Starting serial execution
 keywords> Lattice vectors calculated as:
   5.1840000000000002        0.0000000000000000        0.0000000000000000     
   3.1742845033899394E-016   5.1840000000000002        0.0000000000000000     
   3.1742845033899394E-016   8.3365078159236830E-016   5.1840000000000002     
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
keywords> Using guidesym inverse quadratic function
keywords> guide symmetry group C3  exponent, magnitude, RMS switch:        4.0000000000        0.1250000000        0.0125000000
keywords> Use guidesym analysis to suggest quench configurations; sigma=     3.000000000    
keywords> optimise orientation of point group reference frame for guide symmetry:
          BH steps, RMS convergence, maximum LBFGS iterations and step size:     20    0.1000000000E-05    50    0.2000000000    
io1> Initial coordinates:
 DU        0.6249565733        1.4448014525        1.4462984075
 DU        0.9241501707        0.5144224385       -0.5743092928
 DU        0.0206217007        0.5271755527       -1.1841214172
 DU        1.4298128990       -0.8397229175        1.0773016487
 DU       -0.8060681260       -1.0777784240       -0.9099413146
 DU       -0.6503332265        0.1787620278        1.5411206611
 DU        0.6008985843        0.3924896546       -1.4291848458
 DU        0.9770582775       -0.4346262752       -1.4549338180
 DU        0.2821850878       -0.2291033424       -0.1391721745
 DU        0.4664201096       -1.1013867619        1.1517233372
 DU       -0.9173134097       -0.2335257764       -0.1605109691
 DU        0.8273010772       -0.4997073261        1.5006854009
 DU       -0.3856971441       -0.7981469856        1.0264995527
 DU        0.3296602111        0.0783388349       -0.4726772410
 DU        0.7097936212       -1.5987143111        1.5768137713
 DU       -0.6830458832       -0.0405943077       -0.9324168077
 DU       -0.3969548632        1.0654582749       -1.2502410339
 DU        0.4890311417       -0.4546793548       -0.1999600489
 DU        0.5152399727        0.2299072669       -0.5863943361
 DU       -0.2648803030        0.2393251154       -1.0130654417
 DU        1.1519385019        1.4573847543       -0.8645707632
 DU        1.2159784190       -1.1957152802        0.8836100156
 DU       -0.4730943850        1.5781335420        0.6274269926
 DU        0.0805939234       -1.4572141595       -0.1043268764
 DU        1.7226609963       -0.3585967699       -1.1570986476
 DU        0.0122472410        0.8364532501       -0.6158163761
 DU       -0.5314404339        0.5966887518        0.9588764900
 DU       -1.1595429879        1.0352038570        0.1094973266
 DU        0.1594889989        0.1700803375        0.6564004801
 DU       -0.5499758109        0.5270156350       -1.5228057237
 DU       -1.2203437994       -1.6903823936        1.1316989740
 DU       -0.2214882228       -1.4654082442        0.9454199844
 DU       -1.6800961950       -0.3230930552        1.5194474101
 DU       -0.0263251104       -0.1604315288       -0.9356268243
 DU       -0.1979350657        0.9724796472        0.8232957677
 DU        0.2547841145        0.6461238101       -0.4401461917
 DU       -0.1560519467        1.4428866068        1.3566756285
 DU        0.3363014292        0.4393411929       -0.2253283414
 DU       -0.9426572298        0.8340095211        0.7243396890
 DU        1.4011582420        0.4508667863        0.3334141322
 DU        1.7278453772       -1.3016484562       -1.1667342289
 DU       -1.4844842251       -0.0044854489        0.9597090260
 DU       -1.5802072198       -0.8303679169        0.9304572969
 DU        0.7278256261       -1.3573384876       -1.6757533593
 DU        1.5101166108        1.0581988790       -1.2665397956
 DU        0.8718288058        0.5402012111       -0.9034072465
 DU        0.4626681630        1.4402551310       -0.5011937540
 DU       -0.1989338411       -0.6230095189        0.3037936843
 DU        1.1240781230        1.4863542687       -0.8261853037
 DU       -1.5534237920        0.8224951581       -0.8443099634
 DU       -0.8638500504        0.1031587837       -1.5111880918
 DU        0.0289858527       -1.4278770007        0.9672383497
 DU        0.6081120973       -0.8291949623       -1.7252310582
 DU        1.0773105223        1.1317051763       -0.3534705622
 DU       -1.0039033595       -0.5556874780       -0.8375148928
 DU       -1.3042795191       -0.1355567057        0.5486167064
 DU       -1.0508296730       -0.8440341026        0.6482328551
 DU       -1.4890703515        0.8897103393       -1.1649998904
 DU       -1.2405782493       -0.8130703135       -0.4058936539
 DU        0.9424937616       -0.5323676765       -1.5771260155
 DU       -0.6779275280        0.4401487243        0.8577833484
 DU       -0.4977510705       -0.2419481467       -1.2250941472
 DU       -1.7195743784       -0.1908561835        0.0594773783
 DU       -0.6539361406       -0.6352688783       -0.1850487902
  64 Stillinger-Weber Si atoms
In run   1 temperature=      0.1800 step size and angular threshold=      0.3800      0.0000 all fixed
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Periodic boundary conditions, box lengths:       5.1840000      5.1840000      5.1840000
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     6
Maximum step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.8000000000E-02
Final  quench tolerance for RMS gradient     0.1000000000E-04
Energy difference criterion for minima=        0.0030000000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:   2000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -127.9000000000 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target or any value below
Runs will be reseeded if the energy does not decrease by at least      0.00300 within  40000 steps
CSMinit> Set up guide symmetry for point group C3 order=     3
main> point group order=       3
symmetry operation        1
     1.000000000         0.000000000         0.000000000    
     0.000000000         1.000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        2
   -0.5000000000       -0.8660254038         0.000000000    
    0.8660254038       -0.5000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        3
   -0.5000000000        0.8660254038         0.000000000    
   -0.8660254038       -0.5000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
mc> Calculating initial energy
mc> calling guidesymopt
guidesymopt> initial guidesym value for identity orientation=    -44.00700564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -45.61222669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -43.68540231     iterations=    11 aa     -1.13189         1.42122        -1.67742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -44.16899418     iterations=    11 aa      1.20579         1.81534        0.308339    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -45.61222669     iterations=    12 aa    -0.157480E-01    0.571453        -1.44561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -44.25099373     iterations=    14 aa     -2.10923        0.728414        0.656663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -44.25099373     iterations=     9 aa      1.16345        0.989453         2.83637    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -45.61222669     iterations=     9 aa      1.52990        -2.13132       -0.101867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -43.96646144     iterations=    19 aa      1.11460       -0.414888        -2.26113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -43.96646144     iterations=     7 aa    -0.967263        -2.00972        0.260355    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -45.61222669     iterations=     8 aa    -0.784963        -2.69862       -0.651371    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -45.61222669     iterations=    10 aa      2.74626        0.379148        0.597381    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -45.61222669     iterations=     8 aa    -0.593153       -0.500506E-01     1.72778    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -45.61222669     iterations=    20 aa     -1.92871        -2.28015       -0.793219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -44.16899418     iterations=    15 aa    -0.319547       -0.972968        0.985251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -44.25099373     iterations=    13 aa    -0.709861         2.06007       -0.377124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -44.25099373     iterations=    12 aa    -0.391436        -1.09127        -1.81802    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -45.61222669     iterations=    19 aa      2.52740         1.46378        0.756633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -43.77347701     iterations=     9 aa    -0.249918        -1.43838        0.894646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -44.16899418     iterations=    17 aa     0.184031        -1.13942         1.84153    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -45.61222669     iterations=     8 aa    -0.536539        0.124878         1.11981    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -45.61222669     iterations=    20 aa      2.06258        -1.62062        0.951185E-01
guidesymopt> BEST orientation guidesym value     -45.61222669     for aa      2.746261488        0.3791480910        0.5973810313     acc/rej=     9    11
mc> initial energy=     260688.6213    
guidesymcheck> called for configuration with energy=     260688.6213     RMS=     0.000000000    
guidesymcheck> mean and sd:         0.2803511311        0.2103174240 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.0048181748        1.0048181748        6.2121256391
guidesymcheck> mean and sd:         0.2774755826        0.2001483594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        0.9902384591        1.7786508127        8.0175436466
mc> calling initial quench
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -118.8836801        0.1000000000E+11
 Qu          0 E=    -118.883680081792     steps=  239 RMS= 0.78353E-02 Markov E=    -118.883680081792     t=        0.2
 mc> Starting run of    2000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
guidesymopt> initial guidesym value for identity orientation=    -20.89162243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21119232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.59983135     iterations=    11 aa      1.91112       -0.573445        0.464513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.35681926     iterations=    13 aa    -0.332411       -0.132901        -1.29217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.46006390     iterations=    16 aa     -2.39128        0.367839        0.716688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23121438     iterations=    12 aa     0.779816E-01    -2.06078        -1.51112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08337754     iterations=    13 aa      2.01600        0.165278        -1.37518    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14659203     iterations=    15 aa      1.74091         1.87380        0.479952    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.59983135     iterations=    16 aa    -0.224962         1.25988        -1.30293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14659203     iterations=    13 aa      1.16746         2.37033        0.688119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.35681926     iterations=    12 aa      2.73438        0.884529       -0.318763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22940542     iterations=    15 aa      1.59112         1.02871        -1.36233    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.36482461     iterations=    11 aa      1.21682       -0.258345        -2.18773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.40749718     iterations=     7 aa    -0.913817E-01   -0.736107         1.11145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97798105     iterations=     9 aa     -1.15377       -0.289890        -1.92753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03061306     iterations=    17 aa    -0.840371E-01    -2.76044       -0.433455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10773394     iterations=     8 aa     0.734695        0.834532        -1.43601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81571586     iterations=    11 aa    -0.121915        -1.59056        -1.03178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10773394     iterations=     9 aa     0.175617        -2.12711        0.145158E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59983135     iterations=    20 aa     0.674075        -1.93238       -0.755317    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59983135     iterations=    10 aa     0.691887         1.42355        -2.32933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14659203     iterations=     9 aa      1.58382        -2.27603       -0.872441    
guidesymopt> BEST orientation guidesym value     -21.59983135     for aa     0.6740746975        -1.932378586       -0.7553167278     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -118.8836801     RMS=    0.7835253822E-02
guidesymcheck> mean and sd:         0.4173643027        0.3342788441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5190010680        1.5190010680       -2.7669089068
guidesymcheck> mean and sd:         0.4498807504        0.3874528547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.7672186959        2.3050431250       -3.5761221173
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -118.1545592        0.1000000000E+11
 Qu          1 E=    -118.154559233123     steps=  129 RMS= 0.43033E-02 Markov E=    -118.883680081792     t=        0.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -118.6335293        -118.1545592    
 Qu          2 E=    -118.633529281108     steps=  142 RMS= 0.73256E-02 Markov E=    -118.883680081792     t=        0.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -118.5623693        -118.1545592    
 Qu          3 E=    -118.562369311771     steps=   81 RMS= 0.77375E-02 Markov E=    -118.883680081792     t=        0.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          4 E=    -118.884276562573     steps=   63 RMS= 0.68359E-02 Markov E=    -118.883680081792     t=        0.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          5 E=    -118.885706419818     steps=   96 RMS= 0.76145E-02 Markov E=    -118.884276562573     t=        0.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -119.2090486        -118.8857064    
 Qu          6 E=    -119.209048625458     steps=  108 RMS= 0.67849E-02 Markov E=    -118.885706419818     t=        0.6
guidesymopt> initial guidesym value for identity orientation=    -20.77909523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04268774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04268774     iterations=    15 aa    -0.294456        0.763987        -1.08587    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17449595     iterations=    10 aa      1.08953         1.98468        0.353282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88288113     iterations=     9 aa      1.49075        0.232887         2.09678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73101423     iterations=    12 aa     0.426078E-01     1.45364         1.32240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81432509     iterations=     8 aa    -0.124405        -2.81138        -1.59668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96369606     iterations=     8 aa    -0.507794       -0.982609         1.27290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88049712     iterations=    10 aa    -0.459343         1.01656         1.45259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14858074     iterations=    12 aa      1.87625       -0.831642         1.70896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97928685     iterations=     8 aa     -1.67080       -0.275178E-01   -0.139997    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28340756     iterations=    12 aa     0.468343        0.833544        0.931074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04268774     iterations=    15 aa      1.73312        -1.61385       -0.116113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92522386     iterations=     8 aa      1.27953       -0.172194        0.352197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17449595     iterations=    11 aa    -0.267578       -0.906007         1.00883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91057527     iterations=    10 aa    -0.759915        -1.65708         2.49298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14858074     iterations=    10 aa     -2.11928       -0.355981        -1.86294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04268774     iterations=    17 aa      2.39549       -0.323586        0.469932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91617864     iterations=     9 aa    -0.367148        0.452478E-01    -1.19121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16890459     iterations=    10 aa    -0.139042       -0.724916         1.02943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88049712     iterations=     9 aa     0.856465        0.623865        -1.02732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03798247     iterations=     9 aa      1.61274        0.472604       -0.296189    
guidesymopt> BEST orientation guidesym value     -21.28340756     for aa     0.4683433376        0.8335438631        0.9310737330     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2090486     RMS=    0.6784889262E-02
guidesymcheck> mean and sd:         0.4639335818        0.3502404113 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5393605000        1.5393605000       -3.6016359398
      60        1.5971894017        1.5971894017       -3.3626311001
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -118.1280924        0.1000000000E+11
guidesymcheck> suggest Qu          7 E=     -118.1280924437 steps=  118 RMS= 0.73998E-02                               t=        0.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -119.3235415        -119.2090486    
guidesymcheck> suggest Qu          8 E=     -119.3235415214 steps=   84 RMS= 0.69825E-02                               t=        0.7
guidesymcheck> mean and sd:         0.4629725005        0.3287750152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7289635343        2.5961828675       -3.4081101850
guidesymcheck> new minimum improves the energy from     -119.2090486     to     -119.3235415    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -118.3040479        -118.1545592    
 Qu          9 E=    -118.304047916430     steps=  115 RMS= 0.76860E-02 Markov E=    -119.323541521394     t=        0.8
guidesymopt> initial guidesym value for identity orientation=    -20.80500835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11246732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11246732     iterations=     7 aa      2.23052       -0.954877        0.238375    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.40593316     iterations=     9 aa     0.772537        0.450173       -0.100552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77678272     iterations=    12 aa     0.170250E-01   -0.185439        0.968339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11246732     iterations=    11 aa     0.773622        0.869443        -3.04310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01580246     iterations=     7 aa     -1.46646        0.941234       -0.978142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91116640     iterations=    14 aa     0.949087       -0.445932        0.915202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01580246     iterations=     7 aa     -1.51575       -0.713523        0.547277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10775099     iterations=     9 aa      1.92237        0.214075        -2.13564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82526251     iterations=    10 aa    -0.619520E-01   -0.377554       -0.570481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05550250     iterations=    14 aa    -0.757254         2.38877         1.17836    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13071328     iterations=     9 aa     -1.88463       -0.397692       -0.961958E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12784699     iterations=     6 aa     0.749378       -0.603210         2.75142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73433278     iterations=    13 aa    -0.183165        -2.50232       -0.234954E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11246732     iterations=    11 aa    -0.252298        0.726391        -1.09000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75723867     iterations=     8 aa     -1.23396        0.121750        0.527729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12784699     iterations=    10 aa     -1.50238         2.28403        0.862054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00348732     iterations=    10 aa    -0.622033       -0.398465         1.70822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12784699     iterations=    17 aa    -0.589975       -0.361567       -0.890914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12784699     iterations=    25 aa    -0.761744       -0.806743E-01    -1.73903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71129932     iterations=    10 aa     -1.24214        -1.43136        0.188952    
guidesymopt> BEST orientation guidesym value     -21.40593316     for aa     0.7725372856        0.4501729635       -0.1005521692     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3235415     RMS=    0.7686034161E-02
guidesymcheck> mean and sd:         0.4292363960        0.3419692587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5185930589        1.5185930589       -3.2491834335
guidesymcheck> mean and sd:         0.4270224553        0.3361877692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4450434056        2.7446631462       -3.4081101850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -118.5518647        -118.3040479    
 Qu         10 E=    -118.551864737422     steps=  114 RMS= 0.75854E-02 Markov E=    -119.323541521394     t=        0.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -118.3731051        -118.3040479    
 Qu         11 E=    -118.373105111229     steps=  177 RMS= 0.51476E-02 Markov E=    -119.323541521394     t=        1.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -118.7308611        -118.6335293    
 Qu         12 E=    -118.730861056976     steps=  118 RMS= 0.73912E-02 Markov E=    -119.323541521394     t=        1.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -119.2745026        -119.2090486    
 Qu         13 E=    -119.274502604861     steps=  102 RMS= 0.49395E-02 Markov E=    -119.323541521394     t=        1.1
guidesymopt> initial guidesym value for identity orientation=    -20.63288282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47099303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82177573     iterations=     7 aa      1.07633        -2.03447        -2.02195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08506598     iterations=    19 aa    -0.313057         1.13600       -0.738918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94763364     iterations=     7 aa      2.46317        0.773027        0.885476    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08506598     iterations=    10 aa      2.14395       -0.162056         1.00568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81482286     iterations=    16 aa      1.15652       -0.426152        0.851165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97151326     iterations=     8 aa    -0.190491E-01    -1.60441        0.189411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82937407     iterations=     9 aa      2.59999        0.993368       -0.278521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82177573     iterations=     9 aa      1.50432        0.789623        0.833564E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47099303     iterations=    17 aa      3.27224        -1.06289         1.28941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68325086     iterations=     8 aa     0.676719         1.09682         2.00134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90235743     iterations=    13 aa     -1.72825         1.57447       -0.146497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82937407     iterations=     8 aa     -2.56139         1.76716        0.624648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85323672     iterations=    11 aa     0.425835        -1.96140        -2.14062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90235743     iterations=    12 aa     -2.36357        0.287815        0.461812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02596641     iterations=    10 aa     0.976656         1.35141        -2.56138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81482286     iterations=    10 aa     0.737318       -0.934183       -0.111836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08506598     iterations=    20 aa    -0.929758        0.690518        0.435987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83644738     iterations=     9 aa      1.45754         1.51218       -0.190038E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02596641     iterations=    13 aa      1.84958         1.68334         1.60624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97151326     iterations=    12 aa    -0.234437         1.53991        0.451452    
guidesymopt> BEST orientation guidesym value     -21.47099303     for aa     0.4307315161        0.8135057299        0.9090118533     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.2745026     RMS=    0.4939456811E-02
guidesymcheck> mean and sd:         0.4103149180        0.3539451345 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.5427281947        1.5427281947       -3.5682076721
      37        1.6976517213        1.6976517213       -3.2337135908
guidesymcheck> suggest replacing atom       37 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         14 E=     -119.2736139258 steps=   98 RMS= 0.77054E-02                               t=        1.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         15 E=     -117.7439137445 steps=   53 RMS= 0.76370E-02                               t=        1.3
guidesymcheck> mean and sd:         0.4135486114        0.3359256444 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -118.4942061        -118.3731051    
 Qu         16 E=    -118.494206081516     steps=  120 RMS= 0.77418E-02 Markov E=    -119.274502604861     t=        1.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         17 E=    -119.273736788602     steps=   77 RMS= 0.71478E-02 Markov E=    -119.274502604861     t=        1.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -119.2234921        -119.2090486    
 Qu         18 E=    -119.223492066013     steps=  101 RMS= 0.65146E-02 Markov E=    -119.273736788602     t=        1.4
guidesymopt> initial guidesym value for identity orientation=    -20.41044586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30595064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91158134     iterations=     8 aa     0.645986        0.604008        0.138767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30595064     iterations=     8 aa     0.543102         1.46800        -2.02907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53648342     iterations=    13 aa      2.42584        -1.45407       -0.817150E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30595064     iterations=     8 aa    -0.457911         1.21390       -0.855070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90267139     iterations=     8 aa      1.32223         2.32937       -0.845519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65909578     iterations=     7 aa      1.62706       -0.963205         1.77074    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30595064     iterations=    15 aa     -1.67135        -1.92355        -1.83986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91158134     iterations=     8 aa     -2.31751       -0.247565       -0.595926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98104316     iterations=    11 aa    -0.439390        -1.11882        -2.52576    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30595064     iterations=    31 aa     -1.32653        0.967580E-01     1.10208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90267139     iterations=    13 aa     -1.96051         1.51111        0.322371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91158134     iterations=    10 aa     0.476729        0.762659        0.624429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84040025     iterations=    10 aa     -1.12693        -1.52476         1.25536    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30595064     iterations=    25 aa    -0.815662        0.953564       -0.258075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47947611     iterations=    10 aa     -1.87600        -2.28284       -0.508128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91158134     iterations=    14 aa     -2.36027        0.767655       -0.982723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49598332     iterations=    11 aa    -0.189521        0.523723       -0.751502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72324378     iterations=     9 aa      1.82929       -0.708545        -2.38784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98104316     iterations=    14 aa     -2.30147       -0.872733        0.919950    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30595064     iterations=    25 aa      1.83613         1.16438        -2.88425    
guidesymopt> BEST orientation guidesym value     -21.30595064     for aa    -0.8156623194        0.9535635983       -0.2580747226     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.2234921     RMS=    0.6514553419E-02
guidesymcheck> mean and sd:         0.4447985714        0.3677339798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8264099554        1.8264099554       -3.4924630679
guidesymcheck> mean and sd:         0.4548631691        0.4414359634 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8542842816        3.6806942370       -3.4924630679
      33        2.4231105750        3.1502885602       -3.5556228017
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -118.6938432        -118.6335293    
guidesymcheck> suggest Qu         19 E=     -118.6938432150 steps=  106 RMS= 0.62877E-02                               t=        1.5
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -118.6063532        -118.5623693    
guidesymcheck> suggest Qu         20 E=     -118.6063532103 steps=   74 RMS= 0.57025E-02                               t=        1.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -118.6250737        -118.6063532    
 Qu         21 E=    -118.625073736579     steps=   91 RMS= 0.74301E-02 Markov E=    -119.223492066013     t=        1.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         22 E=    -118.083305600831     steps=  101 RMS= 0.66814E-02 Markov E=    -119.223492066013     t=        1.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -119.5782275        -119.3235415    
 Qu         23 E=    -119.578227483368     steps=  157 RMS= 0.64408E-02 Markov E=    -119.223492066013     t=        1.8
guidesymopt> initial guidesym value for identity orientation=    -20.09878415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52178244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38250567     iterations=    10 aa      2.21520        -1.63566         1.70077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32056154     iterations=    15 aa     -1.02791        -1.23881       -0.549790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11679819     iterations=    15 aa     0.567657E-01     1.97303         1.65398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50112504     iterations=    11 aa    -0.945202E-01    0.777417        -1.17468    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62463957     iterations=     9 aa      1.75485        -2.19358        -1.26063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38250567     iterations=     8 aa      1.30251       -0.666873        -2.28443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52178244     iterations=    15 aa     0.959665        0.816093E-01    -1.02264    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62463957     iterations=    16 aa    -0.410228E-01   -0.972649         1.73416    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70050398     iterations=    11 aa    -0.296205        -1.95367        -1.19537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38216605     iterations=    11 aa     -1.80615        -1.48406         1.89310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31771434     iterations=    13 aa     -2.30911         1.13270         1.62006    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73683509     iterations=    10 aa     0.896013        0.469700         2.12028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10250706     iterations=    11 aa     0.935418         1.54867         1.78057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09796387     iterations=     8 aa      1.03013         2.84846       -0.156878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62463957     iterations=    10 aa      2.12625        0.889205       -0.208481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64361972     iterations=    11 aa     0.925482        -1.87532        0.250909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70405757     iterations=    10 aa     0.952275         1.29925        -2.23127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20720374     iterations=     6 aa     0.719793       -0.314915        -2.21376    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73683509     iterations=    11 aa     0.857533        0.688300         2.46697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15047383     iterations=    16 aa    -0.362286        -2.37871       -0.969096E-01
guidesymopt> BEST orientation guidesym value     -20.73683509     for aa     0.8575334742        0.6882997623         2.466970495     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5782275     RMS=    0.6440767136E-02
guidesymcheck> mean and sd:         0.4748813170        0.3855190646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.0281639102        2.0281639102       -3.5348017347
guidesymcheck> mean and sd:         0.4778577493        0.3572155527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6452886838        2.1330051396       -3.5409617352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.0517394        -119.5782275    
 Qu         24 E=    -120.051739429258     steps=   88 RMS= 0.58992E-02 Markov E=    -119.578227483368     t=        1.9
guidesymopt> initial guidesym value for identity orientation=    -20.00584616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58916931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27157264     iterations=    12 aa     -1.10791        0.481889        -2.70462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31332719     iterations=    14 aa      1.13602         1.24387        0.835399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51203917     iterations=    15 aa     0.799345        -2.33104         1.24835    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73441535     iterations=    10 aa    -0.281271       -0.833200         1.45924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27157264     iterations=    29 aa    -0.677672         2.34672        0.771037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47036472     iterations=    19 aa     0.431212       -0.100481        0.399694    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76581813     iterations=    11 aa    -0.699373         2.30702       -0.519562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32739912     iterations=    11 aa    -0.714821        -1.04296       -0.534311    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42578495     iterations=    16 aa      1.54919       -0.827011       -0.450987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10254458     iterations=     9 aa     0.239012        0.717606       -0.424458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42578495     iterations=    10 aa      1.52450         1.11981         1.16892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27157264     iterations=    20 aa     0.891746         2.12841        0.114357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01268600     iterations=     9 aa    -0.950745        -2.86465        0.701771E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35659808     iterations=    15 aa     0.840908        0.737457        0.469053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58916931     iterations=    12 aa     -1.41026         1.61691       -0.148882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41643383     iterations=    16 aa    -0.446385        0.952123        0.246621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22050611     iterations=    12 aa     -1.78435         2.29006       -0.336563E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29996437     iterations=    20 aa     0.925486       -0.814725        -1.00770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70507047     iterations=    15 aa      1.26481         1.30489        -2.33632    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76581813     iterations=    15 aa      2.08971         2.06463        -1.22892    
guidesymopt> BEST orientation guidesym value     -20.76581813     for aa      2.089710798         2.064627048        -1.228919201     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0517394     RMS=    0.5899238643E-02
guidesymcheck> mean and sd:         0.5182209987        0.4857421593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.8673105642        2.8673105642       -3.6397581972
guidesymcheck> mean and sd:         0.4948082585        0.4608044216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.6045627292        3.2120774106       -3.5565676109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -119.6405542        -119.5782275    
 Qu         25 E=    -119.640554170700     steps=   67 RMS= 0.79485E-02 Markov E=    -120.051739429258     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -118.9050468        -118.8857064    
 Qu         26 E=    -118.905046826436     steps=   85 RMS= 0.66622E-02 Markov E=    -120.051739429258     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -119.4793244        -119.3235415    
 Qu         27 E=    -119.479324374496     steps=  107 RMS= 0.49633E-02 Markov E=    -120.051739429258     t=        2.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -119.0867145        -118.9050468    
 Qu         28 E=    -119.086714498780     steps=  129 RMS= 0.76008E-02 Markov E=    -120.051739429258     t=        2.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.2846146        -120.0517394    
 Qu         29 E=    -120.284614598359     steps=  193 RMS= 0.79454E-02 Markov E=    -120.051739429258     t=        2.2
guidesymopt> initial guidesym value for identity orientation=    -19.96238909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72166927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41279125     iterations=     9 aa    -0.608321         2.19771        -1.50332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24199344     iterations=     8 aa     -1.22437        -1.88451        0.733997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43736371     iterations=    12 aa      2.51664        -1.04595        -1.42532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55644976     iterations=    18 aa    -0.781000        -2.22208        0.426243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41279125     iterations=    15 aa     0.719515         1.33106         1.97388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28903181     iterations=     5 aa     0.738289       -0.781719        0.830553    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82697508     iterations=    18 aa    -0.835524       -0.548296E-01   -0.777773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72166927     iterations=     8 aa     0.869257        0.566550         2.47776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41050057     iterations=    10 aa    -0.145913       -0.632211        -1.02721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60972791     iterations=     8 aa      1.14179        0.438437         1.92663    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82697508     iterations=    17 aa    -0.859582        0.155741        -1.23664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09805648     iterations=     8 aa      2.28839         1.06266        0.605784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41419469     iterations=    10 aa     0.452392        0.413265         1.67272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36187543     iterations=    16 aa     0.227780         2.00915        -2.29090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36951916     iterations=     7 aa      1.04887        -1.28526        -1.70173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60972791     iterations=     8 aa     -2.19733        -1.08901         1.25813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37455786     iterations=     9 aa    -0.532022       -0.977717       -0.271683    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88238906     iterations=    12 aa     -1.13399        0.231786         1.45928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36951916     iterations=     7 aa      1.26846        0.655070        0.503112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72166927     iterations=    12 aa     0.645816       -0.428091        0.307176    
guidesymopt> BEST orientation guidesym value     -20.88238906     for aa     -1.133988143        0.2317857560         1.459275166     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2846146     RMS=    0.7945427528E-02
guidesymcheck> mean and sd:         0.4550793870        0.3567604606 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.6784319562        1.6784319562       -3.6885063759
      60        1.7392531931        1.7392531931       -3.4608806724
guidesymcheck> suggest replacing atom       60 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -119.5900548        -119.5782275    
guidesymcheck> suggest Qu         30 E=     -119.5900548327 steps=   72 RMS= 0.74512E-02                               t=        2.3
guidesymcheck> suggest replacing atom       32 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.1078970        -120.0517394    
guidesymcheck> suggest Qu         31 E=     -120.1078969739 steps=   76 RMS= 0.78860E-02                               t=        2.4
guidesymcheck> mean and sd:         0.4531654828        0.3202413501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -119.9767580        -119.6405542    
 Qu         32 E=    -119.976758042176     steps=  107 RMS= 0.50990E-02 Markov E=    -120.284614598359     t=        2.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.2755566        -120.1078970    
 Qu         33 E=    -120.275556554459     steps=  100 RMS= 0.75035E-02 Markov E=    -120.284614598359     t=        2.5
guidesymopt> initial guidesym value for identity orientation=    -19.97764773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73292625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56820395     iterations=    14 aa    -0.214615       -0.859406         1.48991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93781296     iterations=     9 aa    -0.774115        -2.14034       -0.993566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56820395     iterations=    12 aa      2.24976        0.690736       -0.233501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40732403     iterations=    10 aa     0.689173         1.79872       -0.123605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40732403     iterations=    10 aa     -2.08902         1.14863         1.61807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52984964     iterations=     7 aa      1.26396        0.253242E-01   -0.544494    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93781296     iterations=     9 aa      2.40540        0.209475         1.25943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18386542     iterations=    19 aa    -0.257578        -2.90119        0.327127E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73292625     iterations=    14 aa     -1.51287        -1.41791       -0.711333E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61578468     iterations=    26 aa    -0.506416         2.02345       -0.556340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46938246     iterations=    15 aa     -1.87301       -0.436736        0.436925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18386542     iterations=    10 aa     0.174117        0.171735        -1.20699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65342392     iterations=    18 aa     0.924452       -0.478233        -2.35920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41592141     iterations=     7 aa     0.890295        0.163852         2.72213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61578468     iterations=    10 aa    -0.641318         1.97071       -0.471850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51488395     iterations=    10 aa      3.40934        0.935468       -0.578625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61578468     iterations=    19 aa    -0.650795         1.96669       -0.465789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52153461     iterations=     6 aa     0.504993        0.699698        -1.91632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54660349     iterations=     9 aa     -2.15276        0.549897         1.88299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52885476     iterations=     9 aa     -1.00086        0.160688        -1.03196    
guidesymopt> BEST orientation guidesym value     -20.93781296     for aa    -0.7741149514        -2.140342337       -0.9935662794     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2755566     RMS=    0.7503478199E-02
guidesymcheck> mean and sd:         0.4493113408        0.3479373963 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4601392873        0.3598089109 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.2937892        -120.2846146    
 Qu         34 E=    -120.293789221799     steps=   64 RMS= 0.57646E-02 Markov E=    -120.275556554459     t=        2.5
guidesymopt> initial guidesym value for identity orientation=    -20.03450500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03695275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19572100     iterations=     7 aa     -1.94059       -0.146946         1.44922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45548045     iterations=     9 aa     0.165125        -2.21006       -0.976738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71783451     iterations=    18 aa     0.941099        0.164438        -1.02848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34331196     iterations=    13 aa     -1.14242         1.30209         2.12019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53207056     iterations=     8 aa     -2.27202       -0.298534         1.26858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34331196     iterations=    21 aa     -2.08699        0.761914         2.73061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27377330     iterations=    14 aa    -0.519347        -1.54631         1.47926    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03695275     iterations=    10 aa    -0.847015        0.636556        0.736450    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03695275     iterations=    11 aa     -1.08549        0.319902         1.37817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29554662     iterations=     9 aa     0.702129        -2.82321        0.116348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76905910     iterations=     6 aa     0.745098        0.795421        0.126000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32003588     iterations=     6 aa     -1.58055         1.44445       -0.705763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45077511     iterations=    18 aa     -1.20680         2.03836        -1.66681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40839807     iterations=     9 aa     -1.41200        0.800357       -0.578515    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03695275     iterations=    16 aa     -1.28008       -0.168069         2.10291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41693391     iterations=    16 aa     -1.37547         1.11265       -0.882679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32003588     iterations=     7 aa     0.926721        0.778669         1.52673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53207056     iterations=    10 aa      1.16581       -0.317107         1.18702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45908319     iterations=    14 aa     0.860472        -1.04641         1.62504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58595211     iterations=     9 aa      2.18400        -1.08439        0.567362    
guidesymopt> BEST orientation guidesym value     -21.03695275     for aa     -1.280081186       -0.1680688994         2.102910153     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2937892     RMS=    0.5764627153E-02
guidesymcheck> mean and sd:         0.4491334779        0.3508539708 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4395272060        0.3608595131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6647731265        2.9739718267       -3.4725715867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         35 E=    -120.293678822003     steps=  113 RMS= 0.51116E-02 Markov E=    -120.293789221799     t=        2.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         36 E=    -119.464560607691     steps=   85 RMS= 0.56994E-02 Markov E=    -120.293678822003     t=        2.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.1546553        -120.1078970    
 Qu         37 E=    -120.154655311437     steps=   93 RMS= 0.68081E-02 Markov E=    -120.293678822003     t=        2.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         38 E=    -119.531116610130     steps=  112 RMS= 0.70330E-02 Markov E=    -120.293678822003     t=        2.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -119.7073642        -119.6405542    
 Qu         39 E=    -119.707364197264     steps=   83 RMS= 0.64008E-02 Markov E=    -120.293678822003     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         40 E=    -118.830306782542     steps=   91 RMS= 0.73107E-02 Markov E=    -120.293678822003     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -119.6748377        -119.6405542    
 Qu         41 E=    -119.674837741109     steps=   75 RMS= 0.51193E-02 Markov E=    -120.293678822003     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         42 E=    -119.427851544240     steps=   57 RMS= 0.61875E-02 Markov E=    -120.293678822003     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         43 E=    -120.292589589468     steps=   65 RMS= 0.64915E-02 Markov E=    -120.293678822003     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -119.7585471        -119.7073642    
 Qu         44 E=    -119.758547124481     steps=  112 RMS= 0.54958E-02 Markov E=    -120.292589589468     t=        3.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.2465083        -120.1546553    
 Qu         45 E=    -120.246508295524     steps=   67 RMS= 0.71809E-02 Markov E=    -120.292589589468     t=        3.1
guidesymopt> initial guidesym value for identity orientation=    -20.25259329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39334118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26916188     iterations=     8 aa      2.33136        -1.63375       -0.262332E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51547598     iterations=     9 aa      2.08808         1.20171         1.31706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45866755     iterations=     6 aa    -0.255909         2.06893        -1.24382    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56042699     iterations=     7 aa     -1.47958        -2.41281        0.715553    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83584069     iterations=     9 aa     0.956010        0.282851         1.85253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33497733     iterations=    14 aa      1.30637        -2.31688        -1.46126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52576698     iterations=     9 aa     0.392928        -1.19384        0.982070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62212929     iterations=    18 aa     -1.52922       -0.713817        0.599513    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04324201     iterations=    18 aa     0.535431         1.07213        -1.72711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83584069     iterations=    13 aa    -0.704325        -3.20554         1.30649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65878840     iterations=     8 aa      2.60110        0.239280        0.995513    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04324201     iterations=    15 aa     0.367182         1.09150        -1.48398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56042699     iterations=     9 aa     0.393680        0.519802         2.03103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83584069     iterations=     7 aa     -1.61104        -2.49271         1.32810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56042699     iterations=    15 aa     -1.42051         2.34808       -0.598912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62212929     iterations=    16 aa     0.379950         2.49374        -2.28113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83584069     iterations=     9 aa     0.956882        0.320689         1.91746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26916188     iterations=    13 aa     -2.43145        -2.08120       -0.452682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70981192     iterations=     9 aa    -0.476029        -1.21741        -1.69521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54022909     iterations=    11 aa     0.228420E-02     1.54682       -0.671067E-01
guidesymopt> BEST orientation guidesym value     -21.04324201     for aa     0.5354310646         1.072132773        -1.727114723     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2465083     RMS=    0.7180903323E-02
guidesymcheck> mean and sd:         0.4546924632        0.3695820988 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4619444637        0.4192515175 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.8572641213        2.7748362328       -3.8425326730
      44        2.1543923436        3.1992530934       -3.4102752410
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         46 E=     -119.2586071356 steps=   82 RMS= 0.69794E-02                               t=        3.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         47 E=     -119.4498361727 steps=   78 RMS= 0.67738E-02                               t=        3.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         48 E=    -119.129039493078     steps=  112 RMS= 0.65877E-02 Markov E=    -120.246508295524     t=        3.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         49 E=    -119.592640652001     steps=  144 RMS= 0.75733E-02 Markov E=    -120.246508295524     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         50 E=    -120.246682223436     steps=   52 RMS= 0.64689E-02 Markov E=    -120.246508295524     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -120.2224649        -120.1546553    
 Qu         51 E=    -120.222464894647     steps=  160 RMS= 0.78797E-02 Markov E=    -120.246682223436     t=        3.5
guidesymopt> initial guidesym value for identity orientation=    -20.30153496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83243850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02980357     iterations=    11 aa     0.201372         1.09778        0.950626    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02980357     iterations=    19 aa      1.15379        0.145066        -1.31860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74977513     iterations=    13 aa    -0.793497        0.317977        -2.07989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44547862     iterations=     9 aa      2.69661        0.213588        -1.15384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83243850     iterations=    14 aa     -1.15403        0.556264        -2.06298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58413041     iterations=    14 aa     0.223811        -1.57856        0.146358    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27815887     iterations=    12 aa    -0.387410        0.917005       -0.274356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82945780     iterations=     9 aa    -0.714673         1.89162        -1.79760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46021648     iterations=    13 aa     -1.33649        -2.56439        -1.15513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44372779     iterations=     6 aa     0.163148         2.34396         1.84007    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27815887     iterations=     9 aa    -0.356298        -2.23716       -0.796600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78928053     iterations=     9 aa     -2.33505        0.250196         2.09165    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27815887     iterations=    11 aa      2.43420        0.220266         1.18561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46021648     iterations=    10 aa    -0.641715       -0.891077         2.73153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47284126     iterations=    13 aa      3.04506       -0.761302        0.351327    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98869335     iterations=     7 aa     -2.39928        0.369127        0.459663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42730423     iterations=     8 aa     -1.39590         1.76967       -0.953089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98869335     iterations=    10 aa     -2.35214        -1.21255        0.957485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46006086     iterations=     6 aa     0.210029        0.336286        0.816627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58423454     iterations=     9 aa     -1.91374       -0.576308         1.07469    
guidesymopt> BEST orientation guidesym value     -21.27815887     for aa      2.434204058        0.2202662062         1.185608678     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2224649     RMS=    0.7879673681E-02
guidesymcheck> mean and sd:         0.4216153439        0.3799757024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.1242992468        2.1242992468       -3.5808012942
guidesymcheck> mean and sd:         0.4411616901        0.3988010691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7699102432        2.1788619589       -3.4885701333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -119.8874216        -119.7585471    
 Qu         52 E=    -119.887421617340     steps=   81 RMS= 0.79447E-02 Markov E=    -120.222464894647     t=        3.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         53 E=    -119.139744153108     steps=   77 RMS= 0.77806E-02 Markov E=    -120.222464894647     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         54 E=    -119.510362326025     steps=  138 RMS= 0.64017E-02 Markov E=    -120.222464894647     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         55 E=    -119.003674960360     steps=   90 RMS= 0.74561E-02 Markov E=    -120.222464894647     t=        3.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         56 E=    -119.258829379305     steps=  121 RMS= 0.77920E-02 Markov E=    -120.222464894647     t=        3.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         57 E=    -119.843709090238     steps=   62 RMS= 0.78995E-02 Markov E=    -120.222464894647     t=        3.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         58 E=    -118.982474582714     steps=  106 RMS= 0.71016E-02 Markov E=    -120.222464894647     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         59 E=    -119.433811325834     steps=  105 RMS= 0.59498E-02 Markov E=    -120.222464894647     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         60 E=    -119.233057727609     steps=   82 RMS= 0.73569E-02 Markov E=    -120.222464894647     t=        4.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         61 E=    -119.804120381467     steps=   59 RMS= 0.69113E-02 Markov E=    -120.222464894647     t=        4.1
guidesymopt> initial guidesym value for identity orientation=    -20.43379127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99877547    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39103548     iterations=     7 aa     0.436675       -0.653792E-01     2.93442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27413849     iterations=     9 aa    -0.922625        0.468980        0.928651    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27413849     iterations=    12 aa     0.646488        -2.06790       -0.335173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99900807     iterations=    17 aa    -0.662052         1.16652         2.14520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78352517     iterations=    10 aa    -0.452475        -1.39511       -0.348185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.21105305     iterations=    14 aa     0.492353         2.61118       -0.973840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77142456     iterations=     7 aa     -2.27655        0.447241       -0.762175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99900807     iterations=    13 aa    -0.442809         1.18431         1.87810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99900807     iterations=    17 aa    -0.806700        -1.94192        0.369352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85735113     iterations=    10 aa      1.35913       -0.735549       -0.896297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75897438     iterations=     9 aa     0.529107        0.566436        0.415310E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21105305     iterations=    26 aa     -2.16061         1.00387        0.171448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53111234     iterations=     8 aa     -2.04018       -0.366694        0.282820    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27413849     iterations=    10 aa    -0.173036        -2.24435       -0.757422    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27413849     iterations=    21 aa     -1.25138       -0.620738         2.55296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21105305     iterations=     8 aa     0.735002       -0.249380        0.546190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77142456     iterations=    11 aa     -1.23382        -1.89059        0.525598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67674678     iterations=     6 aa    -0.965074E-01     2.96186       -0.785178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76018592     iterations=    22 aa     0.129384        0.221351         1.96014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65211208     iterations=    13 aa    -0.668820        -1.51861       -0.763899    
guidesymopt> BEST orientation guidesym value     -21.27413849     for aa     0.6464880622        -2.067902327       -0.3351725366     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8041204     RMS=    0.6911266788E-02
guidesymcheck> mean and sd:         0.4724845929        0.4702998150 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.9222503829        1.9222503829       -3.6343625528
      44        2.7173303073        2.7173303073       -3.0950524056
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         62 E=     -119.3684336470 steps=   85 RMS= 0.62015E-02                               t=        4.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         63 E=     -118.6929777422 steps=   39 RMS= 0.70104E-02                               t=        4.2
guidesymcheck> mean and sd:         0.4700635334        0.4077501539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8030091415        2.1465428552       -3.3500263854
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         64 E=    -119.694642194649     steps=  128 RMS= 0.37346E-02 Markov E=    -119.804120381467     t=        4.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -120.2185131        -120.1546553    
 Qu         65 E=    -120.218513089423     steps=  126 RMS= 0.65157E-02 Markov E=    -119.804120381467     t=        4.3
guidesymopt> initial guidesym value for identity orientation=    -20.13425457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45509734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66336645     iterations=    16 aa     0.556550E-01    -2.13094        -2.40306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46796243     iterations=    10 aa     0.710972         2.24464         1.92332    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67106110     iterations=    10 aa    -0.875693E-01    -1.50622        0.148444E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77526556     iterations=    11 aa     -2.23140        0.125690E-01   -0.624713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67106110     iterations=    23 aa     0.352927        -1.48548        0.468073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46796243     iterations=     8 aa     0.468286        -2.02230        -1.52854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66336645     iterations=     6 aa     0.108562         1.96201         2.19935    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04966625     iterations=    12 aa      1.67876        0.475345        -3.09835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69793990     iterations=    11 aa     -1.43351        -2.34581        -1.05985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58922132     iterations=    14 aa      1.20045         1.89118        0.642251    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04966625     iterations=    12 aa    -0.894801        0.538513        0.942050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67106110     iterations=    14 aa     0.214431        -1.50203        0.322002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63527307     iterations=    10 aa     -1.66879        0.700438        0.116531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54115035     iterations=    11 aa    -0.634291         1.87596       -0.360791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32136168     iterations=     6 aa     0.137428        0.869916         2.37912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67106110     iterations=    12 aa     0.229577        -1.50067        0.338006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83205288     iterations=    15 aa    -0.836984         1.04419         2.59310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32136168     iterations=     8 aa    -0.657981        -2.65928        0.883684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92113754     iterations=    12 aa    -0.447597       -0.939629        -2.57295    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04966625     iterations=     8 aa     0.613169        -2.06197       -0.261053    
guidesymopt> BEST orientation guidesym value     -21.04966625     for aa      1.678758815        0.4753454315        -3.098350591     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2185131     RMS=    0.6515681916E-02
guidesymcheck> mean and sd:         0.4861685306        0.4337218683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1691974220        2.1691974220       -3.2062410579
guidesymcheck> mean and sd:         0.5050490282        0.4580206804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.1503845245        3.5569638785       -3.3337573386
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         66 E=    -119.174243404353     steps=   86 RMS= 0.65336E-02 Markov E=    -120.218513089423     t=        4.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         67 E=    -119.524701770261     steps=  109 RMS= 0.60958E-02 Markov E=    -120.218513089423     t=        4.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.3707175        -120.2937892    
 Qu         68 E=    -120.370717549229     steps=  101 RMS= 0.74516E-02 Markov E=    -120.218513089423     t=        4.5
guidesymopt> initial guidesym value for identity orientation=    -20.17010634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74766727    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74766727     iterations=    16 aa      1.01335       -0.651845        0.706210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55325440     iterations=     9 aa     0.428690        -1.74345        0.444965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53779908     iterations=     7 aa    -0.580541E-02    -1.93183        -1.10514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67295630     iterations=    12 aa     0.804476        -1.33573        0.980849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69216928     iterations=     8 aa     0.792016E-02    -1.02735         1.90662    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26540803     iterations=     9 aa     0.577416E-01    -2.19421       -0.555700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72230523     iterations=    11 aa      1.17956         1.80803        0.200203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89554818     iterations=     9 aa     -1.91056        -1.05061       -0.359579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72230523     iterations=    13 aa    -0.328123         2.31498        0.981580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72230523     iterations=    11 aa      2.34917       -0.414883        -1.07945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44252920     iterations=     6 aa     0.468035        0.544307         1.59301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94556426     iterations=     6 aa     0.223062       -0.806293        -1.19290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59768706     iterations=    16 aa    -0.705491E-01   -0.342207         1.64795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59768706     iterations=    19 aa    -0.277131       -0.141131       -0.129157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63808415     iterations=     7 aa      1.06835        -1.19415         1.90630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89554818     iterations=    10 aa      1.00084        -2.27455         1.22530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44252920     iterations=     8 aa     -1.21778         2.47460       -0.834059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74766727     iterations=     9 aa     -1.76522        0.975267        0.606772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65868291     iterations=     8 aa      1.09737       -0.264696         1.77228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52347943     iterations=     7 aa     -1.88717        0.511503       -0.964151    
guidesymopt> BEST orientation guidesym value     -21.26540803     for aa     0.5774156728E-01    -2.194214960       -0.5556995687     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3707175     RMS=    0.7451595487E-02
guidesymcheck> mean and sd:         0.4490963932        0.4052955081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7488284446        1.7488284446       -3.5217061576
guidesymcheck> mean and sd:         0.4593817457        0.4369355309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.0533100511        3.0602921970       -3.4847461238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         69 E=    -118.248317952760     steps=  103 RMS= 0.58744E-02 Markov E=    -120.370717549229     t=        4.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         70 E=    -119.999879076364     steps=   57 RMS= 0.67855E-02 Markov E=    -120.370717549229     t=        4.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -120.0858117        -120.0517394    
 Qu         71 E=    -120.085811683701     steps=  111 RMS= 0.68583E-02 Markov E=    -120.370717549229     t=        4.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -120.1367616        -120.1078970    
 Qu         72 E=    -120.136761644727     steps=   69 RMS= 0.79392E-02 Markov E=    -120.370717549229     t=        4.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         73 E=    -120.371603203639     steps=  126 RMS= 0.53401E-02 Markov E=    -120.370717549229     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         74 E=    -119.264831860886     steps=  114 RMS= 0.77938E-02 Markov E=    -120.371603203639     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         75 E=    -119.628849039469     steps=   82 RMS= 0.73468E-02 Markov E=    -120.371603203639     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         76 E=    -119.293972590662     steps=   61 RMS= 0.66986E-02 Markov E=    -120.371603203639     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         77 E=    -118.783454167612     steps=   83 RMS= 0.72821E-02 Markov E=    -120.371603203639     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         78 E=    -119.780150342999     steps=   73 RMS= 0.53746E-02 Markov E=    -120.371603203639     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         79 E=    -119.569003843051     steps=  117 RMS= 0.61640E-02 Markov E=    -120.371603203639     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.3967652        -120.3716032    
 Qu         80 E=    -120.396765155293     steps=   61 RMS= 0.75702E-02 Markov E=    -120.371603203639     t=        5.2
guidesymopt> initial guidesym value for identity orientation=    -20.21047131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75006457    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27567574     iterations=    14 aa      2.23771       -0.513471        0.953872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57530387     iterations=    22 aa      1.79427        -2.47758       -0.475264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27567574     iterations=    10 aa     -1.77252        -1.79906        -1.34213    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27567574     iterations=    11 aa    -0.435816E-01     1.04626       -0.833914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83075628     iterations=    11 aa     0.875506       -0.977332         2.12954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55299799     iterations=     8 aa     0.341434         1.43601         1.52469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95954203     iterations=    12 aa      1.48804         2.40603        -1.16289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49845895     iterations=     8 aa    -0.893737         1.40497         1.87043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95954203     iterations=     8 aa     0.368711       -0.719328       -0.823041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67504958     iterations=    10 aa      2.34657       -0.569136       -0.786597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61828541     iterations=     9 aa    -0.436912E-01    -1.76305        0.702104E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44080180     iterations=    10 aa    -0.461567       -0.530138         1.46165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63335536     iterations=     7 aa      1.45192         1.92230        -1.05420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80213576     iterations=     7 aa     0.712773E-01     2.93988       -0.411933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33456031     iterations=    16 aa      1.29783        -1.45714        -1.59306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20731286     iterations=    13 aa      2.76874       -0.318672         1.48324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62560016     iterations=    10 aa     -1.90671       -0.967963         1.99011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80213576     iterations=    11 aa     0.304827       -0.123886        0.385797    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27567574     iterations=    11 aa    -0.155537         1.02104       -0.635125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49845895     iterations=    15 aa     -2.09097        0.562218        -1.67058    
guidesymopt> BEST orientation guidesym value     -21.27567574     for aa    -0.4358156065E-01     1.046256452       -0.8339137356     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3967652     RMS=    0.7570245002E-02
guidesymcheck> mean and sd:         0.4621170812        0.4351154425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.0966303917        2.0966303917       -3.4588940485
guidesymcheck> mean and sd:         0.4421438443        0.4018827590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8720440276        3.0648099577       -3.6287562640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         81 E=    -119.380028825962     steps=  100 RMS= 0.77512E-02 Markov E=    -120.396765155293     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         82 E=    -119.422185081530     steps=   96 RMS= 0.63244E-02 Markov E=    -120.396765155293     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         83 E=    -118.750797469397     steps=  134 RMS= 0.63758E-02 Markov E=    -120.396765155293     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         84 E=    -119.845775876131     steps=   68 RMS= 0.60411E-02 Markov E=    -120.396765155293     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         85 E=    -119.259948814939     steps=  106 RMS= 0.58103E-02 Markov E=    -120.396765155293     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         86 E=    -120.089929723573     steps=  130 RMS= 0.79937E-02 Markov E=    -120.396765155293     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         87 E=    -120.397662137702     steps=   92 RMS= 0.48202E-02 Markov E=    -120.396765155293     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.5355055        -120.3976621    
 Qu         88 E=    -120.535505491258     steps=   92 RMS= 0.44893E-02 Markov E=    -120.397662137702     t=        5.7
guidesymopt> initial guidesym value for identity orientation=    -20.30902307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17408307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56344158     iterations=    12 aa    -0.732784         1.46987         1.70077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65852194     iterations=    17 aa     -1.29330        0.156320        -1.39926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84379535     iterations=    12 aa     -1.06989       -0.412021        -1.36269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64340127     iterations=    10 aa    -0.911747         1.99758       -0.179811E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76692785     iterations=    15 aa     -1.70921       -0.632841        -1.75538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80077961     iterations=     7 aa     0.640423E-01   -0.388059        -2.11490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84379535     iterations=    17 aa    -0.425317         2.14745        0.757031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65852194     iterations=    13 aa    -0.550022        -1.07993        0.732262    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17408307     iterations=    17 aa     0.962097       -0.266747        -1.98640    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24139722     iterations=    12 aa    -0.215565         1.01040       -0.551720    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24139722     iterations=    19 aa      1.80998        0.388028        -3.16511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84379535     iterations=    12 aa     -1.41525        0.629061        -2.67837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76692785     iterations=    12 aa    -0.242464         1.61980        0.338972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76692785     iterations=    19 aa     -1.98813       -0.207229        -2.08218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64844006     iterations=     9 aa     0.655330         1.59615        -1.91128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17408307     iterations=    12 aa    -0.493832        -2.33143        0.563058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64340127     iterations=    17 aa      3.09519        0.305112        -1.49703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64340127     iterations=     7 aa      1.25728         2.07215        -1.03645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17408307     iterations=    12 aa     -2.43626       -0.971861E-01   -0.734804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84379535     iterations=    21 aa      1.21619         1.71214       -0.207567    
guidesymopt> BEST orientation guidesym value     -21.24139722     for aa      1.809980647        0.3880278170        -3.165106386     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5355055     RMS=    0.4489315579E-02
guidesymcheck> mean and sd:         0.4976044088        0.4794212493 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.9557830098        1.9557830098       -3.3931888080
guidesymcheck> mean and sd:         0.4652998308        0.4221252928 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.4909500        -120.3976621    
 Qu         89 E=    -120.490950038180     steps=   75 RMS= 0.51191E-02 Markov E=    -120.535505491258     t=        5.8
guidesymopt> initial guidesym value for identity orientation=    -20.35056758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63290752    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64604066     iterations=    13 aa     -1.37300         2.10716         1.68247    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80318634     iterations=    18 aa     -1.63572         1.80732         1.31663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72270371     iterations=    12 aa     -1.11906        0.129498E-01    -1.48964    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86160213     iterations=    14 aa     -2.08851        0.726440E-01    -2.23207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42002198     iterations=    14 aa     -1.94164        0.368137        -1.24907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47844612     iterations=     8 aa    -0.728765        -1.57283        0.242003    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98649329     iterations=     9 aa    -0.981450         2.25148       -0.483547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61051565     iterations=     8 aa     0.885247        -1.44019        -2.28383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72270371     iterations=    14 aa     -1.12525        0.922826        -2.63770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75441269     iterations=     9 aa     -1.46970         1.02802       -0.209511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86160213     iterations=    11 aa     -1.34664         1.24619         1.36064    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25475871     iterations=     5 aa      1.94827       -0.992661        0.683909    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25475871     iterations=    11 aa    -0.557063        -2.17574       -0.886296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68270148     iterations=    22 aa      2.20093        0.659347        0.992746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60689064     iterations=     9 aa    -0.748284         1.43503        -2.13100    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25475871     iterations=    15 aa    -0.328250        0.986617       -0.355647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86160213     iterations=     9 aa     -2.20352        0.408678        -2.38769    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72972236     iterations=    13 aa     0.731833         2.25458       -0.828263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88221227     iterations=    10 aa      1.42768        0.312552        0.265932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86160213     iterations=    11 aa     -2.09506        0.889077E-01    -2.24064    
guidesymopt> BEST orientation guidesym value     -21.25475871     for aa      1.948265171       -0.9926605418        0.6839094756     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4909500     RMS=    0.5119115555E-02
guidesymcheck> mean and sd:         0.4933885964        0.4750537050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.2849762259        2.2849762259       -3.3877367685
guidesymcheck> mean and sd:         0.4783141229        0.4391176785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.5007137        -120.4909500    
 Qu         90 E=    -120.500713719985     steps=   59 RMS= 0.73216E-02 Markov E=    -120.490950038180     t=        5.9
guidesymopt> initial guidesym value for identity orientation=    -20.33454487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01061521    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80375740     iterations=    13 aa     -1.06209        0.192163        -1.66285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81683054     iterations=     9 aa      1.06740         2.05496        -1.30759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81683054     iterations=    10 aa      1.04761       -0.515601        0.862951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80465649     iterations=     9 aa     -1.76073       -0.502064        -1.81854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27520774     iterations=     8 aa      2.29151        0.183346        0.154320    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01061521     iterations=    27 aa     -2.22006       -0.806110       -0.410552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66615208     iterations=    16 aa     -1.26257        0.870112        -2.15082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00466462     iterations=    18 aa      1.96611         2.26247        -1.14580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71321127     iterations=     9 aa     0.119303E-01    -1.60878        -1.03926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89620183     iterations=    14 aa    -0.943685         2.05313         1.03131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81683054     iterations=    11 aa     0.135096        -1.16465       -0.910577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89807989     iterations=    14 aa     0.647335         1.61785         1.75046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66615208     iterations=    12 aa     -1.10752       -0.478473       -0.448436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81683054     iterations=    13 aa     -1.64207         1.20602        0.391619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27520774     iterations=     8 aa     0.344350         2.80375         1.27265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76931253     iterations=     9 aa     0.508539       -0.454756E-01     1.97464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67165601     iterations=    12 aa    -0.486823        -1.85514        -1.61211    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.41966601     iterations=    14 aa     0.321470         1.07882        -1.46495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65847183     iterations=    10 aa      2.75331       -0.935219       -0.338643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00466462     iterations=     9 aa     0.293158E-02   -0.849862        -1.79523    
guidesymopt> BEST orientation guidesym value     -21.41966601     for aa     0.3214698577         1.078818016        -1.464947006     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5007137     RMS=    0.7321570748E-02
guidesymcheck> mean and sd:         0.4490370604        0.4317508124 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4750266925        0.4889232476 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.3290783171        3.5774555679       -3.5039170086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         91 E=    -119.274952522356     steps=  177 RMS= 0.70040E-02 Markov E=    -120.500713719985     t=        6.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         92 E=    -119.638054163041     steps=   82 RMS= 0.63770E-02 Markov E=    -120.500713719985     t=        6.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         93 E=    -120.489778955403     steps=   53 RMS= 0.75387E-02 Markov E=    -120.500713719985     t=        6.1
guidesymopt> initial guidesym value for identity orientation=    -20.34810409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62928392    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85155852     iterations=    15 aa    -0.585498         1.57696        0.666893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75111687     iterations=    13 aa     0.321520         2.19275        0.701517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89300654     iterations=     8 aa     -1.10930         1.59155        -1.46800    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98522405     iterations=    12 aa     0.599419       -0.448657       -0.199368E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80164856     iterations=    14 aa    -0.492033       -0.338067        -2.84096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80164856     iterations=    11 aa    -0.692394         2.64885       -0.127101    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81903935     iterations=    11 aa    -0.927299       -0.597969       -0.974696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85155852     iterations=     8 aa      1.78194        0.737237        -1.60095    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26163692     iterations=    15 aa    -0.944837        0.531997        0.984738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48205636     iterations=     7 aa    -0.128146        -1.78532        0.765589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89300654     iterations=    12 aa    -0.372514         2.21725        -1.98411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48140258     iterations=     8 aa     -2.19253        -1.96014       -0.123171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48205636     iterations=    10 aa    -0.233967         1.51556         1.22162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58201977     iterations=     8 aa    -0.312543        0.464011E-01    -1.23415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78131016     iterations=     8 aa     0.603052        0.710666        0.972731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85155852     iterations=     8 aa      1.84534       -0.601759         2.02305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81903935     iterations=     9 aa      1.29076       -0.782361         2.58226    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48140258     iterations=     8 aa      1.05872        -2.78965        0.232140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89300654     iterations=     7 aa     0.972978        -1.37263        -1.60797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40327538     iterations=     8 aa      1.50148         2.14443        0.671463    
guidesymopt> BEST orientation guidesym value     -21.26163692     for aa    -0.9448368677        0.5319969374        0.9847377914     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4897790     RMS=    0.7538744894E-02
guidesymcheck> mean and sd:         0.4780093846        0.4395297448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8186137887        1.8186137887       -3.1220921436
guidesymcheck> mean and sd:         0.4939666222        0.4747294141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.2818021266        3.5684753220       -3.3845316623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         94 E=    -120.490107861241     steps=   60 RMS= 0.63056E-02 Markov E=    -120.489778955403     t=        6.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         95 E=    -120.535018341847     steps=   62 RMS= 0.55983E-02 Markov E=    -120.490107861241     t=        6.2
guidesymopt> initial guidesym value for identity orientation=    -20.32168139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18277727    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81065570     iterations=     9 aa     0.270339       -0.184833       -0.542551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58685833     iterations=    11 aa     0.667753        -1.84440         1.31395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40845911     iterations=     7 aa    -0.301666        -1.06726         2.45751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52518310     iterations=     9 aa      1.69816        0.858156        0.366055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89196699     iterations=    11 aa      2.11902         1.92322         1.22286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72478662     iterations=     9 aa      1.05898       -0.846493       -0.330881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86209737     iterations=     8 aa     0.519211       -0.546749       -0.277205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54452692     iterations=    16 aa     0.283698        0.601472        -1.85372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76538871     iterations=     6 aa      1.04560        -2.59556        -1.49680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72478662     iterations=     9 aa      1.41322        0.267012         1.11060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45361830     iterations=     8 aa     0.173852       -0.469568         2.04397    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82480378     iterations=    15 aa     -1.21292       -0.159803        -1.78338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85012932     iterations=    10 aa     -1.68374        0.896510E-01   -0.127283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85012932     iterations=    11 aa     -1.14137        -1.47797         1.28601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77168116     iterations=    10 aa     -1.50790         1.11952         1.47386    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18277727     iterations=    14 aa     0.649212        -2.46719        0.961778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57140542     iterations=    10 aa      1.09005        0.278369E-01    0.137279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82480378     iterations=     8 aa     -1.39897        0.482929        -2.55281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40845911     iterations=     8 aa    -0.174446        -1.16873         2.67978    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18277727     iterations=     8 aa     0.956094       -0.214153        -1.89665    
guidesymopt> BEST orientation guidesym value     -21.18277727     for aa     0.9554631731       -0.2085379960        -1.886675596     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5350183     RMS=    0.5598306166E-02
guidesymcheck> mean and sd:         0.4725278975        0.3717860384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7545868454        1.7545868454       -3.8012865742
guidesymcheck> mean and sd:         0.4538832660        0.3580334789 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5962378157        1.9419508849       -3.4084185212
      54        1.9239320476        2.4339854992       -3.8463684520
guidesymcheck> suggest replacing atom       54 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         96 E=     -119.1092728650 steps=   77 RMS= 0.66084E-02                               t=        6.3
guidesymcheck> suggest replacing atom        2 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         97 E=     -120.1728111706 steps=   69 RMS= 0.67477E-02                               t=        6.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         98 E=    -118.821915627975     steps=   97 RMS= 0.70008E-02 Markov E=    -120.535018341847     t=        6.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.5236696        -120.5007137    
 Qu         99 E=    -120.523669586311     steps=   79 RMS= 0.70218E-02 Markov E=    -120.535018341847     t=        6.4
guidesymopt> initial guidesym value for identity orientation=    -20.03540963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81919811    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42726913     iterations=    12 aa     0.508825       -0.879718       -0.610675E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35234547     iterations=     8 aa     0.419365        -2.94909        0.250357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17996524     iterations=    11 aa     -2.12851       -0.595774        -1.50736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16577206     iterations=    16 aa    -0.224229E-01    0.608542       -0.979022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36990386     iterations=    12 aa      1.37597       -0.503272       -0.636282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24505163     iterations=     7 aa     0.321031         1.57561        -1.64518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43142824     iterations=    10 aa     0.267400       -0.202270       -0.499044E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81919811     iterations=    13 aa     -2.23892       -0.724791       -0.453848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07599031     iterations=    11 aa     -1.76155        0.541451        -2.11186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42726913     iterations=    10 aa      2.11514         1.62252        -1.47740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32837323     iterations=    12 aa    -0.196657        -1.13334         1.04224    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81919811     iterations=     8 aa     0.821257        0.258980       -0.862724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43288941     iterations=    13 aa     0.651092E-01   -0.856241        -1.62515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36018349     iterations=    12 aa      1.20904         1.04488         2.26986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42726913     iterations=    18 aa    -0.710128         2.01495       -0.258446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58317899     iterations=    13 aa      2.08892         1.93758         1.23457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42726913     iterations=     9 aa     -2.23225        0.459639        0.919008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16883484     iterations=    14 aa      1.01472        -2.59763       -0.113428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43549963     iterations=     6 aa     -2.13259        0.975445        -1.06972    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81919811     iterations=    19 aa     -2.46373        0.285341       -0.845030    
guidesymopt> BEST orientation guidesym value     -20.81919811     for aa     0.8212571269        0.2589803887       -0.8627243555     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5236696     RMS=    0.7021764118E-02
guidesymcheck> mean and sd:         0.4630724592        0.3620776123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0523392172        2.0523392172       -3.7825085928
guidesymcheck> mean and sd:         0.4433071794        0.3308264850 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5843388233        1.9219251502       -3.4758130393
      45        1.5981331840        2.6604164611       -3.2608503951
guidesymcheck> suggest replacing atom       45 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        100 E=     -119.3561020027 steps=   83 RMS= 0.76012E-02                               t=        6.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -120.4826026        -120.3976621    
guidesymcheck> suggest Qu        101 E=     -120.4826025885 steps=  134 RMS= 0.76461E-02                               t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        102 E=    -118.126738037757     steps=  129 RMS= 0.62322E-02 Markov E=    -120.523669586311     t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        103 E=    -120.523861670229     steps=   92 RMS= 0.52048E-02 Markov E=    -120.523669586311     t=        6.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        104 E=    -119.615954462072     steps=  144 RMS= 0.71394E-02 Markov E=    -120.523861670229     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        105 E=    -120.526284402188     steps=   86 RMS= 0.61519E-02 Markov E=    -120.523861670229     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        106 E=    -120.148300455353     steps=   69 RMS= 0.36186E-02 Markov E=    -120.526284402188     t=        6.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        107 E=    -119.822701724247     steps=   76 RMS= 0.70040E-02 Markov E=    -120.526284402188     t=        6.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.5433674        -120.5355055    
 Qu        108 E=    -120.543367377215     steps=   64 RMS= 0.79866E-02 Markov E=    -120.526284402188     t=        6.9
guidesymopt> initial guidesym value for identity orientation=    -20.05082944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41305546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36592351     iterations=    22 aa    -0.367574        -2.24766        -2.55650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48252908     iterations=    23 aa      1.84682        -2.90989        0.240336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29394346     iterations=    12 aa     0.717422         1.82032         2.67416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41305546     iterations=     8 aa      1.30303        0.744644         2.69170    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53424806     iterations=    11 aa     0.603418        -2.31037       -0.530627    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71535878     iterations=    15 aa    -0.407067        0.945728       -0.244923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48252908     iterations=    15 aa     -1.41294         2.44770       -0.215695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53424806     iterations=    11 aa      1.48562        -1.79112       -0.102868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54854126     iterations=    11 aa     -1.26175        0.117639        -2.10501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25360173     iterations=    12 aa     -1.09517        -1.20383         1.74380    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41305546     iterations=     9 aa     -1.91369         1.05551        0.598087    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71535878     iterations=    12 aa      1.12723        -1.78952        0.252055E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09587421     iterations=     8 aa     -1.81254        0.592380         1.55733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48252908     iterations=     7 aa    -0.193687       -0.442623        -2.74902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41305546     iterations=     9 aa      2.57531         1.21025        -1.57532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20697329     iterations=     6 aa     -1.26587       -0.156601       -0.996918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10845072     iterations=     8 aa      2.53303         1.67748        0.904851    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71535878     iterations=    13 aa    -0.912582E-01     1.05632       -0.826109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14791543     iterations=     7 aa      1.36186        -1.74729         1.59038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24430607     iterations=    12 aa     -1.18773       -0.117086        -1.25780    
guidesymopt> BEST orientation guidesym value     -20.71535878     for aa    -0.4070671807        0.9457277629       -0.2449228219     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5433674     RMS=    0.7986568369E-02
guidesymcheck> mean and sd:         0.5109969547        0.4725224883 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.9716679714        1.9716679714       -2.6848464874
      44        2.1345311013        2.1345311013       -3.6728346614
guidesymcheck> suggest replacing atom       44 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        109 E=     -119.0058714770 steps=   61 RMS= 0.75654E-02                               t=        7.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        110 E=     -119.3769088463 steps=   76 RMS= 0.70854E-02                               t=        7.1
guidesymcheck> mean and sd:         0.4962450342        0.4490273360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.0083342304        3.9800022018       -2.4267001861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        111 E=    -119.410681878975     steps=   71 RMS= 0.47931E-02 Markov E=    -120.543367377215     t=        7.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        112 E=    -119.952988132546     steps=   95 RMS= 0.61294E-02 Markov E=    -120.543367377215     t=        7.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -120.4279430        -120.3976621    
 Qu        113 E=    -120.427943001230     steps=  197 RMS= 0.64755E-02 Markov E=    -120.543367377215     t=        7.3
guidesymopt> initial guidesym value for identity orientation=    -19.87558967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36134736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95276144     iterations=     9 aa    -0.726200        -1.35141       -0.431840    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48546584     iterations=    15 aa      1.00064        -2.50497        0.935617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11978234     iterations=    16 aa     0.307125         2.47708        -2.51454    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52886599     iterations=    10 aa    -0.758218       -0.614903       -0.435609    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52886599     iterations=    22 aa     -1.16936        0.299226        -2.11356    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52886599     iterations=     8 aa     0.687665        -1.03455         2.23515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36042224     iterations=    20 aa     0.822562        -2.17242       -0.204654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36134736     iterations=    24 aa     -1.26437       -0.947429         2.83415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78236058     iterations=     8 aa     0.421041E-01    -1.36987        0.683823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11647324     iterations=     8 aa    -0.492000       -0.868941        -2.75467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11272759     iterations=    14 aa     -2.43550       -0.736466E-01    0.867277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97897886     iterations=     8 aa      1.55903       -0.642553         1.69536    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52886599     iterations=    14 aa      1.20747         1.80881        0.731818E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11647324     iterations=    10 aa     0.105254       -0.762218        -1.54117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02840345     iterations=     6 aa     -2.03378        0.384945       -0.472078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11272759     iterations=    15 aa      2.04658         1.94923        -1.31973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36134736     iterations=    16 aa     0.441874E-01    -2.19886       -0.654180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78236058     iterations=    11 aa    -0.144010        -1.34442        0.452984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72435890     iterations=     7 aa    -0.231161       -0.163107        0.870268E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18928274     iterations=    13 aa    -0.409129       -0.164126         2.85196    
guidesymopt> BEST orientation guidesym value     -20.52886599     for aa     -1.169356269        0.2992255958        -2.113560596     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4279430     RMS=    0.6475492582E-02
guidesymcheck> mean and sd:         0.4474215304        0.2977272131 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4434883950        0.3207221545 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5380423252        2.0883246737       -2.5830229208
       2        1.5469227970        2.5982366135       -3.2749354866
guidesymcheck> suggest replacing atom        2 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        114 E=     -120.0380216002 steps=   48 RMS= 0.75120E-02                               t=        7.3
guidesymcheck> suggest replacing atom       60 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        115 E=     -119.9356428299 steps=   85 RMS= 0.79074E-02                               t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        116 E=    -119.355840702721     steps=  129 RMS= 0.64355E-02 Markov E=    -120.427943001230     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        117 E=    -119.739432371080     steps=   65 RMS= 0.55578E-02 Markov E=    -120.427943001230     t=        7.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        118 E=    -120.400644545494     steps=   75 RMS= 0.53459E-02 Markov E=    -120.427943001230     t=        7.5
guidesymopt> initial guidesym value for identity orientation=    -20.11444732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26681852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16692692     iterations=    24 aa      1.36887        0.986065        0.779286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02835168     iterations=    16 aa    -0.715614E-01     1.53880        -2.60406    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75844777     iterations=    13 aa      1.35120         1.64556       -0.363922E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75844777     iterations=    10 aa     0.559505        -1.10652         2.01740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72752616     iterations=     7 aa      1.96378         2.07914       -0.358794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41481690     iterations=    13 aa      1.80695        -1.16647        0.198234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29709154     iterations=     9 aa    -0.248828        -2.05894        0.775542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26681852     iterations=     9 aa      2.13525        -2.13810        0.160769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62450989     iterations=    13 aa     0.611271        -2.53828        0.866997    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75844777     iterations=     8 aa     0.611771        -1.09996         2.08484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27087355     iterations=    22 aa     -2.06495       -0.542234         1.00016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01473440     iterations=     9 aa      2.42853         1.01195        0.606843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29670511     iterations=    21 aa    -0.695255E-01    -2.89447       -0.208410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26681852     iterations=    12 aa      2.69750         1.74720        0.217794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01473440     iterations=    10 aa    -0.570670       -0.545939         2.21584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28423485     iterations=     9 aa     0.448086       -0.489356       -0.180435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26681852     iterations=    20 aa     0.185035        0.811041E-01    -2.39327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41481690     iterations=    14 aa     0.273319        -2.24314       -0.798705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29670511     iterations=    15 aa     -1.66037         2.99004        0.401020E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41481690     iterations=    16 aa      2.06730       -0.703138        0.479971    
guidesymopt> BEST orientation guidesym value     -20.75844777     for aa      1.351197480         1.645559527       -0.3639223350E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4006445     RMS=    0.5345911099E-02
guidesymcheck> mean and sd:         0.4315738253        0.3464168439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5604292468        1.5604292468       -3.7628594374
guidesymcheck> mean and sd:         0.4261207256        0.3445893844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4884584166        1.5594062836       -3.6992778357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        119 E=    -119.613543897817     steps=   75 RMS= 0.69482E-02 Markov E=    -120.400644545494     t=        7.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        120 E=    -118.929589480908     steps=   82 RMS= 0.69236E-02 Markov E=    -120.400644545494     t=        7.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        121 E=    -119.523951003587     steps=  109 RMS= 0.68535E-02 Markov E=    -120.400644545494     t=        7.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        122 E=    -119.547407373299     steps=  107 RMS= 0.79419E-02 Markov E=    -120.400644545494     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        123 E=    -119.773125412618     steps=  189 RMS= 0.62622E-02 Markov E=    -120.400644545494     t=        7.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        124 E=    -119.334783061483     steps=  158 RMS= 0.78644E-02 Markov E=    -120.400644545494     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        125 E=    -119.786664046866     steps=   84 RMS= 0.67466E-02 Markov E=    -120.400644545494     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        126 E=    -119.154126959282     steps=   76 RMS= 0.74217E-02 Markov E=    -120.400644545494     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        127 E=    -118.967245752078     steps=  136 RMS= 0.58663E-02 Markov E=    -120.400644545494     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -120.3006707        -120.2937892    
 Qu        128 E=    -120.300670671618     steps=   94 RMS= 0.66920E-02 Markov E=    -120.400644545494     t=        8.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -120.3434834        -120.3006707    
 Qu        129 E=    -120.343483407627     steps=  114 RMS= 0.71241E-02 Markov E=    -120.400644545494     t=        8.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        130 E=    -119.544322824939     steps=  106 RMS= 0.60161E-02 Markov E=    -120.400644545494     t=        8.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        131 E=    -119.950765673251     steps=   76 RMS= 0.77573E-02 Markov E=    -120.400644545494     t=        8.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        132 E=    -118.748334085113     steps=  128 RMS= 0.68093E-02 Markov E=    -120.400644545494     t=        8.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        133 E=    -120.130940522848     steps=   85 RMS= 0.78972E-02 Markov E=    -120.400644545494     t=        8.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        134 E=    -120.114456371235     steps=   69 RMS= 0.73138E-02 Markov E=    -120.400644545494     t=        8.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        135 E=    -119.105153350255     steps=  131 RMS= 0.72843E-02 Markov E=    -120.400644545494     t=        8.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        136 E=    -119.824471018643     steps=  107 RMS= 0.43365E-02 Markov E=    -120.400644545494     t=        8.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        137 E=    -120.400995751780     steps=   61 RMS= 0.68549E-02 Markov E=    -120.400644545494     t=        8.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        138 E=    -120.400670922789     steps=   58 RMS= 0.66327E-02 Markov E=    -120.400995751780     t=        8.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        139 E=    -117.504953550610     steps=   81 RMS= 0.72321E-02 Markov E=    -120.400670922789     t=        8.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        140 E=    -119.764465804351     steps=  126 RMS= 0.55268E-02 Markov E=    -120.400670922789     t=        8.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        141 E=    -120.293267476286     steps=   75 RMS= 0.68920E-02 Markov E=    -120.400670922789     t=        8.9
guidesymopt> initial guidesym value for identity orientation=    -19.98245738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12932858    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86979275     iterations=     9 aa     0.916524        -1.37082         1.25669    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20568571     iterations=    10 aa    -0.903315E-01    0.294698       -0.324246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99823105     iterations=    10 aa     -1.27683        -1.14436         1.03977    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65802579     iterations=    14 aa    -0.615551         2.25238         1.03795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13765139     iterations=     8 aa     0.286468         2.65087       -0.808523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14135740     iterations=     9 aa     0.874664       -0.240254         1.09368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91848787     iterations=    14 aa     0.451155        -1.63104        0.774769E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86979275     iterations=    10 aa    -0.970210         1.48711         1.18019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13376048     iterations=    10 aa     -2.26141        -1.82288        0.961962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06148412     iterations=    12 aa     -2.24240       -0.205014        0.636473    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65802579     iterations=    12 aa     -1.14532       -0.215870E-01    -1.60338    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65802579     iterations=     9 aa    -0.348878       -0.966581        0.581121    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02427569     iterations=     9 aa    -0.814690        -1.46832         1.46540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23428159     iterations=    13 aa      1.31067       -0.886463E-01    -1.60044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89505329     iterations=    10 aa      1.54357         1.57887        0.998283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23428159     iterations=    13 aa     0.900757        0.729650       -0.297218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99823105     iterations=    15 aa     -1.18125         1.35658        -1.35848    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65802579     iterations=    18 aa     0.567974        -1.10805         2.04153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85191689     iterations=    15 aa     0.287228        0.424238         1.37909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12932858     iterations=    10 aa     -1.44537        -2.60874       -0.151992    
guidesymopt> BEST orientation guidesym value     -20.65802579     for aa     0.5679741916        -1.108053020         2.041525885     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2932675     RMS=    0.6891950834E-02
guidesymcheck> mean and sd:         0.4243115660        0.3310208775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5403593447        1.5403593447       -3.7984110574
guidesymcheck> mean and sd:         0.4396510137        0.3462514681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6134815969        3.0035425884       -3.7375146046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        142 E=    -119.786462072603     steps=   64 RMS= 0.56013E-02 Markov E=    -120.293267476286     t=        9.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.8920821        -120.5433674    
 Qu        143 E=    -120.892082131307     steps=  180 RMS= 0.76044E-02 Markov E=    -120.293267476286     t=        9.1
guidesymopt> initial guidesym value for identity orientation=    -19.96490319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37744573    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85971037     iterations=    10 aa    -0.813287         2.25501         1.06272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55570579     iterations=    11 aa    -0.112070E-01    -1.22566        -1.98532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57013078     iterations=    13 aa     -1.47842        0.329464       -0.605004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19638258     iterations=    12 aa     -2.31161        -1.27809         1.48039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19638258     iterations=     9 aa    -0.344598        -1.12218        -1.65376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40871935     iterations=    21 aa    -0.646360        0.536660        0.456765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43113933     iterations=    15 aa     -2.04226        -1.32890       -0.203534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11248636     iterations=     8 aa    -0.371403        -1.40378       -0.511398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43113933     iterations=     7 aa    -0.542999        -2.42800        0.484930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43113933     iterations=    13 aa     0.808748       -0.680201        -2.82035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43113933     iterations=     7 aa     0.827551       -0.162167        -1.89319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99282793     iterations=    10 aa     -2.50629        0.481807        -1.99805    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85971037     iterations=    15 aa    -0.758191         2.26266         1.04181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17162437     iterations=    10 aa     -2.22287        -1.37686       -0.487285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57013078     iterations=    10 aa     0.412666        -2.12113         2.35313    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85971037     iterations=    11 aa      1.11976       -0.907926         2.71761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55570579     iterations=     8 aa      1.03110        0.550945         1.74302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20304777     iterations=     8 aa     0.851715        -2.08297         1.34772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23541030     iterations=    13 aa     0.103607         2.76773        0.623607    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85971037     iterations=    11 aa    -0.286377       -0.951791        0.646607    
guidesymopt> BEST orientation guidesym value     -20.85971037     for aa      1.119758383       -0.9079258860         2.717611896     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8920821     RMS=    0.7604419805E-02
guidesymcheck> mean and sd:         0.4151364135        0.3438133379 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       2        1.5001539362        1.5001539362       -3.2781135658
      45        1.5462897595        1.5462897595       -3.8583920645
      59        1.6334060408        1.6334060408       -3.6659516998
guidesymcheck> suggest replacing atom       59 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.7534596        -120.5433674    
guidesymcheck> suggest Qu        144 E=     -120.7534595822 steps=  113 RMS= 0.63743E-02                               t=        9.2
guidesymcheck> suggest replacing atom        2 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        145 E=     -119.9085733903 steps=   49 RMS= 0.76448E-02                               t=        9.2
guidesymcheck> mean and sd:         0.4070390160        0.3087372491 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3817398869        2.8818938231       -2.0827254849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        146 E=    -119.951181144875     steps=   74 RMS= 0.78859E-02 Markov E=    -120.892082131307     t=        9.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        147 E=    -119.519611625402     steps=  123 RMS= 0.63935E-02 Markov E=    -120.892082131307     t=        9.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.7709561        -120.7534596    
 Qu        148 E=    -120.770956089318     steps=   61 RMS= 0.78806E-02 Markov E=    -120.892082131307     t=        9.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        149 E=    -120.502299917082     steps=   60 RMS= 0.75584E-02 Markov E=    -120.892082131307     t=        9.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        150 E=    -119.821941434183     steps=   78 RMS= 0.62185E-02 Markov E=    -120.892082131307     t=        9.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        151 E=    -120.892967541541     steps=   72 RMS= 0.55462E-02 Markov E=    -120.892082131307     t=        9.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        152 E=    -120.892416148910     steps=   71 RMS= 0.78289E-02 Markov E=    -120.892967541541     t=        9.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        153 E=    -120.262021473597     steps=   79 RMS= 0.65530E-02 Markov E=    -120.892416148910     t=        9.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        154 E=    -120.891442048479     steps=   87 RMS= 0.78266E-02 Markov E=    -120.892416148910     t=        9.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        155 E=    -119.591615166597     steps=   90 RMS= 0.72849E-02 Markov E=    -120.891442048479     t=        9.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        156 E=    -120.130603703337     steps=  144 RMS= 0.73433E-02 Markov E=    -120.891442048479     t=        9.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        157 E=    -118.671324928296     steps=  252 RMS= 0.66350E-02 Markov E=    -120.891442048479     t=        9.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        158 E=    -120.893985010625     steps=   69 RMS= 0.67172E-02 Markov E=    -120.891442048479     t=       10.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.6917573        -120.5433674    
 Qu        159 E=    -120.691757330667     steps=   74 RMS= 0.75572E-02 Markov E=    -120.893985010625     t=       10.0
guidesymopt> initial guidesym value for identity orientation=    -19.76222949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47482451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46735352     iterations=    14 aa     -1.90760        -1.99406        -1.13237    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99968889     iterations=    10 aa    -0.150757E-01    -1.56740        0.154531    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47482451     iterations=     9 aa     0.819194        0.138969         1.88951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01439449     iterations=    16 aa     0.161907        -1.88568        0.249282    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52533465     iterations=    10 aa     0.900347        -1.56744        -1.60743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44620307     iterations=    14 aa    -0.800180E-01     1.06826        -1.63937    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52533465     iterations=    11 aa     -1.57834        0.260019       -0.260804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34465288     iterations=     9 aa    -0.139575         1.04818         1.69053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46383699     iterations=    14 aa     0.648672         1.26097         2.89588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98305039     iterations=    11 aa     0.881507        -1.67532        0.261957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01439449     iterations=    17 aa     -1.00818        0.993618         1.51319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47482451     iterations=    12 aa      2.80746         1.41163        -1.11178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86662357     iterations=     9 aa     0.737168         1.21220        0.828808E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44620307     iterations=    18 aa     0.701334        -2.18837       -0.717145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47482451     iterations=    17 aa     -2.46996        0.485420        0.546236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46383699     iterations=    10 aa     0.959087        0.420731         1.72224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34465288     iterations=    19 aa     -1.33355        0.870993         3.13268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33845202     iterations=    23 aa    -0.380389        0.880302         2.18821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01439449     iterations=     7 aa      1.79705        -1.21399         1.38460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45622622     iterations=    12 aa     0.218557         2.48211        -1.22783    
guidesymopt> BEST orientation guidesym value     -20.52533465     for aa     0.9003471930        -1.567439737        -1.607429062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6917573     RMS=    0.7557184520E-02
guidesymcheck> mean and sd:         0.4945223020        0.4267102397 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      44        1.8535852632        1.8535852632       -3.7394878939
      33        1.8839387492        1.8839387492       -3.6060366636
       5        1.9696147054        1.9696147054       -3.7793642164
guidesymcheck> suggest replacing atom        5 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        160 E=     -119.7186901878 steps=   47 RMS= 0.70897E-02                               t=       10.1
guidesymcheck> suggest replacing atom       44 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        161 E=     -119.2155893821 steps=  111 RMS= 0.79655E-02                               t=       10.1
guidesymcheck> mean and sd:         0.5272293268        0.4730315123 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        2.2628453033        4.1467840525       -3.6892316996
      25        2.3390182237        3.9454775634       -3.1902682810
guidesymcheck> suggest replacing atom       25 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        162 E=     -119.5463663761 steps=   67 RMS= 0.64224E-02                               t=       10.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        163 E=     -119.4313620005 steps=  120 RMS= 0.68320E-02                               t=       10.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        164 E=    -119.373911410368     steps=   81 RMS= 0.79151E-02 Markov E=    -120.691757330667     t=       10.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        165 E=    -118.915374604925     steps=  105 RMS= 0.68221E-02 Markov E=    -120.691757330667     t=       10.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        166 E=    -120.100418564718     steps=   54 RMS= 0.66557E-02 Markov E=    -120.691757330667     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        167 E=    -120.124250133370     steps=   82 RMS= 0.66529E-02 Markov E=    -120.691757330667     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        168 E=    -118.948354730292     steps=  120 RMS= 0.76041E-02 Markov E=    -120.691757330667     t=       10.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        169 E=    -119.679131041009     steps=  132 RMS= 0.72660E-02 Markov E=    -120.691757330667     t=       10.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        170 E=    -120.154428656219     steps=   65 RMS= 0.71399E-02 Markov E=    -120.691757330667     t=       10.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        171 E=    -119.897995076408     steps=  172 RMS= 0.76939E-02 Markov E=    -120.691757330667     t=       10.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.7012403        -120.6917573    
 Qu        172 E=    -120.701240309762     steps=   69 RMS= 0.71380E-02 Markov E=    -120.691757330667     t=       10.7
guidesymopt> initial guidesym value for identity orientation=    -19.71927238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41450513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80916213     iterations=    25 aa     0.355654        0.843180E-02     2.44963    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68313608     iterations=    14 aa      1.47712        0.631686        0.687807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08936557     iterations=     8 aa    -0.531065E-02    -1.41677         2.63346    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48467280     iterations=    20 aa      1.79032         2.09677        -1.51846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74307291     iterations=    23 aa    -0.107811       -0.801604        0.930484E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07362171     iterations=     7 aa      1.48302       -0.789418         1.61230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41450513     iterations=    11 aa     0.363059         1.14016        -2.27310    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68313608     iterations=     7 aa      1.37412        0.913494        0.967554    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68313608     iterations=     9 aa      1.23562        -1.13213        -1.09462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94143651     iterations=     9 aa    -0.970388        0.999180         1.76770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02167343     iterations=    20 aa      2.05829        0.122408        -2.03786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98568574     iterations=     7 aa     -1.12999       -0.235723       -0.912860E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02235296     iterations=    10 aa     0.118959        0.163355        0.660316E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59411872     iterations=    16 aa    -0.401542       -0.919437        0.397808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83902005     iterations=    10 aa      1.00908         1.75847        -1.68902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42066192     iterations=    11 aa      1.07020        0.665327        -2.92359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05501566     iterations=     9 aa    -0.395251       -0.263219         2.20846    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68313608     iterations=    13 aa     0.467461        -1.92311        -1.91742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33572326     iterations=    10 aa    -0.211920        -1.09540         1.21776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05501566     iterations=    13 aa     0.413158        0.512308        -3.36346    
guidesymopt> BEST orientation guidesym value     -20.68313608     for aa     0.4674614595        -1.923114232        -1.917421380     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7012403     RMS=    0.7137959640E-02
guidesymcheck> mean and sd:         0.4577094312        0.3884361970 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.9220457823        1.9220457823       -3.7544330804
      33        1.9427601775        1.9427601775       -3.6078061777
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        173 E=     -119.6054308604 steps=  103 RMS= 0.77624E-02                               t=       10.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        174 E=     -119.9263621473 steps=  125 RMS= 0.54179E-02                               t=       10.9
guidesymcheck> mean and sd:         0.4694181699        0.4064611352 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.8212316285        2.8447428024       -3.1618851552
      33        2.1516868353        4.0944470128       -3.4075715108
guidesymcheck> suggest replacing atom       33 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        175 E=     -119.2907334034 steps=   54 RMS= 0.71298E-02                               t=       10.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        176 E=     -119.9208095452 steps=   61 RMS= 0.76852E-02                               t=       11.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        177 E=    -119.816109247723     steps=   96 RMS= 0.74330E-02 Markov E=    -120.701240309762     t=       11.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        178 E=    -120.203817070107     steps=  104 RMS= 0.67898E-02 Markov E=    -120.701240309762     t=       11.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -120.5909164        -120.5433674    
 Qu        179 E=    -120.590916359736     steps=   67 RMS= 0.60918E-02 Markov E=    -120.701240309762     t=       11.1
guidesymopt> initial guidesym value for identity orientation=    -19.89617724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19787229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90221401     iterations=    15 aa      2.77868        -1.01510       -0.241220    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19787229     iterations=     8 aa     0.328638        0.559050E-02   -0.942228    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06798336     iterations=     9 aa     0.504248         1.22118        -1.31377    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19787229     iterations=     9 aa     0.276919       -0.351161        -2.75898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09228682     iterations=    12 aa    -0.681228        0.257619        -1.72046    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32309051     iterations=    15 aa    -0.666622         2.27248       -0.931445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09395472     iterations=    15 aa     0.213583E-01    0.356944       -0.531579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19787229     iterations=    13 aa     0.312537       -0.252415        -2.31919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17728662     iterations=    13 aa     -1.54464        -1.37910        0.298801E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.42244931     iterations=     9 aa     0.464906        0.532665        0.214360    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42244931     iterations=    10 aa     -2.51982       -0.188909       -0.575225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10142739     iterations=    14 aa      1.20253        -1.28192         1.69718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19787229     iterations=    11 aa    -0.121196        0.421596         2.68681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10142739     iterations=    11 aa     -1.56507       -0.559857        -1.41114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19787229     iterations=    23 aa      3.29164       -0.699466        0.346658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29600109     iterations=     9 aa      1.96897       -0.696938        0.656917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10142739     iterations=     8 aa      1.45530        -1.14290         1.90769    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84630326     iterations=     8 aa      1.12630        -1.29312        -1.27753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29600109     iterations=    11 aa    -0.206798         1.14740       -0.934908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91598960     iterations=     8 aa      1.61043        0.400132       -0.282856    
guidesymopt> BEST orientation guidesym value     -20.84630326     for aa      1.126295787        -1.293121477        -1.277527001     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5909164     RMS=    0.6091835842E-02
guidesymcheck> mean and sd:         0.4636102875        0.4992932192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.3019516834        2.3019516834       -3.8222433190
guidesymcheck> mean and sd:         0.4468548283        0.4523830821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9388740841        2.6908248061       -3.8458402743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        180 E=    -119.860647949786     steps=  145 RMS= 0.71940E-02 Markov E=    -120.590916359736     t=       11.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        181 E=    -119.921750150933     steps=  103 RMS= 0.74811E-02 Markov E=    -120.590916359736     t=       11.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        182 E=    -120.240328037849     steps=   75 RMS= 0.59410E-02 Markov E=    -120.590916359736     t=       11.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -120.5963553        -120.5909164    
 Qu        183 E=    -120.596355277539     steps=   73 RMS= 0.63771E-02 Markov E=    -120.590916359736     t=       11.4
guidesymopt> initial guidesym value for identity orientation=    -19.81567967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47238249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01245943     iterations=    14 aa      1.35336       -0.959662         1.42159    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56468345     iterations=     8 aa      2.13560        0.504383       -0.794924    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78208338     iterations=    17 aa     -2.27031        0.978119        0.907617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16419324     iterations=    11 aa     0.856052       -0.483699        0.406077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29640371     iterations=    10 aa     0.365298E-01     1.22714         1.37468    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83287837     iterations=     8 aa      1.54764        0.231189        0.266684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23414515     iterations=    16 aa    -0.355486         2.52418         1.37780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56468345     iterations=     9 aa     -1.21402        0.608050E-01    -1.70710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74605588     iterations=    13 aa    -0.537278        -1.32850        -1.34563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12728762     iterations=    10 aa     -2.09266       -0.780716        -1.26838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01245943     iterations=     7 aa     0.296239        -1.45404        0.234767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13392168     iterations=    15 aa     -1.77505       -0.125607E-01    -1.87357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51548485     iterations=    21 aa    -0.857232       -0.675760       -0.784106E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35713492     iterations=     8 aa      1.50082       -0.318181        -1.96203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62066500     iterations=    13 aa     0.358053       -0.543043       -0.298088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35713492     iterations=     9 aa      1.48700       -0.233100        -1.87815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65595476     iterations=     9 aa     0.671006E-02   -0.448980        0.333591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29640371     iterations=     7 aa      1.27607       -0.504059        -1.99219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12728762     iterations=    10 aa     -2.34944       -0.312496        -1.49111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23341083     iterations=    19 aa     -1.37513        -2.01409        -1.49909    
guidesymopt> BEST orientation guidesym value     -20.83287837     for aa      1.547642137        0.2311894420        0.2666842166     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5963553     RMS=    0.6377103733E-02
guidesymcheck> mean and sd:         0.4625793720        0.5286555102 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.8709282582        2.8709282582       -3.8478980425
guidesymcheck> mean and sd:         0.4850012347        0.5899799470 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        2.9110393363        4.6531717395       -3.7036478229
      44        2.9643105490        5.8352388072       -3.8478980425
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        184 E=     -119.5948042344 steps=   65 RMS= 0.67551E-02                               t=       11.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        185 E=     -119.0156242801 steps=   58 RMS= 0.58761E-02                               t=       11.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        186 E=    -118.975984063688     steps=   95 RMS= 0.66314E-02 Markov E=    -120.596355277539     t=       11.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        187 E=    -120.345601456514     steps=  116 RMS= 0.56794E-02 Markov E=    -120.596355277539     t=       11.6
guidesymopt> initial guidesym value for identity orientation=    -19.71384322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23587931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12755522     iterations=     9 aa      1.46991         1.08355        -1.54887    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39121923     iterations=    11 aa    -0.640652         2.44910         1.00651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09677634     iterations=     7 aa     -1.74640        -2.04229       -0.167597    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39121923     iterations=    13 aa    -0.993803        0.344697        -2.05610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09677634     iterations=     8 aa    -0.436987        0.423573         2.42813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23587931     iterations=    10 aa      1.51609       -0.888524        -2.44056    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43738238     iterations=    12 aa      2.26353        0.569027         1.30937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39121923     iterations=    13 aa    -0.982348        0.189793        -1.79740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12755522     iterations=    10 aa     -1.22368        -1.23151        -1.34102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05400748     iterations=    12 aa     -2.03275        -1.25531       -0.211738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39121923     iterations=    14 aa    -0.261650       -0.854831        0.930968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39121923     iterations=     8 aa     0.582272         2.27411        0.556650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39121923     iterations=     7 aa    -0.524386       -0.684284        0.263733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12755522     iterations=     8 aa    -0.874992        -1.40519        -1.00669    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71947418     iterations=    12 aa     -1.30510       -0.996724         1.04127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00020157     iterations=    15 aa      1.61754        -1.05252         1.96460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12755522     iterations=    17 aa     0.259209        -1.54210        0.119822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30558204     iterations=    14 aa     -1.22037        0.129560        -1.89085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28072046     iterations=     9 aa     0.483182        0.769202       -0.256935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84379229     iterations=     8 aa    -0.737348         1.75440        0.333791E-01
guidesymopt> BEST orientation guidesym value     -20.71947418     for aa     -1.305098076       -0.9967242131         1.041272726     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3456015     RMS=    0.5679353150E-02
guidesymcheck> mean and sd:         0.4930320814        0.5755165981 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.4967190946        2.4967190946       -3.8414648442
      33        2.7609959625        2.7609959625       -3.6904348685
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        188 E=     -118.3844378251 steps=   89 RMS= 0.72002E-02                               t=       11.7
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        189 E=     -119.9338436445 steps=  135 RMS= 0.73266E-02                               t=       11.8
guidesymcheck> mean and sd:         0.4795462355        0.5499390207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.9060618151        5.4027809097       -2.7124521311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        190 E=    -119.450543627200     steps=   98 RMS= 0.66140E-02 Markov E=    -120.345601456514     t=       11.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        191 E=    -119.557777753646     steps=   86 RMS= 0.49827E-02 Markov E=    -120.345601456514     t=       11.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        192 E=    -120.495302055041     steps=  101 RMS= 0.68203E-02 Markov E=    -120.345601456514     t=       11.9
guidesymopt> initial guidesym value for identity orientation=    -19.50241781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02276077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74709065     iterations=     7 aa     -1.90612        0.708437       -0.211866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91339152     iterations=    33 aa     -2.21136        0.557489        -1.25114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99259005     iterations=     9 aa     -1.72505        -1.22084        -1.09963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65071817     iterations=    16 aa     -2.68332         1.46592        0.706371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76478909     iterations=    11 aa      2.07901        0.101820E-01     2.12944    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67430792     iterations=     6 aa     -1.58173        0.992513       -0.998251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91339152     iterations=    11 aa     0.187543         1.18059         1.08462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99259005     iterations=    10 aa    -0.829850         1.02698         1.34540    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.04469947     iterations=    10 aa    -0.938026         1.91534       -0.445288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02276077     iterations=    12 aa     -2.45951       -0.753186       -0.305310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65044670     iterations=     7 aa      2.07931        -1.03986        -1.75610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99259005     iterations=    15 aa     0.932275E-01    -1.93924        0.192884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71147473     iterations=    16 aa    -0.335242         1.22494        -1.66215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99259005     iterations=    15 aa      1.12437        0.757987        -1.52047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00940300     iterations=    11 aa     0.766241         1.22205        -2.25488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65044670     iterations=    16 aa      2.05588       -0.102611        -1.30480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76478909     iterations=     8 aa    -0.919472         1.37041        0.725761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00940300     iterations=    16 aa      1.63758         2.39995         1.74000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66932381     iterations=    20 aa     -1.60909         2.02755       -0.839986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65454305     iterations=     9 aa     -1.32967        -1.15195        -2.33412    
guidesymopt> BEST orientation guidesym value     -20.04469947     for aa    -0.9380260642         1.915340953       -0.4452884446     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4953021     RMS=    0.6820329229E-02
guidesymcheck> mean and sd:         0.5723557885        0.4423243423 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.0614692472        2.0614692472       -3.4200324967
guidesymcheck> mean and sd:         0.5533463258        0.4396531455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0145694674        2.6817320021       -3.3536219507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        193 E=    -120.164449386207     steps=   91 RMS= 0.48527E-02 Markov E=    -120.495302055041     t=       12.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        194 E=    -119.953488835598     steps=  107 RMS= 0.77573E-02 Markov E=    -120.495302055041     t=       12.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        195 E=    -120.244945178709     steps=  221 RMS= 0.78274E-02 Markov E=    -120.495302055041     t=       12.2
guidesymopt> initial guidesym value for identity orientation=    -19.43864359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42807307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13371677     iterations=    11 aa    -0.484918       -0.541197       -0.104452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99293334     iterations=    12 aa     0.871825        -1.11930        0.733714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79654632     iterations=     8 aa    -0.916036        -1.79792        -1.00297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77819869     iterations=     7 aa     0.239202         2.29044         1.47556    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42807307     iterations=    23 aa     -2.04873        -1.46397         1.47072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24889825     iterations=    11 aa     -2.00807         1.60435        -1.64676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15843503     iterations=    17 aa    -0.458112        0.806026       -0.495859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85695923     iterations=    12 aa     0.131483        0.459930        0.639212E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42807307     iterations=    11 aa    -0.377170         2.13372       -0.801742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78868089     iterations=    14 aa    -0.237224E-02   -0.260743        -1.96409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85695923     iterations=     9 aa      1.12219        -2.51160        0.447863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72760074     iterations=     7 aa    -0.849880       -0.208541        -2.36675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13371677     iterations=    30 aa      1.86420        -2.49664        -1.14622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13371677     iterations=    23 aa     -3.22328        0.647190         1.10941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15843503     iterations=     8 aa     -1.00570       -0.897464         2.72750    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01385257     iterations=    16 aa      1.71284        0.918321       -0.683211    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.42807307     iterations=    10 aa     -1.36347         1.55236       -0.148790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95554788     iterations=    22 aa     -1.64386        0.207393       -0.160373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24889825     iterations=    16 aa     -2.17293        0.946069E-01    -1.05766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18599634     iterations=    13 aa     0.287735E-01     2.45519        -1.05983    
guidesymopt> BEST orientation guidesym value     -20.42807307     for aa     -2.048727288        -1.463971993         1.470718317     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2449452     RMS=    0.7827433747E-02
guidesymcheck> mean and sd:         0.4665468854        0.3703378769 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4973958398        0.4498456623 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.9051970278        3.3456596186       -3.7119442889
      33        2.1299396712        3.4517366019       -3.7456566000
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        196 E=     -119.6179400061 steps=   86 RMS= 0.52111E-02                               t=       12.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        197 E=     -119.6984416927 steps=   69 RMS= 0.71040E-02                               t=       12.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        198 E=    -119.731471791670     steps=  104 RMS= 0.61761E-02 Markov E=    -120.244945178709     t=       12.4
guidesymopt> initial guidesym value for identity orientation=    -19.27195385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18816501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82205717     iterations=    11 aa      1.09904        -1.32123        -1.33623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03157354     iterations=     9 aa      2.06513        0.841930         1.21170    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18518964     iterations=    12 aa      1.12202        -2.39804         1.13745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09080352     iterations=    20 aa      1.85817        -1.23725        0.263527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82205717     iterations=    12 aa     -1.48136       -0.697890        0.700786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09080352     iterations=    10 aa      2.30540         1.29486         1.27835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62775355     iterations=     6 aa     0.249479        -2.69312        0.205158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03157354     iterations=    20 aa     0.594162        -2.01336       -0.853927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82205717     iterations=    12 aa    -0.285748        -2.11201         2.06995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82205717     iterations=    10 aa     -1.58617        0.159585       -0.136938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87765463     iterations=    12 aa    -0.425393       -0.239088       -0.673232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72259060     iterations=     9 aa      2.85598        0.149399        0.272709    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.31596093     iterations=    13 aa     0.198159E-01   -0.902041         1.44180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62775355     iterations=    16 aa     -2.93689        0.982514       -0.714127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92282907     iterations=    21 aa      1.07725         1.66207        -1.16622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70543648     iterations=    13 aa     -1.22594        -2.23523         1.31129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83768040     iterations=    11 aa      1.96746        -1.03904        -1.02576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92282907     iterations=    11 aa      1.11389       -0.870147         1.06799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70543648     iterations=    14 aa     -2.11134       -0.675609        0.589626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18816501     iterations=     6 aa     0.488989         1.04694        0.463028    
guidesymopt> BEST orientation guidesym value     -20.31596093     for aa     0.1981593838E-01   -0.9020405984         1.441795232     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7314718     RMS=    0.6176076243E-02
guidesymcheck> mean and sd:         0.4735200117        0.3652741110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.0448104211        2.0448104211       -3.3898392817
guidesymcheck> mean and sd:         0.4885830475        0.3907487676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7636054336        2.7357317039       -3.4027710200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        199 E=    -119.738993529267     steps=  106 RMS= 0.65375E-02 Markov E=    -119.731471791670     t=       12.5
guidesymopt> initial guidesym value for identity orientation=    -20.04292203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64579112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29848453     iterations=    18 aa    -0.682236E-01    -1.88220        -1.93298    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78244830     iterations=    11 aa    -0.815007         2.20411       -0.480819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78244830     iterations=     8 aa     0.195874       -0.870602        -1.14009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28049382     iterations=    10 aa      2.53985        0.845219       -0.780238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64579112     iterations=    18 aa     -2.19842         1.23272        -1.55264    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78244830     iterations=    11 aa     -2.16232        0.865139        0.367654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41505234     iterations=    12 aa      2.61372        -1.19278        0.359376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33668794     iterations=     9 aa    -0.490399E-02    0.457696         2.33031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69408217     iterations=    12 aa      2.28816       -0.186405        0.953518    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83150908     iterations=    10 aa      2.26786        0.656170       -0.558485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47438581     iterations=    11 aa     -1.26597       -0.280358         1.51925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21754961     iterations=    10 aa     -1.10150        0.738120       -0.721626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69408217     iterations=    15 aa     -1.54117        -2.01690        -1.35643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52178170     iterations=    12 aa      1.21186        -2.23427         1.21484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27020246     iterations=     6 aa     0.454623         1.64606         1.91163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13759161     iterations=     9 aa     0.644525       -0.359510        -1.91292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64579112     iterations=    13 aa     0.976104        0.585621       -0.620490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69408217     iterations=     9 aa      1.30029        0.877958        -2.82276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78244830     iterations=    21 aa     0.592433       -0.597364       -0.905680E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34924830     iterations=     7 aa    -0.118737        0.865584         1.13292    
guidesymopt> BEST orientation guidesym value     -20.83150908     for aa      2.267856226        0.6561703760       -0.5584846401     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7389935     RMS=    0.6537543316E-02
guidesymcheck> mean and sd:         0.4362768431        0.3381190808 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4315621396        0.3233787972 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        200 E=    -119.450465769019     steps=  109 RMS= 0.64615E-02 Markov E=    -119.738993529267     t=       12.6
guidesymopt> initial guidesym value for identity orientation=    -19.97724068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76218768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54086126     iterations=     9 aa     -1.11250        0.170265         1.16233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54086126     iterations=    18 aa     -1.13178        -1.10327         2.71342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23700887     iterations=    26 aa     -1.46027        0.599420       -0.678370E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23700887     iterations=    16 aa     -1.56821        0.238972        0.305115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42981290     iterations=    11 aa      2.81967       -0.442322        0.204432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30790174     iterations=     9 aa     -1.10036        0.290148        -1.00143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26378333     iterations=    19 aa      1.31594        -1.99984       -0.523023    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84149959     iterations=    10 aa    -0.620132       -0.574742       -0.169359    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84149959     iterations=    14 aa     0.270759       -0.959432         1.87726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40703333     iterations=     9 aa      1.42984       -0.839689         1.22191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12815957     iterations=    25 aa     0.255382        -2.07688         1.60790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30790174     iterations=     9 aa     0.511705         2.26570         1.21225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84149959     iterations=    13 aa     -3.60024       -0.545847         1.03755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76218768     iterations=    15 aa      2.24828        -1.60042         1.68063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55428302     iterations=    16 aa    -0.914501        0.348302         1.25135    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84149959     iterations=    13 aa      1.66726         1.58220       -0.807708E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69457008     iterations=    12 aa     -1.31712         1.77717       -0.945506E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24515678     iterations=    12 aa      1.17333        -1.38135         2.19473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69457008     iterations=    13 aa      1.61537         2.11491        -1.31160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26378333     iterations=     9 aa     0.949817        -2.25205       -0.688888    
guidesymopt> BEST orientation guidesym value     -20.84149959     for aa      1.667257586         1.582201447       -0.8077078696E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4504658     RMS=    0.6461478071E-02
guidesymcheck> mean and sd:         0.4273925267        0.2970925912 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4399006435        0.3088805531 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        201 E=    -119.574558638207     steps=  123 RMS= 0.75780E-02 Markov E=    -119.450465769019     t=       12.7
guidesymopt> initial guidesym value for identity orientation=    -20.20168799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63932136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01425846     iterations=     8 aa     0.846934        -1.54231        -2.54728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25158915     iterations=    16 aa      2.17305       -0.918692        0.235147E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06051353     iterations=    12 aa    -0.749690        -1.56684         1.64117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95369090     iterations=    10 aa     -2.03093        -1.03179        -1.24030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53390999     iterations=    17 aa     0.160589       -0.920802        -1.12652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98677954     iterations=     9 aa    -0.211411        -2.23535         1.56897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30732576     iterations=    13 aa     -1.38519         1.36013       -0.677045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53390999     iterations=     9 aa     -1.26987         1.87824       -0.194744    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65995062     iterations=    16 aa      2.14062       -0.268942        0.748705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21383910     iterations=    10 aa      1.44700         2.39203        0.427689    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65995062     iterations=    12 aa     0.242251         1.24074        -1.80476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57337975     iterations=    13 aa    -0.100337        0.190742       -0.177737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37325308     iterations=    12 aa     -1.89212        0.529236         1.59916    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68033322     iterations=    11 aa     -1.79253         2.08491         1.29253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11327828     iterations=    10 aa     -1.08555        -2.36989        0.909602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64020038     iterations=    13 aa     0.565956        0.915386        0.124170E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64020038     iterations=    14 aa     0.728407        0.799374       -0.321449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65995062     iterations=     9 aa     0.701440        -2.00283       -0.591556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26248991     iterations=    17 aa     -1.19316        0.588859        -1.82669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64020038     iterations=    12 aa     0.227809        -2.15720        0.799764    
guidesymopt> BEST orientation guidesym value     -20.68033322     for aa     -1.792532379         2.084911622         1.292534195     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5745586     RMS=    0.7577954111E-02
guidesymcheck> mean and sd:         0.4734804752        0.3608973097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.9785129496        1.9785129496       -2.6625807626
guidesymcheck> mean and sd:         0.4729083748        0.3244031214 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        202 E=    -119.822318087404     steps=  137 RMS= 0.54703E-02 Markov E=    -119.574558638207     t=       12.8
guidesymopt> initial guidesym value for identity orientation=    -20.01937398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54290270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94580693     iterations=    14 aa      2.66816       -0.635629       -0.388435    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10594334     iterations=    10 aa      1.11413       -0.643182       -0.487401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18792452     iterations=    11 aa      1.13454       -0.758367        -2.81322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81553706     iterations=     5 aa     0.484342       -0.796634        -1.70570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28038475     iterations=    10 aa     0.597827        -2.15789        0.930147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20671882     iterations=     9 aa     0.774438         1.67779       -0.941685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33096994     iterations=    10 aa      2.49535        0.301646         1.31034    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54290270     iterations=     9 aa      2.17683         1.04831         1.31728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81553706     iterations=     9 aa    -0.569177         2.60916        -1.09021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20671882     iterations=    15 aa     -1.71509       -0.720647        -2.18995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22000195     iterations=     8 aa      1.87543       -0.623190       -0.731094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24559103     iterations=     7 aa    -0.494598E-01    0.157397        0.100956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28038475     iterations=    27 aa     -1.01197        -1.82819        0.259792E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54290270     iterations=    21 aa      2.22903        0.672055         1.17262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15657703     iterations=     8 aa      2.43359       -0.444505        -1.02525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24559103     iterations=    10 aa    -0.214677        0.179818E-01     2.45968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11503959     iterations=     9 aa    -0.679697         1.32432        0.311552    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54290270     iterations=     9 aa     -1.09370        -1.10310         2.63074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28038475     iterations=    14 aa    -0.371198         1.11745         1.52045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67001532     iterations=     7 aa     -1.89655        0.314479        -2.24487    
guidesymopt> BEST orientation guidesym value     -20.54290270     for aa      2.176828758         1.048312824         1.317277579     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8223181     RMS=    0.5470343246E-02
guidesymcheck> mean and sd:         0.4875938252        0.3810103275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.7858245819        1.7858245819       -3.4870670758
guidesymcheck> mean and sd:         0.5180186559        0.4432030005 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.1996890000        3.7481329669       -4.0943128268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        203 E=    -119.741654023980     steps=   73 RMS= 0.60986E-02 Markov E=    -119.822318087404     t=       12.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        204 E=    -119.151195031376     steps=  167 RMS= 0.56531E-02 Markov E=    -119.822318087404     t=       13.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        205 E=    -119.912372548208     steps=   89 RMS= 0.41581E-02 Markov E=    -119.822318087404     t=       13.0
guidesymopt> initial guidesym value for identity orientation=    -20.12869253    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64413038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31335036     iterations=    12 aa      1.52027         1.25900        0.693641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46356891     iterations=     8 aa    -0.569554E-01    -1.03608        -1.25463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42859456     iterations=    17 aa     0.897228       -0.594522        0.146877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00755524     iterations=     7 aa     0.708270E-01     1.41459         1.80284    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64413038     iterations=    14 aa    -0.922715E-01    -2.33094       -0.979962    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64413038     iterations=    11 aa      2.29315        0.662354         1.09145    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64413038     iterations=    14 aa    -0.903113        -2.33607        -1.27284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08421945     iterations=    10 aa     -1.02543       -0.365213        -1.36855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15940791     iterations=    12 aa     -1.66484         1.02000         1.15753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09890647     iterations=     8 aa     0.303267         1.49792       -0.728285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21464742     iterations=    13 aa     0.360044        0.825047         1.83438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35183962     iterations=    10 aa    -0.528334        -2.21886        0.590971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31213254     iterations=     8 aa    -0.874528E-01    -1.02372         1.29121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94407897     iterations=    11 aa     -1.77216        -1.03961        -1.37973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33799967     iterations=    17 aa     -1.43411        -1.61199         1.39410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27762547     iterations=    14 aa      1.09246       -0.375027        0.969805E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27666829     iterations=    14 aa    -0.232511        0.983456E-01     2.57458    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64413038     iterations=     9 aa    -0.194101        -2.34373        -1.02167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32913778     iterations=    10 aa     0.461776        0.783319        0.204019    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64413038     iterations=    15 aa      2.13794         1.41445         1.34129    
guidesymopt> BEST orientation guidesym value     -20.64413038     for aa      2.225105738         1.107538481         1.247884932     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9123725     RMS=    0.4158135490E-02
guidesymcheck> mean and sd:         0.5016319242        0.3556380391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5693339698        1.5693339698       -3.2935312414
guidesymcheck> mean and sd:         0.5071417005        0.3904747096 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.0980470627        2.9759867249       -4.0282360403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        206 E=    -118.923261314666     steps=   74 RMS= 0.64257E-02 Markov E=    -119.912372548208     t=       13.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        207 E=    -119.908247704223     steps=   67 RMS= 0.78542E-02 Markov E=    -119.912372548208     t=       13.1
guidesymopt> initial guidesym value for identity orientation=    -20.13028695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64081956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81955400     iterations=     8 aa      1.21686       -0.828548        -1.37700    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64081956     iterations=    14 aa    -0.861787        0.507395        0.338694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21626288     iterations=     7 aa     0.712989       -0.464298        -1.45356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08523604     iterations=     8 aa     -1.64145        -1.03950        -2.39421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31755960     iterations=    13 aa     0.628435        -2.05388       -0.176464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06472190     iterations=    14 aa      1.76286         1.74610        0.918266    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64081956     iterations=     7 aa     0.984144         1.13001        -2.76012    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64081956     iterations=    10 aa     -1.04643       -0.933788         2.56308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85883873     iterations=    11 aa     0.119527       -0.367165        -1.63755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08993450     iterations=     7 aa    -0.296474         1.45294       -0.721965E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30160369     iterations=    12 aa    -0.680585       -0.671082       -0.324806E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06313667     iterations=     7 aa     0.171485        -1.65774        0.443898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28280711     iterations=    14 aa     0.259971        0.819412E-02    -2.88333    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09507137     iterations=    10 aa     -1.77437         2.61648        0.669915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48678587     iterations=    13 aa      1.12677       -0.540185E-02     1.72288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31354189     iterations=     9 aa    -0.813121        -1.06557         1.30337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97455120     iterations=    13 aa    -0.755001        -1.58166        0.239641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37748434     iterations=    10 aa     -1.74409        -1.00399         1.01282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28280711     iterations=    17 aa      1.67232         2.84580        0.125595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17472397     iterations=     9 aa     -1.21476        -1.03311        -1.73234    
guidesymopt> BEST orientation guidesym value     -20.64081956     for aa     -1.046428607       -0.9337879408         2.563078783     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9082477     RMS=    0.7854223496E-02
guidesymcheck> mean and sd:         0.5084285875        0.3980580476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.2425424274        2.2425424274       -4.0037750072
guidesymcheck> mean and sd:         0.4997634579        0.3556082797 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        208 E=    -120.031995956185     steps=   48 RMS= 0.74021E-02 Markov E=    -119.908247704223     t=       13.2
guidesymopt> initial guidesym value for identity orientation=    -20.24432505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56181097    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56181097     iterations=    18 aa    -0.646688        -1.43563         3.25987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16680514     iterations=     9 aa     0.751334        0.980603        0.789478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33320982     iterations=    10 aa    -0.904348       -0.970639         1.16321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03096256     iterations=     7 aa      1.78145       -0.974981         1.77241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13677635     iterations=    15 aa     -2.35731       -0.261916         1.91493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37119143     iterations=    10 aa    -0.104297       -0.868706        -1.73219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44408649     iterations=    10 aa     -1.08850        0.302974        -1.90578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51751247     iterations=    11 aa    -0.114058         2.23746       -0.975335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44408649     iterations=    32 aa     -1.99758         1.97589         1.44051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54663184     iterations=    16 aa     -2.19602        0.549229        0.824563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33320982     iterations=    14 aa     0.219244        -2.60850        -1.86301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54663184     iterations=     5 aa     0.583652         2.23561       -0.951697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44408649     iterations=    17 aa     0.290267         2.27826        0.731868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12165022     iterations=    13 aa     -1.41470        0.427773       -0.311455E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44408649     iterations=    16 aa    -0.717052       -0.620357       -0.111339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31590640     iterations=    10 aa    -0.494196E-01    0.109942       -0.279990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42310033     iterations=    18 aa     -1.63853        -1.50583       -0.357658E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90162998     iterations=     9 aa      2.73035       -0.805001        0.918289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44408649     iterations=     9 aa    -0.527851         2.37692         1.06114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31590640     iterations=    11 aa     -2.17204        -2.22356       -0.181835    
guidesymopt> BEST orientation guidesym value     -20.56181097     for aa      2.391743315        0.6011541417        0.9244377756     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0319960     RMS=    0.7402083529E-02
guidesymcheck> mean and sd:         0.4909924243        0.2893301843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7103014755        1.7103014755       -3.3912511401
guidesymcheck> mean and sd:         0.4922156446        0.2995661210 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.0583845273        2.8549520509       -3.7873728698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        209 E=    -119.816956499171     steps=  105 RMS= 0.71101E-02 Markov E=    -120.031995956185     t=       13.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        210 E=    -120.143059413906     steps=   96 RMS= 0.64554E-02 Markov E=    -120.031995956185     t=       13.3
guidesymopt> initial guidesym value for identity orientation=    -20.03742902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10451162    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53386359     iterations=    17 aa    -0.942927       -0.387145       -0.745461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90440001     iterations=     9 aa      2.18526        0.119800E-01    -1.54646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49139360     iterations=     7 aa     -2.06222        -1.73034         1.51079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91733962     iterations=    16 aa     -1.48129       -0.896190E-01    0.622335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20711481     iterations=    17 aa     0.769276       -0.403741E-01     1.11620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46125079     iterations=    13 aa     0.602737E-01    -2.47337       -0.758978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49139360     iterations=    15 aa    -0.594771        -1.16134        -2.18563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12354869     iterations=    15 aa     0.296299       -0.320401         2.82834    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86502725     iterations=    13 aa    -0.225600E-01   -0.500572        -2.77929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91551369     iterations=    15 aa      1.22009        0.166276E-01   -0.816830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89840660     iterations=    13 aa     -1.47236         1.14089       -0.968134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89824246     iterations=     7 aa      2.01905       -0.931182       -0.596609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40578606     iterations=    14 aa    -0.229927         1.07728         1.83349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40578606     iterations=    10 aa      1.08272       -0.406089        -2.07379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85621210     iterations=    12 aa     -1.21403       -0.225190        -2.46699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40578606     iterations=    11 aa    -0.332363         1.08558         1.98737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93918795     iterations=    16 aa     0.675831       -0.991149       -0.977275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90440001     iterations=     8 aa     0.285294         1.82568        0.319509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46125079     iterations=    12 aa    -0.920775       -0.243131         1.88019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20711481     iterations=     8 aa     0.165491       -0.776054        -1.37643    
guidesymopt> BEST orientation guidesym value     -20.53386359     for aa    -0.9429265049       -0.3871445552       -0.7454607445     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1430594     RMS=    0.6455433443E-02
guidesymcheck> mean and sd:         0.4946705467        0.4171765010 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        2.0535910477        2.0535910477       -3.2361046726
      45        2.0941743081        2.0941743081       -3.1603554877
guidesymcheck> suggest replacing atom       45 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        211 E=     -119.4109541963 steps=  134 RMS= 0.56580E-02                               t=       13.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        212 E=     -120.0061242979 steps=   73 RMS= 0.71289E-02                               t=       13.5
guidesymcheck> mean and sd:         0.4655635456        0.3286894186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6599753309        1.7417874062       -3.5349346588
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        213 E=    -119.971069121405     steps=  152 RMS= 0.68677E-02 Markov E=    -120.143059413906     t=       13.6
guidesymopt> initial guidesym value for identity orientation=    -19.56877712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24518702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27902424     iterations=     9 aa      2.11653       -0.572266        0.550385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95350292     iterations=    10 aa    -0.279237        0.748860E-01    -1.56732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.45143804     iterations=     8 aa     -1.39434        -2.20648       -0.382136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20149112     iterations=     9 aa     -1.04134         2.14667       -0.332210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82112800     iterations=    13 aa     -2.18395         1.80657         1.05124    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28829421     iterations=     9 aa    -0.964030E-01    0.968671         1.45741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73009320     iterations=    10 aa     -1.11711       -0.391234         1.23441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95350292     iterations=     9 aa     0.140668       -0.347393         2.83583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24518702     iterations=    10 aa    -0.782036        0.422337        0.676444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68649829     iterations=     7 aa      1.16224        -1.30007        0.990330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20149112     iterations=    12 aa    -0.713768         2.30514       -0.473109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25911754     iterations=     9 aa     -1.00607       -0.518471E-01    -1.13589    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68649829     iterations=     7 aa      2.28445        0.128409         2.12320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27902424     iterations=    14 aa      2.01798       -0.799586        0.422237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82112800     iterations=    14 aa    -0.633752       -0.397555       -0.933188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68649829     iterations=     7 aa     -1.55745        0.780295         1.61434    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20149112     iterations=    10 aa    -0.144755       -0.896005        -1.80242    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.28829421     iterations=    12 aa    -0.271530        0.985231         1.76692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87094266     iterations=     8 aa    -0.796169         1.73545        -1.45258    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.45143804     iterations=     8 aa    -0.182430        0.563902        0.706452    
guidesymopt> BEST orientation guidesym value     -20.28829421     for aa    -0.9640295506E-01    0.9686709303         1.457414900     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9710691     RMS=    0.6867685808E-02
guidesymcheck> mean and sd:         0.5045995728        0.4069396781 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.8797807715        1.8797807715       -3.4062761535
      33        1.8906284368        1.8906284368       -3.4641910245
guidesymcheck> suggest replacing atom       33 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        214 E=     -119.0968729163 steps=  132 RMS= 0.74096E-02                               t=       13.7
guidesymcheck> suggest replacing atom        5 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        215 E=     -119.6147223533 steps=   68 RMS= 0.73033E-02                               t=       13.7
guidesymcheck> mean and sd:         0.5190747416        0.4359048474 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8933432396        2.7988705992       -2.9757063976
       5        2.3719745197        4.2517552912       -2.9385405779
guidesymcheck> suggest replacing atom        5 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        216 E=     -119.9370795277 steps=   46 RMS= 0.77614E-02                               t=       13.7
guidesymcheck> suggest replacing atom       44 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        217 E=     -119.8196275529 steps=  126 RMS= 0.72412E-02                               t=       13.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        218 E=    -119.736609989475     steps=  119 RMS= 0.75725E-02 Markov E=    -119.971069121405     t=       13.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        219 E=    -118.218064343112     steps=   86 RMS= 0.70710E-02 Markov E=    -119.971069121405     t=       13.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        220 E=    -119.618117563369     steps=  147 RMS= 0.77201E-02 Markov E=    -119.971069121405     t=       14.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        221 E=    -119.771243385412     steps=  120 RMS= 0.67009E-02 Markov E=    -119.971069121405     t=       14.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        222 E=    -119.672084236558     steps=  139 RMS= 0.74499E-02 Markov E=    -119.971069121405     t=       14.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        223 E=    -118.873686100181     steps=  161 RMS= 0.66245E-02 Markov E=    -119.971069121405     t=       14.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        224 E=    -119.020878620561     steps=   79 RMS= 0.67471E-02 Markov E=    -119.971069121405     t=       14.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        225 E=    -119.442401158019     steps=  142 RMS= 0.54681E-02 Markov E=    -119.971069121405     t=       14.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        226 E=    -119.946403584190     steps=   73 RMS= 0.77488E-02 Markov E=    -119.971069121405     t=       14.4
guidesymopt> initial guidesym value for identity orientation=    -19.60247882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42449088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30824456     iterations=    24 aa     -1.80888        -1.33081       -0.243901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30824456     iterations=    14 aa     0.701804        0.581084       -0.311447    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66881577     iterations=    16 aa    -0.378152       -0.896636        0.848086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30824456     iterations=    11 aa     -1.29523        0.794732         3.07683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30824456     iterations=    10 aa      1.28479        -2.24696         1.18968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23819713     iterations=     6 aa    -0.159947         2.47169       -0.687704    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08098664     iterations=    10 aa      2.54216        0.228359       -0.353119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99402345     iterations=    19 aa    -0.833810         1.64801        -1.39540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30824456     iterations=    14 aa     0.171134        0.932924        0.984313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99402345     iterations=    11 aa     -1.15667         1.30724        -1.03282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98960998     iterations=    12 aa    -0.224373        0.337975        -2.94856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30824456     iterations=    15 aa     -2.43298        0.749480        -1.13665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.36098883     iterations=     5 aa    -0.462124        -1.38075        0.163867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73427536     iterations=    11 aa      1.70329        -1.16366       -0.310191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23819713     iterations=    10 aa     -2.35416        0.561614        0.506808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99402345     iterations=    12 aa     0.116634E-01     2.15289        -1.98748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89117798     iterations=     7 aa    -0.595625        -2.10207        -2.15692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98960998     iterations=    10 aa    -0.141603       -0.249366         1.09625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23819713     iterations=    11 aa     0.389936         2.52771       -0.861634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02931116     iterations=    12 aa     0.166388E-01     2.17756       -0.694034    
guidesymopt> BEST orientation guidesym value     -20.66881577     for aa    -0.3781515247       -0.8966358190        0.8480858999     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9464036     RMS=    0.7748810105E-02
guidesymcheck> mean and sd:         0.4170486378        0.3417008062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5645161034        1.5645161034       -3.1766875989
guidesymcheck> mean and sd:         0.4655720259        0.5184286296 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        2.0494451110        2.7426519288       -3.5534882092
       5        2.4160062946        3.2885855802       -3.4665207538
      58        2.8139067279        4.1100067771       -3.7465776108
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        227 E=     -119.5501172973 steps=   83 RMS= 0.67502E-02                               t=       14.5
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        228 E=     -119.1097210592 steps=   63 RMS= 0.70824E-02                               t=       14.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        229 E=    -118.786138493373     steps=   97 RMS= 0.78207E-02 Markov E=    -119.946403584190     t=       14.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        230 E=    -119.749296137416     steps=  109 RMS= 0.61850E-02 Markov E=    -119.946403584190     t=       14.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        231 E=    -119.747565829395     steps=  112 RMS= 0.59886E-02 Markov E=    -119.946403584190     t=       14.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        232 E=    -119.331141351244     steps=  102 RMS= 0.52640E-02 Markov E=    -119.946403584190     t=       14.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        233 E=    -119.714910213858     steps=   76 RMS= 0.79288E-02 Markov E=    -119.946403584190     t=       14.8
guidesymopt> initial guidesym value for identity orientation=    -19.83572697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57067273    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75426221     iterations=     9 aa      2.35736       -0.372572       -0.854676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10992773     iterations=     7 aa      2.50466        0.595519       -0.193208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85456205     iterations=    14 aa    -0.909233         2.48547        0.295160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03418317     iterations=     8 aa    -0.391211E-01   -0.198431         1.77729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38380926     iterations=    15 aa     -2.09276       -0.927152       -0.487609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93046505     iterations=    11 aa     0.649665         1.59393       -0.620247    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75426221     iterations=    11 aa     -1.00951        0.333757        -1.81352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28255286     iterations=    21 aa    -0.405117       -0.917620        -2.33520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80544816     iterations=    17 aa     -1.32502        -2.25240        0.640999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57067273     iterations=    18 aa      1.52551         2.80277         1.32257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57067273     iterations=     8 aa      1.98721        -1.20612        0.350864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24117106     iterations=    11 aa     0.643379        -1.62832        -1.68622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03418317     iterations=    17 aa    -0.179094        0.120589        -2.14836    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75426221     iterations=    11 aa    -0.620473       -0.669092        0.292383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78080976     iterations=     8 aa    -0.449674        -1.55430        0.519998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24117106     iterations=    11 aa      1.46063       -0.258823       -0.977608E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93046505     iterations=    10 aa      1.80839       -0.449118         2.00802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96722891     iterations=    16 aa    -0.876206E-01     1.49763       -0.252718E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38380926     iterations=    21 aa     0.712813        0.558476       -0.390427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24117106     iterations=     8 aa     -1.64556        0.210814       -0.188465E-01
guidesymopt> BEST orientation guidesym value     -20.75426221     for aa     -1.009506417        0.3337571033        -1.813522503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7149102     RMS=    0.7928754768E-02
guidesymcheck> mean and sd:         0.4305081169        0.4135397456 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.5672855402        2.5672855402       -3.3661566365
guidesymcheck> mean and sd:         0.4755689239        0.5210529795 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        2.4139135771        2.8500391125       -3.7499478299
      44        2.6456471900        5.2129327302       -3.3661566365
guidesymcheck> suggest replacing atom       44 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        234 E=     -119.3275571997 steps=   76 RMS= 0.79251E-02                               t=       14.9
guidesymcheck> suggest replacing atom       23 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        235 E=     -119.6222486261 steps=  155 RMS= 0.66101E-02                               t=       15.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        236 E=    -119.372686795601     steps=  113 RMS= 0.60960E-02 Markov E=    -119.714910213858     t=       15.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        237 E=    -120.037040085415     steps=   81 RMS= 0.77456E-02 Markov E=    -119.714910213858     t=       15.1
guidesymopt> initial guidesym value for identity orientation=    -19.99816055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43554030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43554030     iterations=     7 aa      1.47623         2.38145        -1.10387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59381764     iterations=    10 aa     -1.85225       -0.413404         1.93600    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69149222     iterations=    13 aa    -0.304790       -0.898662         1.01267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76004360     iterations=    16 aa     0.799381       -0.113829         2.76287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38446928     iterations=    11 aa     0.804737       -0.185121        -1.42433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28608109     iterations=    22 aa     -2.12900        0.551608        0.818087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28608109     iterations=     9 aa    -0.264152         2.12869       -0.599774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28608109     iterations=    16 aa     -2.09815        0.621289        0.779796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62050158     iterations=    11 aa    -0.929449E-01    -2.31448       -0.965251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34623416     iterations=    13 aa     -2.35165        0.609114       -0.886805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28608109     iterations=    24 aa     -2.33136        -1.02830         1.45147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62050158     iterations=     8 aa      2.09708       -0.624289        0.526423    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69149222     iterations=    28 aa     0.598412        -1.08589         2.50169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62050158     iterations=    12 aa    -0.860608        0.523238        0.363129    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69149222     iterations=     9 aa      1.70688         1.44502        0.465090E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33510190     iterations=    12 aa     0.124620        0.926772        0.945442    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69149222     iterations=     7 aa      1.53320         1.63240        0.128737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76004360     iterations=    19 aa     -1.51618         2.16918        0.441726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32636806     iterations=    11 aa     -2.20710       -0.296767       -0.867690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01635558     iterations=     8 aa     0.254329E-01   -0.509300E-01     3.00420    
guidesymopt> BEST orientation guidesym value     -20.69149222     for aa      1.706881336         1.445015411        0.4650899174E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0370401     RMS=    0.7745562108E-02
guidesymcheck> mean and sd:         0.4340469052        0.3876922808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.5510352694        2.5510352694       -3.5499186235
guidesymcheck> mean and sd:         0.4215687397        0.3246690111 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.4285315765        2.5707820949       -3.0634089830
      12        1.5071099454        2.0506763143       -3.4879259890
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        238 E=     -119.1203684880 steps=   83 RMS= 0.78560E-02                               t=       15.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        239 E=     -119.0206850154 steps=   60 RMS= 0.79368E-02                               t=       15.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        240 E=    -118.746696012235     steps=   97 RMS= 0.65510E-02 Markov E=    -120.037040085415     t=       15.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        241 E=    -120.198713075654     steps=  107 RMS= 0.70740E-02 Markov E=    -120.037040085415     t=       15.3
guidesymopt> initial guidesym value for identity orientation=    -20.08369433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68838955    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68838955     iterations=    11 aa     0.718893       -0.261918        0.897325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90344997     iterations=    15 aa     -3.01125       -0.127317       -0.584426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51049474     iterations=    14 aa     -1.60576       -0.132713        0.979413E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29631365     iterations=     8 aa    -0.128540        0.269700        -2.03439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26206241     iterations=     6 aa      1.57538        -2.23274       -0.200433    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95121965     iterations=    11 aa    -0.973407        0.433891        0.529752    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95121965     iterations=     9 aa    -0.433959        0.994212       -0.808389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51005977     iterations=     7 aa     0.674019       -0.766327       -0.110127E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95121965     iterations=    11 aa     0.393340        -2.16200       -0.800830    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95121965     iterations=    13 aa     -1.11867       -0.906084         2.44118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86069276     iterations=    12 aa     -1.10034        0.285776        -1.82654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29631365     iterations=    11 aa      2.87822        0.328396        0.779522E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95121965     iterations=    10 aa     -1.17702       -0.268291         1.67491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02552198     iterations=    12 aa     0.721180        -1.71280        -2.52545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22318795     iterations=    11 aa     -1.95096        0.179634E-01    -2.37039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93960403     iterations=    14 aa    -0.666472E-02    0.981306       -0.285858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86069276     iterations=    12 aa      2.33800       -0.437591        -1.00532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51005977     iterations=    12 aa      1.20337        0.655867         2.38787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86069276     iterations=    12 aa    -0.275750       -0.975167         1.00029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86069276     iterations=    12 aa    -0.942352       -0.318818       -0.779317    
guidesymopt> BEST orientation guidesym value     -20.95121965     for aa     0.3933404426        -2.161995067       -0.8008304770     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1987131     RMS=    0.7074043581E-02
guidesymcheck> mean and sd:         0.4155295649        0.3141921078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8812641998        1.8812641998       -3.3293276041
guidesymcheck> mean and sd:         0.4404527247        0.3924151152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.8026948749        2.9917923270       -3.8617935643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        242 E=    -119.777540316713     steps=  117 RMS= 0.63882E-02 Markov E=    -120.198713075654     t=       15.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        243 E=    -117.567774359656     steps=  114 RMS= 0.72688E-02 Markov E=    -120.198713075654     t=       15.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        244 E=    -120.125888112558     steps=  110 RMS= 0.73127E-02 Markov E=    -120.198713075654     t=       15.5
guidesymopt> initial guidesym value for identity orientation=    -20.15802072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44171850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63862042     iterations=    15 aa     0.538989        -1.13446         2.33709    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81500998     iterations=     8 aa     0.919946         1.18010        -2.65128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63862042     iterations=    17 aa    -0.800802         1.43402        -3.10643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89545323     iterations=     7 aa     -1.28590         1.91296        0.577297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27727662     iterations=     8 aa    -0.846955        -1.09130        -1.80378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21166470     iterations=    16 aa    -0.463457E-01    0.373961E-01    -1.88055    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81500998     iterations=    10 aa     -1.13925       -0.655312         2.20587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90983404     iterations=    11 aa      1.15530       -0.540965        -1.21474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18954660     iterations=    24 aa      1.27792        -1.00610         1.54665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14281540     iterations=    12 aa     0.722074         1.31688       -0.639345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59173024     iterations=    17 aa    -0.443355        0.995239         1.89579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63862042     iterations=     9 aa      1.31141         1.76292        0.239100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39312278     iterations=     8 aa     -2.44672        0.602140       -0.695111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92750539     iterations=     7 aa     0.951411        0.900207         1.75570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63862042     iterations=    10 aa      2.15381        0.590501       -0.504016    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81500998     iterations=    10 aa     0.274077        -2.22288       -0.841796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06507628     iterations=     6 aa    -0.618973       -0.145982       -0.659769    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15059559     iterations=    10 aa     -3.36174        0.177642       -0.823828E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06814668     iterations=     8 aa      1.37961        -2.41156       -0.156999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34787480     iterations=    11 aa     0.914263E-02     2.18893         2.24234    
guidesymopt> BEST orientation guidesym value     -20.81500998     for aa     0.9199462459         1.180101467        -2.651284683     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1258881     RMS=    0.7312727630E-02
guidesymcheck> mean and sd:         0.4273064209        0.4079557186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.9813543819        2.9813543819       -3.5163536203
guidesymcheck> mean and sd:         0.4041502833        0.2985967888 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.3598097739        2.2304371516       -3.7447150489
       5        1.6408250327        1.8614896308       -3.5598650866
guidesymcheck> suggest replacing atom        5 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        245 E=     -119.2549258631 steps=   66 RMS= 0.67752E-02                               t=       15.6
guidesymcheck> suggest replacing atom       23 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        246 E=     -119.9069825957 steps=  129 RMS= 0.64883E-02                               t=       15.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        247 E=    -119.586772105500     steps=   99 RMS= 0.68775E-02 Markov E=    -120.125888112558     t=       15.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        248 E=    -120.343115611421     steps=   88 RMS= 0.76829E-02 Markov E=    -120.125888112558     t=       15.8
guidesymopt> initial guidesym value for identity orientation=    -20.24137049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72942588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84859317     iterations=    12 aa      2.32434       -0.828984        -1.15831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93911519     iterations=     9 aa     0.583858        0.423153E-01    -2.77772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99986867     iterations=    12 aa     -2.87422        0.415607       -0.605591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68103160     iterations=     7 aa     -2.21264        -1.41291         1.50213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75177883     iterations=    10 aa    -0.687418        0.895237         2.33643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75177883     iterations=    15 aa    -0.683170        0.896267         2.33019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29236258     iterations=     9 aa     0.433647        -1.10508        0.934897E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93396999     iterations=     9 aa     0.500682         2.06694        -1.94329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75177883     iterations=    45 aa     -2.48980         1.04365        -1.21597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75177883     iterations=     9 aa     0.651878        0.578643       -0.432298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35121664     iterations=    17 aa    -0.776359         1.29865         1.05198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06652904     iterations=     9 aa     -1.89693       -0.360781       -0.650739E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29236258     iterations=     9 aa     -1.37136         1.44211        0.512502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35121664     iterations=    10 aa    -0.102423        -1.71350        0.684914E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30491429     iterations=    17 aa     -2.04253         2.31889        0.164362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22376929     iterations=     8 aa      1.03873         2.58629        0.497332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72942588     iterations=     8 aa     0.918864        0.523603         2.23016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08852494     iterations=    10 aa     0.931633         1.47842        0.116796    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84859317     iterations=     8 aa     0.483095E-01    -1.08106         1.54858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75177883     iterations=     7 aa     -1.33644        -1.84392       -0.137812E-01
guidesymopt> BEST orientation guidesym value     -20.84859317     for aa      2.324335549       -0.8289835210        -1.158307744     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3431156     RMS=    0.7682891243E-02
guidesymcheck> mean and sd:         0.4586004501        0.4016056613 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.7302637147        1.7302637147       -3.7786706535
      33        1.9030990796        1.9030990796       -3.6048975142
       5        2.0364050458        2.0364050458       -3.6474639389
guidesymcheck> suggest replacing atom        5 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        249 E=     -119.1241098663 steps=   51 RMS= 0.76507E-02                               t=       15.9
guidesymcheck> suggest replacing atom       23 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        250 E=     -119.7936915453 steps=   83 RMS= 0.48681E-02                               t=       15.9
guidesymcheck> mean and sd:         0.4143924503        0.2842147927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3738377031        1.7827484062       -3.2082567093
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        251 E=    -117.600439271928     steps=   77 RMS= 0.72271E-02 Markov E=    -120.343115611421     t=       16.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        252 E=    -119.561470487052     steps=   94 RMS= 0.79406E-02 Markov E=    -120.343115611421     t=       16.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        253 E=    -120.002025253209     steps=   86 RMS= 0.70819E-02 Markov E=    -120.343115611421     t=       16.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        254 E=    -118.874372857853     steps=  149 RMS= 0.66657E-02 Markov E=    -120.343115611421     t=       16.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        255 E=    -120.487050596164     steps=   83 RMS= 0.55601E-02 Markov E=    -120.343115611421     t=       16.2
guidesymopt> initial guidesym value for identity orientation=    -20.24090587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74924157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24243053     iterations=    10 aa    -0.885129         1.73566        0.152643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42858191     iterations=    13 aa     0.506030        0.856776        -2.66892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40467672     iterations=    11 aa     0.239041         2.40216        -2.27461    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94774508     iterations=    17 aa     -1.01917       -0.160302        -1.12699    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96871835     iterations=    11 aa      2.04121       -0.628461        0.537123    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96871835     iterations=    17 aa    -0.593269        0.879357       -0.417636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94774508     iterations=    11 aa    -0.815808       -0.538336       -0.345565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40467672     iterations=    15 aa      1.04735         1.32851         1.36685    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96871835     iterations=     7 aa      1.02496         1.16893        -2.67655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24243053     iterations=     9 aa     0.983282       -0.774436        0.955817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40467672     iterations=     7 aa    -0.328008E-01     2.29147        -2.17678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03007166     iterations=    16 aa      1.54080         1.50591         2.49814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94774508     iterations=    20 aa      1.75855         1.27841       -0.163202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74924157     iterations=    10 aa     -2.41918       -0.554739        0.861698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24243053     iterations=    10 aa     -1.13740         1.59764        0.346560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40826458     iterations=    13 aa     -2.36221         1.07967       -0.931303    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96871835     iterations=    18 aa     -1.17445       -0.137346         1.54739    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96871835     iterations=     7 aa     -1.17479       -0.723243         2.28842    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96871835     iterations=    11 aa      2.25652        0.398640         1.05975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11051256     iterations=     8 aa     0.600393       -0.337114        -1.44961    
guidesymopt> BEST orientation guidesym value     -20.96871835     for aa     -1.174788447       -0.7232429184         2.288419822     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4870506     RMS=    0.5560095289E-02
guidesymcheck> mean and sd:         0.4419506688        0.4120657820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.4824679322        2.4824679322       -3.7508373292
guidesymcheck> mean and sd:         0.4137750541        0.3140600442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5938823567        1.8346001644       -3.5962255277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        256 E=    -119.617067539381     steps=  121 RMS= 0.75373E-02 Markov E=    -120.487050596164     t=       16.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        257 E=    -119.594478368963     steps=   80 RMS= 0.50525E-02 Markov E=    -120.487050596164     t=       16.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        258 E=    -120.203495673107     steps=   55 RMS= 0.51000E-02 Markov E=    -120.487050596164     t=       16.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        259 E=    -119.863331579653     steps=  156 RMS= 0.66331E-02 Markov E=    -120.487050596164     t=       16.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -120.5645192        -120.5433674    
 Qu        260 E=    -120.564519180810     steps=   92 RMS= 0.63238E-02 Markov E=    -120.487050596164     t=       16.5
guidesymopt> initial guidesym value for identity orientation=    -20.30254064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94376391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96509418     iterations=     8 aa     0.726016        0.380786        -2.09282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92577933     iterations=     7 aa     0.289674       -0.346171         1.56014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75861442     iterations=    10 aa    -0.174276E-01    -1.14126        -1.27694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34404068     iterations=    10 aa     -1.64829       -0.214486        0.309837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40164636     iterations=    14 aa     -1.03683        -1.07021        -2.00250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34404068     iterations=    17 aa      1.06286         1.32873         1.52453    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97526728     iterations=    14 aa     -1.08176        0.192855        0.996940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62628177     iterations=    11 aa     -1.04810        -1.99438        0.169681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52341965     iterations=    12 aa     0.838331       -0.504381        -2.04773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96509418     iterations=     9 aa    -0.752394        0.350480         2.15251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52341965     iterations=    13 aa    -0.479662        -2.43979        0.774791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94376391     iterations=     9 aa     -2.18717        0.751249        0.305670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52341965     iterations=    12 aa     -2.30037         1.12640       -0.919494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49332958     iterations=     7 aa    -0.706515       -0.395809         2.20040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45447823     iterations=    11 aa    -0.434605        -1.75043       -0.477364E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45447823     iterations=    10 aa    -0.707375        -1.66783       -0.272332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94376391     iterations=    12 aa     0.733090         1.10383         2.93204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02056039     iterations=     7 aa     0.159123        0.445071        0.481686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03528371     iterations=     9 aa    -0.143722E-01     2.65694        0.641339    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97526728     iterations=    11 aa     0.371754         1.23194        -2.01887    
guidesymopt> BEST orientation guidesym value     -20.97526728     for aa     0.3717536662         1.231938051        -2.018873417     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5645192     RMS=    0.6323833171E-02
guidesymcheck> mean and sd:         0.4352626915        0.4208202555 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.7664045649        1.7664045649       -3.6014383016
      44        2.7015263879        2.7015263879       -3.8589139720
guidesymcheck> suggest replacing atom       44 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        261 E=     -119.6365522458 steps=   95 RMS= 0.67214E-02                               t=       16.6
guidesymcheck> suggest replacing atom       39 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        262 E=     -120.5624191787 steps=   48 RMS= 0.63165E-02                               t=       16.7
guidesymcheck> mean and sd:         0.4179037954        0.3236000979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7605863759        1.9146798517       -3.7855109576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        263 E=    -119.802673553181     steps=   81 RMS= 0.79425E-02 Markov E=    -120.564519180810     t=       16.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        264 E=    -119.454231250046     steps=  167 RMS= 0.75516E-02 Markov E=    -120.564519180810     t=       16.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        265 E=    -119.965209930330     steps=  125 RMS= 0.67603E-02 Markov E=    -120.564519180810     t=       16.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        266 E=    -119.524439548235     steps=   81 RMS= 0.60531E-02 Markov E=    -120.564519180810     t=       16.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        267 E=    -120.070800767339     steps=  110 RMS= 0.71132E-02 Markov E=    -120.564519180810     t=       17.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        268 E=    -120.322761571050     steps=  116 RMS= 0.79382E-02 Markov E=    -120.564519180810     t=       17.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        269 E=    -119.527854088593     steps=  116 RMS= 0.76159E-02 Markov E=    -120.564519180810     t=       17.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        270 E=    -119.477765969424     steps=  140 RMS= 0.72177E-02 Markov E=    -120.564519180810     t=       17.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        271 E=    -120.561615553758     steps=   77 RMS= 0.79190E-02 Markov E=    -120.564519180810     t=       17.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.7130301        -120.7012403    
 Qu        272 E=    -120.713030132475     steps=   59 RMS= 0.64912E-02 Markov E=    -120.561615553758     t=       17.2
guidesymopt> initial guidesym value for identity orientation=    -20.07438216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54673581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12809898     iterations=     9 aa    -0.367319E-03   -0.520995E-01     1.86174    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76046798     iterations=    11 aa     0.223494        -2.20205       -0.857957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25372042     iterations=     9 aa     0.131362        -2.59892        0.986822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34306851     iterations=    12 aa     -1.86098        -1.11347       -0.426005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04828494     iterations=    14 aa      1.09219       -0.841365        -1.51924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47150900     iterations=    13 aa    -0.472881        -1.20269        -1.90047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61339562     iterations=    14 aa     0.706748        -1.07072         2.47180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74941353     iterations=     7 aa      1.58507         2.20676        0.341779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85391539     iterations=     8 aa     0.241622         1.51269       -0.399925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13023243     iterations=     9 aa    -0.935878        -1.73588         1.63396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54673581     iterations=    16 aa    -0.104376        -1.02056        -1.90180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25372042     iterations=    11 aa     0.858205       -0.279196        -1.57442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13023243     iterations=    10 aa     -1.60506        0.464289       -0.341033    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76046798     iterations=    15 aa     0.374436E-01     1.18286        -1.54645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61339562     iterations=    11 aa    -0.443799       -0.845382        0.561162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54673581     iterations=    11 aa    -0.805503E-01    -1.01479        -1.86067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54673581     iterations=    11 aa     -1.66985         1.55180       -0.106640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61339562     iterations=    20 aa    -0.302822       -0.926300        0.869497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64334873     iterations=     9 aa    -0.262956E-01    0.628879        0.994963E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25372042     iterations=    11 aa     -2.37849       -0.141010       -0.453870    
guidesymopt> BEST orientation guidesym value     -20.76046798     for aa     0.2234939097        -2.202050297       -0.8579574987     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7130301     RMS=    0.6491207265E-02
guidesymcheck> mean and sd:         0.4248136684        0.3501853573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8809594268        1.8809594268       -3.8401777699
guidesymcheck> mean and sd:         0.4624941553        0.4594953771 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.9493784559        2.0594586995       -3.5648422785
      44        2.6423022942        2.7659854029       -3.8747158632
guidesymcheck> suggest replacing atom       44 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        273 E=     -119.2885089507 steps=   72 RMS= 0.70197E-02                               t=       17.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        274 E=     -120.7137325575 steps=   51 RMS= 0.53946E-02                               t=       17.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.8618824        -120.7709561    
 Qu        275 E=    -120.861882448526     steps=   88 RMS= 0.71377E-02 Markov E=    -120.713030132475     t=       17.4
guidesymopt> initial guidesym value for identity orientation=    -20.04415897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28845710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75185006     iterations=    11 aa      1.46295        0.898730       -0.773950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71978701     iterations=    10 aa    -0.196656         1.83377        -1.27327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18414792     iterations=    22 aa      2.16592        -1.69014         1.57595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72434823     iterations=     5 aa     0.614263        0.559393         1.44237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28845710     iterations=     6 aa     0.835957E-01   -0.933307        -1.49378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58905906     iterations=    10 aa     -1.62645        -1.98109       -0.532564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15702163     iterations=    10 aa     -1.38255         2.54649        -1.27730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89200034     iterations=    11 aa     -1.74583        0.593933         1.75284    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45523521     iterations=    14 aa      2.37003       -0.602683        -1.03719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18414792     iterations=    16 aa     -2.33094        0.716422        -1.29410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90451480     iterations=     8 aa    -0.247504        -2.48841        -2.21411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05614751     iterations=    10 aa     -2.20607       -0.948965       -0.455108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18414792     iterations=    16 aa     0.653065        0.811843        0.199193E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.45523521     iterations=     9 aa     -1.06225        0.526022        -2.21397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77650440     iterations=    10 aa     -1.92515        0.148181       -0.765635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90451480     iterations=     9 aa    -0.714247        -1.58247         1.72548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28845710     iterations=    17 aa     0.218733       -0.876481        -1.20623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88799979     iterations=     7 aa      1.45561        -2.60507       -0.694644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98558479     iterations=    12 aa     -1.17045        -1.44475       -0.693724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89200034     iterations=    18 aa     0.505652         1.48477       -0.666764    
guidesymopt> BEST orientation guidesym value     -20.45523521     for aa      2.370028932       -0.6026825519        -1.037191470     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8618824     RMS=    0.7137724258E-02
guidesymcheck> mean and sd:         0.4929409940        0.3403304504 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4800203164        0.3459906106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.9794039305        2.6982799289       -3.8669820729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        276 E=    -120.355951642453     steps=  121 RMS= 0.69466E-02 Markov E=    -120.861882448526     t=       17.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -120.8498536        -120.7709561    
 Qu        277 E=    -120.849853570983     steps=   70 RMS= 0.69478E-02 Markov E=    -120.861882448526     t=       17.5
guidesymopt> initial guidesym value for identity orientation=    -20.04195114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06877316    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63569262     iterations=    18 aa     0.834417         2.09792        0.434096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38097432     iterations=    14 aa    -0.716301         1.10267         2.21354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88887737     iterations=     5 aa    -0.493731        0.122934        -1.22871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03110277     iterations=    17 aa     0.462621       -0.736132E-01    -2.20869    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38097432     iterations=    18 aa     -2.30066         1.17463        -1.42550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86424631     iterations=    10 aa     0.527327       -0.419414         1.69819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03110277     iterations=    16 aa     0.359328        0.165260        -1.04983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73676447     iterations=    17 aa     0.256580        -1.60547        -1.28812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03110277     iterations=    13 aa    -0.480464        -2.74911        0.224659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02648392     iterations=     7 aa      1.44326        -1.44449         1.32650    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32893806     iterations=    15 aa      1.80771        -1.87927        -1.42550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15835294     iterations=     8 aa     -1.45070        -1.04223         1.06385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97630809     iterations=    10 aa    -0.958681         1.28739        0.838732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93453020     iterations=    13 aa      1.64327        0.243849        0.911844E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97630809     iterations=    12 aa     0.807218        -1.42201        0.633267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23828295     iterations=     9 aa    -0.368335        -2.35303        0.501856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05326892     iterations=     8 aa      1.38815         2.67193       -0.463777E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44094930     iterations=    22 aa    -0.986032       -0.973553        -3.06324    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86655320     iterations=    25 aa    -0.635336        0.846700       -0.401948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32893806     iterations=    10 aa    -0.995754       -0.266610       -0.599482    
guidesymopt> BEST orientation guidesym value     -20.86655320     for aa    -0.6353364281        0.8466998406       -0.4019483768     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8498536     RMS=    0.6947781395E-02
guidesymcheck> mean and sd:         0.4294765990        0.4059623733 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.6479874662        1.6479874662       -3.5627200394
      44        2.2224912498        2.2224912498       -3.9074756471
guidesymcheck> suggest replacing atom       44 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        278 E=     -119.3653083326 steps=   67 RMS= 0.65364E-02                               t=       17.6
guidesymcheck> suggest replacing atom       39 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        279 E=     -120.8501975115 steps=   43 RMS= 0.65343E-02                               t=       17.6
guidesymcheck> mean and sd:         0.4080524143        0.3572707498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.1083122315        2.1415646110       -3.8589751001
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        280 E=    -120.862887276361     steps=   60 RMS= 0.54310E-02 Markov E=    -120.849853570983     t=       17.7
guidesymopt> initial guidesym value for identity orientation=    -20.04460441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06127407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85861258     iterations=    11 aa      1.03767         2.40901       -0.386078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73547943     iterations=     5 aa      1.79996         1.00061        -1.34038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.50896558     iterations=    13 aa    -0.111885        0.584721        0.193467E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96596624     iterations=     9 aa      2.06946       -0.523034        0.547211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89493093     iterations=     8 aa    -0.419950         2.54866        -1.83561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55904085     iterations=    18 aa     -1.50774         1.75474       -0.201456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94072423     iterations=     9 aa     0.902388         1.05240       -0.800629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62532719     iterations=     7 aa      1.80603         1.18077         2.27602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73395319     iterations=    22 aa      2.32068        -1.13495        -1.22033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73395319     iterations=    14 aa    -0.522706       -0.768278        0.335697    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96596624     iterations=    13 aa    -0.463507        -2.31424        -1.20294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62532719     iterations=     7 aa      1.78203        0.167113         1.66652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37928579     iterations=    11 aa     0.942938        0.808416E-01    -1.56779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92500828     iterations=     9 aa      1.65099       -0.230443       -0.379803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81861726     iterations=    12 aa      2.27263        0.327696         2.23850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73395319     iterations=    13 aa     0.159818        -1.05001         1.70814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87931207     iterations=    14 aa     0.557700         2.13697         1.60051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48612150     iterations=    11 aa     -2.19560       -0.376369       -0.780704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55904085     iterations=    14 aa     0.981962         2.49062        -1.14088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73395319     iterations=    16 aa      1.99310         1.02200       -0.349547    
guidesymopt> BEST orientation guidesym value     -20.96596624     for aa      2.069464351       -0.5230340960        0.5472109930     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8628873     RMS=    0.5431012706E-02
guidesymcheck> mean and sd:         0.3698481077        0.2776182987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3884084636        0.3345368083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6351595705        1.8193728937       -3.6035629845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.8040703        -120.7709561    
 Qu        281 E=    -120.804070288684     steps=   71 RMS= 0.69774E-02 Markov E=    -120.862887276361     t=       17.8
guidesymopt> initial guidesym value for identity orientation=    -20.05261479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17019237    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58665665     iterations=     5 aa     -1.09174        -1.31179       -0.930491E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91600071     iterations=     9 aa     -1.66222         1.27730        -1.14970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95787001     iterations=     8 aa      2.09096       -0.467734        0.599318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92195493     iterations=     8 aa     0.233817        -1.12784       -0.377440    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95787001     iterations=    14 aa    -0.503030        0.954323       -0.661244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41444436     iterations=    13 aa     -2.35056        0.813814        -1.27193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88108138     iterations=     7 aa     -1.31076        0.219039       -0.427531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54560718     iterations=    15 aa      1.13068         2.46682        -1.18579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92040210     iterations=     6 aa     0.323449         1.29781       -0.378238E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17019237     iterations=    12 aa     -1.79215         2.48533        0.135965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86670496     iterations=    14 aa     0.209947        -2.80118        0.365151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82390860     iterations=    14 aa    -0.977487E-01   -0.541955         1.95952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17019237     iterations=    21 aa      2.39696         1.88289       -0.108027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41444436     iterations=    13 aa    -0.139977         1.10834         1.50025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54560718     iterations=    14 aa     -2.21836        0.697810        0.354234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72464576     iterations=     7 aa     -1.03171        -2.24421         1.56987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17019237     iterations=    12 aa      3.08021        0.323359       -0.168540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82557129     iterations=    13 aa     0.477881E-02   -0.565980       -0.187278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89030556     iterations=    13 aa      1.03163        0.772699        0.458379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15469333     iterations=    12 aa     0.419729         2.20535        -1.01917    
guidesymopt> BEST orientation guidesym value     -20.95787001     for aa      2.090962332       -0.4677337316        0.5993178217     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8040703     RMS=    0.6977439873E-02
guidesymcheck> mean and sd:         0.3688667009        0.2819699147 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4006523628        0.3561808249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7535536182        1.8678131221       -3.6544988278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        282 E=    -119.873987926987     steps=  111 RMS= 0.65031E-02 Markov E=    -120.804070288684     t=       17.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -120.7775546        -120.7709561    
 Qu        283 E=    -120.777554616819     steps=   71 RMS= 0.77826E-02 Markov E=    -120.804070288684     t=       17.9
guidesymopt> initial guidesym value for identity orientation=    -19.94271697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55380209    
guidesymmin> guidesym and RMS force=      -20.3000689704        0.0009061241 after     50 LBFGS steps
                aa vector UNconverged       2.324654473        -2.110725966         1.283035029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30006897     iterations=    50 aa      2.32465        -2.11073         1.28304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69339923     iterations=     7 aa     -1.50033        -1.65564         1.91640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43919383     iterations=     7 aa    -0.171468         1.12393         1.57836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13164202     iterations=    17 aa      1.46676        0.167244        0.155454    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97717384     iterations=    12 aa    -0.360183         1.05007       -0.924499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43919383     iterations=    12 aa     -1.35214        -1.65062        0.405894E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97717384     iterations=    11 aa     -1.20090       -0.327200         1.76758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43919383     iterations=    10 aa     -2.32860        0.174853        -1.02861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69339923     iterations=    13 aa     -1.69857        -1.16854         1.65897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76945517     iterations=    12 aa      2.10580        -1.05287         1.09741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62059445     iterations=    12 aa      1.15372         1.89528        0.267857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00133088     iterations=    10 aa      1.01410        0.780411        0.707785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13164202     iterations=     7 aa      1.09857        -1.21003        -1.35403    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55380209     iterations=     9 aa     0.617863       -0.571311       -0.145488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62059445     iterations=    13 aa      2.38115       -0.414631       -0.997163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13164202     iterations=    13 aa      1.39816       -0.565992       -0.650665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75013923     iterations=    14 aa    -0.910496        -1.14872       -0.937719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30006913     iterations=     8 aa     -1.93460         1.87719        -1.11322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98858503     iterations=    23 aa      1.96760       -0.630158        -2.61996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62059445     iterations=     9 aa      1.03912         1.96892        0.335086    
guidesymopt> BEST orientation guidesym value     -20.97717384     for aa     -1.200901192       -0.3272001264         1.767583066     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7775546     RMS=    0.7782586018E-02
guidesymcheck> mean and sd:         0.3992865171        0.3654503767 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.6414147333        1.6414147333       -3.6859975633
      39        1.8478546464        1.8478546464       -3.6295378629
guidesymcheck> suggest replacing atom       39 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        284 E=     -120.0096651640 steps=  117 RMS= 0.68622E-02                               t=       18.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        285 E=     -119.5909776163 steps=   66 RMS= 0.67115E-02                               t=       18.0
guidesymcheck> mean and sd:         0.3975077311        0.3653108960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.3276827337        3.9690974670       -3.6039784866
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        286 E=    -119.298879557879     steps=   86 RMS= 0.42400E-02 Markov E=    -120.777554616819     t=       18.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        287 E=    -118.220580482600     steps=   89 RMS= 0.61913E-02 Markov E=    -120.777554616819     t=       18.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        288 E=    -120.776932111681     steps=   58 RMS= 0.74208E-02 Markov E=    -120.777554616819     t=       18.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        289 E=    -118.788511264761     steps=  124 RMS= 0.65508E-02 Markov E=    -120.776932111681     t=       18.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.8353602        -120.8040703    
 Qu        290 E=    -120.835360161168     steps=   55 RMS= 0.77673E-02 Markov E=    -120.776932111681     t=       18.3
guidesymopt> initial guidesym value for identity orientation=    -19.77307185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92832261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73437503     iterations=     8 aa     0.140170        -1.58573       -0.267401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68709288     iterations=     8 aa     0.194113         2.46175        -1.53595    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.00028110     iterations=    14 aa     -1.65584       -0.147018        0.183605    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38081554     iterations=    13 aa     -2.02477         1.11227        0.174150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31673575     iterations=    15 aa     -2.26516       -0.929316E-01   -0.900857    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59623156     iterations=    13 aa     -1.00392        0.394856        0.613300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88657723     iterations=     7 aa     -1.57220       -0.700199        -2.57085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94622122     iterations=    13 aa      1.79609         1.98640       -0.593152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31673575     iterations=    11 aa    -0.471431        -2.13262        0.610169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31673575     iterations=    13 aa      1.19152       -0.672175        -2.38203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94622122     iterations=    13 aa     -2.88858        0.310777        0.864513    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59623156     iterations=    12 aa     -1.11448        0.123959         1.08637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94622122     iterations=    11 aa    -0.539161E-01   -0.589110       -0.340835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63920977     iterations=    11 aa     -1.35811         1.55627         1.76440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31673575     iterations=    13 aa      1.45911        -2.11048         1.39948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38081554     iterations=    18 aa      1.06217         2.47079        -1.15508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61667114     iterations=     8 aa     0.187799        0.284692        -2.02279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92933204     iterations=     8 aa     0.268748       -0.556077        0.128922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73437503     iterations=    11 aa      1.75377        0.953338        -1.96854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88657723     iterations=    12 aa     -2.35029       -0.170531         1.49794    
guidesymopt> BEST orientation guidesym value     -20.59623156     for aa     -1.114481787        0.1239591448         1.086372720     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8353602     RMS=    0.7767267069E-02
guidesymcheck> mean and sd:         0.4185877968        0.3461994979 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5647643664        1.5647643664       -3.7519417762
      39        1.6108279911        1.6108279911       -3.6551513961
guidesymcheck> suggest replacing atom       39 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        291 E=     -119.4388138353 steps=   69 RMS= 0.65968E-02                               t=       18.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        292 E=     -119.3519739175 steps=   67 RMS= 0.68703E-02                               t=       18.4
guidesymcheck> mean and sd:         0.4250495235        0.3350860605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5592002601        1.7204576593       -3.0436277166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        293 E=    -119.816118494075     steps=  103 RMS= 0.68796E-02 Markov E=    -120.835360161168     t=       18.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        294 E=    -119.918868495324     steps=   89 RMS= 0.69313E-02 Markov E=    -120.835360161168     t=       18.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -120.7991046        -120.7775546    
 Qu        295 E=    -120.799104610967     steps=  121 RMS= 0.57755E-02 Markov E=    -120.835360161168     t=       18.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        296 E=    -119.201346160399     steps=  113 RMS= 0.73756E-02 Markov E=    -120.835360161168     t=       18.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        297 E=    -120.018625379308     steps=   99 RMS= 0.67060E-02 Markov E=    -120.835360161168     t=       18.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        298 E=    -119.735210698392     steps=  122 RMS= 0.65992E-02 Markov E=    -120.835360161168     t=       18.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        299 E=    -120.608689820552     steps=   90 RMS= 0.61643E-02 Markov E=    -120.835360161168     t=       18.8
guidesymopt> initial guidesym value for identity orientation=    -19.96923899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70608460    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26586521     iterations=    10 aa     0.146839        0.824455         1.62943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89071673     iterations=     7 aa      1.69544        0.900916        0.334712    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70608460     iterations=    14 aa    -0.550983       -0.725067        0.241191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14387257     iterations=    12 aa     0.806023        -1.17745         1.91244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55514753     iterations=    10 aa     0.937049         1.22025        -2.61836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64142775     iterations=     7 aa    -0.730550        -1.57736        -1.11913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90994492     iterations=    18 aa     0.847349        -1.24390        0.913178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66027038     iterations=    15 aa     -2.66986       -0.749008        0.505302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34015386     iterations=    12 aa     -2.22504       -0.135688       -0.889307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85720602     iterations=    14 aa     -2.21632       -0.333696        -1.66792    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70608460     iterations=    11 aa     -1.00549        0.600727E-02    -1.47374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88544050     iterations=    19 aa      1.56213        0.848964        -1.55965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21367556     iterations=     8 aa     -2.40163       -0.532073        0.887654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55514753     iterations=    21 aa     -1.19077       -0.493748         1.96727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27655921     iterations=    24 aa      1.04520       -0.448276        0.586280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21367556     iterations=    11 aa    -0.367186        -1.04481        -2.26291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14387257     iterations=    11 aa    -0.816140       -0.865345       -0.432063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91413833     iterations=     8 aa      1.47568       -0.337527       -0.417030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35579489     iterations=    14 aa    -0.109770         1.19909         1.23705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86501902     iterations=    19 aa     -1.15815        0.301707        0.114282    
guidesymopt> BEST orientation guidesym value     -20.70608460     for aa     -1.005486850        0.6007268541E-02    -1.473739164     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6086898     RMS=    0.6164261007E-02
guidesymcheck> mean and sd:         0.4310090074        0.3040264138 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4593289861        0.3594234516 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5591105550        2.0832901475       -3.7664986038
       6        1.6201342788        2.0083428211       -3.7513022357
guidesymcheck> suggest replacing atom        6 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        300 E=     -119.9689639542 steps=   59 RMS= 0.54996E-02                               t=       18.9
guidesymcheck> suggest replacing atom       23 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        301 E=     -119.6685343389 steps=   97 RMS= 0.62970E-02                               t=       18.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        302 E=    -119.516360407831     steps=  117 RMS= 0.71635E-02 Markov E=    -120.608689820552     t=       19.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        303 E=    -119.372865050283     steps=  148 RMS= 0.75837E-02 Markov E=    -120.608689820552     t=       19.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        304 E=    -120.620075245033     steps=   62 RMS= 0.60158E-02 Markov E=    -120.608689820552     t=       19.1
guidesymopt> initial guidesym value for identity orientation=    -20.11277695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19112252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01770274     iterations=    13 aa    -0.377121         1.36353        0.561259    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39257489     iterations=     8 aa     -1.69451        -1.72556        0.254800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19864642     iterations=     8 aa      1.26630       -0.727887        -1.66993    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47167667     iterations=    24 aa    -0.546832E-01     1.21944         1.42919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01770274     iterations=    10 aa     -1.55129        0.736966         1.91294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87155064     iterations=     8 aa    -0.495187        0.954188        0.613683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38948748     iterations=     9 aa     -2.25937       -0.374155         1.23638    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83435143     iterations=    13 aa      2.26298        0.436103       -0.648180    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83435143     iterations=    12 aa      1.68517         1.45094       -0.920561E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83435143     iterations=     7 aa    -0.975701       -0.134080        -1.21653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01438827     iterations=     9 aa     0.369087        -1.35174        0.361147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22315407     iterations=    10 aa    -0.588097E-01     2.85936        0.768970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01770274     iterations=     8 aa    -0.255846        -1.73250       -0.115009    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83435143     iterations=    13 aa      2.12715        0.781388       -0.480433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39257489     iterations=    17 aa     -1.35470         2.63092        -1.14480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56597575     iterations=    10 aa     0.189748         1.15684        -1.87285    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83435143     iterations=    13 aa    -0.991922        0.986661        -2.82588    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39257489     iterations=     6 aa     0.376660        0.677564         1.03704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47167667     iterations=    22 aa     -1.49383        -1.38706       -0.777091E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56597575     iterations=    11 aa    -0.136846         1.06936        -1.35837    
guidesymopt> BEST orientation guidesym value     -20.83435143     for aa      1.685167412         1.450944870       -0.9205606315E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6200752     RMS=    0.6015802098E-02
guidesymcheck> mean and sd:         0.4425056670        0.3459609583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4972277642        1.4972277642       -3.1880700343
guidesymcheck> mean and sd:         0.4461085767        0.3842108551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.3130412115        2.9947280903       -3.7130569037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -120.8120837        -120.8040703    
 Qu        305 E=    -120.812083698086     steps=  110 RMS= 0.65203E-02 Markov E=    -120.620075245033     t=       19.2
guidesymopt> initial guidesym value for identity orientation=    -20.01957828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18194130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13734937     iterations=    13 aa      1.45519       -0.565449E-03     1.99865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04705378     iterations=    14 aa     0.674613E-01    0.105427       -0.767860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08731518     iterations=    11 aa     0.502460         1.72009       -0.555489    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85960806     iterations=    12 aa      2.40298        0.726192E-02   -0.846115    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85960806     iterations=    15 aa      2.03485         1.02358       -0.387458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44313424     iterations=    15 aa      1.56947         2.45354         1.55096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44313424     iterations=     9 aa     0.781342        -2.05893       -0.540658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23646508     iterations=     8 aa      2.58599       -0.582743       -0.429373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44313424     iterations=    10 aa      1.30534        -1.71981       -0.214950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27362611     iterations=     7 aa     0.958620        0.716730         2.48254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44313424     iterations=    15 aa     -1.11578       -0.226989         1.69880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23391274     iterations=    17 aa     -1.51210        -1.71672        0.222480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95591883     iterations=    16 aa      2.88513        0.185956         1.43414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46672365     iterations=    14 aa    -0.353594E-01     1.20091         1.25260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79143003     iterations=     9 aa      2.77845        0.569866        0.370910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44313424     iterations=    18 aa     0.228667         1.15110        -1.86394    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85960806     iterations=     8 aa      1.71601         1.45827       -0.134299    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85960806     iterations=    12 aa     0.895773       -0.947080         2.71560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04705378     iterations=    17 aa     -3.10892       -0.891032E-01   -0.185808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27362611     iterations=    18 aa     0.599140       -0.647735       -0.203654    
guidesymopt> BEST orientation guidesym value     -20.85960806     for aa     0.8957730255       -0.9470803973         2.715600538     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8120837     RMS=    0.6520346016E-02
guidesymcheck> mean and sd:         0.4394864096        0.3547704716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5802433337        1.5802433337       -3.2351755241
guidesymcheck> mean and sd:         0.4671063949        0.3859750889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        306 E=    -120.812069055846     steps=   90 RMS= 0.77105E-02 Markov E=    -120.812083698086     t=       19.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        307 E=    -120.595365303677     steps=  131 RMS= 0.71168E-02 Markov E=    -120.812069055846     t=       19.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        308 E=    -119.524978235193     steps=  156 RMS= 0.70150E-02 Markov E=    -120.812069055846     t=       19.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.2419550        -120.8939850    
 Qu        309 E=    -121.241954957872     steps=  115 RMS= 0.76920E-02 Markov E=    -120.812069055846     t=       19.6
guidesymopt> initial guidesym value for identity orientation=    -20.00125453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11468545    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63112014     iterations=    10 aa     0.921364        -2.04033       -0.578697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58807513     iterations=    19 aa      2.02074        -1.83552         1.59840    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63112014     iterations=    14 aa      2.26489        0.768121         1.02218    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63112014     iterations=    12 aa      1.96905       -0.947721        0.205789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34915476     iterations=    14 aa     0.778727       -0.401505        0.429444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07581283     iterations=    12 aa     -2.11961        0.460805         1.19501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11468545     iterations=     9 aa      1.95491        -2.38778        0.190460    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63112014     iterations=    13 aa      1.76976        -1.26928        0.849394E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63112014     iterations=    15 aa    -0.817932        0.511106        0.131062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04575761     iterations=    11 aa     -2.87272        0.779243        0.663338    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63112014     iterations=    14 aa      1.44149        -1.64739       -0.252423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06761998     iterations=     9 aa    -0.130395       -0.497883E-01    -1.55138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11468545     iterations=    12 aa      1.96412        -2.38078        0.190775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34915476     iterations=    14 aa    -0.306247        -1.03642        -2.12844    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63112014     iterations=    11 aa      2.05406       -0.771990        0.306250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19785775     iterations=     8 aa      1.35790       -0.513979        -1.38341    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82754903     iterations=    12 aa    -0.681249       -0.601935       -0.170829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34915476     iterations=    13 aa     0.862742        0.991398         2.83223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62345281     iterations=     9 aa     0.722373       -0.167164       -0.432471    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82754903     iterations=    17 aa     -2.25653         1.80395         1.40498    
guidesymopt> BEST orientation guidesym value     -20.82754903     for aa    -0.6812490040       -0.6019346203       -0.1708294009     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.2419550     RMS=    0.7691995474E-02
guidesymcheck> mean and sd:         0.4664973687        0.3764053247 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4655514548        0.3730847162 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        310 E=    -121.242111518668     steps=   62 RMS= 0.67041E-02 Markov E=    -121.241954957872     t=       19.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -120.8811263        -120.8628873    
 Qu        311 E=    -120.881126280509     steps=   63 RMS= 0.66188E-02 Markov E=    -121.242111518668     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        312 E=    -120.632264572320     steps=   67 RMS= 0.69422E-02 Markov E=    -121.242111518668     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        313 E=    -120.516989986289     steps=   66 RMS= 0.47428E-02 Markov E=    -121.242111518668     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        314 E=    -121.242609884719     steps=   56 RMS= 0.50341E-02 Markov E=    -121.242111518668     t=       19.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        315 E=    -119.774575243752     steps=   71 RMS= 0.65123E-02 Markov E=    -121.242609884719     t=       19.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        316 E=    -119.534686229830     steps=   95 RMS= 0.77641E-02 Markov E=    -121.242609884719     t=       19.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        317 E=    -121.242945345220     steps=   67 RMS= 0.54182E-02 Markov E=    -121.242609884719     t=       19.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        318 E=    -120.365291340264     steps=   97 RMS= 0.74554E-02 Markov E=    -121.242945345220     t=       20.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.9893830        -120.8939850    
 Qu        319 E=    -120.989382959748     steps=   75 RMS= 0.75921E-02 Markov E=    -121.242945345220     t=       20.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        320 E=    -120.320619705735     steps=   66 RMS= 0.72383E-02 Markov E=    -121.242945345220     t=       20.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        321 E=    -121.242179639606     steps=   51 RMS= 0.66803E-02 Markov E=    -121.242945345220     t=       20.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        322 E=    -119.989905996171     steps=   94 RMS= 0.55725E-02 Markov E=    -121.242179639606     t=       20.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        323 E=    -119.890888524496     steps=  108 RMS= 0.77455E-02 Markov E=    -121.242179639606     t=       20.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        324 E=    -118.976309769921     steps=   82 RMS= 0.62039E-02 Markov E=    -121.242179639606     t=       20.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        325 E=    -120.452526288046     steps=   63 RMS= 0.72663E-02 Markov E=    -121.242179639606     t=       20.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        326 E=    -119.968580178507     steps=  108 RMS= 0.67633E-02 Markov E=    -121.242179639606     t=       20.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        327 E=    -119.847735531445     steps=   79 RMS= 0.69566E-02 Markov E=    -121.242179639606     t=       20.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        328 E=    -119.870449820615     steps=   82 RMS= 0.66565E-02 Markov E=    -121.242179639606     t=       20.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        329 E=    -119.529855823158     steps=  112 RMS= 0.66698E-02 Markov E=    -121.242179639606     t=       20.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        330 E=    -121.241921537724     steps=  111 RMS= 0.78482E-02 Markov E=    -121.242179639606     t=       20.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -121.0913156        -120.9893830    
 Qu        331 E=    -121.091315585887     steps=   79 RMS= 0.70838E-02 Markov E=    -121.241921537724     t=       20.6
guidesymopt> initial guidesym value for identity orientation=    -20.20442927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20569023    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71103608     iterations=    16 aa      1.22179        -1.78461       -0.339400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29120430     iterations=    19 aa     -1.47747       -0.149823        0.101455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32406221     iterations=    11 aa     -2.26613       -0.384014         1.23307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29120430     iterations=    12 aa    -0.135356        -2.02000         2.19560    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71103608     iterations=    13 aa     0.622591        -2.14019       -0.695313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29120430     iterations=    11 aa     -1.46490        0.307405       -0.396276    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19908939     iterations=    10 aa     0.841118         1.46436        -1.00315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97546001     iterations=    12 aa      1.23099       -0.853972       -0.814283    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71103608     iterations=    11 aa    -0.958716        -1.13256         2.72118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52078581     iterations=    10 aa     0.189561        -2.25231         1.01635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25685848     iterations=    14 aa    -0.587343         2.27713       -0.679946    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71103608     iterations=     8 aa      2.16262         1.22774         1.26097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88473164     iterations=    14 aa    -0.651516        -1.32045        0.189839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22086322     iterations=    11 aa      1.12110        -1.11172        -2.06734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99132876     iterations=    10 aa     0.480867        0.905598       -0.845540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31159695     iterations=    19 aa     -2.37866       -0.226880         1.13767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19908939     iterations=     7 aa      1.87861        0.759533        -1.91832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79065132     iterations=    12 aa     -2.62115       -0.832543        0.558959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50710782     iterations=    12 aa     -1.97297       -0.876867       -0.581773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29120430     iterations=    13 aa     -1.43036        0.493644       -0.597782    
guidesymopt> BEST orientation guidesym value     -20.71103608     for aa    -0.9587157458        -1.132562351         2.721182886     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0913156     RMS=    0.7083808798E-02
guidesymcheck> mean and sd:         0.4666072408        0.3579592733 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7382281861        1.7382281861       -3.8932960764
guidesymcheck> mean and sd:         0.4410545198        0.3045739719 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        332 E=    -119.670253473829     steps=  116 RMS= 0.76245E-02 Markov E=    -121.091315585887     t=       20.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        333 E=    -120.167300777309     steps=   90 RMS= 0.70818E-02 Markov E=    -121.091315585887     t=       20.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        334 E=    -120.093639034288     steps=   79 RMS= 0.76024E-02 Markov E=    -121.091315585887     t=       20.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        335 E=    -120.526300809527     steps=   66 RMS= 0.73484E-02 Markov E=    -121.091315585887     t=       20.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.0828748        -120.9893830    
 Qu        336 E=    -121.082874771775     steps=   66 RMS= 0.64680E-02 Markov E=    -121.091315585887     t=       20.9
guidesymopt> initial guidesym value for identity orientation=    -20.19373311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25805957    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28819512     iterations=     8 aa      1.48504       -0.903170         1.36162    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32312907     iterations=    11 aa     -1.35445        0.776679       -0.891878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80402509     iterations=    16 aa     0.116064E-01   -0.634752        -1.92866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90195758     iterations=     7 aa     -2.83118       -0.489793       -0.826835    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81222876     iterations=    12 aa      2.28008        0.648098        0.980874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99521855     iterations=    12 aa     -2.63607         1.24305       -0.544932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22382671     iterations=     7 aa      1.51348        0.586815         1.51041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22382671     iterations=     8 aa     0.839644         2.04510        -1.88689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34061464     iterations=     7 aa     0.783565         1.15375         2.90364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32312907     iterations=     6 aa     0.572789        -2.01403        -1.88457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35102842     iterations=    13 aa     0.241155       -0.720852         2.08059    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85751826     iterations=    12 aa      1.08248       -0.919279         2.85446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81222876     iterations=    17 aa    -0.977933       -0.866415         2.43998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32312907     iterations=    11 aa     0.840345         1.73670         1.57920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64678056     iterations=    14 aa    -0.434808        -2.12162        0.718587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64678056     iterations=    17 aa     -1.42085        -1.52189        0.645509E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32312907     iterations=    10 aa     -1.20708         1.08820        -1.22195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40382486     iterations=    19 aa    -0.160511         2.13972       -0.615971    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81222876     iterations=     9 aa    -0.325137        0.970450        -1.12474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40599633     iterations=    14 aa    -0.276455         2.08464       -0.686480    
guidesymopt> BEST orientation guidesym value     -20.85751826     for aa      1.082476407       -0.9192788161         2.854464894     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0828748     RMS=    0.6467951265E-02
guidesymcheck> mean and sd:         0.4436398925        0.3483860315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5900362008        1.5900362008       -3.8186524913
guidesymcheck> mean and sd:         0.4545385223        0.3465357871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5173070907        1.7971492763       -3.0179011258
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        337 E=    -120.589045657128     steps=  126 RMS= 0.58113E-02 Markov E=    -121.082874771775     t=       21.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        338 E=    -120.479259264375     steps=   66 RMS= 0.67736E-02 Markov E=    -121.082874771775     t=       21.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        339 E=    -120.512097054545     steps=   63 RMS= 0.74838E-02 Markov E=    -121.082874771775     t=       21.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        340 E=    -121.082052792166     steps=   79 RMS= 0.76388E-02 Markov E=    -121.082874771775     t=       21.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.2743319        -121.2429453    
 Qu        341 E=    -121.274331945817     steps=   82 RMS= 0.61433E-02 Markov E=    -121.082052792166     t=       21.1
guidesymopt> initial guidesym value for identity orientation=    -19.99592432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19840006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26892885     iterations=     6 aa     -1.28544        -1.19949        -1.43110    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36345327     iterations=    15 aa    -0.181625E-01     2.11748       -0.898333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04607265     iterations=     7 aa    -0.254418         1.55574         2.13078    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39331390     iterations=    16 aa     0.251505        -2.25928         1.06503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29195097     iterations=    18 aa     -2.29160       -0.562120       -0.280779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36345327     iterations=    24 aa      1.25537         1.20186         2.69219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05413193     iterations=    10 aa      1.13820         1.96949        -2.03072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90520115     iterations=    12 aa    -0.836329         1.03051       -0.973573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36345327     iterations=    13 aa    -0.162433        -1.27145        -1.49709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96468610     iterations=    11 aa     0.797884E-01   -0.979812        -1.85007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71274332     iterations=    10 aa    -0.423304       -0.603757        -1.93644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83046153     iterations=     8 aa      2.02305         1.71931       -0.577518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00826652     iterations=     8 aa     -1.20030         1.37107        -1.10280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01259724     iterations=    11 aa     -1.64111         1.44358       -0.360687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26892885     iterations=    13 aa     0.777268         1.47059       -0.926753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26892885     iterations=    11 aa     -1.13268        -1.28863        -1.28758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31981874     iterations=     7 aa     -1.55340        -2.04193        -1.15355    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62969515     iterations=    15 aa    -0.706213        0.658755       -0.243531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06956807     iterations=    14 aa    -0.540523         1.76674        -1.90857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19840006     iterations=    25 aa     -2.81793         1.27827        0.181589    
guidesymopt> BEST orientation guidesym value     -20.62969515     for aa    -0.7062134002        0.6587553588       -0.2435311360     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2743319     RMS=    0.6143259818E-02
guidesymcheck> mean and sd:         0.4919772200        0.3905771610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4752104221        0.3655316445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.3136941        -121.2743319    
 Qu        342 E=    -121.313694137077     steps=   84 RMS= 0.73345E-02 Markov E=    -121.274331945817     t=       21.2
guidesymopt> initial guidesym value for identity orientation=    -20.08797212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89700955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26721810     iterations=    20 aa     0.176082         1.11297         1.12897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10490991     iterations=    10 aa     0.472096        -1.08390        -1.32416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15676121     iterations=    12 aa     0.954233        -1.28615        0.782910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57766997     iterations=    20 aa      1.81430         1.27744       -0.308142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12493124     iterations=    10 aa     0.502852         2.46008        -1.11286    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89700955     iterations=    10 aa    -0.962338        -2.41292        -1.29726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57766997     iterations=    14 aa      1.13567         1.89127        0.155925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06406030     iterations=     9 aa    -0.764104         1.16159         1.18533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22705909     iterations=    10 aa     -1.87347        -1.44145        0.120723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06356873     iterations=    12 aa      1.48183        -1.27904       -0.960384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94196186     iterations=    13 aa     -1.60187        0.673898       -0.411238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06406030     iterations=     9 aa     0.801778        -1.74289        0.754854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26721810     iterations=    10 aa    -0.938131         1.16903         2.54259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94008938     iterations=     7 aa      1.81874        0.630001        -1.09747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12493124     iterations=     7 aa     -2.21146        -1.26855         1.16585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88104675     iterations=    11 aa      2.81586        0.588008       -0.847693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94008938     iterations=     9 aa     -1.31612       -0.619346        -1.12313    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89700955     iterations=     6 aa     0.693402E-01     1.11527        -1.80945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06356873     iterations=    11 aa      1.55967         1.15339        0.889380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10490991     iterations=     7 aa     0.284576E-01    -1.32839        -1.99325    
guidesymopt> BEST orientation guidesym value     -20.89700955     for aa      2.196962505         1.168879768         1.163420514     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3136941     RMS=    0.7334489973E-02
guidesymcheck> mean and sd:         0.4259259238        0.3258457301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4227421456        1.4227421456       -3.4856648008
guidesymcheck> mean and sd:         0.4369889265        0.3420642348 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        343 E=    -118.797869297397     steps=  120 RMS= 0.79080E-02 Markov E=    -121.313694137077     t=       21.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        344 E=    -120.223379092625     steps=   92 RMS= 0.71780E-02 Markov E=    -121.313694137077     t=       21.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        345 E=    -119.340828478398     steps=   74 RMS= 0.77777E-02 Markov E=    -121.313694137077     t=       21.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        346 E=    -121.314103386841     steps=   99 RMS= 0.52650E-02 Markov E=    -121.313694137077     t=       21.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.0104260        -120.9893830    
 Qu        347 E=    -121.010425991474     steps=   68 RMS= 0.68704E-02 Markov E=    -121.314103386841     t=       21.5
guidesymopt> initial guidesym value for identity orientation=    -20.26301658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39601362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74127655     iterations=    10 aa     0.690904        -1.05470         2.45686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39601362     iterations=     9 aa     0.141443       -0.484501E-01     2.47911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39601362     iterations=     9 aa    -0.587136E-01   -0.103725        -1.02807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89899709     iterations=    27 aa     0.755593E-01    0.518310        -2.21915    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74127655     iterations=    12 aa     0.243598         2.30165        0.723196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60325808     iterations=    19 aa      1.32517        0.799474         2.35856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39191126     iterations=    16 aa     -1.15407        -2.71053         1.50494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39191126     iterations=    12 aa    -0.704979         2.17612       -0.741045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43800632     iterations=    14 aa     -1.23036        0.475719       -0.640439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39601362     iterations=    14 aa      3.03992        0.667235       -0.173449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39191126     iterations=    13 aa    -0.164149         2.37375       -0.981546    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83377030     iterations=    21 aa     0.991826        0.446332       -0.869103    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89541046     iterations=    18 aa     0.808212         1.18052        -2.77472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39601362     iterations=     9 aa     0.102703       -0.813550E-01     1.80048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39601362     iterations=     9 aa     0.167182         3.02313       -0.945883E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83377030     iterations=    10 aa     -1.21440        0.982892         2.69897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39601362     iterations=    21 aa     -2.60094         1.64439        0.148462    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89541046     iterations=    10 aa    -0.969844        0.158687        0.827807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77830146     iterations=    11 aa     -1.84663         2.02798        -1.15124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47810387     iterations=    11 aa     0.621120E-01     1.60491       -0.276208    
guidesymopt> BEST orientation guidesym value     -20.89541046     for aa    -0.9698440197        0.1586872044        0.8278071013     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0104260     RMS=    0.6870407431E-02
guidesymcheck> mean and sd:         0.4625125376        0.3783769454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8543408777        1.8543408777       -3.8695937578
guidesymcheck> mean and sd:         0.4417698280        0.3555187735 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5332092938        2.4029578087       -3.4426136303
      60        1.6034888984        2.6077896625       -3.5115320164
guidesymcheck> suggest replacing atom       60 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        348 E=     -120.3270710813 steps=   67 RMS= 0.76564E-02                               t=       21.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        349 E=     -120.1775161452 steps=   77 RMS= 0.76498E-02                               t=       21.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        350 E=    -120.757256664259     steps=   96 RMS= 0.59660E-02 Markov E=    -121.010425991474     t=       21.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        351 E=    -119.684695065464     steps=  100 RMS= 0.66916E-02 Markov E=    -121.010425991474     t=       21.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        352 E=    -119.396013448049     steps=  121 RMS= 0.66536E-02 Markov E=    -121.010425991474     t=       21.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -120.9731885        -120.8939850    
 Qu        353 E=    -120.973188461436     steps=   64 RMS= 0.59209E-02 Markov E=    -121.010425991474     t=       21.9
guidesymopt> initial guidesym value for identity orientation=    -20.24749532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39044496    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79598772     iterations=     8 aa      1.26316       -0.444678        -2.20894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46845000     iterations=    18 aa     0.389722        -1.49753        0.167992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77862111     iterations=    13 aa    -0.237114E-01     2.35414        0.853154    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79598772     iterations=    17 aa      1.16465        0.745054E-01    -1.51854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77862111     iterations=    13 aa    -0.991695       -0.126579        -1.20329    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79598772     iterations=    15 aa     0.757807        -2.20723         1.12342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56898435     iterations=     9 aa    -0.413688        0.691901       -0.374915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39044496     iterations=     8 aa    -0.336956E-01   -0.116234       -0.404141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77862111     iterations=    13 aa    -0.113657       -0.998728         1.24962    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79598772     iterations=    15 aa      1.26596       -0.628939        -2.40984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42807273     iterations=    18 aa    -0.337723E-01    -2.52213        -1.91088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41351185     iterations=    15 aa      2.36437        0.888264       -0.353134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56898435     iterations=    18 aa      2.40489       -0.397394        0.640892    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94291008     iterations=    10 aa    -0.935402        0.263010        0.614640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46845000     iterations=    11 aa    -0.576624        -1.49576       -0.812393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42807273     iterations=     9 aa     -1.22217       -0.516668        0.672945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39044496     iterations=    10 aa    -0.972051E-01   -0.894948E-01    -1.49171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39044496     iterations=    14 aa     -3.10648       -0.628591        0.183307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79598772     iterations=     7 aa     -2.09964         1.79811        -1.58724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42807273     iterations=    17 aa      1.53842         1.18965        0.894949    
guidesymopt> BEST orientation guidesym value     -20.94291008     for aa    -0.9354016750        0.2630103302        0.6146401667     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9731885     RMS=    0.5920888227E-02
guidesymcheck> mean and sd:         0.4477681650        0.3706578860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8183612845        1.8183612845       -3.8527241052
guidesymcheck> mean and sd:         0.4298065088        0.3491094539 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4863380240        2.3901376720       -3.4463396127
      60        1.5636854493        2.5524524215       -3.5594169523
guidesymcheck> suggest replacing atom       60 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        354 E=     -120.3438470755 steps=   77 RMS= 0.67200E-02                               t=       21.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        355 E=     -120.0260399777 steps=   82 RMS= 0.67385E-02                               t=       22.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        356 E=    -119.428418351437     steps=  124 RMS= 0.74749E-02 Markov E=    -120.973188461436     t=       22.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        357 E=    -120.973681004005     steps=   57 RMS= 0.45246E-02 Markov E=    -120.973188461436     t=       22.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        358 E=    -120.971953057701     steps=   98 RMS= 0.77171E-02 Markov E=    -120.973681004005     t=       22.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        359 E=    -120.429805138141     steps=  126 RMS= 0.58610E-02 Markov E=    -120.971953057701     t=       22.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        360 E=    -119.435878418790     steps=  174 RMS= 0.73355E-02 Markov E=    -120.971953057701     t=       22.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.0532231        -121.0104260    
 Qu        361 E=    -121.053223100219     steps=   74 RMS= 0.62721E-02 Markov E=    -120.971953057701     t=       22.4
guidesymopt> initial guidesym value for identity orientation=    -20.09949391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20273382    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38091475     iterations=    10 aa     -2.29183        0.851914       -0.680642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01913125     iterations=    17 aa     -2.62214        0.230534        -1.16579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71781507     iterations=    11 aa    -0.573018        -1.98047        0.491233    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75944655     iterations=    12 aa    -0.997425       -0.310550         1.71384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67814823     iterations=    12 aa     0.235581        -1.00906         1.48264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67814823     iterations=    34 aa     -2.78393         1.07538         1.47262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47178657     iterations=    17 aa     -1.84863        0.793972        0.578610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33157801     iterations=    13 aa     0.365466         1.23090       -0.216981    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48426816     iterations=     9 aa    -0.170806        0.865333       -0.641910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41820407     iterations=    12 aa     0.857980       -0.470209        -1.97498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71781507     iterations=    10 aa     -2.00784       -0.639568       -0.730070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67814823     iterations=     9 aa      1.58903         1.54800       -0.246019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41820407     iterations=     8 aa     0.498918        0.666657        0.704084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38110916     iterations=    12 aa     0.639181       -0.878459       -0.783078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67814823     iterations=    11 aa      2.17436        0.765327       -0.708707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46010399     iterations=    13 aa      1.79315       -0.380773       -0.375826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21637669     iterations=     6 aa     0.549112E-01   -0.119136         1.11728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43215823     iterations=    16 aa      1.98867         2.21996         1.10042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98791218     iterations=    11 aa    -0.210340        0.632574         1.73997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67814823     iterations=    11 aa      2.44412       -0.396565E-01    -1.04413    
guidesymopt> BEST orientation guidesym value     -20.75944655     for aa    -0.9974249527       -0.3105504688         1.713839914     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0532231     RMS=    0.6272120742E-02
guidesymcheck> mean and sd:         0.4911603247        0.4149993409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.0559479278        2.0559479278       -3.5706182830
guidesymcheck> mean and sd:         0.4581376121        0.3664055105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7938107082        2.9171588893       -3.6203358496
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        362 E=    -119.200731047157     steps=  179 RMS= 0.76721E-02 Markov E=    -121.053223100219     t=       22.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        363 E=    -121.055522617416     steps=   94 RMS= 0.42175E-02 Markov E=    -121.053223100219     t=       22.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.3354975        -121.3141034    
 Qu        364 E=    -121.335497508434     steps=  116 RMS= 0.67223E-02 Markov E=    -121.055522617416     t=       22.6
guidesymopt> initial guidesym value for identity orientation=    -20.16039703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30622743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44805381     iterations=    15 aa     0.491688         2.40131        -1.42617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38777198     iterations=     9 aa      1.58163        0.536532        -1.99157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30622743     iterations=     7 aa    -0.101563         3.00421        0.324629E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30622743     iterations=     7 aa    -0.260819         2.99580        0.432492E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30622743     iterations=    10 aa     0.952054E-02   -0.137722        0.385525    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75138137     iterations=     8 aa     0.897278        0.616362       -0.378893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67828929     iterations=     8 aa     0.172481E-01     1.02113        -1.75148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25506431     iterations=     6 aa     0.772455E-01    0.103486         1.98411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50583791     iterations=    14 aa     -1.26248        0.870863E-01   -0.146723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71304197     iterations=     8 aa     0.898126         1.93230        0.217581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09260184     iterations=    12 aa     -1.49331       -0.540125        -1.33376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68904532     iterations=    10 aa    -0.891379        -1.29213        -2.30624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97613304     iterations=    10 aa      1.45224        0.113233E-01    0.148154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38777198     iterations=     6 aa     -1.02240         1.04914         1.32469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68904532     iterations=    10 aa      1.24389       -0.182778         1.17290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56773976     iterations=    18 aa    -0.398467        0.536409       -0.371964    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75138137     iterations=    11 aa    -0.953713        -1.84693        0.346924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93757532     iterations=    20 aa     -2.78846        0.251510E-01   -0.850984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68904532     iterations=    13 aa     -1.96256        0.544625        0.702602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24483310     iterations=     8 aa    -0.552794E-01   -0.454353        -3.01620    
guidesymopt> BEST orientation guidesym value     -20.75138137     for aa     0.8972779829        0.6163616804       -0.3788933170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3354975     RMS=    0.6722327455E-02
guidesymcheck> mean and sd:         0.4679936820        0.3220060189 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4560607149        0.3210183912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8207532237        2.1927522070       -3.8947545454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.1473870        -121.0913156    
 Qu        365 E=    -121.147386979807     steps=   98 RMS= 0.73278E-02 Markov E=    -121.335497508434     t=       22.7
guidesymopt> initial guidesym value for identity orientation=    -20.07176876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14306531    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53251509     iterations=    17 aa    -0.484637        -1.18269        -1.83565    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65709638     iterations=    15 aa      2.03267         1.04797       -0.664221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26536891     iterations=    15 aa     -1.97193        -1.01681        0.435666E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26536891     iterations=    13 aa     0.629059        0.709082        0.756904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26536891     iterations=    11 aa    -0.584982        -2.32686        0.925957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19592110     iterations=     9 aa    -0.988607        -2.77859       -0.101802    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74474516     iterations=    12 aa     0.429422         1.04402        0.729611    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74474516     iterations=     8 aa     -2.18707        0.955943        -1.35658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19716458     iterations=    12 aa    -0.429819         1.64299        -2.06305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22715006     iterations=    11 aa      1.32891         3.00258       -0.386845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19716458     iterations=    10 aa     0.159749         1.97157        -2.51385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49851209     iterations=     7 aa    -0.696215        0.410949        0.663693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19716458     iterations=    13 aa     -1.15151        0.785751       -0.933142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41088274     iterations=    14 aa    -0.145107        -1.51308        -1.91721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65709638     iterations=    20 aa    -0.493117E-01   -0.966088        0.802227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15124554     iterations=    10 aa     -1.15352       -0.885444       -0.502929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94260524     iterations=    13 aa      1.18025       -0.797643         1.96566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94260524     iterations=     6 aa    -0.339247         1.97402        0.430748    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19716458     iterations=    11 aa      1.80708        0.134771        0.169067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41088274     iterations=    14 aa     -1.83330        -1.22025         1.42369    
guidesymopt> BEST orientation guidesym value     -20.74474516     for aa     -2.187071515        0.9559427124        -1.356578152     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1473870     RMS=    0.7327757612E-02
guidesymcheck> mean and sd:         0.4591864997        0.3984602332 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.7481360422        1.7481360422       -3.4676031739
      58        1.7721155103        1.7721155103       -3.3542996601
       5        1.8704627972        1.8704627972       -3.8322966849
guidesymcheck> suggest replacing atom        5 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        366 E=     -119.9902084429 steps=   59 RMS= 0.63640E-02                               t=       22.8
guidesymcheck> suggest replacing atom       23 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        367 E=     -119.4815183613 steps=   78 RMS= 0.76232E-02                               t=       22.8
guidesymcheck> mean and sd:         0.4586381996        0.3464723513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        368 E=    -119.012136285031     steps=   97 RMS= 0.79780E-02 Markov E=    -121.147386979807     t=       22.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        369 E=    -119.537396901888     steps=   80 RMS= 0.65885E-02 Markov E=    -121.147386979807     t=       22.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.1392737        -121.0913156    
 Qu        370 E=    -121.139273729373     steps=   63 RMS= 0.70646E-02 Markov E=    -121.147386979807     t=       22.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.08831329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48701629    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48701629     iterations=    10 aa     0.659177        -2.27664       -0.394560    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58087257     iterations=    23 aa     -2.08288        -1.06319         1.53939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39650723     iterations=    13 aa    -0.998197E-01     2.41054        0.799055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30613406     iterations=     9 aa    -0.624739         1.73932        0.128572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39108033     iterations=    15 aa      1.24031       -0.243910        0.631415    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58087257     iterations=     9 aa      1.37535        0.749325         2.18334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19027267     iterations=    10 aa     0.300237       -0.716936E-01    -1.23817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18216884     iterations=     8 aa     -1.88851        0.845311E-02   -0.612499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20779579     iterations=     9 aa      1.66747        -1.05932         1.31898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19027267     iterations=    19 aa     -2.73565       -0.811946       -0.417906E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77869727     iterations=    12 aa    -0.128952         1.24765         1.60966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64999939     iterations=    12 aa    -0.660811       -0.678913       -0.530540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48701629     iterations=    12 aa    -0.823513        0.233705         1.15237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30613406     iterations=    16 aa     0.709921         1.80378       -0.861337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64999939     iterations=    17 aa      2.50665       -0.132014        -1.15084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17048767     iterations=     7 aa      2.91193       -0.932417        0.303081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93805155     iterations=     9 aa     0.117674        -2.89614        -1.63509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16463885     iterations=    10 aa     -1.19902       -0.765607         1.07505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16463885     iterations=    17 aa      1.16209        -1.60795        -1.20246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28064151     iterations=    10 aa     0.679382        -1.14493        -2.62238    
guidesymopt> BEST orientation guidesym value     -20.77869727     for aa    -0.1289520287         1.247650346         1.609660824     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1392737     RMS=    0.7064551106E-02
guidesymcheck> mean and sd:         0.4584077439        0.3640277881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5772590686        1.5772590686       -3.6536442078
guidesymcheck> mean and sd:         0.4531942328        0.4010864787 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.7046611958        2.8020838818       -3.4623216785
      58        1.7115990208        2.0297106703       -3.3636471242
       5        1.8555479798        1.8865267404       -3.8290324935
guidesymcheck> suggest replacing atom        5 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        371 E=     -119.9502998815 steps=   69 RMS= 0.76856E-02                               t=       23.0
guidesymcheck> suggest replacing atom       23 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        372 E=     -119.2717118848 steps=   60 RMS= 0.63161E-02                               t=       23.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        373 E=    -119.184878598735     steps=   90 RMS= 0.78517E-02 Markov E=    -121.139273729373     t=       23.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -121.1049152        -121.0913156    
 Qu        374 E=    -121.104915168885     steps=  142 RMS= 0.44684E-02 Markov E=    -121.139273729373     t=       23.2
guidesymopt> initial guidesym value for identity orientation=    -19.93473471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45170545    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57642896     iterations=     9 aa    -0.504018        -2.24832        0.743044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34780446     iterations=    12 aa      2.56302        0.610467        0.899622    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05511426     iterations=    11 aa     -1.48845       -0.262126        -1.21668    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15654198     iterations=    12 aa     0.334333         2.32826         1.95674    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57642896     iterations=    12 aa     -1.47743        -1.63530        0.189717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29660018     iterations=    11 aa    -0.764004       -0.751115        0.410900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49988926     iterations=    14 aa      1.01410       -0.676712        0.391136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45170545     iterations=    14 aa      1.36208         2.62345         1.52177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06427224     iterations=    11 aa    -0.878131         1.24917        0.914852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20965258     iterations=    19 aa     0.633808        -2.90488        0.494699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49988926     iterations=    17 aa     -1.76495        0.856110        0.478567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45170545     iterations=    19 aa    -0.839801        -2.39384        -1.25603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20965258     iterations=    13 aa     0.226800        0.277844        0.594551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86176595     iterations=     9 aa      1.88395       -0.142397       -0.447991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29660018     iterations=     8 aa      1.83706        -1.68163        -1.40705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39034277     iterations=    13 aa     -1.11460        0.996946        -2.77041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05642103     iterations=    14 aa    -0.517558       -0.392565       -0.720026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22794574     iterations=    14 aa    -0.273898        -1.97961         1.41688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34780446     iterations=    15 aa    -0.322853        0.684588       -0.577343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20965258     iterations=    13 aa     0.432285E-01    0.400292         1.73454    
guidesymopt> BEST orientation guidesym value     -20.57642896     for aa    -0.5040184899        -2.248324072        0.7430442565     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1049152     RMS=    0.4468384707E-02
guidesymcheck> mean and sd:         0.4607586646        0.3192749151 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4775369290        0.3324146962 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        375 E=    -121.039796112865     steps=  124 RMS= 0.74522E-02 Markov E=    -121.104915168885     t=       23.3
guidesymopt> initial guidesym value for identity orientation=    -19.90608574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47011355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06008483     iterations=     8 aa      1.39280        0.558314        -2.75329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30254569     iterations=    16 aa    -0.603074        0.770088        -2.90830    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11076191     iterations=    10 aa     -1.29026         2.69516       -0.262322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95047927     iterations=     9 aa      2.24276        0.692743E-01    -1.61952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10346275     iterations=     8 aa      2.09728        0.332315E-02     2.27580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15747327     iterations=    17 aa     0.305970E-01    0.374085         1.96500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94568709     iterations=    10 aa     0.884619       -0.125713       -0.486584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30448040     iterations=     9 aa     -1.31123       -0.740046         2.28127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12776247     iterations=    11 aa     -1.08970        0.476942E-01    -1.02527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28170687     iterations=    10 aa      2.49183        -1.69242       -0.957249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28678920     iterations=    12 aa    -0.760949E-01    0.754562        -1.22881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14827103     iterations=    12 aa     0.348510         1.28805       -0.115437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42487597     iterations=     9 aa      1.74096         1.38047       -0.448981    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.47011355     iterations=    17 aa     0.411094        -1.16363       -0.755110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19406724     iterations=    13 aa     0.246254        -2.14721         2.61716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26096030     iterations=    11 aa      2.45890       -0.554016       -0.871596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28170687     iterations=    12 aa    -0.675594       -0.128869        -1.57742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32173215     iterations=     7 aa    -0.981305        -1.54249        0.871385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19406724     iterations=    10 aa    -0.167910         1.85128        -2.25913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95047927     iterations=     9 aa     -1.73576        0.181685        -2.26428    
guidesymopt> BEST orientation guidesym value     -20.47011355     for aa     0.4110941728        -1.163633507       -0.7551099791     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0397961     RMS=    0.7452188694E-02
guidesymcheck> mean and sd:         0.5148183372        0.3639921597 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4883729136        0.3432669535 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.5837435448        3.1327949780       -3.6352859422
      44        1.7012759628        2.6739903571       -3.7435490090
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        376 E=     -120.4138733591 steps=  106 RMS= 0.59869E-02                               t=       23.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.3574487        -121.3354975    
guidesymcheck> suggest Qu        377 E=     -121.3574487451 steps=   91 RMS= 0.68169E-02                               t=       23.4
guidesymcheck> new minimum improves the energy from     -121.0397961     to     -121.3574487    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        378 E=    -120.243315320500     steps=   70 RMS= 0.70643E-02 Markov E=    -121.357448745087     t=       23.4
guidesymopt> initial guidesym value for identity orientation=    -20.04643958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10196979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98995311     iterations=    11 aa      1.13148         1.71586         1.38537    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50684926     iterations=     8 aa     0.353989        0.664303       -0.172519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40708574     iterations=     9 aa      1.12968        -2.16185       -0.272382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07761808     iterations=    10 aa      2.00331        -1.16180         1.47304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40708574     iterations=    14 aa     0.642399        0.812438        -2.72809    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75885515     iterations=    14 aa     -2.36823        0.462667       -0.886012    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75885515     iterations=     9 aa     -1.82296        -1.30749       -0.542937E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75885515     iterations=    24 aa    -0.979236E-01    -2.40797        0.879158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40708574     iterations=    10 aa    -0.812778       -0.613425E-01     1.64413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10761267     iterations=     6 aa     -2.34940        0.574129E-01     1.59256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50684926     iterations=    10 aa     0.508284        0.571524       -0.624129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04585334     iterations=    11 aa     0.331824       -0.996685        0.920518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15721895     iterations=    18 aa    -0.460658        -1.13830        0.685280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50684926     iterations=     9 aa    -0.700549        0.660119         2.28563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75922814     iterations=    18 aa     0.925345         2.41018       -0.319257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16844653     iterations=    15 aa     0.502462        -1.05784        -1.32212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50684926     iterations=     9 aa    -0.227983        0.778413         1.29868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15687247     iterations=    16 aa      2.07501        0.281706        -2.22166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15687247     iterations=    10 aa      2.37746        0.494300         2.26504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40708574     iterations=    11 aa     0.418389        0.838025        -2.35442    
guidesymopt> BEST orientation guidesym value     -20.75885515     for aa    -0.9792358481E-01    -2.407972994        0.8791584142     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3574487     RMS=    0.7064307488E-02
guidesymcheck> mean and sd:         0.4676668382        0.3619710548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5078315295        0.4105098318 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        379 E=    -120.549112917600     steps=   90 RMS= 0.55980E-02 Markov E=    -121.357448745087     t=       23.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        380 E=    -120.797009028692     steps=  131 RMS= 0.69407E-02 Markov E=    -121.357448745087     t=       23.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.3261540        -121.3141034    
 Qu        381 E=    -121.326153957294     steps=   98 RMS= 0.71398E-02 Markov E=    -121.357448745087     t=       23.7
guidesymopt> initial guidesym value for identity orientation=    -19.95905528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70787430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98406044     iterations=     7 aa    -0.393308E-01   -0.838039E-01     1.42808    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91521706     iterations=    14 aa     -1.96266        -1.07417       -0.191864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88910893     iterations=    11 aa      1.99551       -0.408187        -2.11832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10358887     iterations=    15 aa    -0.568936        -1.21797        0.458343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62484505     iterations=    14 aa    -0.626372       -0.740007       -0.397711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70787430     iterations=    13 aa      1.33229        0.691778         2.18356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00217624     iterations=     7 aa      2.44001        0.424373         1.55011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04154983     iterations=    11 aa      3.06071       -0.964461E-01    0.611414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12820193     iterations=    10 aa     0.102464         1.92507       -0.347878    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28341805     iterations=    10 aa     0.418064        -1.10514        -1.33949    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45426086     iterations=     9 aa      1.32385        -1.91466       -0.332408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36637239     iterations=    11 aa      2.79063         1.73832       -0.424921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45426086     iterations=    17 aa     -1.14646        -2.47564        -1.18805    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91521706     iterations=     9 aa     0.944084       -0.842798        -2.54798    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91521706     iterations=    12 aa     0.426859        0.834081        0.781694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70787430     iterations=    14 aa     -2.15789       -0.193032         1.10312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30740845     iterations=     9 aa      1.01222        -1.41156        -2.07950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62484505     iterations=    12 aa      2.11748        0.871151       -0.764707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09871631     iterations=     7 aa     -1.32272       -0.486972        0.721057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36637239     iterations=     9 aa     -1.59591         2.38534       -0.239488    
guidesymopt> BEST orientation guidesym value     -20.91521706     for aa     0.4268592188        0.8340805893        0.7816938347     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3261540     RMS=    0.7139791969E-02
guidesymcheck> mean and sd:         0.4951938300        0.4063308737 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4917944036        0.4129345930 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        382 E=    -120.349282889072     steps=  164 RMS= 0.72056E-02 Markov E=    -121.326153957294     t=       23.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        383 E=    -120.330530498746     steps=  193 RMS= 0.57805E-02 Markov E=    -121.326153957294     t=       23.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        384 E=    -120.644522702697     steps=  137 RMS= 0.66339E-02 Markov E=    -121.326153957294     t=       24.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        385 E=    -120.580759942405     steps=  111 RMS= 0.78505E-02 Markov E=    -121.326153957294     t=       24.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        386 E=    -119.056907909673     steps=  100 RMS= 0.67604E-02 Markov E=    -121.326153957294     t=       24.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        387 E=    -120.135004139343     steps=  158 RMS= 0.72791E-02 Markov E=    -121.326153957294     t=       24.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        388 E=    -121.356898284077     steps=   70 RMS= 0.72536E-02 Markov E=    -121.326153957294     t=       24.2
guidesymopt> initial guidesym value for identity orientation=    -19.93716112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83504390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30420842     iterations=     7 aa     -1.39653         1.49048        -1.67973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48267540     iterations=    18 aa    -0.123446         2.23819        0.625909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43189826     iterations=     9 aa     -2.04516        -2.12578       -0.956885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95969696     iterations=     7 aa     -1.34644       -0.210433        0.287562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58752303     iterations=    11 aa     -1.16597        -1.24748        -2.60296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87128579     iterations=    12 aa     -1.26728        0.293157         1.61635    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83504390     iterations=    10 aa      1.02377       -0.597591        -2.21048    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83504390     iterations=    11 aa     -2.32898        0.698186        -1.01341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25030452     iterations=    22 aa    -0.317798         2.93578       -0.398718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48267540     iterations=    18 aa     0.816103       -0.930464         2.20479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25030452     iterations=     8 aa     -2.09839        -2.15179        0.448059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38808016     iterations=    15 aa    -0.928155       -0.358034         1.92106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48267540     iterations=     9 aa    -0.290702       -0.932911        0.368763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48267540     iterations=    13 aa     -1.25049        0.322444        -2.37123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22696556     iterations=     6 aa      1.79830       -0.689319         1.64607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17719779     iterations=     7 aa     -1.49350       -0.232738        -1.89758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30544570     iterations=     8 aa    -0.872717         1.96915       -0.869178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87744303     iterations=    12 aa    -0.736936         1.01079         1.37642    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83504390     iterations=    19 aa     -1.41527        -1.70824        0.213297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17719779     iterations=     7 aa     0.585087        -1.21959         1.26721    
guidesymopt> BEST orientation guidesym value     -20.83504390     for aa     -2.328981433        0.6981858073        -1.013413865     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3568983     RMS=    0.7253559995E-02
guidesymcheck> mean and sd:         0.4755202382        0.3890057555 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4801948532        0.3872967053 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.3087985        -121.2743319    
 Qu        389 E=    -121.308798478400     steps=   81 RMS= 0.68836E-02 Markov E=    -121.356898284077     t=       24.3
guidesymopt> initial guidesym value for identity orientation=    -19.85641017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61053674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29532008     iterations=    12 aa     0.385776         1.63505         1.63254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23959119     iterations=     7 aa      1.50898        0.986481        -1.68155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29532008     iterations=     5 aa    -0.472921        -1.88585         1.45092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24570836     iterations=     9 aa     -1.75587        -1.95325        -1.59737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85027535     iterations=    17 aa      1.72428       -0.340286         1.19100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24570836     iterations=    16 aa    -0.981579        0.520219        0.555709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27193135     iterations=    15 aa     0.259039         2.40106        -1.33557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37088715     iterations=    17 aa      2.23409        0.609752       -0.877745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99158537     iterations=    11 aa     -2.70832        -1.02480        0.387400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29357678     iterations=    12 aa    -0.395729        0.858625       -0.881781    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25950460     iterations=     8 aa      1.21712        -2.09583         1.18113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27193135     iterations=    15 aa      1.13037        0.347684         1.40491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99037930     iterations=    14 aa      3.09582         1.45099        0.482843E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86620097     iterations=    15 aa    -0.265877        0.233977        0.710715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99519589     iterations=    12 aa      1.44117         1.62178        0.314157    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61053674     iterations=     9 aa    -0.779054         3.11013        -1.44825    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.61053674     iterations=    15 aa     0.517394        0.781780        0.569635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38162641     iterations=     9 aa      1.68319         1.95279        -1.71480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23959119     iterations=    10 aa     -1.82543        0.455911         1.85625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27193135     iterations=    21 aa     -1.83860        0.945345        0.154634E-01
guidesymopt> BEST orientation guidesym value     -20.61053674     for aa     -2.208831332         1.296946962        -1.192765192     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3087985     RMS=    0.6883582313E-02
guidesymcheck> mean and sd:         0.4780146752        0.3644293641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7165173875        1.7165173875       -3.6629497643
guidesymcheck> mean and sd:         0.4928441698        0.3789264786 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        390 E=    -119.995620243962     steps=   86 RMS= 0.57734E-02 Markov E=    -121.308798478400     t=       24.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -121.1971103        -121.1473870    
 Qu        391 E=    -121.197110251429     steps=   92 RMS= 0.65558E-02 Markov E=    -121.308798478400     t=       24.4
guidesymopt> initial guidesym value for identity orientation=    -19.83550838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30333087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99539023     iterations=     7 aa     -1.74866       -0.124034E-01   -0.443363    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33287721     iterations=    23 aa     0.139231        -1.29719       -0.191100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22061724     iterations=     8 aa    -0.521599         1.47505        0.280176    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33206580     iterations=    11 aa      1.00031        -1.01885        -2.66859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22061724     iterations=    13 aa     0.401015         1.54413       -0.653547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22061724     iterations=    11 aa      1.15984         1.29634        -1.37167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88806852     iterations=     9 aa     0.258039       -0.213481       -0.266954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71716405     iterations=    11 aa     -1.73594       -0.252279        -1.16828    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33206580     iterations=    24 aa    -0.385287        -2.23738        0.770888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30333087     iterations=    10 aa     0.427691        -2.10652       -0.731976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71853147     iterations=    11 aa      1.83375        0.649615        0.190929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00359212     iterations=    11 aa      2.51392       -0.189853        0.694558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00359212     iterations=    22 aa      2.57645        0.538271        0.900946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95998360     iterations=    11 aa    -0.638967E-01    0.235779         1.35052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71672705     iterations=    14 aa     -1.66727       -0.357258         1.14429    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.33206580     iterations=    13 aa    -0.338144        -2.25216        0.793291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22061724     iterations=     8 aa     -1.67579        0.669645         1.56589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71672705     iterations=     7 aa    -0.872199E-01     1.80651        -1.49700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18974392     iterations=     9 aa      1.33044         1.72354       -0.210927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17952771     iterations=    16 aa    -0.424849       -0.877567        0.452386    
guidesymopt> BEST orientation guidesym value     -20.33287721     for aa     0.1392314732        -1.297192371       -0.1911000893     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1971103     RMS=    0.6555808861E-02
guidesymcheck> mean and sd:         0.5651474688        0.5563547253 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.0898917984        3.0898917984       -3.9893899291
guidesymcheck> mean and sd:         0.6310143617        0.6585171269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        3.4783543177        6.5682461161       -3.9893899291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        392 E=    -120.527314273854     steps=  120 RMS= 0.78388E-02 Markov E=    -121.197110251429     t=       24.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        393 E=    -120.827542445148     steps=   96 RMS= 0.73694E-02 Markov E=    -121.197110251429     t=       24.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.1849216        -121.1473870    
 Qu        394 E=    -121.184921609333     steps=   70 RMS= 0.60326E-02 Markov E=    -121.197110251429     t=       24.6
guidesymopt> initial guidesym value for identity orientation=    -19.74262743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04529013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81575961     iterations=    12 aa     0.743561        -1.96125        -1.60039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91644333     iterations=    13 aa     -2.93154       -0.469499E-01   -0.428799    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.05268975     iterations=     9 aa     0.237211       -0.858456         2.17851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78762938     iterations=     9 aa      1.32191        0.419880        -1.87909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91644333     iterations=     9 aa    -0.124682        0.366119         1.71338    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.05268975     iterations=    10 aa    -0.786899        0.768042E-01    -1.50460    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73533698     iterations=     7 aa    -0.428230        -2.60797         1.24501    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.25461564     iterations=    10 aa    -0.642569E-01    -1.15590        -1.53602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98715860     iterations=     8 aa     0.916259        0.263274E-02    -2.23298    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.25461564     iterations=    15 aa     -2.25765       -0.900709         1.26113    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.25461564     iterations=     7 aa    -0.701095        -1.18369        -2.35486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09362318     iterations=    13 aa     -1.06217        0.449182        0.910525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86986925     iterations=    14 aa      2.56082        -1.80239        0.193003    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44240928     iterations=    13 aa      1.17486       -0.598950        -2.07130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25461564     iterations=    31 aa      1.09163         1.08198         2.70733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03711823     iterations=    14 aa    -0.838851         1.18081        -2.68123    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.44240928     iterations=    11 aa      1.04814        0.298922       -0.759721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81775338     iterations=    17 aa    -0.753265       -0.430392E-02     1.78131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66359998     iterations=    16 aa      1.29862       -0.380546       -0.415222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73821017     iterations=    15 aa    -0.451179         2.86403        0.569585    
guidesymopt> BEST orientation guidesym value     -20.44240928     for aa      1.174860018       -0.5989504021        -2.071304827     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1849216     RMS=    0.6032619556E-02
guidesymcheck> mean and sd:         0.4788994261        0.3911465761 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.6927273418        2.6927273418       -3.6747132059
guidesymcheck> mean and sd:         0.4993502146        0.3880776158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8214891594        4.5142165012       -3.6747132059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        395 E=    -120.288820516653     steps=   82 RMS= 0.56882E-02 Markov E=    -121.184921609333     t=       24.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        396 E=    -119.928545136767     steps=  119 RMS= 0.67539E-02 Markov E=    -121.184921609333     t=       24.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        397 E=    -118.780113087968     steps=   74 RMS= 0.63413E-02 Markov E=    -121.184921609333     t=       24.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.3959983        -121.3574487    
 Qu        398 E=    -121.395998258650     steps=   88 RMS= 0.76433E-02 Markov E=    -121.184921609333     t=       24.9
guidesymopt> initial guidesym value for identity orientation=    -19.84957460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13196847    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48400485     iterations=    10 aa     0.726802         2.11486        -1.21799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01956627     iterations=     9 aa      1.10280        0.857026        -1.15939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64350519     iterations=     8 aa    -0.160940       -0.177221       -0.325079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11144794     iterations=    15 aa      1.30613       -0.560389        -1.32163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48434887     iterations=    13 aa     -1.25116        -1.67732        0.265576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11144794     iterations=     9 aa     0.544216        -2.30897         1.77983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16483820     iterations=     8 aa      1.39681         1.42348        -1.24434    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48400485     iterations=    12 aa    -0.489013        -1.26646        -1.80759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33872577     iterations=    12 aa    -0.962902       -0.256822        -1.04373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34916445     iterations=     9 aa    -0.347646       -0.864966        0.854406    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48400485     iterations=    21 aa      2.03873         1.65571        -1.69911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17814251     iterations=     9 aa      1.61362        0.789310        0.819618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36688281     iterations=    15 aa    -0.666070        -2.30748       -0.885559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88900698     iterations=    11 aa     0.622734        0.424298E-01     1.36334    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48400485     iterations=    21 aa     -2.08265        0.376862        0.905135    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.48400485     iterations=    14 aa      1.26625         1.36400         2.84305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13196847     iterations=     9 aa     -2.37548        -1.73228        0.156748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16483820     iterations=    17 aa      1.44698       -0.622500         1.70701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13196847     iterations=    10 aa     0.702402E-01   -0.328540        -2.97590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13210413     iterations=    14 aa     0.667620         1.55872       -0.722735    
guidesymopt> BEST orientation guidesym value     -20.48434887     for aa     -1.251156320        -1.677324489        0.2655764626     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3959983     RMS=    0.7643325573E-02
guidesymcheck> mean and sd:         0.4855159280        0.3618820690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6709297557        1.6709297557       -3.7475938725
guidesymcheck> mean and sd:         0.4799096759        0.4031121211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.4739058779        3.3881885112       -4.1190237918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        399 E=    -120.115358616506     steps=   78 RMS= 0.76677E-02 Markov E=    -121.395998258650     t=       25.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        400 E=    -119.046822887511     steps=   79 RMS= 0.74751E-02 Markov E=    -121.395998258650     t=       25.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        401 E=    -119.890115411941     steps=   89 RMS= 0.50171E-02 Markov E=    -121.395998258650     t=       25.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        402 E=    -119.900051669552     steps=   75 RMS= 0.51071E-02 Markov E=    -121.395998258650     t=       25.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        403 E=    -120.967337242624     steps=   69 RMS= 0.69063E-02 Markov E=    -121.395998258650     t=       25.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        404 E=    -120.589016597986     steps=   97 RMS= 0.73904E-02 Markov E=    -121.395998258650     t=       25.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        405 E=    -118.781537493126     steps=  101 RMS= 0.77513E-02 Markov E=    -121.395998258650     t=       25.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        406 E=    -120.398875527054     steps=   91 RMS= 0.67071E-02 Markov E=    -121.395998258650     t=       25.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        407 E=    -120.555198556506     steps=   68 RMS= 0.76475E-02 Markov E=    -121.395998258650     t=       25.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        408 E=    -120.356725333105     steps=  178 RMS= 0.74179E-02 Markov E=    -121.395998258650     t=       25.5
guidesymopt> initial guidesym value for identity orientation=    -20.56993578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24285491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45013797     iterations=     9 aa     -1.05252        -1.27943        0.621656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08045398     iterations=    13 aa     0.921618E-01    -1.17692        -1.32111    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60929693     iterations=    12 aa     -2.43729         1.90115        0.382939E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87826503     iterations=    13 aa     0.312322        0.795588        -2.21919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90346860     iterations=     8 aa     -1.01080        0.896223        -2.78918    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24285491     iterations=     9 aa    -0.967073        0.101311        0.975536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08045398     iterations=    17 aa    -0.751730         1.96580       -0.554661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45013797     iterations=    14 aa      1.29279        -1.46072        -1.98754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01851193     iterations=     8 aa     0.733973       -0.961842         2.00602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84481926     iterations=    16 aa     -2.06998         1.35520        -1.53619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60160632     iterations=     9 aa    -0.528479        -1.15697        0.299349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90346860     iterations=    10 aa      2.06513        0.951197       -0.418726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84481926     iterations=    17 aa     -2.10027         1.24521        -1.49979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84481926     iterations=     9 aa     -1.76606       -0.991740       -0.336504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84481926     iterations=     9 aa     0.948879        0.629191       -0.339464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61429348     iterations=     7 aa     -2.35622       -0.745152        -1.73817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87826503     iterations=    10 aa      1.30134        -2.10250       -0.204725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72528718     iterations=    10 aa      1.00537        0.435094E-02   -0.572258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81763093     iterations=     8 aa     -1.87920        0.807012         1.14354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86901088     iterations=     9 aa     -1.89443        0.560432        0.792475    
guidesymopt> BEST orientation guidesym value     -21.24285491     for aa     0.2189936106         1.124246375        -2.064435615     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3567253     RMS=    0.7417937575E-02
guidesymcheck> mean and sd:         0.4638965599        0.3883767827 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.4068281258        2.4068281258       -3.4853254718
guidesymcheck> mean and sd:         0.4433293416        0.3290250899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5513694736        1.6963512037       -2.7003824346
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        409 E=    -120.370878217821     steps=  135 RMS= 0.74046E-02 Markov E=    -120.356725333105     t=       25.6
guidesymopt> initial guidesym value for identity orientation=    -20.50010400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85011964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56415817     iterations=    11 aa      1.35064        0.400239         1.99650    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34868004     iterations=     7 aa     0.496264         1.09239         1.60434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51077336     iterations=     9 aa      1.17414        -1.20497         2.28390    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02644559     iterations=    12 aa     0.789882       -0.972485         2.59773    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02644559     iterations=    15 aa    -0.590171E-01   -0.958120         1.27119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25465420     iterations=    13 aa      2.18283       -0.993679         1.45122    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02644559     iterations=    13 aa     0.884056         2.09899        0.369996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42202677     iterations=     6 aa     -1.12643         1.08490         2.59228    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02644559     iterations=     7 aa    -0.157314       -0.926055         1.07437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31054315     iterations=     6 aa     0.779741         1.52942       -0.584843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25009209     iterations=     9 aa    -0.177278        -1.42413         2.53664    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02644559     iterations=    14 aa     -1.00789        0.569512E-01    -1.63171    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08456501     iterations=    15 aa    -0.426638        -2.47505        -1.11628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02644559     iterations=     6 aa    -0.612408       -0.646900       -0.226677E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41422691     iterations=    11 aa    -0.400508         1.34294         1.86401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17151076     iterations=     9 aa      1.07309        -1.26557        0.313190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02644559     iterations=    15 aa    -0.452123       -0.775274        0.406435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48282920     iterations=    11 aa     0.905217       -0.172247        -1.66778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61366703     iterations=    10 aa     -1.99003         2.29241        0.779869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02644559     iterations=    14 aa    -0.368596         2.40577        0.908604    
guidesymopt> BEST orientation guidesym value     -21.08456501     for aa    -0.4266379279        -2.475047769        -1.116276712     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3708782     RMS=    0.7404600474E-02
guidesymcheck> mean and sd:         0.4873292135        0.4417481356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.4093600368        2.4093600368       -2.7976958961
guidesymcheck> mean and sd:         0.4819002042        0.3981721169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.1787749577        2.2996447862       -3.2995093984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        410 E=    -119.670241163065     steps=   79 RMS= 0.62509E-02 Markov E=    -120.370878217821     t=       25.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        411 E=    -119.461718330603     steps=  121 RMS= 0.75323E-02 Markov E=    -120.370878217821     t=       25.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        412 E=    -120.368385123838     steps=   68 RMS= 0.74478E-02 Markov E=    -120.370878217821     t=       25.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        413 E=    -120.253511253345     steps=  124 RMS= 0.71338E-02 Markov E=    -120.368385123838     t=       25.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        414 E=    -119.077534378891     steps=   95 RMS= 0.78947E-02 Markov E=    -120.368385123838     t=       25.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        415 E=    -119.601514686112     steps=  135 RMS= 0.78082E-02 Markov E=    -120.368385123838     t=       25.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        416 E=    -120.368844908338     steps=   68 RMS= 0.73458E-02 Markov E=    -120.368385123838     t=       26.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        417 E=    -119.731580579798     steps=  114 RMS= 0.64547E-02 Markov E=    -120.368844908338     t=       26.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        418 E=    -119.460446069882     steps=   99 RMS= 0.60321E-02 Markov E=    -120.368844908338     t=       26.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        419 E=    -119.191122382184     steps=   98 RMS= 0.62771E-02 Markov E=    -120.368844908338     t=       26.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        420 E=    -120.071750909423     steps=  179 RMS= 0.60753E-02 Markov E=    -120.368844908338     t=       26.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        421 E=    -120.092821076499     steps=  108 RMS= 0.63072E-02 Markov E=    -120.368844908338     t=       26.3
guidesymopt> initial guidesym value for identity orientation=    -20.06552229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34050946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34050946     iterations=    13 aa      3.15009        0.921398       -0.902549E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11681498     iterations=     6 aa     0.250150        -2.70478        0.291482    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68483382     iterations=    10 aa     -1.13010       -0.537494         1.88778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53495187     iterations=    14 aa     -1.19927        0.714640        -2.49446    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72841433     iterations=    14 aa      1.30037        0.116598         1.67248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34050946     iterations=    14 aa     0.625326E-01    0.201154         2.70168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60730848     iterations=    11 aa    -0.546095        0.740941        0.115839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39859762     iterations=    11 aa    -0.331797       -0.123325         2.38697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68483382     iterations=    11 aa      1.53978        -1.42461       -0.159576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15671750     iterations=     8 aa    -0.592670E-01     1.74555         2.22490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18858009     iterations=    13 aa     0.885310        -2.01582        -2.13594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60730848     iterations=    13 aa      1.03176        0.823123        -2.65091    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72841433     iterations=    21 aa      1.70245         1.88385        -1.60306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22038544     iterations=    12 aa     -1.72788       -0.451980        -2.54141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27658063     iterations=    17 aa     -1.44734        0.474848       -0.282128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43276591     iterations=    13 aa      1.69997        -1.12836         1.06669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27658063     iterations=    12 aa      1.62410        0.257769        0.457453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27658063     iterations=    10 aa    -0.652760         1.64906        -1.62701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34050946     iterations=     6 aa     0.151252       -0.151770E-01   -0.301371E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39387321     iterations=     9 aa      1.12704        0.314168       -0.810387    
guidesymopt> BEST orientation guidesym value     -20.72841433     for aa      1.300372623        0.1165975772         1.672476056     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0928211     RMS=    0.6307243559E-02
guidesymcheck> mean and sd:         0.4757887162        0.3737195536 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.7436006375        1.7436006375       -3.7671216455
      53        1.7701501985        1.7701501985       -3.4116973106
guidesymcheck> suggest replacing atom       53 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        422 E=     -119.3182084941 steps=   92 RMS= 0.64722E-02                               t=       26.4
guidesymcheck> suggest replacing atom       27 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        423 E=     -119.1676347987 steps=   65 RMS= 0.69640E-02                               t=       26.5
guidesymcheck> mean and sd:         0.4936722673        0.3818379722 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        424 E=    -119.782365682560     steps=  255 RMS= 0.55899E-02 Markov E=    -120.092821076499     t=       26.6
guidesymopt> initial guidesym value for identity orientation=    -19.70264776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25410749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26735014     iterations=    12 aa     0.112190        -2.46098        0.969215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10586464     iterations=     6 aa    -0.347774        -2.40298       -0.645686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05867128     iterations=    17 aa    -0.819344        -1.10441       -0.697496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80285703     iterations=    10 aa      1.10549        -1.49514        0.493930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09806764     iterations=    11 aa    -0.546291        0.901882         2.92844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95097932     iterations=    12 aa     -1.58011        -1.04882        -1.54476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90458947     iterations=     7 aa     0.494526       -0.940513        -1.88399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99290464     iterations=     7 aa    -0.370396        0.405071        -1.97295    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35104180     iterations=    11 aa     -1.17660        0.531993        -2.24654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26735014     iterations=    11 aa     0.218865        0.937163         1.28592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14016000     iterations=    20 aa    -0.966277E-01   -0.215056        -1.63990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14016000     iterations=    35 aa      1.79095         2.43429       -0.274040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80285703     iterations=     8 aa     -2.08841        -1.03962        -1.76496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09806764     iterations=    17 aa     -2.41170         1.09532       -0.795366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90458947     iterations=    10 aa     -2.13262        0.751876       -0.294765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88152568     iterations=    11 aa     -2.57633        0.947634       -0.996121E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.35104180     iterations=    15 aa    -0.624912       -0.781995        0.119462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03541495     iterations=    12 aa    -0.581127        -1.88069         1.21442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04145364     iterations=    12 aa     -2.62781        -1.85338        0.862504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97742348     iterations=    13 aa     -1.44565        0.573401       -0.668820    
guidesymopt> BEST orientation guidesym value     -20.35104180     for aa    -0.6249116691       -0.7819949014        0.1194616037     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7823657     RMS=    0.5589868904E-02
guidesymcheck> mean and sd:         0.5033083325        0.3416928427 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5698778448        1.5698778448       -3.6741256794
guidesymcheck> mean and sd:         0.5000255302        0.3373064811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        425 E=    -119.816096147930     steps=  230 RMS= 0.68860E-02 Markov E=    -119.782365682560     t=       26.8
guidesymopt> initial guidesym value for identity orientation=    -20.23938836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88916805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49159825     iterations=    14 aa      1.00750       -0.377190        0.797140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19991287     iterations=    13 aa      1.81995       -0.416311         1.77723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26895383     iterations=    12 aa      1.26503         2.23637        0.499927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47013031     iterations=    12 aa     0.946422        -2.35114        0.869254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63410167     iterations=    13 aa     0.333167        -2.34680       -0.595867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91632053     iterations=    11 aa    -0.145356        -1.90674        -1.10589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48253679     iterations=    14 aa     -2.04035        -1.51306         1.31901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36655234     iterations=    24 aa    -0.600625       -0.960927        -2.66350    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88916805     iterations=    14 aa     -1.76935         1.99906         1.46906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37836613     iterations=     9 aa    -0.107380        -1.98593        0.670102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20186403     iterations=    16 aa      1.56766        -2.33172       -0.257477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37836613     iterations=    24 aa      1.25832        0.372146        -1.25030    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88916805     iterations=    10 aa    -0.458087       -0.914622        0.518759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13102942     iterations=    10 aa     -2.54984        0.239924       -0.355950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15327047     iterations=     7 aa      1.60183       -0.859486        -1.63803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17107957     iterations=     9 aa    -0.458515       -0.968081E-01   -0.443550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18915017     iterations=    10 aa     -1.63621       -0.827703        -1.72878    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12916374     iterations=     8 aa    -0.553080         1.20940        0.150326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13476901     iterations=    18 aa    -0.137329        -1.22215       -0.980807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00912195     iterations=     7 aa      1.13308       -0.518771       -0.415658    
guidesymopt> BEST orientation guidesym value     -20.88916805     for aa     -1.099480981       -0.8342660640E-01    -1.354219449     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8160961     RMS=    0.6885994810E-02
guidesymcheck> mean and sd:         0.4560159719        0.3792253348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6278506436        1.6278506436       -3.3239227852
guidesymcheck> mean and sd:         0.4346687055        0.3431538089 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        426 E=    -119.100486372967     steps=   68 RMS= 0.68984E-02 Markov E=    -119.816096147930     t=       26.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        427 E=    -119.671576288078     steps=  187 RMS= 0.49012E-02 Markov E=    -119.816096147930     t=       27.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        428 E=    -119.292662169990     steps=   82 RMS= 0.65431E-02 Markov E=    -119.816096147930     t=       27.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        429 E=    -119.308155226571     steps=  112 RMS= 0.52387E-02 Markov E=    -119.816096147930     t=       27.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        430 E=    -119.979559783562     steps=  101 RMS= 0.70004E-02 Markov E=    -119.816096147930     t=       27.1
guidesymopt> initial guidesym value for identity orientation=    -20.17516663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51944101    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51944101     iterations=    12 aa     -2.32629       -0.849466         1.01987    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85180750     iterations=    11 aa     -1.18681        0.332731        -1.94795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48022533     iterations=    20 aa    -0.268024        0.823977       -0.793703    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85180750     iterations=     6 aa     0.113979E-01    -1.11994         1.38890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36712351     iterations=     6 aa      2.18349       -0.323597        0.389012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20024417     iterations=     8 aa    -0.315181        0.198161       -0.251224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31286105     iterations=     8 aa     0.439861E-01   -0.134306        -1.93692    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85180750     iterations=     9 aa      2.19354        0.346106       -0.759329    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85180750     iterations=    13 aa     0.775611         2.01093        0.458231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09633835     iterations=    20 aa    -0.903140         1.20552        0.730178    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85180750     iterations=     8 aa    -0.662010         2.28459         1.14848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53050091     iterations=    20 aa     -2.40203       -0.538354       -0.777944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25302885     iterations=    16 aa     -1.05968         1.14410         2.17311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19021031     iterations=    17 aa      1.03133        -1.28486        -2.08534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53050091     iterations=    23 aa     0.642942        0.537976       -0.626554    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85180750     iterations=    12 aa     0.232152        -1.15678         1.72050    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85180750     iterations=    11 aa      2.30717       -0.244175        -1.03270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51944101     iterations=    11 aa     0.118141       -0.988908        -1.45437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51944101     iterations=    11 aa    -0.573856         2.26486       -0.690847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01006691     iterations=    10 aa     0.254170        0.865133         1.98055    
guidesymopt> BEST orientation guidesym value     -20.85180750     for aa      2.193542795        0.3461064382       -0.7593286514     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9795598     RMS=    0.7000365418E-02
guidesymcheck> mean and sd:         0.4372588069        0.3563947486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5892821836        1.5892821836       -3.2640475768
guidesymcheck> mean and sd:         0.4264397241        0.3391475911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5705604510        3.1598426346       -3.2640475768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        431 E=    -118.859932750860     steps=  144 RMS= 0.71581E-02 Markov E=    -119.979559783562     t=       27.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        432 E=    -119.922665547308     steps=   73 RMS= 0.52994E-02 Markov E=    -119.979559783562     t=       27.3
guidesymopt> initial guidesym value for identity orientation=    -20.14391207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18165468    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11202887     iterations=    15 aa    -0.656424        0.410605       -0.297697    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21358687     iterations=    13 aa      2.15878        0.241852        -2.40853    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04709547     iterations=     6 aa     -1.68260        -1.29741       -0.775557    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46102225     iterations=    14 aa    -0.473622        -2.34252        -1.19877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09269364     iterations=    17 aa    -0.142343E-01    0.260402        0.715506    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49318557     iterations=    16 aa     0.832854       -0.496420        0.436600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26800462     iterations=    10 aa     0.937379        0.103832         1.27642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36870816     iterations=    10 aa      1.36162        -1.41029        0.487713E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10393854     iterations=     9 aa     -1.81443        0.159420        -2.29827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21358687     iterations=     8 aa     -1.37340        0.855205         1.33142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01274890     iterations=    11 aa     -2.06019       -0.838321        0.653201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17972322     iterations=     9 aa    -0.124623        -1.70932         2.13409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32758605     iterations=     8 aa    -0.623804        -2.34458        0.741062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18165468     iterations=     8 aa    -0.750359E-01   -0.834137E-01    -1.72280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21358687     iterations=     9 aa     0.696899        -1.53911        0.368873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23371088     iterations=     8 aa      1.56166       -0.716581        -1.03949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00932824     iterations=     7 aa     -1.72915         1.29780        -1.07422    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69494477     iterations=    12 aa    -0.667838       -0.804725        0.748766E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49318557     iterations=    13 aa     0.999384       -0.182763         1.09007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49318557     iterations=    12 aa    -0.702145        -1.10007        -2.45027    
guidesymopt> BEST orientation guidesym value     -20.69494477     for aa    -0.6678384434       -0.8047254748        0.7487659129E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9226655     RMS=    0.5299352051E-02
guidesymcheck> mean and sd:         0.4679676567        0.3914073796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.5590402192        2.5590402192       -2.7469600264
guidesymcheck> mean and sd:         0.4549265533        0.3238491621 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        433 E=    -119.346143473054     steps=  129 RMS= 0.59134E-02 Markov E=    -119.922665547308     t=       27.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        434 E=    -118.345622530750     steps=   90 RMS= 0.78295E-02 Markov E=    -119.922665547308     t=       27.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        435 E=    -120.298982151724     steps=   94 RMS= 0.72526E-02 Markov E=    -119.922665547308     t=       27.5
guidesymopt> initial guidesym value for identity orientation=    -20.25150216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33535725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63031685     iterations=     8 aa      1.42674         1.47748        0.348476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20414930     iterations=     8 aa     0.621499       -0.973797       -0.796544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31895138     iterations=     9 aa    -0.501629        -1.05802         2.78819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29659862     iterations=     7 aa    -0.346839E-01    -2.44868         1.64417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50001624     iterations=    10 aa      1.21974         1.12081        0.201172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50301980     iterations=    17 aa      2.35729       -0.288644        0.728106    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93269256     iterations=    18 aa     0.474837         2.05627        0.564843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80623960     iterations=    10 aa     -1.05018         2.06920       -0.270007    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93269256     iterations=    19 aa     0.391572         2.08323        0.613674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80623960     iterations=     9 aa     0.468739       -0.695931       -0.266867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07300166     iterations=     8 aa     0.984559         2.08105       -0.276486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50301980     iterations=     8 aa      2.37177       -0.231224        0.751337    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93269256     iterations=    12 aa      1.51046         1.40781       -0.162023    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93269256     iterations=    22 aa     -1.22164         2.09552         1.36516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45698962     iterations=    20 aa    -0.412776         1.15013        -1.37441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13534849     iterations=    20 aa    -0.768023E-01   -0.447577        0.481789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37849476     iterations=     6 aa    -0.355690       -0.122502       -0.205274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80623960     iterations=    16 aa     -2.35844        0.437798        0.647419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29900313     iterations=     8 aa     0.385060E-01    -3.23027       -0.250712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12008534     iterations=     8 aa    -0.857224E-01    -1.72536        0.499701    
guidesymopt> BEST orientation guidesym value     -20.93269256     for aa     0.4748368324         2.056271588        0.5648425983     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2989822     RMS=    0.7252613653E-02
guidesymcheck> mean and sd:         0.4348540712        0.3566383331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6202930007        1.6202930007       -3.5679573013
guidesymcheck> mean and sd:         0.4296317960        0.3405906719 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.5638856568        1.9107228969       -3.1405831524
      44        1.5701409489        3.1904339496       -3.5679573013
guidesymcheck> suggest replacing atom       44 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        436 E=     -119.0297747619 steps=   49 RMS= 0.73893E-02                               t=       27.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        437 E=     -119.3383641055 steps=   95 RMS= 0.73433E-02                               t=       27.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        438 E=    -118.973599593036     steps=  128 RMS= 0.69967E-02 Markov E=    -120.298982151724     t=       27.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        439 E=    -119.806739536700     steps=  136 RMS= 0.79157E-02 Markov E=    -120.298982151724     t=       27.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        440 E=    -119.392529554551     steps=   74 RMS= 0.72349E-02 Markov E=    -120.298982151724     t=       27.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        441 E=    -120.600421682611     steps=   77 RMS= 0.71258E-02 Markov E=    -120.298982151724     t=       27.9
guidesymopt> initial guidesym value for identity orientation=    -20.01934130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66116980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63032164     iterations=    13 aa     -1.15785       -0.294019E-01   -0.929915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51990517     iterations=    10 aa     -2.32027       -0.775928        0.694036E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51321979     iterations=     9 aa      1.29385         2.11587       -0.757398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50514459     iterations=    22 aa     0.283989        -2.26906        -1.18768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23068487     iterations=     8 aa     -1.50849        0.552454       -0.216356    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66116980     iterations=    13 aa    -0.123846       -0.993476        -1.32800    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93118759     iterations=    13 aa     -1.18532         2.12248         1.31778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18943403     iterations=     6 aa      1.03048        0.782697        -1.44223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17552674     iterations=    13 aa     -1.15212         1.21422         2.28642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48473934     iterations=    17 aa     -1.36833         1.43388        -2.08106    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93118759     iterations=    18 aa    -0.974168         1.78540        -3.22254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18549168     iterations=    13 aa      1.68058        0.879006        -1.25133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09019009     iterations=    13 aa      1.76095        0.569678         2.12093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70170777     iterations=     9 aa    -0.154864        -2.36336        0.769124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25021025     iterations=    10 aa     0.162473E-01   -0.173882        -1.95935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39978339     iterations=    13 aa     0.203772       -0.498575         3.00946    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93118759     iterations=    13 aa     0.778317         1.95676        0.366489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49244314     iterations=    15 aa    -0.250304         1.11843        -1.64001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50514459     iterations=    18 aa     0.363978         1.44784        -2.38829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14902096     iterations=     7 aa     0.636974        -1.72632         1.06373    
guidesymopt> BEST orientation guidesym value     -20.93118759     for aa     -1.185322363         2.122481414         1.317777918     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6004217     RMS=    0.7125825805E-02
guidesymcheck> mean and sd:         0.4413092730        0.3900573462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7950534624        1.7950534624       -3.5081396346
guidesymcheck> mean and sd:         0.4355466246        0.3860959361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9160686888        2.7356278866       -3.0480186236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        442 E=    -119.872808037319     steps=   94 RMS= 0.79307E-02 Markov E=    -120.600421682611     t=       27.9
guidesymopt> initial guidesym value for identity orientation=    -19.85620250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65525949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57141699     iterations=    18 aa     -2.57865         1.07660        -1.16578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30494278     iterations=    12 aa     0.614073        -1.97326       -0.723308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16055062     iterations=     5 aa      1.00226        -1.87552        0.650401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18273072     iterations=    12 aa     -1.48491         1.01359       -0.777398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36204504     iterations=     8 aa      1.19770         1.28166        -1.44676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98018789     iterations=     8 aa     -2.19475         1.81501        0.300884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57141699     iterations=    19 aa    -0.371656        0.848994         1.79390    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65525949     iterations=    12 aa    -0.248158       -0.966965        -1.45738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57724336     iterations=    10 aa    -0.586629         1.07272         2.40893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63458233     iterations=    13 aa     -2.14231         1.14239        0.865871E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16055062     iterations=    17 aa     0.590171        -2.00005        0.406472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57724336     iterations=    12 aa     0.931548        0.211854       -0.968620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16055062     iterations=    13 aa     -1.11995        -1.80134       -0.624572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18273072     iterations=    21 aa      1.00870         1.25520         1.55104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04484205     iterations=     7 aa     0.850508E-01    0.228455         2.85096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45363917     iterations=    10 aa     0.521489        -1.15586         1.98589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14091396     iterations=     7 aa    -0.539784        0.616872       -0.216763E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32420800     iterations=    15 aa    -0.301395       -0.239704        0.512645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53075210     iterations=     7 aa     -1.26314        -1.82533       -0.291847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38099783     iterations=     9 aa     -1.51462        0.374791E-01    -1.67930    
guidesymopt> BEST orientation guidesym value     -20.65525949     for aa    -0.5041391951E-01   -0.9538545550        -1.093480942     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8728080     RMS=    0.7930665752E-02
guidesymcheck> mean and sd:         0.4972291033        0.3806238649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7959630908        1.7959630908       -2.4525041180
guidesymcheck> mean and sd:         0.4563055216        0.2985668659 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        443 E=    -120.234500793804     steps=   63 RMS= 0.69204E-02 Markov E=    -119.872808037319     t=       28.0
guidesymopt> initial guidesym value for identity orientation=    -20.03369348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86060240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19017200     iterations=     9 aa    -0.772957        0.299707E-01    0.676295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26938186     iterations=    10 aa    -0.728012        -2.55914        0.823151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14269629     iterations=    12 aa     -2.78627        0.536887       -0.658519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18194263     iterations=     8 aa      1.10059        -1.65376        -1.17541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24008927     iterations=    10 aa    -0.386050E-01     3.14534        0.301860    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37880564     iterations=    15 aa     -1.80997       -0.891398        -1.90012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30904577     iterations=     7 aa      1.50173        0.249894        0.570027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23434018     iterations=     9 aa     -1.43113        0.110154        0.756306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55985315     iterations=    14 aa      2.12012        -1.65534         1.16550    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18360680     iterations=     9 aa      1.59519        0.139592        0.316867E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19017200     iterations=    10 aa    -0.646318        0.402064       -0.308517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11772839     iterations=     7 aa    -0.137281         1.29224        0.247722    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86060240     iterations=    18 aa     0.764193        0.141993         1.29491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43247789     iterations=    13 aa      1.84699         1.05890       -0.828052E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36899504     iterations=    20 aa     -1.50371        -1.67010        0.142133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40474904     iterations=     6 aa      1.74929       -0.988260        0.362229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50935125     iterations=     7 aa    -0.920163       -0.897280       -0.383118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18360680     iterations=     8 aa     0.599547         1.85125         1.75292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18502766     iterations=    11 aa     -1.24024        0.259190       -0.503210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26647627     iterations=    10 aa      3.12301        -1.10925       -0.197319E-01
guidesymopt> BEST orientation guidesym value     -20.86060240     for aa     0.7439590554        0.4167243368         1.910605254     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2345008     RMS=    0.6920352232E-02
guidesymcheck> mean and sd:         0.4620995234        0.4219271117 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      44        1.7297835766        1.7297835766       -3.6443983385
      54        1.7453881260        1.7453881260       -3.4742354473
      32        2.0415280478        2.0415280478       -3.6981558416
guidesymcheck> suggest replacing atom       32 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        444 E=     -119.9971847814 steps=   57 RMS= 0.51779E-02                               t=       28.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        445 E=     -120.2038517547 steps=   65 RMS= 0.44763E-02                               t=       28.1
guidesymcheck> mean and sd:         0.4624981602        0.4010780989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8650348528        3.9065629006       -3.4996782732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        446 E=    -120.141045324006     steps=   75 RMS= 0.74258E-02 Markov E=    -120.234500793804     t=       28.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        447 E=    -120.073267472144     steps=  110 RMS= 0.52087E-02 Markov E=    -120.234500793804     t=       28.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        448 E=    -118.982624809091     steps=   93 RMS= 0.66697E-02 Markov E=    -120.234500793804     t=       28.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        449 E=    -119.521949972353     steps=  124 RMS= 0.74577E-02 Markov E=    -120.234500793804     t=       28.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        450 E=    -119.880546767820     steps=  104 RMS= 0.56277E-02 Markov E=    -120.234500793804     t=       28.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        451 E=    -119.918814516108     steps=  131 RMS= 0.74971E-02 Markov E=    -120.234500793804     t=       28.5
guidesymopt> initial guidesym value for identity orientation=    -20.18813048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49566004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97747458     iterations=    11 aa     -1.66078        -1.31915        -2.04675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30297598     iterations=    11 aa      2.52788        0.225013         1.58312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33407378     iterations=    19 aa      2.49130        0.192902       -0.706273    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81631983     iterations=    12 aa     -1.02829       -0.623215         2.58905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47982774     iterations=    11 aa     -1.12051         1.39596        -1.03841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49566004     iterations=    13 aa    -0.448591         2.18220       -0.318046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47982774     iterations=     8 aa     -1.59172        0.540593       -0.202405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49079638     iterations=    12 aa      1.70540         1.08194       -0.343965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31571363     iterations=    13 aa     0.163270         1.01873        0.808717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40497640     iterations=     8 aa    -0.765451         1.05506         2.98315    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81631983     iterations=     8 aa      2.38942         1.26567         1.21138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42302910     iterations=    11 aa     -1.95923        -1.55534         1.36588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42302910     iterations=    13 aa     -1.82269        -1.83101         1.45137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05763752     iterations=     8 aa     -1.41504        -1.12096        -1.00290    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81631983     iterations=    11 aa     -1.03045       -0.592535         2.54940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31571363     iterations=    16 aa     -2.02730       -0.885623       -0.639539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56182550     iterations=     8 aa      2.41287        0.583066        0.610481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42302910     iterations=    24 aa     -2.20967       -0.467985        0.935382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05957824     iterations=    19 aa     0.998757         2.50076       -0.287344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32797774     iterations=     9 aa      2.01075        -1.99820        0.403651    
guidesymopt> BEST orientation guidesym value     -20.81631983     for aa     -1.028287711       -0.6232148746         2.589045662     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9188145     RMS=    0.7497079853E-02
guidesymcheck> mean and sd:         0.5447697384        0.4915846290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.3287806830        2.3287806830       -3.0560344921
guidesymcheck> mean and sd:         0.5224529177        0.4681289430 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        2.0724268440        2.4136067741       -3.4403032004
      12        2.0742811119        4.4030617949       -3.0560344921
guidesymcheck> suggest replacing atom       12 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        452 E=     -119.9303590276 steps=   51 RMS= 0.40395E-02                               t=       28.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        453 E=     -119.9992636345 steps=   85 RMS= 0.73519E-02                               t=       28.6
guidesymcheck> new minimum improves the energy from     -119.9188145     to     -119.9992636    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        454 E=    -119.118218245472     steps=   98 RMS= 0.73971E-02 Markov E=    -119.999263634547     t=       28.7
guidesymopt> initial guidesym value for identity orientation=    -20.31004397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60601339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24154397     iterations=     8 aa      1.24880        -1.45493         1.49902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56771119     iterations=    10 aa     0.361219         2.35518        -1.34022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35619291     iterations=     9 aa    -0.126902        0.399081        -2.30187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21227812     iterations=    12 aa     -1.39274        0.942654         1.28337    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21227812     iterations=    10 aa    -0.957213E-01    -1.61838       -0.328300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43319501     iterations=     9 aa    -0.235986         1.27424        0.416846    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78428583     iterations=    16 aa     -1.18917        0.131148        -1.22045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41845031     iterations=    12 aa     0.207522        0.639154E-01    -1.70823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55609272     iterations=     9 aa     -1.67285       -0.206327        0.475828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39251728     iterations=     8 aa     0.783925E-01    0.250922E-01     1.16730    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60601339     iterations=    22 aa      3.45747        0.924692        -1.04524    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78428583     iterations=    13 aa     -1.02710       -0.440389       -0.307861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67617927     iterations=     7 aa     0.388029        -2.68732        0.936622    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79643266     iterations=    11 aa      1.28242        0.342128         2.52242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40503897     iterations=    11 aa    -0.256756       -0.216026         3.03789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78428583     iterations=    19 aa      1.87200        0.800534       -0.218006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36802113     iterations=     6 aa     -2.01740         1.11067         1.31893    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67617927     iterations=    14 aa     0.191426        -2.67374        0.894678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21694271     iterations=     8 aa     -1.43441        -1.13793        0.723338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35619291     iterations=    11 aa      2.74908       -0.592181       -0.530682E-01
guidesymopt> BEST orientation guidesym value     -20.79643266     for aa      1.282417116        0.3421277304         2.522424454     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9992636     RMS=    0.7397085941E-02
guidesymcheck> mean and sd:         0.4912655941        0.4292850546 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.8038486086        1.8038486086       -3.4318074860
      44        2.0168758780        2.0168758780       -3.1310822969
guidesymcheck> suggest replacing atom       44 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        455 E=     -119.5929734093 steps=   64 RMS= 0.75157E-02                               t=       28.7
guidesymcheck> suggest replacing atom        5 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        456 E=     -118.8150972011 steps=   90 RMS= 0.65533E-02                               t=       28.8
guidesymcheck> mean and sd:         0.5053316086        0.4543044724 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.0224130156        2.1622383249       -3.7093570009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        457 E=    -119.824186538158     steps=  125 RMS= 0.72815E-02 Markov E=    -119.999263634547     t=       28.9
guidesymopt> initial guidesym value for identity orientation=    -20.77128604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12467678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69728962     iterations=    11 aa      1.17226         2.28038       -0.154219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72359067     iterations=    12 aa     -3.02495        0.927477        0.865848    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99328615     iterations=    13 aa      1.86236       -0.807170        0.153855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85444779     iterations=     9 aa     0.921778         1.40178         1.70258    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87411376     iterations=    12 aa    -0.197872        0.286268         1.73616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96880000     iterations=    10 aa     -1.35751       -0.400788        -1.05456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80387787     iterations=    14 aa    -0.807177         1.29922        0.729822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86976965     iterations=    12 aa    -0.934943        -2.07332        0.589028E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12884715     iterations=    15 aa     0.277767         2.56358       -0.849323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82749922     iterations=    10 aa      1.30345         2.89038        0.664851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87411376     iterations=    18 aa     -2.09025        -1.96878       -0.228937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86573996     iterations=    11 aa     -1.08217         2.10127        0.615986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75703733     iterations=     8 aa      1.64710         1.00792        0.661550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86573996     iterations=     8 aa     0.575695         2.21227       -0.130455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05054203     iterations=    14 aa     0.173664        0.928397        -1.69543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12467678     iterations=    14 aa    -0.102731         2.28825       -0.481685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12467678     iterations=    12 aa    -0.911199E-01   -0.943958        -1.10275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81832296     iterations=    14 aa     -1.04627         1.74727        -2.25425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12467678     iterations=    17 aa      2.07606         1.71200        -1.27050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85444779     iterations=     9 aa     -1.65899       -0.578679        0.606032    
guidesymopt> BEST orientation guidesym value     -21.12884715     for aa     0.2777673032         2.563578243       -0.8493227467     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8241865     RMS=    0.7281547714E-02
guidesymcheck> mean and sd:         0.4775781718        0.4043163794 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.7864887820        1.7864887820       -3.2438022559
      54        2.1352964141        2.1352964141       -3.6523583876
guidesymcheck> suggest replacing atom       54 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        458 E=     -118.0790312641 steps=   79 RMS= 0.66520E-02                               t=       29.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        459 E=     -119.0420650816 steps=   59 RMS= 0.79502E-02                               t=       29.0
guidesymcheck> mean and sd:         0.5075684870        0.4077242859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0087655741        2.5896328121       -3.0703778012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        460 E=    -118.740728288040     steps=   83 RMS= 0.60321E-02 Markov E=    -119.824186538158     t=       29.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        461 E=    -118.661151448307     steps=  137 RMS= 0.56656E-02 Markov E=    -119.824186538158     t=       29.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        462 E=    -118.894353044078     steps=  106 RMS= 0.76729E-02 Markov E=    -119.824186538158     t=       29.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        463 E=    -119.407526689061     steps=  136 RMS= 0.78043E-02 Markov E=    -119.824186538158     t=       29.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        464 E=    -119.725530754519     steps=  115 RMS= 0.77131E-02 Markov E=    -119.824186538158     t=       29.3
guidesymopt> initial guidesym value for identity orientation=    -20.66511005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05151225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60021826     iterations=     8 aa    -0.877759       -0.428419        -1.70312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63147334     iterations=    11 aa      2.33696        -1.47471       -0.802450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71042735     iterations=    18 aa      1.18503         1.33794        -1.24362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60021826     iterations=    13 aa    -0.766138E-01   -0.851134        0.211348    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12988588     iterations=    14 aa      2.35613        -1.96123        0.309856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65381938     iterations=    19 aa    -0.428682       -0.459163         1.95728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62431794     iterations=     6 aa    -0.535470       -0.880713         2.66591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73383911     iterations=     8 aa     0.853592        -1.82077         1.11146    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12988588     iterations=    12 aa     -1.22789         3.04250       -0.244986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63147334     iterations=     7 aa      1.97767        -2.09945       -0.910620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65381938     iterations=    14 aa      2.61159       -0.138532        0.941273E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66969404     iterations=    12 aa     0.501302         1.55812       -0.438239E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90284285     iterations=     7 aa     0.903564       -0.563286        0.218689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74432884     iterations=     8 aa    -0.610602        -2.70066       -0.270355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65381938     iterations=    27 aa      2.50281        0.906770        0.367131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72566129     iterations=    14 aa     -1.12944       -0.942744         1.90958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93350342     iterations=     8 aa     0.120634       -0.893577       -0.651730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06379975     iterations=    12 aa      2.24813        0.708825         1.37541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66969404     iterations=     8 aa     0.293771         1.61235        0.156934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04708948     iterations=     8 aa     0.163058       -0.793057        -1.26269    
guidesymopt> BEST orientation guidesym value     -21.12988588     for aa     -1.227890845         3.042501807       -0.2449857196     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7255308     RMS=    0.7713149398E-02
guidesymcheck> mean and sd:         0.5053586952        0.4725705128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.7027729024        2.7027729024       -3.6191097038
guidesymcheck> mean and sd:         0.5512793781        0.5615846802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.9974849624        5.7002578647       -3.6191097038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        465 E=    -118.377919168031     steps=   70 RMS= 0.70552E-02 Markov E=    -119.725530754519     t=       29.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        466 E=    -119.626463103289     steps=   74 RMS= 0.67600E-02 Markov E=    -119.725530754519     t=       29.4
guidesymopt> initial guidesym value for identity orientation=    -20.52329802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18400126    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50238065     iterations=    15 aa     -1.84798        -1.28645         1.83142    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94317509     iterations=     8 aa    -0.938505        0.365669        -1.87265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80922925     iterations=     9 aa    -0.828914        -1.90817        0.594072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51912024     iterations=     9 aa    -0.338144        0.344636        -1.02324    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18400126     iterations=    12 aa    -0.629026        0.571039        0.306144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59658877     iterations=    19 aa     0.111998       -0.106924       -0.521171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62760031     iterations=     9 aa      1.65139         1.02990        0.147173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49698411     iterations=    16 aa      1.61313        0.285271        -1.26219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51912024     iterations=    17 aa     0.711267        -2.76314       -0.579924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68840922     iterations=    13 aa    -0.919888        -1.58000         2.15572    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18400126     iterations=    14 aa     0.129937        0.931379        -1.51209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48868936     iterations=    11 aa     -1.46241         1.60083        -1.25845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62468883     iterations=     8 aa     -2.06727         2.08011        0.917214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57580172     iterations=    13 aa     -1.12218         1.10170         1.30975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94317509     iterations=    14 aa      1.69125         1.54449        0.108272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47149300     iterations=     9 aa     0.554893         2.14598         1.73948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80922925     iterations=    12 aa     0.225079        -2.25126         1.17461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80954279     iterations=     7 aa     -2.03423        -1.39953        -1.61254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59622494     iterations=    14 aa     0.793589       -0.373271       -0.301645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35848675     iterations=    11 aa     -1.46680         1.60880         1.08161    
guidesymopt> BEST orientation guidesym value     -21.18400126     for aa    -0.6290258200        0.5710392715        0.3061443556     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6264631     RMS=    0.6760015724E-02
guidesymcheck> mean and sd:         0.4501230692        0.3274739813 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4888978252        0.3985398141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9221274613        2.1870754455       -3.4185151017
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        467 E=    -119.901808383301     steps=  108 RMS= 0.70043E-02 Markov E=    -119.626463103289     t=       29.5
guidesymopt> initial guidesym value for identity orientation=    -20.66877519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05613947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48007290     iterations=    17 aa    -0.258232        0.298838        -1.05538    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05613947     iterations=    10 aa    -0.877033       -0.561720       -0.494645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61006757     iterations=    10 aa     -2.12244       -0.281437       -0.374535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53063469     iterations=    11 aa      2.28574        0.178990E-01    -1.63296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97971831     iterations=    23 aa    -0.250116       -0.821763         1.08194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94858267     iterations=     9 aa     -2.40983        0.365775       -0.987159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60896922     iterations=     9 aa     -1.54126         1.43275        -1.22240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53663362     iterations=    12 aa      1.63971       -0.170694E-02    0.303867    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53663362     iterations=     8 aa    -0.669909        -1.91236         2.13195    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05613947     iterations=    10 aa      2.24993        0.140154       -0.896374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67227962     iterations=    19 aa    -0.125549        0.965914         2.05671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53663362     iterations=     8 aa    -0.818961         1.46289        -1.35104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66848555     iterations=     7 aa     -1.19391        0.533004       -0.764033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55485948     iterations=     8 aa      1.08742       -0.629346       -0.283923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65997185     iterations=     9 aa      1.23364         1.82685        -2.67448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57521868     iterations=    12 aa    -0.452717        -2.23484         1.96935    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05613947     iterations=    16 aa     -1.12141       -0.980741E-01    -1.36283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97971831     iterations=    11 aa      1.91195         1.32963       -0.934824E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60880146     iterations=     5 aa     0.318579        0.204218         1.65884    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05613947     iterations=    13 aa    -0.412288E-01    -1.10890         1.25158    
guidesymopt> BEST orientation guidesym value     -21.05613947     for aa    -0.8770328112       -0.5617198466       -0.4946454698     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9018084     RMS=    0.7004326253E-02
guidesymcheck> mean and sd:         0.4656722370        0.3302880662 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4788931221        0.3754356506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8883595969        3.2675839477       -3.2392675839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        468 E=    -119.876623965362     steps=   76 RMS= 0.62504E-02 Markov E=    -119.901808383301     t=       29.6
guidesymopt> initial guidesym value for identity orientation=    -20.61742447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80868353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80868353     iterations=     9 aa     0.245734       -0.123676E-01    -2.31989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77379449     iterations=    11 aa    -0.148353        0.959185         2.20326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60935270     iterations=     7 aa     -1.01969         1.28750        -2.08532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97298868     iterations=     9 aa    -0.918999        0.199040         1.24363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86463417     iterations=     8 aa     0.534462         2.33699        -1.21111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80868353     iterations=     7 aa    -0.226978        0.159943         2.81505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43400774     iterations=     9 aa     0.685057        0.622023        -1.14453    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97171127     iterations=    12 aa     0.426304E-01     2.28678        0.910951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50335606     iterations=    12 aa    -0.801935         1.55820        0.835251E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97298868     iterations=    12 aa    -0.786848        0.428825        0.713467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86463417     iterations=     9 aa      1.01556       -0.304685        0.741132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60935270     iterations=     7 aa     -1.26384        0.689406        -1.45646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81140310     iterations=     9 aa     -1.95025        -1.06612       -0.411020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84642892     iterations=    13 aa      1.14294        0.388167         2.59963    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97298868     iterations=     9 aa     0.691185E-01    0.958636        -1.41726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49829327     iterations=    11 aa      2.22168        0.691279E-01    -1.54132    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97298868     iterations=    18 aa    -0.301823        -2.39635       -0.822923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54538563     iterations=    10 aa     0.599256        -2.21931        -1.65060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62940921     iterations=     7 aa     -1.37550         1.97798        -1.61703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58580936     iterations=    12 aa      2.06458        0.107284        0.681936    
guidesymopt> BEST orientation guidesym value     -20.97298868     for aa    -0.7868482032        0.4288248380        0.7134666706     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8766240     RMS=    0.6250374554E-02
guidesymcheck> mean and sd:         0.4501839132        0.3038425590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4762278244        1.4762278244       -3.5039586897
guidesymcheck> mean and sd:         0.5084962781        0.3932512258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8495240875        2.1054338879       -2.9458864452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        469 E=    -119.739491519387     steps=   73 RMS= 0.68812E-02 Markov E=    -119.876623965362     t=       29.7
guidesymopt> initial guidesym value for identity orientation=    -20.52197293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95032512    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72649828     iterations=    10 aa     -1.28063        -2.48075       -0.592062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82602954     iterations=     9 aa      2.18522        0.301838       -0.704083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76854578     iterations=     7 aa      1.57192         1.87095         1.55795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36649699     iterations=     8 aa    -0.529841E-01   -0.595271        0.954367E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82602954     iterations=    12 aa      1.87733         1.01640       -0.292975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39589967     iterations=    10 aa    -0.946464        -1.64324       -0.137446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33502613     iterations=    10 aa    -0.160529       -0.754573         2.39252    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74177706     iterations=    15 aa     -2.33867       -0.222621       -0.933099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72649828     iterations=    15 aa      2.30622         2.19031        0.791770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35731039     iterations=    10 aa    -0.919303       -0.357272        -1.97659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71017827     iterations=    12 aa     0.314872        -1.03479        -1.03286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62306735     iterations=    10 aa     -1.61717       -0.718843         2.54014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76854578     iterations=    13 aa    -0.991199        -1.18120         2.29974    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95032512     iterations=    15 aa     0.858076        -2.02481       -0.380827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49130563     iterations=     7 aa     -1.28534         1.23869        -1.04692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71017827     iterations=    18 aa     -1.91979        0.919435        0.308029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51239240     iterations=    13 aa      2.08699         2.13495       -0.907833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74177706     iterations=    13 aa     0.517487        0.814384        0.892993E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45722648     iterations=    11 aa    -0.421282       -0.443913       -0.117283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71017827     iterations=    20 aa     0.444760       -0.960482       -0.783571    
guidesymopt> BEST orientation guidesym value     -20.95032512     for aa    -0.4310506338E-01     1.043876027        -1.273083112     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7394915     RMS=    0.6881158127E-02
guidesymcheck> mean and sd:         0.4915814000        0.3595808388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7420762790        1.7420762790       -3.6927968076
guidesymcheck> mean and sd:         0.5340151296        0.4038235536 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        470 E=    -119.917243098104     steps=   86 RMS= 0.72951E-02 Markov E=    -119.739491519387     t=       29.8
guidesymopt> initial guidesym value for identity orientation=    -20.42247445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63040006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25207564     iterations=    11 aa      1.79931        0.642269        -1.86156    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44362158     iterations=     9 aa     -2.46680        0.553620       -0.972780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11688333     iterations=     6 aa     0.378761        -1.40253        0.986292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37365444     iterations=    12 aa     -2.50011        0.539589       -0.584520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38460056     iterations=     8 aa     -1.11235         2.00651        0.401737E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29912432     iterations=    12 aa    -0.152964E-01     1.48481        0.296562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62864981     iterations=    16 aa     0.799511       -0.681002       -0.919281E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04230614     iterations=    15 aa    -0.102841       -0.384465        0.111157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37365444     iterations=     8 aa     -1.82585        -1.66650        0.219862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33639131     iterations=     9 aa      1.68722       -0.329071       -0.642937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33639131     iterations=    10 aa     -1.39289       -0.454734        0.128433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94405128     iterations=     7 aa    -0.610548E-01   -0.402995         1.93256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62186593     iterations=    13 aa    -0.833442        -2.01345        0.214834    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51050797     iterations=    10 aa      1.92648        -1.67453        0.190447    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62864981     iterations=    10 aa     -1.39151         1.57306       -0.231784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21207182     iterations=     8 aa     0.895124        0.880457       -0.613093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20166739     iterations=     9 aa      1.16445        -1.13906        0.638685    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69655810     iterations=    16 aa      1.70606         1.23530       -0.273664    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69655810     iterations=     6 aa      1.97525        0.829810       -0.544621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29912432     iterations=    18 aa     -1.85932       -0.591260        -1.57640    
guidesymopt> BEST orientation guidesym value     -20.69655810     for aa      1.706056202         1.235298509       -0.2736641073     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9172431     RMS=    0.7295070848E-02
guidesymcheck> mean and sd:         0.5098308441        0.4333245615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.1304001411        2.1304001411       -3.3054671964
guidesymcheck> mean and sd:         0.4849764700        0.4079887069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.4438643293        4.5742644704       -3.3054671964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        471 E=    -119.480996549691     steps=   89 RMS= 0.70247E-02 Markov E=    -119.917243098104     t=       29.9
guidesymopt> initial guidesym value for identity orientation=    -20.27036876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83252349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26652125     iterations=    11 aa     0.708790         2.27548        -2.26000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78046002     iterations=    13 aa     -1.09710       -0.393270        -1.04705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51393373     iterations=    10 aa     -2.46336        -1.02304         1.33264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32320533     iterations=     8 aa    -0.124105       -0.625793E-01    -2.33848    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32320533     iterations=    17 aa     0.165922        0.192344E-02     3.02657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32320533     iterations=    21 aa     -3.02533        0.701436        0.162673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32320533     iterations=    11 aa     0.934531E-01   -0.786085E-01     1.60734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78046002     iterations=     9 aa     -1.21358       -0.150611        -1.43338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32320533     iterations=     9 aa    -0.386569         3.00766        0.101054E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83252349     iterations=    10 aa     0.963060       -0.289290E-01    -1.35692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46642894     iterations=    11 aa    -0.849077       -0.633414         2.55909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32320533     iterations=    12 aa     0.398334E-01   -0.103639        0.599447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23156478     iterations=     9 aa      1.42580         2.56637       -0.786358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63670778     iterations=    13 aa      1.15940        0.265519E-01     1.33308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26301080     iterations=    10 aa      2.45289         1.48095        0.599411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68694859     iterations=     8 aa      2.05489        -1.50847        -1.40595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32320533     iterations=    13 aa     -2.10974         2.21055        0.107141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24429183     iterations=    11 aa     -1.96761        -1.44398        -1.55389    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83252349     iterations=    14 aa     0.148189        -2.44914        0.932297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54556861     iterations=    11 aa     0.515884        -2.12937       -0.619664    
guidesymopt> BEST orientation guidesym value     -20.83252349     for aa     0.1481888425        -2.449141284        0.9322969650     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4809965     RMS=    0.7024746018E-02
guidesymcheck> mean and sd:         0.4977789966        0.3726951997 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4963953837        0.3536323198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        472 E=    -118.688237984808     steps=   79 RMS= 0.75912E-02 Markov E=    -119.480996549691     t=       29.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        473 E=    -119.351572696409     steps=   91 RMS= 0.67814E-02 Markov E=    -119.480996549691     t=       30.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        474 E=    -119.630103944353     steps=   99 RMS= 0.73390E-02 Markov E=    -119.480996549691     t=       30.1
guidesymopt> initial guidesym value for identity orientation=    -20.01205176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07767139    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39443114     iterations=    12 aa    -0.439095         1.11703         2.17215    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40617131     iterations=    19 aa      1.27682         1.73974        0.180089    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37423866     iterations=    10 aa     -1.57930        -2.31398        -1.20298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17731111     iterations=    10 aa     0.724647       -0.520474        -1.94286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32546237     iterations=    11 aa     -2.09183        -1.41311         1.25386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07767139     iterations=    11 aa     0.109734E-01    0.790409E-01     1.37949    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40617131     iterations=    16 aa      2.20048        0.398106       -0.684138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39443114     iterations=    13 aa     0.171479         1.00237         1.20210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68943065     iterations=     6 aa    -0.723484         1.61012         1.38073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88941251     iterations=    10 aa      1.55570        0.799437        0.274296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37988872     iterations=    16 aa    -0.896948E-01    -2.33909        -1.06509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35451824     iterations=    15 aa     0.135148         2.27430        -1.27681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07767139     iterations=    17 aa     0.826318E-01   -0.797711E-02    -1.67718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11950936     iterations=     6 aa      1.59907        -1.37069         1.37330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37423866     iterations=    17 aa      1.72213        -1.56279       -0.211523E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81807923     iterations=    20 aa     -2.07736         2.44208        0.556494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32546237     iterations=    14 aa      1.05637        0.141001         1.38567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11950936     iterations=    13 aa     -2.12838       -0.495098        -1.52548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82624611     iterations=    16 aa    -0.315054        -1.02573         1.97819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89468442     iterations=    11 aa     -1.12172        -1.74732         1.90506    
guidesymopt> BEST orientation guidesym value     -20.40617131     for aa      1.276816818         1.739735131        0.1800892089     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6301039     RMS=    0.7338979572E-02
guidesymcheck> mean and sd:         0.5186861120        0.3546946166 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5628879921        0.4255948085 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        475 E=    -119.153674386392     steps=   76 RMS= 0.77395E-02 Markov E=    -119.630103944353     t=       30.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        476 E=    -119.838587109351     steps=   96 RMS= 0.59342E-02 Markov E=    -119.630103944353     t=       30.2
guidesymopt> initial guidesym value for identity orientation=    -19.92586884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53481821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76060808     iterations=    13 aa    -0.368713E-01    -2.13814        -2.18382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07014846     iterations=    20 aa      1.14748       -0.654800E-01     1.87175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17060417     iterations=     8 aa     0.365864       -0.111158         1.53940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78640448     iterations=     9 aa     -1.91337        0.563561E-01    -1.28398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28993931     iterations=    18 aa    -0.412376        -1.68547       -0.452243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45759999     iterations=    12 aa     0.865109       -0.785390        -2.66832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28993931     iterations=    12 aa     -1.42260        -1.27322        -1.30174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00759905     iterations=    10 aa    -0.251645       -0.230616E-01   -0.544865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00759905     iterations=    17 aa      1.66148         2.41183        0.208130    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83643990     iterations=     8 aa      2.61170       -0.959754       -0.660862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28641212     iterations=     9 aa      1.66259         1.19101       -0.693144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28993931     iterations=    16 aa      1.71987       -0.935990         1.43293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28641212     iterations=     9 aa    -0.538968        -1.03357       -0.127466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32417627     iterations=    19 aa    -0.457785         2.05225       -0.890368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45759999     iterations=    18 aa     -2.34191         1.20813        -1.06090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69250406     iterations=    13 aa      1.89326        0.421808E-01     2.31708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12704905     iterations=    11 aa      1.34557         2.61510         1.06527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78311709     iterations=    12 aa    -0.554904        -1.17925         1.73213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96271422     iterations=    22 aa      1.14291         1.66298         1.98424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35464655     iterations=    12 aa    -0.848499       -0.914822         2.86396    
guidesymopt> BEST orientation guidesym value     -20.53481821     for aa     0.7371782754         1.257619088        -2.519619255     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8385871     RMS=    0.5934194781E-02
guidesymcheck> mean and sd:         0.4868638064        0.4109628476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0761159340        2.0761159340       -3.3218032693
guidesymcheck> mean and sd:         0.4881092901        0.3978759992 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.8297372389        2.4271704669       -3.4721309768
      57        1.8305967098        1.9141796258       -3.5363158803
guidesymcheck> suggest replacing atom       57 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        477 E=     -118.9859742494 steps=   50 RMS= 0.59840E-02                               t=       30.3
guidesymcheck> suggest replacing atom       32 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        478 E=     -119.6096471860 steps=   81 RMS= 0.73530E-02                               t=       30.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        479 E=    -118.944007485181     steps=   91 RMS= 0.79836E-02 Markov E=    -119.838587109351     t=       30.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        480 E=    -119.003580381347     steps=  155 RMS= 0.71372E-02 Markov E=    -119.838587109351     t=       30.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        481 E=    -119.475964690190     steps=  116 RMS= 0.68218E-02 Markov E=    -119.838587109351     t=       30.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        482 E=    -119.232567369426     steps=   84 RMS= 0.66363E-02 Markov E=    -119.838587109351     t=       30.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        483 E=    -119.984110905602     steps=   88 RMS= 0.52945E-02 Markov E=    -119.838587109351     t=       30.6
guidesymopt> initial guidesym value for identity orientation=    -19.96816032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59802848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79466165     iterations=     8 aa     -1.39701        -1.04859       -0.342116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83623662     iterations=     6 aa     -1.29749         1.45047        0.150287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05849160     iterations=    15 aa    -0.647306         1.22044        0.644465    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59802848     iterations=    14 aa      1.01443         1.15130        -2.72601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79466165     iterations=     9 aa      1.06407        0.928437       -0.264259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16143641     iterations=    19 aa    -0.187620        0.109378        -1.63604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16143641     iterations=    10 aa    -0.190726       -0.356657E-01   -0.215659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12032239     iterations=    10 aa     -2.35167         1.46864        0.247860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16143641     iterations=    11 aa    -0.154840        0.193715        -2.36982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41861468     iterations=    10 aa     -1.72472         1.42262        0.627239E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11438663     iterations=    10 aa     -2.16748       -0.187013        -1.68180    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59802848     iterations=    17 aa      2.24059        0.893832         1.21593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07943359     iterations=     9 aa     -1.63916        -1.02222        -1.42046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87432428     iterations=     9 aa      1.39116         1.40591         1.05429    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59802848     iterations=    17 aa     -1.10346        0.452573E-01     1.24734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43238881     iterations=     9 aa     -2.18820       -0.775348       -0.357179    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59802848     iterations=    10 aa      1.72868        -1.22576        0.134702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19337638     iterations=    12 aa     0.928444       -0.703109       -0.453637E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04183049     iterations=    12 aa    -0.972645        -2.02932         1.00695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43238881     iterations=    11 aa     0.756383        0.393333       -0.393515    
guidesymopt> BEST orientation guidesym value     -20.59802848     for aa      1.014425143         1.151304734        -2.726009476     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9841109     RMS=    0.5294520892E-02
guidesymcheck> mean and sd:         0.4770625978        0.4333821522 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        2.1547897489        2.1547897489       -3.7160871628
      54        2.3457414760        2.3457414760       -3.2521900997
guidesymcheck> suggest replacing atom       54 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        484 E=     -119.2168636076 steps=   77 RMS= 0.71256E-02                               t=       30.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        485 E=     -119.9830770644 steps=   48 RMS= 0.65073E-02                               t=       30.7
guidesymcheck> mean and sd:         0.4643845580        0.4331598731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.8647842220        5.0195739709       -3.7137712056
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        486 E=    -118.850962068116     steps=  149 RMS= 0.69107E-02 Markov E=    -119.984110905602     t=       30.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        487 E=    -119.078423860420     steps=  101 RMS= 0.69791E-02 Markov E=    -119.984110905602     t=       30.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        488 E=    -119.506732344218     steps=  159 RMS= 0.71755E-02 Markov E=    -119.984110905602     t=       31.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        489 E=    -119.820603188399     steps=  150 RMS= 0.74755E-02 Markov E=    -119.984110905602     t=       31.1
guidesymopt> initial guidesym value for identity orientation=    -20.33865014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90050955    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00049444     iterations=     8 aa    -0.872741       -0.330097       -0.852787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23360374     iterations=    10 aa    -0.673186         2.94603        0.707506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75793544     iterations=    22 aa     -1.94732        0.978907        0.302089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39762716     iterations=    10 aa      1.96556        -2.34998        0.163489    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75793544     iterations=    14 aa     0.807907       -0.555179        0.233967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53471401     iterations=    12 aa    -0.549421         2.07232        -1.24071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51497330     iterations=    11 aa    -0.103815         1.41415       -0.590020E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25824185     iterations=     8 aa      1.36142       -0.112955       -0.453194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33099060     iterations=     6 aa    -0.263344         1.27788        -2.81748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90050955     iterations=    19 aa     0.180843        -2.36714        0.976293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39762716     iterations=    12 aa      3.16991        0.487279E-03    0.198172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51497330     iterations=     9 aa    -0.539619E-01     1.41769       -0.117241    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19093198     iterations=    12 aa     0.999120         1.59696        -1.76570    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23360374     iterations=    12 aa    -0.421603        0.347433        -1.95285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17968662     iterations=     8 aa     -1.26533       -0.993048         2.06100    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00049444     iterations=    19 aa     0.554155        -1.02486         2.27854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90050955     iterations=    11 aa      1.04847       -0.801254        -2.49227    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.56943092     iterations=    12 aa      2.00866       -0.841774        0.342017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11924405     iterations=    10 aa      2.74618        0.142503        -1.18762    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.56943092     iterations=     8 aa      1.99440         1.73503         1.39818    
guidesymopt> BEST orientation guidesym value     -21.56943092     for aa      2.008658973       -0.8417741984        0.3420173696     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8206032     RMS=    0.7475457101E-02
guidesymcheck> mean and sd:         0.4016249515        0.4439004010 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.0224721460        2.0224721460       -3.0806936773
      32        2.0419591112        2.0419591112       -3.1284647088
guidesymcheck> suggest replacing atom       32 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        490 E=     -119.5535113408 steps=  109 RMS= 0.75036E-02                               t=       31.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        491 E=     -120.0215570982 steps=   71 RMS= 0.64019E-02                               t=       31.2
guidesymcheck> mean and sd:         0.4032389574        0.4374133424 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        2.0009050607        2.0254579111       -3.2793216684
      55        2.1309246839        4.1533968299       -3.1151376874
guidesymcheck> suggest replacing atom       55 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        492 E=     -119.8203645306 steps=   48 RMS= 0.67030E-02                               t=       31.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        493 E=     -119.1503194670 steps=  163 RMS= 0.62138E-02                               t=       31.3
guidesymcheck> new minimum improves the energy from     -119.8206032     to     -120.0215571    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        494 E=    -120.464735974835     steps=   87 RMS= 0.75481E-02 Markov E=    -120.021557098188     t=       31.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17025130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62112021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15296089     iterations=    11 aa    -0.560233         1.79776        0.262632    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62112021     iterations=    11 aa     0.655629       -0.614817       -0.193997    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62112021     iterations=    11 aa     0.965596        0.303474E-01     1.26289    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62112021     iterations=     8 aa     0.511791       -0.755429       -0.607323    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62112021     iterations=    23 aa     -1.20664        -2.78267         1.41816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40752950     iterations=    12 aa      2.48176        -1.12196         1.57570    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18499899     iterations=    13 aa    -0.752368        -2.35671        -1.17757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74326780     iterations=    14 aa      2.25160        0.501158       -0.627459    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18499899     iterations=     8 aa     -1.28776        -2.26244        -1.33381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28281449     iterations=     8 aa    -0.594943        -1.53736         2.28064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19140472     iterations=     6 aa     0.926607E-01    0.152442       -0.208425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17949483     iterations=     6 aa     0.947784        -1.13606        0.931731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39134219     iterations=     8 aa     -1.25763       -0.206685       -0.629941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58840350     iterations=    14 aa      1.09464       -0.837367        -2.55427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74326780     iterations=    11 aa      2.41126       -0.352209       -0.973926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54318305     iterations=    16 aa     -1.76678         1.32879        0.572013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04020492     iterations=     6 aa    -0.455810        0.994862        -2.30383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40752950     iterations=    11 aa     0.401926        -2.14317        0.727768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01686928     iterations=     7 aa      1.61076        -1.56372        0.556074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62112021     iterations=    23 aa     0.977088        0.534575         2.11171    
guidesymopt> BEST orientation guidesym value     -21.18499899     for aa     -1.287759779        -2.262444394        -1.333806304     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4647360     RMS=    0.7548075914E-02
guidesymcheck> mean and sd:         0.4167708658        0.4344239943 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.9935083157        1.9935083157       -3.5246652590
      54        2.3927217584        2.3927217584       -2.7577801012
guidesymcheck> suggest replacing atom       54 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        495 E=     -119.5250533659 steps=   51 RMS= 0.72988E-02                               t=       31.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        496 E=     -119.8742587193 steps=   66 RMS= 0.45990E-02                               t=       31.5
guidesymcheck> mean and sd:         0.3975221421        0.3441741610 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        497 E=    -120.271684172971     steps=   93 RMS= 0.54476E-02 Markov E=    -120.464735974835     t=       31.5
guidesymopt> initial guidesym value for identity orientation=    -20.06870399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46586908    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60434113     iterations=     9 aa    -0.585992       -0.640980        0.427546E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05534862     iterations=     8 aa      1.93374        -1.58681         1.11202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04549181     iterations=     7 aa    -0.908627        -1.03615         1.72256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09211329     iterations=    13 aa     0.835604         1.20029         1.25177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46586908     iterations=    13 aa      1.01824        0.389804         1.84321    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32769826     iterations=    11 aa     0.528333         2.38137       -0.893205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46586908     iterations=     4 aa     -2.22626        -1.15128         1.12492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35724127     iterations=    13 aa      1.11558       -0.645244        -2.35090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09380164     iterations=     6 aa    -0.225351         2.68227       -0.173554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41520182     iterations=    38 aa     0.360478        -1.09483         1.54885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94046258     iterations=     7 aa      1.23892        -1.37577        -1.16969    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03101341     iterations=    26 aa     0.819287        -2.04041       -0.488836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06948846     iterations=     8 aa     0.907710         1.40674         1.52554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13542345     iterations=     9 aa     0.367201        0.274155        -1.20384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60434113     iterations=    11 aa     0.770408         2.18075        0.441088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95751558     iterations=     7 aa     -1.62971       -0.501622        -2.28552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41520182     iterations=    18 aa     -1.92076         1.72962         1.42955    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09211329     iterations=     8 aa     -1.76538       -0.327272       -0.403091E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08875599     iterations=     8 aa     0.270038E-01   -0.555030E-01     1.58137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10277027     iterations=     8 aa     -2.67128         1.57980       -0.189229    
guidesymopt> BEST orientation guidesym value     -21.03101341     for aa     0.8192870644        -2.040409329       -0.4888355592     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2716842     RMS=    0.5447624549E-02
guidesymcheck> mean and sd:         0.4365422059        0.4233247326 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.7185839167        1.7185839167       -3.5502267668
      54        2.2642736838        2.2642736838       -2.8117185078
guidesymcheck> suggest replacing atom       54 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        498 E=     -119.4142535981 steps=   60 RMS= 0.63453E-02                               t=       31.6
guidesymcheck> suggest replacing atom       19 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        499 E=     -120.2711482728 steps=   96 RMS= 0.72945E-02                               t=       31.6
guidesymcheck> mean and sd:         0.3932067866        0.3169616658 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        500 E=    -119.374442745598     steps=  101 RMS= 0.66736E-02 Markov E=    -120.271684172971     t=       31.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        501 E=    -120.074116669710     steps=   83 RMS= 0.63217E-02 Markov E=    -120.271684172971     t=       31.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        502 E=    -118.884553839977     steps=  125 RMS= 0.63181E-02 Markov E=    -120.271684172971     t=       31.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        503 E=    -119.627577883211     steps=  144 RMS= 0.70466E-02 Markov E=    -120.271684172971     t=       31.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        504 E=    -119.836124079830     steps=   81 RMS= 0.76399E-02 Markov E=    -120.271684172971     t=       31.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        505 E=    -118.520247554200     steps=   75 RMS= 0.74281E-02 Markov E=    -120.271684172971     t=       32.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        506 E=    -119.271283175688     steps=   83 RMS= 0.77950E-02 Markov E=    -120.271684172971     t=       32.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        507 E=    -119.980324573127     steps=   99 RMS= 0.67338E-02 Markov E=    -120.271684172971     t=       32.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        508 E=    -119.894632086234     steps=   76 RMS= 0.76141E-02 Markov E=    -120.271684172971     t=       32.1
guidesymopt> initial guidesym value for identity orientation=    -20.09980840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17343591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49381244     iterations=     7 aa     0.500047        0.897188        0.525646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07743664     iterations=    18 aa     0.596052        -2.14950       -0.629715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30704179     iterations=     9 aa    -0.507564        -1.63653       -0.563118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95650418     iterations=    15 aa     -1.33456       -0.618027E-01    -2.37651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48305352     iterations=    11 aa    -0.396528        -1.67771        -2.39085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65493987     iterations=    27 aa     0.721156        -1.01614         2.45907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61854158     iterations=    13 aa    -0.192796         2.36181       -0.917965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65493987     iterations=    23 aa     0.182349        -1.03511         1.68004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17343591     iterations=     7 aa    -0.646587        -2.97529        0.705526E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07743664     iterations=    15 aa     -1.53971        -2.17949        -1.41470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88013417     iterations=     8 aa     -1.16522        0.420869         2.55503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48305352     iterations=    15 aa     0.397480        -1.36171        -1.59459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65493987     iterations=    23 aa     0.405183E-01    -1.01193         1.43667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17343591     iterations=    11 aa     -3.02098       -0.494890       -0.110779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65493987     iterations=    18 aa    -0.954558       -0.207380        -1.14381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07970716     iterations=     8 aa     -1.52732        0.782234       -0.550505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48305352     iterations=    10 aa     -1.25310         1.51203       -0.707409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24755854     iterations=    16 aa      1.74983        0.667739        0.594753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36852667     iterations=    11 aa     -1.31078         2.79851        -1.18305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19462680     iterations=    12 aa    -0.444956         1.66634       -0.216866    
guidesymopt> BEST orientation guidesym value     -21.07743664     for aa     0.5960515789        -2.149503869       -0.6297147963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8946321     RMS=    0.7614067473E-02
guidesymcheck> mean and sd:         0.3746326100        0.3233086138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6796330788        1.6796330788       -2.9928759308
guidesymcheck> mean and sd:         0.3920969535        0.3417836607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7732605785        1.9157943614       -3.8298893789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        509 E=    -119.546633439090     steps=  121 RMS= 0.70278E-02 Markov E=    -119.894632086234     t=       32.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        510 E=    -120.681690134767     steps=  117 RMS= 0.78892E-02 Markov E=    -119.894632086234     t=       32.3
guidesymopt> initial guidesym value for identity orientation=    -19.50943799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66569965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05877929     iterations=    12 aa      1.49676         2.33284        -1.56930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71648537     iterations=    12 aa    -0.578271        -2.00274       -0.870041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05877929     iterations=    11 aa     0.176154         2.40500        -1.22871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70989962     iterations=    12 aa      2.76907       -0.910046        0.160779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61129550     iterations=    16 aa     -1.49975         1.04792         1.21405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05877929     iterations=    10 aa     -2.08931        -1.07481         1.12149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62175450     iterations=    10 aa      1.65007        0.707420        -1.97556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05877929     iterations=    10 aa     0.562694       -0.910761       -0.890844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53357417     iterations=     7 aa     0.583521        0.900322        0.252823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71648537     iterations=    12 aa     -1.47387       -0.859548E-01     2.10370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96471434     iterations=    14 aa    -0.509326E-02     1.45822         1.95812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82928450     iterations=    10 aa     -1.32510       -0.738666        0.941510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62175450     iterations=     9 aa     -1.92792       -0.847697        -1.72575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80194146     iterations=    12 aa      2.55952       -0.668719        -1.71911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62175450     iterations=     8 aa     0.104656         1.42706       -0.270233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.46618428     iterations=     9 aa    -0.385165        -2.94874        -1.27709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68875244     iterations=     5 aa     -2.74750       -0.740136        0.251495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05877929     iterations=     9 aa     -1.59495         1.39484       -0.229489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53357417     iterations=    18 aa     -1.39568        0.973165         2.85585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53357417     iterations=    10 aa     0.821914        0.690855       -0.282841    
guidesymopt> BEST orientation guidesym value     -20.66569965     for aa     -1.073291654       -0.7624116597         2.351931694     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6816901     RMS=    0.7889174174E-02
guidesymcheck> mean and sd:         0.4068609263        0.3228599974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5456834430        1.5456834430       -3.3101079297
guidesymcheck> mean and sd:         0.4235855690        0.3759129483 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.6133051520        2.2245631167       -3.3273326238
      41        1.7286558453        1.9533829994       -3.3495574038
guidesymcheck> suggest replacing atom       41 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        511 E=     -119.1326632014 steps=   57 RMS= 0.78738E-02                               t=       32.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        512 E=     -119.3493533925 steps=   51 RMS= 0.77616E-02                               t=       32.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        513 E=    -119.023558864934     steps=   76 RMS= 0.59247E-02 Markov E=    -120.681690134767     t=       32.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        514 E=    -120.684680996324     steps=   66 RMS= 0.64832E-02 Markov E=    -120.681690134767     t=       32.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        515 E=    -119.458613449081     steps=  167 RMS= 0.70122E-02 Markov E=    -120.684680996324     t=       32.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        516 E=    -120.759731107929     steps=  141 RMS= 0.69697E-02 Markov E=    -120.684680996324     t=       32.7
guidesymopt> initial guidesym value for identity orientation=    -19.73010205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94346950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36257625     iterations=    12 aa     0.177535        0.786434        0.912636    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94346950     iterations=    13 aa    -0.627920        0.799317       -0.328732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99415849     iterations=    10 aa     0.569179       -0.906187       -0.722662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05345825     iterations=    11 aa     0.788460        0.703988         2.63378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21475276     iterations=    13 aa      2.21598        0.680322       -0.721854    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94346950     iterations=    14 aa     -2.05961        -1.93810        -1.55947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82799142     iterations=    14 aa      2.68447        -1.26478        0.331461E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71803120     iterations=     9 aa     0.400244       -0.167469         1.51894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17344675     iterations=    10 aa      1.99035        0.664291       -0.288051    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94346950     iterations=    11 aa      2.08516       -0.615628        0.510348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71904143     iterations=    12 aa      1.74213       -0.517756        -2.05101    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94346950     iterations=    17 aa     -1.44609        -2.20082        -1.44312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98386428     iterations=    11 aa    -0.952865         1.92654       -0.301747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36257625     iterations=     9 aa     0.483126        0.608323        0.614262E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36257625     iterations=    13 aa     0.774611        0.254803        -1.04085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15454146     iterations=     7 aa      2.14332       -0.681592        -1.61013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87757040     iterations=     9 aa      1.03239        0.655428        0.205555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33366948     iterations=    12 aa      1.08431        -2.21814         1.11139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98386428     iterations=    12 aa     0.678057       -0.745142        0.391102E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32350905     iterations=     9 aa      1.14599        -2.15615         1.26693    
guidesymopt> BEST orientation guidesym value     -20.94346950     for aa     0.4196191718         1.195216689        -2.118358842     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7597311     RMS=    0.6969698526E-02
guidesymcheck> mean and sd:         0.3953546105        0.3129963157 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4007300038        0.3261068265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7256611508        2.5907805052       -2.6329292412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        517 E=    -119.638816037281     steps=  107 RMS= 0.71088E-02 Markov E=    -120.759731107929     t=       32.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        518 E=    -120.097507517407     steps=  121 RMS= 0.62643E-02 Markov E=    -120.759731107929     t=       32.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        519 E=    -119.951253182363     steps=   88 RMS= 0.70525E-02 Markov E=    -120.759731107929     t=       32.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        520 E=    -120.484142939466     steps=   83 RMS= 0.77422E-02 Markov E=    -120.759731107929     t=       32.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        521 E=    -120.759999612781     steps=   61 RMS= 0.70593E-02 Markov E=    -120.759731107929     t=       33.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        522 E=    -119.790509342614     steps=  130 RMS= 0.48446E-02 Markov E=    -120.759999612781     t=       33.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        523 E=    -120.122058877564     steps=   80 RMS= 0.67271E-02 Markov E=    -120.759999612781     t=       33.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        524 E=    -119.764642512248     steps=   89 RMS= 0.73622E-02 Markov E=    -120.759999612781     t=       33.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        525 E=    -120.759216917053     steps=   62 RMS= 0.71960E-02 Markov E=    -120.759999612781     t=       33.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        526 E=    -120.185684772814     steps=  176 RMS= 0.62404E-02 Markov E=    -120.759216917053     t=       33.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        527 E=    -118.884062479714     steps=   99 RMS= 0.77384E-02 Markov E=    -120.759216917053     t=       33.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        528 E=    -119.884883275494     steps=  106 RMS= 0.70045E-02 Markov E=    -120.759216917053     t=       33.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        529 E=    -120.250999497589     steps=  108 RMS= 0.75819E-02 Markov E=    -120.759216917053     t=       33.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        530 E=    -119.794151275103     steps=   98 RMS= 0.78453E-02 Markov E=    -120.759216917053     t=       33.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        531 E=    -120.607490347214     steps=   79 RMS= 0.71631E-02 Markov E=    -120.759216917053     t=       33.5
guidesymopt> initial guidesym value for identity orientation=    -19.80770390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97829775    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97829775     iterations=    17 aa    -0.112050         1.11201        -1.32392    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97829775     iterations=    16 aa      1.80515        -1.11503        0.220033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08107445     iterations=     9 aa     -1.97372        0.765857         1.66409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34628830     iterations=    16 aa    -0.130901E-01    0.821210         1.19648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16292233     iterations=    10 aa    -0.755373        -1.96440        -1.00298    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97829775     iterations=    10 aa      2.14604         1.32565         1.36843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06512479     iterations=    11 aa     0.804075        0.115921E-01     1.22639    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97829775     iterations=    12 aa    -0.523254        0.901931       -0.558292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88736331     iterations=     7 aa      1.21145         1.24791        -1.78649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34628830     iterations=    15 aa      2.79713        -1.23616         1.21465    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97829775     iterations=    19 aa     -3.11299       -0.995260        -1.59772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08107445     iterations=    15 aa     -1.30580       -0.906871        -1.54048    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97829775     iterations=    17 aa     -1.98824        -1.95098        -1.56957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89857682     iterations=     9 aa      2.07142        0.536778       -0.393782    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91738037     iterations=    14 aa     0.754031         2.10010        0.471214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88502874     iterations=     9 aa     0.251617       -0.189666        0.234266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69986334     iterations=     8 aa     0.463770        -1.90075         1.40966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35437195     iterations=    13 aa     0.444817        0.759072        0.113076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08107445     iterations=    11 aa      2.18213        0.425062        -1.82237    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97829775     iterations=    11 aa    -0.976139        0.383809        0.660793    
guidesymopt> BEST orientation guidesym value     -20.97829775     for aa    -0.5232543322        0.9019310645       -0.5582922883     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6074903     RMS=    0.7163106578E-02
guidesymcheck> mean and sd:         0.4054358667        0.3321277503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7119049243        1.7119049243       -3.4629753010
guidesymcheck> mean and sd:         0.4372305829        0.4106716547 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.8249471735        2.1392053340       -3.0830410450
      54        2.3046846519        2.9269699298       -3.0966974354
guidesymcheck> suggest replacing atom       54 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        532 E=     -120.0265127358 steps=   70 RMS= 0.61367E-02                               t=       33.6
guidesymcheck> suggest replacing atom       41 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        533 E=     -120.4197512449 steps=   98 RMS= 0.67819E-02                               t=       33.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        534 E=    -118.983753205894     steps=   99 RMS= 0.72389E-02 Markov E=    -120.607490347214     t=       33.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        535 E=    -119.250820821193     steps=   73 RMS= 0.78170E-02 Markov E=    -120.607490347214     t=       33.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        536 E=    -120.406937834535     steps=  127 RMS= 0.70413E-02 Markov E=    -120.607490347214     t=       33.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        537 E=    -120.582818602081     steps=   73 RMS= 0.79777E-02 Markov E=    -120.607490347214     t=       33.9
guidesymopt> initial guidesym value for identity orientation=    -19.77340444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05981728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95933535     iterations=    12 aa      1.27717        -2.37567        -1.84151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94353693     iterations=     7 aa    -0.215661       -0.362883        -2.84496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04427545     iterations=    10 aa     0.538935       -0.532496       -0.296025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80770851     iterations=     8 aa     0.589592        -1.02657        -1.54140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44061159     iterations=    11 aa     0.182591        0.820383        0.785576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95933535     iterations=    11 aa    -0.580703         2.23775         1.49211    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05981728     iterations=     9 aa     -1.14057       -0.511172         2.07833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21042102     iterations=    13 aa     0.928362       -0.422139        0.359804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10146350     iterations=     7 aa     0.153003         1.95923        0.735578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95933535     iterations=     7 aa      1.85309        -1.42355        -1.52734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68081125     iterations=     7 aa    -0.619666       -0.635522E-01    -2.02053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44061159     iterations=     7 aa    -0.346214        -2.35071        0.483921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01714756     iterations=    14 aa      1.09716         2.83198        0.807839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66375151     iterations=     9 aa      1.53722        0.835290         1.93749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34475987     iterations=     7 aa      2.25207       -0.440024        0.151360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17047636     iterations=     8 aa      1.08011        -1.43543        -1.80070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94353693     iterations=     9 aa     -2.85435        0.399108        0.214784    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44061159     iterations=     8 aa     0.282044        0.778853        0.543880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33376415     iterations=     8 aa      2.40180        0.636152         1.61573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66375151     iterations=    14 aa     0.964332         1.94463        -1.77779    
guidesymopt> BEST orientation guidesym value     -21.05981728     for aa     -1.140568281       -0.5111717775         2.078334794     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5828186     RMS=    0.7977682734E-02
guidesymcheck> mean and sd:         0.4402797247        0.3894163097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6227377753        1.6227377753       -2.7170272627
guidesymcheck> mean and sd:         0.4086881426        0.3240400771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4539028095        1.5527264204       -3.2037207731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        538 E=    -119.617467220884     steps=  156 RMS= 0.73158E-02 Markov E=    -120.582818602081     t=       34.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        539 E=    -119.572824268587     steps=   87 RMS= 0.68526E-02 Markov E=    -120.582818602081     t=       34.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        540 E=    -119.610070572749     steps=  138 RMS= 0.68555E-02 Markov E=    -120.582818602081     t=       34.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        541 E=    -119.330913332876     steps=  119 RMS= 0.66418E-02 Markov E=    -120.582818602081     t=       34.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        542 E=    -120.582650813518     steps=   73 RMS= 0.71448E-02 Markov E=    -120.582818602081     t=       34.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        543 E=    -119.791490216971     steps=  124 RMS= 0.62381E-02 Markov E=    -120.582650813518     t=       34.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        544 E=    -119.142899624326     steps=   75 RMS= 0.64397E-02 Markov E=    -120.582650813518     t=       34.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        545 E=    -119.142628872674     steps=   81 RMS= 0.65580E-02 Markov E=    -120.582650813518     t=       34.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        546 E=    -120.585520821742     steps=   55 RMS= 0.71744E-02 Markov E=    -120.582650813518     t=       34.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        547 E=    -119.464298571142     steps=  162 RMS= 0.60568E-02 Markov E=    -120.585520821742     t=       34.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        548 E=    -119.523142043069     steps=  127 RMS= 0.70132E-02 Markov E=    -120.585520821742     t=       34.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        549 E=    -119.264615833707     steps=  103 RMS= 0.61448E-02 Markov E=    -120.585520821742     t=       34.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        550 E=    -119.713892501272     steps=  120 RMS= 0.53107E-02 Markov E=    -120.585520821742     t=       34.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        551 E=    -119.959854058863     steps=  131 RMS= 0.57999E-02 Markov E=    -120.585520821742     t=       34.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        552 E=    -119.319437154971     steps=   74 RMS= 0.70795E-02 Markov E=    -120.585520821742     t=       34.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        553 E=    -120.279265569531     steps=   66 RMS= 0.78402E-02 Markov E=    -120.585520821742     t=       34.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        554 E=    -120.407443152625     steps=  126 RMS= 0.75501E-02 Markov E=    -120.585520821742     t=       34.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        555 E=    -120.583041666020     steps=   82 RMS= 0.74034E-02 Markov E=    -120.585520821742     t=       35.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        556 E=    -119.725760952156     steps=  118 RMS= 0.57829E-02 Markov E=    -120.583041666020     t=       35.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        557 E=    -119.972436840679     steps=   97 RMS= 0.77707E-02 Markov E=    -120.583041666020     t=       35.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        558 E=    -120.180989234910     steps=   78 RMS= 0.64690E-02 Markov E=    -120.583041666020     t=       35.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        559 E=    -119.394213684137     steps=  120 RMS= 0.58229E-02 Markov E=    -120.583041666020     t=       35.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        560 E=    -119.413699098878     steps=  144 RMS= 0.67653E-02 Markov E=    -120.583041666020     t=       35.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        561 E=    -120.582616195011     steps=  104 RMS= 0.61979E-02 Markov E=    -120.583041666020     t=       35.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        562 E=    -119.441066836110     steps=   98 RMS= 0.66033E-02 Markov E=    -120.582616195011     t=       35.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        563 E=    -120.075847309245     steps=  111 RMS= 0.78394E-02 Markov E=    -120.582616195011     t=       35.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        564 E=    -120.156124266547     steps=  109 RMS= 0.71440E-02 Markov E=    -120.582616195011     t=       35.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        565 E=    -120.164916939766     steps=  159 RMS= 0.78320E-02 Markov E=    -120.582616195011     t=       35.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        566 E=    -119.833402334333     steps=  132 RMS= 0.68326E-02 Markov E=    -120.582616195011     t=       35.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        567 E=    -120.060721419822     steps=   69 RMS= 0.74168E-02 Markov E=    -120.582616195011     t=       35.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        568 E=    -119.663188427800     steps=  183 RMS= 0.70097E-02 Markov E=    -120.582616195011     t=       35.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        569 E=    -120.583311209764     steps=   62 RMS= 0.73980E-02 Markov E=    -120.582616195011     t=       35.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        570 E=    -120.127707885497     steps=   82 RMS= 0.72183E-02 Markov E=    -120.583311209764     t=       36.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        571 E=    -119.711542497519     steps=  137 RMS= 0.67804E-02 Markov E=    -120.583311209764     t=       36.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        572 E=    -119.792052179838     steps=   54 RMS= 0.73565E-02 Markov E=    -120.583311209764     t=       36.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        573 E=    -120.585376243296     steps=   55 RMS= 0.60314E-02 Markov E=    -120.583311209764     t=       36.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        574 E=    -120.633804683093     steps=   97 RMS= 0.78575E-02 Markov E=    -120.585376243296     t=       36.2
guidesymopt> initial guidesym value for identity orientation=    -19.95317694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91326649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03705111     iterations=    16 aa    -0.569101       -0.944685        0.839342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62846455     iterations=    17 aa     0.953882        0.295100E-01    -1.71095    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91326649     iterations=    14 aa    -0.964615        -1.32292         2.92790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24717306     iterations=    14 aa    -0.553965       -0.151248         1.24101    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91326649     iterations=    13 aa      2.02182       -0.768016        0.455133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50296595     iterations=    19 aa     -2.34161        -1.44842         1.40620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62846455     iterations=    12 aa      1.04005       -0.604327        -2.70702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15388736     iterations=    18 aa    -0.983415        -1.15372        -1.10256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21742531     iterations=    13 aa      1.01327         2.01392        0.239027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24012162     iterations=    12 aa      1.46092       -0.603275        -1.02849    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28579169     iterations=     9 aa     0.829113E-01    -1.32942         1.17526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08301240     iterations=     9 aa      1.98431        0.156943       -0.656874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15388736     iterations=     8 aa      1.76501        0.925726        -1.49175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24717306     iterations=     9 aa      2.33626        -1.15465       -0.635899E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15388736     iterations=    18 aa     -2.08710        0.590518         1.80841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21742531     iterations=     9 aa     -1.07954        0.341020        -2.18016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21742531     iterations=    10 aa      2.28339        0.517999       -0.691472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91800737     iterations=     6 aa     -1.09879        -1.32054       -0.642671    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91326649     iterations=    12 aa     -1.14829       -0.594132         2.19489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03595360     iterations=     8 aa     0.405490        0.505315         2.70037    
guidesymopt> BEST orientation guidesym value     -20.91326649     for aa      2.021822871       -0.7680156994        0.4551330116     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6338047     RMS=    0.7857498132E-02
guidesymcheck> mean and sd:         0.4613895992        0.4109751760 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.6062095428        2.6062095428       -3.4854938671
guidesymcheck> mean and sd:         0.4535752563        0.3643715996 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7023184522        1.8734141996       -3.4027188048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        575 E=    -118.875987630811     steps=  102 RMS= 0.62498E-02 Markov E=    -120.633804683093     t=       36.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        576 E=    -119.240266324094     steps=  128 RMS= 0.59632E-02 Markov E=    -120.633804683093     t=       36.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        577 E=    -118.586901050838     steps=  118 RMS= 0.76851E-02 Markov E=    -120.633804683093     t=       36.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        578 E=    -119.363827860487     steps=   85 RMS= 0.72082E-02 Markov E=    -120.633804683093     t=       36.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        579 E=    -118.223902692812     steps=  104 RMS= 0.53513E-02 Markov E=    -120.633804683093     t=       36.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        580 E=    -119.114863286738     steps=   76 RMS= 0.69872E-02 Markov E=    -120.633804683093     t=       36.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        581 E=    -119.123595357317     steps=   70 RMS= 0.72478E-02 Markov E=    -120.633804683093     t=       36.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        582 E=    -119.099373046760     steps=  121 RMS= 0.54342E-02 Markov E=    -120.633804683093     t=       36.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        583 E=    -120.633928199147     steps=   61 RMS= 0.69609E-02 Markov E=    -120.633804683093     t=       36.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        584 E=    -120.161551225713     steps=   62 RMS= 0.72199E-02 Markov E=    -120.633928199147     t=       36.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        585 E=    -118.748372013026     steps=  142 RMS= 0.66734E-02 Markov E=    -120.633928199147     t=       36.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        586 E=    -119.477980600033     steps=  169 RMS= 0.70878E-02 Markov E=    -120.633928199147     t=       36.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        587 E=    -120.542668771252     steps=   79 RMS= 0.72699E-02 Markov E=    -120.633928199147     t=       37.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        588 E=    -120.021129984628     steps=  131 RMS= 0.73863E-02 Markov E=    -120.633928199147     t=       37.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        589 E=    -120.022693666647     steps=   63 RMS= 0.72412E-02 Markov E=    -120.633928199147     t=       37.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        590 E=    -120.705350676625     steps=   78 RMS= 0.68271E-02 Markov E=    -120.633928199147     t=       37.1
guidesymopt> initial guidesym value for identity orientation=    -19.94380819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74560119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39770683     iterations=     9 aa      1.02531        0.927051         2.45069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27958459     iterations=     7 aa     -1.51011        0.555487        -2.19808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76408418     iterations=     8 aa    -0.258700        -1.76745        0.875836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99614494     iterations=     9 aa     0.586619E-01   -0.306977E-01    0.932312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10700714     iterations=    17 aa     0.354086E-01    -2.46262        -2.53056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17006277     iterations=     9 aa      2.64218        0.108152        0.298059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10700714     iterations=    12 aa     -1.64288        0.440706       -0.827628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02293743     iterations=    16 aa     0.103794        -1.43706         1.80265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27958459     iterations=    13 aa      2.14893       -0.688136E-01    -1.27564    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74560119     iterations=    13 aa      1.31059        -1.75095       -0.422709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10700714     iterations=    11 aa     -1.65645        0.741143E-01   -0.500886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10700714     iterations=    10 aa    -0.508596        -1.80802         1.49573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52917834     iterations=    12 aa     0.681139        0.470558       -0.675979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52917834     iterations=    12 aa     0.129253        0.828176        0.854897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99614494     iterations=    10 aa     -3.09817       -0.238124        0.848053E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39770683     iterations=    16 aa      1.10914        0.200091         1.49598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96619623     iterations=     9 aa     0.607638E-01     1.34641       -0.360234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31273801     iterations=    13 aa    -0.228847         2.26536       -0.590106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09868826     iterations=     9 aa     0.755471        -1.27916        0.867852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02293743     iterations=    16 aa      1.95392        -1.03406        -1.35172    
guidesymopt> BEST orientation guidesym value     -20.74560119     for aa      1.310588202        -1.750952339       -0.4227087757     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7053507     RMS=    0.6827061029E-02
guidesymcheck> mean and sd:         0.4749693531        0.3759510153 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.2012606617        2.2012606617       -3.3865481701
guidesymcheck> mean and sd:         0.4570477422        0.3537439889 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7497165953        2.6868203746       -2.9868045442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        591 E=    -119.781572949993     steps=  128 RMS= 0.75951E-02 Markov E=    -120.705350676625     t=       37.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        592 E=    -120.474209398937     steps=  138 RMS= 0.66163E-02 Markov E=    -120.705350676625     t=       37.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        593 E=    -118.970893835980     steps=   78 RMS= 0.56622E-02 Markov E=    -120.705350676625     t=       37.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        594 E=    -120.808132301133     steps=  139 RMS= 0.61107E-02 Markov E=    -120.705350676625     t=       37.4
guidesymopt> initial guidesym value for identity orientation=    -19.93906035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10613924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85810024     iterations=     8 aa     0.327593         1.69901         1.68076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72814494     iterations=     8 aa      1.27959        0.258294        0.477314    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15261935     iterations=     9 aa    -0.224750         1.96510        0.841020    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59598484     iterations=    11 aa     -1.00227        0.335932        0.832084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10141507     iterations=     8 aa     0.155067        -1.11675        -1.31496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06274387     iterations=    12 aa     -1.46519        0.611144       -0.417274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15690794     iterations=    15 aa    -0.559712       -0.425084       -0.480096    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59598484     iterations=    13 aa     -1.12336       -0.935171         2.59153    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59598484     iterations=    10 aa     0.160241E-01     1.13243        -1.45230    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59598484     iterations=     9 aa    -0.576851E-01    -2.27348       -0.929191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17616702     iterations=    21 aa     -2.35719        0.898185        -1.27564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06274387     iterations=    14 aa     -1.57219       -0.222984        0.422497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15128223     iterations=     9 aa      1.56548        -1.60355       -0.514631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10141507     iterations=     9 aa    -0.910627        -1.20521        -2.64117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24750747     iterations=    12 aa     0.898895       -0.157484        -2.12456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24750747     iterations=    25 aa     0.371947        0.639966        0.178829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15128223     iterations=     7 aa     0.373114        -2.44037        -1.12164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95492146     iterations=     9 aa      2.29995        -1.27749        0.168930E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37172105     iterations=     8 aa     0.306485       -0.146610        0.681626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85810024     iterations=     9 aa     -1.22061        -1.21622        0.708508    
guidesymopt> BEST orientation guidesym value     -20.59598484     for aa     0.1602409501E-01     1.132434657        -1.452295198     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8081323     RMS=    0.6110742359E-02
guidesymcheck> mean and sd:         0.4464505024        0.3039705511 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4512672168        0.3239102368 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5121094461        2.0280617050       -3.4033353475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        595 E=    -120.070779780738     steps=   89 RMS= 0.65521E-02 Markov E=    -120.808132301133     t=       37.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        596 E=    -121.061398388795     steps=  101 RMS= 0.50551E-02 Markov E=    -120.808132301133     t=       37.6
guidesymopt> initial guidesym value for identity orientation=    -19.84324047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65644510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07347180     iterations=    13 aa     -1.83557       -0.453253        -1.97850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32665375     iterations=     7 aa     -1.13583        -1.14164        -2.86461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17852621     iterations=    15 aa     0.223177         1.02069        0.927846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45982592     iterations=     9 aa     -1.08569       -0.288233         2.38231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15660573     iterations=     6 aa     0.856460       -0.709562E-01    -1.99461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45982592     iterations=    10 aa     0.583299        0.872137        -2.09203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37114277     iterations=    15 aa    -0.681111E-01   -0.362174        -1.99238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32665375     iterations=    16 aa     0.538662       -0.887592       -0.592475    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65644510     iterations=     8 aa      1.13123         1.05627        -2.79434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09206865     iterations=    12 aa    -0.843277        0.431082E-01    -1.77872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06216189     iterations=    14 aa    -0.810490        -1.64626         1.83910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17852621     iterations=    14 aa     0.636481        0.776003        0.679006E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06216189     iterations=    15 aa    -0.588722        -1.84776         2.03575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18507479     iterations=    17 aa     -1.66280         2.13270         1.31957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17852621     iterations=    10 aa     0.965980        0.381698       -0.858279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32665375     iterations=    17 aa     0.925420       -0.454022        0.444157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19181001     iterations=    11 aa    -0.261302        -2.36364        0.907126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07347180     iterations=    17 aa     0.903928E-01     1.65248       -0.305151E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64840403     iterations=     9 aa    -0.529434        -1.69945        0.686896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18626138     iterations=    12 aa    -0.864273       -0.698139E-01     1.46172    
guidesymopt> BEST orientation guidesym value     -20.65644510     for aa      2.173815630       -0.4170737293        0.6918762224     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0613984     RMS=    0.5055106574E-02
guidesymcheck> mean and sd:         0.5055902503        0.4770880381 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.8032854296        2.8032854296       -3.6867339282
guidesymcheck> mean and sd:         0.4586434178        0.3543752217 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        597 E=    -121.097996825621     steps=   87 RMS= 0.75905E-02 Markov E=    -121.061398388795     t=       37.7
guidesymopt> initial guidesym value for identity orientation=    -19.89829198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78411060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89701219     iterations=    15 aa     0.319263        -2.20239         2.04058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12381287     iterations=    10 aa    -0.984151        0.618318        -2.39099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89701219     iterations=     8 aa      1.14111        -1.35466        -1.71886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31457587     iterations=    10 aa    -0.164017E-01    -1.02791        -1.20772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37360819     iterations=    11 aa      1.68790        0.933906       -0.617227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33756886     iterations=    27 aa     -2.19461        -1.10171       -0.446794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74918597     iterations=    11 aa     -1.69360       -0.648901       -0.726173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89701219     iterations=     7 aa     -1.03651        -1.43325         1.06201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78166698     iterations=    10 aa    -0.923368        0.743377E-01   -0.418395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12381287     iterations=    14 aa      2.36241       -0.992744        -1.09179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20150190     iterations=     8 aa     0.278112       -0.160057        0.442875    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78411060     iterations=    17 aa    -0.130688        -2.30778       -0.946062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02719257     iterations=    13 aa     0.802389E-01    -1.63733        0.517299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67272976     iterations=     6 aa      1.04194         1.81946        -1.07856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20150190     iterations=    16 aa     0.366166        0.201823         2.47191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95267025     iterations=     7 aa      1.53946       -0.406756       -0.508075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32202760     iterations=     7 aa      1.36045         2.23842        -1.45617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02719257     iterations=    11 aa    -0.740611E-01     1.54922        0.532339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11292888     iterations=     7 aa    -0.326481E-01   -0.124544        -1.56733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37360819     iterations=    12 aa      2.13519       -0.148315        -1.33747    
guidesymopt> BEST orientation guidesym value     -20.78411060     for aa    -0.1306882385        -2.307780660       -0.9460619947     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0979968     RMS=    0.7590511821E-02
guidesymcheck> mean and sd:         0.4926956641        0.4774938747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.8941112180        2.8941112180       -3.6134563336
guidesymcheck> mean and sd:         0.4472118881        0.3503974789 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        598 E=    -121.128805723956     steps=   85 RMS= 0.79561E-02 Markov E=    -121.097996825621     t=       37.8
guidesymopt> initial guidesym value for identity orientation=    -19.89950118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85715991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18152606     iterations=     6 aa     0.338404       -0.776502E-01     1.13579    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85715991     iterations=     9 aa    -0.628769        0.821364       -0.218517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85715991     iterations=    13 aa     -1.19244       -0.594100         2.23543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25772836     iterations=    12 aa     0.753081       -0.763634       -0.733688E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23165977     iterations=     7 aa      1.11465        0.198758E-01     1.82379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10905089     iterations=     8 aa    -0.870894         1.70143        -1.77636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94573602     iterations=    13 aa     0.163110        -1.49378        -1.19750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89952991     iterations=    10 aa      1.06428        0.478318        0.887613    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85715991     iterations=    11 aa    -0.808196        0.645794        0.223970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58691459     iterations=    13 aa      2.35436       -0.610471E-01   -0.818948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90095162     iterations=     8 aa    -0.179313         1.78372       -0.653183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18152606     iterations=     8 aa     0.385419        0.105569         2.10974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05935493     iterations=    12 aa      1.94305        -1.82896       -0.251365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89952991     iterations=    13 aa     -1.87332        0.818535       -0.423164    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85715991     iterations=    10 aa    -0.955382        0.443577        0.658612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59679604     iterations=    41 aa      1.04142        0.259881        -1.20553    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85715991     iterations=     8 aa     -1.14991       -0.912355         2.57370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41064123     iterations=    30 aa      1.34098        0.881488        -2.44326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41064123     iterations=    10 aa    -0.259045        -2.04874       -0.733439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77599196     iterations=     9 aa     0.569119        -2.67966        0.103669    
guidesymopt> BEST orientation guidesym value     -20.85715991     for aa    -0.6287693006        0.8213640332       -0.2185170163     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1288057     RMS=    0.7956076618E-02
guidesymcheck> mean and sd:         0.4309904539        0.3266534312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4385173850        0.3959607551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4643488165        3.7276510551       -3.0179322937
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        599 E=    -120.271694260629     steps=   67 RMS= 0.75141E-02 Markov E=    -121.128805723956     t=       37.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        600 E=    -120.321327673428     steps=  105 RMS= 0.71471E-02 Markov E=    -121.128805723956     t=       37.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        601 E=    -120.207506723381     steps=   80 RMS= 0.74476E-02 Markov E=    -121.128805723956     t=       37.9
guidesymopt> initial guidesym value for identity orientation=    -19.94583489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06976063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19832391     iterations=     9 aa     0.426325         1.43628        0.326641E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26158959     iterations=    10 aa     0.534766       -0.939375       -0.524841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15944197     iterations=    16 aa     -2.15760         1.28477         1.82721    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26158959     iterations=    11 aa     -1.10995        -1.15357        -2.71054    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42761542     iterations=    11 aa    -0.492249E-01     1.01410         1.40904    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85285190     iterations=     9 aa     -1.01942        -2.18592        -1.27299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36627936     iterations=     7 aa    -0.734343         1.04757         2.81751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01462651     iterations=     8 aa    -0.366131E-01    -1.47372       -0.246192    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29335934     iterations=     9 aa      1.69677        0.773186       -0.189053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86925163     iterations=    13 aa     0.188273        -1.28994       -0.428705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92297290     iterations=     8 aa    -0.272120        0.255753         2.40263    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85285190     iterations=    19 aa    -0.806784        0.677619        0.291559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99570548     iterations=     7 aa    -0.366144        -1.24012         2.16468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05677357     iterations=    13 aa     0.216722       -0.176211        0.115297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04757488     iterations=    26 aa     0.997359        0.574945        0.913153    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85285190     iterations=    15 aa     -1.19078       -0.479373E-01     1.61242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36627936     iterations=    12 aa     0.903573        0.272955E-01    -1.13621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19832391     iterations=    11 aa     0.742973         1.31123       -0.332637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26158959     iterations=    10 aa      1.18475        0.767871E-01     1.47954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05897031     iterations=     7 aa      1.65243         2.43055        0.719142    
guidesymopt> BEST orientation guidesym value     -20.85285190     for aa     -1.019423193        -2.185921120        -1.272986045     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2075067     RMS=    0.7447585435E-02
guidesymcheck> mean and sd:         0.4438321781        0.4054543174 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8372978294        1.8372978294       -3.7087904333
      15        2.2081418870        2.2081418870       -3.2395539674
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        602 E=     -119.7759959754 steps=   90 RMS= 0.70823E-02                               t=       38.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        603 E=     -118.8455710910 steps=   70 RMS= 0.71689E-02                               t=       38.1
guidesymcheck> mean and sd:         0.4400207109        0.3694881761 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6398019385        1.6721732798       -3.4827836732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        604 E=    -120.330086846649     steps=   81 RMS= 0.71839E-02 Markov E=    -120.207506723381     t=       38.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.79285631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27987976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02612039     iterations=     7 aa      2.08445        -2.07685       -0.416948E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93395436     iterations=    19 aa     -2.01679       -0.463568         1.16300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71752113     iterations=    11 aa     0.846383         1.10636       -0.929486E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24143472     iterations=    18 aa     0.575961       -0.615955       -0.124201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97065655     iterations=    11 aa     0.925912E-01   -0.113727        0.667995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85795409     iterations=     6 aa     -2.37987         1.15765       -0.260786E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97065655     iterations=    10 aa    -0.175896       -0.102382        -2.77829    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82631645     iterations=     8 aa      2.34421        0.436963         1.18464    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82631645     iterations=    14 aa     -1.21941       -0.252250         1.94682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27987976     iterations=    12 aa    -0.271485        -1.09848         1.02938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24143472     iterations=    10 aa     -2.12264        -1.80307         1.24019    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82631645     iterations=    13 aa     -2.40196        -1.52040        -1.59897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93530108     iterations=    18 aa    -0.913753        -1.45711         1.67295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22249371     iterations=    19 aa     -1.38141         1.62827        0.142869E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82631645     iterations=    31 aa     -1.15930        -1.16122         2.88107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71752113     iterations=     9 aa      1.42776        0.425642        -1.12617    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82631645     iterations=    16 aa     -1.10895        0.168821         1.32522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30739361     iterations=    15 aa      1.98680       -0.238680       -0.940476    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82631645     iterations=    17 aa      1.38320        -1.59425        0.340002E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22249371     iterations=    14 aa     0.782322       -0.642111        0.351083    
guidesymopt> BEST orientation guidesym value     -20.82631645     for aa     -1.108947459        0.1688212007         1.325221203     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3300868     RMS=    0.7183903351E-02
guidesymcheck> mean and sd:         0.4693128050        0.4482195162 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4597707777        0.4289571010 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9198825840        1.9611605225       -3.7565297066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        605 E=    -118.746333499901     steps=   73 RMS= 0.64679E-02 Markov E=    -120.330086846649     t=       38.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        606 E=    -120.461030084986     steps=   86 RMS= 0.77095E-02 Markov E=    -120.330086846649     t=       38.2
guidesymopt> initial guidesym value for identity orientation=    -19.67765074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64887152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09845464     iterations=     8 aa      1.71492        -1.27726       -0.339122    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64887152     iterations=    10 aa     0.991836        -1.85374       -0.258472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13440006     iterations=    20 aa    -0.237555       -0.973718         1.19337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92443969     iterations=    17 aa     -1.40746         1.17255       -0.243149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21251612     iterations=    13 aa     -1.25493        0.975425        -2.08123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20265654     iterations=    10 aa     0.135912       -0.858568        -1.23158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99028959     iterations=     6 aa      2.02945        -1.71340       -0.282067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84776571     iterations=    12 aa    -0.366621        -1.08745         2.29775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80893679     iterations=    10 aa      1.49659       -0.175759         1.48928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20265654     iterations=    18 aa     0.341033E-01     2.47872       -0.782008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83228197     iterations=    11 aa      1.60658         1.56664        -2.22401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75998886     iterations=     7 aa    -0.534032         2.27875       -0.118620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78875549     iterations=    15 aa     -1.80362       -0.949120        -1.46477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81997157     iterations=    11 aa    -0.490010        -1.65646        0.115382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14125523     iterations=    14 aa     0.430973       -0.929426       -0.448658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75743333     iterations=    12 aa     -1.70083       -0.669517       -0.941627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81997157     iterations=    14 aa      1.65139        0.236775        -1.70332    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64887152     iterations=    11 aa      1.06666        -1.80742       -0.208096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81997157     iterations=     9 aa      1.86994       -0.447089        -2.22770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14125523     iterations=    14 aa     -2.26595        0.210198        0.906053    
guidesymopt> BEST orientation guidesym value     -20.64887152     for aa     0.9918357336        -1.853741947       -0.2584716947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4610301     RMS=    0.7709497469E-02
guidesymcheck> mean and sd:         0.4658379150        0.4005247625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.7454277626        1.7454277626       -3.6111969006
guidesymcheck> mean and sd:         0.4908962308        0.4611588725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.2264078632        3.8682665925       -2.7825435078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        607 E=    -118.912199571300     steps=  161 RMS= 0.63451E-02 Markov E=    -120.461030084986     t=       38.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        608 E=    -120.024973180481     steps=   76 RMS= 0.70686E-02 Markov E=    -120.461030084986     t=       38.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        609 E=    -120.494989330665     steps=   95 RMS= 0.60209E-02 Markov E=    -120.461030084986     t=       38.5
guidesymopt> initial guidesym value for identity orientation=    -19.43264816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11386069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85367109     iterations=    13 aa     0.492669       -0.190633        0.274943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75428910     iterations=     8 aa     0.245205       -0.150896E-01    -1.79194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05635448     iterations=    10 aa      1.31627         2.30523        -1.16845    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24362172     iterations=    10 aa     0.340905        -2.29952       -0.803289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74782019     iterations=     8 aa     -1.34564       -0.324359        -1.52311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71144624     iterations=    13 aa     -2.05650        0.133221        -1.28903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99885928     iterations=    11 aa    -0.991738       -0.322080         1.23510    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.31119219     iterations=    12 aa    -0.215190         1.08257         1.81051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05635448     iterations=    11 aa     -2.43809       -0.814064E-01    0.838316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87983956     iterations=    10 aa    -0.879123         2.25144        0.877874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99885928     iterations=    11 aa    -0.902685        0.356517       -0.286434E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.31119219     iterations=    18 aa     -1.59191         2.52545        -1.48690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95563101     iterations=    15 aa     0.135435        -1.45388        0.397480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11386069     iterations=    18 aa     -1.51756         1.47890        0.167212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74527812     iterations=     7 aa     0.894809       -0.631664       -0.700444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79191499     iterations=     7 aa     -1.75971        0.819390       -0.970463    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.33206202     iterations=    26 aa      1.71444         2.44804         1.61029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99885928     iterations=     8 aa      1.86298         1.57051         1.12148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70539071     iterations=    10 aa      1.05302        -2.33479        0.546265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11386069     iterations=    17 aa      1.16525       -0.206683E-01     1.61232    
guidesymopt> BEST orientation guidesym value     -20.33206202     for aa      1.714439908         2.448037960         1.610286671     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4949893     RMS=    0.6020940189E-02
guidesymcheck> mean and sd:         0.4949447951        0.3916016898 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6769715417        1.6769715417       -3.2371022666
      26        1.7660515427        1.7660515427       -3.7043176815
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        610 E=     -119.3378196393 steps=   82 RMS= 0.63177E-02                               t=       38.6
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        611 E=     -120.3946790207 steps=   67 RMS= 0.64083E-02                               t=       38.6
guidesymcheck> mean and sd:         0.5229429385        0.4560370499 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9434213301        2.4617820652       -3.5434025452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        612 E=    -119.398417104558     steps=   80 RMS= 0.70409E-02 Markov E=    -120.494989330665     t=       38.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        613 E=    -120.494843529314     steps=   93 RMS= 0.62499E-02 Markov E=    -120.494989330665     t=       38.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        614 E=    -119.756151454938     steps=   77 RMS= 0.75790E-02 Markov E=    -120.494843529314     t=       38.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        615 E=    -120.688041582022     steps=  135 RMS= 0.61871E-02 Markov E=    -120.494843529314     t=       38.8
guidesymopt> initial guidesym value for identity orientation=    -19.74759762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79011698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64585115     iterations=    11 aa      1.33410        0.827062        -2.57534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37456975     iterations=     9 aa     0.969206        0.131641        -1.66721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19846143     iterations=    19 aa    -0.695837       -0.628513       -0.301305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91151723     iterations=    10 aa      1.28107         1.59567         1.64981    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79011698     iterations=     8 aa      2.39739        0.767704         1.28229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30531622     iterations=    11 aa    -0.958829        0.656965        -2.29457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02932054     iterations=     8 aa      1.98538        0.252979         1.01791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91151723     iterations=    10 aa     -1.13567        0.934542       -0.667725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03101726     iterations=    13 aa    -0.614884         3.19315       -0.227134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37456975     iterations=    11 aa     0.178244        0.856014        0.627305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72663356     iterations=     6 aa     -1.50538         2.41323        0.387611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12098150     iterations=    29 aa    -0.417741       -0.948668        -2.14648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25275632     iterations=    18 aa     -2.06663        0.269960        -2.26682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87635373     iterations=    10 aa     -1.00006       -0.809217         1.81661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88060727     iterations=    10 aa    -0.127164        0.165652       -0.488670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25275632     iterations=    14 aa      1.84198        0.602707        -1.57219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25275632     iterations=    14 aa     -1.81714       -0.313744        -1.89039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00522374     iterations=    10 aa     -2.00852         1.30475       -0.393114E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12098150     iterations=    16 aa     0.845545       -0.228333         1.06578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64585115     iterations=     6 aa     -1.18069        0.301938         1.49158    
guidesymopt> BEST orientation guidesym value     -20.79011698     for aa      1.291966332        -1.720270771       -0.4464217937E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6880416     RMS=    0.6187136281E-02
guidesymcheck> mean and sd:         0.4202020064        0.3649927744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3054010535        2.3054010535       -3.5865589444
guidesymcheck> mean and sd:         0.4431076123        0.3754703689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.9123366242        2.0086267217       -3.5369003277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        616 E=    -119.999249129591     steps=  109 RMS= 0.41421E-02 Markov E=    -120.688041582022     t=       38.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        617 E=    -120.030647621675     steps=   92 RMS= 0.55521E-02 Markov E=    -120.688041582022     t=       39.0
guidesymopt> initial guidesym value for identity orientation=    -19.93546283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65486607    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65486607     iterations=    17 aa     0.550762       -0.654461       -0.202634    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10949418     iterations=     9 aa    -0.329889       -0.588612         2.64204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10949418     iterations=    21 aa    -0.471829       -0.283045         1.63773    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66042619     iterations=    19 aa     0.853590         1.07807        -2.26686    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63349124     iterations=    21 aa     -1.14067       -0.654643         2.31203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15856930     iterations=    14 aa     -1.94112        0.151766        -2.43575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65486607     iterations=    16 aa    -0.655211         2.25517       -0.535206    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69373879     iterations=     7 aa     -2.39327       -0.432845       -0.955297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66042619     iterations=    15 aa    -0.857464        0.640796        0.565406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24239988     iterations=     9 aa      1.89103        -2.42882        0.329909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83116031     iterations=     8 aa     -1.00693        -1.07399        -1.56859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61245574     iterations=    25 aa    -0.105682       -0.851692        0.674884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66042619     iterations=    14 aa    -0.452388        -2.19952       -0.955226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04686042     iterations=    11 aa     0.594175         1.47933         1.58703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65486607     iterations=    16 aa     -1.69120         1.54093        0.253084E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66042619     iterations=    16 aa      1.47076        -1.48941        0.197350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24239988     iterations=     6 aa     0.177387        0.130867       -0.473287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65486607     iterations=    10 aa     -2.41606        0.812278E-02    0.757043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65486607     iterations=    22 aa     0.968366        0.159433         1.72493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65486607     iterations=    11 aa     0.969295        0.602310         2.42988    
guidesymopt> BEST orientation guidesym value     -20.69373879     for aa     -2.393269210       -0.4328448233       -0.9552972985     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0306476     RMS=    0.5552064247E-02
guidesymcheck> mean and sd:         0.4891522495        0.3878339513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6650629459        1.6650629459       -3.6018346871
guidesymcheck> mean and sd:         0.5217055618        0.4518224582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.9575257816        2.5184652272       -3.3846273983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        618 E=    -119.744887485313     steps=   86 RMS= 0.72553E-02 Markov E=    -120.030647621675     t=       39.1
guidesymopt> initial guidesym value for identity orientation=    -19.88986304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64403454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96045956     iterations=    10 aa     0.344865         1.62964         1.53657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66071027     iterations=    15 aa     0.804182         2.11937        0.152321    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93554212     iterations=     7 aa      1.22086        -2.19841        0.986012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49369629     iterations=    24 aa      1.79859         1.62497         1.63318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05531286     iterations=     8 aa     0.722964       -0.319096        -1.49205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21184551     iterations=     7 aa      1.39018         2.12422        -1.88677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64403454     iterations=    15 aa     -2.43722        0.191187E-01    0.603982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04401235     iterations=    12 aa      3.10943       -0.191493       -0.321291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38198625     iterations=    18 aa      1.19618         1.44299         1.33679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33499770     iterations=     8 aa    -0.795594         1.39222        0.774151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12836132     iterations=    22 aa     0.457785         1.84386         1.35356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90047835     iterations=     7 aa      1.01722         1.66068        -1.21656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64247311     iterations=    19 aa      2.41121       -0.348279       -0.904191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97882253     iterations=     7 aa      1.04369       -0.663754         1.67266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26888533     iterations=     8 aa     -1.77588         1.04650       -0.528698    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93554212     iterations=    11 aa    -0.931316E-01    -2.32694        0.488657    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93554212     iterations=     8 aa     0.241270        0.835537        0.435764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66071027     iterations=    17 aa    -0.685013       -0.580270       -0.675903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12836132     iterations=    15 aa      1.32552         1.08258        0.437104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21184551     iterations=    15 aa      1.31020        0.821199         1.87366    
guidesymopt> BEST orientation guidesym value     -20.93554212     for aa     0.2412704933        0.8355366518        0.4357640519     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7448875     RMS=    0.7255308951E-02
guidesymcheck> mean and sd:         0.4914054978        0.5042759259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.7143630727        2.7143630727       -3.4638170290
guidesymcheck> mean and sd:         0.4433631679        0.3979816920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8524893612        1.9701707440       -3.4161388810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        619 E=    -119.244578355961     steps=  107 RMS= 0.73387E-02 Markov E=    -119.744887485313     t=       39.2
guidesymopt> initial guidesym value for identity orientation=    -20.29483393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12322144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76852373     iterations=     7 aa     -1.22121        0.240446        -1.57434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83453656     iterations=    15 aa    -0.320685       -0.788683         1.10926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35003903     iterations=     8 aa     0.343750         2.81496        0.956031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94871013     iterations=    10 aa    -0.386710       -0.800332        0.422104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34594818     iterations=    11 aa     -1.57165         1.05701        0.105879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36695972     iterations=     6 aa     0.462837         1.82654        -1.13657    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12322144     iterations=    13 aa     -2.34310       -0.451013       -0.748067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96823594     iterations=    11 aa    -0.174337       -0.852857        -1.77555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35003903     iterations=    13 aa     0.256010        -2.97135        -1.03221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54169489     iterations=    18 aa    -0.878436E-01    0.281349         1.73004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36695972     iterations=     8 aa    -0.157951        -1.48510        -1.06882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54169489     iterations=    13 aa      3.23391       -0.240218        0.371991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44819849     iterations=     7 aa     -1.59167        -1.53048         1.05832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87272132     iterations=    27 aa      2.04167       -0.895043E-01    0.822865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44819849     iterations=     7 aa     -1.79411        -1.15630        0.839797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96823594     iterations=    12 aa     0.439948       -0.613187       -0.217651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35003903     iterations=     8 aa    -0.561427        0.491599        -1.58638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44808919     iterations=    21 aa     0.129990        -1.56779        0.149667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54169489     iterations=    10 aa      1.86833        -2.38897        0.372548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31953079     iterations=     8 aa    -0.957670        -1.77447         2.08046    
guidesymopt> BEST orientation guidesym value     -21.12322144     for aa     -2.343102800       -0.4510125217       -0.7480667353     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.2445784     RMS=    0.7338690468E-02
guidesymcheck> mean and sd:         0.4248624661        0.3272039765 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5164064305        1.5164064305       -3.0331902738
guidesymcheck> mean and sd:         0.4329471059        0.3404859453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7727425601        3.0377929596       -3.0834877085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        620 E=    -119.746273830134     steps=  163 RMS= 0.75994E-02 Markov E=    -119.244578355961     t=       39.3
guidesymopt> initial guidesym value for identity orientation=    -20.33817666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00238046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61284167     iterations=    10 aa    -0.810824E-02     1.05456        -1.74757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23898482     iterations=     6 aa     -1.97159        -1.00166        0.196070    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00238046     iterations=    16 aa      3.02412        -1.02121         1.38505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18870291     iterations=     9 aa      1.57724         1.00360        -1.01474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47475070     iterations=     7 aa      1.59965       -0.669911       -0.435239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35665849     iterations=    12 aa      2.32836        -1.28641         2.14160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88395328     iterations=    12 aa     0.674568       -0.383881        0.444767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66505917     iterations=    16 aa     0.392247        -3.10551        -1.37699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81509643     iterations=     8 aa      1.10181         1.98423        0.126990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81509643     iterations=     7 aa      2.46522        -1.09085        -1.23338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88395328     iterations=    23 aa     0.288820         1.83828         3.80475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35665849     iterations=    14 aa      1.05207        0.897376       -0.240513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35665849     iterations=    15 aa    -0.537553        -1.72077        0.603103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35665849     iterations=     9 aa      1.16528        -1.84354         1.72439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25421442     iterations=     7 aa     0.833444         2.05306       -0.818271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35665849     iterations=    17 aa      1.56223        -1.04293        -2.25908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23050034     iterations=    21 aa    -0.749549         2.19429        -1.69116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16422891     iterations=     8 aa     -1.53704        0.903675        0.854866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09949427     iterations=     7 aa    -0.362668       -0.270157        -1.78002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25421442     iterations=     9 aa     -1.20324       -0.711727        -2.38205    
guidesymopt> BEST orientation guidesym value     -21.00238046     for aa      3.024121617        -1.021209031         1.385049894     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7462738     RMS=    0.7599393749E-02
guidesymcheck> mean and sd:         0.4162075672        0.3056052407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7393357289        1.7393357289       -3.1753885197
guidesymcheck> mean and sd:         0.4320121770        0.3218526400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5188345717        2.3138484520       -3.6423035384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        621 E=    -120.030096172633     steps=   68 RMS= 0.74466E-02 Markov E=    -119.746273830134     t=       39.4
guidesymopt> initial guidesym value for identity orientation=    -20.36623556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53065749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17595228     iterations=    20 aa     0.775954       -0.574062        -1.78683    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73443502     iterations=     8 aa      2.33240        0.300210       -0.771351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13125914     iterations=    19 aa    -0.515939        -3.29297       -0.356052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26624220     iterations=    11 aa      2.89849        0.784208        -1.65188    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73443502     iterations=    13 aa    -0.246379       -0.907826        0.825713    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13992930     iterations=    15 aa     -1.23928        -1.88844        0.180914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73443502     iterations=    11 aa     -1.79923         2.03655         1.31983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63573567     iterations=    12 aa      2.01483         1.09856        0.377231E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42128835     iterations=    10 aa     -1.30076       -0.792821         1.05845    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13992930     iterations=    12 aa    -0.655809        -2.20413        0.486823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69185190     iterations=    10 aa     0.736503       -0.327443        0.534666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30654080     iterations=    12 aa     -1.02682        -1.86949         1.24563    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13992930     iterations=     7 aa     0.293608        0.866285        0.788047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42128835     iterations=    13 aa     0.500804E-01     1.98979        -2.27659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17421234     iterations=     9 aa    -0.385690         1.75467        0.735208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52521655     iterations=    11 aa      1.36393         1.08003        -2.55304    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08776229     iterations=     8 aa    -0.379167         1.65552       -0.236397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27740971     iterations=    10 aa     0.968589        -1.89629        0.112737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69185190     iterations=    14 aa     0.874493        0.628869E-01     1.45613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73443502     iterations=    13 aa     -1.42555         2.19589         1.23180    
guidesymopt> BEST orientation guidesym value     -21.13992930     for aa    -0.6558094049        -2.204133381        0.4868229941     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0300962     RMS=    0.7446587910E-02
guidesymcheck> mean and sd:         0.4257184277        0.3537159289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9254738351        1.9254738351       -3.2099166199
guidesymcheck> mean and sd:         0.4271040541        0.3557692786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7235403491        1.7942655927       -3.9071932984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        622 E=    -120.174529640206     steps=   81 RMS= 0.49716E-02 Markov E=    -120.030096172633     t=       39.4
guidesymopt> initial guidesym value for identity orientation=    -20.16028497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32264428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25793676     iterations=    10 aa    -0.660748        -1.01571        0.161096    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83342571     iterations=     9 aa     -2.36021       -0.285185       -0.688439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32035259     iterations=    10 aa      1.56844        0.663413E-01    0.236312E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28059989     iterations=    15 aa     -2.34661         1.63364         1.71250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18228453     iterations=    10 aa     0.903982E-01     1.13134        -1.73926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46901354     iterations=     7 aa      2.41001       -0.444632       -0.993315    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83342571     iterations=    19 aa     -2.41990        0.157220E-01   -0.805391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46901354     iterations=    19 aa     -1.02517        0.810314E-01    -1.61059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46901354     iterations=    23 aa     0.322758        -1.04933         1.97409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17277223     iterations=    13 aa      1.60535         1.09259        -1.23600    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83342571     iterations=    13 aa     -1.31015        -1.86748        0.170025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04421131     iterations=    12 aa      1.94795         1.77044        0.542592    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83342571     iterations=    15 aa     -1.59739        -1.62054       -0.474908E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85100821     iterations=    15 aa     -2.73288        0.610943        0.858722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99798996     iterations=    13 aa     0.685792         1.05252         1.59133    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83342571     iterations=    12 aa     0.355570        0.809438        0.673257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43049895     iterations=     8 aa     -1.20369        -1.95843        -1.48199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53101991     iterations=    15 aa     0.109563       -0.873378        -1.38495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53101991     iterations=    10 aa     0.571373       -0.570049       -0.139939    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83342571     iterations=    19 aa     0.702886        0.512605       -0.312770    
guidesymopt> BEST orientation guidesym value     -20.83342571     for aa     -1.310151238        -1.867480953        0.1700249480     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1745296     RMS=    0.4971595775E-02
guidesymcheck> mean and sd:         0.4688320109        0.4372466192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.4356407378        2.4356407378       -3.3309407963
guidesymcheck> mean and sd:         0.4509119070        0.3921236009 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.6783403698        2.0654700661       -3.6248528321
      60        1.8039115597        1.8739017101       -3.7742408670
guidesymcheck> suggest replacing atom       60 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        623 E=     -120.1682412255 steps=   81 RMS= 0.71643E-02                               t=       39.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        624 E=     -119.3848493871 steps=   90 RMS= 0.79695E-02                               t=       39.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        625 E=    -120.043056374204     steps=  222 RMS= 0.79462E-02 Markov E=    -120.174529640206     t=       39.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        626 E=    -120.184666078207     steps=   75 RMS= 0.70785E-02 Markov E=    -120.174529640206     t=       39.7
guidesymopt> initial guidesym value for identity orientation=    -19.79338604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55044328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79967645     iterations=    13 aa    -0.108250       -0.147063        0.165718    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55044328     iterations=    10 aa    -0.916680       -0.248235       -0.936137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94465208     iterations=    15 aa     -1.25285       -0.184376       -0.363086    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85819619     iterations=     7 aa     0.218343        0.885989        0.984766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94465208     iterations=     7 aa     -1.24720        0.611380        -1.38530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40091174     iterations=    14 aa     -1.41327       -0.238945         1.77115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40091174     iterations=    11 aa    -0.805349        -2.05779        -1.35356    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85819619     iterations=     6 aa      1.00395       -0.662276        -2.53378    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90296499     iterations=     8 aa      2.77387       -0.198751       -0.283629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06549552     iterations=    14 aa     -1.59014         1.21005         1.45685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75278181     iterations=    14 aa    -0.349460        -1.49370       -0.932985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07955050     iterations=    11 aa      1.00608        0.587451       -0.308075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40091174     iterations=    16 aa    -0.993674        0.719934        0.421474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18242582     iterations=    10 aa      3.22645        0.867891        0.145604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13602391     iterations=     8 aa      2.43024       -0.276143         1.00539    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85819619     iterations=     9 aa      1.00743       -0.633416        -2.49611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40091174     iterations=    17 aa     0.651292        -1.84401       -0.483228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83302241     iterations=    11 aa    -0.782949         2.61278        -1.50734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18242582     iterations=     6 aa    -0.186168        0.273937         2.98346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55044328     iterations=     8 aa      2.21233        0.583845       -0.549126    
guidesymopt> BEST orientation guidesym value     -20.85819619     for aa     0.2183432144        0.8859892357        0.9847656973     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1846661     RMS=    0.7078483358E-02
guidesymcheck> mean and sd:         0.4379852526        0.3926732884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7612674049        1.7612674049       -3.6581932798
guidesymcheck> mean and sd:         0.4265549354        0.3667803260 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        627 E=    -120.453017095001     steps=   75 RMS= 0.58767E-02 Markov E=    -120.184666078207     t=       39.8
guidesymopt> initial guidesym value for identity orientation=    -20.01100402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55584928    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97791295     iterations=    15 aa     -1.62873        -1.57806       -0.100468E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97791295     iterations=    18 aa    -0.247068        -2.36038        0.703261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05543711     iterations=    11 aa    -0.276944E-01    -1.67233         2.17688    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97791295     iterations=    23 aa     -1.73021         2.41886        -1.37148    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97791295     iterations=    12 aa     -1.58361        -1.62342        0.198290E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87557626     iterations=    10 aa     -2.28134        -1.41850        0.650326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81993401     iterations=    12 aa    -0.781939        0.509481        -1.29273    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97791295     iterations=    11 aa     -2.43265        0.578496       -0.990430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23503469     iterations=    11 aa    -0.929834        -1.26810       -0.815875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26206542     iterations=    13 aa     0.358415E-01    -2.36767       -0.801370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55584928     iterations=    11 aa      2.35397        -1.05541        -1.10444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00072683     iterations=    15 aa     0.604703E-01   -0.609710         1.50821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20976719     iterations=    10 aa     -2.04456        0.483473        0.358758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23503469     iterations=    11 aa     -1.57827       -0.752261        -1.56106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94062828     iterations=     9 aa      1.32115       -0.853471       -0.713875    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97791295     iterations=     8 aa    -0.534891        -2.27564        0.580661    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97791295     iterations=     9 aa     -2.42918        0.235892       -0.875447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20976719     iterations=    16 aa     0.259929        -1.14941        -1.47030    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97791295     iterations=    12 aa     0.384132        0.803378        0.646152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23977994     iterations=    11 aa     -1.06631       -0.894740        -2.65171    
guidesymopt> BEST orientation guidesym value     -20.97791295     for aa     -2.432648391        0.5784964368       -0.9904299874     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4530171     RMS=    0.5876720283E-02
guidesymcheck> mean and sd:         0.3938283676        0.3844077880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7844076186        1.7844076186       -3.9444313144
guidesymcheck> mean and sd:         0.4168366317        0.3987848406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7198583475        2.0494271690       -3.7072144631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        628 E=    -118.879273017204     steps=   84 RMS= 0.74607E-02 Markov E=    -120.453017095001     t=       39.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        629 E=    -120.158806588906     steps=   74 RMS= 0.35913E-02 Markov E=    -120.453017095001     t=       39.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        630 E=    -118.822794528188     steps=  147 RMS= 0.73555E-02 Markov E=    -120.453017095001     t=       40.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        631 E=    -119.999932636323     steps=  124 RMS= 0.72568E-02 Markov E=    -120.453017095001     t=       40.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        632 E=    -120.077059849171     steps=   93 RMS= 0.60926E-02 Markov E=    -120.453017095001     t=       40.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        633 E=    -118.916064659068     steps=  212 RMS= 0.65890E-02 Markov E=    -120.453017095001     t=       40.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        634 E=    -119.712090675180     steps=   90 RMS= 0.78744E-02 Markov E=    -120.453017095001     t=       40.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        635 E=    -119.069739743591     steps=  114 RMS= 0.52342E-02 Markov E=    -120.453017095001     t=       40.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        636 E=    -120.022388786523     steps=  152 RMS= 0.78397E-02 Markov E=    -120.453017095001     t=       40.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        637 E=    -119.399027542879     steps=   65 RMS= 0.73003E-02 Markov E=    -120.453017095001     t=       40.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        638 E=    -119.465648018355     steps=   99 RMS= 0.68811E-02 Markov E=    -120.453017095001     t=       40.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        639 E=    -119.330662375514     steps=   75 RMS= 0.75600E-02 Markov E=    -120.453017095001     t=       40.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        640 E=    -119.692519895278     steps=   87 RMS= 0.68828E-02 Markov E=    -120.453017095001     t=       40.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        641 E=    -118.772790124801     steps=  126 RMS= 0.63131E-02 Markov E=    -120.453017095001     t=       40.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        642 E=    -120.452103791014     steps=   63 RMS= 0.79776E-02 Markov E=    -120.453017095001     t=       40.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        643 E=    -119.841948565671     steps=   74 RMS= 0.64435E-02 Markov E=    -120.452103791014     t=       40.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        644 E=    -119.644131526878     steps=  147 RMS= 0.67516E-02 Markov E=    -120.452103791014     t=       40.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        645 E=    -119.531603769683     steps=  187 RMS= 0.76792E-02 Markov E=    -120.452103791014     t=       41.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        646 E=    -120.166569276598     steps=   73 RMS= 0.41157E-02 Markov E=    -120.452103791014     t=       41.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        647 E=    -119.994860248098     steps=  127 RMS= 0.65992E-02 Markov E=    -120.452103791014     t=       41.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        648 E=    -120.406169446960     steps=   59 RMS= 0.75008E-02 Markov E=    -120.452103791014     t=       41.2
guidesymopt> initial guidesym value for identity orientation=    -20.05535234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95978801    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95978801     iterations=     9 aa     -2.05919        -1.00782       -0.346612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33424300     iterations=     8 aa    -0.104465        0.977891        -1.65098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99671910     iterations=    18 aa      1.29606         1.03851         1.09875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80321587     iterations=     8 aa     0.377838         1.69497       -0.855955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08916589     iterations=     9 aa    -0.504816E-01    0.271107E-02     1.71995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12082635     iterations=     8 aa     -1.06430        -2.02341        -1.51763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86055051     iterations=    16 aa      1.23588         2.32974       -0.573493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22819970     iterations=    12 aa     -2.45028       -0.402487         1.15886    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48594653     iterations=    11 aa     0.251990        -1.00941         1.92640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86055051     iterations=     6 aa      2.69568         1.13125       -0.918364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06898329     iterations=    16 aa      2.44817        -1.37758        0.292519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31664603     iterations=    14 aa    -0.856142         1.49746        0.970342    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95978801     iterations=    16 aa    -0.975708        -2.07733        0.363613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86055051     iterations=    10 aa     -2.49215         1.00878        0.676073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86055051     iterations=    10 aa    -0.226994         2.52402       -0.143153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48594653     iterations=     9 aa    -0.887121       -0.215605        -1.00121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06898329     iterations=    13 aa      1.78102        -2.12083        0.113123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19453634     iterations=     9 aa     0.905481        -1.78897        0.953320    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95978801     iterations=    17 aa      2.51358        -1.65935         1.37650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12082635     iterations=    15 aa     -1.28645        0.244811         1.11504    
guidesymopt> BEST orientation guidesym value     -20.95978801     for aa     -2.059194549        -1.007824918       -0.3466121772     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4061694     RMS=    0.7500821971E-02
guidesymcheck> mean and sd:         0.4013371408        0.3925342239 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6315273027        1.6315273027       -3.9497926379
      26        1.8110854178        1.8110854178       -3.8911996181
guidesymcheck> suggest replacing atom       26 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        649 E=     -119.6707185187 steps=   94 RMS= 0.78044E-02                               t=       41.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        650 E=     -120.4025634337 steps=  104 RMS= 0.63745E-02                               t=       41.3
guidesymcheck> mean and sd:         0.4103352035        0.4094016225 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.2083218283        3.4961896954       -3.7461600202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        651 E=    -119.177753503578     steps=  132 RMS= 0.69614E-02 Markov E=    -120.406169446960     t=       41.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        652 E=    -119.735450189757     steps=  129 RMS= 0.55420E-02 Markov E=    -120.406169446960     t=       41.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        653 E=    -120.259316289681     steps=   98 RMS= 0.59739E-02 Markov E=    -120.406169446960     t=       41.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        654 E=    -120.010267657807     steps=  155 RMS= 0.59522E-02 Markov E=    -120.406169446960     t=       41.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        655 E=    -119.272099772890     steps=  186 RMS= 0.51380E-02 Markov E=    -120.406169446960     t=       41.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        656 E=    -118.765973237601     steps=  131 RMS= 0.69948E-02 Markov E=    -120.406169446960     t=       41.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        657 E=    -120.116165506678     steps=   77 RMS= 0.54871E-02 Markov E=    -120.406169446960     t=       41.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        658 E=    -119.334131873767     steps=   92 RMS= 0.76329E-02 Markov E=    -120.406169446960     t=       41.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        659 E=    -120.486486454556     steps=   96 RMS= 0.54097E-02 Markov E=    -120.406169446960     t=       41.9
guidesymopt> initial guidesym value for identity orientation=    -19.98264199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90933676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48932550     iterations=    10 aa      1.11684         1.99661        0.325619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97070736     iterations=     8 aa      1.68624       -0.195589        0.233902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26514723     iterations=    16 aa      1.14742        -1.20632         1.40295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24604378     iterations=    11 aa    -0.154946        -1.04850        -1.36281    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90933676     iterations=    12 aa     -1.26097        -1.90180        0.221307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22503072     iterations=    10 aa    -0.571152        0.722002       -0.237867    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90933676     iterations=    10 aa     0.938741        0.674270E-01    -1.31065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84688846     iterations=     7 aa    -0.332745       -0.266796        -2.78675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81097923     iterations=    16 aa     0.319330         1.78224        0.551646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81097923     iterations=    10 aa      1.52407        0.993840       -0.618072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76441684     iterations=    10 aa     0.484931        -1.35448       -0.844429E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01899927     iterations=     8 aa    -0.746352         3.10945        0.257136E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24604378     iterations=    11 aa      1.00626       -0.289287         1.26698    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90933676     iterations=    15 aa     0.618945        0.610634        0.699616E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26514723     iterations=    11 aa     0.186920        -1.49044        0.408191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70552774     iterations=    13 aa    -0.707005        -1.81165        -1.99774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24604378     iterations=    14 aa    -0.443997         2.16130       -0.448912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81994014     iterations=     8 aa    -0.674877         1.05208        0.569118    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90933676     iterations=     9 aa    -0.133467        0.991180         1.72618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83259193     iterations=    13 aa      1.25601         1.87896       -0.511572    
guidesymopt> BEST orientation guidesym value     -20.90933676     for aa     -2.364417439         1.100369787        -1.133249484     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4864865     RMS=    0.5409704221E-02
guidesymcheck> mean and sd:         0.4062398354        0.3994524216 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.6442323474        1.6442323474       -3.8163006798
       4        1.7531676871        1.7531676871       -4.0036132778
guidesymcheck> suggest replacing atom        4 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        660 E=     -119.5666433879 steps=   98 RMS= 0.79441E-02                               t=       42.0
guidesymcheck> suggest replacing atom       26 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        661 E=     -119.1956086389 steps=   76 RMS= 0.58638E-02                               t=       42.0
guidesymcheck> mean and sd:         0.4204503685        0.4230918627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.0212330518        3.3401134623       -3.4725014311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        662 E=    -119.473905273062     steps=   73 RMS= 0.76001E-02 Markov E=    -120.486486454556     t=       42.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        663 E=    -120.486158038547     steps=   97 RMS= 0.61293E-02 Markov E=    -120.486486454556     t=       42.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        664 E=    -119.816977884795     steps=   76 RMS= 0.71990E-02 Markov E=    -120.486158038547     t=       42.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        665 E=    -119.583535972335     steps=  138 RMS= 0.64618E-02 Markov E=    -120.486158038547     t=       42.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        666 E=    -119.390841802200     steps=  115 RMS= 0.72368E-02 Markov E=    -120.486158038547     t=       42.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        667 E=    -119.737257679292     steps=   74 RMS= 0.62688E-02 Markov E=    -120.486158038547     t=       42.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        668 E=    -120.374401920301     steps=   84 RMS= 0.79245E-02 Markov E=    -120.486158038547     t=       42.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        669 E=    -119.714835262505     steps=   85 RMS= 0.70976E-02 Markov E=    -120.486158038547     t=       42.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        670 E=    -120.143389374805     steps=   90 RMS= 0.77703E-02 Markov E=    -120.486158038547     t=       42.5
guidesymopt> initial guidesym value for identity orientation=    -20.19705206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73541430    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80504174     iterations=    14 aa      2.17462        -1.87773         1.36663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73541430     iterations=    19 aa    -0.954849       -0.179671E-01     1.20624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93682469     iterations=    13 aa    -0.416880E-01   -0.545262        -1.05099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21615587     iterations=     8 aa      1.32813        -1.06287        -1.09742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38166134     iterations=    12 aa      1.22851         1.10385        -2.43225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23237820     iterations=    11 aa      1.82724        -2.50102       -0.466409E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12137278     iterations=     8 aa     -1.13839         1.77906         1.47652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30280134     iterations=    12 aa     0.824439       -0.526670        0.792904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23000869     iterations=    17 aa      1.87861        0.103854        0.460933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09330589     iterations=     8 aa     0.618606         1.34624        0.201155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73541430     iterations=    10 aa    -0.934539       -0.697418         2.32766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23000869     iterations=    14 aa      1.72159         1.05637         1.11467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09264681     iterations=     7 aa     -1.08425        0.974518        -1.66896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59249889     iterations=    12 aa    -0.828958         2.36641         1.22227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38166134     iterations=    10 aa      1.12370        -1.60033        0.241513E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12137278     iterations=     6 aa     -1.24614       -0.626165       -0.963772    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80504174     iterations=    11 aa    -0.354828         1.02026         2.01496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43218469     iterations=    10 aa    -0.411200E-01   -0.916694        -1.61211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24528129     iterations=    20 aa     0.346687        -2.86376       -0.401633E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19990179     iterations=    14 aa    -0.737082        -1.33908       -0.736603    
guidesymopt> BEST orientation guidesym value     -20.80504174     for aa      2.174623215        -1.877734273         1.366632836     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1433894     RMS=    0.7770270208E-02
guidesymcheck> mean and sd:         0.4112057056        0.3277926536 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4796961973        0.4773622120 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.9566997415        3.0670720640       -3.6311577347
      13        2.1882782191        3.3747497450       -3.8680528606
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        671 E=     -118.7799966638 steps=  132 RMS= 0.64131E-02                               t=       42.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        672 E=     -119.0475670466 steps=  114 RMS= 0.79905E-02                               t=       42.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        673 E=    -118.795849278818     steps=   83 RMS= 0.69570E-02 Markov E=    -120.143389374805     t=       42.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        674 E=    -119.933683431546     steps=   67 RMS= 0.64496E-02 Markov E=    -120.143389374805     t=       42.8
guidesymopt> initial guidesym value for identity orientation=    -19.84287227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44899814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23007629     iterations=    13 aa     -1.36801        -2.62781         1.54629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23007629     iterations=    15 aa     0.135219        -1.06384        -1.36953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44899814     iterations=    18 aa      1.40303        -1.76697       -0.278896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68319387     iterations=    11 aa     0.302994       -0.838193E-01    0.959004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38017462     iterations=    19 aa    -0.869121       -0.290641       -0.829825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08835582     iterations=    14 aa     -1.30858        0.186098        0.196989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70413254     iterations=    11 aa     0.533621         1.19336        -1.25573    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44899814     iterations=    11 aa    -0.844048        -1.03139         2.75548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38017462     iterations=    15 aa    -0.797559       -0.416357       -0.535239    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44899814     iterations=    10 aa      2.19140         1.34400         1.15367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95287682     iterations=     8 aa      1.21636         1.97067       -0.141178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90144394     iterations=     7 aa     0.883584        -1.25707         1.17302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96889076     iterations=     7 aa     0.323698E-01     1.52030         1.45325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90733114     iterations=     9 aa      1.22494        -1.02437         1.26051    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03205082     iterations=     7 aa     0.750842E-01    0.970037         1.26147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38017462     iterations=    16 aa     -1.01115        0.190036        -1.76401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78833400     iterations=    11 aa      2.17607       -0.298055        -1.52697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44899814     iterations=    19 aa    -0.988223       -0.422941         1.92463    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38017462     iterations=    11 aa      2.10565        0.884656       -0.393215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38017462     iterations=    19 aa    -0.237440       -0.900188         1.01429    
guidesymopt> BEST orientation guidesym value     -21.03205082     for aa     0.7508415315E-01    0.9700374929         1.261468562     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9336834     RMS=    0.6449643266E-02
guidesymcheck> mean and sd:         0.3861602102        0.3724189310 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.5183518389        1.5183518389       -3.3106280720
       4        1.5362438020        1.5362438020       -3.7241601824
guidesymcheck> suggest replacing atom        4 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        675 E=     -120.2505058881 steps=  131 RMS= 0.77428E-02                               t=       42.9
guidesymcheck> suggest replacing atom        2 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        676 E=     -120.2577543311 steps=   83 RMS= 0.72469E-02                               t=       42.9
guidesymcheck> mean and sd:         0.3577377958        0.3200313923 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5551072296        3.0913510316       -3.8154966560
guidesymcheck> new minimum improves the energy from     -119.9336834     to     -120.2577543    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        677 E=    -119.287949252249     steps=  101 RMS= 0.60447E-02 Markov E=    -120.257754331128     t=       43.0
guidesymopt> initial guidesym value for identity orientation=    -19.87126694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88154443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30975782     iterations=    10 aa    -0.131059        -2.52824       -0.985456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29499875     iterations=    13 aa      1.46553         1.70958        0.289989    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31776101     iterations=     9 aa      1.16914        0.723008        -2.67685    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31776101     iterations=     6 aa     -1.14295        0.122146E-01     1.96922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29499875     iterations=     7 aa      2.33162       -0.201936       -0.716716    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80444303     iterations=    16 aa     -1.65084        -1.10796        -2.05256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27498226     iterations=    16 aa     0.667366       -0.966342         2.64433    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83478507     iterations=    14 aa      1.01215       -0.103525        -1.68855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01724910     iterations=    10 aa     -1.23461        0.383509       -0.210763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94031848     iterations=     7 aa    -0.799990E-01     2.85842        0.481423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21172185     iterations=    12 aa     0.853918         1.49671       -0.641609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84555801     iterations=     9 aa     0.893431        -1.41546        -1.39593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01724910     iterations=    14 aa      1.81264       -0.378987       -0.388387E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80444303     iterations=     7 aa      1.96440        0.481304         2.10365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31776101     iterations=     7 aa      2.27595       -0.603486        0.891556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30165654     iterations=     8 aa     0.216895         2.44517       -0.936851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04240228     iterations=     9 aa    -0.655472         1.86963         1.14154    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83478507     iterations=    14 aa    -0.129604        -2.36029        0.730467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04240228     iterations=    10 aa      1.87937        0.565512        -1.08176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86900121     iterations=     6 aa      1.74236       -0.684900         1.51158    
guidesymopt> BEST orientation guidesym value     -20.83478507     for aa    -0.1296043187        -2.360290309        0.7304672123     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2577543     RMS=    0.6044722050E-02
guidesymcheck> mean and sd:         0.3900483998        0.3228519845 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.3943718555        1.3943718555       -3.8154966560
      60        1.7823035290        1.7823035290       -3.5847924340
guidesymcheck> suggest replacing atom       60 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        678 E=     -119.6103142807 steps=  106 RMS= 0.65377E-02                               t=       43.1
guidesymcheck> suggest replacing atom        4 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        679 E=     -120.2823251010 steps=  149 RMS= 0.75829E-02                               t=       43.2
guidesymcheck> mean and sd:         0.3939212527        0.3197343321 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.3840929247        3.1663964538       -3.5840450865
      53        1.5596079325        2.4843767192       -3.7605129480
guidesymcheck> suggest replacing atom       53 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        680 E=     -119.5250548874 steps=   67 RMS= 0.76488E-02                               t=       43.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        681 E=     -119.5805256632 steps=   80 RMS= 0.64252E-02                               t=       43.2
guidesymcheck> new minimum improves the energy from     -120.2577543     to     -120.2823251    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        682 E=    -119.495677573233     steps=  134 RMS= 0.75451E-02 Markov E=    -120.282325100971     t=       43.3
guidesymopt> initial guidesym value for identity orientation=    -19.83732400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29373789    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49150509     iterations=    17 aa      1.20511        -2.75862        -1.41164    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29373789     iterations=     9 aa     0.123022E-01    -2.51207       -0.944767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99299398     iterations=    11 aa     0.884468         1.62651         1.86192    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42734052     iterations=    10 aa     0.379821         1.03130        0.621276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22794482     iterations=    12 aa     -1.37250        -2.06419         1.93192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91093743     iterations=     9 aa     -1.22143        -1.07522         1.04953    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49150509     iterations=     8 aa     0.147333         2.42032        0.900319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33499307     iterations=     9 aa     -1.66161         1.12849         1.53002    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53876063     iterations=     8 aa     0.287733       -0.958634         1.96832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42734052     iterations=    13 aa     0.928788        0.580921       -0.564484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25666398     iterations=    11 aa      1.15997        0.939897E-01     1.97947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25666398     iterations=    12 aa      2.32054         1.51628        -1.44465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29373789     iterations=     9 aa     0.288942         1.06272        -2.32251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29373789     iterations=    12 aa      2.37896        0.510107        0.780113    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53876063     iterations=    11 aa      2.33126        -1.39927        -1.17350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08910464     iterations=     9 aa     -2.06132       -0.314743         2.27680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33499307     iterations=    11 aa    -0.874860        -1.19060       -0.854594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71861505     iterations=    11 aa     -2.23165        -2.25114       -0.524393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81300825     iterations=     7 aa     0.835695         2.71493       -0.774456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13628456     iterations=     9 aa    -0.767138E-01    -1.35382        0.730037    
guidesymopt> BEST orientation guidesym value     -20.53876063     for aa      2.331257039        -1.399267242        -1.173503813     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2823251     RMS=    0.7545093835E-02
guidesymcheck> mean and sd:         0.4729765819        0.3113442750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5499018855        1.5499018855       -3.6871467856
guidesymcheck> mean and sd:         0.5039269981        0.3578005687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7854934252        1.8632375432       -3.5014488308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        683 E=    -119.376073543098     steps=  144 RMS= 0.73801E-02 Markov E=    -120.282325100971     t=       43.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        684 E=    -120.101206738382     steps=   95 RMS= 0.72712E-02 Markov E=    -120.282325100971     t=       43.5
guidesymopt> initial guidesym value for identity orientation=    -19.77410845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82121713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79117917     iterations=    13 aa     0.936839       -0.491901        0.971871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77257384     iterations=    13 aa      1.36089        0.920499        0.618619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.98051125     iterations=    11 aa    -0.303022E-01     1.76002       -0.203456    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.27967618     iterations=    23 aa    -0.695072       -0.510833       -0.296792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06847973     iterations=    15 aa    -0.270886       -0.490461        0.850583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00853522     iterations=    13 aa    -0.786597       -0.978794       -0.556857E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19986603     iterations=     8 aa    -0.915648       -0.719660         2.32008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81406278     iterations=     9 aa     0.729694        -2.99975        0.503475    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45170973     iterations=     7 aa     0.942584        0.790997         2.57297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07841797     iterations=    15 aa     0.465296         1.35043        -1.83115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77257384     iterations=     7 aa    -0.263267        -1.88632         1.86798    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45170973     iterations=    15 aa     0.977827        0.605715         2.32476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27967618     iterations=    14 aa      2.45452       -0.406587       -0.931250    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73158421     iterations=     9 aa     -2.24784        -1.53158       -0.787573    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.45170973     iterations=     8 aa     0.873647       -0.250466        0.808094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06847973     iterations=    22 aa    -0.535608        0.574844        -2.80189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66670351     iterations=    20 aa     0.213189        0.218247         2.99327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11054634     iterations=    11 aa      2.26940        0.953123         1.21178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73158421     iterations=     9 aa     0.137546        0.635936       -0.578015    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00853522     iterations=    13 aa     -1.03822         1.94625         1.45100    
guidesymopt> BEST orientation guidesym value     -20.45170973     for aa     0.9425836173        0.7909974847         2.572968766     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1012067     RMS=    0.7271249681E-02
guidesymcheck> mean and sd:         0.4774399931        0.3465551811 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5337117839        0.4686571045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.5018683813        3.4896258071       -3.2567222711
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        685 E=    -119.181307501198     steps=  170 RMS= 0.73754E-02 Markov E=    -120.101206738382     t=       43.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        686 E=    -119.561239016495     steps=   85 RMS= 0.61210E-02 Markov E=    -120.101206738382     t=       43.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        687 E=    -120.273614142701     steps=   80 RMS= 0.79218E-02 Markov E=    -120.101206738382     t=       43.7
guidesymopt> initial guidesym value for identity orientation=    -19.73270412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75406024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28350480     iterations=    14 aa    -0.619502       -0.586196       -0.134727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79338542     iterations=     8 aa    -0.652814E-01    0.329748E-01     1.81560    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28350480     iterations=    12 aa    -0.459005       -0.722958        0.329536    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28350480     iterations=    15 aa    -0.915526         1.04186        -3.03765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95002406     iterations=    13 aa     0.930376E-01    0.357567         2.08774    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.30599884     iterations=    10 aa      1.93269        -1.07605        0.331942    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71696678     iterations=    14 aa     -2.36182       -0.593737E-01    0.785494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85678015     iterations=    11 aa     -1.39399       -0.751111        -1.64689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60153565     iterations=    17 aa     -2.24119         1.44016        -1.31004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27469722     iterations=    15 aa     0.512301        -1.11077         2.49098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88437094     iterations=    11 aa    -0.862855        -1.34792         1.22223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17759532     iterations=     8 aa     -1.19025       -0.797694         1.13294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60153565     iterations=    15 aa     -2.37662        0.111012       -0.897672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80995155     iterations=     8 aa    -0.903755         1.72835         1.23802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60153565     iterations=    12 aa      1.31783        -2.25187         1.25799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30599884     iterations=    11 aa     -1.14929        -2.28017        -1.23804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14612971     iterations=    14 aa     -1.70423       -0.264757        0.973251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84326184     iterations=    10 aa     0.816022        -1.45523        0.976347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28350480     iterations=     8 aa    -0.812511       -0.334645       -0.822583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80995155     iterations=     9 aa     0.698613         1.62097       -0.101588E-01
guidesymopt> BEST orientation guidesym value     -20.71696678     for aa     -2.361816859       -0.5937370967E-01    0.7854940626     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2736141     RMS=    0.7921826630E-02
guidesymcheck> mean and sd:         0.5056150507        0.4881049954 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.8975072060        2.8975072060       -3.0539530105
guidesymcheck> mean and sd:         0.4650711475        0.3868384375 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        688 E=    -120.480163288224     steps=   71 RMS= 0.79170E-02 Markov E=    -120.273614142701     t=       43.8
guidesymopt> initial guidesym value for identity orientation=    -19.74329503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07707611    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92205882     iterations=    10 aa      2.03879        -2.15273        0.205858    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68437754     iterations=    12 aa    -0.418331       -0.358491         1.19283    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52893651     iterations=     8 aa      1.00261        0.478251         2.13023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98483660     iterations=    10 aa     0.235693         1.25289        0.922059E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44256500     iterations=    10 aa     -1.03443         1.04447         2.76312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91177696     iterations=     9 aa     -1.56909        0.475793        0.153588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97588451     iterations=     7 aa      1.91513        -2.39301       -0.780247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69641800     iterations=     7 aa      1.02585        -1.36100        0.692280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27582376     iterations=    18 aa    -0.839374       -0.355122       -0.389329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69641800     iterations=    14 aa     -1.76153        0.387562         1.80862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44256500     iterations=    12 aa     -2.23937         1.26676        -1.31961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20269822     iterations=    13 aa    -0.977729        0.284606        0.891718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44256500     iterations=    16 aa      1.36045        -2.21015         1.34261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96313526     iterations=    12 aa      1.03904        -1.20040         1.28280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97588451     iterations=    10 aa    -0.304092       -0.399871        0.397168    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52893651     iterations=    10 aa    -0.482587        -1.06561        -2.34679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86703251     iterations=     8 aa    -0.196908        -1.36730       -0.480141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44256500     iterations=    10 aa    -0.148628E-01     1.08127         1.45432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23234624     iterations=     8 aa    -0.280133         1.23033       -0.871919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94431338     iterations=    17 aa     0.401645        0.304979        -2.64767    
guidesymopt> BEST orientation guidesym value     -20.52893651     for aa      1.002608183        0.4782509353         2.130234300     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4801633     RMS=    0.7916959398E-02
guidesymcheck> mean and sd:         0.4764697984        0.3587881968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7612853476        1.7612853476       -3.7748754882
guidesymcheck> mean and sd:         0.5387032143        0.4810808914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.7165529576        3.6320314853       -2.9776721848
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        689 E=    -120.794421073324     steps=   50 RMS= 0.72336E-02 Markov E=    -120.480163288224     t=       43.9
guidesymopt> initial guidesym value for identity orientation=    -19.76990695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33463278    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33463278     iterations=    21 aa     0.219341         1.09841        -1.77273    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58627010     iterations=    10 aa     0.839826        0.512424       -0.311541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01365506     iterations=    13 aa    -0.546711       -0.558879E-02    -1.21211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97464395     iterations=    14 aa      1.35391        -1.57264         1.28421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01365506     iterations=    14 aa     0.123568       -0.627110         2.20913    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58627010     iterations=    13 aa      1.07056       -0.747605        -2.37737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01251524     iterations=    10 aa     -1.65168        0.972236E-01    0.532286    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58627010     iterations=     7 aa     -1.79913        -1.20578       -0.146223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44192208     iterations=    12 aa     0.215324       -0.914609        -1.14914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19267760     iterations=    13 aa    -0.282993        -2.26337       -0.685174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01251524     iterations=    14 aa     -1.21809         1.11706       -0.514342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33463278     iterations=    11 aa    -0.176551         1.00370        -1.10465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71666162     iterations=    10 aa    -0.133424       -0.287942        -2.74699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44192208     iterations=    16 aa     -1.96801        -1.98432         1.32061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26302599     iterations=    12 aa    -0.759816         1.19575        -2.87513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74956992     iterations=     9 aa      1.02718        -2.29732        0.284473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09868909     iterations=     8 aa     -1.98482        -1.28206         1.40128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79175383     iterations=    10 aa      2.33478         1.18388        -1.21705    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58627010     iterations=    23 aa    -0.211335E-01     3.49196        -1.40983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26302599     iterations=    14 aa    -0.762330       -0.506408       -0.282110E-01
guidesymopt> BEST orientation guidesym value     -20.58627010     for aa     -1.799133668        -1.205783096       -0.1462234136     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7944211     RMS=    0.7233632342E-02
guidesymcheck> mean and sd:         0.4373881088        0.2922306698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4365519003        0.2944250591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        690 E=    -120.800698802420     steps=   91 RMS= 0.74591E-02 Markov E=    -120.794421073324     t=       43.9
guidesymopt> initial guidesym value for identity orientation=    -19.67711588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34883585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00827374     iterations=    12 aa     0.939199         2.10915       -0.578410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00827374     iterations=     8 aa     -2.30530        0.956731         1.04550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92713011     iterations=    15 aa    -0.573753        0.371173       -0.625444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94451706     iterations=    13 aa      1.63761        0.854164       -0.190866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08588576     iterations=    10 aa      2.35423         1.20146       -0.869086E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13983387     iterations=     8 aa     -2.34178        0.111111         1.06081    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74772850     iterations=    22 aa     -1.49662        -1.60188        0.120933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85647879     iterations=     7 aa     -1.68201         2.45490       -0.521910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16167415     iterations=    15 aa     -1.87680        0.882874         1.68013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90139914     iterations=    12 aa     -1.62415        0.702652         2.29344    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16167415     iterations=    17 aa      1.14371        -1.11183         1.41051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37093743     iterations=    10 aa     -2.39830       -0.325904        0.872636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16167415     iterations=    12 aa    -0.611530         1.64465        0.635017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16167415     iterations=     7 aa    -0.665313E-01     1.71431        0.168170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34883585     iterations=     9 aa      1.87736         2.15431         1.50526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43190082     iterations=    18 aa    -0.617981         1.43028        -3.09096    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74772850     iterations=    11 aa     0.724825        0.617123       -0.126126E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74772850     iterations=    14 aa     -2.33276        0.549955        -1.00041    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74772850     iterations=     7 aa     0.732015        0.608646       -0.341735E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74772850     iterations=    13 aa     -1.67037        -1.41580       -0.102090E-01
guidesymopt> BEST orientation guidesym value     -20.74772850     for aa     0.7248249105        0.6171226787       -0.1261262076E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8006988     RMS=    0.7459117664E-02
guidesymcheck> mean and sd:         0.4266739908        0.3018567424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3927677648        1.3927677648       -3.7485861118
guidesymcheck> mean and sd:         0.4137304179        0.2782072438 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        691 E=    -120.797428110113     steps=   82 RMS= 0.76695E-02 Markov E=    -120.800698802420     t=       44.0
guidesymopt> initial guidesym value for identity orientation=    -19.64547438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83614801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46823085     iterations=    10 aa     0.581829         1.34465        -1.94457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40031709     iterations=    25 aa     0.231990        -1.13365         2.18174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91650111     iterations=    10 aa      2.74493        -1.14241        0.788002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46823085     iterations=    24 aa      2.15692        0.332167         1.25114    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83614801     iterations=    10 aa      1.06147       -0.368824        -1.81748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46823085     iterations=    12 aa     0.234823         1.33846        -1.56041    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83614801     iterations=    24 aa     0.802945        0.524529       -0.155315    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83614801     iterations=    23 aa     -1.62661        -1.45830        0.771259E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64378822     iterations=     9 aa    -0.936757        0.884652         1.19928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81068682     iterations=    11 aa      1.60278       -0.456675E-02   -0.341693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46823085     iterations=    15 aa      1.54671        -1.18716        0.247232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41450064     iterations=     8 aa     -2.25574        0.467054        0.551084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81986560     iterations=    16 aa     -2.71267        0.759528       -0.289887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20416269     iterations=     9 aa     0.617569         1.59120       -0.442965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03477718     iterations=    11 aa     -2.34555        0.100502         1.06251    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83614801     iterations=     9 aa     0.805453        0.520890       -0.163809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23576591     iterations=    11 aa      1.57995        0.130136        0.783774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41450064     iterations=    12 aa      1.27407         2.34343        -1.25315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00651245     iterations=    10 aa      1.81658       -0.814118E-01   -0.362292E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96879111     iterations=     9 aa    -0.850491       -0.399591E-01    -1.72662    
guidesymopt> BEST orientation guidesym value     -20.83614801     for aa      1.061468491       -0.3688239548        -1.817480873     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7974281     RMS=    0.7669485822E-02
guidesymcheck> mean and sd:         0.4432335188        0.3264382003 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439342310        0.3779605308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.4326311789        2.7670941303       -3.7174360072
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        692 E=    -119.486504286975     steps=   92 RMS= 0.58318E-02 Markov E=    -120.797428110113     t=       44.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        693 E=    -120.486350448615     steps=   72 RMS= 0.68728E-02 Markov E=    -120.797428110113     t=       44.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        694 E=    -120.411743866721     steps=   69 RMS= 0.79988E-02 Markov E=    -120.797428110113     t=       44.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        695 E=    -120.798815933425     steps=   56 RMS= 0.71679E-02 Markov E=    -120.797428110113     t=       44.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        696 E=    -119.698948748606     steps=  185 RMS= 0.74897E-02 Markov E=    -120.798815933425     t=       44.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        697 E=    -120.430201894434     steps=  118 RMS= 0.65360E-02 Markov E=    -120.798815933425     t=       44.4
guidesymopt> initial guidesym value for identity orientation=    -19.71884498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87478232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22444353     iterations=    14 aa     0.275318E-01   -0.454448         2.37329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44795182     iterations=     7 aa    -0.985281        0.892821E-01    -1.30366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16501286     iterations=    13 aa    -0.517080         1.73947       -0.328066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58069677     iterations=    13 aa     -1.10565       -0.143824         1.66011    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87478232     iterations=    20 aa      1.02339        0.148220       -0.901814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16501286     iterations=    12 aa      1.56136       -0.498176E-01     1.68140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22444353     iterations=    19 aa      2.56531         1.09064       -0.134958E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22444353     iterations=     9 aa     0.408709         2.88960        0.439808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56984934     iterations=    11 aa     -2.24734       -0.281597       -0.867750    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01373568     iterations=     7 aa     -1.46974        -2.44184        0.340850    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87478232     iterations=    13 aa     -1.76521         2.04168        -1.46229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31598207     iterations=    11 aa     -1.21782         1.08252       -0.506180    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22444353     iterations=     8 aa    -0.349704        0.242662        -2.04604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22444353     iterations=    13 aa      1.07689        -2.92749       -0.556572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31598207     iterations=    20 aa      1.65499         2.00601        -2.40546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35592980     iterations=    17 aa     -2.21223        -1.35787         1.24665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22444353     iterations=    13 aa      2.65353        0.859414       -0.576920E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99814166     iterations=     6 aa     -1.25572        0.954686         1.94080    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87478232     iterations=    10 aa      1.07372       -0.599995        -2.06354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29757015     iterations=    15 aa    -0.259239E-01     2.38934        -1.04563    
guidesymopt> BEST orientation guidesym value     -20.87478232     for aa     -2.249528989        0.6793417335        -1.024086746     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4302019     RMS=    0.6535987434E-02
guidesymcheck> mean and sd:         0.4736688868        0.4200028371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.2413677463        2.2413677463       -3.5284725044
guidesymcheck> mean and sd:         0.4186884637        0.3063894275 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        698 E=    -120.791108844429     steps=   55 RMS= 0.73217E-02 Markov E=    -120.430201894434     t=       44.5
guidesymopt> initial guidesym value for identity orientation=    -19.67965137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94812361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25880358     iterations=    13 aa     0.435105E-01     2.97003        0.515210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41784014     iterations=    12 aa      2.31232       -0.433316       -0.833156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07185713     iterations=    19 aa    -0.550028         1.42014         1.22140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07761165     iterations=     9 aa     -1.89210       -0.286910        -2.06843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33318430     iterations=    10 aa      1.25046         1.49818         1.98264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54133011     iterations=    12 aa     -1.59904        -1.91722        -1.42866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44385467     iterations=    17 aa      1.03341        0.499219         2.16467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53671927     iterations=    13 aa    -0.531194         1.06472       -0.451061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91284814     iterations=     8 aa     -1.79100        0.192347        -2.19470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02004585     iterations=    23 aa     0.931581        -1.97281         1.00493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53671927     iterations=    11 aa    -0.631868        0.999465       -0.273372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41784014     iterations=    13 aa    -0.852007       -0.383057       -0.326971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17397129     iterations=     9 aa     0.280193E-01    -1.40326         1.42217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06891954     iterations=    18 aa     -1.64294        0.928883        0.726356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07779278     iterations=     8 aa     0.972164        0.938272       -0.776436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17469601     iterations=     8 aa     0.957386       -0.574719         1.63711    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94812361     iterations=     9 aa    -0.661381         1.24172         2.58296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94199448     iterations=     7 aa     -1.07302        -2.05933       -0.596635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41784014     iterations=    23 aa    -0.979203        0.618873        -2.12026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44385467     iterations=    11 aa     -2.21517        -1.41209         1.24310    
guidesymopt> BEST orientation guidesym value     -20.94812361     for aa     -1.936047671       -0.9455158722       -0.1731492551     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7911088     RMS=    0.7321736633E-02
guidesymcheck> mean and sd:         0.4496443144        0.4006626401 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7169720209        1.7169720209       -3.7462870404
      34        2.0666128754        2.0666128754       -3.7532079322
guidesymcheck> suggest replacing atom       34 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        699 E=     -119.3872293545 steps=   68 RMS= 0.69283E-02                               t=       44.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        700 E=     -119.1348281016 steps=   69 RMS= 0.73848E-02                               t=       44.6
guidesymcheck> mean and sd:         0.3910316578        0.2807120752 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.2895710275        1.4227124159       -3.1528643930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        701 E=    -118.632185355423     steps=  118 RMS= 0.78211E-02 Markov E=    -120.791108844429     t=       44.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        702 E=    -120.701569762807     steps=   70 RMS= 0.72094E-02 Markov E=    -120.791108844429     t=       44.7
guidesymopt> initial guidesym value for identity orientation=    -19.61346628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75332927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75332927     iterations=    11 aa     0.274441         1.02224         1.28230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17703097     iterations=    10 aa      1.32661        -1.79882        0.174975    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75332927     iterations=    15 aa     0.507815        0.871898        0.800905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93943555     iterations=     7 aa    -0.763846        -1.54143         1.40563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88916493     iterations=     7 aa      2.46605       -0.705333E-01    0.209027    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75332927     iterations=    11 aa     -1.30962        -1.74997        0.368370    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75332927     iterations=    12 aa    -0.824475        -2.08424        0.662138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47869542     iterations=    17 aa     0.751642         1.12270        -2.50266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11074204     iterations=     9 aa      2.13902        -2.05061       -0.509981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31236343     iterations=    11 aa      1.58187        -1.60134       -0.275797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96299743     iterations=    13 aa    -0.707277         1.59794        0.702635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32565992     iterations=     8 aa     -1.40154        -1.41030         1.79357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47869542     iterations=    11 aa    -0.790501        0.580154        0.230677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31047381     iterations=    12 aa      1.00018        0.131436E-01     1.35351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75332927     iterations=     8 aa     0.911496        0.376979       -0.393835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04748775     iterations=    10 aa     0.479271         2.22916        0.460347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10927418     iterations=     9 aa    -0.954723         2.06364         1.59149    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75332927     iterations=    13 aa     -2.21195        0.931986        -1.08015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11074204     iterations=     8 aa      2.70621        0.638581       -0.100241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47869542     iterations=    12 aa      1.91088        -1.04612        0.295552    
guidesymopt> BEST orientation guidesym value     -20.75332927     for aa     0.2744414691         1.022244216         1.282300461     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7015698     RMS=    0.7209395863E-02
guidesymcheck> mean and sd:         0.4056882039        0.2781990980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.3104676953        1.3104676953       -3.1037452145
guidesymcheck> mean and sd:         0.4608098570        0.3955188854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.2982876596        2.4834106906       -3.6535499156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        703 E=    -118.126054262167     steps=  115 RMS= 0.65114E-02 Markov E=    -120.701569762807     t=       44.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        704 E=    -119.578620449532     steps=   83 RMS= 0.75414E-02 Markov E=    -120.701569762807     t=       44.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        705 E=    -120.578131200870     steps=   84 RMS= 0.78798E-02 Markov E=    -120.701569762807     t=       44.9
guidesymopt> initial guidesym value for identity orientation=    -19.59216199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71313681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46310199     iterations=    11 aa     -1.35128       -0.575708         2.15193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03305999     iterations=     7 aa     0.209465        0.496870       -0.557280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46310199     iterations=    14 aa     0.509011         1.29068        -1.90862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94952319     iterations=    17 aa      1.39734       -0.833052         1.93026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65793273     iterations=    13 aa     0.568403        -2.16824       -0.575771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38317229     iterations=    10 aa     0.206333        -1.10263        -1.66859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97448720     iterations=    15 aa     -1.65575        0.901413E-01    0.129235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65793273     iterations=    19 aa      2.00462       -0.932530        0.409415    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71313681     iterations=    11 aa    -0.344570         1.27779         2.27926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06017391     iterations=    12 aa     -1.17915        0.920918        -1.21886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15508612     iterations=    10 aa     0.596476        -1.13507         2.49501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87935282     iterations=    13 aa      1.01729        0.812549         1.21974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38317229     iterations=    10 aa     0.167602        -1.12196        -1.73361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26644255     iterations=    13 aa     -2.32549       -0.965684         1.07909    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71313681     iterations=    10 aa     0.567729        0.879646        0.808012    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43805353     iterations=     6 aa     0.637048         1.12728        -2.77674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29222267     iterations=    13 aa     0.256516         1.96822        0.876146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16250634     iterations=    10 aa     -1.60070        0.999995         1.03779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38317229     iterations=    11 aa     -2.11098        -1.06886         1.01787    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71313681     iterations=    16 aa      1.07968       -0.103542        -1.17912    
guidesymopt> BEST orientation guidesym value     -20.71313681     for aa      1.079682050       -0.1035420003        -1.179124943     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5781312     RMS=    0.7879837072E-02
guidesymcheck> mean and sd:         0.4489184710        0.4408270369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.4701711270        2.4701711270       -3.7853659867
guidesymcheck> mean and sd:         0.4553035021        0.4233668328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.2589475466        2.4397750758       -3.7541080454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        706 E=    -120.241959920770     steps=   93 RMS= 0.65678E-02 Markov E=    -120.578131200870     t=       45.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        707 E=    -120.713281106506     steps=   76 RMS= 0.66828E-02 Markov E=    -120.578131200870     t=       45.0
guidesymopt> initial guidesym value for identity orientation=    -19.89873005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47858608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11481941     iterations=    10 aa    -0.827585        0.615429        -1.77124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17359676     iterations=    14 aa    -0.110864        0.214865        0.192713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00648951     iterations=    16 aa      2.63582        -1.45837        0.521711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96233721     iterations=     6 aa     0.519730        0.121230         2.46809    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94594186     iterations=    11 aa    -0.853338        0.582683E-01    -2.87072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06740055     iterations=     8 aa     -1.47802         1.17312         2.03609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27659881     iterations=     8 aa     0.900229       -0.389472        0.190196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19718228     iterations=    11 aa     0.228859         2.03005        -1.78296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27180501     iterations=     7 aa     -1.71139         1.42079        0.255759E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40764349     iterations=    17 aa      2.33557        0.807397         1.03721    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65064763     iterations=    13 aa    -0.263821        -2.30388        0.977966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40764349     iterations=    10 aa    -0.813428E-01     1.00743        -1.47360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17359676     iterations=     7 aa     -1.84950        -2.36684       -0.314719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40764349     iterations=    18 aa    -0.372481        0.869412       -0.878748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97939054     iterations=    12 aa    -0.184776         2.50744       -0.352750    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82745633     iterations=    11 aa    -0.110886        0.807822        -2.48386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87401062     iterations=     5 aa    -0.372356E-01    -1.96866        0.265556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40764349     iterations=     6 aa     -1.00448       -0.102568         1.46661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15460383     iterations=    11 aa     0.146511        0.288374        -2.90237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42123420     iterations=    12 aa     0.112184         2.24533        0.558054    
guidesymopt> BEST orientation guidesym value     -20.65064763     for aa    -0.2638213737        -2.303884245        0.9779662817     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7132811     RMS=    0.6682806413E-02
guidesymcheck> mean and sd:         0.5168247480        0.4980344796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.1844085284        2.1844085284       -3.6081961886
guidesymcheck> mean and sd:         0.4892346606        0.4447212244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0743590327        2.1442255670       -3.9550140442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        708 E=    -120.647955133573     steps=  178 RMS= 0.74898E-02 Markov E=    -120.713281106506     t=       45.2
guidesymopt> initial guidesym value for identity orientation=    -19.75675480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17148168    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17148168     iterations=    10 aa     0.287968         2.41228        -1.05349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86392892     iterations=     7 aa     -1.86682        -1.32288       -0.480628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06256129     iterations=     5 aa      2.39547       -0.158614        -1.95205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61062483     iterations=     8 aa      1.70137       -0.476130       -0.517309    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.17148168     iterations=    20 aa     -2.29637        0.247761E-01    0.734330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61062483     iterations=    10 aa      1.73132        0.156840        0.137686E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98892742     iterations=     6 aa    -0.193240       -0.704034        -1.58999    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.27268015     iterations=    16 aa     -1.15989       -0.347166         2.08269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15463085     iterations=    13 aa     -2.22890        0.321940       -0.934650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95720270     iterations=     8 aa      2.52703        -1.04707        -1.17894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79083385     iterations=    13 aa      1.24678         1.48304        -1.74970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95720270     iterations=     7 aa    -0.773117         2.37339        0.868072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15463085     iterations=    15 aa     -1.92442         1.72044        -1.45970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03802176     iterations=    13 aa      2.06405       -0.519921        -1.17206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78122542     iterations=    14 aa      2.98403       -0.774721        0.130258E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78022789     iterations=     9 aa      1.87328        -1.64039        0.133651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03802176     iterations=    15 aa    -0.921920       -0.791775        0.735565E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01994539     iterations=     5 aa     0.131771       -0.610499         1.81246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86392892     iterations=    10 aa     0.837591        0.444258        -1.07621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16262690     iterations=    11 aa     -1.51234        -1.67859        0.292640    
guidesymopt> BEST orientation guidesym value     -20.27268015     for aa     -1.159887849       -0.3471655882         2.082686217     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6479551     RMS=    0.7489843848E-02
guidesymcheck> mean and sd:         0.4904255428        0.3280111706 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5012251833        0.3674310624 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7624439015        3.0970609894       -3.4163113432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        709 E=    -120.780586189293     steps=  117 RMS= 0.70261E-02 Markov E=    -120.647955133573     t=       45.3
guidesymopt> initial guidesym value for identity orientation=    -19.75263807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24260877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26184682     iterations=    16 aa      1.51743        -2.22366        -1.84749    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47989096     iterations=     8 aa    -0.976056        0.362000        0.942076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72397601     iterations=     9 aa     -1.38842         1.76374        -1.57072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12201264     iterations=    22 aa     0.579425       -0.830854       -0.251948    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47989096     iterations=    10 aa     0.929742        -1.94709       -0.295689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80474450     iterations=    10 aa    -0.116916E-01   -0.222436         2.61955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92592435     iterations=    10 aa      1.43534         1.60363        -1.33955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12201264     iterations=    18 aa      1.15601        0.830189         2.55484    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47989096     iterations=     7 aa     0.413379         1.11843        -1.90029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21768613     iterations=    10 aa      1.33781         1.26473       -0.990351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12201264     iterations=    22 aa      1.15514        0.835597         2.56034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21768613     iterations=     9 aa     -2.05474        0.377001        -2.45326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88055513     iterations=    14 aa     0.898212        -1.46868        -1.00427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92134628     iterations=    13 aa      1.43563         1.78021        -1.17065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75267372     iterations=    14 aa     -2.43165       -0.941162E-01    -1.94721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12201264     iterations=    15 aa     0.901432       -0.491355        0.592741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12201264     iterations=     9 aa     0.257691        -1.01781       -0.908802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88055513     iterations=    10 aa      1.24116        -1.08914       -0.552301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85250738     iterations=    11 aa     -1.98241         2.27351       -0.605902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78031959     iterations=     8 aa     0.570353         2.45614         1.85823    
guidesymopt> BEST orientation guidesym value     -20.47989096     for aa    -0.9760557996        0.3620002795        0.9420757222     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7805862     RMS=    0.7026126667E-02
guidesymcheck> mean and sd:         0.4676699832        0.3331317948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4505112186        0.3145891063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        710 E=    -119.420909818087     steps=   91 RMS= 0.56257E-02 Markov E=    -120.780586189293     t=       45.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        711 E=    -120.781477458605     steps=   58 RMS= 0.62229E-02 Markov E=    -120.780586189293     t=       45.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        712 E=    -119.187060641410     steps=   96 RMS= 0.68091E-02 Markov E=    -120.781477458605     t=       45.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        713 E=    -120.781540521083     steps=   79 RMS= 0.70605E-02 Markov E=    -120.781477458605     t=       45.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        714 E=    -119.702599906662     steps=  112 RMS= 0.61093E-02 Markov E=    -120.781540521083     t=       45.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        715 E=    -119.669495685236     steps=  120 RMS= 0.45319E-02 Markov E=    -120.781540521083     t=       45.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        716 E=    -119.690889850920     steps=  132 RMS= 0.49787E-02 Markov E=    -120.781540521083     t=       45.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        717 E=    -120.348057727391     steps=   67 RMS= 0.57494E-02 Markov E=    -120.781540521083     t=       45.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        718 E=    -120.781533481051     steps=   70 RMS= 0.74290E-02 Markov E=    -120.781540521083     t=       45.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        719 E=    -120.056819010019     steps=   86 RMS= 0.72770E-02 Markov E=    -120.781533481051     t=       45.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        720 E=    -119.291663364334     steps=   77 RMS= 0.73165E-02 Markov E=    -120.781533481051     t=       45.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        721 E=    -118.790900847826     steps=  123 RMS= 0.78777E-02 Markov E=    -120.781533481051     t=       45.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        722 E=    -119.673377568641     steps=  155 RMS= 0.76145E-02 Markov E=    -120.781533481051     t=       46.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        723 E=    -119.725817842004     steps=   59 RMS= 0.68921E-02 Markov E=    -120.781533481051     t=       46.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        724 E=    -120.781253716362     steps=   60 RMS= 0.64378E-02 Markov E=    -120.781533481051     t=       46.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        725 E=    -120.090382403059     steps=  114 RMS= 0.67439E-02 Markov E=    -120.781253716362     t=       46.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        726 E=    -120.391522246518     steps=   61 RMS= 0.53847E-02 Markov E=    -120.781253716362     t=       46.2
guidesymopt> initial guidesym value for identity orientation=    -19.61776962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42205426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20881346     iterations=     9 aa     -1.06107         1.53244         1.06373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21360203     iterations=     9 aa      1.81344         1.98019        -1.41434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64917512     iterations=     9 aa      2.58066         1.50783       -0.663135E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79100557     iterations=    12 aa     -1.69620         1.88386        0.228603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65767557     iterations=     7 aa     -2.83269        -1.68927       -0.582255E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20881346     iterations=    11 aa      2.01671        0.523951        -1.63329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89242049     iterations=     9 aa     -2.14956         2.08679       -0.634549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63601701     iterations=     9 aa     -2.49942       -0.357466        0.464238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24765296     iterations=     8 aa     -1.81607         2.09737         1.36753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24244874     iterations=     9 aa      1.02130        0.771454        -2.47230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90794112     iterations=     8 aa      1.33771       -0.172804        0.914637E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21360203     iterations=    19 aa     0.226292       -0.986742       -0.898153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09620021     iterations=    12 aa      1.07483       -0.256193        -1.54540    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.42205426     iterations=    15 aa    -0.992569        0.296429         1.07563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90794112     iterations=     7 aa     0.649365E-01    -1.77243        -2.16666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79100557     iterations=    18 aa     0.392199       -0.489611        0.438527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56356581     iterations=    10 aa     0.359628        -2.51443        0.235797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27134546     iterations=     9 aa      1.96355        -1.38180        -1.22497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20881346     iterations=    12 aa      2.31605       -0.118200        -1.95710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20881346     iterations=    15 aa      1.06782         1.44187       -0.733176    
guidesymopt> BEST orientation guidesym value     -20.42205426     for aa    -0.1772115066         1.007943099       -0.9497240521     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3915222     RMS=    0.5384717182E-02
guidesymcheck> mean and sd:         0.5074620131        0.3781020243 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4780653525        0.3342212723 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        727 E=    -120.454361762680     steps=  136 RMS= 0.68389E-02 Markov E=    -120.391522246518     t=       46.3
guidesymopt> initial guidesym value for identity orientation=    -19.75861562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23282679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81773646     iterations=     7 aa      1.62287        0.813432        -1.54475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67996086     iterations=    24 aa    -0.663635        0.626867        -1.41009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19800679     iterations=     8 aa     -1.49210         1.57441       -0.102036E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19800679     iterations=    12 aa    -0.461045         2.19291       -0.629398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52817041     iterations=    10 aa     0.743557        0.873178        -2.68581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89809045     iterations=    16 aa    -0.194105         1.02817         1.18328    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52817041     iterations=    10 aa    -0.758489        0.324635        0.795592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59539838     iterations=     9 aa      2.92377        0.856095       -0.874458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20769445     iterations=    16 aa     -1.57838         2.27235        -1.50114    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52817041     iterations=    14 aa    -0.169339        0.823538        -1.02382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23282679     iterations=    21 aa    -0.665677       -0.574244       -0.630882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23282679     iterations=    19 aa    -0.612256       -0.621530       -0.479192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23282679     iterations=    10 aa    -0.931849         2.28116        0.896189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74827208     iterations=    11 aa    -0.499537        -1.71233         1.88356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75563913     iterations=    11 aa      1.42595        -1.80899         1.72927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67996086     iterations=     6 aa    -0.118683        -1.20016         2.71346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20769445     iterations=    13 aa     -1.12713         2.74137        -1.56824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89809045     iterations=    22 aa      1.12340        0.166853        -1.74853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67996086     iterations=    11 aa     0.961943        -2.44514        -1.08006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26691227     iterations=    11 aa     0.977240        -1.29559         2.73197    
guidesymopt> BEST orientation guidesym value     -20.52817041     for aa    -0.1693385702        0.8235380624        -1.023824428     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4543618     RMS=    0.6838861119E-02
guidesymcheck> mean and sd:         0.4573122954        0.3041559121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4536055411        0.3093516107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        728 E=    -119.844022423180     steps=   68 RMS= 0.67458E-02 Markov E=    -120.454361762680     t=       46.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        729 E=    -119.983041276674     steps=   74 RMS= 0.56369E-02 Markov E=    -120.454361762680     t=       46.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        730 E=    -119.103587052764     steps=  122 RMS= 0.69557E-02 Markov E=    -120.454361762680     t=       46.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        731 E=    -120.071055714765     steps=  154 RMS= 0.60687E-02 Markov E=    -120.454361762680     t=       46.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        732 E=    -120.038535709553     steps=   97 RMS= 0.65934E-02 Markov E=    -120.454361762680     t=       46.6
guidesymopt> initial guidesym value for identity orientation=    -20.47547722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79159616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54922535     iterations=     7 aa     0.748110E-01   -0.285901E-01   -0.139701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05267882     iterations=     7 aa    -0.598368        -1.90872        -1.47345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08643117     iterations=     8 aa     0.312000       -0.404031       -0.116496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72320843     iterations=    10 aa      2.54666       -0.711957        -1.22221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46512119     iterations=    16 aa     -1.21612         2.25623         1.55650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43351136     iterations=     8 aa     -1.27856       -0.927775        -2.38495    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79159616     iterations=    14 aa    -0.353297        -2.11572        0.794713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15198081     iterations=     6 aa     -2.47543        0.697890         1.34428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09278450     iterations=    12 aa     0.527123        0.820598E-01    -2.19731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46512119     iterations=    12 aa     0.244345E-01    -1.26930         1.69494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35265541     iterations=    10 aa     -1.49653         2.01313        -1.16940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35979766     iterations=    12 aa     -1.36957        0.499808       -0.126533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54922535     iterations=    10 aa    -0.296438E-01   -0.118203        -3.04037    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37202129     iterations=    16 aa      2.19275       -0.853359        0.465893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54922535     iterations=    14 aa      2.77367         1.58609       -0.930487E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69296035     iterations=    10 aa     0.250687E-01    -1.22967        -1.79141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19726389     iterations=    13 aa     -2.29882         1.63716        0.701177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79159616     iterations=    21 aa    -0.868834        -1.88970        0.478750    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37202129     iterations=    11 aa      2.06396         2.04278         1.28745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79159616     iterations=    12 aa    -0.902092         1.24160         2.49410    
guidesymopt> BEST orientation guidesym value     -21.37202129     for aa      2.063964493         2.042781167         1.287451045     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0385357     RMS=    0.6593416203E-02
guidesymcheck> mean and sd:         0.3642870790        0.2973711054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3366571392        1.3366571392       -3.1512230926
guidesymcheck> mean and sd:         0.3891740134        0.3293244322 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        733 E=    -119.911291777341     steps=   64 RMS= 0.75714E-02 Markov E=    -120.038535709553     t=       46.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        734 E=    -120.149936349857     steps=  142 RMS= 0.59248E-02 Markov E=    -120.038535709553     t=       46.8
guidesymopt> initial guidesym value for identity orientation=    -20.13308678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19974026    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34909051     iterations=    12 aa     0.974424        -2.06596         1.13766    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32696702     iterations=     6 aa     0.224591        -1.26300         2.35937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95157804     iterations=    24 aa     -1.55935         2.71474       -0.734679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19974026     iterations=     8 aa     0.874089E-01    0.390091E-01     1.23798    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51298232     iterations=    14 aa    -0.376343       -0.833159        0.194844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19974026     iterations=    10 aa     0.840696E-01   -0.325438E-01   -0.339119    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51298232     iterations=    12 aa     0.210412       -0.973915         1.37147    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00597477     iterations=    13 aa    -0.433552        0.729066       -0.357908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59844148     iterations=    26 aa      1.08684        0.869773E-01     1.07288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09894725     iterations=     9 aa    -0.149073       -0.544309       -0.263143    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00597477     iterations=    12 aa      2.48724        0.638042         1.02394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51298232     iterations=    19 aa     0.865501E-01   -0.965910         1.14541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51298232     iterations=    13 aa      1.23955         1.85348       -0.660429E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14428734     iterations=    19 aa     -1.06595        -1.57698        0.894793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19974026     iterations=     8 aa    -0.114464E-01   -0.131125        -2.91366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98817855     iterations=     8 aa    -0.889566        -2.06969         1.69843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14428734     iterations=    12 aa    -0.492153        -1.98647         1.34820    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00597477     iterations=    16 aa      2.31582       -0.549951        0.612311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79760460     iterations=    10 aa      1.89442        0.911945         1.80441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02721662     iterations=    10 aa      1.39071        -1.55183        -1.11922    
guidesymopt> BEST orientation guidesym value     -21.00597477     for aa      2.487236538        0.6380419318         1.023937935     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1499363     RMS=    0.5924754061E-02
guidesymcheck> mean and sd:         0.3967520754        0.3020732106 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3975534443        0.3113923843 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4214632824        1.4306918730       -3.8347819213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        735 E=    -119.977970740500     steps=   94 RMS= 0.68245E-02 Markov E=    -120.149936349857     t=       46.9
guidesymopt> initial guidesym value for identity orientation=    -20.14388105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62092121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56500642     iterations=    10 aa     0.919752        0.631317       -0.165455E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68608129     iterations=     9 aa    -0.979958         2.28400         1.35813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27687669     iterations=     7 aa     -2.23628        -2.06392        0.224803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56500642     iterations=    10 aa    -0.347719         1.36168         2.10769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45307677     iterations=     8 aa     0.305639        -1.08767        -1.38582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56500642     iterations=    10 aa     -1.32974         2.42831        -1.71679    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78783743     iterations=    15 aa    -0.592409        0.581392        0.129357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52588945     iterations=    12 aa     -2.07288        -1.27566         1.50898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62092121     iterations=    13 aa     -1.34744         1.61703        0.106694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25690940     iterations=    14 aa    -0.945631        -1.17703       -0.997622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38078674     iterations=    21 aa     -2.30795         1.04308        -1.36224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52014449     iterations=    15 aa      2.10018       -0.928804       -0.953487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88541130     iterations=    11 aa    -0.787899        0.504418         2.37313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29965294     iterations=    11 aa     -1.38579        -1.05487        0.635477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52014449     iterations=    15 aa    -0.734237         1.23961        -2.58259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33622287     iterations=    12 aa     -1.18308        0.131497        0.187857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56500642     iterations=    11 aa     0.984287        0.529944       -0.208987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62092121     iterations=    21 aa     -1.36647       -0.843909        -2.80589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25831738     iterations=     7 aa      1.06243        -2.27004        0.211148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56500642     iterations=    10 aa     -1.51177        -1.35377        0.150957    
guidesymopt> BEST orientation guidesym value     -20.78783743     for aa    -0.5924091630        0.5813924807        0.1293570555     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9779707     RMS=    0.6824477935E-02
guidesymcheck> mean and sd:         0.4584223750        0.3489794353 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5327833717        1.5327833717       -3.2896564244
guidesymcheck> mean and sd:         0.4597883062        0.3693653117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.1720052418        3.7047886135       -3.2896564244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        736 E=    -119.020916294960     steps=  101 RMS= 0.77335E-02 Markov E=    -119.977970740500     t=       47.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        737 E=    -119.545979429365     steps=   97 RMS= 0.68788E-02 Markov E=    -119.977970740500     t=       47.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        738 E=    -119.492828478868     steps=   83 RMS= 0.76304E-02 Markov E=    -119.977970740500     t=       47.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        739 E=    -119.648730973800     steps=   62 RMS= 0.69312E-02 Markov E=    -119.977970740500     t=       47.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        740 E=    -120.037453122020     steps=  126 RMS= 0.77124E-02 Markov E=    -119.977970740500     t=       47.2
guidesymopt> initial guidesym value for identity orientation=    -20.42386953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69008314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66300816     iterations=    12 aa     -2.33934        0.809876        -1.31856    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94747684     iterations=    14 aa    -0.398515        0.708581       -0.304485    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97406417     iterations=    11 aa     -1.73289        -1.20279        0.396479E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30469636     iterations=     6 aa     -1.71630       -0.159076        0.366964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61707838     iterations=    11 aa      1.44094         1.52058         1.41859    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40376318     iterations=     6 aa     0.404388        0.633245        -1.56166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61707838     iterations=     8 aa      1.77739       -0.393776        0.391590E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77974491     iterations=     9 aa     0.636218       -0.833527         2.10982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78770312     iterations=    12 aa    -0.622712        0.647429       -0.662991    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97406417     iterations=     6 aa     0.234935        -2.38625         1.20990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94747684     iterations=    10 aa     -1.33442        -2.29182        -1.05937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33148518     iterations=     9 aa      1.38103        -1.14697        0.777679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51667713     iterations=    11 aa     -1.02376        -1.11099         1.23695    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97406417     iterations=    12 aa     0.336774         1.05982         1.24644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94747684     iterations=    15 aa      2.51639        0.538186E-01    0.857137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54493570     iterations=     9 aa    -0.556817        0.727044         2.98738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66923251     iterations=    10 aa     0.367105        -1.19142       -0.955502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77974491     iterations=    17 aa     0.302323       -0.892902         1.51656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94747684     iterations=    10 aa    -0.654185        0.490985        0.478692    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25153566     iterations=     8 aa      2.14127       -0.875669         2.12983    
guidesymopt> BEST orientation guidesym value     -20.97406417     for aa     0.2349354608        -2.386246130         1.209900357     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0374531     RMS=    0.7712352484E-02
guidesymcheck> mean and sd:         0.4793480168        0.3659581423 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7090753478        1.7090753478       -3.0058342334
guidesymcheck> mean and sd:         0.4975869751        0.3850622347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6752365289        2.7604596263       -3.3884543065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        741 E=    -119.858495564805     steps=  191 RMS= 0.70464E-02 Markov E=    -120.037453122020     t=       47.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        742 E=    -119.900467484048     steps=  112 RMS= 0.78714E-02 Markov E=    -120.037453122020     t=       47.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        743 E=    -120.111175558379     steps=  139 RMS= 0.63342E-02 Markov E=    -120.037453122020     t=       47.5
guidesymopt> initial guidesym value for identity orientation=    -20.45155865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74366420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64139001     iterations=    13 aa     0.388606         2.36035        0.212558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62856210     iterations=    31 aa     0.613534         2.15924        0.783155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52564373     iterations=    12 aa      1.17154        -1.66501        -1.25038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42426845     iterations=     9 aa    -0.475696        0.291019        -2.02350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64139001     iterations=    16 aa    -0.908590       -0.112509        -1.99962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10857366     iterations=    10 aa     -2.64334       -0.799820         1.04510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47266220     iterations=     7 aa     -1.43411        -2.81152        0.576983E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43131318     iterations=    14 aa      2.36492         1.52938       -0.142974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71537812     iterations=     9 aa      1.42843         1.09048         2.41123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47266220     iterations=    13 aa     0.232263         3.10456       -0.434046E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67391039     iterations=    12 aa    -0.996962       -0.625259         2.36647    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76609497     iterations=    13 aa    -0.471845         3.08029        -1.56806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62669235     iterations=     9 aa     0.934272E-02    0.532455        -1.53370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04597453     iterations=     7 aa      1.32342         1.21063       -0.999910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54981165     iterations=    16 aa     0.716577         1.31610        -1.06459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43131318     iterations=     9 aa     -3.00884         1.12236        0.515759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67391039     iterations=    19 aa    -0.835915E-01    -2.42021       -0.886641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52564373     iterations=     8 aa     0.633645        -2.13131        -1.62281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62856210     iterations=    14 aa     -1.07260        0.369626E-01    -1.16733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52564373     iterations=    11 aa      1.52995         1.20060        0.962643    
guidesymopt> BEST orientation guidesym value     -20.76609497     for aa    -0.4718446976         3.080292136        -1.568064622     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1111756     RMS=    0.6334159691E-02
guidesymcheck> mean and sd:         0.4675185528        0.3298422270 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4710541670        0.3320431752 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5405760372        2.9165799106       -3.1264220840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        744 E=    -118.502302388032     steps=  131 RMS= 0.79673E-02 Markov E=    -120.111175558379     t=       47.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        745 E=    -118.487958728311     steps=   74 RMS= 0.66942E-02 Markov E=    -120.111175558379     t=       47.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        746 E=    -119.704335880189     steps=  103 RMS= 0.75788E-02 Markov E=    -120.111175558379     t=       47.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        747 E=    -120.017598289835     steps=  114 RMS= 0.75087E-02 Markov E=    -120.111175558379     t=       47.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        748 E=    -118.887236721962     steps=   91 RMS= 0.73505E-02 Markov E=    -120.111175558379     t=       47.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        749 E=    -119.736731581291     steps=   99 RMS= 0.58343E-02 Markov E=    -120.111175558379     t=       47.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        750 E=    -120.262055517494     steps=   74 RMS= 0.76038E-02 Markov E=    -120.111175558379     t=       47.9
guidesymopt> initial guidesym value for identity orientation=    -20.24264817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77022339    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77022339     iterations=    24 aa      1.82213        -1.65244       -0.658384E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65974690     iterations=    27 aa      1.01080       -0.354206        -1.94690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22152463     iterations=    10 aa    -0.437944        -2.06642         1.39112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55992375     iterations=     8 aa     -2.18005         1.44387         1.61424    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30024592     iterations=    12 aa     0.609930         2.80297        0.228071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51491380     iterations=    10 aa    -0.460203        -1.65371       -0.518185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51491380     iterations=    12 aa      2.24280       -0.822594E-01     1.97985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65694350     iterations=    17 aa      2.34329       -0.499342        0.690090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16769104     iterations=    10 aa     -1.35304        0.607486        -1.29432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70642701     iterations=    20 aa     0.381845         2.02247        -1.31324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30545201     iterations=     8 aa     -1.49879        0.548308         2.75385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65974690     iterations=    19 aa     0.527100        0.730199        0.421691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55347132     iterations=    13 aa      1.87867         1.62008        -1.43980    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22152463     iterations=    15 aa    -0.798752         2.35663        -1.88993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10976545     iterations=    11 aa    -0.597772        0.846878        0.546286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70642701     iterations=    10 aa    -0.411778        -1.49670        -1.75242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55347132     iterations=    13 aa    -0.165218        -1.13111        -1.05571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65542308     iterations=    20 aa    -0.976320         1.59449        -2.92288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27980512     iterations=    11 aa      2.16369         1.47688        0.194398E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51109107     iterations=    32 aa      1.53236         1.72048       -0.273171    
guidesymopt> BEST orientation guidesym value     -20.77022339     for aa      2.107935355         1.931863163         1.001854540     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2620555     RMS=    0.7603756825E-02
guidesymcheck> mean and sd:         0.4942974790        0.4042733712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.0785998733        2.0785998733       -3.1203003478
guidesymcheck> mean and sd:         0.5309141867        0.4779038169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.8818806918        4.9604805650       -3.1203003478
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        751 E=    -119.266739269835     steps=   98 RMS= 0.74935E-02 Markov E=    -120.262055517494     t=       48.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        752 E=    -119.520530177270     steps=   88 RMS= 0.58270E-02 Markov E=    -120.262055517494     t=       48.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        753 E=    -119.852919030811     steps=   79 RMS= 0.63754E-02 Markov E=    -120.262055517494     t=       48.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        754 E=    -119.960324558807     steps=   96 RMS= 0.57359E-02 Markov E=    -120.262055517494     t=       48.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        755 E=    -120.262682072595     steps=   67 RMS= 0.77507E-02 Markov E=    -120.262055517494     t=       48.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        756 E=    -119.776396462823     steps=  129 RMS= 0.70064E-02 Markov E=    -120.262682072595     t=       48.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        757 E=    -119.788214211012     steps=  167 RMS= 0.62359E-02 Markov E=    -120.262682072595     t=       48.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        758 E=    -119.595613437774     steps=  128 RMS= 0.78546E-02 Markov E=    -120.262682072595     t=       48.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        759 E=    -119.987611989938     steps=  123 RMS= 0.75719E-02 Markov E=    -120.262682072595     t=       48.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        760 E=    -119.440705618075     steps=  119 RMS= 0.75456E-02 Markov E=    -120.262682072595     t=       48.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        761 E=    -120.281117239638     steps=   94 RMS= 0.70130E-02 Markov E=    -120.262682072595     t=       48.6
guidesymopt> initial guidesym value for identity orientation=    -20.15557744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58480620    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71980664     iterations=    11 aa    -0.961494        -2.22768        -1.05177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58480620     iterations=    15 aa     -1.87489         1.24689        0.138675E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30254288     iterations=     7 aa    -0.834389         1.55112        0.738925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17236981     iterations=     6 aa     0.125418        0.710281E-01    0.520436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24374965     iterations=     8 aa      1.40893        -2.57957        0.758027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30121995     iterations=     9 aa      1.37278        0.478406        0.837358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38657137     iterations=    10 aa      1.19794       -0.281983         1.25081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30871275     iterations=     7 aa     0.409435E-01    0.706105       -0.571362    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71980664     iterations=     9 aa     -1.16893        -2.17569        -1.12510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55645529     iterations=     9 aa    -0.442267E-01   -0.613616         1.73900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21731107     iterations=     8 aa      2.50293        0.199892        0.501619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24374965     iterations=    15 aa     0.143738        0.527516         1.16271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58768833     iterations=    14 aa      1.22634        0.359413       -0.948928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17954392     iterations=    17 aa    -0.166414        0.234135         1.53850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52308024     iterations=    11 aa     -1.07762        0.511090        -1.90079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58480620     iterations=    15 aa     -1.32780         1.85178       -0.371516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55645529     iterations=    10 aa      2.52662        0.704892       -0.236467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70387587     iterations=     5 aa      2.10749         1.37521        -1.49060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64142876     iterations=    15 aa    -0.195406         1.25251         1.95492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58480620     iterations=     8 aa     -2.31439       -0.804039        0.939521    
guidesymopt> BEST orientation guidesym value     -20.71980664     for aa     -1.168931315        -2.175690380        -1.125100915     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2811172     RMS=    0.7013021951E-02
guidesymcheck> mean and sd:         0.4838394206        0.3370722479 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4850238836        0.3527117346 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5620467842        2.3845330167       -3.3959676728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        762 E=    -119.572844124540     steps=   77 RMS= 0.69880E-02 Markov E=    -120.281117239638     t=       48.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        763 E=    -118.511193792716     steps=  115 RMS= 0.70204E-02 Markov E=    -120.281117239638     t=       48.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        764 E=    -119.353969854603     steps=   89 RMS= 0.66900E-02 Markov E=    -120.281117239638     t=       48.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        765 E=    -120.378009746617     steps=  109 RMS= 0.61947E-02 Markov E=    -120.281117239638     t=       48.9
guidesymopt> initial guidesym value for identity orientation=    -20.05463398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40786882    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59858884     iterations=    10 aa      3.03618       -0.709198        0.493953    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40429709     iterations=    11 aa    -0.873692        0.702483E-01    -1.74276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18673246     iterations=     8 aa      1.22137        -1.36132        0.558027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23840163     iterations=    10 aa      1.19398        -1.82072       -0.484055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32681648     iterations=    11 aa      2.78374        0.318660         1.10091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33348051     iterations=    10 aa    -0.411462        -1.12402        -1.28643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34948073     iterations=     7 aa      1.27101       -0.124859        0.861444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18673246     iterations=     8 aa     0.301106E-01     1.37335       -0.607819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40429709     iterations=     5 aa      1.86065         1.49212       -0.157811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38577478     iterations=    13 aa     -1.05219        0.626700       -0.883601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31468244     iterations=    22 aa      1.21689        -1.86969         1.53596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91717629     iterations=    21 aa      1.10553        0.816977        0.521623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32007731     iterations=    10 aa      1.15124        -1.61514        -1.37088    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47324740     iterations=    16 aa    -0.429882        -1.11868        -2.35614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40786882     iterations=     9 aa     -1.08239        0.292689        -1.51849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40824826     iterations=     8 aa     0.398357       -0.579700         2.38675    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69077002     iterations=    10 aa     -1.00652        -2.18923        -1.05127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40035724     iterations=     6 aa     0.575599        0.957437        0.723148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47324740     iterations=     8 aa     -1.18523         1.92797       -0.405156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93507280     iterations=     6 aa    -0.663504        -2.42977         1.23531    
guidesymopt> BEST orientation guidesym value     -20.69077002     for aa     -1.006519620        -2.189232019        -1.051265096     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3780097     RMS=    0.6194668021E-02
guidesymcheck> mean and sd:         0.5132735055        0.4667371393 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.3900851982        2.3900851982       -2.8956629096
guidesymcheck> mean and sd:         0.4829540548        0.3522878486 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        766 E=    -119.829489056137     steps=   96 RMS= 0.72435E-02 Markov E=    -120.378009746617     t=       49.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        767 E=    -120.084235434578     steps=   77 RMS= 0.72943E-02 Markov E=    -120.378009746617     t=       49.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        768 E=    -118.826221808856     steps=  129 RMS= 0.62828E-02 Markov E=    -120.378009746617     t=       49.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        769 E=    -120.136566317735     steps=  167 RMS= 0.77568E-02 Markov E=    -120.378009746617     t=       49.2
guidesymopt> initial guidesym value for identity orientation=    -20.22878188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62056801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19930267     iterations=     6 aa    -0.754107       -0.348375        -2.87467    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62056801     iterations=    15 aa      2.26301         1.75488         1.46887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04120253     iterations=    11 aa      1.22929        0.972812       -0.588882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62056801     iterations=    10 aa     -1.10959        0.151526E-01     1.79230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27475308     iterations=     9 aa    -0.111088         2.63648         1.95168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29087174     iterations=    17 aa    -0.144791        0.843566E-01     2.30361    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62056801     iterations=    44 aa    -0.300591        0.912414       -0.474923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25641681     iterations=     7 aa     -2.18172        0.291655        -1.64052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30236627     iterations=    15 aa     0.507308        -1.95660        -1.60354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13795780     iterations=    15 aa      1.46115       -0.528515        -1.54943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13795780     iterations=     5 aa     -1.88933        0.375731        -1.11286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36148296     iterations=     9 aa      1.87557        -2.35853        0.850497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04120253     iterations=    12 aa     -1.38949         1.38726         1.96331    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62056801     iterations=    16 aa    -0.540654        0.782211        0.539929E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42451343     iterations=     6 aa     -2.22130        0.713077        0.364131    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62056801     iterations=    14 aa     -1.02627        0.217211         1.44285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17309272     iterations=    10 aa      1.52514        -1.00272        0.315830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29087174     iterations=    10 aa     -2.35576        -1.92684       -0.141582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32775631     iterations=    11 aa     -1.62905        0.879491         1.41299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14307885     iterations=     8 aa     -1.43647        0.651069       -0.834915    
guidesymopt> BEST orientation guidesym value     -20.62056801     for aa    -0.5406543445        0.7822112338        0.5399294619E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1365663     RMS=    0.7756809157E-02
guidesymcheck> mean and sd:         0.5281567893        0.4633666952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9569537164        1.9569537164       -3.7950236153
guidesymcheck> mean and sd:         0.5355338109        0.4693978372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.3562286074        2.7091156731       -3.2346991747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        770 E=    -118.917586327319     steps=  202 RMS= 0.65749E-02 Markov E=    -120.136566317735     t=       49.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        771 E=    -120.125257027211     steps=   53 RMS= 0.79436E-02 Markov E=    -120.136566317735     t=       49.4
guidesymopt> initial guidesym value for identity orientation=    -20.22734880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48103867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38251776     iterations=     6 aa     0.608728        -1.33069       -0.543912E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14631813     iterations=     8 aa    -0.421575         1.65750         2.57086    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53001285     iterations=     8 aa     0.505496        -1.14906       -0.704000    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53001285     iterations=    10 aa      1.31962         1.02410         2.34734    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53001285     iterations=    13 aa      1.35429        0.101074         1.42097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20416624     iterations=    14 aa    -0.586527E-01    -2.03592         2.13272    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67554479     iterations=    14 aa     -2.75288        -1.09022        -1.51400    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67554479     iterations=    17 aa    -0.417304        0.869282       -0.238464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48780037     iterations=    17 aa     -2.70217         1.38085         1.54041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42563903     iterations=    10 aa     0.781311         1.30378       -0.831730    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21693798     iterations=     8 aa     -1.57440        0.210323         1.88743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30846267     iterations=    12 aa     -1.37950       -0.632754        0.977622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21823687     iterations=     9 aa    -0.975088        0.999686E-02     2.33971    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48103867     iterations=    15 aa    -0.430834       -0.814052        0.822605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35353091     iterations=     9 aa     -1.92404       -0.561319        -2.10482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20416624     iterations=     7 aa    -0.533375         1.93789        -2.09461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09088928     iterations=     7 aa    -0.443109        -1.24836        0.769487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25821627     iterations=     7 aa     0.504975       -0.924195       -0.961726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20416624     iterations=    10 aa     -1.33787        0.924603        -1.11813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35353091     iterations=    12 aa     0.441295         1.60706       -0.595684    
guidesymopt> BEST orientation guidesym value     -20.67554479     for aa    -0.4173044852        0.8692818868       -0.2384644297     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1252570     RMS=    0.7943602343E-02
guidesymcheck> mean and sd:         0.5268470840        0.4674939041 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0720660523        2.0720660523       -3.7888568996
guidesymcheck> mean and sd:         0.5313181389        0.4637798772 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.2665145991        2.6275179671       -3.2203524135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        772 E=    -119.529798634734     steps=   76 RMS= 0.60959E-02 Markov E=    -120.125257027211     t=       49.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        773 E=    -119.689662369502     steps=   73 RMS= 0.72941E-02 Markov E=    -120.125257027211     t=       49.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        774 E=    -119.708017926547     steps=  125 RMS= 0.60807E-02 Markov E=    -120.125257027211     t=       49.5
guidesymopt> initial guidesym value for identity orientation=    -20.30290407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54968855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04218567     iterations=     8 aa      2.53675       -0.942099       -0.547606E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72727463     iterations=    19 aa     -1.78253         1.16911        0.292196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72727463     iterations=    10 aa     -1.32236         1.65572       -0.831603E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56936878     iterations=    12 aa      2.00250        0.719288       -0.271043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62288077     iterations=    20 aa      1.28740        -2.50009         1.07616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63541667     iterations=    14 aa    -0.435678         3.10466        -1.47727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54968855     iterations=    10 aa     0.663844        -1.28486         2.24270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56931667     iterations=    12 aa     -1.35581        -1.20954         1.03913    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56277125     iterations=    13 aa     0.988617         1.55415         1.99349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37887880     iterations=     5 aa     0.871260         1.67624        -1.37212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56936878     iterations=    15 aa    -0.430020       -0.993729         1.06878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51890279     iterations=     7 aa    -0.973042        0.903114       -0.405281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56277125     iterations=    10 aa     -1.01669         1.48740        -1.01862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40531400     iterations=     8 aa      2.26839       -0.461279         1.51036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39739231     iterations=    15 aa    -0.934809         1.43716         1.88411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56936878     iterations=    24 aa      1.46081         1.54907        0.286959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39726317     iterations=    14 aa     -1.95112       -0.466685        -2.22162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04218567     iterations=     8 aa    -0.409163        0.154982       -0.192445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53665787     iterations=     9 aa     -1.42485        -1.38884        0.637835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54968855     iterations=    26 aa      2.05187        0.447609       -0.670871    
guidesymopt> BEST orientation guidesym value     -20.72727463     for aa     -1.322362021         1.655716916       -0.8316030661E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7080179     RMS=    0.6080690063E-02
guidesymcheck> mean and sd:         0.5194975007        0.4032057723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1669138661        2.1669138661       -3.4035587487
guidesymcheck> mean and sd:         0.5144226594        0.3736931113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6771879586        3.0353944359       -3.3557184426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        775 E=    -119.399867701540     steps=   75 RMS= 0.66650E-02 Markov E=    -119.708017926547     t=       49.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        776 E=    -119.508818968051     steps=  179 RMS= 0.73301E-02 Markov E=    -119.708017926547     t=       49.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        777 E=    -119.934132522669     steps=   89 RMS= 0.70462E-02 Markov E=    -119.708017926547     t=       49.8
guidesymopt> initial guidesym value for identity orientation=    -20.39266787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43086714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49627303     iterations=    10 aa      2.38219        0.294203        0.780540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20785841     iterations=     9 aa     -1.18203        0.660970        -1.19374    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68934022     iterations=    14 aa    -0.909869        -1.13725        -2.63986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43086714     iterations=    19 aa    -0.629366E-01    0.174188        0.527417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40244203     iterations=     7 aa     -2.32251       -0.113832        -2.03110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32558905     iterations=    15 aa     0.239024        -2.01764         2.24897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18255946     iterations=    14 aa    -0.853382         1.44992         1.73946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54310492     iterations=    11 aa     0.212174         2.16775        0.883006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18255946     iterations=    16 aa    -0.283940         1.50663         1.20939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17722997     iterations=    11 aa     0.434705        0.218139         1.99535    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68934022     iterations=    12 aa      1.58672         2.14003        -1.45726    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40143338     iterations=    11 aa    -0.376280         1.21122        0.356444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38526640     iterations=    13 aa    -0.166756       -0.733290         1.29303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29289623     iterations=    12 aa     0.296435         2.59062       -0.365845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49509763     iterations=    19 aa    -0.117966         1.08816        -1.51816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57167692     iterations=    10 aa    -0.229377        0.961197       -0.684097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36915834     iterations=    13 aa     -2.38411         1.21449         1.92141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41096131     iterations=    25 aa     0.518504E-01    0.252837E-01    -2.58092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39497017     iterations=    14 aa    -0.371970       -0.940616        0.325894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37215618     iterations=    10 aa      2.66552        0.337610        -1.40074    
guidesymopt> BEST orientation guidesym value     -20.68934022     for aa      1.586722264         2.140027653        -1.457259151     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9341325     RMS=    0.7046169585E-02
guidesymcheck> mean and sd:         0.5324141611        0.4467489305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.8509851431        2.8509851431       -3.4665517445
guidesymcheck> mean and sd:         0.5094239230        0.3610007513 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6245571797        1.7327052654       -3.7064480453
      62        1.7803942342        2.5253651612       -3.3775248585
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        778 E=     -119.1969919297 steps=  116 RMS= 0.74537E-02                               t=       49.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        779 E=     -119.2565650672 steps=  100 RMS= 0.56471E-02                               t=       50.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        780 E=    -118.827027929100     steps=  113 RMS= 0.79714E-02 Markov E=    -119.934132522669     t=       50.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        781 E=    -120.149465850591     steps=  122 RMS= 0.69947E-02 Markov E=    -119.934132522669     t=       50.1
guidesymopt> initial guidesym value for identity orientation=    -20.35895485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90121228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14753026     iterations=    14 aa     -1.26963         1.94090        0.538298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14332794     iterations=    14 aa      1.52490        -2.23254        0.470346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14753026     iterations=     8 aa      2.00086         1.47796       -0.986440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14487073     iterations=     6 aa     -1.36207         1.77599        0.846166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70331808     iterations=    13 aa      1.63729         1.38887       -0.780496E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70331808     iterations=    17 aa    -0.979834       -0.314348       -0.840611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70331808     iterations=    11 aa    -0.683187       -0.724611        0.813014E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44489877     iterations=    13 aa      1.40333       -0.200039       -0.495722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71295691     iterations=    16 aa    -0.741903        -2.02570        0.519129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19270942     iterations=     8 aa     0.334614       -0.153014        0.405346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61354244     iterations=    14 aa     -1.65004         1.90262        -1.17598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39237316     iterations=    14 aa     -2.28637        0.364905        0.132344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10237613     iterations=    12 aa    -0.521797         1.77725        0.390650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46705369     iterations=    11 aa     0.817363       -0.951911       -0.706853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14332794     iterations=    13 aa      1.34555        -2.32505        0.425107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14753026     iterations=     7 aa     -2.48332        0.760606         1.14530    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90121228     iterations=    19 aa    -0.555363         2.21814       -0.651105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35213827     iterations=    16 aa      1.65669        -1.19691       -0.483937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71295691     iterations=    10 aa      1.17772       -0.278083        -1.81528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50770768     iterations=    12 aa    -0.458820E-01    0.968147E-01    0.993325    
guidesymopt> BEST orientation guidesym value     -20.90121228     for aa     -2.195548484        -1.398465282         1.266075867     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1494659     RMS=    0.6994679314E-02
guidesymcheck> mean and sd:         0.4786761545        0.3971680585 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7279235375        1.7279235375       -3.7820295388
guidesymcheck> mean and sd:         0.4663618476        0.3797115838 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9160220930        2.7927793364       -3.5362494276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        782 E=    -119.392200438759     steps=  100 RMS= 0.76717E-02 Markov E=    -120.149465850591     t=       50.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        783 E=    -118.820809117471     steps=   90 RMS= 0.72371E-02 Markov E=    -120.149465850591     t=       50.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        784 E=    -118.150724557343     steps=  143 RMS= 0.79934E-02 Markov E=    -120.149465850591     t=       50.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        785 E=    -119.133025253790     steps=  102 RMS= 0.79811E-02 Markov E=    -120.149465850591     t=       50.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        786 E=    -120.160553955032     steps=   92 RMS= 0.54504E-02 Markov E=    -120.149465850591     t=       50.4
guidesymopt> initial guidesym value for identity orientation=    -20.76794527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35598144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07895832     iterations=     9 aa    -0.915216         1.14919         2.65088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69246857     iterations=     8 aa     0.649857        -1.12591         2.34623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07895832     iterations=    20 aa     0.172396        -2.31949         1.01491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07895832     iterations=    23 aa    -0.652078         1.18406         2.37826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44878402     iterations=    12 aa     -1.13627       -0.380581         1.01219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65374402     iterations=    13 aa     0.925248         1.84394        0.547365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85617880     iterations=     9 aa    -0.857441        -2.00808        0.871478    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61757343     iterations=    13 aa     -1.14214       -0.799031         2.73685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62442479     iterations=     9 aa     0.890320       -0.920758        0.293536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62442479     iterations=    12 aa      1.63323         1.68629        -1.70346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48924264     iterations=    11 aa    -0.404048        -2.02199       -0.789160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86547359     iterations=    14 aa      1.14810       -0.952633E-01   -0.674552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61623392     iterations=    10 aa     -1.68105        0.538191        -2.42070    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26530697     iterations=    12 aa     -2.17241         1.07646         1.30980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84862851     iterations=    12 aa    -0.308042E-02    0.638607E-01    0.195097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46621088     iterations=     7 aa     -1.43021       -0.110995        0.437410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65374402     iterations=     8 aa      1.68965         1.10857       -0.113505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07895832     iterations=    12 aa    -0.707473        -2.07258        0.587033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65007145     iterations=     9 aa      1.33476        0.275343         1.07210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48804075     iterations=     7 aa    -0.606376         1.09908         1.17284    
guidesymopt> BEST orientation guidesym value     -21.35598144     for aa      1.512065741         2.237537271        -1.317298063     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1605540     RMS=    0.5450442079E-02
guidesymcheck> mean and sd:         0.4080619696        0.3771711044 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6159917123        1.6159917123       -3.3734044182
      34        1.8660940387        1.8660940387       -3.6696440967
guidesymcheck> suggest replacing atom       34 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        787 E=     -119.8183387697 steps=  103 RMS= 0.70156E-02                               t=       50.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        788 E=     -118.6367874327 steps=   75 RMS= 0.78979E-02                               t=       50.6
guidesymcheck> mean and sd:         0.3942768969        0.3426581196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4241723634        2.4550525125       -3.1019091351
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        789 E=    -118.730294435340     steps=  124 RMS= 0.78933E-02 Markov E=    -120.160553955032     t=       50.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        790 E=    -119.779146823913     steps=   78 RMS= 0.68373E-02 Markov E=    -120.160553955032     t=       50.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        791 E=    -120.154854262866     steps=   78 RMS= 0.76395E-02 Markov E=    -120.160553955032     t=       50.7
guidesymopt> initial guidesym value for identity orientation=    -20.78115950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41491378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55463788     iterations=     7 aa      1.32869        0.755401         1.04225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85588930     iterations=    10 aa     0.547800         1.13573         1.43724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59540801     iterations=     9 aa      1.39527       -0.293309E-01   -0.313514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68017104     iterations=     8 aa    -0.989152       -0.326610         2.41571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48725269     iterations=     9 aa     0.170477         1.97782        -2.24420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74175613     iterations=    19 aa     -1.10077        0.426510E-01    -1.53721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55463788     iterations=    14 aa     0.999368        -1.20114        -1.21540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42792163     iterations=     8 aa      1.58285         1.47282        -1.24857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48051917     iterations=     9 aa    -0.641469        0.488968       -0.532381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43728478     iterations=     7 aa     0.278766       -0.340097       -0.118238    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71631480     iterations=     8 aa     -2.09422        -1.76704        -1.48505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76934585     iterations=     9 aa      1.96697        0.668561        -1.12182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76934585     iterations=     8 aa     0.188652         1.91088        0.388981    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41491378     iterations=    16 aa     -2.26818        0.397927        0.619230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43194744     iterations=    19 aa      2.26593        -1.71373       -0.716449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08017465     iterations=    18 aa     -1.86721         2.01756        -1.53549    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41491378     iterations=    10 aa      1.02094        0.973378E-01     1.56282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48834106     iterations=    11 aa    -0.789765        0.895678        -1.05168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57122680     iterations=    14 aa     -1.17341        0.205809       -0.633815    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41491378     iterations=    14 aa     -2.38722       -0.482051        0.975249    
guidesymopt> BEST orientation guidesym value     -21.41491378     for aa     -2.387219113       -0.4820510230        0.9752485149     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1548543     RMS=    0.7639450591E-02
guidesymcheck> mean and sd:         0.3993036095        0.3720323409 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.5823887965        1.5823887965       -3.3675248469
      34        1.8691484467        1.8691484467       -3.6933440952
guidesymcheck> suggest replacing atom       34 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        792 E=     -119.5792215315 steps=   64 RMS= 0.55915E-02                               t=       50.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        793 E=     -119.4056601113 steps=   99 RMS= 0.65183E-02                               t=       50.8
guidesymcheck> mean and sd:         0.3732921199        0.3090891318 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        794 E=    -119.313025331162     steps=  172 RMS= 0.68775E-02 Markov E=    -120.154854262866     t=       50.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        795 E=    -120.219345602912     steps=  145 RMS= 0.75773E-02 Markov E=    -120.154854262866     t=       51.0
guidesymopt> initial guidesym value for identity orientation=    -20.49011262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05313180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05313180     iterations=    16 aa      3.34601        0.673746        -1.44118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24936693     iterations=    13 aa    -0.975241         2.60832       -0.445006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51061240     iterations=    22 aa    -0.415773E-01    -2.28353       -0.883357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61587675     iterations=     8 aa    -0.690160       -0.164801         2.13873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34934215     iterations=     8 aa      1.21083        -1.39390       -0.968640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62686279     iterations=    11 aa     0.545082        0.914973         1.27958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62686279     iterations=    17 aa     0.578937E-01     1.23855         2.14506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61875070     iterations=    10 aa      1.35720        0.438441E-01     1.65175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61587675     iterations=     9 aa      2.54470       -0.678664        0.448148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61587675     iterations=     8 aa      2.70694        0.191892E-01    0.618175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39864408     iterations=     9 aa     -1.39359         1.23713        0.652151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61563743     iterations=    17 aa     0.702099       -0.326461         1.08616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61587675     iterations=     9 aa     0.794842E-01    -2.64612       -0.487000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53105130     iterations=    15 aa     -2.52912         1.81979       -0.552426E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05313180     iterations=    19 aa     -1.78427       -0.779609        -3.36870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55749538     iterations=    11 aa      1.26971        -2.41363         1.28647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51061240     iterations=     8 aa    -0.645888        0.766042       -0.121465    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05313180     iterations=    14 aa    -0.148772        -1.11656        -1.76652    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05313180     iterations=    11 aa     0.869301       -0.449777        0.469177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62686279     iterations=    11 aa     -2.14789       -0.275193       -0.236505    
guidesymopt> BEST orientation guidesym value     -21.05313180     for aa    -0.1487717204        -1.116557491        -1.766517290     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2193456     RMS=    0.7577339921E-02
guidesymcheck> mean and sd:         0.4281746634        0.3272164419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5065429370        1.5065429370       -3.1718823636
guidesymcheck> mean and sd:         0.4368548298        0.3493620865 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.5411298347        1.7368875303       -3.5229163190
      17        1.5874101332        1.6994903201       -3.6187085389
guidesymcheck> suggest replacing atom       17 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        796 E=     -118.6741951728 steps=   57 RMS= 0.70336E-02                               t=       51.1
guidesymcheck> suggest replacing atom       34 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        797 E=     -119.6666018139 steps=   61 RMS= 0.73749E-02                               t=       51.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        798 E=    -120.004221833529     steps=   86 RMS= 0.64875E-02 Markov E=    -120.219345602912     t=       51.2
guidesymopt> initial guidesym value for identity orientation=    -20.64849176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69949706    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39475741     iterations=    15 aa    -0.488606E-01    -1.10250        -1.67245    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39475741     iterations=     7 aa     -1.84919         1.15629        0.158529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63085776     iterations=    10 aa     0.234076         1.07567        0.109987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69668586     iterations=    10 aa    -0.389215        0.499579        0.425486E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83764062     iterations=    10 aa     -2.27329        0.501159       -0.991941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83764062     iterations=    16 aa     -2.23539       -0.709209E-01   -0.734908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49467033     iterations=     8 aa     0.280653         1.36926         1.35405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63085776     iterations=    12 aa      1.05242        0.595230        -1.38726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25460542     iterations=     8 aa      1.61402        -1.19258        -2.33299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83764062     iterations=    15 aa     -2.18646         1.12344        -1.22770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83764062     iterations=    16 aa      1.18784        -2.31214         1.39299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81238631     iterations=    12 aa     0.329940        -2.61128         1.34035    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39475741     iterations=     8 aa     0.465297       -0.870814       -0.702718    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39475741     iterations=    14 aa     0.917468       -0.350016        0.613803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40895932     iterations=    11 aa     -1.06700         2.45348        0.245484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83764062     iterations=    10 aa      1.09482       -0.620365        -2.13729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63085776     iterations=     6 aa    -0.121461        -2.04854        0.270161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06609995     iterations=    13 aa     -1.82253         2.05632         1.42906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83718305     iterations=    11 aa    -0.807546        -1.34504        -1.84829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83764062     iterations=    19 aa      1.03082        0.164471       -0.944879    
guidesymopt> BEST orientation guidesym value     -21.39475741     for aa    -0.4886058847E-01    -1.102500784        -1.672447260     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0042218     RMS=    0.6487488124E-02
guidesymcheck> mean and sd:         0.4217523537        0.3695665094 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6975618152        1.6975618152       -3.4934174809
guidesymcheck> mean and sd:         0.4167948080        0.3579137862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8772870447        2.4559669163       -3.4696788028
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        799 E=    -119.574534267474     steps=  106 RMS= 0.49573E-02 Markov E=    -120.004221833529     t=       51.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        800 E=    -119.913676468873     steps=   64 RMS= 0.55489E-02 Markov E=    -120.004221833529     t=       51.3
guidesymopt> initial guidesym value for identity orientation=    -20.58877391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63997654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57524601     iterations=     8 aa    -0.642558       -0.801916         2.64779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47401869     iterations=    10 aa     0.220834         2.37695        -1.01676    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68432877     iterations=     9 aa     -1.20126         1.39905        0.221836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92677229     iterations=    16 aa    -0.423403E-01     1.11833         1.63359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92677229     iterations=     9 aa    -0.677146        -2.12168        0.626251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45241203     iterations=    13 aa    -0.480922        -1.53337        0.346571    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64679212     iterations=    13 aa     0.339597         1.22632       -0.873080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73797267     iterations=    12 aa     -1.47128        -1.86494         1.30097    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63997654     iterations=    12 aa    -0.506761E-01    0.396960E-01    0.731859    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78101284     iterations=    12 aa    -0.848722        0.823871         2.07264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92677229     iterations=    13 aa     0.714859        0.677155        0.891182E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92677229     iterations=    19 aa     -1.06190        -1.91044        0.405913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24252567     iterations=    10 aa    -0.279326       -0.945675        0.932177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78101284     iterations=     9 aa      1.47830        -1.91323         1.05617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78101284     iterations=    10 aa    -0.125642        0.983353        0.863558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78737752     iterations=    16 aa     0.773511       -0.114132         1.54552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54261931     iterations=     7 aa     0.157647        0.343112         2.27646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64679212     iterations=    18 aa    -0.972954        0.857450         1.06545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70303227     iterations=    16 aa      1.95436        -1.60282        0.209697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70116064     iterations=    12 aa     -1.42587       -0.101832        0.395950    
guidesymopt> BEST orientation guidesym value     -21.47401869     for aa     0.2208336939         2.376949805        -1.016760029     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9136765     RMS=    0.5548871171E-02
guidesymcheck> mean and sd:         0.3848592661        0.3291868902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240893744        0.4029176926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8183953962        2.4867692269       -2.9923551507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        801 E=    -119.253477986927     steps=  102 RMS= 0.79172E-02 Markov E=    -119.913676468873     t=       51.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        802 E=    -119.723839787420     steps=  127 RMS= 0.72292E-02 Markov E=    -119.913676468873     t=       51.4
guidesymopt> initial guidesym value for identity orientation=    -20.30279309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07993332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67219969     iterations=    23 aa     0.356614        -2.34732         1.11095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26239541     iterations=    10 aa     0.322530       -0.101320        -1.29017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37354278     iterations=    10 aa     0.277533         1.87635       -0.332421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69525035     iterations=    21 aa      2.07253         1.61297         1.57936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29683648     iterations=     9 aa     -1.24061       -0.606076        0.494745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78994473     iterations=    19 aa    -0.791579E-01   -0.965562         1.28532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67219969     iterations=     8 aa      1.06169        0.117972        -1.09303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35789682     iterations=    10 aa      1.51698         1.40193         1.30285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61100571     iterations=     8 aa     0.716062        -1.07592        0.999210E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67219969     iterations=    22 aa     -1.21453        -1.77067        0.302750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78994473     iterations=     9 aa     -1.01991        0.122528        -1.69205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35789682     iterations=    10 aa     -1.10079        -1.02445         1.62859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61083684     iterations=     8 aa    -0.371228         1.15762         1.74767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57059541     iterations=    12 aa     0.368716         2.28345        -2.07873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26178340     iterations=     7 aa     0.635193        -1.88000        -1.99666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68654696     iterations=    19 aa      1.55325        -1.46614        0.176658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67219969     iterations=    17 aa      1.11275       -0.101416        -1.45409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47900828     iterations=     8 aa      1.59428         1.82538         2.01310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40803572     iterations=     7 aa     -1.29979        0.723586         1.76284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18376161     iterations=     9 aa    -0.809193E-01     1.60345         2.67855    
guidesymopt> BEST orientation guidesym value     -21.07993332     for aa     -2.266677312        0.2060000157        0.6811479350     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.7238398     RMS=    0.7229177133E-02
guidesymcheck> mean and sd:         0.4258169877        0.3433099212 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4480338106        0.3855198415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9527069372        3.1717840703       -3.7204097768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        803 E=    -119.564786310748     steps=   85 RMS= 0.75572E-02 Markov E=    -119.723839787420     t=       51.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        804 E=    -118.851898461434     steps=  167 RMS= 0.75094E-02 Markov E=    -119.723839787420     t=       51.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        805 E=    -119.318556591460     steps=  139 RMS= 0.64396E-02 Markov E=    -119.723839787420     t=       51.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        806 E=    -118.862768934009     steps=  118 RMS= 0.76733E-02 Markov E=    -119.723839787420     t=       51.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        807 E=    -119.882911188125     steps=  143 RMS= 0.75623E-02 Markov E=    -119.723839787420     t=       51.9
guidesymopt> initial guidesym value for identity orientation=    -20.20792864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36596776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18748459     iterations=    17 aa     0.953153        0.533120        -1.95055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66257851     iterations=    17 aa    -0.644351        -1.95076       -0.691797    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36596776     iterations=    11 aa     -2.12747        -1.44420         1.30113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52994662     iterations=     8 aa      2.35412       -0.725341        0.176367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65155078     iterations=    13 aa     0.613257        -1.59730        0.613364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52994662     iterations=    11 aa    -0.729255       -0.206975         1.48755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65155078     iterations=     7 aa     0.337812         1.43621       -0.307170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67152749     iterations=    11 aa     -1.10951        0.756262         2.39885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90679275     iterations=    15 aa    -0.215366        -2.19050        0.778601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53361071     iterations=    13 aa     0.169075         1.21206         1.85870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89713249     iterations=     6 aa     0.753265        -1.01951         2.59943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36953908     iterations=    13 aa    -0.276682       -0.354605        -1.75735    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36596776     iterations=    10 aa     0.575809       -0.791895       -0.458624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65155078     iterations=     9 aa      1.04974         1.16818        -1.10811    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36596776     iterations=    15 aa     -2.27664        0.380665E-01    0.750503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70628063     iterations=     7 aa      1.40964        0.600356         1.02215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89713249     iterations=    14 aa    -0.926673       -0.195301        -1.05363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50213880     iterations=    18 aa     -2.89418       -0.459338        0.188029E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76025725     iterations=    12 aa     0.368537E-01     1.23315        -1.40331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38355885     iterations=     7 aa     0.274618       -0.621962        0.714636    
guidesymopt> BEST orientation guidesym value     -21.36596776     for aa     0.5758089191       -0.7918950294       -0.4586240354     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8829112     RMS=    0.7562334346E-02
guidesymcheck> mean and sd:         0.4070771825        0.3473557499 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.4564772344        1.4564772344       -3.4012285153
      23        1.5691598493        1.5691598493       -3.7450056234
guidesymcheck> suggest replacing atom       23 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        808 E=     -118.4204073510 steps=   75 RMS= 0.72953E-02                               t=       51.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        809 E=     -119.1052495340 steps=   92 RMS= 0.61859E-02                               t=       52.0
guidesymcheck> mean and sd:         0.4176746535        0.3624134452 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.5283385048        2.6503702558       -3.6914365073
      30        1.5955000476        1.6385491211       -3.7397292389
guidesymcheck> suggest replacing atom       30 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        810 E=     -120.2141404984 steps=  101 RMS= 0.72386E-02                               t=       52.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        811 E=     -117.9257840736 steps=   77 RMS= 0.72862E-02                               t=       52.1
guidesymcheck> new minimum improves the energy from     -119.8829112     to     -120.2141405    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        812 E=    -119.502126300299     steps=  125 RMS= 0.69151E-02 Markov E=    -120.214140498422     t=       52.2
guidesymopt> initial guidesym value for identity orientation=    -20.14350252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95683973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44499300     iterations=     8 aa      2.33400        -1.30925       -0.687841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95683973     iterations=    16 aa      1.97302         2.07908         1.38868    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20680406     iterations=    14 aa     -1.37637         1.65969       -0.256948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27413379     iterations=    17 aa    -0.179672        0.767945E-01    0.804928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27247288     iterations=    10 aa     -2.14174        -1.52747        0.110637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06665402     iterations=    15 aa      1.17339       -0.816072         2.94702    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20680406     iterations=    11 aa     0.727811       -0.682775       -0.175582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65382424     iterations=    14 aa     -1.52007       -0.992610        -1.44385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65382424     iterations=    12 aa     -1.85213        0.602128         1.92677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68086142     iterations=    10 aa     -2.04433        -1.03998       -0.861429    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20680406     iterations=    16 aa      1.04750        0.796279         2.33525    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78267548     iterations=    12 aa     0.268533         1.93002       -0.903218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06665402     iterations=    21 aa     0.345169         2.27788        0.564833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93860031     iterations=    10 aa     0.994093E-01    -2.29008        0.970993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93860031     iterations=     9 aa      1.13241       -0.639572E-01    -1.47095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43487911     iterations=     8 aa    -0.491340        -1.21962        0.213324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44499300     iterations=     8 aa      2.53906        0.882488E-01   -0.297212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06665402     iterations=    16 aa    -0.541321       -0.720469        0.700697E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51193514     iterations=    11 aa     -1.86121         2.33455       -0.256675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65382424     iterations=     7 aa     -1.19170         1.19880         1.26675    
guidesymopt> BEST orientation guidesym value     -21.20680406     for aa     0.7278109713       -0.6827752093       -0.1755824325     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2141405     RMS=    0.6915093149E-02
guidesymcheck> mean and sd:         0.4375251492        0.3560815054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5763278194        1.5763278194       -3.7666852385
guidesymcheck> mean and sd:         0.4281520754        0.3626345175 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.6020739144        3.1784017337       -3.7666852385
      10        1.8458873585        3.1458591379       -3.7042724344
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        813 E=     -118.0629435463 steps=   42 RMS= 0.76840E-02                               t=       52.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        814 E=     -119.9882957675 steps=   60 RMS= 0.78178E-02                               t=       52.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        815 E=    -119.447793203551     steps=  163 RMS= 0.60298E-02 Markov E=    -120.214140498422     t=       52.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        816 E=    -119.518120034283     steps=  103 RMS= 0.79067E-02 Markov E=    -120.214140498422     t=       52.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        817 E=    -118.488193921879     steps=   88 RMS= 0.78447E-02 Markov E=    -120.214140498422     t=       52.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        818 E=    -118.452671162785     steps=   69 RMS= 0.69942E-02 Markov E=    -120.214140498422     t=       52.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        819 E=    -119.849717814292     steps=  108 RMS= 0.77046E-02 Markov E=    -120.214140498422     t=       52.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        820 E=    -119.585274498928     steps=  121 RMS= 0.79084E-02 Markov E=    -120.214140498422     t=       52.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        821 E=    -120.214681063353     steps=  106 RMS= 0.77059E-02 Markov E=    -120.214140498422     t=       52.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        822 E=    -120.161991788370     steps=   61 RMS= 0.60673E-02 Markov E=    -120.214681063353     t=       52.7
guidesymopt> initial guidesym value for identity orientation=    -20.12763908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88357496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62821364     iterations=    20 aa     -1.90399       -0.614130        -1.72725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42086231     iterations=     7 aa      1.01638        -1.79706        0.250254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88357496     iterations=    13 aa     0.476423         1.04020        -2.09842    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88357496     iterations=    19 aa    -0.130120        0.965698        -1.08204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26984765     iterations=     7 aa     -2.61225        -1.22386       -0.332051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28004802     iterations=    13 aa      1.56534         2.37077        0.254628    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91122963     iterations=    16 aa     -1.01741       -0.637867E-01    -1.52593    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94896911     iterations=    13 aa     -2.11990       -0.550564       -0.580166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27655060     iterations=    12 aa      1.72427       -0.516938        0.463655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47094388     iterations=     7 aa     -2.06260        -2.16006        0.240684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88357496     iterations=    10 aa    -0.607725        0.694706       -0.518773E-03
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88357496     iterations=    24 aa      1.98299         2.10556         1.43176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88357496     iterations=    15 aa      2.32733         1.27095         1.28724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55312019     iterations=    11 aa      1.55083        0.205614       -0.139408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26984765     iterations=     7 aa     0.395761        0.573237E-01    -2.09303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91122963     iterations=    18 aa      1.68144         1.47142       -0.186414    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04031679     iterations=    13 aa     -1.96815        0.811226        0.254390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26984765     iterations=    13 aa     0.428466       -0.100203E-01    -2.42223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50437626     iterations=    10 aa    -0.386140        0.986136         1.23995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58064134     iterations=    11 aa     0.617994       -0.770650        0.284618    
guidesymopt> BEST orientation guidesym value     -21.04031679     for aa     -1.968148771        0.8112255349        0.2543901262     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1619918     RMS=    0.6067260873E-02
guidesymcheck> mean and sd:         0.4680773063        0.3996284654 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.6867429090        1.6867429090       -3.8032748251
       3        2.0117345190        2.0117345190       -3.1974677121
guidesymcheck> suggest replacing atom        3 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        823 E=     -120.6193093363 steps=  136 RMS= 0.72904E-02                               t=       52.8
guidesymcheck> suggest replacing atom       23 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        824 E=     -118.9834968193 steps=   62 RMS= 0.64248E-02                               t=       52.9
guidesymcheck> mean and sd:         0.4606105108        0.3816517059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6647457164        3.6764802353       -2.8536480172
guidesymcheck> new minimum improves the energy from     -120.1619918     to     -120.6193093    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        825 E=    -120.618262849679     steps=   78 RMS= 0.73428E-02 Markov E=    -120.619309336280     t=       52.9
guidesymopt> initial guidesym value for identity orientation=    -19.93101420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51213787    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12365664     iterations=    11 aa     0.327958         2.02301       -0.568291E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65064718     iterations=     9 aa      1.04334        0.791376         2.23728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51213787     iterations=     7 aa    -0.450518        -2.32015        0.615372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38078391     iterations=    10 aa      2.32587       -0.264435E-01     2.11934    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88672663     iterations=    10 aa      1.41348        -1.76955       -0.156547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46172952     iterations=    26 aa     -1.81396        -1.14955       -0.933117E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22413974     iterations=    12 aa      1.69198         1.13992         1.25702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01609965     iterations=    14 aa     0.553398E-01   -0.170988         2.17718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65835337     iterations=    13 aa      1.38306         1.55439       -0.856503E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99205105     iterations=    11 aa    -0.990974E-01     2.34521        -1.68259    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88672663     iterations=     8 aa     0.162243        -2.38181       -0.770168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10834297     iterations=     8 aa     0.117180        0.259270         2.93448    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88672663     iterations=     8 aa     -1.00860       -0.418197         2.10575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22545797     iterations=    13 aa    -0.564771         1.97498        -2.14475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57087593     iterations=     9 aa     0.143553        -1.24017       -0.655632    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88672663     iterations=    14 aa      2.34919       -0.205413        0.684280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65835337     iterations=    10 aa     0.911968        -1.09511         2.36828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07813080     iterations=    13 aa    -0.383392         2.93321        0.506195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07815839     iterations=    13 aa      2.05604       -0.743855       -0.730483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25548673     iterations=    13 aa    -0.753017        -2.27596         1.02461    
guidesymopt> BEST orientation guidesym value     -20.88672663     for aa     0.1622431027        -2.381811930       -0.7701680080     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6182628     RMS=    0.7342752165E-02
guidesymcheck> mean and sd:         0.4381786340        0.3043379609 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4420906748        0.3266440213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7070389402        1.9724252979       -3.6549128866
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        826 E=    -119.542834772297     steps=  135 RMS= 0.71832E-02 Markov E=    -120.618262849679     t=       53.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.3197253        -121.3141034    
 Qu        827 E=    -121.319725334591     steps=  106 RMS= 0.78702E-02 Markov E=    -120.618262849679     t=       53.1
guidesymopt> initial guidesym value for identity orientation=    -19.91998612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05360276    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74779232     iterations=    12 aa    -0.509241        -1.28058        -2.40941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28948676     iterations=     7 aa      1.56878        -1.03095       -0.979582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25176714     iterations=    11 aa     -2.31855        0.718398        -1.12529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46957695     iterations=    12 aa      1.59782        0.728158        -1.75566    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74840069     iterations=    18 aa      2.04399        -1.08048        0.362181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08647889     iterations=    19 aa     0.352278       -0.337271        0.132748    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14319920     iterations=    12 aa      1.77516       -0.520289         1.19103    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74840069     iterations=     9 aa      2.07913        -1.02199        0.391977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25176714     iterations=    22 aa     -2.26719         1.06590        -1.24106    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74779232     iterations=     7 aa    -0.764131E-01    -1.21139        -1.87703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07165115     iterations=    16 aa     -1.26817        0.171967        0.243133    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74840069     iterations=    14 aa     -2.99962        -1.07499        -1.34532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98278923     iterations=    10 aa     0.653367       -0.358055        -2.35529    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74840069     iterations=     7 aa     0.216632E-01    0.939043        -1.41350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08647889     iterations=    18 aa    -0.508588       -0.524430        -2.93302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25176714     iterations=    10 aa     0.652088        0.730879        0.157693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09132345     iterations=    11 aa     0.602819        -1.65754        -1.51191    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74840069     iterations=    26 aa     0.358599        0.975395        -2.01475    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74779232     iterations=    15 aa     0.634105       -0.820342       -0.590525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74779232     iterations=    15 aa     -1.41491        -2.40612         1.55895    
guidesymopt> BEST orientation guidesym value     -20.74840069     for aa      2.043993396        -1.080475490        0.3621814461     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3197253     RMS=    0.7870241164E-02
guidesymcheck> mean and sd:         0.4383827546        0.3353147225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4650571598        1.4650571598       -3.5188310347
guidesymcheck> mean and sd:         0.4780338861        0.4506938600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.3282877525        2.9816460521       -3.3536478029
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        828 E=    -119.951268256187     steps=  137 RMS= 0.54366E-02 Markov E=    -121.319725334591     t=       53.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        829 E=    -120.643185317098     steps=   59 RMS= 0.75072E-02 Markov E=    -121.319725334591     t=       53.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        830 E=    -121.332909735214     steps=   54 RMS= 0.66462E-02 Markov E=    -121.319725334591     t=       53.2
guidesymopt> initial guidesym value for identity orientation=    -19.94254297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80604805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01109180     iterations=    11 aa     -2.66665        0.745806       -0.678819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79456698     iterations=    13 aa     0.548427E-01    -1.17146        -1.66056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07103346     iterations=    17 aa    -0.254090         1.92435         1.03926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19051946     iterations=    16 aa      1.76425         1.90420        -1.12755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49163145     iterations=    14 aa    -0.282486        -1.64463       -0.204390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49357193     iterations=     8 aa      2.28136        -1.48443        -1.28476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79456698     iterations=    13 aa     0.968624       -0.363767        0.441445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79456698     iterations=    10 aa      1.03030       -0.209005        0.730145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79456698     iterations=    20 aa     -1.95470        -1.59047         1.36075    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80604805     iterations=    15 aa    -0.919035        0.133153         1.32961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12458856     iterations=    13 aa     0.599285        -1.00014         1.24768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14988034     iterations=     7 aa      1.24569        0.270804        -1.80884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14084516     iterations=     8 aa    -0.512815         1.34887       -0.135166    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80604805     iterations=     8 aa     0.712156        0.929835        -2.51487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01109180     iterations=    16 aa    -0.979415        -2.42603        0.320736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79456698     iterations=     8 aa     -2.04411        -1.37012         1.28700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19051946     iterations=    10 aa    -0.224612       -0.915348        -1.28321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23094872     iterations=     8 aa      1.81371         1.86360       -0.397498    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80604805     iterations=    10 aa      2.47834        0.251218        0.928892    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80604805     iterations=    13 aa     0.216860        -2.36155       -0.631725    
guidesymopt> BEST orientation guidesym value     -20.80604805     for aa    -0.9190350601        0.1331531125         1.329607202     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3329097     RMS=    0.6646249205E-02
guidesymcheck> mean and sd:         0.4719951559        0.4440293632 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.8413671183        1.8413671183       -3.7932497730
      54        2.3395426560        2.3395426560       -3.3750022861
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        831 E=     -121.0484631313 steps=   81 RMS= 0.62655E-02                               t=       53.3
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        832 E=     -120.2054893018 steps=   56 RMS= 0.66586E-02                               t=       53.4
guidesymcheck> mean and sd:         0.4351701527        0.3228057493 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        833 E=    -120.421692049170     steps=   66 RMS= 0.78846E-02 Markov E=    -121.332909735214     t=       53.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        834 E=    -119.271442245872     steps=   71 RMS= 0.69594E-02 Markov E=    -121.332909735214     t=       53.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        835 E=    -120.661973142896     steps=   71 RMS= 0.55275E-02 Markov E=    -121.332909735214     t=       53.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        836 E=    -120.462185374605     steps=  106 RMS= 0.55272E-02 Markov E=    -121.332909735214     t=       53.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        837 E=    -120.104286563247     steps=   93 RMS= 0.77843E-02 Markov E=    -121.332909735214     t=       53.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        838 E=    -120.983426299041     steps=   94 RMS= 0.63561E-02 Markov E=    -121.332909735214     t=       53.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        839 E=    -119.772862516665     steps=   67 RMS= 0.55405E-02 Markov E=    -121.332909735214     t=       53.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        840 E=    -120.332060742670     steps=   99 RMS= 0.77103E-02 Markov E=    -121.332909735214     t=       53.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        841 E=    -121.058122124607     steps=   68 RMS= 0.54603E-02 Markov E=    -121.332909735214     t=       53.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        842 E=    -120.468727315785     steps=  106 RMS= 0.77616E-02 Markov E=    -121.332909735214     t=       53.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        843 E=    -121.328000336922     steps=   61 RMS= 0.42734E-02 Markov E=    -121.332909735214     t=       53.9
guidesymopt> initial guidesym value for identity orientation=    -19.94995095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80743044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05035697     iterations=    11 aa     0.440388        0.113645E-01     1.03158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29229863     iterations=    25 aa     -2.20801         1.23921        -1.33459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31196555     iterations=     8 aa     -1.04062         1.19510        -1.59237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29229863     iterations=    24 aa     0.353457        0.977978        0.834354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47070633     iterations=    11 aa     -2.02725        0.237218         2.23449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96383404     iterations=    10 aa     0.608008        0.592789        0.743344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78843101     iterations=    10 aa     -2.10396        0.445861        0.466202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50744858     iterations=     9 aa     0.622073        -1.01366         2.34306    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80743044     iterations=    11 aa     0.594709        0.951390        -2.34454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78843101     iterations=     8 aa     0.540467       -0.907875       -0.781853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47070633     iterations=    11 aa     -1.05612         1.20541         1.20985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50744858     iterations=     9 aa      1.55222         1.60893       -0.366553E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01635193     iterations=    14 aa     0.407616        -2.71239        0.629526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05307891     iterations=     8 aa     0.832761E-01    0.100526         2.37120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47070633     iterations=     9 aa    -0.644950        -1.56417       -0.532024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47070633     iterations=    13 aa    -0.380181        -1.62850       -0.288829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29229863     iterations=    12 aa     0.716827        0.706599        0.214748E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80743044     iterations=    14 aa    -0.344463        -2.42253       -0.843889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29229863     iterations=    14 aa     -1.08896        -1.85631        0.320375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29229863     iterations=    10 aa    -0.943725        -1.94683        0.411735    
guidesymopt> BEST orientation guidesym value     -20.80743044     for aa      2.324609864         1.467962555         1.243202157     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3280003     RMS=    0.4273427364E-02
guidesymcheck> mean and sd:         0.4384508247        0.3288719173 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4726979225        0.4415431148 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.8414311175        2.5992582116       -3.7906062326
      54        2.3097923128        2.7767553422       -3.3969667633
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        844 E=     -121.0479646047 steps=   84 RMS= 0.73930E-02                               t=       54.0
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        845 E=     -120.2051538909 steps=   58 RMS= 0.64698E-02                               t=       54.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        846 E=    -120.251399578742     steps=   94 RMS= 0.55559E-02 Markov E=    -121.328000336922     t=       54.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        847 E=    -120.437552535631     steps=  135 RMS= 0.61639E-02 Markov E=    -121.328000336922     t=       54.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        848 E=    -119.177996893258     steps=   76 RMS= 0.78753E-02 Markov E=    -121.328000336922     t=       54.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        849 E=    -118.984761135631     steps=  136 RMS= 0.70867E-02 Markov E=    -121.328000336922     t=       54.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        850 E=    -120.044649540252     steps=  131 RMS= 0.72781E-02 Markov E=    -121.328000336922     t=       54.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -121.3312961        -121.3280003    
 Qu        851 E=    -121.331296124168     steps=   87 RMS= 0.67781E-02 Markov E=    -121.328000336922     t=       54.4
guidesymopt> initial guidesym value for identity orientation=    -19.93041594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79477843    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14507124     iterations=     7 aa     -1.37979        0.666762         1.08711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15211977     iterations=    13 aa     0.496226         2.30404       -0.707756    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79375225     iterations=    18 aa     -1.98564        0.762575        0.269026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09747850     iterations=    13 aa    -0.137853        -1.32060         1.16745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31353213     iterations=    14 aa      1.00391         1.69084         1.28901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51196618     iterations=     8 aa      2.06860        -1.93833        -1.38908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31353213     iterations=     8 aa      1.70675       -0.605786       -0.656468    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79477843     iterations=    17 aa    -0.983623       -0.620411E-01     1.68987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03210996     iterations=    12 aa      1.47365        0.100706         1.51524    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31353213     iterations=    10 aa      1.75383        0.185197       -0.136588E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14507124     iterations=     8 aa     0.516042        -1.62912       -0.215210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27476482     iterations=    17 aa     -2.12348        0.339340        -1.14586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15211977     iterations=    32 aa     -2.58845       -0.426100         1.19127    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79477843     iterations=    10 aa     -1.23475        -2.30784        -1.12912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13293000     iterations=    10 aa     0.615064E-01    -1.96293        -1.94782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51196618     iterations=    10 aa     0.533412        -1.03007         2.21734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90302860     iterations=    12 aa      2.25378       -0.236250         1.45003    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79375225     iterations=    12 aa     -2.06487        0.561619        0.387873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12900563     iterations=    20 aa      1.14946       -0.696762         2.07772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51196618     iterations=    11 aa    -0.505734         2.38190        0.967037    
guidesymopt> BEST orientation guidesym value     -20.79477843     for aa      2.269858197       -0.6214226919        0.5918001568     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3312961     RMS=    0.6778083044E-02
guidesymcheck> mean and sd:         0.4328661402        0.3254807693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4713313935        0.4400763734 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.8153056482        2.4695089019       -3.6913778632
      54        2.2054739210        2.7464249742       -3.3772332631
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        852 E=     -121.0482349648 steps=   81 RMS= 0.61211E-02                               t=       54.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        853 E=     -120.2047547840 steps=   55 RMS= 0.69137E-02                               t=       54.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        854 E=    -118.866774561371     steps=  123 RMS= 0.56823E-02 Markov E=    -121.331296124168     t=       54.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.2807054        -121.2743319    
 Qu        855 E=    -121.280705421849     steps=  101 RMS= 0.63382E-02 Markov E=    -121.331296124168     t=       54.6
guidesymopt> initial guidesym value for identity orientation=    -19.94255814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77437566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21076739     iterations=    10 aa     -1.83374       -0.522289       -0.826989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04385233     iterations=    14 aa     0.671560E-01   -0.574380E-01   -0.844347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04385233     iterations=    11 aa      2.85362         1.45375       -0.943009E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04385233     iterations=    16 aa    -0.366264E-01   -0.128875        -3.12229    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77437566     iterations=    21 aa    -0.825573        0.332492        0.865675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10926212     iterations=    21 aa     0.463198       -0.320610         1.20894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05280670     iterations=    11 aa     -1.80241        -1.82542        0.417157E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23806537     iterations=    12 aa     0.755880         1.90636         1.44203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72114898     iterations=     9 aa    -0.242023        -1.24543        -2.07421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72114898     iterations=    26 aa    -0.134961         2.31106        -1.02570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13606339     iterations=     7 aa      1.48007       -0.451588       -0.958411E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32902457     iterations=    14 aa     0.516034         1.11629        0.662226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31188612     iterations=     8 aa     0.323164        0.961640        0.899687    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77437566     iterations=    13 aa      1.66007         2.59807         1.36055    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72114898     iterations=    12 aa     0.220213         2.37840        -1.16966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98023415     iterations=    13 aa      2.25758        -1.29988       -0.814428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41960248     iterations=    22 aa    -0.317278         1.45630        0.370047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32902457     iterations=    11 aa     0.529529        -2.14603         1.31958    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77437566     iterations=     9 aa      2.12985       -0.927310        0.448846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14147876     iterations=     8 aa    -0.459848       -0.875965        -1.72712    
guidesymopt> BEST orientation guidesym value     -20.77437566     for aa      2.238589782         1.670878833         1.276939395     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2807054     RMS=    0.6338174254E-02
guidesymcheck> mean and sd:         0.4448755220        0.3436343580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5668027547        1.5668027547       -3.3924299390
guidesymcheck> mean and sd:         0.4840917718        0.4552690927 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.9309863834        2.9134673380       -3.6999157081
      54        2.3059263442        2.8136594011       -3.2789160240
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        856 E=     -121.0480079107 steps=  109 RMS= 0.57780E-02                               t=       54.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        857 E=     -120.2061672306 steps=   70 RMS= 0.56011E-02                               t=       54.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        858 E=    -119.858082968423     steps=  105 RMS= 0.79195E-02 Markov E=    -121.280705421849     t=       54.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        859 E=    -121.328478629885     steps=   56 RMS= 0.44966E-02 Markov E=    -121.280705421849     t=       54.8
guidesymopt> initial guidesym value for identity orientation=    -19.97904755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80948672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69002179     iterations=    20 aa     0.115989         2.35932        -1.12751    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13770309     iterations=    12 aa     -2.51136        -1.68919        0.774206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11448442     iterations=     9 aa    -0.997264       -0.685583        -2.58819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35403889     iterations=     8 aa     -1.02134         2.40219        0.485916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21212839     iterations=     8 aa     -1.89098         1.43772        -1.91723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03224115     iterations=     8 aa     -1.83168        0.997974        -1.18867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30988667     iterations=    10 aa     0.219204        -1.97949         2.42625    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69002179     iterations=    18 aa     -1.93865        -1.63385         1.37603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03713028     iterations=    13 aa     0.654927       -0.228970        -1.95584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14754584     iterations=    15 aa     -1.09275        -1.03158        -1.06495    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80948672     iterations=    12 aa      2.06428         2.05226         1.32395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03224115     iterations=     6 aa     -1.69208         1.37609        -1.40015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93021660     iterations=    10 aa     -2.05462       -0.990395        0.142689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06589043     iterations=     9 aa      1.16532         1.55604        -1.31339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06589043     iterations=    10 aa     -1.41443         1.14983        0.874532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59015795     iterations=    10 aa    -0.822804       -0.417943       -0.604068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52223524     iterations=    12 aa    -0.570492        -1.58808       -0.496616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13770309     iterations=     7 aa     0.309429         2.71554       -0.472206    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80948672     iterations=    17 aa    -0.456194        0.727511       -0.290080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35403889     iterations=     7 aa    -0.807156       -0.395738E-01    -2.47464    
guidesymopt> BEST orientation guidesym value     -20.80948672     for aa    -0.4561937597        0.7275107261       -0.2900804453     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3284786     RMS=    0.4496584431E-02
guidesymcheck> mean and sd:         0.4741799846        0.4511052793 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.9406294921        1.9406294921       -3.7919209929
      54        2.3062905932        2.3062905932       -3.3962908463
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        860 E=     -121.0485296324 steps=   95 RMS= 0.56047E-02                               t=       54.9
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        861 E=     -120.2057160450 steps=   54 RMS= 0.54654E-02                               t=       55.0
guidesymcheck> mean and sd:         0.4374795793        0.3325222643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        862 E=    -120.016067677085     steps=   78 RMS= 0.77724E-02 Markov E=    -121.328478629885     t=       55.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        863 E=    -121.331231229986     steps=   57 RMS= 0.79962E-02 Markov E=    -121.328478629885     t=       55.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        864 E=    -120.564233383756     steps=   89 RMS= 0.75261E-02 Markov E=    -121.331231229986     t=       55.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        865 E=    -119.814982269982     steps=   70 RMS= 0.70862E-02 Markov E=    -121.331231229986     t=       55.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        866 E=    -120.808914622829     steps=   74 RMS= 0.65377E-02 Markov E=    -121.331231229986     t=       55.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        867 E=    -120.665214757184     steps=   60 RMS= 0.60709E-02 Markov E=    -121.331231229986     t=       55.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        868 E=    -119.462680297428     steps=   81 RMS= 0.70729E-02 Markov E=    -121.331231229986     t=       55.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        869 E=    -119.008835538090     steps=   74 RMS= 0.56615E-02 Markov E=    -121.331231229986     t=       55.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        870 E=    -119.575009437469     steps=  110 RMS= 0.48062E-02 Markov E=    -121.331231229986     t=       55.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        871 E=    -120.934722825066     steps=   70 RMS= 0.58414E-02 Markov E=    -121.331231229986     t=       55.4
guidesymopt> initial guidesym value for identity orientation=    -19.93635695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73590969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28511532     iterations=    14 aa      2.83398        -1.34106         1.50438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69506035     iterations=    15 aa     0.110904         2.35920        -1.11237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51475121     iterations=     8 aa      1.92636         1.12155       -0.345584    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73590969     iterations=    11 aa      2.46278        0.224568        0.907125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28996110     iterations=    10 aa      1.12769        -1.59062        0.899596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19797556     iterations=    11 aa      1.54328       -0.920392       -0.885849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28511532     iterations=    13 aa     -2.33974        0.741711        -1.10488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36353797     iterations=     9 aa     -1.82730       -0.795801        -1.66963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17651301     iterations=    18 aa     -2.42613       -0.134959         1.11841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22078556     iterations=    23 aa    -0.799029        -1.47596       -0.486545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02372900     iterations=    16 aa      1.58023       -0.422215         1.61612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12896261     iterations=    11 aa      1.67101        0.940416        -1.28860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11531381     iterations=    10 aa     0.188952E-04    -1.89635        0.971963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28511532     iterations=    16 aa     0.150994        -2.36404        0.940399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22893176     iterations=     7 aa     -2.74996        0.991678        0.959404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19797556     iterations=    16 aa     -1.19531        0.989272        -1.23082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05234985     iterations=    12 aa    -0.256343E-02   -0.110917        -2.50207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22893176     iterations=    15 aa    -0.912088E-01   -0.631897        0.191345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51475121     iterations=    23 aa      2.09029        -1.86810        -1.41423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06952050     iterations=    10 aa     0.544624         2.01543        -1.31008    
guidesymopt> BEST orientation guidesym value     -20.73590969     for aa      2.462777427        0.2245681636        0.9071248611     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9347228     RMS=    0.5841423760E-02
guidesymcheck> mean and sd:         0.4230032240        0.3094647390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5154939607        1.5154939607       -3.3108967520
guidesymcheck> mean and sd:         0.4635025931        0.4159604371 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.7956800777        2.2813805106       -3.6363784929
      49        1.8834206775        2.2873253976       -3.2034251547
guidesymcheck> suggest replacing atom       49 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        872 E=     -120.4318623046 steps=   56 RMS= 0.73811E-02                               t=       55.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        873 E=     -119.8295377282 steps=   47 RMS= 0.71131E-02                               t=       55.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        874 E=    -119.077289367022     steps=  116 RMS= 0.63776E-02 Markov E=    -120.934722825066     t=       55.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        875 E=    -121.330214532182     steps=   74 RMS= 0.70091E-02 Markov E=    -120.934722825066     t=       55.6
guidesymopt> initial guidesym value for identity orientation=    -19.97781285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80567393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70568542     iterations=    12 aa      2.14625         2.01489        -1.61589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17982389     iterations=    18 aa     -2.04882       -0.874673        -1.01810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11144695     iterations=    13 aa     0.303378       -0.419515       -0.102414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03088164     iterations=     9 aa     -1.31797         1.96390        -1.70309    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17570530     iterations=     7 aa      1.08311       -0.720935         2.02758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70568542     iterations=     7 aa      1.09362        0.618238E-01     1.17990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18942241     iterations=     9 aa    -0.428122        -2.34384       -0.400299    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30890205     iterations=    14 aa      1.55100        0.947039        0.646209    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80567393     iterations=    12 aa     0.153731E-01    0.940449        -1.38359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30890205     iterations=     8 aa     0.689690        -2.13498        -1.79228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52392007     iterations=    12 aa     0.743865        -1.54662        0.689251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08421474     iterations=     9 aa    -0.911913         2.95620       -0.106288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04596312     iterations=     7 aa    -0.347542        0.729078         2.62398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52392007     iterations=    16 aa    -0.193596         1.46413        0.230916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70568542     iterations=    14 aa     0.788699       -0.657366       -0.182264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04596312     iterations=    12 aa     -2.54611         1.06580       -0.720503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17570530     iterations=     7 aa     -1.89458         1.42337         1.22439    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80567393     iterations=    14 aa      1.76255        -1.45554        0.162243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59780477     iterations=     9 aa    -0.986551       -0.684079E-01    -1.37248    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80567393     iterations=    14 aa    -0.213032        0.868068       -0.906858    
guidesymopt> BEST orientation guidesym value     -20.80567393     for aa     0.1537306708E-01    0.9404494557        -1.383585797     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3302145     RMS=    0.7009143110E-02
guidesymcheck> mean and sd:         0.4718535131        0.4434175584 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.8555504624        1.8555504624       -3.6907376277
      54        2.2158296660        2.2158296660       -3.3821122763
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        876 E=     -121.0478376510 steps=   79 RMS= 0.78435E-02                               t=       55.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        877 E=     -120.2052512174 steps=   56 RMS= 0.77003E-02                               t=       55.7
guidesymcheck> mean and sd:         0.4336217798        0.3277359338 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        878 E=    -119.473411000649     steps=   77 RMS= 0.71715E-02 Markov E=    -121.330214532182     t=       55.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        879 E=    -121.102210990096     steps=   78 RMS= 0.78484E-02 Markov E=    -121.330214532182     t=       55.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        880 E=    -120.257401619639     steps=   68 RMS= 0.64614E-02 Markov E=    -121.330214532182     t=       55.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        881 E=    -119.668345414237     steps=  132 RMS= 0.62692E-02 Markov E=    -121.330214532182     t=       55.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        882 E=    -120.173718246598     steps=   88 RMS= 0.72756E-02 Markov E=    -121.330214532182     t=       56.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        883 E=    -119.747684011345     steps=   84 RMS= 0.76580E-02 Markov E=    -121.330214532182     t=       56.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        884 E=    -120.475540240872     steps=  233 RMS= 0.77940E-02 Markov E=    -121.330214532182     t=       56.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        885 E=    -119.192490344513     steps=   81 RMS= 0.68936E-02 Markov E=    -121.330214532182     t=       56.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        886 E=    -119.674051147999     steps=   88 RMS= 0.60931E-02 Markov E=    -121.330214532182     t=       56.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        887 E=    -119.420016755760     steps=  106 RMS= 0.61900E-02 Markov E=    -121.330214532182     t=       56.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        888 E=    -120.913448640122     steps=  143 RMS= 0.77916E-02 Markov E=    -121.330214532182     t=       56.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        889 E=    -120.315983015400     steps=   73 RMS= 0.72920E-02 Markov E=    -121.330214532182     t=       56.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        890 E=    -120.960069847495     steps=   49 RMS= 0.79895E-02 Markov E=    -121.330214532182     t=       56.4
guidesymopt> initial guidesym value for identity orientation=    -20.13961017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24871636    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69163499     iterations=    13 aa     -2.25272       -0.353932        0.910019    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69163499     iterations=    12 aa      1.11510        0.334050         1.69453    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86427147     iterations=     9 aa      2.47176        0.780718         1.09957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55873133     iterations=     8 aa     -2.27287       -0.100143        -2.04638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24871636     iterations=     8 aa     -3.03618       -0.266515       -0.263816E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86427147     iterations=    10 aa     0.170671E-02    0.934558        -1.31776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74222417     iterations=    10 aa    -0.988469       -0.909318E-01    -1.24493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69163499     iterations=    12 aa     -1.55303        -2.32930         1.54907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34469362     iterations=     7 aa      1.43869        -1.24202        -1.19744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61906786     iterations=    18 aa     0.735486        0.545470       -0.196909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25986993     iterations=    11 aa     -1.34850        0.786211       -0.390093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27348955     iterations=    12 aa      1.99685         1.11084        -1.02935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04659114     iterations=     9 aa    -0.382891        0.119173         1.70552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22288669     iterations=     7 aa     -2.49213        0.956778        0.304302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55873133     iterations=    15 aa     -1.96183        0.290308         2.18217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69163499     iterations=    11 aa    -0.112248         2.30625       -0.981814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22288669     iterations=     7 aa    -0.338463E-01   -0.565126        -1.57964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17827787     iterations=     8 aa     0.971434        -1.03096        0.652579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26587356     iterations=    11 aa     0.496288        0.958683       -0.311957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22288669     iterations=     8 aa      2.24801         2.05425       -0.789632    
guidesymopt> BEST orientation guidesym value     -20.86427147     for aa     0.1706714840E-02    0.9345583580        -1.317761285     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9600698     RMS=    0.7989548146E-02
guidesymcheck> mean and sd:         0.4815915016        0.4447336210 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        1.8268230602        1.8268230602       -3.2838223396
       1        1.8404990076        1.8404990076       -3.7782373845
      54        2.3605511695        2.3605511695       -3.4244023038
guidesymcheck> suggest replacing atom       54 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        891 E=     -120.4621496468 steps=   68 RMS= 0.77604E-02                               t=       56.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        892 E=     -120.6024156685 steps=  112 RMS= 0.61994E-02                               t=       56.6
guidesymcheck> mean and sd:         0.4682908370        0.3758732091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7488948511        2.2350954673       -3.1596648062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        893 E=    -121.037455881109     steps=   62 RMS= 0.76061E-02 Markov E=    -120.960069847495     t=       56.6
guidesymopt> initial guidesym value for identity orientation=    -19.95200374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18600770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13380726     iterations=     8 aa      2.36640        0.516788        -1.33290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08401636     iterations=    12 aa    -0.853986         2.35247        -1.93596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11927884     iterations=    10 aa     -1.50738        0.343048        0.124068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87582256     iterations=    20 aa    -0.466066       -0.833425         1.57738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04430771     iterations=    16 aa     -1.85307         1.38487        0.453160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80696579     iterations=    12 aa    -0.570619E-01    -2.99977        0.949442    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86888331     iterations=     9 aa    -0.540887        -2.44347       -0.962162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99404133     iterations=    10 aa     -1.51419        -2.50632       -0.269691    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86888331     iterations=    10 aa    -0.931280        0.764938E-01     1.33324    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86888331     iterations=     9 aa    -0.316916        0.825217       -0.763429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13380726     iterations=     6 aa     -2.03539         1.28482         1.31120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74227777     iterations=     5 aa     0.642913        -1.58391       -0.922051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07260474     iterations=    12 aa     -2.24903        0.294589        0.169069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90199483     iterations=     8 aa    -0.186832       -0.288862       -0.585406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53921837     iterations=    11 aa     -1.76206       -0.919619        -1.52335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15446540     iterations=    16 aa     -1.09512        0.760575       -0.582380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48998845     iterations=    13 aa    -0.821931       -0.429314       -0.759675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13380726     iterations=    12 aa     -1.36636       -0.197366        -2.22509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04430771     iterations=     8 aa     0.934406         2.26265       -0.880766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07150234     iterations=    20 aa     0.251328        -2.05817        0.533559    
guidesymopt> BEST orientation guidesym value     -20.86888331     for aa    -0.9312796027        0.7649380439E-01     1.333240670     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0374559     RMS=    0.7606135515E-02
guidesymcheck> mean and sd:         0.4190345444        0.3643030038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.7995267032        1.7995267032       -3.6636653495
guidesymcheck> mean and sd:         0.4001681094        0.3428246549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6816511413        1.9121111573       -3.9491543160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        894 E=    -120.897124302316     steps=  132 RMS= 0.65913E-02 Markov E=    -121.037455881109     t=       56.7
guidesymopt> initial guidesym value for identity orientation=    -20.26051935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10076970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46633219     iterations=     7 aa     -1.02164        -1.77208        -1.00280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67254372     iterations=    12 aa    -0.672329E-01     1.10279         1.66880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39381160     iterations=    13 aa     -1.93385         1.28150         1.23107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58972412     iterations=     9 aa     -1.10610         2.19690       -0.540517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54592535     iterations=    13 aa      2.30476       -0.374875        -2.30491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82232740     iterations=    12 aa    -0.297108        -1.04094        0.769962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54592535     iterations=    18 aa    -0.996712        -1.30201       -0.921305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82232740     iterations=    10 aa    -0.196618         2.22805        0.924880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58972412     iterations=     8 aa     -2.42089       -0.711512        0.719090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82232740     iterations=    15 aa     -1.03659       -0.365210       -0.953206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40313913     iterations=     9 aa      1.04774        0.163225E-02    -2.38567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82232740     iterations=    10 aa      1.93638        0.893405       -0.521536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54592535     iterations=    24 aa    -0.360610        -1.52690       -0.267200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36390385     iterations=    12 aa     0.315005         2.53685         1.20447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69030375     iterations=     9 aa      1.22315         1.63487        -1.39776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67254372     iterations=    13 aa      1.07921       -0.180937        -1.61021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54592535     iterations=     9 aa      1.70918       -0.827233         1.77152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53215179     iterations=    11 aa     -1.01666         1.98270        -1.85169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52396528     iterations=    10 aa     -2.23809        0.819391        0.777768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40526999     iterations=     5 aa      1.76269        0.128389        0.181684    
guidesymopt> BEST orientation guidesym value     -21.10076970     for aa      2.124978024       -0.9492214890        0.3345499550     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8971243     RMS=    0.6591326090E-02
guidesymcheck> mean and sd:         0.4160330655        0.3114637720 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.3735457675        1.3735457675       -3.4797105097
      61        1.4890484528        1.4890484528       -3.8405744618
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        895 E=     -120.9506412095 steps=   87 RMS= 0.66813E-02                               t=       56.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        896 E=     -119.7846710461 steps=   59 RMS= 0.70867E-02                               t=       56.8
guidesymcheck> mean and sd:         0.4382568251        0.3267154966 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.8971243     to     -120.9506412    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        897 E=    -119.383266747535     steps=   69 RMS= 0.70345E-02 Markov E=    -120.950641209550     t=       56.9
guidesymopt> initial guidesym value for identity orientation=    -20.34438976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88635176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27210266     iterations=     8 aa     0.813744        -2.68523       -0.194525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42459861     iterations=    16 aa      1.15004       -0.608586       -0.128585    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17367617     iterations=     8 aa    -0.212537        0.833865        -1.14063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88635176     iterations=     6 aa    -0.328844         2.09231       -0.838989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88635176     iterations=    14 aa      1.26982        0.244495         1.63488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53190869     iterations=    15 aa     0.447507E-01   -0.138209        -1.37800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29878868     iterations=    13 aa      1.15312        -1.27586       -0.124604E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36946803     iterations=     9 aa      1.45880        -1.35920        -1.41348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54945610     iterations=    10 aa    -0.871735         1.49437        0.821814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43984313     iterations=     9 aa      1.73266        0.865833E-01    -2.30374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48419562     iterations=    10 aa     0.568164       -0.693488        0.408474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43984313     iterations=    14 aa      2.19440       -0.771495         1.68460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69014919     iterations=     8 aa     -1.70808       -0.562938       -0.861552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93196702     iterations=    10 aa    -0.465327       -0.931124        0.385699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55664130     iterations=     9 aa     -2.44828       -0.676499E-01    -1.38284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88635176     iterations=     8 aa    -0.443316        -1.32074        -2.00801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88111801     iterations=     8 aa     0.948577        0.399786       -0.658389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60336453     iterations=     9 aa     0.719702        -1.78003        -2.30539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88111801     iterations=     6 aa     0.766417        0.656526       -0.938936E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51758631     iterations=     8 aa      1.23118       -0.655354         2.06204    
guidesymopt> BEST orientation guidesym value     -21.17367617     for aa    -0.2125370569        0.8338653280        -1.140630795     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9506412     RMS=    0.7034506261E-02
guidesymcheck> mean and sd:         0.4351975560        0.3478623654 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6110501161        1.6110501161       -3.8070616680
guidesymcheck> mean and sd:         0.4003991961        0.2967244546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4776165086        1.4986894285       -3.8401839688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        898 E=    -120.094281376453     steps=   76 RMS= 0.78588E-02 Markov E=    -120.950641209550     t=       56.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        899 E=    -120.449226317311     steps=   90 RMS= 0.55743E-02 Markov E=    -120.950641209550     t=       57.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        900 E=    -119.761362016613     steps=  153 RMS= 0.65935E-02 Markov E=    -120.950641209550     t=       57.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        901 E=    -120.339807370911     steps=   99 RMS= 0.76599E-02 Markov E=    -120.950641209550     t=       57.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        902 E=    -121.077633224094     steps=  142 RMS= 0.75632E-02 Markov E=    -120.950641209550     t=       57.2
guidesymopt> initial guidesym value for identity orientation=    -20.25357949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24434393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98121234     iterations=    10 aa    -0.232690         2.28752        0.951091    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24434393     iterations=     8 aa    -0.950488       -0.222078         1.80543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70699587     iterations=    12 aa     -1.39620        -1.67207        0.174807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51655110     iterations=     9 aa     0.589149        -1.74312        -1.54879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56670878     iterations=     6 aa     -1.39345         1.14180         1.35224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98121234     iterations=    13 aa     -1.39411         2.14447         1.36979    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24434393     iterations=    11 aa    -0.763195        0.371432        0.536531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49336879     iterations=    11 aa     -1.87553        -1.08809       -0.943772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98121234     iterations=    12 aa     0.816100        -1.10874         2.44487    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24434393     iterations=    15 aa      2.21408       -0.757649        0.413990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56670878     iterations=    15 aa     0.775805        -1.38561        0.832295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46220595     iterations=     7 aa     0.220012       -0.264835E-01   -0.359355    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37811796     iterations=    11 aa     0.495165E-01   -0.633361        -1.80857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51655110     iterations=    15 aa     -1.25641        0.984072       -0.708193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51655110     iterations=     9 aa      1.55433        0.594374        0.893730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73173281     iterations=    11 aa      1.91934        0.908524E-01    0.661770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41216746     iterations=     8 aa      1.37893        -1.66857         1.78080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51655110     iterations=    17 aa    -0.147207         1.94850        -1.90856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73173281     iterations=     9 aa     0.610549        -1.93744        -1.10854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70699587     iterations=    10 aa     -2.23090       -0.304738       -0.655204    
guidesymopt> BEST orientation guidesym value     -21.24434393     for aa      2.214077430       -0.7576491894        0.4139898989     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0776332     RMS=    0.7563155174E-02
guidesymcheck> mean and sd:         0.3829743255        0.2729497574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2366532438        1.2366532438       -3.4975297598
guidesymcheck> mean and sd:         0.4083420826        0.2993379417 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        903 E=    -120.474990035054     steps=   97 RMS= 0.72620E-02 Markov E=    -121.077633224094     t=       57.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        904 E=    -119.840349734601     steps=  109 RMS= 0.47002E-02 Markov E=    -121.077633224094     t=       57.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        905 E=    -121.082913079948     steps=   68 RMS= 0.47289E-02 Markov E=    -121.077633224094     t=       57.4
guidesymopt> initial guidesym value for identity orientation=    -20.25116693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23640737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58794744     iterations=    14 aa     -2.02980       -0.741989        0.662342E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48356630     iterations=    10 aa    -0.999838        -1.15558         1.51317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70843674     iterations=    10 aa     0.764767         1.84127        -1.09421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73321138     iterations=    12 aa     -1.27989       -0.693106         1.58716    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23640737     iterations=    12 aa     0.172861E-01    0.939876        -1.58527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73321138     iterations=     9 aa    -0.591309E-01     1.52364        -1.82456    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23640737     iterations=    13 aa    -0.955197       -0.409360         2.12996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69932053     iterations=    14 aa     0.136204         1.04008         1.31013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73321138     iterations=    15 aa    -0.558460         1.25516        -1.20770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49898716     iterations=    10 aa      1.59741        0.286789        0.581030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91466152     iterations=    19 aa     0.960692        -1.07938         2.58940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69932053     iterations=    11 aa     0.401246        0.911592        0.792502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58184351     iterations=    13 aa    -0.568592         1.52006        0.651773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87510699     iterations=     8 aa    -0.420604        -1.27289        -2.03763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91466152     iterations=    13 aa      1.12295         1.81709        0.222934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15845369     iterations=     6 aa    -0.131395         1.25139       -0.158161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91466152     iterations=    19 aa      1.72184         1.26496       -0.229312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73321138     iterations=     8 aa      1.30184         2.02844         1.77019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45561748     iterations=     8 aa     0.796789E-01   -0.185559         2.36980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47790853     iterations=     6 aa    -0.107739         2.02403        0.178983    
guidesymopt> BEST orientation guidesym value     -21.23640737     for aa    -0.9551969396       -0.4093600964         2.129962275     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0829131     RMS=    0.4728891284E-02
guidesymcheck> mean and sd:         0.4047060363        0.2919911729 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3923013028        0.2805109948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.2874210558        2.3428136873       -3.4796113671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        906 E=    -121.082645108506     steps=   57 RMS= 0.62823E-02 Markov E=    -121.082913079948     t=       57.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        907 E=    -118.193714454256     steps=  103 RMS= 0.74715E-02 Markov E=    -121.082645108506     t=       57.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        908 E=    -120.430661662694     steps=   62 RMS= 0.62294E-02 Markov E=    -121.082645108506     t=       57.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        909 E=    -120.288893853285     steps=   68 RMS= 0.73723E-02 Markov E=    -121.082645108506     t=       57.6
guidesymopt> initial guidesym value for identity orientation=    -20.42300277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78587957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50913078     iterations=     6 aa     0.167703         3.04078        0.115817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33340972     iterations=    11 aa     -1.22064        0.983817E-01     2.59950    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83896455     iterations=    10 aa    -0.165170         2.30249        0.884261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52665875     iterations=     7 aa     -1.93843       -0.384908        -1.94043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40208802     iterations=    12 aa    -0.734234        -2.30064        0.529118E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37168760     iterations=     7 aa    -0.963222         1.00221        0.363961E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26773700     iterations=    13 aa      1.94528        -1.22834        0.182874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54655784     iterations=    25 aa     -1.32828        -1.81903        0.736049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41784487     iterations=     7 aa      2.04250        -1.26932         2.08940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83896455     iterations=    13 aa     -1.00155       -0.263985        -1.07099    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26773700     iterations=    13 aa      1.85463        -1.35421        0.113351    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26773700     iterations=     8 aa      1.98551         2.02765         1.27983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28404828     iterations=     6 aa    -0.899185         1.96728        0.621387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54655784     iterations=    11 aa     0.545698        -1.29121        -2.58853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78587957     iterations=    12 aa     0.279067        0.991377        0.924095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68815773     iterations=    14 aa     -2.05887        -1.36360         1.44361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37168760     iterations=    14 aa     -1.50054        -1.29180         2.37356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59571182     iterations=     9 aa     0.465485        -2.15692        -1.82287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56146894     iterations=    14 aa      1.59064        0.315897        0.614335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83896455     iterations=    15 aa     -1.14631        0.241414        -1.90237    
guidesymopt> BEST orientation guidesym value     -21.26773700     for aa      1.854632447        -1.354214586        0.1133506583     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2888939     RMS=    0.7372331513E-02
guidesymcheck> mean and sd:         0.3811943248        0.2947106665 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3957513689        0.3488460894 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.4680017801        1.5583111706       -3.5901038065
      49        1.8562920337        3.0241116604       -3.1228092343
guidesymcheck> suggest replacing atom       49 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        910 E=     -120.7757846414 steps=   42 RMS= 0.77248E-02                               t=       57.6
guidesymcheck> suggest replacing atom        2 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        911 E=     -120.3512769234 steps=  100 RMS= 0.76826E-02                               t=       57.7
guidesymcheck> new minimum improves the energy from     -120.2888939     to     -120.7757846    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        912 E=    -120.572946080448     steps=   87 RMS= 0.71336E-02 Markov E=    -120.775784641401     t=       57.7
guidesymopt> initial guidesym value for identity orientation=    -20.52580254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97538604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90814158     iterations=    13 aa      2.23749       -0.895343        -1.37415    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55561810     iterations=     6 aa      1.94285       -0.415754       -0.471550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54434605     iterations=     9 aa     -1.57911       -0.807612        -1.67835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66905887     iterations=     6 aa    -0.585488E-01     1.70506        -2.10903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97538604     iterations=    18 aa     0.661677       -0.774076       -0.236794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93147273     iterations=    10 aa    -0.684936       -0.686283        0.649754E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73992206     iterations=    12 aa     -1.96072       -0.870785        -1.18022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93147273     iterations=     9 aa     0.303211        -1.13028         1.96180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49872249     iterations=    10 aa     0.133723       -0.375306         2.89156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22434801     iterations=     6 aa     -2.15149         1.22769        0.990870    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23577649     iterations=    12 aa      1.77357         2.31663         1.39151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33336847     iterations=    11 aa     0.392699       -0.783376        -2.03870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95309191     iterations=    21 aa      3.19616       -0.738203         1.46635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93147273     iterations=    14 aa      1.34844       -0.960093         3.08009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61487123     iterations=    10 aa      1.68772       -0.385917       -0.485341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19460072     iterations=    11 aa     0.769850        -1.73537        -2.30083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95309191     iterations=    13 aa      1.11077       -0.637195        -2.43693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95309191     iterations=    15 aa    -0.578134E-01    -2.30987        0.776688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66905887     iterations=    10 aa      1.79636       -0.289130        0.112171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54434605     iterations=    11 aa     0.636449         1.54493       -0.571965    
guidesymopt> BEST orientation guidesym value     -21.23577649     for aa      1.773569621         2.316630896         1.391512807     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5729461     RMS=    0.7133641683E-02
guidesymcheck> mean and sd:         0.3587110752        0.2565106581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5146572227        1.5146572227       -3.6241049947
guidesymcheck> mean and sd:         0.3881819788        0.2988071334 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.3215008162        2.8361580389       -3.6241049947
      27        1.3736714324        1.9196452485       -3.6437636045
guidesymcheck> suggest replacing atom       27 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        913 E=     -119.2827897155 steps=   59 RMS= 0.76563E-02                               t=       57.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        914 E=     -119.7599799323 steps=  100 RMS= 0.63341E-02                               t=       57.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        915 E=    -119.530764150747     steps=   73 RMS= 0.67817E-02 Markov E=    -120.572946080448     t=       57.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        916 E=    -120.369534395669     steps=   89 RMS= 0.59224E-02 Markov E=    -120.572946080448     t=       57.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        917 E=    -119.646327422609     steps=   68 RMS= 0.58045E-02 Markov E=    -120.572946080448     t=       58.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        918 E=    -119.554708257004     steps=   82 RMS= 0.56535E-02 Markov E=    -120.572946080448     t=       58.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        919 E=    -120.194749532963     steps=  118 RMS= 0.64008E-02 Markov E=    -120.572946080448     t=       58.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        920 E=    -119.765127455481     steps=   74 RMS= 0.73174E-02 Markov E=    -120.572946080448     t=       58.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        921 E=    -120.573181785175     steps=   63 RMS= 0.72446E-02 Markov E=    -120.572946080448     t=       58.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        922 E=    -118.369841803199     steps=  101 RMS= 0.74639E-02 Markov E=    -120.573181785175     t=       58.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        923 E=    -120.751318555205     steps=   81 RMS= 0.58597E-02 Markov E=    -120.573181785175     t=       58.3
guidesymopt> initial guidesym value for identity orientation=    -20.43318228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86797351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85785500     iterations=     8 aa    -0.635053         2.34333         1.14344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22110123     iterations=     8 aa      2.12800        0.403354         1.95600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70091519     iterations=    11 aa     -2.07506        0.597299        0.959899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43876653     iterations=     7 aa    -0.190928E-01   -0.439783E-01     1.19109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80471129     iterations=     9 aa      3.34201       -0.485334         1.42561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64096392     iterations=     8 aa    -0.962099        -2.63543       -0.790230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29653047     iterations=    10 aa    -0.247779        -1.94440        -1.17896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58916500     iterations=     8 aa     -1.13362       -0.311080        0.262026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49415129     iterations=     8 aa    -0.181384        0.339586E-01     1.13452    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17899095     iterations=    11 aa      1.23913        0.615122        0.229372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64096392     iterations=    10 aa    -0.574321        0.203580        0.789833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38661239     iterations=    12 aa     0.207455       -0.327173         3.06059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80471129     iterations=    10 aa     0.230513        0.960361        0.944192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80471129     iterations=    11 aa      1.11349       -0.426414        -2.15746    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12373123     iterations=     7 aa     -1.02876       -0.538615         2.30887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85785500     iterations=    10 aa      1.15186         1.83904        0.283750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86193009     iterations=    10 aa     -2.94783         1.12180         1.29839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43286114     iterations=    14 aa     -2.27365        0.258299       -0.551998    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12373123     iterations=     9 aa    -0.947894       -0.984726         2.85330    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12373123     iterations=    10 aa    -0.676713        0.584246        0.123922    
guidesymopt> BEST orientation guidesym value     -21.12373123     for aa     -1.028760823       -0.5386153135         2.308868240     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7513186     RMS=    0.5859673632E-02
guidesymcheck> mean and sd:         0.3997522927        0.2981450889 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.3141190735        1.3141190735       -3.5695801830
      27        1.4279110054        1.4279110054       -3.6267704608
guidesymcheck> suggest replacing atom       27 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        924 E=     -119.2183914000 steps=   50 RMS= 0.68415E-02                               t=       58.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        925 E=     -119.5172827608 steps=   50 RMS= 0.79689E-02                               t=       58.4
guidesymcheck> mean and sd:         0.3749983937        0.2704460463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5827025127        2.8968215862       -2.4079335621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        926 E=    -119.532164062861     steps=  153 RMS= 0.66535E-02 Markov E=    -120.751318555205     t=       58.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        927 E=    -120.370316119008     steps=  110 RMS= 0.74630E-02 Markov E=    -120.751318555205     t=       58.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        928 E=    -120.265378382934     steps=  108 RMS= 0.65998E-02 Markov E=    -120.751318555205     t=       58.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        929 E=    -119.793400452949     steps=   70 RMS= 0.77606E-02 Markov E=    -120.751318555205     t=       58.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        930 E=    -120.009208111120     steps=   98 RMS= 0.53362E-02 Markov E=    -120.751318555205     t=       58.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        931 E=    -118.807447787188     steps=  119 RMS= 0.72744E-02 Markov E=    -120.751318555205     t=       58.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        932 E=    -120.229373199203     steps=  201 RMS= 0.60514E-02 Markov E=    -120.751318555205     t=       58.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        933 E=    -118.774547322421     steps=  102 RMS= 0.59211E-02 Markov E=    -120.751318555205     t=       58.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        934 E=    -119.160542412038     steps=  152 RMS= 0.77068E-02 Markov E=    -120.751318555205     t=       59.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        935 E=    -119.806519517968     steps=   67 RMS= 0.68544E-02 Markov E=    -120.751318555205     t=       59.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        936 E=    -120.437600090106     steps=   71 RMS= 0.65315E-02 Markov E=    -120.751318555205     t=       59.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        937 E=    -120.573628249062     steps=   81 RMS= 0.66515E-02 Markov E=    -120.751318555205     t=       59.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        938 E=    -119.275276643383     steps=  124 RMS= 0.56043E-02 Markov E=    -120.751318555205     t=       59.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        939 E=    -119.737002198132     steps=   98 RMS= 0.71564E-02 Markov E=    -120.751318555205     t=       59.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        940 E=    -118.436726280718     steps=  113 RMS= 0.77132E-02 Markov E=    -120.751318555205     t=       59.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        941 E=    -119.826602091925     steps=   68 RMS= 0.70127E-02 Markov E=    -120.751318555205     t=       59.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        942 E=    -119.212561488617     steps=  135 RMS= 0.73331E-02 Markov E=    -120.751318555205     t=       59.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        943 E=    -119.694186298747     steps=   95 RMS= 0.59375E-02 Markov E=    -120.751318555205     t=       59.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        944 E=    -120.745606259750     steps=   83 RMS= 0.72763E-02 Markov E=    -120.751318555205     t=       59.5
guidesymopt> initial guidesym value for identity orientation=    -20.30653848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41490836    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73210184     iterations=    22 aa     -1.05242        0.429022        -1.98398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07473324     iterations=     9 aa     0.536964       -0.749279        -1.74553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66516216     iterations=    19 aa      1.13220        -1.16143        -2.84373    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12575679     iterations=    12 aa      2.30290       -0.395647        0.644650    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12575679     iterations=    17 aa      2.35213         1.10925         1.16805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73676639     iterations=    17 aa     -1.33589       -0.115667        0.346951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54756076     iterations=     8 aa     -2.35520       -0.999495E-01    -1.60735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66516216     iterations=    10 aa      1.16340        -1.03588        -2.73899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02535587     iterations=    13 aa     -1.99422        0.854592        -2.02663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66878588     iterations=    12 aa      2.40435         1.66330        -1.51145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73210184     iterations=    16 aa    -0.688413         2.41649         1.16220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73210184     iterations=    17 aa    -0.914141       -0.296498       -0.714276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43737673     iterations=     7 aa      1.29140         1.23334        -1.18331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41490836     iterations=    13 aa    -0.582293E-01     3.25125        0.165421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73676639     iterations=    10 aa    -0.841836        -1.38366         1.87387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54648614     iterations=    10 aa    -0.482624        -2.29266         1.12806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66878588     iterations=    15 aa     -2.16185        0.593971        0.599466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49341030     iterations=     6 aa    -0.699467         1.14052         1.78036    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12575679     iterations=    19 aa    -0.273018        -2.41843       -0.906623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76704881     iterations=    13 aa    -0.606421         2.45367        0.920194    
guidesymopt> BEST orientation guidesym value     -21.12575679     for aa      2.352130077         1.109250251         1.168051305     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7456063     RMS=    0.7276263984E-02
guidesymcheck> mean and sd:         0.3832044030        0.2500722530 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4026611000        0.3134756759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7142192197        2.3459114856       -3.7298503352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        945 E=    -119.192156419231     steps=   74 RMS= 0.66977E-02 Markov E=    -120.745606259750     t=       59.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        946 E=    -120.745559578168     steps=   86 RMS= 0.55413E-02 Markov E=    -120.745606259750     t=       59.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        947 E=    -119.363736524683     steps=   98 RMS= 0.58930E-02 Markov E=    -120.745559578168     t=       59.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        948 E=    -119.906994886769     steps=  108 RMS= 0.77554E-02 Markov E=    -120.745559578168     t=       59.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        949 E=    -120.751843716884     steps=   76 RMS= 0.42360E-02 Markov E=    -120.745559578168     t=       59.8
guidesymopt> initial guidesym value for identity orientation=    -20.22219131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34637108    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38814042     iterations=    12 aa    -0.220527       -0.272032        0.388421    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12035241     iterations=    11 aa      1.50364         2.66876         1.40579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63263449     iterations=     9 aa     0.454629        0.638398        0.515027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34550013     iterations=    11 aa      2.50471         1.75530       -0.799866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79557117     iterations=    11 aa      1.11450         1.69133        0.253461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09696180     iterations=     7 aa     -1.25557        -2.06594         1.22078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55757993     iterations=    13 aa    -0.513507        -1.19913         1.31277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64742356     iterations=    22 aa      1.21457        -2.37830         1.11326    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12035241     iterations=    11 aa    -0.943716       -0.985725         2.86628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38814042     iterations=     7 aa    -0.202569       -0.287891        0.523117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45101962     iterations=     7 aa     -1.21472        -1.05630         1.12708    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12035241     iterations=    10 aa     -1.02783       -0.329521         2.01261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54303913     iterations=    20 aa     -1.32976        -1.71532        0.645739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34637108     iterations=     6 aa    -0.170417        0.514097E-01     1.19713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43730002     iterations=     8 aa      1.69549        0.890474        -1.57274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59320629     iterations=    13 aa    -0.826326         1.22690        -1.47316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82813831     iterations=    13 aa     -2.00716        0.942124        0.423298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65501846     iterations=    16 aa     -1.72882         2.39559        -1.64266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65501846     iterations=    13 aa     -1.82544        -1.09008       -0.393049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82813831     iterations=    21 aa     -2.37634       -0.374166         1.03020    
guidesymopt> BEST orientation guidesym value     -21.12035241     for aa     -1.027827373       -0.3295209374         2.012613516     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7518437     RMS=    0.4236024073E-02
guidesymcheck> mean and sd:         0.3936983192        0.2834444292 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.3142985895        1.3142985895       -3.5932584517
      35        1.3171504702        1.3171504702       -3.6966170710
guidesymcheck> suggest replacing atom       35 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        950 E=     -119.4114407275 steps=   48 RMS= 0.63493E-02                               t=       59.9
guidesymcheck> suggest replacing atom       27 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        951 E=     -119.1487185990 steps=   52 RMS= 0.71408E-02                               t=       59.9
guidesymcheck> mean and sd:         0.3856524753        0.2517727547 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        952 E=    -119.094080268490     steps=   90 RMS= 0.74492E-02 Markov E=    -120.751843716884     t=       59.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        953 E=    -118.885238656492     steps=  103 RMS= 0.74975E-02 Markov E=    -120.751843716884     t=       60.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        954 E=    -119.662735871310     steps=   88 RMS= 0.67914E-02 Markov E=    -120.751843716884     t=       60.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        955 E=    -119.066617103127     steps=   97 RMS= 0.69171E-02 Markov E=    -120.751843716884     t=       60.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        956 E=    -119.993007674185     steps=   79 RMS= 0.61837E-02 Markov E=    -120.751843716884     t=       60.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        957 E=    -120.297505824750     steps=  110 RMS= 0.76050E-02 Markov E=    -120.751843716884     t=       60.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        958 E=    -119.495173587722     steps=   85 RMS= 0.79597E-02 Markov E=    -120.751843716884     t=       60.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        959 E=    -120.751352898282     steps=   88 RMS= 0.77607E-02 Markov E=    -120.751843716884     t=       60.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        960 E=    -119.587090012979     steps=  111 RMS= 0.62893E-02 Markov E=    -120.751352898282     t=       60.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        961 E=    -119.104610473001     steps=  162 RMS= 0.76515E-02 Markov E=    -120.751352898282     t=       60.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        962 E=    -120.751353170124     steps=   68 RMS= 0.70932E-02 Markov E=    -120.751352898282     t=       60.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        963 E=    -119.584695701388     steps=  108 RMS= 0.56589E-02 Markov E=    -120.751353170124     t=       60.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        964 E=    -119.826329107342     steps=  116 RMS= 0.77430E-02 Markov E=    -120.751353170124     t=       60.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        965 E=    -119.752544365865     steps=  137 RMS= 0.60608E-02 Markov E=    -120.751353170124     t=       60.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        966 E=    -119.409576355631     steps=   90 RMS= 0.72347E-02 Markov E=    -120.751353170124     t=       60.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        967 E=    -119.580653659488     steps=  115 RMS= 0.73025E-02 Markov E=    -120.751353170124     t=       60.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        968 E=    -119.699397418920     steps=   83 RMS= 0.57878E-02 Markov E=    -120.751353170124     t=       60.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        969 E=    -119.603492466731     steps=  130 RMS= 0.77308E-02 Markov E=    -120.751353170124     t=       61.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        970 E=    -120.885493435669     steps=  123 RMS= 0.78345E-02 Markov E=    -120.751353170124     t=       61.1
guidesymopt> initial guidesym value for identity orientation=    -20.26771857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56859483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44942166     iterations=    10 aa    -0.642819E-02    -2.35865        -1.80835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32599086     iterations=     8 aa     0.253031        0.546643        -2.75362    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88223718     iterations=     7 aa      1.37582         1.79914        0.541683E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16315612     iterations=     8 aa    -0.302649        -2.43974       -0.916544    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16315612     iterations=    13 aa      1.41285        -1.77660       -0.134280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54815479     iterations=    12 aa     0.200726E-01    -1.93014        0.244200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83101549     iterations=    31 aa      1.04194       -0.429462        -2.12197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09819341     iterations=     8 aa    -0.101601         2.72438        -1.31063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43683599     iterations=    15 aa    -0.648109E-02    0.563221         1.08398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53216994     iterations=    12 aa      1.96752        0.973900E-01   -0.174222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69839961     iterations=    14 aa     -1.08893         1.63916       -0.404940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19200765     iterations=    15 aa     0.270283        0.216924         3.18105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82733269     iterations=     9 aa    -0.776198       -0.799338        0.115681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53216994     iterations=    10 aa    -0.213850        -1.48196         2.12840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83101549     iterations=    20 aa      1.03680       -0.540815        -2.27953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83101549     iterations=    30 aa     0.119748        -2.39927        0.880949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83101549     iterations=    16 aa     -2.40134        0.381928       -0.944043    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16315612     iterations=     9 aa     0.528558         1.01779        -2.34661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82733269     iterations=    15 aa      1.01969         1.77958        0.395576    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16315612     iterations=    11 aa    -0.351459        -2.44171       -0.933140    
guidesymopt> BEST orientation guidesym value     -21.16315612     for aa     0.5285581870         1.017789958        -2.346610646     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8854934     RMS=    0.7834513596E-02
guidesymcheck> mean and sd:         0.3783155388        0.2635220044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.3142096320        1.3142096320       -3.3303710388
guidesymcheck> mean and sd:         0.3826010873        0.2663519332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.3636742860        2.6778839180       -3.3303710388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        971 E=    -120.299210602147     steps=  113 RMS= 0.62274E-02 Markov E=    -120.885493435669     t=       61.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        972 E=    -120.863712922665     steps=   58 RMS= 0.65461E-02 Markov E=    -120.885493435669     t=       61.2
guidesymopt> initial guidesym value for identity orientation=    -20.28680945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54039011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19846750     iterations=    12 aa     -1.95142        0.230870        -2.27789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35024175     iterations=     8 aa     -1.29613        -2.24923        0.124251E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76922195     iterations=    16 aa     -2.35694        0.784204        -1.09821    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76922195     iterations=     8 aa     0.938102E-01    -2.37676        0.896990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53917623     iterations=    17 aa     -1.90280         1.08974        0.293633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38085714     iterations=     8 aa     0.619685E-01   -0.123818         2.81981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65429164     iterations=    13 aa     0.387980        -1.19573        -1.02234    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21588288     iterations=     8 aa      2.42404        0.175828        0.836991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38826997     iterations=    13 aa    -0.744565E-01   -0.263906        0.870411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19868733     iterations=     8 aa     0.964313        -2.44287        0.922875E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77385841     iterations=    13 aa     -2.28793        0.845149        -1.29456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97186425     iterations=    15 aa    -0.766941       -0.433071       -0.756246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46009292     iterations=     7 aa      1.52144        0.253396        -2.07761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12390106     iterations=    10 aa      2.76467        0.787565       -0.735475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76922195     iterations=    17 aa      1.06398       -0.320976        -1.92494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58660978     iterations=    10 aa      1.39819        -1.03981        -1.00752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77385841     iterations=     8 aa     -2.00652       -0.769079       -0.548864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58660978     iterations=    10 aa     -1.05104        -1.29123         1.35107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55773174     iterations=    12 aa      1.51809       -0.149594         1.74380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35024175     iterations=     7 aa      1.59453        -2.33306        0.718314    
guidesymopt> BEST orientation guidesym value     -21.21588288     for aa      2.424042000        0.1758275778        0.8369907038     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8637129     RMS=    0.6546135987E-02
guidesymcheck> mean and sd:         0.3807073195        0.2770577320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5139051581        1.5139051581       -3.2593223231
guidesymcheck> mean and sd:         0.3797525434        0.2760715079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4326736111        2.9465787692       -3.2593223231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        973 E=    -120.188032450296     steps=   61 RMS= 0.61259E-02 Markov E=    -120.863712922665     t=       61.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        974 E=    -119.605246681496     steps=   68 RMS= 0.51770E-02 Markov E=    -120.863712922665     t=       61.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        975 E=    -119.550751974699     steps=  139 RMS= 0.72903E-02 Markov E=    -120.863712922665     t=       61.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        976 E=    -119.844188868645     steps=   89 RMS= 0.77782E-02 Markov E=    -120.863712922665     t=       61.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        977 E=    -120.032995270188     steps=   94 RMS= 0.67780E-02 Markov E=    -120.863712922665     t=       61.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        978 E=    -119.863165948413     steps=  157 RMS= 0.63766E-02 Markov E=    -120.863712922665     t=       61.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        979 E=    -119.402022532379     steps=  131 RMS= 0.68780E-02 Markov E=    -120.863712922665     t=       61.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        980 E=    -120.863838881841     steps=   63 RMS= 0.63953E-02 Markov E=    -120.863712922665     t=       61.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        981 E=    -119.394110149335     steps=  128 RMS= 0.65562E-02 Markov E=    -120.863838881841     t=       61.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        982 E=    -120.411344483740     steps=   91 RMS= 0.62388E-02 Markov E=    -120.863838881841     t=       61.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        983 E=    -120.265236559521     steps=   74 RMS= 0.58256E-02 Markov E=    -120.863838881841     t=       61.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        984 E=    -119.388284999397     steps=   81 RMS= 0.77783E-02 Markov E=    -120.863838881841     t=       61.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        985 E=    -119.089965016330     steps=   70 RMS= 0.62993E-02 Markov E=    -120.863838881841     t=       62.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        986 E=    -118.950782837029     steps=  133 RMS= 0.73277E-02 Markov E=    -120.863838881841     t=       62.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        987 E=    -120.264787700765     steps=   68 RMS= 0.75740E-02 Markov E=    -120.863838881841     t=       62.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        988 E=    -118.856719398136     steps=  177 RMS= 0.71723E-02 Markov E=    -120.863838881841     t=       62.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        989 E=    -118.918391317042     steps=  155 RMS= 0.75338E-02 Markov E=    -120.863838881841     t=       62.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        990 E=    -121.013426254704     steps=   83 RMS= 0.60970E-02 Markov E=    -120.863838881841     t=       62.3
guidesymopt> initial guidesym value for identity orientation=    -20.16504627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77261011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41085912     iterations=    11 aa    -0.100219E-01    -2.34694        -1.78138    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77261011     iterations=     8 aa    -0.928639       -0.148086E-01    -1.59839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55358652     iterations=    11 aa     -1.97282        0.350622        0.655608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31408146     iterations=    11 aa      2.41739        -1.79594       -0.727382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37070872     iterations=     8 aa     -1.81101         1.50594        -1.24272    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10123900     iterations=    12 aa    -0.510260        0.681930       -0.267676    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10123900     iterations=     9 aa    -0.825844        0.292762        0.834882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25363581     iterations=    18 aa     -1.56356         1.10163        0.667610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19443232     iterations=     8 aa    -0.156627        -1.51414       -0.188612    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10123900     iterations=     9 aa      1.48935        -1.74474       -0.811154E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31718780     iterations=     9 aa     0.629584        -1.85817        0.642908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41085912     iterations=    16 aa     0.905776        -1.83672        -1.27888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25363581     iterations=    12 aa     0.709998        -1.07243        0.195189    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10123900     iterations=    12 aa    -0.300160        0.821806       -0.815283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41085912     iterations=     8 aa      1.71781        0.866724        0.874061    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10123900     iterations=    12 aa    -0.981505       -0.265513         1.95156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41085912     iterations=    14 aa      1.78415       -0.413861       -0.888765E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39524426     iterations=    13 aa      1.07008        -2.15587        -1.49018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24820291     iterations=    10 aa    -0.556697E-01    0.956928E-01    0.298956E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31718780     iterations=     7 aa    -0.830443         1.07914         1.39079    
guidesymopt> BEST orientation guidesym value     -21.10123900     for aa    -0.9815045332       -0.2655127774         1.951556345     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0134263     RMS=    0.6096994538E-02
guidesymcheck> mean and sd:         0.3982669409        0.2951841260 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3455410895        1.3455410895       -3.4942434788
      27        1.3793687878        1.3793687878       -3.4772835656
guidesymcheck> suggest replacing atom       27 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        991 E=     -119.8470509419 steps=   40 RMS= 0.64431E-02                               t=       62.4
guidesymcheck> suggest replacing atom       29 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        992 E=     -119.6868586156 steps=  107 RMS= 0.62895E-02                               t=       62.5
guidesymcheck> mean and sd:         0.3850196043        0.2656802976 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.2338712039        1.2551621846       -2.9315340513
      35        1.4811000934        2.7453132838       -3.3106993218
guidesymcheck> suggest replacing atom       35 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        993 E=     -119.6794577262 steps=   52 RMS= 0.71499E-02                               t=       62.5
guidesymcheck> suggest replacing atom        8 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        994 E=     -119.2205951770 steps=   47 RMS= 0.56959E-02                               t=       62.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        995 E=    -118.597823057945     steps=   61 RMS= 0.68186E-02 Markov E=    -121.013426254704     t=       62.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        996 E=    -120.065224540408     steps=   79 RMS= 0.69486E-02 Markov E=    -121.013426254704     t=       62.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        997 E=    -119.295146294864     steps=  123 RMS= 0.77474E-02 Markov E=    -121.013426254704     t=       62.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        998 E=    -119.359694036856     steps=   68 RMS= 0.79873E-02 Markov E=    -121.013426254704     t=       62.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        999 E=    -120.279475636507     steps=   95 RMS= 0.62782E-02 Markov E=    -121.013426254704     t=       62.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1000 E=    -119.572740470467     steps=   72 RMS= 0.70820E-02 Markov E=    -121.013426254704     t=       62.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1001 E=    -120.965286751212     steps=   66 RMS= 0.77112E-02 Markov E=    -121.013426254704     t=       62.8
guidesymopt> initial guidesym value for identity orientation=    -20.13118505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03986309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03986309     iterations=    13 aa    -0.885772       -0.751999         2.74092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95550619     iterations=    17 aa    -0.136037       -0.875910         1.00656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63103845     iterations=    13 aa      1.15901        0.819010         2.33200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07443366     iterations=     8 aa      2.27988        -1.66368        0.516010    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95550619     iterations=     6 aa      1.01897         2.06976        0.240533    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03986309     iterations=     8 aa      2.20672       -0.881836        0.388326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51605822     iterations=     7 aa    -0.205871        -1.94761         2.55963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21911383     iterations=    11 aa    -0.276034         2.71382       -0.144212    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52592744     iterations=    12 aa    -0.545350        -1.99114        0.663028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12209180     iterations=     9 aa     0.298209        -1.20908        0.329063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08936058     iterations=    16 aa     0.240888       -0.216061       -0.969414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51605822     iterations=     9 aa      1.08852         1.91739         1.57687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34912615     iterations=     5 aa    -0.174702       -0.306524E-01   -0.645274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51605822     iterations=     9 aa    -0.993327        0.955925        -1.03309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51605822     iterations=    13 aa    -0.300477        -2.44535        -1.88152    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03986309     iterations=    13 aa     0.681181        -2.29856       -0.489844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62075691     iterations=     8 aa      1.59492         1.70384        0.292004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63103845     iterations=    12 aa     0.412791        -1.02517       -0.850178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95550619     iterations=    13 aa     -1.13096         2.33000         1.06155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38388164     iterations=    17 aa    -0.179855E-01   -0.542870         1.38623    
guidesymopt> BEST orientation guidesym value     -21.03986309     for aa     0.6811806269        -2.298562509       -0.4898444224     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9652868     RMS=    0.7711206805E-02
guidesymcheck> mean and sd:         0.4131277514        0.2798713312 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3411987619        1.3411987619       -3.5224828865
guidesymcheck> mean and sd:         0.4124369523        0.2970221755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.4585667716        1.6106712631       -3.5518671161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1002 E=    -120.103346930388     steps=   64 RMS= 0.62727E-02 Markov E=    -120.965286751212     t=       62.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1003 E=    -120.184880498505     steps=   83 RMS= 0.46614E-02 Markov E=    -120.965286751212     t=       62.9
guidesymopt> initial guidesym value for identity orientation=    -20.32786219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66615481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85213288     iterations=     6 aa    -0.160523        -1.80396         2.45688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37167043     iterations=     9 aa      1.66558        0.833887        -1.69124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85213288     iterations=    19 aa    -0.444416         2.69900         1.97452    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85213288     iterations=     9 aa      1.87001        0.140693        0.149297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63403873     iterations=    11 aa     0.637227E-01   -0.194422         2.51500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66615481     iterations=    20 aa      1.04519        0.364463       -0.824916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53791661     iterations=    14 aa     -1.11666         1.34193        -1.63644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38312459     iterations=    12 aa      1.25920       -0.640661         1.24701    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08932960     iterations=    19 aa     -1.00015         1.08261        -3.00370    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30561784     iterations=    19 aa      1.10611        -2.11337       -0.328725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66615481     iterations=    10 aa     0.470118        0.983216        0.596320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66615481     iterations=    19 aa    -0.388852         3.42475        -1.59025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61407446     iterations=     7 aa     0.827560        -1.88890        -1.17541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60422481     iterations=    10 aa     0.879090         1.14220         2.37912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42122770     iterations=    15 aa     0.189415        -1.78694        0.164953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73205096     iterations=    11 aa     -1.57502         1.14388        0.701370E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85213288     iterations=     9 aa     -1.14713        0.636451       -0.812379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73205096     iterations=    10 aa    -0.822407        -1.41616        -2.37609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08932960     iterations=    11 aa    -0.593927         2.37094        0.973942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08932960     iterations=    16 aa    -0.325214E-01   -0.975597         1.25586    
guidesymopt> BEST orientation guidesym value     -21.30561784     for aa      1.106106250        -2.113367496       -0.3287246552     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1848805     RMS=    0.4661443740E-02
guidesymcheck> mean and sd:         0.3987586635        0.3187692759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5180282351        1.5180282351       -3.3887788774
guidesymcheck> mean and sd:         0.4541382842        0.4469574852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.5124947083        3.3673636346       -3.3484127501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1004 E=    -119.066817678698     steps=  112 RMS= 0.76505E-02 Markov E=    -120.184880498505     t=       63.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1005 E=    -120.184447782083     steps=   75 RMS= 0.48687E-02 Markov E=    -120.184880498505     t=       63.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1006 E=    -120.237566815349     steps=  105 RMS= 0.77624E-02 Markov E=    -120.184447782083     t=       63.2
guidesymopt> initial guidesym value for identity orientation=    -20.56565366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18612779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71676571     iterations=    13 aa      2.63899         1.61002        0.293161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88679894     iterations=     8 aa      1.32363         1.22064        -1.30010    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16807132     iterations=    14 aa     0.550443E-03   -0.931942         1.34856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95211467     iterations=    14 aa     -1.26964         1.37676        0.352509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67268555     iterations=     8 aa     -1.39017        0.654796        0.563050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60485569     iterations=     9 aa    -0.533137E-01     2.92538       -0.369250    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39538863     iterations=    16 aa     -1.43816         1.59140       -0.576550E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07675580     iterations=    16 aa     0.819044       -0.524818        -2.31163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95211467     iterations=     7 aa      1.84588         1.46612        -1.73305    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47972160     iterations=    16 aa     -2.67119        -1.67745        -1.26497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61586871     iterations=    14 aa    -0.491201       -0.539881         1.40497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88679894     iterations=    11 aa    -0.545471        -1.45093       -0.640463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16807132     iterations=     9 aa     -1.00546        0.707471        -2.67538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11305784     iterations=     7 aa     0.652996        0.707852        0.242351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63628834     iterations=    11 aa     0.449179         2.58397       -0.587970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86832422     iterations=     8 aa    -0.506512        -1.90732         1.45986    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.47972160     iterations=    17 aa    -0.885028       -0.497329         2.21859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86832422     iterations=    13 aa    -0.174082         2.60990        -2.20578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90613862     iterations=    11 aa      1.30258        -2.46895        0.759590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18612779     iterations=    28 aa      1.62870         1.26861       -0.208080    
guidesymopt> BEST orientation guidesym value     -21.47972160     for aa     -2.671187666        -1.677452306        -1.264966074     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2375668     RMS=    0.7762373330E-02
guidesymcheck> mean and sd:         0.3987023602        0.2960509828 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4178549070        0.3601742427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8107939066        2.2293159347       -3.5998427534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1007 E=    -121.014189978037     steps=  105 RMS= 0.79970E-02 Markov E=    -120.237566815349     t=       63.3
guidesymopt> initial guidesym value for identity orientation=    -20.40768916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09068291    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09068291     iterations=    12 aa     0.273267        -1.21943         1.68027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08863415     iterations=    15 aa     -1.59093        -1.77541        0.202315    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11424981     iterations=    13 aa    -0.897473       -0.943153         2.80062    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48720696     iterations=     8 aa      1.26372        -1.23496       -0.861427    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11424981     iterations=    14 aa     -1.07692        -2.40683        -1.16662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41699834     iterations=    10 aa     -2.32129       -0.696448        0.634202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08863415     iterations=    12 aa     0.567031        0.518979        0.214644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45918275     iterations=    12 aa    -0.845852        -1.55531         1.70503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32782623     iterations=     8 aa     0.579601        -1.81262       -0.114479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47255147     iterations=    12 aa     -1.00846        0.956559         1.79015    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11424981     iterations=     7 aa    -0.252631        0.878921        -1.04480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09068291     iterations=    17 aa      1.87409        0.924797       -0.474865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01920820     iterations=    12 aa     0.630233       -0.914450         2.25043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09068291     iterations=    19 aa    -0.163685        -1.13284         1.04385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57448623     iterations=    10 aa     -1.05771         1.03781        -2.01209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08863415     iterations=     9 aa     -2.41144        0.944872       -0.880418    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11424981     iterations=    12 aa     -1.86405        -2.13984        -1.31854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48720696     iterations=    20 aa      1.19911         1.59463         1.59245    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11424981     iterations=    18 aa     0.660605         1.02115        -2.58512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45918275     iterations=    10 aa     0.865697         1.76436         1.64901    
guidesymopt> BEST orientation guidesym value     -21.11424981     for aa     -1.076916921        -2.406830902        -1.166619299     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0141900     RMS=    0.7997019976E-02
guidesymcheck> mean and sd:         0.4326100177        0.2990209049 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4291566204        0.2963439387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1008 E=    -120.486921254295     steps=   67 RMS= 0.59988E-02 Markov E=    -121.014189978037     t=       63.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1009 E=    -120.894483146146     steps=   87 RMS= 0.51668E-02 Markov E=    -121.014189978037     t=       63.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1010 E=    -119.618811535776     steps=   78 RMS= 0.79705E-02 Markov E=    -121.014189978037     t=       63.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1011 E=    -118.877046963971     steps=  132 RMS= 0.79591E-02 Markov E=    -121.014189978037     t=       63.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1012 E=    -120.417298786124     steps=  134 RMS= 0.79406E-02 Markov E=    -121.014189978037     t=       63.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1013 E=    -119.982949012863     steps=  107 RMS= 0.60024E-02 Markov E=    -121.014189978037     t=       63.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1014 E=    -119.626876526792     steps=   92 RMS= 0.62337E-02 Markov E=    -121.014189978037     t=       63.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1015 E=    -120.906677020665     steps=   78 RMS= 0.71263E-02 Markov E=    -121.014189978037     t=       63.8
guidesymopt> initial guidesym value for identity orientation=    -20.10700524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96997292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30536579     iterations=    16 aa     -1.22434        0.873705E-01   -0.892919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25265946     iterations=     7 aa     -1.58724        -1.32245       -0.857667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32944926     iterations=    13 aa     -1.51887        -2.89128       -0.106491    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97005801     iterations=    18 aa    -0.389236        0.796939       -0.738535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20525511     iterations=     8 aa     -1.26500        -1.04296         1.49096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25265946     iterations=    16 aa     0.963672        -1.83618        0.886221    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98163300     iterations=    11 aa      1.34858        -2.51753         1.14382    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98163300     iterations=    29 aa    -0.216804        0.954575         2.28238    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01022390     iterations=    14 aa      1.16269        0.523394         2.26839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97005801     iterations=     8 aa     -1.29628        -2.36492        -1.21530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32944926     iterations=    14 aa      3.02141        0.446572E-01   -0.120542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10296943     iterations=    14 aa      1.68651       -0.804713E-02    0.592695E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98163300     iterations=    22 aa    -0.304425        0.968111         2.42983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96997292     iterations=     9 aa    -0.762325       -0.783723       -0.524480E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96997292     iterations=    12 aa     0.665667         1.97994        0.515943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07921230     iterations=    18 aa    -0.291267       -0.247784        -1.78351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98163300     iterations=     9 aa    -0.315983E-03    0.899162         1.87232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73873814     iterations=    22 aa      2.44165        0.148296E-02   -0.866317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20525511     iterations=    20 aa    -0.442173        -2.26317        -2.03425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96997292     iterations=    11 aa    -0.932681       -0.592179       -0.471595    
guidesymopt> BEST orientation guidesym value     -21.01022390     for aa      1.162686810        0.5233941293         2.268394441     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9066770     RMS=    0.7126325168E-02
guidesymcheck> mean and sd:         0.4196567477        0.3138034387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7517391699        1.7517391699       -3.5484802522
guidesymcheck> mean and sd:         0.4424608056        0.3453878539 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.5195663655        2.0501393144       -3.5936394242
      35        1.6812951864        1.7279045161       -3.1918620713
guidesymcheck> suggest replacing atom       35 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1016 E=     -120.0639611824 steps=   54 RMS= 0.77662E-02                               t=       63.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1017 E=     -120.2652001770 steps=   47 RMS= 0.63800E-02                               t=       63.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1018 E=    -119.603274930955     steps=  116 RMS= 0.59375E-02 Markov E=    -120.906677020665     t=       63.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1019 E=    -120.899296842883     steps=   98 RMS= 0.78500E-02 Markov E=    -120.906677020665     t=       64.0
guidesymopt> initial guidesym value for identity orientation=    -20.22969201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32714101    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94207741     iterations=    19 aa     -3.07592        -1.14539        -1.33683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80678120     iterations=    14 aa     0.414072        -1.22577         1.85553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80947805     iterations=    11 aa     -2.49264        0.407834       -0.680956    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99265574     iterations=     8 aa      1.81373       -0.357152        -2.17839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71708690     iterations=    11 aa      1.30790         1.90047        0.104864    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08301222     iterations=    12 aa     0.185060        -1.02547        -1.02527    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80947805     iterations=     9 aa     0.395196E-02    0.861091         1.81870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65337897     iterations=    15 aa     -2.23479        0.723154E-01   -0.692060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31429121     iterations=    11 aa     0.662167        -1.60279         2.55932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80947805     iterations=    22 aa     0.554008        0.492800        0.229430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35670781     iterations=     7 aa    -0.457449        0.123028        0.692681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32714101     iterations=    16 aa      2.31222        -2.07104       -0.188224    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08301222     iterations=    20 aa      1.13495        0.125640         1.70587    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08301222     iterations=    19 aa    -0.650291         2.09513       -0.504385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31429121     iterations=     9 aa      1.97147        0.159459       -0.448391    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80678120     iterations=     7 aa    -0.392888        -1.03826        0.650856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80947805     iterations=    12 aa     -2.01659         1.94969        -1.06682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18721269     iterations=     8 aa     0.471011       -0.521763E-01     1.36607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80947805     iterations=    12 aa     -1.10174        -2.19231        0.454724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71708690     iterations=    10 aa    -0.940029       -0.167645E-01    -1.58537    
guidesymopt> BEST orientation guidesym value     -21.08301222     for aa     0.1850601718        -1.025466732        -1.025272903     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8992968     RMS=    0.7849993359E-02
guidesymcheck> mean and sd:         0.4221596797        0.3474552660 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9668340131        1.9668340131       -3.5401597793
guidesymcheck> mean and sd:         0.4218345693        0.3392274045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6826699886        1.7281110399       -3.1765052239
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1020 E=    -119.259525397673     steps=  135 RMS= 0.69073E-02 Markov E=    -120.899296842883     t=       64.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1021 E=    -120.933694629071     steps=   97 RMS= 0.71103E-02 Markov E=    -120.899296842883     t=       64.2
guidesymopt> initial guidesym value for identity orientation=    -20.61443107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79842331    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06412361     iterations=    13 aa     -2.14937       -0.533178       -0.753938    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39505185     iterations=    14 aa     -2.01930        0.793306        0.458434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11891656     iterations=    15 aa     0.827603         2.14507        0.310977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72788519     iterations=    15 aa      2.73855         1.19736        0.629456E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11891656     iterations=    20 aa    -0.552794       -0.661523       -0.549435E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43538342     iterations=    14 aa    -0.624048E-01     1.21160        0.416787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15923923     iterations=     8 aa      1.94251        -1.16073        0.217179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54190697     iterations=    10 aa     0.474390        -2.29087         1.82256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68462575     iterations=     9 aa      1.42974         1.19311         1.24778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30902693     iterations=     7 aa      1.02778         2.42465         1.18656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06412361     iterations=    15 aa      1.23139       -0.393110        -2.14266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57550235     iterations=    12 aa     -2.25306        -1.19726        -1.74611    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39505185     iterations=    19 aa     0.981943         2.28508        -1.28196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43538342     iterations=    13 aa     0.958758E-01     1.20119        0.187346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06412361     iterations=    25 aa     -2.33376        0.185759        -1.08846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11891656     iterations=    10 aa     -1.05412        0.490312        -2.46096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15923923     iterations=    11 aa     0.200100        -2.37010       -0.766698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15923923     iterations=    10 aa    -0.941189        0.101561         1.17966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67126124     iterations=     8 aa      1.09685         1.35725       -0.992396    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39505185     iterations=    22 aa     -1.44342         1.57310       -0.712138E-01
guidesymopt> BEST orientation guidesym value     -21.39505185     for aa     -1.443424599         1.573101296       -0.7121381712E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9336946     RMS=    0.7110279485E-02
guidesymcheck> mean and sd:         0.4480970459        0.3628008796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5905372782        1.5905372782       -3.0433530162
guidesymcheck> mean and sd:         0.4247971543        0.3107461438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3858330039        2.0593917735       -3.6543867130
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1022 E=    -120.033255576291     steps=   80 RMS= 0.68418E-02 Markov E=    -120.933694629071     t=       64.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1023 E=    -119.814680192157     steps=   69 RMS= 0.73888E-02 Markov E=    -120.933694629071     t=       64.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1024 E=    -120.871667355624     steps=   54 RMS= 0.79684E-02 Markov E=    -120.933694629071     t=       64.3
guidesymopt> initial guidesym value for identity orientation=    -20.63926977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20257588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.15072935     iterations=    14 aa      2.00653         1.14115       -0.409823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67131789     iterations=    10 aa    -0.165952        -1.49021       -0.883212E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.46330925     iterations=    13 aa    -0.727571E-01    -1.14363        -1.60903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50782964     iterations=    16 aa     0.743417       -0.366302       -0.562971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21146992     iterations=     9 aa    -0.694562        0.558132        0.150169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20257588     iterations=    16 aa     0.859776        -2.31137         1.20379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20257588     iterations=    13 aa     0.520721        0.846855        0.427517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15072935     iterations=    17 aa      2.30494        0.567633       -0.681865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67497290     iterations=     9 aa     -1.23821         1.08664       -0.880394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48190301     iterations=     8 aa    -0.742276         1.41874         1.46682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62690633     iterations=    12 aa     0.359467        0.173260         1.11279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67131789     iterations=     9 aa     0.343888         1.61174       -0.235432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48190301     iterations=     6 aa      1.83278       -0.463936        -2.16194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91919920     iterations=    13 aa    -0.845599         1.00675        -2.48217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66016299     iterations=    14 aa     -1.99005        -2.29457        0.659498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20257588     iterations=    16 aa     -1.48074        -1.56707        0.315971E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.20257588     iterations=    13 aa     0.657118        0.735425        0.101211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15072935     iterations=    13 aa      2.09940        0.993662       -0.485684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76792083     iterations=     7 aa      2.04440        0.468415        0.943883    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46330925     iterations=     6 aa     0.917925       -0.453565        0.520617    
guidesymopt> BEST orientation guidesym value     -21.46330925     for aa     0.9179248168       -0.4535651874        0.5206167038     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8716674     RMS=    0.7968377613E-02
guidesymcheck> mean and sd:         0.4502118406        0.4056718105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.4911780584        2.4911780584       -3.1980424314
guidesymcheck> mean and sd:         0.4416293905        0.3651498988 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6365877517        1.8672997011       -2.5642688457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1025 E=    -119.976251414327     steps=   75 RMS= 0.78564E-02 Markov E=    -120.871667355624     t=       64.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1026 E=    -120.878900078833     steps=   49 RMS= 0.64458E-02 Markov E=    -120.871667355624     t=       64.4
guidesymopt> initial guidesym value for identity orientation=    -20.59725825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22304762    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22304762     iterations=    22 aa    -0.870759         1.08188         2.57360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08602333     iterations=    12 aa     -1.00740        0.940800        -3.00931    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30581831     iterations=     9 aa    -0.258874        -1.17064        -1.87175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43317191     iterations=     8 aa      2.04337         1.23584        0.670184    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30581831     iterations=     9 aa     -1.20669        -1.06415        -2.89880    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34336291     iterations=     7 aa    -0.987541       -0.135991E-01     1.39854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08602333     iterations=    30 aa    -0.402248       -0.759918        0.322346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30581831     iterations=    12 aa      1.12546        0.730636         2.35633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78725390     iterations=    10 aa     0.420951        -1.24512         2.42093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08602333     iterations=    11 aa      1.67471         1.56400       -0.167431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71553052     iterations=     4 aa      1.35579         1.30540         1.34224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22304762     iterations=    18 aa     0.292746        -2.32719        0.980003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67288200     iterations=    14 aa     -1.26451       -0.153341       -0.326984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78725390     iterations=     8 aa    -0.193149        -1.07514         1.54556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64406735     iterations=     6 aa    -0.180415       -0.785003        -2.36018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08602333     iterations=     7 aa     0.584917         2.24672        0.416211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67288200     iterations=     7 aa    -0.734296        -1.14519         1.17933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22304762     iterations=    16 aa     -1.37896         2.75857        -1.55847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76599981     iterations=     7 aa      2.46416         1.51574        0.661345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71843747     iterations=    13 aa    -0.144668        -1.84316         2.34992    
guidesymopt> BEST orientation guidesym value     -21.34336291     for aa    -0.9875412865       -0.1359913491E-01     1.398543443     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8789001     RMS=    0.6445823544E-02
guidesymcheck> mean and sd:         0.4449277054        0.3999432545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.1961029711        2.1961029711       -3.0601861072
guidesymcheck> mean and sd:         0.4306459186        0.3903099085 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.4960995358        4.6922025069       -3.0601861072
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1027 E=    -120.878863581593     steps=   56 RMS= 0.68357E-02 Markov E=    -120.878900078833     t=       64.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1028 E=    -120.042375911012     steps=  107 RMS= 0.37265E-02 Markov E=    -120.878863581593     t=       64.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1029 E=    -119.347755113476     steps=  137 RMS= 0.43669E-02 Markov E=    -120.878863581593     t=       64.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1030 E=    -119.832206408146     steps=  101 RMS= 0.60618E-02 Markov E=    -120.878863581593     t=       64.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1031 E=    -120.932611250480     steps=   53 RMS= 0.66633E-02 Markov E=    -120.878863581593     t=       64.7
guidesymopt> initial guidesym value for identity orientation=    -20.45766102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02319736    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03901586     iterations=     8 aa     0.328948E-02   -0.915310         1.24527    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30440152     iterations=    14 aa    -0.743624         2.07180       -0.486093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62908849     iterations=    30 aa    -0.128678       -0.130979        0.736042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02319736     iterations=    13 aa    -0.363943E-02     1.12112         1.24238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62908849     iterations=    11 aa    -0.170844        0.144849        -2.24963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68171641     iterations=    11 aa     -2.17027       -0.241055         1.50504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40769974     iterations=     9 aa     0.909837       -0.422420         1.92272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84797150     iterations=    11 aa      1.67211        -2.18052         1.20322    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30440152     iterations=    16 aa     0.284352       -0.978469       -0.893365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52335849     iterations=    18 aa      1.58019         1.11126        0.512314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50267746     iterations=    10 aa     0.797393       -0.421561       -0.652489    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30440152     iterations=     9 aa     0.980034       -0.292069        0.935074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51846373     iterations=    11 aa    -0.194471         1.67851         2.12717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56774232     iterations=    21 aa     0.436200         1.34142        0.903849    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30440152     iterations=    13 aa    -0.550975        -1.12476        -2.20543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38997198     iterations=     7 aa     -1.80749        0.228343         2.70447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68171641     iterations=     8 aa     -2.14522        -1.40067         1.92659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70701299     iterations=    13 aa     0.962751E-02     2.50286         2.19788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12734177     iterations=    12 aa    -0.966751        0.284010E-01     1.30971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68217617     iterations=    16 aa     0.450646E-01    0.567419        -1.94810    
guidesymopt> BEST orientation guidesym value     -21.30440152     for aa    -0.7436241847         2.071795911       -0.4860934188     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9326113     RMS=    0.6663346403E-02
guidesymcheck> mean and sd:         0.4442070683        0.3485816090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.5643029219        1.5643029219       -3.4992880158
      17        1.6703189990        1.6703189990       -3.0342797149
guidesymcheck> suggest replacing atom       17 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1032 E=     -120.2673216693 steps=   45 RMS= 0.77501E-02                               t=       64.8
guidesymcheck> suggest replacing atom       34 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1033 E=     -120.6268668767 steps=   53 RMS= 0.78044E-02                               t=       64.8
guidesymcheck> mean and sd:         0.4201950486        0.3202060520 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.4330461014        3.1033651005       -2.6634817121
      51        1.6023282599        2.3333313432       -3.6149788249
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1034 E=     -120.9335305396 steps=   51 RMS= 0.67164E-02                               t=       64.9
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1035 E=     -120.1762276176 steps=   40 RMS= 0.53412E-02                               t=       64.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1036 E=    -119.536980451418     steps=   71 RMS= 0.72569E-02 Markov E=    -120.932611250480     t=       64.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1037 E=    -120.933424874939     steps=   69 RMS= 0.63317E-02 Markov E=    -120.932611250480     t=       65.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1038 E=    -120.854864114985     steps=   54 RMS= 0.72412E-02 Markov E=    -120.933424874939     t=       65.0
guidesymopt> initial guidesym value for identity orientation=    -20.59281498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78438833    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38063323     iterations=     8 aa     0.835517       -0.540430        0.426061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78438833     iterations=    12 aa     0.431173E-01    0.145695       -0.385704E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10087414     iterations=    21 aa     -1.04275        0.327788        -2.14195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47113115     iterations=     7 aa      1.72401       -0.420351E-01    -1.78395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66263355     iterations=     8 aa     -1.09564         1.00943        -1.20099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63694908     iterations=    10 aa     0.212880       -0.361007       -0.769568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65443515     iterations=    10 aa      1.48195         1.50068        0.479546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63694908     iterations=    16 aa      2.85558         1.55492       -0.613964    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38063323     iterations=     7 aa     -2.28488        0.113198        0.844756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81078254     iterations=    11 aa    -0.513359        0.750520E-02     1.19497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04166205     iterations=    14 aa    -0.210624         1.14526         1.62380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94938938     iterations=     9 aa     0.939830       -0.107966        -1.78686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10087414     iterations=    13 aa    -0.954297       -0.990087E-01    -1.40251    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.38063323     iterations=    17 aa      2.58071         1.49685        -1.55874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47113115     iterations=     6 aa      1.73200       -0.686422E-01    -1.80590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18938487     iterations=    10 aa     0.801643E-01    -2.40024       -0.807740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78438833     iterations=     8 aa    -0.146801        0.122130         2.28522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18938487     iterations=    26 aa     0.583415         1.03539        -2.45214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67349729     iterations=    12 aa     -1.46413       -0.900402        -1.53590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52549810     iterations=    10 aa      1.26960        0.369399       -0.141096    
guidesymopt> BEST orientation guidesym value     -21.38063323     for aa     0.8355166794       -0.5404298205        0.4260611955     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8548641     RMS=    0.7241150862E-02
guidesymcheck> mean and sd:         0.4088931155        0.2933011370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3016681465        1.3016681465       -3.6601001938
guidesymcheck> mean and sd:         0.4327185301        0.3284325774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4208221276        1.8812941695       -3.5092218692
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1039 E=    -120.661315154748     steps=  178 RMS= 0.70537E-02 Markov E=    -120.854864114985     t=       65.1
guidesymopt> initial guidesym value for identity orientation=    -20.32678397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62697714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28931995     iterations=     7 aa     -1.33041        0.785922       -0.814917    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28931995     iterations=    11 aa      1.65007       -0.675471E-01   -0.234805E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74054885     iterations=    12 aa      1.67921        -1.54695       -0.724124E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28931995     iterations=    14 aa      1.64054       -0.207509       -0.152775    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88570304     iterations=    15 aa     0.487502         2.26222        -1.07958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62697714     iterations=    11 aa    -0.471709E-01     1.01100         1.61523    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62697714     iterations=    12 aa      1.02135       -0.436145        -2.10925    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08607502     iterations=    12 aa      2.05773        -1.85299        -1.51318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22964859     iterations=     7 aa     0.869457        -2.23975        -1.79071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39675477     iterations=    10 aa    -0.850711        0.546498        -1.97201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61719264     iterations=    12 aa      1.02510        0.238434E-01   -0.862688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18016178     iterations=     8 aa      2.03404        0.710699        0.846895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22823693     iterations=    13 aa     0.977482         1.93403         1.49521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13801570     iterations=    15 aa      1.67219        0.936362        -1.23617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88570304     iterations=    10 aa     0.551539       -0.890235       -0.331008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22964859     iterations=     8 aa     -1.22546        0.682992        -1.28422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28931995     iterations=    21 aa     -1.47975        0.194743       -0.170140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53288561     iterations=    10 aa      2.00181         1.53491        -1.64768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62697714     iterations=    18 aa      1.00211       -0.651306        -2.41169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93167118     iterations=     7 aa    -0.267496        -1.82079        -1.24064    
guidesymopt> BEST orientation guidesym value     -21.08607502     for aa      2.057729607        -1.852994772        -1.513180680     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6613152     RMS=    0.7053723776E-02
guidesymcheck> mean and sd:         0.3965943921        0.2728666550 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3983295111        0.2726668234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3392843960        2.5449794504       -3.5502265222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1040 E=    -120.015872947397     steps=   69 RMS= 0.69169E-02 Markov E=    -120.661315154748     t=       65.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1041 E=    -118.399455170675     steps=   89 RMS= 0.65715E-02 Markov E=    -120.661315154748     t=       65.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1042 E=    -119.092236638294     steps=   75 RMS= 0.52194E-02 Markov E=    -120.661315154748     t=       65.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1043 E=    -120.622994440784     steps=   80 RMS= 0.66223E-02 Markov E=    -120.661315154748     t=       65.4
guidesymopt> initial guidesym value for identity orientation=    -20.46833351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91496158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30170612     iterations=     7 aa      2.29292        0.167789         1.49876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62761681     iterations=    11 aa     -1.76140         1.10963        0.767076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90395591     iterations=     9 aa     0.504056        0.650743       -0.386917E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53746638     iterations=    20 aa      3.10970       -0.705707E-01   -0.112948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83010439     iterations=    12 aa     -2.03151        0.834324        0.478054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68110778     iterations=    13 aa     0.492836        0.592553       -0.635095    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91496158     iterations=    18 aa    -0.644713E-01    0.977265        -1.56454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63836409     iterations=     7 aa    -0.691972        -1.70470       -0.235508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90395591     iterations=    13 aa     -2.46856         1.22734        -1.18442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83010439     iterations=    14 aa      1.07000         1.03983         2.77989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63836409     iterations=    12 aa    -0.972941         1.12620         1.55646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90395591     iterations=    14 aa     0.320431        0.766542        0.457262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83010439     iterations=    16 aa      1.08436       -0.289027E-01     1.42234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78036823     iterations=    15 aa      1.20010        0.885461         2.21817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39720850     iterations=    13 aa     0.207204        -2.37717        -1.83957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83010439     iterations=    15 aa    -0.399131        -1.12945        -1.99234    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07848204     iterations=     9 aa    -0.311904       -0.967319        0.650924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90395591     iterations=    22 aa     -1.66386         2.72265        -1.29139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53746638     iterations=    16 aa    -0.676818E-01   -0.470411E-01    -1.11949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62761681     iterations=    12 aa     -1.89622        0.936166        0.890911    
guidesymopt> BEST orientation guidesym value     -21.07848204     for aa    -0.3119037064       -0.9673191411        0.6509242365     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6229944     RMS=    0.6622305694E-02
guidesymcheck> mean and sd:         0.4228615247        0.2735038889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5172608827        1.5172608827       -3.2065990000
guidesymcheck> mean and sd:         0.4281685319        0.2673504978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4380921201        2.9553530028       -3.2065990000
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1044 E=    -120.083586027334     steps=   96 RMS= 0.64226E-02 Markov E=    -120.622994440784     t=       65.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1045 E=    -119.679382674942     steps=   99 RMS= 0.51071E-02 Markov E=    -120.622994440784     t=       65.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1046 E=    -120.116283305622     steps=   89 RMS= 0.72469E-02 Markov E=    -120.622994440784     t=       65.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1047 E=    -120.187422267404     steps=   86 RMS= 0.62483E-02 Markov E=    -120.622994440784     t=       65.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1048 E=    -119.374987734414     steps=   90 RMS= 0.62254E-02 Markov E=    -120.622994440784     t=       65.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1049 E=    -118.647034309774     steps=  142 RMS= 0.57155E-02 Markov E=    -120.622994440784     t=       65.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1050 E=    -120.564176237172     steps=   63 RMS= 0.77865E-02 Markov E=    -120.622994440784     t=       65.8
guidesymopt> initial guidesym value for identity orientation=    -20.46936667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01039691    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01039691     iterations=    10 aa      2.23550         1.28196         1.14750    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21900404     iterations=    11 aa     0.170774         2.22902        0.698318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66291240     iterations=    16 aa      2.60841         1.58948       -0.927493E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66291240     iterations=    12 aa     -2.05392         2.31343        0.147198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01039691     iterations=    11 aa     0.354733         1.08277        -2.22941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66291240     iterations=     8 aa      1.90349         2.37046       -0.425006E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73041547     iterations=    19 aa      1.85304        0.745245        -1.83710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73041547     iterations=    11 aa    -0.962236        -1.33251        -1.09249    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21900404     iterations=    14 aa      1.93946         1.00690       -0.462044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03074014     iterations=    17 aa    -0.277966        -1.15142        -1.83535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03074014     iterations=    10 aa      1.14617        0.198501         1.73723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33710130     iterations=     9 aa     0.790097         1.60435       -0.286403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80209255     iterations=    11 aa     0.954099       -0.875072        -2.29527    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21900404     iterations=    18 aa    -0.258643       -0.989563        0.796191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03074014     iterations=    13 aa    -0.500329        -1.15737        -2.13066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01039691     iterations=    12 aa    -0.919550        0.148972        0.950902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80209255     iterations=    21 aa     0.883543        0.451101       -0.124214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03074014     iterations=    10 aa     0.188004        -1.04638        -1.09790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66291240     iterations=     6 aa     -2.22359         2.16076        0.152206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66291240     iterations=    18 aa    -0.140756        0.207645E-01    -2.61701    
guidesymopt> BEST orientation guidesym value     -21.21900404     for aa     0.1707737653         2.229016500        0.6983175402     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5641762     RMS=    0.7786540806E-02
guidesymcheck> mean and sd:         0.4108796174        0.2437591690 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4163996935        0.2557493278 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1051 E=    -120.564531011109     steps=   89 RMS= 0.61841E-02 Markov E=    -120.564176237172     t=       65.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1052 E=    -120.150477455028     steps=   66 RMS= 0.67545E-02 Markov E=    -120.564531011109     t=       65.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1053 E=    -120.247056975571     steps=   74 RMS= 0.77608E-02 Markov E=    -120.564531011109     t=       66.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1054 E=    -119.733127253387     steps=  133 RMS= 0.59349E-02 Markov E=    -120.564531011109     t=       66.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1055 E=    -119.408333609714     steps=  119 RMS= 0.75894E-02 Markov E=    -120.564531011109     t=       66.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1056 E=    -120.146955249735     steps=  127 RMS= 0.61771E-02 Markov E=    -120.564531011109     t=       66.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1057 E=    -119.895997621412     steps=   97 RMS= 0.76960E-02 Markov E=    -120.564531011109     t=       66.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1058 E=    -119.616956129978     steps=   85 RMS= 0.70190E-02 Markov E=    -120.564531011109     t=       66.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1059 E=    -120.268146869233     steps=  104 RMS= 0.73024E-02 Markov E=    -120.564531011109     t=       66.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1060 E=    -119.690992103960     steps=  107 RMS= 0.69579E-02 Markov E=    -120.564531011109     t=       66.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1061 E=    -118.551473918586     steps=  117 RMS= 0.74083E-02 Markov E=    -120.564531011109     t=       66.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1062 E=    -119.792651813998     steps=  104 RMS= 0.67588E-02 Markov E=    -120.564531011109     t=       66.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1063 E=    -119.684735284804     steps=   97 RMS= 0.70061E-02 Markov E=    -120.564531011109     t=       66.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1064 E=    -118.933803128472     steps=  113 RMS= 0.74193E-02 Markov E=    -120.564531011109     t=       66.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1065 E=    -120.500668771621     steps=   85 RMS= 0.71707E-02 Markov E=    -120.564531011109     t=       66.8
guidesymopt> initial guidesym value for identity orientation=    -20.47371067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02635367    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21856187     iterations=    10 aa     0.399975         2.15682        0.585230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89929988     iterations=    21 aa     0.849848        0.257421        -1.20093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89929988     iterations=    10 aa     -1.09600        -2.03866        0.146214    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21856187     iterations=    10 aa     0.215599        -1.11721         1.59218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84831048     iterations=    10 aa     -2.12046       -0.452214       -0.381282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65621076     iterations=    11 aa    -0.391436         1.32425        0.826491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02931912     iterations=    12 aa     0.669537       -0.725598       -0.760934E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84831048     iterations=    13 aa     -1.45782        -1.59797        0.340023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41991366     iterations=     7 aa     0.934855        -1.92517       -0.959046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65904685     iterations=    10 aa    -0.678078E-01   -0.852555E-01   -0.312862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89929988     iterations=    13 aa     0.766549        0.390696       -0.869699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65621076     iterations=    13 aa    -0.446937        -1.75282       -0.665640E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70368334     iterations=     8 aa    -0.158066        0.976554        -2.14869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02635367     iterations=     6 aa    -0.960062       -0.643086         2.31898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89929988     iterations=    11 aa    -0.520643        0.899313         2.15961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60373170     iterations=    11 aa     0.301249E-01   -0.567270       -0.929705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86316470     iterations=    10 aa    -0.612122        -2.49434        0.545456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89929988     iterations=    12 aa     -1.87528        -1.38200       -0.302758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22728809     iterations=    11 aa     0.404398        -1.61731        -1.49301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35835988     iterations=    14 aa    -0.508544         1.55512        -2.02443    
guidesymopt> BEST orientation guidesym value     -21.21856187     for aa     0.2155993596        -1.117212636         1.592184822     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5006688     RMS=    0.7170749227E-02
guidesymcheck> mean and sd:         0.4283271756        0.2619430523 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4170890715        0.2455933387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1066 E=    -119.881409109353     steps=   66 RMS= 0.53400E-02 Markov E=    -120.500668771621     t=       66.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1067 E=    -119.169856771113     steps=  119 RMS= 0.79163E-02 Markov E=    -120.500668771621     t=       66.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1068 E=    -119.941862378971     steps=  102 RMS= 0.66989E-02 Markov E=    -120.500668771621     t=       67.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1069 E=    -118.725738852061     steps=  102 RMS= 0.72059E-02 Markov E=    -120.500668771621     t=       67.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1070 E=    -119.536629991711     steps=  143 RMS= 0.63398E-02 Markov E=    -120.500668771621     t=       67.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1071 E=    -119.988532373363     steps=   62 RMS= 0.75105E-02 Markov E=    -120.500668771621     t=       67.2
guidesymopt> initial guidesym value for identity orientation=    -20.39526611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89778441    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89535010     iterations=    15 aa     0.162424        -1.05266        -1.12991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89535010     iterations=    18 aa     -1.38546         1.63086       -0.813100E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35013124     iterations=     9 aa    -0.327109E-01    -2.09938        -1.91985    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14644997     iterations=     9 aa     -1.47472         2.10552         1.31900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61649150     iterations=     9 aa     0.511978E-01   -0.874625E-01     1.49787    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14644997     iterations=    26 aa     0.192168        -1.08498         1.57351    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14644997     iterations=     8 aa    -0.794694       -0.586960       -0.451504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58093815     iterations=    12 aa      1.13287        0.345231         2.54708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61654591     iterations=    17 aa    -0.241642        -2.54184         1.21752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89535010     iterations=    11 aa      1.13923        0.775901         2.47604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55436762     iterations=    16 aa     -2.58747        0.768107        0.509688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67978827     iterations=     8 aa     0.815705        -1.34395        0.748020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89535010     iterations=     8 aa     -2.26182        0.132115        0.836300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15429633     iterations=    14 aa    -0.546959        0.503555         1.39429    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14644997     iterations=    13 aa     -1.17018        0.709861        -2.54360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26123106     iterations=    14 aa    -0.248493         1.19777       -0.381741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89535010     iterations=    16 aa    -0.716350        -1.13399        -2.38058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88814259     iterations=    12 aa     0.696275         1.09643        -2.66567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88814259     iterations=    12 aa     -1.28510        -2.37731        -1.29192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89778441     iterations=    17 aa    -0.143759        -2.38298        0.582356    
guidesymopt> BEST orientation guidesym value     -21.14644997     for aa     0.1921683227        -1.084980081         1.573509347     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9885324     RMS=    0.7510451956E-02
guidesymcheck> mean and sd:         0.4139458140        0.2555563515 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3991183458        0.2397915531 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1072 E=    -120.414552836513     steps=  122 RMS= 0.61154E-02 Markov E=    -119.988532373363     t=       67.3
guidesymopt> initial guidesym value for identity orientation=    -20.38184120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70643039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56201140     iterations=    14 aa     0.927332        -2.34173         1.03436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36844708     iterations=     7 aa      1.12180        -1.56261        -1.13110    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06842478     iterations=    14 aa      2.03727        0.941027       -0.535434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56201140     iterations=    18 aa    -0.371069        0.982986         1.93081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81651780     iterations=     8 aa     -1.50961         1.50773        0.633521E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52872895     iterations=    22 aa     0.156217E-01   -0.803419E-01    0.264517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81651780     iterations=     8 aa     0.287994         2.28734       -0.962196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56201140     iterations=    15 aa      1.10375        -2.30401         1.08751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30704100     iterations=    15 aa      2.39396        -1.24092        0.138377E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81651780     iterations=    21 aa    -0.822586         1.99673       -0.399091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70643039     iterations=     9 aa    -0.548446        0.730876       -0.495093    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06842478     iterations=    11 aa      2.40082        -1.00393        -1.29372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56201140     iterations=    12 aa     -2.27472       -0.593927       -0.653297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13963309     iterations=     8 aa     0.806679        0.827017        -1.78451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56201140     iterations=    15 aa     -1.99356        -1.13163       -0.390899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35345426     iterations=    19 aa     0.546421        -1.54610        0.606049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52841859     iterations=     9 aa     0.720697E-01     1.29628        0.299254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81651780     iterations=    22 aa     -1.79627         1.17803        0.302675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70643039     iterations=     9 aa    -0.172654        0.969455        -1.35854    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06842478     iterations=    11 aa      1.44898         1.64528       -0.746853E-01
guidesymopt> BEST orientation guidesym value     -21.06842478     for aa      2.037267254        0.9410266389       -0.5354344823     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4145528     RMS=    0.6115375983E-02
guidesymcheck> mean and sd:         0.4330848997        0.3342590833 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4125671973        0.3046985913 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1073 E=    -120.402471848896     steps=   92 RMS= 0.56203E-02 Markov E=    -120.414552836513     t=       67.3
guidesymopt> initial guidesym value for identity orientation=    -20.37889912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88767267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21769027     iterations=    10 aa    -0.281387         1.62119         1.33259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26416739     iterations=     7 aa     0.552889E-01    0.156351       -0.151415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87802493     iterations=    19 aa     -1.42988         1.60552        0.271448E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88767267     iterations=     9 aa     0.298044         1.09222        -2.12830    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88767267     iterations=    11 aa      2.03757       -0.945754        0.261470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76873569     iterations=    14 aa     -1.91706       -0.931823       -0.984015E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45261690     iterations=    12 aa    -0.401964        0.228184       -0.743188E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67462187     iterations=    18 aa     -2.56940        0.400971        -1.01880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63176118     iterations=     9 aa    -0.850382         2.56425        -1.41481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67462187     iterations=    21 aa     0.701461E-01    0.854544        0.983897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67462187     iterations=    10 aa      1.86567        -1.99888         1.16207    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88767267     iterations=    23 aa      2.14080       -0.725951        0.376700    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88767267     iterations=     7 aa      2.12715       -0.758062        0.360301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79333907     iterations=    11 aa     -1.01878        -1.22389        -2.40707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54361880     iterations=    11 aa      1.97747       -0.601924         1.92937    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88767267     iterations=     8 aa      2.36176        0.393582        0.870595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54361880     iterations=    12 aa     -1.95730       -0.467147        -1.84100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87802493     iterations=     7 aa      1.38251         2.13705        -1.31850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67462187     iterations=    19 aa    -0.832868        0.793727         2.61217    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04507489     iterations=    12 aa      2.14678        -1.86330        -1.45079    
guidesymopt> BEST orientation guidesym value     -21.04507489     for aa      2.146779227        -1.863303176        -1.450787455     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4024718     RMS=    0.5620285071E-02
guidesymcheck> mean and sd:         0.4382598348        0.3155150428 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4172303381        0.2964414383 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1074 E=    -120.495879749400     steps=   72 RMS= 0.52410E-02 Markov E=    -120.402471848896     t=       67.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.31563067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86820332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65414821     iterations=     7 aa     -2.16335       -0.556506         1.17588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81724153     iterations=    15 aa    -0.534437        0.725125       -0.513829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81724153     iterations=     6 aa    -0.967946       -0.741789E-01     1.36737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40678525     iterations=    12 aa     0.686197         2.11547         1.04589    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96143820     iterations=     8 aa      2.12871        0.689951       -0.615620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15346649     iterations=     8 aa     -1.76225         1.43374        -2.10531    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96143820     iterations=    11 aa     -1.09480         1.04206        -2.85629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28585062     iterations=    11 aa    -0.128815         2.67931         1.90927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40678525     iterations=    18 aa      1.77270         1.02178        0.175015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52805871     iterations=    18 aa    -0.508327       -0.282874         2.03194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86820332     iterations=    14 aa    -0.329600         1.29484         2.35803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81724153     iterations=    15 aa    -0.392696        0.834052       -0.876479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81724153     iterations=     7 aa    -0.951856        0.104810E-01     1.20647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81724153     iterations=    27 aa     0.459281         1.08959        -2.39511    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96143820     iterations=    10 aa      1.29513         1.74159        0.807087E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86820332     iterations=    11 aa     -2.17244        0.743404       -0.927295    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96143820     iterations=    23 aa    -0.748890         2.29753         1.09149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19087138     iterations=    10 aa    -0.134790        -2.52488        -1.48965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16291401     iterations=    11 aa    -0.578600         1.82238        -1.48738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80466076     iterations=    12 aa    -0.221413        0.902092         1.61754    
guidesymopt> BEST orientation guidesym value     -20.96143820     for aa      2.128709915        0.6899514015       -0.6156196130     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4958797     RMS=    0.5240974551E-02
guidesymcheck> mean and sd:         0.4353076456        0.2737190577 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4127771280        0.2460576191 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1075 E=    -119.449123007742     steps=  108 RMS= 0.78998E-02 Markov E=    -120.495879749400     t=       67.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1076 E=    -120.114422856151     steps=  163 RMS= 0.79521E-02 Markov E=    -120.495879749400     t=       67.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1077 E=    -120.296411176250     steps=  118 RMS= 0.76474E-02 Markov E=    -120.495879749400     t=       67.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1078 E=    -119.903316003662     steps=  124 RMS= 0.59663E-02 Markov E=    -120.495879749400     t=       67.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1079 E=    -119.670136031839     steps=  103 RMS= 0.76606E-02 Markov E=    -120.495879749400     t=       67.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1080 E=    -118.726986504141     steps=  109 RMS= 0.73109E-02 Markov E=    -120.495879749400     t=       67.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1081 E=    -118.761418120462     steps=  210 RMS= 0.66154E-02 Markov E=    -120.495879749400     t=       68.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1082 E=    -119.996625927597     steps=  110 RMS= 0.64475E-02 Markov E=    -120.495879749400     t=       68.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1083 E=    -120.508925881120     steps=   75 RMS= 0.77242E-02 Markov E=    -120.495879749400     t=       68.1
guidesymopt> initial guidesym value for identity orientation=    -20.30446684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89244235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89244235     iterations=    11 aa     -1.96247         1.45943        -1.23053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62254546     iterations=    13 aa     -2.11467        0.605735        0.678950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58434831     iterations=    18 aa    -0.534407        -1.75154       -0.125053    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79830065     iterations=    12 aa    -0.570748        0.679667       -0.402728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46085637     iterations=    12 aa    -0.805852E-01    0.127655        -1.72542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52322473     iterations=    14 aa      1.20026       -0.342974         1.41680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50945615     iterations=    15 aa      1.70460         2.49690        0.816333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63205010     iterations=    12 aa      1.31629         1.35848         2.41293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79830065     iterations=     9 aa     0.569815         1.08102        -2.55414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05311260     iterations=    18 aa     -1.06778        0.998873       -0.327088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74793627     iterations=    14 aa     0.583587        -2.41233        0.840100    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89244235     iterations=    17 aa      1.06159       -0.421940        -1.59557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68810839     iterations=    14 aa      1.25144        0.125910         1.42862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31690873     iterations=     9 aa      1.27755        -1.59143        -1.07664    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96264804     iterations=     9 aa    -0.969400       -0.305400       -0.960613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58434831     iterations=    13 aa      2.25218       -0.766860         1.81817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47192886     iterations=    18 aa     -2.29867       -0.321722         2.22421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89244235     iterations=    10 aa      1.03647        -2.45457         1.46506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89244235     iterations=     7 aa     0.878866        0.497919        0.209348E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63205010     iterations=    11 aa     -1.12293         1.43322       -0.261667    
guidesymopt> BEST orientation guidesym value     -20.96264804     for aa    -0.9693996585       -0.3053997579       -0.9606125116     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5089259     RMS=    0.7724204207E-02
guidesymcheck> mean and sd:         0.4110491514        0.2283591704 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4359449362        0.2784980527 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1084 E=    -120.194562115932     steps=   87 RMS= 0.76932E-02 Markov E=    -120.508925881120     t=       68.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1085 E=    -120.018122398130     steps=   83 RMS= 0.67813E-02 Markov E=    -120.508925881120     t=       68.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1086 E=    -119.623858766604     steps=  149 RMS= 0.70173E-02 Markov E=    -120.508925881120     t=       68.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1087 E=    -120.495332398136     steps=   82 RMS= 0.73408E-02 Markov E=    -120.508925881120     t=       68.4
guidesymopt> initial guidesym value for identity orientation=    -20.29782824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90772296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18978530     iterations=    10 aa    -0.636270         2.47801        -1.10697    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01398540     iterations=    15 aa    -0.354545       -0.931328        0.672247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58714039     iterations=    22 aa     0.757952        -1.76682        0.853409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78501960     iterations=     9 aa    -0.732876        -2.48983        -1.13861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63486953     iterations=    10 aa     -1.95005        0.931808        0.504882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90772296     iterations=    15 aa     0.208071        -2.43560         1.23319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68213392     iterations=    11 aa    -0.517674         2.02258       -0.762310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63486953     iterations=    15 aa     -1.03034         1.86096       -0.225394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48671980     iterations=    12 aa     -1.14009        0.329930        -1.20613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78501960     iterations=    17 aa     0.103351         1.03447        -1.87956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71242396     iterations=    13 aa     0.981017       -0.120958        -1.94443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63486953     iterations=     9 aa      1.17978        0.986959         2.74129    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01398540     iterations=    14 aa      1.23038        -2.95537        -1.53254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68213392     iterations=    10 aa     -2.15821       -0.397116         1.09834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56620699     iterations=     8 aa     -2.24755       -0.944034       -0.281584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63486953     iterations=    12 aa      1.19003        0.153630         1.80353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52294586     iterations=    10 aa      2.04886        -1.58357       -0.299407E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31706266     iterations=    16 aa     0.342860        -2.32425        -1.65701    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01398540     iterations=    14 aa    -0.924486E-01    -1.03696         1.17298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78501960     iterations=     9 aa     -2.10908        -2.07106        -1.37618    
guidesymopt> BEST orientation guidesym value     -21.01398540     for aa    -0.9244864194E-01    -1.036958144         1.172978967     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4953324     RMS=    0.7340846795E-02
guidesymcheck> mean and sd:         0.4060733685        0.2365537070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4326612265        0.2896018502 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1088 E=    -120.495695666680     steps=   55 RMS= 0.74975E-02 Markov E=    -120.495332398136     t=       68.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1089 E=    -118.490917997815     steps=  149 RMS= 0.63099E-02 Markov E=    -120.495695666680     t=       68.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1090 E=    -119.996091059447     steps=  121 RMS= 0.78350E-02 Markov E=    -120.495695666680     t=       68.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1091 E=    -118.644016753850     steps=   88 RMS= 0.75408E-02 Markov E=    -120.495695666680     t=       68.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1092 E=    -119.380258204340     steps=  107 RMS= 0.78159E-02 Markov E=    -120.495695666680     t=       68.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1093 E=    -120.163046010778     steps=   97 RMS= 0.63296E-02 Markov E=    -120.495695666680     t=       68.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1094 E=    -119.242640264966     steps=   81 RMS= 0.46114E-02 Markov E=    -120.495695666680     t=       68.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1095 E=    -120.048315864827     steps=  117 RMS= 0.70704E-02 Markov E=    -120.495695666680     t=       68.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1096 E=    -119.618608771377     steps=   94 RMS= 0.53564E-02 Markov E=    -120.495695666680     t=       68.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1097 E=    -120.373981821360     steps=   61 RMS= 0.77975E-02 Markov E=    -120.495695666680     t=       69.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1098 E=    -120.378937664796     steps=  124 RMS= 0.70411E-02 Markov E=    -120.495695666680     t=       69.0
guidesymopt> initial guidesym value for identity orientation=    -20.29223680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49866928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47302890     iterations=    11 aa     -1.91912        0.477327         1.78335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10107879     iterations=    11 aa     0.858293        0.285521        0.965313    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49866928     iterations=    10 aa      2.93343        -1.12083       -0.228004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49010598     iterations=    16 aa    -0.897319       -0.182017         2.29282    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69063315     iterations=    10 aa    -0.910075       -0.734154         2.53562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49866928     iterations=    15 aa    -0.136541       -0.804732E-01    -1.43960    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62529343     iterations=    11 aa      2.47129        -1.86312         1.18285    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69063315     iterations=    12 aa     0.177467         3.42391         1.23715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60364705     iterations=     9 aa    -0.335274        -1.11582        -1.64860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40243098     iterations=    14 aa      3.25597       -0.192767       -0.157674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46295658     iterations=     6 aa    -0.566073         1.84899       -0.308152    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87252926     iterations=     9 aa    -0.305023         1.33406         2.26661    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87252926     iterations=    22 aa     0.662362        0.847605        0.716953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47302890     iterations=     9 aa      1.22499         1.29638        -1.30035    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19590259     iterations=     8 aa     0.260563        0.671050       -0.286062    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87252926     iterations=    12 aa     -2.09374        0.956821        -1.07653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07327217     iterations=     6 aa    -0.139395         2.27038         1.75687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60364705     iterations=     6 aa      1.23574        0.251465         2.05476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49324838     iterations=    10 aa    -0.301573        -1.81326        0.510103E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44778703     iterations=    17 aa      2.06116       -0.595455       -0.869456    
guidesymopt> BEST orientation guidesym value     -20.87252926     for aa     -2.093740691        0.9568205131        -1.076533004     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3789377     RMS=    0.7041062431E-02
guidesymcheck> mean and sd:         0.4678410848        0.3571580798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8174945061        1.8174945061       -2.7511675847
guidesymcheck> mean and sd:         0.4579986628        0.3426443551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7338207133        3.5513152194       -2.7511675847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1099 E=    -119.682932340268     steps=   66 RMS= 0.76947E-02 Markov E=    -120.378937664796     t=       69.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1100 E=    -119.803374727240     steps=  130 RMS= 0.44791E-02 Markov E=    -120.378937664796     t=       69.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1101 E=    -120.415301673954     steps=  105 RMS= 0.48130E-02 Markov E=    -120.378937664796     t=       69.3
guidesymopt> initial guidesym value for identity orientation=    -20.44471328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13763360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50183218     iterations=    11 aa      1.90816        0.727962       -0.600485E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67927674     iterations=     9 aa     0.355100E-01    -2.37183         1.18489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60048231     iterations=    22 aa     0.186044        0.826869        0.833441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67485142     iterations=    15 aa     -1.78283        0.869402        0.270793    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13763360     iterations=     6 aa     -1.03092       -0.244863        -1.19203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60048231     iterations=    17 aa     0.997421       -0.692632        -2.78401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50183218     iterations=    12 aa     -1.06867       -0.277273       -0.284429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75257103     iterations=    14 aa      1.08986        -2.00270       -0.403092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50183218     iterations=     6 aa      2.08203       -0.975736E-02   -0.517058    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13763360     iterations=    22 aa     -1.16068        0.161300        -1.85316    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13763360     iterations=    13 aa     -1.16663        0.194420        -1.90043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60048231     iterations=    10 aa     -2.48131         1.10037        -1.14632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60048231     iterations=     8 aa      1.00298       -0.627082        -2.70132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67485142     iterations=    13 aa     -1.00645         1.73723       -0.497038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43797837     iterations=    10 aa     -2.10549       -0.448590        -1.52790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65611210     iterations=    10 aa    -0.723644         1.15498         2.09799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67485142     iterations=    13 aa     0.282569        -1.22149        -1.19525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67485142     iterations=    20 aa    -0.595469         1.97492       -0.787900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53718726     iterations=    11 aa      1.48030        0.508865E-01     2.09970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58229483     iterations=    10 aa     -2.08273         2.27677        0.170684    
guidesymopt> BEST orientation guidesym value     -21.13763360     for aa     -1.133057177        0.3862301641E-01    -1.670065388     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4153017     RMS=    0.4813007379E-02
guidesymcheck> mean and sd:         0.4006949819        0.2509892700 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4123635328        0.2734384695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1102 E=    -119.009823262244     steps=   97 RMS= 0.79204E-02 Markov E=    -120.415301673954     t=       69.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1103 E=    -119.277096724212     steps=  117 RMS= 0.56162E-02 Markov E=    -120.415301673954     t=       69.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1104 E=    -119.913131903854     steps=   98 RMS= 0.78085E-02 Markov E=    -120.415301673954     t=       69.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1105 E=    -119.480472696334     steps=  153 RMS= 0.55747E-02 Markov E=    -120.415301673954     t=       69.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1106 E=    -120.121217503850     steps=   81 RMS= 0.74817E-02 Markov E=    -120.415301673954     t=       69.6
guidesymopt> initial guidesym value for identity orientation=    -20.42426203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48525148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80930915     iterations=    21 aa     0.737809E-01     1.18004         1.75702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70556420     iterations=    19 aa    -0.169060        0.811029        -1.17593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70042031     iterations=    10 aa     -2.33896        0.555187        -1.03051    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61381731     iterations=     9 aa      1.65193       -0.734866         1.64213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61381731     iterations=     8 aa    -0.848633         1.41557        0.711721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44710758     iterations=    17 aa     -1.37365         1.42013        0.657976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62194070     iterations=    12 aa    -0.773196         1.17151         2.19339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33725617     iterations=    13 aa     -2.25179         1.29964        0.328300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48525148     iterations=    10 aa     0.834572E-01    0.128141E-01     1.71439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61381731     iterations=    25 aa      1.23183         1.26952        -1.28471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70042031     iterations=    21 aa     -1.65562        -1.42426       -0.315045E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53032093     iterations=    11 aa      2.14444         1.42729         1.62079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38557338     iterations=    10 aa     0.157674        0.228088        -2.41894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33725617     iterations=    16 aa      2.76655         1.38278       -0.908636    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00048408     iterations=    11 aa      2.30810        -1.18482        -1.35502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16303167     iterations=    11 aa     -1.89703        0.952226       -0.473386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38557338     iterations=     9 aa    -0.232784E-01    0.222273        -1.00813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08353368     iterations=     7 aa     -1.56901       -0.714878         1.07933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35768369     iterations=     9 aa     -1.57218        -1.73509       -0.387039    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00048408     iterations=     6 aa     0.718647         2.06662        0.422322    
guidesymopt> BEST orientation guidesym value     -21.00048408     for aa     0.7186467489         2.066619798        0.4223219838     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1212175     RMS=    0.7481716918E-02
guidesymcheck> mean and sd:         0.4377279832        0.2875969867 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4182420683        0.2669102972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.2320627524        2.3680226318       -2.7476410799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1107 E=    -119.451247390332     steps=  124 RMS= 0.70707E-02 Markov E=    -120.121217503850     t=       69.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1108 E=    -119.316151328176     steps=  112 RMS= 0.60250E-02 Markov E=    -120.121217503850     t=       69.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1109 E=    -119.564140082171     steps=   79 RMS= 0.77867E-02 Markov E=    -120.121217503850     t=       69.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1110 E=    -119.813321062266     steps=   94 RMS= 0.78865E-02 Markov E=    -120.121217503850     t=       69.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1111 E=    -120.121710039909     steps=   62 RMS= 0.64929E-02 Markov E=    -120.121217503850     t=       69.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1112 E=    -119.616989226784     steps=  142 RMS= 0.65939E-02 Markov E=    -120.121710039909     t=       70.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1113 E=    -120.178294158678     steps=   89 RMS= 0.69160E-02 Markov E=    -120.121710039909     t=       70.0
guidesymopt> initial guidesym value for identity orientation=    -20.37013792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79488965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35450060     iterations=     8 aa     0.822817         1.89884         1.67226    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48143598     iterations=    11 aa     -1.14491        0.209829        -1.89415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79488965     iterations=    24 aa    -0.378723        0.918493        -1.00165    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48143598     iterations=    12 aa    -0.970699         2.25882         1.17214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41736494     iterations=    13 aa      1.35186        -1.43952         1.22324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75585633     iterations=     8 aa     0.980953        0.274596       -0.862935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37581908     iterations=     9 aa    -0.161880         1.60605        0.268998E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79488965     iterations=    14 aa     -1.48064        -2.30896        -1.40458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75585633     iterations=    10 aa     0.810601        0.562724       -0.252073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37581908     iterations=     7 aa      1.75773        0.871141        -1.74658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75585633     iterations=    17 aa    -0.653653        -2.12315        0.599751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71888716     iterations=    14 aa     0.822330       -0.624427        0.505750    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.48143598     iterations=     9 aa      2.19114        0.530794       -0.702099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71888716     iterations=    10 aa      1.04968         2.16797        -1.19785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45018497     iterations=    11 aa     0.530724         1.21436        0.202593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79488965     iterations=    18 aa    -0.427686        0.886269       -0.894461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76397903     iterations=    15 aa      1.12035       -0.245705        -1.35932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26255531     iterations=    16 aa     -2.37525        0.946861       -0.506386    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75585633     iterations=     9 aa     0.522852        0.847063        0.501972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35450060     iterations=    12 aa      1.66076       -0.467055       -0.351679    
guidesymopt> BEST orientation guidesym value     -21.48143598     for aa    -0.9706986842         2.258821532         1.172137856     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1782942     RMS=    0.6916026858E-02
guidesymcheck> mean and sd:         0.3730191167        0.3363010281 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4525406067        1.4525406067       -3.4316365087
guidesymcheck> mean and sd:         0.3674722058        0.3161713464 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1114 E=    -120.095366527314     steps=   84 RMS= 0.48103E-02 Markov E=    -120.178294158678     t=       70.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1115 E=    -119.390965010036     steps=  113 RMS= 0.79421E-02 Markov E=    -120.178294158678     t=       70.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1116 E=    -119.763686474904     steps=   85 RMS= 0.79659E-02 Markov E=    -120.178294158678     t=       70.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1117 E=    -119.668078321846     steps=   71 RMS= 0.71283E-02 Markov E=    -120.178294158678     t=       70.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1118 E=    -120.094121255115     steps=   69 RMS= 0.78829E-02 Markov E=    -120.178294158678     t=       70.3
guidesymopt> initial guidesym value for identity orientation=    -20.34495380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66668904    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66668904     iterations=    18 aa      2.85457        -1.23208         1.60073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58843621     iterations=    16 aa     -2.47919        -1.93259        0.254776    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70102203     iterations=    13 aa    -0.239617        0.682493       -0.962705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20026760     iterations=     9 aa     0.322352        -2.28240         1.71944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66668904     iterations=    14 aa     -2.00118         1.83783        -1.50157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19251783     iterations=    13 aa      2.69451         1.11175        0.201199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01177487     iterations=    11 aa    -0.181591        -2.03538        -2.37339    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70102203     iterations=    21 aa    -0.720447        -2.60183       -0.874931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66668904     iterations=    15 aa     0.857795        0.548264       -0.403028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64942879     iterations=    12 aa    -0.199964        -1.15389        -1.57262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64942879     iterations=    15 aa     -2.10385        -1.70703         1.54784    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70102203     iterations=    15 aa      2.57636        0.331053        0.711312    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39082369     iterations=    17 aa      2.35831       -0.995712E-01   -0.959547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70102203     iterations=    17 aa     0.662536        -2.42507       -0.493355    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39082369     iterations=    13 aa    -0.639134       -0.722780        0.411601E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64942879     iterations=    27 aa      1.21861        0.240327         1.89863    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39082369     iterations=    12 aa     0.462178         2.18919        0.578353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66668904     iterations=     9 aa     -1.05517         1.07764         2.72674    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58843621     iterations=    10 aa      3.22270        0.261615E-01   -0.219278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70102203     iterations=    12 aa    -0.546896        0.428495        0.126972    
guidesymopt> BEST orientation guidesym value     -21.39082369     for aa      2.358308757       -0.9957117836E-01   -0.9595465864     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0941213     RMS=    0.7882908239E-02
guidesymcheck> mean and sd:         0.3283158855        0.2582052855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.2619549814        1.2619549814       -3.6027309503
guidesymcheck> mean and sd:         0.3168829319        0.2360503908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.1700603132        1.9013447996       -2.6857160867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1119 E=    -120.095518664359     steps=   66 RMS= 0.79443E-02 Markov E=    -120.094121255115     t=       70.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1120 E=    -120.093817290780     steps=   68 RMS= 0.61932E-02 Markov E=    -120.095518664359     t=       70.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1121 E=    -118.843534091961     steps=   96 RMS= 0.59934E-02 Markov E=    -120.093817290780     t=       70.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1122 E=    -119.548871965450     steps=   98 RMS= 0.68747E-02 Markov E=    -120.093817290780     t=       70.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1123 E=    -120.092875653112     steps=   64 RMS= 0.70639E-02 Markov E=    -120.093817290780     t=       70.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1124 E=    -119.954534355549     steps=  122 RMS= 0.77699E-02 Markov E=    -120.092875653112     t=       70.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.04135741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40359530    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46621107     iterations=    11 aa    -0.623253        0.326883        0.462248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41694300     iterations=    18 aa     0.186197        -1.22209        -1.26511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40359530     iterations=    11 aa     0.580581         2.15397        -1.20208    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48117803     iterations=    12 aa     0.469636         2.18928        0.593338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42809600     iterations=    13 aa     0.846989        0.485742       -0.339623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06756471     iterations=     8 aa     -1.42349        0.381580E-01   -0.521185E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48117803     iterations=     8 aa     0.831346        -1.05186         2.52215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92977683     iterations=    11 aa     -1.68823       -0.639005         1.09627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42809600     iterations=    15 aa    -0.678323        -2.13643        0.626420    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48117803     iterations=    18 aa     -1.13827        0.463446        -2.19703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92380548     iterations=     7 aa     0.197051E-01     1.16834       -0.578641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40652310     iterations=    11 aa    -0.952354        0.150316E-01     1.27663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18935803     iterations=    19 aa     -2.83679        -1.23496        0.203900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02956326     iterations=     9 aa      2.85717       -0.957077         1.17226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91093233     iterations=    10 aa     0.705463E-01    -1.67471        0.398153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02956326     iterations=    13 aa      1.74497        -2.03407        0.962665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91093233     iterations=    14 aa     -1.81209       -0.610294        -1.49340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46621107     iterations=    10 aa     0.319003        0.834451        -2.30136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89601023     iterations=    10 aa     -2.13029       -0.356916        -1.64435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18935803     iterations=    18 aa     -2.00520        -2.43925        0.214787    
guidesymopt> BEST orientation guidesym value     -21.48117803     for aa     0.8313455275        -1.051855190         2.522149396     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9545344     RMS=    0.7769949281E-02
guidesymcheck> mean and sd:         0.2917158559        0.2669931045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.2148562442        1.2148562442       -2.8651101529
guidesymcheck> mean and sd:         0.2982079034        0.2954649420 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5966314598        2.1311463540       -3.3808968420
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1125 E=    -119.488134374954     steps=   88 RMS= 0.53282E-02 Markov E=    -119.954534355549     t=       70.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1126 E=    -119.794390542721     steps=  100 RMS= 0.78375E-02 Markov E=    -119.954534355549     t=       70.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1127 E=    -119.097657800130     steps=  103 RMS= 0.66216E-02 Markov E=    -119.954534355549     t=       70.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1128 E=    -119.542772866322     steps=   91 RMS= 0.71238E-02 Markov E=    -119.954534355549     t=       70.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1129 E=    -119.589472607331     steps=  107 RMS= 0.54835E-02 Markov E=    -119.954534355549     t=       71.0
guidesymopt> initial guidesym value for identity orientation=    -19.93213439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27256768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06565082     iterations=     7 aa      1.45609        -1.79662         1.27429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01076710     iterations=    12 aa     -1.31646        0.970521         1.88661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09957137     iterations=     8 aa    -0.714266        0.709464       -0.554878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73025234     iterations=     8 aa    -0.899052        -1.27669       -0.620572E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74875944     iterations=     6 aa     -1.11769        -1.22051         1.62143    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80856303     iterations=    15 aa    -0.870512       -0.490359       -0.630831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74582674     iterations=    21 aa      1.53587         1.61833         1.79902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27256768     iterations=     9 aa     0.181595         1.19573         1.47637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16997149     iterations=    21 aa      2.66277         1.55327        -1.68493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95756089     iterations=    21 aa      1.81875        -2.16032       -0.857927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16997149     iterations=    11 aa    -0.873851         1.94588       -0.577608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09957137     iterations=    16 aa      1.03367        -1.98169       -0.694218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16997149     iterations=    14 aa    -0.501497        -1.28240        -2.24327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09957137     iterations=    18 aa      2.00705       -0.776135        0.127910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77096099     iterations=    19 aa    -0.434734        0.878848         3.61423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09721208     iterations=    11 aa    -0.202683        0.907451        -1.49382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09721208     iterations=     7 aa      2.15140       -0.840726        0.184406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09957137     iterations=     8 aa      1.10721        -1.92874       -0.650423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10729521     iterations=    12 aa     -1.44779        -1.37886       -0.850518E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09957137     iterations=     9 aa      2.12787        0.983956         1.00374    
guidesymopt> BEST orientation guidesym value     -20.80856303     for aa    -0.8705115410       -0.4903590906       -0.6308313361     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5894726     RMS=    0.5483505382E-02
guidesymcheck> mean and sd:         0.3841308798        0.3416193706 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.4106770662        1.4106770662       -3.2443162061
      34        1.4943484706        1.4943484706       -3.3031149101
guidesymcheck> suggest replacing atom       34 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1130 E=     -119.5892541745 steps=   51 RMS= 0.70633E-02                               t=       71.0
guidesymcheck> suggest replacing atom        3 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1131 E=     -119.8523866031 steps=  126 RMS= 0.58079E-02                               t=       71.1
guidesymcheck> mean and sd:         0.3859826312        0.3626547108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.4851348667        2.8739494806       -2.8177352175
       3        1.9684912767        3.3791683429       -3.1965757942
guidesymcheck> suggest replacing atom        3 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1132 E=     -118.9506542292 steps=   77 RMS= 0.58142E-02                               t=       71.2
guidesymcheck> suggest replacing atom        8 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1133 E=     -118.8389511346 steps=   83 RMS= 0.77010E-02                               t=       71.2
guidesymcheck> new minimum improves the energy from     -119.5894726     to     -119.8523866    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1134 E=    -119.307370195796     steps=  145 RMS= 0.69238E-02 Markov E=    -119.852386603117     t=       71.3
guidesymopt> initial guidesym value for identity orientation=    -19.96272406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16023050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82323047     iterations=     9 aa      1.53593       -0.518694        0.569529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08457119     iterations=    14 aa     0.974011        0.349328       -0.393353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14955167     iterations=    11 aa     0.587394        -2.35602        0.703820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89021975     iterations=     9 aa     0.704462         2.20758       -0.620070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95303406     iterations=    12 aa     0.124064       -0.499957        -1.94974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08457119     iterations=     8 aa     -2.14915       -0.231087       -0.534144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82795345     iterations=     9 aa    -0.138201         1.89935        -1.40784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03318664     iterations=    12 aa    -0.791724        0.171531         1.47650    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71013168     iterations=     8 aa     -1.95715         1.83447         1.49125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04131162     iterations=     8 aa      1.60111       -0.857933       -0.431057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44175419     iterations=     6 aa     0.276050        -1.08214       -0.964470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09586384     iterations=    14 aa      2.45074       -0.262128       -0.549372E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82795345     iterations=     8 aa    -0.720524        -1.82148        -2.16110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18599443     iterations=    15 aa    -0.460288        -1.66265       -0.112902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18599443     iterations=     8 aa     0.691154        -1.66523        0.856465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18599443     iterations=     7 aa     -1.80853       -0.747779        -1.39846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03797040     iterations=    13 aa    -0.759737        -1.74682        0.503425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16219939     iterations=    13 aa    -0.621131        0.861774         2.40152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95789771     iterations=    12 aa    -0.165065        -2.00145         1.45802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74241614     iterations=     8 aa      1.38445        0.748107        -2.54985    
guidesymopt> BEST orientation guidesym value     -20.71013168     for aa     -1.957148574         1.834472709         1.491252807     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8523866     RMS=    0.6923813268E-02
guidesymcheck> mean and sd:         0.4649093822        0.4155235214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4721474051        0.4501605515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1135 E=    -119.455254785875     steps=   62 RMS= 0.61518E-02 Markov E=    -119.852386603117     t=       71.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1136 E=    -117.787299324121     steps=   91 RMS= 0.75265E-02 Markov E=    -119.852386603117     t=       71.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1137 E=    -118.369856564702     steps=  128 RMS= 0.70062E-02 Markov E=    -119.852386603117     t=       71.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1138 E=    -118.986708397546     steps=   62 RMS= 0.62217E-02 Markov E=    -119.852386603117     t=       71.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1139 E=    -119.014602934368     steps=  139 RMS= 0.70490E-02 Markov E=    -119.852386603117     t=       71.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1140 E=    -119.583391835888     steps=   60 RMS= 0.68508E-02 Markov E=    -119.852386603117     t=       71.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1141 E=    -119.356382985433     steps=   95 RMS= 0.74674E-02 Markov E=    -119.852386603117     t=       71.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1142 E=    -119.835084144918     steps=   65 RMS= 0.67973E-02 Markov E=    -119.852386603117     t=       71.7
guidesymopt> initial guidesym value for identity orientation=    -19.93082950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33230736    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35732729     iterations=    12 aa     -1.02565        -2.10932        0.123951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00578664     iterations=     9 aa      1.43570       -0.350769        -1.74019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99207058     iterations=     9 aa     0.118630        0.659567       -0.474575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17275659     iterations=    12 aa      1.96720       -0.235685        0.260372    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35732729     iterations=     8 aa      2.96328       -0.929400         1.26313    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48249939     iterations=    11 aa     -2.17491        0.244882        0.776875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84839519     iterations=    10 aa      1.51193       -0.546500        0.557714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10526067     iterations=    21 aa     0.605924         2.34151         1.87588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41912557     iterations=    11 aa      1.06775         2.73818         1.54431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84839519     iterations=    13 aa     -1.07959        -1.78354        -2.03959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99207058     iterations=    11 aa      2.53302        -1.01560        0.846701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17275659     iterations=     8 aa    -0.554876         1.16716        -1.41115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35732729     iterations=    10 aa     0.152557        0.804942        0.738478    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95892718     iterations=    12 aa     -1.21704        0.589838        -2.37894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00578664     iterations=     8 aa     0.449467         1.21233        0.732822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48249939     iterations=     8 aa      1.20678        0.401956         1.93937    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95892718     iterations=    12 aa      1.30803         1.68231        0.263889E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17275659     iterations=     7 aa    -0.850978        0.859565       -0.829651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48249939     iterations=     6 aa      1.18447        0.146331         1.59672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86405761     iterations=    16 aa      2.04100        -2.59117        0.737154    
guidesymopt> BEST orientation guidesym value     -20.95892718     for aa     -1.217039281        0.5898384621        -2.378940717     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8350841     RMS=    0.6797250066E-02
guidesymcheck> mean and sd:         0.4116229298        0.3864488804 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4236672930        0.4060527754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7292989682        3.1992484927       -2.7765062239
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1143 E=    -119.854099400404     steps=   83 RMS= 0.58181E-02 Markov E=    -119.835084144918     t=       71.8
guidesymopt> initial guidesym value for identity orientation=    -19.90304945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12630692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99658607     iterations=     9 aa     -2.71567       -0.864593       -0.916222    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.16104707     iterations=     7 aa     -1.04573       -0.874685         1.78062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04725592     iterations=    13 aa    -0.419280E-02    -1.67431       -0.397245E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77789457     iterations=     9 aa    -0.652923       -0.938772         1.36876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99658607     iterations=    11 aa     0.108969        0.635643       -0.464260    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47277182     iterations=     9 aa     0.957076         1.53032         2.99875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93585945     iterations=    17 aa     0.163556         1.63634         1.77444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16104707     iterations=     7 aa      1.68617        -1.06740       -0.305457    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93246096     iterations=    18 aa     -1.19285        0.231121        -1.94510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04725592     iterations=    15 aa     0.174386         1.46127       -0.231947    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93246096     iterations=     7 aa     -1.79259         1.93390         1.43921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34790076     iterations=     8 aa     -2.59607        0.267642       -0.998473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34790076     iterations=    13 aa     0.403431        0.697673        0.657853E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18334786     iterations=     7 aa      1.27578        -2.07467       -0.672929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47277182     iterations=    14 aa     -1.94877        0.807584        0.454325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33524720     iterations=    27 aa    -0.539204       -0.712495        -2.34253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03481600     iterations=    10 aa     0.582455        -2.59091       -0.479448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12501081     iterations=     7 aa    -0.647264         1.35421         1.04401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34790076     iterations=    15 aa    -0.424497        -2.32827        0.372941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89094812     iterations=    11 aa    -0.600081         1.88924        -1.03497    
guidesymopt> BEST orientation guidesym value     -20.93246096     for aa     -1.192846424        0.2311209798        -1.945097611     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8540994     RMS=    0.5818126144E-02
guidesymcheck> mean and sd:         0.4147116265        0.3857772042 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4271800891        0.4190100738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7726812431        3.2950031965       -2.8043556979
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1144 E=    -119.853095116629     steps=   85 RMS= 0.57214E-02 Markov E=    -119.854099400404     t=       71.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1145 E=    -119.134725940967     steps=  137 RMS= 0.79013E-02 Markov E=    -119.853095116629     t=       72.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1146 E=    -120.288749763644     steps=   90 RMS= 0.59150E-02 Markov E=    -119.853095116629     t=       72.0
guidesymopt> initial guidesym value for identity orientation=    -19.94405791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94547623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09635197     iterations=    12 aa     -1.54704       -0.337277        0.804351E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92142560     iterations=     8 aa     -1.45012        -1.22358         2.24906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00281729     iterations=     7 aa    -0.484945        -2.40225        0.928675    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23893296     iterations=    17 aa     -1.76303         1.21026       -0.105542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17837833     iterations=     9 aa     -1.66564         1.68938        0.101129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93114796     iterations=     9 aa      1.80408        -1.98085       -0.412740    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94547623     iterations=    11 aa     -1.10756        0.853711        -2.58597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08354276     iterations=    13 aa    -0.226434E-01    0.716722E-01     1.47744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75320357     iterations=    11 aa     -1.06873       -0.220332        0.214541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23893296     iterations=     8 aa     0.349190        -1.03663        -1.33368    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94547623     iterations=    15 aa     -1.13080        0.703020        -2.42148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32829207     iterations=     7 aa     -1.03528       -0.845275         2.42867    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10639280     iterations=     6 aa     0.329594        -1.60468        0.249233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98066281     iterations=    11 aa      1.45129         1.10537         2.25339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74954856     iterations=     7 aa     -1.17336         1.66358         2.00906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09635197     iterations=    19 aa      1.43754        0.637829        0.400539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36140760     iterations=    13 aa    -0.201664        0.895066         1.27637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96545484     iterations=     8 aa     -1.04262        -1.02780       -0.899845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36140760     iterations=     9 aa      2.64585        -1.17345         1.31115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36140760     iterations=    22 aa     0.828878        0.388298        -1.25633    
guidesymopt> BEST orientation guidesym value     -20.94547623     for aa     -1.107559659        0.8537109326        -2.585972090     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2887498     RMS=    0.5915046013E-02
guidesymcheck> mean and sd:         0.4105112808        0.3762845630 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.5755569033        1.5755569033       -3.2165735729
      30        1.6495218234        1.6495218234       -2.7273417292
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1147 E=     -119.4885518811 steps=   62 RMS= 0.49145E-02                               t=       72.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1148 E=     -119.4800786048 steps=   56 RMS= 0.64351E-02                               t=       72.2
guidesymcheck> mean and sd:         0.4179755571        0.3927768182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8213357760        3.2039881186       -3.5636358025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1149 E=    -119.314988977976     steps=   95 RMS= 0.59290E-02 Markov E=    -120.288749763644     t=       72.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1150 E=    -120.293409543872     steps=   58 RMS= 0.76789E-02 Markov E=    -120.288749763644     t=       72.2
guidesymopt> initial guidesym value for identity orientation=    -19.94337221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95300334    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93320763     iterations=    19 aa     0.640882        -2.34792        0.848274E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16322443     iterations=    19 aa     0.563945        0.433392        0.790366E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04089370     iterations=    10 aa    -0.656949        -2.02546        0.580624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99026220     iterations=     7 aa     -2.15091         1.98816       -0.729565E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16322443     iterations=     9 aa     0.717716       -0.656084        -2.55790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24317649     iterations=     9 aa     0.532409       -0.903598       -0.958810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04089370     iterations=    14 aa    -0.169358        -2.19000        0.851371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34301274     iterations=     9 aa     0.282317        0.799382        0.223113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17927255     iterations=     5 aa      1.24574         2.48926         1.10587    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18045862     iterations=     8 aa    -0.649350         2.31689       -0.401631    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37778839     iterations=    14 aa      2.28010        0.256826        0.883357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14367899     iterations=     9 aa      1.95416        -1.03481         1.77363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23502993     iterations=    15 aa     0.649493       -0.405253         1.10189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91467621     iterations=    10 aa    -0.237181         1.69627        -1.38542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37778839     iterations=    10 aa     -1.10316       -0.433788         1.90248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14367899     iterations=    17 aa     0.256983        -1.77637        0.561508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14367899     iterations=    10 aa     0.521608        -1.75009        0.768382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10040959     iterations=    16 aa     -1.59534       -0.890838E-01   -0.160204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37778839     iterations=     9 aa      1.49394        -1.54970       -0.145341    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95300334     iterations=    14 aa      2.24410        0.277833       -0.760657    
guidesymopt> BEST orientation guidesym value     -20.95300334     for aa      2.244100572        0.2778330394       -0.7606568166     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2934095     RMS=    0.7678899143E-02
guidesymcheck> mean and sd:         0.4217038731        0.3967661009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.8409574377        1.8409574377       -3.5352454000
guidesymcheck> mean and sd:         0.4097832967        0.3695851071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6089550174        1.8106034358       -2.7240937833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1151 E=    -120.294087966164     steps=   59 RMS= 0.62912E-02 Markov E=    -120.293409543872     t=       72.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1152 E=    -120.243846203109     steps=   84 RMS= 0.79244E-02 Markov E=    -120.294087966164     t=       72.4
guidesymopt> initial guidesym value for identity orientation=    -19.67111922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97270193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40545321     iterations=    12 aa     0.767477E-01     2.28074        0.795365    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79262602     iterations=    16 aa     -1.74867        -1.96433         1.69052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02488990     iterations=    12 aa     -1.59140       -0.203722       -0.105022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01580038     iterations=    12 aa     0.880185        0.334881        -1.01756    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72666998     iterations=    14 aa    -0.501342        -2.27424         1.11487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27924590     iterations=    16 aa     -1.07600       -0.178161         1.54117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44166388     iterations=    11 aa      1.07749       -0.973756       -0.893723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27924590     iterations=    20 aa      2.30238        0.435505        0.946473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82877736     iterations=     8 aa     -1.99877        0.544020        0.266478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27924590     iterations=     7 aa     0.255986        -2.29391       -0.858135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68435292     iterations=    18 aa     -1.85211        -1.61951        0.119778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02488990     iterations=     8 aa     0.497483        -2.08853        -2.21644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68435292     iterations=    10 aa    -0.835998        -2.40153        0.551814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62883925     iterations=     9 aa     0.133097       -0.225341         2.00531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64095750     iterations=     9 aa     0.372089E-01   -0.615921        0.835651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76536221     iterations=     7 aa    -0.508620       -0.990483         2.73473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77968451     iterations=    20 aa     -1.44104         1.77556        0.967299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92310101     iterations=    10 aa     -2.51829        0.115103        -1.23282    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.40545321     iterations=    10 aa      2.26374        -1.26543        -1.33994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55246592     iterations=    10 aa    -0.261023       -0.136008        0.879510    
guidesymopt> BEST orientation guidesym value     -20.40545321     for aa     0.7674769514E-01     2.280735171        0.7953652338     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2438462     RMS=    0.7924399715E-02
guidesymcheck> mean and sd:         0.4416447405        0.3632239677 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4522540837        0.3842902357 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1153 E=    -119.436016291283     steps=  125 RMS= 0.78819E-02 Markov E=    -120.243846203109     t=       72.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1154 E=    -120.448107542425     steps=  130 RMS= 0.61841E-02 Markov E=    -120.243846203109     t=       72.5
guidesymopt> initial guidesym value for identity orientation=    -19.63360271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08219884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97982315     iterations=    14 aa      1.20379        -1.21047        -1.49937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71665903     iterations=    12 aa    -0.413465        -1.36675        -1.27843    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38422281     iterations=    12 aa      1.84495        -2.12719        -1.56704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79675581     iterations=    22 aa     0.138106        -1.59474        0.769105E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.37966778     iterations=    10 aa      1.67332       -0.210803        -1.41346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.46512383     iterations=    10 aa     -1.33118         2.09556        -1.03496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89469806     iterations=    10 aa     0.455735        0.490986         2.73812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89469806     iterations=    10 aa     0.994544E-02   -0.555373        -1.89989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89469806     iterations=    13 aa      1.32366         2.69041       -0.717849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07534797     iterations=    17 aa     0.899615       -0.112348         1.46406    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38422281     iterations=    10 aa     -1.60836         2.08138         1.45463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89469806     iterations=    14 aa     0.313246         2.84517       -0.614993    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38422281     iterations=    10 aa     -1.05168         1.21669        -2.86952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69918213     iterations=    12 aa    -0.128890        -2.62140        0.773005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06743018     iterations=    15 aa     -1.76890        -1.38725       -0.229421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81760135     iterations=    13 aa     0.628651        0.750009         2.34712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81760135     iterations=    10 aa     0.656233         2.75202        -1.10767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97982315     iterations=     7 aa     -1.46922       -0.782779        0.487759    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.54632680     iterations=     8 aa    -0.705634        -1.37618        0.570555E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.50750433     iterations=    14 aa      1.60346       -0.649718       -0.233336    
guidesymopt> BEST orientation guidesym value     -20.38422281     for aa      1.844946195        -2.127193223        -1.567043918     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4481075     RMS=    0.6184105035E-02
guidesymcheck> mean and sd:         0.4746676240        0.3902752974 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4737464439        0.4102779198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.1180962294        2.3920972482       -3.7127458821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1155 E=    -118.164771974619     steps=   92 RMS= 0.51575E-02 Markov E=    -120.448107542425     t=       72.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1156 E=    -120.447396651825     steps=   71 RMS= 0.75457E-02 Markov E=    -120.448107542425     t=       72.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1157 E=    -120.377853152988     steps=   70 RMS= 0.71806E-02 Markov E=    -120.447396651825     t=       72.7
guidesymopt> initial guidesym value for identity orientation=    -19.54160209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.55083804    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.55886505     iterations=    10 aa    -0.772203        0.168911       -0.973026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.47189949     iterations=    12 aa      1.00072       -0.678585       -0.359245    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.81072505     iterations=     7 aa    -0.554428        0.471302       -0.796118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62431095     iterations=    12 aa     -2.23775       -0.223358        -1.57313    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62431095     iterations=    10 aa    -0.940972E-01     1.29083        0.534023    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.96086879     iterations=    14 aa      1.45085       -0.544273       -0.995030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75843840     iterations=     9 aa      1.91531       -0.790479       -0.118427E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.28087286     iterations=    20 aa    -0.842486         2.27477         1.23447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89634803     iterations=    13 aa     -2.58591        0.198380E-01     1.88801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96086879     iterations=    18 aa     -1.67270       -0.153811       -0.252351    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.28087286     iterations=     8 aa      1.62108         1.36499       -0.111788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27470180     iterations=    17 aa    -0.638069        0.709800       -0.154097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57103100     iterations=    17 aa     0.901565        0.684040E-01    -1.22886    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.28087286     iterations=    14 aa      2.25527        0.535740E-01   -0.882996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96086879     iterations=    11 aa      1.42015        0.371911       -0.466257E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.40415816     iterations=    16 aa     -1.77672       -0.136114        0.707843    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.28087286     iterations=    11 aa     -1.01761       -0.312047       -0.901385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53159098     iterations=    17 aa     0.770324        -1.54041         1.54195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.43660101     iterations=    17 aa     -1.29493         2.43904        0.621390    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.28087286     iterations=    21 aa     -1.18637        0.465318        -2.08482    
guidesymopt> BEST orientation guidesym value     -20.28087286     for aa     -1.017606801       -0.3120471732       -0.9013854518     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3778532     RMS=    0.7180569147E-02
guidesymcheck> mean and sd:         0.4951319854        0.4530463597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.2992881120        2.2992881120       -3.7764990335
guidesymcheck> mean and sd:         0.4712572952        0.3858750441 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1158 E=    -119.405647383564     steps=   96 RMS= 0.73935E-02 Markov E=    -120.377853152988     t=       72.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1159 E=    -120.377774862622     steps=   76 RMS= 0.74913E-02 Markov E=    -120.377853152988     t=       72.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1160 E=    -119.938640906764     steps=   80 RMS= 0.75991E-02 Markov E=    -120.377774862622     t=       72.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1161 E=    -119.614229160069     steps=  109 RMS= 0.77822E-02 Markov E=    -120.377774862622     t=       73.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1162 E=    -119.918159370226     steps=   68 RMS= 0.75378E-02 Markov E=    -120.377774862622     t=       73.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1163 E=    -120.172411706407     steps=  111 RMS= 0.63551E-02 Markov E=    -120.377774862622     t=       73.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1164 E=    -120.377533901183     steps=  102 RMS= 0.60859E-02 Markov E=    -120.377774862622     t=       73.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1165 E=    -118.887177501294     steps=   73 RMS= 0.61084E-02 Markov E=    -120.377533901183     t=       73.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1166 E=    -119.517246786162     steps=  164 RMS= 0.59532E-02 Markov E=    -120.377533901183     t=       73.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1167 E=    -119.689840476617     steps=  135 RMS= 0.76259E-02 Markov E=    -120.377533901183     t=       73.3
guidesymopt> initial guidesym value for identity orientation=    -19.65180862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09686143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05332279     iterations=    18 aa    -0.631691        -1.33722        -2.41845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84430714     iterations=    10 aa      1.79341        0.863619E-01    0.743796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05332279     iterations=    11 aa     -1.16512         1.73249       -0.440381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93488975     iterations=     9 aa    -0.106998         1.26809        -1.99497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81654915     iterations=    12 aa     -1.07997        -1.58236       -0.381667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60898534     iterations=     8 aa      1.72370        0.476074         2.15962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06708272     iterations=     9 aa    -0.767429        0.588177        0.149122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96112778     iterations=    18 aa     -1.54564       -0.223867        0.118015E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.15037729     iterations=    11 aa     0.798900        -1.34827        -2.87556    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44267703     iterations=     8 aa      2.33354       -0.941371        -1.24055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15037729     iterations=    14 aa     0.915583        0.405607       -0.354830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71959474     iterations=    14 aa    -0.189902       -0.180784E-02    -1.34781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15037729     iterations=    11 aa      1.08031       -0.185828        -1.42022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06708272     iterations=    11 aa      1.43883        -1.63591       -0.130541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95154071     iterations=    12 aa      2.77365        0.925428        -1.26644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61374167     iterations=    15 aa     0.344177        0.363663         3.02555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93488975     iterations=    10 aa     -1.07051       -0.289714         1.13982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69847166     iterations=     9 aa    -0.636607         1.39763        0.652522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94687799     iterations=    10 aa    -0.502762       -0.797976         2.17549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72486852     iterations=    13 aa     0.427133         2.47574         1.86649    
guidesymopt> BEST orientation guidesym value     -20.44267703     for aa      2.333535301       -0.9413706425        -1.240546250     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6898405     RMS=    0.7625948673E-02
guidesymcheck> mean and sd:         0.4564987363        0.3804284049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6725939161        1.6725939161       -3.3908744796
guidesymcheck> mean and sd:         0.4329412470        0.3357760929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4909755226        1.8876693398       -3.7096266393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1168 E=    -118.559780740603     steps=  155 RMS= 0.61503E-02 Markov E=    -119.689840476617     t=       73.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1169 E=    -118.870769781567     steps=   69 RMS= 0.78274E-02 Markov E=    -119.689840476617     t=       73.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1170 E=    -119.634246804951     steps=  187 RMS= 0.49316E-02 Markov E=    -119.689840476617     t=       73.6
guidesymopt> initial guidesym value for identity orientation=    -20.34729558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01563998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61505725     iterations=    11 aa      2.12353         2.32580        0.964671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48300927     iterations=    11 aa    -0.288593        -1.52008         1.79157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45103458     iterations=     8 aa      1.15649         1.32624         1.20164    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48300927     iterations=    10 aa    -0.914026       -0.998401        0.889128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35822928     iterations=     8 aa     0.699994        0.702433       -0.550017    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01563998     iterations=    26 aa      2.36309         1.76772        -1.44210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31101610     iterations=    20 aa     0.259689        0.256944         1.27286    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01563998     iterations=    16 aa     0.511746       -0.772254       -0.406049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35822928     iterations=    11 aa    -0.874985        0.907953         2.24993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79014669     iterations=    23 aa    -0.971873       -0.781852         2.67571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30261622     iterations=    15 aa      1.31998        -1.58212        0.525071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28592525     iterations=     7 aa     -1.41215        0.681424         2.40005    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01563998     iterations=    19 aa     0.798365       -0.471827        0.432554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44402952     iterations=    13 aa      1.09114       -0.331353        -1.76205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87097746     iterations=    18 aa      1.40167       -0.984386         1.49189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44371879     iterations=    10 aa     -1.76998         1.25872        0.751797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48075520     iterations=     6 aa     -2.06269        0.686812        -1.41071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31101610     iterations=    12 aa     0.340873       -0.635328E-01   -0.636329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49219913     iterations=     9 aa     -1.01490        -1.77575        0.472075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39706269     iterations=     7 aa     0.997807        -2.92644        0.167638E-01
guidesymopt> BEST orientation guidesym value     -21.01563998     for aa      2.363085471         1.767720147        -1.442099773     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6342468     RMS=    0.4931635114E-02
guidesymcheck> mean and sd:         0.4366313249        0.3098327590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4135248846        1.4135248846       -3.4209552275
guidesymcheck> mean and sd:         0.4836259261        0.4003193973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.2583389109        3.1142035562       -3.2327659791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1171 E=    -119.412681374466     steps=  121 RMS= 0.51919E-02 Markov E=    -119.634246804951     t=       73.7
guidesymopt> initial guidesym value for identity orientation=    -20.62089737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46428921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96777633     iterations=    18 aa     0.801555         1.63663       -0.711179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54247163     iterations=    12 aa     -1.76527       -0.876634        0.544596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78318733     iterations=     8 aa     0.385173        -2.38441        0.314154    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.46428921     iterations=    10 aa    -0.158168        -1.10423        -1.76103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54247163     iterations=    10 aa     -1.91921       -0.228980        0.920641E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74565702     iterations=     9 aa      2.36163         1.42435       -0.730506E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96777633     iterations=    10 aa    -0.692992         1.65595        0.515038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70197589     iterations=     8 aa     -1.57168         1.21022        -1.60262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02840041     iterations=    11 aa      1.63742        -1.31929       -0.198818E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95686355     iterations=     9 aa     -2.23186       -0.857447E-01     2.22605    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.46428921     iterations=    12 aa    -0.657168E-01     2.32602       -0.865998    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.46428921     iterations=    12 aa     -1.56509        -2.50100         1.51030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.36229267     iterations=    20 aa     0.549548        -1.03470         2.05476    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.46428921     iterations=    14 aa    -0.834040         2.06240       -0.493179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73422661     iterations=     5 aa     -1.19542        0.614228       -0.501144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96777633     iterations=    11 aa      1.95872        0.837109        -1.63508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99864071     iterations=    13 aa     0.541993        0.781294        0.463293    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.46428921     iterations=    16 aa     0.794405       -0.545906        0.267239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61968812     iterations=    10 aa     -2.79338         1.00920       -0.135602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82270904     iterations=     9 aa     -3.13709        0.809599       -0.959632E-01
guidesymopt> BEST orientation guidesym value     -21.46428921     for aa     -1.565085504        -2.500997593         1.510301159     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4126814     RMS=    0.5191892179E-02
guidesymcheck> mean and sd:         0.4551723679        0.3565644347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4577828900        0.3397267024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1172 E=    -119.133355011940     steps=  114 RMS= 0.79133E-02 Markov E=    -119.412681374466     t=       73.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1173 E=    -119.413295442364     steps=   75 RMS= 0.72189E-02 Markov E=    -119.412681374466     t=       73.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1174 E=    -119.535839119397     steps=  100 RMS= 0.76486E-02 Markov E=    -119.413295442364     t=       73.9
guidesymopt> initial guidesym value for identity orientation=    -20.51452600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23805877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23805877     iterations=    16 aa    -0.838986         2.06606       -0.455956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85739902     iterations=    10 aa      2.38027        0.451041        0.997194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63056429     iterations=    12 aa    -0.162381         2.62095       -0.389588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62759631     iterations=    10 aa     0.386620        -1.96724       -0.940476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23805877     iterations=    13 aa     0.478668E-01    -1.03676        -1.37462    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23805877     iterations=    13 aa      1.07322        0.138806         1.65521    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23805877     iterations=    12 aa     0.926310       -0.318389        0.820077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89622455     iterations=    10 aa     0.597219        0.726971        0.327572    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89622455     iterations=    17 aa     -1.98337         1.85677        -1.36498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78457669     iterations=    10 aa     -1.17693        0.710225         2.88308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57168781     iterations=     6 aa     0.770945        -1.36278         1.00419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67700308     iterations=    14 aa     0.778457         1.65961       -0.686308    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23805877     iterations=    12 aa     0.108069        -1.01793        -1.26644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82129505     iterations=    18 aa      2.51169        0.397978         1.07816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53765268     iterations=     7 aa    -0.281984E-01   -0.364468E-01     1.26183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53765268     iterations=    18 aa    -0.435384E-01   -0.115470E-02   -0.509465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85739902     iterations=     6 aa    -0.315916        0.910788       -0.859890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19841838     iterations=    14 aa     0.531395        -1.11607         2.12073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19841838     iterations=    18 aa    -0.746624       -0.650498       -0.220357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53456210     iterations=     8 aa     -1.09048       -0.897819         1.90873    
guidesymopt> BEST orientation guidesym value     -21.23805877     for aa    -0.8389857327         2.066060187       -0.4559561509     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5358391     RMS=    0.7648627918E-02
guidesymcheck> mean and sd:         0.4322630942        0.3436397761 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.9023158476        1.9023158476       -3.4299453944
guidesymcheck> mean and sd:         0.4688641945        0.4050891515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.1428044287        2.2046715711       -3.2907092906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1175 E=    -120.053501870231     steps=  105 RMS= 0.76150E-02 Markov E=    -119.535839119397     t=       74.0
guidesymopt> initial guidesym value for identity orientation=    -20.24465114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45906626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43890547     iterations=    29 aa      2.03542        0.326563        -2.06581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17841456     iterations=    14 aa     -1.41875        0.317485       -0.100436    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82186088     iterations=    14 aa     0.647628        0.727340        0.234061    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93956983     iterations=    15 aa     0.159483        0.986772        -1.75906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14806895     iterations=     8 aa    -0.444536        0.259503E-01    -2.81637    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93956983     iterations=    14 aa      1.63915        -1.58106        0.176046E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44185473     iterations=     8 aa     0.187416       -0.295940E-01    0.735044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14806895     iterations=    11 aa      1.48094         2.42975       -0.149331    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93956983     iterations=    13 aa      1.42152        -1.78282       -0.119158    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03853366     iterations=    26 aa      2.02505        -1.88941        -1.51025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27312197     iterations=    13 aa     -1.38797         1.37731        -1.65061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82186088     iterations=     8 aa     0.895182        -1.27741        -2.93862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93956983     iterations=    15 aa     -1.88976        -2.08833        -1.29740    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93956983     iterations=     7 aa    -0.396667        0.783540       -0.595459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02579186     iterations=    14 aa      1.03121        0.443226         2.15397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02579186     iterations=    16 aa    -0.601935        -1.03843        -2.42520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02579186     iterations=    19 aa     -2.09916        -1.78897         1.31890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27312197     iterations=    16 aa    -0.956042        -1.44517        0.953280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24716048     iterations=     9 aa      1.52507        0.652410E-01    -1.69464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97133736     iterations=     8 aa     -1.52919       -0.217669        -1.41913    
guidesymopt> BEST orientation guidesym value     -21.03853366     for aa      2.025049346        -1.889405881        -1.510253309     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0535019     RMS=    0.7615013177E-02
guidesymcheck> mean and sd:         0.4356356161        0.3753584193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.4045714094        2.4045714094       -3.3620162818
guidesymcheck> mean and sd:         0.3913604133        0.2490164758 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1176 E=    -119.624978911975     steps=  112 RMS= 0.78579E-02 Markov E=    -120.053501870231     t=       74.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1177 E=    -119.257249033760     steps=  134 RMS= 0.72229E-02 Markov E=    -120.053501870231     t=       74.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1178 E=    -119.794827721314     steps=  188 RMS= 0.67030E-02 Markov E=    -120.053501870231     t=       74.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1179 E=    -119.811446229756     steps=   69 RMS= 0.70702E-02 Markov E=    -120.053501870231     t=       74.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1180 E=    -119.881107494820     steps=   94 RMS= 0.77410E-02 Markov E=    -120.053501870231     t=       74.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1181 E=    -120.052450897554     steps=   79 RMS= 0.70241E-02 Markov E=    -120.053501870231     t=       74.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1182 E=    -119.185346817462     steps=  137 RMS= 0.52478E-02 Markov E=    -120.052450897554     t=       74.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1183 E=    -120.074120151753     steps=  130 RMS= 0.70552E-02 Markov E=    -120.052450897554     t=       74.6
guidesymopt> initial guidesym value for identity orientation=    -20.22640574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01949663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25059649     iterations=     8 aa    -0.160712        0.435286       -0.909490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78793360     iterations=     6 aa     -1.00762        0.199625E-01     1.48090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66787794     iterations=    14 aa     0.654911         1.44193       -0.694830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13215043     iterations=    16 aa     0.407373        -1.41312        -2.15689    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02420271     iterations=     9 aa     0.675615       -0.652632        0.125297E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74415074     iterations=    15 aa      1.04155        -2.06741       -0.115043    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02420271     iterations=    12 aa      1.08038        0.367485         2.00031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85318643     iterations=    12 aa      2.24492        0.484997        -1.94412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33864335     iterations=     7 aa     0.173218        0.141027        -3.04460    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17134548     iterations=     8 aa     -1.17974        0.513901        -2.19341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78316024     iterations=    14 aa    -0.157841         1.16293        -1.36691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35720102     iterations=     9 aa     0.172705        0.117211         2.23886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13215043     iterations=    16 aa     0.870121E-01    -1.62746        -2.50604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78793360     iterations=    11 aa      1.56199        -1.59485        0.277258E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85318643     iterations=    13 aa     -1.40823         1.21796         1.07681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01949663     iterations=    12 aa      1.06128       -0.551601        -2.11650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24697616     iterations=     7 aa      1.86182         2.34576       -0.116863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78316024     iterations=    18 aa      1.00870        -1.84945       -0.486451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40281102     iterations=    11 aa    -0.122593        -1.89034        0.365368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43377948     iterations=     8 aa    -0.478278        -2.33321       -0.980150E-02
guidesymopt> BEST orientation guidesym value     -21.17134548     for aa     -1.179743826        0.5139010998        -2.193409503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0741202     RMS=    0.7055187281E-02
guidesymcheck> mean and sd:         0.4100301837        0.3185143386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5433702236        1.5433702236       -3.2971498859
guidesymcheck> mean and sd:         0.4328969115        0.3621462505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9708297082        3.5141999318       -3.2971498859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1184 E=    -120.640453528184     steps=  131 RMS= 0.44861E-02 Markov E=    -120.074120151753     t=       74.7
guidesymopt> initial guidesym value for identity orientation=    -20.49237955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53226034    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97208259     iterations=    20 aa    -0.251210        0.939264        -1.05136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82185671     iterations=     9 aa     -1.18580         1.18589         1.21692    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82185671     iterations=     6 aa      1.71701        0.734655        -1.77280    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14878226     iterations=    18 aa    -0.317470E-01    -2.37837        0.931503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69583885     iterations=     7 aa      2.41926         1.07620         1.62195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38228260     iterations=    10 aa     0.279867       -0.499319        -1.33453    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14878226     iterations=    14 aa     0.819323        0.470504       -0.291394    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19765068     iterations=    16 aa     -2.21863        0.448871        0.619683    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32916745     iterations=     7 aa     -1.19079         2.24982         1.33972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44675389     iterations=    22 aa    -0.290380       -0.939950E-01   -0.576715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64585975     iterations=    10 aa     -1.22244        -1.40789       -0.187118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22127531     iterations=     9 aa     0.479038        -2.82266        0.253751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97208259     iterations=    19 aa     -1.56681        -2.21874        -1.34143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14878226     iterations=     8 aa     -1.78290        -1.29071       -0.584245E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32916745     iterations=     9 aa      2.28988       -0.834119        -1.19787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97208259     iterations=    16 aa    -0.494062        0.793428       -0.505921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38228260     iterations=     9 aa    -0.331541E-01     2.85483       -0.716875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80653535     iterations=    13 aa    -0.620618E-01    -1.80958         1.33096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73131980     iterations=     9 aa    -0.547365        -2.35111        -1.52418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14878226     iterations=     7 aa    -0.469164         1.13951         2.32260    
guidesymopt> BEST orientation guidesym value     -21.32916745     for aa     -1.190790224         2.249821890         1.339715418     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6404535     RMS=    0.4486075554E-02
guidesymcheck> mean and sd:         0.4221015303        0.3343540210 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205077103        0.3527808861 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1185 E=    -120.628175258657     steps=  112 RMS= 0.67056E-02 Markov E=    -120.640453528184     t=       74.8
guidesymopt> initial guidesym value for identity orientation=    -20.45505551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12553192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61497538     iterations=    14 aa     0.352072E-01    -1.35153       -0.219143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61497538     iterations=    17 aa      2.70210       -0.213642        -2.10716    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25246279     iterations=     9 aa    -0.817137E-01     2.34058       -0.862069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93847545     iterations=    23 aa      1.32551        -1.78103       -0.202797    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38740640     iterations=    15 aa     -1.02146         1.13446        -2.77351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93847545     iterations=    10 aa      2.21209       -0.521511        0.561989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.25246279     iterations=    21 aa     0.918469       -0.317034        0.742354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.25246279     iterations=    12 aa     0.143207        -1.01264        -1.27871    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38740640     iterations=    11 aa    -0.943417       -0.400836       -0.630114    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38740640     iterations=    11 aa     -1.04649         1.05597        -2.69975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33195513     iterations=     8 aa      1.97411         2.37082       -0.469555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59556275     iterations=     8 aa     -1.73827        0.434672        -2.32858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49812621     iterations=    17 aa    -0.156029       -0.342227         1.17952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49812621     iterations=    10 aa      1.40991        -2.78287       -0.556982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12553192     iterations=    16 aa     -2.23823       -0.413957       -0.563274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74391862     iterations=     9 aa     0.424818E-01    -1.60824        0.878508E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12553192     iterations=     9 aa     0.940404        0.201887       -0.906819    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25246279     iterations=     9 aa     0.965586       -0.211080        0.957374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74391862     iterations=     9 aa    -0.826714        -1.44107       -0.754004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68544567     iterations=     8 aa      1.63261        0.404301E-01    0.568052E-02
guidesymopt> BEST orientation guidesym value     -21.38740640     for aa     -1.021464498         1.134462798        -2.773512199     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6281753     RMS=    0.6705553809E-02
guidesymcheck> mean and sd:         0.4155462865        0.3505777945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4164046536        0.3424192394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1186 E=    -120.628947746708     steps=   97 RMS= 0.66935E-02 Markov E=    -120.628175258657     t=       74.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1187 E=    -120.236179348608     steps=  109 RMS= 0.56397E-02 Markov E=    -120.628947746708     t=       75.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1188 E=    -120.633083043895     steps=   57 RMS= 0.71052E-02 Markov E=    -120.628947746708     t=       75.0
guidesymopt> initial guidesym value for identity orientation=    -20.40006935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43732638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27626824     iterations=    11 aa     0.574918       -0.787612       -0.430127    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38928533     iterations=    10 aa      2.02533        -1.72542        -1.44427    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38928533     iterations=    13 aa      1.49635         1.53207        0.600110E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.27626824     iterations=     7 aa      1.07979        0.534577         2.10989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92582718     iterations=    20 aa     -2.14169        -1.92683        -1.43329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32231833     iterations=    12 aa     -1.89152       -0.819534        0.503607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03897819     iterations=    14 aa     -2.35230        0.173872       -0.783247    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38928533     iterations=    13 aa     -1.50973         2.17290         1.43265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76177109     iterations=    10 aa     -1.27560       -0.962533        0.157724E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27626824     iterations=    13 aa     0.378645         2.38999        -1.08334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71228545     iterations=    10 aa     -1.85061        -1.68064        -1.42945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60582910     iterations=     8 aa      1.12668        0.272438         2.70289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70822383     iterations=    19 aa      1.34584         1.05018        -1.29948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.27626824     iterations=     7 aa     0.121263        -1.04969        -1.37087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61939127     iterations=     7 aa    -0.259214        -1.30597        0.284974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63659224     iterations=    23 aa     0.966752        0.811587       -0.520528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70822383     iterations=    15 aa     -1.26554        -1.16917        -1.15533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41559797     iterations=     8 aa     0.540350       -0.469364E-02    0.480533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27626824     iterations=    19 aa     -2.25027        0.213846        0.681557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70822383     iterations=    17 aa     -1.11605        -1.26765        -1.00292    
guidesymopt> BEST orientation guidesym value     -21.38928533     for aa     -1.509727651         2.172903868         1.432648736     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6330830     RMS=    0.7105172100E-02
guidesymcheck> mean and sd:         0.4081385438        0.3338117003 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4235218149        0.3743225756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7306000261        1.7991150837       -3.0693916518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1189 E=    -120.604821241813     steps=   62 RMS= 0.79243E-02 Markov E=    -120.633083043895     t=       75.1
guidesymopt> initial guidesym value for identity orientation=    -20.44028692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10184988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41059977     iterations=     8 aa      2.29832       -0.563725        -1.08406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38318696     iterations=    15 aa     0.695699         1.13089         1.77985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74784568     iterations=    13 aa      1.10903        -1.49276        -1.42495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49633596     iterations=     7 aa     0.235183       -0.522604         2.84282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57273746     iterations=     8 aa     -1.22567         1.51348        0.228017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80136402     iterations=    18 aa      1.28553        -1.21999         1.29342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10184988     iterations=     7 aa      2.33398        -1.90795         1.43676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30113486     iterations=    11 aa     -1.28980         1.75774       -0.253833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38318696     iterations=    11 aa     -1.84116        0.929460       -0.592748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38318696     iterations=     9 aa     -1.52454         1.52906       -0.972533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74784568     iterations=     8 aa    -0.373639        -1.90854         2.03230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65826399     iterations=    12 aa     0.874110        -1.94144         1.29134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.30113486     iterations=    17 aa     -1.91549        -1.93998         1.43825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65826399     iterations=    14 aa     0.808141        -1.95307         1.25570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74784568     iterations=    10 aa     0.400004E-01    -2.12899         2.28287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63401849     iterations=     8 aa    -0.171284        -1.33100        0.394408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80136402     iterations=    11 aa     -1.69462        0.788554         1.78579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30675506     iterations=     9 aa      1.41284        0.925396         1.61807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93908900     iterations=    15 aa      2.28428       -0.299868        0.662117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74389047     iterations=    10 aa      1.68954        -1.27551        0.553066    
guidesymopt> BEST orientation guidesym value     -21.41059977     for aa      2.298321742       -0.5637252469        -1.084056804     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6048212     RMS=    0.7924312859E-02
guidesymcheck> mean and sd:         0.4041026180        0.3324866399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4211929645        0.3699184471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6840232279        1.7571404654       -3.0790727799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1190 E=    -120.050401292444     steps=   65 RMS= 0.74353E-02 Markov E=    -120.604821241813     t=       75.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1191 E=    -120.264138775089     steps=  182 RMS= 0.52213E-02 Markov E=    -120.604821241813     t=       75.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1192 E=    -119.634747145117     steps=   56 RMS= 0.71047E-02 Markov E=    -120.604821241813     t=       75.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1193 E=    -120.633371664261     steps=   79 RMS= 0.56909E-02 Markov E=    -120.604821241813     t=       75.3
guidesymopt> initial guidesym value for identity orientation=    -20.40425857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43676327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83425078     iterations=    11 aa      1.15018       -0.230737E-01    -1.78304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66181880     iterations=     8 aa     -1.21251        -1.23482        -1.22180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65283976     iterations=    10 aa      1.98418        0.451995E-02     2.24385    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96066185     iterations=    15 aa     -1.01155       -0.891148         2.66279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50876464     iterations=     8 aa      2.49988        -1.51101       -0.514270    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96066185     iterations=    14 aa    -0.638330        0.682774       -0.108122    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25759404     iterations=    18 aa     0.595311       -0.781604       -0.474934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82095841     iterations=     9 aa     0.499193        -2.40071         1.05934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68108469     iterations=    14 aa      2.03167       -0.695478E-01    0.582064    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25759404     iterations=    14 aa     0.779178       -0.581725        0.372484E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28177380     iterations=    10 aa      2.41056         1.51146       -0.467975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56420733     iterations=    11 aa     0.174367       -0.616882        -1.77298    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27823968     iterations=     9 aa     0.470908         2.17632        0.685442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74843917     iterations=    11 aa    -0.838255         1.59573        -1.73569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69535357     iterations=    10 aa    -0.215851       -0.137866E-01     1.19443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96066185     iterations=    16 aa      1.00279        -1.99639       -0.380675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35764382     iterations=    17 aa     -1.63906         1.35071       -0.863146    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27823968     iterations=    13 aa     -1.13940        0.501692        -2.10546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25759404     iterations=    12 aa      1.06811        0.169847         1.49529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96066185     iterations=    10 aa      1.97352        -1.02767        0.310713    
guidesymopt> BEST orientation guidesym value     -21.27823968     for aa     0.4709080815         2.176318616        0.6854423308     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6333717     RMS=    0.5690896171E-02
guidesymcheck> mean and sd:         0.4213620519        0.3375169005 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4522503293        0.4010663650 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7576417431        1.8386779884       -3.0748760099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1194 E=    -119.912605731359     steps=   99 RMS= 0.46340E-02 Markov E=    -120.633371664261     t=       75.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1195 E=    -119.962500149287     steps=   69 RMS= 0.62450E-02 Markov E=    -120.633371664261     t=       75.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1196 E=    -120.669263639729     steps=   83 RMS= 0.76837E-02 Markov E=    -120.633371664261     t=       75.5
guidesymopt> initial guidesym value for identity orientation=    -20.44000821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69965604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99647179     iterations=    10 aa    -0.911135        0.360836        0.739841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67147710     iterations=     7 aa     0.605444E-01    -2.32403         1.15406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62964949     iterations=    11 aa     0.710853        -1.44409        0.655488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66218506     iterations=     6 aa      1.90513       -0.770349E-01     2.22526    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34410265     iterations=    11 aa      1.92518         2.13860        -1.53238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74206398     iterations=    10 aa      1.24120        -1.77576         2.18778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44740031     iterations=     6 aa    -0.263196         2.51996        -1.68083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82138147     iterations=    10 aa     -2.44946       -0.389009E-01    0.970988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74206398     iterations=    11 aa    -0.152208        -1.70843         1.27686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48997813     iterations=    10 aa    -0.151202        0.293169         1.69353    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34410265     iterations=    24 aa     0.999014         2.40489        -1.36602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67147710     iterations=    12 aa     0.604091        0.903341        0.709852    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34410265     iterations=    10 aa    -0.696706        -1.23012        -2.62262    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34410265     iterations=    12 aa     -2.05965        -1.43774         1.26467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53982928     iterations=     8 aa      1.17435         1.44980       -0.545125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20909952     iterations=     9 aa     0.411149         2.20490        0.717030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22096600     iterations=    16 aa      1.02928         1.84983         2.08083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74206398     iterations=     8 aa     -1.62487         1.01371        -1.81243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62964949     iterations=    16 aa      2.36616        0.532896         2.38359    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34410265     iterations=     8 aa     -1.02665         1.95590       -0.547560    
guidesymopt> BEST orientation guidesym value     -21.34410265     for aa      1.925183490         2.138600445        -1.532382327     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6692636     RMS=    0.7683656314E-02
guidesymcheck> mean and sd:         0.4049280197        0.3504457978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0201668621        2.0201668621       -3.3347060976
guidesymcheck> mean and sd:         0.4088726716        0.3551729255 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5964711710        1.6991401442       -3.5152985534
      17        1.7199591849        2.6513883726       -3.1113252840
guidesymcheck> suggest replacing atom       17 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1197 E=     -119.7749812684 steps=   55 RMS= 0.67260E-02                               t=       75.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1198 E=     -120.2423970697 steps=   99 RMS= 0.60745E-02                               t=       75.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1199 E=    -120.779034614018     steps=   98 RMS= 0.43249E-02 Markov E=    -120.669263639729     t=       75.7
guidesymopt> initial guidesym value for identity orientation=    -20.23963582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84463538    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32025101     iterations=     8 aa     -1.58584        -1.44183        0.971364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48362789     iterations=     9 aa      1.66367        0.503757        -2.01775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97827532     iterations=    12 aa     -1.17769       -0.201251         1.76371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68627573     iterations=    11 aa     -2.17857        -1.47911       -0.517829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84463538     iterations=    12 aa     -1.82388         2.08151         1.20564    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54282332     iterations=     7 aa     -1.96832       -0.359651        -2.04420    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20856719     iterations=    10 aa     -1.53925         1.64749       -0.222280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08015232     iterations=    13 aa    -0.980608       -0.363565       -0.730415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79441780     iterations=    22 aa     -1.67517        -1.35484       -0.290941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20781329     iterations=     7 aa     0.849513E-01     1.39688        -2.66098    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20856719     iterations=    12 aa     -1.55909         1.62719       -0.208806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97827532     iterations=    14 aa    -0.826118        0.615789        0.312382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97827532     iterations=     9 aa      1.78332        -1.16195        0.278645    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20856719     iterations=    17 aa    -0.393062        -1.11626        -2.36928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56523693     iterations=    14 aa    -0.836087        -1.54626         1.60815    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20856719     iterations=    11 aa    -0.852580         2.15877       -0.613287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08015232     iterations=    19 aa      1.54513         1.45386       -0.167923E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84463538     iterations=    12 aa    -0.936183        0.978704        -3.05442    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20856719     iterations=    13 aa    -0.731643        -1.11780        -2.77694    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20856719     iterations=    12 aa    -0.168959        -1.08382        -2.04601    
guidesymopt> BEST orientation guidesym value     -21.20856719     for aa    -0.7316425851        -1.117798566        -2.776944480     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7790346     RMS=    0.4324928586E-02
guidesymcheck> mean and sd:         0.4166209574        0.4228506075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.9065057693        2.9065057693       -2.8303678701
guidesymcheck> mean and sd:         0.4328881615        0.4535782364 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.8441290332        2.9603522488       -2.9327973557
       4        2.3985414256        3.2689083675       -3.8303093281
guidesymcheck> suggest replacing atom        4 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1200 E=     -119.9330947585 steps=   71 RMS= 0.76984E-02                               t=       75.8
guidesymcheck> suggest replacing atom       25 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1201 E=     -120.7639903994 steps=   43 RMS= 0.69663E-02                               t=       75.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1202 E=    -120.661660069853     steps=  115 RMS= 0.79447E-02 Markov E=    -120.779034614018     t=       75.8
guidesymopt> initial guidesym value for identity orientation=    -20.54193299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62603086    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71912466     iterations=    22 aa      2.09442        -1.99691        0.665551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71912466     iterations=    26 aa     0.710296       -0.428048        -3.32793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63921202     iterations=    11 aa      2.38791        0.298007        0.937701    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14304309     iterations=    26 aa    -0.530335         2.26768       -0.743645    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60712307     iterations=     8 aa     0.371989E-01     1.75102       -0.165286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62603086     iterations=     5 aa    -0.150874E-02    0.684929E-01   -0.100197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00918379     iterations=    16 aa     -2.27752       -0.322557       -0.847413    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14304309     iterations=    15 aa    -0.975514        -1.09802        -2.94305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60712307     iterations=     9 aa      1.69319       -0.420503         1.96980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15910297     iterations=     6 aa    -0.944967        0.697660         1.69190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63921202     iterations=    10 aa      2.32949       -0.154609        0.757174    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14304309     iterations=     9 aa     -2.33142       -0.207210        0.778573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71912466     iterations=    14 aa     -2.24453         2.35512       -0.733600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75251305     iterations=     9 aa     -1.87620        -1.07425       -0.167938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62603086     iterations=    21 aa      1.99180         2.49305        0.742044E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14304309     iterations=    10 aa      1.07550         2.41906        -1.28336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63209540     iterations=    16 aa      2.98884       -0.209300        0.431773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93886259     iterations=     8 aa    -0.901670       -0.472380       -0.391955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00918379     iterations=    13 aa      1.13910        -1.03197        -2.88442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52876029     iterations=    16 aa     -1.07421         1.38523        -1.39741    
guidesymopt> BEST orientation guidesym value     -21.14304309     for aa    -0.5303350513         2.267678119       -0.7436452180     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6616601     RMS=    0.7944703315E-02
guidesymcheck> mean and sd:         0.4153506212        0.3378217627 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.4992914634        1.4992914634       -3.1124334202
       4        1.7771776935        1.7771776935       -3.7784723706
guidesymcheck> suggest replacing atom        4 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1203 E=     -119.7372556374 steps=   44 RMS= 0.49235E-02                               t=       75.9
guidesymcheck> suggest replacing atom       38 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1204 E=     -119.9642254103 steps=   68 RMS= 0.69911E-02                               t=       75.9
guidesymcheck> mean and sd:         0.4180769999        0.3469898061 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.4886352611        2.6402852579       -3.4889062314
       7        1.7648280506        2.3569087276       -3.4702196720
guidesymcheck> suggest replacing atom        7 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1205 E=     -119.9136521808 steps=   69 RMS= 0.72104E-02                               t=       76.0
guidesymcheck> suggest replacing atom       36 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1206 E=     -120.2678637791 steps=   52 RMS= 0.49492E-02                               t=       76.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1207 E=    -119.189631604258     steps=  100 RMS= 0.60583E-02 Markov E=    -120.661660069853     t=       76.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1208 E=    -120.605476660977     steps=   90 RMS= 0.71018E-02 Markov E=    -120.661660069853     t=       76.1
guidesymopt> initial guidesym value for identity orientation=    -20.60869475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78049546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71556509     iterations=     7 aa     0.997229        -2.02299       -0.399939    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24076125     iterations=    13 aa    -0.402760         2.29871       -0.817759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65429428     iterations=    17 aa      1.20325        -1.63337       -0.493246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62550735     iterations=     8 aa      1.48793        -2.43749        0.112607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52369102     iterations=    14 aa     -1.33676        -1.12498        -1.14201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67913851     iterations=     8 aa     0.129817E-01    0.814298E-01   -0.589982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60476548     iterations=    11 aa    -0.709531         1.61788        0.476902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81955037     iterations=     9 aa     -1.02827        0.536374        0.509486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05507434     iterations=    21 aa      1.25281         1.74543        0.305887    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24076125     iterations=    10 aa     0.321426       -0.943342        -1.11658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05507434     iterations=     8 aa     0.214398        -1.18833         1.91076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62550735     iterations=    18 aa     0.272042        0.243997        -2.21753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05507434     iterations=    13 aa     -1.00466       -0.262265       -0.787671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78049546     iterations=    15 aa     -1.02139        -2.45381        0.852915E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24076125     iterations=    20 aa     -2.24900        0.254274        0.575569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05507434     iterations=    14 aa    -0.304549         2.35658         1.11192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52510129     iterations=    12 aa      2.82291        0.308267E-01    0.458199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78049546     iterations=    12 aa      1.41139        -2.42016        0.556256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05507434     iterations=    18 aa     -1.09316        0.720647        -2.26601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05507434     iterations=    14 aa    -0.858636         1.40659        -2.95708    
guidesymopt> BEST orientation guidesym value     -21.24076125     for aa    -0.4027603560         2.298708564       -0.8177587525     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6054767     RMS=    0.7101833083E-02
guidesymcheck> mean and sd:         0.4133580601        0.3412678685 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5313248086        1.5313248086       -3.0100673407
       4        1.5383973971        1.5383973971       -3.8028588843
guidesymcheck> suggest replacing atom        4 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1209 E=     -119.6589187136 steps=   52 RMS= 0.71226E-02                               t=       76.2
guidesymcheck> suggest replacing atom       38 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1210 E=     -119.8630060493 steps=   68 RMS= 0.58564E-02                               t=       76.2
guidesymcheck> mean and sd:         0.4229256350        0.3786362767 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.7027541717        2.9624066368       -2.8658819185
       7        1.8651633894        2.4691794826       -3.6469054302
guidesymcheck> suggest replacing atom        7 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1211 E=     -119.6738627719 steps=   88 RMS= 0.78291E-02                               t=       76.3
guidesymcheck> suggest replacing atom       36 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1212 E=     -120.1674974170 steps=   60 RMS= 0.76293E-02                               t=       76.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1213 E=    -120.267934519100     steps=  115 RMS= 0.57654E-02 Markov E=    -120.605476660977     t=       76.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1214 E=    -119.313260152577     steps=   97 RMS= 0.71748E-02 Markov E=    -120.605476660977     t=       76.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1215 E=    -120.525547616783     steps=   77 RMS= 0.73132E-02 Markov E=    -120.605476660977     t=       76.5
guidesymopt> initial guidesym value for identity orientation=    -20.65238673    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87192010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79827859     iterations=    11 aa    -0.749349         1.73013        -1.78854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82610942     iterations=     8 aa    -0.669430        -2.19373        -1.33100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55519322     iterations=     6 aa     -1.03548        0.204029         1.58535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79827859     iterations=    19 aa    -0.253513        -2.37390        -2.31328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55669523     iterations=    15 aa    -0.288479         1.06392       -0.138266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69932736     iterations=    11 aa     -1.04159        -2.45135        -1.19417    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38903797     iterations=    20 aa     -2.21166        0.362076        0.504370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09310727     iterations=    15 aa     -1.05798       -0.178230       -0.942008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46726372     iterations=    10 aa      2.24765        0.220259        0.156523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87192010     iterations=    12 aa    -0.198867        0.216665        0.802015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09310727     iterations=    29 aa     0.935326         1.94305        0.514725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61017888     iterations=    15 aa      2.43352        0.169991        -2.05023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69932736     iterations=    10 aa      2.38035        0.662541        0.927431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09310727     iterations=    10 aa     0.913928         1.95580        0.527964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34886668     iterations=     6 aa     0.540606       -0.221103E-01   -0.662110E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79827859     iterations=     8 aa      1.46781       -0.749590       -0.767505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79827859     iterations=    13 aa     -1.13196         1.29926        -1.35739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09310727     iterations=    12 aa      1.48638         1.50504        0.125882    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38903797     iterations=    13 aa    -0.474540        -1.17865        -2.41144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09310727     iterations=    34 aa      2.25105       -0.512690        -1.03021    
guidesymopt> BEST orientation guidesym value     -21.38903797     for aa    -0.4745404239        -1.178649595        -2.411438809     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5255476     RMS=    0.7313211259E-02
guidesymcheck> mean and sd:         0.4182248482        0.3984432351 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.8316680435        1.8316680435       -3.6164296021
      36        2.2952973946        2.2952973946       -2.7861307439
guidesymcheck> suggest replacing atom       36 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1216 E=     -120.1873184581 steps=   62 RMS= 0.72541E-02                               t=       76.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1217 E=     -119.4092933657 steps=  109 RMS= 0.67428E-02                               t=       76.6
guidesymcheck> mean and sd:         0.4356857742        0.4121168439 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.7619737350        2.3597379393       -3.7796945291
      32        1.9830207365        2.3057351780       -3.6414546664
guidesymcheck> suggest replacing atom       32 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1218 E=     -119.8134839609 steps=   53 RMS= 0.52203E-02                               t=       76.6
guidesymcheck> suggest replacing atom        4 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1219 E=     -120.6516769588 steps=  145 RMS= 0.70906E-02                               t=       76.7
guidesymcheck> new minimum improves the energy from     -120.5255476     to     -120.6516770    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1220 E=    -120.084232030401     steps=   79 RMS= 0.68529E-02 Markov E=    -120.651676958838     t=       76.8
guidesymopt> initial guidesym value for identity orientation=    -20.51696197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53792274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54108040     iterations=    13 aa     -1.86975        0.751988         1.55429    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11390511     iterations=    14 aa      1.87542        0.991490       -0.237153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30266357     iterations=    18 aa     0.474702        -1.45189        -1.77251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54757192     iterations=    11 aa    -0.836244E-01    -2.21248         2.17402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54108040     iterations=     9 aa     0.432321        -1.36787        0.366026    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11390511     iterations=    11 aa     0.691328        -1.23276         2.46173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54757192     iterations=    14 aa      1.25985        -1.08376        -1.09014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72499900     iterations=    14 aa     0.383735        0.376020       -0.781292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03509172     iterations=     9 aa     0.423742        0.866902        0.312254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78390881     iterations=    13 aa      2.39709        0.601030         1.12414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03509172     iterations=     7 aa     0.557194        0.782502        0.972655E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79013482     iterations=     8 aa    -0.241429         1.05212       -0.985251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53792274     iterations=    21 aa     -2.85464         1.22884       -0.108763E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79013482     iterations=    12 aa    -0.779726        0.676353        0.158660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03509172     iterations=    13 aa     0.516705        -2.28917        0.915362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30266357     iterations=    11 aa      1.29721        0.654712E-02    0.341179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54757192     iterations=    19 aa      1.42933        0.725751        0.753671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03509172     iterations=    11 aa    -0.823212        -2.03361        0.271048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43577847     iterations=    14 aa      1.05894       -0.330917       -0.415299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32321500     iterations=    13 aa      1.39852        0.276296       -0.439938    
guidesymopt> BEST orientation guidesym value     -21.11390511     for aa     0.6913280483        -1.232757453         2.461729356     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6516770     RMS=    0.6852889007E-02
guidesymcheck> mean and sd:         0.4314922878        0.3742392744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7307393528        1.7307393528       -3.6588296069
guidesymcheck> mean and sd:         0.4309354871        0.4028926692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.4210368497        3.9445140091       -3.3112949599
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1221 E=    -119.535669544028     steps=  123 RMS= 0.68790E-02 Markov E=    -120.651676958838     t=       76.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1222 E=    -119.459458533615     steps=   97 RMS= 0.74184E-02 Markov E=    -120.651676958838     t=       76.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1223 E=    -120.661873436873     steps=   51 RMS= 0.62188E-02 Markov E=    -120.651676958838     t=       77.0
guidesymopt> initial guidesym value for identity orientation=    -20.45756190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52009784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49032334     iterations=     8 aa     -1.29577        -1.35112        -2.17123    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55524389     iterations=    10 aa     -2.33272       -0.262972         2.08136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26933588     iterations=    13 aa     0.659843       -0.672228       -0.164119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14545114     iterations=    10 aa     0.962352         1.91370        0.491861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58102266     iterations=    13 aa     -1.00731         1.51960        -1.49538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47133914     iterations=    12 aa     -1.45629        -2.47117       -0.493352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21169533     iterations=    15 aa    -0.535959        0.830233        -1.50799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52009784     iterations=    15 aa     0.658883E-01    0.288211E-01     2.73612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52009784     iterations=    16 aa     0.501696E-01   -0.207966E-01     1.12605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58102266     iterations=    14 aa     0.415107        -1.97643        -2.02226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40209846     iterations=    13 aa     -1.10881         1.39475         1.45061    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26933588     iterations=    10 aa      1.34629         2.30182        -1.33476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55524389     iterations=     9 aa     -1.32215        -1.04303        -1.61682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14545114     iterations=    10 aa     0.713736E-01    -1.19168         1.68491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40209846     iterations=    11 aa     -1.77565       -0.435986        -1.58673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58102266     iterations=    23 aa     -1.55081        0.428026       -0.431050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51173343     iterations=     9 aa    -0.911154        0.684868         1.05475    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26933588     iterations=     7 aa     0.818099         2.40118        -1.19897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34579988     iterations=     7 aa     -2.59041        0.252176        0.833957E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39006640     iterations=     7 aa     0.986945       -0.637582         2.07082    
guidesymopt> BEST orientation guidesym value     -21.26933588     for aa      1.346288801         2.301822572        -1.334764952     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6618734     RMS=    0.6218816562E-02
guidesymcheck> mean and sd:         0.4069203807        0.3154922371 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4272669158        0.3876916157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.2791593712        2.8156625712       -3.1580145643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1224 E=    -120.174319287886     steps=  105 RMS= 0.47256E-02 Markov E=    -120.661873436873     t=       77.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1225 E=    -119.490482590333     steps=   87 RMS= 0.63477E-02 Markov E=    -120.661873436873     t=       77.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1226 E=    -119.244757197041     steps=  107 RMS= 0.77830E-02 Markov E=    -120.661873436873     t=       77.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1227 E=    -120.661715004090     steps=   64 RMS= 0.55844E-02 Markov E=    -120.661873436873     t=       77.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1228 E=    -120.653885336644     steps=   82 RMS= 0.66830E-02 Markov E=    -120.661715004090     t=       77.3
guidesymopt> initial guidesym value for identity orientation=    -20.47379131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49388627    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80321429     iterations=    17 aa      2.10126       -0.794560        0.542507    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80533609     iterations=    16 aa    -0.971719        0.408797        0.758555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55798603     iterations=    13 aa     0.285625        -2.37265         2.30484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43873688     iterations=    12 aa      2.73325        -1.57757        0.459760    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15312389     iterations=    10 aa      2.24641       -0.463375        -1.02414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80321429     iterations=    12 aa     0.732547E-01     1.04582        -1.44921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80321429     iterations=     6 aa     0.996790        0.974086        -2.70827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72044684     iterations=     8 aa    -0.255706E-01    0.547137        0.825691    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15312389     iterations=    12 aa      2.17730        0.203753       -0.705708    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15312389     iterations=     9 aa      2.22474       -0.678744E-01   -0.842409    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26744814     iterations=    10 aa     0.309106       -0.933715        -1.01486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45955241     iterations=     8 aa     -2.98011       -0.272298        0.419641E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46703717     iterations=     7 aa    -0.360029        0.267137         1.04904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35909902     iterations=    10 aa      1.82964       -0.919538         2.02671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55798603     iterations=    10 aa      1.07367        -1.34701        -1.37582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58755541     iterations=    10 aa      2.00996        0.780495E-01     2.29288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15312389     iterations=    16 aa     0.752211E-01    -1.19140         1.68756    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26744814     iterations=    12 aa     -2.24069        0.363532        0.591461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80533609     iterations=    10 aa    -0.179365         1.06811        -1.06773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89829966     iterations=    11 aa     0.992966        -1.60157        -2.94277    
guidesymopt> BEST orientation guidesym value     -21.26744814     for aa     -2.240692303        0.3635318962        0.5914608206     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6538853     RMS=    0.6682992277E-02
guidesymcheck> mean and sd:         0.4010068111        0.3114090264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6055535115        1.6055535115       -3.2016204164
guidesymcheck> mean and sd:         0.4265597200        0.3928007522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.4356685340        2.9094610011       -3.0264019553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1229 E=    -119.698837487868     steps=   89 RMS= 0.76168E-02 Markov E=    -120.653885336644     t=       77.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1230 E=    -119.493003760050     steps=   90 RMS= 0.79112E-02 Markov E=    -120.653885336644     t=       77.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1231 E=    -119.052648922720     steps=   82 RMS= 0.56183E-02 Markov E=    -120.653885336644     t=       77.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1232 E=    -120.416478618658     steps=   84 RMS= 0.63785E-02 Markov E=    -120.653885336644     t=       77.5
guidesymopt> initial guidesym value for identity orientation=    -20.60604083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86635909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55698434     iterations=    15 aa     0.690789E-01    -1.55126        0.150091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53580028     iterations=    12 aa     0.477777        -2.95880       -0.901985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64160514     iterations=    11 aa      1.39285        0.828197        0.804086    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95559305     iterations=    10 aa    -0.265671         1.31723         1.71191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49983087     iterations=     9 aa     -1.28161        -1.38843        -2.15668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49983087     iterations=     5 aa     0.662690        -1.26472       -0.266065    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98061700     iterations=    13 aa     -2.15640         1.35104        -1.31258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86635909     iterations=    12 aa     0.574131        -2.15991       -0.521739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51439435     iterations=     8 aa     0.621190        -1.14715        -1.82609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51439435     iterations=     8 aa    -0.998139        -2.15988         1.35030    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11983662     iterations=    11 aa     0.930877E-01    -1.20239         1.71788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94971854     iterations=    17 aa      1.96818       -0.518791        0.594682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64160514     iterations=    17 aa      1.51682       -0.455769       -0.492917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93563469     iterations=    16 aa     -1.53136        -1.25093       -0.329190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42567024     iterations=     9 aa      1.99969        -1.15656       -0.535052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95559305     iterations=    18 aa     -1.67626        -1.08131       -0.276413    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14990747     iterations=     8 aa     0.460991        0.849145        0.197849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86635909     iterations=    10 aa    -0.772823        0.573741        0.378204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56968524     iterations=    12 aa    -0.920486         1.46911        0.623524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94971854     iterations=     9 aa    -0.823565        0.812491       -0.100424    
guidesymopt> BEST orientation guidesym value     -21.14990747     for aa     0.4609908092        0.8491453370        0.1978488942     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4164786     RMS=    0.6378467518E-02
guidesymcheck> mean and sd:         0.4797035402        0.3901519266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8217350974        1.8217350974       -3.4658050764
guidesymcheck> mean and sd:         0.4650629241        0.3628124588 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1233 E=    -120.593569916666     steps=   65 RMS= 0.79645E-02 Markov E=    -120.416478618658     t=       77.6
guidesymopt> initial guidesym value for identity orientation=    -20.50736547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92418028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76227185     iterations=     8 aa    -0.890969E-01    -1.20171         1.96823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65453373     iterations=    10 aa     -1.57443        0.442441       -0.556730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66693809     iterations=     8 aa    -0.365092        0.468871         2.22879    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07296848     iterations=    11 aa     0.687968        -1.26464         2.47025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92418028     iterations=     7 aa    -0.752249        0.531343        0.449819E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65453373     iterations=    13 aa     -1.04587        -1.43375         1.29032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85236752     iterations=     9 aa      2.13259       -0.147858        0.766808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47246752     iterations=     9 aa    -0.234411         1.35809        0.294177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53125311     iterations=     8 aa     0.571087        -1.30778       -0.367052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55571278     iterations=     5 aa     0.578354E-01    0.303167E-02     1.97504    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.45328321     iterations=    11 aa     -2.26751        0.880912E-01    0.692964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61166307     iterations=    12 aa     -1.23686        -1.14623        -1.43050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60634845     iterations=    11 aa    -0.654020        0.579063        -1.98864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59061271     iterations=    16 aa    -0.310977        -1.75531        -2.82983    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45328321     iterations=    13 aa    -0.725006E-01    -1.11631        -1.77053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61166307     iterations=    10 aa     -1.54343       -0.915060        -1.73667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41422153     iterations=    10 aa     0.359210         2.94894        0.718861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47246752     iterations=     9 aa     -1.09550         1.04193         1.34415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65453373     iterations=     9 aa     -1.60537       -0.769539E-01   -0.602174E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45328321     iterations=     9 aa     -2.16527        0.502914        0.489651    
guidesymopt> BEST orientation guidesym value     -21.45328321     for aa     -2.267513931        0.8809123787E-01    0.6929644858     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5935699     RMS=    0.7964480672E-02
guidesymcheck> mean and sd:         0.3898533852        0.3328763786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5630122869        1.5630122869       -3.7193148075
guidesymcheck> mean and sd:         0.3899514145        0.3712752485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.3736787547        2.6275347135       -3.5042590549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1234 E=    -119.690114924596     steps=  106 RMS= 0.59603E-02 Markov E=    -120.593569916666     t=       77.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1235 E=    -119.584505380398     steps=   86 RMS= 0.79212E-02 Markov E=    -120.593569916666     t=       77.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1236 E=    -120.241407260385     steps=  169 RMS= 0.79703E-02 Markov E=    -120.593569916666     t=       77.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1237 E=    -119.903646057450     steps=  194 RMS= 0.62179E-02 Markov E=    -120.593569916666     t=       77.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1238 E=    -119.666392896091     steps=   81 RMS= 0.65894E-02 Markov E=    -120.593569916666     t=       77.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1239 E=    -119.894548298381     steps=  103 RMS= 0.52138E-02 Markov E=    -120.593569916666     t=       78.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1240 E=    -119.716357160249     steps=  112 RMS= 0.63632E-02 Markov E=    -120.593569916666     t=       78.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1241 E=    -120.463405410927     steps=   55 RMS= 0.63747E-02 Markov E=    -120.593569916666     t=       78.1
guidesymopt> initial guidesym value for identity orientation=    -20.60820772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91412007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45291141     iterations=     7 aa      2.47343         1.59190        0.196380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47868319     iterations=     8 aa      1.50936        0.673618        -1.83635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38694585     iterations=    12 aa    -0.578820        -1.07538         2.24088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84745992     iterations=     8 aa    -0.892624        0.558269        0.494690    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54466128     iterations=    12 aa     0.184795E-01     2.38107       -0.977638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44192702     iterations=    11 aa      2.29641         1.64939        0.351287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59736373     iterations=     7 aa      1.48288        -2.34824        0.359559E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53380330     iterations=    13 aa      1.05884         1.04388        -1.93831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04209680     iterations=    11 aa      2.21660       -0.987393        -1.19151    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.54466128     iterations=    19 aa     0.402369       -0.906946       -0.903073    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.54466128     iterations=    17 aa     0.937242         1.01162         2.65446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64661513     iterations=    14 aa     0.315568E-01   -0.251569E-01    0.391186E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84745992     iterations=    15 aa      2.25283       -0.576850E-01    0.931816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44192702     iterations=    10 aa    -0.165014       -0.492646         2.60121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17680159     iterations=    15 aa    -0.161528         1.02473         1.39596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17680159     iterations=    13 aa      2.38544        -1.51713         1.44645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84745992     iterations=    12 aa     -1.68875        -2.00142        -1.48797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54975005     iterations=     8 aa      1.04537       -0.449302       -0.621640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04209680     iterations=    17 aa      1.63273         1.37680        0.196275E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66406866     iterations=    19 aa     -2.47214        -1.04765       -0.574885    
guidesymopt> BEST orientation guidesym value     -21.54466128     for aa     0.9372416403         1.011617014         2.654462327     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4634054     RMS=    0.6374743975E-02
guidesymcheck> mean and sd:         0.3728963860        0.3536316379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.2537465236        2.2537465236       -3.4370879480
guidesymcheck> mean and sd:         0.3618738238        0.3052727127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4864708902        1.9213679766       -3.6932163508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1242 E=    -120.462642287785     steps=   55 RMS= 0.63561E-02 Markov E=    -120.463405410927     t=       78.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1243 E=    -119.827377271115     steps=   83 RMS= 0.76736E-02 Markov E=    -120.462642287785     t=       78.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1244 E=    -120.467970846070     steps=   68 RMS= 0.49696E-02 Markov E=    -120.462642287785     t=       78.2
guidesymopt> initial guidesym value for identity orientation=    -20.63195250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55603726    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55603726     iterations=    11 aa     -1.96470        0.958907        0.256643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02141690     iterations=    12 aa     0.901461        0.690181       -0.135369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64145071     iterations=    15 aa     0.118798E-01   -0.247031E-01     1.33479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02141690     iterations=    12 aa    -0.945271        -1.80444        0.455635    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64145071     iterations=    13 aa    -0.686294E-02   -0.244899E-01   -0.108092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73405536     iterations=     9 aa      2.40671        0.300235        0.825107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02141690     iterations=     5 aa      1.04034        0.487816       -0.517530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70044044     iterations=     6 aa      1.77666       -0.160993         2.15445    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.55603726     iterations=    12 aa     0.942667       -0.296872        0.688627    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.55603726     iterations=    12 aa    -0.201872        -1.14301        -1.93524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62118665     iterations=    13 aa      2.41007       -0.477146       -0.461491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58672675     iterations=    10 aa    -0.369736        -2.17925        -1.16738    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55603726     iterations=    11 aa     0.720250       -0.645612       -0.943521E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34099807     iterations=     8 aa      1.20770        -2.15696        -1.08699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13793916     iterations=    27 aa     -1.14988        0.386601        -1.87992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42384357     iterations=     7 aa      1.17780       -0.672239        0.611449    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70936058     iterations=    13 aa      1.68559       -0.949340         1.71100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13793916     iterations=    12 aa    -0.115528        -1.10551         1.34781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61704512     iterations=    10 aa      1.66652        -2.28033        0.473829E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73405536     iterations=    12 aa    -0.976376       -0.341342         1.91922    
guidesymopt> BEST orientation guidesym value     -21.55603726     for aa     -1.964703426        0.9589065820        0.2566429722     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4679708     RMS=    0.4969646455E-02
guidesymcheck> mean and sd:         0.3797934848        0.3571097273 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.1413368937        2.1413368937       -3.5495632413
guidesymcheck> mean and sd:         0.3756781020        0.3290886814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7846892556        2.9148756333       -3.3568205569
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1245 E=    -119.855395370980     steps=  111 RMS= 0.66081E-02 Markov E=    -120.467970846070     t=       78.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1246 E=    -120.467788948611     steps=   70 RMS= 0.62146E-02 Markov E=    -120.467970846070     t=       78.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1247 E=    -119.512988073789     steps=  104 RMS= 0.63999E-02 Markov E=    -120.467788948611     t=       78.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1248 E=    -119.620494444388     steps=   68 RMS= 0.63916E-02 Markov E=    -120.467788948611     t=       78.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1249 E=    -119.936637826562     steps=   76 RMS= 0.78242E-02 Markov E=    -120.467788948611     t=       78.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1250 E=    -119.585996169339     steps=  101 RMS= 0.69551E-02 Markov E=    -120.467788948611     t=       78.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1251 E=    -119.296757538403     steps=  173 RMS= 0.68483E-02 Markov E=    -120.467788948611     t=       78.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1252 E=    -118.679979944933     steps=  118 RMS= 0.44075E-02 Markov E=    -120.467788948611     t=       78.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1253 E=    -120.396241724265     steps=  112 RMS= 0.69355E-02 Markov E=    -120.467788948611     t=       78.8
guidesymopt> initial guidesym value for identity orientation=    -20.68630573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56484662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69638846     iterations=     7 aa     0.369721E-01    0.118153E-01   -0.245894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63867237     iterations=    10 aa      1.65762        -2.32991       -0.800192E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95005849     iterations=     9 aa     0.521663E-01    -2.41663       -0.835119    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56484662     iterations=    19 aa     0.960197       -0.276641        0.710399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12168368     iterations=    18 aa     -1.77301        -1.26902       -0.291743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13532350     iterations=    11 aa    -0.591809         1.31039         2.19900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13532350     iterations=    12 aa      1.24674       -0.219316        -1.59306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08209001     iterations=    11 aa     -1.07265        0.864643        -2.52192    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12168368     iterations=    11 aa     0.358305        -2.30561        0.929540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71797160     iterations=    12 aa    -0.741257        -1.23727        -1.16986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13532350     iterations=    14 aa     0.609855E-01     1.22765         1.40326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53323810     iterations=    13 aa     -1.62967         1.74625        0.428342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95005849     iterations=     7 aa      2.26506       -0.501689        0.526828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12168368     iterations=    11 aa    -0.908419        -1.98346        0.303565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36687063     iterations=    11 aa     0.587587       -0.817696         1.42383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95005849     iterations=    11 aa      2.30263       -0.376864        0.582472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13532350     iterations=    16 aa    -0.379356         1.30653         1.96762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69362656     iterations=    11 aa     0.440019        -2.71268        0.376942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69638846     iterations=     9 aa     0.405194E-01   -0.123784E-01    -1.45734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69638846     iterations=     7 aa     0.381623E-01   -0.273015E-01    -2.10623    
guidesymopt> BEST orientation guidesym value     -21.56484662     for aa     0.9601968301       -0.2766412711        0.7103985999     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3962417     RMS=    0.6935515281E-02
guidesymcheck> mean and sd:         0.3763469544        0.3192037991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5743165066        1.5743165066       -3.2365248557
guidesymcheck> mean and sd:         0.3828212028        0.3367800827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6351832764        2.8685797765       -3.5709255622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1254 E=    -120.224960493358     steps=   94 RMS= 0.75610E-02 Markov E=    -120.396241724265     t=       78.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1255 E=    -119.362710806825     steps=  124 RMS= 0.71883E-02 Markov E=    -120.396241724265     t=       79.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1256 E=    -120.395884595670     steps=   80 RMS= 0.77216E-02 Markov E=    -120.396241724265     t=       79.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1257 E=    -119.924543832239     steps=   88 RMS= 0.76576E-02 Markov E=    -120.395884595670     t=       79.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1258 E=    -120.132581291967     steps=   98 RMS= 0.63055E-02 Markov E=    -120.395884595670     t=       79.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1259 E=    -119.670884769377     steps=   97 RMS= 0.70102E-02 Markov E=    -120.395884595670     t=       79.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1260 E=    -120.396808709061     steps=   72 RMS= 0.60376E-02 Markov E=    -120.395884595670     t=       79.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1261 E=    -120.467917482299     steps=  105 RMS= 0.63849E-02 Markov E=    -120.396808709061     t=       79.3
guidesymopt> initial guidesym value for identity orientation=    -20.57110223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43688245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02078576     iterations=    12 aa      1.18737        0.126437        -1.09191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66632433     iterations=    11 aa     0.148482         2.16974         2.14351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56950014     iterations=     8 aa      1.48957         1.93983        -1.31644    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43688245     iterations=    23 aa     0.946840       -0.312301        0.640185    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43688245     iterations=    16 aa      1.04818       -0.541212E-02     1.21089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64307210     iterations=    12 aa      1.34111        -1.16157         1.44404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51477816     iterations=     9 aa    -0.140039         1.20674       -0.365538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67123465     iterations=    23 aa    -0.154217E-01    0.621122        0.582730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02078576     iterations=     9 aa     0.615026        0.960009        0.497457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92714777     iterations=    17 aa      2.16690        0.495864       -0.613734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67994901     iterations=     9 aa     -1.14036        -2.18810        -1.40082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97706535     iterations=    17 aa     0.776351        0.584306       -0.147723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56950014     iterations=    27 aa     0.482004E-01    -1.08781       -0.906151    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.43688245     iterations=    17 aa     0.909486       -0.388351        0.484525    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43688245     iterations=    13 aa     -1.26506         1.77752       -0.326344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69480354     iterations=     7 aa      1.98554       -0.541476         2.58785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89927677     iterations=     6 aa     0.620573         1.03519        -2.54012    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43688245     iterations=    10 aa     -1.82940         1.15915        0.118088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20605636     iterations=    13 aa      1.83634        0.229908         1.80072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92714777     iterations=    18 aa    -0.534056       -0.838663        0.437839    
guidesymopt> BEST orientation guidesym value     -21.43688245     for aa     0.9094856599       -0.3883505345        0.4845254317     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4679175     RMS=    0.6384940259E-02
guidesymcheck> mean and sd:         0.3993376876        0.3458662139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7750057890        1.7750057890       -3.3539804916
guidesymcheck> mean and sd:         0.4100937394        0.3604104070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7401713503        2.9040476768       -3.5458532047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1262 E=    -120.223493760924     steps=   82 RMS= 0.54026E-02 Markov E=    -120.467917482299     t=       79.4
guidesymopt> initial guidesym value for identity orientation=    -20.29063174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39970547    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46692134     iterations=    10 aa     0.537145        -1.50318        0.682970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55070144     iterations=    13 aa    -0.744892        -1.53326        -2.33636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69887572     iterations=     9 aa     0.738573         2.06926        0.498852    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39970547     iterations=    18 aa      1.20509         2.32875        -1.38102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72718663     iterations=     9 aa     0.815443        -1.11763        0.771387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28461834     iterations=     8 aa     0.193746       -0.277771        -1.58328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02983940     iterations=     8 aa     -2.50889       -0.349460        -1.64255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90484341     iterations=    16 aa      1.03544        0.177155        -1.41874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47283030     iterations=    11 aa      1.03685        -2.54898        0.475752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79174754     iterations=     9 aa    -0.786664E-01    0.921852        -1.37034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46692134     iterations=    13 aa     0.568581         1.49800       -0.422503    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39970547     iterations=    12 aa      2.67354         1.59491        -1.55883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47451280     iterations=    15 aa      1.03766         1.50973         1.48504    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39970547     iterations=    11 aa     -2.27665       -0.639175         1.02444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79003421     iterations=    12 aa     0.121119E-01     2.08907       -0.913368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69887572     iterations=    12 aa    -0.297807       -0.980213        0.884212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14991269     iterations=     8 aa    -0.611902E-01   -0.988739        0.254561E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79174754     iterations=    10 aa     -1.70823        -2.21102        -1.25648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72718663     iterations=     7 aa     0.644837         1.74852       -0.741647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14991269     iterations=     8 aa     -1.34888         1.82385        0.801104    
guidesymopt> BEST orientation guidesym value     -21.39970547     for aa      2.673544502         1.594914326        -1.558826623     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2234938     RMS=    0.5402620937E-02
guidesymcheck> mean and sd:         0.3883679601        0.3392047537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5028621560        1.5028621560       -3.5916036848
guidesymcheck> mean and sd:         0.4002760725        0.3565766744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6916534130        2.9570682373       -3.5548642527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1263 E=    -119.467387413572     steps=   99 RMS= 0.69011E-02 Markov E=    -120.223493760924     t=       79.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1264 E=    -119.463961699140     steps=   68 RMS= 0.78666E-02 Markov E=    -120.223493760924     t=       79.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1265 E=    -120.019418683919     steps=   75 RMS= 0.75514E-02 Markov E=    -120.223493760924     t=       79.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1266 E=    -120.842303799044     steps=   87 RMS= 0.66195E-02 Markov E=    -120.223493760924     t=       79.6
guidesymopt> initial guidesym value for identity orientation=    -20.13236799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17910413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53076604     iterations=    16 aa    -0.791828       -0.454197       -0.177745    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10545741     iterations=    16 aa     -1.50333        -2.43642         1.51776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79722617     iterations=    27 aa     0.339625       -0.867243       -0.571837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85739216     iterations=     9 aa     0.170545       -0.330799         2.62422    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10545741     iterations=     9 aa     0.262046        -1.01590        -1.20730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56547626     iterations=    15 aa     0.909463        0.386310       -0.524043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70165686     iterations=     7 aa    -0.669741        0.685914       -0.156896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08615443     iterations=    14 aa    -0.369619       -0.165069         2.07001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56547626     iterations=    16 aa     -2.28307        0.750828        -1.07624    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10545741     iterations=    21 aa     -2.26438       -0.760851         1.05907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42166229     iterations=    12 aa      2.48447       -0.479856        -1.12570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53076604     iterations=     7 aa      1.07758         2.00679        0.497326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56547626     iterations=    18 aa     0.897313        0.408579       -0.477071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37213030     iterations=     6 aa      1.32704       -0.713357         1.47306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09076351     iterations=    12 aa      1.85774         1.41476        0.603025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70165686     iterations=    11 aa     -1.05240       -0.722949E-01     1.43047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53076604     iterations=    19 aa     0.358964E-01    -1.06659         1.81780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70165686     iterations=    17 aa      2.31707        0.701445         1.06163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17910413     iterations=    13 aa     0.514560E-01    0.428911E-01     1.36221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36615459     iterations=    16 aa     0.330323         1.61246       -0.216174    
guidesymopt> BEST orientation guidesym value     -21.10545741     for aa     0.2620457705        -1.015901727        -1.207296149     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8423038     RMS=    0.6619479152E-02
guidesymcheck> mean and sd:         0.4257195307        0.3811755372 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.5957488945        1.5957488945       -3.5569651953
      17        1.6358408454        1.6358408454       -3.1736770232
guidesymcheck> suggest replacing atom       17 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1267 E=     -120.8424658285 steps=   41 RMS= 0.67737E-02                               t=       79.7
guidesymcheck> suggest replacing atom        7 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1268 E=     -119.4321786925 steps=   53 RMS= 0.59431E-02                               t=       79.7
guidesymcheck> mean and sd:         0.3865659230        0.3359970648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7460056452        2.4204748563       -3.7356111352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1269 E=    -119.266561008637     steps=   93 RMS= 0.63588E-02 Markov E=    -120.842303799044     t=       79.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1270 E=    -120.235012660079     steps=   73 RMS= 0.75649E-02 Markov E=    -120.842303799044     t=       79.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1271 E=    -120.365506268836     steps=  103 RMS= 0.60224E-02 Markov E=    -120.842303799044     t=       79.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1272 E=    -119.812447594123     steps=   75 RMS= 0.77347E-02 Markov E=    -120.842303799044     t=       79.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1273 E=    -120.867543309984     steps=   61 RMS= 0.71493E-02 Markov E=    -120.842303799044     t=       79.9
guidesymopt> initial guidesym value for identity orientation=    -20.15605704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23039138    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63911454     iterations=    22 aa     0.899099        0.391430       -0.486011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23039138     iterations=    11 aa     0.741121E-01    0.288969E-01    0.698165    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63911454     iterations=    14 aa    -0.456659         1.17405         2.28099    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73948392     iterations=    10 aa      1.33611         1.97296        -1.46241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24593776     iterations=    16 aa    -0.944494        -1.54077         1.53334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63911454     iterations=    18 aa     0.611419        0.762462        0.404817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96863149     iterations=     9 aa     0.494194       -0.426094         3.00178    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15269729     iterations=    12 aa     0.820516         2.41984        -1.27099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01589425     iterations=    16 aa    -0.315187E-01    -1.90010        -1.01811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63911454     iterations=    18 aa     -1.45793        -1.61748        0.185514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46996917     iterations=     7 aa    -0.814970         1.13956        -2.82215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23174300     iterations=    13 aa     -1.55175         1.13393       -0.731779    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20661409     iterations=     8 aa    -0.173421       -0.561165        -1.67342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96863149     iterations=    19 aa      2.79015       -0.894091       -0.594389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44366508     iterations=     9 aa    -0.232732         2.34009         1.16406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46996917     iterations=    15 aa    -0.965359        0.700043        -2.28212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26316056     iterations=     9 aa     -1.35626        -2.33910       -0.370275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83329869     iterations=    15 aa      2.36186         1.60753        -1.41855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16608354     iterations=    21 aa     -1.16679       -0.741909         1.44494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17109354     iterations=    12 aa     -2.80183        0.830460       -0.312013    
guidesymopt> BEST orientation guidesym value     -21.15269729     for aa     0.8205155215         2.419838478        -1.270994434     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8675433     RMS=    0.7149276015E-02
guidesymcheck> mean and sd:         0.3851764636        0.3318449593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7349376218        1.7349376218       -3.4957441907
guidesymcheck> mean and sd:         0.4150065746        0.3762168882 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1274 E=    -120.801019249928     steps=  122 RMS= 0.71409E-02 Markov E=    -120.867543309984     t=       80.1
guidesymopt> initial guidesym value for identity orientation=    -20.35809980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39814341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20718400     iterations=    14 aa     -1.30018         1.41616       -0.738041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20665621     iterations=    10 aa     -1.24930       -0.952372        -1.78826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20718400     iterations=    14 aa     -1.86219       -0.485650        0.748365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37024923     iterations=    14 aa     -1.28767         1.28029         1.62809    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25013537     iterations=     9 aa     0.534836        -1.23266        -1.03696    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57184570     iterations=    10 aa     0.779317        -2.28449         1.42272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35755652     iterations=    11 aa     0.608511        -1.46007        0.845812    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95001805     iterations=    13 aa     -2.15977        0.797004        0.611175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25198318     iterations=    10 aa    -0.377066       -0.824553E-01     2.03241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22028123     iterations=    12 aa      3.01562         1.00877        0.705366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16943440     iterations=    11 aa    -0.359279         1.97326        -2.02612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59496558     iterations=    10 aa     -2.23611       -0.218497       -0.629644    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08140259     iterations=     7 aa     0.327826         2.39735        -1.08076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22028123     iterations=     8 aa     -2.65889        -1.19857       -0.626307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95001805     iterations=    14 aa    -0.174685         2.29521       -0.610016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89504696     iterations=    12 aa    -0.246231        -1.89738         1.64000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22028123     iterations=     9 aa     -2.62038        -1.26020       -0.618355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95001805     iterations=    12 aa     0.470615         2.34451       -0.877595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64798428     iterations=    16 aa     0.905867        -1.94148       -0.336836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08734921     iterations=     9 aa     -1.96826        -1.82875        0.596336    
guidesymopt> BEST orientation guidesym value     -21.08140259     for aa     0.3278255617         2.397345266        -1.080762861     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8010192     RMS=    0.7140857493E-02
guidesymcheck> mean and sd:         0.4154311832        0.3428777515 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5152074489        1.5152074489       -3.9302378388
      36        1.6225393116        1.6225393116       -3.6502868338
guidesymcheck> suggest replacing atom       36 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1275 E=     -119.6491024177 steps=   76 RMS= 0.60419E-02                               t=       80.1
guidesymcheck> suggest replacing atom       23 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1276 E=     -119.4807366149 steps=   81 RMS= 0.72034E-02                               t=       80.2
guidesymcheck> mean and sd:         0.4167308479        0.3343570768 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1277 E=    -120.043238664906     steps=  117 RMS= 0.78180E-02 Markov E=    -120.801019249928     t=       80.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1278 E=    -119.540209180477     steps=  101 RMS= 0.78394E-02 Markov E=    -120.801019249928     t=       80.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1279 E=    -120.802886352776     steps=   66 RMS= 0.65604E-02 Markov E=    -120.801019249928     t=       80.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1280 E=    -120.590796195079     steps=   76 RMS= 0.41577E-02 Markov E=    -120.802886352776     t=       80.4
guidesymopt> initial guidesym value for identity orientation=    -20.30620682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35668367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28330657     iterations=    17 aa    -0.299315        0.516207         1.31298    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18668846     iterations=    13 aa     0.285875         2.41565        -1.08647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89883964     iterations=    10 aa      1.40084        -1.70414       -0.119467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79280829     iterations=    11 aa     0.500715        -1.17812         2.26338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25301627     iterations=     8 aa      1.21229         1.07112       -0.846595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89883964     iterations=     9 aa    -0.611619        0.712817       -0.159087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79280829     iterations=    20 aa     -1.84444         2.07812         1.49709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28330657     iterations=    10 aa     0.692760        0.152713        -2.33238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89883964     iterations=     7 aa    -0.713023        0.610737        0.124812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56333828     iterations=     9 aa      1.06438        -1.26029         1.24322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39322828     iterations=    11 aa     0.117443        -1.34218       -0.150178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05479282     iterations=     9 aa     0.395286        -2.45448        -1.55572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79280829     iterations=    14 aa    -0.428047         2.37030         1.11867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33465095     iterations=    14 aa      1.42351       -0.814517       -0.791493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79280829     iterations=    17 aa      1.95579        0.937448       -0.304389    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18668846     iterations=    11 aa     0.741166E-01    -1.07239        -1.54711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56811052     iterations=    16 aa     -1.01898        -1.85035        0.225242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89883964     iterations=    14 aa     -1.08245       -0.422765         2.09108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23219224     iterations=     7 aa     0.245811         2.99541       -0.870292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33465095     iterations=    10 aa     0.587303         1.89814         1.88094    
guidesymopt> BEST orientation guidesym value     -21.18668846     for aa     0.7411664293E-01    -1.072393121        -1.547107331     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5907962     RMS=    0.4157731881E-02
guidesymcheck> mean and sd:         0.4243518980        0.3744646529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7342973730        1.7342973730       -3.1611718676
guidesymcheck> mean and sd:         0.4056973700        0.3404777354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4656473345        2.0096872922       -3.6444770789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1281 E=    -119.135314092119     steps=  134 RMS= 0.70894E-02 Markov E=    -120.590796195079     t=       80.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1282 E=    -119.335853460076     steps=  175 RMS= 0.76071E-02 Markov E=    -120.590796195079     t=       80.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1283 E=    -120.556588405649     steps=   97 RMS= 0.57952E-02 Markov E=    -120.590796195079     t=       80.7
guidesymopt> initial guidesym value for identity orientation=    -20.34524541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80448492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80448492     iterations=     8 aa     0.210047        -1.15466         1.88978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55442487     iterations=    11 aa     -1.85893         1.99299        -1.40818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76504626     iterations=    11 aa    -0.762758        0.572244        0.277255    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80448492     iterations=     9 aa      2.29990       -0.313361       -0.929546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14543884     iterations=    13 aa     -1.79079        0.435519         1.76382    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80448492     iterations=     6 aa      1.01653         1.93885        0.437755    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80448492     iterations=    13 aa    -0.687700       -0.707850        0.171638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14188478     iterations=    14 aa      2.06513        0.536003        0.745067    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80448492     iterations=     9 aa      1.06523         1.90742        0.407945    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29473967     iterations=    18 aa     0.652749       -0.715096       -0.332548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22785413     iterations=    13 aa     0.521527        -1.38765         1.16873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80448492     iterations=    14 aa     -1.00597       -0.202481       -0.929045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44035551     iterations=     8 aa    -0.487906E-02     1.63498        0.125681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55442487     iterations=    14 aa     -2.29433        0.498929E-01   -0.759024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22785413     iterations=     8 aa      1.81072        0.691255        -1.20879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25664942     iterations=    16 aa      2.54591         1.65669       -0.864137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80448492     iterations=    12 aa     0.118327        -1.13824         1.75565    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29473967     iterations=     9 aa     0.909975       -0.351126        0.519573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55442487     iterations=    10 aa      1.00804       -0.792419        -2.40594    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29473967     iterations=     9 aa    -0.163442         2.34034       -0.921812    
guidesymopt> BEST orientation guidesym value     -21.29473967     for aa    -0.1634420664         2.340339267       -0.9218120554     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5565884     RMS=    0.5795189163E-02
guidesymcheck> mean and sd:         0.3864283474        0.3457375327 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.4391704355        1.4391704355       -3.5337811114
      36        1.5962457261        1.5962457261       -3.6433598534
guidesymcheck> suggest replacing atom       36 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1284 E=     -120.1005316645 steps=  111 RMS= 0.72931E-02                               t=       80.8
guidesymcheck> suggest replacing atom        3 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1285 E=     -120.2092488379 steps=   95 RMS= 0.61014E-02                               t=       80.8
guidesymcheck> mean and sd:         0.4037648055        0.3637334046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5512596604        2.0114878210       -2.9863289118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1286 E=    -120.224585493176     steps=   72 RMS= 0.72775E-02 Markov E=    -120.556588405649     t=       80.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1287 E=    -118.721472515817     steps=   83 RMS= 0.77284E-02 Markov E=    -120.556588405649     t=       80.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1288 E=    -120.369773661171     steps=   69 RMS= 0.63096E-02 Markov E=    -120.556588405649     t=       80.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1289 E=    -119.904917732401     steps=   82 RMS= 0.78304E-02 Markov E=    -120.556588405649     t=       81.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1290 E=    -120.250395780395     steps=  171 RMS= 0.71031E-02 Markov E=    -120.556588405649     t=       81.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1291 E=    -120.340997542997     steps=   80 RMS= 0.56264E-02 Markov E=    -120.556588405649     t=       81.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1292 E=    -120.842932013750     steps=  102 RMS= 0.53073E-02 Markov E=    -120.556588405649     t=       81.2
guidesymopt> initial guidesym value for identity orientation=    -20.27996875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33007134    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53478998     iterations=     6 aa    -0.404542        -1.42298       -0.353096    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66723298     iterations=    11 aa      2.30893       -0.341024       -0.903449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29461960     iterations=     9 aa     -1.83132        0.185752       -0.278164E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85450554     iterations=    16 aa     0.744647         1.12724        -2.58263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30352743     iterations=    16 aa     -1.87362       -0.494592        -1.38337    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33324707     iterations=    12 aa     -2.29499       -0.347281        0.854917    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.33324707     iterations=    15 aa     -1.62096         1.46032       -0.113818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53478998     iterations=    10 aa      1.59167         1.00827        -1.38135    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33324707     iterations=    13 aa     0.157931        -1.04997        -1.44263    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33324707     iterations=    10 aa     -1.70691        -2.16534         1.43826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85450554     iterations=    15 aa     0.698467         1.13208        -2.53157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65952956     iterations=    15 aa     0.205444        -2.23801        0.851411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41857143     iterations=    16 aa    -0.307708         1.75522        0.528067E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44202110     iterations=    10 aa     0.489255        -1.23723        -1.12635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35019789     iterations=    18 aa      1.51900        0.172001        0.159566E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67368945     iterations=     8 aa     -2.01741        0.531698        0.806080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65952956     iterations=     8 aa    -0.916734        -1.92118        0.242686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85450554     iterations=    10 aa     -1.69709        -2.16507        -1.42570    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33324707     iterations=    10 aa     -2.26316        0.576744E-01    0.674700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18492375     iterations=     8 aa     0.752483         1.77497         2.02514    
guidesymopt> BEST orientation guidesym value     -21.33324707     for aa     0.1579305359        -1.049968190        -1.442634185     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8429320     RMS=    0.5307293555E-02
guidesymcheck> mean and sd:         0.3781570395        0.3544574903 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4645526875        1.4645526875       -3.5736032988
guidesymcheck> mean and sd:         0.3573357145        0.3239272743 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8237397123        2.2612356681       -3.5054075289
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1293 E=    -120.842753713066     steps=   55 RMS= 0.46710E-02 Markov E=    -120.842932013750     t=       81.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1294 E=    -120.424093473625     steps=   88 RMS= 0.69545E-02 Markov E=    -120.842753713066     t=       81.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1295 E=    -120.033902903885     steps=   81 RMS= 0.67391E-02 Markov E=    -120.842753713066     t=       81.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1296 E=    -119.661353454531     steps=   77 RMS= 0.72513E-02 Markov E=    -120.842753713066     t=       81.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1297 E=    -120.842529993564     steps=   78 RMS= 0.51000E-02 Markov E=    -120.842753713066     t=       81.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1298 E=    -119.227949350615     steps=  111 RMS= 0.50216E-02 Markov E=    -120.842529993564     t=       81.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1299 E=    -120.631054655508     steps=   62 RMS= 0.63869E-02 Markov E=    -120.842529993564     t=       81.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1300 E=    -120.452252372752     steps=   72 RMS= 0.70681E-02 Markov E=    -120.842529993564     t=       81.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1301 E=    -120.332570100176     steps=   90 RMS= 0.56235E-02 Markov E=    -120.842529993564     t=       81.6
guidesymopt> initial guidesym value for identity orientation=    -20.09303463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82136539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30586673     iterations=     6 aa     -1.46685        0.629571       -0.793362    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82136539     iterations=    11 aa     -1.84835       -0.938819       -0.284213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43640123     iterations=    11 aa    -0.924356        0.986235        -2.68849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35268913     iterations=    13 aa     -1.02609         2.39849         1.01747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43640123     iterations=    21 aa    -0.965462       -0.130112        -1.00723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69565933     iterations=    22 aa     -1.19749        -2.31513        -1.28657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69565933     iterations=    14 aa    -0.919713        0.309166        0.763295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30586673     iterations=     9 aa     0.865809         1.60580         1.46917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02061760     iterations=     7 aa     -1.93745       -0.116676         2.09536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69565933     iterations=    13 aa    -0.916395        0.315917        0.749148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47504761     iterations=     5 aa    -0.339475        0.409458         2.08654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93370248     iterations=    11 aa     -1.04553       -0.382366        -2.02597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95632081     iterations=    11 aa    -0.160034E-02     1.05458       -0.487854E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33196841     iterations=     8 aa     0.971120         1.57513       -0.330725    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25942628     iterations=    12 aa     0.269547       -0.999784        -1.26888    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25942628     iterations=     7 aa    -0.328718        -1.18134        -2.21716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47504761     iterations=    13 aa     0.630020       -0.214608        -2.98465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90274532     iterations=     9 aa     -1.56962        0.430985         1.99512    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25942628     iterations=     9 aa    -0.658234         2.18516       -0.730922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82136539     iterations=    13 aa    -0.718417        -1.99991        0.639384    
guidesymopt> BEST orientation guidesym value     -21.25942628     for aa    -0.6582342837         2.185155237       -0.7309216307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3325701     RMS=    0.5623450766E-02
guidesymcheck> mean and sd:         0.4026130967        0.4372434694 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8183544530        1.8183544530       -3.0576847606
      38        2.0850541408        2.0850541408       -3.4639208407
guidesymcheck> suggest replacing atom       38 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1302 E=     -120.1429906828 steps=   88 RMS= 0.53452E-02                               t=       81.7
guidesymcheck> suggest replacing atom       36 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1303 E=     -119.5358296422 steps=   74 RMS= 0.65086E-02                               t=       81.8
guidesymcheck> mean and sd:         0.3553338907        0.3361377829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4346007650        2.6039986714       -3.3792140445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1304 E=    -119.446122786439     steps=  141 RMS= 0.78770E-02 Markov E=    -120.332570100176     t=       81.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1305 E=    -120.145456934436     steps=   90 RMS= 0.70029E-02 Markov E=    -120.332570100176     t=       81.9
guidesymopt> initial guidesym value for identity orientation=    -20.02630785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73157092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53083576     iterations=    11 aa     -1.91558         1.95822        -1.39830    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84511894     iterations=     8 aa    -0.374170         2.33267       -0.102865    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73157092     iterations=    10 aa    -0.453083        -1.16991        -2.31047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41331472     iterations=    13 aa      2.25100        0.190772       -0.744838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25857344     iterations=    10 aa     0.531506E-01    0.455188        0.329395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53083576     iterations=     8 aa     -2.03631         1.72782        -1.34815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32458126     iterations=    11 aa     -1.08857        -1.03996         1.27991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27925373     iterations=    15 aa     -1.19372        -2.67276        0.180495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22340582     iterations=    12 aa     -1.12938         1.60701        -1.35177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72015896     iterations=    21 aa      2.34747        0.445380         1.06691    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73157092     iterations=    12 aa     0.382285       -0.925400       -0.955745    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73157092     iterations=    12 aa    -0.354637        -1.16324        -2.18446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37691524     iterations=     7 aa      1.47738         1.85778        -1.69322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37691524     iterations=    11 aa     -1.95038        0.391464        0.894120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72015896     iterations=    16 aa    -0.659822        0.727642       -0.615260E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15771982     iterations=    14 aa      2.60243         1.06978       -0.139695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41331472     iterations=    10 aa     0.544856        -1.15338         2.27011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41164847     iterations=    12 aa     0.644651       -0.782354         2.49435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25857344     iterations=    10 aa     0.612498       -0.856281E-02    -2.54341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08355194     iterations=     8 aa    -0.281572         1.63333        0.394998    
guidesymopt> BEST orientation guidesym value     -20.73157092     for aa     -2.273239533        0.5699059481E-01    0.7011097606     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1454569     RMS=    0.7002881744E-02
guidesymcheck> mean and sd:         0.4423418776        0.3331609939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4461368212        1.4461368212       -3.2552188001
guidesymcheck> mean and sd:         0.4765116795        0.4122006224 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.8290079664        2.2250803478       -2.5761095057
      36        2.0654829086        3.3073052429       -3.4259193934
guidesymcheck> suggest replacing atom       36 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1306 E=     -119.3076607664 steps=   82 RMS= 0.70677E-02                               t=       82.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1307 E=     -120.2841667913 steps=   86 RMS= 0.56292E-02                               t=       82.0
guidesymcheck> new minimum improves the energy from     -120.1454569     to     -120.2841668    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1308 E=    -120.308315050193     steps=   97 RMS= 0.48066E-02 Markov E=    -120.284166791323     t=       82.1
guidesymopt> initial guidesym value for identity orientation=    -20.24070873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48044021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93417984     iterations=    18 aa     -2.07250        0.723558        0.322818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48697524     iterations=    12 aa      1.56616       -0.593367E-01   -0.758679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27882577     iterations=     6 aa    -0.121305        0.502676        0.897814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45346270     iterations=     8 aa    -0.313529       -0.216624         2.76918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42327636     iterations=    10 aa     0.780878        -1.98794        -1.63558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66792188     iterations=    11 aa    -0.628605        -1.98603        0.387044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52179733     iterations=    10 aa     -1.31676         1.23588         1.37479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48697524     iterations=     9 aa     0.987478        -2.06193         2.16929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43843922     iterations=     9 aa     -1.75279        0.822755        0.525097    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93417984     iterations=    11 aa      2.12570         2.03935        -1.51598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49775596     iterations=    14 aa     0.619275         1.68961         1.45324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42327636     iterations=    14 aa    -0.775498         1.43863        -1.76974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38762482     iterations=    31 aa     0.656055         3.37714         1.01465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52179733     iterations=    10 aa    -0.352745        -1.49310       -0.213250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49775596     iterations=     7 aa      1.25530        -1.38596        -1.63777    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42327636     iterations=     7 aa     -1.15465       -0.888347         1.06657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66792188     iterations=    20 aa     -2.17601         1.61212        -1.62542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77707841     iterations=    20 aa     0.508356        -1.17256         2.25423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77707841     iterations=    25 aa     0.235552         2.26873        0.833423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77707841     iterations=    16 aa    -0.480756E-01     2.32828        0.958687    
guidesymopt> BEST orientation guidesym value     -20.93417984     for aa      2.125697589         2.039349459        -1.515982401     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3083151     RMS=    0.4806550592E-02
guidesymcheck> mean and sd:         0.4147043520        0.3213388376 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.4600097856        1.4600097856       -3.7028924809
      36        1.7082865479        1.7082865479       -3.3995983600
guidesymcheck> suggest replacing atom       36 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1309 E=     -119.8786524303 steps=  137 RMS= 0.71894E-02                               t=       82.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1310 E=     -119.2805219278 steps=   75 RMS= 0.76703E-02                               t=       82.2
guidesymcheck> mean and sd:         0.4323075097        0.3307001664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4600097856        1.9424821554       -3.0155537461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1311 E=    -119.465576051633     steps=   76 RMS= 0.58417E-02 Markov E=    -120.308315050193     t=       82.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1312 E=    -118.892566363585     steps=   95 RMS= 0.67145E-02 Markov E=    -120.308315050193     t=       82.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1313 E=    -120.107178001706     steps=  114 RMS= 0.61186E-02 Markov E=    -120.308315050193     t=       82.4
guidesymopt> initial guidesym value for identity orientation=    -20.02652708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10653294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59979876     iterations=     9 aa      1.13624        0.637400         2.62864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12467971     iterations=     9 aa     -1.92734        -2.32677        0.537396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31715278     iterations=     9 aa     0.415696        -2.22248        -1.25190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21072500     iterations=     7 aa     0.488965         1.25521         1.11782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27664881     iterations=    14 aa     0.131467       -0.856760         1.55480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96133270     iterations=    10 aa      2.13932        0.774964         1.68841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53653677     iterations=    12 aa      1.06614        0.155687        -1.07579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28771806     iterations=    10 aa      2.25172        -1.45138        -1.25670    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31715278     iterations=     8 aa     -1.14986       -0.468852         1.29594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28771806     iterations=     8 aa      2.41969       -0.401049       -0.957552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19125520     iterations=    12 aa     -1.74707        0.895318E-01   -0.677005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52845209     iterations=     8 aa      1.13251        0.242941         1.62503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50898952     iterations=    17 aa     -1.19127       -0.771005E-01     1.81137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48144553     iterations=    10 aa     -1.34743        -1.21464        -2.65739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28771806     iterations=    15 aa      1.58332        -2.58452        -1.41402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02169105     iterations=     8 aa      1.17813        0.788273        -2.23246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10653294     iterations=    12 aa     -2.85148         1.28871        0.127780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53653677     iterations=    18 aa      1.12188       -0.788629        -2.39226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50898952     iterations=    13 aa     -1.00035        0.381385         1.04984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05192455     iterations=    16 aa      2.50495         2.01352        0.221789    
guidesymopt> BEST orientation guidesym value     -20.59979876     for aa      1.136238368        0.6374000043         2.628639983     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1071780     RMS=    0.6118604680E-02
guidesymcheck> mean and sd:         0.4991339606        0.4059434639 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.7391823534        1.7391823534       -3.6012424118
      41        1.7409715348        1.7409715348       -3.3757449513
guidesymcheck> suggest replacing atom       41 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1314 E=     -119.3958102024 steps=   89 RMS= 0.70602E-02                               t=       82.4
guidesymcheck> suggest replacing atom       25 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1315 E=     -119.3847510787 steps=  104 RMS= 0.71304E-02                               t=       82.5
guidesymcheck> mean and sd:         0.4912942661        0.3951942505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.7174778568        1.8720431236       -3.5599205986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1316 E=    -118.461962957381     steps=  156 RMS= 0.75549E-02 Markov E=    -120.107178001706     t=       82.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1317 E=    -120.140180493920     steps=  147 RMS= 0.62875E-02 Markov E=    -120.107178001706     t=       82.7
guidesymopt> initial guidesym value for identity orientation=    -20.42308313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10900632    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06971777     iterations=    14 aa     -1.65814         2.08722         1.31444    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17783152     iterations=    23 aa    -0.616137        -2.45766        -1.14301    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17783152     iterations=    21 aa     -2.57873        -1.71538        -1.45191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48761676     iterations=     8 aa    -0.960486         1.32885        -2.22230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67190363     iterations=     8 aa     0.868997       -0.744844        -2.33638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06971777     iterations=    19 aa    -0.124570       -0.974046         1.07594    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17783152     iterations=    22 aa     0.748455        -2.17351       -0.617116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11902836     iterations=     7 aa     -1.56327       -0.452228         1.64738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77016154     iterations=     8 aa     0.661822E-01    -1.23198         1.75350    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17783152     iterations=    17 aa      1.01906         1.06613        -2.97239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06971777     iterations=    14 aa    -0.390854E-01   -0.998727         1.23711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37161768     iterations=     7 aa      1.29850       -0.740554       -0.794988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77016154     iterations=     8 aa      2.19347       -0.651783        -1.07422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49889529     iterations=    15 aa    -0.970530         3.06456       -0.114665E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37161768     iterations=    19 aa     0.708687E-01    -2.01371        -2.28076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37161768     iterations=    10 aa     -1.63255        0.521882       -0.416215    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17783152     iterations=    20 aa    -0.243942        -2.44568        -1.02504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27288715     iterations=    12 aa     -1.58118       -0.777216        -1.95869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10900632     iterations=    16 aa      1.15123        0.752068         2.68043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11902836     iterations=    18 aa      1.11028         1.55867        -2.25930    
guidesymopt> BEST orientation guidesym value     -21.17783152     for aa     0.7484553168        -2.173505725       -0.6171156738     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1401805     RMS=    0.6287466751E-02
guidesymcheck> mean and sd:         0.4738927857        0.4762893207 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        2.0048127013        2.0048127013       -3.5587235806
       7        2.5361024382        2.5361024382       -3.0957499682
guidesymcheck> suggest replacing atom        7 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1318 E=     -120.5669997147 steps=   87 RMS= 0.68763E-02                               t=       82.8
guidesymcheck> suggest replacing atom       32 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1319 E=     -120.6622438488 steps=   70 RMS= 0.78700E-02                               t=       82.8
guidesymcheck> mean and sd:         0.4482012650        0.4155928379 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.8506508754        3.4113812930       -3.7743704652
      32        2.0878558846        4.0926685859       -3.6955271754
guidesymcheck> suggest replacing atom       32 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1320 E=     -118.6516793886 steps=   95 RMS= 0.79150E-02                               t=       82.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1321 E=     -119.5055825687 steps=  107 RMS= 0.76258E-02                               t=       82.9
guidesymcheck> new minimum improves the energy from     -120.1401805     to     -120.6622438    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1322 E=    -119.568656825297     steps=   99 RMS= 0.60926E-02 Markov E=    -120.662243848793     t=       83.0
guidesymopt> initial guidesym value for identity orientation=    -20.28036904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97417848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39696124     iterations=    17 aa    -0.164473       -0.809554        -2.96427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55575872     iterations=     6 aa    -0.303334        0.347960        -3.03567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30427399     iterations=     7 aa     -1.01686         1.82473         1.69811    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97417848     iterations=    12 aa    -0.330774E-01   -0.995390         1.22502    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97417848     iterations=     9 aa    -0.970277       -0.216042        -1.20852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53187810     iterations=    11 aa     -1.03508        -1.13800        -1.09814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37126357     iterations=    12 aa      3.19837        0.589729        0.693277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90657888     iterations=    17 aa    -0.383148       -0.924398        -2.22840    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98027554     iterations=    13 aa      2.11904       -0.705094        0.376074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94362293     iterations=    14 aa      2.86044         1.10809        -1.48185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40659871     iterations=    20 aa     -2.03986        -2.09013        0.588173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68623018     iterations=    16 aa     -2.01133        -1.00977       -0.671475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15393895     iterations=    14 aa     -1.42168         2.71523       -0.777220    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98027554     iterations=    12 aa    -0.424520        0.866781       -0.838760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68623018     iterations=     9 aa      1.17360       -0.176395E-01    -1.95611    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98027554     iterations=    13 aa    -0.753014        0.553350        0.516114E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65815238     iterations=    10 aa     -1.50391       -0.695199       -0.143488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32098825     iterations=     9 aa    -0.792262        0.581245         1.45259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53187810     iterations=     7 aa     -1.38025         1.28329         1.27784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97417848     iterations=    11 aa     0.354144         2.25130        0.587809    
guidesymopt> BEST orientation guidesym value     -20.98027554     for aa    -0.4245198465        0.8667806570       -0.8387599597     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6622438     RMS=    0.6092558964E-02
guidesymcheck> mean and sd:         0.4831650010        0.3728918096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7812626454        1.7812626454       -3.6939591628
guidesymcheck> mean and sd:         0.4994517486        0.4267818832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.2337754458        3.3775623282       -3.0493413253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1323 E=    -120.663367333393     steps=   75 RMS= 0.75912E-02 Markov E=    -120.662243848793     t=       83.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1324 E=    -119.344846831638     steps=   79 RMS= 0.66967E-02 Markov E=    -120.663367333393     t=       83.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1325 E=    -120.467286771097     steps=  177 RMS= 0.77353E-02 Markov E=    -120.663367333393     t=       83.2
guidesymopt> initial guidesym value for identity orientation=    -20.37948936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09485449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60302806     iterations=    16 aa    -0.445974         1.50577        0.597363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53825917     iterations=    15 aa    -0.164554        0.913963        0.129241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35579835     iterations=     6 aa    -0.880453E-01    -1.02560         2.30091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84227339     iterations=    14 aa    -0.403042        -2.10919        0.546674    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06370820     iterations=     9 aa    -0.683755       -0.658612       -0.169964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06370820     iterations=    11 aa     0.816672        -1.01617         2.49908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82536974     iterations=    23 aa      1.17476       -0.768114E-01     1.04791    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09485449     iterations=    14 aa     0.652586         1.13319        -2.62220    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47266305     iterations=    13 aa     -3.12517        0.254950       -0.147907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06582304     iterations=     9 aa      1.01852       -0.198803         1.15041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61412290     iterations=    26 aa    -0.569621        -1.66612         1.90765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50321973     iterations=    20 aa     -2.16332         1.65201       -0.111960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84227339     iterations=    17 aa     -1.09605         3.15527        -1.59597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50321973     iterations=    12 aa     0.424048        0.296386         2.10281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92994142     iterations=    12 aa      2.30237         1.16057         1.38072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47266305     iterations=     6 aa      2.77453        -1.39520        0.137282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51035653     iterations=     7 aa    -0.173901        -1.33974         2.51068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84227339     iterations=    17 aa     0.646167        0.818598       -0.367883E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92994142     iterations=     9 aa    -0.726937        0.696857        0.206643    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09485449     iterations=    10 aa     0.714123        -2.19432       -0.659945    
guidesymopt> BEST orientation guidesym value     -21.09485449     for aa     0.6525855323         1.133194052        -2.622201287     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4672868     RMS=    0.7735323180E-02
guidesymcheck> mean and sd:         0.4919147395        0.3817593960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4923174445        0.4338020759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.2805690694        3.3870105511       -3.2478825990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1326 E=    -118.960958625220     steps=  140 RMS= 0.58652E-02 Markov E=    -120.467286771097     t=       83.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1327 E=    -119.396569231858     steps=  135 RMS= 0.78747E-02 Markov E=    -120.467286771097     t=       83.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1328 E=    -120.314989307019     steps=   68 RMS= 0.66893E-02 Markov E=    -120.467286771097     t=       83.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1329 E=    -119.852010201883     steps=   83 RMS= 0.60140E-02 Markov E=    -120.467286771097     t=       83.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1330 E=    -119.692062625049     steps=  147 RMS= 0.71443E-02 Markov E=    -120.467286771097     t=       83.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1331 E=    -120.109116110017     steps=   96 RMS= 0.65615E-02 Markov E=    -120.467286771097     t=       83.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1332 E=    -120.569729757417     steps=   72 RMS= 0.60990E-02 Markov E=    -120.467286771097     t=       83.7
guidesymopt> initial guidesym value for identity orientation=    -20.34846503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03224194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55639681     iterations=     7 aa    -0.259692       -0.174218       -0.690263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95341312     iterations=    15 aa      2.35975        0.905707E-01   -0.879087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41160430     iterations=    10 aa     -1.43599       -0.781769        -1.67512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41688004     iterations=     5 aa     0.180100E-01    0.876561E-01   -0.245070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38083387     iterations=     9 aa    -0.421324        -1.91296       -0.594995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68438877     iterations=    12 aa    -0.811262        -2.42236        -1.61824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38083387     iterations=    10 aa     0.843351         1.09640        -1.51614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55639681     iterations=     9 aa    -0.736245E-01   -0.305846        0.785184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48263339     iterations=    15 aa    -0.860599        0.583227         1.57579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85464787     iterations=    12 aa     0.397059         1.13006        -1.85097    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03224194     iterations=     9 aa    -0.417035        0.853033       -0.864835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64690759     iterations=    17 aa     -1.59069         1.12936        -1.63988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55639681     iterations=    13 aa     0.613823         2.78906        0.177989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30241871     iterations=    14 aa     0.704224E-01    0.463977        0.231385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39994182     iterations=    12 aa    -0.589249        -1.29835       -0.822436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32662248     iterations=     7 aa    -0.191867         1.55804         2.43215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59792236     iterations=    11 aa    -0.577788         1.19785         2.56676    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03224194     iterations=     8 aa     -1.01314       -0.291476         1.71083    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55639681     iterations=    30 aa      2.73993        0.892065       -0.260060    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03224194     iterations=     9 aa      2.20005         1.28674         1.16318    
guidesymopt> BEST orientation guidesym value     -21.03224194     for aa    -0.4170353393        0.8530328651       -0.8648349369     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5697298     RMS=    0.6099039781E-02
guidesymcheck> mean and sd:         0.4870566467        0.3952504408 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4874137770        0.4365284733 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.9314758721        3.4845598531       -3.4608735556
       7        2.1625396462        3.1921867417       -3.0824988642
guidesymcheck> suggest replacing atom        7 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1333 E=     -119.7233678441 steps=  140 RMS= 0.78842E-02                               t=       83.8
guidesymcheck> suggest replacing atom       50 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1334 E=     -119.4975928661 steps=   78 RMS= 0.79879E-02                               t=       83.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1335 E=    -120.297562376790     steps=  174 RMS= 0.79529E-02 Markov E=    -120.569729757417     t=       83.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1336 E=    -120.167154842714     steps=   82 RMS= 0.79785E-02 Markov E=    -120.569729757417     t=       84.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1337 E=    -119.607120568976     steps=   91 RMS= 0.66644E-02 Markov E=    -120.569729757417     t=       84.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1338 E=    -120.394894987870     steps=   94 RMS= 0.70288E-02 Markov E=    -120.569729757417     t=       84.1
guidesymopt> initial guidesym value for identity orientation=    -20.29876458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83411157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74875127     iterations=     8 aa     -2.33742       -0.661395         1.13675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39995808     iterations=    10 aa     -1.76070        -1.02099        -1.02074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49072729     iterations=    14 aa     -1.15150         2.23989        0.190844E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74875127     iterations=    16 aa      1.08575        0.782131E-02     1.45431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58934900     iterations=    13 aa    -0.629951        -1.47091       -0.624059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28396496     iterations=    10 aa      2.22018        -1.40805        0.176257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68382983     iterations=    19 aa     -2.31313       -0.694332       -0.762523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68382983     iterations=    20 aa      2.27630        -1.60561         1.26509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32151587     iterations=    12 aa     -2.50112         1.94221        0.108286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36725786     iterations=     8 aa      1.23556        0.894045         1.07277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46735847     iterations=    12 aa     0.409277       -0.710987        0.312960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18968199     iterations=    12 aa      2.69700       -0.395889         1.30365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68382983     iterations=    20 aa      1.55665        -2.07086         1.08390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50704231     iterations=     7 aa     -1.54035       -0.584818       -0.136476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37076950     iterations=     8 aa    -0.127470        0.157018        0.463810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83097279     iterations=    13 aa    -0.991463       -0.133212         1.43830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58934900     iterations=     6 aa      1.61773       -0.878244         1.63148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74875127     iterations=    33 aa     0.410799       -0.913365       -0.655514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83097279     iterations=    12 aa    -0.708185E-01     1.01931        -1.58257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74875127     iterations=    20 aa      1.13750        0.452360         2.10809    
guidesymopt> BEST orientation guidesym value     -20.83411157     for aa     0.9295099801         1.953771813        0.6587557526     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3948950     RMS=    0.7028772379E-02
guidesymcheck> mean and sd:         0.4801665008        0.3528363422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5598250308        1.5598250308       -3.7599023955
guidesymcheck> mean and sd:         0.4939627672        0.3691925836 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8133050771        2.5639357384       -3.4692139460
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1339 E=    -120.040966439735     steps=   83 RMS= 0.60641E-02 Markov E=    -120.394894987870     t=       84.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1340 E=    -120.248262222743     steps=   71 RMS= 0.67141E-02 Markov E=    -120.394894987870     t=       84.2
guidesymopt> initial guidesym value for identity orientation=    -20.21512139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27117532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16700926     iterations=    15 aa     0.539041        0.218204E-01   -0.960680    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81070007     iterations=    16 aa      2.19703       -0.574409       -0.989620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27117532     iterations=    10 aa     -2.09041         2.18149        0.472023E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13560241     iterations=     8 aa    -0.249633         1.79667       -0.157551    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52427530     iterations=     8 aa      1.87535         1.07289         1.27709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52427530     iterations=    11 aa      1.17756        -1.57090       -0.596663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37805314     iterations=    19 aa      1.15286       -0.368312        0.370150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13295660     iterations=    12 aa     -1.05524         1.17705       -0.255142E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81070007     iterations=     8 aa      2.19008       -0.772534E-01   -0.751530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49697354     iterations=     8 aa      1.80772         2.04673       -0.831643    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81070007     iterations=    16 aa      2.18244       -0.105259E-01   -0.717384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65767873     iterations=    14 aa    -0.513819         2.17043       -0.477946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65767873     iterations=    10 aa     -2.42137       -0.313071         1.08555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73136276     iterations=     7 aa    -0.809045        0.423670        0.388620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27117532     iterations=    12 aa     -3.02287        0.483464        0.149020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51963285     iterations=    15 aa    -0.139065         2.92408        0.404078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41053660     iterations=    10 aa    -0.490461       -0.638311         2.43151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73136276     iterations=    10 aa    -0.972399        0.273337E-01     1.22879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44894426     iterations=    13 aa      1.00107        0.193382       -0.826923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73136276     iterations=     8 aa     0.413138         1.09264        -2.26757    
guidesymopt> BEST orientation guidesym value     -20.81070007     for aa      2.190080235       -0.7725341044E-01   -0.7515295222     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2482622     RMS=    0.6714120900E-02
guidesymcheck> mean and sd:         0.4804269580        0.3282798194 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4861432454        0.3592112159 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0508779178        2.9439496634       -3.3246784624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1341 E=    -119.900338940027     steps=   83 RMS= 0.78504E-02 Markov E=    -120.248262222743     t=       84.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1342 E=    -120.276355928646     steps=   95 RMS= 0.73402E-02 Markov E=    -120.248262222743     t=       84.4
guidesymopt> initial guidesym value for identity orientation=    -20.27088884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08596533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26976837     iterations=    14 aa    -0.519492        -2.67914        0.274964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08596533     iterations=    24 aa      1.51696         1.46188        0.148631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41588812     iterations=    14 aa      2.50282        -1.19318        0.328904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35245159     iterations=    13 aa    -0.406186         2.11735        -1.10246    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08596533     iterations=    18 aa      2.18639        0.844597E-01   -0.710701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36398322     iterations=     9 aa    -0.893191         1.58010        0.391047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62965322     iterations=    11 aa      1.04250       -0.831804E-01    -1.21489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73286682     iterations=     7 aa      1.92016        0.458147        -1.82453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60974764     iterations=     9 aa     -1.26278       -0.418232         1.42933    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08596533     iterations=    17 aa    -0.991858       -0.353543       -0.545808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60974764     iterations=    15 aa      1.35013        -1.42646       -0.406592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68693773     iterations=     9 aa     -2.29105        0.882165        -1.19419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53414232     iterations=    19 aa      2.06322        -1.48876       -0.308490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45516892     iterations=    10 aa    -0.717436        0.282046        -1.21703    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08596533     iterations=    14 aa      2.10822        0.418189       -0.531292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28893385     iterations=     9 aa     -1.65411        0.678713        0.529855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53676479     iterations=    15 aa     0.369312       -0.556805        0.661566E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39895433     iterations=     7 aa      1.39951        -1.64180         1.25893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53676479     iterations=    14 aa     0.566552       -0.389000        0.803631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76126428     iterations=    12 aa     -2.38070        0.110663        0.973783    
guidesymopt> BEST orientation guidesym value     -21.08596533     for aa    -0.9918579415       -0.3535433750       -0.5458076614     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2763559     RMS=    0.7340210188E-02
guidesymcheck> mean and sd:         0.4870088255        0.3574805704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6111744401        1.6111744401       -3.3982075752
guidesymcheck> mean and sd:         0.4836660726        0.3597429573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7112505404        2.5462367588       -2.6651349027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1343 E=    -119.734653889936     steps=  117 RMS= 0.75791E-02 Markov E=    -120.276355928646     t=       84.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1344 E=    -119.697823301134     steps=   95 RMS= 0.75450E-02 Markov E=    -120.276355928646     t=       84.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1345 E=    -120.278020846534     steps=   53 RMS= 0.70646E-02 Markov E=    -120.276355928646     t=       84.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1346 E=    -120.268651725715     steps=   76 RMS= 0.76128E-02 Markov E=    -120.278020846534     t=       84.6
guidesymopt> initial guidesym value for identity orientation=    -20.30787697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10936261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38601220     iterations=    13 aa     0.521587       -0.749038E-01    -1.98047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96465055     iterations=     7 aa      2.33947        0.724924         1.02372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73128712     iterations=    12 aa     0.783073         1.46803       -0.582843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61018781     iterations=    12 aa     0.532971       -0.371016        0.707262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32278217     iterations=    11 aa    -0.150981        -1.54133        -1.48327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96465055     iterations=    15 aa     -1.51855        -2.26881        -1.34952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38601220     iterations=     8 aa     -1.78455        -2.02428       -0.112430E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38686628     iterations=    10 aa      1.45639        -1.65330         1.31241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96465055     iterations=    13 aa    -0.722699        0.574034        0.496240E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43715430     iterations=     9 aa    -0.568132       -0.122484         2.44143    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10936261     iterations=    12 aa      2.21822       -0.390088E-01   -0.784542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16519637     iterations=     8 aa      1.64984        -1.79985        0.774910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61018781     iterations=     9 aa     0.807305        0.302164         2.54743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34604187     iterations=    13 aa    -0.330872         1.96653        0.642469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96465055     iterations=     6 aa      2.18680       -0.578794        0.478304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41939990     iterations=     7 aa     -1.12926        -1.09353        -1.70561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56426558     iterations=    11 aa     0.869924        -2.25612         1.88044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41470890     iterations=     9 aa     -2.14535        0.393278E-01    -1.29525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77805535     iterations=    23 aa     0.399175        0.945191        0.735080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70723412     iterations=     9 aa      1.15512        0.299313         1.73356    
guidesymopt> BEST orientation guidesym value     -21.10936261     for aa      2.115131969        0.4370777474       -0.5359082082     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2686517     RMS=    0.7612811616E-02
guidesymcheck> mean and sd:         0.4827459801        0.3446461934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4889282935        0.3611103137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1347 E=    -120.034902961320     steps=   61 RMS= 0.70319E-02 Markov E=    -120.268651725715     t=       84.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1348 E=    -119.832023505145     steps=  114 RMS= 0.68397E-02 Markov E=    -120.268651725715     t=       84.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1349 E=    -119.480263116367     steps=  111 RMS= 0.72968E-02 Markov E=    -120.268651725715     t=       84.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1350 E=    -119.990856252417     steps=   55 RMS= 0.75781E-02 Markov E=    -120.268651725715     t=       84.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1351 E=    -119.776227225337     steps=   82 RMS= 0.69402E-02 Markov E=    -120.268651725715     t=       84.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1352 E=    -120.126757597683     steps=  142 RMS= 0.60652E-02 Markov E=    -120.268651725715     t=       85.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1353 E=    -120.082473215127     steps=   65 RMS= 0.57662E-02 Markov E=    -120.268651725715     t=       85.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1354 E=    -119.660065260945     steps=  150 RMS= 0.73087E-02 Markov E=    -120.268651725715     t=       85.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1355 E=    -119.121238554110     steps=   80 RMS= 0.67770E-02 Markov E=    -120.268651725715     t=       85.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1356 E=    -120.248441740658     steps=   57 RMS= 0.60300E-02 Markov E=    -120.268651725715     t=       85.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1357 E=    -120.201609602617     steps=   70 RMS= 0.73571E-02 Markov E=    -120.268651725715     t=       85.2
guidesymopt> initial guidesym value for identity orientation=    -20.39032646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23961638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69916551     iterations=     7 aa     0.859201        -1.42997        -1.55960    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63944296     iterations=    22 aa      1.62809        -1.15503       -0.294779E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05091903     iterations=    10 aa     -1.04746       -0.361277         1.91257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22656445     iterations=     8 aa    -0.197326        0.811939        0.539676    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23961638     iterations=    10 aa      1.52950        -2.33111        -1.55197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63735975     iterations=     6 aa     -2.15135        -1.18956         1.23299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48067652     iterations=    15 aa     0.846372        -1.11917       -0.274421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35484849     iterations=     9 aa     -1.76615       -0.604494        -2.30454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69916551     iterations=    12 aa     -1.68722       -0.123811        0.183411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18476430     iterations=     8 aa     0.558469        -2.01260        0.413419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69916551     iterations=    17 aa      1.39509        0.514224        0.654819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05091903     iterations=    13 aa     -1.04251       -0.500147         2.11585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44493044     iterations=    11 aa     -1.33088        -1.48172       -0.515348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50843772     iterations=    16 aa    -0.195112         3.04997       -0.620627E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23961638     iterations=    15 aa      1.61776        -2.21777        -1.53001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47845598     iterations=     8 aa    -0.138385       -0.827488        -2.69785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95701620     iterations=     8 aa     -2.20412       -0.376786       -0.683018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05091903     iterations=     9 aa      1.60748        -1.52123       -0.501923E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18476430     iterations=     7 aa      1.58872       -0.609592E-01    -2.65402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35488338     iterations=    10 aa      2.38279       -0.135458         1.50967    
guidesymopt> BEST orientation guidesym value     -21.23961638     for aa      2.198565654        0.1178407677       -0.6702604804     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2016096     RMS=    0.7357142743E-02
guidesymcheck> mean and sd:         0.4536765971        0.3472671182 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4526114760        0.3574337152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1358 E=    -119.570251447859     steps=   98 RMS= 0.47173E-02 Markov E=    -120.201609602617     t=       85.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1359 E=    -119.983535628540     steps=  114 RMS= 0.68480E-02 Markov E=    -120.201609602617     t=       85.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1360 E=    -118.480767175651     steps=   85 RMS= 0.79762E-02 Markov E=    -120.201609602617     t=       85.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1361 E=    -119.950889733378     steps=  115 RMS= 0.56823E-02 Markov E=    -120.201609602617     t=       85.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1362 E=    -119.194212291551     steps=  155 RMS= 0.60057E-02 Markov E=    -120.201609602617     t=       85.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1363 E=    -119.128353243504     steps=   71 RMS= 0.68957E-02 Markov E=    -120.201609602617     t=       85.6
guidesymopt> initial guidesym value for identity orientation=    -20.28324037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22447592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38810322     iterations=     9 aa    -0.135253       -0.573652         1.66878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59888185     iterations=     8 aa    -0.770743E-01   -0.211091        -2.71869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80165779     iterations=     6 aa    -0.975198         1.50129         1.05262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87207895     iterations=     5 aa      1.03446       -0.907490        -2.60352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25701806     iterations=     7 aa      1.84878        0.228110        0.100317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87207895     iterations=    16 aa      1.65225        -2.15253         1.42027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74618448     iterations=    13 aa    -0.998464        0.754569         2.69902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50694270     iterations=     9 aa    -0.569764E-01   -0.214536         1.49851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03422373     iterations=    12 aa      2.36732        0.295188        0.886700    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22447592     iterations=    13 aa      2.11689        0.542335       -0.488818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80165779     iterations=    13 aa     -1.45155         1.24349         1.44708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66539432     iterations=     8 aa      1.11913       -0.375682        0.444009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89241874     iterations=    10 aa     0.848072       -0.363902        0.742134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87207895     iterations=    14 aa    -0.203460        -2.29241        0.817629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28213201     iterations=    13 aa    -0.338751       -0.446326        -1.18186    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22447592     iterations=    14 aa    -0.618582       -0.793104        0.428794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74618448     iterations=     7 aa     -2.38576       -0.457251       -0.824686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37834033     iterations=    11 aa     0.745795         1.02505        -1.56217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26793232     iterations=    14 aa      1.01540         1.29128        0.302593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53440221     iterations=     9 aa     -1.68989       -0.323805        0.313643    
guidesymopt> BEST orientation guidesym value     -21.22447592     for aa    -0.6185816700       -0.7931044946        0.4287943678     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.1283532     RMS=    0.6895651318E-02
guidesymcheck> mean and sd:         0.4258165606        0.3364789981 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4203229200        0.3285688540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4183426451        1.7869212473       -3.2510582146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1364 E=    -119.105981441093     steps=   84 RMS= 0.68753E-02 Markov E=    -119.128353243504     t=       85.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1365 E=    -119.482145837292     steps=   97 RMS= 0.73801E-02 Markov E=    -119.128353243504     t=       85.8
guidesymopt> initial guidesym value for identity orientation=    -20.41701314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16302970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92459145     iterations=    16 aa      2.03769         2.09011        -1.24515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46079570     iterations=    11 aa    -0.445743        0.157031         1.09378    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16302970     iterations=    16 aa      1.49512         1.55689        0.842846E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16302970     iterations=    15 aa    -0.648295       -0.743569        0.222109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25424574     iterations=    15 aa     0.383996        0.786798E-01   -0.921133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46186989     iterations=    14 aa     -1.11089        -1.81029        -2.20085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57482307     iterations=    15 aa     -1.63302        -2.68393        0.243510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03271013     iterations=    19 aa      1.12830        0.730856         2.77016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12832681     iterations=    18 aa    -0.881654        0.346354        0.639538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82125240     iterations=    16 aa    -0.495672         1.11007         2.18512    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16302970     iterations=    17 aa    -0.611016       -0.777413        0.315546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92459145     iterations=     9 aa     0.414907       -0.706446       -0.581233    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16302970     iterations=    13 aa     0.759060        -1.14463         2.53411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12832681     iterations=    23 aa      2.31356        0.940577         1.11945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27500347     iterations=    11 aa     -2.07857        -1.04716        0.678603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66125062     iterations=     5 aa     0.117057       -0.251797         2.59519    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16302970     iterations=    12 aa    -0.836230       -0.527475       -0.311992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79934402     iterations=     7 aa     -2.49385         1.00541        -1.14495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92459145     iterations=     9 aa     0.318131         2.51856       -0.890525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16302970     iterations=    13 aa    -0.764365       -0.620708       -0.930588E-01
guidesymopt> BEST orientation guidesym value     -21.16302970     for aa    -0.9355246111       -0.3655123203       -0.6604432644     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4821458     RMS=    0.7380124882E-02
guidesymcheck> mean and sd:         0.4543794313        0.3174697602 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4750114110        0.3988250494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.4330119387        3.2398198455       -2.8818159303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1366 E=    -118.929876920065     steps=  104 RMS= 0.74527E-02 Markov E=    -119.482145837292     t=       85.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1367 E=    -119.793704672524     steps=   79 RMS= 0.60746E-02 Markov E=    -119.482145837292     t=       85.9
guidesymopt> initial guidesym value for identity orientation=    -19.95661670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96458106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76202996     iterations=    10 aa      1.51975        -2.28289         1.33772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40712993     iterations=    12 aa    -0.121140        -2.23755        -2.00450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76202996     iterations=    11 aa     -2.21586       -0.523236       -0.493733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68669811     iterations=    13 aa     -2.00936         1.28751        0.436994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19488361     iterations=    10 aa    -0.664186         1.58884         1.44464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76202996     iterations=    16 aa     -1.41179        -1.73723        0.216358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83881497     iterations=    12 aa     -1.17090       -0.192143         2.02735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41693030     iterations=    13 aa      2.09430        0.271542        -1.85457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56074727     iterations=    14 aa      1.19808        0.721526E-01     1.56732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51080229     iterations=    12 aa      1.13801         1.82045        0.835075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99866515     iterations=    10 aa      2.20545        -1.50302       -0.327470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64832744     iterations=    12 aa     -2.52192       -0.271297         1.10960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56074727     iterations=    10 aa      1.19319        0.954375         2.58724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76202996     iterations=    15 aa    -0.522552         1.10042         2.40911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76202996     iterations=    14 aa      1.00563       -0.122553        -1.49815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56074727     iterations=     8 aa      1.22821        0.255172         1.81747    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96458106     iterations=     8 aa    -0.210304       -0.953632         1.04140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83881497     iterations=    15 aa     -2.98831       -0.821592        -1.53560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30532448     iterations=    11 aa     0.132728        0.711012        -1.75381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68669811     iterations=    17 aa      2.92458        0.952672        -1.26123    
guidesymopt> BEST orientation guidesym value     -20.96458106     for aa     -1.039899418        0.8154928785        -2.620753098     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7937047     RMS=    0.6074578885E-02
guidesymcheck> mean and sd:         0.4532263679        0.3680806889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7510985249        1.7510985249       -3.3048725633
guidesymcheck> mean and sd:         0.4478735716        0.3314994347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5794716606        2.5690039031       -3.3675067766
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1368 E=    -119.742125102385     steps=  104 RMS= 0.58873E-02 Markov E=    -119.793704672524     t=       86.0
guidesymopt> initial guidesym value for identity orientation=    -19.88606949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11182564    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16894108     iterations=    22 aa      1.04411        -1.41501        -1.17692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01958264     iterations=     9 aa      2.89723       -0.784245       -0.104480    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51608526     iterations=     9 aa     0.789614         2.21932        0.896546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17004323     iterations=    11 aa     -2.10246        0.425727        -1.35104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08192831     iterations=    23 aa    -0.168470        0.225469         1.06875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09124526     iterations=    13 aa     0.706320         1.68393         1.87103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47064916     iterations=    21 aa     -1.43104        -2.02762        -1.19883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17004323     iterations=    17 aa    -0.298660        -1.93510        0.780729    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63059134     iterations=    16 aa     -1.42370        -1.73634        0.216238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16894108     iterations=    15 aa      1.31991         1.24275         1.36419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02784650     iterations=     9 aa    -0.275857        -3.00780       -0.419976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54024277     iterations=    10 aa     0.366612       -0.963506       -0.735029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74207383     iterations=     8 aa      1.29359        0.426340       -0.655454E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10180055     iterations=    13 aa      1.03449         2.80298       -0.856004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60314174     iterations=    16 aa    -0.373329       -0.824995        -1.93849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10180055     iterations=    10 aa     -2.04575        -1.95858        0.751054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16894108     iterations=     9 aa      1.01603        -1.44613        -1.21035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54024277     iterations=    10 aa      1.39674         2.16325        -1.37777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89442909     iterations=    11 aa     -2.10369       -0.359966        -1.35495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43283241     iterations=    15 aa     -1.14707         2.31021         1.20133    
guidesymopt> BEST orientation guidesym value     -20.63059134     for aa     -1.423695039        -1.736339575        0.2162379120     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7421251     RMS=    0.5887346079E-02
guidesymcheck> mean and sd:         0.4610242245        0.3131395818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4980059362        1.4980059362       -3.7019951737
guidesymcheck> mean and sd:         0.4539174891        0.3055249084 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1369 E=    -119.751695703149     steps=   77 RMS= 0.54930E-02 Markov E=    -119.742125102385     t=       86.1
guidesymopt> initial guidesym value for identity orientation=    -20.03122917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77102116    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70445865     iterations=    16 aa     -2.19842       -0.562811       -0.477502    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21075788     iterations=    10 aa    -0.162802         2.01680        -2.01092    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08358744     iterations=     7 aa     0.257170       -0.544217E-01    0.902529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13791682     iterations=     9 aa     -1.83744        -2.05386        0.314528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08499577     iterations=    12 aa      1.28387        0.574179         1.01704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58657980     iterations=     8 aa     0.680374       -0.467320        0.653806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37759380     iterations=     6 aa     0.507940         2.37144         1.05202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95525682     iterations=    11 aa    -0.105228        -1.62951        0.719526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13791682     iterations=     9 aa     0.903968E-01    0.524973         2.17220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08499577     iterations=    20 aa     -1.78894        0.268373        0.505634E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26969295     iterations=     9 aa     -1.69100        -1.76440         1.58947    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77102116     iterations=    10 aa     0.774470         1.12729        -2.65868    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77102116     iterations=    20 aa     0.519352        -2.23259       -0.715691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28554068     iterations=    11 aa     0.479142       -0.923479        0.983290E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37759380     iterations=     9 aa      1.53862         1.62474        0.506245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58657980     iterations=    10 aa     -2.23751        0.877123        0.559752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58657980     iterations=    15 aa     0.910767         1.20972         3.37262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10379535     iterations=    10 aa      2.31399        -1.82920        0.384893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70632505     iterations=     5 aa    -0.766904        0.606819        0.691846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28013292     iterations=    10 aa    -0.222952E-01     1.97425       -0.493740    
guidesymopt> BEST orientation guidesym value     -20.77102116     for aa     0.7744702861         1.127293590        -2.658679051     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7516957     RMS=    0.5492993904E-02
guidesymcheck> mean and sd:         0.4436203353        0.2916727693 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3869753161        1.3869753161       -3.1750226031
guidesymcheck> mean and sd:         0.4794365909        0.3614267256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.8776813950        2.3907724819       -3.3270871444
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1370 E=    -119.555941838102     steps=  168 RMS= 0.75870E-02 Markov E=    -119.751695703149     t=       86.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1371 E=    -119.727663966188     steps=   88 RMS= 0.78868E-02 Markov E=    -119.751695703149     t=       86.3
guidesymopt> initial guidesym value for identity orientation=    -19.79934260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62924021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62134469     iterations=    15 aa    -0.712637        0.797499       -0.588125E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49074078     iterations=    10 aa     0.817163        0.492802       -0.329604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95718074     iterations=    13 aa     0.737676        -1.58600        0.122404    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81766042     iterations=    15 aa     -1.10355        -1.30669       -0.641023E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26834115     iterations=     8 aa     -2.09246        0.667701        0.577179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83364851     iterations=    21 aa     -2.30040         1.62136        -1.92073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26834115     iterations=     9 aa    -0.612468        -1.13930        -2.24380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30732300     iterations=    22 aa      1.73468         1.55208       -0.218800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90813417     iterations=     8 aa     0.476334         1.71049       -0.208243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83149043     iterations=    11 aa     -2.30637         2.37212       -0.401790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81766042     iterations=    22 aa      1.33325        0.635670       -0.765630    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95718074     iterations=    11 aa     0.219500        -1.74542       -0.330825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80198269     iterations=     7 aa     0.391811        -1.64902        0.295236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95718074     iterations=     8 aa      1.60698        0.937276        -2.18770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26834115     iterations=    26 aa     0.215461E-01    -1.09308        -1.34834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14716535     iterations=     8 aa    -0.676321         1.12841         1.99903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49074078     iterations=     9 aa     -2.19761         1.34474        -1.26483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49074078     iterations=    18 aa      1.03156       -0.195955E-02    -1.32801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90813417     iterations=    12 aa    -0.959641         1.60961        0.945691    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62924021     iterations=     8 aa      1.43708        -1.71792       -0.150923    
guidesymopt> BEST orientation guidesym value     -20.62924021     for aa      1.437078580        -1.717920405       -0.1509225545     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7276640     RMS=    0.7886844792E-02
guidesymcheck> mean and sd:         0.4897888408        0.3629203907 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6891038385        1.6891038385       -3.3606369839
      22        1.7219092000        1.7219092000       -3.7452582766
guidesymcheck> suggest replacing atom       22 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1372 E=     -119.7176079742 steps=  133 RMS= 0.78011E-02                               t=       86.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1373 E=     -118.8647248419 steps=  112 RMS= 0.68838E-02                               t=       86.5
guidesymcheck> mean and sd:         0.4387237417        0.2681068792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1374 E=    -118.889769717501     steps=   98 RMS= 0.67032E-02 Markov E=    -119.727663966188     t=       86.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1375 E=    -119.406575431266     steps=  110 RMS= 0.67785E-02 Markov E=    -119.727663966188     t=       86.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1376 E=    -119.734039170742     steps=  145 RMS= 0.76215E-02 Markov E=    -119.727663966188     t=       86.7
guidesymopt> initial guidesym value for identity orientation=    -19.91641424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44295014    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73689234     iterations=    11 aa     0.387637         1.20712        -2.09536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83468954     iterations=    10 aa     -1.44513        0.111192        0.149688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69983084     iterations=    10 aa    -0.281208         1.85245       -0.786779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85678401     iterations=    13 aa    -0.381978         1.40196        0.744402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81903647     iterations=    10 aa     0.102265E-01     1.81537         1.18775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44295014     iterations=     8 aa     0.443992         2.58360        -1.05736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98184508     iterations=    16 aa     0.385181E-01   -0.168104        -2.10521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44295014     iterations=    15 aa     0.382348       -0.776718        -1.01881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06080384     iterations=     9 aa      1.72334        -1.48357        0.630033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44295014     iterations=    12 aa     0.125971         2.55692       -0.972147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44295014     iterations=    10 aa     0.857140        0.577864         2.16739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85553648     iterations=    14 aa     -1.56832         1.13910        0.719404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44295014     iterations=    12 aa     0.754194       -0.343398        0.271994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00382143     iterations=    10 aa     -1.28701         1.47912        0.986638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41492506     iterations=    15 aa      1.16388       -0.711451        -2.26655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44295014     iterations=     7 aa     -2.25080        0.622671        0.304055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98184508     iterations=    13 aa      3.27733       -0.118627E-01   -0.661553E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73689234     iterations=    12 aa      1.86667         1.94946         1.50258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32534477     iterations=     7 aa      1.56974        -1.92253         1.36278    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73689234     iterations=    17 aa      1.44016        -1.56600       -0.138976    
guidesymopt> BEST orientation guidesym value     -20.73689234     for aa      1.440158549        -1.565995387       -0.1389760864     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7340392     RMS=    0.7621460325E-02
guidesymcheck> mean and sd:         0.4253233199        0.3253133863 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4199246553        0.3251184172 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4962609315        2.7635241936       -3.3487859393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1377 E=    -119.881156706852     steps=   86 RMS= 0.79777E-02 Markov E=    -119.734039170742     t=       86.8
guidesymopt> initial guidesym value for identity orientation=    -20.02081029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45617526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96096019     iterations=     8 aa     -1.55988       -0.118135        0.431143E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06386635     iterations=    12 aa    -0.401228         1.24109        -1.66494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35510088     iterations=    16 aa    -0.136807         1.33084         1.58717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16546498     iterations=    13 aa      1.86401        0.992148        -1.46574    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93621413     iterations=     8 aa     0.159428         1.15432        -1.73330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36415333     iterations=     8 aa    -0.103849       -0.849485         2.01284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06386635     iterations=    10 aa     0.432992E-02     1.45976        -2.18549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84136725     iterations=    12 aa     -1.64057         2.31918       -0.754823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45617526     iterations=    12 aa    -0.684564        -1.03988        -2.83856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62877319     iterations=     9 aa    -0.936644       -0.134932        -1.02391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85756915     iterations=    11 aa     -1.95851        0.613938         1.17904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93936781     iterations=     8 aa     0.182874       -0.429544         1.48175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32709046     iterations=    22 aa      1.11766        0.812267E-01    -1.20951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00032490     iterations=    20 aa     -1.36956        -1.42705         1.34268    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87367647     iterations=     9 aa     0.331337         1.53972       -0.493053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62877319     iterations=    13 aa    -0.924920       -0.169101       -0.954181    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93621413     iterations=    12 aa    -0.863367E-01     1.09482        -1.35048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26014153     iterations=    11 aa    -0.604496         1.10968         1.95195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04803885     iterations=    14 aa     0.787284       -0.451986E-01    -1.69043    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93621413     iterations=    15 aa    -0.508405        0.885433       -0.550340    
guidesymopt> BEST orientation guidesym value     -20.93621413     for aa    -0.8633667263E-01     1.094822578        -1.350477067     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8811567     RMS=    0.7977674492E-02
guidesymcheck> mean and sd:         0.4023565377        0.3116696609 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3869103092        0.2994631675 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1378 E=    -120.132993145647     steps=   93 RMS= 0.79640E-02 Markov E=    -119.881156706852     t=       86.8
guidesymopt> initial guidesym value for identity orientation=    -19.77077094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31164724    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36700430     iterations=    13 aa     -1.26650        0.240444        -1.70065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31164724     iterations=    10 aa    -0.281664         1.08004         1.97689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93131673     iterations=     7 aa     0.692946        -1.63961         1.86361    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36700430     iterations=    11 aa    -0.753045E-01    -1.20818         1.29563    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36700430     iterations=    12 aa     -1.19125       -0.117679        -1.20675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20893861     iterations=    21 aa      1.49993         1.71719        0.216350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75152403     iterations=    10 aa     -2.40329       -0.235871         1.43514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72851809     iterations=     9 aa      1.41809       -0.646882        0.916328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31164724     iterations=    10 aa    -0.526405         1.08644         2.31994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81375519     iterations=     9 aa     -1.75253       -0.605693        0.465508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94170972     iterations=    15 aa     -2.02862       -0.519523E-01    -2.24930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31623857     iterations=     9 aa      1.27067        -1.67936       -0.158623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80378219     iterations=     8 aa     -2.23290       -0.670561        -1.97938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94170972     iterations=    15 aa    -0.838527        -1.27393       -0.860339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82009821     iterations=    12 aa    -0.982466        0.476237         2.48182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94170972     iterations=    12 aa     -1.61308         1.06742         1.49722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94170972     iterations=    13 aa     -2.37111        0.344864E-01     2.13199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31623857     iterations=    10 aa    -0.790613        0.676851        0.150831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75789175     iterations=    12 aa      1.66510        0.411152        0.392359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20893861     iterations=    15 aa     0.664695        -1.06980         2.69611    
guidesymopt> BEST orientation guidesym value     -20.36700430     for aa    -0.7530451930E-01    -1.208179612         1.295630777     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1329931     RMS=    0.7963957890E-02
guidesymcheck> mean and sd:         0.4568669642        0.3276897983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8470051492        1.8470051492       -3.3478211016
guidesymcheck> mean and sd:         0.4677145757        0.3637378291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2539289062        2.6892807790       -3.4910213647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1379 E=    -119.546025442885     steps=   74 RMS= 0.69336E-02 Markov E=    -120.132993145647     t=       86.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1380 E=    -118.181571295252     steps=  174 RMS= 0.64309E-02 Markov E=    -120.132993145647     t=       87.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1381 E=    -119.118047450400     steps=   96 RMS= 0.59039E-02 Markov E=    -120.132993145647     t=       87.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1382 E=    -119.939784679266     steps=  113 RMS= 0.63096E-02 Markov E=    -120.132993145647     t=       87.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1383 E=    -120.278581374194     steps=   84 RMS= 0.76158E-02 Markov E=    -120.132993145647     t=       87.2
guidesymopt> initial guidesym value for identity orientation=    -19.60463661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34413127    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46068637     iterations=    19 aa      1.58667        -1.34349        0.124663    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46068637     iterations=    10 aa      2.21711       -0.660421E-01    0.914268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91170658     iterations=    16 aa     -2.44333        0.906238        0.364825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95571335     iterations=    21 aa    -0.835620E-01    0.881175        -1.94241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10243416     iterations=     9 aa    -0.917201         1.36317         1.13887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78594509     iterations=    12 aa     -1.71877       -0.497428        0.665343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78594509     iterations=    11 aa     0.928473        -1.19549        -1.20507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24713776     iterations=    23 aa     -1.25092         1.89095       -0.213210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34413127     iterations=    10 aa     0.687791E-01     1.02142         1.41717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86377722     iterations=    21 aa     0.675290E-01   -0.224133         2.83635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78594509     iterations=    10 aa      1.31549       -0.499103       -0.310698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10243416     iterations=    16 aa    -0.608061         1.46557        0.832863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70581432     iterations=     8 aa     -2.10237         2.06810       -0.622568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86530406     iterations=    14 aa     0.327930        0.243248        -1.52164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96363410     iterations=    10 aa     -2.04060        0.549043        0.936402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86377722     iterations=    19 aa    -0.154752       -0.520078E-01   -0.232921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34413127     iterations=    11 aa     -2.22876         1.32099        -1.24347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91170658     iterations=     9 aa     0.496154       -0.313892        0.543555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24713776     iterations=    16 aa     -1.63661        -2.53292         1.39352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96363410     iterations=    12 aa     -1.56569         1.25616        0.425944    
guidesymopt> BEST orientation guidesym value     -20.46068637     for aa      2.217107057       -0.6604211665E-01    0.9142679310     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2785814     RMS=    0.7615811073E-02
guidesymcheck> mean and sd:         0.4801227172        0.3368675797 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266099607        0.2524212002 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1384 E=    -120.598926021143     steps=   88 RMS= 0.60950E-02 Markov E=    -120.278581374194     t=       87.3
guidesymopt> initial guidesym value for identity orientation=    -19.90820360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65931523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15495526     iterations=    12 aa    -0.456309        0.590054E-01     2.90986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52166035     iterations=    12 aa     0.120948E-01     2.36896       -0.718532    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83135350     iterations=    16 aa     0.918840         1.30250        -2.64768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52166035     iterations=    12 aa     -1.58377        -2.71100         1.39216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33216459     iterations=    14 aa     -1.90788         1.81527        0.348131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52166035     iterations=    13 aa     -1.02950         2.02397       -0.236428    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83135350     iterations=    18 aa    -0.619491        -2.32303        -1.34162    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92697448     iterations=     8 aa     -1.54644        -1.66753        0.106264    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92697448     iterations=    12 aa     0.165790        0.919563         1.24956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94941266     iterations=    13 aa      1.68395       -0.315940         2.52413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65931523     iterations=    14 aa     -1.93741         2.01617         1.47662    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92697448     iterations=     8 aa     0.498709        0.722429        0.457205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65931523     iterations=    11 aa      2.25399        -1.11689        -1.24016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65931523     iterations=     7 aa    -0.925152         2.33943         1.24038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52166035     iterations=     9 aa     -1.30845         1.84405       -0.809325E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10054353     iterations=    15 aa    -0.853177        -2.01941         1.53235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37702744     iterations=    14 aa     0.278559         1.44046       -0.203783    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92697448     iterations=    18 aa    -0.593469E-01    0.991973         1.68701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78687464     iterations=    18 aa      2.56076        0.666963        0.350425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15495526     iterations=    12 aa    -0.459595        0.546498E-01     2.92991    
guidesymopt> BEST orientation guidesym value     -20.92697448     for aa     0.4987087364        0.7224293531        0.4572045037     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5989260     RMS=    0.6095036638E-02
guidesymcheck> mean and sd:         0.4382078317        0.3883940598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4610148030        2.4610148030       -3.7088702276
guidesymcheck> mean and sd:         0.4160965746        0.3150245384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5796535783        4.0406683813       -3.7088702276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1385 E=    -119.609031802810     steps=   89 RMS= 0.77317E-02 Markov E=    -120.598926021143     t=       87.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1386 E=    -120.443643268384     steps=   96 RMS= 0.72273E-02 Markov E=    -120.598926021143     t=       87.4
guidesymopt> initial guidesym value for identity orientation=    -19.97656912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94989077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34991194     iterations=    15 aa    -0.371388        0.151421         1.15057    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38514182     iterations=    13 aa     0.462923        -2.91382        -1.45316    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94989077     iterations=    11 aa    -0.724841        0.856323       -0.442610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49553636     iterations=     8 aa     -1.34640        -2.05171         1.98690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48438755     iterations=    14 aa    -0.395428        -3.11052         1.64686    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01640701     iterations=    18 aa     -1.43163       -0.672133        -3.20826    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13895832     iterations=    36 aa    -0.314876         1.03106         2.06122    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13895832     iterations=    13 aa     -2.40140        0.100299       -0.804034    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13895832     iterations=    16 aa     -2.03341        -1.03135       -0.296813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18506120     iterations=    11 aa     -1.03879       -0.909384       -0.147276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41270258     iterations=     9 aa      1.44781        0.521967         1.90343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21098314     iterations=     8 aa      2.59120         1.40124        0.103070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32424706     iterations=     8 aa      1.74506       -0.226336       -0.536347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34991194     iterations=     8 aa     0.610333E-01    0.411885        -1.47693    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13895832     iterations=    19 aa     0.328727E-01    0.970324         1.46253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06721131     iterations=     8 aa     0.105314       -0.131077        0.560365E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28514093     iterations=    16 aa     -1.45540        -2.59039        0.390027E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13895832     iterations=    10 aa    -0.445332         1.03491         2.25635    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13895832     iterations=    11 aa    -0.254921        -2.36286        0.731164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22256208     iterations=    14 aa     -1.26875         1.52322        -1.25677    
guidesymopt> BEST orientation guidesym value     -21.13895832     for aa    -0.3148759433         1.031058409         2.061221154     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4436433     RMS=    0.7227338232E-02
guidesymcheck> mean and sd:         0.3898830168        0.3470282822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.8846959139        1.8846959139       -3.7573127360
guidesymcheck> mean and sd:         0.3792695366        0.3038904227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4346764205        2.0852977912       -3.4838625346
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1387 E=    -120.294336536689     steps=   78 RMS= 0.40692E-02 Markov E=    -120.443643268384     t=       87.5
guidesymopt> initial guidesym value for identity orientation=    -20.10690302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86071963    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29984902     iterations=     9 aa     -2.11224       -0.876016       -0.372862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58618397     iterations=     6 aa     -2.11886       -0.946792         1.11131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07961173     iterations=    10 aa    -0.668156        0.771275       -0.192248    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29984902     iterations=    13 aa     0.368870        0.827200        0.756841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09033079     iterations=    10 aa     0.506198       -0.749094       -0.154791    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29984902     iterations=    12 aa     -2.21272         1.51191        -1.23349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57757022     iterations=    10 aa     0.849763         1.25907       -0.750505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44435936     iterations=    11 aa      1.55152       -0.932068E-01   -0.456214E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07961173     iterations=     7 aa      1.03153         1.12280        -2.72992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67050622     iterations=    11 aa     0.421322       -0.629970       -0.755741    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29984902     iterations=    25 aa    -0.445312        -2.30650        0.657506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86071963     iterations=    24 aa     -1.54779         2.13352         1.50288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09033079     iterations=    17 aa      1.09679        0.516826         2.43015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86071963     iterations=    17 aa     -1.11167       -0.834279E-01    -1.19301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37941068     iterations=     8 aa    -0.176787         1.21828        0.392700E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62566896     iterations=     9 aa      1.96258        0.969897        0.104161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62566896     iterations=    11 aa    -0.219534        -1.10154         1.83650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44435936     iterations=    10 aa      1.26520        -1.06372        -1.04102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09033079     iterations=    20 aa     -1.25718         1.85389       -0.884322E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67050622     iterations=    11 aa     -2.35179        0.596254        0.310275    
guidesymopt> BEST orientation guidesym value     -21.29984902     for aa     -2.112240349       -0.8760156923       -0.3728615647     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2943365     RMS=    0.4069159486E-02
guidesymcheck> mean and sd:         0.3763162585        0.3525275094 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5546988664        1.5546988664       -3.4140350999
      13        1.9895973730        1.9895973730       -3.4071241272
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1388 E=     -120.2816251380 steps=  100 RMS= 0.75113E-02                               t=       87.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1389 E=     -119.9855430026 steps=  102 RMS= 0.64637E-02                               t=       87.7
guidesymcheck> mean and sd:         0.4097085267        0.4618965212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.8889708127        4.8785681858       -3.2239115398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1390 E=    -119.419441137135     steps=   70 RMS= 0.71530E-02 Markov E=    -120.294336536689     t=       87.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1391 E=    -120.258998208542     steps=   69 RMS= 0.73068E-02 Markov E=    -120.294336536689     t=       87.8
guidesymopt> initial guidesym value for identity orientation=    -20.12913573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86757149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26222719     iterations=    10 aa    -0.375294         1.03114         2.14049    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26222719     iterations=    13 aa     -2.18442         1.61165        -1.25689    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26222719     iterations=    22 aa     -2.35050         1.08201        -1.12969    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26222719     iterations=    15 aa      2.02433        -2.02571         1.34655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15874209     iterations=     7 aa     -2.95376       -0.435543       -0.641947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03427221     iterations=    11 aa      1.65028       -0.323383         1.61165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08592383     iterations=     8 aa    -0.155809        -2.05654         1.50804    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26222719     iterations=    14 aa    -0.720348         1.00973         2.61176    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26222719     iterations=    30 aa     0.271401E-02    0.977135         1.50460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47788383     iterations=    19 aa    -0.385498        -1.59602       -0.258254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25268263     iterations=     9 aa     -1.56876         2.80881        0.261908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54860467     iterations=    13 aa     -1.47784        -1.87179         1.90095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03683001     iterations=    14 aa     -1.15383       -0.438664         2.00781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68174672     iterations=     9 aa    -0.695191         2.43001       -0.632152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45551739     iterations=     8 aa    -0.621661         1.83798        -1.80118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47788383     iterations=     9 aa     -1.15790        -1.29217       -0.999859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86757149     iterations=    21 aa     0.608748        -1.06117         2.42060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07182400     iterations=    10 aa      2.21655         1.79060        -1.36498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09579850     iterations=     8 aa      1.82281        0.770920        0.547005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07182400     iterations=    19 aa     0.877224       -0.318342        0.971885    
guidesymopt> BEST orientation guidesym value     -21.26222719     for aa     -2.184418421         1.611651702        -1.256890336     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2589982     RMS=    0.7306838680E-02
guidesymcheck> mean and sd:         0.3797475342        0.3631150526 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5694516818        1.5694516818       -3.4325876577
      13        2.0628005519        2.0628005519       -3.4646478948
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1392 E=     -118.9623414820 steps=  125 RMS= 0.50564E-02                               t=       87.9
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1393 E=     -119.2529123128 steps=   82 RMS= 0.70986E-02                               t=       87.9
guidesymcheck> mean and sd:         0.4116105468        0.4588602477 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8457043514        2.0728126017       -3.8145630130
      13        2.7616955222        4.8244960741       -3.5785991973
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1394 E=     -119.3118040514 steps=   67 RMS= 0.62775E-02                               t=       88.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1395 E=     -119.7044875990 steps=  107 RMS= 0.60103E-02                               t=       88.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1396 E=    -119.456285280345     steps=  152 RMS= 0.63015E-02 Markov E=    -120.258998208542     t=       88.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1397 E=    -120.471704071895     steps=  106 RMS= 0.69402E-02 Markov E=    -120.258998208542     t=       88.2
guidesymopt> initial guidesym value for identity orientation=    -20.02751480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76835869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52102654     iterations=    19 aa      1.84664        0.250298        -1.94420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20566797     iterations=     8 aa     -1.31286        0.129657       -0.515291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00701502     iterations=    10 aa    -0.886657         1.35249        -1.21046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55431514     iterations=    13 aa      1.63066         2.46963        -1.08056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55431514     iterations=     7 aa     0.364933E-01   -0.813760        -1.82153    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16560570     iterations=    13 aa    -0.438068         1.04202         2.27757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99113330     iterations=    11 aa    -0.834926E-01    -1.31730        -2.64777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01575102     iterations=     7 aa    -0.353442E-02     2.33367       -0.722164    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16560570     iterations=     8 aa    -0.899457        -2.12457        0.461482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52102654     iterations=     8 aa     0.388436        -1.65168        0.607166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32738260     iterations=    12 aa    -0.699964        0.372370E-01     1.90107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76835869     iterations=     9 aa     0.284488         2.37698        0.716141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76835869     iterations=    15 aa      1.79812        -2.29413        -1.33274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01575102     iterations=    18 aa    -0.415645         2.24660       -0.538202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86035857     iterations=     8 aa    -0.504092        0.869976       -0.501090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38812893     iterations=     8 aa    -0.446811E-01    0.307443       -0.914321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55431514     iterations=    10 aa     0.169277       -0.754946        -1.48958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20566797     iterations=     6 aa    -0.987165         1.19999        -1.80528    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16560570     iterations=    13 aa     0.676771        0.558776       -0.742835E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86035857     iterations=    15 aa     -1.12367        -2.26761        -1.30620    
guidesymopt> BEST orientation guidesym value     -21.16560570     for aa    -0.8994574267        -2.124568274        0.4614823054     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4717041     RMS=    0.6940156016E-02
guidesymcheck> mean and sd:         0.3902075055        0.3689247794 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.6020354239        1.6020354239       -3.4416769769
      13        2.0239097243        2.0239097243       -3.3115919331
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1398 E=     -120.2958315881 steps=  102 RMS= 0.52655E-02                               t=       88.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1399 E=     -119.4987186007 steps=  119 RMS= 0.73265E-02                               t=       88.3
guidesymcheck> mean and sd:         0.4401599040        0.5167102250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.2079227891        5.2318325134       -2.7936951654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1400 E=    -119.968248497619     steps=   90 RMS= 0.67193E-02 Markov E=    -120.471704071895     t=       88.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1401 E=    -119.662606833299     steps=  137 RMS= 0.64544E-02 Markov E=    -120.471704071895     t=       88.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1402 E=    -120.622125106382     steps=  116 RMS= 0.76331E-02 Markov E=    -120.471704071895     t=       88.5
guidesymopt> initial guidesym value for identity orientation=    -19.73933393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55019688    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83931443     iterations=     9 aa    -0.738131E-01    -2.36482        0.807969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80651002     iterations=     7 aa    -0.561376        0.136036         2.75687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96409285     iterations=    14 aa      1.55118       -0.263562       -0.232933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53251936     iterations=     7 aa      1.43470        -1.42421       -0.233583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06292947     iterations=     7 aa     -3.06934       -0.943526       -0.490170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55019688     iterations=    14 aa     -2.49467        -1.57986        -1.63829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58848689     iterations=    17 aa    -0.162913        -1.12400         1.29289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75969360     iterations=     5 aa    -0.849238        -1.20933        -1.34852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53251936     iterations=    10 aa      1.44208        -1.41609       -0.226712    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19912873     iterations=     9 aa     -1.77692        0.489977        0.477956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58848689     iterations=    17 aa      2.07663        0.527077       -0.550029    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83931443     iterations=    13 aa     -2.27298       -0.407729       -0.629665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95258808     iterations=     9 aa      1.78610        0.294027       -0.102120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52445905     iterations=     9 aa     0.196693E-01     2.34885       -0.749021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52445905     iterations=    18 aa     0.447291         2.37340       -0.915701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55019688     iterations=    13 aa      2.27986        0.420189         1.07647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61344492     iterations=     7 aa     -1.23547        0.250190        -2.89271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19912873     iterations=    18 aa     -1.90765       -0.310813E-01    0.869722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01483651     iterations=    13 aa     0.663087         1.71329       -0.318011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19912873     iterations=    24 aa     -1.92018       -0.653160         1.27349    
guidesymopt> BEST orientation guidesym value     -20.83931443     for aa     -2.272981471       -0.4077291007       -0.6296650579     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6221251     RMS=    0.7633081365E-02
guidesymcheck> mean and sd:         0.4048345376        0.3633147818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.2097207445        2.2097207445       -3.5141395424
guidesymcheck> mean and sd:         0.4441335424        0.4632801723 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.8941351354        5.1038558799       -3.5141395424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1403 E=    -120.462706669307     steps=  123 RMS= 0.70343E-02 Markov E=    -120.622125106382     t=       88.6
guidesymopt> initial guidesym value for identity orientation=    -19.60758871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33802434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55737942     iterations=     8 aa    -0.968204         1.43225        0.160002    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34929835     iterations=     6 aa      1.00488        0.840491         2.71499    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61353199     iterations=    20 aa     -1.33303        -1.84513        0.200517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33802434     iterations=    18 aa      1.85367       -0.875053        0.206702    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34929835     iterations=    31 aa      1.53933         2.20498        -1.27000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57459530     iterations=     9 aa     0.123928         2.25380        0.896462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82490642     iterations=     7 aa     -2.96612       -0.410661       -0.582843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04831077     iterations=    15 aa     -2.45065       -0.569525       -0.928540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10367218     iterations=     7 aa     0.287255         2.13770        -1.53364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10367218     iterations=    17 aa      1.30048        0.993112         1.96379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33802434     iterations=     8 aa     -1.05219        -1.07818         2.42846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57459530     iterations=    15 aa    -0.492636         2.32383         1.15897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84319214     iterations=    12 aa    -0.322742        0.976620E-02     2.48586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97567656     iterations=     6 aa     -1.09503         1.19718         1.41946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91721544     iterations=    25 aa    -0.747041         1.93082        -2.28866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34929835     iterations=     9 aa    -0.510670        -1.02967        -2.24855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84313717     iterations=    12 aa      1.11361         1.37231       -0.862341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34929835     iterations=     9 aa     0.292557       -0.878397       -0.828979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88283070     iterations=    17 aa      2.51301         1.71792        0.674550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97567656     iterations=     8 aa     0.658664         1.31496       -0.520343    
guidesymopt> BEST orientation guidesym value     -20.61353199     for aa     -1.333025932        -1.845125185        0.2005169013     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4627067     RMS=    0.7034346992E-02
guidesymcheck> mean and sd:         0.4342892325        0.3191704779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5466143039        1.5466143039       -3.3116944107
guidesymcheck> mean and sd:         0.4252901779        0.3041305854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3528895422        2.8995038462       -3.3116944107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1404 E=    -119.393843731071     steps=   90 RMS= 0.52053E-02 Markov E=    -120.462706669307     t=       88.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1405 E=    -120.194849080622     steps=   87 RMS= 0.75375E-02 Markov E=    -120.462706669307     t=       88.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1406 E=    -120.160906768169     steps=  108 RMS= 0.79786E-02 Markov E=    -120.462706669307     t=       88.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1407 E=    -120.302410892705     steps=  114 RMS= 0.73743E-02 Markov E=    -120.462706669307     t=       88.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1408 E=    -119.461141128356     steps=   97 RMS= 0.77282E-02 Markov E=    -120.462706669307     t=       88.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1409 E=    -120.875896314615     steps=   73 RMS= 0.74563E-02 Markov E=    -120.462706669307     t=       89.0
guidesymopt> initial guidesym value for identity orientation=    -19.83253248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99637717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10664082     iterations=    13 aa    -0.865944        0.698608        -1.78863    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43444311     iterations=    18 aa     0.550419        -1.24308         2.20614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01462801     iterations=    24 aa      1.78501        -1.03083         1.67523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80916415     iterations=     7 aa    -0.402034         2.06239        -1.91089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32085404     iterations=    13 aa      2.26340        0.700798         1.08892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81951527     iterations=    10 aa     -2.70562        0.486645        0.617836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22754979     iterations=     6 aa    -0.267264        -1.22554        -2.03264    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54120512     iterations=     9 aa     0.463400        0.705582        0.439728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32085404     iterations=    15 aa    -0.917723        -1.27671         2.85554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43444311     iterations=    13 aa      1.21203        -1.13546         2.83009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43444311     iterations=    14 aa     0.813732E-01    -1.19971         1.61231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43161442     iterations=    23 aa     -1.25917        -2.97751         1.42935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63988392     iterations=     8 aa    -0.815968        -1.02791        -1.77357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43161442     iterations=    10 aa    -0.173673         2.31127       -0.680465    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54120512     iterations=    11 aa     -2.06520        -1.06129       -0.286554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.46064749     iterations=     6 aa     -1.90996         1.70388        0.765820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73826093     iterations=     9 aa     0.541772        0.156722        -2.44852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54009828     iterations=    14 aa      1.41591        -1.59910         2.13037    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43161442     iterations=    20 aa    -0.952464         2.03029       -0.299583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43444311     iterations=    14 aa      1.97329        0.759750       -0.446630    
guidesymopt> BEST orientation guidesym value     -20.54120512     for aa     0.4633995050        0.7055822510        0.4397275369     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8758963     RMS=    0.7456258078E-02
guidesymcheck> mean and sd:         0.4753695967        0.4504773805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.9684029680        2.9684029680       -3.7147690559
guidesymcheck> mean and sd:         0.4654313559        0.4390119784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.9781952981        5.9465982661       -3.7147690559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1410 E=    -120.755890090606     steps=   54 RMS= 0.79462E-02 Markov E=    -120.875896314615     t=       89.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1411 E=    -120.183343397638     steps=   78 RMS= 0.61577E-02 Markov E=    -120.875896314615     t=       89.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1412 E=    -120.685537940340     steps=  104 RMS= 0.73675E-02 Markov E=    -120.875896314615     t=       89.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1413 E=    -120.632785103240     steps=  107 RMS= 0.77487E-02 Markov E=    -120.875896314615     t=       89.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1414 E=    -119.657324924435     steps=   92 RMS= 0.75809E-02 Markov E=    -120.875896314615     t=       89.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1415 E=    -120.242017057038     steps=   83 RMS= 0.57818E-02 Markov E=    -120.875896314615     t=       89.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1416 E=    -120.878773923639     steps=   76 RMS= 0.75630E-02 Markov E=    -120.875896314615     t=       89.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1417 E=    -119.552552113215     steps=  120 RMS= 0.64266E-02 Markov E=    -120.878773923639     t=       89.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1418 E=    -120.878908221324     steps=   66 RMS= 0.79610E-02 Markov E=    -120.878773923639     t=       89.4
guidesymopt> initial guidesym value for identity orientation=    -19.78616534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28549461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68248877     iterations=    15 aa     -1.06400        -1.92084        -1.50392    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55954425     iterations=    15 aa     0.942681       -0.127722        -1.62750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55954425     iterations=    11 aa     0.875647        0.141768        -1.08049    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28549461     iterations=    13 aa    -0.943954        -2.34641        -1.32094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72129064     iterations=    13 aa     0.862259        -1.32835         1.09795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45175554     iterations=    24 aa     0.417104         2.14977        0.740284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38916559     iterations=    13 aa     0.577236       -0.703950       -0.270052E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83972844     iterations=     8 aa    -0.850994E-01   -0.258185         1.86310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02353297     iterations=     8 aa     -1.68597        -2.36144         1.01879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45175554     iterations=    21 aa    -0.931902       -0.494143       -0.477069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97351184     iterations=     9 aa     0.707444        0.838778         2.05122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72129064     iterations=    10 aa      1.52777       -0.920856         1.77179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07797699     iterations=     8 aa    -0.577284       -0.490510E-01     2.04800    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55954425     iterations=     7 aa     0.851692       -0.980842        -2.90372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60385722     iterations=    15 aa      1.85197       -0.889394E-01    0.130716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38916559     iterations=    11 aa    -0.139313         2.31987       -0.680533    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55954425     iterations=    18 aa     0.776987        0.354379       -0.580181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83782031     iterations=     9 aa     -1.29016        -1.23722        -1.34300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28549461     iterations=    16 aa      1.37801        -1.64775       -0.219774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45175554     iterations=     7 aa     0.369994E-01    -1.16889         1.53057    
guidesymopt> BEST orientation guidesym value     -20.55954425     for aa     0.9426806303       -0.1277218826        -1.627497151     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8789082     RMS=    0.7961017572E-02
guidesymcheck> mean and sd:         0.4431851093        0.3322630855 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4433430396        0.3405353166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5567095922        2.5769173080       -3.7188282062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1419 E=    -118.814639355774     steps=  127 RMS= 0.61489E-02 Markov E=    -120.878908221324     t=       89.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1420 E=    -120.084920495549     steps=  118 RMS= 0.72399E-02 Markov E=    -120.878908221324     t=       89.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1421 E=    -120.672949233436     steps=   68 RMS= 0.52148E-02 Markov E=    -120.878908221324     t=       89.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1422 E=    -120.876426027598     steps=   71 RMS= 0.68184E-02 Markov E=    -120.878908221324     t=       89.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1423 E=    -120.633590808771     steps=   73 RMS= 0.75271E-02 Markov E=    -120.876426027598     t=       89.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1424 E=    -120.256499414420     steps=   89 RMS= 0.46571E-02 Markov E=    -120.876426027598     t=       89.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1425 E=    -120.988486341019     steps=   60 RMS= 0.70859E-02 Markov E=    -120.876426027598     t=       89.8
guidesymopt> initial guidesym value for identity orientation=    -19.59463806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28799920    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92036482     iterations=    12 aa     0.902603         2.07069        -1.42717    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44248293     iterations=     7 aa     0.453193        -1.18863         2.13231    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44248293     iterations=    13 aa     0.469858        -1.18880         2.15289    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44248293     iterations=    19 aa    -0.521764       -0.883384        0.536842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21973664     iterations=    19 aa     -1.51244         1.62453        0.571697E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99238639     iterations=    14 aa     -1.75896         1.60398        0.230926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.53674099     iterations=     7 aa     -1.35510       -0.928921       -0.270042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95658227     iterations=    15 aa     -2.45800       -0.164342        -1.13671    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47547676     iterations=    20 aa     0.956258       -0.391844        -2.14948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92092581     iterations=    14 aa      1.08265       -0.214188E-01    -2.24066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10136087     iterations=    20 aa     -2.02894         1.22310        -1.42571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95658227     iterations=     9 aa      1.25989       -0.207832        -2.38030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61930913     iterations=    10 aa     0.149489        -1.53351        0.283769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28799920     iterations=    14 aa      2.27262        0.496627         1.04442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62796346     iterations=     8 aa     -1.76416        0.336187        -2.47901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50594457     iterations=    12 aa    -0.261760         1.02414        -2.43528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28799920     iterations=    25 aa      2.22279       -0.103766        0.772621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44248293     iterations=    21 aa     0.114022        -1.15396         1.67230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44248293     iterations=     6 aa    -0.184629         2.31598         1.01462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10136087     iterations=     6 aa     -1.33596        -1.49808        0.215630    
guidesymopt> BEST orientation guidesym value     -20.47547676     for aa     0.9562581856       -0.3918443014        -2.149479060     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9884863     RMS=    0.7085862695E-02
guidesymcheck> mean and sd:         0.4389920155        0.3167389365 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4404372452        0.3223058840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4859647808        2.6398601135       -3.6675661100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1426 E=    -120.464509581065     steps=   65 RMS= 0.57423E-02 Markov E=    -120.988486341019     t=       89.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1427 E=    -119.724235775931     steps=   80 RMS= 0.51693E-02 Markov E=    -120.988486341019     t=       89.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1428 E=    -120.128241390531     steps=  117 RMS= 0.78801E-02 Markov E=    -120.988486341019     t=       90.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1429 E=    -120.613628411400     steps=   59 RMS= 0.72778E-02 Markov E=    -120.988486341019     t=       90.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1430 E=    -120.601751478503     steps=  114 RMS= 0.73870E-02 Markov E=    -120.988486341019     t=       90.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1431 E=    -120.632843183659     steps=   83 RMS= 0.73342E-02 Markov E=    -120.988486341019     t=       90.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1432 E=    -120.873992152680     steps=  106 RMS= 0.63278E-02 Markov E=    -120.988486341019     t=       90.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1433 E=    -119.639741624954     steps=  130 RMS= 0.64399E-02 Markov E=    -120.988486341019     t=       90.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1434 E=    -120.583875741739     steps=   81 RMS= 0.69206E-02 Markov E=    -120.988486341019     t=       90.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1435 E=    -120.448671344313     steps=   91 RMS= 0.47228E-02 Markov E=    -120.988486341019     t=       90.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1436 E=    -119.500172176045     steps=   70 RMS= 0.74439E-02 Markov E=    -120.988486341019     t=       90.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1437 E=    -120.545185453787     steps=  111 RMS= 0.78542E-02 Markov E=    -120.988486341019     t=       90.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1438 E=    -121.001058803249     steps=   68 RMS= 0.71837E-02 Markov E=    -120.988486341019     t=       90.5
guidesymopt> initial guidesym value for identity orientation=    -19.61506100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27336038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10106204     iterations=    20 aa    -0.135636E-01     2.24036        -2.14149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86302346     iterations=     5 aa     0.167516       -0.463508         2.88106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13120324     iterations=    11 aa      1.06583        0.222648         1.87527    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39375998     iterations=    13 aa     -1.12718        0.170067        -1.57677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77536710     iterations=    20 aa     -1.71423       -0.843914        0.325088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76238121     iterations=     8 aa     0.102814       -0.546434E-01    -1.81461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27336038     iterations=     9 aa     0.234331         1.33618        -2.10971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27336038     iterations=     7 aa      2.04425       -0.427573        0.416049    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39375998     iterations=     8 aa      1.77583         1.18466       -0.157590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27336038     iterations=    10 aa    -0.410442         1.08014        -1.18629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27336038     iterations=     9 aa      2.13801        0.632771E-01    0.696643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82829102     iterations=    11 aa     -1.00565         1.55113       -0.610530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13120324     iterations=    11 aa     -2.05499        0.930862        0.425412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13120324     iterations=    13 aa     0.748842         1.64858         3.38181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27336038     iterations=     8 aa      1.71478         1.86574         1.48856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84472555     iterations=    12 aa     0.366178         1.38443       -0.161793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82829102     iterations=     7 aa     -1.53740        0.947138        0.163871E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81603353     iterations=     9 aa    -0.278361         1.32196       -0.866355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27336038     iterations=     8 aa     -1.20362        -2.34336        -1.57444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89073261     iterations=     8 aa     0.290400        -2.24400        -1.85232    
guidesymopt> BEST orientation guidesym value     -20.39375998     for aa      1.775833856         1.184658111       -0.1575898480     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0010588     RMS=    0.7183700703E-02
guidesymcheck> mean and sd:         0.4875098037        0.4237648534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.9635390472        2.9635390472       -3.7098291751
guidesymcheck> mean and sd:         0.4605672125        0.3860312051 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6506599287        2.3744007447       -3.3994130772
      13        2.5121252744        5.4756643216       -3.7098291751
guidesymcheck> suggest replacing atom       13 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1439 E=     -119.7327004180 steps=   88 RMS= 0.48388E-02                               t=       90.6
guidesymcheck> suggest replacing atom       15 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1440 E=     -119.3538641484 steps=   73 RMS= 0.72263E-02                               t=       90.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1441 E=    -118.568635955568     steps=   77 RMS= 0.73958E-02 Markov E=    -121.001058803249     t=       90.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1442 E=    -120.466300360639     steps=  117 RMS= 0.74060E-02 Markov E=    -121.001058803249     t=       90.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1443 E=    -121.000169913295     steps=   45 RMS= 0.71435E-02 Markov E=    -121.001058803249     t=       90.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1444 E=    -120.470061253953     steps=   59 RMS= 0.69995E-02 Markov E=    -121.000169913295     t=       90.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1445 E=    -119.659806132832     steps=   79 RMS= 0.66290E-02 Markov E=    -121.000169913295     t=       90.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1446 E=    -120.206381960922     steps=  130 RMS= 0.79186E-02 Markov E=    -121.000169913295     t=       91.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1447 E=    -121.002690278303     steps=   73 RMS= 0.60606E-02 Markov E=    -121.000169913295     t=       91.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1448 E=    -121.002272354440     steps=   57 RMS= 0.60932E-02 Markov E=    -121.002690278303     t=       91.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1449 E=    -119.796195916161     steps=   95 RMS= 0.75062E-02 Markov E=    -121.002272354440     t=       91.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1450 E=    -119.950093378016     steps=   70 RMS= 0.58513E-02 Markov E=    -121.002272354440     t=       91.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1451 E=    -119.913949827224     steps=  106 RMS= 0.64121E-02 Markov E=    -121.002272354440     t=       91.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1452 E=    -120.523843864943     steps=  100 RMS= 0.77052E-02 Markov E=    -121.002272354440     t=       91.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1453 E=    -119.559269267152     steps=  108 RMS= 0.75266E-02 Markov E=    -121.002272354440     t=       91.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1454 E=    -120.562769927223     steps=  103 RMS= 0.72532E-02 Markov E=    -121.002272354440     t=       91.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1455 E=    -120.433709879514     steps=   69 RMS= 0.70050E-02 Markov E=    -121.002272354440     t=       91.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1456 E=    -119.555821273695     steps=  155 RMS= 0.73376E-02 Markov E=    -121.002272354440     t=       91.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1457 E=    -119.690605352445     steps=   91 RMS= 0.55111E-02 Markov E=    -121.002272354440     t=       91.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1458 E=    -120.670655117521     steps=   97 RMS= 0.66172E-02 Markov E=    -121.002272354440     t=       91.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1459 E=    -119.851725829070     steps=   80 RMS= 0.50564E-02 Markov E=    -121.002272354440     t=       91.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1460 E=    -120.514948898777     steps=   58 RMS= 0.70418E-02 Markov E=    -121.002272354440     t=       91.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1461 E=    -120.633758065066     steps=   52 RMS= 0.79239E-02 Markov E=    -121.002272354440     t=       91.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1462 E=    -120.311260035525     steps=   99 RMS= 0.50279E-02 Markov E=    -121.002272354440     t=       91.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1463 E=    -121.000949166355     steps=   69 RMS= 0.72319E-02 Markov E=    -121.002272354440     t=       91.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1464 E=    -120.515492934423     steps=   96 RMS= 0.77370E-02 Markov E=    -121.000949166355     t=       91.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1465 E=    -120.305706452967     steps=   73 RMS= 0.79297E-02 Markov E=    -121.000949166355     t=       91.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1466 E=    -119.264465048159     steps=   63 RMS= 0.55761E-02 Markov E=    -121.000949166355     t=       91.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1467 E=    -120.040937819882     steps=  116 RMS= 0.76785E-02 Markov E=    -121.000949166355     t=       92.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1468 E=    -119.913766430612     steps=  103 RMS= 0.57456E-02 Markov E=    -121.000949166355     t=       92.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1469 E=    -121.001299217135     steps=   58 RMS= 0.59682E-02 Markov E=    -121.000949166355     t=       92.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1470 E=    -120.565647709078     steps=   70 RMS= 0.71523E-02 Markov E=    -121.001299217135     t=       92.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1471 E=    -121.000163478525     steps=   80 RMS= 0.73165E-02 Markov E=    -121.001299217135     t=       92.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1472 E=    -120.567889704810     steps=   88 RMS= 0.63823E-02 Markov E=    -121.000163478525     t=       92.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1473 E=    -120.658449975830     steps=  121 RMS= 0.51546E-02 Markov E=    -121.000163478525     t=       92.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1474 E=    -119.524525211879     steps=  107 RMS= 0.70675E-02 Markov E=    -121.000163478525     t=       92.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1475 E=    -121.000835720233     steps=   52 RMS= 0.78272E-02 Markov E=    -121.000163478525     t=       92.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1476 E=    -120.147094980055     steps=  160 RMS= 0.77655E-02 Markov E=    -121.000835720233     t=       92.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1477 E=    -120.190614425228     steps=  102 RMS= 0.60080E-02 Markov E=    -121.000835720233     t=       92.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1478 E=    -120.639798080826     steps=   67 RMS= 0.72872E-02 Markov E=    -121.000835720233     t=       92.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1479 E=    -119.008481300922     steps=  178 RMS= 0.77254E-02 Markov E=    -121.000835720233     t=       92.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1480 E=    -120.174087398725     steps=   91 RMS= 0.67990E-02 Markov E=    -121.000835720233     t=       92.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1481 E=    -121.000616648370     steps=   56 RMS= 0.75379E-02 Markov E=    -121.000835720233     t=       92.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1482 E=    -119.749967278522     steps=   84 RMS= 0.52044E-02 Markov E=    -121.000616648370     t=       92.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1483 E=    -119.558130789542     steps=  125 RMS= 0.46687E-02 Markov E=    -121.000616648370     t=       92.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1484 E=    -119.629845238480     steps=  103 RMS= 0.65449E-02 Markov E=    -121.000616648370     t=       92.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1485 E=    -120.607369781773     steps=   76 RMS= 0.61030E-02 Markov E=    -121.000616648370     t=       93.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1486 E=    -120.765299184707     steps=   71 RMS= 0.74988E-02 Markov E=    -121.000616648370     t=       93.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1487 E=    -120.436787409811     steps=   96 RMS= 0.59743E-02 Markov E=    -121.000616648370     t=       93.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1488 E=    -118.532254204410     steps=   96 RMS= 0.77691E-02 Markov E=    -121.000616648370     t=       93.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1489 E=    -120.573549168739     steps=   94 RMS= 0.60911E-02 Markov E=    -121.000616648370     t=       93.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1490 E=    -120.786781074932     steps=   68 RMS= 0.68280E-02 Markov E=    -121.000616648370     t=       93.2
guidesymopt> initial guidesym value for identity orientation=    -19.38890801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21982879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24517014     iterations=    10 aa     -2.42484       -0.428190        0.875638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62829845     iterations=     8 aa    -0.203944E-03    0.710000        -1.01580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21982879     iterations=    14 aa     0.287018        0.823795        0.867124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70614472     iterations=    11 aa     0.324008         1.64187         2.08276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65444453     iterations=    19 aa     0.325627        0.297160        -1.91429    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24517014     iterations=     8 aa     -1.93004        -2.07395         1.29396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73262436     iterations=     7 aa     0.841629        -2.72868        0.626322    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39333562     iterations=    12 aa     0.363309        -2.20550       -0.988490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56758067     iterations=     8 aa      1.08241         1.07623         1.74618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92118927     iterations=     8 aa    -0.322680        0.189966        0.187985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24517014     iterations=    13 aa    -0.759278        -1.00128        -2.74346    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46952907     iterations=    22 aa     0.660602        -1.13114         2.33413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58530769     iterations=    17 aa     0.480832        -1.17142        0.981446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70614472     iterations=     7 aa    -0.702483        -2.03344         1.49819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39333562     iterations=    20 aa      1.37605         2.36731         1.62693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73699382     iterations=     9 aa     0.783733        -2.09980       -0.734026E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39333562     iterations=    16 aa     0.380309        -2.19933       -0.979950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21982879     iterations=    35 aa    -0.264402        0.978887         1.97358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.47710542     iterations=    20 aa      2.27927       -0.116314       -0.103042E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46952907     iterations=    12 aa    -0.925580       -0.415079       -0.681058    
guidesymopt> BEST orientation guidesym value     -20.46952907     for aa     0.6606016625        -1.131143882         2.334134185     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7867811     RMS=    0.6828038225E-02
guidesymcheck> mean and sd:         0.4493756451        0.3880062144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.2715453149        2.2715453149       -3.6578082445
guidesymcheck> mean and sd:         0.4425384364        0.4378600274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.0899670770        5.3615123919       -3.6578082445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1491 E=    -120.532156181637     steps=   86 RMS= 0.57127E-02 Markov E=    -120.786781074932     t=       93.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1492 E=    -119.615356309611     steps=  145 RMS= 0.63003E-02 Markov E=    -120.786781074932     t=       93.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1493 E=    -120.570407154512     steps=   89 RMS= 0.79038E-02 Markov E=    -120.786781074932     t=       93.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1494 E=    -120.024520224553     steps=  109 RMS= 0.54905E-02 Markov E=    -120.786781074932     t=       93.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1495 E=    -120.526622074463     steps=  111 RMS= 0.79806E-02 Markov E=    -120.786781074932     t=       93.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1496 E=    -120.785391878377     steps=   54 RMS= 0.68925E-02 Markov E=    -120.786781074932     t=       93.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1497 E=    -120.497220583774     steps=   88 RMS= 0.70554E-02 Markov E=    -120.785391878377     t=       93.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1498 E=    -119.816445654499     steps=  201 RMS= 0.79425E-02 Markov E=    -120.785391878377     t=       93.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1499 E=    -120.214188726425     steps=   81 RMS= 0.69964E-02 Markov E=    -120.785391878377     t=       93.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1500 E=    -120.193156184427     steps=   98 RMS= 0.69349E-02 Markov E=    -120.785391878377     t=       93.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1501 E=    -119.229894138403     steps=   71 RMS= 0.73296E-02 Markov E=    -120.785391878377     t=       93.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1502 E=    -120.517278860288     steps=   85 RMS= 0.66877E-02 Markov E=    -120.785391878377     t=       94.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1503 E=    -120.091913903348     steps=   92 RMS= 0.70415E-02 Markov E=    -120.785391878377     t=       94.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1504 E=    -119.166008989083     steps=   95 RMS= 0.66429E-02 Markov E=    -120.785391878377     t=       94.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1505 E=    -120.691376556278     steps=   71 RMS= 0.66247E-02 Markov E=    -120.785391878377     t=       94.1
guidesymopt> initial guidesym value for identity orientation=    -19.57541372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81477884    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51931901     iterations=    13 aa     0.254003       -0.862772        -1.10060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04216588     iterations=    11 aa      2.74539       -0.560596        0.221922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79915214     iterations=    10 aa      1.43567        -1.31654         1.22490    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51931901     iterations=    12 aa     -2.40905       -0.977554E-01    0.734487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35020216     iterations=     8 aa      1.11855       -0.753106        -2.70583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81477884     iterations=    10 aa     -2.10017        0.985125       -0.862346    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51931901     iterations=    18 aa     -2.24108        0.635100        0.430897    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80273399     iterations=    15 aa    -0.166311       -0.996722         1.17086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04216588     iterations=    13 aa      2.83599        0.286507        0.357534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77367524     iterations=    18 aa    -0.830629        -1.59503        0.250870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79915214     iterations=     9 aa     0.932594E-01     1.37183       -0.403887E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51931901     iterations=    11 aa     0.833040       -0.259122        0.740847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51931901     iterations=     6 aa    -0.322543         2.39033       -0.737111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75763233     iterations=     9 aa     0.442733         1.72161       -0.294221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51931901     iterations=    14 aa     0.619481       -0.584195       -0.111682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88742639     iterations=    12 aa    -0.180963        -2.22603         2.07931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61838546     iterations=    13 aa     -1.79580        -2.54406        0.207124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35020216     iterations=    11 aa    -0.925568        -2.02949        0.253733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50849068     iterations=     7 aa     -1.23552       -0.469733         1.79391    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35020216     iterations=    16 aa    -0.794225        0.961135         2.44611    
guidesymopt> BEST orientation guidesym value     -20.80273399     for aa    -0.1663107742       -0.9967222746         1.170858369     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6913766     RMS=    0.6624694943E-02
guidesymcheck> mean and sd:         0.3879971557        0.3062603791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.3114196903        1.3114196903       -2.8535011857
guidesymcheck> mean and sd:         0.3698783736        0.2847095761 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5053059466        2.4904930538       -3.6059801984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1506 E=    -120.507053979196     steps=  125 RMS= 0.64656E-02 Markov E=    -120.691376556278     t=       94.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1507 E=    -120.689097820776     steps=   98 RMS= 0.78243E-02 Markov E=    -120.691376556278     t=       94.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1508 E=    -119.992342493803     steps=   84 RMS= 0.63543E-02 Markov E=    -120.689097820776     t=       94.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1509 E=    -120.333422980985     steps=   95 RMS= 0.71580E-02 Markov E=    -120.689097820776     t=       94.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1510 E=    -119.001918417857     steps=  111 RMS= 0.77740E-02 Markov E=    -120.689097820776     t=       94.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1511 E=    -120.403627352878     steps=  177 RMS= 0.77734E-02 Markov E=    -120.689097820776     t=       94.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1512 E=    -120.691263513084     steps=   64 RMS= 0.63124E-02 Markov E=    -120.689097820776     t=       94.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1513 E=    -119.336243416928     steps=  106 RMS= 0.70715E-02 Markov E=    -120.691263513084     t=       94.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1514 E=    -120.045766705411     steps=   83 RMS= 0.63761E-02 Markov E=    -120.691263513084     t=       94.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1515 E=    -120.565795682225     steps=   65 RMS= 0.51376E-02 Markov E=    -120.691263513084     t=       94.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1516 E=    -120.470945763432     steps=  189 RMS= 0.67992E-02 Markov E=    -120.691263513084     t=       94.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1517 E=    -120.662797202149     steps=   76 RMS= 0.58095E-02 Markov E=    -120.691263513084     t=       94.9
guidesymopt> initial guidesym value for identity orientation=    -19.80247562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00256222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01012056     iterations=    12 aa    -0.309878        0.200804        0.241674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86248794     iterations=    11 aa      1.13867        -1.08064         1.12838    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49721595     iterations=    11 aa     0.125281       -0.979983        -1.38680    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59006447     iterations=    10 aa    -0.395041       -0.917332        0.718642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49721595     iterations=     9 aa     0.472939       -0.788525       -0.624764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94561052     iterations=     6 aa     0.700413        0.770292        -2.66266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37141412     iterations=    14 aa     -1.25777        0.627791         3.20855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37141412     iterations=    15 aa     -1.84320        -1.44636       -0.244795    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59006447     iterations=    13 aa     0.283705         2.25280        0.750340    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59006447     iterations=    12 aa     0.279095         2.25404        0.752516    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71819214     iterations=    10 aa     0.588547         1.35671        -2.24189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86248794     iterations=     8 aa    -0.668509         1.56007        0.443595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49721595     iterations=    17 aa      1.95963         2.09919        -1.39076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00256222     iterations=    13 aa    -0.181024        0.872190E-01    0.551211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86126444     iterations=    13 aa      1.00470        0.414607E-01   -0.627559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49721595     iterations=     9 aa    -0.269117         2.35456       -0.793882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88407508     iterations=     8 aa    -0.828316E-01   -0.561306       -0.173925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49721595     iterations=     8 aa     -1.23834         1.88787       -0.319015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86248794     iterations=     8 aa      1.57870       -0.676793         1.66447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01012056     iterations=    20 aa    -0.415408       -0.215765         2.31981    
guidesymopt> BEST orientation guidesym value     -20.71819214     for aa     0.5885467946         1.356707688        -2.241891617     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6627972     RMS=    0.5809472627E-02
guidesymcheck> mean and sd:         0.4224811364        0.3477291131 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.5196495099        1.5196495099       -3.0197472609
       1        1.7379206110        1.7379206110       -3.6175338713
guidesymcheck> suggest replacing atom        1 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1518 E=     -120.6625680376 steps=   29 RMS= 0.67558E-02                               t=       95.0
guidesymcheck> suggest replacing atom       11 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1519 E=     -119.9934424153 steps=   68 RMS= 0.62065E-02                               t=       95.0
guidesymcheck> mean and sd:         0.4189282637        0.2969308228 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1520 E=    -119.798087741898     steps=   89 RMS= 0.62869E-02 Markov E=    -120.662797202149     t=       95.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1521 E=    -120.605257053985     steps=  197 RMS= 0.78192E-02 Markov E=    -120.662797202149     t=       95.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1522 E=    -120.341308745167     steps=   61 RMS= 0.74799E-02 Markov E=    -120.662797202149     t=       95.2
guidesymopt> initial guidesym value for identity orientation=    -19.90482156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95084290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90003543     iterations=    12 aa    -0.527950         2.08517        -1.46645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89664693     iterations=     8 aa    -0.316168         1.32364        0.400533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76156354     iterations=     8 aa    -0.467030        -1.01983        0.636829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95084290     iterations=     8 aa    -0.935352        0.555025        0.330875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64336088     iterations=     8 aa     0.717350         2.40811        -1.17121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64336088     iterations=    13 aa    -0.481795        -1.12813        -2.29787    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95084290     iterations=    16 aa      1.78226        -1.04823        0.231795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64336088     iterations=    11 aa     0.393266       -0.890027       -0.828545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64336088     iterations=    11 aa      2.25868         1.88773        -1.47893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01617682     iterations=    15 aa    -0.927959       -0.809906         1.70393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76156354     iterations=    12 aa      1.98991        0.648304       -0.582143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64336088     iterations=    18 aa     -2.28412       -0.995991         1.14145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76156354     iterations=    11 aa     -1.06964       -0.377562       -0.798609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95145901     iterations=    11 aa      2.26746        0.412525E-01    -2.02433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33208912     iterations=    11 aa     0.760747       -0.646206        -2.43121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50444740     iterations=    13 aa    -0.416844        -2.28001        0.515900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76156354     iterations=     6 aa      2.13036        -1.26788        -1.47366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64336088     iterations=     7 aa     -2.31773       -0.366768E-01    0.780462    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95084290     iterations=    11 aa     -1.04443        -1.27398         2.74052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11172937     iterations=     7 aa      1.19995        -2.37312        -1.27361    
guidesymopt> BEST orientation guidesym value     -20.95084290     for aa    -0.9353524376        0.5550252209        0.3308751589     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3413087     RMS=    0.7479852372E-02
guidesymcheck> mean and sd:         0.3806253699        0.3002788282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4680610351        1.4680610351       -3.6402035143
guidesymcheck> mean and sd:         0.3926661725        0.2971737506 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1523 E=    -120.460787422415     steps=   89 RMS= 0.63056E-02 Markov E=    -120.341308745167     t=       95.3
guidesymopt> initial guidesym value for identity orientation=    -19.82355424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85959149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48555190     iterations=     8 aa     -2.26772        0.198847        0.685553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66425341     iterations=    12 aa    -0.488948         1.74630        0.160097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40527911     iterations=    21 aa     -1.36296        -1.83849        0.332625E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48555190     iterations=    13 aa     -2.19476        -1.31951         1.25582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67797621     iterations=     8 aa      1.90899        -1.78280        -1.64291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99632368     iterations=    13 aa    -0.241871        -1.82494       -0.332988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40527911     iterations=    15 aa    -0.678684        0.910693         2.41457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89139583     iterations=    12 aa      1.42538        0.295799        0.539609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67797621     iterations=    12 aa     0.920545E-01     2.15267        0.935832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40527911     iterations=    14 aa    -0.204862E-01    -2.38502        0.665807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99632368     iterations=     9 aa     0.759290         1.18232        -1.14033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67797621     iterations=    19 aa      2.15120        0.320118E-01   -0.925917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99632368     iterations=    18 aa     0.717892        -1.70272        0.412713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67797621     iterations=    12 aa      1.82889        0.902493       -0.390314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67797621     iterations=    12 aa    -0.445519        -1.06335        0.724426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40527911     iterations=    16 aa     0.537978        -2.40593        0.870680    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85959149     iterations=    12 aa     -1.17880       -0.841599E-01     1.35704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66425341     iterations=     9 aa    -0.247745        -1.33140       -0.582281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66425341     iterations=     9 aa    -0.234385         1.79555       -0.433358E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85959149     iterations=    10 aa     -1.19877       -0.255775         1.59917    
guidesymopt> BEST orientation guidesym value     -20.85959149     for aa     -1.198769400       -0.2557750816         1.599170038     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4607874     RMS=    0.6305599429E-02
guidesymcheck> mean and sd:         0.3791372664        0.3051975091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5501326093        1.5501326093       -3.7275737849
guidesymcheck> mean and sd:         0.3906469753        0.3064373411 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1524 E=    -119.173921504918     steps=  148 RMS= 0.79884E-02 Markov E=    -120.460787422415     t=       95.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1525 E=    -120.043079341975     steps=   69 RMS= 0.60762E-02 Markov E=    -120.460787422415     t=       95.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1526 E=    -120.662075411987     steps=   93 RMS= 0.68552E-02 Markov E=    -120.460787422415     t=       95.5
guidesymopt> initial guidesym value for identity orientation=    -19.91719214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93652233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93652233     iterations=    20 aa     -1.10589       -0.964307         2.43940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09727941     iterations=    10 aa    -0.910319         1.21053         1.25980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43702047     iterations=    16 aa    -0.438899        -2.41876        0.423135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05513675     iterations=    25 aa    -0.309572        0.508064E-01    -2.30046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87049071     iterations=    15 aa      1.50212        -1.26584        -1.28773    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93652233     iterations=    14 aa      1.44449         1.12878        -3.01499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02238608     iterations=    18 aa      1.58545        -1.95616         1.53179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89985306     iterations=     6 aa    -0.807392        -2.26760         1.79870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75424733     iterations=    12 aa    -0.497072       -0.387148        -1.64898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96167964     iterations=    16 aa      1.48886       -0.157039        0.296471E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86379738     iterations=    11 aa     0.525313        -1.69134        -2.31878    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93652233     iterations=     9 aa    -0.411012         1.03540       -0.919024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95372950     iterations=    15 aa    -0.621333         1.19777        0.627697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05513675     iterations=    11 aa      2.96300       -0.650986       -0.354621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56739602     iterations=     7 aa     0.692683       -0.747904        -2.63939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95372950     iterations=    12 aa     0.973710         1.09599        -1.39607    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93652233     iterations=    10 aa      1.99077         1.54549         1.45478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96167964     iterations=    27 aa     -1.26174         1.19139       -0.953842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68490654     iterations=    12 aa    -0.582816        -1.02941        0.494727    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64788645     iterations=    10 aa     -1.08419        0.864127       -0.665001    
guidesymopt> BEST orientation guidesym value     -20.93652233     for aa      2.154828435        0.9952822449         1.262939842     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6620754     RMS=    0.6855245673E-02
guidesymcheck> mean and sd:         0.3848008267        0.3011734541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.2885740436        1.2885740436       -3.5257969181
guidesymcheck> mean and sd:         0.3900214855        0.3265812594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5911427587        2.4865998955       -3.6296963363
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1527 E=    -119.555264109366     steps=  101 RMS= 0.66892E-02 Markov E=    -120.662075411987     t=       95.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1528 E=    -120.440840688174     steps=   98 RMS= 0.66759E-02 Markov E=    -120.662075411987     t=       95.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1529 E=    -120.105996156023     steps=   54 RMS= 0.65875E-02 Markov E=    -120.662075411987     t=       95.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1530 E=    -120.661605280573     steps=   77 RMS= 0.69921E-02 Markov E=    -120.662075411987     t=       95.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1531 E=    -120.491028617744     steps=   57 RMS= 0.64940E-02 Markov E=    -120.661605280573     t=       95.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1532 E=    -119.002055129798     steps=  172 RMS= 0.66548E-02 Markov E=    -120.661605280573     t=       95.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1533 E=    -119.993134393989     steps=   68 RMS= 0.76835E-02 Markov E=    -120.661605280573     t=       95.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1534 E=    -119.583441944867     steps=  103 RMS= 0.70480E-02 Markov E=    -120.661605280573     t=       96.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1535 E=    -120.636329198206     steps=   82 RMS= 0.54083E-02 Markov E=    -120.661605280573     t=       96.0
guidesymopt> initial guidesym value for identity orientation=    -19.88210069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66669005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44407312     iterations=     8 aa     0.161982        -2.02356        -2.10616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76790523     iterations=    10 aa     -2.25646       -0.405991        -2.06522    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66669005     iterations=    17 aa     -2.08264        0.750719        0.577437    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69373131     iterations=    11 aa     0.688490        -2.01845       -0.641244    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69373131     iterations=    13 aa      1.03244        -1.82249       -0.419072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66669005     iterations=    12 aa     0.732679         2.29048        -1.10679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04262739     iterations=    13 aa     -1.62293        0.775820         2.61483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66669005     iterations=    15 aa     -2.34412       -0.126354        0.993524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66669005     iterations=    13 aa    -0.383711        -1.11275        -1.89964    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69373131     iterations=    11 aa     -1.17989       -0.731152         2.22493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48545488     iterations=     9 aa      2.37904       -0.452557       -0.946670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76510628     iterations=    14 aa    -0.547691       -0.344446         1.46521    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63357369     iterations=     8 aa      1.04299       -0.775483        -2.26031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07375872     iterations=     9 aa     0.368089E-01   -0.401554         2.71341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48545488     iterations=     8 aa      2.37642       -0.549378       -0.981226    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69373131     iterations=    16 aa    -0.787634        0.730485       -0.633297E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07875191     iterations=    18 aa     0.438409        0.219334        0.390474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74639999     iterations=     8 aa     0.117045E-01     2.58164       -0.410725E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44407312     iterations=    12 aa      1.50830       -0.217423       -0.117141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08904845     iterations=    14 aa    -0.143130         2.34743         1.89300    
guidesymopt> BEST orientation guidesym value     -20.69373131     for aa    -0.7876343312        0.7304847661       -0.6332968157E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6363292     RMS=    0.5408288914E-02
guidesymcheck> mean and sd:         0.4627209683        0.4398573342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.4063350822        2.4063350822       -3.5565377197
guidesymcheck> mean and sd:         0.4139734735        0.3409794672 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7732524561        3.1041408736       -3.4798233104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1536 E=    -119.970034515218     steps=  100 RMS= 0.56232E-02 Markov E=    -120.636329198206     t=       96.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1537 E=    -119.568258863644     steps=  218 RMS= 0.69218E-02 Markov E=    -120.636329198206     t=       96.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1538 E=    -120.636801450881     steps=   70 RMS= 0.59912E-02 Markov E=    -120.636329198206     t=       96.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1539 E=    -119.515681471034     steps=  209 RMS= 0.79532E-02 Markov E=    -120.636801450881     t=       96.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1540 E=    -120.235126583143     steps=   98 RMS= 0.77206E-02 Markov E=    -120.636801450881     t=       96.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1541 E=    -120.960714973383     steps=  142 RMS= 0.74659E-02 Markov E=    -120.636801450881     t=       96.5
guidesymopt> initial guidesym value for identity orientation=    -20.30550246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38952520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.19320071     iterations=    15 aa     -1.07542         1.27983        -2.68094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52332402     iterations=    11 aa     -1.54591        -1.21778         2.48467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.27477730     iterations=    11 aa     -1.10291        0.130950        0.964550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64545117     iterations=    14 aa     -2.04542       -0.508564        -1.02489    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38952520     iterations=    11 aa     -2.22219        -1.38255         1.37943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19320071     iterations=    25 aa    -0.715898       -0.861133        0.300153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44683093     iterations=    13 aa      1.22408       -0.405441       -0.342374E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64545117     iterations=    11 aa     0.992263        0.711414       -0.745980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.36717306     iterations=    17 aa     0.661783        0.350425       -0.537106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43644026     iterations=    17 aa      1.22684         2.19862        0.701665E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38952520     iterations=    16 aa     0.117032        -1.04482        -1.16794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38952520     iterations=    11 aa     -2.24567        0.296266        0.773246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.36717306     iterations=    14 aa     0.804618       -0.755398        -2.84491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.27477730     iterations=     9 aa     -1.14362       -0.684449         2.10833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19320071     iterations=     9 aa    -0.500649        -1.02846        0.728638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.27477730     iterations=    11 aa      1.97954       -0.705249        0.378355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60555165     iterations=     9 aa    -0.216705        0.589994E-01   -0.228907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60555165     iterations=    22 aa    -0.547730E-01   -0.345570         3.10942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.36717306     iterations=    20 aa    -0.252164        0.863649         2.05465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39289001     iterations=    16 aa     0.238814        -1.05175         2.91072    
guidesymopt> BEST orientation guidesym value     -21.38952520     for aa     -2.222191820        -1.382548766         1.379426310     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9607150     RMS=    0.7465865077E-02
guidesymcheck> mean and sd:         0.3940110134        0.2723988994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3084940847        1.3084940847       -3.6973439677
guidesymcheck> mean and sd:         0.4005800235        0.2833688261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.2584901944        2.5669842790       -3.6973439677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1542 E=    -120.639853083578     steps=  121 RMS= 0.68483E-02 Markov E=    -120.960714973383     t=       96.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1543 E=    -119.676411682432     steps=  153 RMS= 0.75691E-02 Markov E=    -120.960714973383     t=       96.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1544 E=    -120.059131274340     steps=   67 RMS= 0.77492E-02 Markov E=    -120.960714973383     t=       96.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1545 E=    -120.177022851798     steps=   75 RMS= 0.61257E-02 Markov E=    -120.960714973383     t=       96.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1546 E=    -120.989401284048     steps=   91 RMS= 0.67023E-02 Markov E=    -120.960714973383     t=       96.9
guidesymopt> initial guidesym value for identity orientation=    -20.47220065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58013637    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.58013637     iterations=    19 aa    -0.774536        -3.33460         1.43327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.50089048     iterations=     6 aa     0.507875        0.521185        0.124008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22767430     iterations=     8 aa      1.12031         1.69960        0.357659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52381879     iterations=    11 aa     0.871329        -1.37886        -1.67741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.24615231     iterations=    13 aa     0.811365         1.25212        -2.63536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22767430     iterations=    10 aa      1.84837        0.850223       -0.347148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67635717     iterations=    11 aa    -0.366858         1.23868         1.42029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64217506     iterations=    10 aa     0.604911        -1.72467        0.615315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45272992     iterations=     8 aa      1.37855        0.993788        0.464324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59276977     iterations=    10 aa     0.580945         1.84905         1.91176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69510431     iterations=    16 aa     -1.83278         2.73743        0.256747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.50089048     iterations=     6 aa     0.353413        0.651194        0.649540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52009021     iterations=     9 aa     0.302280       -0.322759        -2.01756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52381879     iterations=    14 aa    -0.921659        -1.80513         1.48745    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.58013637     iterations=    22 aa     -2.34808        -1.08583         1.31330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22767430     iterations=    12 aa      2.16766       -0.555780        -1.15199    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58013637     iterations=    25 aa     0.908458       -0.414557        0.824726    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.58013637     iterations=    10 aa      1.09435        0.293301E-02     1.60486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24615231     iterations=    18 aa      1.38380        -1.61172       -0.263503    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.58013637     iterations=    23 aa     0.889082       -0.444091        0.760427    
guidesymopt> BEST orientation guidesym value     -21.58013637     for aa      1.094346686        0.2933005042E-02     1.604863158     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9894013     RMS=    0.6702263798E-02
guidesymcheck> mean and sd:         0.3844963536        0.2845441945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3783207259        0.2723219896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.1966613300        1.5441129316       -3.7023671607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1547 E=    -120.715979917186     steps=   97 RMS= 0.76453E-02 Markov E=    -120.989401284048     t=       97.0
guidesymopt> initial guidesym value for identity orientation=    -20.47352668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38711271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79473154     iterations=    24 aa    -0.789329        -1.94205         1.68298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73592531     iterations=     9 aa     0.606548         1.71669        0.396972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15687076     iterations=    13 aa    -0.850207       -0.736965        0.779060E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70481548     iterations=    15 aa     -2.28381       -0.612396E-01    -1.87682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57797490     iterations=     8 aa     -1.27362       -0.822424        -1.05052    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02966941     iterations=    22 aa     -1.00877       -0.281875        -1.05682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79473154     iterations=     7 aa     -1.70802       -0.313225        0.316214    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43578041     iterations=    13 aa     0.459038        0.560768        0.174364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45396335     iterations=    10 aa    -0.345705         1.90775         2.33369    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.43578041     iterations=    17 aa     0.474179        0.547360        0.121007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15687076     iterations=    17 aa    -0.148671        -1.22635         1.37783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79473154     iterations=    11 aa     -1.51375       -0.998867        0.896995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09933799     iterations=    18 aa    -0.996063        0.508641        0.313014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68106176     iterations=    14 aa    -0.475477E-01    0.308406        0.197017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.38711271     iterations=    14 aa     -2.02022         1.05878        0.397481    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43578041     iterations=    11 aa    -0.887366        0.752815         3.06588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51505505     iterations=     9 aa     0.186794E-01    0.458816         2.82323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15687076     iterations=     9 aa    -0.805319       -0.787949        0.185532    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.43578041     iterations=     7 aa     -2.47899         1.15687       -0.976054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39740866     iterations=    12 aa      2.22697         1.16026        0.552878    
guidesymopt> BEST orientation guidesym value     -21.43578041     for aa     -2.478993852         1.156868119       -0.9760541540     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7159799     RMS=    0.7645262723E-02
guidesymcheck> mean and sd:         0.4129717531        0.3750418468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6818490860        1.6818490860       -3.4197994468
guidesymcheck> mean and sd:         0.4332225891        0.4429443315 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        2.0373336225        3.1759562078       -3.0218379517
      13        2.1327767115        2.2024353589       -3.7346993436
guidesymcheck> suggest replacing atom       13 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1548 E=     -120.2607525309 steps=   63 RMS= 0.76496E-02                               t=       97.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1549 E=     -120.6072323291 steps=   75 RMS= 0.61415E-02                               t=       97.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1550 E=    -120.161499739983     steps=   90 RMS= 0.63818E-02 Markov E=    -120.715979917186     t=       97.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1551 E=    -119.267650640028     steps=   70 RMS= 0.78403E-02 Markov E=    -120.715979917186     t=       97.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1552 E=    -120.783694817918     steps=   67 RMS= 0.54250E-02 Markov E=    -120.715979917186     t=       97.2
guidesymopt> initial guidesym value for identity orientation=    -20.40262575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48811584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.51153649     iterations=    13 aa     -1.56443        -1.80866        0.128496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.34401889     iterations=     9 aa      1.47680         2.15214        -1.24596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77214039     iterations=     7 aa    -0.722826        -1.90868        -1.34145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74297159     iterations=     7 aa     0.894566         2.90495        0.440467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85722391     iterations=    12 aa      1.37524       -0.673486E-02    0.257377E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91120185     iterations=     7 aa     0.295699         2.40256         1.01229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84095669     iterations=    18 aa      2.16629        -1.21049        0.170721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.34401889     iterations=    13 aa    -0.749151         2.11706       -0.378821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.48811584     iterations=    22 aa     -2.56103       -0.596337        0.861679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85722391     iterations=     9 aa     0.776571        -1.41840        -1.70747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.27683963     iterations=    19 aa    -0.512280         1.02440       -0.801234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58859231     iterations=     7 aa     -1.61944       -0.266729        -1.66273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.34401889     iterations=    15 aa     0.260172       -0.910840       -0.756121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.34401889     iterations=    10 aa    -0.550620         2.19441       -0.479541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27683963     iterations=    15 aa      1.84728       -0.870154        0.273916    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.51153649     iterations=    15 aa     0.855652       -0.381696        -2.15103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85722391     iterations=    15 aa    -0.131793        -2.03443        -2.47979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91120185     iterations=     9 aa      1.82530         1.23857        0.130717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.34401889     iterations=    23 aa     0.858351       -0.409912        0.813174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.34401889     iterations=    14 aa    -0.560643        -1.01841        -2.17048    
guidesymopt> BEST orientation guidesym value     -21.51153649     for aa     0.8556519335       -0.3816963405        -2.151033583     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7836948     RMS=    0.5425036481E-02
guidesymcheck> mean and sd:         0.4386953317        0.4473194801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.1364513754        2.1364513754       -3.6339255882
guidesymcheck> mean and sd:         0.4691940596        0.5426677605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.3539169617        5.4903683371       -3.6339255882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1553 E=    -120.681352330453     steps=  100 RMS= 0.72102E-02 Markov E=    -120.783694817918     t=       97.3
guidesymopt> initial guidesym value for identity orientation=    -20.44598747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36772289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.62968763     iterations=     9 aa    -0.948746        -2.20956        0.451109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53377949     iterations=     7 aa     -1.94610        0.728094         1.41352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43310948     iterations=    13 aa     0.875443         1.54361       -0.206179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03001124     iterations=     8 aa     0.987023        -2.08834       -0.261462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74840912     iterations=     6 aa    -0.197651        -2.37700         1.92846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15148626     iterations=    15 aa      2.20607       -0.138427        0.633767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15148626     iterations=    12 aa      1.99883       -0.799708        0.272810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12993869     iterations=    13 aa      2.08219        0.120771       -0.720464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76686984     iterations=    14 aa     -1.75959        0.474344         2.23862    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62968763     iterations=    15 aa    -0.491987        0.949308         2.52545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60449299     iterations=    10 aa     -1.05614        -2.64421       -0.252339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.19687870     iterations=    16 aa    -0.666898       -0.870738        -2.67571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74840912     iterations=     9 aa    -0.643936         2.07342        -1.66637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67900892     iterations=    11 aa    -0.166089        0.333313        -2.18245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53377949     iterations=     8 aa     0.359306        -1.28484        0.180828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74840912     iterations=    17 aa     -1.74401        0.399909       -0.290055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53377949     iterations=     8 aa      2.28775        0.633962        -1.85508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67900892     iterations=    14 aa     0.662369         2.97184        0.452935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74840912     iterations=    15 aa      1.32053        0.409015        0.543815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76686984     iterations=    15 aa    -0.669984         1.25621        0.985430    
guidesymopt> BEST orientation guidesym value     -21.62968763     for aa    -0.4919866044        0.9493079455         2.525448651     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6813523     RMS=    0.7210211171E-02
guidesymcheck> mean and sd:         0.4070326069        0.4075933809 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.0236051233        2.0236051233       -3.5808273685
guidesymcheck> mean and sd:         0.3955113114        0.3532290441 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1554 E=    -119.909301053574     steps=  104 RMS= 0.61520E-02 Markov E=    -120.681352330453     t=       97.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1555 E=    -118.693490600316     steps=   97 RMS= 0.55549E-02 Markov E=    -120.681352330453     t=       97.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1556 E=    -120.100077390783     steps=   60 RMS= 0.77456E-02 Markov E=    -120.681352330453     t=       97.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1557 E=    -120.649238794071     steps=  103 RMS= 0.74160E-02 Markov E=    -120.681352330453     t=       97.5
guidesymopt> initial guidesym value for identity orientation=    -20.10715220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15051056    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64171912     iterations=     9 aa     0.126488         2.27624        0.761077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61353589     iterations=     9 aa     -1.13238         1.14148         1.50029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44230120     iterations=     9 aa    -0.507507         2.44430        0.718516    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15051056     iterations=    12 aa     -2.10457        -1.58008         1.45862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64171912     iterations=     9 aa    -0.701430         2.32004         1.09843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61353589     iterations=    12 aa    -0.746645         1.31468         1.08569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64437890     iterations=    15 aa     -2.23862        0.127110        -1.38675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34972932     iterations=     7 aa     -2.90679        0.662808       -0.191955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59856589     iterations=    12 aa      1.75304        0.728462       -0.593306E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64437890     iterations=    10 aa     -2.09973       -0.345670        -1.14356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64171912     iterations=     8 aa    -0.129755        -1.02138         1.12743    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.40495866     iterations=    11 aa      2.07589        -2.07247         1.16624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74988765     iterations=     9 aa    -0.514308        0.437979       -0.973127E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47206994     iterations=    16 aa    -0.333070        0.658868E-01     1.33970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15051056     iterations=    20 aa     -1.83055        -2.13735         1.56896    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40495866     iterations=     9 aa     0.643716        -2.54140        0.905906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15051056     iterations=    15 aa     0.841030       -0.586497        0.331062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64171912     iterations=    15 aa    -0.512195         2.33063         1.02866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46022348     iterations=     7 aa    -0.109093        -2.47052         1.91768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86913839     iterations=     8 aa     -1.16340       -0.245036         1.66132    
guidesymopt> BEST orientation guidesym value     -21.40495866     for aa     0.6437156320        -2.541398988        0.9059055423     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6492388     RMS=    0.7416026236E-02
guidesymcheck> mean and sd:         0.4265433916        0.4426318835 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.8494662537        1.8494662537       -3.5769862941
      32        1.9199511628        1.9199511628       -3.7665794941
guidesymcheck> suggest replacing atom       32 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1558 E=     -120.5182336514 steps=   87 RMS= 0.65257E-02                               t=       97.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1559 E=     -119.5425707093 steps=   67 RMS= 0.63176E-02                               t=       97.7
guidesymcheck> mean and sd:         0.4374051170        0.4882358921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.6024595971        3.4418879313       -3.3261857297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1560 E=    -119.964638833384     steps=  116 RMS= 0.70215E-02 Markov E=    -120.649238794071     t=       97.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1561 E=    -119.883327523651     steps=   64 RMS= 0.65986E-02 Markov E=    -120.649238794071     t=       97.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1562 E=    -120.627219051859     steps=   72 RMS= 0.73949E-02 Markov E=    -120.649238794071     t=       97.8
guidesymopt> initial guidesym value for identity orientation=    -20.08283244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55388008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80137121     iterations=    12 aa      2.31780        0.708907E-01   -0.906179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50093463     iterations=     8 aa     0.289100        -1.74901        -2.19396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89633996     iterations=    13 aa      1.06841        -2.26474       -0.440119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21764523     iterations=    12 aa      1.16205        0.426121         2.02292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48432270     iterations=     7 aa    -0.651800       -0.561940        -1.96927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70601777     iterations=    11 aa     -1.91135       -0.794155       -0.777666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50093463     iterations=     7 aa    -0.519852        -2.23845         1.78624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21764523     iterations=    12 aa     -1.19138        -2.88389         1.59881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80137121     iterations=    17 aa     -1.09952       -0.887573E-03    -1.55177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21764523     iterations=    13 aa     0.360776       -0.976257       -0.803902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50093463     iterations=    19 aa     -1.58548        0.979465       -0.722304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36703970     iterations=     9 aa      1.58326        -1.27331       -0.744709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80137121     iterations=    25 aa    -0.701715         2.29937         1.08851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89633996     iterations=    10 aa      1.84477         2.25708         1.04561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21764523     iterations=    12 aa     -1.29665         1.69802       -0.168079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81692727     iterations=     7 aa     -2.09147        0.765294        -1.05734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63018260     iterations=     7 aa     0.422639         1.70758        -1.11972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33812960     iterations=    13 aa     -1.37812        0.844238        -1.18397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54346034     iterations=    14 aa     0.752701         1.29430       -0.680888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96649195     iterations=     7 aa     -1.08788       -0.942093         2.53960    
guidesymopt> BEST orientation guidesym value     -21.55388008     for aa     -2.550299532        0.4823581735       -0.8433624304     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6272191     RMS=    0.7394938446E-02
guidesymcheck> mean and sd:         0.4081531744        0.4369818796 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.8029376239        1.8029376239       -3.7461250639
      23        1.9571865326        1.9571865326       -3.5873697823
guidesymcheck> suggest replacing atom       23 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1563 E=     -120.8499671034 steps=  113 RMS= 0.79170E-02                               t=       97.9
guidesymcheck> suggest replacing atom       32 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1564 E=     -119.5447671555 steps=   53 RMS= 0.70031E-02                               t=       97.9
guidesymcheck> mean and sd:         0.4059171143        0.4372103960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3800777160        2.4913977345       -3.6270041321
guidesymcheck> new minimum improves the energy from     -120.6272191     to     -120.8499671    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1565 E=    -119.873985502530     steps=  134 RMS= 0.71357E-02 Markov E=    -120.849967103350     t=       98.0
guidesymopt> initial guidesym value for identity orientation=    -19.94765746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21213280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24841030     iterations=    13 aa     -2.43377       -0.437337       -0.554440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51477280     iterations=    14 aa    -0.277682        -1.22145         1.28146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21213280     iterations=    13 aa      2.71957         1.39932        -1.58958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75416347     iterations=    14 aa    -0.843539        0.607884        0.164561    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24841030     iterations=    10 aa     0.530486E-01    0.810382         1.36424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31307820     iterations=    10 aa    -0.771525         2.29818        0.122467    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24841030     iterations=    23 aa     0.862406       -0.524876        -2.50534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21213280     iterations=    11 aa     0.856936       -0.534083        0.395495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24841030     iterations=    12 aa     -2.55164        0.431649       -0.827405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21213280     iterations=    34 aa      1.14607        0.602183         2.24788    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51477280     iterations=    11 aa     0.165339        -1.37074         1.86227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31307820     iterations=    12 aa     0.190611       -0.696143        0.148739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54513165     iterations=    16 aa    -0.487155        -1.56773        -1.27951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26842854     iterations=     9 aa      1.73736         1.01171        0.828356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54513165     iterations=     8 aa      1.10287        -1.04105        0.492316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75416347     iterations=    19 aa     0.422050        -2.16482       -0.776075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65034913     iterations=    18 aa    -0.730519       -0.395199         1.99550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18977692     iterations=    13 aa     0.165383       -0.938518E-01    -2.09228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15647662     iterations=     8 aa     -1.84369        -2.25999       -0.154766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75416347     iterations=    17 aa      2.21108        0.950142         1.23854    
guidesymopt> BEST orientation guidesym value     -21.24841030     for aa     -2.433772170       -0.4373371758       -0.5544395096     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8499671     RMS=    0.7135743793E-02
guidesymcheck> mean and sd:         0.4012271758        0.3943497597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7620829833        1.7620829833       -3.7399536468
guidesymcheck> mean and sd:         0.4252676724        0.4388424952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.4165544217        3.1963020848       -3.6500263375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1566 E=    -119.943558835186     steps=  108 RMS= 0.76218E-02 Markov E=    -120.849967103350     t=       98.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1567 E=    -120.086524542621     steps=  204 RMS= 0.79095E-02 Markov E=    -120.849967103350     t=       98.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1568 E=    -120.920133262055     steps=   69 RMS= 0.56202E-02 Markov E=    -120.849967103350     t=       98.2
guidesymopt> initial guidesym value for identity orientation=    -19.86331090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.64421671    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83170575     iterations=    12 aa    -0.741908       -0.683480       -0.198687    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83170575     iterations=     8 aa      2.34037       -0.780617        -1.25385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09138198     iterations=     5 aa      1.72078        0.775259        0.379919    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10832015     iterations=     9 aa     -1.05932        0.149572        0.984808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72699081     iterations=    15 aa     0.953335         1.65424        0.101284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83170575     iterations=     8 aa     -1.17759        0.236511        -1.89303    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.64421671     iterations=    16 aa    -0.463943E-01    0.850214         1.60333    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.64421671     iterations=    13 aa     -1.99806        -1.31583       -0.185604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00985684     iterations=    12 aa     0.182297        -2.60976       -0.737272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72699081     iterations=    11 aa     0.384804E-01     1.98596        0.769896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10832015     iterations=    11 aa    -0.209004         1.08285        -1.26365    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.64421671     iterations=    10 aa     0.336830        0.694051        0.647326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30624331     iterations=    12 aa    -0.559507        -2.24133         1.77737    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.64421671     iterations=    16 aa     0.878863       -0.302674        -2.09319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00985684     iterations=    11 aa      2.51818       -0.557040E-01    0.495172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83170575     iterations=    10 aa    -0.920708       -0.463166       -0.706288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34653152     iterations=    17 aa     0.986288        -1.52667        0.998583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83170575     iterations=     9 aa      2.28458        0.104746       -0.910010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34653152     iterations=     7 aa     0.933573        -1.54799        0.955036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12026955     iterations=     8 aa     0.955991         2.66998        0.231537E-01
guidesymopt> BEST orientation guidesym value     -21.64421671     for aa    -0.4639427103E-01    0.8502139896         1.603327406     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9201333     RMS=    0.5620225881E-02
guidesymcheck> mean and sd:         0.3472992106        0.3290316844 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.3515477843        1.3515477843       -3.2067360970
       1        1.3720900438        1.3720900438       -3.4117900874
guidesymcheck> suggest replacing atom        1 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1569 E=     -120.2508977719 steps=  105 RMS= 0.79432E-02                               t=       98.3
guidesymcheck> suggest replacing atom       18 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1570 E=     -119.8211296269 steps=   62 RMS= 0.70790E-02                               t=       98.4
guidesymcheck> mean and sd:         0.3519388966        0.3365241653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5838558361        2.9354036204       -1.9465046921
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1571 E=    -118.860983233413     steps=   92 RMS= 0.66479E-02 Markov E=    -120.920133262055     t=       98.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1572 E=    -119.299457329132     steps=   93 RMS= 0.60491E-02 Markov E=    -120.920133262055     t=       98.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1573 E=    -119.141942806642     steps=  193 RMS= 0.66360E-02 Markov E=    -120.920133262055     t=       98.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1574 E=    -120.904858834827     steps=  111 RMS= 0.74374E-02 Markov E=    -120.920133262055     t=       98.6
guidesymopt> initial guidesym value for identity orientation=    -20.26215797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40046885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.32428507     iterations=    11 aa     0.979378       -0.702565        -2.46569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.32428507     iterations=    19 aa     -2.20208       -0.646386       -0.468974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.12403641     iterations=     9 aa      1.07580       -0.171659E-01     1.80941    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40046885     iterations=    26 aa    -0.890349        0.172845         1.08561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.32428507     iterations=    11 aa     0.501665        0.746085        0.467429    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.40046885     iterations=    13 aa    -0.590030        0.625206       -0.787283E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.40046885     iterations=    16 aa    -0.735994        0.456154        0.407760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47542034     iterations=     8 aa      2.40217        0.556526        -1.87823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.32428507     iterations=    12 aa     -1.58350        -1.60165        0.675121E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40046885     iterations=    12 aa     -1.18806        -2.36600        -1.15656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12403641     iterations=    38 aa     -1.12233         1.91755       -0.443004E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12403641     iterations=    20 aa     0.209963       -0.913578       -0.637800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.32428507     iterations=    21 aa      1.00620       -0.490297        -2.17099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.32428507     iterations=    11 aa     -1.22251        -1.91024        0.291985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47657917     iterations=    14 aa     -1.77354       -0.876270        -1.43480    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40046885     iterations=    21 aa    -0.556682        0.656374       -0.178224    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.40046885     iterations=    19 aa    -0.287090        0.842632       -0.879856    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40046885     iterations=    11 aa    -0.473926E-01    -2.43107       -0.813145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32428507     iterations=    32 aa     -2.18538       -0.688266       -0.448759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43825705     iterations=    16 aa      1.42285       -0.771326         1.58698    
guidesymopt> BEST orientation guidesym value     -21.40046885     for aa    -0.8903486988        0.1728448986         1.085608108     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9048588     RMS=    0.7437419224E-02
guidesymcheck> mean and sd:         0.4316125783        0.4063715201 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.7972102581        1.7972102581       -3.6559183706
      15        1.8879900203        1.8879900203       -3.6677534566
guidesymcheck> suggest replacing atom       15 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1575 E=     -119.4918939268 steps=   97 RMS= 0.79326E-02                               t=       98.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1576 E=     -119.6842664252 steps=   53 RMS= 0.62702E-02                               t=       98.8
guidesymcheck> mean and sd:         0.4151365525        0.3591365760 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5673198948        3.3645301529       -2.4569535106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1577 E=    -118.746341176705     steps=  126 RMS= 0.73849E-02 Markov E=    -120.904858834827     t=       98.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1578 E=    -119.720047964283     steps=   89 RMS= 0.75283E-02 Markov E=    -120.904858834827     t=       98.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1579 E=    -120.916606408538     steps=   59 RMS= 0.76163E-02 Markov E=    -120.904858834827     t=       98.9
guidesymopt> initial guidesym value for identity orientation=    -20.36516105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47164415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88966523     iterations=    10 aa     -1.52406        0.364705        -2.02546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97008231     iterations=    11 aa     0.787634         2.13648        0.671544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64977258     iterations=     7 aa     0.394639        -1.79713        -1.90379    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97008231     iterations=    10 aa    -0.988705       -0.797737E-01   -0.968890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13907247     iterations=    14 aa     0.968349       -0.267681         1.35478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54395688     iterations=    11 aa    -0.690763        -1.63424       -0.456717    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13907247     iterations=    21 aa     -2.47349        -1.06441         1.32036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64977258     iterations=     6 aa      1.46847       -0.174761        0.428824E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88966523     iterations=    28 aa    -0.888219       -0.892969       -0.322928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97008231     iterations=    12 aa     0.550969        -1.18987         2.51286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49527292     iterations=     8 aa     -3.08550        0.456881E-02   -0.253143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51728463     iterations=    22 aa    -0.202393E-02    0.246849        -2.24565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13907247     iterations=    12 aa      1.01387       -0.178104         1.52895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13907247     iterations=    32 aa      2.44406         1.44640        -1.40996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.35326738     iterations=    15 aa    -0.101833         1.01678         1.74162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88966523     iterations=     9 aa      1.62557         1.03497       -0.553105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54395688     iterations=     9 aa     -2.32236       -0.253217E-01    -1.92678    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.47164415     iterations=    18 aa    -0.685439        -1.49618         3.32337    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47164415     iterations=    16 aa    -0.634276        0.610467       -0.418394E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.35326738     iterations=    13 aa     0.534671        0.712782        0.368942    
guidesymopt> BEST orientation guidesym value     -21.47164415     for aa    -0.6854390959        -1.496183397         3.323370454     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9166064     RMS=    0.7616309080E-02
guidesymcheck> mean and sd:         0.4039078790        0.3467868499 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5460106596        1.5460106596       -3.6388180399
      15        1.6768524444        1.6768524444       -3.6721029737
guidesymcheck> suggest replacing atom       15 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1580 E=     -120.2973418984 steps=   93 RMS= 0.70442E-02                               t=       99.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1581 E=     -119.6846627817 steps=   54 RMS= 0.43486E-02                               t=       99.0
guidesymcheck> mean and sd:         0.4025126344        0.3198569442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4235259977        2.9695366573       -2.4627849053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1582 E=    -119.840682086922     steps=  149 RMS= 0.77585E-02 Markov E=    -120.916606408538     t=       99.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1583 E=    -120.329169698349     steps=  118 RMS= 0.54489E-02 Markov E=    -120.916606408538     t=       99.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1584 E=    -119.669343334284     steps=  140 RMS= 0.65543E-02 Markov E=    -120.916606408538     t=       99.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1585 E=    -120.918086033037     steps=   54 RMS= 0.71718E-02 Markov E=    -120.916606408538     t=       99.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1586 E=    -120.792465879932     steps=   70 RMS= 0.70814E-02 Markov E=    -120.918086033037     t=       99.4
guidesymopt> initial guidesym value for identity orientation=    -20.40353859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43004047    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.41124242     iterations=    23 aa      1.51402        -2.32010         1.27416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98744060     iterations=    27 aa      1.78067        -2.06244        -1.40467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22995513     iterations=    14 aa     0.531285         1.26279         2.43928    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.41124242     iterations=    14 aa     -1.27071        -1.90995        0.309182    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68126758     iterations=     8 aa     -1.53775       -0.849495        0.920650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06685021     iterations=    10 aa     -2.46337       -0.100475E-01     1.02266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.41124242     iterations=     9 aa     -2.39766        0.593089       -0.916611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06685021     iterations=    20 aa      1.11224        0.131663         2.05620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06685021     iterations=     7 aa    -0.391005E-02   -0.960800        -1.05759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57726524     iterations=    15 aa    -0.397456E-01    0.244739        -2.22672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.41124242     iterations=    20 aa     0.969590       -0.394751        -1.98982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92998191     iterations=     7 aa     0.100407        -1.32599         1.16172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06685021     iterations=    17 aa     -1.63735       -0.430101        -3.28539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92998191     iterations=     5 aa      1.52273         1.17360       -0.425656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47323180     iterations=     8 aa    -0.576370         1.35074        0.807728    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43004047     iterations=    10 aa    -0.989912        0.289656        0.871780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47323180     iterations=     9 aa      1.36903        0.843298        -1.50211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98744060     iterations=    10 aa    -0.922195         2.42487         1.29483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06685021     iterations=    10 aa     -2.43597        0.118453        0.977460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98744060     iterations=    10 aa     0.380881        -1.17432         2.26859    
guidesymopt> BEST orientation guidesym value     -21.43004047     for aa    -0.5571336068        0.8339290774       -0.4028893428     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7924659     RMS=    0.7081413653E-02
guidesymcheck> mean and sd:         0.3869709050        0.2589036456 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4033757502        0.2842641058 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3915012912        2.1058894684       -3.6117806390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1587 E=    -120.917532042588     steps=   57 RMS= 0.74414E-02 Markov E=    -120.792465879932     t=       99.4
guidesymopt> initial guidesym value for identity orientation=    -20.56282728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61501241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.40591035     iterations=    16 aa     0.758311        -2.36384         1.04709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62735747     iterations=    17 aa     -2.22821       -0.713475E-02     1.38773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.61501241     iterations=    16 aa     0.258518         1.17463        -1.86442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.40591035     iterations=    10 aa    -0.923212        0.952715         2.70781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89717826     iterations=     7 aa     0.591684        -1.33797         1.72908    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.61501241     iterations=    11 aa    -0.690736        0.742918       -0.129309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99320386     iterations=    11 aa    -0.818222       -0.900642        -2.38369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.40591035     iterations=    14 aa     0.529343        0.741340        0.206025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89717826     iterations=     7 aa     0.484678         1.85809        0.472958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99320386     iterations=    10 aa      2.08538         1.75036        -1.33264    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.61501241     iterations=    20 aa    -0.948248        0.408406        0.627649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08551371     iterations=    20 aa    -0.774016       -0.812776        -2.97454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44376315     iterations=     7 aa     -1.16450        0.516190       -0.898147    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.61501241     iterations=    10 aa      2.24130         1.02165         1.26370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01439554     iterations=    11 aa      1.08099         1.93610        0.451542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.40591035     iterations=    11 aa     0.758115        0.516895       -0.449074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57390670     iterations=     5 aa    -0.700515        0.269437        -2.53592    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.61501241     iterations=    20 aa     -1.04855        0.193011         1.03454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57390670     iterations=     9 aa    -0.464281         2.65903        0.553327    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55394519     iterations=    10 aa      1.18883        0.913623        -1.42819    
guidesymopt> BEST orientation guidesym value     -21.61501241     for aa    -0.6907359384        0.7429181457       -0.1293088639     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9175320     RMS=    0.7441372402E-02
guidesymcheck> mean and sd:         0.3788973924        0.2792981512 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3788460713        0.2834646400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3391895906        1.8940997243       -3.6385131488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1588 E=    -120.036208927811     steps=   89 RMS= 0.56719E-02 Markov E=    -120.917532042588     t=       99.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1589 E=    -120.502203583678     steps=   81 RMS= 0.69438E-02 Markov E=    -120.917532042588     t=       99.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1590 E=    -119.377566071973     steps=  121 RMS= 0.63321E-02 Markov E=    -120.917532042588     t=       99.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1591 E=    -120.406983052688     steps=   95 RMS= 0.78016E-02 Markov E=    -120.917532042588     t=       99.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1592 E=    -120.132566645728     steps=   70 RMS= 0.76087E-02 Markov E=    -120.917532042588     t=       99.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1593 E=    -119.548351657565     steps=  106 RMS= 0.71719E-02 Markov E=    -120.917532042588     t=       99.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1594 E=    -120.130349255213     steps=   61 RMS= 0.71534E-02 Markov E=    -120.917532042588     t=       99.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1595 E=    -120.185856648841     steps=   84 RMS= 0.77834E-02 Markov E=    -120.917532042588     t=       99.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1596 E=    -119.901842249802     steps=   75 RMS= 0.65308E-02 Markov E=    -120.917532042588     t=       99.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1597 E=    -119.824133065988     steps=  184 RMS= 0.64409E-02 Markov E=    -120.917532042588     t=      100.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1598 E=    -120.063421229046     steps=  154 RMS= 0.69660E-02 Markov E=    -120.917532042588     t=      100.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1599 E=    -120.055834230651     steps=  160 RMS= 0.76827E-02 Markov E=    -120.917532042588     t=      100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1600 E=    -120.917117159136     steps=   63 RMS= 0.73918E-02 Markov E=    -120.917532042588     t=      100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1601 E=    -119.406177468036     steps=  148 RMS= 0.70128E-02 Markov E=    -120.917117159136     t=      100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1602 E=    -120.917096399065     steps=   77 RMS= 0.67090E-02 Markov E=    -120.917117159136     t=      100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1603 E=    -119.595096690687     steps=   73 RMS= 0.51779E-02 Markov E=    -120.917096399065     t=      100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1604 E=    -120.917950911301     steps=   77 RMS= 0.56580E-02 Markov E=    -120.917096399065     t=      100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1605 E=    -120.435806954039     steps=  115 RMS= 0.70837E-02 Markov E=    -120.917950911301     t=      100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1606 E=    -120.858362072072     steps=   72 RMS= 0.49995E-02 Markov E=    -120.917950911301     t=      100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1607 E=    -120.447123594255     steps=   70 RMS= 0.79007E-02 Markov E=    -120.917950911301     t=      100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1608 E=    -120.487136871120     steps=   81 RMS= 0.71052E-02 Markov E=    -120.917950911301     t=      100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1609 E=    -120.276575565872     steps=  102 RMS= 0.78251E-02 Markov E=    -120.917950911301     t=      100.7
guidesymopt> initial guidesym value for identity orientation=    -20.00646520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98693127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73617622     iterations=    15 aa    -0.697535       -0.593266        0.133810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28102171     iterations=    16 aa    -0.171247       -0.204738        0.116301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73617622     iterations=     9 aa     0.554424         2.27044        0.739924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03524424     iterations=    11 aa     -1.01920        -2.16110         1.30980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73444552     iterations=     7 aa      1.68211         1.35122       -0.206881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52914461     iterations=    10 aa     -1.44692        0.843785       -0.683739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83543350     iterations=    20 aa     -2.24872        -1.67817         1.24944    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98693127     iterations=    10 aa     0.510407        -2.37608         1.07643    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98693127     iterations=    17 aa    -0.507219         1.11850         2.23823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19995139     iterations=    10 aa      1.13618         1.35875        0.656939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40076590     iterations=    17 aa    -0.928137        0.800251       -0.571697    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08493626     iterations=    16 aa    -0.835586        0.590230        0.303389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98693127     iterations=    16 aa      1.09171       -0.539520        -2.20322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18936291     iterations=     9 aa    -0.139468         1.38217        0.262870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29519441     iterations=    10 aa      1.20759       -0.699021         1.29076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29519441     iterations=    26 aa      1.74965         1.36455        -1.53677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73617622     iterations=    27 aa     0.423941         2.31844        0.796972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40210546     iterations=    21 aa      2.15447        0.663511         1.63418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72229865     iterations=     9 aa     0.200745         2.52772         1.00992    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73444552     iterations=    10 aa     0.101212E-02    -1.07469         1.30587    
guidesymopt> BEST orientation guidesym value     -21.08493626     for aa    -0.8355862558        0.5902295462        0.3033889846     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2765756     RMS=    0.7825135379E-02
guidesymcheck> mean and sd:         0.4495204237        0.3964051967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4870227723        2.4870227723       -3.6580512383
guidesymcheck> mean and sd:         0.4347995224        0.3379303909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5148209947        4.0018437669       -3.6580512383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1610 E=    -120.277006824784     steps=   80 RMS= 0.62195E-02 Markov E=    -120.276575565872     t=      100.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1611 E=    -118.764983424236     steps=  167 RMS= 0.73190E-02 Markov E=    -120.277006824784     t=      100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1612 E=    -120.155275259423     steps=  104 RMS= 0.69760E-02 Markov E=    -120.277006824784     t=      101.0
guidesymopt> initial guidesym value for identity orientation=    -20.48775662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48709664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99627170     iterations=    12 aa    -0.979934        0.780449        -2.43757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03323361     iterations=    18 aa    -0.358488         2.32147        0.957484    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22438613     iterations=     8 aa     0.849215        0.418235       -0.663180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54131762     iterations=     8 aa     -1.39033        0.326378         1.23590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05000545     iterations=    20 aa    -0.665928         2.38803       -0.503540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03323361     iterations=    20 aa     0.853485        -1.04627         2.52051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72581018     iterations=     6 aa    -0.900506        0.811354       -0.543303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22438613     iterations=    11 aa     -2.38243        0.838715        -1.15546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70962184     iterations=    12 aa     0.887424E-01   -0.331437         1.93615    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48709664     iterations=    15 aa      1.36246        -1.61942       -0.136611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05000545     iterations=    20 aa     -1.57112       -0.509799        -3.76167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70076877     iterations=    13 aa    -0.176439        -1.32344        -1.08373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70076877     iterations=    10 aa     -2.25607       -0.558877         1.63572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99627170     iterations=    16 aa     0.816763         2.12452        0.576649    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.48709664     iterations=    14 aa    -0.450647        0.948791       -0.673480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70076877     iterations=    25 aa      3.09298        0.773979E-01    -2.00261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38719683     iterations=     9 aa     0.457519       -0.275193        -1.66122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05000545     iterations=    10 aa     0.704995         2.57365       -0.906714    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.48709664     iterations=    19 aa    -0.598038        0.844098       -0.359532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05000545     iterations=    13 aa     -2.46266        -1.09047        0.937888    
guidesymopt> BEST orientation guidesym value     -21.48709664     for aa    -0.4506468548        0.9487911566       -0.6734798004     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1552753     RMS=    0.6975955104E-02
guidesymcheck> mean and sd:         0.4270243011        0.4241312448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.6661011206        2.6661011206       -3.6355177038
guidesymcheck> mean and sd:         0.4004512988        0.3360919924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5669763838        4.2330775045       -3.6355177038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1613 E=    -119.490088842294     steps=  119 RMS= 0.76515E-02 Markov E=    -120.155275259423     t=      101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1614 E=    -119.864422177104     steps=  106 RMS= 0.49512E-02 Markov E=    -120.155275259423     t=      101.1
guidesymopt> initial guidesym value for identity orientation=    -20.23926924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27648796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83844208     iterations=    21 aa     0.752646       -0.135536         1.07875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91671772     iterations=    10 aa      2.25498       -0.608683       -0.735419    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53385371     iterations=     8 aa     0.777876         2.15856         1.41331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83844208     iterations=     9 aa    -0.173597         2.52913       -0.662453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57974409     iterations=    10 aa     -1.41905        -1.39266         1.08365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91948419     iterations=    15 aa      1.10077       -0.144340        -1.70177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24794966     iterations=     8 aa     0.274309E-01   -0.269664E-01    -2.03276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91948419     iterations=    21 aa      1.64204        -2.10778         1.38714    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27648796     iterations=    12 aa      2.21095         1.34960         1.33562    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27648796     iterations=    10 aa     -1.12683       -0.438269         2.07661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83844208     iterations=    11 aa     -2.18184        -1.84369         1.07660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91948419     iterations=    10 aa     0.653644        -2.34036         1.09881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71526382     iterations=     9 aa     -1.55273       -0.448066        0.560242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76263048     iterations=    12 aa     0.234287       -0.948372        -1.01982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44677479     iterations=    10 aa     -1.13154        -1.27410        -1.36155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59568562     iterations=    10 aa     -1.99955       -0.495266        0.981772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18132664     iterations=     7 aa     -1.56482       -0.735754       -0.722372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83844208     iterations=    16 aa     -1.94400         1.43767        0.980170E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59568562     iterations=    10 aa    -0.991408         1.72882       -0.712622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91948419     iterations=     7 aa     -1.07861         1.00430         2.80998    
guidesymopt> BEST orientation guidesym value     -21.27648796     for aa    -0.9437478904        0.3459472981        0.7840807874     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8644222     RMS=    0.4951191887E-02
guidesymcheck> mean and sd:         0.4463530432        0.4252476555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.7036395473        2.7036395473       -3.7535164810
guidesymcheck> mean and sd:         0.4192139357        0.3141879166 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1615 E=    -119.250579590118     steps=  121 RMS= 0.61728E-02 Markov E=    -119.864422177104     t=      101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1616 E=    -119.971945128550     steps=   74 RMS= 0.69219E-02 Markov E=    -119.864422177104     t=      101.3
guidesymopt> initial guidesym value for identity orientation=    -20.22083514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24295105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29004964     iterations=     8 aa     0.103144        0.246202E-01     1.99144    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24295105     iterations=    15 aa    -0.160563        -1.03815         1.26873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88746566     iterations=    17 aa     0.447397        0.813901        0.503145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47345437     iterations=     8 aa      1.31985        0.239785        0.303807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30993915     iterations=     8 aa      1.90228       -0.121052       -0.245219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75036827     iterations=    13 aa     0.711679       -0.558864        0.284908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75036827     iterations=    11 aa    -0.885466       -0.967090        -2.70097    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24295105     iterations=    14 aa     -1.05363        0.816434        -2.47373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24435891     iterations=     9 aa    -0.455241       -0.639707         1.51728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24295105     iterations=    12 aa    -0.529908       -0.831089        0.513599    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42291794     iterations=    13 aa    -0.209474        -2.31723       -0.988206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47867220     iterations=    12 aa    -0.176597         2.04994        -2.01529    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42291794     iterations=    14 aa    -0.551375        -2.32930        -1.12324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88746566     iterations=    12 aa      1.03972       -0.768267        -2.59096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24705399     iterations=    13 aa      2.27485        -1.06688        0.722905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51131304     iterations=    25 aa     0.520315         2.62427        0.670628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75036827     iterations=    22 aa     0.675177       -0.599286        0.172782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75036827     iterations=    28 aa      1.82468         2.06505        -1.32779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27812683     iterations=    13 aa      1.99339        0.603761        -2.14073    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42291794     iterations=     9 aa    -0.511920        0.872972       -0.492122    
guidesymopt> BEST orientation guidesym value     -21.42291794     for aa    -0.2094737417        -2.317232392       -0.9882063227     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9719451     RMS=    0.6921892162E-02
guidesymcheck> mean and sd:         0.3655275138        0.3232753306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5555596364        1.5555596364       -3.9190175597
guidesymcheck> mean and sd:         0.3937023106        0.4778135456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.4330646742        4.9886243106       -3.9190175597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1617 E=    -118.974916957797     steps=  132 RMS= 0.73733E-02 Markov E=    -119.971945128550     t=      101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1618 E=    -119.857979202611     steps=  113 RMS= 0.72987E-02 Markov E=    -119.971945128550     t=      101.5
guidesymopt> initial guidesym value for identity orientation=    -20.01701780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27155005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80675556     iterations=    10 aa     0.425453E-01    -2.36946        0.795206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80675556     iterations=     9 aa      1.06038       -0.313860        -2.04402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80675556     iterations=    23 aa    -0.659098        -2.18649        0.484750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07173798     iterations=    10 aa     -2.76726        -1.40304        0.157085    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27155005     iterations=    11 aa    -0.932381E-01     1.04639        -1.19604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80675556     iterations=    12 aa     -2.01128        -1.04122       -0.374499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80675556     iterations=    23 aa     -1.70442        -1.45503       -0.128837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98282947     iterations=     6 aa    -0.898155       -0.420104       -0.523338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98282947     iterations=     9 aa     -1.06305        0.798708        -2.44399    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27155005     iterations=    16 aa    -0.393948        0.918876       -0.620636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80675556     iterations=    20 aa      1.03399       -0.112641        -1.72286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24089629     iterations=     9 aa    -0.218590        0.411317E-01    0.145802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80675556     iterations=    16 aa    -0.146061         1.01552         1.64038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80675556     iterations=    18 aa      1.01788       -0.386005E-01    -1.59498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24089629     iterations=     8 aa    -0.202371       -0.158746         1.84014    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07866090     iterations=    15 aa      1.12007         1.30891        0.581722    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27155005     iterations=     8 aa     -1.87778        -1.96492        -1.45026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98282947     iterations=    11 aa    -0.544310         2.37381         1.14048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80675556     iterations=    13 aa     -1.04433        -1.99672        0.284892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07866090     iterations=    21 aa      1.15963        -1.97877        -2.03475    
guidesymopt> BEST orientation guidesym value     -21.27155005     for aa      2.328073823        0.5793825491E-01    0.9374061965     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8579792     RMS=    0.7298704411E-02
guidesymcheck> mean and sd:         0.4030269458        0.3221950228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4930339446        1.4930339446       -3.7537686100
guidesymcheck> mean and sd:         0.4193907087        0.3644419600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8643748814        2.7776238885       -3.7966467671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1619 E=    -119.489809241685     steps=  101 RMS= 0.70136E-02 Markov E=    -119.857979202611     t=      101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1620 E=    -119.951549415230     steps=  106 RMS= 0.78592E-02 Markov E=    -119.857979202611     t=      101.6
guidesymopt> initial guidesym value for identity orientation=    -20.66801543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89747410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89747410     iterations=     9 aa     0.761988       -0.554441        0.355797    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41236829     iterations=    16 aa     -2.39711        -1.68774        -1.50469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02765554     iterations=    15 aa    -0.741421         1.66933        -1.64636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59621667     iterations=     8 aa     -1.01329        -2.54216         1.26689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02765554     iterations=     9 aa     -1.38760       -0.870737        0.984966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58257127     iterations=    11 aa      1.94061        -1.75904        -1.15055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81129346     iterations=     9 aa      2.87298        0.730137       -0.218003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02765554     iterations=    10 aa      1.42423        0.888689        0.966187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81129346     iterations=     8 aa     -1.95899         2.35647        0.332288    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41236829     iterations=     9 aa    -0.765341        0.583997        0.255377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42462833     iterations=     8 aa     -1.78718        0.437621E-01     2.52020    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41236829     iterations=     8 aa    -0.502598        0.827435       -0.432398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27309045     iterations=     8 aa     -1.98707       -0.962630         1.82304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89747410     iterations=    10 aa    -0.400353        -1.07042        -2.02033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12434635     iterations=    21 aa      1.00097         1.96637        0.367011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89747410     iterations=    16 aa      1.09958        0.383157         2.10652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81129346     iterations=    17 aa    -0.833781         2.87106        0.261616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87549550     iterations=     8 aa     0.512875        -2.30532        0.828738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66588571     iterations=    11 aa    -0.159690        -1.70909         2.12171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91508330     iterations=    12 aa      1.12053       -0.405287        -1.91734    
guidesymopt> BEST orientation guidesym value     -21.41236829     for aa     -2.397113951        -1.687741022        -1.504690850     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9515494     RMS=    0.7859222454E-02
guidesymcheck> mean and sd:         0.4156356254        0.3354408534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7821862794        1.7821862794       -3.7032629198
guidesymcheck> mean and sd:         0.4238901628        0.4026855521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.5400257281        4.3222120075       -3.7032629198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1621 E=    -119.861988076544     steps=  124 RMS= 0.63255E-02 Markov E=    -119.951549415230     t=      101.7
guidesymopt> initial guidesym value for identity orientation=    -20.67047542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05542266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49774705     iterations=    11 aa      1.00674        -1.98763       -0.355373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74876305     iterations=    16 aa     -1.35831       -0.647041        0.875310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69823051     iterations=    13 aa    -0.776266         1.78173        -1.92892    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49774705     iterations=    13 aa      1.43498        0.848014        -3.18770    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.49774705     iterations=    14 aa     -1.04818       -0.695280E-01     1.55657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83887184     iterations=     8 aa     -1.35938       -0.592738        -2.65516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.27817401     iterations=    14 aa      1.13279         1.61360        0.261344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69781854     iterations=    10 aa      1.83870        0.364025        -1.77433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87043576     iterations=    12 aa     -2.37709        0.836883        0.297998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98745413     iterations=    11 aa      1.11934       -0.182714        -1.57225    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.49774705     iterations=     8 aa     -1.07529       -0.594513         2.33122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98745413     iterations=    12 aa     0.394496E-01     1.12127         1.50212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98745413     iterations=    20 aa    -0.203718E-01     1.13831         1.59619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89963072     iterations=    20 aa    -0.266138         1.33645        0.421652    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70089068     iterations=     9 aa     -1.94878       -0.729251        0.953971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03300801     iterations=    14 aa     0.592975E-02    -1.03115         1.48379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69781854     iterations=     8 aa      1.83857        0.364262        -1.77415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71299045     iterations=    12 aa     -1.19465         1.24813       -0.123493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89963072     iterations=    15 aa      1.38892        0.746460        -1.68197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98745413     iterations=    12 aa     -1.49069        -1.53098        0.108162    
guidesymopt> BEST orientation guidesym value     -21.49774705     for aa      1.006744730        -1.987627491       -0.3553726753     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8619881     RMS=    0.6325524162E-02
guidesymcheck> mean and sd:         0.4171174832        0.3578935133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4188254395        0.3814097355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8343313596        3.2517646158       -3.7808192391
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1622 E=    -120.158641693977     steps=  129 RMS= 0.77087E-02 Markov E=    -119.861988076544     t=      101.8
guidesymopt> initial guidesym value for identity orientation=    -20.87401813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17408741    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26580929     iterations=    10 aa      2.32390        -1.75152         1.36546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15828553     iterations=     8 aa      1.09603        0.102249         1.70321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15828553     iterations=     7 aa      1.08399        0.938033         2.76044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18538999     iterations=    11 aa     -1.56379         1.89540         1.40744    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.50410075     iterations=    11 aa      1.44874        -1.66870       -0.678767E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18538999     iterations=     6 aa     -1.12977       -0.314359        -1.29216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.26580929     iterations=     9 aa     -2.19461         1.72871        -1.31297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75808415     iterations=    11 aa     0.174986        -1.19886       -0.239804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09526259     iterations=    12 aa     0.301630        0.218163        -1.06747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70127579     iterations=     8 aa    -0.272753       -0.323590E-01   -0.972374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16698476     iterations=     8 aa     -2.02513         1.43617        0.319615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75808415     iterations=    10 aa    -0.343083        -1.21844       -0.968726    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50410075     iterations=    10 aa      2.36669        0.919202E-01    0.882555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.25146444     iterations=    24 aa    -0.933029        0.203729        -1.65471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75808415     iterations=     8 aa      1.08482       -0.719802         1.21960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18538999     iterations=     5 aa      2.33382       -0.195100        -1.23855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12167139     iterations=     7 aa      1.10453        0.413627         1.71144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23806832     iterations=     8 aa     0.822280        0.618986       -0.130154    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.50410075     iterations=    18 aa    -0.534675        0.769166       -0.312250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76767477     iterations=    10 aa      2.30366        0.682651        0.217090    
guidesymopt> BEST orientation guidesym value     -21.50410075     for aa      2.366691595        0.9192022132E-01    0.8825551886     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1586417     RMS=    0.7708662334E-02
guidesymcheck> mean and sd:         0.4374125133        0.4089203750 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.6743888614        1.6743888614       -3.5485828176
      17        1.7517398195        1.7517398195       -3.7316922212
      13        2.2109795583        2.2109795583       -3.5560540445
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1623 E=     -119.1433575408 steps=  128 RMS= 0.71085E-02                               t=      101.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1624 E=     -119.1381980474 steps=  131 RMS= 0.65876E-02                               t=      102.0
guidesymcheck> mean and sd:         0.4227824503        0.3930812607 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.7559475262        3.1186762512       -3.6580341872
      13        2.6507942507        4.8617738090       -3.4632952167
guidesymcheck> suggest replacing atom       13 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1625 E=     -120.0139688228 steps=  122 RMS= 0.75383E-02                               t=      102.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1626 E=     -120.1534706475 steps=   69 RMS= 0.70848E-02                               t=      102.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1627 E=    -120.321059966954     steps=  112 RMS= 0.73470E-02 Markov E=    -120.158641693977     t=      102.2
guidesymopt> initial guidesym value for identity orientation=    -20.60319374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14447694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75507839     iterations=     9 aa     0.977202         1.67644         1.51082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14447694     iterations=    10 aa      1.08753        0.154397         1.78089    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89262627     iterations=    10 aa     0.461464        -2.43051         2.15211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75187362     iterations=     8 aa     0.283600       -0.976907E-02    -1.91716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08553382     iterations=    11 aa     -2.32091       -0.437997       -0.774178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73025553     iterations=     7 aa    -0.198373        -2.73838        -1.33806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60818337     iterations=     6 aa     -2.39655         1.30079       -0.642581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56118153     iterations=    13 aa     -1.98198       -0.450494         1.25228    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.75753030     iterations=    12 aa     0.350427        -2.29667       -0.703729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03504072     iterations=    14 aa      1.01412        0.856874         2.26389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09842018     iterations=     9 aa      1.11101       -0.103025        -1.43973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75527029     iterations=     8 aa      2.11686         2.15017       -0.664635    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.75753030     iterations=     8 aa     0.403243E-01    -2.36817       -0.834660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14447694     iterations=    13 aa     -2.31002        -1.22230         1.29111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63549490     iterations=    12 aa     0.760334         1.08856         1.39817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75012700     iterations=    10 aa     -2.42065        0.852035        0.862976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49336492     iterations=     8 aa     0.312879       -0.287515         2.28144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14447694     iterations=    15 aa     -1.93553        -2.13009         1.46139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03504072     iterations=    21 aa     -1.31266         1.69792       -0.402355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03504072     iterations=     8 aa     0.963936         1.00297         2.43460    
guidesymopt> BEST orientation guidesym value     -21.75753030     for aa     0.4032433011E-01    -2.368170146       -0.8346595794     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3210600     RMS=    0.7347004042E-02
guidesymcheck> mean and sd:         0.3449724914        0.2768626441 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3832480008        0.3929675906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.5437656263        3.7157164867       -3.7535464213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1628 E=    -120.156424388826     steps=  123 RMS= 0.72178E-02 Markov E=    -120.321059966954     t=      102.3
guidesymopt> initial guidesym value for identity orientation=    -20.24387671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31643963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74442471     iterations=    12 aa     -1.35385        -2.32616         1.37997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46793351     iterations=     8 aa     0.742973        -1.24754        -2.03780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37215152     iterations=    12 aa      2.34907       -0.856111        -2.15002    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31643963     iterations=    12 aa      2.24703         1.25798         1.23707    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73248433     iterations=    14 aa     -2.25734       -0.292018       -0.654306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07119035     iterations=     8 aa     0.911076       -0.382827         2.56672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60447116     iterations=     7 aa      2.03468         1.11806       -0.185591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64244740     iterations=    15 aa     -1.56154       -0.703842        -3.38814    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31643963     iterations=    11 aa     -1.00058        -2.35942        -1.22268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29001629     iterations=     8 aa      1.27029         1.12729         1.51100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73248433     iterations=    19 aa    -0.784920        -2.10817        0.541484    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31643963     iterations=    22 aa     0.649345        -2.17588       -0.590693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64244740     iterations=     7 aa     -2.42861       -0.530019        0.987335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51421825     iterations=    10 aa     -1.98037         1.82925        0.113331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64244740     iterations=    15 aa    -0.753277       -0.993836        -2.61536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45276214     iterations=    11 aa     0.366402       -0.174305        -3.03528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74442471     iterations=    11 aa     -1.93642         1.02088       -0.969032E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73248433     iterations=    11 aa     0.341368        -2.39807         1.03488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60447116     iterations=    26 aa      2.35276        0.344954       -0.536643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28476074     iterations=    10 aa     0.291140         1.31165       -0.588681    
guidesymopt> BEST orientation guidesym value     -21.31643963     for aa      2.247027388         1.257979020         1.237074512     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1564244     RMS=    0.7217828510E-02
guidesymcheck> mean and sd:         0.3874668509        0.3209632730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3806970381        1.3806970381       -3.5459769204
guidesymcheck> mean and sd:         0.4156601190        0.4854304547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.2917673547        3.9202416016       -3.6161943476
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1629 E=    -119.710544870051     steps=  115 RMS= 0.74376E-02 Markov E=    -120.156424388826     t=      102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1630 E=    -119.706909421639     steps=   99 RMS= 0.60969E-02 Markov E=    -120.156424388826     t=      102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1631 E=    -119.333823680413     steps=  100 RMS= 0.68578E-02 Markov E=    -120.156424388826     t=      102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1632 E=    -119.921891970728     steps=   67 RMS= 0.73628E-02 Markov E=    -120.156424388826     t=      102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1633 E=    -119.019594915185     steps=  113 RMS= 0.76379E-02 Markov E=    -120.156424388826     t=      102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1634 E=    -120.154074879339     steps=   70 RMS= 0.67073E-02 Markov E=    -120.156424388826     t=      102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1635 E=    -119.746390615082     steps=   92 RMS= 0.77797E-02 Markov E=    -120.154074879339     t=      102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1636 E=    -119.954640231151     steps=   92 RMS= 0.53359E-02 Markov E=    -120.154074879339     t=      102.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1637 E=    -120.048722541927     steps=  135 RMS= 0.74703E-02 Markov E=    -120.154074879339     t=      102.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1638 E=    -118.972936889466     steps=   72 RMS= 0.72200E-02 Markov E=    -120.154074879339     t=      102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1639 E=    -119.765846576484     steps=   95 RMS= 0.72498E-02 Markov E=    -120.154074879339     t=      102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1640 E=    -119.962388119080     steps=   64 RMS= 0.77835E-02 Markov E=    -120.154074879339     t=      103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1641 E=    -119.201153669734     steps=  189 RMS= 0.73586E-02 Markov E=    -120.154074879339     t=      103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1642 E=    -119.937670189803     steps=  110 RMS= 0.78192E-02 Markov E=    -120.154074879339     t=      103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1643 E=    -120.629919213875     steps=  156 RMS= 0.67956E-02 Markov E=    -120.154074879339     t=      103.2
guidesymopt> initial guidesym value for identity orientation=    -19.98366551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50050025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03951861     iterations=     6 aa      1.13939        0.284337        0.860337E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50050025     iterations=     9 aa     -2.09856        0.774996        0.137065    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78669604     iterations=    11 aa     -2.28880        0.448866        -1.06377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28569625     iterations=    14 aa     0.314558        -1.35213         2.00695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11200654     iterations=     9 aa      1.55140       -0.598557       -0.788918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52941135     iterations=     9 aa     0.561057        -1.04160         2.36934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49156104     iterations=    12 aa     0.664436         2.06222        0.505263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03671475     iterations=    15 aa     -1.95687        0.167463E-01     2.62866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01924902     iterations=    12 aa     -1.68605       -0.511860        0.802542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03951861     iterations=     8 aa     -1.93553       -0.356162       -0.755304E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49156104     iterations=     8 aa     -1.19385        0.419692        -2.08513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43899083     iterations=    28 aa     0.887751       -0.550273        0.301085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01924902     iterations=    12 aa     -1.37392         1.05568       -0.606471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11200654     iterations=    16 aa    -0.456943        -1.81214         1.78665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19487285     iterations=     8 aa      1.89101       -0.208966       -0.919985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74962512     iterations=    26 aa     -2.49275        0.555770        -1.03817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74962512     iterations=    12 aa     0.782861        0.402741       -0.747352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90213319     iterations=     6 aa      2.10792         1.08636        0.529066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04062426     iterations=    12 aa    -0.371273         1.58222        0.154141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53044256     iterations=    12 aa    -0.972471        0.288991        -1.89115    
guidesymopt> BEST orientation guidesym value     -20.78669604     for aa     -2.288800817        0.4488660300        -1.063765701     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6299192     RMS=    0.6795643715E-02
guidesymcheck> mean and sd:         0.4774000389        0.3725946368 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4999341755        0.4093277864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1644 E=    -120.629989898120     steps=   95 RMS= 0.73133E-02 Markov E=    -120.629919213875     t=      103.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1645 E=    -119.869590282089     steps=  112 RMS= 0.70433E-02 Markov E=    -120.629989898120     t=      103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1646 E=    -120.384937678009     steps=   95 RMS= 0.58402E-02 Markov E=    -120.629989898120     t=      103.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1647 E=    -119.479243226350     steps=   98 RMS= 0.79901E-02 Markov E=    -120.629989898120     t=      103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1648 E=    -119.254954153415     steps=  114 RMS= 0.74113E-02 Markov E=    -120.629989898120     t=      103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1649 E=    -119.647235123536     steps=  103 RMS= 0.71449E-02 Markov E=    -120.629989898120     t=      103.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1650 E=    -120.556494448490     steps=  105 RMS= 0.74517E-02 Markov E=    -120.629989898120     t=      103.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1651 E=    -119.842061864741     steps=   79 RMS= 0.79834E-02 Markov E=    -120.629989898120     t=      103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1652 E=    -120.570127362563     steps=  177 RMS= 0.65545E-02 Markov E=    -120.629989898120     t=      103.8
guidesymopt> initial guidesym value for identity orientation=    -19.90321009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30999950    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65047415     iterations=    20 aa     -1.08283        -1.95895        0.357354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95270727     iterations=     7 aa      1.60368         1.11460        0.645337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25204961     iterations=    11 aa     -1.38270       -0.959367         1.03887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98252413     iterations=     7 aa    -0.839256        -1.57748       -0.894169E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60126607     iterations=    12 aa      1.24128        -1.82251       -0.211147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60126607     iterations=    11 aa     0.600879        -2.17624       -0.570109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00276594     iterations=    16 aa     0.130304       -0.469812         2.48255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83374660     iterations=     8 aa      2.58727       -0.715740         1.15046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12283789     iterations=    11 aa    -0.173988        -1.59430        0.129634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09773348     iterations=    12 aa     0.490371         1.50824        -1.06374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61698228     iterations=    10 aa     -1.22566       -0.142575        -1.43354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00276594     iterations=     9 aa    -0.322826        0.470028        -3.04945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03969541     iterations=    12 aa    -0.593591       -0.880663         1.26145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61698228     iterations=     9 aa     -1.06309       -0.465882       -0.913352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00276594     iterations=     6 aa     0.281365         2.86600        0.418730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07992934     iterations=     8 aa     0.890176         1.81770        0.862562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60126607     iterations=    12 aa    -0.716785        0.616320        0.137052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32517773     iterations=     9 aa     -2.50317        -1.68742        0.279496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61698228     iterations=    12 aa      1.50972         1.36466       -0.240557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32517773     iterations=    13 aa     0.210074       -0.512064E-01    0.399908    
guidesymopt> BEST orientation guidesym value     -20.65047415     for aa     -1.082825461        -1.958947680        0.3573540938     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5701274     RMS=    0.6554477487E-02
guidesymcheck> mean and sd:         0.4516179987        0.2846316847 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4697976147        0.3276836043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5651487874        2.5901584395       -3.1794456575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1653 E=    -120.361412261518     steps=   93 RMS= 0.73336E-02 Markov E=    -120.570127362563     t=      103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1654 E=    -119.617595389170     steps=  110 RMS= 0.76496E-02 Markov E=    -120.570127362563     t=      103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1655 E=    -118.849645446665     steps=   85 RMS= 0.74032E-02 Markov E=    -120.570127362563     t=      104.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1656 E=    -120.281848455729     steps=   61 RMS= 0.72677E-02 Markov E=    -120.570127362563     t=      104.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1657 E=    -120.147998548197     steps=  123 RMS= 0.64121E-02 Markov E=    -120.570127362563     t=      104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1658 E=    -119.082464564040     steps=   91 RMS= 0.79586E-02 Markov E=    -120.570127362563     t=      104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1659 E=    -119.692309287981     steps=  105 RMS= 0.65763E-02 Markov E=    -120.570127362563     t=      104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1660 E=    -120.244406222242     steps=  105 RMS= 0.62199E-02 Markov E=    -120.570127362563     t=      104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1661 E=    -119.670576486991     steps=  186 RMS= 0.75613E-02 Markov E=    -120.570127362563     t=      104.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1662 E=    -119.220141031178     steps=  167 RMS= 0.71305E-02 Markov E=    -120.570127362563     t=      104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1663 E=    -119.037390066152     steps=  121 RMS= 0.75261E-02 Markov E=    -120.570127362563     t=      104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1664 E=    -119.637700508431     steps=   63 RMS= 0.63669E-02 Markov E=    -120.570127362563     t=      104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1665 E=    -119.696224710739     steps=   76 RMS= 0.68374E-02 Markov E=    -120.570127362563     t=      104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1666 E=    -119.955495236281     steps=  127 RMS= 0.52270E-02 Markov E=    -120.570127362563     t=      104.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1667 E=    -120.973370140705     steps=  127 RMS= 0.66674E-02 Markov E=    -120.570127362563     t=      104.8
guidesymopt> initial guidesym value for identity orientation=    -19.86311593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27213767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11693906     iterations=    10 aa     -2.28671        -1.93188        0.134814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19477382     iterations=     8 aa     -2.42362        0.267906        0.256102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24383849     iterations=    12 aa     0.629121        0.459543       -0.666320    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80349687     iterations=    15 aa     0.760788        -3.40302        -1.65341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27213767     iterations=     7 aa     -2.44311       -0.451436       -0.273016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80349687     iterations=    19 aa      2.21244        0.744819E-01    -1.09728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11693906     iterations=    12 aa      2.85183         1.65731       -0.104504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16754257     iterations=     8 aa     -2.15978       -0.864417        -1.88452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52601167     iterations=     9 aa    -0.389547        -2.30355        0.678870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93409824     iterations=    10 aa    -0.159759         1.25811        0.171282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56426337     iterations=    12 aa    -0.469473         2.19681       -0.559042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41465584     iterations=    11 aa     -1.38670        0.218544        -1.45371    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80349687     iterations=     7 aa    -0.260353        -1.12316        0.719342    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80349687     iterations=    11 aa      2.15619        0.275984       -0.993679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69364020     iterations=    11 aa      2.01668       -0.565456         2.17053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05779918     iterations=    11 aa    -0.261632        -2.27772        -2.29254    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80349687     iterations=    11 aa     -1.37445        0.742649        -2.45615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11693906     iterations=     8 aa     0.164240        0.483253E-01    0.277689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56426337     iterations=    11 aa      1.12456        0.707665         2.54543    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80349687     iterations=     9 aa     -1.25175       -0.113767        -1.49631    
guidesymopt> BEST orientation guidesym value     -20.80349687     for aa     -1.374447861        0.7426486469        -2.456149509     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9733701     RMS=    0.6667438347E-02
guidesymcheck> mean and sd:         0.4393578315        0.3288120199 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4398531109        0.3286065681 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1668 E=    -119.266092939447     steps=  115 RMS= 0.62788E-02 Markov E=    -120.973370140705     t=      104.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1669 E=    -121.015057660387     steps=   54 RMS= 0.62214E-02 Markov E=    -120.973370140705     t=      104.9
guidesymopt> initial guidesym value for identity orientation=    -19.89984702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98930231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98930231     iterations=    11 aa      2.16049        0.216839        -1.01269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00903098     iterations=    13 aa    -0.524503         1.58554         2.52484    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32625500     iterations=    15 aa     0.587313       -0.783412        -2.73298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11709440     iterations=    17 aa      1.67263        0.118498        0.153479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41965519     iterations=     7 aa      2.34312        0.611070        0.950291    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98930231     iterations=     9 aa      2.22713       -0.614758E-01    -1.15305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62880916     iterations=    14 aa    -0.316789         2.23036       -0.650226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41965519     iterations=    18 aa    -0.836920        -2.44365        -1.20041    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98930231     iterations=    16 aa      2.25450       -0.237278        -1.23423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51559817     iterations=    11 aa     -1.20269       -0.402625       -0.607848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62880916     iterations=    10 aa     0.517698       -0.820636       -0.296118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67575204     iterations=    20 aa     0.405307E-01     1.03810         1.35160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62880916     iterations=    13 aa     -2.15686        -1.67547         1.43010    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96915222     iterations=     7 aa    -0.692999       -0.743680         2.07260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11709440     iterations=    10 aa     0.716201        -1.88332        -1.67661    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98930231     iterations=    13 aa     -1.37177        0.766650        -2.44983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62880916     iterations=     9 aa     0.860310E-01    -1.02725        -1.17343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11709440     iterations=    11 aa      1.05211        -1.56739        -1.38261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32625500     iterations=    18 aa     -2.44961        0.906932       -0.710313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27411056     iterations=     8 aa    -0.183541       -0.358560         1.05231    
guidesymopt> BEST orientation guidesym value     -20.98930231     for aa      2.160489631        0.2168390537        -1.012692524     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0150577     RMS=    0.6221432136E-02
guidesymcheck> mean and sd:         0.4445394786        0.3634681011 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317359292        0.3415298959 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1670 E=    -121.030053567819     steps=   73 RMS= 0.47260E-02 Markov E=    -121.015057660387     t=      105.0
guidesymopt> initial guidesym value for identity orientation=    -19.88655963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00746991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03378530     iterations=     9 aa      1.49506        0.908875        0.861074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55977907     iterations=    16 aa      1.15314        0.451391         2.23768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00746991     iterations=    18 aa      2.26191       -0.288379        -1.25765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36894529     iterations=    15 aa      2.22433       -0.403764        0.510345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10589579     iterations=    11 aa     0.901058       -0.753106       -0.600937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36894529     iterations=    20 aa      2.30786        0.113240E-01    0.701824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64992377     iterations=    15 aa    -0.546529E-01     1.05962         1.49483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20050246     iterations=     7 aa     -2.18493         2.10919       -0.220806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10589579     iterations=    10 aa     -1.18676        -2.21981         1.62362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20050246     iterations=     9 aa     0.110500       -0.206803        -2.58091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10589579     iterations=    11 aa      1.17079        0.421501         1.23481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13788302     iterations=    12 aa      1.80375        0.113338        -2.48574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11169368     iterations=    12 aa     0.387431         1.30462        -1.38592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12937616     iterations=     9 aa      1.23914        -1.86833        -1.48942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55977907     iterations=    11 aa     0.807915       -0.546739        0.500347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55977907     iterations=    16 aa      1.11675        0.124026         1.77977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55977907     iterations=    11 aa    -0.235282        -1.07806        -1.67609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11169368     iterations=    10 aa    -0.115168         1.26245       -0.740715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36894529     iterations=     9 aa    -0.792221        -2.44766        -1.21964    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36894529     iterations=    13 aa     0.383937         1.13810        -2.27192    
guidesymopt> BEST orientation guidesym value     -21.00746991     for aa     0.9496230695        -1.158967575         2.292573610     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0300536     RMS=    0.4726014746E-02
guidesymcheck> mean and sd:         0.4316997667        0.3421139001 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4410884281        0.3574554756 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1671 E=    -120.877972380768     steps=   78 RMS= 0.47736E-02 Markov E=    -121.030053567819     t=      105.1
guidesymopt> initial guidesym value for identity orientation=    -19.93704598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37098739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13697014     iterations=    11 aa     0.374636       -0.661058        -1.25749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89385680     iterations=    12 aa     0.975007        -2.89843       -0.227207    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47850528     iterations=    18 aa      1.97220         1.98191         1.41202    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60960136     iterations=    15 aa     0.469578       -0.846816       -0.341663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01757083     iterations=     6 aa    -0.591678        -1.43600       -0.264705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23579374     iterations=    15 aa     -1.26918        0.449403        -1.34570    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05503893     iterations=    13 aa      1.28562        0.597600        0.867073    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47850528     iterations=    19 aa      1.76540        -1.32924        0.141653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40343409     iterations=     7 aa     -1.47077        0.558545         1.66044    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95436854     iterations=     8 aa      1.42770         1.44474       -0.168543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79087110     iterations=    16 aa     -2.18520       -0.634708       -0.540632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13697014     iterations=     5 aa     -1.88135         1.57221       -0.266940    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19740605     iterations=     8 aa      1.36024         1.11114        -2.16717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13697014     iterations=     7 aa     0.731975        0.548515E-01    0.902836    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60960136     iterations=    18 aa     -2.22844        0.482621        0.735966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18412901     iterations=     7 aa      1.46369         1.17028        -2.58939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10577751     iterations=    15 aa      2.48144        -1.56849       -0.562092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79087110     iterations=    21 aa    -0.755588        -2.13513        0.488600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21488265     iterations=     6 aa     0.361045         1.28538        -1.33438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28158111     iterations=    11 aa      3.30890       -0.146630        0.772693E-02
guidesymopt> BEST orientation guidesym value     -20.95436854     for aa      1.427695612         1.444740821       -0.1685432906     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8779724     RMS=    0.4773587613E-02
guidesymcheck> mean and sd:         0.4448756629        0.3586042891 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5576360726        1.5576360726       -2.5956589626
guidesymcheck> mean and sd:         0.4333945465        0.3341336575 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1672 E=    -120.568259226336     steps=  132 RMS= 0.55986E-02 Markov E=    -120.877972380768     t=      105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1673 E=    -120.597879990895     steps=   95 RMS= 0.57982E-02 Markov E=    -120.877972380768     t=      105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1674 E=    -120.248893748695     steps=  116 RMS= 0.69151E-02 Markov E=    -120.877972380768     t=      105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1675 E=    -120.480152671195     steps=  109 RMS= 0.77344E-02 Markov E=    -120.877972380768     t=      105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1676 E=    -120.145002590702     steps=   61 RMS= 0.79750E-02 Markov E=    -120.877972380768     t=      105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1677 E=    -119.483873909989     steps=   71 RMS= 0.47454E-02 Markov E=    -120.877972380768     t=      105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1678 E=    -120.877217976542     steps=   56 RMS= 0.65802E-02 Markov E=    -120.877972380768     t=      105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1679 E=    -120.691949579176     steps=   67 RMS= 0.72486E-02 Markov E=    -120.877217976542     t=      105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1680 E=    -118.939460492014     steps=   97 RMS= 0.65161E-02 Markov E=    -120.877217976542     t=      105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1681 E=    -120.832704312442     steps=   72 RMS= 0.64400E-02 Markov E=    -120.877217976542     t=      105.6
guidesymopt> initial guidesym value for identity orientation=    -19.94776636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90690473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73430810     iterations=    13 aa    -0.491445        -2.24789        0.633921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84445764     iterations=    16 aa    -0.583148       -0.331661         2.36293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90690473     iterations=     9 aa     -1.35887        0.649523        -2.36098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22936613     iterations=     7 aa      1.33446        -2.05393        -1.70180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36992776     iterations=    11 aa    -0.688843        -1.72577       -0.829938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23225247     iterations=    12 aa      1.63508        0.368204        -2.27136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21361417     iterations=    10 aa      2.15771        0.759476         1.49269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23225247     iterations=     5 aa     0.520463         1.17964       -0.758672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49815245     iterations=    16 aa     0.996324E-01     1.05234        -1.57335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73430810     iterations=    14 aa    -0.988853        0.999055         2.83957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63901885     iterations=     9 aa    -0.615321        -1.06680        -2.21180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63901885     iterations=    13 aa     -2.29169        0.267287        0.826425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12018005     iterations=    10 aa      1.26450        -1.82493        -1.43283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73430810     iterations=     9 aa     -1.16760        -1.90814        0.280792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15156000     iterations=     9 aa      1.34829        0.206735        0.412849    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90690473     iterations=    16 aa     0.205586         2.08462        0.683318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84445764     iterations=    12 aa    -0.406678        0.324679        0.485658E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02478089     iterations=    10 aa    -0.808686         2.77731       -0.645481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63901885     iterations=    12 aa      1.13731        0.234557         1.94722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63901885     iterations=    10 aa     -2.00559        0.947326        0.482009    
guidesymopt> BEST orientation guidesym value     -20.90690473     for aa     0.2055864603         2.084624736        0.6833183072     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8327043     RMS=    0.6440045774E-02
guidesymcheck> mean and sd:         0.4365951558        0.3394442978 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4299693132        0.3279591973 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1682 E=    -120.738229033610     steps=   92 RMS= 0.63034E-02 Markov E=    -120.832704312442     t=      105.7
guidesymopt> initial guidesym value for identity orientation=    -19.92063464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99591889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99591889     iterations=    13 aa     0.594615        0.720596        0.231904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69377047     iterations=    11 aa    -0.412514        -1.03842        0.488288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05480835     iterations=    24 aa      2.13066        0.941641         2.36075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61168834     iterations=    10 aa    -0.830543        -1.02454        -2.45599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69377047     iterations=    13 aa      1.80403         1.02432       -0.502103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88993941     iterations=    17 aa      2.80593       -0.473063        0.180352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19472720     iterations=    11 aa      1.91726       -0.309191       -0.460812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69377047     iterations=     9 aa     0.547566        -1.20672         1.89294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69377047     iterations=    11 aa     0.585661        -1.20288         1.93833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60885827     iterations=    10 aa     -1.08546       -0.904635         2.80274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60885827     iterations=    14 aa      2.26344         1.51258         1.36457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54231088     iterations=     9 aa    -0.408607         1.13670       -0.613130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03451468     iterations=     9 aa    -0.272126        -1.52247       -0.503085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61168834     iterations=     7 aa     -2.39522       -0.707107         1.20941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61168834     iterations=    16 aa    -0.680222         2.09714       -0.425749    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20726895     iterations=    10 aa    -0.896440        -1.66363         1.72395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26434476     iterations=     9 aa     0.275910        -1.78114       -0.897681E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12448794     iterations=     7 aa    -0.324407         2.89600        0.488344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20726895     iterations=    10 aa     -1.55930        0.204980       -0.875125E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26434476     iterations=    14 aa    -0.176891         1.32978       -0.142622    
guidesymopt> BEST orientation guidesym value     -20.99591889     for aa     0.5946151540        0.7205957064        0.2319044337     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7382290     RMS=    0.6303431533E-02
guidesymcheck> mean and sd:         0.4290828444        0.3253025846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4083383087        1.4083383087       -3.1532853378
guidesymcheck> mean and sd:         0.4320668082        0.3202536284 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1683 E=    -119.959168446031     steps=  108 RMS= 0.78970E-02 Markov E=    -120.738229033610     t=      105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1684 E=    -118.349425845852     steps=  107 RMS= 0.67287E-02 Markov E=    -120.738229033610     t=      105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1685 E=    -121.013069921627     steps=   77 RMS= 0.59276E-02 Markov E=    -120.738229033610     t=      105.9
guidesymopt> initial guidesym value for identity orientation=    -19.92798089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96671369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47055200     iterations=    20 aa      2.34599        0.205516        0.796099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66931892     iterations=    10 aa      1.07074       -0.673857        -2.41644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15722570     iterations=    18 aa     0.201610        -2.05148        -2.05315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66908463     iterations=    14 aa     -2.33671        0.244874E-01    0.909393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66931892     iterations=    11 aa     0.944071        0.265111       -0.927145    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96671369     iterations=    10 aa     -1.28935       -0.926023E-02    -1.60802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92519831     iterations=    18 aa     -2.03767       -0.163554        -1.68823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66931892     iterations=    14 aa     -2.21950       -0.481398       -0.617260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21079697     iterations=    16 aa      1.88967       -0.333817       -0.463628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66931892     iterations=    16 aa     -2.36848        0.298599       -0.953951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66908463     iterations=    15 aa     -1.19955         1.81983       -0.162009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33417628     iterations=     8 aa     0.475255        -1.73103        0.706340E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29046115     iterations=    11 aa     0.198577        0.414839E-01   -0.546464E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66908463     iterations=     8 aa     -1.62316         1.45239        0.132244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33417628     iterations=     8 aa      2.07870       -0.428020         1.54527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15722570     iterations=    10 aa      1.29233         1.09545         1.18928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66908463     iterations=    14 aa     0.491981       -0.838580       -0.357783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19940894     iterations=    10 aa      2.17120        0.131891         2.18157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07078505     iterations=    10 aa    -0.628931       -0.115007       -0.170989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92519831     iterations=     9 aa    -0.888200         1.35429         1.40069    
guidesymopt> BEST orientation guidesym value     -20.96671369     for aa     -1.289346991       -0.9260232744E-02    -1.608023554     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0130699     RMS=    0.5927614964E-02
guidesymcheck> mean and sd:         0.4367988056        0.3362765750 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4479122277        0.3535809780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1686 E=    -120.349966387235     steps=  113 RMS= 0.77461E-02 Markov E=    -121.013069921627     t=      106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1687 E=    -119.912384464518     steps=  112 RMS= 0.67912E-02 Markov E=    -121.013069921627     t=      106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1688 E=    -119.671653047963     steps=   67 RMS= 0.68932E-02 Markov E=    -121.013069921627     t=      106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1689 E=    -120.826677055033     steps=   66 RMS= 0.56390E-02 Markov E=    -121.013069921627     t=      106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1690 E=    -120.500735056016     steps=  140 RMS= 0.75262E-02 Markov E=    -121.013069921627     t=      106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1691 E=    -119.052022068440     steps=   71 RMS= 0.65822E-02 Markov E=    -121.013069921627     t=      106.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1692 E=    -120.481339216624     steps=   97 RMS= 0.59971E-02 Markov E=    -121.013069921627     t=      106.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1693 E=    -120.679694411554     steps=   76 RMS= 0.71735E-02 Markov E=    -121.013069921627     t=      106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1694 E=    -121.055270279348     steps=   73 RMS= 0.69219E-02 Markov E=    -121.013069921627     t=      106.4
guidesymopt> initial guidesym value for identity orientation=    -19.87306500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30294243    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26715558     iterations=    11 aa    -0.765001        -2.47112        0.632124    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85956343     iterations=    11 aa    -0.344053         2.13809        0.998286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95464917     iterations=     8 aa      1.57107       -0.699780         2.42916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97220064     iterations=    10 aa     -2.03262        0.261726E-01   -0.633342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40690508     iterations=    19 aa     -1.04808       -0.926847         2.79344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62903789     iterations=     7 aa     0.263025E-01    -1.05045        -1.26166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21059380     iterations=    12 aa     0.897762         2.66258        0.341485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40690508     iterations=    12 aa     -1.09251       -0.310444         2.03509    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85956343     iterations=    13 aa     -1.19787       -0.252546        -1.25723    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85956343     iterations=    11 aa     0.386292         2.02217        0.584362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30294243     iterations=    17 aa      1.74098         1.42890        0.603421E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60920315     iterations=    11 aa     0.933286        0.280431       -0.917221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40690508     iterations=    12 aa     0.186921         1.04423        -1.67347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13795499     iterations=     7 aa      1.76954       -0.385310         1.82368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60920315     iterations=    11 aa      1.08549       -0.352378        -2.01145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62903789     iterations=    15 aa    -0.571096         2.13878       -0.514561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31081516     iterations=    14 aa     0.199078       -0.770661E-01    -1.15419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40690508     iterations=    25 aa     -1.05603       -0.698091E-01     1.65922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62903789     iterations=    13 aa     -2.38173       -0.499787         1.12700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21422048     iterations=    11 aa     0.594577       -0.440135       -0.377785    
guidesymopt> BEST orientation guidesym value     -20.85956343     for aa     0.3862917596         2.022168322        0.5843624156     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0552703     RMS=    0.6921869762E-02
guidesymcheck> mean and sd:         0.4484301284        0.3504322017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378573322        0.3245516652 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4224194219        2.6550435554       -3.7571688188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1695 E=    -120.755285854096     steps=   78 RMS= 0.70763E-02 Markov E=    -121.055270279348     t=      106.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1696 E=    -120.178945814705     steps=   72 RMS= 0.73768E-02 Markov E=    -121.055270279348     t=      106.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1697 E=    -119.756821250439     steps=  105 RMS= 0.60184E-02 Markov E=    -121.055270279348     t=      106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1698 E=    -120.633539744973     steps=   58 RMS= 0.79482E-02 Markov E=    -121.055270279348     t=      106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1699 E=    -121.128279772535     steps=   80 RMS= 0.63464E-02 Markov E=    -121.055270279348     t=      106.7
guidesymopt> initial guidesym value for identity orientation=    -19.94900719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35115155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40544509     iterations=     9 aa    -0.290961       -0.238752        0.200216    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35115155     iterations=     8 aa      2.34054        0.234367       -0.293002    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40544509     iterations=     7 aa     0.988843        -3.03117       -0.584109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09447252     iterations=     8 aa     0.308472        0.469969         1.99882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21018041     iterations=     8 aa    -0.882969         1.21433        -1.86607    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45017303     iterations=    10 aa    -0.517799        -2.35649       -0.958084    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62575804     iterations=    11 aa      1.42109        -2.07709         1.36084    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23087056     iterations=    10 aa      1.20055        -1.02351         1.06932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38911815     iterations=     9 aa    -0.964616        0.305685        -2.22498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14269256     iterations=    12 aa     -1.08042         1.21930        -1.22976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45017303     iterations=    16 aa     -1.05098       -0.320904E-01     1.64693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56302369     iterations=    10 aa     0.480784        0.791303        0.483177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01414971     iterations=     8 aa     0.612839         1.61871        -2.34067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07188417     iterations=     8 aa     0.667202       -0.816870E-01     2.37316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00774140     iterations=     8 aa    -0.451297        -1.04431         2.72518    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72447577     iterations=    17 aa      1.15565        0.200157         1.89966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40544509     iterations=     8 aa    -0.858502E-02     2.89931        0.460182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38911815     iterations=    10 aa    -0.241410       -0.782304        0.732495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21018041     iterations=     7 aa    -0.903590       -0.977354         1.13762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21018041     iterations=     8 aa      1.68104        0.932276        0.465268    
guidesymopt> BEST orientation guidesym value     -20.72447577     for aa      1.155645415        0.2001569880         1.899655713     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1282798     RMS=    0.6346427107E-02
guidesymcheck> mean and sd:         0.5334177274        0.4675665613 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        2.2654636648        2.2654636648       -3.2983092174
      13        2.5065083468        2.5065083468       -2.7037618946
guidesymcheck> suggest replacing atom       13 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1700 E=     -120.9359147287 steps=   65 RMS= 0.72556E-02                               t=      106.7
guidesymcheck> suggest replacing atom       23 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1701 E=     -120.7566776704 steps=   60 RMS= 0.44556E-02                               t=      106.8
guidesymcheck> mean and sd:         0.4898258262        0.3509364422 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1702 E=    -119.140204990379     steps=  135 RMS= 0.73686E-02 Markov E=    -121.128279772535     t=      106.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1703 E=    -120.474054909805     steps=   78 RMS= 0.71409E-02 Markov E=    -121.128279772535     t=      106.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1704 E=    -120.836242727925     steps=   89 RMS= 0.60252E-02 Markov E=    -121.128279772535     t=      106.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1705 E=    -121.096997470928     steps=   69 RMS= 0.78708E-02 Markov E=    -121.128279772535     t=      107.0
guidesymopt> initial guidesym value for identity orientation=    -20.02089845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34857426    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49948985     iterations=    16 aa     0.553973         1.06328        -2.27177    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49948985     iterations=     9 aa     0.671213        -2.16057       -0.510819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78931287     iterations=     9 aa      1.96148        -1.86693        -1.76885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62500155     iterations=    13 aa      2.04022       -0.472050        -1.19535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20351118     iterations=    10 aa     0.349415         2.08677         2.14517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93335620     iterations=     5 aa     -1.41051        -2.57050       -0.400017    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26931353     iterations=     8 aa      1.46500       -0.694869         1.50795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76182230     iterations=    17 aa      1.00789        0.397399       -0.947885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75262450     iterations=    11 aa     -1.12119         1.85740       -0.200633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76182230     iterations=    14 aa      1.02081        0.375339       -0.989612    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78931287     iterations=    14 aa      2.20676       -0.193881        -1.20809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49948985     iterations=    12 aa    -0.911535        0.308118        0.880249    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78931287     iterations=    11 aa     0.305742         2.02265        0.673227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42302864     iterations=     6 aa     0.121106        0.157069         1.55129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42302864     iterations=    12 aa     0.149433       -0.140166        -1.77362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93335620     iterations=     9 aa      1.21583        -2.53912       -0.128023E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31667326     iterations=    16 aa     -1.13440        -1.53902        -2.33613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75262450     iterations=    10 aa      1.03755       -0.180456         1.24468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49948985     iterations=    12 aa     -1.08249       -0.408581         2.12099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76182230     iterations=    16 aa     -1.93066       -0.943406       -0.528069    
guidesymopt> BEST orientation guidesym value     -20.78931287     for aa      2.206760167       -0.1938805786        -1.208090718     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0969975     RMS=    0.7870824247E-02
guidesymcheck> mean and sd:         0.4638836326        0.3463199126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6921511317        1.6921511317       -2.8900183204
guidesymcheck> mean and sd:         0.4421586020        0.2973351020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4045358364        2.7424323690       -3.8156891742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1706 E=    -120.546577749508     steps=  137 RMS= 0.72142E-02 Markov E=    -121.096997470928     t=      107.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1707 E=    -119.219764072397     steps=  125 RMS= 0.67756E-02 Markov E=    -121.096997470928     t=      107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1708 E=    -120.977406081837     steps=   89 RMS= 0.61356E-02 Markov E=    -121.096997470928     t=      107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1709 E=    -119.675666633645     steps=  148 RMS= 0.55156E-02 Markov E=    -121.096997470928     t=      107.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1710 E=    -121.105824793814     steps=   54 RMS= 0.60056E-02 Markov E=    -121.096997470928     t=      107.3
guidesymopt> initial guidesym value for identity orientation=    -19.97541818    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29851714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20317068     iterations=     8 aa     -1.10092        0.828775        -1.32710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18972305     iterations=     8 aa     -1.22908         1.27517        0.858663    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56449932     iterations=    10 aa      1.13737         1.52967        0.328639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44160077     iterations=     6 aa     0.223199         3.14592       -0.255734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44305874     iterations=     8 aa      1.96085       -0.923864        0.336654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04540248     iterations=    11 aa     0.764272         1.74888       -0.187781    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69997747     iterations=    13 aa     -2.30019        -1.13640         1.33711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68417668     iterations=    10 aa     0.983598        -2.19201         1.20839    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69997747     iterations=    20 aa     -1.95156        0.982105        0.439440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13493249     iterations=     9 aa     0.401632         2.05129         2.08919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13493249     iterations=     7 aa      1.00813        -1.42422        -1.37018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05738695     iterations=     8 aa     0.311270        0.469564         1.96331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94369727     iterations=    14 aa      2.01777       -0.943435         1.96809    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69997747     iterations=     9 aa    -0.919922        -1.04809        -2.56213    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69997747     iterations=    15 aa    -0.533590        -1.11310        -2.10510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68417668     iterations=     7 aa    -0.783164         1.09797         2.29685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46470949     iterations=    10 aa     -1.58102        -2.14492        -1.29927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29851714     iterations=    13 aa      2.15991        0.798415       -0.235298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46470949     iterations=    14 aa      1.51775         2.70062         1.46149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05361822     iterations=     8 aa     -1.49586        -1.30535        0.467651    
guidesymopt> BEST orientation guidesym value     -20.69997747     for aa    -0.5335904456        -1.113104049        -2.105104095     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1058248     RMS=    0.6005550962E-02
guidesymcheck> mean and sd:         0.5153800987        0.4064707464 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.3334693715        2.3334693715       -3.3987129022
guidesymcheck> mean and sd:         0.5035698190        0.3622455744 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1711 E=    -120.265679596149     steps=   95 RMS= 0.48909E-02 Markov E=    -121.105824793814     t=      107.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1712 E=    -121.108661945170     steps=   68 RMS= 0.73794E-02 Markov E=    -121.105824793814     t=      107.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1713 E=    -120.645784833765     steps=   68 RMS= 0.77507E-02 Markov E=    -121.108661945170     t=      107.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1714 E=    -121.109288984961     steps=   87 RMS= 0.54140E-02 Markov E=    -121.108661945170     t=      107.5
guidesymopt> initial guidesym value for identity orientation=    -20.00019922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35451601    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44667471     iterations=    21 aa      1.89084         1.94807         1.48348    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78923975     iterations=    10 aa      2.14457        0.110629        -1.05606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44667471     iterations=    14 aa    -0.579887        0.827138       -0.436660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27441527     iterations=    11 aa     0.246558        0.696100         1.38227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42383971     iterations=    10 aa     0.127987       -0.180535        -2.20530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42383971     iterations=    10 aa     0.133420       -0.171841        -2.11868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28934186     iterations=     8 aa      1.37563        0.908416        -1.91927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14884634     iterations=     9 aa    -0.982408        -1.80295        0.931801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24528655     iterations=     7 aa    -0.189969        -1.43301       -0.527875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02455798     iterations=    10 aa     -1.16105        -1.62446       -0.456507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24528655     iterations=     6 aa      1.36164       -0.802501         1.37433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76372217     iterations=    19 aa     0.826918        0.644788       -0.436140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42383971     iterations=    10 aa     0.141431       -0.157937        -1.97901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44667471     iterations=    13 aa    -0.702063        0.715069       -0.135399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28934186     iterations=     7 aa     0.106597        -1.80137       -0.185771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20340805     iterations=    11 aa     0.958364        -1.46290        -1.40354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44667471     iterations=    16 aa     -1.10843       -0.113946         1.49327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20340805     iterations=     8 aa      1.48522       -0.513980       -0.403811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76372217     iterations=    12 aa      1.12534        0.163362        -1.36701    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78923975     iterations=    10 aa     -1.12521         2.03317         1.41525    
guidesymopt> BEST orientation guidesym value     -20.78923975     for aa     -1.125207821         2.033171910         1.415252047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1092890     RMS=    0.5414002222E-02
guidesymcheck> mean and sd:         0.4689452768        0.3572716466 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8450881805        1.8450881805       -2.8638178988
guidesymcheck> mean and sd:         0.4436547739        0.2959112946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3342899320        2.6486751604       -3.7951912072
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1715 E=    -120.661576754288     steps=   87 RMS= 0.77552E-02 Markov E=    -121.109288984961     t=      107.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1716 E=    -121.028330901404     steps=   70 RMS= 0.71566E-02 Markov E=    -121.109288984961     t=      107.7
guidesymopt> initial guidesym value for identity orientation=    -20.07531152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49767339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26073853     iterations=    17 aa      2.09377       -0.452918       -0.563851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45439787     iterations=    13 aa    -0.465424E-01   -0.428716         1.76183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16518027     iterations=    15 aa     0.846207        0.868500        0.781054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35613377     iterations=     8 aa     -1.24131       -0.152921       -0.585045E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54344155     iterations=    18 aa     0.438763         1.02575        -2.06932    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67397887     iterations=    18 aa     0.615562       -0.889970       -0.356404    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67397887     iterations=    20 aa     -2.24375       -0.569511         1.17404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37158354     iterations=     8 aa      1.01819         1.11851        -1.52515    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85590354     iterations=    13 aa     -2.68359         1.10873         1.86656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48576734     iterations=    16 aa     0.194040        0.646133        0.613104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23832295     iterations=    14 aa     -2.50840       -0.911894        0.265447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16518027     iterations=    13 aa      1.15658        0.238707       -0.265401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54344155     iterations=     9 aa      2.01899         2.05529         1.40006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38137812     iterations=    11 aa     0.151265        -1.87000        0.942296E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38137812     iterations=     9 aa     0.704684        -1.77098        0.501382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67397887     iterations=    20 aa     0.616931       -0.888893       -0.353511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48576734     iterations=    24 aa      1.32651        -2.38343        0.845171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52234354     iterations=     5 aa    -0.595013       -0.566127       -0.205178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54344155     iterations=     8 aa    -0.256367        -2.37836       -0.860941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73582931     iterations=     8 aa     0.156483         1.06500        0.984639    
guidesymopt> BEST orientation guidesym value     -20.85590354     for aa     -2.683594018         1.108727614         1.866557111     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0283309     RMS=    0.7156611870E-02
guidesymcheck> mean and sd:         0.4851587632        0.4076378319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9512747516        1.9512747516       -2.9800854486
guidesymcheck> mean and sd:         0.4608311794        0.3723387730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8314102731        3.4079933038       -3.8078832521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1717 E=    -120.843339936675     steps=   75 RMS= 0.60395E-02 Markov E=    -121.028330901404     t=      107.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1718 E=    -121.025060556035     steps=   56 RMS= 0.74352E-02 Markov E=    -121.028330901404     t=      107.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1719 E=    -119.757078417769     steps=  134 RMS= 0.69189E-02 Markov E=    -121.028330901404     t=      107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1720 E=    -120.191040698856     steps=  113 RMS= 0.61175E-02 Markov E=    -121.028330901404     t=      107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1721 E=    -119.815982155341     steps=   79 RMS= 0.63196E-02 Markov E=    -121.028330901404     t=      108.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1722 E=    -120.489322264550     steps=   98 RMS= 0.76656E-02 Markov E=    -121.028330901404     t=      108.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1723 E=    -120.513458373529     steps=   81 RMS= 0.62754E-02 Markov E=    -121.028330901404     t=      108.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1724 E=    -119.867879958707     steps=   98 RMS= 0.76250E-02 Markov E=    -121.028330901404     t=      108.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1725 E=    -120.900295030661     steps=   64 RMS= 0.79876E-02 Markov E=    -121.028330901404     t=      108.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1726 E=    -120.446295711110     steps=  220 RMS= 0.78989E-02 Markov E=    -121.028330901404     t=      108.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1727 E=    -119.605433949593     steps=  130 RMS= 0.52108E-02 Markov E=    -121.028330901404     t=      108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1728 E=    -121.029217405272     steps=   56 RMS= 0.65301E-02 Markov E=    -121.028330901404     t=      108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1729 E=    -120.236458016823     steps=   77 RMS= 0.63956E-02 Markov E=    -121.029217405272     t=      108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1730 E=    -119.370813574657     steps=   69 RMS= 0.61805E-02 Markov E=    -121.029217405272     t=      108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1731 E=    -119.925305967324     steps=   88 RMS= 0.75316E-02 Markov E=    -121.029217405272     t=      108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1732 E=    -120.745461720984     steps=   66 RMS= 0.62165E-02 Markov E=    -121.029217405272     t=      108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1733 E=    -119.831017266214     steps=   86 RMS= 0.65572E-02 Markov E=    -121.029217405272     t=      108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1734 E=    -120.739132091114     steps=   65 RMS= 0.63756E-02 Markov E=    -121.029217405272     t=      108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1735 E=    -119.329417804555     steps=  116 RMS= 0.70453E-02 Markov E=    -121.029217405272     t=      108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1736 E=    -120.105768549263     steps=   81 RMS= 0.76499E-02 Markov E=    -121.029217405272     t=      108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1737 E=    -120.121486312656     steps=   90 RMS= 0.78468E-02 Markov E=    -121.029217405272     t=      108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1738 E=    -120.069379730923     steps=   93 RMS= 0.62245E-02 Markov E=    -121.029217405272     t=      108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1739 E=    -120.725272038655     steps=   76 RMS= 0.57124E-02 Markov E=    -121.029217405272     t=      108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1740 E=    -119.982803371876     steps=   81 RMS= 0.75546E-02 Markov E=    -121.029217405272     t=      109.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1741 E=    -118.949873098972     steps=  139 RMS= 0.73821E-02 Markov E=    -121.029217405272     t=      109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1742 E=    -121.025209790403     steps=   57 RMS= 0.73474E-02 Markov E=    -121.029217405272     t=      109.1
guidesymopt> initial guidesym value for identity orientation=    -20.16214910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47257899    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71704062     iterations=    12 aa     -1.13229        -1.16256        -2.69616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57278351     iterations=    16 aa      2.30249        0.213453        0.913156    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71704062     iterations=    17 aa     -1.54888         1.35592        0.619926E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58376593     iterations=    13 aa    -0.655471       -0.493388       -0.398255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56930296     iterations=     8 aa     0.224773         1.04762        -1.76271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24517533     iterations=    16 aa    -0.379141        -1.90208        0.110473    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90258641     iterations=    12 aa      2.21568       -0.856549        -1.50066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10672368     iterations=     6 aa    -0.295902       -0.694119       -0.992177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35847375     iterations=     9 aa     -1.55749       -0.611592         2.46941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35847375     iterations=    12 aa     -2.50731       -0.989269        -1.81000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71704062     iterations=    24 aa      2.48559         1.54916        -1.71052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71704062     iterations=    13 aa     -1.15021         1.71894       -0.261901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51810231     iterations=     9 aa     0.495676E-01   -0.462125         2.14349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52092621     iterations=    12 aa     -2.48655        -1.66392        0.828322E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35512281     iterations=     7 aa     -1.47820        0.998916        0.189003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57278351     iterations=    16 aa      2.30899        0.548101         1.04950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43081519     iterations=    11 aa      1.77538        -1.15343         1.28411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35512281     iterations=    13 aa     0.554988        -1.28507       -0.732562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75636137     iterations=     9 aa      1.40811        -2.30304         1.25912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07566960     iterations=     7 aa      2.30272        -1.26903        0.748843    
guidesymopt> BEST orientation guidesym value     -20.90258641     for aa      2.215677213       -0.8565489492        -1.500661455     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0252098     RMS=    0.7347358643E-02
guidesymcheck> mean and sd:         0.4888546837        0.3936454405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7318803958        1.7318803958       -3.0333111263
guidesymcheck> mean and sd:         0.4619078958        0.3635452239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8558785755        3.4060294314       -3.8466401187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1743 E=    -121.044950509928     steps=   82 RMS= 0.55867E-02 Markov E=    -121.025209790403     t=      109.2
guidesymopt> initial guidesym value for identity orientation=    -19.98842426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70904912    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52505904     iterations=    12 aa      2.24320        0.129992        0.930378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01490426     iterations=    14 aa     0.800742E-01   -0.429946        -1.30833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66342730     iterations=    26 aa     0.983081       -0.659187        -2.46369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40270230     iterations=    11 aa     -2.80733         1.62925        0.610163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76008877     iterations=    19 aa     -2.34555        0.343335        -1.16465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64299226     iterations=    12 aa     0.293929        -1.03604       -0.934687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70904912     iterations=    11 aa     -1.39644         1.97084         1.49565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55187973     iterations=     9 aa    -0.882181        -2.32571        -1.09223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52505904     iterations=    12 aa    -0.470021        -2.30209        -1.16012    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40270230     iterations=    10 aa      2.76858        0.252236       -0.294257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04767335     iterations=    12 aa     -1.42884         1.64606        0.753460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64299226     iterations=    14 aa     -2.26813       -0.838266         1.24410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55187973     iterations=    10 aa     0.919589        0.963226        -2.66087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04767335     iterations=     7 aa      1.32717       -0.308678         2.22641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13616412     iterations=     8 aa     -1.53686       -0.456143        0.541431    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76008877     iterations=    17 aa     -2.32110        0.121550        -1.07550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70904912     iterations=    13 aa     0.535552         1.96375        0.520370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38479457     iterations=    10 aa     0.575075         3.13335       -0.211178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13616412     iterations=     7 aa    -0.995458E-01    -2.19937        -2.21516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29990034     iterations=     8 aa     -1.00239       -0.788746        0.837053    
guidesymopt> BEST orientation guidesym value     -20.76008877     for aa     -2.345550835        0.3433345827        -1.164645926     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0449505     RMS=    0.5586689038E-02
guidesymcheck> mean and sd:         0.4479086927        0.3790322407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6255480524        1.6255480524       -3.4710395273
guidesymcheck> mean and sd:         0.4527526561        0.3988744328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0589302483        2.6532746138       -3.1723581718
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1744 E=    -119.509415440660     steps=   86 RMS= 0.74750E-02 Markov E=    -121.044950509928     t=      109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1745 E=    -120.307683630653     steps=   75 RMS= 0.74481E-02 Markov E=    -121.044950509928     t=      109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1746 E=    -119.466298502251     steps=  116 RMS= 0.57332E-02 Markov E=    -121.044950509928     t=      109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1747 E=    -121.045269152914     steps=   81 RMS= 0.53364E-02 Markov E=    -121.044950509928     t=      109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1748 E=    -120.939227753014     steps=   80 RMS= 0.76397E-02 Markov E=    -121.045269152914     t=      109.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1749 E=    -120.373217315330     steps=  100 RMS= 0.55406E-02 Markov E=    -121.045269152914     t=      109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1750 E=    -120.772203669662     steps=   84 RMS= 0.54190E-02 Markov E=    -121.045269152914     t=      109.6
guidesymopt> initial guidesym value for identity orientation=    -20.23789376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93178020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26565742     iterations=     6 aa     -1.11466         1.70005        0.337749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44729166     iterations=    14 aa    -0.964395        -1.66585        -1.02014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44729166     iterations=    11 aa      1.23196        -1.39503        0.731234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32189416     iterations=     7 aa     0.265182         2.03647         1.47697    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01707710     iterations=     7 aa     -2.09672       -0.775470       -0.474304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92357415     iterations=    10 aa     -1.42729         1.61584       -0.125267E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84110705     iterations=    19 aa      1.75767        -1.37228        0.318562E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39855403     iterations=    13 aa    -0.843432        0.777188E-01    -1.00157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92357415     iterations=    16 aa     -2.35806       -0.660470         1.17768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93178020     iterations=     9 aa     0.548056        -1.30603         1.86302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44729166     iterations=     7 aa     -1.54658        0.427072         1.79640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84110705     iterations=     8 aa      1.63803        -1.51377       -0.590026E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45546867     iterations=    15 aa     -2.04371        -1.72759        0.965448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10575341     iterations=     8 aa     -2.90811       -0.897296       -0.476658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84110705     iterations=    11 aa      2.34756        0.716308         1.00504    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01707710     iterations=    14 aa     0.932132        0.303235       -0.860255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35066777     iterations=     7 aa    -0.461471        -1.54271        -2.51341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31946329     iterations=     4 aa      1.28479         1.12033        -2.13817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84110705     iterations=    10 aa    -0.961705        0.876078E-01     1.11382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57300153     iterations=    15 aa      2.15412         2.51480       -0.138782    
guidesymopt> BEST orientation guidesym value     -21.01707710     for aa     0.9321320216        0.3032352222       -0.8602550789     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7722037     RMS=    0.5418995860E-02
guidesymcheck> mean and sd:         0.4364409518        0.3251216474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5109285452        1.5109285452       -3.4147093469
guidesymcheck> mean and sd:         0.4096046370        0.2937876950 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1751 E=    -120.798779826610     steps=   89 RMS= 0.58587E-02 Markov E=    -120.772203669662     t=      109.7
guidesymopt> initial guidesym value for identity orientation=    -20.14023229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46670861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21393701     iterations=     8 aa     -1.94695        0.540920       -0.858954    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82738095     iterations=     9 aa     -2.19917        0.376875        0.739315    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82738095     iterations=     8 aa     -2.33182       -0.447089         1.10360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78316984     iterations=    18 aa      2.07028       -0.865415        0.329521    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98689976     iterations=    19 aa      1.09823       -0.265358        -1.89092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79538108     iterations=    11 aa     -1.05262         2.04563         1.35966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54196194     iterations=    11 aa      1.86381         2.73157       -0.166269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37832776     iterations=     7 aa     -1.31472        0.553657         1.15924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54196194     iterations=    12 aa     0.123158        0.163818        0.972997    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98689976     iterations=    12 aa    -0.203675        -2.28870        0.745076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44785568     iterations=    16 aa     0.154103         1.35142       -0.563328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40332802     iterations=    13 aa    -0.837126        0.324125        -1.49864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78316984     iterations=    18 aa    -0.964367E-01     1.00649        -1.43532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46670861     iterations=     7 aa     0.501942       -0.558653       -0.816913    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98689976     iterations=    19 aa     -2.03272       -0.903106       -0.426466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33175295     iterations=    14 aa     -1.12742       -0.815199        0.473191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35309556     iterations=     7 aa      2.04196         1.91037        0.273564E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82738095     iterations=     9 aa      1.17351        0.356916         1.99558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82738095     iterations=    12 aa     0.733414       -0.690518        0.109775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82738095     iterations=    12 aa     -2.28928        0.554544E-02    0.915647    
guidesymopt> BEST orientation guidesym value     -20.98689976     for aa      1.098227786       -0.2653584449        -1.890920380     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7987798     RMS=    0.5858657930E-02
guidesymcheck> mean and sd:         0.4385572042        0.3215138679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4058086989        1.4058086989       -3.4296960825
guidesymcheck> mean and sd:         0.4072406266        0.2787115450 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1752 E=    -119.425136857600     steps=  101 RMS= 0.66232E-02 Markov E=    -120.798779826610     t=      109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1753 E=    -120.917299651672     steps=  152 RMS= 0.57516E-02 Markov E=    -120.798779826610     t=      109.8
guidesymopt> initial guidesym value for identity orientation=    -20.27435681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95743325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36219434     iterations=    12 aa    -0.964293        -1.80422        -1.28880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64960189     iterations=    12 aa    -0.945705       -0.568771E-01    -1.45453    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02295264     iterations=    15 aa     -2.38278        0.809122        -1.21546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64960189     iterations=    10 aa    -0.777445       -0.405463       -0.673014    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02295264     iterations=     9 aa      1.05853        0.716922E-01    -1.45116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66521675     iterations=     7 aa      1.44514        0.610589        0.827808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66521675     iterations=    10 aa      1.48110        0.447224        0.660153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36966478     iterations=    17 aa     0.596904        -1.35285       -0.671609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65895155     iterations=    10 aa     0.305831        -1.14524        -1.72582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64960189     iterations=    20 aa    -0.152279       -0.890446         1.05006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34752874     iterations=    14 aa      1.17514         1.43012        0.857896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95743325     iterations=    14 aa      1.89170         2.01217         1.41912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84273815     iterations=    13 aa    -0.460270        -1.10805        0.772896    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02295264     iterations=    15 aa     0.741376        0.616782       -0.306835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36966478     iterations=    14 aa    -0.644342E-01     1.84310        -1.15529    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60068369     iterations=     9 aa    -0.422840       -0.866828         1.48931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30986114     iterations=    19 aa    -0.111638       -0.249389         3.20817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95331836     iterations=    10 aa     -2.37712        0.240473        0.806166    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02295264     iterations=    19 aa     0.160146        -2.31593        0.849749    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02295264     iterations=    17 aa      1.84058        -1.97506         1.39739    
guidesymopt> BEST orientation guidesym value     -21.02295264     for aa     -2.382779897        0.8091224919        -1.215460699     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9172997     RMS=    0.5751621045E-02
guidesymcheck> mean and sd:         0.4002898459        0.2852100538 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.2590085027        1.2590085027       -2.9452229806
      17        1.5089407400        1.5089407400       -3.8979905545
guidesymcheck> suggest replacing atom       17 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1754 E=     -119.5594582989 steps=   95 RMS= 0.75124E-02                               t=      109.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1755 E=     -120.1352063468 steps=   78 RMS= 0.67030E-02                               t=      110.0
guidesymcheck> mean and sd:         0.4192428145        0.3104405804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5161671399        1.6321222429       -3.2302721258
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1756 E=    -119.686688779888     steps=   89 RMS= 0.64821E-02 Markov E=    -120.917299651672     t=      110.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1757 E=    -118.911467816523     steps=  128 RMS= 0.74182E-02 Markov E=    -120.917299651672     t=      110.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1758 E=    -120.522777874095     steps=  105 RMS= 0.73138E-02 Markov E=    -120.917299651672     t=      110.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1759 E=    -120.942329888718     steps=   71 RMS= 0.70283E-02 Markov E=    -120.917299651672     t=      110.2
guidesymopt> initial guidesym value for identity orientation=    -20.24376069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82228800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82228800     iterations=     9 aa     0.262204        -2.31543       -0.796771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58147306     iterations=    11 aa     -1.38982        -1.07378         1.23268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41407772     iterations=    16 aa    -0.426731        0.768496E-01    -1.67085    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00948595     iterations=     7 aa     -2.23108        0.682554        0.578398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33117708     iterations=     9 aa    -0.470598         1.76436        0.202729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58454000     iterations=    10 aa    -0.543593       -0.639091        0.726331E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21646465     iterations=     9 aa     -1.49796        -1.28363        0.256597    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06029697     iterations=    22 aa     0.307011        0.899256        0.504147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30584422     iterations=    33 aa      1.47007        0.885218         2.08060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56176019     iterations=     7 aa      1.03366        0.446995         1.39555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20342561     iterations=    15 aa     0.402384        -2.64608       -0.355210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82228800     iterations=     8 aa      2.08259       -0.802349        0.385851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82228800     iterations=    16 aa     -1.01502        0.702980E-02     1.30630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41407772     iterations=    16 aa      2.82328       -0.467827E-01   -0.347509    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06029697     iterations=    25 aa     -2.28936         1.64467        -1.43016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82228800     iterations=    11 aa    -0.543125        0.774327       -0.449248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58454000     iterations=    17 aa      2.31958        0.539362       -0.598565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32910298     iterations=     6 aa     0.222336         1.31671       -0.560528    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06029697     iterations=    17 aa     0.951647        -2.24272         1.04227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30883935     iterations=     9 aa     -1.71664        -1.45649         1.91203    
guidesymopt> BEST orientation guidesym value     -21.06029697     for aa     0.9516469928        -2.242719116         1.042269838     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9423299     RMS=    0.7028258905E-02
guidesymcheck> mean and sd:         0.4067031825        0.2970744148 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3021822487        1.3021822487       -3.4567126885
guidesymcheck> mean and sd:         0.4052109117        0.3072150977 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3668448071        1.9265546759       -3.3940229496
       3        1.4274740422        1.9723277517       -3.5077048298
guidesymcheck> suggest replacing atom        3 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1760 E=     -120.5858247643 steps=   86 RMS= 0.59374E-02                               t=      110.3
guidesymcheck> suggest replacing atom        9 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1761 E=     -120.0502930095 steps=   36 RMS= 0.57963E-02                               t=      110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1762 E=    -119.653389661680     steps=  124 RMS= 0.61512E-02 Markov E=    -120.942329888718     t=      110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1763 E=    -119.704253464824     steps=   93 RMS= 0.72448E-02 Markov E=    -120.942329888718     t=      110.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1764 E=    -120.794730804397     steps=   80 RMS= 0.59120E-02 Markov E=    -120.942329888718     t=      110.5
guidesymopt> initial guidesym value for identity orientation=    -20.30393191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82757125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65558045     iterations=    10 aa     0.244219E-01    0.178854        0.987068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52563215     iterations=     7 aa    -0.228464        0.263352         1.38391    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04542762     iterations=     9 aa     -2.36162        0.285555        -1.10746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65558045     iterations=    14 aa     0.707483E-01    0.159590        0.425411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50191591     iterations=     8 aa     -1.42366        -1.65876        -1.61095    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04682614     iterations=    19 aa    -0.414470        -1.01355        -1.95872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82757125     iterations=    15 aa     0.722821         3.03479         1.67618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44538565     iterations=    11 aa      2.10857         1.78099        0.575479E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64277556     iterations=    14 aa    -0.840855       -0.445553E-01   -0.722051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82757125     iterations=    17 aa      1.79827         1.89423         1.51538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44335244     iterations=     9 aa     -2.27818         1.68877       -0.673317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28743832     iterations=     7 aa      1.70581        0.391382       -0.145259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21006125     iterations=     8 aa    -0.579075       -0.369995         2.54214    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04542762     iterations=     7 aa    -0.670319         1.09410         2.20073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49075292     iterations=    10 aa    -0.103255        -1.13673       -0.706362    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04682614     iterations=    11 aa    -0.740423       -0.969681        -2.42089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65558045     iterations=    14 aa     0.219474       -0.923046E-01    -2.66795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45197913     iterations=    15 aa     -2.28175       -0.174234         1.77166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76384733     iterations=     7 aa    -0.936270         1.60596        -1.42195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44538565     iterations=    17 aa     0.436353        -3.23245       -0.567048    
guidesymopt> BEST orientation guidesym value     -21.04682614     for aa    -0.4144697314        -1.013553049        -1.958721460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7947308     RMS=    0.5911990483E-02
guidesymcheck> mean and sd:         0.4300096796        0.2941308673 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4363979486        0.2916193223 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1765 E=    -120.605581900870     steps=  107 RMS= 0.74744E-02 Markov E=    -120.794730804397     t=      110.6
guidesymopt> initial guidesym value for identity orientation=    -20.38077346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01483658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44056210     iterations=    12 aa     -1.84615       -0.876496         1.64542    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28952948     iterations=    12 aa     0.953099       -0.195217         1.31438    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66521654     iterations=    10 aa      1.14829       -0.355512         1.69914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31008604     iterations=    10 aa     -1.97982        0.899431       -0.573364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00669511     iterations=    20 aa     0.802204        0.387148        -1.10641    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28952948     iterations=    17 aa     -2.44724       -0.916869E-01    0.958466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66521654     iterations=     6 aa    -0.479530         2.04485       -0.110964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44056210     iterations=    13 aa     -1.87312       -0.428500         1.36878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57341429     iterations=    11 aa    -0.578886        0.398782        -2.59961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85418953     iterations=    11 aa      1.61763        -2.08862        -1.82457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35046816     iterations=    10 aa     -1.60009        -1.09996        0.298661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97165135     iterations=    16 aa      1.07686       -0.567002        -2.29105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66521654     iterations=    19 aa    -0.492165         2.04158       -0.103483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62868340     iterations=     9 aa      2.00519         1.07061        0.128432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41887043     iterations=    11 aa    -0.742303E-01    -1.69592       -0.318369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85418953     iterations=     9 aa     -1.10534       -0.526602       -0.480644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44056210     iterations=     9 aa     -1.48985        0.849249        0.312163    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28952948     iterations=    17 aa    -0.401775       -0.993683        -1.92345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67253859     iterations=     8 aa      1.41598        -2.72426        0.275022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67253859     iterations=    11 aa     -2.77039        -1.06607       -0.117149    
guidesymopt> BEST orientation guidesym value     -21.28952948     for aa     0.9530992234       -0.1952170572         1.314378199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6055819     RMS=    0.7474426468E-02
guidesymcheck> mean and sd:         0.4098769698        0.3104328742 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4302859457        0.3416086773 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1766 E=    -120.190193803212     steps=  117 RMS= 0.64859E-02 Markov E=    -120.605581900870     t=      110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1767 E=    -119.258649562296     steps=  130 RMS= 0.77994E-02 Markov E=    -120.605581900870     t=      110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1768 E=    -119.224156975332     steps=   73 RMS= 0.72525E-02 Markov E=    -120.605581900870     t=      110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1769 E=    -119.902797195974     steps=   67 RMS= 0.79227E-02 Markov E=    -120.605581900870     t=      110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1770 E=    -119.765848791550     steps=  121 RMS= 0.71715E-02 Markov E=    -120.605581900870     t=      110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1771 E=    -120.530986045445     steps=  139 RMS= 0.63848E-02 Markov E=    -120.605581900870     t=      111.0
guidesymopt> initial guidesym value for identity orientation=    -20.44913344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23441403    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16268729     iterations=    13 aa     -1.97372        -2.05433        -1.68100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03463377     iterations=    19 aa     -1.00071        0.312463        -2.14935    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03463377     iterations=    16 aa    -0.250795       -0.827240        0.791052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83566124     iterations=    17 aa      1.27212         1.15729         1.24940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03463377     iterations=    12 aa      1.89284         1.33115       -0.248094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10047692     iterations=    17 aa     0.186248         2.36649       -0.769660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74375360     iterations=    12 aa     -2.63873        -1.34955       -0.239154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82461806     iterations=    22 aa      1.99102        0.421977       -0.786767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82461806     iterations=    12 aa      2.10181        0.295925E-01    -1.02417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61996008     iterations=    15 aa     0.489351        -2.63904       -0.339061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78474054     iterations=     8 aa     0.936779         1.27263         2.53105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92468532     iterations=    14 aa     -2.48691        0.136613        0.529445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92468532     iterations=    11 aa     0.672234       -0.288121        0.469462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71193025     iterations=     7 aa      1.47961       -0.188869        0.948686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62258802     iterations=    13 aa    -0.372210        -1.28916       -0.814989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61996008     iterations=    10 aa      2.70058       -0.392230        0.466325    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23441403     iterations=     7 aa     0.267266        0.958035        0.749946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74375360     iterations=     9 aa     0.178287        0.164043       -0.977439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74375360     iterations=    12 aa     -2.97912       -0.469347       -0.310627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78105559     iterations=     9 aa    -0.840745       -0.292850       -0.871847E-02
guidesymopt> BEST orientation guidesym value     -21.23441403     for aa     -1.996724737       -0.9630132254       -0.4983175023     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5309860     RMS=    0.6384825939E-02
guidesymcheck> mean and sd:         0.4488774467        0.3244673054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5048942125        1.5048942125       -3.2734246038
guidesymcheck> mean and sd:         0.4439491195        0.3413302789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9355509854        2.7457470545       -2.9942627842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1772 E=    -119.442659617290     steps=  130 RMS= 0.64910E-02 Markov E=    -120.530986045445     t=      111.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1773 E=    -119.579573736684     steps=  105 RMS= 0.64245E-02 Markov E=    -120.530986045445     t=      111.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1774 E=    -120.417522565673     steps=   71 RMS= 0.62848E-02 Markov E=    -120.530986045445     t=      111.2
guidesymopt> initial guidesym value for identity orientation=    -20.46918373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19367508    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36580052     iterations=     8 aa      1.46298         1.21285         1.66997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54443470     iterations=    15 aa      1.73410         1.15984        -2.36002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99454616     iterations=    12 aa     0.570593E-01    0.993762         1.10767    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19367508     iterations=    14 aa      2.28332        0.484941         1.00938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41733055     iterations=    16 aa     0.736405E-01    -1.87658        0.187787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34584640     iterations=     8 aa      2.64749       -0.833332        0.468967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05932044     iterations=    13 aa     0.276133       -0.743013       -0.878373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23583864     iterations=    10 aa     0.614493         1.67907         1.26286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90134118     iterations=    24 aa     -2.20356         1.90720         1.31787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23652977     iterations=    11 aa      1.67904        0.371404        -1.62981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66695796     iterations=    15 aa    -0.638935         1.01189        -2.58592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71888658     iterations=    14 aa     0.580802         1.29888         2.57361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90134118     iterations=    17 aa     -1.56640         2.24196         1.21997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57189656     iterations=     8 aa     0.802360        0.935220E-01     2.97803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23652977     iterations=    17 aa     -1.73159       -0.659636        -1.30863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90134118     iterations=    17 aa    -0.214933       -0.865259         1.00924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90134118     iterations=    15 aa      2.45009       -0.187839       -0.847759    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19367508     iterations=    13 aa      1.05565         1.13606        -2.82838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19385729     iterations=     9 aa      2.51082       -0.652872E-01     1.26984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90134118     iterations=     8 aa    -0.350410E-01   -0.929936         1.39132    
guidesymopt> BEST orientation guidesym value     -21.19367508     for aa      1.055650914         1.136055898        -2.828380079     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4175226     RMS=    0.6284792228E-02
guidesymcheck> mean and sd:         0.4630109614        0.3226938019 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4760737515        0.3639441580 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6989043513        2.7884078258       -3.1359919097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1775 E=    -119.757250058106     steps=  121 RMS= 0.65613E-02 Markov E=    -120.417522565673     t=      111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1776 E=    -119.839769129661     steps=  143 RMS= 0.62849E-02 Markov E=    -120.417522565673     t=      111.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1777 E=    -119.755540896229     steps=  124 RMS= 0.73054E-02 Markov E=    -120.417522565673     t=      111.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1778 E=    -120.011440559702     steps=   72 RMS= 0.55770E-02 Markov E=    -120.417522565673     t=      111.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1779 E=    -120.179119033518     steps=   98 RMS= 0.76358E-02 Markov E=    -120.417522565673     t=      111.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1780 E=    -120.195049299293     steps=  143 RMS= 0.75393E-02 Markov E=    -120.417522565673     t=      111.6
guidesymopt> initial guidesym value for identity orientation=    -20.17072811    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66780637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48422703     iterations=    10 aa     0.464788        -1.22226        0.224421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48422703     iterations=     8 aa     -2.14021        0.381690         1.52357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14154725     iterations=    12 aa      1.17332        0.987356        -2.97374    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68863657     iterations=     7 aa     0.804374E-01    -1.01591         1.52356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67358595     iterations=    15 aa    -0.484523        -2.15937        0.600911    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68863657     iterations=    12 aa      1.30834         1.80714        0.131147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66595075     iterations=     9 aa    -0.138872        -2.18130        -2.25808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85002983     iterations=    13 aa    -0.342151         2.21004         1.12577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89285689     iterations=    12 aa     -2.32705       -0.254003        0.912818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35139706     iterations=     8 aa      2.74387         1.11274       -0.757966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68863657     iterations=    17 aa     0.953961         2.03674        0.335664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68863657     iterations=    23 aa      2.39676       -0.858811        -1.15153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69984207     iterations=    18 aa      1.01637        -2.22376         1.12536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57568922     iterations=     9 aa      1.02145         2.66735        0.256975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35139706     iterations=     7 aa     0.615039       -0.143084         2.19577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66780637     iterations=     6 aa    -0.407510        0.879493         2.28677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66595075     iterations=     9 aa     0.348762         2.05655         2.14308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69984207     iterations=    12 aa    -0.522550        -2.14931        0.454886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42105150     iterations=    10 aa    -0.440730       -0.573568       -0.341497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66780637     iterations=    17 aa     -2.48724        0.992466       -0.979400    
guidesymopt> BEST orientation guidesym value     -21.14154725     for aa      1.173322339        0.9873561807        -2.973737012     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1950493     RMS=    0.7539259899E-02
guidesymcheck> mean and sd:         0.4508636842        0.3876021032 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.7441589358        1.7441589358       -3.4243837020
      13        1.9244660897        1.9244660897       -3.4537909462
guidesymcheck> suggest replacing atom       13 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1781 E=     -118.9662243431 steps=   73 RMS= 0.63026E-02                               t=      111.7
guidesymcheck> suggest replacing atom       30 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1782 E=     -119.6169255844 steps=   62 RMS= 0.79944E-02                               t=      111.8
guidesymcheck> mean and sd:         0.4348958947        0.3354473604 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1783 E=    -119.737051873360     steps=   80 RMS= 0.55300E-02 Markov E=    -120.195049299293     t=      111.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1784 E=    -120.535349102600     steps=  142 RMS= 0.77669E-02 Markov E=    -120.195049299293     t=      111.9
guidesymopt> initial guidesym value for identity orientation=    -20.13678767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74544544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40842735     iterations=    14 aa     0.149327         1.26649       -0.610812    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74544544     iterations=    12 aa     -2.20917        -1.18375         1.24023    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61345307     iterations=     9 aa      2.15749        -1.18200        -1.50702    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94716464     iterations=     8 aa    -0.405409        0.863058       -0.877370    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38934213     iterations=     8 aa    -0.389545E-01     1.44646         1.78717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32320205     iterations=    25 aa      1.43372        0.594848        0.455449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61963452     iterations=     6 aa    -0.992357         2.68792         1.16391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61963452     iterations=     9 aa    -0.702912         2.71073         1.12450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45667910     iterations=    19 aa     0.312473        -2.05381        0.774251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74544544     iterations=    14 aa    -0.107934         2.31783       -0.901932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61345307     iterations=    14 aa      2.05511        0.449268       -0.762848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61345307     iterations=    10 aa      1.22287         1.60495        0.117289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32014157     iterations=     7 aa    -0.130748        -3.01856       -0.771377E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34568885     iterations=    10 aa    -0.874842         1.10843        0.296193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74544544     iterations=    14 aa     -1.79332         1.21630        0.124643    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94716464     iterations=     8 aa     -1.07667        -2.41180        -1.27220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45667910     iterations=     7 aa     -1.56528        -1.29360       -0.537485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32320205     iterations=     8 aa     0.394555        -2.06494        -2.17228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66031841     iterations=    19 aa    -0.316665         1.09043         1.83896    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94716464     iterations=     8 aa    -0.119165         1.01122        -1.46705    
guidesymopt> BEST orientation guidesym value     -20.94716464     for aa    -0.1191652342         1.011217695        -1.467047134     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5353491     RMS=    0.7766869080E-02
guidesymcheck> mean and sd:         0.4482750743        0.3518554617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5648569547        1.5648569547       -3.8019845287
guidesymcheck> mean and sd:         0.4341514703        0.3265511296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6266666141        3.0573377245       -3.4920685983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1785 E=    -119.874027412799     steps=  149 RMS= 0.72325E-02 Markov E=    -120.535349102600     t=      112.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1786 E=    -120.200100027933     steps=   69 RMS= 0.78293E-02 Markov E=    -120.535349102600     t=      112.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1787 E=    -120.513721739606     steps=  114 RMS= 0.79951E-02 Markov E=    -120.535349102600     t=      112.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1788 E=    -119.929779427604     steps=   97 RMS= 0.68876E-02 Markov E=    -120.535349102600     t=      112.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1789 E=    -120.551262966397     steps=   68 RMS= 0.76134E-02 Markov E=    -120.535349102600     t=      112.2
guidesymopt> initial guidesym value for identity orientation=    -20.12773772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82004427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67880500     iterations=    11 aa    -0.428672        -1.04959        0.673177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41840542     iterations=     7 aa     0.152251        -2.20955         1.37403    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97658253     iterations=    11 aa    -0.541020        0.753378       -0.513377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12164436     iterations=    11 aa     -1.14291        -1.75145        0.936216    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97658253     iterations=    10 aa     0.745987        -2.17358       -0.610383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12164436     iterations=    12 aa     -1.95507        0.542474       -0.684258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23612872     iterations=     6 aa      1.71685        -1.01982        -2.33557    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97658253     iterations=    10 aa    -0.762762        0.509719        0.153092    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97658253     iterations=    12 aa     -3.27629       -0.921061        -1.36103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41840542     iterations=    11 aa      1.23023       -0.856296        -1.96212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45146889     iterations=    11 aa     0.631137        0.977586       -0.189853    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67880500     iterations=    17 aa    -0.990447       -0.535407       -0.555602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66551250     iterations=    14 aa      1.77971        -2.03722         1.40110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82004427     iterations=     9 aa     0.296624       -0.975225        -1.01307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82004427     iterations=     9 aa      1.07657        0.108624         1.50336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33792196     iterations=    12 aa      1.27102         2.98045        0.141767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26239078     iterations=     7 aa    -0.354902         1.84460        -1.04470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82004427     iterations=    18 aa     -2.32093       -0.348260        0.948785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59401750     iterations=     6 aa     0.244414        0.593738         1.10259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38363399     iterations=    12 aa      1.45730        0.435881        0.297579    
guidesymopt> BEST orientation guidesym value     -20.97658253     for aa    -0.7627621754        0.5097194246        0.1530921282     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5512630     RMS=    0.7613388853E-02
guidesymcheck> mean and sd:         0.4435750261        0.3519928545 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.5735512995        1.5735512995       -3.3571136707
      46        1.5855260401        1.5855260401       -3.8058666707
guidesymcheck> suggest replacing atom       46 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1790 E=     -120.6546181837 steps=   56 RMS= 0.71550E-02                               t=      112.3
guidesymcheck> suggest replacing atom       30 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1791 E=     -119.9654423407 steps=  104 RMS= 0.76865E-02                               t=      112.3
guidesymcheck> mean and sd:         0.4300176024        0.3194360738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5611671586        2.8891391084       -3.4746568309
guidesymcheck> new minimum improves the energy from     -120.5512630     to     -120.6546182    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1792 E=    -120.657506601376     steps=   54 RMS= 0.70996E-02 Markov E=    -120.654618183667     t=      112.4
guidesymopt> initial guidesym value for identity orientation=    -20.05007612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78911156    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78911156     iterations=    16 aa      1.07524        0.719270         2.35517    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78911156     iterations=    14 aa      1.09104        0.174409         1.60577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35867463     iterations=    10 aa     -1.54917        0.273633         1.35350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39828257     iterations=    12 aa      1.35129        -1.45801         1.09325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53421232     iterations=     9 aa     -1.80892        -1.79784        0.135202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00039304     iterations=     8 aa      3.00230       -0.227942        -1.46172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62902682     iterations=    17 aa     0.352077        0.927070        0.691594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35867463     iterations=    11 aa     -1.44380        0.483049         1.12074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20249125     iterations=    14 aa     -1.16921       -0.121834        0.575922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53421232     iterations=    10 aa    -0.753412        -2.51899        0.502895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64686007     iterations=    20 aa    -0.921345         2.23207         1.34606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28775653     iterations=     8 aa     -1.19104        -1.28802         1.07465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49064215     iterations=     9 aa     -2.21227       -0.291198        0.591914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64686007     iterations=    12 aa     0.703687        -1.24143         2.30989    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97153137     iterations=     8 aa    -0.177992        -2.44797       -0.994393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13611161     iterations=     7 aa    -0.738942       -0.269421        -2.81289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64686007     iterations=    10 aa    -0.879242       -0.631063       -0.256499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78911156     iterations=    11 aa      1.58739         2.18285        -1.42705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52708415     iterations=    10 aa    -0.816518        0.210191        -1.23466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49064215     iterations=     9 aa      1.00126        0.366910E-01    0.791213    
guidesymopt> BEST orientation guidesym value     -20.97153137     for aa    -0.1779915403        -2.447969011       -0.9943929740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6575066     RMS=    0.7099623234E-02
guidesymcheck> mean and sd:         0.4215265210        0.3183361020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.4967710485        1.4967710485       -3.5845886760
guidesymcheck> mean and sd:         0.4433411175        0.3797496276 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.8998365043        3.1020685780       -3.8919197028
      30        2.0070020822        2.5210171400       -3.3861646410
guidesymcheck> suggest replacing atom       30 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1793 E=     -119.9665824799 steps=   71 RMS= 0.50962E-02                               t=      112.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1794 E=     -120.6572612252 steps=   44 RMS= 0.77936E-02                               t=      112.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1795 E=    -119.912712423890     steps=  111 RMS= 0.76263E-02 Markov E=    -120.657506601376     t=      112.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1796 E=    -120.327728805142     steps=   97 RMS= 0.77123E-02 Markov E=    -120.657506601376     t=      112.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1797 E=    -120.656715317686     steps=   83 RMS= 0.77461E-02 Markov E=    -120.657506601376     t=      112.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1798 E=    -119.055264636451     steps=   81 RMS= 0.79672E-02 Markov E=    -120.656715317686     t=      112.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1799 E=    -119.546434344224     steps=   74 RMS= 0.73897E-02 Markov E=    -120.656715317686     t=      112.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1800 E=    -120.335992203582     steps=  103 RMS= 0.68706E-02 Markov E=    -120.656715317686     t=      112.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1801 E=    -120.614343255307     steps=   98 RMS= 0.78854E-02 Markov E=    -120.656715317686     t=      112.8
guidesymopt> initial guidesym value for identity orientation=    -20.33380663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92090298    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13748290     iterations=    12 aa    -0.576893         1.14748         2.16701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45194402     iterations=    12 aa    -0.440678         1.70721        -1.82218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92090298     iterations=    14 aa     -1.12988        -2.77845         1.52029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64631458     iterations=     6 aa      2.18247        -1.32372       -0.797740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53572836     iterations=    10 aa     -1.95396       -0.404749         2.54768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44839018     iterations=     7 aa      1.29732        -1.45070         1.20487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56128404     iterations=    14 aa     0.216311       -0.597900         1.96044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56128404     iterations=     8 aa     0.534574       -0.550269         2.76960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67233749     iterations=    12 aa     -1.02659       -0.636404       -0.253688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26952979     iterations=    11 aa     -1.77697       -0.152079         1.01979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02588757     iterations=    16 aa    -0.599179E-01     1.03879        -1.51064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40294701     iterations=    16 aa      1.25092       -0.634364E-01     2.58278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02588757     iterations=     9 aa      2.29386       -0.137394        0.684455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33557231     iterations=    12 aa      2.20388        0.706788        -1.98240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31269174     iterations=    13 aa     -2.32325        -1.49437        0.683578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53572836     iterations=     6 aa      1.90537        0.291728        -2.46539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44839018     iterations=     7 aa     0.346416         1.32961       -0.210504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92090298     iterations=    17 aa     -2.22156        -1.01106         1.10760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56128404     iterations=    10 aa    -0.108565       -0.544090        0.905247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47158775     iterations=    10 aa      2.15375         1.82436        0.169630    
guidesymopt> BEST orientation guidesym value     -21.13748290     for aa    -0.5768930941         1.147480951         2.167009489     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6143433     RMS=    0.7885375828E-02
guidesymcheck> mean and sd:         0.4277471571        0.3233316371 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4483963438        0.3545842265 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1802 E=    -118.945171445784     steps=  104 RMS= 0.77836E-02 Markov E=    -120.614343255307     t=      112.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1803 E=    -119.577454956702     steps=  136 RMS= 0.52101E-02 Markov E=    -120.614343255307     t=      113.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1804 E=    -119.403144989852     steps=  113 RMS= 0.74248E-02 Markov E=    -120.614343255307     t=      113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1805 E=    -120.108477527874     steps=   95 RMS= 0.67355E-02 Markov E=    -120.614343255307     t=      113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1806 E=    -120.559221190480     steps=   70 RMS= 0.44314E-02 Markov E=    -120.614343255307     t=      113.2
guidesymopt> initial guidesym value for identity orientation=    -20.39011000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96216844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73126172     iterations=     9 aa      2.17820        -1.29774       -0.781710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33213391     iterations=     8 aa     -1.41801         1.28434        0.984130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51062167     iterations=     8 aa     -1.31851       -0.765042         1.07197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51062167     iterations=    12 aa      1.01975        -1.58663        -1.25124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43479367     iterations=    11 aa      1.65180        0.873626E-01    -1.48804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67450618     iterations=    18 aa     -1.30605        0.487307        -1.82541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52368670     iterations=    18 aa     0.541332       -0.601814        -2.52249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43479367     iterations=     8 aa    -0.554019        -1.60288        0.375260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46077286     iterations=    15 aa    -0.878003        -1.58121       -0.502372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35375426     iterations=     7 aa    -0.781080        -1.76711        -2.10326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67450618     iterations=    12 aa     -1.26627        0.109162E-01    -1.23832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64426615     iterations=     9 aa      2.66143         2.01633       -0.149357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73126172     iterations=     7 aa      1.73516         1.67902        0.412970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50857027     iterations=    11 aa     -2.27582       -0.605605        -1.79754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56409798     iterations=    14 aa     -2.70640        -1.44931       -0.182028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43479367     iterations=    11 aa     0.401133         1.42387        0.501535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67450618     iterations=    11 aa     -1.29265        0.171010        -1.44821    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57017579     iterations=     6 aa    -0.541064E-01   -0.627589         1.12547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57017579     iterations=    12 aa    -0.257715       -0.542723        0.433593    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96216844     iterations=    10 aa      1.21987         2.35526        -1.42371    
guidesymopt> BEST orientation guidesym value     -20.96216844     for aa      1.219869079         2.355258393        -1.423706156     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5592212     RMS=    0.4431373933E-02
guidesymcheck> mean and sd:         0.4416307722        0.2998696644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5442181081        1.5442181081       -4.0585040219
guidesymcheck> mean and sd:         0.4425254307        0.3064578081 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4076400043        2.6243563768       -3.8231769838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1807 E=    -119.430938646080     steps=  101 RMS= 0.72369E-02 Markov E=    -120.559221190480     t=      113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1808 E=    -120.279535016986     steps=  110 RMS= 0.66006E-02 Markov E=    -120.559221190480     t=      113.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.58306136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44260357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.31507362     iterations=    10 aa    -0.683732        0.562611        0.221187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15309563     iterations=     9 aa     0.751058        -1.02718         2.75026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67354386     iterations=    34 aa     -1.26936         1.07154       -0.252891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15309563     iterations=    12 aa     -2.63939         1.65824         1.36766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61520966     iterations=     8 aa     -2.78742        0.749277        0.763472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96926321     iterations=     9 aa    -0.764669E-01   -0.360212         1.03661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24175131     iterations=    16 aa      2.17612         1.07205       -0.384896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06481853     iterations=    14 aa     -1.65948        -2.45733       -0.829536E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15309563     iterations=    17 aa    -0.948622        0.608103        -2.32506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06481853     iterations=    11 aa     0.267813       -0.527990E-01    -2.94751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76117104     iterations=     6 aa    -0.409536        -1.70154       -0.108875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18445786     iterations=    17 aa      1.05436        -1.82005       -0.123353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03799390     iterations=    14 aa    -0.484083E-01    -1.15049         1.39753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.33128541     iterations=    16 aa    -0.500588        -1.22365        -2.37091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76142697     iterations=    17 aa      1.70060        -1.57764        -2.44169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76142697     iterations=     6 aa     -1.64693       -0.540120       -0.999299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.31507362     iterations=     6 aa    -0.395485        0.804856       -0.573306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00680896     iterations=    14 aa      1.00428        -1.56306        -1.41396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06481853     iterations=    15 aa    -0.902149E-01    0.180997         1.49177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24175131     iterations=     9 aa      1.00722         2.18382        0.250383    
guidesymopt> BEST orientation guidesym value     -21.44260357     for aa     -2.112510809         1.535737979        -1.522842799     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2795350     RMS=    0.6600594994E-02
guidesymcheck> mean and sd:         0.4530039018        0.3375904746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6462998981        1.6462998981       -3.6535785540
guidesymcheck> mean and sd:         0.4277444052        0.2990507862 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1809 E=    -120.534639660112     steps=  112 RMS= 0.71177E-02 Markov E=    -120.279535016986     t=      113.4
guidesymopt> initial guidesym value for identity orientation=    -20.47895704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75135759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93141132     iterations=     7 aa    -0.997409        -2.35230        -1.14454    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93141132     iterations=    12 aa     -2.10753        -1.91907        -1.38534    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07872772     iterations=     8 aa      1.04645        0.455941       -0.720588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29971852     iterations=     9 aa     -1.58408       -0.136263       -0.742686    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07872772     iterations=    10 aa      1.72290        -1.93601         1.60672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97372450     iterations=    15 aa     -2.77190         1.43712         1.34624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75135759     iterations=     9 aa     -2.10204       -0.614313        0.656352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61113685     iterations=     7 aa     0.407711         1.50776        0.401225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63941529     iterations=    15 aa      1.65390         1.25346        -1.51846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86578131     iterations=    20 aa      2.17795       -0.845439        -1.31144    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07872772     iterations=    22 aa     0.802751        0.772067       -0.871933E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93141132     iterations=    11 aa    -0.191626        0.933217        -1.05335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93141132     iterations=     7 aa     -1.04433       -0.221433         1.85862    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07872772     iterations=    12 aa     -1.40612         1.06518         2.81802    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07872772     iterations=     9 aa     -2.22101        0.788421        -1.34221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06394045     iterations=     7 aa    -0.423535        -1.15475        -2.24230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06394045     iterations=    11 aa     0.946369       -0.264793        0.753319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71703618     iterations=    10 aa    -0.626096        -2.48152        -2.27818    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82164472     iterations=    14 aa     -2.36001        0.958718        -1.12787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93141132     iterations=     9 aa      2.13876       -0.792342        0.478254    
guidesymopt> BEST orientation guidesym value     -21.07872772     for aa     -2.221007827        0.7884207862        -1.342214033     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5346397     RMS=    0.7117664566E-02
guidesymcheck> mean and sd:         0.4618260126        0.3787587284 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.8395108071        1.8395108071       -3.6042782622
      30        1.9932072781        1.9932072781       -3.7368187418
guidesymcheck> suggest replacing atom       30 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1810 E=     -120.6861122678 steps=   86 RMS= 0.61924E-02                               t=      113.5
guidesymcheck> suggest replacing atom        4 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1811 E=     -119.9882216768 steps=   94 RMS= 0.70643E-02                               t=      113.6
guidesymcheck> mean and sd:         0.4660573134        0.3578813568 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7550045248        1.9022411053       -3.3248445914
guidesymcheck> new minimum improves the energy from     -120.5346397     to     -120.6861123    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1812 E=    -120.644600537275     steps=   62 RMS= 0.70094E-02 Markov E=    -120.686112267754     t=      113.6
guidesymopt> initial guidesym value for identity orientation=    -20.28887837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46424173    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93603204     iterations=     8 aa     -1.85123       -0.937372       -0.424996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52614764     iterations=    14 aa    -0.272608       -0.358429E-01    -1.74647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35680705     iterations=    18 aa     -2.77573        -1.48009        0.670733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20221104     iterations=    11 aa     0.480770       -0.479093         1.06932    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93603204     iterations=    10 aa     -2.24993        0.529269        -1.21557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35680705     iterations=     7 aa     0.914088E-01   -0.417432       -0.190530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30646674     iterations=    13 aa      1.81335       -0.142908       -0.740234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52614766     iterations=     9 aa    -0.303990        0.486656       -0.538810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84658722     iterations=    20 aa     -2.02798         1.49498        -1.27553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64603577     iterations=    11 aa      1.91149        -2.05880       -0.960313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64603577     iterations=     7 aa    -0.379984       -0.600698        0.997895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43396414     iterations=    16 aa     -1.53325         1.46059       -0.649220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84658722     iterations=    11 aa     -2.25793        0.410852       -0.862389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27555756     iterations=    12 aa     0.615109       -0.482505        -1.34801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79086264     iterations=    15 aa     -1.24890        -3.16541         1.64510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76914338     iterations=     8 aa     0.161962        -2.14014       -0.649082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78623016     iterations=     8 aa      2.31636         1.23074         1.23874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87322962     iterations=    11 aa     -2.22485        0.355654        0.610283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79086264     iterations=    14 aa     -1.72209         1.18729        0.519240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40394943     iterations=    10 aa    -0.684993         1.61004         1.36644    
guidesymopt> BEST orientation guidesym value     -20.93603204     for aa     -2.249931728        0.5292685125        -1.215574134     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6861123     RMS=    0.7009378964E-02
guidesymcheck> mean and sd:         0.4630833576        0.3582385035 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.0525439985        2.0525439985       -3.7540714637
guidesymcheck> mean and sd:         0.4802730219        0.3560138209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6124378976        1.7230733757       -3.3520330781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1813 E=    -119.203212787659     steps=  115 RMS= 0.76581E-02 Markov E=    -120.686112267754     t=      113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1814 E=    -120.686065436158     steps=  103 RMS= 0.57764E-02 Markov E=    -120.686112267754     t=      113.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1815 E=    -120.640671366026     steps=  151 RMS= 0.72666E-02 Markov E=    -120.686065436158     t=      113.8
guidesymopt> initial guidesym value for identity orientation=    -20.37272826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97362034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76741406     iterations=    11 aa     -1.16131         1.15367        -1.15717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45125007     iterations=     8 aa    -0.916300       -0.449028        -1.10780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76741406     iterations=    15 aa     -1.04529         1.31602        -1.33394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63406824     iterations=     6 aa     0.421712E-01    -2.30065       -0.754558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29738356     iterations=    12 aa      1.19560        -1.65594        0.900615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51828160     iterations=    11 aa      1.12479         1.30402        0.215743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58248771     iterations=    11 aa     0.385525E-01    -1.43125       -0.371247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64604752     iterations=    13 aa    -0.575800       -0.422426       -0.417538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64604752     iterations=     9 aa      1.22093         2.11341        0.175815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45476192     iterations=    11 aa     -1.33122         3.00597       -0.488184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64604752     iterations=     8 aa      2.16416         1.16712       -0.317366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40815474     iterations=     9 aa     -1.21544        0.487952       -0.998658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51828160     iterations=     9 aa     -1.39167         1.43410        -2.31124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51828160     iterations=     9 aa      1.80742        0.130311       -0.935967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17323557     iterations=     7 aa     -1.35591         2.26746        0.122336    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99625622     iterations=    16 aa    -0.441020         2.21061       -0.660988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29738356     iterations=    11 aa     -2.54585        0.655739E-01    -1.76286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78016119     iterations=    14 aa      2.11508        0.286242       -0.736976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63406824     iterations=    11 aa     -1.08797       -0.735305E-01     1.69790    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99625622     iterations=    13 aa     0.643087         2.35036        -1.11444    
guidesymopt> BEST orientation guidesym value     -20.99625622     for aa    -0.4410199936         2.210606075       -0.6609878719     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6406714     RMS=    0.7266640884E-02
guidesymcheck> mean and sd:         0.4754275301        0.3785830799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7612229309        1.7612229309       -3.3288802283
guidesymcheck> mean and sd:         0.4608156124        0.3564730689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5724961058        2.7978694875       -3.5341571949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1816 E=    -119.842711559741     steps=  122 RMS= 0.43353E-02 Markov E=    -120.640671366026     t=      113.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1817 E=    -119.584554693235     steps=  122 RMS= 0.57430E-02 Markov E=    -120.640671366026     t=      114.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1818 E=    -120.197186180308     steps=  174 RMS= 0.62966E-02 Markov E=    -120.640671366026     t=      114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1819 E=    -119.327640447831     steps=   69 RMS= 0.65140E-02 Markov E=    -120.640671366026     t=      114.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1820 E=    -120.569738391977     steps=   77 RMS= 0.55785E-02 Markov E=    -120.640671366026     t=      114.2
guidesymopt> initial guidesym value for identity orientation=    -20.21033145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81292261    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96993624     iterations=    11 aa     0.111813        -2.15644        0.996927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69013523     iterations=    12 aa      1.87837       -0.970598        0.534453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26451488     iterations=    14 aa      1.25063        0.732587         1.29565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69013523     iterations=    15 aa     0.767651        -1.94108       -0.339844    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96993624     iterations=    17 aa    -0.664228         1.28285         2.13259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51962478     iterations=     9 aa     -2.58426       -0.204906         1.21354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34586267     iterations=    13 aa    -0.948132E-01   -0.268960         1.70137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69013523     iterations=    14 aa     -1.27300       -0.976602         2.70125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19341361     iterations=    13 aa      2.61499       -0.209380        0.290864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51375433     iterations=    12 aa    -0.367468        0.725000        -3.12479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51375433     iterations=     8 aa    -0.480967       -0.172251       -0.333100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95568871     iterations=    13 aa    -0.639962        -1.09919        -2.41817    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96993624     iterations=    22 aa     -2.12405         1.24409        -1.53346    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20597565     iterations=     9 aa      2.09708       -0.852382         1.55964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69013523     iterations=    11 aa     -1.23311        -1.18341         2.85985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69013523     iterations=    15 aa     0.897491         1.10897        -2.33522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26451488     iterations=    13 aa     0.675533         2.41125        -1.95652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53436065     iterations=     7 aa      2.33554        0.377483       -0.510452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71917893     iterations=    21 aa    -0.483854        0.820817       -0.402639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95568871     iterations=    11 aa     -1.28672         1.78831       -0.212505    
guidesymopt> BEST orientation guidesym value     -20.96993624     for aa     0.1118130248        -2.156436853        0.9969270884     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5697384     RMS=    0.5578507107E-02
guidesymcheck> mean and sd:         0.4681722427        0.4127910735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.2187962441        2.2187962441       -3.8140708148
guidesymcheck> mean and sd:         0.4760451905        0.4097595932 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.7649040286        1.9965287897       -3.3681043224
      57        1.8302071154        2.0081622283       -3.5063807806
guidesymcheck> suggest replacing atom       57 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1821 E=     -120.5510970988 steps=  105 RMS= 0.74060E-02                               t=      114.3
guidesymcheck> suggest replacing atom       64 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1822 E=     -119.5420945611 steps=  104 RMS= 0.74531E-02                               t=      114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1823 E=    -119.711386455377     steps=   68 RMS= 0.65512E-02 Markov E=    -120.569738391977     t=      114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1824 E=    -119.408829342723     steps=  131 RMS= 0.69549E-02 Markov E=    -120.569738391977     t=      114.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1825 E=    -120.177317751386     steps=   56 RMS= 0.79099E-02 Markov E=    -120.569738391977     t=      114.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1826 E=    -119.170299033365     steps=  106 RMS= 0.58222E-02 Markov E=    -120.569738391977     t=      114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1827 E=    -118.105491402001     steps=  102 RMS= 0.77625E-02 Markov E=    -120.569738391977     t=      114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1828 E=    -120.802335889020     steps=  126 RMS= 0.65363E-02 Markov E=    -120.569738391977     t=      114.7
guidesymopt> initial guidesym value for identity orientation=    -20.22341153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96862883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44127914     iterations=    17 aa    -0.431786         2.20965        0.634361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82023033     iterations=    13 aa      2.10065        -1.42725        -1.43345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45909751     iterations=    18 aa     0.267865         1.62982       -0.541141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93572220     iterations=    10 aa     0.957570         2.33642        -1.27191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55049723     iterations=    25 aa    -0.983492         1.48272        -1.42050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75997356     iterations=    16 aa     -2.54000        -1.58335        -1.43449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33922621     iterations=     8 aa     0.691628        -1.70720         1.33585    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96862883     iterations=    10 aa     0.786077        0.842052       -0.402510E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51558682     iterations=     8 aa     0.846520        -2.82258        0.166985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67465288     iterations=     9 aa      2.60410       -0.835106       -0.872992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51558682     iterations=     8 aa     0.173305        0.157795        -1.17088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29792700     iterations=     8 aa     -1.19119        0.854753        0.434265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93572220     iterations=    17 aa     0.738651       -0.645643        0.171218E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55049723     iterations=    18 aa      1.34335       -0.924298       -0.860202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12668327     iterations=    12 aa     0.102818       -0.655578        0.377501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45089343     iterations=    12 aa      1.41525        -2.38395        0.685956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49275000     iterations=    11 aa     -1.05849         1.51683        0.451734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93572220     iterations=    11 aa    -0.233461        -1.14478        -1.89146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75997356     iterations=    12 aa      2.40475        0.744354         1.10357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45089343     iterations=     9 aa    -0.516444        -2.54400        0.217900    
guidesymopt> BEST orientation guidesym value     -20.96862883     for aa     0.7860771681        0.8420518100       -0.4025095664E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8023359     RMS=    0.6536345991E-02
guidesymcheck> mean and sd:         0.5057392278        0.4648944272 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.3513481443        2.3513481443       -3.5579931285
guidesymcheck> mean and sd:         0.4633348732        0.4312875707 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8571427696        2.5212562155       -3.6711093430
      30        2.0220580925        2.1591458175       -3.7474232525
guidesymcheck> suggest replacing atom       30 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1829 E=     -119.1129298210 steps=   67 RMS= 0.57907E-02                               t=      114.8
guidesymcheck> suggest replacing atom       48 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1830 E=     -119.2712477202 steps=  107 RMS= 0.69310E-02                               t=      114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1831 E=    -118.891696158530     steps=  151 RMS= 0.48654E-02 Markov E=    -120.802335889020     t=      114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1832 E=    -120.800671362998     steps=   60 RMS= 0.77618E-02 Markov E=    -120.802335889020     t=      115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1833 E=    -120.710242469905     steps=  101 RMS= 0.70029E-02 Markov E=    -120.800671362998     t=      115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1834 E=    -120.293823138865     steps=   97 RMS= 0.77144E-02 Markov E=    -120.800671362998     t=      115.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1835 E=    -118.606630215696     steps=   65 RMS= 0.60667E-02 Markov E=    -120.800671362998     t=      115.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1836 E=    -120.293242857599     steps=   61 RMS= 0.54981E-02 Markov E=    -120.800671362998     t=      115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1837 E=    -120.399373572844     steps=  108 RMS= 0.58724E-02 Markov E=    -120.800671362998     t=      115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1838 E=    -120.079163264481     steps=  156 RMS= 0.78435E-02 Markov E=    -120.800671362998     t=      115.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1839 E=    -120.593700995066     steps=   68 RMS= 0.72672E-02 Markov E=    -120.800671362998     t=      115.4
guidesymopt> initial guidesym value for identity orientation=    -20.41023830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20971480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60978473     iterations=     6 aa    -0.335411         2.60597        0.712788    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20971480     iterations=    17 aa      1.10034        0.667127         2.46113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00375853     iterations=    19 aa    -0.275032        -1.08461         1.09012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57556680     iterations=    12 aa     -1.54287       -0.884931E-02   -0.197900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85987368     iterations=     8 aa      1.97862        -1.77449         1.72938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78170242     iterations=    10 aa     0.980011        -2.08647       -0.318253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46426312     iterations=     5 aa     -1.64486       -0.109617         1.54512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63190504     iterations=     7 aa      3.05272       -0.710213        0.307595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78170242     iterations=     7 aa      1.37430        -1.82772       -0.105734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58348823     iterations=     9 aa      1.24576         1.12283       -0.468240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00375853     iterations=    12 aa     0.592628         2.07867        0.687357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00375853     iterations=     8 aa     -1.17709        0.626644        -2.13354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67037013     iterations=    17 aa     -1.20090        0.378157        0.802583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00375853     iterations=    21 aa      1.57509         1.36533       -0.371072E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57335732     iterations=     8 aa     0.848717         2.16246         1.70353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84909200     iterations=     8 aa     -2.06021         1.75230        -1.05204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48882534     iterations=    10 aa    -0.557636         1.38729        0.489452    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48882534     iterations=    13 aa      1.48464        0.927730        -1.70855    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20971480     iterations=    11 aa      1.73543         2.06983        -1.37223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67408579     iterations=     8 aa    -0.170419E-01    -1.22262         2.08434    
guidesymopt> BEST orientation guidesym value     -21.20971480     for aa      1.100343766        0.6671274364         2.461126775     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5937010     RMS=    0.7267187291E-02
guidesymcheck> mean and sd:         0.4358884483        0.3513100190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6341153545        1.6341153545       -2.8824485115
guidesymcheck> mean and sd:         0.4392878154        0.3792520508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8389434163        2.0227865095       -3.7818438822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1840 E=    -120.449311027103     steps=   78 RMS= 0.77542E-02 Markov E=    -120.593700995066     t=      115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1841 E=    -120.468233182116     steps=  117 RMS= 0.61895E-02 Markov E=    -120.593700995066     t=      115.5
guidesymopt> initial guidesym value for identity orientation=    -20.33452066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98947737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34601143     iterations=     7 aa    -0.912825         1.57293        -1.65461    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98947737     iterations=    17 aa     -1.10071         1.91367       -0.228947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79496374     iterations=    14 aa     0.148088        -2.34290       -0.457615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75474118     iterations=    11 aa      1.97558        -1.40090        -1.10199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29675333     iterations=    23 aa      2.93554        0.367218       -0.919929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22782357     iterations=    11 aa     -2.56463        0.250430        0.224834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75474118     iterations=     8 aa    -0.248640        -1.08733         1.68653    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98947737     iterations=     9 aa     0.472236       -0.823924       -0.381310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47920913     iterations=    21 aa     -2.22780        0.810773         2.28258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29675333     iterations=    20 aa     0.911114        0.715753E-02     2.91957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83505667     iterations=    10 aa      1.58026         1.40838       -0.381605E-03
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96701736     iterations=    22 aa     -2.24369        0.631790        0.875138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16263829     iterations=     6 aa    -0.624382         1.49438        -1.03885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38479417     iterations=     8 aa    -0.431512       -0.838154       -0.323614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49908421     iterations=     9 aa      1.72039        -1.51958        -1.53333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34771874     iterations=    21 aa      2.45271       -0.569393         1.20902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73054914     iterations=    13 aa     0.704793        0.536969       -0.967454E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75474118     iterations=    11 aa    -0.992326       -0.507965E-01   -0.676730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34601143     iterations=     9 aa    -0.118660         2.26224         2.20158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96701736     iterations=    16 aa    -0.657657       -0.960200        -1.98310    
guidesymopt> BEST orientation guidesym value     -20.98947737     for aa     -1.100712433         1.913673649       -0.2289470402     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4682332     RMS=    0.6189544422E-02
guidesymcheck> mean and sd:         0.4278756527        0.3124264763 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4078632173        0.2727309326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3831246369        1.4375331869       -3.7577166951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1842 E=    -120.718084577773     steps=  132 RMS= 0.44537E-02 Markov E=    -120.468233182116     t=      115.6
guidesymopt> initial guidesym value for identity orientation=    -20.42979221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14002994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56210554     iterations=    11 aa     -2.73118        0.592466        0.642930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14002994     iterations=    11 aa     0.510332       -0.811805        0.111353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80836563     iterations=    11 aa     0.106167        0.979782        -1.25451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93347248     iterations=     9 aa      1.48391        0.450973         2.23216    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17399218     iterations=    17 aa     0.683455       -0.655407        0.153616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14002994     iterations=    11 aa     0.760430       -0.619765        0.711075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14002994     iterations=     9 aa    -0.488002       -0.996283        -1.74464    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83353013     iterations=    10 aa    -0.809323         1.05939         2.73046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60130749     iterations=    10 aa     0.258865         1.64979        0.524830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83097629     iterations=    18 aa      2.29527       -0.819966        -1.20933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46589033     iterations=     9 aa     0.846747         2.89005       -0.371133E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51188629     iterations=    11 aa     0.858224        0.363179E-01   -0.118675E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58722376     iterations=    15 aa     0.138641        0.824408        0.678328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80836563     iterations=     9 aa    -0.640329E-02    -2.29963       -0.614745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83097629     iterations=     9 aa    -0.377114       -0.962879        0.762028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45136021     iterations=     9 aa     -1.72424        0.338199         1.93400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46710689     iterations=    15 aa     -2.23954         1.33419         1.32060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93347248     iterations=    18 aa     -1.53451       -0.892711        -2.64040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43980787     iterations=     8 aa     -1.15955       -0.971569        -1.38785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83353013     iterations=    17 aa     -1.80134        -1.32430       -0.824788E-01
guidesymopt> BEST orientation guidesym value     -21.17399218     for aa     0.6834554929       -0.6554071089        0.1536159457     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7180846     RMS=    0.4453682861E-02
guidesymcheck> mean and sd:         0.4089314643        0.2859748478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3437053007        1.3437053007       -3.6949995565
guidesymcheck> mean and sd:         0.4379223378        0.3405860324 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4903424959        2.5235606269       -3.4257631342
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1843 E=    -120.497352773520     steps=   73 RMS= 0.56393E-02 Markov E=    -120.718084577773     t=      115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1844 E=    -120.568467982666     steps=   75 RMS= 0.64417E-02 Markov E=    -120.718084577773     t=      115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1845 E=    -120.231070833302     steps=  117 RMS= 0.66295E-02 Markov E=    -120.718084577773     t=      115.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1846 E=    -119.939796158109     steps=   57 RMS= 0.69918E-02 Markov E=    -120.718084577773     t=      115.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1847 E=    -119.730946842151     steps=   86 RMS= 0.79746E-02 Markov E=    -120.718084577773     t=      115.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1848 E=    -120.892029316541     steps=   86 RMS= 0.69562E-02 Markov E=    -120.718084577773     t=      115.9
guidesymopt> initial guidesym value for identity orientation=    -20.37667792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17723050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46998233     iterations=    14 aa    -0.668648        -1.29281       -0.768099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89827131     iterations=    11 aa    -0.374319        -2.37474       -0.907281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52423682     iterations=    10 aa     -1.11701        -2.74664        0.218493E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59613355     iterations=    16 aa     0.778207       -0.106001        -1.14892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41865152     iterations=     6 aa     -2.29365       -0.205391        0.511968E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89827131     iterations=    11 aa      2.42736        0.288761        0.989825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58422611     iterations=    18 aa     -1.60224       -0.250399        -1.39221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82358919     iterations=    15 aa      2.03159        -1.55235        -1.51067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31828170     iterations=    12 aa      1.73890        -2.41532       -0.333306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51210236     iterations=    12 aa      1.55503        -1.26132         1.54951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72560049     iterations=     8 aa    -0.122709       -0.717795        0.959023    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52355599     iterations=    13 aa     0.241209        -1.71736       -0.792936E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52355599     iterations=    20 aa     -1.01644        -1.55343        -1.04391    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17723050     iterations=    15 aa     -2.26528        0.432046        0.707772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89827131     iterations=     9 aa     0.250401        -2.29922       -0.652146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48968575     iterations=     6 aa     -1.37144        0.571786        0.830461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56141491     iterations=     7 aa     -1.38478        -1.86716        0.551125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82358919     iterations=    11 aa     0.433985        -1.25959         2.03106    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17723050     iterations=    23 aa    -0.140480         2.30515       -0.718745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72560049     iterations=     9 aa      1.21569         2.12366        0.133455    
guidesymopt> BEST orientation guidesym value     -21.17723050     for aa     0.1500255836       -0.9714159651        -1.059437605     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8920293     RMS=    0.6956177010E-02
guidesymcheck> mean and sd:         0.4147619844        0.2930345560 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4447638548        0.3681185803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7806222675        2.0324464293       -3.5398938870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1849 E=    -121.060949183504     steps=  155 RMS= 0.76463E-02 Markov E=    -120.892029316541     t=      116.1
guidesymopt> initial guidesym value for identity orientation=    -20.19044179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15506100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38324668     iterations=    14 aa      1.18196         1.25220         1.37403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50182690     iterations=     9 aa     0.552517        -1.53512        0.524182    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15506100     iterations=    12 aa      1.05522        0.159301E-01     1.57108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49101481     iterations=     8 aa     0.674773       -0.716258        -2.39552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57835152     iterations=    10 aa      1.64056        -1.41801        0.263016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15506100     iterations=     9 aa     0.132965       -0.984061        -1.09853    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76703858     iterations=     8 aa     -2.21974        0.550941        -1.29206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33414418     iterations=    10 aa    -0.497274       -0.390664        -1.04538    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15506100     iterations=    12 aa    -0.971969         1.99589       -0.307809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19346958     iterations=    14 aa    -0.271698E-01    0.703798        0.264285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19346958     iterations=     7 aa    -0.117993        0.700375        0.510115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57835152     iterations=    12 aa     -1.01934        -2.20019        -1.13745    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15506100     iterations=    13 aa      1.25278         2.24008        -1.23127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60478751     iterations=     9 aa    -0.668114E-01    -2.07086        -1.15796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40321640     iterations=    17 aa     0.859535        -1.47953       -0.191191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46014312     iterations=     8 aa    -0.710079        0.460096         2.89592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28159599     iterations=     7 aa    -0.269301        -1.47150         1.99542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40678712     iterations=    12 aa     -3.07095        0.213948       -0.230820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50182690     iterations=    17 aa      1.61133        0.840439        -1.67486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33749730     iterations=     7 aa     -1.96392       -0.563652        0.659200    
guidesymopt> BEST orientation guidesym value     -21.15506100     for aa      1.252778874         2.240084652        -1.231268630     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0609492     RMS=    0.7646338590E-02
guidesymcheck> mean and sd:         0.4383227070        0.3222140835 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.4239763427        1.4239763427       -3.3824861662
       3        1.5651535483        1.5651535483       -3.8199316152
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1850 E=     -119.9142052088 steps=   86 RMS= 0.68199E-02                               t=      116.2
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1851 E=     -119.6266296544 steps=  127 RMS= 0.76294E-02                               t=      116.2
guidesymcheck> mean and sd:         0.4145494354        0.2728639557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3470465998        1.4072074179       -2.9230301182
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1852 E=    -119.627695737533     steps=   93 RMS= 0.52096E-02 Markov E=    -121.060949183504     t=      116.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1853 E=    -119.208264430651     steps=  129 RMS= 0.70237E-02 Markov E=    -121.060949183504     t=      116.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1854 E=    -121.045694358148     steps=   69 RMS= 0.68035E-02 Markov E=    -121.060949183504     t=      116.4
guidesymopt> initial guidesym value for identity orientation=    -20.20889028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40021344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34897875     iterations=    10 aa    -0.476837         2.56200        -1.15769    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76706998     iterations=    15 aa      2.02520        0.676283         1.35190    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18519945     iterations=    11 aa     0.340868         2.89923         1.44084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37737431     iterations=    10 aa    -0.235797        0.272647         1.91559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41518163     iterations=     8 aa     0.128710        -2.04153        -2.08894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32362219     iterations=     9 aa      2.62070        0.398247       -0.231050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50128998     iterations=     7 aa    -0.946489        0.709353         1.58928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73957959     iterations=    10 aa     -1.25135       -0.601038         2.51845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20094486     iterations=     8 aa     0.474359        -1.25377         1.16681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34898247     iterations=    10 aa     -1.19174       -0.224736       -0.365762E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18519945     iterations=    13 aa      1.93723         1.40408        0.911754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73957959     iterations=    13 aa      2.35617       -0.492595E-01     1.04500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32362219     iterations=     9 aa      1.30424        -2.77398       -0.799063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32362219     iterations=    10 aa      2.49190        -1.24644       -0.593730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34898247     iterations=     6 aa     0.931154E-01    -1.65897         2.36867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24266743     iterations=     7 aa    -0.487788       -0.758566         2.53212    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88736078     iterations=     7 aa     0.859419        0.717504       -0.276236    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88736078     iterations=     9 aa     -2.24143        0.321783        -1.18309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73957959     iterations=    10 aa    -0.243900        0.988225       -0.653382    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14878028     iterations=    22 aa     0.441442       -0.837310       -0.463238    
guidesymopt> BEST orientation guidesym value     -21.14878028     for aa     0.4414418749       -0.8373100251       -0.4632378975     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0456944     RMS=    0.6803486469E-02
guidesymcheck> mean and sd:         0.4229531926        0.3331039076 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7373240181        1.7373240181       -3.1635340853
guidesymcheck> mean and sd:         0.4158874016        0.3238712654 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.4746784582        1.5955608396       -3.3354584841
       3        1.5413759647        1.7780467141       -3.7204486953
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1855 E=     -119.5123665466 steps=   79 RMS= 0.60032E-02                               t=      116.5
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1856 E=     -119.6281872963 steps=   99 RMS= 0.76183E-02                               t=      116.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1857 E=    -120.238934157431     steps=  101 RMS= 0.68293E-02 Markov E=    -121.045694358148     t=      116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1858 E=    -121.045882903918     steps=   59 RMS= 0.66602E-02 Markov E=    -121.045694358148     t=      116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1859 E=    -119.112554069450     steps=   97 RMS= 0.62586E-02 Markov E=    -121.045882903918     t=      116.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1860 E=    -119.523881874983     steps=   61 RMS= 0.78260E-02 Markov E=    -121.045882903918     t=      116.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1861 E=    -121.057047440782     steps=   56 RMS= 0.75504E-02 Markov E=    -121.045882903918     t=      116.7
guidesymopt> initial guidesym value for identity orientation=    -20.19060346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33070036    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36946217     iterations=     7 aa     -1.46405       -0.811543        0.896035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14980824     iterations=    16 aa      1.08038        0.193721         1.85239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56501923     iterations=    18 aa      2.03097        0.340890        -2.06435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14357884     iterations=     9 aa      1.46637        -2.63197       -0.210166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38505908     iterations=     9 aa    -0.231806        0.991521         2.49533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86781972     iterations=     7 aa    -0.389396        -2.06738        0.662183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24037944     iterations=    13 aa     0.912816         1.95156         1.65560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56501923     iterations=    11 aa     -1.95009        0.445962         1.97618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58897068     iterations=    13 aa    -0.816432        -2.45183        0.122998    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14980824     iterations=    14 aa     0.284584         2.36237       -0.903085    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14980824     iterations=     9 aa      1.01693       -0.774856E-01     1.39588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66828145     iterations=    11 aa    -0.907841        0.902075       -0.114379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86781972     iterations=    13 aa    -0.539086         1.23963         1.98556    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22519355     iterations=     7 aa    -0.367306       -0.950295         2.90608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67752979     iterations=    11 aa    -0.777398        -2.22224        -1.02817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36946217     iterations=    17 aa    -0.867487         1.61584        -1.50274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86781972     iterations=    15 aa    -0.737773         1.21898         2.20531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57334733     iterations=    15 aa     0.920742        -1.38100         2.55268    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14615397     iterations=    10 aa     0.276270        -2.63047       -0.284098    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33070036     iterations=     9 aa     -2.91314       -0.894060       -0.146161    
guidesymopt> BEST orientation guidesym value     -21.14980824     for aa     0.2845835811         2.362369451       -0.9030845179     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0570474     RMS=    0.7550403322E-02
guidesymcheck> mean and sd:         0.4153591690        0.3208665834 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      30        1.4262697137        1.4262697137       -3.3352856255
       3        1.4279597758        1.4279597758       -3.6849691155
      21        1.4595094870        1.4595094870       -3.7350517501
guidesymcheck> suggest replacing atom       21 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1862 E=     -120.6518005950 steps=   86 RMS= 0.70693E-02                               t=      116.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1863 E=     -119.4619642290 steps=   60 RMS= 0.58526E-02                               t=      116.9
guidesymcheck> mean and sd:         0.4218124342        0.3287011733 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7144225597        2.0440750553       -2.7262700184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1864 E=    -119.455729017842     steps=  139 RMS= 0.68551E-02 Markov E=    -121.057047440782     t=      116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1865 E=    -121.055484337417     steps=   53 RMS= 0.73208E-02 Markov E=    -121.057047440782     t=      117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1866 E=    -118.526927137507     steps=  131 RMS= 0.62662E-02 Markov E=    -121.055484337417     t=      117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1867 E=    -120.624138256154     steps=   82 RMS= 0.52943E-02 Markov E=    -121.055484337417     t=      117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1868 E=    -120.210265245785     steps=  124 RMS= 0.76675E-02 Markov E=    -121.055484337417     t=      117.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1869 E=    -120.884226732161     steps=  115 RMS= 0.58472E-02 Markov E=    -121.055484337417     t=      117.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1870 E=    -119.478718966202     steps=   83 RMS= 0.55650E-02 Markov E=    -121.055484337417     t=      117.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1871 E=    -120.816807447073     steps=   90 RMS= 0.70744E-02 Markov E=    -121.055484337417     t=      117.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1872 E=    -120.935803977615     steps=   55 RMS= 0.78298E-02 Markov E=    -121.055484337417     t=      117.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1873 E=    -119.765232941007     steps=  198 RMS= 0.67513E-02 Markov E=    -121.055484337417     t=      117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1874 E=    -120.091560530131     steps=  137 RMS= 0.77881E-02 Markov E=    -121.055484337417     t=      117.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1875 E=    -120.515521777386     steps=  112 RMS= 0.71937E-02 Markov E=    -121.055484337417     t=      117.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1876 E=    -121.077282115118     steps=   65 RMS= 0.79828E-02 Markov E=    -121.055484337417     t=      117.7
guidesymopt> initial guidesym value for identity orientation=    -20.18059716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41337435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27629185     iterations=    10 aa    -0.957020         1.04741        -1.79382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20781252     iterations=     6 aa    -0.902258         2.51794        0.470594    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55758398     iterations=    20 aa     0.947142       -0.346996        -1.98285    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11891462     iterations=    16 aa     -2.40372       -0.674178         1.11809    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53303121     iterations=    12 aa      1.66908        -1.63919        -1.78865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41337435     iterations=     8 aa    -0.242594        0.119836         2.90953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20488700     iterations=    13 aa     -2.58699       -0.518548        0.408450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33392928     iterations=    11 aa      1.97145        -1.19437        -1.01774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31145308     iterations=    13 aa    -0.128890       -0.101652        -1.26680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19604139     iterations=     9 aa     -1.52481       -0.155018       -0.204913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80862815     iterations=    20 aa      2.01034        -1.76740         1.66762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53303121     iterations=    13 aa      1.93927       -0.646670        -1.29281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52279286     iterations=     9 aa     -2.00019        -1.65603       -0.295592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63252498     iterations=    13 aa     -1.12957         1.13105        -2.44425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31503908     iterations=     9 aa    -0.158687       -0.570227         1.56611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45117827     iterations=     8 aa     0.713337        0.192688       -0.339517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32171362     iterations=     8 aa      1.10222        0.619324         1.28037    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67149676     iterations=     9 aa      1.95577       -0.221906        0.801250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31503908     iterations=    13 aa    -0.564761        0.139481        -1.43780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80862815     iterations=    12 aa      1.30692       -0.591739        -2.19464    
guidesymopt> BEST orientation guidesym value     -21.11891462     for aa     -2.403718328       -0.6741778245         1.118094386     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0772821     RMS=    0.7982806466E-02
guidesymcheck> mean and sd:         0.4160992764        0.3167060055 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.4984692057        1.4984692057       -3.3561685616
       3        1.5972177300        1.5972177300       -3.7774450914
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1877 E=     -119.4772185619 steps=   81 RMS= 0.70659E-02                               t=      117.7
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1878 E=     -119.6311323709 steps=   81 RMS= 0.59602E-02                               t=      117.8
guidesymcheck> mean and sd:         0.4197663855        0.3034755698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1879 E=    -119.927414296659     steps=  109 RMS= 0.56940E-02 Markov E=    -121.077282115118     t=      117.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1880 E=    -120.003015782712     steps=  122 RMS= 0.67942E-02 Markov E=    -121.077282115118     t=      117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1881 E=    -119.872778844177     steps=   78 RMS= 0.70524E-02 Markov E=    -121.077282115118     t=      118.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1882 E=    -119.122023483770     steps=  225 RMS= 0.56547E-02 Markov E=    -121.077282115118     t=      118.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1883 E=    -121.086831304749     steps=   74 RMS= 0.65595E-02 Markov E=    -121.077282115118     t=      118.1
guidesymopt> initial guidesym value for identity orientation=    -20.15264634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01588054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62582423     iterations=    11 aa    -0.373436         2.27271         1.28516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54175110     iterations=     9 aa     0.317465        -2.10222       -0.348004    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53635625     iterations=     7 aa    -0.544620         1.44517        -1.33049    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21132828     iterations=     6 aa     0.438122       -0.986189        -2.17626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18182367     iterations=    10 aa      1.15638         1.19286        0.898607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50913934     iterations=    10 aa      1.94975        0.950044        -1.79350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77596700     iterations=    15 aa      1.06179        -2.13542         1.37414    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01588054     iterations=    12 aa     -2.10312        -1.82018         1.41447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43143147     iterations=     9 aa    -0.771393        -1.68434       -0.809857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24896388     iterations=    17 aa     -1.45332         1.17908       -0.920132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43652825     iterations=    10 aa      2.14653       -0.530509         1.50269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18182367     iterations=    11 aa      1.02889        -1.66963        -1.82482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20329267     iterations=    16 aa    -0.351173       -0.585217        -1.81114    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01588054     iterations=    15 aa      2.29420         1.73284        -1.45661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18642714     iterations=     7 aa    -0.652023E-01    0.217150        -1.74901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13126841     iterations=     8 aa     -2.56842         1.46406        0.787934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35622784     iterations=    13 aa      1.35266       -0.262207        0.618099E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01588054     iterations=    14 aa     -2.40095       -0.497656         1.07466    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01588054     iterations=    16 aa      1.08893        0.174571         1.81605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27480978     iterations=     7 aa     0.529128        -2.91269        0.165682    
guidesymopt> BEST orientation guidesym value     -21.01588054     for aa     0.7497150530       -0.5766740931        0.3298662019     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0868313     RMS=    0.6559516445E-02
guidesymcheck> mean and sd:         0.4361608880        0.3113531889 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283348675        0.3135817901 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.3877947444        1.5559261839       -3.8110665863
      30        1.6443228104        1.8273762902       -3.3599967378
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1884 E=     -119.6295251467 steps=   78 RMS= 0.73950E-02                               t=      118.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1885 E=     -119.4742524609 steps=   75 RMS= 0.73598E-02                               t=      118.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1886 E=    -119.871548112718     steps=  109 RMS= 0.73618E-02 Markov E=    -121.086831304749     t=      118.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1887 E=    -121.086623631656     steps=   72 RMS= 0.67213E-02 Markov E=    -121.086831304749     t=      118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1888 E=    -121.059420671896     steps=   62 RMS= 0.55404E-02 Markov E=    -121.086623631656     t=      118.4
guidesymopt> initial guidesym value for identity orientation=    -20.23953351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05232866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34690366     iterations=    10 aa     -1.47849        -1.65715       -0.908560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65338988     iterations=    16 aa      1.93581        0.648629       -0.401579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05232866     iterations=    15 aa     0.237740       -0.922309       -0.886728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05232866     iterations=    10 aa      1.08695        0.381027         2.15070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36533592     iterations=    19 aa     0.496698E-01   -0.159551         1.31423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60164332     iterations=     8 aa     -1.18714       -0.209854         2.06787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33722059     iterations=    12 aa    -0.227036       -0.477870         1.22704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26556101     iterations=     8 aa    -0.713505       -0.119674E-01    0.703898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61387511     iterations=     9 aa     -2.00926        -1.65258       -0.303597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44500943     iterations=    17 aa     -1.44647       -0.863335         1.98471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20018637     iterations=     9 aa    -0.588684        0.951917E-01     1.74001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65338988     iterations=    14 aa    -0.212043         2.26243         1.22073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52727894     iterations=    13 aa      1.13357        -1.87153       -0.399201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20018637     iterations=     8 aa    -0.205880        0.480485       -0.220725    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05232866     iterations=    11 aa     0.435286E-01   -0.989228        -1.26944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30778230     iterations=    11 aa      1.65553       -0.681006         2.53387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77281734     iterations=    11 aa     0.718825        -2.50213         1.01099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42609078     iterations=    19 aa     0.964183E-01     2.41978        0.682297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65338988     iterations=    11 aa      2.09976        0.922619E-01   -0.743862    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05232866     iterations=    11 aa    -0.749976        -1.00567        -2.48632    
guidesymopt> BEST orientation guidesym value     -21.05232866     for aa     0.1187859533       -0.9669185596        -1.126026432     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0594207     RMS=    0.5540365998E-02
guidesymcheck> mean and sd:         0.4449938095        0.3238143613 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4418473657        0.3377250654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6246152934        1.8964069431       -3.3466873608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1889 E=    -120.548752377320     steps=   90 RMS= 0.67120E-02 Markov E=    -121.059420671896     t=      118.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1890 E=    -117.912514515763     steps=  110 RMS= 0.69428E-02 Markov E=    -121.059420671896     t=      118.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1891 E=    -120.701351648510     steps=   79 RMS= 0.66462E-02 Markov E=    -121.059420671896     t=      118.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1892 E=    -120.154025260225     steps=  145 RMS= 0.70071E-02 Markov E=    -121.059420671896     t=      118.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1893 E=    -121.052640941130     steps=   70 RMS= 0.73962E-02 Markov E=    -121.059420671896     t=      118.7
guidesymopt> initial guidesym value for identity orientation=    -20.24335489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40280636    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65383094     iterations=    10 aa    -0.218030        0.958493         1.98622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22007859     iterations=    14 aa     0.637869       -0.308719         2.75540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21710353     iterations=     9 aa    -0.160927        0.101664       -0.616495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21699947     iterations=     9 aa      2.03457        -1.05892       -0.930953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20046523     iterations=     9 aa     0.508987        -1.72631       -0.440034    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21710353     iterations=     6 aa      1.87419        -2.32524       -0.167132    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11763781     iterations=    10 aa    -0.618165        -1.01585        -2.36356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58537624     iterations=     6 aa     0.125544        -1.30601         1.78926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40014484     iterations=     6 aa     -1.88095         2.06970         1.21930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65383094     iterations=    10 aa     0.453342E-01    0.901759         1.48174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65383094     iterations=    15 aa     0.562669        0.592525        0.150410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57801013     iterations=     8 aa     0.146254        0.536286        0.424618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25981995     iterations=    10 aa     0.484904         2.89276       -0.774422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21829841     iterations=     9 aa     -1.37323        0.994466       -0.878757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19577539     iterations=     9 aa      2.04454        -1.36728       -0.224981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54357438     iterations=     8 aa     0.962934         1.36905       -0.958867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40280636     iterations=    13 aa     0.147331        -3.00345        0.959726E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45954197     iterations=    11 aa      1.42160         1.80643        0.329976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41261231     iterations=    11 aa    -0.927540        -1.75600         2.23853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54357438     iterations=    12 aa    -0.937589         1.37559        0.909747    
guidesymopt> BEST orientation guidesym value     -21.11763781     for aa    -0.6181648528        -1.015846197        -2.363557238     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0526409     RMS=    0.7396246793E-02
guidesymcheck> mean and sd:         0.4267754034        0.3061849960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240988118        0.3150734621 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.3962975060        1.6165844240       -3.6789482720
      30        1.4782595882        1.6985209234       -3.3392019582
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1894 E=     -119.6262473051 steps=  102 RMS= 0.70670E-02                               t=      118.8
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1895 E=     -119.6097394979 steps=  102 RMS= 0.76366E-02                               t=      118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1896 E=    -119.417329858512     steps=  170 RMS= 0.64236E-02 Markov E=    -121.052640941130     t=      119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1897 E=    -120.676894115851     steps=   70 RMS= 0.73734E-02 Markov E=    -121.052640941130     t=      119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1898 E=    -119.764759954230     steps=  178 RMS= 0.53191E-02 Markov E=    -121.052640941130     t=      119.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1899 E=    -120.643925869540     steps=  126 RMS= 0.65750E-02 Markov E=    -121.052640941130     t=      119.2
guidesymopt> initial guidesym value for identity orientation=    -20.11927159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52631968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51803179     iterations=    13 aa    -0.371560        0.987148         2.08664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22357831     iterations=    16 aa    -0.946705        -1.25653         1.61497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48314778     iterations=    12 aa     0.941649        -1.94614       -0.126739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12098831     iterations=    13 aa      1.37355        0.814329        0.934263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34173388     iterations=     8 aa     0.554921        -2.37657         1.38828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49753506     iterations=     9 aa    -0.518388        0.932307        0.143870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27903442     iterations=    18 aa    -0.932945        -1.81287       -0.867812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22357831     iterations=    11 aa      1.31417         1.47064         1.25585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07692926     iterations=    12 aa      1.25878         1.71213        0.933011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29021148     iterations=    11 aa    -0.804327        0.873508       -0.801130E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36542876     iterations=    21 aa    -0.825707        0.429816        0.334878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07917527     iterations=     9 aa      1.59677        -2.39784        -1.32607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05652295     iterations=    15 aa    -0.703189        0.164731        -2.69568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36542876     iterations=     7 aa    -0.156215        -2.42985        -1.00583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49753506     iterations=     7 aa    -0.209361        -2.12976       -0.633469    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89102781     iterations=    13 aa     0.649714       -0.652833        0.553367E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42004480     iterations=     8 aa    -0.244492E-01    -1.29582         1.55462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11029096     iterations=     9 aa    -0.397936         1.64178        0.783781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36542876     iterations=    12 aa    -0.617093        0.697317       -0.344574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48314778     iterations=    18 aa     -1.24931       -0.875256         2.84816    
guidesymopt> BEST orientation guidesym value     -20.89102781     for aa     0.6497142252       -0.6528334515        0.5533665699E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6439259     RMS=    0.6575040544E-02
guidesymcheck> mean and sd:         0.4283212199        0.2939666843 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4387135775        0.3322573583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6213861566        1.7686943605       -3.2462863589
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1900 E=    -120.155301536244     steps=   83 RMS= 0.77600E-02 Markov E=    -120.643925869540     t=      119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1901 E=    -119.704369910141     steps=   70 RMS= 0.72281E-02 Markov E=    -120.643925869540     t=      119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1902 E=    -119.832962343035     steps=  108 RMS= 0.68753E-02 Markov E=    -120.643925869540     t=      119.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1903 E=    -119.568259300608     steps=   81 RMS= 0.70715E-02 Markov E=    -120.643925869540     t=      119.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1904 E=    -119.565955928544     steps=  103 RMS= 0.52321E-02 Markov E=    -120.643925869540     t=      119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1905 E=    -119.406381932292     steps=   97 RMS= 0.54597E-02 Markov E=    -120.643925869540     t=      119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1906 E=    -118.732195158210     steps=  101 RMS= 0.58135E-02 Markov E=    -120.643925869540     t=      119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1907 E=    -119.624783466849     steps=  112 RMS= 0.73607E-02 Markov E=    -120.643925869540     t=      119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1908 E=    -119.242465639695     steps=   88 RMS= 0.76556E-02 Markov E=    -120.643925869540     t=      119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1909 E=    -118.680546088818     steps=   91 RMS= 0.46233E-02 Markov E=    -120.643925869540     t=      119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1910 E=    -119.597559038273     steps=  101 RMS= 0.75163E-02 Markov E=    -120.643925869540     t=      119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1911 E=    -119.387299591815     steps=  144 RMS= 0.71380E-02 Markov E=    -120.643925869540     t=      119.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1912 E=    -119.924991373936     steps=   81 RMS= 0.72864E-02 Markov E=    -120.643925869540     t=      120.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1913 E=    -120.707291940668     steps=   68 RMS= 0.74567E-02 Markov E=    -120.643925869540     t=      120.0
guidesymopt> initial guidesym value for identity orientation=    -20.10713793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61059716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43518801     iterations=     9 aa     -1.00234        -1.25412        -1.36102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51370560     iterations=     6 aa    -0.942962        0.300343         1.10983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25608303     iterations=     9 aa    -0.407536E-01     2.18803        -1.76203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05508381     iterations=    10 aa     -1.94202       -0.986903        0.467697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10396227     iterations=     9 aa     0.301753       -0.451212        0.379148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51370560     iterations=    14 aa    -0.737643        0.587311        0.439474    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89276077     iterations=    16 aa     0.740456         2.36762        -1.06728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14369664     iterations=    23 aa     -1.52815         1.80976       -0.707777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33342358     iterations=     8 aa      2.32496        -1.63506        -1.16540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12688245     iterations=     9 aa     -1.33945        0.187679       -0.981801E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51370560     iterations=    24 aa    -0.721434        -2.31198        -1.00349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07371158     iterations=     6 aa      1.09192       -0.917922        -1.21430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15884130     iterations=    11 aa     0.158716        -2.12569        0.197640E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61722006     iterations=    12 aa      1.78553        -2.00565         1.44573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15027781     iterations=     7 aa     -1.60968        0.760492       -0.948485    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02736228     iterations=    10 aa     0.713834        -1.93018         1.66918    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89276077     iterations=    12 aa     -2.37717       -0.702542E-02    0.861311    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97151786     iterations=     8 aa    -0.510258        -1.13108       -0.203755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12688245     iterations=     7 aa     0.841663        -1.89248        -1.45812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17665307     iterations=     9 aa     0.104079        -1.78249        0.832144    
guidesymopt> BEST orientation guidesym value     -20.89276077     for aa     -2.377174300       -0.7025420587E-02    0.8613111437     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7072919     RMS=    0.7456721052E-02
guidesymcheck> mean and sd:         0.4362879382        0.3099130935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4981830171        1.4981830171       -3.2464299379
guidesymcheck> mean and sd:         0.4337756540        0.2844553860 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1914 E=    -119.749624106840     steps=   85 RMS= 0.58939E-02 Markov E=    -120.707291940668     t=      120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1915 E=    -120.673060368695     steps=   65 RMS= 0.60451E-02 Markov E=    -120.707291940668     t=      120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1916 E=    -120.111378133305     steps=   98 RMS= 0.79120E-02 Markov E=    -120.707291940668     t=      120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1917 E=    -119.215946795398     steps=  120 RMS= 0.64735E-02 Markov E=    -120.707291940668     t=      120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1918 E=    -119.381349850436     steps=  108 RMS= 0.66234E-02 Markov E=    -120.707291940668     t=      120.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1919 E=    -120.538937700060     steps=   62 RMS= 0.47205E-02 Markov E=    -120.707291940668     t=      120.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1920 E=    -120.394281086637     steps=   68 RMS= 0.65738E-02 Markov E=    -120.707291940668     t=      120.4
guidesymopt> initial guidesym value for identity orientation=    -20.25547934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94590675    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00315933     iterations=    11 aa      1.02689        0.239721E-01     1.57021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24446196     iterations=    10 aa    -0.878672         1.99214        -1.08851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32011810     iterations=    12 aa     -1.27263        -1.31846         1.30853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47399571     iterations=     6 aa     0.575230        0.183778        -1.82084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27173106     iterations=     9 aa     0.498001        -1.00395        -2.87119    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00315933     iterations=     9 aa     0.500578       -0.770125       -0.309215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31726145     iterations=    12 aa    -0.751906         2.97001        0.709404E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08818293     iterations=     9 aa    -0.535189        -1.49803         1.29675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31726145     iterations=    22 aa    -0.859725E-01   -0.492913E-01    -1.51370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21301133     iterations=    18 aa     0.793913E-01    -2.49691        -1.29080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18703353     iterations=     8 aa     -2.96975        0.773253        0.722256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31726145     iterations=     7 aa    -0.100793       -0.319573E-01    -1.94042    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00315933     iterations=    11 aa     -1.18195       -0.881002        -2.98036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94590675     iterations=    14 aa     -1.11940         1.09209         2.64359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94590675     iterations=    24 aa     -1.10006        -1.76643        0.214604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74736581     iterations=    14 aa     0.621848         2.35829        -1.31516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47399571     iterations=     8 aa     0.559163        0.205522        -1.73761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32011810     iterations=     9 aa     -1.19660         1.31829        -1.12479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19229903     iterations=     9 aa      2.14441         1.29921        -2.14112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32011810     iterations=     8 aa     -1.42523        0.938536       -0.758151    
guidesymopt> BEST orientation guidesym value     -21.00315933     for aa     -1.181949012       -0.8810020664        -2.980359795     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3942811     RMS=    0.6573766904E-02
guidesymcheck> mean and sd:         0.4438513919        0.3162827328 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4291973469        0.3417911034 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0878299846        2.2714357725       -3.3287431251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1921 E=    -120.529389879626     steps=   62 RMS= 0.56839E-02 Markov E=    -120.394281086637     t=      120.5
guidesymopt> initial guidesym value for identity orientation=    -20.25711568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90676125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00583329     iterations=    25 aa     -2.36246        0.768867E-01    0.836158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90676125     iterations=    15 aa     -1.08107         1.11955         2.56293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90676125     iterations=     9 aa     0.543889        0.950358        0.358448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00583329     iterations=    17 aa      1.05851        0.138777         1.75722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64567084     iterations=    12 aa     -1.45557       -0.478643         1.84485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68580434     iterations=     9 aa      1.93231        -1.42210        -1.49079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21938510     iterations=    12 aa     0.424519       -0.490574        0.917015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90676125     iterations=    12 aa     -1.38226        -1.51840       -0.239662E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47369719     iterations=    18 aa      2.27086        0.949196E-01    0.761894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32498886     iterations=     9 aa    -0.194229         2.36379        -1.46967    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00583329     iterations=    13 aa     0.869826       -0.375170        0.775829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33849768     iterations=     8 aa    -0.193190E-01     1.41028       -0.243462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55784420     iterations=    11 aa     -2.76511       -0.529765       -0.671404    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00583329     iterations=    21 aa    -0.492392         2.22908       -0.570414    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46018098     iterations=    12 aa      2.98057         1.04039        0.428244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27206602     iterations=     7 aa    -0.965344         1.59019       -0.272022E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34993932     iterations=    15 aa      1.55213        0.733429         1.42451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32508208     iterations=    10 aa      1.26845       -0.653652        0.705191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90676125     iterations=    10 aa     -1.03940        -1.78042        0.236568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19456320     iterations=     8 aa     -2.09112       -0.742044        0.401709    
guidesymopt> BEST orientation guidesym value     -21.00583329     for aa     -2.362456287        0.7688665547E-01    0.8361582665     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5293899     RMS=    0.5683912288E-02
guidesymcheck> mean and sd:         0.4361347293        0.3372623218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9446481890        1.9446481890       -3.3014249681
guidesymcheck> mean and sd:         0.4449066709        0.3159480049 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1922 E=    -120.210118701231     steps=  126 RMS= 0.69715E-02 Markov E=    -120.529389879626     t=      120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1923 E=    -120.294257734266     steps=   88 RMS= 0.62676E-02 Markov E=    -120.529389879626     t=      120.6
guidesymopt> initial guidesym value for identity orientation=    -20.21989949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28894058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28894058     iterations=     7 aa     0.952042       -0.270753         1.08560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37273924     iterations=    23 aa    -0.479340        -1.96700         1.67850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28633757     iterations=     8 aa     0.527386         2.12721        0.544759E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28894058     iterations=    10 aa     -2.34849        -1.17219         1.28966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85709552     iterations=    12 aa     -1.52427        -1.71563       -0.169161E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38167277     iterations=     7 aa    -0.293943         2.08135        0.929319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26455994     iterations=     9 aa     -1.15207        0.946502       -0.337230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57964013     iterations=    11 aa     0.514299        -1.34948        0.157755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43688117     iterations=    18 aa      1.38846        -1.36597        0.777008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38167277     iterations=    11 aa     -1.01986       -0.630989       -0.746278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12811333     iterations=    14 aa     -1.98795        0.123734       -0.217263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36439731     iterations=    14 aa     0.550073         2.27306        -1.97246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36642169     iterations=    14 aa     0.478295        -2.07280        -1.75076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68261356     iterations=    13 aa     0.428702        0.482601       -0.266202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43688117     iterations=    11 aa     -1.98291        -1.13108        -1.60894    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55079661     iterations=    13 aa    -0.133299        0.781697        0.887529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51023024     iterations=     8 aa     0.582105E-01     1.03570        -1.13682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32090918     iterations=    24 aa    -0.396857       -0.555767       -0.839784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62958041     iterations=    10 aa      1.79924        0.937086       -0.269888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19049632     iterations=     8 aa    -0.827169         1.93501         1.76638    
guidesymopt> BEST orientation guidesym value     -21.28894058     for aa     -2.348488797        -1.172185193         1.289656479     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2942577     RMS=    0.6267583578E-02
guidesymcheck> mean and sd:         0.4344126505        0.3694476283 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3987919432        0.3163160162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4302655219        2.0258559519       -2.9408194357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1924 E=    -120.288577719415     steps=   55 RMS= 0.68794E-02 Markov E=    -120.294257734266     t=      120.7
guidesymopt> initial guidesym value for identity orientation=    -20.21684591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32363285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63734184     iterations=    11 aa     0.368214E-01    -1.27914         1.58837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87426155     iterations=    14 aa    -0.451974        0.931154         2.17920    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87426155     iterations=    13 aa     0.121720        0.861883         1.08843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63734184     iterations=     8 aa      2.14006       -0.799837        -1.25662    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32363285     iterations=    12 aa     -1.35178         1.74648       -0.562354E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72019531     iterations=    12 aa     0.660196        0.239629        -1.19246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44816572     iterations=     8 aa    -0.726832         1.06816        0.649248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72019531     iterations=    11 aa     0.756664        0.406468E-01    -1.75419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20590680     iterations=    11 aa     -2.68099         1.50082        0.743144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20505531     iterations=    12 aa      2.02651       -0.392104E-03   -0.386021    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32363285     iterations=    16 aa     0.635265       -0.684521        0.719948E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56359197     iterations=    10 aa      1.49665       -0.654260         1.43093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17275075     iterations=    15 aa     0.520079         1.68440        0.832944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44816572     iterations=     7 aa    -0.259972        -1.88818       -0.488345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87426155     iterations=    13 aa     -2.29829         1.59764        -1.21702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56359197     iterations=     8 aa     -1.16016         1.29035        0.700317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63734184     iterations=    13 aa     -1.15022       -0.226382       -0.892530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39289278     iterations=    13 aa      1.25589       -0.598838       -0.230601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56211739     iterations=     9 aa      2.12431       -0.413190        0.105956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93021948     iterations=     7 aa    -0.695640        0.624787        -1.53447    
guidesymopt> BEST orientation guidesym value     -21.32363285     for aa     0.6352646782       -0.6845207477        0.7199483175E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2885777     RMS=    0.6879360658E-02
guidesymcheck> mean and sd:         0.4004069283        0.3213708615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5058850584        1.5058850584       -2.9568596422
guidesymcheck> mean and sd:         0.4246895265        0.3525292657 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1925 E=    -119.116710734833     steps=  138 RMS= 0.58363E-02 Markov E=    -120.288577719415     t=      120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1926 E=    -119.780902168326     steps=   86 RMS= 0.70732E-02 Markov E=    -120.288577719415     t=      120.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1927 E=    -120.288419045453     steps=   53 RMS= 0.77749E-02 Markov E=    -120.288577719415     t=      120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1928 E=    -120.218722144814     steps=  109 RMS= 0.68331E-02 Markov E=    -120.288419045453     t=      120.9
guidesymopt> initial guidesym value for identity orientation=    -20.21960636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32966292    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53714260     iterations=     8 aa     -1.00956        0.181576E-01    0.507907    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49800765     iterations=    15 aa     0.213654        -3.20459       -0.146191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44839123     iterations=     8 aa    -0.892163E-01     1.57212        0.786684    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68040586     iterations=    16 aa     -2.17745       -0.921695       -0.469221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49800765     iterations=    18 aa      2.42775         1.80512       -0.188681E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70739544     iterations=     9 aa     0.318438         2.10553        0.832856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52781025     iterations=    16 aa    -0.532151        0.582297         1.94839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42789606     iterations=    10 aa    -0.595112        -1.57432       -0.800416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57854979     iterations=     7 aa     0.149927        -1.28385         1.20412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41774141     iterations=    23 aa     -1.20223        0.617269         1.48067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18240663     iterations=    14 aa     -1.08309         2.94489        0.881882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45914610     iterations=    10 aa    -0.579542       -0.487000       -0.647417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49800765     iterations=     7 aa    -0.110939       -0.445005E-01   -0.728467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57854979     iterations=     8 aa      2.14945        -1.50362        -1.79743    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70739544     iterations=    12 aa      1.45963         1.40004        0.231323E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34744023     iterations=    12 aa      1.12907        0.675394       -0.205974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41774141     iterations=    11 aa     -1.78350        -1.38867        -1.42301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70272928     iterations=    10 aa    -0.191183         2.07556        -1.67282    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94854912     iterations=    15 aa     0.930483       -0.263953         1.10526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44839123     iterations=     9 aa     -1.74504       -0.443714        -1.32431    
guidesymopt> BEST orientation guidesym value     -20.94854912     for aa     0.9304834917       -0.2639528937         1.105263012     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2187221     RMS=    0.6833069406E-02
guidesymcheck> mean and sd:         0.4164567127        0.3159596314 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4411127664        0.3443076544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1929 E=    -120.165561387644     steps=   65 RMS= 0.73534E-02 Markov E=    -120.218722144814     t=      121.0
guidesymopt> initial guidesym value for identity orientation=    -20.34825179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59522921    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62871633     iterations=     9 aa      2.06775        0.922431        0.815768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56835057     iterations=    20 aa     -2.29167       -0.414282         2.41648    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80955557     iterations=    14 aa      2.77463        -1.33318         1.30529    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07547876     iterations=    14 aa     0.971708       -0.175092         1.27655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77866397     iterations=     6 aa    -0.409751        -1.91420        -2.30559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74093711     iterations=    13 aa    -0.713560        0.643672        0.467605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62871633     iterations=     9 aa    -0.919202       -0.694417         1.71794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80955557     iterations=    15 aa     -1.95161        -1.27978       -0.290841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51382439     iterations=     8 aa    -0.451070        -2.66046        0.464996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58431663     iterations=     9 aa     0.249319        0.578579       -0.230297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76208278     iterations=     7 aa     -1.13370        0.432046        -1.46616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56835057     iterations=     8 aa      2.03414       -0.404023         1.92617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62871633     iterations=     8 aa    -0.409404         1.05846        -1.62977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77866397     iterations=    12 aa      1.05920         1.37678         1.91443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46462863     iterations=    13 aa     -2.42980       -0.676802        -1.77736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50771574     iterations=    11 aa     0.373343        0.832952         2.85534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24672992     iterations=    11 aa    -0.464942        0.413117        -1.66678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29555447     iterations=    11 aa      1.60973        -1.66209        -2.06492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58431663     iterations=    11 aa     0.492883        0.440355        -1.06947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58431663     iterations=     9 aa    -0.479760        0.564809         1.90839    
guidesymopt> BEST orientation guidesym value     -21.07547876     for aa     0.9717079276       -0.1750917564         1.276546142     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1655614     RMS=    0.7353446429E-02
guidesymcheck> mean and sd:         0.4103161331        0.3079898964 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320149274        0.3419156144 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1930 E=    -119.464117160430     steps=  107 RMS= 0.51571E-02 Markov E=    -120.165561387644     t=      121.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1931 E=    -120.172906063413     steps=  119 RMS= 0.67781E-02 Markov E=    -120.165561387644     t=      121.2
guidesymopt> initial guidesym value for identity orientation=    -20.42754111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64497934    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74297649     iterations=    10 aa     0.796763       -0.229480        -2.15863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63528490     iterations=    41 aa    -0.995223        -2.33385        -1.36289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56894699     iterations=    23 aa    -0.858895         3.12420        -1.45401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56894699     iterations=    21 aa     0.868556        0.380239       -0.602210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67510643     iterations=     6 aa      2.20428       -0.401027        -1.11243    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74297649     iterations=    10 aa     0.699598        0.148625        -1.23016    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07972170     iterations=    11 aa     -1.46636         1.61898        0.114621E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23636100     iterations=     8 aa     -2.51064        0.520643         1.15152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67510643     iterations=    10 aa      2.13260        0.165794       -0.825405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56894699     iterations=    25 aa      1.04372       -0.641031        -2.33770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16597766     iterations=     6 aa     0.686853       -0.344269         2.20976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21275451     iterations=     8 aa    -0.511831         1.40978        -1.33284    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07972170     iterations=    15 aa     0.412888       -0.877313       -0.527150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13875120     iterations=     9 aa     -1.51144        -1.46561        -1.20242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47533596     iterations=     7 aa     0.262970        -1.60615        -1.54558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18549064     iterations=     7 aa     -1.52968       -0.635752        0.793531    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07972170     iterations=    11 aa     -1.99701        0.968214        0.441542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44445756     iterations=    17 aa    -0.236673         1.95049        0.688693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32196659     iterations=     6 aa    -0.679610         1.57125       -0.640311E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07972170     iterations=    22 aa    -0.873806         2.02693       -0.359013    
guidesymopt> BEST orientation guidesym value     -21.07972170     for aa     -1.466360563         1.618976575        0.1146208379E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1729061     RMS=    0.6778092456E-02
guidesymcheck> mean and sd:         0.4016146819        0.3000649513 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4297431288        0.3727383579 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9374521398        2.9740851776       -3.2025792818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1932 E=    -119.560224735334     steps=  105 RMS= 0.54204E-02 Markov E=    -120.172906063413     t=      121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1933 E=    -118.901784694981     steps=   78 RMS= 0.63710E-02 Markov E=    -120.172906063413     t=      121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1934 E=    -119.649326199161     steps=  147 RMS= 0.57044E-02 Markov E=    -120.172906063413     t=      121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1935 E=    -118.785851352869     steps=   87 RMS= 0.65873E-02 Markov E=    -120.172906063413     t=      121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1936 E=    -119.258659469066     steps=  102 RMS= 0.76306E-02 Markov E=    -120.172906063413     t=      121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1937 E=    -119.282072554131     steps=   80 RMS= 0.75607E-02 Markov E=    -120.172906063413     t=      121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1938 E=    -119.922443813048     steps=   72 RMS= 0.68608E-02 Markov E=    -120.172906063413     t=      121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1939 E=    -120.237562228211     steps=   93 RMS= 0.66944E-02 Markov E=    -120.172906063413     t=      121.7
guidesymopt> initial guidesym value for identity orientation=    -20.37419649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59155397    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65345208     iterations=     8 aa     0.630627        0.326138       -0.611658    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55914520     iterations=    15 aa    -0.745986         1.21809         2.41179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30255072     iterations=     7 aa      1.57289       -0.120879        0.225662E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21304885     iterations=    10 aa    -0.594393         1.26789        -1.19143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11964576     iterations=     9 aa     0.620339        0.188464         1.18933    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73638281     iterations=    10 aa    -0.802875       -0.722372       -0.662253E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99013259     iterations=    13 aa    -0.378507        -1.13300        -1.98117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38503311     iterations=    18 aa    -0.986978       -0.671464        0.343968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42673352     iterations=     8 aa      1.17187         1.48612       -0.352375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16213051     iterations=     8 aa     0.431346        -1.29403        -1.86319    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65345208     iterations=    19 aa     0.155378        0.718525         1.07496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69874135     iterations=     9 aa    -0.972408        0.339417        0.748328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25345412     iterations=    16 aa     0.791157       -0.975223         1.56979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26902918     iterations=     8 aa     0.645160        -1.40348        0.344455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73638281     iterations=    14 aa      1.42498         1.49146        0.887620E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23992158     iterations=     7 aa    -0.134750         1.60848        0.957144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16213051     iterations=     9 aa      1.01962       -0.550968       -0.560909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55801651     iterations=     7 aa      2.31245       -0.611333        0.797125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55801651     iterations=    12 aa    -0.389025        0.797230       -0.149052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73638281     iterations=    10 aa     -1.22206        0.449878        -1.92521    
guidesymopt> BEST orientation guidesym value     -20.99013259     for aa    -0.3785071306        -1.133001427        -1.981170454     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2375622     RMS=    0.6694355288E-02
guidesymcheck> mean and sd:         0.4189770058        0.3268579219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6926497118        1.6926497118       -3.6740084030
guidesymcheck> mean and sd:         0.3943787577        0.2506833046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.2180816751        1.3277802686       -3.4832667877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1940 E=    -119.637306121988     steps=  148 RMS= 0.79491E-02 Markov E=    -120.237562228211     t=      121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1941 E=    -119.497317328934     steps=   94 RMS= 0.74426E-02 Markov E=    -120.237562228211     t=      121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1942 E=    -119.205538378729     steps=  136 RMS= 0.74242E-02 Markov E=    -120.237562228211     t=      121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1943 E=    -118.986262228167     steps=   96 RMS= 0.62257E-02 Markov E=    -120.237562228211     t=      122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1944 E=    -118.581643638459     steps=   73 RMS= 0.72674E-02 Markov E=    -120.237562228211     t=      122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1945 E=    -120.015025588621     steps=   69 RMS= 0.74000E-02 Markov E=    -120.237562228211     t=      122.1
guidesymopt> initial guidesym value for identity orientation=    -20.40579021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87194375    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93505612     iterations=    10 aa     0.945452       -0.316622        0.890915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17212580     iterations=     9 aa     -1.95981        -1.92431       -0.362263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67174555     iterations=    16 aa     0.238262        0.989223        -1.95464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52486834     iterations=     9 aa     -1.03994       -0.202547         2.34553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33292936     iterations=     9 aa     0.524802        -2.32301        -1.70833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22335802     iterations=     6 aa     -1.04088         2.01522        -1.08359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13520942     iterations=     9 aa     0.111241         2.42209        0.104946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48814389     iterations=    15 aa     0.645502         1.87456       -0.168111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17212580     iterations=     7 aa     -3.00470        0.631396       -0.708445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48814389     iterations=    20 aa      2.27427        0.454173        -1.40425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17212580     iterations=     8 aa     0.472953        0.229335        -1.82988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51947665     iterations=    11 aa     -2.14551         2.27425        0.138547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41580932     iterations=     7 aa    -0.982975         1.46129       -0.638565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87194375     iterations=    17 aa      1.02157         1.90383        0.201912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87194375     iterations=    16 aa      1.41781         1.62198       -0.596125E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63641412     iterations=    17 aa     0.569229        0.834916        -2.69263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13969649     iterations=     9 aa      2.17917         1.57555       -0.685037    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87194375     iterations=    15 aa    -0.375027       -0.927288        0.517995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41580932     iterations=     9 aa    -0.341721         1.85502        -1.21542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67174555     iterations=     9 aa      2.26741         1.45433         1.18121    
guidesymopt> BEST orientation guidesym value     -20.93505612     for aa     0.9454522016       -0.3166215095        0.8909154202     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0150256     RMS=    0.7400036185E-02
guidesymcheck> mean and sd:         0.4552990081        0.3868258366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7016617385        1.7016617385       -3.5718720770
guidesymcheck> mean and sd:         0.4474125008        0.3499034703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1946 E=    -118.888917299611     steps=   92 RMS= 0.73194E-02 Markov E=    -120.015025588621     t=      122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1947 E=    -119.051933939194     steps=  107 RMS= 0.65099E-02 Markov E=    -120.015025588621     t=      122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1948 E=    -118.372883890946     steps=   98 RMS= 0.77670E-02 Markov E=    -120.015025588621     t=      122.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1949 E=    -119.735504489234     steps=  107 RMS= 0.77708E-02 Markov E=    -120.015025588621     t=      122.3
guidesymopt> initial guidesym value for identity orientation=    -20.08731902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17423371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85671011     iterations=    13 aa     -2.36844       -0.787890         1.17169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38420348     iterations=     7 aa    -0.552728         1.12159        0.130447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57748312     iterations=    11 aa      2.39684        0.296594        0.908207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57748312     iterations=    30 aa    -0.937188        -1.02825         2.86149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25759551     iterations=    14 aa     -2.40359       -0.494819        -1.85698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44132805     iterations=    11 aa     -1.87855       -0.795252       -0.371779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32689181     iterations=    16 aa     0.785799       -0.269227        -1.41826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57748312     iterations=    13 aa      2.37137        0.232717E-01    0.803499    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17423371     iterations=     9 aa     -1.19984         2.22144         1.30422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45084473     iterations=    15 aa     0.939847        -1.20111       -0.694345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45084473     iterations=    10 aa    -0.502842         1.73796        -1.20771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57748312     iterations=    10 aa     0.450539        -2.27735       -0.650175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11808300     iterations=     8 aa    -0.515862        0.216375         2.14326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19759524     iterations=    11 aa      1.67822        0.161671E-01    0.316380E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31314768     iterations=    10 aa    -0.178760       -0.704051        0.153718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29249169     iterations=    12 aa     -1.17357         1.82683        0.352692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39537797     iterations=    14 aa     -1.37665        -1.14411        -1.67922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32689181     iterations=    14 aa     0.555947        0.537684        0.666815    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17423371     iterations=    11 aa      2.24236        0.262757       -0.787755    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17423371     iterations=    12 aa    -0.848266       -0.540128       -0.450701    
guidesymopt> BEST orientation guidesym value     -21.17423371     for aa      2.242357564        0.2627566450       -0.7877545904     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7355045     RMS=    0.7770847637E-02
guidesymcheck> mean and sd:         0.3938657970        0.2992458493 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3845529500        0.2780014406 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1950 E=    -120.090860144816     steps=  131 RMS= 0.77786E-02 Markov E=    -119.735504489234     t=      122.4
guidesymopt> initial guidesym value for identity orientation=    -20.02663994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52098007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50769130     iterations=    11 aa     -1.83158        0.128073         2.10200    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56376705     iterations=    14 aa      1.27771        -2.25114         1.23232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15766384     iterations=    16 aa     -2.40033         1.94640        0.784779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18782258     iterations=     9 aa     0.697522         2.18603       -0.639990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12180782     iterations=     8 aa     -1.02471       -0.792521        -1.28120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26357009     iterations=     9 aa      2.05361       -0.859926        0.660445    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56376705     iterations=    10 aa     0.899852        0.335603       -0.870468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25227833     iterations=    10 aa     0.943517        -2.06895        0.828869    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04145305     iterations=    19 aa      2.05147        0.815636       -0.684344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74918846     iterations=    10 aa     0.384687       -0.966518       -0.700692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74918846     iterations=    12 aa    -0.844541        -1.12296        -2.48875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15994284     iterations=    12 aa     0.103216        -1.41791       -0.279196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15994284     iterations=    13 aa      1.66485       -0.349767         1.79078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56376705     iterations=    11 aa     0.308739        0.901344        0.765321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09864855     iterations=    19 aa     0.517874        0.255862        -1.42669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74918846     iterations=     9 aa     0.336264E-01    -1.10555        -1.32845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14740929     iterations=    12 aa     0.258356        -1.48432         1.17799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26504820     iterations=     8 aa    -0.860230        -2.44387         1.47945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48293680     iterations=    15 aa      1.21423        -1.90744       -0.357020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12075276     iterations=     6 aa     -2.40174       -0.863717       -0.101429    
guidesymopt> BEST orientation guidesym value     -21.04145305     for aa      2.051467896        0.8156364304       -0.6843441146     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0908601     RMS=    0.7778590413E-02
guidesymcheck> mean and sd:         0.4037911394        0.3011004674 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3890933897        0.2911952124 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4096759171        2.4038356762       -3.1171960144
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1951 E=    -118.562412649523     steps=  101 RMS= 0.73756E-02 Markov E=    -120.090860144816     t=      122.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1952 E=    -119.824484735667     steps=  174 RMS= 0.61913E-02 Markov E=    -120.090860144816     t=      122.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1953 E=    -120.045371490869     steps=  145 RMS= 0.76839E-02 Markov E=    -120.090860144816     t=      122.7
guidesymopt> initial guidesym value for identity orientation=    -20.12452273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63381225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61507219     iterations=     8 aa     0.271791       -0.898228E-01     2.94275    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89721284     iterations=    14 aa      1.84826         1.13339       -0.466771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24777030     iterations=    12 aa      1.52809       -0.742359       -0.467070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35387621     iterations=     9 aa      1.30132         1.86060        0.490081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06523656     iterations=    10 aa     0.831106       -0.169596       -0.392826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03906598     iterations=    11 aa    -0.473819        -1.40959        0.399561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17273435     iterations=    18 aa    -0.528481         1.11197        0.272583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11721714     iterations=    12 aa      2.06098         1.83402       -0.970501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57917066     iterations=    11 aa     0.822886       -0.548108        0.485221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57917066     iterations=    10 aa     -2.22491        -1.47081         1.40632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24928493     iterations=    17 aa     0.105933         2.60225        -1.47996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27886119     iterations=     8 aa     0.831646        -2.59974       -0.479803    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02526822     iterations=    11 aa      1.92382         2.81280        0.299200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68914332     iterations=    15 aa     -1.03831       -0.427883         2.02216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40789230     iterations=     9 aa     0.838074        -2.10081        0.814115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24928493     iterations=     8 aa     0.597225         1.23788         2.31105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21166528     iterations=     8 aa     0.169981         2.36387        -1.29187    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89721284     iterations=    15 aa    -0.852719       -0.577771       -0.646797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40789230     iterations=     9 aa     0.507588        -2.15782        0.654308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13435809     iterations=     6 aa      1.69811         1.21363       -0.916352    
guidesymopt> BEST orientation guidesym value     -20.89721284     for aa      1.848260451         1.133390432       -0.4667707866     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0453715     RMS=    0.7683943137E-02
guidesymcheck> mean and sd:         0.4296083989        0.3319525321 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4603116939        1.4603116939       -2.5052269547
guidesymcheck> mean and sd:         0.4009683787        0.2862947087 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3487679495        2.3034316798       -3.2306540633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1954 E=    -119.510613843527     steps=  155 RMS= 0.73660E-02 Markov E=    -120.045371490869     t=      122.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1955 E=    -120.026416224434     steps=  100 RMS= 0.73266E-02 Markov E=    -120.045371490869     t=      122.9
guidesymopt> initial guidesym value for identity orientation=    -20.05464902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61521703    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04123511     iterations=    17 aa      1.72419        0.130279        -1.33405    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31818804     iterations=     9 aa    -0.841462E-01   -0.252897        0.975100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24904476     iterations=    28 aa    -0.468694       -0.931303        -1.41027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23616376     iterations=     7 aa     -1.01423         1.48426        -1.31668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11582189     iterations=    10 aa      1.04348        -2.85524        0.214749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28160529     iterations=    13 aa    -0.596517        0.999757         1.69930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53746036     iterations=     7 aa      1.55333         1.47277       -0.249704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34161449     iterations=     9 aa    -0.345705       -0.156693E-01    -2.56039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24791592     iterations=    10 aa      1.00036         1.04543         2.35746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18391281     iterations=     8 aa    -0.630902       -0.649568        0.552948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34161449     iterations=    10 aa     -1.37527         2.59558        0.252443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26987375     iterations=     9 aa    -0.925589E-01     1.97764        0.325046    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62012126     iterations=    16 aa      1.81750       -0.338297E-01     2.06404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24904476     iterations=     6 aa     -1.80361         1.39083        0.672057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53697015     iterations=    16 aa    -0.771307        0.717750         2.65053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35212183     iterations=    11 aa     0.140885         1.83423        -1.69329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19473893     iterations=    10 aa      2.07018         1.02254       -0.111815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11582189     iterations=    12 aa     0.207897       -0.404096E-01    -2.25604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30993191     iterations=     9 aa      1.25324        -1.87594       -0.548733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23616376     iterations=     9 aa      1.25701         1.09864         1.27238    
guidesymopt> BEST orientation guidesym value     -20.62012126     for aa      1.817503740       -0.3382969849E-01     2.064040065     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0264162     RMS=    0.7326617087E-02
guidesymcheck> mean and sd:         0.5214910911        0.4790010662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.7706418857        2.7706418857       -3.7192182774
guidesymcheck> mean and sd:         0.5537097409        0.5036127754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.2799154068        3.0531626146       -3.5245101623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1956 E=    -119.179011824867     steps=   78 RMS= 0.78693E-02 Markov E=    -120.026416224434     t=      123.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1957 E=    -120.437822635581     steps=  102 RMS= 0.66786E-02 Markov E=    -120.026416224434     t=      123.0
guidesymopt> initial guidesym value for identity orientation=    -19.76273678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56535647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18978286     iterations=    16 aa     -1.10607       -0.166809        -1.49832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56535647     iterations=    15 aa     -2.14981        -1.57061         1.35709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44500231     iterations=    13 aa      2.28080        -1.79310         1.08939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02207251     iterations=    11 aa     0.957440       -0.142330         2.01728    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56535647     iterations=    12 aa      1.09841        0.372855         1.99934    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02207251     iterations=    13 aa     -1.92407         1.45726        0.555484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07916541     iterations=     9 aa     0.941011        -1.47112         1.06691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02207251     iterations=    10 aa    -0.811947         2.19694        0.746461E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56535647     iterations=     7 aa      1.07502        0.125198         1.62463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18978286     iterations=    10 aa     -1.37893         2.05615         1.25971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29707293     iterations=    23 aa     -1.12425        -1.19495        -1.69481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19997470     iterations=     9 aa    -0.954459       -0.483074         2.03755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16755798     iterations=    10 aa    -0.806640         1.69427        -1.50905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02207251     iterations=    13 aa    -0.508434       -0.768181        -1.74947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02322563     iterations=    12 aa      1.77459         1.70555        -1.85234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10770240     iterations=    20 aa      1.98725        0.396590        0.986100    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56535647     iterations=    14 aa     -2.30280        0.122340        0.785426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11936013     iterations=    11 aa    -0.292266        0.203239        -2.63597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02207251     iterations=    13 aa    -0.862970       -0.615944        -2.41646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44500231     iterations=    16 aa     -1.93439        -1.48972       -0.279098    
guidesymopt> BEST orientation guidesym value     -20.56535647     for aa      1.075019920        0.1251980108         1.624632178     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4378226     RMS=    0.6678623532E-02
guidesymcheck> mean and sd:         0.4865230866        0.4040224619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7284386557        1.7284386557       -3.8240191098
guidesymcheck> mean and sd:         0.4400647586        0.3132444563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3913507632        1.4757020236       -3.0423796892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1958 E=    -119.993624188329     steps=   81 RMS= 0.58892E-02 Markov E=    -120.437822635581     t=      123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1959 E=    -120.000391809308     steps=   70 RMS= 0.65760E-02 Markov E=    -120.437822635581     t=      123.1
guidesymopt> initial guidesym value for identity orientation=    -20.00937943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02878534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34871976     iterations=    15 aa      2.25211       -0.358075        0.515317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05134824     iterations=     7 aa     -1.02167        -1.10930         2.07230    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61744327     iterations=    19 aa    -0.949166         1.97533       -0.393639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10075387     iterations=     8 aa      1.12691        0.365357       -0.934643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33459094     iterations=    11 aa      2.82014        0.542348        -1.50664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18132075     iterations=    12 aa     -2.07703        -1.09503         1.65601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31562550     iterations=     8 aa      1.09007       -0.442668        0.382762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16097467     iterations=     9 aa     -1.24858        0.798979         1.31961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34871976     iterations=    10 aa     0.365124         1.12130        -2.27969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15437558     iterations=    11 aa     -1.54767        -1.56583       -0.373031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15437558     iterations=    14 aa      1.17368        -2.08604         1.02825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27704106     iterations=    16 aa      1.49657       -0.150742        0.718466E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32924871     iterations=    16 aa      1.02019         1.99395        0.237820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32924871     iterations=     9 aa     0.354112        -1.02173         1.88301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25227634     iterations=    20 aa    -0.431100        -2.46856        0.361160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25227634     iterations=    12 aa     0.846961       -0.275110        -2.44847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17821805     iterations=    12 aa     -2.18947       -0.108316         1.73017    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61744327     iterations=     9 aa     -1.74680         1.28615        0.164811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34871976     iterations=     8 aa      2.27646        0.988027         1.05386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27704106     iterations=     9 aa     -1.58441        0.426957       -0.180877    
guidesymopt> BEST orientation guidesym value     -20.61744327     for aa     -1.746799712         1.286152268        0.1648113820     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0003918     RMS=    0.6576030159E-02
guidesymcheck> mean and sd:         0.4279846815        0.3118240408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5605589135        1.5605589135       -3.4553181504
guidesymcheck> mean and sd:         0.4613724533        0.3991955627 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.9542426235        2.3983834603       -3.4031296972
      27        1.9946718375        2.7452408338       -3.5036765142
guidesymcheck> suggest replacing atom       27 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1960 E=     -119.4651555816 steps=   64 RMS= 0.74522E-02                               t=      123.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1961 E=     -119.2416655313 steps=   72 RMS= 0.75353E-02                               t=      123.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1962 E=    -119.230462796893     steps=   70 RMS= 0.77794E-02 Markov E=    -120.000391809308     t=      123.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1963 E=    -120.207044393481     steps=  137 RMS= 0.63000E-02 Markov E=    -120.000391809308     t=      123.4
guidesymopt> initial guidesym value for identity orientation=    -20.32169075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37198715    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37178556     iterations=     9 aa      1.28498       -0.248521        -1.77565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26178536     iterations=    18 aa     -1.71712       -0.736237        -2.43163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25274972     iterations=    14 aa     0.929761       -0.526456        -2.13372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17279948     iterations=    21 aa      2.54020       -0.714779       -0.107331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36370740     iterations=    18 aa    -0.387558         1.69986        -2.28805    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43703453     iterations=     6 aa     -2.33392        0.649954         1.01765    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47412137     iterations=     9 aa     -2.71119        0.584943       -0.924015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28607682     iterations=    10 aa    -0.343361        -1.42300         1.57316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31991708     iterations=    12 aa    -0.999276        0.455370        0.919156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07662000     iterations=    14 aa     -1.55602       -0.685864         1.59447    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47400282     iterations=     7 aa     -1.45004         2.21775         1.19344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25274972     iterations=    10 aa     -2.38629        0.569889       -0.860102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26178536     iterations=     8 aa     -1.67785       -0.769547        -2.39890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18806693     iterations=     8 aa     -1.02883        0.126313        -2.75228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18806693     iterations=    11 aa    -0.467451E-01   -0.718192        0.314342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01807387     iterations=    10 aa     -2.21675         1.34594        0.435884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33680269     iterations=    12 aa     -1.43895        -1.01350         1.17914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18806693     iterations=    10 aa      2.86046       -0.461625        -1.08238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44078476     iterations=    11 aa     0.816583E-01    0.216028       -0.952374    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47400282     iterations=    11 aa    -0.484620         2.40376        0.907562    
guidesymopt> BEST orientation guidesym value     -20.47412137     for aa     -2.711188116        0.5849429062       -0.9240149773     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2070444     RMS=    0.6300018184E-02
guidesymcheck> mean and sd:         0.5438975276        0.4772986023 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        2.0180730897        2.0180730897       -3.4385616871
      11        2.1350271153        2.1350271153       -3.5841762695
guidesymcheck> suggest replacing atom       11 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1964 E=     -118.8306053439 steps=  119 RMS= 0.60224E-02                               t=      123.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1965 E=     -119.8643349498 steps=   88 RMS= 0.78788E-02                               t=      123.5
guidesymcheck> mean and sd:         0.5445693472        0.5205341025 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.3665966352        2.4997346399       -3.4430566966
      54        2.8257100361        4.8437831258       -2.7871910491
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1966 E=     -118.7934460274 steps=   65 RMS= 0.74888E-02                               t=      123.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       1967 E=     -119.0696637833 steps=   68 RMS= 0.60075E-02                               t=      123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1968 E=    -119.829634425205     steps=  101 RMS= 0.79439E-02 Markov E=    -120.207044393481     t=      123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1969 E=    -119.610309052490     steps=   66 RMS= 0.69025E-02 Markov E=    -120.207044393481     t=      123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1970 E=    -120.208610119695     steps=   74 RMS= 0.73089E-02 Markov E=    -120.207044393481     t=      123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1971 E=    -119.419807482125     steps=  149 RMS= 0.62586E-02 Markov E=    -120.208610119695     t=      123.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1972 E=    -120.206335883946     steps=   64 RMS= 0.79672E-02 Markov E=    -120.208610119695     t=      123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1973 E=    -119.829198837350     steps=  113 RMS= 0.79979E-02 Markov E=    -120.206335883946     t=      123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1974 E=    -119.449019805802     steps=  127 RMS= 0.66889E-02 Markov E=    -120.206335883946     t=      124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1975 E=    -119.227863823130     steps=   98 RMS= 0.61251E-02 Markov E=    -120.206335883946     t=      124.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1976 E=    -118.987126663279     steps=  129 RMS= 0.78481E-02 Markov E=    -120.206335883946     t=      124.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1977 E=    -118.727856707677     steps=  172 RMS= 0.78485E-02 Markov E=    -120.206335883946     t=      124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1978 E=    -120.211164938754     steps=   94 RMS= 0.67666E-02 Markov E=    -120.206335883946     t=      124.3
guidesymopt> initial guidesym value for identity orientation=    -20.32040369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46762584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46762584     iterations=     9 aa     -3.14036        0.507048       -0.363617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41120372     iterations=    14 aa     0.134359         1.23825        -1.86295    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48927225     iterations=    14 aa    -0.993105       -0.771241E-01    -1.48492    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87436523     iterations=    12 aa     -2.12859        0.547511        0.571508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37738578     iterations=    24 aa     -1.24343        -1.67157       -0.355848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46762584     iterations=    20 aa      2.96144       -0.710779        0.340184    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87436523     iterations=    10 aa     0.914746       -0.438242        0.550355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41841854     iterations=    12 aa     0.316847         1.08033        0.884977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48927225     iterations=     9 aa      2.44710       -0.211044       -0.973870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25654094     iterations=     9 aa      2.07115         1.78600       -0.900512E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38345775     iterations=    11 aa      1.70961         1.37250        -1.63302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30560868     iterations=    12 aa     -1.15082        -1.20914        -1.01055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41841854     iterations=    18 aa      1.19908       -0.144552E-01    -1.43375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44090884     iterations=     8 aa      2.35519        0.377042         1.20804    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87436523     iterations=    15 aa      1.13053        0.601519         2.21422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45613147     iterations=     5 aa    -0.769097        0.446175        0.125077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48927225     iterations=    12 aa     0.646026       -0.980559         2.32886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38345775     iterations=    25 aa     0.901588        -1.02273        0.640545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30560868     iterations=     7 aa      1.49301        -1.07073         1.59373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45613147     iterations=     9 aa    -0.681147        0.573013       -0.199156    
guidesymopt> BEST orientation guidesym value     -20.87436523     for aa     0.9147459588       -0.4382415608        0.5503550648     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2111649     RMS=    0.6766596019E-02
guidesymcheck> mean and sd:         0.4372137231        0.3620437097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0738569727        2.0738569727       -3.3784559951
guidesymcheck> mean and sd:         0.4117687363        0.2932724271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1979 E=    -118.751666178259     steps=   88 RMS= 0.57971E-02 Markov E=    -120.211164938754     t=      124.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1980 E=    -120.258128299968     steps=   80 RMS= 0.77709E-02 Markov E=    -120.211164938754     t=      124.5
guidesymopt> initial guidesym value for identity orientation=    -20.35893621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45269894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26444980     iterations=    16 aa     0.392530       -0.422249         2.80407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23252539     iterations=    11 aa     -2.43895        0.752308       -0.918053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10711673     iterations=     7 aa      1.50363        -1.29022         1.93955    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47912962     iterations=    20 aa      1.51825         2.51035         1.27343    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69393808     iterations=    12 aa     0.987972         1.15749         2.81619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51786532     iterations=    12 aa      2.34327        -1.11900         1.60040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33581237     iterations=     8 aa      1.23368        0.140494         2.38711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51786532     iterations=    14 aa     0.877742        -1.99052        0.940731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41597061     iterations=    16 aa     0.200415         1.05435        0.860985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45269894     iterations=    11 aa     0.523073E-02    0.963761E-01     1.73994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47934503     iterations=    18 aa     -2.10592       -0.243499         1.20190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11683086     iterations=     9 aa    -0.411942       -0.370972         1.58490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47912962     iterations=    13 aa    -0.898385       -0.308772         1.77062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20855741     iterations=    20 aa     -1.55296       -0.308092E-01    0.829019E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20855741     iterations=    10 aa     0.380570E-01    -2.25179         2.29048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26444980     iterations=     6 aa    -0.769363         2.76520        0.475471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01509006     iterations=     6 aa     0.264535        -1.31442        -2.57483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51786532     iterations=    10 aa    -0.126301         1.13904        0.837503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45269894     iterations=     9 aa     -3.06437       -0.187005       -0.719198E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19374764     iterations=    14 aa      2.12419         1.38630       -0.700603    
guidesymopt> BEST orientation guidesym value     -20.69393808     for aa     0.9879724217         1.157489931         2.816185574     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2581283     RMS=    0.7770857178E-02
guidesymcheck> mean and sd:         0.4926955976        0.4119733043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.3476426880        2.3476426880       -3.3287462564
guidesymcheck> mean and sd:         0.4498767731        0.3022226001 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1981 E=    -120.485779409873     steps=  134 RMS= 0.65728E-02 Markov E=    -120.258128299968     t=      124.6
guidesymopt> initial guidesym value for identity orientation=    -20.17846439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22909455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07294047     iterations=    26 aa    -0.376918        -1.98536        0.563882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07294047     iterations=    12 aa    -0.795091         1.22363         2.06508    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57109226     iterations=    17 aa     0.904154E-01     2.28981       -0.918298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07474926     iterations=     9 aa     -1.41516        0.669690         1.61122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84971770     iterations=     7 aa     0.162428        0.681718         2.99362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98475562     iterations=     7 aa     -1.01466         2.28673        0.570149    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57109226     iterations=    16 aa     -1.28149         1.71388       -0.158089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18999777     iterations=     9 aa    -0.550563        0.560351       -0.872117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99115989     iterations=    12 aa    -0.498231        0.122561        -2.13555    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72306783     iterations=    10 aa     0.836639         1.74357        -2.15507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19190565     iterations=    14 aa    -0.938126       -0.205898         1.47937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92082949     iterations=    12 aa    -0.283947         2.03219         1.83152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22909455     iterations=    12 aa     0.669431E-01    0.568297E-01   -0.351573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92082949     iterations=    10 aa      1.69552       -0.373071       -0.971426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92082949     iterations=    10 aa      1.64666       -0.762031        -1.28209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07294047     iterations=    21 aa     -2.20900         1.19389        -1.64066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18999777     iterations=     7 aa      2.41083        0.165574        0.378912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07474926     iterations=     5 aa     -1.49188        0.579110         1.72171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01179839     iterations=     9 aa      2.00617        0.230501        -1.20438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07794459     iterations=     6 aa    -0.496765        -2.11385        -2.32518    
guidesymopt> BEST orientation guidesym value     -20.57109226     for aa     0.9041543337E-01     2.289814038       -0.9182980382     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4857794     RMS=    0.6572802826E-02
guidesymcheck> mean and sd:         0.4563248508        0.3399298055 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5065633241        0.4694015685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.4310322863        3.3877046707       -3.3989801262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1982 E=    -119.485585784564     steps=   97 RMS= 0.74522E-02 Markov E=    -120.485779409873     t=      124.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1983 E=    -118.462924914015     steps=  109 RMS= 0.70403E-02 Markov E=    -120.485779409873     t=      124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1984 E=    -120.044101003859     steps=  110 RMS= 0.59747E-02 Markov E=    -120.485779409873     t=      124.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1985 E=    -120.485181296784     steps=   75 RMS= 0.62418E-02 Markov E=    -120.485779409873     t=      124.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1986 E=    -119.899375404068     steps=  117 RMS= 0.61264E-02 Markov E=    -120.485181296784     t=      124.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1987 E=    -119.231646482830     steps=   89 RMS= 0.63185E-02 Markov E=    -120.485181296784     t=      125.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1988 E=    -119.688220500312     steps=  204 RMS= 0.72289E-02 Markov E=    -120.485181296784     t=      125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1989 E=    -120.217227306277     steps=   79 RMS= 0.52463E-02 Markov E=    -120.485181296784     t=      125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1990 E=    -119.095832130387     steps=   60 RMS= 0.71287E-02 Markov E=    -120.485181296784     t=      125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1991 E=    -119.763999049853     steps=  103 RMS= 0.74478E-02 Markov E=    -120.485181296784     t=      125.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1992 E=    -119.913221524113     steps=   73 RMS= 0.70018E-02 Markov E=    -120.485181296784     t=      125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1993 E=    -118.918829820875     steps=   81 RMS= 0.66969E-02 Markov E=    -120.485181296784     t=      125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1994 E=    -120.484116949495     steps=   66 RMS= 0.71637E-02 Markov E=    -120.485181296784     t=      125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1995 E=    -120.485488849788     steps=   62 RMS= 0.61744E-02 Markov E=    -120.484116949495     t=      125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1996 E=    -119.977801790050     steps=   48 RMS= 0.57846E-02 Markov E=    -120.485488849788     t=      125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1997 E=    -119.239030897371     steps=   57 RMS= 0.68634E-02 Markov E=    -120.485488849788     t=      125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1998 E=    -119.382976860889     steps=   85 RMS= 0.63317E-02 Markov E=    -120.485488849788     t=      125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1999 E=    -119.750414700985     steps=   89 RMS= 0.79897E-02 Markov E=    -120.485488849788     t=      125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2000 E=    -120.238011790145     steps=   66 RMS= 0.58307E-02 Markov E=    -120.485488849788     t=      125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2001 E=    -120.189953743945     steps=  137 RMS= 0.53147E-02 Markov E=    -120.485488849788     t=      125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2002 E=    -119.553969650793     steps=   92 RMS= 0.61714E-02 Markov E=    -120.485488849788     t=      125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2003 E=    -119.962266672076     steps=  230 RMS= 0.76813E-02 Markov E=    -120.485488849788     t=      125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2004 E=    -119.646223052574     steps=  134 RMS= 0.69479E-02 Markov E=    -120.485488849788     t=      125.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2005 E=    -119.298280774802     steps=  107 RMS= 0.57329E-02 Markov E=    -120.485488849788     t=      126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2006 E=    -118.832146463437     steps=   95 RMS= 0.70594E-02 Markov E=    -120.485488849788     t=      126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2007 E=    -118.857914155010     steps=   88 RMS= 0.61095E-02 Markov E=    -120.485488849788     t=      126.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2008 E=    -119.798691065453     steps=   77 RMS= 0.74770E-02 Markov E=    -120.485488849788     t=      126.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2009 E=    -120.485147894885     steps=   53 RMS= 0.73564E-02 Markov E=    -120.485488849788     t=      126.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2010 E=    -119.049408264548     steps=  126 RMS= 0.61476E-02 Markov E=    -120.485147894885     t=      126.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2011 E=    -120.043327922662     steps=  103 RMS= 0.59043E-02 Markov E=    -120.485147894885     t=      126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2012 E=    -120.417838625110     steps=   62 RMS= 0.79918E-02 Markov E=    -120.485147894885     t=      126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2013 E=    -120.327958851016     steps=  142 RMS= 0.61743E-02 Markov E=    -120.485147894885     t=      126.4
guidesymopt> initial guidesym value for identity orientation=    -20.10264794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41796170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04298440     iterations=    12 aa     0.101458        -1.95562        0.511193    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52484696     iterations=    11 aa     0.127883        -1.05446        -1.24299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08933475     iterations=    13 aa    -0.395910        -2.44651        0.334180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30079320     iterations=     8 aa     -1.14068        0.113272         1.52347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29987185     iterations=    12 aa     -1.00289       -0.263850        -1.02200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00752031     iterations=     9 aa      2.87577       -0.659295       -0.572395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19419137     iterations=    10 aa      1.17107        -1.35094        -1.10510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22640882     iterations=    13 aa      1.15767        0.287704       -0.801753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00752031     iterations=     6 aa     -2.13196         2.10650        0.604035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03534088     iterations=     8 aa    -0.597707        0.387566        -2.54088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04298440     iterations=     7 aa     -1.82589       -0.954574       -0.986336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24648400     iterations=    11 aa    -0.909302        0.827143        -2.51739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90876441     iterations=    11 aa     0.773047        0.547501        -2.44238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30024920     iterations=     8 aa     0.752245        -2.57950       -0.788063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03534088     iterations=     9 aa    -0.242990E-01   -0.587364         1.54849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93416362     iterations=     6 aa    -0.275145         1.21653        0.408250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92656386     iterations=     8 aa      1.61381        0.930958        -1.39028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12978228     iterations=    11 aa      2.37526        0.486780        0.777393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08933475     iterations=     8 aa     -1.86816        -1.61394       -0.276115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04298440     iterations=    11 aa     -1.15264        -1.56691       -0.403552    
guidesymopt> BEST orientation guidesym value     -20.52484696     for aa     0.1278827402        -1.054461173        -1.242990009     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3279589     RMS=    0.6174349941E-02
guidesymcheck> mean and sd:         0.4827803039        0.3870059409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.1064697734        2.1064697734       -3.3957210577
guidesymcheck> mean and sd:         0.4562795966        0.3112402425 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2014 E=    -119.361555464753     steps=   82 RMS= 0.77549E-02 Markov E=    -120.327958851016     t=      126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2015 E=    -119.733270163348     steps=  108 RMS= 0.78804E-02 Markov E=    -120.327958851016     t=      126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2016 E=    -119.869292301639     steps=   72 RMS= 0.61999E-02 Markov E=    -120.327958851016     t=      126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2017 E=    -119.187590181021     steps=  130 RMS= 0.69159E-02 Markov E=    -120.327958851016     t=      126.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2018 E=    -119.965434164264     steps=   90 RMS= 0.69600E-02 Markov E=    -120.327958851016     t=      126.7
guidesymopt> initial guidesym value for identity orientation=    -19.67988568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14359773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09539618     iterations=    14 aa     -1.51832        0.140919       -0.194316E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09539618     iterations=    18 aa     -1.52607        0.472164E-02    0.123368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70635428     iterations=    11 aa     0.285679         1.45481         1.49796    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.14359773     iterations=    11 aa    -0.367649        0.642633       -0.939111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95132512     iterations=     9 aa     -2.65691        -1.39440       -0.836822E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78739770     iterations=    15 aa    -0.418522        0.837834        -1.80675    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38205497     iterations=     9 aa     -2.22146        0.393004        0.686076    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73928056     iterations=    17 aa     -1.26799         1.41373         1.18147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25978885     iterations=    35 aa      2.30025       -0.870694        -1.20132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73928056     iterations=    12 aa     0.334256        -1.38643        0.550325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90417653     iterations=    11 aa     0.199216        0.868845         1.34213    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38205497     iterations=    18 aa     -2.30345        0.591798E-01    0.841070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90417653     iterations=    12 aa     -1.54791         2.49658        -1.27465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95132512     iterations=    11 aa     0.846309E-01    0.124872        0.225613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14939382     iterations=    12 aa    -0.155459         2.52595        0.859444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80427247     iterations=    11 aa     -1.67229         1.81430       -0.656976E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14359773     iterations=    14 aa     0.446268        0.926069        -2.74768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17037137     iterations=    17 aa      1.11257        -1.79504       -0.166185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82781257     iterations=    16 aa    -0.194897        -1.53318       -0.530667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78323746     iterations=    14 aa     -1.26044        0.804954         2.01851    
guidesymopt> BEST orientation guidesym value     -20.38205497     for aa     -2.221460696        0.3930040044        0.6860763466     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9654342     RMS=    0.6960038408E-02
guidesymcheck> mean and sd:         0.4711120637        0.3880777641 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4327794913        0.3590604390 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.5831250697        1.9293972014       -3.2371795867
      27        1.8459339868        2.9556688300       -3.7307435673
guidesymcheck> suggest replacing atom       27 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2019 E=     -119.3881036031 steps=  156 RMS= 0.77986E-02                               t=      126.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2020 E=     -119.2885907903 steps=   91 RMS= 0.64528E-02                               t=      126.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2021 E=    -119.509977524024     steps=   86 RMS= 0.73670E-02 Markov E=    -119.965434164264     t=      127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2022 E=    -119.781526706646     steps=  131 RMS= 0.67163E-02 Markov E=    -119.965434164264     t=      127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2023 E=    -119.067412416371     steps=  151 RMS= 0.69906E-02 Markov E=    -119.965434164264     t=      127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2024 E=    -119.220379948256     steps=   90 RMS= 0.70718E-02 Markov E=    -119.965434164264     t=      127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2025 E=    -119.725915178726     steps=  104 RMS= 0.70467E-02 Markov E=    -119.965434164264     t=      127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2026 E=    -119.922268768889     steps=   91 RMS= 0.49052E-02 Markov E=    -119.965434164264     t=      127.3
guidesymopt> initial guidesym value for identity orientation=    -20.01362462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23507955    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44226728     iterations=    10 aa    -0.174608         1.00742       -0.892818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14195601     iterations=    23 aa     0.247445        -1.01650         1.44905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23507955     iterations=     9 aa    -0.459804         3.08151       -0.156828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96925913     iterations=    16 aa     0.176984        -2.33000         2.44367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07277154     iterations=    10 aa    -0.248570        -1.50654        -1.48040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23507955     iterations=    10 aa     0.925560E-01    0.602842E-01     1.28837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11706133     iterations=    12 aa    -0.452044        0.646442       -0.665696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97054661     iterations=    12 aa    -0.864516         2.30289        0.564246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88643310     iterations=    11 aa    -0.296604        -1.21241       -0.835043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16247077     iterations=     8 aa     0.338915        -2.07257         1.08051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24337096     iterations=    11 aa     -1.34432        -1.80445        0.250522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81769533     iterations=     6 aa     -1.30244        -2.29342       -0.548201E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06249126     iterations=    11 aa     -1.73654        -1.07986        0.148806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94765416     iterations=     6 aa     0.128033        -1.81582        0.422820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24337096     iterations=    16 aa     -1.09083        -1.98937        0.398318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99045801     iterations=     8 aa     -1.83890        0.474325        0.253649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33150156     iterations=    12 aa      1.70760         2.05854        -1.45193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14195601     iterations=    16 aa     -2.46573         1.38457         1.44861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81310004     iterations=    10 aa    -0.685236        -1.23745       -0.904950E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04195121     iterations=    14 aa     -1.12785        -1.97671        -1.59932    
guidesymopt> BEST orientation guidesym value     -20.44226728     for aa    -0.1746081473         1.007417287       -0.8928182504     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9222688     RMS=    0.4905239509E-02
guidesymcheck> mean and sd:         0.4989552637        0.4166465152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.3595991007        2.3595991007       -3.6911927349
guidesymcheck> mean and sd:         0.5015090778        0.3929203046 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2027 E=    -118.922898564328     steps=  132 RMS= 0.68995E-02 Markov E=    -119.922268768889     t=      127.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2028 E=    -120.507228035143     steps=  149 RMS= 0.71481E-02 Markov E=    -119.922268768889     t=      127.5
guidesymopt> initial guidesym value for identity orientation=    -19.79442149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85082993    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.89359738     iterations=    14 aa      1.48634        0.898484        0.947120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80654738     iterations=    14 aa    -0.760722        0.326743         1.33337    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15976810     iterations=    12 aa      1.14395        0.520007         2.53747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79909317     iterations=     9 aa      1.45917       -0.746783       -0.946347    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32409215     iterations=    15 aa     -2.51262        -1.43366        -1.55778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75569460     iterations=    10 aa     0.391546       -0.897683         1.39455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73541042     iterations=     7 aa      1.08978        0.565018        0.975749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85082993     iterations=    11 aa     -2.87091         1.05460       -0.650310E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93993634     iterations=    12 aa     0.989007        0.454058       -0.411547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99353040     iterations=     7 aa     0.109456        -1.18353        -1.38104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85082993     iterations=    11 aa     0.228725E-01   -0.976950E-01    -2.07835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85001980     iterations=     7 aa      1.30795         1.70378       -0.357001E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85001980     iterations=     9 aa      2.25951        0.373836       -0.875959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09513900     iterations=     8 aa    -0.452345        -2.67936        -1.10228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93993634     iterations=    13 aa     0.805887        0.719565        0.125958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04568775     iterations=    14 aa      1.52495       -0.722335         2.54482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03445940     iterations=     9 aa     -1.79998        0.477551         1.67487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89359738     iterations=    25 aa     -1.47864       -0.323009        0.483855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85082993     iterations=    11 aa     0.800231E-01   -0.228518E-01    0.455337E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88869921     iterations=    12 aa     0.360426        -1.87993        0.676170    
guidesymopt> BEST orientation guidesym value     -20.32409215     for aa     -2.512621977        -1.433660178        -1.557781372     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5072280     RMS=    0.7148085453E-02
guidesymcheck> mean and sd:         0.4595018917        0.3077431358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4591669232        1.4591669232       -3.4277769425
guidesymcheck> mean and sd:         0.4616775127        0.3116455723 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5802524940        2.4850259692       -3.3428911602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2029 E=    -118.787349883401     steps=  179 RMS= 0.65308E-02 Markov E=    -120.507228035143     t=      127.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2030 E=    -119.250967010035     steps=   97 RMS= 0.63868E-02 Markov E=    -120.507228035143     t=      127.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2031 E=    -120.150425782422     steps=   95 RMS= 0.67488E-02 Markov E=    -120.507228035143     t=      127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2032 E=    -119.365810795139     steps=   84 RMS= 0.65984E-02 Markov E=    -120.507228035143     t=      127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2033 E=    -120.351271318790     steps=   74 RMS= 0.46976E-02 Markov E=    -120.507228035143     t=      127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2034 E=    -119.355890539053     steps=   97 RMS= 0.75562E-02 Markov E=    -120.507228035143     t=      127.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2035 E=    -120.105119845587     steps=  115 RMS= 0.78541E-02 Markov E=    -120.507228035143     t=      127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2036 E=    -119.339220368164     steps=   81 RMS= 0.71916E-02 Markov E=    -120.507228035143     t=      127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2037 E=    -120.635516121143     steps=   62 RMS= 0.79738E-02 Markov E=    -120.507228035143     t=      128.0
guidesymopt> initial guidesym value for identity orientation=    -19.88986729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98130072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89078349     iterations=     9 aa     -1.85721        0.692711         1.09584    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.98130072     iterations=    11 aa    -0.301367E-01    0.713221E-01     1.76113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83205328     iterations=    18 aa      1.91039        0.351571        -1.28713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87233487     iterations=    11 aa    -0.987211        0.900505        -2.04999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68053269     iterations=     6 aa     0.411474        -1.50429        -1.43905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80910914     iterations=    15 aa    -0.802356        -2.24241         1.53212    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.04433359     iterations=    16 aa     0.760430         2.29977        -1.37625    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89042329     iterations=    10 aa      1.18372       -0.317115        -1.63739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96360024     iterations=    13 aa    -0.781775        -2.04895        0.358857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99614356     iterations=     8 aa     0.785238         1.33781        -1.19129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96360024     iterations=    11 aa     -2.13883       -0.689501       -0.648988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98130072     iterations=    10 aa     0.141684E-01    0.671705E-01    0.546327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82520507     iterations=    13 aa     0.748861        0.310922         2.56626    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.17730468     iterations=    14 aa    -0.886315        0.547181        0.698816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90718303     iterations=    17 aa    -0.289180         2.32323        0.885789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76128767     iterations=     6 aa      1.82618        0.799205        -1.39865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89078349     iterations=    13 aa     0.635373        -1.14979        0.157260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98130072     iterations=    18 aa    -0.785718E-01    0.575094E-01     2.83873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04433359     iterations=    12 aa     0.348364        -1.09442        -1.06369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81721298     iterations=     8 aa     0.570121         1.17935       -0.273828    
guidesymopt> BEST orientation guidesym value     -20.17730468     for aa    -0.8863148592        0.5471810800        0.6988160298     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6355161     RMS=    0.7973792726E-02
guidesymcheck> mean and sd:         0.4667029527        0.3270601874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6673918365        1.6673918365       -3.3510315677
guidesymcheck> mean and sd:         0.5179509065        0.3922843910 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2038 E=    -120.467503378202     steps=  159 RMS= 0.74061E-02 Markov E=    -120.635516121143     t=      128.1
guidesymopt> initial guidesym value for identity orientation=    -20.02283492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30725840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77915634     iterations=    10 aa     0.399760E-01   -0.817236       -0.117441    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33897729     iterations=     9 aa     0.510254         1.27106        -2.06622    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91420745     iterations=    18 aa     0.748027       -0.348962        0.560637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82771116     iterations=    15 aa    -0.234562        0.296088        -2.40178    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33897729     iterations=    23 aa      1.87490       -0.873410        0.419320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30725840     iterations=     8 aa    -0.177765E-01    0.129090        0.885760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95195811     iterations=    10 aa      1.72452        -1.36776         1.57853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89982145     iterations=     8 aa      1.22298         1.33399       -0.892612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18189641     iterations=    15 aa     0.908841         1.14749         1.75850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18215821     iterations=    10 aa     -1.63774        -1.32154       -0.230051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75385619     iterations=     7 aa     0.952284        -2.08055        0.314147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95195811     iterations=    13 aa    -0.894884        -1.61059       -0.277120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19440440     iterations=    15 aa     -2.06752        0.552419        0.713102E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09580690     iterations=    11 aa      2.26289        -1.06526        0.581196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30725840     iterations=    12 aa    -0.321927E-01    0.128742         1.10182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95195811     iterations=     7 aa     -1.63653        0.754024         2.33318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30725840     iterations=    11 aa     0.149511        0.317943E-01    -2.10596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07321602     iterations=    11 aa      1.14342        0.265419         2.14421    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.33897729     iterations=    12 aa    -0.372059         1.07378       -0.830142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06518393     iterations=     9 aa    -0.726412         1.32078         2.47747    
guidesymopt> BEST orientation guidesym value     -20.33897729     for aa    -0.3720592577         1.073782769       -0.8301421719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4675034     RMS=    0.7406103798E-02
guidesymcheck> mean and sd:         0.5002011984        0.3655933180 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5240607371        0.4904115336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.8974659066        3.8172036179       -3.2592684318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2039 E=    -119.860678786129     steps=   77 RMS= 0.70044E-02 Markov E=    -120.467503378202     t=      128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2040 E=    -119.917245645174     steps=  106 RMS= 0.74131E-02 Markov E=    -120.467503378202     t=      128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2041 E=    -119.777459334896     steps=   86 RMS= 0.67140E-02 Markov E=    -120.467503378202     t=      128.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2042 E=    -119.984461591848     steps=   97 RMS= 0.77541E-02 Markov E=    -120.467503378202     t=      128.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2043 E=    -119.659601077026     steps=   87 RMS= 0.62730E-02 Markov E=    -120.467503378202     t=      128.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2044 E=    -118.979910106279     steps=   88 RMS= 0.76895E-02 Markov E=    -120.467503378202     t=      128.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2045 E=    -120.232528699848     steps=  138 RMS= 0.66179E-02 Markov E=    -120.467503378202     t=      128.5
guidesymopt> initial guidesym value for identity orientation=    -20.12699442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38389410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23329955     iterations=    30 aa      1.20371         1.07785        -1.16737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90226369     iterations=     9 aa    -0.520383         2.38835         1.56262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24999364     iterations=     9 aa     -1.67805         2.58234        0.845944E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43613603     iterations=    14 aa      1.01698         1.07883         2.83097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22496378     iterations=     7 aa     -1.94725       -0.905881       -0.227257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22496378     iterations=    12 aa      1.09838       -0.353883        -1.70254    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77829233     iterations=     6 aa    -0.590336        -2.28421        -1.19529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23329955     iterations=    23 aa     0.970736        -1.46003         1.03862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31831283     iterations=    10 aa    -0.812019        -2.21235        0.156738    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77829233     iterations=    14 aa     -1.19053       -0.680910         2.26417    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77829233     iterations=     7 aa      2.13624         1.34473         1.42286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86197899     iterations=    12 aa      1.56205       -0.881387        -1.50157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43613603     iterations=     9 aa     0.904813       -0.392357        0.694055    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77829233     iterations=    20 aa     0.568857         1.22166        -2.19548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08337413     iterations=    10 aa      1.32999        -1.33657        -1.04223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16846454     iterations=    10 aa     0.852481        -1.72315        0.166252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31831283     iterations=     7 aa     0.926135        0.642076E-01    -1.86023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38389410     iterations=    11 aa    -0.623927       -0.761326        0.116735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24999364     iterations=    18 aa     -2.44170         1.90994        0.111144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37227450     iterations=    14 aa     0.878891       -0.580919       -0.495143    
guidesymopt> BEST orientation guidesym value     -20.77829233     for aa      2.136237950         1.344726900         1.422858617     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2325287     RMS=    0.6617918229E-02
guidesymcheck> mean and sd:         0.4345807137        0.3086767512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4365415838        1.4365415838       -2.3411481698
guidesymcheck> mean and sd:         0.4243479373        0.2798456009 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2046 E=    -119.703175245243     steps=  123 RMS= 0.58658E-02 Markov E=    -120.232528699848     t=      128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2047 E=    -119.430291982485     steps=   71 RMS= 0.58264E-02 Markov E=    -120.232528699848     t=      128.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2048 E=    -120.400359830134     steps=   83 RMS= 0.60401E-02 Markov E=    -120.232528699848     t=      128.7
guidesymopt> initial guidesym value for identity orientation=    -20.19438762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40026788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17213050     iterations=    11 aa     -1.42565       -0.800718        -1.49655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09148666     iterations=     8 aa      1.31308         1.53850        -1.52905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10478777     iterations=    13 aa     0.543942       -0.212163E-01    -1.27779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24923850     iterations=    22 aa    -0.761303        0.290269        -1.55369    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41843770     iterations=    15 aa     0.951785        0.952078E-01   -0.387479    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94444212     iterations=    18 aa      2.41352        0.728762         1.14525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22351995     iterations=    16 aa     -2.17702       -0.349269        -1.46282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15959982     iterations=     9 aa      1.90484        0.337438        0.714870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41843770     iterations=     8 aa     0.367553         1.02234         1.67580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26459161     iterations=     9 aa     -1.89855        -1.22200         1.02613    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94444212     iterations=    17 aa     -1.00399        0.111616         1.36348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40026788     iterations=    14 aa     -1.64115        -2.77771        0.650699E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40026788     iterations=    22 aa    -0.814041E-01   -0.664622E-01    -1.58585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04033332     iterations=     8 aa     -2.10252        0.542333         1.57316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29032178     iterations=    11 aa     -1.05221        -1.79126        0.484021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26459161     iterations=    12 aa     0.954212       -0.487416       -0.299914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00010695     iterations=     7 aa     -1.32914       -0.604550       -0.515934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26459161     iterations=    12 aa     -1.18943         1.83397       -0.821032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24923850     iterations=    12 aa    -0.679884       -0.268638       -0.145914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33409841     iterations=    11 aa      1.01942       -0.488185        -2.71878    
guidesymopt> BEST orientation guidesym value     -20.94444212     for aa      2.413521333        0.7287624743         1.145245658     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4003598     RMS=    0.6040122435E-02
guidesymcheck> mean and sd:         0.4175934317        0.2987660268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4040068982        1.4040068982       -2.6260188344
guidesymcheck> mean and sd:         0.4545633834        0.3764625700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8403414648        3.2443483630       -2.6260188344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2049 E=    -118.564531765873     steps=  129 RMS= 0.71297E-02 Markov E=    -120.400359830134     t=      128.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2050 E=    -120.398546962587     steps=   85 RMS= 0.77383E-02 Markov E=    -120.400359830134     t=      128.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2051 E=    -119.480707676977     steps=  156 RMS= 0.67417E-02 Markov E=    -120.398546962587     t=      129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2052 E=    -120.227129676723     steps=   83 RMS= 0.59809E-02 Markov E=    -120.398546962587     t=      129.0
guidesymopt> initial guidesym value for identity orientation=    -20.28134767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43444569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36814009     iterations=    13 aa      1.04493        -1.72845         1.05652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06211356     iterations=    11 aa    -0.948887         1.88119        -1.23698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30157120     iterations=    10 aa    -0.986870        -1.63485         1.44730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41290230     iterations=     9 aa    -0.401175       -0.735560         1.18656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32489858     iterations=    13 aa    -0.734638        0.100747        -2.07424    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51012228     iterations=     6 aa     0.102756         2.34972        0.661734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43444569     iterations=     8 aa     -1.67593         2.50808       -0.645848E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36814009     iterations=     6 aa    -0.247229         1.28284        0.748504    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07509234     iterations=    18 aa     -2.09137        -1.88755        -1.42470    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07509234     iterations=    28 aa     0.817239        -2.08247       -0.416834    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07509234     iterations=    22 aa     -1.01209        -1.06122         2.89452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06211356     iterations=     5 aa     -1.87306       -0.440092        0.525217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26004728     iterations=    13 aa      1.70134       -0.423902        0.616949    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07509234     iterations=    19 aa     -2.28137        -1.76046        -1.45106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49311749     iterations=    11 aa     -2.09712       -0.651408       -0.210725E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07509234     iterations=    12 aa     -1.09368       -0.301449         1.98711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43444569     iterations=     8 aa     0.137318       -0.152948E-01     1.07793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11976881     iterations=     7 aa      1.78491       -0.989521E-01   -0.529803    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07509234     iterations=    10 aa     -1.07787       -0.168136         1.78437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32489858     iterations=    14 aa      2.66898        -1.00946       -0.865847    
guidesymopt> BEST orientation guidesym value     -21.07509234     for aa     -1.012088225        -1.061215748         2.894521379     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2271297     RMS=    0.5980872639E-02
guidesymcheck> mean and sd:         0.4157076827        0.3292450475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8789190446        1.8789190446       -2.6576507836
guidesymcheck> mean and sd:         0.4120329316        0.2813779278 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2053 E=    -120.275438767807     steps=   79 RMS= 0.54541E-02 Markov E=    -120.227129676723     t=      129.1
guidesymopt> initial guidesym value for identity orientation=    -20.15688917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85090970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38353629     iterations=    14 aa      1.02043        0.330229         1.37999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11949643     iterations=    12 aa      1.87667         1.07241        -1.59191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33006811     iterations=     8 aa     -2.56260        -1.70511        0.230554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23587267     iterations=     6 aa    -0.709356        -1.91671         1.65106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15202371     iterations=    13 aa    -0.697423         1.16620         1.03753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10025732     iterations=     9 aa     0.134577        -1.25425       -0.291301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37852574     iterations=    16 aa      1.20673       -0.587597        -1.94774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18254777     iterations=    12 aa     -1.98906        0.961678         1.69469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52042647     iterations=    13 aa     -1.53052         1.58079       -0.288100E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07316152     iterations=    11 aa      1.37200        0.442370         2.65461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38917043     iterations=     9 aa     0.301857         1.09097         1.88909    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85090970     iterations=     7 aa     -1.76032        -2.03752        -1.34172    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85090970     iterations=    15 aa      1.85789        -1.22519        0.307714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24731245     iterations=    13 aa     -1.14833       -0.870099         1.09153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07316152     iterations=    10 aa    -0.250773         2.14992       -0.306568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48150653     iterations=    23 aa     -1.06533        0.396616        -2.31635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52042647     iterations=    13 aa    -0.899802         2.04339       -0.421611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48877336     iterations=    12 aa     0.231340        -1.10007        -1.10017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38917043     iterations=     8 aa     0.640765        0.783300         1.14150    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85090970     iterations=    18 aa    -0.913463        0.333966        0.943183    
guidesymopt> BEST orientation guidesym value     -20.85090970     for aa     0.5330222847         1.043732193        -2.152451721     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2754388     RMS=    0.5454125846E-02
guidesymcheck> mean and sd:         0.4308008055        0.3401502174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8430357734        1.8430357734       -2.6162144979
guidesymcheck> mean and sd:         0.4164570572        0.2932580656 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2054 E=    -120.399968727700     steps=   82 RMS= 0.68680E-02 Markov E=    -120.275438767807     t=      129.2
guidesymopt> initial guidesym value for identity orientation=    -20.22368644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96337078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14985552     iterations=    14 aa     0.793922         1.78516         1.17395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44018843     iterations=     8 aa     0.212791       -0.962773         1.61328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27288713     iterations=    12 aa      2.48458        -1.47719       -0.783161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46601101     iterations=    31 aa     -1.91562         1.40985       -0.963077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40765916     iterations=    13 aa     -1.73771         2.45516       -0.597716E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00440154     iterations=     5 aa     -1.51062         1.22019        -2.17706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13837248     iterations=    10 aa     0.396167        0.333053        0.152346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70923680     iterations=     7 aa      2.19698         1.10576         1.07685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17544207     iterations=    10 aa      1.10137        -1.45855       -0.947536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13837248     iterations=    17 aa     0.217106        0.497001         1.05058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44701218     iterations=    17 aa     -1.27229         1.78181       -0.198309    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96337078     iterations=    10 aa     0.558161         1.03381        -2.23785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44018843     iterations=    13 aa     0.196061         2.33173        0.586359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40765916     iterations=    12 aa     0.146461        0.131641         2.78854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27288713     iterations=    14 aa    -0.592751       -0.402168E-01    -1.34769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09143766     iterations=     9 aa    -0.124328       -0.917886       -0.311697E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25386629     iterations=    13 aa     0.324955         1.21421        0.451968E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07678584     iterations=     6 aa    -0.283261        -1.73130        0.571239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32984712     iterations=    11 aa     0.283056         2.60397        0.866194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13837248     iterations=    20 aa     0.535259        0.637922E-01   -0.981788    
guidesymopt> BEST orientation guidesym value     -20.96337078     for aa     0.5581607081         1.033812705        -2.237848876     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3999687     RMS=    0.6868038338E-02
guidesymcheck> mean and sd:         0.4291177626        0.3500357073 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0147987633        2.0147987633       -2.6215806807
guidesymcheck> mean and sd:         0.4212512967        0.3091506829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5084668833        3.5232656466       -2.6215806807
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2055 E=    -119.169803283363     steps=   78 RMS= 0.70612E-02 Markov E=    -120.399968727700     t=      129.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2056 E=    -119.196870131602     steps=  162 RMS= 0.53897E-02 Markov E=    -120.399968727700     t=      129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2057 E=    -119.676643455889     steps=   85 RMS= 0.66959E-02 Markov E=    -120.399968727700     t=      129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2058 E=    -120.112327418500     steps=   74 RMS= 0.68593E-02 Markov E=    -120.399968727700     t=      129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2059 E=    -120.038303122842     steps=   75 RMS= 0.77752E-02 Markov E=    -120.399968727700     t=      129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2060 E=    -119.652677137106     steps=   89 RMS= 0.54130E-02 Markov E=    -120.399968727700     t=      129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2061 E=    -120.080181127506     steps=  121 RMS= 0.56709E-02 Markov E=    -120.399968727700     t=      129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2062 E=    -120.262136091746     steps=   70 RMS= 0.78794E-02 Markov E=    -120.399968727700     t=      129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2063 E=    -120.261144932112     steps=   86 RMS= 0.61302E-02 Markov E=    -120.399968727700     t=      129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2064 E=    -118.895706339251     steps=   81 RMS= 0.53848E-02 Markov E=    -120.399968727700     t=      129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2065 E=    -120.400059623732     steps=   73 RMS= 0.60359E-02 Markov E=    -120.399968727700     t=      129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2066 E=    -120.226900771111     steps=   65 RMS= 0.53745E-02 Markov E=    -120.400059623732     t=      129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2067 E=    -119.571209332005     steps=  131 RMS= 0.67258E-02 Markov E=    -120.400059623732     t=      129.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2068 E=    -120.400353335528     steps=   74 RMS= 0.55225E-02 Markov E=    -120.400059623732     t=      129.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2069 E=    -120.399545543679     steps=   59 RMS= 0.69352E-02 Markov E=    -120.400353335528     t=      130.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2070 E=    -118.629146869205     steps=  100 RMS= 0.72095E-02 Markov E=    -120.399545543679     t=      130.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2071 E=    -119.616815125520     steps=   98 RMS= 0.68328E-02 Markov E=    -120.399545543679     t=      130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2072 E=    -119.621099703256     steps=  108 RMS= 0.54642E-02 Markov E=    -120.399545543679     t=      130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2073 E=    -120.399847150386     steps=   72 RMS= 0.68331E-02 Markov E=    -120.399545543679     t=      130.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2074 E=    -120.274055261937     steps=   69 RMS= 0.78554E-02 Markov E=    -120.399847150386     t=      130.2
guidesymopt> initial guidesym value for identity orientation=    -20.14054765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84755011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84755011     iterations=    20 aa    -0.965218        0.234606         1.14927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29428550     iterations=     8 aa     0.691254         1.91802        0.178707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15537460     iterations=    12 aa     0.256307         1.77569        0.273296E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23610581     iterations=    14 aa     0.636885E-01    -2.41744        -1.94402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18199963     iterations=    14 aa    -0.373551        0.626008         2.87724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36144623     iterations=    16 aa     0.582301E-02   -0.903326         2.12395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22452368     iterations=     8 aa     0.118203        -2.37126         2.07404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18199963     iterations=    15 aa     0.545726       -0.205244        -1.92801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36144623     iterations=     9 aa     0.787659E-01   -0.929129         2.26803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11220757     iterations=    10 aa     0.174466         1.80067       -0.348367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21262624     iterations=    14 aa     0.586498        0.458633        0.857069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11220757     iterations=    18 aa     -1.12919        -1.05499        -1.59547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51492125     iterations=     9 aa    -0.476349         2.22559       -0.640364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37812724     iterations=     7 aa     0.852071       -0.694279        -1.75228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10555863     iterations=    11 aa      1.57111         1.50480        -1.40269    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84755011     iterations=    17 aa     -1.09366       -0.801394         2.68072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40404283     iterations=    12 aa     -1.60049        -1.51692       -0.137165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22452368     iterations=    10 aa    -0.325851         2.24602        -1.97225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98265259     iterations=    14 aa    -0.549157        -1.06571         1.05330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22452368     iterations=    12 aa     -1.69252       -0.224412        0.134548    
guidesymopt> BEST orientation guidesym value     -20.84755011     for aa     -1.093659312       -0.8013942579         2.680721146     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2740553     RMS=    0.7855439918E-02
guidesymcheck> mean and sd:         0.4254584728        0.3319178420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7717764816        1.7717764816       -2.6206314259
guidesymcheck> mean and sd:         0.4173649144        0.2962940989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2075 E=    -120.185393343119     steps=   90 RMS= 0.59954E-02 Markov E=    -120.274055261937     t=      130.3
guidesymopt> initial guidesym value for identity orientation=    -20.01346865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73018799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29288392     iterations=    11 aa     -1.10945        -1.76311        0.267447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23498475     iterations=    22 aa    -0.459588        -2.29304        0.392292    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73018799     iterations=     5 aa     -1.16895       -0.422081E-01     1.50570    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73018799     iterations=     9 aa    -0.290194         1.04944       -0.901468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01076310     iterations=    11 aa      1.36289        -1.84769         1.85603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08227433     iterations=     8 aa    -0.145151       -0.137997         2.76526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14169707     iterations=     7 aa     0.243331        -1.78708       -0.128567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11550203     iterations=     8 aa    -0.128894        -2.00902         2.47256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14169707     iterations=     9 aa     -1.43919        0.556366         1.61385    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73018799     iterations=    14 aa      1.59664        -1.35807        0.117877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11550203     iterations=     7 aa    -0.442683        -1.79739         2.24997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91033459     iterations=     9 aa     -1.62958       -0.246662       -0.554933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39330780     iterations=    10 aa    -0.305411       -0.973176        0.937579    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73018799     iterations=    15 aa     -1.15659        -2.19321        -1.36093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17619395     iterations=    11 aa     -1.52530        -1.34450       -0.752953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21435891     iterations=    19 aa      1.50302         1.92891        0.384995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34169084     iterations=     9 aa     -2.10233       -0.440733       -0.560011E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90286546     iterations=    12 aa    -0.154474        -1.45451        0.608507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10767177     iterations=    11 aa     -1.20119        -1.25985       -0.969346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29110813     iterations=    11 aa     -2.00304        0.761150        0.167451    
guidesymopt> BEST orientation guidesym value     -20.73018799     for aa    -0.2901940146         1.049441455       -0.9014678221     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1853933     RMS=    0.5995381866E-02
guidesymcheck> mean and sd:         0.4526384265        0.3339566906 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5298563863        1.5298563863       -3.3277149187
guidesymcheck> mean and sd:         0.4555420954        0.3285818989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5016431924        2.0726885428       -3.4883443290
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2076 E=    -119.374300581375     steps=  106 RMS= 0.67947E-02 Markov E=    -120.185393343119     t=      130.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2077 E=    -119.263010299435     steps=  118 RMS= 0.58155E-02 Markov E=    -120.185393343119     t=      130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2078 E=    -118.832852118552     steps=   80 RMS= 0.67571E-02 Markov E=    -120.185393343119     t=      130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2079 E=    -119.749554143216     steps=   72 RMS= 0.74940E-02 Markov E=    -120.185393343119     t=      130.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2080 E=    -119.218908357634     steps=  192 RMS= 0.77300E-02 Markov E=    -120.185393343119     t=      130.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2081 E=    -119.874807837615     steps=  125 RMS= 0.79230E-02 Markov E=    -120.185393343119     t=      130.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2082 E=    -119.814470155624     steps=  126 RMS= 0.69649E-02 Markov E=    -120.185393343119     t=      130.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2083 E=    -119.284803434287     steps=  112 RMS= 0.59192E-02 Markov E=    -120.185393343119     t=      130.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2084 E=    -120.034740360398     steps=  106 RMS= 0.49212E-02 Markov E=    -120.185393343119     t=      130.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.23047433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25230245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01653583     iterations=     9 aa      1.08533        0.534282        0.177270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04365472     iterations=    12 aa    -0.280693         2.04156        -2.06170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84845732     iterations=     6 aa      1.38332         1.55313        -1.56124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95249893     iterations=    11 aa      2.15147         1.51352       -0.650947E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85550270     iterations=     8 aa    -0.898503        0.393715        0.542403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41400049     iterations=    15 aa     -1.31702        0.478638         1.48739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54710726     iterations=    15 aa     0.480698        -2.42015        0.736368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20015677     iterations=     8 aa     0.973374E-01    -1.14673         1.65476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24919756     iterations=    11 aa     0.186088       -0.179761E-01   -0.225226E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93746886     iterations=    10 aa     0.426906        -2.82534       -0.288403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39465299     iterations=    11 aa     0.541609        -1.22021         1.54671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04365472     iterations=    16 aa      1.45973        0.741959        0.764952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12847099     iterations=    14 aa     0.204828         2.60560        0.760790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54710726     iterations=     9 aa     0.387980        0.706510        0.147789    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85137562     iterations=    13 aa    -0.472341         1.56355         1.70066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35227350     iterations=    21 aa    -0.142742        -1.12660        -1.59346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12847099     iterations=     9 aa      2.02047        -1.95595        -1.00206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41400049     iterations=    10 aa     0.792853         1.18739        -1.59771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39465299     iterations=     9 aa    -0.230031         2.02688        0.757424    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85550270     iterations=    16 aa     0.739927E-01    -2.33286       -0.906217    
guidesymopt> BEST orientation guidesym value     -20.85550270     for aa     0.7399265570E-01    -2.332861438       -0.9062174118     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0347404     RMS=    0.4921221765E-02
guidesymcheck> mean and sd:         0.4370317689        0.3486868610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4888054787        1.4888054787       -3.2391650076
guidesymcheck> mean and sd:         0.4880819492        0.4443163863 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.9247706471        2.3910072214       -3.4020328861
      59        1.9575386924        2.1098633850       -2.6164147721
guidesymcheck> suggest replacing atom       59 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2085 E=     -119.2627267871 steps=   45 RMS= 0.72088E-02                               t=      131.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2086 E=     -120.0147706292 steps=  101 RMS= 0.53410E-02                               t=      131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2087 E=    -119.273538369378     steps=  135 RMS= 0.78389E-02 Markov E=    -120.034740360398     t=      131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2088 E=    -119.019812070761     steps=   98 RMS= 0.44781E-02 Markov E=    -120.034740360398     t=      131.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2089 E=    -120.034096168566     steps=   84 RMS= 0.64136E-02 Markov E=    -120.034740360398     t=      131.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2090 E=    -119.617755488303     steps=  131 RMS= 0.62985E-02 Markov E=    -120.034096168566     t=      131.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2091 E=    -119.801083571206     steps=  103 RMS= 0.62990E-02 Markov E=    -120.034096168566     t=      131.4
guidesymopt> initial guidesym value for identity orientation=    -19.85580928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96177065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48484121     iterations=    11 aa     -1.13955        0.347640        -1.83601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29334491     iterations=    12 aa     -2.47088       -0.207852       -0.875506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90815893     iterations=    11 aa    -0.482615E-01   -0.505837         1.52872    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62650842     iterations=    22 aa     -1.66039         1.41675        0.109494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46442010     iterations=    10 aa    -0.775631        0.519796        0.183412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18337362     iterations=    25 aa    -0.962151       -0.649743       -0.879203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96177065     iterations=    14 aa      3.08244        0.348595       -0.185619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11476164     iterations=     6 aa      1.37697        0.348780        0.224898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46442010     iterations=    11 aa     0.681297        -2.18122       -0.628744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48484121     iterations=    14 aa     0.795728        -1.17611         2.54820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48484121     iterations=     7 aa    -0.268833        -1.03241         1.07863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03790255     iterations=    16 aa     -1.52731       -0.293156        -1.21697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84204105     iterations=     9 aa    -0.999747         1.44701       -0.961675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11476164     iterations=     9 aa     -1.69888       -0.303777        0.959077E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11476164     iterations=    23 aa     -1.52500       -0.886205        0.608381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03079210     iterations=     9 aa     0.742106E-01     1.32186         2.30222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11476164     iterations=    16 aa     0.980355         1.19183         1.25459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46442010     iterations=    17 aa     -2.43718        -1.78809        -1.47410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28323458     iterations=    12 aa     0.695574        0.271888         2.51573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18337362     iterations=     7 aa    -0.233442        -1.10712        0.491287    
guidesymopt> BEST orientation guidesym value     -20.62650842     for aa     -1.660391092         1.416752414        0.1094943520     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8010836     RMS=    0.6298999067E-02
guidesymcheck> mean and sd:         0.4739459257        0.4115626062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.1408738691        2.1408738691       -3.0089912414
guidesymcheck> mean and sd:         0.4615979232        0.3496146846 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2092 E=    -119.027294785018     steps=  124 RMS= 0.75888E-02 Markov E=    -119.801083571206     t=      131.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2093 E=    -118.532496359491     steps=   87 RMS= 0.76144E-02 Markov E=    -119.801083571206     t=      131.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2094 E=    -119.594929054069     steps=   78 RMS= 0.79644E-02 Markov E=    -119.801083571206     t=      131.6
guidesymopt> initial guidesym value for identity orientation=    -20.00968073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23596421    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42830051     iterations=    31 aa     -1.28888        0.632775         3.21186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33420310     iterations=     8 aa     0.307535         1.75660        0.339263E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09080603     iterations=     8 aa      1.34065       -0.561237         1.24436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91548288     iterations=    18 aa    -0.409721        0.450550         1.48149    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81563312     iterations=    14 aa    -0.998956         1.90913       -0.331011    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43945972     iterations=    20 aa    -0.682906         2.00918        0.914939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50669134     iterations=     8 aa      1.15739        -1.78871        0.811535E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12978748     iterations=     7 aa     -1.29884         2.25524       -0.952785    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23596421     iterations=    10 aa     0.136108       -0.111935         2.80113    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81563312     iterations=    10 aa     0.957852       -0.387587        0.768188    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81563312     iterations=    13 aa      1.76599         2.01885        -1.46879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50669134     iterations=    10 aa    -0.487679        0.886461       -0.117756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42830051     iterations=    18 aa     0.242562        -2.43175        0.737981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01016188     iterations=     9 aa     0.160809        0.319231         1.68736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00676533     iterations=     6 aa    -0.711659         1.45789        -1.65540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16020076     iterations=     7 aa      1.66577       -0.175690        -2.11986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42830051     iterations=    21 aa     -1.02639        -2.08693        0.207256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00676533     iterations=    24 aa    -0.712669E-01     1.89318        -2.24629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33420310     iterations=    11 aa      2.06862        0.450676        -1.56664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42830051     iterations=    11 aa     0.175077        -2.42838        0.713783    
guidesymopt> BEST orientation guidesym value     -20.81563312     for aa     0.9578524117       -0.3875872164        0.7681879838     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5949291     RMS=    0.7964407916E-02
guidesymcheck> mean and sd:         0.4367643935        0.3383882898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5116625536        1.5116625536       -3.4321510034
guidesymcheck> mean and sd:         0.4664247932        0.3940254172 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6848018896        2.4013630454       -3.2637255433
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2095 E=    -118.437523507111     steps=  156 RMS= 0.60652E-02 Markov E=    -119.594929054069     t=      131.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2096 E=    -119.270275161397     steps=  103 RMS= 0.57756E-02 Markov E=    -119.594929054069     t=      131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2097 E=    -119.273497745909     steps=  164 RMS= 0.64140E-02 Markov E=    -119.594929054069     t=      131.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2098 E=    -119.782971596103     steps=   71 RMS= 0.72284E-02 Markov E=    -119.594929054069     t=      131.9
guidesymopt> initial guidesym value for identity orientation=    -19.99427572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04557048    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24949415     iterations=    10 aa     -2.64792        0.440338        0.519389    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61225570     iterations=    41 aa     -1.09973        -3.04391         1.51247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90340423     iterations=     6 aa    -0.973786         2.31962        -1.61533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82802864     iterations=    10 aa     0.939158        -2.09481        0.710318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08722275     iterations=     9 aa    -0.147667         2.38148         1.63905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41435489     iterations=    10 aa     -1.41608         1.78025         1.28672    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61225570     iterations=    11 aa     0.146171        -1.01533        -1.10760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07578656     iterations=     6 aa      2.84603       -0.766547       -0.162259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33809763     iterations=     8 aa     -1.03041       -0.999420        -1.00971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45118463     iterations=    13 aa     0.357866       -0.930868         2.06432    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61225570     iterations=    12 aa     -1.18844         1.82710       -0.194392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43961899     iterations=     7 aa      2.28443       -0.478763        0.637981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07578656     iterations=    12 aa    -0.124119         3.07356        0.330264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20589424     iterations=     9 aa     -2.01149       -0.404481        -1.29587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04557048     iterations=    14 aa     0.586428E-01   -0.133229        -1.80187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40673214     iterations=    14 aa    -0.364978         1.19735         1.92952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99765303     iterations=    10 aa      1.77377         1.31625         1.24124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43310571     iterations=    10 aa      1.48043         1.75894        0.274675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56292114     iterations=    11 aa     0.700755E-02     1.08415        -1.04566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04557048     iterations=    12 aa     0.114537E-01   -0.166187        -2.49203    
guidesymopt> BEST orientation guidesym value     -20.61225570     for aa     -1.099734664        -3.043912982         1.512471038     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7829716     RMS=    0.7228396098E-02
guidesymcheck> mean and sd:         0.4949472610        0.3817823693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5046028678        0.4022295609 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.1458318320        3.3547667477       -3.3347055940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2099 E=    -119.517213246855     steps=   88 RMS= 0.71873E-02 Markov E=    -119.782971596103     t=      132.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2100 E=    -119.421770700743     steps=   87 RMS= 0.69328E-02 Markov E=    -119.782971596103     t=      132.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2101 E=    -119.672975737060     steps=   76 RMS= 0.61155E-02 Markov E=    -119.782971596103     t=      132.1
guidesymopt> initial guidesym value for identity orientation=    -20.17006199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52281910    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82240317     iterations=     9 aa     0.242914         2.31527       -0.920056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06085279     iterations=     8 aa     0.862661        -1.35960        0.693382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48371313     iterations=    15 aa     -1.70667        -1.83712        -1.40087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49314727     iterations=    11 aa    -0.836085        -2.32851        -1.03221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04553591     iterations=    12 aa    -0.511858         1.47280        -1.50950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36604163     iterations=     7 aa     0.472330         1.01942         1.07240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06085279     iterations=    12 aa    -0.722877         1.42779        0.542064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25713415     iterations=     8 aa      2.22051        0.383604        -1.16848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92337971     iterations=     8 aa     -2.60954       -0.117763        0.985021E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04237514     iterations=    12 aa     -1.12945       -0.967564         1.76675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36604163     iterations=    10 aa     0.634420        -1.64479        -2.95270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28697220     iterations=     8 aa    -0.952924        -1.00228       -0.889720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06255074     iterations=     7 aa    -0.507539       -0.786416         2.20044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48371313     iterations=    13 aa    -0.155695         1.06674       -0.734891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25713415     iterations=    12 aa     -1.12082       -0.477494        -1.31941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18723951     iterations=     8 aa     -1.34929        0.875745        -2.54832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52281910     iterations=    10 aa     -1.87071         2.05638        -1.53211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02989785     iterations=     9 aa    -0.224954        0.505588       -0.662288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48371313     iterations=    11 aa      2.40316        0.857956         1.44752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32041066     iterations=    10 aa     0.759204        -2.57475        0.913217    
guidesymopt> BEST orientation guidesym value     -20.82240317     for aa     0.2429138676         2.315270418       -0.9200561870     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6729757     RMS=    0.6115537552E-02
guidesymcheck> mean and sd:         0.4549389508        0.3701520690 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.6012051686        1.6012051686       -3.5198703444
      34        1.6535424990        1.6535424990       -3.0434494651
guidesymcheck> suggest replacing atom       34 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2102 E=     -118.9614580879 steps=   64 RMS= 0.75204E-02                               t=      132.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2103 E=     -119.0024354392 steps=   90 RMS= 0.71520E-02                               t=      132.2
guidesymcheck> mean and sd:         0.4734183088        0.3735376766 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7223136223        3.3758561213       -2.9964588813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2104 E=    -118.865982217536     steps=   86 RMS= 0.62962E-02 Markov E=    -119.672975737060     t=      132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2105 E=    -118.584666830029     steps=   78 RMS= 0.52593E-02 Markov E=    -119.672975737060     t=      132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2106 E=    -119.225531717923     steps=  101 RMS= 0.74268E-02 Markov E=    -119.672975737060     t=      132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2107 E=    -118.428392172117     steps=  103 RMS= 0.59816E-02 Markov E=    -119.672975737060     t=      132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2108 E=    -119.142715312392     steps=  116 RMS= 0.57629E-02 Markov E=    -119.672975737060     t=      132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2109 E=    -119.769041763484     steps=   66 RMS= 0.56441E-02 Markov E=    -119.672975737060     t=      132.5
guidesymopt> initial guidesym value for identity orientation=    -20.08588613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44841003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32538388     iterations=    15 aa      1.60060       -0.652066         2.25000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16263622     iterations=    20 aa     0.690899E-01   -0.458297E-01    0.219101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91733913     iterations=     8 aa    -0.910540E-01     1.45750        0.501472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37338078     iterations=    11 aa     0.293336         1.13798         1.36891    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99932756     iterations=    14 aa     -2.84071       -0.137489       -0.141248    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63920746     iterations=    24 aa     0.939601E-01    -1.03499        -1.17539    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63920746     iterations=    14 aa     0.376293       -0.917915       -0.631109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94228679     iterations=    14 aa     -1.20287         1.96594        -1.23598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07140829     iterations=     9 aa      1.35373        0.601053         1.10301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95371718     iterations=    15 aa    -0.359445         1.91449       -0.166830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96925104     iterations=     8 aa      2.36237       -0.351851        0.156490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16263622     iterations=     9 aa    -0.520913         3.03309       -0.825941E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16263622     iterations=    12 aa      2.67271         1.69414       -0.124725    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63920746     iterations=    18 aa    -0.708914E-01    -1.07509        -1.45751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44841003     iterations=    11 aa      1.01706        0.184965        -1.11738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86394661     iterations=    13 aa      1.22230        0.954429        0.726858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37338078     iterations=    10 aa     0.745720        -1.52612        -2.84270    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63920746     iterations=    17 aa    -0.432822        -1.10419        -2.00244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16788549     iterations=     9 aa     -1.61355        -2.28150        -1.57763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08772807     iterations=     5 aa     0.204896        -1.87803        0.745484    
guidesymopt> BEST orientation guidesym value     -20.63920746     for aa    -0.7089141167E-01    -1.075092497        -1.457511315     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7690418     RMS=    0.5644142447E-02
guidesymcheck> mean and sd:         0.4701805959        0.3459660522 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6192298276        1.6192298276       -3.1572731150
guidesymcheck> mean and sd:         0.4850553553        0.3818054524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6781874703        2.6433144443       -3.5459884986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2110 E=    -119.277306761326     steps=  152 RMS= 0.62584E-02 Markov E=    -119.769041763484     t=      132.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2111 E=    -119.665086542863     steps=   71 RMS= 0.58130E-02 Markov E=    -119.769041763484     t=      132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2112 E=    -119.672058102472     steps=  107 RMS= 0.63773E-02 Markov E=    -119.769041763484     t=      132.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2113 E=    -119.726818817488     steps=   79 RMS= 0.61173E-02 Markov E=    -119.769041763484     t=      132.8
guidesymopt> initial guidesym value for identity orientation=    -20.11882377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38972167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37814440     iterations=     8 aa     0.879701        -1.28115        -2.62934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91046178     iterations=     6 aa    -0.116853        0.553343        -1.04945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37814440     iterations=    18 aa     -1.43753        -1.51820        0.319288    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51005783     iterations=    14 aa      2.10772       -0.714684        0.628812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98857884     iterations=     8 aa      1.90742       -0.646979       -0.880809    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59537654     iterations=     8 aa     0.104545        -1.01786        -1.14416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99471794     iterations=    10 aa     0.787003       -0.835097        -1.71761    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59537654     iterations=     7 aa      1.09064        0.950691         2.77087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39429713     iterations=    14 aa      1.98182        0.794904       -0.230790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80012629     iterations=    11 aa     0.565323         1.63720         1.57944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51005783     iterations=    21 aa    -0.102134         1.03700        -1.08219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30199505     iterations=    13 aa    -0.273953E-01    -1.32292        0.293821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51005783     iterations=    10 aa      2.05793       -0.814717        0.573950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18245407     iterations=     8 aa     0.548192        -3.08222       -0.386040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50622016     iterations=    13 aa     -2.06047        -1.95049         1.23247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93002328     iterations=    12 aa     -1.30609         2.81173       -0.512058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31532919     iterations=    14 aa      2.04568        0.584303       -0.686933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18245407     iterations=     9 aa      1.44464        -2.69284       -0.364210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00501587     iterations=     8 aa      1.06250         2.15609         1.73166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51005783     iterations=    14 aa    -0.867716        -2.25914        -1.13263    
guidesymopt> BEST orientation guidesym value     -20.59537654     for aa     0.1045449503        -1.017862795        -1.144157226     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7268188     RMS=    0.6117256367E-02
guidesymcheck> mean and sd:         0.4641499208        0.3344105051 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.4937690945        1.4937690945       -3.4925336073
      34        1.5434959817        1.5434959817       -3.1255163674
guidesymcheck> suggest replacing atom       34 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2114 E=     -119.0899691053 steps=   92 RMS= 0.79623E-02                               t=      132.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2115 E=     -119.2927008750 steps=   50 RMS= 0.59974E-02                               t=      132.9
guidesymcheck> mean and sd:         0.4808265546        0.3754680866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7272338902        2.4556691966       -3.3808657391
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2116 E=    -119.227109556217     steps=   75 RMS= 0.74239E-02 Markov E=    -119.726818817488     t=      133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2117 E=    -119.013379415246     steps=  105 RMS= 0.68330E-02 Markov E=    -119.726818817488     t=      133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2118 E=    -119.135216466043     steps=   96 RMS= 0.79760E-02 Markov E=    -119.726818817488     t=      133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2119 E=    -119.602036431790     steps=   83 RMS= 0.53122E-02 Markov E=    -119.726818817488     t=      133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2120 E=    -119.254784974466     steps=  170 RMS= 0.55558E-02 Markov E=    -119.726818817488     t=      133.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2121 E=    -118.556208333779     steps=  137 RMS= 0.66407E-02 Markov E=    -119.726818817488     t=      133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2122 E=    -120.122172469038     steps=  122 RMS= 0.62153E-02 Markov E=    -119.726818817488     t=      133.4
guidesymopt> initial guidesym value for identity orientation=    -20.12712963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54278398    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07788755     iterations=     7 aa      1.75070        0.658357        0.156180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74725671     iterations=     8 aa      1.35203       -0.887345        0.807874    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05247182     iterations=    12 aa    -0.484235        -1.07488        -2.07875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09138811     iterations=    16 aa     0.412825        -2.67261        0.707120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94941798     iterations=    12 aa    -0.648720        -1.97923         1.96908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82827367     iterations=     8 aa    -0.372914E-01   -0.661599       -0.294187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58879683     iterations=    13 aa     -1.23127        -1.00630         2.82226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91469543     iterations=    10 aa     0.986457        0.646150        0.918783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05451186     iterations=     9 aa      1.66740        0.677564E-01   -0.866806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40309466     iterations=    16 aa     0.712885        -1.02384         2.32075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11081960     iterations=    23 aa      1.17608       -0.754638       -0.384851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71045967     iterations=    14 aa    -0.346726        0.734066        0.523187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54278398     iterations=    14 aa     0.444395        0.883733        0.560594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09138811     iterations=    11 aa     0.406948        0.463034        0.177206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01163528     iterations=    12 aa      1.58745       -0.777258         2.22405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40309466     iterations=     9 aa      2.42130       -0.478292        -1.12812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05451186     iterations=     7 aa     -1.30982       -0.816987       -0.732111E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97980853     iterations=    16 aa      1.15932       -0.935825       -0.237619    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40309466     iterations=    12 aa      2.32349        -1.30859        -1.35693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58879683     iterations=     8 aa      2.35125         1.04140         1.41421    
guidesymopt> BEST orientation guidesym value     -21.05247182     for aa    -0.4842349165        -1.074875611        -2.078749767     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1221725     RMS=    0.6215302310E-02
guidesymcheck> mean and sd:         0.3966684218        0.3395904021 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4077075868        0.3559714724 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2123 E=    -119.461232306746     steps=  114 RMS= 0.77487E-02 Markov E=    -120.122172469038     t=      133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2124 E=    -119.133606554140     steps=  122 RMS= 0.61887E-02 Markov E=    -120.122172469038     t=      133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2125 E=    -118.900283568487     steps=  127 RMS= 0.69961E-02 Markov E=    -120.122172469038     t=      133.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2126 E=    -120.166712813431     steps=   84 RMS= 0.74379E-02 Markov E=    -120.122172469038     t=      133.7
guidesymopt> initial guidesym value for identity orientation=    -20.10706225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22547965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87930953     iterations=     8 aa      1.34986        0.165728E-02    0.624116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95811335     iterations=     8 aa    -0.407891         1.82840        0.636907    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23982268     iterations=    17 aa      1.23471         1.89929        0.142072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11491556     iterations=    19 aa     0.352773        -1.30253         2.06897    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37076543     iterations=    17 aa     -2.05211         1.56702        -1.30418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11894389     iterations=    21 aa      1.85912        -2.54408        0.356553E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76371074     iterations=    10 aa      1.88103        -1.66175        0.698593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22547965     iterations=    19 aa    -0.690187        0.479600        0.174077    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60366128     iterations=    20 aa    -0.413019E-01    -1.08071        -1.35808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70531044     iterations=     8 aa      2.02052       -0.297216E-01    -1.45175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11894389     iterations=    12 aa      2.52373        -1.89703        0.297784E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37076543     iterations=    27 aa     0.762639        0.592331        0.228225E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23982268     iterations=     7 aa     -1.01271        0.823053E-01    -1.74487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19853430     iterations=     8 aa      1.05465         1.83561        0.269815E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37076543     iterations=    11 aa     -1.32601        -1.74652        0.310413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21586170     iterations=     7 aa     0.479769         1.11619        -2.17541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22547965     iterations=    14 aa    -0.864272        0.151136        0.988542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02560089     iterations=    10 aa    -0.580789       -0.360233        0.156406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11491556     iterations=    16 aa     0.570843         2.07758        0.778273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72491653     iterations=     6 aa      1.25023         1.09605        -1.09937    
guidesymopt> BEST orientation guidesym value     -20.60366128     for aa    -0.4130187658E-01    -1.080710192        -1.358076469     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1667128     RMS=    0.7437931669E-02
guidesymcheck> mean and sd:         0.4543119248        0.3158552597 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4680168584        0.3512470341 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2127 E=    -119.405365328945     steps=  169 RMS= 0.71120E-02 Markov E=    -120.166712813431     t=      133.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2128 E=    -120.858598217839     steps=  140 RMS= 0.75955E-02 Markov E=    -120.166712813431     t=      133.8
guidesymopt> initial guidesym value for identity orientation=    -19.75170946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91060328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75898945     iterations=    13 aa    -0.715775        -2.46935         1.07773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28929791     iterations=    20 aa    -0.556906         2.13555       -0.491229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96643407     iterations=     9 aa    -0.686240        -2.30943        0.802955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71705711     iterations=    22 aa    -0.773900       -0.947356         1.92054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81089566     iterations=     8 aa    -0.822661        0.280601        0.207124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69405990     iterations=    10 aa     0.868405         2.12785       -0.802891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04435270     iterations=     6 aa      1.41227        -2.16882         1.11568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02239843     iterations=    10 aa     0.929592        -2.16541         1.31075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86709337     iterations=    14 aa      1.34056       -0.750061       -0.675399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04435270     iterations=    11 aa     0.836821        0.371547        -1.02659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70947468     iterations=    17 aa    -0.291229         1.76838       -0.483277E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04435270     iterations=     8 aa     -2.44392       -0.175006       -0.892251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95960504     iterations=     8 aa      2.16936       -0.914337        -1.07207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89647300     iterations=     9 aa      2.87017       -0.776590        0.241704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05087611     iterations=     9 aa      2.44043        0.654943         1.03028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95960504     iterations=    10 aa    -0.976021       -0.300252       -0.495621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.44434686     iterations=     6 aa      1.99180       -0.525313        -1.77178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71705711     iterations=    11 aa      1.67249         1.63727         1.07076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95960504     iterations=    12 aa      2.22542       -0.237361       -0.773860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95142692     iterations=     9 aa    -0.894504       -0.995708         1.20618    
guidesymopt> BEST orientation guidesym value     -20.28929791     for aa    -0.5569055582         2.135554680       -0.4912291753     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8585982     RMS=    0.7595480260E-02
guidesymcheck> mean and sd:         0.4808045226        0.3895165837 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0048212719        2.0048212719       -3.6362362210
guidesymcheck> mean and sd:         0.4525997809        0.3802449440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.7187034340        4.7235247060       -3.6362362210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2129 E=    -121.074281397420     steps=   93 RMS= 0.73493E-02 Markov E=    -120.858598217839     t=      133.9
guidesymopt> initial guidesym value for identity orientation=    -19.72184838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53020321    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87076671     iterations=     9 aa    -0.546632       -0.199982       -0.383173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53020321     iterations=    17 aa     0.134711        -1.02896        -1.04445    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53020321     iterations=    11 aa     -1.04798         1.89369       -0.226431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.55577081     iterations=    11 aa      1.61671        -1.03576         1.10787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08602074     iterations=    20 aa    -0.802093       -0.566910       -0.377618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22256414     iterations=    16 aa      1.17300       -0.275901        -1.94373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96782073     iterations=    11 aa      1.63902        -1.30169        0.150352    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53020321     iterations=    19 aa     0.825184       -0.560360        0.500253    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74863847     iterations=    13 aa    -0.485121       -0.859745         1.93685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58705289     iterations=    16 aa      2.89729       -0.685655        0.910674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94859424     iterations=    19 aa     0.773089E-01    0.210537        -1.84938    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53020321     iterations=    10 aa      1.17971        0.536468         2.32190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82159053     iterations=    11 aa      1.38414        0.626405E-01    -1.77263    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53020321     iterations=    10 aa     0.756114       -0.639475        0.307006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08602074     iterations=    18 aa    -0.700236         2.31922         1.11086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89534634     iterations=    10 aa     0.461036        -2.43290       -0.532733    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53020321     iterations=    20 aa      1.16449        0.263562         1.97244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82244635     iterations=    12 aa      1.82527         2.18893         1.35399    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53020321     iterations=     9 aa    -0.429772         2.17210       -0.576661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22256414     iterations=    14 aa     0.814783        -2.27081         1.15479    
guidesymopt> BEST orientation guidesym value     -20.53020321     for aa    -0.4297718237         2.172097337       -0.5766610814     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0742814     RMS=    0.7349273876E-02
guidesymcheck> mean and sd:         0.4209712308        0.3124672483 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.3797844280        1.3797844280       -3.7161148724
      38        1.4201892314        1.4201892314       -3.7686990975
guidesymcheck> suggest replacing atom       38 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2130 E=     -121.0229620467 steps=  162 RMS= 0.72636E-02                               t=      134.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2131 E=     -121.0750523211 steps=   87 RMS= 0.55478E-02                               t=      134.1
guidesymcheck> mean and sd:         0.3860072995        0.2343102714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2132 E=    -120.382436885891     steps=   99 RMS= 0.72762E-02 Markov E=    -121.074281397420     t=      134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2133 E=    -121.074478720414     steps=   67 RMS= 0.77340E-02 Markov E=    -121.074281397420     t=      134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2134 E=    -119.386653874092     steps=   78 RMS= 0.65326E-02 Markov E=    -121.074478720414     t=      134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2135 E=    -120.612026641372     steps=   82 RMS= 0.50215E-02 Markov E=    -121.074478720414     t=      134.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2136 E=    -119.425220176469     steps=  119 RMS= 0.66382E-02 Markov E=    -121.074478720414     t=      134.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2137 E=    -121.074831744678     steps=   85 RMS= 0.55871E-02 Markov E=    -121.074478720414     t=      134.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2138 E=    -119.701213059843     steps=   98 RMS= 0.73704E-02 Markov E=    -121.074831744678     t=      134.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2139 E=    -120.199358423073     steps=  110 RMS= 0.76267E-02 Markov E=    -121.074831744678     t=      134.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2140 E=    -119.737199566832     steps=  104 RMS= 0.75889E-02 Markov E=    -121.074831744678     t=      134.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2141 E=    -120.984041815235     steps=   78 RMS= 0.58049E-02 Markov E=    -121.074831744678     t=      134.6
guidesymopt> initial guidesym value for identity orientation=    -19.79785609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31911398    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08411701     iterations=     9 aa     -1.78429        -2.49999       -0.292136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60322838     iterations=     6 aa     -1.05341        -1.32233        0.962225    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37345169     iterations=    13 aa     0.694022       -0.371602        0.260925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79165897     iterations=     9 aa      1.63422         1.00621        0.538818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80826847     iterations=     7 aa    -0.320385        0.864857        -1.41879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26502733     iterations=    17 aa      1.08883        -1.19829        -2.88679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27177816     iterations=    13 aa     -2.03211         1.03332        0.335952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70758433     iterations=     8 aa     0.287343        -1.73362        -2.48573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08411701     iterations=     9 aa      1.73862        -2.37560       -0.877394E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79165897     iterations=    11 aa      1.60835         1.05750        0.578637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08411701     iterations=    15 aa      2.55078         1.79054        0.308872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31911398     iterations=    10 aa    -0.599999       -0.824513        0.618422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08411701     iterations=    11 aa      1.08340         3.04980        0.270800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31911398     iterations=    10 aa      2.23860       -0.570913       -0.952632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32942862     iterations=     8 aa     0.670515        -2.35147        0.934146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27177816     iterations=    11 aa    -0.251537        -1.01833        -1.89546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71526110     iterations=     8 aa    -0.379741E-01    0.650365       -0.285131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97296351     iterations=    18 aa      1.62054        -1.35435        0.334061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79165897     iterations=    15 aa     0.444076        -2.48036        -1.83428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23007689     iterations=     8 aa     -2.02927        -1.13812       -0.145603E-01
guidesymopt> BEST orientation guidesym value     -20.37345169     for aa     0.6940223822       -0.3716023627        0.2609245203     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9840418     RMS=    0.5804909146E-02
guidesymcheck> mean and sd:         0.4923131118        0.4040639422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.4100675501        2.4100675501       -3.2720255626
guidesymcheck> mean and sd:         0.5143455336        0.4231157612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9716552185        4.3817227686       -3.2720255626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2142 E=    -120.959282087720     steps=  117 RMS= 0.69150E-02 Markov E=    -120.984041815235     t=      134.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.70021158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20449794    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26903865     iterations=    12 aa     0.792416        0.721034         2.56634    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26605487     iterations=    11 aa    -0.301309        0.978357         1.68313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17681884     iterations=    18 aa     0.162283         1.15579         1.05997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69377027     iterations=     5 aa     -1.63598        -1.05400        0.656718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63595430     iterations=    18 aa      1.60145        0.518688         2.36460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16708938     iterations=    14 aa      1.45771       -0.350556        -2.08280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17681884     iterations=    10 aa    -0.296924        -2.09766        0.730787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.54321039     iterations=    13 aa     -1.51421        0.472423         1.35714    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26903865     iterations=    12 aa     0.694400       -0.356862        0.308971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63595430     iterations=     9 aa     -1.59992         1.14929        0.650857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69377027     iterations=    11 aa      1.24622        0.103514       -0.526142E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.26605487     iterations=     9 aa     -2.44486       -0.570151E-01   -0.945728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89347233     iterations=    11 aa    -0.662417        0.959649       -0.215467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67642574     iterations=    11 aa      1.50315        -1.45235        -1.19946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57242532     iterations=     9 aa     0.284485         1.81399         1.74375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91769583     iterations=    14 aa      1.60383         2.80084        0.271005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88783541     iterations=     6 aa     0.973525         2.42685        0.574297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70522408     iterations=    10 aa    -0.698532        -1.70870         2.32651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81945092     iterations=    18 aa     0.689543E-05   -0.126117        0.878206    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.26605487     iterations=    30 aa      1.08191        -1.01262        -3.05437    
guidesymopt> BEST orientation guidesym value     -20.26903865     for aa     0.6943996127       -0.3568615174        0.3089707586     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9592821     RMS=    0.6915018385E-02
guidesymcheck> mean and sd:         0.5057585493        0.4098114679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.3423073489        2.3423073489       -3.3080801564
guidesymcheck> mean and sd:         0.5278257516        0.4515969792 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.9279757012        2.1272893191       -3.1022429759
      27        2.1875713417        4.5298786906       -3.3080801564
guidesymcheck> suggest replacing atom       27 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2143 E=     -119.9228713522 steps=   54 RMS= 0.77833E-02                               t=      134.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2144 E=     -119.7236541647 steps=   55 RMS= 0.79198E-02                               t=      134.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2145 E=    -119.336914232770     steps=  148 RMS= 0.73373E-02 Markov E=    -120.959282087720     t=      134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2146 E=    -119.886506941522     steps=  123 RMS= 0.77355E-02 Markov E=    -120.959282087720     t=      135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2147 E=    -119.790426324034     steps=   91 RMS= 0.72561E-02 Markov E=    -120.959282087720     t=      135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2148 E=    -120.966250876883     steps=   64 RMS= 0.76680E-02 Markov E=    -120.959282087720     t=      135.1
guidesymopt> initial guidesym value for identity orientation=    -19.71694134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19064263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78401683     iterations=    16 aa    -0.909554        0.335015        0.467185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91391498     iterations=     9 aa     -1.58776        0.242109       -0.110535E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96924635     iterations=    11 aa    -0.213646        0.455079E-01     1.67613    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19064263     iterations=    11 aa     -1.69813         2.20904         1.52069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67702726     iterations=    13 aa     0.339332         2.26867         1.58982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82664421     iterations=    11 aa    -0.943105         1.55670        0.890379    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25829790     iterations=    14 aa     0.819630        0.222618       -0.970236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21300998     iterations=     8 aa     0.141521        -2.18723        0.959752    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25829790     iterations=    12 aa     0.210769        0.826687         1.01939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21300998     iterations=    11 aa     0.720592        -2.19313         1.22644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19068916     iterations=    15 aa      1.02951        0.577932         2.38559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83186882     iterations=    10 aa     0.107070       -0.128520         2.59782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25326810     iterations=    11 aa    -0.535215        0.965699         2.12956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82664421     iterations=     7 aa      1.81054       -0.469460         2.16464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19068916     iterations=     8 aa     -1.60886         1.57406        0.197092E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59930285     iterations=    10 aa    -0.333086         2.03551         2.14650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19068916     iterations=     9 aa    -0.283756        -1.02641        -1.93222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61798453     iterations=     6 aa      2.52895        0.916255       -0.430309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81188009     iterations=     9 aa     -2.95735        0.455648        0.233360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19068916     iterations=    14 aa     -1.01393         2.03410       -0.336776    
guidesymopt> BEST orientation guidesym value     -20.25829790     for aa     0.8196297395        0.2226177086       -0.9702363513     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9662509     RMS=    0.7667968456E-02
guidesymcheck> mean and sd:         0.4931375776        0.3189593507 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4807406668        0.2966785411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4269200103        2.5015905365       -3.7408454195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2149 E=    -120.770367416314     steps=   72 RMS= 0.57857E-02 Markov E=    -120.966250876883     t=      135.1
guidesymopt> initial guidesym value for identity orientation=    -19.97592836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43358971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41874701     iterations=     8 aa     -1.05077        0.421529        -1.74272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00223447     iterations=    18 aa     -2.23885        0.624808         1.85198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69026206     iterations=     8 aa    -0.690185        -1.65475         1.33316    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86586284     iterations=     6 aa     -1.22337         1.87652        -1.44858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00223447     iterations=    24 aa      1.51210       -0.775352         1.99417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91850183     iterations=     9 aa      1.15701       -0.482802         1.72967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16245521     iterations=     6 aa     0.320050        0.137473         2.74149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15410586     iterations=     9 aa    -0.149968        0.102520         1.07493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01769322     iterations=     9 aa    -0.679352         1.61567        -1.61576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35247345     iterations=    16 aa     -1.59136         1.76378       -0.223516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30156553     iterations=    18 aa    -0.120609         1.05669       -0.890407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41874701     iterations=     6 aa    -0.891683         1.05340        -2.57470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00223447     iterations=    11 aa     -1.53251         1.32619         1.36605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41874701     iterations=    12 aa    -0.412886       -0.944577         1.06400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72826608     iterations=    14 aa     0.673787        -1.02253        -1.21772    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52769759     iterations=     9 aa     -2.24278        0.216050        -1.10740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15410586     iterations=     8 aa    -0.332813E-01    0.171491       -0.479997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43358971     iterations=     7 aa     -2.33222         1.38782        -1.20689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41874701     iterations=    16 aa     -1.01078        0.685441        -2.11736    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91492108     iterations=     9 aa      1.22059        -1.37272        -2.18543    
guidesymopt> BEST orientation guidesym value     -20.52769759     for aa     -2.242782467        0.2160502387        -1.107396625     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7703674     RMS=    0.5785702167E-02
guidesymcheck> mean and sd:         0.4368612023        0.2771139980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.2988981542        1.2988981542       -3.5323092972
guidesymcheck> mean and sd:         0.4461711750        0.3013235676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.4717599164        1.7550117831       -3.4621194212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2150 E=    -119.118252751220     steps=   98 RMS= 0.63505E-02 Markov E=    -120.770367416314     t=      135.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2151 E=    -119.916950231420     steps=   97 RMS= 0.79189E-02 Markov E=    -120.770367416314     t=      135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2152 E=    -120.152471618003     steps=   60 RMS= 0.74683E-02 Markov E=    -120.770367416314     t=      135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2153 E=    -120.774829148643     steps=  100 RMS= 0.53463E-02 Markov E=    -120.770367416314     t=      135.4
guidesymopt> initial guidesym value for identity orientation=    -19.95963864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21821907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25488132     iterations=    28 aa      2.01027         2.02149         1.33016    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25488132     iterations=    16 aa     0.584867E-01    0.977265        -1.56640    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43963855     iterations=    16 aa      1.21963        0.483966E-02    -1.52583    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27243553     iterations=     9 aa    -0.213738       -0.260137E-01     2.30237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11550727     iterations=     8 aa      1.49930         2.13055        0.361148    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46351122     iterations=    12 aa    -0.794696       -0.499193       -0.419738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11550727     iterations=     8 aa      2.48627        0.653637       -0.164954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25488132     iterations=    19 aa    -0.986399        -2.38890        -1.11250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10146139     iterations=     6 aa     -1.80725        0.861443        0.931058    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46351122     iterations=    17 aa    -0.885488       -0.357921       -0.746288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80478903     iterations=     9 aa      1.82886        0.104248        -1.36129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28150688     iterations=    10 aa      1.07779       -0.783802E-01    -1.78843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27243553     iterations=     9 aa     -3.17348        0.713117       -0.201976    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.46351122     iterations=    10 aa      1.56284         1.56349       -0.204324E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73287003     iterations=     6 aa     -1.59486        0.222611E-01   -0.344918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87208148     iterations=    15 aa     -1.76775        0.435419         1.23396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43963855     iterations=    10 aa      1.17135        0.154157        -1.30441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13606927     iterations=     5 aa     -1.08584        -1.48172       -0.579572    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48763304     iterations=    12 aa     0.366120       -0.722644       -0.972648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10146139     iterations=    10 aa     0.110726        -1.27143       -0.591260    
guidesymopt> BEST orientation guidesym value     -20.48763304     for aa     0.3661198785       -0.7226442928       -0.9726481442     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7748291     RMS=    0.5346265428E-02
guidesymcheck> mean and sd:         0.5197045990        0.4873775795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.4547127153        2.4547127153       -3.4404292419
      16        2.8462069403        2.8462069403       -3.6668099613
guidesymcheck> suggest replacing atom       16 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2154 E=     -118.9956366487 steps=   66 RMS= 0.70079E-02                               t=      135.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2155 E=     -119.9504104656 steps=  130 RMS= 0.75439E-02                               t=      135.5
guidesymcheck> mean and sd:         0.4965121649        0.4479737796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.8195783158        5.6657852561       -3.2007817659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2156 E=    -119.974394092998     steps=   68 RMS= 0.57704E-02 Markov E=    -120.774829148643     t=      135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2157 E=    -118.616399906190     steps=  111 RMS= 0.50296E-02 Markov E=    -120.774829148643     t=      135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2158 E=    -120.650608330940     steps=   94 RMS= 0.56362E-02 Markov E=    -120.774829148643     t=      135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2159 E=    -118.609316317169     steps=   77 RMS= 0.69358E-02 Markov E=    -120.774829148643     t=      135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2160 E=    -119.119252607700     steps=  118 RMS= 0.46533E-02 Markov E=    -120.774829148643     t=      135.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2161 E=    -120.769508285654     steps=   89 RMS= 0.64349E-02 Markov E=    -120.774829148643     t=      135.9
guidesymopt> initial guidesym value for identity orientation=    -20.01485413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35182157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91300011     iterations=     8 aa      1.84626        -1.26470        0.845750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84080926     iterations=     9 aa      1.57736         1.18180         1.99012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13658555     iterations=    10 aa     0.665435E-01     1.33322        0.276873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06415134     iterations=    13 aa     0.569682         1.98048         2.04514    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54096608     iterations=    11 aa     -2.22644       -0.672746E-01   -0.980106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45862978     iterations=     9 aa      2.28508        0.297457       -0.680519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44423965     iterations=    12 aa     0.906392       -0.112719        -1.12562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45862978     iterations=    16 aa    -0.668710         2.39505         1.09824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10316380     iterations=    10 aa     -1.62563         1.09496        0.713950    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55276478     iterations=     8 aa    -0.859794         2.03612       -0.358844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06272330     iterations=     8 aa    -0.430359        -1.00306         2.26889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35182157     iterations=    10 aa      2.29593         1.39446         1.26307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85177202     iterations=    13 aa      2.26552        0.147232         1.81892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54096608     iterations=    16 aa    -0.925234        -1.86217        0.308621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45862978     iterations=    13 aa    -0.214029         2.39037        0.939701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03618272     iterations=    11 aa    -0.648619         2.08978        0.840028E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45862978     iterations=    13 aa      1.30462         1.79790        0.201216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13658555     iterations=     8 aa      1.23922        -1.56766         1.20945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16764545     iterations=     9 aa    -0.644761        0.216221        -1.63424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16012593     iterations=    14 aa     0.755895         2.90128       -0.216063    
guidesymopt> BEST orientation guidesym value     -20.55276478     for aa    -0.8597937808         2.036116072       -0.3588441395     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7695083     RMS=    0.6434925813E-02
guidesymcheck> mean and sd:         0.4903247788        0.3639777957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0562532368        2.0562532368       -3.6896893451
guidesymcheck> mean and sd:         0.4413663626        0.2886501351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7580202236        3.8142734604       -3.6896893451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2162 E=    -119.669313922677     steps=   77 RMS= 0.72883E-02 Markov E=    -120.769508285654     t=      135.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2163 E=    -119.912489276683     steps=  124 RMS= 0.49788E-02 Markov E=    -120.769508285654     t=      136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2164 E=    -120.219288109367     steps=  110 RMS= 0.69900E-02 Markov E=    -120.769508285654     t=      136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2165 E=    -119.470175370536     steps=   99 RMS= 0.74407E-02 Markov E=    -120.769508285654     t=      136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2166 E=    -119.917827935787     steps=   75 RMS= 0.77125E-02 Markov E=    -120.769508285654     t=      136.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2167 E=    -120.419973872040     steps=   78 RMS= 0.61730E-02 Markov E=    -120.769508285654     t=      136.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2168 E=    -120.354455658221     steps=   74 RMS= 0.79329E-02 Markov E=    -120.769508285654     t=      136.2
guidesymopt> initial guidesym value for identity orientation=    -19.80693942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40681783    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39649197     iterations=     9 aa     -2.26370       -0.306187       -0.869511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06521129     iterations=     9 aa    -0.700505       -0.855337         1.53053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85263333     iterations=     9 aa    -0.269802         1.36247       -0.196464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97628251     iterations=    10 aa    -0.424361E-02    0.250643         1.24273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15717278     iterations=     9 aa     0.102596         1.09731        -2.21721    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53021442     iterations=    19 aa     -2.42585       -0.467195        0.719039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36063121     iterations=     9 aa     0.820583E-01    -1.07940         1.56502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86977693     iterations=     9 aa     0.926932         1.25312       -0.578748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94828511     iterations=    11 aa    -0.954556E-01    0.124093       -0.816582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45076977     iterations=    12 aa      2.19190       -0.342206        0.843220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88702420     iterations=    21 aa      1.83706       -0.694870E-02    -2.12220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88702420     iterations=    14 aa     0.720260         1.22621       -0.509470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76547548     iterations=     7 aa    -0.130212E-01     1.74847         2.34825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15717278     iterations=    10 aa    -0.587868        -2.61617        -1.20762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97090741     iterations=    12 aa      1.28735        -1.26021       -0.985420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39649197     iterations=    19 aa     0.143613         1.03048        0.955406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15300333     iterations=    15 aa      1.11971        -1.55483       -0.446310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39649197     iterations=    14 aa     0.453184E-01     1.05757         1.12848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89947019     iterations=     9 aa      1.54266       -0.153342         1.72658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43890465     iterations=     9 aa      2.18610        0.339321       -0.475835    
guidesymopt> BEST orientation guidesym value     -20.53021442     for aa     -2.425854329       -0.4671951022        0.7190387477     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3544557     RMS=    0.7932880868E-02
guidesymcheck> mean and sd:         0.4511491811        0.3860603290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.4601048005        2.4601048005       -3.5925091297
guidesymcheck> mean and sd:         0.4554169247        0.3685061120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.1583143221        4.6184191226       -3.5925091297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2169 E=    -119.457682989876     steps=  173 RMS= 0.49094E-02 Markov E=    -120.354455658221     t=      136.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2170 E=    -120.413148679575     steps=   69 RMS= 0.57282E-02 Markov E=    -120.354455658221     t=      136.4
guidesymopt> initial guidesym value for identity orientation=    -19.85600326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40060586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84836858     iterations=    14 aa    -0.516525        -2.70253        0.398400    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40060586     iterations=     9 aa      1.04357       -0.483459        -2.24315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91165172     iterations=     7 aa     0.132881E-01   -0.413356         2.21096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92994487     iterations=    16 aa    -0.381431        0.217233         3.00313    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61745773     iterations=     8 aa     -1.51081        0.212302         2.38705    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66551197     iterations=    12 aa     -1.68988        -2.37764         1.53926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40245644     iterations=    10 aa    -0.436719       -0.863816        0.563635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40060586     iterations=    12 aa     0.553005        0.711138        0.221445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46646392     iterations=    11 aa    -0.666142        0.558639        0.173299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02952716     iterations=    20 aa    -0.726612        -1.64156         1.93934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87079046     iterations=     8 aa     0.537995E-01    -1.57040         2.03070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40060586     iterations=    18 aa     0.130057E-01    0.987395         1.42020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61745773     iterations=     6 aa    -0.971823        0.791126         1.49074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26482680     iterations=    19 aa     -1.87049         1.63375        0.243500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46646392     iterations=    19 aa      1.83694        -1.34856        0.165311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61745773     iterations=     7 aa    -0.503340         1.03549        0.729358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46646392     iterations=     9 aa    -0.556611        0.667610       -0.159976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92632364     iterations=     8 aa     0.652109E-01   -0.832998E-01    -1.48031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91895289     iterations=     8 aa     -1.45852        0.507083         1.41705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05588160     iterations=     6 aa     0.135482        0.842207       -0.931418    
guidesymopt> BEST orientation guidesym value     -20.66551197     for aa     -1.689884895        -2.377635089         1.539257762     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4131487     RMS=    0.5728232225E-02
guidesymcheck> mean and sd:         0.4404488404        0.3372620331 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.4770388478        1.4770388478       -3.1909828357
      19        1.5788459059        1.5788459059       -3.7001440981
guidesymcheck> suggest replacing atom       19 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2171 E=     -119.4327785601 steps=   73 RMS= 0.75115E-02                               t=      136.5
guidesymcheck> suggest replacing atom       31 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2172 E=     -120.1056139778 steps=   85 RMS= 0.68712E-02                               t=      136.5
guidesymcheck> mean and sd:         0.4627876682        0.4016494737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.4931465983        3.8325463071       -3.5584533153
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2173 E=    -119.846855262295     steps=   85 RMS= 0.57945E-02 Markov E=    -120.413148679575     t=      136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2174 E=    -120.317270620831     steps=  121 RMS= 0.79947E-02 Markov E=    -120.413148679575     t=      136.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2175 E=    -120.409042151940     steps=   66 RMS= 0.70329E-02 Markov E=    -120.413148679575     t=      136.7
guidesymopt> initial guidesym value for identity orientation=    -19.85832885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54095434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99464976     iterations=    19 aa      1.65313         2.35842        0.139591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64967011     iterations=    12 aa     0.443805         1.03438       -0.821264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37597063     iterations=    14 aa    -0.196080         2.44380         1.13727    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75555109     iterations=    18 aa    -0.465822        -1.13823        -2.12933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12901729     iterations=    10 aa      1.30371         1.40826         1.32246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23517984     iterations=    11 aa     0.776414        0.905871       -0.394407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40716820     iterations=     7 aa    -0.400287         1.03928         2.12765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86554336     iterations=    10 aa     -1.90257        0.683763        -1.84501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40554699     iterations=     8 aa     0.571575         1.01506        0.626611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86081998     iterations=    11 aa      1.64925        0.714199E-01     1.97506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09139234     iterations=    11 aa    -0.955062       -0.156101        0.202961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93661791     iterations=    11 aa     0.892004        -1.64914        -1.73663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09139234     iterations=     7 aa    -0.127708        -1.34376         2.54656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54095434     iterations=     8 aa     0.788131        0.991274        -2.69796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23380061     iterations=    11 aa     -1.16572       -0.318586         2.80587    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75555109     iterations=    25 aa     0.377458       -0.934159       -0.749963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35022847     iterations=     6 aa     -2.61574        0.726543E-01    0.527615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37597063     iterations=    14 aa    -0.339535         2.45972         1.18480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69474651     iterations=    15 aa     0.330561        -2.12849       -0.590199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12901729     iterations=    11 aa    -0.837112        -1.52335         1.85022    
guidesymopt> BEST orientation guidesym value     -20.75555109     for aa    -0.4658217687        -1.138231555        -2.129334815     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4090422     RMS=    0.7032900243E-02
guidesymcheck> mean and sd:         0.4413802080        0.3943120406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.4214490193        2.4214490193       -3.5649612698
guidesymcheck> mean and sd:         0.4177375174        0.3287557046 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      16        1.4059315731        3.8273805924       -3.5649612698
      31        1.4333895847        2.5796223112       -3.2711392591
      19        1.5449267411        1.7416308262       -3.7085166040
guidesymcheck> suggest replacing atom       19 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2176 E=     -119.5542263801 steps=  138 RMS= 0.76705E-02                               t=      136.8
guidesymcheck> suggest replacing atom       16 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2177 E=     -118.6862996459 steps=   71 RMS= 0.79248E-02                               t=      136.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2178 E=    -118.940573253542     steps=  153 RMS= 0.74201E-02 Markov E=    -120.409042151940     t=      136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2179 E=    -120.648642659907     steps=   70 RMS= 0.73161E-02 Markov E=    -120.409042151940     t=      137.0
guidesymopt> initial guidesym value for identity orientation=    -19.99885336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75457979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75457979     iterations=    15 aa    -0.550954         2.13900       -0.533018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81848906     iterations=    11 aa     -1.36045        0.580618         1.23464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80619581     iterations=    19 aa     -1.95862         1.58915         1.77693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76600032     iterations=    14 aa      1.52000         1.35114       -0.591239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01805272     iterations=     5 aa      1.54604         1.00873        0.597460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90278006     iterations=     8 aa     -2.37493         2.13724        0.410296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48742548     iterations=     9 aa     0.781902        -2.42094         1.02219    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75457979     iterations=    13 aa     -1.44384         1.60507        0.146122E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48742548     iterations=    11 aa    -0.336674        -2.34417        0.627417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90311123     iterations=    13 aa     0.339187        0.408792        0.575722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92733375     iterations=     6 aa      1.56632       -0.160159         1.76672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55643540     iterations=    11 aa    -0.751114       -0.596223       -0.135542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55643540     iterations=    21 aa    -0.982338E-01    -1.03842         1.34213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27432561     iterations=    15 aa    -0.234579E-01     1.07893        -2.04663    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75457979     iterations=    27 aa     -1.51542        -2.68618         1.55746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61387809     iterations=     7 aa     -1.22957        -2.10448        -1.27275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01805272     iterations=    13 aa    -0.646236        -1.40031         1.62535    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75457979     iterations=    28 aa      1.10973        0.280777E-01     1.59376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61387809     iterations=    18 aa     0.112445E-01     1.10308        -1.17044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48742548     iterations=     7 aa     0.685749        0.521173       -0.300749    
guidesymopt> BEST orientation guidesym value     -20.75457979     for aa    -0.5509540216         2.139003306       -0.5330182258     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6486427     RMS=    0.7316121376E-02
guidesymcheck> mean and sd:         0.4193811981        0.3350498408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8775716427        1.8775716427       -3.6658609356
guidesymcheck> mean and sd:         0.3916194290        0.2716350119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.2498856545        2.4710556106       -3.3741347067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2180 E=    -119.799908235024     steps=  121 RMS= 0.55616E-02 Markov E=    -120.648642659907     t=      137.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2181 E=    -119.114257844430     steps=   76 RMS= 0.64434E-02 Markov E=    -120.648642659907     t=      137.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2182 E=    -120.229279900140     steps=   86 RMS= 0.77260E-02 Markov E=    -120.648642659907     t=      137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2183 E=    -119.855932756540     steps=   70 RMS= 0.76659E-02 Markov E=    -120.648642659907     t=      137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2184 E=    -118.950682171055     steps=   89 RMS= 0.58814E-02 Markov E=    -120.648642659907     t=      137.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2185 E=    -119.920016878542     steps=   75 RMS= 0.57008E-02 Markov E=    -120.648642659907     t=      137.3
guidesymopt> initial guidesym value for identity orientation=    -19.85538853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14456611    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06067199     iterations=     7 aa    -0.126799        -1.34092         1.97069    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52913614     iterations=    12 aa    -0.322921         1.00092       -0.567221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87004398     iterations=    10 aa     0.220643        -1.63530        0.223550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24071477     iterations=     9 aa     -1.22938        -1.67745        0.174795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86177348     iterations=    14 aa     -2.78879        -1.39417        0.136907E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89341062     iterations=    12 aa    -0.793823         1.24156        -1.22612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89341062     iterations=     8 aa      1.37900        -1.19986       -0.647151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33841960     iterations=    25 aa      2.21861        0.491293       -0.524546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73517103     iterations=     7 aa    -0.316636        0.286621        -2.26422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13961129     iterations=    30 aa     0.455889       -0.875308       -0.192823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71342079     iterations=     9 aa     0.464792        -1.29492        -1.71521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60138390     iterations=    12 aa     0.956550        0.784793        -1.17861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28208270     iterations=    17 aa     -1.31683         2.00167        0.589682E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28208270     iterations=     9 aa     0.724453       -0.328489         1.19040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87004398     iterations=    14 aa    -0.312843         1.47366        0.356739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72370078     iterations=    15 aa     0.300549         1.44055        0.179300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91576745     iterations=     8 aa      1.38180        -1.26509       -0.133835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13961129     iterations=     8 aa     0.720948         2.23135       -0.984155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71441775     iterations=    14 aa      1.50478       -0.725458        -1.73748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13961129     iterations=    19 aa      1.23398        0.404544         2.33275    
guidesymopt> BEST orientation guidesym value     -20.52913614     for aa    -0.3229214352         1.000922876       -0.5672208433     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9200169     RMS=    0.5700757048E-02
guidesymcheck> mean and sd:         0.4865442279        0.3711636237 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4988880664        0.3890535374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2186 E=    -118.987550646396     steps=  104 RMS= 0.78893E-02 Markov E=    -119.920016878542     t=      137.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2187 E=    -119.817355538584     steps=   72 RMS= 0.68128E-02 Markov E=    -119.920016878542     t=      137.4
guidesymopt> initial guidesym value for identity orientation=    -19.81919554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47524134    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47524134     iterations=    16 aa     0.913430       -0.223845        0.941173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05296766     iterations=     7 aa    -0.292138       -0.645048E-02     2.24029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42893134     iterations=    31 aa     0.146880E-01     2.41768        -3.77132    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58453133     iterations=    12 aa     0.492204         1.13991        -1.86322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96263007     iterations=     9 aa     -1.70632         1.25352         1.73601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94553867     iterations=    10 aa     0.481257         1.52576        -2.03117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31180933     iterations=     8 aa      1.22535       -0.646495        -2.19299    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72661008     iterations=     9 aa    -0.600924        -2.16539         1.34218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96263007     iterations=     8 aa     0.455886        -1.43471         1.02820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31180933     iterations=    12 aa     0.765427        0.762225        0.337637E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58453133     iterations=    18 aa      2.30506        0.264245E-02     1.06890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47524134     iterations=    13 aa     -1.49479        -2.62461         1.42625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31180933     iterations=    14 aa     -1.19888        -1.68697        0.232364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06525808     iterations=    13 aa    -0.594450         1.87112        -1.64568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31180933     iterations=     9 aa     -2.12875         1.28553        -1.43967    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58453133     iterations=     7 aa      2.26012       -0.188680        0.982648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96263007     iterations=    13 aa     -1.74521       -0.104683        -1.88349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94571814     iterations=    19 aa     0.388992        0.110397        -1.56148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59542395     iterations=     7 aa     0.904203        -1.33273       -0.171115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42893134     iterations=    12 aa     -2.24536         1.90102         1.36480    
guidesymopt> BEST orientation guidesym value     -20.58453133     for aa      2.260116668       -0.1886802127        0.9826475981     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8173555     RMS=    0.6812829626E-02
guidesymcheck> mean and sd:         0.4646640787        0.3515796421 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4673274176        0.3454006715 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2188 E=    -120.477617380019     steps=   88 RMS= 0.68353E-02 Markov E=    -119.817355538584     t=      137.5
guidesymopt> initial guidesym value for identity orientation=    -19.71089537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99351586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37783160     iterations=     9 aa      2.08267        0.954306       -0.366495    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62149017     iterations=    10 aa     -1.31164       -0.349536         2.11575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.48524207     iterations=    10 aa      1.30167       -0.793065        0.520116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58125670     iterations=    13 aa     0.447200        -1.58704         1.63927    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62149017     iterations=    13 aa     -1.26074       -0.753762E-01     1.77766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76522210     iterations=    13 aa    -0.655238        0.202274        -2.38203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06524266     iterations=    11 aa     0.447600       -0.595266        0.152761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24495906     iterations=    12 aa      1.35448         2.31107        -1.22160    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62149017     iterations=    19 aa      1.48949        0.853087        -2.85071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06524266     iterations=    15 aa     0.842618       -0.960372E-01     1.69272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02904830     iterations=    10 aa     0.351157         2.34765        -2.14267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75853874     iterations=    10 aa    -0.432104E-02   -0.300476        -1.59796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02904830     iterations=    17 aa     0.941892        -1.32705        -1.34967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75853874     iterations=    10 aa     -2.89463        0.369947        0.240420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24449407     iterations=     9 aa     -2.28275       -0.360157       -0.603289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99351586     iterations=    16 aa    -0.820965       -0.361717         1.52677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.48524207     iterations=     8 aa     -1.43955        0.838108        0.524663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02904830     iterations=    12 aa     0.559344        -1.68214        -1.78551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24449407     iterations=    13 aa    -0.655847        -2.21314        0.592539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24449407     iterations=    10 aa     -2.38613        0.391152       -0.909280    
guidesymopt> BEST orientation guidesym value     -20.62149017     for aa     -1.260744368       -0.7537624229E-01     1.777662998     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4776174     RMS=    0.6835328036E-02
guidesymcheck> mean and sd:         0.4918793548        0.4177408326 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9561415273        1.9561415273       -3.7687512193
guidesymcheck> mean and sd:         0.5039259745        0.4505955503 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.9522344568        2.6702254563       -3.6106045048
      16        2.1127829060        4.0689244333       -3.7687512193
guidesymcheck> suggest replacing atom       16 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2189 E=     -119.9761861452 steps=  162 RMS= 0.77504E-02                               t=      137.6
guidesymcheck> suggest replacing atom       17 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2190 E=     -119.1655276272 steps=   71 RMS= 0.79445E-02                               t=      137.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2191 E=    -118.296771422795     steps=   87 RMS= 0.69889E-02 Markov E=    -120.477617380019     t=      137.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2192 E=    -118.440709808981     steps=  171 RMS= 0.77820E-02 Markov E=    -120.477617380019     t=      137.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2193 E=    -120.595869515515     steps=   79 RMS= 0.73893E-02 Markov E=    -120.477617380019     t=      137.9
guidesymopt> initial guidesym value for identity orientation=    -19.68304286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59165254    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59165254     iterations=     8 aa     -1.08658        -2.11526        -1.27679    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36020373     iterations=    12 aa     -2.30004       -0.342389       -0.495503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03055291     iterations=     9 aa     -3.24924        0.399899       -0.319209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59165254     iterations=     8 aa     -1.30434       -0.508035         2.26216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86875490     iterations=     8 aa     0.448955        0.980739E-01    -1.56438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79140434     iterations=     6 aa      1.67306        0.360845        0.174008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83454108     iterations=    13 aa      2.11381        0.254973        -1.43852    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59165254     iterations=    14 aa     -1.90749        -1.78917        -1.54690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32935135     iterations=    20 aa      1.98198         2.03181        -1.30095    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59165254     iterations=    14 aa     0.393952E-01     1.15346        -1.23055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32935135     iterations=    15 aa     -1.18937        -2.98122         1.34573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36020373     iterations=    14 aa     0.941421       -0.472336        -2.01954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45018649     iterations=    13 aa      1.58449        -2.61406        -1.36000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93527673     iterations=     9 aa     0.141576        0.526323        -1.22125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32935135     iterations=     9 aa     -1.77253         1.44147        0.118465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45018649     iterations=    24 aa     -1.00071        0.460309        -2.25687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03055291     iterations=     8 aa     -1.25094        -2.71248       -0.300217    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59165254     iterations=    21 aa    -0.651605        0.852179        0.694956E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45018649     iterations=    11 aa     0.420847E-01   -0.958699         1.53347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09948835     iterations=     9 aa     -1.09536        -1.61090         1.57766    
guidesymopt> BEST orientation guidesym value     -20.59165254     for aa     -1.907489189        -1.789172365        -1.546895963     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5958695     RMS=    0.7389294588E-02
guidesymcheck> mean and sd:         0.5054404296        0.4301654593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8856700535        1.8856700535       -3.7099432482
guidesymcheck> mean and sd:         0.4903485706        0.3944173028 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7935225762        3.6791926297       -3.7099432482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2194 E=    -118.781271731786     steps=   78 RMS= 0.79994E-02 Markov E=    -120.595869515515     t=      138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2195 E=    -119.209254462460     steps=   87 RMS= 0.58413E-02 Markov E=    -120.595869515515     t=      138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2196 E=    -118.731476656566     steps=   99 RMS= 0.66934E-02 Markov E=    -120.595869515515     t=      138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2197 E=    -120.594522305932     steps=   62 RMS= 0.76886E-02 Markov E=    -120.595869515515     t=      138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2198 E=    -119.632252271895     steps=   70 RMS= 0.78666E-02 Markov E=    -120.594522305932     t=      138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2199 E=    -119.462687375548     steps=   99 RMS= 0.74286E-02 Markov E=    -120.594522305932     t=      138.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2200 E=    -120.020055758408     steps=   80 RMS= 0.63821E-02 Markov E=    -120.594522305932     t=      138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2201 E=    -119.343888296378     steps=   80 RMS= 0.67538E-02 Markov E=    -120.594522305932     t=      138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2202 E=    -119.770321543738     steps=  117 RMS= 0.63883E-02 Markov E=    -120.594522305932     t=      138.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2203 E=    -119.512381418759     steps=   56 RMS= 0.79220E-02 Markov E=    -120.594522305932     t=      138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2204 E=    -120.588301824205     steps=   63 RMS= 0.77881E-02 Markov E=    -120.594522305932     t=      138.4
guidesymopt> initial guidesym value for identity orientation=    -19.77626998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64753145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23661898     iterations=    20 aa      2.91200         1.22107        -1.34698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23661898     iterations=    20 aa      1.41192         2.27725        -1.17898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20540512     iterations=    11 aa     0.511136       -0.535753        0.414331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95094697     iterations=     9 aa    -0.372803        0.508797         2.49404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40420687     iterations=    16 aa    -0.433036         1.05869         2.35631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27963760     iterations=    19 aa      1.13678         1.80197        0.383417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00458708     iterations=    12 aa    -0.544576        0.639272       -0.995467    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64753145     iterations=    13 aa    -0.415175        -2.20089       -0.997463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83622519     iterations=     7 aa     0.172186        -1.84216       -0.233854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84357099     iterations=     9 aa      1.72840        0.229137        0.533051E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01719743     iterations=    13 aa    -0.783163E-02    0.233935       -0.956707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06556389     iterations=     8 aa      1.21130        -1.28449         1.09958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23661898     iterations=    14 aa     0.273629         2.43931       -0.851964    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64753145     iterations=     8 aa     0.580129         1.17224        -1.98193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40420687     iterations=    14 aa     -2.38542        0.638667       -0.927053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91990658     iterations=    14 aa     -2.08811         2.01109        0.889490E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23661898     iterations=     9 aa     -2.28990        -1.49214         1.22521    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64753145     iterations=    10 aa     0.295629         1.18278        -1.61483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06556389     iterations=    13 aa      2.14792        0.323559E-01    -2.30817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40420687     iterations=    14 aa     -2.39674        0.349671       -0.825539    
guidesymopt> BEST orientation guidesym value     -20.64753145     for aa     0.2956294079         1.182784762        -1.614831755     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5883018     RMS=    0.7788120894E-02
guidesymcheck> mean and sd:         0.5025834504        0.3938229501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4882471868        0.3908773753 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2205 E=    -120.584628636924     steps=   60 RMS= 0.61493E-02 Markov E=    -120.588301824205     t=      138.5
guidesymopt> initial guidesym value for identity orientation=    -19.78169814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41884065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05137256     iterations=    10 aa      1.37675        -1.20937         1.46386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96718757     iterations=    10 aa     -1.81149         1.62861         1.52923    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43833592     iterations=    11 aa     -2.06150       -0.967218       -0.237713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03709014     iterations=    16 aa      1.70566         2.75789        0.308672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02302781     iterations=    13 aa    -0.131914        0.125644        -1.39372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11454289     iterations=    13 aa     -1.03830       -0.271794       -0.238005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02302781     iterations=    12 aa      1.48290        -2.65763       -0.215206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08084025     iterations=     8 aa     -2.13774       -0.345659        -1.99544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73573431     iterations=     7 aa      1.58013       -0.322753         2.19844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23355524     iterations=    17 aa      1.09829         1.02760         2.81600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11454289     iterations=    12 aa     0.907475         2.01168        0.900665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98822291     iterations=    15 aa      2.22251        -1.51378        0.391915    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43833592     iterations=    10 aa     0.702034        0.523411       -0.429058E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84890461     iterations=     9 aa    -0.138694         1.28120       -0.258855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25241430     iterations=    19 aa     -2.19695         1.13058        0.483545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23355524     iterations=    21 aa    -0.105798         2.26381       -0.757609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23734804     iterations=    19 aa    -0.929611E-01     2.39295       -0.713624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06799347     iterations=    11 aa      1.37661       -0.575218       -0.452042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93175103     iterations=    10 aa     -2.83996        -1.16261        0.372173    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.43833592     iterations=     8 aa     0.928609        0.466764E-01    -1.14337    
guidesymopt> BEST orientation guidesym value     -20.43833592     for aa     0.9286094577        0.4667640785E-01    -1.143365375     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5846286     RMS=    0.6149349914E-02
guidesymcheck> mean and sd:         0.4991089414        0.4207875882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.4402393967        2.4402393967       -3.7042506303
guidesymcheck> mean and sd:         0.5300684892        0.4551036539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.7027539012        5.1429932980       -3.7042506303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2206 E=    -120.584187969997     steps=   66 RMS= 0.74828E-02 Markov E=    -120.584628636924     t=      138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2207 E=    -119.069310230163     steps=   89 RMS= 0.53023E-02 Markov E=    -120.584187969997     t=      138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2208 E=    -120.286031060167     steps=   83 RMS= 0.64285E-02 Markov E=    -120.584187969997     t=      138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2209 E=    -119.452366088097     steps=  111 RMS= 0.75830E-02 Markov E=    -120.584187969997     t=      138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2210 E=    -119.988480514292     steps=   76 RMS= 0.78859E-02 Markov E=    -120.584187969997     t=      138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2211 E=    -120.016616374723     steps=  109 RMS= 0.73561E-02 Markov E=    -120.584187969997     t=      138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2212 E=    -120.184665262319     steps=   83 RMS= 0.64472E-02 Markov E=    -120.584187969997     t=      138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2213 E=    -120.585403498796     steps=   59 RMS= 0.61645E-02 Markov E=    -120.584187969997     t=      138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2214 E=    -119.348487085854     steps=   93 RMS= 0.68725E-02 Markov E=    -120.585403498796     t=      139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2215 E=    -120.830798433583     steps=  164 RMS= 0.39134E-02 Markov E=    -120.585403498796     t=      139.1
guidesymopt> initial guidesym value for identity orientation=    -19.68032716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62476722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90377050     iterations=    19 aa     -1.08176        -1.32676       -0.745573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45328680     iterations=    13 aa     -1.54873        -2.70605         1.25325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78507188     iterations=    17 aa     -1.20736         1.52695         1.52154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45328680     iterations=     9 aa     0.133597         2.48937       -0.762492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90377050     iterations=     7 aa      2.05057       -0.727345         1.97304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45328680     iterations=     7 aa     0.945973E-01   -0.844903        -1.23296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47847683     iterations=    11 aa     -1.04975        0.309174        -1.84495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44921585     iterations=    13 aa    -0.855625E-01    -2.13750       -0.850257    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62476722     iterations=    12 aa     -2.18212       -0.731659       -0.407417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45328680     iterations=    15 aa     0.375252       -0.710492       -0.527551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90377050     iterations=     9 aa     -1.10099        -1.31477       -0.764968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45328680     iterations=    12 aa     -1.83685         1.46850        0.129455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99827852     iterations=    20 aa      1.89512       -0.445140       -0.467671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47847683     iterations=    13 aa    -0.934978       -0.231989       -0.882565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77725953     iterations=     8 aa     -1.76090        0.518949        0.171884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45328680     iterations=    17 aa    -0.414620         2.38775       -0.567246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18331645     iterations=     8 aa      1.67664        -1.44550        0.840407E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70039216     iterations=    10 aa     0.276735       -0.529200         1.80112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44921585     iterations=    13 aa      2.26199         1.01450         1.50492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90377050     iterations=    10 aa     -1.39714        -1.09440        -1.06983    
guidesymopt> BEST orientation guidesym value     -20.62476722     for aa     -2.182118817       -0.7316586870       -0.4074171188     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8307984     RMS=    0.3913385690E-02
guidesymcheck> mean and sd:         0.4683917642        0.3276437437 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5186098742        1.5186098742       -3.7668189491
guidesymcheck> mean and sd:         0.4690572928        0.3614448514 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9912204808        2.9494974735       -3.8185496543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2216 E=    -120.656696389459     steps=   98 RMS= 0.77066E-02 Markov E=    -120.830798433583     t=      139.2
guidesymopt> initial guidesym value for identity orientation=    -19.74108779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47598742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97250323     iterations=    13 aa     0.947240E-01    0.375944        0.380215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39633105     iterations=    16 aa     0.691159E-01    -1.01653         1.61473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40899073     iterations=    19 aa     0.736423        -1.06330        -2.50429    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12283102     iterations=     8 aa     -1.14642        -1.31479       -0.726180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90607282     iterations=    12 aa      1.77454       -0.202040        -1.54177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88658842     iterations=     7 aa    -0.445514         1.90006        -1.17218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90607282     iterations=    14 aa     0.780044E-01     1.63544        0.982721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39633105     iterations=    17 aa    -0.930322       -0.185402        -1.05518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03888271     iterations=    12 aa    -0.917863       -0.887333        -2.07174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36607272     iterations=     9 aa     -1.84819         1.29962        0.212230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37035949     iterations=    12 aa     -1.33442       -0.705862         2.42948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40690444     iterations=    19 aa     -2.55340       -0.389630        0.734596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10116843     iterations=     6 aa     0.930729E-01    0.278499        -1.65803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40899073     iterations=    14 aa     -1.98205         1.46429        -1.09248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37035949     iterations=    15 aa    -0.948065        0.598648        0.637348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37035949     iterations=     9 aa     0.447016         1.20839        -1.77569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06179058     iterations=    11 aa     0.734061         1.36634        -1.35171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90607282     iterations=     8 aa     0.774959        -1.71335         1.64270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40690444     iterations=     8 aa    -0.765457       -0.819949        -3.00535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10116843     iterations=    14 aa    -0.516074E-01    0.260200       -0.628196    
guidesymopt> BEST orientation guidesym value     -20.47598742     for aa     -1.763081873        -1.400051772       -0.3307854695E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6566964     RMS=    0.7706572644E-02
guidesymcheck> mean and sd:         0.5277264770        0.4169165889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0129758697        2.0129758697       -3.2768855670
guidesymcheck> mean and sd:         0.5173842223        0.4163724834 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.9388944682        2.8195440047       -3.8311255144
      60        1.9555751536        2.0915478662       -3.5347849467
guidesymcheck> suggest replacing atom       60 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2217 E=     -118.8659760020 steps=   77 RMS= 0.72743E-02                               t=      139.2
guidesymcheck> suggest replacing atom       27 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2218 E=     -119.6905566985 steps=   85 RMS= 0.72764E-02                               t=      139.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2219 E=    -119.769856070410     steps=   70 RMS= 0.57311E-02 Markov E=    -120.656696389459     t=      139.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2220 E=    -119.126388206489     steps=  116 RMS= 0.73174E-02 Markov E=    -120.656696389459     t=      139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2221 E=    -120.348353642123     steps=  132 RMS= 0.79336E-02 Markov E=    -120.656696389459     t=      139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2222 E=    -120.391281947623     steps=   89 RMS= 0.66843E-02 Markov E=    -120.656696389459     t=      139.5
guidesymopt> initial guidesym value for identity orientation=    -19.89020105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17655912    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91475981     iterations=    12 aa      1.05249        -2.41471         1.21126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26512418     iterations=    10 aa    -0.770754       -0.701039        0.857110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62073756     iterations=     9 aa     -2.25925        0.691707        0.542995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62073756     iterations=    13 aa     -1.12746         2.01641       -0.231173    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62552369     iterations=    15 aa      2.11683       -0.976684        -1.09620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16986351     iterations=     7 aa    -0.342827        -2.78695        0.205098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92620085     iterations=     8 aa      1.57175        0.898846E-01     1.27622    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91475981     iterations=    16 aa     0.966524       -0.728475E-02    -1.30338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09608624     iterations=     8 aa    -0.956272         2.07082        -1.72778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00321806     iterations=    12 aa     -2.03561        -1.70589        0.481282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62552369     iterations=    25 aa    -0.982237        0.944393        -2.30939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09608624     iterations=     7 aa     0.327516        -2.39431         1.87552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04314931     iterations=    10 aa     0.647319E-01    0.610899        -1.10153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62073756     iterations=    15 aa     0.858876         2.41129        -1.00996    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91475981     iterations=     8 aa     0.862054        0.297851       -0.674307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18840935     iterations=    11 aa    -0.167096        0.109772         1.23305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62552369     iterations=    23 aa      2.19141       -0.397204       -0.834943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64793683     iterations=    14 aa      1.25182        -1.65229        0.282508E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91475981     iterations=    12 aa    -0.284584         1.06622         2.09059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14286085     iterations=    10 aa      1.75987         1.76150        0.128060    
guidesymopt> BEST orientation guidesym value     -20.91475981     for aa      1.052487347        -2.414708464         1.211255938     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3912819     RMS=    0.6684296932E-02
guidesymcheck> mean and sd:         0.4550393764        0.3384578909 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498424239        0.3331825020 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2223 E=    -120.534743488129     steps=   94 RMS= 0.76325E-02 Markov E=    -120.391281947623     t=      139.6
guidesymopt> initial guidesym value for identity orientation=    -19.69138085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74801352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74801352     iterations=    11 aa     -2.39416        0.174191        0.731029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39586592     iterations=    19 aa     0.669955        -2.06368       -0.452559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11140254     iterations=    12 aa    -0.212261        0.106707         1.08708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19186474     iterations=     5 aa     -2.02945        -1.70336        -1.22459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22678636     iterations=    11 aa      1.36384       -0.567368        -2.07902    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82231864     iterations=     9 aa     0.144694       -0.181721         1.75790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94686295     iterations=    12 aa     0.209795        -1.36229       -0.800081E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11093932     iterations=    10 aa     -1.26622        -1.43993         1.39611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25891434     iterations=     9 aa     -1.01919       -0.253936       -0.523155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25891434     iterations=    10 aa     -1.02754       -0.229114       -0.568073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99492365     iterations=     7 aa      1.81755       -0.280928       -0.375769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97946547     iterations=     7 aa      1.91648        0.532447        -2.21800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25891434     iterations=    16 aa      1.40489         1.59794        0.378718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39586592     iterations=    22 aa     -1.03725        0.260110         1.13279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15902190     iterations=    11 aa     -1.94104        -1.04897        0.885840E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22678636     iterations=    13 aa    -0.478767        -1.97135        0.663280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46090765     iterations=    15 aa     -2.27465         1.32103        -1.16671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46090765     iterations=    12 aa    -0.912432        -2.12260        0.456042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94686295     iterations=    17 aa     -2.12513        0.356231         1.68324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39586592     iterations=    13 aa     0.443678        -2.14692       -0.577231    
guidesymopt> BEST orientation guidesym value     -20.74801352     for aa     -2.394161781        0.1741907784        0.7310294074     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5347435     RMS=    0.7632513059E-02
guidesymcheck> mean and sd:         0.4606633869        0.3448214665 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4468758145        0.3196055372 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2224 E=    -120.561048940275     steps=  116 RMS= 0.78255E-02 Markov E=    -120.534743488129     t=      139.7
guidesymopt> initial guidesym value for identity orientation=    -19.70189816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50647016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86561669     iterations=     8 aa    -0.861502        -1.38840        -1.21527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32210755     iterations=    10 aa     0.883137         2.38001        -1.07223    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27075433     iterations=    19 aa     -2.43210        0.166761       -0.852531    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98508309     iterations=     9 aa      1.43392        0.110014         1.27546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43469070     iterations=    12 aa    -0.608023       -0.736005        0.156277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43469070     iterations=     7 aa      2.16280        -1.58354        -1.37048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43469070     iterations=    14 aa     -1.13014         2.28622         1.24344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27075433     iterations=    22 aa     -1.88266        -1.28842       -0.196018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91290721     iterations=    13 aa      1.16201         1.82717         1.55469    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93146003     iterations=    18 aa     -1.56296        0.360346       -0.593810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10754142     iterations=    17 aa    -0.319696       -0.193971         2.40912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25848972     iterations=    18 aa     -1.96790        -1.99958         1.18909    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50647016     iterations=    17 aa     0.754607        -2.12692       -0.467980    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25848972     iterations=    10 aa     0.587279         2.55511        -1.01699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82830974     iterations=    17 aa    -0.127399        -1.10670       -0.648400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43469070     iterations=     9 aa      2.19460        -1.49685        -1.35088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27075433     iterations=    15 aa      1.95008        -2.05133         1.31116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92387721     iterations=    12 aa     -1.64876         1.34651        -2.17351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98472114     iterations=     7 aa     -2.21910       -0.148018        0.364967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10754142     iterations=    14 aa    -0.126150        0.271824       -0.926363    
guidesymopt> BEST orientation guidesym value     -20.50647016     for aa     0.7546074797        -2.126921435       -0.4679798527     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5610489     RMS=    0.7825494763E-02
guidesymcheck> mean and sd:         0.5040426296        0.3799729687 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.1580176523        2.1580176523       -3.8910134438
guidesymcheck> mean and sd:         0.4941723887        0.4193069639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.8141364884        4.9721541407       -3.8910134438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2225 E=    -120.569946599934     steps=   70 RMS= 0.68183E-02 Markov E=    -120.561048940275     t=      139.8
guidesymopt> initial guidesym value for identity orientation=    -19.77599577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35751018    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43453981     iterations=    17 aa      2.15423         1.67651         1.38082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17006663     iterations=    10 aa    -0.172551E-01    0.919543         1.49447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40942070     iterations=    12 aa     -1.62397         1.77775       -0.470830E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40942070     iterations=    13 aa     0.843254        0.685644         2.82266    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43453981     iterations=    13 aa    -0.578366        0.742531       -0.167958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89303529     iterations=     9 aa     -1.01458        -2.02025         1.84785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82930171     iterations=     8 aa     0.342105        -1.24688       -0.112352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84061408     iterations=    10 aa     -1.63523         2.25728        0.141902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35751018     iterations=     9 aa    -0.613443       -0.732647        0.228408    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43453981     iterations=    14 aa      2.35928        0.238749E-01    0.883095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92174548     iterations=    18 aa    -0.123685        -2.02037         1.95441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22312791     iterations=    19 aa    -0.766206        0.975146        -2.43048    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43453981     iterations=    20 aa     -2.85095        -1.24032        -1.48773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40942070     iterations=    10 aa     -1.29891         2.03513       -0.163581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35751018     iterations=    12 aa     0.422961        -1.11883         2.14383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82930171     iterations=    10 aa      1.35511       -0.512695         1.47575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92174548     iterations=    11 aa     -1.55888       -0.247003       -0.243127E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35751018     iterations=     6 aa      1.25195         1.80750        0.242257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40942070     iterations=    23 aa    -0.156094         2.50016       -0.607507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92174548     iterations=    10 aa    -0.423494         2.16882        -2.19287    
guidesymopt> BEST orientation guidesym value     -20.43453981     for aa    -0.5783660978        0.7425313899       -0.1679582515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5699466     RMS=    0.6818282821E-02
guidesymcheck> mean and sd:         0.4928159805        0.3925146688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.5964540909        2.5964540909       -3.8130855914
guidesymcheck> mean and sd:         0.4918364373        0.3332520029 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2226 E=    -120.485011385567     steps=  113 RMS= 0.72678E-02 Markov E=    -120.569946599934     t=      139.9
guidesymopt> initial guidesym value for identity orientation=    -19.88421120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44803691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86326792     iterations=    22 aa      1.41927         1.10461         1.18314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81729097     iterations=    19 aa     -1.65089         1.24604         1.38301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13412379     iterations=    10 aa      2.68477         1.28300        0.294212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86364718     iterations=    17 aa     -2.11614         1.14012       -0.585517    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44803691     iterations=    11 aa      1.31759        0.882005        -3.03097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86326792     iterations=    11 aa     0.893527         1.83585         1.78639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86326792     iterations=    18 aa    -0.642504         1.62529        -1.65507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13877569     iterations=    11 aa    -0.905074       -0.236021       -0.483339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22842599     iterations=    10 aa    -0.161739        -1.21212         1.29301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25523400     iterations=    20 aa     0.483412        0.682594        0.427304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13877569     iterations=     9 aa    -0.746149         1.12354        -2.69715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22842599     iterations=    11 aa      1.92001        0.702803       -0.450247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13877569     iterations=    12 aa      1.85076        -1.84919        -1.25775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98728138     iterations=    13 aa      1.48089       -0.473145        -2.26508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13412379     iterations=    10 aa     -2.54889        -1.97952       -0.364183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86928354     iterations=    14 aa     -1.43008         1.19013       -0.471514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62209206     iterations=     7 aa      2.45567       -0.933019E-01    0.522366E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74270014     iterations=     6 aa     -2.79306       -0.437596       -0.246592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28954265     iterations=    16 aa     -1.40470         1.94766       -0.159533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86057742     iterations=     9 aa     0.226205        -1.80485         1.39543    
guidesymopt> BEST orientation guidesym value     -20.44803691     for aa    -0.7503051584        0.5945504740        0.2835188853     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4850114     RMS=    0.7267795056E-02
guidesymcheck> mean and sd:         0.4537120149        0.3055925500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6133822928        1.6133822928       -3.6761806364
guidesymcheck> mean and sd:         0.4564975574        0.3167400318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5230871792        1.9934828946       -3.7985300409
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2227 E=    -119.336150759574     steps=   78 RMS= 0.71999E-02 Markov E=    -120.485011385567     t=      140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2228 E=    -120.231536183132     steps=   86 RMS= 0.73031E-02 Markov E=    -120.485011385567     t=      140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2229 E=    -119.850784590404     steps=  105 RMS= 0.74702E-02 Markov E=    -120.485011385567     t=      140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2230 E=    -119.930405934180     steps=  143 RMS= 0.73730E-02 Markov E=    -120.485011385567     t=      140.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2231 E=    -118.296710369648     steps=  113 RMS= 0.77504E-02 Markov E=    -120.485011385567     t=      140.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2232 E=    -120.587493186295     steps=   65 RMS= 0.66637E-02 Markov E=    -120.485011385567     t=      140.3
guidesymopt> initial guidesym value for identity orientation=    -19.98511493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01922040    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25139816     iterations=    15 aa     -1.50738         2.07261         1.60865    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73842604     iterations=    15 aa     -1.09987       -0.541863         2.35760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00597168     iterations=    25 aa      1.45524        0.866297E-01    -1.83480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35513231     iterations=    14 aa     0.562196        0.594107        0.192743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73842604     iterations=    14 aa      1.82858        -1.26776        0.259934    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16731964     iterations=    10 aa     -2.16959        -1.20035         1.64728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86991552     iterations=     5 aa     0.127056        0.387805         1.40914    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26334463     iterations=    16 aa    -0.986247E-01     1.12695         1.89541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01394505     iterations=     8 aa     0.554222         1.38280       -0.330351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00597168     iterations=    10 aa      1.51404       -0.757432E-01    -2.00877    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73842604     iterations=    11 aa     -1.09095       -0.271219         1.98440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94954136     iterations=     7 aa     -1.03945         1.07024       -0.180723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89977892     iterations=     9 aa    -0.380108       -0.310513        -2.36285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35513231     iterations=    16 aa     -2.42712        0.825145       -0.955605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35513231     iterations=     7 aa    -0.109830        0.947712         1.82577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26334463     iterations=    16 aa     0.441735        -2.45278         1.16033    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73842604     iterations=    18 aa     -2.04109        -1.90453        -1.39833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34377738     iterations=     9 aa     -1.06505        0.624539        -2.33467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86991552     iterations=     8 aa     -2.73782       -0.508848       -0.184402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65042401     iterations=     8 aa     -1.68800        0.366109        -1.73883    
guidesymopt> BEST orientation guidesym value     -20.73842604     for aa     -1.099866318       -0.5418629050         2.357604031     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5874932     RMS=    0.6663727625E-02
guidesymcheck> mean and sd:         0.4314713821        0.3458213692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7427063207        1.7427063207       -3.6930361206
guidesymcheck> mean and sd:         0.4213452429        0.3324028180 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0002983744        2.5835197124       -3.8226340067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2233 E=    -120.313065266983     steps=  152 RMS= 0.78671E-02 Markov E=    -120.587493186295     t=      140.4
guidesymopt> initial guidesym value for identity orientation=    -19.95881968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19507535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09136095     iterations=    15 aa     -1.42105       -0.631916        0.907973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21084109     iterations=     8 aa     -1.74385        -1.18680       -0.563679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48114513     iterations=    16 aa     -1.05234        0.806146        -2.38801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99019630     iterations=    11 aa      1.94625        0.232430        0.447262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15992489     iterations=     8 aa    -0.196805         1.21530        0.936963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42450242     iterations=    16 aa    -0.770833E-01    -1.07810        -1.22953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48114513     iterations=    20 aa      1.92670        -1.84104        -1.42796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48114513     iterations=    14 aa    -0.842915       -0.524543       -0.232491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48114513     iterations=    10 aa     0.971713        -1.15227         2.79070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15992489     iterations=     9 aa     -2.41919         1.14519        -1.78613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55464187     iterations=    13 aa     -1.94856        -1.31852       -0.462523E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55464187     iterations=    11 aa     -2.12075         1.73660        -1.10828    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19507535     iterations=    10 aa     -1.09044       -0.262493         1.96564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48114513     iterations=    10 aa    -0.948275E-01    -1.09180         1.45675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16060822     iterations=    10 aa    -0.106890       -0.174570E-02    0.250503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16060822     iterations=    13 aa      1.63319         2.62536        0.148749    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97821093     iterations=    10 aa      1.01668        -1.22282        -1.76126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26270274     iterations=     9 aa    -0.251360         1.21627         1.82356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48114513     iterations=     7 aa      1.05425         1.91365        0.441802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36475805     iterations=    20 aa      2.62855         1.07030        -1.88551    
guidesymopt> BEST orientation guidesym value     -21.19507535     for aa    -0.7529040967        0.5565447188        0.3745540587     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3130653     RMS=    0.7867136869E-02
guidesymcheck> mean and sd:         0.3928516827        0.3340310146 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3824961368        0.3151014549 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2234 E=    -119.720925267626     steps=  141 RMS= 0.76604E-02 Markov E=    -120.313065266983     t=      140.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2235 E=    -120.103504033765     steps=   68 RMS= 0.79916E-02 Markov E=    -120.313065266983     t=      140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2236 E=    -119.110712360216     steps=   78 RMS= 0.56935E-02 Markov E=    -120.313065266983     t=      140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2237 E=    -120.420809914221     steps=  103 RMS= 0.57246E-02 Markov E=    -120.313065266983     t=      140.7
guidesymopt> initial guidesym value for identity orientation=    -19.94268437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14554157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47040895     iterations=    20 aa     0.495566        -2.56645        0.977467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44575500     iterations=    18 aa     0.943013        0.491994E-01    -1.40741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04747867     iterations=     7 aa     0.964122E-01    0.378113        -2.60986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44575500     iterations=    10 aa      1.89921        -2.06716         1.28765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03630118     iterations=    10 aa    -0.131947        -3.10314       -0.114308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31268378     iterations=    20 aa     -1.09037       -0.322823        -1.03653    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14554157     iterations=    10 aa    -0.271630        0.901282       -0.749706    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04747867     iterations=     8 aa      1.09861        -2.69066       -0.264284    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14554157     iterations=    10 aa     0.422231         1.02784        -1.99166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22610226     iterations=     9 aa      1.10979       -0.244393         1.36978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33171183     iterations=     9 aa    -0.393122        -1.00677        0.904255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10881556     iterations=    11 aa    -0.240916        -1.74871       -0.515179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33171183     iterations=    26 aa     -1.04630       -0.248391       -0.844162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30727738     iterations=     7 aa     -1.53836        0.536338         2.41542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30727738     iterations=     6 aa      1.01233        -1.81875        0.902380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91686355     iterations=    13 aa     -3.03293       -0.716384E-01    0.440207    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04747867     iterations=     7 aa    -0.303111       -0.139877         1.85748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09656268     iterations=     9 aa     0.994116        0.253572         2.27671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44575500     iterations=    23 aa     0.975480       -0.776441        -2.70111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09656268     iterations=    19 aa     -1.68223         1.63993        0.194948    
guidesymopt> BEST orientation guidesym value     -21.14554157     for aa     0.4222309381         1.027841366        -1.991657199     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4208099     RMS=    0.5724581609E-02
guidesymcheck> mean and sd:         0.3984949031        0.3576705299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4790325263        1.4790325263       -3.5030134948
guidesymcheck> mean and sd:         0.4010169482        0.3609481098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5355009990        2.3178375217       -3.0359608190
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2238 E=    -118.674657860380     steps=  137 RMS= 0.44078E-02 Markov E=    -120.420809914221     t=      140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2239 E=    -119.425778847149     steps=  107 RMS= 0.60984E-02 Markov E=    -120.420809914221     t=      140.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2240 E=    -120.412556604756     steps=   72 RMS= 0.63169E-02 Markov E=    -120.420809914221     t=      140.9
guidesymopt> initial guidesym value for identity orientation=    -19.93626119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05089216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48441481     iterations=    10 aa     -2.33924       -0.555952       -0.436516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48441481     iterations=    19 aa     0.908922        -2.53008         1.04227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16882209     iterations=    11 aa      1.04996       -0.785103        -2.17754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48441481     iterations=    17 aa    -0.888713        -2.24468        0.480358    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05089216     iterations=    11 aa     -1.99674        -1.92938        -1.37795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48441481     iterations=    22 aa     0.353004        0.723176        0.808961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48441481     iterations=    10 aa     0.425726        0.670287        0.597585    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05089216     iterations=    18 aa    -0.178939        0.948107       -0.989514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34903586     iterations=    11 aa     -1.88033         1.47312        0.331476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26954055     iterations=    14 aa    -0.120980        -1.07683         1.46663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01490247     iterations=    13 aa    -0.145338        -3.07179       -0.109533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04587856     iterations=     7 aa     0.979977        0.881215        -1.34203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29276310     iterations=    12 aa     0.156789         2.03651       -0.869652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01094328     iterations=     7 aa      2.06987         1.34061        0.652787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01964487     iterations=    17 aa     -1.21227        -1.14277         1.44601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29276310     iterations=     8 aa    -0.618587         1.85344       -0.357027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99120152     iterations=    17 aa      1.45368        0.100537        0.350167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01964487     iterations=    24 aa     -1.47364       -0.324663        0.605853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16471964     iterations=     5 aa      2.08655        0.253079        0.858070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29231669     iterations=    19 aa     -1.55078        -1.03588        -1.68976    
guidesymopt> BEST orientation guidesym value     -21.05089216     for aa    -0.1789391900        0.9481073050       -0.9895139694     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4125566     RMS=    0.6316929389E-02
guidesymcheck> mean and sd:         0.4232745133        0.3734925643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8600327023        1.8600327023       -3.2338365707
guidesymcheck> mean and sd:         0.3986709040        0.3277541680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4844904154        2.5404552525       -3.7015930712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2241 E=    -120.315311714933     steps=  114 RMS= 0.68269E-02 Markov E=    -120.412556604756     t=      141.0
guidesymopt> initial guidesym value for identity orientation=    -19.96320191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10287122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99066238     iterations=     7 aa    -0.230605        0.234033       -0.369978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93100599     iterations=    13 aa     -2.40354        0.204053         1.59569    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35895141     iterations=     6 aa      2.20231        0.166004       -0.636122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96311416     iterations=    18 aa     0.913859         1.14825         1.30171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30644222     iterations=    14 aa    -0.111966        -1.31026         1.33576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02310012     iterations=    11 aa     0.506110       -0.644440        -2.50022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99066238     iterations=     9 aa      2.45734        -1.37543        0.444100E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54635833     iterations=    25 aa     -2.03808         1.96825        -1.18537    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10287122     iterations=    12 aa     0.227626         1.03955        -1.73060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96311416     iterations=    10 aa      1.18448       -0.840382        -1.22676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54635833     iterations=    13 aa     -1.88934        -1.39311       -0.754875E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35895141     iterations=    11 aa    -0.430735         2.40026         1.20403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33509490     iterations=    10 aa      1.19891        0.141214         1.95309    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10287122     iterations=     9 aa    -0.572104        0.724637       -0.107206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96311416     iterations=    12 aa      1.09576        -1.02395        -1.44335    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10287122     iterations=    14 aa      1.00810        0.941041        -2.77294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30644222     iterations=    15 aa    -0.298827         2.15930         1.25168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35895141     iterations=    15 aa     -1.09643        0.421018        -1.79580    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10287122     iterations=     7 aa    -0.884321        0.358152        0.851802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33509490     iterations=    18 aa     -2.33085        0.139048         1.00526    
guidesymopt> BEST orientation guidesym value     -21.10287122     for aa     0.8925509048E-01     1.021723860        -1.498670385     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3153117     RMS=    0.6826867611E-02
guidesymcheck> mean and sd:         0.4219259603        0.3704271445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9208377588        1.9208377588       -3.2765831185
guidesymcheck> mean and sd:         0.4033499499        0.3199082326 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2242 E=    -119.965120711184     steps=   70 RMS= 0.52738E-02 Markov E=    -120.315311714933     t=      141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2243 E=    -119.325178123887     steps=  108 RMS= 0.71974E-02 Markov E=    -120.315311714933     t=      141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2244 E=    -120.138569718437     steps=  127 RMS= 0.55135E-02 Markov E=    -120.315311714933     t=      141.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2245 E=    -120.083726205083     steps=  154 RMS= 0.61275E-02 Markov E=    -120.315311714933     t=      141.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2246 E=    -119.511671175882     steps=  121 RMS= 0.76296E-02 Markov E=    -120.315311714933     t=      141.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2247 E=    -119.584525430465     steps=   76 RMS= 0.79704E-02 Markov E=    -120.315311714933     t=      141.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2248 E=    -119.711176608465     steps=   83 RMS= 0.70042E-02 Markov E=    -120.315311714933     t=      141.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2249 E=    -119.633207463727     steps=   75 RMS= 0.71932E-02 Markov E=    -120.315311714933     t=      141.5
guidesymopt> initial guidesym value for identity orientation=    -20.15487079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55711218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90130601     iterations=     9 aa     0.211054       -0.318801        -2.48847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24986986     iterations=    12 aa     0.903655E-02    0.956215E-01    -2.32633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42488589     iterations=    17 aa     -1.90446        0.274364         1.90211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46374904     iterations=    21 aa    -0.263274       -0.965144         1.13781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23310461     iterations=    13 aa      2.28337        0.675719        0.486286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83580959     iterations=    13 aa     -2.46075        0.507704       -0.827541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26362525     iterations=     7 aa     0.882471        0.860019E-01     2.22900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29152378     iterations=    10 aa     -1.81933         1.19263        0.458914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26362525     iterations=    10 aa     0.944728        0.403547         2.78883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46374904     iterations=    10 aa     -1.45602         2.28258         1.36869    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.55711218     iterations=    15 aa     0.153755         1.04786        -1.61022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83580959     iterations=    15 aa     0.820596        0.153391       -0.947497    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55711218     iterations=    24 aa     0.123758         1.04355        -1.56038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42488589     iterations=    11 aa      1.43673        -1.00345         1.21168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46374904     iterations=     8 aa      1.86717         1.16981       -0.142334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83580959     iterations=    11 aa    -0.331789E-01    0.920094         1.72864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09535078     iterations=     9 aa    -0.673305         1.04937        -1.47815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83580959     iterations=    19 aa     0.853936       -0.692382        -2.54075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42488589     iterations=    15 aa      2.47062       -0.242315        -2.48658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07574904     iterations=     8 aa      1.06978         2.73901        0.432596    
guidesymopt> BEST orientation guidesym value     -21.55711218     for aa    -0.8270923894        0.4709911775        0.5950159844     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6332075     RMS=    0.7193152048E-02
guidesymcheck> mean and sd:         0.3962600049        0.3892811372 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3585666485        0.3237623683 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2250 E=    -119.554720263448     steps=   87 RMS= 0.58371E-02 Markov E=    -119.633207463727     t=      141.6
guidesymopt> initial guidesym value for identity orientation=    -20.11984864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58779188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70178832     iterations=    19 aa     0.857548        0.152721        -1.03255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87008936     iterations=     7 aa     -1.17086         1.11736        -1.67327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84939854     iterations=    15 aa     0.937199       -0.325248       -0.904461E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.58779188     iterations=    19 aa      1.58463        -1.53383        0.811699E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08022226     iterations=     8 aa    -0.532888        0.563684         1.86065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57511021     iterations=    16 aa    -0.133229        -1.08812         1.44602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08022226     iterations=    12 aa     0.589274E-01    0.662005        0.240901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29692526     iterations=     8 aa     -1.59359        -1.14587        -1.62317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70178832     iterations=    24 aa     -1.98814         2.02587        -1.24887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70178832     iterations=    13 aa     -2.13263       -0.944348       -0.312315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29692526     iterations=    10 aa    -0.534951         1.39335        0.309288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19491307     iterations=     6 aa     -1.42749        0.920098         1.64367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08022226     iterations=    12 aa     0.701641        -2.42785        0.413318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57511021     iterations=     9 aa    -0.689836       -0.717934        0.277458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95256665     iterations=    16 aa    -0.922363        -1.18764         1.46004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57511021     iterations=    10 aa    -0.272025         2.38542         1.11416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99385068     iterations=     9 aa      1.43919       -0.567152       -0.601081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99385068     iterations=    10 aa     -1.32915        -1.11513         1.05436    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.58779188     iterations=    12 aa      2.35734       -0.553372E-01    0.871619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95256665     iterations=    10 aa    -0.446622         1.70360        -2.16313    
guidesymopt> BEST orientation guidesym value     -21.58779188     for aa      2.357338267       -0.5533723566E-01    0.8716188223     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5547203     RMS=    0.5837129087E-02
guidesymcheck> mean and sd:         0.3647394188        0.3487887228 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3859412724        0.3907823256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2251 E=    -119.554215355942     steps=   66 RMS= 0.56472E-02 Markov E=    -119.554720263448     t=      141.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2252 E=    -119.229762147209     steps=   72 RMS= 0.78059E-02 Markov E=    -119.554215355942     t=      141.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2253 E=    -119.745998097208     steps=   92 RMS= 0.53477E-02 Markov E=    -119.554215355942     t=      141.8
guidesymopt> initial guidesym value for identity orientation=    -20.14393509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81327312    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17174117     iterations=     7 aa     0.134330         1.10941        -1.62522    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81327312     iterations=    10 aa     0.320051        -2.52189        0.878610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17174117     iterations=     9 aa      2.20945         1.37612         1.36285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51482121     iterations=    19 aa    -0.884648       -0.380661       -0.215682    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17174117     iterations=     9 aa     0.188271        -2.25956       -0.774234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03250563     iterations=     9 aa      1.69448       -0.835792       -0.561938    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17174117     iterations=     9 aa      1.29961        -1.72667       -0.148398    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23106087     iterations=    24 aa     0.290872         1.62854       -0.678264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60377865     iterations=    12 aa     -1.87099       -0.983591       -0.610641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33222880     iterations=     8 aa     -1.51561         1.03185         1.44448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14619095     iterations=    11 aa     -1.37441        0.577828         2.00813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45416522     iterations=    14 aa     0.927110        0.630794E-01     1.85670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81327312     iterations=    15 aa     0.814043        0.184661       -0.975209    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17174117     iterations=    13 aa      1.34983        -1.68572       -0.113798    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17174117     iterations=    19 aa     -1.91828        -1.96833        -1.47303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81327312     iterations=    20 aa     0.651983        0.466218       -0.224595    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17174117     iterations=     8 aa      2.29473         1.02362         1.26351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03559013     iterations=     5 aa     0.454023       -0.287472        -1.12183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51482121     iterations=    14 aa      2.00216        0.871094       -0.128310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53004261     iterations=    12 aa     -1.34806        0.216331        -1.24218    
guidesymopt> BEST orientation guidesym value     -21.17174117     for aa      1.299605451        -1.726665236       -0.1483976756     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7459981     RMS=    0.5347743993E-02
guidesymcheck> mean and sd:         0.4125712062        0.3233042535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4011085793        0.3241177773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4311994943        2.4236955835       -3.3064438167
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2254 E=    -119.717505553239     steps=  102 RMS= 0.68410E-02 Markov E=    -119.745998097208     t=      141.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2255 E=    -119.846132777944     steps=   66 RMS= 0.46358E-02 Markov E=    -119.745998097208     t=      141.9
guidesymopt> initial guidesym value for identity orientation=    -20.07523766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38118175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94600689     iterations=     8 aa     0.735385E-01   -0.284972        -2.96460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14101936     iterations=    13 aa    -0.267924        0.288896         2.22281    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48718283     iterations=    20 aa    -0.973233        -1.10528        -2.38528    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31644433     iterations=    13 aa      1.42894        0.701818        0.846319    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09916786     iterations=     7 aa     -1.61102        -2.13134        -1.41501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31644433     iterations=    13 aa    -0.851076         1.64844        -1.51289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45484026     iterations=    12 aa     0.341332E-01    -1.28282         1.35220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67399348     iterations=    19 aa     -2.17118         1.73278        -1.10279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71028045     iterations=    23 aa     -1.00951        0.404202        -1.63973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31599776     iterations=    12 aa      2.12250        0.308704        -2.06092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67399348     iterations=    10 aa     0.143908        0.822611         1.33474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67399348     iterations=     8 aa     0.617283        0.461467       -0.962767E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31644433     iterations=    14 aa     -1.60087        0.189857       -0.604657E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67399348     iterations=     9 aa      2.81952        -1.52246         1.20503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18168111     iterations=    14 aa    -0.474517        -3.11810       -0.127785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67399348     iterations=     9 aa      1.89655        -2.22178         1.18427    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09916786     iterations=    10 aa     -3.10544       -0.967409        -1.52743    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09916786     iterations=    12 aa     0.210156        -2.26591       -0.787448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13903486     iterations=     9 aa    -0.329067        0.655527        -2.88236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67399348     iterations=     9 aa    -0.598409E-01    0.890176         1.78387    
guidesymopt> BEST orientation guidesym value     -21.09916786     for aa     -1.611024485        -2.131339209        -1.415009346     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8461328     RMS=    0.4635807357E-02
guidesymcheck> mean and sd:         0.4179006395        0.3427732438 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5223776349        1.5223776349       -3.7352977101
guidesymcheck> mean and sd:         0.4092810560        0.3394149992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5857526644        2.3713449542       -3.2684220136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2256 E=    -118.994283071707     steps=   80 RMS= 0.74102E-02 Markov E=    -119.846132777944     t=      142.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2257 E=    -119.729554331276     steps=   99 RMS= 0.56257E-02 Markov E=    -119.846132777944     t=      142.0
guidesymopt> initial guidesym value for identity orientation=    -20.22047518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83577034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53501729     iterations=     9 aa     -1.39313       -0.965391         1.10283    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15148804     iterations=    15 aa      2.32357        0.470321         1.07042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85114875     iterations=    14 aa     -2.03063        -1.03249       -0.318777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45044168     iterations=    10 aa      1.24415         1.21931        -1.15705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25898282     iterations=    15 aa     0.785927         3.00268        0.763232E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85114875     iterations=    11 aa     0.916809        0.172641        -1.08875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85114875     iterations=    16 aa      1.01717       -0.308765        -1.96685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45044168     iterations=     8 aa    -0.129700        -1.52691       -0.821176E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49744910     iterations=    15 aa     0.605725       -0.546623       -0.754415E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85114875     iterations=     7 aa     0.921435        0.160620        -1.11380    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85114875     iterations=     6 aa    -0.650480         1.01708         2.50108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45044168     iterations=     9 aa     -1.82384        0.747473         1.77703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35887845     iterations=     8 aa     -1.96040       -0.866284         1.04623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27284785     iterations=     7 aa     0.863745         1.71316        0.446514E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53501729     iterations=    11 aa      1.55420       -0.154163        0.179214E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83577034     iterations=    10 aa     0.811019E-01     2.42290         1.00217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18356845     iterations=    14 aa     -1.51090       -0.899418         1.44482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40525648     iterations=     9 aa    -0.628165E-01     2.00769       -0.397253    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15148804     iterations=    15 aa      2.27052         1.03369         1.26843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25898282     iterations=    13 aa     0.741556         3.01468        0.771789E-01
guidesymopt> BEST orientation guidesym value     -21.15148804     for aa      2.270517253         1.033689268         1.268425420     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7295543     RMS=    0.5625667240E-02
guidesymcheck> mean and sd:         0.3881958224        0.2947365752 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4605629982        1.4605629982       -2.9706039621
guidesymcheck> mean and sd:         0.3886712238        0.2719537302 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2258 E=    -119.249037013971     steps=   64 RMS= 0.67387E-02 Markov E=    -119.729554331276     t=      142.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2259 E=    -118.580235837269     steps=  191 RMS= 0.59156E-02 Markov E=    -119.729554331276     t=      142.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2260 E=    -120.314551082441     steps=  140 RMS= 0.77298E-02 Markov E=    -119.729554331276     t=      142.3
guidesymopt> initial guidesym value for identity orientation=    -20.07850982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44186461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41741445     iterations=    15 aa      2.24486       -0.143816         2.03055    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44615883     iterations=    29 aa     0.403334         1.12791        -2.05360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44615883     iterations=    37 aa     -1.08410       -0.563729E-01     1.51579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58922486     iterations=     7 aa      1.59936         2.04449        -1.25383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58922486     iterations=    10 aa      1.04541       -0.102245         1.57491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44186461     iterations=    14 aa     -2.13833       -0.860548       -0.498960    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35098635     iterations=    17 aa    -0.371744         1.87969        -1.94773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41741445     iterations=     8 aa     0.213008         1.46213       -0.265630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09228179     iterations=    10 aa    -0.587979         1.58685        -2.28062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01982235     iterations=    15 aa      1.19958        -2.64788        0.309966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41741445     iterations=    15 aa     -1.34497        0.976876         1.46420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58922486     iterations=    18 aa     -1.71341         1.41661        0.292272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35098635     iterations=    14 aa    -0.792344        -1.69467         1.86105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41741445     iterations=     9 aa      2.22858       -0.177128         2.01524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58922486     iterations=    19 aa      2.49141         1.44526        -1.44629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44186461     iterations=    19 aa     -1.16423        0.826909         2.99390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58922486     iterations=    14 aa      1.15981        0.413518         2.35123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86473853     iterations=     7 aa     0.235547         1.88539        -1.90737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44186461     iterations=    12 aa     0.280671E-01    0.955109         1.27395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15564368     iterations=     7 aa     0.840034        0.996751       -0.645743    
guidesymopt> BEST orientation guidesym value     -21.44615883     for aa     0.4033339985         1.127910975        -2.053598552     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3145511     RMS=    0.7729807709E-02
guidesymcheck> mean and sd:         0.3086229800        0.2596502397 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3273728612        0.3012131751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.2972335307        2.1917143515       -3.0817508681
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2261 E=    -119.628981954004     steps=   98 RMS= 0.78742E-02 Markov E=    -120.314551082441     t=      142.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2262 E=    -119.917871300188     steps=   60 RMS= 0.63269E-02 Markov E=    -120.314551082441     t=      142.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2263 E=    -119.368989325876     steps=   82 RMS= 0.78607E-02 Markov E=    -120.314551082441     t=      142.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2264 E=    -119.841976835008     steps=   93 RMS= 0.65436E-02 Markov E=    -120.314551082441     t=      142.6
guidesymopt> initial guidesym value for identity orientation=    -20.07258350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45244354    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52364091     iterations=    25 aa    -0.461833        -1.02452        -2.00991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37173086     iterations=    25 aa      1.73693        0.429626        -2.14486    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.47973112     iterations=    10 aa    -0.808822        0.512998        0.399012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44509841     iterations=    15 aa      1.11570       -0.468102E-01     1.03637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19490811     iterations=     9 aa    -0.132266       -0.208370        -2.16543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49687879     iterations=    15 aa     0.467942         2.22225        0.803633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52364091     iterations=    17 aa     0.910073         2.30086        -1.06969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01441157     iterations=     8 aa      1.49904       -0.469414        0.127142    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47973112     iterations=    18 aa     0.939578        -2.01000       -0.393973    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47973112     iterations=    12 aa    -0.880292E-01     1.02462        -1.29265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37173086     iterations=    12 aa      2.40188       -0.465169E-01     1.95211    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48983076     iterations=    19 aa     -2.05725        0.700363        0.653948    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.47973112     iterations=    22 aa    -0.944311        -1.23003         2.98822    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.47973112     iterations=    23 aa      2.34113        0.856193         1.16166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45244354     iterations=    13 aa     0.827388        0.255325       -0.561366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45244354     iterations=    11 aa     -2.34352        0.826062       -0.910942    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.47973112     iterations=     6 aa      1.04071        -1.95072       -0.335646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49028516     iterations=    12 aa     -1.25656         2.27548        0.980172    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47973112     iterations=    13 aa      2.04728       -0.867497        0.425165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49687879     iterations=    10 aa     0.988929         1.96540        0.523687    
guidesymopt> BEST orientation guidesym value     -21.47973112     for aa     0.9395777473        -2.010001367       -0.3939733502     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.8419768     RMS=    0.6543649831E-02
guidesymcheck> mean and sd:         0.3516891470        0.3379264710 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3359240784        0.3233700236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4426396820        2.7866938704       -3.1162986731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2265 E=    -119.412264750926     steps=  114 RMS= 0.78268E-02 Markov E=    -119.841976835008     t=      142.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2266 E=    -119.308611158088     steps=   79 RMS= 0.71916E-02 Markov E=    -119.841976835008     t=      142.7
guidesymopt> initial guidesym value for identity orientation=    -20.10255523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46489941    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46489941     iterations=    11 aa     0.292720        -2.45015        0.948044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85860538     iterations=     9 aa    -0.386250E-01   -0.399041        -1.86872    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46489941     iterations=    14 aa     0.868644        0.264197       -0.821995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93186821     iterations=     8 aa    -0.216829        0.375429        -1.72413    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60144420     iterations=    14 aa     -1.30330        0.716998        -2.43356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46489941     iterations=    11 aa     0.482497E-01    -2.42557        0.862174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12475150     iterations=    18 aa     -2.20755         2.23964        0.716782E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60144420     iterations=    19 aa     -1.26604         1.02449        -2.70293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46489941     iterations=    13 aa    -0.214859        -2.37594        0.761664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04111915     iterations=     9 aa    -0.366379       -0.618397        -1.84555    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07232647     iterations=    19 aa     0.248162        -2.27818       -0.748678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16402298     iterations=    13 aa    -0.261560         1.28687        0.730776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23114541     iterations=     8 aa    -0.926600        -1.63698         1.72967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11847313     iterations=    14 aa     -1.20450       -0.417679        0.892086E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46489941     iterations=    16 aa     -1.33557        -1.83622        0.218904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23114541     iterations=    15 aa     -1.54473        0.250716       -0.102706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60144420     iterations=    16 aa     -1.11737       -0.294770        -1.14654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62506079     iterations=    25 aa     0.413197       -0.840542       -0.316043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62506079     iterations=    20 aa    -0.900510         2.02816       -0.232371    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12804544     iterations=     8 aa    -0.580325E-01    0.441192        -1.34357    
guidesymopt> BEST orientation guidesym value     -21.07232647     for aa     0.2481623685        -2.278181553       -0.7486780231     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3086112     RMS=    0.7191610650E-02
guidesymcheck> mean and sd:         0.4061480811        0.3408632287 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6282208261        1.6282208261       -3.2892568207
guidesymcheck> mean and sd:         0.3903177655        0.3303608912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6646532779        2.2747477936       -3.7477980277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2267 E=    -119.669568929028     steps=   99 RMS= 0.59517E-02 Markov E=    -119.308611158088     t=      142.8
guidesymopt> initial guidesym value for identity orientation=    -20.16985016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55470572    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76851262     iterations=    19 aa      1.98466       -0.972050        0.365708    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76851262     iterations=    13 aa    -0.426902        0.873868       -0.618649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08154077     iterations=    12 aa    -0.365390        0.375872       -0.545655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19350281     iterations=     9 aa    -0.768573E-01   -0.630430E-01    0.802272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15122256     iterations=    10 aa     -1.95147         1.15552       -0.903828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97258170     iterations=    13 aa     -1.51776        -1.19552       -0.818491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19350281     iterations=    13 aa    -0.692115        -3.10939       -0.135015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56913292     iterations=    10 aa      2.21504        -1.51258        -1.55591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55470572     iterations=     6 aa     0.926472        0.291689       -0.811725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85995264     iterations=     7 aa     -1.56544        0.245174        0.651466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85995264     iterations=     8 aa     -1.51498        -1.16101         1.83625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08154077     iterations=    19 aa      2.67299        0.359873E-01    0.360076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19331677     iterations=     9 aa     0.585347E-01    0.242800E-01     2.96202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50273298     iterations=    17 aa    -0.119506         2.30280       -0.555434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55470572     iterations=     7 aa     0.938698        0.265243       -0.866169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56913292     iterations=     8 aa     -1.05509         2.13492         1.23134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54897519     iterations=     8 aa     -1.06607        0.195371        -1.98694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09586887     iterations=    22 aa     0.218212        0.732733E-01    0.704411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55470572     iterations=    11 aa     0.804249        0.500804       -0.347226    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76851262     iterations=    22 aa    -0.592494        0.752579       -0.227163    
guidesymopt> BEST orientation guidesym value     -20.76851262     for aa    -0.5924941477        0.7525791680       -0.2271627504     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6695689     RMS=    0.5951743294E-02
guidesymcheck> mean and sd:         0.4143286555        0.3227608883 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4277101820        1.4277101820       -3.6916500467
guidesymcheck> mean and sd:         0.4175233912        0.3092497531 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2268 E=    -118.882095430214     steps=   82 RMS= 0.76467E-02 Markov E=    -119.669568929028     t=      142.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2269 E=    -119.925682120097     steps=  115 RMS= 0.68935E-02 Markov E=    -119.669568929028     t=      143.0
guidesymopt> initial guidesym value for identity orientation=    -20.16322667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68659462    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72908820     iterations=    20 aa    -0.855558       -0.480737       -0.700648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09653183     iterations=    19 aa    -0.351428E-01    -1.66879        -1.37284    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90022903     iterations=    11 aa    -0.461792        0.918107E-01     2.15660    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24423688     iterations=    13 aa    -0.578621        0.746053       -0.217823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72908820     iterations=     8 aa     -1.07093       -0.590247E-01    -1.53171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09653183     iterations=    14 aa     0.624520         1.87691        -1.69715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19344101     iterations=    13 aa      1.06322         2.47393       -0.779074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18213998     iterations=    13 aa    -0.207729       -0.290800        -1.78348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42441054     iterations=    16 aa      1.15547         2.31063        -1.07929    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24423688     iterations=    10 aa     -1.31186        -2.25077        -1.28023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01984204     iterations=    10 aa    -0.441381        -2.31744         1.75550    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24423688     iterations=    13 aa     0.439996        -2.23375       -0.638277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68659462     iterations=    12 aa     0.954350       -0.549071E-01    -1.71901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93451385     iterations=     8 aa     0.130034       -0.564300         2.78646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18213998     iterations=     7 aa     -1.19499         2.56885        0.689950E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68659462     iterations=     9 aa      2.76139        -1.35180         1.31673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68659462     iterations=    10 aa     0.944524       -0.169571E-01    -1.64632    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24423688     iterations=    12 aa     -1.08148       -0.214568         1.80900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46407906     iterations=    21 aa     -1.64877       -0.871915        -3.08104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17682761     iterations=    13 aa      1.05535         1.87560         1.00207    
guidesymopt> BEST orientation guidesym value     -21.24423688     for aa    -0.5786210957        0.7460529007       -0.2178234268     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9256821     RMS=    0.6893469440E-02
guidesymcheck> mean and sd:         0.3605341903        0.3075292984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.2960345615        1.2960345615       -3.4566556939
guidesymcheck> mean and sd:         0.3533971059        0.2879892855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.3354292246        1.5093102781       -3.4675525768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2270 E=    -119.962183535594     steps=   77 RMS= 0.69095E-02 Markov E=    -119.925682120097     t=      143.0
guidesymopt> initial guidesym value for identity orientation=    -20.09824111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29567770    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29567770     iterations=    11 aa     0.714291         1.08794        -2.42986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50536160     iterations=    16 aa      1.06003         2.15928        -1.23030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33894043     iterations=    15 aa    -0.715184         1.52478        0.996307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50840204     iterations=    22 aa      2.28703       -0.403174       -0.849336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87090365     iterations=    12 aa    -0.797420       -0.164673E-01    0.535152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48575524     iterations=     7 aa     0.150759       -0.847127       -0.947834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61108202     iterations=     9 aa     0.264620        -1.02267         1.72087    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31695940     iterations=     7 aa     0.685218        -1.65068        -1.68898    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29567770     iterations=    13 aa     -1.00844        -1.13511         2.89575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58062001     iterations=    14 aa      1.20848       -0.413605        -1.62083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23165434     iterations=    15 aa    -0.951418E-01    0.100492        -1.78862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57651896     iterations=     8 aa     -1.12339       -0.375908        -1.16713    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29567770     iterations=    14 aa     -1.12090       -0.447585         2.13262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57651896     iterations=     7 aa     0.789074         1.88303        0.245017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29498031     iterations=     7 aa    -0.427026         1.03202        0.441307E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18460189     iterations=     8 aa      2.08274        -1.52874        0.684905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31695940     iterations=     9 aa    -0.152541         2.14144        -1.99379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31695940     iterations=    10 aa     -1.61574        0.240804       -0.984725E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28744394     iterations=     8 aa    -0.923624         2.61944       -0.352597E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28744394     iterations=    12 aa     0.393860       -0.124375         1.69297    
guidesymopt> BEST orientation guidesym value     -21.29567770     for aa     -1.000359706        0.2000965166         1.103457292     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9621835     RMS=    0.6909516111E-02
guidesymcheck> mean and sd:         0.3440292436        0.2637507657 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3611070955        1.3611070955       -3.4905149438
guidesymcheck> mean and sd:         0.3454421369        0.2689490042 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.2837605872        1.5475568855       -3.3948053119
      45        1.3799297605        2.7410368559       -3.4905149438
guidesymcheck> suggest replacing atom       45 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2271 E=     -119.6879119457 steps=   98 RMS= 0.71840E-02                               t=      143.1
guidesymcheck> suggest replacing atom       25 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2272 E=     -119.5823396173 steps=   85 RMS= 0.75454E-02                               t=      143.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2273 E=    -118.483957811162     steps=  183 RMS= 0.69684E-02 Markov E=    -119.962183535594     t=      143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2274 E=    -119.472519927772     steps=   81 RMS= 0.74899E-02 Markov E=    -119.962183535594     t=      143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2275 E=    -119.162134619604     steps=  135 RMS= 0.58073E-02 Markov E=    -119.962183535594     t=      143.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2276 E=    -119.106273343491     steps=   69 RMS= 0.48195E-02 Markov E=    -119.962183535594     t=      143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2277 E=    -119.452983252402     steps=   65 RMS= 0.71994E-02 Markov E=    -119.962183535594     t=      143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2278 E=    -118.856059061177     steps=  103 RMS= 0.51482E-02 Markov E=    -119.962183535594     t=      143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2279 E=    -119.146667525541     steps=   79 RMS= 0.71006E-02 Markov E=    -119.962183535594     t=      143.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2280 E=    -119.961733418099     steps=   58 RMS= 0.48030E-02 Markov E=    -119.962183535594     t=      143.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2281 E=    -117.575032596270     steps=   86 RMS= 0.78655E-02 Markov E=    -119.961733418099     t=      143.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2282 E=    -119.684172720339     steps=   93 RMS= 0.64950E-02 Markov E=    -119.961733418099     t=      143.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2283 E=    -119.547204289521     steps=  103 RMS= 0.71137E-02 Markov E=    -119.961733418099     t=      143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2284 E=    -119.981516870253     steps=  124 RMS= 0.78419E-02 Markov E=    -119.961733418099     t=      143.9
guidesymopt> initial guidesym value for identity orientation=    -20.09048569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35219340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00442237     iterations=    12 aa     -1.33831        0.486301        0.183962    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41000367     iterations=     7 aa     -1.40812         2.14455         1.51330    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53711796     iterations=    25 aa     0.779587        -3.50006        -1.57161    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60384758     iterations=    21 aa     0.314492         2.25528        -1.03566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33996358     iterations=    11 aa     0.233936         2.90294       -0.421405    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60384758     iterations=    13 aa     0.900916       -0.568509        0.453569    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18003836     iterations=    16 aa    -0.786329        0.544001        0.369022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01264805     iterations=    12 aa     -1.86740        -1.19694        0.386544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02536227     iterations=    11 aa     0.597925        -2.69862       -0.193419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29716892     iterations=    11 aa     -1.99951         1.14791        0.427374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78273700     iterations=     9 aa     0.244014        -1.39527       -0.490517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17793094     iterations=     8 aa      1.42986       -0.235538       -0.819929E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18003836     iterations=    16 aa     -1.08977       -0.180124         1.76988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98120806     iterations=     8 aa    -0.705463        -2.30543       -0.100009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38375745     iterations=    11 aa     -1.47927       -0.903033        0.490704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41000367     iterations=    26 aa    -0.848694       -0.664713       -0.136980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02536227     iterations=    14 aa      2.09077         2.41269        0.615051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34166524     iterations=    15 aa     -2.40825         1.72691         1.35119    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18003836     iterations=    16 aa     0.667606         1.07507        -2.38402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36415228     iterations=    11 aa     -1.64891         2.47842       -0.308603E-01
guidesymopt> BEST orientation guidesym value     -21.18003836     for aa     -1.089772942       -0.1801237218         1.769884245     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9815169     RMS=    0.7841872883E-02
guidesymcheck> mean and sd:         0.3182174286        0.2307632965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2417114127        1.2417114127       -3.2989781329
guidesymcheck> mean and sd:         0.3347942585        0.2691151180 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3028938793        1.6702599491       -3.7747307001
      20        1.3816195542        1.6418794723       -3.6091960747
guidesymcheck> suggest replacing atom       20 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2285 E=     -119.0655864025 steps=   55 RMS= 0.76960E-02                               t=      143.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2286 E=     -119.7807510288 steps=   63 RMS= 0.74423E-02                               t=      144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2287 E=    -118.731442261583     steps=   97 RMS= 0.71578E-02 Markov E=    -119.981516870253     t=      144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2288 E=    -119.885684517215     steps=   83 RMS= 0.76285E-02 Markov E=    -119.981516870253     t=      144.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2289 E=    -119.274317742629     steps=   61 RMS= 0.78533E-02 Markov E=    -119.981516870253     t=      144.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2290 E=    -119.019679182865     steps=  116 RMS= 0.68294E-02 Markov E=    -119.981516870253     t=      144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2291 E=    -119.006947810032     steps=  125 RMS= 0.70742E-02 Markov E=    -119.981516870253     t=      144.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2292 E=    -120.375411468192     steps=  137 RMS= 0.65109E-02 Markov E=    -119.981516870253     t=      144.3
guidesymopt> initial guidesym value for identity orientation=    -20.44223562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76511283    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86589263     iterations=    13 aa    -0.167626        0.921454         1.83053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84819140     iterations=    12 aa    -0.562672E-02     1.16747         1.25353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37986246     iterations=    10 aa      2.10363        0.595857         2.29711    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17239795     iterations=    13 aa      1.30514        0.932230        -3.02104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37986246     iterations=    11 aa     -2.12603       -0.226015         2.01180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49546142     iterations=    12 aa      1.36693       -0.728337       -0.669545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75863701     iterations=     9 aa     -1.13683         2.13059       -0.510623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86589263     iterations=    20 aa     0.927979       -0.417016        -2.23655    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17239795     iterations=    11 aa      2.34357        0.775110         1.16066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80555717     iterations=    11 aa    -0.372050       -0.851273        -2.14501    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17239795     iterations=    16 aa    -0.248065        0.978374       -0.972276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55559883     iterations=    11 aa      1.14567       -0.180965        -2.38975    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17239795     iterations=    12 aa      2.09368       -0.744319        0.508276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55559883     iterations=    12 aa    -0.944747        -2.05989       -0.518172E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94026621     iterations=    10 aa      1.70650         1.17142       -0.201291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86589263     iterations=    17 aa    -0.457752        -2.37551        0.582895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93938862     iterations=     8 aa    -0.735107E-01    -1.18255        -1.53104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94026621     iterations=     7 aa     -1.10350         1.20325        -2.72963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76511283     iterations=    11 aa     0.383755        0.124752         2.07873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15701343     iterations=     8 aa     -2.05237       -0.755404        -1.38780    
guidesymopt> BEST orientation guidesym value     -21.17239795     for aa      1.305143573        0.9322300392        -3.021043783     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3754115     RMS=    0.6510917312E-02
guidesymcheck> mean and sd:         0.4041052051        0.2858979163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2799362454        1.2799362454       -3.2744138824
guidesymcheck> mean and sd:         0.4205854505        0.3027164845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.3645926042        1.4673100008       -3.6073171747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2293 E=    -120.035145043378     steps=   63 RMS= 0.53923E-02 Markov E=    -120.375411468192     t=      144.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2294 E=    -119.242880747250     steps=  111 RMS= 0.79414E-02 Markov E=    -120.375411468192     t=      144.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2295 E=    -118.348125311782     steps=  122 RMS= 0.69497E-02 Markov E=    -120.375411468192     t=      144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2296 E=    -120.383052973139     steps=   51 RMS= 0.48740E-02 Markov E=    -120.375411468192     t=      144.6
guidesymopt> initial guidesym value for identity orientation=    -20.41521929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73669979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87953569     iterations=    13 aa     -1.51772        -1.77088        0.966192E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57190803     iterations=    11 aa     -1.05046        0.659647         2.60227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72180438     iterations=    10 aa     -1.68425       -0.438195        -1.90172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27395288     iterations=    13 aa     -1.14658         1.40999         1.71857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73669979     iterations=    13 aa     0.356907        0.525219         3.24084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85831711     iterations=    26 aa     -1.50105        -1.42553       -0.143366    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93516554     iterations=    11 aa    -0.775871       -0.756668        0.311425E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48921185     iterations=    26 aa      1.12859         2.99929       -0.116784    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93516554     iterations=    11 aa      2.21308       -0.924096E-01   -0.969823    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93516554     iterations=    19 aa     -1.06137       -0.352460       -0.811544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51358255     iterations=     9 aa    -0.256763         2.41431        -1.95124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48245714     iterations=    16 aa     -1.50910        0.611961       -0.470544    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93516554     iterations=     9 aa     0.452785         2.08903        0.710184    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85831711     iterations=    12 aa    -0.549520         1.19306         1.99054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17734878     iterations=     9 aa     0.838948         1.21794       -0.966143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27395288     iterations=    16 aa     -1.00878        -1.28160       -0.351700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48245714     iterations=    11 aa      1.16360        -1.15934        -1.10231    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18852129     iterations=    23 aa    -0.295673        0.951880       -0.875033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71180774     iterations=     7 aa     0.760927        0.688577         2.38288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48245714     iterations=    16 aa      1.44782       -0.555920       -0.454194    
guidesymopt> BEST orientation guidesym value     -21.18852129     for aa    -0.2956730056        0.9518795633       -0.8750328540     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3830530     RMS=    0.4874017656E-02
guidesymcheck> mean and sd:         0.3974377053        0.2849957582 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4161334141        0.3035579435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2297 E=    -120.382485618377     steps=   51 RMS= 0.65307E-02 Markov E=    -120.383052973139     t=      144.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2298 E=    -120.475428308949     steps=  117 RMS= 0.60416E-02 Markov E=    -120.382485618377     t=      144.7
guidesymopt> initial guidesym value for identity orientation=    -20.28632379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09260559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82454467     iterations=    22 aa    -0.252629       -0.980475        0.767665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83672944     iterations=    11 aa    -0.929748        0.339753        0.844866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20805267     iterations=    11 aa     0.614943        -1.99208        -1.54503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20805267     iterations=     8 aa     0.698204        -1.93497        -1.48914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59548921     iterations=     8 aa    -0.432003        0.921700        -1.29820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46746412     iterations=    10 aa      2.29529        0.928777       -0.349915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31239494     iterations=    10 aa     0.263212       -0.286958         1.62119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38211708     iterations=    12 aa     0.802742         3.03562       -0.188095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46746412     iterations=    10 aa      2.00947         1.40158       -0.154692    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09260559     iterations=     7 aa     -1.93512        -1.28866       -0.180880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38646043     iterations=    19 aa      1.29355        0.496827        0.537738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27027987     iterations=     9 aa     -2.21897        -1.87626        0.578047    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63213401     iterations=    13 aa    -0.310342         1.04453         1.34050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27027987     iterations=    13 aa      1.42997         2.73600       -0.675161    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09260559     iterations=    21 aa     0.626154        -1.49242        -3.45570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04608247     iterations=     6 aa    -0.162735        -1.65527         2.44211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57236868     iterations=    17 aa      1.04607        -1.28783        0.718027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20452385     iterations=    14 aa      1.08537        -1.61169         1.68104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82454467     iterations=    16 aa     0.110110E-01    -1.05979         1.24426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31239494     iterations=     9 aa      2.63942         1.27988       -0.444609    
guidesymopt> BEST orientation guidesym value     -21.09260559     for aa     0.6261536237        -1.492418045        -3.455701970     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4754283     RMS=    0.6041624854E-02
guidesymcheck> mean and sd:         0.4100132817        0.2981490470 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089239454        0.3296584831 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.4525207595        1.5838344646       -3.6425626834
      22        1.8512746490        2.9437683243       -3.5589418219
guidesymcheck> suggest replacing atom       22 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2299 E=     -120.2243244223 steps=   87 RMS= 0.72430E-02                               t=      144.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2300 E=     -120.0612141177 steps=  114 RMS= 0.68142E-02                               t=      144.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2301 E=    -120.488445947791     steps=  155 RMS= 0.53971E-02 Markov E=    -120.475428308949     t=      144.9
guidesymopt> initial guidesym value for identity orientation=    -20.39763970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20442039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89778276     iterations=    16 aa     0.527756         1.03405        0.374050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81567680     iterations=    26 aa      1.22858        0.298826         1.67043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33601805     iterations=     7 aa      1.78350        0.864310        0.843872E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89778276     iterations=    12 aa    -0.895808        -1.78754        0.281756    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20442039     iterations=    19 aa    -0.365913        0.997900         2.10198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33969619     iterations=     9 aa     0.618243       -0.154224         3.09415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69559799     iterations=    13 aa      2.12766        0.215177         1.09719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83595956     iterations=    22 aa     -2.68867        -1.51021        -1.51856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81567680     iterations=     9 aa     -2.19293       -0.404873         1.06126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50196680     iterations=    19 aa    -0.407426E-01    0.741350E-01   -0.663236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46160498     iterations=    10 aa     -1.50528        0.784449         1.42233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33601805     iterations=     9 aa      2.00067        0.129413       -0.415587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50196680     iterations=     8 aa     -1.03764        -2.92891       -0.119113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50196680     iterations=    10 aa    -0.853332E-01    0.175639E-01     1.06632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53433334     iterations=     8 aa      1.12242        -1.29401        -1.38878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36280362     iterations=    11 aa      1.42065       -0.279147       -0.780149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62913196     iterations=     8 aa     -2.09735        -1.66264         1.09178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50196680     iterations=     9 aa    -0.569308E-01    0.605880E-01   -0.159985    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20442039     iterations=    10 aa     0.436929E-01    -2.42495        0.799665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27091349     iterations=    11 aa     0.735586E-02     1.76033        0.123915    
guidesymopt> BEST orientation guidesym value     -21.20442039     for aa    -0.3659126650        0.9978995755         2.101983281     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4884459     RMS=    0.5397149384E-02
guidesymcheck> mean and sd:         0.4091279573        0.3149534363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3991907045        1.3991907045       -3.7522426861
guidesymcheck> mean and sd:         0.3950893959        0.3058925654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5917924295        2.1708066656       -3.5924683350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2302 E=    -119.684992977445     steps=  101 RMS= 0.62172E-02 Markov E=    -120.488445947791     t=      145.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2303 E=    -119.545519096651     steps=  114 RMS= 0.63972E-02 Markov E=    -120.488445947791     t=      145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2304 E=    -120.037674140982     steps=   57 RMS= 0.46206E-02 Markov E=    -120.488445947791     t=      145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2305 E=    -120.446890341607     steps=   96 RMS= 0.79494E-02 Markov E=    -120.488445947791     t=      145.2
guidesymopt> initial guidesym value for identity orientation=    -20.20790485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06401517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31268602     iterations=     8 aa     -1.08329        -2.09803         1.40825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26858509     iterations=    14 aa     0.853551E-01   -0.383770        0.752302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28147830     iterations=     8 aa    -0.777357         1.05328        0.758905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26858509     iterations=    12 aa      3.03319       -0.797539E-01   -0.584100    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06401517     iterations=    16 aa     0.811376        -1.48776        -3.45277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70086853     iterations=    12 aa     0.812483        0.647064       -0.735134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70086853     iterations=     9 aa     0.356510        0.951003        0.248693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90450232     iterations=    21 aa     0.458913        -2.21945       -0.753181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48086120     iterations=    10 aa      2.07690       -0.401275E-01     2.07007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55545237     iterations=    11 aa     0.391616        -2.34249         1.99066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96474126     iterations=    18 aa     -1.07216        0.855338        -2.67762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40713560     iterations=     5 aa     -2.43841        -1.21020       -0.553764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96474126     iterations=     7 aa    -0.838444       -0.466173       -0.582258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48086120     iterations=    10 aa     -1.29481         1.10237         1.13483    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06401517     iterations=    10 aa     -1.46957        -1.75493       -0.148927E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96474126     iterations=    17 aa     -2.60349         1.48698         1.49141    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06401517     iterations=    12 aa     -1.30007        -1.88555        0.822669E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24069288     iterations=     6 aa     -1.54616        -1.18106        -2.27827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85077538     iterations=    20 aa     0.833501        0.343420         1.90183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48057988     iterations=    15 aa    -0.223552       -0.476187E-01    0.482854    
guidesymopt> BEST orientation guidesym value     -21.06401517     for aa     0.8113757037        -1.487756689        -3.452774712     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4468903     RMS=    0.7949393726E-02
guidesymcheck> mean and sd:         0.4085248712        0.3100398151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5226706628        1.5226706628       -3.7946185513
guidesymcheck> mean and sd:         0.4103788985        0.3298154037 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5561770071        1.9532209848       -3.6981453990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2306 E=    -120.072869684541     steps=  196 RMS= 0.68695E-02 Markov E=    -120.446890341607     t=      145.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2307 E=    -120.451661967438     steps=   69 RMS= 0.76742E-02 Markov E=    -120.446890341607     t=      145.4
guidesymopt> initial guidesym value for identity orientation=    -20.21607038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07871435    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07871435     iterations=     8 aa     0.428622        0.740771        0.294336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50429803     iterations=    10 aa     -3.15503         1.15309        0.127558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90880840     iterations=    13 aa      1.45536         2.53067         1.52484    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07871435     iterations=    21 aa      1.30831        -2.26845         1.11025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24549849     iterations=     9 aa      1.74656        0.765360         2.21842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24549849     iterations=     6 aa    -0.583071         1.64135       -0.314535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50184640     iterations=    12 aa      2.09265       -0.510704E-01     2.04941    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07871435     iterations=    20 aa     0.282726        0.822014        0.656576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58715473     iterations=     7 aa     0.782918         1.60934         1.73482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42314565     iterations=     9 aa     0.727222        -2.55693        0.395873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50429803     iterations=     9 aa    -0.226773       -0.662321E-01    0.604375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95678632     iterations=    13 aa      2.30028        0.274858       -0.764037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26192449     iterations=     9 aa    -0.290620        0.717657       -0.120750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85837846     iterations=     7 aa     0.770089       -0.142615        0.858645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54544802     iterations=    10 aa     -1.10879        0.925282        -1.80829    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07871435     iterations=    11 aa    -0.836182        -2.15361        0.321033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90880840     iterations=    19 aa    -0.415197        0.917001       -0.845535    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07871435     iterations=    11 aa     0.817098        -2.38297        0.969750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90880840     iterations=    18 aa      1.78364        -1.23474        0.910289E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70042221     iterations=     7 aa      1.35119         2.15232        -1.27134    
guidesymopt> BEST orientation guidesym value     -21.07871435     for aa      1.308308076        -2.268453257         1.110249267     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4516620     RMS=    0.7674187688E-02
guidesymcheck> mean and sd:         0.4091534334        0.3285679758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5665064000        1.5665064000       -3.7093421311
guidesymcheck> mean and sd:         0.4090767505        0.3139755574 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.3947163721        1.6859494526       -3.4906397773
       1        1.5075287950        1.7867725496       -3.7885440614
guidesymcheck> suggest replacing atom        1 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2308 E=     -119.2791189283 steps=   90 RMS= 0.76618E-02                               t=      145.5
guidesymcheck> suggest replacing atom       26 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2309 E=     -119.6745965148 steps=   88 RMS= 0.73790E-02                               t=      145.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2310 E=    -119.909525057241     steps=   82 RMS= 0.61999E-02 Markov E=    -120.451661967438     t=      145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2311 E=    -118.875742630331     steps=  110 RMS= 0.76406E-02 Markov E=    -120.451661967438     t=      145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2312 E=    -120.489639644434     steps=  114 RMS= 0.62074E-02 Markov E=    -120.451661967438     t=      145.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.01046179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97287313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44974434     iterations=    12 aa      1.64523       -0.747232         1.40090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94868362     iterations=    11 aa    -0.408668E-01     2.17575        0.745310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65386724     iterations=    12 aa    -0.817197        0.429208        0.708565E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66221789     iterations=    22 aa    -0.630239        0.857394       -0.645315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54711725     iterations=    21 aa    -0.797594        -1.74885         1.56284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94868362     iterations=    16 aa     -1.18388       -0.113133        -1.55348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54711725     iterations=     7 aa     -1.63664       -0.186763        0.628341E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20531860     iterations=    11 aa     0.873215E-01    0.284363       -0.217078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44974434     iterations=     9 aa    -0.430245        -1.59836       -0.733021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94868362     iterations=    11 aa     0.956561        -1.04561         2.36757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94868362     iterations=    14 aa    -0.108725        -1.09485        0.918292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44974434     iterations=    11 aa    -0.316132        -1.61085       -0.627815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54711725     iterations=     9 aa    -0.942526        -1.61418         1.42865    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97287313     iterations=    16 aa     -1.18587         3.11927        -1.31917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58093649     iterations=    15 aa      1.13466        0.465822         2.20781    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97287313     iterations=    13 aa      1.04991       -0.237381        -2.10396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54711725     iterations=    13 aa    -0.147757        -2.16938         1.99509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22554423     iterations=    19 aa     -1.15888       -0.748912        0.457922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65386724     iterations=    18 aa    -0.739526        0.555671       -0.227497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56683798     iterations=     9 aa     -1.99807         1.10789        0.236706    
guidesymopt> BEST orientation guidesym value     -20.97287313     for aa     -1.185870497         3.119266817        -1.319165977     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4896396     RMS=    0.6207442948E-02
guidesymcheck> mean and sd:         0.4172817633        0.3160557781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5803806445        1.5803806445       -3.5480383745
guidesymcheck> mean and sd:         0.4594628158        0.3881367344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9715573362        2.6472929107       -3.8219825131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2313 E=    -118.488823579159     steps=   84 RMS= 0.67763E-02 Markov E=    -120.489639644434     t=      145.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2314 E=    -119.264171852993     steps=  175 RMS= 0.71131E-02 Markov E=    -120.489639644434     t=      145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2315 E=    -119.548220151589     steps=   66 RMS= 0.77510E-02 Markov E=    -120.489639644434     t=      145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2316 E=    -120.488920099011     steps=   66 RMS= 0.78203E-02 Markov E=    -120.489639644434     t=      145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2317 E=    -119.391370610458     steps=  139 RMS= 0.57421E-02 Markov E=    -120.488920099011     t=      146.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2318 E=    -120.144928728373     steps=  129 RMS= 0.66562E-02 Markov E=    -120.488920099011     t=      146.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2319 E=    -120.600889493756     steps=   64 RMS= 0.56909E-02 Markov E=    -120.488920099011     t=      146.1
guidesymopt> initial guidesym value for identity orientation=    -20.10762567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85492708    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33240979     iterations=    10 aa    -0.234348        0.210450         2.25138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43207132     iterations=     9 aa     0.488768        -1.89780       -0.561480E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85492708     iterations=    11 aa     0.929942         2.92315         1.34199    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22655788     iterations=    14 aa     0.556914        0.703843        0.174660E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61391407     iterations=    20 aa      1.07416        -1.25388        0.708890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06327524     iterations=     6 aa     -1.57965        -2.43815       -0.621764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22655788     iterations=    12 aa    -0.362132E-01    0.973397         1.32768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19752903     iterations=     9 aa     -2.36786       -0.969405        0.168105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62442468     iterations=     8 aa     -1.48623        0.768714       -0.854460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27991264     iterations=    10 aa     -1.69481         1.26662         1.52187    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22655788     iterations=    13 aa     0.153050        -2.36387        0.771983    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22655788     iterations=    12 aa     0.770507        0.489273       -0.607560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98241901     iterations=    29 aa     -2.36860         1.42953         1.60092    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22655788     iterations=    16 aa    -0.519084        0.991329         2.13160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71822262     iterations=     7 aa     -1.90531        -1.83357         1.43575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16153968     iterations=     8 aa    -0.262856        -2.15926        -1.88411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32975147     iterations=    14 aa    -0.696289        -1.74171        -2.55556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22655788     iterations=     6 aa    -0.665283        -2.17721        0.408847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61391407     iterations=    13 aa     -1.07178        -1.43114        -1.34467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61391407     iterations=     7 aa      1.68914       -0.662335         1.42590    
guidesymopt> BEST orientation guidesym value     -21.22655788     for aa     0.5569138233        0.7038426536        0.1746601343E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6008895     RMS=    0.5690874865E-02
guidesymcheck> mean and sd:         0.4224397197        0.4064051388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.7307669030        2.7307669030       -3.8060667431
guidesymcheck> mean and sd:         0.3871646160        0.3083645849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3214155030        2.1130788324       -3.9117226393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2320 E=    -120.082785262673     steps=  158 RMS= 0.65284E-02 Markov E=    -120.600889493756     t=      146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2321 E=    -120.367096080923     steps=  118 RMS= 0.67329E-02 Markov E=    -120.600889493756     t=      146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2322 E=    -119.704977166236     steps=   80 RMS= 0.79207E-02 Markov E=    -120.600889493756     t=      146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2323 E=    -118.254930032816     steps=  100 RMS= 0.74166E-02 Markov E=    -120.600889493756     t=      146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2324 E=    -120.433837003970     steps=   59 RMS= 0.58515E-02 Markov E=    -120.600889493756     t=      146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2325 E=    -119.265201066808     steps=   91 RMS= 0.75782E-02 Markov E=    -120.600889493756     t=      146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2326 E=    -118.802490029485     steps=   99 RMS= 0.69869E-02 Markov E=    -120.600889493756     t=      146.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2327 E=    -119.826654782108     steps=  106 RMS= 0.63474E-02 Markov E=    -120.600889493756     t=      146.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2328 E=    -120.453436334821     steps=   65 RMS= 0.70201E-02 Markov E=    -120.600889493756     t=      146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2329 E=    -118.206757865694     steps=   82 RMS= 0.75546E-02 Markov E=    -120.600889493756     t=      146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2330 E=    -119.187043718767     steps=  123 RMS= 0.67906E-02 Markov E=    -120.600889493756     t=      146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2331 E=    -120.473553176002     steps=  182 RMS= 0.69530E-02 Markov E=    -120.600889493756     t=      146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2332 E=    -119.842789346720     steps=   98 RMS= 0.69463E-02 Markov E=    -120.600889493756     t=      147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2333 E=    -120.810768136591     steps=   77 RMS= 0.74175E-02 Markov E=    -120.600889493756     t=      147.0
guidesymopt> initial guidesym value for identity orientation=    -20.09112599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80566272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80566272     iterations=    27 aa     0.638229        -2.29586       -0.774643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27099965     iterations=    18 aa     0.225078E-01     1.82488        -1.96130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16627337     iterations=     9 aa    -0.604108        -3.13479        0.649429    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03162982     iterations=    15 aa     -1.28517         2.03427         1.28706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45478894     iterations=    12 aa    -0.954709         1.94926         1.57765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80566272     iterations=    18 aa      2.07205       -0.899992        0.145185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94831496     iterations=    13 aa      1.64051         1.49797       -0.114792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74051296     iterations=    10 aa     0.950770        0.967847         2.53386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28664548     iterations=    10 aa     0.595392       -0.432872         2.44952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54887694     iterations=     9 aa      2.24676        0.203411         1.84266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80740298     iterations=    15 aa      2.41043        0.445189        0.771546    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03162982     iterations=    22 aa     0.929712        -1.04543         2.31370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80566272     iterations=    16 aa    -0.948441       -0.163809         1.33137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33057479     iterations=     8 aa     0.366623       -0.316121E-01    -2.75148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70678809     iterations=    15 aa     0.828420        -2.39482         2.38731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74051296     iterations=     8 aa     0.200193        -1.04698        -1.38262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37050977     iterations=     4 aa     0.783423        -1.07680        -1.00693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28664548     iterations=    14 aa     -1.86887         2.06549        0.696753    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25005447     iterations=     9 aa     -1.18716        0.790790         2.94620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60503727     iterations=    13 aa    -0.584019         1.49727        0.164600    
guidesymopt> BEST orientation guidesym value     -21.25005447     for aa     -1.187156212        0.7907903536         2.946197424     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8107681     RMS=    0.7417541089E-02
guidesymcheck> mean and sd:         0.4222727893        0.4085568075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.7280900538        2.7280900538       -3.7956561993
guidesymcheck> mean and sd:         0.3794829730        0.2914924942 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.2567748854        2.2589422182       -4.0009916901
      39        1.2907850877        1.8789956616       -3.3717823228
guidesymcheck> suggest replacing atom       39 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2334 E=     -119.7530328546 steps=   57 RMS= 0.62634E-02                               t=      147.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2335 E=     -120.3204875558 steps=   61 RMS= 0.78644E-02                               t=      147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2336 E=    -120.620688133539     steps=   86 RMS= 0.70151E-02 Markov E=    -120.810768136591     t=      147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2337 E=    -120.608547316655     steps=  132 RMS= 0.74838E-02 Markov E=    -120.810768136591     t=      147.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2338 E=    -119.010956840574     steps=   62 RMS= 0.59790E-02 Markov E=    -120.810768136591     t=      147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2339 E=    -120.111902548898     steps=   75 RMS= 0.68977E-02 Markov E=    -120.810768136591     t=      147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2340 E=    -120.817194434565     steps=   72 RMS= 0.76711E-02 Markov E=    -120.810768136591     t=      147.3
guidesymopt> initial guidesym value for identity orientation=    -20.22146117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91268704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38125382     iterations=    11 aa      1.69596       -0.198240        0.271009    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71783540     iterations=    15 aa    -0.187346        -1.76591       -0.530821    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95274245     iterations=    19 aa     0.643037         2.47356       -0.998267    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07599535     iterations=    21 aa     -1.78846         2.02075         1.32830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51753276     iterations=    14 aa      1.30805         1.03671        0.383908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95274245     iterations=    10 aa     -1.84935         1.37557        0.123915    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07599535     iterations=     6 aa     -1.07589        0.128937        -1.82480    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07599535     iterations=    15 aa      1.03054       -0.913409         2.76471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89927343     iterations=     8 aa     -1.10027        -1.34501         1.22605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91268704     iterations=    23 aa     0.147561         1.11367        -2.10662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68535619     iterations=     7 aa      1.13436        0.785685E-01    0.907784    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54912124     iterations=    14 aa     -2.45970        0.732388        -1.10961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68535619     iterations=     8 aa     0.801569         2.45331        -1.55828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91268704     iterations=    13 aa      1.16094         1.11806        -3.20939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71783540     iterations=     9 aa     -1.54191        0.489131         1.62794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47149396     iterations=    13 aa    -0.852666        -2.72729        0.407878E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37317065     iterations=    13 aa     -1.22688        -1.58404        -1.81306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37317065     iterations=    15 aa     -1.79161       -0.204517         1.67988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07599535     iterations=    14 aa      1.01414       -0.919112         2.74677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46621586     iterations=     7 aa    -0.852833        -2.86490        0.137657    
guidesymopt> BEST orientation guidesym value     -21.54912124     for aa     -2.459704168        0.7323884087        -1.109608925     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8171944     RMS=    0.7671128503E-02
guidesymcheck> mean and sd:         0.3754895014        0.3322572279 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.4073778914        1.4073778914       -3.0715477392
       2        1.4168709831        1.4168709831       -3.5312324685
      57        1.4400504035        1.4400504035       -3.9228525491
guidesymcheck> suggest replacing atom       57 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2341 E=     -120.1709470076 steps=   44 RMS= 0.54632E-02                               t=      147.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2342 E=     -120.4810951978 steps=  112 RMS= 0.63320E-02                               t=      147.5
guidesymcheck> mean and sd:         0.4003712891        0.4324802663 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.9791839974        3.4993992988       -3.7822267421
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2343 E=    -119.719941077660     steps=   73 RMS= 0.64401E-02 Markov E=    -120.817194434565     t=      147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2344 E=    -120.874660504958     steps=   96 RMS= 0.75016E-02 Markov E=    -120.817194434565     t=      147.6
guidesymopt> initial guidesym value for identity orientation=    -20.18910753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89250464    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89250464     iterations=    17 aa      2.17871         1.16599         1.02032    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89250464     iterations=    18 aa    -0.888655E-02     1.08040        -1.91561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34935253     iterations=     8 aa    -0.706376        -1.09164         1.40930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53624064     iterations=    13 aa     0.183554         1.90843         1.54346    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00130670     iterations=    16 aa     -1.11511        0.305525        -2.12975    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00130670     iterations=    14 aa    -0.919441E-01   -0.971811         1.06627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26752683     iterations=    13 aa    -0.165307        0.214668        -1.95127    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00130670     iterations=    14 aa    -0.293226       -0.898030        0.658629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89250464     iterations=    15 aa      1.75987         2.02340         1.28089    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.57219944     iterations=    11 aa     0.948877E-01    0.937815         1.08313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84813260     iterations=    24 aa     0.595935         1.78584         1.76304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66048286     iterations=    16 aa      1.20731        -1.33714        0.699402    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.57219944     iterations=    13 aa     0.879763        0.318050        -1.00537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55530852     iterations=    13 aa      1.14378         1.39655       -0.399149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84813260     iterations=    15 aa    -0.594952        -1.82879         1.74805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43664180     iterations=    10 aa      2.63023        -1.51783        0.418197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84939663     iterations=    15 aa     0.439026         2.48389       -0.948749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39755084     iterations=    12 aa     0.739698E-01    0.152608        0.770260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44027160     iterations=     7 aa     0.663454        -1.16824        -1.56978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61711725     iterations=    11 aa     -1.00617       -0.393670        -1.69481    
guidesymopt> BEST orientation guidesym value     -21.57219944     for aa     0.9488766601E-01    0.9378146590         1.083126303     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8746605     RMS=    0.7501555141E-02
guidesymcheck> mean and sd:         0.3583323328        0.2937507767 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3637897639        0.3305630884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4717558682        2.1334522827       -3.0188568331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2345 E=    -119.233489749432     steps=   72 RMS= 0.79648E-02 Markov E=    -120.874660504958     t=      147.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2346 E=    -120.240741542880     steps=   69 RMS= 0.60758E-02 Markov E=    -120.874660504958     t=      147.7
guidesymopt> initial guidesym value for identity orientation=    -20.13922544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84563461    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.57100792     iterations=     9 aa     0.667711        0.626278       -0.234579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92569658     iterations=    11 aa     -2.01284         1.84719         1.39496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59330469     iterations=    13 aa     -1.16668         1.51247        -2.01991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38709451     iterations=    12 aa     -1.46662        -2.56583        0.164677E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92569658     iterations=    16 aa      2.37031        0.817114E-01   -0.932705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49929411     iterations=    15 aa      1.88990        0.538417        -1.22001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26480962     iterations=     9 aa    -0.190039       -0.118857         1.06775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85495257     iterations=    12 aa    -0.311532         1.01006        -1.08692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92569658     iterations=    14 aa      2.35359        0.156115       -0.902540    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.57100792     iterations=    11 aa    -0.413218        -2.24907        0.547852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41015819     iterations=     6 aa    -0.215999         1.91333         2.30713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85495257     iterations=    13 aa    -0.297527         1.01736        -1.11339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17882276     iterations=     8 aa     0.177988         1.50045        0.116091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18036805     iterations=    13 aa      2.81357        -1.78442       -0.539423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49929411     iterations=     7 aa    -0.770932         1.78416         1.15428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85495257     iterations=    11 aa     -1.02394        0.180402        0.914208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84563461     iterations=    11 aa    -0.694246         2.17896       -0.726681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27477497     iterations=     8 aa     0.133641        0.917120       -0.509624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85495257     iterations=    20 aa     -1.80257        -2.11939        -1.51887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85495257     iterations=    11 aa     0.457816         1.20772        -2.25002    
guidesymopt> BEST orientation guidesym value     -21.57100792     for aa     0.6677112347        0.6262780426       -0.2345788978     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2407415     RMS=    0.6075755908E-02
guidesymcheck> mean and sd:         0.3430823562        0.2758543419 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3501379446        0.3143611389 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.3347145799        1.4108461860       -3.5946423775
      39        1.5014929091        2.1347927563       -3.0565000892
guidesymcheck> suggest replacing atom       39 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2347 E=     -120.9466295100 steps=   80 RMS= 0.78537E-02                               t=      147.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2348 E=     -119.1405893511 steps=   86 RMS= 0.66705E-02                               t=      147.8
guidesymcheck> new minimum improves the energy from     -120.2407415     to     -120.9466295    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2349 E=    -120.948765559018     steps=   69 RMS= 0.65512E-02 Markov E=    -120.946629509978     t=      147.9
guidesymopt> initial guidesym value for identity orientation=    -20.18667367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90695403    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95064911     iterations=     8 aa     0.406794         2.23073        0.636867    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95064911     iterations=    12 aa     -1.10084        0.247491        -1.88520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90434257     iterations=    10 aa    -0.154921         2.41292       -0.717117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40738489     iterations=    11 aa     0.297243        0.103256        -1.86878    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35515383     iterations=    18 aa     0.991071       -0.102972E-01    -1.66937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69852612     iterations=    18 aa      1.30734        0.875329        0.788947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53993280     iterations=     9 aa    -0.485796         1.50500        0.621659E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39605808     iterations=    12 aa     -2.20628        -1.95009       -0.272536E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90434257     iterations=     8 aa      2.57820         1.62827        -1.32685    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35515383     iterations=     8 aa     -1.04328        0.828652         2.86771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17860177     iterations=     7 aa     0.979915        0.311157E-01   -0.362433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95064911     iterations=    13 aa     -1.02021       -0.115292        -1.28634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44084349     iterations=     9 aa      2.63928       -0.266624        -1.35361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63404464     iterations=    12 aa     -1.72445        0.169948         1.90993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79462664     iterations=    21 aa      1.73085         1.96898         1.60602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15455871     iterations=     8 aa    -0.125550        0.897848       -0.174984E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95064911     iterations=    19 aa      2.32725        -1.05867        -1.24342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69852612     iterations=    11 aa     -1.57941        0.500164       -0.613002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31842322     iterations=    13 aa    -0.695551        0.468560        -1.55478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17860177     iterations=     8 aa     -1.28564         2.20974        -1.29486    
guidesymopt> BEST orientation guidesym value     -21.35515383     for aa     -1.043283073        0.8286523768         2.867714951     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9487656     RMS=    0.6551232703E-02
guidesymcheck> mean and sd:         0.3994246067        0.3137591872 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3838699440        0.3343798230 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6029651325        2.4279645661       -3.9663565706
       2        1.6343672207        1.8384716221       -3.5685671595
guidesymcheck> suggest replacing atom        2 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2350 E=     -118.9769152958 steps=   59 RMS= 0.72221E-02                               t=      147.9
guidesymcheck> suggest replacing atom       57 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2351 E=     -120.1160324558 steps=   70 RMS= 0.77666E-02                               t=      148.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2352 E=    -119.795669536078     steps=   90 RMS= 0.72176E-02 Markov E=    -120.948765559018     t=      148.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2353 E=    -119.027899121735     steps=   95 RMS= 0.69744E-02 Markov E=    -120.948765559018     t=      148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2354 E=    -120.623785926687     steps=   96 RMS= 0.79025E-02 Markov E=    -120.948765559018     t=      148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2355 E=    -120.303142620147     steps=   72 RMS= 0.67108E-02 Markov E=    -120.948765559018     t=      148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2356 E=    -119.033244531646     steps=  103 RMS= 0.77992E-02 Markov E=    -120.948765559018     t=      148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2357 E=    -120.779745443721     steps=   62 RMS= 0.73431E-02 Markov E=    -120.948765559018     t=      148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2358 E=    -118.489495335152     steps=  125 RMS= 0.57285E-02 Markov E=    -120.948765559018     t=      148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2359 E=    -119.734462012354     steps=  125 RMS= 0.71205E-02 Markov E=    -120.948765559018     t=      148.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2360 E=    -120.741751789277     steps=  113 RMS= 0.79328E-02 Markov E=    -120.948765559018     t=      148.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2361 E=    -121.012065128827     steps=   80 RMS= 0.62631E-02 Markov E=    -120.948765559018     t=      148.5
guidesymopt> initial guidesym value for identity orientation=    -20.14766544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87061853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85071707     iterations=     9 aa     0.946794         2.42090        -1.07544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37352365     iterations=    10 aa     0.405129       -0.945667         1.25768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85071707     iterations=     8 aa     0.951627        0.723815E-01     1.60089    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27436474     iterations=    12 aa     -1.75717        -1.45899       -0.209368    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27436474     iterations=    10 aa     -1.36429        -1.82111        0.372065E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41129909     iterations=    14 aa     -1.22992         1.11144        0.773281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83144177     iterations=    14 aa      1.96265        0.872301       -0.632802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34962741     iterations=    11 aa    -0.562107        -2.82681        0.656010E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51019693     iterations=    12 aa     0.298304         1.41944       -0.805975    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27436474     iterations=    19 aa    -0.600769        0.944637         2.29301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85071707     iterations=    16 aa     0.403804       -0.758644       -0.562925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29728957     iterations=     7 aa     0.726671         1.59179         1.05390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20992708     iterations=     7 aa     0.164884       -0.179456        0.788942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87061853     iterations=    20 aa    -0.435247        0.828018       -0.851296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83144177     iterations=    15 aa     -1.01446       -0.441743       -0.965358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39628792     iterations=    10 aa     0.715459         1.55389       -0.947323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87061853     iterations=    16 aa    -0.160249        -2.46453        -1.01473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51019693     iterations=    14 aa      1.30138         1.09702        -1.84244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25147760     iterations=     8 aa    -0.418613        -2.42324        -1.72579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11270205     iterations=     9 aa    -0.404739         1.16649        0.610408    
guidesymopt> BEST orientation guidesym value     -21.27436474     for aa     -1.757171727        -1.458992712       -0.2093678287     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0120651     RMS=    0.6263121425E-02
guidesymcheck> mean and sd:         0.3827381801        0.3181471345 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.3831999631        1.3831999631       -3.9770402543
       2        1.5898884309        1.5898884309       -3.5396302404
guidesymcheck> suggest replacing atom        2 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2362 E=     -118.9775505303 steps=   44 RMS= 0.55374E-02                               t=      148.6
guidesymcheck> suggest replacing atom       57 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2363 E=     -120.1348009413 steps=  108 RMS= 0.73057E-02                               t=      148.6
guidesymcheck> mean and sd:         0.4118643209        0.3211811909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2364 E=    -119.651481708862     steps=  102 RMS= 0.62369E-02 Markov E=    -121.012065128827     t=      148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2365 E=    -120.663253273513     steps=   85 RMS= 0.55922E-02 Markov E=    -121.012065128827     t=      148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2366 E=    -120.256223890912     steps=   73 RMS= 0.75461E-02 Markov E=    -121.012065128827     t=      148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2367 E=    -119.422048424989     steps=   62 RMS= 0.71914E-02 Markov E=    -121.012065128827     t=      148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2368 E=    -119.729696272514     steps=   69 RMS= 0.66193E-02 Markov E=    -121.012065128827     t=      148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2369 E=    -120.881914889422     steps=   65 RMS= 0.64971E-02 Markov E=    -121.012065128827     t=      148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2370 E=    -120.861930594920     steps=  121 RMS= 0.74154E-02 Markov E=    -121.012065128827     t=      149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2371 E=    -120.931742156451     steps=   73 RMS= 0.70491E-02 Markov E=    -121.012065128827     t=      149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2372 E=    -120.129505960817     steps=   73 RMS= 0.75379E-02 Markov E=    -121.012065128827     t=      149.0
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2373 E=    -120.674971072348     steps=   91 RMS= 0.79349E-02 Markov E=    -121.012065128827     t=      149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2374 E=    -121.008522389012     steps=   69 RMS= 0.73064E-02 Markov E=    -121.012065128827     t=      149.1
guidesymopt> initial guidesym value for identity orientation=    -20.16143997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67600893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84201330     iterations=    12 aa     0.516991         2.19387        0.585996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82298942     iterations=    22 aa      2.31875       -0.824384E-01    -1.11908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84201330     iterations=    11 aa      2.30900        0.168535       -0.801691    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27797054     iterations=     9 aa     -2.15558         1.93124        -1.33333    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27797054     iterations=    11 aa     0.345889        0.803282        0.506193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84201330     iterations=    16 aa    -0.594714       -0.743784        0.158969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22766255     iterations=    17 aa    -0.119175       -0.975458         2.28302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21044633     iterations=     7 aa    -0.131816       -0.232495        -1.74817    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27797054     iterations=    12 aa    -0.857191        0.882414         2.64636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84606338     iterations=     7 aa    -0.763183         2.21702       -0.464413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32341104     iterations=     7 aa    -0.405823E-01    0.265459        -1.91844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50095744     iterations=    14 aa     -1.71580        0.134161        -1.93701    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50095744     iterations=    10 aa      2.10962       -0.147009        -1.63898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13013315     iterations=    11 aa    -0.934428        -2.19069        0.991551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63061753     iterations=    13 aa     -1.61522       -0.311800        0.139019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69657084     iterations=     6 aa    -0.968193        0.367843        0.866375    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27797054     iterations=    11 aa     -2.30188       -0.569516       -0.663256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19784979     iterations=     9 aa    -0.833950         1.17088        0.463794E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21044633     iterations=     8 aa    -0.308984       -0.154565        -2.92054    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27797054     iterations=     8 aa     -1.18701        -1.94752        0.135915    
guidesymopt> BEST orientation guidesym value     -21.27797054     for aa     0.3458892573        0.8032823584        0.5061926038     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0085224     RMS=    0.7306357355E-02
guidesymcheck> mean and sd:         0.4124755092        0.3247303079 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3813952163        0.3156516098 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.3523398324        2.2494605722       -3.9686177941
       2        1.5393320840        1.7748313114       -3.5158138901
guidesymcheck> suggest replacing atom        2 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2375 E=     -118.9759566401 steps=   45 RMS= 0.69001E-02                               t=      149.2
guidesymcheck> suggest replacing atom       57 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2376 E=     -120.1126857817 steps=   86 RMS= 0.58286E-02                               t=      149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2377 E=    -120.104802343482     steps=  139 RMS= 0.50233E-02 Markov E=    -121.008522389012     t=      149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2378 E=    -119.596280478370     steps=  101 RMS= 0.79648E-02 Markov E=    -121.008522389012     t=      149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2379 E=    -121.010495339406     steps=   70 RMS= 0.70423E-02 Markov E=    -121.008522389012     t=      149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2380 E=    -120.700133153621     steps=   84 RMS= 0.53770E-02 Markov E=    -121.010495339406     t=      149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2381 E=    -119.918630149282     steps=   85 RMS= 0.65191E-02 Markov E=    -121.010495339406     t=      149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2382 E=    -119.933007461569     steps=  150 RMS= 0.75595E-02 Markov E=    -121.010495339406     t=      149.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2383 E=    -120.102080894902     steps=   64 RMS= 0.59086E-02 Markov E=    -121.010495339406     t=      149.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2384 E=    -120.934959800019     steps=   51 RMS= 0.75122E-02 Markov E=    -121.010495339406     t=      149.7
guidesymopt> initial guidesym value for identity orientation=    -20.30663312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84138440    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92207934     iterations=     7 aa    -0.453405         2.30599       -0.603922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41629168     iterations=    16 aa    -0.646239         1.01184        -1.41306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22959151     iterations=     9 aa      1.59877        -1.41148         1.11300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55817021     iterations=    13 aa     -1.20598         1.64089         1.48640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58078645     iterations=    13 aa    -0.227968        -1.75820       -0.589768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31212923     iterations=    17 aa     -1.43577       -0.401771       -0.282977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58078645     iterations=     9 aa     0.348176         1.41821       -0.849608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84138440     iterations=    13 aa     -1.12338        0.195642        0.836665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42598822     iterations=     6 aa      2.34229        0.554436        -1.10126    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06417020     iterations=    17 aa      1.31482         1.76081        0.119035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21777486     iterations=     9 aa    -0.622998       -0.479810        -1.94087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42598822     iterations=    12 aa     -2.82568        0.542194         1.52811    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30788165     iterations=    14 aa     0.594788        0.633651       -0.141054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74418658     iterations=    12 aa      1.17543        -1.82041       -0.163074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36187888     iterations=    13 aa      1.38378         2.10307        0.684518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06417020     iterations=    11 aa      2.06281        0.863427       -0.474284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40820883     iterations=     9 aa    -0.392357E-01    -3.05005       -0.310484    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.30788165     iterations=     8 aa     -2.22109       -0.750435       -0.583390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06417020     iterations=    19 aa    -0.612498       -0.722065        0.811182E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06417020     iterations=    14 aa      2.38896       -0.594382        -1.10423    
guidesymopt> BEST orientation guidesym value     -21.30788165     for aa     0.5947882502        0.6336510533       -0.1410540996     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9349598     RMS=    0.7512215509E-02
guidesymcheck> mean and sd:         0.4203824450        0.3239953805 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3932951998        0.3280794790 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.5194894489        2.3835517301       -3.8319864338
       2        1.6319184463        1.8164550334       -3.6378306794
guidesymcheck> suggest replacing atom        2 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2385 E=     -119.2013618105 steps=   60 RMS= 0.62729E-02                               t=      149.7
guidesymcheck> suggest replacing atom       57 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2386 E=     -119.3883534440 steps=   89 RMS= 0.78268E-02                               t=      149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2387 E=    -118.943191129610     steps=  120 RMS= 0.72096E-02 Markov E=    -120.934959800019     t=      149.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2388 E=    -121.057679619388     steps=   72 RMS= 0.73800E-02 Markov E=    -120.934959800019     t=      149.9
guidesymopt> initial guidesym value for identity orientation=    -20.21670506    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37101023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85497351     iterations=    16 aa     -2.08354        0.882034        0.507296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40027853     iterations=    10 aa     -2.08442        0.534977       -0.897339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59579605     iterations=    10 aa      1.27304        -1.03898        -1.24389    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37101023     iterations=    10 aa      1.17229        -2.30514         1.06420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74807648     iterations=    20 aa      1.14403        -1.71587       -0.429149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37226615     iterations=    10 aa     0.176737E-02   -0.209940       -0.737265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37226615     iterations=    10 aa     -2.89199        0.822425        0.245426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55060605     iterations=    12 aa      1.91069       -0.548998         1.43015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85497351     iterations=    14 aa      1.10494        0.650149         2.52428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24323210     iterations=    14 aa     0.621549        -2.82547        -1.21941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41106425     iterations=    14 aa     0.235151E-01    0.273641        0.501170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74807648     iterations=     6 aa     0.848728         1.34115        -2.56248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85497351     iterations=    13 aa     0.606325       -0.702108        0.125328E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55060605     iterations=    12 aa    -0.803250E-02     1.41844       -0.444224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31017575     iterations=     7 aa    -0.785391         1.41372         1.07898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01958364     iterations=    25 aa     -1.00870       -0.130627        -1.26287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40027853     iterations=    10 aa     0.945588        0.594926        0.145282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37226615     iterations=     7 aa    -0.414617         2.91191       -0.710859E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13845052     iterations=     9 aa     -1.48278       -0.554687         1.13373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54629786     iterations=     9 aa     -1.86133         1.31683         1.87642    
guidesymopt> BEST orientation guidesym value     -21.37101023     for aa      1.172292058        -2.305137925         1.064197467     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0576796     RMS=    0.7379986087E-02
guidesymcheck> mean and sd:         0.3623396268        0.2797980994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4074366557        1.4074366557       -3.6266710829
guidesymcheck> mean and sd:         0.4130706389        0.3627186280 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9927023220        2.5297219235       -3.7848997965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2389 E=    -121.057204102810     steps=   57 RMS= 0.66789E-02 Markov E=    -121.057679619388     t=      150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2390 E=    -119.717439465945     steps=  124 RMS= 0.48619E-02 Markov E=    -121.057204102810     t=      150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2391 E=    -121.057237858148     steps=   71 RMS= 0.78759E-02 Markov E=    -121.057204102810     t=      150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2392 E=    -120.475762258085     steps=   68 RMS= 0.67267E-02 Markov E=    -121.057237858148     t=      150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2393 E=    -121.056829012815     steps=   46 RMS= 0.70861E-02 Markov E=    -121.057237858148     t=      150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2394 E=    -120.647783958093     steps=  102 RMS= 0.71464E-02 Markov E=    -121.056829012815     t=      150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2395 E=    -120.321014371560     steps=   58 RMS= 0.69554E-02 Markov E=    -121.056829012815     t=      150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2396 E=    -119.997427148810     steps=   99 RMS= 0.71385E-02 Markov E=    -121.056829012815     t=      150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2397 E=    -120.675445437763     steps=  139 RMS= 0.61526E-02 Markov E=    -121.056829012815     t=      150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2398 E=    -121.057974881218     steps=   51 RMS= 0.40960E-02 Markov E=    -121.056829012815     t=      150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2399 E=    -121.057642733130     steps=   68 RMS= 0.57859E-02 Markov E=    -121.057974881218     t=      150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2400 E=    -120.318658936606     steps=  150 RMS= 0.79926E-02 Markov E=    -121.057642733130     t=      150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2401 E=    -121.057685567983     steps=   59 RMS= 0.61958E-02 Markov E=    -121.057642733130     t=      150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2402 E=    -121.057272216076     steps=   51 RMS= 0.76203E-02 Markov E=    -121.057685567983     t=      150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2403 E=    -120.254678478832     steps=   75 RMS= 0.79671E-02 Markov E=    -121.057272216076     t=      150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2404 E=    -119.443811140730     steps=  108 RMS= 0.55570E-02 Markov E=    -121.057272216076     t=      150.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2405 E=    -120.152479898043     steps=  133 RMS= 0.69838E-02 Markov E=    -121.057272216076     t=      150.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2406 E=    -121.057349956187     steps=  133 RMS= 0.68074E-02 Markov E=    -121.057272216076     t=      150.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2407 E=    -121.057235789150     steps=   68 RMS= 0.73555E-02 Markov E=    -121.057349956187     t=      150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2408 E=    -120.968981712078     steps=   75 RMS= 0.68734E-02 Markov E=    -121.057235789150     t=      150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2409 E=    -120.377819997367     steps=  117 RMS= 0.79727E-02 Markov E=    -121.057235789150     t=      151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2410 E=    -120.771079321601     steps=   84 RMS= 0.70103E-02 Markov E=    -121.057235789150     t=      151.0
guidesymopt> initial guidesym value for identity orientation=    -20.16636624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16372029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35767144     iterations=    11 aa     0.174443       -0.102256E-01    -1.76932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88283601     iterations=    14 aa     0.431891        -1.17763         2.04389    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88283601     iterations=    18 aa     -3.25034        0.717388         1.56088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66632866     iterations=    12 aa     0.295625        -2.11352        -2.24928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61135750     iterations=    10 aa     0.931025        0.733065         2.24496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62276886     iterations=    12 aa      1.59657       -0.830458         1.40111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31633760     iterations=    14 aa    -0.758969         1.22991        -2.07505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78660137     iterations=    15 aa    -0.494127        0.802590       -0.651935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19763496     iterations=     9 aa    -0.670723       -0.102851       -0.229567    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16372029     iterations=    20 aa      1.44921        -2.20458         1.13857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93214565     iterations=    13 aa     0.780090         1.84604        0.258659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30891029     iterations=     9 aa      2.14101       -0.640581         2.21912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88283601     iterations=    13 aa      1.90145        -2.00232        -1.54068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88283601     iterations=    16 aa     -3.02079         1.04558         1.60087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66632866     iterations=    11 aa     0.957673         1.38199         1.33668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20609707     iterations=     8 aa      1.15006         1.67483         1.93163    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16372029     iterations=    19 aa     0.958012        0.621741E-01    -1.57489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31633760     iterations=    22 aa    -0.896217       -0.807888        0.968466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61135750     iterations=    11 aa     -2.19011        -1.14759         1.06691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20609707     iterations=    12 aa      1.04631         1.81401         2.02359    
guidesymopt> BEST orientation guidesym value     -21.16372029     for aa      1.449205779        -2.204582516         1.138566262     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7710793     RMS=    0.7010282104E-02
guidesymcheck> mean and sd:         0.4047978885        0.3157417705 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9383106838        1.9383106838       -3.4534270630
guidesymcheck> mean and sd:         0.4542968038        0.4566566866 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        2.0454086522        2.7470130598       -2.5306210902
       1        2.9823926753        3.7133977553       -3.7765492737
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2411 E=     -119.0673333525 steps=   55 RMS= 0.68070E-02                               t=      151.1
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2412 E=     -120.7288504365 steps=   64 RMS= 0.74747E-02                               t=      151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2413 E=    -120.453425217406     steps=   57 RMS= 0.76008E-02 Markov E=    -120.771079321601     t=      151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2414 E=    -118.782655990120     steps=   76 RMS= 0.77987E-02 Markov E=    -120.771079321601     t=      151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2415 E=    -120.625752176500     steps=   91 RMS= 0.46664E-02 Markov E=    -120.771079321601     t=      151.3
guidesymopt> initial guidesym value for identity orientation=    -20.23910745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84347020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22617999     iterations=     8 aa    -0.169673        0.357606       -0.319513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67091170     iterations=    18 aa     -1.17162         2.78497       -0.993519    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94079663     iterations=    13 aa    -0.737134       -0.656952       -0.680456E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86490890     iterations=    15 aa     0.943493       -0.216711        -1.54615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29554815     iterations=    12 aa      2.30745        0.776209       -0.312387E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25266186     iterations=    11 aa     0.935745         1.04003       -0.349372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84347020     iterations=    14 aa     0.473327         1.12294        -2.35114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28219292     iterations=     6 aa     -1.07751        -1.18786       -0.686197    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94079663     iterations=     8 aa      2.32538       -0.389197        -1.01750    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33513772     iterations=    12 aa      1.63242       -0.102940        0.454755    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96904128     iterations=    20 aa    -0.920195       -0.691132       -0.545725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94079663     iterations=    20 aa     0.347953        -1.14738         1.98630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84347020     iterations=    24 aa     0.412062         1.12070        -2.27083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33513772     iterations=    11 aa     -1.56276       -0.174317        0.744582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67354174     iterations=    14 aa     0.630232       -0.912106         1.88319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36873342     iterations=     8 aa     0.220615        -1.66938        -2.22999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63118930     iterations=     9 aa     0.245782        -1.11347        -1.05277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67091170     iterations=     8 aa    -0.536382        -2.61101        0.692104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29930660     iterations=    11 aa      1.54612        -1.67797        0.707546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63118930     iterations=    12 aa      2.22788         1.73871        -1.67914    
guidesymopt> BEST orientation guidesym value     -20.96904128     for aa    -0.9201954953       -0.6911321221       -0.5457254018     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6257522     RMS=    0.4666414307E-02
guidesymcheck> mean and sd:         0.4712259307        0.3757525871 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4493771442        0.3799195775 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.3147357143        3.3319796838       -3.9511568246
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2416 E=    -119.797653757266     steps=  105 RMS= 0.66267E-02 Markov E=    -120.625752176500     t=      151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2417 E=    -119.432899204562     steps=   85 RMS= 0.46132E-02 Markov E=    -120.625752176500     t=      151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2418 E=    -119.711278589004     steps=  172 RMS= 0.71899E-02 Markov E=    -120.625752176500     t=      151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2419 E=    -120.423608510069     steps=   69 RMS= 0.51815E-02 Markov E=    -120.625752176500     t=      151.6
guidesymopt> initial guidesym value for identity orientation=    -19.93244021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69526961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02798515     iterations=    17 aa     0.304281         1.45599        0.564543    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71565847     iterations=    11 aa     -1.30326       -0.143018E-01    -1.66216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69526961     iterations=     9 aa     -1.60104         2.10834         1.15676    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48393167     iterations=     7 aa      1.12976        0.474853         1.95875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08944651     iterations=     7 aa      1.50020        -2.63579        0.172423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48393167     iterations=    12 aa    -0.769031         2.05079       -0.602941    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71565847     iterations=    10 aa     -1.49051         1.90134         1.47244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08526293     iterations=    12 aa     0.342878E-01    0.232678        0.551882    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71565847     iterations=    14 aa      2.02849       -0.535421         3.09039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34117796     iterations=    14 aa     0.497589       -0.729011        -2.91578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67107544     iterations=    13 aa      1.15244       -0.577538        -2.45568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43350846     iterations=     8 aa      1.61864       -0.466362E-01   -0.230486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28517121     iterations=    10 aa    -0.871979         1.44144        0.386844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26810692     iterations=    14 aa      1.68014       -0.150983         1.93928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04266153     iterations=     7 aa    -0.680102        0.443513        -1.46873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02248780     iterations=    13 aa      1.08332         1.70300         1.94138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28113431     iterations=    14 aa     -2.01370       -0.645499        -2.05576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48393167     iterations=     8 aa      1.00085       -0.285673        0.756118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67107544     iterations=    12 aa    -0.143265         1.04326         1.48233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58118080     iterations=    11 aa     -1.10195       -0.323350         1.84347    
guidesymopt> BEST orientation guidesym value     -20.71565847     for aa     -1.303261696       -0.1430179869E-01    -1.662164562     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4236085     RMS=    0.5181477437E-02
guidesymcheck> mean and sd:         0.5204844838        0.4468313699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.8024464509        2.8024464509       -3.8238206174
guidesymcheck> mean and sd:         0.4776314815        0.3459826068 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2420 E=    -118.095286169408     steps=  127 RMS= 0.64058E-02 Markov E=    -120.423608510069     t=      151.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2421 E=    -118.642178093972     steps=  144 RMS= 0.67154E-02 Markov E=    -120.423608510069     t=      151.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2422 E=    -119.605074532723     steps=  216 RMS= 0.77080E-02 Markov E=    -120.423608510069     t=      151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2423 E=    -120.421278377610     steps=   77 RMS= 0.68696E-02 Markov E=    -120.423608510069     t=      151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2424 E=    -120.527251367850     steps=   57 RMS= 0.76085E-02 Markov E=    -120.421278377610     t=      152.0
guidesymopt> initial guidesym value for identity orientation=    -20.01921968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80702607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79796923     iterations=    18 aa     -1.24658        0.839124         2.90862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38399886     iterations=     6 aa    -0.557935        -1.29716         1.71225    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80702607     iterations=     8 aa    -0.717528       -0.520125       -0.357094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53018010     iterations=    10 aa     0.735426         1.71300         1.54895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38399886     iterations=    10 aa      1.26938        -1.85756        -1.41563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35702610     iterations=    16 aa     -2.26333       -0.704411         2.38915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68026325     iterations=    11 aa    -0.729436        0.362306        0.546848    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80702607     iterations=    16 aa    -0.823316       -0.371245       -0.736711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35702610     iterations=    15 aa      1.40355        -1.02102         1.21683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45990490     iterations=    19 aa     -1.55383        0.154598        -2.19625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53018010     iterations=     6 aa     0.376229         1.96134         1.82961    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80925611     iterations=     9 aa      2.23393        -1.29320        -1.61865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79796923     iterations=    13 aa    -0.965751        0.950820         2.61443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79796923     iterations=    10 aa     -2.31392         1.37396        -1.37457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68008551     iterations=     8 aa    -0.221594        0.995394        -1.04876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53018010     iterations=    13 aa     -1.49750        0.489899       -0.698759    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80925611     iterations=    14 aa     0.868061         1.82898        0.216503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49505888     iterations=    10 aa     0.730117       -0.686014       -0.136886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10956641     iterations=    14 aa      2.84669        0.725696        0.580558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79796923     iterations=    12 aa    -0.435046         1.05345         1.92824    
guidesymopt> BEST orientation guidesym value     -20.80925611     for aa     0.8680611418         1.828982278        0.2165029493     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5272514     RMS=    0.7608450155E-02
guidesymcheck> mean and sd:         0.4707684943        0.3368470943 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5295562874        0.4490919911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.6754155432        2.9750790365       -3.8027895156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2425 E=    -119.151621683190     steps=   80 RMS= 0.75219E-02 Markov E=    -120.527251367850     t=      152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2426 E=    -120.552570315800     steps=  152 RMS= 0.75040E-02 Markov E=    -120.527251367850     t=      152.1
guidesymopt> initial guidesym value for identity orientation=    -20.18468199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92380448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48180055     iterations=     9 aa     -2.20322        0.606826        0.327488    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92380448     iterations=     7 aa     -1.06687        0.259433        -2.21572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03424217     iterations=    14 aa     0.792471        -1.40978         1.14568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25843249     iterations=    13 aa     0.121834        -2.55651        0.237860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48180055     iterations=    16 aa     0.384987         2.53396        -1.09421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06399827     iterations=     7 aa     0.643613       -0.996637E-01   -0.412707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48180055     iterations=    27 aa    -0.809548        -1.11137        -2.92602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55645323     iterations=    14 aa      1.58894        -1.21441        0.382862E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48180055     iterations=    25 aa     0.277814       -0.906333        -1.29242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23106333     iterations=     7 aa     0.192507        0.337926       -0.895340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06399827     iterations=     9 aa     0.124819        0.884515         2.61324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71039013     iterations=     8 aa    -0.493032        -2.51318       -0.976512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31685817     iterations=     8 aa     -2.09742       -0.741609E-01     1.84781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48180055     iterations=    13 aa     0.659404E-02     2.48852       -0.979177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27629036     iterations=     8 aa     -1.86162        0.450458         1.74447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71039013     iterations=     9 aa    -0.323850        0.793509       -0.887155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21139148     iterations=     8 aa    -0.823491E-01    0.144136E-01     3.14041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06194805     iterations=     6 aa    -0.137121        -1.10736        -1.07482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21139148     iterations=    10 aa     0.520633E-01    0.307647E-01    -1.72724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48180055     iterations=    14 aa     0.831677       -0.302476        0.430356    
guidesymopt> BEST orientation guidesym value     -20.92380448     for aa    -0.8918201309       -0.2659567194        -1.254848777     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5525703     RMS=    0.7503986313E-02
guidesymcheck> mean and sd:         0.4534534979        0.3138897479 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8355844404        1.8355844404       -3.5737782328
guidesymcheck> mean and sd:         0.4498233310        0.2812899377 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2427 E=    -119.720677794515     steps=   77 RMS= 0.68391E-02 Markov E=    -120.552570315800     t=      152.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2428 E=    -119.366936390071     steps=  119 RMS= 0.62690E-02 Markov E=    -120.552570315800     t=      152.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2429 E=    -119.235120301810     steps=  147 RMS= 0.64275E-02 Markov E=    -120.552570315800     t=      152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2430 E=    -119.665214699413     steps=   70 RMS= 0.69406E-02 Markov E=    -120.552570315800     t=      152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2431 E=    -120.551846730382     steps=  109 RMS= 0.72558E-02 Markov E=    -120.552570315800     t=      152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2432 E=    -120.661049269743     steps=  143 RMS= 0.62845E-02 Markov E=    -120.551846730382     t=      152.5
guidesymopt> initial guidesym value for identity orientation=    -19.99803723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78538753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06749165     iterations=     7 aa      2.95175       -0.915287        0.572579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05657452     iterations=    10 aa     0.539898        0.322198        0.800237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71489474     iterations=     8 aa     0.936762       -0.107436         1.20719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09994444     iterations=    12 aa     -1.68160        0.661973        0.471197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23523669     iterations=    20 aa     0.953091         1.52546        -1.29951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09349166     iterations=     7 aa     0.145748        -1.62820         1.88299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28506002     iterations=    11 aa     0.439421        -1.74482       -0.136145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71489474     iterations=    21 aa      1.01409        0.400116         2.09815    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71489474     iterations=    28 aa     -1.02095       -0.943871        -2.94140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71489474     iterations=    15 aa    -0.527364         2.27461       -0.603923    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78538753     iterations=    12 aa    -0.919635       -0.143431         1.57350    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78538753     iterations=    11 aa      2.31697         1.22002         1.06254    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99294656     iterations=    16 aa     0.447614        0.810871        0.241033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87631762     iterations=    11 aa    -0.548352       -0.813161        0.344007    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99294656     iterations=    19 aa     0.573434        0.724460       -0.654280E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71489474     iterations=     9 aa     0.717558       -0.516882        0.258787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87631762     iterations=     8 aa    -0.419421         2.34380         1.03288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87631762     iterations=    16 aa      2.04439        0.823227       -0.463364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33969532     iterations=     8 aa     -1.50806       -0.280966        0.751479E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09349166     iterations=    14 aa      1.65303        0.718814       -0.139294    
guidesymopt> BEST orientation guidesym value     -20.99294656     for aa     0.4476139448        0.8108705080        0.2410326491     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6610493     RMS=    0.6284473912E-02
guidesymcheck> mean and sd:         0.4114797250        0.3157865159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3651519315        1.3651519315       -3.8431301988
guidesymcheck> mean and sd:         0.4385922031        0.3886876529 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.7999263822        2.9470677345       -4.0472829320
       2        1.8891321087        2.0424547161       -3.7494915118
guidesymcheck> suggest replacing atom        2 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2433 E=     -119.0541959224 steps=  111 RMS= 0.79146E-02                               t=      152.6
guidesymcheck> suggest replacing atom       57 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2434 E=     -119.5469009621 steps=  106 RMS= 0.52855E-02                               t=      152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2435 E=    -118.898235680127     steps=  165 RMS= 0.78338E-02 Markov E=    -120.661049269743     t=      152.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2436 E=    -120.348174414734     steps=   89 RMS= 0.72035E-02 Markov E=    -120.661049269743     t=      152.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2437 E=    -119.911295978458     steps=  110 RMS= 0.75655E-02 Markov E=    -120.661049269743     t=      152.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2438 E=    -120.658445270820     steps=  149 RMS= 0.69935E-02 Markov E=    -120.661049269743     t=      153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2439 E=    -120.282451870579     steps=  140 RMS= 0.68124E-02 Markov E=    -120.658445270820     t=      153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2440 E=    -120.173482196655     steps=  116 RMS= 0.71531E-02 Markov E=    -120.658445270820     t=      153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2441 E=    -120.235026589805     steps=  110 RMS= 0.53785E-02 Markov E=    -120.658445270820     t=      153.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2442 E=    -118.256997027193     steps=  103 RMS= 0.74278E-02 Markov E=    -120.658445270820     t=      153.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2443 E=    -119.760646620575     steps=  105 RMS= 0.78882E-02 Markov E=    -120.658445270820     t=      153.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2444 E=    -118.896137374581     steps=  148 RMS= 0.79473E-02 Markov E=    -120.658445270820     t=      153.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2445 E=    -119.878020092079     steps=   94 RMS= 0.74597E-02 Markov E=    -120.658445270820     t=      153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2446 E=    -120.658021453410     steps=   95 RMS= 0.60806E-02 Markov E=    -120.658445270820     t=      153.5
guidesymopt> initial guidesym value for identity orientation=    -20.08950268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20813840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25224316     iterations=    12 aa     -2.29392        -1.62895       -0.298151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56884268     iterations=     7 aa      1.00624       -0.552114        0.679459E-03
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20813840     iterations=    14 aa    -0.483054        -2.19127        0.439772    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20813840     iterations=    12 aa      1.37659        -2.13530         1.18816    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00817496     iterations=     7 aa      2.28868        -1.74648       -0.211348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69403674     iterations=     7 aa    -0.576707         2.41451        0.748855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27522659     iterations=     9 aa     -1.07713        -1.47378        -1.26373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19025493     iterations=    11 aa      1.67245       -0.414150         1.90817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15331429     iterations=    13 aa     0.954785         1.83096         1.62816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18301384     iterations=    14 aa     0.602590        0.631886        -1.93698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54847723     iterations=    15 aa      1.25853        -1.93517       -0.525288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38648654     iterations=    10 aa     -2.00850        0.706895         2.61253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73261236     iterations=     8 aa      2.04097       -0.858469        0.537776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45867656     iterations=    11 aa     0.376006        -1.12360         1.25335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70060464     iterations=    14 aa    -0.161767       -0.965316         1.19871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18301384     iterations=    16 aa    -0.923817        0.113019         2.24535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27522659     iterations=    10 aa     0.976112        -1.37976        0.594745    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20813840     iterations=    22 aa     -2.27234         1.66866        -1.42054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19025493     iterations=     7 aa     -1.48391         1.16193         1.10500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72896378     iterations=     9 aa     0.240623       -0.880043       -0.953223    
guidesymopt> BEST orientation guidesym value     -21.20813840     for aa     -2.272340552         1.668664950        -1.420539641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6580215     RMS=    0.6080570964E-02
guidesymcheck> mean and sd:         0.4379250094        0.5110983380 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        3.3908238056        3.3908238056       -3.8579125061
guidesymcheck> mean and sd:         0.4057642819        0.3686247366 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6500482536        2.4842219486       -3.4840436762
      48        1.6560753287        2.0942817587       -3.2654159118
guidesymcheck> suggest replacing atom       48 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2447 E=     -119.5343159457 steps=   44 RMS= 0.57840E-02                               t=      153.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2448 E=     -119.8295235880 steps=   65 RMS= 0.77378E-02                               t=      153.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2449 E=    -119.310930048308     steps=   83 RMS= 0.74047E-02 Markov E=    -120.658021453410     t=      153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2450 E=    -119.785622889793     steps=   73 RMS= 0.78503E-02 Markov E=    -120.658021453410     t=      153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2451 E=    -119.191437349055     steps=  158 RMS= 0.74881E-02 Markov E=    -120.658021453410     t=      153.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2452 E=    -119.803676568977     steps=   97 RMS= 0.76985E-02 Markov E=    -120.658021453410     t=      153.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2453 E=    -119.689554555576     steps=   83 RMS= 0.70587E-02 Markov E=    -120.658021453410     t=      153.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2454 E=    -119.846938943040     steps=  126 RMS= 0.74142E-02 Markov E=    -120.658021453410     t=      154.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2455 E=    -120.657931336935     steps=  100 RMS= 0.75323E-02 Markov E=    -120.658021453410     t=      154.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2456 E=    -119.799023618523     steps=   62 RMS= 0.76909E-02 Markov E=    -120.657931336935     t=      154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2457 E=    -120.442064271693     steps=   92 RMS= 0.71783E-02 Markov E=    -120.657931336935     t=      154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2458 E=    -119.373949362491     steps=   56 RMS= 0.76909E-02 Markov E=    -120.657931336935     t=      154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2459 E=    -119.521347811596     steps=  218 RMS= 0.72907E-02 Markov E=    -120.657931336935     t=      154.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2460 E=    -120.532028656694     steps=  123 RMS= 0.70451E-02 Markov E=    -120.657931336935     t=      154.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2461 E=    -118.907455766482     steps=   94 RMS= 0.62639E-02 Markov E=    -120.657931336935     t=      154.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2462 E=    -120.691040618757     steps=  137 RMS= 0.64904E-02 Markov E=    -120.657931336935     t=      154.5
guidesymopt> initial guidesym value for identity orientation=    -19.95853195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92086311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60629850     iterations=    14 aa      1.66474        -1.47186        0.237485    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92086311     iterations=    11 aa      2.69204        -1.30621         1.42205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24199146     iterations=    10 aa     -1.21055       -0.111050        0.336685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24199146     iterations=    13 aa     0.749870        -2.12022        -1.40474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41517923     iterations=    14 aa     0.401037E-01     2.61546        0.436658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60629850     iterations=    10 aa     0.472506E-01    0.999357        -1.25321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23976997     iterations=    11 aa    -0.328834        -1.48491        -1.48662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52151056     iterations=    10 aa     0.774322         1.81176        0.127702E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14925848     iterations=     9 aa    -0.641352         1.36113        0.892415E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71443829     iterations=    11 aa    -0.557319       -0.718330        0.194008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71443829     iterations=    17 aa    -0.757852       -0.511195       -0.396647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18580154     iterations=    18 aa    -0.436419         1.00898         1.15744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41517923     iterations=    17 aa    -0.753185        0.522523        -3.02180    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92086311     iterations=    18 aa     -2.47692        0.403472        -1.07449    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92086311     iterations=    12 aa     0.178997        0.915496        0.847752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64883428     iterations=     8 aa     -1.44221         2.30126        -1.74186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60629850     iterations=    17 aa      2.25611       -0.552649        0.749192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60629850     iterations=    16 aa      1.24570         3.08709         1.41892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60629850     iterations=    14 aa    -0.751949        0.567941        0.540526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49691903     iterations=    10 aa      2.15892         1.22509         1.02857    
guidesymopt> BEST orientation guidesym value     -20.92086311     for aa     0.1789970052        0.9154958010        0.8477516693     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6910406     RMS=    0.6490396512E-02
guidesymcheck> mean and sd:         0.4719182739        0.3551229635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5158867726        0.4587842795 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.3491017051        3.1979871061       -3.7985377566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2463 E=    -119.953431249686     steps=  154 RMS= 0.71713E-02 Markov E=    -120.691040618757     t=      154.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2464 E=    -119.554315513533     steps=   77 RMS= 0.68165E-02 Markov E=    -120.691040618757     t=      154.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2465 E=    -120.298039686251     steps=   64 RMS= 0.53896E-02 Markov E=    -120.691040618757     t=      154.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2466 E=    -119.045945369162     steps=  160 RMS= 0.62421E-02 Markov E=    -120.691040618757     t=      154.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2467 E=    -119.404238270952     steps=   81 RMS= 0.77939E-02 Markov E=    -120.691040618757     t=      154.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2468 E=    -120.413381849926     steps=   68 RMS= 0.65837E-02 Markov E=    -120.691040618757     t=      154.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2469 E=    -120.601657240161     steps=   66 RMS= 0.79390E-02 Markov E=    -120.691040618757     t=      154.9
guidesymopt> initial guidesym value for identity orientation=    -20.05348605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05538578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73940611     iterations=     9 aa    -0.152451        0.972059        -1.07102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06888185     iterations=    12 aa      2.78016        0.661789       -0.281930E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31523069     iterations=     7 aa      2.00697        0.731922        -1.86587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83936870     iterations=     8 aa      1.43367         1.69602        0.571163E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51635570     iterations=    13 aa      1.41714        -2.97376       -0.915052    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79036864     iterations=     6 aa      1.14589       -0.247962        0.493883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79036864     iterations=    11 aa      1.13378         2.33213        -1.69512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22821282     iterations=    16 aa      1.75593        0.787824         2.39412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79036864     iterations=     9 aa     -2.02570        0.102483        0.567312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54674289     iterations=    17 aa    -0.921546        0.118182        0.601687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27288859     iterations=     8 aa      1.91803       -0.167878        0.109122E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31523069     iterations=     7 aa    -0.996813        -1.25058        -1.27026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83936870     iterations=    10 aa     0.713265         2.14685        0.470967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22948571     iterations=    13 aa    -0.272534       -0.778136         2.17760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40868936     iterations=    13 aa    -0.356235         2.33519        -2.11749    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37448795     iterations=    14 aa     0.624977E-01    -1.65306        -2.60752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21154359     iterations=    10 aa      1.56366       -0.693315         1.08701    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73940611     iterations=    15 aa     -1.10262       -0.439512         2.20917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71008800     iterations=    18 aa     -1.36613         1.90548       -0.298657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88817254     iterations=    12 aa     0.799203        0.651467       -0.228534    
guidesymopt> BEST orientation guidesym value     -21.05538578     for aa     0.6057307932        0.6952467905       -0.1607686595     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6016572     RMS=    0.7939025269E-02
guidesymcheck> mean and sd:         0.4517763746        0.3304689994 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4978820773        0.4636377981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.6774488392        3.5083973034       -3.8220134284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2470 E=    -120.154667891814     steps=   83 RMS= 0.42513E-02 Markov E=    -120.601657240161     t=      154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2471 E=    -119.859396377208     steps=   93 RMS= 0.68588E-02 Markov E=    -120.601657240161     t=      155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2472 E=    -120.553349932203     steps=   82 RMS= 0.67925E-02 Markov E=    -120.601657240161     t=      155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2473 E=    -120.603590722436     steps=   63 RMS= 0.61595E-02 Markov E=    -120.601657240161     t=      155.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2474 E=    -119.772341503385     steps=   86 RMS= 0.58868E-02 Markov E=    -120.603590722436     t=      155.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2475 E=    -120.571317413244     steps=   73 RMS= 0.77900E-02 Markov E=    -120.603590722436     t=      155.2
guidesymopt> initial guidesym value for identity orientation=    -19.95132721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97992186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44274191     iterations=     8 aa     0.496595       -0.612526         2.25013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28620937     iterations=    16 aa     -2.93352       -0.334063       -0.811434E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81377580     iterations=    18 aa     0.644175       -0.990723       -0.863138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77942216     iterations=     8 aa    -0.397862       -0.882357        0.524006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81377580     iterations=    24 aa     0.696945       -0.941991       -0.756664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81377580     iterations=    10 aa    -0.327546         2.17844        -1.11828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77942216     iterations=    25 aa      1.50856         1.58272       -0.606754E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77942216     iterations=    12 aa     -1.13875        0.617280        -2.44548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49877140     iterations=     7 aa    -0.915728       -0.450998         1.55494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77942216     iterations=    10 aa     -1.01915       -0.167510        -1.28483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59415349     iterations=     9 aa      2.35067         1.13025         1.25104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59415349     iterations=    14 aa      2.33475         1.20156         1.26885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19161161     iterations=     7 aa      2.58614        -1.14563        0.426286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37065210     iterations=    11 aa     -2.36234       -0.506565        -2.06865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34153017     iterations=    15 aa     -1.49389       -0.988889        -1.46079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59415349     iterations=    24 aa    -0.301247        -2.36451       -0.899110    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97992186     iterations=    14 aa     0.148840        -2.31947        0.750369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25422087     iterations=     9 aa      1.08752         2.02403         1.45691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28620937     iterations=    21 aa     -2.89627        0.696056       -0.173053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77942216     iterations=    12 aa    -0.270539         2.32680        0.889964    
guidesymopt> BEST orientation guidesym value     -20.97992186     for aa      1.049366035        0.5921352135E-01    -1.614591772     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5713174     RMS=    0.7790008640E-02
guidesymcheck> mean and sd:         0.4807336431        0.3610704862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5752416543        1.5752416543       -3.6898451029
guidesymcheck> mean and sd:         0.5216214168        0.4824030429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.7921765129        4.0098512442       -3.7626510586
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2476 E=    -119.707913967321     steps=   94 RMS= 0.76423E-02 Markov E=    -120.571317413244     t=      155.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2477 E=    -120.750135866350     steps=   88 RMS= 0.78583E-02 Markov E=    -120.571317413244     t=      155.3
guidesymopt> initial guidesym value for identity orientation=    -20.00994070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94994551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38313859     iterations=     7 aa      1.49977        0.110003        0.107820E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68887825     iterations=    10 aa     0.961602        0.527668         1.98267    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94994551     iterations=    13 aa     0.960910        0.223398        -1.24560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30188794     iterations=     6 aa      1.88784       -0.477472       -0.202326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87470660     iterations=    13 aa     -2.08031       -0.425112E-01    0.675970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43327572     iterations=     8 aa     0.728175        -1.09123         1.78757    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94994551     iterations=     8 aa     0.412117        0.827037        0.383221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57719863     iterations=     9 aa     -1.69887       -0.963641       -0.371283E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42874685     iterations=     7 aa     0.509332       -0.917903E-01   -0.199335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58972660     iterations=    12 aa    -0.503405        0.783517       -0.250618    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94994551     iterations=    21 aa     -2.34608         1.34769        -1.32242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17302166     iterations=    11 aa    -0.310797        -2.76338       -0.691184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87470660     iterations=    12 aa     0.617959       -0.995863       -0.882655    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42800496     iterations=     9 aa     -1.99117       -0.180376        0.123429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87470660     iterations=    11 aa    -0.255269E-01    -1.34976        -1.87208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77188279     iterations=     7 aa    -0.675529       -0.681588       -0.110317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47068479     iterations=     7 aa    -0.701268        0.379945        0.474346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87470660     iterations=     5 aa      1.02665       -0.472007        0.156143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38313859     iterations=    12 aa      1.00452         1.33179         1.34961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77188279     iterations=    21 aa     0.339100         2.23100        0.633548    
guidesymopt> BEST orientation guidesym value     -20.94994551     for aa     0.9609097911        0.2233984723        -1.245601334     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7501359     RMS=    0.7858321429E-02
guidesymcheck> mean and sd:         0.4906154649        0.3705282466 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5124495758        0.4720433752 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      57        2.0361170823        2.3523401686       -3.5845690722
      64        2.0362377593        2.3807160403       -3.6932440477
       1        2.4490367261        3.6530169251       -3.7890740786
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2478 E=     -118.9406489212 steps=   78 RMS= 0.67886E-02                               t=      155.4
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2479 E=     -119.2972376257 steps=  109 RMS= 0.77462E-02                               t=      155.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2480 E=    -119.731081958111     steps=  118 RMS= 0.73798E-02 Markov E=    -120.750135866350     t=      155.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2481 E=    -120.738648585396     steps=  158 RMS= 0.71914E-02 Markov E=    -120.750135866350     t=      155.6
guidesymopt> initial guidesym value for identity orientation=    -20.14304021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64931220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68051674     iterations=    13 aa     0.160821       -0.961580        -1.37875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43532110     iterations=     8 aa    -0.940181         2.38649        0.939918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17928953     iterations=    13 aa     0.557994       -0.531866        -1.53473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34566211     iterations=     8 aa    -0.241635E-01    0.229469         2.36245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17928953     iterations=     8 aa     -2.24762         1.08831       -0.426382    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68705889     iterations=    17 aa    -0.882882        -2.32292        -1.09575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64931220     iterations=    13 aa     -2.50543       -0.276550         1.02032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43847656     iterations=    15 aa    -0.215387         1.03028        -1.81151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47276229     iterations=    18 aa     -2.25877         1.68973        0.958663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68051674     iterations=    29 aa      1.29110         2.38520        -1.27981    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68705889     iterations=     7 aa     -1.09025       -0.737921         2.61268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68051674     iterations=    21 aa     -1.11256         1.99553       -0.425908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17928953     iterations=     6 aa     0.221580         3.02190        -1.08750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55399338     iterations=    16 aa    -0.747920         2.31176         1.11560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17928953     iterations=     8 aa     0.600182       -0.446321        -1.30297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33852105     iterations=     7 aa      1.71005        0.830901        -2.08636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55399338     iterations=    26 aa    -0.833778       -0.522739       -0.499823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38168424     iterations=    13 aa     -1.79271         1.52965        -1.52294    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68705889     iterations=     9 aa    -0.817223        0.472082        0.613432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21700629     iterations=     8 aa      1.24542        -1.20830         1.30288    
guidesymopt> BEST orientation guidesym value     -20.68705889     for aa    -0.8828818943        -2.322922336        -1.095753957     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7386486     RMS=    0.7191357902E-02
guidesymcheck> mean and sd:         0.5459052325        0.5044387804 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        2.2096210351        2.2096210351       -3.8656251905
      61        2.7853808058        2.7853808058       -3.6957665101
guidesymcheck> suggest replacing atom       61 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2482 E=     -119.4544777277 steps=   87 RMS= 0.71093E-02                               t=      155.7
guidesymcheck> suggest replacing atom       64 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2483 E=     -119.8028193659 steps=   81 RMS= 0.61295E-02                               t=      155.8
guidesymcheck> mean and sd:         0.5174112871        0.4288026256 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.8213008264        2.0409413787       -3.5246000189
      43        2.2217627377        2.6529262130       -3.4994255841
guidesymcheck> suggest replacing atom       43 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2484 E=     -119.4452059695 steps=   74 RMS= 0.68044E-02                               t=      155.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2485 E=     -119.5102574377 steps=   44 RMS= 0.64145E-02                               t=      155.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2486 E=    -119.323641663391     steps=   88 RMS= 0.62898E-02 Markov E=    -120.738648585396     t=      155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2487 E=    -119.671414390220     steps=  110 RMS= 0.79038E-02 Markov E=    -120.738648585396     t=      155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2488 E=    -120.421744985280     steps=   83 RMS= 0.75437E-02 Markov E=    -120.738648585396     t=      156.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2489 E=    -119.019686136153     steps=   89 RMS= 0.77397E-02 Markov E=    -120.738648585396     t=      156.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2490 E=    -118.892832358540     steps=  230 RMS= 0.59656E-02 Markov E=    -120.738648585396     t=      156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2491 E=    -118.881212261907     steps=  138 RMS= 0.75105E-02 Markov E=    -120.738648585396     t=      156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2492 E=    -120.481850072857     steps=   86 RMS= 0.62952E-02 Markov E=    -120.738648585396     t=      156.3
guidesymopt> initial guidesym value for identity orientation=    -20.19254004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04178233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45549406     iterations=    10 aa      1.27373        -2.31847        0.656152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41250461     iterations=    31 aa     -1.65718        0.367287       -0.601127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25659485     iterations=     9 aa     0.501204        0.303107E-01    0.279932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90322316     iterations=     6 aa      1.90542         1.19691       -0.302003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31898860     iterations=     9 aa      2.33358         1.01457       -0.973274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29114770     iterations=     8 aa     -2.05561        0.240857       -0.108690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90322316     iterations=    17 aa    -0.693965       -0.590606       -0.249499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31889702     iterations=    16 aa      1.53117        0.563994        0.697810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13099524     iterations=    18 aa     -1.42775       -0.697340       -0.947915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02616338     iterations=     9 aa      2.26649         1.06841        -1.86858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73890001     iterations=    10 aa      1.18507        0.132446         1.22718    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04178233     iterations=    13 aa     0.306758        0.936456        0.637955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90322316     iterations=    16 aa    -0.825989       -0.423167       -0.679652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01174804     iterations=    11 aa     -1.04592        0.108833         1.46766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41250461     iterations=    11 aa    -0.568893         2.17496        -2.04615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90322316     iterations=    10 aa    -0.432149       -0.808818        0.447842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42456777     iterations=     9 aa     0.815711         1.29885        -1.23378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29114770     iterations=     8 aa     -1.99493        0.602911       -0.325105    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01174804     iterations=    15 aa    -0.176709        0.969820       -0.896696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28236983     iterations=    10 aa      2.10289        0.207776E-01     2.32692    
guidesymopt> BEST orientation guidesym value     -21.04178233     for aa     0.5916504469        0.7649448460        0.9342971210E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4818501     RMS=    0.6295206183E-02
guidesymcheck> mean and sd:         0.4548344099        0.3801013287 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6786537663        1.6786537663       -3.7080293448
      60        1.9000592174        1.9000592174       -3.6420956323
guidesymcheck> suggest replacing atom       60 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2493 E=     -119.5113633487 steps=   93 RMS= 0.73517E-02                               t=      156.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2494 E=     -119.3152823597 steps=   80 RMS= 0.69452E-02                               t=      156.4
guidesymcheck> mean and sd:         0.4425262428        0.4250163033 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        2.0392661781        2.5419586465       -3.4630491981
       1        2.4933490174        3.2094574924       -2.6130543297
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2495 E=     -120.4637145205 steps=   65 RMS= 0.76325E-02                               t=      156.5
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2496 E=     -119.7510328734 steps=  109 RMS= 0.51995E-02                               t=      156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2497 E=    -119.522612118288     steps=   94 RMS= 0.71286E-02 Markov E=    -120.481850072857     t=      156.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2498 E=    -120.479212935549     steps=   75 RMS= 0.64040E-02 Markov E=    -120.481850072857     t=      156.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2499 E=    -119.924008446497     steps=  121 RMS= 0.57523E-02 Markov E=    -120.479212935549     t=      156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2500 E=    -119.473568275212     steps=  135 RMS= 0.69673E-02 Markov E=    -120.479212935549     t=      156.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2501 E=    -120.473364781099     steps=   62 RMS= 0.42542E-02 Markov E=    -120.479212935549     t=      156.8
guidesymopt> initial guidesym value for identity orientation=    -20.22512904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06899866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02032714     iterations=    17 aa      2.44011        0.356409         1.09522    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76647398     iterations=     9 aa     -2.09039       -0.895464         1.16980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86860727     iterations=    18 aa     0.460455       -0.733779       -0.375383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36199703     iterations=    14 aa     0.374768        -1.52162       -0.175530    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06899866     iterations=    11 aa     -2.41683        0.380390        -1.11193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30637460     iterations=     7 aa      1.36286       -0.962031         1.49764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20268931     iterations=    12 aa      2.22670         1.83855        0.198646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86860727     iterations=    14 aa     0.970750        0.566872E-01     1.61675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40770230     iterations=     9 aa      2.10831       -0.289696         1.71106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22590043     iterations=     7 aa     0.201577        0.273301       -0.889112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40770230     iterations=     9 aa     0.111658        -1.73537       -0.176783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02032714     iterations=    11 aa      1.69533        -1.42165        0.246469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22819447     iterations=    11 aa     0.672843E-01    -2.87900       -0.179168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30637460     iterations=    10 aa    -0.449359        -1.42028       -0.515435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44180556     iterations=     8 aa      1.05517        -1.42986        -1.75610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90237185     iterations=    18 aa     0.249359         2.30457        0.672603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43587540     iterations=     9 aa     0.914654        -2.17642       -0.755492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86860727     iterations=    19 aa     0.343630       -0.808591       -0.672049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31723467     iterations=    12 aa     0.302882        -1.41776        -2.32753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71105041     iterations=     8 aa     0.975877       -0.348629        -1.84434    
guidesymopt> BEST orientation guidesym value     -21.06899866     for aa     -2.416826523        0.3803895118        -1.111926102     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4733648     RMS=    0.4254191922E-02
guidesymcheck> mean and sd:         0.4476211572        0.4387277911 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        2.1814742459        2.1814742459       -3.7692604687
       1        2.5678126840        2.5678126840       -3.5999062821
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2502 E=     -120.4585784540 steps=   65 RMS= 0.75069E-02                               t=      156.9
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2503 E=     -120.3320182049 steps=  124 RMS= 0.56867E-02                               t=      156.9
guidesymcheck> mean and sd:         0.4518907246        0.3772275730 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6968300064        2.4661189974       -3.6391188200
       2        1.7580046563        2.8300517237       -3.3993684045
guidesymcheck> suggest replacing atom        2 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2504 E=     -119.3160786520 steps=   81 RMS= 0.73874E-02                               t=      157.0
guidesymcheck> suggest replacing atom       60 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2505 E=     -120.1697924216 steps=  114 RMS= 0.72747E-02                               t=      157.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2506 E=    -119.471820184018     steps=   75 RMS= 0.75791E-02 Markov E=    -120.473364781099     t=      157.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2507 E=    -120.586578433356     steps=   61 RMS= 0.75617E-02 Markov E=    -120.473364781099     t=      157.1
guidesymopt> initial guidesym value for identity orientation=    -20.29235117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07893312    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07893312     iterations=     9 aa     0.443957        0.842180        0.375928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40798474     iterations=     9 aa      1.73230        0.816297        -1.86419    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07893312     iterations=     8 aa     0.713421        0.626926       -0.298035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47919658     iterations=    11 aa     0.642175        -1.77197        -1.66998    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07893312     iterations=    13 aa     0.377465E-01    -2.30905        0.765668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53235931     iterations=     8 aa     -2.95128       -0.266419       -0.627986E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07893312     iterations=    11 aa      2.29957        -1.67585         1.45341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83284395     iterations=    10 aa     -2.31726       -0.484908        0.896748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47919658     iterations=     9 aa     -1.32183        0.921240       -0.789960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83284395     iterations=    10 aa     -2.28666        0.669749E-01    0.662844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47919658     iterations=    12 aa    -0.981511        -1.56967         1.68874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19782657     iterations=     9 aa     -1.05112       -0.968037        -1.79923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65607295     iterations=    10 aa     -1.91368       -0.734298       -0.189388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85081455     iterations=    10 aa     0.768608       -0.434903        0.626014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41947868     iterations=    10 aa     0.436744       -0.216361       -0.574205    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07893312     iterations=    14 aa     0.694620        -2.31721         1.02784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27320216     iterations=     8 aa      2.64799        -1.15488       -0.225133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41947868     iterations=     8 aa     -2.64042       -0.458945        0.218508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83284395     iterations=    13 aa     0.654173       -0.677962       -0.305936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33549662     iterations=    11 aa     0.975452        0.959016       -0.510518    
guidesymopt> BEST orientation guidesym value     -21.07893312     for aa     0.3774648803E-01    -2.309047452        0.7656676257     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5865784     RMS=    0.7561698418E-02
guidesymcheck> mean and sd:         0.4607356371        0.4261210544 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        2.0046635642        2.0046635642       -3.7466176585
       1        2.1912314128        2.1912314128       -3.6657741571
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2508 E=     -120.6452632800 steps=  100 RMS= 0.54215E-02                               t=      157.2
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2509 E=     -119.5006941572 steps=   93 RMS= 0.62823E-02                               t=      157.3
guidesymcheck> mean and sd:         0.4640241183        0.3947406218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9814497715        2.7327440168       -3.6010036310
guidesymcheck> new minimum improves the energy from     -120.5865784     to     -120.6452633    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2510 E=    -119.989390936045     steps=   92 RMS= 0.64206E-02 Markov E=    -120.645263279986     t=      157.3
guidesymopt> initial guidesym value for identity orientation=    -20.22387893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01707740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20725553     iterations=    13 aa     -1.68868        -1.07958        -1.04100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43186945     iterations=    10 aa    -0.390891E-01    0.697904        0.633463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75076790     iterations=    11 aa      1.24703         1.83365        0.184869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19406493     iterations=     8 aa      2.28485        -1.75773        0.156743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47152366     iterations=    16 aa      1.51825       -0.450774       -0.249675    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01707740     iterations=    17 aa    -0.838190        0.978193         2.53218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11015892     iterations=    12 aa      2.68545        0.912077        0.640929E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75076790     iterations=    12 aa    -0.772543       -0.529385       -0.381544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37930824     iterations=    11 aa      1.87013         1.76737         1.18205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40266432     iterations=    18 aa     -1.67687        -2.32212        0.593922    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01707740     iterations=    18 aa     -2.39906        0.648629E-01   -0.945690    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86211008     iterations=    13 aa     -1.13295       -0.124606         1.91514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40266432     iterations=    13 aa     0.282755       -0.441441        -1.69943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19922370     iterations=     7 aa    -0.579416       -0.744307        -1.00803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47152366     iterations=     8 aa     0.544571         2.03509         2.07272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16476240     iterations=     9 aa      2.09005        -1.37064       -0.505605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47152366     iterations=    12 aa      1.56284        0.374845        0.568676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86810657     iterations=     8 aa    -0.492408       -0.959623        -2.21889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16476240     iterations=     7 aa      1.67986        -1.96269       -0.725753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41809289     iterations=    12 aa     0.883872        -2.73607        0.453025    
guidesymopt> BEST orientation guidesym value     -21.01707740     for aa    -0.8381895754        0.9781928431         2.532184875     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6452633     RMS=    0.6420594491E-02
guidesymcheck> mean and sd:         0.4800212185        0.4191386812 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7504324373        1.7504324373       -3.7459464805
      60        1.9662859968        1.9662859968       -3.6790741347
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2511 E=     -119.8673215273 steps=   63 RMS= 0.72823E-02                               t=      157.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2512 E=     -119.8435690423 steps=   91 RMS= 0.55094E-02                               t=      157.4
guidesymcheck> mean and sd:         0.4723527541        0.4381161348 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        2.1703386852        2.4966511439       -3.2597005076
       1        2.1753092800        3.0964209931       -3.2536590672
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2513 E=     -120.7538010400 steps=   80 RMS= 0.66341E-02                               t=      157.5
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2514 E=     -120.5120174669 steps=  148 RMS= 0.66739E-02                               t=      157.6
guidesymcheck> new minimum improves the energy from     -120.6452633     to     -120.7538010    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2515 E=    -120.996410802780     steps=   99 RMS= 0.67083E-02 Markov E=    -120.753801039994     t=      157.6
guidesymopt> initial guidesym value for identity orientation=    -20.02672890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15035894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43595713     iterations=    12 aa    -0.683196        0.367240         3.03926    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15035894     iterations=    11 aa    -0.903893        0.982558         2.63647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40722846     iterations=    20 aa      2.17818       -0.124633         1.83920    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53569384     iterations=     6 aa    -0.777098        -1.78303         1.86398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15035894     iterations=    24 aa     -2.25712       -0.460290       -0.699265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28081494     iterations=     8 aa     0.522569       -0.244721       -0.844392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16621041     iterations=     8 aa     0.717900        -1.54557         1.95335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62802841     iterations=    22 aa    -0.386198       -0.590538        0.163572    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53569384     iterations=    12 aa     -1.56365        0.666196E-02    0.140093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62802841     iterations=    11 aa      2.62978       -0.225970       -0.812542    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15035894     iterations=    15 aa     -1.19286        -1.86490        0.170637    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28081494     iterations=     9 aa     0.516856       -0.262771       -0.907306    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15035894     iterations=    17 aa     -1.82452        -1.26736       -0.267013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43814546     iterations=    17 aa     0.133687        0.134219         1.08883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53569384     iterations=     8 aa     -1.33460        -1.03533         1.16526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73781436     iterations=    11 aa     -1.10073        0.596457        -2.44721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06063282     iterations=     8 aa     0.121923        0.666358       -0.500323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35223159     iterations=     8 aa    -0.863871       -0.521476        -1.68128    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15035894     iterations=    23 aa    -0.390863         1.05581         1.96866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16621041     iterations=    12 aa     0.478599         1.76846        0.735808    
guidesymopt> BEST orientation guidesym value     -21.15035894     for aa     -2.257117517       -0.4602895383       -0.6992648278     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9964108     RMS=    0.6708267185E-02
guidesymcheck> mean and sd:         0.4581916441        0.4331270527 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.9588797673        1.9588797673       -3.7745771220
      57        2.1816944187        2.1816944187       -3.6621489777
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2516 E=     -120.0618473058 steps=   83 RMS= 0.64041E-02                               t=      157.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2517 E=     -119.4371119242 steps=  117 RMS= 0.74324E-02                               t=      157.8
guidesymcheck> mean and sd:         0.4615299323        0.4231560169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.1523295489        2.9687839550       -2.9972127001
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2518 E=    -119.470967039125     steps=   67 RMS= 0.66991E-02 Markov E=    -120.996410802780     t=      157.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2519 E=    -119.936643042733     steps=   92 RMS= 0.70356E-02 Markov E=    -120.996410802780     t=      157.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2520 E=    -120.992684482488     steps=   57 RMS= 0.71680E-02 Markov E=    -120.996410802780     t=      157.9
guidesymopt> initial guidesym value for identity orientation=    -19.95210807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34752326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35728855     iterations=    14 aa      1.97784        -1.92703       -0.874249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22941941     iterations=    12 aa    -0.280739        0.956274        -1.50178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28672779     iterations=    13 aa     -1.74441       -0.371157        -1.07554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52985660     iterations=     9 aa     0.937061E-01     2.31274        0.757806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27078293     iterations=     6 aa     -1.49941        0.692157         1.57153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69917485     iterations=    13 aa      2.22966       -0.544333        0.718475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79526387     iterations=    12 aa    -0.453244        -1.20171        -2.24144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79526387     iterations=    13 aa     0.414399       -0.946027       -0.873575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52985660     iterations=     9 aa      2.39837       -0.379760        -1.02751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42897010     iterations=    16 aa     0.269907        0.443928       -0.138506    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34752326     iterations=    12 aa     -2.29670         1.17826        -1.28296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35728855     iterations=    11 aa    -0.594763       -0.284000        0.665601E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79526387     iterations=    11 aa     0.573676       -0.830524       -0.524456    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34752326     iterations=     9 aa     -1.89384        -1.12556       -0.310742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39040306     iterations=    19 aa      1.78354        -2.53831        -1.15184    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.34752326     iterations=    22 aa     -1.68324        -1.39954       -0.133976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79526387     iterations=    17 aa     -2.22879       -0.956875         1.16715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10738935     iterations=    13 aa      1.35542        0.400346        -2.30521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28055414     iterations=     6 aa     0.682474       -0.854066        0.497632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28906962     iterations=     7 aa    -0.820107       -0.544227        -1.61610    
guidesymopt> BEST orientation guidesym value     -21.34752326     for aa      1.053657672        0.2809208073E-01    -1.439248245     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9926845     RMS=    0.7167998886E-02
guidesymcheck> mean and sd:         0.4346749406        0.3960310865 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.7446076489        1.7446076489       -3.7449818678
      60        1.7917542974        1.7917542974       -3.7121299597
guidesymcheck> suggest replacing atom       60 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2521 E=     -120.2270347690 steps=   62 RMS= 0.60821E-02                               t=      158.0
guidesymcheck> suggest replacing atom       31 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2522 E=     -120.0096758519 steps=   44 RMS= 0.61604E-02                               t=      158.0
guidesymcheck> mean and sd:         0.4291108419        0.3614280889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2523 E=    -119.615172687085     steps=   83 RMS= 0.74433E-02 Markov E=    -120.992684482488     t=      158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2524 E=    -119.836271086581     steps=  124 RMS= 0.59006E-02 Markov E=    -120.992684482488     t=      158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2525 E=    -120.199700122095     steps=   82 RMS= 0.54598E-02 Markov E=    -120.992684482488     t=      158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2526 E=    -120.152134851150     steps=  103 RMS= 0.67011E-02 Markov E=    -120.992684482488     t=      158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2527 E=    -120.220845539119     steps=  105 RMS= 0.73360E-02 Markov E=    -120.992684482488     t=      158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2528 E=    -120.992387784701     steps=   63 RMS= 0.67248E-02 Markov E=    -120.992684482488     t=      158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2529 E=    -118.549797360131     steps=  131 RMS= 0.72587E-02 Markov E=    -120.992387784701     t=      158.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2530 E=    -120.993040150344     steps=   84 RMS= 0.48253E-02 Markov E=    -120.992387784701     t=      158.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2531 E=    -119.940250833314     steps=  139 RMS= 0.68549E-02 Markov E=    -120.993040150344     t=      158.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2532 E=    -120.045759521659     steps=   91 RMS= 0.63501E-02 Markov E=    -120.993040150344     t=      158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2533 E=    -120.498653099351     steps=   64 RMS= 0.71223E-02 Markov E=    -120.993040150344     t=      158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2534 E=    -119.414099424887     steps=   71 RMS= 0.73230E-02 Markov E=    -120.993040150344     t=      158.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2535 E=    -120.442714463148     steps=  143 RMS= 0.63827E-02 Markov E=    -120.993040150344     t=      158.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2536 E=    -118.590195077559     steps=   89 RMS= 0.76687E-02 Markov E=    -120.993040150344     t=      158.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2537 E=    -120.622618079488     steps=   85 RMS= 0.51420E-02 Markov E=    -120.993040150344     t=      158.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2538 E=    -119.447051254085     steps=  108 RMS= 0.72464E-02 Markov E=    -120.993040150344     t=      158.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2539 E=    -120.993079575894     steps=   54 RMS= 0.51095E-02 Markov E=    -120.993040150344     t=      158.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2540 E=    -119.772092488610     steps=   95 RMS= 0.63054E-02 Markov E=    -120.993079575894     t=      159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2541 E=    -120.992483016967     steps=   56 RMS= 0.75514E-02 Markov E=    -120.993079575894     t=      159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2542 E=    -119.692395554708     steps=  104 RMS= 0.75985E-02 Markov E=    -120.992483016967     t=      159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2543 E=    -120.811967448550     steps=   59 RMS= 0.73856E-02 Markov E=    -120.992483016967     t=      159.1
guidesymopt> initial guidesym value for identity orientation=    -20.10153785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26873111    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96725356     iterations=    11 aa     0.692269         2.38603        -1.19371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96725356     iterations=    19 aa     0.196473        -1.02370        -1.23708    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26873111     iterations=    11 aa     -2.33126       -0.656160E-01   -0.870733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41292669     iterations=     9 aa     -2.13789        0.439682         1.58322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23661107     iterations=    18 aa     0.483026         2.68154       -0.380030E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31815958     iterations=     6 aa     0.353902         2.10850       -0.667731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35798031     iterations=     8 aa    -0.772460         1.27960        0.632042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85413716     iterations=     8 aa     -1.14811       -0.571863         2.44214    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26873111     iterations=    10 aa     -2.25223       -0.380999       -0.729955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96725356     iterations=     9 aa     0.159612        -1.03883        -1.30430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85413716     iterations=    14 aa     0.961083        0.955199        -2.62668    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26873111     iterations=    18 aa     -2.34830        0.322144E-01   -0.911537    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85413716     iterations=    19 aa      2.38629         1.01794         1.28117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41292669     iterations=     7 aa      1.21272       -0.810429         1.36740    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26873111     iterations=    12 aa     0.261701        0.957146        0.871279    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26873111     iterations=    11 aa     0.556045        0.782822        0.226415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41292669     iterations=    13 aa     -1.83322       -0.407419        -2.41220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65205840     iterations=     9 aa     -1.52576        0.221064       -0.415508E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61901369     iterations=    18 aa     0.233490         2.29342        0.700305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49093460     iterations=    15 aa      1.91067         1.57490        0.254055    
guidesymopt> BEST orientation guidesym value     -21.26873111     for aa     -2.331260252       -0.6561595750E-01   -0.8707326780     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8119674     RMS=    0.7385582433E-02
guidesymcheck> mean and sd:         0.4317511547        0.3478048691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5376525763        1.5376525763       -3.6533441045
guidesymcheck> mean and sd:         0.4413414882        0.3951464437 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.7462470433        2.7931874597       -3.7513230797
      60        1.9569228397        3.4945754160       -3.6533441045
guidesymcheck> suggest replacing atom       60 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2544 E=     -119.4407370093 steps=   47 RMS= 0.72454E-02                               t=      159.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2545 E=     -119.8944433678 steps=   56 RMS= 0.69143E-02                               t=      159.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2546 E=    -119.347125967016     steps=  125 RMS= 0.79736E-02 Markov E=    -120.811967448550     t=      159.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2547 E=    -120.669513866650     steps=  130 RMS= 0.63936E-02 Markov E=    -120.811967448550     t=      159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2548 E=    -120.428915565689     steps=  135 RMS= 0.66636E-02 Markov E=    -120.811967448550     t=      159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2549 E=    -120.351519807664     steps=   59 RMS= 0.58915E-02 Markov E=    -120.811967448550     t=      159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2550 E=    -120.019869996760     steps=  124 RMS= 0.65444E-02 Markov E=    -120.811967448550     t=      159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2551 E=    -118.934213649705     steps=   68 RMS= 0.64500E-02 Markov E=    -120.811967448550     t=      159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2552 E=    -120.256715781626     steps=  111 RMS= 0.63315E-02 Markov E=    -120.811967448550     t=      159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2553 E=    -120.068922257358     steps=   77 RMS= 0.57443E-02 Markov E=    -120.811967448550     t=      159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2554 E=    -119.483988416665     steps=   96 RMS= 0.62789E-02 Markov E=    -120.811967448550     t=      159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2555 E=    -120.530769572194     steps=   82 RMS= 0.62676E-02 Markov E=    -120.811967448550     t=      159.8
guidesymopt> initial guidesym value for identity orientation=    -20.09515398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92398979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59974738     iterations=    19 aa     -1.47414        -2.11668        -1.22987    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92398979     iterations=    14 aa    -0.290448        -2.24654        0.615740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82533558     iterations=    17 aa     0.952034        0.699170E-01    -1.10907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74779315     iterations=    12 aa      1.37427        -2.99490        -1.12097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65530731     iterations=     8 aa      1.26514         2.32304        -1.42323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65530731     iterations=    13 aa     -1.23790         1.78091       -0.370996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74779315     iterations=    14 aa     0.921432E-01   -0.804211         1.45700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82533558     iterations=     7 aa     0.951924       -0.756183        -2.44517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74779315     iterations=    10 aa      2.58980       -0.449325E-01   -0.803467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59974738     iterations=    10 aa    -0.211659        0.933538       -0.774859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39475633     iterations=     9 aa     -1.45785        -1.15255        -1.57071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74779315     iterations=    14 aa     -1.62059         2.22696         1.01685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74779315     iterations=    12 aa     -1.43553         2.30514        0.978469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34291681     iterations=    12 aa     0.194293        0.479198         2.42966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09115189     iterations=    14 aa      1.94097       -0.920645         2.33925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43399573     iterations=     7 aa     0.493550        -1.36960        0.675877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74779315     iterations=    10 aa    -0.156133       -0.743111        0.848521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02288782     iterations=    10 aa      1.64215        -1.15227        -1.23007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13128585     iterations=    12 aa      2.79291       -0.709598       -0.259079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43399573     iterations=    10 aa      1.87709       -0.397394         2.20684    
guidesymopt> BEST orientation guidesym value     -20.92398979     for aa    -0.2904479050        -2.246544767        0.6157401932     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5307696     RMS=    0.6267612738E-02
guidesymcheck> mean and sd:         0.5035235131        0.4637490632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.6452706324        2.6452706324       -3.6121625647
guidesymcheck> mean and sd:         0.4941382644        0.4233077960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9627236185        2.7596536500       -3.7569895208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2556 E=    -120.482688425378     steps=   85 RMS= 0.63343E-02 Markov E=    -120.530769572194     t=      159.9
guidesymopt> initial guidesym value for identity orientation=    -20.35987790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38189188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38189188     iterations=    18 aa      1.04261        0.438327E-01    -1.58771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92620051     iterations=    11 aa    -0.347943         2.25674       -0.884500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62392601     iterations=    19 aa     -2.18349         2.05573       -0.174287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66267509     iterations=    16 aa      1.55368        0.500940        0.589144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91056428     iterations=    16 aa     -1.93014         1.94335         1.34536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66267509     iterations=    11 aa     0.467301         2.28379        -2.38057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37429196     iterations=    16 aa     -1.92282         1.09674        -2.06384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66267509     iterations=    15 aa    -0.903711        -1.60425         1.71316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91056428     iterations=    21 aa      1.88926        -2.31121        -1.44494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44945256     iterations=     7 aa    -0.199068        0.268712        -2.32658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99946976     iterations=    13 aa      2.20174         1.71808         1.45244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66267509     iterations=    14 aa     -1.25255        -1.12730         1.24774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99946976     iterations=    13 aa      1.97113        -1.03182        0.485229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99946976     iterations=     9 aa      2.34633         1.25318         1.36459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93422822     iterations=    10 aa     0.323361       -0.816178         1.96406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44945256     iterations=    14 aa    -0.231183       -0.133423        0.566737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66351012     iterations=     7 aa     -2.41720       -0.383174         1.87976    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38189188     iterations=    12 aa    -0.712545        -2.12534        0.375764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62392601     iterations=    13 aa     0.136564E-01    0.283297         3.14330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62392601     iterations=     7 aa     0.603505E-01   -0.230087        -2.50905    
guidesymopt> BEST orientation guidesym value     -21.38189188     for aa    -0.7125454379        -2.125337707        0.3757639871     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4826884     RMS=    0.6334252497E-02
guidesymcheck> mean and sd:         0.4414388459        0.4633105667 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.8796787624        2.8796787624       -3.5000828215
guidesymcheck> mean and sd:         0.4320610571        0.4077999531 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6716820639        3.4157665495       -3.2327901348
      60        2.1247420181        2.6955422228       -3.6832808611
guidesymcheck> suggest replacing atom       60 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2557 E=     -119.8751189541 steps=   77 RMS= 0.69847E-02                               t=      160.0
guidesymcheck> suggest replacing atom        2 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2558 E=     -119.7699278310 steps=   69 RMS= 0.66587E-02                               t=      160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2559 E=    -119.864317151373     steps=   84 RMS= 0.66042E-02 Markov E=    -120.482688425378     t=      160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2560 E=    -119.631076738199     steps=   82 RMS= 0.67188E-02 Markov E=    -120.482688425378     t=      160.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2561 E=    -120.716174580582     steps=  109 RMS= 0.66468E-02 Markov E=    -120.482688425378     t=      160.2
guidesymopt> initial guidesym value for identity orientation=    -20.28467782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97005104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52644276     iterations=    15 aa      2.58275        -1.67103        -1.01186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78558114     iterations=    18 aa     0.159882E-01   -0.997954        -1.35505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78558114     iterations=    14 aa     -2.37563       -0.978980         1.18626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44790575     iterations=    11 aa     -1.89463       -0.305470        -1.96677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48431425     iterations=    16 aa     0.974592         2.94407       -0.241705    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07568111     iterations=     7 aa      2.02036        -1.90369         1.33597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63875676     iterations=     7 aa      1.60013        0.250513        0.377336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78558114     iterations=    16 aa    -0.283964        -1.04411        -1.86425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24242359     iterations=    13 aa      2.25898        -1.33345       -0.242117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29816286     iterations=    11 aa     0.157125E-01    0.796016       -0.596660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78558114     iterations=    23 aa     0.758153       -0.526031        0.399076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78558114     iterations=    16 aa     -1.04658         1.98159       -0.287706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97005104     iterations=    14 aa    -0.799828        -2.31575        -1.04660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63875676     iterations=    11 aa     0.929812         1.69159         1.70498    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07568111     iterations=     8 aa     0.931797        0.231097        -1.19176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77385683     iterations=    19 aa     -1.98209         1.59808        -1.21810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55596033     iterations=    10 aa     0.700972         1.91792        0.482273E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07568111     iterations=    11 aa     -1.73877        -1.42985       -0.212613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63875676     iterations=     5 aa     0.504089E-01    -2.15502        -2.06666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28254189     iterations=    11 aa     -1.16064        0.953739         1.59911    
guidesymopt> BEST orientation guidesym value     -21.07568111     for aa      2.020355996        -1.903685585         1.335969342     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7161746     RMS=    0.6646774617E-02
guidesymcheck> mean and sd:         0.4129963517        0.3531333826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9462837728        1.9462837728       -3.4568773207
guidesymcheck> mean and sd:         0.4457820749        0.3932787153 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9462837728        2.6539255515       -3.7962860668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2562 E=    -120.716781837235     steps=   58 RMS= 0.60106E-02 Markov E=    -120.716174580582     t=      160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2563 E=    -119.813158163927     steps=   92 RMS= 0.71110E-02 Markov E=    -120.716781837235     t=      160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2564 E=    -119.307577794130     steps=   93 RMS= 0.78722E-02 Markov E=    -120.716781837235     t=      160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2565 E=    -119.779687706993     steps=   67 RMS= 0.70245E-02 Markov E=    -120.716781837235     t=      160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2566 E=    -120.355626621930     steps=   99 RMS= 0.73865E-02 Markov E=    -120.716781837235     t=      160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2567 E=    -119.955013598230     steps=  117 RMS= 0.56697E-02 Markov E=    -120.716781837235     t=      160.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2568 E=    -120.150641016252     steps=   87 RMS= 0.54806E-02 Markov E=    -120.716781837235     t=      160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2569 E=    -119.928358293427     steps=   75 RMS= 0.70125E-02 Markov E=    -120.716781837235     t=      160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2570 E=    -120.717064272341     steps=   68 RMS= 0.62236E-02 Markov E=    -120.716781837235     t=      160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2571 E=    -120.159831310997     steps=  101 RMS= 0.72475E-02 Markov E=    -120.717064272341     t=      160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2572 E=    -119.925412234170     steps=  150 RMS= 0.70205E-02 Markov E=    -120.717064272341     t=      160.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2573 E=    -119.698360383278     steps=  121 RMS= 0.69267E-02 Markov E=    -120.717064272341     t=      160.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2574 E=    -120.317548634180     steps=   89 RMS= 0.67248E-02 Markov E=    -120.717064272341     t=      160.9
guidesymopt> initial guidesym value for identity orientation=    -20.28732871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83512551    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26524215     iterations=    17 aa     -1.96752        -1.14644       -0.351230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83512551     iterations=    14 aa     -1.04175       -0.311880       -0.947455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16929585     iterations=    12 aa     0.736610        -1.48081       -0.309780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58564796     iterations=    11 aa      2.33664         1.76646       -0.309100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58564796     iterations=    12 aa      2.50222        -2.11966       -0.392274    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26524215     iterations=    14 aa      1.30874        -2.25646         1.17392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30023183     iterations=    12 aa    -0.644051         1.20730        0.219330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83512551     iterations=    24 aa     -1.12855       -0.956710E-01    -1.31593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83512551     iterations=    18 aa     0.869665         1.93906        0.400568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83512551     iterations=    15 aa    -0.594855         2.26817         1.14167    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26524215     iterations=    14 aa     0.638367        -2.38555        0.972792    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58614902     iterations=     9 aa     -1.99821       -0.658057         1.49805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61135485     iterations=    11 aa     -2.33242       -0.407517         1.66375    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26524215     iterations=    11 aa     0.465040        -2.39417        0.913081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83512551     iterations=    10 aa     0.971087        -1.12052         2.57029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58564796     iterations=    11 aa    -0.733663         2.77410        0.147897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83512551     iterations=    13 aa     0.214152        -1.17716         1.67867    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26524215     iterations=    14 aa      1.03480       -0.150478        -1.85080    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26524215     iterations=    13 aa     -2.30862       -0.450333       -0.690829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30507539     iterations=    10 aa     0.221722         2.31218         1.40121    
guidesymopt> BEST orientation guidesym value     -21.26524215     for aa      1.308737509        -2.256458080         1.173915249     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3175486     RMS=    0.6724830450E-02
guidesymcheck> mean and sd:         0.4033937565        0.3327790237 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4919068244        1.4919068244       -3.2172086604
guidesymcheck> mean and sd:         0.3929453722        0.2960406889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2575 E=    -120.472927412650     steps=   77 RMS= 0.75735E-02 Markov E=    -120.317548634180     t=      161.0
guidesymopt> initial guidesym value for identity orientation=    -20.12432703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39084694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00494934     iterations=     7 aa     -1.02640        0.662978        -1.41985    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25811400     iterations=     7 aa      1.05228        0.693567         2.03207    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41897164     iterations=     8 aa     -2.02530        0.751646         1.86301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78823350     iterations=     9 aa    -0.655848        -1.77473        -1.47716    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41897164     iterations=    14 aa     -1.99458        0.787287         1.84040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02397459     iterations=    13 aa    -0.981212         1.88701         1.58645    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42001015     iterations=    11 aa     0.190976        -1.18500        -1.07218    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41897164     iterations=    19 aa     0.929702         1.46581       -0.637991    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.41897164     iterations=     7 aa    -0.941129         1.53730         1.00823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39084694     iterations=    13 aa     0.111730        0.203489         1.90936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00494934     iterations=    15 aa     0.854391        -2.43263        -1.58258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37224695     iterations=    13 aa    -0.438118         1.62320        0.394910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21652353     iterations=     7 aa     0.467565         1.66934         1.68706    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.48648249     iterations=     8 aa    -0.157956E-01    0.918626        -1.12766    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03993869     iterations=    15 aa     0.405994        0.835515        0.450323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17562943     iterations=     7 aa     0.278627         1.32170        -2.49667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14314265     iterations=    11 aa     -1.76105       -0.699452         1.24082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37197646     iterations=    17 aa      2.10991         1.23423       -0.126374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02397459     iterations=    13 aa     -1.58535        0.838683        -2.17085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22406989     iterations=     9 aa    -0.890401         1.91595        -1.34462    
guidesymopt> BEST orientation guidesym value     -21.03993869     for aa     0.4059944079        0.8355154570        0.4503233158     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4729274     RMS=    0.7573542860E-02
guidesymcheck> mean and sd:         0.3841880177        0.2801801810 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3964665185        0.3125698660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3935792763        1.6313484977       -3.5276446736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2576 E=    -120.248990133507     steps=   67 RMS= 0.53007E-02 Markov E=    -120.472927412650     t=      161.1
guidesymopt> initial guidesym value for identity orientation=    -20.15593995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29516707    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53478517     iterations=     8 aa     0.206556        -1.17567        -1.05060    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13606633     iterations=     8 aa    -0.809685        -2.08784        0.347339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29942541     iterations=     8 aa     -2.18299         1.94186        0.308572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14167033     iterations=     8 aa     -1.74138       -0.739911         1.25884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21070063     iterations=     8 aa    -0.304944         1.72754        -1.97143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06752465     iterations=    10 aa      2.12203        0.519234E-01    0.997104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31315769     iterations=    12 aa     -1.51262         2.73907        0.306476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14872776     iterations=     7 aa     0.397503        0.301914        -2.63862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21070063     iterations=     7 aa      1.65028       -0.582398       -0.267903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18772238     iterations=    13 aa     0.981567        -1.49870        -1.87215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42372860     iterations=    15 aa    -0.288884        -1.00208        0.837586    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13606633     iterations=    15 aa     -1.10602        0.879510         2.83515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53823260     iterations=    11 aa     -1.04970       -0.263524         2.19598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31315769     iterations=    11 aa      2.96619       -0.177094       -0.152654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61878933     iterations=     6 aa     -1.50077       -0.776571        -2.04463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35566161     iterations=     8 aa     -2.45379         1.71075       -0.200064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29942541     iterations=    11 aa    -0.704732         2.76550        0.855531E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29269722     iterations=    12 aa      1.07496        0.959525         1.36670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18772238     iterations=    14 aa      1.42057       -0.564423       -0.947754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45685507     iterations=     7 aa    -0.697512         2.63480        0.849088    
guidesymopt> BEST orientation guidesym value     -21.13606633     for aa     -1.106023709        0.8795103130         2.835149150     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2489901     RMS=    0.5300663740E-02
guidesymcheck> mean and sd:         0.3883921736        0.2977922233 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4025996948        0.3318245651 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2577 E=    -118.575636924120     steps=   81 RMS= 0.60296E-02 Markov E=    -120.248990133507     t=      161.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2578 E=    -120.212568766380     steps=  118 RMS= 0.36983E-02 Markov E=    -120.248990133507     t=      161.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2579 E=    -118.725090502583     steps=   83 RMS= 0.65441E-02 Markov E=    -120.248990133507     t=      161.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2580 E=    -119.855658757991     steps=  160 RMS= 0.66823E-02 Markov E=    -120.248990133507     t=      161.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2581 E=    -119.524644790506     steps=   98 RMS= 0.72743E-02 Markov E=    -120.248990133507     t=      161.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2582 E=    -119.507241893152     steps=  103 RMS= 0.75690E-02 Markov E=    -120.248990133507     t=      161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2583 E=    -119.998340918820     steps=   70 RMS= 0.72362E-02 Markov E=    -120.248990133507     t=      161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2584 E=    -119.721381796617     steps=   57 RMS= 0.60433E-02 Markov E=    -120.248990133507     t=      161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2585 E=    -120.235418125173     steps=   95 RMS= 0.67620E-02 Markov E=    -120.248990133507     t=      161.6
guidesymopt> initial guidesym value for identity orientation=    -20.12771729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47786240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36596247     iterations=    11 aa     0.357656       -0.705577         1.86170    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06991691     iterations=     8 aa     0.738846        0.570972       -0.460989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95960854     iterations=     8 aa     -1.35617        -1.47621        -1.49208    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36013141     iterations=    10 aa     0.321368        -1.13674         1.25041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00253589     iterations=    10 aa     -1.19152         1.47102        0.333281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05206696     iterations=     6 aa     0.783068         1.45904        -2.37658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05411972     iterations=     8 aa      2.56960         1.41974       -0.338872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36596247     iterations=    15 aa    -0.515470       -0.456578       -0.656685    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06991691     iterations=    16 aa    -0.929512        0.927507         2.61569    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24398596     iterations=    10 aa     -1.81544       -0.728220        0.669686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52032975     iterations=    17 aa    -0.504086E-01    -1.20714        -1.49755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36596247     iterations=    12 aa     -2.24319         1.78128        0.992345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52032975     iterations=    12 aa     -1.81195         1.01154        0.324158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43923452     iterations=    13 aa     0.426621        -1.43216        0.421440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49678315     iterations=    14 aa     -2.06842       -0.484667         1.13326    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43923452     iterations=    13 aa      1.55958         1.07947        -1.45230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53444267     iterations=     8 aa     -2.67612         1.30760       -0.715479E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20856793     iterations=    10 aa     -1.61482       -0.854851E-01   -0.137458    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06991691     iterations=    12 aa     0.839124        0.446452       -0.773429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52032975     iterations=    25 aa      1.03555       -0.399173        0.726216    
guidesymopt> BEST orientation guidesym value     -21.06991691     for aa     0.8391242571        0.4464520949       -0.7734292085     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2354181     RMS=    0.6761969651E-02
guidesymcheck> mean and sd:         0.3891151423        0.3030960480 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.3459145917        1.3459145917       -3.2741176014
guidesymcheck> mean and sd:         0.3963475044        0.3207640474 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2586 E=    -120.363140342641     steps=   74 RMS= 0.64266E-02 Markov E=    -120.235418125173     t=      161.7
guidesymopt> initial guidesym value for identity orientation=    -20.05323940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12200042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12200042     iterations=     9 aa     0.914580        0.305016        -1.03097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20568187     iterations=    11 aa     -1.01327         1.65469        -1.36710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20568187     iterations=    23 aa      1.20949        0.941002         1.17870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43700334     iterations=    11 aa      1.97541        0.999655       -0.611662E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12200042     iterations=    19 aa     -2.44393        0.513734        -1.09178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47017108     iterations=    11 aa     -2.00632        0.524945         1.81309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26830564     iterations=     8 aa    -0.512931         2.55954        0.519462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61345849     iterations=    11 aa    -0.123937        0.928779        -1.04963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61345849     iterations=    11 aa     0.237430        -2.31782       -0.623235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26090396     iterations=    19 aa    -0.556256        -1.87766         1.43716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55604809     iterations=    15 aa     0.346099E-01    -1.20110        -1.32217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26410008     iterations=    13 aa    -0.572639         2.57272        0.912063    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12200042     iterations=    10 aa      1.10182       -0.361886        -2.18398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15184821     iterations=    12 aa     0.576009        -2.27030        -1.02162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41434712     iterations=     9 aa      1.74779       -0.429169E-01     2.18161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13218809     iterations=     8 aa     -1.40951       -0.563090        0.414218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50804208     iterations=    10 aa     -2.16486        0.263931        0.525691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26830564     iterations=    20 aa    -0.440982       -0.446036       -0.588735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16092115     iterations=    14 aa     -2.42283         2.05646        0.378164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55604809     iterations=    11 aa     -2.13635        0.238025        0.839152    
guidesymopt> BEST orientation guidesym value     -21.12200042     for aa     0.2081282667        -2.353149842        0.8212790001     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3631403     RMS=    0.6426602390E-02
guidesymcheck> mean and sd:         0.3571381308        0.2869229083 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.2651192250        1.2651192250       -3.3619354316
guidesymcheck> mean and sd:         0.3663952292        0.2807749150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2587 E=    -119.472419306146     steps=  157 RMS= 0.77071E-02 Markov E=    -120.363140342641     t=      161.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2588 E=    -119.933870538103     steps=  109 RMS= 0.77689E-02 Markov E=    -120.363140342641     t=      161.9
guidesymopt> initial guidesym value for identity orientation=    -19.54958160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21271718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82951369     iterations=    15 aa     -2.08417        -2.07069        0.214935    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30447623     iterations=    13 aa    -0.372672         1.07091         2.03725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82951369     iterations=    22 aa     0.226791        0.977988E-01    0.525219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63605885     iterations=     8 aa      1.16097        0.640363        -1.13304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18824257     iterations=    10 aa     0.292207         2.17912        -1.02560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82951369     iterations=    10 aa     0.731562        -3.05420        0.383651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12212298     iterations=    14 aa      1.09090       -0.527595        -1.46726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05955554     iterations=    13 aa     -2.12104        -2.03517        -1.34819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58368865     iterations=     7 aa      1.97779        0.752342         1.48063    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30447623     iterations=    10 aa    -0.746575         1.04362         2.53093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18824257     iterations=    16 aa      1.31002        0.728950         2.35677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67130704     iterations=    10 aa      2.66960       -0.581948        0.581051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21271718     iterations=    13 aa     -1.74132         2.05732         1.51754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.58368865     iterations=    14 aa     -1.00713        0.865850        0.561075E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79184941     iterations=    12 aa      1.66559        0.845509        0.929985    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.30447623     iterations=    11 aa     0.333411        0.893002        0.782093    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.30447623     iterations=    18 aa     0.182748        0.962487         1.09427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82951369     iterations=    24 aa     0.211596        0.136442        0.854673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58368865     iterations=     9 aa     0.489409         1.53449        -1.86715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66699910     iterations=     9 aa     0.687276        0.105725        0.395435    
guidesymopt> BEST orientation guidesym value     -20.30447623     for aa    -0.3726722303         1.070914957         2.037246046     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9338705     RMS=    0.7768872763E-02
guidesymcheck> mean and sd:         0.4857590204        0.3812206557 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5138937545        0.4435184537 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.1448103398        3.4441746447       -3.2544491608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2589 E=    -120.017124197819     steps=  134 RMS= 0.56156E-02 Markov E=    -119.933870538103     t=      162.0
guidesymopt> initial guidesym value for identity orientation=    -19.72314130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42227543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96019334     iterations=     8 aa     -1.14306         1.72919         1.00751    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49898460     iterations=    16 aa      1.25173       -0.457988E-01     1.54012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42227543     iterations=    15 aa     0.734021        -2.22001       -0.522833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89062703     iterations=     6 aa     -2.14260        -1.51260        0.850149    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68088806     iterations=    18 aa    -0.215797         1.04334         1.83951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42227543     iterations=    14 aa      2.14857         1.70336         1.24266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49898460     iterations=    10 aa     -1.08322         1.71741       -0.126268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49898460     iterations=    21 aa     0.410735         2.16205        -1.02948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08368278     iterations=     9 aa     0.282049         1.45920       -0.332846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08368278     iterations=    13 aa      2.31381        0.128487E-01     2.10722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97106325     iterations=    24 aa     -2.60776         1.30096       -0.163092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95157555     iterations=    10 aa     -1.09030        0.484132         1.76109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49898460     iterations=    15 aa      1.31183        0.199328         1.85859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95974020     iterations=    10 aa     -1.36630         1.30205       -0.895606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97106325     iterations=    12 aa     0.664069E-01    0.343000         2.73882    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68088806     iterations=    10 aa     -2.03504         1.91235        -1.35917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97106325     iterations=    10 aa     -1.38509         2.67093       -0.334558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07203621     iterations=     7 aa     -2.50364       -0.509527       -0.458810    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68088806     iterations=     8 aa     -2.38616        0.780171        -1.08513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32504923     iterations=    12 aa     -1.20839       -0.219466       -0.971705    
guidesymopt> BEST orientation guidesym value     -20.68088806     for aa     -2.386156929        0.7801711673        -1.085130243     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0171242     RMS=    0.5615648228E-02
guidesymcheck> mean and sd:         0.4409894511        0.3326771505 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.4967678810        1.4967678810       -3.3228864101
      45        1.5621059869        1.5621059869       -3.3997680932
guidesymcheck> suggest replacing atom       45 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2590 E=     -119.5713118107 steps=   88 RMS= 0.74259E-02                               t=      162.1
guidesymcheck> suggest replacing atom       52 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2591 E=     -119.8932622471 steps=   86 RMS= 0.73493E-02                               t=      162.1
guidesymcheck> mean and sd:         0.4382477731        0.3081643848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4193548966        2.9814608836       -3.2035307464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2592 E=    -120.161218352730     steps=   79 RMS= 0.79620E-02 Markov E=    -120.017124197819     t=      162.2
guidesymopt> initial guidesym value for identity orientation=    -19.58792139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29590263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78666570     iterations=    13 aa     -1.91378         2.28549        0.209190    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93579377     iterations=    14 aa      1.77670         2.52013        -1.18118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28027414     iterations=    18 aa      2.25887       -0.231544        0.796129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98610960     iterations=    10 aa     0.861573        -1.32716        -1.44890    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82903499     iterations=    11 aa     0.281179        0.879885        0.720786    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82903499     iterations=    20 aa      2.83259        -1.20862         1.42775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05414182     iterations=     8 aa     -1.53959         1.82536         1.30457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05886208     iterations=     7 aa     0.244083         2.28662        -1.14501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71568339     iterations=    10 aa     0.110057         1.87654         1.92901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05886208     iterations=    25 aa     -2.10595        0.331173        0.647663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28027414     iterations=    11 aa    -0.248134        -2.31606       -0.954529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23932074     iterations=    12 aa      2.37148       -0.130755        0.619072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05886208     iterations=    18 aa      3.15085         1.00963        -1.66165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23932074     iterations=    14 aa      1.45271        -1.78625       -0.226138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28027414     iterations=    23 aa     -1.14701       -0.304769         1.93634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96012563     iterations=     9 aa     0.424447        -1.39747        0.412916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98610960     iterations=     8 aa     -1.38487        -1.31087         1.22928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28027414     iterations=    15 aa    -0.333392        0.959199       -0.777231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71568339     iterations=    12 aa      1.49809        0.119324       -0.273839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80066930     iterations=    13 aa     0.409046         1.74305       -0.975027    
guidesymopt> BEST orientation guidesym value     -20.82903499     for aa     0.2811786531        0.8798852353        0.7207856718     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1612184     RMS=    0.7962036140E-02
guidesymcheck> mean and sd:         0.4171305951        0.3384939295 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.5312402846        1.5312402846       -3.3471081788
      34        1.5660037855        1.5660037855       -3.5018374871
guidesymcheck> suggest replacing atom       34 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2593 E=     -118.4151703793 steps=   94 RMS= 0.79596E-02                               t=      162.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2594 E=     -120.4125850815 steps=  114 RMS= 0.53043E-02                               t=      162.3
guidesymcheck> mean and sd:         0.3808912532        0.2695424653 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.1612184     to     -120.4125851    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2595 E=    -119.318849318205     steps=  108 RMS= 0.48757E-02 Markov E=    -120.412585081483     t=      162.4
guidesymopt> initial guidesym value for identity orientation=    -19.69261565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16900242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78228498     iterations=     9 aa      1.52404       -0.534742        -1.71885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01307783     iterations=    12 aa      1.27334       -0.713966       -0.676176    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22007022     iterations=     8 aa     0.404994        -2.10937       -0.987926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12068482     iterations=     5 aa     -1.67038         1.32700        0.482946E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25819949     iterations=    15 aa     0.107919         2.10276        0.820641    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80341703     iterations=     8 aa     0.688428        -2.33417         1.00719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37899788     iterations=     9 aa    -0.787099        0.493364        0.382646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37899788     iterations=    10 aa    -0.969571        -1.00834         2.81367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16900242     iterations=    15 aa    -0.956754         2.21887       -0.696919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99641797     iterations=     9 aa    -0.917244        -1.22140       -0.968275    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94813697     iterations=    14 aa      1.02376        0.605386        0.512349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.56293164     iterations=     9 aa    -0.482176         1.68722         1.13715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99597544     iterations=     8 aa    -0.845207        0.847627        -2.48996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94813697     iterations=     7 aa     -1.92476        0.706761       -0.764995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16900242     iterations=    16 aa     0.672292       -0.503532       -0.351232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25580529     iterations=    10 aa      2.39534        -1.29688        -1.63430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25580529     iterations=     9 aa     0.829941         1.88627        0.590755E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12068482     iterations=     8 aa     -2.27960       -0.293189        0.944841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80824698     iterations=    14 aa     -1.48557       -0.571498        0.344137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16900242     iterations=    10 aa     0.680070         2.64404        -1.18630    
guidesymopt> BEST orientation guidesym value     -20.80341703     for aa     0.6884278288        -2.334172078         1.007194740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4125851     RMS=    0.4875715197E-02
guidesymcheck> mean and sd:         0.3766304613        0.2984101007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.8988334492        1.8988334492       -2.4494626282
guidesymcheck> mean and sd:         0.3713141905        0.2601306221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3184787548        1.4478442741       -3.2265137250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2596 E=    -120.079456169238     steps=  129 RMS= 0.65581E-02 Markov E=    -120.412585081483     t=      162.5
guidesymopt> initial guidesym value for identity orientation=    -19.68395770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43452842    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.42401176     iterations=     8 aa     0.536906        -2.38073        0.340636    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43452842     iterations=     9 aa      2.38029        0.450481        0.985429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81225694     iterations=    16 aa     0.252070         1.26540         1.81659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.30721033     iterations=    10 aa     -1.52167        0.100798E-01    0.958041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13567503     iterations=    26 aa     -2.17128       -0.732577       -0.542097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83366784     iterations=    10 aa     -2.01366        0.583731        0.374257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64876893     iterations=     9 aa    -0.553999         1.68400        -1.76960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76119608     iterations=    11 aa      1.99960         1.10783       -0.493067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95038663     iterations=     8 aa    -0.236796       -0.591125E-01    -2.68864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11971359     iterations=    25 aa     -1.97440         2.19841        -1.53629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69045695     iterations=    11 aa      1.66327        0.178753E-01   -0.199579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81225694     iterations=    10 aa     -1.07329         2.38792        -1.58795    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43452842     iterations=     8 aa     -1.05895       -0.253395         1.82985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62879062     iterations=    10 aa     0.681605         1.66729       -0.581742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76119608     iterations=    10 aa      1.74504         1.42981       -0.302776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.49978629     iterations=     7 aa    -0.722827         1.11289        0.805416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11971359     iterations=     9 aa    -0.873517        0.990704         2.43305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75367379     iterations=     7 aa      2.46212       -0.546001       -0.347380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81225694     iterations=     9 aa     0.382543E-01     1.37096         2.09895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64876893     iterations=    11 aa     -1.47830       -0.540810E-01    0.251956    
guidesymopt> BEST orientation guidesym value     -20.43452842     for aa    -0.3738147498        0.8750152525       -0.7480137186     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0794562     RMS=    0.6558136370E-02
guidesymcheck> mean and sd:         0.4357148853        0.3424119536 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6828318331        1.6828318331       -3.6952326439
guidesymcheck> mean and sd:         0.4540024433        0.3762640367 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.6246574591        1.7679348107       -2.6539786012
       7        1.8052435779        2.5916152635       -3.6595954705
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2597 E=     -118.8192895156 steps=   66 RMS= 0.74608E-02                               t=      162.6
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2598 E=     -119.8891356153 steps=   36 RMS= 0.52922E-02                               t=      162.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2599 E=    -119.248952823010     steps=   91 RMS= 0.69478E-02 Markov E=    -120.079456169238     t=      162.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2600 E=    -119.169612272282     steps=  115 RMS= 0.77074E-02 Markov E=    -120.079456169238     t=      162.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2601 E=    -119.018158381043     steps=   97 RMS= 0.78631E-02 Markov E=    -120.079456169238     t=      162.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2602 E=    -119.361945801959     steps=   89 RMS= 0.61867E-02 Markov E=    -120.079456169238     t=      162.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2603 E=    -119.778420010855     steps=   89 RMS= 0.55124E-02 Markov E=    -120.079456169238     t=      162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2604 E=    -119.356057652440     steps=  103 RMS= 0.53547E-02 Markov E=    -120.079456169238     t=      162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2605 E=    -119.863453519570     steps=  102 RMS= 0.77908E-02 Markov E=    -120.079456169238     t=      163.0
guidesymopt> initial guidesym value for identity orientation=    -19.60216164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29763068    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58521325     iterations=    16 aa     -1.05160       -0.165272         1.70307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01625804     iterations=    14 aa      3.12041       -0.654209       -0.264521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82813387     iterations=    22 aa      2.25570        -1.30355       -0.961825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74872872     iterations=     8 aa     -1.43135         1.19985       -0.419730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73541053     iterations=     9 aa     0.939684        -1.01580         1.05136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57433108     iterations=    25 aa    -0.805520        -1.65030       -0.919536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07310428     iterations=    20 aa     -1.85751         2.21017        -1.15813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07310428     iterations=    23 aa    -0.497719E-01    -2.54807        0.797564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13828431     iterations=     9 aa    -0.542529E-01    0.991423         1.47127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74872872     iterations=     9 aa    -0.337873         2.06999        -1.34556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13828431     iterations=    10 aa      1.03154       -0.126645        -1.75992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87757954     iterations=     9 aa     -1.22292       -0.102262        -1.86794    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58521325     iterations=    11 aa      1.31869        -1.78628       -0.180818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73541053     iterations=    10 aa    -0.472574         1.77674        0.188883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54952768     iterations=    12 aa     0.320385        -2.09321       -0.495837E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73541053     iterations=    10 aa     0.740813         1.74818       -0.730421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57433108     iterations=    22 aa     -1.21700        -1.48710        -1.23500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.45143009     iterations=     9 aa     -1.88230         1.98240        0.620991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98662097     iterations=    21 aa     0.593008        0.987596         2.77047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89115316     iterations=     8 aa      1.88431       -0.716871        0.792703    
guidesymopt> BEST orientation guidesym value     -20.58521325     for aa     -1.051597761       -0.1652715303         1.703072955     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8634535     RMS=    0.7790814010E-02
guidesymcheck> mean and sd:         0.4257509079        0.3059766177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.7592849274        1.7592849274       -3.7658002725
guidesymcheck> mean and sd:         0.4397844745        0.3393436890 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.7496177356        1.8664153964       -2.7450033652
       7        1.7641407489        2.6074553586       -3.5359068936
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2606 E=     -118.5519673715 steps=   58 RMS= 0.71359E-02                               t=      163.0
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2607 E=     -119.7209522988 steps=   71 RMS= 0.75446E-02                               t=      163.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2608 E=    -119.783476349508     steps=   79 RMS= 0.68858E-02 Markov E=    -119.863453519570     t=      163.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2609 E=    -119.819419399052     steps=   61 RMS= 0.68350E-02 Markov E=    -119.863453519570     t=      163.2
guidesymopt> initial guidesym value for identity orientation=    -19.49522419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98256123    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00513165     iterations=     9 aa     0.182871       -0.120544         1.66337    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17699601     iterations=     8 aa     -1.34269        -1.78812        0.116392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80441977     iterations=    10 aa    -0.369894        0.491596        0.584281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98256123     iterations=    12 aa     -2.12604        -1.49265        0.914435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06523561     iterations=    10 aa      1.39208        0.518655         2.31919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80441977     iterations=    11 aa     -2.46291        -1.50701       -0.883917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00513165     iterations=    12 aa    -0.263928       -0.858199E-01    -2.80751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62786900     iterations=     8 aa      1.82917       -0.749870       -0.761883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69536480     iterations=    12 aa     -1.09878        0.591373        0.871455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16209614     iterations=     9 aa     0.801118       -0.587390        -2.37689    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.28867287     iterations=     9 aa      2.38736        0.237750        0.913732    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69804256     iterations=    14 aa    -0.835474        0.293786         1.77652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06523561     iterations=     9 aa     0.984087       -0.593903        0.788584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00513165     iterations=    10 aa    -0.601913         2.88517        0.150223E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80441977     iterations=     9 aa    -0.164972        -2.56155       -0.318364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06523561     iterations=    16 aa      1.77490         1.76461        -1.53119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16209614     iterations=    12 aa      1.11862        -2.54268         1.08101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95928772     iterations=    12 aa     0.536172         1.12737         1.33374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16209614     iterations=    11 aa     -2.32677         1.29326       -0.964406    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.28867287     iterations=    14 aa     -1.04386       -0.156703         1.70715    
guidesymopt> BEST orientation guidesym value     -20.28867287     for aa      2.387363170        0.2377497718        0.9137320596     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8194194     RMS=    0.6834956698E-02
guidesymcheck> mean and sd:         0.4595285148        0.3518745707 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.5622161679        1.5622161679       -3.4216253468
       1        1.7278713313        1.7278713313       -2.7392380753
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2610 E=     -119.7299042221 steps=   66 RMS= 0.64604E-02                               t=      163.2
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2611 E=     -118.8902171632 steps=   79 RMS= 0.67094E-02                               t=      163.3
guidesymcheck> mean and sd:         0.4614422816        0.3476663787 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7149852784        1.8738215083       -3.4379677479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2612 E=    -119.197362705867     steps=  149 RMS= 0.60768E-02 Markov E=    -119.819419399052     t=      163.4
guidesymopt> initial guidesym value for identity orientation=    -19.95806583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83940313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20053906     iterations=     7 aa     -1.19113       -0.424613        -1.12224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83940313     iterations=    10 aa    -0.888276        0.393916        0.672746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71883398     iterations=     9 aa     0.543040        -1.93992        -1.34044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20149282     iterations=    16 aa      1.15723       -0.202207E-01     1.76985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83173546     iterations=    10 aa    -0.205740        0.505887        -1.65514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13007361     iterations=    11 aa    -0.448636       -0.995081        -2.31718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13705968     iterations=    12 aa     0.882752         2.12401        0.335090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87870350     iterations=    16 aa      1.49907         1.81932        0.549535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63524292     iterations=    13 aa     -1.44042         1.05429       -0.906482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91991314     iterations=    15 aa     -1.29583         2.89456       -0.986230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13705968     iterations=    20 aa     0.109950       -0.959254         1.54431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20053906     iterations=    10 aa      1.56353       -0.915709         2.67917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87870350     iterations=    15 aa      1.29547         2.00645        0.659907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56969901     iterations=     8 aa      1.38003        0.222507       -0.306003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20561559     iterations=    10 aa     -1.70171        -1.43922       -0.146052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79064792     iterations=    13 aa     -2.43239        -1.23808       -0.938932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95756327     iterations=     9 aa     -1.89887         1.93307        -1.02137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92268707     iterations=    10 aa     0.193415        0.492932        -1.28761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19422887     iterations=     8 aa    -0.513185        0.865717         1.86336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20149282     iterations=    26 aa      1.81309         1.85228        -1.37165    
guidesymopt> BEST orientation guidesym value     -20.83940313     for aa    -0.4523896613        0.8526330086       -0.5549320988     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.1973627     RMS=    0.6076762288E-02
guidesymcheck> mean and sd:         0.3854940835        0.3441922147 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4437373234        1.4437373234       -3.2291819269
guidesymcheck> mean and sd:         0.3752970902        0.3108186430 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2613 E=    -119.234441567004     steps=  114 RMS= 0.78311E-02 Markov E=    -119.197362705867     t=      163.5
guidesymopt> initial guidesym value for identity orientation=    -19.62269193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58216773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80788717     iterations=    11 aa      1.05134        0.276900       -0.363150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.35972727     iterations=    15 aa     0.420232        -2.58231        0.378326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11237058     iterations=    19 aa     -2.46530       -0.830137        0.851001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81501703     iterations=    11 aa      1.92618       -0.837259        0.928728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.46821899     iterations=     8 aa     0.701461        -1.61617        -1.77250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87868464     iterations=    11 aa     -1.79053       -0.998837       -0.503611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83323607     iterations=    13 aa     -2.07165        0.690997E-01   -0.909696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95872358     iterations=    15 aa     0.928502         1.77898        0.114919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46821899     iterations=    13 aa    -0.328177        -2.19984         1.98735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99638201     iterations=    13 aa     -1.37631         2.41921         1.16524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58323377     iterations=    11 aa    -0.919238        0.926159         1.04010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95872358     iterations=    10 aa      2.05357        0.568743       -0.907341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87746671     iterations=    12 aa     0.127671       -0.156608        -1.97689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11237058     iterations=     9 aa     0.819140        0.945746E-01     1.47636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69065555     iterations=    10 aa    -0.272490E-01     2.91013        0.420182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81610210     iterations=    10 aa     -1.10992       -0.168287       -0.706929    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.58216773     iterations=     9 aa     0.143134         1.15939        -1.68060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.35972727     iterations=     6 aa     -2.50639       -0.997833       -0.592696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80788717     iterations=    10 aa     -1.47032        -1.47992        0.404750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.49545317     iterations=     9 aa     -1.38423         1.62271       -0.578734    
guidesymopt> BEST orientation guidesym value     -20.58216773     for aa     0.1431343686         1.159385368        -1.680604485     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.2344416     RMS=    0.7831102259E-02
guidesymcheck> mean and sd:         0.3923128716        0.3159740577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.6779691374        1.6779691374       -3.6950518140
guidesymcheck> mean and sd:         0.4265850400        0.3768195039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.8110609524        2.3480089789       -2.8599093086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2614 E=    -119.505525880039     steps=   97 RMS= 0.74626E-02 Markov E=    -119.234441567004     t=      163.5
guidesymopt> initial guidesym value for identity orientation=    -19.67048954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58086282    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11699743     iterations=    15 aa     0.397550        -1.07504         2.25520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64173996     iterations=     7 aa     -1.46283         1.17008       -0.631889E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02589840     iterations=    17 aa     -2.24733         1.54562         1.54575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21759985     iterations=    19 aa      2.86627         1.44701        -1.30408    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58086282     iterations=     9 aa     0.209398        -2.24957       -0.799963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74720958     iterations=    14 aa      2.10575        0.150149        -1.96327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11699743     iterations=    18 aa      1.42542         1.74895        0.206558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21759985     iterations=    17 aa     -2.10007        0.990169        0.257370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11969328     iterations=    17 aa     -2.13896         1.86507        -1.62425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77516006     iterations=    10 aa    -0.507103E-01     3.15215       -0.285327    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58086282     iterations=    22 aa      2.13662       -0.547130        0.597634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83785391     iterations=     9 aa    -0.783843E-02     1.31630        -2.00400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21759985     iterations=    13 aa      2.09700         2.07111        -1.29880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89059128     iterations=    11 aa     -2.26096        0.305933       -0.918019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64110046     iterations=    11 aa    -0.178501        -2.05592         1.80534    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78609484     iterations=     7 aa    -0.206866E-01    -2.60484        0.495606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.53315394     iterations=     6 aa      1.07919       -0.519063       -0.617188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78609484     iterations=     8 aa    -0.162635E-01    0.662972         1.30338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78609484     iterations=     8 aa    -0.210256        0.683470         1.82849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80655779     iterations=    11 aa      2.75729       -0.215412       -0.346964    
guidesymopt> BEST orientation guidesym value     -20.58086282     for aa      2.136619226       -0.5471300759        0.5976342538     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5055259     RMS=    0.7462645272E-02
guidesymcheck> mean and sd:         0.4409387679        0.4290196398 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.0712679938        2.0712679938       -2.9926953494
      61        2.1523345538        2.1523345538       -2.8642583280
guidesymcheck> suggest replacing atom       61 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2615 E=     -119.3885746947 steps=   65 RMS= 0.65918E-02                               t=      163.6
guidesymcheck> suggest replacing atom       27 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2616 E=     -118.5485511196 steps=   56 RMS= 0.59690E-02                               t=      163.7
guidesymcheck> mean and sd:         0.4228536138        0.3873313585 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.6017570865        3.0151681875       -3.6674888792
      61        1.9668292102        4.1191637641       -2.7825667368
guidesymcheck> suggest replacing atom       61 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2617 E=     -119.0332048036 steps=   96 RMS= 0.53591E-02                               t=      163.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2618 E=     -119.1790011425 steps=  110 RMS= 0.46356E-02                               t=      163.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2619 E=    -118.934861538532     steps=   97 RMS= 0.77940E-02 Markov E=    -119.505525880039     t=      163.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2620 E=    -119.299884718415     steps=  108 RMS= 0.78335E-02 Markov E=    -119.505525880039     t=      163.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2621 E=    -118.447407144377     steps=  133 RMS= 0.64122E-02 Markov E=    -119.505525880039     t=      164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2622 E=    -119.109104147767     steps=  101 RMS= 0.72406E-02 Markov E=    -119.505525880039     t=      164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2623 E=    -118.805764157610     steps=   97 RMS= 0.77897E-02 Markov E=    -119.505525880039     t=      164.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2624 E=    -118.887945069461     steps=   79 RMS= 0.71290E-02 Markov E=    -119.505525880039     t=      164.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2625 E=    -119.347278961451     steps=  150 RMS= 0.69172E-02 Markov E=    -119.505525880039     t=      164.2
guidesymopt> initial guidesym value for identity orientation=    -19.76842729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48442452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48442452     iterations=     6 aa    -0.831646        0.563714        0.249808    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69528339     iterations=    24 aa     0.824318         1.65211         1.03366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90491702     iterations=    12 aa      2.79434       -0.238018        0.248017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13464250     iterations=    12 aa     -2.32993        0.368921        0.505812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48442452     iterations=    10 aa      1.70297        -1.29808        0.947911E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09986575     iterations=    16 aa      1.07131       -0.989251        -2.47968    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48442452     iterations=    13 aa     0.121936         1.14774        -1.70800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89343963     iterations=     4 aa     -1.12361        0.714574        -1.23646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09986575     iterations=    16 aa    -0.522826         1.27161         2.27252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09600071     iterations=    13 aa     0.307815         2.42763        0.744708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79311146     iterations=    25 aa    -0.852791       -0.691005        -1.08265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01157545     iterations=    10 aa    -0.178717E-01    0.188993        0.452237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09986575     iterations=    13 aa    -0.808947         1.25922         2.56227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13464250     iterations=    12 aa    -0.908355        -3.04070         1.31782    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09600071     iterations=     7 aa     0.641218       -0.999434         2.70053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09986575     iterations=    13 aa     -1.93337       -0.832142       -0.320833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69528339     iterations=    11 aa      1.54087        -1.31007        -1.53824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65909509     iterations=     9 aa     -1.56605        0.281535         1.36354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73337949     iterations=    16 aa      1.40007         1.87040        -1.93817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15737712     iterations=    13 aa     0.252814       -0.980780       -0.931943    
guidesymopt> BEST orientation guidesym value     -20.48442452     for aa    -0.8316455857        0.5637142560        0.2498081852     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3472790     RMS=    0.6917247688E-02
guidesymcheck> mean and sd:         0.4444728629        0.3405124878 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.8171512715        1.8171512715       -3.7430912258
guidesymcheck> mean and sd:         0.4265857223        0.2983444401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3245788381        2.1652339197       -3.3899557035
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2626 E=    -118.818965920870     steps=   55 RMS= 0.71939E-02 Markov E=    -119.347278961451     t=      164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2627 E=    -119.036988463838     steps=  121 RMS= 0.60454E-02 Markov E=    -119.347278961451     t=      164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2628 E=    -119.399477561841     steps=  178 RMS= 0.69718E-02 Markov E=    -119.347278961451     t=      164.4
guidesymopt> initial guidesym value for identity orientation=    -19.54911592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89863013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83939913     iterations=    12 aa      1.35568         1.20093         1.01983    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28692466     iterations=    31 aa      1.08009        0.120677       -0.998423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67345791     iterations=    13 aa      1.46472         1.43865         2.42328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41790771     iterations=    13 aa     0.683787       -0.700590        0.132143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05462445     iterations=    14 aa     0.234248         1.04396        -2.06334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67345791     iterations=    15 aa     -1.49964        -1.38231        -2.40781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29013448     iterations=    14 aa    -0.168145E-01   -0.932428         1.52614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99359050     iterations=     9 aa     0.706071         3.15608        0.462636    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.41790771     iterations=    23 aa    -0.620693        -1.08087        -2.20138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28692466     iterations=    10 aa     0.930738        0.470126       -0.354287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28692466     iterations=    16 aa    -0.896809         2.95703        -1.64416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29013448     iterations=    18 aa     0.270648       -0.985901         2.04923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29013448     iterations=    18 aa      2.39343        0.181311       -0.656072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80111231     iterations=    16 aa     -2.80356       -0.727778        -1.38151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83939913     iterations=     8 aa    -0.225213         1.98227        -2.26201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73817453     iterations=    11 aa     0.480978       -0.849745        0.363498    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.41790771     iterations=    11 aa     -1.44658         1.60893        0.356401E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89382605     iterations=     6 aa      2.01657       -0.241664         2.17328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65507340     iterations=    15 aa      1.67392        -1.35029         1.20993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.51294088     iterations=     6 aa     -1.02712        -2.41622        0.181198    
guidesymopt> BEST orientation guidesym value     -20.41790771     for aa     -1.446581223         1.608932382        0.3564006544E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3994776     RMS=    0.6971849130E-02
guidesymcheck> mean and sd:         0.4335306885        0.3004579546 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3370910134        1.3370910134       -2.9160303694
guidesymcheck> mean and sd:         0.4862816210        0.4099855583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.4085752383        2.9829261692       -3.7124363568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2629 E=    -119.152239238745     steps=  109 RMS= 0.71141E-02 Markov E=    -119.399477561841     t=      164.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2630 E=    -119.946278579640     steps=  156 RMS= 0.78021E-02 Markov E=    -119.399477561841     t=      164.6
guidesymopt> initial guidesym value for identity orientation=    -19.84137991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58682142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39808170     iterations=    10 aa      1.33781        -1.80419       -0.265141    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58682142     iterations=    15 aa     0.749372       -0.634355        0.348991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94198944     iterations=    10 aa    -0.931181E-01   -0.162737        -1.20619    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58682142     iterations=     7 aa      1.16334        0.813043         2.66649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67591121     iterations=     9 aa     -2.02936        0.219877        -1.65062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96046050     iterations=    12 aa     0.121765        0.370508        -2.35355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90316677     iterations=     9 aa    -0.307712E-01   -0.816798         1.87792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87903459     iterations=     7 aa      1.72160        0.485898       -0.206714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84071367     iterations=    12 aa      1.04246        0.715198        -1.66657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28817441     iterations=    19 aa    -0.843180E-01     2.22653        -1.02864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19093015     iterations=     7 aa    -0.222253         2.29736         2.12963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91825849     iterations=     7 aa     -2.07343        0.211459         1.31785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39808170     iterations=    12 aa     -2.02223        -2.06781        -1.40766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96046050     iterations=     7 aa     0.264369        0.370040        -2.94895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92263439     iterations=    15 aa    -0.457659        0.177270        0.253827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88481075     iterations=    12 aa     -1.56926       -0.798193E-01     1.65381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88779619     iterations=    14 aa     -1.76782       -0.565319        0.787168    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58682142     iterations=    13 aa     0.449156       -0.873992       -0.374376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89685588     iterations=    13 aa      1.10218        0.821188E-01   -0.230166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39948393     iterations=     9 aa    -0.951818E-01    -2.32271         1.02646    
guidesymopt> BEST orientation guidesym value     -20.58682142     for aa      1.163340142        0.8130431369         2.666493309     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9462786     RMS=    0.7802135330E-02
guidesymcheck> mean and sd:         0.5017417244        0.4162581215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7703909896        1.7703909896       -3.7925597570
guidesymcheck> mean and sd:         0.4842895877        0.4198651911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.2044258543        2.5815423998       -3.7481972143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2631 E=    -119.368940260209     steps=  123 RMS= 0.74055E-02 Markov E=    -119.946278579640     t=      164.7
guidesymopt> initial guidesym value for identity orientation=    -20.16613432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92861965    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92861965     iterations=     7 aa    -0.992819        0.328453         1.15075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12283593     iterations=    12 aa    -0.412084         1.70476        0.516650    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02149629     iterations=    20 aa     -2.09679        0.815798        0.605977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60961541     iterations=    14 aa     -2.23564        0.369812E-02   -0.646152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23099681     iterations=    18 aa      1.05672         2.80795        0.117241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29994780     iterations=    10 aa     -1.31595        0.874613        -1.14431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32764952     iterations=     8 aa    -0.336386        0.410488E-01     1.79320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29994780     iterations=    13 aa    -0.202559         2.12983        -2.36554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70384875     iterations=    15 aa      1.63115        -2.18103         1.42211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92861965     iterations=    20 aa     -2.22871        -1.63097        -1.47759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59675892     iterations=    11 aa     -1.02914       -0.143157        -1.17051    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02149629     iterations=    15 aa     -1.42611         1.65298        0.640799E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14486483     iterations=     9 aa     -1.52270        0.886482        -1.84745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92861965     iterations=     9 aa    -0.842062        0.547034        0.683762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23099681     iterations=    11 aa     0.607372E-01   -0.193694         2.34325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32764952     iterations=    10 aa    -0.379007       -0.917481E-01     2.50249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92861965     iterations=    25 aa      1.70281         2.61411         1.55526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92861965     iterations=     9 aa      1.03751        0.934332        -2.59334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14486483     iterations=    10 aa    -0.678944        -1.32057        0.732720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59675892     iterations=    20 aa    -0.305066       -0.963994        0.892706    
guidesymopt> BEST orientation guidesym value     -21.02149629     for aa     -2.096789467        0.8157982736        0.6059771440     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3689403     RMS=    0.7405485557E-02
guidesymcheck> mean and sd:         0.4078863352        0.3177740813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5313605868        1.5313605868       -3.6687634791
guidesymcheck> mean and sd:         0.4509338252        0.4171511077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.5770900969        2.9823532469       -3.5457742875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2632 E=    -118.678266072940     steps=  104 RMS= 0.70951E-02 Markov E=    -119.368940260209     t=      164.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2633 E=    -119.358757910456     steps=  130 RMS= 0.64666E-02 Markov E=    -119.368940260209     t=      164.9
guidesymopt> initial guidesym value for identity orientation=    -19.95122070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22750364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26338733     iterations=     6 aa     0.490585E-01    -1.10217        0.442502    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49357696     iterations=    11 aa    -0.476866       -0.802776        0.749143    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87494731     iterations=    10 aa     -1.08872        0.379850E-01     1.63392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09542838     iterations=     9 aa     -1.69768        0.953732        0.976357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23822767     iterations=     8 aa     0.711874        -2.20618         2.33121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05441372     iterations=    19 aa     -1.05009         2.76881       -0.429626E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06147931     iterations=     9 aa     -2.72613       -0.177918       -0.690284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06660092     iterations=     9 aa     -1.23637        -2.67612        0.240483    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87494731     iterations=    11 aa     0.560064E-01     1.03366        -1.27614    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87494731     iterations=    12 aa      2.16649       -0.683061        0.689868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78064085     iterations=    19 aa     -1.66653        -1.47841        0.115034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05441372     iterations=    13 aa      3.06568        0.742370       -0.282400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24884157     iterations=     7 aa     0.736037        -1.78874        0.123361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49357696     iterations=    11 aa    -0.872118       -0.301868       -0.554122    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78064085     iterations=    12 aa    -0.727693         1.13713         2.73411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17624436     iterations=    17 aa      2.17305        0.353383        0.639532    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88201677     iterations=    15 aa    -0.308390        -1.05817        -1.61489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24884157     iterations=    10 aa     -2.63086       -0.526061        -1.84450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17624436     iterations=    13 aa     -1.04480       -0.121808        0.924797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12228127     iterations=     8 aa    -0.717014         1.98653        -1.21129    
guidesymopt> BEST orientation guidesym value     -20.88201677     for aa    -0.3083901059        -1.058166442        -1.614890285     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.3587579     RMS=    0.6466649239E-02
guidesymcheck> mean and sd:         0.4281346843        0.4022541373 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.5716072848        2.5716072848       -3.1458467842
guidesymcheck> mean and sd:         0.4156006070        0.3471536291 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2634 E=    -119.665221295009     steps=  141 RMS= 0.75786E-02 Markov E=    -119.358757910456     t=      165.0
guidesymopt> initial guidesym value for identity orientation=    -20.28744069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56712775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45909789     iterations=    22 aa     -1.06369       -0.760586E-01     1.46776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30845086     iterations=    15 aa     -1.51255        0.521995       -0.689795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10676936     iterations=    18 aa     0.773945         1.51218        -1.00419    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95119134     iterations=     9 aa     -1.18742        0.343764        0.515747E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87157060     iterations=    16 aa      1.99190        -1.95851         1.58482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16361026     iterations=    12 aa     0.332936        0.236239         2.49632    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87157060     iterations=    20 aa     0.450955E-01     1.14511         1.45735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94046030     iterations=    10 aa    -0.571597        0.553351        -1.46926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42271623     iterations=    24 aa     -1.10571        -2.19798        -1.23384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49088066     iterations=    11 aa    -0.849255        0.125495         1.60870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23271639     iterations=     6 aa     0.839761         2.72829        -1.24332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49088066     iterations=     7 aa    -0.750654        -2.42821       -0.781397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45909789     iterations=    35 aa     -1.92070        -2.04294        -1.46442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11607778     iterations=    14 aa      1.40015        0.569353E-01    -2.17891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23271639     iterations=     8 aa     -2.32875       -0.520543        0.546694    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99849572     iterations=    13 aa    -0.563226        -1.06340        -1.99371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11607778     iterations=     8 aa      1.42866        -1.76434         1.13709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99223369     iterations=    16 aa      1.40426        -1.55711         1.29765    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99849572     iterations=    12 aa     0.327710E-01    -1.04342        -1.07139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05649893     iterations=    10 aa      1.03440       -0.793218         1.85250    
guidesymopt> BEST orientation guidesym value     -20.99849572     for aa     0.3277102155E-01    -1.043421747        -1.071392165     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6652213     RMS=    0.7578590256E-02
guidesymcheck> mean and sd:         0.4623221281        0.5121954555 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        2.4139681016        2.4139681016       -3.5148884067
      22        2.6013321696        2.6013321696       -3.1579842606
guidesymcheck> suggest replacing atom       22 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2635 E=     -118.7450433695 steps=   84 RMS= 0.77067E-02                               t=      165.1
guidesymcheck> suggest replacing atom       23 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2636 E=     -118.0774761570 steps=   67 RMS= 0.76491E-02                               t=      165.2
guidesymcheck> mean and sd:         0.4220331331        0.3870087363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2637 E=    -118.475030071548     steps=  110 RMS= 0.77707E-02 Markov E=    -119.665221295009     t=      165.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2638 E=    -119.650725917382     steps=  146 RMS= 0.55364E-02 Markov E=    -119.665221295009     t=      165.3
guidesymopt> initial guidesym value for identity orientation=    -20.33542047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89922155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00765848     iterations=    15 aa     0.924123        0.428883       -0.657320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99167608     iterations=     6 aa     -1.47532         2.27826         1.05656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89922155     iterations=    14 aa      2.25795       -0.663175        -1.07874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92230717     iterations=    16 aa      1.05072        -1.77848       -0.262067    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00765848     iterations=     7 aa     0.288919        0.996317        0.902804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31265852     iterations=     9 aa     0.550061        0.695804        -1.30572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99167608     iterations=    12 aa    -0.431621       -0.645633        0.189633    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00765848     iterations=    11 aa     -2.31876        0.229527       -0.989565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99167608     iterations=    12 aa     0.505721       -0.857405         2.29093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51859384     iterations=    15 aa    -0.598723E-01     2.44506         1.44056    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99167608     iterations=     7 aa    -0.527650       -0.568741       -0.111592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31265852     iterations=     9 aa     0.301314        -2.30377        0.105022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38057475     iterations=    12 aa    -0.507561         2.99043       -0.871967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98088315     iterations=    13 aa     0.910875       -0.426852        0.738926    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00765848     iterations=    17 aa      1.10973       -0.277012E-01    -1.48696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31265852     iterations=     7 aa    -0.396129        -2.29548       -0.198135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89922155     iterations=    12 aa     -1.10487        0.741281E-01    -1.36767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98088315     iterations=    13 aa    -0.749280        -1.07852        -2.39288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24838212     iterations=     8 aa     0.380562         1.71462        0.907114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65399463     iterations=    13 aa     0.292538        -1.34035         1.26816    
guidesymopt> BEST orientation guidesym value     -21.00765848     for aa     0.2889190555        0.9963168740        0.9028037715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6507259     RMS=    0.5536406150E-02
guidesymcheck> mean and sd:         0.4605021953        0.3603514643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7830794022        1.7830794022       -3.5529599056
guidesymcheck> mean and sd:         0.4445485039        0.3093042407 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2639 E=    -119.102824399527     steps=  140 RMS= 0.67253E-02 Markov E=    -119.650725917382     t=      165.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2640 E=    -118.576413744695     steps=  208 RMS= 0.52264E-02 Markov E=    -119.650725917382     t=      165.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2641 E=    -119.043883991931     steps=   95 RMS= 0.76943E-02 Markov E=    -119.650725917382     t=      165.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2642 E=    -119.278411379446     steps=   94 RMS= 0.78919E-02 Markov E=    -119.650725917382     t=      165.6
guidesymopt> initial guidesym value for identity orientation=    -20.12770325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67732423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31058587     iterations=     9 aa     -1.08466       -0.140275        -2.84570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16872105     iterations=    11 aa    -0.812364E-01    -1.00515         2.74545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02551841     iterations=    11 aa     0.190920        -1.98009         1.55470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15857449     iterations=    11 aa      1.92662        0.985005        -1.31159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57528991     iterations=    19 aa      2.46568        0.320016       -0.709411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04166672     iterations=     6 aa     0.970652        -1.36679        0.370320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61037726     iterations=    17 aa     -1.15958       -0.436869         1.58094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05327129     iterations=    11 aa     -2.63996         1.50515       -0.537417    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92548910     iterations=    21 aa     -1.92734        -1.02211       -0.303396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57528991     iterations=    18 aa      2.36158        -1.59224        -1.16856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46763012     iterations=    10 aa    -0.659043       -0.484550        0.274581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20678966     iterations=    13 aa     -2.84139        -1.05372       -0.885834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28306359     iterations=     7 aa     0.908899         1.83990         1.85334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28701433     iterations=     8 aa     -2.27781        -1.75395        0.264126    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92548910     iterations=     8 aa    -0.640763E-01     1.10070         1.59606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73955168     iterations=    19 aa     0.708662        -1.88899       -0.425685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73955168     iterations=    10 aa     -1.30516        -2.00764        -1.48003    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92548910     iterations=    10 aa     0.696258        -2.35474         1.16479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63367929     iterations=    25 aa    -0.320341         2.27811       -0.442713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36005496     iterations=    12 aa      1.32158       -0.924456         1.30972    
guidesymopt> BEST orientation guidesym value     -20.92548910     for aa     -1.927342372        -1.022105748       -0.3033962767     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2784114     RMS=    0.7891871692E-02
guidesymcheck> mean and sd:         0.4576773391        0.3497394911 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4424641296        0.3296223877 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5998191117        1.8759470976       -3.5612818487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2643 E=    -119.597974472106     steps=   79 RMS= 0.79124E-02 Markov E=    -119.278411379446     t=      165.7
guidesymopt> initial guidesym value for identity orientation=    -20.32967288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71333413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71333413     iterations=     8 aa    -0.985213E-02    -1.08539        -1.42771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32628688     iterations=    15 aa     -1.84053         2.29683       -0.333582    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71333413     iterations=    11 aa     -2.20868        -1.37425         1.36292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02962764     iterations=     9 aa     0.693029         1.90723       -0.179533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52181167     iterations=    11 aa    -0.965745        -1.23178         2.09404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13210738     iterations=     9 aa      1.11886       -0.400841       -0.387200    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10401223     iterations=    16 aa      1.10636       -0.151251        -1.67187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14395142     iterations=    11 aa     0.498031        0.323414        -1.19945    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10401223     iterations=     8 aa      1.17330        -2.26473         1.29168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31121080     iterations=    14 aa      2.21917        -1.12811        -1.50151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54360031     iterations=     6 aa    -0.488137         1.08318        -1.09276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33780186     iterations=    10 aa     0.384025        -1.10577        0.218781E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14395142     iterations=     6 aa    -0.158253        0.576220         1.25688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32182252     iterations=     8 aa      1.12804         2.45627        0.718060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12806350     iterations=    10 aa      1.28819        0.979387       -0.282487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20050238     iterations=    20 aa    -0.280131         1.52860        -2.60006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62258425     iterations=    10 aa    -0.423258         1.18572       -0.559556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62258425     iterations=    17 aa     0.859378         1.31667        -2.08657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23606978     iterations=     8 aa     -2.38190        0.953860         1.11260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54345172     iterations=     8 aa    -0.328823       -0.849091         1.31228    
guidesymopt> BEST orientation guidesym value     -21.10401223     for aa      1.173295497        -2.264725276         1.291682279     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5979745     RMS=    0.7912447000E-02
guidesymcheck> mean and sd:         0.4382806981        0.3601124052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9210792448        1.9210792448       -3.4258965976
guidesymcheck> mean and sd:         0.4177052945        0.3265967460 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8889601592        1.9061854895       -3.5763813351
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2644 E=    -119.268480901502     steps=   97 RMS= 0.73080E-02 Markov E=    -119.597974472106     t=      165.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2645 E=    -118.783947859209     steps=  118 RMS= 0.54514E-02 Markov E=    -119.597974472106     t=      165.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2646 E=    -119.270878697073     steps=  154 RMS= 0.62885E-02 Markov E=    -119.597974472106     t=      166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2647 E=    -118.597761598255     steps=   66 RMS= 0.67529E-02 Markov E=    -119.597974472106     t=      166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2648 E=    -117.936546268011     steps=  132 RMS= 0.71077E-02 Markov E=    -119.597974472106     t=      166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2649 E=    -119.040637742021     steps=   88 RMS= 0.71596E-02 Markov E=    -119.597974472106     t=      166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2650 E=    -118.771633010403     steps=  189 RMS= 0.63978E-02 Markov E=    -119.597974472106     t=      166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2651 E=    -119.219323227278     steps=  102 RMS= 0.64853E-02 Markov E=    -119.597974472106     t=      166.3
guidesymopt> initial guidesym value for identity orientation=    -20.14205787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41671778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34712666     iterations=    15 aa      1.49546        0.628074        -1.43635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37171264     iterations=    12 aa      1.14820        0.911239E-01   -0.586671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34291870     iterations=    15 aa      1.58864        0.307872        0.145676    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53473961     iterations=     7 aa      1.69265         1.12558        0.149156    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69487024     iterations=    11 aa     -1.09781         2.73598        -1.35549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25443447     iterations=    15 aa    -0.331425         1.61694         1.75284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31979540     iterations=     7 aa     0.361720        0.430946        -2.40481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34549099     iterations=     9 aa      1.21263        0.760118        0.473339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34421492     iterations=     8 aa     0.228282         2.14200        -1.16196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55990161     iterations=    12 aa     -2.21388        0.601738        0.582220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42179933     iterations=    11 aa      1.69494        0.462815         2.58971    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96266061     iterations=    10 aa     -1.37958        -1.70706        0.877666E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31979540     iterations=    11 aa      2.88082        0.586573        0.613084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69487024     iterations=     9 aa      1.32805        -2.50735         1.31432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56499335     iterations=     9 aa     -1.13019        0.152267        0.641344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34291870     iterations=    19 aa     -1.51670        0.276513       -0.441851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43855127     iterations=     9 aa     0.782021        0.955730         2.51871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55153867     iterations=    20 aa    -0.782291        0.846129        -2.51287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49181474     iterations=    11 aa      1.89556        -1.21098        0.647483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64336392     iterations=     9 aa      2.44142        0.353854       -0.684080    
guidesymopt> BEST orientation guidesym value     -20.96266061     for aa     -1.379580370        -1.707062844        0.8776657855E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2193232     RMS=    0.6485311493E-02
guidesymcheck> mean and sd:         0.4672912944        0.4178405766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.2398629326        2.2398629326       -3.5435326251
guidesymcheck> mean and sd:         0.4636816480        0.4048292765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.2203565172        3.7029069900       -3.3710770691
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2652 E=    -119.137922524224     steps=  191 RMS= 0.57352E-02 Markov E=    -119.219323227278     t=      166.4
guidesymopt> initial guidesym value for identity orientation=    -20.22496182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96508092    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96508092     iterations=    14 aa     -2.19079        0.509484        0.599083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32913965     iterations=    11 aa      1.69687        -1.68328       -0.916454E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24423194     iterations=    10 aa    -0.276931        0.619885        -2.06090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36458169     iterations=    12 aa    -0.547684         1.03970       -0.745666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45148223     iterations=     8 aa     0.168702       -0.547971E-01    0.337594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16807444     iterations=     7 aa      1.39640         1.07224         1.64757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40892941     iterations=    12 aa     -1.44485       -0.512770        0.202652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45178864     iterations=    11 aa      1.80927        -1.23958       -0.177139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45148223     iterations=     7 aa     0.121321       -0.133180       -0.695475    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96508092     iterations=    13 aa    -0.649316        -1.10699        -2.40163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31904209     iterations=    18 aa     0.279164       -0.850369        0.771552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08908759     iterations=    11 aa     0.837902        -2.46500        -1.71678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16807444     iterations=    15 aa    -0.901141         1.47230       -0.929700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24511918     iterations=    13 aa     -1.02976        0.262826        -2.28601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27640342     iterations=    12 aa     0.201107        -1.23490         1.58181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45178864     iterations=    12 aa      1.27897        -1.85068       -0.580011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43724814     iterations=    10 aa      2.89952        0.761230        0.437610E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24511918     iterations=     9 aa      2.52513        -1.09481        -1.18668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28438238     iterations=    12 aa    -0.553989       -0.809628        -1.29376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31904209     iterations=    22 aa    -0.303140         2.26175        0.240902    
guidesymopt> BEST orientation guidesym value     -20.96508092     for aa     0.2176501237       -0.9880970190        -1.078977227     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.1379225     RMS=    0.5735170645E-02
guidesymcheck> mean and sd:         0.4783989645        0.3900778218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3513353323        2.3513353323       -3.4860407987
guidesymcheck> mean and sd:         0.4724044655        0.3750309599 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.6823076414        2.4970368487       -2.9468815052
      64        2.0625176653        2.1625058756       -2.6073218637
guidesymcheck> suggest replacing atom       64 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2653 E=     -119.0592118056 steps=  114 RMS= 0.73527E-02                               t=      166.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2654 E=     -119.4423335150 steps=   70 RMS= 0.65777E-02                               t=      166.6
guidesymcheck> new minimum improves the energy from     -119.1379225     to     -119.4423335    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2655 E=    -118.989243983286     steps=   95 RMS= 0.58598E-02 Markov E=    -119.442333514964     t=      166.7
guidesymopt> initial guidesym value for identity orientation=    -20.20522825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68372886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57362844     iterations=    14 aa      1.16379        -2.01478       -0.949467E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32046107     iterations=     8 aa    -0.458080E-01    -1.37474        0.824061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43385028     iterations=    12 aa     -1.39972         1.54062        -2.46943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36541791     iterations=    12 aa    -0.229285        -1.61923       -0.912843E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68372886     iterations=    14 aa    -0.810277       -0.230865       -0.369268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57362844     iterations=    14 aa      2.47829         1.26139         1.19023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57877307     iterations=    11 aa     -1.53736       -0.846682E-01    0.115851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34646599     iterations=    10 aa     -2.61354       -0.786387       -0.254422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46059057     iterations=    10 aa    -0.138732        0.284457        -1.30200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52280327     iterations=     9 aa      1.84852       -0.420579        0.288445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62101394     iterations=    13 aa    -0.640645       -0.568325       -0.468141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43385028     iterations=     7 aa      1.82918        0.240175       -0.957415    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73011753     iterations=    14 aa     0.972499         2.28381        -1.09001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52896127     iterations=    10 aa    -0.551297        0.837121       -0.972173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62101394     iterations=     9 aa    -0.792487       -0.393047       -0.964499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58159562     iterations=    11 aa      1.91906       -0.957849       -0.930529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36541791     iterations=    10 aa      2.30193       -0.772756        -2.51239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34217401     iterations=     9 aa      1.17769        -1.06981        0.729249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66764806     iterations=    12 aa     0.696197        0.665071       -0.203994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65767036     iterations=    14 aa    -0.452751E-02    -2.20965       -0.846901    
guidesymopt> BEST orientation guidesym value     -20.73011753     for aa     0.9724989254         2.283813167        -1.090007591     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4423335     RMS=    0.5859820687E-02
guidesymcheck> mean and sd:         0.5093400305        0.3690607258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7338947249        1.7338947249       -3.1860676563
guidesymcheck> mean and sd:         0.5120192857        0.3647962808 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2656 E=    -119.442675167637     steps=   87 RMS= 0.71630E-02 Markov E=    -119.442333514964     t=      166.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2657 E=    -119.426376791642     steps=  156 RMS= 0.72245E-02 Markov E=    -119.442675167637     t=      166.8
guidesymopt> initial guidesym value for identity orientation=    -20.74986436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09825272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.45454577     iterations=    12 aa     0.109759         2.34669       -0.784072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62119752     iterations=    12 aa    -0.197615        0.345757        0.358827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11148283     iterations=     8 aa     -2.27170        -1.59926        -1.26535    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.45454577     iterations=    34 aa      1.06218        0.923491         2.84941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21621172     iterations=    22 aa     -1.18189       -0.562712E-01     1.69581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06004644     iterations=     9 aa    -0.830413         1.30610         1.99029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87530704     iterations=    11 aa      1.27009       -0.774086        0.672708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90256673     iterations=     9 aa     0.303535E-01    -1.60859         2.59773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09825272     iterations=     9 aa     0.669753         2.35922        0.688845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09786107     iterations=     8 aa    -0.170362        -2.39226        0.843209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06004644     iterations=    12 aa      1.46603        -1.23886        -2.65475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04635059     iterations=    10 aa      1.93888         1.19448       -0.417264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82996002     iterations=    11 aa      1.60617       -0.286599         2.03523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99640060     iterations=     8 aa    -0.823697E-01     1.49140         2.26468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09825272     iterations=    16 aa    -0.454292       -0.688951        0.787908    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45454577     iterations=     9 aa    -0.246817        -1.02557        -1.71411    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.45454577     iterations=    12 aa     -2.43751       -0.688052         1.14202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07545805     iterations=    13 aa     0.505263        0.772331        0.363966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04635059     iterations=    10 aa     0.293866E-01     2.32840        0.648399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09825272     iterations=     6 aa      2.08811         1.05882       -0.100615    
guidesymopt> BEST orientation guidesym value     -21.45454577     for aa      1.062179819        0.9234911336         2.849409547     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4263768     RMS=    0.7224462157E-02
guidesymcheck> mean and sd:         0.4296760821        0.3448258854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7075637115        1.7075637115       -2.9702660683
guidesymcheck> mean and sd:         0.4457819745        0.4258187061 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.5663627200        3.1906121705       -2.7876570054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2658 E=    -119.743062670045     steps=  108 RMS= 0.64179E-02 Markov E=    -119.426376791642     t=      166.9
guidesymopt> initial guidesym value for identity orientation=    -20.83237636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02907195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81784863     iterations=     6 aa    -0.379712        0.568323         2.40698    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37539555     iterations=    24 aa     -1.22414       -0.636258         2.42376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07794260     iterations=    12 aa      2.18149         2.32248       -0.121044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03815504     iterations=     8 aa     0.897073        0.433144       -0.792798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81784863     iterations=    11 aa      1.36145        -2.49795        0.697022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90442303     iterations=    10 aa     0.369867         2.41661        -1.62792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17225974     iterations=    13 aa     0.459350        -2.48480         1.06765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.33862009     iterations=    13 aa     -2.00450         1.03636        0.405639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03815504     iterations=    16 aa      1.15186       -0.288024        -2.04016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60755874     iterations=    12 aa      1.97475        0.800947       -0.953400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98376849     iterations=    13 aa     0.775909         2.32740        0.655944    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37539555     iterations=    11 aa    -0.981648E-01     1.06966        -1.07185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81727628     iterations=    14 aa    -0.532436        -1.43094       -0.694928    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37539555     iterations=    17 aa      2.04701       -0.773906        0.614533    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94311655     iterations=    19 aa      1.02752         2.06355         1.21660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17225974     iterations=     9 aa     -1.95474        -1.12888       -0.147350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67429243     iterations=     8 aa    -0.211970        -2.27997        -1.57426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92414313     iterations=     8 aa    -0.498960         1.76315         2.28582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60009556     iterations=    13 aa    -0.766851       -0.803179        -1.48774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07794260     iterations=    12 aa     0.505008E-01    0.112687         2.69496    
guidesymopt> BEST orientation guidesym value     -21.37539555     for aa      2.047006346       -0.7739056954        0.6145329234     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7430627     RMS=    0.6417937871E-02
guidesymcheck> mean and sd:         0.4242697665        0.3546220941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9800091357        1.9800091357       -2.8146468328
guidesymcheck> mean and sd:         0.4614123046        0.4794771600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        3.1221154617        5.1021245974       -2.8146468328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2659 E=    -119.527243261666     steps=  111 RMS= 0.60676E-02 Markov E=    -119.743062670045     t=      167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2660 E=    -119.677085501783     steps=  125 RMS= 0.50521E-02 Markov E=    -119.743062670045     t=      167.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2661 E=    -119.406174338091     steps=  131 RMS= 0.58783E-02 Markov E=    -119.743062670045     t=      167.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2662 E=    -119.654774644183     steps=  139 RMS= 0.49097E-02 Markov E=    -119.743062670045     t=      167.2
guidesymopt> initial guidesym value for identity orientation=    -20.35245243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81083474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59258685     iterations=    10 aa    -0.945332        -2.36322         1.74713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76555629     iterations=    17 aa     -2.41804        0.995664        -1.09480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55206891     iterations=     8 aa     -2.63714        -1.23370        0.291902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76555629     iterations=    10 aa      2.46175        -1.70476         1.33182    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69200126     iterations=    12 aa      1.16680        0.788931         2.04509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64021666     iterations=     9 aa      1.55232       -0.319075       -0.275023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76555629     iterations=    12 aa     0.900731        0.123748        -1.24094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42256232     iterations=     9 aa     -2.08275        0.573352         1.59996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41573548     iterations=     9 aa     -1.67534       -0.973293        0.521903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63985537     iterations=    11 aa     -1.79236        0.456482         2.11536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77311268     iterations=    13 aa     -2.46311       -0.121234        0.950910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28427505     iterations=     7 aa    -0.429365       -0.337170        -1.69016    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81083474     iterations=    10 aa      2.57690        0.721010E-01   -0.934054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66169390     iterations=     7 aa     0.443375       -0.247937        -2.70186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63985537     iterations=    15 aa     0.889304        -1.56189        0.799481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58100505     iterations=    14 aa    -0.541407        0.237176        0.985504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59258685     iterations=     8 aa     -1.91093        0.349838        0.201406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42256232     iterations=    10 aa    -0.998086         1.55728        0.663913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53057781     iterations=     9 aa    -0.305474         1.37924         1.41474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41200879     iterations=     7 aa     -1.30858       -0.690434       -0.304325    
guidesymopt> BEST orientation guidesym value     -20.81083474     for aa      1.953881645         1.371552969       -0.4379884621     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6547746     RMS=    0.4909672011E-02
guidesymcheck> mean and sd:         0.5353291299        0.4182103646 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8154760225        1.8154760225       -3.4085791813
      57        1.8899822566        1.8899822566       -3.6908128691
guidesymcheck> suggest replacing atom       57 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2663 E=     -117.8964620086 steps=   81 RMS= 0.78790E-02                               t=      167.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2664 E=     -118.8250324012 steps=   98 RMS= 0.67211E-02                               t=      167.4
guidesymcheck> mean and sd:         0.5386774883        0.3984272644 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.2654393004        3.8835470521       -3.5544797517
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2665 E=    -119.762987122598     steps=  127 RMS= 0.73459E-02 Markov E=    -119.654774644183     t=      167.4
guidesymopt> initial guidesym value for identity orientation=    -20.38415430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51215085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76003269     iterations=     9 aa     -1.17974         1.13128         2.38116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81003101     iterations=    11 aa    -0.864860        0.597750        0.468452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33979608     iterations=     7 aa     -1.86166        0.628416       -0.549150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78250151     iterations=    10 aa     -1.65558         1.57668        0.108429    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33571656     iterations=     8 aa      2.28531       -0.974607         1.10476    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61137940     iterations=    16 aa    -0.341073         1.97672         1.78086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78250151     iterations=     8 aa     0.297173E-01   -0.921966        -1.25859    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92819959     iterations=     9 aa     0.557950       -0.696811       -0.634186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56586672     iterations=    14 aa    -0.849034         2.02913       -0.998714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76003269     iterations=     9 aa      1.16282        0.468383        -1.00769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43460292     iterations=     8 aa      1.46693        -1.13521        0.954857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61137940     iterations=     9 aa     -1.55291        0.722034        -1.47428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53471888     iterations=    10 aa     -2.00799        -2.13388       -0.821881E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00697817     iterations=    15 aa     -1.05571        0.197173        -1.57764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42655470     iterations=    17 aa      1.00214        0.344194       -0.179398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55306828     iterations=    18 aa     -1.03685        0.126397        0.588133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33979608     iterations=     8 aa     -1.92219       -0.112255       -0.391660E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01489785     iterations=    12 aa    -0.228560E-01   -0.839101        0.927736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81003101     iterations=    11 aa      1.05101         1.06212        -2.59908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33631169     iterations=     8 aa      1.01551         1.33199         1.34486    
guidesymopt> BEST orientation guidesym value     -21.01489785     for aa    -0.2285601121E-01   -0.8391014859        0.9277358856     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7629871     RMS=    0.7345858800E-02
guidesymcheck> mean and sd:         0.4823255044        0.3276140127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6938323546        1.6938323546       -3.5676048411
guidesymcheck> mean and sd:         0.5185245462        0.4135220190 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.5183276940        3.1482218348       -3.2111809959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2666 E=    -120.215011555089     steps=   90 RMS= 0.75467E-02 Markov E=    -119.762987122598     t=      167.5
guidesymopt> initial guidesym value for identity orientation=    -20.39372320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95388090    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95388090     iterations=    15 aa     0.407817         1.20031        -1.99852    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98100342     iterations=    17 aa      2.30781        -1.04859        -1.12566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20667771     iterations=    14 aa    -0.576343        0.303578        -1.04598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90916644     iterations=     7 aa     0.997534        0.394790         2.34263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64743870     iterations=     9 aa    -0.187058       -0.217142E-01   -0.643753E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42898392     iterations=    11 aa    -0.854700         1.44319       -0.981906E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57489379     iterations=     7 aa     0.320587        0.580113E-01    -1.88072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95388090     iterations=    11 aa     -1.16727       -0.783735         2.41181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43851796     iterations=    10 aa     0.643551        -2.15005         1.61779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91153538     iterations=     9 aa    -0.329170         1.28009         1.50927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95388090     iterations=    10 aa      2.28071        0.317220         1.04302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73159127     iterations=     9 aa     -1.51486         1.00097         1.43335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91153538     iterations=     8 aa     0.319637        -2.07975        0.976948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56616571     iterations=    12 aa     -2.11798        0.351800       -0.695338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45616029     iterations=     8 aa     -2.71267        0.141458E-01   -0.637415    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98100342     iterations=     8 aa    -0.604504       -0.681991        0.244064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95388090     iterations=    24 aa     -1.18056       -0.217910         1.72221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91153538     iterations=    18 aa    -0.883407         1.21259         2.12808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90916644     iterations=     9 aa     -2.45779        -1.14406         1.14588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91153538     iterations=    14 aa    -0.349086         1.28023         1.53373    
guidesymopt> BEST orientation guidesym value     -20.98100342     for aa      2.307814437        -1.048591786        -1.125660464     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2150116     RMS=    0.7546692697E-02
guidesymcheck> mean and sd:         0.4779564386        0.3483730354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6461172274        1.6461172274       -3.2626818213
guidesymcheck> mean and sd:         0.4458771672        0.2991593559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4234461011        1.5590224110       -3.6240126269
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2667 E=    -118.884585372289     steps=   77 RMS= 0.59899E-02 Markov E=    -120.215011555089     t=      167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2668 E=    -119.950030687677     steps=   68 RMS= 0.68276E-02 Markov E=    -120.215011555089     t=      167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2669 E=    -119.208724614086     steps=  122 RMS= 0.53296E-02 Markov E=    -120.215011555089     t=      167.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2670 E=    -119.751077638025     steps=  105 RMS= 0.59103E-02 Markov E=    -120.215011555089     t=      167.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2671 E=    -120.214270536365     steps=   73 RMS= 0.68205E-02 Markov E=    -120.215011555089     t=      167.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2672 E=    -119.122294164034     steps=   96 RMS= 0.78727E-02 Markov E=    -120.214270536365     t=      167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2673 E=    -119.334606165853     steps=   80 RMS= 0.78231E-02 Markov E=    -120.214270536365     t=      167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2674 E=    -119.402048337223     steps=  152 RMS= 0.64007E-02 Markov E=    -120.214270536365     t=      168.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2675 E=    -120.177121666935     steps=   64 RMS= 0.59791E-02 Markov E=    -120.214270536365     t=      168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2676 E=    -120.214733463294     steps=   96 RMS= 0.64570E-02 Markov E=    -120.214270536365     t=      168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2677 E=    -119.179009370164     steps=   72 RMS= 0.66607E-02 Markov E=    -120.214733463294     t=      168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2678 E=    -119.867636376474     steps=   73 RMS= 0.60967E-02 Markov E=    -120.214733463294     t=      168.2
guidesymopt> initial guidesym value for identity orientation=    -20.42167392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67260157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06100846     iterations=     9 aa     -1.05896        0.541155        -2.15497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81063017     iterations=     7 aa      1.25149        -1.73496       -0.691477E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06100846     iterations=    11 aa     0.641272         2.17712        0.626721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66795672     iterations=    18 aa     -1.35167        -1.02029         2.28933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45809620     iterations=    16 aa    -0.877301         1.51901         2.88923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53560610     iterations=    12 aa     -1.15916         1.43425        -1.39139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69615411     iterations=     8 aa     -2.14813       -0.257820       -0.993192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69615411     iterations=    28 aa    -0.798182         1.19734         2.13478    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06100846     iterations=    11 aa     -1.06620        0.329880        -1.85222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45243844     iterations=    13 aa    -0.900496         1.37153       -0.266134E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45711452     iterations=    14 aa    -0.986707        -2.43514       -0.282328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72795719     iterations=     9 aa      1.13421       -0.635373        -2.63425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81656167     iterations=    11 aa    -0.640246        -1.77954         3.09673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69615411     iterations=    13 aa    -0.602177E-01     1.21835         1.22726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40714324     iterations=    11 aa    -0.185611         1.91438         1.65965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48467379     iterations=     6 aa     0.604356       -0.110087        0.491342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57757240     iterations=    11 aa    -0.407267E-01   -0.326974         2.25164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84014704     iterations=    10 aa    -0.425938       -0.739081       -0.201465E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87281936     iterations=     9 aa     -2.53995       -0.538116        0.963337    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06100846     iterations=     7 aa     0.696718        -1.11732         2.54207    
guidesymopt> BEST orientation guidesym value     -21.06100846     for aa     0.6412721961         2.177118985        0.6267210583     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8676364     RMS=    0.6096656314E-02
guidesymcheck> mean and sd:         0.4795113738        0.3777787257 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4548711106        0.3440814935 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2679 E=    -119.086792227737     steps=   73 RMS= 0.68131E-02 Markov E=    -119.867636376474     t=      168.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2680 E=    -118.860310976067     steps=   80 RMS= 0.65028E-02 Markov E=    -119.867636376474     t=      168.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2681 E=    -119.551578781542     steps=   95 RMS= 0.62653E-02 Markov E=    -119.867636376474     t=      168.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2682 E=    -119.752739136259     steps=  105 RMS= 0.66826E-02 Markov E=    -119.867636376474     t=      168.4
guidesymopt> initial guidesym value for identity orientation=    -20.68715540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24308105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04838344     iterations=    14 aa     0.939840        0.518516        -1.14581    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24308105     iterations=    13 aa    -0.874891E-01     1.06259        -1.20349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99626214     iterations=    13 aa     -2.33670        0.467583        -1.37587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.20297950     iterations=    21 aa     -1.31947         1.86974       -0.254729E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86719645     iterations=    12 aa     -1.26395         1.29512        -1.24118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15487524     iterations=     8 aa    -0.590688       -0.717181        0.250010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92540951     iterations=    22 aa     0.742788        0.720607        0.612591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08292486     iterations=     7 aa      1.00890       -0.220095        0.877859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80557989     iterations=    13 aa      1.60566         1.88671         1.18625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15487524     iterations=    15 aa    -0.311434       -0.911176        0.914847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82586527     iterations=     8 aa     -1.05332        -1.55825        -1.81495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04741088     iterations=    11 aa     0.148870E-01    0.920561         1.08378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80557989     iterations=     7 aa    -0.569583        -1.21663         2.51067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02880374     iterations=    10 aa     0.540780       -0.481569       -0.337902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20297950     iterations=    13 aa     0.885302       -0.238177         1.25076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82586527     iterations=     9 aa      1.08166        -1.09935        0.273367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81756252     iterations=    19 aa      1.26738        -1.69707        -2.13734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20297950     iterations=     8 aa     -2.12370        -2.06846         1.33566    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24308105     iterations=    16 aa     0.654963         1.11694        -2.27763    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24308105     iterations=    13 aa     0.513976         1.12952        -2.10215    
guidesymopt> BEST orientation guidesym value     -21.24308105     for aa     0.6549632398         1.116941733        -2.277627186     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7527391     RMS=    0.6682567676E-02
guidesymcheck> mean and sd:         0.4694012106        0.3186110445 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5068818159        0.3629455817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7097503445        2.6786139803       -3.7283435425
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2683 E=    -119.295041722229     steps=   80 RMS= 0.71974E-02 Markov E=    -119.752739136259     t=      168.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2684 E=    -119.923077897084     steps=   75 RMS= 0.72694E-02 Markov E=    -119.752739136259     t=      168.6
guidesymopt> initial guidesym value for identity orientation=    -20.58177109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77632811    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70738997     iterations=     9 aa     0.385933       -0.321131         1.61991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19136712     iterations=    14 aa    -0.433801        0.899780       -0.502354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87102221     iterations=    13 aa     0.754953         2.32068        -1.26794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77632811     iterations=    13 aa     0.170101E-01    0.183422         1.14555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56888184     iterations=    12 aa      1.38383       -0.451540       -0.454015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87102221     iterations=    20 aa      1.12601        0.772917         2.34060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04812614     iterations=    17 aa      2.45024        0.219117       -0.611471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82043130     iterations=    13 aa     -1.27772        -1.30745        -1.22895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45200462     iterations=    14 aa     0.314547       -0.417077        -1.49184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16236947     iterations=    24 aa    -0.437449        -2.30806        0.470257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82043130     iterations=    11 aa     0.361625        -1.63258        0.240432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04812614     iterations=    22 aa     0.621283         2.35601        0.533074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45200462     iterations=    11 aa     -2.40644         1.18324       -0.187601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61616858     iterations=     9 aa    -0.137681       -0.917284       -0.443389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89225631     iterations=    12 aa     -1.18077         1.02324         2.54391    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16236947     iterations=     9 aa    -0.734840E-01    -2.38561        0.620378    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04812614     iterations=    19 aa      2.50999       -0.496691       -0.842097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55237522     iterations=     8 aa     0.494976        -2.25541        -2.08870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50350010     iterations=     9 aa    -0.517016        -1.23231       -0.563284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89748959     iterations=    11 aa     0.604829       -0.751984       -0.355041E-01
guidesymopt> BEST orientation guidesym value     -21.19136712     for aa    -0.4338013186        0.8997798212       -0.5023542037     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9230779     RMS=    0.7269377043E-02
guidesymcheck> mean and sd:         0.4891665347        0.4212608997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.2680767551        2.2680767551       -3.5265552725
guidesymcheck> mean and sd:         0.4996311894        0.3757116671 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2685 E=    -119.500744787978     steps=   98 RMS= 0.77354E-02 Markov E=    -119.923077897084     t=      168.7
guidesymopt> initial guidesym value for identity orientation=    -20.66187422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87617411    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87617411     iterations=    11 aa     -2.43743       -0.338483       -0.765380    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89393336     iterations=    13 aa     0.688865        -1.15019       -0.894335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56650207     iterations=     8 aa    -0.553618        0.384086        -2.55225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78360528     iterations=     8 aa    -0.672545       -0.387656         2.19153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87617411     iterations=    21 aa      2.72412        -1.31443         1.29217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78360528     iterations=     8 aa      1.64588        -1.92170       -0.197524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70701356     iterations=     8 aa      1.69204        0.176042E-03   -0.270328    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03114864     iterations=     7 aa    -0.317510         2.38417        0.916823    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03114864     iterations=    17 aa     -1.05710        0.185724        -1.82423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92081316     iterations=    13 aa     0.206048       -0.947471E-02    -1.65809    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12719513     iterations=    11 aa     -1.14595       -0.580830         2.32791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92081316     iterations=    10 aa    -0.912462E-01    0.215867         2.36191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77492756     iterations=     8 aa     0.503501         1.76664         2.15807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78360528     iterations=    16 aa    -0.586360        0.227923        0.477564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63999882     iterations=     7 aa      2.19129       -0.500302        -1.54426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01762789     iterations=     9 aa     0.125335       -0.927531       -0.960163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64782820     iterations=    12 aa     -1.05344        -1.27038        0.609508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64782820     iterations=    12 aa      1.53468        0.220601       -0.539454    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12719513     iterations=    10 aa     -1.14453       -0.605319         2.35713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78055105     iterations=    13 aa     -2.27572        0.543650E-01    -1.12563    
guidesymopt> BEST orientation guidesym value     -21.12719513     for aa     -1.144532663       -0.6053187054         2.357130358     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5007448     RMS=    0.7735447134E-02
guidesymcheck> mean and sd:         0.4962729354        0.4067559490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8030079996        1.8030079996       -3.3343034400
guidesymcheck> mean and sd:         0.4861838147        0.3728691785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7714700408        3.0664824335       -3.4438615395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2686 E=    -119.172971293795     steps=  146 RMS= 0.70652E-02 Markov E=    -119.500744787978     t=      168.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2687 E=    -119.500187948782     steps=   69 RMS= 0.69134E-02 Markov E=    -119.500744787978     t=      168.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2688 E=    -120.042458612318     steps=  103 RMS= 0.79951E-02 Markov E=    -119.500187948782     t=      168.9
guidesymopt> initial guidesym value for identity orientation=    -20.51455900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73027699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65358629     iterations=    10 aa     -1.16312       -0.837629        0.811144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37236762     iterations=     9 aa    -0.288223         1.63942        -2.23169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65358629     iterations=     9 aa     0.672507        -2.16666        -1.85584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69367345     iterations=     7 aa     0.165534       -0.196459         1.74073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40495441     iterations=    11 aa     0.340663        -1.71481         1.66428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40495441     iterations=     8 aa    -0.162234        -1.60861         1.22336    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91189780     iterations=    20 aa     0.420018        -1.09853         2.35428    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17577378     iterations=     8 aa     -1.21436       -0.187727         1.94645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57689828     iterations=    15 aa      2.41236        0.866106        -1.53419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91189780     iterations=    16 aa    -0.945439       -0.484111E-01    -1.11047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94831480     iterations=     9 aa     0.157318       -0.884469       -0.883238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81493480     iterations=    14 aa     -1.60917        0.763528         1.59568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58419997     iterations=    13 aa     -2.31921        -1.11500         1.87694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58419997     iterations=     8 aa     0.707595         1.89324        -1.02579    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17577378     iterations=     6 aa      2.16212       -0.551277        0.785245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43742915     iterations=     8 aa     0.763047        -1.18611        -1.63160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81493480     iterations=     8 aa      1.23211         1.18880        -1.38774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83456732     iterations=    10 aa     0.128683        0.157285        -2.20579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54337946     iterations=    11 aa      2.39260         1.13198        0.929191    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17577378     iterations=    13 aa      1.00911        -1.87355       -0.171727    
guidesymopt> BEST orientation guidesym value     -21.17577378     for aa      1.009112173        -1.873553711       -0.1717265802     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0424586     RMS=    0.7995078692E-02
guidesymcheck> mean and sd:         0.4137601272        0.2742612734 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4616695772        0.3775300322 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.7007093492        2.4428665669       -3.4234221594
      34        1.7201782121        2.3844489842       -3.3394744290
guidesymcheck> suggest replacing atom       34 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2689 E=     -119.6899974667 steps=  106 RMS= 0.70633E-02                               t=      169.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2690 E=     -118.9908947545 steps=  136 RMS= 0.54392E-02                               t=      169.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2691 E=    -119.432275703561     steps=  142 RMS= 0.48538E-02 Markov E=    -120.042458612318     t=      169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2692 E=    -119.938870574503     steps=  111 RMS= 0.67909E-02 Markov E=    -120.042458612318     t=      169.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2693 E=    -119.190053359379     steps=   90 RMS= 0.66804E-02 Markov E=    -120.042458612318     t=      169.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2694 E=    -119.432735340880     steps=  249 RMS= 0.64217E-02 Markov E=    -120.042458612318     t=      169.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2695 E=    -119.358497992790     steps=   98 RMS= 0.68790E-02 Markov E=    -120.042458612318     t=      169.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2696 E=    -119.806312902079     steps=   66 RMS= 0.77272E-02 Markov E=    -120.042458612318     t=      169.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2697 E=    -119.725363295673     steps=  102 RMS= 0.74199E-02 Markov E=    -120.042458612318     t=      169.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2698 E=    -119.077414725358     steps=   80 RMS= 0.70688E-02 Markov E=    -120.042458612318     t=      169.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2699 E=    -120.068264131132     steps=  147 RMS= 0.74552E-02 Markov E=    -120.042458612318     t=      169.7
guidesymopt> initial guidesym value for identity orientation=    -20.38225238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03629653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95985560     iterations=    14 aa    -0.465479        -2.19482       -0.979060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37115893     iterations=     9 aa      1.74012        -1.12592         1.11184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23878392     iterations=     9 aa     -1.76388       -0.899670        0.779086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23963933     iterations=    11 aa      1.32255       -0.483908       -0.825084E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85019431     iterations=    18 aa     0.431536         2.25099        0.580616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71655354     iterations=    19 aa     -1.19194        -1.87815       -0.229874E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30534854     iterations=     8 aa      1.69505        0.243320        0.630506    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03629653     iterations=    15 aa      1.55617        -1.52748        0.808964E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61417234     iterations=    15 aa    -0.550352        -1.01809        -2.53784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55645569     iterations=     8 aa      1.20981        0.909997         2.00246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37799441     iterations=     6 aa     0.338076       -0.585440       -0.963825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95985560     iterations=    11 aa      1.99524       -0.804358        0.672772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61417234     iterations=     9 aa     -2.38710       -0.874225        0.981077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75447707     iterations=    13 aa     -1.74589         2.24235         1.36114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71655354     iterations=    13 aa      1.18900       -0.741732        -2.83811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19628940     iterations=     7 aa     0.733976        -1.42953         1.35211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59948849     iterations=     7 aa    -0.447501        -1.57596       -0.566529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95985560     iterations=    12 aa    -0.726279        0.780028        0.221911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75447707     iterations=    12 aa      1.23821         1.90799        0.367964    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61417234     iterations=    11 aa     0.704661       -0.463000        0.202060    
guidesymopt> BEST orientation guidesym value     -21.03629653     for aa    -0.2701339830        0.9554936156       -0.8240524228     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0682641     RMS=    0.7455202792E-02
guidesymcheck> mean and sd:         0.4320158950        0.2974601858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4887553052        1.4887553052       -3.5895509060
guidesymcheck> mean and sd:         0.4710481815        0.3465131326 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5518665390        2.1246321426       -3.6460588882
      37        1.5834860700        3.0722413752       -3.5895509060
guidesymcheck> suggest replacing atom       37 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2700 E=     -118.4100581376 steps=   80 RMS= 0.71570E-02                               t=      169.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2701 E=     -119.0492124133 steps=   92 RMS= 0.59513E-02                               t=      169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2702 E=    -120.108153014265     steps=  101 RMS= 0.63591E-02 Markov E=    -120.068264131132     t=      169.8
guidesymopt> initial guidesym value for identity orientation=    -19.93751287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55767883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18812934     iterations=    10 aa     -1.96821         2.32170       -0.507915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01823698     iterations=     7 aa      1.95549        0.399246        0.406752E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11585443     iterations=    10 aa     0.499103        -1.15712        -1.13106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47152776     iterations=    10 aa    -0.997023        0.481897        -2.05203    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55767883     iterations=     6 aa     -1.84996        -1.26975       -0.108581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44871015     iterations=    15 aa     0.807001        -1.97334       -0.512269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44871015     iterations=    14 aa      1.19984        -1.72321       -0.250292    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47152776     iterations=    14 aa    -0.845858       -0.347511       -0.516423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17908220     iterations=    14 aa    -0.322742         1.47273        -1.11763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01882727     iterations=    11 aa      2.24783         1.65376        0.518215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16851015     iterations=    17 aa    -0.859505        -1.58073        0.955432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47152776     iterations=    11 aa    -0.559152       -0.720348        0.452922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38579149     iterations=     9 aa     0.845339       -0.605841        0.634874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00227365     iterations=     7 aa     0.993587         2.62623       -0.630839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44871015     iterations=     9 aa      2.01609       -0.692154        0.510004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05292612     iterations=     9 aa    -0.612675         2.85163        -1.08142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47152776     iterations=    16 aa    -0.790659       -0.444155       -0.289545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44871015     iterations=     8 aa     -1.14860        0.444028E-02     1.35183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00227365     iterations=    12 aa     -2.28325        -2.05589        0.804911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47152776     iterations=    18 aa     -1.00183        0.412949        -1.94654    
guidesymopt> BEST orientation guidesym value     -20.55767883     for aa     0.9338843918        0.1414944890        -1.024487477     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1081530     RMS=    0.6359073041E-02
guidesymcheck> mean and sd:         0.4749816135        0.2958524436 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.4260843630        1.4260843630       -2.9687413753
      51        1.5418601718        1.5418601718       -3.2716931162
guidesymcheck> suggest replacing atom       51 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2703 E=     -119.7495558678 steps=  117 RMS= 0.66926E-02                               t=      170.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2704 E=     -119.4661450676 steps=   96 RMS= 0.63048E-02                               t=      170.0
guidesymcheck> mean and sd:         0.4679035517        0.2667035839 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5097453321        1.5959823251       -3.4707841634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2705 E=    -118.679991236244     steps=   86 RMS= 0.67156E-02 Markov E=    -120.108153014265     t=      170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2706 E=    -119.749446186385     steps=   93 RMS= 0.56966E-02 Markov E=    -120.108153014265     t=      170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2707 E=    -120.167788227176     steps=   59 RMS= 0.70613E-02 Markov E=    -120.108153014265     t=      170.1
guidesymopt> initial guidesym value for identity orientation=    -20.08100515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64122287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56540871     iterations=    17 aa    -0.594220E-01   -0.992964        -1.54123    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69595135     iterations=    19 aa     0.510688        -1.12718         2.46124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50849402     iterations=    12 aa     -1.93101        -1.93426        -1.38438    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27581552     iterations=    16 aa      1.64741         1.27611        0.614620    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69595135     iterations=     8 aa    -0.274984       -0.935630         1.19181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41292389     iterations=    16 aa     0.411662        0.373807        0.543739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16851412     iterations=    10 aa    -0.661940       -0.511597E-01    0.962533    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69595135     iterations=    11 aa    -0.881561        0.977099        -2.66803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44691730     iterations=    19 aa     -1.64007        -1.14510        -1.34980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64122287     iterations=    20 aa     0.361494        0.851456        0.839920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33381071     iterations=     8 aa    -0.179644E-02     1.71425         1.83017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44691730     iterations=    13 aa     0.927195         1.13967        -1.15099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49497895     iterations=     9 aa    -0.385135         1.02045       -0.580644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14365757     iterations=     9 aa     -1.23326         2.57142       -0.398097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08974356     iterations=    15 aa     0.389552        -2.34123        0.106402E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17064501     iterations=    15 aa     -1.61508        0.456132         1.11537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41292389     iterations=    10 aa     -2.63600        0.190114       -0.376417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40728768     iterations=     8 aa     0.826056        -1.24927        -1.16095    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69595135     iterations=    10 aa     0.205347         2.38209        0.877228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64122287     iterations=    12 aa     -2.25577       -0.471307       -0.542326    
guidesymopt> BEST orientation guidesym value     -20.69595135     for aa    -0.2749838664       -0.9356298472         1.191805765     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1677882     RMS=    0.7061252994E-02
guidesymcheck> mean and sd:         0.4709944806        0.3108608146 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5379268523        1.5379268523       -3.7157848260
       8        1.5859089224        1.5859089224       -2.5501184907
guidesymcheck> suggest replacing atom        8 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2708 E=     -119.3842904166 steps=   92 RMS= 0.78565E-02                               t=      170.2
guidesymcheck> suggest replacing atom       37 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2709 E=     -118.9863994927 steps=   84 RMS= 0.59908E-02                               t=      170.3
guidesymcheck> mean and sd:         0.4759851391        0.3778653292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.7836001774        4.3215270297       -2.9849554876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2710 E=    -118.239155080750     steps=   86 RMS= 0.78804E-02 Markov E=    -120.167788227176     t=      170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2711 E=    -120.123762611462     steps=   65 RMS= 0.76660E-02 Markov E=    -120.167788227176     t=      170.4
guidesymopt> initial guidesym value for identity orientation=    -19.94532465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50185006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28442948     iterations=    10 aa     -1.60359         2.64342       -0.532975    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59206598     iterations=    14 aa    -0.772579       -0.745004        0.461264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46760981     iterations=    25 aa     0.818840       -0.518680        0.451565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37523998     iterations=    26 aa     0.431864        -1.57111        0.493469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41086311     iterations=     8 aa    -0.167314        0.962003        -1.10515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18288696     iterations=     6 aa    -0.475523        -1.83132         1.26254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37523998     iterations=    16 aa     -1.28054         1.14181         1.38667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41086311     iterations=    14 aa     0.782972        -2.11752       -0.453199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05847006     iterations=     9 aa    -0.117625E-01     2.22969       -0.288428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91890396     iterations=    10 aa      1.78116        0.498434         1.19803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94600929     iterations=     9 aa     -1.95595         1.37651         1.43531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12738647     iterations=     6 aa     0.721188         1.44085         2.57008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33178289     iterations=    10 aa     -1.99419         2.18856       -0.796428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17602929     iterations=     7 aa     0.101311        0.265233        -3.01001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17602929     iterations=    16 aa      2.87176       -0.703073        0.509741E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91890396     iterations=    11 aa    -0.112099         1.64839        -1.52343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94600929     iterations=    12 aa     -2.39855        0.932278         1.62736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50185006     iterations=    12 aa     0.702276        0.510882       -0.267583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08911433     iterations=    12 aa      2.49816        0.647827        0.515821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37523998     iterations=    12 aa     0.549511        -1.54619        0.605548    
guidesymopt> BEST orientation guidesym value     -20.59206598     for aa    -0.7725793376       -0.7450035419        0.4612635461     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1237626     RMS=    0.7666038095E-02
guidesymcheck> mean and sd:         0.4794817399        0.3641499952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8516947682        1.8516947682       -3.7578112197
guidesymcheck> mean and sd:         0.4863336002        0.4294045122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.9627501525        4.8144449206       -3.7578112197
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2712 E=    -120.020548844889     steps=   75 RMS= 0.70937E-02 Markov E=    -120.123762611462     t=      170.4
guidesymopt> initial guidesym value for identity orientation=    -20.32718680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73433507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34267772     iterations=     7 aa     0.822846         1.18680        -1.48717    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84130197     iterations=    13 aa    -0.228225        0.878865       -0.931769    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89298357     iterations=    14 aa     -3.16458         1.34246         1.58918    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18691275     iterations=     9 aa     -1.88428        0.517486        -1.45912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25846465     iterations=     8 aa      1.76422        -1.12338         2.34052    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36699260     iterations=    14 aa      1.45828       -0.533684       -0.466071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73433507     iterations=    10 aa      1.02957       -0.590323        -2.38704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29065736     iterations=    15 aa     -1.99956        0.787385       -0.573725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45609452     iterations=    16 aa     -2.09312        0.852359E-01     2.11372    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89298357     iterations=    11 aa      1.98368        0.631934       -0.230333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45609452     iterations=    18 aa     -1.63820       -0.941248        -1.67801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29946481     iterations=     7 aa    -0.877504       -0.416134         1.24176    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89298357     iterations=    14 aa     -1.11578        0.469020        -1.59683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66709237     iterations=     8 aa      1.33766        -1.55877        0.503465E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89231231     iterations=     9 aa     0.457351       -0.884665       -0.296644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73433507     iterations=    25 aa     -2.41770        0.562658        -1.01156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17524578     iterations=     9 aa    -0.202950        0.826247        0.199389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58201735     iterations=    16 aa     -2.20765         1.87300         1.13765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18691275     iterations=    16 aa     -1.79766       -0.159292       -0.974773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09952197     iterations=     9 aa     -1.70551         2.07078        0.378895    
guidesymopt> BEST orientation guidesym value     -20.89298357     for aa     -1.115784000        0.4690196734        -1.596834741     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0205488     RMS=    0.7093670470E-02
guidesymcheck> mean and sd:         0.4563342739        0.3909234771 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7263828880        1.7263828880       -3.1568800102
      37        1.8824661864        1.8824661864       -3.8471477777
guidesymcheck> suggest replacing atom       37 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2713 E=     -118.7647516396 steps=   41 RMS= 0.75324E-02                               t=      170.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2714 E=     -119.8264598616 steps=  116 RMS= 0.60148E-02                               t=      170.6
guidesymcheck> mean and sd:         0.4648611263        0.4629227764 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.1997885299        5.0822547163       -3.6758540998
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2715 E=    -119.147035945807     steps=  110 RMS= 0.63203E-02 Markov E=    -120.020548844889     t=      170.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2716 E=    -118.651999156756     steps=   74 RMS= 0.69278E-02 Markov E=    -120.020548844889     t=      170.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2717 E=    -119.360097416930     steps=   82 RMS= 0.70084E-02 Markov E=    -120.020548844889     t=      170.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2718 E=    -119.541751612467     steps=   95 RMS= 0.58447E-02 Markov E=    -120.020548844889     t=      170.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2719 E=    -119.050033024327     steps=  160 RMS= 0.73801E-02 Markov E=    -120.020548844889     t=      170.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2720 E=    -119.589905007220     steps=   71 RMS= 0.74615E-02 Markov E=    -120.020548844889     t=      170.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2721 E=    -120.391041890865     steps=  144 RMS= 0.70840E-02 Markov E=    -120.020548844889     t=      171.0
guidesymopt> initial guidesym value for identity orientation=    -20.42844662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58655133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46638632     iterations=    13 aa      1.45955       -0.370574       -0.253540    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83205436     iterations=    13 aa      2.32060        0.627294         1.20839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83205436     iterations=    10 aa      2.29656        0.122027         1.00680    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01469182     iterations=    19 aa      1.91682         1.03842       -0.193691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15802930     iterations=     9 aa     -2.24773        0.503865        0.777521    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15802930     iterations=    15 aa     0.735208       -0.620665        0.426028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58655133     iterations=    12 aa     0.587967E-01    0.168041         1.08911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63961404     iterations=     6 aa     0.350178        0.412321        0.284909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34037686     iterations=    12 aa      1.36006       -0.359894        0.548170E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62916259     iterations=    10 aa     -1.66494        0.237910E-02     2.17892    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15802930     iterations=     8 aa     0.533372         2.30023       -0.930231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30507812     iterations=    11 aa    -0.799166       -0.660448        -1.50548    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50994892     iterations=    18 aa      2.05054       -0.801113        -1.80372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58655133     iterations=    11 aa     -1.59742        -2.51527        0.787505E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50994892     iterations=    11 aa     0.297268        -1.50545         1.30554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45176861     iterations=     7 aa      1.22562        -1.16421       -0.221329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01469182     iterations=     9 aa      1.48278         1.59670        0.178090    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15802930     iterations=     9 aa     0.459971         2.30334       -0.900729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58655133     iterations=    16 aa     -1.08882        -2.78608        0.123921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33365735     iterations=    11 aa     -1.43827        -2.76136       -0.606128    
guidesymopt> BEST orientation guidesym value     -21.15802930     for aa     -2.247730388        0.5038652348        0.7775213476     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3910419     RMS=    0.7083992972E-02
guidesymcheck> mean and sd:         0.4233951339        0.3423101054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6354611658        1.6354611658       -3.5007560168
guidesymcheck> mean and sd:         0.4384570563        0.3819276749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8651069040        1.8934835066       -3.0921520205
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2722 E=    -120.391956759675     steps=   90 RMS= 0.44675E-02 Markov E=    -120.391041890865     t=      171.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2723 E=    -119.759197323890     steps=  137 RMS= 0.59785E-02 Markov E=    -120.391956759675     t=      171.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2724 E=    -120.390022810379     steps=   63 RMS= 0.77103E-02 Markov E=    -120.391956759675     t=      171.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2725 E=    -119.770948389727     steps=  100 RMS= 0.54102E-02 Markov E=    -120.390022810379     t=      171.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2726 E=    -120.379447837776     steps=   75 RMS= 0.70014E-02 Markov E=    -120.390022810379     t=      171.3
guidesymopt> initial guidesym value for identity orientation=    -20.36598268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49471872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93220634     iterations=     9 aa      1.14883         2.21633        -1.15983    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93220634     iterations=    12 aa     -1.54687         1.56066        0.141219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56083368     iterations=    10 aa     -2.29986        0.300138E-01   -0.772176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26464805     iterations=    18 aa    -0.632858        0.523392        -1.70823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55249777     iterations=    22 aa     -1.10331        -1.17754         2.79396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38351388     iterations=    14 aa    -0.142890        -1.82861       -0.143644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28401803     iterations=     9 aa    -0.334666         1.43011        -2.01917    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93220634     iterations=    20 aa    -0.933404         1.99717       -0.244656    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93220634     iterations=     7 aa     -1.85947         1.21194        0.377321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32274414     iterations=    10 aa    -0.707563       -0.794727       -0.672981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21336044     iterations=     8 aa     -1.09965        0.614748        0.797821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49471872     iterations=     7 aa      3.14047        0.908333        0.212638E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40080432     iterations=     6 aa     -1.49683        -1.92109        0.180382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49471872     iterations=    13 aa      3.24654        0.341726        0.575786E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49471872     iterations=    15 aa    -0.128209        -3.08082        0.180530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45656919     iterations=    19 aa     0.308944         2.23345        -1.34395    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93220634     iterations=     8 aa     -2.32092        0.285741        0.854431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36791109     iterations=    11 aa    -0.841850        -1.69309       -0.896424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56083368     iterations=     8 aa     0.320796E-01    -2.37031        0.955452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55249777     iterations=    11 aa      2.20543         1.20383         1.39718    
guidesymopt> BEST orientation guidesym value     -20.93220634     for aa      1.148829007         2.216329257        -1.159833208     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3794478     RMS=    0.7001378589E-02
guidesymcheck> mean and sd:         0.4190817059        0.3439188392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6302481194        1.6302481194       -3.4853830661
guidesymcheck> mean and sd:         0.4275363937        0.3856283668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7286568462        1.7813676055       -3.0747194653
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2727 E=    -120.255623042889     steps=  116 RMS= 0.55985E-02 Markov E=    -120.379447837776     t=      171.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2728 E=    -120.149382628490     steps=   75 RMS= 0.54248E-02 Markov E=    -120.379447837776     t=      171.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2729 E=    -120.379877418357     steps=   62 RMS= 0.73384E-02 Markov E=    -120.379447837776     t=      171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2730 E=    -120.560689358788     steps=  120 RMS= 0.54481E-02 Markov E=    -120.379877418357     t=      171.5
guidesymopt> initial guidesym value for identity orientation=    -20.47459010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50870635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06312297     iterations=     9 aa     0.772099         2.30145        -1.04628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67946069     iterations=    16 aa      2.26045       -0.393809        0.695785    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40548791     iterations=     8 aa     0.983419       -0.274057       -0.932077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60790727     iterations=     9 aa    -0.230065         2.31732         1.28755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50147576     iterations=    11 aa    -0.592867       -0.252631         2.48686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46841593     iterations=     7 aa    -0.802045         1.10299        0.802386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46841593     iterations=     8 aa      1.26631        0.936957        -1.79902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02648919     iterations=     7 aa      1.73845         1.31057        -2.02228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67946069     iterations=    11 aa     -1.04925       -0.907649         2.72777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40917154     iterations=     8 aa     -2.50698       -0.910441       -0.328328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67946069     iterations=    12 aa     0.909553        -2.03293       -0.375282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40548791     iterations=    10 aa     -1.23659         2.25730        -1.32573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78386376     iterations=    11 aa     0.158842         1.03908         1.43644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33308867     iterations=     9 aa     -1.03065        0.134273       -0.704460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78386376     iterations=    18 aa     -2.07837         1.50984        -1.26477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78386376     iterations=     9 aa      1.04628       -0.247760        -1.58861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28751704     iterations=     7 aa      1.21491       -0.378435       -0.869673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71166873     iterations=    12 aa     -1.04133        0.354617        -2.00544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50870635     iterations=    13 aa      2.15520        -2.29745       -0.124001    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06312297     iterations=    12 aa    -0.959565         1.98649       -0.253161    
guidesymopt> BEST orientation guidesym value     -21.06312297     for aa     0.7720990948         2.301448539        -1.046276834     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5606894     RMS=    0.5448051237E-02
guidesymcheck> mean and sd:         0.4458131018        0.3905453332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8808956604        1.8808956604       -3.7921462903
guidesymcheck> mean and sd:         0.4486426789        0.4306483076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.5290885864        3.4256815538       -3.6569339501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2731 E=    -119.660928182197     steps=   97 RMS= 0.65735E-02 Markov E=    -120.560689358788     t=      171.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2732 E=    -120.560496176121     steps=   79 RMS= 0.68088E-02 Markov E=    -120.560689358788     t=      171.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2733 E=    -120.471648796298     steps=   62 RMS= 0.56586E-02 Markov E=    -120.560496176121     t=      171.7
guidesymopt> initial guidesym value for identity orientation=    -20.50528127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55204062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55204062     iterations=    12 aa     0.102438         3.10430        0.948508E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37968511     iterations=    10 aa      1.73538       -0.517113        0.384260    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85920150     iterations=    13 aa     0.314986        -2.43279         1.12102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25562089     iterations=    10 aa      1.99234         2.06896       -0.621695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30499856     iterations=    12 aa     -1.06047        -1.21745        -1.02551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54250512     iterations=    12 aa      1.15524        -1.49626        0.699678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65986631     iterations=    19 aa     -1.10505        0.897635        -2.14386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24458556     iterations=    11 aa     0.244083       -0.337518       -0.352619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59047765     iterations=    15 aa     0.603699        0.569438       -0.821656    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85920150     iterations=    12 aa     0.421286        0.905953        0.935657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77320504     iterations=    23 aa    -0.533373       -0.723815        0.359157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65986631     iterations=     7 aa      1.99870        -1.14049        -1.26514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75991034     iterations=    10 aa     0.583685         1.13465        -2.22405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11313400     iterations=     6 aa     0.562307        -1.40670       -0.280186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58227431     iterations=    13 aa    -0.519595E-01    0.241439         2.56356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37262404     iterations=     8 aa     0.704005         2.45918         1.58386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48874602     iterations=     9 aa     -2.17968        0.155644       -0.368435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62493062     iterations=     6 aa     -2.07931        0.762625        0.671763E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37968511     iterations=     9 aa     -1.07631        -2.11506        -1.88696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55204062     iterations=    10 aa     -2.56834         1.86068        0.991137E-01
guidesymopt> BEST orientation guidesym value     -20.85920150     for aa     0.3149859023        -2.432794661         1.121023172     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4716488     RMS=    0.5658580689E-02
guidesymcheck> mean and sd:         0.4529945244        0.2747758440 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2885994129        1.2885994129       -3.3324286079
guidesymcheck> mean and sd:         0.4704870705        0.3048483855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4162729271        2.1786966744       -3.8707628993
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2734 E=    -119.386865314751     steps=  123 RMS= 0.62385E-02 Markov E=    -120.471648796298     t=      171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2735 E=    -120.359728910439     steps=   72 RMS= 0.79357E-02 Markov E=    -120.471648796298     t=      171.8
guidesymopt> initial guidesym value for identity orientation=    -20.48522955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57061647    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69067927     iterations=    16 aa     0.365175         2.30894        0.673910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27711427     iterations=    10 aa    -0.763505        -1.11212         1.95256    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88322064     iterations=    12 aa    -0.660951E-01     1.13858         1.81106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43500150     iterations=    13 aa      1.81205        0.399210E-01    -2.14280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46820907     iterations=    11 aa     0.668452        0.516528        -1.04320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43500150     iterations=     6 aa      1.58157        -1.29838         1.48988    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88322064     iterations=    11 aa     -1.85863         1.91486        -1.39765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57061647     iterations=     9 aa    -0.775727E-01   -0.996625E-01    0.525602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25404498     iterations=    10 aa    -0.462273         1.58074        0.541251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69067927     iterations=     8 aa     0.500703        -1.04431         2.28221    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11484051     iterations=    30 aa    -0.194699E-01    -1.00724        -1.28144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70983385     iterations=    10 aa      2.40106        0.475115         1.06147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88322064     iterations=     8 aa     -1.20340        -1.83935        0.408868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12764637     iterations=    10 aa     0.854513         2.74202       -0.565599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43500150     iterations=     9 aa     -2.33246        0.276680        -1.93385    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11484051     iterations=     9 aa     0.977980         2.28038        -1.10263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70983385     iterations=    12 aa     -1.08440       -0.769039         2.60076    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11484051     iterations=    13 aa      1.07071        0.355881E-01     1.70295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45138186     iterations=     7 aa     0.465189         1.30863        -1.61943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69067927     iterations=    22 aa    -0.582584       -0.683298        0.174287    
guidesymopt> BEST orientation guidesym value     -21.11484051     for aa     0.9779803669         2.280378869        -1.102625984     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3597289     RMS=    0.7935714951E-02
guidesymcheck> mean and sd:         0.4403007455        0.3958618579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0430477506        2.0430477506       -3.5377137260
guidesymcheck> mean and sd:         0.4422004050        0.4357652413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.6537447657        3.5981859579       -3.6553605563
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2736 E=    -120.934768159445     steps=   82 RMS= 0.65050E-02 Markov E=    -120.359728910439     t=      171.9
guidesymopt> initial guidesym value for identity orientation=    -20.13950738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06595352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22196850     iterations=     7 aa      1.38152        -1.41528         1.31027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35179523     iterations=    11 aa     -1.02262        -1.71339         1.83455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18274716     iterations=     9 aa    -0.539117E-01   -0.164664E-02     1.46862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50637482     iterations=    16 aa     0.200921         1.07966        -1.98336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47887034     iterations=     8 aa     -2.45357         1.68846         1.41520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12876155     iterations=    12 aa     0.753866        -2.35360        0.187783E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22196850     iterations=     8 aa      1.80975        0.828656E-01    -2.15689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43394965     iterations=    16 aa     -2.11634         1.48209        -1.24515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15329717     iterations=    15 aa    -0.553843       -0.129121E-02     1.64523    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06595352     iterations=    16 aa     0.901950       -0.305007        0.992355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43394965     iterations=    10 aa      1.01299       -0.606690E-01    -1.31255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15503089     iterations=     8 aa    -0.503926         1.51783        0.706892E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23464416     iterations=    12 aa     -2.72191        0.386958E-01   -0.658491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26834148     iterations=    17 aa      1.82607        0.775592       -0.551420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20770969     iterations=    11 aa      2.07159        0.103723       -0.650914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52967737     iterations=     9 aa      1.87076        -1.09487        0.306981    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06595352     iterations=    10 aa     -1.84986        -2.34103         1.43265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22467698     iterations=    12 aa     -1.03588        0.699648         2.85502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47887034     iterations=    12 aa     0.121978        -1.01853         1.66640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43394965     iterations=    15 aa     -2.32284        0.222590       -0.802778    
guidesymopt> BEST orientation guidesym value     -21.06595352     for aa     0.9019504783       -0.3050065985        0.9923549702     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9347682     RMS=    0.6505025440E-02
guidesymcheck> mean and sd:         0.4619552839        0.5185241265 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.2992127831        2.2992127831       -3.8303062269
      22        3.0428974430        3.0428974430       -3.3487027337
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2737 E=     -120.1684336416 steps=   50 RMS= 0.46960E-02                               t=      172.0
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2738 E=     -120.9338268847 steps=   52 RMS= 0.67158E-02                               t=      172.0
guidesymcheck> mean and sd:         0.4392329336        0.4276907272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.1098058231        4.4090186062       -2.4344275853
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2739 E=    -121.053901927700     steps=   88 RMS= 0.51969E-02 Markov E=    -120.934768159445     t=      172.1
guidesymopt> initial guidesym value for identity orientation=    -20.22209248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52139511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05114173     iterations=     7 aa     0.459844        -1.43816        0.702859    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55772953     iterations=    15 aa     -1.82859        -1.26306       -0.588056E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32772258     iterations=    15 aa    -0.318642        0.626304         2.21237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25158432     iterations=    18 aa     0.864109        -1.26315        0.457247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46810179     iterations=    11 aa     -2.24894       -0.333278        0.561679    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08105132     iterations=     8 aa      2.25798         1.78223        -1.37806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07116749     iterations=     8 aa     -1.94068       -0.726418         1.76729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29154453     iterations=    12 aa    -0.127071        -3.29063       -0.825244E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08105132     iterations=    13 aa    -0.961435       -0.918393        -2.76905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55870523     iterations=    10 aa     0.581378        -2.26227       -0.708382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85127000     iterations=     8 aa    -0.374610       -0.526800         1.68234    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08105132     iterations=    11 aa     -2.06842        -1.98115         1.37311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51760013     iterations=     8 aa    -0.778417        0.659085        0.105536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26706739     iterations=    11 aa     0.584134        0.707414E-01     1.84262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42854510     iterations=     8 aa    -0.778079       -0.822219        0.366396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45381080     iterations=     8 aa     -1.24361         1.05133        -2.55782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20495840     iterations=    11 aa     0.727887E-01     1.40781        0.125741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55870523     iterations=    13 aa    -0.616680        0.672062       -0.335302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15491094     iterations=     7 aa      1.20483        -2.14488        0.191733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30095011     iterations=    11 aa      2.05268       -0.355659E-02    0.249771    
guidesymopt> BEST orientation guidesym value     -21.08105132     for aa    -0.9614349603       -0.9183932818        -2.769053081     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0539019     RMS=    0.5196895647E-02
guidesymcheck> mean and sd:         0.4433585663        0.4073899692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3482909101        2.3482909101       -3.8723313146
guidesymcheck> mean and sd:         0.4207832127        0.3570143092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6553127391        4.0036036492       -3.8723313146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2740 E=    -119.446478499070     steps=  105 RMS= 0.53285E-02 Markov E=    -121.053901927700     t=      172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2741 E=    -120.066823867694     steps=   81 RMS= 0.65148E-02 Markov E=    -121.053901927700     t=      172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2742 E=    -120.780986875790     steps=  105 RMS= 0.78547E-02 Markov E=    -121.053901927700     t=      172.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2743 E=    -120.242961933207     steps=   92 RMS= 0.59613E-02 Markov E=    -121.053901927700     t=      172.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2744 E=    -121.121993986852     steps=   64 RMS= 0.62595E-02 Markov E=    -121.053901927700     t=      172.4
guidesymopt> initial guidesym value for identity orientation=    -20.17281171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50341046    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51137599     iterations=    13 aa     0.543217        0.761418        0.519092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28405157     iterations=    10 aa     -1.02480        -1.54953         1.58988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34064747     iterations=     8 aa     0.471489         2.06902        0.895833E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16559837     iterations=     7 aa    -0.264272        0.639907        0.226759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48320241     iterations=    18 aa     -1.10372        -2.26805        -1.32078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22158807     iterations=    10 aa     0.345378         1.17840         1.94115    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02174717     iterations=    11 aa    -0.831721        -1.01602        -2.59234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48320241     iterations=     6 aa    -0.136784         1.07261        -1.23946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26147051     iterations=    10 aa      1.11588         2.62937       -0.649207    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02174717     iterations=    13 aa      2.46922         1.62086        -1.46117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51137599     iterations=     9 aa      2.03519        -2.06661         1.43586    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02174717     iterations=    11 aa    -0.587621         2.18763       -0.535725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51137599     iterations=    18 aa    -0.241582E-01     1.05889         1.69572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28405157     iterations=     6 aa     0.876069        -1.54009        -1.49976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27239675     iterations=    13 aa    -0.685890        -1.24205         2.21143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34064747     iterations=    10 aa      1.15396       -0.707779         2.34223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17107799     iterations=     9 aa     -1.02099        -1.46341       -0.679415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25493885     iterations=    13 aa     0.121924        -1.91399        -1.95559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16136760     iterations=     9 aa     0.946261        -2.24656        0.770521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39686994     iterations=    12 aa     0.882008        0.638881         1.82008    
guidesymopt> BEST orientation guidesym value     -21.02174717     for aa      2.469217971         1.620857751        -1.461170200     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1219940     RMS=    0.6259542722E-02
guidesymcheck> mean and sd:         0.4424286842        0.3282933830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5603380581        1.5603380581       -3.9157493176
guidesymcheck> mean and sd:         0.4599977358        0.3812928444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.2063693438        3.7667074019       -3.9157493176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2745 E=    -119.520468324006     steps=  140 RMS= 0.58920E-02 Markov E=    -121.121993986852     t=      172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2746 E=    -120.069702380886     steps=   76 RMS= 0.70658E-02 Markov E=    -121.121993986852     t=      172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2747 E=    -120.972449860433     steps=   86 RMS= 0.63155E-02 Markov E=    -121.121993986852     t=      172.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2748 E=    -121.109720750716     steps=  108 RMS= 0.78152E-02 Markov E=    -121.121993986852     t=      172.6
guidesymopt> initial guidesym value for identity orientation=    -20.19819807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61417200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50315347     iterations=    28 aa      2.56192        -1.68882         1.45149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21435721     iterations=    20 aa      2.21251       -0.215907         1.92299    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61417200     iterations=    17 aa      1.86195        -1.20096        0.796113E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48389235     iterations=    17 aa     -1.05367       -0.138725        -1.31199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50315347     iterations=    11 aa      2.06079        -2.03158         1.42184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50315347     iterations=    10 aa     0.671907        0.624353        0.923255E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61417200     iterations=    17 aa     0.726724         3.10226         1.45771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14983746     iterations=    11 aa      2.61866        0.922541       -0.117931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33453940     iterations=    20 aa      1.96045        0.582413       -0.761609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15504290     iterations=     8 aa    -0.385415E-01     1.31913       -0.184136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02854619     iterations=    13 aa     -1.63078         1.10182         1.59589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46546532     iterations=    12 aa     0.386713         2.05518         2.12119    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61417200     iterations=    17 aa     0.154239         1.10312        -1.94918    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99585275     iterations=    15 aa    -0.292210        -1.10295        -1.87836    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15176232     iterations=    17 aa      2.08263        0.799528        -2.08630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88721909     iterations=     9 aa     0.774756        -2.75631       -0.496731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33987786     iterations=    20 aa      1.09022       -0.202284       -0.759643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05540256     iterations=    15 aa    -0.621715        0.945300        -1.79336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99844449     iterations=    17 aa     0.171814        0.713376       -0.977730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21435721     iterations=    10 aa    -0.248464        -1.69452       -0.301065    
guidesymopt> BEST orientation guidesym value     -20.99585275     for aa    -0.2922102469        -1.102952668        -1.878361970     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1097208     RMS=    0.7815230696E-02
guidesymcheck> mean and sd:         0.4684714077        0.3843784061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.1980338175        2.1980338175       -3.7749610175
guidesymcheck> mean and sd:         0.4527575316        0.3343310487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5263695430        1.9457921663       -3.3674203864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2749 E=    -119.976034194656     steps=  105 RMS= 0.68680E-02 Markov E=    -121.109720750716     t=      172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2750 E=    -120.777475381848     steps=   67 RMS= 0.64962E-02 Markov E=    -121.109720750716     t=      172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2751 E=    -119.685497702788     steps=  138 RMS= 0.59286E-02 Markov E=    -121.109720750716     t=      172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2752 E=    -119.538594382580     steps=  103 RMS= 0.77313E-02 Markov E=    -121.109720750716     t=      172.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2753 E=    -121.105991870461     steps=   85 RMS= 0.36044E-02 Markov E=    -121.109720750716     t=      173.0
guidesymopt> initial guidesym value for identity orientation=    -20.30457042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70351623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57360998     iterations=     7 aa     0.281816E-01     2.18158        -2.14129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08830455     iterations=    14 aa    -0.663863       -0.889986         1.67900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36500634     iterations=    14 aa      1.17962        -1.17355         2.49218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57360998     iterations=    10 aa     0.678238        -1.72428        -1.69846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44940631     iterations=    12 aa     0.575334         1.16441         2.64876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24417499     iterations=     9 aa      1.32816         1.38047        -1.58102    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01404052     iterations=     7 aa     -1.72909         1.33939        0.165203    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01404052     iterations=     9 aa     0.492720         2.35217        -1.03279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53792418     iterations=     8 aa     0.736797        0.547706       -0.110005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57360998     iterations=    14 aa      1.20751         1.23255         1.34010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54173544     iterations=     8 aa     0.492924E-01   -0.480310       -0.248079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25407019     iterations=     8 aa    -0.507266        -1.65822       -0.536071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27392956     iterations=     7 aa    -0.769658E-01   -0.999215        0.323071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08830455     iterations=     9 aa     0.197173        -2.72081        -1.43406    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01404052     iterations=    10 aa    -0.366933         2.23558       -0.668516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70351623     iterations=    11 aa      2.02384         1.73397         1.27892    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01404052     iterations=    10 aa     -2.30982        0.119656        0.822669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38140829     iterations=    10 aa    -0.367514         2.30171         1.29444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08830455     iterations=     6 aa      1.14517        -2.17128        -1.14873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25860599     iterations=    10 aa    -0.364307E-01   -0.411220         1.79227    
guidesymopt> BEST orientation guidesym value     -21.01404052     for aa    -0.3669330178         2.235577732       -0.6685163170     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1059919     RMS=    0.3604381968E-02
guidesymcheck> mean and sd:         0.4589154033        0.3283983982 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758159388        0.3827501422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.2572292012        3.2476584304       -3.6678295665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2754 E=    -121.105782308106     steps=   69 RMS= 0.56158E-02 Markov E=    -121.105991870461     t=      173.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2755 E=    -121.105065110664     steps=   73 RMS= 0.70537E-02 Markov E=    -121.105782308106     t=      173.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2756 E=    -121.105338625464     steps=   58 RMS= 0.77241E-02 Markov E=    -121.105065110664     t=      173.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2757 E=    -119.300988752830     steps=  118 RMS= 0.70749E-02 Markov E=    -121.105338625464     t=      173.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2758 E=    -119.930264564646     steps=   86 RMS= 0.59609E-02 Markov E=    -121.105338625464     t=      173.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2759 E=    -118.934683207589     steps=   89 RMS= 0.77855E-02 Markov E=    -121.105338625464     t=      173.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2760 E=    -121.085469519088     steps=   78 RMS= 0.52562E-02 Markov E=    -121.105338625464     t=      173.3
guidesymopt> initial guidesym value for identity orientation=    -20.10622367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45221580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72678045     iterations=    10 aa     0.686119       -0.703913       -0.659110E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46458712     iterations=     8 aa     -1.08696         1.36231        -1.28736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12007720     iterations=    17 aa      1.89943        0.471209        -2.21271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45221580     iterations=    10 aa      2.87196         1.66807        0.539582E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56719219     iterations=    12 aa     0.484998         1.13798        -2.16255    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72678045     iterations=    14 aa    -0.619312         2.13406       -0.597128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56719219     iterations=    16 aa     0.406186        -2.21195       -0.692764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95766306     iterations=    24 aa      1.88665       -0.507645         2.15467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98222988     iterations=    11 aa      1.66509        0.352909         1.07468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40117004     iterations=    10 aa     -1.52817        -1.73129        0.125179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30638420     iterations=     8 aa      2.46809        -2.04821       -0.182568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28823479     iterations=    22 aa    -0.848680       -0.672107        0.299808E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69104563     iterations=    15 aa     0.424132         1.41054        0.314950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28823479     iterations=    23 aa     -1.09217         1.02983        -2.47015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88406916     iterations=    19 aa      2.51273       -0.919636       -0.626169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29959937     iterations=     8 aa      1.23999         1.66003        0.188709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21166192     iterations=     7 aa     0.546658        -2.57033         1.59638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29959937     iterations=    12 aa      2.22913       -0.141334       -0.990553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98169083     iterations=    14 aa      1.44586        -1.88903       -0.965428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12007720     iterations=    16 aa    -0.564114E-01     1.44071       -0.129800    
guidesymopt> BEST orientation guidesym value     -20.72678045     for aa     0.6861187344       -0.7039134721       -0.6591097752E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0854695     RMS=    0.5256155650E-02
guidesymcheck> mean and sd:         0.5112733721        0.4036656112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3425076013        2.3425076013       -3.7008388172
guidesymcheck> mean and sd:         0.4871088333        0.3440653913 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2761 E=    -120.741645982576     steps=   60 RMS= 0.58571E-02 Markov E=    -121.085469519088     t=      173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2762 E=    -120.828034927389     steps=   65 RMS= 0.79315E-02 Markov E=    -121.085469519088     t=      173.4
guidesymopt> initial guidesym value for identity orientation=    -20.19071315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35654905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11769169     iterations=    14 aa      1.13894       -0.336445        -1.24343    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03566415     iterations=     9 aa    -0.201726         1.70089        0.864284E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27574137     iterations=    20 aa     -1.28521        -1.23792        -1.05698    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44653587     iterations=    10 aa    -0.806087        0.574538        0.291389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11769169     iterations=     8 aa     -1.55132        -1.35844        0.383966    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06759678     iterations=    19 aa    -0.729234        -1.00874        -2.50265    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06759678     iterations=    10 aa     0.896394       -0.297875        0.924588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44653587     iterations=     9 aa    -0.318345        -2.33605        -1.01400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41450401     iterations=    16 aa     -2.26300        0.919557        -1.11230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87599551     iterations=    14 aa     0.379097        0.949359       -0.824118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36224568     iterations=     8 aa     0.629760E-01   -0.161144         1.35723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35654905     iterations=     7 aa     0.205593        0.838583        0.489706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34530966     iterations=     9 aa     0.812697        0.112153        -1.21853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44653587     iterations=    18 aa      1.71911        -1.30661        0.148252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99644881     iterations=     8 aa     -1.83539        -1.90683       -0.725521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01307875     iterations=    10 aa    -0.687989        0.885351        -1.49655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41450401     iterations=    15 aa      1.04467       -0.539965E-01    -1.32737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30614143     iterations=    17 aa      1.33846        -2.83417        -1.39833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44653587     iterations=    13 aa      1.86611         2.10359         1.50869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12095881     iterations=     7 aa    -0.781275        -2.71577        0.887311    
guidesymopt> BEST orientation guidesym value     -21.06759678     for aa    -0.7292340565        -1.008737989        -2.502645734     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8280349     RMS=    0.7931479379E-02
guidesymcheck> mean and sd:         0.4366908977        0.4053716835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.0425146178        2.0425146178       -3.9036627186
guidesymcheck> mean and sd:         0.4268080566        0.4287708781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.6012836603        4.6437982782       -3.9036627186
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2763 E=    -120.739938103133     steps=   66 RMS= 0.69900E-02 Markov E=    -120.828034927389     t=      173.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2764 E=    -120.330223380775     steps=   92 RMS= 0.45639E-02 Markov E=    -120.828034927389     t=      173.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2765 E=    -120.828519518161     steps=  108 RMS= 0.66978E-02 Markov E=    -120.828034927389     t=      173.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2766 E=    -120.641391866420     steps=  120 RMS= 0.70439E-02 Markov E=    -120.828519518161     t=      173.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2767 E=    -119.328162743250     steps=  106 RMS= 0.78892E-02 Markov E=    -120.828519518161     t=      173.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2768 E=    -119.277504626287     steps=   65 RMS= 0.77657E-02 Markov E=    -120.828519518161     t=      173.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2769 E=    -121.030214376902     steps=   54 RMS= 0.73099E-02 Markov E=    -120.828519518161     t=      173.8
guidesymopt> initial guidesym value for identity orientation=    -20.72748461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82109520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57477927     iterations=    12 aa    -0.404428       -0.947066         1.56313    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91019699     iterations=     8 aa     0.452024        -2.31371        0.737551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82109520     iterations=    14 aa     0.115764        0.771580E-02    -1.26248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83688023     iterations=    11 aa    -0.298516         1.19241         1.85247    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39292398     iterations=    18 aa     0.468305         2.34938       -0.961109    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79377647     iterations=    12 aa     -1.06207         1.05271         1.18667    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39292398     iterations=     8 aa     -2.19187        0.623214        0.630963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57003748     iterations=     7 aa     0.431034         1.66808       -0.324602    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39292398     iterations=    12 aa     0.105894         2.33339       -0.817162    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39292398     iterations=     9 aa      1.07113        0.935765         2.80510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94679354     iterations=    10 aa      1.15260        -1.83895       -0.268057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94679354     iterations=    21 aa     0.455900         1.14034        -2.11348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94679354     iterations=    10 aa     0.414545         1.14014        -2.05901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84165358     iterations=    19 aa      1.28351        0.642094         1.82941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88870142     iterations=    14 aa    -0.299342       -0.869601        0.548186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44681689     iterations=    10 aa     0.165105       -0.625703        0.637053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43434737     iterations=    11 aa    -0.515260         1.54093       -0.750825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80209949     iterations=    10 aa      1.28461         1.68255        0.290077    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39292398     iterations=    13 aa     0.421840       -0.849148       -0.471732    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39292398     iterations=    11 aa     0.906715       -0.354443        0.890127    
guidesymopt> BEST orientation guidesym value     -21.39292398     for aa      1.071130573        0.9357646029         2.805100231     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0302144     RMS=    0.7309947740E-02
guidesymcheck> mean and sd:         0.4247442475        0.3863450700 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5987608610        1.5987608610       -3.7579313856
       7        1.8690115512        1.8690115512       -3.6299733564
guidesymcheck> suggest replacing atom        7 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2770 E=     -119.4619338282 steps=   72 RMS= 0.63044E-02                               t=      173.9
guidesymcheck> suggest replacing atom       22 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2771 E=     -119.9454263749 steps=   67 RMS= 0.79431E-02                               t=      173.9
guidesymcheck> mean and sd:         0.4069048801        0.3765658909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.2824847238        4.1514962750       -3.6424384469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2772 E=    -119.700396757965     steps=  102 RMS= 0.74910E-02 Markov E=    -121.030214376902     t=      174.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2773 E=    -121.029400560659     steps=   54 RMS= 0.76420E-02 Markov E=    -121.030214376902     t=      174.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2774 E=    -119.765395131375     steps=  143 RMS= 0.68868E-02 Markov E=    -121.029400560659     t=      174.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2775 E=    -121.121899542136     steps=   88 RMS= 0.59804E-02 Markov E=    -121.029400560659     t=      174.2
guidesymopt> initial guidesym value for identity orientation=    -20.69455913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30982363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73224744     iterations=    11 aa     0.818417        0.230402       -0.959042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81413993     iterations=     9 aa    -0.830289E-01    -1.02972         1.03697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35441684     iterations=     7 aa     0.993352E-01     1.58330        0.807255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62165661     iterations=     7 aa    -0.939514        -1.42381         1.31136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81538433     iterations=    12 aa    -0.820441         3.07258       -0.189535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41765370     iterations=     7 aa     -1.22488         1.02686       -0.741052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50476354     iterations=     7 aa      1.74410       -0.204428         1.22649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77286106     iterations=    11 aa     -1.93521        -1.08850       -0.964508E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30982363     iterations=    12 aa      1.27534         2.21635        -1.23886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04744113     iterations=    14 aa      2.23420        0.959969         1.17785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04744113     iterations=    11 aa    -0.645341        0.766389       -0.328811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81413993     iterations=    12 aa    -0.976037       -0.347092        -1.06453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57369548     iterations=    12 aa    -0.352989        -1.83753        0.269053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04744113     iterations=    16 aa    -0.820945        -2.36113        -1.27495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59960661     iterations=    18 aa      1.08546        -2.10460        -1.05024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50476354     iterations=    15 aa     0.544331        -1.53267       -0.469507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38420577     iterations=     7 aa    -0.109235        0.491187         1.81460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04744113     iterations=    11 aa     0.950707E-01    -2.30691       -0.934335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59960661     iterations=     6 aa    -0.244588         1.25052        -2.23244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57369548     iterations=     7 aa     0.809940        -1.84419         1.07288    
guidesymopt> BEST orientation guidesym value     -21.30982363     for aa     -2.239642504        0.4749220166        0.7077797978     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1218995     RMS=    0.5980413388E-02
guidesymcheck> mean and sd:         0.4154526047        0.3846704070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.2841817729        2.2841817729       -3.7248783491
guidesymcheck> mean and sd:         0.4191130871        0.3625475934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8234291829        4.1076109558       -3.7248783491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2776 E=    -120.682008747261     steps=  118 RMS= 0.54337E-02 Markov E=    -121.121899542136     t=      174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2777 E=    -120.237408150473     steps=   72 RMS= 0.75133E-02 Markov E=    -121.121899542136     t=      174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2778 E=    -120.284852758764     steps=   80 RMS= 0.67923E-02 Markov E=    -121.121899542136     t=      174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2779 E=    -120.846565347928     steps=  118 RMS= 0.59114E-02 Markov E=    -121.121899542136     t=      174.4
guidesymopt> initial guidesym value for identity orientation=    -20.44228197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68424452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73958238     iterations=    18 aa     0.911449        0.451546       -0.600422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63062522     iterations=    12 aa      1.37306       -0.859698         3.22855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68424452     iterations=     9 aa      1.15163       -0.584550        -2.68770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09949614     iterations=    13 aa      1.40193         2.19267        -1.25099    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09949614     iterations=    16 aa    -0.259766        -1.04533        -1.75940    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09949614     iterations=     7 aa     0.983151       -0.177837         1.24826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40693573     iterations=     7 aa     -1.02213         1.99734        -1.83538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86301787     iterations=    11 aa     -2.46980        -1.63209        -1.54409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68424452     iterations=    20 aa    -0.626256        0.918217         2.12596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51204407     iterations=    10 aa      1.08958         2.12202        0.868681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64774544     iterations=     8 aa      1.91708        -1.75115        -1.43908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60562212     iterations=     7 aa     -2.66033         1.51872       -0.232498    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09949614     iterations=    11 aa      1.07817        0.146059         1.81531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86301787     iterations=    18 aa     0.234736         1.12576        -1.81449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29036924     iterations=     7 aa    -0.704105        -1.96006         2.15311    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09949614     iterations=     8 aa     -1.71714         1.40538        0.187683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63062522     iterations=    24 aa     0.566707        -1.05810         2.39497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40693573     iterations=     6 aa     0.150751         1.71113         1.92206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64774544     iterations=    12 aa     -1.67883         2.16802         1.54385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41467700     iterations=    10 aa     -1.31454         1.09254        -1.32583    
guidesymopt> BEST orientation guidesym value     -21.09949614     for aa      1.401934571         2.192670105        -1.250992768     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8465653     RMS=    0.5911408147E-02
guidesymcheck> mean and sd:         0.4264723910        0.3841509927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3198036697        2.3198036697       -3.7642035254
guidesymcheck> mean and sd:         0.4350195231        0.3542158949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5026277050        3.8224313748       -3.7642035254
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2780 E=    -119.773128961019     steps=  102 RMS= 0.72956E-02 Markov E=    -120.846565347928     t=      174.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2781 E=    -119.831108040475     steps=   82 RMS= 0.65370E-02 Markov E=    -120.846565347928     t=      174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2782 E=    -120.092930167988     steps=  109 RMS= 0.70946E-02 Markov E=    -120.846565347928     t=      174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2783 E=    -120.647681839956     steps=  114 RMS= 0.66648E-02 Markov E=    -120.846565347928     t=      174.7
guidesymopt> initial guidesym value for identity orientation=    -20.71596874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98646724    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66647305     iterations=    14 aa      1.69125        0.515117        -1.82727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98646724     iterations=     9 aa    -0.822501        -1.98889        0.480082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67191543     iterations=     9 aa    -0.375101         1.57844       -0.603073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89563171     iterations=    13 aa      1.51152         2.59802         1.56647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75188757     iterations=    11 aa      2.47325        0.393988       -0.749478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89563171     iterations=    10 aa     -1.13847       -0.269790         1.85030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89563171     iterations=     6 aa     -1.14465       -0.362149         1.97885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62184827     iterations=    10 aa     -1.20005        0.878176        -2.61662    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98646724     iterations=    16 aa     -1.83258        -1.08053       -0.284585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28590602     iterations=     7 aa     0.705131        0.258346        -1.97626    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18301132     iterations=    14 aa     -2.10628        -1.87962         1.43129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89563171     iterations=    16 aa      2.30961        0.870264         1.21627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86071681     iterations=    23 aa      1.08082        0.545489         1.96238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32996006     iterations=     9 aa      1.82210        0.492276         1.29680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75188757     iterations=    21 aa    -0.991004        0.465581        -2.63028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35547476     iterations=    10 aa     -2.21424        0.549024       -0.233528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77858187     iterations=    12 aa     0.144276E-01    -2.31837        0.647979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98646724     iterations=    21 aa     -2.17201       -0.354153       -0.711744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39397064     iterations=     8 aa     -1.59306        0.777019         1.28922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89563171     iterations=    19 aa     -3.06667       -0.985666        -1.55043    
guidesymopt> BEST orientation guidesym value     -21.18301132     for aa     -2.106277668        -1.879621694         1.431292176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6476818     RMS=    0.6664803983E-02
guidesymcheck> mean and sd:         0.4478110740        0.3610565293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7368121337        1.7368121337       -3.6897900472
guidesymcheck> mean and sd:         0.4380203538        0.3369612150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2784 E=    -120.172378630854     steps=  122 RMS= 0.63625E-02 Markov E=    -120.647681839956     t=      174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2785 E=    -120.486313874425     steps=   88 RMS= 0.75080E-02 Markov E=    -120.647681839956     t=      174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2786 E=    -118.882963951964     steps=  103 RMS= 0.72444E-02 Markov E=    -120.647681839956     t=      174.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2787 E=    -118.698885131702     steps=  113 RMS= 0.75262E-02 Markov E=    -120.647681839956     t=      175.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2788 E=    -120.417743326185     steps=   85 RMS= 0.72160E-02 Markov E=    -120.647681839956     t=      175.0
guidesymopt> initial guidesym value for identity orientation=    -20.65056214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11128527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36243817     iterations=    12 aa     0.682743        0.306043        -1.80353    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36629715     iterations=     8 aa    -0.771129         1.47150        -2.20942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75845987     iterations=    11 aa     -1.86817        0.468455         2.22079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75845987     iterations=    16 aa    -0.336009        -1.69004       -0.124113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37182878     iterations=     7 aa     -1.84075        0.184603E-01   -0.390351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09003947     iterations=    10 aa      1.52957         2.11753        -1.30456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56873747     iterations=    22 aa     -1.86817       -0.370900         1.66514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54351433     iterations=     8 aa      1.65209         1.81044        0.951198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61245037     iterations=    14 aa     -1.08704       -0.767748         1.90549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47351522     iterations=    11 aa      1.59650        0.160750        -1.06362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87118858     iterations=    10 aa     -1.09520        -2.29381        -1.23963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86953099     iterations=    23 aa     0.288087       -0.937263         1.74978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31465515     iterations=     8 aa     0.568293       -0.712374        -1.75050    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11128527     iterations=    14 aa      1.18862        -2.24240         1.36560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87274283     iterations=     8 aa     0.311596         2.43358        -1.28460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47351522     iterations=    11 aa     -1.20633        -1.10405       -0.458986E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86953099     iterations=    11 aa      1.02801       -0.778446         2.85078    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11128527     iterations=    10 aa    -0.861768         1.15434         2.56406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04517047     iterations=     9 aa      2.07829        -1.11315        0.237478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86293983     iterations=     9 aa    -0.937589         1.97362       -0.590071    
guidesymopt> BEST orientation guidesym value     -21.11128527     for aa     -2.231042583       -0.1393374791       -0.7978176483     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4177433     RMS=    0.7215968637E-02
guidesymcheck> mean and sd:         0.4777164546        0.3423211701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5002446713        0.3797201951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6485230849        3.1330099230       -3.7875643153
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2789 E=    -119.405887507712     steps=   92 RMS= 0.63482E-02 Markov E=    -120.417743326185     t=      175.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2790 E=    -120.444644574706     steps=   74 RMS= 0.76461E-02 Markov E=    -120.417743326185     t=      175.1
guidesymopt> initial guidesym value for identity orientation=    -20.80845311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43649784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82485096     iterations=    14 aa     -1.47447       -0.610281         1.02103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04446832     iterations=     7 aa     0.291314         1.14364        -1.80307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04446832     iterations=    11 aa     -1.17101       -0.295333         1.92137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47772641     iterations=    13 aa     0.187124E-01    0.656252        0.441829    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43649784     iterations=    26 aa     -2.27532       -0.716899E-01   -0.800178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04446832     iterations=    12 aa    -0.667592        0.753604       -0.462128E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13526327     iterations=    15 aa     0.572262         2.32089       -0.979651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62184493     iterations=    10 aa     -1.47495        0.204343E-01   -0.328907E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97369394     iterations=     9 aa    -0.703431E-01    0.115971         2.81534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69917854     iterations=     9 aa    -0.596256       -0.238367         2.79111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71002893     iterations=    19 aa     -1.76022         1.44809         2.04281    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.43649784     iterations=    19 aa    -0.527958         1.15372         2.24982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96138033     iterations=     9 aa     -1.35304        -1.22069       -0.995014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03829180     iterations=    13 aa    -0.262823         2.41510        0.656562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56010556     iterations=    14 aa     0.708019        0.708135         1.09027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99923343     iterations=     9 aa     0.848489         2.05560        0.581252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04446832     iterations=    32 aa    -0.741531        0.682192        0.140437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96138033     iterations=    22 aa     -1.53353        0.873352         1.90558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02819250     iterations=    12 aa     0.817084        0.894476        -2.42653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71535589     iterations=    13 aa      1.48807       -0.409543        0.930630    
guidesymopt> BEST orientation guidesym value     -21.43649784     for aa     -2.275321757       -0.7168992441E-01   -0.8001777543     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4446446     RMS=    0.7646132265E-02
guidesymcheck> mean and sd:         0.4351162692        0.3709175915 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9647242165        1.9647242165       -3.6547456767
guidesymcheck> mean and sd:         0.4491139612        0.3791106884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2791 E=    -119.932043995510     steps=   89 RMS= 0.63353E-02 Markov E=    -120.444644574706     t=      175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2792 E=    -119.520556619263     steps=  107 RMS= 0.61299E-02 Markov E=    -120.444644574706     t=      175.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2793 E=    -119.307271406312     steps=  109 RMS= 0.61060E-02 Markov E=    -120.444644574706     t=      175.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2794 E=    -118.870882784329     steps=  178 RMS= 0.52991E-02 Markov E=    -120.444644574706     t=      175.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2795 E=    -119.519267708163     steps=   81 RMS= 0.52011E-02 Markov E=    -120.444644574706     t=      175.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2796 E=    -120.083792708860     steps=  170 RMS= 0.58693E-02 Markov E=    -120.444644574706     t=      175.6
guidesymopt> initial guidesym value for identity orientation=    -20.29944528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37283193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37283193     iterations=    11 aa     0.125161E-01    0.615619E-01     1.52820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23832324     iterations=    18 aa     -1.11108       -0.826088E-01    -1.03581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23117396     iterations=    10 aa    -0.231773E-01   -0.908387        -2.26543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18658893     iterations=    11 aa     0.560804         1.50183       -0.449561    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67481352     iterations=    13 aa     -2.27773         1.21793        -1.18400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49493165     iterations=    12 aa     0.786643E-01     2.26868       -0.845734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23117396     iterations=    17 aa     -1.07246         2.30050       -0.634523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97301146     iterations=     9 aa      1.09642       -0.558405       -0.291689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37283193     iterations=    10 aa     -1.93634        -2.40411        0.248476E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00157662     iterations=     7 aa    -0.495018        0.904150E-01     1.46017    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67481352     iterations=    13 aa     0.992831       -0.194062E-01    -1.38967    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97301146     iterations=    10 aa     -1.94431       -0.194509        0.539084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37283193     iterations=    10 aa    -0.388425E-01    0.734944E-01     2.90109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57605673     iterations=     9 aa     0.597874       -0.956833         2.26134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17262019     iterations=     8 aa     -1.60071         1.60614        -1.41110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42115886     iterations=    12 aa      2.24634        0.336672         1.11078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23832324     iterations=     6 aa      2.20615       -0.531715        -1.02782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57605673     iterations=    10 aa     -1.96378         1.94288         1.29143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10885752     iterations=    17 aa      1.17111        -1.19520        -1.13981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44612372     iterations=    15 aa    -0.741982        0.385521        0.461253    
guidesymopt> BEST orientation guidesym value     -20.67481352     for aa     -2.277733576         1.217934546        -1.184004435     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0837927     RMS=    0.5869313080E-02
guidesymcheck> mean and sd:         0.4657771279        0.3480699019 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.6642931733        1.6642931733       -3.6693051241
      37        1.8402688127        1.8402688127       -3.4126870813
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2797 E=     -118.8824025799 steps=   89 RMS= 0.73471E-02                               t=      175.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2798 E=     -119.3108959944 steps=   85 RMS= 0.52089E-02                               t=      175.7
guidesymcheck> mean and sd:         0.4728166354        0.3698664109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.9980218953        2.2463067730       -3.5597083637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2799 E=    -119.199614006555     steps=   82 RMS= 0.61887E-02 Markov E=    -120.083792708860     t=      175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2800 E=    -119.393808784821     steps=  164 RMS= 0.79681E-02 Markov E=    -120.083792708860     t=      175.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2801 E=    -118.715913901100     steps=   89 RMS= 0.71617E-02 Markov E=    -120.083792708860     t=      175.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2802 E=    -118.937924571705     steps=   84 RMS= 0.69856E-02 Markov E=    -120.083792708860     t=      176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2803 E=    -118.181712396058     steps=   85 RMS= 0.77494E-02 Markov E=    -120.083792708860     t=      176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2804 E=    -119.154405968942     steps=  117 RMS= 0.62366E-02 Markov E=    -120.083792708860     t=      176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2805 E=    -120.048561671460     steps=   69 RMS= 0.79314E-02 Markov E=    -120.083792708860     t=      176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2806 E=    -119.574316578964     steps=   86 RMS= 0.73407E-02 Markov E=    -120.083792708860     t=      176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2807 E=    -119.804981958176     steps=   85 RMS= 0.66002E-02 Markov E=    -120.083792708860     t=      176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2808 E=    -120.083405149285     steps=   77 RMS= 0.73412E-02 Markov E=    -120.083792708860     t=      176.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2809 E=    -119.873722999100     steps=   83 RMS= 0.73863E-02 Markov E=    -120.083405149285     t=      176.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2810 E=    -119.744534123168     steps=  102 RMS= 0.72407E-02 Markov E=    -120.083405149285     t=      176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2811 E=    -119.261613950226     steps=   76 RMS= 0.77539E-02 Markov E=    -120.083405149285     t=      176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2812 E=    -118.739099166252     steps=   97 RMS= 0.67152E-02 Markov E=    -120.083405149285     t=      176.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2813 E=    -120.049023933380     steps=   60 RMS= 0.72725E-02 Markov E=    -120.083405149285     t=      176.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2814 E=    -119.672612446631     steps=  122 RMS= 0.66161E-02 Markov E=    -120.083405149285     t=      176.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2815 E=    -119.754125505597     steps=   99 RMS= 0.78239E-02 Markov E=    -120.083405149285     t=      176.6
guidesymopt> initial guidesym value for identity orientation=    -20.02279104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62138698    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68440521     iterations=     7 aa     0.888086       -0.988813         2.62781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62138698     iterations=    17 aa      1.97552         1.92786         1.46798    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80764428     iterations=    13 aa    -0.893762        -2.11978        0.416057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09959244     iterations=    14 aa    -0.375788E-02    0.108881         2.37788    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80764428     iterations=    11 aa      1.00660       -0.253359        -1.89101    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80764428     iterations=     6 aa     0.576575E-01    0.953385         1.36808    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80764428     iterations=     8 aa      1.01176       -0.448766        -2.19679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44697348     iterations=    11 aa     -2.31387        0.584291        -1.35314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68440521     iterations=    12 aa    -0.499288       -0.791305        0.307468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13706196     iterations=    10 aa     0.199143         1.43409         1.38512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12909664     iterations=    14 aa     0.150028         3.06404       -0.353920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52206114     iterations=    13 aa     0.283702E-01    -1.00193        -1.31430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23249853     iterations=    11 aa     0.746513E-01    -1.34443         1.02905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05851740     iterations=    13 aa     0.131929        0.359294        0.646933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62138698     iterations=    21 aa      2.32609        0.781972         1.16662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95739770     iterations=     9 aa     -1.85979        0.207958         1.10925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15543560     iterations=     8 aa    -0.863356        0.637822        -1.65606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12909664     iterations=     8 aa     0.238797        0.691603E-01     1.11523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08274741     iterations=    13 aa    -0.521823E-01    0.694740        0.764922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62138698     iterations=    18 aa     0.651119         1.12138        -2.35888    
guidesymopt> BEST orientation guidesym value     -20.80764428     for aa      1.006602292       -0.2533586614        -1.891011614     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7541255     RMS=    0.7823917616E-02
guidesymcheck> mean and sd:         0.4458485131        0.3275233430 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5160301177        1.5160301177       -3.8493845247
guidesymcheck> mean and sd:         0.4593147899        0.3782670952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6462813424        2.8290921659       -3.2482673148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2816 E=    -119.319419135706     steps=  105 RMS= 0.78742E-02 Markov E=    -119.754125505597     t=      176.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2817 E=    -119.843014199777     steps=   80 RMS= 0.62267E-02 Markov E=    -119.754125505597     t=      176.8
guidesymopt> initial guidesym value for identity orientation=    -19.83802978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60450975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60450975     iterations=    15 aa    -0.488011        0.945960       -0.700829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03693957     iterations=     8 aa      1.35176        0.957260E-01   -0.860621    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73642886     iterations=     7 aa    -0.188358         1.01445         1.81964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12174358     iterations=     9 aa    -0.418960       -0.935515        -1.52343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11552162     iterations=     9 aa      1.57964        0.159503        0.268472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60450975     iterations=    10 aa    -0.748416        -2.31907        -1.28752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06556292     iterations=     8 aa     0.651065        -2.05415       -0.131480    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87214945     iterations=    15 aa      1.45544        -2.73327        -1.46104    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87214945     iterations=    14 aa      2.32355        0.225658       -0.760307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99875732     iterations=    10 aa    -0.676147         2.39654       -0.359872E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87214945     iterations=    19 aa    -0.956268       -0.202748        -1.11302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13401122     iterations=    11 aa     -1.31293         1.28796        -1.10783    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60450975     iterations=    15 aa     -1.12447        0.122854E-02     1.27533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60450975     iterations=     6 aa    -0.188123         1.10546        -1.25299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99875732     iterations=     7 aa    -0.575121E-01   -0.666896       -0.778149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53105977     iterations=    14 aa      1.72818         2.25673        -1.32644    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87214945     iterations=    15 aa      2.13783        0.758171       -0.510926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18301958     iterations=     8 aa     0.489601        -1.29499         2.70069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88943215     iterations=    12 aa     -2.49656        -1.04502        0.492705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73642886     iterations=    21 aa     -2.38846        0.904700        -1.09184    
guidesymopt> BEST orientation guidesym value     -20.87214945     for aa      2.323554534        0.2256579992       -0.7603070569     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8430142     RMS=    0.6226720614E-02
guidesymcheck> mean and sd:         0.4500356218        0.3554650786 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440788498        0.3927475977 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.7601513192        2.4618241103       -3.5057180325
      11        2.0484802219        2.2317638405       -3.2063616041
guidesymcheck> suggest replacing atom       11 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2818 E=     -119.3347544495 steps=   62 RMS= 0.65781E-02                               t=      176.9
guidesymcheck> suggest replacing atom       64 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2819 E=     -119.6468784644 steps=  159 RMS= 0.65474E-02                               t=      176.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2820 E=    -119.849662427344     steps=  137 RMS= 0.58264E-02 Markov E=    -119.843014199777     t=      177.0
guidesymopt> initial guidesym value for identity orientation=    -20.13179795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87175961    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01806611     iterations=    11 aa     -2.42085        0.725587        -1.12516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49364205     iterations=     8 aa      1.02767        -1.37347        -1.78489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85013626     iterations=     9 aa     -1.16836       -0.385488         1.83001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63388158     iterations=    18 aa     -1.36318       -0.326400        -1.72460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85013626     iterations=    17 aa     -1.10868       -0.882380         2.42197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47571242     iterations=    10 aa     0.538811        -1.20457       -0.601520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35622131     iterations=    17 aa     0.115438        0.975859       -0.747549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87175961     iterations=    16 aa    -0.762825       -0.554539       -0.274698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85013626     iterations=    10 aa     -1.15998       -0.213178         1.59192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63388158     iterations=     8 aa     -2.64245        0.581137         1.84152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63388158     iterations=    14 aa      2.19991        0.349161        -1.34667    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01806611     iterations=    15 aa     -2.37495         1.06787        -1.22020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72068490     iterations=    18 aa     -2.12743        0.821355        0.426774    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93785335     iterations=    13 aa      1.71237        -1.51200        0.214309    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01806611     iterations=    22 aa     0.880071        0.345851       -0.869002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63881346     iterations=     8 aa     -1.74510        -1.19580       -0.429875E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33551214     iterations=     7 aa     0.726942E-01   -0.794012       -0.640925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31201055     iterations=    17 aa     -2.07218        0.107255E-01    -2.19960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93785335     iterations=    18 aa     0.891147        -2.10754       -0.254795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06305177     iterations=    10 aa    -0.168602       -0.326734       -0.932382E-01
guidesymopt> BEST orientation guidesym value     -21.01806611     for aa     -2.374947116         1.067867176        -1.220199827     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8496624     RMS=    0.5826373413E-02
guidesymcheck> mean and sd:         0.4660351131        0.3770880994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8077638115        1.8077638115       -3.0566335691
guidesymcheck> mean and sd:         0.4901907306        0.3817224518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2821 E=    -119.309633472389     steps=  154 RMS= 0.57791E-02 Markov E=    -119.849662427344     t=      177.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2822 E=    -119.327055503509     steps=  128 RMS= 0.65642E-02 Markov E=    -119.849662427344     t=      177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2823 E=    -119.720134561109     steps=   75 RMS= 0.72293E-02 Markov E=    -119.849662427344     t=      177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2824 E=    -118.514381869596     steps=   83 RMS= 0.56118E-02 Markov E=    -119.849662427344     t=      177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2825 E=    -118.843288888863     steps=  113 RMS= 0.70723E-02 Markov E=    -119.849662427344     t=      177.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2826 E=    -119.718978299414     steps=   80 RMS= 0.55130E-02 Markov E=    -119.849662427344     t=      177.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2827 E=    -120.549754593920     steps=  139 RMS= 0.69780E-02 Markov E=    -119.849662427344     t=      177.5
guidesymopt> initial guidesym value for identity orientation=    -19.80458264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56819232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18133062     iterations=    12 aa    -0.251513         1.62463       -0.142370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12039271     iterations=     6 aa     -1.46830        0.806503       -0.737901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93581930     iterations=    10 aa     -1.74879        0.176988E-01    -2.20393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07812215     iterations=    13 aa     0.876943E-02     3.14699       -0.244880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72672223     iterations=     7 aa    -0.204482       -0.941371       -0.692221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93581930     iterations=    19 aa    -0.399097        -1.26016       -0.150222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76983911     iterations=    13 aa    -0.185310       -0.395770E-01     2.37944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98769584     iterations=     9 aa      2.09493        0.278588       -0.538053E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61157449     iterations=    15 aa     -1.48592        -2.19588        -1.38284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37424834     iterations=    12 aa     -1.50663         1.53627       -0.115299E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12039271     iterations=    11 aa      1.26624       -0.992939        -1.02046    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61157449     iterations=    12 aa     0.970988        -1.97182       -0.404748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45322344     iterations=    18 aa    -0.834876       -0.450341       -0.435624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10672414     iterations=    11 aa      2.22081       -0.983490        -1.67864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18133062     iterations=     9 aa    -0.687385        -1.44838        -1.09577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83944974     iterations=    14 aa     -2.89319        0.632016       -0.543141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56819232     iterations=    11 aa     0.832198        -2.32366         1.16804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07812215     iterations=    23 aa     0.128665        0.103779         1.16885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19604873     iterations=    13 aa      2.29882        -1.63152       -0.956809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56819232     iterations=    13 aa      1.55013        -2.14598         1.37309    
guidesymopt> BEST orientation guidesym value     -20.61157449     for aa     0.9709879189        -1.971822251       -0.4047479747     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5497546     RMS=    0.6977980833E-02
guidesymcheck> mean and sd:         0.4504073412        0.3088196147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.3770121671        1.3770121671       -3.5288831912
      17        1.4110494074        1.4110494074       -2.9999418326
guidesymcheck> suggest replacing atom       17 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2828 E=     -119.9255739543 steps=   99 RMS= 0.49899E-02                               t=      177.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2829 E=     -118.8591393572 steps=   66 RMS= 0.79072E-02                               t=      177.6
guidesymcheck> mean and sd:         0.4910408868        0.3708620336 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.6075247975        2.1018936862       -3.4161875165
      27        1.9549534232        2.4738805304       -3.2373987723
guidesymcheck> suggest replacing atom       27 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2830 E=     -120.0144252793 steps=   84 RMS= 0.69151E-02                               t=      177.7
guidesymcheck> suggest replacing atom       25 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2831 E=     -119.2932011120 steps=   84 RMS= 0.75739E-02                               t=      177.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2832 E=    -119.535937446702     steps=   87 RMS= 0.67527E-02 Markov E=    -120.549754593920     t=      177.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2833 E=    -120.514068721297     steps=   94 RMS= 0.74345E-02 Markov E=    -120.549754593920     t=      177.8
guidesymopt> initial guidesym value for identity orientation=    -19.86677421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61693927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49746405     iterations=    10 aa     0.836946        0.390659       -0.506903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91819813     iterations=    22 aa     0.276658       -0.161840         2.99432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20095259     iterations=     6 aa    -0.855531         1.48289        -1.60510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99380266     iterations=    10 aa    -0.523526         1.86294        -1.48664    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49746405     iterations=    15 aa     0.771431        0.493371       -0.261278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95299421     iterations=    10 aa     -1.95182        -1.92687       -0.124143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51781527     iterations=    17 aa      1.40248         1.61894        0.203872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97923299     iterations=    18 aa     0.689315E-01     1.70009        0.338947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51781527     iterations=    15 aa    -0.429159       -0.948025        0.843479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49746405     iterations=    12 aa      1.01661       -0.157205        -1.59177    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65173379     iterations=    10 aa     -1.05454        -2.30147        -1.27528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61693927     iterations=    13 aa     -1.09245       -0.514802         2.44139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30383780     iterations=    13 aa    -0.618569        0.739190        0.517391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19258355     iterations=    10 aa      2.37542        -1.31908       -0.805683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96539780     iterations=     9 aa     -1.03828       -0.587705        -1.26375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28423076     iterations=    11 aa    -0.618303        -1.23906        -2.13529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49746405     iterations=    18 aa    -0.483718         1.09219         2.32931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61693927     iterations=    10 aa    -0.390647        0.815840       -0.421193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28423076     iterations=    18 aa     -1.85460        0.932205        0.431453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61693927     iterations=     9 aa      1.31663        -1.81810       -0.495496E-01
guidesymopt> BEST orientation guidesym value     -20.65173379     for aa     -1.054537860        -2.301472739        -1.275276663     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5140687     RMS=    0.7434457362E-02
guidesymcheck> mean and sd:         0.4525753472        0.3393280977 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.5944702011        1.5944702011       -2.9575887823
      58        1.6641297010        1.6641297010       -3.6009010002
guidesymcheck> suggest replacing atom       58 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2834 E=     -119.4217889204 steps=  111 RMS= 0.76459E-02                               t=      177.9
guidesymcheck> suggest replacing atom       17 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2835 E=     -119.7003470063 steps=   64 RMS= 0.62396E-02                               t=      178.0
guidesymcheck> mean and sd:         0.4613941375        0.3489173150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9133798664        2.6591571554       -2.9368531335
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2836 E=    -118.912740364326     steps=   96 RMS= 0.73593E-02 Markov E=    -120.514068721297     t=      178.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2837 E=    -119.287018304717     steps=   68 RMS= 0.75617E-02 Markov E=    -120.514068721297     t=      178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2838 E=    -120.092334670866     steps=   92 RMS= 0.70910E-02 Markov E=    -120.514068721297     t=      178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2839 E=    -119.614775722684     steps=   89 RMS= 0.68897E-02 Markov E=    -120.514068721297     t=      178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2840 E=    -119.916898504835     steps=   96 RMS= 0.53733E-02 Markov E=    -120.514068721297     t=      178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2841 E=    -120.213023493852     steps=  116 RMS= 0.76759E-02 Markov E=    -120.514068721297     t=      178.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2842 E=    -119.886848358106     steps=   89 RMS= 0.67518E-02 Markov E=    -120.514068721297     t=      178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2843 E=    -120.514889758346     steps=   70 RMS= 0.69265E-02 Markov E=    -120.514068721297     t=      178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2844 E=    -119.336377473939     steps=  109 RMS= 0.79016E-02 Markov E=    -120.514889758346     t=      178.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2845 E=    -120.024294438058     steps=  102 RMS= 0.65181E-02 Markov E=    -120.514889758346     t=      178.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2846 E=    -119.658976344191     steps=  138 RMS= 0.57314E-02 Markov E=    -120.514889758346     t=      178.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2847 E=    -119.356304101693     steps=  148 RMS= 0.55947E-02 Markov E=    -120.514889758346     t=      178.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2848 E=    -119.408493643757     steps=   96 RMS= 0.62148E-02 Markov E=    -120.514889758346     t=      178.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2849 E=    -120.550984052794     steps=   94 RMS= 0.73031E-02 Markov E=    -120.514889758346     t=      178.8
guidesymopt> initial guidesym value for identity orientation=    -19.87707445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42546038    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58213720     iterations=    10 aa     -1.10103       -0.267015E-02    -1.22469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14231867     iterations=    12 aa     -1.35491       -0.815975        -1.30144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42546038     iterations=    20 aa     -2.02655         1.99985        -1.35547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42546038     iterations=    29 aa     -2.22237         1.58354        -1.28544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01973121     iterations=    17 aa     0.168925       -0.227584         2.14185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58213720     iterations=     8 aa      1.60127         1.38449        0.407744E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97319298     iterations=     9 aa      1.01304        -2.65546        0.483807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03525104     iterations=    12 aa     0.142987       -0.165396         1.34503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42546038     iterations=    10 aa     -2.31064         1.32204        -1.22952    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75253872     iterations=    12 aa      1.67886         2.41989         1.54808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58213720     iterations=    17 aa    -0.918909         2.33418         1.34694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39727953     iterations=    16 aa      1.12390       -0.316159         1.02617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97319298     iterations=     8 aa     -2.43341        -1.30302       -0.301507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04518215     iterations=    12 aa    -0.331834        -3.43870        0.602678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04518215     iterations=    17 aa     -2.66049        0.582330        0.450419    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75253872     iterations=    11 aa     -1.42604        -2.17220        -1.35837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42546038     iterations=    17 aa    -0.231548E-01    -2.38121        0.777290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97447900     iterations=     8 aa    -0.968878E-01    -1.20559         2.41571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42602129     iterations=    22 aa     0.939102         1.26286         3.12222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20683532     iterations=    17 aa     -1.36169       -0.460372E-01    -1.59914    
guidesymopt> BEST orientation guidesym value     -20.75253872     for aa     -1.426040746        -2.172199760        -1.358367883     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5509841     RMS=    0.7303052767E-02
guidesymcheck> mean and sd:         0.4181182012        0.2874183252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5161698544        1.5161698544       -3.6512684228
guidesymcheck> mean and sd:         0.4343668900        0.3018940264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4047243685        2.5070908729       -3.1529289286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2850 E=    -120.423774630217     steps=   79 RMS= 0.66092E-02 Markov E=    -120.550984052794     t=      178.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2851 E=    -119.721542625875     steps=   76 RMS= 0.66504E-02 Markov E=    -120.550984052794     t=      178.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2852 E=    -119.318711891874     steps=   81 RMS= 0.70886E-02 Markov E=    -120.550984052794     t=      179.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2853 E=    -119.089966354678     steps=   85 RMS= 0.66027E-02 Markov E=    -120.550984052794     t=      179.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2854 E=    -120.428122929672     steps=   74 RMS= 0.63202E-02 Markov E=    -120.550984052794     t=      179.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.94394356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81489745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11518622     iterations=     9 aa      1.02328        0.779579       -0.655460    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81489745     iterations=    10 aa    -0.647865        0.804099       -0.170966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11518622     iterations=    15 aa    -0.654001         1.31147         1.69522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10620419     iterations=     8 aa      1.00322        0.918993        -1.20588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52824364     iterations=    19 aa     -1.95033        -1.15114       -0.302260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83069360     iterations=     9 aa     0.874073         2.06306       -0.594607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39287216     iterations=     8 aa     -1.01550         1.09499        -1.34219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70330792     iterations=    11 aa      1.78710        -2.06346        -1.50430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78048338     iterations=    16 aa     -2.11208        -1.81918        -1.34261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70330792     iterations=    12 aa     -1.06007       -0.999927E-01    -1.08111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05502019     iterations=    12 aa     0.631339         3.04638       -0.300936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25871733     iterations=     9 aa    -0.321506        -1.37595       -0.763295E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07684969     iterations=     9 aa     -1.00559        0.396869       -0.157990    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81489745     iterations=    20 aa      1.59907        -1.37982        0.103637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39287216     iterations=     9 aa     -1.25960        0.595191       -0.717974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16061470     iterations=     8 aa      2.11149        0.318527       -0.215580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25871733     iterations=    20 aa      1.71918        0.875068        -1.30586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78048338     iterations=     9 aa    -0.414719        -2.36285       -0.853926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10620419     iterations=     6 aa     0.221136        -1.87893        0.330256    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81489745     iterations=    11 aa     0.913140        -1.93027       -0.392517    
guidesymopt> BEST orientation guidesym value     -20.81489745     for aa    -0.6478654364        0.8040992358       -0.1709659200     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4281229     RMS=    0.6320229160E-02
guidesymcheck> mean and sd:         0.4618534300        0.3682909170 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6152209934        1.6152209934       -3.1780983059
      27        1.6956968827        1.6956968827       -3.1450342385
guidesymcheck> suggest replacing atom       27 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2855 E=     -119.7442882694 steps=   63 RMS= 0.67980E-02                               t=      179.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2856 E=     -119.9382631691 steps=   61 RMS= 0.79709E-02                               t=      179.2
guidesymcheck> mean and sd:         0.4469565501        0.3286004626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5329410406        3.0658820813       -3.0203501728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2857 E=    -119.606833879629     steps=   62 RMS= 0.67769E-02 Markov E=    -120.428122929672     t=      179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2858 E=    -120.428085179077     steps=   63 RMS= 0.54211E-02 Markov E=    -120.428122929672     t=      179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2859 E=    -119.819651294430     steps=  219 RMS= 0.78077E-02 Markov E=    -120.428085179077     t=      179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2860 E=    -119.222173435180     steps=  104 RMS= 0.73862E-02 Markov E=    -120.428085179077     t=      179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2861 E=    -119.945986413808     steps=   63 RMS= 0.60212E-02 Markov E=    -120.428085179077     t=      179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2862 E=    -120.037345236376     steps=   78 RMS= 0.61735E-02 Markov E=    -120.428085179077     t=      179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2863 E=    -120.219092266353     steps=  106 RMS= 0.70292E-02 Markov E=    -120.428085179077     t=      179.6
guidesymopt> initial guidesym value for identity orientation=    -19.88418359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82989564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24935799     iterations=    13 aa     0.630041         1.60040       -0.287246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53806965     iterations=    14 aa      1.00426        0.604813E-01    -1.39971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03339646     iterations=     9 aa      1.46669        0.451561         1.25034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71587676     iterations=    11 aa      2.17763         1.45695         1.47670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41579506     iterations=     8 aa    -0.340771E-01   -0.990829        -1.40412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71587676     iterations=     9 aa      2.29637        0.132677         1.02740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02681376     iterations=     7 aa     -2.84687        0.388062        0.160875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53806965     iterations=    16 aa     -1.14949        -1.91518        0.232269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71587676     iterations=    12 aa      1.88824       -0.999867        0.426240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41579506     iterations=    10 aa     -1.70322         1.45729        0.150680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71587676     iterations=    11 aa      2.15842         1.51617         1.49088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41579506     iterations=    14 aa    -0.118029        -1.00605        -1.55435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95778740     iterations=    15 aa     0.820028       -0.247678        -2.91244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53806965     iterations=    16 aa     -1.85475         2.26261        -1.43330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00966687     iterations=     9 aa     -1.12269         1.12692        0.894743    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10379994     iterations=    17 aa     0.386779       -0.534197       -0.347925E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55309699     iterations=    11 aa     0.966209         1.76738        0.515983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95778740     iterations=    13 aa    -0.567643        0.472676         2.36628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53806965     iterations=    15 aa     -2.38346        0.461873E-01   -0.875357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01461733     iterations=     6 aa     -1.97047       -0.504052        -1.03679    
guidesymopt> BEST orientation guidesym value     -20.82989564     for aa     0.2794627404        -1.134690781         2.047820038     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2190923     RMS=    0.7029249558E-02
guidesymcheck> mean and sd:         0.4550603050        0.3118992002 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4448957205        0.2899294829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2864 E=    -119.235985561376     steps=  154 RMS= 0.64015E-02 Markov E=    -120.219092266353     t=      179.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2865 E=    -120.220039556603     steps=   79 RMS= 0.73084E-02 Markov E=    -120.219092266353     t=      179.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2866 E=    -120.237805519381     steps=   93 RMS= 0.78691E-02 Markov E=    -120.220039556603     t=      179.8
guidesymopt> initial guidesym value for identity orientation=    -19.99126798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75379952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58779850     iterations=    13 aa     0.644925       -0.902713       -0.426128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23900141     iterations=    10 aa     0.181130       -0.301371       -0.735565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51642445     iterations=     9 aa      2.25459       -0.406753E-01    -1.11291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08325551     iterations=    11 aa    -0.624722         2.02947        -1.23331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58779850     iterations=    27 aa     0.889659         2.24963        -1.40000    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85008439     iterations=    15 aa     0.614057        -1.11156         2.40782    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89587337     iterations=    12 aa      1.87867        -1.26997        0.224956    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98444354     iterations=    15 aa     -1.79496        -1.48869         2.32801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09897792     iterations=    13 aa      2.88908       -0.876998        0.869198    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89587337     iterations=    10 aa    -0.945596        -1.01841         2.93264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10234200     iterations=     7 aa     -1.57938       -0.116989       -0.146686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75379952     iterations=    21 aa     0.338967         1.01883        0.735239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68074914     iterations=    22 aa     -1.94587       -0.953722       -0.252521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58779850     iterations=    16 aa      1.14994       -0.147630         1.04446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58779850     iterations=    24 aa     0.333240         2.26096        -1.18220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75379952     iterations=    14 aa      1.07740        0.259943        -1.09513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09897792     iterations=    17 aa     0.140129        0.542987        0.831086E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39252676     iterations=     8 aa     -1.10762        -1.10340        -1.05076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98444354     iterations=     7 aa      1.74476       -0.180152         1.35063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39252676     iterations=    15 aa     0.566980        -1.41822        0.828679    
guidesymopt> BEST orientation guidesym value     -20.89587337     for aa      1.878673270        -1.269973249        0.2249564649     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2378055     RMS=    0.7869106377E-02
guidesymcheck> mean and sd:         0.4635688907        0.3934636858 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8862283688        1.8862283688       -3.3547881009
      37        1.9135137154        1.9135137154       -3.4776215872
guidesymcheck> suggest replacing atom       37 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2867 E=     -119.3703797329 steps=   75 RMS= 0.68756E-02                               t=      179.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2868 E=     -119.9831166506 steps=   53 RMS= 0.64192E-02                               t=      179.9
guidesymcheck> mean and sd:         0.4585253515        0.3853550212 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.7035555092        2.9526427004       -3.3614038075
      37        1.9384530298        3.8519667452       -3.6240211935
guidesymcheck> suggest replacing atom       37 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2869 E=     -119.4262025187 steps=  132 RMS= 0.78620E-02                               t=      180.0
guidesymcheck> suggest replacing atom        2 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2870 E=     -119.5449526366 steps=   52 RMS= 0.55047E-02                               t=      180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2871 E=    -119.927579547732     steps=   84 RMS= 0.58590E-02 Markov E=    -120.237805519381     t=      180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2872 E=    -120.237449822459     steps=  107 RMS= 0.68672E-02 Markov E=    -120.237805519381     t=      180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2873 E=    -120.103304018313     steps=   70 RMS= 0.64428E-02 Markov E=    -120.237449822459     t=      180.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2874 E=    -118.756738607198     steps=  139 RMS= 0.78568E-02 Markov E=    -120.237449822459     t=      180.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2875 E=    -119.971104443388     steps=   64 RMS= 0.52697E-02 Markov E=    -120.237449822459     t=      180.3
guidesymopt> initial guidesym value for identity orientation=    -20.19152578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21340082    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78180342     iterations=    17 aa    -0.998936       -0.651614         2.51091    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78180342     iterations=    24 aa     0.262747         1.00334        -1.91441    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78180342     iterations=    15 aa      2.43728        0.649869         1.02071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29905524     iterations=     8 aa     -1.81643       -0.952246        -1.90620    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86283286     iterations=    16 aa    -0.248360         1.03519         1.80475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34951547     iterations=    14 aa     0.352001         1.25419       -0.188650    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92596996     iterations=    17 aa      1.78750        -2.33797        -1.42769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04755306     iterations=    13 aa     -2.84538       -0.178147       -0.578253    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34951547     iterations=    13 aa      2.36937       -0.563116         1.84745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78180342     iterations=    15 aa    -0.337699        0.826344       -0.728715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56240120     iterations=    10 aa      1.94277         2.01560        -1.29174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33429937     iterations=    11 aa      2.29368       -0.398553        -2.08743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78180342     iterations=    12 aa      1.20574         2.96055         1.36708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21340082     iterations=    12 aa    -0.468271E-01    0.107383E-01    -1.48739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86283286     iterations=    11 aa     0.534669        0.740717        0.223285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56240120     iterations=     6 aa     -2.02597         1.09082        0.357723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78180342     iterations=    20 aa     0.724046E-01    0.976900        -1.58326    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86283286     iterations=    21 aa     0.612002        0.675450        0.170308E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86283286     iterations=    11 aa     0.110208E-01    -2.35771        0.787708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78180342     iterations=     9 aa     0.655470        -2.22935       -0.510870    
guidesymopt> BEST orientation guidesym value     -20.92596996     for aa      1.787504802        -2.337968572        -1.427693697     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9711044     RMS=    0.5269684212E-02
guidesymcheck> mean and sd:         0.4443035041        0.3044527948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4727520965        0.3961513156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.4269246795        3.1410420772       -3.3624621114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2876 E=    -118.654837528178     steps=  150 RMS= 0.50453E-02 Markov E=    -119.971104443388     t=      180.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2877 E=    -120.031965524211     steps=   61 RMS= 0.68948E-02 Markov E=    -119.971104443388     t=      180.4
guidesymopt> initial guidesym value for identity orientation=    -20.13871123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55742077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10686201     iterations=    14 aa      1.45008        -1.63552        0.877064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43820883     iterations=     8 aa     0.880786        -1.31061         1.17930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14183601     iterations=     8 aa    -0.427559        0.404444         2.77813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27485248     iterations=     9 aa      1.37548        0.536981        0.678686    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07568943     iterations=    12 aa     -1.01442        0.944697E-01    -1.68974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71483192     iterations=    27 aa     0.131136        -2.37881       -0.713397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43820883     iterations=    11 aa      1.57885        0.979304        -1.27734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31693374     iterations=     8 aa    -0.652800E-01     2.74799       -0.498975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43820883     iterations=    13 aa     0.470196         1.61642       -0.211502    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07568943     iterations=    16 aa    -0.198200       -0.910824        0.997700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71483192     iterations=    11 aa      2.10673       -0.940270        0.411373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32193292     iterations=     9 aa     0.198464E-01   -0.549850        -2.03319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36593399     iterations=    11 aa    -0.280379        -1.83152         2.23240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71483192     iterations=     8 aa    -0.855596        -2.39968        -1.05298    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07568943     iterations=    12 aa      2.34727        0.271196       -0.731087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34866597     iterations=     9 aa     0.909791E-01     1.46723         1.49836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02940959     iterations=    11 aa     -1.78435        -1.24019         2.29005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36593399     iterations=    12 aa     -1.33998        0.361093       -0.446620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10686201     iterations=     8 aa      1.50863        0.174591        -2.50983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36593399     iterations=    14 aa    -0.789574         1.41935        -1.73470    
guidesymopt> BEST orientation guidesym value     -21.07568943     for aa    -0.1982002515       -0.9108239572        0.9977000148     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0319655     RMS=    0.6894783810E-02
guidesymcheck> mean and sd:         0.4395366034        0.3534407748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6762153673        1.6762153673       -3.1143401245
guidesymcheck> mean and sd:         0.4253932003        0.3491136643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0318497204        3.3877678514       -3.2917010995
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2878 E=    -119.585162835924     steps=  103 RMS= 0.69790E-02 Markov E=    -120.031965524211     t=      180.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2879 E=    -118.926035286853     steps=   93 RMS= 0.76042E-02 Markov E=    -120.031965524211     t=      180.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2880 E=    -119.770021480518     steps=   86 RMS= 0.66459E-02 Markov E=    -120.031965524211     t=      180.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2881 E=    -119.620427306949     steps=  101 RMS= 0.75748E-02 Markov E=    -120.031965524211     t=      180.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2882 E=    -119.630334029490     steps=  152 RMS= 0.63488E-02 Markov E=    -120.031965524211     t=      180.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2883 E=    -119.237269341800     steps=  148 RMS= 0.78712E-02 Markov E=    -120.031965524211     t=      180.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2884 E=    -119.723429286536     steps=  112 RMS= 0.60087E-02 Markov E=    -120.031965524211     t=      180.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2885 E=    -120.032521303038     steps=   60 RMS= 0.60344E-02 Markov E=    -120.031965524211     t=      181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2886 E=    -119.669350054514     steps=   64 RMS= 0.77982E-02 Markov E=    -120.032521303038     t=      181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2887 E=    -119.355408300538     steps=  129 RMS= 0.62955E-02 Markov E=    -120.032521303038     t=      181.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2888 E=    -118.799696611736     steps=   64 RMS= 0.66098E-02 Markov E=    -120.032521303038     t=      181.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2889 E=    -119.260891943688     steps=   90 RMS= 0.69901E-02 Markov E=    -120.032521303038     t=      181.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2890 E=    -119.690924919767     steps=   96 RMS= 0.79116E-02 Markov E=    -120.032521303038     t=      181.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2891 E=    -119.634306338259     steps=   64 RMS= 0.75429E-02 Markov E=    -120.032521303038     t=      181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2892 E=    -119.524735623075     steps=  100 RMS= 0.73765E-02 Markov E=    -120.032521303038     t=      181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2893 E=    -119.270451831439     steps=   96 RMS= 0.45982E-02 Markov E=    -120.032521303038     t=      181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2894 E=    -120.032557891386     steps=   95 RMS= 0.70271E-02 Markov E=    -120.032521303038     t=      181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2895 E=    -118.556920249944     steps=  147 RMS= 0.78523E-02 Markov E=    -120.032557891386     t=      181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2896 E=    -118.964987996146     steps=   61 RMS= 0.45909E-02 Markov E=    -120.032557891386     t=      181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2897 E=    -119.230440069220     steps=  122 RMS= 0.68011E-02 Markov E=    -120.032557891386     t=      181.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2898 E=    -119.982759674814     steps=   90 RMS= 0.61148E-02 Markov E=    -120.032557891386     t=      181.7
guidesymopt> initial guidesym value for identity orientation=    -20.19323847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76196845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12442123     iterations=    21 aa    -0.119556        -1.16460         2.33815    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77096414     iterations=     9 aa    -0.998761       -0.127254         1.72314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61015665     iterations=     9 aa      1.07457        0.168049E-01     1.57779    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01846027     iterations=    12 aa      1.75346         1.38387       -0.148508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61015665     iterations=    29 aa     -2.25769        -1.41468         1.35938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26567177     iterations=     8 aa     -2.54823        -1.46017        0.117427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77096414     iterations=    23 aa     -1.02325       -0.415753         2.18911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76196845     iterations=    16 aa    -0.503238        -2.19606        0.834344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57022129     iterations=    10 aa      1.43696        0.594660        -1.74207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22833516     iterations=     8 aa      1.29957       -0.112491E-01    0.468886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30475402     iterations=     8 aa    -0.344287         2.66377       -0.418269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61015665     iterations=    18 aa      1.17578         2.24336        -1.22420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77096414     iterations=    14 aa     0.864921        0.950196        -2.73944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77096414     iterations=    14 aa     -1.02302       -0.388869         2.14884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61015665     iterations=    12 aa      1.10908        0.800146         2.63123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61015665     iterations=    14 aa      1.47930         2.14928        -1.30955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15060344     iterations=     9 aa     -2.09918         1.89186        0.160441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86560009     iterations=    10 aa      1.58265       -0.173256         1.63336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77096414     iterations=    14 aa     -3.29716       -0.640224        -1.31795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28715107     iterations=    10 aa     -1.37809        -1.31310       -0.397656    
guidesymopt> BEST orientation guidesym value     -21.01846027     for aa      1.753462291         1.383872694       -0.1485077371     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9827597     RMS=    0.6114756210E-02
guidesymcheck> mean and sd:         0.4587409065        0.4303053240 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.2629542467        2.2629542467       -3.3817935322
guidesymcheck> mean and sd:         0.4535465516        0.3835045017 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2899 E=    -119.568522500200     steps=   89 RMS= 0.63567E-02 Markov E=    -119.982759674814     t=      181.8
guidesymopt> initial guidesym value for identity orientation=    -20.28448249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57617812    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77555001     iterations=    17 aa     -1.74847        -1.19420       -0.168101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25745738     iterations=     7 aa      1.15738         1.33382         1.02846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71316925     iterations=    11 aa    -0.264304        -1.11019        -1.81870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33666326     iterations=     8 aa    -0.953861E-01    0.344396E-01     1.44525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33666326     iterations=    13 aa    -0.102860        0.221769E-01     1.71327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74871347     iterations=     7 aa     0.527252         2.50630       -0.892116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31052358     iterations=     8 aa     0.356216        -1.96617        0.966565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38122771     iterations=     6 aa      2.51930        0.143674        -1.26312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29862706     iterations=     9 aa    -0.360925        -1.46466       -0.113729    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08115143     iterations=     9 aa      1.12470         1.96130        0.290017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28618522     iterations=    12 aa      1.32480       -0.322326       -0.165573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38122771     iterations=     8 aa     0.727310       -0.878130         1.78042    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08115143     iterations=    21 aa    -0.997123        0.348166E-01    -1.50935    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08115143     iterations=    15 aa     0.114065         2.36635        0.770565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50785169     iterations=     8 aa     -1.93487        0.873166        -1.39835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26234155     iterations=    13 aa     -1.93807        0.989596       -0.149989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36445840     iterations=     8 aa     0.533642         1.21363       -0.470072    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08115143     iterations=    19 aa    -0.913082       -0.221873        -1.00728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74871347     iterations=    10 aa     -2.45861        -1.00379         1.02643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70839292     iterations=    13 aa      1.90599       -0.891665        0.499177    
guidesymopt> BEST orientation guidesym value     -21.08115143     for aa     0.1140646605         2.366345516        0.7705654747     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5685225     RMS=    0.6356671229E-02
guidesymcheck> mean and sd:         0.4268099468        0.3570336492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6134975709        1.6134975709       -3.1992539597
guidesymcheck> mean and sd:         0.4254649650        0.3315761544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2900 E=    -118.466475855157     steps=   91 RMS= 0.79540E-02 Markov E=    -119.568522500200     t=      181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2901 E=    -119.412321015026     steps=   93 RMS= 0.61371E-02 Markov E=    -119.568522500200     t=      181.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2902 E=    -118.450980954767     steps=   88 RMS= 0.71663E-02 Markov E=    -119.568522500200     t=      182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2903 E=    -119.493300720182     steps=   75 RMS= 0.77860E-02 Markov E=    -119.568522500200     t=      182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2904 E=    -118.857533844152     steps=  161 RMS= 0.73619E-02 Markov E=    -119.568522500200     t=      182.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2905 E=    -119.213056333051     steps=   94 RMS= 0.62996E-02 Markov E=    -119.568522500200     t=      182.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2906 E=    -118.828536323354     steps=   71 RMS= 0.77014E-02 Markov E=    -119.568522500200     t=      182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2907 E=    -119.573319153867     steps=  126 RMS= 0.62177E-02 Markov E=    -119.568522500200     t=      182.3
guidesymopt> initial guidesym value for identity orientation=    -20.17940155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72814467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09046590     iterations=     8 aa     0.689117E-01    0.510390         1.68428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59367254     iterations=     6 aa      1.22026        -1.03934        -2.52182    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24576765     iterations=    28 aa     -2.04435        0.317862E-02    -2.14196    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85063898     iterations=    19 aa     -1.01662        0.749882E-01     1.36426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53954240     iterations=    10 aa     -2.52096       -0.366149        0.903722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24576765     iterations=    13 aa      2.10205       -0.335511         2.24654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63357020     iterations=     8 aa     -1.79914         1.05310        0.390555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98756157     iterations=    15 aa    -0.238490        -1.84587        -1.46104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91961263     iterations=     7 aa     0.676524        -1.36463       -0.231065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59367254     iterations=    16 aa     -1.20005        -1.62342        0.203336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63357020     iterations=    13 aa     -2.26611       -0.237438         1.11257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91882966     iterations=    11 aa     0.845695        -1.37111        -1.04134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33985288     iterations=     7 aa    -0.645940        0.301422        0.466505E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50018563     iterations=     9 aa     0.358043E-01    -2.39353        0.813513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29380308     iterations=    14 aa      1.22614        -1.29469       -0.997086    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85063898     iterations=    11 aa    -0.640962        0.679609       -0.287592E-03
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09046590     iterations=    10 aa     -2.46789        -1.07330       -0.104002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22624600     iterations=     7 aa     -2.64743       -0.805929        0.424588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15181534     iterations=    11 aa      1.87710       -0.533252         1.70159    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85063898     iterations=     8 aa     -1.08572       -0.263222         1.92413    
guidesymopt> BEST orientation guidesym value     -20.85063898     for aa     -1.016622301        0.7498824540E-01     1.364259459     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5733192     RMS=    0.6217691022E-02
guidesymcheck> mean and sd:         0.4682936706        0.4174447116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2095446490        2.2095446490       -3.3971845214
guidesymcheck> mean and sd:         0.4486229339        0.3458184959 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2908 E=    -119.233809286097     steps=  105 RMS= 0.62503E-02 Markov E=    -119.573319153867     t=      182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2909 E=    -118.740580649355     steps=   90 RMS= 0.62912E-02 Markov E=    -119.573319153867     t=      182.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2910 E=    -119.485679371246     steps=   98 RMS= 0.77175E-02 Markov E=    -119.573319153867     t=      182.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.10207708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56668702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75295918     iterations=    11 aa    -0.845873        0.403686        0.666338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07862525     iterations=     9 aa      1.67447       -0.825013E-01    0.146972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36853809     iterations=    10 aa     -2.17362        0.439756        0.552959    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79094430     iterations=     8 aa     0.430919        0.997367         1.17808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09746730     iterations=     9 aa    -0.139571         1.56905        0.316474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36853809     iterations=     8 aa      1.08060        0.568135         2.11324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27091957     iterations=    14 aa    -0.110040         1.26897       -0.929884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10501148     iterations=     8 aa     -2.10731         1.56009        0.846323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75295918     iterations=    13 aa     0.920950        -2.05261       -0.375759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75295918     iterations=    11 aa      1.98357        -1.05268        0.345665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17431836     iterations=     8 aa     0.458115        -3.09658        0.203406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09746730     iterations=    12 aa     -1.12117        -1.22749       -0.971871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02876875     iterations=    13 aa     -1.51350        0.584637       -0.806907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41035461     iterations=    11 aa      1.26434        0.623016E-01     1.68656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09746730     iterations=     9 aa     -1.46183       -0.963041        -1.33853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08905165     iterations=    13 aa    -0.790072        0.520209        -1.54373    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36853809     iterations=    15 aa      1.95893         2.05229        -1.50572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75295918     iterations=    22 aa     0.918077        -2.05415       -0.377307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16981407     iterations=     9 aa    -0.167443        -1.21731        -2.84829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92682443     iterations=     8 aa    -0.376003        -2.84581       -0.386316    
guidesymopt> BEST orientation guidesym value     -20.79094430     for aa     0.4309185683        0.9973671956         1.178077735     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4856794     RMS=    0.7717472360E-02
guidesymcheck> mean and sd:         0.4878841419        0.4149575088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.0110895323        2.0110895323       -3.5912685244
guidesymcheck> mean and sd:         0.4707436648        0.4173618447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.3278901683        4.3389797006       -3.5912685244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2911 E=    -118.594665762851     steps=  124 RMS= 0.77510E-02 Markov E=    -119.485679371246     t=      182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2912 E=    -119.234850660700     steps=  109 RMS= 0.78731E-02 Markov E=    -119.485679371246     t=      182.6
guidesymopt> initial guidesym value for identity orientation=    -20.26397812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64102386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90979432     iterations=    11 aa     -2.18072        0.127734       -0.673395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35169601     iterations=    17 aa      2.04272       -0.352396        0.755382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41297073     iterations=    17 aa     -1.61023        -1.35905         1.45335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40153325     iterations=    13 aa     0.531718E-01    0.704435E-01    0.597735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31854470     iterations=     8 aa     -1.59099       -0.739785        0.643407    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90979432     iterations=     8 aa     0.737768        0.740330        0.494416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64102386     iterations=    12 aa     0.903585         2.30050        -1.11120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32369181     iterations=     9 aa      1.24864         1.14412       -0.993256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26591362     iterations=    10 aa     0.830778        0.788852       -0.883759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64102386     iterations=    14 aa     -1.97457         1.03919        0.422848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21431540     iterations=     9 aa     0.530466E-01    0.460599        -1.31600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64102386     iterations=    12 aa     -2.41307       -0.619954         1.14152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33757407     iterations=    14 aa      1.94471        0.461650        -1.55111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12916184     iterations=    15 aa     0.993587        -1.27859        0.763083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64102386     iterations=    10 aa     -1.28180         1.78826       -0.936625E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24465173     iterations=    10 aa     0.267590         2.97450       -0.226307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18855441     iterations=     7 aa    -0.847053        -1.54879        -1.80710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05375776     iterations=    14 aa     -1.08144         1.24904        -2.17537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11440588     iterations=     9 aa     0.933255E-01     2.41361        0.345640E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53359786     iterations=    13 aa      1.04607        -2.00475       -0.313889    
guidesymopt> BEST orientation guidesym value     -20.90979432     for aa     0.7377676298        0.7403300617        0.4944156280     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2348507     RMS=    0.7873050909E-02
guidesymcheck> mean and sd:         0.4334454268        0.2839888183 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4318482042        0.2935807479 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5744461087        2.4673581991       -3.2920378969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2913 E=    -119.224480080577     steps=   65 RMS= 0.67915E-02 Markov E=    -119.234850660700     t=      182.7
guidesymopt> initial guidesym value for identity orientation=    -20.32882416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06571598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29632754     iterations=     7 aa    -0.226241        0.314870        0.357835E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64554498     iterations=    14 aa      1.13625        0.640220         2.43684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61451948     iterations=    34 aa     0.794109        -2.13873       -0.451173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81609513     iterations=    16 aa    -0.706993       -0.554763       -0.110121    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06571598     iterations=    21 aa    -0.917300E-01     1.25274         1.92903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35439186     iterations=    11 aa      1.26988        -1.39071         1.28486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35439186     iterations=     9 aa     -1.92539        0.480148         2.24307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28860427     iterations=     9 aa     0.181244       -0.162541        0.176481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49146807     iterations=    15 aa     0.710431        -1.71789        -1.50599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21912977     iterations=     9 aa     -1.73591       -0.188699E-01    -2.58156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61451948     iterations=    14 aa     -1.00267       -0.835605         2.69322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64554498     iterations=     9 aa      1.47347         2.14510        -1.32143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45477032     iterations=    13 aa      1.04566         1.16314         1.50292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23139157     iterations=    12 aa    -0.335278       -0.713237       -0.701959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81609513     iterations=    10 aa    -0.476490       -0.776047        0.550705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45477032     iterations=    14 aa    -0.358618        -2.32429         1.94078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54426241     iterations=    10 aa     -1.78618       -0.576746        0.919304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59246786     iterations=    18 aa     0.593098         2.44242        -1.13092    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06571598     iterations=    10 aa    -0.859963         1.32262         2.74478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46815731     iterations=     9 aa     0.903814E-01   -0.428512E-01    -2.11431    
guidesymopt> BEST orientation guidesym value     -21.06571598     for aa    -0.8599629002         1.322616593         2.744780981     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2244801     RMS=    0.6791470736E-02
guidesymcheck> mean and sd:         0.4221897047        0.2848557089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.2836088981        1.2836088981       -2.9577743718
guidesymcheck> mean and sd:         0.4138451598        0.2731364277 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2914 E=    -118.678578899141     steps=  122 RMS= 0.68217E-02 Markov E=    -119.224480080577     t=      182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2915 E=    -118.469872344748     steps=   74 RMS= 0.78289E-02 Markov E=    -119.224480080577     t=      182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2916 E=    -119.065205212366     steps=   93 RMS= 0.70258E-02 Markov E=    -119.224480080577     t=      182.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2917 E=    -119.251396703959     steps=   99 RMS= 0.76970E-02 Markov E=    -119.224480080577     t=      183.0
guidesymopt> initial guidesym value for identity orientation=    -20.38621359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68553394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48464571     iterations=    11 aa     -3.03611        0.344901       -0.612258E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29280460     iterations=     8 aa     0.914068        0.480702       -0.211746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70028266     iterations=    16 aa     -1.21446       -0.557739         2.65503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37043008     iterations=    13 aa      1.43532         1.41916        0.927593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82937773     iterations=    16 aa    -0.956705       -0.526661       -0.769074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64124263     iterations=     9 aa     -1.49958       -0.967735E-01    0.398856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45712898     iterations=     7 aa     -1.09853       -0.708579        -2.38037    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29280460     iterations=    10 aa     0.598968        0.864890        0.662334    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29280460     iterations=     9 aa      1.11913       -0.318806        -1.58107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46964479     iterations=     6 aa     0.923336        0.284242        0.700761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65614104     iterations=    17 aa    -0.685816        0.456641        -1.74508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50548207     iterations=     9 aa    -0.530235         1.80853        0.430421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64124462     iterations=     9 aa    -0.210597       -0.945781        -1.73457    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29280460     iterations=    17 aa     0.706258        0.761389        0.404504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68553394     iterations=    20 aa     0.897447       -0.384065        0.648739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83082853     iterations=     7 aa     0.390055         2.35230        0.694297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65958554     iterations=     5 aa      1.19810        0.794652         1.12863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48464571     iterations=     6 aa     -3.03175        0.385426       -0.629710E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70028266     iterations=     8 aa     0.989964        0.822814        -2.53260    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29280460     iterations=    10 aa     -1.03506         1.25735         2.86445    
guidesymopt> BEST orientation guidesym value     -21.29280460     for aa     0.7062577767        0.7613890601        0.4045039639     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.2513967     RMS=    0.7696977734E-02
guidesymcheck> mean and sd:         0.3872094216        0.2597685733 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3862676736        0.2724818539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3595896513        1.8424953790       -3.5040345838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2918 E=    -119.360728790341     steps=   87 RMS= 0.68262E-02 Markov E=    -119.251396703959     t=      183.0
guidesymopt> initial guidesym value for identity orientation=    -20.48958132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55448671    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71311444     iterations=     8 aa     -1.46702         1.67897        0.651043E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26061841     iterations=     5 aa    -0.957177E-01    -2.41045        -1.41276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41071092     iterations=    11 aa     -1.28786       -0.802844        -1.33769    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37597032     iterations=    15 aa     -1.22565         1.19263         3.03934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47740603     iterations=     6 aa      1.87513         2.14474        0.836167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86206275     iterations=     9 aa     -1.68892        -1.27195         1.38976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37894678     iterations=    20 aa     -1.36159        -1.60958       -0.440298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43308456     iterations=     8 aa     -1.99089        0.773294E-01    -1.49392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34618244     iterations=    13 aa     -2.29680       -0.308352E-01     2.33133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50981876     iterations=    17 aa     0.716841        0.784948         1.62150    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37597032     iterations=    18 aa     -1.00783         1.23336         2.87689    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71646827     iterations=    14 aa    -0.698806E-01    -1.06055         2.33338    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37597032     iterations=    10 aa     0.918848        -1.12095        -2.61762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59793950     iterations=    10 aa     -2.14403        0.298502        0.962080    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37597032     iterations=     7 aa     -2.23625        0.492320       -0.921876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79545805     iterations=    13 aa      2.03996         1.43431         1.53145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86206275     iterations=     9 aa     -1.63134        0.863654       -0.116175    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.37597032     iterations=    12 aa    -0.493626        -2.20972        0.851239    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37597032     iterations=    12 aa     -1.84931        -1.06629       -0.920448E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72972072     iterations=     8 aa    -0.692764       -0.767371       -0.244191    
guidesymopt> BEST orientation guidesym value     -21.37597032     for aa     -1.225646235         1.192625224         3.039338723     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.3607288     RMS=    0.6826231856E-02
guidesymcheck> mean and sd:         0.3795011447        0.2487060604 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3740530308        0.2523083277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4563399736        1.6284339971       -3.4691609157
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2919 E=    -119.361887101218     steps=   70 RMS= 0.72465E-02 Markov E=    -119.360728790341     t=      183.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2920 E=    -119.294557582958     steps=   78 RMS= 0.73746E-02 Markov E=    -119.361887101218     t=      183.2
guidesymopt> initial guidesym value for identity orientation=    -20.55559899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61106368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42845824     iterations=     9 aa     0.168524         1.10997         1.47426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42210485     iterations=    13 aa      1.62056       -0.950947         1.67449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92668339     iterations=     8 aa     -1.36326       -0.786513         1.11671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44113062     iterations=    13 aa     -1.55878         1.36186        -1.86604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76107506     iterations=    10 aa      1.93867         1.92117        -1.31389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66999337     iterations=     7 aa     -1.05006         1.52260        0.189422E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81559032     iterations=    10 aa      1.59193         1.80583        0.574585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52553740     iterations=     9 aa     0.989970        -1.99500        0.938379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91230244     iterations=    11 aa    -0.491062         1.03428       -0.670040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27783780     iterations=     9 aa     0.656062        -1.57289        0.177629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51041247     iterations=     8 aa     0.535707         1.04052         2.08715    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42845824     iterations=     9 aa    -0.378304         1.25029         2.24509    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42845824     iterations=    15 aa     -2.23645        0.263898       -0.825470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76107506     iterations=     8 aa    -0.708827       -0.955262        -2.35461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83320358     iterations=    20 aa     0.508508        -1.12382         1.84031    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66999337     iterations=     8 aa      1.58305        0.629266         2.20310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41658794     iterations=     9 aa    -0.852690       -0.432685         1.82621    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42845824     iterations=    16 aa      1.97877        -2.09685         1.57838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91230244     iterations=    10 aa      1.53713        -1.31296        0.566817E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59526521     iterations=    11 aa     -1.04596         1.69539        -1.31547    
guidesymopt> BEST orientation guidesym value     -21.42845824     for aa      1.978769099        -2.096852849         1.578375144     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2945576     RMS=    0.7374593771E-02
guidesymcheck> mean and sd:         0.3681495575        0.2513251079 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5136705565        1.5136705565       -3.4613226958
guidesymcheck> mean and sd:         0.3722058830        0.2435083869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.1138276085        1.2810383607       -3.4049376100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2921 E=    -119.126160876374     steps=  154 RMS= 0.73111E-02 Markov E=    -119.294557582958     t=      183.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2922 E=    -119.292676037242     steps=   62 RMS= 0.71933E-02 Markov E=    -119.294557582958     t=      183.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2923 E=    -119.168228744323     steps=   76 RMS= 0.77641E-02 Markov E=    -119.292676037242     t=      183.4
guidesymopt> initial guidesym value for identity orientation=    -20.40802090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47371921    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77567367     iterations=     9 aa     -1.13929       -0.147515        -1.49363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65553149     iterations=    10 aa    -0.605727        0.894601        -2.42003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25994753     iterations=    11 aa     -1.30351         1.49619        0.982987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16913865     iterations=    13 aa    -0.921444        0.683121E-02    0.316668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41643325     iterations=     7 aa     0.506357        -1.59180        -1.94192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42853754     iterations=     9 aa      1.86900        0.799967        -1.09889    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91057454     iterations=    11 aa     -1.22157       -0.218199E-01     1.36896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65760932     iterations=    15 aa    -0.808574        0.362912        0.963521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22731889     iterations=    16 aa     0.150532         2.02872         1.31881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41162692     iterations=    13 aa     0.609236       -0.457970        -2.39201    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91057454     iterations=     9 aa    -0.772823        0.803184       -0.894050E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81503381     iterations=     8 aa    -0.238210         1.84775        -1.97296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77567367     iterations=    16 aa     0.139641         2.17553        0.645209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19726719     iterations=     8 aa     0.258905       -0.642102         1.08928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42230143     iterations=    13 aa      1.80764       -0.702107        0.912971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51660929     iterations=    15 aa      2.24363        -1.19348       -0.504883E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84251091     iterations=     7 aa    -0.298923        -1.68881        -2.30905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28969415     iterations=    10 aa     -1.11913        -2.27136         1.15577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70940956     iterations=    16 aa    -0.725009         2.17272       -0.386911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70940956     iterations=    11 aa     -2.21412        0.730313        0.586962    
guidesymopt> BEST orientation guidesym value     -20.91057454     for aa     -1.221569534       -0.2181990316E-01     1.368955822     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1682287     RMS=    0.7764137047E-02
guidesymcheck> mean and sd:         0.4757516495        0.4527635860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1278950075        2.1278950075       -3.3556348769
guidesymcheck> mean and sd:         0.4994544111        0.5373579255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        3.3041773934        4.2207517231       -3.4759582918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2924 E=    -117.911025890128     steps=   99 RMS= 0.54844E-02 Markov E=    -119.168228744323     t=      183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2925 E=    -119.363567680271     steps=  143 RMS= 0.69551E-02 Markov E=    -119.168228744323     t=      183.6
guidesymopt> initial guidesym value for identity orientation=    -20.38991348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72450138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50477321     iterations=    10 aa     0.683344         1.08783        -1.60932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50283903     iterations=    12 aa     -2.18275        0.785975        -1.57288    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03674982     iterations=    16 aa     0.809138        -1.38696        -2.95914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49764007     iterations=    12 aa     0.370113         2.33194         1.52800    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03674982     iterations=    13 aa     -1.20889        -1.81211        0.375964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72450138     iterations=    21 aa      2.01244        0.918957       -0.664216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45845669     iterations=    12 aa     -3.32644       -0.938953E-01   -0.130732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85592159     iterations=     8 aa     -1.45094         1.81587        0.147997E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75851149     iterations=    13 aa      1.23244        0.716515         1.53137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65870931     iterations=    12 aa     0.621968        0.520856        -2.79784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34637672     iterations=     9 aa    -0.155695         1.35891        -2.26330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75851149     iterations=    12 aa     0.851090       -0.991324       -0.836206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47681536     iterations=    12 aa    -0.133008       -0.970846         2.10981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45970372     iterations=    12 aa     -1.01775         2.37385        -1.55000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49271566     iterations=     6 aa     -1.67451       -0.337800         2.06727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49271566     iterations=     8 aa    -0.215150        -1.87728       -0.853394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41185407     iterations=    14 aa     -1.94665         1.32419         2.07285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45845669     iterations=    18 aa      2.54588        -1.46920       -0.475723E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74797094     iterations=    10 aa     -1.41464        0.380950       -0.141574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85592159     iterations=     8 aa     -1.73523         1.55689        0.180798    
guidesymopt> BEST orientation guidesym value     -21.03674982     for aa     -1.208887372        -1.812107427        0.3759640978     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3635677     RMS=    0.6955051316E-02
guidesymcheck> mean and sd:         0.4597116093        0.3390114639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4539313878        0.3415968482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6953029998        3.0168448659       -3.5068674030
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2926 E=    -119.274804014418     steps=   97 RMS= 0.63425E-02 Markov E=    -119.363567680271     t=      183.7
guidesymopt> initial guidesym value for identity orientation=    -20.43851081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77187833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43273999     iterations=    11 aa     -1.98354         2.19741       -0.248584    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08367425     iterations=     9 aa     -2.09606         1.48019        -1.30622    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08367425     iterations=    21 aa     -2.04004       -0.789777       -0.346763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31183220     iterations=     8 aa    -0.726771         1.74993        -1.94709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79698307     iterations=    15 aa      1.95551        0.522358       -0.351868    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08367425     iterations=    11 aa    -0.894605        -2.03161        0.546516    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08367425     iterations=    10 aa    -0.321346         1.17094         2.10502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43273999     iterations=    19 aa     0.234876        0.648100E-01    0.661030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80593941     iterations=    18 aa     -2.09616        -1.69628        -1.25602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56343333     iterations=    11 aa    -0.781218E-01    0.780325E-01     1.85152    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08367425     iterations=     8 aa     0.101659         1.07510         1.46626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79698307     iterations=    25 aa     -1.20639        0.177597        -1.20767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45007746     iterations=    11 aa      1.78644         1.12784        -2.44011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21654273     iterations=    11 aa    -0.917555        -2.46186        0.418127E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08367425     iterations=    16 aa     -2.22082         1.07165        -1.17810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56343333     iterations=    10 aa      2.39331        -1.95406        0.126049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74612116     iterations=     7 aa     -1.11361         1.08495       -0.938267    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08367425     iterations=    15 aa      1.08332       -0.375755        -1.82811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71257751     iterations=    10 aa     0.834089       -0.344296         1.15617    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08367425     iterations=    17 aa     0.462354        -2.40275         1.14877    
guidesymopt> BEST orientation guidesym value     -21.08367425     for aa    -0.3213460799         1.170938592         2.105020489     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.2748040     RMS=    0.6342497366E-02
guidesymcheck> mean and sd:         0.4740678373        0.4151622343 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3611168254        2.3611168254       -3.6381500864
guidesymcheck> mean and sd:         0.4581570446        0.3434826775 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2927 E=    -119.318828044934     steps=  125 RMS= 0.66518E-02 Markov E=    -119.274804014418     t=      183.8
guidesymopt> initial guidesym value for identity orientation=    -19.99749421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48216067    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68436569     iterations=    16 aa     -2.23948        -1.20716         1.32891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32173904     iterations=     7 aa    -0.418548         1.09166         1.64356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47374056     iterations=    11 aa    -0.755751       -0.430839       -0.744201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25587870     iterations=     8 aa     -1.80290       -0.258358        0.384992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51307839     iterations=    18 aa      2.33069         1.34053         1.14246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47374056     iterations=    11 aa     -1.58668         2.15128         1.16047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37058489     iterations=    14 aa    -0.881086        0.268189E-01   -0.828471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25587870     iterations=    13 aa     -1.47421        -1.32370         1.18619    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84861202     iterations=    10 aa    -0.579398E-01    -2.16375         1.05784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12792585     iterations=     9 aa     -1.97056        -1.91955       -0.764873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12911698     iterations=    14 aa     0.168324        0.201026         2.18834    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51307839     iterations=    20 aa     0.731490        0.941279        -2.68257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23617083     iterations=    15 aa      1.07667        -1.33579       -0.962459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12911698     iterations=    11 aa     0.515713        -3.16434        0.316885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68436569     iterations=     7 aa     0.179035        -1.04215        -1.11385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07943809     iterations=     9 aa     0.284423E-01     2.31983         1.81728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17925231     iterations=    10 aa      1.82996       -0.811951         1.79488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25587870     iterations=    10 aa      1.18110       -0.691827       -0.676909    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03859275     iterations=     6 aa      2.75556         1.18969       -0.693744E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37058489     iterations=     8 aa     0.805038         2.30112        0.813426    
guidesymopt> BEST orientation guidesym value     -20.84861202     for aa    -0.5793976188E-01    -2.163745950         1.057835260     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3188280     RMS=    0.6651752511E-02
guidesymcheck> mean and sd:         0.4549249868        0.3543705893 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4596277839        0.3847843810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8941361985        2.2882597603       -3.4969546110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2928 E=    -119.326977365533     steps=   60 RMS= 0.57418E-02 Markov E=    -119.318828044934     t=      183.8
guidesymopt> initial guidesym value for identity orientation=    -20.15106602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64107495    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60453161     iterations=    14 aa    -0.111622       -0.983655         1.26320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08007778     iterations=     7 aa     -1.46022       -0.475452        -1.86016    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64107495     iterations=    13 aa    -0.809720        0.361768         1.06576    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25443569     iterations=     9 aa      1.56079         2.46598       -0.491857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60453161     iterations=    14 aa     0.739777        -1.04515         2.55500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22024645     iterations=     8 aa     -2.15109        -2.12314        0.238157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30682678     iterations=     8 aa    -0.717327        -1.99823        0.240590    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31749828     iterations=     9 aa     -1.11828         2.88374        0.214511    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65558347     iterations=    12 aa    -0.395262         2.19919       -0.684151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31944723     iterations=    10 aa     -1.40127       -0.926020         1.32733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08263931     iterations=     7 aa    -0.351650        -1.41820       -0.509228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08007778     iterations=     9 aa      2.34875        0.127553        -1.70587    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93992565     iterations=    23 aa     0.451962         1.12795        0.898218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31944723     iterations=    21 aa      1.61229        0.540447        0.894508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60453161     iterations=    19 aa    -0.581329         2.40052         1.05044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31944723     iterations=    25 aa      1.24458         1.48207         1.66607    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60791495     iterations=    16 aa      2.02355         1.76732         1.43588    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65558347     iterations=    13 aa     0.398055E-01     2.29863       -0.888981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65558347     iterations=    12 aa      1.11440         2.26072        -1.28714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17217201     iterations=     9 aa     0.551376        0.427422         1.39361    
guidesymopt> BEST orientation guidesym value     -20.93992565     for aa     0.4519619764         1.127952103        0.8982175847     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3269774     RMS=    0.5741769000E-02
guidesymcheck> mean and sd:         0.4711377710        0.4371237010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.5892763901        2.5892763901       -3.3166494322
guidesymcheck> mean and sd:         0.4700342747        0.3699870947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2929 E=    -118.319840363771     steps=  110 RMS= 0.78455E-02 Markov E=    -119.326977365533     t=      183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2930 E=    -119.037625116589     steps=  106 RMS= 0.73260E-02 Markov E=    -119.326977365533     t=      184.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2931 E=    -118.273242925510     steps=  110 RMS= 0.79620E-02 Markov E=    -119.326977365533     t=      184.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2932 E=    -118.844783880807     steps=  101 RMS= 0.62133E-02 Markov E=    -119.326977365533     t=      184.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2933 E=    -119.326008027224     steps=   64 RMS= 0.79609E-02 Markov E=    -119.326977365533     t=      184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2934 E=    -118.955871406362     steps=   93 RMS= 0.74762E-02 Markov E=    -119.326008027224     t=      184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2935 E=    -119.582673731770     steps=  146 RMS= 0.48170E-02 Markov E=    -119.326008027224     t=      184.3
guidesymopt> initial guidesym value for identity orientation=    -20.50223886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96102407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71272680     iterations=     6 aa     -1.02915       -0.889690         1.04722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68878509     iterations=    14 aa     0.166924       -0.672404        0.129760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67243224     iterations=    11 aa    -0.595989         1.94361        0.450957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68878509     iterations=     9 aa      2.02936         1.73488       -0.830055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73380835     iterations=    12 aa    -0.427510E-01   -0.605013         1.40794    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11983385     iterations=    10 aa     -2.10067       -0.250940E-01   -0.837676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96325920     iterations=     7 aa    -0.699484        -2.14150        0.349465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71272680     iterations=     7 aa     -1.25082       -0.317719        0.258711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84532905     iterations=     7 aa    -0.225029         1.04697        -1.05861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10017700     iterations=    11 aa      2.21069         1.74288        -1.66548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67243224     iterations=     6 aa     -1.60918       -0.631497E-01    -2.50724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80722165     iterations=    11 aa     0.237985         1.79344         2.18480    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11983385     iterations=    12 aa     0.744786        0.878454        0.335492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73380835     iterations=     6 aa    -0.628079        0.501754        -2.79645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96325920     iterations=    10 aa     -1.02150        0.860786         2.71862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68111956     iterations=     7 aa     -1.42555       -0.372053         2.49519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80722165     iterations=     8 aa      1.34714       -0.299951       -0.476368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72093370     iterations=    11 aa     -2.65881        -1.94080        0.105083    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96102407     iterations=    26 aa      1.10900        -1.16664         2.68975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83262586     iterations=     7 aa      1.29519         1.36656         1.68368    
guidesymopt> BEST orientation guidesym value     -21.11983385     for aa     0.7447861927        0.8784541223        0.3354922053     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5826737     RMS=    0.4817001695E-02
guidesymcheck> mean and sd:         0.4723936778        0.4023707313 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.3599891702        2.3599891702       -3.6867509031
guidesymcheck> mean and sd:         0.4573318465        0.3564761747 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7605661197        4.1205552899       -3.6867509031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2936 E=    -120.187820855488     steps=  134 RMS= 0.72422E-02 Markov E=    -119.582673731770     t=      184.4
guidesymopt> initial guidesym value for identity orientation=    -20.12460063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63130652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29872435     iterations=     9 aa     0.489812         1.75133        0.142340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19211780     iterations=     6 aa    -0.719254        -2.34406         1.25904    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63130652     iterations=    13 aa     -3.04785        -1.10946        -1.35995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50954558     iterations=     9 aa    -0.579696         1.41501        0.937842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49005823     iterations=     7 aa     -1.14787         1.12771       -0.723200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08631204     iterations=     8 aa      2.26656        -1.00278         1.29978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34457838     iterations=    14 aa     -1.02292         2.79173       -0.405683    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63272537     iterations=    32 aa     0.671509        -1.26811         2.51542    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82461420     iterations=     6 aa      2.43720        0.141542       -0.544195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69240135     iterations=    15 aa     -1.25252        0.485297        -2.14383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21477402     iterations=    10 aa     -1.59966        -2.00376        0.758765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68358192     iterations=     9 aa      1.06868        0.953098         2.50359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70222660     iterations=    19 aa     0.932445        0.762519         2.66054    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87227697     iterations=    19 aa    -0.455095         1.05421         1.89921    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31293370     iterations=     9 aa    -0.307370         1.46692        -1.16070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82461420     iterations=     7 aa      1.02392         2.19463        0.467943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57824732     iterations=    13 aa      2.36106       -0.135358         1.20184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16565151     iterations=     5 aa    -0.500820       -0.546555        -1.64409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82461420     iterations=    29 aa      2.41697       -0.919627       -0.885487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50720456     iterations=    15 aa     -1.60355        0.853819       -0.839104    
guidesymopt> BEST orientation guidesym value     -20.87227697     for aa    -0.4550945234         1.054207950         1.899211632     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1878209     RMS=    0.7242243754E-02
guidesymcheck> mean and sd:         0.5153354030        0.4511262524 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9390982084        1.9390982084       -3.1114663880
      13        2.0507653278        2.0507653278       -3.7855846146
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2937 E=     -118.0591175260 steps=   69 RMS= 0.79521E-02                               t=      184.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2938 E=     -119.4724262219 steps=   52 RMS= 0.75012E-02                               t=      184.5
guidesymcheck> mean and sd:         0.4714920896        0.3629575398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5839871690        2.9081985932       -3.3208377177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2939 E=    -118.846768532073     steps=   78 RMS= 0.68218E-02 Markov E=    -120.187820855488     t=      184.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2940 E=    -118.468801518452     steps=   96 RMS= 0.74722E-02 Markov E=    -120.187820855488     t=      184.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2941 E=    -119.116104031705     steps=   95 RMS= 0.76473E-02 Markov E=    -120.187820855488     t=      184.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2942 E=    -120.170842647246     steps=   93 RMS= 0.75335E-02 Markov E=    -120.187820855488     t=      184.7
guidesymopt> initial guidesym value for identity orientation=    -20.19817255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34463264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90887902     iterations=    13 aa     0.980525        0.312256         2.03260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48266948     iterations=    17 aa    -0.680931         1.88276        -1.88535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51132459     iterations=    14 aa     -2.09878        -1.92553        0.332214    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90887902     iterations=    14 aa    -0.681727       -0.959396        -2.57944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85687017     iterations=     9 aa      2.24852       -0.416268        0.669143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44812406     iterations=     8 aa    -0.865690         1.91766        -1.30958    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05415577     iterations=    10 aa      2.08985        -1.76185         1.41505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22344878     iterations=     7 aa     -2.10381       -0.360535        0.183281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81040139     iterations=    20 aa     0.395585         2.25671        0.855022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85687017     iterations=     5 aa    -0.540318E-01     1.01995        -1.32708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44812406     iterations=     8 aa     0.858376        -1.09371        -1.27814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27050765     iterations=     9 aa      1.16230        -1.92579        0.725951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29247490     iterations=    11 aa     -2.16962       -0.329921       -0.115999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44812406     iterations=     7 aa    -0.814247        -2.20132         1.70872    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05415577     iterations=    11 aa     0.487620        0.825513        0.180415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51132459     iterations=    18 aa     -2.74523       -0.469035        0.632798E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45194837     iterations=     8 aa     -1.11807        0.835660       -0.932418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51148139     iterations=    11 aa     0.897379        -1.06494         1.14637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34463264     iterations=    11 aa     -1.92374        -1.62964        0.606465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44028828     iterations=     6 aa      1.59903       -0.883070E-01    0.383084    
guidesymopt> BEST orientation guidesym value     -21.05415577     for aa     0.4876202491        0.8255133694        0.1804148855     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1708426     RMS=    0.7533470910E-02
guidesymcheck> mean and sd:         0.4559822283        0.3560461889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9280379299        1.9280379299       -3.7675672848
guidesymcheck> mean and sd:         0.4452467063        0.3383644742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5329229556        2.7536975526       -3.7595206741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2943 E=    -120.085202691965     steps=  172 RMS= 0.51177E-02 Markov E=    -120.170842647246     t=      184.8
guidesymopt> initial guidesym value for identity orientation=    -20.29253850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61168678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30102001     iterations=     7 aa    -0.715270E-01    0.456115        0.925317E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31313164     iterations=     8 aa     0.288291       -0.345717E-01   -0.535062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41102239     iterations=    12 aa    -0.219992        -2.44904        0.313149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30102001     iterations=     8 aa    -0.158292        0.438135        0.467944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43510668     iterations=    11 aa      1.27346       -0.217158        0.155021E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22385470     iterations=     9 aa      1.64687        0.972943        -1.49733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43510668     iterations=     9 aa    -0.386059         2.18913        -1.57255    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80790678     iterations=    13 aa    -0.911353E-01   -0.825823        0.796508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61168678     iterations=    12 aa     -1.14226       -0.569822         2.24747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34710713     iterations=    11 aa     -1.72921        0.793363       -0.971447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61168678     iterations=    10 aa     -2.16063        -1.83012        -1.52319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72415139     iterations=    14 aa    -0.481151E-01     1.03172         1.18218    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90238382     iterations=    15 aa    -0.702511         2.06017       -0.765856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39055045     iterations=    12 aa      2.43265         2.03081        0.172754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61356627     iterations=     8 aa    -0.545458         2.44588         1.18196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72415139     iterations=     9 aa      1.28355        -2.12597         1.18606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39055045     iterations=     8 aa    -0.139739        0.877014E-02     2.19431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39055045     iterations=     7 aa      1.01269        -2.85397       -0.117921E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90238382     iterations=     9 aa     0.866348         1.37136         2.76227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30102001     iterations=     7 aa     0.330066        0.394701        -1.57844    
guidesymopt> BEST orientation guidesym value     -20.90238382     for aa    -0.7025112349         2.060172355       -0.7658555028     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0852027     RMS=    0.5117745027E-02
guidesymcheck> mean and sd:         0.4390248946        0.3399803870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6233455002        1.6233455002       -3.5035488179
guidesymcheck> mean and sd:         0.4420789122        0.3667100456 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.8106117316        2.3902282944       -3.3836937897
      54        1.8251950490        2.6878297840       -3.8651188848
guidesymcheck> suggest replacing atom       54 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2944 E=     -119.2106456595 steps=  161 RMS= 0.75234E-02                               t=      185.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       2945 E=     -119.0972659536 steps=   72 RMS= 0.58288E-02                               t=      185.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2946 E=    -118.620249422122     steps=   78 RMS= 0.74255E-02 Markov E=    -120.085202691965     t=      185.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2947 E=    -120.156764868092     steps=   91 RMS= 0.68683E-02 Markov E=    -120.085202691965     t=      185.1
guidesymopt> initial guidesym value for identity orientation=    -20.07734871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13303090    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45141006     iterations=    18 aa     -1.07916        -1.79991        0.438567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23220398     iterations=    12 aa      2.01927         1.25464        -1.77835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23220398     iterations=    16 aa     -2.29685       -0.987789         1.88971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36631694     iterations=     6 aa     -2.09667       -0.892620       -0.621122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30622272     iterations=    14 aa     0.467832        -1.04644         1.53148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96221283     iterations=     8 aa     0.310297        -1.92678         1.86481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23220398     iterations=    18 aa     -1.31197        -1.04869        -2.14641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23550554     iterations=    19 aa     -1.00507       -0.428932        0.216343    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94545316     iterations=    11 aa    -0.115899         2.29056        -1.05264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17052275     iterations=    11 aa     0.800305         1.39363        -1.64892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42321921     iterations=    13 aa     0.531742         1.32491        0.387823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10320864     iterations=    16 aa      2.99279       -0.594234        0.191870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14821417     iterations=    15 aa      1.25775         1.34472        -1.08867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29163531     iterations=    17 aa     -1.01695         1.21145        -1.92505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48342362     iterations=    15 aa    -0.560621        -2.33364        -1.12477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18024433     iterations=     8 aa     0.115928       -0.135802         1.16929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36631694     iterations=    18 aa    -0.609175        -2.14376        0.356711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27546436     iterations=    20 aa    -0.936130        -2.28005        0.969382E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48342362     iterations=    13 aa     -1.00708        -1.19442         2.86378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34913986     iterations=    15 aa      2.11052        0.755220         1.23480    
guidesymopt> BEST orientation guidesym value     -20.94545316     for aa    -0.1158986873         2.290556565        -1.052643032     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1567649     RMS=    0.6868297872E-02
guidesymcheck> mean and sd:         0.4433287619        0.3720559540 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7401731724        1.7401731724       -3.4437037370
guidesymcheck> mean and sd:         0.4545836076        0.3878875508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8616182826        3.2877223756       -3.8341255702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2948 E=    -120.158085646110     steps=   81 RMS= 0.71155E-02 Markov E=    -120.156764868092     t=      185.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2949 E=    -119.861526330012     steps=   86 RMS= 0.66412E-02 Markov E=    -120.158085646110     t=      185.2
guidesymopt> initial guidesym value for identity orientation=    -20.42013069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43490470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26221398     iterations=    11 aa     -1.14621       -0.493965        -2.39012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33505852     iterations=    14 aa    -0.633929         1.18050        0.438876    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55054314     iterations=    13 aa     0.909573        0.757023       -0.631922    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55600751     iterations=     5 aa    -0.903949        -1.36580       -0.656653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33862958     iterations=    10 aa    -0.562272       -0.667961        -1.94019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41455222     iterations=    10 aa     -1.21339        -2.15163       -0.205382E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77579806     iterations=    11 aa    -0.592559        0.839576       -0.279024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65255128     iterations=    14 aa     0.938821        -1.30295        -2.98484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35227522     iterations=     9 aa     -1.55052       -0.237659         2.08262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54352066     iterations=     7 aa     -1.03543         1.13640        -2.30135    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77579806     iterations=    12 aa      1.03084        -1.86799       -0.312280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26221398     iterations=    13 aa     0.283609         2.20482       -0.316031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46570883     iterations=    11 aa     0.362715        0.742290         1.55902    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77579806     iterations=     7 aa      1.11089         1.06777        -2.74209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48226501     iterations=    10 aa     -1.99870        -2.09894        0.875318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55852200     iterations=     7 aa    -0.896141        -1.42006        0.720442E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77579806     iterations=    18 aa     0.106412        -2.23607       -0.829660    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09543705     iterations=    19 aa     -2.23238       -0.857686E-01    0.756399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55852200     iterations=    10 aa    -0.802567        -1.47762        0.170476    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48861507     iterations=    11 aa     0.474403         1.56654         1.68203    
guidesymopt> BEST orientation guidesym value     -21.09543705     for aa     -2.232379270       -0.8576864817E-01    0.7563985763     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8615263     RMS=    0.6641246149E-02
guidesymcheck> mean and sd:         0.4286662123        0.3217978790 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373440079        0.3505085043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9401069289        2.6232498837       -3.7745770345
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2950 E=    -120.134054239487     steps=   70 RMS= 0.60300E-02 Markov E=    -119.861526330012     t=      185.3
guidesymopt> initial guidesym value for identity orientation=    -20.34666887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37613206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22311674     iterations=     8 aa    -0.881629        0.951516         1.13780    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63511609     iterations=    12 aa     -1.47834         2.40584         1.20142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49647194     iterations=    11 aa     -1.42840        -1.65570       -0.901371E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11276030     iterations=     9 aa     -1.36976        0.762776       -0.779299E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49647194     iterations=    12 aa     -1.89699        -1.15336       -0.439903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60096897     iterations=    14 aa    -0.304613         1.20229         2.00708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37613206     iterations=    17 aa      2.45234        -2.04095        0.598516E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47218823     iterations=     8 aa     -1.92685        0.586313         2.12552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50421588     iterations=    14 aa     -2.21405        -1.74602        -1.57117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40526839     iterations=     5 aa     -1.70879       -0.352998        0.139352E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50421588     iterations=    14 aa     0.722558        -2.03670       -0.487744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51576746     iterations=    23 aa     -1.30539       -0.575072        0.695425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26583085     iterations=     9 aa      1.46725       -0.269619         1.63222    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95967331     iterations=    13 aa     0.752504       -0.732266       -0.252515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50421588     iterations=    18 aa    -0.185737E-01     1.11127        -1.33895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20516223     iterations=    13 aa    -0.393636        0.242842         1.38575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13896666     iterations=     9 aa     0.106032        -1.31104       -0.791105E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21309946     iterations=     9 aa     -1.74189       -0.802354         2.30020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37613206     iterations=     8 aa     -2.95762        0.911510        0.237980E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35727451     iterations=     9 aa      1.67207        -1.11311       -0.508328    
guidesymopt> BEST orientation guidesym value     -20.95967331     for aa     0.7525040440       -0.7322663561       -0.2525151458     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1340542     RMS=    0.6030029925E-02
guidesymcheck> mean and sd:         0.4355206175        0.3482989583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5649386869        1.5649386869       -3.3548805910
guidesymcheck> mean and sd:         0.4517830718        0.3676882283 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5680142419        2.0888318384       -3.4855364148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2951 E=    -119.568092356284     steps=  133 RMS= 0.70420E-02 Markov E=    -120.134054239487     t=      185.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2952 E=    -119.649201103262     steps=   80 RMS= 0.47778E-02 Markov E=    -120.134054239487     t=      185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2953 E=    -120.236755973804     steps=  106 RMS= 0.70719E-02 Markov E=    -120.134054239487     t=      185.5
guidesymopt> initial guidesym value for identity orientation=    -20.25231332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29835998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29127940     iterations=    22 aa      1.54196         2.43598         1.31888    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83927667     iterations=     9 aa     -1.43723         1.54205       -0.230138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20540356     iterations=     7 aa      1.57766        0.483874        -2.28167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08133302     iterations=     8 aa     -1.11600         1.11040       -0.496961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26446218     iterations=    10 aa      1.14729        -1.76817       -0.989198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16240330     iterations=     7 aa     -1.76288       -0.788047         2.31722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37773065     iterations=    11 aa      1.97859        0.649382E-01    -2.04482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23781977     iterations=    12 aa    -0.961443       -0.854531        -2.44929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98322160     iterations=    13 aa     -2.21234        0.934116         1.84286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47374917     iterations=    12 aa    -0.871481        -1.34687         1.65875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43516526     iterations=    10 aa     0.379665         1.20504        -1.95830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24638187     iterations=    19 aa     -1.97378       -0.390149E-01   -0.975716    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83927667     iterations=     6 aa     0.928152         1.24712         2.70873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24638187     iterations=    11 aa      1.27520        -1.38094        -2.50077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35402793     iterations=    13 aa     0.458854         2.05516         1.00044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29835998     iterations=     9 aa     -3.10409       -0.923266E-01    0.777414E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60295792     iterations=     7 aa    -0.626962         2.03453        -1.41009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20540356     iterations=    11 aa      1.41381        0.656074        -2.07526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43516526     iterations=     9 aa     0.686365        -2.03664       -0.557166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35402793     iterations=    12 aa      1.72135        0.936692       -0.882086E-01
guidesymopt> BEST orientation guidesym value     -20.83927667     for aa     0.9281520610         1.247120078         2.708729428     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2367560     RMS=    0.7071851257E-02
guidesymcheck> mean and sd:         0.4278824999        0.3364724179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6638048965        1.6638048965       -3.2954984418
guidesymcheck> mean and sd:         0.4313673537        0.3418347310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4887950314        1.9887151984       -3.4774503366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2954 E=    -120.282351208324     steps=   69 RMS= 0.57895E-02 Markov E=    -120.236755973804     t=      185.6
guidesymopt> initial guidesym value for identity orientation=    -20.26574677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93298025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21788134     iterations=    10 aa      1.22181       -0.650135         1.14456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93298025     iterations=     9 aa      1.08179        0.737805         2.17470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07109785     iterations=     7 aa     0.557996         1.65620         1.16596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22279629     iterations=    10 aa      1.52630        -1.34104        0.984660    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93298025     iterations=    11 aa    -0.262581        -1.24726        -2.05955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21788134     iterations=    10 aa     0.633175        -1.13051        0.177011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31813312     iterations=    13 aa     0.312098E-01   -0.612504E-01   -0.302154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15350956     iterations=     8 aa    -0.386143        0.266723         1.27530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62650123     iterations=    12 aa     -1.63108        0.945970       -0.443210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26820310     iterations=    10 aa      1.81153       -0.739152       -0.249629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34336880     iterations=    11 aa    -0.295720E-01    -1.67139        0.194432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44163294     iterations=    14 aa      1.53056        -1.42297        -1.29684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25488883     iterations=     8 aa     0.187841         1.17449         1.59916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41204869     iterations=     9 aa      1.35133         1.27541         1.07131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26273232     iterations=    10 aa    -0.716076         1.16487        0.546229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10682633     iterations=    14 aa     0.918807        0.256748        0.278915    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93298025     iterations=     9 aa     -1.86058         1.00632        0.153021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34770650     iterations=    10 aa     -1.20434       -0.190678       -0.721729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06351346     iterations=    12 aa     -1.33125        0.795264       -0.104902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07109785     iterations=     8 aa      1.63444       -0.777125        -1.38103    
guidesymopt> BEST orientation guidesym value     -20.93298025     for aa    -0.2625809616        -1.247259028        -2.059545023     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2823512     RMS=    0.5789522384E-02
guidesymcheck> mean and sd:         0.4127293126        0.3391392613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4679976934        1.4679976934       -3.3129155737
guidesymcheck> mean and sd:         0.4099488954        0.3326384347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2955 E=    -119.721005569468     steps=   79 RMS= 0.64650E-02 Markov E=    -120.282351208324     t=      185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2956 E=    -118.875892520611     steps=  117 RMS= 0.67686E-02 Markov E=    -120.282351208324     t=      185.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2957 E=    -120.262518719176     steps=  111 RMS= 0.74334E-02 Markov E=    -120.282351208324     t=      185.8
guidesymopt> initial guidesym value for identity orientation=    -20.31719418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88609519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49498390     iterations=    14 aa      1.12742        -1.82008       -0.279032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08966900     iterations=     8 aa      1.61555       -0.927833E-01    0.626957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32185616     iterations=    14 aa     0.214659        -1.43526         1.97016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32157801     iterations=    13 aa    -0.455084       -0.390370       -0.350900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49498390     iterations=    24 aa      2.09913       -0.606927        0.579045    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88609519     iterations=    14 aa      2.88111         1.43002        -1.62922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36158588     iterations=    16 aa     0.286386        -1.62955        0.527768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16496466     iterations=     7 aa     -1.72783       -0.948735       -0.941278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16496466     iterations=     8 aa     -2.21021       -0.188130E-01    -1.53162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24296051     iterations=     6 aa    -0.253149E-01    -2.06449         1.13629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43956258     iterations=     8 aa    -0.968083         1.19788        -1.87381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09308942     iterations=    12 aa     -1.57515        0.178057       -0.919060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22670688     iterations=     9 aa     -1.52694       -0.915409        -2.33419    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88609519     iterations=    11 aa     0.926303E-01    -1.16380        -1.55198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32764410     iterations=     8 aa    -0.599148         1.70833       -0.506182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17208058     iterations=    11 aa     -1.75849        -1.40371        -1.81675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35616458     iterations=    15 aa     -1.19872         2.29933        0.929764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49498390     iterations=    15 aa      1.34630        -1.65162       -0.127138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17208058     iterations=    15 aa     -1.77457       -0.909912         2.42202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49498390     iterations=    14 aa     -1.01876        -1.24631         2.88736    
guidesymopt> BEST orientation guidesym value     -20.88609519     for aa      2.881109783         1.430024501        -1.629224289     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2625187     RMS=    0.7433438037E-02
guidesymcheck> mean and sd:         0.4244386436        0.3282495294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4282412465        0.3390277289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6137104222        2.1730444546       -3.2995677026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2958 E=    -120.020530185009     steps=   97 RMS= 0.79526E-02 Markov E=    -120.262518719176     t=      185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2959 E=    -119.544344587886     steps=  118 RMS= 0.60019E-02 Markov E=    -120.262518719176     t=      186.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2960 E=    -119.849337138584     steps=  119 RMS= 0.50596E-02 Markov E=    -120.262518719176     t=      186.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2961 E=    -120.050488857703     steps=  132 RMS= 0.78657E-02 Markov E=    -120.262518719176     t=      186.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2962 E=    -118.711489753718     steps=   96 RMS= 0.77727E-02 Markov E=    -120.262518719176     t=      186.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2963 E=    -119.641609159053     steps=  107 RMS= 0.65143E-02 Markov E=    -120.262518719176     t=      186.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2964 E=    -119.619584993630     steps=  149 RMS= 0.74782E-02 Markov E=    -120.262518719176     t=      186.3
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2965 E=    -119.877222263695     steps=  119 RMS= 0.65504E-02 Markov E=    -120.262518719176     t=      186.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2966 E=    -120.228392641648     steps=   80 RMS= 0.74212E-02 Markov E=    -120.262518719176     t=      186.4
guidesymopt> initial guidesym value for identity orientation=    -20.50278788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53372352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42731653     iterations=    24 aa     0.535887        0.929944        0.646649    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70133706     iterations=    10 aa    -0.601181         2.56676         1.03886    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70133706     iterations=    12 aa    -0.889168        0.328961        -1.84600    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77610787     iterations=     9 aa     -1.04798        0.193070         1.10518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08369304     iterations=    10 aa     0.815419        -1.60579        0.323310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22503983     iterations=     7 aa     -1.27529         1.62587         1.24816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24603686     iterations=    14 aa     -1.92137        -2.26106       -0.659959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42731653     iterations=    15 aa     -1.90816         1.78072        -1.50316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45177539     iterations=     8 aa     -2.22876         1.71408         1.02339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69467877     iterations=     9 aa     -1.04517         1.87499       -0.496644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11078161     iterations=    10 aa     -2.73594        0.633953       -0.829047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70133706     iterations=    13 aa    -0.716315         1.02652        -2.92428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34551556     iterations=     8 aa    -0.257019         1.94123         2.36283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45078682     iterations=     8 aa     -1.16578       -0.399890        0.920845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69467877     iterations=    16 aa     0.249088         2.34845        -1.15461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34524956     iterations=     8 aa     0.166644        -1.61978        -2.06899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05468263     iterations=    13 aa     0.894696E-01    -2.49731        0.109077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28620932     iterations=     9 aa     -1.61793        -1.19605        0.367706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07626187     iterations=     7 aa     -2.67263        0.742756        0.948207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45078682     iterations=    10 aa      1.96692       -0.261569E-01    0.238234    
guidesymopt> BEST orientation guidesym value     -20.77610787     for aa     -1.047977335        0.1930702207         1.105177954     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2283926     RMS=    0.7421158083E-02
guidesymcheck> mean and sd:         0.5063968788        0.3668069296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.9223423491        1.9223423491       -3.3725230754
guidesymcheck> mean and sd:         0.4863403832        0.3325621429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6040343360        2.4913067865       -3.7049610196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2967 E=    -119.556240859603     steps=   74 RMS= 0.79157E-02 Markov E=    -120.228392641648     t=      186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2968 E=    -119.348285831062     steps=  100 RMS= 0.67113E-02 Markov E=    -120.228392641648     t=      186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2969 E=    -119.007690809825     steps=  103 RMS= 0.79060E-02 Markov E=    -120.228392641648     t=      186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2970 E=    -119.558753134206     steps=  150 RMS= 0.78220E-02 Markov E=    -120.228392641648     t=      186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2971 E=    -119.710383023276     steps=  156 RMS= 0.78035E-02 Markov E=    -120.228392641648     t=      186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2972 E=    -119.676284258526     steps=  153 RMS= 0.62288E-02 Markov E=    -120.228392641648     t=      186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2973 E=    -118.954001088499     steps=  157 RMS= 0.72151E-02 Markov E=    -120.228392641648     t=      187.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2974 E=    -120.139335738302     steps=   87 RMS= 0.66580E-02 Markov E=    -120.228392641648     t=      187.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2975 E=    -119.793283295511     steps=   93 RMS= 0.65639E-02 Markov E=    -120.228392641648     t=      187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2976 E=    -119.116327350995     steps=   76 RMS= 0.59703E-02 Markov E=    -120.228392641648     t=      187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2977 E=    -118.528109629000     steps=   84 RMS= 0.76763E-02 Markov E=    -120.228392641648     t=      187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2978 E=    -118.958841822648     steps=  129 RMS= 0.62637E-02 Markov E=    -120.228392641648     t=      187.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2979 E=    -120.228421371114     steps=   81 RMS= 0.77403E-02 Markov E=    -120.228392641648     t=      187.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2980 E=    -120.229139602615     steps=   69 RMS= 0.59356E-02 Markov E=    -120.228421371114     t=      187.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2981 E=    -119.812652955749     steps=  141 RMS= 0.65359E-02 Markov E=    -120.229139602615     t=      187.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2982 E=    -119.750106665927     steps=  109 RMS= 0.70212E-02 Markov E=    -120.229139602615     t=      187.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2983 E=    -120.228169857116     steps=   91 RMS= 0.77502E-02 Markov E=    -120.229139602615     t=      187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2984 E=    -120.227954171374     steps=   51 RMS= 0.78719E-02 Markov E=    -120.228169857116     t=      187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2985 E=    -119.439854545520     steps=   81 RMS= 0.72371E-02 Markov E=    -120.227954171374     t=      187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2986 E=    -119.699348549011     steps=   58 RMS= 0.68362E-02 Markov E=    -120.227954171374     t=      187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2987 E=    -119.371307573408     steps=  103 RMS= 0.73675E-02 Markov E=    -120.227954171374     t=      187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2988 E=    -118.481874073474     steps=   83 RMS= 0.67290E-02 Markov E=    -120.227954171374     t=      187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2989 E=    -119.133188750017     steps=   77 RMS= 0.77716E-02 Markov E=    -120.227954171374     t=      187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2990 E=    -119.989642737414     steps=   85 RMS= 0.77615E-02 Markov E=    -120.227954171374     t=      187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2991 E=    -120.226968890744     steps=   92 RMS= 0.76339E-02 Markov E=    -120.227954171374     t=      187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2992 E=    -119.354692023840     steps=  103 RMS= 0.77005E-02 Markov E=    -120.226968890744     t=      188.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2993 E=    -119.482461116897     steps=   59 RMS= 0.67989E-02 Markov E=    -120.226968890744     t=      188.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2994 E=    -119.958671148537     steps=  100 RMS= 0.65997E-02 Markov E=    -120.226968890744     t=      188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2995 E=    -120.227178062117     steps=   65 RMS= 0.79870E-02 Markov E=    -120.226968890744     t=      188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2996 E=    -120.113556402801     steps=   72 RMS= 0.65647E-02 Markov E=    -120.227178062117     t=      188.2
guidesymopt> initial guidesym value for identity orientation=    -20.16641173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49496718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16248358     iterations=     9 aa     0.497768        0.566027         1.16846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46757039     iterations=     8 aa     0.325441        0.907455        -1.49384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41773445     iterations=    10 aa      2.20933       -0.355593        0.672165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41773445     iterations=    16 aa     0.640019         1.14569        -2.37330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25284878     iterations=    10 aa      2.96651        0.876991        -1.43032    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49496718     iterations=    12 aa     0.771623         2.34710        -1.34158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34626854     iterations=    13 aa    -0.885291        0.824913        -2.76008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41773445     iterations=    12 aa      2.04289         1.73020         1.42699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40529551     iterations=     5 aa     0.983761        -2.72956        0.522730E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34356197     iterations=     9 aa    -0.389543E-01   -0.808849E-01    0.861089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41773445     iterations=    10 aa     0.858594         1.11676        -2.61281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03357489     iterations=     9 aa      2.63112       -0.999958       -0.777659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03357489     iterations=    11 aa    -0.514022         2.67719        0.663073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77254518     iterations=     8 aa      2.64851        0.286572        0.240508E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96639553     iterations=    14 aa      1.57493         1.14557       -0.889946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40529551     iterations=    13 aa     0.361712        0.855125E-01    -3.05012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42751737     iterations=    14 aa     -1.47145        -1.75821        0.557384E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40529551     iterations=     7 aa     -2.43730        -1.78550       -0.333713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99226870     iterations=     7 aa      1.42673        -1.19847        -1.13446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31542698     iterations=     8 aa     -1.80497        -1.13544       -0.953636E-01
guidesymopt> BEST orientation guidesym value     -20.49496718     for aa     0.7716228532         2.347096265        -1.341577999     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1135564     RMS=    0.6564669220E-02
guidesymcheck> mean and sd:         0.4605700823        0.3283872910 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4344144881        0.3167917945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7889859191        2.1921667172       -3.3916879612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2997 E=    -118.812491541345     steps=  139 RMS= 0.76606E-02 Markov E=    -120.113556402801     t=      188.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2998 E=    -119.782573042065     steps=  138 RMS= 0.59068E-02 Markov E=    -120.113556402801     t=      188.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       2999 E=    -120.124848880633     steps=   79 RMS= 0.66323E-02 Markov E=    -120.113556402801     t=      188.4
guidesymopt> initial guidesym value for identity orientation=    -20.23533338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32568813    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57756269     iterations=    16 aa     0.754996        0.679527        0.152886    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79585622     iterations=    19 aa    -0.699762       -0.775013        0.424164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78667058     iterations=    13 aa     -1.58391         1.42283       -0.226541E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98725979     iterations=    12 aa     0.405401        -1.33402        0.998120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27049623     iterations=    13 aa      1.30780       -0.864091         1.61528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57756269     iterations=    22 aa    -0.383349         1.23289         2.18380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78671505     iterations=    11 aa      1.00298       -0.339507        0.612154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04821508     iterations=    10 aa      1.76560         1.57448       -0.899423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27049623     iterations=     9 aa     -1.70218       -0.449196        -2.10846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05737844     iterations=     7 aa     -1.06172        0.980647       -0.252000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32289962     iterations=     6 aa     0.136748E-01     1.10098        -2.53800    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79585622     iterations=    13 aa      1.68180         1.26858        0.519743E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79585622     iterations=    15 aa     0.626151        -1.29304         2.49350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78667058     iterations=     8 aa      2.22527         1.85212        -1.58377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18276506     iterations=     8 aa      1.32679         1.07243        -1.65847    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06621541     iterations=    10 aa      2.22191        0.146119         1.25904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78667058     iterations=    16 aa     -1.45276         1.56003       -0.127762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57756269     iterations=    19 aa      1.10172       -0.590536        -2.04437    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79585622     iterations=    12 aa    -0.712296         2.38912         1.35080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09693003     iterations=     8 aa     -1.04391        -2.88573        0.431288    
guidesymopt> BEST orientation guidesym value     -20.79585622     for aa    -0.7122955629         2.389121204         1.350802042     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1248489     RMS=    0.6632302790E-02
guidesymcheck> mean and sd:         0.4592248557        0.3650072503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7315815570        1.7315815570       -3.2829334444
guidesymcheck> mean and sd:         0.4770174028        0.4260444770 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.8373264638        3.3074814489       -3.5396627609
      58        2.2392387556        2.2785772170       -3.5540425667
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3000 E=     -119.9221226064 steps=  167 RMS= 0.69716E-02                               t=      188.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3001 E=     -120.1587271519 steps=   49 RMS= 0.72528E-02                               t=      188.6
guidesymcheck> new minimum improves the energy from     -120.1248489     to     -120.1587272    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3002 E=    -117.938479088677     steps=   77 RMS= 0.76456E-02 Markov E=    -120.158727151911     t=      188.6
guidesymopt> initial guidesym value for identity orientation=    -20.18327916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25605752    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28116240     iterations=    20 aa    -0.683622       -0.662991         1.83322    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54135721     iterations=    12 aa     0.663238        0.793167        0.424938    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72830443     iterations=    10 aa     -1.60989         1.34642       -0.464491E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54135721     iterations=    12 aa     -2.22783        0.146203       -0.815691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11723306     iterations=    14 aa      1.21184        0.244599        0.141604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64798255     iterations=    14 aa    -0.404240        0.775444       -0.377291E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20023667     iterations=    17 aa    -0.213523        -1.28771       -0.774354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64798255     iterations=     8 aa    -0.375285E-01    0.901121       -0.823508    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77080172     iterations=    17 aa     -1.11504        0.335217        -1.61220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21638868     iterations=     6 aa      2.14129        0.300691E-01    0.802063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54135721     iterations=    10 aa     0.728617        -2.37359         1.31594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02219345     iterations=    13 aa     -1.54791       -0.885129       -0.523955    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77080172     iterations=    11 aa     -1.11239        0.414491        -1.72544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64798255     iterations=    12 aa    -0.237627        0.847894       -0.391452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64798255     iterations=    16 aa    -0.272733        0.834923       -0.312044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64798255     iterations=    14 aa     -2.31220        -1.52726        -1.28861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54135721     iterations=    19 aa     0.975014        0.357847       -0.526278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38939966     iterations=    15 aa    -0.308751         1.01363         2.05299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03659251     iterations=    11 aa     -2.08008         1.24250         1.08601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38939966     iterations=    18 aa    -0.394547         1.01709         2.18586    
guidesymopt> BEST orientation guidesym value     -20.77080172     for aa     -1.112394378        0.4144913456        -1.725436374     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1587272     RMS=    0.7645644253E-02
guidesymcheck> mean and sd:         0.4806700309        0.4393059791 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.8290124726        1.8290124726       -3.5445766828
      58        2.3550229333        2.3550229333       -3.5654952716
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3003 E=     -118.7726066163 steps=   97 RMS= 0.58380E-02                               t=      188.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3004 E=     -120.1598598036 steps=   35 RMS= 0.60678E-02                               t=      188.7
guidesymcheck> mean and sd:         0.4598208224        0.3694445377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6742263418        1.7438336956       -3.2222280610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3005 E=    -119.249570737890     steps=  100 RMS= 0.67926E-02 Markov E=    -120.158727151911     t=      188.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3006 E=    -118.876729246109     steps=  105 RMS= 0.51680E-02 Markov E=    -120.158727151911     t=      188.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3007 E=    -118.534338696617     steps=   77 RMS= 0.62786E-02 Markov E=    -120.158727151911     t=      188.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3008 E=    -119.183589942125     steps=  149 RMS= 0.75627E-02 Markov E=    -120.158727151911     t=      189.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3009 E=    -119.630465096624     steps=   91 RMS= 0.64012E-02 Markov E=    -120.158727151911     t=      189.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3010 E=    -119.821308016705     steps=  207 RMS= 0.69881E-02 Markov E=    -120.158727151911     t=      189.2
guidesymopt> initial guidesym value for identity orientation=    -20.47846410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39629025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62234688     iterations=    13 aa     0.227553E-02    0.868109E-01   -0.913275E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13448556     iterations=    20 aa    -0.736371        -1.08467        -2.51932    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39629025     iterations=     9 aa     0.887864        -1.13678         2.96911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62234688     iterations=     8 aa    -0.484909E-01    0.772340E-01     1.08161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42520422     iterations=    12 aa    -0.482750        0.214034        0.501063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47864158     iterations=     8 aa     0.134110E-01    0.847590        0.528107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13448556     iterations=     9 aa     0.639717       -0.700253       -0.119172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88914594     iterations=    13 aa    -0.126008         1.10383        -1.06642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13448556     iterations=    14 aa     -2.09523        -1.70395         1.37490    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50657659     iterations=    13 aa      2.27488       -0.773086         1.11966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62234688     iterations=    17 aa     0.117060        0.280882E-01    -2.70731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36356788     iterations=     9 aa    -0.985298         2.39889        -1.15325    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39629025     iterations=    11 aa     0.311629        -1.13117         2.31224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34135408     iterations=    15 aa     -2.09363         1.83627        0.436449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13448556     iterations=     8 aa     -1.39178         1.69980       -0.133380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80813005     iterations=    11 aa     -1.42277        -2.14650         1.61547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13448556     iterations=    14 aa     -1.17161         1.87065       -0.274830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88914594     iterations=    10 aa     -1.10236        0.230023         1.18898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13448556     iterations=    15 aa     0.967846         2.34049        -1.20929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67119624     iterations=     8 aa     -1.23220         2.24548       -0.225582    
guidesymopt> BEST orientation guidesym value     -21.39629025     for aa     0.3116293754        -1.131166310         2.312239162     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8213080     RMS=    0.6988082929E-02
guidesymcheck> mean and sd:         0.4204833333        0.3540663693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4055622540        0.3402071387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5394151234        1.6457778215       -3.1224945269
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3011 E=    -119.171894417523     steps=   70 RMS= 0.64972E-02 Markov E=    -119.821308016705     t=      189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3012 E=    -119.419227345493     steps=  109 RMS= 0.58671E-02 Markov E=    -119.821308016705     t=      189.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3013 E=    -118.989352433920     steps=  111 RMS= 0.74810E-02 Markov E=    -119.821308016705     t=      189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3014 E=    -119.614093015937     steps=   70 RMS= 0.73477E-02 Markov E=    -119.821308016705     t=      189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3015 E=    -119.538020462038     steps=  159 RMS= 0.63741E-02 Markov E=    -119.821308016705     t=      189.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3016 E=    -119.821780120284     steps=   59 RMS= 0.67346E-02 Markov E=    -119.821308016705     t=      189.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3017 E=    -119.354459849171     steps=  120 RMS= 0.63499E-02 Markov E=    -119.821780120284     t=      189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3018 E=    -118.689235880602     steps=   71 RMS= 0.78233E-02 Markov E=    -119.821780120284     t=      189.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3019 E=    -119.657179541678     steps=  114 RMS= 0.64144E-02 Markov E=    -119.821780120284     t=      189.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3020 E=    -119.956190217784     steps=   81 RMS= 0.71065E-02 Markov E=    -119.821780120284     t=      189.8
guidesymopt> initial guidesym value for identity orientation=    -20.33951473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33085646    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33085646     iterations=    11 aa     0.724446        -1.03721         2.75181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91708587     iterations=    12 aa     0.249876         1.15374         1.02568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66739361     iterations=     8 aa     0.818566        -3.00481        0.352762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94813813     iterations=    19 aa     -1.11009       -0.560381         2.10901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94813813     iterations=     7 aa     0.533365         1.18875        -2.29988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94813813     iterations=    26 aa      2.27730        0.717592         1.10048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64998120     iterations=    10 aa     -1.45586        0.886289        -1.60896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61895429     iterations=    12 aa      1.61804       -0.933774         2.34642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49610316     iterations=     6 aa    -0.974990        0.847582       -0.506482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53607460     iterations=    11 aa      2.59890        0.409219        0.271044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13795031     iterations=    16 aa     -1.96862         1.15725        0.722817E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66739361     iterations=     8 aa     0.112772        0.225586         1.60953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43852015     iterations=     5 aa      3.05926        0.481428E-01   -0.269533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81061273     iterations=    18 aa     -1.74781        -1.98098        -1.31400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53169122     iterations=     9 aa     -1.61172        -1.45333       -0.956273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74348128     iterations=    17 aa     0.566494        -2.04423         1.13296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66739361     iterations=     8 aa     0.164639        0.168004        0.989278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94813813     iterations=    14 aa     -1.11775       -0.437306         1.94595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13795031     iterations=    14 aa     0.274032       -0.881275        -1.24916    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33085646     iterations=    12 aa     0.634727E-01   -0.998152         1.78866    
guidesymopt> BEST orientation guidesym value     -21.33085646     for aa     0.6347267853E-01   -0.9981518593         1.788662443     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9561902     RMS=    0.7106458925E-02
guidesymcheck> mean and sd:         0.4240545311        0.3119256093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3773931459        1.3773931459       -3.6789923508
guidesymcheck> mean and sd:         0.4103171697        0.2990865027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4951154557        2.6429483394       -3.3657416330
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3021 E=    -118.808669872218     steps=   76 RMS= 0.73874E-02 Markov E=    -119.956190217784     t=      189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3022 E=    -119.956832133337     steps=   61 RMS= 0.48297E-02 Markov E=    -119.956190217784     t=      189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3023 E=    -119.529343828022     steps=   79 RMS= 0.79415E-02 Markov E=    -119.956832133337     t=      189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3024 E=    -119.957328697799     steps=   63 RMS= 0.64316E-02 Markov E=    -119.956832133337     t=      190.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3025 E=    -119.099528273882     steps=  163 RMS= 0.75662E-02 Markov E=    -119.957328697799     t=      190.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3026 E=    -119.717429770349     steps=   89 RMS= 0.76718E-02 Markov E=    -119.957328697799     t=      190.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3027 E=    -119.437441795362     steps=   85 RMS= 0.78917E-02 Markov E=    -119.957328697799     t=      190.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3028 E=    -119.693356872516     steps=  143 RMS= 0.59834E-02 Markov E=    -119.957328697799     t=      190.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3029 E=    -119.625039741028     steps=   87 RMS= 0.73161E-02 Markov E=    -119.957328697799     t=      190.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3030 E=    -119.956215686424     steps=   55 RMS= 0.79071E-02 Markov E=    -119.957328697799     t=      190.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3031 E=    -119.564898775080     steps=  111 RMS= 0.74736E-02 Markov E=    -119.956215686424     t=      190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3032 E=    -119.038397470855     steps=   68 RMS= 0.69167E-02 Markov E=    -119.956215686424     t=      190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3033 E=    -119.486074190292     steps=  127 RMS= 0.73824E-02 Markov E=    -119.956215686424     t=      190.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3034 E=    -118.840956623764     steps=  107 RMS= 0.79596E-02 Markov E=    -119.956215686424     t=      190.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3035 E=    -119.023573783240     steps=  111 RMS= 0.53877E-02 Markov E=    -119.956215686424     t=      190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3036 E=    -119.777274046414     steps=   77 RMS= 0.66672E-02 Markov E=    -119.956215686424     t=      190.6
guidesymopt> initial guidesym value for identity orientation=    -20.22590227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15581335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60934680     iterations=    11 aa      1.63287       -0.540727       -0.544715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46712587     iterations=    12 aa    -0.275834        0.251038         2.86244    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77976853     iterations=     9 aa     -1.69833        -1.94963        -1.26530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29867651     iterations=    14 aa      1.30664         1.87067        -1.93054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07820833     iterations=    17 aa    -0.441100        -1.13265        -2.12911    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37134623     iterations=     8 aa    -0.560071E-01   -0.167438        0.593026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34419274     iterations=     6 aa      1.85029         1.00662         2.27595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46712587     iterations=    11 aa      1.72111        -2.49360        0.366865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46712587     iterations=    14 aa     -2.85683       -0.688413       -0.251673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53375471     iterations=     8 aa     -1.71853        0.267117E-01   -0.359344    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78404025     iterations=    14 aa    -0.279216         1.06224       -0.817770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07820833     iterations=     9 aa      1.81067         2.06147        -1.44606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77976853     iterations=     8 aa      1.58998        -1.53465        0.269747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60934680     iterations=    11 aa     -1.39817       -0.437987        0.421945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60934680     iterations=     9 aa      1.68152       -0.233708       -0.274558    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15581335     iterations=    10 aa     -3.14958         1.07648         1.23205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38607300     iterations=     8 aa    -0.887012       -0.101299         2.86927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34419274     iterations=     7 aa     -1.77877        0.359142         1.25654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07820833     iterations=    12 aa      1.00304       -0.195560         1.04725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77976853     iterations=    27 aa     -1.14060        -1.26239         3.20491    
guidesymopt> BEST orientation guidesym value     -21.15581335     for aa    -0.8867149612        0.2414024007E-01    -1.375800443     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7772740     RMS=    0.6667188067E-02
guidesymcheck> mean and sd:         0.4027384126        0.2593571510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4297884159        0.3325855847 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      54        1.4523876075        1.8289215519       -3.5589534650
      56        1.4787839715        2.0338927794       -3.1778746566
      32        1.5846719971        2.3544884406       -2.8886921155
guidesymcheck> suggest replacing atom       32 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3037 E=     -119.4902958205 steps=   87 RMS= 0.65926E-02                               t=      190.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3038 E=     -119.1275194837 steps=  118 RMS= 0.67585E-02                               t=      190.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3039 E=    -118.964813520532     steps=   91 RMS= 0.63987E-02 Markov E=    -119.777274046414     t=      190.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3040 E=    -119.792966544077     steps=  194 RMS= 0.76215E-02 Markov E=    -119.777274046414     t=      191.0
guidesymopt> initial guidesym value for identity orientation=    -19.90354059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76360245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38472096     iterations=    15 aa     -1.81786        0.867372        -2.16845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22299559     iterations=    16 aa      1.30430       -0.968768       -0.919526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69945497     iterations=    17 aa      1.89455        -1.21401        0.389070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44047199     iterations=     7 aa    -0.909816         1.26882         1.44515    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62154915     iterations=     9 aa     -2.05599       -0.801750         1.31310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31880079     iterations=    10 aa     0.896582        0.418791E-01    -3.08298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43168187     iterations=    14 aa     -1.77098       -0.892595        -1.40145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57728345     iterations=    25 aa     0.792470        -2.22388         1.33624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41085380     iterations=    11 aa     -2.70927        -1.21721        0.392658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25946747     iterations=     8 aa     -1.05373        -2.29519        0.283998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41758089     iterations=     9 aa      1.57979        -1.22340        -1.64515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57728345     iterations=    15 aa     0.739561        -2.22828         1.31569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38472096     iterations=     9 aa      1.39353        -1.36101         2.06925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62154915     iterations=     7 aa    -0.665133         1.89743       -0.731195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43168187     iterations=    16 aa     0.548676         1.30514       -0.483941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33639835     iterations=    11 aa    -0.721948       -0.237434        -2.59863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43014117     iterations=    11 aa    -0.175511        -1.99389       -0.127489E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24825175     iterations=    11 aa     -1.63004        -1.10540         1.13670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70280949     iterations=    12 aa      1.77946        -2.30243        -1.50737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24825175     iterations=     9 aa     0.562502        -1.42469        -1.60267    
guidesymopt> BEST orientation guidesym value     -20.76360245     for aa     -1.851883664         1.378245444       -0.7098799760E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.7929665     RMS=    0.7621483778E-02
guidesymcheck> mean and sd:         0.5241171172        0.4723898971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.5799346809        2.5799346809       -3.4897019515
guidesymcheck> mean and sd:         0.4868681928        0.4195466950 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.3028211024        3.3773955277       -3.0494919342
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3041 E=    -120.004100759527     steps=   67 RMS= 0.58897E-02 Markov E=    -119.792966544077     t=      191.0
guidesymopt> initial guidesym value for identity orientation=    -19.90331655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76928770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67945481     iterations=    14 aa      1.27939        0.190029         1.42194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38794647     iterations=    13 aa     0.360554         1.58203         1.84346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58101969     iterations=    20 aa     0.852494E-01    0.996374        -1.36026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15097348     iterations=    24 aa     0.620299         2.37633        -1.96134    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76928770     iterations=    10 aa     0.501538       -0.823964       -0.509702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46273106     iterations=    16 aa    -0.411143         1.36785        0.986823    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76928770     iterations=    12 aa      1.08598        0.320821         1.88601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56571235     iterations=     8 aa     -1.14210        0.528035        -2.20045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14805567     iterations=    10 aa     0.771702        0.404168        0.845367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35590984     iterations=    10 aa    -0.554756        0.912357         1.68027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58101969     iterations=    12 aa      1.96433        -1.11876        0.436773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23575343     iterations=     8 aa     -1.66235       -0.378578E-01    -1.49464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26944322     iterations=    26 aa      1.06220        -1.20528         1.36068    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76928770     iterations=    18 aa     -2.34420       -0.256800        0.920118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71430135     iterations=    18 aa     0.851374       -0.872253E-01    0.852583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58101969     iterations=    10 aa      2.44729        0.197610         1.02029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15097348     iterations=    11 aa     -1.49477        -1.38424         1.37012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15360853     iterations=     9 aa      1.92240        0.779580         1.09312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11116383     iterations=     6 aa      1.35848         1.26410        -1.37420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71430135     iterations=    11 aa    -0.872491        -1.05966        -3.09526    
guidesymopt> BEST orientation guidesym value     -20.76928770     for aa     -2.344203279       -0.2568004469        0.9201177614     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0041008     RMS=    0.5889749405E-02
guidesymcheck> mean and sd:         0.4768998859        0.3671456209 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7193705850        1.7193705850       -2.9915359289
      61        1.8060439146        1.8060439146       -3.5175041221
guidesymcheck> suggest replacing atom       61 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3042 E=     -120.0531904729 steps=   91 RMS= 0.56965E-02                               t=      191.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3043 E=     -118.9789552218 steps=   51 RMS= 0.46441E-02                               t=      191.2
guidesymcheck> mean and sd:         0.4975638088        0.3778611950 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8899429695        1.9206667191       -2.6832172857
guidesymcheck> new minimum improves the energy from     -120.0041008     to     -120.0531905    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3044 E=    -119.676766957084     steps=  107 RMS= 0.66856E-02 Markov E=    -120.053190472877     t=      191.2
guidesymopt> initial guidesym value for identity orientation=    -20.21707515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56597414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48938212     iterations=    21 aa      2.10165        0.381399        -1.24137    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58004729     iterations=    12 aa     -2.28477        0.234751       -0.764679    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83210373     iterations=    22 aa     -2.40818       -0.427643         1.04954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60849218     iterations=     7 aa    -0.286187         1.13871         1.85697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56525711     iterations=     9 aa      1.74670        0.629792       -0.281036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56363058     iterations=     9 aa    -0.217114         1.18665        0.628030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68409306     iterations=    15 aa      1.10943         2.46454        -1.22942    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84517989     iterations=     6 aa    -0.959815       -0.184248E-01    -1.14876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33487921     iterations=     9 aa    -0.722953        0.292197       -0.911110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63335752     iterations=    18 aa     -2.20205       -0.847427       -0.632941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48938212     iterations=     9 aa     0.561045        -1.25301         1.45564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56363058     iterations=    13 aa    -0.756028        -1.81824       -0.285695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83210373     iterations=    11 aa     0.989598       -0.170342         1.23330    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84517989     iterations=    17 aa    -0.169828         2.46261         1.00828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52959995     iterations=    15 aa    -0.359607        0.328772       -0.623695E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40988837     iterations=     8 aa     -2.65552         1.06161        0.477624E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60413221     iterations=     9 aa     -1.06989        -2.25030        0.378687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32286718     iterations=     9 aa    -0.133629        -1.45915        -2.66214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62773761     iterations=    12 aa    -0.174019        -2.26649        0.327309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83210373     iterations=    15 aa    -0.177955        -1.04965        -1.65016    
guidesymopt> BEST orientation guidesym value     -20.84517989     for aa    -0.1698283518         2.462613881         1.008280110     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0531905     RMS=    0.6685637387E-02
guidesymcheck> mean and sd:         0.4853463800        0.3224682938 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5151951300        0.3853384211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8614850374        3.0691290995       -2.6633016556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3045 E=    -118.866937805319     steps=   85 RMS= 0.73160E-02 Markov E=    -120.053190472877     t=      191.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3046 E=    -118.939669574673     steps=  101 RMS= 0.69795E-02 Markov E=    -120.053190472877     t=      191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3047 E=    -120.262776019321     steps=   88 RMS= 0.75272E-02 Markov E=    -120.053190472877     t=      191.4
guidesymopt> initial guidesym value for identity orientation=    -20.42019936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82930807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41876890     iterations=    14 aa      1.62910        -1.13689        -1.67686    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99820615     iterations=    21 aa    -0.686290       -0.853762         2.72202    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99820615     iterations=    10 aa    -0.347307        0.720535        -1.05615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92906611     iterations=    10 aa      1.06127        0.248703        -1.82911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68671092     iterations=    10 aa    -0.794939         1.71726        -1.74846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83631617     iterations=     9 aa     0.660183        0.625867       -0.307228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83631617     iterations=    12 aa     -2.16304         1.91200        -1.40075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60865982     iterations=     8 aa     -1.36615         1.63850         1.78603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46380597     iterations=    11 aa     0.423498       -0.403596E-01    0.920336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92531938     iterations=    14 aa     -2.15165        -1.73544         1.32886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79834876     iterations=    10 aa    -0.422139        0.311507        0.818611E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53106077     iterations=    13 aa     -1.36250        -1.24472        0.619787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68671092     iterations=    15 aa     0.893551         1.59072         1.55614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68671092     iterations=     7 aa     0.686128        -1.82714        -1.83727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68671092     iterations=    11 aa     0.961796         1.51881         1.48263    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13482164     iterations=     8 aa      2.33674       -0.784152       -0.968665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00302517     iterations=     9 aa      1.42403        0.874776        -2.84625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68671092     iterations=    12 aa     0.653122         1.80652         1.77778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63774192     iterations=     6 aa      1.20405         2.42489       -0.394933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71486638     iterations=    10 aa     0.514099        -1.74423        0.869878    
guidesymopt> BEST orientation guidesym value     -21.13482164     for aa      2.336738702       -0.7841517109       -0.9686646519     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2627760     RMS=    0.7527243541E-02
guidesymcheck> mean and sd:         0.4592496872        0.3223950735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4730973458        0.3575286402 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6370654531        2.6644489047       -3.1861156356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3048 E=    -119.618739610996     steps=   95 RMS= 0.51746E-02 Markov E=    -120.262776019321     t=      191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3049 E=    -118.168837225611     steps=   85 RMS= 0.66593E-02 Markov E=    -120.262776019321     t=      191.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3050 E=    -120.096652654918     steps=   94 RMS= 0.65272E-02 Markov E=    -120.262776019321     t=      191.6
guidesymopt> initial guidesym value for identity orientation=    -20.37814723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88853176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47404995     iterations=     9 aa     0.195880E-01    0.284445        0.485593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86383852     iterations=    13 aa    -0.637386        0.464910       -0.930061E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89569553     iterations=     7 aa     0.884884        -2.19216        0.740308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88853176     iterations=    15 aa     0.311004E-02     1.10589         1.75389    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89569553     iterations=    17 aa      2.38544        -1.29103         1.27945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83628129     iterations=    10 aa     0.726933E-01    0.605686        -1.92351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52854611     iterations=    12 aa    -0.605649E-01     1.76326         2.12489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60597597     iterations=     9 aa      2.74222        0.938259       -0.797908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88853176     iterations=    17 aa    -0.340860         1.17982         2.25125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58834147     iterations=    11 aa     -2.51387        -1.25000        -1.01079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88853176     iterations=    11 aa     -1.63064        -1.46357        0.140164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82236807     iterations=    15 aa    -0.265875       -0.184280        0.584634E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60597597     iterations=     7 aa     0.992420         2.43238       -0.335954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82236807     iterations=    14 aa     0.701937E-02   -0.385503         2.00432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82236807     iterations=    14 aa    -0.222557       -0.239134        0.485070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60597597     iterations=    12 aa    -0.355409E-02     2.58897       -0.573679E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58794140     iterations=     7 aa      1.23724        -1.56039         1.39491    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05452691     iterations=    14 aa     0.249648        -1.07464         2.09453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66716809     iterations=     8 aa     0.163846         1.96235         1.18097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80489023     iterations=    15 aa      2.33233        0.398555         1.23881    
guidesymopt> BEST orientation guidesym value     -21.05452691     for aa     0.2496478426        -1.074644232         2.094525666     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0966527     RMS=    0.6527222470E-02
guidesymcheck> mean and sd:         0.4914146935        0.3661622953 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4488646381        0.3134937731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4463276060        1.5929073073       -3.0544526478
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3051 E=    -120.150609680453     steps=  106 RMS= 0.69881E-02 Markov E=    -120.096652654918     t=      191.7
guidesymopt> initial guidesym value for identity orientation=    -20.44871298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61534577    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66981283     iterations=    13 aa      3.04388        0.284989E-01   -0.129199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58470664     iterations=     8 aa     0.283487        0.692722E-01     1.28988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56601997     iterations=    12 aa     0.509387       -0.257514         1.75864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98490899     iterations=    12 aa     -1.86559       -0.931310       -0.337404    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18360577     iterations=    14 aa    -0.927493        0.123140        -1.51995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43874071     iterations=     6 aa     -3.01339       -0.330332       -0.405652    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96958421     iterations=    12 aa    -0.267075         2.25111       -0.782539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98490899     iterations=     9 aa    -0.329719         1.25282         1.92937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66981283     iterations=    25 aa     0.284626        -3.20179       -0.163006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85104824     iterations=     9 aa     0.882529        -2.28098       -0.588647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74173142     iterations=    15 aa      2.03305        -1.01317         1.91435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81884690     iterations=     8 aa      2.33208        -1.14564        0.166438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85104824     iterations=    12 aa    -0.781068       -0.668560         2.40036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96958421     iterations=    24 aa    -0.657242E-01    -1.11209        -1.58861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56601997     iterations=    11 aa     0.539510       -0.224921         1.90046    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18360577     iterations=    13 aa    -0.689243         2.50985         1.06585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56601997     iterations=     8 aa     -1.41197         2.26016        0.236125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86071873     iterations=    11 aa     0.871291       -0.397872        -1.90192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85111204     iterations=     5 aa     -1.34348       -0.755046         2.55329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81884690     iterations=    23 aa      2.43618       -0.929166        0.232660    
guidesymopt> BEST orientation guidesym value     -21.18360577     for aa    -0.9274934611        0.1231397880        -1.519949173     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1506097     RMS=    0.6988118115E-02
guidesymcheck> mean and sd:         0.4440872063        0.3289576569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4262164980        0.3141868677 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3052 E=    -119.442652661258     steps=   73 RMS= 0.65533E-02 Markov E=    -120.150609680453     t=      191.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3053 E=    -119.344313976969     steps=  112 RMS= 0.48144E-02 Markov E=    -120.150609680453     t=      191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3054 E=    -119.217189990187     steps=  119 RMS= 0.65086E-02 Markov E=    -120.150609680453     t=      191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3055 E=    -120.174827973224     steps=  146 RMS= 0.65648E-02 Markov E=    -120.150609680453     t=      192.0
guidesymopt> initial guidesym value for identity orientation=    -20.55895243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78188289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51337241     iterations=     9 aa     0.960379         1.32449        -1.30476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49892060     iterations=     8 aa    -0.793370        -1.18814        0.927265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59997959     iterations=     8 aa      2.86528        0.930282       -0.694354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62118280     iterations=    19 aa      1.14686        0.765244        0.479263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59997959     iterations=     9 aa      2.40256         1.62860       -0.621870    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82960314     iterations=    11 aa     0.175351         2.10715         2.09019    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83850232     iterations=    26 aa      1.24477       -0.206836         1.56457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47720022     iterations=     7 aa     -1.72106       -0.369608       -0.569807    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73719693     iterations=     8 aa     -1.08775        -2.25447        -1.46287    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94991135     iterations=     9 aa    -0.465936        0.952730       -0.227313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60636676     iterations=     8 aa     -1.24521         1.11526         2.32583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82960314     iterations=    13 aa      1.44998       -0.752047       -0.800906    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97838508     iterations=    12 aa    -0.376818        0.732264       -0.933774    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30786203     iterations=    19 aa      1.00342       -0.911348         3.10277    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59532507     iterations=    13 aa     -2.12381        -1.94797       -0.131220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80739262     iterations=    10 aa     -2.23749        0.694689        -2.04154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97838508     iterations=    10 aa    -0.365350E-01    0.911289        -1.74762    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.30786203     iterations=     8 aa    -0.859703        0.775609        -2.64916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72912243     iterations=     7 aa     -2.62619         1.19720       -0.387844E-03
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90383393     iterations=    11 aa     -2.12600        0.704218        0.441864    
guidesymopt> BEST orientation guidesym value     -21.30786203     for aa    -0.8597027705        0.7756089123        -2.649164306     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1748280     RMS=    0.6564764637E-02
guidesymcheck> mean and sd:         0.4067722497        0.2992581680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6243947552        1.6243947552       -3.5222197000
guidesymcheck> mean and sd:         0.4181071109        0.3201534015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5139820125        1.5206490545       -3.5382028872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3056 E=    -120.264956497664     steps=  119 RMS= 0.70357E-02 Markov E=    -120.174827973224     t=      192.1
guidesymopt> initial guidesym value for identity orientation=    -20.38614879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11911664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89045930     iterations=     7 aa     -1.06509        0.742974         2.14554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96714877     iterations=    14 aa      1.19748       -0.925347         3.29521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89641014     iterations=     8 aa    -0.802494E-01    -2.24945        -1.06015    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17149331     iterations=    15 aa    -0.350366E-01    -2.31277        0.852603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34006228     iterations=    15 aa     0.458677       -0.231086        0.790909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95083152     iterations=    15 aa     0.385145        0.971736        -2.53870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56978960     iterations=     8 aa      1.41817        0.596672        -2.47892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50019748     iterations=    11 aa    -0.737208        0.327264       -0.691835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55049200     iterations=     8 aa    -0.763630        -2.36327         1.40696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34006228     iterations=     7 aa     0.598897        0.468130         2.97518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95083152     iterations=    18 aa    -0.197342        0.813085        -1.40460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40776960     iterations=     6 aa     -1.80850        -2.35259        0.973007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84775928     iterations=     9 aa     -2.31997       -0.642715         1.07869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55049200     iterations=    13 aa    -0.380254         2.53345        -1.48902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84775928     iterations=    11 aa     0.201332        -1.01821        -1.16556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87176811     iterations=    11 aa      2.31213       -0.953382        -1.26338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96714877     iterations=     8 aa      1.73741         1.51988        0.729003E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53367467     iterations=    10 aa      1.13823        0.219374        0.587238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92087005     iterations=    11 aa    -0.540579        0.812418       -0.694351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82475170     iterations=     8 aa     0.179140       -0.408603         2.77191    
guidesymopt> BEST orientation guidesym value     -21.17149331     for aa    -0.3503655955E-01    -2.312771395        0.8526030563     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2649565     RMS=    0.7035675708E-02
guidesymcheck> mean and sd:         0.4629594432        0.2815834842 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4705189619        0.3051832078 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6781229927        2.5592634209       -3.5414814763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3057 E=    -119.624791572786     steps=  115 RMS= 0.70904E-02 Markov E=    -120.264956497664     t=      192.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3058 E=    -120.435831331131     steps=   77 RMS= 0.54373E-02 Markov E=    -120.264956497664     t=      192.3
guidesymopt> initial guidesym value for identity orientation=    -20.32559710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99348426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92535721     iterations=    12 aa    -0.509380        -2.26736        -1.09434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89039656     iterations=     6 aa     0.513772E-01    -2.57058       -0.854075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46472660     iterations=     7 aa      1.24949         1.40738        0.432848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49473816     iterations=    11 aa     0.546198         1.97555         1.88855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78637217     iterations=    15 aa     0.840310       -0.806334        0.522055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89039656     iterations=     9 aa      2.37280         1.02865        0.879623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79146157     iterations=    13 aa     0.460044        -2.78780         1.01052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11241416     iterations=    10 aa      1.07309        0.955247        0.252647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69253709     iterations=     8 aa    -0.257867       -0.203794        0.169928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03160761     iterations=    19 aa     -1.50339        -1.71227        0.505919E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03160761     iterations=    14 aa    -0.840290        -2.15472        0.411918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46112527     iterations=    11 aa     -1.26950        -2.53106        0.628705E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69253709     iterations=    11 aa    -0.352876        0.324213E-01    -1.33645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78637217     iterations=    35 aa     0.625203       -0.965304        0.112258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58449888     iterations=    10 aa     -2.34894        0.405360       -0.201459E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49473816     iterations=     7 aa      1.20047        -1.30257        -1.22843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67250269     iterations=     9 aa     0.881764       -0.190527         1.71057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37929129     iterations=    11 aa     -2.74424        -1.05774       -0.671237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47981621     iterations=    11 aa    -0.638715         1.20055         1.16679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78637217     iterations=    12 aa     0.211293        -1.14922       -0.584089    
guidesymopt> BEST orientation guidesym value     -21.03160761     for aa    -0.8402897547        -2.154721087        0.4119183376     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4358313     RMS=    0.5437349362E-02
guidesymcheck> mean and sd:         0.4938375318        0.3545898781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7130085520        1.7130085520       -3.0551529143
guidesymcheck> mean and sd:         0.4931596629        0.3763593841 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.6825530733        3.3955616253       -3.0551529143
      61        1.9307202991        3.0205479171       -3.4489196577
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3059 E=     -118.8681715593 steps=   76 RMS= 0.77968E-02                               t=      192.3
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3060 E=     -119.4432352019 steps=   73 RMS= 0.59246E-02                               t=      192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3061 E=    -119.392217235708     steps=   82 RMS= 0.75690E-02 Markov E=    -120.435831331131     t=      192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3062 E=    -120.434163353385     steps=   95 RMS= 0.79165E-02 Markov E=    -120.435831331131     t=      192.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3063 E=    -119.560780297654     steps=   86 RMS= 0.66760E-02 Markov E=    -120.434163353385     t=      192.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3064 E=    -120.337037606551     steps=   74 RMS= 0.72436E-02 Markov E=    -120.434163353385     t=      192.6
guidesymopt> initial guidesym value for identity orientation=    -20.30200109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97978085    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69575554     iterations=     8 aa     0.506631        0.946497        -2.73394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92184729     iterations=    21 aa    -0.394770        -1.06251        -1.62590    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97978085     iterations=    12 aa      1.88204        -2.10215         1.21967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85305178     iterations=    10 aa     0.145127       -0.924105        -1.07311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91214772     iterations=    13 aa     -2.22844         1.84850         1.69427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40488792     iterations=    20 aa     -2.85704         1.05884       -0.504415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68441114     iterations=    11 aa     0.799781        -2.77485         1.06130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46341921     iterations=    10 aa     -1.26388         1.04742        -1.14655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96099374     iterations=    15 aa     0.427450        0.606763        0.354665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49756229     iterations=    16 aa      1.90838       -0.523459         1.99299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68441114     iterations=     6 aa     -2.46363        0.115500E-01   -0.336643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92184729     iterations=    15 aa     -2.37396        0.925922E-01     1.08245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46341921     iterations=    15 aa      1.54307        0.549509        0.468795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90556444     iterations=     7 aa     0.175173         1.05125         1.37941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35888018     iterations=     7 aa     -1.60142        0.945621         2.06650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40488792     iterations=     9 aa     0.394596        0.196179E-01    -1.98812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90556444     iterations=    12 aa     0.212683         1.03470         1.31161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52969597     iterations=     7 aa    -0.117866        0.117434        -2.13237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85305178     iterations=    14 aa     0.934252       -0.173086         1.21840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46617238     iterations=     6 aa     0.212985       -0.594112E-01   -0.293210    
guidesymopt> BEST orientation guidesym value     -20.97978085     for aa    -0.8361102421        -2.202919072        0.3911722408     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3370376     RMS=    0.7243585206E-02
guidesymcheck> mean and sd:         0.5055161604        0.4150006978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.1546571894        2.1546571894       -3.1811941495
guidesymcheck> mean and sd:         0.5055706442        0.4043007237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8167747190        3.1803617568       -3.4883049335
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3065 E=    -120.655863641414     steps=   70 RMS= 0.68707E-02 Markov E=    -120.337037606551     t=      192.7
guidesymopt> initial guidesym value for identity orientation=    -20.31384720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19178458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59759251     iterations=     8 aa      1.10741        0.897313        -1.08145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94636858     iterations=    11 aa     0.404652        -1.95680       -0.953902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67848988     iterations=     8 aa     -1.08127       -0.229527E-02    0.500320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99186294     iterations=    19 aa    -0.421160         2.00494       -0.422290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68347942     iterations=     9 aa    -0.644615E-01    0.797314        -1.81890    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19178458     iterations=    10 aa     0.835234       -0.460450E-01    -1.54794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35257704     iterations=    12 aa     -1.39005         1.59596        -1.26666    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19178458     iterations=    10 aa     0.820348        0.159882E-01    -1.40778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99186294     iterations=     8 aa     -2.22226        -1.60057         1.70916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71967136     iterations=     8 aa      2.58980       -0.832664         1.57361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59759251     iterations=     7 aa     -1.85963        0.511615         2.43153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99186294     iterations=    21 aa     0.201551         2.10857       -0.789731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04975985     iterations=     9 aa     0.805182         1.92074        0.636043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51949144     iterations=     7 aa     0.894265        -2.98036       -0.432535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45982274     iterations=    10 aa      2.90459        0.583321        0.509271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04975985     iterations=     8 aa     0.961764        -1.32348         2.60983    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19178458     iterations=    20 aa     -2.53807        0.439058       -0.814443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04975985     iterations=    15 aa      1.04679         1.76749        0.467124    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19178458     iterations=    11 aa     0.352112        0.677387        0.628802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49135796     iterations=    14 aa     0.215050       -0.209918        -2.30451    
guidesymopt> BEST orientation guidesym value     -21.19178458     for aa     0.8203477733        0.1598820275E-01    -1.407782968     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6558636     RMS=    0.6870667494E-02
guidesymcheck> mean and sd:         0.4935407636        0.3767672817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6957340611        1.6957340611       -3.4829793826
guidesymcheck> mean and sd:         0.4610362100        0.3201397469 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3066 E=    -120.743244739219     steps=   97 RMS= 0.72937E-02 Markov E=    -120.655863641414     t=      192.7
guidesymopt> initial guidesym value for identity orientation=    -20.23855580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16328636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98501775     iterations=    12 aa     -1.07544        0.450057        0.766267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90358464     iterations=     6 aa      1.45663         1.93775        -1.38107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56882771     iterations=     9 aa    -0.979274         1.07199         1.56634    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16328636     iterations=    21 aa    -0.536574E-01    -2.53222        0.744615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50504744     iterations=    12 aa    -0.276806         1.99434        -1.83301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38587816     iterations=    12 aa    -0.984163E-01   -0.759603E-01    0.363433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92691818     iterations=     8 aa      2.10159         1.92603         1.31775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28264107     iterations=    12 aa     0.680854        0.575822        -2.00542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49202653     iterations=     8 aa      1.58182       -0.329931       -0.308419    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16328636     iterations=    11 aa     0.631698        0.419287       -0.247927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56882771     iterations=     5 aa     -2.37111        0.344504E-01    -1.73239    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16328636     iterations=    11 aa     -2.37755         1.27899        -1.00312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96963723     iterations=    16 aa    -0.483411E-01    -1.24794         1.53402    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69336632     iterations=    13 aa     -1.70899        0.909831         2.21041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38587816     iterations=    13 aa      2.65900         1.42754        0.323743E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94674866     iterations=    32 aa     0.276158         2.36582       -0.843895    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16328636     iterations=    10 aa     0.781841        -2.55276        0.968629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92691818     iterations=    13 aa    -0.696202        0.522797        0.343788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40557020     iterations=    10 aa     0.316861         2.46443       -0.231112E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90358464     iterations=     6 aa     0.591072       -0.914153       -0.138279E-01
guidesymopt> BEST orientation guidesym value     -21.16328636     for aa     0.7818413707        -2.552759040        0.9686288012     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7432447     RMS=    0.7293683663E-02
guidesymcheck> mean and sd:         0.4466610158        0.3023578141 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4551980083        0.3249340520 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3067 E=    -120.495727811025     steps=  104 RMS= 0.51295E-02 Markov E=    -120.743244739219     t=      192.8
guidesymopt> initial guidesym value for identity orientation=    -20.03957323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08043180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74498896     iterations=    12 aa      1.50625       -0.871078         2.89581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87376202     iterations=     9 aa     -1.11147        0.580297        -2.05341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74498896     iterations=    14 aa      2.25091        -1.23611        -1.50885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76192366     iterations=    21 aa      1.00919       -0.388750        -1.83616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87376202     iterations=    16 aa    -0.908232       -0.467254       -0.347255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40139079     iterations=    10 aa      2.34882       -0.690370         1.72158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40139079     iterations=    19 aa     -1.77630        -1.09423        -1.12264    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08043180     iterations=    15 aa     0.591571E-01    0.770681         1.30099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87376202     iterations=    17 aa    -0.848642       -0.559943       -0.150128    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87376202     iterations=    17 aa      2.23232       -0.777750        -1.10754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63065042     iterations=    12 aa     -1.04837        0.228207        0.808491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76192366     iterations=    27 aa    -0.797954        -2.15527        0.627919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87376202     iterations=    23 aa      1.74330        -2.08749        -1.51285    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08043180     iterations=     8 aa     0.771639        0.860232E-01    -1.33809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19111086     iterations=    14 aa     0.182996       -0.373465       -0.997314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15704639     iterations=    13 aa      1.38942        -2.12170        0.176481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35181492     iterations=    10 aa    -0.804978        -1.65504         1.66339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78337400     iterations=    18 aa      1.45336        0.492538         2.14081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68368196     iterations=     9 aa    -0.566529        -1.11229        -2.44283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78337400     iterations=    16 aa     0.335595         2.06765        -1.02272    
guidesymopt> BEST orientation guidesym value     -21.08043180     for aa     0.5915711617E-01    0.7706805049         1.300993668     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4957278     RMS=    0.5129478735E-02
guidesymcheck> mean and sd:         0.4724676274        0.4470893885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.1354489760        2.1354489760       -3.2617138949
guidesymcheck> mean and sd:         0.4645002923        0.4100965306 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3068 E=    -120.447460997327     steps=   73 RMS= 0.76621E-02 Markov E=    -120.495727811025     t=      192.9
guidesymopt> initial guidesym value for identity orientation=    -20.21873627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95961701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65435223     iterations=    13 aa     0.165089         2.73280         1.82796    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01392038     iterations=    14 aa     -1.38335         2.05926         1.27690    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10843350     iterations=     8 aa     0.868321       -0.554795        0.528121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95961701     iterations=    18 aa     -1.12563        0.913438        -2.42340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81657009     iterations=     8 aa     0.802559        0.608622       -0.667606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97103009     iterations=    24 aa     -1.05694        -1.95710        0.472926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01392038     iterations=    13 aa      2.37817        -1.04324        -1.40640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87897493     iterations=    12 aa    -0.948708E-01    0.911909        -1.61068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63716328     iterations=     8 aa     0.575336         1.45584       -0.471245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27273631     iterations=     9 aa     -1.04117        -1.74290        -1.27307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01392038     iterations=     8 aa     0.852512         1.96477        0.234637    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67076188     iterations=    15 aa    -0.392016        -1.86566       -0.517361E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10843350     iterations=    20 aa      1.08461       -0.172948         1.26952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46044946     iterations=     6 aa      1.53480        -1.44801         1.56688    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32159063     iterations=     9 aa     -2.01295        -1.38977       -0.174780    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32159063     iterations=     6 aa     0.597094        0.382885       -0.440885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10843350     iterations=     8 aa    -0.299440         2.18063       -0.668353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47062140     iterations=     7 aa      2.47077        -1.77019       -0.190002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10843350     iterations=    11 aa    -0.812839        -1.09912        -2.39233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63716328     iterations=     8 aa     -2.07581       -0.209508        -2.00350    
guidesymopt> BEST orientation guidesym value     -21.32159063     for aa     -2.012954006        -1.389770141       -0.1747798801     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4474610     RMS=    0.7662056576E-02
guidesymcheck> mean and sd:         0.4420338997        0.4036772860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7201973624        1.7201973624       -3.1690780598
guidesymcheck> mean and sd:         0.4276633976        0.3986624516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0529406660        3.7731380284       -3.1690780598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3069 E=    -120.131051920707     steps=   89 RMS= 0.48769E-02 Markov E=    -120.447460997327     t=      193.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3070 E=    -120.591328344848     steps=   99 RMS= 0.66445E-02 Markov E=    -120.447460997327     t=      193.1
guidesymopt> initial guidesym value for identity orientation=    -20.27394160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29425632    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56328651     iterations=     8 aa      1.17095        -1.84636        0.235285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69016407     iterations=     8 aa    -0.988008        -1.34289       -0.911277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77176928     iterations=     7 aa     -1.85878        -1.02335        -1.13981    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29425632     iterations=    13 aa     0.449105E-01    0.776233         1.37923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63520309     iterations=    14 aa      1.47259       -0.524789       -0.346302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07352695     iterations=    21 aa      2.04040        -1.98284        -1.47683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63520309     iterations=    15 aa     0.931606         1.63851         1.77167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12685593     iterations=    14 aa    -0.438264        -1.14304        -1.91082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12685593     iterations=    19 aa     -1.13316        -1.00439        -2.70051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07352695     iterations=    17 aa     -1.14270        0.675566        -2.51542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90004203     iterations=     5 aa     0.402987        -2.17464        0.708827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04737313     iterations=    17 aa      2.32495       -0.790853E-01   -0.742044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69016407     iterations=    13 aa      2.03283       -0.453072         2.01228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41538090     iterations=    18 aa     -2.40046         1.13979        0.173092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01055678     iterations=    18 aa    -0.951605       -0.172536         1.44655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55009047     iterations=    12 aa    -0.831718         2.59506        -1.05331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12685593     iterations=    22 aa     -1.86045         1.07285        0.411172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69016407     iterations=    13 aa    -0.481095E-01     1.55236        0.117814    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29425632     iterations=     7 aa      1.50395        -2.36908         1.02018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00503159     iterations=    14 aa     -2.07974       -0.778327       -0.401177    
guidesymopt> BEST orientation guidesym value     -21.29425632     for aa     0.4491048641E-01    0.7762325776         1.379226411     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5913283     RMS=    0.6644464125E-02
guidesymcheck> mean and sd:         0.4187046228        0.3558049681 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.4913314386        1.4913314386       -3.7175979972
      33        1.6952549425        1.6952549425       -3.1339737687
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3071 E=     -119.6534736634 steps=  101 RMS= 0.70495E-02                               t=      193.2
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3072 E=     -120.2038143775 steps=   81 RMS= 0.79712E-02                               t=      193.2
guidesymcheck> mean and sd:         0.4122500952        0.3386464003 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.4765979705        1.7072413053       -2.7846040105
      33        1.6575637056        3.3528186481       -3.3827192698
guidesymcheck> suggest replacing atom       33 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3073 E=     -119.4053260410 steps=   76 RMS= 0.65469E-02                               t=      193.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3074 E=     -120.0559271510 steps=   87 RMS= 0.69921E-02                               t=      193.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3075 E=    -119.046220257646     steps=  181 RMS= 0.77271E-02 Markov E=    -120.591328344848     t=      193.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3076 E=    -120.787657910619     steps=   86 RMS= 0.75331E-02 Markov E=    -120.591328344848     t=      193.5
guidesymopt> initial guidesym value for identity orientation=    -20.30747735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15457549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60772061     iterations=    13 aa     -1.45723        0.701790       -0.504310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19044570     iterations=    10 aa     0.802081       -0.600039        -2.64403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28821799     iterations=    11 aa    -0.930272        -1.69020       -0.957880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33229267     iterations=    10 aa     0.137936       -0.246872        -1.53956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90908042     iterations=    13 aa    -0.790685        0.206009        0.905372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35059439     iterations=    12 aa     -2.11786         1.57681        0.405507E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93886297     iterations=    17 aa      2.04621        -1.01510        0.192032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15457549     iterations=     7 aa    -0.276164         2.14317       -0.670649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15457549     iterations=     8 aa     0.930332       -0.538376        0.642955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66250952     iterations=    12 aa     -1.91264       -0.587515        -1.69001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75586600     iterations=    18 aa      1.30190        0.567182        -1.67205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35059439     iterations=    15 aa     -1.22205         2.36962       -0.262783    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15457549     iterations=     9 aa     -2.21757        -1.35426         1.49689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15457549     iterations=    25 aa    -0.232579        -1.16969        -1.58840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90908042     iterations=    17 aa      1.87407         2.25118         1.21611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60772061     iterations=    11 aa     -1.18043         1.21994        -1.03990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66250952     iterations=     9 aa     -1.71069       -0.844028        -1.48400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79947609     iterations=    13 aa      2.01998         1.24547         1.42160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55259052     iterations=    13 aa     -1.25781        -1.05197        0.929564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93886297     iterations=    11 aa     0.466984        -2.34991       -0.738154    
guidesymopt> BEST orientation guidesym value     -21.19044570     for aa     0.8020810919       -0.6000391823        -2.644030255     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7876579     RMS=    0.7533103333E-02
guidesymcheck> mean and sd:         0.4322366210        0.3515376756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5983966674        1.5983966674       -3.6677614698
guidesymcheck> mean and sd:         0.4203030699        0.3414383875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7061153908        3.1585588693       -3.1559094723
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3077 E=    -120.789686302965     steps=   75 RMS= 0.71434E-02 Markov E=    -120.787657910619     t=      193.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3078 E=    -120.591440320004     steps=   67 RMS= 0.61955E-02 Markov E=    -120.789686302965     t=      193.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3079 E=    -120.230299032886     steps=  134 RMS= 0.64915E-02 Markov E=    -120.789686302965     t=      193.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3080 E=    -120.439374680988     steps=   75 RMS= 0.76126E-02 Markov E=    -120.789686302965     t=      193.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3081 E=    -120.791416790203     steps=   79 RMS= 0.60833E-02 Markov E=    -120.789686302965     t=      193.7
guidesymopt> initial guidesym value for identity orientation=    -20.35544228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57189881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71030193     iterations=     8 aa     -2.52046        0.415036        -1.79497    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14654312     iterations=    14 aa      1.41271         1.61569        0.151988E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14654312     iterations=    12 aa     0.902175         1.97019        0.350286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95539792     iterations=    22 aa      1.65379        0.813269        -3.54409    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19455744     iterations=    13 aa     0.394716        0.605394        0.475468    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19455744     iterations=    14 aa     0.668964        -2.58328        0.879739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71030193     iterations=    10 aa     -2.41582        0.494544E-02    -1.67096    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19455744     iterations=    21 aa     -2.44759         1.20214       -0.950579    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19455744     iterations=    11 aa    -0.854740        -2.31952        0.421215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19455744     iterations=    16 aa     0.815212       -0.189210        -1.84972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95539792     iterations=    16 aa     -1.96916        -2.16636        -1.34856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27290662     iterations=     9 aa      1.04900         1.10514        -1.62312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47022292     iterations=     8 aa     -2.27733         1.00520        -2.07643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63091687     iterations=    10 aa      1.14880        -1.16959        -1.04757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14689050     iterations=    11 aa      1.29160        0.402231         2.11472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63091687     iterations=    15 aa     -1.19579         1.20859        -1.01835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27290662     iterations=     8 aa     -1.35754        0.633201         1.52861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14689050     iterations=    14 aa     -2.30636       -0.791087         1.37047    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19455744     iterations=    18 aa     -1.36907        -2.01589        0.207435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14689050     iterations=    12 aa    -0.777121        -1.15112        -2.22086    
guidesymopt> BEST orientation guidesym value     -21.19455744     for aa     0.8152121558       -0.1892098451        -1.849721268     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.7914168     RMS=    0.6083302105E-02
guidesymcheck> mean and sd:         0.4286058236        0.3546198553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6801006139        1.6801006139       -3.6571989734
guidesymcheck> mean and sd:         0.4181778295        0.3385233967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6630267260        3.1011965741       -3.1630668617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3082 E=    -119.552758011484     steps=  108 RMS= 0.54001E-02 Markov E=    -120.791416790203     t=      193.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3083 E=    -120.229502172329     steps=  119 RMS= 0.66634E-02 Markov E=    -120.791416790203     t=      193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3084 E=    -120.920608543401     steps=  100 RMS= 0.74626E-02 Markov E=    -120.791416790203     t=      194.0
guidesymopt> initial guidesym value for identity orientation=    -20.33277558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53352791    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97345641     iterations=    11 aa     0.989124         1.97505        0.125001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53352791     iterations=    18 aa     0.516792E-02    0.237235        -2.63149    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19996040     iterations=    19 aa      1.00103       -0.241621        0.976586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87667321     iterations=    13 aa    -0.111899E-01     1.00179        -1.77634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01343121     iterations=     7 aa      1.95527        -1.66741        -1.49359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23878224     iterations=    13 aa    -0.853471       -0.582677         1.25173    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19996040     iterations=    27 aa      1.01611       -0.205017         1.04512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77899901     iterations=    15 aa     -1.08163        0.176556        0.912671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83050641     iterations=    13 aa      2.19541        0.897257         1.39077    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19996040     iterations=    10 aa     -2.20644        -1.32295         1.33378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59609801     iterations=    12 aa     -1.05708        0.974778         1.78494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01343121     iterations=    20 aa      1.40458         1.53457        0.161696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51408135     iterations=     6 aa    -0.938209        -1.05677         1.90814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87667321     iterations=    10 aa    -0.671756        0.544085       -0.145131    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19996040     iterations=    12 aa     -2.13481        0.588086        0.571417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87667321     iterations=    12 aa      2.23812       -0.556916        0.373863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01343121     iterations=    22 aa     0.602160         2.07176        0.708181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53352791     iterations=     9 aa      1.07481         2.92470        0.271329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87245543     iterations=    14 aa     -1.67435        -1.36792       -0.410112    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19996040     iterations=    12 aa     0.559220       -0.818151       -0.368090    
guidesymopt> BEST orientation guidesym value     -21.19996040     for aa      1.001026082       -0.2416208327        0.9765862909     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9206085     RMS=    0.7462616452E-02
guidesymcheck> mean and sd:         0.4248641091        0.3229781517 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5534165392        1.5534165392       -3.0283794692
      46        1.6105013435        1.6105013435       -3.7590973189
guidesymcheck> suggest replacing atom       46 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3085 E=     -119.7193848293 steps=   86 RMS= 0.63633E-02                               t=      194.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3086 E=     -119.9743020384 steps=   51 RMS= 0.67942E-02                               t=      194.1
guidesymcheck> mean and sd:         0.4304381275        0.3255443822 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4825422252        1.5191483000       -3.2255497705
      49        1.5168232687        2.0384424911       -3.5771492380
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3087 E=     -118.8682908801 steps=   76 RMS= 0.68907E-02                               t=      194.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3088 E=     -119.7097646520 steps=   86 RMS= 0.66692E-02                               t=      194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3089 E=    -120.102579614518     steps=  194 RMS= 0.72086E-02 Markov E=    -120.920608543401     t=      194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3090 E=    -120.922474610786     steps=   70 RMS= 0.44723E-02 Markov E=    -120.920608543401     t=      194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3091 E=    -120.921522555256     steps=   57 RMS= 0.58858E-02 Markov E=    -120.922474610786     t=      194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3092 E=    -120.009276435790     steps=   71 RMS= 0.66767E-02 Markov E=    -120.921522555256     t=      194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3093 E=    -120.462937342741     steps=   53 RMS= 0.68442E-02 Markov E=    -120.921522555256     t=      194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3094 E=    -120.255024756916     steps=   68 RMS= 0.58461E-02 Markov E=    -120.921522555256     t=      194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3095 E=    -120.081631731720     steps=   70 RMS= 0.58601E-02 Markov E=    -120.921522555256     t=      194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3096 E=    -119.953816973446     steps=   74 RMS= 0.70542E-02 Markov E=    -120.921522555256     t=      194.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3097 E=    -120.077529204851     steps=   88 RMS= 0.56911E-02 Markov E=    -120.921522555256     t=      194.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3098 E=    -119.056391940565     steps=  136 RMS= 0.65462E-02 Markov E=    -120.921522555256     t=      194.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3099 E=    -120.841176527165     steps=  116 RMS= 0.75737E-02 Markov E=    -120.921522555256     t=      194.8
guidesymopt> initial guidesym value for identity orientation=    -19.84309656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35228741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07598754     iterations=    11 aa     0.442550E-02    -2.19929         2.29056    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36716462     iterations=     9 aa     -1.54479        -2.35401        -1.12761    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51163506     iterations=     9 aa    -0.904655       -0.441026E-01    -1.01822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36716462     iterations=    13 aa    -0.670546        0.387043        0.384510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12497167     iterations=     8 aa      2.46500        -1.35498       -0.859406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80807808     iterations=     7 aa    -0.805098       -0.695392        -1.58911    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56734447     iterations=    11 aa     -2.18873        0.364513E-01     1.17442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51163506     iterations=    12 aa     0.687985         2.28030        0.694037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25023497     iterations=    10 aa    -0.306345        0.497185       -0.494576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00051867     iterations=    17 aa    -0.139639       -0.427156       -0.948793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12497167     iterations=    10 aa    -0.524341       -0.344672       -0.300450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12461581     iterations=     8 aa     0.246607        0.696348         1.87049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91826502     iterations=     6 aa     0.506361        0.269202         2.69335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17090813     iterations=    15 aa      1.04963        -1.77751        -1.17170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30630943     iterations=     9 aa      1.36062       -0.806736         2.93388    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66956753     iterations=     9 aa      1.17493        0.128505         1.79076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25153175     iterations=    13 aa    -0.144282         1.33054        0.503416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97650979     iterations=     7 aa     0.719577         1.79508         1.27887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83079822     iterations=     6 aa    -0.465166        -1.87988        -2.25652    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66956753     iterations=    10 aa     -2.15049        0.561952        0.723085    
guidesymopt> BEST orientation guidesym value     -20.66956753     for aa      1.174929901        0.1285045883         1.790756199     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8411765     RMS=    0.7573678438E-02
guidesymcheck> mean and sd:         0.4575191076        0.3729101147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6134093103        1.6134093103       -3.4234478037
      64        1.6854600653        1.6854600653       -3.3394382850
guidesymcheck> suggest replacing atom       64 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3100 E=     -120.1320052774 steps=  114 RMS= 0.76111E-02                               t=      194.9
guidesymcheck> suggest replacing atom        7 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3101 E=     -120.8690275796 steps=  103 RMS= 0.74289E-02                               t=      194.9
guidesymcheck> mean and sd:         0.4655000621        0.3824081126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0840705600        3.2779541314       -3.8846530398
guidesymcheck> new minimum improves the energy from     -120.8411765     to     -120.8690276    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3102 E=    -119.934807645150     steps=  109 RMS= 0.79745E-02 Markov E=    -120.869027579630     t=      195.0
guidesymopt> initial guidesym value for identity orientation=    -19.88151232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78057842    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06248574     iterations=     7 aa      1.57939         2.47920       -0.603302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67123887     iterations=    17 aa     -2.25539        -1.45238         1.44344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89063844     iterations=     9 aa    -0.406913        -1.73889         1.01700    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78057842     iterations=     8 aa     0.734506       -0.810295E-01    -1.54915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70450628     iterations=    12 aa     -1.11223        -1.12981        -2.29131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20058600     iterations=     7 aa      2.72597       -0.211674       -0.948774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70450628     iterations=    13 aa     -2.23017       -0.190986         1.33302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70450628     iterations=    17 aa      2.00317         1.54775        -1.70586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01912917     iterations=    14 aa     0.456704E-01    -2.87747       -0.625519    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78057842     iterations=    14 aa     -1.66495        -1.84033        0.117698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27294715     iterations=    10 aa     -2.14718       -0.986265E-01    -2.09744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33224486     iterations=    16 aa      1.13907        0.745558        -1.45320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14413612     iterations=    12 aa    -0.271354       -0.404141        -1.46994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33224486     iterations=    15 aa    -0.617705         1.14402         1.11134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54772968     iterations=     7 aa      1.95427        -1.50477        -1.58174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90969558     iterations=     7 aa      1.29337       -0.713150       -0.320917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35647558     iterations=    14 aa    -0.274877        -2.24400        -1.19443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27294715     iterations=     9 aa      1.82227       -0.738436         1.82276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48811711     iterations=     9 aa     -1.07870       -0.188931        -1.37394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22636902     iterations=    16 aa      1.91676       -0.939702        0.603762    
guidesymopt> BEST orientation guidesym value     -20.78057842     for aa     0.7345061836       -0.8102954071E-01    -1.549146476     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8690276     RMS=    0.7974456647E-02
guidesymcheck> mean and sd:         0.4666433129        0.4148795900 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.7631685529        1.7631685529       -3.3931460684
       7        1.9978710481        1.9978710481       -3.2575345233
guidesymcheck> suggest replacing atom        7 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3103 E=     -120.1860702880 steps=   58 RMS= 0.60284E-02                               t=      195.0
guidesymcheck> suggest replacing atom       64 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3104 E=     -120.4002634492 steps=   49 RMS= 0.65981E-02                               t=      195.1
guidesymcheck> mean and sd:         0.4649282849        0.3844294483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7260769683        2.2718611943       -3.7594242678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3105 E=    -119.271391465861     steps=  152 RMS= 0.48670E-02 Markov E=    -120.869027579630     t=      195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3106 E=    -119.197647600582     steps=  133 RMS= 0.74734E-02 Markov E=    -120.869027579630     t=      195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3107 E=    -120.071232804867     steps=  191 RMS= 0.63015E-02 Markov E=    -120.869027579630     t=      195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3108 E=    -120.058829426931     steps=   83 RMS= 0.66344E-02 Markov E=    -120.869027579630     t=      195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3109 E=    -120.195567946850     steps=   95 RMS= 0.71291E-02 Markov E=    -120.869027579630     t=      195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3110 E=    -118.851882970544     steps=  134 RMS= 0.67327E-02 Markov E=    -120.869027579630     t=      195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3111 E=    -121.077875130675     steps=  105 RMS= 0.56528E-02 Markov E=    -120.869027579630     t=      195.6
guidesymopt> initial guidesym value for identity orientation=    -20.03950238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79776102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51532050     iterations=     7 aa      1.69978       -0.973057       -0.476103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65457934     iterations=    10 aa    -0.785380       -0.553448       -0.671514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53973558     iterations=    13 aa      1.34870         1.45091        0.208967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53973558     iterations=    19 aa     0.514079        -1.40460         2.15826    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85110239     iterations=     9 aa     -1.79533        -1.72118        0.528228E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85110239     iterations=    16 aa     -1.83775        -1.67508        0.315504E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16081767     iterations=    10 aa     0.376170       -0.289671         1.25969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42159824     iterations=    11 aa     0.622514        -1.02619         2.75263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30201389     iterations=     8 aa     0.680550        -1.82421        0.376625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71567824     iterations=     8 aa    -0.900293        -1.07009        -2.52240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65457934     iterations=    21 aa     0.219731         2.24543        0.546082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20371196     iterations=    12 aa      1.34643        -2.07029        0.458792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51532050     iterations=     9 aa    -0.141230         1.58336        -2.22056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16081767     iterations=     6 aa     0.476003       -0.187969         1.80809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42430809     iterations=     8 aa    -0.855471       -0.587096         1.87599    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46051506     iterations=    10 aa     0.233634         1.13542       -0.159870E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79776102     iterations=    23 aa      1.09625         1.91413        -1.20047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79776102     iterations=    15 aa    -0.504900         1.92010       -0.253450    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85110239     iterations=    10 aa     -1.48093        -2.01056        0.196920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51532050     iterations=    25 aa     -1.14956        0.403444       -0.307131    
guidesymopt> BEST orientation guidesym value     -20.85110239     for aa     -1.837745714        -1.675079970        0.3155041633E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0778751     RMS=    0.5652833566E-02
guidesymcheck> mean and sd:         0.4794145998        0.4448626528 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.8596692063        1.8596692063       -3.4270822234
      33        2.2793358198        2.2793358198       -3.3471394791
guidesymcheck> suggest replacing atom       33 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3112 E=     -121.0783207556 steps=   62 RMS= 0.47674E-02                               t=      195.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3113 E=     -120.9516310721 steps=   95 RMS= 0.67471E-02                               t=      195.7
guidesymcheck> mean and sd:         0.4639219524        0.4280460564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.0567300005        2.8215990926       -3.4215571936
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3114 E=    -120.705525513304     steps=   70 RMS= 0.67984E-02 Markov E=    -121.077875130675     t=      195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3115 E=    -120.239256034122     steps=  135 RMS= 0.72645E-02 Markov E=    -121.077875130675     t=      195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3116 E=    -120.948348282470     steps=   75 RMS= 0.74031E-02 Markov E=    -121.077875130675     t=      195.9
guidesymopt> initial guidesym value for identity orientation=    -20.17351098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82237292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80297034     iterations=    13 aa    -0.287193        -1.20916        -1.21463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71162712     iterations=    16 aa    -0.740493        -2.43678        0.471094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35853318     iterations=    14 aa    -0.753561        -1.84011       -0.226143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19689477     iterations=    11 aa     -1.96422       -0.832341        0.489529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82237292     iterations=    18 aa     -1.16144         1.80988       -0.166593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53259185     iterations=    10 aa    -0.917320        0.455857E-03     1.66089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94846453     iterations=     7 aa     -1.45361        -2.21292       -0.271233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53259185     iterations=    11 aa    -0.684334        0.450731        0.571422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44970663     iterations=    14 aa      1.82357       -0.675816       -0.179988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28963126     iterations=     7 aa      2.17519        -1.42861         1.65058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20042501     iterations=     9 aa     0.149328        0.108391         2.00867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12286046     iterations=    11 aa     0.512808       -0.158802         1.05825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12286046     iterations=    19 aa      1.09146         2.62639       -0.670243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20883582     iterations=    15 aa    -0.626861E-01   -0.137819E-01    0.285618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30092407     iterations=    17 aa    -0.327662       -0.477379         3.06953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80297034     iterations=    12 aa     -2.10619        0.517145         1.08285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20883582     iterations=     8 aa    -0.697106E-02    0.100493        -3.14857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44970663     iterations=    19 aa     -1.21327       -0.858650E-01    0.507847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56107345     iterations=    14 aa      1.28450       -0.726824         2.91167    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82237292     iterations=    14 aa     0.315393       -0.970876       -0.730399    
guidesymopt> BEST orientation guidesym value     -20.82237292     for aa     0.3153927396       -0.9708760751       -0.7303989832     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9483483     RMS=    0.7403112540E-02
guidesymcheck> mean and sd:         0.4689496420        0.3279029585 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4495198393        0.3048058470 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3802271691        1.4631475528       -3.6944373981
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3117 E=    -120.949030144511     steps=   80 RMS= 0.50451E-02 Markov E=    -120.948348282470     t=      196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3118 E=    -119.907716121655     steps=  147 RMS= 0.77448E-02 Markov E=    -120.949030144511     t=      196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3119 E=    -120.946474629278     steps=   68 RMS= 0.69411E-02 Markov E=    -120.949030144511     t=      196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3120 E=    -120.983144305449     steps=   93 RMS= 0.52545E-02 Markov E=    -120.946474629278     t=      196.1
guidesymopt> initial guidesym value for identity orientation=    -20.32491963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81505336    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88891224     iterations=    12 aa     0.935341       -0.394333        0.807909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26072968     iterations=     7 aa    -0.348067        -1.84758        0.727902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87150062     iterations=    10 aa      1.83529       -0.909887        0.363875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44579112     iterations=     6 aa      2.29989        0.721816        0.750233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14425486     iterations=     7 aa    -0.368129E-02     1.89053         2.12759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81505336     iterations=    10 aa     -2.50928       -0.424815       -0.481879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22507072     iterations=    15 aa     -1.86411         1.01731       -0.586538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57096299     iterations=    14 aa      1.02504       -0.789962         2.66644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81505336     iterations=    13 aa     0.851233E-01    0.714731         1.35012    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14640345     iterations=     7 aa    -0.481674        -1.46753         1.62086    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88891224     iterations=    20 aa      1.15754        0.647748         2.41304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12373681     iterations=    11 aa    -0.787457        0.588506         1.57944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59014290     iterations=    26 aa     -1.11604        -1.31860       -0.602230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36245805     iterations=    25 aa     0.309807         2.44489        0.135462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57411369     iterations=    10 aa      2.12916       -0.370073E-01   -0.893153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57411369     iterations=     8 aa     -1.26580        0.457314        -1.83103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57096299     iterations=    11 aa    -0.289597       -0.860174        0.434159    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88891224     iterations=     7 aa      1.13724        0.164463         1.78351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87150062     iterations=    22 aa     -2.22459        -1.73304        -1.73116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29376207     iterations=    10 aa     -3.11079        -1.01317       -0.425267    
guidesymopt> BEST orientation guidesym value     -20.88891224     for aa      1.137239385        0.1644630383         1.783508217     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9831443     RMS=    0.5254519594E-02
guidesymcheck> mean and sd:         0.4733078041        0.3701675342 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4800994889        0.4007150564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7273207320        2.1566516595       -3.2693021202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3121 E=    -120.247180578352     steps=   85 RMS= 0.65382E-02 Markov E=    -120.983144305449     t=      196.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3122 E=    -120.395065754291     steps=   77 RMS= 0.60531E-02 Markov E=    -120.983144305449     t=      196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3123 E=    -119.557300239187     steps=   64 RMS= 0.53770E-02 Markov E=    -120.983144305449     t=      196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3124 E=    -121.179035509042     steps=  173 RMS= 0.59875E-02 Markov E=    -120.983144305449     t=      196.4
guidesymopt> initial guidesym value for identity orientation=    -20.03869750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42840017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01300920     iterations=    16 aa      2.64736        0.953616         1.91983    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51391204     iterations=    11 aa      1.70739         2.09213         1.18435    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70243930     iterations=    21 aa     -2.53360       -0.183044       -0.575739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64700244     iterations=    12 aa    -0.263747        -1.10708        -1.78570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51842697     iterations=    13 aa      1.21273         2.04311        0.321246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42840017     iterations=    11 aa    -0.674107       -0.899582        0.329146    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70243930     iterations=    11 aa    -0.584885        0.807848         2.73551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35642550     iterations=     9 aa     0.776395         3.17454         1.17088    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20831016     iterations=    19 aa     0.133129        0.108797         1.50377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40455948     iterations=    15 aa     0.498335        -1.02541         1.94256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00806705     iterations=    10 aa      1.88123       -0.660972         1.44492    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70243930     iterations=    12 aa     0.798631       -0.306475        -2.12294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64700244     iterations=    13 aa     -2.01043        0.900382        0.455655    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33934924     iterations=    16 aa     -2.19103       -0.954971         1.56961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28482780     iterations=    12 aa     0.993569         1.06819       -0.779520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08955186     iterations=    10 aa     0.177854        -2.18103        0.514244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95830006     iterations=    14 aa      1.67349        0.713989E-01   -0.647936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97088674     iterations=     9 aa     -1.13311       -0.130260         2.77391    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70243930     iterations=    23 aa     -2.53260        0.916002       -0.866776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28146004     iterations=     7 aa     0.365252E-01   -0.344087       -0.647362    
guidesymopt> BEST orientation guidesym value     -20.70243930     for aa     -2.533602003       -0.1830441053       -0.5757386638     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1790355     RMS=    0.5987529130E-02
guidesymcheck> mean and sd:         0.4628355486        0.3731457055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8923419143        1.8923419143       -2.9954879029
guidesymcheck> mean and sd:         0.4695014343        0.3799875539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3125 E=    -120.356858737577     steps=   78 RMS= 0.60793E-02 Markov E=    -121.179035509042     t=      196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3126 E=    -121.316593880935     steps=   57 RMS= 0.55065E-02 Markov E=    -121.179035509042     t=      196.5
guidesymopt> initial guidesym value for identity orientation=    -19.91612228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29468044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97765335     iterations=    15 aa      1.51532       -0.997113        -1.60234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33866899     iterations=    17 aa     0.250252        -1.23454         1.35512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57868581     iterations=    15 aa     -1.62655         1.35401        0.177562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33866899     iterations=    22 aa     0.729230         1.86320        0.255238    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57868581     iterations=    14 aa     -1.01618         1.86431       -0.272617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33866899     iterations=    12 aa    -0.293898        -1.12985        0.561250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44397481     iterations=    12 aa      2.43214        0.750663        0.911685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33866899     iterations=    14 aa      2.06001        -1.91135        -1.79238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84367337     iterations=    14 aa      2.19698        0.245162       -0.139612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44397481     iterations=    13 aa    -0.338456E-01    0.909991        -1.58788    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18083714     iterations=     8 aa     -1.79098        0.446484         2.11632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18083714     iterations=    10 aa      1.34071        -1.32830         1.16872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46649162     iterations=    11 aa     0.414295        0.511987       -0.573005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29900351     iterations=     7 aa     -1.93836        0.299615         1.13949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33866899     iterations=    12 aa     0.784360         1.83788        0.216322    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82624247     iterations=    11 aa     0.382661        0.620302        0.511796    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82624247     iterations=    17 aa    -0.801478E-01    0.823887         1.74497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29900351     iterations=     9 aa      1.64145        0.778493         2.26450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33866899     iterations=    17 aa      1.14426         1.63075       -0.524050E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96165564     iterations=     5 aa      1.36569        0.361340       -0.584145    
guidesymopt> BEST orientation guidesym value     -20.82624247     for aa    -0.8014784731E-01    0.8238872249         1.744970624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3165939     RMS=    0.5506455994E-02
guidesymcheck> mean and sd:         0.4648583312        0.3989532334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.0875296424        2.0875296424       -3.4065379098
guidesymcheck> mean and sd:         0.4273111194        0.3446381235 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7840066304        1.9463626650       -3.0460753804
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3127 E=    -120.305220688688     steps=  111 RMS= 0.69932E-02 Markov E=    -121.316593880935     t=      196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3128 E=    -120.721708445828     steps=  181 RMS= 0.57280E-02 Markov E=    -121.316593880935     t=      196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.2879113        -121.2807054    
 Qu       3129 E=    -121.287911332629     steps=   51 RMS= 0.76219E-02 Markov E=    -121.316593880935     t=      196.8
guidesymopt> initial guidesym value for identity orientation=    -19.79384781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26014573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05189643     iterations=     9 aa     0.201999         2.86520        0.208079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85188432     iterations=     8 aa     -1.62816        0.633781E-01    -1.21716    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81736673     iterations=    19 aa    -0.952789        -2.24546        0.384054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38561411     iterations=    14 aa    -0.778794       -0.451477        -1.15948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16723568     iterations=     8 aa     -1.11728       -0.514627        0.979517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38451158     iterations=     9 aa     -1.09204        0.398604        -2.83382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38561411     iterations=     9 aa      2.26277        0.879496       -0.764317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55757590     iterations=    17 aa      2.86649         1.14694        -1.62995    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18201885     iterations=     9 aa    -0.689714         1.64051       -0.291403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28374355     iterations=    13 aa      2.07678       -0.627444         1.76969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55757590     iterations=    11 aa    -0.370563        -1.16709        -1.88150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55757590     iterations=     7 aa     0.359977E-01     2.24804       -0.872757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42045398     iterations=    12 aa     0.274236        0.945788        -2.17845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38561411     iterations=    14 aa    -0.240769       -0.814324        0.260899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77211041     iterations=    12 aa     -1.66533       -0.132272        0.879405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28374355     iterations=     9 aa      1.90124       -0.848545         1.62633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74777940     iterations=     7 aa    -0.899931         1.86186        -1.17489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30865893     iterations=    17 aa    -0.451152E-01    0.679514        0.989961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30999734     iterations=     9 aa      2.42146       -0.283457       -0.796376    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81736673     iterations=     9 aa     -2.00224        -1.33807       -0.150009    
guidesymopt> BEST orientation guidesym value     -20.81736673     for aa    -0.9527887961        -2.245459167        0.3840539087     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2879113     RMS=    0.7621894648E-02
guidesymcheck> mean and sd:         0.4305623871        0.3806176651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.0781340788        2.0781340788       -3.2367620608
guidesymcheck> mean and sd:         0.4683885183        0.4633916016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.8606442433        3.8225571197       -3.4555206063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3130 E=    -121.316586714258     steps=   57 RMS= 0.59310E-02 Markov E=    -121.287911332629     t=      196.8
guidesymopt> initial guidesym value for identity orientation=    -19.70443536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39676363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98112565     iterations=     9 aa      1.96146        0.386862         1.96746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02708502     iterations=     8 aa     0.581171        -2.38848         1.79111    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44446318     iterations=    14 aa      1.50967        -1.79737       -0.190300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24698861     iterations=    16 aa      2.05104        -1.74421        -1.76555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00416521     iterations=     6 aa     -2.37655        0.685336       -0.213616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12309334     iterations=    10 aa      1.88403         1.53270        -1.04297    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46922604     iterations=    13 aa     0.785604       -0.629235        0.364934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31625215     iterations=    13 aa     -1.55006        0.768536         1.81697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90732745     iterations=     8 aa     0.698011E-01    -1.91531         1.41081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28905871     iterations=    11 aa    -0.250217       -0.981746        0.734112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12010322     iterations=     8 aa    -0.928755       -0.212326         2.62853    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90774627     iterations=    22 aa     -2.14623        -1.05622       -0.279568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12319864     iterations=     9 aa      2.95821       -0.243471       -0.408833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44446318     iterations=    12 aa    -0.786521        0.237653        0.730083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28488708     iterations=    16 aa     -1.62035         1.08050        0.558659    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90774627     iterations=    26 aa     0.383251        0.678547        0.580796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96884548     iterations=     9 aa    -0.322795        -2.04302         1.67384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28138619     iterations=    12 aa      1.66513        0.983397         2.39055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12319864     iterations=     8 aa      2.74781        0.889348       -0.285447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44446318     iterations=    13 aa     0.120999        0.943602        -1.90959    
guidesymopt> BEST orientation guidesym value     -20.90774627     for aa     -2.146232243        -1.056220447       -0.2795684905     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3165867     RMS=    0.5930964733E-02
guidesymcheck> mean and sd:         0.4373389337        0.4288305572 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.6255743864        2.6255743864       -3.0489757583
guidesymcheck> mean and sd:         0.4729534885        0.4973604263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.0935766587        4.0085402294       -3.4143290956
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3131 E=    -121.062292738289     steps=   86 RMS= 0.76949E-02 Markov E=    -121.316586714258     t=      196.9
guidesymopt> initial guidesym value for identity orientation=    -19.60997956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34212617    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87957315     iterations=    13 aa     0.494235         2.21680         2.24022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25987649     iterations=    14 aa    -0.831321       -0.315907       -0.645298    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63788019     iterations=    20 aa    -0.598658         1.15095         2.55383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35867293     iterations=    12 aa     0.346830        -2.43050       -0.712458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95658535     iterations=     7 aa     0.507852       -0.841126        0.770870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12502191     iterations=    10 aa     -1.97390        0.303697         2.18269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47694912     iterations=     7 aa     0.309268         2.49228        -1.10677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93017135     iterations=     7 aa     0.211112        0.251968       -0.937574E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87957315     iterations=    13 aa    -0.121007E-01     1.98167        -1.94043    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79005107     iterations=     9 aa     -2.46770        0.768627       -0.940562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36588393     iterations=     8 aa     0.601159        -1.10837       -0.449687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34212617     iterations=    13 aa     0.161526         2.25109        0.669230    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79005107     iterations=    25 aa     0.590864        -2.52172        0.948701    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79005107     iterations=    16 aa     0.504533        0.619321        0.271443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09388539     iterations=     8 aa     0.512021        0.644516        -2.08644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34212617     iterations=    24 aa    -0.768828       -0.600462       -0.434455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36588393     iterations=    10 aa      1.35118       -0.101412         1.26739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76863424     iterations=     9 aa     0.257519       -0.476991        -1.26925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36588393     iterations=    12 aa     0.618683        -1.09689       -0.421052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86405405     iterations=     7 aa     -1.14832       -0.838204         2.02756    
guidesymopt> BEST orientation guidesym value     -20.79005107     for aa     -2.467701742        0.7686269156       -0.9405623124     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0622927     RMS=    0.7694939518E-02
guidesymcheck> mean and sd:         0.4696783719        0.4790525860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.0717758198        3.0717758198       -3.0551494272
guidesymcheck> mean and sd:         0.5006381328        0.5151104545 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.0436219045        4.0476049361       -3.2837372292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3132 E=    -121.316504478366     steps=   58 RMS= 0.72268E-02 Markov E=    -121.062292738289     t=      197.0
guidesymopt> initial guidesym value for identity orientation=    -19.61287856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36931886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89411903     iterations=    20 aa    -0.833943        0.884412         2.92141    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89411903     iterations=    12 aa     0.604065        0.507278       -0.857678E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46656007     iterations=    13 aa    -0.392995       -0.783331        0.729216E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27540770     iterations=     9 aa    -0.828793         1.30214        0.950625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43183964     iterations=    10 aa    -0.797425        0.148693        0.880608    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89411903     iterations=    21 aa     0.470640        0.638490        0.363441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43183964     iterations=    16 aa    -0.622919        -2.57674        -1.00336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92089203     iterations=     9 aa      1.92146       -0.598967        0.284713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92815768     iterations=     9 aa      1.86131       -0.245561        -2.03414    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89411903     iterations=    23 aa     0.894688       -0.185042        -1.78325    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89411903     iterations=    15 aa     -2.48632        0.654144       -0.900703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35372012     iterations=    26 aa     -2.30833        -1.27221         1.39326    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89411903     iterations=    11 aa     -2.49662        0.311523       -0.798698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31656385     iterations=    13 aa    -0.356961        -1.31580        -1.37998    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89411903     iterations=    14 aa     0.879352       -0.623945        -2.53461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19726079     iterations=    10 aa      1.73564       -0.989388       -0.537422    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89411903     iterations=     7 aa    -0.917489E-01    0.903372         1.74715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35372012     iterations=    18 aa      1.18342        0.340841         2.12056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45204470     iterations=    11 aa     0.953680        0.766116E-02     1.05655    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89411903     iterations=    31 aa     0.896827       -0.206916        -1.82542    
guidesymopt> BEST orientation guidesym value     -20.89411903     for aa     -2.496620029        0.3115226193       -0.7986983760     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3165045     RMS=    0.7226798905E-02
guidesymcheck> mean and sd:         0.4743797906        0.5039545026 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.2005238103        3.2005238103       -3.0510920946
guidesymcheck> mean and sd:         0.5043592951        0.5555964663 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        2.2038118255        2.3525957417       -3.4790335659
      61        3.3061078744        4.3255953383       -3.4180163636
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3133 E=     -120.6534239292 steps=   93 RMS= 0.69780E-02                               t=      197.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3134 E=     -120.3494686241 steps=   62 RMS= 0.63690E-02                               t=      197.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3135 E=    -120.009546600738     steps=   85 RMS= 0.66485E-02 Markov E=    -121.316504478366     t=      197.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3136 E=    -120.357611440389     steps=   68 RMS= 0.76689E-02 Markov E=    -121.316504478366     t=      197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3137 E=    -121.316421082988     steps=   50 RMS= 0.75205E-02 Markov E=    -121.316504478366     t=      197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3138 E=    -120.659103358939     steps=   66 RMS= 0.68159E-02 Markov E=    -121.316421082988     t=      197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3139 E=    -121.316608594523     steps=   56 RMS= 0.75007E-02 Markov E=    -121.316421082988     t=      197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3140 E=    -120.527980118938     steps=   71 RMS= 0.69833E-02 Markov E=    -121.316608594523     t=      197.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3141 E=    -121.287852038094     steps=   61 RMS= 0.51840E-02 Markov E=    -121.316608594523     t=      197.4
guidesymopt> initial guidesym value for identity orientation=    -19.66099366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29652084    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86020758     iterations=    14 aa     0.963622        -2.49599         1.01532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85554330     iterations=     8 aa    -0.243809        0.379564        -1.32198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38937185     iterations=    17 aa      1.63249        -1.72486       -0.130947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40568550     iterations=    11 aa      1.04065       -0.642212         2.65744    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86020758     iterations=    23 aa     -2.04793        -1.20482       -0.206587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93009726     iterations=     7 aa      2.41724        -1.92285        0.522639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00736328     iterations=     8 aa      2.86631        0.526965       -0.323048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17383700     iterations=    25 aa     -2.23180       -0.959560         1.67825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17968263     iterations=    13 aa     0.533670         2.47477         1.68029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75777257     iterations=     6 aa     0.738148        -2.63647        -1.40750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41461035     iterations=    12 aa      1.11296       -0.108078         1.29275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41461035     iterations=    18 aa     -1.00562         1.87263       -0.316724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29661706     iterations=    12 aa      1.88062       -0.782019         1.69739    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86020758     iterations=    10 aa    -0.714904        0.889636         2.78850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18281290     iterations=    11 aa      1.45218        0.404394         1.84249    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86020758     iterations=    20 aa    -0.716354        -2.31654        0.495800    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86020758     iterations=    12 aa     0.841638       -0.738959        -2.72832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40568550     iterations=     9 aa     0.700839         2.17771        0.127843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40568550     iterations=    11 aa      1.98497         1.26851       -0.579180    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86020758     iterations=    12 aa     -2.24856         1.63411        -1.11319    
guidesymopt> BEST orientation guidesym value     -20.86020758     for aa     0.9636217424        -2.495987582         1.015322974     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2878520     RMS=    0.5183994944E-02
guidesymcheck> mean and sd:         0.4527245037        0.4781037216 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.9122922675        2.9122922675       -3.2349703665
guidesymcheck> mean and sd:         0.4983563884        0.5688097558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.4450274637        4.5643825917       -3.4569264908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3142 E=    -120.398301521058     steps=  117 RMS= 0.57616E-02 Markov E=    -121.287852038094     t=      197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3143 E=    -120.167084734445     steps=   96 RMS= 0.76805E-02 Markov E=    -121.287852038094     t=      197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3144 E=    -120.418900989270     steps=  100 RMS= 0.76948E-02 Markov E=    -121.287852038094     t=      197.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3145 E=    -120.130905820117     steps=   60 RMS= 0.69124E-02 Markov E=    -121.287852038094     t=      197.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3146 E=    -121.109805382690     steps=   83 RMS= 0.67409E-02 Markov E=    -121.287852038094     t=      197.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3147 E=    -120.080007400518     steps=  112 RMS= 0.63160E-02 Markov E=    -121.287852038094     t=      197.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3148 E=    -121.315855620165     steps=   54 RMS= 0.78969E-02 Markov E=    -121.287852038094     t=      197.7
guidesymopt> initial guidesym value for identity orientation=    -19.75836320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40030588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40576491     iterations=    11 aa     0.745306E-01    0.915368        -1.81462    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44640386     iterations=    15 aa    -0.724767       -0.502480       -0.975798    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44640386     iterations=    18 aa     0.520531       -0.845608         1.85486    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30888558     iterations=    20 aa     -2.09079         1.31341       -0.982777    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48184316     iterations=    11 aa      1.14406         1.03690         2.79326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12546928     iterations=     7 aa     0.458838         1.11082        -1.73269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97494946     iterations=     8 aa    -0.368577        -3.12450        0.339272    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92646266     iterations=     7 aa      1.22759        -2.43155         1.07638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40576491     iterations=    15 aa    -0.740769        0.301678        0.569440    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92646266     iterations=     9 aa     -2.50402        0.254264       -0.779145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44640386     iterations=    13 aa    -0.113807       -0.850102        0.584449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33487743     iterations=    19 aa     -2.24703       -0.840688         1.63307    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92646266     iterations=    15 aa     0.397726        0.684511        0.557732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40576491     iterations=     7 aa    -0.879016       -0.435457         2.15007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09799585     iterations=     8 aa    -0.387271        0.242846        -3.08694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44640386     iterations=    13 aa     0.607077E-01   -0.878781        0.962571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48184316     iterations=    16 aa    -0.604424         2.08782       -0.496217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35241724     iterations=     9 aa      1.17994         1.12531        -1.24802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35241724     iterations=     9 aa    -0.241643E-01     1.49399        0.606676E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35241724     iterations=     7 aa    -0.714724         1.37260        0.803507    
guidesymopt> BEST orientation guidesym value     -20.92646266     for aa     0.3977263462        0.6845108208        0.5577324955     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3158556     RMS=    0.7896920390E-02
guidesymcheck> mean and sd:         0.4888756741        0.5359807495 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        2.1310835361        2.1310835361       -3.4785598594
      61        3.1830400087        3.1830400087       -3.4154838511
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3149 E=     -120.6533530398 steps=   98 RMS= 0.74123E-02                               t=      197.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3150 E=     -120.3487810510 steps=   63 RMS= 0.75641E-02                               t=      197.9
guidesymcheck> mean and sd:         0.4521656002        0.4696583826 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.9207002210        3.0131292536       -2.9941088548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3151 E=    -119.722767301637     steps=  113 RMS= 0.63762E-02 Markov E=    -121.315855620165     t=      197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3152 E=    -120.183087049648     steps=  122 RMS= 0.58162E-02 Markov E=    -121.315855620165     t=      198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3153 E=    -119.318537936464     steps=  107 RMS= 0.68484E-02 Markov E=    -121.315855620165     t=      198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3154 E=    -121.316749181575     steps=   66 RMS= 0.66724E-02 Markov E=    -121.315855620165     t=      198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3155 E=    -121.061873568136     steps=   52 RMS= 0.55042E-02 Markov E=    -121.316749181575     t=      198.1
guidesymopt> initial guidesym value for identity orientation=    -19.72655228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35283952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95719935     iterations=     8 aa     -2.37528       -0.854750        0.348388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09869948     iterations=    12 aa      2.32952         1.31112         1.51726    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35283952     iterations=    21 aa    -0.238264        0.814437        -1.08130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91813954     iterations=     8 aa    -0.897294         1.49577        -1.22136    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41352838     iterations=    14 aa      2.44273         1.53434        -1.60301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96292836     iterations=     8 aa      1.60056        0.571397E-01    -2.34848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30230295     iterations=    16 aa     -2.07926       -0.359827         1.31844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97651341     iterations=    10 aa      1.17829       -0.655625       -0.154104E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29430893     iterations=    16 aa    -0.858911       -0.380096       -0.908079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32502115     iterations=    10 aa      1.84623         1.35000       -0.536234E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35283952     iterations=    13 aa      2.43592        0.840314        0.948747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34432025     iterations=    10 aa     -1.56565        0.844881         1.72054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32502115     iterations=    16 aa    -0.860561       -0.200322       -0.850766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07378297     iterations=    14 aa    -0.582670        -2.66271        -1.87806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81990624     iterations=    10 aa    -0.752245        0.722256         1.81385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30230295     iterations=     6 aa      1.10238       -0.672637        0.485630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88492361     iterations=     7 aa     -1.28714        0.449692        -1.03921    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.41352838     iterations=    15 aa     0.393441         2.27100        -1.01214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35283952     iterations=    13 aa     -1.29240        -2.41820        -1.13850    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71265597     iterations=    10 aa    -0.319101        0.941881         2.16541    
guidesymopt> BEST orientation guidesym value     -20.71265597     for aa    -0.3191012788        0.9418814203         2.165409878     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0618736     RMS=    0.5504243998E-02
guidesymcheck> mean and sd:         0.4985256560        0.5133466347 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        2.0388966864        2.0388966864       -3.5343975129
      61        3.0582702419        3.0582702419       -3.2819443334
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3156 E=     -120.0396728140 steps=   63 RMS= 0.72562E-02                               t=      198.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3157 E=     -120.5017067224 steps=   68 RMS= 0.76875E-02                               t=      198.2
guidesymcheck> mean and sd:         0.4773176320        0.4929282516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        3.0926332796        3.2832208033       -2.8235834736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3158 E=    -119.441329860581     steps=   76 RMS= 0.54888E-02 Markov E=    -121.061873568136     t=      198.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3159 E=    -119.675935304794     steps=  109 RMS= 0.68788E-02 Markov E=    -121.061873568136     t=      198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3160 E=    -121.062212670040     steps=   72 RMS= 0.55677E-02 Markov E=    -121.061873568136     t=      198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3161 E=    -120.914377610641     steps=   86 RMS= 0.77339E-02 Markov E=    -121.062212670040     t=      198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3162 E=    -119.860153207618     steps=  173 RMS= 0.62238E-02 Markov E=    -121.062212670040     t=      198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3163 E=    -121.062518632003     steps=   85 RMS= 0.61840E-02 Markov E=    -121.062212670040     t=      198.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3164 E=    -121.061209951267     steps=   64 RMS= 0.75561E-02 Markov E=    -121.062518632003     t=      198.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3165 E=    -120.841967372410     steps=  139 RMS= 0.73574E-02 Markov E=    -121.061209951267     t=      198.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3166 E=    -121.061226631098     steps=   80 RMS= 0.69810E-02 Markov E=    -121.061209951267     t=      198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3167 E=    -121.025682212655     steps=   79 RMS= 0.76259E-02 Markov E=    -121.061226631098     t=      198.8
guidesymopt> initial guidesym value for identity orientation=    -19.79600947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58019325    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60488625     iterations=    24 aa     -1.10405        0.339576        -2.21195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55653531     iterations=    14 aa     0.988795         1.23098        -1.05114    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64441766     iterations=    16 aa     -2.26498        0.623426E-01    0.919788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04437785     iterations=     6 aa     0.428035        0.793355       -0.892999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58019325     iterations=    17 aa    -0.838936       -0.520282E-01     1.43368    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64441766     iterations=    14 aa     0.860690       -0.577243        0.436887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15317389     iterations=     9 aa    -0.453426         2.90101        0.341435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58019325     iterations=    29 aa      2.31416       -0.677945        0.387307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22303981     iterations=    21 aa     0.870348        -1.79668        -1.69507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22714988     iterations=    10 aa      1.21506         1.09812        0.915836    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15317389     iterations=    11 aa      2.72808        -1.30999       -0.433052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04192898     iterations=     9 aa    -0.254221       -0.923188       -0.803051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30143366     iterations=     9 aa     0.189788         2.52440         1.80941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07457495     iterations=     8 aa     -1.75665        0.630065        -2.40148    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64441766     iterations=    12 aa    -0.858913        -1.11781        -2.46074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39151056     iterations=     6 aa      2.21821         1.77892         1.57544    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75950037     iterations=    25 aa     -1.05905         1.18801        -3.48775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55653531     iterations=    13 aa    -0.410382         1.44675        0.476949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29072156     iterations=    10 aa      1.58947        0.409683        0.741970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55950207     iterations=    15 aa     0.548304        -1.04541       -0.685640    
guidesymopt> BEST orientation guidesym value     -20.75950037     for aa     -1.059051479         1.188008111        -3.487753912     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0256822     RMS=    0.7625939449E-02
guidesymcheck> mean and sd:         0.4986813879        0.4613675650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.4948406365        2.4948406365       -3.0827975102
guidesymcheck> mean and sd:         0.4799804325        0.4206306218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.0082685090        4.5031091455       -3.0827975102
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3168 E=    -120.238332248573     steps=  151 RMS= 0.74977E-02 Markov E=    -121.025682212655     t=      198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3169 E=    -121.004066788950     steps=   51 RMS= 0.68639E-02 Markov E=    -121.025682212655     t=      199.0
guidesymopt> initial guidesym value for identity orientation=    -19.74127269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07603210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23612693     iterations=    10 aa    -0.578277         1.68119        -1.54677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23747518     iterations=     9 aa      1.83453        0.592798        0.487043    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46960264     iterations=    21 aa     0.217736        0.909071        -2.09168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56629093     iterations=    12 aa      1.18653        0.249097         1.79439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50657104     iterations=    10 aa     -1.72318        -1.30703       -0.430152E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29033652     iterations=    11 aa      1.14786        -2.22355        0.741123E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70781603     iterations=    27 aa      2.01735        0.425220         3.84731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29033652     iterations=     8 aa     -1.23294        -2.34475       -0.672612    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70781603     iterations=    18 aa     -2.32133         1.57748         1.16655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93791834     iterations=    11 aa     -1.00342        0.472351         2.15656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46960264     iterations=     8 aa    -0.419047        0.649394       -0.574455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46960264     iterations=    13 aa     -3.25032       -0.931716        -1.12025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23665919     iterations=    12 aa    -0.243993        0.332622       -0.203146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20698719     iterations=     7 aa     -2.57564        -1.17202       -0.204905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23665919     iterations=     8 aa     -2.52008        -1.83668       -0.647630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14672974     iterations=     8 aa     0.190509       -0.603015E-01    0.454296E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56629093     iterations=    10 aa     -1.93874        0.898497        0.428397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46960264     iterations=    10 aa    -0.466735        -2.57641       -0.911578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23747518     iterations=     8 aa     0.818127        -2.06890        -1.45308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07115062     iterations=    17 aa     -2.10350        0.709563       -0.638522    
guidesymopt> BEST orientation guidesym value     -20.70781603     for aa      2.017353695        0.4252201190         3.847307848     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0040668     RMS=    0.6863885393E-02
guidesymcheck> mean and sd:         0.5106605442        0.4785702380 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.1262657613        2.1262657613       -3.4104241164
      54        2.2826304159        2.2826304159       -3.1230054420
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3170 E=     -119.9319105580 steps=   39 RMS= 0.68135E-02                               t=      199.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3171 E=     -120.6522470126 steps=   69 RMS= 0.59292E-02                               t=      199.1
guidesymcheck> mean and sd:         0.4750798718        0.4187673538 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.8639877614        3.9902535227       -3.2864643505
      54        1.9332910433        4.2159214592       -3.0859669848
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3172 E=     -120.3638954085 steps=  101 RMS= 0.70281E-02                               t=      199.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3173 E=     -120.4678358198 steps=  101 RMS= 0.62239E-02                               t=      199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3174 E=    -119.852317348117     steps=  117 RMS= 0.55403E-02 Markov E=    -121.004066788950     t=      199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3175 E=    -119.576213645124     steps=  115 RMS= 0.66127E-02 Markov E=    -121.004066788950     t=      199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3176 E=    -120.127149111591     steps=   80 RMS= 0.64748E-02 Markov E=    -121.004066788950     t=      199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3177 E=    -120.266329886142     steps=  122 RMS= 0.60707E-02 Markov E=    -121.004066788950     t=      199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3178 E=    -119.875246575938     steps=  135 RMS= 0.47337E-02 Markov E=    -121.004066788950     t=      199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3179 E=    -120.191057308774     steps=  100 RMS= 0.58278E-02 Markov E=    -121.004066788950     t=      199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3180 E=    -120.487843570958     steps=  108 RMS= 0.70986E-02 Markov E=    -121.004066788950     t=      199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3181 E=    -120.532222792653     steps=   86 RMS= 0.79731E-02 Markov E=    -121.004066788950     t=      199.7
guidesymopt> initial guidesym value for identity orientation=    -19.87204380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37304416    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44317085     iterations=    15 aa    -0.983655       -0.376987        -1.45133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18303268     iterations=     9 aa     -1.15838        -2.38445       -0.631954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30623349     iterations=     9 aa      1.66429       -0.853331       -0.812987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37304416     iterations=    11 aa      1.94830        -1.02213        0.296428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30623349     iterations=    23 aa     -1.25053        0.671566       -0.995133    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87560640     iterations=    10 aa      1.05257        0.822998E-02    -1.20430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01325213     iterations=     9 aa     -1.93439        -1.55972       -0.929144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51744392     iterations=    15 aa      1.05558        -1.39527        0.991812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65290229     iterations=    11 aa      2.04744         1.83777        -1.54697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37304416     iterations=    11 aa     -1.05240       -0.311784E-01     1.42099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38484794     iterations=     9 aa    -0.165507E-01     1.17522        -1.41687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19794381     iterations=    15 aa     -1.89035        -1.15246        0.480251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36146315     iterations=    12 aa     0.486140E-01    0.828940        -1.71166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72800288     iterations=    10 aa     0.615018E-01    -1.08535        -1.68651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40570061     iterations=    10 aa    -0.590715       -0.558458       -0.657389    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87560640     iterations=    10 aa     -2.03410       -0.781362       -0.345041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06351781     iterations=    10 aa    -0.877836E-01   -0.269488        -2.82803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30623349     iterations=    12 aa      1.73813       -0.590992       -0.610487    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87560640     iterations=    10 aa     0.905545        -1.19287        -2.79712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44317085     iterations=    15 aa     -1.28092        0.323936        -2.52312    
guidesymopt> BEST orientation guidesym value     -20.87560640     for aa     0.9055448201        -1.192873143        -2.797115812     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5322228     RMS=    0.7973130211E-02
guidesymcheck> mean and sd:         0.4615388587        0.4469249721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.9164266148        2.9164266148       -3.1717636019
guidesymcheck> mean and sd:         0.4771995544        0.4961945319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        3.4472842099        6.3637108248       -3.1717636019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3182 E=    -120.447290525499     steps=  152 RMS= 0.73029E-02 Markov E=    -120.532222792653     t=      199.8
guidesymopt> initial guidesym value for identity orientation=    -19.91464221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46473207    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46473207     iterations=    13 aa     -1.25807       -0.374018         1.95407    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60571787     iterations=     7 aa     0.901574       -0.643626E-01    -1.47812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16109785     iterations=    16 aa      3.17786       -0.637325        0.446904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12313058     iterations=     5 aa     0.854219         1.45221        -1.22022    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60571787     iterations=    13 aa     0.856506       -0.822098        -2.72956    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68137771     iterations=    16 aa     -2.24753        0.673682       -0.955867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39642129     iterations=    13 aa     -1.25067        0.318704        -2.04876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21504413     iterations=     7 aa     0.454057        -1.34844        -2.39032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45355354     iterations=    12 aa    -0.893129E-01     2.36914         1.02001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48850914     iterations=     9 aa     -1.34463         1.67067       -0.182124    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68137771     iterations=     6 aa    -0.853393        -2.08012        0.668333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48850914     iterations=    12 aa     -1.13309         1.83535       -0.326851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30896776     iterations=    15 aa     0.894389         2.02387         2.26558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09669261     iterations=     9 aa     0.366208       -0.660547        -2.64642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05325471     iterations=    19 aa      1.99395       -0.120589        -1.36183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21504413     iterations=     7 aa      1.00940       -0.439811       -0.951105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20081311     iterations=     8 aa    -0.850280       -0.738190        0.647904    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68137771     iterations=    13 aa     -2.22494        0.832906        -1.01955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94532346     iterations=    14 aa      1.50981         1.56329         1.48238    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68137771     iterations=    11 aa    -0.233507         1.19690         2.12591    
guidesymopt> BEST orientation guidesym value     -20.68137771     for aa     -2.224944046        0.8329062153        -1.019545315     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4472905     RMS=    0.7302850138E-02
guidesymcheck> mean and sd:         0.4750327648        0.4676315646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.1159678235        3.1159678235       -3.2010688438
guidesymcheck> mean and sd:         0.4773456579        0.3715315443 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3183 E=    -120.061451651575     steps=  124 RMS= 0.72079E-02 Markov E=    -120.447290525499     t=      199.9
guidesymopt> initial guidesym value for identity orientation=    -19.78331517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36163584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37752643     iterations=    12 aa      2.28022        -1.14493        -1.05291    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71006743     iterations=    13 aa     0.116866        -2.40138         1.05739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37752643     iterations=     9 aa    -0.840387       -0.266071       -0.618339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15356301     iterations=    10 aa    -0.123725        0.630738       -0.582637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17749119     iterations=     5 aa     0.926668       -0.750512        -1.47128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36163584     iterations=    10 aa    -0.408611       -0.882477        -1.68086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15262518     iterations=     8 aa    -0.366343        -1.39156       -0.120668    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97624956     iterations=    10 aa      1.62420         1.05366        0.503203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90357456     iterations=    13 aa     -1.87926        -1.46889       -0.962134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07228935     iterations=     8 aa     0.480389        0.357924        -1.26955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89627719     iterations=     7 aa    -0.316095       -0.123281        -2.87837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92070678     iterations=     7 aa    -0.280331        0.259872        -2.69598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07228935     iterations=     9 aa      1.97084        -1.97029        0.698065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93440881     iterations=     8 aa     0.998173E-01     1.77951         2.15328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36163584     iterations=    11 aa     -2.38525        0.582531        0.846745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15262518     iterations=    12 aa     0.462374        -1.41635        0.815432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36163584     iterations=    28 aa     -2.50933        0.226924        0.969894    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97624956     iterations=     8 aa      1.01269        -2.12493        -1.62746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88078716     iterations=     7 aa    -0.524858        -1.72859         1.18034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99861082     iterations=     8 aa      1.64156        0.227099        0.109187    
guidesymopt> BEST orientation guidesym value     -20.71006743     for aa     0.1168657330        -2.401375803         1.057386579     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0614517     RMS=    0.7207912107E-02
guidesymcheck> mean and sd:         0.4508631807        0.4288011276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.8973570919        2.8973570919       -2.8687608807
guidesymcheck> mean and sd:         0.4615862425        0.4097096102 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7086006300        1.8137235030       -3.6094703709
      61        1.8717204850        2.6937257554       -3.1466831760
guidesymcheck> suggest replacing atom       61 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3184 E=     -120.1683766655 steps=  140 RMS= 0.58783E-02                               t=      200.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3185 E=     -119.9809010680 steps=  100 RMS= 0.76697E-02                               t=      200.1
guidesymcheck> new minimum improves the energy from     -120.0614517     to     -120.1683767    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3186 E=    -119.672513457675     steps=   94 RMS= 0.64028E-02 Markov E=    -120.168376665545     t=      200.1
guidesymopt> initial guidesym value for identity orientation=    -19.36368028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.58908393    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.63129650     iterations=    16 aa     -2.64252        -1.22273        0.725568    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.94414006     iterations=    10 aa     0.640560         2.44135        0.820585E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27587754     iterations=    11 aa      1.89630        -2.17672        -1.30427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79882443     iterations=    15 aa    -0.370361        -1.88122         2.08753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21694941     iterations=    14 aa     -1.13272       -0.120446         1.48714    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.27587754     iterations=     8 aa    -0.678513       -0.512730       -0.190444    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.27587754     iterations=    15 aa      1.79523         1.42783       -0.793636E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12660499     iterations=    10 aa    -0.118651         2.17287       -0.802631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62069022     iterations=     9 aa     -1.89600        -2.33421       -0.586551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82523357     iterations=     6 aa     -1.56932        0.304453        0.112704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21694941     iterations=     6 aa     -1.13541       -0.662117         2.21656    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.27980909     iterations=     9 aa     0.141936        0.831897        -1.73669    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.27980909     iterations=    15 aa    -0.762699        0.167332         1.15952    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.27980909     iterations=    14 aa      2.52008       -0.172267        0.667760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82500125     iterations=    10 aa    -0.620270        0.884601         2.55426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72251271     iterations=     8 aa      1.42506        -1.26163         2.36946    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.28107997     iterations=    13 aa     0.858667        -2.40313         1.34555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74942346     iterations=     8 aa      1.92597        0.298636        -2.11253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82523357     iterations=     7 aa      1.27434       -0.920924       -0.571372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88359356     iterations=    14 aa    -0.805031         1.94575       -0.365393E-01
guidesymopt> BEST orientation guidesym value     -20.28107997     for aa     0.8586667339        -2.403129124         1.345545575     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.1683767     RMS=    0.6402789222E-02
guidesymcheck> mean and sd:         0.4529805754        0.3733622890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.5501869431        2.5501869431       -2.3941973770
guidesymcheck> mean and sd:         0.4981200270        0.4028116674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8432539146        3.1634203235       -3.0034414122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3187 E=    -120.127728742612     steps=   93 RMS= 0.63996E-02 Markov E=    -120.168376665545     t=      200.2
guidesymopt> initial guidesym value for identity orientation=    -19.55152163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35166274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44463616     iterations=     8 aa      1.55967         1.98229        -1.48937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32611305     iterations=    12 aa     0.515236        -1.06326         2.43769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32611305     iterations=    17 aa     -1.46112         2.32573         1.28235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20156323     iterations=     7 aa     -2.00309        -1.34731         1.31513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32611305     iterations=    16 aa     0.713797        -1.05087         2.68609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32611305     iterations=    10 aa    -0.889607       -0.199095       -0.877870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32611305     iterations=    12 aa    -0.539242         2.47733         1.06082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32611305     iterations=    14 aa    -0.407906       -0.806871        0.768840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90904150     iterations=     9 aa      1.89146        0.257130        -2.12751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79360429     iterations=    12 aa    -0.403938        0.821814        0.681041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39793835     iterations=    13 aa     0.775481        0.613242        0.468465E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44463616     iterations=     8 aa     0.126416         2.18680       -0.905872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32611305     iterations=     7 aa    -0.435604       -0.787461        0.699588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87125777     iterations=    15 aa      1.30578         1.07855        -1.14102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00085262     iterations=    10 aa     0.704214        -1.47852        -1.38941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42405230     iterations=    11 aa    -0.648771        0.398951        0.506048    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.44463616     iterations=    14 aa     -2.20653        0.141391        0.965525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35166274     iterations=    16 aa     -1.12162       -0.226683         1.71557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00871928     iterations=     8 aa     -1.07928        -2.45459        0.195639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77941184     iterations=    12 aa     -2.77476        0.141670        0.191563    
guidesymopt> BEST orientation guidesym value     -20.44463616     for aa     -2.206528605        0.1413909550        0.9655253047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1277287     RMS=    0.6399645964E-02
guidesymcheck> mean and sd:         0.4708820715        0.4182023349 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.7716618861        2.7716618861       -2.4523717261
guidesymcheck> mean and sd:         0.5125261556        0.4905219926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.9982416640        5.7699035501       -2.4523717261
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3188 E=    -120.158433294331     steps=   71 RMS= 0.75154E-02 Markov E=    -120.127728742612     t=      200.3
guidesymopt> initial guidesym value for identity orientation=    -19.62271507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38910683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14507799     iterations=    10 aa     0.381533E-01    0.793435         1.84382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22265908     iterations=     8 aa     -2.63416         1.25056       -0.717932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98532438     iterations=    11 aa      1.17679        -1.44858         1.08861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34039539     iterations=    10 aa    -0.855391       -0.597377E-01     1.67736    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38910683     iterations=    29 aa     -1.06744        0.722511E-01     1.31085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77147618     iterations=     6 aa    -0.877779        0.962189         2.03507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34039539     iterations=    15 aa      2.47232       -0.296755        0.632520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98532438     iterations=    15 aa     0.453126         1.34747       -0.414297    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42436850     iterations=    27 aa     0.273031         2.17851        0.616927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72504313     iterations=    10 aa     -1.96764       -0.648983E-01     1.87546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04121514     iterations=    10 aa     -1.07757        -2.01603         1.07583    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.42436850     iterations=    12 aa     -2.68118         1.24008         1.59466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30402980     iterations=     8 aa    -0.339565       -0.882776        0.923781    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.48850420     iterations=    13 aa    -0.611860         1.17813         2.51094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72504313     iterations=     8 aa     -1.18130        -1.38718        -1.57492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38910683     iterations=     8 aa     -1.04513        -1.07653         2.79163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34039539     iterations=    12 aa     -2.81817        -1.38591        -1.18863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36113598     iterations=    16 aa     0.401442        0.773786        0.532771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71864214     iterations=     8 aa     -2.18385        -2.14490       -0.140857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74213505     iterations=    10 aa    -0.240319E-01   -0.160179        -1.93915    
guidesymopt> BEST orientation guidesym value     -20.48850420     for aa    -0.6118595614         1.178134112         2.510938799     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1584333     RMS=    0.7515353118E-02
guidesymcheck> mean and sd:         0.4935890924        0.3939051950 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.7337428262        1.7337428262       -3.4192058415
      54        1.8875821195        1.8875821195       -2.4201952901
guidesymcheck> suggest replacing atom       54 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3189 E=     -120.0359987440 steps=   88 RMS= 0.66759E-02                               t=      200.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3190 E=     -119.6864173991 steps=   63 RMS= 0.73751E-02                               t=      200.4
guidesymcheck> mean and sd:         0.4825869168        0.4465969607 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        2.0572229187        2.1181650184       -1.8762251547
      54        2.7324532708        4.6200353904       -2.7169776250
guidesymcheck> suggest replacing atom       54 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3191 E=     -119.9385827732 steps=   64 RMS= 0.65363E-02                               t=      200.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3192 E=     -120.5057043415 steps=   80 RMS= 0.55633E-02                               t=      200.5
guidesymcheck> new minimum improves the energy from     -120.1584333     to     -120.5057043    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3193 E=    -119.663846293918     steps=   92 RMS= 0.68454E-02 Markov E=    -120.505704341533     t=      200.5
guidesymopt> initial guidesym value for identity orientation=    -19.86128867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72777517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52221832     iterations=    16 aa    -0.928819       -0.537472         2.44056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40551315     iterations=    11 aa    -0.808296        0.546214        0.439147E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51878894     iterations=    21 aa      1.36558         1.66678        0.453237E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51878894     iterations=    20 aa      1.87225         1.10946       -0.357577    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72777517     iterations=    15 aa     -2.23353        -1.10095         1.48855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06415761     iterations=     9 aa     -1.20920         1.28905       -0.794959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33847279     iterations=    14 aa     -2.01512        -1.54425        0.156694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33847279     iterations=    11 aa     -1.72659        -1.88713        0.293678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51878894     iterations=    12 aa      2.35432       -0.256542        -1.03925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92107095     iterations=     9 aa     -1.64703       -0.606344         2.37955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93952206     iterations=     8 aa     0.100128       -0.236561E-01    -2.26550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49149143     iterations=    17 aa    -0.816905        0.494888        0.510319    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72777517     iterations=    13 aa      1.37064         2.03084        -1.44275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52221832     iterations=     9 aa    -0.690709        0.425023        0.445722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51878894     iterations=    12 aa      2.14425        0.607739       -0.646165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33847279     iterations=    15 aa     0.749307E-01    0.720394         1.94824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72777517     iterations=    12 aa     0.301119        -1.09085       -0.751188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65409260     iterations=     9 aa     -2.25235       -0.363518       -0.510811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40551315     iterations=     9 aa     -1.05768       -0.483267         1.89791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42171000     iterations=    11 aa    -0.289339         2.28673        0.560287    
guidesymopt> BEST orientation guidesym value     -20.72777517     for aa     0.3011185738        -1.090849387       -0.7511875600     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5057043     RMS=    0.6845358207E-02
guidesymcheck> mean and sd:         0.4699417132        0.4573864123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.9775240777        2.9775240777       -2.5466173158
guidesymcheck> mean and sd:         0.4703857908        0.4478290193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.6923012624        5.6698253401       -2.5466173158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3194 E=    -120.460928261495     steps=   79 RMS= 0.55867E-02 Markov E=    -120.505704341533     t=      200.6
guidesymopt> initial guidesym value for identity orientation=    -20.04849359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96168743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91841112     iterations=    10 aa     0.777085        -1.05047         2.34828    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19534396     iterations=    26 aa     -1.20383         1.06686         1.34957    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96168743     iterations=    14 aa      1.24899        0.242402         1.82588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38646550     iterations=    10 aa     0.218003        0.739224        -1.40297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91841112     iterations=    15 aa     -1.15346        0.129547        -1.82415    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96168743     iterations=     7 aa     0.605023         2.22376        -1.15709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67606207     iterations=    16 aa     0.533150        0.898678        -2.48662    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96168743     iterations=    10 aa     -2.23726       -0.333034E-01     1.00652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29863600     iterations=     8 aa     0.436149         1.64186         2.02589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24522362     iterations=     8 aa     -1.63017       -0.892666         1.07902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72099775     iterations=    13 aa    -0.925168       -0.294989        -1.48435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39470644     iterations=    17 aa     0.584676       -0.704732        -2.70741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24522362     iterations=    16 aa    -0.341704        -1.94154        -2.30280    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96168743     iterations=    10 aa     0.930762       -0.568707        0.521360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61224084     iterations=    17 aa     -1.10044        0.354441E-01    0.959225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76234667     iterations=     9 aa    -0.580919        0.836400       -0.344330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91841112     iterations=    17 aa      1.70536         1.33638       -0.266603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29863600     iterations=    12 aa     0.297277        -1.84133        -2.33182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76234667     iterations=    13 aa      1.19533        -1.77285       -0.238465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24522362     iterations=    12 aa      1.25719        0.977536         1.46979    
guidesymopt> BEST orientation guidesym value     -20.96168743     for aa     0.6050229588         2.223760254        -1.157088521     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4609283     RMS=    0.5586682260E-02
guidesymcheck> mean and sd:         0.4369358864        0.3323838527 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4184410100        0.2967361462 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3195 E=    -120.460453004381     steps=   64 RMS= 0.67681E-02 Markov E=    -120.460928261495     t=      200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3196 E=    -119.964982681541     steps=   65 RMS= 0.65007E-02 Markov E=    -120.460453004381     t=      200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3197 E=    -120.049136461229     steps=   76 RMS= 0.60090E-02 Markov E=    -120.460453004381     t=      200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3198 E=    -119.815976539090     steps=  111 RMS= 0.57747E-02 Markov E=    -120.460453004381     t=      200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3199 E=    -120.364909158839     steps=   85 RMS= 0.75608E-02 Markov E=    -120.460453004381     t=      200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3200 E=    -120.041939123248     steps=   71 RMS= 0.59309E-02 Markov E=    -120.460453004381     t=      200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3201 E=    -119.729336011676     steps=  138 RMS= 0.77218E-02 Markov E=    -120.460453004381     t=      201.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3202 E=    -120.359295584825     steps=  115 RMS= 0.76533E-02 Markov E=    -120.460453004381     t=      201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3203 E=    -120.169839617143     steps=   61 RMS= 0.55268E-02 Markov E=    -120.460453004381     t=      201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3204 E=    -119.986582151997     steps=  102 RMS= 0.78196E-02 Markov E=    -120.460453004381     t=      201.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3205 E=    -119.591565363590     steps=  145 RMS= 0.67425E-02 Markov E=    -120.460453004381     t=      201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3206 E=    -119.491929338471     steps=  127 RMS= 0.79390E-02 Markov E=    -120.460453004381     t=      201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3207 E=    -120.188435306239     steps=   82 RMS= 0.63877E-02 Markov E=    -120.460453004381     t=      201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3208 E=    -119.830358644654     steps=  108 RMS= 0.53841E-02 Markov E=    -120.460453004381     t=      201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3209 E=    -119.844251902442     steps=  126 RMS= 0.69147E-02 Markov E=    -120.460453004381     t=      201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3210 E=    -119.034977746581     steps=  126 RMS= 0.71616E-02 Markov E=    -120.460453004381     t=      201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3211 E=    -120.189932247272     steps=   79 RMS= 0.70506E-02 Markov E=    -120.460453004381     t=      201.6
guidesymopt> initial guidesym value for identity orientation=    -19.82745415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95541168    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75615802     iterations=    15 aa     0.286485        0.818799        -1.93545    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73388720     iterations=    12 aa      2.05523        0.814848       -0.598203    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75615802     iterations=    18 aa    -0.389540        0.619311       -0.234052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09954435     iterations=    11 aa     0.856163         1.08850        -1.36815    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75615802     iterations=    15 aa    -0.598576        0.431652        0.500398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51917785     iterations=    15 aa     0.972835       -0.753485        -2.20196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73388720     iterations=    15 aa     0.496505         2.13598        0.508652    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91052829     iterations=     9 aa     -1.99231        0.758185        0.636473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12282163     iterations=     8 aa     -1.92341         1.73187       -0.801877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75615802     iterations=    16 aa    -0.287258        0.681406       -0.544254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75615802     iterations=    20 aa     -3.37453       -0.273645        -1.06529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73388720     iterations=    11 aa     0.747494         2.03871        0.369317    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06454524     iterations=    10 aa      1.27237         2.65571       -0.288774    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91052829     iterations=    14 aa     -1.21052         1.67713       -0.696722E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75615802     iterations=    13 aa     0.291004        -2.46107       -0.507962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73388720     iterations=    13 aa     -1.17994        0.225416        -1.96405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95541168     iterations=    10 aa     0.839385E-01    0.244620         2.47029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22135199     iterations=    15 aa      1.36948        0.928814        -1.47414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96706562     iterations=     7 aa     -2.09580       -0.722761        -1.34817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75615802     iterations=    18 aa    -0.417614        0.599404       -0.144172    
guidesymopt> BEST orientation guidesym value     -20.91052829     for aa     -1.210515010         1.677130345       -0.6967215565E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1899322     RMS=    0.7050555868E-02
guidesymcheck> mean and sd:         0.4263575129        0.3634352183 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.2848735610        2.2848735610       -3.4267366912
guidesymcheck> mean and sd:         0.4301263005        0.3545973320 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.5870988172        1.6578256094       -3.2677081348
      63        1.8282334118        4.1131069728       -3.4267366912
guidesymcheck> suggest replacing atom       63 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3212 E=     -120.3586454449 steps=  106 RMS= 0.55695E-02                               t=      201.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3213 E=     -119.6949081191 steps=   74 RMS= 0.77206E-02                               t=      201.8
guidesymcheck> new minimum improves the energy from     -120.1899322     to     -120.3586454    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3214 E=    -120.358473273580     steps=   70 RMS= 0.52967E-02 Markov E=    -120.358645444901     t=      201.8
guidesymopt> initial guidesym value for identity orientation=    -20.55454370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85141053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50723814     iterations=    17 aa     -1.76230         1.80053        0.936381E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83119499     iterations=    16 aa    -0.707732        -2.23280        -1.30274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72070548     iterations=    10 aa    -0.647765         1.34877        0.653262    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.42462940     iterations=    12 aa     -1.22839         1.70871       -0.689445E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55976150     iterations=    11 aa     -1.56823         2.37041        0.195738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61534126     iterations=    13 aa      1.38482        0.312583        0.706918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37194279     iterations=     9 aa     -1.30592       -0.681577         1.19887    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97833202     iterations=    16 aa     -1.34668        -1.81887        0.417930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46044832     iterations=     9 aa     -1.13664       -0.422318        0.909100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85141053     iterations=    16 aa      2.37268        0.317536       -0.807032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49588377     iterations=    10 aa     -1.17783        -1.83905         1.17733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83119499     iterations=    15 aa      1.92894         1.75394         1.60585    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42462940     iterations=    10 aa     -1.65833         1.31239        0.264362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.32215504     iterations=    19 aa     0.392319        0.863899        -2.25363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49588377     iterations=    12 aa     -1.00188         2.08509        -1.42187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97833202     iterations=     9 aa     -1.77884        -1.34832        0.110628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75109420     iterations=    11 aa     0.611272         1.07401        0.781114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56144808     iterations=    13 aa    -0.314096E-01   -0.436499E-01    -3.16374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85141053     iterations=    27 aa      2.41144        0.170424       -0.864026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72070548     iterations=     7 aa     0.519542         1.40272       -0.649358    
guidesymopt> BEST orientation guidesym value     -21.42462940     for aa     -1.658330581         1.312386988        0.2643624728     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3584733     RMS=    0.5296699935E-02
guidesymcheck> mean and sd:         0.3847327412        0.3208393801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5791642998        1.5791642998       -3.3677430588
guidesymcheck> mean and sd:         0.3645524393        0.2888032722 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.3583937541        1.4142272358       -3.2991701919
      50        1.3736131210        2.3339630417       -3.6337573492
guidesymcheck> suggest replacing atom       50 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3215 E=     -119.6409591291 steps=   51 RMS= 0.75043E-02                               t=      201.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3216 E=     -120.3582388979 steps=   51 RMS= 0.58044E-02                               t=      201.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3217 E=    -120.358498368136     steps=  174 RMS= 0.62592E-02 Markov E=    -120.358473273580     t=      202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3218 E=    -119.670876849981     steps=  111 RMS= 0.57598E-02 Markov E=    -120.358498368136     t=      202.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3219 E=    -120.358790008195     steps=   61 RMS= 0.63963E-02 Markov E=    -120.358498368136     t=      202.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3220 E=    -120.009773747345     steps=   76 RMS= 0.68721E-02 Markov E=    -120.358790008195     t=      202.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3221 E=    -120.062334617661     steps=  133 RMS= 0.64318E-02 Markov E=    -120.358790008195     t=      202.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3222 E=    -119.908088387830     steps=   88 RMS= 0.74582E-02 Markov E=    -120.358790008195     t=      202.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3223 E=    -120.421564339738     steps=   69 RMS= 0.71742E-02 Markov E=    -120.358790008195     t=      202.3
guidesymopt> initial guidesym value for identity orientation=    -20.53526787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96827943    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96827943     iterations=    32 aa     0.580712       -0.951630         2.17117    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.55694996     iterations=    19 aa     0.224179        -1.04369       -0.874904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74319286     iterations=    14 aa     0.147183         1.47634       -0.251369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96827943     iterations=    15 aa      1.79300         1.39497       -0.294657    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.55615656     iterations=    10 aa    -0.667694        0.384375        0.428691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05376688     iterations=     9 aa     0.942623       -0.165697        -1.37711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96827943     iterations=    19 aa      2.40232        -1.32017        -1.29079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97215004     iterations=    14 aa     0.462163         1.00528        0.926517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58984812     iterations=    17 aa     0.165506        -3.06698        0.319767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96827943     iterations=    18 aa    -0.643365       -0.616437       -0.324384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74319286     iterations=     7 aa      1.65144       -0.939631         1.45579    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.55694996     iterations=    17 aa     -1.92177        -2.12025         1.60280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64783374     iterations=     6 aa    -0.103119         2.33015        -2.02249    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.55615656     iterations=     9 aa      2.50403        0.706847        0.892523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74319286     iterations=    12 aa     -2.10397       -0.946538E-01     2.30955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96827943     iterations=    23 aa    -0.670523       -0.590294       -0.403051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74319286     iterations=    18 aa    -0.118051         1.47405        0.391912E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59996245     iterations=     6 aa     -1.25733        -1.87108        -1.73543    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.55615656     iterations=     8 aa      1.60941        -1.75165       -0.762456E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74969717     iterations=     8 aa      3.16120        0.360926       -0.402498    
guidesymopt> BEST orientation guidesym value     -21.55694996     for aa     0.2241785805        -1.043692126       -0.8749036963     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4215643     RMS=    0.7174177027E-02
guidesymcheck> mean and sd:         0.3557095115        0.2918234282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4162559331        1.4162559331       -3.3622463622
guidesymcheck> mean and sd:         0.3532148249        0.2893300717 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.2908579284        1.8180870433       -3.5186276701
       6        1.3061643528        2.2821193873       -2.9580658625
guidesymcheck> suggest replacing atom        6 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3224 E=     -120.4027963929 steps=   89 RMS= 0.75283E-02                               t=      202.4
guidesymcheck> suggest replacing atom       16 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3225 E=     -120.2988680425 steps=   60 RMS= 0.68609E-02                               t=      202.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3226 E=    -120.057198474552     steps=   91 RMS= 0.63592E-02 Markov E=    -120.421564339738     t=      202.5
guidesymopt> initial guidesym value for identity orientation=    -20.17453754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25418797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59682799     iterations=    17 aa    -0.924965        0.145728E-01    -1.20011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92480659     iterations=     9 aa     -1.67335        -2.23365        -1.17803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89217716     iterations=    17 aa     0.542689        -1.06366         2.14614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24504046     iterations=    18 aa     -2.75181        -1.52087       -0.182683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59682799     iterations=    15 aa      1.28072         1.91437        0.368962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61779271     iterations=    13 aa    -0.651262        -2.32720        0.772836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21533386     iterations=    14 aa     0.614657         1.18876       -0.762776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35397097     iterations=     9 aa    -0.417520       -0.712654E-01    -1.33547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43411392     iterations=    10 aa     0.364123        -2.35940       -0.757652E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11070004     iterations=     8 aa    -0.487235        -1.38064        0.865910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61779271     iterations=    19 aa     0.721289        0.465873        0.925547E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13825289     iterations=    14 aa      2.03022        0.328372E-01    -1.66773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92480659     iterations=    14 aa      2.30547       -0.640127        0.503111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61779271     iterations=    12 aa    -0.737886         1.13037         2.94555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61779271     iterations=    15 aa     -1.20086        -2.00847        0.520693    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25418797     iterations=    13 aa     -2.18179        0.303307        0.919699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71303339     iterations=    10 aa     -1.15496         2.61710        -1.68803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22781804     iterations=    18 aa      1.42279       -0.987139E-01   -0.116012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32590723     iterations=    10 aa    -0.268643         1.65183        -2.27000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50982906     iterations=     8 aa     -2.80355        0.443849E-01    0.168185    
guidesymopt> BEST orientation guidesym value     -21.25418797     for aa     0.6548514289       -0.8578977528       -0.1679585658E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0571985     RMS=    0.6359181382E-02
guidesymcheck> mean and sd:         0.4153406913        0.3760301528 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8813571452        1.8813571452       -2.8716153536
guidesymcheck> mean and sd:         0.3740499270        0.2968537607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3013511073        3.1827082525       -2.8716153536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3227 E=    -119.878161173307     steps=   87 RMS= 0.64679E-02 Markov E=    -120.057198474552     t=      202.6
guidesymopt> initial guidesym value for identity orientation=    -20.26050759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93404600    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95525941     iterations=    14 aa     0.998602E-01    0.844339        -1.58031    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14831404     iterations=     8 aa     -1.62815         1.22791        0.290080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93404600     iterations=    16 aa     0.531728       -0.929126         2.26117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93404600     iterations=    12 aa     0.596684       -0.920130         2.35994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61246597     iterations=    17 aa     0.110373E-01   -0.406958        -2.21143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39477719     iterations=    10 aa    -0.783853         1.16944        0.946545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95525941     iterations=    18 aa     0.975265E-01    0.843974        -1.57530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73736567     iterations=     6 aa     0.873023       -0.745436        -2.28764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39413434     iterations=     7 aa     0.283984E-01    0.838365        0.556390    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14831404     iterations=    18 aa     0.376368E-01    -1.19185        -1.17742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45857581     iterations=    16 aa     0.390875       -0.430491         2.59915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32988758     iterations=    13 aa     0.208362         1.88337         1.89261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51728778     iterations=     9 aa    -0.148438        0.840875        -2.24453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24937414     iterations=    10 aa     0.621963       -0.794496        -1.27938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26418862     iterations=    10 aa      1.49403        0.800087         1.15387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95525941     iterations=    12 aa    -0.997260        -2.44866       -0.941100    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14831404     iterations=    15 aa     -1.80868        -2.20118         1.74382    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14831404     iterations=    10 aa    -0.520163        -1.23870        -1.91342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26418862     iterations=    13 aa      1.34877       -0.839851       -0.471899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93404600     iterations=    23 aa     -1.00248        0.310135        -2.17465    
guidesymopt> BEST orientation guidesym value     -21.14831404     for aa     -1.808675635        -2.201183109         1.743820467     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8781612     RMS=    0.6467887439E-02
guidesymcheck> mean and sd:         0.3997195007        0.2873950593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3858297631        1.3858297631       -3.2233276284
guidesymcheck> mean and sd:         0.4225277780        0.3473135911 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.5458662757        2.1935591572       -3.5744366175
      54        1.6325270571        2.2992234000       -3.4266142387
guidesymcheck> suggest replacing atom       54 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3228 E=     -119.7566198720 steps=  113 RMS= 0.43061E-02                               t=      202.7
guidesymcheck> suggest replacing atom       61 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3229 E=     -119.1988302620 steps=   49 RMS= 0.57857E-02                               t=      202.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3230 E=    -119.092620997379     steps=   70 RMS= 0.50297E-02 Markov E=    -119.878161173307     t=      202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3231 E=    -119.615700647241     steps=   84 RMS= 0.73991E-02 Markov E=    -119.878161173307     t=      202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3232 E=    -119.420621426015     steps=   59 RMS= 0.73406E-02 Markov E=    -119.878161173307     t=      202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3233 E=    -119.447008955553     steps=  143 RMS= 0.63885E-02 Markov E=    -119.878161173307     t=      202.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3234 E=    -119.656498524999     steps=  128 RMS= 0.67911E-02 Markov E=    -119.878161173307     t=      203.0
guidesymopt> initial guidesym value for identity orientation=    -19.63486376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23545550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94182736     iterations=    27 aa      2.11292         1.11317        -1.68090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67976704     iterations=     8 aa     0.528487        -1.29774        -2.16951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20248451     iterations=    10 aa      1.71367         1.48695       -0.171410E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75887516     iterations=    10 aa     -2.37576         1.32920         1.32925    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.23545550     iterations=     9 aa     0.947749       -0.551461        0.656626    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.23545550     iterations=     8 aa     -2.29303       -0.899150         1.39900    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.23545550     iterations=    25 aa     -2.20676        -1.36420         1.53299    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86888366     iterations=    17 aa      1.62633         1.66278         1.90829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85478173     iterations=     9 aa     0.856155       -0.804521E-01     1.93203    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.23545550     iterations=    12 aa     -2.30983       -0.479790         1.24991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83599536     iterations=     8 aa     0.686242        -1.32098        0.259106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20248451     iterations=    13 aa      1.09051         2.01937        0.361761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22676447     iterations=    33 aa     0.487933        -2.39816         1.15059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22676447     iterations=    25 aa    -0.294445         1.16454         2.05435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15812315     iterations=    10 aa     0.872190         1.97253        0.362404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94182736     iterations=    13 aa     0.291901        -1.20973       -0.998739E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22676447     iterations=    20 aa      1.35515        -2.28885         1.39553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86888366     iterations=    10 aa     -1.21130        -1.97119        -1.89525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22676447     iterations=    13 aa     0.934835        0.334670       -0.621190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11396343     iterations=    17 aa    -0.821915        0.598904        0.419796    
guidesymopt> BEST orientation guidesym value     -20.23545550     for aa     -2.206757917        -1.364199749         1.532994961     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6564985     RMS=    0.6791121983E-02
guidesymcheck> mean and sd:         0.4845684081        0.3368513497 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.5479720432        1.5479720432       -3.5184025447
       1        1.5879621581        1.5879621581       -3.1224247543
guidesymcheck> suggest replacing atom        1 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3235 E=     -119.1679627516 steps=   67 RMS= 0.66322E-02                               t=      203.1
guidesymcheck> suggest replacing atom       16 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3236 E=     -119.9395850326 steps=   92 RMS= 0.74652E-02                               t=      203.1
guidesymcheck> mean and sd:         0.4977408105        0.3643836918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7704041849        2.3880549374       -3.4926186237
guidesymcheck> new minimum improves the energy from     -119.6564985     to     -119.9395850    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3237 E=    -118.601422467928     steps=   89 RMS= 0.77624E-02 Markov E=    -119.939585032594     t=      203.2
guidesymopt> initial guidesym value for identity orientation=    -19.80591060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61700855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83517794     iterations=    14 aa      1.96157         1.09716       -0.287077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02023699     iterations=    16 aa      2.76789       -0.298012         1.91331    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01493301     iterations=     9 aa     -1.23473        0.539251        0.557920    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61700855     iterations=    16 aa     -1.29234         1.72166       -0.273629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05774302     iterations=    11 aa     -2.06609         1.44349        0.361197    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83517794     iterations=    10 aa      2.35443        0.822012E-01   -0.776213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86428581     iterations=     7 aa      2.03307       -0.679729        -2.09014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61700855     iterations=    17 aa     -1.61010         1.41028       -0.314888E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89361304     iterations=     9 aa    -0.716403         1.15439        0.876669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97448562     iterations=     7 aa     0.581959E-01    0.670784        -2.98234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86428581     iterations=     8 aa      1.24630         1.05520       -0.682102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90387703     iterations=    21 aa      1.45894       -0.801613        0.596647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29811560     iterations=     7 aa      1.15950       -0.613700        -1.96585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29811560     iterations=    10 aa      1.88336        -2.07039         1.66481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26288485     iterations=     8 aa     0.193395        0.289095         1.99330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02840454     iterations=    14 aa      1.42457         1.11801        0.783365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29655563     iterations=    16 aa    -0.661304        0.466405        0.635840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08789323     iterations=    13 aa     -1.86362        -1.74218        0.834454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91006654     iterations=    11 aa    -0.328036        -2.92014       -0.977739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99123053     iterations=     8 aa     0.544922         1.50914         2.55579    
guidesymopt> BEST orientation guidesym value     -20.83517794     for aa      1.961573723         1.097155493       -0.2870766991     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9395850     RMS=    0.7762387010E-02
guidesymcheck> mean and sd:         0.4117214439        0.3707829462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0833401672        2.0833401672       -3.5025863890
guidesymcheck> mean and sd:         0.4524870625        0.4361946165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.4371519561        3.1265820958       -3.0807501351
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3238 E=    -119.254842491401     steps=  101 RMS= 0.78960E-02 Markov E=    -119.939585032594     t=      203.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3239 E=    -119.857762119371     steps=   89 RMS= 0.64219E-02 Markov E=    -119.939585032594     t=      203.3
guidesymopt> initial guidesym value for identity orientation=    -19.89920626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34061830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71352872     iterations=    15 aa     0.800034       -0.717897       -0.219964E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71352872     iterations=    16 aa     -1.19721         1.70059       -0.292512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71352872     iterations=     8 aa      1.79149         2.02450        -1.61106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14798707     iterations=     5 aa    -0.158528        -2.43337       -0.294106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85382764     iterations=    12 aa    -0.548459       -0.899772         2.01740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50865854     iterations=    15 aa      1.84145        -1.09364       -0.616967E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59850420     iterations=    22 aa     -1.67858        -1.28236        0.108576E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33773333     iterations=    11 aa     -1.61578       -0.100452E-01   -0.294294E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71352872     iterations=    12 aa     -1.50971         1.41176       -0.403194E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71352872     iterations=     9 aa    -0.170780        -1.24144        -1.75603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57030343     iterations=    11 aa     0.202159         1.15439        -1.68700    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33773333     iterations=    19 aa    -0.566633         1.96901        -1.89555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11109369     iterations=    14 aa     -1.53161        0.377611         1.06016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59850420     iterations=     9 aa      1.09254       -0.749603        -2.22580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15969632     iterations=     8 aa     0.939492        0.403553         1.37561    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.34061830     iterations=     9 aa    -0.470431       -0.812673        0.472175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57030343     iterations=    29 aa    -0.707035        0.735439        0.511622E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34061830     iterations=    17 aa    -0.654710       -0.659767       -0.362351E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10848914     iterations=    14 aa      1.45341         1.03000        0.259142E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11109369     iterations=    12 aa      1.06833        -1.26947        0.505050E-01
guidesymopt> BEST orientation guidesym value     -21.34061830     for aa    -0.6547104001       -0.6597671862       -0.3623506254E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8577621     RMS=    0.6421857566E-02
guidesymcheck> mean and sd:         0.3952628291        0.4134009879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0987657018        2.0987657018       -3.2009094824
guidesymcheck> mean and sd:         0.3816556895        0.4017275178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.1067716550        2.4340601385       -3.6414023959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3240 E=    -119.782635280611     steps=   63 RMS= 0.50409E-02 Markov E=    -119.857762119371     t=      203.4
guidesymopt> initial guidesym value for identity orientation=    -20.11088705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45202096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18254812     iterations=     7 aa     0.975638         1.58220         1.79596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45202096     iterations=    11 aa    -0.759726         2.37175         1.12486    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16891327     iterations=     9 aa    -0.847023         1.41492        -2.00027    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.45202096     iterations=    20 aa    -0.568700         2.38437         1.06171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04260590     iterations=     8 aa    -0.414445        0.315922        0.840844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34737479     iterations=     9 aa     -1.72033        0.844395         1.85611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39001245     iterations=     8 aa    -0.420776        -1.54584        -1.74932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53991472     iterations=    11 aa     -1.07928       -0.336001         2.03533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32358980     iterations=    12 aa    -0.331573         2.15313        -2.02470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80190940     iterations=    12 aa    -0.811780         1.90569       -0.392103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18254812     iterations=     8 aa     0.202865        -1.93219        -1.95792    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80190940     iterations=    12 aa     -1.44080         1.45711        0.756802E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80190940     iterations=     7 aa     -2.24715       -0.164346         1.09472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27284209     iterations=     9 aa      1.81122       -0.420320         1.92929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53991472     iterations=    11 aa    -0.926151        0.272851        0.970847    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45202096     iterations=    19 aa      1.48508         1.63103        0.619934E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35794041     iterations=    10 aa    -0.264564       -0.176204        -2.30716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39372743     iterations=    12 aa    -0.817373E-01   -0.514305        -3.03425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03591512     iterations=    10 aa     -1.02093        0.217468         2.44298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32358980     iterations=    10 aa     -1.43011        0.962630       -0.941351    
guidesymopt> BEST orientation guidesym value     -21.45202096     for aa    -0.7597260204         2.371751670         1.124861317     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7826353     RMS=    0.5040920514E-02
guidesymcheck> mean and sd:         0.3921077580        0.4028589217 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0689980771        2.0689980771       -3.6988544993
guidesymcheck> mean and sd:         0.4015587507        0.4040829443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9247794449        2.3232251383       -3.1222338567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3241 E=    -120.211374518797     steps=   69 RMS= 0.71802E-02 Markov E=    -119.782635280611     t=      203.5
guidesymopt> initial guidesym value for identity orientation=    -19.99604643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29780440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73030710     iterations=    13 aa     -2.02365        0.605670        0.491231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43245727     iterations=    13 aa     0.493664        -2.23299       -0.595423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59040627     iterations=    16 aa      1.11157       -0.557944        -1.92509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22383168     iterations=    15 aa     0.995735        -1.40728         1.16872    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29780440     iterations=    16 aa    -0.746890       -0.570772       -0.214462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59040627     iterations=     8 aa      1.12661       -0.314780        -1.59026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44096856     iterations=    14 aa      2.13919        -1.34621        -1.79470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25409105     iterations=     8 aa     -1.46295        -1.95167        0.739433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73030710     iterations=    12 aa      1.12102       -0.114570         1.06723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92675601     iterations=     7 aa     -1.89824       -0.796408        0.526829    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29780440     iterations=    11 aa     0.319609        -1.08998         1.98497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22383168     iterations=     8 aa    -0.457059        -1.52904       -0.220888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73030710     iterations=    17 aa      1.17709        0.156313         1.48016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20186976     iterations=    13 aa    -0.219860         2.25042        -2.06121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20882278     iterations=    14 aa     -1.36911        0.417692        -1.48856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54474172     iterations=     9 aa    -0.361840        -2.32010        0.654190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20320399     iterations=     9 aa    -0.577114        0.401395       -0.773677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43245727     iterations=    10 aa     -2.72631        -1.40759        -1.46162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69554788     iterations=    14 aa      1.07113       -0.396462        0.924628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73030710     iterations=    16 aa     -2.09025        0.419331        0.600936    
guidesymopt> BEST orientation guidesym value     -21.29780440     for aa     0.3196094450        -1.089983964         1.984972241     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2113745     RMS=    0.7180166590E-02
guidesymcheck> mean and sd:         0.4003999958        0.3912964964 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9920206568        1.9920206568       -2.9718014762
guidesymcheck> mean and sd:         0.3802707862        0.3810685504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.0849080611        2.4447263147       -3.7452758559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3242 E=    -120.130306701423     steps=  107 RMS= 0.64891E-02 Markov E=    -120.211374518797     t=      203.6
guidesymopt> initial guidesym value for identity orientation=    -20.06133468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80334249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78822223     iterations=    15 aa     0.654749        0.813349        0.477926    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78822223     iterations=    24 aa     0.976331        0.371077       -0.484884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07644425     iterations=    11 aa    -0.114328        0.345279        -1.08869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80334249     iterations=     9 aa     -1.50798         1.43656        0.100722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22704755     iterations=    14 aa      2.06773       -0.260824E-01    -1.62697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32227663     iterations=    13 aa    -0.133404       -0.663441E-01    0.510369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34991326     iterations=    13 aa     0.369295         1.48707       -0.205931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78822223     iterations=    22 aa     -1.83139        -1.05047       -0.130744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27432305     iterations=    16 aa     -1.59313        0.525101        0.844280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78822223     iterations=    15 aa    -0.728891         1.27017         2.56317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11581155     iterations=    11 aa      1.88897         2.12823        0.504029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55921803     iterations=    14 aa     0.110133        0.343836         2.79113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29858373     iterations=    12 aa     0.110560         1.69884       -0.308610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69962340     iterations=    11 aa      1.81799        -1.23546        0.228807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33705483     iterations=    10 aa     0.416888E-02    -2.00802        -2.05597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55921803     iterations=    14 aa     0.106930E-01   -0.358970        -2.77163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27432305     iterations=    10 aa      1.76420        0.852512         1.97348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69962340     iterations=    10 aa    -0.344652        0.915675       -0.757141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22808812     iterations=     8 aa     0.969576         1.21333        0.926995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20123710     iterations=    16 aa     0.139994        0.180026        -1.29086    
guidesymopt> BEST orientation guidesym value     -20.80334249     for aa    -0.1805383935        -1.183032218        -1.571469823     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1303067     RMS=    0.6489093234E-02
guidesymcheck> mean and sd:         0.4688427312        0.3787635304 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6778853225        1.6778853225       -3.6999947604
      54        2.0440312262        2.0440312262       -3.6005356563
guidesymcheck> suggest replacing atom       54 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3243 E=     -119.4155858211 steps=  111 RMS= 0.46085E-02                               t=      203.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3244 E=     -118.5002618864 steps=   49 RMS= 0.71724E-02                               t=      203.7
guidesymcheck> mean and sd:         0.4841498615        0.3694970558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9033495314        2.8793855656       -2.7304288252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3245 E=    -119.770798218694     steps=  205 RMS= 0.73130E-02 Markov E=    -120.130306701423     t=      203.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3246 E=    -120.017214993317     steps=   96 RMS= 0.79124E-02 Markov E=    -120.130306701423     t=      203.9
guidesymopt> initial guidesym value for identity orientation=    -20.15344414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97322448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63062920     iterations=    15 aa     -1.19963       -0.759603        0.998089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26551114     iterations=     6 aa     0.919611       -0.770806        -1.29516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38163985     iterations=    13 aa     -1.27639        -1.36080       -0.291802    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97322448     iterations=     8 aa      2.59203         1.36833        -1.64594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43481275     iterations=     8 aa     0.934455         1.30585        -1.77540    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05094467     iterations=    10 aa    -0.291119         1.17761         2.00551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29966252     iterations=     8 aa      1.76617       -0.894556E-01    -2.22704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63062920     iterations=    11 aa     -1.18693       -0.789734         1.03528    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35704908     iterations=     7 aa     -1.97842        -1.69958        0.902657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66447229     iterations=    13 aa    -0.491138        -1.42323       -0.772484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29966252     iterations=    11 aa      1.82379       -0.259818        -2.35070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25584321     iterations=     9 aa      2.18706       -0.607723         1.63608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26551114     iterations=     6 aa    -0.882780        -2.19427         1.33605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31244899     iterations=     8 aa    -0.624340        0.564617         1.39031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73745823     iterations=    10 aa     -1.04378        0.323853        0.962403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27995693     iterations=    13 aa      2.65922         1.84776        0.249007    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05094467     iterations=    14 aa    -0.534188         1.18999         2.31155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25424816     iterations=    10 aa     0.119481        -2.83390       -0.845184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43481275     iterations=     7 aa     0.772175        -1.61800       -0.255748E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97322448     iterations=     9 aa     0.795990       -0.682483        0.280268    
guidesymopt> BEST orientation guidesym value     -21.05094467     for aa    -0.2911191910         1.177614778         2.005508828     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0172150     RMS=    0.7912443723E-02
guidesymcheck> mean and sd:         0.4267308701        0.2995013293 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4595043434        0.3940825353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.1533485060        3.0598223177       -3.5026059303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3247 E=    -119.867152594268     steps=  102 RMS= 0.55301E-02 Markov E=    -120.017214993317     t=      204.0
guidesymopt> initial guidesym value for identity orientation=    -20.35184464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86201697    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94943635     iterations=     8 aa     0.255001        -1.11768       -0.652574    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47000322     iterations=     8 aa     -2.20895         1.04474        -1.14028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13707251     iterations=    12 aa      1.84683         1.16114       -0.280377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94943635     iterations=     9 aa    -0.682600         1.91454       -0.314054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76516557     iterations=     8 aa      1.07379        0.917223         2.29264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61468895     iterations=     7 aa      1.45323        0.328851       -0.701282    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.47000322     iterations=    11 aa     0.660147        0.723291        0.355501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13707251     iterations=    18 aa     0.402709         2.20958        0.655504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94444017     iterations=     8 aa    -0.250554         2.44408         2.05785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13931759     iterations=    10 aa    -0.619960        0.514948        0.538325    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.47000322     iterations=     9 aa     -2.27783        0.592005       -0.969458    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47000322     iterations=    10 aa     0.482643E-01     1.10308         1.62032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88435980     iterations=    11 aa     -2.81647        -1.21910         1.25596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63608397     iterations=    14 aa      1.01222        -1.61306         1.18053    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47000322     iterations=    19 aa     0.437307        0.910636        0.890567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69777236     iterations=     6 aa      1.03340        0.431507        -2.09685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13707251     iterations=    12 aa      2.35728       -0.410650        -1.05119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76066104     iterations=     9 aa     0.485668         2.15000         1.50380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72522339     iterations=    13 aa     -1.44405         2.52275        0.287937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94444017     iterations=    11 aa    -0.974535        -1.19807         1.36518    
guidesymopt> BEST orientation guidesym value     -21.47000322     for aa     0.4826429955E-01     1.103077179         1.620317642     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8671526     RMS=    0.5530098801E-02
guidesymcheck> mean and sd:         0.4068331871        0.3210314211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5094153098        1.5094153098       -3.4083025104
guidesymcheck> mean and sd:         0.4158734375        0.3560539725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6286801841        2.3061049042       -3.6055508187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3248 E=    -118.596594003287     steps=  126 RMS= 0.71083E-02 Markov E=    -119.867152594268     t=      204.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3249 E=    -120.044597989280     steps=   97 RMS= 0.69485E-02 Markov E=    -119.867152594268     t=      204.1
guidesymopt> initial guidesym value for identity orientation=    -20.09490618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84951654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61576643     iterations=    16 aa    -0.534676         2.15113       -0.579246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20548685     iterations=    12 aa      2.02869        0.353916        -2.32997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17985131     iterations=    15 aa     0.852540         1.18340        -1.07299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06464518     iterations=    13 aa      2.24628        -1.62328       -0.609263    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84951654     iterations=    15 aa     -1.02965        0.144789        -1.51656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01437788     iterations=    15 aa      1.82151        0.176162       -0.541105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17985131     iterations=    10 aa    -0.759896         1.21278        0.894380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52787644     iterations=     9 aa     -1.44170        -2.24724        -1.10379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22231820     iterations=    17 aa     -1.26953       -0.577390       -0.842655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61576643     iterations=     8 aa     0.603014       -0.779663       -0.173326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58073835     iterations=    18 aa     0.284375        0.102159        0.536360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61576643     iterations=    15 aa     0.339500       -0.951742       -0.751454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22231820     iterations=     9 aa     -1.61349        0.709899        -2.15773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28868884     iterations=    17 aa     0.280975        -1.40987       -0.502483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52787644     iterations=    14 aa    -0.584462        0.579783        0.206990    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98614010     iterations=    13 aa      1.09118       -0.183688        -1.57332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06464518     iterations=     8 aa      1.31641         2.36772        0.492216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61576643     iterations=    11 aa     0.627467       -0.759113       -0.113836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43530741     iterations=     9 aa      1.60064        0.674344        0.572619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29982252     iterations=    10 aa     -1.68922       -0.584226        0.851679    
guidesymopt> BEST orientation guidesym value     -20.98614010     for aa      1.091176728       -0.1836884755        -1.573324344     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0445980     RMS=    0.6948535735E-02
guidesymcheck> mean and sd:         0.4165702889        0.3076482273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205475446        0.3139801006 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3250 E=    -120.113936301212     steps=   74 RMS= 0.61254E-02 Markov E=    -120.044597989280     t=      204.2
guidesymopt> initial guidesym value for identity orientation=    -20.08522782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92306012    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54832786     iterations=    13 aa     -1.56847         1.37287        0.225054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16753705     iterations=    14 aa      2.53718        0.394917        0.266867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52086207     iterations=     7 aa    -0.716439        0.503110        0.662716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32154322     iterations=     6 aa      1.93200        0.490881E-01   -0.238623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21441233     iterations=     7 aa     -1.70409       -0.812555        -1.98742    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00041346     iterations=    19 aa     0.556161        0.830822        0.572123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54832786     iterations=    18 aa     0.801040       -0.709622        0.322133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92306012     iterations=     9 aa      1.82782        -2.04863        -1.38955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54832786     iterations=    13 aa     -2.29542        -1.00744         1.42971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92306012     iterations=     7 aa     0.694929         2.17731        0.659242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31486333     iterations=    11 aa     0.503163         1.29014        -2.53279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16753705     iterations=     7 aa      2.01236        -1.63130       -0.374932    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00041346     iterations=    13 aa    -0.615780         1.19451         2.45877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92306012     iterations=     8 aa    -0.435573       -0.865783        0.826452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21125188     iterations=    13 aa      2.67464        -1.44911       -0.155117    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00041346     iterations=    18 aa     0.913065E-01     1.09105         1.49008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31486333     iterations=    11 aa      2.11737       -0.473995        0.343181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27575276     iterations=     6 aa     -1.42352       -0.128542        0.874185E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02602185     iterations=     9 aa    -0.321595         1.33785         1.22043    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00041346     iterations=    13 aa    -0.648381        -2.14613        0.687484    
guidesymopt> BEST orientation guidesym value     -21.00041346     for aa    -0.6157795565         1.194511811         2.458772340     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1139363     RMS=    0.6125420502E-02
guidesymcheck> mean and sd:         0.4404610288        0.3495459366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4903102192        1.4903102192       -3.2826820761
guidesymcheck> mean and sd:         0.4575159924        0.3928642187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.9068520941        3.1188691759       -3.6490848605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3251 E=    -119.743941974070     steps=  138 RMS= 0.55988E-02 Markov E=    -120.113936301212     t=      204.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3252 E=    -119.204078814880     steps=   88 RMS= 0.70549E-02 Markov E=    -120.113936301212     t=      204.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3253 E=    -120.116102087906     steps=   69 RMS= 0.69544E-02 Markov E=    -120.113936301212     t=      204.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3254 E=    -120.011963234443     steps=   91 RMS= 0.76962E-02 Markov E=    -120.116102087906     t=      204.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3255 E=    -119.357383697219     steps=  100 RMS= 0.58799E-02 Markov E=    -120.116102087906     t=      204.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3256 E=    -118.719181497862     steps=  107 RMS= 0.67476E-02 Markov E=    -120.116102087906     t=      204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3257 E=    -118.915641570344     steps=  126 RMS= 0.59903E-02 Markov E=    -120.116102087906     t=      204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3258 E=    -120.049298813624     steps=   66 RMS= 0.66391E-02 Markov E=    -120.116102087906     t=      204.7
guidesymopt> initial guidesym value for identity orientation=    -20.24770142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32799927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95255938     iterations=    11 aa     -2.88835         1.29703         1.47994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28082437     iterations=     8 aa      1.71761        0.470907         1.84167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70743910     iterations=    10 aa     0.722995E-01    0.967985        -1.27134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12132907     iterations=     8 aa     0.409970        -1.55469        -1.41115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21814628     iterations=     8 aa     0.441877        -1.93655        0.381911    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13847250     iterations=    11 aa     -2.01342         1.68614        -1.35345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95255938     iterations=    12 aa    -0.977371         1.01121        -2.77182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64249791     iterations=    18 aa    -0.608982        -1.10820        -2.25571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37670843     iterations=     7 aa     0.734078E-01    -1.76321         2.37662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95255938     iterations=    17 aa    -0.661960         2.39136         1.11670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64249791     iterations=    13 aa     -2.35893       -0.514795         1.10510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05354264     iterations=    10 aa      1.53293        -1.67871         2.13750    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13847250     iterations=    14 aa     0.648919        0.724867        0.311152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33211169     iterations=    14 aa     -1.63533       -0.243128        0.325128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01672167     iterations=    18 aa     -1.88109        -1.11727        0.824941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64249791     iterations=     9 aa     -1.92014        -2.08765         1.50708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28082437     iterations=    10 aa      1.28878       -0.745921        0.626539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32799927     iterations=    11 aa     -1.47836         2.66949        0.142764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15737115     iterations=     8 aa     -1.00499        -1.00377        -1.45325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95255938     iterations=    12 aa    -0.661074       -0.667070        0.745144E-01
guidesymopt> BEST orientation guidesym value     -21.13847250     for aa     -2.013421185         1.686139059        -1.353454887     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0492988     RMS=    0.6639129742E-02
guidesymcheck> mean and sd:         0.4231159148        0.3453144092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7141017338        1.7141017338       -3.4994310915
guidesymcheck> mean and sd:         0.4163466596        0.3244025689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5247500868        2.0682930773       -3.1712960226
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3259 E=    -119.772565369449     steps=  147 RMS= 0.60776E-02 Markov E=    -120.049298813624     t=      204.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3260 E=    -118.812692268191     steps=  107 RMS= 0.63279E-02 Markov E=    -120.049298813624     t=      204.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3261 E=    -119.218120507205     steps=   93 RMS= 0.74215E-02 Markov E=    -120.049298813624     t=      204.9
guidesymopt> initial guidesym value for identity orientation=    -20.26219394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29958974    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30125394     iterations=     8 aa      1.01151         1.40821        -2.36072    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67119348     iterations=    18 aa    -0.456663E-01   -0.757246       -0.541973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16743181     iterations=     7 aa     -1.97127        0.555011        -1.77302    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30125394     iterations=     8 aa     0.253785         1.43782        -1.67757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13403413     iterations=     8 aa    -0.437405         2.47691        -1.52026    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67119348     iterations=    10 aa     -1.05534       -0.320960        -2.80015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17222080     iterations=     7 aa     -1.38397       -0.384881        -1.14040    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71343444     iterations=     9 aa     0.573924       -0.611705       -0.888728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69391589     iterations=    11 aa    -0.955766        -2.34468        -1.00092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37715470     iterations=     8 aa     -2.35259        -1.68007        0.226514    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71343444     iterations=     9 aa     0.824612        0.280650         1.26929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40484562     iterations=    11 aa     0.626408         1.25911       -0.527669    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80969205     iterations=    13 aa     0.960863         2.02973        0.351155    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34544610     iterations=     6 aa      1.08776         1.49596         2.03144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67119348     iterations=    11 aa     -2.76434        0.769558E-01     1.05229    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87145449     iterations=    19 aa     -2.29218       -0.427405E-01   -0.767812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30745486     iterations=     8 aa    -0.297195       -0.349866       -0.115482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29958974     iterations=    12 aa      2.94297        0.983522       -0.622104E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80969205     iterations=    14 aa    -0.229601       -0.931631        0.966828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34544610     iterations=    12 aa      1.42800       -0.249966        0.314075    
guidesymopt> BEST orientation guidesym value     -20.87145449     for aa     -2.292176599       -0.4274047756E-01   -0.7678119318     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.2181205     RMS=    0.7421483863E-02
guidesymcheck> mean and sd:         0.4601738534        0.3680423136 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4435920829        0.3424315596 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3262 E=    -119.254761788784     steps=   98 RMS= 0.51616E-02 Markov E=    -119.218120507205     t=      205.0
guidesymopt> initial guidesym value for identity orientation=    -20.36628908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13761699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73117832     iterations=    28 aa    -0.968219       -0.515360       -0.852193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78387305     iterations=    11 aa     -2.35202        0.190692        0.281112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45201639     iterations=    15 aa    -0.944381        -1.67749         2.13910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77502070     iterations=    20 aa    -0.585301        0.586156        0.264695    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13761699     iterations=    11 aa     -1.01715        0.538020        -2.28195    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13761699     iterations=    11 aa    -0.351869       -0.846125        0.779052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98046371     iterations=     9 aa     0.330609        -1.00703        -1.07881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30608182     iterations=    13 aa     0.837580E-01     2.48398        -1.54902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43197427     iterations=    13 aa     -1.07291       -0.970989        -1.62138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78387305     iterations=     9 aa    -0.349344        -1.12455        -2.78177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98046371     iterations=    11 aa     0.623667       -0.797974       -0.449818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42830581     iterations=     8 aa      2.91618        0.802485       -0.161821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28584275     iterations=    11 aa    -0.362185         1.28447       -0.337184    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63136125     iterations=    15 aa     0.660057         2.00373         1.75008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87403563     iterations=    13 aa      1.87521         1.77076        -1.58813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28584275     iterations=     9 aa    -0.662523         1.15018        0.831275E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18523240     iterations=    12 aa     -1.10651        0.995911         2.82643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13761699     iterations=    14 aa      2.41099       -0.458410       -0.951184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87403563     iterations=     8 aa      1.27938         1.19891         2.81601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78387305     iterations=    12 aa     -2.04619        -1.55172        0.921826    
guidesymopt> BEST orientation guidesym value     -21.18523240     for aa     -1.106511790        0.9959107470         2.826427997     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2547618     RMS=    0.5161574068E-02
guidesymcheck> mean and sd:         0.4183076617        0.3521018274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5833881536        1.5833881536       -3.4254378542
guidesymcheck> mean and sd:         0.4143906122        0.3463438270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3263 E=    -118.259972160154     steps=   99 RMS= 0.66837E-02 Markov E=    -119.254761788784     t=      205.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3264 E=    -118.261772424345     steps=  138 RMS= 0.76460E-02 Markov E=    -119.254761788784     t=      205.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3265 E=    -119.748286341822     steps=  116 RMS= 0.74712E-02 Markov E=    -119.254761788784     t=      205.2
guidesymopt> initial guidesym value for identity orientation=    -20.39510972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94054192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44729903     iterations=     8 aa     -1.72493        0.493718       -0.480977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94054192     iterations=    14 aa     0.446557         2.25172        0.739114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51463025     iterations=    11 aa    -0.101429        -1.61493       -0.271846E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56065472     iterations=     9 aa     -1.71301       -0.800176        -1.91158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46373333     iterations=     7 aa      1.44485         1.58973       -0.476974    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99358592     iterations=    17 aa      1.77507         2.21291         1.61980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81696810     iterations=    18 aa     0.579918         2.39237        -1.24022    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99358592     iterations=    12 aa     -1.17317       -0.783941E-01     1.55950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78020936     iterations=    15 aa     0.653183       -0.897103       -0.123572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47450077     iterations=    15 aa      1.46073       -0.665385       -0.538607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48412315     iterations=    14 aa     0.772269         1.87668         2.49151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59308846     iterations=     8 aa     0.417481        0.190660       -0.894051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51463025     iterations=     7 aa     0.155640        -1.61491        0.217767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56065472     iterations=    11 aa     -2.02840       -0.427148        -2.19537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94054192     iterations=    14 aa    -0.749626       -0.584719       -0.675468E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81696810     iterations=    23 aa     0.138810         2.36173        -1.08083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56065472     iterations=    14 aa     0.247977         1.62952       -0.420536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48412315     iterations=    13 aa     -1.76734        0.297194        0.389054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23974382     iterations=     7 aa      1.18283        0.646637        -1.48657    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99358592     iterations=    11 aa     -1.15983       -0.950518         2.59671    
guidesymopt> BEST orientation guidesym value     -20.99358592     for aa     -1.173173940       -0.7839405209E-01     1.559497552     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7482863     RMS=    0.7471234475E-02
guidesymcheck> mean and sd:         0.4943164897        0.4035996515 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.7630281463        1.7630281463       -3.6243509950
      61        1.9225296410        1.9225296410       -3.4301641677
guidesymcheck> suggest replacing atom       61 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3266 E=     -119.3033538362 steps=   90 RMS= 0.65472E-02                               t=      205.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3267 E=     -118.1564574827 steps=   90 RMS= 0.75657E-02                               t=      205.4
guidesymcheck> mean and sd:         0.4292011979        0.2840042474 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.2849475285        1.4101148026       -3.6010145544
      64        1.3518407920        1.4114843213       -3.7796537385
guidesymcheck> suggest replacing atom       64 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3268 E=     -119.4587815307 steps=  117 RMS= 0.73844E-02                               t=      205.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3269 E=     -118.2504012654 steps=   68 RMS= 0.70447E-02                               t=      205.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3270 E=    -118.569686390175     steps=  145 RMS= 0.76440E-02 Markov E=    -119.748286341822     t=      205.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3271 E=    -119.868322242362     steps=  133 RMS= 0.70592E-02 Markov E=    -119.748286341822     t=      205.7
guidesymopt> initial guidesym value for identity orientation=    -20.75258548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58377670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.22764420     iterations=     9 aa     -2.08284        -1.06097       -0.463371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.22764420     iterations=    11 aa    -0.989486E-01    0.925030         1.40608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.58377670     iterations=    12 aa    -0.170522        -1.12564         1.10320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90182786     iterations=     9 aa     -1.62094       -0.185472        0.231463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99854592     iterations=    12 aa     -1.39624         1.33182        -1.09612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22764420     iterations=    18 aa     -2.43330       -0.236793       -0.814194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62967685     iterations=     9 aa     0.466745        0.874227        -1.42235    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.58377670     iterations=    13 aa      1.33176         1.58311        0.809027E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59674473     iterations=    11 aa     0.650930       -0.164938        0.976681E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.28444473     iterations=    18 aa     0.903348         1.19708        -2.62908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75875390     iterations=    12 aa     -1.44226        -1.47916         1.66940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75460537     iterations=    12 aa     -1.35526         2.68925       -0.397893    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.58377670     iterations=    14 aa     0.889622         1.89368        0.398766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82010644     iterations=    16 aa     -2.17761         2.42243        0.258881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90182786     iterations=     8 aa     0.627678E-01    -2.09366        -2.20988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22764420     iterations=     7 aa     -2.15555         2.00274        -1.32332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99854592     iterations=    15 aa      1.33916       -0.269755       -0.368847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92837445     iterations=    12 aa    -0.306598       -0.776040       -0.887213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00883173     iterations=     9 aa      1.80602        0.359954        -1.94764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93967213     iterations=    22 aa     0.532765       -0.467916        -2.94178    
guidesymopt> BEST orientation guidesym value     -21.58377670     for aa    -0.1705221216        -1.125644972         1.103196687     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8683222     RMS=    0.7059161673E-02
guidesymcheck> mean and sd:         0.4228388578        0.4142173836 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.4875396210        2.4875396210       -3.6942969950
guidesymcheck> mean and sd:         0.4032087781        0.3832025541 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5808114868        4.0683511078       -3.6942969950
      61        2.1279613730        3.0858746676       -3.5515021465
guidesymcheck> suggest replacing atom       61 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3272 E=     -119.8598847522 steps=   48 RMS= 0.56079E-02                               t=      205.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3273 E=     -118.7596090358 steps=  104 RMS= 0.77017E-02                               t=      205.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3274 E=    -119.382223738038     steps=   83 RMS= 0.56984E-02 Markov E=    -119.868322242362     t=      205.8
guidesymopt> initial guidesym value for identity orientation=    -20.46600488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75438748    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38601098     iterations=    12 aa     -1.11436       -0.981707        -1.52631    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75438748     iterations=    14 aa     -3.25195       -0.770622       -0.102143E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50942764     iterations=     5 aa     -2.18573        -1.89983       -0.272762E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34180663     iterations=     9 aa     0.639164E-01    -1.15729         1.46115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21677630     iterations=    18 aa    -0.659829        0.696911       -0.261147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52307200     iterations=    15 aa     -1.72826         2.48726       -0.217967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55626533     iterations=    11 aa      1.38043        0.462439        -1.96112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03214855     iterations=    11 aa     0.543253E-01     2.28325       -0.907298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53987798     iterations=     8 aa      1.22643         1.07672        -1.64654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03214855     iterations=    16 aa     0.450785         2.31320        -1.07450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59416712     iterations=     7 aa     0.135167       -0.356519         1.79762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58388191     iterations=    10 aa     -1.64315       -0.864844        -1.30888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33501885     iterations=    12 aa     -1.81405       -0.412038        -1.28681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03388797     iterations=     8 aa     -1.59281        -1.96056        0.324639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75438748     iterations=    15 aa      2.88808        0.555854       -0.359598E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67659744     iterations=     7 aa      1.41101        0.573835        0.872989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21677630     iterations=    12 aa     -1.06284       -0.312581         1.74678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21677630     iterations=     9 aa     -1.06295       -0.319294         1.75705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28013889     iterations=    10 aa    -0.939120        0.536148E-01     2.76721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67659744     iterations=     7 aa      1.07804        -1.11634        -1.04704    
guidesymopt> BEST orientation guidesym value     -21.34180663     for aa     0.6391640370E-01    -1.157291773         1.461154920     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3822237     RMS=    0.5698415043E-02
guidesymcheck> mean and sd:         0.4110729691        0.3250866972 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.4140019353        1.4140019353       -3.5989909522
       8        1.6236676574        1.6236676574       -3.0939716502
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3275 E=     -119.0974947333 steps=   93 RMS= 0.54653E-02                               t=      205.9
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3276 E=     -117.8724266729 steps=   86 RMS= 0.70171E-02                               t=      206.0
guidesymcheck> mean and sd:         0.3964644562        0.3020553224 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.3734540746        1.6883680472       -2.5785544531
      54        1.4790286760        2.5693978053       -3.6488377036
guidesymcheck> suggest replacing atom       54 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3277 E=     -119.3579876845 steps=  107 RMS= 0.62799E-02                               t=      206.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3278 E=     -118.9780804682 steps=   64 RMS= 0.75011E-02                               t=      206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3279 E=    -119.126509763804     steps=  129 RMS= 0.47480E-02 Markov E=    -119.382223738038     t=      206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3280 E=    -118.806183323525     steps=   85 RMS= 0.67628E-02 Markov E=    -119.382223738038     t=      206.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3281 E=    -119.293258985223     steps=   72 RMS= 0.78612E-02 Markov E=    -119.382223738038     t=      206.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3282 E=    -118.115971526374     steps=   79 RMS= 0.75001E-02 Markov E=    -119.382223738038     t=      206.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3283 E=    -119.795330418111     steps=  118 RMS= 0.77114E-02 Markov E=    -119.382223738038     t=      206.4
guidesymopt> initial guidesym value for identity orientation=    -20.55687904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75154504    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43610453     iterations=    18 aa    -0.846021         2.32255         1.19011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06388625     iterations=    15 aa     -1.86426         1.07959        0.279842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81187384     iterations=     8 aa     0.388254        -1.93075        -1.46758    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43610453     iterations=    21 aa      2.32316       -0.106811       -0.911755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16177480     iterations=    10 aa     -1.72423        -1.79225        0.244958    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43610453     iterations=    18 aa    -0.922021       -0.385946       -0.712583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98673954     iterations=    13 aa     0.159107         2.33544        -1.20862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15843942     iterations=    11 aa    -0.496123        -2.27399        0.541747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06388625     iterations=    11 aa    -0.723024         2.06904       -0.542232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72624796     iterations=     8 aa     0.936189        -1.85925        0.671708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68982847     iterations=     8 aa     0.148584        0.519378E-01     2.30293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82783542     iterations=     9 aa    -0.859130E-01    -1.66549        0.141302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47823041     iterations=     9 aa     -2.06193        0.742075        -2.03662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83300787     iterations=    23 aa      1.39461         1.50819         3.20795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75154504     iterations=     9 aa      2.61815         1.20761       -0.308051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98673954     iterations=    10 aa     -1.71846         1.15603       -0.122440E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.37735570     iterations=    20 aa     0.307205         1.14515        -2.15105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98673954     iterations=    16 aa    -0.421128E-01    -1.26117        -1.81544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15843942     iterations=    17 aa     0.822948        -2.38914         1.03473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69191758     iterations=     9 aa     0.400184        0.535836E-01    -1.31958    
guidesymopt> BEST orientation guidesym value     -21.43610453     for aa      2.323157929       -0.1068110836       -0.9117551629     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7953304     RMS=    0.7711446237E-02
guidesymcheck> mean and sd:         0.4378503856        0.3562064397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.2266949088        2.2266949088       -3.3002586880
guidesymcheck> mean and sd:         0.4472057364        0.3577490488 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.7163580663        1.9024171087       -2.7736114184
       4        1.7621388730        2.1774440980       -3.4682088111
guidesymcheck> suggest replacing atom        4 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3284 E=     -118.2806253942 steps=  100 RMS= 0.66064E-02                               t=      206.5
guidesymcheck> suggest replacing atom        6 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3285 E=     -119.6835495141 steps=  142 RMS= 0.61591E-02                               t=      206.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3286 E=    -119.311306922879     steps=  115 RMS= 0.75040E-02 Markov E=    -119.795330418111     t=      206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3287 E=    -118.421560617528     steps=   74 RMS= 0.69797E-02 Markov E=    -119.795330418111     t=      206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3288 E=    -119.642123595296     steps=  108 RMS= 0.46387E-02 Markov E=    -119.795330418111     t=      206.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3289 E=    -120.408354661768     steps=  211 RMS= 0.77304E-02 Markov E=    -119.795330418111     t=      206.8
guidesymopt> initial guidesym value for identity orientation=    -20.99601867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02631144    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.45036598     iterations=    13 aa      2.00369        -1.05790        0.196668    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15065539     iterations=    14 aa     0.514575        0.794163       -0.205539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06298604     iterations=     8 aa    -0.657564        -1.64802       -0.812785    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.45036598     iterations=     7 aa      1.30488        -1.86589       -0.307944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98208716     iterations=     6 aa     -1.66400       -0.834530        0.479835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06298604     iterations=    10 aa     -1.47297        -1.28933        -1.46132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.28358640     iterations=    20 aa    -0.209983E-01     2.33171       -0.920438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98208716     iterations=    12 aa     -1.74806        0.738062       -0.723428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07334976     iterations=     9 aa     -1.56902        -2.64096       -0.438302    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.58676932     iterations=    20 aa     0.249104         1.28312        -2.14941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81136921     iterations=    11 aa     -2.07409        0.946564        -1.66045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00716505     iterations=    12 aa     -1.45660        0.362941        -1.60676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67690685     iterations=     8 aa     -2.13610        0.866256       -0.353114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68979354     iterations=     6 aa    -0.141945        -2.97126        0.834083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.31213385     iterations=    15 aa    -0.588253       -0.803461        0.422477    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.58676932     iterations=    11 aa    -0.340961         1.06497        -1.27743    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58676932     iterations=    15 aa      1.92824       -0.860520        0.160499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07334976     iterations=    10 aa     -1.49370        -2.67594       -0.435494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.31213385     iterations=    10 aa     -1.10717         2.31760         1.33510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.31213385     iterations=     9 aa      2.13173        -1.41730        -1.32591    
guidesymopt> BEST orientation guidesym value     -21.58676932     for aa     0.2491044767         1.283121214        -2.149412489     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4083547     RMS=    0.7730413328E-02
guidesymcheck> mean and sd:         0.4350180417        0.3458357482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9797665280        1.9797665280       -3.2020040782
guidesymcheck> mean and sd:         0.4509241028        0.4128151269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.5631128793        4.5428794072       -3.2020040782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3290 E=    -119.451367908033     steps=   97 RMS= 0.50105E-02 Markov E=    -120.408354661768     t=      206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3291 E=    -119.673767537012     steps=   70 RMS= 0.45841E-02 Markov E=    -120.408354661768     t=      206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3292 E=    -120.408594656988     steps=   61 RMS= 0.72718E-02 Markov E=    -120.408354661768     t=      207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3293 E=    -119.414677938662     steps=  114 RMS= 0.65222E-02 Markov E=    -120.408594656988     t=      207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3294 E=    -120.341928088835     steps=  109 RMS= 0.78682E-02 Markov E=    -120.408594656988     t=      207.1
guidesymopt> initial guidesym value for identity orientation=    -20.66681202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23920256    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23920256     iterations=    21 aa     -1.10197        -2.45195        -1.26086    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68362853     iterations=    11 aa      1.75128       -0.283615       -0.608849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23920256     iterations=    17 aa      1.94409        -1.13419        0.102182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68362853     iterations=    10 aa    -0.888814         1.58259        -2.07037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79148877     iterations=    12 aa      1.14755        -1.28465        0.801698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79148877     iterations=     7 aa    -0.144884        -1.67000       -0.428056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79287340     iterations=    15 aa     -1.15391         1.84995       -0.211669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34505550     iterations=     7 aa    -0.539321        -1.66787        0.530233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79287340     iterations=    19 aa     -2.18727        0.534427        0.657373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67206474     iterations=    21 aa     -1.42820        0.454945E-01    -1.18572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72525661     iterations=    13 aa      1.39836        0.275464        -2.39275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67584618     iterations=    12 aa     0.828441       -0.714439       -0.186763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49440233     iterations=    10 aa     0.293574         2.68346         1.53479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68333394     iterations=     8 aa     0.458904E-01    0.169589E-01    0.530025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42923998     iterations=    12 aa    -0.522239        -2.56722         1.01675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67206474     iterations=    14 aa     -1.05963       -0.800244       -0.471850E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66589123     iterations=    14 aa     -1.03531       -0.706319        -1.04419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68355662     iterations=    11 aa    -0.290611         2.32505         1.10797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79148877     iterations=     8 aa     -1.98848       -0.107323         2.15242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79287340     iterations=    13 aa     0.322071       -0.941810       -0.760169    
guidesymopt> BEST orientation guidesym value     -21.23920256     for aa     -1.101969108        -2.451951740        -1.260859441     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3419281     RMS=    0.7868205489E-02
guidesymcheck> mean and sd:         0.4899356169        0.4233055767 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.9538025789        1.9538025789       -3.1245979950
      61        2.2152318603        2.2152318603       -2.9423478934
guidesymcheck> suggest replacing atom       61 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3295 E=     -119.7016133377 steps=   60 RMS= 0.75406E-02                               t=      207.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3296 E=     -119.8456319953 steps=   97 RMS= 0.78934E-02                               t=      207.2
guidesymcheck> mean and sd:         0.4408840834        0.3222617114 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4148778273        3.6301096876       -3.1277443139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3297 E=    -119.375811393127     steps=   70 RMS= 0.79695E-02 Markov E=    -120.341928088835     t=      207.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3298 E=    -120.268709239636     steps=  146 RMS= 0.72912E-02 Markov E=    -120.341928088835     t=      207.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3299 E=    -120.499004805797     steps=   75 RMS= 0.65382E-02 Markov E=    -120.341928088835     t=      207.4
guidesymopt> initial guidesym value for identity orientation=    -20.75358361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75586970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76428663     iterations=     8 aa     0.478101        0.922244        0.478208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58772062     iterations=    10 aa     0.621310         1.33088       -0.907296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75691085     iterations=    13 aa    -0.112058         2.28925         1.02807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46239347     iterations=     7 aa      1.85398         1.17430        -1.48804    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85994817     iterations=    11 aa     -2.61104       -0.439647       -0.367184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49117091     iterations=    11 aa     -1.60945        -1.90251         1.95562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51798965     iterations=     8 aa      1.74872         1.57755        -1.81405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58772062     iterations=    10 aa     -1.30265        0.872233         1.40987    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85994817     iterations=     7 aa    -0.877555        -2.50256        0.381747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61857257     iterations=    10 aa     0.372341        0.887875       -0.205223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76428663     iterations=     9 aa     -1.57366         2.55172        -1.62769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34010089     iterations=    11 aa      1.87763         1.44793       -0.751641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49895410     iterations=     9 aa    -0.436700        -1.90455         2.02286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49053131     iterations=    10 aa    -0.350138       -0.483843         1.64513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45631933     iterations=    13 aa     0.399573        -1.72563        -2.29761    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95509820     iterations=     9 aa      1.15243        0.312311         2.01876    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95509820     iterations=     9 aa     0.764946       -0.615090        0.320578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49211016     iterations=     7 aa    -0.799672        0.797741       -0.990636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76428663     iterations=    10 aa      1.76864        -1.97806         1.49027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70376554     iterations=     6 aa    -0.285181        0.111581        0.999031    
guidesymopt> BEST orientation guidesym value     -20.95509820     for aa     0.7649457129       -0.6150895452        0.3205784694     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4990048     RMS=    0.6538213519E-02
guidesymcheck> mean and sd:         0.4549668367        0.3144785817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4970796866        1.4970796866       -2.9913298137
guidesymcheck> mean and sd:         0.4656655326        0.3885740217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.3746765972        3.8717562838       -2.9913298137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3300 E=    -119.616974562020     steps=   76 RMS= 0.69705E-02 Markov E=    -120.499004805797     t=      207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3301 E=    -119.096594475369     steps=  125 RMS= 0.43517E-02 Markov E=    -120.499004805797     t=      207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3302 E=    -120.499807579513     steps=   97 RMS= 0.62146E-02 Markov E=    -120.499004805797     t=      207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3303 E=    -120.284018779855     steps=  107 RMS= 0.79363E-02 Markov E=    -120.499807579513     t=      207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3304 E=    -120.439749758330     steps=  146 RMS= 0.62232E-02 Markov E=    -120.499807579513     t=      207.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3305 E=    -120.679422905777     steps=   68 RMS= 0.52584E-02 Markov E=    -120.499807579513     t=      207.8
guidesymopt> initial guidesym value for identity orientation=    -20.92820583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06452245    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25293072     iterations=    11 aa     0.284225        -2.44278        0.786596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30164406     iterations=    17 aa    -0.306945        -1.15408        0.381984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06452245     iterations=    10 aa     -1.05969         2.13084         1.35461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06452245     iterations=    15 aa      2.25216       -0.300845        -1.16698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66996764     iterations=     7 aa      1.32799       -0.207752       -0.314964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66996764     iterations=     9 aa    -0.798818         2.03156        -1.62400    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30164406     iterations=    14 aa     -1.01709       -0.692751       -0.868799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44729945     iterations=    11 aa     -1.42943        -1.01398        0.164966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97511618     iterations=     8 aa     0.977844E-01    0.699503E-01     2.91505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83193259     iterations=     8 aa      2.93426       -0.306133        0.272189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07399608     iterations=     9 aa     0.107601E-02     1.11293         1.76283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06452245     iterations=    11 aa     0.578517         1.99955        0.541213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76302202     iterations=    10 aa     -1.62624        -1.15086        -1.44610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66996764     iterations=     7 aa      1.27929       -0.484088       -0.662622    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47652233     iterations=    16 aa    -0.667734        0.355119        0.165287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76302202     iterations=    16 aa     0.830666         1.24594        -1.08643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88707131     iterations=     9 aa      2.05734        -1.13638         1.23793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.30164406     iterations=    16 aa     0.741975         1.81157        0.116467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.29716489     iterations=    31 aa     -1.99802        0.945550        0.392492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70095610     iterations=    12 aa      1.79198       -0.125211E-01   -0.260291    
guidesymopt> BEST orientation guidesym value     -21.47652233     for aa    -0.6677338788        0.3551194727        0.1652867872     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6794229     RMS=    0.5258361128E-02
guidesymcheck> mean and sd:         0.4193101841        0.3271957004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6228054118        1.6228054118       -3.1690990147
guidesymcheck> mean and sd:         0.3973265320        0.2902754123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3799564723        2.1774752972       -2.5106316803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3306 E=    -119.008148772902     steps=   86 RMS= 0.67292E-02 Markov E=    -120.679422905777     t=      207.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3307 E=    -120.679544353357     steps=   96 RMS= 0.55657E-02 Markov E=    -120.679422905777     t=      207.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3308 E=    -119.773021875626     steps=  101 RMS= 0.59874E-02 Markov E=    -120.679544353357     t=      208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3309 E=    -119.729165177261     steps=  116 RMS= 0.57774E-02 Markov E=    -120.679544353357     t=      208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3310 E=    -120.259229752517     steps=   54 RMS= 0.60206E-02 Markov E=    -120.679544353357     t=      208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3311 E=    -119.919231198189     steps=   98 RMS= 0.58079E-02 Markov E=    -120.679544353357     t=      208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3312 E=    -119.110402847659     steps=   99 RMS= 0.60550E-02 Markov E=    -120.679544353357     t=      208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3313 E=    -119.987016083953     steps=   80 RMS= 0.74640E-02 Markov E=    -120.679544353357     t=      208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3314 E=    -120.221047272709     steps=   91 RMS= 0.65234E-02 Markov E=    -120.679544353357     t=      208.3
guidesymopt> initial guidesym value for identity orientation=    -21.04089511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06186822    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12098273     iterations=    14 aa     0.158182        0.998406        0.721377    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16669247     iterations=     9 aa     0.914207        -2.29872         1.30078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76132482     iterations=     6 aa     0.389702E-01   -0.794451         2.63659    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26553189     iterations=    21 aa      1.47869        -2.21934         1.17172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20260776     iterations=     9 aa      1.02151        0.498897E-01     1.58794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69661658     iterations=     8 aa     0.643712         1.39250        -1.08312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48404890     iterations=    10 aa     -1.50592        0.901927         2.03693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07716882     iterations=    13 aa     -1.91963        -1.99796         1.68606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56567220     iterations=     6 aa     -1.69244       -0.554362       -0.262287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07716882     iterations=    10 aa     -2.17695        -1.31687         1.53488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20260776     iterations=     8 aa      1.06302        0.374771         2.10787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62974179     iterations=     6 aa     0.792332        -1.32850        0.109568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48404890     iterations=     7 aa     0.880284         1.10879       -0.710328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20260776     iterations=     7 aa     -2.11851        0.832122        0.470266    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.66774789     iterations=    19 aa     -1.26859        -2.39967        -1.25425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07716882     iterations=     8 aa    -0.174833         2.12850       -0.764833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06186822     iterations=     9 aa     0.685488         3.07811       -0.814027E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.66774789     iterations=    15 aa      1.41144         2.62893         1.38036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03169372     iterations=    12 aa      2.43335        0.273526       -0.727447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44233853     iterations=     5 aa      1.50020        0.442174E-01    0.735867    
guidesymopt> BEST orientation guidesym value     -21.66774789     for aa      1.411437185         2.628927540         1.380356923     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2210473     RMS=    0.6523414917E-02
guidesymcheck> mean and sd:         0.3833480664        0.2748664772 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3489396464        1.3489396464       -2.5004964381
guidesymcheck> mean and sd:         0.4025629385        0.3011864547 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3315 E=    -120.247481633718     steps=   94 RMS= 0.73095E-02 Markov E=    -120.221047272709     t=      208.4
guidesymopt> initial guidesym value for identity orientation=    -20.97063023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01491203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96164387     iterations=    10 aa      1.86112        -2.11466        0.353790E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81140050     iterations=     8 aa     -1.05377        -1.58697         1.28360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25555752     iterations=    17 aa     -1.13216         1.93951       -0.239740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91082023     iterations=     9 aa     0.485360       -0.572111        -2.98281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01491202     iterations=    10 aa     -2.38065         1.98094       -0.773536E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52910654     iterations=    11 aa     -1.59598         1.39974        -1.63227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61641344     iterations=    10 aa      1.33957         1.50228         1.56011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98102847     iterations=     8 aa     0.369895         1.16816       -0.588229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10345361     iterations=    17 aa     0.149549         2.20264       -0.924318    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98102847     iterations=     8 aa      1.52045        0.434699        -2.22908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11604273     iterations=     8 aa     -1.89353         1.54150         1.54521    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.81111172     iterations=    15 aa      1.17224        -1.94944       -0.398814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25555752     iterations=     7 aa      1.06664        0.423960         2.19577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21138713     iterations=    17 aa     0.875325        0.495699       -0.332776    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.81111172     iterations=    10 aa     0.273757         1.08525        -2.13138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81140050     iterations=    13 aa      1.26333        0.743694        0.723773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98102847     iterations=     9 aa      1.58920        0.346264        -2.32520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80369325     iterations=    20 aa      1.74903         1.36308        -1.27421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25555752     iterations=     9 aa     0.862640       -0.356719        0.797720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15203401     iterations=    13 aa    -0.799186       -0.298355       -0.961029    
guidesymopt> BEST orientation guidesym value     -21.81111172     for aa      1.172240242        -1.949440171       -0.3988140536     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2474816     RMS=    0.7309533285E-02
guidesymcheck> mean and sd:         0.3678622739        0.2697851814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.2316540946        1.2316540946       -3.4790604539
guidesymcheck> mean and sd:         0.3831015520        0.2879496426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.3213966264        2.2863807965       -3.1426796284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3316 E=    -119.605954464411     steps=  109 RMS= 0.60519E-02 Markov E=    -120.247481633718     t=      208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3317 E=    -119.161003586859     steps=   93 RMS= 0.68301E-02 Markov E=    -120.247481633718     t=      208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3318 E=    -119.838132897339     steps=   93 RMS= 0.76191E-02 Markov E=    -120.247481633718     t=      208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3319 E=    -118.438860357189     steps=  102 RMS= 0.72189E-02 Markov E=    -120.247481633718     t=      208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3320 E=    -119.468895510685     steps=  101 RMS= 0.72955E-02 Markov E=    -120.247481633718     t=      208.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3321 E=    -119.555115778274     steps=   68 RMS= 0.78312E-02 Markov E=    -120.247481633718     t=      208.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3322 E=    -119.940489599433     steps=   66 RMS= 0.77953E-02 Markov E=    -120.247481633718     t=      208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3323 E=    -120.247486469904     steps=   57 RMS= 0.71237E-02 Markov E=    -120.247481633718     t=      208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3324 E=    -118.563646336381     steps=   94 RMS= 0.64546E-02 Markov E=    -120.247486469904     t=      208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3325 E=    -119.400927512262     steps=  209 RMS= 0.70156E-02 Markov E=    -120.247486469904     t=      209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3326 E=    -120.206192317383     steps=  109 RMS= 0.69263E-02 Markov E=    -120.247486469904     t=      209.0
guidesymopt> initial guidesym value for identity orientation=    -20.92676059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93445613    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92022519     iterations=    13 aa     0.612442E-01    0.128050E-01    0.470832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15000856     iterations=     8 aa     0.600322       -0.671604       -0.375024E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.72754021     iterations=     8 aa    -0.722288E-01    -2.49040       -0.936421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73320674     iterations=    10 aa    -0.324628        -1.98946         2.20471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11065180     iterations=    12 aa     -2.12584       -0.660376         1.29399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.26035904     iterations=    12 aa     0.770028         1.98777        0.574965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.40555314     iterations=    16 aa     0.267641E-01     1.12975         1.58223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60301593     iterations=    10 aa     -2.31949         1.28250        0.440722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.26035904     iterations=    11 aa     0.107364        -1.21396         1.66843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73320674     iterations=     7 aa    -0.469059E-01    -2.14921         2.36259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60301593     iterations=     6 aa     0.336897       -0.451475        0.373961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76410491     iterations=    18 aa     -1.83377        0.379298         2.18317    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.34617034     iterations=     8 aa     0.810521        0.399179       -0.782224    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.72754021     iterations=    15 aa     -1.02510        -2.48286        -1.19302    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.72754021     iterations=    17 aa     -1.85143        -2.23146        -1.32541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26035904     iterations=    10 aa     -1.11773        0.991516        -2.52428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83660755     iterations=    13 aa    -0.878067         1.80701       -0.810464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.40555314     iterations=     9 aa     0.699178        0.720713        0.231686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.34617034     iterations=     8 aa      1.24142        -2.27384         1.13205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73320674     iterations=    13 aa    -0.659053        -1.73770         1.94942    
guidesymopt> BEST orientation guidesym value     -21.72754021     for aa     -1.851433620        -2.231456498        -1.325408729     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2061923     RMS=    0.6926295857E-02
guidesymcheck> mean and sd:         0.3787665174        0.3316149075 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.4023361422        1.4023361422       -3.5447858834
      58        1.4625754558        1.4625754558       -3.3627735162
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3327 E=     -119.5345023210 steps=   92 RMS= 0.73120E-02                               t=      209.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3328 E=     -119.4221812801 steps=   43 RMS= 0.63218E-02                               t=      209.1
guidesymcheck> mean and sd:         0.3694895626        0.3145536252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5278207582        2.6990176763       -2.7402998527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3329 E=    -119.128847744435     steps=  103 RMS= 0.56129E-02 Markov E=    -120.206192317383     t=      209.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3330 E=    -118.821204748648     steps=   79 RMS= 0.68156E-02 Markov E=    -120.206192317383     t=      209.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3331 E=    -119.679942058021     steps=   89 RMS= 0.79102E-02 Markov E=    -120.206192317383     t=      209.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3332 E=    -119.357832797456     steps=   73 RMS= 0.46298E-02 Markov E=    -120.206192317383     t=      209.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3333 E=    -119.866012276704     steps=  131 RMS= 0.71539E-02 Markov E=    -120.206192317383     t=      209.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3334 E=    -119.906472925961     steps=  121 RMS= 0.76950E-02 Markov E=    -120.206192317383     t=      209.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3335 E=    -120.206982951275     steps=   66 RMS= 0.65070E-02 Markov E=    -120.206192317383     t=      209.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3336 E=    -120.282693335967     steps=  129 RMS= 0.62784E-02 Markov E=    -120.206982951275     t=      209.6
guidesymopt> initial guidesym value for identity orientation=    -20.58980824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68866726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54508517     iterations=     8 aa     0.540520E-01     2.01504       -0.270347    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49696787     iterations=    10 aa      1.08937        0.540388E-01    -2.47963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36288409     iterations=    17 aa     0.741559       -0.562096         2.00158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63848821     iterations=    13 aa    -0.617648        -2.03635        0.448528E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63730680     iterations=     8 aa      1.23529        0.647644        0.732589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54718662     iterations=     7 aa    -0.304337        -1.75037       -0.271054    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02286362     iterations=     5 aa      1.52471         2.21503        -1.23909    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12587137     iterations=    10 aa      2.05411        0.558809       -0.592750    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53737331     iterations=    15 aa      1.42861        -1.68326       -0.135334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53683855     iterations=    12 aa     0.129935        0.289191        -2.48723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63730680     iterations=     8 aa     0.180730         1.83329         2.26232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07318525     iterations=    10 aa     -2.00300       -0.839855       -0.380586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65751066     iterations=    10 aa     0.803805E-02     2.39384       -0.427714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12587137     iterations=    14 aa    -0.553449         2.27494         1.20407    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.53737331     iterations=    18 aa    -0.549235        0.766812       -0.376798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02286362     iterations=    17 aa     0.954690       -0.867428E-01     1.34914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63730680     iterations=     8 aa      1.25068        0.604762        0.678556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.53737331     iterations=    12 aa     -1.01102        0.491501E-01     1.28384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07318525     iterations=    16 aa      1.00611        0.235270       -0.906577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54508517     iterations=     6 aa     0.631428       -0.976245        0.691249    
guidesymopt> BEST orientation guidesym value     -21.53737331     for aa     -1.011019807        0.4915005409E-01     1.283836557     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2826933     RMS=    0.6278449824E-02
guidesymcheck> mean and sd:         0.3804638669        0.2814447369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4559621080        1.4559621080       -3.5137509071
guidesymcheck> mean and sd:         0.3753558571        0.2796337486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4895086352        2.1406033304       -3.4081926365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3337 E=    -119.814371988253     steps=   61 RMS= 0.65320E-02 Markov E=    -120.282693335967     t=      209.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3338 E=    -118.731268254699     steps=  127 RMS= 0.74103E-02 Markov E=    -120.282693335967     t=      209.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3339 E=    -118.866293445256     steps=  188 RMS= 0.78354E-02 Markov E=    -120.282693335967     t=      209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3340 E=    -119.915783818302     steps=   61 RMS= 0.62317E-02 Markov E=    -120.282693335967     t=      209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3341 E=    -119.327515852685     steps=   75 RMS= 0.70851E-02 Markov E=    -120.282693335967     t=      209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3342 E=    -119.695859156605     steps=   98 RMS= 0.68986E-02 Markov E=    -120.282693335967     t=      210.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3343 E=    -119.478228810832     steps=  137 RMS= 0.71166E-02 Markov E=    -120.282693335967     t=      210.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3344 E=    -120.325614483126     steps=   88 RMS= 0.69013E-02 Markov E=    -120.282693335967     t=      210.1
guidesymopt> initial guidesym value for identity orientation=    -20.65282990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77201860    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13932667     iterations=     9 aa     -1.33233        -1.83853        0.839140E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69836662     iterations=    11 aa     -1.77749       -0.307677        0.211382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54378636     iterations=    10 aa     -2.38714         1.20170        0.512832    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19575737     iterations=    14 aa      1.94786        0.825925       -0.453431    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19575737     iterations=    12 aa     0.773062         1.97875        0.508885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50858521     iterations=     8 aa     0.838507         1.04191        -1.51938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08210851     iterations=    18 aa      3.14568        0.843857        -1.39563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53773722     iterations=     9 aa    -0.164486E-01     1.65910        0.599989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89012355     iterations=    11 aa    -0.829944        -1.66314         2.59713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89012355     iterations=     8 aa     -1.30728       -0.353973         1.30349    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.68793841     iterations=    11 aa    -0.683423        -2.38639        -1.11785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67560190     iterations=    11 aa     -2.07401         1.32097       -0.874327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44899554     iterations=    12 aa    -0.523758        -1.24343       -0.333253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61574355     iterations=     9 aa     -1.63482        0.548559         2.04825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08210851     iterations=    10 aa     0.689086       -0.581024        0.244216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62144678     iterations=    15 aa    -0.288845        0.183285        0.768887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42146983     iterations=     7 aa    -0.947733        -1.22400       -0.959497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13932667     iterations=    28 aa      1.03373       -0.700954        -2.66284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77201860     iterations=    14 aa     -2.84898         1.01261       -0.402258E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67349899     iterations=    11 aa    -0.929796       -0.736438        -2.22543    
guidesymopt> BEST orientation guidesym value     -21.68793841     for aa    -0.6834229071        -2.386385654        -1.117849592     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3256145     RMS=    0.6901279465E-02
guidesymcheck> mean and sd:         0.3581586249        0.2737622271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3976181039        1.3976181039       -3.3790689408
guidesymcheck> mean and sd:         0.3644431184        0.2761726628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4297138106        2.0389920918       -3.5061788931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3345 E=    -120.070724552182     steps=  116 RMS= 0.65733E-02 Markov E=    -120.325614483126     t=      210.2
guidesymopt> initial guidesym value for identity orientation=    -20.66162201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65181489    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13998809     iterations=    13 aa     -2.26561        0.484071        0.642359    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82249535     iterations=    12 aa     -2.28219        0.741986        -1.04665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00244598     iterations=     8 aa      1.04200       -0.224827        -1.99322    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.65181489     iterations=    10 aa     0.122671         1.07737        -1.68559    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.65181489     iterations=     7 aa     -1.08551       -0.340793         1.94579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00244598     iterations=     7 aa     0.945685        0.144458        -1.33093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96514572     iterations=     7 aa     -2.11694       -0.707635E-01    0.946166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78467538     iterations=     6 aa      1.89631         1.28453        0.259884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00244598     iterations=     7 aa      1.05464       -0.349084        -2.18411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60967949     iterations=    11 aa      1.40893       -0.333919       -0.441942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00244598     iterations=    14 aa     -2.24640       -0.645093       -0.611047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69659514     iterations=     9 aa     -1.49272         2.71241       -0.620378E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40099725     iterations=    10 aa      1.56807       -0.408056        -2.08810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60967949     iterations=     7 aa      1.16004        -1.04287        -1.24496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38151599     iterations=    18 aa     0.258329         1.42553        0.820646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63636153     iterations=     7 aa      1.55632        0.924117        -2.08008    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.65181489     iterations=    13 aa    -0.870578        -2.35743        -1.18076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82249535     iterations=    10 aa     0.313117E-01     1.09210         1.59866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00244598     iterations=     7 aa      1.76391        -2.07441         1.26724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00244598     iterations=     6 aa     -1.16531        -1.94355        0.173894    
guidesymopt> BEST orientation guidesym value     -21.65181489     for aa    -0.8705784142        -2.357434048        -1.180757726     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0707246     RMS=    0.6573303980E-02
guidesymcheck> mean and sd:         0.3592842856        0.3105144558 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5003799015        1.5003799015       -2.9832362049
guidesymcheck> mean and sd:         0.3810953609        0.3453420781 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.5164213784        1.8402192100       -3.5686618228
      33        1.5972972532        2.0338205391       -3.2448872557
guidesymcheck> suggest replacing atom       33 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3346 E=     -119.3824028793 steps=   45 RMS= 0.72169E-02                               t=      210.3
guidesymcheck> suggest replacing atom       57 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3347 E=     -118.7703189367 steps=   70 RMS= 0.58824E-02                               t=      210.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3348 E=    -119.147496263408     steps=  130 RMS= 0.75449E-02 Markov E=    -120.070724552182     t=      210.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3349 E=    -119.975728643701     steps=  129 RMS= 0.74201E-02 Markov E=    -120.070724552182     t=      210.5
guidesymopt> initial guidesym value for identity orientation=    -20.32281831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40808786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08287101     iterations=    12 aa     0.817755       -0.351385        0.652464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71031609     iterations=    13 aa     -1.50295         1.15337        -1.11217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71154611     iterations=     9 aa     -2.18978        0.851915E-01     1.03640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41106407     iterations=     6 aa    -0.491087       -0.391940         2.83809    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78178182     iterations=    19 aa     0.845496        0.254938       -0.663940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51957436     iterations=     9 aa     0.796168         2.31548        -1.63678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35804582     iterations=    13 aa     -2.19342         1.51576        0.935872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57382208     iterations=    10 aa     -2.00250       -0.952751        -1.77998    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40808786     iterations=    14 aa    -0.283346        -2.38074       -0.968301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44055776     iterations=    10 aa    -0.417143        -2.85985        0.371361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39561594     iterations=    12 aa      2.79207       -0.172839        0.745087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08287101     iterations=    13 aa     0.410655         2.45273       -0.964710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39410078     iterations=     8 aa     -1.55204       -0.784965       -0.882071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78178182     iterations=    13 aa     -1.52250         2.50548        -1.34761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08287101     iterations=    10 aa     -1.17195         1.96217       -0.292111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57615552     iterations=     9 aa     0.359935E-01    -1.97365       -0.591193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44507305     iterations=    19 aa      1.28335         2.03646       -0.921993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08287101     iterations=    17 aa     -2.27129        0.522306        0.548580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42638565     iterations=     8 aa     -1.42716       -0.651389         1.13415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50976303     iterations=     7 aa     0.519390        -1.35988       -0.404919    
guidesymopt> BEST orientation guidesym value     -21.40808786     for aa    -0.2833460193        -2.380735052       -0.9683014862     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9757286     RMS=    0.7420077030E-02
guidesymcheck> mean and sd:         0.3821253213        0.3297173014 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8850044691        1.8850044691       -3.1374033996
guidesymcheck> mean and sd:         0.3784606696        0.2947069064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4435286099        1.6079237162       -3.4856089861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3350 E=    -119.978760167828     steps=   75 RMS= 0.78265E-02 Markov E=    -119.975728643701     t=      210.6
guidesymopt> initial guidesym value for identity orientation=    -20.34685192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43587457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82632962     iterations=    20 aa     0.806302        0.339468       -0.456506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47636939     iterations=     9 aa     -2.85372        0.207410       -0.273410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59730094     iterations=    10 aa      1.36161        -1.20321        0.901247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42007330     iterations=    19 aa     -2.61148        -2.03662       -0.140574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22710205     iterations=     9 aa    -0.401245        0.513077        -2.40124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42785019     iterations=    11 aa     0.430886        0.704900E-01     2.24277    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43587457     iterations=    11 aa      1.95181         2.01208         1.41217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76851161     iterations=    15 aa     0.430718        0.520698       -0.555789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11774300     iterations=    13 aa     0.131788       -0.931657        -1.25036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36854289     iterations=    10 aa    -0.162546        0.230868       -0.933163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56434121     iterations=     8 aa      1.61947        -2.14817        -1.14793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82632962     iterations=    23 aa     -1.73362        -1.47438        0.657047E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11774300     iterations=    10 aa     0.422352E-01     2.42031       -0.835474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36461802     iterations=    13 aa    -0.962169       -0.890584         1.31919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22710205     iterations=     8 aa    -0.480521        0.317817        -1.77765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38917190     iterations=     8 aa    -0.558067E-01   -0.108106        -2.91492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52172951     iterations=    14 aa     -2.28603        0.767783        0.950048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90511980     iterations=     8 aa     0.490731         2.00083        0.496581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82632962     iterations=    16 aa    -0.112222         1.02675         1.92229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90511980     iterations=    13 aa    -0.524233         2.14425         1.06041    
guidesymopt> BEST orientation guidesym value     -21.43587457     for aa      1.951806929         2.012081015         1.412167076     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9787602     RMS=    0.7826459034E-02
guidesymcheck> mean and sd:         0.3797417818        0.3247402230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7589104658        1.7589104658       -3.1737003104
guidesymcheck> mean and sd:         0.3913944975        0.3194610407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5839337151        1.7833887089       -3.4900953637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3351 E=    -119.387316424521     steps=  142 RMS= 0.79733E-02 Markov E=    -119.978760167828     t=      210.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3352 E=    -120.044175738934     steps=   82 RMS= 0.43019E-02 Markov E=    -119.978760167828     t=      210.7
guidesymopt> initial guidesym value for identity orientation=    -20.53147701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21830681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.61994817     iterations=    15 aa    -0.985585        0.117643         1.17081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43972884     iterations=     8 aa    -0.253738E-01    0.364247       -0.688475    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43930358     iterations=     6 aa      1.87982       -0.636394         1.99387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14761297     iterations=    20 aa      1.00173        -1.17690        -3.12768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71625554     iterations=     8 aa     0.882084         1.15979        -1.42298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89171862     iterations=    11 aa     -1.74331        -1.91159         1.75435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21830681     iterations=    16 aa     0.884270       -0.301205        0.832634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14761297     iterations=    17 aa     -1.78194         2.49325        -1.42921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14761297     iterations=    12 aa     -2.46598        0.439711        -1.06832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74548229     iterations=     6 aa    -0.780149         2.05801        -1.77280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21830681     iterations=    22 aa    -0.741022        -1.02682        -2.57513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49956985     iterations=    10 aa      1.63966        -1.51855        -2.14915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59655289     iterations=    12 aa     0.335545        -2.09346        -2.13032    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.61994817     iterations=    14 aa     0.539238        -2.22185       -0.629102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21830681     iterations=    17 aa     0.224316       -0.923611        -1.03213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20646262     iterations=     9 aa      2.09162        0.448396       -0.829082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89171862     iterations=     7 aa     -2.10986       -0.621824         1.26478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07899352     iterations=    14 aa      1.31833         2.51712        -1.14481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14761297     iterations=    14 aa    -0.222051         1.00166         1.64490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14761297     iterations=    17 aa     -1.42571        -1.72588       -0.194557E-01
guidesymopt> BEST orientation guidesym value     -21.61994817     for aa    -0.9855851937        0.1176433256         1.170806106     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0441757     RMS=    0.4301910066E-02
guidesymcheck> mean and sd:         0.3702221324        0.2950445687 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6424471059        1.6424471059       -3.6553330270
guidesymcheck> mean and sd:         0.3570884972        0.2907736347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6100215143        2.3004069531       -3.1491194109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3353 E=    -119.729750872910     steps=   85 RMS= 0.72728E-02 Markov E=    -120.044175738934     t=      210.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3354 E=    -119.093417232264     steps=  111 RMS= 0.77993E-02 Markov E=    -120.044175738934     t=      210.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3355 E=    -119.997446408161     steps=   89 RMS= 0.79790E-02 Markov E=    -120.044175738934     t=      210.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3356 E=    -119.924057498797     steps=  107 RMS= 0.47931E-02 Markov E=    -120.044175738934     t=      211.0
guidesymopt> initial guidesym value for identity orientation=    -20.75091536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50442341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75826548     iterations=     9 aa     -1.08754        0.796143         1.57794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.38706230     iterations=    14 aa    -0.580411         1.13435         2.43547    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79839665     iterations=     8 aa     0.651921         1.50950         1.67339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03003524     iterations=    17 aa    -0.111709        -2.52863        0.488871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64585479     iterations=    15 aa      1.38397        -2.54324       -0.183818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28689060     iterations=    14 aa     -2.07642        0.862158        0.365188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.38706230     iterations=    11 aa    -0.694268        -2.16162        0.621630    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50442341     iterations=    15 aa    -0.711539        0.622986        0.131631E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53027275     iterations=    17 aa     0.575282         2.07798         2.11420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.38706230     iterations=    10 aa    -0.111944         1.09526         1.78969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.28689060     iterations=     9 aa     0.943394       -0.183562        0.992916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02351060     iterations=    11 aa      2.31143        0.418241        -1.08552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03003524     iterations=    10 aa    -0.827312        -2.33773        0.244811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79839665     iterations=     7 aa      1.40572        0.507195E-01   -0.147023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64585479     iterations=     9 aa    -0.157244        0.229561       -0.757189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83899556     iterations=    15 aa     0.949835         2.97155       -0.133528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57621958     iterations=    11 aa    -0.162552        -1.48329       -0.362414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83899556     iterations=     8 aa      2.83597         1.45316       -0.117766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64585479     iterations=    13 aa    -0.278682       -0.232905         2.55046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55336362     iterations=     6 aa      2.71987       -0.937758       -0.369310    
guidesymopt> BEST orientation guidesym value     -21.50442341     for aa    -0.7115393544        0.6229858248        0.1316305470E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9240575     RMS=    0.4793093244E-02
guidesymcheck> mean and sd:         0.4307513927        0.3337294881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5531617552        1.5531617552       -3.3735689622
guidesymcheck> mean and sd:         0.4301431295        0.3444665271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8023673707        2.6298668651       -3.3747197149
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3357 E=    -118.979480059909     steps=   86 RMS= 0.66158E-02 Markov E=    -119.924057498797     t=      211.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3358 E=    -119.723952648353     steps=  117 RMS= 0.64240E-02 Markov E=    -119.924057498797     t=      211.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3359 E=    -119.957470828970     steps=  101 RMS= 0.76426E-02 Markov E=    -119.924057498797     t=      211.2
guidesymopt> initial guidesym value for identity orientation=    -20.71443633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01187640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.67423388     iterations=    14 aa    -0.889253        0.371371        0.587918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06102471     iterations=    10 aa     0.572467       -0.810461       -0.537386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01187640     iterations=    10 aa     -3.13059        0.591005         1.56804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99388564     iterations=    10 aa    -0.200310        -2.32178        0.549308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38512749     iterations=     9 aa     -1.01079        0.959837         1.15897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37116305     iterations=    13 aa     -1.38188        -2.01299       -0.993549    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87496159     iterations=    15 aa     0.329486        0.714186        0.732840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01187640     iterations=    17 aa     0.254329         2.19038        0.585783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47786127     iterations=    14 aa     0.155129         2.51031        -1.72465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58385730     iterations=     9 aa      1.97779         1.16200        0.237779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99388564     iterations=    15 aa     0.975975        0.102699        -1.58034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99388564     iterations=    13 aa     0.923658        0.219662        -1.34412    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.67423388     iterations=    12 aa     0.687270        -2.15431       -0.604588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73813922     iterations=     9 aa     -1.65894        -2.71676       -0.291246E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.67423388     iterations=    32 aa    -0.598221        -1.75347         3.34465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73813922     iterations=     6 aa    -0.501321E-01    0.130691E-01    -1.72900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99388564     iterations=    18 aa     0.982490        -2.30299        0.994984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58740885     iterations=     9 aa     0.707019        -2.86194        0.467948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99388564     iterations=    13 aa     -2.48493        0.609608E-01   -0.963379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49650680     iterations=    11 aa      1.20523         1.42395        0.455128    
guidesymopt> BEST orientation guidesym value     -21.67423388     for aa     0.6872702462        -2.154310474       -0.6045875688     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9574708     RMS=    0.7642552336E-02
guidesymcheck> mean and sd:         0.3274369402        0.2923095436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5179701443        1.5179701443       -2.8093292801
guidesymcheck> mean and sd:         0.3097804613        0.2553771692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.2453043742        1.5706180452       -3.5995871198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3360 E=    -119.464268015323     steps=   83 RMS= 0.79205E-02 Markov E=    -119.957470828970     t=      211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3361 E=    -120.084182638540     steps=  137 RMS= 0.76415E-02 Markov E=    -119.957470828970     t=      211.4
guidesymopt> initial guidesym value for identity orientation=    -20.64530571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05968475    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66582187     iterations=     8 aa     0.475095E-01    0.188327        -3.09385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54509304     iterations=    15 aa     0.576817         1.28448        -1.55005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50137557     iterations=     9 aa     0.157791       -0.600636        -1.96185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96446828     iterations=    13 aa      1.05632       -0.731658E-01    -1.41117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56673519     iterations=     9 aa     -2.33118        0.420984         1.53459    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89779464     iterations=    17 aa     -1.79486        -1.57181       -0.117239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52430011     iterations=     8 aa      1.72404        0.390085         1.73840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32297327     iterations=    11 aa    -0.142174        0.353714       -0.222390E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05968475     iterations=     7 aa      2.18277        0.551409       -0.839175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86294781     iterations=    12 aa     -1.90715        0.993688        0.221922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73213024     iterations=     9 aa     0.891289        -1.93640        -1.94408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56673519     iterations=    15 aa     -1.38196         1.51043        0.817005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51340558     iterations=     6 aa     -1.49562        -1.95434        -1.03299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71294809     iterations=    21 aa      1.83416        -2.63057       -0.366147E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72655544     iterations=    13 aa    -0.277006       -0.952705         1.29917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68180888     iterations=     8 aa     0.458571         1.50341       -0.302389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32297327     iterations=     8 aa     -2.64042        -1.50512       -0.581871    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05968475     iterations=    17 aa     -1.28775         2.07424         1.23750    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.88975188     iterations=     7 aa     0.564822         1.12503        -2.39805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52430011     iterations=    10 aa      1.60645       -0.170239         1.25294    
guidesymopt> BEST orientation guidesym value     -21.88975188     for aa     0.5648218748         1.125033126        -2.398050546     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0841826     RMS=    0.7641542188E-02
guidesymcheck> mean and sd:         0.2963968974        0.2734692955 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.2678308248        1.2678308248       -3.7245210670
      58        1.4354518968        1.4354518968       -2.5197655305
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3362 E=     -119.9044448963 steps=   85 RMS= 0.76396E-02                               t=      211.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3363 E=     -119.8803530113 steps=   82 RMS= 0.60566E-02                               t=      211.5
guidesymcheck> mean and sd:         0.3056845140        0.3087910665 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9021580649        3.3376099617       -2.5788574326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3364 E=    -119.501949240739     steps=  121 RMS= 0.59606E-02 Markov E=    -120.084182638540     t=      211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3365 E=    -119.517875930635     steps=  128 RMS= 0.73147E-02 Markov E=    -120.084182638540     t=      211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3366 E=    -119.984098001033     steps=  114 RMS= 0.67164E-02 Markov E=    -120.084182638540     t=      211.7
guidesymopt> initial guidesym value for identity orientation=    -20.77624545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91335165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11910583     iterations=    14 aa     0.895548       -0.403236        0.731711    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15431392     iterations=    15 aa     -1.23007        -2.02469        0.231878    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15431392     iterations=    10 aa     0.649354        0.447853       -0.345554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91335165     iterations=    10 aa      2.47308         1.77518       -0.645889E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76618978     iterations=    11 aa      1.82185       -0.257486        0.818454    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.09800965     iterations=     9 aa     0.258718E-01     1.06607        -1.55950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69817592     iterations=     8 aa     0.946547       -0.974480        -1.23806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69861615     iterations=    14 aa    -0.230279        -2.23243       -0.489293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13890356     iterations=     6 aa    -0.937213       -0.556756       -0.389328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79009768     iterations=     7 aa     -1.21453        -1.67852        -1.12320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52448539     iterations=    10 aa    -0.432795        0.123277         1.48315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79009768     iterations=    12 aa    -0.240911         1.22216       -0.601487E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96303107     iterations=    10 aa    -0.694606         1.73535       -0.370548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15431392     iterations=    19 aa     -2.32639       -0.643708       -0.492875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15431392     iterations=    12 aa    -0.225381        -2.44964        0.650271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13890356     iterations=    13 aa    -0.861946       -0.657360       -0.181539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15431392     iterations=    26 aa     -2.49019        0.825928       -0.970538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13890356     iterations=    16 aa    -0.275471         2.25411         1.10220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13890356     iterations=     8 aa      2.21461       -0.159435       -0.979521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95819694     iterations=    10 aa     0.307200        0.650769       -0.367420E-01
guidesymopt> BEST orientation guidesym value     -22.09800965     for aa     0.2587181535E-01     1.066066964        -1.559502472     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9840980     RMS=    0.6716445694E-02
guidesymcheck> mean and sd:         0.3163095617        0.3335805671 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4349012100        1.4349012100       -3.0536750790
      57        1.5901776992        1.5901776992       -3.6976995601
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3367 E=     -119.9189186617 steps=   72 RMS= 0.69149E-02                               t=      211.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3368 E=     -119.6179248778 steps=  103 RMS= 0.53365E-02                               t=      211.8
guidesymcheck> mean and sd:         0.3023799359        0.3359363147 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.4790388243        1.4926212912       -3.9221502167
      58        1.8823331137        3.3172343236       -2.1494029478
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3369 E=     -119.6175593743 steps=   96 RMS= 0.73897E-02                               t=      211.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3370 E=     -119.0123606049 steps=   80 RMS= 0.61192E-02                               t=      211.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3371 E=    -118.792012138769     steps=  166 RMS= 0.61229E-02 Markov E=    -119.984098001033     t=      212.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3372 E=    -119.984429250811     steps=  109 RMS= 0.59175E-02 Markov E=    -119.984098001033     t=      212.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3373 E=    -118.433382843435     steps=   83 RMS= 0.74670E-02 Markov E=    -119.984429250811     t=      212.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3374 E=    -120.177173953194     steps=  136 RMS= 0.58819E-02 Markov E=    -119.984429250811     t=      212.2
guidesymopt> initial guidesym value for identity orientation=    -20.28899406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49229344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45597553     iterations=     9 aa      2.23571        -2.27526       -0.176730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37002325     iterations=     9 aa     0.117133        0.635481        -1.98952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35570032     iterations=    14 aa      1.61562        0.748909        -1.83973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40676987     iterations=     7 aa      1.75357        -1.05242         1.77004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30407388     iterations=     8 aa      2.14287        0.876511        -1.63551    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63615306     iterations=    12 aa      2.05981        -1.62496        -1.43380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13461451     iterations=    13 aa     0.266070        0.270272         1.24800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57355271     iterations=    17 aa     -1.71346        -1.54012       -0.581586E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10894990     iterations=    11 aa     -1.94218        -1.47793        0.954742    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63954679     iterations=    10 aa     -2.32033        0.877845        0.831096    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.46950669     iterations=     6 aa     0.989931E-02     1.06456        -1.54826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67261776     iterations=    10 aa      1.31003       -0.260619         1.06065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60903443     iterations=     9 aa     -1.16690         2.13611         1.56577    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.46950669     iterations=    13 aa    -0.830150        0.476053        0.395823    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.46950669     iterations=    11 aa      1.65475        -1.43695        0.225264E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33278978     iterations=    10 aa    -0.957736        0.985885       -0.116050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40676987     iterations=     8 aa    -0.835527        -1.45927       -0.463643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27902035     iterations=     8 aa     -1.15429        0.155238       -0.163035E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57355271     iterations=     8 aa     -2.13487         1.83979        -1.25271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67124334     iterations=    17 aa    -0.751481        -1.24608        -2.15412    
guidesymopt> BEST orientation guidesym value     -21.46950669     for aa     0.9899306656E-02     1.064562465        -1.548257124     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1771740     RMS=    0.5881876907E-02
guidesymcheck> mean and sd:         0.3777706034        0.4147539665 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.9450929762        1.9450929762       -3.2253537726
      53        2.1550120747        2.1550120747       -3.5965432039
guidesymcheck> suggest replacing atom       53 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3375 E=     -119.2094505084 steps=   97 RMS= 0.77021E-02                               t=      212.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3376 E=     -120.1830357679 steps=   45 RMS= 0.58650E-02                               t=      212.3
guidesymcheck> mean and sd:         0.3693378703        0.3790086322 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.6658441828        3.8208562574       -3.5495487948
      58        1.7771915692        2.1007641479       -2.8379492036
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3377 E=     -119.8727960922 steps=   71 RMS= 0.73952E-02                               t=      212.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3378 E=     -119.6234017892 steps=  103 RMS= 0.49019E-02                               t=      212.5
guidesymcheck> new minimum improves the energy from     -120.1771740     to     -120.1830358    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3379 E=    -120.380252318133     steps=  140 RMS= 0.72844E-02 Markov E=    -120.183035767940     t=      212.5
guidesymopt> initial guidesym value for identity orientation=    -20.25504833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51534509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69829510     iterations=    10 aa    -0.799814       -0.635360       -0.685822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64171528     iterations=    14 aa     -1.13636        0.575571        -1.87138    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74999112     iterations=    11 aa    -0.108388E-02     2.24406       -0.838831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46198480     iterations=    11 aa     0.721092        0.720346E-01   -0.526847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46198480     iterations=    15 aa     0.737755       -0.212944        -1.25210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66245051     iterations=     8 aa      1.07756        -1.03979         2.81310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69829510     iterations=     7 aa      1.46633         1.57751       -0.261875    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74999112     iterations=    17 aa      1.27901         2.15983        -1.34178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40226377     iterations=     8 aa      2.82940        0.143517        0.262231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63316974     iterations=     5 aa     -1.29493         1.22404        -1.78496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39456025     iterations=    18 aa      1.02900         1.45575         1.23013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64171528     iterations=    12 aa     0.659909         2.07800        0.809262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66988028     iterations=    14 aa     -2.04293       -0.499500        -1.92934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51706977     iterations=    10 aa    -0.265212       -0.704755        -1.50615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39456025     iterations=    13 aa      1.29581        -1.28427        -1.36759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25606106     iterations=     7 aa     -1.71879        0.594156       -0.112846E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41443700     iterations=    11 aa      1.42639        0.432915        0.418722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33086202     iterations=     9 aa    -0.941709E-01    0.107813       -0.565327E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69143058     iterations=     8 aa     0.839304       -0.909629       -0.359543    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74999112     iterations=    12 aa     -2.08777        0.650140        0.628514    
guidesymopt> BEST orientation guidesym value     -20.74999112     for aa    -0.1083880671E-02     2.244055856       -0.8388310591     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3802523     RMS=    0.7284441030E-02
guidesymcheck> mean and sd:         0.4754231384        0.3017731295 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4978113613        0.3479899266 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5648601332        2.4328719801       -3.8054080351
      53        1.9016265457        2.2852329655       -3.2270230116
guidesymcheck> suggest replacing atom       53 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3380 E=     -120.2306464486 steps=   63 RMS= 0.73309E-02                               t=      212.6
guidesymcheck> suggest replacing atom       32 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3381 E=     -119.1891237838 steps=  110 RMS= 0.55815E-02                               t=      212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3382 E=    -120.157896134558     steps=  157 RMS= 0.63942E-02 Markov E=    -120.380252318133     t=      212.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3383 E=    -118.199895474538     steps=  167 RMS= 0.68065E-02 Markov E=    -120.380252318133     t=      212.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3384 E=    -119.850033019513     steps=  142 RMS= 0.79563E-02 Markov E=    -120.380252318133     t=      213.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3385 E=    -120.747215676315     steps=  100 RMS= 0.52859E-02 Markov E=    -120.380252318133     t=      213.0
guidesymopt> initial guidesym value for identity orientation=    -20.27425234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72416713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69333351     iterations=    15 aa    -0.101810        -1.62434       -0.134338    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75353241     iterations=    18 aa     -1.25584         1.63699       -0.630423E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76167108     iterations=    16 aa     -2.26667       -0.843331         1.27377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69333351     iterations=    12 aa     -2.02133       -0.510129        -1.92433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52222212     iterations=    12 aa     -1.88305       -0.161767        -1.86445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60302110     iterations=     7 aa      1.25381       -0.440382         1.86614    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51546317     iterations=    17 aa      1.27493       -0.240495        0.244494    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12988214     iterations=     5 aa    -0.617549        0.767982       -0.368394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31990773     iterations=     6 aa      1.32849       -0.970740       -0.289548E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30170132     iterations=    14 aa     -3.15376        -1.09371        0.301067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69333351     iterations=    11 aa     -1.29804        -1.22919        -1.25684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00661223     iterations=    17 aa    -0.292941         2.38509         1.00035    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12988214     iterations=    17 aa     -1.09535       -0.347581         1.81471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00661223     iterations=    13 aa      1.93109        -1.99478        -1.42261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59350026     iterations=    12 aa    -0.647021         2.35223        -1.77582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76167108     iterations=     7 aa     -1.70361         1.23235        0.205460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38305751     iterations=     7 aa     0.150895        0.844828        0.114243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59350026     iterations=     7 aa     -1.03837        -1.78417         1.16507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41497700     iterations=     9 aa      1.78961        0.525979         2.01513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27730570     iterations=     5 aa     0.593938E-01    -1.12960        -2.66076    
guidesymopt> BEST orientation guidesym value     -21.12988214     for aa     -1.095346255       -0.3475811227         1.814709718     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7472157     RMS=    0.5285883612E-02
guidesymcheck> mean and sd:         0.4302986282        0.3679838619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9058901025        1.9058901025       -2.9080653578
guidesymcheck> mean and sd:         0.4386227262        0.3559781914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7321507419        2.2067803431       -3.7500497737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3386 E=    -119.529914887090     steps=   92 RMS= 0.79162E-02 Markov E=    -120.747215676315     t=      213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3387 E=    -120.570047455759     steps=   90 RMS= 0.62233E-02 Markov E=    -120.747215676315     t=      213.2
guidesymopt> initial guidesym value for identity orientation=    -20.11723670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62865062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62259498     iterations=     9 aa    -0.508829       -0.984547        0.867336    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05546725     iterations=    35 aa      2.27207        0.185640        0.843098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23789912     iterations=    15 aa      1.43698        0.962126        -1.18622    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05546725     iterations=    11 aa    -0.640740        0.767100       -0.375622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61380904     iterations=    10 aa    -0.239488        -1.14980        -1.68450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40121120     iterations=    18 aa    -0.557620E-01    -2.34755        -2.19982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62259498     iterations=    18 aa    -0.725823       -0.795954        0.396133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62259498     iterations=    15 aa    -0.147783        -1.18288         1.49175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96668378     iterations=    18 aa     0.799773       -0.264396       -0.305995    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05546725     iterations=     9 aa     -1.05353       -0.781187         2.33777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26708449     iterations=    13 aa     -2.65787        0.818606       -0.330078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23789912     iterations=    13 aa      1.70349       -0.937145         1.89869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84413839     iterations=    13 aa      1.11655       -0.280363        -1.70697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25270545     iterations=     9 aa    -0.141007        0.157597       -0.822139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48381957     iterations=    11 aa     0.461177E-01     1.36803       -0.796017E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17372496     iterations=     8 aa    -0.218942         2.97638       -0.858258E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42257232     iterations=     7 aa     0.492428        -1.40084        -1.44078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48381957     iterations=    19 aa    -0.244068        -1.75862       -0.157527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62259498     iterations=    14 aa     0.332700        -1.30727         2.12982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84413839     iterations=    18 aa     0.476455        0.905637        0.711167    
guidesymopt> BEST orientation guidesym value     -21.05546725     for aa    -0.6407402251        0.7670997647       -0.3756224221     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5700475     RMS=    0.6223291201E-02
guidesymcheck> mean and sd:         0.4226898731        0.3657296604 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221532066        0.3734509825 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7250970736        1.8369067018       -3.2335686662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3388 E=    -120.129010593530     steps=   76 RMS= 0.78530E-02 Markov E=    -120.570047455759     t=      213.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3389 E=    -119.624929700774     steps=  114 RMS= 0.76466E-02 Markov E=    -120.570047455759     t=      213.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3390 E=    -119.293382181045     steps=   78 RMS= 0.66623E-02 Markov E=    -120.570047455759     t=      213.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3391 E=    -121.014343756284     steps=  102 RMS= 0.75350E-02 Markov E=    -120.570047455759     t=      213.4
guidesymopt> initial guidesym value for identity orientation=    -20.16446734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02754319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20042595     iterations=    12 aa     -1.11321         1.70949        0.525521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90569373     iterations=    15 aa     0.338993        -2.63124       -0.483641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44300347     iterations=    18 aa     -1.13932         1.35695        -1.72580    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02754319     iterations=     8 aa     -1.72360        -1.27189       -0.835734E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02754319     iterations=    17 aa    -0.417882         1.19148         2.15325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34288697     iterations=    12 aa      2.48228        -1.64826        0.143181E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90569373     iterations=    10 aa      1.30826        -2.22820       -0.200490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48323568     iterations=    11 aa     0.314771       -0.685619         1.41521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12543344     iterations=     9 aa     -1.77447         1.30747       -0.476424    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02754319     iterations=    17 aa    -0.895024         1.16114         2.67803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22115312     iterations=     9 aa      1.91274       -0.187341       -0.169921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15631339     iterations=    11 aa     -2.53902       -0.560975        -1.06098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22784896     iterations=    16 aa    -0.337732       -0.179358        -2.67379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90569373     iterations=    15 aa    -0.424298        0.382042        0.762912E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51712861     iterations=    14 aa     -1.21822         1.12111         1.24700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41120751     iterations=     8 aa    -0.377203       -0.280736        0.961382E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02754319     iterations=    14 aa     0.354334        0.981356        0.943489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44300347     iterations=     6 aa     0.948038        -1.88602        -1.88971    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22115312     iterations=    11 aa      1.62569         1.16647        0.785077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19690242     iterations=     9 aa     -2.43578        -1.43135        0.599168E-01
guidesymopt> BEST orientation guidesym value     -21.02754319     for aa      1.022764011        0.2020044953       -0.9344280464     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0143438     RMS=    0.7535012915E-02
guidesymcheck> mean and sd:         0.4502367206        0.3281890731 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.4363830238        1.4363830238       -3.7706729387
      14        1.4502316628        1.4502316628       -3.0048517371
guidesymcheck> suggest replacing atom       14 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3392 E=     -120.3896620520 steps=   69 RMS= 0.70737E-02                               t=      213.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3393 E=     -119.0662956182 steps=  127 RMS= 0.72474E-02                               t=      213.6
guidesymcheck> mean and sd:         0.4482924840        0.3163017637 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6646886954        3.1010717192       -3.1291702899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3394 E=    -117.769393588140     steps=  160 RMS= 0.77052E-02 Markov E=    -121.014343756284     t=      213.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3395 E=    -120.138316899425     steps=   83 RMS= 0.69327E-02 Markov E=    -121.014343756284     t=      213.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3396 E=    -120.561533733286     steps=   70 RMS= 0.79856E-02 Markov E=    -121.014343756284     t=      213.8
guidesymopt> initial guidesym value for identity orientation=    -20.32213767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20015930    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20015930     iterations=    12 aa      1.45443        -2.19490         1.36735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23342731     iterations=    11 aa     -1.69127        -1.77234         1.03060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73008174     iterations=    15 aa     0.401321        -1.02570         1.71898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26704710     iterations=     8 aa    -0.463808       -0.238359       -0.914407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64784827     iterations=     9 aa     -1.83883         1.97781       -0.947065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57573214     iterations=    11 aa      2.00735       -0.420450         1.83605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57573214     iterations=    13 aa    -0.765434        -1.52513       -0.826835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73008174     iterations=    15 aa      2.47537       -0.429885        -1.20038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73008174     iterations=    10 aa     0.312414        -1.02992         1.57871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40937090     iterations=    12 aa     0.574878       -0.226046         1.71115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50212678     iterations=    13 aa    -0.842957       -0.679030        0.152551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32730468     iterations=     7 aa    -0.494879        -1.83855        -1.10480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64438204     iterations=     8 aa      1.57625       -0.178238       -0.238135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40663387     iterations=    12 aa      2.99943       -0.151860        0.909414E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64784827     iterations=    20 aa     0.183022        0.842832         1.91670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36343078     iterations=     9 aa      1.55711        -1.53019       -0.687817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45225164     iterations=    14 aa      1.72763        0.673313E-01   -0.590244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63546974     iterations=     5 aa    -0.206269        0.353454        -1.07916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64438204     iterations=    18 aa      1.52442        0.472760        0.407592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70605560     iterations=     8 aa    -0.275942        -1.15205        -1.75529    
guidesymopt> BEST orientation guidesym value     -21.20015930     for aa      1.454428937        -2.194901830         1.367350093     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5615337     RMS=    0.7985595490E-02
guidesymcheck> mean and sd:         0.4534135567        0.3398091960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4651654747        0.3742792398 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3397 E=    -119.703381039782     steps=  106 RMS= 0.77230E-02 Markov E=    -120.561533733286     t=      213.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3398 E=    -119.283806757282     steps=   67 RMS= 0.79252E-02 Markov E=    -120.561533733286     t=      213.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3399 E=    -119.499665349232     steps=   83 RMS= 0.76909E-02 Markov E=    -120.561533733286     t=      213.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3400 E=    -120.656502809228     steps=   80 RMS= 0.65727E-02 Markov E=    -120.561533733286     t=      214.0
guidesymopt> initial guidesym value for identity orientation=    -20.09248544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01269901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38668944     iterations=     7 aa     0.507869        -1.53597        0.450563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24989428     iterations=    15 aa      1.12196        -1.36034        -1.39778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24989428     iterations=     8 aa     0.451840        -2.34865         2.36252    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01269901     iterations=    12 aa     -1.45293        -1.61180        0.631541E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01269901     iterations=    19 aa      1.04802        0.825855E-01    -1.28684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82534503     iterations=     9 aa     -1.60706        0.736773        -1.78577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38668944     iterations=    18 aa      2.30319        0.197786         2.24298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77593148     iterations=     8 aa      1.89433        -1.69448        0.793772E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40258769     iterations=    10 aa     -2.39029       -0.669084         1.14942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08475734     iterations=    15 aa      1.47509         2.18808         1.24974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08649196     iterations=    13 aa      1.68827        0.919620         1.25414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40258769     iterations=    12 aa    -0.685002         2.12063       -0.464617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77593148     iterations=     9 aa    -0.711166       -0.189694         2.10390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14079365     iterations=    13 aa     0.119175       -0.641891        0.918268    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38668944     iterations=    17 aa      1.51379       -0.999114         1.44274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94314430     iterations=    17 aa     -1.41319         1.02481        0.152309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24989428     iterations=    21 aa    -0.336801        -2.01475         2.00202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32239698     iterations=     7 aa    -0.893891       -0.447925        -1.02298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41926051     iterations=    15 aa      1.91142         1.15320       -0.279752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94314430     iterations=    14 aa     0.450806         1.96856        -1.48518    
guidesymopt> BEST orientation guidesym value     -21.01269901     for aa     -1.452932536        -1.611795125        0.6315406995E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6565028     RMS=    0.6572684572E-02
guidesymcheck> mean and sd:         0.4556694728        0.3403005107 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4652828322        0.3506614884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3401 E=    -120.493807581947     steps=   78 RMS= 0.76874E-02 Markov E=    -120.656502809228     t=      214.1
guidesymopt> initial guidesym value for identity orientation=    -20.14420230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00699835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50455178     iterations=     8 aa     0.653455         2.09170        0.237928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75101681     iterations=     8 aa    -0.429601        0.467467        0.115440E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14748839     iterations=     7 aa    -0.473452E-02    -1.81854         1.47749    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00699835     iterations=    20 aa     -2.05949       -0.753092       -0.491606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36170601     iterations=     9 aa    -0.979226        -2.90935       -0.246726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07967065     iterations=     8 aa      1.96630       -0.816102       -0.284379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10973028     iterations=     8 aa    -0.642491         2.88170       -0.236378E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22419533     iterations=    12 aa     0.948230        -1.63425        -1.64827    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00699835     iterations=     9 aa    -0.248169         1.13781         1.82226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03515630     iterations=     7 aa     0.911612        -1.45730         1.94024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49058006     iterations=    11 aa      2.65363         1.38111        -1.49049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03515630     iterations=    23 aa    -0.193911        -1.42578        0.857052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21736428     iterations=     8 aa     0.660691E-01    -1.86943        0.414072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07967065     iterations=     9 aa     -1.02921       -0.148798        0.541310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12434823     iterations=     8 aa     -1.46014       -0.264381         1.02662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35634499     iterations=    16 aa    -0.870335       -0.579178       -0.566823E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75101681     iterations=     7 aa      2.58611       -0.315002        0.559463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50829894     iterations=    10 aa      1.98650        0.359684        -2.11834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01451968     iterations=     8 aa      1.56739         2.49379       -0.634610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50455178     iterations=     8 aa     0.899299         1.98939        0.100245    
guidesymopt> BEST orientation guidesym value     -21.00699835     for aa     0.5959263806        0.7955136220        0.2737565745     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4938076     RMS=    0.7687396891E-02
guidesymcheck> mean and sd:         0.4660841289        0.3859839378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6512112935        1.6512112935       -3.2357907469
guidesymcheck> mean and sd:         0.4469569307        0.3494467219 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3402 E=    -119.417033236061     steps=  131 RMS= 0.76347E-02 Markov E=    -120.493807581947     t=      214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3403 E=    -120.493750110312     steps=   57 RMS= 0.67398E-02 Markov E=    -120.493807581947     t=      214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3404 E=    -120.471753426380     steps=   72 RMS= 0.49172E-02 Markov E=    -120.493750110312     t=      214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3405 E=    -120.210856250142     steps=   61 RMS= 0.62023E-02 Markov E=    -120.493750110312     t=      214.3
guidesymopt> initial guidesym value for identity orientation=    -20.38307241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61407263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63110944     iterations=     9 aa     -1.11917       -0.544503E-01    -1.83133    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98576181     iterations=     8 aa     0.387261         1.15435        -2.10231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61407263     iterations=     7 aa      2.68281        -1.38503        0.450944E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30849296     iterations=    10 aa      1.11291         2.27822         1.31594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60221101     iterations=    15 aa    -0.837729         1.41948        -2.84868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42456459     iterations=     8 aa     0.111677        -1.96923       -0.111277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61407263     iterations=    15 aa     -1.13716        -2.87776       -0.183466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33947108     iterations=     7 aa     -1.02753        0.778361        -1.74003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60221101     iterations=     8 aa      1.84486        -1.80161        -1.46301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57414458     iterations=     9 aa     0.721217E-01    0.919729         2.01483    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08139377     iterations=    20 aa    -0.817016        -2.05402        0.379020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14437172     iterations=    10 aa    -0.446342        -1.86902        -1.00656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11460525     iterations=     8 aa      1.45635       -0.349433         1.97315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98576181     iterations=     9 aa    -0.787581        0.582042        0.171231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98576181     iterations=     8 aa    -0.955887        0.309817        0.763442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45795481     iterations=     8 aa      1.21628        -2.31330        0.221335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98576181     iterations=    12 aa     0.324791         1.15031        -2.01838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48650507     iterations=    10 aa     0.432145         1.39246       -0.490985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46613544     iterations=    17 aa      1.24085         1.20741         1.09176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98576181     iterations=     8 aa      1.81646        -1.18497        0.174261    
guidesymopt> BEST orientation guidesym value     -21.08139377     for aa    -0.8170156079        -2.054016838        0.3790195533     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2108563     RMS=    0.6202305226E-02
guidesymcheck> mean and sd:         0.4519666828        0.3248316585 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197646003        0.2940924741 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.3108287354        2.2934276402       -3.6070089765
      50        1.3282361823        1.6856024065       -2.8438346646
guidesymcheck> suggest replacing atom       50 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3406 E=     -120.6355122921 steps=  134 RMS= 0.65547E-02                               t=      214.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3407 E=     -119.4645941652 steps=   63 RMS= 0.75550E-02                               t=      214.4
guidesymcheck> new minimum improves the energy from     -120.2108563     to     -120.6355123    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3408 E=    -119.452792759595     steps=  121 RMS= 0.56530E-02 Markov E=    -120.635512292147     t=      214.5
guidesymopt> initial guidesym value for identity orientation=    -20.08794518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06823899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11712169     iterations=    10 aa     0.826244       -0.382423       -0.851164    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06823899     iterations=    10 aa     -1.86709        -1.14846       -0.315218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01173297     iterations=    10 aa     -1.55216        0.699705        0.391683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27494515     iterations=    10 aa      1.78353        0.511151        -2.04860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05913565     iterations=    16 aa    -0.819619        -1.27027        -1.20860    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41313270     iterations=     9 aa      1.61797        0.196322       -0.243069E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16599247     iterations=    10 aa      2.02258       -0.936981E-02     1.33177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31107677     iterations=    10 aa      2.91236       -0.694488        0.123351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74942819     iterations=     8 aa      1.24904         1.13856        -2.96102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58223285     iterations=    12 aa     -2.26116        0.819849        0.352169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36454454     iterations=    11 aa     0.330631       -0.809204         1.32704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74942819     iterations=    10 aa     -1.05139        0.187658        0.909663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25952765     iterations=     5 aa    -0.997059         1.78363        -1.32204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74942819     iterations=    10 aa     -1.08533       -0.836769         2.36222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05913565     iterations=     9 aa     0.821631E-01    -1.39737       -0.174279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41313270     iterations=    19 aa     -1.47122        0.520041       -0.758997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41104204     iterations=    10 aa      2.32342         1.23163       -0.650116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01173297     iterations=     9 aa      1.59733        0.456739         1.53336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33299650     iterations=     7 aa     0.796107        -2.44419         1.85070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16599247     iterations=     7 aa    -0.489545E-02     1.41765       -0.991589    
guidesymopt> BEST orientation guidesym value     -21.06823899     for aa     -2.331290059       -0.1486136824E-01   -0.8970547768     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6355123     RMS=    0.5652951350E-02
guidesymcheck> mean and sd:         0.4237710521        0.3278436261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4739139703        1.4739139703       -2.8826337441
guidesymcheck> mean and sd:         0.4091883858        0.3147467275 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3409 E=    -119.763614353780     steps=   89 RMS= 0.67846E-02 Markov E=    -120.635512292147     t=      214.6
guidesymopt> initial guidesym value for identity orientation=    -19.96495888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69071781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02164487     iterations=     7 aa     0.955781       -0.153188         2.02084    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69071781     iterations=    20 aa    -0.658874       -0.749212        0.374409    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69071781     iterations=    10 aa      2.27089       -0.306594       -0.870715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12052620     iterations=     9 aa     0.868324        -1.65562       -0.375024    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30317727     iterations=    10 aa     0.102292E-01   -0.735075        0.808330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50075203     iterations=     8 aa     0.943498       -0.659996        0.408312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16555259     iterations=    19 aa     -1.30928         1.25210         1.40412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44458993     iterations=    10 aa    -0.629077E-01     1.13931        -1.48776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50075203     iterations=    17 aa     0.821188       -0.795202        0.126128    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69071781     iterations=    25 aa     0.751163E-01    -1.15667         1.79297    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69071781     iterations=    17 aa     0.514959         2.20294        0.784196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43019225     iterations=    17 aa      2.38169         1.23623         1.31654    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69071781     iterations=    21 aa     0.225350E-02     2.35108         1.01487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93423034     iterations=    13 aa     -2.13165        -1.03245       -0.944288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92650519     iterations=     9 aa     -1.89324        -1.75947       -0.869308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96664183     iterations=    14 aa     -2.49631        0.331768         1.46690    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69071781     iterations=    13 aa    -0.337098E-01     2.35775         1.02945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18361785     iterations=    12 aa    -0.859132        -1.65179       -0.136096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29350047     iterations=     8 aa     0.108163        0.441466         2.00859    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74265085     iterations=    16 aa     0.434337        -2.30569         1.05962    
guidesymopt> BEST orientation guidesym value     -20.74265085     for aa     0.4343365715        -2.305690502         1.059616266     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7636144     RMS=    0.6784606635E-02
guidesymcheck> mean and sd:         0.4497779494        0.3450823926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5691126708        1.5691126708       -3.9325228635
guidesymcheck> mean and sd:         0.4561555102        0.3768252338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7888224843        3.3579351552       -3.9325228635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3410 E=    -119.618558376080     steps=  114 RMS= 0.63032E-02 Markov E=    -119.763614353780     t=      214.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3411 E=    -120.014791871096     steps=   76 RMS= 0.68388E-02 Markov E=    -119.763614353780     t=      214.7
guidesymopt> initial guidesym value for identity orientation=    -20.02205984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53284912    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36518734     iterations=    10 aa     0.745500         2.04877         1.48656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47226633     iterations=    11 aa    -0.154038        0.987740        -1.02257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21529273     iterations=     8 aa    -0.644839        -1.60459         1.35026    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53284912     iterations=     8 aa    -0.866397       -0.418596       -0.371526    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60905578     iterations=     8 aa     -1.85850        0.929355        0.454101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88142542     iterations=     9 aa      1.41471       -0.188997        -2.63910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05896715     iterations=    14 aa     -2.32649         1.82851        0.718635E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00309049     iterations=    11 aa     0.108661         2.24910        -1.95702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08915237     iterations=     8 aa    -0.925903        -1.87567         1.07157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98530922     iterations=     8 aa    -0.307248        0.587199        -3.07943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00309049     iterations=    10 aa      1.44500        0.169349        0.467649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07549463     iterations=     6 aa      1.37283       -0.707447       -0.138038    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60905578     iterations=    12 aa     -2.15149        -1.32925         1.51453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05896715     iterations=    14 aa     -1.63888         2.45746       -0.155937E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67682999     iterations=     8 aa     0.124049         1.08469         1.15361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27468086     iterations=    10 aa     0.214403        -1.12779        -1.99123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59174974     iterations=     8 aa     0.668814       -0.176201        0.732635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47226633     iterations=    12 aa      1.87815        -1.16543        0.342374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47226633     iterations=    10 aa     0.198470        -2.26928       -0.685494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12580204     iterations=    11 aa     0.803774         1.39813       -0.642699    
guidesymopt> BEST orientation guidesym value     -20.67682999     for aa     0.1240492973         1.084689479         1.153612348     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0147919     RMS=    0.6838807361E-02
guidesymcheck> mean and sd:         0.4710876751        0.3587578012 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6147466620        1.6147466620       -3.2965738149
guidesymcheck> mean and sd:         0.4904631917        0.4344802020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.7833449529        3.5429550053       -2.9792065419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3412 E=    -119.697879958530     steps=  132 RMS= 0.63582E-02 Markov E=    -120.014791871096     t=      214.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3413 E=    -119.162994192735     steps=  102 RMS= 0.61800E-02 Markov E=    -120.014791871096     t=      214.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3414 E=    -120.032556582952     steps=   89 RMS= 0.64951E-02 Markov E=    -120.014791871096     t=      214.9
guidesymopt> initial guidesym value for identity orientation=    -20.01680432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53375590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15209754     iterations=     9 aa     0.400886        0.613995       -0.429444    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53375590     iterations=    11 aa      1.81745        -2.11229        -1.37006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35077402     iterations=     9 aa    -0.236736       -0.747227       -0.197617E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13777958     iterations=     9 aa     -2.09552         2.06252       -0.535719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09225848     iterations=     8 aa      1.54191        0.713418         1.27921    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56841717     iterations=     9 aa     0.936712         2.20191        -1.32272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08745108     iterations=    11 aa     -1.83503        0.964937        -1.00645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26449022     iterations=    20 aa    -0.951911       -0.648368        -1.05922    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68988496     iterations=    17 aa     0.442001        0.955109        0.549812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33342012     iterations=     7 aa      1.65465        0.913708        0.580163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35077402     iterations=     9 aa    -0.631467       -0.533178        -1.08449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13777958     iterations=    10 aa     0.339394       -0.379270        -2.42114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53375590     iterations=     8 aa    -0.272393       -0.932683         1.14311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29093385     iterations=     9 aa    -0.221840         1.17859        0.344906    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56841717     iterations=     8 aa     0.288221        -1.08847       -0.908130    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00926757     iterations=    11 aa    -0.910381         1.41212        0.288447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33342012     iterations=    12 aa     -1.24206        0.481505       -0.776601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54950312     iterations=     7 aa     -2.39611        0.687829        0.294292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01538526     iterations=    10 aa    -0.982014        -1.79768         1.76620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54950312     iterations=    10 aa     -2.55737       -0.136881        0.561072    
guidesymopt> BEST orientation guidesym value     -20.68988496     for aa     0.4420011591        0.9551092573        0.5498121755     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0325566     RMS=    0.6495148296E-02
guidesymcheck> mean and sd:         0.4704963028        0.3661994989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7118918752        1.7118918752       -3.2894070664
guidesymcheck> mean and sd:         0.4955648251        0.4410829537 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.7768536697        3.5405783380       -2.9803374521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3415 E=    -119.160344966029     steps=  188 RMS= 0.64284E-02 Markov E=    -120.032556582952     t=      215.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3416 E=    -119.729824619552     steps=  138 RMS= 0.74708E-02 Markov E=    -120.032556582952     t=      215.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3417 E=    -120.020734371666     steps=   91 RMS= 0.65892E-02 Markov E=    -120.032556582952     t=      215.2
guidesymopt> initial guidesym value for identity orientation=    -20.03330717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64010107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04283175     iterations=     9 aa     0.724110E-01   -0.170652       -0.551592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25867905     iterations=     9 aa     -1.47908       -0.469160       -0.164488E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35306407     iterations=    11 aa      1.61517        0.963940        0.628760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51181905     iterations=    11 aa      2.04305       -0.838914        0.441964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13880270     iterations=    19 aa     0.779718       -0.429730         1.37866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51181905     iterations=     8 aa    -0.901302        -1.39097         3.08793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29752421     iterations=    11 aa     -1.96739        0.875552        -1.37632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03951116     iterations=    12 aa     0.445111         1.66913        -2.11521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60436574     iterations=    12 aa     0.595323        0.801698         2.92119    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68284626     iterations=    12 aa      1.23999        0.781574         2.39922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04814380     iterations=     9 aa     -1.07514        -1.19976        -1.47805    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31759311     iterations=    16 aa    -0.801101        -1.72556       -0.901624E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51181905     iterations=     8 aa      2.32360        0.601212E-01    0.881420    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68284626     iterations=     9 aa    -0.448247E-01    -1.19037        -1.41511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40481659     iterations=     7 aa    -0.388304         2.00097        0.747190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03933073     iterations=    10 aa      2.25792         1.54393        0.778541E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22642926     iterations=    12 aa     0.208397        0.389679       -0.806169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51181905     iterations=     9 aa     0.275419         1.11472        -1.87637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60436574     iterations=     8 aa    -0.555853         2.53262       -0.600524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42063167     iterations=    10 aa    -0.296384        0.520468       -0.581822    
guidesymopt> BEST orientation guidesym value     -20.68284626     for aa      1.239985132        0.7815743180         2.399221975     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0207344     RMS=    0.6589206084E-02
guidesymcheck> mean and sd:         0.4647849015        0.3565557229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0681077236        2.0681077236       -3.4970429060
guidesymcheck> mean and sd:         0.4897017072        0.4232806816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.7415917313        3.5807490159       -2.9876617414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3418 E=    -119.687959373839     steps=   63 RMS= 0.74686E-02 Markov E=    -120.020734371666     t=      215.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3419 E=    -119.808805077773     steps=   99 RMS= 0.67493E-02 Markov E=    -120.020734371666     t=      215.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3420 E=    -119.330639884114     steps=   88 RMS= 0.55567E-02 Markov E=    -120.020734371666     t=      215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3421 E=    -120.018137168574     steps=  111 RMS= 0.75983E-02 Markov E=    -120.020734371666     t=      215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3422 E=    -120.247380846784     steps=  241 RMS= 0.56214E-02 Markov E=    -120.018137168574     t=      215.6
guidesymopt> initial guidesym value for identity orientation=    -20.68775223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69371330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18665657     iterations=    10 aa     -2.25210       -0.101716         1.06232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99959266     iterations=     8 aa     0.981280       -0.349190        -1.48292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74297214     iterations=    38 aa     -1.10440       -0.324111        -1.04173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93714784     iterations=    10 aa      1.05706        -2.12200       -0.426837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99959266     iterations=    10 aa    -0.258046         1.21997         2.37767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95364305     iterations=    13 aa    -0.147553        0.410663        -1.29258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99690933     iterations=    11 aa      2.28521        0.179021        0.961029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89542278     iterations=    14 aa      1.00852        0.197112        -1.11673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93714784     iterations=    17 aa    -0.773560        0.286096        0.607365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95364305     iterations=     9 aa      1.82611        -2.05155       -0.152728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74297214     iterations=     8 aa    -0.985521         2.14779         1.30093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99959266     iterations=     7 aa     -2.24257       -0.824914E-01   -0.472847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99690933     iterations=    12 aa    -0.231742        -2.30238        -1.01263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53656086     iterations=    12 aa    -0.487528       -0.837338        -1.27382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78923202     iterations=     8 aa    -0.805647        -1.50361       -0.821595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75251809     iterations=    17 aa     -2.22294         1.56923         1.37519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64257829     iterations=    10 aa     0.932332        0.999135        0.224657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78923202     iterations=    14 aa     -1.82494        0.477641         1.92731    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18665657     iterations=    10 aa    -0.539406        -1.21003        -1.99823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51433965     iterations=     5 aa     0.279900        0.196365        0.111244    
guidesymopt> BEST orientation guidesym value     -21.18665657     for aa    -0.5394062618        -1.210030775        -1.998228359     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2473808     RMS=    0.5621375597E-02
guidesymcheck> mean and sd:         0.4550010208        0.3604889530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6557187686        1.6557187686       -3.5670082992
guidesymcheck> mean and sd:         0.4622592656        0.3892275018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8036540061        1.8874948752       -3.3681053716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3423 E=    -119.631199831416     steps=  162 RMS= 0.75866E-02 Markov E=    -120.247380846784     t=      215.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3424 E=    -119.944803022471     steps=  114 RMS= 0.56765E-02 Markov E=    -120.247380846784     t=      215.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3425 E=    -120.300447882690     steps=   89 RMS= 0.50680E-02 Markov E=    -120.247380846784     t=      215.9
guidesymopt> initial guidesym value for identity orientation=    -20.20241584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59163005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66623089     iterations=    10 aa     0.691945         1.19580        -2.41975    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66623089     iterations=    12 aa    -0.793866        0.640525        0.902613E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19460021     iterations=    10 aa     0.683454E-01     1.25884        0.759579    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66623089     iterations=    12 aa      2.11564       -0.513935        0.573007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45312939     iterations=    13 aa    -0.257848        -1.17366         1.26925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61706390     iterations=    11 aa     -1.13667        -1.82570        0.239608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61706390     iterations=    16 aa     0.625331        -2.30793         1.11838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99967358     iterations=     8 aa     -1.95346         2.30087       -0.466328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19714021     iterations=     7 aa      1.45555        -1.65808         1.47374    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66623089     iterations=    10 aa     -1.46532        -2.18513        -1.45714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43430286     iterations=    11 aa      1.20521       -0.978142         2.29916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22580442     iterations=    13 aa      1.36584         1.14700        -1.50682    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66623089     iterations=     9 aa     -1.07362        0.125995         1.11003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34993652     iterations=    14 aa     -1.49099       -0.400449        0.895390E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38377287     iterations=    16 aa     0.604710       -0.719453       -0.579893    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66623089     iterations=    16 aa      1.52137         2.47209         1.59774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45312939     iterations=    14 aa    -0.917338       -0.626599       -0.727161E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58866759     iterations=    16 aa     0.878504        0.649480         2.71612    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66623089     iterations=    17 aa      1.17430         1.10487        -2.87265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61706390     iterations=    13 aa    -0.471318E-01     1.10715         1.46077    
guidesymopt> BEST orientation guidesym value     -20.66623089     for aa     0.6919454123         1.195799471        -2.419746701     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3004479     RMS=    0.5068015887E-02
guidesymcheck> mean and sd:         0.5203430443        0.3343045337 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5009327279        0.3610915324 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.9667773933        2.7461717174       -3.3973357442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3426 E=    -119.742966832851     steps=   77 RMS= 0.66084E-02 Markov E=    -120.300447882690     t=      215.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3427 E=    -119.917644908548     steps=  200 RMS= 0.73142E-02 Markov E=    -120.300447882690     t=      216.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3428 E=    -118.538567328815     steps=  131 RMS= 0.72686E-02 Markov E=    -120.300447882690     t=      216.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3429 E=    -118.622310582907     steps=  119 RMS= 0.74745E-02 Markov E=    -120.300447882690     t=      216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3430 E=    -120.624973169241     steps=  142 RMS= 0.65390E-02 Markov E=    -120.300447882690     t=      216.3
guidesymopt> initial guidesym value for identity orientation=    -20.21062526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15607526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32464640     iterations=    12 aa     0.792967        -1.91437        0.759113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39144658     iterations=    12 aa      1.39384        -1.34371        -1.43465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33333828     iterations=    10 aa     -1.49135       -0.569644       -0.316321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75148415     iterations=    13 aa     -2.10145        0.533005        0.453317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29003971     iterations=    15 aa     -1.45010         2.38193        0.189626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60061128     iterations=    15 aa      1.07539        0.303387E-01    -1.37184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46110702     iterations=     9 aa    -0.840749        -1.50570        0.399598E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75148415     iterations=    12 aa     -2.00482        -1.56975         1.35391    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15607526     iterations=     8 aa      1.80970        -1.22485        0.103727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29003971     iterations=     7 aa     0.102732       -0.358147        0.202182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75148415     iterations=    14 aa     -2.25069       -0.490843        0.956242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94903341     iterations=    11 aa      1.95446         1.02191       -0.352789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53133599     iterations=     9 aa    -0.300930        0.246586       -0.117873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15451797     iterations=     9 aa     -2.66417       -0.743220        -1.24564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30626245     iterations=    10 aa     0.235972         2.84150         1.55037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60061128     iterations=     9 aa      1.07293        0.393194E-01    -1.35670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50158042     iterations=    24 aa     0.156747        0.868162E-01    -1.55862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30626245     iterations=    11 aa    -0.872624        0.529554       -0.647149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15451797     iterations=     9 aa     0.990264E-03    0.855503       -0.266823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29003971     iterations=    17 aa     -2.11927         1.87737        0.330281    
guidesymopt> BEST orientation guidesym value     -21.15607526     for aa      2.274763620       -0.1047226197        0.7069371379     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6249732     RMS=    0.6539033990E-02
guidesymcheck> mean and sd:         0.4010582298        0.3010094669 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4603422072        1.4603422072       -3.7620226927
guidesymcheck> mean and sd:         0.4037316918        0.2887394355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.3023351478        1.6228016414       -3.6286538168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3431 E=    -118.521462274768     steps=   91 RMS= 0.47180E-02 Markov E=    -120.624973169241     t=      216.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3432 E=    -120.734263585356     steps=   92 RMS= 0.75326E-02 Markov E=    -120.624973169241     t=      216.4
guidesymopt> initial guidesym value for identity orientation=    -20.27619599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17076691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23646894     iterations=     7 aa     0.714775E-01     1.92438        -2.12850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41267169     iterations=    23 aa     -3.07948       -0.544256        0.613067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53836694     iterations=     7 aa     -1.05546         1.39579         1.88553    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58796098     iterations=    12 aa    -0.192637        -1.08868        0.578946E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41267169     iterations=     9 aa     -3.08108       -0.508466        0.612973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38670646     iterations=    10 aa      1.41360        -1.05177        -2.28149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84781380     iterations=     8 aa     0.812909         2.37973        -1.30573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06609313     iterations=    17 aa     -1.13824       -0.376119E-01    -1.89746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66603336     iterations=     7 aa     0.508375       -0.643366       -0.899221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41267169     iterations=     7 aa    -0.186326         2.74552        0.523065E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43659366     iterations=    10 aa      1.17492        -1.79134        0.956369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84781380     iterations=    11 aa     0.666687       -0.756522       -0.355299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00294495     iterations=    10 aa    -0.401710         2.35845        0.980836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06609313     iterations=    10 aa     -1.19265        0.127244        -2.14109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36473335     iterations=    11 aa     0.955896         1.70414         1.36303    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17076691     iterations=    11 aa     0.783867         1.14739        -2.60258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68958007     iterations=    18 aa    -0.754490E-01     1.10683         1.52511    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17076691     iterations=     8 aa      1.43224        -1.63050       -0.163456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47506671     iterations=    17 aa      1.59704        -2.57005        0.212127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84781380     iterations=    11 aa     0.374778       -0.982342        -1.00655    
guidesymopt> BEST orientation guidesym value     -21.17076691     for aa     0.7838672912         1.147390345        -2.602582550     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7342636     RMS=    0.7532625986E-02
guidesymcheck> mean and sd:         0.4023710252        0.2740357546 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.2414938483        1.2414938483       -3.6191145980
guidesymcheck> mean and sd:         0.4122948348        0.3063488608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3966709995        1.6533503756       -3.7364131166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3433 E=    -120.137206930146     steps=  128 RMS= 0.70487E-02 Markov E=    -120.734263585356     t=      216.5
guidesymopt> initial guidesym value for identity orientation=    -20.20271882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55301675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16232664     iterations=     7 aa     0.469736        0.173504        -1.54842    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99684577     iterations=    10 aa      2.03365         1.07504       -0.479067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15029507     iterations=     6 aa     -1.69201       -0.598506         1.56652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70025458     iterations=    22 aa    -0.520686         2.21208       -0.725176    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99684577     iterations=    11 aa     -1.71219         2.04269         1.22926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90836825     iterations=    11 aa    -0.958515       -0.899042         2.60935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55301675     iterations=     8 aa      1.16168       -0.715432        -2.35111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70025458     iterations=    15 aa     0.279293       -0.986193        -1.11593    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99684577     iterations=    15 aa     -1.56407         2.11141         1.19168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90836825     iterations=    13 aa     -1.03332       -0.215124         1.65364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05525928     iterations=    11 aa    -0.989673        0.140334        0.125342E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33525657     iterations=    18 aa    -0.106386        0.211650E-01     2.15103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10321157     iterations=     8 aa     -2.84892        0.153513       -0.112609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10321157     iterations=     7 aa     0.277332       -0.177658        -1.55341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18613156     iterations=    14 aa     0.203219       -0.345833       -0.116300E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15486512     iterations=    13 aa     0.756138       -0.974657        -2.23054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18613156     iterations=    10 aa     0.477491       -0.130308E-01     1.99183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55301675     iterations=     7 aa     -2.23320         1.08266        -1.31574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55301675     iterations=    14 aa    -0.347610         1.18562         1.93564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70025458     iterations=    13 aa     0.419779         2.40168        -1.11509    
guidesymopt> BEST orientation guidesym value     -20.99684577     for aa      2.033646229         1.075039929       -0.4790668251     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1372069     RMS=    0.7048707942E-02
guidesymcheck> mean and sd:         0.4219111860        0.3001635903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348238447        0.3320732873 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5691180458        2.1856702666       -3.4235833191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3434 E=    -118.505506487543     steps=  133 RMS= 0.76581E-02 Markov E=    -120.137206930146     t=      216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3435 E=    -120.045844501457     steps=   95 RMS= 0.60083E-02 Markov E=    -120.137206930146     t=      216.7
guidesymopt> initial guidesym value for identity orientation=    -20.37473881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98047682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67613652     iterations=    14 aa     0.772774         1.57091        0.222027E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66756089     iterations=     9 aa    -0.668784       -0.918214         1.19366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51931065     iterations=    11 aa    -0.410082        -1.50720        -1.65934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56910558     iterations=    11 aa     -1.46811       -0.448233       -0.554235    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52322042     iterations=    19 aa     0.115615        0.285410         1.81787    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28999204     iterations=    13 aa    -0.780905       -0.578645       -0.261742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51931065     iterations=     9 aa     -1.04530         1.46631       -0.174556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52322042     iterations=    12 aa     0.174873        0.226446         1.27662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52322042     iterations=    11 aa     -2.80980       -0.608929       -0.221593E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51931065     iterations=     9 aa      1.51467         1.00681         2.25841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43709489     iterations=     8 aa    -0.415022        0.493185         2.25826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.19519871     iterations=    10 aa    -0.352693       -0.791288        0.242570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21390662     iterations=    17 aa     -2.12124        -1.58351         1.29880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91659914     iterations=    11 aa      2.24177         1.08975         1.20842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86381501     iterations=    10 aa    -0.956579       -0.396864         2.16499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41105515     iterations=     8 aa      1.82334       -0.664852       -0.350206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21390662     iterations=    11 aa     0.992774       -0.657872E-01     1.19390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48816837     iterations=     7 aa     0.314032E-01    0.143991        -1.49729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98047682     iterations=    13 aa     -1.06185         1.04484         2.75462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63286171     iterations=    17 aa     -1.67894       -0.187737E-01     2.98633    
guidesymopt> BEST orientation guidesym value     -21.28999204     for aa    -0.7809053321       -0.5786448278       -0.2617417882     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0458445     RMS=    0.6008308892E-02
guidesymcheck> mean and sd:         0.3960050638        0.3337970570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5853956086        1.5853956086       -3.9307668728
guidesymcheck> mean and sd:         0.3793383192        0.3054108010 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7789839477        2.8661583915       -3.7022896309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3436 E=    -120.200971691526     steps=   70 RMS= 0.74967E-02 Markov E=    -120.045844501457     t=      216.8
guidesymopt> initial guidesym value for identity orientation=    -20.22530419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77614400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13222869     iterations=     7 aa    -0.854837       -0.475090       -0.470502    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32589885     iterations=     8 aa     -2.21365        -1.04639        0.415719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46229311     iterations=     5 aa    -0.790225         2.00357         1.91123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34107317     iterations=    27 aa     -1.39892        -3.20403        0.157146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13222869     iterations=    11 aa    -0.993565       -0.211306        -1.01551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31536659     iterations=    10 aa     -1.90463         1.52249        0.734639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38378243     iterations=     9 aa     0.212277        0.484770       -0.999188E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97801117     iterations=    10 aa    -0.153435       -0.868852        0.690151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46715098     iterations=     7 aa      1.34586         1.49324         2.57441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50321319     iterations=     7 aa      1.71390       -0.455593       -0.516798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65616903     iterations=     8 aa     0.452326        0.916082       -0.109306E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23950003     iterations=     6 aa      2.34588         1.57255       -0.768186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02092759     iterations=    15 aa      1.00422        0.252487E-01     1.34720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42935924     iterations=     6 aa      2.07062        0.575908        -1.90656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74054573     iterations=    16 aa     -1.77555         2.01251        -1.57212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77614400     iterations=    15 aa      1.33483        -2.14007         1.25380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77614400     iterations=    11 aa     0.391429        0.902713        0.461621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97801117     iterations=    12 aa      1.85688         1.37659       -0.404274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23950003     iterations=    13 aa    -0.202160E-01   -0.576849       -0.458640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46229311     iterations=    10 aa    -0.861157         2.00145         1.94434    
guidesymopt> BEST orientation guidesym value     -21.13222869     for aa    -0.9935648456       -0.2113059024        -1.015508498     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2009717     RMS=    0.7496716458E-02
guidesymcheck> mean and sd:         0.4107279380        0.3339954692 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.4447111941        1.4447111941       -3.7371023030
      18        1.5145431804        1.5145431804       -3.8344757765
guidesymcheck> suggest replacing atom       18 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3437 E=     -120.2041651285 steps=   59 RMS= 0.61512E-02                               t=      216.8
guidesymcheck> suggest replacing atom       50 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3438 E=     -118.7932988142 steps=   49 RMS= 0.75895E-02                               t=      216.9
guidesymcheck> mean and sd:         0.3900397524        0.2786272471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5747660813        2.7049130634       -3.5787485699
guidesymcheck> new minimum improves the energy from     -120.2009717     to     -120.2041651    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3439 E=    -120.437818210062     steps=   88 RMS= 0.53692E-02 Markov E=    -120.204165128460     t=      216.9
guidesymopt> initial guidesym value for identity orientation=    -20.20138045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92051498    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16680642     iterations=     9 aa    -0.412789E-01     2.32589        0.933079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16680642     iterations=    12 aa    -0.774295       -0.606506       -0.140680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28086579     iterations=    10 aa     0.642953         1.53318         2.29124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43648532     iterations=     9 aa     -1.01983       -0.838002E-01    0.567988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45058343     iterations=    11 aa      2.83987       -0.988828        0.157110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07707377     iterations=    10 aa      2.13595         1.96592        -1.43635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52379003     iterations=     7 aa      1.62428        0.597988        -1.73407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61588444     iterations=    11 aa      1.07253         1.43135       -0.256424    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16680642     iterations=    18 aa     0.691311        -1.14549         2.45145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78258036     iterations=    14 aa    -0.311660         1.08525         1.68039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92051498     iterations=    12 aa     0.826435        -2.01016       -0.477728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35117810     iterations=    11 aa     0.752286       -0.642579         1.59993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39440378     iterations=     8 aa      1.43832       -0.275983         1.94827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28086579     iterations=     8 aa      1.21355        0.467587        0.990831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46827278     iterations=    13 aa     -2.54632        -1.30032        0.112261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49159091     iterations=    12 aa     0.573329       -0.456601E-01     1.69648    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16680642     iterations=    11 aa     -1.09976        0.667043        -2.30713    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16680642     iterations=     8 aa     0.671100         2.11765        0.593537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30513567     iterations=    11 aa    -0.349552        -2.05444       -0.941962E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16680642     iterations=    11 aa    -0.384460         2.35915         1.07018    
guidesymopt> BEST orientation guidesym value     -21.16680642     for aa     0.6913107657        -1.145488471         2.451453177     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4378182     RMS=    0.5369203804E-02
guidesymcheck> mean and sd:         0.4016691869        0.3168327288 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.3671420894        1.3671420894       -3.7071774428
      31        1.4179064792        1.4179064792       -3.6741751706
guidesymcheck> suggest replacing atom       31 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3440 E=     -119.6053053535 steps=  137 RMS= 0.65640E-02                               t=      217.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3441 E=     -118.7377557476 steps=   60 RMS= 0.65861E-02                               t=      217.0
guidesymcheck> mean and sd:         0.4170945202        0.3608575647 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.7749537722        2.6043305382       -3.8083930873
      50        1.8502898702        3.2174319596       -2.8963404163
guidesymcheck> suggest replacing atom       50 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3442 E=     -120.4380684575 steps=   67 RMS= 0.55797E-02                               t=      217.1
guidesymcheck> suggest replacing atom       64 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3443 E=     -118.8479169777 steps=   85 RMS= 0.56882E-02                               t=      217.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3444 E=    -119.044217924431     steps=   82 RMS= 0.77034E-02 Markov E=    -120.437818210062     t=      217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3445 E=    -119.834320658822     steps=   65 RMS= 0.76779E-02 Markov E=    -120.437818210062     t=      217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3446 E=    -119.214286888211     steps=   71 RMS= 0.55828E-02 Markov E=    -120.437818210062     t=      217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3447 E=    -119.380138931926     steps=  100 RMS= 0.78025E-02 Markov E=    -120.437818210062     t=      217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3448 E=    -119.915860675401     steps=   81 RMS= 0.71425E-02 Markov E=    -120.437818210062     t=      217.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3449 E=    -119.858338694424     steps=   74 RMS= 0.70565E-02 Markov E=    -120.437818210062     t=      217.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3450 E=    -118.710273456645     steps=   92 RMS= 0.76700E-02 Markov E=    -120.437818210062     t=      217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3451 E=    -120.240413021924     steps=   58 RMS= 0.74119E-02 Markov E=    -120.437818210062     t=      217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3452 E=    -120.124449674877     steps=   62 RMS= 0.70933E-02 Markov E=    -120.437818210062     t=      217.5
guidesymopt> initial guidesym value for identity orientation=    -20.35401408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67492659    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25225806     iterations=     7 aa     -1.24416         1.85068       -0.236442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30386456     iterations=    19 aa    -0.835929       -0.533767       -0.455399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52228133     iterations=     7 aa     0.577676       -0.337729       -0.431699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41093711     iterations=     9 aa     -1.07795        -1.17253        0.965285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65135599     iterations=    14 aa      1.10032        -1.47083         1.08921    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30386456     iterations=    11 aa     -1.09389        0.851749E-02    -1.50114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42546721     iterations=     8 aa     0.935464         1.16743        0.798419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67492659     iterations=    18 aa    -0.806983         1.41192         1.73130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24779606     iterations=    13 aa     -1.29513         1.54083       -0.864328    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30386456     iterations=    10 aa    -0.527077       -0.835633        0.351847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40802238     iterations=     9 aa     -1.58082         1.25375        0.872731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24626139     iterations=     7 aa     -2.82365        0.944701        0.535791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40802238     iterations=    11 aa      1.10944       -0.740315         1.28198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42608665     iterations=     8 aa      2.07795        -2.13985       -0.154280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.25225806     iterations=     8 aa     0.986533        0.938005         2.73798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25225806     iterations=     9 aa     0.929264       -0.242461        0.941564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89689591     iterations=    22 aa     0.602806        0.720944        0.194735E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25225806     iterations=    12 aa     0.712188       -0.586689        0.138665    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.30386456     iterations=    13 aa      2.09327        0.718455       -0.552715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48224677     iterations=    15 aa     0.411805        0.994337       -0.531734    
guidesymopt> BEST orientation guidesym value     -21.30386456     for aa    -0.5270766976       -0.8356333598        0.3518472552     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1244497     RMS=    0.7093342753E-02
guidesymcheck> mean and sd:         0.3834725329        0.3447100360 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.5238396015        1.5238396015       -3.7856003229
      39        1.8196285360        1.8196285360       -3.8518556961
guidesymcheck> suggest replacing atom       39 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3453 E=     -120.1856795930 steps=   88 RMS= 0.74401E-02                               t=      217.6
guidesymcheck> suggest replacing atom       18 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3454 E=     -119.4990619706 steps=   49 RMS= 0.72582E-02                               t=      217.6
guidesymcheck> mean and sd:         0.3576644471        0.2637387189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3094519941        2.5813948562       -3.7525041013
guidesymcheck> new minimum improves the energy from     -120.1244497     to     -120.1856796    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3455 E=    -119.540778963129     steps=  128 RMS= 0.64584E-02 Markov E=    -120.185679592956     t=      217.7
guidesymopt> initial guidesym value for identity orientation=    -20.36412165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24269130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24269130     iterations=     8 aa     -1.95664        -2.05286        -1.36286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03601497     iterations=    11 aa    -0.820425         1.01735         2.57187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33078620     iterations=    12 aa      1.27435         1.07295         1.22072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53743150     iterations=    13 aa    -0.767660E-01    0.129032       -0.404017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13250098     iterations=     8 aa     -1.72198        -2.35673         1.49491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29420471     iterations=    13 aa      1.49594       -0.434968E-01   -0.682711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13250098     iterations=    10 aa     0.314306E-01    -1.04701        -1.39250    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24269130     iterations=     9 aa      2.37458        0.372245E-04    0.782704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53743150     iterations=    10 aa     -1.49229        -2.70122       -0.218305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19415673     iterations=    13 aa    -0.827578         2.27095         1.17266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57824928     iterations=    11 aa      1.35105        0.692659        -1.48132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44254436     iterations=     7 aa      1.52493       -0.950976         1.61372    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24269130     iterations=    14 aa      1.95988        -1.12133        0.253854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03601497     iterations=    10 aa    -0.164000        -2.30819        0.729463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03601497     iterations=     9 aa     0.129347        0.981454         1.13943    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24269130     iterations=    17 aa     0.885833E-01     1.01755        -1.66728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29420471     iterations=    18 aa     -1.46239         1.36691        -1.62932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37273432     iterations=     9 aa     -1.93718         2.18302        0.408863    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24269130     iterations=     7 aa     -1.01639       -0.193803         1.74408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03601497     iterations=    13 aa     -1.89240         2.19674        -1.44919    
guidesymopt> BEST orientation guidesym value     -21.24269130     for aa     0.8858327834E-01     1.017552871        -1.667284190     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1856796     RMS=    0.6458360179E-02
guidesymcheck> mean and sd:         0.4080197859        0.3108518369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5964916205        1.5964916205       -3.6617080063
guidesymcheck> mean and sd:         0.3981538335        0.2844394550 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3456 E=    -119.023527766785     steps=  178 RMS= 0.68014E-02 Markov E=    -120.185679592956     t=      217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3457 E=    -119.103538611091     steps=   75 RMS= 0.76205E-02 Markov E=    -120.185679592956     t=      217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3458 E=    -119.676025046747     steps=  158 RMS= 0.68520E-02 Markov E=    -120.185679592956     t=      218.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3459 E=    -120.404906587292     steps=   96 RMS= 0.58379E-02 Markov E=    -120.185679592956     t=      218.0
guidesymopt> initial guidesym value for identity orientation=    -20.36930046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75271545    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98911353     iterations=     8 aa     0.658610         1.01577        -2.52022    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98911353     iterations=    12 aa    -0.923355        0.146900         1.13378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33034001     iterations=    10 aa      1.03562        -1.08772         1.24566    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98911353     iterations=    12 aa    -0.850953        0.310695        0.777106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15268425     iterations=     8 aa     -1.28001        0.731646       -0.459699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14603882     iterations=    14 aa      2.60548        -1.38355        0.896575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28774321     iterations=    11 aa      1.42607       -0.920779        -1.15763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38081584     iterations=    11 aa      1.63506         1.15200        -1.02038    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98911353     iterations=     9 aa      2.41623        0.220911        0.865444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75271545     iterations=    11 aa     -2.37002        0.181578       -0.841881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73860812     iterations=    12 aa    -0.467865       -0.955985        0.853268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73860812     iterations=    12 aa      2.08684        -1.31825        -1.30415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75271545     iterations=     8 aa     0.949242        0.150838        -1.06017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24870207     iterations=     9 aa     -2.51540         1.01690        0.308599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24870207     iterations=    19 aa     0.895697         2.69195       -0.573577    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10334703     iterations=    10 aa     -1.86208         1.14812        0.324550    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10334703     iterations=    18 aa      1.14384        0.616517         2.38867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49289403     iterations=    13 aa     0.871937E-01   -0.107981        -1.60574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75271545     iterations=    17 aa    -0.316386         1.07669         2.06485    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10334703     iterations=    13 aa     0.322644       -0.943915       -0.742616    
guidesymopt> BEST orientation guidesym value     -21.10334703     for aa      1.143837268        0.6165165804         2.388666704     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4049066     RMS=    0.5837883680E-02
guidesymcheck> mean and sd:         0.4067360794        0.2741746839 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4039058516        0.2689585789 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3460 E=    -118.336552123164     steps=   92 RMS= 0.75158E-02 Markov E=    -120.404906587292     t=      218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3461 E=    -120.075763234664     steps=  106 RMS= 0.76031E-02 Markov E=    -120.404906587292     t=      218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3462 E=    -118.553385656646     steps=  121 RMS= 0.73015E-02 Markov E=    -120.404906587292     t=      218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3463 E=    -120.065375321249     steps=   92 RMS= 0.71687E-02 Markov E=    -120.404906587292     t=      218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3464 E=    -120.204573212418     steps=  136 RMS= 0.73129E-02 Markov E=    -120.404906587292     t=      218.4
guidesymopt> initial guidesym value for identity orientation=    -20.15617394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99132899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31437796     iterations=    17 aa    -0.310187         1.36769       -0.143551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70374624     iterations=    17 aa     0.215212         2.26221        0.764655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65991088     iterations=     8 aa     0.256066        -2.38624        0.914259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31437796     iterations=    10 aa      1.97519       -0.399804         1.48351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65991088     iterations=    11 aa     -2.34848       -0.111942       -0.793531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27779139     iterations=    13 aa      1.28858        -1.23879        -1.32150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70374624     iterations=    10 aa    -0.707762       -0.674167       -0.543545E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24500694     iterations=     7 aa     -1.92351       -0.460808        -1.86894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65991088     iterations=    12 aa    -0.319460         1.05711         1.95380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70374624     iterations=    21 aa     -1.13184        0.387160        -2.02540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93785114     iterations=    14 aa     0.923922        0.977139        -2.86817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56529246     iterations=    11 aa     -1.53058         1.47961         1.29051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03935809     iterations=     9 aa    -0.299090E-01   -0.491548        -1.42171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73533013     iterations=    12 aa    -0.985558        0.912118        -2.46376    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99132899     iterations=    12 aa     0.139640        -1.00321        -1.13527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65991088     iterations=    15 aa      1.06087       -0.243454        -1.87986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29673950     iterations=     7 aa    -0.102447E-01    0.182800         2.19602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27779139     iterations=     8 aa     -1.38126       -0.729046        0.594071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27779139     iterations=    12 aa     -1.50260       -0.306414        0.143347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65991088     iterations=    10 aa      1.03228       -0.632762E-01    -1.58430    
guidesymopt> BEST orientation guidesym value     -20.99132899     for aa    -0.9786156339         1.978967562       -0.3333754405     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2045732     RMS=    0.7312879163E-02
guidesymcheck> mean and sd:         0.4210434754        0.2891700432 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4238144223        0.2923905674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3465 E=    -120.325499206531     steps=  188 RMS= 0.78279E-02 Markov E=    -120.204573212418     t=      218.5
guidesymopt> initial guidesym value for identity orientation=    -19.89493297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93602025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29420918     iterations=    15 aa     0.458885        -2.31209       -0.697078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14941109     iterations=    15 aa     0.458646         1.19466        -1.93417    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71948780     iterations=    11 aa     -2.31774       -0.435141E-01    0.861502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01130221     iterations=    19 aa    -0.545311       -0.885375E-01    0.879523E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71948780     iterations=     8 aa     -1.85708         1.15185        0.242385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29420918     iterations=     9 aa      2.38300        0.155452        0.786146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33007366     iterations=    12 aa    -0.558560       -0.804681        0.447312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82701670     iterations=    10 aa     0.267310       -0.887392E-01    -2.63402    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71948780     iterations=    14 aa     -1.99410        0.929294        0.376342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84925623     iterations=    11 aa     -2.65371        0.906707        0.882517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01130221     iterations=     9 aa    -0.300445       -0.573650         1.88827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21570977     iterations=    11 aa     -2.24087         1.00022        -1.22858    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71948780     iterations=    11 aa    -0.437853E-01    -1.08125        -1.53983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67424982     iterations=    13 aa      1.65652       -0.794629        -1.24739    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71948780     iterations=    12 aa    -0.394463        -1.12512        -2.06425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93054635     iterations=    13 aa     0.525677        -2.06577        -1.65115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96246207     iterations=    12 aa      1.69903        0.794704        -1.40332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84925623     iterations=     8 aa     -2.61798        0.970156        0.870738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21570977     iterations=    13 aa     -1.68966         2.27220        -1.54818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96828663     iterations=    11 aa     -1.69362       -0.983545        0.940530    
guidesymopt> BEST orientation guidesym value     -20.71948780     for aa     -1.857077844         1.151848847        0.2423846347     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3254992     RMS=    0.7827877826E-02
guidesymcheck> mean and sd:         0.4331829197        0.3455100126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.0326813677        2.0326813677       -3.3282113670
guidesymcheck> mean and sd:         0.4103208517        0.2969682968 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.3048672843        1.3448696541       -3.0575396979
       4        1.3608912583        1.9725450326       -3.5867543552
      17        1.4130382092        1.6840905735       -3.2508215900
guidesymcheck> suggest replacing atom       17 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3466 E=     -119.5487137227 steps=   67 RMS= 0.78324E-02                               t=      218.6
guidesymcheck> suggest replacing atom       39 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3467 E=     -120.3354579497 steps=   84 RMS= 0.53460E-02                               t=      218.7
guidesymcheck> new minimum improves the energy from     -120.3254992     to     -120.3354579    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3468 E=    -119.703546722823     steps=   94 RMS= 0.71245E-02 Markov E=    -120.335457949721     t=      218.7
guidesymopt> initial guidesym value for identity orientation=    -20.01347868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45672756    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45672756     iterations=    11 aa      1.15568       -0.375948        -1.88277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79764814     iterations=    11 aa     0.326191        0.817313         2.54506    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58310932     iterations=    11 aa      2.13150       -0.798093        0.497237    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58310932     iterations=     9 aa    -0.444392        -2.38824       -0.960536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49289780     iterations=    14 aa     -1.14915        0.129299         1.32704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45675033     iterations=    14 aa     0.645227         2.19495        0.648104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45672756     iterations=    13 aa     -1.84682         2.01839        -1.53056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02407541     iterations=    12 aa    -0.482847         1.56904        -1.93386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44303460     iterations=    12 aa    -0.938909       -0.904071        -2.42124    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58310932     iterations=     8 aa    -0.643996        0.647641        0.575263E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06800661     iterations=     7 aa    -0.454663         1.00769        -2.83073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45675033     iterations=    20 aa      2.05957        -1.67797        -1.31377    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68282920     iterations=     8 aa     -2.26576        -1.11324         1.23321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93059320     iterations=     8 aa     0.946631        -2.71180        0.617716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74196966     iterations=     9 aa     -1.14042       -0.604582         1.36792    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68282920     iterations=     8 aa      1.40973         2.23365        -1.35716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49289780     iterations=     9 aa     0.555962         1.18998        -2.04719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58310932     iterations=     9 aa      1.26034        -1.84398       -0.166206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44303460     iterations=     9 aa     0.319284         2.25987       -0.758467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84466146     iterations=    10 aa    -0.524933        -1.24784        -1.03937    
guidesymopt> BEST orientation guidesym value     -20.68282920     for aa     -2.265755713        -1.113237994         1.233209280     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3354579     RMS=    0.7124462748E-02
guidesymcheck> mean and sd:         0.4308506649        0.3167008975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4013138267        1.4013138267       -3.3297664675
guidesymcheck> mean and sd:         0.4375749536        0.3433122027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6182089367        1.6726738998       -3.2428243244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3469 E=    -120.334258103619     steps=   62 RMS= 0.73163E-02 Markov E=    -120.335457949721     t=      218.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3470 E=    -119.754771281874     steps=   76 RMS= 0.78574E-02 Markov E=    -120.334258103619     t=      218.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3471 E=    -119.711072663845     steps=   82 RMS= 0.65781E-02 Markov E=    -120.334258103619     t=      218.9
guidesymopt> initial guidesym value for identity orientation=    -19.97815510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43743735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21083421     iterations=     9 aa    -0.814662        -1.41786       -0.665355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97246955     iterations=    11 aa     -1.07006        0.776863        -1.52999    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79024559     iterations=    24 aa     0.497076       -0.848652       -0.594596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03414700     iterations=     8 aa    -0.550557         2.98196       -0.164522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43224851     iterations=     9 aa     -2.39684       -0.547674E-02   -0.730808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69352559     iterations=     9 aa     0.138743        -1.55069       -0.852794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97246955     iterations=    12 aa    -0.900902       -0.818918        0.855193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75482289     iterations=     8 aa     -1.76342         1.82604       -0.460722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89686454     iterations=     8 aa     0.667539       -0.249204         3.00131    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79024559     iterations=     8 aa     0.287745       -0.976114        -1.03934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22774946     iterations=    10 aa    -0.391281        -1.05036        0.596589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75689408     iterations=     8 aa      1.73737       -0.497022        -1.76911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21083421     iterations=     8 aa     -1.37700         1.11213         1.50864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21083421     iterations=     9 aa      1.38777        -1.16445         1.45340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21083421     iterations=    12 aa      1.34709         1.03638        -1.27670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22774946     iterations=    11 aa    -0.813679       -0.747910       -0.246887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31630697     iterations=    12 aa     0.742737         2.11883        0.573239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92240084     iterations=     9 aa     0.711416        -2.02345        -1.53217    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79024559     iterations=    12 aa     0.970390       -0.247296        0.859993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90834147     iterations=    13 aa      1.09725        -1.23402        -2.25520    
guidesymopt> BEST orientation guidesym value     -20.79024559     for aa     0.2877450458       -0.9761139737        -1.039344166     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7110727     RMS=    0.6578128707E-02
guidesymcheck> mean and sd:         0.4557015684        0.3962275192 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4261571157        0.3382326942 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3472 E=    -119.048994619456     steps=  123 RMS= 0.77944E-02 Markov E=    -119.711072663845     t=      219.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3473 E=    -119.851454483192     steps=  101 RMS= 0.62896E-02 Markov E=    -119.711072663845     t=      219.0
guidesymopt> initial guidesym value for identity orientation=    -19.98310754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60274905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46540618     iterations=     8 aa     -1.03476        0.451828        0.780979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16498614     iterations=    12 aa     0.151490         1.31369        0.149102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46273475     iterations=    13 aa      2.38165        0.107686        0.938992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30385505     iterations=     6 aa     -1.17838         1.31327         1.40437    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85101500     iterations=    18 aa    -0.273729         2.26739       -0.777233    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85101500     iterations=    34 aa      3.26407        0.777694        -1.47347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04490455     iterations=     7 aa     0.438287E-01    0.122223        -1.30146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46540618     iterations=     9 aa     -1.03103        0.457935        0.769793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40492370     iterations=    16 aa    -0.482136       -0.888594        0.576682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60274905     iterations=    11 aa     0.314529        0.835071         1.01628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46273475     iterations=    13 aa    -0.859077        0.430432        0.699244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16498614     iterations=     7 aa      1.82260       -0.176616        -2.34397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83505834     iterations=    14 aa     0.773030       -0.291911       -0.296035    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85101500     iterations=    12 aa     -1.67558         1.38128        0.688033E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85341005     iterations=    10 aa    -0.623356        -1.60623        0.925155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40492370     iterations=    12 aa     -1.10918        0.766831        -2.42852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01514308     iterations=    13 aa     0.305386         2.47303         1.85171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92423957     iterations=     8 aa      1.27452       -0.709435       -0.839488    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85101500     iterations=    15 aa     0.990274       -0.221038        0.972141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40492370     iterations=     8 aa     -1.05734         1.00113        -2.67589    
guidesymopt> BEST orientation guidesym value     -20.85101500     for aa    -0.2737289296         2.267390197       -0.7772330635     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8514545     RMS=    0.6289631114E-02
guidesymcheck> mean and sd:         0.4116929960        0.3277645380 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6765347285        1.6765347285       -3.5725615245
guidesymcheck> mean and sd:         0.4220241415        0.3588446122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5236657030        1.7689434457       -3.2130286958
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3474 E=    -119.444197544562     steps=  151 RMS= 0.66891E-02 Markov E=    -119.851454483192     t=      219.2
guidesymopt> initial guidesym value for identity orientation=    -19.94418219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55612890    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63944962     iterations=    10 aa     -1.29988         1.79550       -0.289946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89096897     iterations=     8 aa    -0.427917        -1.20321        -1.22554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94728842     iterations=     8 aa     -1.00929        -1.13625         1.49099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11593226     iterations=    21 aa      2.18819         2.34198        0.497261    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63944962     iterations=    14 aa     -2.25716        -1.07570         1.14814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08216464     iterations=    15 aa     0.524759         2.15989        -1.48001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21173660     iterations=    13 aa      2.27095        -1.71917       -0.745174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86701332     iterations=    19 aa     -1.27469         1.58878       -0.847039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55612890     iterations=    20 aa     0.673154         1.00223        -2.43487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16398060     iterations=    14 aa     0.410392        0.888300         1.05048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16398060     iterations=     8 aa     -2.27203        0.754992       -0.933291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84114562     iterations=     6 aa     -1.74257         1.41612         1.11325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02300624     iterations=    17 aa     -1.43066         1.83393        0.214545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21024053     iterations=    10 aa     0.726660        0.506022        -2.33916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02300624     iterations=     8 aa     -2.65542       -0.659664         1.17245    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63944962     iterations=    12 aa    -0.437531E-01     2.37494       -0.921334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07217892     iterations=    14 aa     -1.21372        0.354720       -0.922300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20201594     iterations=    18 aa     0.212800        -1.06372         1.80311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55612890     iterations=     8 aa     0.188098E-01    0.985975        -1.41318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15419889     iterations=    18 aa    -0.710080       -0.137075        -1.98212    
guidesymopt> BEST orientation guidesym value     -20.63944962     for aa     -2.257157701        -1.075695229         1.148139081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4441975     RMS=    0.6689139598E-02
guidesymcheck> mean and sd:         0.4445735141        0.3391943015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5835812276        1.5835812276       -3.3820192737
guidesymcheck> mean and sd:         0.4717707276        0.3785217991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7009097912        2.6612821828       -3.8381322424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3475 E=    -119.024626187307     steps=   94 RMS= 0.67159E-02 Markov E=    -119.444197544562     t=      219.3
guidesymopt> initial guidesym value for identity orientation=    -19.96837233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04668974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22673848     iterations=    12 aa      1.06750       -0.949699         2.50881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22608443     iterations=     8 aa      1.16474         1.66938        0.181828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50295056     iterations=     9 aa     -1.24119        0.870134         2.79789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50295056     iterations=     9 aa    -0.592424         1.07051         2.05249    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04668974     iterations=    11 aa     0.594203       -0.746632       -0.312561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22608443     iterations=    11 aa     0.822333        -1.23077         2.32339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04517872     iterations=     7 aa     0.541302        -1.74011         1.01587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22673848     iterations=    18 aa      2.35929        -1.19844        -1.48184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03956901     iterations=     9 aa     -1.51826        -1.80782         1.44266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35850846     iterations=     9 aa      2.25088         2.26007        0.557356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98528988     iterations=     7 aa    -0.421376       -0.354631        0.455595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05509450     iterations=     8 aa     -1.15494       -0.443882        0.283154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95821369     iterations=    12 aa    -0.854045E-01   -0.198192        0.784973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47147758     iterations=    12 aa     -2.13850        -1.97538        -1.31856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80494403     iterations=    17 aa      1.75623        0.641742        -2.37270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21203084     iterations=    20 aa      2.19554        0.751605       -0.676025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22673848     iterations=     8 aa     0.145970        -1.10150         1.28941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18958319     iterations=     8 aa      1.85379        -1.71843        0.410215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22673848     iterations=    13 aa    -0.873646       -0.585858       -0.725586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14438363     iterations=     8 aa     0.986902        -1.43391        -1.73498    
guidesymopt> BEST orientation guidesym value     -21.04668974     for aa     -1.106227494         1.918386675       -0.3564751604     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.0246262     RMS=    0.6715859049E-02
guidesymcheck> mean and sd:         0.3914931543        0.3158960341 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4072621349        1.4072621349       -3.3642014183
guidesymcheck> mean and sd:         0.4062614212        0.3616918676 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.5720618387        1.7162236607       -3.7533567240
      18        1.6132686669        2.5400709205       -3.8291364284
guidesymcheck> suggest replacing atom       18 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3476 E=     -119.5531333847 steps=   97 RMS= 0.74899E-02                               t=      219.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3477 E=     -119.0548391433 steps=  114 RMS= 0.77593E-02                               t=      219.4
guidesymcheck> new minimum improves the energy from     -119.0246262     to     -119.5531334    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3478 E=    -119.828880833643     steps=  131 RMS= 0.77431E-02 Markov E=    -119.553133384714     t=      219.5
guidesymopt> initial guidesym value for identity orientation=    -20.01555432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11127233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78071436     iterations=     8 aa    -0.415446        -2.39542        0.322093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86407409     iterations=     9 aa      1.18126        -1.47542         1.37809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45888613     iterations=    11 aa     0.713923        0.539187        0.376255E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25672198     iterations=    14 aa     -1.05656       -0.144302         1.90663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11127233     iterations=    20 aa    -0.242721        0.101811        0.291727    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02218236     iterations=    17 aa     -1.32478         1.67953       -0.156874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95167130     iterations=    15 aa     -1.35476        0.286923       -0.330979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52884162     iterations=    18 aa     0.166475       -0.588992        0.207403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45888613     iterations=    13 aa     -1.67369        -1.50290        0.113110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57044137     iterations=    13 aa      1.40905         1.18191       -0.659045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22158617     iterations=    20 aa    -0.853162       -0.267680       -0.698656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11127233     iterations=    13 aa     -1.03179        -2.88509       -0.396033    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02218236     iterations=    19 aa      1.07858         1.00155         2.66974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22158617     iterations=     6 aa    -0.970600        0.195731        -1.62833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88645961     iterations=    10 aa     0.207927        0.369554        0.704265    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02218236     iterations=    13 aa      1.05612         1.08142         2.74558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86407409     iterations=    11 aa    -0.537816         1.45131         1.00990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86065246     iterations=    11 aa    -0.188784        -1.53990         1.81929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85526872     iterations=     9 aa      2.30205         2.13291       -0.453127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45888613     iterations=    12 aa     0.961648       -0.508885E-01    -1.26151    
guidesymopt> BEST orientation guidesym value     -21.02218236     for aa     -1.324784833         1.679526984       -0.1568737204     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8288808     RMS=    0.7743065518E-02
guidesymcheck> mean and sd:         0.3415424121        0.3183033290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8149794485        1.8149794485       -3.7414233401
guidesymcheck> mean and sd:         0.3507340740        0.3355561690 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.4645719178        1.6428593091       -3.2693488475
      17        1.8448662529        3.6598457014       -3.7414233401
guidesymcheck> suggest replacing atom       17 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3479 E=     -119.2581820236 steps=   64 RMS= 0.58885E-02                               t=      219.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3480 E=     -120.1010068558 steps=   92 RMS= 0.78890E-02                               t=      219.6
guidesymcheck> new minimum improves the energy from     -119.8288808     to     -120.1010069    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3481 E=    -119.581699725358     steps=   68 RMS= 0.74627E-02 Markov E=    -120.101006855792     t=      219.7
guidesymopt> initial guidesym value for identity orientation=    -20.02625852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33391477    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40138113     iterations=    10 aa    -0.457410        0.735918       -0.216748    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04737041     iterations=     7 aa      1.18647        0.399531         1.98147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82562725     iterations=     9 aa     -1.68803        -1.04940       -0.891031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90357443     iterations=    16 aa      1.88283         1.67188         1.88580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02301886     iterations=     9 aa    -0.911356         1.35167        -1.55919    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04737041     iterations=     9 aa     -1.31698        -1.02070        -2.92264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48329240     iterations=     7 aa     -1.30974         1.67646        0.939249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02952142     iterations=     9 aa      2.77915        0.990036        0.373124    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44174278     iterations=    24 aa     0.643884        -1.22049        -2.99980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44174278     iterations=    20 aa     0.295296        0.875306         1.25468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05696651     iterations=     9 aa     0.387275E-01   -0.212818E-01    -1.38482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44174278     iterations=     7 aa     0.790791        0.345330       -0.303650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02301886     iterations=     9 aa     0.201687        -2.27978        -1.96387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94785999     iterations=     9 aa     -1.65084        -2.47022       -0.131896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90357443     iterations=     9 aa     -1.04738        0.761279        0.376818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40138113     iterations=     9 aa    -0.815955        0.370187        0.884723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90357443     iterations=    10 aa     -1.48557       -0.849248         2.23779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05696651     iterations=    15 aa     0.410968E-01   -0.533315E-02   -0.638076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29418265     iterations=     8 aa    -0.941132        0.821916        -2.54034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05696651     iterations=    10 aa     0.347362E-01   -0.322440E-01    -1.87619    
guidesymopt> BEST orientation guidesym value     -21.04737041     for aa      1.186465377        0.3995314256         1.981468870     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1010069     RMS=    0.7462692739E-02
guidesymcheck> mean and sd:         0.3588418609        0.3526453036 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.6196566200        1.6196566200       -3.3674829562
       4        1.6652686637        1.6652686637       -3.6130726334
guidesymcheck> suggest replacing atom        4 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3482 E=     -119.3846331642 steps=   59 RMS= 0.78172E-02                               t=      219.7
guidesymcheck> suggest replacing atom       17 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3483 E=     -119.7730045421 steps=   97 RMS= 0.79617E-02                               t=      219.8
guidesymcheck> mean and sd:         0.3347596383        0.2973069165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6818361011        1.9681920613       -3.5180127968
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3484 E=    -119.027659263853     steps=  146 RMS= 0.67269E-02 Markov E=    -120.101006855792     t=      219.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3485 E=    -120.162218032024     steps=   82 RMS= 0.79514E-02 Markov E=    -120.101006855792     t=      219.9
guidesymopt> initial guidesym value for identity orientation=    -20.14763597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58115505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15736108     iterations=    11 aa     0.758263E-02   -0.260467E-01    -2.50374    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36599239     iterations=    17 aa     0.348614E-01    -1.11801        -1.41003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45351168     iterations=    10 aa     0.922718       -0.304022        -1.79165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95307185     iterations=     6 aa     -2.47680       -0.902289        -1.62557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91423586     iterations=    18 aa     0.225605       -0.206398       -0.654956E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66867610     iterations=     9 aa      1.45579        -2.18889       -0.597968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25322600     iterations=     7 aa    -0.884257       -0.433348        -1.35238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45351168     iterations=     8 aa     -1.00609         2.95913        -1.32045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55369824     iterations=    12 aa      1.99057         2.15970         1.35058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98646611     iterations=     9 aa     0.191561        -1.61214        0.192306E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06680509     iterations=     8 aa     -1.72053        0.564122       -0.139622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58115505     iterations=    11 aa      1.90704         1.20241       -0.174514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15736108     iterations=    17 aa      3.02147        0.928852       -0.106566E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45351168     iterations=    14 aa     -1.05823        -2.10076        0.466187    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36599239     iterations=     8 aa    -0.273309        -1.17587        -1.86650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77920125     iterations=    18 aa    -0.946376        0.673284        -1.36079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81266496     iterations=    12 aa    -0.466638         1.57326       -0.763177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10619468     iterations=    13 aa      3.16559       -0.122410        0.272475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77920125     iterations=    12 aa    -0.438501        -1.19940         1.91835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58115505     iterations=    13 aa    -0.758476E-01   -0.978621         1.42508    
guidesymopt> BEST orientation guidesym value     -21.36599239     for aa    -0.2733091123        -1.175869431        -1.866501207     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1622180     RMS=    0.7951398017E-02
guidesymcheck> mean and sd:         0.3094467659        0.3237734807 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.4042704732        1.4042704732       -3.9844197999
       4        1.8393356686        1.8393356686       -3.4728317432
guidesymcheck> suggest replacing atom        4 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3486 E=     -119.5769762011 steps=   65 RMS= 0.71941E-02                               t=      220.0
guidesymcheck> suggest replacing atom       57 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3487 E=     -119.0364185103 steps=   52 RMS= 0.67906E-02                               t=      220.0
guidesymcheck> mean and sd:         0.3019763410        0.3046449755 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.3335647616        1.3499135644       -3.3100450360
      39        1.6530596114        1.9131255124       -3.4934002460
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3488 E=     -119.2139430309 steps=   68 RMS= 0.72786E-02                               t=      220.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3489 E=     -120.1444531803 steps=  111 RMS= 0.66193E-02                               t=      220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3490 E=    -120.510663046662     steps=   97 RMS= 0.62463E-02 Markov E=    -120.162218032024     t=      220.1
guidesymopt> initial guidesym value for identity orientation=    -19.86234655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88478498    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.46546239     iterations=    13 aa      2.54221         1.76292       -0.464982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60524769     iterations=     8 aa    -0.154062        -1.54228       -0.424553    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.06771646     iterations=     9 aa    -0.236668       -0.926290        0.814044E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00733564     iterations=    10 aa    -0.332502        -2.37062       -0.917344    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59457157     iterations=     9 aa     0.187579         2.31982        -1.04207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.44413316     iterations=    13 aa    -0.752825         1.47915        -2.13007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88478498     iterations=     8 aa      3.13509        0.674013       -0.403968E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00420792     iterations=    11 aa     0.533442        0.769493        0.633299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00733564     iterations=     7 aa    -0.572925        0.726456       -0.130527    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59457157     iterations=    10 aa    -0.253036         2.23510       -0.844012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06771646     iterations=     8 aa    -0.152031       -0.946346        0.249031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69775330     iterations=     8 aa     -1.35913       -0.584352E-02     1.47294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.53481771     iterations=     8 aa    -0.705914         1.42143        0.881685    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59457157     iterations=    13 aa      1.14922        0.388682         1.88149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65527699     iterations=     8 aa      1.13593         1.42537        -2.19942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88478498     iterations=    12 aa     -1.40531        -2.78377        0.104037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99259677     iterations=    15 aa     0.897268        -2.34252         1.34853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99259677     iterations=    10 aa    -0.589156         1.24279         2.38010    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59457157     iterations=    15 aa     -2.21639        0.152693        0.753526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00733564     iterations=     7 aa    -0.911096        0.310079        0.933899    
guidesymopt> BEST orientation guidesym value     -20.59457157     for aa     -2.216390606        0.1526926364        0.7535262081     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5106630     RMS=    0.6246270828E-02
guidesymcheck> mean and sd:         0.4008631116        0.3347215025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6157145349        1.6157145349       -3.4513797345
guidesymcheck> mean and sd:         0.3815433897        0.2949954870 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3491 E=    -119.656395583736     steps=  105 RMS= 0.60495E-02 Markov E=    -120.510663046662     t=      220.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3492 E=    -120.195000341872     steps=   81 RMS= 0.62801E-02 Markov E=    -120.510663046662     t=      220.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3493 E=    -120.128664399206     steps=   74 RMS= 0.65524E-02 Markov E=    -120.510663046662     t=      220.3
guidesymopt> initial guidesym value for identity orientation=    -19.93329930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02730203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.48080451     iterations=    11 aa    -0.401865         1.76320       -0.166675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84180363     iterations=     9 aa     0.773478       -0.677773        0.248694E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06785701     iterations=    12 aa     0.353763        -2.27484       -0.641124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59092956     iterations=    14 aa      1.23085        -1.30102         1.28388    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84180363     iterations=     8 aa     -1.60405        -2.36722         1.59999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20089711     iterations=    11 aa      1.44347       -0.390356         2.83504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48080451     iterations=    17 aa      1.55263         1.46793        -1.54239    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84180363     iterations=    10 aa     -1.87474        -1.95558         1.52954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98108702     iterations=     8 aa     -1.65764       -0.109630        0.272950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20089711     iterations=    15 aa      2.12951        0.963832       -0.922137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67886159     iterations=    17 aa    -0.114466        0.835473        -2.55086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63102223     iterations=    10 aa     -1.64356        0.407265        0.826115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02730203     iterations=     8 aa     0.754820E-01   -0.491703E-01   -0.760941    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84180363     iterations=    11 aa     -2.23186        0.417858E-01    0.826213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50329665     iterations=    15 aa    -0.449256        0.557946        0.878950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02730203     iterations=    15 aa     -2.30131         2.02404       -0.675431E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.39461035     iterations=    18 aa      1.71205       -0.759452        -1.98021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59092956     iterations=     7 aa     -1.02123        -1.34654       -0.841318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02730203     iterations=    11 aa     -2.47975        -1.82809        0.100183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13567788     iterations=    11 aa      2.16920        0.968349       -0.498311    
guidesymopt> BEST orientation guidesym value     -20.84180363     for aa     0.7734776907       -0.6777731291        0.2486943075E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1286644     RMS=    0.6552378205E-02
guidesymcheck> mean and sd:         0.3668956848        0.2981623957 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3829377568        0.3273592577 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3494 E=    -119.378738447042     steps=   82 RMS= 0.76117E-02 Markov E=    -120.128664399206     t=      220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3495 E=    -120.128654311047     steps=   83 RMS= 0.69204E-02 Markov E=    -120.128664399206     t=      220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3496 E=    -120.128590362658     steps=   66 RMS= 0.64580E-02 Markov E=    -120.128654311047     t=      220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3497 E=    -119.946247864087     steps=   69 RMS= 0.57338E-02 Markov E=    -120.128590362658     t=      220.5
guidesymopt> initial guidesym value for identity orientation=    -19.91658716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79297050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12069256     iterations=    16 aa      1.68494         1.04900       -0.348697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82389069     iterations=     9 aa     -2.68827        0.322321        0.435340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92879237     iterations=    29 aa     0.903247         3.02916       -0.393782E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12404748     iterations=    13 aa     0.867005        0.253291       -0.739935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76319019     iterations=    12 aa     -1.09745         1.36277        -1.12446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84170680     iterations=     6 aa    -0.270782         1.46365        0.491654    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79297050     iterations=    10 aa    -0.306633        -1.18884        -1.84450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31967843     iterations=     7 aa     0.506228        -1.15824         2.27520    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79297050     iterations=    10 aa     0.410028         2.28496        -1.08249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06840515     iterations=    12 aa      2.52847        0.574601        0.960530    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79297050     iterations=    11 aa      2.71133         1.35619        -1.64580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92879237     iterations=     7 aa     0.235522        -3.12294        0.474094E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.46887847     iterations=     7 aa    -0.503481       -0.193137        0.335000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92879237     iterations=    18 aa      2.78993         1.51151       -0.599125E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12404748     iterations=    13 aa     0.950282       -0.671699        -2.37599    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76319019     iterations=     9 aa      1.48812        0.480054        0.732657    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79297050     iterations=    26 aa     -1.76482         1.16406        0.250916    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79297050     iterations=     9 aa     0.293127        -1.03847       -0.911447    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79297050     iterations=    11 aa      1.19775        0.563551         2.18712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06840515     iterations=    12 aa     -1.08148        -2.40004        -1.01441    
guidesymopt> BEST orientation guidesym value     -20.79297050     for aa    -0.3066327448        -1.188836074        -1.844500301     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9462479     RMS=    0.5733773539E-02
guidesymcheck> mean and sd:         0.3992869103        0.3524159081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4078232507        0.3749262615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5700385794        1.7565505305       -3.3574631297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3498 E=    -118.696163805049     steps=   88 RMS= 0.65611E-02 Markov E=    -119.946247864087     t=      220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3499 E=    -119.957865508094     steps=  124 RMS= 0.75223E-02 Markov E=    -119.946247864087     t=      220.7
guidesymopt> initial guidesym value for identity orientation=    -20.11871692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49345858    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02611723     iterations=    13 aa    -0.967843        0.341569        -1.04112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35755902     iterations=    22 aa    -0.175526        -1.21487         1.00974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91057641     iterations=    11 aa    -0.633580         1.87993        0.521390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14581671     iterations=    10 aa     0.171212        -2.65206       -0.412760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93861547     iterations=    13 aa     0.906074        -1.57401       -0.250505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12153011     iterations=    10 aa      2.00262       -0.349971        -2.24738    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55078374     iterations=     9 aa     -2.20181        0.133919       -0.572646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35755902     iterations=    15 aa     -1.08209       -0.513100       -0.722874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49345858     iterations=    11 aa     0.501093         1.10912        -2.00917    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61323476     iterations=    12 aa     -1.47253        -1.67374        0.166825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55078374     iterations=     8 aa     0.546867        0.892910         1.06291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14295941     iterations=     8 aa     -1.55651        -1.14829        -1.13101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85868269     iterations=     9 aa    -0.539809       -0.664306E-01    -1.41032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70995906     iterations=    15 aa     -1.87183         1.55867       -0.530921    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49345858     iterations=    14 aa      2.37114        0.679176         1.22952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37753238     iterations=     7 aa      1.29587        0.602151         2.32955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94441136     iterations=    13 aa     -2.10144        -1.78575        0.271920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94441136     iterations=     9 aa     0.265906        0.372842         1.43554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55078374     iterations=    14 aa    -0.288469E-01     1.23048         2.07872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15669058     iterations=    12 aa      1.38597        0.255460        0.544700    
guidesymopt> BEST orientation guidesym value     -20.61323476     for aa     -1.472531417        -1.673739285        0.1668248009     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9578655     RMS=    0.7522263625E-02
guidesymcheck> mean and sd:         0.4914092777        0.3676495059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6849966668        1.6849966668       -3.6951314791
guidesymcheck> mean and sd:         0.4973095228        0.3818771570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.0302419258        2.6315951392       -3.6077798902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3500 E=    -119.882734682985     steps=   67 RMS= 0.66668E-02 Markov E=    -119.957865508094     t=      220.7
guidesymopt> initial guidesym value for identity orientation=    -20.15668125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19034613    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14319851     iterations=    11 aa    -0.739308        -1.49169       -0.248080    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48452247     iterations=    11 aa    -0.914882        0.450379        0.757524    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74623990     iterations=    21 aa    -0.204525        -2.34945        0.821034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91505114     iterations=    10 aa    -0.728677         1.85292        0.454376    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92764201     iterations=    13 aa     -2.37316       -0.903328       -0.982315    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21240652     iterations=    10 aa    -0.147302       -0.590593E-01    -1.30786    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74623990     iterations=    12 aa     0.308862        0.913575        0.996966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18350787     iterations=    17 aa    -0.236523         2.31434       -0.377101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14319851     iterations=     8 aa    -0.358262         1.50051        0.853328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35283188     iterations=    11 aa     0.889376       -0.593732        0.478482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01227368     iterations=    10 aa     0.231509       -0.579570        -1.44785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14319851     iterations=    10 aa    -0.165144        -1.65936        0.299489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03963158     iterations=     7 aa     -1.45077         1.93836        0.886383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48452247     iterations=     9 aa    -0.144795         1.03267        -1.02252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78972418     iterations=     7 aa     -1.17411        -1.20709         1.86449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01227368     iterations=    14 aa    -0.432893         2.70881       -0.660605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18350787     iterations=    12 aa     -2.50262        0.270009        0.947571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92483155     iterations=    10 aa    -0.835105        0.149314        0.335771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09930291     iterations=    10 aa     0.831442        -1.02174        -1.27792    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74623990     iterations=    13 aa    -0.316450E-01     1.04692         1.64682    
guidesymopt> BEST orientation guidesym value     -20.74623990     for aa    -0.2045254261        -2.349453080        0.8210341610     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8827347     RMS=    0.6666822097E-02
guidesymcheck> mean and sd:         0.4710132878        0.3798481835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0693766828        2.0693766828       -3.5633957286
guidesymcheck> mean and sd:         0.4791538838        0.3774586683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.0687648850        2.9512734340       -3.5817767401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3501 E=    -119.240982988259     steps=  136 RMS= 0.65980E-02 Markov E=    -119.882734682985     t=      220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3502 E=    -120.191681608830     steps=  102 RMS= 0.66470E-02 Markov E=    -119.882734682985     t=      220.9
guidesymopt> initial guidesym value for identity orientation=    -19.91513647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65474504    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65474504     iterations=    13 aa      2.30481         1.25624         1.40207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24698231     iterations=    15 aa    -0.408903        -1.41345       -0.210319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19162973     iterations=    18 aa     0.419968       -0.150620        0.767153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33587523     iterations=    20 aa      1.13366        -2.80637        -1.87765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02723519     iterations=    18 aa     -1.54583       -0.958864        0.444717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64961532     iterations=    14 aa     0.369549        -2.41583         1.02201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33587523     iterations=    14 aa     -1.91854         1.82773         1.77173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00365682     iterations=     8 aa     0.381000        0.304917E-03   -0.131648E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21513481     iterations=     8 aa      1.30570       -0.882991        0.401686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38264263     iterations=     8 aa    -0.336546        0.490290        0.446313    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65474504     iterations=     8 aa     0.179410         1.09545        -1.51831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24698231     iterations=    14 aa      1.10899         1.33994       -0.805452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64961532     iterations=    12 aa    -0.427071        -2.27348        0.704083    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65474504     iterations=    11 aa      2.36852        0.216811         1.07746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98806665     iterations=     9 aa    -0.758063        -1.70775         1.85366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17478906     iterations=    11 aa     -3.12508        0.933570        0.133651    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65474504     iterations=    21 aa     0.885266         1.03107        -2.46155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76065740     iterations=    12 aa     -2.12694        0.238151         1.67441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98532862     iterations=     6 aa    -0.964306         1.55037         1.97462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06534419     iterations=    12 aa      1.51366       -0.163368        -2.04091    
guidesymopt> BEST orientation guidesym value     -20.65474504     for aa      1.063313587        -1.872397906       -0.1826025860     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1916816     RMS=    0.6647043774E-02
guidesymcheck> mean and sd:         0.4752664078        0.3679651553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8846123879        1.8846123879       -2.9847252468
guidesymcheck> mean and sd:         0.4538255355        0.3174542905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5092985925        1.5420984569       -3.0274930983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3503 E=    -120.556447174084     steps=  119 RMS= 0.73548E-02 Markov E=    -120.191681608830     t=      221.0
guidesymopt> initial guidesym value for identity orientation=    -19.60418101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67008777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27854614     iterations=    16 aa    -0.357291        -2.34695       -0.857089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30150763     iterations=    11 aa    -0.685722       -0.501811       -0.240010    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97646452     iterations=    13 aa     -1.15562       -0.710928         1.08000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27854614     iterations=     7 aa    -0.197635        0.929790       -0.845188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92142921     iterations=    13 aa     -1.66498         1.15289        -1.99925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93446386     iterations=     7 aa      1.41661       -0.900362         2.01851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85800130     iterations=     7 aa     0.830415       -0.776661         2.11305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15522677     iterations=     7 aa    -0.741571        -1.26930         1.45453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30150763     iterations=    12 aa     0.810371       -0.954168         2.77089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93446386     iterations=     9 aa    -0.300595        -1.29855        0.133244E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17594825     iterations=    16 aa     -1.90193         1.43400       -0.918516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92142921     iterations=    20 aa     0.896153E-01    -1.73026         1.33231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18538018     iterations=    11 aa    -0.490509        0.406571        0.630478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13132979     iterations=    19 aa      1.53158        -2.05833       -0.909249E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18851814     iterations=    12 aa     0.624267        -1.91298        0.942176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30150763     iterations=     9 aa      1.13562         2.01558        0.306604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34733611     iterations=    10 aa    -0.800673       -0.330708E-01   -0.911663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17047329     iterations=    14 aa     0.120269       -0.819835       -0.559060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93446386     iterations=     8 aa     -2.18939        0.847109         1.82978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91400233     iterations=     9 aa     -2.08498        -2.15134        0.673824    
guidesymopt> BEST orientation guidesym value     -20.67008777     for aa    -0.2446888501        -1.175856392        -1.737503770     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5564472     RMS=    0.7354849012E-02
guidesymcheck> mean and sd:         0.4471874331        0.3272355759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8767724774        1.8767724774       -2.7999823565
guidesymcheck> mean and sd:         0.4311040508        0.3167188215 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5572037216        2.3932846809       -3.2309940416
      43        1.7640679395        2.0525223095       -3.4624682009
guidesymcheck> suggest replacing atom       43 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3504 E=     -120.0497256579 steps=   73 RMS= 0.76587E-02                               t=      221.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3505 E=     -119.3554220132 steps=   52 RMS= 0.60760E-02                               t=      221.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3506 E=    -119.617214152329     steps=   94 RMS= 0.71268E-02 Markov E=    -120.556447174084     t=      221.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3507 E=    -120.352745278242     steps=   91 RMS= 0.63097E-02 Markov E=    -120.556447174084     t=      221.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3508 E=    -120.612228208197     steps=   76 RMS= 0.74917E-02 Markov E=    -120.556447174084     t=      221.3
guidesymopt> initial guidesym value for identity orientation=    -19.86774904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70965211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04119888     iterations=    11 aa      1.43384        -1.30375       -0.883234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05931394     iterations=    16 aa     0.507278        0.259470         2.52881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90354855     iterations=    17 aa      2.36066         1.29764       -0.101056    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70965211     iterations=    11 aa    -0.308641        -1.19411        -1.81369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15596527     iterations=    11 aa     0.514873        -2.39577        -1.92745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99255144     iterations=     9 aa     -1.88660       -0.386450        0.691659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31402000     iterations=    15 aa      2.16567         1.41774         1.42209    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70965211     iterations=    11 aa      1.00167       -0.398924        0.776794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99255144     iterations=    11 aa     0.142598E-01     2.27705        -1.61296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31402000     iterations=     9 aa     -1.02663        -1.29680         2.93017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40283530     iterations=    10 aa    -0.346324       -0.831320        0.778250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12273383     iterations=     7 aa     -2.53562        0.345844        -1.65360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26301734     iterations=    16 aa     -1.32655         1.17641        0.168308    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70965211     iterations=    10 aa    -0.262084E-01     2.22574       -0.877290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65580227     iterations=    11 aa     -1.47112         2.56400        -1.59939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46891212     iterations=    12 aa     -2.67146        -1.57333       -0.928768    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70965211     iterations=     9 aa    -0.134874E-01     2.22793       -0.883479    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17951880     iterations=     7 aa      1.57625       -0.636247        -1.10182    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70965211     iterations=    11 aa      1.24066         2.16832        -1.38372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40283530     iterations=    17 aa    -0.983093E-01   -0.944153         1.31749    
guidesymopt> BEST orientation guidesym value     -20.70965211     for aa      1.240662481         2.168323288        -1.383724308     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6122282     RMS=    0.7491660553E-02
guidesymcheck> mean and sd:         0.4670157446        0.3618319529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.0096402464        2.0096402464       -3.3691125596
guidesymcheck> mean and sd:         0.4433719329        0.3524042024 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.5248403391        2.3934373433       -3.1308874845
      34        2.0887469073        4.0983871536       -3.3691125596
guidesymcheck> suggest replacing atom       34 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3509 E=     -119.1253268666 steps=   76 RMS= 0.55723E-02                               t=      221.4
guidesymcheck> suggest replacing atom        1 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3510 E=     -119.9518964875 steps=   73 RMS= 0.78987E-02                               t=      221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3511 E=    -118.597489554643     steps=  101 RMS= 0.77912E-02 Markov E=    -120.612228208197     t=      221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3512 E=    -120.607248310890     steps=  104 RMS= 0.70539E-02 Markov E=    -120.612228208197     t=      221.5
guidesymopt> initial guidesym value for identity orientation=    -19.81933695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68407471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01763070     iterations=    11 aa      2.03272        0.817350         1.07139    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68407471     iterations=    13 aa      1.20437        0.547332         2.17042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13171301     iterations=     9 aa    -0.610630E-01    -2.57870         1.04326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03099035     iterations=    11 aa      1.08352        -1.72723        -1.23266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26658501     iterations=     8 aa     -1.28064        0.733984        -2.01144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12259964     iterations=    11 aa      2.01113        0.842731       -0.641529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20055531     iterations=    10 aa     -1.40970        0.949857        -1.43830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01447415     iterations=    10 aa     0.644421         1.31551       -0.666047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42658660     iterations=     7 aa     0.484149        0.656899        -2.70641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42658660     iterations=     7 aa      2.69272        0.543067        0.686882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88811489     iterations=     8 aa    -0.117390        -2.57381        0.592084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92903867     iterations=     6 aa     -1.59185        0.520108       -0.461145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85932125     iterations=    16 aa     0.226540         2.25807       -0.947889E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66801124     iterations=    13 aa     0.794399        0.652784       -0.998503E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15787920     iterations=    17 aa    -0.892234         1.52400       -0.321051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66801124     iterations=    12 aa      1.06544        -2.26845         1.34990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39491663     iterations=    19 aa     -2.68172        -1.45773        -1.41005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01763070     iterations=     6 aa    -0.925484        0.660536       -0.225776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33540693     iterations=    15 aa    -0.609467         2.62767         1.08480    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68407471     iterations=    13 aa    -0.331502        -1.19237        -1.86798    
guidesymopt> BEST orientation guidesym value     -20.68407471     for aa      1.204365711        0.5473321973         2.170424373     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6072483     RMS=    0.7053879894E-02
guidesymcheck> mean and sd:         0.4544072739        0.3599164888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.2564145314        2.2564145314       -3.4462662008
guidesymcheck> mean and sd:         0.4697485406        0.3725066722 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.0341312443        4.2905457756       -3.4462662008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3513 E=    -118.569626452441     steps=   65 RMS= 0.65808E-02 Markov E=    -120.607248310890     t=      221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3514 E=    -120.137854336224     steps=   76 RMS= 0.62106E-02 Markov E=    -120.607248310890     t=      221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3515 E=    -120.260902624777     steps=   96 RMS= 0.64726E-02 Markov E=    -120.607248310890     t=      221.7
guidesymopt> initial guidesym value for identity orientation=    -19.95111066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78622500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29216366     iterations=     8 aa    -0.485590         2.23849        0.942329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37992568     iterations=    10 aa     -1.89326        -1.90743        -1.59763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30882830     iterations=     8 aa    -0.481028        -1.73173         1.52104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30882830     iterations=     8 aa     -1.59147        0.149599       -0.617331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27670704     iterations=     8 aa     0.475368E-01    -1.66809        -1.79463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00936195     iterations=    13 aa     -2.23941        -1.16708       -0.390552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00936195     iterations=    10 aa    -0.619399        -2.43158        0.312422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02889648     iterations=     7 aa     -1.41082         1.17620         1.93163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46186975     iterations=    11 aa      2.72730        0.238993        0.641896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27670704     iterations=    12 aa     0.566581        -1.40172        -1.24593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39905407     iterations=    13 aa     0.554026        -3.06472        -1.28941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64463841     iterations=     9 aa      1.05159        0.265752       -0.865824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17866495     iterations=     6 aa      2.61423        -1.42785       -0.308573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08162757     iterations=     8 aa    -0.938006         1.19924         1.19065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46186975     iterations=    12 aa     -1.48228        -2.45082       -0.791308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96724814     iterations=    10 aa      1.11724       -0.314609         2.41730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17866495     iterations=    10 aa      2.29760         1.75733        0.739458E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14534612     iterations=     7 aa     -1.29884       -0.378662        0.613533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95882148     iterations=     9 aa      1.89200        0.142810         2.18942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14534612     iterations=     9 aa     0.732163         2.13741         1.71105    
guidesymopt> BEST orientation guidesym value     -20.78622500     for aa    -0.6130353484        -1.210912637        -2.279104741     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2609026     RMS=    0.6472568539E-02
guidesymcheck> mean and sd:         0.4410390404        0.3241081077 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9546124051        1.9546124051       -2.9665721824
guidesymcheck> mean and sd:         0.4896369547        0.3689797070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8779913734        2.8049353126       -3.5189406012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3516 E=    -119.344683360976     steps=  137 RMS= 0.75427E-02 Markov E=    -120.260902624777     t=      221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3517 E=    -120.423812664110     steps=  134 RMS= 0.77445E-02 Markov E=    -120.260902624777     t=      221.9
guidesymopt> initial guidesym value for identity orientation=    -19.81368106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66615448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36824077     iterations=    11 aa      1.49915        -2.07734       -0.177907E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69871991     iterations=     9 aa     -1.14722        -1.08105        -2.44974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46520064     iterations=    21 aa     -1.49385        -1.57566        0.202150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36824077     iterations=    16 aa      2.54771       -0.695967        0.480457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91511761     iterations=    10 aa     -1.36529        0.736643       -0.939025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06049445     iterations=    11 aa     -1.51788       -0.160128        0.444589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46520064     iterations=    18 aa    -0.384080         1.19710         2.24035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08748394     iterations=    11 aa    -0.929975         1.46089         1.36585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08615105     iterations=    11 aa    -0.582703        -1.01996        -2.72218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04556540     iterations=    17 aa      1.55865       -0.697957        -1.15665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66615448     iterations=    11 aa     0.312484         2.25335       -0.897665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46520064     iterations=    15 aa      1.03758        0.191672E-01    -1.13019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10532470     iterations=     9 aa      2.13995       -0.793373E-01   -0.740567    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69871991     iterations=    13 aa      1.11455         2.03015        -1.33044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35292452     iterations=     8 aa     -1.21235        0.896726        -2.72593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06373311     iterations=     8 aa     0.758340        -1.48744         2.13403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66615448     iterations=    17 aa     0.846873       -0.583809        0.572211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98196970     iterations=    14 aa     0.148466       -0.444266        -2.54053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46520064     iterations=    27 aa     0.476849        -2.42084         1.18605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98196970     iterations=     9 aa     -2.78062       -0.246500        0.244403E-01
guidesymopt> BEST orientation guidesym value     -20.69871991     for aa      1.114554354         2.030148143        -1.330440701     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4238127     RMS=    0.7744450430E-02
guidesymcheck> mean and sd:         0.4676908569        0.3369906467 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4613444043        0.3388726213 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3518 E=    -117.710404523324     steps=  100 RMS= 0.78030E-02 Markov E=    -120.423812664110     t=      222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3519 E=    -120.324973733206     steps=  105 RMS= 0.55028E-02 Markov E=    -120.423812664110     t=      222.0
guidesymopt> initial guidesym value for identity orientation=    -19.72239604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88584102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88584102     iterations=    10 aa      1.07468       -0.482245        0.891423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11180347     iterations=    13 aa     0.382605        -1.99909         2.08726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64195747     iterations=    14 aa    -0.819471E-01    -2.30897        0.923737    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88584102     iterations=    14 aa      1.19052         2.02745        -1.38188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20717032     iterations=     6 aa    -0.468304        0.666303        0.873041E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16610398     iterations=     9 aa     0.802674        -1.60144        -1.41302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79413681     iterations=     9 aa    -0.396619       -0.500108         1.44466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79413681     iterations=    14 aa    -0.578545        0.155251       -0.810368    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88584102     iterations=    11 aa    -0.195775E-01    -1.21218        -1.17220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82635215     iterations=     9 aa    -0.306018E-01   -0.186413         1.81552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31586636     iterations=    11 aa     -1.04091        0.208616        -1.99767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88647084     iterations=    18 aa     -2.23066        -1.89069       -0.306435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64195747     iterations=    23 aa     0.375692        0.959847        0.901959    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88584102     iterations=    12 aa     0.630039         2.12721        -1.13547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11164619     iterations=    15 aa     -2.85808        0.127822        0.554582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64195747     iterations=    18 aa     -2.05844         1.59166        -1.37800    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04124443     iterations=     9 aa      2.05796        -1.11220         1.36232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31586636     iterations=    11 aa    -0.702411       -0.537580       -0.430492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99739094     iterations=    21 aa     0.440750         2.23322         1.57318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15667369     iterations=    15 aa    -0.741425       -0.929337        0.384552    
guidesymopt> BEST orientation guidesym value     -20.88584102     for aa     0.6300388481         2.127211389        -1.135465099     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3249737     RMS=    0.5502843336E-02
guidesymcheck> mean and sd:         0.4562089173        0.3342597075 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4393279409        0.3286593356 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3520 E=    -120.271242443402     steps=   84 RMS= 0.70369E-02 Markov E=    -120.324973733206     t=      222.1
guidesymopt> initial guidesym value for identity orientation=    -19.99305261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91024630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30833330     iterations=    12 aa      2.05078         1.17264        0.979794E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13949913     iterations=     7 aa     -1.09491        0.891677         1.92543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29177420     iterations=    15 aa     -3.40401        0.691674       -0.825866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37853094     iterations=     8 aa      2.36813       -0.461769        0.787197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31667641     iterations=     8 aa     0.674212        0.221412         2.59407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13949913     iterations=    10 aa     0.605428        -1.95051        0.677449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13949913     iterations=     8 aa    -0.839786         1.02370         1.59300    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91024630     iterations=    12 aa      1.20471        0.417039         2.11568    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91024630     iterations=    10 aa     -2.32096       -0.186564         1.04225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07382064     iterations=    12 aa     0.664716        -1.52320        0.746991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14946559     iterations=     8 aa     -1.02571        -1.25122       -0.639885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29177420     iterations=     8 aa     0.453056        0.651510        -2.23035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12825444     iterations=    11 aa    -0.580510E-01     1.61868        -2.12226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81486445     iterations=     8 aa    -0.237074         1.30292         1.88626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20354278     iterations=     8 aa    -0.708596         1.39987        -2.05555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45390791     iterations=    14 aa    -0.981809        0.348885        -2.18443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81486445     iterations=    13 aa     0.591568        0.957099        0.607343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20354278     iterations=    13 aa     -1.24068       -0.116925       -0.522459E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91024630     iterations=    12 aa      1.18137        0.186442         1.81171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27524178     iterations=     7 aa    -0.794247         1.47941        -1.40803    
guidesymopt> BEST orientation guidesym value     -20.91024630     for aa    -0.8268553421        -1.101736396        -2.415877207     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2712424     RMS=    0.7036942791E-02
guidesymcheck> mean and sd:         0.3976493865        0.2156373984 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4476095320        0.2914689683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3709321942        1.7253176029       -2.8408988344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3521 E=    -120.216902903982     steps=   80 RMS= 0.63591E-02 Markov E=    -120.271242443402     t=      222.2
guidesymopt> initial guidesym value for identity orientation=    -20.08340598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89531561    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47849134     iterations=    11 aa     -1.73893        0.302685        0.880940    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89531561     iterations=    15 aa    -0.692579         1.24709         2.37464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21483589     iterations=     9 aa     0.351021       -0.180212        -1.23359    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89531561     iterations=     9 aa     -2.14800       -0.264131       -0.717426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76432185     iterations=    15 aa    -0.684536        -1.18762        -2.25520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76432185     iterations=    15 aa    -0.353741         2.13972       -0.704823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10537580     iterations=    11 aa     0.788994         2.19789         1.22014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38767123     iterations=     7 aa     -1.76050        -1.56974         1.64918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46716029     iterations=    23 aa      2.45666        -1.00415        -1.12065    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89531561     iterations=    11 aa     -1.26227        -1.66501        0.242874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11102943     iterations=     5 aa     -2.18435         2.24847        0.187817    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89531561     iterations=    13 aa    -0.487986        -2.11467        0.741284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34693491     iterations=     9 aa     -1.53320       -0.818021        0.275378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21483589     iterations=    15 aa     0.126568        0.445869         2.25675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47849134     iterations=     9 aa    -0.170118         1.79289        -1.04728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22367935     iterations=     8 aa     0.478950E-01    -2.05417        0.262532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42390466     iterations=     8 aa     0.876689        0.814352        -2.62998    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89531561     iterations=    19 aa     0.285849         1.08305         1.06211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76432185     iterations=    14 aa      1.22806        0.405369         2.01247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34061908     iterations=    11 aa      1.39252        -1.21848        -1.63802    
guidesymopt> BEST orientation guidesym value     -20.89531561     for aa     -2.094553229         1.359968549        -1.411458101     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2169029     RMS=    0.6359084980E-02
guidesymcheck> mean and sd:         0.4287902703        0.3014613604 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.3586807220        1.3586807220       -2.8427630614
      53        1.5723328258        1.5723328258       -3.3450185896
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3522 E=     -119.1753218949 steps=   74 RMS= 0.78598E-02                               t=      222.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3523 E=     -120.1591629308 steps=   92 RMS= 0.69889E-02                               t=      222.3
guidesymcheck> mean and sd:         0.4424709012        0.3094629337 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4413728182        2.2762248294       -3.6879127327
      17        1.6683089880        1.8802310813       -3.4977260584
guidesymcheck> suggest replacing atom       17 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3524 E=     -119.3812217929 steps=  109 RMS= 0.72317E-02                               t=      222.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3525 E=     -118.9697409061 steps=   46 RMS= 0.53623E-02                               t=      222.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3526 E=    -120.727424265399     steps=  145 RMS= 0.73749E-02 Markov E=    -120.216902903982     t=      222.5
guidesymopt> initial guidesym value for identity orientation=    -19.83779525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76385621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89219152     iterations=     9 aa    -0.846974        -2.84462        0.442418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10977458     iterations=    12 aa    -0.651656         1.90915       -0.848913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17217358     iterations=     9 aa     -1.02175        0.469167E-01     1.49146    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76385621     iterations=    13 aa     -1.87384       -0.918252       -0.240403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07002408     iterations=     6 aa      1.50824        0.664073        0.921601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76197517     iterations=    12 aa    -0.535027        0.107423         2.61660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89219152     iterations=    19 aa    -0.378148E-01    -3.04635        0.496197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89219152     iterations=     7 aa     0.213651       -0.360954        -2.35960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89219152     iterations=    10 aa     -2.54238         1.32020       -0.280991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14667038     iterations=    15 aa    -0.861079         1.83727       -0.217161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11929665     iterations=    22 aa     -1.20094         1.72519       -0.395343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16813955     iterations=    14 aa     -2.45622        -1.64875        -1.08157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07002408     iterations=     9 aa     -1.12866        -1.47307         1.64907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07002408     iterations=     8 aa     -1.41643        0.722143       -0.459155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16116646     iterations=    10 aa    -0.324604         1.86303       -0.964499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16813955     iterations=    15 aa     0.666018        -2.37074       -0.291118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87196189     iterations=     8 aa      1.68130        -2.66437        0.175089    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76385621     iterations=     5 aa      1.12503        0.517120E-01    -1.09133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07002408     iterations=     8 aa      1.52515        0.594020        0.855626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19009220     iterations=     9 aa    -0.107934         2.30190        0.645165    
guidesymopt> BEST orientation guidesym value     -20.76385621     for aa      1.169984651       -0.4453972498        -1.808865736     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7274243     RMS=    0.7374940061E-02
guidesymcheck> mean and sd:         0.4341155938        0.3492870531 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4177544468        0.3323528991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5425527473        1.9853176948       -3.5343504781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3527 E=    -120.116442487257     steps=  127 RMS= 0.74051E-02 Markov E=    -120.727424265399     t=      222.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3528 E=    -120.466271322521     steps=   58 RMS= 0.59722E-02 Markov E=    -120.727424265399     t=      222.6
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.65159883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80616483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17588577     iterations=    13 aa     -1.03963        0.511384        -2.28016    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80616483     iterations=    21 aa     -1.61012        -1.25965        0.432429E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09233154     iterations=    10 aa     -1.02705        0.106759         1.45146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83922362     iterations=     8 aa     -1.11123       -0.885523         1.48913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00777904     iterations=    17 aa    -0.194969        -1.15323        -1.36331    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80616483     iterations=     6 aa     -1.68417        -1.15858       -0.333688E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08128536     iterations=     9 aa    -0.748298        0.414366        0.742218    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80616483     iterations=    12 aa    -0.232307        -2.19807         1.00293    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80616483     iterations=    14 aa     -2.13392       -0.196042E-01   -0.758222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04952956     iterations=     8 aa     0.372632       -0.847726       -0.330835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24478731     iterations=    11 aa    -0.788075       -0.523160       -0.755944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04952956     iterations=    18 aa      1.01220       -0.163879         1.50753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09233154     iterations=    21 aa     0.454519        -2.21130       -0.521719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04952956     iterations=    16 aa     -2.49336       -0.471049         1.15717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17588577     iterations=    14 aa     -1.04185        0.448549        -2.19143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24478731     iterations=    15 aa      2.23049        0.677421       -0.744539    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80616483     iterations=    18 aa     -2.16036        0.248132       -0.900079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08128536     iterations=    13 aa     0.146796        -2.38388       -0.605393    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80616483     iterations=    14 aa     -1.32276         1.25455         2.93211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09233154     iterations=    13 aa    -0.678510        0.647071        0.242463    
guidesymopt> BEST orientation guidesym value     -20.80616483     for aa      1.138949978       -0.8396674329        -2.206600081     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4662713     RMS=    0.5972189795E-02
guidesymcheck> mean and sd:         0.3922511043        0.3416301660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4059103718        0.3756758211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5771591918        2.1323177196       -3.8372781629
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3529 E=    -119.988470957530     steps=  102 RMS= 0.70548E-02 Markov E=    -120.466271322521     t=      222.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3530 E=    -120.466512234164     steps=   64 RMS= 0.54241E-02 Markov E=    -120.466271322521     t=      222.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3531 E=    -120.363352399512     steps=   82 RMS= 0.69732E-02 Markov E=    -120.466512234164     t=      222.8
guidesymopt> initial guidesym value for identity orientation=    -19.71941026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51106503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35477391     iterations=     8 aa    -0.940878       -0.222140         1.92132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27409806     iterations=    17 aa     0.703394       -0.806350       -0.236777    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05808419     iterations=     9 aa    -0.818384         1.35380        -1.38600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05808419     iterations=    17 aa    -0.985309        -1.40123         1.79548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27409806     iterations=    14 aa      1.20130        0.342518         1.77944    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51106503     iterations=    11 aa      1.13525       -0.936865        -2.28309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33561996     iterations=    10 aa     0.970926        -2.03471       -0.288502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21861764     iterations=    32 aa      1.97820         1.11126       -0.225439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35477391     iterations=    18 aa    -0.740146        -1.29089         3.32695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85029181     iterations=     9 aa     0.812625E-01   -0.465894        -2.81199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05808419     iterations=    11 aa      1.46906       -0.962594       -0.602824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80759772     iterations=     7 aa    -0.174361E-01     2.10842        -1.61914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33561996     iterations=    12 aa     -1.02526       -0.327915E-01     1.64455    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51106503     iterations=    15 aa      1.19113       -0.249188E-01    -1.15525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85029181     iterations=     8 aa    -0.420494        -3.01806        0.500148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05808419     iterations=    11 aa     -1.36521       -0.613442        0.969981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12960793     iterations=    13 aa    -0.563699        0.736508         2.05830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35477391     iterations=    13 aa      2.01311        -1.19839        0.257361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05808419     iterations=     8 aa     0.231022         2.44707         2.11325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05808419     iterations=    10 aa      1.66502       -0.431236       -0.122599    
guidesymopt> BEST orientation guidesym value     -20.51106503     for aa     -2.066298754         1.063306681        -1.296312106     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3633524     RMS=    0.6973207483E-02
guidesymcheck> mean and sd:         0.4872926234        0.4244884720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.5656017142        2.5656017142       -3.6762998664
guidesymcheck> mean and sd:         0.4712517522        0.3388522403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5848368263        2.1247178520       -3.6222604951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3532 E=    -120.196096316396     steps=  120 RMS= 0.61106E-02 Markov E=    -120.363352399512     t=      222.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3533 E=    -120.547772330221     steps=   74 RMS= 0.53793E-02 Markov E=    -120.363352399512     t=      223.0
guidesymopt> initial guidesym value for identity orientation=    -19.79961277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43112740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23146666     iterations=    14 aa     -1.22246        -2.55167         1.56608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95001599     iterations=    10 aa     -1.37142         2.13938         1.14518    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43112740     iterations=    11 aa     -1.66673        -1.18244       -0.201350E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79452586     iterations=     6 aa     -1.43924        -1.65405         1.97408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58587060     iterations=     6 aa    -0.173040        0.991185       -0.816024E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92164897     iterations=     8 aa     0.777495        0.941837       -0.900070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92164897     iterations=     9 aa     -2.48309        0.609883E-01    -1.63240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85969341     iterations=    15 aa    -0.681154         3.15575       -0.407002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30289853     iterations=    12 aa     -2.61287        -1.41398        -1.52142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84851037     iterations=     7 aa     -1.73272       -0.375477        0.799494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95001599     iterations=    14 aa     -1.15430        0.477341        -2.49158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23146666     iterations=    12 aa     -1.65192         1.34668       -0.167839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08845057     iterations=     6 aa    -0.949699       -0.801866        -2.69783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30289853     iterations=    13 aa      2.39117        0.636682         1.16819    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43112740     iterations=     9 aa     0.678223        -2.31571         1.38763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95279128     iterations=    20 aa     -1.29581       -0.879710         1.27266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08845057     iterations=     7 aa     0.558704       -0.655666        0.185112    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92164897     iterations=     8 aa    -0.389157         1.15574        0.883498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80374396     iterations=    13 aa      2.08141       -0.264181        -1.87826    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.43112740     iterations=    14 aa     0.924293        -1.41448        -2.75781    
guidesymopt> BEST orientation guidesym value     -20.43112740     for aa     0.6782234877        -2.315709633         1.387633319     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5477723     RMS=    0.5379253550E-02
guidesymcheck> mean and sd:         0.5234665919        0.4397116488 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.0754372483        2.0754372483       -3.1693065095
      53        2.1625090968        2.1625090968       -3.6199017778
guidesymcheck> suggest replacing atom       53 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3534 E=     -119.6898128252 steps=  112 RMS= 0.52070E-02                               t=      223.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3535 E=     -119.7902319966 steps=   54 RMS= 0.77566E-02                               t=      223.1
guidesymcheck> mean and sd:         0.5020074118        0.3723805518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3536 E=    -120.166729466414     steps=  168 RMS= 0.65996E-02 Markov E=    -120.547772330221     t=      223.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3537 E=    -120.547219880474     steps=   71 RMS= 0.71313E-02 Markov E=    -120.547772330221     t=      223.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3538 E=    -119.745667756407     steps=  115 RMS= 0.73754E-02 Markov E=    -120.547219880474     t=      223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3539 E=    -119.942680272017     steps=  143 RMS= 0.77622E-02 Markov E=    -120.547219880474     t=      223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3540 E=    -119.553386235315     steps=   91 RMS= 0.73916E-02 Markov E=    -120.547219880474     t=      223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3541 E=    -120.142835598174     steps=  145 RMS= 0.75369E-02 Markov E=    -120.547219880474     t=      223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3542 E=    -120.422733950425     steps=  103 RMS= 0.72730E-02 Markov E=    -120.547219880474     t=      223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3543 E=    -118.963056810702     steps=   87 RMS= 0.68008E-02 Markov E=    -120.547219880474     t=      223.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3544 E=    -119.747339880359     steps=  142 RMS= 0.67617E-02 Markov E=    -120.547219880474     t=      223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3545 E=    -120.672146906161     steps=   83 RMS= 0.67490E-02 Markov E=    -120.547219880474     t=      223.7
guidesymopt> initial guidesym value for identity orientation=    -19.65479692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05331792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81556993     iterations=    10 aa      1.41679        -1.15413         1.71096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78381641     iterations=     7 aa     -2.01174        -1.98773        0.676687E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67901189     iterations=    10 aa    -0.751456         1.19886       -0.261897    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86647215     iterations=    10 aa      1.28402       -0.915948       -0.732927    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.14682290     iterations=     9 aa     0.307146        0.971825        -1.79290    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28561726     iterations=    10 aa     -1.69232         2.01975        -1.63165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78381641     iterations=    13 aa     0.738056        -2.89972        0.443222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81253876     iterations=     9 aa    -0.546769        -1.07266        -1.34828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64459133     iterations=    18 aa     -1.04399       -0.911709        0.580009    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.28561726     iterations=    10 aa     0.871196        0.687192        0.189901E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.32579403     iterations=    10 aa     -1.94331        0.767070        0.524106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.49810599     iterations=    10 aa    -0.540416       -0.733116         2.09076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66846544     iterations=    10 aa     -1.21909        -2.48592       -0.295037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78170517     iterations=    13 aa      2.93770        0.676195        0.514222E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28561726     iterations=    11 aa    -0.537959        -2.06498        0.809421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78170517     iterations=    12 aa    -0.599819E-01   -0.136119         1.90968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66840932     iterations=    14 aa     0.752004        0.507195        -1.27908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78381641     iterations=    11 aa     -1.28893        -2.54500        0.207342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78381641     iterations=     8 aa     0.132428        0.303962         1.05304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66846544     iterations=     9 aa     -2.32079        -1.70133       -0.513930    
guidesymopt> BEST orientation guidesym value     -20.32579403     for aa     -1.943307098        0.7670701879        0.5241064046     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6721469     RMS=    0.6748962675E-02
guidesymcheck> mean and sd:         0.4841558185        0.3403742774 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5005871615        0.3758230173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7582605349        1.9607003982       -3.7377218259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3546 E=    -119.223367973287     steps=   81 RMS= 0.69765E-02 Markov E=    -120.672146906161     t=      223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3547 E=    -119.999221892772     steps=  105 RMS= 0.77295E-02 Markov E=    -120.672146906161     t=      223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3548 E=    -118.812385176561     steps=  100 RMS= 0.49456E-02 Markov E=    -120.672146906161     t=      223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3549 E=    -120.365439461386     steps=  114 RMS= 0.73962E-02 Markov E=    -120.672146906161     t=      224.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3550 E=    -120.675709597475     steps=  128 RMS= 0.79737E-02 Markov E=    -120.672146906161     t=      224.1
guidesymopt> initial guidesym value for identity orientation=    -19.68706671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92988114    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.92988114     iterations=    10 aa      2.11708       -0.656754        -1.28680    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53583433     iterations=     9 aa    -0.160406        0.965609        -2.31397    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26823608     iterations=    12 aa      2.33135       -0.151595       -0.857896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17021949     iterations=    11 aa    -0.963967        0.104409         1.48682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92194080     iterations=    11 aa    -0.480816       -0.738903        0.373357E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93720521     iterations=    15 aa    -0.604821         1.60665        0.911387    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77578907     iterations=    10 aa     -2.48259         1.81873        0.140812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71220929     iterations=    21 aa    -0.639410       -0.674183        -1.12811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92988114     iterations=    13 aa     -1.17700       -0.339114       -0.796577    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33213690     iterations=    25 aa     -2.14224        0.212954       -0.938871    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.33213690     iterations=     9 aa     -1.93466         1.51851        -1.50786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92730153     iterations=    11 aa    -0.373589         1.88368        -1.82926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26823608     iterations=    14 aa     -1.07580        0.301209        -1.82956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78615769     iterations=    14 aa      3.37775        0.316537        0.261106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23790243     iterations=    14 aa     -2.20215        -1.14236         1.45516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17021949     iterations=    18 aa    -0.830141        0.369631        0.912138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26823608     iterations=     7 aa     -1.06014        0.136664        -1.57095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68112943     iterations=    19 aa     -1.37186        0.502562        -1.19069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62737260     iterations=     9 aa    -0.912002        -1.12907         1.34270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26823608     iterations=    14 aa      2.18408        0.524824       -0.547858    
guidesymopt> BEST orientation guidesym value     -20.33213690     for aa     -2.142240296        0.2129537429       -0.9388712672     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6757096     RMS=    0.7973710320E-02
guidesymcheck> mean and sd:         0.5048876039        0.3864154900 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6842437355        1.6842437355       -3.2363060927
      44        1.7937868937        1.7937868937       -3.0619455816
guidesymcheck> suggest replacing atom       44 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3551 E=     -119.6878682595 steps=   63 RMS= 0.50988E-02                               t=      224.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3552 E=     -120.4032569405 steps=   81 RMS= 0.51447E-02                               t=      224.2
guidesymcheck> mean and sd:         0.4951750257        0.3716775039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8404714138        3.6342583074       -2.8293749564
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3553 E=    -119.716791122927     steps=   98 RMS= 0.64743E-02 Markov E=    -120.675709597475     t=      224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3554 E=    -118.829776807912     steps=  109 RMS= 0.65441E-02 Markov E=    -120.675709597475     t=      224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3555 E=    -120.675938373739     steps=  122 RMS= 0.65555E-02 Markov E=    -120.675709597475     t=      224.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3556 E=    -120.157839729954     steps=   79 RMS= 0.72561E-02 Markov E=    -120.675938373739     t=      224.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3557 E=    -119.852134017425     steps=   85 RMS= 0.72965E-02 Markov E=    -120.675938373739     t=      224.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3558 E=    -120.675725966708     steps=   62 RMS= 0.65148E-02 Markov E=    -120.675938373739     t=      224.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3559 E=    -120.657524282218     steps=   71 RMS= 0.63253E-02 Markov E=    -120.675725966708     t=      224.6
guidesymopt> initial guidesym value for identity orientation=    -19.54433182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19737018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67574401     iterations=    19 aa     -2.88646        0.159974       -0.284018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12899015     iterations=    26 aa     0.170228         1.18789         1.31306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61789465     iterations=     6 aa      1.93815       -0.975203E-01    -1.55838    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85794122     iterations=    14 aa      1.74684        -1.73352        -1.76297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64914394     iterations=    20 aa     -1.16977        0.816742         1.98477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64914394     iterations=    21 aa     0.568496         1.03265       -0.555987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89346644     iterations=    11 aa    -0.834491         1.37457        -1.31907    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61789465     iterations=     5 aa      1.18130         1.18655       -0.359359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12899015     iterations=    16 aa    -0.360490        -2.12802        0.868480    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81980249     iterations=    18 aa      2.59234         1.46751        0.278020E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89346644     iterations=    10 aa     -1.31807       -0.908387         1.28937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07689376     iterations=    17 aa      1.37706         1.81197        0.278305    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.32989374     iterations=    13 aa     0.324998         2.23302        -1.10407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12899015     iterations=     8 aa      1.15040       -0.964224        -2.39914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83750145     iterations=    23 aa     0.711326        -1.02240        -2.14038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64914394     iterations=     6 aa      2.38893       -0.785670         1.63619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75273648     iterations=    12 aa     -1.09244        -1.13822       -0.877712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81980249     iterations=    14 aa    -0.168152        0.410998E-03   -0.805155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81980249     iterations=    12 aa      2.24508        -2.08847       -0.229536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64914394     iterations=    13 aa     -2.15880       -0.682646        -1.30724    
guidesymopt> BEST orientation guidesym value     -20.32989374     for aa     0.3249977999         2.233024130        -1.104067225     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6575243     RMS=    0.6325311475E-02
guidesymcheck> mean and sd:         0.4754134376        0.3589535719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.6438726585        1.6438726585       -3.1074905807
guidesymcheck> mean and sd:         0.4829110351        0.3601752313 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3560 E=    -120.183775238814     steps=  122 RMS= 0.79902E-02 Markov E=    -120.657524282218     t=      224.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3561 E=    -120.653118850016     steps=   62 RMS= 0.48559E-02 Markov E=    -120.657524282218     t=      224.7
guidesymopt> initial guidesym value for identity orientation=    -19.64082943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15316738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61668227     iterations=    13 aa    -0.272745        0.950099        0.890922E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15316738     iterations=     8 aa      1.00645        0.524419       -0.388980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99930348     iterations=    10 aa    -0.910750        -1.66927         1.90856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69208187     iterations=    14 aa     0.454654        -1.71856       -0.442918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92038808     iterations=    17 aa     -2.07581       -0.514135        0.758244E-03
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00569669     iterations=    19 aa    -0.909870       -0.346979       -0.519170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72794652     iterations=    24 aa     -1.42913         1.25579         1.55256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68503907     iterations=    10 aa     -1.60293        -1.46717         1.39253    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.15818467     iterations=    15 aa     0.377849        -2.32160         1.33558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79297522     iterations=    13 aa     0.230907        0.181609        0.664381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15316738     iterations=    13 aa    -0.568570        -2.02013        0.746125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79297522     iterations=    12 aa     -2.78987        0.770669       -0.237762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88965413     iterations=    11 aa    -0.440906       -0.706569        0.627291E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65836952     iterations=    15 aa      1.62617        0.613474        -1.03938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67928157     iterations=    12 aa     -1.40899       -0.692531        -1.25042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71445772     iterations=     7 aa     -1.85570         1.62596        0.943694    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.44342547     iterations=    11 aa     0.689290        -2.34446        0.394150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00569669     iterations=    10 aa      1.57629         1.51017        0.133828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92038808     iterations=     9 aa      1.01007        0.257152E-01   -0.396208    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87917038     iterations=    15 aa     0.216857E-01   -0.239119         2.80649    
guidesymopt> BEST orientation guidesym value     -20.15818467     for aa     0.3778493174        -2.321602946         1.335576560     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6531189     RMS=    0.4855895688E-02
guidesymcheck> mean and sd:         0.5170002419        0.3791419788 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.6796765231        1.6796765231       -3.6407664139
      63        2.0716948699        2.0716948699       -3.2242363996
guidesymcheck> suggest replacing atom       63 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3562 E=     -119.9301670857 steps=  101 RMS= 0.74968E-02                               t=      224.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3563 E=     -120.0708364099 steps=   90 RMS= 0.69699E-02                               t=      224.9
guidesymcheck> mean and sd:         0.5084568390        0.3416506886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8823277503        2.7860697091       -2.9916905221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3564 E=    -120.073779642402     steps=   63 RMS= 0.65357E-02 Markov E=    -120.653118850016     t=      224.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3565 E=    -120.801080009294     steps=  127 RMS= 0.74119E-02 Markov E=    -120.653118850016     t=      225.0
guidesymopt> initial guidesym value for identity orientation=    -19.66396412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.76280349    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01660239     iterations=     8 aa      2.09860        0.948502E-02     1.02910    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.01660239     iterations=    22 aa    -0.834761        0.857603       -0.121951E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94107258     iterations=    17 aa     -1.39917        0.274882       -0.218595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90683838     iterations=     7 aa    -0.370776       -0.875094       -0.723030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94107258     iterations=    23 aa      1.01127         1.74815         1.55690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93741473     iterations=    11 aa     -1.47245        0.848431       -0.247241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81552310     iterations=     7 aa     0.175009        0.235370         2.80508    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.01660239     iterations=    18 aa      2.12719        0.201554         1.13447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00964132     iterations=    10 aa     -1.75430        -1.23534         1.18449    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33785660     iterations=    26 aa    -0.846092       -0.367474       -0.641513    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50042971     iterations=    14 aa     0.599542         2.26998        -1.33090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28756719     iterations=    14 aa      2.34384       -0.318781        0.838168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75013660     iterations=    11 aa    -0.916455        -1.82868       -0.407934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85331483     iterations=    19 aa     -1.36663        0.614750        -1.24916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31883587     iterations=    15 aa    -0.126958E-01     1.28033         1.21432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92551629     iterations=    12 aa     -1.72527        -2.29869         1.16152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90683838     iterations=     7 aa    -0.184019       -0.914705       -0.348986    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50042971     iterations=     8 aa     -2.08701        -1.12579         1.36681    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50042971     iterations=    10 aa    -0.201700        -1.30331        -1.82304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94107258     iterations=    16 aa    -0.922578        -1.38846         1.67430    
guidesymopt> BEST orientation guidesym value     -20.50042971     for aa    -0.2017002773        -1.303305270        -1.823042353     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8010800     RMS=    0.7411881579E-02
guidesymcheck> mean and sd:         0.4867747224        0.3765454608 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7643099529        1.7643099529       -3.5350863761
guidesymcheck> mean and sd:         0.4565231561        0.3520792333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9029402457        2.0814392331       -3.0287864806
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3566 E=    -119.152285090199     steps=  107 RMS= 0.67694E-02 Markov E=    -120.801080009294     t=      225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3567 E=    -120.927842509694     steps=  147 RMS= 0.59645E-02 Markov E=    -120.801080009294     t=      225.1
guidesymopt> initial guidesym value for identity orientation=    -19.99425380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36673005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38636047     iterations=     9 aa     0.854030E-01     1.26663         1.45833    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38636047     iterations=    10 aa    -0.717614         1.36769         2.36134    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38636047     iterations=     9 aa      1.05068        0.474080       -0.443738    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55808274     iterations=    10 aa     0.881625       -0.786580       -0.108221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55808274     iterations=    13 aa     0.743683         2.21651        -1.47536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38636047     iterations=    12 aa      1.20905        0.654919E-01    -1.09476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88943805     iterations=    12 aa      1.22020        0.573896         1.20222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08968133     iterations=    15 aa      1.43812        0.976440       -0.906945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43536434     iterations=    15 aa     0.778159        -2.10588       -0.413982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08968133     iterations=    11 aa      1.22972        -1.29195         1.75698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74158513     iterations=     9 aa    -0.476199        0.269517       -0.674542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32463797     iterations=     7 aa     -2.27773       -0.588744E-01   -0.372086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44216951     iterations=     9 aa      1.16423        0.384950       -0.263891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99779112     iterations=    11 aa    -0.748951E-01    -1.02628        -2.43565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38636047     iterations=    14 aa     -1.55808        -1.25358        0.491293E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38636047     iterations=    22 aa    -0.298620        -2.11465        0.941767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98057116     iterations=    13 aa     0.395365         2.10657       -0.194581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43536434     iterations=    28 aa     0.357249         1.05380        -1.93625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43536434     iterations=    11 aa     -3.03382       -0.982520        -1.45942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43536434     iterations=    11 aa      2.38792        0.897494         1.19022    
guidesymopt> BEST orientation guidesym value     -20.55808274     for aa     0.7436830550         2.216513397        -1.475361822     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9278425     RMS=    0.5964457417E-02
guidesymcheck> mean and sd:         0.5278869077        0.5291282206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.3856800445        3.3856800445       -2.9499451683
guidesymcheck> mean and sd:         0.4821990612        0.4219887098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.5922829372        5.9779629817       -2.9499451683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3568 E=    -120.179277432238     steps=   91 RMS= 0.65056E-02 Markov E=    -120.927842509694     t=      225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3569 E=    -120.927968171754     steps=   70 RMS= 0.56090E-02 Markov E=    -120.927842509694     t=      225.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3570 E=    -120.927442744759     steps=   65 RMS= 0.66859E-02 Markov E=    -120.927968171754     t=      225.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3571 E=    -120.484844421625     steps=  114 RMS= 0.62077E-02 Markov E=    -120.927442744759     t=      225.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3572 E=    -120.955866988051     steps=   86 RMS= 0.67985E-02 Markov E=    -120.927442744759     t=      225.4
guidesymopt> initial guidesym value for identity orientation=    -19.88163937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54202472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20366887     iterations=    13 aa    -0.404958         1.79394        -1.78879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21448403     iterations=     9 aa     -1.97500        0.330697       -0.830944    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20366887     iterations=    10 aa      1.61888       -0.165835        0.119524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83444698     iterations=    10 aa     -1.65516        -2.24930         1.11593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28932993     iterations=    12 aa      1.28717        -2.15706         1.59780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92335655     iterations=    23 aa    -0.470713         1.20166       -0.998649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89158424     iterations=    11 aa      2.75705        0.278481E-01   -0.582168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23804276     iterations=    12 aa     0.433365         1.00515        -2.16581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98192107     iterations=     8 aa     0.164141        -1.05938       -0.182780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34178580     iterations=    11 aa     0.696760        0.675017        0.192526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20366887     iterations=    13 aa    -0.747739        -1.82698         2.04097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95628673     iterations=     8 aa     -2.03736        0.695832        -2.27954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28932993     iterations=    14 aa     0.888399        0.720237       -0.164052E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90536069     iterations=    12 aa     0.572885        0.188168       -0.512804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20366887     iterations=     6 aa     0.869752         1.86628         1.88464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28932993     iterations=    14 aa     0.494378E-01    -2.19331         1.10846    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54202472     iterations=    11 aa    -0.318140E-01     2.16444        -1.09203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69206825     iterations=     6 aa     0.321663        -2.59081        0.577919E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83466112     iterations=    10 aa     0.796987       -0.569550E-01    0.454054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98602927     iterations=     9 aa     0.203086         1.59802       -0.188240    
guidesymopt> BEST orientation guidesym value     -20.54202472     for aa    -0.3181400501E-01     2.164439487        -1.092025702     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9558670     RMS=    0.6798512181E-02
guidesymcheck> mean and sd:         0.5014138675        0.4272185956 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8764566953        1.8764566953       -3.8958086514
      63        1.8934308261        1.8934308261       -3.0869036201
guidesymcheck> suggest replacing atom       63 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3573 E=     -120.7692664488 steps=   95 RMS= 0.48673E-02                               t=      225.5
guidesymcheck> suggest replacing atom       60 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3574 E=     -119.9755179465 steps=   81 RMS= 0.78235E-02                               t=      225.6
guidesymcheck> mean and sd:         0.4659738702        0.3933784129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.2788082493        4.1722390753       -2.6488131899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3575 E=    -119.219127024085     steps=   67 RMS= 0.69185E-02 Markov E=    -120.955866988051     t=      225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3576 E=    -120.636087301770     steps=  141 RMS= 0.77962E-02 Markov E=    -120.955866988051     t=      225.7
guidesymopt> initial guidesym value for identity orientation=    -19.87561913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72750139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93333976     iterations=     7 aa     -1.58165        0.198512       -0.360154    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09816049     iterations=    12 aa      1.37346        -2.21548         1.97735    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37801298     iterations=    10 aa     -1.25363        0.294911        -1.63521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67842607     iterations=     6 aa      2.09794       -0.561297        -1.83734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52295954     iterations=    12 aa     0.842275        0.462173       -0.223845    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72750139     iterations=     8 aa    -0.915961         1.78360       -0.518026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26186305     iterations=    11 aa    -0.984890        -1.68746         1.85489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26186305     iterations=    14 aa      1.47123        0.825152         1.11274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10550252     iterations=     9 aa      1.23598         1.57769         2.11383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87067793     iterations=     9 aa     -1.39832        0.409384         2.24093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11026436     iterations=     9 aa    -0.889144        0.454246        0.689922E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91556794     iterations=    13 aa     0.854009       -0.331039        -2.45333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37801298     iterations=    20 aa    -0.591831       -0.980077        0.585412    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72750139     iterations=    21 aa     0.777329       -0.884622       -0.269248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10307823     iterations=    14 aa    -0.588497       -0.127855        -1.48821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87067793     iterations=     7 aa     -1.08391        -1.78846       -0.669479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35480041     iterations=    12 aa     -1.09033       -0.388589         2.26686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26186305     iterations=     7 aa    -0.855169        -1.83077         1.96813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20668224     iterations=     6 aa    -0.178232       -0.153488E-01    -1.87557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39030907     iterations=    11 aa      2.52466       -0.247054E-01    0.789616    
guidesymopt> BEST orientation guidesym value     -20.72750139     for aa     0.7773289276       -0.8846223675       -0.2692475635     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6360873     RMS=    0.7796189100E-02
guidesymcheck> mean and sd:         0.4533500315        0.3774006778 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482293189        0.4010438932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0809176767        3.1899370600       -3.9046044474
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3577 E=    -120.233516234001     steps=   65 RMS= 0.74266E-02 Markov E=    -120.636087301770     t=      225.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3578 E=    -119.501790861619     steps=  142 RMS= 0.66064E-02 Markov E=    -120.636087301770     t=      225.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3579 E=    -120.635758952299     steps=   58 RMS= 0.79981E-02 Markov E=    -120.636087301770     t=      225.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3580 E=    -120.636390448220     steps=  102 RMS= 0.71548E-02 Markov E=    -120.635758952299     t=      225.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3581 E=    -119.689782369893     steps=   83 RMS= 0.75592E-02 Markov E=    -120.636390448220     t=      226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3582 E=    -119.296310119235     steps=  104 RMS= 0.53221E-02 Markov E=    -120.636390448220     t=      226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3583 E=    -120.637128754320     steps=  103 RMS= 0.75754E-02 Markov E=    -120.636390448220     t=      226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3584 E=    -120.086468415990     steps=   62 RMS= 0.71557E-02 Markov E=    -120.637128754320     t=      226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3585 E=    -120.636935528585     steps=   79 RMS= 0.70146E-02 Markov E=    -120.637128754320     t=      226.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3586 E=    -119.609370004553     steps=   71 RMS= 0.67751E-02 Markov E=    -120.636935528585     t=      226.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3587 E=    -119.362643875932     steps=  158 RMS= 0.79776E-02 Markov E=    -120.636935528585     t=      226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3588 E=    -120.154618479329     steps=  100 RMS= 0.69094E-02 Markov E=    -120.636935528585     t=      226.4
guidesymopt> initial guidesym value for identity orientation=    -20.17940210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76551520    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76551520     iterations=     6 aa      1.20014         1.09556         2.42712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14010731     iterations=     7 aa    -0.443805        -2.30356         1.24120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24533329     iterations=    19 aa    -0.987068        0.605612        -2.49850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35458942     iterations=    20 aa    -0.130665E-01    0.958327        -1.49445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35458942     iterations=    11 aa     0.472371         1.01524        -2.30576    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76551520     iterations=    10 aa      3.10511        0.995906        -1.83112    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76551520     iterations=     7 aa    -0.700056        -1.38681        -2.27876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31343172     iterations=    14 aa     -2.16280       -0.716187       -0.583881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76934729     iterations=     9 aa     -2.21766       -0.568689E-01    -1.58105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40427721     iterations=    15 aa      2.25573         1.17365         1.33742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40427721     iterations=    15 aa      1.86315        -1.08762        0.326775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45855281     iterations=    12 aa     0.173564E-01     1.12988         1.73771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24533329     iterations=    11 aa      2.42807        0.487640E-01   -0.779383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36747111     iterations=     9 aa     -1.52874       -0.500672        0.785437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14146489     iterations=    11 aa     -1.14337        -1.05554         1.92399    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76551520     iterations=    11 aa     0.906323         2.19170        -1.50072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33050147     iterations=    18 aa      2.27052         2.00511       -0.741203E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40427721     iterations=    10 aa    -0.715965        -2.30016        -1.15346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45855281     iterations=    21 aa     -1.93802         1.71616        -1.33358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24533329     iterations=     7 aa    -0.989206        0.583555        -2.46824    
guidesymopt> BEST orientation guidesym value     -20.76551520     for aa     0.9796203927       -0.6472273094        0.2021304002     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1546185     RMS=    0.6909428673E-02
guidesymcheck> mean and sd:         0.4489944829        0.3791639356 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4407904822        0.3604397210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3589 E=    -120.067197981382     steps=  104 RMS= 0.58868E-02 Markov E=    -120.154618479329     t=      226.5
guidesymopt> initial guidesym value for identity orientation=    -19.97507853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79870494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25859157     iterations=     9 aa      2.01092        -1.39181        0.465196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64447441     iterations=     8 aa     -1.79289        -1.22775       -0.155343E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36162884     iterations=    11 aa     -1.00277        0.137275        -1.65427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64447441     iterations=    21 aa     0.214451         1.03766         1.37715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66873215     iterations=     8 aa    -0.189107        -1.22442         2.54307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25859157     iterations=    10 aa    -0.517472        0.555942        0.550517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31465337     iterations=     8 aa     0.867065        0.956938        -2.63501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86366096     iterations=     8 aa     -2.34963       -0.869568        -1.76360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31012432     iterations=     7 aa     -1.59199       -0.394286        0.678853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31012432     iterations=    13 aa     0.576751         2.03495         2.16586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86842742     iterations=     6 aa     -1.70682        0.835690E-01    -1.69429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36162884     iterations=    15 aa      2.35351        0.157897       -0.716459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19032667     iterations=    10 aa     -1.76625        -2.74974       -0.265907E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25859157     iterations=     8 aa    -0.715771        0.360609         1.22296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25859157     iterations=     8 aa      2.58400       -0.303374        0.857316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31012432     iterations=     8 aa    -0.740059        -1.96707         2.01864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31465337     iterations=    27 aa     -1.07653       -0.583275         2.45292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19183672     iterations=     9 aa      1.90689         1.93150         1.11054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64447441     iterations=    20 aa     -2.28124        0.419084       -0.871741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31012432     iterations=    14 aa    -0.884084         1.52548        -1.28851    
guidesymopt> BEST orientation guidesym value     -20.79870494     for aa      1.040867240       -0.5174848331        0.4841987970     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0671980     RMS=    0.5886760238E-02
guidesymcheck> mean and sd:         0.4407333485        0.3568077993 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4684985123        0.4171175508 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7219146505        2.7074078682       -3.0094520006
      60        1.7954925376        2.7981997361       -4.0458085091
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3590 E=     -119.6412065006 steps=  139 RMS= 0.66767E-02                               t=      226.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3591 E=     -119.6532987616 steps=  119 RMS= 0.58313E-02                               t=      226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3592 E=    -118.883737735608     steps=  137 RMS= 0.70143E-02 Markov E=    -120.067197981382     t=      226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3593 E=    -118.632958376114     steps=  157 RMS= 0.62149E-02 Markov E=    -120.067197981382     t=      226.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3594 E=    -119.841273359695     steps=   89 RMS= 0.75957E-02 Markov E=    -120.067197981382     t=      226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3595 E=    -120.393198799880     steps=   76 RMS= 0.79102E-02 Markov E=    -120.067197981382     t=      226.9
guidesymopt> initial guidesym value for identity orientation=    -19.94010118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58637515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96797438     iterations=    11 aa     0.371931       -0.596761         2.16877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92657433     iterations=    14 aa      1.03454       -0.684124         1.81681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44233878     iterations=    19 aa    -0.603865        -2.19372        0.765528    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17651789     iterations=    11 aa     -3.19170       -0.330536        0.157797    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14737109     iterations=     8 aa     -2.32215         1.81056        -1.07011    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26077002     iterations=    20 aa     -1.14186       -0.291633         1.86093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26077002     iterations=    11 aa     -1.08280       -0.957923         2.65684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81291093     iterations=     9 aa     0.679744       -0.172028E-01    0.481309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81291093     iterations=    11 aa     -1.57494        -2.29161        0.921420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26077002     iterations=    19 aa     0.385163        -2.20119       -0.702549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02568211     iterations=    22 aa     -2.11259         1.93170       -0.871012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26077002     iterations=    16 aa    -0.839869        0.545164        0.374081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30487495     iterations=    12 aa     0.786376         1.47745       -0.740657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00018476     iterations=    13 aa     -1.16653         1.06480        -2.63215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14737109     iterations=    14 aa    -0.580799        0.746121         2.53035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26077002     iterations=    22 aa      2.31399        0.202946        0.961915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17322692     iterations=     7 aa      2.21371        -1.48809        -1.23398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17322692     iterations=    13 aa    -0.525358       -0.723605        0.375773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04414737     iterations=    12 aa     -2.41442        0.196798        -1.23954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20950577     iterations=    12 aa     0.976806        -1.38902        -1.21549    
guidesymopt> BEST orientation guidesym value     -20.58637515     for aa      1.067630827       -0.4916253513        0.5403568985     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3931988     RMS=    0.7910204795E-02
guidesymcheck> mean and sd:         0.4567345166        0.3500668175 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4750077986        0.3741902136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6674057064        2.7868977846       -3.1203114065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3596 E=    -119.406284017224     steps=   93 RMS= 0.75239E-02 Markov E=    -120.393198799880     t=      227.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3597 E=    -120.314979285754     steps=  134 RMS= 0.74637E-02 Markov E=    -120.393198799880     t=      227.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3598 E=    -118.424778319590     steps=   73 RMS= 0.65402E-02 Markov E=    -120.393198799880     t=      227.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3599 E=    -120.764401902889     steps=   88 RMS= 0.44063E-02 Markov E=    -120.393198799880     t=      227.2
guidesymopt> initial guidesym value for identity orientation=    -19.82089744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79442555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40810378     iterations=     9 aa      2.03788         2.12827        0.142943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79442555     iterations=    10 aa     -1.26115        -1.23012        -2.76508    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96462417     iterations=     8 aa      1.77011        -1.31802         1.23973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91133995     iterations=    11 aa      1.51423       -0.105685        0.672693    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89574094     iterations=    10 aa      1.38940        0.183522       -0.660579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82394120     iterations=    16 aa     -1.18670        -2.09082       -0.763272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32205039     iterations=    14 aa      1.61768        0.938664        -1.50272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00836012     iterations=     7 aa    -0.904871        -1.07068       -0.155379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89724165     iterations=     8 aa    -0.334335       -0.415011       -0.253826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91045485     iterations=     9 aa     0.885926       -0.847998        -1.80522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07258252     iterations=     8 aa    -0.332243E-01    -2.12304         2.01897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40810378     iterations=     9 aa     -1.03459         2.94671        0.336376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10690924     iterations=    23 aa      1.59254        0.243846        0.594299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09923886     iterations=    12 aa     -1.17862        -2.63901        0.982843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16837524     iterations=    17 aa     -2.23295         1.04642        -1.41484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91045485     iterations=    10 aa    -0.100259         1.42745         2.44982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40810378     iterations=    10 aa    -0.161693       -0.150146        0.813794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15271075     iterations=    13 aa     -2.13908         1.25087        -1.18347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87150464     iterations=    11 aa     -2.56278        0.419047         1.50144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32205039     iterations=     8 aa     0.192882        -1.50824        0.252054    
guidesymopt> BEST orientation guidesym value     -20.79442555     for aa      1.012631686       -0.5264141017        0.4224236264     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7644019     RMS=    0.4406322631E-02
guidesymcheck> mean and sd:         0.4339341876        0.3708817151 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4399028066        0.3955459436 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8203416276        2.8200488265       -3.2088813669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3600 E=    -120.606594423547     steps=   91 RMS= 0.78265E-02 Markov E=    -120.764401902889     t=      227.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3601 E=    -119.347788881355     steps=  132 RMS= 0.56441E-02 Markov E=    -120.764401902889     t=      227.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3602 E=    -120.814945271809     steps=   72 RMS= 0.71554E-02 Markov E=    -120.764401902889     t=      227.4
guidesymopt> initial guidesym value for identity orientation=    -19.84058076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83328361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43308228     iterations=     9 aa     -1.22713       -0.592476         2.31505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95051496     iterations=    16 aa      2.80063       -0.284324       -0.709711    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16269856     iterations=    12 aa     -1.09550        -1.75927        0.224226    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83328361     iterations=    21 aa    -0.394962         2.08226       -0.823704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97680872     iterations=     7 aa     -1.38437       -0.354515E-01   -0.601826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16657990     iterations=    14 aa     -1.91038        -1.88418        0.847075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15405558     iterations=    15 aa     0.595078        -2.45608         1.24531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23197855     iterations=     9 aa     -2.19850        0.241385         2.09710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88180064     iterations=     8 aa    -0.710031         1.62977       -0.964250    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83328361     iterations=    16 aa    -0.493203        -1.32711        -2.09678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08238182     iterations=    10 aa     -1.58607         1.24613        0.610496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97972004     iterations=    19 aa     -2.17205         1.77772       -0.803599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94045804     iterations=     7 aa     -1.98203         1.35513         2.02950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69474951     iterations=    10 aa     0.558099        -2.73856        0.246589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10022443     iterations=     9 aa     0.946172        -1.59153        -1.78591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41289434     iterations=     8 aa      2.74839        -1.15876       -0.220337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32395662     iterations=     9 aa      2.41520        -1.06046        -1.16588    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83328361     iterations=    13 aa      1.25140        0.189562         1.53326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97680872     iterations=     7 aa     -1.35246       -0.214676       -0.381390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10022443     iterations=     9 aa    -0.208661         2.12133         2.22929    
guidesymopt> BEST orientation guidesym value     -20.83328361     for aa    -0.3949618174         2.082258789       -0.8237037055     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8149453     RMS=    0.7155430753E-02
guidesymcheck> mean and sd:         0.4541058460        0.4353183211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.3100652230        2.3100652230       -3.2436934112
guidesymcheck> mean and sd:         0.4397890431        0.3749696931 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3603 E=    -119.998996769759     steps=   80 RMS= 0.54336E-02 Markov E=    -120.814945271809     t=      227.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3604 E=    -119.462914543671     steps=   98 RMS= 0.65380E-02 Markov E=    -120.814945271809     t=      227.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3605 E=    -120.752251346450     steps=  112 RMS= 0.62624E-02 Markov E=    -120.814945271809     t=      227.5
guidesymopt> initial guidesym value for identity orientation=    -19.92148150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65589596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06194260     iterations=    10 aa    -0.609578        0.560014       -0.839766    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07070155     iterations=     7 aa    -0.914878E-01    -1.52635       -0.536256E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76808771     iterations=     7 aa     -1.30882        -2.34262       -0.149166    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65589596     iterations=    18 aa      1.22726       -0.481122E-01     1.11596    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65589596     iterations=    16 aa     0.991894         2.21383        -1.53125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40822751     iterations=     7 aa    -0.164598       -0.101732        0.212821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44309837     iterations=    20 aa    -0.907529        0.370567        0.919122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31435391     iterations=     8 aa     -2.39320        0.393072        -1.32493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44309837     iterations=    25 aa     -1.04745        0.678250E-01     1.50752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07070155     iterations=     8 aa     0.903498         1.41423       -0.830505    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18857063     iterations=     8 aa      1.53601        0.218631       -0.824682E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44309837     iterations=    15 aa     -1.13872       -0.525403         2.38255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85669810     iterations=    10 aa     0.624262         1.55590       -0.957806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40822751     iterations=     7 aa    -0.188311        0.147896        -2.21694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18857063     iterations=    13 aa      1.50160        0.401264        0.181076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89959464     iterations=    12 aa     -1.80199       -0.423212       -0.348277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80413024     iterations=    11 aa     -2.14194       -0.910940        -1.40473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87530994     iterations=    11 aa     -1.55249        0.555117        -2.34954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07070155     iterations=     9 aa     0.308300        -1.50870        0.362667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18857063     iterations=    22 aa     -1.43008       -0.749883        0.522745    
guidesymopt> BEST orientation guidesym value     -20.65589596     for aa      1.202170533       -0.1427492694        0.9784203157     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7522513     RMS=    0.6262426239E-02
guidesymcheck> mean and sd:         0.4581773172        0.3684266477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4901631685        0.4345444622 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.0196060803        2.8121704596       -3.3940192237
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3606 E=    -120.589250322825     steps=   67 RMS= 0.59932E-02 Markov E=    -120.752251346450     t=      227.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3607 E=    -119.668220305325     steps=  118 RMS= 0.52291E-02 Markov E=    -120.752251346450     t=      227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3608 E=    -119.785278338290     steps=   71 RMS= 0.78355E-02 Markov E=    -120.752251346450     t=      227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3609 E=    -120.412809796708     steps=   72 RMS= 0.63107E-02 Markov E=    -120.752251346450     t=      227.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3610 E=    -120.650617299180     steps=   65 RMS= 0.75958E-02 Markov E=    -120.752251346450     t=      227.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3611 E=    -120.470352803453     steps=   91 RMS= 0.45183E-02 Markov E=    -120.752251346450     t=      227.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3612 E=    -119.112074405954     steps=   96 RMS= 0.56728E-02 Markov E=    -120.752251346450     t=      227.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3613 E=    -120.152753223577     steps=  113 RMS= 0.73284E-02 Markov E=    -120.752251346450     t=      228.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3614 E=    -120.327031032392     steps=  113 RMS= 0.77704E-02 Markov E=    -120.752251346450     t=      228.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3615 E=    -119.917006275369     steps=  114 RMS= 0.65508E-02 Markov E=    -120.752251346450     t=      228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3616 E=    -119.716841251207     steps=   79 RMS= 0.67458E-02 Markov E=    -120.752251346450     t=      228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3617 E=    -120.760747076070     steps=  111 RMS= 0.63429E-02 Markov E=    -120.752251346450     t=      228.2
guidesymopt> initial guidesym value for identity orientation=    -20.00852183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68077884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90316655     iterations=     7 aa     -1.92090        -1.62123        -1.03592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92636082     iterations=    14 aa     -1.36191        0.395711        0.130233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20674526     iterations=    12 aa      1.11091        0.136414        -1.25006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29425166     iterations=    14 aa      1.31181        -2.02084         1.21471    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68077884     iterations=     9 aa     0.807765       -0.858836       -0.256221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55066827     iterations=     9 aa      1.65817        -1.51960        0.999504E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68077884     iterations=    17 aa      1.39802         2.11726        -1.68370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55066827     iterations=    12 aa     -1.04360       -0.695110         2.58583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29425166     iterations=    15 aa    -0.783553E-01     1.08390         1.09300    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68077884     iterations=    10 aa      1.15881         1.17143         2.45884    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68077884     iterations=    12 aa      1.09403         1.33789         2.59415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20901814     iterations=    15 aa     0.971492         1.44379         1.33565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23935503     iterations=    11 aa      2.49817       -0.402831       -0.970987    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68077884     iterations=    20 aa    -0.701198         1.91220       -0.707489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55066827     iterations=    21 aa    -0.266723        0.883162       -0.824400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20674526     iterations=     8 aa     0.475553        -2.27432         1.08975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55066827     iterations=    13 aa    -0.963245        -1.08252         3.00409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84856751     iterations=     9 aa    -0.736824         2.00676        0.794054    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68077884     iterations=    20 aa      1.27237        0.722975         2.03744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29425166     iterations=     9 aa     0.739109        0.728492       -0.476383    
guidesymopt> BEST orientation guidesym value     -20.68077884     for aa      1.227355697       -0.1277945549        0.9949720588     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7607471     RMS=    0.6342855700E-02
guidesymcheck> mean and sd:         0.4541703091        0.3567877101 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4621672965        0.3741825988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3618 E=    -119.431324580716     steps=   78 RMS= 0.78909E-02 Markov E=    -120.760747076070     t=      228.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3619 E=    -120.753686941964     steps=   94 RMS= 0.67355E-02 Markov E=    -120.760747076070     t=      228.4
guidesymopt> initial guidesym value for identity orientation=    -19.99532277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41916110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18663255     iterations=    14 aa      1.00558        -1.57047        -1.67211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95565148     iterations=     9 aa      1.50350        0.125228         2.09822    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43093508     iterations=    13 aa    -0.193332        -2.42247       -0.696905    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69522545     iterations=    17 aa     -2.04879       -0.984382         1.35296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85865075     iterations=    17 aa     -1.82677        0.347441       -0.630605E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41916110     iterations=     8 aa      2.35780       -0.309356        0.751365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85865075     iterations=    15 aa      1.19466        0.694775         1.20751    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69522545     iterations=    11 aa     0.433532E-01    -1.31802        -1.52377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95565148     iterations=    10 aa      1.54492        0.280461         2.24767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16439825     iterations=    13 aa     -2.30384         1.80886         1.28010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75271310     iterations=     5 aa     -1.37277        0.967132E-01   -0.825051    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69522545     iterations=    13 aa     0.641221        -1.00655       -0.600328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20654115     iterations=    11 aa     -2.18227       -0.555537       -0.922848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86203451     iterations=     7 aa     0.803988E-01     1.48707       -0.717410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02804093     iterations=    15 aa     -1.51968        0.643593        -2.38507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34809103     iterations=    13 aa    -0.458138E-01   -0.183088         2.05234    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69522545     iterations=    21 aa      1.28385        0.204867         1.43243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18663255     iterations=    18 aa      1.56850        0.941216E-01   -0.799540E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69462002     iterations=    11 aa    -0.375972        -2.65778        0.126894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17983103     iterations=    10 aa    -0.177658         1.17599         1.66339    
guidesymopt> BEST orientation guidesym value     -20.69522545     for aa     -2.048790300       -0.9843818675         1.352964470     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7536869     RMS=    0.6735464421E-02
guidesymcheck> mean and sd:         0.4527635825        0.3825388165 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4429892411        0.3613268334 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3620 E=    -119.251195660608     steps=   77 RMS= 0.68570E-02 Markov E=    -120.753686941964     t=      228.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3621 E=    -120.752185216379     steps=   92 RMS= 0.77955E-02 Markov E=    -120.753686941964     t=      228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3622 E=    -119.948380131729     steps=   75 RMS= 0.62966E-02 Markov E=    -120.752185216379     t=      228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3623 E=    -118.931001637179     steps=   76 RMS= 0.76828E-02 Markov E=    -120.752185216379     t=      228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3624 E=    -119.555546179573     steps=   92 RMS= 0.53352E-02 Markov E=    -120.752185216379     t=      228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3625 E=    -120.354272337804     steps=   89 RMS= 0.73306E-02 Markov E=    -120.752185216379     t=      228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3626 E=    -120.394171866863     steps=   85 RMS= 0.71104E-02 Markov E=    -120.752185216379     t=      228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3627 E=    -120.683981804012     steps=  110 RMS= 0.61690E-02 Markov E=    -120.752185216379     t=      228.8
guidesymopt> initial guidesym value for identity orientation=    -19.83470078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79568945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94949448     iterations=    11 aa     0.687955        0.284049       -0.961128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75035619     iterations=    10 aa     -2.08430       -0.945448E-01   -0.475789E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73915137     iterations=    11 aa      2.27771        0.508876        -1.20490    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79568945     iterations=    18 aa      1.32885        0.498412         1.76284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15143279     iterations=    16 aa    -0.187968        -3.15392       -0.193557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73915137     iterations=    14 aa      1.40134       -0.597590         2.54586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98511789     iterations=    15 aa     0.259939         1.06538         1.27199    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79568945     iterations=    15 aa     0.466903        -1.16762       -0.908217    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79568945     iterations=    16 aa    -0.905523E-01     2.10952        -1.10188    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79568945     iterations=    13 aa     -1.52286         1.19290        0.630218E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83398695     iterations=    17 aa      1.04385        -2.09746        -1.86328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83549186     iterations=     8 aa     0.588787         1.75860         1.62830    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79568945     iterations=    19 aa     0.496282        -1.14975       -0.861454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96196741     iterations=    11 aa     -1.97825         1.68942        -1.68061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96196741     iterations=    16 aa     -1.36408         1.11819         2.72287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07279216     iterations=    22 aa     0.475362E-01   -0.915108         1.46995    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79568945     iterations=     9 aa      1.29341        0.803249         2.07776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99010843     iterations=    11 aa      1.55347        0.697404        0.841022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73971839     iterations=    14 aa     -1.26880        -1.63760       -0.698498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26828198     iterations=    13 aa     -1.38305        -2.12291        -1.22794    
guidesymopt> BEST orientation guidesym value     -20.79568945     for aa     -1.522864672         1.192899989        0.6302181092E-02 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6839818     RMS=    0.6169044965E-02
guidesymcheck> mean and sd:         0.4459696146        0.4358968589 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4225328726        0.4207845314 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.7064781511        3.1695142389       -3.6187174098
      63        1.8042267480        3.3259029301       -2.7930040865
guidesymcheck> suggest replacing atom       63 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3628 E=     -120.2332007224 steps=   88 RMS= 0.77619E-02                               t=      228.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3629 E=     -119.9158719925 steps=   72 RMS= 0.66746E-02                               t=      228.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3630 E=    -120.251275272767     steps=   99 RMS= 0.77057E-02 Markov E=    -120.683981804012     t=      229.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3631 E=    -120.602648154716     steps=   69 RMS= 0.67320E-02 Markov E=    -120.683981804012     t=      229.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3632 E=    -120.674319457611     steps=   96 RMS= 0.75818E-02 Markov E=    -120.683981804012     t=      229.1
guidesymopt> initial guidesym value for identity orientation=    -19.80504328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88441800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88441800     iterations=    11 aa     -1.27295         1.44523       -0.227803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88441800     iterations=    15 aa     -1.26004        -2.48908         1.91156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06895940     iterations=     7 aa    -0.525600        -1.44992       -0.550958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76647360     iterations=    10 aa     -2.02779         1.43998         1.80105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91628891     iterations=    11 aa    -0.361907       -0.395680       -0.288439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65409881     iterations=     7 aa     0.675814         2.52575         1.65428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15056909     iterations=    21 aa    -0.132343        0.487494E-03    0.369901E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81414208     iterations=     7 aa    -0.874292       -0.630713         1.81112    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88441800     iterations=    10 aa      1.14805       -0.464075        0.513704    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88441800     iterations=    12 aa     0.720776        -1.00357       -0.468501    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88441800     iterations=    10 aa     -1.72397        0.867056        0.285895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82455277     iterations=    11 aa     0.255947        -2.15891         2.18222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01180812     iterations=    11 aa      1.18561        -2.07800         1.52808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15056909     iterations=     8 aa      1.96703         2.33697        0.157716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01180812     iterations=    12 aa     0.123510         1.25092         1.18721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33028203     iterations=     9 aa    -0.947624        -2.24474        -1.05574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01180812     iterations=    16 aa    -0.770512         1.32173         2.22296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17039779     iterations=     8 aa    -0.899212        0.791948        -2.78995    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88441800     iterations=     7 aa     -2.05333       -0.203513         1.01452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01180812     iterations=     9 aa    -0.191961         1.32113         1.60040    
guidesymopt> BEST orientation guidesym value     -20.88441800     for aa     -1.272946029         1.445226735       -0.2278030799     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6743195     RMS=    0.7581835662E-02
guidesymcheck> mean and sd:         0.4548366673        0.4777821169 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4158408900        0.4325983364 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.7435730460        3.5700655932       -2.7617877643
      33        1.8486296239        3.4199377013       -3.5629039142
guidesymcheck> suggest replacing atom       33 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3633 E=     -120.3370717685 steps=  106 RMS= 0.75613E-02                               t=      229.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3634 E=     -120.2335253759 steps=   68 RMS= 0.69250E-02                               t=      229.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3635 E=    -119.025807341173     steps=  139 RMS= 0.55794E-02 Markov E=    -120.674319457611     t=      229.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3636 E=    -120.883503178762     steps=  216 RMS= 0.65855E-02 Markov E=    -120.674319457611     t=      229.4
guidesymopt> initial guidesym value for identity orientation=    -19.95971262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46824041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86076483     iterations=    14 aa     0.346475        -1.68832        -1.77906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08923763     iterations=    10 aa     0.844509        0.918260         2.69654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83320595     iterations=     8 aa     0.126462       -0.734070        -2.06224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12112490     iterations=     6 aa      1.59840        0.468476        -1.95926    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46824041     iterations=    13 aa      2.43642        0.319659       -0.642385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27919381     iterations=    20 aa     0.181442E-01   -0.255921         3.23008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31870645     iterations=    18 aa      1.19635        -1.01329        -3.09562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03419887     iterations=    20 aa      1.35530         2.20178        -1.53057    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55636150     iterations=    14 aa     -2.54525        0.867692E-01   -0.805194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46824041     iterations=    20 aa     0.736461         2.28324        0.426755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86076483     iterations=     7 aa     -1.68092       -0.601676        0.866369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74429659     iterations=     7 aa    -0.169073E-01     1.71165        -1.40918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46824041     iterations=     7 aa      2.52808       -0.538046       -0.913530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83320595     iterations=     9 aa     -2.36822        0.883806       -0.223969E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27919381     iterations=    10 aa     0.221506         3.10941        0.246247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12112490     iterations=    11 aa     -1.86390       -0.890980        -1.41610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16605865     iterations=    13 aa      1.03314        -1.53185        -1.12624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31324916     iterations=    16 aa      2.87025        0.456350        -1.91633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46824041     iterations=     8 aa      2.05333         1.19275       -0.279176    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55636150     iterations=    15 aa     0.925112       -0.473015        -2.50242    
guidesymopt> BEST orientation guidesym value     -20.55636150     for aa     0.9251115809       -0.4730145195        -2.502422005     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8835032     RMS=    0.6585466352E-02
guidesymcheck> mean and sd:         0.4685350916        0.3840845736 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6444903436        1.6444903436       -3.7770492804
      41        1.7352986201        1.7352986201       -3.5703908290
guidesymcheck> suggest replacing atom       41 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3637 E=     -119.7475936414 steps=   58 RMS= 0.69626E-02                               t=      229.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3638 E=     -119.7137265938 steps=   70 RMS= 0.70995E-02                               t=      229.5
guidesymcheck> mean and sd:         0.5054561085        0.4400650767 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3639 E=    -119.090114540183     steps=  107 RMS= 0.73867E-02 Markov E=    -120.883503178762     t=      229.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3640 E=    -120.523035236291     steps=  123 RMS= 0.78694E-02 Markov E=    -120.883503178762     t=      229.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3641 E=    -121.017542740491     steps=  100 RMS= 0.68583E-02 Markov E=    -120.883503178762     t=      229.7
guidesymopt> initial guidesym value for identity orientation=    -20.06113257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73962150    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20906625     iterations=    16 aa      2.96586        0.314018        0.269530E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49354580     iterations=     7 aa      1.33167         2.09449        -1.46535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98214875     iterations=     9 aa     0.137569        0.591666       -0.340692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66866602     iterations=    12 aa      1.88275        -1.24398        0.382507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66200237     iterations=    10 aa      1.61437         1.63970        0.124275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65363703     iterations=    18 aa      1.49565         2.64136         1.62835    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75351801     iterations=     5 aa     0.423378        0.738076        0.678700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20313594     iterations=    13 aa     -1.77785       -0.277239       -0.239477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17894912     iterations=     6 aa     -1.12017       -0.768717        0.992408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34352717     iterations=     7 aa     0.863157        0.737601         2.55497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04949021     iterations=    14 aa    -0.671412        -1.77995         1.53111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20094964     iterations=    13 aa     -1.57361         1.07439         1.19215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32272823     iterations=     8 aa     -1.76045        0.873491         1.04632    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75351801     iterations=    11 aa     -2.26620         1.37743        -1.10840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70587857     iterations=    14 aa      1.86644        -2.00781        -1.51237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70587857     iterations=    17 aa    -0.657080       -0.768081        0.229013    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75351801     iterations=    10 aa     -2.12501         1.71945        -1.18550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70587857     iterations=    16 aa     0.345286         2.21310        0.775358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96965876     iterations=    11 aa      2.20083         1.21145       -0.752900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20094964     iterations=    12 aa      1.13049       -0.997552         1.16803    
guidesymopt> BEST orientation guidesym value     -20.75351801     for aa     0.4233783840        0.7380764313        0.6786995557     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0175427     RMS=    0.6858305267E-02
guidesymcheck> mean and sd:         0.4817436519        0.3957769262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0680798554        2.0680798554       -3.5478685028
guidesymcheck> mean and sd:         0.4898590096        0.3666678976 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3642 E=    -119.544571616076     steps=   90 RMS= 0.41999E-02 Markov E=    -121.017542740491     t=      229.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3643 E=    -120.619020240330     steps=   85 RMS= 0.66037E-02 Markov E=    -121.017542740491     t=      229.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3644 E=    -120.272190261430     steps=  173 RMS= 0.75991E-02 Markov E=    -121.017542740491     t=      229.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3645 E=    -120.324917218255     steps=   96 RMS= 0.71959E-02 Markov E=    -121.017542740491     t=      230.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3646 E=    -119.878122776113     steps=  110 RMS= 0.75452E-02 Markov E=    -121.017542740491     t=      230.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3647 E=    -120.769004648038     steps=   98 RMS= 0.67409E-02 Markov E=    -121.017542740491     t=      230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3648 E=    -121.325964371382     steps=  109 RMS= 0.70480E-02 Markov E=    -121.017542740491     t=      230.2
guidesymopt> initial guidesym value for identity orientation=    -19.98570444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71394896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92728739     iterations=    12 aa     0.971940       -0.426856        -2.03091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06358032     iterations=    10 aa     -1.14477        -1.25789         1.65571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35162392     iterations=    26 aa     -1.43409         1.44865        0.241055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11754290     iterations=     7 aa    -0.109642       -0.775432E-01     1.92177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11754290     iterations=    10 aa    -0.866142E-01    0.795176E-01   -0.791499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71394896     iterations=    16 aa    -0.987678        0.363768        0.863770    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92728739     iterations=    18 aa     -2.34373        0.958699        -1.03578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99453887     iterations=    14 aa    -0.597095       -0.333264         1.35256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36717693     iterations=    15 aa     -1.11028        -2.94391         1.23046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11713110     iterations=    15 aa     -1.45607       -0.849065        0.549680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35368625     iterations=    11 aa     -2.08669        0.735301        0.354476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95163483     iterations=     8 aa    -0.796023         2.22051        0.594200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71394896     iterations=    23 aa     -1.17861       -0.735754         2.45219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91998637     iterations=    21 aa     0.999900        0.239484       -0.606230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20207392     iterations=     8 aa     -1.36401         1.22187         1.29986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91998637     iterations=    11 aa     0.954307       -0.984293        -2.42728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35162392     iterations=    16 aa     -1.03180         1.74905       -0.703597E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92728739     iterations=    13 aa     -1.15549        -1.98718        0.376239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35162392     iterations=    12 aa    -0.917275         1.81469       -0.152154    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92728739     iterations=    26 aa     0.916453        0.890009E-01    -1.09721    
guidesymopt> BEST orientation guidesym value     -20.92728739     for aa     0.9719399197       -0.4268560682        -2.030905278     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3259644     RMS=    0.7047982551E-02
guidesymcheck> mean and sd:         0.4760375434        0.4387420224 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.4527377798        2.4527377798       -3.4735524267
guidesymcheck> mean and sd:         0.4554353104        0.3889432003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.0089022149        3.4480391836       -3.5865945812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3649 E=    -121.325810531088     steps=   64 RMS= 0.70739E-02 Markov E=    -121.325964371382     t=      230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3650 E=    -120.987073758734     steps=  162 RMS= 0.71416E-02 Markov E=    -121.325810531088     t=      230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3651 E=    -121.190417026814     steps=   62 RMS= 0.77658E-02 Markov E=    -121.325810531088     t=      230.4
guidesymopt> initial guidesym value for identity orientation=    -20.00349515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61598644    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12225787     iterations=    12 aa     0.889992       -0.942294        -2.73473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08208228     iterations=     8 aa    -0.496841E-01    0.342891E-01    0.565603    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11238213     iterations=     9 aa      1.28343        0.808676        0.695763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00634461     iterations=    11 aa    -0.548280        -2.34910       -0.220953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11515889     iterations=    18 aa     0.634768        0.811442        0.608032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11515889     iterations=    21 aa      1.00784       -0.844003        -2.26474    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12225787     iterations=    12 aa    -0.599429         1.06318         2.53884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57207485     iterations=     8 aa      2.18265        -1.10316        -1.22274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64000035     iterations=    10 aa     -1.49969        -1.17075        -1.02583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08208228     iterations=    16 aa      2.76160         1.47059        0.914531E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10765717     iterations=    15 aa    -0.113253       -0.865437        -2.48416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61598644     iterations=    26 aa      2.25007       -0.169805        0.849621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93689209     iterations=    12 aa     0.561934       -0.788922         1.58415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57207485     iterations=    11 aa     -1.03413       -0.170080       -0.924226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41623518     iterations=     5 aa    -0.737444         1.87081       -0.245606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94929276     iterations=    20 aa     -3.30997       -0.900981       -0.130147E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11515889     iterations=     9 aa     0.559066        0.879684        0.785484    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12225787     iterations=    12 aa     -2.06588       -0.948496       -0.279214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11515889     iterations=    11 aa    -0.845954        -2.04556        0.698237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61598644     iterations=    13 aa     0.971655         1.08299        -2.60833    
guidesymopt> BEST orientation guidesym value     -21.12225787     for aa     -2.065880725       -0.9484961138       -0.2792139788     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1904170     RMS=    0.7765808468E-02
guidesymcheck> mean and sd:         0.4218711943        0.3731653003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.9882351606        1.9882351606       -3.6539529943
guidesymcheck> mean and sd:         0.4459381210        0.4248370443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.4425501978        3.0309411022       -3.4250376619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3652 E=    -119.439571821910     steps=   89 RMS= 0.74383E-02 Markov E=    -121.190417026814     t=      230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3653 E=    -121.209816896648     steps=  115 RMS= 0.63906E-02 Markov E=    -121.190417026814     t=      230.5
guidesymopt> initial guidesym value for identity orientation=    -20.14412913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20175922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98519622     iterations=     7 aa     -1.75225        0.496081        0.710220    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59629043     iterations=    10 aa     -1.30806        -1.29381       -0.897753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54879987     iterations=     7 aa     -1.63250        0.963254         1.51863    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76686274     iterations=    21 aa    -0.618459        0.830912       -0.222147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48327762     iterations=    15 aa     0.719238        -1.28741         2.54818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51998036     iterations=    10 aa     0.685922         2.07173        -1.12621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48848401     iterations=    26 aa    -0.531995E-01    -1.03252         1.33529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56631766     iterations=    10 aa     0.917911        0.909392         2.77333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59629043     iterations=     5 aa      1.94456       -0.205344        -2.33650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48848401     iterations=    13 aa     -1.08746        0.190761        -1.76411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56631766     iterations=    16 aa     -2.42237       -0.330356        0.877268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20175922     iterations=    12 aa     -2.71768        -1.46786       -0.790985E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02716730     iterations=    18 aa      2.40606       -0.329026        0.879351E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48848401     iterations=     9 aa    -0.764424       -0.570962       -0.278029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54879987     iterations=     7 aa    -0.981898        -1.25990        -1.05840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59629043     iterations=    13 aa     -2.15373       -0.254528        -1.73860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13092380     iterations=    11 aa    -0.547955        -1.94282         1.71900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56631766     iterations=    11 aa     -1.44371        -2.69482         1.37760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09875802     iterations=    18 aa     0.933621         1.82047         1.92348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59629043     iterations=    11 aa     -1.22898         1.06060         1.66194    
guidesymopt> BEST orientation guidesym value     -20.76686274     for aa    -0.6184590312        0.8309118384       -0.2221474731     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2098169     RMS=    0.6390630295E-02
guidesymcheck> mean and sd:         0.4697708670        0.3192727412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444882164        0.2941827546 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3654 E=    -119.013297501277     steps=  101 RMS= 0.64770E-02 Markov E=    -121.209816896648     t=      230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3655 E=    -121.167242816607     steps=   94 RMS= 0.59036E-02 Markov E=    -121.209816896648     t=      230.7
guidesymopt> initial guidesym value for identity orientation=    -20.19193074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23251485    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05973350     iterations=    11 aa      1.00648       -0.832152        -2.33877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26026848     iterations=     9 aa     -1.18152       -0.281613        -2.32277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83106343     iterations=    10 aa     0.947017        -1.90675       -0.311495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23251485     iterations=    10 aa     0.265016E-01    0.306910E-01   -0.480440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97348900     iterations=     8 aa      1.97500        0.250072        0.275253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23251485     iterations=     8 aa    -0.167442E-01    0.422321E-01     1.69874    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05973350     iterations=     7 aa     -2.24782        0.661199E-01   -0.729504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47082663     iterations=    10 aa     -1.91328        0.873810        0.703009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41604850     iterations=     7 aa    -0.180468         2.03910        0.990977    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05973350     iterations=    11 aa     -1.05067        -1.93331        0.523109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64601614     iterations=    22 aa      1.02126        0.608496         2.05010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19421024     iterations=    15 aa    -0.431770        -2.70323       -0.657101    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05973350     iterations=    19 aa     0.364235        0.980635         1.09388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65484899     iterations=    20 aa     -1.57479        -1.15088       -0.718954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26540809     iterations=    12 aa     0.567206         2.18104         2.15569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73625992     iterations=    17 aa      1.02370        -3.09562        -1.48358    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05973350     iterations=    10 aa      1.06927       -0.128372        -1.34077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26026848     iterations=    10 aa      1.74785         1.57379       -0.828259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80976279     iterations=     9 aa     -2.31841        0.117853E-01    -1.16331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83106343     iterations=    12 aa      1.93278         2.04873         1.58419    
guidesymopt> BEST orientation guidesym value     -21.05973350     for aa     -1.050674643        -1.933308174        0.5231092224     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1672428     RMS=    0.5903643680E-02
guidesymcheck> mean and sd:         0.4265830168        0.3729291026 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.7897412688        1.7897412688       -3.6260828490
      16        2.0368648611        2.0368648611       -3.3691179711
guidesymcheck> suggest replacing atom       16 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3656 E=     -119.7282050368 steps=   74 RMS= 0.71695E-02                               t=      230.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3657 E=     -121.3106990888 steps=   99 RMS= 0.65905E-02                               t=      230.8
guidesymcheck> mean and sd:         0.4289132385        0.3326062163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5800874109        2.1885571170       -2.8338459266
guidesymcheck> new minimum improves the energy from     -121.1672428     to     -121.3106991    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3658 E=    -121.311347936836     steps=  108 RMS= 0.68809E-02 Markov E=    -121.310699088800     t=      230.9
guidesymopt> initial guidesym value for identity orientation=    -20.13255000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14391435    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57874588     iterations=    13 aa     -2.14805        -1.72335         1.17712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49327131     iterations=    13 aa     -1.84525        0.606235         1.82639    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58189017     iterations=    14 aa     0.770082        -1.09983         2.49351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47756240     iterations=    12 aa     -2.25852       -0.691433E-01     1.22186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47756240     iterations=    11 aa    -0.512237E-01    -1.20228        -1.11099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96044418     iterations=     9 aa     -1.58949       -0.138253        -1.73262    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12164582     iterations=    14 aa     0.697481        0.712034        0.354825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01914394     iterations=     8 aa      1.37963        -2.12319       -0.640499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62665333     iterations=    19 aa    -0.470742        0.986903       -0.543696    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12164582     iterations=     4 aa     -2.23092       -0.239385E-01   -0.672223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47756240     iterations=     8 aa     -1.37640         1.47174        0.212971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01914394     iterations=    20 aa    -0.457886       -0.868253         2.53625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57874588     iterations=    10 aa     0.851250       -0.133926         1.04230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62665333     iterations=    15 aa    -0.841687        0.679402        0.260524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57874588     iterations=     9 aa    -0.880646         2.20170       -0.476525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57874588     iterations=    13 aa    -0.448082E-01     2.47685       -0.804152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69053259     iterations=    15 aa     -2.39350        0.793961        -1.32962    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12164582     iterations=    17 aa     0.868265        0.480550       -0.177166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86464569     iterations=    12 aa     0.506992         1.07747         2.10087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62665333     iterations=    10 aa    -0.533339        -2.23204        -1.14139    
guidesymopt> BEST orientation guidesym value     -21.12164582     for aa     -2.230918378       -0.2393847393E-01   -0.6722227656     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3113479     RMS=    0.6880855598E-02
guidesymcheck> mean and sd:         0.4218485775        0.4109123221 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.6639915675        1.6639915675       -3.7298584293
      19        2.1270359924        2.1270359924       -3.1269995460
guidesymcheck> suggest replacing atom       19 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3659 E=     -120.9350890868 steps=  128 RMS= 0.70022E-02                               t=      231.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3660 E=     -120.3814209551 steps=  104 RMS= 0.68884E-02                               t=      231.0
guidesymcheck> mean and sd:         0.4050504292        0.3453526626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8470015383        3.5109931058       -2.9668981257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3661 E=    -120.072739589067     steps=  105 RMS= 0.55703E-02 Markov E=    -121.311347936836     t=      231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3662 E=    -120.995111410821     steps=   93 RMS= 0.71201E-02 Markov E=    -121.311347936836     t=      231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3663 E=    -120.184605415159     steps=  131 RMS= 0.51520E-02 Markov E=    -121.311347936836     t=      231.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3664 E=    -120.931704964830     steps=   64 RMS= 0.69190E-02 Markov E=    -121.311347936836     t=      231.3
guidesymopt> initial guidesym value for identity orientation=    -20.03943672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73343067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38453436     iterations=     8 aa     0.207278         1.88664         2.03834    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73343067     iterations=     8 aa      2.03372        0.883282       -0.452465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45622766     iterations=    18 aa     -2.15680        -1.58171         1.42626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26490451     iterations=    10 aa      1.55405         1.00268        0.805275    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27787898     iterations=    13 aa      2.03531        -2.07530         1.56402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66875607     iterations=     9 aa      2.53095        -1.36503         1.58492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66875607     iterations=    13 aa      1.72661        -1.92743         1.41300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45512973     iterations=    11 aa    -0.600579         1.51142        0.522233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16643233     iterations=    18 aa    -0.790614        -2.03130       -0.271115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11039127     iterations=     9 aa    -0.552958       -0.227746        -1.78037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03452619     iterations=     7 aa    -0.735283        0.777711E-02    0.452984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03452619     iterations=     9 aa    -0.164034        0.890980        -2.15943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45512973     iterations=     7 aa     -1.72326       -0.759657        -1.80738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22443175     iterations=    14 aa     -1.09194       -0.186574        -2.21494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47102130     iterations=    11 aa     0.920289        0.759836         2.36588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47102130     iterations=    16 aa      1.71483         2.28366        -1.38586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19076586     iterations=    10 aa    -0.575590        0.184101        0.807312    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27787898     iterations=    17 aa      1.04211        0.759440E-01   -0.978133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07626424     iterations=    11 aa    -0.215828E-01   -0.436725         2.24128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59171170     iterations=     9 aa     -1.05504       -0.162534E-01     1.56686    
guidesymopt> BEST orientation guidesym value     -21.27787898     for aa      1.042112843        0.7594397628E-01   -0.9781333738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9317050     RMS=    0.6919026798E-02
guidesymcheck> mean and sd:         0.4032441918        0.3773889193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9167664079        1.9167664079       -3.7780480639
guidesymcheck> mean and sd:         0.4229895534        0.4069173544 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7326052891        2.3281252407       -3.1126843159
      18        1.8632127937        3.7799792015       -3.7780480639
guidesymcheck> suggest replacing atom       18 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3665 E=     -120.2604589826 steps=   92 RMS= 0.65266E-02                               t=      231.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3666 E=     -120.0861735904 steps=   87 RMS= 0.76339E-02                               t=      231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3667 E=    -119.390687422187     steps=   95 RMS= 0.68986E-02 Markov E=    -120.931704964830     t=      231.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3668 E=    -120.210881536147     steps=  120 RMS= 0.79791E-02 Markov E=    -120.931704964830     t=      231.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3669 E=    -120.855147467357     steps=  104 RMS= 0.58288E-02 Markov E=    -120.931704964830     t=      231.6
guidesymopt> initial guidesym value for identity orientation=    -19.78953891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46880902    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49263024     iterations=    10 aa    -0.816674E-01    -1.07288         1.28323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31448251     iterations=     8 aa     0.254229E-01     1.57553       -0.552962E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49263024     iterations=    19 aa      2.18916        -1.39573        -1.37829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31448251     iterations=    10 aa      2.43789        0.788119         2.46400    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67630753     iterations=     9 aa      1.19095        -2.38928         1.38930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41110721     iterations=    12 aa    -0.788078         2.12325       -0.596941    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67630753     iterations=    13 aa     0.182923         1.05409         1.45168    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67630753     iterations=    10 aa    -0.690306        -2.16539        0.730197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81734868     iterations=    11 aa      2.32925        0.241142         1.58635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83085552     iterations=    12 aa    -0.225035       -0.139025        0.960848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46880902     iterations=    16 aa    -0.611586E-01     1.06070        -1.51086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01695626     iterations=    12 aa      1.64329         2.66291        0.846575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13724947     iterations=    13 aa      1.53872        0.575305        -1.69690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41903430     iterations=    11 aa     0.273452         2.11996       -0.844233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49263024     iterations=    18 aa     0.327946        -1.14489         1.91231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83085552     iterations=    15 aa    -0.227835       -0.132068        0.905045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46880902     iterations=    10 aa    -0.255399        0.982036        -1.15430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49263024     iterations=    21 aa      1.57395        -2.52087        -1.57095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70791184     iterations=    14 aa    -0.249523        -1.03578         2.16519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49263024     iterations=    14 aa     0.187211        -1.13142         1.71077    
guidesymopt> BEST orientation guidesym value     -20.67630753     for aa      1.190951811        -2.389281465         1.389300644     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8551475     RMS=    0.5828788198E-02
guidesymcheck> mean and sd:         0.4925505250        0.4210905191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0685732346        2.0685732346       -3.8903804921
guidesymcheck> mean and sd:         0.4638910626        0.3774716998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7249914171        3.7935646516       -3.8903804921
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3670 E=    -120.337944247443     steps=   71 RMS= 0.49575E-02 Markov E=    -120.855147467357     t=      231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3671 E=    -120.650093501475     steps=   90 RMS= 0.61071E-02 Markov E=    -120.855147467357     t=      231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3672 E=    -120.854409687679     steps=   70 RMS= 0.70817E-02 Markov E=    -120.855147467357     t=      231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3673 E=    -119.654121853424     steps=  157 RMS= 0.72394E-02 Markov E=    -120.854409687679     t=      231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3674 E=    -120.581045542468     steps=   92 RMS= 0.67137E-02 Markov E=    -120.854409687679     t=      231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3675 E=    -120.854290417579     steps=   70 RMS= 0.68926E-02 Markov E=    -120.854409687679     t=      231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3676 E=    -120.854549938814     steps=   71 RMS= 0.68586E-02 Markov E=    -120.854290417579     t=      232.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3677 E=    -120.093875530166     steps=   64 RMS= 0.63698E-02 Markov E=    -120.854549938814     t=      232.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3678 E=    -118.380396143826     steps=  117 RMS= 0.68774E-02 Markov E=    -120.854549938814     t=      232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3679 E=    -120.280553933606     steps=   93 RMS= 0.70552E-02 Markov E=    -120.854549938814     t=      232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3680 E=    -120.619498393664     steps=  100 RMS= 0.68165E-02 Markov E=    -120.854549938814     t=      232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3681 E=    -120.854504090100     steps=   76 RMS= 0.63556E-02 Markov E=    -120.854549938814     t=      232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3682 E=    -120.213221615493     steps=   66 RMS= 0.66121E-02 Markov E=    -120.854504090100     t=      232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3683 E=    -119.666280979861     steps=   82 RMS= 0.55310E-02 Markov E=    -120.854504090100     t=      232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3684 E=    -119.642937098146     steps=   94 RMS= 0.67618E-02 Markov E=    -120.854504090100     t=      232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3685 E=    -120.314129408272     steps=   77 RMS= 0.61436E-02 Markov E=    -120.854504090100     t=      232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3686 E=    -120.854218150922     steps=   90 RMS= 0.66366E-02 Markov E=    -120.854504090100     t=      232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3687 E=    -120.854247769910     steps=  106 RMS= 0.78696E-02 Markov E=    -120.854218150922     t=      232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3688 E=    -121.217725938418     steps=   72 RMS= 0.79714E-02 Markov E=    -120.854247769910     t=      232.6
guidesymopt> initial guidesym value for identity orientation=    -19.94549725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72286690    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30299489     iterations=    15 aa     0.108279         1.12611         1.62213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72286690     iterations=    18 aa     -1.16317        0.300871        -1.92127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24347017     iterations=     9 aa      1.75658        0.704785        -1.71843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52878156     iterations=    15 aa    -0.511813        0.836390       -0.573946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24347017     iterations=     9 aa      1.21279         1.19615        -1.15841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52876493     iterations=    27 aa     -1.69581         1.19768        0.930926E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72286690     iterations=    17 aa    -0.461174       -0.903693        0.522268    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30299489     iterations=    14 aa     -2.22084        0.703241       -0.982284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24347017     iterations=    11 aa      1.05500         1.29245       -0.997744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49406813     iterations=    13 aa    -0.908663        -1.63953         1.40118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49406813     iterations=     6 aa     0.946243         1.34116         1.34289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52876493     iterations=     9 aa      1.02005       -0.372784        0.614276    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30299489     iterations=    21 aa     0.770257        0.635091        0.200165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49406813     iterations=     8 aa    -0.529448        -1.93909         1.71181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72286690     iterations=    11 aa     -1.72160         2.03550         1.45047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09188716     iterations=     8 aa      1.37545        -2.05022       -0.606240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52878156     iterations=    11 aa    -0.204068         1.01471        -1.21445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24347017     iterations=    13 aa      1.62355       -0.898091         1.66640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52876493     iterations=    21 aa     0.144876        -1.15686        -1.35346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52876493     iterations=    12 aa      1.18805        0.311113         1.68812    
guidesymopt> BEST orientation guidesym value     -21.30299489     for aa     0.1082785728         1.126111893         1.622127173     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2177259     RMS=    0.7971399021E-02
guidesymcheck> mean and sd:         0.3664860024        0.3559948194 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4734663542        1.4734663542       -3.1547316793
      18        1.8218340794        1.8218340794       -3.8022167877
guidesymcheck> suggest replacing atom       18 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3689 E=     -119.7270782024 steps=   69 RMS= 0.69311E-02                               t=      232.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3690 E=     -119.9441781498 steps=   64 RMS= 0.51696E-02                               t=      232.7
guidesymcheck> mean and sd:         0.3942975104        0.4222169902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.5209939945        4.3428280739       -3.0418155927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3691 E=    -120.460450573494     steps=  143 RMS= 0.66875E-02 Markov E=    -121.217725938418     t=      232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3692 E=    -121.224927418943     steps=   64 RMS= 0.77506E-02 Markov E=    -121.217725938418     t=      232.8
guidesymopt> initial guidesym value for identity orientation=    -19.97419339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75179920    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99692806     iterations=     6 aa    -0.308912       -0.437055       -0.852471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99692806     iterations=     6 aa    -0.505057         2.59806        0.254567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75179920     iterations=    21 aa      2.32597       -0.392589        -1.06982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95479069     iterations=     7 aa     0.190520         1.81298         1.23407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53876652     iterations=    16 aa      1.16108        0.361880E-01     1.30609    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28716190     iterations=    16 aa     0.463678        -2.43325         1.25691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10550414     iterations=    18 aa    -0.846264       -0.552855         2.96312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33737154     iterations=    13 aa     0.108195        -1.20714       -0.822037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75179920     iterations=    27 aa      2.17848        0.433473       -0.696075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99692806     iterations=     8 aa      2.97156       -0.157193       -0.783248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53876652     iterations=    16 aa     0.385718         2.30039        -1.19102    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28716190     iterations=    24 aa    -0.236273         1.23431         2.12601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45065865     iterations=     9 aa     -1.64832        0.292179       -0.429795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31190388     iterations=    10 aa    -0.607678         1.34674        0.984879    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28716190     iterations=    15 aa    -0.336446         1.25087         2.25076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09768885     iterations=     9 aa    -0.481321E-01    -1.97862         2.38064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10381833     iterations=     7 aa      1.47348       -0.917034       -0.416753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18721074     iterations=     7 aa     0.802907        -2.06393        0.567611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75179920     iterations=    13 aa    -0.541999       -0.854266        0.370016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57179326     iterations=    19 aa    -0.275587        -2.28430        -1.07791    
guidesymopt> BEST orientation guidesym value     -21.28716190     for aa    -0.3364456425         1.250866159         2.250755628     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2249274     RMS=    0.7750631689E-02
guidesymcheck> mean and sd:         0.3662876250        0.3610808460 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0106713154        2.0106713154       -3.7739633178
guidesymcheck> mean and sd:         0.3913421678        0.4301753956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.7448408537        4.7555121691       -3.7739633178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3693 E=    -120.530252446078     steps=   91 RMS= 0.76905E-02 Markov E=    -121.224927418943     t=      232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3694 E=    -120.945420530319     steps=   68 RMS= 0.55550E-02 Markov E=    -121.224927418943     t=      232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3695 E=    -121.316186840745     steps=   60 RMS= 0.77983E-02 Markov E=    -121.224927418943     t=      232.9
guidesymopt> initial guidesym value for identity orientation=    -19.86605648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62577588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21621119     iterations=    18 aa      1.87504       -0.592406         1.91247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58054826     iterations=    18 aa     0.402081         2.34604        -1.19203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37057791     iterations=     9 aa     -1.55971       -0.614170        0.405511    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62577588     iterations=     9 aa      1.41364         1.63383        0.141259E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62577588     iterations=    14 aa    -0.786836         2.29304         1.12705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37057791     iterations=     7 aa      1.38460       -0.701605       -0.925267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10590977     iterations=     8 aa    -0.598246       -0.106018         1.61810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00329812     iterations=    10 aa     0.100728       -0.121824         1.01219    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38692630     iterations=    17 aa     -2.23949        0.202741       -0.761104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62577588     iterations=    13 aa    -0.766917       -0.618694       -0.305672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04013757     iterations=    12 aa      1.43408        -1.29953       -0.581142    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01061063     iterations=     9 aa      1.15982        -1.33852       -0.907190    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.38692630     iterations=    10 aa     -1.91168         1.70390        -1.34642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62577588     iterations=    15 aa      1.30685         1.72205        0.880606E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01061063     iterations=    24 aa      1.69884        0.299986        0.626123    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38692630     iterations=    10 aa     0.199052         1.08751         1.46965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10679937     iterations=     8 aa      2.40575        0.314877        0.425257    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38692630     iterations=    16 aa    -0.846640        -2.06035        0.684871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00329812     iterations=    12 aa      3.04690        -1.00129       -0.213315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10590977     iterations=    18 aa    -0.603203       -0.224255         1.96666    
guidesymopt> BEST orientation guidesym value     -21.38692630     for aa     -2.239493600        0.2027414261       -0.7611042020     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3161868     RMS=    0.7798299696E-02
guidesymcheck> mean and sd:         0.3556712331        0.3332506444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6103510460        1.6103510460       -3.0433978293
guidesymcheck> mean and sd:         0.3472353158        0.3159145855 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.2965951105        2.5739740117       -3.7341080273
      33        1.4432770532        1.7410398870       -2.9855056289
guidesymcheck> suggest replacing atom       33 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3696 E=     -120.4451095578 steps=  112 RMS= 0.70630E-02                               t=      233.0
guidesymcheck> suggest replacing atom       52 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.2999748        -121.2879113    
guidesymcheck> suggest Qu       3697 E=     -121.2999748001 steps=  152 RMS= 0.75176E-02                               t=      233.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3698 E=    -120.587770632838     steps=   81 RMS= 0.67089E-02 Markov E=    -121.316186840745     t=      233.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3699 E=    -121.318959273492     steps=   53 RMS= 0.59017E-02 Markov E=    -121.316186840745     t=      233.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3700 E=    -120.625683229833     steps=   68 RMS= 0.77703E-02 Markov E=    -121.318959273492     t=      233.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3701 E=    -120.603476371190     steps=  144 RMS= 0.72861E-02 Markov E=    -121.318959273492     t=      233.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3702 E=    -120.855639303150     steps=   85 RMS= 0.75168E-02 Markov E=    -121.318959273492     t=      233.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3703 E=    -120.085863370770     steps=   73 RMS= 0.74430E-02 Markov E=    -121.318959273492     t=      233.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3704 E=    -120.584624155802     steps=   82 RMS= 0.70077E-02 Markov E=    -121.318959273492     t=      233.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3705 E=    -120.774387704935     steps=   97 RMS= 0.77996E-02 Markov E=    -121.318959273492     t=      233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3706 E=    -120.513795189871     steps=   59 RMS= 0.71726E-02 Markov E=    -121.318959273492     t=      233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3707 E=    -120.824716988389     steps=   48 RMS= 0.71726E-02 Markov E=    -121.318959273492     t=      233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3708 E=    -120.571256116092     steps=   77 RMS= 0.76239E-02 Markov E=    -121.318959273492     t=      233.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3709 E=    -119.587507081183     steps=   95 RMS= 0.76753E-02 Markov E=    -121.318959273492     t=      233.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3710 E=    -121.328118384168     steps=   57 RMS= 0.69343E-02 Markov E=    -121.318959273492     t=      233.7
guidesymopt> initial guidesym value for identity orientation=    -19.96302376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76065794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27907544     iterations=    15 aa    -0.643071         2.05542        -1.92719    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22311142     iterations=    21 aa     0.865115        0.500671       -0.955087E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07933439     iterations=    12 aa     0.304263         1.64889        -2.39103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04643479     iterations=    13 aa      2.34810        0.630423         2.13495    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22311142     iterations=    23 aa     -2.23711        0.461458       -0.876887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78077954     iterations=     8 aa    -0.630082       -0.135086       -0.324424E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54510450     iterations=    17 aa      2.29874        0.966791         1.12648    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48369043     iterations=     9 aa      1.08368       -0.155226        0.986276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93380219     iterations=     8 aa      2.22550       -0.152738       -0.188839    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22311142     iterations=    10 aa     -1.27020        -1.76394        0.428865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76065794     iterations=     7 aa     -1.16697        0.683922        -2.44854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48369043     iterations=     9 aa     0.907285         1.41093         2.89209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54510450     iterations=    11 aa    -0.990709        0.855455E-01     1.15043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03400868     iterations=    10 aa     0.866726        -1.62396        -1.16083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54510450     iterations=    13 aa     -1.05178       -0.437672         2.01536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48369043     iterations=    15 aa     0.872956       -0.578085        0.186954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12440750     iterations=    11 aa     -1.34487        0.306251       -0.424900    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22311142     iterations=    14 aa     0.682498        0.743102        0.459336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86034116     iterations=    10 aa      1.09449         2.32732        0.545289E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08735977     iterations=    19 aa     0.751730        -2.10220        0.558830    
guidesymopt> BEST orientation guidesym value     -21.22311142     for aa     0.8651146545        0.5006705561       -0.9550869943E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3281184     RMS=    0.6934258246E-02
guidesymcheck> mean and sd:         0.3874771056        0.3708314220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6189418612        1.6189418612       -4.0303241885
guidesymcheck> mean and sd:         0.3992362467        0.4388585384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.6628771294        4.2818189906       -4.0303241885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3711 E=    -120.910459774955     steps=  155 RMS= 0.47566E-02 Markov E=    -121.328118384168     t=      233.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3712 E=    -121.328707699892     steps=   98 RMS= 0.65326E-02 Markov E=    -121.328118384168     t=      233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3713 E=    -121.228913683978     steps=   75 RMS= 0.59347E-02 Markov E=    -121.328707699892     t=      233.9
guidesymopt> initial guidesym value for identity orientation=    -19.94294663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70962350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55710857     iterations=     9 aa      2.25098       -0.780756        0.481034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02627690     iterations=     9 aa    -0.977000        0.587845         2.10971    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70962350     iterations=    15 aa     0.997459E-01    -1.18593         1.65249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55710857     iterations=    12 aa     0.540057        -2.32715       -0.508732    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00556981     iterations=    17 aa    -0.764114        -2.10395        0.724375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55710857     iterations=    27 aa    -0.599147        0.547687        0.156902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97644298     iterations=     9 aa     -1.33245       -0.298791        -2.40892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16064960     iterations=    10 aa      1.93007        0.460606        -1.90457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70962350     iterations=    11 aa     -1.17621         2.24032         1.40571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97644298     iterations=     8 aa     -1.38514         1.74948        0.760338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24015905     iterations=    19 aa     0.188172         1.90653         2.04992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70962350     iterations=    21 aa    -0.178758        -1.10393         1.22104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95328644     iterations=    10 aa     -1.89603         2.32023       -0.351967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24015905     iterations=    16 aa     -1.66554       -0.575619E-01   -0.143975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55710857     iterations=    16 aa      2.14746       -0.988160        0.387943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35988472     iterations=     8 aa     -1.74648        -2.08679         1.51729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12515152     iterations=     7 aa    -0.392351       -0.355125        -1.19707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55710857     iterations=    15 aa      1.58316        -1.71053       -0.435160E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18256504     iterations=    13 aa     -2.71202        -1.68309        0.259634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35988472     iterations=    11 aa    -0.459906         2.18794       -0.797091    
guidesymopt> BEST orientation guidesym value     -21.00556981     for aa    -0.7641142376        -2.103949934        0.7243752683     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2289137     RMS=    0.5934725058E-02
guidesymcheck> mean and sd:         0.4266360222        0.4098843631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.3120422870        2.3120422870       -3.9956545014
guidesymcheck> mean and sd:         0.4324345302        0.4404278373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.7364999426        3.8254165786       -3.7777340908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3714 E=    -119.242538268827     steps=  109 RMS= 0.65500E-02 Markov E=    -121.228913683978     t=      234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3715 E=    -121.228266116434     steps=   65 RMS= 0.79580E-02 Markov E=    -121.228913683978     t=      234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3716 E=    -121.220568385439     steps=  108 RMS= 0.64896E-02 Markov E=    -121.228266116434     t=      234.1
guidesymopt> initial guidesym value for identity orientation=    -19.87786214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63120413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63120413     iterations=    13 aa    -0.818988       -0.564823       -0.504809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88411883     iterations=    13 aa     0.306114        -1.63782        -1.81117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05266275     iterations=    14 aa      1.25882       -0.477932        0.931965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13770802     iterations=    10 aa      1.53002        -1.02338       -0.850304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80220004     iterations=    21 aa      1.29648        -2.53477       -0.488333E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39894477     iterations=    12 aa     -1.83712        -1.92298         1.46823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13770802     iterations=    11 aa     -1.37910       -0.104465        0.121104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05173641     iterations=    20 aa     0.180126       -0.617926E-01     1.97131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17519806     iterations=    18 aa      1.25296       -0.986414        -1.39777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36532798     iterations=    17 aa      1.83113        -1.24407        0.117380    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36532798     iterations=    21 aa    -0.318754        0.919600       -0.987891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92914554     iterations=     6 aa     0.102606        -1.88371         1.93510    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63120413     iterations=     7 aa    -0.286063E-02    -1.05957         1.25839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05173641     iterations=    12 aa      3.01230        0.843264       -0.252261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39894477     iterations=    12 aa     -2.13033        -1.24197         1.26773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36532798     iterations=    10 aa     -1.04339       -0.445297         2.02050    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88782440     iterations=    23 aa     0.995669       -0.855226        -2.32959    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88782440     iterations=    13 aa     0.538207        0.870946        0.773373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63120413     iterations=    11 aa    -0.731460       -0.661715       -0.263483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05173641     iterations=     8 aa     0.127663E-02   -0.162578       -0.487656    
guidesymopt> BEST orientation guidesym value     -20.88782440     for aa     0.9956690502       -0.8552261652        -2.329585543     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2205684     RMS=    0.6489637682E-02
guidesymcheck> mean and sd:         0.4997816826        0.5661566335 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        2.7529832577        2.7529832577       -3.7866515707
      18        3.0550483066        3.0550483066       -3.9390053703
guidesymcheck> suggest replacing atom       18 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3717 E=     -119.5681417793 steps=   55 RMS= 0.72876E-02                               t=      234.2
guidesymcheck> suggest replacing atom       52 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3718 E=     -121.2271897589 steps=   65 RMS= 0.79011E-02                               t=      234.2
guidesymcheck> mean and sd:         0.4412146004        0.4117789742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.2708952650        5.3259435716       -3.9938034289
guidesymcheck> new minimum improves the energy from     -121.2205684     to     -121.2271898    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3719 E=    -121.228517876099     steps=   65 RMS= 0.74727E-02 Markov E=    -121.227189758902     t=      234.2
guidesymopt> initial guidesym value for identity orientation=    -19.92362913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65309720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44425749     iterations=     8 aa     -2.25441        -1.68643         1.14130    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02330063     iterations=    24 aa     -1.07778        -1.92333        0.519869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18805768     iterations=    24 aa      1.23180        -1.54787        -1.26313    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18805768     iterations=     9 aa      1.51630         1.09064        0.870739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33894019     iterations=    12 aa     0.939498       -0.418158        0.478557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97264118     iterations=     7 aa     -1.11587         1.46494       -0.946677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65309720     iterations=     9 aa     -1.08760       -0.144548        -1.13780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10468517     iterations=     9 aa      2.59779        0.870130       -0.530251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33894019     iterations=    17 aa    -0.575575         2.13898       -0.724412    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02330063     iterations=    20 aa     -1.11958        -1.89381        0.494113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41937520     iterations=    21 aa    -0.962749       -0.238432         1.97561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85370152     iterations=     8 aa     0.684757       -0.846501         1.24949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44425749     iterations=    10 aa     0.904979        0.297598         2.08412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40867520     iterations=    14 aa    -0.945045        0.210526        0.896577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13705714     iterations=     8 aa      2.37142         1.93968       -0.228792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05690687     iterations=     8 aa     -1.70436       -0.698383        -1.68962    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02330063     iterations=    14 aa    -0.127319        -2.34872        0.997115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65309720     iterations=     8 aa     0.663177        -1.19357         2.33116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33278868     iterations=    14 aa     0.231468        -1.08536        -1.00930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28453594     iterations=     8 aa     0.993456        -1.44146        -1.75450    
guidesymopt> BEST orientation guidesym value     -21.02330063     for aa    -0.1273193295        -2.348719745        0.9971152200     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2285179     RMS=    0.7472725000E-02
guidesymcheck> mean and sd:         0.4123357862        0.3828009033 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.5698518379        1.5698518379       -2.9233516635
      18        1.8912207044        1.8912207044       -3.9850566367
guidesymcheck> suggest replacing atom       18 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3720 E=     -120.3393359705 steps=   59 RMS= 0.63059E-02                               t=      234.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3721 E=     -120.6372818286 steps=   85 RMS= 0.61523E-02                               t=      234.4
guidesymcheck> mean and sd:         0.4287797599        0.4417140803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.8803133396        4.3326520014       -3.6721513424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3722 E=    -120.516530990815     steps=   85 RMS= 0.72880E-02 Markov E=    -121.228517876099     t=      234.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3723 E=    -121.228608392998     steps=   68 RMS= 0.66785E-02 Markov E=    -121.228517876099     t=      234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3724 E=    -119.066941939956     steps=   88 RMS= 0.65927E-02 Markov E=    -121.228608392998     t=      234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3725 E=    -119.946128873518     steps=   71 RMS= 0.77774E-02 Markov E=    -121.228608392998     t=      234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.5184145        -121.3959983    
 Qu       3726 E=    -121.518414526643     steps=   92 RMS= 0.57967E-02 Markov E=    -121.228608392998     t=      234.6
guidesymopt> initial guidesym value for identity orientation=    -19.81953385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62580013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11421931     iterations=     5 aa     0.118149       -0.123183         1.08397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01720375     iterations=    12 aa      1.09766         1.96298        -1.23595    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95006464     iterations=    12 aa     0.188290         1.07064         1.41398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07396407     iterations=     8 aa    -0.485647        -2.73610       -0.686953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05932422     iterations=     7 aa    -0.686360        -1.53825         1.83684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62680381     iterations=    14 aa     -1.62981         2.07142         1.43290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08296203     iterations=     8 aa    -0.956164         1.18889        -1.12137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88625726     iterations=    17 aa     0.923189         2.86184       -0.912034    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95006464     iterations=    24 aa     0.509187        -2.42082         1.22077    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95006464     iterations=    10 aa      1.07958       -0.368790        -1.72167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28564073     iterations=     9 aa     -1.19936         1.50827        -1.50066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21915536     iterations=     8 aa     0.700101         1.16973       -0.673699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19053461     iterations=    12 aa      2.38286        0.313310E-01    -2.19176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62580013     iterations=    11 aa      1.44724        -2.55810        -1.64768    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46159846     iterations=     9 aa      2.20370         1.63238         1.33629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46159846     iterations=    11 aa      2.36336         1.09539         1.21641    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95006464     iterations=    21 aa      1.05345       -0.187751E-01    -1.16482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19053461     iterations=    12 aa      1.47468         1.16893        -1.44543    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95006464     iterations=    15 aa      1.06283       -0.754591E-01    -1.26055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33987888     iterations=    10 aa     -1.12035        -1.31726         2.79776    
guidesymopt> BEST orientation guidesym value     -20.95006464     for aa     0.5091871439        -2.420815315         1.220773797     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5184145     RMS=    0.5796697494E-02
guidesymcheck> mean and sd:         0.4192880781        0.3929547769 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.7711344485        1.7711344485       -3.6890115547
      18        1.8186252285        1.8186252285       -3.8761776522
guidesymcheck> suggest replacing atom       18 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3727 E=     -120.8922227333 steps=  104 RMS= 0.78032E-02                               t=      234.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3728 E=     -120.9738695780 steps=  125 RMS= 0.66638E-02                               t=      234.8
guidesymcheck> mean and sd:         0.4321265098        0.4730648682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        3.1581539215        4.9292883700       -2.8734718554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3729 E=    -120.902386862391     steps=   91 RMS= 0.48523E-02 Markov E=    -121.518414526643     t=      234.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -121.4706940        -121.3959983    
 Qu       3730 E=    -121.470693956683     steps=  134 RMS= 0.73201E-02 Markov E=    -121.518414526643     t=      234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3731 E=    -119.482563464763     steps=  128 RMS= 0.65692E-02 Markov E=    -121.518414526643     t=      234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3732 E=    -121.188850443644     steps=  144 RMS= 0.75174E-02 Markov E=    -121.518414526643     t=      235.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3733 E=    -120.655786849423     steps=  184 RMS= 0.67489E-02 Markov E=    -121.518414526643     t=      235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3734 E=    -121.516328408608     steps=   61 RMS= 0.61812E-02 Markov E=    -121.518414526643     t=      235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.5786337        -121.5184145    
 Qu       3735 E=    -121.578633692339     steps=   89 RMS= 0.68403E-02 Markov E=    -121.516328408608     t=      235.2
guidesymopt> initial guidesym value for identity orientation=    -19.74261232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57420587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05764463     iterations=     7 aa    -0.759423        0.296924        -2.96755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03624089     iterations=     7 aa      1.74480       -0.750892E-02    0.311489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05764463     iterations=    12 aa     -1.20819         2.45550        0.571108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13899520     iterations=    14 aa      2.10498        -1.48343        0.848458E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13899520     iterations=    17 aa      1.40560        -2.17073       -0.201124    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57420587     iterations=    10 aa     -1.11238       -0.543912E-02    -1.42510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03624089     iterations=    12 aa     0.171143         1.90834        -2.24075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49301357     iterations=    16 aa     -1.53512        -2.15019        -1.27282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71194707     iterations=     6 aa      1.79171        -2.02554        0.584519    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86151657     iterations=    25 aa     -2.24607        0.673802       -0.995685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97527267     iterations=     9 aa     0.184812       -0.785318E-01     1.87819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12248547     iterations=    13 aa     0.442363         1.27796       -0.325546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13899520     iterations=     7 aa    -0.603999        -2.71228       -0.709750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25899312     iterations=     8 aa     0.326930        -1.10986       -0.943747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84000387     iterations=    10 aa     0.603638         1.25993        -1.46037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04038679     iterations=     9 aa      1.14834         1.57117         1.31126    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86151657     iterations=    14 aa      1.19617        -2.36395         1.41348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57420587     iterations=    13 aa     -2.82027         1.26767         1.59995    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86151657     iterations=     8 aa      1.07800       -0.388961        -1.74236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36280919     iterations=     9 aa     0.973300        0.480918       -0.911567    
guidesymopt> BEST orientation guidesym value     -20.86151657     for aa     -2.246069387        0.6738019760       -0.9956848734     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5786337     RMS=    0.6840323874E-02
guidesymcheck> mean and sd:         0.4437258631        0.3971146948 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.7333802183        1.7333802183       -3.8677888139
      56        1.7433475659        1.7433475659       -3.7208791375
guidesymcheck> suggest replacing atom       56 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3736 E=     -120.9154783852 steps=   83 RMS= 0.64322E-02                               t=      235.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3737 E=     -120.6284236970 steps=   98 RMS= 0.68687E-02                               t=      235.3
guidesymcheck> mean and sd:         0.4406369118        0.4702931106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        3.1592355297        4.9025830956       -3.6530668273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3738 E=    -119.912375093841     steps=  111 RMS= 0.76678E-02 Markov E=    -121.578633692339     t=      235.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3739 E=    -120.417166816993     steps=  156 RMS= 0.59134E-02 Markov E=    -121.578633692339     t=      235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3740 E=    -120.580434225520     steps=   61 RMS= 0.77698E-02 Markov E=    -121.578633692339     t=      235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3741 E=    -121.581613159829     steps=   64 RMS= 0.78529E-02 Markov E=    -121.578633692339     t=      235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3742 E=    -120.505929821586     steps=   67 RMS= 0.74100E-02 Markov E=    -121.581613159829     t=      235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3743 E=    -120.580568410186     steps=  117 RMS= 0.63044E-02 Markov E=    -121.581613159829     t=      235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -121.5238764        -121.5184145    
 Qu       3744 E=    -121.523876370095     steps=  132 RMS= 0.78314E-02 Markov E=    -121.581613159829     t=      235.8
guidesymopt> initial guidesym value for identity orientation=    -19.70176595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39797844    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58653699     iterations=    21 aa    -0.821848         2.28178         1.25141    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43135073     iterations=    18 aa    -0.878536        -1.10820        -2.36369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34619336     iterations=     9 aa     0.848646        -1.26859        0.735018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61378520     iterations=     7 aa    -0.412441         1.82746         1.69046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78097572     iterations=    10 aa     0.609988         2.69314       -0.678463    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80196263     iterations=    10 aa     0.657998        0.542522       -0.945244E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61336375     iterations=    13 aa      2.45063         1.00838        0.989838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10339172     iterations=     7 aa    -0.937087        -1.17596         1.43483    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80196263     iterations=    20 aa     0.554969        0.649826        0.232981    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80196263     iterations=    19 aa     0.965627       -0.207866        -1.77181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34619336     iterations=    11 aa     0.947760        -1.21603        0.849994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58653699     iterations=    14 aa      2.28547       -0.333686        -1.04123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43135073     iterations=    23 aa     -1.55974         1.39388        0.201117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61336375     iterations=    18 aa    -0.627119        0.462972        0.229907    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80196263     iterations=    14 aa     0.164747        0.897064         1.21450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34619336     iterations=    17 aa     -1.80109        0.701541         1.54835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13211908     iterations=     9 aa     -1.04751         2.74848        0.140026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10339172     iterations=    16 aa     -1.18071       -0.762371        0.906683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10339172     iterations=     6 aa    -0.244921        -1.79430         2.23788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43135073     iterations=    10 aa      1.76760         1.89914        -1.49731    
guidesymopt> BEST orientation guidesym value     -20.80196263     for aa     0.1647473807        0.8970642990         1.214501489     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5238764     RMS=    0.7831367879E-02
guidesymcheck> mean and sd:         0.4110954754        0.2953049712 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.3355351747        1.3355351747       -3.2388452578
      18        1.3390864742        1.3390864742       -3.1241486983
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3745 E=     -120.7032113537 steps=   55 RMS= 0.59835E-02                               t=      235.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3746 E=     -120.7850491366 steps=   72 RMS= 0.69558E-02                               t=      235.9
guidesymcheck> mean and sd:         0.4207732136        0.3105347177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5245625996        2.4161111621       -3.7520169336
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3747 E=    -120.366996814783     steps=   63 RMS= 0.70622E-02 Markov E=    -121.523876370095     t=      235.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3748 E=    -120.077209711263     steps=  136 RMS= 0.62175E-02 Markov E=    -121.523876370095     t=      236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3749 E=    -121.144966265191     steps=   90 RMS= 0.55003E-02 Markov E=    -121.523876370095     t=      236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -121.5733463        -121.5238764    
 Qu       3750 E=    -121.573346294102     steps=  102 RMS= 0.78969E-02 Markov E=    -121.523876370095     t=      236.1
guidesymopt> initial guidesym value for identity orientation=    -19.63596745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69790757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07971843     iterations=     7 aa    -0.484046E-02   -0.209277        0.344234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67645175     iterations=    15 aa    -0.177729        0.778650        -1.13496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67645175     iterations=    13 aa    -0.150002        0.790540        -1.20465    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11618007     iterations=    11 aa      2.87655       -0.340579       -0.786544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67645175     iterations=     6 aa    -0.425679        0.629736       -0.432934    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69790757     iterations=    11 aa     0.961555       -0.201661        -1.78675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58933054     iterations=    12 aa    -0.701493       -0.756190        0.589355E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99687385     iterations=     9 aa     -1.11716         1.98269        0.691091    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69790757     iterations=    12 aa     -2.37901         1.06621        -1.08207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58933054     iterations=     9 aa    -0.946709         2.25587         1.28085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28555113     iterations=    19 aa     -1.49687       -0.955271        -1.76614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58933054     iterations=    13 aa      2.21216        -1.19955        -1.36943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99687385     iterations=     6 aa     0.479015       -0.892112         1.11452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34096545     iterations=    12 aa      1.21409       -0.274254         1.42213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34096545     iterations=     7 aa     0.357218        -1.07695       -0.397225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76233441     iterations=     6 aa     0.344716E-01    -2.90914       -0.264157    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69790757     iterations=    25 aa     0.230087        0.858583         1.04353    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69790757     iterations=    13 aa     0.294193        0.826291        0.893832    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69790757     iterations=    10 aa    -0.498160        -2.32410        0.610635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67645175     iterations=    22 aa      2.44896         1.08636        0.974994    
guidesymopt> BEST orientation guidesym value     -20.69790757     for aa     0.2300869545        0.8585832132         1.043528936     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5733463     RMS=    0.7896948085E-02
guidesymcheck> mean and sd:         0.4132912360        0.2900753686 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4080489308        1.4080489308       -3.3239639779
guidesymcheck> mean and sd:         0.4303158075        0.3327996337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7368485256        2.6009669709       -3.7470975849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3751 E=    -120.071528631774     steps=   95 RMS= 0.77166E-02 Markov E=    -121.573346294102     t=      236.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3752 E=    -119.554745225419     steps=  131 RMS= 0.65674E-02 Markov E=    -121.573346294102     t=      236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.5616951        -121.5238764    
 Qu       3753 E=    -121.561695093490     steps=   82 RMS= 0.72764E-02 Markov E=    -121.573346294102     t=      236.3
guidesymopt> initial guidesym value for identity orientation=    -19.89022125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91788761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05133479     iterations=     7 aa      1.32340        0.849593        -1.48213    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76758511     iterations=    18 aa     -1.42933        -1.76804        0.136386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04397088     iterations=    15 aa     -1.55979        0.883532       -0.975501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46314608     iterations=    12 aa    -0.753478        0.236499        0.882512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04397088     iterations=    11 aa     0.224571         1.84143         2.02029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19997876     iterations=    15 aa     -1.22576         2.60580        0.697931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25226641     iterations=    21 aa     0.599495         2.08775        -1.00725    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76758511     iterations=    17 aa     0.939284       -0.872510        -2.74762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27591127     iterations=    12 aa      1.66975       -0.577840         1.73271    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76758511     iterations=    16 aa     -2.34860         1.12821        -1.13518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19997876     iterations=    12 aa     0.327244       -0.587558         2.48220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31103177     iterations=    11 aa     0.467240         2.45387       -0.922029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31103177     iterations=     7 aa     0.983108        0.592774         2.47728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17751963     iterations=    10 aa     0.294869       -0.196252         2.89375    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76758511     iterations=    18 aa     0.993342       -0.207642        -1.79473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19997876     iterations=    13 aa    -0.301067       -0.410269        0.263995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56389528     iterations=    13 aa    -0.596972       -0.856965        0.363857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25226641     iterations=    11 aa     -2.10967        0.486759        0.987439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56389528     iterations=    15 aa     0.871429        -1.17237         2.53811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31103177     iterations=    15 aa     0.957074        0.773072         2.71333    
guidesymopt> BEST orientation guidesym value     -20.76758511     for aa     0.9392837572       -0.8725100245        -2.747621261     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5616951     RMS=    0.7276422618E-02
guidesymcheck> mean and sd:         0.4321557093        0.3356501804 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.4540781451        1.4540781451       -4.0004908836
      60        1.5466038036        1.5466038036       -3.3535791244
guidesymcheck> suggest replacing atom       60 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3754 E=     -120.0643385678 steps=   78 RMS= 0.75975E-02                               t=      236.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3755 E=     -120.6492873680 steps=   82 RMS= 0.74596E-02                               t=      236.4
guidesymcheck> mean and sd:         0.4124559402        0.2989422144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3443091871        1.4504622646       -3.7029439778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3756 E=    -118.811323793174     steps=  169 RMS= 0.69460E-02 Markov E=    -121.561695093490     t=      236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3757 E=    -121.000291905607     steps=   67 RMS= 0.62515E-02 Markov E=    -121.561695093490     t=      236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3758 E=    -121.562175100420     steps=   65 RMS= 0.53909E-02 Markov E=    -121.561695093490     t=      236.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3759 E=    -118.253104606949     steps=  113 RMS= 0.70259E-02 Markov E=    -121.562175100420     t=      236.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3760 E=    -120.600936993155     steps=   74 RMS= 0.73299E-02 Markov E=    -121.562175100420     t=      236.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3761 E=    -120.971226437584     steps=  106 RMS= 0.64607E-02 Markov E=    -121.562175100420     t=      236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.5997872        -121.5816132    
 Qu       3762 E=    -121.599787226555     steps=   65 RMS= 0.47541E-02 Markov E=    -121.562175100420     t=      236.8
guidesymopt> initial guidesym value for identity orientation=    -19.88517567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13814700    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14131182     iterations=     8 aa    -0.278145        -1.46598       -0.530615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15967927     iterations=     7 aa    -0.951405        -2.49180        -1.01910    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36828477     iterations=    10 aa     0.873468       -0.159163        0.873666    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57820850     iterations=    20 aa     -2.05490       -0.966663       -0.234540    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15967927     iterations=    16 aa      1.19733         2.95134         1.22681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28527696     iterations=     9 aa      1.10656         1.81963        0.256992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14131182     iterations=    11 aa     -1.46252         1.08049         1.17294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00619229     iterations=    15 aa     0.420681       -0.465049        -2.75085    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28527696     iterations=    10 aa    -0.881915       -0.538542       -0.472480    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57820850     iterations=    14 aa    -0.396211         1.07665         2.31802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90244934     iterations=    11 aa      1.51280       -0.904231       -0.844844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01248201     iterations=     8 aa    -0.162753E-01    0.627970         1.61078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90808654     iterations=     9 aa      1.48978        0.682523        0.466482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17289529     iterations=     8 aa     0.306251         1.03129        0.416838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28527696     iterations=    19 aa    -0.662179       -0.780016        0.108006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15967927     iterations=     6 aa    -0.820555       -0.856483         2.87819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69898585     iterations=     6 aa     -1.47975       -0.956483         1.83082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28527696     iterations=    15 aa    -0.269832         2.28589        0.995918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04675541     iterations=    17 aa    -0.677773        -2.27539        -1.12305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71478454     iterations=     8 aa     -1.31236        -1.47681         1.82200    
guidesymopt> BEST orientation guidesym value     -20.57820850     for aa    -0.3962111294         1.076654472         2.318021516     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5997872     RMS=    0.4754065904E-02
guidesymcheck> mean and sd:         0.4514707641        0.3547107510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4284144816        0.3333715301 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4955222305        2.8076724475       -3.4865565721
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -121.4806198        -121.4706940    
 Qu       3763 E=    -121.480619816545     steps=   77 RMS= 0.57814E-02 Markov E=    -121.599787226555     t=      236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3764 E=    -120.518397997371     steps=   76 RMS= 0.65823E-02 Markov E=    -121.599787226555     t=      236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.5555862        -121.5238764    
 Qu       3765 E=    -121.555586224889     steps=   67 RMS= 0.78174E-02 Markov E=    -121.599787226555     t=      236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3766 E=    -121.598523170024     steps=   61 RMS= 0.72945E-02 Markov E=    -121.599787226555     t=      237.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -121.5019142        -121.4806198    
 Qu       3767 E=    -121.501914195970     steps=   64 RMS= 0.73567E-02 Markov E=    -121.598523170024     t=      237.0
guidesymopt> initial guidesym value for identity orientation=    -19.88778838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78695767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32711914     iterations=    11 aa    -0.183915        -1.16795        -1.73271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64021735     iterations=     7 aa     0.342588        0.505092         2.40699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04138679     iterations=    11 aa     0.582762         1.27667       -0.695359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13320744     iterations=     9 aa     -2.22380         2.10356        0.174362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75477618     iterations=     7 aa     0.535538E-01     2.00027        -1.78763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93378414     iterations=    12 aa     -1.10437        -1.23967         1.65601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92093504     iterations=    13 aa      1.12975        -1.43135        -1.31204    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78695767     iterations=    24 aa     0.835764        -2.38711         1.10696    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82691417     iterations=    11 aa     -2.32576       -0.273573       -0.542580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79893502     iterations=    11 aa     -1.24716         1.86160        0.671562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83097114     iterations=    12 aa     -1.67958        -1.70562        -1.76221    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82691417     iterations=    16 aa    -0.107835         1.01874         1.91206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32711914     iterations=    16 aa      1.16839        0.499628         2.08809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22653793     iterations=     8 aa     -2.00199        0.398406         1.73764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75477618     iterations=     8 aa    -0.770979         1.57648        -1.13515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03166158     iterations=    25 aa    -0.574662E-01     1.10761        -1.09797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20621820     iterations=    10 aa    -0.907407       -0.352135         2.11774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36303949     iterations=    13 aa    -0.101253E-01    -1.01292        -1.70930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78695767     iterations=    20 aa    -0.601244        -2.21830        0.555815    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82691417     iterations=    14 aa     -2.19008       -0.715533       -0.342857    
guidesymopt> BEST orientation guidesym value     -20.82691417     for aa     -2.325758317       -0.2735733282       -0.5425804978     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5019142     RMS=    0.7356693767E-02
guidesymcheck> mean and sd:         0.4002151834        0.3186613509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5025719540        1.5025719540       -3.2599926301
guidesymcheck> mean and sd:         0.4311005449        0.3563879384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3768 E=    -120.334795900873     steps=  104 RMS= 0.72193E-02 Markov E=    -121.501914195970     t=      237.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.6321930        -121.5997872    
 Qu       3769 E=    -121.632192971375     steps=  121 RMS= 0.63749E-02 Markov E=    -121.501914195970     t=      237.2
guidesymopt> initial guidesym value for identity orientation=    -19.78913484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17855447    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19566693     iterations=    13 aa      2.52652        0.460057        0.840710    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85516911     iterations=    12 aa     -1.37345        -1.84527        0.190883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17855447     iterations=    11 aa    -0.149354       -0.108210        -1.05453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42393958     iterations=    18 aa    -0.866475       -0.583063       -0.336171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08125401     iterations=     9 aa     -1.32034       -0.846543        0.772746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17855447     iterations=    11 aa     0.841833E-01   -0.180473         1.69828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93552527     iterations=     9 aa     0.761998        -1.64081        0.843746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19566693     iterations=    20 aa    -0.823000       -0.817898         2.87875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85540798     iterations=     7 aa     -1.71721       -0.636057        0.274038    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17855447     iterations=    11 aa    -0.943317E-01   -0.149325       -0.295835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19566693     iterations=    11 aa     0.137586        0.880188        -1.80816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10511562     iterations=    11 aa    -0.992575E-01     1.12765        -1.21223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48760603     iterations=    10 aa     -1.84768         1.30872        0.458556E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42393958     iterations=    10 aa     -1.06222       -0.242201        -1.00115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42393958     iterations=    15 aa      2.06903        0.613106       -0.580019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48760603     iterations=    15 aa     0.840332       -0.298935        0.593458    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85516911     iterations=    16 aa    -0.553697        -2.30355        0.594357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.47742758     iterations=     8 aa     -1.54312        -1.73995         1.34303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15228973     iterations=    11 aa     -1.95939        0.798857        0.761519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08125401     iterations=    12 aa      1.62388       -0.148792       -0.269839    
guidesymopt> BEST orientation guidesym value     -20.85516911     for aa    -0.5536973611        -2.303546688        0.5943571011     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6321930     RMS=    0.6374940661E-02
guidesymcheck> mean and sd:         0.4111561243        0.3700244338 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6205681258        1.6205681258       -3.7526469605
      60        1.6969448618        1.6969448618       -3.2624638031
guidesymcheck> suggest replacing atom       60 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3770 E=     -121.6316214065 steps=   57 RMS= 0.74888E-02                               t=      237.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3771 E=     -120.1896916551 steps=   82 RMS= 0.72985E-02                               t=      237.3
guidesymcheck> mean and sd:         0.4103453258        0.4015831112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.1399848068        3.8369296687       -3.2569837514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3772 E=    -120.190948840482     steps=   63 RMS= 0.60520E-02 Markov E=    -121.632192971375     t=      237.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3773 E=    -120.938729310646     steps=   75 RMS= 0.74277E-02 Markov E=    -121.632192971375     t=      237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3774 E=    -121.197817219915     steps=  110 RMS= 0.59069E-02 Markov E=    -121.632192971375     t=      237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3775 E=    -121.503821781098     steps=   56 RMS= 0.71648E-02 Markov E=    -121.632192971375     t=      237.5
guidesymopt> initial guidesym value for identity orientation=    -19.98643728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19272539    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32217268     iterations=    18 aa      2.12042       -0.430151        0.752637    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32217268     iterations=    12 aa     0.653225E-01    -2.19023       -0.849710    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44820157     iterations=    16 aa    -0.859072       -0.539743       -0.518970    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88661513     iterations=    11 aa     0.966369       -0.497780        -2.23124    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88661513     iterations=    13 aa     -1.19497         2.90676        -1.34840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33024151     iterations=    15 aa     0.436808        -1.42553        0.324657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44163781     iterations=    23 aa     -1.35237        -2.43944        -1.05837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64908575     iterations=    16 aa     0.581327       -0.668948       -0.375501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32217268     iterations=    17 aa     0.802535         1.18068        -2.34549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44163781     iterations=    13 aa    -0.826701       -0.916078E-01     1.58799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64908575     iterations=    13 aa     -1.83430         1.32222        0.317631E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03228576     iterations=     8 aa    -0.589075        0.397519        -2.90746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44820157     iterations=     8 aa     0.337655        -1.13177         1.83332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04408064     iterations=    15 aa     -2.17990       -0.275835        -1.80966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44163781     iterations=    20 aa    -0.834475       -0.146073         1.70601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64908575     iterations=    12 aa     0.966168        0.146359         1.49464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44820157     iterations=    15 aa      1.75466        -2.36182        -1.57704    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88661513     iterations=    15 aa     -2.17208       -0.809094       -0.386270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73522871     iterations=     9 aa     0.930897        0.442685        0.747997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04408064     iterations=     9 aa     -2.06775       -0.479574        -1.69746    
guidesymopt> BEST orientation guidesym value     -20.88661513     for aa     -2.172076729       -0.8090937663       -0.3862701230     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5038218     RMS=    0.7164792860E-02
guidesymcheck> mean and sd:         0.3985409841        0.3547369174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7313830951        1.7313830951       -3.1678307823
guidesymcheck> mean and sd:         0.4126048999        0.4207507307 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.3266134027        4.0579964977       -3.1678307823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3776 E=    -121.505310492345     steps=   95 RMS= 0.76159E-02 Markov E=    -121.503821781098     t=      237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3777 E=    -120.712315037839     steps=   59 RMS= 0.64392E-02 Markov E=    -121.505310492345     t=      237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.5856330        -121.5816132    
 Qu       3778 E=    -121.585633015983     steps=   59 RMS= 0.73944E-02 Markov E=    -121.505310492345     t=      237.6
guidesymopt> initial guidesym value for identity orientation=    -19.99381954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11939115    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52811875     iterations=    15 aa      1.77992         2.24912        -1.32338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38253379     iterations=    16 aa    -0.817631       -0.668487       -0.132897    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52811875     iterations=    35 aa     -2.36788        0.196575E-01    0.653175    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52811875     iterations=    14 aa     0.364385         2.50823        -1.02386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29059080     iterations=    11 aa      2.28582       -0.850042        0.335010    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52811875     iterations=    18 aa     0.942573        0.515751         2.12474    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52811875     iterations=     7 aa     0.400858       -0.799012       -0.854476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23097221     iterations=     9 aa    -0.592902         1.90487        -2.03267    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77420395     iterations=     7 aa     0.923715E-01    0.927961         1.42149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37810255     iterations=    13 aa      1.22494        -1.69913       -0.127607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04344579     iterations=    11 aa     0.398848       -0.442758         2.90521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23097221     iterations=    11 aa     0.617117         1.82730         1.69007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52811875     iterations=    22 aa     -2.38359       -0.588158        0.881040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38253379     iterations=    28 aa      2.16636        0.258896       -0.759087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02817762     iterations=     9 aa     -1.25498         1.09275         1.69580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00719842     iterations=     7 aa     -2.57355         1.88685       -0.284737E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23097221     iterations=     8 aa     -1.52641       -0.120868       -0.295167E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70340047     iterations=     5 aa     -2.31820         1.32966       -0.181070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11939115     iterations=     8 aa    -0.175081        0.745707E-02    -2.70778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02817762     iterations=     5 aa     -1.92795       -0.572930        -1.51536    
guidesymopt> BEST orientation guidesym value     -20.77420395     for aa     0.9237152517E-01    0.9279609282         1.421489669     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5856330     RMS=    0.7394436304E-02
guidesymcheck> mean and sd:         0.4281123432        0.4013745385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9882159625        1.9882159625       -2.8451806779
guidesymcheck> mean and sd:         0.3932853615        0.3154418522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5221781534        3.5103941158       -2.8451806779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3779 E=    -119.281595628584     steps=  134 RMS= 0.69301E-02 Markov E=    -121.585633015983     t=      237.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3780 E=    -120.737443226696     steps=  163 RMS= 0.63977E-02 Markov E=    -121.585633015983     t=      237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3781 E=    -120.594251307893     steps=   62 RMS= 0.79101E-02 Markov E=    -121.585633015983     t=      237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3782 E=    -121.057337172424     steps=  107 RMS= 0.60651E-02 Markov E=    -121.585633015983     t=      237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3783 E=    -119.601664914541     steps=  116 RMS= 0.74448E-02 Markov E=    -121.585633015983     t=      238.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3784 E=    -121.481383500480     steps=  163 RMS= 0.57241E-02 Markov E=    -121.585633015983     t=      238.1
guidesymopt> initial guidesym value for identity orientation=    -20.15944042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16880556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95220183     iterations=     8 aa     0.829625        0.721493        -2.12589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65078875     iterations=    10 aa     0.894673        0.628898E-01     1.36239    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68414678     iterations=     9 aa     0.207208        0.883573         1.09019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13631405     iterations=     7 aa     -1.40071        0.919986        -1.09394    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68414678     iterations=    19 aa     -1.72732        -1.49198       -0.469935E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24661994     iterations=    13 aa    -0.781018       -0.755913         2.73560    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68414678     iterations=    12 aa     0.207413        -2.45394        0.882642    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68414678     iterations=    20 aa     0.496324E-01    0.942131         1.41921    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68414678     iterations=    14 aa    -0.943231        -2.11538        0.407546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30636140     iterations=     9 aa      1.89693         1.58261         1.31308    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68414678     iterations=    16 aa    -0.645929        0.996300         2.54762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92091232     iterations=     8 aa      1.19562        -2.66775       -0.744709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65078875     iterations=    17 aa     -1.61201         1.67198       -0.149760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83348271     iterations=     8 aa     -1.20715         1.01937       -0.329814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96830351     iterations=     9 aa    -0.587539        0.716540E-01    -2.08348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14183736     iterations=     9 aa     -2.16992       -0.821632        -1.63864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24661994     iterations=    17 aa    -0.630196        0.414101        0.216974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13768236     iterations=    13 aa     -1.76433       -0.991864        -1.30175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35585759     iterations=    18 aa     0.396507        -1.24091         2.02852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65078875     iterations=    14 aa     -1.80649         1.45230       -0.218814E-01
guidesymopt> BEST orientation guidesym value     -20.68414678     for aa     0.2074130784        -2.453944394        0.8826415913     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4813835     RMS=    0.5724095783E-02
guidesymcheck> mean and sd:         0.4653481015        0.3595307229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.0935171667        2.0935171667       -2.5471859614
guidesymcheck> mean and sd:         0.4712577266        0.3905636063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9823719541        4.0758891208       -2.5471859614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3785 E=    -120.693737213172     steps=   62 RMS= 0.77034E-02 Markov E=    -121.481383500480     t=      238.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3786 E=    -120.111962433164     steps=   74 RMS= 0.79655E-02 Markov E=    -121.481383500480     t=      238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3787 E=    -120.315433140859     steps=  105 RMS= 0.42142E-02 Markov E=    -121.481383500480     t=      238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3788 E=    -121.122316484994     steps=   93 RMS= 0.76030E-02 Markov E=    -121.481383500480     t=      238.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3789 E=    -119.093351307330     steps=  117 RMS= 0.78750E-02 Markov E=    -121.481383500480     t=      238.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3790 E=    -120.562848729776     steps=  136 RMS= 0.67157E-02 Markov E=    -121.481383500480     t=      238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3791 E=    -120.540401204148     steps=   92 RMS= 0.79988E-02 Markov E=    -121.481383500480     t=      238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3792 E=    -120.262949322154     steps=   64 RMS= 0.68449E-02 Markov E=    -121.481383500480     t=      238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3793 E=    -118.709675439679     steps=   95 RMS= 0.74087E-02 Markov E=    -121.481383500480     t=      238.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3794 E=    -120.077301560247     steps=  112 RMS= 0.74283E-02 Markov E=    -121.481383500480     t=      238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3795 E=    -121.036174049744     steps=  105 RMS= 0.77065E-02 Markov E=    -121.481383500480     t=      238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3796 E=    -119.859343866240     steps=  102 RMS= 0.65908E-02 Markov E=    -121.481383500480     t=      238.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3797 E=    -120.197880865332     steps=   82 RMS= 0.79765E-02 Markov E=    -121.481383500480     t=      238.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3798 E=    -120.344006301756     steps=   64 RMS= 0.56708E-02 Markov E=    -121.481383500480     t=      238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3799 E=    -120.560764871614     steps=   82 RMS= 0.59229E-02 Markov E=    -121.481383500480     t=      238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3800 E=    -119.632470867892     steps=  128 RMS= 0.70206E-02 Markov E=    -121.481383500480     t=      239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3801 E=    -120.221883178261     steps=  142 RMS= 0.40243E-02 Markov E=    -121.481383500480     t=      239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.5093302        -121.5053105    
 Qu       3802 E=    -121.509330248705     steps=   58 RMS= 0.55485E-02 Markov E=    -121.481383500480     t=      239.1
guidesymopt> initial guidesym value for identity orientation=    -20.21994003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22824404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30094679     iterations=    19 aa    -0.780948         1.17857         1.13619    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88870400     iterations=    16 aa      1.18799        -2.33659         1.16827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46039736     iterations=    16 aa      1.31674       -0.975328         1.31724    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88870400     iterations=     9 aa    -0.207395         1.00590         1.81386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11554762     iterations=     6 aa      2.63519       -0.898959E-01   -0.118996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46039736     iterations=    12 aa     0.102911         1.65827       -0.249786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60601827     iterations=     9 aa     0.479773        -2.16504        0.915426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72843407     iterations=    11 aa     0.730035         2.53800        -1.06667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31118264     iterations=    12 aa     0.663910       -0.190811         1.59040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46039736     iterations=     8 aa    -0.967278        -1.28481        -1.19033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96741306     iterations=    10 aa     -1.23013        0.602067        -1.19761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18458708     iterations=    14 aa    -0.266267       -0.376409       -0.117544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18458708     iterations=    10 aa      2.43803         1.22636       -0.333999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38364946     iterations=     9 aa    -0.905635        0.375259        -2.11075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05300086     iterations=     6 aa    -0.348644        -2.21466         1.59317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56274858     iterations=    13 aa      1.51164         1.28370       -0.181247    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88870400     iterations=    13 aa     -2.28907         1.39434        -1.22720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65027115     iterations=    13 aa    -0.424926        0.994157       -0.601891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56274858     iterations=     7 aa     0.520813        -1.30642         1.91340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60601827     iterations=    10 aa     -2.38779        0.836120        -1.45592    
guidesymopt> BEST orientation guidesym value     -20.88870400     for aa      1.187993924        -2.336585463         1.168274711     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5093302     RMS=    0.5548496380E-02
guidesymcheck> mean and sd:         0.4434108127        0.3614968309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9004603835        1.9004603835       -2.7232582306
guidesymcheck> mean and sd:         0.4449657294        0.3614909623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6736893788        3.5741497623       -2.7232582306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3803 E=    -121.282933664683     steps=   92 RMS= 0.62281E-02 Markov E=    -121.509330248705     t=      239.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3804 E=    -120.975141738164     steps=   63 RMS= 0.65094E-02 Markov E=    -121.509330248705     t=      239.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3805 E=    -120.367056562563     steps=   96 RMS= 0.76990E-02 Markov E=    -121.509330248705     t=      239.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3806 E=    -119.952389968869     steps=  114 RMS= 0.78603E-02 Markov E=    -121.509330248705     t=      239.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3807 E=    -120.207996101210     steps=   92 RMS= 0.62491E-02 Markov E=    -121.509330248705     t=      239.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3808 E=    -121.491437875373     steps=   72 RMS= 0.48485E-02 Markov E=    -121.509330248705     t=      239.4
guidesymopt> initial guidesym value for identity orientation=    -20.25752577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53177058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51930372     iterations=    11 aa     0.440990         2.13582        0.751550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21424571     iterations=     7 aa     0.282229       -0.481035         2.11093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05146534     iterations=    18 aa     0.104513        -2.39254        0.830303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23105624     iterations=    11 aa    -0.166842        0.111610       -0.981431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28289276     iterations=     6 aa      1.58037        0.480263        -1.89739    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46342387     iterations=    10 aa     0.978154        -1.19408        0.910696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53761149     iterations=    10 aa     0.682661         2.26020       -0.937030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61874707     iterations=    30 aa     0.758363        -1.95738       -0.452037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81180075     iterations=    11 aa     -2.23641        0.680136        0.354637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28289276     iterations=     9 aa     -1.55367        0.706813         2.02754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51930372     iterations=    18 aa     -1.17191        0.132584        -1.51721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27788989     iterations=    10 aa     0.158452E-01    0.504555E-01    -2.08911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51930372     iterations=    16 aa      2.24920       -0.460774        -1.07576    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05146534     iterations=    18 aa     0.732630        0.521732       -0.349889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27788989     iterations=     8 aa     0.257031E-01     3.17321        0.472805E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53501100     iterations=    15 aa      1.75546        0.999022       -0.442597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46342387     iterations=    17 aa     0.525032        -1.39162        0.389619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85046909     iterations=     9 aa     -1.53151       -0.509471E-01    -2.19999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06274730     iterations=    14 aa     0.778330        0.764672        -1.96849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30803997     iterations=     9 aa     -1.52461         1.99783        0.146790    
guidesymopt> BEST orientation guidesym value     -21.05146534     for aa     0.7326299256        0.5217324622       -0.3498889978     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4914379     RMS=    0.4848474785E-02
guidesymcheck> mean and sd:         0.4346445178        0.3391358605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6548764389        1.6548764389       -2.7030544019
guidesymcheck> mean and sd:         0.4313284426        0.3565676072 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0211127446        3.6759891835       -2.7030544019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3809 E=    -120.389549008044     steps=   81 RMS= 0.55906E-02 Markov E=    -121.491437875373     t=      239.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3810 E=    -120.615427382009     steps=  110 RMS= 0.68994E-02 Markov E=    -121.491437875373     t=      239.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3811 E=    -120.495168863571     steps=  124 RMS= 0.46287E-02 Markov E=    -121.491437875373     t=      239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3812 E=    -121.232951342063     steps=   73 RMS= 0.58223E-02 Markov E=    -121.491437875373     t=      239.7
guidesymopt> initial guidesym value for identity orientation=    -20.04170786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56538051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41383204     iterations=    14 aa      2.38774        -1.23252        -1.04299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03842522     iterations=    12 aa      1.40327        -1.47760       -0.686984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12732980     iterations=     8 aa      1.17803       -0.832835       -0.745795    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99978761     iterations=    10 aa     0.737009        0.540467       -0.357378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56538051     iterations=    15 aa    -0.755616       -0.732709        0.130676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33996470     iterations=     9 aa     0.627711         1.61252       -0.704264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12732980     iterations=     8 aa     -1.43242        -1.29904         1.27826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56538051     iterations=    11 aa      1.88007        0.941029       -0.282703    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99978761     iterations=    12 aa     0.946503        0.194544        -1.15309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56538051     iterations=    16 aa      1.25013         1.69070        0.285572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56538051     iterations=    14 aa      2.01166        -1.56461        -1.44593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71228446     iterations=    10 aa     -1.25673       -0.362087         1.93703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05018252     iterations=     7 aa     0.542118        0.848337        -1.63062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93472791     iterations=     8 aa     -1.69137        0.899106        -1.40410    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99978761     iterations=    11 aa     -2.24625       -0.542109       -0.626094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71228446     iterations=     8 aa    -0.432944        -2.23268        -1.10824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99978761     iterations=    11 aa      2.79106        -1.31868         1.43827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32966206     iterations=    15 aa      1.34408        -1.21198        -1.29929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89941806     iterations=    10 aa    -0.333004        0.159836         1.96821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95313681     iterations=    10 aa     0.859686        0.300422E-01    0.157259    
guidesymopt> BEST orientation guidesym value     -20.99978761     for aa     0.9465032776        0.1945440598        -1.153089634     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2329513     RMS=    0.5822296695E-02
guidesymcheck> mean and sd:         0.4242734477        0.4170408431 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8588503295        1.8588503295       -2.9185129537
      44        2.0752992584        2.0752992584       -3.2765169598
guidesymcheck> suggest replacing atom       44 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3813 E=     -120.8784788543 steps=   56 RMS= 0.79509E-02                               t=      239.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3814 E=     -121.3318699186 steps=   63 RMS= 0.74037E-02                               t=      239.8
guidesymcheck> mean and sd:         0.4222621175        0.3878303804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0077918941        3.8666422237       -2.6857179809
guidesymcheck> new minimum improves the energy from     -121.2329513     to     -121.3318699    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3815 E=    -120.508992495985     steps=   92 RMS= 0.78614E-02 Markov E=    -121.331869918553     t=      239.9
guidesymopt> initial guidesym value for identity orientation=    -20.04976103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07845618    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27134307     iterations=    16 aa      1.39857       -0.905524       -0.642258    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42675765     iterations=    12 aa    -0.122241        -1.02476        -1.23059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96193473     iterations=    10 aa     -1.94486         2.12436        -1.44571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59779376     iterations=    15 aa     0.863119         2.47724        -1.18987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91142764     iterations=    12 aa     0.282036E-02    -1.22675        -2.70765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00105661     iterations=    12 aa     0.485599        -3.03921       -0.316453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07845618     iterations=     7 aa     0.105746        0.126230E-01     3.07124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51853132     iterations=    10 aa     -1.06564        0.508194        -1.94151    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96193473     iterations=    12 aa    -0.460396         1.06141         2.09400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90137289     iterations=    15 aa     0.884002       -0.811951E-01   -0.300741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96309169     iterations=    12 aa    -0.112134        -1.88362        -1.59354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59779376     iterations=    15 aa     0.939352       -0.429589E-01     1.11115    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96193473     iterations=     9 aa     0.187239        0.960765         1.00994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42675765     iterations=    15 aa      1.29433         2.10152        -1.14928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65566051     iterations=    12 aa    -0.711712        0.823527       -0.587120E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27134307     iterations=     8 aa     -1.48105       -0.504203        0.768223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59779376     iterations=    11 aa     0.478144         2.49462        -1.08664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11142223     iterations=    15 aa      2.10361        -1.17120       -0.274187E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84312516     iterations=    11 aa     -1.84779       -0.873719         2.17718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96998629     iterations=    10 aa     -1.23624       -0.231987         2.64307    
guidesymopt> BEST orientation guidesym value     -20.96193473     for aa     0.1872390943        0.9607649488         1.009939175     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3318699     RMS=    0.7861424982E-02
guidesymcheck> mean and sd:         0.3958819569        0.3235032384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6351202864        1.6351202864       -2.9789673628
guidesymcheck> mean and sd:         0.3887010061        0.3073091995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3127215496        1.9373281087       -3.6699183974
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3816 E=    -121.247186117336     steps=  125 RMS= 0.73510E-02 Markov E=    -121.331869918553     t=      240.0
guidesymopt> initial guidesym value for identity orientation=    -19.99229736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65219343    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65219343     iterations=    11 aa     -1.17820        0.960642E-01     1.35581    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65219343     iterations=     9 aa      2.26345        0.250786         1.11213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07694290     iterations=     8 aa     -2.07292       -0.469921        -2.02710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29603440     iterations=     8 aa     -2.10717        0.925798        0.999755    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85635540     iterations=     9 aa     -2.36917       -0.712016E-02   -0.860038    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85635540     iterations=    12 aa     -2.01108       -0.999207       -0.392017    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65219343     iterations=    15 aa     -1.24315       -0.167451         1.72943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88927137     iterations=     8 aa     0.266835        0.400251        -2.67567    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85635540     iterations=    11 aa     0.144208        0.969033         1.11658    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85635540     iterations=    10 aa     -1.06089        -1.96332        0.282029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07694290     iterations=     9 aa     -1.16320        -1.31249        -1.21366    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85635540     iterations=     9 aa    -0.972552        -2.01491        0.331747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65219343     iterations=    14 aa      1.90398         2.01009         1.65577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07694290     iterations=    13 aa     -1.41497        0.970243         1.38758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22911281     iterations=    10 aa     -1.53863       -0.260834        0.509051    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85635540     iterations=    14 aa    -0.241770         1.05120         1.79492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20467246     iterations=     6 aa      1.32395        -1.40439        -1.38915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81715816     iterations=    10 aa     0.392997       -0.301373       -0.898026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81638276     iterations=    10 aa      1.58634       -0.315466        0.548062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08059306     iterations=    14 aa      1.86722       -0.835821         1.27756    
guidesymopt> BEST orientation guidesym value     -20.85635540     for aa     -1.060891134        -1.963322741        0.2820289181     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2471861     RMS=    0.7351030819E-02
guidesymcheck> mean and sd:         0.3958086570        0.2873877063 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4093775967        0.3079705582 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3817 E=    -121.085535249222     steps=   69 RMS= 0.71856E-02 Markov E=    -121.247186117336     t=      240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3818 E=    -121.632489654364     steps=   77 RMS= 0.73421E-02 Markov E=    -121.247186117336     t=      240.1
guidesymopt> initial guidesym value for identity orientation=    -20.08427107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88645630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25829179     iterations=    12 aa     0.548697        -1.81325        -1.65319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41998457     iterations=     7 aa    -0.657626         2.33078         1.03496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32584004     iterations=    21 aa     -1.81561         1.25742        0.722728E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41998457     iterations=    15 aa      1.49734         1.60535       -0.433315E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46012251     iterations=    14 aa     -2.10824        0.737828        0.753337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25829179     iterations=    13 aa      1.40339       -0.824256       -0.567725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25829179     iterations=    11 aa      1.29990        -1.02244       -0.774447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41998457     iterations=     7 aa     -1.99052         1.90504         1.40928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46012251     iterations=     8 aa     -2.42640       -0.785975         1.35851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22721646     iterations=     7 aa    -0.357246       -0.590822E-01    -1.09789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11746207     iterations=    12 aa    -0.239605E-01    0.656763E-01   -0.226764    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88645630     iterations=    11 aa     -2.22136       -0.538477       -0.626591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45701041     iterations=     9 aa     -1.16751       -0.917654E-01     1.62312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45701041     iterations=     9 aa     -1.01678        0.337749        0.912030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89628397     iterations=    13 aa    -0.165155        0.338730       -0.663861    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88645630     iterations=    15 aa     -2.03519       -0.942784       -0.419164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11746207     iterations=    10 aa    -0.177713E-01    0.679795E-01   -0.414934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46012251     iterations=    14 aa     0.748021         2.20210        -1.00788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45701041     iterations=    13 aa      1.26359         1.00606        -2.84552    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42392941     iterations=    11 aa     0.952327        -1.16902         2.31445    
guidesymopt> BEST orientation guidesym value     -20.88645630     for aa     -2.126028481         1.751981561        -1.381220144     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6324897     RMS=    0.7342120213E-02
guidesymcheck> mean and sd:         0.4191688149        0.2958633899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4198075281        0.2941899953 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3819 E=    -120.877499024790     steps=   93 RMS= 0.51002E-02 Markov E=    -121.632489654364     t=      240.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3820 E=    -121.243181691360     steps=  107 RMS= 0.76136E-02 Markov E=    -121.632489654364     t=      240.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3821 E=    -121.601790004515     steps=  122 RMS= 0.76770E-02 Markov E=    -121.632489654364     t=      240.3
guidesymopt> initial guidesym value for identity orientation=    -20.15244363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75137377    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80570493     iterations=     9 aa     -1.19761         2.41975         1.05780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04995956     iterations=    11 aa      1.19662         2.61966        0.363429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93968910     iterations=     8 aa     0.860204        0.436099        0.981775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83299945     iterations=    14 aa    -0.413100         1.72384         1.39884    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80570493     iterations=    12 aa      1.86454         1.44906       -0.117218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57290952     iterations=     7 aa     -1.21206       -0.850499E-01     1.59602    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89712850     iterations=    18 aa     0.417240        -2.37530        0.964038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34016034     iterations=    15 aa     0.212543         2.10509         2.09073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42944374     iterations=     7 aa     0.274301       -0.946770       -0.541596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59913671     iterations=    12 aa     0.188808       -0.877025        -1.36195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28655232     iterations=     6 aa     0.874381        -1.26777        -2.05212    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89712850     iterations=    13 aa      1.07557       -0.681825        -2.50173    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89712850     iterations=    11 aa     -1.96078        -1.07587       -0.348486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30540090     iterations=     9 aa    -0.556490       -0.175812        -1.96373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57290952     iterations=    14 aa     0.349127        -2.12015       -0.702254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05791390     iterations=    12 aa     0.391575        0.965049E-01   -0.873207    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89712850     iterations=    21 aa     -1.70787         2.45494        -1.46262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42944374     iterations=     8 aa     -2.44710       -0.309268         1.17336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42944374     iterations=    17 aa      1.15711         2.14815        -1.13171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19666076     iterations=     7 aa    -0.736982E-01    -2.56073       -0.742036    
guidesymopt> BEST orientation guidesym value     -20.89712850     for aa     -1.707866969         2.454943707        -1.462617649     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6017900     RMS=    0.7677008297E-02
guidesymcheck> mean and sd:         0.4186040872        0.3564509439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.2195158295        2.2195158295       -3.3328857510
guidesymcheck> mean and sd:         0.4646044153        0.4223034258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0557790340        4.2752948636       -3.3328857510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3822 E=    -121.601133850093     steps=   64 RMS= 0.76377E-02 Markov E=    -121.601790004515     t=      240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3823 E=    -119.937303492552     steps=  114 RMS= 0.75180E-02 Markov E=    -121.601133850093     t=      240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3824 E=    -120.442808386869     steps=  168 RMS= 0.51221E-02 Markov E=    -121.601133850093     t=      240.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3825 E=    -121.168725317147     steps=   87 RMS= 0.63660E-02 Markov E=    -121.601133850093     t=      240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3826 E=    -121.220193971700     steps=   57 RMS= 0.77479E-02 Markov E=    -121.601133850093     t=      240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3827 E=    -121.602671729537     steps=  115 RMS= 0.51192E-02 Markov E=    -121.601133850093     t=      240.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3828 E=    -120.274392599491     steps=   87 RMS= 0.62223E-02 Markov E=    -121.602671729537     t=      240.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3829 E=    -120.918574294125     steps=   56 RMS= 0.68031E-02 Markov E=    -121.602671729537     t=      240.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3830 E=    -120.540793162273     steps=   71 RMS= 0.75741E-02 Markov E=    -121.602671729537     t=      240.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3831 E=    -120.723596540945     steps=   79 RMS= 0.72000E-02 Markov E=    -121.602671729537     t=      240.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3832 E=    -121.300208063470     steps=   82 RMS= 0.56868E-02 Markov E=    -121.602671729537     t=      240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.6595849        -121.6324897    
 Qu       3833 E=    -121.659584896728     steps=   53 RMS= 0.77974E-02 Markov E=    -121.602671729537     t=      240.9
guidesymopt> initial guidesym value for identity orientation=    -20.16937594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76131750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29498985     iterations=    21 aa      2.47774       -0.277933         1.93472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18936535     iterations=    12 aa      1.43041       -0.469028         1.74817    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76131750     iterations=    12 aa    -0.896819       -0.144994E-01    -1.40451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08925411     iterations=    10 aa     -1.71500        0.788783         1.49530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36465320     iterations=    21 aa      1.27051         1.07085        0.940505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56818616     iterations=     8 aa     -1.01721        0.467125        0.601950    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83040004     iterations=     9 aa     0.758623        0.482212       -0.406198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10298042     iterations=    10 aa    -0.596085        0.819878        -2.00300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56818616     iterations=     5 aa     -1.23938       -0.183554         1.61757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00066449     iterations=    11 aa    -0.771805         1.67914       -0.301303E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83040004     iterations=     8 aa    -0.660005         1.01918         2.48340    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83040004     iterations=    12 aa     0.911266        0.215587        -1.02632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76131750     iterations=    33 aa    -0.503875       -0.649780        0.277693    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10538176     iterations=     9 aa    -0.406032        0.979172        -1.73400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18109728     iterations=    12 aa    -0.603111         2.28980        0.572939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29498985     iterations=     9 aa     -1.48426        0.739673         2.01539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10538176     iterations=    14 aa    -0.333792        -1.34568         2.80268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59211340     iterations=    23 aa    -0.239630E-01    -1.07290        -1.70104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38582968     iterations=    12 aa     -2.21852        0.299656        0.895079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56818616     iterations=    10 aa     -1.04253        0.422659        0.682817    
guidesymopt> BEST orientation guidesym value     -20.83040004     for aa     0.7586228872        0.4822116363       -0.4061982311     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6595849     RMS=    0.7797434610E-02
guidesymcheck> mean and sd:         0.4710360417        0.4405679190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1287472300        2.1287472300       -3.1887840116
guidesymcheck> mean and sd:         0.4416239424        0.4042310811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.2280137450        4.3567609749       -3.1887840116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3834 E=    -119.505149815144     steps=  108 RMS= 0.75877E-02 Markov E=    -121.659584896728     t=      241.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3835 E=    -121.366552145256     steps=   89 RMS= 0.56600E-02 Markov E=    -121.659584896728     t=      241.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3836 E=    -119.289251598055     steps=   91 RMS= 0.78505E-02 Markov E=    -121.659584896728     t=      241.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3837 E=    -119.889275980746     steps=   61 RMS= 0.75152E-02 Markov E=    -121.659584896728     t=      241.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.9671433        -121.6595849    
 Qu       3838 E=    -121.967143301726     steps=   77 RMS= 0.60938E-02 Markov E=    -121.659584896728     t=      241.2
guidesymopt> initial guidesym value for identity orientation=    -20.13608835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94389909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97806927     iterations=     7 aa    -0.603784        -1.80679        -1.83144    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94389909     iterations=    10 aa     0.889492E-01    -2.36084        0.826616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31613237     iterations=     9 aa      2.51397        0.578331E-02    0.630331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40875417     iterations=    18 aa    -0.101938         2.49445       -0.892640    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94389909     iterations=    11 aa     0.751966        -2.36345         1.06832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46339052     iterations=    13 aa     0.818097E-01     1.16152        -1.67066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20005900     iterations=    14 aa      1.64482       -0.744049E-01     2.18407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90169920     iterations=    11 aa     0.902433        -1.58140         1.70026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99440367     iterations=     7 aa     -1.89396        0.192952        -2.51223    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40875417     iterations=    20 aa     0.616139       -0.572644       -0.283361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26398585     iterations=     7 aa     0.779513         1.19911       -0.771489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49216709     iterations=    24 aa    -0.598406         2.14855       -0.628894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07177523     iterations=    12 aa    -0.337994        0.371091        -1.46876    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94389909     iterations=    10 aa     -2.36669       -0.601292E-01   -0.839392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49216709     iterations=    11 aa     -1.60569         1.44429        0.127974E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13765374     iterations=    11 aa    -0.671635        -1.52951         2.35948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20005900     iterations=    15 aa     0.580517        -1.13445        0.458316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90118993     iterations=    10 aa    -0.665311        -1.43256        0.938197E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26398585     iterations=    20 aa    -0.685845        -1.63570       -0.414566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39973195     iterations=    23 aa    -0.322402        -1.97095         1.92341    
guidesymopt> BEST orientation guidesym value     -20.94389909     for aa     -2.366692937       -0.6012916819E-01   -0.8393918192     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9671433     RMS=    0.6093796655E-02
guidesymcheck> mean and sd:         0.4273866113        0.3497627748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8835733920        1.8835733920       -3.2392580795
guidesymcheck> mean and sd:         0.4512431642        0.3807312590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7773471187        3.6609205107       -3.2392580795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -121.9970294        -121.9671433    
 Qu       3839 E=    -121.997029432484     steps=  119 RMS= 0.58415E-02 Markov E=    -121.967143301726     t=      241.3
guidesymopt> initial guidesym value for identity orientation=    -20.03656844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90542246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02333391     iterations=     6 aa     0.887980         1.80739        -1.17875    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90542246     iterations=    11 aa    -0.772709         1.01572         2.52942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29417744     iterations=    16 aa     -1.06734         1.17239         1.38377    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90542246     iterations=    12 aa    -0.394767        -2.25942        0.620109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39115282     iterations=    14 aa     0.235953         2.35672        -1.02172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39115282     iterations=    21 aa    -0.701391         2.10922       -0.589706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44904910     iterations=     8 aa     -1.47039        0.671237       -0.854547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29417744     iterations=    21 aa      1.06453        -1.50112         1.06704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43829689     iterations=    12 aa     0.661954E-01     1.19931        -1.52418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43829689     iterations=    11 aa      1.05263        -1.80137       -0.330184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96390100     iterations=    17 aa    -0.408302E-01     2.76119         1.24628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17458949     iterations=     8 aa    -0.870849E-01    0.619517E-01    0.215240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15454996     iterations=     8 aa     0.212768        0.416253E-01     2.38395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40757849     iterations=    13 aa    -0.628670         2.01261       -0.411966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43829689     iterations=    15 aa    -0.489443        -2.26356        -1.16593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40757849     iterations=     7 aa     -1.58779         1.36342        0.265598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88305292     iterations=     9 aa    -0.645147        -1.41182       -0.131578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39115282     iterations=    13 aa     0.852050         2.34936        -1.23802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73060841     iterations=     9 aa    -0.539495       -0.811950        0.292037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16455607     iterations=     9 aa    -0.164930       -0.426517       -0.360321    
guidesymopt> BEST orientation guidesym value     -20.90542246     for aa    -0.7727092107         1.015717490         2.529420962     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9970294     RMS=    0.5841497178E-02
guidesymcheck> mean and sd:         0.4695366668        0.4150165100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.7909740791        1.7909740791       -3.7599432479
      60        1.8294960553        1.8294960553       -3.2391562101
guidesymcheck> suggest replacing atom       60 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3840 E=     -120.6511552435 steps=   57 RMS= 0.66115E-02                               t=      241.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3841 E=     -121.0466293009 steps=   48 RMS= 0.68215E-02                               t=      241.4
guidesymcheck> mean and sd:         0.4360942002        0.3517951004 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8089131928        3.6384092481       -3.2658094884
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3842 E=    -121.267554036060     steps=   91 RMS= 0.67957E-02 Markov E=    -121.997029432484     t=      241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3843 E=    -121.997106685001     steps=   62 RMS= 0.54047E-02 Markov E=    -121.997029432484     t=      241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3844 E=    -121.996297844633     steps=   54 RMS= 0.75832E-02 Markov E=    -121.997106685001     t=      241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3845 E=    -121.997383319853     steps=   59 RMS= 0.52264E-02 Markov E=    -121.996297844633     t=      241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3846 E=    -120.316681806121     steps=  114 RMS= 0.68346E-02 Markov E=    -121.997383319853     t=      241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3847 E=    -121.997433057177     steps=   50 RMS= 0.43114E-02 Markov E=    -121.997383319853     t=      241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3848 E=    -121.996161756882     steps=   50 RMS= 0.71708E-02 Markov E=    -121.997433057177     t=      241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3849 E=    -120.647448107710     steps=   77 RMS= 0.78510E-02 Markov E=    -121.996161756882     t=      241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3850 E=    -121.083611207197     steps=   96 RMS= 0.64727E-02 Markov E=    -121.996161756882     t=      241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3851 E=    -118.992388448519     steps=   71 RMS= 0.59077E-02 Markov E=    -121.996161756882     t=      241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3852 E=    -121.996668222858     steps=   61 RMS= 0.71602E-02 Markov E=    -121.996161756882     t=      241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3853 E=    -120.468004227764     steps=   89 RMS= 0.58568E-02 Markov E=    -121.996668222858     t=      241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.7302376        -121.6595849    
 Qu       3854 E=    -121.730237593363     steps=   59 RMS= 0.61534E-02 Markov E=    -121.996668222858     t=      241.9
guidesymopt> initial guidesym value for identity orientation=    -19.80601769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32801867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21252059     iterations=    18 aa     0.550017       -0.836663       -0.150775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82481816     iterations=    13 aa    -0.602855        0.526656        -1.76025    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37317583     iterations=    20 aa      1.55907        0.189740        0.347555E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37317583     iterations=    15 aa      1.00247         1.41961         1.31403    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39380494     iterations=    12 aa    -0.215934        -2.28145        -1.02081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84048251     iterations=     8 aa     0.789819        -1.13209        -1.32632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85030747     iterations=    12 aa     -1.23263        -1.95427       -0.978814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11287117     iterations=     8 aa     -1.80248       -0.421396        -2.48608    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55505113     iterations=    10 aa      2.19875        0.589290       -0.496533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91488146     iterations=     7 aa     -1.60244         1.28754        -1.24563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18572861     iterations=     9 aa    -0.731643         1.01854       -0.268816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36426977     iterations=    13 aa     0.871771        0.135473         1.27096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04194443     iterations=     9 aa    -0.544082        -2.43272        -1.71566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98492239     iterations=    13 aa      1.98512         1.94035        0.123371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74119153     iterations=     9 aa     0.305283        -1.65214        -1.57497    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69526839     iterations=    28 aa     -1.56305        0.716451         3.27397    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69526839     iterations=    20 aa     -1.04171        -1.97085        0.281727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13064156     iterations=    29 aa      2.51113       -0.149334         1.97690    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69526839     iterations=     9 aa     -2.21439       -0.579064       -0.620382    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69526839     iterations=    11 aa     -2.35345       -0.101661       -0.832843    
guidesymopt> BEST orientation guidesym value     -20.69526839     for aa     -1.041708252        -1.970850328        0.2817274633     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.7302376     RMS=    0.6153396826E-02
guidesymcheck> mean and sd:         0.4663323475        0.3677868991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6223592673        1.6223592673       -3.1141314067
guidesymcheck> mean and sd:         0.4775882957        0.3958315779 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.7219680147        3.3443272820       -3.1141314067
      41        1.7237219742        2.7243831435       -3.8761018500
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3855 E=     -120.4878344417 steps=   79 RMS= 0.74790E-02                               t=      242.0
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3856 E=     -121.7307989098 steps=   34 RMS= 0.78494E-02                               t=      242.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3857 E=    -121.439803983536     steps=   96 RMS= 0.66978E-02 Markov E=    -121.730237593363     t=      242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3858 E=    -120.844649733694     steps=   88 RMS= 0.76582E-02 Markov E=    -121.730237593363     t=      242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3859 E=    -120.737495837231     steps=   65 RMS= 0.53611E-02 Markov E=    -121.730237593363     t=      242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3860 E=    -121.044048159885     steps=   67 RMS= 0.53987E-02 Markov E=    -121.730237593363     t=      242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3861 E=    -121.996824194623     steps=   90 RMS= 0.70353E-02 Markov E=    -121.730237593363     t=      242.3
guidesymopt> initial guidesym value for identity orientation=    -19.90655927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82395035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37697344     iterations=     9 aa     0.670219       -0.493339       -0.119936    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16219600     iterations=     8 aa      1.32243        -1.44688       -0.772421    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82395035     iterations=    13 aa     0.472839        0.802918        0.387590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31957266     iterations=    19 aa     0.998292E-01     2.21306       -0.804406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09232254     iterations=    13 aa      1.75112         2.17726        0.165864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24687645     iterations=    17 aa     -1.14265         1.05263         1.54917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49952981     iterations=     8 aa    -0.185989         1.14036        -1.16672    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82395035     iterations=    13 aa    -0.327464E-01     1.01751         1.42566    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82395035     iterations=    18 aa     -1.72172        -1.40290       -0.161010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09232254     iterations=    15 aa      2.17458         1.73334        0.556852E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71838972     iterations=    13 aa      2.33258        0.259248E-01   -0.876583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37697344     iterations=    12 aa     -2.38418       -0.305827E-01    0.580261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00518450     iterations=     8 aa      1.64067        -2.31200       -0.518311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71838972     iterations=    19 aa     -1.15659         2.26116         1.24310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23492464     iterations=    14 aa     0.736705        -1.04793        0.683920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23492464     iterations=     9 aa     0.479362         1.88054       -0.630411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71838972     iterations=    13 aa    -0.467623         2.34614         1.01168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14110049     iterations=    11 aa    -0.738002        -2.97933       -0.179670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09232254     iterations=    15 aa      2.67413        -1.12927       -0.436517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53294263     iterations=    18 aa     -1.43903       -0.678368        0.511143    
guidesymopt> BEST orientation guidesym value     -20.82395035     for aa    -0.3274638164E-01     1.017506424         1.425664163     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9968242     RMS=    0.7035341294E-02
guidesymcheck> mean and sd:         0.4711030136        0.4001491501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4528695616        0.3612147173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6360809787        3.2834771574       -3.2414089071
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3862 E=    -119.657132675554     steps=   91 RMS= 0.73275E-02 Markov E=    -121.996824194623     t=      242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3863 E=    -120.882035992149     steps=   83 RMS= 0.58335E-02 Markov E=    -121.996824194623     t=      242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3864 E=    -120.741276957124     steps=  134 RMS= 0.56064E-02 Markov E=    -121.996824194623     t=      242.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.8598010        -121.7307989    
 Qu       3865 E=    -121.859800982038     steps=   82 RMS= 0.79859E-02 Markov E=    -121.996824194623     t=      242.6
guidesymopt> initial guidesym value for identity orientation=    -20.04063936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00561623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32803433     iterations=    21 aa     -2.39567        0.959208E-01    0.595453    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61341963     iterations=    14 aa      2.16123        0.608377       -0.619674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51312285     iterations=    16 aa      1.02125         1.39517         1.27108    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00561623     iterations=    18 aa     -1.11787        0.920548         2.90718    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00561623     iterations=    11 aa     0.168700E-01     1.00480         1.34998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61341963     iterations=    10 aa      1.70322         1.36156       -0.175433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40966071     iterations=    18 aa     -1.14114        0.163804         1.15300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18282806     iterations=     8 aa    -0.372434E-01    -1.26153       -0.439714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98116494     iterations=    10 aa     -1.00601         2.15537        -1.75916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61341963     iterations=    12 aa      2.30518        -1.14676        -1.29794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03986361     iterations=     7 aa    -0.229365         1.14235        -2.04869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10061493     iterations=    15 aa    -0.887029         2.84920        0.511769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38850507     iterations=    13 aa    -0.446709         2.09334       -0.520676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32221256     iterations=     9 aa     -1.93618        0.379862         2.26090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51312285     iterations=    13 aa    -0.482880        -1.85886         1.79834    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00561623     iterations=    12 aa      1.06938       -0.705907        -2.54203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15978755     iterations=     9 aa      2.33182         1.55936       -0.450682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21412258     iterations=    15 aa      2.49066        0.979070        0.903497    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00561623     iterations=    10 aa     0.588938        -2.37386         1.01770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32221256     iterations=     7 aa      2.00137       -0.804465E-01    -2.30101    
guidesymopt> BEST orientation guidesym value     -21.00561623     for aa     -2.406602585        0.6554139230        -1.098729001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8598010     RMS=    0.7985913846E-02
guidesymcheck> mean and sd:         0.4153602096        0.3321577399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6344614960        1.6344614960       -3.3429218961
guidesymcheck> mean and sd:         0.4477860922        0.3975906179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6911758321        3.3256373281       -3.3429218961
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3866 E=    -121.965809286461     steps=   59 RMS= 0.72583E-02 Markov E=    -121.859800982038     t=      242.6
guidesymopt> initial guidesym value for identity orientation=    -20.06834477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96953592    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96953592     iterations=    16 aa      1.07959       -0.661857        -2.49822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46590432     iterations=    10 aa     0.368804E-01     2.20518       -0.785950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96250373     iterations=     9 aa    -0.773188        0.573361        -1.43708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37627112     iterations=    12 aa     0.880885       -0.239418E-02     1.06595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75825419     iterations=    10 aa     0.279059        -1.10226         1.80777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46590432     iterations=    17 aa      1.14024       -0.140981         1.42888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46590432     iterations=    11 aa      1.24850        0.281491         2.02722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15692199     iterations=     8 aa     -2.61486         1.46455        0.116565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75825419     iterations=    13 aa      1.09638         1.88647        0.251132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40460864     iterations=    11 aa     0.899584         1.52389         1.42044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05320354     iterations=    10 aa    -0.850149       -0.678724         1.67943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98671766     iterations=    14 aa    -0.827482        -1.32396       -0.258305E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75825419     iterations=    10 aa      2.33668       -0.508834E-01   -0.922820    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96953592     iterations=    13 aa     -1.23209        0.871180         3.00813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95871932     iterations=     9 aa     -1.39190        -1.72299        -2.21480    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96953592     iterations=    10 aa      1.08620       -0.579694        -2.39666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93906727     iterations=    10 aa     -1.77466         1.16375         1.43228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43559466     iterations=     9 aa      2.03996       -0.779946        0.388729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46590432     iterations=     9 aa    -0.497032        -1.14266        -1.90105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11396737     iterations=     8 aa     -1.05637        0.559973E-01    -2.51531    
guidesymopt> BEST orientation guidesym value     -20.96953592     for aa     -2.405963449        0.7153113260        -1.124080425     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9658093     RMS=    0.7258311659E-02
guidesymcheck> mean and sd:         0.4270991708        0.3485030239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7557394979        1.7557394979       -3.2206705382
guidesymcheck> mean and sd:         0.4576241794        0.3910448456 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3867 E=    -120.358486935017     steps=  112 RMS= 0.77170E-02 Markov E=    -121.965809286461     t=      242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -121.9097754        -121.8598010    
 Qu       3868 E=    -121.909775380588     steps=   60 RMS= 0.79665E-02 Markov E=    -121.965809286461     t=      242.8
guidesymopt> initial guidesym value for identity orientation=    -20.10471104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07771777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36643783     iterations=    11 aa      2.03535       -0.793438E-01    -2.30127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36643783     iterations=     7 aa    -0.380122        -1.65490       -0.211276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49996918     iterations=    12 aa      1.79993        -1.08954        0.276848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23104753     iterations=    17 aa     0.514505       -0.416068         2.81838    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07771777     iterations=    11 aa      1.08647       -0.542223        -2.34275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64154757     iterations=    14 aa    -0.432085         2.34455        0.986902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00039885     iterations=     9 aa      1.20925        0.359941       -0.476484    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07771777     iterations=    14 aa     0.165329        0.959204         1.06128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49996918     iterations=     8 aa      2.17157       -0.278015        0.763319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49996918     iterations=     8 aa     -1.19839       -0.282940         1.79587    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07771777     iterations=    13 aa     0.827623E-01    0.986779         1.22077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64154757     iterations=     9 aa      2.28012        0.288159       -0.769703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64154757     iterations=    21 aa    -0.703733       -0.649303       -0.153023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49996918     iterations=    20 aa      2.14377         1.35046         1.42658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10498970     iterations=     8 aa    -0.533592         1.30696        -1.59052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44658983     iterations=     8 aa     -2.25106        0.190416        0.699725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10498970     iterations=    13 aa    -0.849681        -1.32727         2.10179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64154757     iterations=    10 aa     -1.07580        0.353333E-01    -1.57491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36643783     iterations=     8 aa     -1.25713         1.06726         1.51867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64154757     iterations=    20 aa    -0.112966        -1.01235         1.16013    
guidesymopt> BEST orientation guidesym value     -21.07771777     for aa     0.8276233265E-01    0.9867794590         1.220770485     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9097754     RMS=    0.7966455395E-02
guidesymcheck> mean and sd:         0.4510857511        0.3913010486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4094915264        0.3387539285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7957136004        3.2220200438       -3.2297002102
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3869 E=    -119.840623680349     steps=   75 RMS= 0.78800E-02 Markov E=    -121.909775380588     t=      242.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -121.9923257        -121.9671433    
 Qu       3870 E=    -121.992325658327     steps=   64 RMS= 0.59277E-02 Markov E=    -121.909775380588     t=      242.9
guidesymopt> initial guidesym value for identity orientation=    -19.99308293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96672042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87226100     iterations=    11 aa    -0.282314        -1.93891         1.17671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46168512     iterations=    18 aa     0.952643         1.47243         1.38474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29184613     iterations=    17 aa     0.860271        0.667702         2.59328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09763385     iterations=     7 aa    -0.722225       -0.519236E-01    0.974502    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96672042     iterations=    14 aa      1.05959       -0.741239        -2.60155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88984707     iterations=     8 aa     -1.20118        -2.14685        0.946239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37661967     iterations=    15 aa     -1.20562       -0.106695         1.55012    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96672042     iterations=    13 aa    -0.921805E-01    -2.33606        0.744610    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96672042     iterations=    13 aa     0.582980        0.706596        0.974282E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17819053     iterations=    17 aa     0.924759       -0.965011        0.900678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12096059     iterations=    16 aa    -0.271664       -0.248441        0.151858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03829889     iterations=    10 aa     -3.04531       -0.220535        0.217663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05568039     iterations=     9 aa      1.81850        0.255431        0.536709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93313821     iterations=     7 aa     -1.84158        0.618311       -0.821760    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96672042     iterations=     8 aa    -0.125539        -2.32989        0.730440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40762396     iterations=     7 aa     0.580855       -0.893062       -0.127138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59941364     iterations=    19 aa     -1.14225        0.833595        -2.61752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37654178     iterations=    13 aa      1.64240        0.589049        -1.77988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91273525     iterations=     9 aa     0.600218        -1.17831         1.05266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37661967     iterations=    19 aa     -1.14697        0.124789         1.20526    
guidesymopt> BEST orientation guidesym value     -20.96672042     for aa    -0.1255386034        -2.329887075        0.7304396200     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9923257     RMS=    0.5927681710E-02
guidesymcheck> mean and sd:         0.4327909722        0.3669129862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7871057014        1.7871057014       -3.4136202882
guidesymcheck> mean and sd:         0.4666729107        0.4233184554 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.7562440073        3.5433497087       -3.4136202882
      28        1.7892107724        2.2985629369       -3.7703515974
guidesymcheck> suggest replacing atom       28 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3871 E=     -121.9917285736 steps=   76 RMS= 0.74291E-02                               t=      243.0
guidesymcheck> suggest replacing atom       60 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3872 E=     -120.6693804070 steps=   92 RMS= 0.64177E-02                               t=      243.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3873 E=    -119.111581948389     steps=   97 RMS= 0.71823E-02 Markov E=    -121.992325658327     t=      243.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3874 E=    -119.964897114574     steps=   79 RMS= 0.76907E-02 Markov E=    -121.992325658327     t=      243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3875 E=    -120.811117909485     steps=   62 RMS= 0.60203E-02 Markov E=    -121.992325658327     t=      243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3876 E=    -121.911186281622     steps=   75 RMS= 0.71091E-02 Markov E=    -121.992325658327     t=      243.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.12908208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07567873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66392135     iterations=    25 aa    -0.714286       -0.641720       -0.176866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52152443     iterations=    12 aa      1.82818         2.06393         1.61688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43836288     iterations=    10 aa      1.09335        0.304136         1.79599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19504120     iterations=    11 aa     -1.54537       -0.283879         1.96064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46246707     iterations=    19 aa      1.56031       -0.511608E-01   -0.160843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98354982     iterations=     6 aa      1.03661        -1.61061        -2.17254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24367556     iterations=    11 aa      1.49852       -0.348596         1.86834    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07567873     iterations=    10 aa     -1.50902        -1.63223        0.292757E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19504120     iterations=    14 aa     0.532326        -1.81067       -0.400160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52152443     iterations=    14 aa     -1.15513        0.470934E-01     1.32472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43836288     iterations=    17 aa     0.493103       -0.855760       -0.609398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66392135     iterations=    11 aa     -1.02920       -0.127789        -1.29173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46246707     iterations=     9 aa      1.15961         1.21788         1.14832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04412761     iterations=    10 aa      2.68837        0.824973E-01    0.893319E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28243059     iterations=    16 aa     -2.26606        -2.16513       -0.166270    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07567873     iterations=    14 aa     -2.01254        -1.00929       -0.389270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66392135     iterations=     9 aa      2.19825        0.533621       -0.653983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36213505     iterations=    13 aa     -1.95503        0.391538         2.18990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00175914     iterations=     5 aa     0.145445         1.39718         1.57719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08616153     iterations=    10 aa      1.99956         1.19054        0.417497    
guidesymopt> BEST orientation guidesym value     -21.07567873     for aa     -2.012541698        -1.009293621       -0.3892701226     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9111863     RMS=    0.7109090173E-02
guidesymcheck> mean and sd:         0.4091314576        0.3436601014 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7829218275        1.7829218275       -3.2286472371
guidesymcheck> mean and sd:         0.4512703959        0.3973938585 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3877 E=    -119.437492769216     steps=   71 RMS= 0.68768E-02 Markov E=    -121.911186281622     t=      243.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3878 E=    -119.351596472605     steps=  137 RMS= 0.75471E-02 Markov E=    -121.911186281622     t=      243.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3879 E=    -121.911033536792     steps=   66 RMS= 0.64089E-02 Markov E=    -121.911186281622     t=      243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3880 E=    -121.991387592436     steps=   61 RMS= 0.74932E-02 Markov E=    -121.911033536792     t=      243.4
guidesymopt> initial guidesym value for identity orientation=    -20.06837130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99041199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99041199     iterations=    12 aa     0.861831        -2.35522         1.10042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33445881     iterations=    10 aa    -0.156100        -1.68602       -0.300239E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16013822     iterations=    10 aa     0.720899         1.21699        -1.04775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41347566     iterations=    15 aa    -0.488263        -1.15726        -2.24149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44263271     iterations=    13 aa    -0.553862         2.03593       -0.459000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44216073     iterations=    23 aa      1.00805         1.16176        -2.58572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83110481     iterations=     9 aa      1.45446       -0.456293        0.132046    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99041199     iterations=    10 aa     0.308417E-01    0.992748         1.32879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19399707     iterations=     9 aa    -0.888046         2.59587        0.322003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41347566     iterations=    10 aa     -2.31822       -0.452976        0.995919    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99041199     iterations=    15 aa     0.742196        0.543461       -0.351020    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99041199     iterations=    12 aa    -0.566081         1.03754         2.27835    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99041199     iterations=    20 aa    -0.779665         1.00591         2.55212    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99041199     iterations=     9 aa     0.823812        0.434058       -0.623860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17701529     iterations=     8 aa      1.41551         2.53714         1.04936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11596657     iterations=     9 aa      2.00477       -0.961850       -0.255093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06965505     iterations=    16 aa     0.933901E-01   -0.120859        0.931444E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46174437     iterations=     9 aa    -0.759398        -1.67562         1.59215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46174437     iterations=     9 aa    -0.230208        -2.03451         1.99429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14012317     iterations=    13 aa    -0.416384        0.106590E-01    -1.38115    
guidesymopt> BEST orientation guidesym value     -20.99041199     for aa     0.8618307810        -2.355224595         1.100424212     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9913876     RMS=    0.7493220575E-02
guidesymcheck> mean and sd:         0.4267594252        0.3623790448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8992634064        1.8992634064       -3.4107887616
guidesymcheck> mean and sd:         0.4592745450        0.4159688845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8835543489        3.7828177553       -3.4107887616
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3881 E=    -120.182857846561     steps=   91 RMS= 0.65699E-02 Markov E=    -121.991387592436     t=      243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3882 E=    -121.909756928762     steps=   93 RMS= 0.77010E-02 Markov E=    -121.991387592436     t=      243.5
guidesymopt> initial guidesym value for identity orientation=    -20.12792281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07727419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98670457     iterations=    10 aa     0.876982       -0.266530       -0.786984    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49408197     iterations=    10 aa     -1.02796        0.357903        0.795967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45435369     iterations=    15 aa     0.652146       -0.811855        0.284124E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49408197     iterations=    13 aa      1.86571       -0.975111        0.356170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14186446     iterations=    13 aa      2.04449         1.41646       -0.548652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17792213     iterations=    11 aa    -0.296020         1.25931       -0.587195    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07727419     iterations=    11 aa     0.132196E-01    -2.35197        0.797556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63840985     iterations=    17 aa    -0.143762        -1.00561         1.10547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42676895     iterations=    12 aa     0.603481       -0.768042       -0.335762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36918206     iterations=    21 aa      1.17221         1.05528        -1.21660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45435369     iterations=    14 aa    -0.137037         2.17905       -0.705158    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07727419     iterations=    12 aa     0.830127        0.432793       -0.632664    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07727419     iterations=    13 aa     0.979738        0.138727        -1.25864    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07727419     iterations=    19 aa      3.26028       -0.657255         1.40314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47545231     iterations=    17 aa     -1.53310       -0.440421        0.338967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27032395     iterations=    10 aa      1.45825        -2.66602       -0.395479E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24956182     iterations=    10 aa      1.23643       -0.667487         1.44538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63840985     iterations=    10 aa     -1.12873        0.434760        -2.16231    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07727419     iterations=    13 aa     -2.27799       -0.414970       -0.685731    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36918206     iterations=    11 aa     -1.51299        0.873661         1.77586    
guidesymopt> BEST orientation guidesym value     -21.07727419     for aa     -2.277993445       -0.4149704296       -0.6857308206     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9097569     RMS=    0.7700995835E-02
guidesymcheck> mean and sd:         0.4082862570        0.3421982766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8255089075        1.8255089075       -3.2374277957
guidesymcheck> mean and sd:         0.4481158045        0.3925911315 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.1298304        -121.9974331    
 Qu       3883 E=    -122.129830389848     steps=   99 RMS= 0.71686E-02 Markov E=    -121.909756928762     t=      243.6
guidesymopt> initial guidesym value for identity orientation=    -19.79812311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41689872    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32585717     iterations=    10 aa     -1.27330        0.862811         2.49024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74238806     iterations=    13 aa    -0.626802E-01    -2.32176        0.749162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75220776     iterations=     6 aa      1.41027        -1.12574        -2.04322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10516222     iterations=    12 aa      1.45378         1.57533        -1.27594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84444181     iterations=     9 aa     -1.47009         1.54633        -1.39351    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74238806     iterations=    21 aa      1.06288       -0.891071        -2.76366    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15464356     iterations=     9 aa     0.399889         1.31275       -0.310160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31526632     iterations=    12 aa      1.52496        -1.40382        0.420491E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15464356     iterations=    17 aa    -0.719399         1.25556         1.04992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75220776     iterations=    10 aa     -1.78691         1.00334        -1.57906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88184424     iterations=     8 aa    -0.465121        0.301136       -0.487503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42158414     iterations=    18 aa      1.56557       -0.199274       -0.118060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41689872     iterations=     8 aa    -0.807569       -0.446463       -0.528252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04568066     iterations=    14 aa      2.58788        -1.35840       -0.516326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41689872     iterations=    15 aa    -0.192676       -0.941449         1.07432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84444181     iterations=    10 aa     -1.81027        0.726350       -0.862220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88308955     iterations=    16 aa     0.968219E-01   -0.236063       -0.156726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19640722     iterations=     9 aa     -1.66408         1.57900       -0.267831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84444181     iterations=     8 aa     -1.85393        0.485924       -0.696039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41689872     iterations=     9 aa    -0.721457       -0.560310       -0.239805    
guidesymopt> BEST orientation guidesym value     -20.74238806     for aa      1.062878812       -0.8910711523        -2.763663170     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1298304     RMS=    0.7168563544E-02
guidesymcheck> mean and sd:         0.4619539157        0.3966322228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7410931775        1.7410931775       -3.4788150579
guidesymcheck> mean and sd:         0.4519115718        0.3820594575 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6178231805        3.3589163580       -3.4788150579
      51        1.6873853311        2.6185895409       -3.9017327388
guidesymcheck> suggest replacing atom       51 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3884 E=     -121.0717170026 steps=   70 RMS= 0.60857E-02                               t=      243.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3885 E=     -121.4954080400 steps=  106 RMS= 0.54645E-02                               t=      243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3886 E=    -119.899639893538     steps=  122 RMS= 0.63705E-02 Markov E=    -122.129830389848     t=      243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3887 E=    -119.804685611049     steps=   85 RMS= 0.65738E-02 Markov E=    -122.129830389848     t=      243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3888 E=    -121.910669019762     steps=   76 RMS= 0.71932E-02 Markov E=    -122.129830389848     t=      243.9
guidesymopt> initial guidesym value for identity orientation=    -20.08130789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06967907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90256298     iterations=     9 aa     -2.44534        -1.06276        0.411474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47352860     iterations=     8 aa      1.38813       -0.894201        -1.00675    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04916725     iterations=     8 aa      2.89270        0.883028        0.701469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44711088     iterations=    10 aa    -0.805089         1.96191       -0.328488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39138690     iterations=    21 aa     -2.34934       -0.448418         2.64640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47352860     iterations=    14 aa      1.41919       -0.815648       -0.929792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39138690     iterations=    10 aa      1.74323        -1.03238         1.59062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99237466     iterations=     7 aa     0.866775         1.04009         1.02389    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06967907     iterations=    10 aa     -1.78256        -1.33133       -0.204187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93334215     iterations=    12 aa      1.60025         1.94930        -2.19919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01085937     iterations=    15 aa      1.11097        0.585615       -0.153348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45612037     iterations=    11 aa    -0.429709E-01     1.10368        -1.40401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28560192     iterations=    12 aa     -3.21219        0.382363       -0.123679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28560192     iterations=    15 aa    -0.100195        0.713746E-01    0.346091    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06967907     iterations=    22 aa      2.14414        -1.85684         1.41244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43884245     iterations=    13 aa     0.217280         2.36686        -1.01872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24495359     iterations=     8 aa      1.45501       -0.374438         1.83630    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06967907     iterations=    11 aa      1.02837        0.101370E-01    -1.50493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43884245     iterations=    32 aa    -0.403053        -1.15506        -2.14495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12164875     iterations=     8 aa      2.06540         1.02045        0.718594    
guidesymopt> BEST orientation guidesym value     -21.06967907     for aa     -2.408957476        0.6264631888        -1.094367079     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9106690     RMS=    0.7193157508E-02
guidesymcheck> mean and sd:         0.4109988287        0.3365205065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8015702413        1.8015702413       -3.2323619892
guidesymcheck> mean and sd:         0.4501961680        0.3872810936 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3889 E=    -120.084293461951     steps=  125 RMS= 0.58607E-02 Markov E=    -121.910669019762     t=      244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3890 E=    -121.161698377194     steps=  113 RMS= 0.58257E-02 Markov E=    -121.910669019762     t=      244.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3891 E=    -121.017906655917     steps=  134 RMS= 0.57189E-02 Markov E=    -121.910669019762     t=      244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3892 E=    -121.910375287889     steps=   63 RMS= 0.62166E-02 Markov E=    -121.910669019762     t=      244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3893 E=    -121.283629651579     steps=   99 RMS= 0.70570E-02 Markov E=    -121.910375287889     t=      244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3894 E=    -121.154631866142     steps=  142 RMS= 0.55342E-02 Markov E=    -121.910375287889     t=      244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3895 E=    -121.910902828828     steps=  105 RMS= 0.54547E-02 Markov E=    -121.910375287889     t=      244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3896 E=    -121.911190787022     steps=  103 RMS= 0.56114E-02 Markov E=    -121.910902828828     t=      244.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3897 E=    -121.420120876074     steps=   77 RMS= 0.79700E-02 Markov E=    -121.911190787022     t=      244.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3898 E=    -120.628043448631     steps=   90 RMS= 0.52957E-02 Markov E=    -121.911190787022     t=      244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3899 E=    -120.997428001241     steps=   85 RMS= 0.74461E-02 Markov E=    -121.911190787022     t=      244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3900 E=    -119.996069174657     steps=  101 RMS= 0.61904E-02 Markov E=    -121.911190787022     t=      244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3901 E=    -121.463003253951     steps=   67 RMS= 0.79118E-02 Markov E=    -121.911190787022     t=      244.7
guidesymopt> initial guidesym value for identity orientation=    -20.27410549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43432643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12270758     iterations=    13 aa     0.534488        -2.48109         1.14420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31229352     iterations=     7 aa      1.03936        -1.08979        -1.80419    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74428379     iterations=    16 aa    -0.803934E-01     2.36922        0.875493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45155464     iterations=    12 aa    -0.643355        0.350876        0.498874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31384487     iterations=    12 aa     -2.02529       -0.356667E-01     1.92665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92227040     iterations=     9 aa    -0.882313        0.611126        0.317792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23691004     iterations=    12 aa      2.44813       -0.285759E-01    -1.69837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61685647     iterations=    15 aa     -1.09492        -2.88817         1.45794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61511151     iterations=     8 aa     0.470777       -0.796004        -1.01036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52980828     iterations=     8 aa    -0.943401        -1.27647       -0.931967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25940685     iterations=    10 aa      2.16706        0.861669        0.183718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92227040     iterations=    10 aa    -0.238967E-01     1.17088        -1.37645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52980828     iterations=     8 aa      1.72776       -0.720295         1.86674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52980828     iterations=    21 aa      1.25385        -1.13175         1.38655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25940685     iterations=     9 aa      2.16772        -1.07151       -0.636884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59281208     iterations=    10 aa     0.278450         2.23180       -0.900692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59281208     iterations=    11 aa     -2.32945        -1.00356         1.39960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74428379     iterations=    17 aa      1.97077         1.04671       -0.316577    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18260416     iterations=     9 aa    -0.484083        -2.21559        0.562804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92227040     iterations=    13 aa      1.84582       -0.986412        0.355140    
guidesymopt> BEST orientation guidesym value     -21.18260416     for aa    -0.4840826071        -2.215588191        0.5628041898     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4630033     RMS=    0.7911827255E-02
guidesymcheck> mean and sd:         0.4108594635        0.3073284048 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.3561992162        1.3561992162       -2.8401226733
      60        1.3772562536        1.3772562536       -3.4458524254
guidesymcheck> suggest replacing atom       60 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3902 E=     -121.3797326593 steps=   70 RMS= 0.78179E-02                               t=      244.8
guidesymcheck> suggest replacing atom       43 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3903 E=     -120.5758822087 steps=   73 RMS= 0.74589E-02                               t=      244.8
guidesymcheck> mean and sd:         0.4361344215        0.3549846238 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.5584034072        2.5125435336       -3.8839889246
      28        1.6239883487        1.9857574977       -3.8058810301
guidesymcheck> suggest replacing atom       28 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3904 E=     -120.0414270484 steps=  112 RMS= 0.54207E-02                               t=      244.9
guidesymcheck> suggest replacing atom       41 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3905 E=     -121.4636625780 steps=   45 RMS= 0.46867E-02                               t=      244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3906 E=    -120.470837376319     steps=  133 RMS= 0.73156E-02 Markov E=    -121.463003253951     t=      245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3907 E=    -120.307958866087     steps=  113 RMS= 0.71512E-02 Markov E=    -121.463003253951     t=      245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3908 E=    -121.190760268469     steps=  121 RMS= 0.67860E-02 Markov E=    -121.463003253951     t=      245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3909 E=    -121.602545861617     steps=   90 RMS= 0.46658E-02 Markov E=    -121.463003253951     t=      245.2
guidesymopt> initial guidesym value for identity orientation=    -20.19289181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73517276    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76118260     iterations=    14 aa      2.20502       -0.116159E-01    0.899932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54117940     iterations=    11 aa     -1.48514       -0.338244        0.219793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46606074     iterations=    11 aa      1.69969       -0.656373         1.76674    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05346982     iterations=    14 aa      1.16472       -0.276931        -2.07958    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05346982     iterations=    14 aa      1.17149       -0.333235        -2.15513    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05346982     iterations=    13 aa     0.919603        0.407139       -0.915755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36744709     iterations=    21 aa     0.122207       -0.490060         2.30336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48759863     iterations=    10 aa      1.46999         1.93017       -0.204666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98474294     iterations=    18 aa     0.929538        0.274747       -0.663416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25539859     iterations=     8 aa    -0.293845        -1.19236       -0.105751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76118260     iterations=    11 aa     -1.06065        -1.29789         2.81401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25915798     iterations=    19 aa    -0.588287         1.71729         2.26568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25539859     iterations=     8 aa      2.18974        0.513079        -1.45227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26063052     iterations=    11 aa    -0.811664         1.12459         1.05895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58781454     iterations=    10 aa    -0.316931         2.30808       -0.776957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76118260     iterations=     9 aa     -1.00941        0.422259        0.660744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46606074     iterations=    11 aa      1.03052        -1.22602         1.02544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30107104     iterations=    11 aa     -2.41061        -1.11446         2.11110    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19995749     iterations=    10 aa      1.52055        0.679617         1.22255    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05346982     iterations=     9 aa     -1.45555        -1.61716       -0.884592E-01
guidesymopt> BEST orientation guidesym value     -21.05346982     for aa     0.9196028506        0.4071389004       -0.9157548013     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6025459     RMS=    0.4665816383E-02
guidesymcheck> mean and sd:         0.4465308702        0.3419216643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6451266759        1.6451266759       -3.8249144778
guidesymcheck> mean and sd:         0.4509338144        0.3377230518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3910 E=    -121.601161035779     steps=   66 RMS= 0.74353E-02 Markov E=    -121.602545861617     t=      245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3911 E=    -120.802832951773     steps=   96 RMS= 0.72930E-02 Markov E=    -121.601161035779     t=      245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3912 E=    -120.302118465679     steps=  133 RMS= 0.64278E-02 Markov E=    -121.601161035779     t=      245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3913 E=    -121.602560830158     steps=   66 RMS= 0.47296E-02 Markov E=    -121.601161035779     t=      245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3914 E=    -120.241111357918     steps=   69 RMS= 0.65415E-02 Markov E=    -121.602560830158     t=      245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3915 E=    -120.865721626051     steps=  134 RMS= 0.63020E-02 Markov E=    -121.602560830158     t=      245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3916 E=    -121.600469015772     steps=   50 RMS= 0.76604E-02 Markov E=    -121.602560830158     t=      245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3917 E=    -120.621447993858     steps=   60 RMS= 0.70785E-02 Markov E=    -121.600469015772     t=      245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3918 E=    -120.872992840378     steps=   71 RMS= 0.65494E-02 Markov E=    -121.600469015772     t=      245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3919 E=    -121.068261508705     steps=   86 RMS= 0.64547E-02 Markov E=    -121.600469015772     t=      245.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3920 E=    -121.180303029889     steps=  111 RMS= 0.74709E-02 Markov E=    -121.600469015772     t=      245.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3921 E=    -121.602204384209     steps=   55 RMS= 0.55805E-02 Markov E=    -121.600469015772     t=      245.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3922 E=    -121.454142459018     steps=  100 RMS= 0.68431E-02 Markov E=    -121.602204384209     t=      245.8
guidesymopt> initial guidesym value for identity orientation=    -20.16518332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70471294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72305665     iterations=    40 aa     -2.21336        -1.39466         1.24090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49032892     iterations=    15 aa    -0.515452        -1.43448       -0.576973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64087207     iterations=    13 aa     0.463775E-01   -0.914887         1.64642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38575995     iterations=    19 aa    -0.518831        -1.38540        -1.37638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25242870     iterations=     9 aa    -0.631675        0.765644        -1.92131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56339620     iterations=     9 aa    -0.299646        0.680293        -1.49846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33938519     iterations=     8 aa     0.118174       -0.130638        0.432604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63184930     iterations=    11 aa     -1.47069        0.309459       -0.291974    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78257037     iterations=     6 aa    -0.152259        -1.11850        0.917212    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00346323     iterations=    13 aa      1.00585       -0.931087E-01    -1.33489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63184930     iterations=    10 aa     -1.15290        -1.17340         1.29664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04004674     iterations=     8 aa     -1.19385        0.290571         2.18767    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00346323     iterations=    13 aa    -0.299856        -2.34403        0.859461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77921492     iterations=    10 aa      1.54216        -1.35736        0.129923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46223164     iterations=     9 aa     -1.75615        0.605234         2.13208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64087207     iterations=    15 aa    -0.861660        0.822428        -2.77945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37817418     iterations=    15 aa     -1.24030         2.80253        0.504367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63184930     iterations=     9 aa     -1.37937        0.673180       -0.686405    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00346323     iterations=    13 aa     0.204954        0.991863         1.35529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01285112     iterations=     5 aa      1.03902       -0.705062        -1.03271    
guidesymopt> BEST orientation guidesym value     -21.00346323     for aa      1.005848485       -0.9310867562E-01    -1.334889612     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4541425     RMS=    0.6843119144E-02
guidesymcheck> mean and sd:         0.4276093069        0.3218651807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5026425829        1.5026425829       -3.7917815833
guidesymcheck> mean and sd:         0.4012167091        0.2780913949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3689334156        2.5834367452       -3.6154968286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3923 E=    -121.354501183810     steps=   77 RMS= 0.68932E-02 Markov E=    -121.454142459018     t=      245.9
guidesymopt> initial guidesym value for identity orientation=    -20.38294157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78319006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49533765     iterations=    18 aa    -0.670543       -0.772064E-01     2.43807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49500243     iterations=    10 aa      1.33686       -0.543371         1.22808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39384547     iterations=     8 aa    -0.146392        0.629689         2.87116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83189600     iterations=     6 aa     -1.26084       -0.533931         2.14073    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88443460     iterations=    13 aa      1.91495         2.06943        -1.41609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36670850     iterations=    13 aa      1.98575       -0.510197        0.268542    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32811526     iterations=    13 aa    -0.620400       -0.447135        -1.17879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78319006     iterations=    22 aa     0.455214        -1.07674         2.05538    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23182648     iterations=    19 aa     0.792450        0.507316       -0.122727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88443460     iterations=    16 aa      1.01725        0.154618E-01     1.37577    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23182648     iterations=    16 aa     0.823778        0.458333       -0.236898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27264629     iterations=     7 aa     -1.69614       -0.110134         2.27979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49500243     iterations=     7 aa    -0.199041        -1.38967       -0.997783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76330819     iterations=    12 aa     -1.41044       -0.542942        0.604498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76330819     iterations=     9 aa     0.470862        -2.30743         2.51868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15674033     iterations=    11 aa      1.25254         1.55151         1.92506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83231411     iterations=    11 aa     0.786214         1.91805        0.357110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83189600     iterations=     9 aa    -0.920844        0.586670        0.451367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49533765     iterations=    11 aa     0.511467        -2.58660       -0.162248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49500243     iterations=     9 aa    -0.766363        -1.32956        -1.61342    
guidesymopt> BEST orientation guidesym value     -21.23182648     for aa     0.8237782611        0.4583328986       -0.2368975968     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3545012     RMS=    0.6893244045E-02
guidesymcheck> mean and sd:         0.4152529546        0.3343652610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4542964838        1.4542964838       -3.7466116272
guidesymcheck> mean and sd:         0.3867206337        0.2906552285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3701161239        2.6820043045       -3.6598539783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3924 E=    -118.819753666657     steps=  122 RMS= 0.58996E-02 Markov E=    -121.354501183810     t=      246.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3925 E=    -120.341155305073     steps=   87 RMS= 0.71901E-02 Markov E=    -121.354501183810     t=      246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3926 E=    -121.588881242158     steps=   70 RMS= 0.69789E-02 Markov E=    -121.354501183810     t=      246.1
guidesymopt> initial guidesym value for identity orientation=    -20.32260290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78301549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74722848     iterations=     9 aa     0.700495         1.90778         1.71706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48888708     iterations=     8 aa    -0.939408E-01     1.85798       -0.573664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56284869     iterations=     7 aa     0.651403        -1.59840        0.707747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52040194     iterations=     8 aa    -0.442474        0.498421       -0.882461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32815628     iterations=     8 aa      1.90827        -2.19550        0.226425E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74722848     iterations=    14 aa     -1.17220         1.08021        -1.20970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56284869     iterations=    10 aa     -1.75075       -0.828989        -1.50620    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12381950     iterations=    13 aa     0.956014       -0.777061        -2.36021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69286532     iterations=    32 aa     0.262025        -2.14236       -0.750757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28092775     iterations=    10 aa     0.576379        -2.94447        0.671081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56284869     iterations=    10 aa    -0.633254E-01     1.46796        0.210042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46881724     iterations=    10 aa     -2.18024         1.84857        0.588438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48888708     iterations=     9 aa      1.72512        0.959730         2.54147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46881724     iterations=     8 aa      1.96612         1.90521       -0.366835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72388152     iterations=    15 aa     0.714356       -0.574888        0.344751E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78301549     iterations=    15 aa      2.43263       -0.393058        -1.03876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69286532     iterations=    11 aa    -0.467752        0.983717       -0.543578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74722848     iterations=    11 aa      1.29438         1.25825         1.12398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78301549     iterations=     8 aa      1.76818        -2.44497        -1.45092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48888708     iterations=    12 aa    -0.877295        -1.28890        -1.75000    
guidesymopt> BEST orientation guidesym value     -21.12381950     for aa     0.9560141507       -0.7770612227        -2.360213820     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5888812     RMS=    0.6978872114E-02
guidesymcheck> mean and sd:         0.4427557673        0.3639745655 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6509802820        1.6509802820       -3.7275375605
guidesymcheck> mean and sd:         0.4171903613        0.3148960777 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3927 E=    -119.167555026496     steps=  133 RMS= 0.69786E-02 Markov E=    -121.588881242158     t=      246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3928 E=    -119.800578331683     steps=  116 RMS= 0.76950E-02 Markov E=    -121.588881242158     t=      246.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3929 E=    -121.592674265058     steps=  100 RMS= 0.55999E-02 Markov E=    -121.588881242158     t=      246.3
guidesymopt> initial guidesym value for identity orientation=    -20.31036520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80267668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73257002     iterations=    22 aa      1.00335        0.532999         2.12406    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12130514     iterations=    11 aa     -1.18757         2.71310        -1.44885    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21753986     iterations=    15 aa    -0.660337        -2.08218        -1.78986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72341607     iterations=    10 aa     -1.32328       -0.746175        0.804762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72341607     iterations=    19 aa     -1.15526        -1.08512         1.18378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47616638     iterations=    14 aa    -0.160158         1.84405       -0.530161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47429580     iterations=    14 aa      2.82837       -0.543101       -0.286949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36598035     iterations=     8 aa    -0.249042        0.438563        0.211634    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12130514     iterations=    18 aa     0.998165       -0.205596        -1.45872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73257002     iterations=     8 aa    -0.205100        -1.08515        -1.99173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49572865     iterations=    10 aa     -1.18677         2.74370        0.808235E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50856844     iterations=     9 aa      2.32188         1.34618        0.636265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22643444     iterations=     9 aa     0.719269         2.20207       -0.391991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23999784     iterations=     8 aa      1.19872         1.08561       -0.425355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73257002     iterations=    10 aa     0.626066         2.45772        -1.13447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46510004     iterations=    14 aa     0.582361       -0.259788         2.55846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72341607     iterations=    15 aa      1.12308        -1.51818        -1.38390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47429580     iterations=     8 aa    -0.228743       -0.225900        0.585991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80267668     iterations=     7 aa      2.39932       -0.956380        -1.22123    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12130514     iterations=     8 aa     0.979951       -0.330225E-01    -1.14937    
guidesymopt> BEST orientation guidesym value     -21.12130514     for aa     0.9799505477       -0.3302245880E-01    -1.149365165     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5926743     RMS=    0.5599887211E-02
guidesymcheck> mean and sd:         0.4469551623        0.3893319915 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7535586266        1.7535586266       -3.7235648784
guidesymcheck> mean and sd:         0.4277357589        0.3331098448 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4631601560        1.8296299277       -3.3678777405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3930 E=    -121.365011124695     steps=   88 RMS= 0.69937E-02 Markov E=    -121.592674265058     t=      246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3931 E=    -120.887545681521     steps=   69 RMS= 0.76641E-02 Markov E=    -121.592674265058     t=      246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3932 E=    -119.958747607361     steps=  170 RMS= 0.50338E-02 Markov E=    -121.592674265058     t=      246.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3933 E=    -120.521504447335     steps=  120 RMS= 0.68669E-02 Markov E=    -121.592674265058     t=      246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3934 E=    -120.426361808306     steps=  149 RMS= 0.77133E-02 Markov E=    -121.592674265058     t=      246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3935 E=    -120.571318429712     steps=   92 RMS= 0.67975E-02 Markov E=    -121.592674265058     t=      246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3936 E=    -120.776546487112     steps=  159 RMS= 0.70676E-02 Markov E=    -121.592674265058     t=      246.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3937 E=    -120.811997394700     steps=   88 RMS= 0.60336E-02 Markov E=    -121.592674265058     t=      246.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3938 E=    -119.773617272412     steps=  148 RMS= 0.78236E-02 Markov E=    -121.592674265058     t=      247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3939 E=    -120.961804592417     steps=   65 RMS= 0.72429E-02 Markov E=    -121.592674265058     t=      247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3940 E=    -120.317875801002     steps=  129 RMS= 0.63977E-02 Markov E=    -121.592674265058     t=      247.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3941 E=    -120.916200992950     steps=   75 RMS= 0.71365E-02 Markov E=    -121.592674265058     t=      247.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3942 E=    -119.074963202176     steps=  102 RMS= 0.77800E-02 Markov E=    -121.592674265058     t=      247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3943 E=    -120.676863453432     steps=  113 RMS= 0.65119E-02 Markov E=    -121.592674265058     t=      247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3944 E=    -121.250162686641     steps=  125 RMS= 0.57166E-02 Markov E=    -121.592674265058     t=      247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3945 E=    -120.741601849139     steps=   75 RMS= 0.73770E-02 Markov E=    -121.592674265058     t=      247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3946 E=    -120.849790946550     steps=   87 RMS= 0.63227E-02 Markov E=    -121.592674265058     t=      247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3947 E=    -121.908432152437     steps=   77 RMS= 0.68557E-02 Markov E=    -121.592674265058     t=      247.5
guidesymopt> initial guidesym value for identity orientation=    -20.20214576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60615171    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44264060     iterations=     7 aa     0.225544       -0.119430E-02     2.26768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09981868     iterations=     9 aa     0.189185        -1.67150         1.08231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32090741     iterations=     8 aa      2.33604       -0.724496        0.372793    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64743433     iterations=    20 aa     0.951579        0.929895         2.66579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32090741     iterations=    12 aa      2.44459       -0.385345        0.498179    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64743433     iterations=    11 aa    -0.428095         2.28389       -0.725512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60615171     iterations=    13 aa    -0.779980       -0.536735       -0.359238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22065259     iterations=    12 aa     0.403153        -1.86504        -1.07226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09981868     iterations=    10 aa     -1.46803       -0.717321       -0.822617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17097247     iterations=    14 aa      1.96330        -2.17386         1.44878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11661910     iterations=     8 aa     -1.02518       -0.491407        0.344331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45543874     iterations=    15 aa      1.68233       -0.773599         1.84899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47775726     iterations=    20 aa      1.24040        -1.25112        -1.11457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60615171     iterations=     9 aa      2.29994        0.229830       -0.755166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44264060     iterations=    14 aa     -1.29953         2.66125        0.703525E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13852370     iterations=    14 aa     -2.20284       -0.963650        -1.75762    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17097247     iterations=     8 aa     0.332015E-01     1.06982         1.73876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64743433     iterations=    11 aa     -1.81388         1.28146        0.100604    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17097247     iterations=    26 aa     0.888973        -2.47474         1.27355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64743433     iterations=    10 aa     -1.99982        -1.84752         1.34377    
guidesymopt> BEST orientation guidesym value     -21.17097247     for aa     0.3320151712E-01     1.069819794         1.738762310     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9084322     RMS=    0.6855720929E-02
guidesymcheck> mean and sd:         0.4243694532        0.3668819569 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5337508874        1.5337508874       -3.7479658011
guidesymcheck> mean and sd:         0.4226832476        0.3581174415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5236528584        1.9598847075       -3.3710635554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3948 E=    -121.166170540760     steps=   89 RMS= 0.79032E-02 Markov E=    -121.908432152437     t=      247.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3949 E=    -121.110621173791     steps=   85 RMS= 0.66288E-02 Markov E=    -121.908432152437     t=      247.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3950 E=    -120.129149743672     steps=   83 RMS= 0.61756E-02 Markov E=    -121.908432152437     t=      247.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3951 E=    -121.004039735748     steps=   84 RMS= 0.67797E-02 Markov E=    -121.908432152437     t=      247.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.9075456        -121.8598010    
 Qu       3952 E=    -121.907545562540     steps=  112 RMS= 0.70302E-02 Markov E=    -121.908432152437     t=      247.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3953 E=    -121.222554308899     steps=  234 RMS= 0.61626E-02 Markov E=    -121.907545562540     t=      247.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3954 E=    -119.149673755451     steps=  147 RMS= 0.65998E-02 Markov E=    -121.907545562540     t=      248.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3955 E=    -121.553669191333     steps=   76 RMS= 0.69756E-02 Markov E=    -121.907545562540     t=      248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3956 E=    -121.157573106807     steps=  102 RMS= 0.70435E-02 Markov E=    -121.907545562540     t=      248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.7202929        -121.6595849    
 Qu       3957 E=    -121.720292881522     steps=  110 RMS= 0.48381E-02 Markov E=    -121.907545562540     t=      248.2
guidesymopt> initial guidesym value for identity orientation=    -19.82479894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65030902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47966737     iterations=    15 aa     -1.81751        -1.21144       -0.318798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26353885     iterations=    16 aa    -0.794541        -1.34637         1.65490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21709577     iterations=     9 aa     -1.45728         2.11081        0.731638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23312284     iterations=    10 aa      1.18710        -1.11265         1.20463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47966737     iterations=     8 aa     0.294026        0.956193        0.744636    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70616343     iterations=    11 aa      1.00540       -0.416496        -1.77361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06521820     iterations=    10 aa    -0.358357        0.330740        -2.62296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26353885     iterations=    17 aa     -1.21405        0.719477       -0.951520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95513146     iterations=     9 aa     0.301378        0.570143        -1.79550    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70616343     iterations=    13 aa     0.783785        -2.48671         1.27021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07255336     iterations=     8 aa     -1.08901         1.51526        -1.83892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91008374     iterations=     7 aa     0.332574        -1.67193       -0.998080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47966737     iterations=     7 aa     0.686193        0.693822       -0.139558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02944819     iterations=    12 aa      1.28454        0.577690        0.525830E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28434508     iterations=    23 aa      1.40513        0.325694         1.78678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05036510     iterations=    10 aa    -0.517746E-01   -0.202152        -1.42108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33025199     iterations=    15 aa      1.69362        -2.41702        -1.45457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45652727     iterations=     8 aa     0.878634       -0.312103        0.596514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47966737     iterations=    32 aa     0.736474        0.643965       -0.272724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25145212     iterations=     7 aa     -1.19642       -0.751162         1.60473    
guidesymopt> BEST orientation guidesym value     -20.70616343     for aa      1.005401704       -0.4164963912        -1.773613164     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7202929     RMS=    0.4838103282E-02
guidesymcheck> mean and sd:         0.5031216235        0.4167104815 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4866751872        0.4231190666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.2228724667        2.6062760985       -3.4017527928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3958 E=    -120.116959656747     steps=   81 RMS= 0.58789E-02 Markov E=    -121.720292881522     t=      248.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3959 E=    -119.147386713882     steps=   89 RMS= 0.75502E-02 Markov E=    -121.720292881522     t=      248.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3960 E=    -121.720069025577     steps=   64 RMS= 0.65702E-02 Markov E=    -121.720292881522     t=      248.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3961 E=    -119.129286215914     steps=   96 RMS= 0.72360E-02 Markov E=    -121.720069025577     t=      248.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3962 E=    -121.283330336673     steps=   84 RMS= 0.73411E-02 Markov E=    -121.720069025577     t=      248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3963 E=    -121.373485440433     steps=   84 RMS= 0.77269E-02 Markov E=    -121.720069025577     t=      248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3964 E=    -120.867234906992     steps=  111 RMS= 0.77856E-02 Markov E=    -121.720069025577     t=      248.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3965 E=    -119.578231797808     steps=  102 RMS= 0.67091E-02 Markov E=    -121.720069025577     t=      248.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3966 E=    -121.030233088889     steps=  198 RMS= 0.63465E-02 Markov E=    -121.720069025577     t=      248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3967 E=    -121.719586031685     steps=   77 RMS= 0.69355E-02 Markov E=    -121.720069025577     t=      248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.6777305        -121.6595849    
 Qu       3968 E=    -121.677730513979     steps=   77 RMS= 0.67556E-02 Markov E=    -121.719586031685     t=      248.8
guidesymopt> initial guidesym value for identity orientation=    -19.77946360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44691604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44691604     iterations=    15 aa     0.282566        -2.14492       -0.686209    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44691604     iterations=     8 aa     0.218683         1.17478        -1.59465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24429409     iterations=    11 aa    -0.828615        -1.32660        -2.17146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39008381     iterations=    10 aa    -0.201504       -0.926102         1.00713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08450333     iterations=     9 aa     0.162462        -1.86630        -2.12894    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44691604     iterations=    27 aa     0.207054         1.17365        -1.57821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24429409     iterations=    17 aa     0.871130         2.07019        -1.40220    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74566301     iterations=    14 aa      1.54646        -2.34162         1.41976    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74566301     iterations=    13 aa     0.982554       -0.601842        -2.05929    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74566301     iterations=    21 aa     -1.41241         1.07220         3.30254    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74566301     iterations=    13 aa     -1.89481         1.83751        -1.30300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14800993     iterations=    12 aa      1.54509        0.644633        0.627729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19370222     iterations=    12 aa     0.148747        -2.27477        -1.28008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12164059     iterations=     8 aa    -0.356583       -0.340887E-01   -0.953493    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74566301     iterations=    22 aa    -0.449357         1.18470         2.44539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11927039     iterations=     5 aa     0.302032        -1.79772        0.187756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09395901     iterations=    17 aa    -0.271794        -1.66464       -0.102740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17921775     iterations=     7 aa     -2.02141       -0.235915        -2.18813    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74566301     iterations=    10 aa     0.938604       -0.784936        -2.31439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11382222     iterations=     8 aa     -1.20295         2.69755       -0.581147E-03
guidesymopt> BEST orientation guidesym value     -20.74566301     for aa      1.546463649        -2.341624553         1.419759965     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.6777305     RMS=    0.6755612865E-02
guidesymcheck> mean and sd:         0.4838181581        0.4575298217 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.8956661462        1.8956661462       -3.4355383181
      33        2.5125333429        2.5125333429       -3.3347202183
guidesymcheck> suggest replacing atom       33 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3969 E=     -120.3990568114 steps=   89 RMS= 0.72192E-02                               t=      248.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3970 E=     -120.0682386827 steps=   92 RMS= 0.70896E-02                               t=      249.0
guidesymcheck> mean and sd:         0.4914771053        0.4712041986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.8718317655        2.9212743926       -3.7171786914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3971 E=    -119.661405220514     steps=  104 RMS= 0.72511E-02 Markov E=    -121.677730513979     t=      249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3972 E=    -121.677761599848     steps=   58 RMS= 0.74186E-02 Markov E=    -121.677730513979     t=      249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3973 E=    -120.991335997028     steps=  111 RMS= 0.64563E-02 Markov E=    -121.677761599848     t=      249.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.6831656        -121.6777616    
 Qu       3974 E=    -121.683165574164     steps=   92 RMS= 0.50896E-02 Markov E=    -121.677761599848     t=      249.2
guidesymopt> initial guidesym value for identity orientation=    -19.68639657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45166651    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35313907     iterations=    13 aa     -1.10962       -0.386974         1.99283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96435215     iterations=    15 aa     -1.42870       -0.895075         1.90740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27156719     iterations=    15 aa    -0.982411         1.24511         1.18670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45166651     iterations=    10 aa     0.907405       -0.276926        0.713946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27156719     iterations=    11 aa    -0.486781        -1.61331       -0.332623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45166651     iterations=     8 aa     0.648183       -0.665171       -0.216279    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45166651     iterations=    16 aa     0.842544         1.19244         2.91554    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46053277     iterations=    12 aa     0.779958        0.332505       -0.794944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35313907     iterations=    15 aa      1.81150        -1.21457        0.197061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03349932     iterations=    17 aa     -1.89003       -0.942489        -1.98807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26994523     iterations=    14 aa     0.982264        -1.05788         2.44772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00289159     iterations=     7 aa     0.354664       -0.642540        -1.27417    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.46053277     iterations=    12 aa     0.750876        0.378939       -0.673981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34986862     iterations=     7 aa     0.209220         1.02075        0.499691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33609390     iterations=    10 aa      1.16505        -2.27231       -0.631929    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46053277     iterations=    16 aa      1.00642        -2.40639         1.03666    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.46053277     iterations=    15 aa     -2.50040        0.436686       -0.932341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34986862     iterations=     6 aa    -0.281609         1.08379         1.32143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03349932     iterations=    19 aa     -1.37466        0.888269         1.11535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95549689     iterations=    13 aa     0.114523E-01     2.28148        -1.98249    
guidesymopt> BEST orientation guidesym value     -20.46053277     for aa     0.7508763450        0.3789392551       -0.6739811250     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6831656     RMS=    0.5089628746E-02
guidesymcheck> mean and sd:         0.4949252537        0.3706593086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1832239493        2.1832239493       -3.4081302290
guidesymcheck> mean and sd:         0.5160410561        0.3948280682 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.7140269809        3.8972509302       -3.4081302290
      19        2.3764683890        3.2363390887       -3.9159706517
guidesymcheck> suggest replacing atom       19 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3975 E=     -121.6387540522 steps=   62 RMS= 0.64441E-02                               t=      249.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       3976 E=     -120.4681710788 steps=   65 RMS= 0.78930E-02                               t=      249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3977 E=    -120.693927218724     steps=   92 RMS= 0.71966E-02 Markov E=    -121.683165574164     t=      249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3978 E=    -118.677651447514     steps=  110 RMS= 0.68614E-02 Markov E=    -121.683165574164     t=      249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3979 E=    -120.404889618025     steps=  122 RMS= 0.71273E-02 Markov E=    -121.683165574164     t=      249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3980 E=    -121.380439588295     steps=   65 RMS= 0.53152E-02 Markov E=    -121.683165574164     t=      249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3981 E=    -120.637116179155     steps=   92 RMS= 0.67822E-02 Markov E=    -121.683165574164     t=      249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3982 E=    -120.369124315108     steps=   95 RMS= 0.69298E-02 Markov E=    -121.683165574164     t=      249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3983 E=    -120.775747134557     steps=   70 RMS= 0.75281E-02 Markov E=    -121.683165574164     t=      249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3984 E=    -119.894329960348     steps=  130 RMS= 0.66659E-02 Markov E=    -121.683165574164     t=      249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3985 E=    -120.885166242201     steps=   80 RMS= 0.69831E-02 Markov E=    -121.683165574164     t=      249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3986 E=    -121.167592054889     steps=   95 RMS= 0.74858E-02 Markov E=    -121.683165574164     t=      249.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3987 E=    -120.720481223422     steps=   83 RMS= 0.49365E-02 Markov E=    -121.683165574164     t=      249.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3988 E=    -120.445203491700     steps=   73 RMS= 0.62497E-02 Markov E=    -121.683165574164     t=      249.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3989 E=    -119.647260039213     steps=  138 RMS= 0.68900E-02 Markov E=    -121.683165574164     t=      250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3990 E=    -120.655236272213     steps=   82 RMS= 0.78719E-02 Markov E=    -121.683165574164     t=      250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3991 E=    -120.780150690708     steps=   83 RMS= 0.69119E-02 Markov E=    -121.683165574164     t=      250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3992 E=    -121.226264618917     steps=   82 RMS= 0.69805E-02 Markov E=    -121.683165574164     t=      250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3993 E=    -119.206899049700     steps=   95 RMS= 0.61627E-02 Markov E=    -121.683165574164     t=      250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3994 E=    -120.646472981143     steps=   77 RMS= 0.66169E-02 Markov E=    -121.683165574164     t=      250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3995 E=    -120.773296430560     steps=  114 RMS= 0.60236E-02 Markov E=    -121.683165574164     t=      250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3996 E=    -120.202799642047     steps=   75 RMS= 0.64794E-02 Markov E=    -121.683165574164     t=      250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3997 E=    -120.550572540507     steps=   96 RMS= 0.54914E-02 Markov E=    -121.683165574164     t=      250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3998 E=    -120.416703697659     steps=  114 RMS= 0.46312E-02 Markov E=    -121.683165574164     t=      250.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       3999 E=    -119.446096678593     steps=   88 RMS= 0.71357E-02 Markov E=    -121.683165574164     t=      250.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4000 E=    -121.239990590253     steps=  100 RMS= 0.79351E-02 Markov E=    -121.683165574164     t=      250.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4001 E=    -120.142694989758     steps=  148 RMS= 0.50965E-02 Markov E=    -121.683165574164     t=      250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4002 E=    -120.287806094620     steps=  105 RMS= 0.69502E-02 Markov E=    -121.683165574164     t=      250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4003 E=    -120.325493614865     steps=  136 RMS= 0.59139E-02 Markov E=    -121.683165574164     t=      250.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4004 E=    -119.951246257117     steps=  109 RMS= 0.56537E-02 Markov E=    -121.683165574164     t=      250.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4005 E=    -121.351896347309     steps=   78 RMS= 0.49057E-02 Markov E=    -121.683165574164     t=      250.9
guidesymopt> initial guidesym value for identity orientation=    -20.06696640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40537518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40537518     iterations=     9 aa    -0.670564        0.649796E-01    0.436800    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44889226     iterations=     9 aa     -1.16032        0.486689       -0.154381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32804430     iterations=     9 aa      2.75392        0.726540       -0.589190    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50022462     iterations=    13 aa     -1.09836        -1.37576       -0.961538    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55736164     iterations=    14 aa     0.281867        -2.27783       -0.736849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50022462     iterations=    14 aa     -1.51782        -1.08480        -1.35052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21856605     iterations=    17 aa     -1.47947        0.744747        -1.07611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40537518     iterations=     8 aa    -0.680980       -0.146121E-01    0.663771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50022462     iterations=     7 aa    -0.283271        -1.64602       -0.213550    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50022462     iterations=    14 aa    -0.978439         1.24152         1.11571    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55736164     iterations=     8 aa      2.17893       -0.569939        0.573536    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55736164     iterations=    13 aa     -1.17429        -2.29266        -1.26575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42160048     iterations=    15 aa     0.762988        -1.14812         2.23161    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64617462     iterations=    15 aa    -0.307669         2.29042       -0.771445    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82465952     iterations=    20 aa     -1.61403         2.28267        -1.38470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59304848     iterations=    12 aa      1.07782         1.56859         3.10982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59304848     iterations=    17 aa     -1.78577         1.11934        0.406544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21856605     iterations=     7 aa     -1.25428       -0.981437        0.692203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64617462     iterations=    20 aa    -0.713800E-01    -1.07780        -1.66645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59304848     iterations=    12 aa      1.62818         1.96029        -1.46245    
guidesymopt> BEST orientation guidesym value     -20.82465952     for aa     -1.614030647         2.282674652        -1.384703337     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3518963     RMS=    0.4905670400E-02
guidesymcheck> mean and sd:         0.4782559738        0.3790003726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6637005087        1.6637005087       -3.5642549394
guidesymcheck> mean and sd:         0.5151020069        0.4559666799 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.3584417332        3.6266868357       -3.8447227701
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4006 E=    -120.480604343292     steps=  178 RMS= 0.77229E-02 Markov E=    -121.351896347309     t=      251.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4007 E=    -121.380482383493     steps=   87 RMS= 0.40368E-02 Markov E=    -121.351896347309     t=      251.1
guidesymopt> initial guidesym value for identity orientation=    -20.12172436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30136524    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62053555     iterations=    21 aa     -2.21045        0.462400        0.677728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42571340     iterations=    10 aa    -0.748325        -2.42523        -1.84174    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95742945     iterations=    13 aa    -0.664160         1.15763         2.70260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07286729     iterations=    10 aa     -1.30102       -0.865299       -0.510676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49107219     iterations=    11 aa      2.07509        0.497362       -0.760963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81478921     iterations=    14 aa     -1.09166        -2.04959        0.293936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62053555     iterations=    15 aa    -0.438685         2.20218       -0.627128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81478921     iterations=    18 aa     -2.47436        0.414465       -0.914052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49107219     iterations=     8 aa      1.63932         1.23676       -0.263218    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95742945     iterations=    11 aa     0.837770        0.378800       -0.310749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60920200     iterations=     8 aa     -1.04330       -0.927193         2.71650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30136524     iterations=    15 aa    -0.314552       -0.142206        -2.84309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06794280     iterations=     8 aa      1.67600        -1.09336         1.00103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43544655     iterations=    20 aa      2.41180        0.912175        0.565663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60920200     iterations=     9 aa      1.68804        -1.40400        0.113932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42571340     iterations=     7 aa    -0.700646         1.16352        -1.24064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28519624     iterations=    11 aa      2.72030        -1.45230        -1.22386    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95742945     iterations=    14 aa     -1.99951       -0.987684       -0.145781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81478921     iterations=     9 aa      1.34023        -2.32884         1.15229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49107219     iterations=    17 aa     -1.49315         2.00840         1.49520    
guidesymopt> BEST orientation guidesym value     -20.95742945     for aa     0.8377698299        0.3787998703       -0.3107487002     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3804824     RMS=    0.4036778677E-02
guidesymcheck> mean and sd:         0.5060610744        0.4591386388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2333587671        2.2333587671       -3.8547422304
guidesymcheck> mean and sd:         0.4709494965        0.3843407575 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6699991151        3.0953429489       -3.6001414339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4008 E=    -120.895831076368     steps=   75 RMS= 0.66876E-02 Markov E=    -121.380482383493     t=      251.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4009 E=    -121.019212426229     steps=  195 RMS= 0.61645E-02 Markov E=    -121.380482383493     t=      251.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4010 E=    -121.016055216450     steps=   83 RMS= 0.78313E-02 Markov E=    -121.380482383493     t=      251.4
guidesymopt> initial guidesym value for identity orientation=    -20.13364016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68727807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41941779     iterations=    11 aa     0.508221       -0.326915         2.49471    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75563013     iterations=    11 aa      1.62750         1.18930       -0.266914    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77006108     iterations=    11 aa     -1.05842       -0.150447         1.57062    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17745326     iterations=    14 aa      1.50215         1.38152        0.835863    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77006108     iterations=     8 aa    -0.608259        0.735942       -0.302285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41941779     iterations=     7 aa    -0.564568       -0.842025E-01    -2.24450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05670935     iterations=     9 aa     0.374871        0.923471        -1.11107    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04795745     iterations=    11 aa     0.446105        -2.50270         1.13218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77006108     iterations=    13 aa      2.26582         1.07676         1.18394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77006108     iterations=    13 aa      1.91713         1.97034         1.41298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77006108     iterations=    10 aa     0.443797        -2.24673       -0.722217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75563013     iterations=     9 aa      1.49416         1.34203       -0.138511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68727807     iterations=    15 aa    -0.781354        -1.10112        -2.58669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20681690     iterations=    12 aa    -0.370008         1.79863         2.22627    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04795745     iterations=    18 aa     -1.95985        -1.07680       -0.101507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38396259     iterations=    13 aa    -0.113456       -0.200013        -2.80706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54433638     iterations=    17 aa     -2.36762       -0.292782E-01    -2.11777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68727807     iterations=    21 aa    -0.826677         2.07270       -0.500641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54433638     iterations=    13 aa    -0.174958        -1.67723       -0.214473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75563013     iterations=    12 aa      1.52667         1.30695       -0.168900    
guidesymopt> BEST orientation guidesym value     -21.04795745     for aa     0.4461054819        -2.502697560         1.132178156     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0160552     RMS=    0.7831268612E-02
guidesymcheck> mean and sd:         0.4560676392        0.3820684475 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.7454370650        1.7454370650       -3.5269862610
      38        1.7828039701        1.7828039701       -3.4213760600
guidesymcheck> suggest replacing atom       38 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4011 E=     -121.0196548306 steps=   54 RMS= 0.76885E-02                               t=      251.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4012 E=     -120.6521753917 steps=   84 RMS= 0.64544E-02                               t=      251.5
guidesymcheck> mean and sd:         0.4985100256        0.4532981546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.1654022933        3.4221107866       -3.8349039778
guidesymcheck> new minimum improves the energy from     -121.0160552     to     -121.0196548    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4013 E=    -119.534781125284     steps=  118 RMS= 0.76693E-02 Markov E=    -121.019654830577     t=      251.5
guidesymopt> initial guidesym value for identity orientation=    -20.13134946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70960282    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75964612     iterations=     9 aa     -1.27790        0.890141        -2.50836    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76907035     iterations=    16 aa    -0.929036        0.296928        0.729776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70960282     iterations=    11 aa     -1.97071         1.00435        0.350676    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39983999     iterations=    17 aa     -2.96546        0.427995        0.116526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28657827     iterations=    14 aa      2.14521       -0.188556         1.12103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23975579     iterations=    21 aa    -0.738955       -0.521102        0.849863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13353493     iterations=     8 aa      1.89327       -0.872956         2.13997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36465849     iterations=    10 aa    -0.947136        -1.22844        0.940669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75964612     iterations=    12 aa      1.74482         1.08718       -0.367592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54280417     iterations=    24 aa     0.163235        -1.67783        0.109443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39983999     iterations=     7 aa     0.171737        0.142602         2.65835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70960282     iterations=    11 aa     -2.20990        0.487232        0.626442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54280417     iterations=    10 aa      1.59646        0.753559        -1.80917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55941506     iterations=    10 aa    -0.319363        -2.38239        -1.78120    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76907035     iterations=     9 aa      2.33303        0.391110        0.932730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75964612     iterations=    18 aa     -1.11856       -0.318662        -1.02301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75964612     iterations=     8 aa    -0.667407       -0.882664        0.129303    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76907035     iterations=    10 aa     -1.03737       -0.362383E-01     1.35838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31113587     iterations=     8 aa      1.79172         2.06475        0.429111E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30241063     iterations=     8 aa    -0.573863         2.21151        0.476166E-01
guidesymopt> BEST orientation guidesym value     -20.76907035     for aa     -1.037373558       -0.3623833813E-01     1.358377622     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0196548     RMS=    0.7669261571E-02
guidesymcheck> mean and sd:         0.4867870202        0.3810117858 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.8230522756        1.8230522756       -3.6811316466
      38        1.9982049718        1.9982049718       -3.7923759436
guidesymcheck> suggest replacing atom       38 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4014 E=     -119.5184225234 steps=   78 RMS= 0.66251E-02                               t=      251.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4015 E=     -119.5517466698 steps=   93 RMS= 0.75648E-02                               t=      251.7
guidesymcheck> mean and sd:         0.4883176717        0.3549652290 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6808383081        3.6790432799       -3.8247156787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4016 E=    -119.127088843549     steps=  149 RMS= 0.66192E-02 Markov E=    -121.019654830577     t=      251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4017 E=    -120.115402579271     steps=  100 RMS= 0.79208E-02 Markov E=    -121.019654830577     t=      251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4018 E=    -120.823972184492     steps=   92 RMS= 0.68612E-02 Markov E=    -121.019654830577     t=      251.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4019 E=    -119.332931088235     steps=  134 RMS= 0.73034E-02 Markov E=    -121.019654830577     t=      252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4020 E=    -121.009938440415     steps=   64 RMS= 0.61635E-02 Markov E=    -121.019654830577     t=      252.0
guidesymopt> initial guidesym value for identity orientation=    -20.16981792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34462065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47253598     iterations=    13 aa    -0.653387        -1.66998         2.40244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00867867     iterations=     6 aa      1.41412        0.202181       -0.400003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35129092     iterations=    14 aa     -2.57061       -0.389623         1.05003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46396635     iterations=    12 aa      1.80143         2.02498       -0.323032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35741884     iterations=    13 aa     -1.26545       -0.162320       -0.959794    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70956659     iterations=    13 aa     -2.36462         1.16008        -1.18128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36716988     iterations=     7 aa    -0.523368        0.490758       -0.712245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20176462     iterations=    16 aa     -2.62378        0.713389E-01    0.511988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44868765     iterations=    11 aa     0.372031       -0.239042E-01     2.50137    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70956659     iterations=    13 aa     -2.17744       -0.776122       -0.490823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37627526     iterations=     9 aa    -0.878645         1.17161       -0.676148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55890994     iterations=    12 aa      1.82758       -0.739766         3.14337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69371479     iterations=    11 aa     0.175704         1.14578        -1.61238    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88570012     iterations=    13 aa     -2.14150       -0.657004       -0.332226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35829955     iterations=    12 aa     -2.30775        0.102546        0.686815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17113557     iterations=    10 aa     -3.11922        -1.34808       -0.266108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35129092     iterations=    15 aa     -2.57221       -0.666590         1.11772    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37627526     iterations=     8 aa      1.79270        0.422161         1.08514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36716988     iterations=    13 aa      1.77566         2.11977        0.961845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36716988     iterations=    12 aa    -0.722495       -0.231116         1.32121    
guidesymopt> BEST orientation guidesym value     -20.88570012     for aa     -2.141504368       -0.6570038091       -0.3322263743     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0099384     RMS=    0.6163512486E-02
guidesymcheck> mean and sd:         0.4584807965        0.3700777803 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4594505691        0.3732031827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7652324054        2.8024769079       -3.6566120901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4021 E=    -120.049894561040     steps=  154 RMS= 0.65519E-02 Markov E=    -121.009938440415     t=      252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4022 E=    -120.272008727003     steps=   79 RMS= 0.73667E-02 Markov E=    -121.009938440415     t=      252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4023 E=    -121.416842401641     steps=   89 RMS= 0.71620E-02 Markov E=    -121.009938440415     t=      252.2
guidesymopt> initial guidesym value for identity orientation=    -20.04696665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24439163    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83374406     iterations=    14 aa     -1.68659        -1.46716        0.134175    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83374406     iterations=    19 aa      2.42172        -1.91871         1.43964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11722519     iterations=    10 aa     0.708877        0.487728E-01     2.12680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11931167     iterations=    14 aa      1.60653       -0.305477E-01   -0.357545E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09795832     iterations=     9 aa     0.408919       -0.819460        -1.19252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09795832     iterations=     9 aa     0.229645E-01    -1.03783        -2.00019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33931514     iterations=    13 aa     -1.24538        0.193878        0.325135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07173336     iterations=     8 aa     -1.44139        0.455189        -1.67078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32962552     iterations=    10 aa     0.155999         1.14492        -1.55782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32962552     iterations=    18 aa      1.68357        -1.29221        0.223046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32962552     iterations=    16 aa    -0.311427         1.01024       -0.780750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32962552     iterations=     9 aa    -0.154882E-01     1.11272        -1.29304    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83374406     iterations=    12 aa    -0.821800        -2.16677        0.654119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28480266     iterations=    12 aa      1.81569        -2.80741       -0.111121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32962552     iterations=     7 aa    -0.935669        0.475464        0.675989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28480266     iterations=     7 aa     0.870039E-01   -0.196672        0.312260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02665445     iterations=     8 aa     -2.13592         1.19972        0.834372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09795832     iterations=    29 aa     0.665674       -0.552035       -0.417112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13765682     iterations=    18 aa    -0.257530E-01     1.69317        0.884749E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12965602     iterations=    14 aa      1.78807        0.576986        -1.89384    
guidesymopt> BEST orientation guidesym value     -20.83374406     for aa     -1.686590262        -1.467164086        0.1341747807     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4168424     RMS=    0.7162000004E-02
guidesymcheck> mean and sd:         0.4671905307        0.3966434416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9092682892        1.9092682892       -3.4645208013
guidesymcheck> mean and sd:         0.4541992935        0.3807398901 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4024 E=    -119.603107448611     steps=  114 RMS= 0.75862E-02 Markov E=    -121.416842401641     t=      252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4025 E=    -119.833902859741     steps=   84 RMS= 0.71348E-02 Markov E=    -121.416842401641     t=      252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4026 E=    -121.152371027370     steps=   77 RMS= 0.61925E-02 Markov E=    -121.416842401641     t=      252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4027 E=    -121.416667324331     steps=   53 RMS= 0.73891E-02 Markov E=    -121.416842401641     t=      252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4028 E=    -121.417047245022     steps=   56 RMS= 0.64233E-02 Markov E=    -121.416667324331     t=      252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4029 E=    -120.914586854821     steps=   95 RMS= 0.69489E-02 Markov E=    -121.417047245022     t=      252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4030 E=    -121.417106171595     steps=   53 RMS= 0.53066E-02 Markov E=    -121.417047245022     t=      252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4031 E=    -119.253942161664     steps=   80 RMS= 0.69069E-02 Markov E=    -121.417106171595     t=      252.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4032 E=    -120.946981450782     steps=   77 RMS= 0.75267E-02 Markov E=    -121.417106171595     t=      252.6
guidesymopt> initial guidesym value for identity orientation=    -20.17271154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28047526    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51913244     iterations=    14 aa    -0.452946        -1.03202        -1.76599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24431725     iterations=     7 aa      1.31282        0.162945       -0.931759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45272153     iterations=    11 aa    -0.396407        0.985040       -0.677112    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68699730     iterations=     7 aa     -1.26505        0.787670        -2.49292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31955338     iterations=    12 aa     0.591022         1.86537         1.60063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51913244     iterations=    23 aa     0.258340       -0.947799       -0.535013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48492368     iterations=    14 aa      1.24967         2.32658       -0.931356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64859511     iterations=     7 aa      1.14960       -0.579836        -2.31105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51913244     iterations=    17 aa     -2.15665        0.738560        0.758487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40096076     iterations=     9 aa      1.40843        0.954081         2.48382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64859511     iterations=     6 aa     -2.30353       -0.679243E-01   -0.877707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46792391     iterations=    13 aa     -1.67907       -0.896230        -1.61112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44674138     iterations=     9 aa     0.185292        -2.10852       -0.664267    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44674138     iterations=    10 aa      2.31705        0.417691         1.28932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00440258     iterations=     6 aa     0.902548       -0.867858        -1.77700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44674138     iterations=    10 aa    -0.982994        -2.10622        -1.23809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48492368     iterations=     8 aa     0.887613        0.136771E-01     1.86404    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35636879     iterations=     5 aa    -0.600202         2.21657       -0.897596E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30362636     iterations=     8 aa     0.192856       -0.181885         1.05366    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70365018     iterations=    16 aa     0.573287        -2.50138         1.15187    
guidesymopt> BEST orientation guidesym value     -20.70365018     for aa     0.5732869227        -2.501382561         1.151866697     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9469815     RMS=    0.7526654257E-02
guidesymcheck> mean and sd:         0.4886999443        0.4075212553 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8158898350        1.8158898350       -3.5637175704
      33        1.8912150378        1.8912150378       -3.2701355543
guidesymcheck> suggest replacing atom       33 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4033 E=     -120.3282549649 steps=   59 RMS= 0.72716E-02                               t=      252.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4034 E=     -118.9918572487 steps=   78 RMS= 0.79597E-02                               t=      252.8
guidesymcheck> mean and sd:         0.4843423098        0.4114617010 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.1530204353        3.7939387026       -3.5750027135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4035 E=    -120.089288118137     steps=  128 RMS= 0.70919E-02 Markov E=    -120.946981450782     t=      252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4036 E=    -120.538994353011     steps=  114 RMS= 0.49621E-02 Markov E=    -120.946981450782     t=      252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4037 E=    -120.063597171865     steps=   91 RMS= 0.56979E-02 Markov E=    -120.946981450782     t=      252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4038 E=    -120.480792259561     steps=   67 RMS= 0.78588E-02 Markov E=    -120.946981450782     t=      253.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4039 E=    -119.731104804149     steps=   75 RMS= 0.76285E-02 Markov E=    -120.946981450782     t=      253.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4040 E=    -120.753952621139     steps=   99 RMS= 0.63542E-02 Markov E=    -120.946981450782     t=      253.1
guidesymopt> initial guidesym value for identity orientation=    -19.71379662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20673598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07096427     iterations=     9 aa     -1.10265       -0.959520        0.969391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05276709     iterations=    12 aa     -1.07426        -1.48995         1.26492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12323109     iterations=     7 aa    -0.714108       -0.380603         2.12450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07096427     iterations=     8 aa      1.70220        0.421692        0.165317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04038840     iterations=     8 aa      1.48471       -0.145375         1.79965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16117147     iterations=    14 aa     0.702792         1.87386         1.74691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04368609     iterations=    20 aa    -0.388750        -1.48705        0.295864    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33424334     iterations=    11 aa      2.08190       -0.333830        0.632449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16117147     iterations=     7 aa    -0.171062        -2.36725        -2.20757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12323109     iterations=    10 aa      1.27402        -2.17270       -0.350308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12323109     iterations=    17 aa     0.231608         3.33512        0.971733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12699710     iterations=    19 aa      1.73131       -0.826534         1.64271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07096427     iterations=    15 aa     0.253884         2.18422         1.77999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20673598     iterations=     8 aa     0.873320       -0.351967        0.595339    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38728024     iterations=    12 aa    -0.902297        0.613597        0.503695    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.38728024     iterations=    11 aa      2.27282        0.160930         1.10675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17990824     iterations=     6 aa    -0.343453       -0.196102       -0.291721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05276709     iterations=    11 aa     -1.07341        -1.49091         1.26586    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.38728024     iterations=    16 aa    -0.933720        0.573689        0.586747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16117147     iterations=     7 aa     -1.41262        0.602603       -0.647733    
guidesymopt> BEST orientation guidesym value     -20.38728024     for aa    -0.9022965336        0.6135965408        0.5036946020     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7539526     RMS=    0.6354164151E-02
guidesymcheck> mean and sd:         0.5509991634        0.4006480255 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5494494866        0.4039259441 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4041 E=    -120.389081063585     steps=   70 RMS= 0.73225E-02 Markov E=    -120.753952621139     t=      253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4042 E=    -120.694775151164     steps=   78 RMS= 0.66820E-02 Markov E=    -120.753952621139     t=      253.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.84858108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63069751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99381268     iterations=     4 aa     0.568041        0.343677         1.51388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35795048     iterations=     9 aa     0.135777E-01    -1.57585         2.22293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95448215     iterations=    12 aa     0.634378        -2.46733         1.15522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10694788     iterations=    14 aa     0.115401       -0.176336        0.254113    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95448215     iterations=    17 aa     0.641074        -2.46711         1.15713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11167897     iterations=    14 aa     0.682805        0.806788       -0.768378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44051700     iterations=    21 aa     -2.50991        -1.00419         1.06850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98630642     iterations=     8 aa    -0.652941         1.72863         2.45382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06565871     iterations=     8 aa    -0.154132        0.111418       -0.919478    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95448215     iterations=    12 aa     0.850187        0.360485       -0.462796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11167897     iterations=    10 aa     -1.48802        -1.57417       -0.562491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67094377     iterations=    20 aa      1.04733        -1.82163       -0.257540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44232662     iterations=    12 aa     0.431072         2.21985       -0.763399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44232662     iterations=    25 aa    -0.457855        -1.02676        -1.64640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44232662     iterations=    14 aa     -2.18898        0.691032        0.866136    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95448215     iterations=    15 aa     0.153638        -2.44493         1.00327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40078126     iterations=    11 aa     0.793763       -0.369553         1.38591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67094377     iterations=    12 aa    -0.989965        0.432577        0.766722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35795048     iterations=     9 aa     -1.21652        0.156588E-01   -0.481537    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44051700     iterations=    21 aa     -2.42154        0.435980        0.659250    
guidesymopt> BEST orientation guidesym value     -20.95448215     for aa     0.6410737652        -2.467110696         1.157132352     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6947752     RMS=    0.6681950643E-02
guidesymcheck> mean and sd:         0.4231431978        0.3264912231 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5434220195        1.5434220195       -3.5604694597
guidesymcheck> mean and sd:         0.4363036703        0.3618846241 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7573053018        2.7514875696       -3.7624572350
       2        1.7627698050        2.0985857106       -3.0681227077
guidesymcheck> suggest replacing atom        2 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4043 E=     -119.6738956063 steps=   79 RMS= 0.63403E-02                               t=      253.3
guidesymcheck> suggest replacing atom       44 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4044 E=     -120.6945478985 steps=   38 RMS= 0.52433E-02                               t=      253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4045 E=    -119.846342008273     steps=  102 RMS= 0.61787E-02 Markov E=    -120.694775151164     t=      253.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4046 E=    -119.643437238694     steps=  108 RMS= 0.78213E-02 Markov E=    -120.694775151164     t=      253.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4047 E=    -120.693960399695     steps=  109 RMS= 0.72996E-02 Markov E=    -120.694775151164     t=      253.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4048 E=    -120.821475388294     steps=   91 RMS= 0.66686E-02 Markov E=    -120.693960399695     t=      253.5
guidesymopt> initial guidesym value for identity orientation=    -19.80810064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44778850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20147802     iterations=    23 aa     0.658776         2.79539        0.352200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33900949     iterations=    18 aa     -2.06948        -2.29243         1.56088    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93446364     iterations=    14 aa     0.624918        0.671092        0.318723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24152145     iterations=    13 aa      1.90567        -1.42484        0.201373E-03
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01136181     iterations=     9 aa    -0.282517         1.02074         1.04628    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93446364     iterations=    16 aa     0.380699        0.871510        0.944675    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93446364     iterations=    19 aa      1.62517        -2.27634         1.37257    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93446364     iterations=    14 aa      1.00504       -0.214712        -1.58640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04856146     iterations=    10 aa     -2.55751        -1.85376       -0.265526    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93446364     iterations=    25 aa    -0.332481        -2.34379        0.817648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33900949     iterations=    10 aa     0.615691         2.20849       -0.852790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44731140     iterations=    13 aa      1.10273         1.07579        -2.66663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25363156     iterations=    17 aa     -1.38626       -0.410373        0.457428    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93446364     iterations=    17 aa    -0.101913         1.07374         1.86724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33900949     iterations=     8 aa     -2.50044       -0.797000         1.38394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99475779     iterations=     4 aa      1.49157        0.354100        -1.90555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25363156     iterations=    13 aa      1.25480        -1.40269        -1.22810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25363156     iterations=    12 aa      1.15369        -1.53508        -1.34219    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93446364     iterations=    21 aa     -1.81828        -1.28941       -0.357766E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44731140     iterations=    12 aa     -1.21432       -0.769495         2.45306    
guidesymopt> BEST orientation guidesym value     -20.93446364     for aa      1.625169990        -2.276342456         1.372573433     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8214754     RMS=    0.6668590352E-02
guidesymcheck> mean and sd:         0.4250345594        0.3365048001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7546119331        1.7546119331       -3.6842117521
guidesymcheck> mean and sd:         0.4231383757        0.3271381311 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5812219505        2.4918623306       -3.7661240635
       2        1.5946240063        2.0114045779       -3.1684263495
guidesymcheck> suggest replacing atom        2 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4049 E=     -120.7295587055 steps=  122 RMS= 0.75192E-02                               t=      253.6
guidesymcheck> suggest replacing atom       44 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4050 E=     -120.8218220563 steps=   39 RMS= 0.72466E-02                               t=      253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4051 E=    -119.298030595722     steps=   78 RMS= 0.75958E-02 Markov E=    -120.821475388294     t=      253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4052 E=    -119.068823094864     steps=   69 RMS= 0.61444E-02 Markov E=    -120.821475388294     t=      253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4053 E=    -119.777787740858     steps=  111 RMS= 0.61835E-02 Markov E=    -120.821475388294     t=      253.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4054 E=    -120.930142617272     steps=   91 RMS= 0.74119E-02 Markov E=    -120.821475388294     t=      253.9
guidesymopt> initial guidesym value for identity orientation=    -19.95409869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72479519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39677656     iterations=     7 aa    -0.636815         1.00631        0.517422E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18346762     iterations=    10 aa     0.565282       -0.124204        0.318960E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37466134     iterations=    12 aa      1.72645       -0.337051         1.99709    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94741120     iterations=    18 aa    -0.601484         1.05010         2.36092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25430761     iterations=     5 aa     -1.07544        0.181666        -2.73213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94268916     iterations=    10 aa     0.936118       -0.854261        -2.55014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45222379     iterations=    11 aa     -1.05153         1.87119       -0.417518E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94268916     iterations=    14 aa    -0.456221         1.11103         2.35579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21200098     iterations=     7 aa    -0.144272        0.978657E-01   -0.549700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94268916     iterations=    17 aa     0.447683        -2.46125         1.08376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50687988     iterations=     9 aa      1.21854        0.778512         2.40677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38621914     iterations=    11 aa    -0.936406         1.33001        -1.53647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94268916     iterations=    24 aa     -2.11242       -0.779960       -0.340566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50687988     iterations=    12 aa     -1.99643        0.727547        0.554678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42412187     iterations=     6 aa    -0.791448       -0.470290E-01     1.30525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45894956     iterations=    11 aa    -0.798898E-01    -2.21801       -0.924774    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94741120     iterations=    21 aa     -2.03904       -0.957498       -0.385710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72479519     iterations=    17 aa     -1.00615       -0.444535       -0.909675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72479519     iterations=     5 aa     -1.31508         2.06396         1.34170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42412187     iterations=    11 aa    -0.725672E-01    -2.60481       -0.828087    
guidesymopt> BEST orientation guidesym value     -20.94741120     for aa     -2.039038751       -0.9574983230       -0.3857102617     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9301426     RMS=    0.7411935771E-02
guidesymcheck> mean and sd:         0.4456481638        0.3422214392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5732241413        1.5732241413       -3.8006499689
guidesymcheck> mean and sd:         0.4469326516        0.3438911517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6884446211        1.7334687441       -3.2405730763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4055 E=    -119.845561764827     steps=  155 RMS= 0.72598E-02 Markov E=    -120.930142617272     t=      254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4056 E=    -120.929744082464     steps=   89 RMS= 0.77693E-02 Markov E=    -120.930142617272     t=      254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4057 E=    -119.536672915015     steps=   74 RMS= 0.66254E-02 Markov E=    -120.929744082464     t=      254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4058 E=    -120.110449253221     steps=   93 RMS= 0.66751E-02 Markov E=    -120.929744082464     t=      254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4059 E=    -119.157112615588     steps=  106 RMS= 0.50891E-02 Markov E=    -120.929744082464     t=      254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4060 E=    -118.965489146914     steps=  120 RMS= 0.77708E-02 Markov E=    -120.929744082464     t=      254.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4061 E=    -120.574594146161     steps=   93 RMS= 0.75618E-02 Markov E=    -120.929744082464     t=      254.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4062 E=    -118.704643535197     steps=   74 RMS= 0.50063E-02 Markov E=    -120.929744082464     t=      254.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4063 E=    -119.305343448658     steps=   75 RMS= 0.62995E-02 Markov E=    -120.929744082464     t=      254.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4064 E=    -120.411569996571     steps=  173 RMS= 0.76630E-02 Markov E=    -120.929744082464     t=      254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4065 E=    -120.172328933356     steps=   76 RMS= 0.71224E-02 Markov E=    -120.929744082464     t=      254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4066 E=    -120.505270546723     steps=   58 RMS= 0.69186E-02 Markov E=    -120.929744082464     t=      254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4067 E=    -120.386775449160     steps=   88 RMS= 0.70761E-02 Markov E=    -120.929744082464     t=      254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4068 E=    -119.837404980525     steps=   97 RMS= 0.61428E-02 Markov E=    -120.929744082464     t=      254.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4069 E=    -120.842486173277     steps=   84 RMS= 0.79328E-02 Markov E=    -120.929744082464     t=      254.7
guidesymopt> initial guidesym value for identity orientation=    -19.91058082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41462337    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41555225     iterations=    10 aa    -0.823476       -0.816065        -2.67530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17176670     iterations=    12 aa     0.647636       -0.283654       -0.306516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90563310     iterations=     8 aa      1.57696         1.19501        0.876860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13489117     iterations=    14 aa      2.60023         1.02860       -0.101212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35219496     iterations=     7 aa     -1.06366        0.603525        -2.30455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99257068     iterations=    11 aa    -0.285688        -2.84485       -0.227333    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41462337     iterations=    11 aa     -1.96278         1.04532        0.470335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14607178     iterations=    12 aa      1.27929         1.65559        0.743590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41006780     iterations=    12 aa      1.89862        -1.03557        0.103288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94838910     iterations=    11 aa     -1.63240         2.13889        0.858295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94838910     iterations=     6 aa    -0.596584       -0.411473        -1.02108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00000972     iterations=    18 aa    -0.206361        0.824804E-01   -0.589972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35219496     iterations=     6 aa     -1.25160         2.29547         1.28247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07275619     iterations=     9 aa      1.09847         1.64636        0.891181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90048225     iterations=    20 aa     0.135070         1.72886        -1.59312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15564059     iterations=    14 aa     0.188679        0.360230E-01     2.11109    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.44991413     iterations=    18 aa     -1.18764       -0.965105E-01     1.73481    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77974916     iterations=    11 aa    -0.395050         1.10408         2.17492    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77974916     iterations=    13 aa     -2.25392       -0.364430       -0.608277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20661572     iterations=    12 aa     -2.81810       -0.439582       -0.374551    
guidesymopt> BEST orientation guidesym value     -20.77974916     for aa    -0.3950499757         1.104084301         2.174921285     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8424862     RMS=    0.7932817908E-02
guidesymcheck> mean and sd:         0.4474525808        0.3444875972 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6363152940        1.6363152940       -3.0369562029
      25        1.7521797690        1.7521797690       -3.7400561294
guidesymcheck> suggest replacing atom       25 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4070 E=     -119.4950079958 steps=   68 RMS= 0.68843E-02                               t=      254.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4071 E=     -119.9832451390 steps=   79 RMS= 0.39814E-02                               t=      254.8
guidesymcheck> mean and sd:         0.4455984242        0.3590411896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0385073607        2.1833067194       -3.5912943918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4072 E=    -119.364398209655     steps=   88 RMS= 0.63399E-02 Markov E=    -120.842486173277     t=      254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4073 E=    -120.089294016886     steps=   55 RMS= 0.70662E-02 Markov E=    -120.842486173277     t=      254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4074 E=    -120.108760411633     steps=  121 RMS= 0.73227E-02 Markov E=    -120.842486173277     t=      255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4075 E=    -120.793538160379     steps=   81 RMS= 0.70551E-02 Markov E=    -120.842486173277     t=      255.0
guidesymopt> initial guidesym value for identity orientation=    -19.93084098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54340369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37352993     iterations=    11 aa    -0.284354        -1.31553         1.76568    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54340369     iterations=     8 aa    -0.293110       -0.959294        0.807115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12274903     iterations=    11 aa     0.297466        -1.12034        -1.72903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24441545     iterations=     8 aa     0.766091        0.230232         2.50402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24441545     iterations=    10 aa     0.321137       -0.503948        0.131679E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93560882     iterations=     7 aa     -1.78146         2.16469        -1.37310    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93560882     iterations=    14 aa     -1.52314        -1.63682        0.169542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07420492     iterations=     8 aa     0.440336E-01    -2.15595        0.354589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11411480     iterations=     9 aa      1.01905        -2.69354       -0.112883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09702015     iterations=     9 aa     0.271170        -1.55953        0.968968    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93560882     iterations=    14 aa     0.970032       -0.712811        -2.36736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56138465     iterations=    18 aa    -0.917237        0.285552         1.00099    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93560882     iterations=    15 aa     0.574561        0.716795        0.425923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49055007     iterations=    21 aa     -1.39134        -2.90187         1.54609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13839063     iterations=     8 aa      3.19058        0.998625E-02   -0.344354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49055007     iterations=    12 aa     -2.37806       -0.178062         1.07038    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93560882     iterations=     9 aa    -0.410922        -2.31478        0.767348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51690535     iterations=     9 aa      1.45291        0.988405        -1.48919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24720985     iterations=    11 aa    -0.602661        -1.79354        0.758800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17643779     iterations=     8 aa     0.917058E-01     1.65187        -2.21203    
guidesymopt> BEST orientation guidesym value     -20.93560882     for aa     -1.781462131         2.164686146        -1.373103205     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7935382     RMS=    0.7055147981E-02
guidesymcheck> mean and sd:         0.4293110117        0.3383612581 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4985346741        1.4985346741       -3.4837899340
      60        1.8522943690        1.8522943690       -3.7497498830
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4076 E=     -120.6231823372 steps=  123 RMS= 0.78724E-02                               t=      255.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4077 E=     -119.6581449149 steps=   63 RMS= 0.69463E-02                               t=      255.2
guidesymcheck> mean and sd:         0.4228244533        0.3032590638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5136249534        2.0089437746       -3.0182033566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4078 E=    -118.868877229421     steps=  130 RMS= 0.67247E-02 Markov E=    -120.793538160379     t=      255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4079 E=    -120.145335233171     steps=   51 RMS= 0.59364E-02 Markov E=    -120.793538160379     t=      255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4080 E=    -120.098873535753     steps=   91 RMS= 0.64644E-02 Markov E=    -120.793538160379     t=      255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4081 E=    -120.157354060864     steps=  113 RMS= 0.70875E-02 Markov E=    -120.793538160379     t=      255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4082 E=    -119.985077694034     steps=   58 RMS= 0.69964E-02 Markov E=    -120.793538160379     t=      255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4083 E=    -120.789602569589     steps=   67 RMS= 0.76688E-02 Markov E=    -120.793538160379     t=      255.5
guidesymopt> initial guidesym value for identity orientation=    -20.03904432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93434604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33773149     iterations=     8 aa     0.469974       -0.444423        -3.21433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22718090     iterations=    13 aa      2.25140        -1.90395       -0.292306E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44438362     iterations=    10 aa      2.29688       -0.274158        0.839574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50243724     iterations=    12 aa      1.21900         1.15012        -1.26016    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93434604     iterations=    14 aa    -0.500174         1.11447         2.41709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40093615     iterations=    15 aa    -0.382323E-01     2.37100         1.41012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07945058     iterations=     6 aa     0.674360        -2.10923        0.678113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44947769     iterations=     6 aa     -1.75039         1.74366        0.679896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50243724     iterations=     8 aa     0.815328        -1.45821        0.793638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50243724     iterations=     9 aa    -0.333221        -1.58526       -0.308436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40093615     iterations=    15 aa      1.83878        0.809415        0.463253E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13525979     iterations=     7 aa    -0.883834E-02     2.05632        0.705805E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22718090     iterations=    10 aa      2.87320       -0.704689        0.101200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40093615     iterations=     7 aa    -0.449875        -1.17570         1.45665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21775511     iterations=    13 aa     -2.42168        -2.05450        0.743537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13525979     iterations=     9 aa      1.54264         1.54318       -0.880748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33773149     iterations=     9 aa     -2.73767         1.16795       -0.573506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43409575     iterations=    21 aa     0.827619        -2.12473       -0.638989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43409575     iterations=    11 aa     -1.61331        -2.29000        -1.42127    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93434604     iterations=    12 aa     -2.30547        0.911358        -1.04913    
guidesymopt> BEST orientation guidesym value     -20.93434604     for aa     -2.305469972        0.9113577403        -1.049132385     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7896026     RMS=    0.7668818023E-02
guidesymcheck> mean and sd:         0.4392804852        0.3631161947 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.6388951727        1.6388951727       -3.4451853423
      60        1.7149803015        1.7149803015       -3.5578432307
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4084 E=     -119.4965362419 steps=   69 RMS= 0.74080E-02                               t=      255.6
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4085 E=     -119.6582323757 steps=   49 RMS= 0.58117E-02                               t=      255.6
guidesymcheck> mean and sd:         0.4288846260        0.3280871931 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5490469994        2.1436459240       -3.0207303306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4086 E=    -120.128968247536     steps=   95 RMS= 0.72691E-02 Markov E=    -120.789602569589     t=      255.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4087 E=    -120.908338192154     steps=   69 RMS= 0.69099E-02 Markov E=    -120.789602569589     t=      255.7
guidesymopt> initial guidesym value for identity orientation=    -20.10191878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93393511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14092915     iterations=     8 aa     -1.59417       -0.325968       -0.907838E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54801915     iterations=    16 aa     0.367028        -1.07892       -0.591081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53374692     iterations=    11 aa      1.53884        -1.00969         1.49910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46887903     iterations=    17 aa    -0.931999        0.588933        -2.23351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52998444     iterations=    14 aa    -0.146358        -1.07521        0.761011    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93393511     iterations=    12 aa      1.02392       -0.327009        -1.85733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28088026     iterations=    16 aa     -1.76143        -2.13164       -0.178383E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93393511     iterations=    39 aa     -1.09589        -1.97619        0.393778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26651058     iterations=     7 aa      2.79698        -1.09249       -0.977387E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14092915     iterations=     9 aa     -1.04601         1.75672        -1.86055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28088026     iterations=    10 aa     0.323198        0.207298       -0.679274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52998444     iterations=    15 aa    -0.464469       -0.950003        0.184353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11984142     iterations=     7 aa    -0.628918       -0.130260E-01     2.47778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43393050     iterations=    15 aa    -0.583502        0.694085       -0.394176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56751708     iterations=    16 aa     -1.09611       -0.735860E-02    -1.55757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43393050     iterations=    12 aa      2.14067       -0.740158        0.351796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53374692     iterations=     8 aa      2.00626        0.316124        -2.07105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26620747     iterations=     7 aa      2.09654         1.20714        0.620874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45910187     iterations=     8 aa      1.55770        -1.06879        0.524929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16061170     iterations=     6 aa      1.26531        -1.79248         1.77781    
guidesymopt> BEST orientation guidesym value     -20.93393511     for aa     0.8991007180        0.2627893008       -0.7733951494     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9083382     RMS=    0.6909931737E-02
guidesymcheck> mean and sd:         0.4283168137        0.3201699398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5898418044        1.5898418044       -3.0847647692
guidesymcheck> mean and sd:         0.4323857885        0.3552054072 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5283673464        1.8410563115       -3.6833706642
      18        1.8293102775        2.6910583814       -3.4061331150
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4088 E=     -119.6485223223 steps=   36 RMS= 0.77827E-02                               t=      255.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4089 E=     -119.5167701414 steps=   74 RMS= 0.73552E-02                               t=      255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4090 E=    -120.353499323378     steps=   81 RMS= 0.78439E-02 Markov E=    -120.908338192154     t=      255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4091 E=    -119.739870642367     steps=   65 RMS= 0.48799E-02 Markov E=    -120.908338192154     t=      255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4092 E=    -119.464909183187     steps=   95 RMS= 0.60400E-02 Markov E=    -120.908338192154     t=      255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4093 E=    -120.322524313674     steps=   99 RMS= 0.59585E-02 Markov E=    -120.908338192154     t=      256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4094 E=    -120.962351306728     steps=   80 RMS= 0.50091E-02 Markov E=    -120.908338192154     t=      256.0
guidesymopt> initial guidesym value for identity orientation=    -19.97701688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29699607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90264920     iterations=    14 aa     -2.17825         1.20768       -0.246041    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38764174     iterations=    15 aa    -0.894233       -0.528851       -0.762047    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53881273     iterations=    11 aa    -0.789851        -1.31773        -2.39466    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59020225     iterations=    12 aa    -0.284827        -2.36796        0.736346    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12902915     iterations=    18 aa    -0.427878         2.19894        -2.12817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38764174     iterations=     7 aa     -1.30563         2.09026         1.25968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25365141     iterations=    15 aa      2.16634       -0.213794         2.08909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05143253     iterations=     7 aa    -0.364779       -0.162248        -2.96169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13260081     iterations=    12 aa    -0.686976        -1.27613       -0.989416E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44254716     iterations=    17 aa    -0.772895        -1.07018         2.89030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44254716     iterations=    10 aa    -0.737592        0.438956        0.203334    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59020225     iterations=     9 aa     -2.21435       -0.660469       -0.457801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98936784     iterations=     7 aa    -0.382616        0.383627        -2.85559    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59020225     iterations=    14 aa     -1.45872        -1.74307        0.154026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87816085     iterations=     6 aa    -0.125798         1.42068        -1.51609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22537315     iterations=    13 aa      1.07947         1.88895        0.817730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53881273     iterations=    14 aa     -2.14171       -0.872023         1.30332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02599037     iterations=     7 aa     -1.84558       -0.677222       -0.267060E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08592455     iterations=    11 aa     -1.78663        -1.49535         1.28172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12902915     iterations=    13 aa     0.916437        -1.63353        -1.84629    
guidesymopt> BEST orientation guidesym value     -20.59020225     for aa     -2.214346472       -0.6604691610       -0.4578006736     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9623513     RMS=    0.5009067340E-02
guidesymcheck> mean and sd:         0.4866210830        0.4509180063 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.7034537873        2.7034537873       -3.2795327142
guidesymcheck> mean and sd:         0.4989203083        0.4224198538 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.8104275558        2.3972499983       -3.7039655951
      44        1.9474213923        3.3336779935       -3.8007119233
guidesymcheck> suggest replacing atom       44 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4095 E=     -119.9479669544 steps=   69 RMS= 0.57716E-02                               t=      256.1
guidesymcheck> suggest replacing atom       25 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4096 E=     -120.6704973864 steps=   82 RMS= 0.79864E-02                               t=      256.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4097 E=    -120.345680451239     steps=   79 RMS= 0.71325E-02 Markov E=    -120.962351306728     t=      256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4098 E=    -119.490802087144     steps=   69 RMS= 0.79627E-02 Markov E=    -120.962351306728     t=      256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4099 E=    -119.984208099255     steps=   93 RMS= 0.57836E-02 Markov E=    -120.962351306728     t=      256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4100 E=    -120.849293368145     steps=   63 RMS= 0.73586E-02 Markov E=    -120.962351306728     t=      256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4101 E=    -119.255766371584     steps=  140 RMS= 0.74864E-02 Markov E=    -120.962351306728     t=      256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4102 E=    -119.363572333727     steps=   80 RMS= 0.74505E-02 Markov E=    -120.962351306728     t=      256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4103 E=    -119.832065033511     steps=   95 RMS= 0.60979E-02 Markov E=    -120.962351306728     t=      256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4104 E=    -120.776841010265     steps=   54 RMS= 0.64719E-02 Markov E=    -120.962351306728     t=      256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4105 E=    -120.929883467869     steps=   78 RMS= 0.74872E-02 Markov E=    -120.962351306728     t=      256.6
guidesymopt> initial guidesym value for identity orientation=    -19.97667826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54983539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13126136     iterations=    11 aa    -0.429339E-01   -0.200669        -1.93361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47792280     iterations=    17 aa    -0.160312        0.951668        -1.41926    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54983539     iterations=    10 aa     0.388762         2.21578        -1.20684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40939716     iterations=    23 aa     -1.03317       -0.377785        -1.39288    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54983539     iterations=    12 aa      1.21119       -0.936251E-01     1.17887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36623321     iterations=    12 aa    -0.539377       -0.681987        -1.40002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40939716     iterations=    11 aa      2.49795       -0.357312        -1.31660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40939716     iterations=    18 aa    -0.418876E-01    -1.02883        0.753283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08931415     iterations=     7 aa    -0.581616        -2.74249        0.217304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33756935     iterations=    15 aa    -0.704625         1.42550        0.756383    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54983539     iterations=    11 aa     -1.94232        0.649342        0.533716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36623321     iterations=     7 aa    -0.426105         2.30998        0.107317    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54983539     iterations=     6 aa     0.567088         2.21919        -1.28540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15469579     iterations=     9 aa     0.814803         1.60167         1.60653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41578594     iterations=    14 aa     -1.18313         1.84071       -0.380279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99129741     iterations=    15 aa     -1.14556       -0.260225        0.772995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13126136     iterations=    11 aa    -0.100674       -0.203006        -2.43070    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47792280     iterations=    18 aa    -0.669583        0.570271       -0.121435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15469579     iterations=    10 aa    -0.776589         1.80131        -1.78318    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54983539     iterations=    29 aa      1.04764       -0.479179        0.559918    
guidesymopt> BEST orientation guidesym value     -20.54983539     for aa      1.211190967       -0.9362506860E-01     1.178865608     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9298835     RMS=    0.7487190588E-02
guidesymcheck> mean and sd:         0.5548198069        0.4659054342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.2643255506        2.2643255506       -3.0896386218
guidesymcheck> mean and sd:         0.5665223842        0.4997618797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0686801647        3.8265872724       -3.7155421165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4106 E=    -120.680313404064     steps=   72 RMS= 0.57794E-02 Markov E=    -120.929883467869     t=      256.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4107 E=    -120.960677045349     steps=   54 RMS= 0.68267E-02 Markov E=    -120.929883467869     t=      256.7
guidesymopt> initial guidesym value for identity orientation=    -19.95375570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34896971    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67084365     iterations=    25 aa    -0.142706         1.02511         1.68703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43118565     iterations=    16 aa      1.36412        -1.31969        0.313512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07101011     iterations=     8 aa     -2.98394        -1.35014       -0.139032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07101011     iterations=    14 aa    -0.207175E-01    0.220891        -2.68625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12308207     iterations=    13 aa     0.346717        -1.29657        0.345550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10163169     iterations=    10 aa      1.33709       -0.314165        -1.44780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03017153     iterations=     7 aa    -0.789004         1.90395        0.554301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34842184     iterations=     8 aa     -2.49454        0.865384         1.02179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24022543     iterations=    14 aa     0.651744E-03     2.41037         1.35667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29466314     iterations=    12 aa      1.03534         1.26485        -1.06091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84794351     iterations=     9 aa     0.149763        -2.15609        -1.67615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17150551     iterations=     7 aa      1.09487         1.36997         1.41486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34896971     iterations=    17 aa    -0.344392       -0.777540        -1.48067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35252787     iterations=    28 aa    -0.471872         2.18630        0.757011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45392782     iterations=    15 aa     -1.93179        0.688820        0.494234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29466314     iterations=    12 aa     0.396330        -1.57286        0.397250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43118565     iterations=     8 aa    -0.567567        -1.98003        -1.12471    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67084365     iterations=    14 aa     -2.01799         1.97699        -1.37282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43118565     iterations=    10 aa     -1.06432        -1.89728        -1.39527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25432881     iterations=    18 aa     -2.77656        0.262594E-01    0.700478    
guidesymopt> BEST orientation guidesym value     -20.67084365     for aa     -2.017992460         1.976992877        -1.372815926     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9606770     RMS=    0.6826668929E-02
guidesymcheck> mean and sd:         0.4754747927        0.4309524243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.7945525602        2.7945525602       -3.2926207065
guidesymcheck> mean and sd:         0.4773067597        0.3658170065 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4108 E=    -119.477267443079     steps=  161 RMS= 0.64518E-02 Markov E=    -120.960677045349     t=      256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4109 E=    -119.924570037365     steps=   86 RMS= 0.57110E-02 Markov E=    -120.960677045349     t=      256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4110 E=    -120.584243522007     steps=  139 RMS= 0.48532E-02 Markov E=    -120.960677045349     t=      256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4111 E=    -119.783187799761     steps=   92 RMS= 0.70783E-02 Markov E=    -120.960677045349     t=      257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4112 E=    -121.120687653349     steps=   53 RMS= 0.77238E-02 Markov E=    -120.960677045349     t=      257.0
guidesymopt> initial guidesym value for identity orientation=    -20.06971877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66316148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75066253     iterations=    14 aa    -0.991106         1.78587       -0.408929    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75066253     iterations=     8 aa     0.608530         2.23108        -1.29478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68347910     iterations=    10 aa    -0.899438       -0.552209       -0.976078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28840405     iterations=    18 aa      2.40969         1.43374       -0.128358    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98309832     iterations=    10 aa     -1.78833        -1.29807       -0.238935E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98309832     iterations=    15 aa     -1.44661        -1.68356        0.234424    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98309832     iterations=    25 aa    -0.162686        -2.37121        0.900281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75066253     iterations=     7 aa     -2.17666       -0.712434         1.25493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42156644     iterations=     7 aa      1.49856         1.94178       -0.691328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53637464     iterations=     8 aa    -0.338056        -1.95087        -1.02331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75066253     iterations=    11 aa    -0.858838         1.86713       -0.502824    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98309832     iterations=    19 aa     0.957030        0.149227       -0.914408    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98309832     iterations=    17 aa     -1.83369        -1.23429       -0.632333E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98309832     iterations=     7 aa     -1.88902        -1.15091       -0.113454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71189848     iterations=    16 aa    -0.760460        0.421394        0.288414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66316148     iterations=    10 aa     -1.13987         1.00601        -2.80345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31182450     iterations=    19 aa     0.661455       -0.407323        -2.15659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71189848     iterations=    11 aa    -0.873532        0.190009        0.833713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66316148     iterations=    14 aa     0.135722        -1.09633         1.48885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67104199     iterations=    10 aa    -0.914271         1.01788        -2.81543    
guidesymopt> BEST orientation guidesym value     -20.98309832     for aa     0.9570297979        0.1492270445       -0.9144076307     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1206877     RMS=    0.7723768661E-02
guidesymcheck> mean and sd:         0.4222296770        0.3135514356 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.4278048103        1.4278048103       -3.1564867287
      44        1.4642225389        1.4642225389       -3.6582930898
guidesymcheck> suggest replacing atom       44 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4113 E=     -121.1163614795 steps=   42 RMS= 0.72499E-02                               t=      257.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4114 E=     -119.6061488710 steps=   54 RMS= 0.53652E-02                               t=      257.1
guidesymcheck> mean and sd:         0.4280623974        0.3264905475 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.4311506088        1.9803488325       -3.5368450489
      18        1.4846029624        2.5238902021       -3.4593929182
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4115 E=     -120.2896867400 steps=   82 RMS= 0.59774E-02                               t=      257.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4116 E=     -120.5424849567 steps=   54 RMS= 0.64984E-02                               t=      257.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4117 E=    -120.224128772200     steps=  149 RMS= 0.69520E-02 Markov E=    -121.120687653349     t=      257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4118 E=    -120.353601588700     steps=   64 RMS= 0.65582E-02 Markov E=    -121.120687653349     t=      257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4119 E=    -120.197677693065     steps=   84 RMS= 0.60580E-02 Markov E=    -121.120687653349     t=      257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4120 E=    -119.514252472281     steps=  189 RMS= 0.54374E-02 Markov E=    -121.120687653349     t=      257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4121 E=    -120.489177501921     steps=  112 RMS= 0.61584E-02 Markov E=    -121.120687653349     t=      257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4122 E=    -120.339315858144     steps=  184 RMS= 0.73958E-02 Markov E=    -121.120687653349     t=      257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4123 E=    -120.923611043267     steps=   72 RMS= 0.75879E-02 Markov E=    -121.120687653349     t=      257.7
guidesymopt> initial guidesym value for identity orientation=    -20.03715983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56933969    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56933969     iterations=    12 aa      1.78910         1.16150       -0.530314    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56933969     iterations=    13 aa     -1.34642        0.635283        -2.54371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26462054     iterations=     8 aa     0.927412        -1.23666        0.804369    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56933969     iterations=    15 aa    -0.257908        -1.03765        0.560247    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61647456     iterations=    11 aa      1.98025        -1.62827        -1.43058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33813795     iterations=    10 aa      1.92677       -0.579055        0.233041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26462054     iterations=    12 aa    -0.668965         1.52555        0.412943    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91772020     iterations=    16 aa      2.61194        -1.70970         1.46621    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26462054     iterations=     7 aa     0.699210         1.57165       -0.844944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65232548     iterations=    14 aa     -1.36951        -1.17800        -2.78999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17227614     iterations=    10 aa    -0.439296        -1.96237         1.76822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29596211     iterations=     7 aa     0.318271         2.32581       -0.200117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13533536     iterations=     8 aa      1.40897        0.954692        0.994335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56372670     iterations=     7 aa      1.17776         1.54487        0.267483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30951110     iterations=    11 aa     -2.21554       -0.245228E-01    -2.13175    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31134899     iterations=    11 aa     0.483393        0.101917        -1.23383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31907016     iterations=     7 aa     0.404249       -0.376875        0.495776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07155665     iterations=     8 aa     -1.57861        -1.21483        0.416947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56933969     iterations=     7 aa      2.36745        -1.14611        -1.52171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30951110     iterations=     8 aa     -2.23020        0.926128E-02    -2.14708    
guidesymopt> BEST orientation guidesym value     -20.91772020     for aa      2.611944283        -1.709703749         1.466211396     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9236110     RMS=    0.7587859957E-02
guidesymcheck> mean and sd:         0.4362624769        0.3241505488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5909134128        1.5909134128       -3.6335786085
guidesymcheck> mean and sd:         0.4207929580        0.2989385970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4910220573        2.1975448992       -3.9086380103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4124 E=    -119.809236523035     steps=   63 RMS= 0.74499E-02 Markov E=    -120.923611043267     t=      257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4125 E=    -119.633768110896     steps=   99 RMS= 0.79685E-02 Markov E=    -120.923611043267     t=      257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4126 E=    -120.283083464402     steps=   66 RMS= 0.49018E-02 Markov E=    -120.923611043267     t=      257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4127 E=    -121.118693006322     steps=   64 RMS= 0.73893E-02 Markov E=    -120.923611043267     t=      257.9
guidesymopt> initial guidesym value for identity orientation=    -20.06162567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68327054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67413414     iterations=    10 aa    -0.700065       -0.771466       -0.363039    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68327054     iterations=    21 aa     0.202970E-01    -1.07769         1.26873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29763306     iterations=    11 aa    -0.499178E-02     2.86361        0.366115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34720922     iterations=    14 aa     0.547784        -1.41534        0.394761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67413414     iterations=    12 aa     0.790946        -1.03111         2.11975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67413414     iterations=    10 aa    -0.437372       -0.940260        0.184949    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29763306     iterations=     8 aa    -0.284378E-01   -0.389784         1.39585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42196831     iterations=    16 aa    -0.937403        0.883055        -1.97965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36873907     iterations=     9 aa    -0.965066       -0.594518        -2.70348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20142036     iterations=     7 aa    -0.155549       -0.178191        -2.93277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33643830     iterations=    12 aa      1.75155        -1.72242       -0.510371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41592555     iterations=    13 aa      1.40985         1.00699        -1.43958    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72993771     iterations=     9 aa     -2.13703        0.813206E-01    0.864883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58347827     iterations=     9 aa     0.493293        -1.25514         1.71193    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72993771     iterations=    11 aa     0.423713        -1.07469       -0.811035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05855773     iterations=     8 aa      1.71875        -2.28514       -0.594897E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36873907     iterations=    10 aa     -2.68517       -0.757799         1.14677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41592555     iterations=    15 aa     0.194650         1.52520       -0.169672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69684261     iterations=    10 aa      2.37435       -0.697724        -1.01704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28575615     iterations=    22 aa      1.37847        0.531473        0.302531    
guidesymopt> BEST orientation guidesym value     -20.72993771     for aa     -2.137032118        0.8132064962E-01    0.8648826097     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1186930     RMS=    0.7389313224E-02
guidesymcheck> mean and sd:         0.5198097899        0.4327493628 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8286672384        1.8286672384       -3.6168763198
guidesymcheck> mean and sd:         0.5059051170        0.3931812252 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4128 E=    -119.503479857594     steps=  133 RMS= 0.75503E-02 Markov E=    -121.118693006322     t=      258.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4129 E=    -121.121475833204     steps=   58 RMS= 0.52796E-02 Markov E=    -121.118693006322     t=      258.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4130 E=    -121.061119101569     steps=   75 RMS= 0.64626E-02 Markov E=    -121.121475833204     t=      258.1
guidesymopt> initial guidesym value for identity orientation=    -20.13712427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80962826    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24079478     iterations=    13 aa      1.68868         1.06627         1.15266    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83283666     iterations=    12 aa     -1.86778        0.842049        0.415144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18608671     iterations=     7 aa     -1.29762       -0.449930       -0.358592    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83283666     iterations=    13 aa    -0.669552         1.96867       -0.611587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30675633     iterations=     9 aa     -1.02151        -3.06735        0.212750    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85420891     iterations=    23 aa     0.438229        -2.34162       -0.747773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83283666     iterations=    16 aa     -2.18780       -0.233687         1.04285    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85420891     iterations=    15 aa     0.276333         1.06520        -2.15476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51853854     iterations=    19 aa      1.32852         1.05841        -1.36571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80962826     iterations=    22 aa      1.04982       -0.937044         2.41021    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03400201     iterations=    12 aa     -2.07172       -0.806178       -0.321263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22905827     iterations=     8 aa    -0.808198        -1.17560         1.24197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83283666     iterations=    13 aa     -1.65304         1.17467        0.171508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12757657     iterations=     9 aa    -0.344803        0.122135         1.62087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22905827     iterations=     9 aa     -1.04980         1.15063        -1.75895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83283666     iterations=    14 aa    -0.519969        -1.30124        -2.08598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36850519     iterations=    19 aa    -0.614924        -3.34817       -0.333276    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03400201     iterations=    15 aa     0.996399        0.358713E-01    -1.15153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80962826     iterations=     7 aa      1.04533       -0.938970         2.40512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85420891     iterations=    21 aa    -0.167611        0.945025        -1.37702    
guidesymopt> BEST orientation guidesym value     -21.03400201     for aa     0.9963987741        0.3587129818E-01    -1.151528865     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0611191     RMS=    0.6462567130E-02
guidesymcheck> mean and sd:         0.4272083480        0.3149579414 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.3914145619        1.3914145619       -3.1746398688
      44        1.5848413092        1.5848413092       -3.6317443152
guidesymcheck> suggest replacing atom       44 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4131 E=     -121.0619941328 steps=   37 RMS= 0.57105E-02                               t=      258.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4132 E=     -119.6061453727 steps=   55 RMS= 0.57413E-02                               t=      258.2
guidesymcheck> mean and sd:         0.4394401031        0.3405368299 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.4739953337        2.2985378715       -3.4573435988
      60        1.6432043906        2.1560439658       -3.5436843958
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4133 E=     -121.1186197678 steps=   79 RMS= 0.66147E-02                               t=      258.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4134 E=     -121.0260794958 steps=  103 RMS= 0.64103E-02                               t=      258.3
guidesymcheck> new minimum improves the energy from     -121.0611191     to     -121.1186198    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4135 E=    -119.739345785431     steps=  115 RMS= 0.64290E-02 Markov E=    -121.118619767827     t=      258.3
guidesymopt> initial guidesym value for identity orientation=    -20.15230636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71428853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01144627     iterations=    25 aa      1.01722       -0.459433        -1.96735    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01144627     iterations=    12 aa     0.941909        -2.43286         1.25063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38876145     iterations=    20 aa     0.195252        0.510826E-01     2.44258    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80349900     iterations=    11 aa    -0.726284       -0.774224       -0.386056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09868500     iterations=    15 aa      1.82466         2.49555        0.266609    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01144627     iterations=    12 aa     0.381005        -2.45488         1.08986    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01144627     iterations=    17 aa      2.19776        -1.99313         1.45560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36875080     iterations=    10 aa     -1.17254        0.677098        0.945811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39855177     iterations=    20 aa     0.799719       -0.204144        -2.58805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63190939     iterations=    10 aa      1.54132        -1.60212        0.123074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52665484     iterations=    12 aa     -1.98385        0.434718         2.02948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65981680     iterations=    17 aa      1.89628        -2.13954        -1.33357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80349900     iterations=    12 aa      2.05223        0.771769       -0.793315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80349900     iterations=    11 aa    -0.493066       -0.932260        0.972599E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38876145     iterations=     8 aa     0.172230       -0.252894E-01     1.64174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80349900     iterations=    12 aa    -0.977793         2.09868         1.11622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13408585     iterations=    11 aa     -1.19319         1.05352        -1.84771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52665484     iterations=    11 aa    -0.260382        -1.57100       -0.216325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80349900     iterations=     9 aa      1.35316       -0.813930         2.71323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80349900     iterations=    17 aa    -0.254536        -1.03810        0.542283    
guidesymopt> BEST orientation guidesym value     -21.01144627     for aa      1.017217004       -0.4594333419        -1.967353201     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1186198     RMS=    0.6429025617E-02
guidesymcheck> mean and sd:         0.4340822153        0.3399572737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5652252006        1.5652252006       -3.7855631441
guidesymcheck> mean and sd:         0.4546751746        0.3907599110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0152686073        3.2271588915       -3.2666709416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4136 E=    -118.953279325464     steps=   88 RMS= 0.70434E-02 Markov E=    -121.118619767827     t=      258.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4137 E=    -121.117220349293     steps=   72 RMS= 0.70824E-02 Markov E=    -121.118619767827     t=      258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4138 E=    -120.236858696822     steps=  112 RMS= 0.75231E-02 Markov E=    -121.117220349293     t=      258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4139 E=    -120.815903901029     steps=   90 RMS= 0.73284E-02 Markov E=    -121.117220349293     t=      258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4140 E=    -120.816173791376     steps=   74 RMS= 0.63195E-02 Markov E=    -121.117220349293     t=      258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4141 E=    -119.052941577408     steps=  136 RMS= 0.55042E-02 Markov E=    -121.117220349293     t=      258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4142 E=    -119.976153511882     steps=   91 RMS= 0.66247E-02 Markov E=    -121.117220349293     t=      258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4143 E=    -120.811980371631     steps=   89 RMS= 0.65696E-02 Markov E=    -121.117220349293     t=      258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4144 E=    -119.871314838709     steps=   81 RMS= 0.72939E-02 Markov E=    -121.117220349293     t=      258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4145 E=    -120.903209326794     steps=   77 RMS= 0.68310E-02 Markov E=    -121.117220349293     t=      258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4146 E=    -119.060604583988     steps=   80 RMS= 0.78364E-02 Markov E=    -121.117220349293     t=      258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4147 E=    -120.802690647891     steps=   65 RMS= 0.74201E-02 Markov E=    -121.117220349293     t=      259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4148 E=    -120.091348825669     steps=   95 RMS= 0.68546E-02 Markov E=    -121.117220349293     t=      259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4149 E=    -120.713257882781     steps=   71 RMS= 0.61098E-02 Markov E=    -121.117220349293     t=      259.1
guidesymopt> initial guidesym value for identity orientation=    -20.25118267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60043567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53610546     iterations=     8 aa      2.19635         2.17911       -0.239897    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84687705     iterations=    13 aa      1.38639         1.76816        0.122081    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91243837     iterations=    18 aa     -2.29045        0.604287       -0.951851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60043567     iterations=    16 aa     -1.11790        -2.30821        -1.04986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88182904     iterations=    12 aa    -0.581606         2.08420       -0.601039    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91243837     iterations=    11 aa     -1.31651        -1.77055        0.339024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54253788     iterations=     9 aa     -2.23882       -0.365379        -1.11621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60043567     iterations=    17 aa      2.41852       -0.244728        0.803550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60043567     iterations=    16 aa     0.310266        0.951012        -1.81426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60043567     iterations=    16 aa    -0.688679        -2.38636       -0.916977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84687705     iterations=     8 aa      1.37141         1.78037        0.131345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58379862     iterations=     7 aa      2.32050        0.166581       -0.340534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64059764     iterations=     9 aa      2.07511       -0.319775         1.99794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38305824     iterations=     9 aa     -1.68104        0.794352       -0.990271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54253788     iterations=     6 aa     0.330035        -2.11548        0.748300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53610546     iterations=    12 aa      2.87175         1.29426       -0.249990    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91243837     iterations=    15 aa      1.46759        -2.31170         1.41512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38305824     iterations=     9 aa     -1.41278         1.43241        -1.45229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68842508     iterations=    13 aa     0.840245       -0.372019        0.188815    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91243837     iterations=    12 aa     -1.83118        -1.19481       -0.589410E-01
guidesymopt> BEST orientation guidesym value     -20.91243837     for aa     -1.831181006        -1.194809798       -0.5894098086E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7132579     RMS=    0.6109790797E-02
guidesymcheck> mean and sd:         0.4482002169        0.3533018501 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.0300059601        2.0300059601       -2.7362851257
guidesymcheck> mean and sd:         0.4908369947        0.4415908328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0137710884        2.6636575112       -3.5206156041
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4150 E=    -120.713443179333     steps=   61 RMS= 0.63746E-02 Markov E=    -120.713257882781     t=      259.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4151 E=    -120.740059331424     steps=   96 RMS= 0.69125E-02 Markov E=    -120.713443179333     t=      259.2
guidesymopt> initial guidesym value for identity orientation=    -20.40888143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23550919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54557324     iterations=    10 aa     0.246156E-01    0.857118        0.923504    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09081934     iterations=     9 aa    -0.640912         2.06461       -0.587500    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23550919     iterations=     6 aa      1.04178       -0.579262        -2.05818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94193069     iterations=    15 aa      1.90315         2.41034         1.36541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82515479     iterations=    23 aa     -2.16374       -0.314065        -1.95613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59564586     iterations=    12 aa     -1.49312        0.495467       -0.421744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94193069     iterations=    10 aa      1.97355        -1.20245        0.400642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09081934     iterations=    22 aa     0.787215       -0.675553        0.116231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70282636     iterations=    10 aa     0.156739       -0.315939E-01     1.55107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36600626     iterations=    13 aa     0.209235         1.39845        -1.05039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70282636     iterations=    10 aa     0.141461       -0.580487E-01     1.17088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82515479     iterations=    11 aa     0.678274         1.35469       -0.732472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09081934     iterations=    14 aa     0.889885         2.26950        -1.28092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34827448     iterations=    12 aa     0.284843        -1.07105        0.527478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94193069     iterations=    23 aa    -0.138697        0.885104       -0.902062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40836721     iterations=     6 aa     0.124727       -0.450628         1.80153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70282636     iterations=    13 aa     0.333121E-01   -0.143785       -0.733158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50117783     iterations=    14 aa      1.59023        0.757545        0.353586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09081934     iterations=    17 aa     0.955743       -0.446632        0.609844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70277720     iterations=    10 aa    -0.489879         2.65461         1.23418    
guidesymopt> BEST orientation guidesym value     -21.23550919     for aa      1.041782561       -0.5792615307        -2.058181960     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7400593     RMS=    0.6912544792E-02
guidesymcheck> mean and sd:         0.4589370617        0.4126840537 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131079023        0.3273310411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6756093344        2.4876626030       -2.6658220862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4152 E=    -120.740529958523     steps=   59 RMS= 0.77615E-02 Markov E=    -120.740059331424     t=      259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4153 E=    -120.459535462320     steps=   91 RMS= 0.67501E-02 Markov E=    -120.740529958523     t=      259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4154 E=    -120.625335885996     steps=   83 RMS= 0.63411E-02 Markov E=    -120.740529958523     t=      259.4
guidesymopt> initial guidesym value for identity orientation=    -20.25337607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30646909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25405614     iterations=    10 aa     0.470536       -0.416325        -2.86155    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63592264     iterations=    11 aa      1.01277        -1.96550       -0.299782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61433018     iterations=     9 aa     0.982329         1.42339        -1.14973    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73652453     iterations=    28 aa      2.22178        -1.78759        -1.54366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63592264     iterations=    15 aa      1.46488         2.73055         1.49895    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82692026     iterations=    12 aa      1.10403       -0.606004        -2.05681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63592264     iterations=    13 aa     -1.47211        -2.17225        -1.30809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27040740     iterations=    11 aa      2.35718         1.69767        0.866511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63592264     iterations=    15 aa     0.370605         1.07875        -1.95856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61433018     iterations=    11 aa     -2.15872       -0.114023         2.08870    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86668786     iterations=    12 aa      1.07810        0.952807         2.49398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03185716     iterations=    10 aa    -0.957932        -2.76163        0.928554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61433018     iterations=     9 aa     -2.18358       -0.186997         2.12317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33789115     iterations=    12 aa     0.388411       -0.104625         2.23178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55222912     iterations=     6 aa    -0.950373        -2.10406        0.739173E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82692026     iterations=    13 aa     -2.01476       -0.730133       -0.353857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46985001     iterations=     9 aa     0.799939         2.05249        -1.51484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27040740     iterations=    14 aa     0.705990        0.645714        -3.14066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14319805     iterations=    15 aa    -0.553602         3.37140        0.196117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63592264     iterations=    13 aa    -0.829024        0.484023        0.551459    
guidesymopt> BEST orientation guidesym value     -20.86668786     for aa      1.078101667        0.9528069290         2.493979818     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6253359     RMS=    0.6341137947E-02
guidesymcheck> mean and sd:         0.4755937139        0.3653009460 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4587175791        0.3445701292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6423850377        2.2761142054       -2.9013983334
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4155 E=    -120.009774247822     steps=  136 RMS= 0.75857E-02 Markov E=    -120.625335885996     t=      259.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4156 E=    -120.130765132059     steps=  125 RMS= 0.65894E-02 Markov E=    -120.625335885996     t=      259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4157 E=    -119.696523294163     steps=  132 RMS= 0.59356E-02 Markov E=    -120.625335885996     t=      259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4158 E=    -120.695948423929     steps=   73 RMS= 0.72008E-02 Markov E=    -120.625335885996     t=      259.7
guidesymopt> initial guidesym value for identity orientation=    -20.24509007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99963416    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74383447     iterations=    11 aa     -1.62926         2.00513         1.29651    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99963416     iterations=    15 aa    -0.323854         2.21040       -0.887600    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99963416     iterations=    13 aa      1.12005        0.725762         2.19276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56350007     iterations=     7 aa     0.125934E-01     1.91834        -1.06898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54905913     iterations=     8 aa      1.11477        -1.16370        0.963741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31293627     iterations=     6 aa     0.476993       -0.506843        -2.97245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41644366     iterations=    11 aa      1.42767       -0.845787        -1.08432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39412715     iterations=    18 aa      3.08812        0.612914       -0.448077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68141890     iterations=    13 aa    -0.125858        0.966745        -1.08181    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99963416     iterations=    20 aa      1.08759       -0.121952        0.996356    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99963416     iterations=    12 aa    -0.652077         2.08279       -0.713564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71904218     iterations=     8 aa     0.697844        0.742496        0.352255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56405251     iterations=     9 aa     0.118596        0.856275        0.620877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05093668     iterations=     6 aa     0.486381        -1.90890        -1.03005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54905913     iterations=     8 aa      1.62857         1.04283        -1.69713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56405251     iterations=    13 aa      1.45666        -2.09632         1.01601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68141890     iterations=     8 aa     0.435668         1.04088        -2.03190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42173106     iterations=    12 aa     -1.83398        0.292016         2.13735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56350007     iterations=     7 aa     -1.95135        -1.07069         1.74203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37549471     iterations=    15 aa     -1.80615         1.18903        -1.18013    
guidesymopt> BEST orientation guidesym value     -20.99963416     for aa    -0.3238543041         2.210397929       -0.8876003303     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6959484     RMS=    0.7200786222E-02
guidesymcheck> mean and sd:         0.4634586182        0.3644611216 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4633400049        0.3694844145 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4159 E=    -120.695536881095     steps=   56 RMS= 0.67802E-02 Markov E=    -120.695948423929     t=      259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4160 E=    -120.181991693648     steps=   75 RMS= 0.78712E-02 Markov E=    -120.695536881095     t=      259.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4161 E=    -120.414255010923     steps=   71 RMS= 0.68574E-02 Markov E=    -120.695536881095     t=      259.8
guidesymopt> initial guidesym value for identity orientation=    -20.49287693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07828593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51242944     iterations=     8 aa    -0.270079       -0.220847        -2.55651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43691682     iterations=     8 aa     -2.04571        0.440917       -0.145310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67855305     iterations=    15 aa     0.324537         1.05885        -1.81781    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90112666     iterations=    12 aa      2.27447        0.591162       -0.824899    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07828593     iterations=    20 aa     0.781944E-01    -1.16493        -1.52296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67855305     iterations=    17 aa      1.83936        -1.23392        0.315577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51882527     iterations=    13 aa    -0.826165         2.78595        0.243587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16947575     iterations=     8 aa     -1.02851        -2.03591         1.96404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90112666     iterations=    12 aa      1.92425         1.19184       -0.519504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90112666     iterations=    13 aa     -1.20330        0.812896        -2.89350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68910427     iterations=     8 aa     0.814733         1.49659        -1.00095    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07828593     iterations=    20 aa    -0.433547        -1.26511        -2.20454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42768729     iterations=     7 aa     -1.46684       -0.808857        -1.51130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39090408     iterations=    12 aa      1.16219        -1.50650        0.313712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56952044     iterations=    15 aa    -0.991908        0.443086        0.377743E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49354670     iterations=     8 aa    -0.312421        -2.09306         1.97582    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58067255     iterations=    21 aa     -1.01498        0.638537         2.76225    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07828593     iterations=    16 aa      1.13545        0.600778         2.03407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51242944     iterations=     7 aa      2.00678         2.24349       -0.357057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90112666     iterations=    23 aa      2.32560        0.464619       -0.879502    
guidesymopt> BEST orientation guidesym value     -21.07828593     for aa     0.7819443161E-01    -1.164927415        -1.522963478     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4142550     RMS=    0.6857389611E-02
guidesymcheck> mean and sd:         0.4579724072        0.3574475414 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4602751329        0.3594835011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6093299140        2.4668010196       -2.8817278100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4162 E=    -119.362729254151     steps=  104 RMS= 0.72623E-02 Markov E=    -120.414255010923     t=      259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4163 E=    -119.006689128814     steps=  178 RMS= 0.52418E-02 Markov E=    -120.414255010923     t=      260.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4164 E=    -119.954520832800     steps=   76 RMS= 0.58275E-02 Markov E=    -120.414255010923     t=      260.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4165 E=    -119.810417773896     steps=  103 RMS= 0.79136E-02 Markov E=    -120.414255010923     t=      260.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4166 E=    -120.414504158415     steps=   66 RMS= 0.63724E-02 Markov E=    -120.414255010923     t=      260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4167 E=    -120.267804504544     steps=   97 RMS= 0.73631E-02 Markov E=    -120.414504158415     t=      260.2
guidesymopt> initial guidesym value for identity orientation=    -20.28566353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30611888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19469334     iterations=    10 aa    -0.855390        -1.46462       -0.388415    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84786825     iterations=    11 aa    -0.720140         2.02126       -0.696209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34639476     iterations=    18 aa     -2.75053        0.646250       -0.456422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18643546     iterations=    18 aa     -1.17436        0.105857       -0.143597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09269230     iterations=     7 aa    -0.769460        -2.88939         1.08082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35310526     iterations=     9 aa     0.353568        -1.66719        0.284345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33138990     iterations=    13 aa     -1.54996        -2.45652        -1.40158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34639476     iterations=     8 aa     -2.75398        0.621393       -0.452485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53050035     iterations=    11 aa      1.89654        -1.21485        0.239806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32522647     iterations=     8 aa     -1.89909         1.77663        0.283790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11275824     iterations=     7 aa      2.34904        0.921770E-01   -0.331471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30611888     iterations=    10 aa    -0.546654E-01    0.357327E-01    -1.23601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72365308     iterations=     7 aa     -1.01703       -0.344757       -0.968150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33851146     iterations=     8 aa     0.188859       -0.234823        0.589821    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18803296     iterations=    17 aa    -0.804308        -1.57640         1.51516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72365308     iterations=    17 aa     -1.18639        0.136596        -1.75210    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84786825     iterations=    15 aa      1.10282        0.920468         2.35449    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84786825     iterations=    11 aa      1.08141        0.993325         2.43003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53050035     iterations=    12 aa      1.58376         2.58768         1.42310    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84786825     iterations=    13 aa    -0.629123         2.06529       -0.749873    
guidesymopt> BEST orientation guidesym value     -20.84786825     for aa      1.102816038        0.9204683500         2.354490526     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2678045     RMS=    0.7363105829E-02
guidesymcheck> mean and sd:         0.4833117889        0.4343348373 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.8923300689        1.8923300689       -2.9494062320
      60        2.2533947040        2.2533947040       -3.2183771668
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4168 E=     -119.7945106988 steps=  103 RMS= 0.68977E-02                               t=      260.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4169 E=     -120.2679439199 steps=   54 RMS= 0.67130E-02                               t=      260.4
guidesymcheck> mean and sd:         0.4683496286        0.3877546221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6988560226        3.5911860915       -2.9339589471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4170 E=    -120.130266334590     steps=  102 RMS= 0.63509E-02 Markov E=    -120.267804504544     t=      260.4
guidesymopt> initial guidesym value for identity orientation=    -19.97900004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52803714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52803714     iterations=    13 aa    -0.325784       -0.371464E-01    -2.25517    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57236277     iterations=     9 aa      2.49368       -0.488102        -1.23770    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67578600     iterations=    13 aa    -0.126404        -1.17325        -1.69728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67578600     iterations=    16 aa     -1.17552        -2.83296         1.62636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32052934     iterations=     9 aa      1.35713        0.836832        0.815852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28641413     iterations=    11 aa      1.65253         1.03970        -1.64408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32052934     iterations=     7 aa     0.375315         1.94829         2.00149    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82427337     iterations=    17 aa     -1.56193        0.900115         3.28205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45546665     iterations=    29 aa    -0.524439        0.584250       -0.265129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28641413     iterations=     9 aa     0.860229         1.50693       -0.964660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96259767     iterations=    10 aa     0.647707        -1.40121         1.14572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19378807     iterations=    10 aa     0.596734       -0.846484        0.422868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57236277     iterations=    13 aa    -0.239667       -0.938845        0.537324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57236277     iterations=    16 aa     0.101602        -1.01520         1.17768    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45546665     iterations=    18 aa     -2.35232        -1.92765        -1.23348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19378807     iterations=    11 aa     -2.42245        0.128468         1.24097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93082457     iterations=     9 aa      1.92522       -0.402295E-01   -0.437292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52803714     iterations=     9 aa    -0.386091        0.116344        -3.05736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96259767     iterations=     6 aa     0.816576         1.50859       -0.331272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75213039     iterations=     8 aa     0.463002        -1.01647        0.757541    
guidesymopt> BEST orientation guidesym value     -20.82427337     for aa     -1.561933351        0.9001147093         3.282051627     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1302663     RMS=    0.6350882849E-02
guidesymcheck> mean and sd:         0.4109297983        0.2997890068 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4141391823        0.3111400948 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4171 E=    -120.086725261317     steps=   95 RMS= 0.78571E-02 Markov E=    -120.130266334590     t=      260.5
guidesymopt> initial guidesym value for identity orientation=    -20.13637004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59595083    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72746219     iterations=    12 aa    -0.522700        0.592631       -0.338932    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77573400     iterations=    11 aa     -2.21047       -0.432807       -0.565925    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91070370     iterations=    10 aa     -2.07353        -1.54500         1.45478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18669637     iterations=    13 aa     0.202948        0.509070        0.901378    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91070370     iterations=    11 aa     0.894142       -0.541673        0.379725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25927000     iterations=    11 aa     0.146412        0.118292         1.70764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72746219     iterations=    12 aa     0.463666        0.963697        -2.51641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67319226     iterations=    22 aa     0.815179         1.35552        -3.04499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77573400     iterations=    14 aa      1.02329        0.124229E-01    -1.27317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07473888     iterations=     9 aa      2.43836        -1.19877        0.882491    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91070370     iterations=    23 aa     0.543008       -0.899251       -0.496981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61320422     iterations=     9 aa     0.526435       -0.262177         1.13248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16081856     iterations=     8 aa     0.504435       -0.529471        -2.04280    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91070370     iterations=    12 aa     -1.82097        -2.06779         1.57383    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91070370     iterations=    14 aa     -1.53652         1.43617        0.254866E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91070370     iterations=    11 aa    -0.336976E-03    -1.15309        -1.47152    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00820893     iterations=    22 aa      1.61758         1.44063       -0.457942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59595083     iterations=    14 aa    -0.489815         2.85555        0.130888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61320422     iterations=    10 aa     0.770393         2.59316       -0.562248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54788086     iterations=    11 aa     -2.28667        0.713279E-02    -2.30383    
guidesymopt> BEST orientation guidesym value     -21.00820893     for aa      1.617577743         1.440625761       -0.4579423094     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.0867253     RMS=    0.7857051072E-02
guidesymcheck> mean and sd:         0.4531633739        0.4271977879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.4300876149        2.4300876149       -3.0249190116
guidesymcheck> mean and sd:         0.4424587560        0.3902792797 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6772941981        2.2722047099       -3.4434739598
       8        1.7927695809        2.8925317108       -3.3726467015
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4172 E=     -119.3341151658 steps=   98 RMS= 0.58807E-02                               t=      260.6
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4173 E=     -120.1821495296 steps=   70 RMS= 0.55805E-02                               t=      260.6
guidesymcheck> new minimum improves the energy from     -120.0867253     to     -120.1821495    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4174 E=    -120.261707061017     steps=   79 RMS= 0.67738E-02 Markov E=    -120.182149529609     t=      260.7
guidesymopt> initial guidesym value for identity orientation=    -20.25573844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62408803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62408803     iterations=    20 aa    -0.493620        0.657443       -0.359049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49767692     iterations=     9 aa     -2.64568         1.00526       -0.988166    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49767692     iterations=    10 aa     0.262003        -2.53534        0.573654    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10958748     iterations=     8 aa      1.55994         1.45771       -0.399909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18638367     iterations=    10 aa      1.92240        -1.64892        0.324022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72023939     iterations=     6 aa      1.10696         2.67907       -0.127951E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20775806     iterations=    10 aa     -2.15532        -1.50286       -0.770429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62408803     iterations=    16 aa     -2.76314        -1.51113        -1.28863    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72023939     iterations=    13 aa     -1.66793         2.47617        0.296151    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16452826     iterations=    13 aa     -1.89945         1.04366        0.339178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81485640     iterations=     9 aa     0.879146        -1.00024        -2.80603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68394139     iterations=     8 aa      1.51118       -0.204839       -0.237447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49767692     iterations=    12 aa    -0.118267        0.740986         1.41034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51123117     iterations=    10 aa    -0.199861       -0.768228         1.32594    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16452826     iterations=    11 aa     -1.47599         1.56040       -0.209702E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81485640     iterations=    19 aa    -0.907177        -2.11736        0.489793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10958748     iterations=    14 aa     -2.82481        0.780032         1.62554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62408803     iterations=    18 aa     0.448180        0.970069        -2.35449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49845664     iterations=    14 aa     -1.73275        -1.86405        0.214822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62138275     iterations=    19 aa      1.16032        -1.81028       -0.673731    
guidesymopt> BEST orientation guidesym value     -21.16452826     for aa     -1.475989908         1.560398364       -0.2097024900E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2617071     RMS=    0.6773775399E-02
guidesymcheck> mean and sd:         0.3896121393        0.2717481651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.3046105275        1.3046105275       -3.5076246048
guidesymcheck> mean and sd:         0.4149168877        0.3050378021 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4175 E=    -119.571942736115     steps=  122 RMS= 0.63792E-02 Markov E=    -120.261707061017     t=      260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4176 E=    -119.944733124442     steps=  108 RMS= 0.38581E-02 Markov E=    -120.261707061017     t=      260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4177 E=    -119.054279710966     steps=   68 RMS= 0.79401E-02 Markov E=    -120.261707061017     t=      260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4178 E=    -119.065176056944     steps=  110 RMS= 0.76771E-02 Markov E=    -120.261707061017     t=      260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4179 E=    -118.722591881114     steps=  113 RMS= 0.72562E-02 Markov E=    -120.261707061017     t=      261.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4180 E=    -120.204146951622     steps=   84 RMS= 0.75544E-02 Markov E=    -120.261707061017     t=      261.1
guidesymopt> initial guidesym value for identity orientation=    -20.19897303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98187060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13400093     iterations=     7 aa      1.33376        -1.78445        -2.09877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82313464     iterations=    11 aa     0.919622       -0.769217        -2.58315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03659708     iterations=     8 aa    -0.579526E-02     2.71182         1.40910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81642857     iterations=    19 aa      2.08569        0.505333       -0.860353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45193463     iterations=    10 aa     0.590372        -1.03278       -0.487314E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81642857     iterations=    18 aa    -0.602222         2.14346         1.08776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62702697     iterations=     9 aa      1.88004         2.21910       -0.870728E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98187060     iterations=     9 aa     -2.17536        0.507044        0.671567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58892971     iterations=    14 aa      1.02513         2.40876         1.81310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76757174     iterations=     9 aa    -0.478482        0.747594       -0.420259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62702697     iterations=     9 aa      3.00591       -0.563324       -0.354934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62702697     iterations=    15 aa      2.98743       -0.698634       -0.360033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03325525     iterations=    14 aa     0.174882         2.58966         1.49478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20772107     iterations=     8 aa     0.854275        0.152171       -0.620619E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59218505     iterations=     8 aa     0.203000        -2.70310        0.769763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76757174     iterations=    11 aa    -0.458091        0.762484       -0.473139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82313464     iterations=    12 aa     0.434818        0.759117        0.633444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62702697     iterations=    11 aa    -0.244523       -0.965507E-01    -1.47910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50183789     iterations=    14 aa     -1.99797       -0.451979        -2.25503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81642857     iterations=    13 aa    -0.668926       -0.887793       -0.255725E-01
guidesymopt> BEST orientation guidesym value     -20.98187060     for aa    -0.3797408417        -1.127238189        -1.941534424     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2041470     RMS=    0.7554408894E-02
guidesymcheck> mean and sd:         0.4458140444        0.3307533182 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5209150431        1.5209150431       -3.6596555979
guidesymcheck> mean and sd:         0.4181948338        0.2943924964 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.4023879598        1.7757155724       -3.7898978163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4181 E=    -119.183447430818     steps=   66 RMS= 0.76975E-02 Markov E=    -120.204146951622     t=      261.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4182 E=    -118.423594054407     steps=   86 RMS= 0.78657E-02 Markov E=    -120.204146951622     t=      261.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4183 E=    -119.913078917301     steps=  119 RMS= 0.70068E-02 Markov E=    -120.204146951622     t=      261.3
guidesymopt> initial guidesym value for identity orientation=    -20.11843766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70193212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62982579     iterations=    15 aa    -0.912812        0.327832         1.12723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09013151     iterations=     4 aa     -2.33688       -0.524503        -1.80271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72671126     iterations=    12 aa      1.80569         2.03842        -1.45193    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73935303     iterations=    10 aa      2.11931        -1.56753        -1.32032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09187692     iterations=     9 aa     0.610833        -1.43542        -1.29601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34668819     iterations=    11 aa    -0.204021        0.141314E-01    0.961013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18876777     iterations=    10 aa     0.936714         1.44820       -0.744564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31118217     iterations=     9 aa     0.628421         2.73667        -1.00240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31118217     iterations=     8 aa     0.665434        0.595369         2.25845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31118217     iterations=     9 aa    -0.341205       -0.953952        -2.74173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62982579     iterations=     8 aa     0.344512        0.999608        -1.74685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62982579     iterations=    19 aa     -1.08146       -0.785488E-01     1.88477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63777868     iterations=    12 aa      2.32347        0.350340        0.741290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72671126     iterations=    16 aa     -2.22157        -1.31283         1.33431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39328417     iterations=     9 aa      1.61236       -0.859871       -0.920226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72671126     iterations=    15 aa      1.13010        0.316844         1.91401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38490487     iterations=     7 aa     0.330154        -2.09194        -1.09764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26903089     iterations=     8 aa     -2.33214       -0.405056         1.81838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31960955     iterations=    13 aa      1.10403       -0.810418E-01    -1.52283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34668819     iterations=    12 aa    -0.526222E-01    0.211381        -1.54565    
guidesymopt> BEST orientation guidesym value     -20.73935303     for aa      2.119305870        -1.567526971        -1.320318180     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9130789     RMS=    0.7006784278E-02
guidesymcheck> mean and sd:         0.4491790005        0.2918907391 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4745770284        0.3520789026 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5319025658        2.1371432099       -3.1932566535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4184 E=    -119.169409150883     steps=   92 RMS= 0.78458E-02 Markov E=    -119.913078917301     t=      261.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4185 E=    -120.447755760790     steps=  102 RMS= 0.78066E-02 Markov E=    -119.913078917301     t=      261.4
guidesymopt> initial guidesym value for identity orientation=    -20.31979193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53554183    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66278768     iterations=    10 aa     0.929069        0.751328       -0.888309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33569716     iterations=     8 aa    -0.888343        -2.51479         1.58842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53554183     iterations=     9 aa      2.11512         1.96876       -0.607119E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39071568     iterations=    12 aa     -1.40458         1.03850        -1.04083    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66278768     iterations=     8 aa      1.52320       -0.301214        -2.35200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65357442     iterations=    12 aa    -0.921529        0.745873E-01    0.817743    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83064737     iterations=    12 aa    -0.360268       -0.894579        0.797999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79038987     iterations=    17 aa    -0.483301        -1.08479        -2.08530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35852275     iterations=     8 aa     -1.28810       -0.446235        0.237103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55952310     iterations=    10 aa     -1.26524         2.24471        -1.44023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22311707     iterations=     7 aa    -0.407584         1.70809        -1.59356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58169045     iterations=     8 aa     -2.05697        -1.37645       -0.773887E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79038987     iterations=    22 aa    -0.308108         2.24237       -0.658781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53554183     iterations=     9 aa    -0.192506       -0.169365       -0.383480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35852275     iterations=    11 aa     -1.14525       -0.793823        0.693121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11436752     iterations=     8 aa     -1.95261       -0.837235        -1.59175    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83064737     iterations=     9 aa     0.885266        -1.05123         2.71299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62765192     iterations=     9 aa      1.94020         1.27432         1.38493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39071568     iterations=    17 aa    -0.416355        -2.02942         1.87308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63142601     iterations=    12 aa    -0.117860        -2.11090        0.671451    
guidesymopt> BEST orientation guidesym value     -20.83064737     for aa    -0.3602678515       -0.8945791550        0.7979986193     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4477558     RMS=    0.7806598711E-02
guidesymcheck> mean and sd:         0.4595107455        0.2971147237 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4584555623        0.2977155894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.3606980205        1.9897704135       -3.3053879457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4186 E=    -118.642218618973     steps=   79 RMS= 0.72073E-02 Markov E=    -120.447755760790     t=      261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4187 E=    -120.022597246443     steps=   75 RMS= 0.60357E-02 Markov E=    -120.447755760790     t=      261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4188 E=    -120.428197180228     steps=   59 RMS= 0.77780E-02 Markov E=    -120.447755760790     t=      261.6
guidesymopt> initial guidesym value for identity orientation=    -20.38458246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70422279    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88224096     iterations=     7 aa      2.12985        0.659533       -0.481273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71551150     iterations=    17 aa    -0.616752        0.815468         2.96606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67298845     iterations=    11 aa      1.33817        -1.50231       -0.348286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65631172     iterations=    10 aa      1.03660       -0.338806        -2.05261    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39952170     iterations=     9 aa    -0.766020        -1.21670       -0.569088    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88224096     iterations=    19 aa    -0.665803       -0.684198        0.125232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64676935     iterations=     9 aa     0.825868         2.78395        -1.04085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71551150     iterations=    24 aa     0.468149        0.473795        0.272714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51086193     iterations=     8 aa     0.682525         1.62876         1.74088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51086193     iterations=    15 aa      1.26498       -0.956229        -1.12851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71746436     iterations=     8 aa     0.862242E-01   -0.227113         1.32873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45872895     iterations=    12 aa     -1.32247       -0.428558        0.188654    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26237600     iterations=    12 aa     -1.53362       -0.211467        0.669043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71746436     iterations=    21 aa      1.94148         2.19803       -0.135007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58287581     iterations=     8 aa     0.952171        0.846277         1.84241    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88224096     iterations=    24 aa     0.460449        -1.12872         2.22071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66900893     iterations=    15 aa     0.682057        -2.03209        0.864165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30843894     iterations=    17 aa      1.72977       -0.772330        0.714705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19820538     iterations=    12 aa     -2.05828       -0.167097         2.51216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18036458     iterations=    11 aa      1.04318         1.03088        0.734727    
guidesymopt> BEST orientation guidesym value     -20.88224096     for aa    -0.6658034844       -0.6841980365        0.1252316736     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4281972     RMS=    0.7778015944E-02
guidesymcheck> mean and sd:         0.4590044249        0.2962603154 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4421533815        1.4421533815       -3.7869100981
guidesymcheck> mean and sd:         0.4688900944        0.2901265637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4189 E=    -120.137110130088     steps=  135 RMS= 0.71403E-02 Markov E=    -120.428197180228     t=      261.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4190 E=    -119.820057411656     steps=   67 RMS= 0.67424E-02 Markov E=    -120.428197180228     t=      261.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4191 E=    -119.956491967290     steps=  127 RMS= 0.50199E-02 Markov E=    -120.428197180228     t=      261.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4192 E=    -119.101144565683     steps=  110 RMS= 0.75184E-02 Markov E=    -120.428197180228     t=      261.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4193 E=    -118.790629969968     steps=   92 RMS= 0.77727E-02 Markov E=    -120.428197180228     t=      261.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4194 E=    -119.955258418248     steps=   79 RMS= 0.79322E-02 Markov E=    -120.428197180228     t=      262.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4195 E=    -120.207897976775     steps=   98 RMS= 0.74811E-02 Markov E=    -120.428197180228     t=      262.0
guidesymopt> initial guidesym value for identity orientation=    -20.65648538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07521968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72515950     iterations=     8 aa     -1.88997       -0.531301E-01    -2.13585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94717923     iterations=    10 aa    -0.839025         1.06080         1.84545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58466655     iterations=    10 aa     -1.60775       -0.240253        0.841724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00028378     iterations=    11 aa     0.765196E-01   -0.242714         1.64682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94717923     iterations=    11 aa      1.79854        -1.57244         1.44277    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10467975     iterations=    12 aa    -0.483240         2.21436       -0.572543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80531033     iterations=    10 aa      1.10016        0.410787         1.19175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72515950     iterations=     9 aa     -1.86316        0.976684         1.73580    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15154538     iterations=    13 aa      2.35915       -0.696535        -1.06498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64787892     iterations=    11 aa    -0.859883E-01    -2.00934       -0.694991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07521968     iterations=     8 aa    -0.831387       -0.938030         2.53959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75187390     iterations=     8 aa    -0.237025         2.37254        0.415288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00028378     iterations=    10 aa     -1.98704         2.31246        0.327084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10467975     iterations=    18 aa     -2.07060        -1.89324         1.41972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00028378     iterations=    22 aa    -0.306994        0.161602        -3.04767    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15154538     iterations=     9 aa     0.180262        -1.07503         1.80847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61438597     iterations=     8 aa     0.551935        -2.87330       -0.219625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10467975     iterations=    10 aa     0.654312       -0.670832        0.655049E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43003952     iterations=    15 aa    -0.312829        0.256830        -1.25126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85927119     iterations=     8 aa     -1.87052        -2.11841        0.907333    
guidesymopt> BEST orientation guidesym value     -21.15154538     for aa     0.1802616569        -1.075033911         1.808472588     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2078980     RMS=    0.7481064183E-02
guidesymcheck> mean and sd:         0.4183670607        0.2636860585 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4500305564        0.3036083142 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4196 E=    -119.261831127513     steps=  131 RMS= 0.72147E-02 Markov E=    -120.207897976775     t=      262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4197 E=    -119.762125750348     steps=   87 RMS= 0.72163E-02 Markov E=    -120.207897976775     t=      262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4198 E=    -119.941266187159     steps=   70 RMS= 0.71737E-02 Markov E=    -120.207897976775     t=      262.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4199 E=    -118.861768084679     steps=   73 RMS= 0.58497E-02 Markov E=    -120.207897976775     t=      262.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4200 E=    -120.255924616212     steps=  121 RMS= 0.70401E-02 Markov E=    -120.207897976775     t=      262.4
guidesymopt> initial guidesym value for identity orientation=    -20.38624926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89833746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80014277     iterations=     7 aa      1.81710         1.31919       -0.510416E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89833746     iterations=    11 aa     0.845856         2.30455        -1.16129    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89833746     iterations=    12 aa     0.330544       -0.945288       -0.760801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67558308     iterations=     7 aa      2.06425       -0.863042        0.204224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80014277     iterations=    10 aa     0.597349        -1.08839         2.54265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75588422     iterations=    12 aa    -0.312654         1.19167        -1.20092    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89833746     iterations=    17 aa     -2.20288        0.468486        0.684277    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89833746     iterations=    14 aa      1.19771         2.23645        -1.27302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80014277     iterations=    11 aa      1.92967         1.15526       -0.146427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49290008     iterations=     8 aa     -2.21161       -0.879341       -0.271365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23797638     iterations=    14 aa     -1.50772       -0.644297         1.23068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20248229     iterations=     8 aa      2.28777       -0.286881         1.94371    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89833746     iterations=     7 aa      1.13568        0.295083         1.94611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70810721     iterations=    21 aa     -2.14834        0.809912E-01    -1.14105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40035900     iterations=    10 aa      1.12494       -0.396164        -1.21121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65223508     iterations=     7 aa     0.934211        0.336722       -0.862248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67558308     iterations=     8 aa      2.04330         1.59739         1.20587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80014277     iterations=     9 aa    -0.334729         2.46590         1.02641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58192421     iterations=     6 aa     -1.26997        -2.13360         1.47075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36577096     iterations=    14 aa    -0.608585        0.888149        0.186455    
guidesymopt> BEST orientation guidesym value     -20.89833746     for aa     0.8458555094         2.304554802        -1.161293248     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2559246     RMS=    0.7040092729E-02
guidesymcheck> mean and sd:         0.4617370177        0.3536597266 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.6295876860        1.6295876860       -3.6080711112
      18        1.8370423089        1.8370423089       -3.3985583913
guidesymcheck> suggest replacing atom       18 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4201 E=     -119.9731120748 steps=   78 RMS= 0.61514E-02                               t=      262.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4202 E=     -119.4328152749 steps=   52 RMS= 0.45329E-02                               t=      262.5
guidesymcheck> mean and sd:         0.4679029783        0.3336521331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7075148684        3.5445571773       -3.2814396413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4203 E=    -119.445833134791     steps=   73 RMS= 0.60949E-02 Markov E=    -120.255924616212     t=      262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4204 E=    -120.174398768152     steps=   67 RMS= 0.61619E-02 Markov E=    -120.255924616212     t=      262.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4205 E=    -119.216038750159     steps=  117 RMS= 0.59178E-02 Markov E=    -120.255924616212     t=      262.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4206 E=    -119.705804069480     steps=  101 RMS= 0.77521E-02 Markov E=    -120.255924616212     t=      262.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4207 E=    -119.018727223661     steps=  102 RMS= 0.74601E-02 Markov E=    -120.255924616212     t=      262.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4208 E=    -120.208259133303     steps=  166 RMS= 0.76757E-02 Markov E=    -120.255924616212     t=      262.8
guidesymopt> initial guidesym value for identity orientation=    -20.01400302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48818233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42087720     iterations=    17 aa    -0.976318       -0.263332       -0.754964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47350744     iterations=    14 aa     0.651473         1.17797        -2.68563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06812206     iterations=     9 aa      1.80728         2.30078        0.131469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42000815     iterations=    12 aa    -0.563729       -0.944472        -2.01629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10745405     iterations=    14 aa      1.59262       -0.556864       -0.268675E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42000815     iterations=    20 aa     0.484446       -0.763338        0.111902E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14068141     iterations=    13 aa      1.08389        0.486631E-02   -0.201743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42000815     iterations=    19 aa      1.13089        0.248239         2.24521    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48818233     iterations=     8 aa    -0.654521        0.489568        0.117974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94297040     iterations=     7 aa     -1.78169        -1.05183        -2.24425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28382761     iterations=    11 aa     0.901158        -2.65371        0.973456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43197674     iterations=    12 aa    -0.919442       -0.541888E-01     2.29675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93865951     iterations=    10 aa      1.01607        -1.35797       -0.603998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04352854     iterations=    17 aa    -0.977677        -1.35802       -0.881603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43197674     iterations=    19 aa     0.350980E-02    0.739634       -0.804358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30543004     iterations=    12 aa    -0.810752        -1.07622        -2.45505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34014665     iterations=    10 aa    -0.689525        -2.20556        -1.18433    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30543004     iterations=    15 aa      1.15812        0.295132         1.96671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42087720     iterations=    12 aa    -0.953957       -0.314650       -0.654244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99524158     iterations=     7 aa     0.760128        -1.66796         1.00751    
guidesymopt> BEST orientation guidesym value     -20.48818233     for aa    -0.8543671650        0.1107687774         1.083940533     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2082591     RMS=    0.7675651119E-02
guidesymcheck> mean and sd:         0.5324108700        0.4117106625 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.7680964801        1.7680964801       -3.6546905472
      18        1.8555336576        1.8555336576       -3.5207729015
       2        1.9966974590        1.9966974590       -3.5673206091
guidesymcheck> suggest replacing atom        2 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4209 E=     -118.9823186175 steps=   78 RMS= 0.77941E-02                               t=      262.9
guidesymcheck> suggest replacing atom       23 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4210 E=     -119.5028406844 steps=  149 RMS= 0.70534E-02                               t=      263.0
guidesymcheck> mean and sd:         0.5221985007        0.3833963124 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7680964801        3.6236301377       -3.8045470835
      23        1.9639671352        3.7320636154       -2.6902047696
guidesymcheck> suggest replacing atom       23 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4211 E=     -120.1028808781 steps=   94 RMS= 0.77100E-02                               t=      263.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4212 E=     -119.3320379964 steps=   66 RMS= 0.60245E-02                               t=      263.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4213 E=    -118.619770755328     steps=  127 RMS= 0.78545E-02 Markov E=    -120.208259133303     t=      263.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4214 E=    -120.214064310214     steps=   68 RMS= 0.72534E-02 Markov E=    -120.208259133303     t=      263.2
guidesymopt> initial guidesym value for identity orientation=    -19.96754722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53730830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01162501     iterations=    13 aa     0.302170       -0.150976        -2.50657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09903193     iterations=    18 aa     -1.36414         1.16897         1.07203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94899456     iterations=     7 aa     0.851052        -2.42718        0.539261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13935278     iterations=    10 aa    -0.212642E-01    -1.23499        0.947278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13935278     iterations=    10 aa      1.46205         1.33110       -0.359707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04435601     iterations=    15 aa    -0.671299         1.38038         1.25397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37274570     iterations=    11 aa      1.21026        -2.08008        0.112555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49551927     iterations=     9 aa     0.493486       -0.911453       -0.781090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42506228     iterations=     5 aa     0.213274E-01     1.10289        -1.84030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36780753     iterations=    15 aa    -0.649857        -1.04050        0.538903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45879068     iterations=     9 aa     0.119141        -1.04266         1.81626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33127541     iterations=    11 aa     -1.17778       -0.161262         1.64690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45879068     iterations=     9 aa     0.350310E-01    -1.02305         1.67249    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36780753     iterations=    12 aa     -1.33827        0.224006        -1.50064    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53730830     iterations=    22 aa     -2.35512        0.392818        -1.20717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86206166     iterations=     8 aa     0.871447       -0.557029         1.75488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27557348     iterations=     8 aa      2.50017        0.672616       -0.356219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09903193     iterations=    24 aa     -1.50508         1.04818         1.21265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09903193     iterations=    10 aa      1.04575        -1.13635        0.977212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42506228     iterations=    12 aa    -0.204555         1.01414        -1.44796    
guidesymopt> BEST orientation guidesym value     -20.53730830     for aa     -2.360376538        0.5298537413        -1.256912169     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2140643     RMS=    0.7253410879E-02
guidesymcheck> mean and sd:         0.5231949672        0.4303751196 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.8752592395        1.8752592395       -3.7755717216
      18        2.3221942710        2.3221942710       -3.5355752312
guidesymcheck> suggest replacing atom       18 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4215 E=     -118.7532380333 steps=   75 RMS= 0.79434E-02                               t=      263.3
guidesymcheck> suggest replacing atom       43 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4216 E=     -118.3400100220 steps=   73 RMS= 0.77817E-02                               t=      263.3
guidesymcheck> mean and sd:         0.5137277461        0.4048521809 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.0823682786        2.5381525005       -2.4977439024
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4217 E=    -119.539566517041     steps=  108 RMS= 0.76807E-02 Markov E=    -120.214064310214     t=      263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4218 E=    -119.733093906871     steps=   96 RMS= 0.74105E-02 Markov E=    -120.214064310214     t=      263.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4219 E=    -120.218634615523     steps=   85 RMS= 0.70692E-02 Markov E=    -120.214064310214     t=      263.5
guidesymopt> initial guidesym value for identity orientation=    -19.85612136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52026257    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86873632     iterations=    18 aa    -0.338461         2.20571        0.109375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09541666     iterations=    12 aa    -0.995344         1.40174        0.726593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26533305     iterations=    20 aa      2.64710       -0.830242       -0.711567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34664902     iterations=     8 aa      2.31925        0.659614        0.917264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34664902     iterations=     6 aa      1.35650        -1.79798       -0.339166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98646757     iterations=    11 aa      1.92775        -1.95865        0.749575    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52026257     iterations=    10 aa    -0.855284         1.07490         2.30680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34003293     iterations=    18 aa      1.12170         2.21723        -1.06965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04285026     iterations=     9 aa     0.150659        0.190995         2.11784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99097798     iterations=    13 aa     0.549099       -0.243390        -1.40185    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52026257     iterations=    10 aa     0.657442        0.810665       -0.851776E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34664902     iterations=     9 aa      1.90791        -1.15737        0.729047E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10765201     iterations=    23 aa     -1.36401        -1.09059        -1.33581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98427170     iterations=    16 aa     0.217366        0.151777       -0.379272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10765201     iterations=    15 aa    -0.113853        -1.56869       -0.765922E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26533305     iterations=    16 aa      2.11824        -2.12116       -0.881652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98646757     iterations=     8 aa     0.640523        0.264760        -1.73141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12365177     iterations=     9 aa     -1.35533         1.35683        -1.18874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00722950     iterations=    10 aa     0.209022        -1.56888        -2.66057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12365177     iterations=    16 aa      1.05497        -1.14219        -1.43402    
guidesymopt> BEST orientation guidesym value     -20.52026257     for aa    -0.8552838916         1.074900483         2.306796444     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2186346     RMS=    0.7069224271E-02
guidesymcheck> mean and sd:         0.5188428694        0.4076291332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.8894885087        1.8894885087       -3.6971385369
guidesymcheck> mean and sd:         0.5267318941        0.4496416805 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        2.0269894447        2.3039492171       -3.7935902041
      18        2.3838037424        3.0785934013       -3.5133064600
guidesymcheck> suggest replacing atom       18 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4220 E=     -118.6597807585 steps=   62 RMS= 0.69694E-02                               t=      263.6
guidesymcheck> suggest replacing atom       43 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4221 E=     -118.2255821117 steps=   93 RMS= 0.69959E-02                               t=      263.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4222 E=    -118.046704632360     steps=  134 RMS= 0.62877E-02 Markov E=    -120.218634615523     t=      263.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4223 E=    -120.066753436301     steps=  134 RMS= 0.68289E-02 Markov E=    -120.218634615523     t=      263.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4224 E=    -120.063544698472     steps=   75 RMS= 0.55333E-02 Markov E=    -120.218634615523     t=      263.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4225 E=    -119.771842914808     steps=  110 RMS= 0.66634E-02 Markov E=    -120.218634615523     t=      263.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4226 E=    -119.772970568507     steps=  148 RMS= 0.79244E-02 Markov E=    -120.218634615523     t=      264.0
guidesymopt> initial guidesym value for identity orientation=    -20.40147364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87856799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31138144     iterations=     9 aa     -1.10921        -1.90599       -0.440743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79989195     iterations=    14 aa      2.09786       -0.101704         2.44076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82915805     iterations=    14 aa     0.549806        -2.44503         1.21794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85230870     iterations=    10 aa      1.01584       -0.108342         1.04467    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11765248     iterations=     6 aa      2.35825       -0.836701        0.722439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91744880     iterations=    22 aa     0.526204        -1.19408         2.40236    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11765248     iterations=     8 aa    -0.500875        0.598840        0.486134    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82915805     iterations=    13 aa      1.00445       -0.731058        -2.23642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36699096     iterations=    12 aa    -0.261346       -0.455172        -2.12414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56792132     iterations=    10 aa    -0.736679        -2.17669         1.16868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59570259     iterations=    15 aa     -1.36578        -3.03019       -0.413510    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11765248     iterations=    22 aa    -0.560800        0.553573        0.666870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37903689     iterations=    19 aa    -0.113649        -2.89285        0.280572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00662581     iterations=    10 aa     -1.31768         2.17009         1.27209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79997711     iterations=    16 aa      2.16123       -0.317104        0.766987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82523646     iterations=    10 aa     -1.42562       -0.238182        0.247086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87856799     iterations=    15 aa    -0.324960         1.25720         1.99195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85230870     iterations=    11 aa     0.566836       -0.802799       -0.514924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87856799     iterations=    15 aa      1.04595        0.310208       -0.742629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72711330     iterations=    10 aa     -1.32885        0.493269       -0.627003E-01
guidesymopt> BEST orientation guidesym value     -21.11765248     for aa      2.358246443       -0.8367012779        0.7224393209     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7729706     RMS=    0.7924357776E-02
guidesymcheck> mean and sd:         0.4691852245        0.3854375919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8679644034        1.8679644034       -3.2577754781
guidesymcheck> mean and sd:         0.4724319094        0.4248727748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.6343222061        4.2300072827       -3.6604169578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4227 E=    -119.769023434184     steps=   54 RMS= 0.69805E-02 Markov E=    -119.772970568507     t=      264.1
guidesymopt> initial guidesym value for identity orientation=    -20.39927145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85034758    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08241824     iterations=     9 aa     -1.54053        -2.13918       -0.912992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85034758     iterations=    11 aa      1.19028       -0.495950        -1.97022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90025506     iterations=    10 aa    -0.844972        0.212327        0.702302    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08241824     iterations=     7 aa      2.70946        0.652371         1.07358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39452622     iterations=    11 aa     0.209657        0.665337        0.144801E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86701584     iterations=    10 aa     0.659450         2.40350        -1.19451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80084551     iterations=    17 aa      1.68592       -0.154940E-01   -0.479683E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61173024     iterations=    12 aa     -1.05757         1.14071         1.97429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69192045     iterations=     8 aa    -0.487519        -1.50442        -1.27286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77110965     iterations=    10 aa     -1.44202         2.08921       -0.529596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60970075     iterations=     8 aa    -0.254775         1.54653         2.59164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43091883     iterations=    14 aa    -0.144740       -0.809234E-01    -1.59522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60970075     iterations=    15 aa    -0.123020         1.49985         2.46670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82735054     iterations=    22 aa     -1.59347       -0.586973        -1.78336    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08241824     iterations=     8 aa    -0.691246        0.395290         1.14450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85034758     iterations=    21 aa     0.775315        0.723957        0.645361E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08241824     iterations=     8 aa     0.252188        0.785471        -1.44172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59879339     iterations=     7 aa    -0.325133        0.819169E-01    -1.04940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84960609     iterations=    14 aa     -2.52759       -0.778428         1.29260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98040836     iterations=    19 aa     0.409751        -1.08448         1.91420    
guidesymopt> BEST orientation guidesym value     -21.08241824     for aa     0.2521877318        0.7854713989        -1.441719906     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7690234     RMS=    0.6980532211E-02
guidesymcheck> mean and sd:         0.5023081943        0.4817863911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.7600988738        2.7600988738       -3.6360018223
guidesymcheck> mean and sd:         0.4773606191        0.4065243669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.9269186852        3.0004689516       -3.6541096908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4228 E=    -119.267432756659     steps=  120 RMS= 0.68071E-02 Markov E=    -119.769023434184     t=      264.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4229 E=    -119.417554848518     steps=   82 RMS= 0.65784E-02 Markov E=    -119.769023434184     t=      264.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4230 E=    -119.175518968818     steps=  110 RMS= 0.58342E-02 Markov E=    -119.769023434184     t=      264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4231 E=    -119.661634534845     steps=   84 RMS= 0.75627E-02 Markov E=    -119.769023434184     t=      264.3
guidesymopt> initial guidesym value for identity orientation=    -20.28676556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80828852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40628453     iterations=    17 aa     -2.48661        0.739796       -0.605282    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82308298     iterations=    12 aa     0.533784E-02    0.962663        -1.80709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29519649     iterations=    11 aa      1.84315       -0.881561         1.41399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26700407     iterations=     6 aa    -0.298914E-01    0.389890         1.61603    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07330789     iterations=    21 aa    -0.278732        -1.20694        0.969961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65897199     iterations=     8 aa     0.225871        -2.03362        -1.63401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30883505     iterations=     7 aa      1.07252        0.874858       -0.434267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54591934     iterations=     5 aa     -1.32272        -1.37079       -0.543331    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81500696     iterations=    23 aa     0.975470        0.114485       -0.876684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80828852     iterations=    26 aa      1.10950       -0.556818E-01    -1.28167    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07330789     iterations=     9 aa     -1.30277         1.00615        -2.43315    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07330789     iterations=     9 aa     -1.21503       -0.264469        -1.00864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48287317     iterations=     9 aa    -0.907587         1.35555        0.173600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42215853     iterations=    16 aa    -0.774140       -0.499824        -1.54540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80828852     iterations=    15 aa     -1.30449         2.60691        -1.61302    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07330789     iterations=    13 aa     -1.08218       -0.525679       -0.594290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45368600     iterations=     9 aa     0.334702       -0.997386E-01     2.06714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73042633     iterations=     7 aa     -1.42975        0.153094       -0.212191    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07330789     iterations=    14 aa    -0.872508       -0.798865       -0.860878E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07330789     iterations=    16 aa      1.70169         1.00132       -0.338724    
guidesymopt> BEST orientation guidesym value     -21.07330789     for aa      1.701692949         1.001319747       -0.3387241712     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.6616345     RMS=    0.7562715589E-02
guidesymcheck> mean and sd:         0.4595960577        0.4099313596 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6919574628        1.6919574628       -3.6554781889
      38        1.9872399126        1.9872399126       -3.7458493006
guidesymcheck> suggest replacing atom       38 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4232 E=     -118.8674593517 steps=  153 RMS= 0.61527E-02                               t=      264.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4233 E=     -119.7810960813 steps=  155 RMS= 0.69822E-02                               t=      264.5
guidesymcheck> mean and sd:         0.4436416086        0.4046622433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.4861936148        2.7913377433       -3.3568475928
guidesymcheck> new minimum improves the energy from     -119.6616345     to     -119.7810961    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4234 E=    -120.161583608535     steps=  145 RMS= 0.70333E-02 Markov E=    -119.781096081274     t=      264.6
guidesymopt> initial guidesym value for identity orientation=    -19.80326925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32556575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14392793     iterations=    27 aa     -1.39399         1.90769       -0.867968E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20223625     iterations=    17 aa      1.03386        0.231230       -0.585535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90710316     iterations=     8 aa     -1.22794        -1.31526        -1.87142    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29291715     iterations=    12 aa    -0.209404E-01    -2.28317        0.955046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29291715     iterations=     7 aa     -1.31499        -1.66942        0.215549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11749820     iterations=    12 aa    -0.592544E-01    0.204455        -2.16262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17876307     iterations=     9 aa     -1.26746        0.445010        0.745935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92113220     iterations=    14 aa     0.380104       -0.665153E-01    -2.33990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18521553     iterations=    15 aa     0.554906       -0.777196       -0.178618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92113220     iterations=    10 aa     -1.94157        -2.07688       -0.813822E-01
guidesymmin> guidesym and RMS force=      -20.7406557603        0.0000029645 after     50 LBFGS steps
                aa vector UNconverged      -1.762997897         2.048620392         1.436369584    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74065576     iterations=    50 aa     -1.76300         2.04862         1.43637    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92113220     iterations=     8 aa     0.260448E-03    0.319205         1.11534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19569764     iterations=    10 aa    -0.793491        0.170909        0.824650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35017779     iterations=    16 aa    -0.284706         1.32735         1.81556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21762830     iterations=    13 aa     -1.46182         1.09362        -1.06848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19569764     iterations=    11 aa    -0.341100        0.744311       -0.933447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46471312     iterations=     6 aa      1.43353        -1.75553        0.209877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19569764     iterations=    15 aa    -0.275939        0.784900        -1.10604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46471312     iterations=    16 aa      1.28610        -1.85951        0.125217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35017779     iterations=     9 aa    -0.422611         1.33798         1.97166    
guidesymopt> BEST orientation guidesym value     -20.74065576     for aa     -1.762997897         2.048620392         1.436369584     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1615836     RMS=    0.7033296496E-02
guidesymcheck> mean and sd:         0.4357504302        0.3055549124 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4528856275        0.3502134758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6534616429        2.7098051689       -3.3301865599
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4235 E=    -120.423752478473     steps=   87 RMS= 0.69350E-02 Markov E=    -120.161583608535     t=      264.7
guidesymopt> initial guidesym value for identity orientation=    -19.66174251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50323538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50323538     iterations=    18 aa      1.64629        0.856938        -3.62138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70988924     iterations=     7 aa     0.558733        -1.03589        0.465268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70988924     iterations=     8 aa     0.327159E-01    -1.17154       -0.359450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07454283     iterations=     9 aa     0.139273       -0.936701        -1.14630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70988924     iterations=    11 aa     -1.27695         1.57068        0.581418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07025398     iterations=     7 aa    -0.118145       -0.160545        0.836736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71701778     iterations=    10 aa     -1.37031        -1.17722         1.89696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05623221     iterations=     9 aa     0.650031        0.814954        0.447755E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18427204     iterations=    13 aa     0.523017        -2.15334       -0.434020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07025398     iterations=     9 aa      1.19530         2.73152        0.173232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01458122     iterations=    11 aa    -0.222740        -1.41705        0.735739E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05623221     iterations=    12 aa     0.431955        0.962164        0.500578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05623221     iterations=    15 aa     0.775723        -2.22396         1.16177    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50323538     iterations=     8 aa    -0.838072        0.184181        0.680981    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50323538     iterations=    13 aa    -0.820253       -0.786933         2.47883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38212932     iterations=    14 aa     -1.09627        0.505853        -2.15516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38212932     iterations=    13 aa    -0.135922        -1.02319         1.24868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38212932     iterations=    12 aa    -0.728826       -0.624343       -0.917681E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38212932     iterations=     9 aa      1.67230         1.40331       -0.680224E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38212932     iterations=    13 aa     -1.04313       -0.301893E-01    -1.33662    
guidesymopt> BEST orientation guidesym value     -20.50323538     for aa      2.370883535       -0.3393719158E-01    0.5666918803     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4237525     RMS=    0.6934969911E-02
guidesymcheck> mean and sd:         0.4851604246        0.4429169638 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.9317072723        1.9317072723       -3.6579099494
      63        2.1345821516        2.1345821516       -2.9713320457
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4236 E=     -119.7161712936 steps=   62 RMS= 0.77657E-02                               t=      264.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4237 E=     -119.6757640920 steps=  114 RMS= 0.56262E-02                               t=      264.8
guidesymcheck> mean and sd:         0.4417248198        0.3707232661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.1345821516        4.2691643032       -3.2533933897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4238 E=    -119.445553759093     steps=  124 RMS= 0.66564E-02 Markov E=    -120.423752478473     t=      264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4239 E=    -120.132130359787     steps=  115 RMS= 0.65679E-02 Markov E=    -120.423752478473     t=      265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4240 E=    -119.091901238446     steps=   98 RMS= 0.73384E-02 Markov E=    -120.423752478473     t=      265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4241 E=    -119.415255244533     steps=  134 RMS= 0.66180E-02 Markov E=    -120.423752478473     t=      265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4242 E=    -120.581633417188     steps=   83 RMS= 0.66899E-02 Markov E=    -120.423752478473     t=      265.2
guidesymopt> initial guidesym value for identity orientation=    -19.63635681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40489653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01552999     iterations=    15 aa      1.52851       -0.895049E-01   -0.926644E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41997403     iterations=    13 aa      2.01767        0.747523       -0.493720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69300403     iterations=     6 aa     -1.95951       -0.989400         1.88824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40489653     iterations=    11 aa     0.801616       -0.657644        0.728498E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12108016     iterations=    10 aa      1.05556        -1.20780         1.44419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95777698     iterations=    10 aa    -0.310079        -1.81844         2.17746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00443589     iterations=    11 aa     0.103221         3.08118       -0.365151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10070102     iterations=    12 aa     -1.31746        -1.27474        0.586470    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46011366     iterations=    12 aa      1.27573       -0.450330        -1.87496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41997403     iterations=    11 aa     -1.02942         1.25923        -2.86325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15254160     iterations=    11 aa     0.706160         2.36533        0.234588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40489653     iterations=    13 aa     -1.39692         1.57901       -0.143189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15254160     iterations=    14 aa      2.39267        0.863059       -0.562524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15254160     iterations=    13 aa      2.60269        0.289920       -0.735064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86722061     iterations=     9 aa     0.245718       -0.109161         2.64537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91766794     iterations=     9 aa     0.670826         2.13341         2.01274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35556133     iterations=    15 aa      2.27131         1.31099         1.10382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15254160     iterations=    11 aa    -0.776169       -0.994705E-01    -1.69090    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.46011366     iterations=    23 aa     -2.07404         1.24051        -1.46506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35556133     iterations=    12 aa    -0.774697        0.362379        0.455561    
guidesymopt> BEST orientation guidesym value     -20.46011366     for aa      1.275733235       -0.4503304535        -1.874964218     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5816334     RMS=    0.6689946772E-02
guidesymcheck> mean and sd:         0.4994749598        0.4091732379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9095123489        1.9095123489       -3.3169352593
guidesymcheck> mean and sd:         0.4546989151        0.3557692642 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.5679433992        2.4556299151       -3.3142310839
      18        1.7648149879        3.6743273368       -3.3169352593
guidesymcheck> suggest replacing atom       18 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4243 E=     -120.0344846159 steps=   47 RMS= 0.61376E-02                               t=      265.2
guidesymcheck> suggest replacing atom       56 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4244 E=     -119.7949294146 steps=   42 RMS= 0.79233E-02                               t=      265.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4245 E=    -119.894067031162     steps=   89 RMS= 0.52427E-02 Markov E=    -120.581633417188     t=      265.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4246 E=    -119.989917380958     steps=   93 RMS= 0.78332E-02 Markov E=    -120.581633417188     t=      265.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4247 E=    -120.800169254905     steps=   97 RMS= 0.71725E-02 Markov E=    -120.581633417188     t=      265.4
guidesymopt> initial guidesym value for identity orientation=    -19.66078828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21294653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15753784     iterations=     8 aa    -0.824279        0.503594        -2.91575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79651383     iterations=    16 aa     0.223025        0.233033        0.355200    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39102103     iterations=    33 aa     0.326188        -1.05759       -0.948726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39102103     iterations=    20 aa     0.750209       -0.749655       -0.720164E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67252356     iterations=    11 aa    -0.531008        -2.49979        -1.04694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00642450     iterations=     8 aa     0.614479        -2.17984        0.933809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18252871     iterations=    14 aa     -1.25668        -1.35047        -1.12091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85432432     iterations=    18 aa      1.01286        -1.56762        0.222200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00221665     iterations=    12 aa     -1.03277        -1.14222         1.29075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29177348     iterations=     7 aa     -1.84408         1.93893        -1.62859    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67252356     iterations=    11 aa    -0.912798        0.590847E-01     1.14734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00024404     iterations=    14 aa      1.41708         2.02275         1.21618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00221665     iterations=    11 aa      1.72613       -0.235623       -0.265370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15753784     iterations=    17 aa     0.462774       -0.668699         2.28107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18252871     iterations=    16 aa    -0.783682         1.27201        0.867579    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67252356     iterations=     7 aa      2.36487        0.874880        0.994748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24690569     iterations=    20 aa     -2.13609       -0.199072       -0.507282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98098167     iterations=    17 aa     0.670101        0.652204       -0.619751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92908890     iterations=    12 aa     0.852822         2.83529        0.122191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64272783     iterations=     8 aa    -0.838100       -0.629578       -0.275559    
guidesymopt> BEST orientation guidesym value     -20.67252356     for aa    -0.9127983775        0.5908473913E-01     1.147338543     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8001693     RMS=    0.7172492126E-02
guidesymcheck> mean and sd:         0.4314217617        0.3142654296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5423984085        1.5423984085       -3.0584833347
guidesymcheck> mean and sd:         0.4471484621        0.3434746688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6306574653        2.0348338568       -3.3108832933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4248 E=    -120.016836552768     steps=  112 RMS= 0.62640E-02 Markov E=    -120.800169254905     t=      265.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4249 E=    -120.857403793425     steps=   99 RMS= 0.77784E-02 Markov E=    -120.800169254905     t=      265.6
guidesymopt> initial guidesym value for identity orientation=    -19.76566235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35355129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11721585     iterations=    11 aa     -1.83529       -0.186060       -0.369490    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79202443     iterations=     7 aa    -0.903753       -0.742339         2.49926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30634114     iterations=    13 aa      1.21546       -0.403166        -1.90893    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79750560     iterations=    10 aa    -0.800724         2.27388         1.22032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35355129     iterations=     8 aa    -0.304202         2.13204       -0.804826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19508574     iterations=     7 aa     -1.33142       -0.485602        0.551259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14928743     iterations=    15 aa    -0.343741         1.15827        -1.94313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32045958     iterations=    10 aa    -0.770511         2.56106       -0.252407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79202443     iterations=    22 aa    -0.881973        0.147641        0.948533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30070491     iterations=     9 aa    -0.410477       -0.608696       -0.442069E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79202443     iterations=    12 aa      2.36435        0.875941        0.987726    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79750560     iterations=    17 aa      2.22271        0.194293       -0.822046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05678626     iterations=    23 aa     0.444190         2.73378       -0.138767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32045958     iterations=    13 aa     0.601680        0.197958         2.36124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93036883     iterations=    10 aa    -0.563595        -1.87251       -0.807495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75296810     iterations=     7 aa      1.05937        -2.07706        -1.70885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90938500     iterations=    14 aa     0.183343         1.73720         2.41379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30060822     iterations=     8 aa      1.57651       -0.810137         2.04701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14928743     iterations=    12 aa     0.352881         2.80013         1.54239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30634114     iterations=    14 aa      1.11880        -2.21548         1.40482    
guidesymopt> BEST orientation guidesym value     -20.79750560     for aa    -0.8007244539         2.273883346         1.220317669     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8574038     RMS=    0.7778409890E-02
guidesymcheck> mean and sd:         0.4350807921        0.3523655570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4254605726        0.3588085021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7611097978        1.9892494413       -3.2173200820
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4250 E=    -120.323045653531     steps=  108 RMS= 0.60245E-02 Markov E=    -120.857403793425     t=      265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4251 E=    -120.716338213160     steps=   56 RMS= 0.58324E-02 Markov E=    -120.857403793425     t=      265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4252 E=    -120.140566330037     steps=   91 RMS= 0.68848E-02 Markov E=    -120.857403793425     t=      265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4253 E=    -119.658443104375     steps=   91 RMS= 0.56202E-02 Markov E=    -120.857403793425     t=      265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4254 E=    -119.640690545742     steps=  117 RMS= 0.78912E-02 Markov E=    -120.857403793425     t=      265.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4255 E=    -119.838755674814     steps=  207 RMS= 0.71538E-02 Markov E=    -120.857403793425     t=      266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4256 E=    -120.856848235911     steps=   84 RMS= 0.55573E-02 Markov E=    -120.857403793425     t=      266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4257 E=    -120.215443486980     steps=   89 RMS= 0.64979E-02 Markov E=    -120.856848235911     t=      266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4258 E=    -119.705701442382     steps=  160 RMS= 0.72313E-02 Markov E=    -120.856848235911     t=      266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4259 E=    -120.906602613341     steps=   48 RMS= 0.69683E-02 Markov E=    -120.856848235911     t=      266.2
guidesymopt> initial guidesym value for identity orientation=    -19.78724203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15075867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08400504     iterations=     9 aa     0.153503       -0.708034       -0.848184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15075867     iterations=    12 aa      1.82283        -1.56687        0.347073    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31726349     iterations=     8 aa     -2.26226        -2.09444        0.780672    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33991418     iterations=    11 aa     0.264419        -1.65015        0.122599    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74242703     iterations=    24 aa    -0.892922        0.160867        0.951641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30733274     iterations=     8 aa     0.567594        0.917141        0.484867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30733274     iterations=    13 aa     -2.24248        0.562794        -1.14409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89001412     iterations=    18 aa     -1.80532        0.456469       -0.248904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34788055     iterations=     7 aa     0.174510         1.74788        0.133981    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76506589     iterations=    12 aa     -3.02747        0.999441         1.62657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07396900     iterations=     7 aa      1.19866         2.67360       -0.706704E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74242703     iterations=    26 aa    -0.775566        0.407915        0.380964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10728121     iterations=     9 aa     -1.38958       -0.446568        0.461956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74242703     iterations=    17 aa      2.34476        0.964555         1.03878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07396900     iterations=     7 aa    -0.912755E-02   -0.216847        0.309270    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76506589     iterations=     8 aa      2.13331        -1.48273        -1.45518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20298335     iterations=    16 aa     0.592980        0.704127        0.720904    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76506589     iterations=     8 aa      1.30305         1.66112        0.130035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34788055     iterations=    13 aa    -0.909487         1.63255         1.00028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15075867     iterations=     8 aa      1.84934        -1.53941        0.361730    
guidesymopt> BEST orientation guidesym value     -20.76506589     for aa      1.303045834         1.661119011        0.1300347861     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9066026     RMS=    0.6968267112E-02
guidesymcheck> mean and sd:         0.4320080936        0.3481796200 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4288271525        0.3611092588 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6915623131        1.8523410608       -3.3642954497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4260 E=    -120.927201627178     steps=   62 RMS= 0.58963E-02 Markov E=    -120.906602613341     t=      266.3
guidesymopt> initial guidesym value for identity orientation=    -19.85326999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38725815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94583132     iterations=    12 aa    -0.132718         2.35757        -1.72983    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50034569     iterations=     9 aa     0.768605        -2.42217       -0.823080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30349000     iterations=     8 aa    -0.330540         1.35235         2.65325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02840287     iterations=     8 aa    -0.131035       -0.171132       -0.354700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14972348     iterations=     7 aa      1.54240        0.824268        -1.78058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27957509     iterations=     6 aa     0.882311       -0.141144        -1.76268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31034386     iterations=    20 aa      1.51946        -2.07319         1.61685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83447724     iterations=    10 aa      1.49730         2.20938        0.352483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27957509     iterations=    10 aa     0.514633        0.579250        0.130193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86610125     iterations=    11 aa      1.86020       -0.824368         1.17338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32921760     iterations=     9 aa     -2.22041         1.78520         1.13369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14972348     iterations=     7 aa     -1.36749        -1.27180        -1.27338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00066178     iterations=     8 aa    -0.479281E-01     2.07276        0.572714    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59627511     iterations=    25 aa      2.16179         1.57498         1.15994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02840287     iterations=    10 aa    -0.830813E-01   -0.197888        0.155293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27957509     iterations=    11 aa     -1.84351        -1.48831       -0.932185E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04415313     iterations=     6 aa      1.55438        0.937090         1.13927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27957509     iterations=     9 aa     0.531599        0.563170        0.728945E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14599420     iterations=     8 aa     0.263912        -2.27027         1.72960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26538194     iterations=    12 aa     0.565551E-02     1.22695         1.82352    
guidesymopt> BEST orientation guidesym value     -20.59627511     for aa      2.161794902         1.574978196         1.159937962     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9272016     RMS=    0.5896275572E-02
guidesymcheck> mean and sd:         0.4752335747        0.3906246712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6994625943        1.6994625943       -3.6394899580
guidesymcheck> mean and sd:         0.4698939311        0.3942913013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9461055683        3.4380832604       -3.2921482405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4261 E=    -119.971656170379     steps=  157 RMS= 0.75479E-02 Markov E=    -120.927201627178     t=      266.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4262 E=    -120.031364978928     steps=   75 RMS= 0.72370E-02 Markov E=    -120.927201627178     t=      266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4263 E=    -119.810628247441     steps=  103 RMS= 0.67789E-02 Markov E=    -120.927201627178     t=      266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4264 E=    -119.801622316951     steps=   94 RMS= 0.79988E-02 Markov E=    -120.927201627178     t=      266.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4265 E=    -120.259484036273     steps=   71 RMS= 0.71638E-02 Markov E=    -120.927201627178     t=      266.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4266 E=    -120.055056820050     steps=   80 RMS= 0.59230E-02 Markov E=    -120.927201627178     t=      266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4267 E=    -120.927049747102     steps=   61 RMS= 0.55538E-02 Markov E=    -120.927201627178     t=      266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4268 E=    -120.024224759367     steps=  106 RMS= 0.71801E-02 Markov E=    -120.927049747102     t=      266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4269 E=    -119.231156597315     steps=  102 RMS= 0.59334E-02 Markov E=    -120.927049747102     t=      266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4270 E=    -120.306770917121     steps=   76 RMS= 0.62389E-02 Markov E=    -120.927049747102     t=      266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4271 E=    -120.543974912353     steps=   75 RMS= 0.73469E-02 Markov E=    -120.927049747102     t=      266.9
guidesymopt> initial guidesym value for identity orientation=    -19.76191493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61635240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30566242     iterations=    10 aa     -2.22438       -0.732498         1.36263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19247667     iterations=    10 aa     0.886306       -0.334400        -2.26950    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61635240     iterations=    12 aa     0.588951         1.04952        -2.49776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22201352     iterations=    13 aa      1.65602        0.474236        0.340455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19612302     iterations=    10 aa      1.64289        -1.04520         1.41984    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61635240     iterations=    14 aa    -0.610349        0.637883       -0.171537    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22201352     iterations=    21 aa    -0.876089        -1.37684         1.53269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48462612     iterations=     8 aa     -1.74671         2.05366         1.50694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33673299     iterations=    16 aa     -1.83646         1.50827        0.985176E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04569008     iterations=    10 aa    -0.724399        -1.96569        0.210488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48462612     iterations=    15 aa    -0.647167       -0.792509        0.231384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48462612     iterations=    10 aa      2.19132        -1.23683        -1.34652    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61635240     iterations=    12 aa      1.04628        -2.03934       -0.402235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22420523     iterations=    21 aa     -1.77229        -1.09685        0.141180E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89058183     iterations=    15 aa    -0.594502        0.360505E-01   -0.951969    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61635240     iterations=    12 aa      1.91741        -1.20602        0.164134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05859958     iterations=    17 aa     -1.64034        0.247687       -0.260202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10950957     iterations=     9 aa      1.75060       -0.186550        -1.61867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23613927     iterations=    21 aa    -0.262325         1.15458         2.49406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22420523     iterations=    10 aa    -0.142059        -2.30316         1.10932    
guidesymopt> BEST orientation guidesym value     -20.61635240     for aa      1.046276221        -2.039341316       -0.4022346209     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5439749     RMS=    0.7346883114E-02
guidesymcheck> mean and sd:         0.4286986172        0.3259445289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.4201090096        1.4201090096       -3.4375865377
guidesymcheck> mean and sd:         0.4402989042        0.3490436897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8856674619        3.0235520490       -3.4263259004
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4272 E=    -120.773846616228     steps=   95 RMS= 0.74133E-02 Markov E=    -120.543974912353     t=      267.0
guidesymopt> initial guidesym value for identity orientation=    -19.58451092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95166647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88976016     iterations=    12 aa     0.157621        -1.29960       -0.419303    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33145389     iterations=    19 aa     0.887110        -2.36935       -0.810836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72270881     iterations=    10 aa     0.153746       -0.893938         2.76170    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41374309     iterations=     6 aa     -1.00728       -0.335228         1.91612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72270881     iterations=     8 aa    -0.577361        0.455562        -1.85076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41374309     iterations=     8 aa     0.756321        -2.18373       -0.548168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83314518     iterations=     9 aa      1.05708        -2.47553       -0.367584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08785245     iterations=    11 aa     -1.31397        -1.61230        0.477840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85342274     iterations=    10 aa      1.19328         1.22994        0.938118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65850474     iterations=     6 aa     -1.10452       -0.893398       -0.561549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33145389     iterations=    11 aa    -0.926519        -2.75383        -1.19850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85765015     iterations=    19 aa      1.71187       -0.139932         1.79103    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41374309     iterations=    11 aa    -0.220170        0.920936        -1.15016    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41374309     iterations=     8 aa     0.408060        -2.31860       -0.706014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84639105     iterations=    10 aa      1.35726       -0.239122        -1.59789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75271110     iterations=     7 aa    -0.899241        -1.61316         2.17444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33145389     iterations=    19 aa    -0.424723        0.739039        -1.37261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03192298     iterations=     7 aa      1.18930         2.08441        -1.46216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03451834     iterations=    11 aa      1.56173        -1.03621         1.35253    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41374309     iterations=     9 aa    -0.285322        0.888906        -1.00990    
guidesymopt> BEST orientation guidesym value     -20.41374309     for aa    -0.2201698283        0.9209364480        -1.150161283     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7738466     RMS=    0.7413251522E-02
guidesymcheck> mean and sd:         0.4335232994        0.3006706818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5358523440        1.5358523440       -3.2186727844
guidesymcheck> mean and sd:         0.4457888548        0.3410522251 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.6764050195        2.8140672972       -3.2274240712
      11        1.7105005191        2.8349740837       -3.4333534934
guidesymcheck> suggest replacing atom       11 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4273 E=     -120.3657131112 steps=  103 RMS= 0.70765E-02                               t=      267.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4274 E=     -119.5072045959 steps=  126 RMS= 0.67487E-02                               t=      267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4275 E=    -119.377024203774     steps=  100 RMS= 0.63562E-02 Markov E=    -120.773846616228     t=      267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4276 E=    -120.341018132435     steps=   65 RMS= 0.61531E-02 Markov E=    -120.773846616228     t=      267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4277 E=    -120.232056110557     steps=  120 RMS= 0.63119E-02 Markov E=    -120.773846616228     t=      267.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4278 E=    -119.959219678332     steps=   80 RMS= 0.54497E-02 Markov E=    -120.773846616228     t=      267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4279 E=    -120.640195917485     steps=   97 RMS= 0.79853E-02 Markov E=    -120.773846616228     t=      267.4
guidesymopt> initial guidesym value for identity orientation=    -19.97937000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71173506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90386645     iterations=     9 aa      1.42650         1.04967       -0.589085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00294099     iterations=    13 aa    -0.131030       -0.344726E-01    -2.17046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90386645     iterations=    10 aa     0.914105        -1.41372         1.77492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65071518     iterations=    10 aa      2.32939        0.642189E-01    0.751788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27894170     iterations=     8 aa     -1.41016       -0.683597        -1.60672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95853319     iterations=    10 aa      1.66086        -1.07597        -1.39706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00694051     iterations=    12 aa      1.80490        0.151867        0.882426    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71173506     iterations=    17 aa      1.62958       -0.882576         3.25993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65071518     iterations=    13 aa      2.29952        0.922504         1.07563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01181571     iterations=     9 aa     -1.89246        -2.49064        0.434531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93593875     iterations=    10 aa     0.223602         1.33083       -0.742572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06654015     iterations=     8 aa      1.67263        0.288920         2.45523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00694051     iterations=    12 aa     -1.23150        -1.40439         2.14203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99707200     iterations=     8 aa     0.210781         1.99987        -1.21288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03190323     iterations=     7 aa      1.52872        0.695165        0.340571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65071518     iterations=    16 aa     0.769597         1.10647        -2.69969    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71173506     iterations=     9 aa    -0.333385       -0.967185        0.935554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65071518     iterations=     9 aa     0.201679         1.09629        -1.96932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65071518     iterations=     8 aa     0.299631E-01     1.05892        -1.69482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65071518     iterations=    19 aa      2.34696        0.333835        0.861929    
guidesymopt> BEST orientation guidesym value     -20.71173506     for aa      1.629579170       -0.8825763788         3.259934147     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6401959     RMS=    0.7985297941E-02
guidesymcheck> mean and sd:         0.4162537959        0.3159030259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4395494631        1.4395494631       -3.1352547997
guidesymcheck> mean and sd:         0.3818663458        0.2590296132 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4280 E=    -119.895172138285     steps=   83 RMS= 0.76238E-02 Markov E=    -120.640195917485     t=      267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4281 E=    -120.445204596273     steps=   55 RMS= 0.67377E-02 Markov E=    -120.640195917485     t=      267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4282 E=    -120.303699506580     steps=   77 RMS= 0.70853E-02 Markov E=    -120.640195917485     t=      267.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4283 E=    -120.000255226582     steps=  211 RMS= 0.71247E-02 Markov E=    -120.640195917485     t=      267.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4284 E=    -119.867608429945     steps=   83 RMS= 0.61061E-02 Markov E=    -120.640195917485     t=      267.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4285 E=    -120.522071808365     steps=   74 RMS= 0.78714E-02 Markov E=    -120.640195917485     t=      267.8
guidesymopt> initial guidesym value for identity orientation=    -19.74595255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53500194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05115390     iterations=     7 aa     0.271236       -0.636978E-01    0.703852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19756752     iterations=    18 aa     -1.79004        -2.11598       -0.852348    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53500194     iterations=    13 aa     0.416910         2.21587        0.708099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94547333     iterations=     8 aa     -1.00096        -1.83315        0.673897E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01648438     iterations=    13 aa     -2.26883         1.62730        -1.18840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90114325     iterations=    10 aa    -0.869462         3.32319       -0.549381    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53500194     iterations=    12 aa      2.21789        0.349077       -0.672520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91462103     iterations=     7 aa     -1.75713       -0.321110       -0.150417    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86829459     iterations=    11 aa      1.31381        0.881836        0.388878    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90114325     iterations=     6 aa     0.624984       -0.249363        -2.84393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02642223     iterations=     8 aa     0.930569        0.937592         1.40469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01648438     iterations=     8 aa     -2.45860        0.973463        -1.05443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91462103     iterations=     7 aa     0.578506         1.41465         1.48059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01648438     iterations=     8 aa     -2.47575        0.103137E-01   -0.775250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08714330     iterations=     9 aa     0.262287         2.20049        -1.07867    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54957775     iterations=     9 aa      1.93689        -1.04326        0.154739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93395065     iterations=    12 aa     -1.70497       -0.403360        -2.65497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99254964     iterations=     6 aa      3.04340         1.08025       -0.711767    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54957775     iterations=    16 aa     -1.03255       -0.175302         1.46854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15565942     iterations=    12 aa     0.977546        0.610982         2.20052    
guidesymopt> BEST orientation guidesym value     -20.54957775     for aa      1.936890619        -1.043257374        0.1547389599     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5220718     RMS=    0.7871439583E-02
guidesymcheck> mean and sd:         0.4284472344        0.2900871487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4461072577        0.3468922206 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.6171549428        1.7571918887       -3.4781513222
      63        1.8556039270        2.8952292912       -3.7970987333
guidesymcheck> suggest replacing atom       63 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4286 E=     -119.1662730692 steps=   44 RMS= 0.67595E-02                               t=      267.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4287 E=     -119.8602396182 steps=  108 RMS= 0.55163E-02                               t=      267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4288 E=    -119.794217341667     steps=  139 RMS= 0.60313E-02 Markov E=    -120.522071808365     t=      268.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4289 E=    -120.297720585175     steps=   69 RMS= 0.66986E-02 Markov E=    -120.522071808365     t=      268.0
guidesymopt> initial guidesym value for identity orientation=    -19.77002181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59366753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22900217     iterations=    14 aa     -2.47243        0.424351       -0.916338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16966975     iterations=     8 aa    -0.735318       -0.868279        -2.63765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95306760     iterations=     8 aa     0.515088        0.366344       -0.863747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96801426     iterations=     8 aa     0.285413        0.321105E-01     1.68655    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59366753     iterations=     8 aa      1.38378         1.65145        0.123073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14852287     iterations=    11 aa      1.17259       -0.311175       -0.477749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90442070     iterations=     7 aa     -1.44654       -0.834552       -0.589562    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59366753     iterations=     7 aa      2.16930        0.478461       -0.626700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18080531     iterations=     8 aa     0.387935         1.41583       -0.486142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98064882     iterations=    10 aa    -0.882201        -1.04054       -0.265497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41574105     iterations=     8 aa      1.89770        -1.07289        0.184044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85749153     iterations=    13 aa     0.932823E-01   -0.499120        -1.19463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89666711     iterations=    13 aa     0.400732       -0.128605        -1.77141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20403056     iterations=    12 aa     -1.88363        0.819925        0.511054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96801426     iterations=     7 aa     -2.94220       -0.321608        0.282861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27877593     iterations=    23 aa      1.06645       -0.910258        -2.13376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93739245     iterations=    10 aa      1.58700       -0.497285        -1.00363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85749153     iterations=     8 aa     0.224324       -0.430197       -0.615161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14852287     iterations=     9 aa     0.296009        -1.60492        -2.35218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20403056     iterations=     8 aa     0.993808       -0.560793        0.538615    
guidesymopt> BEST orientation guidesym value     -20.59366753     for aa     0.9950050267         1.935842004        0.3791377878     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2977206     RMS=    0.6698596909E-02
guidesymcheck> mean and sd:         0.3917741576        0.2984864271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7033168551        1.7033168551       -3.5736341378
guidesymcheck> mean and sd:         0.4199683407        0.3210062437 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4991867659        1.8317625979       -3.0032882756
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4290 E=    -119.484683240112     steps=  102 RMS= 0.51613E-02 Markov E=    -120.297720585175     t=      268.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4291 E=    -120.073678397906     steps=  141 RMS= 0.62331E-02 Markov E=    -120.297720585175     t=      268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4292 E=    -120.371306570627     steps=   95 RMS= 0.56683E-02 Markov E=    -120.297720585175     t=      268.2
guidesymopt> initial guidesym value for identity orientation=    -19.90357026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74445394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23533574     iterations=     8 aa    -0.815647         2.80204       -0.206823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47642669     iterations=    13 aa      1.25648        0.311101        -1.04964    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74445394     iterations=    14 aa    -0.762782       -0.630611       -0.608069E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20275352     iterations=     9 aa      1.53303         1.01412        0.785669    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74445394     iterations=    14 aa    -0.828198E-02     2.32085        0.941044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52604240     iterations=    18 aa     0.705388       -0.572594       -0.402978E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47642669     iterations=    10 aa     -1.73298       -0.891842       -0.499743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60923821     iterations=    11 aa     0.782202E-01    -2.38250       -0.939361    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74445394     iterations=    17 aa      1.86256         1.09477       -0.223112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40815168     iterations=    13 aa     -1.39639        -1.24605        -1.24179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18895733     iterations=    10 aa      1.47707        0.106941        0.758159E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40815168     iterations=    12 aa     -1.87819        0.331082         2.13165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60923821     iterations=    11 aa      2.32130        0.453717        0.896783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19110880     iterations=    14 aa    -0.258533        -1.84754         1.22924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09628718     iterations=    21 aa      2.11991        -1.80805       -0.393259E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13716809     iterations=     9 aa    -0.952653         2.19921        -1.15830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16002071     iterations=    15 aa      1.95283        -2.28238       -0.623519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16002071     iterations=    11 aa      2.72993        0.335343       -0.229133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40413928     iterations=    11 aa      1.92051         1.34318         2.61656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40413928     iterations=     8 aa     -2.19726       -0.575781         1.96151    
guidesymopt> BEST orientation guidesym value     -20.74445394     for aa      1.862556786         1.094765103       -0.2231122874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3713066     RMS=    0.5668285553E-02
guidesymcheck> mean and sd:         0.3870215780        0.2498185030 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4513701607        0.3590604370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6577353712        2.0055684496       -3.2807762459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4293 E=    -119.496189172284     steps=  104 RMS= 0.71303E-02 Markov E=    -120.371306570627     t=      268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4294 E=    -120.366442023642     steps=   94 RMS= 0.73894E-02 Markov E=    -120.371306570627     t=      268.4
guidesymopt> initial guidesym value for identity orientation=    -20.01834369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20529135    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63995908     iterations=    10 aa    -0.444364       -0.572829       -0.724995E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29041723     iterations=     8 aa     0.428978        0.657067        -1.98253    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25613118     iterations=    14 aa    -0.222880        0.913402        0.868251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32989698     iterations=     9 aa     0.466911       -0.592979        0.250056    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63995908     iterations=    12 aa    -0.599518E-01   -0.757921         1.03596    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65832367     iterations=     9 aa     0.606668        0.841235       -0.733638E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60905863     iterations=    12 aa     -1.06077       -0.516820         2.20685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32989698     iterations=     8 aa     0.987967        0.444551         2.72416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51860513     iterations=    10 aa    -0.252009         2.34424       -0.828157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16412291     iterations=     8 aa      2.57069       -0.925485        0.120100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34348888     iterations=     9 aa     0.451151       -0.998685         1.29553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04346233     iterations=    12 aa    -0.300473        -1.89967       -0.744067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35904163     iterations=    12 aa      1.33449         1.35982         1.06542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60905863     iterations=    13 aa     -1.02959       -0.540420E-01     1.49298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52975867     iterations=    11 aa    -0.978897        -1.70868        0.357032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35904163     iterations=    16 aa      1.15524         1.59098         1.26008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30702502     iterations=     9 aa      2.03052        0.539922        -1.68426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33861453     iterations=    13 aa     -2.09410       -0.773235E-01   -0.462932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30702502     iterations=     8 aa     -1.26611       -0.925435        -1.38027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60905863     iterations=     9 aa    -0.408616        0.855555       -0.679143    
guidesymopt> BEST orientation guidesym value     -20.65832367     for aa     0.6066679670        0.8412346364       -0.7336376711E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3664420     RMS=    0.7389378113E-02
guidesymcheck> mean and sd:         0.4779494255        0.3523958932 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7123090467        1.7123090467       -3.7802630716
guidesymcheck> mean and sd:         0.4958858689        0.3852158395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7913941001        2.6444555075       -3.5811805571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4295 E=    -119.653893205909     steps=   55 RMS= 0.68577E-02 Markov E=    -120.366442023642     t=      268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4296 E=    -118.570069880937     steps=   85 RMS= 0.68947E-02 Markov E=    -120.366442023642     t=      268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4297 E=    -120.368465533680     steps=   71 RMS= 0.64121E-02 Markov E=    -120.366442023642     t=      268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4298 E=    -119.972080569802     steps=   67 RMS= 0.64245E-02 Markov E=    -120.368465533680     t=      268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4299 E=    -120.378375646898     steps=   98 RMS= 0.79373E-02 Markov E=    -120.368465533680     t=      268.6
guidesymopt> initial guidesym value for identity orientation=    -19.92138284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56306241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11147705     iterations=     9 aa    -0.354201        0.580385        0.137079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57982716     iterations=    15 aa     -1.06516       -0.855766E-01     1.25433    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23531457     iterations=     9 aa     -1.57914        0.711249         1.85385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50471684     iterations=     8 aa      1.27771       -0.304996        -2.17021    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27757164     iterations=    11 aa     0.638307         1.99166        0.113337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49733723     iterations=    15 aa    -0.613302        -2.05916        0.745216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29321527     iterations=     6 aa     -1.77124       -0.341830        -2.04867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26616509     iterations=    10 aa     -1.07990       -0.974265        -1.84699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56306241     iterations=    14 aa     0.747420        -1.12531         2.48577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22984244     iterations=    11 aa     0.710298       -0.361958        0.925714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23022086     iterations=     8 aa     0.332358       -0.295990        -2.27758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29321527     iterations=    17 aa    -0.482586         1.69629        0.524237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56306241     iterations=    10 aa      2.14672        -1.49790        -1.37293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36349335     iterations=    13 aa     0.523808         1.71914        -1.17074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23022086     iterations=     9 aa    -0.213077        0.500958         3.04670    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57982716     iterations=     7 aa    -0.348820        0.995421        -1.14186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10652328     iterations=     8 aa      2.75307       -0.652589         1.35990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43610511     iterations=    13 aa      1.12622        0.461951         1.88493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27757164     iterations=    16 aa      1.20903       -0.787686         2.44766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21875543     iterations=    11 aa      1.37478         1.27440        0.740288    
guidesymopt> BEST orientation guidesym value     -20.57982716     for aa    -0.3488197679        0.9954206381        -1.141855331     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3783756     RMS=    0.7937269921E-02
guidesymcheck> mean and sd:         0.5029424997        0.4437658882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9453570847        1.9453570847       -3.8620998388
guidesymcheck> mean and sd:         0.4917344549        0.3929467029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6938122519        2.0931558058       -3.3038449414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4300 E=    -120.492899879216     steps=  135 RMS= 0.73712E-02 Markov E=    -120.378375646898     t=      268.8
guidesymopt> initial guidesym value for identity orientation=    -19.75016865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33441645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89987277     iterations=     7 aa     -1.02202       -0.266785        0.483921    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60274840     iterations=     8 aa      1.45350        -1.61357       -0.173963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06578295     iterations=     9 aa    -0.216134        -1.67491       -0.219773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18769951     iterations=     5 aa     -1.17654        0.533506        0.846130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18769951     iterations=    20 aa     -1.49325       -0.461072         2.03847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96993234     iterations=     9 aa    -0.582308        -1.90352         1.69684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92759973     iterations=     7 aa      1.87928       -0.757004        -1.53075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20344547     iterations=     7 aa    -0.822634E-01    -1.57001       -0.818751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33441645     iterations=    15 aa      1.05729        0.444388         1.93000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15527156     iterations=    11 aa    -0.841463         2.47898        0.815374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33441645     iterations=    19 aa     -1.16290        -2.79715         1.51455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28981300     iterations=     9 aa    -0.205124        -1.06377         1.21906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09364565     iterations=    10 aa     -2.58051         1.21406       -0.396680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03260700     iterations=     8 aa      2.61745        -1.37616       -0.602397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28981300     iterations=     9 aa     0.437922        -1.20122         2.16588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20344547     iterations=     8 aa     -1.64849        -1.16545        -2.10974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70684538     iterations=    12 aa     -1.77369         1.85937        0.402794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36927202     iterations=    12 aa     0.704650E-01     1.06469         1.01719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36927202     iterations=    22 aa    -0.793516         1.05381         2.26343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95663970     iterations=     8 aa     0.118658       -0.236117         2.09680    
guidesymopt> BEST orientation guidesym value     -20.60274840     for aa      1.453502803        -1.613570202       -0.1739633561     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4928999     RMS=    0.7371233391E-02
guidesymcheck> mean and sd:         0.4573451405        0.3685847344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7923563872        1.7923563872       -3.3666925530
guidesymcheck> mean and sd:         0.4647416517        0.3662870492 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4301 E=    -119.967522845166     steps=   91 RMS= 0.77080E-02 Markov E=    -120.492899879216     t=      268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4302 E=    -118.031557631981     steps=   87 RMS= 0.64923E-02 Markov E=    -120.492899879216     t=      268.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4303 E=    -119.996853425348     steps=  125 RMS= 0.76165E-02 Markov E=    -120.492899879216     t=      269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4304 E=    -119.904917907956     steps=  114 RMS= 0.54322E-02 Markov E=    -120.492899879216     t=      269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4305 E=    -120.687869223541     steps=  108 RMS= 0.64337E-02 Markov E=    -120.492899879216     t=      269.1
guidesymopt> initial guidesym value for identity orientation=    -19.59311534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20688821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71500068     iterations=    12 aa    -0.165659       -0.286447        -1.44380    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20688821     iterations=     5 aa    -0.201221        -2.11202       -0.726538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77874152     iterations=    10 aa     0.673824         1.10549         1.58086    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34620496     iterations=    11 aa    -0.312522        -1.17712        -2.27318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06520410     iterations=    12 aa     0.641190         2.34056        0.811138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77090800     iterations=    11 aa     -1.41181       -0.730349        -1.70911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83417109     iterations=    12 aa    -0.165038       -0.698279E-01   -0.999934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21581315     iterations=    13 aa     -1.05554       -0.240288       -0.917965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75139752     iterations=     9 aa    -0.270405        -1.21082       -0.363821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00756024     iterations=     8 aa      2.32908        0.483801       -0.975488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66696096     iterations=    13 aa     0.504078        0.280382        -1.26154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20688821     iterations=     6 aa      2.34167        0.943694E-01     1.29248    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34620496     iterations=    12 aa      1.01595        0.206980         1.42842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72024619     iterations=     6 aa     0.456484        0.162208E-01    0.803602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97954495     iterations=    10 aa     0.265804        0.908146        0.787718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06520410     iterations=    12 aa      1.22654         1.99379        0.543521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26634594     iterations=     7 aa     0.439539        -2.16984       -0.728840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77874152     iterations=     8 aa    -0.674738        -2.22931         1.36872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97735076     iterations=     8 aa     -1.17802         1.45048        -1.05987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00756024     iterations=     6 aa    -0.820211       -0.566450       -0.944171    
guidesymopt> BEST orientation guidesym value     -20.34620496     for aa      1.015949997        0.2069796071         1.428420261     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6878692     RMS=    0.6433684367E-02
guidesymcheck> mean and sd:         0.4770606957        0.3950367536 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4900286268        0.4414127997 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.0072270918        2.1584405455       -3.5042770534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4306 E=    -119.811448320573     steps=  152 RMS= 0.68119E-02 Markov E=    -120.687869223541     t=      269.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4307 E=    -119.968313611496     steps=  122 RMS= 0.56099E-02 Markov E=    -120.687869223541     t=      269.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4308 E=    -120.878645062260     steps=   62 RMS= 0.71305E-02 Markov E=    -120.687869223541     t=      269.3
guidesymopt> initial guidesym value for identity orientation=    -19.71257039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89381669    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.96489363     iterations=     9 aa    -0.438181        -2.42524         1.45157    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11245628     iterations=     7 aa    -0.223421        -1.55030       -0.774124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16790365     iterations=    10 aa    -0.969792        0.609617        -2.09161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13461004     iterations=    15 aa      1.96145        0.868036       -0.347181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98346630     iterations=    18 aa      1.92610       -0.977952        0.843506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15174025     iterations=    15 aa     0.879290         1.97540        0.481383E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53192694     iterations=    11 aa     0.291800       -0.973551        -1.35769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35096000     iterations=    18 aa      2.09280       -0.674043        0.435353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35096000     iterations=    16 aa    -0.212695         1.02644        -1.23028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75416025     iterations=    12 aa      1.53093        -1.23797         1.61381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65711480     iterations=     6 aa     -1.69684         1.85552        0.842258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35096000     iterations=    18 aa      2.28465        0.762222         1.08671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35096000     iterations=     8 aa     0.868690E-01    -2.32777       -0.920614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14824555     iterations=    18 aa     -2.30413        0.707126        -1.14439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96489363     iterations=     9 aa     0.884455        0.755503         1.09525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75416025     iterations=     9 aa     0.669901         1.33008       -0.384976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96489363     iterations=    11 aa     -1.14519         2.08045        -1.33194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81680916     iterations=     9 aa      1.98762        -1.25537         1.35036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14824555     iterations=    11 aa    -0.738139         1.14624         2.45825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14824555     iterations=    20 aa      1.10477       -0.813046        -2.47912    
guidesymopt> BEST orientation guidesym value     -20.53192694     for aa     0.2918001894       -0.9735506516        -1.357692506     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8786451     RMS=    0.7130531946E-02
guidesymcheck> mean and sd:         0.4703960588        0.3950744123 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4647935537        0.3876592689 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4309 E=    -119.666444486697     steps=  100 RMS= 0.74712E-02 Markov E=    -120.878645062260     t=      269.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4310 E=    -119.505107716550     steps=  103 RMS= 0.79334E-02 Markov E=    -120.878645062260     t=      269.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4311 E=    -120.399611287247     steps=  108 RMS= 0.63731E-02 Markov E=    -120.878645062260     t=      269.5
guidesymopt> initial guidesym value for identity orientation=    -19.85689576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49807666    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94074449     iterations=     7 aa    -0.716403         1.32900        -1.46387    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55432070     iterations=    15 aa     -1.97357         1.94582         1.52623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98376120     iterations=    15 aa    -0.135592        0.319097        0.948887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16226032     iterations=     8 aa    -0.319495       -0.969484         1.45107    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55432070     iterations=    11 aa     0.667242        -1.16013         2.35567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49807666     iterations=    11 aa      1.53583         2.64094         1.47187    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55432070     iterations=    12 aa     0.369085E-01     2.27820        0.887379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97813728     iterations=    10 aa     0.488336        0.990254        -1.32489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00691397     iterations=    10 aa     -1.04761         1.76222        -1.17814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12753374     iterations=     7 aa     0.589376         1.36048       -0.720252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03884130     iterations=     7 aa    -0.804999         1.62351        -2.00963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97968044     iterations=    10 aa     0.520031        -3.01364       -0.132230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89067075     iterations=    14 aa     0.371479         1.63526         1.90115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48331025     iterations=     7 aa     0.443163       -0.858167       -0.918775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10746096     iterations=     8 aa      2.15605        0.536510        -1.56223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48331025     iterations=    20 aa     -2.19552        0.473247        0.422618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96547877     iterations=    14 aa    -0.162571        0.151924         1.05841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03066342     iterations=    17 aa    -0.317985        0.334220        -2.62794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96547877     iterations=    13 aa     0.774573E-01    0.213565        -1.26673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48331025     iterations=    10 aa     0.990371        0.545158         2.01140    
guidesymopt> BEST orientation guidesym value     -20.55432070     for aa     -1.973572019         1.945817573         1.526232642     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3996113     RMS=    0.6373095818E-02
guidesymcheck> mean and sd:         0.4249247127        0.3214997091 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4323542626        0.3209767711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4312 E=    -120.416502802286     steps=   66 RMS= 0.64709E-02 Markov E=    -120.399611287247     t=      269.6
guidesymopt> initial guidesym value for identity orientation=    -19.89326991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62284052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30713261     iterations=    12 aa     0.867229        -2.04804         1.25079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62284052     iterations=    27 aa     -1.72601        0.638660         3.32567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20522135     iterations=     9 aa     -1.38046         1.50218         1.12591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61347372     iterations=    12 aa      2.32690        0.203697        0.895404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11439827     iterations=    16 aa     -1.33235        0.734802        -1.88105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32485780     iterations=     9 aa      1.96956        0.916536        -1.93485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61347372     iterations=    10 aa      2.13121       -0.635783        0.501841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61347372     iterations=    10 aa      1.06563        -1.92844       -0.372371    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08321940     iterations=    18 aa     0.137158         1.07434        0.370043E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20787188     iterations=    21 aa     -1.63268         1.98407        -1.85443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56964577     iterations=    11 aa     -2.11031        -1.41495         1.18013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01714276     iterations=    16 aa      1.11722        0.755274        -1.32431    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62284052     iterations=    11 aa     -1.61977        -1.47730       -0.117517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08321940     iterations=    16 aa     0.341136         1.03301       -0.308547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56964577     iterations=     8 aa     0.527936       -0.792665       -0.722186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01879258     iterations=     8 aa     -1.58781       -0.224108         1.73113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32485780     iterations=    12 aa    -0.691112         1.52811        0.246103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08321940     iterations=    10 aa      1.24160        0.418018        -1.93970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29775676     iterations=    11 aa    -0.764647       -0.976328        -2.30959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15258446     iterations=    14 aa      2.73105         1.08769       -0.798799E-01
guidesymopt> BEST orientation guidesym value     -20.62284052     for aa     -1.739657844        -1.342838809       -0.2097422939     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4165028     RMS=    0.6470912466E-02
guidesymcheck> mean and sd:         0.4366133704        0.2868257730 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4856287337        0.3403107532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4313 E=    -120.521796562781     steps=   92 RMS= 0.74129E-02 Markov E=    -120.416502802286     t=      269.7
guidesymopt> initial guidesym value for identity orientation=    -19.79355868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99668643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09713776     iterations=    15 aa     0.175007        -1.28518        -1.51316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07929625     iterations=     9 aa      1.57947       -0.668534       -0.741391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30863868     iterations=    11 aa     0.698575E-02   -0.974877         1.51660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22858009     iterations=    16 aa     0.718987       -0.527836        0.135963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14733742     iterations=     8 aa    -0.508823        -1.55451       -0.705866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94342744     iterations=    10 aa     -1.43714        -1.29024       -0.964543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30452444     iterations=     8 aa     0.728984       -0.643255        0.306930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09713776     iterations=    13 aa     0.891292       -0.740462       -0.217518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06031848     iterations=     8 aa    -0.826479        -1.88187        -1.47326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92533288     iterations=    18 aa    -0.145615       -0.622979        -2.76147    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99668643     iterations=    13 aa     -2.34136         1.08266        -1.26745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87491170     iterations=     8 aa    -0.975842         1.80488        -1.24994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97898200     iterations=     8 aa    -0.571912       -0.738632         2.67211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34010226     iterations=     8 aa    -0.527840        0.590652        0.320388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30863868     iterations=    13 aa     -1.00714        0.362360        -2.04467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93623712     iterations=     9 aa      1.70766         2.48061       -0.197305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30452444     iterations=    12 aa     -2.40523       -0.581640         1.17488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06011923     iterations=    10 aa     0.366055       -0.932552         1.29584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97364895     iterations=     9 aa     0.616467         1.60980       -0.528050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06011923     iterations=     9 aa     0.692488       -0.846235         1.85892    
guidesymopt> BEST orientation guidesym value     -20.99668643     for aa      2.011717107        -1.905693100         1.422881877     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5217966     RMS=    0.7412937420E-02
guidesymcheck> mean and sd:         0.4305142233        0.3692994689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532968474        0.3892311635 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4314 E=    -120.274673665517     steps=   83 RMS= 0.76640E-02 Markov E=    -120.521796562781     t=      269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4315 E=    -119.911855217880     steps=   95 RMS= 0.76432E-02 Markov E=    -120.521796562781     t=      269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4316 E=    -120.430470502733     steps=   84 RMS= 0.70520E-02 Markov E=    -120.521796562781     t=      269.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4317 E=    -119.918543658009     steps=  111 RMS= 0.79165E-02 Markov E=    -120.521796562781     t=      269.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4318 E=    -118.603278756405     steps=  107 RMS= 0.69460E-02 Markov E=    -120.521796562781     t=      270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4319 E=    -120.522032552370     steps=   65 RMS= 0.79242E-02 Markov E=    -120.521796562781     t=      270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4320 E=    -120.523478859520     steps=   73 RMS= 0.61621E-02 Markov E=    -120.522032552370     t=      270.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4321 E=    -120.550185682602     steps=   67 RMS= 0.53085E-02 Markov E=    -120.523478859520     t=      270.1
guidesymopt> initial guidesym value for identity orientation=    -19.77844408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01025118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06739670     iterations=    11 aa     0.243655        0.347363         2.89546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21147151     iterations=    10 aa     -1.44308         1.77632       -0.216385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31976753     iterations=    30 aa     -1.06526        0.454922        -2.21696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00852189     iterations=    10 aa     0.902942         1.51156       -0.741050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24386459     iterations=    15 aa     -1.65432         1.38197        0.183656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04074196     iterations=    11 aa      1.90745         2.20866       -0.540160E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06739670     iterations=     9 aa     0.281731       -0.768221E-01    0.470147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95920862     iterations=     7 aa     -2.57099       -0.342630        -1.51885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36235575     iterations=    15 aa    -0.634344       -0.694425        0.392285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36235575     iterations=    15 aa      2.27721       -0.836024        -1.00924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36235575     iterations=    14 aa      1.52546        -2.40653        -1.43442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06739670     iterations=    12 aa      2.48529         2.04581       -0.435623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22192856     iterations=     8 aa     0.282797        0.191714        -1.59031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29239200     iterations=    15 aa      2.11057         1.15433       -0.191574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34558595     iterations=    10 aa     0.889208        0.718680        -2.67134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05435683     iterations=     8 aa     0.677955        -1.71919       -0.975803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62946177     iterations=    12 aa     0.635152        -2.13666       -0.592553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08669721     iterations=     9 aa     0.396150E-01     2.09179        -2.45115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24386459     iterations=    15 aa      1.08803       -0.826132E-01     1.41633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21147151     iterations=     9 aa     0.923073        0.698686         2.44348    
guidesymopt> BEST orientation guidesym value     -21.01025118     for aa     -2.378594259        0.1353402746       -0.9447113688     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5501857     RMS=    0.5308531150E-02
guidesymcheck> mean and sd:         0.4301799005        0.3694591523 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4255256281        0.3552628195 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4322 E=    -119.681201972304     steps=   70 RMS= 0.79729E-02 Markov E=    -120.550185682602     t=      270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4323 E=    -120.450434778092     steps=   60 RMS= 0.58544E-02 Markov E=    -120.550185682602     t=      270.2
guidesymopt> initial guidesym value for identity orientation=    -19.84665950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02040405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01759964     iterations=    21 aa     -1.89832        -1.53150        -1.86524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36420649     iterations=    29 aa      1.27842        -1.03975         3.23170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24078709     iterations=    10 aa     -1.55614         1.57472       -0.196493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05764045     iterations=    14 aa     -1.14284        -1.07657         1.11096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62542546     iterations=    17 aa     0.108905        -2.29618       -0.858764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04541515     iterations=    12 aa      1.24441         2.68783       -0.169514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17878147     iterations=    19 aa    -0.274849        0.768821E-01     2.46808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38168559     iterations=     8 aa      1.32540        -1.94676        0.371194E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36420649     iterations=    22 aa    -0.623573       -0.675786        0.388301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07491487     iterations=     9 aa     0.787897         1.47814        -1.00336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05764045     iterations=    11 aa      1.50514        0.827764        0.657831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05764045     iterations=    17 aa     -1.46743        0.949179E-01   -0.209167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01569139     iterations=     9 aa      1.92113       -0.778256         1.34071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17878147     iterations=    20 aa      3.08974       -0.204740        0.336083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15232783     iterations=    14 aa     0.366256E-01   -0.336212        -1.90638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62542546     iterations=    17 aa    -0.578929        0.800001       -0.357875    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02040405     iterations=    14 aa     0.456883        0.838390        0.458209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24078709     iterations=     9 aa     0.890496       -0.318031        0.502531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24078709     iterations=    13 aa     0.921044       -0.245778        0.654416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98296636     iterations=    14 aa     -1.77101        0.868140       -0.987613    
guidesymopt> BEST orientation guidesym value     -21.02040405     for aa     -2.364068103        0.7808959703E-01   -0.9144370372     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4504348     RMS=    0.5854387313E-02
guidesymcheck> mean and sd:         0.4425745882        0.3790286548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355597597        0.3587496974 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4324 E=    -119.526121893868     steps=   64 RMS= 0.68726E-02 Markov E=    -120.450434778092     t=      270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4325 E=    -119.053051708611     steps=  158 RMS= 0.71713E-02 Markov E=    -120.450434778092     t=      270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4326 E=    -120.507439874750     steps=   83 RMS= 0.66235E-02 Markov E=    -120.450434778092     t=      270.5
guidesymopt> initial guidesym value for identity orientation=    -19.90748192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48285273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02100017     iterations=    18 aa     0.980322         1.31224        -2.12687    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07413368     iterations=    21 aa      1.08234        0.390222E-01   -0.752807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02100017     iterations=     7 aa      2.14386        0.490530         1.48477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21642604     iterations=     9 aa    -0.166338        -2.51971       -0.622642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94316653     iterations=    21 aa     0.393169        -2.24408         2.40546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89111127     iterations=    10 aa      2.12158        0.257386        -1.72556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84571570     iterations=     7 aa      1.27755        0.427768E-01    0.389493    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48285273     iterations=    16 aa     0.118556         1.01377         1.14210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89111127     iterations=     8 aa      1.20169        -1.10597         1.63661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94085404     iterations=     7 aa     0.205986E-01    0.953114E-01    -2.03555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94316653     iterations=    13 aa     0.923368         1.62356         1.47644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94085404     iterations=    12 aa     -3.10298       -0.715216       -0.108689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21642604     iterations=     9 aa     -1.34043        -2.34869       -0.937295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87788539     iterations=    16 aa      1.90371       -0.344225         1.85271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32213242     iterations=     9 aa      2.24277        -1.14707        -1.20297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88300671     iterations=     9 aa     -2.41999        -1.74630        0.347368    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51047561     iterations=    14 aa    -0.292830        -2.34070        -1.05054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07413368     iterations=     8 aa     -2.14411        0.413766       -0.762505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29534545     iterations=     8 aa      2.21208         1.96272        -1.42608    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24933671     iterations=    10 aa    -0.729983         2.19254       -0.292283    
guidesymopt> BEST orientation guidesym value     -20.51047561     for aa    -0.2928298106        -2.340699304        -1.050540936     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5074399     RMS=    0.6623502038E-02
guidesymcheck> mean and sd:         0.4413512429        0.3619935884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.9409754957        1.9409754957       -3.6705737393
guidesymcheck> mean and sd:         0.4484478964        0.3308712572 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4327 E=    -119.285232498530     steps=  196 RMS= 0.72043E-02 Markov E=    -120.507439874750     t=      270.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4328 E=    -120.361847461263     steps=  103 RMS= 0.76988E-02 Markov E=    -120.507439874750     t=      270.7
guidesymopt> initial guidesym value for identity orientation=    -19.99164277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65921510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65921510     iterations=    26 aa    -0.526127         1.11459         2.16812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20855525     iterations=     8 aa      1.66837       -0.217916       -0.323482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05602591     iterations=    13 aa     -2.06493        0.133713         1.79559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35169566     iterations=     8 aa    -0.753308       -0.534988       -0.864565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35169566     iterations=     8 aa    -0.507722         2.30543        0.732808    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70713648     iterations=    11 aa      2.19349       -0.426472        0.640171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05048997     iterations=     6 aa     -1.86956        0.205624        -2.37943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10317594     iterations=    11 aa      1.95659       -0.523854         1.51796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05048997     iterations=     8 aa      2.19435        0.278073        -1.66385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02410339     iterations=     8 aa    -0.557658        0.229116         3.00955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03864243     iterations=     6 aa     -1.30015        0.130957       -0.986178E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15395169     iterations=    10 aa    -0.409061         1.32493         2.41627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30627876     iterations=    16 aa      1.05060        0.993069         2.13239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91946565     iterations=    11 aa     0.501165        -1.98369        0.397754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05069558     iterations=     8 aa     -1.07421        -2.22774        0.552756E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26483727     iterations=    12 aa    -0.288737         2.54913        0.792700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10317594     iterations=    13 aa     0.771032         1.31539        -1.23071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26483727     iterations=    18 aa    -0.551189       -0.507681       -0.669138E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49044729     iterations=    10 aa     0.902117         1.00892         2.77473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30627876     iterations=     7 aa     0.339008        -1.21707        -1.44812    
guidesymopt> BEST orientation guidesym value     -20.70713648     for aa      2.193489436       -0.4264723604        0.6401711725     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3618475     RMS=    0.7698761671E-02
guidesymcheck> mean and sd:         0.4183462620        0.3415260803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.0427094899        2.0427094899       -3.6239291609
guidesymcheck> mean and sd:         0.4275002698        0.3102826904 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5631498884        1.8146054227       -3.8117648877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4329 E=    -120.087810140795     steps=   63 RMS= 0.53296E-02 Markov E=    -120.361847461263     t=      270.7
guidesymopt> initial guidesym value for identity orientation=    -20.08538939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38460712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25786547     iterations=    13 aa    -0.884279        -2.94487       -0.128551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96715604     iterations=    16 aa     0.959484E-01     1.03931         1.24800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02028609     iterations=    15 aa     0.266007        0.233376       -0.743305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00150790     iterations=    14 aa      2.40773       -0.196350E-01     1.80071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07322688     iterations=     9 aa     0.819222         1.37602        -2.01392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48209947     iterations=    19 aa     -2.29767        0.213542        0.712955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62632056     iterations=    12 aa      2.33216       -0.856739        -1.14740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62632056     iterations=    20 aa      1.70948         1.37429       -0.972628E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44326390     iterations=    10 aa      1.47947         1.67847       -0.220542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62632056     iterations=    11 aa     0.103446         2.32309        0.826178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18103412     iterations=    18 aa     -2.03609       -0.483891        -2.15308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24505549     iterations=    13 aa     -1.31084       -0.981713         1.03579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24505549     iterations=    13 aa     -1.33860       -0.923703        0.976581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48209947     iterations=    15 aa     0.145806       -0.991751        -1.23864    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96715604     iterations=     8 aa     -1.02980        -1.93267        0.323495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04098763     iterations=    13 aa      2.35980        -1.66843         1.00883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02028609     iterations=    15 aa     0.236857        0.257458       -0.531726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13413611     iterations=    18 aa     0.930548E-01   -0.250491        0.539749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01350893     iterations=     9 aa    -0.710470        -1.49844         2.05311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84483191     iterations=     6 aa     -1.24385        -1.66383         1.46308    
guidesymopt> BEST orientation guidesym value     -20.96715604     for aa     0.9594841875E-01     1.039312852         1.248000546     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0878101     RMS=    0.5329637043E-02
guidesymcheck> mean and sd:         0.4441754096        0.3799693312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4214568594        0.3355905872 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4330 E=    -118.799444919024     steps=  144 RMS= 0.68682E-02 Markov E=    -120.087810140795     t=      270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4331 E=    -120.727959386736     steps=   96 RMS= 0.74827E-02 Markov E=    -120.087810140795     t=      270.9
guidesymopt> initial guidesym value for identity orientation=    -20.00726072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77459645    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79299901     iterations=    15 aa      1.66923        -2.10543         1.41274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51809796     iterations=    14 aa     -1.09014        0.767488E-01    -1.51361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38705769     iterations=    15 aa     -1.18364         1.19240        -1.40025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00149384     iterations=    11 aa     0.319191         1.72174         2.19631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13257175     iterations=    14 aa     -1.93364       -0.601255        -2.35861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13642002     iterations=     8 aa    -0.173667       -0.352327        -2.76254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21897773     iterations=    12 aa    -0.199264       -0.335505E-01     2.35109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51809796     iterations=    24 aa     0.114175        -1.11259         1.65964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51809796     iterations=    11 aa    -0.602910         2.35236         1.13022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51809796     iterations=    22 aa     0.770098        -1.12075         2.51869    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38705769     iterations=    10 aa     -1.16580        -1.08555         1.02933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38705769     iterations=     9 aa      1.64087       -0.153433       -0.298893    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79299901     iterations=    13 aa      1.12137       -0.312064        -1.91362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13257175     iterations=    11 aa     -1.71119        0.809576         1.21982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77459645     iterations=    11 aa     -1.23757        -2.31690        -1.24179    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14245035     iterations=     7 aa      1.83473       -0.537043         2.20820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51809796     iterations=    14 aa      2.24969        0.231482       -0.737237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51809796     iterations=    12 aa      2.23613        0.285119       -0.711534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38705769     iterations=    16 aa      1.28811        -1.29124        -1.32179    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79299901     iterations=    11 aa     0.677349        0.699235        0.321452E-01
guidesymopt> BEST orientation guidesym value     -20.79299901     for aa      1.669231772        -2.105427435         1.412737958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7279594     RMS=    0.7482672716E-02
guidesymcheck> mean and sd:         0.4533270335        0.3355684526 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4722442273        0.3770634204 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4332 E=    -120.248635784880     steps=   70 RMS= 0.76958E-02 Markov E=    -120.727959386736     t=      271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4333 E=    -119.547808663066     steps=   89 RMS= 0.72441E-02 Markov E=    -120.727959386736     t=      271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4334 E=    -120.728086725076     steps=   74 RMS= 0.67856E-02 Markov E=    -120.727959386736     t=      271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4335 E=    -120.728168055603     steps=   89 RMS= 0.69175E-02 Markov E=    -120.728086725076     t=      271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4336 E=    -120.049876727496     steps=   94 RMS= 0.64758E-02 Markov E=    -120.728168055603     t=      271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4337 E=    -120.149222115747     steps=   93 RMS= 0.73239E-02 Markov E=    -120.728168055603     t=      271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4338 E=    -120.316094311003     steps=  104 RMS= 0.76201E-02 Markov E=    -120.728168055603     t=      271.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4339 E=    -119.938617434180     steps=   98 RMS= 0.78714E-02 Markov E=    -120.728168055603     t=      271.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4340 E=    -120.728201760304     steps=   89 RMS= 0.56949E-02 Markov E=    -120.728168055603     t=      271.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4341 E=    -120.129254358796     steps=   70 RMS= 0.53749E-02 Markov E=    -120.728201760304     t=      271.5
guidesymopt> initial guidesym value for identity orientation=    -19.92518044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22896322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03767280     iterations=    17 aa     0.249976        0.324818       -0.493420    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71742033     iterations=     8 aa     0.505537        -2.23073       -0.618113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23204783     iterations=     7 aa      1.20274        -1.42955        -1.40527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32362832     iterations=     7 aa     -2.68246        0.529247       -0.945911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10501176     iterations=    13 aa     0.152285         1.42164       -0.600305    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71742033     iterations=    14 aa      2.29927       -0.260559        0.714053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03320756     iterations=     8 aa    -0.121298        -1.67712        0.600622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07907423     iterations=     9 aa     0.464198         1.45139        -1.45355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02784802     iterations=     8 aa     0.991193E-03     1.71174        0.197403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94409476     iterations=    12 aa     -1.17531         1.25395        0.122347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98599179     iterations=    17 aa      1.66870         2.15892       -0.438276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30125153     iterations=    13 aa     0.503669       -0.783221       -0.483244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32362832     iterations=    10 aa     -2.19298        -1.17407       -0.457449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30125153     iterations=    17 aa      2.60416         1.60315        -1.45845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14076943     iterations=    10 aa     -1.74340        -1.56503         1.64014    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79707443     iterations=     8 aa     -1.80995        -1.19271       -0.249361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83558576     iterations=    11 aa    -0.778451        -1.83568       -0.305621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02784802     iterations=    13 aa     -1.40488         1.31448         1.36586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40435409     iterations=    18 aa      1.11843         1.74582        0.275455    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79707443     iterations=    10 aa     -2.17910       -0.490116       -0.654080    
guidesymopt> BEST orientation guidesym value     -20.79707443     for aa     -1.809950914        -1.192711577       -0.2493608269     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1292544     RMS=    0.5374915408E-02
guidesymcheck> mean and sd:         0.4524627651        0.3482279583 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4389510059        0.3442083352 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4342 E=    -120.092048776886     steps=   63 RMS= 0.59009E-02 Markov E=    -120.129254358796     t=      271.5
guidesymopt> initial guidesym value for identity orientation=    -19.99886645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82722371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36860603     iterations=    25 aa     0.593432         3.40165         1.10681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91512483     iterations=    12 aa     -1.02465        0.764572       -0.174474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29893176     iterations=    22 aa      2.25801       -0.715134        -1.25348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90362516     iterations=    12 aa      1.60173       -0.974950        -1.79095    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82722371     iterations=    13 aa     -2.19363       -0.480084       -0.664159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84503776     iterations=     8 aa      1.04981       -0.971495        0.243716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11949224     iterations=     9 aa      1.01611       -0.816838E-01     1.23785    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82722371     iterations=    11 aa      1.11023       -0.129512        -1.67844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98999523     iterations=    11 aa      2.26851         1.00364       -0.246714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83967885     iterations=     9 aa      1.40186       -0.559678       -0.567349E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98999523     iterations=     7 aa     -1.08656         2.56942        0.937973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79878205     iterations=    10 aa    -0.253364E-02    -2.06711       -0.942481E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99442549     iterations=     6 aa    -0.958154       -0.426500        -1.30286    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82722371     iterations=    15 aa     0.543963        0.816133        0.324392    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82722371     iterations=    11 aa      1.12833       -0.655024        -2.38818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99442549     iterations=    10 aa    -0.888743         2.15770        0.906214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87637952     iterations=    11 aa     0.836357         1.66890       -0.522729    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82722371     iterations=    11 aa    -0.911292         1.06043         2.62162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11949224     iterations=     9 aa     0.117408        -1.01925        -1.29106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83967885     iterations=    15 aa     -1.64722       -0.524922        0.987601    
guidesymopt> BEST orientation guidesym value     -20.82722371     for aa     0.5439634940        0.8161334060        0.3243923018     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0920488     RMS=    0.5900939983E-02
guidesymcheck> mean and sd:         0.4116941129        0.3327960448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4515660845        1.4515660845       -3.2861754965
guidesymcheck> mean and sd:         0.4335183265        0.3458989446 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4343 E=    -118.663710311446     steps=   76 RMS= 0.61976E-02 Markov E=    -120.092048776886     t=      271.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4344 E=    -120.004631404699     steps=  154 RMS= 0.67598E-02 Markov E=    -120.092048776886     t=      271.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4345 E=    -120.409079029377     steps=  222 RMS= 0.51190E-02 Markov E=    -120.092048776886     t=      271.8
guidesymopt> initial guidesym value for identity orientation=    -19.93661414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14222941    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21437254     iterations=    11 aa    -0.835107         1.59537        -1.86571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12287646     iterations=     8 aa     -1.20139         2.79717        0.250025    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75684660     iterations=     9 aa      1.08032       -0.601998E-03    -1.52099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21437254     iterations=    13 aa     -1.04176         1.34337        -1.61214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34582776     iterations=    19 aa     0.639281       -0.651034       -0.202192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57788448     iterations=    13 aa      2.30479        0.152118        0.885760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14222941     iterations=     9 aa    -0.441604       -0.371096        -1.60705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15789572     iterations=     7 aa     0.848365        -1.41572        0.653038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87099005     iterations=     9 aa     0.854520        -1.16034       -0.220638E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57788448     iterations=    13 aa      2.31789        0.365884        0.975091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97452296     iterations=     7 aa     -1.26859         1.31217         1.34336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87099005     iterations=    12 aa      1.70805        0.487177         1.88591    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75684660     iterations=    15 aa    -0.427525         1.09977         2.01059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34582776     iterations=     7 aa     0.316717         2.44718        -1.02566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57683611     iterations=     6 aa    -0.266926         2.29697        0.961668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34582776     iterations=    10 aa     0.315465         2.44710        -1.02524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12287646     iterations=    11 aa    -0.211877       -0.276136E-02    -1.75790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13372312     iterations=     7 aa     0.771430       -0.886622         2.00455    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57788448     iterations=    14 aa    -0.109786         1.06182        -1.33689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33033194     iterations=     8 aa      1.22582         1.60022        0.352706    
guidesymopt> BEST orientation guidesym value     -20.75684660     for aa      1.080320017       -0.6019983068E-03    -1.520990442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4090790     RMS=    0.5118993400E-02
guidesymcheck> mean and sd:         0.4467588406        0.3517718131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6489799366        1.6489799366       -3.4325921219
guidesymcheck> mean and sd:         0.4663399868        0.3507844124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4346 E=    -118.651960706330     steps=  164 RMS= 0.56615E-02 Markov E=    -120.409079029377     t=      271.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4347 E=    -120.387992031115     steps=  106 RMS= 0.72560E-02 Markov E=    -120.409079029377     t=      272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4348 E=    -120.155023514599     steps=  146 RMS= 0.59442E-02 Markov E=    -120.409079029377     t=      272.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4349 E=    -119.807111734933     steps=   63 RMS= 0.75145E-02 Markov E=    -120.409079029377     t=      272.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4350 E=    -118.500579481761     steps=  120 RMS= 0.65612E-02 Markov E=    -120.409079029377     t=      272.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4351 E=    -120.409438557280     steps=   69 RMS= 0.57075E-02 Markov E=    -120.409079029377     t=      272.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4352 E=    -120.404702507163     steps=   59 RMS= 0.53122E-02 Markov E=    -120.409438557280     t=      272.3
guidesymopt> initial guidesym value for identity orientation=    -19.95007221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14748328    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20134197     iterations=     7 aa     -1.27813        0.253660        0.643994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97551019     iterations=    13 aa      1.05221        -1.82610        -1.12351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89055024     iterations=    15 aa     -1.96473       -0.514232         1.68609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07357151     iterations=     6 aa     -2.67392        0.980490        0.140150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98871131     iterations=    10 aa     0.294907        -1.49889        0.581523    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76197651     iterations=     7 aa     -2.31128         1.12832        -1.29517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16114190     iterations=     9 aa      1.18778       -0.411395        0.335446    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76197651     iterations=     8 aa      1.13151       -0.651081        -2.42966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18736129     iterations=    18 aa     0.130566         1.52954       -0.330964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62587201     iterations=    13 aa      1.00921         1.89317        0.294748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24884261     iterations=     5 aa     -1.19227       -0.947003        0.902404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93358413     iterations=    16 aa     0.501925         1.49096         2.27948    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76197651     iterations=    16 aa     0.225984        0.981492        0.941592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24884261     iterations=     8 aa      1.64086       -0.535698       -0.641490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16114190     iterations=     9 aa     0.917258E-01    -1.44274        -1.66418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06939034     iterations=    10 aa      1.42793       -0.447949       -0.926959    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76197651     iterations=    12 aa     0.627995        0.734802        0.586368E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76197651     iterations=    19 aa     -2.37680        0.456119        -1.08300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92740943     iterations=     7 aa     0.299046        -2.75244        0.720814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24884261     iterations=     9 aa      1.67977       -0.269206       -0.409216    
guidesymopt> BEST orientation guidesym value     -20.76197651     for aa      1.131507796       -0.6510813990        -2.429657393     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4047025     RMS=    0.5312223645E-02
guidesymcheck> mean and sd:         0.4477184668        0.3544616517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5956451027        1.5956451027       -3.4383309061
guidesymcheck> mean and sd:         0.4662982513        0.3546038051 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4353 E=    -118.888412051129     steps=   88 RMS= 0.78533E-02 Markov E=    -120.404702507163     t=      272.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4354 E=    -119.532946912919     steps=   66 RMS= 0.54529E-02 Markov E=    -120.404702507163     t=      272.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4355 E=    -119.639685857683     steps=   86 RMS= 0.69411E-02 Markov E=    -120.404702507163     t=      272.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4356 E=    -119.573641914908     steps=  107 RMS= 0.59451E-02 Markov E=    -120.404702507163     t=      272.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4357 E=    -118.998210402732     steps=  102 RMS= 0.71413E-02 Markov E=    -120.404702507163     t=      272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4358 E=    -120.404234857127     steps=   57 RMS= 0.77474E-02 Markov E=    -120.404702507163     t=      272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4359 E=    -119.005923163539     steps=  106 RMS= 0.56377E-02 Markov E=    -120.404234857127     t=      272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4360 E=    -120.409134722317     steps=   61 RMS= 0.62170E-02 Markov E=    -120.404234857127     t=      272.7
guidesymopt> initial guidesym value for identity orientation=    -19.93725258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56829015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87498582     iterations=    11 aa     0.444371         1.01176       -0.879532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10219916     iterations=    16 aa      1.26649       -0.168062        0.652539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31602151     iterations=    12 aa    -0.417193E-01     2.40213       -0.896965    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57367937     iterations=    10 aa      1.28002        -1.75528       -0.238860    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57367937     iterations=    16 aa    -0.735146        0.646470        0.211609E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15370201     iterations=    14 aa     -1.32310        -1.23738        -1.39737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31602151     iterations=    10 aa    -0.587925        -1.09930        -2.49746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12443338     iterations=    15 aa    -0.207285       -0.142702E-02    -1.74735    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19128837     iterations=    19 aa      1.39326        0.625921         2.54976    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57367937     iterations=    21 aa     -1.08633       -0.103439         1.50852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87498582     iterations=     9 aa     -1.42587        -1.69794       -0.912388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90599647     iterations=     9 aa      1.50423       -0.200888        0.360183    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75844292     iterations=    18 aa     -1.94593        -1.02569       -0.396187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18216895     iterations=    11 aa    -0.312493        -1.83745         1.98919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86123544     iterations=     7 aa      1.03821         1.76784        -1.65756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18216895     iterations=     7 aa     -1.31653       -0.711286        0.620454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15203298     iterations=     8 aa     0.823551        0.365892         1.68860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10219916     iterations=    23 aa    -0.260584        -1.55350        -2.05410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10219916     iterations=    20 aa      1.04808         1.35006         2.34024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56829015     iterations=    11 aa    -0.802540       -0.604441       -0.332217    
guidesymopt> BEST orientation guidesym value     -20.75844292     for aa     -1.945929702        -1.025690492       -0.3961874839     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4091347     RMS=    0.6217032598E-02
guidesymcheck> mean and sd:         0.4668985711        0.3544482114 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4464295598        0.3520363502 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6263572702        2.1671471591       -3.4321704141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4361 E=    -119.344581524539     steps=  129 RMS= 0.77594E-02 Markov E=    -120.409134722317     t=      272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4362 E=    -119.771141814825     steps=   74 RMS= 0.63767E-02 Markov E=    -120.409134722317     t=      272.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4363 E=    -119.185172270408     steps=   85 RMS= 0.66484E-02 Markov E=    -120.409134722317     t=      272.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4364 E=    -119.137707757032     steps=   82 RMS= 0.65959E-02 Markov E=    -120.409134722317     t=      273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4365 E=    -119.342655018685     steps=   81 RMS= 0.70704E-02 Markov E=    -120.409134722317     t=      273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4366 E=    -119.699119754340     steps=   68 RMS= 0.64757E-02 Markov E=    -120.409134722317     t=      273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4367 E=    -120.254305595033     steps=  108 RMS= 0.54977E-02 Markov E=    -120.409134722317     t=      273.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4368 E=    -119.488611910700     steps=   81 RMS= 0.53876E-02 Markov E=    -120.409134722317     t=      273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4369 E=    -119.981437301164     steps=   63 RMS= 0.57778E-02 Markov E=    -120.409134722317     t=      273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4370 E=    -120.090147169477     steps=   80 RMS= 0.76955E-02 Markov E=    -120.409134722317     t=      273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4371 E=    -120.059332158905     steps=  149 RMS= 0.79369E-02 Markov E=    -120.409134722317     t=      273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4372 E=    -120.161765768757     steps=  142 RMS= 0.69038E-02 Markov E=    -120.409134722317     t=      273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4373 E=    -119.852182795447     steps=  105 RMS= 0.74245E-02 Markov E=    -120.409134722317     t=      273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4374 E=    -120.573119613129     steps=  151 RMS= 0.69666E-02 Markov E=    -120.409134722317     t=      273.6
guidesymopt> initial guidesym value for identity orientation=    -19.84476220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58976624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34456753     iterations=     9 aa     0.700726       -0.567549        -2.15386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35406884     iterations=    19 aa     -2.41714       -0.554318        0.957844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32310567     iterations=    16 aa    -0.978562E-01     1.03782        -1.09891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25130408     iterations=    13 aa      2.59486        0.469226         1.16246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14269454     iterations=     9 aa      1.11699         1.38584        -1.03923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32310567     iterations=    10 aa    -0.716724        -2.28228        -1.07970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09748458     iterations=    13 aa     -1.20900       -0.472042        0.863401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02756643     iterations=     9 aa    -0.312255        0.115575        0.560803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09748458     iterations=    11 aa      1.89564        0.137065        0.273441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09288044     iterations=    10 aa     0.259249        0.762108E-01    0.327027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19801970     iterations=     9 aa     0.248232         1.41671        -1.04003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32310567     iterations=    20 aa      1.71116        -1.32982        0.248008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32310567     iterations=    23 aa     -1.09654        -1.14755         2.93933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34456753     iterations=     9 aa     0.416317        0.636703         1.02062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35406911     iterations=    42 aa    -0.660045        -2.39126        -1.25113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25130408     iterations=     7 aa    -0.131295E-01    0.899801       -0.892470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14269454     iterations=    16 aa    -0.931454        -1.25961        -1.05510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25130408     iterations=     7 aa      2.57030         1.02958         1.27511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13604258     iterations=    12 aa     -1.08648       -0.909269        -1.93727    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35406884     iterations=    13 aa     0.939256        0.850155         2.69658    
guidesymopt> BEST orientation guidesym value     -20.58976624     for aa     -1.456093313        -1.556285265        0.2262250859     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5731196     RMS=    0.6966612485E-02
guidesymcheck> mean and sd:         0.5101195770        0.3707468563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7061551298        1.7061551298       -3.1530083858
guidesymcheck> mean and sd:         0.5216542915        0.4064935378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.7534166076        3.4595717374       -3.1530083858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4375 E=    -119.729810777895     steps=  105 RMS= 0.72507E-02 Markov E=    -120.573119613129     t=      273.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4376 E=    -119.085278266707     steps=   75 RMS= 0.69425E-02 Markov E=    -120.573119613129     t=      273.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4377 E=    -120.875060529210     steps=   82 RMS= 0.76643E-02 Markov E=    -120.573119613129     t=      273.7
guidesymopt> initial guidesym value for identity orientation=    -19.66925426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27324478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96912829     iterations=    14 aa     0.298803       -0.195914        -1.24692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80165503     iterations=     9 aa     -2.34733        -1.79254       -0.568600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92180493     iterations=    11 aa     0.443552         1.53167         2.66647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79240070     iterations=     8 aa    -0.878947         1.80103        -1.48584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98939467     iterations=    22 aa    -0.865967        0.426338         1.02974    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55158161     iterations=    14 aa     0.363940         1.02467        0.870627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27324478     iterations=     7 aa      1.88296        -1.72612        -1.54242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73080235     iterations=    10 aa      1.84631         1.05693         1.89598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80165503     iterations=     8 aa      1.29810        -2.41692        0.101119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98939467     iterations=    10 aa      1.33471        -1.77917        0.951065E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55158161     iterations=    15 aa     -1.17076         1.12628         2.80336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27324478     iterations=    33 aa    -0.187185        -1.17779         1.31063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28919543     iterations=    17 aa    -0.512300        -1.02454        -2.45405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98939467     iterations=    20 aa    -0.806055        0.502407        0.845714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27324478     iterations=    11 aa     -1.14304        0.932627        -2.36247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28919543     iterations=    15 aa     -2.42375       -0.442880        0.863287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97108612     iterations=    13 aa     -2.03658        0.519937         1.66849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27324478     iterations=    10 aa      1.16608         1.70393        0.364789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79240070     iterations=    10 aa     -1.46425         1.05590       -0.823857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09644354     iterations=     8 aa     0.485935         2.20648        0.546806    
guidesymopt> BEST orientation guidesym value     -20.55158161     for aa     -1.170757983         1.126275782         2.803356573     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8750605     RMS=    0.7664340521E-02
guidesymcheck> mean and sd:         0.4808068270        0.4121088991 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7400682046        1.7400682046       -3.1773981612
      40        1.8613216646        1.8613216646       -2.6362815216
guidesymcheck> suggest replacing atom       40 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4378 E=     -120.7849951666 steps=   66 RMS= 0.74721E-02                               t=      273.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4379 E=     -119.7768223377 steps=   61 RMS= 0.60471E-02                               t=      273.9
guidesymcheck> mean and sd:         0.4603245702        0.3588742025 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4380 E=    -120.343897673782     steps=  102 RMS= 0.76550E-02 Markov E=    -120.875060529210     t=      273.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4381 E=    -120.488817018286     steps=   92 RMS= 0.72090E-02 Markov E=    -120.875060529210     t=      274.0
guidesymopt> initial guidesym value for identity orientation=    -19.54431889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.70700502    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34168740     iterations=    13 aa    -0.842224        0.271229         1.02840    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79521901     iterations=     9 aa     0.445109        0.969093        0.702235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34168740     iterations=    10 aa      2.48100        0.813744         1.08146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80399881     iterations=    16 aa     -1.08041         2.33094        0.137637E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81461565     iterations=     7 aa      2.26294       -0.482410        -1.41097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24297117     iterations=    10 aa     -1.11421        0.286422        -2.11299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11906416     iterations=    11 aa    -0.608989        -1.51627       -0.623333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71149695     iterations=     8 aa     -1.29920         1.44152        -1.05902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34168740     iterations=    17 aa    -0.436986        0.725682       -0.317332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65958973     iterations=    13 aa    -0.154112E-01    0.816714         2.89822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11906416     iterations=     5 aa     0.297404         1.52422       -0.338629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62810435     iterations=     8 aa     -1.18668         2.15494        -1.15093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97713954     iterations=    14 aa      1.23773         1.27907        -1.56035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34168740     iterations=     8 aa      2.30841       -0.582804        0.614081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30423627     iterations=     9 aa     -2.04110        0.934608        0.184487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30423627     iterations=     8 aa     0.248448       -0.947816        -1.32421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97713954     iterations=    19 aa    -0.315577        -1.61344       -0.680512    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79521901     iterations=    10 aa     0.693370        0.779522        0.165383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89714004     iterations=     8 aa      1.51139       -0.254793E-01     1.84618    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79521901     iterations=    22 aa    -0.505343         1.21723         2.15011    
guidesymopt> BEST orientation guidesym value     -20.79521901     for aa     0.6933696683        0.7795222828        0.1653825191     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4888170     RMS=    0.7208960549E-02
guidesymcheck> mean and sd:         0.4142826210        0.3711643572 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8471245332        1.8471245332       -2.9317865329
guidesymcheck> mean and sd:         0.4002377912        0.3265117393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4095046543        2.7650203841       -3.3983813162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4382 E=    -120.553684895423     steps=  132 RMS= 0.75745E-02 Markov E=    -120.488817018286     t=      274.1
guidesymopt> initial guidesym value for identity orientation=    -19.10686003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14100409    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14100409     iterations=    12 aa    -0.712505        -2.36608        -1.26021    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14100409     iterations=     8 aa      1.72143        -1.26253        0.567355E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78621718     iterations=    13 aa    -0.961623       -0.669459        -2.51671    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.14100409     iterations=    12 aa    -0.873720        0.508726        0.281030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.14100409     iterations=    12 aa     0.690966        -2.09874       -0.658804    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.14100409     iterations=    14 aa    -0.754395        0.667987       -0.798299E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.46072810     iterations=    11 aa      1.13126        0.855414        -1.72933    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.14100409     iterations=     9 aa      1.53292        -1.48761       -0.105033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.31824496     iterations=     7 aa     -1.51314        0.343838        0.134190    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.14100409     iterations=    17 aa    -0.785877E-01     1.11712        -1.48514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62577492     iterations=    11 aa     -1.25933         1.47567       -0.356761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.33921233     iterations=     9 aa     0.520022        0.310751         1.07380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93549789     iterations=    13 aa      1.13971        0.623795E-01    -1.27166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.45981661     iterations=     6 aa    -0.520290        -1.22357        -1.04440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93549789     iterations=    10 aa     0.322673         1.05104        0.922093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83826984     iterations=    19 aa     -1.00247        -1.10754        -2.56130    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93549789     iterations=    10 aa     0.210693         1.10081         1.11639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56908735     iterations=    10 aa     -1.89111        0.640773         1.87971    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56908735     iterations=     8 aa     -1.09294        -1.24299        -1.06241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69866777     iterations=     5 aa     0.523744       -0.706051       -0.827902    
guidesymopt> BEST orientation guidesym value     -20.14100409     for aa    -0.7543947928        0.6679868097       -0.7982985991E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5536849     RMS=    0.7574481596E-02
guidesymcheck> mean and sd:         0.5223130749        0.3990534459 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4925150922        0.3413169867 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4383 E=    -119.496327621105     steps=   92 RMS= 0.63362E-02 Markov E=    -120.553684895423     t=      274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4384 E=    -119.332574784512     steps=  146 RMS= 0.70307E-02 Markov E=    -120.553684895423     t=      274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4385 E=    -118.655434700764     steps=   89 RMS= 0.59287E-02 Markov E=    -120.553684895423     t=      274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4386 E=    -119.013042464311     steps=   67 RMS= 0.75988E-02 Markov E=    -120.553684895423     t=      274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4387 E=    -119.674241455635     steps=   90 RMS= 0.64159E-02 Markov E=    -120.553684895423     t=      274.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4388 E=    -118.944234845709     steps=  220 RMS= 0.73546E-02 Markov E=    -120.553684895423     t=      274.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4389 E=    -119.725007835207     steps=  128 RMS= 0.65985E-02 Markov E=    -120.553684895423     t=      274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4390 E=    -120.186044173249     steps=   82 RMS= 0.76221E-02 Markov E=    -120.553684895423     t=      274.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4391 E=    -119.950233736431     steps=   66 RMS= 0.50823E-02 Markov E=    -120.553684895423     t=      274.6
guidesymopt> initial guidesym value for identity orientation=    -19.34269598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88219083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72569335     iterations=    10 aa     0.138268         1.58905       -0.191723    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18617201     iterations=    25 aa     0.658374        -2.09931       -0.657126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99520944     iterations=    15 aa      2.31211        0.267307       -0.841345    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84961574     iterations=    15 aa     0.928000       -0.292226E-01     2.46810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03818743     iterations=    18 aa     -2.23568        0.469649        -1.10832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72569335     iterations=    10 aa    -0.357677         1.55903        0.294672    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.18617201     iterations=    22 aa     -1.13720       -0.416766         1.88980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12050031     iterations=     9 aa     0.390802       -0.994046       -0.631901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12050031     iterations=     9 aa     0.956888E-01    -1.11256        -1.15028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85194772     iterations=    15 aa     -1.58216        -1.60181         1.25598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85194772     iterations=    23 aa     -1.01906         1.90144        -1.03836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55394714     iterations=     6 aa     0.457900        0.438676         1.50480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78925827     iterations=     8 aa     0.954827        0.437414E-02   -0.889936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03818743     iterations=    14 aa    -0.639284         1.25256         2.27391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72569335     iterations=    17 aa    -0.607616        -1.46883       -0.674471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60361719     iterations=    12 aa     -2.84322        -1.13475       -0.504832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81164055     iterations=    10 aa     0.588475         1.74409        0.896398    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.18617201     iterations=    11 aa      1.84705        -1.06712        0.208276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12050031     iterations=     9 aa     -2.30312       -0.317751         1.11929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83182466     iterations=    10 aa     0.560547         1.67138        0.312717    
guidesymopt> BEST orientation guidesym value     -20.18617201     for aa      1.847045505        -1.067123121        0.2082761659     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9502337     RMS=    0.5082274120E-02
guidesymcheck> mean and sd:         0.4974120169        0.4040371927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.3578941705        2.3578941705       -3.4458337397
guidesymcheck> mean and sd:         0.4984737391        0.3990293655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8912149272        2.2881893440       -3.2601405206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4392 E=    -119.152308503888     steps=   90 RMS= 0.68040E-02 Markov E=    -119.950233736431     t=      274.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4393 E=    -118.498151129685     steps=   68 RMS= 0.74567E-02 Markov E=    -119.950233736431     t=      274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4394 E=    -120.542337694972     steps=   66 RMS= 0.67491E-02 Markov E=    -119.950233736431     t=      274.8
guidesymopt> initial guidesym value for identity orientation=    -19.34524353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85907291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72862943     iterations=    13 aa      1.04648         1.05601        -1.28587    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.07378966     iterations=     6 aa     0.594951        -2.14097       -0.674838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96497035     iterations=    11 aa    -0.950164         1.02058        -2.43385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60650711     iterations=    20 aa    -0.496879         2.59571       -0.632218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.47671121     iterations=     9 aa     -1.52757         2.25731       -0.685676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64775797     iterations=     8 aa     -1.01742         1.28012        -1.25615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63243987     iterations=    10 aa     0.216671        0.490943E-01     1.24084    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56848368     iterations=    15 aa    -0.995195       -0.576754        -1.36473    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.10658581     iterations=    18 aa      1.05529        0.289648       -0.888046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62650197     iterations=     8 aa    -0.132399        0.278181        -1.19881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07378966     iterations=    14 aa      1.80779        -1.15729        0.164164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85907291     iterations=     8 aa     0.366523       -0.621184        0.594295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07378966     iterations=    18 aa    -0.612504        -2.36077        -1.19560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96497035     iterations=    10 aa      1.82045        -1.79183        -1.39603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07378966     iterations=    24 aa     -1.75588        -2.10894        -1.49825    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.10658581     iterations=     9 aa    -0.164470         1.20266         1.69292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.47671121     iterations=     9 aa     -2.22961        -1.34932        0.415133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72862943     iterations=    14 aa     -2.13850       -0.571629        -1.72946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96345520     iterations=    13 aa      2.35812        0.952042       -0.675988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81021476     iterations=    12 aa      1.81044       -0.968968         2.48362    
guidesymopt> BEST orientation guidesym value     -20.10658581     for aa      1.055289005        0.2896484598       -0.8880458556     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5423377     RMS=    0.6749126262E-02
guidesymcheck> mean and sd:         0.4689581658        0.3346917200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5376177886        1.5376177886       -3.4439583856
guidesymcheck> mean and sd:         0.4834893690        0.3643449077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9590008464        2.5529832461       -3.3541492243
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4395 E=    -120.592977961136     steps=  114 RMS= 0.60641E-02 Markov E=    -120.542337694972     t=      274.9
guidesymopt> initial guidesym value for identity orientation=    -19.72033314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30465144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08024910     iterations=    16 aa     0.999161        0.409404       -0.844701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01601764     iterations=     8 aa    -0.228599       -0.936036        -1.18910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08024910     iterations=    15 aa     -1.35688        0.956540         2.87151    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30465144     iterations=    10 aa     -1.06297       -0.183814E-01    -1.40290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62674163     iterations=     9 aa      1.71993       -0.186911        -2.11675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98014313     iterations=    17 aa      1.43781         2.80498        0.466696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70201661     iterations=    11 aa     -1.58363       -0.708554E-01     1.40303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17748890     iterations=    14 aa    -0.455640         1.29950         2.56743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03176567     iterations=    13 aa    -0.970235         2.23000        0.122994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81607142     iterations=    21 aa     -1.50200         2.54042       -0.197518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08024910     iterations=    12 aa      1.89529        -1.87781         1.53132    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47816439     iterations=     9 aa    -0.758177E-01    -1.17151        -1.35459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03176567     iterations=     9 aa     0.687472       -0.387181         1.49442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07898063     iterations=     7 aa     -1.45424        0.395690       -0.328076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76126269     iterations=     9 aa      1.77779       -0.672403        -1.25210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22598981     iterations=     7 aa    -0.158069         1.39663        0.133430    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47816439     iterations=    10 aa     -2.17106        -1.45482         1.54753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22598981     iterations=    12 aa     -1.18697        -1.43162        -1.04269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30465144     iterations=    10 aa    -0.945830       -0.325286       -0.832669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30465144     iterations=     9 aa    -0.121446        -1.03227         1.22572    
guidesymopt> BEST orientation guidesym value     -20.47816439     for aa    -0.7581766287E-01    -1.171505265        -1.354591718     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5929780     RMS=    0.6064077697E-02
guidesymcheck> mean and sd:         0.4750588397        0.3942829938 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.7086062937        1.7086062937       -3.6679665618
      46        1.8311901227        1.8311901227       -3.7530687699
guidesymcheck> suggest replacing atom       46 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4396 E=     -119.9549452108 steps=  120 RMS= 0.58633E-02                               t=      275.0
guidesymcheck> suggest replacing atom       16 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4397 E=     -120.0784999724 steps=   54 RMS= 0.64086E-02                               t=      275.1
guidesymcheck> mean and sd:         0.4664021049        0.3713468798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6363601841        3.0464790293       -3.0556929713
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4398 E=    -118.768326020267     steps=  100 RMS= 0.72554E-02 Markov E=    -120.592977961136     t=      275.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4399 E=    -120.867776351740     steps=   81 RMS= 0.42068E-02 Markov E=    -120.592977961136     t=      275.2
guidesymopt> initial guidesym value for identity orientation=    -19.55123060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36472136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24466475     iterations=    22 aa     0.537833        0.994654        -2.29793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06424085     iterations=    16 aa    -0.589863        -1.82180         1.97259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06424085     iterations=    10 aa     -1.09237         1.23249        -1.26615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57286255     iterations=     8 aa      1.89062       -0.336965        0.216092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76072897     iterations=     8 aa     0.448219         1.89906        -1.58644    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36472136     iterations=     9 aa     -1.01080       -0.222428        -1.06224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16806352     iterations=    11 aa     0.506680         1.30043       -0.636593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14922055     iterations=    10 aa     0.901515        0.282582       -0.303636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03651651     iterations=     9 aa      1.18687       -0.793739        -2.45885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91396707     iterations=     9 aa     0.648238         2.80953       -0.874262    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41130077     iterations=    17 aa      1.33680         2.05685        -1.41182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14922055     iterations=    12 aa     0.940982       -0.609243        -1.90409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83091790     iterations=    12 aa    -0.976545E-02   -0.330159        -2.37847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63626787     iterations=    14 aa      1.78723         1.71088        0.841363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82606450     iterations=     7 aa      1.72516        0.129984       -0.672096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83091790     iterations=    10 aa      1.37403         2.81102       -0.404034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14922055     iterations=    12 aa     -1.49885         2.25625        -1.36763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14922055     iterations=     9 aa    -0.323091         1.23400         2.45266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83894861     iterations=     8 aa    -0.705150       -0.844093        -1.87847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83091790     iterations=     7 aa     -1.54063         2.48441       -0.217397    
guidesymopt> BEST orientation guidesym value     -20.41130077     for aa      1.336799713         2.056847716        -1.411816867     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8677764     RMS=    0.4206797960E-02
guidesymcheck> mean and sd:         0.4842043872        0.4354079534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0825890540        2.0825890540       -3.4385892365
guidesymcheck> mean and sd:         0.4673164824        0.3950275293 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.6783499366        2.4231328954       -3.6598901094
       8        1.7442985170        1.7644420125       -3.8413390186
guidesymcheck> suggest replacing atom        8 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4400 E=     -119.3621375009 steps=   76 RMS= 0.68599E-02                               t=      275.2
guidesymcheck> suggest replacing atom       16 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4401 E=     -119.3994711496 steps=   71 RMS= 0.68955E-02                               t=      275.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4402 E=    -120.236980758792     steps=  150 RMS= 0.70742E-02 Markov E=    -120.867776351740     t=      275.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4403 E=    -120.867936079592     steps=   55 RMS= 0.59505E-02 Markov E=    -120.867776351740     t=      275.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4404 E=    -120.509033683897     steps=  100 RMS= 0.69020E-02 Markov E=    -120.867936079592     t=      275.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4405 E=    -120.784795813360     steps=   82 RMS= 0.62398E-02 Markov E=    -120.867936079592     t=      275.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4406 E=    -121.007537762616     steps=   71 RMS= 0.38879E-02 Markov E=    -120.867936079592     t=      275.5
guidesymopt> initial guidesym value for identity orientation=    -19.59635230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00345649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33129739     iterations=    11 aa    -0.381883         2.32297        0.993931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32235848     iterations=    16 aa      2.47889        0.472923         1.00050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84892150     iterations=    13 aa    -0.535010         1.65055       -0.790096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32235848     iterations=    27 aa      2.22567       -0.730001        0.548062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89017906     iterations=     9 aa    -0.310173       -0.584589        -1.94382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12457245     iterations=    13 aa    -0.924478        -1.91122        0.373862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86047881     iterations=    15 aa    -0.538053       -0.470935       -0.898236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64176126     iterations=     9 aa     -1.27924        0.129649        0.402178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23723015     iterations=    13 aa     -1.54985         2.31281        -1.32684    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33129739     iterations=    12 aa    -0.182759         2.31183        0.911875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80254401     iterations=     9 aa     -1.15725       -0.633720       -0.741992    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.33129739     iterations=    21 aa     0.563620         2.14210        0.557789    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.33129739     iterations=    13 aa     -1.20463         2.22697         1.28135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80254401     iterations=    12 aa     -1.33173       -0.343115        -1.16098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27774602     iterations=     7 aa      1.73597        -1.03105         1.42950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08295057     iterations=     8 aa     0.965733        0.908755        -2.28938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32235848     iterations=    19 aa     -1.02834       -0.501510         2.39976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87065820     iterations=    14 aa      2.82440       -0.153021       -0.599961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32235848     iterations=    18 aa    -0.843547E-01    0.914468        -1.17339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32235848     iterations=    14 aa      1.29817        -1.87716       -0.120579    
guidesymopt> BEST orientation guidesym value     -20.33129739     for aa    -0.3818833884         2.322973888        0.9939308678     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0075378     RMS=    0.3887931667E-02
guidesymcheck> mean and sd:         0.5037172306        0.3963810154 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.8507503575        1.8507503575       -3.5157638010
      37        2.0638655118        2.0638655118       -3.5489775747
guidesymcheck> suggest replacing atom       37 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4407 E=     -121.0072924088 steps=   51 RMS= 0.62929E-02                               t=      275.6
guidesymcheck> suggest replacing atom       40 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4408 E=     -119.6334480961 steps=   59 RMS= 0.77056E-02                               t=      275.7
guidesymcheck> mean and sd:         0.5022189488        0.3650281989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9790006686        2.6856473201       -3.8051115327
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4409 E=    -120.243686151756     steps=  129 RMS= 0.62647E-02 Markov E=    -121.007537762616     t=      275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4410 E=    -119.328926417962     steps=  168 RMS= 0.76269E-02 Markov E=    -121.007537762616     t=      275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4411 E=    -120.013973303217     steps=   76 RMS= 0.62906E-02 Markov E=    -121.007537762616     t=      275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4412 E=    -120.236192812492     steps=   75 RMS= 0.71432E-02 Markov E=    -121.007537762616     t=      275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4413 E=    -120.572198968803     steps=  137 RMS= 0.59858E-02 Markov E=    -121.007537762616     t=      276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4414 E=    -120.510085754492     steps=   88 RMS= 0.70781E-02 Markov E=    -121.007537762616     t=      276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4415 E=    -119.584120310464     steps=  111 RMS= 0.72138E-02 Markov E=    -121.007537762616     t=      276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4416 E=    -121.007719781335     steps=   67 RMS= 0.30504E-02 Markov E=    -121.007537762616     t=      276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4417 E=    -121.007470404079     steps=   88 RMS= 0.57436E-02 Markov E=    -121.007719781335     t=      276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4418 E=    -121.007525180256     steps=   53 RMS= 0.65647E-02 Markov E=    -121.007470404079     t=      276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4419 E=    -120.847885026167     steps=   76 RMS= 0.55293E-02 Markov E=    -121.007525180256     t=      276.3
guidesymopt> initial guidesym value for identity orientation=    -19.81428609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15506294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48358583     iterations=    20 aa     -2.35936       -0.247718         1.06776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73370622     iterations=    12 aa    -0.165743E-01     1.64243        -2.00151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90899736     iterations=     8 aa    -0.264677E-01     1.96083        0.517495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28197626     iterations=    11 aa     0.603138         1.28764       -0.722262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28197626     iterations=    17 aa    -0.450569        -1.71418       -0.368007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37880431     iterations=    18 aa     0.314381        -2.35374        0.890928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28197626     iterations=    12 aa      1.31651        -1.36636         1.09486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02910341     iterations=    10 aa     0.627464        0.262581       -0.652043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90899736     iterations=    14 aa      2.40034       -0.854220        -1.77150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18420356     iterations=     9 aa     0.899921         2.98231       -0.312615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35029983     iterations=     8 aa      1.03636        0.368469E-01    -1.19108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94463411     iterations=    12 aa    -0.275831        -1.62950        -1.62218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35029983     iterations=    12 aa      1.04709       -0.101111E-01    -1.27292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28197626     iterations=    10 aa      1.13896         1.02392        -1.37021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35029983     iterations=    13 aa      1.07134       -0.564669        -2.11631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80750112     iterations=    10 aa      1.36053         2.19294        0.960489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28197626     iterations=    18 aa    -0.732243        -1.64141       -0.601582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18420356     iterations=     8 aa     -2.93766        0.238340        0.779240E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18420356     iterations=     8 aa     -2.51745        -1.65358        0.242352    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.48358583     iterations=    26 aa     0.580689         2.28525        -1.03878    
guidesymopt> BEST orientation guidesym value     -20.48358583     for aa     -2.359355614       -0.2477178230         1.067756896     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8478850     RMS=    0.5529325601E-02
guidesymcheck> mean and sd:         0.4999498361        0.4077801883 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.8788665829        1.8788665829       -3.5247852595
      13        2.1084568018        2.1084568018       -3.5689657795
guidesymcheck> suggest replacing atom       13 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4420 E=     -121.0598941385 steps=   69 RMS= 0.49474E-02                               t=      276.3
guidesymcheck> suggest replacing atom       40 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4421 E=     -120.0581884354 steps=   73 RMS= 0.73088E-02                               t=      276.4
guidesymcheck> mean and sd:         0.5027361995        0.3752131578 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.7067035812        2.2470440430       -3.0349123953
      47        1.8104171810        1.8724648560       -3.4589876569
guidesymcheck> suggest replacing atom       47 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4422 E=     -120.0436691179 steps=  136 RMS= 0.79415E-02                               t=      276.4
guidesymcheck> suggest replacing atom       16 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4423 E=     -120.1199658896 steps=   69 RMS= 0.57439E-02                               t=      276.5
guidesymcheck> new minimum improves the energy from     -120.8478850     to     -121.0598941    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4424 E=    -121.058876870198     steps=   74 RMS= 0.64495E-02 Markov E=    -121.059894138513     t=      276.5
guidesymopt> initial guidesym value for identity orientation=    -19.72804916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25208815    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25368300     iterations=    34 aa    -0.943023        0.222690         1.14353    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25208815     iterations=    23 aa     0.145245         2.32233        0.834149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78972645     iterations=     8 aa    -0.584451        -1.31011        0.377498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98962398     iterations=    12 aa    -0.711670       -0.270411        -1.50632    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40990090     iterations=    23 aa     0.611690         2.22674        -1.10341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76052603     iterations=     7 aa     0.721864        -1.24890        -2.28452    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40990090     iterations=    23 aa      1.13386       -0.164393         1.31521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89885291     iterations=    18 aa     -1.42578        -2.44877         1.27946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07568400     iterations=     8 aa      2.27818        0.235518E-02     1.99375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82675081     iterations=     7 aa      1.70358        -1.40468        -1.33923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38992303     iterations=    18 aa      1.23651       -0.767924        -2.54410    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40990090     iterations=    19 aa     0.556036       -0.899250       -0.256270    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.40990090     iterations=    16 aa     -1.86140         1.01499        0.453339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07568400     iterations=     8 aa     -1.85843       -0.896036        -1.69513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15795949     iterations=     8 aa      1.59831        0.657024        0.793204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13470321     iterations=     8 aa     0.203172       -0.131981       -0.461558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76052603     iterations=     6 aa    -0.122590         1.48717         2.40339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25368300     iterations=    14 aa      2.08572       -0.903441        0.475393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71114813     iterations=    10 aa     0.683085       -0.634407         1.01971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79735609     iterations=     8 aa      1.36056         2.27675         1.21495    
guidesymopt> BEST orientation guidesym value     -20.40990090     for aa     0.6116898243         2.226735515        -1.103405479     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0588769     RMS=    0.6449468369E-02
guidesymcheck> mean and sd:         0.5025474030        0.4583975065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.6258097106        2.6258097106       -3.8415493099
guidesymcheck> mean and sd:         0.4798349760        0.3930059800 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.7786203990        2.4028775897       -3.3066172424
      46        1.8182630411        1.8647264040       -3.5082657433
guidesymcheck> suggest replacing atom       46 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4425 E=     -119.6975470684 steps=   70 RMS= 0.48805E-02                               t=      276.6
guidesymcheck> suggest replacing atom       16 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4426 E=     -120.0044273600 steps=   86 RMS= 0.57847E-02                               t=      276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4427 E=    -119.873029950105     steps=   85 RMS= 0.65843E-02 Markov E=    -121.058876870198     t=      276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4428 E=    -120.412347470184     steps=   78 RMS= 0.61864E-02 Markov E=    -121.058876870198     t=      276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4429 E=    -120.265651651936     steps=  182 RMS= 0.50725E-02 Markov E=    -121.058876870198     t=      276.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4430 E=    -121.060117341630     steps=   52 RMS= 0.45652E-02 Markov E=    -121.058876870198     t=      276.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4431 E=    -119.584864185121     steps=   83 RMS= 0.71180E-02 Markov E=    -121.060117341630     t=      276.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4432 E=    -120.448917872019     steps=   56 RMS= 0.65270E-02 Markov E=    -121.060117341630     t=      277.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4433 E=    -120.064765650426     steps=   77 RMS= 0.57981E-02 Markov E=    -121.060117341630     t=      277.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4434 E=    -120.213205954051     steps=  103 RMS= 0.72365E-02 Markov E=    -121.060117341630     t=      277.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4435 E=    -120.511541052021     steps=   97 RMS= 0.66262E-02 Markov E=    -121.060117341630     t=      277.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4436 E=    -119.842524709655     steps=   57 RMS= 0.61965E-02 Markov E=    -121.060117341630     t=      277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4437 E=    -120.178563720392     steps=  103 RMS= 0.55444E-02 Markov E=    -121.060117341630     t=      277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4438 E=    -121.059966054952     steps=   63 RMS= 0.48676E-02 Markov E=    -121.060117341630     t=      277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4439 E=    -120.240775081082     steps=   71 RMS= 0.62855E-02 Markov E=    -121.059966054952     t=      277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4440 E=    -119.601507470339     steps=  150 RMS= 0.62162E-02 Markov E=    -121.059966054952     t=      277.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4441 E=    -119.730643988440     steps=   96 RMS= 0.77052E-02 Markov E=    -121.059966054952     t=      277.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4442 E=    -120.063000914456     steps=   79 RMS= 0.71476E-02 Markov E=    -121.059966054952     t=      277.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4443 E=    -120.306914895153     steps=   76 RMS= 0.62799E-02 Markov E=    -121.059966054952     t=      277.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4444 E=    -120.626335679883     steps=   62 RMS= 0.77722E-02 Markov E=    -121.059966054952     t=      277.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4445 E=    -120.357162514284     steps=   75 RMS= 0.65879E-02 Markov E=    -121.059966054952     t=      277.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4446 E=    -119.824544882127     steps=   97 RMS= 0.74092E-02 Markov E=    -121.059966054952     t=      277.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4447 E=    -121.059445309845     steps=   52 RMS= 0.61831E-02 Markov E=    -121.059966054952     t=      277.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4448 E=    -121.058969274723     steps=   88 RMS= 0.79972E-02 Markov E=    -121.059445309845     t=      277.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4449 E=    -119.158884232939     steps=   73 RMS= 0.67594E-02 Markov E=    -121.058969274723     t=      277.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4450 E=    -120.275705894263     steps=   79 RMS= 0.74693E-02 Markov E=    -121.058969274723     t=      277.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4451 E=    -117.843431829956     steps=   78 RMS= 0.79069E-02 Markov E=    -121.058969274723     t=      277.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4452 E=    -120.369904654419     steps=   88 RMS= 0.71526E-02 Markov E=    -121.058969274723     t=      277.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4453 E=    -120.503890890809     steps=   76 RMS= 0.46908E-02 Markov E=    -121.058969274723     t=      278.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4454 E=    -119.733102140976     steps=  141 RMS= 0.59167E-02 Markov E=    -121.058969274723     t=      278.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4455 E=    -119.670100860438     steps=  110 RMS= 0.58627E-02 Markov E=    -121.058969274723     t=      278.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4456 E=    -120.239721647391     steps=  122 RMS= 0.76405E-02 Markov E=    -121.058969274723     t=      278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4457 E=    -120.431114090464     steps=   54 RMS= 0.74483E-02 Markov E=    -121.058969274723     t=      278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4458 E=    -119.890168988240     steps=  103 RMS= 0.64270E-02 Markov E=    -121.058969274723     t=      278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4459 E=    -120.588581976919     steps=   66 RMS= 0.51959E-02 Markov E=    -121.058969274723     t=      278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4460 E=    -119.323226758284     steps=   81 RMS= 0.62248E-02 Markov E=    -121.058969274723     t=      278.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4461 E=    -119.424482014992     steps=  154 RMS= 0.76686E-02 Markov E=    -121.058969274723     t=      278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4462 E=    -120.769680585728     steps=   66 RMS= 0.59770E-02 Markov E=    -121.058969274723     t=      278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4463 E=    -118.862956884669     steps=   61 RMS= 0.75015E-02 Markov E=    -121.058969274723     t=      278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4464 E=    -120.477773492647     steps=  146 RMS= 0.53636E-02 Markov E=    -121.058969274723     t=      278.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4465 E=    -119.674039777101     steps=  183 RMS= 0.65226E-02 Markov E=    -121.058969274723     t=      278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4466 E=    -120.130486668469     steps=   98 RMS= 0.54946E-02 Markov E=    -121.058969274723     t=      278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4467 E=    -120.749749595783     steps=   66 RMS= 0.61897E-02 Markov E=    -121.058969274723     t=      278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4468 E=    -120.973276676317     steps=   62 RMS= 0.68544E-02 Markov E=    -121.058969274723     t=      278.9
guidesymopt> initial guidesym value for identity orientation=    -19.69358977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38122603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96953284     iterations=    14 aa     0.349363        -1.49994        0.239903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01553566     iterations=    14 aa     0.752664         1.21129       -0.970281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80010605     iterations=    10 aa      2.71428        0.367139        -1.19647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35998239     iterations=     6 aa     -1.09286       -0.229592         1.94118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12432524     iterations=    17 aa     0.634664E-01   -0.299137        -2.00114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03850984     iterations=     7 aa     -1.72201        0.456713         1.86095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00510852     iterations=    19 aa     -2.67399        0.571748       -0.603635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16764102     iterations=    17 aa      1.39153        -1.00845       -0.895131    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38122603     iterations=    19 aa     0.455551        -1.00415         2.05537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35998239     iterations=    17 aa      2.41922        0.576417         1.10621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01553566     iterations=    16 aa    -0.180113        -1.77843       -0.181171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77395457     iterations=     8 aa      2.01429        0.990190E-01    -2.00788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16764102     iterations=    16 aa    -0.963603         1.39826        -1.46073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96953284     iterations=     9 aa    -0.879039         1.40521        0.740176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90192057     iterations=    11 aa     -1.14064         1.82109         1.11063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35998239     iterations=    18 aa     0.695201        -2.13690       -0.441649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16764102     iterations=    16 aa     -1.19344         1.07916        -1.11045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75975534     iterations=    11 aa      2.41620        0.775666        -1.57090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75284952     iterations=     6 aa      1.68420         1.77894       -0.954556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03850984     iterations=     5 aa     -1.41567        0.826802         1.46753    
guidesymopt> BEST orientation guidesym value     -20.38122603     for aa      1.949420092         1.159893143       -0.3665493846     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9732767     RMS=    0.6854355820E-02
guidesymcheck> mean and sd:         0.5091565194        0.3490426616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5880288343        1.5880288343       -3.3647048011
guidesymcheck> mean and sd:         0.5051092955        0.3957730446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.3802146435        3.6048111319       -3.4845660191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4469 E=    -119.570190585293     steps=   70 RMS= 0.69380E-02 Markov E=    -120.973276676317     t=      278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4470 E=    -119.939766160214     steps=   77 RMS= 0.68149E-02 Markov E=    -120.973276676317     t=      279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4471 E=    -120.057163163469     steps=   86 RMS= 0.62081E-02 Markov E=    -120.973276676317     t=      279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4472 E=    -120.341572083997     steps=  107 RMS= 0.75687E-02 Markov E=    -120.973276676317     t=      279.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4473 E=    -120.935080291230     steps=  103 RMS= 0.78423E-02 Markov E=    -120.973276676317     t=      279.2
guidesymopt> initial guidesym value for identity orientation=    -19.77716271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71957285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05959983     iterations=     9 aa     0.302867E-01    0.543563        -2.80399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15098109     iterations=    10 aa    -0.893213         2.75617       -0.238895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00452426     iterations=     9 aa     -1.78901        -2.39878       -0.818899E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86535668     iterations=    10 aa      1.52827        -1.05762       -0.353739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25728341     iterations=    18 aa     0.718615        -1.03742        -2.65809    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97006453     iterations=    20 aa      1.14813        0.850057         1.57887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29180643     iterations=    12 aa     -1.03850        0.237462         1.71724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93423805     iterations=     7 aa      1.69183        -1.64419        -1.27501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97970563     iterations=    10 aa     -1.28950         1.90168         1.84701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25728341     iterations=    11 aa     0.939391        -2.56831         1.27697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98206288     iterations=    25 aa     0.572144       -0.338916        -2.23444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00452426     iterations=     8 aa     0.118761        0.114571        -1.02971    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71957285     iterations=    12 aa      1.57333         1.56355       -0.669727E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24162198     iterations=     9 aa    -0.903803        -1.41937         1.64893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21865394     iterations=    10 aa      2.05103       -0.897378        0.302884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11697685     iterations=     7 aa     0.156376       -0.971877        -1.75911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89496005     iterations=    11 aa     -1.82183        0.182362       -0.702572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97006453     iterations=     7 aa     0.982147       -0.830120       -0.707645    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71957285     iterations=    10 aa    -0.530038         2.36592        0.981170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31933267     iterations=    12 aa      1.66237         2.01306        -1.41382    
guidesymopt> BEST orientation guidesym value     -20.71957285     for aa    -0.5300380834         2.365919919        0.9811701539     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9350803     RMS=    0.7842296032E-02
guidesymcheck> mean and sd:         0.4835969887        0.4201523864 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4761032399        0.4394634113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.5191658285        4.1826957347       -3.3978731715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4474 E=    -120.133992003101     steps=  134 RMS= 0.78893E-02 Markov E=    -120.935080291230     t=      279.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4475 E=    -120.938122240385     steps=   57 RMS= 0.59191E-02 Markov E=    -120.935080291230     t=      279.3
guidesymopt> initial guidesym value for identity orientation=    -19.76293783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10612786    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31145141     iterations=     8 aa     -2.23901        0.371527        0.783882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93697780     iterations=     7 aa     0.243779        -1.56412        -1.10049    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35664716     iterations=    11 aa    -0.458162        0.802577        0.238653    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35664716     iterations=     6 aa    -0.477055        0.792590        0.281494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09811544     iterations=    14 aa    -0.539791         1.66658        -1.91442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02981532     iterations=    10 aa    -0.526146E-01   -0.544890         3.10843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08153379     iterations=    11 aa     0.127601         1.38228         1.39190    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81322221     iterations=    11 aa     0.287820        -1.03263         1.82145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99372888     iterations=     7 aa    -0.948066E-01    0.146589         1.89172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25345556     iterations=     7 aa     -2.33141        0.408245       -0.703407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94996840     iterations=    11 aa     -1.12410         1.43820       -0.724800E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09204790     iterations=    14 aa     0.340773         2.39059        -1.70411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09204790     iterations=     9 aa     -1.30414        -1.90746         1.57923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04017164     iterations=     7 aa     0.204469       -0.199823       -0.228560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94996840     iterations=    13 aa     0.145446        -1.38333        -1.03013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35423903     iterations=    10 aa    -0.553947        0.760496       -0.506082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31566965     iterations=    18 aa     -1.06061        -1.93498        0.246709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10612786     iterations=     6 aa     -1.20235         2.01859       -0.580239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33771618     iterations=    11 aa    -0.400496        -1.60911       -0.620197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33771618     iterations=    15 aa     -1.03779         1.19888        0.876370    
guidesymopt> BEST orientation guidesym value     -20.81322221     for aa     0.2878201881        -1.032630376         1.821450254     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9381222     RMS=    0.5919149256E-02
guidesymcheck> mean and sd:         0.4623001358        0.4083209569 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7663083835        1.7663083835       -4.0493925359
guidesymcheck> mean and sd:         0.4601877834        0.4157560131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7499460867        3.3186598968       -3.5112811784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4476 E=    -120.026051384235     steps=   99 RMS= 0.74238E-02 Markov E=    -120.938122240385     t=      279.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4477 E=    -120.939008187658     steps=   63 RMS= 0.67563E-02 Markov E=    -120.938122240385     t=      279.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4478 E=    -120.937570771894     steps=   62 RMS= 0.78409E-02 Markov E=    -120.939008187658     t=      279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4479 E=    -120.937167917639     steps=   82 RMS= 0.67690E-02 Markov E=    -120.937570771894     t=      279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4480 E=    -120.938522516560     steps=   62 RMS= 0.71265E-02 Markov E=    -120.937167917639     t=      279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4481 E=    -120.739038152033     steps=   60 RMS= 0.47301E-02 Markov E=    -120.938522516560     t=      279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4482 E=    -119.915191536841     steps=   88 RMS= 0.78173E-02 Markov E=    -120.938522516560     t=      279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4483 E=    -120.935857900170     steps=  105 RMS= 0.77575E-02 Markov E=    -120.938522516560     t=      279.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4484 E=    -120.373067077104     steps=  136 RMS= 0.72778E-02 Markov E=    -120.935857900170     t=      279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4485 E=    -120.289140574025     steps=   94 RMS= 0.66217E-02 Markov E=    -120.935857900170     t=      279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4486 E=    -119.934641652680     steps=   66 RMS= 0.78713E-02 Markov E=    -120.935857900170     t=      279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4487 E=    -119.859099123621     steps=  183 RMS= 0.69149E-02 Markov E=    -120.935857900170     t=      280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4488 E=    -119.825942914726     steps=   65 RMS= 0.78522E-02 Markov E=    -120.935857900170     t=      280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4489 E=    -120.058271833227     steps=  110 RMS= 0.65855E-02 Markov E=    -120.935857900170     t=      280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4490 E=    -119.661080258422     steps=   94 RMS= 0.65140E-02 Markov E=    -120.935857900170     t=      280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4491 E=    -119.297893101817     steps=   99 RMS= 0.72967E-02 Markov E=    -120.935857900170     t=      280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4492 E=    -119.556609692211     steps=  104 RMS= 0.75543E-02 Markov E=    -120.935857900170     t=      280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4493 E=    -119.847741279644     steps=   85 RMS= 0.77814E-02 Markov E=    -120.935857900170     t=      280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4494 E=    -120.117010823118     steps=  106 RMS= 0.69767E-02 Markov E=    -120.935857900170     t=      280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4495 E=    -120.757655845195     steps=   54 RMS= 0.73203E-02 Markov E=    -120.935857900170     t=      280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4496 E=    -119.531820616827     steps=   82 RMS= 0.76222E-02 Markov E=    -120.935857900170     t=      280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4497 E=    -119.798836984610     steps=   91 RMS= 0.61738E-02 Markov E=    -120.935857900170     t=      280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4498 E=    -119.692218514113     steps=  124 RMS= 0.79012E-02 Markov E=    -120.935857900170     t=      280.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4499 E=    -119.033610275748     steps=  113 RMS= 0.63168E-02 Markov E=    -120.935857900170     t=      280.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4500 E=    -119.324511762155     steps=  137 RMS= 0.62633E-02 Markov E=    -120.935857900170     t=      280.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4501 E=    -120.283048863389     steps=   63 RMS= 0.68530E-02 Markov E=    -120.935857900170     t=      280.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4502 E=    -120.120865352040     steps=   63 RMS= 0.56072E-02 Markov E=    -120.935857900170     t=      280.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4503 E=    -120.936652974477     steps=   53 RMS= 0.63806E-02 Markov E=    -120.935857900170     t=      280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4504 E=    -119.757734773961     steps=   77 RMS= 0.71192E-02 Markov E=    -120.936652974477     t=      280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4505 E=    -119.469894665595     steps=  120 RMS= 0.79592E-02 Markov E=    -120.936652974477     t=      280.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4506 E=    -119.858580401458     steps=  130 RMS= 0.77522E-02 Markov E=    -120.936652974477     t=      281.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4507 E=    -120.242179134256     steps=  139 RMS= 0.66144E-02 Markov E=    -120.936652974477     t=      281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4508 E=    -120.937148639727     steps=   80 RMS= 0.76922E-02 Markov E=    -120.936652974477     t=      281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4509 E=    -120.366461806672     steps=   63 RMS= 0.73978E-02 Markov E=    -120.937148639727     t=      281.2
guidesymopt> initial guidesym value for identity orientation=    -19.94179932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03522819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03449185     iterations=     9 aa      1.25415         1.06678         1.25059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76128954     iterations=     8 aa      1.80376        -1.22292        -2.04228    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96781797     iterations=     8 aa    -0.759938        0.864912        0.847140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85702193     iterations=    10 aa     0.927830       -0.654112         1.93191    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56633743     iterations=    12 aa      1.41462         2.64361         1.48247    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56633743     iterations=    16 aa     -1.05623       -0.251826         1.74272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29643102     iterations=     9 aa     -2.19080       -0.520678       -0.680567    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64503848     iterations=    11 aa    -0.315517       -0.888056        0.675246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08696200     iterations=     7 aa     0.844255        0.243597        0.150754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87418649     iterations=     8 aa      2.06677        0.108105E-01   -0.360256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03449185     iterations=    20 aa     -1.53856        0.602475       -0.435541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56633743     iterations=    28 aa      1.46199        -1.65239       -0.144048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00847739     iterations=    15 aa    -0.149612        0.647476         2.30472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29530606     iterations=    10 aa      1.48025        -2.27816         1.58241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33602574     iterations=    13 aa     0.501251        -2.13439         1.17421    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64503848     iterations=    18 aa     0.749713       -0.997121         2.44798    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64503848     iterations=    14 aa      1.42303         1.70219        0.103415E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29530606     iterations=    11 aa     -2.17569        0.121432       -0.747226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24762432     iterations=    11 aa     -1.13681        -1.38313        -1.28004    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64503848     iterations=    10 aa      1.20717         1.86608        0.144905    
guidesymopt> BEST orientation guidesym value     -20.64503848     for aa     0.7497134683       -0.9971206311         2.447975642     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3664618     RMS=    0.7397769424E-02
guidesymcheck> mean and sd:         0.4906366095        0.3897371545 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6946873775        1.6946873775       -4.0045792847
      62        1.7952448085        1.7952448085       -3.3403232586
guidesymcheck> suggest replacing atom       62 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4510 E=     -119.5569733115 steps=  125 RMS= 0.68039E-02                               t=      281.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4511 E=     -119.6556068960 steps=  147 RMS= 0.75323E-02                               t=      281.3
guidesymcheck> mean and sd:         0.4963756828        0.4165770335 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.9553970300        3.3168375035       -3.5593249255
      40        2.0250272063        2.8728391912       -3.4665123773
guidesymcheck> suggest replacing atom       40 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4512 E=     -120.3593416068 steps=   51 RMS= 0.59177E-02                               t=      281.4
guidesymcheck> suggest replacing atom       16 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4513 E=     -119.3591903513 steps=   62 RMS= 0.72514E-02                               t=      281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4514 E=    -119.202470185199     steps=  148 RMS= 0.58488E-02 Markov E=    -120.366461806672     t=      281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4515 E=    -120.359204082323     steps=   70 RMS= 0.61514E-02 Markov E=    -120.366461806672     t=      281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4516 E=    -120.212834908034     steps=   72 RMS= 0.61962E-02 Markov E=    -120.366461806672     t=      281.6
guidesymopt> initial guidesym value for identity orientation=    -20.01566157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27706800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22839463     iterations=    10 aa     0.264392       -0.225984E-01     1.66049    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50103625     iterations=     5 aa      1.61292       -0.851942         1.34695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19594195     iterations=    14 aa    -0.251073       -0.221055         2.77510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06296093     iterations=    12 aa      1.28461        -1.03361        0.654900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39578300     iterations=    11 aa     0.852082        0.438716       -0.745796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92418204     iterations=     9 aa      1.39833        0.893513       -0.471486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39578300     iterations=     8 aa    -0.119910        -2.29731        0.692721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33149789     iterations=    12 aa     -1.57314         1.03281        0.221989    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56171034     iterations=    18 aa    -0.279842        -2.29733       -0.671287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50791878     iterations=    10 aa     0.853212        -2.09456         1.32288    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82846847     iterations=    11 aa    -0.812924       -0.479823       -0.618674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73275251     iterations=    18 aa     0.151142         1.11008        -1.86942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33149789     iterations=     8 aa     0.526727         2.09511        -1.39348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56171034     iterations=     6 aa      1.79975        -1.37205        0.447097    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82846847     iterations=    11 aa     0.245574        -1.03899         1.71835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73275251     iterations=     8 aa    -0.990271       -0.841801         2.49582    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08624192     iterations=     6 aa    -0.634933         2.83089        0.554246    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82846847     iterations=    11 aa    -0.991102       -0.160921        -1.30282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33501716     iterations=    13 aa     0.960199        -1.21432        -2.67903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27706800     iterations=    18 aa     -1.88191        0.850213        0.402506    
guidesymopt> BEST orientation guidesym value     -20.82846847     for aa     0.2455737605        -1.038994535         1.718349851     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2128349     RMS=    0.6196181156E-02
guidesymcheck> mean and sd:         0.4691659116        0.3712556539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6333023279        1.6333023279       -3.3145211674
guidesymcheck> mean and sd:         0.4672088719        0.3830455923 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.8082025841        2.6354338880       -3.6575947802
      16        1.8834246680        3.2344123035       -3.4293207206
guidesymcheck> suggest replacing atom       16 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4517 E=     -119.5960075535 steps=   68 RMS= 0.77572E-02                               t=      281.7
guidesymcheck> suggest replacing atom       40 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4518 E=     -120.2132017191 steps=   37 RMS= 0.79432E-02                               t=      281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4519 E=    -119.903534160892     steps=  151 RMS= 0.70484E-02 Markov E=    -120.212834908034     t=      281.8
guidesymopt> initial guidesym value for identity orientation=    -20.00942997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88261077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05360386     iterations=    11 aa     -2.35159        -2.00797       -0.723662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56488588     iterations=    14 aa      1.59578       -0.828789         1.37121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34538826     iterations=     8 aa     0.305182        -2.34825        0.574548    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88261077     iterations=    16 aa      1.02246       -0.943193         2.73771    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88261077     iterations=    31 aa      1.43040       -0.767165         3.12465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56488588     iterations=    14 aa      1.02172        -1.30505        0.743098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51504790     iterations=    21 aa    -0.487530E-01     2.41221       -0.956247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54572175     iterations=    24 aa      2.25049        0.582947E-01    0.813587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20841495     iterations=     8 aa      1.85032        -1.92523        0.749798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05360386     iterations=    13 aa    -0.525159       -0.427262         2.87076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05360386     iterations=     8 aa     0.317117        0.536665        -2.56995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60782832     iterations=    11 aa    -0.125065         1.15715         1.40112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60782832     iterations=     9 aa      1.19788        0.996849E-02    -1.59102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60782832     iterations=    24 aa     -2.28305         1.09768        -1.44389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11491930     iterations=    10 aa      1.69163       -0.873051E-01    0.549325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56260990     iterations=    15 aa     0.892558       -0.114191        0.652183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11491930     iterations=    13 aa    -0.239195         1.69421        -1.59604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02687872     iterations=     7 aa      1.30971       -0.289925         2.15314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54572175     iterations=    20 aa    -0.964383        0.352367        0.616144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51504790     iterations=    17 aa     -2.15878        0.617385        0.384730    
guidesymopt> BEST orientation guidesym value     -20.88261077     for aa      1.430400556       -0.7671651108         3.124649115     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9035342     RMS=    0.7048443276E-02
guidesymcheck> mean and sd:         0.4721164467        0.4293062657 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4935143942        0.4596236815 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.0191196718        3.6133790727       -2.5644898125
       6        2.0506696170        3.1212911348       -3.4072295778
guidesymcheck> suggest replacing atom        6 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4520 E=     -118.6372029994 steps=   85 RMS= 0.76185E-02                               t=      281.9
guidesymcheck> suggest replacing atom       27 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4521 E=     -119.5470869534 steps=   77 RMS= 0.74320E-02                               t=      281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4522 E=    -120.051807402672     steps=  109 RMS= 0.74578E-02 Markov E=    -119.903534160892     t=      282.0
guidesymopt> initial guidesym value for identity orientation=    -20.26792805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61554709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29741264     iterations=    10 aa     -1.37896        -2.63612         1.05870    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80889872     iterations=    27 aa    -0.281832         1.19636         1.75356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68288951     iterations=    11 aa     -2.93377        -1.47326        -1.40202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50622541     iterations=    23 aa      1.47727        -1.04940        -1.08500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50622541     iterations=     9 aa     -1.16509         1.14294        -1.43035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53859196     iterations=    22 aa      2.49490         1.49380        0.882111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33484659     iterations=     8 aa     0.498332       -0.405987        -2.05597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57624254     iterations=    13 aa     -1.86154        -1.01169         1.15286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29185463     iterations=    16 aa    -0.707623        -1.21060        -1.13843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59995055     iterations=     8 aa      1.01026         1.39264         2.47590    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80889872     iterations=     8 aa     -2.28023        0.278824        -1.08276    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94582054     iterations=    12 aa     -1.07811        0.509872        -2.35458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21213906     iterations=    11 aa     -1.41238         1.93906        -1.44762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33595934     iterations=    13 aa     0.115171        0.141945       -0.216838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50622541     iterations=     7 aa     -1.37641        0.648150       -0.907089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68288951     iterations=     9 aa    -0.814873        0.407058        0.254034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61554709     iterations=    12 aa     0.200171        -1.13752        -1.13738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38298947     iterations=    13 aa      1.62349       -0.343693        -1.81621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45123339     iterations=    11 aa     0.114479       -0.572831         2.15610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49707012     iterations=    13 aa     -1.81496       -0.652985        -1.31235    
guidesymopt> BEST orientation guidesym value     -20.94582054     for aa     -1.078113566        0.5098716363        -2.354579335     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0518074     RMS=    0.7457811154E-02
guidesymcheck> mean and sd:         0.4829774756        0.3362010090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5501935172        1.5501935172       -2.8040600152
guidesymcheck> mean and sd:         0.4773619012        0.3511429285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1258081153        3.6760016325       -2.8040600152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4523 E=    -119.137926203229     steps=  117 RMS= 0.62902E-02 Markov E=    -120.051807402672     t=      282.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4524 E=    -119.701101523533     steps=  129 RMS= 0.71245E-02 Markov E=    -120.051807402672     t=      282.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4525 E=    -120.156969790747     steps=   88 RMS= 0.72333E-02 Markov E=    -120.051807402672     t=      282.2
guidesymopt> initial guidesym value for identity orientation=    -20.28389642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67445725    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50466078     iterations=    12 aa     0.489102         2.15393        0.856673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39357853     iterations=    15 aa     0.534775         1.41850       -0.783645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19402042     iterations=    14 aa      1.13210       -0.536603         1.69886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59406462     iterations=    13 aa      1.21160        0.877220         2.01971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38919695     iterations=    10 aa     -1.68217        0.979834        0.517057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59406462     iterations=     7 aa     0.971641       -0.711542       -0.126459    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73968886     iterations=    14 aa     -1.00994       -0.251046         1.55650    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36939241     iterations=    15 aa     0.427544        0.328997        0.509396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60056625     iterations=     9 aa    -0.160114        0.825180        -1.17143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67445725     iterations=    22 aa    -0.721660         2.01193       -0.566821    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92413668     iterations=     8 aa      2.08921        -1.84351        -1.68003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56845424     iterations=    19 aa      2.41129        -2.21701       -0.261391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35052456     iterations=    10 aa      1.64972        0.925460        -1.19125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91018446     iterations=    11 aa    -0.308701       -0.874725        0.712303    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92413668     iterations=    15 aa      1.65708         1.24639       -0.384892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28107976     iterations=    14 aa     -2.29730        -1.87884         1.14013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67445725     iterations=    12 aa     -1.96067        0.798391        0.443424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19402042     iterations=    13 aa      1.29110       -0.338433         2.01447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56845424     iterations=    14 aa     -3.11200        0.139679        0.335718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59406462     iterations=    17 aa    -0.468051         2.03165        -1.01127    
guidesymopt> BEST orientation guidesym value     -20.92413668     for aa      2.089208100        -1.843513617        -1.680025727     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1569698     RMS=    0.7233310344E-02
guidesymcheck> mean and sd:         0.4829265360        0.3735581507 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0508165257        2.0508165257       -3.4469864061
guidesymcheck> mean and sd:         0.4755787516        0.3459296447 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4526 E=    -119.911990062482     steps=  128 RMS= 0.70977E-02 Markov E=    -120.156969790747     t=      282.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4527 E=    -119.425098795863     steps=  133 RMS= 0.55436E-02 Markov E=    -120.156969790747     t=      282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4528 E=    -120.090009263183     steps=   59 RMS= 0.76474E-02 Markov E=    -120.156969790747     t=      282.4
guidesymopt> initial guidesym value for identity orientation=    -20.13963190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56488171    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09918193     iterations=    10 aa     -1.19502        0.664160        0.518969    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56488171     iterations=     7 aa      1.18117        0.922913         2.47575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51028444     iterations=    10 aa     0.600123        -2.21308       -0.791558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27408780     iterations=     6 aa     -1.57021        -1.53146        0.188899    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81169102     iterations=     9 aa      1.19927        -2.11938         1.41205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45759339     iterations=     8 aa    -0.255587        -1.45188        -2.03705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07024582     iterations=    13 aa      1.64016         1.27879        -1.32277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51028444     iterations=    10 aa      2.22018       -0.210441        0.555343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60322555     iterations=    11 aa     0.776038         2.40583        -1.14898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40398332     iterations=    12 aa      3.14888       -0.379638       -0.330875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51028444     iterations=    15 aa    -0.325821        0.983782        -1.21376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56488171     iterations=     8 aa      1.88270         1.93780        -1.61876    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73893468     iterations=    14 aa    -0.996643       -0.845230E-01    -1.45956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20867343     iterations=    13 aa     -1.54025        -2.54013        0.435782E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60322555     iterations=    13 aa     0.193378       -0.966782        -1.18633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73893468     iterations=    11 aa     -2.55871         1.49708         1.42160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73893468     iterations=    19 aa      2.45143       -0.581968        -1.09586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27408780     iterations=     9 aa     0.483666        0.858854        0.833066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22503043     iterations=     8 aa    -0.270393        0.886756E-01    0.135697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74826762     iterations=     8 aa     0.857598        -1.08350         2.24841    
guidesymopt> BEST orientation guidesym value     -20.81169102     for aa      1.199271299        -2.119380079         1.412045565     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0900093     RMS=    0.7647442854E-02
guidesymcheck> mean and sd:         0.4403789167        0.3517664268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5084461097        1.5084461097       -3.0018357009
guidesymcheck> mean and sd:         0.4661084859        0.4456249775 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.8772968049        2.7646681621       -3.7591397960
      18        2.0115844609        3.3348928829       -3.5473954925
guidesymcheck> suggest replacing atom       18 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4529 E=     -118.9128698497 steps=   88 RMS= 0.78502E-02                               t=      282.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4530 E=     -119.9493063894 steps=  138 RMS= 0.61726E-02                               t=      282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4531 E=    -118.853448518777     steps=   73 RMS= 0.77484E-02 Markov E=    -120.090009263183     t=      282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4532 E=    -119.656797933136     steps=   98 RMS= 0.69394E-02 Markov E=    -120.090009263183     t=      282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4533 E=    -118.697617262251     steps=   92 RMS= 0.70412E-02 Markov E=    -120.090009263183     t=      282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4534 E=    -120.139460940972     steps=   75 RMS= 0.73331E-02 Markov E=    -120.090009263183     t=      282.8
guidesymopt> initial guidesym value for identity orientation=    -20.14449666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14812674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00163949     iterations=     9 aa     -1.05392        0.949706        0.524909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06630155     iterations=     7 aa      1.63748        0.454173        0.839960    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45414043     iterations=    15 aa      2.47732        -1.74017         1.43067    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69710068     iterations=    17 aa      1.86357         1.17247       -0.387617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32415063     iterations=    18 aa     0.102411        0.911835        -1.62738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03820898     iterations=     6 aa      1.07265        -1.31197         1.42314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05278787     iterations=    15 aa     0.818046         2.54676        0.439402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22602314     iterations=    20 aa      2.68714        0.274817        0.701255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64350771     iterations=     9 aa     -1.71947        -1.15415       -0.244849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64350771     iterations=    13 aa      1.23422       -0.251461        -1.75810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45414043     iterations=     9 aa     0.500386        0.767197        0.507357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06630155     iterations=     7 aa     -1.39450        0.588437       -0.187977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01596291     iterations=     8 aa      1.27544        -1.00493        -1.04513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44376222     iterations=     9 aa      1.92559        -1.04518        0.111999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17775964     iterations=    11 aa     -3.08746        -1.23935       -0.268431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44376222     iterations=    14 aa      2.27083        0.832788E-02    0.661881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03820898     iterations=     7 aa     -1.81758        0.968611         1.86693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32770888     iterations=     9 aa     -2.03658       -0.233037        0.694571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44376222     iterations=    16 aa    -0.560003        0.795052       -0.664957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14812674     iterations=     8 aa     -2.00308         2.39668        0.178462E-01
guidesymopt> BEST orientation guidesym value     -20.69710068     for aa      1.863570927         1.172474623       -0.3876167567     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1394609     RMS=    0.7333093842E-02
guidesymcheck> mean and sd:         0.5142778925        0.3997362959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9096657339        1.9096657339       -3.1335408702
guidesymcheck> mean and sd:         0.4482549941        0.2926325517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4535 E=    -119.991876342388     steps=   85 RMS= 0.76189E-02 Markov E=    -120.139460940972     t=      282.9
guidesymopt> initial guidesym value for identity orientation=    -20.24942105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25026665    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47588231     iterations=    14 aa     0.765382        -2.15494       -0.685688    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57843146     iterations=    14 aa     0.163992        -1.09396        -1.20269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53253933     iterations=     8 aa    -0.502717        -2.29029        0.688045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21229787     iterations=    10 aa    -0.167645         2.30219         2.13834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15382744     iterations=    16 aa      1.52899        0.943032        -1.79406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25026665     iterations=    13 aa     0.444771E-02   -0.127191E-01    -1.61931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52919017     iterations=    11 aa     -1.79341        0.790171        0.159984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53253933     iterations=    10 aa     0.953470        0.516450E-01    -1.19256    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79280239     iterations=    15 aa     -1.32268        0.721385        -2.58088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57843146     iterations=    11 aa      1.12970        0.142392E-02     1.36886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15382744     iterations=     6 aa     -1.44138        0.837686         1.43164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25026665     iterations=     8 aa     0.866503E-02   -0.876247E-02   -0.732501    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79280239     iterations=    12 aa     0.620561        -1.11339         1.95002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38566722     iterations=    10 aa      2.51577        0.489328        0.912770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53253933     iterations=    20 aa     -1.50955         2.55317        -1.40346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56570640     iterations=     8 aa      1.12214        0.214982        -1.08799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52919017     iterations=    13 aa     0.708221E-01     2.23409        -1.31730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53253933     iterations=    13 aa     0.453959        0.791019        0.658782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38743981     iterations=     9 aa    -0.246876        0.434922E-01    0.306059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15382744     iterations=    10 aa     0.925286        -1.42674        0.659773    
guidesymopt> BEST orientation guidesym value     -20.79280239     for aa     0.6205611362        -1.113391304         1.950019729     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9918763     RMS=    0.7618882775E-02
guidesymcheck> mean and sd:         0.4701500997        0.3437837562 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670931084        0.3422970021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5454743600        2.0869665102       -3.4358903990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4536 E=    -120.212320450002     steps=  168 RMS= 0.79854E-02 Markov E=    -119.991876342388     t=      283.0
guidesymopt> initial guidesym value for identity orientation=    -20.02749112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04677844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23272648     iterations=    16 aa     -2.76356         1.93333        0.113075    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04677844     iterations=    11 aa     -2.34127       -0.461551E-01    0.906985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36410925     iterations=    10 aa      1.54356        0.180522         1.98797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04677844     iterations=    13 aa     0.997381         1.20901         2.97953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59404489     iterations=    15 aa     -1.79522        -1.31324        0.167570E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83277839     iterations=     9 aa    -0.250509       -0.583433        -2.24925    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39003589     iterations=    13 aa    -0.458567        0.629819       -0.405627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59404489     iterations=    15 aa     -1.49319        -1.66166        0.228555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39003589     iterations=    13 aa     0.115980        0.895844        -1.83203    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04677844     iterations=    11 aa     0.142991        -1.01058        -1.12612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60375680     iterations=     9 aa      2.28847       -0.763336        -1.40242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59404489     iterations=     7 aa     0.879481       -0.977807        -2.64946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23272648     iterations=    14 aa      1.36763        -2.61997       -0.247493    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04677844     iterations=    15 aa     0.891147         2.31149        -1.16465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59404489     iterations=    12 aa    -0.694033        -2.20936        0.679566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59404489     iterations=    17 aa     0.611548        0.692894        0.404126    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49251474     iterations=    17 aa     -1.14523       -0.433698E-01    -1.08367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23272648     iterations=    15 aa    -0.237136       -0.139780         1.71898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23272648     iterations=     7 aa    -0.249016       -0.530772E-01     1.07762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60375680     iterations=    12 aa    -0.442247        -1.02445        0.454387    
guidesymopt> BEST orientation guidesym value     -21.04677844     for aa     0.1429910875        -1.010575423        -1.126122589     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2123205     RMS=    0.7985354789E-02
guidesymcheck> mean and sd:         0.4094474293        0.3173691713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4036442010        1.4036442010       -3.6166039581
guidesymcheck> mean and sd:         0.4301059542        0.3450335532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4537 E=    -118.995913031255     steps=   85 RMS= 0.71102E-02 Markov E=    -120.212320450002     t=      283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4538 E=    -120.352202331446     steps=  128 RMS= 0.71641E-02 Markov E=    -120.212320450002     t=      283.1
guidesymopt> initial guidesym value for identity orientation=    -20.15238781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43148487    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54273661     iterations=     7 aa     0.328200        -1.06056         1.91386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33129736     iterations=    16 aa     0.683886         3.28938        0.665991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43148487     iterations=    15 aa      1.86327        -2.33526       -0.770800E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70361711     iterations=    16 aa    -0.724866         2.15614       -0.428780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03391964     iterations=     9 aa      1.96358        0.747147        -1.59728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11754627     iterations=     8 aa      1.68296       -0.391391        0.133503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22925550     iterations=    22 aa     0.163501E-01    0.125720         1.89938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26298687     iterations=     7 aa      2.55579        -1.04652       -0.422889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44639041     iterations=    10 aa      1.61295        -1.48706        0.193589    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70361711     iterations=    12 aa     -1.78029        -2.42240         1.42378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00540585     iterations=     9 aa     0.509222        -2.04773        -1.07125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26298687     iterations=     7 aa     0.543253E-01   -0.626544         2.60700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96859237     iterations=     4 aa     0.116287        -1.83662         1.01384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22925550     iterations=    11 aa     0.100852       -0.106399        -2.60243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26298687     iterations=    14 aa    -0.471132        0.124647        -1.14118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11384473     iterations=    18 aa    -0.155141         1.41709        -1.07575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33501400     iterations=     9 aa      1.52710        -1.36779         1.54667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60165873     iterations=    10 aa     0.466341        -1.29727         2.35445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33501400     iterations=    13 aa     0.610921        -1.72674        0.887924    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33501400     iterations=     8 aa     -1.78354        0.716271         2.27503    
guidesymopt> BEST orientation guidesym value     -20.70361711     for aa    -0.7248655011         2.156139995       -0.4287796352     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3522023     RMS=    0.7164096411E-02
guidesymcheck> mean and sd:         0.4850139919        0.4419256290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.5647348758        2.5647348758       -3.8215575886
guidesymcheck> mean and sd:         0.4994135643        0.4487982926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.4387946662        3.0893390493       -3.7523783469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4539 E=    -119.803235372624     steps=   96 RMS= 0.64533E-02 Markov E=    -120.352202331446     t=      283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4540 E=    -120.175073238740     steps=   85 RMS= 0.70371E-02 Markov E=    -120.352202331446     t=      283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4541 E=    -119.061441638395     steps=  155 RMS= 0.71311E-02 Markov E=    -120.352202331446     t=      283.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4542 E=    -119.367994134122     steps=  131 RMS= 0.68844E-02 Markov E=    -120.352202331446     t=      283.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4543 E=    -120.218495644302     steps=   82 RMS= 0.55981E-02 Markov E=    -120.352202331446     t=      283.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4544 E=    -120.459828270848     steps=   64 RMS= 0.69773E-02 Markov E=    -120.352202331446     t=      283.5
guidesymopt> initial guidesym value for identity orientation=    -20.23552999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44693758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02015877     iterations=    11 aa     -1.39483        -2.00581       -0.817016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28108677     iterations=     7 aa     0.609094E-01   -0.611109         2.65571    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72676446     iterations=    17 aa     -1.02320       -0.302029E-01    -1.39528    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72676446     iterations=    10 aa     -1.87190         2.04080         1.39522    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82676961     iterations=     6 aa    -0.478804        -1.06293        -2.15469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39464393     iterations=     9 aa     0.288025E-01    0.201711         2.83139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36620513     iterations=    12 aa     0.353511        0.419966       -0.510257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41251971     iterations=    11 aa     -1.01305        -1.45717       -0.480639    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82676961     iterations=     7 aa     0.780400E-01   -0.996125        -1.25572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41251971     iterations=    13 aa     -1.49388        0.954070         2.03318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95355911     iterations=    10 aa    -0.427106        -2.82743        -1.17758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44693758     iterations=    15 aa     0.135894E-01    0.195522        -2.03542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16202290     iterations=     9 aa     -1.01141        -1.38311         1.97020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06112890     iterations=     9 aa     0.586657        0.978530        0.979721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12373986     iterations=    10 aa     0.839057         2.49350        0.203780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41251971     iterations=     7 aa     -1.75488        0.737236         2.26270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48493169     iterations=    13 aa    -0.983580        0.283746        0.980101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63609613     iterations=    15 aa    -0.584065       -0.861959        0.647066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48493169     iterations=    12 aa      2.11116       -0.687247        0.568156    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82676961     iterations=    11 aa     -2.19997        -1.57206         1.34082    
guidesymopt> BEST orientation guidesym value     -20.82676961     for aa     0.7803999902E-01   -0.9961248669        -1.255715016     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4598283     RMS=    0.6977340317E-02
guidesymcheck> mean and sd:         0.4602221397        0.3600591983 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758739944        0.3785914178 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4545 E=    -120.461505966642     steps=   61 RMS= 0.74635E-02 Markov E=    -120.459828270848     t=      283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4546 E=    -120.714066811431     steps=   72 RMS= 0.43918E-02 Markov E=    -120.461505966642     t=      283.6
guidesymopt> initial guidesym value for identity orientation=    -20.19008776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44149814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38999977     iterations=    11 aa     0.761438        -2.06736       -0.416814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38999977     iterations=    12 aa      2.05733         1.90086         1.47403    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44149814     iterations=    13 aa     -2.23060         2.09106       -0.146158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98463637     iterations=     7 aa      1.36374        -1.17173       -0.606567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19275568     iterations=    14 aa     -2.44201       -0.546033        -1.88523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14956640     iterations=     7 aa     -1.02931         2.06341         1.01170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13886798     iterations=    13 aa      1.99689        0.319638         1.36122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38999977     iterations=     9 aa     -1.12724        -2.24033        -1.22401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22051997     iterations=    10 aa     0.271578E-01    0.528336        0.721680    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53915353     iterations=    13 aa     -1.06985        0.598674        -1.98136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98463637     iterations=     9 aa    -0.879780        -1.59182         2.14502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97335729     iterations=     8 aa     0.887912        0.633348        -2.18448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13886798     iterations=     8 aa     -1.48300        0.669363E-01     1.30283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44149814     iterations=     7 aa     0.115417        0.532144E-01    0.630775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44149814     iterations=    13 aa     -2.91073       -0.797084        0.284238E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13886798     iterations=    15 aa     -1.18200        0.699779        0.497092    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74483404     iterations=    30 aa     -1.23866        -1.75252        0.247485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32924654     iterations=     7 aa     -1.98939       -0.294143         1.03045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38999977     iterations=    11 aa      2.16365       -0.610480        0.643864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19275568     iterations=    11 aa     0.511417         1.26185        -1.01726    
guidesymopt> BEST orientation guidesym value     -20.74483404     for aa     -1.238661696        -1.752516158        0.2474846208     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7140668     RMS=    0.4391783345E-02
guidesymcheck> mean and sd:         0.4822910576        0.3790539695 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4960135211        0.3818388283 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4547 E=    -119.274872188010     steps=   77 RMS= 0.60960E-02 Markov E=    -120.714066811431     t=      283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4548 E=    -120.094406340200     steps=   68 RMS= 0.63313E-02 Markov E=    -120.714066811431     t=      283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4549 E=    -120.695163139605     steps=   64 RMS= 0.51841E-02 Markov E=    -120.714066811431     t=      283.8
guidesymopt> initial guidesym value for identity orientation=    -20.25234418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49409696    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60677469     iterations=     9 aa      2.00915        -1.51210        -1.33617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98291972     iterations=     9 aa    -0.320294        -2.29165        -1.86303    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60677469     iterations=    14 aa    -0.428327         2.39269         1.22380    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61667224     iterations=    11 aa     0.197147        -1.03920         1.72928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60677469     iterations=     7 aa      2.04859        -1.41142        -1.30328    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61667224     iterations=    13 aa    -0.507218       -0.769616        0.315245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93232438     iterations=     9 aa    -0.226614        -1.23737         2.88298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13093839     iterations=    12 aa      1.51791         2.56143       -0.675175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38556472     iterations=     9 aa    -0.625621        0.741246       -0.138693    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61667224     iterations=    13 aa     0.466535        -1.04862         2.14045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11400519     iterations=    15 aa      2.22305        0.160881       -0.209549    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61667224     iterations=    13 aa    -0.316168       -0.887623        0.760891    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85737140     iterations=     8 aa     0.912945       -0.308510        0.899510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98291972     iterations=    12 aa     -1.36240        0.146910        0.280603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38556472     iterations=    10 aa     -1.05977       -0.964292         2.71986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17686251     iterations=     9 aa     0.956017         2.62092        0.501492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81644684     iterations=    13 aa      1.09261       -0.597261E-01    -1.46509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17686251     iterations=     8 aa    -0.655269         2.91813        0.706424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38556472     iterations=    10 aa     -1.02864        0.139161         1.20894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14055342     iterations=     8 aa      1.83313       -0.519688        0.678534    
guidesymopt> BEST orientation guidesym value     -20.85737140     for aa     0.9129449187       -0.3085101073        0.8995104332     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6951631     RMS=    0.5184110181E-02
guidesymcheck> mean and sd:         0.4274184711        0.3068451575 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4543354232        0.3569371186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7341121480        2.3317291509       -3.7013874033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4550 E=    -120.944193084411     steps=  110 RMS= 0.52737E-02 Markov E=    -120.695163139605     t=      283.9
guidesymopt> initial guidesym value for identity orientation=    -20.41159222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54156518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14358383     iterations=     5 aa    -0.205549         1.76777        -1.93177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05852359     iterations=     9 aa    -0.960559         1.29987       -0.286303    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87319951     iterations=    14 aa      2.74651        -1.39334         1.53754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02265831     iterations=     8 aa     0.643816         2.33905        -1.10164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88199429     iterations=     9 aa      2.16102        -1.36437        -1.35808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54156518     iterations=     9 aa      3.15239        0.622020        0.358620E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87319951     iterations=    11 aa     0.684508        -2.34910         1.13754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88199429     iterations=    20 aa      1.92376        0.969759       -0.329151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04821283     iterations=     5 aa      1.65337       -0.739436         2.11716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29901240     iterations=    10 aa     -1.25482         1.22687         2.25832    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02265831     iterations=    13 aa     -1.84705         1.16646        0.270248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28294027     iterations=    17 aa      1.09753        -1.55733         1.15676    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02265831     iterations=    11 aa     0.725907       -0.644286        0.136966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41772186     iterations=    13 aa     -3.19611       -0.791592        -1.48820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87319951     iterations=    11 aa    -0.117520         1.09856         1.64552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87319951     iterations=     8 aa     0.386194        0.916540        0.730500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16464910     iterations=    11 aa    -0.226918E-01    -1.91438        -1.03107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23761189     iterations=     7 aa     0.520964E-01    -1.26992       -0.567570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37051841     iterations=     9 aa    -0.822939        -1.31921         1.52289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41772186     iterations=     8 aa      2.33278        0.493723E-01    0.893501    
guidesymopt> BEST orientation guidesym value     -21.02265831     for aa     0.6438155343         2.339047763        -1.101638797     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9441931     RMS=    0.5273684654E-02
guidesymcheck> mean and sd:         0.4325060932        0.3834679209 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.9202003206        1.9202003206       -3.5871024509
       8        2.0846759333        2.0846759333       -3.8065609198
guidesymcheck> suggest replacing atom        8 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4551 E=     -119.8300645272 steps=   85 RMS= 0.60997E-02                               t=      284.0
guidesymcheck> suggest replacing atom       13 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4552 E=     -120.8392386947 steps=   98 RMS= 0.64379E-02                               t=      284.0
guidesymcheck> mean and sd:         0.3914030300        0.2611559426 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4553 E=    -120.838941866162     steps=   52 RMS= 0.71935E-02 Markov E=    -120.944193084411     t=      284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4554 E=    -120.859147865349     steps=   75 RMS= 0.69457E-02 Markov E=    -120.944193084411     t=      284.1
guidesymopt> initial guidesym value for identity orientation=    -20.54661556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88632918    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06778234     iterations=     7 aa      1.30190       -0.849275       -0.153813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07341161     iterations=    14 aa     -1.33604       -0.544716         1.22220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19542776     iterations=    12 aa      1.46804         1.18807        -1.27769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44146411     iterations=    13 aa    -0.757113        0.318641        0.954027    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88632918     iterations=    14 aa     -1.93936         1.96179         1.50274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33213567     iterations=     9 aa      2.60640        0.468097       -0.164252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58062905     iterations=    14 aa     -2.92236        -1.08140       -0.387055E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16313715     iterations=    11 aa     0.387218E-01    -1.05215        -1.46012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05077705     iterations=     9 aa    -0.598977E-01     1.78289         1.20526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23986223     iterations=     8 aa     0.587370        -1.59356        -1.76212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23986223     iterations=    12 aa      1.08883         1.19689         1.52288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18634002     iterations=     9 aa      1.37589         1.69393        -1.32638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88632918     iterations=    14 aa      1.62364         1.40175       -0.790851E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88632918     iterations=    22 aa    -0.624097       -0.780990        0.213646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29529292     iterations=    11 aa      1.61771        0.543131        -1.95212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30052487     iterations=     7 aa    -0.369523E-01     1.34890        -1.02649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91033371     iterations=     9 aa     -2.04491       -0.900268       -0.467284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88632918     iterations=    13 aa      2.20823        0.341525       -0.713658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25275049     iterations=     8 aa    -0.102988        0.410998         1.03411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91033371     iterations=     8 aa    -0.854397         1.02046         2.57219    
guidesymopt> BEST orientation guidesym value     -21.16313715     for aa     0.3872182769E-01    -1.052147032        -1.460119400     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8591479     RMS=    0.6945680125E-02
guidesymcheck> mean and sd:         0.4065537552        0.3149453256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.3942730283        1.3942730283       -3.3898099375
guidesymcheck> mean and sd:         0.4210164741        0.4045851670 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        2.0243930400        2.1443370387       -3.7842607258
      13        2.1841979549        2.7936675954       -3.4659532155
guidesymcheck> suggest replacing atom       13 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4555 E=     -120.5916550208 steps=   55 RMS= 0.46627E-02                               t=      284.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4556 E=     -119.8020292622 steps=  107 RMS= 0.70865E-02                               t=      284.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4557 E=    -119.781197114103     steps=   50 RMS= 0.66851E-02 Markov E=    -120.859147865349     t=      284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4558 E=    -119.226340673753     steps=  182 RMS= 0.74736E-02 Markov E=    -120.859147865349     t=      284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4559 E=    -120.466833089699     steps=   75 RMS= 0.75760E-02 Markov E=    -120.859147865349     t=      284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4560 E=    -120.846817650033     steps=   96 RMS= 0.45098E-02 Markov E=    -120.859147865349     t=      284.5
guidesymopt> initial guidesym value for identity orientation=    -20.40485767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43836949    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90821380     iterations=    25 aa     0.315489        0.912562        0.761743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13733608     iterations=     6 aa     -1.80675       -0.677800         1.61820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35129401     iterations=    17 aa     -1.28121        -1.70795         2.64874    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25705261     iterations=    11 aa    -0.640697        -1.12607        -2.43166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78261832     iterations=    10 aa      1.15347        -1.05290         2.90431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02474635     iterations=    19 aa     -1.50971         1.70373         2.01728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78261832     iterations=    21 aa      1.21928         1.79540        0.267036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02474635     iterations=    11 aa      1.38020        0.985231       -0.270465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25705261     iterations=    15 aa      1.05562        0.754594         2.43723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23957551     iterations=     7 aa     -1.42502         2.01761        -1.55030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78261832     iterations=    23 aa     0.411794         2.21578        0.725365    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25705261     iterations=    12 aa     -1.69022         1.38130        0.570178E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25705261     iterations=    12 aa     0.489235E-01    -1.05786        -1.44500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56921981     iterations=    20 aa     -1.76527        -2.06507        -1.49842    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25705261     iterations=    13 aa     -2.24870        0.286562        0.674200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00319775     iterations=     8 aa     -2.56571       -0.237682E-01    -1.56020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90821380     iterations=    15 aa      1.10250       -0.584781        -2.37556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56921981     iterations=     7 aa     0.709822        -2.07029       -0.571581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47580042     iterations=    11 aa      2.09084         2.13206        0.829624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14859945     iterations=     8 aa     0.615216        0.286820        0.190797    
guidesymopt> BEST orientation guidesym value     -21.25705261     for aa    -0.6406968269        -1.126067145        -2.431659366     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8468177     RMS=    0.4509836850E-02
guidesymcheck> mean and sd:         0.4032478016        0.3344514415 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4017548446        0.3817427986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0978688120        2.8163784407       -3.4637161067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4561 E=    -120.073763957496     steps=   61 RMS= 0.77334E-02 Markov E=    -120.846817650033     t=      284.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4562 E=    -120.066863882475     steps=  120 RMS= 0.70117E-02 Markov E=    -120.846817650033     t=      284.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4563 E=    -119.935307260732     steps=  120 RMS= 0.79726E-02 Markov E=    -120.846817650033     t=      284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4564 E=    -120.569701918400     steps=  101 RMS= 0.77671E-02 Markov E=    -120.846817650033     t=      284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4565 E=    -118.824320355637     steps=  127 RMS= 0.69757E-02 Markov E=    -120.846817650033     t=      284.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4566 E=    -120.846563815474     steps=   71 RMS= 0.60549E-02 Markov E=    -120.846817650033     t=      284.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4567 E=    -120.845740672538     steps=  107 RMS= 0.54586E-02 Markov E=    -120.846563815474     t=      284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4568 E=    -120.967244943728     steps=   62 RMS= 0.78622E-02 Markov E=    -120.845740672538     t=      284.9
guidesymopt> initial guidesym value for identity orientation=    -20.40479313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44565504    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05165778     iterations=     7 aa      1.19754       -0.949619        0.110383    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44565504     iterations=    12 aa     0.517441E-01   -0.140183E-02   -0.434377    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81886436     iterations=    12 aa      1.58668        -2.15197         1.32537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45207215     iterations=     7 aa     0.125984         1.14140        -1.65750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27191933     iterations=    18 aa     0.406756         1.38832       -0.386890    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24827821     iterations=    17 aa      1.09245        0.337493         1.85610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06244104     iterations=     6 aa    -0.396856         1.05613        -2.03987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94107294     iterations=    17 aa     -1.03527        -1.30372         1.79757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95799703     iterations=     9 aa    -0.117269         1.74626        0.642736    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27191933     iterations=    10 aa     -1.04495        -1.44391       -0.848833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07301409     iterations=    11 aa     0.802125       -0.984735        0.558836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72588481     iterations=    20 aa      1.02397         1.97185        0.532595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06922571     iterations=     9 aa    -0.452814        -2.74597        0.165868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07301409     iterations=     9 aa      1.72482        0.685594         2.57077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73242026     iterations=    12 aa    -0.466987       -0.891518        0.646211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72588481     iterations=    13 aa     -1.02031       -0.495760E-01    -1.04765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16671651     iterations=    11 aa     -1.64594       -0.475230        0.451994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45207215     iterations=     8 aa      2.16926         1.37310         1.37007    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24827821     iterations=    17 aa     0.850419       -0.475121        0.390237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27191933     iterations=    15 aa      2.38661       -0.681599E-01     2.08374    
guidesymopt> BEST orientation guidesym value     -21.24827821     for aa     0.8504185649       -0.4751211543        0.3902369966     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9672449     RMS=    0.7862189850E-02
guidesymcheck> mean and sd:         0.4052329597        0.3351316613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4109906857        1.4109906857       -3.6648640887
guidesymcheck> mean and sd:         0.4029261122        0.3704971103 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.5198939771        1.5734150867       -3.8031097126
      13        1.9797599369        2.6068666586       -3.7350599925
guidesymcheck> suggest replacing atom       13 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4569 E=     -120.0320370825 steps=   75 RMS= 0.68081E-02                               t=      285.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4570 E=     -119.7999929587 steps=   76 RMS= 0.46110E-02                               t=      285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4571 E=    -120.060621273139     steps=   81 RMS= 0.58645E-02 Markov E=    -120.967244943728     t=      285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4572 E=    -120.472670949798     steps=   84 RMS= 0.64953E-02 Markov E=    -120.967244943728     t=      285.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4573 E=    -119.570272879841     steps=  114 RMS= 0.79349E-02 Markov E=    -120.967244943728     t=      285.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4574 E=    -120.401943170324     steps=   93 RMS= 0.54348E-02 Markov E=    -120.967244943728     t=      285.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4575 E=    -119.893494781623     steps=  101 RMS= 0.55305E-02 Markov E=    -120.967244943728     t=      285.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4576 E=    -120.569403193710     steps=   72 RMS= 0.43902E-02 Markov E=    -120.967244943728     t=      285.4
guidesymopt> initial guidesym value for identity orientation=    -20.37514438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45149248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12842750     iterations=     8 aa      1.50435        -1.31532         1.09910    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32262740     iterations=     9 aa     0.951048       -0.268396        0.821523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84157122     iterations=    17 aa     -1.27188        -1.78325        0.121690    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32262740     iterations=    11 aa     0.954602         1.09109         2.79225    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31951762     iterations=     8 aa      2.18777        0.352158       -0.784317E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74973769     iterations=    12 aa     -1.15146         2.27961         1.31188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37953421     iterations=     9 aa      2.13799        -1.87338       -0.693023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11313699     iterations=    13 aa     -2.30831       -0.228427       -0.849649E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21965365     iterations=    11 aa     0.532474         1.51699       -0.703850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18847967     iterations=     7 aa      1.44888        0.197583        0.138722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84157122     iterations=    16 aa     -1.04634        -1.93504        0.260888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74973769     iterations=    16 aa    -0.659530       -0.731579        0.146898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22483195     iterations=    10 aa     0.231530        -1.53720        0.184046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22483195     iterations=    15 aa      2.09510       -0.152039         2.12931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10698343     iterations=     9 aa     0.606862E-01    -1.03908        0.198998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84157122     iterations=     9 aa     0.303562        0.931405        0.759589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18751018     iterations=    11 aa     0.946565         1.12979        -1.62062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17627728     iterations=    14 aa     0.137960        -1.25627       -0.479124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06940790     iterations=     8 aa    -0.841143         1.29304        0.127564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74973769     iterations=    11 aa      2.31150       -0.742827        -1.14026    
guidesymopt> BEST orientation guidesym value     -21.32262740     for aa     0.9510484215       -0.2683964677        0.8215231729     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5694032     RMS=    0.4390231154E-02
guidesymcheck> mean and sd:         0.3984713134        0.3451608632 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3951469411        0.3896068326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1190976175        2.6908355538       -3.4921119945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4577 E=    -120.635978457515     steps=   48 RMS= 0.71615E-02 Markov E=    -120.569403193710     t=      285.5
guidesymopt> initial guidesym value for identity orientation=    -20.39263664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49122002    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11815417     iterations=    17 aa      1.07862         1.18231         1.27573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11815417     iterations=     8 aa     -1.36077        -1.14941        0.987867    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67165262     iterations=    17 aa     -1.94847        -1.04888       -0.371735    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32504988     iterations=    16 aa     -2.22408        0.305846        0.644451    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32504988     iterations=    11 aa    -0.988342E-01    -1.11758        -1.72485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09423631     iterations=     7 aa     0.872336         1.97689       -0.473098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49122002     iterations=     7 aa     0.433523E-01   -0.758303E-01    -2.41116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07827559     iterations=    10 aa    -0.474343         1.27791       -0.672626    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32504988     iterations=     8 aa     0.695018       -0.680464       -0.117225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49122002     iterations=     9 aa     0.553366E-01   -0.563951E-01    -1.89833    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32504988     iterations=    11 aa     -1.40985        -2.61474         1.53269    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32504988     iterations=    12 aa     -1.58478         1.48223       -0.468382E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44846655     iterations=    12 aa      1.08143         1.63591         1.26220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67165262     iterations=    16 aa      1.11846       -0.355625        -2.05797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20028578     iterations=    10 aa     -1.39051       -0.147427        0.506779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06846779     iterations=     6 aa     -1.96545         1.90748       -0.918461E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67165262     iterations=    18 aa    -0.259264        -2.26439        0.695145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49122002     iterations=     9 aa      1.99470        -2.46906        0.929692E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49122002     iterations=    12 aa     0.665722E-01    0.121452E-01    0.514702E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67165262     iterations=     9 aa    -0.929438E-01     1.06082         1.52573    
guidesymopt> BEST orientation guidesym value     -21.32504988     for aa     -2.224080178        0.3058456041        0.6444513342     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6359785     RMS=    0.7161493312E-02
guidesymcheck> mean and sd:         0.3991532621        0.3901722853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9695095796        1.9695095796       -3.7444568855
guidesymcheck> mean and sd:         0.3980982340        0.3532595168 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4578 E=    -118.855858291776     steps=   85 RMS= 0.78901E-02 Markov E=    -120.635978457515     t=      285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4579 E=    -120.383673241705     steps=   76 RMS= 0.58916E-02 Markov E=    -120.635978457515     t=      285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4580 E=    -120.211407110512     steps=  124 RMS= 0.58807E-02 Markov E=    -120.635978457515     t=      285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4581 E=    -120.936862581651     steps=   83 RMS= 0.62497E-02 Markov E=    -120.635978457515     t=      285.7
guidesymopt> initial guidesym value for identity orientation=    -20.54481315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56376663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56376663     iterations=    16 aa     -2.97900        -1.05858       -0.353835E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15907558     iterations=     7 aa     -2.28728        0.186832E-02    0.776497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19217583     iterations=    16 aa    -0.400331         1.21481       -0.752037    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75388376     iterations=    17 aa      2.21646        -1.30558        -1.36139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75388376     iterations=    12 aa      1.85547         1.10269       -0.301414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33591981     iterations=     8 aa     -1.37494        0.253796       -0.476024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73456832     iterations=     8 aa      1.08729         1.88334        0.477687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56376663     iterations=     9 aa    -0.307140E-01    0.316663E-02    0.789948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70189639     iterations=    14 aa      1.06686       -0.165101        -1.80360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16058080     iterations=     6 aa    -0.209177        0.387622         1.30600    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15907558     iterations=    15 aa     -1.73450        -2.21501         1.47742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70189639     iterations=    12 aa     -1.96963         2.09065        -1.42645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70189639     iterations=    11 aa    -0.457554         1.05173         2.10433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38702093     iterations=     9 aa    -0.522180       -0.913588         1.61060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57107715     iterations=    14 aa     -1.44464         2.37477         1.19549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26296267     iterations=     9 aa    -0.291753       -0.356720        -1.54681    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15907558     iterations=    11 aa     -2.31573       -0.321887        0.915961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75388376     iterations=    10 aa    -0.298787       -0.991410        0.881732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90325309     iterations=     9 aa      1.55682       -0.777517         2.18611    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15907558     iterations=    10 aa     0.432297       -0.895747       -0.768329    
guidesymopt> BEST orientation guidesym value     -21.15907558     for aa     -2.287277682        0.1868323587E-02    0.7764965223     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9368626     RMS=    0.6249656848E-02
guidesymcheck> mean and sd:         0.4113145612        0.3552732213 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.4805179584        1.4805179584       -3.8150523029
      13        1.7339872021        1.7339872021       -3.7392818692
guidesymcheck> suggest replacing atom       13 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4582 E=     -120.6934278449 steps=   68 RMS= 0.74731E-02                               t=      285.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4583 E=     -120.6315202466 steps=  144 RMS= 0.61430E-02                               t=      285.8
guidesymcheck> mean and sd:         0.4217964682        0.3655450512 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.6005304135        1.6368326422       -3.3241038012
       6        1.6706145531        2.8730984633       -3.9590745523
guidesymcheck> suggest replacing atom        6 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4584 E=     -119.8453235989 steps=   65 RMS= 0.79215E-02                               t=      285.9
guidesymcheck> suggest replacing atom       29 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4585 E=     -121.0936045429 steps=   52 RMS= 0.63313E-02                               t=      285.9
guidesymcheck> new minimum improves the energy from     -120.9368626     to     -121.0936045    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4586 E=    -121.096166922434     steps=   99 RMS= 0.59416E-02 Markov E=    -121.093604542874     t=      286.0
guidesymopt> initial guidesym value for identity orientation=    -20.49990991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50110956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16812974     iterations=     9 aa      2.05557        -1.00596       -0.361371    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69704170     iterations=    15 aa     0.471745        0.796205        0.362143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07495575     iterations=     7 aa      1.72511       -0.552600         2.01034    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80354230     iterations=    20 aa    -0.925568       -0.437998       -0.356661    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03959047     iterations=    12 aa     -1.26564        -2.82445         1.52665    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03959047     iterations=    12 aa     -2.33103       -0.156680        0.899565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69704170     iterations=     9 aa     -2.33896         1.20452        -1.26143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17484324     iterations=    12 aa     -1.36399       -0.349600        -2.35073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69704170     iterations=    12 aa    -0.627978        -2.17825        0.487789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16038232     iterations=    11 aa     0.746153         1.13381        -1.04857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99194953     iterations=    16 aa     -1.42091       -0.245561        0.650759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69704170     iterations=    12 aa     0.885193        0.349843       -0.860578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27742833     iterations=    18 aa      1.90136        -1.40931        0.266430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69704170     iterations=    18 aa     0.730798        0.566590       -0.336590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10386103     iterations=    11 aa     0.455713         1.37668        -1.57908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69704170     iterations=     9 aa    -0.874268        -2.06889        0.360736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16652989     iterations=     9 aa    -0.635114E-01     1.90210       -0.435990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30875241     iterations=     7 aa      2.22392        -1.76645       -0.653317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34626720     iterations=     8 aa    -0.131964        -1.18797         2.23929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69704170     iterations=    18 aa    -0.743713        -2.13037        0.429244    
guidesymopt> BEST orientation guidesym value     -21.03959047     for aa     -1.265639785        -2.824446365         1.526646711     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0961669     RMS=    0.5941594994E-02
guidesymcheck> mean and sd:         0.4556015385        0.4410641755 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.9177160324        1.9177160324       -3.8403726385
      13        2.3815595486        2.3815595486       -3.8061415785
guidesymcheck> suggest replacing atom       13 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4587 E=     -120.8210701125 steps=   59 RMS= 0.64242E-02                               t=      286.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4588 E=     -119.4330142524 steps=   61 RMS= 0.59851E-02                               t=      286.1
guidesymcheck> mean and sd:         0.4169777329        0.3229061322 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4447768397        1.5630871705       -3.5274688878
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4589 E=    -119.381729412681     steps=  125 RMS= 0.63462E-02 Markov E=    -121.096166922434     t=      286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4590 E=    -120.181293215806     steps=   68 RMS= 0.75048E-02 Markov E=    -121.096166922434     t=      286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4591 E=    -119.947446271199     steps=   94 RMS= 0.57191E-02 Markov E=    -121.096166922434     t=      286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4592 E=    -120.944715285941     steps=   65 RMS= 0.49321E-02 Markov E=    -121.096166922434     t=      286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4593 E=    -120.023148406930     steps=   66 RMS= 0.77570E-02 Markov E=    -121.096166922434     t=      286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4594 E=    -120.660070631369     steps=   74 RMS= 0.78577E-02 Markov E=    -121.096166922434     t=      286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4595 E=    -119.754675691823     steps=  137 RMS= 0.65742E-02 Markov E=    -121.096166922434     t=      286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4596 E=    -120.709015708005     steps=  131 RMS= 0.56564E-02 Markov E=    -121.096166922434     t=      286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4597 E=    -120.691147587778     steps=   72 RMS= 0.72733E-02 Markov E=    -121.096166922434     t=      286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4598 E=    -120.609137858229     steps=   61 RMS= 0.64208E-02 Markov E=    -121.096166922434     t=      286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4599 E=    -121.096036623222     steps=   64 RMS= 0.60908E-02 Markov E=    -121.096166922434     t=      286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4600 E=    -119.720935145808     steps=   97 RMS= 0.75783E-02 Markov E=    -121.096036623222     t=      286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4601 E=    -120.231147076533     steps=  116 RMS= 0.72418E-02 Markov E=    -121.096036623222     t=      286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4602 E=    -120.663934628746     steps=  106 RMS= 0.78412E-02 Markov E=    -121.096036623222     t=      286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4603 E=    -119.860252570461     steps=   74 RMS= 0.78802E-02 Markov E=    -121.096036623222     t=      286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4604 E=    -120.672046210155     steps=   92 RMS= 0.64759E-02 Markov E=    -121.096036623222     t=      286.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4605 E=    -119.183657638773     steps=  135 RMS= 0.71824E-02 Markov E=    -121.096036623222     t=      287.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4606 E=    -120.747990208928     steps=   99 RMS= 0.68705E-02 Markov E=    -121.096036623222     t=      287.0
guidesymopt> initial guidesym value for identity orientation=    -20.46744037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75029213    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43443237     iterations=     8 aa      2.51161       -0.866826        0.176179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95549719     iterations=     6 aa    -0.516945        0.909029         1.09062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91632809     iterations=    10 aa    -0.560021         2.06756        0.505088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47570720     iterations=    15 aa    -0.193511E-01   -0.337855E-02    -2.03559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88173922     iterations=     6 aa     0.313390         1.68233        0.934684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36272935     iterations=    23 aa     -1.44541        -2.20138        -1.45611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58711862     iterations=    17 aa     0.717272        0.539626       -0.383113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04006631     iterations=    14 aa     0.917850       -0.998383        0.630121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36272935     iterations=    13 aa      1.27318        -1.71261       -0.253402    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75029213     iterations=    20 aa     0.864236        -1.13247         2.57809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58711862     iterations=    17 aa      3.04680       -0.967198         1.39926    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96878756     iterations=    10 aa     -1.48636        -2.55307         1.52033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75029213     iterations=    10 aa      1.95263        0.925356       -0.374608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75029213     iterations=    11 aa     0.970194E-01    -1.13509         1.61517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47570720     iterations=     9 aa     -1.82991         2.54268        0.217019E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23243440     iterations=    15 aa    -0.208906         2.34261         1.97204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47570720     iterations=     6 aa    -0.968915E-02   -0.134632E-01   -0.487359    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58711862     iterations=    10 aa    -0.301400         1.00827         1.86573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58711862     iterations=    12 aa     0.120531        0.935067         1.10115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58711862     iterations=     8 aa     -2.13817       -0.847031       -0.500940    
guidesymopt> BEST orientation guidesym value     -20.96878756     for aa     -1.486356488        -2.553073719         1.520325719     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7479902     RMS=    0.6870521431E-02
guidesymcheck> mean and sd:         0.4173022305        0.3219694866 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.5325782655        1.5325782655       -3.8679840896
       8        1.6180630694        1.6180630694       -3.4616917664
guidesymcheck> suggest replacing atom        8 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4607 E=     -120.6314580897 steps=   82 RMS= 0.61869E-02                               t=      287.1
guidesymcheck> suggest replacing atom       12 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4608 E=     -120.1124182969 steps=   86 RMS= 0.51595E-02                               t=      287.2
guidesymcheck> mean and sd:         0.4346251094        0.3293149861 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4609 E=    -120.158446517045     steps=  140 RMS= 0.60867E-02 Markov E=    -120.747990208928     t=      287.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4610 E=    -120.747859909192     steps=   87 RMS= 0.65959E-02 Markov E=    -120.747990208928     t=      287.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4611 E=    -119.662198631104     steps=   99 RMS= 0.74676E-02 Markov E=    -120.747859909192     t=      287.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4612 E=    -120.149269103145     steps=  119 RMS= 0.51227E-02 Markov E=    -120.747859909192     t=      287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4613 E=    -120.186449301231     steps=   71 RMS= 0.76232E-02 Markov E=    -120.747859909192     t=      287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4614 E=    -120.077688044092     steps=   70 RMS= 0.76207E-02 Markov E=    -120.747859909192     t=      287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4615 E=    -119.924609735623     steps=  118 RMS= 0.72739E-02 Markov E=    -120.747859909192     t=      287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4616 E=    -120.722984342223     steps=   97 RMS= 0.75583E-02 Markov E=    -120.747859909192     t=      287.6
guidesymopt> initial guidesym value for identity orientation=    -20.48409230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50010573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93092894     iterations=    17 aa      1.96160        -1.26583         2.13555    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59121950     iterations=     9 aa      2.62817        -1.45427         1.49043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16149743     iterations=     9 aa     0.170803        -1.68264        0.178227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26638054     iterations=     8 aa    -0.308705        0.398765         1.77545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39191939     iterations=    10 aa     0.951385        -1.89908        -1.62120    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60786091     iterations=    11 aa      2.07543       -0.661569        0.492153    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70173764     iterations=     8 aa     -1.08571        0.208789E-02    -1.39255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28634474     iterations=    10 aa     -2.01621         1.57010        -1.00726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60786091     iterations=     9 aa     -1.06023       -0.964565         2.59702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46566208     iterations=    14 aa    -0.523167       -0.505647         2.68961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11029335     iterations=    10 aa     0.914326         1.40824         1.73542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50010573     iterations=    13 aa      1.05759         2.91515        0.496145E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20699430     iterations=     9 aa     0.750726E-01     2.08443        -1.41819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60786091     iterations=    13 aa     -1.13755       -0.445703         1.98875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29999887     iterations=     9 aa    -0.842711       -0.654050         2.12558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12265048     iterations=    11 aa    -0.742538         1.58526        0.666682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07893413     iterations=    10 aa     -1.93675        -1.08166        -1.67733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11029335     iterations=    11 aa      1.01966         1.26907         1.58428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50010573     iterations=    21 aa     -2.97186        -1.16511        0.143552E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28634474     iterations=     8 aa    -0.178909         1.11477         2.43607    
guidesymopt> BEST orientation guidesym value     -20.70173764     for aa     -1.085705904        0.2087888835E-02    -1.392548766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7229843     RMS=    0.7558311426E-02
guidesymcheck> mean and sd:         0.5146912786        0.4088832389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0424017016        2.0424017016       -3.8081271098
guidesymcheck> mean and sd:         0.5246736180        0.4193904233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9867699723        4.0291716738       -3.8081271098
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4617 E=    -120.706873700824     steps=   67 RMS= 0.76603E-02 Markov E=    -120.722984342223     t=      287.7
guidesymopt> initial guidesym value for identity orientation=    -20.24028007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74465848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12212976     iterations=    12 aa      1.33400        0.515595        0.745576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39336942     iterations=    35 aa     -1.07003        0.163699         1.01816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39336942     iterations=    14 aa      1.50654        -1.48002       -0.752300E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31181541     iterations=     9 aa    -0.733997E-02   -0.720315E-01     1.68731    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74465848     iterations=     9 aa    -0.596636       -0.754512        0.283363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24124748     iterations=     8 aa     -1.00717        -2.22791        0.720333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01327516     iterations=    16 aa    -0.492178E-01     1.39436        0.952090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17842158     iterations=    13 aa     0.792113        -2.51943       -0.573056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20116378     iterations=    10 aa      2.19922         1.89405       -0.920906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17842158     iterations=     8 aa     0.205843        0.796490        -2.52822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17842158     iterations=    10 aa      1.07025        -2.37996       -0.492146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67351589     iterations=    12 aa     0.432370        0.843168        0.469232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20116378     iterations=     8 aa     0.967440         2.50252       -0.686614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76441637     iterations=     9 aa     -2.75101        -1.10928       -0.919413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39336942     iterations=    26 aa      2.19577         1.06141         1.26841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14200002     iterations=    11 aa     -1.07867         2.48466        0.112760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03209508     iterations=     6 aa    -0.899281E-01     2.22664         2.03691    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74465848     iterations=    20 aa     0.332644         2.26389        0.744646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67351589     iterations=    10 aa     -2.06149       -0.892004       -0.479611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67351589     iterations=    16 aa     0.434576        -2.35504        0.958062    
guidesymopt> BEST orientation guidesym value     -20.74465848     for aa     0.3326441874         2.263889157        0.7446460342     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7068737     RMS=    0.7660316988E-02
guidesymcheck> mean and sd:         0.4955194964        0.4393548172 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.5245079161        2.5245079161       -3.8252478128
guidesymcheck> mean and sd:         0.4785053067        0.4088339200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4231780564        4.9476859725       -3.8252478128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4618 E=    -119.823333788959     steps=   95 RMS= 0.79033E-02 Markov E=    -120.706873700824     t=      287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4619 E=    -120.214996676626     steps=   57 RMS= 0.72237E-02 Markov E=    -120.706873700824     t=      287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4620 E=    -120.270523763754     steps=  104 RMS= 0.72017E-02 Markov E=    -120.706873700824     t=      287.9
guidesymopt> initial guidesym value for identity orientation=    -20.25361199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30834401    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51750314     iterations=    11 aa     0.514771        -2.14531       -0.734281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30440497     iterations=    11 aa     -1.08794         1.09346         1.33072    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85272998     iterations=     9 aa      1.10313         1.80838        0.487235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50652264     iterations=     8 aa    -0.213483        -1.18094        -1.97242    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85272998     iterations=    21 aa    -0.517031         2.35675         1.30099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30929851     iterations=    14 aa     0.194686        -1.11891       -0.627114    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85272998     iterations=     7 aa     0.140167        -1.25986         1.88742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01970631     iterations=     8 aa     0.706032         1.69723       -0.832313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16940446     iterations=     7 aa     -1.42117       -0.588781        0.917071    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85272998     iterations=    14 aa    -0.213824        -1.14247         1.37376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30440497     iterations=    18 aa    -0.332523         1.37607        0.445922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19896040     iterations=    18 aa      1.59793         2.01299        0.302627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30440497     iterations=    13 aa     -1.53572        0.737447         1.84810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61317968     iterations=    16 aa     0.709746        0.588350       -0.197703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30834401     iterations=     9 aa    -0.162698E-01   -0.360787E-01    0.300838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21614511     iterations=     8 aa      1.22696        0.893273         1.17753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51750314     iterations=    10 aa     0.931209         1.18936        -2.67419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51750314     iterations=     9 aa    -0.845738E-01    -2.30506        -1.02208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50652264     iterations=    14 aa     0.928224E-01    -1.10100        -1.50921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21614511     iterations=    10 aa     0.497017         1.80902         2.17355    
guidesymopt> BEST orientation guidesym value     -20.85272998     for aa     0.1401670832        -1.259861539         1.887420910     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2705238     RMS=    0.7201694850E-02
guidesymcheck> mean and sd:         0.4628790640        0.4448624225 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.8428845167        1.8428845167       -3.5753089162
      18        1.8591831891        1.8591831891       -3.1053534564
guidesymcheck> suggest replacing atom       18 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4621 E=     -119.8244474987 steps=  108 RMS= 0.75310E-02                               t=      288.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4622 E=     -120.4393156314 steps=   95 RMS= 0.72929E-02                               t=      288.0
guidesymcheck> mean and sd:         0.4398111419        0.4109616191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.0042771418        3.0349527814       -3.7987687443
guidesymcheck> new minimum improves the energy from     -120.2705238     to     -120.4393156    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4623 E=    -118.779518019388     steps=   68 RMS= 0.57616E-02 Markov E=    -120.439315631428     t=      288.0
guidesymopt> initial guidesym value for identity orientation=    -20.42584964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50620154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13973943     iterations=     7 aa      1.31699        0.876478         1.16962    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62976566     iterations=    16 aa     0.239923         2.36046       -0.891068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46035065     iterations=    13 aa    -0.683378        0.403617        0.654908    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79998915     iterations=     9 aa      1.06848       -0.488257        -2.20701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58169931     iterations=    14 aa     -1.16513        0.980292        -1.33453    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79998915     iterations=    10 aa     -1.13972        -1.91845        0.277697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45805251     iterations=     8 aa     -2.14532        0.248186         1.48857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34863464     iterations=    13 aa     -2.08636        -1.05728        0.225909E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45828474     iterations=    24 aa      1.40904         1.09838        -3.07369    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79998915     iterations=     7 aa     0.671146        -2.38695         1.07916    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85979696     iterations=     9 aa      2.20779       -0.244262       -0.895610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36113801     iterations=     9 aa      1.93548       -0.760666         1.68063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62976566     iterations=    15 aa      2.60620         1.48547        -1.47138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13017161     iterations=    10 aa     0.191219        0.173625       -0.685022E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05923515     iterations=     7 aa    -0.440779E-01   -0.463581       -0.350001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29409961     iterations=    10 aa    -0.756312E-01   -0.630513         1.79955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58169931     iterations=    10 aa     -1.19334        0.921856        -1.26824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84936979     iterations=     6 aa      1.47358       -0.885736        0.679860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58169931     iterations=    11 aa     -1.37563        0.272116       -0.513331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20056741     iterations=    11 aa      1.64420        -1.12041        -2.55754    
guidesymopt> BEST orientation guidesym value     -20.85979696     for aa      2.207790176       -0.2442618452       -0.8956097547     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4393156     RMS=    0.5761606020E-02
guidesymcheck> mean and sd:         0.4518779429        0.4379332355 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.8245039096        1.8245039096       -3.7987687443
      13        2.7525744694        2.7525744694       -3.5976324280
guidesymcheck> suggest replacing atom       13 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4624 E=     -118.2674184312 steps=   76 RMS= 0.78809E-02                               t=      288.1
guidesymcheck> suggest replacing atom       23 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4625 E=     -120.3486666740 steps=   86 RMS= 0.76416E-02                               t=      288.2
guidesymcheck> mean and sd:         0.4503623564        0.3701023272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6985654325        1.9759635230       -3.7178369273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4626 E=    -120.588012100552     steps=  118 RMS= 0.48281E-02 Markov E=    -120.439315631428     t=      288.3
guidesymopt> initial guidesym value for identity orientation=    -20.46901542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49348001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33033399     iterations=    14 aa    -0.890765         1.49753        -1.94775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02573715     iterations=     7 aa      1.35287        -2.15488        -1.18904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06167823     iterations=    11 aa      1.34202        -1.03827         1.90061    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73202224     iterations=    22 aa     0.981402       -0.629191        -2.69454    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73202224     iterations=    14 aa    -0.573409        0.887407         2.33651    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80568757     iterations=    17 aa     0.403582         2.41261       -0.934746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02573715     iterations=     8 aa      1.42060        -2.08477        -1.16056    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80568757     iterations=    23 aa     -2.32785        -1.26101         1.22016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73076979     iterations=     9 aa      1.12742        0.471661         1.81895    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12833876     iterations=    10 aa     -1.23170         1.78281        0.740917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29088561     iterations=    11 aa     -1.24829        -1.64373        -1.18340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66514131     iterations=    11 aa    -0.586308        -2.32314        -1.34441    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80632863     iterations=    18 aa     0.559624        -1.26920         2.34407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69047468     iterations=    17 aa    -0.346975         1.04325         1.92737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73202224     iterations=    15 aa      3.18666       -0.706353         1.25497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22878678     iterations=    11 aa     0.330339       -0.172864       -0.293316E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73202224     iterations=     9 aa     0.913364        0.329794E-01    -1.60075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28742995     iterations=    10 aa    -0.784915        -1.35047        -1.31338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66514131     iterations=    11 aa     -1.19275       -0.302937         1.56946    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80632863     iterations=    22 aa     -1.06472       -0.188272       -0.872024    
guidesymopt> BEST orientation guidesym value     -20.80632863     for aa     0.5596237509        -1.269197960         2.344065273     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5880121     RMS=    0.4828075053E-02
guidesymcheck> mean and sd:         0.4674507434        0.3717257672 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7760228831        1.7760228831       -3.3023360997
guidesymcheck> mean and sd:         0.4525510118        0.3639370229 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.6824592213        2.6364517020       -3.2532598785
      39        1.7157170524        2.1164509271       -3.3975431714
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4627 E=     -120.1260476920 steps=  119 RMS= 0.61360E-02                               t=      288.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4628 E=     -119.6419108561 steps=   57 RMS= 0.64935E-02                               t=      288.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4629 E=    -119.597526789553     steps=   97 RMS= 0.79937E-02 Markov E=    -120.588012100552     t=      288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4630 E=    -119.656581235767     steps=   94 RMS= 0.55014E-02 Markov E=    -120.588012100552     t=      288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4631 E=    -120.217329653263     steps=   76 RMS= 0.65945E-02 Markov E=    -120.588012100552     t=      288.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4632 E=    -120.068170098735     steps=  102 RMS= 0.58445E-02 Markov E=    -120.588012100552     t=      288.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4633 E=    -119.698000910285     steps=  123 RMS= 0.77873E-02 Markov E=    -120.588012100552     t=      288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4634 E=    -120.600441918077     steps=   68 RMS= 0.77511E-02 Markov E=    -120.588012100552     t=      288.7
guidesymopt> initial guidesym value for identity orientation=    -20.49878055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52614064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39646668     iterations=    10 aa     0.741825       -0.265951        -1.62664    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81569958     iterations=     8 aa     0.729583         2.08455        0.286089    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85986671     iterations=     8 aa    -0.622052         2.35403         1.25960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81569958     iterations=     8 aa      2.11639        -2.05433        -1.48855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42019730     iterations=     9 aa    -0.822551E-01    0.436795         1.03094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83717528     iterations=    10 aa    -0.586044        -2.30036        0.399208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52614064     iterations=    12 aa     -2.74107        -1.60257        0.935618E-04
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74998124     iterations=    21 aa      1.13259         1.28112        -2.80575    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85986671     iterations=     7 aa      2.21585       -0.836064        -1.15148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10439579     iterations=     9 aa     -2.23043         1.71947        0.442861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18388736     iterations=    13 aa     0.268081       -0.242670       -0.725122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52614064     iterations=    29 aa      2.27591         2.11774        0.113203E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52614064     iterations=     9 aa      3.07825        0.446311       -0.197022E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83717528     iterations=    11 aa    -0.644962        -2.27991        0.374082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74998124     iterations=    15 aa     -1.10753       -0.953027         2.34765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42982516     iterations=    12 aa     0.235871        -1.91727         2.31734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74998124     iterations=    13 aa      2.17367        0.372737        0.969490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31131658     iterations=     8 aa     -1.82098        0.621114         1.37113    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85986671     iterations=    15 aa     0.479479         2.16716        0.788248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28044067     iterations=    10 aa     -1.12503       -0.751044        0.240773    
guidesymopt> BEST orientation guidesym value     -20.85986671     for aa      2.215846029       -0.8360638408        -1.151482381     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6004419     RMS=    0.7751108866E-02
guidesymcheck> mean and sd:         0.4548491128        0.3527490486 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.5576373651        1.5576373651       -3.4470624607
      13        1.7073729692        1.7073729692       -3.1926667858
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4635 E=     -119.6537130517 steps=   64 RMS= 0.62931E-02                               t=      288.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4636 E=     -119.1774672841 steps=   94 RMS= 0.77259E-02                               t=      288.9
guidesymcheck> mean and sd:         0.4897544401        0.3813609948 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4637 E=    -119.745338587076     steps=  131 RMS= 0.60779E-02 Markov E=    -120.600441918077     t=      288.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4638 E=    -120.326537105475     steps=   99 RMS= 0.71508E-02 Markov E=    -120.600441918077     t=      289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4639 E=    -120.342182676307     steps=  104 RMS= 0.72123E-02 Markov E=    -120.600441918077     t=      289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4640 E=    -119.164097152068     steps=   71 RMS= 0.71903E-02 Markov E=    -120.600441918077     t=      289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4641 E=    -119.565192310593     steps=  160 RMS= 0.64153E-02 Markov E=    -120.600441918077     t=      289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4642 E=    -119.816336747923     steps=  163 RMS= 0.72201E-02 Markov E=    -120.600441918077     t=      289.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4643 E=    -120.418141915369     steps=   67 RMS= 0.69219E-02 Markov E=    -120.600441918077     t=      289.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4644 E=    -120.584115146362     steps=   81 RMS= 0.78618E-02 Markov E=    -120.600441918077     t=      289.3
guidesymopt> initial guidesym value for identity orientation=    -20.52395985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55338892    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89648463     iterations=    10 aa     -1.12258        0.654953        -2.14317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77389325     iterations=    12 aa     0.941328       -0.137137         1.17211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18319922     iterations=     8 aa     -1.51262        -1.04297         1.04998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80847228     iterations=     8 aa      1.50213         1.60804       -0.179371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31895063     iterations=    15 aa      1.07369         1.38809        -1.32546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38462829     iterations=     7 aa      2.90726        -1.02383        0.649172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79570255     iterations=    20 aa     -1.18121       -0.322896         1.61973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74972907     iterations=    14 aa     -2.09301        -1.22076         1.25421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87746648     iterations=     9 aa     -2.36490       -0.599609       -0.636753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80847228     iterations=    20 aa     -2.26742         1.60307         1.42210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80847228     iterations=    10 aa      2.44088       -0.133627        -1.07608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79570255     iterations=    11 aa    -0.434865         1.03616       -0.953350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18319922     iterations=     8 aa    -0.228610        -2.03463        -2.36896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07795972     iterations=    10 aa      1.67937        0.299772        0.577971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74972907     iterations=    11 aa     0.874305       -0.553670        0.917454E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50656385     iterations=     7 aa     0.445991        -1.06269       -0.202783    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89648463     iterations=     9 aa      1.09383         1.84045        0.425670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81452172     iterations=    12 aa      1.44509         2.04268       -0.486887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25091631     iterations=     8 aa     -1.12676         1.48942        -1.50077    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89648463     iterations=    17 aa    -0.585529       -0.865087        0.545604    
guidesymopt> BEST orientation guidesym value     -20.89648463     for aa      1.093834078         1.840446001        0.4256700167     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5841151     RMS=    0.7861835759E-02
guidesymcheck> mean and sd:         0.4638532733        0.3646263883 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7173409412        1.7173409412       -3.2334510364
guidesymcheck> mean and sd:         0.5031571223        0.3954813546 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4645 E=    -120.417624327552     steps=   69 RMS= 0.75110E-02 Markov E=    -120.584115146362     t=      289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4646 E=    -119.750099403561     steps=   93 RMS= 0.74814E-02 Markov E=    -120.584115146362     t=      289.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4647 E=    -120.021985896127     steps=   77 RMS= 0.60930E-02 Markov E=    -120.584115146362     t=      289.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4648 E=    -120.601197532240     steps=   63 RMS= 0.64035E-02 Markov E=    -120.584115146362     t=      289.6
guidesymopt> initial guidesym value for identity orientation=    -20.50476574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53527007    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73248954     iterations=    12 aa     0.582422       -0.899735       -0.726866    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78328995     iterations=    10 aa      2.02721       -0.530101        0.478300    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80661634     iterations=    13 aa     0.380199E-01    -1.00549         1.15767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53527007     iterations=     9 aa    -0.263931E-01   -0.259344E-01    0.922738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33038589     iterations=     8 aa      2.57477       -0.938422       -0.591125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37679016     iterations=     7 aa      2.85895        -1.09018        0.657415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33038589     iterations=     7 aa    -0.195643       -0.552200         1.34291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72849234     iterations=    15 aa     0.608777        0.722923       -0.121995    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73341249     iterations=     9 aa     0.653571         2.42589        -1.05392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73341249     iterations=    10 aa     0.988430        0.384360E-01     1.48779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43937278     iterations=    14 aa    -0.221824       -0.100947        0.795776    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88884732     iterations=    11 aa     -1.09924        0.774081        -2.28506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78328995     iterations=    12 aa     0.233395         1.28980        -1.94975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78328995     iterations=    22 aa     -1.18599       -0.261470         1.53677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30017691     iterations=    13 aa    -0.406500        -1.45364       -0.897783    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89000477     iterations=    12 aa    -0.280392         1.65667         2.40693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15855467     iterations=    11 aa     0.179756         2.34871        -2.01599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80661634     iterations=    13 aa    -0.860598       -0.469250       -0.886265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73248954     iterations=     9 aa      1.00341       -0.334023        0.495814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23071468     iterations=    14 aa    -0.546509         2.04037        -2.00065    
guidesymopt> BEST orientation guidesym value     -20.88884732     for aa     -1.099242092        0.7740812408        -2.285057076     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6011975     RMS=    0.6403546733E-02
guidesymcheck> mean and sd:         0.5002951433        0.3946464110 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4613601750        0.3610204784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7155706782        3.1802276046       -3.1984619817
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4649 E=    -119.960495839909     steps=   95 RMS= 0.73415E-02 Markov E=    -120.601197532240     t=      289.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4650 E=    -120.254685901605     steps=   81 RMS= 0.58831E-02 Markov E=    -120.601197532240     t=      289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4651 E=    -120.581510254929     steps=   62 RMS= 0.79341E-02 Markov E=    -120.601197532240     t=      289.7
guidesymopt> initial guidesym value for identity orientation=    -20.52849729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55902050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34067217     iterations=     8 aa     -1.29506        -1.61775        -1.19723    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80076314     iterations=    12 aa     0.960274         1.97948        0.156993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53339778     iterations=    12 aa     -2.33208        -1.09310         1.65967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33751327     iterations=    15 aa     0.491873       -0.727344         3.10615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53339778     iterations=     7 aa     -1.61525         1.23467        0.521500    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79839161     iterations=    15 aa     -1.15568       -0.113514         1.34184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27879047     iterations=     7 aa     -1.36348         1.13501        -1.16910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08262144     iterations=    11 aa    -0.124923       -0.406017       -0.812756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15392211     iterations=     8 aa     0.376687       -0.100614E-01    0.766786    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79839161     iterations=    19 aa    -0.854357        -2.32497        -1.39407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27951788     iterations=    21 aa     0.696406E-01     2.85521        0.207786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75306448     iterations=    12 aa     0.760812         1.49917         2.97445    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79839161     iterations=    16 aa    -0.564471        0.929608       -0.676072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08944927     iterations=    12 aa    -0.299278        -1.10606         2.05865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55902050     iterations=    12 aa     -1.64174         2.68750        0.537818E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34597119     iterations=    22 aa     0.364615        -1.50922        0.381373E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89799747     iterations=     6 aa     0.624632         2.10784        0.705469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79839161     iterations=    15 aa      1.74080        -1.13568        0.884142E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87817375     iterations=    19 aa     -1.12491        -2.06370        0.158190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79839161     iterations=    11 aa      1.74878         1.98625         1.55421    
guidesymopt> BEST orientation guidesym value     -20.89799747     for aa     0.6246320334         2.107836015        0.7054691484     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5815103     RMS=    0.7934131996E-02
guidesymcheck> mean and sd:         0.4681162463        0.3698913943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7723387885        1.7723387885       -3.2479837598
guidesymcheck> mean and sd:         0.5111934798        0.4021841440 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4652 E=    -120.448227409220     steps=  126 RMS= 0.64325E-02 Markov E=    -120.581510254929     t=      289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4653 E=    -120.116989033382     steps=  112 RMS= 0.60558E-02 Markov E=    -120.581510254929     t=      289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4654 E=    -120.600518330223     steps=   85 RMS= 0.68102E-02 Markov E=    -120.581510254929     t=      290.0
guidesymopt> initial guidesym value for identity orientation=    -20.48402141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51277815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10437174     iterations=     7 aa    -0.849574E-01   -0.425746       -0.531041    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82122548     iterations=    23 aa     -2.35429        -1.12303         1.16343    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87644957     iterations=    15 aa     -2.45951         1.26285        -1.15184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51277815     iterations=     8 aa    -0.364780E-01    0.426491E-02   -0.377222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51277815     iterations=     6 aa    -0.339103E-01   -0.155297E-01    0.714349    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87644957     iterations=    13 aa      2.06062        -1.93716         1.19449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78423727     iterations=    15 aa      2.19383        0.498236        0.998448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36003831     iterations=    14 aa     -2.92749        0.689355       -0.963107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78423727     iterations=    22 aa     -1.16357       -0.269876         1.53432    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87644957     iterations=    14 aa     0.972428       -0.259659        -2.18397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78423727     iterations=    18 aa    -0.980331        0.433804        0.385683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51277815     iterations=    11 aa    -0.189431E-01   -0.400531E-01     2.11328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29455962     iterations=     7 aa      1.95018         1.73760        0.139936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82122548     iterations=    16 aa     -2.37301        -1.03420         1.14002    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88913995     iterations=    12 aa     -2.62180         1.60065         1.63107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29455962     iterations=    10 aa    -0.903007E-01   -0.606137         1.73462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78423727     iterations=    12 aa      1.27534        -1.66323       -0.348867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78423727     iterations=     9 aa     0.574673         1.30948        -2.37131    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88913995     iterations=    12 aa     -1.19604         2.28834         1.43086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11305042     iterations=    18 aa      1.64690       -0.663323        -2.19629    
guidesymopt> BEST orientation guidesym value     -20.88913995     for aa     -2.621796618         1.600654178         1.631073696     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6005183     RMS=    0.6810224675E-02
guidesymcheck> mean and sd:         0.4647894423        0.3653736498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7332989744        1.7332989744       -3.1809447503
guidesymcheck> mean and sd:         0.5051304199        0.3997503187 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4655 E=    -118.603669676669     steps=  120 RMS= 0.69298E-02 Markov E=    -120.600518330223     t=      290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4656 E=    -119.321302218774     steps=  114 RMS= 0.69112E-02 Markov E=    -120.600518330223     t=      290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4657 E=    -119.402534292075     steps=  136 RMS= 0.63395E-02 Markov E=    -120.600518330223     t=      290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4658 E=    -120.600019783971     steps=   64 RMS= 0.79538E-02 Markov E=    -120.600518330223     t=      290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4659 E=    -118.138075675941     steps=  130 RMS= 0.76904E-02 Markov E=    -120.600019783971     t=      290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4660 E=    -119.085691753993     steps=  173 RMS= 0.78689E-02 Markov E=    -120.600019783971     t=      290.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4661 E=    -119.750425107541     steps=   66 RMS= 0.69656E-02 Markov E=    -120.600019783971     t=      290.5
guidesymopt> initial guidesym value for identity orientation=    -20.39484477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39915554    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42901993     iterations=     7 aa     0.183052        0.167530E-01    -1.56984    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61696091     iterations=    12 aa     0.938015         1.45211         2.51916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64063589     iterations=    11 aa     -1.09800        0.124021        0.939428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47154790     iterations=     7 aa     -1.66259        0.786787         1.22131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22871130     iterations=     7 aa      1.63559        -1.15090         1.30451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31497771     iterations=    11 aa      3.19843        0.877059        0.947456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22635532     iterations=     8 aa     0.608488       -0.934652         1.06739    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64063589     iterations=    21 aa      2.13534         1.00671         1.21542    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86947424     iterations=    14 aa     -2.43571        0.675742        -1.04938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30945907     iterations=     9 aa     -1.59381        0.839834         2.31510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31809592     iterations=    10 aa    -0.432596        -1.88431       -0.673586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46372888     iterations=     6 aa      1.29751        -1.67872        -1.54866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26991917     iterations=     9 aa     -1.93653         1.11313         1.75989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61696091     iterations=    10 aa     0.364851         2.27639        -1.47735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12405244     iterations=    13 aa     0.347566        -2.16813        -1.46491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28750408     iterations=    18 aa    -0.837268         2.67328       -0.358940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01992834     iterations=     8 aa     -2.41605        -1.21850        -1.16475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64063589     iterations=    10 aa    -0.913989        0.539172        0.182050    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86947424     iterations=    11 aa      1.00430       -0.119457        -1.71832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64063589     iterations=    33 aa     0.272960         1.27740        -2.03395    
guidesymopt> BEST orientation guidesym value     -20.86947424     for aa      1.004297764       -0.1194568412        -1.718320513     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7504251     RMS=    0.6965617048E-02
guidesymcheck> mean and sd:         0.4433992625        0.3511671039 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.6465215669        1.6465215669       -3.6230748016
      41        2.0201064849        2.0201064849       -3.3800374796
guidesymcheck> suggest replacing atom       41 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4662 E=     -119.5891449999 steps=  112 RMS= 0.45394E-02                               t=      290.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4663 E=     -119.7055869450 steps=  168 RMS= 0.63587E-02                               t=      290.7
guidesymcheck> mean and sd:         0.4433542993        0.3034460175 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4664 E=    -119.235688860377     steps=   99 RMS= 0.68187E-02 Markov E=    -119.750425107541     t=      290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4665 E=    -119.751137511137     steps=   54 RMS= 0.50977E-02 Markov E=    -119.750425107541     t=      290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4666 E=    -119.348002258250     steps=   69 RMS= 0.70178E-02 Markov E=    -119.751137511137     t=      290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4667 E=    -118.765809572675     steps=  135 RMS= 0.45977E-02 Markov E=    -119.751137511137     t=      290.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4668 E=    -119.570393992190     steps=   94 RMS= 0.63016E-02 Markov E=    -119.751137511137     t=      290.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4669 E=    -119.458930220870     steps=  101 RMS= 0.68078E-02 Markov E=    -119.751137511137     t=      291.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4670 E=    -118.816940764233     steps=  140 RMS= 0.55221E-02 Markov E=    -119.751137511137     t=      291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4671 E=    -119.750012497711     steps=   66 RMS= 0.65617E-02 Markov E=    -119.751137511137     t=      291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4672 E=    -119.171894120031     steps=   93 RMS= 0.75006E-02 Markov E=    -119.750012497711     t=      291.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4673 E=    -119.495208422878     steps=  100 RMS= 0.79541E-02 Markov E=    -119.750012497711     t=      291.2
guidesymopt> initial guidesym value for identity orientation=    -20.37630736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43405657    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82944523     iterations=    15 aa     -2.45007       -0.469847         1.07842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43405657     iterations=     9 aa    -0.769443E-02   -0.842526E-01     1.37743    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04007763     iterations=    13 aa     0.829323        0.331035       -0.814654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20468578     iterations=     8 aa     0.895707       -0.797295         1.27610    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04007763     iterations=    13 aa      1.00254       -0.670544        -2.57193    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04007763     iterations=    16 aa    -0.805617        0.944781         2.66849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31574527     iterations=     6 aa    -0.632669        0.542378E-01    -2.95153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43467609     iterations=     8 aa      1.08266        -1.71471         2.27823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82944523     iterations=    10 aa      1.08224        0.815441         2.75350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46084184     iterations=     9 aa     -2.07845       -0.456512        -1.92570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46084184     iterations=     6 aa     0.621329         1.39933       -0.695873    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08643356     iterations=    10 aa      2.18175       -0.186232        -1.01364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49339672     iterations=    12 aa      2.17803         1.97905        0.178484    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43467609     iterations=     9 aa     0.829130         1.52290        0.667024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41174411     iterations=     9 aa    -0.942143        0.277570         1.24235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04007763     iterations=     8 aa     -2.36150       -0.301417       -0.699555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04007763     iterations=    10 aa     -1.48151        -1.72734        0.488924E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68890824     iterations=    12 aa     0.559348        -2.10255       -0.855342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10539804     iterations=    14 aa     0.888651         1.12204        0.260343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60308340     iterations=     9 aa      1.34119        -1.75315       -0.231091    
guidesymopt> BEST orientation guidesym value     -21.08643356     for aa      2.181752256       -0.1862323891        -1.013640412     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4952084     RMS=    0.7954127717E-02
guidesymcheck> mean and sd:         0.4089827053        0.3245725721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4456424475        1.4456424475       -3.3097761788
guidesymcheck> mean and sd:         0.4141744385        0.3164567847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4291759290        2.8748183766       -3.3097761788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4674 E=    -118.999805318932     steps=   74 RMS= 0.58933E-02 Markov E=    -119.495208422878     t=      291.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4675 E=    -118.635208130813     steps=   82 RMS= 0.79878E-02 Markov E=    -119.495208422878     t=      291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4676 E=    -119.078777278863     steps=   87 RMS= 0.78269E-02 Markov E=    -119.495208422878     t=      291.4
guidesymopt> initial guidesym value for identity orientation=    -20.36348390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10778900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97337066     iterations=    21 aa    -0.496881        -2.33188        0.515153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81980963     iterations=    12 aa    -0.996781        0.469418        0.294229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85253226     iterations=    17 aa     0.863829       -0.289046        0.970775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10778900     iterations=    14 aa      2.18740       -0.924794E-01   -0.897397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18569023     iterations=    18 aa      1.95149         1.33007        0.828498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81980963     iterations=    10 aa     -1.46575        -2.22214        -1.62673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97337066     iterations=    11 aa     0.967871       -0.321803        -2.16043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81980963     iterations=    24 aa      1.57020         2.14134         1.62235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57381873     iterations=     8 aa     -1.05048        0.243898         1.09604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51839736     iterations=     8 aa    -0.144619         1.41501        0.828949    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10778900     iterations=    12 aa    -0.789151       -0.744200        0.898578E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51570887     iterations=    19 aa    -0.151688        0.635816E-01    -1.19911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97337066     iterations=    16 aa     0.564116         3.67228       -0.881491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53857851     iterations=     9 aa     0.516697        -1.13747       -0.805480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97337066     iterations=    11 aa     0.763030        0.348425       -0.772078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57381873     iterations=    11 aa      1.01508         1.06827        -2.63149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10212851     iterations=    10 aa     -1.36576        -1.14321         1.85422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85253226     iterations=    15 aa     -2.45809       -0.253345        0.934175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35239359     iterations=    12 aa    -0.187892       -0.403229       -0.585980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51966352     iterations=     9 aa      2.01923       -0.858592         1.48603    
guidesymopt> BEST orientation guidesym value     -21.10778900     for aa    -0.7891506618       -0.7441999823        0.8985776591E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.0787773     RMS=    0.7826897370E-02
guidesymcheck> mean and sd:         0.4554518702        0.3688466453 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5936000111        1.5936000111       -3.2151633067
      23        1.6098543404        1.6098543404       -3.2684906157
guidesymcheck> suggest replacing atom       23 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4677 E=     -119.2179478404 steps=  103 RMS= 0.79393E-02                               t=      291.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4678 E=     -118.5250483420 steps=  115 RMS= 0.78728E-02                               t=      291.6
guidesymcheck> mean and sd:         0.4470135945        0.3799942040 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.6098543404        3.2197086808       -2.9206944371
      28        1.6451745061        1.7434179971       -3.3851136278
guidesymcheck> suggest replacing atom       28 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4679 E=     -118.3352065077 steps=   74 RMS= 0.57803E-02                               t=      291.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4680 E=     -118.8561279061 steps=  142 RMS= 0.70065E-02                               t=      291.7
guidesymcheck> new minimum improves the energy from     -119.0787773     to     -119.2179478    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4681 E=    -118.426575951254     steps=  111 RMS= 0.54104E-02 Markov E=    -119.217947840413     t=      291.8
guidesymopt> initial guidesym value for identity orientation=    -20.87729831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.82643495    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04402652     iterations=    11 aa      1.77592       -0.744376       -0.770788    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98209213     iterations=     7 aa      2.28860        -1.58573       -0.771750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.82643495     iterations=    11 aa      1.53097        -2.36080        -1.64115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10752088     iterations=    15 aa     0.772927        0.118812       -0.546925    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.82643495     iterations=    12 aa      1.79822         1.05645       -0.193499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69983963     iterations=    11 aa     0.532714       -0.444863         1.90255    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21609101     iterations=    17 aa     0.903182       -0.153434         1.23308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86816146     iterations=    22 aa      1.01244         1.02114         1.62600    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.82643495     iterations=    12 aa     -1.17506        0.203989        -1.54178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10260066     iterations=    15 aa    -0.165096       -0.405778E-01     2.66589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.23790969     iterations=    10 aa      1.56912        -1.34028       -0.114979    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.82643495     iterations=     7 aa     -1.16045        0.688537        -2.16254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98126339     iterations=    10 aa      1.61074        -1.34375         1.13348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86816146     iterations=    14 aa     -1.89030       -0.299375        0.441294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.54269824     iterations=    10 aa     -1.35763        -1.87127        0.161083    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.82643495     iterations=    18 aa     -1.18035         2.25253         1.46111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21609101     iterations=    15 aa     0.552621       -0.651926       -0.747633E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04402652     iterations=     7 aa      1.85997       -0.558435E-01   -0.270407    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.82643495     iterations=    13 aa      2.20124       -0.779679        -1.17558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23790969     iterations=    10 aa    -0.283781         1.13320        -1.27273    
guidesymopt> BEST orientation guidesym value     -21.82643495     for aa      1.798221137         1.056445714       -0.1934992219     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.2179478     RMS=    0.5410377011E-02
guidesymcheck> mean and sd:         0.3890116951        0.3060726828 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3141490352        1.3141490352       -3.2628098555
guidesymcheck> mean and sd:         0.3811063295        0.2722129720 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4682 E=    -118.766367177694     steps=  107 RMS= 0.63195E-02 Markov E=    -119.217947840413     t=      291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4683 E=    -119.204166037667     steps=  183 RMS= 0.70809E-02 Markov E=    -119.217947840413     t=      292.0
guidesymopt> initial guidesym value for identity orientation=    -20.52301275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.81726656    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04121792     iterations=    18 aa    -0.348560E-01     1.03212        -1.36428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04121792     iterations=    13 aa      2.24399         1.36183         1.30790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97730486     iterations=    23 aa    -0.917368         1.96002        -1.12529    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.81726656     iterations=    10 aa     0.985719         1.84784        0.456688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05157153     iterations=    10 aa     0.691029       -0.539093        0.630940E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59481033     iterations=    16 aa      2.51119         1.82995       -0.331115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03343226     iterations=    13 aa     0.978849        0.535808       -0.892475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23715099     iterations=    16 aa     0.852621         1.16332        -2.01530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13796701     iterations=    16 aa      1.57306         2.09566       -0.976122    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.81726656     iterations=    13 aa     0.547459         2.07672        0.731551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25800395     iterations=    15 aa      1.88559       -0.676332        0.687106    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.81726656     iterations=    19 aa    -0.576887       -0.930858        0.554052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25800395     iterations=    11 aa      1.61472        -1.10357        0.355926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.33282300     iterations=    24 aa      1.66895        -2.26150         1.28619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05157153     iterations=    10 aa    -0.750263         2.20777       -0.568189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89137269     iterations=     9 aa      1.43301        0.238871        0.242297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89137269     iterations=     9 aa      1.44837       -0.101021E-01   -0.394679E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.81726656     iterations=    18 aa     -1.00503       -0.433230       -0.541956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83465514     iterations=     8 aa      1.03725         1.28273        -1.05946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80558947     iterations=    17 aa    -0.667757        -1.40324         1.53129    
guidesymopt> BEST orientation guidesym value     -21.81726656     for aa     0.9857193291         1.847843571        0.4566878634     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2041660     RMS=    0.7080884514E-02
guidesymcheck> mean and sd:         0.3899816260        0.3464988031 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.0100934801        2.0100934801       -3.1916974885
guidesymcheck> mean and sd:         0.3999260565        0.3505162295 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9404753838        3.9505688639       -3.1916974885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4684 E=    -119.525309657296     steps=  136 RMS= 0.71002E-02 Markov E=    -119.204166037667     t=      292.1
guidesymopt> initial guidesym value for identity orientation=    -20.37675873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27823594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69842295     iterations=     9 aa     0.824453         1.52772         1.31848    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27823594     iterations=    14 aa    -0.454969       -0.959337        0.551199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70204062     iterations=    21 aa     0.523581         1.73912       -0.939359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04396578     iterations=    10 aa     0.922887       -0.214283E-01     1.05466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70204062     iterations=    14 aa     0.436290         1.74855       -0.871653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78095969     iterations=     9 aa    -0.523748         1.88672         2.20802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70204062     iterations=    10 aa      1.54468       -0.457047         1.50143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78095969     iterations=     7 aa    -0.924108        -1.53275        0.928192    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04396578     iterations=    12 aa     0.554071       -0.697482       -0.580412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49104998     iterations=    29 aa     0.200640        0.385678E-01   -0.895326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04396578     iterations=    11 aa    -0.727629         2.24955       -0.687978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78540953     iterations=    22 aa    -0.830452        0.508054        0.217381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74338750     iterations=     9 aa      2.64269       -0.377350       -0.520941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44655499     iterations=     8 aa    -0.485795       -0.724148        -1.43341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91000099     iterations=    12 aa     0.828542         1.12022         2.04845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99404139     iterations=     8 aa    -0.953071        0.810695         2.40838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78095969     iterations=    17 aa     -1.73409        0.499246       -0.995726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95644145     iterations=     7 aa      1.25131        0.179181        -1.51350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66294290     iterations=     9 aa    -0.384646         1.47398        0.361023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82394360     iterations=    11 aa     -1.38762        -2.16875         1.71615    
guidesymopt> BEST orientation guidesym value     -21.27823594     for aa    -0.8250449969       -0.6504832455       -0.2830628392     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5253097     RMS=    0.7100227864E-02
guidesymcheck> mean and sd:         0.4175237525        0.2905630627 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4091391795        0.2847739317 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.3127765810        1.7892082989       -3.3437801352
      41        1.3239775962        2.1787405941       -3.4748964134
guidesymcheck> suggest replacing atom       41 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4685 E=     -119.0198464668 steps=   72 RMS= 0.66309E-02                               t=      292.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4686 E=     -118.1992835966 steps=   92 RMS= 0.71442E-02                               t=      292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4687 E=    -118.505799125465     steps=  149 RMS= 0.72866E-02 Markov E=    -119.525309657296     t=      292.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4688 E=    -118.679511610069     steps=  117 RMS= 0.58438E-02 Markov E=    -119.525309657296     t=      292.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4689 E=    -119.350708176359     steps=  130 RMS= 0.76733E-02 Markov E=    -119.525309657296     t=      292.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4690 E=    -119.551712977058     steps=   68 RMS= 0.68697E-02 Markov E=    -119.525309657296     t=      292.5
guidesymopt> initial guidesym value for identity orientation=    -20.41783585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58890884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83873251     iterations=    10 aa     0.478269         1.46765        -1.92472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81046191     iterations=     8 aa     -1.02749         1.64796        -1.87727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74851442     iterations=    16 aa      1.25906         2.94735        0.556912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74146530     iterations=    10 aa     0.493957        0.592034         1.21244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86215717     iterations=     9 aa     -1.37941         1.54835        -1.73218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64227163     iterations=    20 aa     -1.01973        0.420495         1.88341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84352130     iterations=     8 aa      1.08930       -0.387676E-01    0.615753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86215717     iterations=     5 aa    -0.124004        -1.99343         1.58739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90367300     iterations=    12 aa     0.584387        -2.14668       -0.568948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09094575     iterations=    16 aa     0.845058        0.889525         2.56070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74146530     iterations=     7 aa     0.452772       -0.862275        -2.50349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74851442     iterations=     7 aa     0.132172        0.434271        -2.26471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83873251     iterations=    12 aa      2.02383        0.874021         1.46867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98975045     iterations=    18 aa      1.07847        0.484980        -1.14026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81046191     iterations=    11 aa     0.176038        -2.42286        -2.35616    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68821118     iterations=     8 aa    -0.970461        -1.40322       -0.498297    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58890884     iterations=    15 aa     -1.01785       -0.376577       -0.870741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87217216     iterations=    11 aa      2.38404         1.16997         1.02688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72159721     iterations=     8 aa     -1.29733         1.02400        -2.00298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74146530     iterations=     8 aa     0.721816        0.640056E-01   -0.289523    
guidesymopt> BEST orientation guidesym value     -21.58890884     for aa     -1.017847975       -0.3765769627       -0.8707411020     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5517130     RMS=    0.6869726864E-02
guidesymcheck> mean and sd:         0.3815114014        0.2932892750 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3774678317        0.2879832726 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4691 E=    -119.257761979828     steps=   87 RMS= 0.74539E-02 Markov E=    -119.551712977058     t=      292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4692 E=    -119.549194254131     steps=   65 RMS= 0.69409E-02 Markov E=    -119.551712977058     t=      292.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4693 E=    -119.757083650656     steps=  132 RMS= 0.71089E-02 Markov E=    -119.549194254131     t=      292.7
guidesymopt> initial guidesym value for identity orientation=    -20.32074178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92857731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89848267     iterations=    11 aa     -1.40298        0.102172       -0.633023    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02475889     iterations=    10 aa      1.57230         2.26225        -1.39178    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02475889     iterations=    13 aa     -1.61302         1.50491       -0.919263E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91579394     iterations=     9 aa     0.881020        -1.76998        -1.84167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94802604     iterations=     7 aa     0.376990        0.374185        -3.02914    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02475889     iterations=    20 aa     0.149459        -1.01539        -1.39161    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22691145     iterations=    13 aa    -0.783628        0.598125        0.171177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60984730     iterations=     8 aa     0.991203        -1.04514        0.838127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77083075     iterations=     8 aa     0.797070E-02    -1.36216        -2.04725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02475889     iterations=    19 aa    -0.456247        -1.13967        -2.32592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81619119     iterations=     8 aa      1.19644        0.344024        -1.80118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59558313     iterations=    13 aa     0.147372       -0.317150        -2.15480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53309305     iterations=     7 aa     -1.31263        -2.13899       -0.433008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81619119     iterations=    13 aa     0.374786        -2.09694        0.550175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83900934     iterations=    14 aa     -1.41823       -0.521237        -3.17566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68535630     iterations=    11 aa     -1.86329        0.785279         2.13963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77792569     iterations=    11 aa    -0.862226        0.677322       -0.540211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08992354     iterations=    10 aa      1.79617         1.18662       -0.257072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08992354     iterations=    14 aa      1.60163         1.42391       -0.906218E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77792569     iterations=     6 aa    -0.645454        -1.42794         2.60560    
guidesymopt> BEST orientation guidesym value     -21.22691145     for aa    -0.7836284896        0.5981252821        0.1711774109     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7570837     RMS=    0.7108908280E-02
guidesymcheck> mean and sd:         0.4518711331        0.3016948373 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4799214315        0.3723389984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.1118816818        2.8553460262       -3.0243408962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4694 E=    -119.758509553223     steps=   68 RMS= 0.70542E-02 Markov E=    -119.757083650656     t=      292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4695 E=    -118.961574955239     steps=  126 RMS= 0.56597E-02 Markov E=    -119.758509553223     t=      292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4696 E=    -120.076296975861     steps=  132 RMS= 0.78129E-02 Markov E=    -119.758509553223     t=      292.9
guidesymopt> initial guidesym value for identity orientation=    -20.31080105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00920423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51841341     iterations=     7 aa     0.338890E-01    0.951438        0.315198    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00920423     iterations=    10 aa      1.62915         1.38109       -0.149960    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00920423     iterations=    14 aa    -0.311147       -0.992228        0.795407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82708385     iterations=    13 aa     0.999347       -0.412090        0.723468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89758899     iterations=    10 aa     0.583444        0.640055        0.425621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89758899     iterations=    17 aa     0.466996        0.748336        0.764635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49576345     iterations=     9 aa     0.185425       -0.487378       -0.271245    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29969577     iterations=    17 aa     0.942314         1.11797        -2.67998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00920423     iterations=    11 aa     -1.10683       -0.649848E-01    -1.39983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89758899     iterations=     8 aa     0.480588        0.737017        0.727435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74523778     iterations=    12 aa     -1.04363       -0.338466       -0.428170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62503660     iterations=    16 aa      1.30854         2.63831        0.179874E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69398213     iterations=    12 aa     0.619803         1.75593         1.56800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59690765     iterations=    17 aa      1.30762         1.05605       -0.545902E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00920423     iterations=    17 aa    -0.280443        -1.00625        0.853561    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29969577     iterations=    19 aa     0.700851         1.15650        -2.42933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51841341     iterations=    10 aa     -2.49751       -0.422324        -1.20931    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29969577     iterations=    24 aa      1.08283        -1.87325       -0.343687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69398213     iterations=    10 aa     -1.55042        0.838707E-01   -0.372690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55205521     iterations=     7 aa      1.95671       -0.862047E-01     1.38185    
guidesymopt> BEST orientation guidesym value     -21.29969577     for aa     0.9423137454         1.117972834        -2.679975109     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0762970     RMS=    0.7812937268E-02
guidesymcheck> mean and sd:         0.4042241970        0.3063750121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4227731629        0.3478295853 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4697 E=    -119.251492546390     steps=   94 RMS= 0.75212E-02 Markov E=    -120.076296975861     t=      293.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4698 E=    -119.864052637269     steps=   65 RMS= 0.56022E-02 Markov E=    -120.076296975861     t=      293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4699 E=    -119.595081111289     steps=   76 RMS= 0.67920E-02 Markov E=    -120.076296975861     t=      293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4700 E=    -120.518962638833     steps=  152 RMS= 0.63315E-02 Markov E=    -120.076296975861     t=      293.2
guidesymopt> initial guidesym value for identity orientation=    -20.33013805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12853376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62622996     iterations=    15 aa    -0.510700         2.19871         1.45080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66832721     iterations=    15 aa    -0.808954         1.90428       -0.381310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44933254     iterations=     8 aa    -0.129579        0.427279E-01   -0.587108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07520909     iterations=     9 aa      2.28918        -1.05993        -1.33423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82749209     iterations=    13 aa     -1.57769        -1.64162        0.205460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82749209     iterations=    16 aa     0.715133        0.500859        0.675602E-03
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44933254     iterations=     8 aa    -0.131509        0.330229E-01   -0.442341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66832721     iterations=    13 aa     -2.04009        0.595192        0.707264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58881978     iterations=     7 aa     0.389327        -2.13695        -2.28636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82749209     iterations=    15 aa     0.384575        -2.52130         1.06665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22296113     iterations=    12 aa      2.03996         1.61019        0.451780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07520909     iterations=     9 aa     0.670335        -1.12870         2.26441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57024978     iterations=     9 aa     -1.16714       -0.907784         1.80898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88657978     iterations=     9 aa     0.881912E-02     1.04300         1.38096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65843245     iterations=    12 aa     0.867242       -0.493885        0.338459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07520909     iterations=    10 aa     0.314748         2.18839        0.682487    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65843245     iterations=    16 aa      1.09948        0.152099         1.52591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66832721     iterations=     9 aa    -0.843229        -1.18083        -2.31244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31839792     iterations=     9 aa     0.591779E-01   -0.797483E-01    -1.28630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58881978     iterations=    14 aa     0.490065         1.73904         1.70144    
guidesymopt> BEST orientation guidesym value     -21.12853376     for aa     0.8734168834E-01     1.120155050        -1.594099286     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5189626     RMS=    0.6331494027E-02
guidesymcheck> mean and sd:         0.4027815629        0.2794698453 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4306561283        0.3130016875 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4701 E=    -120.614546504728     steps=   87 RMS= 0.75531E-02 Markov E=    -120.518962638833     t=      293.3
guidesymopt> initial guidesym value for identity orientation=    -20.15504405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78557649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11883038     iterations=    12 aa     -1.01902         1.06956        -2.02204    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78557649     iterations=    10 aa     -1.83145        -1.23463       -0.215059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80768207     iterations=    18 aa     0.390773         1.14441        -2.00638    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80768207     iterations=    24 aa    -0.725748        0.675437        0.687890E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13531583     iterations=    10 aa     0.107517       -0.796641       -0.671066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16371149     iterations=    10 aa    -0.634538         2.05179        -2.01960    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61527866     iterations=    29 aa     0.546245       -0.930152       -0.655211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01907115     iterations=    12 aa     0.823309         1.40327        0.483943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21652916     iterations=    19 aa    -0.234721        0.110943        -2.99485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00925181     iterations=    15 aa    -0.616854       -0.732630        0.939518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75180801     iterations=    14 aa      2.25782        0.312862       -0.853522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21511418     iterations=     8 aa    -0.110424       -0.166944         1.66406    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80768207     iterations=    17 aa     -1.00952        -1.21008         2.90277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21596880     iterations=     8 aa     0.124278        0.128019         2.91985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21596880     iterations=     9 aa    -0.364133E-01   -0.148391        -2.29498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59267751     iterations=    18 aa    -0.120918E-01     1.25780         1.74864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29578577     iterations=    14 aa     -2.27551       -0.132925         1.46682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75180801     iterations=    14 aa     0.644858        -1.08466         2.17092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11362926     iterations=     7 aa     0.745606        -2.12778        -1.88053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01907115     iterations=    15 aa    -0.304392        -1.60198         1.02960    
guidesymopt> BEST orientation guidesym value     -20.80768207     for aa     -1.009517275        -1.210083584         2.902769386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6145465     RMS=    0.7553068238E-02
guidesymcheck> mean and sd:         0.4118895499        0.2512541798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4364023245        0.2920884371 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4829593342        1.7487953347       -3.6135342359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4702 E=    -119.634910660042     steps=   81 RMS= 0.55502E-02 Markov E=    -120.614546504728     t=      293.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4703 E=    -119.658965626810     steps=   99 RMS= 0.72354E-02 Markov E=    -120.614546504728     t=      293.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4704 E=    -120.631028858591     steps=   60 RMS= 0.63421E-02 Markov E=    -120.614546504728     t=      293.4
guidesymopt> initial guidesym value for identity orientation=    -20.15074302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78197083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03568689     iterations=    15 aa      2.25281       -0.883613        0.916321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14171644     iterations=    14 aa      2.56552         1.39139        -1.19652    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66036164     iterations=    13 aa     0.838374       -0.642717        0.248908E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66036164     iterations=    14 aa     0.987755       -0.408289        0.498906    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81843008     iterations=    14 aa      1.16293        -1.82010       -0.238897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72028202     iterations=     9 aa      1.96394        0.977898       -0.498274    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81843008     iterations=    23 aa    -0.844095        0.535405        0.423201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22713724     iterations=     9 aa      1.31726        0.478857        0.932610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66036164     iterations=    19 aa     0.258817        -1.10340        -1.21016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22939179     iterations=    10 aa      1.29939        -1.34721       -0.671825    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81843008     iterations=    15 aa    -0.551356        0.830441       -0.345421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66036164     iterations=    13 aa     0.893461       -0.566773        0.185554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19395462     iterations=    10 aa     -2.08606         2.20121       -0.238695E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16106341     iterations=     9 aa     -1.73171       -0.806217         2.27812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13098087     iterations=     9 aa    -0.474894        -1.95160         1.70504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78197083     iterations=    20 aa     -1.07193        -1.93478        0.285228    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13042147     iterations=     6 aa     0.781114        -2.14823        -1.79624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10188694     iterations=     9 aa    -0.887955         1.77320         1.17113    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81843008     iterations=    18 aa     -3.21973       -0.747662        -1.52694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66036164     iterations=    15 aa     0.680385       -0.817339       -0.377779    
guidesymopt> BEST orientation guidesym value     -20.81843008     for aa    -0.5513558570        0.8304405520       -0.3454212024     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6310289     RMS=    0.6342097317E-02
guidesymcheck> mean and sd:         0.4149057171        0.2603124088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4253861421        0.2727684970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.3705724426        1.6244701322       -3.6659155177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4705 E=    -120.631308114534     steps=   62 RMS= 0.55399E-02 Markov E=    -120.631028858591     t=      293.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4706 E=    -120.300143966760     steps=   87 RMS= 0.46803E-02 Markov E=    -120.631308114534     t=      293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4707 E=    -120.673275281141     steps=   84 RMS= 0.77425E-02 Markov E=    -120.631308114534     t=      293.6
guidesymopt> initial guidesym value for identity orientation=    -20.25333635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27849005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16665090     iterations=     8 aa    -0.866604        -1.67660        -1.15835    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83952375     iterations=    11 aa      1.56159        -1.42547        0.331833E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86003365     iterations=    13 aa      2.16589       -0.906769        0.221593    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86003365     iterations=    15 aa    -0.666762        0.449926        0.503654E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86003365     iterations=    13 aa    -0.696844        0.403891        0.179551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66235138     iterations=    12 aa     -1.15287         1.77550       -0.379812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30700082     iterations=    36 aa      2.17865        -2.43546        0.792019E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05768392     iterations=     6 aa     0.328485        0.435604       -0.497630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66235138     iterations=    10 aa     0.789345       -0.689020       -0.700160E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66235138     iterations=    15 aa     -2.16203        -1.05233         1.25722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15413217     iterations=    13 aa    -0.263430         1.33940        0.484526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75509710     iterations=    12 aa     -1.11571        0.107541        -1.78577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07024676     iterations=    13 aa     0.222014        0.484013        -1.66194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64361771     iterations=     9 aa     0.605807        0.663709       -0.705835E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75509710     iterations=    14 aa    -0.376500         2.31670        0.917563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16665090     iterations=    11 aa      1.95656       -0.396044         1.46161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66235138     iterations=    13 aa     0.622108       -0.856793       -0.477915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66235138     iterations=     6 aa    -0.757846E-01     2.26700       -0.991419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07024676     iterations=    15 aa      2.87868        0.813891        0.711796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26103531     iterations=    10 aa      1.23608       -0.205945E-01    0.636700    
guidesymopt> BEST orientation guidesym value     -20.86003365     for aa    -0.6667622222        0.4499257860        0.5036542266E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6732753     RMS=    0.7742468733E-02
guidesymcheck> mean and sd:         0.4666364904        0.3737753618 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4535092108        0.3455587871 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4708 E=    -120.028088031109     steps=   77 RMS= 0.79912E-02 Markov E=    -120.673275281141     t=      293.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4709 E=    -120.722036746418     steps=   62 RMS= 0.73613E-02 Markov E=    -120.673275281141     t=      293.7
guidesymopt> initial guidesym value for identity orientation=    -20.35657755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77366605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36974466     iterations=     6 aa     -2.46145        -1.95752       -0.674078E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92506677     iterations=     7 aa     -1.76715        0.683336        -1.86193    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33418606     iterations=    12 aa     0.997212       -0.687658       -0.209527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06082106     iterations=    12 aa      1.81582        0.496631       -0.456243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47715735     iterations=    12 aa     -1.22073         3.11027        -1.47150    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97434660     iterations=    12 aa      2.36158        0.987630        0.900794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23432243     iterations=     7 aa     0.163289       -0.396562        -2.14915    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97434660     iterations=    11 aa     -2.16532        -2.13963        -1.25575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44437691     iterations=    11 aa    -0.327648        -1.59461       -0.474853    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97434660     iterations=     9 aa     0.636529        -2.37131       -0.675836    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26955813     iterations=     9 aa     0.909527         1.53572       -0.654894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41194017     iterations=    16 aa     -2.80834       -0.592791       -0.370733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20599706     iterations=    11 aa      1.58146         1.21259         1.28137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08358023     iterations=    16 aa      1.75242        0.313418        0.887294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12247485     iterations=     8 aa     0.230439        -1.22755        -2.52809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47715735     iterations=    15 aa     0.369822        0.901107        0.430538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71127606     iterations=    15 aa     0.495002       -0.948467       -0.548881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32166090     iterations=    10 aa    -0.572359        -1.96045         1.69019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47715735     iterations=    10 aa     -2.36537       -0.962634E-01   -0.977449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71127606     iterations=    12 aa    -0.229221E-01     2.22766       -0.907108    
guidesymopt> BEST orientation guidesym value     -20.97434660     for aa     0.6365288482        -2.371312954       -0.6758355809     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7220367     RMS=    0.7361283679E-02
guidesymcheck> mean and sd:         0.4620858460        0.3935228314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6540167875        1.6540167875       -3.2660707547
guidesymcheck> mean and sd:         0.4687379816        0.4127246325 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8614134531        2.8121264837       -3.9200218475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4710 E=    -120.334262001320     steps=   79 RMS= 0.57570E-02 Markov E=    -120.722036746418     t=      293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4711 E=    -120.092624229738     steps=   82 RMS= 0.72400E-02 Markov E=    -120.722036746418     t=      293.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4712 E=    -119.508507476108     steps=   89 RMS= 0.57408E-02 Markov E=    -120.722036746418     t=      293.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4713 E=    -120.800432422983     steps=   54 RMS= 0.74139E-02 Markov E=    -120.722036746418     t=      293.9
guidesymopt> initial guidesym value for identity orientation=    -20.30946979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79330646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21095469     iterations=    15 aa     0.744638         1.26411       -0.743986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19285796     iterations=    12 aa     -1.51178        -2.53592        0.457496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33829239     iterations=     9 aa     -1.65039        0.321052         1.73678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16068085     iterations=     8 aa     -1.25005        0.563215       -0.293340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25158620     iterations=    11 aa      2.20807        0.163866         2.58100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19335924     iterations=    19 aa     -1.32417       -0.394480       -0.288521E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72095479     iterations=    23 aa     0.483828       -0.966495       -0.612379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32107174     iterations=    20 aa    -0.279408E-01    0.410489E-01   -0.874171    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36105841     iterations=     8 aa     0.315283        0.186927       -0.919593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72095479     iterations=    11 aa      1.98914         1.89412        -1.61132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59613076     iterations=    13 aa      2.46160       -0.528972        -1.09364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72095479     iterations=    11 aa     0.964765       -0.479398        0.553353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46143791     iterations=     8 aa     0.296364        -2.25686        0.868804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10524578     iterations=    12 aa     -1.78353       -0.473122         1.60296    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97416807     iterations=    13 aa      1.97190         1.96866         1.12053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41165365     iterations=    16 aa      1.70462       -0.773407         1.54502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31777659     iterations=    18 aa    -0.476952       -0.778043       -0.519002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41165365     iterations=    19 aa     -2.08982       -0.387328E-01     2.17649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59613076     iterations=    14 aa      2.44704       -0.815059        -1.17550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59613076     iterations=    21 aa      1.08152         1.96493        0.190597    
guidesymopt> BEST orientation guidesym value     -20.97416807     for aa      1.971898031         1.968656991         1.120526451     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8004324     RMS=    0.7413935361E-02
guidesymcheck> mean and sd:         0.4453600172        0.3680742488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6565472320        1.6565472320       -3.3149122857
guidesymcheck> mean and sd:         0.4771517250        0.4294175024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9195446900        2.7107975356       -3.9199315163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4714 E=    -120.810457981950     steps=   76 RMS= 0.73717E-02 Markov E=    -120.800432422983     t=      294.0
guidesymopt> initial guidesym value for identity orientation=    -20.29769290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78750105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94217077     iterations=     7 aa      2.27151        -1.66802       -0.547932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42111054     iterations=     9 aa     -2.24120       -0.418779       -0.827227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15623936     iterations=     9 aa     -1.30690       -0.438311        0.252964E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53384638     iterations=    11 aa     0.944675       -0.915101         2.65691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78750105     iterations=    12 aa      2.26643        0.135288         1.04241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42111054     iterations=    19 aa     0.613759        0.774513       -0.424233E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36645288     iterations=    15 aa    -0.932090        -2.63166        0.116420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17275174     iterations=    10 aa     -2.50364        0.525205        0.786081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71545659     iterations=    11 aa      1.13615         1.04780         2.62204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53384638     iterations=    11 aa      1.83627         1.29081       -0.313277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53384638     iterations=    11 aa     0.186412         2.29703        0.631478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25893420     iterations=    17 aa     0.831946       -0.463522        -1.80869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32797265     iterations=    15 aa    -0.116330E-01    0.649326E-01    -1.01906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53384638     iterations=    17 aa    -0.993402       -0.141573        -1.40096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15623936     iterations=     8 aa    -0.484484        -1.49627         1.55166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71545659     iterations=    13 aa     -2.23292       -0.853975         1.27496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30807699     iterations=    10 aa     -1.43522         1.10799        -1.07914    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95772831     iterations=    14 aa      1.43900        -1.88344       -0.304486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53384638     iterations=    14 aa      1.81855         1.31295       -0.299660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78750105     iterations=     9 aa      1.35884        -1.57381       -0.259917E-01
guidesymopt> BEST orientation guidesym value     -20.95772831     for aa      1.438999241        -1.883436993       -0.3044862730     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8104580     RMS=    0.7371696693E-02
guidesymcheck> mean and sd:         0.4586533550        0.3829431141 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.6358947621        1.6358947621       -3.2337480389
      15        1.6747708494        1.6747708494       -3.3107563406
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4715 E=     -120.2645675294 steps=   87 RMS= 0.66773E-02                               t=      294.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4716 E=     -119.8736572786 steps=   79 RMS= 0.63589E-02                               t=      294.1
guidesymcheck> mean and sd:         0.4771145807        0.4195999784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8491625117        2.6610786142       -3.8891333088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4717 E=    -119.122891139234     steps=  100 RMS= 0.77166E-02 Markov E=    -120.810457981950     t=      294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4718 E=    -119.747508333838     steps=   98 RMS= 0.77105E-02 Markov E=    -120.810457981950     t=      294.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4719 E=    -120.157992558859     steps=  119 RMS= 0.64388E-02 Markov E=    -120.810457981950     t=      294.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4720 E=    -120.827394595932     steps=   66 RMS= 0.65530E-02 Markov E=    -120.810457981950     t=      294.4
guidesymopt> initial guidesym value for identity orientation=    -20.15994876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59702227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22317504     iterations=    14 aa    -0.871705E-01    0.566863E-01    0.685667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37138248     iterations=     9 aa      1.07740        0.167094        -1.45625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25666086     iterations=     8 aa     0.415440       -0.861710         1.32310    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59702227     iterations=    11 aa     -2.18419        -1.05506         1.32580    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59702227     iterations=    11 aa     0.684892       -0.817301       -0.237330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48072419     iterations=    11 aa     -1.24483         2.19000         1.13893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07874416     iterations=    12 aa    -0.205115       -0.636314        0.383217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16755835     iterations=    10 aa     -1.00602         2.19716       -0.183783E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76578485     iterations=    12 aa    -0.466270        0.958955       -0.541686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34230965     iterations=     7 aa     0.432957       -0.226470E-01    -2.07684    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88929135     iterations=     9 aa    -0.262024        0.816829        -1.24609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76578485     iterations=    15 aa     -1.05303        0.312795        0.957274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48072419     iterations=    18 aa      1.83195        -2.48927        -1.46364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29811191     iterations=     6 aa      1.44279        0.120397        0.173542E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59702227     iterations=    15 aa     -2.24384       -0.513294         1.11459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31477191     iterations=    13 aa     -1.22922        -1.63877        0.236509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76578485     iterations=    13 aa    -0.804756        0.680491        0.212058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06759403     iterations=    10 aa    -0.927446         1.54966        -2.11518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21528058     iterations=     8 aa     0.825421        0.209748       -0.391377    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88929135     iterations=    11 aa    -0.716217        0.360288        0.252746    
guidesymopt> BEST orientation guidesym value     -20.88929135     for aa    -0.7162172653        0.3602877292        0.2527459407     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8273946     RMS=    0.6553037672E-02
guidesymcheck> mean and sd:         0.5057749171        0.4438150950 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9053546313        1.9053546313       -3.9062435595
guidesymcheck> mean and sd:         0.4700489264        0.3795087872 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6149913402        2.5935018314       -3.2257851838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4721 E=    -120.568644212546     steps=   65 RMS= 0.70676E-02 Markov E=    -120.827394595932     t=      294.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4722 E=    -120.088092203178     steps=  114 RMS= 0.53261E-02 Markov E=    -120.827394595932     t=      294.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4723 E=    -119.844681307355     steps=   94 RMS= 0.78199E-02 Markov E=    -120.827394595932     t=      294.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4724 E=    -120.589464816071     steps=   70 RMS= 0.76862E-02 Markov E=    -120.827394595932     t=      294.6
guidesymopt> initial guidesym value for identity orientation=    -19.94291597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58424139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87799958     iterations=     6 aa      1.81479       -0.475076E-01   -0.553165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45346019     iterations=    14 aa     0.508351        -2.29478        0.918280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75576821     iterations=     8 aa    -0.588004         1.33271        -1.78134    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89164029     iterations=    13 aa    -0.227605        -2.54779       -0.949217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45346019     iterations=    17 aa     -2.30848       -0.320826       -0.869148    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89164029     iterations=    15 aa      2.34061         1.06707        0.971666    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89164029     iterations=    11 aa    -0.877516       -0.544728         2.21050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25515536     iterations=    10 aa      1.19890        0.999147         1.00552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24485477     iterations=    11 aa     -1.52278         1.26271         1.42849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49014265     iterations=    10 aa      1.74299        -1.16169        0.309041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15865253     iterations=    15 aa      2.36969        0.699491        -1.00547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25515536     iterations=    14 aa      1.46006       -0.309737       -0.449247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65567187     iterations=    12 aa     -2.17320        0.338737        0.493574    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89164029     iterations=     9 aa      2.36882       -0.259931        0.514799    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89164029     iterations=    14 aa      1.78025        -1.49532       -0.677391E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24485477     iterations=     9 aa    -0.527075         1.69374        0.637095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07582411     iterations=     9 aa     0.566843        0.891079        -1.49606    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89164029     iterations=     9 aa    -0.462241        0.694147       -0.663682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58424139     iterations=    12 aa     -2.16931        0.425238        0.742349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23016498     iterations=    20 aa     0.840114       -0.700009E-01    -1.01849    
guidesymopt> BEST orientation guidesym value     -20.89164029     for aa    -0.8775162122       -0.5447284030         2.210500985     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5894648     RMS=    0.7686213676E-02
guidesymcheck> mean and sd:         0.4717809905        0.4346761529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.2605411081        2.2605411081       -3.5382530177
guidesymcheck> mean and sd:         0.4465250929        0.4013084000 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4725 E=    -119.922766176167     steps=   61 RMS= 0.42002E-02 Markov E=    -120.589464816071     t=      294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4726 E=    -119.313550395133     steps=   66 RMS= 0.60278E-02 Markov E=    -120.589464816071     t=      294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4727 E=    -120.630054783768     steps=   65 RMS= 0.78202E-02 Markov E=    -120.589464816071     t=      294.7
guidesymopt> initial guidesym value for identity orientation=    -19.80992299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10704083    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04832727     iterations=    10 aa    -0.633542        0.549225       -0.129268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18016696     iterations=    11 aa      1.32512        -2.37472        -1.23722    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04832727     iterations=    20 aa      1.35928        0.880181        -3.41550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87795288     iterations=     8 aa     0.250826E-01    -1.02579       -0.274180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18764006     iterations=    11 aa     -1.62311        -2.31246        0.406387E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10704083     iterations=    13 aa      1.03730         2.52353       -0.970395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05174427     iterations=     8 aa     0.635586        0.268965         1.35174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84413637     iterations=     8 aa    -0.549351         1.89753         1.85783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67369157     iterations=    17 aa      2.26622       -0.630024E-01    0.977193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18764006     iterations=    10 aa      2.01007        -2.30196        0.483479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28667135     iterations=    14 aa      2.53649        -1.44902         1.49186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46408317     iterations=    20 aa      2.49982         1.56511        -1.61369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91873603     iterations=    14 aa     -1.20878        0.765507        -1.13271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28686990     iterations=    11 aa     -1.18499         1.14834         1.08247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32771747     iterations=    21 aa      1.78584        -2.30039        -1.31079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48406167     iterations=     8 aa     0.259368        -1.02810        -1.38912    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17143623     iterations=    15 aa    -0.775083        -2.35119        0.780561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17143623     iterations=    10 aa     0.823941        0.813274E-01   -0.627831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28667135     iterations=    21 aa      1.08031        0.173313E-01    -1.61777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67369157     iterations=    20 aa     0.383493        -2.12520       -0.614284    
guidesymopt> BEST orientation guidesym value     -21.04832727     for aa    -0.6335423661        0.5492254940       -0.1292676938     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6300548     RMS=    0.7820246842E-02
guidesymcheck> mean and sd:         0.4531128243        0.4171891867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9475580893        1.9475580893       -3.7661896947
guidesymcheck> mean and sd:         0.4230125355        0.3462576995 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4728 E=    -120.630225667612     steps=   59 RMS= 0.60336E-02 Markov E=    -120.630054783768     t=      294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4729 E=    -118.796957524388     steps=  147 RMS= 0.66262E-02 Markov E=    -120.630225667612     t=      294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4730 E=    -120.005443045156     steps=  128 RMS= 0.47616E-02 Markov E=    -120.630225667612     t=      295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4731 E=    -119.558557386242     steps=   95 RMS= 0.62323E-02 Markov E=    -120.630225667612     t=      295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4732 E=    -120.492780934266     steps=   63 RMS= 0.69112E-02 Markov E=    -120.630225667612     t=      295.1
guidesymopt> initial guidesym value for identity orientation=    -19.98222925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65992476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98932054     iterations=    10 aa     0.710366         1.06876       -0.702738    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65992476     iterations=    10 aa     0.656493        0.785057       -0.180373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88334364     iterations=     7 aa     -1.20364         1.13988        -1.83180    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65992476     iterations=     9 aa      1.95431        -1.76081         1.46099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25911716     iterations=     8 aa      2.65672       -0.138612        -1.25392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25911716     iterations=     9 aa     0.643430         2.14519       -0.815937E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96950315     iterations=    10 aa    -0.763166        0.356391        0.335702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99110780     iterations=    11 aa    -0.741746E-02    0.478794       -0.673403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10455836     iterations=    12 aa     -1.92848        0.365873         1.88125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00495889     iterations=     8 aa     -2.39697        0.756022       -0.183850E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88334364     iterations=     8 aa      1.41607        -1.60966        -1.65013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87278440     iterations=     7 aa     -1.63457         1.44712        0.750484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51848079     iterations=    17 aa    -0.390856         2.20379       -0.735358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65992476     iterations=     7 aa    -0.839355         1.03313         2.27478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39648745     iterations=     9 aa      1.87646         1.17807       -0.469375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65992476     iterations=    12 aa     -2.37153        0.150368        -1.14648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93457049     iterations=    11 aa     -1.82526        -1.01973        -2.01834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65992476     iterations=    10 aa      2.29894        -1.51484         1.54313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03014009     iterations=    14 aa      2.47262        -1.87626       -0.756371E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51848079     iterations=    14 aa     -2.30452       -0.316137        0.983877    
guidesymopt> BEST orientation guidesym value     -20.96950315     for aa    -0.7631656506        0.3563910533        0.3357019593     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4927809     RMS=    0.6911232052E-02
guidesymcheck> mean and sd:         0.4479744416        0.3740094887 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4386439288        0.3715685291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5775211590        2.7232480833       -3.6546209380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4733 E=    -120.642220307417     steps=  149 RMS= 0.58529E-02 Markov E=    -120.492780934266     t=      295.2
guidesymopt> initial guidesym value for identity orientation=    -19.82060393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57515470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25413360     iterations=    25 aa      2.77665        -1.20911         1.49608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21315258     iterations=    10 aa     -2.27633         1.10811        -1.57226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25413360     iterations=     9 aa     0.548530        0.770653        0.997121E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25413360     iterations=    11 aa     -1.79800        -1.29051       -0.308166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73039423     iterations=     7 aa     0.409588E-02    0.504648         1.47742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84717727     iterations=    10 aa    -0.421482        -3.09635       -0.712150E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88949108     iterations=     9 aa      1.88463        0.168689        0.660883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02836374     iterations=    11 aa      1.01944        -1.92118        -1.69751    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66104702     iterations=    10 aa      2.33425       -0.382975        0.508251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02836374     iterations=    17 aa      1.59816        -1.03738        -1.07250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13145357     iterations=    13 aa     -2.22526        -1.01237         1.71730    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25413360     iterations=    22 aa    -0.433284E-01     1.02438         1.31404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88952206     iterations=    11 aa      1.49114       -0.362651        0.643842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39536347     iterations=    17 aa      2.43308       -0.463575       -0.930714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11883897     iterations=    14 aa    -0.637914E-01    -1.22830       -0.703105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39536347     iterations=    13 aa    -0.996097        0.355191        -2.03761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21315258     iterations=    10 aa     0.925442        -2.07755         1.22073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24811519     iterations=    14 aa     0.503517E-01    -2.33499        0.901087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39536347     iterations=    19 aa      2.41875       -0.128237       -0.813524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76196600     iterations=     7 aa      2.13644         1.30009        -1.24137    
guidesymopt> BEST orientation guidesym value     -20.66104702     for aa      2.334246409       -0.3829746091        0.5082508556     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6422203     RMS=    0.5852899479E-02
guidesymcheck> mean and sd:         0.4275922867        0.3505284129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0092690362        2.0092690362       -3.6217095118
guidesymcheck> mean and sd:         0.4429868748        0.3470873594 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4734 E=    -118.315121594709     steps=   99 RMS= 0.72436E-02 Markov E=    -120.642220307417     t=      295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4735 E=    -120.315889506372     steps=   58 RMS= 0.72161E-02 Markov E=    -120.642220307417     t=      295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4736 E=    -119.276337601759     steps=   79 RMS= 0.75115E-02 Markov E=    -120.642220307417     t=      295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4737 E=    -120.506967029705     steps=   95 RMS= 0.61388E-02 Markov E=    -120.642220307417     t=      295.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4738 E=    -120.815047091549     steps=   90 RMS= 0.73839E-02 Markov E=    -120.642220307417     t=      295.4
guidesymopt> initial guidesym value for identity orientation=    -19.69723755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93728683    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53718634     iterations=    15 aa    -0.727417        -1.23625        -2.71933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85294253     iterations=    11 aa    -0.606066         1.37755        -1.57889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27642886     iterations=     7 aa     0.261678        0.972263        0.738896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74885955     iterations=     8 aa     -1.57740         1.93024       -0.602006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12335505     iterations=    10 aa    -0.774104       -0.651493       -0.499401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22538978     iterations=    11 aa    -0.399388       -0.783283        0.609238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27642886     iterations=    10 aa      1.08220        0.108539        -1.46681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22538978     iterations=    14 aa    -0.540366       -0.677601        0.231874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12335505     iterations=    16 aa      1.78794         1.23405       -0.427619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70293903     iterations=     7 aa     -1.29714       -0.429778        -2.49611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91895515     iterations=     8 aa     -2.44060        -1.41684        0.945627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22538978     iterations=    20 aa    -0.478982       -0.727370        0.402002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27642886     iterations=    13 aa     -1.26517        -1.75110        0.464832E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85294253     iterations=     8 aa     -1.00897        -1.20112         1.78941    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53718634     iterations=    11 aa     0.576496       -0.807887       -0.700524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75165624     iterations=    11 aa     0.339271E-02    -3.30582        0.304329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72879072     iterations=     6 aa     0.532614       -0.520660E-01    -1.87792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22538978     iterations=     7 aa      2.40856       -0.881216        -1.06749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22538978     iterations=    26 aa     -2.00776         2.03226         1.31809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75594734     iterations=    13 aa    -0.568147        -1.88742         1.11624    
guidesymopt> BEST orientation guidesym value     -20.53718634     for aa    -0.7274170423        -1.236250171        -2.719329323     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8150471     RMS=    0.7383912167E-02
guidesymcheck> mean and sd:         0.4971628471        0.4149637795 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4817250503        0.3963656336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7724996596        3.0569394470       -3.1235973813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4739 E=    -120.425557973172     steps=  100 RMS= 0.72878E-02 Markov E=    -120.815047091549     t=      295.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4740 E=    -120.383617254444     steps=   71 RMS= 0.71068E-02 Markov E=    -120.815047091549     t=      295.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4741 E=    -119.653916464691     steps=  108 RMS= 0.65728E-02 Markov E=    -120.815047091549     t=      295.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4742 E=    -120.556151232116     steps=   63 RMS= 0.73406E-02 Markov E=    -120.815047091549     t=      295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4743 E=    -119.465822966390     steps=   73 RMS= 0.66326E-02 Markov E=    -120.815047091549     t=      295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4744 E=    -120.729958332289     steps=   75 RMS= 0.62670E-02 Markov E=    -120.815047091549     t=      295.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.87695475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85022089    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24497022     iterations=     7 aa      1.05869        0.763504E-01    -1.50843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21138701     iterations=    13 aa     -1.58123         1.96238         1.34729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27177674     iterations=    15 aa      1.08278       -0.912626         3.05926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27177674     iterations=    16 aa     0.428621         2.33385        0.655110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27177674     iterations=    14 aa     0.470213E-02   -0.962554         1.54904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27177674     iterations=    14 aa     -1.66447         2.22673         1.26993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81821565     iterations=    12 aa     0.372630E-01     1.82057        -1.31886    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85022089     iterations=    13 aa    -0.317979        0.807590        -1.01848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89002344     iterations=     6 aa     0.844662        -1.60135        -2.50525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65062420     iterations=     7 aa    -0.355056       -0.155971        0.329839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98633153     iterations=     8 aa      1.79866       -0.242070       -0.388924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22455420     iterations=    13 aa      1.06851        0.800409E-02    -1.35810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22455420     iterations=    15 aa    -0.269888        -2.25958        0.781551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04258934     iterations=    18 aa    -0.103493         1.51693       -0.113973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89949662     iterations=     7 aa     -2.42975        -1.29179       -0.209755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21138701     iterations=    15 aa     0.600614        -1.08272         1.97999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95515560     iterations=     8 aa      1.45765        0.216623        0.194711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04258934     iterations=    12 aa    -0.709415        -1.53963       -0.870492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27177674     iterations=    24 aa    -0.537851       -0.676466        0.290415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88924861     iterations=    11 aa      1.58533       -0.928528       -0.470857    
guidesymopt> BEST orientation guidesym value     -20.85022089     for aa    -0.3179785809        0.8075902285        -1.018480722     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7299583     RMS=    0.6266976956E-02
guidesymcheck> mean and sd:         0.4197519395        0.3462319477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4203384513        0.3466842832 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4745 E=    -119.237389121929     steps=   70 RMS= 0.79925E-02 Markov E=    -120.729958332289     t=      295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4746 E=    -119.729410189712     steps=   72 RMS= 0.58797E-02 Markov E=    -120.729958332289     t=      295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4747 E=    -119.868578594233     steps=  142 RMS= 0.78761E-02 Markov E=    -120.729958332289     t=      296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4748 E=    -120.085187116797     steps=   91 RMS= 0.77191E-02 Markov E=    -120.729958332289     t=      296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4749 E=    -120.375656172027     steps=   85 RMS= 0.79261E-02 Markov E=    -120.729958332289     t=      296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4750 E=    -120.526646015573     steps=   85 RMS= 0.70053E-02 Markov E=    -120.729958332289     t=      296.1
guidesymopt> initial guidesym value for identity orientation=    -19.83649404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78350016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96089739     iterations=    10 aa    -0.371032         1.08416         2.62215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03719909     iterations=     8 aa      1.06370        -2.65955        0.486035    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78350016     iterations=    16 aa      2.35201       -0.312769        0.498496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92427861     iterations=     9 aa     0.594710E-01    0.112335        -1.32682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19437619     iterations=     6 aa    -0.870353        -1.79122         1.61041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77463365     iterations=     9 aa    -0.159759       -0.282201        -2.70773    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78350016     iterations=    10 aa    -0.830979        0.171067        0.811518    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78350016     iterations=    10 aa    -0.789635       -0.901741         2.73431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19161806     iterations=    15 aa     -2.15379       -0.462858       -0.566148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46083506     iterations=     8 aa      2.07234         1.02560       -0.322715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92427861     iterations=     8 aa    -0.222216E-01    0.115863        0.242895E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08322153     iterations=    23 aa     0.632801E-01    -2.32333        0.460288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31292107     iterations=     9 aa    -0.136020        -1.16296        -2.04208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31292107     iterations=    10 aa     0.769968       -0.565346       -0.129585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88692988     iterations=     8 aa    -0.389479         1.85347       -0.163552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15713049     iterations=     8 aa      1.02401        0.717801       -0.500820    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78350016     iterations=    10 aa     -1.59716        -2.36104        -1.24405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08322153     iterations=    13 aa     -2.03375        -1.20650       -0.628272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46083506     iterations=    14 aa     0.623223       -0.980546         2.50994    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78350016     iterations=    23 aa    -0.678566        0.466972        0.589814E-01
guidesymopt> BEST orientation guidesym value     -20.78350016     for aa    -0.7896351460       -0.9017412106         2.734313914     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5266460     RMS=    0.7005272894E-02
guidesymcheck> mean and sd:         0.4634195346        0.4448355117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.1516239987        2.1516239987       -3.7152483273
guidesymcheck> mean and sd:         0.4319686172        0.3898788817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7409555094        2.8878579146       -3.5471887314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4751 E=    -119.446878048377     steps=   78 RMS= 0.79049E-02 Markov E=    -120.526646015573     t=      296.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4752 E=    -120.386441276032     steps=   97 RMS= 0.70972E-02 Markov E=    -120.526646015573     t=      296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4753 E=    -120.185984871801     steps=  152 RMS= 0.53905E-02 Markov E=    -120.526646015573     t=      296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4754 E=    -120.825378450201     steps=   80 RMS= 0.72299E-02 Markov E=    -120.526646015573     t=      296.4
guidesymopt> initial guidesym value for identity orientation=    -19.70473269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76782746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67176824     iterations=     7 aa     -1.41351        -1.58806       -0.886794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72342403     iterations=     6 aa     0.297170       -0.282047       -0.703481    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74466932     iterations=    13 aa     0.508463        0.400000        -2.34283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17296756     iterations=    12 aa      1.11271       -0.473430        -1.99276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17296756     iterations=    38 aa     -1.31580        -1.71029        0.245873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72342403     iterations=    13 aa      1.77335         2.61093       -0.629690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22992347     iterations=     9 aa     0.523454       -0.867666       -0.430021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44419819     iterations=    21 aa    -0.939832        0.582199        -2.40822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17296756     iterations=    27 aa     -1.93530       -0.961588       -0.281119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22992347     iterations=     9 aa     -1.01190        -1.07991        -2.69188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76867675     iterations=    14 aa    -0.748677         2.46953       -0.197741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75467079     iterations=     8 aa    -0.387136         2.71640        -1.01182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44419819     iterations=     7 aa     0.513093       -0.981705         2.41572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67176824     iterations=     9 aa     -2.53014       -0.270152        -1.61123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78634604     iterations=    10 aa    -0.353014        -1.24877        0.490114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09163216     iterations=    12 aa      1.47210        -1.06384         1.20219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82471815     iterations=    12 aa      1.09406        -1.88385        -1.61370    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76782746     iterations=    12 aa      2.12516       -0.949171        0.223526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82471815     iterations=    11 aa      1.42445         1.21266        0.747755    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95315457     iterations=    11 aa      1.87280        -1.65151         1.78010    
guidesymopt> BEST orientation guidesym value     -20.76782746     for aa      2.125161921       -0.9491709143        0.2235264865     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8253785     RMS=    0.7229936856E-02
guidesymcheck> mean and sd:         0.4178253643        0.3691376733 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4415173810        0.4223478331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.0577795287        3.1110287149       -3.7111353704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4755 E=    -120.419389406839     steps=  117 RMS= 0.79262E-02 Markov E=    -120.825378450201     t=      296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4756 E=    -119.455169839301     steps=   95 RMS= 0.51957E-02 Markov E=    -120.825378450201     t=      296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4757 E=    -119.729757343421     steps=   69 RMS= 0.61896E-02 Markov E=    -120.825378450201     t=      296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4758 E=    -118.803341611691     steps=  121 RMS= 0.58271E-02 Markov E=    -120.825378450201     t=      296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4759 E=    -118.765585023794     steps=  130 RMS= 0.61918E-02 Markov E=    -120.825378450201     t=      296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4760 E=    -119.024414754783     steps=  137 RMS= 0.55262E-02 Markov E=    -120.825378450201     t=      296.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4761 E=    -119.819331546920     steps=  103 RMS= 0.64277E-02 Markov E=    -120.825378450201     t=      296.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4762 E=    -121.048023929716     steps=   68 RMS= 0.72315E-02 Markov E=    -120.825378450201     t=      296.9
guidesymopt> initial guidesym value for identity orientation=    -19.67560434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34063309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87891306     iterations=     6 aa     0.524590E-01    -2.60340       -0.158112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41851754     iterations=    11 aa     -2.18413        0.494500        0.376341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34137188     iterations=    10 aa     0.349647        0.973254        0.817349    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41851754     iterations=    16 aa     -2.10984        -1.37553         1.14733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03266066     iterations=     7 aa    -0.903893E-01    -1.13485         1.63883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97568146     iterations=     7 aa     -1.35240        -1.38042        -1.35382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90980452     iterations=     8 aa    -0.820869        0.918837       -0.439903    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90573535     iterations=     9 aa     0.380841        -1.86974        -2.06002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69737359     iterations=    12 aa     -2.65558        0.785697        0.358424E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34063309     iterations=    15 aa      1.80229        -1.96771         1.44394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97568146     iterations=     8 aa     -1.38187        -1.36289        -1.37627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80615710     iterations=     7 aa    -0.164219       -0.721901E-01     2.20404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23515918     iterations=    15 aa      1.82079         1.41664       -0.100081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26251857     iterations=     8 aa      1.54422         1.81904       -0.134305    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67667586     iterations=    21 aa    -0.563054        0.591361       -0.295858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34063309     iterations=     8 aa      1.00257        0.303655        -1.02199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91191342     iterations=    13 aa    -0.388102        -1.28788       -0.834585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87891306     iterations=    10 aa      2.87229       -0.190138        0.769095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88525226     iterations=     7 aa     -1.19834        0.458652        -1.27713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23515918     iterations=    29 aa     -2.01332         2.06157         1.28097    
guidesymopt> BEST orientation guidesym value     -20.67667586     for aa    -0.5630539716        0.5913608655       -0.2958576514     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0480239     RMS=    0.7231500905E-02
guidesymcheck> mean and sd:         0.4467162981        0.4243656554 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.9365528927        1.9365528927       -3.3372837934
      15        1.9834158171        1.9834158171       -3.7479296389
guidesymcheck> suggest replacing atom       15 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4763 E=     -119.9188626608 steps=   55 RMS= 0.50938E-02                               t=      297.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4764 E=     -120.3086164696 steps=   73 RMS= 0.74331E-02                               t=      297.0
guidesymcheck> mean and sd:         0.4566832659        0.4438761617 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.6322728998        4.5688257926       -2.7792591394
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4765 E=    -118.469219000792     steps=  122 RMS= 0.75400E-02 Markov E=    -121.048023929716     t=      297.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4766 E=    -120.859976317844     steps=   55 RMS= 0.32405E-02 Markov E=    -121.048023929716     t=      297.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4767 E=    -121.048806064498     steps=   69 RMS= 0.56096E-02 Markov E=    -121.048023929716     t=      297.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4768 E=    -121.125782612500     steps=  100 RMS= 0.62837E-02 Markov E=    -121.048806064498     t=      297.2
guidesymopt> initial guidesym value for identity orientation=    -19.40365185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07418229    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16546711     iterations=    13 aa     -2.17197         1.34860        -1.37828    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33758083     iterations=    17 aa      2.31687         1.13906         1.00567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16546711     iterations=     7 aa     -1.32251        -1.67088        0.155981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97519069     iterations=    15 aa     -1.58089         2.29071         1.26674    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34482893     iterations=     9 aa     0.692234         1.22225         2.87576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80363594     iterations=     9 aa     -1.35668        -1.24212        -1.47940    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.34482893     iterations=    10 aa     0.498055       -0.796951       -0.861768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33758083     iterations=    13 aa      2.36696        0.924808        0.943197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28391142     iterations=     7 aa     0.868490       -0.616302         2.75535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71178479     iterations=     6 aa    -0.489041        -1.81899       -0.895604E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71178479     iterations=    11 aa    -0.573944         1.20920         1.09818    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.34482893     iterations=     9 aa     0.973060        0.188930         1.36889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97519069     iterations=    17 aa    -0.966491        0.371131        -1.98678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76333244     iterations=    14 aa      1.37517        -1.21431        -1.07912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16546711     iterations=    13 aa      1.16367       -0.373684        -1.93919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.49706882     iterations=    16 aa    -0.539505         2.06162         2.12423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33758083     iterations=    15 aa      2.33801         1.05683        0.982193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89905786     iterations=    15 aa      2.18590        0.507501E-01   -0.607163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07418229     iterations=     9 aa      1.10402       -0.210698         1.72394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98093485     iterations=     8 aa      2.02056        -1.73755         1.21533    
guidesymopt> BEST orientation guidesym value     -20.34482893     for aa     0.6922338346         1.222245037         2.875764604     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1257826     RMS=    0.6283689379E-02
guidesymcheck> mean and sd:         0.5124174906        0.4134365080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.0959254377        2.0959254377       -3.3539742062
guidesymcheck> mean and sd:         0.5233900556        0.4144471444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7703199971        2.7978540262       -3.3302798662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4769 E=    -119.861584881494     steps=   85 RMS= 0.72287E-02 Markov E=    -121.125782612500     t=      297.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4770 E=    -120.423278016970     steps=   99 RMS= 0.73693E-02 Markov E=    -121.125782612500     t=      297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4771 E=    -121.125029165597     steps=   54 RMS= 0.69662E-02 Markov E=    -121.125782612500     t=      297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4772 E=    -119.870073684315     steps=   71 RMS= 0.72100E-02 Markov E=    -121.125029165597     t=      297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4773 E=    -121.124880955566     steps=   54 RMS= 0.68783E-02 Markov E=    -121.125029165597     t=      297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4774 E=    -120.013148119707     steps=   91 RMS= 0.77758E-02 Markov E=    -121.124880955566     t=      297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4775 E=    -119.911887042753     steps=   73 RMS= 0.70809E-02 Markov E=    -121.124880955566     t=      297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4776 E=    -120.048433606860     steps=   81 RMS= 0.68542E-02 Markov E=    -121.124880955566     t=      297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4777 E=    -120.103457287739     steps=  102 RMS= 0.66287E-02 Markov E=    -121.124880955566     t=      297.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4778 E=    -120.500794730554     steps=  117 RMS= 0.67122E-02 Markov E=    -121.124880955566     t=      297.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4779 E=    -120.263445025703     steps=   89 RMS= 0.78770E-02 Markov E=    -121.124880955566     t=      297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4780 E=    -120.770656766808     steps=  107 RMS= 0.66406E-02 Markov E=    -121.124880955566     t=      297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4781 E=    -120.173670039595     steps=   74 RMS= 0.65197E-02 Markov E=    -121.124880955566     t=      297.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4782 E=    -121.064939432668     steps=   86 RMS= 0.69365E-02 Markov E=    -121.124880955566     t=      297.9
guidesymopt> initial guidesym value for identity orientation=    -19.52851281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57887669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85462426     iterations=    11 aa     0.323665       -0.287907         1.30024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57887669     iterations=    17 aa    -0.217471        0.853008        -1.26723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70587370     iterations=    10 aa     -2.69551        0.782634       -0.199148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48557143     iterations=    12 aa     -1.74447        -2.10909         1.34067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93693329     iterations=    22 aa      1.75979        -1.94958        -1.41787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06479054     iterations=    35 aa    -0.630204       -0.569423       -0.358406E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88390991     iterations=    14 aa    -0.286394        0.529592        0.508270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57630899     iterations=    14 aa     -2.50967        0.461765        -1.78048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93693329     iterations=     7 aa     0.651596        -1.27426         2.60301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19473273     iterations=     8 aa     0.244999        -1.01350       -0.411776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48557143     iterations=    11 aa     0.454503E-01    -1.05536        -1.73555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93693329     iterations=    14 aa    -0.470067         2.43681         1.26132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71840410     iterations=    13 aa    -0.103245        0.875595E-01     1.03027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28298417     iterations=    13 aa      2.57090        0.271797       -0.840469    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57887669     iterations=    23 aa     0.399956E-01    0.952003        -1.80747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11035720     iterations=    16 aa     0.360909        0.978442        0.829985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19170616     iterations=     6 aa     0.851826       -0.430886        0.903127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81997436     iterations=     7 aa     -1.90494       -0.365766E-01   -0.536765    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57887669     iterations=    13 aa    -0.872941       -0.609428         2.33550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81997436     iterations=    13 aa    -0.334015         1.65491         2.23620    
guidesymopt> BEST orientation guidesym value     -20.57887669     for aa     0.3999557421E-01    0.9520025298        -1.807472121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0649394     RMS=    0.6936486849E-02
guidesymcheck> mean and sd:         0.4647752555        0.4176722796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9936890198        1.9936890198       -3.6947217343
guidesymcheck> mean and sd:         0.4752700127        0.4173234888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1449387064        3.2569444922       -3.5786755739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4783 E=    -121.066289709935     steps=   77 RMS= 0.77157E-02 Markov E=    -121.064939432668     t=      298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4784 E=    -120.186431133114     steps=  118 RMS= 0.72953E-02 Markov E=    -121.066289709935     t=      298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4785 E=    -119.083487970615     steps=   64 RMS= 0.56508E-02 Markov E=    -121.066289709935     t=      298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4786 E=    -121.148874009175     steps=  100 RMS= 0.60997E-02 Markov E=    -121.066289709935     t=      298.2
guidesymopt> initial guidesym value for identity orientation=    -19.57459143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63949346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27335228     iterations=    27 aa      1.99055         1.37021       -0.413137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23900482     iterations=    27 aa     -2.31251        0.395474E-01    -1.00038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04934054     iterations=    10 aa      2.12901        0.555344        -1.94731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45656946     iterations=     6 aa    -0.170178         2.32606       -0.932269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45656946     iterations=    11 aa      1.04451        0.681562         2.20655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58901286     iterations=     9 aa     0.489121       -0.912100E-01   -0.754896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27335228     iterations=    13 aa      2.26016        -2.07994        -1.20848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23900482     iterations=    21 aa     -2.23539         1.38820        -1.44943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27335228     iterations=    18 aa     -1.10724         2.32918        0.858485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27335228     iterations=    15 aa      1.35662         1.95217       -0.744714E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04479952     iterations=     9 aa     -1.26198        0.528394       -0.436266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75197566     iterations=     8 aa    -0.530794        -2.55510       -0.345141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23900482     iterations=    18 aa      1.63129        -2.01596         1.41613    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63949346     iterations=    14 aa    -0.870194       -0.499296E-02     1.25685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86718135     iterations=     9 aa     -1.06648         1.70870        0.941430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90162675     iterations=    11 aa     0.718723E-01    -1.39654        0.291698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80236315     iterations=    17 aa     -2.17556         1.75205        0.418121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27335228     iterations=    30 aa    -0.537736       -0.554923       -0.456587    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63949346     iterations=     9 aa    -0.796255       -0.880691         2.76257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72022745     iterations=    12 aa      1.70288        -1.41667         1.43842    
guidesymopt> BEST orientation guidesym value     -20.63949346     for aa    -0.8701937769       -0.4992962370E-02     1.256845413     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1488740     RMS=    0.6099743989E-02
guidesymcheck> mean and sd:         0.4669613955        0.4382861485 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4719987706        2.4719987706       -3.0999455536
guidesymcheck> mean and sd:         0.4566184147        0.4245309563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4569887508        4.9289875214       -3.0999455536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4787 E=    -120.521883983599     steps=   78 RMS= 0.71384E-02 Markov E=    -121.148874009175     t=      298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4788 E=    -120.306013163433     steps=  136 RMS= 0.62350E-02 Markov E=    -121.148874009175     t=      298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4789 E=    -121.170444262678     steps=   78 RMS= 0.69195E-02 Markov E=    -121.148874009175     t=      298.4
guidesymopt> initial guidesym value for identity orientation=    -19.54687939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56799855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91636914     iterations=     8 aa      2.02473       -0.662542       -0.895832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91636914     iterations=    11 aa     0.344481         2.22995         1.21888    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63408491     iterations=    10 aa     0.143503        -2.47980       -0.799555    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56799855     iterations=    18 aa     -2.32809       -0.637470        0.887986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93450153     iterations=    16 aa    -0.547491         1.94443        -2.02009    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63408491     iterations=    13 aa     0.920165        0.948997        -3.05287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84357243     iterations=     9 aa     0.115347         1.29560        0.240386    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63408491     iterations=    10 aa      2.44589        0.441164        0.802665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39951528     iterations=    11 aa      1.12206        -2.24685         1.11592    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63408491     iterations=    13 aa    -0.435120        0.706276       -0.659397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82235880     iterations=     8 aa     -2.67756       -0.471335       -0.489801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75722421     iterations=     6 aa      2.90466        0.873977E-01    0.823266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64380344     iterations=    11 aa     0.166818        -2.09205       -0.370865E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19398287     iterations=     9 aa    -0.219060        -1.01335         1.05466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93450153     iterations=    13 aa     -1.45797       -0.584797        0.484441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65538139     iterations=     9 aa     -1.88228       -0.241602       -0.437015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56799855     iterations=    20 aa     -2.28279       -0.934031        0.993691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19398287     iterations=    18 aa     0.591258         2.13917        0.590990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75532632     iterations=    10 aa     -1.91809        -2.43339       -0.214237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11252124     iterations=    13 aa     0.420587        -1.07087         1.74586    
guidesymopt> BEST orientation guidesym value     -20.63408491     for aa     0.9201645412        0.9489972121        -3.052866847     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1704443     RMS=    0.6919523859E-02
guidesymcheck> mean and sd:         0.4581590272        0.3493747422 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4582149761        0.3573082501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4790 E=    -119.958984693581     steps=  123 RMS= 0.69457E-02 Markov E=    -121.170444262678     t=      298.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4791 E=    -120.618441170867     steps=   81 RMS= 0.70387E-02 Markov E=    -121.170444262678     t=      298.6
guidesymopt> initial guidesym value for identity orientation=    -19.84288577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19276114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14172389     iterations=    11 aa      2.16834         2.45083       -0.500414    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53258023     iterations=    28 aa    -0.950243E-01     2.39798        0.929785    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53928274     iterations=    16 aa     0.841794        0.655506       -0.365096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15127146     iterations=    17 aa      1.74937        -2.56411        0.356131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45857157     iterations=    10 aa     0.313152       -0.824745         1.86907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53258023     iterations=    16 aa    -0.530139       -0.767893        0.458893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18276070     iterations=    12 aa     0.789700        -1.23208         1.11710    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60201832     iterations=    13 aa     -1.42424        -1.58902        0.115617    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15127146     iterations=     8 aa     -1.98629         2.40240       -0.358608    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93907883     iterations=    15 aa      2.31546       -0.396860        0.547511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60201832     iterations=     8 aa     0.664125        0.763479        0.206483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14194273     iterations=    10 aa     -2.55857        0.780286         1.44330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60201832     iterations=    15 aa     -1.85966         2.02367        -1.51917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60201832     iterations=    18 aa      1.11241       -0.789533        -2.41276    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93907883     iterations=    11 aa     0.457743        -2.34140       -0.677030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60201832     iterations=    22 aa      1.14712       -0.357975        -1.87962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04510007     iterations=     7 aa     0.485681        -2.54711       -0.136625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53258023     iterations=    26 aa     0.942994         2.05073        0.459112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23454447     iterations=    22 aa     -1.53552        0.348531        0.992700    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93907883     iterations=    13 aa    -0.702622        -2.48321        -1.06964    
guidesymopt> BEST orientation guidesym value     -20.93907883     for aa    -0.7026219501        -2.483213087        -1.069636553     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6184412     RMS=    0.7038727025E-02
guidesymcheck> mean and sd:         0.4570771405        0.3769546332 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4451706791        0.3704827857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7695277970        3.3042781803       -3.1899947305
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4792 E=    -119.916053491817     steps=   57 RMS= 0.62912E-02 Markov E=    -120.618441170867     t=      298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4793 E=    -121.392420548671     steps=   66 RMS= 0.63307E-02 Markov E=    -120.618441170867     t=      298.7
guidesymopt> initial guidesym value for identity orientation=    -19.79313114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58374332    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89681113     iterations=     9 aa      1.84787         2.06856         1.45083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17218540     iterations=    12 aa      1.53624         1.34759        -1.36655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13616298     iterations=    10 aa      1.57781       -0.740566        0.636637    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89681113     iterations=    13 aa    -0.863215        0.447903        0.438743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11953060     iterations=     9 aa      2.50362         2.32323       -0.395394E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09437874     iterations=     9 aa     -1.73376        -2.39822        0.433682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58374332     iterations=    11 aa     -1.86645         1.12322        0.910017E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20460461     iterations=    10 aa    -0.965301        0.832229       -0.915703E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86742360     iterations=     5 aa     -1.49317        0.732649       -0.399392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22686756     iterations=     7 aa     -1.07137         1.89846         1.33036    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89681113     iterations=     9 aa    -0.964145        -1.07660         2.76252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93916032     iterations=    11 aa     0.312926        0.196875        -2.84260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58374332     iterations=    20 aa    -0.327863E-01    -1.12390        -1.78149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53842043     iterations=    15 aa     0.632401       -0.827956         2.40500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17859239     iterations=     8 aa    -0.709570        -1.73002         1.59448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58374332     iterations=    23 aa     -1.57991         1.50397       -0.158426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04368605     iterations=    14 aa     -1.22732       -0.906833         1.55284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58374332     iterations=    14 aa      1.17029         2.38383        -1.37148    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89681113     iterations=    13 aa      2.30674        0.825149E-01    0.825358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99913911     iterations=     9 aa     -1.96642       -0.465851E-01   -0.603182E-01
guidesymopt> BEST orientation guidesym value     -20.89681113     for aa    -0.9641451585        -1.076597282         2.762524636     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3924205     RMS=    0.6330705402E-02
guidesymcheck> mean and sd:         0.3873687319        0.2725689262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3234996923        1.3234996923       -3.2132566266
guidesymcheck> mean and sd:         0.4002614376        0.2914876222 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.3031606974        1.5003259040       -2.7360274167
      29        1.3764677563        2.0505396704       -3.8794622295
guidesymcheck> suggest replacing atom       29 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4794 E=     -120.7378653879 steps=   70 RMS= 0.62990E-02                               t=      298.8
guidesymcheck> suggest replacing atom       46 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4795 E=     -120.9474056149 steps=   50 RMS= 0.46295E-02                               t=      298.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4796 E=    -120.152153533396     steps=  163 RMS= 0.78648E-02 Markov E=    -121.392420548671     t=      298.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4797 E=    -120.489839218155     steps=   87 RMS= 0.64129E-02 Markov E=    -121.392420548671     t=      298.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4798 E=    -121.559125665016     steps=   92 RMS= 0.69997E-02 Markov E=    -121.392420548671     t=      299.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.73243780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44770307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44770307     iterations=    12 aa     -2.21029        0.339199        0.514981    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44770307     iterations=    14 aa    -0.574988         2.22840       -0.769668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12760230     iterations=    10 aa     -1.25586        -1.39511       -0.698663    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62246483     iterations=     9 aa    -0.450816         1.16333         2.10579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08315847     iterations=    12 aa     -1.42439       -0.838255        0.639887    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62246483     iterations=    10 aa     0.624092        -2.32950         1.15227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14718562     iterations=    10 aa     -1.35086        0.563191        0.811248    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62246483     iterations=    12 aa     0.720446        0.693261       -0.260538E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99086291     iterations=     6 aa    -0.405319        -1.14717       -0.504692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44770307     iterations=     9 aa     0.674187E-01     2.41299        -1.03891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44770307     iterations=    12 aa      1.01748        0.277215E-01     1.17885    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62246483     iterations=    11 aa    -0.379931        -2.20149        0.721151    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62246483     iterations=    12 aa    -0.355120         1.16066         1.98061    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85619146     iterations=    14 aa     0.399903         1.15053        -2.15128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44770307     iterations=    16 aa      1.03792        0.416450         1.81648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21099973     iterations=    17 aa    -0.902234         1.94246         1.22816    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85619146     iterations=    16 aa    -0.929236        -1.18149         2.85563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62246483     iterations=    14 aa     0.984525        0.313605       -0.838528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44770307     iterations=     9 aa     -1.89996         1.08870        0.106111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08315847     iterations=    14 aa     -1.60901       -0.135547       -0.486521E-01
guidesymopt> BEST orientation guidesym value     -20.85619146     for aa     0.3999034473         1.150528966        -2.151277763     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.5591257     RMS=    0.6999677944E-02
guidesymcheck> mean and sd:         0.3937933180        0.2814428032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.2995101837        1.2995101837       -3.2293798030
guidesymcheck> mean and sd:         0.3937564301        0.2870141755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3024609213        2.2290425804       -3.8208270028
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4799 E=    -121.273401701716     steps=   69 RMS= 0.65251E-02 Markov E=    -121.559125665016     t=      299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4800 E=    -121.259274378392     steps=   86 RMS= 0.74497E-02 Markov E=    -121.559125665016     t=      299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4801 E=    -121.562348051019     steps=   82 RMS= 0.73635E-02 Markov E=    -121.559125665016     t=      299.2
guidesymopt> initial guidesym value for identity orientation=    -19.75520531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51523633    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87749569     iterations=    11 aa     0.371576       -0.161787        -2.23698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45924907     iterations=    10 aa    -0.777738         2.43752        0.995145    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51523633     iterations=    15 aa      1.05086        0.292557         1.64259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98403172     iterations=    12 aa     -1.63183         1.24209       -0.966811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21424382     iterations=     9 aa      1.37057         1.60121        0.605185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84194280     iterations=    15 aa      1.64500        -1.41266        0.132623E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51523633     iterations=    15 aa     0.526444       -0.826963       -0.692895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17780710     iterations=    29 aa     -1.57277       -0.448910        0.255901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51523633     iterations=    20 aa     -1.98895        0.919740        0.220181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21424382     iterations=    11 aa      1.71648         1.14281        0.270144    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84194280     iterations=    12 aa      1.51775         2.50943         1.52738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17780710     iterations=    13 aa     -1.18250         1.44000        -1.47335    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84194280     iterations=    14 aa      2.27978        0.914001         1.15958    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84194280     iterations=    13 aa     0.468974        -2.21344       -0.715763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45924907     iterations=    15 aa     0.724298       -0.925906         2.61391    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87326580     iterations=    10 aa    -0.532896       -0.416460        -1.24973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12833051     iterations=     7 aa     0.276821        0.871931        -1.05342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65105450     iterations=     8 aa     -2.08260       -0.704134       -0.525578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98403172     iterations=     9 aa     -1.83640        0.713154       -0.611050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12833051     iterations=    18 aa     -1.20618       -0.112263         2.57346    
guidesymopt> BEST orientation guidesym value     -20.84194280     for aa      1.517753341         2.509432167         1.527383774     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5623481     RMS=    0.7363487135E-02
guidesymcheck> mean and sd:         0.3784297812        0.2496886540 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3825244100        0.2663583323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.3431845641        2.0079126132       -3.2801661447
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4802 E=    -119.969507683613     steps=   79 RMS= 0.58352E-02 Markov E=    -121.562348051019     t=      299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4803 E=    -120.116963571088     steps=  114 RMS= 0.65118E-02 Markov E=    -121.562348051019     t=      299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4804 E=    -121.562403691375     steps=   71 RMS= 0.71981E-02 Markov E=    -121.562348051019     t=      299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4805 E=    -121.562806060521     steps=   70 RMS= 0.49622E-02 Markov E=    -121.562403691375     t=      299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4806 E=    -119.330646116654     steps=   90 RMS= 0.52266E-02 Markov E=    -121.562806060521     t=      299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4807 E=    -121.120203617019     steps=   54 RMS= 0.74965E-02 Markov E=    -121.562806060521     t=      299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4808 E=    -120.332997881573     steps=   63 RMS= 0.76451E-02 Markov E=    -121.562806060521     t=      299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4809 E=    -121.558309603256     steps=   87 RMS= 0.74883E-02 Markov E=    -121.562806060521     t=      299.6
guidesymopt> initial guidesym value for identity orientation=    -19.75620723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56691113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14531744     iterations=    19 aa     -2.26348       -0.367180E-01    -1.71725    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56691113     iterations=    23 aa    -0.290060         2.34970       -0.897731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91166805     iterations=    14 aa      2.22266        -2.16149       -0.384242    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12740170     iterations=    12 aa     0.324930       -0.468762        0.564582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99861264     iterations=     9 aa     -1.10828         1.58121         1.45064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30907492     iterations=     7 aa     -2.64600       -0.255636E-01    -1.03220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25189421     iterations=    13 aa     -1.29911         1.96367         1.23941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49688172     iterations=    15 aa    -0.333867       -0.796584        0.777191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25189421     iterations=    20 aa     -1.28377       -0.428316E-02    -1.88855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15175965     iterations=    11 aa    -0.128968        -2.06559        -1.31885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14737978     iterations=     7 aa      1.49238       -0.949022        0.507496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96135283     iterations=     9 aa      2.48293       -0.975531        0.371103    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56691113     iterations=     9 aa    -0.168103        -1.13534        -2.03280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30907492     iterations=    15 aa      1.13484       -0.471564        -2.90694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92808242     iterations=     9 aa    -0.319067        -2.86926        0.328219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08288812     iterations=    11 aa    -0.998114        -1.48872         1.30570    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92322012     iterations=    15 aa     -1.08906       -0.523628         2.12879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17798216     iterations=    15 aa    -0.925882        0.961115        -2.04049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61808490     iterations=    10 aa      1.42716        -2.55791        -1.52214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12740170     iterations=    15 aa     0.685837         2.54915       -0.417295    
guidesymopt> BEST orientation guidesym value     -20.92322012     for aa     -1.089056463       -0.5236280434         2.128793170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5583096     RMS=    0.7488336449E-02
guidesymcheck> mean and sd:         0.3838434253        0.2716412085 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3158346215        1.3158346215       -3.2128551558
guidesymcheck> mean and sd:         0.3810865525        0.2668870388 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4810 E=    -121.559982294510     steps=   88 RMS= 0.73927E-02 Markov E=    -121.558309603256     t=      299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4811 E=    -119.643055109991     steps=  118 RMS= 0.65997E-02 Markov E=    -121.559982294510     t=      299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4812 E=    -121.347477001625     steps=   79 RMS= 0.63390E-02 Markov E=    -121.559982294510     t=      299.8
guidesymopt> initial guidesym value for identity orientation=    -19.67512086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45102243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55387916     iterations=    14 aa      1.00142        0.598482         2.05475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39839782     iterations=    10 aa     -2.13007        0.235342        -1.14146    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82018998     iterations=    11 aa     -1.80228        -2.08460        -1.46333    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55625608     iterations=     7 aa     -1.08567        0.295865        -1.78724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45102243     iterations=     9 aa     -2.01620       -0.797081       -0.462681    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82018998     iterations=    11 aa     0.256665         1.13953        -1.91466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55625608     iterations=    15 aa     0.106069E-02     2.34668        0.926740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02260483     iterations=     6 aa      1.37609         1.23805        -1.03179    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82018998     iterations=    12 aa    -0.878991        -1.37025         3.02302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22971445     iterations=     9 aa      2.29482       -0.538341        -1.49590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01065895     iterations=    14 aa     0.178488        0.338805         2.63965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98860064     iterations=    13 aa     0.249878E-01     1.37215        0.370611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55387916     iterations=    12 aa      1.02171        0.134546         1.32664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78878191     iterations=     6 aa    -0.345736        -1.84123         2.45053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73508390     iterations=     8 aa     0.333461        -1.35735        -2.00255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45102243     iterations=     9 aa    -0.277445        -2.21990        0.770860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96261352     iterations=    10 aa    -0.321968       -0.522175        -1.60328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22365673     iterations=    15 aa    -0.125408       -0.957094       -0.622374E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13949653     iterations=     9 aa     -1.15461       -0.219113E-01     2.46348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88929081     iterations=    10 aa    -0.291752         1.99608        -1.76090    
guidesymopt> BEST orientation guidesym value     -20.82018998     for aa     0.2566646648         1.139527438        -1.914659465     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3474770     RMS=    0.6338995081E-02
guidesymcheck> mean and sd:         0.3976330223        0.3006165238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3644888936        1.3644888936       -3.3446385566
guidesymcheck> mean and sd:         0.3975667337        0.2908015049 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4813 E=    -119.941164100770     steps=   81 RMS= 0.72523E-02 Markov E=    -121.347477001625     t=      299.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4814 E=    -121.417405835282     steps=   66 RMS= 0.51800E-02 Markov E=    -121.347477001625     t=      299.9
guidesymopt> initial guidesym value for identity orientation=    -19.66766116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71191379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05862685     iterations=     8 aa      1.51891       -0.857139         1.83776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07213869     iterations=    12 aa     -1.57587       -0.825966        -1.90990    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13084985     iterations=    11 aa     0.863649E-01   -0.346160        -2.19469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16737653     iterations=    15 aa     -1.28882         1.90024        0.732402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13084985     iterations=     8 aa    -0.831068         2.86058       -0.379470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86702043     iterations=     7 aa     -1.09589        0.807406       -0.817107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58769383     iterations=    11 aa     0.287264         1.01114        0.924776    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71191379     iterations=    11 aa    -0.259089        -1.18996        -1.96965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97040303     iterations=    14 aa     0.302860         1.33219        0.105180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08365735     iterations=     6 aa      1.30185       -0.718558E-01    -2.86208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13084985     iterations=     8 aa    -0.991858        -2.91436        0.444857    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71191379     iterations=    14 aa    -0.569500        -1.20734        -2.35352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50958532     iterations=    13 aa     -2.18878        0.405120        -1.19132    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71191379     iterations=    26 aa     0.841479       -0.553159        0.198388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42961028     iterations=     9 aa    -0.868443       -0.401447       -0.819001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42961028     iterations=    13 aa    -0.390554       -0.852844        0.492649    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71191379     iterations=    11 aa     0.811779         2.35554        -1.28259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65360451     iterations=    23 aa    -0.486463        0.872822       -0.603187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16737653     iterations=     5 aa     0.968541       -0.611880         1.97108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86702043     iterations=    11 aa      1.70070       -0.699588       -0.334213    
guidesymopt> BEST orientation guidesym value     -20.71191379     for aa    -0.2590889673        -1.189958768        -1.969648198     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4174058     RMS=    0.5179967790E-02
guidesymcheck> mean and sd:         0.4662642517        0.3737232422 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4693041306        0.3406450819 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4815 E=    -120.015829922062     steps=   82 RMS= 0.79409E-02 Markov E=    -121.417405835282     t=      300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4816 E=    -120.729127820993     steps=   88 RMS= 0.57347E-02 Markov E=    -121.417405835282     t=      300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4817 E=    -121.042257463547     steps=   73 RMS= 0.67930E-02 Markov E=    -121.417405835282     t=      300.0
guidesymopt> initial guidesym value for identity orientation=    -19.74080677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57805087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20959411     iterations=    15 aa     -2.50742        0.773461         1.29870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07017375     iterations=    14 aa      3.02578        -1.62355       -0.360559E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57805087     iterations=     9 aa     0.909730        0.729869       -0.202705    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67451851     iterations=     9 aa      1.21003        -2.21998         1.33279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82080690     iterations=    14 aa    -0.245462         1.97615        -1.36772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81850890     iterations=     8 aa     0.170654        0.643241         2.13414    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67451851     iterations=    12 aa     -1.87588         2.08767        -1.54405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07017375     iterations=     8 aa     0.213047       -0.205109       -0.529772    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68487195     iterations=    24 aa      2.17452        0.509289       -0.554733    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81439239     iterations=     9 aa     0.131581        -2.29873       -0.850837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76585897     iterations=    10 aa     -2.20794        0.218753        0.628855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57183645     iterations=    12 aa    -0.769160         2.08166       -0.433001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07017375     iterations=    10 aa     -2.65339        -1.29270        0.354094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11939551     iterations=    14 aa     -1.85651        0.559013         2.37870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03291871     iterations=    11 aa      1.81694         1.01455        -1.63427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76585897     iterations=    19 aa     -2.18935        -1.08190         1.18352    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81439239     iterations=    10 aa    -0.175653E-01    -2.32713       -0.915557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91696919     iterations=    15 aa    -0.551608        -2.38761         1.48097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11939551     iterations=     8 aa     -1.61308        0.797517         2.15987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68487195     iterations=    12 aa      1.94351        -1.91670        -1.42462    
guidesymopt> BEST orientation guidesym value     -20.81439239     for aa    -0.1756533402E-01    -2.327128909       -0.9155573108     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0422575     RMS=    0.6792957024E-02
guidesymcheck> mean and sd:         0.3870643142        0.2540370061 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4009391636        0.2862367527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4039699245        1.8100816956       -3.3339900286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4818 E=    -119.699170891795     steps=  108 RMS= 0.76129E-02 Markov E=    -121.042257463547     t=      300.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4819 E=    -120.578772020892     steps=   60 RMS= 0.60821E-02 Markov E=    -121.042257463547     t=      300.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4820 E=    -121.041820516679     steps=   56 RMS= 0.74486E-02 Markov E=    -121.042257463547     t=      300.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4821 E=    -119.425348991164     steps=   85 RMS= 0.75412E-02 Markov E=    -121.041820516679     t=      300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4822 E=    -121.042284166846     steps=   65 RMS= 0.67749E-02 Markov E=    -121.041820516679     t=      300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4823 E=    -119.479853617691     steps=  104 RMS= 0.61869E-02 Markov E=    -121.042284166846     t=      300.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4824 E=    -120.477845340959     steps=   73 RMS= 0.77786E-02 Markov E=    -121.042284166846     t=      300.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4825 E=    -121.069147766046     steps=   96 RMS= 0.65534E-02 Markov E=    -121.042284166846     t=      300.5
guidesymopt> initial guidesym value for identity orientation=    -19.77918781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04298739    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73699713     iterations=    23 aa     0.123323        -2.29980        0.953273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89254385     iterations=     8 aa     -1.92406       -0.649633        0.374713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91548180     iterations=    14 aa      1.02002        -1.24055        -1.10443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04570190     iterations=     8 aa      1.77721       -0.458460         1.86711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88459093     iterations=    13 aa      1.46732        -2.71537       -0.184568    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70278438     iterations=    11 aa      1.90482         1.08105       -0.231424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04570190     iterations=    10 aa     -1.32550         1.18451         1.09658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22049420     iterations=    12 aa     -1.01626       -0.529184        -1.79708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00009904     iterations=     8 aa    -0.473778        -1.85620        -1.32343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65240470     iterations=    14 aa     0.337982       -0.977712        -1.20052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55364574     iterations=    13 aa      1.22584        -1.29637        -2.61914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22049420     iterations=    14 aa     0.214210         2.15134        0.133624E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65240470     iterations=    30 aa     -2.25476       -0.663034        0.942115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00009904     iterations=     8 aa     -1.59181        0.460422E-01     1.40359    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88905270     iterations=    18 aa      1.81522        -1.23584        0.154902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91548180     iterations=     8 aa      1.44392       -0.414592       -0.149154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10309594     iterations=     8 aa      2.66017       -0.309684E-01     1.17232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06493752     iterations=     7 aa      1.71537        0.166358        -1.99469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73699713     iterations=    12 aa     -2.29622        0.166133       -0.951099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96818077     iterations=     7 aa     -1.41361        0.473869         1.98233    
guidesymopt> BEST orientation guidesym value     -20.88905270     for aa      1.815220349        -1.235841665        0.1549023378     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0691478     RMS=    0.6553382927E-02
guidesymcheck> mean and sd:         0.3835740103        0.2646287287 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4135846019        0.3236062171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5685299286        2.1947575842       -3.4348238279
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4826 E=    -121.068664037194     steps=   69 RMS= 0.64226E-02 Markov E=    -121.069147766046     t=      300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4827 E=    -119.141220079906     steps=  118 RMS= 0.62678E-02 Markov E=    -121.068664037194     t=      300.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4828 E=    -120.726347804403     steps=   87 RMS= 0.61027E-02 Markov E=    -121.068664037194     t=      300.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4829 E=    -120.046609244524     steps=  121 RMS= 0.55119E-02 Markov E=    -121.068664037194     t=      300.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4830 E=    -120.252637207845     steps=   73 RMS= 0.74294E-02 Markov E=    -121.068664037194     t=      300.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4831 E=    -121.221153806688     steps=   68 RMS= 0.69610E-02 Markov E=    -121.068664037194     t=      300.8
guidesymopt> initial guidesym value for identity orientation=    -19.82844102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04045286    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85758935     iterations=    12 aa    -0.965007       -0.970591         2.72642    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85758935     iterations=    13 aa      1.01051        -2.00267       -0.408604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67467022     iterations=    12 aa    -0.879700E-01    -1.18730        -1.70493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22193715     iterations=     9 aa     -1.11404         1.16298         1.54928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73020383     iterations=    11 aa     -1.42590        0.903687         3.09479    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85758935     iterations=    18 aa     -1.03151       -0.955495E-01     1.51639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76962717     iterations=    11 aa    -0.866399       -0.501893       -0.756086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06250066     iterations=     8 aa     -2.00879        0.957465         1.42637    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85758935     iterations=    13 aa     -1.02364       -0.531209E-01     1.44294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76962717     iterations=    14 aa      2.25574        0.429038       -0.828993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13133636     iterations=    11 aa     -2.28043         1.15521        0.316717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99995491     iterations=     8 aa     -1.19970         2.76342       -0.204785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35782153     iterations=    14 aa     -2.56440         1.55518        -1.31101    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85758935     iterations=    12 aa    -0.982108       -0.910211         2.65960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76962717     iterations=    16 aa    -0.254322       -0.963822        0.690061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13133636     iterations=     7 aa     -2.17836        -2.11162        0.962520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76962717     iterations=     8 aa      1.38557         1.66662       -0.686245E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35782153     iterations=    21 aa     -2.05359        -1.23994       -0.639282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73020383     iterations=    10 aa      1.08296       -0.124026E-01    -1.45821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00821821     iterations=    13 aa    -0.966106        0.506828        -1.46537    
guidesymopt> BEST orientation guidesym value     -20.85758935     for aa     -1.023644852       -0.5312087916E-01     1.442942157     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2211538     RMS=    0.6961036987E-02
guidesymcheck> mean and sd:         0.4376172615        0.3056464932 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4159538099        0.2962487802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5625401051        1.7591319821       -3.7794054187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4832 E=    -119.837899636966     steps=   78 RMS= 0.65922E-02 Markov E=    -121.221153806688     t=      300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4833 E=    -120.182664051619     steps=   95 RMS= 0.41933E-02 Markov E=    -121.221153806688     t=      300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4834 E=    -121.552059598288     steps=  104 RMS= 0.58198E-02 Markov E=    -121.221153806688     t=      301.0
guidesymopt> initial guidesym value for identity orientation=    -19.73763513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61571479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42473243     iterations=    10 aa     -2.11028        -1.39403         1.40292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42473243     iterations=     9 aa     0.491908         2.31198        -1.17219    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74864658     iterations=     7 aa     -1.13143        0.846866E-01    -1.53458    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74864658     iterations=    13 aa    -0.676087       -0.755069        0.122137    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88049220     iterations=    17 aa    -0.534400        0.782453       -0.495433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00274553     iterations=    18 aa     -1.29955       -0.686961       -0.949207E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08775753     iterations=     8 aa      2.81233        0.760504        0.957019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40341610     iterations=     7 aa      1.26928        0.645958         2.41609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94925745     iterations=     9 aa    -0.799707        -1.43516       -0.974836    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88049220     iterations=    15 aa     0.635027E-01     1.07316        -1.69800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94925745     iterations=     7 aa      1.63989        0.969186        -1.71723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09683045     iterations=    12 aa    -0.180640         1.32154        0.567088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61571479     iterations=    14 aa    -0.236494         1.10356         1.77580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12295927     iterations=    10 aa    -0.526028        -1.24822        0.302990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99348808     iterations=    19 aa     -1.27838         1.37201        0.766147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12295927     iterations=    13 aa     -1.96145         1.40562         1.92614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08775753     iterations=     7 aa    -0.632717        0.299867         1.43368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61571479     iterations=    11 aa     0.242009        -2.33520        0.943201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09683045     iterations=    12 aa      1.54978        0.371590        -1.87894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74864658     iterations=    15 aa    -0.989405       -0.335558       -0.813645    
guidesymopt> BEST orientation guidesym value     -20.88049220     for aa    -0.5344000946        0.7824534003       -0.4954326085     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5520596     RMS=    0.5819813208E-02
guidesymcheck> mean and sd:         0.4198050881        0.3428826100 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4680356929        1.4680356929       -3.5094914451
guidesymcheck> mean and sd:         0.3889213516        0.2792359935 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4835 E=    -121.271340363800     steps=   56 RMS= 0.65452E-02 Markov E=    -121.552059598288     t=      301.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4836 E=    -120.782100677312     steps=   73 RMS= 0.67680E-02 Markov E=    -121.552059598288     t=      301.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4837 E=    -119.642050618589     steps=   77 RMS= 0.36406E-02 Markov E=    -121.552059598288     t=      301.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4838 E=    -121.114522612309     steps=   78 RMS= 0.76057E-02 Markov E=    -121.552059598288     t=      301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4839 E=    -120.947521283290     steps=   65 RMS= 0.65617E-02 Markov E=    -121.552059598288     t=      301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4840 E=    -120.224714768392     steps=   92 RMS= 0.79147E-02 Markov E=    -121.552059598288     t=      301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4841 E=    -120.901858154284     steps=  132 RMS= 0.76788E-02 Markov E=    -121.552059598288     t=      301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4842 E=    -121.553473187026     steps=   61 RMS= 0.76564E-02 Markov E=    -121.552059598288     t=      301.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4843 E=    -121.553282949649     steps=  116 RMS= 0.60124E-02 Markov E=    -121.553473187026     t=      301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4844 E=    -120.629891989712     steps=   77 RMS= 0.54403E-02 Markov E=    -121.553282949649     t=      301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4845 E=    -120.300232757235     steps=   84 RMS= 0.68554E-02 Markov E=    -121.553282949649     t=      301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4846 E=    -120.343807582370     steps=  136 RMS= 0.75568E-02 Markov E=    -121.553282949649     t=      301.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4847 E=    -121.552161110255     steps=  130 RMS= 0.45214E-02 Markov E=    -121.553282949649     t=      301.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4848 E=    -120.662451633512     steps=   61 RMS= 0.61626E-02 Markov E=    -121.552161110255     t=      301.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4849 E=    -120.304257126932     steps=   85 RMS= 0.47726E-02 Markov E=    -121.552161110255     t=      301.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4850 E=    -119.310113123840     steps=  107 RMS= 0.71132E-02 Markov E=    -121.552161110255     t=      301.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4851 E=    -120.580072053831     steps=  137 RMS= 0.70178E-02 Markov E=    -121.552161110255     t=      301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4852 E=    -119.720962838486     steps=   73 RMS= 0.79004E-02 Markov E=    -121.552161110255     t=      302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4853 E=    -121.553513233695     steps=   57 RMS= 0.77171E-02 Markov E=    -121.552161110255     t=      302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4854 E=    -120.810654257079     steps=   85 RMS= 0.72100E-02 Markov E=    -121.553513233695     t=      302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4855 E=    -121.552182290835     steps=   77 RMS= 0.41963E-02 Markov E=    -121.553513233695     t=      302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4856 E=    -120.521402763186     steps=   57 RMS= 0.76718E-02 Markov E=    -121.552182290835     t=      302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4857 E=    -121.551968782690     steps=   86 RMS= 0.66087E-02 Markov E=    -121.552182290835     t=      302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4858 E=    -121.554490446816     steps=   67 RMS= 0.53479E-02 Markov E=    -121.551968782690     t=      302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4859 E=    -120.860889466401     steps=   68 RMS= 0.61253E-02 Markov E=    -121.554490446816     t=      302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4860 E=    -121.289418781650     steps=  108 RMS= 0.72507E-02 Markov E=    -121.554490446816     t=      302.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4861 E=    -119.147887766375     steps=  118 RMS= 0.67306E-02 Markov E=    -121.554490446816     t=      302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4862 E=    -120.883131760515     steps=   64 RMS= 0.78388E-02 Markov E=    -121.554490446816     t=      302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4863 E=    -121.111088928348     steps=   63 RMS= 0.56775E-02 Markov E=    -121.554490446816     t=      302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4864 E=    -120.906069902793     steps=   86 RMS= 0.78089E-02 Markov E=    -121.554490446816     t=      302.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4865 E=    -120.770457665653     steps=   94 RMS= 0.76714E-02 Markov E=    -121.554490446816     t=      302.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4866 E=    -119.507150571684     steps=  128 RMS= 0.79637E-02 Markov E=    -121.554490446816     t=      302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4867 E=    -120.215762841092     steps=   58 RMS= 0.66086E-02 Markov E=    -121.554490446816     t=      302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4868 E=    -121.553641410283     steps=   68 RMS= 0.75209E-02 Markov E=    -121.554490446816     t=      302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4869 E=    -121.451907509359     steps=  132 RMS= 0.75477E-02 Markov E=    -121.553641410283     t=      302.8
guidesymopt> initial guidesym value for identity orientation=    -19.71483050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04046705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01073371     iterations=     9 aa    -0.649871         2.22458         2.34565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95122341     iterations=     9 aa     -1.66882       -0.979129        -1.70742    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67079971     iterations=    11 aa      1.13903        -2.26214         1.29078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95122341     iterations=     8 aa      1.38522         1.10490        -1.56614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97160254     iterations=    11 aa      1.22059       -0.165129       -0.318508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28167430     iterations=    26 aa     -1.68216        -2.13414         1.35903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73883704     iterations=     9 aa      1.67058        -1.23016        -1.11769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73250748     iterations=    13 aa    -0.303550        0.601365        -1.79425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94752209     iterations=     9 aa    -0.462583        0.935208        0.436835    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82815200     iterations=    18 aa     -1.09546       -0.113329         1.51989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10479224     iterations=    15 aa      1.60743        0.120780        -1.97367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85781205     iterations=    18 aa     0.391514        0.104259E-01    -1.06273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71759491     iterations=     8 aa    -0.548032         1.22642        -1.92654    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82815200     iterations=     9 aa     0.898812         1.12535        -2.67593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19526824     iterations=     8 aa      2.97663       -0.440260       -0.272556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05368163     iterations=     8 aa     0.597329        -2.45309       -0.152476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67855057     iterations=     8 aa      1.55780        0.565362       -0.455873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80640717     iterations=    11 aa     0.114856        -2.84189       -0.196757E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82815200     iterations=    16 aa     -1.09459       -0.107990         1.51141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28167430     iterations=    16 aa     0.786407       -0.501764       -0.286860E-01
guidesymopt> BEST orientation guidesym value     -20.82815200     for aa     -1.095460365       -0.1133293979         1.519889334     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4519075     RMS=    0.7547655608E-02
guidesymcheck> mean and sd:         0.4149421214        0.2928879282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4309835900        0.3051750558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4870 E=    -120.509323670721     steps=  101 RMS= 0.76103E-02 Markov E=    -121.451907509359     t=      302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4871 E=    -121.082017377093     steps=   98 RMS= 0.49206E-02 Markov E=    -121.451907509359     t=      302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4872 E=    -121.542643107276     steps=   84 RMS= 0.68461E-02 Markov E=    -121.451907509359     t=      303.0
guidesymopt> initial guidesym value for identity orientation=    -19.70714814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51996261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11848181     iterations=     7 aa     0.422689       -0.686293       -0.282316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81973352     iterations=    10 aa      1.03181        -1.14681        -2.85518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29289927     iterations=    16 aa     -2.23362       -0.360578         1.00286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03973056     iterations=    12 aa     -1.01837        0.184251         1.96991    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81973352     iterations=    15 aa      1.14352       -0.551743        -2.22723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29289927     iterations=    17 aa     -1.54115         1.40601       -0.437669E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91798850     iterations=     8 aa     0.163164        0.328792         1.05454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82381552     iterations=    10 aa     -1.62501       -0.687306         1.18120    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81973352     iterations=    15 aa     0.989341        -2.28563         1.24596    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81973352     iterations=    17 aa    -0.187536        -2.25657        0.783340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89276572     iterations=    17 aa      1.38921         1.07994        -2.02504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83762321     iterations=     8 aa     -1.82653       -0.623460         1.36951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13021136     iterations=    10 aa     0.635423        -1.42070         1.64052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95116121     iterations=    14 aa      1.49868        0.717506        0.257738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51996261     iterations=    18 aa      1.88039        -1.98964        -1.46697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88429816     iterations=     8 aa    -0.911340         2.10841        -1.47883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19272587     iterations=    12 aa     0.135712       -0.269905         2.43253    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81973352     iterations=    13 aa      1.13866       -0.622023        -2.31238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13021136     iterations=    20 aa    -0.318075        -1.32948        0.572254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95760812     iterations=     9 aa    -0.899050        0.213577         2.25264    
guidesymopt> BEST orientation guidesym value     -20.81973352     for aa     0.9893406306        -2.285625368         1.245963336     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5426431     RMS=    0.6846099374E-02
guidesymcheck> mean and sd:         0.4391115111        0.3306814629 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439226894        0.3492207909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5891525700        2.8328644362       -3.6090736645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4873 E=    -120.730135023162     steps=   74 RMS= 0.62001E-02 Markov E=    -121.542643107276     t=      303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4874 E=    -119.585564733459     steps=  132 RMS= 0.68927E-02 Markov E=    -121.542643107276     t=      303.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4875 E=    -120.299402728325     steps=   87 RMS= 0.79081E-02 Markov E=    -121.542643107276     t=      303.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4876 E=    -121.364756986300     steps=   72 RMS= 0.75317E-02 Markov E=    -121.542643107276     t=      303.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4877 E=    -121.732094022907     steps=   60 RMS= 0.67294E-02 Markov E=    -121.542643107276     t=      303.3
guidesymopt> initial guidesym value for identity orientation=    -19.77993333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33754844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23292820     iterations=    15 aa     -1.38258       -0.173125        -1.47812    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92487947     iterations=     9 aa     0.251380        0.985908        0.937632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62222504     iterations=     9 aa     0.127995        -1.14542         1.77098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62222504     iterations=    12 aa     -1.41587         2.24333         1.41722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27108614     iterations=     7 aa    -0.813793         2.89824        0.286752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85621692     iterations=    10 aa     -1.02008        -1.08239         2.71413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02075180     iterations=    13 aa    -0.580571        0.745530         1.11184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02075180     iterations=    10 aa      1.83452        -1.54218        0.829217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08013305     iterations=    19 aa     0.690523         1.58266         2.16343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00315102     iterations=    10 aa      1.54630         1.08292        -1.60516    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92487947     iterations=    12 aa      1.00672        0.224636        -1.08050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45797446     iterations=    13 aa     -2.52769       -0.668530        0.972977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33754844     iterations=    10 aa    -0.779089         2.18756         1.08688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26479334     iterations=    11 aa      1.41207        0.635975        -1.53555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45861711     iterations=    11 aa    -0.411327        -1.24985        -2.13683    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71311426     iterations=     8 aa      2.27508        0.417859         1.28959    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92487947     iterations=     9 aa    -0.946846E-01    -2.28259        0.799916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45797446     iterations=     8 aa     0.524544       -0.592466       -0.991870E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00315102     iterations=     9 aa     -1.04333         1.31127        0.843526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71311426     iterations=    11 aa     0.859062        -1.84150       -0.281196    
guidesymopt> BEST orientation guidesym value     -20.92487947     for aa    -0.9468456760E-01    -2.282591044        0.7999156494     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7320940     RMS=    0.6729425206E-02
guidesymcheck> mean and sd:         0.4399789028        0.3601373150 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4364701321        0.3408924521 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4878 E=    -120.760287668892     steps=  112 RMS= 0.76318E-02 Markov E=    -121.732094022907     t=      303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4879 E=    -121.440720295228     steps=   87 RMS= 0.70280E-02 Markov E=    -121.732094022907     t=      303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4880 E=    -120.905856768952     steps=   81 RMS= 0.69482E-02 Markov E=    -121.732094022907     t=      303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4881 E=    -121.732600235270     steps=   60 RMS= 0.70463E-02 Markov E=    -121.732094022907     t=      303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4882 E=    -120.099783123888     steps=   69 RMS= 0.48242E-02 Markov E=    -121.732600235270     t=      303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4883 E=    -121.670392120161     steps=   73 RMS= 0.67566E-02 Markov E=    -121.732600235270     t=      303.6
guidesymopt> initial guidesym value for identity orientation=    -19.82192251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14706900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95664175     iterations=     8 aa     -1.97436       -0.955227       -0.403400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56159888     iterations=    10 aa     -1.04392        0.654527         2.69734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13346594     iterations=     7 aa    -0.386232        -2.29509         1.63040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92584910     iterations=    10 aa      1.23824        -1.73271       -0.233148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09487242     iterations=    14 aa      1.34548       -0.721516         1.43174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56008597     iterations=    14 aa      1.26288         1.95023        0.235650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13750742     iterations=    10 aa      1.32830       -0.179404        0.770766E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92584910     iterations=     8 aa    -0.676628        -2.31531        -1.20450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48266953     iterations=    11 aa    -0.326555        -1.24739        -2.04007    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95664175     iterations=    11 aa     0.110058        -2.31615        0.895708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22021900     iterations=     8 aa     -1.00878       -0.197526       -0.200651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13346594     iterations=    15 aa     0.594246E-01     1.73214         2.37376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22917631     iterations=    11 aa     0.300009        -1.81896        0.541248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57462850     iterations=    23 aa     0.362646       -0.707038       -0.477996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16548479     iterations=    10 aa    -0.260390        0.143781         1.58045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92584910     iterations=    10 aa      2.28971        0.473172         1.07026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22917631     iterations=    18 aa     -1.94854       -0.675333        -1.37835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13750742     iterations=     9 aa    -0.912394         1.78470        -1.26180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92584910     iterations=    13 aa      2.19026         1.22653         1.33975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70074480     iterations=     9 aa    -0.399100       -0.945648        0.838622    
guidesymopt> BEST orientation guidesym value     -20.95664175     for aa     0.1100584996        -2.316153023        0.8957077993     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6703921     RMS=    0.6756595073E-02
guidesymcheck> mean and sd:         0.4207489899        0.3446647820 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4294651371        0.3477180270 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4763925061        2.7428351994       -3.6024775726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4884 E=    -119.888227839243     steps=   90 RMS= 0.77660E-02 Markov E=    -121.670392120161     t=      303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4885 E=    -120.561905408465     steps=   68 RMS= 0.66660E-02 Markov E=    -121.670392120161     t=      303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4886 E=    -120.580405607220     steps=   77 RMS= 0.67969E-02 Markov E=    -121.670392120161     t=      303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4887 E=    -121.683897822921     steps=   91 RMS= 0.65338E-02 Markov E=    -121.670392120161     t=      303.8
guidesymopt> initial guidesym value for identity orientation=    -19.82776118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69243174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56654629     iterations=    19 aa     0.445208       -0.679099       -0.230185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80641378     iterations=    12 aa      1.40138        -1.08753        0.776381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57314512     iterations=     7 aa    -0.137114        -1.11159        -1.49785    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69243174     iterations=    17 aa     0.734317        -1.12219         2.44060    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76184207     iterations=    12 aa     0.941232        0.362228       -0.756235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28022816     iterations=     8 aa     -1.96848       -0.421826        -1.71370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62363253     iterations=    25 aa      1.22361         2.00184        0.266978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72790294     iterations=    18 aa    -0.656157        0.792069       -0.156435    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76184207     iterations=     8 aa      1.10773       -0.755500        -2.46137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68056902     iterations=    12 aa    -0.501601         2.12896       -0.784117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72790294     iterations=    18 aa     -1.07415        -1.17021         2.81176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72790294     iterations=    15 aa     0.648197        -2.06660       -0.557576    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76184207     iterations=    11 aa    -0.483675        -2.18174        0.647541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02998136     iterations=     9 aa     0.282547        0.912577E-01    0.463899E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28022816     iterations=    14 aa     0.609352         1.36539       -0.415903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32092458     iterations=    11 aa     -1.07952        -1.07992        0.817702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91237255     iterations=     8 aa    -0.139546       -0.236312       -0.913076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68056902     iterations=     7 aa     -2.16886       -0.975824         1.23734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48243336     iterations=    19 aa     -2.56171        0.100099        -1.05020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08433322     iterations=     8 aa     -1.07723         1.85105        -1.39102    
guidesymopt> BEST orientation guidesym value     -20.76184207     for aa      1.107729297       -0.7554998825        -2.461365897     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6838978     RMS=    0.6533797307E-02
guidesymcheck> mean and sd:         0.4568589460        0.3079864476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4353542829        0.2798600612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3267565289        2.0730239513       -3.7714248692
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4888 E=    -119.715050560509     steps=  130 RMS= 0.70542E-02 Markov E=    -121.683897822921     t=      303.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4889 E=    -121.682823038988     steps=   58 RMS= 0.79901E-02 Markov E=    -121.683897822921     t=      303.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4890 E=    -120.866242386320     steps=  105 RMS= 0.45635E-02 Markov E=    -121.682823038988     t=      304.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4891 E=    -121.121247737375     steps=   56 RMS= 0.69637E-02 Markov E=    -121.682823038988     t=      304.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4892 E=    -120.135187245345     steps=   88 RMS= 0.56429E-02 Markov E=    -121.682823038988     t=      304.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4893 E=    -120.765328021876     steps=  111 RMS= 0.65724E-02 Markov E=    -121.682823038988     t=      304.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4894 E=    -119.370840763253     steps=  152 RMS= 0.54999E-02 Markov E=    -121.682823038988     t=      304.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4895 E=    -119.348388178392     steps=   90 RMS= 0.65284E-02 Markov E=    -121.682823038988     t=      304.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4896 E=    -120.513316785119     steps=  166 RMS= 0.62713E-02 Markov E=    -121.682823038988     t=      304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4897 E=    -118.998396783690     steps=   95 RMS= 0.69650E-02 Markov E=    -121.682823038988     t=      304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4898 E=    -120.839709498807     steps=   70 RMS= 0.79885E-02 Markov E=    -121.682823038988     t=      304.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4899 E=    -120.952966376737     steps=  129 RMS= 0.49787E-02 Markov E=    -121.682823038988     t=      304.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4900 E=    -121.685457997655     steps=   73 RMS= 0.53845E-02 Markov E=    -121.682823038988     t=      304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4901 E=    -121.685141575994     steps=  106 RMS= 0.68738E-02 Markov E=    -121.685457997655     t=      304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4902 E=    -121.685701360152     steps=   62 RMS= 0.51314E-02 Markov E=    -121.685141575994     t=      304.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4903 E=    -121.301301827048     steps=   63 RMS= 0.73225E-02 Markov E=    -121.685701360152     t=      304.7
guidesymopt> initial guidesym value for identity orientation=    -19.64150223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73670848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42415618     iterations=    19 aa     -1.00184        0.157063         1.20267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83195558     iterations=    14 aa     -2.75299        0.576525        0.405205E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82192349     iterations=    10 aa     -1.68286         1.01543       -0.754158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47970344     iterations=    15 aa     0.986112        0.309894         2.24738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50291755     iterations=     8 aa     0.908613       -0.551909        0.230143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07681700     iterations=     9 aa     0.299161         1.98605         1.63490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50291755     iterations=    11 aa     -1.39662         1.55127       -0.200631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50167845     iterations=    16 aa     0.414411         2.18815        0.660086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50167845     iterations=    22 aa     -1.11085         2.25217         1.27822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50291755     iterations=    11 aa      1.15893        0.121087         1.39397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97815702     iterations=    16 aa      2.92139       -0.718554        0.382850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50167845     iterations=    16 aa     -1.15463        0.463049        -2.13069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50291755     iterations=     6 aa     0.346670        -1.06254        -1.04852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82192349     iterations=     8 aa      1.03910       -0.857384        -1.21458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74913622     iterations=     9 aa     -2.63660         1.38642        0.403985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50934566     iterations=    12 aa     -1.17023        -1.39955         2.90394    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73670848     iterations=    24 aa     0.858393        0.482082       -0.616057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07681700     iterations=     7 aa      1.43475        0.920294        0.446799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74913622     iterations=    10 aa     0.233088       -0.240325         1.56071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41266987     iterations=    11 aa     -2.37579       -0.732462         1.21873    
guidesymopt> BEST orientation guidesym value     -20.73670848     for aa     0.5948093292        0.7636514722        0.1149019448     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3013018     RMS=    0.7322515923E-02
guidesymcheck> mean and sd:         0.4264353478        0.2842794902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4202037514        0.2735456688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.2930338978        2.5316650742       -3.5408672771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4904 E=    -121.227345993946     steps=   90 RMS= 0.78992E-02 Markov E=    -121.301301827048     t=      304.8
guidesymopt> initial guidesym value for identity orientation=    -19.90853948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88505258    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15948860     iterations=     9 aa     -1.04685        -2.73288       -0.168666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02824964     iterations=    12 aa     -2.70168         1.62627        0.181522    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88505258     iterations=    11 aa    -0.819312        -2.04095        0.366172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58861081     iterations=    17 aa     -1.24077        0.340845        -2.00862    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88505258     iterations=    10 aa      1.15524       -0.515748        -2.31528    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88505258     iterations=    13 aa    -0.861116        -2.02041        0.342493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25734946     iterations=    19 aa      1.45564        -1.74642        -1.47299    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25533811     iterations=    15 aa     -1.13296         1.19300         1.46239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25734946     iterations=    21 aa      1.05682         1.74882        0.937709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58861081     iterations=    10 aa     -1.15901       -0.705865E-01    -1.43924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25734946     iterations=    12 aa      1.88570       -0.771221       -0.916064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03632544     iterations=    14 aa    -0.332637         2.16406        -1.29955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25533811     iterations=     8 aa      2.32162       -0.355769         2.09873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25533811     iterations=    12 aa     -1.69505        0.774259         2.00973    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88505258     iterations=    12 aa      1.56319        -2.09353         1.33570    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88505258     iterations=    16 aa     0.570808        0.780253        0.134900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00594638     iterations=    14 aa    -0.917672        0.155300        -2.88430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59250389     iterations=    14 aa      2.21534         1.24111         1.40619    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04048736     iterations=    17 aa     -2.70082       -0.847906        0.259111    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88505258     iterations=    14 aa    -0.684419        -2.10148        0.440619    
guidesymopt> BEST orientation guidesym value     -20.88505258     for aa      1.563188220        -2.093527440         1.335703789     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2273460     RMS=    0.7899228148E-02
guidesymcheck> mean and sd:         0.4194740532        0.2772583884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.2898065598        1.2898065598       -2.8577749470
guidesymcheck> mean and sd:         0.4456955875        0.3053909880 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4905 E=    -121.048981028170     steps=   95 RMS= 0.60532E-02 Markov E=    -121.227345993946     t=      304.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4906 E=    -121.602466466548     steps=   70 RMS= 0.64595E-02 Markov E=    -121.227345993946     t=      304.9
guidesymopt> initial guidesym value for identity orientation=    -20.04653816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99413748    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33534966     iterations=     9 aa      1.93127        0.373240        -1.05232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21399993     iterations=    17 aa     -2.66658         1.74742        0.207872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25019814     iterations=    20 aa    -0.550332        -1.28326        -1.00491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86274325     iterations=    14 aa     -1.50771        0.561140        0.223916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40785617     iterations=    12 aa    -0.361305        -1.82433        0.251442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18735065     iterations=    10 aa      1.12022        0.669702        -2.06729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21399993     iterations=    11 aa      2.74471         1.21852       -0.387233E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70567887     iterations=     7 aa      2.27666       -0.144952        0.699646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16649867     iterations=    18 aa    -0.428078       -0.184878         2.83697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65964901     iterations=    13 aa      1.91623         1.03257       -0.491562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65964901     iterations=    16 aa      2.29635        -1.31257        -1.44188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94482756     iterations=     9 aa     -1.38917        0.867097       -0.540236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65964901     iterations=    15 aa      2.36294       -0.951983        -1.35037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68495043     iterations=    10 aa     -2.51517       -0.285300        0.930376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25019814     iterations=     9 aa    -0.201092        -1.33286       -0.577582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68495043     iterations=    21 aa      2.45943         1.63988        -1.29188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25019814     iterations=    10 aa      1.16621       -0.845681         1.26139    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65964901     iterations=    41 aa     0.592580         2.08564        0.438714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86274325     iterations=     8 aa     -1.43647        -1.39867         1.85355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33534966     iterations=    10 aa     -1.54882         1.69778         1.73023    
guidesymopt> BEST orientation guidesym value     -20.99413748     for aa      1.019093005        0.1486612463        -1.390243066     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.6024665     RMS=    0.6459467045E-02
guidesymcheck> mean and sd:         0.4188530328        0.3013532693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4537465522        0.3629010723 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6855913565        2.1627013172       -4.0840629178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4907 E=    -119.453763922894     steps=   85 RMS= 0.60266E-02 Markov E=    -121.602466466548     t=      305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4908 E=    -121.610522899742     steps=   64 RMS= 0.64746E-02 Markov E=    -121.602466466548     t=      305.0
guidesymopt> initial guidesym value for identity orientation=    -20.05245909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66347815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64833988     iterations=    10 aa     -2.53435         1.39423         1.57096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15617929     iterations=     7 aa    -0.293546        0.111964         1.64894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64833988     iterations=    20 aa    -0.773655       -0.652894       -0.385120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39077026     iterations=     9 aa     -2.09832       -0.295258        -1.39073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15576987     iterations=     9 aa      2.96151       -0.756363       -0.105877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15617929     iterations=    19 aa    -0.200411        0.205331        0.789300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23713032     iterations=    11 aa     0.450102        -1.26489        0.303196    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99587472     iterations=    13 aa      1.13705        -2.22940         1.15291    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99587472     iterations=    12 aa     -2.12311         1.91666        -1.45064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15576987     iterations=    16 aa    -0.817815E-01   -0.731405E-01    0.571252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81793572     iterations=     9 aa    -0.342570         1.75265        -1.33408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67003326     iterations=    16 aa      2.08256       -0.601003        0.606991    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99587472     iterations=     9 aa     -1.57232        -1.54541       -0.147566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02514267     iterations=     6 aa    -0.539716         2.74344       -0.852662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25169294     iterations=     9 aa     0.705101       -0.323129         1.71197    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99587472     iterations=     8 aa      1.09298       -0.697734E-01    -1.77972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67003326     iterations=    11 aa    -0.597070        -2.28428        -1.15320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21140837     iterations=    11 aa     -1.28033         1.05592        -1.54531    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99587472     iterations=    12 aa     0.637604        0.693182       -0.151052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66347815     iterations=    12 aa     -2.52064       -0.383435        0.942945    
guidesymopt> BEST orientation guidesym value     -20.99587472     for aa     -2.123113624         1.916656282        -1.450643353     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6105229     RMS=    0.6474619771E-02
guidesymcheck> mean and sd:         0.4514273361        0.3689677635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4178951092        0.3069178527 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4909 E=    -120.520953013418     steps=   80 RMS= 0.72182E-02 Markov E=    -121.610522899742     t=      305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4910 E=    -121.277525829326     steps=  122 RMS= 0.69369E-02 Markov E=    -121.610522899742     t=      305.2
guidesymopt> initial guidesym value for identity orientation=    -20.12922486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07353471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60878426     iterations=    14 aa    -0.638310       -0.506197       -0.207962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63383758     iterations=     8 aa     -1.50100         1.47034       -0.142009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54174137     iterations=    11 aa     0.653179        -1.12282         2.26813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08960651     iterations=    13 aa    -0.145851E-01   -0.701212       -0.435338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20349443     iterations=     8 aa    -0.453530        -1.29199       -0.744079    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07353471     iterations=    13 aa     -1.78604        -1.26604       -0.335212    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30520280     iterations=    12 aa     -1.74271       -0.965523        -1.04847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12567549     iterations=    11 aa      1.78369       -0.504965        -1.43828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21933526     iterations=    13 aa     -3.14434       -0.626264       -0.409935    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07353471     iterations=    16 aa      1.30761        -2.15090         1.24226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89826360     iterations=     9 aa    -0.100187         2.44060       -0.681844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30520280     iterations=     9 aa     -1.79667       -0.898676        -1.10188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21933526     iterations=    15 aa     0.197793        0.277651        -2.30061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06077782     iterations=     8 aa     0.636795         1.60108        0.384087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63383758     iterations=     9 aa    -0.576103         2.11886       -0.762081    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07353471     iterations=    11 aa    -0.615159         1.05516         2.14482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60878426     iterations=    14 aa     0.835680         2.21600        0.424664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32376177     iterations=    26 aa     0.670336       -0.906676         1.86030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89826360     iterations=    14 aa     -2.30863        0.646291        0.532837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89826360     iterations=    18 aa     -2.22065        0.848841        0.446148    
guidesymopt> BEST orientation guidesym value     -21.07353471     for aa     0.6871296877        0.6906181511       -0.2259375819     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2775258     RMS=    0.6936924437E-02
guidesymcheck> mean and sd:         0.4168561538        0.3232155975 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4380491756        0.3615126111 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4911 E=    -120.649066652515     steps=  116 RMS= 0.58737E-02 Markov E=    -121.277525829326     t=      305.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4912 E=    -120.213538371806     steps=  245 RMS= 0.72758E-02 Markov E=    -121.277525829326     t=      305.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4913 E=    -121.121235858906     steps=  188 RMS= 0.79191E-02 Markov E=    -121.277525829326     t=      305.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4914 E=    -121.276811162575     steps=   52 RMS= 0.71330E-02 Markov E=    -121.277525829326     t=      305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4915 E=    -120.016933952326     steps=  110 RMS= 0.52454E-02 Markov E=    -121.276811162575     t=      305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4916 E=    -121.269782746523     steps=   71 RMS= 0.77220E-02 Markov E=    -121.276811162575     t=      305.7
guidesymopt> initial guidesym value for identity orientation=    -20.11832765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13832740    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13832740     iterations=    10 aa      1.29809        -2.13555         1.25327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04086788     iterations=    13 aa     0.360510         2.44485       -0.315756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89947609     iterations=     9 aa     0.804645       -0.231115        0.988434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09246514     iterations=    15 aa     0.330105        -2.72875        0.785094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13501426     iterations=     9 aa    -0.693253E-02    0.592637       -0.843997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09246514     iterations=     6 aa     -2.42051         1.30267       -0.785277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10900399     iterations=     9 aa     -3.04351         1.35646       -0.137120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19008138     iterations=    15 aa    -0.644522        0.312078        0.110953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65552152     iterations=    12 aa     0.633396         2.29094        0.499175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78029116     iterations=    14 aa     0.849009         1.12775        -2.46811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21916750     iterations=    12 aa     0.499123E-01     1.81086       -0.194097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08238498     iterations=    12 aa    -0.786098        -2.16823         1.51327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14129276     iterations=     9 aa     0.537561        -3.06964       -0.564328E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20965405     iterations=     8 aa    -0.676583        0.301140         2.62334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39810563     iterations=    11 aa      1.27380        -1.24943        -1.31656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08238498     iterations=    10 aa      1.20647       -0.177395       -0.241015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21916750     iterations=    12 aa     -1.00414         1.56163        0.652502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14129276     iterations=    11 aa     -1.25833         2.91359        0.467885E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89947609     iterations=    21 aa     -1.75501         1.55051        0.788887E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40542484     iterations=     8 aa      1.24515       -0.429170        -1.58505    
guidesymopt> BEST orientation guidesym value     -21.13832740     for aa     0.5190775588        0.8418735641        0.1845309883     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2697827     RMS=    0.7722007600E-02
guidesymcheck> mean and sd:         0.4159132742        0.3346537328 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4260549042        0.3625723796 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4917 E=    -121.278176046044     steps=   60 RMS= 0.74388E-02 Markov E=    -121.269782746523     t=      305.7
guidesymopt> initial guidesym value for identity orientation=    -20.10425013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12242404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09776514     iterations=    12 aa     -2.57796        0.644696       -0.631388    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12242404     iterations=    10 aa      1.18025        -2.16973         1.20857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89524902     iterations=     9 aa    -0.263832       -0.922625        -1.96182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75190885     iterations=    13 aa     -1.12671        0.456882E-01     1.39107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05605437     iterations=     7 aa     0.346783         1.01502       -0.800823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89524902     iterations=    10 aa     0.622712       -0.507036        0.225434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75190885     iterations=    16 aa     0.890770E-01     1.14404        -1.51151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89524902     iterations=    24 aa     -1.19020         2.02918       -0.234690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09525587     iterations=     9 aa     0.267057         1.73310        0.716149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89524902     iterations=    15 aa     0.536911       -0.594899       -0.644228E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63967993     iterations=    11 aa      2.27833        -1.55668        -1.19590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12668950     iterations=     6 aa    -0.356716E-01    0.205230E-01   -0.340110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07572550     iterations=     9 aa     -2.43459        -1.97316       -0.339689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63967993     iterations=     7 aa    -0.212173E-01   -0.905279         1.39433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63967993     iterations=    13 aa      2.00622         1.18341       -0.274072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07202286     iterations=    10 aa      1.17552        0.381760        0.552348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08587046     iterations=    14 aa     -1.64556        0.670684        -1.67326    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89524902     iterations=    10 aa      2.66104         1.54753        -1.26585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05605437     iterations=     8 aa    -0.752027        -2.01615       -0.558235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07572550     iterations=    13 aa      2.92093        0.811878        0.294976    
guidesymopt> BEST orientation guidesym value     -21.12242404     for aa      1.180250589        -2.169727586         1.208569650     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2781760     RMS=    0.7438756316E-02
guidesymcheck> mean and sd:         0.4267368842        0.3662345434 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4173578687        0.3362394469 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4918 E=    -119.831368960357     steps=  138 RMS= 0.75895E-02 Markov E=    -121.278176046044     t=      305.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4919 E=    -121.064398748807     steps=   70 RMS= 0.55425E-02 Markov E=    -121.278176046044     t=      305.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4920 E=    -120.738384555243     steps=   72 RMS= 0.57168E-02 Markov E=    -121.278176046044     t=      305.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4921 E=    -119.279184511796     steps=  104 RMS= 0.77992E-02 Markov E=    -121.278176046044     t=      306.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4922 E=    -121.270933769354     steps=   55 RMS= 0.74457E-02 Markov E=    -121.278176046044     t=      306.0
guidesymopt> initial guidesym value for identity orientation=    -20.11117199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13833034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77897137     iterations=    12 aa      2.22121       -0.231180        0.822443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32031853     iterations=     7 aa     0.929516        -1.76082         1.04344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77897137     iterations=    21 aa      1.39624        -1.58904       -0.407371E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13833034     iterations=    12 aa     0.213349        0.995479        0.808014    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13833034     iterations=    11 aa     -2.12493         1.85813        -1.51606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77897137     iterations=    22 aa      2.15491       -0.449396        0.710932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21774971     iterations=    16 aa     -1.56575       -0.670216        -2.06770    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13833034     iterations=    13 aa      1.20786       -0.585743        -2.44377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65542199     iterations=     8 aa    -0.212289         2.47265        0.816943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13477722     iterations=    10 aa    -0.856735         3.05142        0.539594E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18655633     iterations=     7 aa    -0.143995        0.803465        -1.69132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55275026     iterations=    17 aa     -1.85853         1.03299        0.163211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95276888     iterations=    12 aa      1.68349       -0.422337        -1.08757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65542199     iterations=     7 aa    -0.126674       -0.865602         1.17735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77897137     iterations=     9 aa    -0.997475        0.363857        0.846268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89724590     iterations=    10 aa     -2.46221        0.114001        0.716633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89724590     iterations=    12 aa    -0.418822        -3.43061         1.13613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77897137     iterations=     9 aa     -1.15913       -0.825292E-01     1.59786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99623119     iterations=    10 aa      1.02625         1.54543        0.867165    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13833034     iterations=    11 aa     0.986189        0.338231        -1.07425    
guidesymopt> BEST orientation guidesym value     -21.13833034     for aa     0.9861887257        0.3382310281        -1.074248245     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2709338     RMS=    0.7445665530E-02
guidesymcheck> mean and sd:         0.4157711262        0.3350481239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4251190351        0.3624355149 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4923 E=    -121.090302491236     steps=   88 RMS= 0.78858E-02 Markov E=    -121.270933769354     t=      306.1
guidesymopt> initial guidesym value for identity orientation=    -19.84183168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57529676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95817713     iterations=    13 aa      1.79083        -2.34436        0.658488E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95817713     iterations=     9 aa    -0.222165        0.484490E-01     1.85907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01062061     iterations=    11 aa      1.60446         1.26751        -1.34641    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63638611     iterations=    14 aa     -1.15181        0.954406         2.75757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01062061     iterations=    12 aa    -0.680011         1.69546        0.417153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57529676     iterations=    12 aa    -0.488615E-01   -0.878885        -1.54529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50318811     iterations=    17 aa     0.184203         1.00507        -1.54421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57529676     iterations=    19 aa     -2.51610       -0.629506        0.937688    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03569534     iterations=     7 aa     0.178727         1.53811        -2.06508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57529676     iterations=    13 aa     0.813586         1.03961         3.13845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50318811     iterations=    16 aa     0.484304E-01    -2.31863       -0.675633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50318811     iterations=    20 aa     -1.07790       -0.969325         2.94169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67349813     iterations=     9 aa      2.07353        0.124414         1.81058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01746829     iterations=    10 aa      1.17707        0.755644        -1.09663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39034534     iterations=     7 aa    -0.339468         2.23850       -0.579149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97554516     iterations=    16 aa      1.34495       -0.569464         2.78780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01746829     iterations=     8 aa      1.65348       -0.233664E-01    -2.02313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57529676     iterations=    10 aa     0.649678E-01   -0.849344        -1.29882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85239310     iterations=     6 aa      2.74765        -1.01646        0.759292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57529676     iterations=    19 aa     0.719446       -0.359164        0.650669    
guidesymopt> BEST orientation guidesym value     -20.63638611     for aa     -1.151807770        0.9544064372         2.757569148     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0903025     RMS=    0.7885755324E-02
guidesymcheck> mean and sd:         0.4424209166        0.3156606450 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4628936738        0.3536752683 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4924 E=    -120.001278938930     steps=  139 RMS= 0.46875E-02 Markov E=    -121.090302491236     t=      306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4925 E=    -121.407861019131     steps=   64 RMS= 0.64710E-02 Markov E=    -121.090302491236     t=      306.2
guidesymopt> initial guidesym value for identity orientation=    -19.99825181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07431092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98854622     iterations=    16 aa     0.769895         1.24543         1.71744    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.07431092     iterations=     8 aa     0.685326E-01    0.303675E-01   -0.733121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64124559     iterations=     9 aa      1.56899       -0.123460        0.657118    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36221708     iterations=    10 aa     0.816732        0.807193        0.353426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91925701     iterations=     7 aa     0.618901        0.425824        -2.67453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98854622     iterations=     6 aa    -0.794203        -2.10998         1.52538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85814615     iterations=     8 aa      1.83689        -1.46664        -2.14755    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55570194     iterations=     9 aa      1.31830         2.17503        -1.00512    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66307952     iterations=     7 aa     -1.51278        -1.54044       -0.110242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98854622     iterations=     9 aa     0.732669         1.28740         1.77559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53927737     iterations=    23 aa     -1.12679       -0.417486         2.37200    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20219374     iterations=     9 aa     -1.11155         1.43850       -0.331102E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94341303     iterations=     9 aa     0.730858E-01     1.04942       -0.352275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02655721     iterations=    10 aa    -0.793715E-01     1.78328       -0.448057E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04262950     iterations=     7 aa     0.680906E-01    -2.73391        0.780981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60346926     iterations=    13 aa     -2.32426        0.676288        0.499004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53927737     iterations=    13 aa     0.410793        0.992272        -1.86985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02977650     iterations=    13 aa      2.52507         1.66680       -0.896319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02655721     iterations=    11 aa     -1.07515         1.50922        0.772179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79246144     iterations=    19 aa     -1.28243        0.872652         1.08590    
guidesymopt> BEST orientation guidesym value     -20.66307952     for aa     -1.512778270        -1.540439343       -0.1102418991     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4078610     RMS=    0.6470991825E-02
guidesymcheck> mean and sd:         0.4559546736        0.3479924453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5771096877        1.5771096877       -3.4237102750
guidesymcheck> mean and sd:         0.4453589693        0.3273859700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4926 E=    -120.800504565539     steps=  171 RMS= 0.60561E-02 Markov E=    -121.407861019131     t=      306.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4927 E=    -119.651094713999     steps=   73 RMS= 0.73218E-02 Markov E=    -121.407861019131     t=      306.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4928 E=    -118.528474910523     steps=   68 RMS= 0.76292E-02 Markov E=    -121.407861019131     t=      306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4929 E=    -121.407778248075     steps=   64 RMS= 0.72805E-02 Markov E=    -121.407861019131     t=      306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4930 E=    -121.406018789004     steps=   63 RMS= 0.60611E-02 Markov E=    -121.407778248075     t=      306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4931 E=    -121.473258148996     steps=   55 RMS= 0.78442E-02 Markov E=    -121.406018789004     t=      306.6
guidesymopt> initial guidesym value for identity orientation=    -20.08040743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19494351    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55836625     iterations=    15 aa    -0.580454         2.51860         1.19182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48897176     iterations=    15 aa    -0.813696        -2.30055       -0.957376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98419306     iterations=    11 aa      1.07226         1.11716       -0.996910    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69954412     iterations=     7 aa      1.76470        -2.03621         1.37659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82497645     iterations=     8 aa     -1.57671        0.541188         1.52639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71976818     iterations=    12 aa     -1.68706        -1.00596         1.38496    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69954412     iterations=    11 aa     0.519863        -2.34256         1.00405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22440360     iterations=    13 aa     0.972236         1.13339         2.40252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48897176     iterations=    18 aa     -1.12440       -0.850395         2.90079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22440360     iterations=     8 aa     0.495494        -1.04946        -1.07900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05896464     iterations=    11 aa    -0.591143       -0.727538       -0.557988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11153608     iterations=    10 aa     -1.73778         1.90552       -0.248083    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69954412     iterations=     7 aa      1.12189       -0.608500        -2.41117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55836625     iterations=     7 aa      2.32179       -0.341463       -0.752014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00034350     iterations=     7 aa    -0.569384        0.280487         2.13908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94507082     iterations=    16 aa     -1.32139        0.972033        -1.10273    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69954412     iterations=    10 aa     0.454389        0.845155        0.436837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11153608     iterations=    19 aa     0.583241        0.436150         2.21470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55836625     iterations=    10 aa    -0.976208        0.400066        -1.76219    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69954412     iterations=    18 aa     -2.18062       -0.608622       -0.627880    
guidesymopt> BEST orientation guidesym value     -20.69954412     for aa     0.5198632995        -2.342560492         1.004049911     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4732581     RMS=    0.7844165971E-02
guidesymcheck> mean and sd:         0.4594229154        0.3450290556 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5012738454        1.5012738454       -3.6658312720
guidesymcheck> mean and sd:         0.4400454672        0.3216868192 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4932 E=    -119.456342625029     steps=  160 RMS= 0.76196E-02 Markov E=    -121.473258148996     t=      306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4933 E=    -120.582712988681     steps=   98 RMS= 0.76017E-02 Markov E=    -121.473258148996     t=      306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4934 E=    -121.337641507676     steps=   63 RMS= 0.54581E-02 Markov E=    -121.473258148996     t=      306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4935 E=    -121.474356064757     steps=   62 RMS= 0.63854E-02 Markov E=    -121.473258148996     t=      306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4936 E=    -121.474363005215     steps=   84 RMS= 0.57590E-02 Markov E=    -121.474356064757     t=      306.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4937 E=    -120.720965808687     steps=  116 RMS= 0.64760E-02 Markov E=    -121.474363005215     t=      307.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4938 E=    -121.474090006157     steps=   65 RMS= 0.59064E-02 Markov E=    -121.474363005215     t=      307.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4939 E=    -120.939762242601     steps=  109 RMS= 0.47660E-02 Markov E=    -121.474090006157     t=      307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4940 E=    -121.474114343296     steps=   63 RMS= 0.61155E-02 Markov E=    -121.474090006157     t=      307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4941 E=    -121.478076044932     steps=   60 RMS= 0.57371E-02 Markov E=    -121.474114343296     t=      307.1
guidesymopt> initial guidesym value for identity orientation=    -20.12000397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35770327    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79707711     iterations=    10 aa     -1.13730        0.134662         2.58192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35770327     iterations=     8 aa      2.38225         2.21222        0.638555E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55089162     iterations=     9 aa      1.07164       -0.276493        -1.86842    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62983328     iterations=    14 aa     -2.02186       -0.530548       -0.513459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31375504     iterations=    11 aa      2.03661         1.78097        -1.21853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57865874     iterations=     8 aa    -0.978807        0.247104        -1.70783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35770327     iterations=    19 aa    -0.145711        0.939177E-01     2.95151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78709173     iterations=    11 aa     -1.71117       -0.289842         1.67103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41042053     iterations=     9 aa      1.16443         1.92863        -1.53803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59658896     iterations=    19 aa     0.637159        -2.20195       -0.365861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85780288     iterations=     7 aa      1.21637       -0.606033E-03   -0.239169E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26752901     iterations=     5 aa    -0.864501         2.15468       -0.398219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55089162     iterations=    11 aa      1.03898       -0.484328E-01    -1.49893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59658896     iterations=    18 aa    -0.730675        0.510581        0.619386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12597102     iterations=     8 aa     -1.53962        -2.18581       -0.417958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35770327     iterations=    12 aa     0.419875        -3.01556        0.103201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85780288     iterations=    13 aa     -1.41246         1.54903        -1.09130    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62983328     iterations=    12 aa      1.07265        0.312186       -0.699262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59658896     iterations=    17 aa      2.37978         1.43956         1.29787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55089162     iterations=    10 aa      1.06746       -0.597550        -2.31952    
guidesymopt> BEST orientation guidesym value     -20.62983328     for aa      1.072650745        0.3121864133       -0.6992620323     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4780760     RMS=    0.5737142110E-02
guidesymcheck> mean and sd:         0.4938843294        0.4039800794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.1415128793        2.1415128793       -3.8556728220
guidesymcheck> mean and sd:         0.5048822728        0.4350890800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3062515533        2.3098510610       -3.8091273723
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4942 E=    -120.866815656109     steps=  114 RMS= 0.59508E-02 Markov E=    -121.478076044932     t=      307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4943 E=    -120.018209045494     steps=   92 RMS= 0.72811E-02 Markov E=    -121.478076044932     t=      307.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4944 E=    -120.600432192184     steps=  105 RMS= 0.79129E-02 Markov E=    -121.478076044932     t=      307.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4945 E=    -121.473968276156     steps=   79 RMS= 0.64623E-02 Markov E=    -121.478076044932     t=      307.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4946 E=    -119.481732102761     steps=  126 RMS= 0.76753E-02 Markov E=    -121.478076044932     t=      307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4947 E=    -121.226008789105     steps=  123 RMS= 0.60997E-02 Markov E=    -121.478076044932     t=      307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4948 E=    -120.728880875607     steps=   64 RMS= 0.78847E-02 Markov E=    -121.478076044932     t=      307.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4949 E=    -121.477711651931     steps=   62 RMS= 0.79523E-02 Markov E=    -121.478076044932     t=      307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4950 E=    -120.446213431307     steps=   80 RMS= 0.60023E-02 Markov E=    -121.477711651931     t=      307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4951 E=    -120.174688585399     steps=   67 RMS= 0.79244E-02 Markov E=    -121.477711651931     t=      307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4952 E=    -119.503801451186     steps=  119 RMS= 0.58504E-02 Markov E=    -121.477711651931     t=      307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4953 E=    -119.461396072492     steps=  128 RMS= 0.67202E-02 Markov E=    -121.477711651931     t=      307.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4954 E=    -120.197453529181     steps=  149 RMS= 0.63938E-02 Markov E=    -121.477711651931     t=      307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4955 E=    -121.004374150426     steps=   68 RMS= 0.77958E-02 Markov E=    -121.477711651931     t=      307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4956 E=    -120.794874396834     steps=  100 RMS= 0.64445E-02 Markov E=    -121.477711651931     t=      308.0
guidesymopt> initial guidesym value for identity orientation=    -20.11066166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15600598    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41735103     iterations=    15 aa     0.128711        0.944262        -1.33094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30137222     iterations=    10 aa    -0.740428E-01    0.113805         1.36588    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51746335     iterations=     8 aa      1.01303        0.366800       -0.628982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48590078     iterations=    12 aa     0.756457        0.522722       -0.114590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41735103     iterations=    12 aa      1.31507        -1.84279        0.425452E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79356607     iterations=     7 aa     -2.04227         1.09955        -1.86385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89912073     iterations=     9 aa      2.78675        0.892001        0.487100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34862552     iterations=    10 aa    -0.330406E-01     2.30731        -1.22334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08693367     iterations=     8 aa     0.636099        -1.64588         1.07075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41735103     iterations=    13 aa    -0.952363        0.191178         1.47364    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68055510     iterations=    13 aa    -0.697128       -0.559139        0.198316E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30137222     iterations=    12 aa      1.25033        -2.76216        0.966181E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68055510     iterations=    10 aa    -0.193010         2.46142        0.984891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02449753     iterations=    18 aa     0.470851        -1.67115        0.789071E-03
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99321154     iterations=    12 aa    -0.808820        0.757454        0.396617E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90236397     iterations=     9 aa    -0.970493       -0.811945       -0.871750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41735103     iterations=     8 aa      2.45809       -0.135647        0.930744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51746335     iterations=     8 aa     0.795700        0.696613        0.428164E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96093860     iterations=    12 aa     0.652621         1.87149         1.36251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08693367     iterations=     8 aa      1.77199        0.196063        -1.72872    
guidesymopt> BEST orientation guidesym value     -20.68055510     for aa    -0.6971284598       -0.5591393661        0.1983164937E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7948744     RMS=    0.6444484430E-02
guidesymcheck> mean and sd:         0.4974405234        0.3715492877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8777190993        1.8777190993       -3.7221107108
guidesymcheck> mean and sd:         0.4417328102        0.3014916029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4499891918        1.5575726309       -3.6367358217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4957 E=    -119.438113405834     steps=  109 RMS= 0.67895E-02 Markov E=    -120.794874396834     t=      308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4958 E=    -120.591644139324     steps=   85 RMS= 0.73680E-02 Markov E=    -120.794874396834     t=      308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4959 E=    -119.755558032408     steps=   91 RMS= 0.58346E-02 Markov E=    -120.794874396834     t=      308.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4960 E=    -120.239196170259     steps=  127 RMS= 0.74127E-02 Markov E=    -120.794874396834     t=      308.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4961 E=    -119.620509233326     steps=   83 RMS= 0.53260E-02 Markov E=    -120.794874396834     t=      308.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4962 E=    -119.099217627720     steps=   74 RMS= 0.79279E-02 Markov E=    -120.794874396834     t=      308.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4963 E=    -119.254407342974     steps=  161 RMS= 0.54637E-02 Markov E=    -120.794874396834     t=      308.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4964 E=    -120.793785006043     steps=   63 RMS= 0.73802E-02 Markov E=    -120.794874396834     t=      308.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4965 E=    -120.255658241387     steps=   94 RMS= 0.76519E-02 Markov E=    -120.793785006043     t=      308.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4966 E=    -119.333226711036     steps=   87 RMS= 0.70698E-02 Markov E=    -120.793785006043     t=      308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4967 E=    -120.032104441178     steps=   69 RMS= 0.79590E-02 Markov E=    -120.793785006043     t=      308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4968 E=    -118.863504081959     steps=   84 RMS= 0.64586E-02 Markov E=    -120.793785006043     t=      308.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4969 E=    -119.823127669749     steps=  109 RMS= 0.77969E-02 Markov E=    -120.793785006043     t=      308.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4970 E=    -119.087579186558     steps=  103 RMS= 0.73040E-02 Markov E=    -120.793785006043     t=      308.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4971 E=    -118.526651419242     steps=  139 RMS= 0.65106E-02 Markov E=    -120.793785006043     t=      308.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4972 E=    -120.082308411300     steps=  108 RMS= 0.78595E-02 Markov E=    -120.793785006043     t=      308.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4973 E=    -120.446135888375     steps=  111 RMS= 0.67540E-02 Markov E=    -120.793785006043     t=      309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4974 E=    -120.372221402153     steps=   86 RMS= 0.79081E-02 Markov E=    -120.793785006043     t=      309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4975 E=    -119.466440723613     steps=   97 RMS= 0.78557E-02 Markov E=    -120.793785006043     t=      309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4976 E=    -120.540042462188     steps=   78 RMS= 0.73789E-02 Markov E=    -120.793785006043     t=      309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4977 E=    -120.245992620634     steps=  113 RMS= 0.60454E-02 Markov E=    -120.793785006043     t=      309.2
guidesymopt> initial guidesym value for identity orientation=    -19.72833756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40439858    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40439858     iterations=     7 aa     0.595548        -2.19194       -0.270633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03252587     iterations=    14 aa     -2.93429        0.747010        0.859368    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40439858     iterations=    12 aa     -3.05967       -0.598678        -1.39835    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40439858     iterations=    10 aa     -1.09940       -0.131442         2.15310    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46344864     iterations=     9 aa    -0.287880         1.16133         2.01433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80966430     iterations=    14 aa     -1.61869         2.48309       -0.209824    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46344864     iterations=     9 aa     0.926606        0.365002       -0.594731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16871385     iterations=    13 aa     -1.06085        0.460593        0.205116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11950893     iterations=     8 aa     -1.30208        -1.30128        -1.13938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34354085     iterations=    10 aa     -1.58708         1.52934        0.294409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80966430     iterations=     8 aa     0.195562        0.182731         2.09552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09080273     iterations=    10 aa      1.08451       -0.306928        0.357636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80966430     iterations=     8 aa     0.194320       -0.108657       -0.415390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07256199     iterations=     9 aa     0.333570        0.682590       -0.202549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98735609     iterations=    10 aa      1.12109         1.52903        0.880328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03252587     iterations=     7 aa      2.42026         1.23064       -0.574036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92362958     iterations=    13 aa     0.662809         1.14726        0.148709    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46344864     iterations=    15 aa     0.989619        0.225486       -0.871041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05832076     iterations=     8 aa     -3.13857        0.640708       -0.164294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15980639     iterations=    25 aa    -0.993805        -1.16809        -2.30818    
guidesymopt> BEST orientation guidesym value     -20.46344864     for aa     0.9896186233        0.2254855284       -0.8710414110     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2459926     RMS=    0.6045434699E-02
guidesymcheck> mean and sd:         0.4870808193        0.3653000622 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6387868330        1.6387868330       -3.7298720226
      61        1.7123372966        1.7123372966       -3.3644567597
guidesymcheck> suggest replacing atom       61 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4978 E=     -119.8187108286 steps=   96 RMS= 0.68538E-02                               t=      309.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4979 E=     -120.4131888040 steps=  101 RMS= 0.51948E-02                               t=      309.4
guidesymcheck> mean and sd:         0.4952232681        0.3688379464 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6952124102        1.8457003973       -3.5104507302
guidesymcheck> new minimum improves the energy from     -120.2459926     to     -120.4131888    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4980 E=    -120.272484520019     steps=   76 RMS= 0.73548E-02 Markov E=    -120.413188803969     t=      309.4
guidesymopt> initial guidesym value for identity orientation=    -19.73826510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68708565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62111653     iterations=     8 aa    -0.416640         2.58252        0.628589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02628254     iterations=     8 aa     0.606818       -0.201385        0.206066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27828188     iterations=    10 aa    -0.104040         1.08084        -1.19327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61126794     iterations=    15 aa      2.36771        0.373081       -0.637918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20073507     iterations=    10 aa    -0.145802        0.104824         1.67266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31419987     iterations=    10 aa     0.450318        -1.28528       -0.249523E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12395153     iterations=    12 aa      2.47522        -1.18725         1.12545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13213799     iterations=    10 aa     -1.39129         1.17871       -0.963350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32455755     iterations=     9 aa     -2.04040        -1.52519       -0.144258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49687515     iterations=     7 aa     -1.29361       -0.337429       -0.913763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32455755     iterations=     8 aa     0.109029        0.624223         1.10796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19121971     iterations=    10 aa    -0.538812        -1.03320        -1.93762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62111653     iterations=    15 aa    -0.763156        0.872154        -3.35940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27828188     iterations=    16 aa      2.20007         1.36913         1.41293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31419987     iterations=     9 aa    -0.228951         1.77640       -0.321869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43871589     iterations=     7 aa     -2.09852       -0.233671       -0.825254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02628254     iterations=     7 aa    -0.475153         2.64308       -0.729747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48486336     iterations=     8 aa     -2.25176        0.961895        -1.18813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21970210     iterations=    22 aa     0.325400         2.51663        -1.06672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16600197     iterations=     7 aa    -0.325220         1.26336        -1.39855    
guidesymopt> BEST orientation guidesym value     -20.68708565     for aa    -0.9529800060        0.4344120787        -1.856161601     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2724845     RMS=    0.7354780980E-02
guidesymcheck> mean and sd:         0.5536767108        0.5093384007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.3044348677        2.3044348677       -3.5248866740
guidesymcheck> mean and sd:         0.4967248813        0.4097038158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.1486280665        2.7617152390       -3.4352339323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4981 E=    -119.051240079961     steps=  116 RMS= 0.64157E-02 Markov E=    -120.272484520019     t=      309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4982 E=    -120.272668774260     steps=   58 RMS= 0.51672E-02 Markov E=    -120.272484520019     t=      309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4983 E=    -119.873156996809     steps=  156 RMS= 0.75249E-02 Markov E=    -120.272668774260     t=      309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4984 E=    -120.135190463674     steps=   65 RMS= 0.72366E-02 Markov E=    -120.272668774260     t=      309.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4985 E=    -119.602160780135     steps=  115 RMS= 0.55262E-02 Markov E=    -120.272668774260     t=      309.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4986 E=    -120.014967190330     steps=  100 RMS= 0.66330E-02 Markov E=    -120.272668774260     t=      309.8
guidesymopt> initial guidesym value for identity orientation=    -20.29070294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02921042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67842751     iterations=    11 aa      2.09449         1.50327         1.43270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84718018     iterations=    10 aa     0.427321       -0.807016       -0.388907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47748951     iterations=     8 aa    -0.675086        -1.74409         1.84383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50970827     iterations=    12 aa     -2.45074        0.965187       -0.350851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72298174     iterations=    14 aa      2.29928        0.454185         2.04910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84718018     iterations=    12 aa     0.347315         2.37058       -0.870600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52661923     iterations=     7 aa      2.10627         1.53033       -0.588675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38328104     iterations=    14 aa     0.206722        0.295404E-01     2.45642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86641832     iterations=     5 aa      2.50271        -1.04726       -0.836190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45180824     iterations=    12 aa     -1.55545        0.337541         1.28866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86641832     iterations=     9 aa      1.30630         2.12467        0.274610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52661923     iterations=     7 aa     0.560397       -0.525550         1.95387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56619669     iterations=     8 aa    -0.815804        -2.57594       -0.401433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49972225     iterations=     8 aa    -0.973261         1.19555       -0.658182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57913764     iterations=    13 aa     0.772447        -1.13444        0.372487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72298174     iterations=    15 aa     -1.55246        0.581982         1.59072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70432572     iterations=    11 aa    -0.967039        0.529065         1.07013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52678721     iterations=     4 aa     0.603419         2.01347       -0.686337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38328104     iterations=    10 aa     0.192338       -0.102249E-01     2.06775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72298174     iterations=     8 aa      1.13426        -1.34284        0.716338    
guidesymopt> BEST orientation guidesym value     -21.02921042     for aa     -1.045020933        0.2452845253E-01    -1.669696402     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0149672     RMS=    0.6632962536E-02
guidesymcheck> mean and sd:         0.4849877703        0.4580555633 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.8626625770        1.8626625770       -3.7842513902
      16        2.0507426875        2.0507426875       -3.4632474367
guidesymcheck> suggest replacing atom       16 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4987 E=     -118.9929708855 steps=   56 RMS= 0.61978E-02                               t=      309.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4988 E=     -119.7346957928 steps=   60 RMS= 0.63252E-02                               t=      309.9
guidesymcheck> mean and sd:         0.4653189879        0.3936175878 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7030735973        3.4884672319       -3.4635175160
       6        1.8539645597        3.3326073169       -3.5851093238
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4989 E=     -119.6657724434 steps=   66 RMS= 0.63731E-02                               t=      309.9
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       4990 E=     -118.6334788108 steps=   75 RMS= 0.76789E-02                               t=      310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4991 E=    -118.614039029023     steps=  100 RMS= 0.79890E-02 Markov E=    -120.014967190330     t=      310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4992 E=    -119.392504954673     steps=   71 RMS= 0.79352E-02 Markov E=    -120.014967190330     t=      310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4993 E=    -120.444113741634     steps=   80 RMS= 0.72896E-02 Markov E=    -120.014967190330     t=      310.1
guidesymopt> initial guidesym value for identity orientation=    -20.53864596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12831086    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21502931     iterations=     6 aa      1.74722         1.18034         1.02598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55962390     iterations=    16 aa      2.02330        0.416903       -0.434580E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55432998     iterations=    11 aa    -0.131458         1.25526       -0.209452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50953999     iterations=     8 aa    -0.375440         1.76784       -0.367277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81799775     iterations=    12 aa    -0.633773       -0.881684        -2.29802    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88850476     iterations=    12 aa     -2.26674       -0.707849E-01    0.619068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55432998     iterations=    14 aa     -1.26896        0.629887         1.50408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50953999     iterations=     8 aa      1.70022        0.313830         2.07512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52498830     iterations=    10 aa     -1.38775         1.11097         1.32316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43941452     iterations=    14 aa     0.287521        0.824057         2.52957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05079808     iterations=    11 aa    -0.994947E-01    0.930760         1.55487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63604486     iterations=    19 aa     0.457965        -1.90369       -0.487029    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12831086     iterations=     8 aa     0.192786         1.17418         1.13929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65961183     iterations=     7 aa      1.55174       -0.242181       -0.290810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52498830     iterations=    10 aa      1.81797       -0.587409         1.86115    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16820020     iterations=     8 aa     -1.05309        0.169028        -1.85265    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63604486     iterations=    11 aa     0.670560         1.28929        -1.84610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51668883     iterations=    12 aa    -0.610815E-01    -1.40244         1.00586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60385165     iterations=    16 aa    -0.386051        0.640235       -0.407682    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59133379     iterations=     7 aa     -3.12935        0.886737E-02   -0.385758    
guidesymopt> BEST orientation guidesym value     -21.16820020     for aa     -1.053088896        0.1690281982        -1.852653309     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4441137     RMS=    0.7289609832E-02
guidesymcheck> mean and sd:         0.4145650684        0.3289117777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0273024156        2.0273024156       -3.9460048201
guidesymcheck> mean and sd:         0.4036097405        0.2998758289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6603577148        2.6254380430       -3.4757357440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4994 E=    -120.085384432853     steps=   63 RMS= 0.70275E-02 Markov E=    -120.444113741634     t=      310.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4995 E=    -120.347743238276     steps=   79 RMS= 0.73696E-02 Markov E=    -120.444113741634     t=      310.2
guidesymopt> initial guidesym value for identity orientation=    -20.56905209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79967719    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00440875     iterations=     8 aa      1.14337        0.299535       -0.952301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79967719     iterations=    22 aa     0.387059         2.49861        -1.22488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64464020     iterations=    16 aa     0.863009E-01     1.05650        -1.42352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88629547     iterations=    14 aa    -0.748887       -0.454558       -0.546157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79967719     iterations=    13 aa      1.01534        0.136692         1.20168    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00440875     iterations=    10 aa    -0.470336E-01     1.25226         1.43736    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00440875     iterations=    11 aa    -0.385233E-01     1.25040         1.42575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60047745     iterations=    10 aa      2.07902         2.35882        0.633334E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48772310     iterations=    14 aa    -0.768326        0.732478       -0.187046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50494743     iterations=    13 aa    -0.128133         1.41592        0.341117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55740665     iterations=    10 aa     -1.12419        -2.73185       -0.315770E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43427268     iterations=    11 aa     -1.32947       -0.969864        0.918493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39064224     iterations=     9 aa     -1.80551         1.34193         1.71563    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00440875     iterations=    11 aa      2.21128        -1.67731         1.74689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89952928     iterations=    25 aa      1.97615         1.88820        -1.20382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88629547     iterations=    12 aa      2.06854        -2.00472        -1.32775    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00440875     iterations=    15 aa     -1.75929        -1.00816       -0.346497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48772310     iterations=    12 aa    -0.123322         1.16689        -1.44723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88629547     iterations=     9 aa      2.31879        -1.42747        -1.23522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43427268     iterations=     6 aa     -1.44260        0.755319       -0.813541    
guidesymopt> BEST orientation guidesym value     -21.00440875     for aa    -0.3852327550E-01     1.250402199         1.425753289     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3477432     RMS=    0.7369599827E-02
guidesymcheck> mean and sd:         0.4428030510        0.3206176808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5858493538        1.5858493538       -3.1236927776
guidesymcheck> mean and sd:         0.4291884229        0.3099514964 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4310588980        2.8178388202       -3.5734422940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4996 E=    -120.331558880751     steps=   82 RMS= 0.60007E-02 Markov E=    -120.347743238276     t=      310.3
guidesymopt> initial guidesym value for identity orientation=    -20.62016939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66401835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59376513     iterations=    15 aa    -0.603140        -1.03925         1.37711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59376513     iterations=    16 aa      1.82348        -1.29155        -1.05659    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11953313     iterations=    13 aa     0.741695        0.857642        0.169343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85614817     iterations=    12 aa    -0.884312       -0.803502        -2.53742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57901465     iterations=     9 aa     -1.57677       -0.142364        0.843696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51467261     iterations=    10 aa      2.34030        0.653699        0.576633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65833440     iterations=    12 aa     0.679719         1.26096       -0.683474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65833440     iterations=    12 aa      1.33883        0.845576        -1.50546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91886624     iterations=    10 aa     -1.55677         2.22574         1.19026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69252214     iterations=    14 aa    -0.279498        0.918375       -0.435191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62037598     iterations=    14 aa      2.71646        -1.42265        0.286193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85614817     iterations=    14 aa     0.803441       -0.421763         1.00080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78992370     iterations=    25 aa    -0.267545E-02    -1.14052        -1.87855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50054582     iterations=    13 aa    -0.831051        0.298583        -2.71201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51467261     iterations=    13 aa      1.45917         2.33100         1.11775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65833440     iterations=    10 aa     0.754327         1.22978       -0.774980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53894644     iterations=    13 aa     -1.16859       -0.569764E-01     1.27272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36759310     iterations=     6 aa     0.655306        -1.22832        0.778174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57901465     iterations=    18 aa     -1.50951        0.283602        0.409210    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11953313     iterations=    11 aa     -2.12203       -0.127371       -0.873248    
guidesymopt> BEST orientation guidesym value     -21.11953313     for aa     0.7416951178        0.8576421089        0.1693426181     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3315589     RMS=    0.6000708589E-02
guidesymcheck> mean and sd:         0.4323799956        0.3284858112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5356750774        1.5356750774       -3.5805801788
guidesymcheck> mean and sd:         0.4306901808        0.3350687594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7147389875        3.2504140649       -3.5805801788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4997 E=    -119.294381565339     steps=   68 RMS= 0.73800E-02 Markov E=    -120.331558880751     t=      310.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4998 E=    -118.742374538689     steps=   87 RMS= 0.74954E-02 Markov E=    -120.331558880751     t=      310.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       4999 E=    -120.311067437546     steps=   64 RMS= 0.73240E-02 Markov E=    -120.331558880751     t=      310.5
guidesymopt> initial guidesym value for identity orientation=    -20.59604170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61274047    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69537372     iterations=    10 aa      2.02817       -0.915983        0.554259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49939993     iterations=    11 aa     0.515914        0.721969         2.96219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59010208     iterations=     7 aa    -0.200160        -1.72123       -0.487520E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13764503     iterations=    23 aa     -1.15359         1.27169         2.63637    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13764503     iterations=    11 aa     -1.18441        -1.60717        0.260466    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13764503     iterations=    20 aa     -2.14518        0.695454        -1.27211    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13764503     iterations=    14 aa     0.234672         1.20755         1.13536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29069831     iterations=     9 aa     -1.07853        0.478607         2.16709    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13764503     iterations=    33 aa     0.595434         1.00797        0.536758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85731836     iterations=    16 aa     -1.02809         2.38299         1.05819    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13764503     iterations=    13 aa     -1.53208        -1.26607       -0.561439E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35537943     iterations=    10 aa     0.145452         1.78662        0.665714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78914953     iterations=    16 aa    -0.999082         2.05562       -0.105145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52410607     iterations=    14 aa     0.489432        -1.72181        -1.28977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30684553     iterations=    12 aa     -1.90904        -2.00986        0.238233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35537943     iterations=    14 aa      1.89561        0.318215        -1.22847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78943113     iterations=    19 aa    -0.720034         2.58619         1.04143    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13764503     iterations=    14 aa     0.597135         1.00674        0.533605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69537372     iterations=    21 aa    -0.210050        0.979366       -0.814995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69537372     iterations=    12 aa      2.35733       -0.449491E-01    0.972077    
guidesymopt> BEST orientation guidesym value     -21.13764503     for aa     0.2346718022         1.207550510         1.135360322     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3110674     RMS=    0.7324033358E-02
guidesymcheck> mean and sd:         0.4281008813        0.3389496270 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7611041000        1.7611041000       -3.9556772715
guidesymcheck> mean and sd:         0.4358445063        0.3502908778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7396627281        3.0870227589       -3.5986262641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5000 E=    -120.497691033698     steps=   65 RMS= 0.55435E-02 Markov E=    -120.311067437546     t=      310.6
guidesymopt> initial guidesym value for identity orientation=    -20.58682805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61660185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41889881     iterations=    12 aa     -2.32688         1.36241       -0.447126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26930121     iterations=     9 aa     0.842730         2.65751         1.00526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26938389     iterations=     9 aa     0.391383        0.612006        -1.34432    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63760430     iterations=    10 aa    -0.427923E-01    0.355661E-01     1.19021    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04766478     iterations=    21 aa     0.504987E-01   -0.907671         1.91256    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27595271     iterations=    11 aa     -2.13293        0.360819        -1.14227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38349504     iterations=    11 aa    -0.747165       -0.133245        -2.27510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40387779     iterations=    10 aa     -1.56540        -1.97706        0.763502E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78144485     iterations=    12 aa     -1.89142        -1.84024        -1.40995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61660185     iterations=    13 aa    -0.404729         3.28963       -0.441013E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04766478     iterations=    10 aa      2.38846        0.378075       -0.429043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63537615     iterations=     7 aa     0.603790        0.614028         2.75664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48737059     iterations=     9 aa     0.429900        -1.74131        0.533999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61660185     iterations=     9 aa      2.09982        -2.16178        0.189937    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27595271     iterations=    21 aa     -2.11412        0.831061        -1.36518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82877328     iterations=    27 aa     0.960474        0.294605         1.82082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52702930     iterations=     8 aa      1.21487        -1.58512        -2.10113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78144485     iterations=    10 aa     0.214646         1.07914        -1.47345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40492984     iterations=    11 aa      1.90632       -0.635480         2.06641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52702930     iterations=     7 aa    -0.188230        -1.85393         1.45294    
guidesymopt> BEST orientation guidesym value     -21.27595271     for aa     -2.132932286        0.3608192430        -1.142274170     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4976910     RMS=    0.5543506910E-02
guidesymcheck> mean and sd:         0.4035015095        0.3310068899 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7543944740        1.7543944740       -3.5666786048
guidesymcheck> mean and sd:         0.4211064697        0.3888363565 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7786554591        2.0391415337       -3.9613503591
      16        2.2045546117        2.4872950934       -3.5194299438
guidesymcheck> suggest replacing atom       16 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5001 E=     -118.9987698473 steps=   52 RMS= 0.62488E-02                               t=      310.6
guidesymcheck> suggest replacing atom       18 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5002 E=     -120.4967713801 steps=   59 RMS= 0.75395E-02                               t=      310.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5003 E=    -119.752124533959     steps=   91 RMS= 0.64915E-02 Markov E=    -120.497691033698     t=      310.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5004 E=    -119.157329544875     steps=  151 RMS= 0.61736E-02 Markov E=    -120.497691033698     t=      310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5005 E=    -120.497035823865     steps=   70 RMS= 0.72723E-02 Markov E=    -120.497691033698     t=      310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5006 E=    -120.310128630861     steps=   57 RMS= 0.75851E-02 Markov E=    -120.497035823865     t=      310.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5007 E=    -120.444847745108     steps=   64 RMS= 0.72741E-02 Markov E=    -120.497035823865     t=      310.9
guidesymopt> initial guidesym value for identity orientation=    -20.60218468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77567009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59668649     iterations=    11 aa     0.546670        -2.37922         1.70784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59668649     iterations=     8 aa     0.766077         1.03973        0.984805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43099414     iterations=    11 aa     -1.69383        0.566923        0.605077    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77567009     iterations=    13 aa    -0.142098        0.893893       -0.736320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74309157     iterations=    13 aa     -2.09452        0.853839        0.303710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74309157     iterations=    18 aa     -2.16491        -1.47243         1.20289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53146516     iterations=    10 aa      1.68230        0.189914         2.09571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61396487     iterations=     9 aa     0.546313        -1.69067         2.64057    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77567009     iterations=    20 aa    -0.727599        -2.31270       -0.866264    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30195732     iterations=     8 aa     0.246888         1.26169         1.06724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11952101     iterations=     8 aa      2.32910        -1.30444        -1.26924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69297863     iterations=     9 aa      2.29622         1.61486        -1.33638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69297863     iterations=     9 aa     0.920295       -0.279446         1.30198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74309157     iterations=    13 aa     -1.74341         1.41309       -0.123419E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77567009     iterations=    17 aa     0.938302        -2.05817       -0.132837    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69202038     iterations=    12 aa     -2.62365         1.74289       -0.119303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80865014     iterations=    11 aa     0.795922        -1.94736       -0.857599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63715959     iterations=     9 aa    -0.490132         1.07078         2.52501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69202038     iterations=     7 aa      3.16919        0.237465        0.105227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77567009     iterations=    10 aa     0.914061        -2.06980       -0.145475    
guidesymopt> BEST orientation guidesym value     -21.30195732     for aa     0.2468875508         1.261693417         1.067236635     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4448477     RMS=    0.7274056908E-02
guidesymcheck> mean and sd:         0.4020075456        0.3868970106 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.7676207936        1.7676207936       -3.5019639061
      18        2.3111364351        2.3111364351       -3.9551569514
guidesymcheck> suggest replacing atom       18 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5008 E=     -119.6686429760 steps=   97 RMS= 0.77641E-02                               t=      311.0
guidesymcheck> suggest replacing atom       16 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5009 E=     -118.9431197184 steps=   41 RMS= 0.79660E-02                               t=      311.0
guidesymcheck> mean and sd:         0.3958957617        0.3453377717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9238999332        4.2350363683       -3.2696047101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5010 E=    -119.775045387942     steps=   96 RMS= 0.69568E-02 Markov E=    -120.444847745108     t=      311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5011 E=    -119.866756989029     steps=   73 RMS= 0.66176E-02 Markov E=    -120.444847745108     t=      311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5012 E=    -120.206487110227     steps=  104 RMS= 0.62200E-02 Markov E=    -120.444847745108     t=      311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5013 E=    -119.879060603230     steps=   80 RMS= 0.62818E-02 Markov E=    -120.444847745108     t=      311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5014 E=    -119.951147683428     steps=  107 RMS= 0.72253E-02 Markov E=    -120.444847745108     t=      311.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5015 E=    -120.351815589369     steps=   84 RMS= 0.53837E-02 Markov E=    -120.444847745108     t=      311.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5016 E=    -118.797145798322     steps=  152 RMS= 0.59577E-02 Markov E=    -120.444847745108     t=      311.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5017 E=    -120.105708546891     steps=  111 RMS= 0.65165E-02 Markov E=    -120.444847745108     t=      311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5018 E=    -119.497916756864     steps=   60 RMS= 0.77574E-02 Markov E=    -120.444847745108     t=      311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5019 E=    -119.299291881103     steps=  111 RMS= 0.71297E-02 Markov E=    -120.444847745108     t=      311.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5020 E=    -119.919254071455     steps=  103 RMS= 0.79377E-02 Markov E=    -120.444847745108     t=      311.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5021 E=    -120.154576454576     steps=   66 RMS= 0.60765E-02 Markov E=    -120.444847745108     t=      311.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5022 E=    -120.445837527449     steps=   56 RMS= 0.77795E-02 Markov E=    -120.444847745108     t=      311.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5023 E=    -120.445154307949     steps=   59 RMS= 0.72511E-02 Markov E=    -120.445837527449     t=      311.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5024 E=    -119.449122986325     steps=   94 RMS= 0.71310E-02 Markov E=    -120.445154307949     t=      311.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5025 E=    -119.984532173874     steps=  102 RMS= 0.75720E-02 Markov E=    -120.445154307949     t=      311.8
guidesymopt> initial guidesym value for identity orientation=    -20.52254723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75044296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72342943     iterations=     9 aa     0.582870       -0.692270       -0.368294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46081319     iterations=     8 aa     0.349376         1.78262        0.642457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64732145     iterations=    17 aa     -1.72453       -0.882155        0.116454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57594910     iterations=    23 aa     -1.49180       -0.566942       -0.225237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36029048     iterations=    15 aa      1.34925       -0.307388E-02    -1.33298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04167283     iterations=    14 aa    -0.987853E-01     2.36929        0.766534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63735967     iterations=    15 aa      1.92053        0.534378       -0.187396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82948734     iterations=    11 aa     0.690120         2.34911       -0.850839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45681597     iterations=    13 aa     0.291626        0.709585       -0.656159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72342943     iterations=    14 aa     -1.36755         1.79379       -0.265316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45637574     iterations=     8 aa     0.401690         1.72287        0.260127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75044296     iterations=    12 aa    -0.481399        -2.13928       -0.860314    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36029048     iterations=     6 aa     -2.00837         1.22880        -1.61605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64732145     iterations=     9 aa     0.709561         1.05585         1.03319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62633288     iterations=    25 aa     0.133206E-01    0.774146E-01   -0.529545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73673039     iterations=    13 aa     -1.21219        0.519417E-02     1.61237    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36029048     iterations=    16 aa    -0.822224        -1.75621        0.484123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82948734     iterations=    11 aa    -0.283595E-01   -0.910731        -1.13388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46197510     iterations=    13 aa     -1.08202         1.65679        0.484978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00300989     iterations=     7 aa     0.489975         2.41047        0.664095    
guidesymopt> BEST orientation guidesym value     -21.36029048     for aa      1.349252932       -0.3073876233E-02    -1.332977019     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9845322     RMS=    0.7572028173E-02
guidesymcheck> mean and sd:         0.3710342510        0.3104059862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5282547931        1.5282547931       -4.0154611163
guidesymcheck> mean and sd:         0.4214089812        0.4177666944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.3299694078        3.4699800112       -3.2126592669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5026 E=    -120.292113117787     steps=   52 RMS= 0.73982E-02 Markov E=    -119.984532173874     t=      311.9
guidesymopt> initial guidesym value for identity orientation=    -20.50395788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65744937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44305750     iterations=     6 aa     -1.67384        0.124047        -1.95436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30341184     iterations=     8 aa     0.630705        0.440003        -2.05621    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85801486     iterations=     6 aa     0.557628       -0.672163        0.236606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51690807     iterations=    11 aa     0.908542        0.463567E-01   -0.948768E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41093939     iterations=     8 aa    -0.572104        -1.69644         2.15657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51607191     iterations=    10 aa      1.31693        0.191191         1.41990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47981636     iterations=     9 aa     -1.74675       -0.964059        -1.33987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36035601     iterations=    10 aa     0.319798         1.80408       -0.291756    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89383503     iterations=    12 aa      2.47691       -0.126373       -0.593221    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26802479     iterations=    13 aa      1.33075       -0.147289        -1.51173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36035601     iterations=    10 aa      1.31766       -0.782728         1.66677    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26802479     iterations=    28 aa      1.35463       -0.413737        -1.82017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62769187     iterations=    13 aa    -0.928139        -2.87563       -0.121521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42463699     iterations=     8 aa    -0.453355        0.681686        -1.84482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63832582     iterations=    11 aa     -1.45239       -0.171156         2.30496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32560660     iterations=     7 aa     0.272518E-01    0.557455        -1.85957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85801486     iterations=    13 aa    -0.785833         2.14087       -0.225730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51690807     iterations=     7 aa     -1.09946        -2.20668         1.01838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00403639     iterations=    11 aa      1.19402        -3.04444        -1.38014    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26802479     iterations=     7 aa     0.682228        0.986571        0.357581    
guidesymopt> BEST orientation guidesym value     -21.26802479     for aa     0.6822275681        0.9865705380        0.3575811019     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2921131     RMS=    0.7398177860E-02
guidesymcheck> mean and sd:         0.3975491240        0.3615374813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.7328261180        1.7328261180       -3.5473826592
      18        1.9138234705        1.9138234705       -4.0040265485
guidesymcheck> suggest replacing atom       18 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5027 E=     -118.8074669690 steps=   71 RMS= 0.72895E-02                               t=      312.0
guidesymcheck> suggest replacing atom       16 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5028 E=     -118.3651241326 steps=   50 RMS= 0.71858E-02                               t=      312.0
guidesymcheck> mean and sd:         0.4003894474        0.3408420470 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5020391974        2.4908045848       -3.4113112996
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5029 E=    -119.553513158348     steps=  105 RMS= 0.70021E-02 Markov E=    -120.292113117787     t=      312.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5030 E=    -119.208460310725     steps=   78 RMS= 0.60776E-02 Markov E=    -120.292113117787     t=      312.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5031 E=    -120.024452952628     steps=   68 RMS= 0.63658E-02 Markov E=    -120.292113117787     t=      312.2
guidesymopt> initial guidesym value for identity orientation=    -20.51445471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06398575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86211490     iterations=     8 aa    -0.556905E-01     2.34045       -0.585967    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38445808     iterations=    13 aa     0.460870       -0.296784        -1.74316    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73531944     iterations=    26 aa      1.98705         2.06015         1.53981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86211490     iterations=    22 aa     -2.47467        -1.17921         1.26334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69675620     iterations=    14 aa      3.10795        0.234427E-01    0.336950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54896476     iterations=    14 aa     0.116593         1.15930       -0.913053    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09003311     iterations=    12 aa     -2.16615        0.648923E-01   -0.981019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86211490     iterations=    19 aa    -0.671897E-01     2.33890       -0.581116    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09003311     iterations=    13 aa     0.703372        0.883456        0.230009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28571124     iterations=    10 aa      1.58241       -0.506180         2.02844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86211490     iterations=    14 aa     0.931294       -0.213194         1.40505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47764375     iterations=     6 aa    -0.945544        -1.30049         2.43137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86211490     iterations=    17 aa     -2.40761        0.328181        0.846126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47764375     iterations=     7 aa      1.80426       -0.821513        0.853913E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40534511     iterations=    10 aa     -1.15579         2.34568        -1.06709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69675620     iterations=    14 aa    -0.987409E-01    0.198698        0.762182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25593421     iterations=    10 aa    -0.735553       -0.883826        -1.63229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26317790     iterations=    16 aa     0.828357         2.93637       -0.465035    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09003311     iterations=    20 aa     -2.19721        0.429974        -1.16025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86211490     iterations=    23 aa     0.788025         2.32978       -0.909564    
guidesymopt> BEST orientation guidesym value     -21.09003311     for aa     -2.197207001        0.4299736638        -1.160248385     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0244530     RMS=    0.6365823383E-02
guidesymcheck> mean and sd:         0.4658923637        0.4171801138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9276355733        1.9276355733       -3.4632163645
guidesymcheck> mean and sd:         0.4424232026        0.3929876309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9025962586        2.0331755422       -3.5494636501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5032 E=    -120.089803436574     steps=   77 RMS= 0.77269E-02 Markov E=    -120.024452952628     t=      312.3
guidesymopt> initial guidesym value for identity orientation=    -20.37927522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12886975    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29781290     iterations=     6 aa     -1.59751        0.357034         1.61849    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61300389     iterations=    18 aa     0.954616       -0.340758        0.508358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63056506     iterations=    10 aa      2.26410        -2.01248        0.196832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63136805     iterations=    21 aa    -0.651368        0.743593        0.481953E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65832638     iterations=    16 aa      2.58079        0.845383         1.27020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16583907     iterations=    11 aa     -1.44461       -0.648067E-01    -2.07942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33105017     iterations=     5 aa    -0.893046       -0.676763        0.355871    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30966000     iterations=    18 aa     0.896738         2.03087         1.70464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22229379     iterations=     9 aa     0.208557         2.12047        -1.73178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63136805     iterations=    14 aa     0.150982E-01     1.06933        -1.28957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61300389     iterations=    11 aa     -1.72693        -2.06863         1.47066    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12886975     iterations=    13 aa    -0.398241        -2.06611        0.756388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63056506     iterations=    11 aa    -0.268593E-01    0.166482        0.400964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29781290     iterations=    15 aa     -1.81963       -0.178779         2.07591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30966000     iterations=    11 aa      1.73621       -0.466282       -0.176526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74054363     iterations=    15 aa      1.74091         2.08690        -1.30455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46502502     iterations=     8 aa     -1.26412         1.44166        0.258587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65832638     iterations=    10 aa      1.93127        -1.27140        0.529730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99085089     iterations=    14 aa     0.536643       -0.928948         2.31535    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12886975     iterations=    14 aa     -1.22648        -1.60827        0.185859    
guidesymopt> BEST orientation guidesym value     -21.12886975     for aa    -0.6242109355E-02     1.241535788         1.418488745     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0898034     RMS=    0.7726924302E-02
guidesymcheck> mean and sd:         0.4306223388        0.3635646114 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9301652789        1.9301652789       -3.4590753280
guidesymcheck> mean and sd:         0.4282857315        0.3293588552 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4679458164        1.9535611921       -2.9305930630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5033 E=    -119.316493235441     steps=  116 RMS= 0.63378E-02 Markov E=    -120.089803436574     t=      312.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5034 E=    -119.315595888703     steps=   60 RMS= 0.66728E-02 Markov E=    -120.089803436574     t=      312.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5035 E=    -119.136397847734     steps=  104 RMS= 0.68889E-02 Markov E=    -120.089803436574     t=      312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5036 E=    -118.864348461158     steps=   89 RMS= 0.64789E-02 Markov E=    -120.089803436574     t=      312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5037 E=    -119.759847409673     steps=   97 RMS= 0.79114E-02 Markov E=    -120.089803436574     t=      312.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5038 E=    -120.044157917896     steps=   64 RMS= 0.78751E-02 Markov E=    -120.089803436574     t=      312.6
guidesymopt> initial guidesym value for identity orientation=    -20.31742797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03275502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78386904     iterations=     8 aa    -0.122038       -0.870970         1.20031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51733981     iterations=    22 aa    -0.421785E-01    -2.31810       -0.522122    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03275502     iterations=    16 aa      1.81386        -1.89562         1.72237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51733981     iterations=    18 aa     -1.09629       -0.885239E-01     2.15492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71697244     iterations=     8 aa     -2.42806       -0.219792        0.979846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37202934     iterations=    23 aa     -1.87813         1.57429        -1.08653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71697244     iterations=     9 aa     -2.43094       -0.252396        0.991304    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26811011     iterations=    11 aa     0.145073         1.57448        0.564322E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31115202     iterations=    10 aa    -0.485043        0.716742         2.47235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55961121     iterations=     7 aa     0.686704        -2.91120        0.523797E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37202934     iterations=    10 aa     0.259564         1.07578         1.80076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51733981     iterations=    15 aa      2.36924       -0.544776        0.868082    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32129456     iterations=     8 aa    -0.991133        -2.34086        -1.64460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55961121     iterations=    10 aa     -2.58902         1.92749       -0.199424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21528716     iterations=     6 aa     0.989683         1.22150        0.560457    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03275502     iterations=    20 aa    -0.847879        -1.82393        0.476814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35567570     iterations=    11 aa     -1.95566         2.58488        0.407594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42054578     iterations=     8 aa    -0.753204         2.48387         1.84543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45876398     iterations=    12 aa     0.289251        -2.14724       -0.430269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04126740     iterations=     9 aa    -0.301820         1.00866        -2.03685    
guidesymopt> BEST orientation guidesym value     -21.03275502     for aa    -0.8478788226        -1.823933257        0.4768143152     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0441579     RMS=    0.7875055914E-02
guidesymcheck> mean and sd:         0.4501392295        0.3943123983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9933869066        1.9933869066       -3.0519560503
guidesymcheck> mean and sd:         0.4428669354        0.3790231196 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.7308080773        3.7241949838       -3.0519560503
      16        1.8402999463        2.7938265098       -3.4615380837
guidesymcheck> suggest replacing atom       16 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5039 E=     -119.6505993473 steps=   68 RMS= 0.52397E-02                               t=      312.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5040 E=     -120.0235432245 steps=  104 RMS= 0.70682E-02                               t=      312.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5041 E=    -119.357466332085     steps=   77 RMS= 0.79438E-02 Markov E=    -120.044157917896     t=      312.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5042 E=    -119.570603756938     steps=   73 RMS= 0.75809E-02 Markov E=    -120.044157917896     t=      312.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5043 E=    -119.831032705094     steps=  109 RMS= 0.58560E-02 Markov E=    -120.044157917896     t=      312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5044 E=    -119.511957876178     steps=   89 RMS= 0.76072E-02 Markov E=    -120.044157917896     t=      312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5045 E=    -118.900353157314     steps=  114 RMS= 0.51469E-02 Markov E=    -120.044157917896     t=      313.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5046 E=    -119.947884446970     steps=   58 RMS= 0.76550E-02 Markov E=    -120.044157917896     t=      313.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5047 E=    -118.728737207303     steps=   97 RMS= 0.70284E-02 Markov E=    -120.044157917896     t=      313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5048 E=    -118.994300504530     steps=  108 RMS= 0.74262E-02 Markov E=    -120.044157917896     t=      313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5049 E=    -119.933731495866     steps=   66 RMS= 0.78360E-02 Markov E=    -120.044157917896     t=      313.2
guidesymopt> initial guidesym value for identity orientation=    -20.39752254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72366658    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84580061     iterations=    20 aa     -1.11095         2.35371         1.01050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30718333     iterations=     7 aa    -0.354172        -2.46081       -0.252168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20596766     iterations=    12 aa    -0.558844       -0.960373         2.32390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44228136     iterations=     8 aa    -0.926385        -1.93258       -0.240956E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40553743     iterations=     6 aa      1.94190         1.49571        -1.71164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18037353     iterations=    10 aa    -0.749104       -0.430635         1.57476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76113233     iterations=    11 aa     0.885866       -0.349696        0.903034    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84580061     iterations=    18 aa      2.53733       -0.350021       -0.949766    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84580061     iterations=    10 aa      1.90202         1.36642       -0.271786    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09793091     iterations=    14 aa     -2.01447       -0.452858       -0.682520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13213072     iterations=    10 aa     -1.72709        0.636408        -2.16417    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09793091     iterations=    10 aa    -0.289524E-01     1.27352         1.46389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65889828     iterations=    11 aa      1.99777       -0.914650        0.511610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67619066     iterations=    17 aa     -1.62928        -2.36661         1.55166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76113233     iterations=    15 aa     0.114781       -0.962333        -1.09014    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76113233     iterations=    24 aa      1.09581        0.386403         2.19513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04300212     iterations=     9 aa      1.36145       -0.113849         2.79905    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09793091     iterations=    11 aa     -1.18214        -1.61870        0.231338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20596766     iterations=    13 aa    -0.532109       -0.996089         2.38801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72366658     iterations=    11 aa     0.510464        -2.94745        0.333057E-01
guidesymopt> BEST orientation guidesym value     -21.09793091     for aa    -0.2895236458E-01     1.273521906         1.463894229     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9337315     RMS=    0.7835958152E-02
guidesymcheck> mean and sd:         0.4256594466        0.3590372210 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6117696131        1.6117696131       -3.1295158562
      16        1.7383319315        1.7383319315       -3.3696731775
guidesymcheck> suggest replacing atom       16 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5050 E=     -119.7142222737 steps=   63 RMS= 0.69334E-02                               t=      313.2
guidesymcheck> suggest replacing atom       15 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5051 E=     -119.7429601093 steps=   88 RMS= 0.74723E-02                               t=      313.3
guidesymcheck> mean and sd:         0.4420270933        0.3711756547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9341455326        3.5459151457       -2.9973513645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5052 E=    -119.975932714567     steps=  111 RMS= 0.60608E-02 Markov E=    -119.933731495866     t=      313.4
guidesymopt> initial guidesym value for identity orientation=    -20.62734702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71759703    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49239755     iterations=     8 aa    -0.190664        0.531156         1.66404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97191385     iterations=    17 aa    -0.831793       -0.243660        -1.04616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65423562     iterations=     8 aa      1.91215       -0.116892E-01    -2.32256    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23607911     iterations=    11 aa     -2.02666       -0.459177       -0.677775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65423562     iterations=     8 aa     0.461863E-02     1.37550        0.148894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54714224     iterations=     9 aa      2.27018        -1.26311         1.45702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72814878     iterations=    23 aa    -0.357194         2.24561       -0.831339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50281035     iterations=    12 aa    -0.246668        -1.54143        -1.42072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14985510     iterations=     8 aa      1.67862        0.459426       -0.720454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33603426     iterations=    13 aa     0.816575        -2.33352         1.79923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35815274     iterations=     8 aa      1.34712         2.72234         1.02246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66181863     iterations=     8 aa     0.669398         2.67025       -0.612359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50281035     iterations=     8 aa     -1.26969        -1.41928        -2.24663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89087522     iterations=    17 aa      2.12947         1.79649         1.37634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72814878     iterations=     8 aa     0.945369       -0.355252        0.575553    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23607911     iterations=    16 aa    -0.317759         1.30431         1.83125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33603426     iterations=    12 aa     -1.10353         2.23237        -1.81453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72814878     iterations=    29 aa     0.378523       -0.966584       -0.956383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75964311     iterations=    24 aa    -0.151352E-01    -1.02010        -1.24027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89087522     iterations=    21 aa      1.19906        -1.88005       -0.188197    
guidesymopt> BEST orientation guidesym value     -21.23607911     for aa    -0.3177594676         1.304310408         1.831245268     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9759327     RMS=    0.6060847963E-02
guidesymcheck> mean and sd:         0.4256905133        0.3280576709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5714097532        1.5714097532       -2.9318236366
guidesymcheck> mean and sd:         0.4263632833        0.3480419896 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5783900229        2.8187710893       -3.9004923532
      10        1.7097242514        2.0093038241       -3.1854898937
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5053 E=     -119.0830083776 steps=   77 RMS= 0.49327E-02                               t=      313.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5054 E=     -119.2681599822 steps=   59 RMS= 0.70048E-02                               t=      313.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5055 E=    -119.645622628979     steps=  201 RMS= 0.76800E-02 Markov E=    -119.975932714567     t=      313.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5056 E=    -119.135126684361     steps=  179 RMS= 0.75027E-02 Markov E=    -119.975932714567     t=      313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5057 E=    -119.105409208108     steps=   83 RMS= 0.77629E-02 Markov E=    -119.975932714567     t=      313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5058 E=    -119.746384370544     steps=   93 RMS= 0.72195E-02 Markov E=    -119.975932714567     t=      313.8
guidesymopt> initial guidesym value for identity orientation=    -20.47100596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65104197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39295540     iterations=    14 aa     0.899084E-01    -1.77780        -1.62739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54189372     iterations=     8 aa     -2.16769       -0.557498        0.243557E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93792751     iterations=    11 aa    -0.999660        0.409061        -2.37403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64152959     iterations=     8 aa     0.301126E-01     1.00865        -1.31142    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93792751     iterations=    23 aa    -0.484610       -0.664239        0.937597E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39295540     iterations=    13 aa      1.49971        0.917464         1.56760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47796405     iterations=     9 aa     -2.05096        0.282806       -0.949789E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70147496     iterations=    10 aa      2.17402       -0.509848         1.87645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64152959     iterations=    15 aa      1.87803        -1.20818        0.350303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84507187     iterations=    12 aa    -0.297312         2.70349       -0.492167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84507187     iterations=     9 aa     0.723473E-01   -0.562669        -1.42807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54189372     iterations=    10 aa     0.914469       -0.103664       -0.636453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84678386     iterations=    19 aa    -0.198607        -1.01605        -1.42593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49871334     iterations=     7 aa    -0.770380        0.242831         2.35284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64924164     iterations=    24 aa      1.81312        0.760011        -2.34654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84507187     iterations=     8 aa    -0.653297         2.60724       -0.411137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73912730     iterations=     8 aa    -0.416303         2.26592       -0.788392    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93792751     iterations=    18 aa    -0.997961        0.575997        -2.61189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58075326     iterations=    12 aa    -0.978302        -2.56153         1.60587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41063672     iterations=    14 aa    -0.877841       -0.689058        0.487083    
guidesymopt> BEST orientation guidesym value     -20.93792751     for aa    -0.9979613593        0.5759970246        -2.611888534     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7463844     RMS=    0.7219460727E-02
guidesymcheck> mean and sd:         0.4747426519        0.4122978232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4909033602        2.4909033602       -3.0361722306
guidesymcheck> mean and sd:         0.4440303662        0.3101861573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4842986175        2.1521423410       -3.3627551032
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5059 E=    -119.663278887636     steps=  100 RMS= 0.64295E-02 Markov E=    -119.746384370544     t=      313.9
guidesymopt> initial guidesym value for identity orientation=    -20.64073069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69939113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63298457     iterations=     8 aa      1.77680       -0.310540         1.78452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43384547     iterations=     8 aa     -1.73978       -0.447072       -0.473119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51410186     iterations=     8 aa    -0.511060       -0.233145E-01   -0.535786    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23501946     iterations=     9 aa      1.02020        -2.28786         1.29316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70475189     iterations=    12 aa     -1.10991         1.21376         1.29101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48345687     iterations=     9 aa      1.29273       -0.628082        -1.13240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48345687     iterations=     6 aa     0.200486         1.67044         1.99102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65585517     iterations=     8 aa      1.38297         2.33043         1.66887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65585517     iterations=    11 aa    -0.948121        -1.28301         2.58355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43402716     iterations=    10 aa     -1.46036        0.914775        0.381512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77795408     iterations=     8 aa     -1.02604         2.83510        0.228743    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23501946     iterations=    18 aa    -0.623114        -2.11241        0.603303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74116916     iterations=     7 aa     -1.51130        0.300094         1.66933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51494637     iterations=    17 aa    -0.384137        0.680146        0.585318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70475189     iterations=    12 aa    -0.785270        -1.48732       -0.622087    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24156241     iterations=     9 aa      1.14147        0.866615E-01     1.93495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65585517     iterations=    11 aa     0.550215         1.38826        -2.37599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67130770     iterations=     8 aa    -0.183983E-01    0.209607       -0.171597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70475189     iterations=    12 aa      2.21847       -0.312614         2.07662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08412825     iterations=    16 aa      1.95632         1.07066       -0.304853    
guidesymopt> BEST orientation guidesym value     -21.24156241     for aa      1.141474007        0.8666154352E-01     1.934949818     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6632789     RMS=    0.6429537459E-02
guidesymcheck> mean and sd:         0.4180027817        0.3416359769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7298395192        1.7298395192       -3.5203003622
guidesymcheck> mean and sd:         0.4177233959        0.3306739711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5060 E=    -119.345605969575     steps=  122 RMS= 0.60720E-02 Markov E=    -119.663278887636     t=      314.0
guidesymopt> initial guidesym value for identity orientation=    -20.36071512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45782783    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45782783     iterations=     9 aa      1.69088         2.70911        0.255404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45800036     iterations=     9 aa     -2.12191        0.195261         2.20885    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51631798     iterations=    11 aa    -0.611663       -0.664600        -2.47487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46264631     iterations=     9 aa     -1.01127        0.677671        0.973781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45800036     iterations=     9 aa     -1.76498       -0.744346        -1.66934    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37237930     iterations=     9 aa    -0.336258         1.16768         1.97268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43081275     iterations=     8 aa     -2.09853        -2.19255       -0.596019E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18603643     iterations=     8 aa    -0.324274        -1.80734        -1.29386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27017129     iterations=     9 aa    -0.705404E-01     1.46677         1.02445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51631798     iterations=     6 aa     -2.62583        -1.19356         1.00608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74014155     iterations=    14 aa     -1.74986         1.33221        0.364115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80521570     iterations=    14 aa    -0.379708        -1.04165        -2.10267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43081275     iterations=    17 aa      2.72880        -1.59024        0.165293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45782783     iterations=    10 aa     -1.93858         2.68638        0.461806E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43081275     iterations=    17 aa    -0.210165E-01    0.120701         1.79627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83707701     iterations=     7 aa    -0.658370       -0.585259       -0.109446    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22025604     iterations=     9 aa     -3.00637        0.479322        0.506642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83707701     iterations=    13 aa    -0.132958       -0.931190         1.19854    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37237930     iterations=    15 aa      1.26419        -2.23829         1.36781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83707701     iterations=    13 aa    -0.881510         1.15265        -3.05369    
guidesymopt> BEST orientation guidesym value     -21.37237930     for aa    -0.3362582552         1.167683525         1.972676067     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3456060     RMS=    0.6071982653E-02
guidesymcheck> mean and sd:         0.3644507215        0.2886501101 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3845798318        0.3260406034 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5395346317        1.7001311776       -3.4774278917
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5061 E=    -119.480826210484     steps=  114 RMS= 0.73260E-02 Markov E=    -119.345605969575     t=      314.1
guidesymopt> initial guidesym value for identity orientation=    -20.14291535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47436768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39230523     iterations=     9 aa     -1.28516        0.610927E-01    0.592208E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37278129     iterations=    11 aa     -1.23861        0.317060         2.73585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17314529     iterations=    13 aa     0.182786       -0.770489        0.968742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28743299     iterations=    15 aa      1.46779         1.49589       -0.475341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35947605     iterations=    13 aa     0.938809       -0.960747        0.280353E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12024375     iterations=     9 aa     -2.32329        0.326163        -1.01312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58594162     iterations=    10 aa      2.02403        -1.72136        -1.42520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61888905     iterations=     9 aa    -0.173570        0.984649       -0.918728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49838843     iterations=    14 aa     -2.45341       -0.240579         1.19449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14542545     iterations=    10 aa     -1.49391        -1.59910         1.18862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49539742     iterations=     8 aa      2.01538        0.527424       -0.178897E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44615547     iterations=    11 aa     0.630846        -2.40083         2.45863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55300866     iterations=     9 aa     -2.07284       -0.529830E-02    -2.13016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34253393     iterations=     8 aa     0.315879        -1.33835        0.227587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50123351     iterations=    24 aa     0.489156         2.55213        -1.06395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58594162     iterations=    11 aa     -1.12095        0.518679        -2.09806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66578105     iterations=     7 aa    -0.515703        -2.09048         1.27928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29056590     iterations=     9 aa     -1.56659        -2.63805        0.565616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58594162     iterations=    13 aa    -0.388897       -0.946969        0.819817    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12024375     iterations=    14 aa    -0.767011         1.12647         2.46930    
guidesymopt> BEST orientation guidesym value     -21.12024375     for aa    -0.7670112510         1.126473022         2.469300588     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4808262     RMS=    0.7325994730E-02
guidesymcheck> mean and sd:         0.4079208191        0.3098148238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4598545726        1.4598545726       -3.6459466759
guidesymcheck> mean and sd:         0.3880893119        0.2733209105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4044111645        1.4290383031       -2.8805706726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5062 E=    -119.420911642311     steps=  111 RMS= 0.68033E-02 Markov E=    -119.480826210484     t=      314.2
guidesymopt> initial guidesym value for identity orientation=    -20.18955734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58429800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28881759     iterations=     9 aa     -1.50251         2.62125        -1.61614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68799015     iterations=    16 aa    -0.686118        -2.59017        -1.16285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68799015     iterations=    25 aa     -1.34668        -2.49794        -1.27752    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44210099     iterations=     8 aa     0.932742        -1.97132        0.703903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28881759     iterations=     7 aa    -0.345360         1.16246         1.87496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67326551     iterations=    27 aa     0.781685        -1.17735         2.50351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27622376     iterations=     7 aa     0.196714         1.44689        0.128978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65988757     iterations=    17 aa     0.841078        -2.20045       -0.404082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68799015     iterations=    14 aa     0.152489        -2.50526       -0.938772    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28881759     iterations=     7 aa     0.550052        0.865172        0.344316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25518988     iterations=    12 aa      1.64729        0.549626        -2.63472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63264799     iterations=    10 aa     0.696889       -0.450638        0.694831E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28881759     iterations=     9 aa    -0.971525         1.09239         2.60457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68799015     iterations=    11 aa    -0.378344        0.814023        -1.13402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25795392     iterations=     7 aa     -1.97717         1.02382        -1.99467    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28881759     iterations=    15 aa     0.481833        0.911556        0.490029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27354092     iterations=    11 aa      1.00121        0.904618       -0.798903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36548980     iterations=     8 aa     0.408224        -2.35015         1.67572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24570496     iterations=    13 aa      1.16585       -0.938072E-01   -0.256419E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28881759     iterations=    21 aa     -1.93900         1.99217        -1.55276    
guidesymopt> BEST orientation guidesym value     -21.28881759     for aa    -0.3453598649         1.162458389         1.874962115     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4209116     RMS=    0.6803274850E-02
guidesymcheck> mean and sd:         0.3781359813        0.2967795039 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4000406799        0.3460207936 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5036316885        1.8043242020       -3.4564563872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5063 E=    -119.201386685420     steps=   71 RMS= 0.48803E-02 Markov E=    -119.420911642311     t=      314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5064 E=    -119.317145534215     steps=  151 RMS= 0.59940E-02 Markov E=    -119.420911642311     t=      314.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5065 E=    -119.469787393847     steps=  121 RMS= 0.66519E-02 Markov E=    -119.420911642311     t=      314.4
guidesymopt> initial guidesym value for identity orientation=    -20.10064827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56332773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71385108     iterations=    11 aa     -1.24372         1.61332       -0.241541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22395436     iterations=     7 aa      1.22183         1.35273         1.96319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53695694     iterations=    22 aa      1.55513       -0.657506       -0.619904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20867974     iterations=     8 aa      1.03395         2.01373         1.35503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38369780     iterations=     8 aa      1.09737        0.494130        -1.80784    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18067778     iterations=    12 aa      1.16891       -0.149837        -1.70229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77876546     iterations=    16 aa    -0.131647        -2.46574       -0.852066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77876546     iterations=    11 aa    -0.302034        -2.47910       -0.908393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32341060     iterations=    16 aa      1.01459        0.344040        0.415735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27942979     iterations=     7 aa     -1.83552        0.820063        -1.62176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32392233     iterations=    10 aa     0.165650        0.895096        0.167759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22395436     iterations=     9 aa      1.49608        0.119362        0.818794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28463327     iterations=    18 aa      1.79336        -1.05183         1.81478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38596062     iterations=    11 aa     0.816595E-01    -2.30172         1.51378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33445324     iterations=    16 aa     0.734200         1.59255       -0.375314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28561772     iterations=    12 aa     0.452882        -2.25283        -1.19303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08134286     iterations=     7 aa     -2.54468         1.38679       -0.254011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14770522     iterations=     8 aa      1.41007        -1.37080        -1.63000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08134286     iterations=    12 aa     0.189420       -0.317456        -2.33159    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73193846     iterations=    20 aa      2.30673       -0.449695        -1.06575    
guidesymopt> BEST orientation guidesym value     -21.18067778     for aa      1.168911616       -0.1498373079        -1.702291019     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4697874     RMS=    0.6651861210E-02
guidesymcheck> mean and sd:         0.4010235126        0.3108329389 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4330613406        0.3822057193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6370573644        2.2133400128       -3.4296010249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5066 E=    -119.658057473637     steps=   62 RMS= 0.68259E-02 Markov E=    -119.469787393847     t=      314.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.09202694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48379287    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59440763     iterations=     8 aa      1.25017        0.668093         2.09246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16972657     iterations=     8 aa    -0.635628         1.28152        -1.89460    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73570593     iterations=    17 aa      1.21692       -0.951263         2.90844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66062654     iterations=     8 aa    -0.263935         2.20972         1.14935    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73570593     iterations=    16 aa     -1.91725         1.95640         1.44784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44822737     iterations=    19 aa     0.575959        -2.03510        -1.94759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25951363     iterations=     9 aa      2.39064       -0.247685        -1.90638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16878858     iterations=    10 aa      1.28372         2.24133         1.51292    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73570593     iterations=    16 aa     -1.14158        0.418771        -2.11877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34563606     iterations=     9 aa     0.335442        0.972934       -0.137821    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73570593     iterations=    26 aa    -0.859022       -0.487357       -0.561413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72543082     iterations=    23 aa      1.40206        -1.84588       -0.175539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24054527     iterations=     9 aa    -0.892898         1.53131       -0.939923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47578461     iterations=     9 aa    -0.360085        0.900006E-01    0.650714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14763964     iterations=     7 aa     0.160852       -0.320188        -2.37997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34563606     iterations=    10 aa     0.842309E-01     1.02965        0.317908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72543082     iterations=    17 aa     0.285832        0.974795        -2.06245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22549655     iterations=     9 aa      1.28051        0.646538        -2.06215    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73570593     iterations=    14 aa    -0.553583         2.32991         1.05412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22566527     iterations=     7 aa    -0.754552        -1.16633       -0.281383    
guidesymopt> BEST orientation guidesym value     -20.73570593     for aa    -0.5535825512         2.329906333         1.054116696     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6580575     RMS=    0.6825899249E-02
guidesymcheck> mean and sd:         0.4901087385        0.3663325226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7112716767        1.7112716767       -3.5621357633
guidesymcheck> mean and sd:         0.4940247426        0.3796437547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.1448916625        2.3827328310       -3.2433663130
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5067 E=    -118.845363761010     steps=   94 RMS= 0.72432E-02 Markov E=    -119.658057473637     t=      314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5068 E=    -118.840304494995     steps=  126 RMS= 0.70832E-02 Markov E=    -119.658057473637     t=      314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5069 E=    -118.437075957920     steps=   66 RMS= 0.70369E-02 Markov E=    -119.658057473637     t=      314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5070 E=    -119.657762281977     steps=   63 RMS= 0.61053E-02 Markov E=    -119.658057473637     t=      314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5071 E=    -119.955181151124     steps=   95 RMS= 0.64727E-02 Markov E=    -119.657762281977     t=      314.8
guidesymopt> initial guidesym value for identity orientation=    -20.17610405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52692517    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74258555     iterations=    17 aa      1.01337        0.231041         1.91284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37803119     iterations=     6 aa    -0.587888         1.40819        0.816492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23869760     iterations=     8 aa     0.980508E-01    -1.35626        0.843529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30212807     iterations=    14 aa      2.43746        0.963098       -0.504761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53235363     iterations=     6 aa     0.689754         1.31157         2.04910    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92434116     iterations=    24 aa     -1.14948        0.676809        -2.46749    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92434116     iterations=    23 aa      2.16561        0.586374       -0.656041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49873782     iterations=     7 aa      2.45827        0.499416        -2.05257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90652895     iterations=    17 aa      2.37224        0.447497        0.947668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46288798     iterations=    12 aa     -2.97656       -0.550488        0.636585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52692517     iterations=     9 aa     0.293124        0.477640        -3.00165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48822481     iterations=    11 aa     -1.70644        -1.98534       -0.146970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74258555     iterations=    18 aa     0.104958         2.41127       -0.812112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52692517     iterations=    16 aa    -0.157731        0.354942        -1.10159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32678040     iterations=     6 aa      1.47580        0.365253E-01    0.714194E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91238146     iterations=    21 aa     -2.33243       -0.190025       -0.794782    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92434116     iterations=    14 aa     0.321537         2.21924        0.651352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55516588     iterations=    11 aa    -0.864022        -2.11001        -1.38755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91238146     iterations=     9 aa     -1.07031        -1.95239        0.267489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74258555     iterations=     9 aa     0.934367       -0.116550         1.27652    
guidesymopt> BEST orientation guidesym value     -20.92434116     for aa     0.3215370411         2.219237834        0.6513519055     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9551812     RMS=    0.6472680610E-02
guidesymcheck> mean and sd:         0.4542225656        0.3960169555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.5166786317        2.5166786317       -3.0887867225
guidesymcheck> mean and sd:         0.4704682262        0.3820476177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.2681530566        2.3316089557       -3.4025057391
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5072 E=    -119.042128761320     steps=   90 RMS= 0.79085E-02 Markov E=    -119.955181151124     t=      314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5073 E=    -119.619787141263     steps=   83 RMS= 0.78386E-02 Markov E=    -119.955181151124     t=      314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5074 E=    -119.611332639985     steps=  120 RMS= 0.75959E-02 Markov E=    -119.955181151124     t=      315.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5075 E=    -119.112503844143     steps=  148 RMS= 0.59673E-02 Markov E=    -119.955181151124     t=      315.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5076 E=    -118.524750619868     steps=  100 RMS= 0.77489E-02 Markov E=    -119.955181151124     t=      315.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5077 E=    -118.717907479460     steps=   78 RMS= 0.55914E-02 Markov E=    -119.955181151124     t=      315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5078 E=    -118.527994974998     steps=   90 RMS= 0.62344E-02 Markov E=    -119.955181151124     t=      315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5079 E=    -119.601015994315     steps=  120 RMS= 0.65041E-02 Markov E=    -119.955181151124     t=      315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5080 E=    -119.211453366431     steps=  135 RMS= 0.68924E-02 Markov E=    -119.955181151124     t=      315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5081 E=    -119.810260515040     steps=   67 RMS= 0.74673E-02 Markov E=    -119.955181151124     t=      315.4
guidesymopt> initial guidesym value for identity orientation=    -20.28286614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09486995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94570413     iterations=     7 aa     0.334773         2.16427        0.961021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61468902     iterations=     7 aa     0.715583       -0.131732        -1.63106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07580429     iterations=    13 aa      1.84165         2.19025         1.37964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83727900     iterations=    18 aa    -0.321937        -1.15324        -1.72517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92234366     iterations=     7 aa     -2.40247        0.881995E-01    0.632589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07580429     iterations=    15 aa      1.40387        -1.75563       -0.169127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68718008     iterations=     7 aa    -0.564520         2.75658        0.854989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04147300     iterations=     7 aa     0.753653        -1.05347         2.40659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59036294     iterations=     8 aa    -0.183166        -1.40683       -0.539083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68718008     iterations=    10 aa      2.37001        -1.36435       -0.766222    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09486995     iterations=    11 aa    -0.178019         1.03104         1.67529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68718008     iterations=    17 aa    -0.488156        0.831980        -2.99962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83727900     iterations=    12 aa      1.24163        0.569375         2.32036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57218245     iterations=    11 aa     0.580508        -1.21798        0.705394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07580429     iterations=    13 aa    -0.447044        0.796943       -0.595491    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09486995     iterations=    14 aa    -0.184767        -2.31648        0.701583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68718008     iterations=     7 aa    -0.340061       -0.549560        0.930116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49073778     iterations=     8 aa      1.45467        -1.38877        -1.25245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62418362     iterations=    10 aa    -0.435848       -0.112248         1.75945    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09486995     iterations=    14 aa    -0.879747        -2.07196        0.367124    
guidesymopt> BEST orientation guidesym value     -21.09486995     for aa    -0.1847673845        -2.316483422        0.7015834656     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8102605     RMS=    0.7467309651E-02
guidesymcheck> mean and sd:         0.4801222582        0.3785055391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7353837174        1.7353837174       -2.9070383322
guidesymcheck> mean and sd:         0.4715827874        0.3826027533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.2038983984        2.8471899931       -3.2130458487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5082 E=    -117.669216295966     steps=   78 RMS= 0.49579E-02 Markov E=    -119.810260515040     t=      315.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5083 E=    -119.774321805020     steps=  100 RMS= 0.62962E-02 Markov E=    -119.810260515040     t=      315.5
guidesymopt> initial guidesym value for identity orientation=    -20.25670402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69518865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69880706     iterations=    10 aa      2.20069        -1.03625        -1.31599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38958633     iterations=    11 aa     -1.52510         1.01891         1.17977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57527380     iterations=    16 aa     0.599860         1.12067        -2.32954    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78045223     iterations=    20 aa      2.42532       -0.729893        -1.14924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23409234     iterations=     7 aa     0.619830        -1.76151        -1.76186    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95582328     iterations=    14 aa      1.00512       -0.139782        -1.83883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78045223     iterations=    13 aa      1.92575         1.15274       -0.354257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39657085     iterations=    14 aa      1.18016       -0.958401         1.36536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31254973     iterations=     7 aa     -1.98383       -0.335249        -1.78264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67808607     iterations=    12 aa     0.213252       -0.833387        -1.35014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78045223     iterations=    11 aa    -0.437120       -0.818024        0.402169    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95582328     iterations=    14 aa     -1.57505         2.69727        -1.36685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29500236     iterations=     9 aa    -0.744176         1.08186        -1.24191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35776580     iterations=    10 aa      3.23539        0.848236       -0.286970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69880706     iterations=    12 aa     -1.20100        0.416032        -1.92792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39657085     iterations=    10 aa    -0.222477E-01     1.76688       -0.678295E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39657085     iterations=     5 aa     -1.65014         1.08365         1.29992    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95582328     iterations=    11 aa     -2.29495         1.52837        -1.26210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57527380     iterations=    15 aa     -1.33259        -2.24116        -1.33234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69518865     iterations=    17 aa      1.24442        0.664029         2.27472    
guidesymopt> BEST orientation guidesym value     -20.95582328     for aa     -1.575050083         2.697270054        -1.366847980     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7743218     RMS=    0.6296217477E-02
guidesymcheck> mean and sd:         0.4930149061        0.4489178595 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.8467573656        1.8467573656       -3.5844038077
      23        2.2298039812        2.2298039812       -3.2178250954
guidesymcheck> suggest replacing atom       23 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5084 E=     -119.1357758697 steps=   70 RMS= 0.61854E-02                               t=      315.6
guidesymcheck> suggest replacing atom       16 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5085 E=     -119.6037015198 steps=  118 RMS= 0.68388E-02                               t=      315.7
guidesymcheck> mean and sd:         0.4601299845        0.3662854868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5638663581        3.7936703393       -3.1768204376
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5086 E=    -118.198084800044     steps=  127 RMS= 0.58064E-02 Markov E=    -119.774321805020     t=      315.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5087 E=    -118.877266701610     steps=   70 RMS= 0.55586E-02 Markov E=    -119.774321805020     t=      315.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5088 E=    -119.851040657562     steps=  123 RMS= 0.73870E-02 Markov E=    -119.774321805020     t=      315.8
guidesymopt> initial guidesym value for identity orientation=    -20.36881803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66970469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31305625     iterations=    13 aa      1.99628        0.146557         2.17892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58882581     iterations=    17 aa    -0.914235        0.710525E-01     1.54622    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32473955     iterations=    17 aa    -0.305428E-01     1.44827        0.368185    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66970469     iterations=     8 aa     -2.23738       -0.893893         1.34239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48330910     iterations=    16 aa     0.403494       -0.716207       -0.801494    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92062810     iterations=     8 aa    -0.423967         1.16774         2.14152    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31305625     iterations=     9 aa    -0.908672        -1.33702        -1.26472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66970469     iterations=     9 aa    -0.244745         2.14470       -0.779524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33981087     iterations=     9 aa      1.68430       -0.555600       -0.615558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29657360     iterations=     8 aa     0.128010       -0.228774        -1.15376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58882581     iterations=    18 aa     -2.72867        -1.34831        -1.29613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26602221     iterations=    11 aa      1.14429         2.42577         1.70126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25976535     iterations=    12 aa    -0.294340        -1.06134        0.453554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45620164     iterations=    12 aa     -1.17810        0.881638        -2.34304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58882581     iterations=     8 aa     -1.00077       -0.350953         2.30310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38577865     iterations=    11 aa    -0.922722         3.00140        0.484452E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38577865     iterations=    12 aa    -0.278614E-01   -0.134617E-01    0.227189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92062810     iterations=    17 aa     0.559689        -2.36227         1.15017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66970469     iterations=    17 aa    -0.123172         2.17357       -0.844329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45620164     iterations=    10 aa    -0.948751       -0.565509       -0.305870    
guidesymopt> BEST orientation guidesym value     -20.92062810     for aa     0.5596886245        -2.362269029         1.150172978     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8510407     RMS=    0.7387049605E-02
guidesymcheck> mean and sd:         0.4784921371        0.4621694637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.4311077543        2.4311077543       -3.4273028596
guidesymcheck> mean and sd:         0.4475595714        0.3917330140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9743312510        2.0020640936       -3.7506107056
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5089 E=    -120.222686984711     steps=  134 RMS= 0.72007E-02 Markov E=    -119.851040657562     t=      316.0
guidesymopt> initial guidesym value for identity orientation=    -20.14658590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95433642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07029388     iterations=     8 aa    -0.578974       -0.219612        0.347324    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95433642     iterations=     7 aa      1.07133        -1.01655        -2.93773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95433642     iterations=    11 aa     0.799265        0.504300       -0.612447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33298104     iterations=     7 aa    -0.978318        -1.16979        -1.36549    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95433642     iterations=    17 aa     -2.05457         2.04057        -1.44291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64158983     iterations=    17 aa     0.576719         2.59806       -0.918673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33298104     iterations=    12 aa      1.11216       -0.983548         1.17733    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95433642     iterations=    21 aa     -2.26710       -0.485669       -0.732727    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95433642     iterations=     9 aa     -2.07116         2.00933        -1.43958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07029388     iterations=     9 aa    -0.248243        0.865749        -2.81805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07029388     iterations=    10 aa    -0.690818         2.94149        0.960122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64158983     iterations=     7 aa     0.691818       -0.284971        0.562294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33298104     iterations=     8 aa     -2.14402        0.352740         1.71307    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95433642     iterations=    17 aa     -1.32985        -1.76871        0.360667E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95433642     iterations=    10 aa      1.09921       -0.187580        -1.94430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30182707     iterations=    13 aa     0.771052         1.38941        -2.34004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20346493     iterations=    10 aa      1.44739         1.06248        0.962198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30182707     iterations=    11 aa     0.476374        -2.00653       -0.824353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64158983     iterations=    13 aa     0.816909        0.470523         2.27980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32440512     iterations=    12 aa      1.47854        0.605963         2.36449    
guidesymopt> BEST orientation guidesym value     -20.95433642     for aa     -2.267096738       -0.4856694455       -0.7327273765     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2226870     RMS=    0.7200679256E-02
guidesymcheck> mean and sd:         0.3975583488        0.2838048917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4891571861        1.4891571861       -3.5646615254
guidesymcheck> mean and sd:         0.3822843329        0.2610952396 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.1656436139        2.2453545770       -3.0740718632
      42        1.2146453213        1.4480268683       -3.3667537807
guidesymcheck> suggest replacing atom       42 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5090 E=     -118.7607906459 steps=   59 RMS= 0.60504E-02                               t=      316.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5091 E=     -119.8941247524 steps=   68 RMS= 0.74155E-02                               t=      316.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5092 E=    -119.105944447782     steps=   73 RMS= 0.72038E-02 Markov E=    -120.222686984711     t=      316.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5093 E=    -120.248316561014     steps=  111 RMS= 0.73161E-02 Markov E=    -120.222686984711     t=      316.2
guidesymopt> initial guidesym value for identity orientation=    -20.20801861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10182019    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20134707     iterations=     8 aa      3.22645        0.121464       -0.136397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12098244     iterations=    12 aa    -0.263054        0.240698         1.92622    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43197414     iterations=    27 aa     -2.02711        0.582839         1.59600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24194828     iterations=     8 aa    -0.324929        0.927036       -0.208238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45093862     iterations=    10 aa      2.11401        0.411615         1.11481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39378475     iterations=    10 aa    -0.329831        -1.26538        -1.44394    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32838892     iterations=    17 aa    -0.908726        0.196470        -1.68240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19846142     iterations=    20 aa    -0.864986         2.91925        -1.03389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27322799     iterations=     9 aa    -0.118035        0.556459E-02     1.98659    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10182019     iterations=    20 aa    -0.405937        -2.24197        0.532769    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10182019     iterations=    15 aa     0.881268        0.368450       -0.931392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45093862     iterations=    14 aa    -0.220509         1.24937        -1.22587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24194828     iterations=     8 aa     -2.13200        -1.54700        -1.38362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23415582     iterations=    17 aa     -1.43886        0.358929       -0.338796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33648687     iterations=    18 aa     0.318930        -1.27132         2.10673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33648687     iterations=    12 aa      2.21303       -0.364441       -0.921591    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10182019     iterations=    15 aa    -0.858293        0.945265         2.55062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03183122     iterations=     7 aa    -0.507584        0.451573E-01    -1.54796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11861739     iterations=     9 aa    -0.476232        0.576641        -2.09451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43197414     iterations=    16 aa    -0.640231        -1.29284       -0.959766    
guidesymopt> BEST orientation guidesym value     -21.10182019     for aa      2.319643825        -1.666565528         1.409487898     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2483166     RMS=    0.7316082617E-02
guidesymcheck> mean and sd:         0.3909986436        0.2866929330 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.2549410787        1.2549410787       -3.6867338638
      23        1.3306588455        1.3306588455       -3.6167306032
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5094 E=     -119.2175435437 steps=   99 RMS= 0.71107E-02                               t=      316.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5095 E=     -119.6033227664 steps=  126 RMS= 0.62108E-02                               t=      316.3
guidesymcheck> mean and sd:         0.3760921307        0.2546349643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5096 E=    -119.839230055903     steps=   84 RMS= 0.36835E-02 Markov E=    -120.248316561014     t=      316.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5097 E=    -119.556063516812     steps=   96 RMS= 0.71376E-02 Markov E=    -120.248316561014     t=      316.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5098 E=    -120.128743794367     steps=  140 RMS= 0.79989E-02 Markov E=    -120.248316561014     t=      316.5
guidesymopt> initial guidesym value for identity orientation=    -20.28080523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33183068    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33183068     iterations=     8 aa     -2.29357       -0.470395       -0.765235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57308569     iterations=    22 aa     -1.65826         1.73337       -0.101135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42671164     iterations=    14 aa     -1.13139        0.313876E-01     1.39215    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33183068     iterations=    10 aa    -0.444827         1.00902         1.94693    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33183068     iterations=    12 aa      1.02434        0.878280E-01    -1.54605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47649772     iterations=    20 aa     -2.05669        -1.51652         1.20432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56548801     iterations=    10 aa     -1.42595         1.35132        0.315710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35576144     iterations=    12 aa      2.80363        0.436523        0.121287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56548801     iterations=    10 aa      1.48679        0.864756         2.53778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58480553     iterations=     9 aa    -0.979322       -0.225768E-01    -1.41533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48771537     iterations=    12 aa     -2.12783        0.695229        0.957433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38709524     iterations=    13 aa     -2.35713         2.22327       -0.410496E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49164072     iterations=    11 aa      2.32625        0.660274        0.990967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53109004     iterations=     9 aa    -0.895497       -0.532144       -0.339686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53109004     iterations=    22 aa      2.09838        0.510638       -0.573213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53109004     iterations=    10 aa      2.26123       -0.492673        -1.06337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42004571     iterations=     8 aa      1.56288        0.643756        0.548793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41579947     iterations=    19 aa      1.90310         1.00801        -1.60725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33274559     iterations=     7 aa     -1.35089         1.92038         1.77452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42671164     iterations=    14 aa    -0.745745        0.712329        0.662973E-01
guidesymopt> BEST orientation guidesym value     -21.33183068     for aa     -2.293567410       -0.4703947837       -0.7652350891     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1287438     RMS=    0.7998858344E-02
guidesymcheck> mean and sd:         0.3835541711        0.3912744883 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6258546518        1.6258546518       -3.4606929299
      28        1.8067041334        1.8067041334       -3.6847537733
guidesymcheck> suggest replacing atom       28 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5099 E=     -120.0702451919 steps=   75 RMS= 0.76537E-02                               t=      316.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5100 E=     -119.9064607330 steps=  104 RMS= 0.76292E-02                               t=      316.7
guidesymcheck> mean and sd:         0.3605560666        0.3369951903 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.4182947427        2.6535581611       -2.6345135185
      25        1.4846153604        3.1104700122       -2.9125647903
guidesymcheck> suggest replacing atom       25 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5101 E=     -119.9196851056 steps=   66 RMS= 0.74343E-02                               t=      316.7
guidesymcheck> suggest replacing atom       32 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5102 E=     -119.1377292327 steps=   58 RMS= 0.67034E-02                               t=      316.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5103 E=    -118.011984872144     steps=   92 RMS= 0.73575E-02 Markov E=    -120.128743794367     t=      316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5104 E=    -120.129699498780     steps=   88 RMS= 0.78740E-02 Markov E=    -120.128743794367     t=      316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5105 E=    -119.273545502563     steps=  104 RMS= 0.69216E-02 Markov E=    -120.129699498780     t=      316.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5106 E=    -119.423694262899     steps=  155 RMS= 0.71019E-02 Markov E=    -120.129699498780     t=      317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5107 E=    -119.896084146233     steps=   85 RMS= 0.59401E-02 Markov E=    -120.129699498780     t=      317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5108 E=    -119.885503749349     steps=  186 RMS= 0.57735E-02 Markov E=    -120.129699498780     t=      317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5109 E=    -119.312047158118     steps=   73 RMS= 0.79352E-02 Markov E=    -120.129699498780     t=      317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5110 E=    -119.784875234448     steps=  131 RMS= 0.69395E-02 Markov E=    -120.129699498780     t=      317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5111 E=    -120.279415998853     steps=  122 RMS= 0.54533E-02 Markov E=    -120.129699498780     t=      317.3
guidesymopt> initial guidesym value for identity orientation=    -20.10313527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08142785    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08142785     iterations=    10 aa     -2.43334       -0.562183E-01   -0.919642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16870418     iterations=     7 aa      1.64546       -0.334298        -1.43739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47417157     iterations=    12 aa     0.999334         2.20153        0.584682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28913620     iterations=    10 aa     0.725781        -1.96027       -0.890215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99277462     iterations=     7 aa      1.25015        -1.00286        -1.60922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17534628     iterations=    15 aa     -1.40014        0.588792       -0.900645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31592918     iterations=    21 aa    -0.946823        -1.64219       -0.290161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21958838     iterations=    11 aa     -2.82776       -0.621696        0.297300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15315063     iterations=    13 aa     -3.12678        0.541203       -0.175823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11716321     iterations=    13 aa      1.46238         1.38573        -1.37166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11716321     iterations=     7 aa      1.07282       -0.978957         1.08246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04356122     iterations=     7 aa    -0.373820        -2.09466        -1.76157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57468595     iterations=    10 aa     0.564155        -1.10824         1.94424    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08142785     iterations=    15 aa      1.06744       -0.151258        -1.97193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31831801     iterations=    10 aa    -0.465196         2.14961       -0.820111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31831801     iterations=     9 aa      1.27390         2.25757        -1.49340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35168765     iterations=    13 aa    -0.890554        0.289303        0.522683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15315063     iterations=    10 aa    -0.500797E-01    0.107087        0.578861    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08142785     iterations=    14 aa     0.569266        0.690607       -0.904293E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35168765     iterations=    18 aa    -0.387837        0.891900        -1.04411    
guidesymopt> BEST orientation guidesym value     -21.08142785     for aa      1.067436518       -0.1512576453        -1.971926118     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2794160     RMS=    0.5453302980E-02
guidesymcheck> mean and sd:         0.3927009972        0.3427566743 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.4527310792        1.4527310792       -3.7511626981
      25        1.5135846605        1.5135846605       -3.5223279617
guidesymcheck> suggest replacing atom       25 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5112 E=     -119.3995967496 steps=  137 RMS= 0.74428E-02                               t=      317.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5113 E=     -119.2615974853 steps=  102 RMS= 0.67153E-02                               t=      317.5
guidesymcheck> mean and sd:         0.4051021151        0.3800779902 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6588214411        2.8294913223       -3.8617790042
      25        1.7259626472        3.2395473078       -3.1256302350
guidesymcheck> suggest replacing atom       25 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5114 E=     -119.7436266727 steps=   89 RMS= 0.78549E-02                               t=      317.6
guidesymcheck> suggest replacing atom       28 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5115 E=     -119.4466519573 steps=   80 RMS= 0.76952E-02                               t=      317.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5116 E=    -119.370757186141     steps=   92 RMS= 0.60600E-02 Markov E=    -120.279415998853     t=      317.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5117 E=    -119.234011594502     steps=  106 RMS= 0.61555E-02 Markov E=    -120.279415998853     t=      317.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5118 E=    -120.183949749989     steps=  146 RMS= 0.76102E-02 Markov E=    -120.279415998853     t=      317.8
guidesymopt> initial guidesym value for identity orientation=    -19.92479989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07905337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05828368     iterations=    11 aa     0.561642         2.63307       -0.693982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91512151     iterations=    11 aa     0.994459        -1.50046        -1.74714    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.19136674     iterations=    14 aa     -1.11597       -0.177823        -1.28790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02369481     iterations=    11 aa      1.90926       -0.905229         1.93485    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56272308     iterations=    17 aa    -0.983556        0.865809         2.72816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88184433     iterations=    10 aa      1.03542        0.889292        -1.21515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33683821     iterations=    15 aa      1.34026        0.381626E-01     1.45671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11160715     iterations=    15 aa     0.844942         2.05526        0.257494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12147041     iterations=     9 aa     -1.95314         1.41561       -0.338059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33683821     iterations=    12 aa     -1.00755         1.66771       -0.283501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33683821     iterations=    13 aa    -0.810634         1.78816       -0.438624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23949608     iterations=     8 aa     -1.60899        -2.14799        -1.33776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81431256     iterations=    10 aa     0.218482        0.279400        0.447934E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12147041     iterations=     7 aa     -1.07754         2.30510       -0.770844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40690522     iterations=    16 aa      1.01158        0.314306E-01   -0.942208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07905337     iterations=    16 aa      1.37156         1.96402        0.687017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33683821     iterations=    10 aa     0.368151        -1.18606       -0.796178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23949608     iterations=     7 aa     -2.77388        -1.35101        -1.48067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40690522     iterations=    13 aa     -2.06771       -0.695341       -0.251375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86772736     iterations=     9 aa      2.35965        -1.20194       -0.203121    
guidesymopt> BEST orientation guidesym value     -20.56272308     for aa    -0.9835562491        0.8658088685         2.728156951     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1839497     RMS=    0.7610222243E-02
guidesymcheck> mean and sd:         0.5065496316        0.4154434964 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8606063451        1.8606063451       -3.6364768869
guidesymcheck> mean and sd:         0.4869239792        0.4049704942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7606427621        2.2418430320       -3.6049571274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5119 E=    -119.846786966274     steps=   96 RMS= 0.63739E-02 Markov E=    -120.183949749989     t=      317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5120 E=    -119.614533473627     steps=   75 RMS= 0.61898E-02 Markov E=    -120.183949749989     t=      317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5121 E=    -119.783761385460     steps=  119 RMS= 0.66623E-02 Markov E=    -120.183949749989     t=      318.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5122 E=    -119.811592021009     steps=   94 RMS= 0.62425E-02 Markov E=    -120.183949749989     t=      318.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5123 E=    -119.452563737526     steps=  122 RMS= 0.55224E-02 Markov E=    -120.183949749989     t=      318.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5124 E=    -120.007897048640     steps=   69 RMS= 0.76835E-02 Markov E=    -120.183949749989     t=      318.2
guidesymopt> initial guidesym value for identity orientation=    -20.13054639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56810130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58602694     iterations=    12 aa     0.716382         1.06199        -2.38614    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58602694     iterations=    15 aa    -0.301441        0.940493       -0.777253    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58602694     iterations=    11 aa      2.38325        0.623205         1.13998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03653592     iterations=    20 aa      1.13098         1.77184       -0.922981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48383284     iterations=    13 aa     -1.09238         1.74514       -0.680544E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68603376     iterations=     6 aa     -1.54457        -1.51626        0.140310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41088523     iterations=    22 aa     0.657219         1.97352        0.554234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48383284     iterations=    10 aa     0.903668       -0.633256        0.620694    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81177778     iterations=     9 aa     0.886171        0.375008       -0.958647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88005861     iterations=     6 aa      1.37441       -0.662152        -1.34300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16663031     iterations=    12 aa      2.64219        -1.61767       -0.430324E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93471181     iterations=     9 aa    -0.878827        -1.24821        0.114162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53602363     iterations=    11 aa     0.742976        0.356408         1.54609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17639595     iterations=    10 aa     -1.23321        -1.54719         1.13478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58602694     iterations=     8 aa    -0.356641        0.912885       -0.663010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68603376     iterations=     7 aa     -1.13268        -1.87760        0.427135    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81177778     iterations=    12 aa      1.45487        -2.13891         1.21975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62265744     iterations=    15 aa     -2.19887        0.839339        0.220640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58602694     iterations=     9 aa      2.03721         1.93301         1.46221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23964926     iterations=    12 aa     -1.57181        -2.57410       -0.773124    
guidesymopt> BEST orientation guidesym value     -20.81177778     for aa      1.454871655        -2.138907708         1.219751535     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0078970     RMS=    0.7683508692E-02
guidesymcheck> mean and sd:         0.4697617313        0.3922469880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8122043065        1.8122043065       -3.5919257746
guidesymcheck> mean and sd:         0.4738315500        0.3935941150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7704901941        2.6620420689       -3.5135150055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5125 E=    -120.038636868963     steps=  104 RMS= 0.66434E-02 Markov E=    -120.007897048640     t=      318.2
guidesymopt> initial guidesym value for identity orientation=    -20.08552141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18375026    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36200990     iterations=    11 aa    -0.446736        0.699928       -0.642308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51906108     iterations=     8 aa    -0.618804E-01     2.32425        0.778457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10845682     iterations=     9 aa     0.478161        -1.44032        0.468805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15671988     iterations=    11 aa     0.189154        0.631328         1.84971    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59092994     iterations=     8 aa    -0.190334         1.36029        -1.78157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18375026     iterations=    19 aa     0.874340E-01    0.410904E-01     1.75074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34080996     iterations=    20 aa    -0.346771E-01     1.03534        -1.25419    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79332008     iterations=    12 aa     -1.13764         1.78630       -0.291838    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79781857     iterations=     8 aa     0.938738       -0.732378        0.161231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03221476     iterations=    12 aa    -0.282070E-01    -1.81341       -0.139298    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83121186     iterations=    10 aa      2.49819        -1.48123         1.45557    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36200990     iterations=    12 aa     0.383486        -2.41950       -0.721990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51906108     iterations=    28 aa    -0.629245       -0.693422       -0.734607E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59092994     iterations=    19 aa     -1.00740        0.594411       -0.227845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37427192     iterations=    12 aa     -1.74530        0.587287       -0.573859    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51906108     iterations=    21 aa     -1.00725       -0.148625        -1.33865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42428099     iterations=     8 aa     0.680626       -0.324554        0.295052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59092994     iterations=    11 aa     -1.04783       -0.984035         1.99512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51906108     iterations=    24 aa      1.34921         1.74505        0.435695E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37427192     iterations=     7 aa      1.03954        0.983195         1.13383    
guidesymopt> BEST orientation guidesym value     -20.83121186     for aa      2.498185163        -1.481227634         1.455566896     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0386369     RMS=    0.6643374576E-02
guidesymcheck> mean and sd:         0.4560409879        0.3631158978 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4148056268        0.2907442798 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5126 E=    -119.600152293979     steps=  108 RMS= 0.66244E-02 Markov E=    -120.038636868963     t=      318.3
guidesymopt> initial guidesym value for identity orientation=    -19.89315264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65767225    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69457076     iterations=    14 aa     -2.09445       -0.944033       -0.539351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52098533     iterations=    33 aa     -1.97823        0.914885        0.287996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41770617     iterations=    19 aa      2.40139        0.115013       -0.913457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52337008     iterations=    17 aa    -0.586003        -1.30333        -2.20293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65767225     iterations=     9 aa     -2.26937       -0.277799       -0.730743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65767225     iterations=    10 aa     0.585133        0.759544        0.236256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25123766     iterations=    12 aa     -1.35596        0.221259       -0.472841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50045269     iterations=    14 aa    -0.277621        -1.06587        0.917894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52337008     iterations=    20 aa     0.922206         2.22897        -1.40983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65767225     iterations=    14 aa     0.947234        -1.25374        -3.00243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65767225     iterations=     9 aa      1.09635       -0.229652        -1.81017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52098533     iterations=     8 aa     0.255834        -1.00900        -1.16716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52098533     iterations=    13 aa     0.580167       -0.797879       -0.472981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50045269     iterations=     7 aa      1.73348         1.17413       -0.257222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99920723     iterations=    10 aa     -2.55223         1.64538       -0.611792E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69457076     iterations=     8 aa      1.47084        -2.14360         1.19106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95867499     iterations=    10 aa      1.59562       -0.565259         1.38758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13759115     iterations=     9 aa     -1.07655        -1.29830        -1.06412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96568708     iterations=     8 aa      1.91515        -1.54624       -0.895474    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69457076     iterations=    12 aa    -0.982062        0.864891         2.69468    
guidesymopt> BEST orientation guidesym value     -20.69457076     for aa     -2.094447317       -0.9440330097       -0.5393513085     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6001523     RMS=    0.6624378515E-02
guidesymcheck> mean and sd:         0.4779676208        0.3903834036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4940306824        0.4362954859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.9817974339        3.3399994166       -3.3756599599
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5127 E=    -119.336737311596     steps=  183 RMS= 0.76642E-02 Markov E=    -119.600152293979     t=      318.5
guidesymopt> initial guidesym value for identity orientation=    -20.22496698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59173011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66006000     iterations=    11 aa      1.31159         1.64437        0.184453    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61247858     iterations=    12 aa    -0.338875        -2.40871       -0.924504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42588540     iterations=    13 aa     0.505434       -0.842933       -0.166919    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66006000     iterations=    16 aa      1.97755        -1.74598        -1.50862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07565031     iterations=    11 aa     -2.45227       -0.294318        0.197364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59263272     iterations=    16 aa     -2.17498        -1.93278         1.12466    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66006000     iterations=     8 aa    -0.496961         2.30398         1.16786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20446348     iterations=    11 aa      1.79433       -0.561911        0.577498E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59263272     iterations=    13 aa     0.486323E-01   -0.797122        -1.32449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37789218     iterations=    10 aa     0.115027         3.19510        0.195824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37266205     iterations=     5 aa    -0.581380        -1.50078        -2.16012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18624230     iterations=     9 aa     0.527945       -0.224127        -1.75567    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84318593     iterations=    11 aa      1.01245        0.969541E-01    -1.50806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37094212     iterations=    11 aa     0.385477        -2.01096         2.34043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41390184     iterations=     9 aa     0.219215       -0.889989         2.01940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59173011     iterations=    13 aa    -0.973673         2.63200        -1.38514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61247858     iterations=    19 aa      1.43204         2.75878         1.41984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53854728     iterations=    10 aa     -2.09606        0.343768         2.27976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23035059     iterations=    15 aa     0.240697        0.614715        -2.57207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53854728     iterations=    15 aa    -0.849117         1.36480         1.11364    
guidesymopt> BEST orientation guidesym value     -20.84318593     for aa      1.012447521        0.9695412421E-01    -1.508063807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3367373     RMS=    0.7664178371E-02
guidesymcheck> mean and sd:         0.4669670938        0.3637824872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5863655603        1.5863655603       -3.0464212307
guidesymcheck> mean and sd:         0.4665777326        0.3576335885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6553814440        2.2919929355       -2.9330838488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5128 E=    -119.802185607634     steps=  111 RMS= 0.75289E-02 Markov E=    -119.336737311596     t=      318.6
guidesymopt> initial guidesym value for identity orientation=    -20.19989490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85180465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44255065     iterations=    11 aa      1.36356        0.403189         2.17452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35073212     iterations=     7 aa     0.493894         2.16016        -1.38118    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91518376     iterations=    19 aa    -0.919532         2.24413         1.22329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58245979     iterations=    11 aa     -1.07253       -0.402678         1.71514    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39926215     iterations=    14 aa     0.146961       -0.180634         1.66826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39926215     iterations=    12 aa     0.158431E-01   -0.207897        0.459367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58245979     iterations=    11 aa    -0.512275E-01     1.14154        -1.70039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58245979     iterations=    18 aa      1.81911        -1.14286        0.310162E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26269210     iterations=     9 aa     -1.49980       -0.391656        -2.32751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28493837     iterations=     9 aa     -1.00034        -1.29386        -1.77297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33514726     iterations=    10 aa     -1.32583         1.72111         1.86424    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26269210     iterations=    14 aa     -2.44072        0.361344         1.57753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22098710     iterations=    11 aa     -1.91912         2.12664       -0.250815E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58245979     iterations=    10 aa     0.149360        -2.34195        -1.01167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50701230     iterations=    31 aa      1.00781        0.165012         1.53285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50701230     iterations=    11 aa     0.432428       -0.835551       -0.788106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26269210     iterations=    12 aa     0.585363        -1.04028        0.818773    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91518376     iterations=    11 aa     -1.00552       -0.341542       -0.924319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22586347     iterations=    16 aa    -0.755168        -2.61107        0.575462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50701230     iterations=     9 aa    -0.218137        -1.09136        -2.01574    
guidesymopt> BEST orientation guidesym value     -20.91518376     for aa     -1.005524829       -0.3415421653       -0.9243187037     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8021856     RMS=    0.7528883256E-02
guidesymcheck> mean and sd:         0.4485359523        0.3119999823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4605379907        1.4605379907       -3.1570452051
guidesymcheck> mean and sd:         0.4738955074        0.3730177103 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.0241933338        2.3447423659       -2.8937124699
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5129 E=    -119.227009659152     steps=  118 RMS= 0.77724E-02 Markov E=    -119.802185607634     t=      318.7
guidesymopt> initial guidesym value for identity orientation=    -20.33040857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22227346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00665136     iterations=     9 aa     0.536406        0.766905        0.400458E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79135233     iterations=    10 aa    -0.148325        -1.02956        -1.89257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50795279     iterations=     8 aa    -0.872011         1.11662       -0.954886    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22227346     iterations=    17 aa      1.81425         1.16583       -0.271649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50795279     iterations=     9 aa     -1.31194        0.329568        0.153662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79135233     iterations=    18 aa     -1.99313         1.09095        0.201436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66196131     iterations=    10 aa     -1.28206        0.726197       -0.918303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35134699     iterations=    13 aa    -0.561335        0.342076        -2.08775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50795279     iterations=    10 aa      1.27322        -1.33019       -0.668232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79135233     iterations=    13 aa     0.830571         1.07961         2.90140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56527315     iterations=    10 aa      1.47100        0.376529         2.12918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65591154     iterations=     9 aa     0.834710        -1.01780         2.15026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17748938     iterations=     6 aa     -2.52522        -1.22856       -0.506695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66196131     iterations=    10 aa     -1.16305        0.990186        -1.22262    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22227346     iterations=    16 aa     -1.05717       -0.153038        -1.20373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60490445     iterations=    11 aa      2.01833        -1.40294        0.414356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66196131     iterations=     7 aa     -1.39297        0.278847       -0.398043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43978061     iterations=     7 aa     0.904757       -0.381784       -0.753581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56405773     iterations=    13 aa     0.173238       -0.121959         1.67586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58610869     iterations=    12 aa      1.82289       -0.827156         1.71287    
guidesymopt> BEST orientation guidesym value     -21.22227346     for aa     -1.057170950       -0.1530377901        -1.203733606     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2270097     RMS=    0.7772431949E-02
guidesymcheck> mean and sd:         0.4202170606        0.3148809337 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4138356978        1.4138356978       -2.9470959258
      64        1.5236980576        1.5236980576       -3.1436801144
guidesymcheck> suggest replacing atom       64 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5130 E=     -118.9915847967 steps=  118 RMS= 0.66009E-02                               t=      318.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5131 E=     -118.6557161951 steps=   65 RMS= 0.79741E-02                               t=      318.8
guidesymcheck> mean and sd:         0.4401205013        0.3425898683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8094995699        1.8807509862       -3.4854554557
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5132 E=    -119.169030332825     steps=  185 RMS= 0.61513E-02 Markov E=    -119.227009659152     t=      318.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.82544274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76428461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12419168     iterations=    10 aa    -0.530810       -0.101562        -2.07644    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21087356     iterations=     8 aa     -2.22905        0.900531       -0.771480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99852584     iterations=    11 aa    -0.527968E-01     2.32830         1.62887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13226891     iterations=     8 aa     0.554386        -1.37358       -0.438385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65643719     iterations=    20 aa    -0.956610E-02    -1.13726        -1.27235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51353319     iterations=    11 aa      2.18290         1.09222         1.35045    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76428461     iterations=    21 aa     -2.44728       -0.675148         1.02917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21087356     iterations=    10 aa     0.818793E-01    -2.61407         1.13918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06784386     iterations=    12 aa     -2.43698       -0.516395        -1.31579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34126590     iterations=    13 aa     0.818594        0.691811       -0.507224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08076095     iterations=    13 aa     -2.43493         1.23966        0.396769    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82013153     iterations=    13 aa     0.573960        -1.10112         2.25327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65643719     iterations=    12 aa    -0.395830        -1.17654        -1.82529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76428461     iterations=     7 aa      1.57136         2.21857        -1.23180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58971824     iterations=     9 aa      1.82795        -1.37246        0.784519E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02254209     iterations=     8 aa     0.214185E-01    -1.77354         1.27031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33920313     iterations=     7 aa    -0.430312        -1.76996        0.456397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51353319     iterations=    10 aa     -1.38107        -2.15200        -1.48165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69088837     iterations=    12 aa     0.699858        0.549950       -0.310591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33920313     iterations=    10 aa      1.39467        -1.69057         1.65309    
guidesymopt> BEST orientation guidesym value     -20.82013153     for aa     0.5739603500        -1.101115547         2.253265872     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.1690303     RMS=    0.6151279387E-02
guidesymcheck> mean and sd:         0.4654046339        0.3389935115 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4741617500        0.3492802024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6556445031        1.7439564274       -3.3229756931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5133 E=    -118.973421537118     steps=   92 RMS= 0.51707E-02 Markov E=    -119.169030332825     t=      319.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5134 E=    -119.270145826633     steps=  155 RMS= 0.78932E-02 Markov E=    -119.169030332825     t=      319.1
guidesymopt> initial guidesym value for identity orientation=    -20.18058690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79693652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76984271     iterations=    16 aa     -1.42238         1.54797       -0.851517E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60460499     iterations=    11 aa      2.19291       -0.723219        0.377663    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25504567     iterations=    11 aa      2.18786        0.538284       -0.650719    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25504567     iterations=    10 aa    -0.298975E-01    -1.04777         1.31458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31579533     iterations=    15 aa      1.86941        -1.48300       -0.351853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24814477     iterations=    13 aa    -0.342436         3.02604        0.506058E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25504567     iterations=    23 aa     -1.11186        0.780103        -2.56595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05722957     iterations=     8 aa     0.555369         1.90499       -0.696425E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34234646     iterations=     9 aa      1.08230         1.26555        -1.06197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69393124     iterations=    11 aa    -0.217609         1.00170         1.81559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43809958     iterations=     8 aa     -1.36993         2.32609        -1.38773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76984271     iterations=     9 aa    -0.797939         1.97707       -0.429987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34234646     iterations=    16 aa     -2.14130        0.187500         2.16565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60460499     iterations=    10 aa      2.24377       -0.589276        0.440179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23622004     iterations=    10 aa     0.219713       -0.573934         1.59430    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25504567     iterations=    11 aa      2.36165       -0.761478        -1.18060    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25504567     iterations=     9 aa    -0.301171       -0.949195        0.807318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50198575     iterations=     9 aa     0.182162E-01     1.14446         1.00241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50198575     iterations=    12 aa     0.114105E-01     1.14574         1.01297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13863013     iterations=    11 aa     0.484784       -0.488140        -1.18741    
guidesymopt> BEST orientation guidesym value     -21.25504567     for aa    -0.3011710604       -0.9491946048        0.8073176088     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.2701458     RMS=    0.7893230823E-02
guidesymcheck> mean and sd:         0.4297711084        0.3852228076 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6531633748        1.6531633748       -3.3230936700
guidesymcheck> mean and sd:         0.4126997003        0.3646707472 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5322996866        3.1854630614       -3.3230936700
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5135 E=    -120.162673736668     steps=  120 RMS= 0.44659E-02 Markov E=    -119.270145826633     t=      319.2
guidesymopt> initial guidesym value for identity orientation=    -20.71572499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76458975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00993121     iterations=    12 aa     -2.19149        -1.74227         1.53915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94064458     iterations=     9 aa     -2.16949        0.627009E-01   -0.865086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51019859     iterations=    10 aa     -1.74228       -0.635683        -2.16869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51019859     iterations=    13 aa     -1.13117        -1.12284        -1.54379    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02364319     iterations=    10 aa    -0.853494       -0.659636E-01     1.44388    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.51087679     iterations=    12 aa     -1.45122         2.16834         1.35434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58833563     iterations=     8 aa    -0.165117        0.919786       -0.239167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71291561     iterations=    15 aa     -1.85369       -0.692705        -1.74155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02364319     iterations=    14 aa    -0.314429        0.744834       -0.917801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42434459     iterations=     8 aa     -1.49625       -0.256651         1.22816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57797364     iterations=    11 aa     0.899809         1.88495         1.40746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04678843     iterations=    13 aa     0.999361         2.41729        -1.09068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84627523     iterations=     9 aa     0.196350       -0.220205       -0.478367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71291561     iterations=    11 aa     0.558305        -1.55888        0.549653    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.51087679     iterations=    14 aa     -1.07198        0.988843        -2.74359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02364319     iterations=    23 aa    -0.610288        0.483446        0.323010E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52018254     iterations=    11 aa     0.484940       -0.931875        0.656137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02364319     iterations=    16 aa    -0.869946       -0.406162         2.11056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04678843     iterations=    23 aa     0.932742        0.755727E-02     1.46379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98945728     iterations=    10 aa     -1.34473         1.98307         1.54140    
guidesymopt> BEST orientation guidesym value     -21.51087679     for aa     -1.071978283        0.9888425103        -2.743594857     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1626737     RMS=    0.4465914280E-02
guidesymcheck> mean and sd:         0.4141946695        0.3321494241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4198533097        1.4198533097       -3.6175480400
guidesymcheck> mean and sd:         0.4148852668        0.3315866453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5136 E=    -119.356590143288     steps=   68 RMS= 0.66645E-02 Markov E=    -120.162673736668     t=      319.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5137 E=    -119.834836525915     steps=  112 RMS= 0.64123E-02 Markov E=    -120.162673736668     t=      319.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5138 E=    -120.069698646229     steps=  100 RMS= 0.75649E-02 Markov E=    -120.162673736668     t=      319.4
guidesymopt> initial guidesym value for identity orientation=    -20.30707672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47815055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40291734     iterations=     9 aa    -0.139971         1.04200         1.91277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17172627     iterations=     8 aa     0.764166         1.35034         1.24800    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59474892     iterations=    27 aa     0.767246       -0.655840        0.342308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56735478     iterations=    14 aa      1.49005         2.60963        0.895343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57384686     iterations=     4 aa     0.139580        0.107870        0.109965E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40291734     iterations=    11 aa     -1.14175        -1.98553        0.401537    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20057806     iterations=    20 aa     -1.12989       -0.402178        0.649694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32854468     iterations=    22 aa     -2.57730        0.118483        -2.27710    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59474892     iterations=    16 aa     -1.68020         1.33960        0.258987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18830603     iterations=     9 aa     -1.09784       -0.837597         1.85059    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59474892     iterations=    17 aa     -1.92536         1.01408        0.475744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49627344     iterations=     7 aa     0.380856        -2.24981         1.29021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95725934     iterations=    13 aa    -0.143382         1.65475        0.995332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57384686     iterations=    13 aa     0.175005       -0.199734        -2.99623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32854468     iterations=    13 aa    -0.782269E-01     1.47259       -0.203466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47815055     iterations=    15 aa     0.263263        0.288338         2.76169    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56735478     iterations=    10 aa     -1.25827        -2.69298       -0.883426    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23852465     iterations=    14 aa     -1.08568        0.436303        -2.17515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10767815     iterations=    12 aa     -1.44843        -1.44064        0.700578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25013056     iterations=    17 aa     0.883095        -1.96751        0.269085    
guidesymopt> BEST orientation guidesym value     -21.23852465     for aa     -1.085676156        0.4363025051        -2.175146704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0696986     RMS=    0.7564945225E-02
guidesymcheck> mean and sd:         0.3888693548        0.2854534779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.2575825308        1.2575825308       -3.6638017170
guidesymcheck> mean and sd:         0.3884266879        0.2946192669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5139 E=    -119.773946516976     steps=  109 RMS= 0.76729E-02 Markov E=    -120.069698646229     t=      319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5140 E=    -119.816578931197     steps=   68 RMS= 0.71663E-02 Markov E=    -120.069698646229     t=      319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5141 E=    -119.235484581374     steps=  159 RMS= 0.77556E-02 Markov E=    -120.069698646229     t=      319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5142 E=    -119.773439091550     steps=  127 RMS= 0.68182E-02 Markov E=    -120.069698646229     t=      319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5143 E=    -120.162691465958     steps=   85 RMS= 0.56150E-02 Markov E=    -120.069698646229     t=      319.7
guidesymopt> initial guidesym value for identity orientation=    -19.96702260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31914576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99454625     iterations=     8 aa    -0.473450         2.23887         2.09663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23957150     iterations=     7 aa    -0.521596        0.894069       -0.352889    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31914576     iterations=    13 aa    -0.141057        0.809380        -1.22630    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91636258     iterations=     8 aa    -0.514945         1.68433       -0.644452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02584421     iterations=    17 aa     -1.39290         1.19501         2.35750    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01268848     iterations=    16 aa    -0.692542       -0.628364       -0.111336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31914576     iterations=    15 aa      1.56237        -1.79017       -0.977792E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89089010     iterations=     7 aa      1.42541        0.584030E-01     2.73883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08027392     iterations=     8 aa     -3.17149       -0.208208       -0.433120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89089010     iterations=     9 aa    -0.863482         2.03032        0.373336    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01268848     iterations=     6 aa    -0.328038       -0.903962        0.787086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02520651     iterations=    10 aa     -1.48507        -1.04644        -1.35651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45139329     iterations=     8 aa    -0.430875        -1.26504        -2.28185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31914576     iterations=     8 aa     -2.31505        -1.91624        -1.20383    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01268848     iterations=    12 aa    -0.507937       -0.791757        0.376659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14600410     iterations=    14 aa      1.32943        0.812545         2.68349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45139329     iterations=    14 aa    -0.200621        -1.23362        -1.99992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45139329     iterations=    12 aa    -0.482521         2.19308       -0.850584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14600410     iterations=    10 aa     0.465335         2.18411       -0.912409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84795733     iterations=    10 aa      1.02756       -0.332163        -2.71817    
guidesymopt> BEST orientation guidesym value     -21.01268848     for aa    -0.6925418287       -0.6283644263       -0.1113357477     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1626915     RMS=    0.5615025013E-02
guidesymcheck> mean and sd:         0.3979001528        0.3697623514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7809856919        1.7809856919       -3.1682891949
guidesymcheck> mean and sd:         0.3846232055        0.3397207632 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5144 E=    -120.198968940288     steps=   70 RMS= 0.78168E-02 Markov E=    -120.162691465958     t=      319.8
guidesymopt> initial guidesym value for identity orientation=    -20.04688676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42959567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12802797     iterations=     7 aa     -2.29883        0.212040        -1.25399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04263473     iterations=     7 aa     0.618020         2.38675        0.149203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03717058     iterations=     8 aa     -2.11395       -0.388706         1.39501    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98488242     iterations=     9 aa      2.04582        -1.91641        -1.41006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92915990     iterations=     8 aa     0.165813       -0.938370        0.215622    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98488242     iterations=    14 aa      2.39565       -0.326411       -0.988796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05158658     iterations=     9 aa      1.23093         1.20163        0.802619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99197153     iterations=    15 aa     -2.25680       -0.143404E-01    -2.07729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42959567     iterations=    12 aa     0.211441        0.921906        -1.94795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23195989     iterations=    11 aa    -0.482960        0.205949        0.508067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24424258     iterations=     8 aa     0.163490        0.609761        -1.83318    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15088603     iterations=     7 aa    -0.572685E-01    0.218718        0.123358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53712659     iterations=    19 aa     0.841476       -0.639398       -0.110667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86604734     iterations=     8 aa     0.890624         1.11279         1.95685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97504890     iterations=     8 aa    -0.279682        -1.75557         2.21381    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98488242     iterations=    13 aa    -0.261920         2.36788        0.913650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97504890     iterations=     8 aa      1.44490         1.25746        0.950600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39012060     iterations=     9 aa     -1.04598        0.278510         1.04072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29660674     iterations=    21 aa     -1.86662       -0.612779       -0.377977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08161029     iterations=    10 aa     0.820743         1.91523        0.864666    
guidesymopt> BEST orientation guidesym value     -20.98488242     for aa      2.045819957        -1.916414345        -1.410059337     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1989689     RMS=    0.7816802202E-02
guidesymcheck> mean and sd:         0.4045637514        0.3807803361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7519038161        1.7519038161       -2.8898519775
guidesymcheck> mean and sd:         0.4086240627        0.3759319762 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8187282328        1.9615349525       -3.2532230479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5145 E=    -120.218447720130     steps=  157 RMS= 0.52859E-02 Markov E=    -120.198968940288     t=      319.9
guidesymopt> initial guidesym value for identity orientation=    -19.97211150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04685580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96894449     iterations=    10 aa     0.850897        0.799915        0.849527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82220938     iterations=    15 aa    -0.712738         1.33673        0.824538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86532601     iterations=     9 aa     -2.07832       -0.268737        -1.72003    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.22941656     iterations=     7 aa      1.46250        -2.17174         1.77683    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27373464     iterations=    14 aa     0.650729       -0.828871       -0.537619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93144381     iterations=    16 aa      1.02650         1.72347         1.48932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04685580     iterations=     7 aa      2.73128         1.35348       -0.355356E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12534060     iterations=    13 aa     -2.35165        0.732293        -1.00322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12534060     iterations=    10 aa      1.35516        -2.33799         1.29571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96894449     iterations=     7 aa     -1.28370         2.06500        -1.47793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98438392     iterations=    16 aa     0.529692       -0.893495        0.508171E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94202702     iterations=    19 aa    -0.922229         1.18935        -3.01833    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42371633     iterations=    13 aa     0.983542        -2.11657       -0.131003    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94202702     iterations=    14 aa    -0.774690         2.37979         1.10118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22941656     iterations=     8 aa     -1.72264       -0.914975       -0.111402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27399876     iterations=    10 aa      2.35569        0.911044         1.24290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94685485     iterations=    19 aa      1.61948        0.184972        0.433267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93144381     iterations=     7 aa     -1.10597         1.04590        -1.19345    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94202702     iterations=    12 aa     0.635035         2.18907        0.540239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97356893     iterations=     7 aa     -1.88395         2.01836        0.923361    
guidesymopt> BEST orientation guidesym value     -20.94202702     for aa    -0.7746897485         2.379788165         1.101180873     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2184477     RMS=    0.5285914775E-02
guidesymcheck> mean and sd:         0.3812946111        0.3103020543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4143556541        0.3570174067 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5146 E=    -119.846079583783     steps=   91 RMS= 0.73682E-02 Markov E=    -120.218447720130     t=      320.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5147 E=    -119.670312951741     steps=   77 RMS= 0.74884E-02 Markov E=    -120.218447720130     t=      320.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5148 E=    -119.466048671866     steps=   84 RMS= 0.65247E-02 Markov E=    -120.218447720130     t=      320.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5149 E=    -120.318035013041     steps=  164 RMS= 0.56176E-02 Markov E=    -120.218447720130     t=      320.2
guidesymopt> initial guidesym value for identity orientation=    -19.93782152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39917429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97524387     iterations=    20 aa     -2.05273       -0.427007E-02     1.24223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15336143     iterations=    29 aa      1.36878        0.937603        0.725532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97385058     iterations=    27 aa     0.450012E-01     2.91682       -0.102734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80324172     iterations=    10 aa    -0.237317        -2.87744        0.993847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15336143     iterations=    11 aa     -1.52166       -0.175922       -0.213889E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40733619     iterations=     9 aa     0.417313        -2.35567       -0.646061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04498924     iterations=    18 aa     -2.47018        0.906021        -1.29855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17753437     iterations=    20 aa    -0.583940         1.24259         1.84189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83122821     iterations=     7 aa    -0.349821       -0.887644       -0.765085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08018881     iterations=    15 aa    -0.559757         1.38639        0.617858    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50119331     iterations=    12 aa     0.970561         2.33002        -1.47909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08018881     iterations=    13 aa     -1.01635        -1.44121       -0.917838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95030038     iterations=     5 aa     -1.19822         1.54395         1.20956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96510609     iterations=    16 aa     0.262741        -1.40909       -0.236064E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94444066     iterations=    22 aa     0.259446       -0.284600       -0.693560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95108614     iterations=     9 aa     -2.09261        0.714135       -0.746098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17753437     iterations=    11 aa      1.06244        0.544167       -0.842093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39917429     iterations=     9 aa    -0.722955       -0.444860       -0.286345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95108614     iterations=     9 aa     0.983007        -2.59947         1.56398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23214033     iterations=    11 aa      2.75457        0.384945        0.745843    
guidesymopt> BEST orientation guidesym value     -20.50119331     for aa     0.9705612899         2.330018210        -1.479089478     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3180350     RMS=    0.5617580904E-02
guidesymcheck> mean and sd:         0.4677347671        0.3303038885 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4490875338        0.2973306771 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5150 E=    -120.087450382052     steps=  103 RMS= 0.76058E-02 Markov E=    -120.318035013041     t=      320.3
guidesymopt> initial guidesym value for identity orientation=    -20.20050077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39116580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13820348     iterations=    14 aa      1.30454        0.978752        -1.28268    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80866569     iterations=     8 aa    -0.973919        0.865216E-01    -1.56117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14934036     iterations=    17 aa     -2.46209         1.48152        0.273880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14937811     iterations=    13 aa     -2.59748        0.376748       -0.203167E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39116580     iterations=     5 aa    -0.808754E-01    0.675686E-01    0.104060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15425107     iterations=     9 aa    -0.233818         1.55182         2.51208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21638042     iterations=     9 aa     -1.05921       -0.236718       -0.390633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09906470     iterations=    10 aa    -0.130626         2.16556        -2.29857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41777894     iterations=    19 aa     0.953128        -1.89275       -0.311975    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80866569     iterations=    13 aa      1.36085         1.82425        0.188526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26494637     iterations=     7 aa    -0.604369       -0.362361E-01     1.81708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39620806     iterations=    11 aa     0.344644        -2.35394        0.853000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21453016     iterations=    12 aa    -0.912537       -0.284014         2.52153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22181009     iterations=     8 aa    -0.845284        0.762015E-01     1.39858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88069246     iterations=     7 aa      1.48222        -1.45799        0.510956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39620806     iterations=    13 aa     0.554564        -2.34929        0.932463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65901186     iterations=    12 aa     -1.83075         1.18531        0.307587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18120156     iterations=    11 aa     0.762164        0.706417       -0.906094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21638042     iterations=     7 aa      1.28221         1.68620        0.589158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21638042     iterations=    11 aa     0.916514        -2.63528        -1.65914    
guidesymopt> BEST orientation guidesym value     -20.80866569     for aa    -0.9739189135        0.8652160721E-01    -1.561171483     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0874504     RMS=    0.7605842581E-02
guidesymcheck> mean and sd:         0.4292276256        0.3126655205 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4666843450        1.4666843450       -3.4430138610
guidesymcheck> mean and sd:         0.4277390537        0.3083404048 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5151 E=    -119.222822047960     steps=   83 RMS= 0.73861E-02 Markov E=    -120.087450382052     t=      320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5152 E=    -119.541783144538     steps=  131 RMS= 0.63560E-02 Markov E=    -120.087450382052     t=      320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5153 E=    -119.020120024946     steps=  114 RMS= 0.77852E-02 Markov E=    -120.087450382052     t=      320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5154 E=    -119.527262898738     steps=   65 RMS= 0.65891E-02 Markov E=    -120.087450382052     t=      320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5155 E=    -119.739281265304     steps=   84 RMS= 0.66646E-02 Markov E=    -120.087450382052     t=      320.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5156 E=    -118.533051003960     steps=  111 RMS= 0.72640E-02 Markov E=    -120.087450382052     t=      320.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5157 E=    -119.345890433520     steps=   81 RMS= 0.75884E-02 Markov E=    -120.087450382052     t=      320.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5158 E=    -119.776549118843     steps=  109 RMS= 0.79322E-02 Markov E=    -120.087450382052     t=      320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5159 E=    -119.611944222960     steps=  144 RMS= 0.57796E-02 Markov E=    -120.087450382052     t=      320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5160 E=    -119.743711688854     steps=  151 RMS= 0.77413E-02 Markov E=    -120.087450382052     t=      320.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5161 E=    -119.181139261251     steps=  102 RMS= 0.72901E-02 Markov E=    -120.087450382052     t=      321.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5162 E=    -119.267602996783     steps=  121 RMS= 0.72679E-02 Markov E=    -120.087450382052     t=      321.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5163 E=    -119.072367519505     steps=  137 RMS= 0.59311E-02 Markov E=    -120.087450382052     t=      321.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5164 E=    -120.346738330065     steps=   79 RMS= 0.78016E-02 Markov E=    -120.087450382052     t=      321.2
guidesymopt> initial guidesym value for identity orientation=    -20.01898103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67954252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82530903     iterations=    10 aa    -0.415495         1.59838        -2.50165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88802275     iterations=    10 aa     -1.74436        0.626545        -1.57030    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67954252     iterations=    22 aa    -0.743290       -0.501775       -0.284541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91491158     iterations=    19 aa     -1.19362        0.496708       -0.416704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52934153     iterations=    10 aa     -2.37956       -0.935605         1.33884    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67954252     iterations=    11 aa    -0.858587       -0.317753       -0.729962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95010904     iterations=    18 aa     -1.27393        -1.26152       -0.985395    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67954252     iterations=    16 aa     -1.23502         2.34249         1.22559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54791658     iterations=    12 aa     0.734740       -0.606372        0.268047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06724615     iterations=    16 aa     -1.37953         2.43605       -0.622252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15483547     iterations=     7 aa     -2.67112       -0.298729         1.24734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81164339     iterations=     5 aa    -0.300602        -1.49431       -0.447409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07589369     iterations=    11 aa     -2.93167       -0.950116       -0.403046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39425397     iterations=    22 aa    -0.207547        -2.29699        0.628043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29953414     iterations=     9 aa      1.92602         2.51952        0.792330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54791658     iterations=     8 aa    -0.131907         2.29345       -0.740807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13920755     iterations=     9 aa      2.93539        0.987358        0.179402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39425397     iterations=    16 aa     0.442648        0.803564        0.324003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25088728     iterations=    15 aa      2.31378        0.190687         1.02746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97906346     iterations=    17 aa      1.24412        -1.03232        -1.14367    
guidesymopt> BEST orientation guidesym value     -20.67954252     for aa    -0.7432896175       -0.5017753924       -0.2845409503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3467383     RMS=    0.7801592342E-02
guidesymcheck> mean and sd:         0.4356212019        0.3040149409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3677403356        1.3677403356       -2.7883923490
guidesymcheck> mean and sd:         0.4333071104        0.3116242573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4717380854        1.5808811342       -3.1013379053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5165 E=    -119.956284046507     steps=   97 RMS= 0.75990E-02 Markov E=    -120.346738330065     t=      321.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5166 E=    -119.908251481702     steps=   84 RMS= 0.65760E-02 Markov E=    -120.346738330065     t=      321.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5167 E=    -118.780470211663     steps=   80 RMS= 0.69194E-02 Markov E=    -120.346738330065     t=      321.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5168 E=    -120.346494836239     steps=   70 RMS= 0.77314E-02 Markov E=    -120.346738330065     t=      321.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5169 E=    -119.984279699684     steps=  162 RMS= 0.79582E-02 Markov E=    -120.346494836239     t=      321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5170 E=    -120.346439757598     steps=   69 RMS= 0.63524E-02 Markov E=    -120.346494836239     t=      321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5171 E=    -119.213299871910     steps=   85 RMS= 0.62372E-02 Markov E=    -120.346439757598     t=      321.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5172 E=    -119.510121654948     steps=   81 RMS= 0.44269E-02 Markov E=    -120.346439757598     t=      321.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5173 E=    -119.342375443952     steps=  112 RMS= 0.74666E-02 Markov E=    -120.346439757598     t=      321.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5174 E=    -119.435810344177     steps=  152 RMS= 0.61233E-02 Markov E=    -120.346439757598     t=      321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5175 E=    -119.291363822019     steps=  121 RMS= 0.75206E-02 Markov E=    -120.346439757598     t=      321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5176 E=    -118.792711790243     steps=  102 RMS= 0.73606E-02 Markov E=    -120.346439757598     t=      321.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5177 E=    -119.419112288955     steps=   81 RMS= 0.74304E-02 Markov E=    -120.346439757598     t=      322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5178 E=    -120.152277513028     steps=   81 RMS= 0.76697E-02 Markov E=    -120.346439757598     t=      322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5179 E=    -120.346684587677     steps=  100 RMS= 0.54555E-02 Markov E=    -120.346439757598     t=      322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5180 E=    -119.539096563849     steps=  131 RMS= 0.72323E-02 Markov E=    -120.346684587677     t=      322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5181 E=    -120.346641647744     steps=   69 RMS= 0.63508E-02 Markov E=    -120.346684587677     t=      322.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5182 E=    -119.723883704181     steps=   85 RMS= 0.76601E-02 Markov E=    -120.346641647744     t=      322.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5183 E=    -119.616850384518     steps=   87 RMS= 0.74893E-02 Markov E=    -120.346641647744     t=      322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5184 E=    -118.730911958289     steps=  110 RMS= 0.64853E-02 Markov E=    -120.346641647744     t=      322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5185 E=    -120.145220115703     steps=   84 RMS= 0.69785E-02 Markov E=    -120.346641647744     t=      322.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5186 E=    -120.014920758085     steps=  129 RMS= 0.76796E-02 Markov E=    -120.346641647744     t=      322.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5187 E=    -119.745163402700     steps=   92 RMS= 0.62982E-02 Markov E=    -120.346641647744     t=      322.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5188 E=    -118.241988470031     steps=  102 RMS= 0.77682E-02 Markov E=    -120.346641647744     t=      322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5189 E=    -120.158945719687     steps=   76 RMS= 0.56333E-02 Markov E=    -120.346641647744     t=      322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5190 E=    -120.358538578181     steps=  139 RMS= 0.65507E-02 Markov E=    -120.346641647744     t=      322.7
guidesymopt> initial guidesym value for identity orientation=    -20.03059421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44871539    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78393962     iterations=    23 aa      1.13789        0.396436         2.11606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20354795     iterations=     7 aa      2.47801        -1.72943       -0.174000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48406519     iterations=     9 aa     -1.69400         2.19851         1.28081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48406519     iterations=    20 aa     0.308061         2.35693        0.696124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48406519     iterations=    16 aa      2.37596        0.148690       -0.707125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51513831     iterations=    21 aa     -1.05894       -0.272213         1.83628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20354795     iterations=     8 aa    -0.104611       -0.146246         1.54313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51513831     iterations=    19 aa    -0.531173        0.771828       -0.403143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44871539     iterations=     8 aa     -2.02079       -0.727119       -0.432800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20354795     iterations=     7 aa     0.964399E-02   -0.234923         2.86199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51513831     iterations=     9 aa    -0.365699        0.884678       -0.792589    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78393962     iterations=    11 aa     0.764987       -0.596579        0.316611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20354795     iterations=    11 aa      2.96751        0.268987       -0.208479E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20354795     iterations=    12 aa    -0.129193       -0.111125         1.06535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20354795     iterations=     8 aa    -0.134033        0.135904        -1.93269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86612275     iterations=    12 aa     -1.07337         1.10280       -0.900752E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44871539     iterations=    17 aa     -1.33136         2.65357        -1.61926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51513831     iterations=    15 aa     -1.40594        -2.26169        -1.31092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68121063     iterations=    17 aa     0.287129        -1.94322         1.64119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20354795     iterations=    14 aa    -0.263623         3.10533        0.252618    
guidesymopt> BEST orientation guidesym value     -20.78393962     for aa      1.137885507        0.3964361599         2.116056933     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3585386     RMS=    0.6550658545E-02
guidesymcheck> mean and sd:         0.3905436996        0.2558995901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.2752597292        1.2752597292       -3.3052273450
guidesymcheck> mean and sd:         0.3940540329        0.2496531037 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5191 E=    -120.391029725638     steps=   71 RMS= 0.69558E-02 Markov E=    -120.358538578181     t=      322.8
guidesymopt> initial guidesym value for identity orientation=    -20.27548975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42580677    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42580677     iterations=     9 aa      1.72219         2.51635        0.166121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11029820     iterations=     9 aa     0.246552         1.68786        -1.45218    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04970666     iterations=    12 aa    -0.470119        -1.13187        -2.00194    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04970666     iterations=     8 aa    -0.374153        -1.13334        -1.87239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42580677     iterations=     7 aa    -0.518523E-01   -0.172261         2.39354    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04970666     iterations=    18 aa     -1.06429        -1.02225        -2.68341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62681206     iterations=     9 aa      2.35017        0.698128         1.12226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42580677     iterations=    10 aa    -0.138659        0.297548E-01   -0.580252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62681206     iterations=     8 aa     -1.11101       -0.451859         2.11943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49418512     iterations=     7 aa      1.06593        0.124359        -1.06271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62681206     iterations=    15 aa     -1.06544       -0.258751E-01     1.47876    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63430861     iterations=    10 aa      2.47454       -0.381480       -0.869558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49418512     iterations=    12 aa      1.04690       -0.992011        -2.57049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50307603     iterations=    23 aa    -0.993419       -0.199699       -0.917950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41579471     iterations=    13 aa    -0.432206         1.46326        0.564194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49418512     iterations=    14 aa     -2.24553        0.499344E-01   -0.829004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63430861     iterations=    15 aa    -0.182299       -0.852934         1.11817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01322938     iterations=     9 aa     -1.62641        0.683941       -0.248201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41579471     iterations=     9 aa    -0.749400        -1.50056       -0.606576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42580677     iterations=     9 aa      2.54029        -1.64786       -0.129114    
guidesymopt> BEST orientation guidesym value     -21.04970666     for aa    -0.3741532255        -1.133339640        -1.872386658     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3910297     RMS=    0.6955846763E-02
guidesymcheck> mean and sd:         0.3866597180        0.2726972690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.2566654563        1.2566654563       -2.9413922713
guidesymcheck> mean and sd:         0.3659326913        0.2355253967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5192 E=    -119.030009242243     steps=   73 RMS= 0.78439E-02 Markov E=    -120.391029725638     t=      322.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5193 E=    -120.389169463464     steps=   84 RMS= 0.73460E-02 Markov E=    -120.391029725638     t=      322.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5194 E=    -120.329266626387     steps=   91 RMS= 0.64655E-02 Markov E=    -120.389169463464     t=      322.9
guidesymopt> initial guidesym value for identity orientation=    -20.36441438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56803639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54033191     iterations=    12 aa     0.582264        0.587178        0.259137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14835434     iterations=     8 aa     0.334303        -2.20638        -1.30421    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56803639     iterations=     8 aa      1.97665        -2.35635       -0.168827    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69728390     iterations=    17 aa      1.83071         2.24116         1.43559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08120570     iterations=     6 aa      1.65802       -0.385574        -1.82575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09431768     iterations=    12 aa     -1.59137       -0.973949E-01     2.34517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10982851     iterations=    17 aa     -2.35245       -0.882939E-01    0.122825    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69635773     iterations=    10 aa      1.70977         1.42620       -0.892953E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14473747     iterations=    16 aa      1.47932        0.967703         1.15881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56803639     iterations=    12 aa     0.152482E-01     3.11159        0.192112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56803639     iterations=    15 aa    -0.115210        0.789246E-01    -1.57450    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26337908     iterations=    11 aa     -2.12000        0.656947        0.671037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19378991     iterations=     8 aa      2.07764        -1.84122         1.03305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69635773     iterations=    13 aa     -1.05537        0.522615        -2.25508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39698753     iterations=     8 aa     0.725257        -1.53958        0.725736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69728390     iterations=    15 aa     -1.06566       -0.274793         1.90021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10843278     iterations=    11 aa      2.66288       -0.561852       -0.656844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69635773     iterations=    16 aa      1.90915         1.16530       -0.250034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07713563     iterations=    10 aa    -0.538891        -2.60162       -0.414058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37792858     iterations=     6 aa    -0.726853       -0.941425       -0.103783    
guidesymopt> BEST orientation guidesym value     -21.26337908     for aa     -2.120003799        0.6569472848        0.6710366123     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3292666     RMS=    0.6465473372E-02
guidesymcheck> mean and sd:         0.3889159734        0.3214918946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5090928181        1.5090928181       -3.2487466652
guidesymcheck> mean and sd:         0.4004291694        0.3474735773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7959377389        2.0906100502       -3.7280308504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5195 E=    -120.635337930790     steps=   71 RMS= 0.57146E-02 Markov E=    -120.329266626387     t=      323.0
guidesymopt> initial guidesym value for identity orientation=    -20.30255943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33819376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24832720     iterations=    13 aa    -0.236075E-01     1.15429         2.12773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43621983     iterations=    14 aa     0.767178E-01    0.949692        -1.62381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24832720     iterations=    22 aa    -0.270638         1.22799         2.46681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29590966     iterations=     8 aa      1.15379        0.788282       -0.511781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03463498     iterations=    12 aa     -1.16509         1.19936        -2.21961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33819376     iterations=    12 aa    -0.275508E-01   -0.444786E-01     1.60642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33819376     iterations=    12 aa    -0.461730E-01   -0.813099E-02   -0.770680E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16040308     iterations=     9 aa     0.557785         1.97204         1.67853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16040308     iterations=    28 aa     -1.38777       -0.429188        0.324154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15007838     iterations=     6 aa      1.17275         1.58621        -1.31726    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91309696     iterations=    16 aa      1.79963         1.93625        -1.49772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92450473     iterations=     9 aa     -1.15584        0.421134       -0.897892E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91309696     iterations=    13 aa    -0.378811         2.14063       -0.639132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92808346     iterations=     9 aa    -0.810025E-01    -1.42911        0.344795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11234308     iterations=    17 aa     0.995604        -1.40484        -1.20439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01974060     iterations=    10 aa     0.459628        0.212096       -0.762191    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91309696     iterations=    16 aa     -2.15606        0.452720        0.755968    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91309696     iterations=    11 aa     -1.98763        0.830438        0.542201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15878885     iterations=     8 aa      1.16025         1.06067        -1.22846    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91309696     iterations=    15 aa     -2.32528       -0.510800         1.18948    
guidesymopt> BEST orientation guidesym value     -20.91309696     for aa     -2.156055695        0.4527202944        0.7559679625     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6353379     RMS=    0.5714625682E-02
guidesymcheck> mean and sd:         0.4372495597        0.3582088829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8113551254        1.8113551254       -3.3560451054
guidesymcheck> mean and sd:         0.4369661296        0.3569287100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5196 E=    -119.509659261827     steps=  103 RMS= 0.74411E-02 Markov E=    -120.635337930790     t=      323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5197 E=    -119.267883170820     steps=  134 RMS= 0.72201E-02 Markov E=    -120.635337930790     t=      323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5198 E=    -118.373987890363     steps=  144 RMS= 0.75286E-02 Markov E=    -120.635337930790     t=      323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5199 E=    -120.537614034678     steps=   71 RMS= 0.51359E-02 Markov E=    -120.635337930790     t=      323.3
guidesymopt> initial guidesym value for identity orientation=    -20.16465711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36055318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38751245     iterations=    15 aa    -0.503778         2.29564        0.546456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38923798     iterations=    14 aa     0.387813        0.799470        0.334183    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36055318     iterations=    10 aa      1.18122       -0.981398E-01     1.39623    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36055318     iterations=    17 aa    -0.249499        -1.20163        -1.62168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20757193     iterations=     9 aa    -0.338629        0.831615       -0.510941    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36055318     iterations=    10 aa    -0.828065         1.91256       -0.365597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40206762     iterations=     7 aa     -1.35868         1.22612        0.784883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08538571     iterations=     8 aa     -1.65432       -0.958760        -1.39822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49722684     iterations=    13 aa     -1.92307         2.15845        0.151490    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04693873     iterations=     8 aa      2.15616         1.08064        0.507175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12395012     iterations=     9 aa      1.22623       -0.348764       -0.617030E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37188239     iterations=    10 aa     -1.03150       -0.135882        -2.39651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37188239     iterations=    10 aa    -0.731879       -0.490901        -1.55307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25007789     iterations=    22 aa     0.434744        0.771191         1.12133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35111651     iterations=     9 aa      1.68266        0.399737        0.104613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12051656     iterations=     8 aa    -0.167794        -2.87762       -0.324124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17315923     iterations=     7 aa     0.407806         1.86871         1.13664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10565115     iterations=    10 aa     0.402421         1.30282         2.27138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88634612     iterations=    22 aa     -1.37465        -1.07225         1.37444    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36055318     iterations=    11 aa     -2.27426       -0.882716         1.37717    
guidesymopt> BEST orientation guidesym value     -21.36055318     for aa      1.181215594       -0.9813975260E-01     1.396234807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5376140     RMS=    0.5135867485E-02
guidesymcheck> mean and sd:         0.3929455140        0.3738255100 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7502700926        1.7502700926       -3.6897785837
guidesymcheck> mean and sd:         0.4067331725        0.4012056014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1446480618        3.2860387646       -3.0659795211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5200 E=    -119.600187845165     steps=   61 RMS= 0.67398E-02 Markov E=    -120.537614034678     t=      323.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5201 E=    -120.508862355288     steps=   71 RMS= 0.70833E-02 Markov E=    -120.537614034678     t=      323.4
guidesymopt> initial guidesym value for identity orientation=    -20.14553857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29530953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02695725     iterations=    12 aa     -1.46906       -0.908768       -0.885859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44769241     iterations=    15 aa      2.02504        -1.96298        -1.35416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36484686     iterations=    11 aa      2.33660         1.11325       -0.866207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36484686     iterations=    10 aa     0.705346       -0.571417         1.93929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47607747     iterations=     7 aa     0.272930         1.11564         1.10968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12003747     iterations=     9 aa     -1.03128        -2.17289         1.24640    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09342476     iterations=    18 aa     -1.30657        -1.35365        -1.03996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42224968     iterations=    22 aa    -0.854631E-01   -0.266287        -1.42456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08158316     iterations=     6 aa    -0.169415         1.46990       -0.962937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21729851     iterations=     6 aa     -1.73537        -1.10229       -0.668976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19050585     iterations=     6 aa     0.476765E-01   -0.953567        -2.67051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44769241     iterations=    18 aa    -0.930457         1.06865        -2.94361    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29530953     iterations=    12 aa    -0.896975E-01    -1.17719        -1.40688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33912490     iterations=     9 aa     -2.33373        0.585096       -0.691471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44769241     iterations=     8 aa      2.05814        -1.90118        -1.34443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02695725     iterations=    11 aa    -0.119216        -1.67350        0.542829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00123497     iterations=     9 aa      2.34277       -0.112262        0.186056E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26407477     iterations=     8 aa      1.09931        0.843887        -3.03377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21729851     iterations=    20 aa     0.939686        -1.98455         1.13356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22884962     iterations=     7 aa    -0.675901        0.678622E-01    -1.59171    
guidesymopt> BEST orientation guidesym value     -21.29530953     for aa    -0.8969746575E-01    -1.177191995        -1.406884039     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5088624     RMS=    0.7083330942E-02
guidesymcheck> mean and sd:         0.3661506403        0.3000678643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.2899474978        1.2899474978       -3.8212554878
guidesymcheck> mean and sd:         0.3952222499        0.3530624944 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5464151830        2.0356285042       -3.1209926975
      32        1.6275637852        2.9175112830       -3.8212554878
guidesymcheck> suggest replacing atom       32 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5202 E=     -119.3182451182 steps=   68 RMS= 0.66546E-02                               t=      323.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5203 E=     -119.7671436655 steps=   57 RMS= 0.66953E-02                               t=      323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5204 E=    -119.623446720592     steps=   77 RMS= 0.59566E-02 Markov E=    -120.508862355288     t=      323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5205 E=    -120.426488235156     steps=   88 RMS= 0.78043E-02 Markov E=    -120.508862355288     t=      323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5206 E=    -119.884750105723     steps=   78 RMS= 0.62060E-02 Markov E=    -120.508862355288     t=      323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5207 E=    -120.100949317643     steps=   92 RMS= 0.76391E-02 Markov E=    -120.508862355288     t=      323.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5208 E=    -120.299382473285     steps=   68 RMS= 0.74837E-02 Markov E=    -120.508862355288     t=      323.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5209 E=    -120.106427956074     steps=  105 RMS= 0.73420E-02 Markov E=    -120.508862355288     t=      323.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5210 E=    -118.794049856486     steps=  144 RMS= 0.76583E-02 Markov E=    -120.508862355288     t=      323.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5211 E=    -118.789750216324     steps=  178 RMS= 0.73214E-02 Markov E=    -120.508862355288     t=      324.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5212 E=    -120.187731215241     steps=   72 RMS= 0.70063E-02 Markov E=    -120.508862355288     t=      324.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5213 E=    -120.478105077392     steps=   74 RMS= 0.75447E-02 Markov E=    -120.508862355288     t=      324.1
guidesymopt> initial guidesym value for identity orientation=    -20.07294111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49319767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30067268     iterations=     7 aa     -2.93439        0.707782        0.335953    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.49319767     iterations=    13 aa     0.519740       -0.955294       -0.381485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88967104     iterations=     9 aa     -2.45287        0.123664         1.91133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12706070     iterations=     8 aa     -1.46502        0.968486         1.72391    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15623068     iterations=     8 aa    -0.689015        0.112118        -1.63901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43582489     iterations=    15 aa      1.09184       -0.637111        -2.14582    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49319767     iterations=    11 aa    -0.715463         1.96540       -0.442900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03407243     iterations=    10 aa    -0.704027E-04     1.18379       -0.537008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16632256     iterations=     7 aa     -1.79843        0.370621         2.16907    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.49319767     iterations=    18 aa     -1.15303        -1.07904        -2.63192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51869372     iterations=    11 aa    -0.743866       -0.691186       -0.614762E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43582489     iterations=    10 aa    -0.984986        -1.94601        0.502049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42382757     iterations=    10 aa    -0.171757         2.15852        -2.44189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16632256     iterations=    13 aa     -1.16976        -1.44676       -0.961842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43802473     iterations=    14 aa     0.788968        -2.37485       -0.430202    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49319767     iterations=    12 aa    -0.920395         1.86079       -0.308862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26099459     iterations=    12 aa    -0.617110E-01     1.17548        0.885235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31578514     iterations=    12 aa    -0.157615       -0.768183       -0.183296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95615109     iterations=     7 aa      2.40080       -0.665368        -1.96521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15623068     iterations=     8 aa    -0.690295        0.123220        -1.66835    
guidesymopt> BEST orientation guidesym value     -21.49319767     for aa     0.5197398417       -0.9552944613       -0.3814853551     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4781051     RMS=    0.7544666564E-02
guidesymcheck> mean and sd:         0.3381241361        0.2788222004 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3719449031        0.3377023861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4632596811        1.8387774343       -3.1332648802
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5214 E=    -120.181549746218     steps=   78 RMS= 0.68679E-02 Markov E=    -120.478105077392     t=      324.1
guidesymopt> initial guidesym value for identity orientation=    -20.38697983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42618141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57859368     iterations=     6 aa    -0.729310         2.28601         1.21977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49105698     iterations=    12 aa     -1.18380       -0.847673        0.804051    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38943134     iterations=     7 aa     0.590658        0.673971         1.88302    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32467548     iterations=    14 aa      1.36774        -1.77331       -0.321094    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42618141     iterations=    13 aa     -1.83081        0.998028        0.462600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34551225     iterations=    16 aa      1.46308         1.62951       -0.284497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30646389     iterations=    18 aa      1.43435         1.65385        -1.96622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60865561     iterations=     9 aa    -0.141875        0.650404E-01   -0.129212    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38943134     iterations=    11 aa     0.535969       -0.630480        -1.36533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57265725     iterations=     7 aa     -2.02860        -1.02176        0.772026E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28641523     iterations=     7 aa      1.89298         1.92118         1.04075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57265725     iterations=    16 aa     -2.22377       -0.517055       -0.242783    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22812011     iterations=    14 aa     -1.52292         1.68695       -0.948557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57947696     iterations=    15 aa     -1.37361        -1.45809       -0.440376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30646389     iterations=    11 aa     -1.04711         1.29736       -0.438468E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58709133     iterations=    11 aa      2.20244        -1.75232         1.39292    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.42618141     iterations=    15 aa      1.25887        0.987479         2.64103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12940287     iterations=    20 aa      2.30726        0.806018         1.91090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53833467     iterations=    12 aa     -2.36439        -2.19085        0.395530    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42618141     iterations=     9 aa     -2.20064        0.153721        0.962374    
guidesymopt> BEST orientation guidesym value     -21.42618141     for aa     -1.830805967        0.9980275911        0.4625997353     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1815497     RMS=    0.6867853148E-02
guidesymcheck> mean and sd:         0.4227786660        0.4237161599 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.8506918839        1.8506918839       -3.5528222856
      45        1.8612926556        1.8612926556       -2.9433784672
guidesymcheck> suggest replacing atom       45 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5215 E=     -120.0661893749 steps=  127 RMS= 0.58967E-02                               t=      324.3
guidesymcheck> suggest replacing atom       32 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5216 E=     -119.9358758561 steps=   86 RMS= 0.73501E-02                               t=      324.3
guidesymcheck> mean and sd:         0.4117099259        0.4459963476 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0457030875        3.9069957431       -3.2793042312
      32        2.1230707070        3.9737625910       -3.5224787505
guidesymcheck> suggest replacing atom       32 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5217 E=     -119.1904646753 steps=  130 RMS= 0.72642E-02                               t=      324.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5218 E=     -120.3146549317 steps=  134 RMS= 0.56404E-02                               t=      324.5
guidesymcheck> new minimum improves the energy from     -120.1815497     to     -120.3146549    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5219 E=    -118.671067016552     steps=  120 RMS= 0.74065E-02 Markov E=    -120.314654931747     t=      324.5
guidesymopt> initial guidesym value for identity orientation=    -20.73199320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99069186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85850210     iterations=    12 aa      1.53025        0.821280        0.607021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69962896     iterations=     8 aa     -1.23662        0.747068         2.02314    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62208918     iterations=    17 aa     -1.31733         1.58997        0.200560E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84433524     iterations=    10 aa      1.75148        -1.74754       -0.429310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50528769     iterations=    13 aa     0.969800        -1.16875        0.178958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39745960     iterations=     7 aa     -1.67732       -0.330592       -0.587729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66506420     iterations=     7 aa    -0.759340       -0.344925E-01    -2.45169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84433524     iterations=     6 aa      1.76260         2.05639        0.929342    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.62208918     iterations=    12 aa     0.839976         2.17166        -1.20270    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62208918     iterations=     7 aa      1.17967       -0.125846         1.40936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40871783     iterations=    14 aa     -2.04551        -1.74719       -0.810837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99598890     iterations=    14 aa     -2.16785       -0.984425       -0.417488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95525643     iterations=    13 aa    -0.297635       -0.765787       -0.380284    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73610832     iterations=    14 aa     -1.17096        -1.63888       -0.332930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51746692     iterations=     8 aa      2.34629        0.804775         1.91066    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.62208918     iterations=    14 aa     -2.11342        0.488776        0.802440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53959471     iterations=    14 aa    -0.144270         1.55977       -0.383379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73610832     iterations=     9 aa     0.621164        -2.00745        0.829051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91752359     iterations=    21 aa     0.792350        0.437254        0.112988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85850210     iterations=    11 aa     -1.08278         1.22299        -1.48903    
guidesymopt> BEST orientation guidesym value     -21.62208918     for aa      1.179665923       -0.1258459844         1.409359983     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3146549     RMS=    0.7406501784E-02
guidesymcheck> mean and sd:         0.3679018576        0.3345076600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3739466326        0.3397416042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4233859959        1.6152133020       -3.3091002864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5220 E=    -120.314560576245     steps=   62 RMS= 0.60658E-02 Markov E=    -120.314654931747     t=      324.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5221 E=    -120.314464945046     steps=   56 RMS= 0.76689E-02 Markov E=    -120.314560576245     t=      324.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5222 E=    -120.314759036814     steps=   68 RMS= 0.50883E-02 Markov E=    -120.314464945046     t=      324.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5223 E=    -120.380717934209     steps=  113 RMS= 0.67587E-02 Markov E=    -120.314759036814     t=      324.7
guidesymopt> initial guidesym value for identity orientation=    -20.61264080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99770462    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.77003808     iterations=    11 aa      1.25566        0.383420         2.10181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95847171     iterations=    11 aa    -0.845559         2.21713         1.36866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99770462     iterations=     8 aa      2.95077       -0.348242       -0.117393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54824949     iterations=    13 aa    -0.579468         1.33212        0.666981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99770462     iterations=    13 aa    -0.160530       -0.961245E-01    0.436000    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.77003808     iterations=    17 aa     -1.53219         1.43115        0.166139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86984790     iterations=     8 aa    -0.376607       -0.279239        -2.66723    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.77003808     iterations=     6 aa     0.346819        -1.01175       -0.636973    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.77003808     iterations=    23 aa    -0.997634         1.84826       -0.226193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64715926     iterations=    10 aa     -2.30717        -2.06025       -0.720419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86984790     iterations=    14 aa    -0.253930       -0.328013        -2.12911    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.77003808     iterations=    10 aa     0.592661       -0.867225       -0.149802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95847171     iterations=    18 aa     0.383648        -1.29479         1.93879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95847171     iterations=    15 aa      2.11800        -1.17264        -1.43474    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58760143     iterations=    12 aa     -1.66339        -1.93684        0.917257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99770462     iterations=    11 aa     -1.99425        -2.61711       -0.172615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17905148     iterations=     9 aa     -1.46054         1.17191         2.02405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93083029     iterations=    12 aa     0.210985         1.11434        -1.96154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45891207     iterations=     7 aa      1.33939        -2.47009        0.910745E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95847171     iterations=     9 aa    -0.751720       -0.823959        0.142022    
guidesymopt> BEST orientation guidesym value     -21.77003808     for aa    -0.9976344928         1.848256522       -0.2261930888     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3807179     RMS=    0.6758746554E-02
guidesymcheck> mean and sd:         0.3354384228        0.2954767320 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3348250192        0.2865878849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5224 E=    -120.035302927935     steps=   61 RMS= 0.66067E-02 Markov E=    -120.380717934209     t=      324.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5225 E=    -120.346723998488     steps=  126 RMS= 0.76970E-02 Markov E=    -120.380717934209     t=      324.9
guidesymopt> initial guidesym value for identity orientation=    -20.36585606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48724177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15367660     iterations=    15 aa    -0.194901         1.66240         1.68352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03222233     iterations=     7 aa     -1.51585        -1.49174        0.202993E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38373526     iterations=    13 aa     0.161577        0.861883E-01    0.103885E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26401642     iterations=    12 aa      1.91434         1.89343        -1.52726    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35532006     iterations=    11 aa     -1.70326       -0.900391        -1.50817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21156743     iterations=    10 aa    -0.448110        -1.30240       -0.534146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61432198     iterations=     9 aa    -0.845235       -0.146031         1.83657    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26401642     iterations=    14 aa    -0.104933         2.21585       -0.797848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60534792     iterations=    19 aa    -0.286356         2.79069       -0.184632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03222233     iterations=    18 aa    -0.618147         1.17832         2.30184    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26401642     iterations=    11 aa      1.40017         2.11449        -1.39434    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26401642     iterations=    13 aa     0.211848        -1.05904       -0.971037    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26401642     iterations=    11 aa     -1.57784         1.40318        0.132429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50696333     iterations=    13 aa    -0.875334        -1.54559         1.51047    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26401642     iterations=    12 aa     -2.21650        -1.30669         1.43176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03222233     iterations=    16 aa     0.865841        0.541625       -0.367110    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42747863     iterations=    11 aa    -0.248981        -2.94289         1.07652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72080859     iterations=    12 aa      1.15014         1.93142        0.200370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48724177     iterations=    10 aa      1.77229        -2.66334       -0.312215    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26401642     iterations=    11 aa     0.631461       -0.818529       -0.138506    
guidesymopt> BEST orientation guidesym value     -21.26401642     for aa      1.914338036         1.893425438        -1.527259036     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3467240     RMS=    0.7697005795E-02
guidesymcheck> mean and sd:         0.3812426064        0.2527242848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3912116396        0.2765066227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.2672488453        2.3537230434       -3.6684241112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5226 E=    -120.347581757046     steps=   82 RMS= 0.49225E-02 Markov E=    -120.346723998488     t=      325.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5227 E=    -119.653580676108     steps=  115 RMS= 0.79478E-02 Markov E=    -120.347581757046     t=      325.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5228 E=    -119.416266474671     steps=   83 RMS= 0.52356E-02 Markov E=    -120.347581757046     t=      325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5229 E=    -120.346866621241     steps=   72 RMS= 0.71958E-02 Markov E=    -120.347581757046     t=      325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5230 E=    -119.421078860724     steps=   93 RMS= 0.77462E-02 Markov E=    -120.346866621241     t=      325.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5231 E=    -120.347607381000     steps=   79 RMS= 0.62579E-02 Markov E=    -120.346866621241     t=      325.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5232 E=    -120.239898407886     steps=   69 RMS= 0.79805E-02 Markov E=    -120.347607381000     t=      325.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5233 E=    -120.347398921617     steps=   73 RMS= 0.59675E-02 Markov E=    -120.347607381000     t=      325.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5234 E=    -120.160152581855     steps=   70 RMS= 0.64602E-02 Markov E=    -120.347398921617     t=      325.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5235 E=    -120.365509249350     steps=  122 RMS= 0.59991E-02 Markov E=    -120.347398921617     t=      325.4
guidesymopt> initial guidesym value for identity orientation=    -20.22947508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54163869    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69182997     iterations=    15 aa      2.45227       -0.739444        -1.08793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48333917     iterations=    16 aa      1.44479        -1.46275       -0.540965E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34180719     iterations=    14 aa     -1.91182        0.226206         2.23866    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86700556     iterations=    10 aa      2.38330         1.56524        -1.63398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86700556     iterations=    11 aa     -1.74774         1.17568        0.305030    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99758026     iterations=    18 aa     0.803221        -2.22636         1.11256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32249788     iterations=    14 aa      1.52668        0.682168        0.632068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80762249     iterations=     8 aa    -0.895213E-01   -0.969058        -1.85376    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05108833     iterations=     9 aa      1.07372       -0.519770       -0.506605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36386612     iterations=     9 aa    -0.424547         2.03732        0.495496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46844696     iterations=     6 aa     -1.45426        -1.71330        0.441698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86700556     iterations=     7 aa     0.311665         2.24678       -0.998703    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99758026     iterations=    17 aa      3.05770       -0.763502         1.60448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27342309     iterations=     8 aa     0.355251         1.49445        -1.04449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32249788     iterations=    10 aa    -0.901588         1.50586        -1.60977    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99758026     iterations=    19 aa     0.260763         1.00882        0.741430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48390934     iterations=     7 aa      1.31959       -0.307897        -1.17524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46639084     iterations=    11 aa     0.550478E-01    -1.85529         1.06049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54163869     iterations=     9 aa    -0.596741        0.548294        0.134982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80762249     iterations=     7 aa     0.911126        0.119149         1.49986    
guidesymopt> BEST orientation guidesym value     -20.99758026     for aa     0.2607632108         1.008824605        0.7414301813     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3655092     RMS=    0.5999056915E-02
guidesymcheck> mean and sd:         0.4401811404        0.2979041032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4342033808        0.2845491412 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5236 E=    -120.528605750274     steps=   65 RMS= 0.59366E-02 Markov E=    -120.365509249350     t=      325.5
guidesymopt> initial guidesym value for identity orientation=    -20.37769440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73094834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80001351     iterations=    14 aa     0.992158       -0.872547         2.82313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73094834     iterations=    12 aa     0.132617        -2.17628       -0.909939    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04437332     iterations=    16 aa      1.15911       -0.105314        -1.85515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79747764     iterations=    12 aa      1.35463        -1.88810       -0.157961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66787529     iterations=    10 aa     -2.42106        0.915265        -1.65229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35740845     iterations=    15 aa      1.55653       -0.878067         1.19474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66787529     iterations=    11 aa     -2.30713       -0.684621E-01    -1.32519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18031331     iterations=     9 aa    -0.476839        0.176215        -1.15892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46891069     iterations=     6 aa     0.355590        0.797477         2.15009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80001351     iterations=    15 aa      1.52013         1.68096       -0.290847E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80001351     iterations=    28 aa    -0.467092       -0.743902        0.275107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80001351     iterations=    10 aa    -0.937424       -0.145862        -1.31939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79747764     iterations=     7 aa    -0.563751        0.599834       -0.458697E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12102930     iterations=    19 aa     -1.11444         2.09322       -0.421934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46697859     iterations=     9 aa    -0.428683       -0.253958        -1.99022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73094834     iterations=     8 aa    -0.973951        -2.21480        -1.39022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38604523     iterations=    12 aa     0.118809        0.917180E-01    0.330232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42128268     iterations=    10 aa     -1.12130         1.38887        -1.42594    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35740845     iterations=    16 aa    -0.677114        -1.60110       -0.992454    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12102930     iterations=    13 aa    -0.912191       -0.957026        -3.06730    
guidesymopt> BEST orientation guidesym value     -21.12102930     for aa    -0.9121906481       -0.9570263546        -3.067304171     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5286058     RMS=    0.5936615341E-02
guidesymcheck> mean and sd:         0.4247661694        0.3159112067 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4336267674        0.3443599068 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.4883611138        2.3454715902       -3.7146332243
      21        1.5297391227        1.9440609757       -3.2786304405
guidesymcheck> suggest replacing atom       21 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5237 E=     -119.8362391986 steps=   67 RMS= 0.79481E-02                               t=      325.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5238 E=     -119.9627201506 steps=   86 RMS= 0.50223E-02                               t=      325.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5239 E=    -119.487231830705     steps=  151 RMS= 0.59267E-02 Markov E=    -120.528605750274     t=      325.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5240 E=    -119.729505552690     steps=  100 RMS= 0.73578E-02 Markov E=    -120.528605750274     t=      325.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5241 E=    -119.724736413674     steps=  132 RMS= 0.69627E-02 Markov E=    -120.528605750274     t=      325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5242 E=    -120.602841367744     steps=   72 RMS= 0.52859E-02 Markov E=    -120.528605750274     t=      325.9
guidesymopt> initial guidesym value for identity orientation=    -20.38215433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45715611    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96653930     iterations=    15 aa      1.13159        0.153289        -1.41688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31723163     iterations=     8 aa     0.171635         2.53560        -1.78233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48574277     iterations=    17 aa     -1.39905         1.04074        -1.02818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41568625     iterations=    14 aa    -0.652029        -2.62573        0.202194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96653930     iterations=     8 aa     -1.59083        -1.39273       -0.241442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96653930     iterations=    15 aa     0.889473        0.570041       -0.636593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37075416     iterations=     8 aa     0.356680       -0.950023        -2.60722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86122252     iterations=    13 aa     -2.32169       -0.429816       -0.563198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44251175     iterations=     9 aa     -1.93764        -1.57565        -1.07848    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.45715611     iterations=    12 aa      3.24496        0.928742        -1.25794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36626580     iterations=    11 aa     0.473319         2.70017       -0.252987E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.45715611     iterations=    12 aa     0.936899        0.540728         2.26685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53225560     iterations=    12 aa    -0.867887        -1.73586        -1.13620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52241398     iterations=    10 aa      1.53086       -0.850902         1.32321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96653930     iterations=    14 aa     0.973902        0.454828       -0.876730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34725192     iterations=     8 aa      1.40542        -1.01256       -0.476772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35025337     iterations=    12 aa     -1.01011         1.53789        0.323579    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.45715611     iterations=    12 aa     0.770396         2.49032        -1.07727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52241398     iterations=     7 aa     -1.54152        -1.10227        -1.71228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83753573     iterations=    13 aa      2.40791       -0.990487        -1.16654    
guidesymopt> BEST orientation guidesym value     -21.45715611     for aa      3.244960852        0.9287422792        -1.257944574     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6028414     RMS=    0.5285940136E-02
guidesymcheck> mean and sd:         0.3971154383        0.3383913695 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3549867102        0.2610540950 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5243 E=    -119.460832334065     steps=   69 RMS= 0.79494E-02 Markov E=    -120.602841367744     t=      325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5244 E=    -120.602341622051     steps=   49 RMS= 0.71034E-02 Markov E=    -120.602841367744     t=      326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5245 E=    -118.413389886091     steps=  108 RMS= 0.64587E-02 Markov E=    -120.602341622051     t=      326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5246 E=    -119.178735459007     steps=  113 RMS= 0.64824E-02 Markov E=    -120.602341622051     t=      326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5247 E=    -119.412922148096     steps=   61 RMS= 0.77364E-02 Markov E=    -120.602341622051     t=      326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5248 E=    -119.701336298007     steps=   64 RMS= 0.65484E-02 Markov E=    -120.602341622051     t=      326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5249 E=    -118.964324437627     steps=   82 RMS= 0.72605E-02 Markov E=    -120.602341622051     t=      326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5250 E=    -120.602516054426     steps=   62 RMS= 0.76240E-02 Markov E=    -120.602341622051     t=      326.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5251 E=    -120.504430342403     steps=   66 RMS= 0.77217E-02 Markov E=    -120.602516054426     t=      326.3
guidesymopt> initial guidesym value for identity orientation=    -20.43124174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78726210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90855932     iterations=    10 aa     0.317722        -1.15524         2.01087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66916629     iterations=    12 aa    -0.988481       -0.148083         1.01297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38292948     iterations=     7 aa      1.01047       -0.987525       -0.706113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52920501     iterations=    13 aa      1.82666        -2.61651       -0.102123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52920501     iterations=     9 aa      2.01817        -2.46503       -0.107888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82465401     iterations=     9 aa     -2.28290         1.49907         1.63166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58569863     iterations=    11 aa     -1.76059       -0.264968         2.18357    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56338573     iterations=     8 aa     -1.99786         1.14722        0.203826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50947845     iterations=     8 aa      3.12262       -0.663791        0.666495    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.56338573     iterations=    15 aa    -0.777708       -0.983622        -2.78083    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.56338573     iterations=    14 aa     -2.00666        -1.96466         1.26099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31130948     iterations=     7 aa     0.367621       -0.311405         2.09806    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.56338573     iterations=     9 aa     0.463829         2.49327       -0.982498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43590414     iterations=     8 aa      1.55652       -0.411850       -0.167589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28646956     iterations=    13 aa    -0.286457         3.06190        -1.07458    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.56338573     iterations=    19 aa    -0.702471         2.25479       -0.555740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00453517     iterations=    16 aa     0.240894        -2.23071         1.01416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66916629     iterations=    12 aa    -0.617597        -1.25280         2.70194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90760326     iterations=    15 aa     0.609310        0.740213       -0.408420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00453517     iterations=    11 aa    -0.940541         1.16490         2.49022    
guidesymopt> BEST orientation guidesym value     -21.56338573     for aa     0.4638289092         2.493268244       -0.9824982629     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5044303     RMS=    0.7721659883E-02
guidesymcheck> mean and sd:         0.3890646510        0.3492585346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5263346733        1.5263346733       -3.3673034189
guidesymcheck> mean and sd:         0.3503458404        0.2718809386 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5252 E=    -120.703674369229     steps=   75 RMS= 0.74132E-02 Markov E=    -120.504430342403     t=      326.4
guidesymopt> initial guidesym value for identity orientation=    -20.26555163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92595169    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26046438     iterations=    13 aa     0.365916E-01   -0.932115        -1.51666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77376022     iterations=    10 aa     0.885417E-01   -0.967768         1.44394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33778951     iterations=    14 aa     0.183359       -0.194486E-01    -1.22383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29757141     iterations=     7 aa      1.92713        0.521748        -1.15315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77376022     iterations=     9 aa    -0.810296       -0.407320       -0.781661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77376022     iterations=    20 aa    -0.176646       -0.899424        0.917502    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26046438     iterations=     9 aa     -2.40434       -0.878402         1.00164    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26046438     iterations=     7 aa     0.933707        0.112644         1.57191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77376022     iterations=    22 aa      1.88842         1.27455       -0.308607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87179401     iterations=    12 aa    -0.519980       -0.866051       -0.622663E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35880556     iterations=    11 aa     0.173432        -2.07316        -2.29048    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26046438     iterations=    12 aa     0.940677        0.531011         2.28727    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26046438     iterations=    13 aa    -0.302684       -0.996203        -2.12686    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26046438     iterations=    10 aa     -2.27356        0.594630        0.469739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34209767     iterations=    10 aa    -0.149011       -0.343971E-01   -0.647712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92595169     iterations=    16 aa    -0.318323         1.12217         1.51358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36849722     iterations=    16 aa     -1.83163        -1.56093        -1.07171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34209767     iterations=    11 aa     -1.58553         2.69838        0.235538    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33778951     iterations=    12 aa    -0.429784E-01    0.223983         2.49711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77376022     iterations=    21 aa    -0.173038         2.38253        0.775592    
guidesymopt> BEST orientation guidesym value     -21.26046438     for aa     0.3659162448E-01   -0.9321148435        -1.516656582     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7036744     RMS=    0.7413245301E-02
guidesymcheck> mean and sd:         0.3830611565        0.2893758441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.2514685469        1.2514685469       -3.7506164871
guidesymcheck> mean and sd:         0.3974787449        0.3190468134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4177633652        2.6692319121       -3.7506164871
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5253 E=    -120.725373640968     steps=  144 RMS= 0.61768E-02 Markov E=    -120.703674369229     t=      326.5
guidesymopt> initial guidesym value for identity orientation=    -20.15651870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82615441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72881067     iterations=    15 aa    -0.997813       -0.478433         2.14878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11150696     iterations=    11 aa     -1.32196       -0.887479         1.58059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30391853     iterations=    13 aa     0.140952       -0.743296E-01    -1.31883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22935918     iterations=     9 aa      1.05950        -1.43807        -1.34900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11150696     iterations=     9 aa     0.384516         1.81641        -2.20036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22573805     iterations=     8 aa      1.11325       -0.492605       -0.597134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28907925     iterations=     7 aa     -1.32531        -1.19998         1.02808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44208471     iterations=     8 aa      1.78344       -0.539774        0.889322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70829433     iterations=    20 aa     -1.50409        -1.34815       -0.130310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22573805     iterations=     7 aa      1.17576        0.313374        0.589202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81453163     iterations=    15 aa     0.733344        -1.01106         2.07995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25427237     iterations=    11 aa    -0.249269        -2.03908         1.31747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35317739     iterations=     9 aa     0.180534E-01   -0.151539        -1.35323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26015641     iterations=     5 aa     -1.06002         1.72272         1.39601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35317739     iterations=    14 aa      1.03575        -3.09692        0.105338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24914049     iterations=    15 aa    -0.791899        -1.47985        -1.01436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25026841     iterations=     8 aa     0.326178       -0.249440        -2.10177    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82615441     iterations=    11 aa      1.23376       -0.905134E-01    -1.88045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44473802     iterations=     8 aa     -2.15343         1.53320        0.992221    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23302718     iterations=    11 aa     -2.08577        0.979471        0.294027    
guidesymopt> BEST orientation guidesym value     -21.23302718     for aa     -2.085768013        0.9794705288        0.2940271593     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7253736     RMS=    0.6176760094E-02
guidesymcheck> mean and sd:         0.3786673180        0.2934568111 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.2758674007        1.2758674007       -3.7929061995
      36        1.3700765260        1.3700765260       -3.7664725341
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5254 E=     -120.0546268061 steps=   68 RMS= 0.76995E-02                               t=      326.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5255 E=     -119.7862726335 steps=  100 RMS= 0.75825E-02                               t=      326.6
guidesymcheck> mean and sd:         0.3691323684        0.2688843029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.2375407878        2.6076173138       -3.8079924807
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5256 E=    -120.298915534767     steps=   69 RMS= 0.78769E-02 Markov E=    -120.725373640968     t=      326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5257 E=    -119.896134444052     steps=   99 RMS= 0.68177E-02 Markov E=    -120.725373640968     t=      326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5258 E=    -119.804258790875     steps=  109 RMS= 0.66586E-02 Markov E=    -120.725373640968     t=      326.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5259 E=    -120.763879069082     steps=   78 RMS= 0.76720E-02 Markov E=    -120.725373640968     t=      326.8
guidesymopt> initial guidesym value for identity orientation=    -20.24472196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92988923    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38274298     iterations=    18 aa      1.84517       -0.493311        0.914520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76541290     iterations=     9 aa     -1.69822         1.88808         1.33726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50042753     iterations=     8 aa    -0.680615         1.70220        0.569186E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46609027     iterations=    21 aa    -0.403192        -1.17254         1.12886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75266819     iterations=    20 aa    -0.276522        -2.45173       -0.914763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49916125     iterations=     9 aa     0.138279        0.160637         1.27701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75266819     iterations=    10 aa      1.84639         2.23886         1.34208    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92988923     iterations=    10 aa      1.26995       -0.723132        -2.28067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64752886     iterations=    13 aa    -0.991594        0.525413        0.593458    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25400396     iterations=    12 aa    -0.883859        -3.05593         1.42785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47158544     iterations=     6 aa      1.71113       -0.893123        0.961926    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25400396     iterations=    10 aa     -1.77532         1.35617        0.347042E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90718239     iterations=    12 aa     0.418489        0.825095        0.391625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77358583     iterations=    18 aa     0.925725E-01   -0.971028         1.58908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46609027     iterations=     8 aa    -0.442970        -1.14874         1.06500    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77358583     iterations=    12 aa      1.12779         1.99026        0.255510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90718239     iterations=     9 aa     -2.30606       -0.398885       -0.762603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39887090     iterations=     9 aa    -0.952797         1.82063        0.970930E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90718239     iterations=    18 aa     -2.44679        0.643503        -1.14106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46609027     iterations=     7 aa      1.73374        0.954796       -0.121722    
guidesymopt> BEST orientation guidesym value     -21.25400396     for aa     -1.775321669         1.356172849        0.3470422113E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7638791     RMS=    0.7671950456E-02
guidesymcheck> mean and sd:         0.3863186605        0.2837329679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.2853326105        1.2853326105       -3.6982396323
guidesymcheck> mean and sd:         0.3826505919        0.2627791699 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5260 E=    -119.516157808624     steps=   81 RMS= 0.77930E-02 Markov E=    -120.763879069082     t=      326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5261 E=    -120.212562362506     steps=  131 RMS= 0.79336E-02 Markov E=    -120.763879069082     t=      327.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5262 E=    -120.905173097408     steps=   64 RMS= 0.65942E-02 Markov E=    -120.763879069082     t=      327.0
guidesymopt> initial guidesym value for identity orientation=    -20.23962982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88838122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67318012     iterations=    13 aa      2.18797        0.569970       -0.872015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63805510     iterations=    18 aa     -1.24851       -0.720451         2.29196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20429155     iterations=     9 aa     0.315523        -1.04716        -2.82762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30949850     iterations=    12 aa      2.31515       -0.111110        -2.27236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59912982     iterations=    10 aa     0.598072        -2.22645       -0.617444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67318012     iterations=    10 aa     -1.12127         2.10318         1.14666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63805510     iterations=     9 aa     0.111238E-01     1.20381        -1.40150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63805510     iterations=    10 aa      1.58097        -1.30583        0.127375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63805510     iterations=    13 aa      2.08142       -0.441148        0.713723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40269807     iterations=    15 aa    -0.434318         3.14022       -0.465501    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88838122     iterations=    16 aa      1.17992        0.128620        -1.53859    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22935201     iterations=    11 aa     0.945532        0.695883         2.43432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88838122     iterations=     9 aa     0.163957        -2.18556        0.803067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36476722     iterations=     7 aa      1.23302        0.978173         1.01367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78039514     iterations=    20 aa     0.869899       -0.960936         2.71647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23389360     iterations=     7 aa     0.949483        0.951327         1.42812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88838122     iterations=    11 aa    -0.202884        -2.13444        0.609654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36476722     iterations=     8 aa     -1.56905       -0.594280        0.493363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78039514     iterations=    21 aa     -1.25900         2.30125         1.18957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65497054     iterations=    10 aa     0.868992       -0.804419         2.31479    
guidesymopt> BEST orientation guidesym value     -21.22935201     for aa     0.9455318977        0.6958828720         2.434319875     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9051731     RMS=    0.6594166677E-02
guidesymcheck> mean and sd:         0.3883272694        0.2837230798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3779012815        0.2688562832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.2335319679        2.0917204067       -3.6597283765
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5263 E=    -120.904905282433     steps=   72 RMS= 0.74874E-02 Markov E=    -120.905173097408     t=      327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5264 E=    -120.486046648124     steps=   56 RMS= 0.77999E-02 Markov E=    -120.904905282433     t=      327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5265 E=    -120.363033802444     steps=   93 RMS= 0.67428E-02 Markov E=    -120.904905282433     t=      327.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5266 E=    -120.969504717284     steps=   74 RMS= 0.69156E-02 Markov E=    -120.904905282433     t=      327.2
guidesymopt> initial guidesym value for identity orientation=    -20.04918322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24396345    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24396345     iterations=    15 aa     0.964779        0.525331         2.23351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24396345     iterations=    12 aa     -2.38099        0.721942E-01    0.690404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73422973     iterations=     6 aa      1.22521       -0.350052E-01    -1.79895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08562579     iterations=    13 aa     -1.66116       -0.571884E-01    -1.73107    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24396345     iterations=    16 aa      2.03077         2.07429        -1.33327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53283713     iterations=    10 aa    -0.882748        0.650276        0.257944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51967406     iterations=     9 aa      2.20850         1.28529         1.30719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72438058     iterations=    15 aa     0.940534         2.07376        0.385254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29978754     iterations=    11 aa     -1.84025        0.915844        -1.22761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53283713     iterations=    16 aa    -0.668816E-01     1.18670        -1.31180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32479516     iterations=     7 aa     -1.18736         1.45109        -1.34496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72438058     iterations=     9 aa    -0.969193         2.37672         1.13399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53283713     iterations=    12 aa      2.12292       -0.299933        0.776875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11970697     iterations=    20 aa     -2.00908       -0.840233         2.13808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34611789     iterations=    10 aa     0.228801       -0.335183E-01   -0.897528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73422973     iterations=    12 aa    -0.589755        -2.03563        0.373667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10419162     iterations=     7 aa     0.440317        -3.09028       -0.332322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34611789     iterations=    10 aa    -0.850881E-01     3.18330       -0.343611    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24396345     iterations=    10 aa     -2.14710        -1.65406         1.22176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51967406     iterations=     9 aa     -1.01849        0.178598         1.05929    
guidesymopt> BEST orientation guidesym value     -21.24396345     for aa     0.9647787702        0.5253312778         2.233507624     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9695047     RMS=    0.6915599727E-02
guidesymcheck> mean and sd:         0.3705407569        0.2632149326 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3671463028        0.2651596930 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.2555763181        2.1912230613       -3.5635162958
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5267 E=    -120.883312174656     steps=   63 RMS= 0.75266E-02 Markov E=    -120.969504717284     t=      327.3
guidesymopt> initial guidesym value for identity orientation=    -20.30079200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31657983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26075663     iterations=    13 aa     0.886566        -2.49211        -1.82305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22142610     iterations=    11 aa     -1.57270         1.28042       -0.871765    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72858602     iterations=    21 aa     0.300708         1.03279        0.603117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47082478     iterations=     8 aa    -0.816403        0.208162        0.954361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66843144     iterations=    15 aa     0.810561        -1.91454       -0.433099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66142888     iterations=    13 aa    -0.670685E-01   -0.965505         1.32289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66843144     iterations=    15 aa      1.57706        -1.31641        0.154608    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21185264     iterations=    14 aa     -2.33727        -1.06381         1.07086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66843144     iterations=     8 aa    -0.372570         1.05581       -0.738240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12605642     iterations=     7 aa     0.530180E-01    -2.24084       -0.146955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66142888     iterations=    12 aa     -1.12932         2.34280         1.17308    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21185264     iterations=    11 aa    -0.441234        -1.03895        -2.33781    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21185264     iterations=    16 aa     0.862431       -0.226925        0.833442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45131009     iterations=    13 aa    -0.399234         1.54968        0.420419    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21185264     iterations=    14 aa      1.29775         2.37786        -1.22337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26626907     iterations=     8 aa     0.777157E-01    -3.14118       -0.337011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66142888     iterations=    11 aa    -0.945945         2.37895         1.12303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72858602     iterations=    30 aa    -0.904169        -1.88521        0.206400    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21185264     iterations=    27 aa     0.972644        0.360961         1.96079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26977533     iterations=     9 aa     0.561112        0.527009        0.965395    
guidesymopt> BEST orientation guidesym value     -21.21185264     for aa      1.297751357         2.377859547        -1.223366015     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8833122     RMS=    0.7526571611E-02
guidesymcheck> mean and sd:         0.3834820495        0.2752597529 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4005200499        0.3027225840 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5268 E=    -118.983079332592     steps=   77 RMS= 0.73168E-02 Markov E=    -120.883312174656     t=      327.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5269 E=    -119.817811391306     steps=  154 RMS= 0.70190E-02 Markov E=    -120.883312174656     t=      327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5270 E=    -120.027583107867     steps=   95 RMS= 0.62295E-02 Markov E=    -120.883312174656     t=      327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5271 E=    -119.735848038537     steps=   80 RMS= 0.75280E-02 Markov E=    -120.883312174656     t=      327.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5272 E=    -119.657502782830     steps=  101 RMS= 0.58675E-02 Markov E=    -120.883312174656     t=      327.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5273 E=    -120.539747161243     steps=  100 RMS= 0.63699E-02 Markov E=    -120.883312174656     t=      327.7
guidesymopt> initial guidesym value for identity orientation=    -20.08294188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37719062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12851344     iterations=    13 aa      1.42083         2.79172       -0.354865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10712741     iterations=     7 aa    -0.616134        -1.29276        0.798733E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23944082     iterations=    16 aa     -1.20526         3.17682       -0.434717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35304836     iterations=    13 aa      1.94243        0.492555        -1.95160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10798666     iterations=     9 aa    -0.189902       -0.376186E-01   -0.390470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19790671     iterations=    12 aa    -0.106911         2.07516        -2.16843    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60290628     iterations=    21 aa     -1.08287        0.366432        -2.12840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49025152     iterations=    18 aa      1.29312        -1.60110       -0.975194E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07734418     iterations=    15 aa     -1.60678        -2.48505         1.32610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37719062     iterations=     8 aa      2.10041        0.211367        0.870303    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37915755     iterations=    12 aa    -0.686058        0.441614        0.359740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64335262     iterations=    17 aa     -1.14936       -0.504144E-01    -1.71411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15025405     iterations=    18 aa    -0.902692E-01   -0.110715E-02     1.99462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15025405     iterations=     8 aa    -0.595049E-01    0.491007E-01    0.591127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23569387     iterations=     8 aa     0.455251        -1.44618        -2.01291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39458205     iterations=    11 aa     0.763688         1.31090        -1.55914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15025405     iterations=    19 aa      2.77906        -1.31832        0.604125E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39458205     iterations=     8 aa      2.24198        0.468821         1.76076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64335262     iterations=    13 aa     -1.20142        0.121722        -1.96720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10798666     iterations=    10 aa     0.736301         2.92692        0.233927    
guidesymopt> BEST orientation guidesym value     -21.07734418     for aa     -1.606779895        -2.485048576         1.326097951     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5397472     RMS=    0.6369893983E-02
guidesymcheck> mean and sd:         0.4085025365        0.3226890900 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4301931181        0.3634778829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6830859090        2.6478312271       -3.1746985841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5274 E=    -119.732609110368     steps=  152 RMS= 0.71808E-02 Markov E=    -120.539747161243     t=      327.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5275 E=    -119.516833960047     steps=   89 RMS= 0.59171E-02 Markov E=    -120.539747161243     t=      327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5276 E=    -119.108906235660     steps=  124 RMS= 0.74756E-02 Markov E=    -120.539747161243     t=      327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5277 E=    -119.003476048788     steps=  113 RMS= 0.67647E-02 Markov E=    -120.539747161243     t=      328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5278 E=    -120.538951888089     steps=   70 RMS= 0.62768E-02 Markov E=    -120.539747161243     t=      328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5279 E=    -119.505780803516     steps=   94 RMS= 0.76557E-02 Markov E=    -120.538951888089     t=      328.1
guidesymopt> initial guidesym value for identity orientation=    -20.12046689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69874693    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69874693     iterations=     9 aa    -0.496146         2.34296       -0.685314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61377609     iterations=    15 aa     0.947232        0.298157       -0.890100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31556714     iterations=     6 aa     -1.82343        -2.27908       -0.281046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66023082     iterations=     9 aa     -1.21814       -0.862666        -2.67413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36181054     iterations=    13 aa     -1.08232        -1.50985         1.34949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19796657     iterations=     7 aa      1.28178         1.38094        -2.34753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18393661     iterations=    16 aa     0.210236         1.32885       -0.315143    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70468400     iterations=    14 aa    -0.677262       -0.697734       -0.675551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18393661     iterations=    23 aa    -0.209171        -1.79566       -0.207278    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70468400     iterations=     8 aa      2.27930        0.655223       -0.947708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69874693     iterations=    13 aa     0.385669       -0.787084       -0.819994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22870137     iterations=    11 aa     -2.27673         1.78602       -0.291984E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23955566     iterations=    16 aa     -2.71325        0.945970       -0.275780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61377609     iterations=     8 aa      1.01998        -2.30999         1.22014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66023082     iterations=    14 aa      1.17833       -0.414741E-01     1.73782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18393661     iterations=    12 aa     0.162888        -1.79647        0.869154E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45896900     iterations=     8 aa    -0.651860        0.305076        0.725559    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70468400     iterations=    12 aa     -1.13039         2.09117        0.959896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18393661     iterations=    11 aa     -1.66712        -1.17422        -1.34569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69874693     iterations=     8 aa     0.944433        0.445698         2.07518    
guidesymopt> BEST orientation guidesym value     -20.70468400     for aa      2.279295048        0.6552231609       -0.9477077078     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5057808     RMS=    0.7655729667E-02
guidesymcheck> mean and sd:         0.4791732845        0.4475819919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5762638016        2.5762638016       -3.4216674011
guidesymcheck> mean and sd:         0.5042148092        0.4954082414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2324479975        4.8087117991       -3.4216674011
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5280 E=    -119.213501074737     steps=   87 RMS= 0.79547E-02 Markov E=    -119.505780803516     t=      328.2
guidesymopt> initial guidesym value for identity orientation=    -19.79950877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41501791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94742046     iterations=     7 aa      1.63190        -1.31665        -1.51155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11290869     iterations=     9 aa     0.262293E-01    -1.45004        0.162048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27810218     iterations=    15 aa      2.29687       -0.410347E-01    0.777068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27810218     iterations=    13 aa      2.02034         1.77634         1.38879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98574248     iterations=    13 aa     0.713961         1.76350         2.17012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15346039     iterations=     9 aa      1.14522       -0.226380       -0.930935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37684585     iterations=    12 aa     -1.49796         1.48427        0.211140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03208321     iterations=    13 aa      1.09113        -2.20253        -1.20557    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07560787     iterations=     9 aa      2.31871        -1.33083       -0.921461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06501293     iterations=    10 aa     -1.45383         2.48418       -0.811914E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36337570     iterations=    16 aa     -2.34060       -0.343430E-01    -1.01305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22796404     iterations=    10 aa     -1.09657        0.252760        -2.29912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22796404     iterations=    11 aa    -0.808267       -0.420667        -1.01328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10459495     iterations=     9 aa     0.774572       -0.840129        -1.22348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29088198     iterations=    14 aa     0.833690        -2.29932        0.784712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07560787     iterations=    11 aa    -0.785048        0.558804E-01    -1.27383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15346039     iterations=    12 aa      1.10060       -0.562195        -1.41536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72505515     iterations=     6 aa    -0.605837        -2.06520       -0.420362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10459495     iterations=     9 aa     -2.06643       -0.396084        0.405915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11331402     iterations=    10 aa      1.11338        0.628106        -2.65794    
guidesymopt> BEST orientation guidesym value     -20.41501791     for aa     -2.257743685        0.6614160539E-01   -0.9229689244     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.2135011     RMS=    0.7954686234E-02
guidesymcheck> mean and sd:         0.4784954597        0.2876469558 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4945981995        0.3228657486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6208022364        2.2020165866       -3.5879424815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5281 E=    -120.005758605205     steps=  109 RMS= 0.69655E-02 Markov E=    -119.213501074737     t=      328.3
guidesymopt> initial guidesym value for identity orientation=    -19.64118588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90329404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03805650     iterations=    16 aa     -2.26202       -0.280200        -1.22485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79815418     iterations=     7 aa     0.145512         1.36053       -0.803714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67624595     iterations=    11 aa    -0.308445E-01    -2.41335        -1.57533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97055792     iterations=    13 aa      1.37814         1.07758        -1.22533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03719058     iterations=    12 aa     0.511693         2.30520        0.954958    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90329404     iterations=    17 aa      1.11083       -0.539454        -2.18267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36144266     iterations=     7 aa      1.54410        -1.45334        0.131571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96042986     iterations=    11 aa     0.630102        -2.42597       -0.755043    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90329404     iterations=    17 aa     -1.92191        -1.03633       -0.301470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32649992     iterations=    17 aa     0.903538       -0.237334         1.07240    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90329404     iterations=    15 aa      2.67121        -1.48473         1.54327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32649992     iterations=    10 aa    -0.159146       -0.996086        -1.66022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80156091     iterations=     9 aa    -0.131042         2.31836        0.626279    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90329404     iterations=     5 aa      1.11446       -0.373226        -1.95944    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36144266     iterations=    10 aa     -1.01457        -2.20661        -1.23774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87330428     iterations=     8 aa      1.61692        0.842014       -0.873649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36144266     iterations=    28 aa      2.18623       -0.413012        0.785212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90626261     iterations=     9 aa    -0.671672E-01    -2.28645       -0.330919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97055792     iterations=     9 aa     0.115714        -1.54292        0.278546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70855421     iterations=     7 aa     0.884299E-01   -0.503453         2.57985    
guidesymopt> BEST orientation guidesym value     -20.90329404     for aa      1.110833102       -0.5394540981        -2.182669740     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0057586     RMS=    0.6965492292E-02
guidesymcheck> mean and sd:         0.4131911088        0.3922385630 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9238689739        1.9238689739       -3.5168329219
guidesymcheck> mean and sd:         0.3772925634        0.3289787400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9749926706        3.8988616445       -3.5168329219
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5282 E=    -119.972554873272     steps=  159 RMS= 0.58075E-02 Markov E=    -120.005758605205     t=      328.4
guidesymopt> initial guidesym value for identity orientation=    -20.22856838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25636255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64584191     iterations=    17 aa     0.476044       -0.760104       -0.252905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25636255     iterations=    10 aa     -2.10483         1.69954        -1.40296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12555216     iterations=    13 aa     0.704872E-01    -1.25580       -0.591901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69468644     iterations=    10 aa     -1.26001       -0.117288         1.79253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46208014     iterations=     9 aa      2.16666        0.427377       -0.382305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69468644     iterations=    13 aa     0.217412         1.18182        -1.48983    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25636255     iterations=    18 aa      1.06359       -0.101970E-01    -1.46248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41914791     iterations=    10 aa      2.46411       -0.209936        -1.20189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41914791     iterations=    15 aa     0.669193       -0.988746         1.99977    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64584191     iterations=    11 aa     -1.45367         1.71387        0.892057E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09554666     iterations=    12 aa      1.16845         2.68393        0.407372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46208014     iterations=    12 aa      1.57124         1.53310        0.270344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64584191     iterations=    10 aa     0.390974       -0.813913       -0.461014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18754653     iterations=    11 aa      2.02947       -0.195786        -1.69258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13316325     iterations=    11 aa     -1.00607        -1.11477       -0.797741    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25636255     iterations=    12 aa     0.859664        0.459187       -0.550694    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46208014     iterations=     8 aa      1.21383        -2.60025        -1.48545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12416962     iterations=    11 aa     -1.63725        0.223218        0.579689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49861985     iterations=    22 aa      2.42188        0.207362        0.907024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64584191     iterations=    14 aa      1.05768        0.776948         2.73161    
guidesymopt> BEST orientation guidesym value     -21.25636255     for aa     0.9472379297        0.3073607040       -0.8750579343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9725549     RMS=    0.5807522241E-02
guidesymcheck> mean and sd:         0.3482607276        0.3004035680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6658236631        1.6658236631       -3.6917197559
guidesymcheck> mean and sd:         0.3367418296        0.2748339211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5646256617        1.9339703714       -3.5778034395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5283 E=    -119.106606662261     steps=   86 RMS= 0.50540E-02 Markov E=    -119.972554873272     t=      328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5284 E=    -119.616744144844     steps=   70 RMS= 0.64089E-02 Markov E=    -119.972554873272     t=      328.5
guidesymopt> initial guidesym value for identity orientation=    -20.44539059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47482351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63286434     iterations=     7 aa    -0.558299         2.49549         1.29490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36256724     iterations=     8 aa     -1.01127        0.532107       -0.244809    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21410113     iterations=    11 aa      2.67046         1.07058        0.291535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77555796     iterations=    15 aa    -0.580243        0.670714       -0.937323E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61550564     iterations=     7 aa     0.767422       -0.975122         2.82491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54553300     iterations=    14 aa    -0.341590        -1.91735         1.23616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49266581     iterations=    10 aa     0.343674         1.77942        0.571744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22895842     iterations=     9 aa     0.935105         1.73699         1.31323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36256724     iterations=    12 aa      2.03137        0.186000E-01    0.453365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42049413     iterations=    12 aa     -1.30155       -0.487104        -2.02821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58468932     iterations=    13 aa     -2.35009       -0.162448        -1.47646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58100643     iterations=    16 aa     0.548259E-01     1.59952        0.549915E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89457359     iterations=    11 aa     0.944159       -0.164514         1.34162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48540776     iterations=     8 aa     -1.12404         2.90299       -0.907363E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31630827     iterations=     9 aa    -0.343693        0.139383        -1.18501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69764074     iterations=    15 aa    -0.347575E-01     2.30447         1.04900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63286434     iterations=    11 aa      1.86631        -1.74427        -1.29191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61550564     iterations=    18 aa      2.14651        0.913964       -0.297704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49266581     iterations=    11 aa     0.490149E-02    -1.43708        0.986905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89457359     iterations=    11 aa    -0.689733         2.18396       -0.391647    
guidesymopt> BEST orientation guidesym value     -21.47482351     for aa     0.9697699820        0.3075361488       -0.8635524941     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.6167441     RMS=    0.6408936208E-02
guidesymcheck> mean and sd:         0.3390113830        0.2604100860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.1379164815        1.1379164815       -3.6272435411
guidesymcheck> mean and sd:         0.3561297088        0.2913210418 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6323591888        2.0844101284       -3.5278268963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5285 E=    -119.873426829011     steps=   75 RMS= 0.66576E-02 Markov E=    -119.616744144844     t=      328.6
guidesymopt> initial guidesym value for identity orientation=    -20.32647622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25662518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25662518     iterations=    13 aa     -2.13419       -0.646584       -0.535064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61711070     iterations=    10 aa      1.93488         1.34586       -0.480499E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36546899     iterations=     9 aa     0.891962        -1.07017         1.14837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61711070     iterations=    11 aa     0.373693       -0.965372         2.39716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80253573     iterations=    12 aa      2.12118        0.366966       -0.561307    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25662518     iterations=    12 aa     0.902550        0.390375       -0.667751    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25662518     iterations=    12 aa     -1.93202         2.01136        -1.45778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62458506     iterations=    10 aa      1.22647        0.348335         1.86097    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20252280     iterations=    10 aa     -1.63143       -0.968693         1.53262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62145265     iterations=    14 aa     0.138345         2.36322       -0.684766    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62458506     iterations=    12 aa     -1.39919         1.52606       -0.693964E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93270718     iterations=    10 aa    -0.723323        -2.44191        -1.02305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80253573     iterations=    18 aa    -0.970253         1.17261        -2.65400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65368962     iterations=    11 aa     0.969463       -0.190207E-01   -0.718415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26713329     iterations=     9 aa     0.580489        -1.62598        0.247575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61711070     iterations=    18 aa    -0.678731       -0.398708       -0.238660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93270718     iterations=    22 aa      1.27522        -1.90663       -0.206427    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25662518     iterations=    11 aa      1.00263        0.178797        -1.09147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93270718     iterations=    10 aa      2.32167         1.32392         1.17585    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25662518     iterations=    10 aa     0.376942        -2.36273         1.02301    
guidesymopt> BEST orientation guidesym value     -21.25662518     for aa     -1.932023196         2.011356926        -1.457780470     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8734268     RMS=    0.6657637330E-02
guidesymcheck> mean and sd:         0.3624946968        0.2536320803 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3704112331        0.2833793418 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.3479703652        2.1658967476       -3.5325776494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5286 E=    -119.424107387721     steps=  100 RMS= 0.65916E-02 Markov E=    -119.873426829011     t=      328.7
guidesymopt> initial guidesym value for identity orientation=    -20.30682908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34552142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89739824     iterations=    12 aa      2.31873       -0.489846        0.585915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39837701     iterations=     8 aa     -2.87341        0.358892       -0.931611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55720426     iterations=     9 aa      2.19130        0.877457       -0.125081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13336624     iterations=    13 aa    -0.832181         1.62736        -1.45977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46682580     iterations=    26 aa      1.08935         3.27807       -0.725185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46682580     iterations=    10 aa     0.478450       -0.608837        -2.59918    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34552142     iterations=    12 aa     -2.07155       -0.712748       -0.518808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66674968     iterations=    12 aa      2.13093        0.343094       -0.630001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41850531     iterations=     8 aa     -2.22558        0.289131         2.19477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55720426     iterations=     7 aa    -0.331793         2.64379         1.02203    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34552142     iterations=    13 aa    -0.384652         1.15319         2.00124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89739824     iterations=    10 aa     0.570926        0.972235        -2.42123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63974816     iterations=    10 aa    -0.171765        -1.18624        -1.64869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89739824     iterations=    19 aa      2.32538       -0.469288        0.594559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19388304     iterations=    18 aa      1.28637       -0.834333        0.529313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15280724     iterations=    16 aa    -0.568295        0.381104         1.45951    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.34552142     iterations=    17 aa     -2.11477         1.58567        -1.42381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28851076     iterations=     7 aa     0.307960        -1.24642        0.371820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41850531     iterations=    13 aa     0.944507        -1.37367         1.13644    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46682580     iterations=    11 aa    -0.307096        0.783369         2.88973    
guidesymopt> BEST orientation guidesym value     -21.34552142     for aa     -2.114768883         1.585669388        -1.423808506     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4241074     RMS=    0.6591577686E-02
guidesymcheck> mean and sd:         0.3299060127        0.2508967516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.2041578393        1.2041578393       -3.3044332106
guidesymcheck> mean and sd:         0.3331510099        0.2708936088 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.1509853059        1.5378741023       -2.8272145114
      58        1.3855284207        2.2244359857       -3.4393543109
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5287 E=     -118.8216401549 steps=   95 RMS= 0.78793E-02                               t=      328.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5288 E=     -119.0918973631 steps=   88 RMS= 0.73242E-02                               t=      328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5289 E=    -118.324115930606     steps=  106 RMS= 0.51122E-02 Markov E=    -119.424107387721     t=      328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5290 E=    -119.797964025866     steps=  105 RMS= 0.61468E-02 Markov E=    -119.424107387721     t=      329.0
guidesymopt> initial guidesym value for identity orientation=    -20.20601895    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42490143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52243614     iterations=    10 aa     -1.16163       -0.994433        -1.14660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43621181     iterations=    15 aa     0.140050        -1.26912        0.270998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83896836     iterations=    12 aa     -2.50050       -0.745825         1.19550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52243614     iterations=    13 aa      1.26688        -1.07201         1.64581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65489506     iterations=    14 aa      1.90404        -1.13205        0.277283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53732050     iterations=     9 aa    -0.582840        -1.11477         2.57025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35827764     iterations=     7 aa      1.41228       -0.669476       -0.883281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21036746     iterations=     8 aa     0.321773        -1.17673        0.405540E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65489506     iterations=    21 aa    -0.821961        0.476979        0.479812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44050205     iterations=    11 aa    -0.107185       -0.248555       -0.574900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53732050     iterations=    16 aa      2.25725        0.453957        0.557562    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42490143     iterations=    13 aa     0.138782        -2.32093        0.948417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83896836     iterations=    22 aa    -0.422321       -0.974436        -1.87183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24492082     iterations=    11 aa      1.11990         2.69335        0.375430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83896836     iterations=    15 aa    -0.864838E-01   -0.966841        -1.29060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22208860     iterations=     6 aa      1.29729         1.11455        -1.70480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24182297     iterations=    10 aa    -0.694689        -1.35271         1.50026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44050205     iterations=     7 aa     0.943062E-01   -0.260227        0.925553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65489506     iterations=     9 aa     0.903055         1.03264        -2.69341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65489506     iterations=    20 aa     0.280619         1.08337        -1.89802    
guidesymopt> BEST orientation guidesym value     -21.42490143     for aa     0.1387823039        -2.320934652        0.9484166073     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7979640     RMS=    0.6146822689E-02
guidesymcheck> mean and sd:         0.4104506846        0.4113535960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3314692416        2.3314692416       -2.7427620245
guidesymcheck> mean and sd:         0.3640777479        0.3108926488 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3999157173        2.1437522685       -3.1648838904
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5291 E=    -119.168253378588     steps=  107 RMS= 0.72849E-02 Markov E=    -119.797964025866     t=      329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5292 E=    -119.617506524174     steps=   64 RMS= 0.74826E-02 Markov E=    -119.797964025866     t=      329.1
guidesymopt> initial guidesym value for identity orientation=    -20.10170236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71043243    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12789569     iterations=    18 aa     0.205269E-01   -0.454819        -2.44361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43755186     iterations=    19 aa     -1.33135        0.379301        -2.28212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64379933     iterations=    12 aa     0.950845       -0.129997         1.49386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39026295     iterations=    12 aa    -0.714086         1.64798        0.790060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17066067     iterations=     8 aa     -1.19595        0.102011E-01    0.660646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64379933     iterations=    22 aa     -2.51790       -0.643482         1.11336    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71043243     iterations=     9 aa    -0.423398       -0.739879        0.912278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52486379     iterations=    13 aa     0.201230E-01    -2.33058       -0.769674    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71043243     iterations=    10 aa      2.40422       -0.199142       -0.634735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26213501     iterations=    18 aa    -0.542812        -1.17599         2.57221    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44919644     iterations=     8 aa     -1.25385        -2.44778       -0.890866    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71043243     iterations=    10 aa    -0.848510       -0.742810E-01   -0.902291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32939275     iterations=    10 aa     -1.11435         2.67761        0.554948    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71043243     iterations=     7 aa      2.40603       -0.287564       -0.667630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12789569     iterations=     9 aa     -2.72533       -0.782592        0.268450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26662658     iterations=    10 aa      2.83759        -1.40085        0.147595    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71043243     iterations=     8 aa      2.13927        -1.54257        -1.06621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09357542     iterations=     9 aa     0.303375        0.484508       -0.221928    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71043243     iterations=    10 aa      2.18908        -1.42465        -1.03454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39026295     iterations=    11 aa     -1.46273       -0.711440        -1.58891    
guidesymopt> BEST orientation guidesym value     -20.71043243     for aa    -0.8485097301       -0.7428095185E-01   -0.9022905429     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6175065     RMS=    0.7482622222E-02
guidesymcheck> mean and sd:         0.4563637391        0.3180565728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7701369264        1.7701369264       -3.7498427258
guidesymcheck> mean and sd:         0.4632698011        0.2960454502 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5293 E=    -119.158461553437     steps=   87 RMS= 0.74526E-02 Markov E=    -119.617506524174     t=      329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5294 E=    -119.319076377582     steps=   80 RMS= 0.68601E-02 Markov E=    -119.617506524174     t=      329.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5295 E=    -119.523939800272     steps=  135 RMS= 0.67654E-02 Markov E=    -119.617506524174     t=      329.3
guidesymopt> initial guidesym value for identity orientation=    -20.05875141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02710759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02710759     iterations=    15 aa    -0.633565        -2.10563        0.575484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84064171     iterations=    15 aa    -0.410428         2.62738         1.04978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08364096     iterations=    16 aa      1.48309        0.822703         1.33034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67217966     iterations=    10 aa    -0.889803       -0.806711        -2.69810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67217966     iterations=    13 aa     -2.48291        -1.14051         1.18503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08364096     iterations=    17 aa     -1.59300       -0.710213         1.16432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63774524     iterations=    14 aa    -0.836461        0.499764        0.578101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10310949     iterations=    17 aa     -1.40508         1.05940       -0.409871    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02710759     iterations=    16 aa      1.07389        -1.01472        -2.70303    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02710759     iterations=    12 aa     -2.00866       -0.835360       -0.446051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63774524     iterations=    19 aa      2.21175       -0.515196        0.689895    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02710759     iterations=     9 aa    -0.350355E-01    -2.28178        0.873649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39884299     iterations=    19 aa    -0.427215        -1.36335       -0.263671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20591777     iterations=     9 aa      2.52370         1.98964        0.112826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20591777     iterations=    11 aa     0.137118        0.163657E-01    -2.61115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20591777     iterations=    12 aa    -0.840589        -2.92192       -0.209184E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67217966     iterations=    16 aa     0.850997         2.37259       -0.925592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17446074     iterations=    17 aa     -1.03301         2.72871        0.433672    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02710759     iterations=     9 aa     0.345574        -2.32403         1.03613    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02710759     iterations=    29 aa     -2.11643         1.57019        -1.42262    
guidesymopt> BEST orientation guidesym value     -21.02710759     for aa     -2.008658354       -0.8353599333       -0.4460510511     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5239398     RMS=    0.6765393677E-02
guidesymcheck> mean and sd:         0.4009344166        0.3138609389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6463296391        1.6463296391       -3.6883237206
guidesymcheck> mean and sd:         0.3858993582        0.2826027204 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.2470968401        1.7635411659       -3.1111697555
      54        1.2472747997        1.9960322640       -3.2464379239
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5296 E=     -119.2396727160 steps=   81 RMS= 0.56568E-02                               t=      329.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5297 E=     -119.1237984551 steps=  100 RMS= 0.64386E-02                               t=      329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5298 E=    -119.326763107841     steps=   83 RMS= 0.58389E-02 Markov E=    -119.523939800272     t=      329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5299 E=    -119.345631960351     steps=   99 RMS= 0.72800E-02 Markov E=    -119.523939800272     t=      329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5300 E=    -119.494283590384     steps=  111 RMS= 0.78683E-02 Markov E=    -119.523939800272     t=      329.6
guidesymopt> initial guidesym value for identity orientation=    -20.14220590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36399755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81162174     iterations=    30 aa     -2.56880       -0.721801        0.792444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25611466     iterations=     8 aa      1.11211       -0.205677       -0.614202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69342757     iterations=    15 aa     0.442523        -1.05857         2.50525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69342757     iterations=    12 aa    -0.915248        0.161584        -1.46351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16936402     iterations=    14 aa     -1.57904       -0.381322        0.126445    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36399755     iterations=    11 aa    -0.338820         1.12342         1.90544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74077893     iterations=     9 aa    -0.803579         1.90370       -0.408390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48200553     iterations=    14 aa     -1.99169        0.770033         1.83124    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24187478     iterations=    11 aa      1.58428       -0.927488E-01    0.394574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37594366     iterations=     9 aa      2.80724        0.233852        0.335399E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36399755     iterations=     9 aa     0.942072        0.370229       -0.800059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37594366     iterations=     9 aa     -1.70335         2.79707        0.461900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37594366     iterations=    10 aa      1.30625        -2.66697       -0.439868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17994077     iterations=    19 aa     -1.29788       -0.772797         1.57633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69342757     iterations=    11 aa    -0.913351        0.412289        -1.92075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81162174     iterations=     9 aa     0.704202       -0.114716         1.09248    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36399755     iterations=     8 aa      2.38783        -1.65477         1.53590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69342757     iterations=    10 aa      1.85592         1.35812        0.246940E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74077893     iterations=    18 aa     0.271701        -1.10807       -0.870997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37594366     iterations=     7 aa    -0.219961        0.311883        -1.91455    
guidesymopt> BEST orientation guidesym value     -21.36399755     for aa     0.9420721600        0.3702286752       -0.8000587375     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4942836     RMS=    0.7868313112E-02
guidesymcheck> mean and sd:         0.3613080083        0.3029265163 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4146872960        1.4146872960       -3.8208448279
      54        1.5486367760        1.5486367760       -3.0771419008
guidesymcheck> suggest replacing atom       54 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5301 E=     -118.9126570320 steps=   76 RMS= 0.73632E-02                               t=      329.7
guidesymcheck> suggest replacing atom       40 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5302 E=     -119.7653180196 steps=  153 RMS= 0.76194E-02                               t=      329.8
guidesymcheck> mean and sd:         0.3620869185        0.2864018620 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4050538802        1.4099706048       -2.7649333484
guidesymcheck> new minimum improves the energy from     -119.4942836     to     -119.7653180    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5303 E=    -119.237791614971     steps=  108 RMS= 0.74562E-02 Markov E=    -119.765318019574     t=      329.9
guidesymopt> initial guidesym value for identity orientation=    -19.96939254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90105552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28341456     iterations=     6 aa     0.321351E-01    0.224383       -0.757781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39120373     iterations=    14 aa     0.179507        0.805735        -1.92305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62440046     iterations=    15 aa     0.842302       -0.442001        0.229074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62440046     iterations=    13 aa      1.04552         2.42778        -1.33041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58357152     iterations=    21 aa      2.24201        0.330874         1.31583    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90105552     iterations=    17 aa     -2.04290         1.85329        -1.40859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16387029     iterations=    15 aa     -1.48216       -0.776959        0.386931E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06956992     iterations=    11 aa    -0.260211         3.07738       -0.680697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39120373     iterations=    12 aa    -0.271136        0.661910       -0.768552    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90105552     iterations=     7 aa    -0.356079         1.09324         2.00462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39120373     iterations=    20 aa    -0.682645        0.231004        0.871339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33542905     iterations=    19 aa    -0.631667       -0.382012       -0.207184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13060328     iterations=    15 aa      1.70834        0.304348       -0.125254E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62440046     iterations=    39 aa     -1.44608        -2.46606         1.46394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13060328     iterations=     9 aa     -1.41546        0.569712E-01   -0.372892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32271597     iterations=     6 aa     -2.15699        -1.45947        -1.29774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06305968     iterations=    13 aa      1.06181         1.85757       -0.288388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15181466     iterations=    18 aa     -1.88968        0.967280         1.03054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73438897     iterations=     9 aa     -2.31183       -0.870823E-03    0.888815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12148596     iterations=     9 aa     -2.04829        0.221561       -0.264649    
guidesymopt> BEST orientation guidesym value     -20.90105552     for aa     -2.042902875         1.853288131        -1.408593186     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7653180     RMS=    0.7456238128E-02
guidesymcheck> mean and sd:         0.4451282340        0.3723217741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482842148        0.4167842142 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.7715359340        2.9682567211       -2.7649333484
      54        1.8800059334        2.6816927593       -3.3739631716
guidesymcheck> suggest replacing atom       54 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5304 E=     -119.7474486659 steps=   46 RMS= 0.56221E-02                               t=      329.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5305 E=     -120.0382114839 steps=   95 RMS= 0.77103E-02                               t=      330.0
guidesymcheck> new minimum improves the energy from     -119.7653180     to     -120.0382115    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5306 E=    -120.099186491278     steps=   63 RMS= 0.77472E-02 Markov E=    -120.038211483915     t=      330.0
guidesymopt> initial guidesym value for identity orientation=    -20.02320641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09823743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09823743     iterations=    10 aa      1.20134        0.271472         1.57081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92844047     iterations=    18 aa     -1.00900        0.212922        -2.05957    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31735299     iterations=     6 aa    -0.960276        -2.00468        0.389314    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42144188     iterations=     9 aa      2.30769        0.492339        0.537115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07622387     iterations=    11 aa    -0.269927E-01    -1.70232       -0.692365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12820884     iterations=     7 aa     -1.04787        -1.74556       -0.934604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92844047     iterations=    15 aa      1.03892       -0.785198         2.90512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15160778     iterations=     8 aa     0.294804        -1.93404        0.471101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92844047     iterations=    17 aa    -0.659958       -0.534288       -0.413505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92844047     iterations=    11 aa      2.25543        0.740036       -0.586102    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31735299     iterations=    17 aa     -1.54483        0.816623         3.25111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14061325     iterations=    11 aa     0.861760         1.60941       -0.505213    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31735299     iterations=    12 aa     0.856838        0.433595       -0.565852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05584493     iterations=     9 aa    -0.306704        0.157837        -2.81560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09823743     iterations=    10 aa      1.18164        0.819401E-01     1.30435    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31735299     iterations=    11 aa     -2.10776       -0.751142       -0.480159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37331926     iterations=     9 aa     0.719536         2.93262       -0.671510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09823743     iterations=    19 aa      1.19250        0.162753         1.42045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09823743     iterations=    17 aa    -0.408854        -1.31334        -2.12248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09823743     iterations=    14 aa     0.328445         2.29550        -1.22046    
guidesymopt> BEST orientation guidesym value     -21.31735299     for aa     -2.107759184       -0.7511421536       -0.4801591050     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0991865     RMS=    0.7747183654E-02
guidesymcheck> mean and sd:         0.3866263191        0.3043464381 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3879335373        0.3273721788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3722482900        2.2773148508       -3.4100955601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5307 E=    -118.697778224522     steps=   78 RMS= 0.67341E-02 Markov E=    -120.099186491278     t=      330.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5308 E=    -119.767802508250     steps=  119 RMS= 0.76422E-02 Markov E=    -120.099186491278     t=      330.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5309 E=    -120.023352141709     steps=   62 RMS= 0.61837E-02 Markov E=    -120.099186491278     t=      330.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5310 E=    -120.064343734434     steps=   77 RMS= 0.77928E-02 Markov E=    -120.099186491278     t=      330.2
guidesymopt> initial guidesym value for identity orientation=    -20.10413670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94584151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94584151     iterations=    21 aa     -2.49393         1.48819         1.37731    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33998422     iterations=    20 aa      1.00343        0.122756        -1.22142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03472628     iterations=    12 aa     0.375961        -2.95670       -0.469948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10948902     iterations=    17 aa      2.59320         1.55574        -1.55638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94584151     iterations=    11 aa      1.42661        -2.95365        -1.37139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34493812     iterations=     6 aa     0.159424       -0.490460        -1.76732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10948902     iterations=    12 aa     -1.93389        0.997794        0.317755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94584151     iterations=    29 aa     -2.03297         1.85199         1.30006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10948902     iterations=    13 aa      1.61507         2.14409        -1.42836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23299827     iterations=    13 aa      1.70863       -0.141897       -0.594439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34493812     iterations=     9 aa     0.396192        0.401329         2.24824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10948902     iterations=    17 aa     -1.51927         1.53417       -0.434444E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34493812     iterations=    17 aa     -2.38615         1.25156       -0.782176E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94584151     iterations=    14 aa      2.22282        0.736064       -0.655138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94584151     iterations=    21 aa    -0.349872       -0.824144        0.412621    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33998422     iterations=     9 aa     -1.11231        0.978085         2.89968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10948902     iterations=     8 aa     0.370528       -0.943370       -0.813268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94584151     iterations=     9 aa    -0.118599       -0.915863        0.919737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46887824     iterations=    11 aa      2.17682         1.05400        0.766228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10948902     iterations=     7 aa      1.07934        0.828147         2.50808    
guidesymopt> BEST orientation guidesym value     -21.33998422     for aa     -1.112310680        0.9780854829         2.899676260     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0643437     RMS=    0.7792757759E-02
guidesymcheck> mean and sd:         0.3833126726        0.3081713814 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3794866233        0.2941731968 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5311 E=    -118.802639321006     steps=  134 RMS= 0.77566E-02 Markov E=    -120.064343734434     t=      330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5312 E=    -120.089185230538     steps=  107 RMS= 0.71511E-02 Markov E=    -120.064343734434     t=      330.4
guidesymopt> initial guidesym value for identity orientation=    -20.44029245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92650216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92650216     iterations=    13 aa      2.43199       -0.924376        -1.05513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54342248     iterations=    15 aa     -1.37887       -0.438488E-04   -0.252998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54342248     iterations=     8 aa    -0.505829        -1.56706         1.79508    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92650216     iterations=    15 aa    -0.918825       -0.204501E-01    -1.42989    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92650216     iterations=    17 aa    -0.981376         2.42163         1.06934    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92367012     iterations=    12 aa     0.278510        -1.05082       -0.676688    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14387623     iterations=    21 aa    -0.539621        -2.21918        0.640841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86560689     iterations=     8 aa    -0.676395        -2.15488        -1.08271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92650216     iterations=    11 aa      2.41831        0.137092       -0.717368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92367012     iterations=    20 aa     -1.54115       -0.808013        -2.92328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56064036     iterations=    33 aa     -2.55416        -1.51253        0.298841E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92650216     iterations=    14 aa    -0.661255       -0.515659       -0.232519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92650216     iterations=    11 aa      2.00393        -2.07401        -1.28168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49539364     iterations=    14 aa    -0.164119        -1.43363        0.184836E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87397113     iterations=     9 aa     0.993317        0.417623         2.17974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18241526     iterations=    10 aa    -0.385294         1.90344         1.57218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56064036     iterations=     9 aa     0.168029       -0.131822        -2.16214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92650216     iterations=     9 aa     0.398417       -0.971988         2.17966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87397113     iterations=    15 aa     0.929917       -0.558131E-01     1.34577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92650216     iterations=     9 aa     -2.15386         1.95276         1.29074    
guidesymopt> BEST orientation guidesym value     -21.14387623     for aa    -0.5396214648        -2.219180216        0.6408410510     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0891852     RMS=    0.7151099939E-02
guidesymcheck> mean and sd:         0.4127761192        0.3179812898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6389527200        1.6389527200       -3.6054361620
guidesymcheck> mean and sd:         0.4365971971        0.3826820305 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1611969488        3.8001496688       -3.6054361620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5313 E=    -120.089062470316     steps=   60 RMS= 0.79242E-02 Markov E=    -120.089185230538     t=      330.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5314 E=    -120.285175425865     steps=  136 RMS= 0.72182E-02 Markov E=    -120.089062470316     t=      330.6
guidesymopt> initial guidesym value for identity orientation=    -20.05987591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02070600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25707384     iterations=     8 aa     -1.41853        -1.25913       -0.891552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29881266     iterations=     9 aa     -1.58122        0.844899        -1.05237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18990567     iterations=    10 aa    -0.218616         1.49684       -0.585707E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90574946     iterations=     8 aa    -0.874291        0.943520        -2.67185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19922952     iterations=    12 aa     0.287572        0.423849        -1.64880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28081880     iterations=     9 aa      1.66163        0.367012         2.12756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24157692     iterations=     9 aa     -1.11574       -0.478422        -1.53511    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02070600     iterations=     8 aa     0.592389        -2.39625         1.00054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33493254     iterations=     9 aa     -2.44863         2.10944       -0.233537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71782171     iterations=    20 aa     0.716212E-01   -0.997270        -1.36982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19922952     iterations=     8 aa     0.182109        0.450313        -1.23425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71782171     iterations=    12 aa     0.509564       -0.770191       -0.424581    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59387022     iterations=     8 aa    -0.169211E-01     1.03760        -2.21790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59387022     iterations=     9 aa     0.101524         1.08379        -2.41402    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02070600     iterations=    10 aa     -1.47122        -1.69136        0.400684E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90022038     iterations=    13 aa     0.183528         1.03672        -1.77178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25707384     iterations=     7 aa      1.17506        0.849535        -1.22941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71782171     iterations=    12 aa     0.929289       -0.224642        0.964593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33493254     iterations=     8 aa    -0.220344        0.861506E-01     2.60733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59387022     iterations=     5 aa     0.157608         1.10245        -2.49996    
guidesymopt> BEST orientation guidesym value     -21.02070600     for aa     0.8020324896        0.4394965864       -0.5892989843     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2851754     RMS=    0.7218194468E-02
guidesymcheck> mean and sd:         0.4303066702        0.3563189397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9948542303        1.9948542303       -3.3955557591
guidesymcheck> mean and sd:         0.4276152331        0.3494942563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0644578561        4.0593120865       -3.3955557591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5315 E=    -119.900491358735     steps=   64 RMS= 0.79652E-02 Markov E=    -120.285175425865     t=      330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5316 E=    -119.290795527347     steps=   78 RMS= 0.77049E-02 Markov E=    -120.285175425865     t=      330.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5317 E=    -120.009293496237     steps=  132 RMS= 0.64052E-02 Markov E=    -120.285175425865     t=      330.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5318 E=    -119.956048049257     steps=   97 RMS= 0.73056E-02 Markov E=    -120.285175425865     t=      330.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5319 E=    -120.087897333099     steps=   70 RMS= 0.61215E-02 Markov E=    -120.285175425865     t=      330.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5320 E=    -119.880873102037     steps=   75 RMS= 0.72662E-02 Markov E=    -120.285175425865     t=      330.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5321 E=    -120.192251741914     steps=   78 RMS= 0.65222E-02 Markov E=    -120.285175425865     t=      330.9
guidesymopt> initial guidesym value for identity orientation=    -19.95633057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57003915    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89653436     iterations=    12 aa      1.13433         1.53181       -0.893620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53221641     iterations=    20 aa    -0.531512        0.717513       -0.420826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92761424     iterations=    12 aa      1.78551       -0.383411        0.213613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53221641     iterations=    24 aa    -0.490796E-01    0.983846        -1.50872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83956484     iterations=    12 aa      1.16338        0.934042         1.31986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44169648     iterations=    20 aa     0.239783        0.986044         1.18380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53221641     iterations=    25 aa     0.574040         1.05931        -2.48370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53221641     iterations=    25 aa      1.83011        -1.32139        0.881497E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99824735     iterations=    12 aa     0.881394        -2.61866       -0.487358E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76872861     iterations=     9 aa    -0.787069E-01    -1.68570       -0.183095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74274674     iterations=    10 aa    -0.106182        -1.69455         1.11957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89706430     iterations=    12 aa      1.19994        0.733729        0.765971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28453947     iterations=    14 aa     -2.43251        0.123115E-01    0.683529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32840540     iterations=    11 aa      1.13788       -0.551041        0.595984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53221641     iterations=    16 aa    -0.135203E-01    0.994761        -1.57494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54095458     iterations=    16 aa     -2.54783         1.69901         1.38391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22994282     iterations=    24 aa    -0.378092        -2.13798        -1.21282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04948876     iterations=    11 aa      1.49951        -1.88092       -0.508108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53221641     iterations=    32 aa    -0.141832        0.950739        -1.32855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53221641     iterations=    11 aa     0.116034         1.02691        -1.80402    
guidesymopt> BEST orientation guidesym value     -20.57003915     for aa     -2.468439854        0.8986909291E-01   -0.8717568968     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1922517     RMS=    0.6522166322E-02
guidesymcheck> mean and sd:         0.4798373059        0.4470195865 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.7619010033        2.7619010033       -3.8633029446
guidesymcheck> mean and sd:         0.5042197459        0.5111940297 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        3.0665038146        5.8284048179       -3.8633029446
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5322 E=    -119.479324721137     steps=   63 RMS= 0.75666E-02 Markov E=    -120.192251741914     t=      331.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5323 E=    -120.167456597395     steps=   79 RMS= 0.71317E-02 Markov E=    -120.192251741914     t=      331.0
guidesymopt> initial guidesym value for identity orientation=    -20.04937671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92099440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06282271     iterations=    23 aa      1.55502       -0.167072       -0.518474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30812544     iterations=     8 aa    -0.773820        0.420220E-01     1.42494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45533901     iterations=    14 aa     -2.06268        0.114764         1.04655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02837046     iterations=     9 aa      1.46994        -1.37151        -1.23265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92576162     iterations=    16 aa     -1.63327         1.13024         1.75080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10898018     iterations=    13 aa     0.632142E-01   -0.187214        -1.40984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10250686     iterations=     9 aa    -0.199700       -0.405097        -2.11944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92723721     iterations=    11 aa      1.87968       -0.518218E-01    0.495554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82438929     iterations=    15 aa     -1.43934         1.63760         2.13388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00895732     iterations=     9 aa    -0.707429E-01    0.679239        0.730554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45533901     iterations=    24 aa     0.905713       -0.833948        0.195676    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92099440     iterations=    16 aa     -2.43690        0.270999       -0.947542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09424632     iterations=    14 aa    -0.443466        -1.18203        0.485929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66155046     iterations=     9 aa    -0.649422         2.42777         1.04317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45533901     iterations=    13 aa     0.748702       -0.975261       -0.103676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45533901     iterations=    10 aa     -1.34135         1.36483        0.842789E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45533901     iterations=     8 aa     -1.88934        -1.80631         1.84199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06747661     iterations=    11 aa     0.911981       -0.440988         2.79199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87045661     iterations=     9 aa     -1.29014        -1.19138       -0.980775    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92099440     iterations=    21 aa    -0.951893        0.928154         2.78043    
guidesymopt> BEST orientation guidesym value     -20.92099440     for aa    -0.9518927518        0.9281535801         2.780433577     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1674566     RMS=    0.7131729542E-02
guidesymcheck> mean and sd:         0.4267650183        0.3401526397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6945625652        1.6945625652       -3.7925415811
guidesymcheck> mean and sd:         0.4047071208        0.2962494643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5324 E=    -120.170100850589     steps=   66 RMS= 0.61800E-02 Markov E=    -120.167456597395     t=      331.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5325 E=    -119.007987193708     steps=  128 RMS= 0.71164E-02 Markov E=    -120.170100850589     t=      331.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5326 E=    -118.931394518981     steps=   90 RMS= 0.77827E-02 Markov E=    -120.170100850589     t=      331.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5327 E=    -120.168510653741     steps=   72 RMS= 0.74594E-02 Markov E=    -120.170100850589     t=      331.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5328 E=    -120.255330351530     steps=   86 RMS= 0.75587E-02 Markov E=    -120.168510653741     t=      331.3
guidesymopt> initial guidesym value for identity orientation=    -20.01104979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11333303    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27285215     iterations=    20 aa    -0.483591       -0.939464        -2.72672    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65930259     iterations=    13 aa     0.172192         2.39875        0.780329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06981366     iterations=    12 aa    -0.342007E-01    0.219889       -0.786949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83028265     iterations=     8 aa     -1.21267       -0.873966         1.70070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06981366     iterations=     8 aa      3.02045        0.163849        0.289661    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69181758     iterations=    15 aa     -1.96135        -1.17019       -0.316361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14175241     iterations=     9 aa     -1.26301        0.769676        -1.19940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04689667     iterations=     7 aa     0.964586        0.394946        0.306793E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69181758     iterations=    10 aa     -1.04630        -2.02412        0.270868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32109418     iterations=    13 aa      2.02479        -1.16916       -0.116103    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69181758     iterations=    18 aa     0.414448        -2.41309        0.902346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65930259     iterations=     8 aa     0.327770         2.35998        0.718818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27342742     iterations=     9 aa     -2.58841       -0.667153       -0.805384E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65930259     iterations=     7 aa     -1.13234         2.39799         1.18286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27417450     iterations=    14 aa     0.803446         1.86304        0.454316E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83028265     iterations=    12 aa    -0.932028        -1.44513         2.26752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04689667     iterations=    11 aa     0.914329       -0.925943        -2.09462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32109418     iterations=    10 aa     0.278649         1.09574        -2.61745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32109418     iterations=    14 aa    -0.340000        0.820246        -1.45030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27417450     iterations=    17 aa     0.447184         1.99035        0.279604    
guidesymopt> BEST orientation guidesym value     -20.69181758     for aa     0.4144481089        -2.413088865        0.9023463068     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2553304     RMS=    0.7558676277E-02
guidesymcheck> mean and sd:         0.4562262820        0.3912560555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.6051129126        2.6051129126       -3.0815041298
guidesymcheck> mean and sd:         0.4624735779        0.3469882659 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.5826999092        4.1878128218       -3.0815041298
      41        1.6878979043        2.1165501735       -3.7997438959
guidesymcheck> suggest replacing atom       41 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5329 E=     -120.2555786550 steps=   48 RMS= 0.75448E-02                               t=      331.4
guidesymcheck> suggest replacing atom       42 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5330 E=     -119.6674744919 steps=   58 RMS= 0.79922E-02                               t=      331.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5331 E=    -119.917530732245     steps=  109 RMS= 0.74910E-02 Markov E=    -120.255330351530     t=      331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5332 E=    -119.781372561025     steps=  120 RMS= 0.68567E-02 Markov E=    -120.255330351530     t=      331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5333 E=    -119.230079606555     steps=   99 RMS= 0.77003E-02 Markov E=    -120.255330351530     t=      331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5334 E=    -120.076801952965     steps=   99 RMS= 0.79600E-02 Markov E=    -120.255330351530     t=      331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5335 E=    -119.954669437631     steps=   95 RMS= 0.75190E-02 Markov E=    -120.255330351530     t=      331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5336 E=    -119.650431286477     steps=  122 RMS= 0.52291E-02 Markov E=    -120.255330351530     t=      331.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5337 E=    -119.754222599008     steps=   84 RMS= 0.70808E-02 Markov E=    -120.255330351530     t=      331.9
guidesymopt> initial guidesym value for identity orientation=    -19.82417786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37338942    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55902377     iterations=    12 aa     0.855715        0.330804       -0.642400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39090411     iterations=    18 aa      1.01842       -0.504241        0.278740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39090411     iterations=    13 aa      1.22691        0.487692         1.74218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37338942     iterations=     8 aa      1.85806         1.81591         1.11436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39090411     iterations=    12 aa     -2.06069        0.209030        0.648471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39090411     iterations=    11 aa     -2.09707        0.995417E-02    0.765067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22210928     iterations=    15 aa    -0.357275         2.21416       -0.707574    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97456749     iterations=    11 aa    -0.234695        -1.74807         2.28196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47221030     iterations=    18 aa     0.175651        0.995470        -1.79360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72434117     iterations=     8 aa     -2.14904        0.849048        -1.85562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02411978     iterations=    12 aa     -1.52431        0.295921       -0.660485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12878885     iterations=    12 aa     0.834942        -2.95824        0.487456    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55611714     iterations=    13 aa      1.12658       -0.721985        -2.19141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39090411     iterations=    15 aa     0.955961       -0.607437        0.894151E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23034917     iterations=    13 aa     -2.33720        0.103714        0.690714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12878885     iterations=    13 aa     0.549081        -2.99602        0.476665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06647492     iterations=    11 aa      2.29436        0.684279        0.247226    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42158050     iterations=     9 aa      1.37247         1.82797        0.259315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39090411     iterations=    13 aa     0.545800        -1.03595       -0.833908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23034917     iterations=    14 aa     0.668325       -0.602240       -0.578162E-01
guidesymopt> BEST orientation guidesym value     -20.55902377     for aa     0.8557147575        0.3308036011       -0.6423996542     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7542226     RMS=    0.7080771646E-02
guidesymcheck> mean and sd:         0.4919661391        0.4151163657 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.1409290933        2.1409290933       -2.7864998370
guidesymcheck> mean and sd:         0.4791377999        0.3543939978 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5338 E=    -119.501613018347     steps=  126 RMS= 0.72658E-02 Markov E=    -119.754222599008     t=      332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5339 E=    -119.859727046922     steps=   98 RMS= 0.68190E-02 Markov E=    -119.754222599008     t=      332.1
guidesymopt> initial guidesym value for identity orientation=    -19.57153625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17430342    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74341732     iterations=    15 aa    -0.885026        0.144059         1.00952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01561299     iterations=     9 aa      1.04686         1.64725         1.10521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01561299     iterations=    10 aa      1.60171        0.864819        0.407719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40084828     iterations=    13 aa      1.28224         2.35526        -1.63726    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70720470     iterations=     9 aa    -0.271463         1.18990         1.79212    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17430342     iterations=    15 aa     0.266957       -0.189058        -1.38807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40084828     iterations=    12 aa     0.376129        -1.13621        -1.34043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70092560     iterations=    16 aa    -0.819642        -2.10307        0.484541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40084828     iterations=    11 aa     0.901879         1.23451         2.48208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17430342     iterations=     6 aa     0.296906        0.534847E-01    0.188025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31405860     iterations=    15 aa     -1.12518         1.04046        -2.83993    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90142614     iterations=    15 aa     0.192090        -1.66380       -0.138395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05165986     iterations=    20 aa     0.135675        -1.07019        0.781033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70092560     iterations=     9 aa     -2.37262        0.584439        -1.02823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70720470     iterations=    24 aa    -0.516783         1.19661         2.10528    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74341732     iterations=    16 aa     -2.40546        -1.84568        -1.35115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17430342     iterations=    10 aa      1.15398        -2.97687        0.464825    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74341732     iterations=    15 aa      1.91016        -1.26057        0.122313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15199486     iterations=     9 aa      2.37831        0.550751        0.590187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70720470     iterations=    11 aa    -0.315817        -2.17027        0.743664    
guidesymopt> BEST orientation guidesym value     -20.74341732     for aa      1.910162633        -1.260572314        0.1223126358     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8597270     RMS=    0.6819006846E-02
guidesymcheck> mean and sd:         0.5069466905        0.5070880366 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        2.2310010204        2.2310010204       -3.6119377017
      32        2.4922511175        2.4922511175       -3.6737096838
guidesymcheck> suggest replacing atom       32 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5340 E=     -119.0614468088 steps=   42 RMS= 0.65038E-02                               t=      332.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5341 E=     -119.7845600160 steps=  104 RMS= 0.76469E-02                               t=      332.2
guidesymcheck> mean and sd:         0.5037668425        0.4758223152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3830030827        2.4306633954       -3.4501242919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5342 E=    -119.479806933950     steps=   80 RMS= 0.54381E-02 Markov E=    -119.859727046922     t=      332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5343 E=    -120.462820537236     steps=  194 RMS= 0.74399E-02 Markov E=    -119.859727046922     t=      332.3
guidesymopt> initial guidesym value for identity orientation=    -20.02632891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19788759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56487979     iterations=    16 aa      2.17807         1.49924         1.25408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85712096     iterations=     9 aa      1.12690         1.15670        -1.08223    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04742096     iterations=    11 aa      1.16561        0.262216        0.561430    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56487979     iterations=    16 aa    -0.551621        0.730908       -0.377722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79575561     iterations=    10 aa     -1.35297        -1.11669        0.627288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07740825     iterations=     9 aa     0.105387E-01   -0.211061       -0.749857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19788759     iterations=     8 aa     -1.74733        -2.43428        0.223212E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07114014     iterations=    11 aa     0.577610         1.87239        -1.30381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94626672     iterations=    13 aa    -0.810487       -0.693706        -1.74623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02106592     iterations=    11 aa    -0.160777        -1.28746       -0.403257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79917512     iterations=    15 aa     0.822248         2.61178        0.827280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07114014     iterations=    12 aa     0.373728         1.87747        -1.16902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35477069     iterations=    12 aa      1.24985        0.172365         1.36190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40984901     iterations=    12 aa     -2.18341         1.23244        -1.44009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07740825     iterations=     9 aa      3.21565       -0.331570       -0.289033    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56487979     iterations=    34 aa     -1.47908        -2.27516        -1.31338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35477069     iterations=     8 aa      1.17551       -0.191567        0.842843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79917512     iterations=    14 aa      2.48204        0.236028       -0.463443E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99600671     iterations=    10 aa      1.85178        0.722819E-01   -0.149065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35477069     iterations=    10 aa     -1.75080        0.957259        0.177913    
guidesymopt> BEST orientation guidesym value     -20.56487979     for aa    -0.5516209774        0.7309082009       -0.3777223528     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4628205     RMS=    0.7439936158E-02
guidesymcheck> mean and sd:         0.5210211649        0.4530723560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.4067335317        2.4067335317       -3.5203228490
guidesymcheck> mean and sd:         0.5013120797        0.4423954218 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.8659912583        1.9500672445       -3.7253547469
      42        2.1752417330        3.6066350898       -3.5776001455
guidesymcheck> suggest replacing atom       42 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5344 E=     -120.7727815801 steps=   84 RMS= 0.48051E-02                               t=      332.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5345 E=     -119.7168775609 steps=   52 RMS= 0.76964E-02                               t=      332.4
guidesymcheck> new minimum improves the energy from     -120.4628205     to     -120.7727816    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5346 E=    -120.531992186713     steps=  172 RMS= 0.52075E-02 Markov E=    -120.772781580093     t=      332.5
guidesymopt> initial guidesym value for identity orientation=    -19.99104407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02783812    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51059339     iterations=    15 aa    -0.310745         1.19659         1.77478    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52266742     iterations=    16 aa    -0.781090       -0.413865       -0.322050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02783812     iterations=    16 aa      2.33450         2.13280       -0.577439E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51059339     iterations=    16 aa     -1.03417         3.06571        -1.65507    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52266742     iterations=     9 aa      1.38603         1.80566        0.271859    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02783812     iterations=     9 aa     -3.10124       -0.451583E-01    0.207384E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51059339     iterations=    14 aa     0.534892        -2.24845         1.11747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51059339     iterations=    12 aa     -2.26484        0.113702        -1.02118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21703543     iterations=     9 aa     -1.61189         1.19472         1.11720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01830092     iterations=    13 aa      1.41594        0.247099        0.252258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99708286     iterations=    10 aa     -2.10752       -0.982471         1.85448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34326356     iterations=    19 aa     0.270686         2.35120       -0.891225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57242876     iterations=    16 aa    -0.262099        0.964347        -1.00473    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57242876     iterations=     9 aa      2.13805       -0.655926        0.514592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99708286     iterations=    11 aa    -0.792257         1.60420       -0.159807    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57242876     iterations=    13 aa     0.484446         1.11485        -2.21124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76426331     iterations=    10 aa     -1.28221        0.584309        0.662867E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98507593     iterations=     8 aa     -2.50443       -0.585607        -1.04607    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57242876     iterations=     7 aa     -1.04011        0.189289E-01     1.35992    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52266742     iterations=    10 aa      1.56126         1.64346        0.160989    
guidesymopt> BEST orientation guidesym value     -20.57242876     for aa     0.4844456373         1.114851743        -2.211238776     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7727816     RMS=    0.5207509208E-02
guidesymcheck> mean and sd:         0.4556410479        0.3278595116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4419309052        0.3212129030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4712478668        1.7031439046       -3.7556578578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5347 E=    -120.575672171498     steps=   57 RMS= 0.78252E-02 Markov E=    -120.772781580093     t=      332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5348 E=    -119.093264020826     steps=   93 RMS= 0.79778E-02 Markov E=    -120.772781580093     t=      332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5349 E=    -120.193624394841     steps=   67 RMS= 0.78561E-02 Markov E=    -120.772781580093     t=      332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5350 E=    -119.875826680925     steps=   88 RMS= 0.42135E-02 Markov E=    -120.772781580093     t=      332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5351 E=    -120.158906669124     steps=   81 RMS= 0.47414E-02 Markov E=    -120.772781580093     t=      332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5352 E=    -120.366483540322     steps=   92 RMS= 0.65093E-02 Markov E=    -120.772781580093     t=      332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5353 E=    -120.254853391796     steps=  111 RMS= 0.63655E-02 Markov E=    -120.772781580093     t=      332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5354 E=    -119.735651175152     steps=   86 RMS= 0.75556E-02 Markov E=    -120.772781580093     t=      333.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5355 E=    -120.123612435643     steps=   89 RMS= 0.57713E-02 Markov E=    -120.772781580093     t=      333.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5356 E=    -118.826890542597     steps=   93 RMS= 0.78467E-02 Markov E=    -120.772781580093     t=      333.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5357 E=    -119.817119139458     steps=   96 RMS= 0.59496E-02 Markov E=    -120.772781580093     t=      333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5358 E=    -120.772434572409     steps=   63 RMS= 0.58089E-02 Markov E=    -120.772781580093     t=      333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5359 E=    -120.216797299189     steps=   76 RMS= 0.75480E-02 Markov E=    -120.772434572409     t=      333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5360 E=    -120.109806425017     steps=   80 RMS= 0.78415E-02 Markov E=    -120.772434572409     t=      333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5361 E=    -120.772860193147     steps=   54 RMS= 0.57872E-02 Markov E=    -120.772434572409     t=      333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5362 E=    -119.276988986131     steps=  116 RMS= 0.55056E-02 Markov E=    -120.772860193147     t=      333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5363 E=    -120.562638255413     steps=   55 RMS= 0.71559E-02 Markov E=    -120.772860193147     t=      333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5364 E=    -120.422574001512     steps=  135 RMS= 0.77206E-02 Markov E=    -120.772860193147     t=      333.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5365 E=    -120.456259498795     steps=   63 RMS= 0.40990E-02 Markov E=    -120.772860193147     t=      333.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5366 E=    -119.925757767567     steps=  101 RMS= 0.73655E-02 Markov E=    -120.772860193147     t=      333.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5367 E=    -120.231129482986     steps=  106 RMS= 0.72958E-02 Markov E=    -120.772860193147     t=      333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5368 E=    -120.077189455590     steps=   91 RMS= 0.74361E-02 Markov E=    -120.772860193147     t=      333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5369 E=    -119.134014275036     steps=   98 RMS= 0.79293E-02 Markov E=    -120.772860193147     t=      333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5370 E=    -120.050315390689     steps=   98 RMS= 0.67262E-02 Markov E=    -120.772860193147     t=      333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5371 E=    -120.044962083341     steps=   60 RMS= 0.72198E-02 Markov E=    -120.772860193147     t=      333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5372 E=    -120.577951728747     steps=   76 RMS= 0.64394E-02 Markov E=    -120.772860193147     t=      333.9
guidesymopt> initial guidesym value for identity orientation=    -19.71858857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35974605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35767499     iterations=    13 aa      2.35586        0.110227        0.950143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65378038     iterations=     8 aa     -2.07164         1.17364         1.06598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91029929     iterations=     9 aa      1.38637        -2.73422        0.470962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70351729     iterations=    16 aa    -0.864342        -1.28510       -0.793052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69522466     iterations=     8 aa    -0.247833        0.150914       -0.488516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91029929     iterations=    12 aa     0.243265        0.188322        0.116025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84048859     iterations=     6 aa    -0.807835       -0.226381        -1.51938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00289020     iterations=    11 aa    -0.427257         1.29232         2.28032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03709670     iterations=    10 aa      1.18185        0.597929         2.00454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.55632755     iterations=     8 aa     -1.89885       -0.231389         2.37903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06175577     iterations=    18 aa    -0.442307         1.14772         1.98412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86536347     iterations=    16 aa     0.740149        -1.56612        -1.82410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70351729     iterations=     8 aa      1.16698         1.28777       -0.962651    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.35974605     iterations=     7 aa      1.83172        -2.12282        -1.33158    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.35974605     iterations=    20 aa     0.932684        -1.04251         2.93702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74673667     iterations=     8 aa      1.79255       -0.242319E-01   -0.117733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82064607     iterations=    19 aa     0.690024        -2.44574       -0.842726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03709670     iterations=     9 aa     -2.05968        -1.29867         1.37557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58786710     iterations=     8 aa    -0.837586         1.91392        0.781913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84048859     iterations=     8 aa     -1.00515        0.378709        -2.68256    
guidesymopt> BEST orientation guidesym value     -20.35974605     for aa      1.831716798        -2.122818704        -1.331578122     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5779517     RMS=    0.6439430385E-02
guidesymcheck> mean and sd:         0.4722855052        0.3379648967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5703162937        1.5703162937       -3.6787496595
guidesymcheck> mean and sd:         0.4605268911        0.3234761503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.4604030366        1.7823716206       -3.5338620291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5373 E=    -120.567915281303     steps=   74 RMS= 0.56001E-02 Markov E=    -120.577951728747     t=      334.0
guidesymopt> initial guidesym value for identity orientation=    -19.79166231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93948901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75886850     iterations=     8 aa     0.806675         2.17023        -2.02268    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.06772735     iterations=     6 aa     0.418125         2.03579        -1.42028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.54365305     iterations=    14 aa    -0.396260E-01    -1.80919        0.698377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91957539     iterations=    12 aa      2.90284        0.226894       -0.220215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74317344     iterations=     8 aa     -2.17719        0.470559       -0.253253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91957539     iterations=    24 aa     -3.31796       -0.589122        0.216971    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38538845     iterations=    11 aa     -1.17907        -2.25015        -1.22981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78564261     iterations=     8 aa      1.21717         1.03068        -1.60417    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87758197     iterations=    10 aa      1.37196         1.29607        0.360665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75886850     iterations=    24 aa    -0.799481        -1.89870        -2.35503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33459918     iterations=    13 aa      1.96126        -1.98744         1.39675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33459918     iterations=    14 aa     -2.32356       -0.190521       -0.768081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38538845     iterations=    21 aa    -0.160978        0.990517        -1.05442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78569025     iterations=    14 aa    -0.226522E-01     2.49408        -1.50422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50463201     iterations=     9 aa     -1.05025        -1.20004         1.97777    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.38538845     iterations=     7 aa     -1.78856        -2.02668        -1.38604    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.38538845     iterations=     9 aa     -1.04199        -1.07729         2.89739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80749925     iterations=    12 aa      1.45635        -1.18628        -1.24908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09842017     iterations=    17 aa     -1.79786         1.43791        0.581882E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80749925     iterations=    12 aa     0.332181         2.05501         1.71895    
guidesymopt> BEST orientation guidesym value     -20.38538845     for aa     -1.041986323        -1.077294182         2.897391220     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5679153     RMS=    0.5600139346E-02
guidesymcheck> mean and sd:         0.4678801189        0.3881392518 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.1071731780        2.1071731780       -3.3952116217
guidesymcheck> mean and sd:         0.4705699288        0.4168889204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.2208660580        3.6692171989       -3.8095724549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5374 E=    -119.346091303529     steps=  159 RMS= 0.79664E-02 Markov E=    -120.567915281303     t=      334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5375 E=    -120.568398594089     steps=   67 RMS= 0.79440E-02 Markov E=    -120.567915281303     t=      334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5376 E=    -120.543876078278     steps=   86 RMS= 0.64780E-02 Markov E=    -120.568398594089     t=      334.2
guidesymopt> initial guidesym value for identity orientation=    -19.97464324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58831064    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58831064     iterations=    12 aa     0.368612         1.08589        -1.96575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85951926     iterations=     8 aa     0.450017       -0.630652         2.31275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56804881     iterations=    12 aa     -2.37448        0.642974        -1.00901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53845308     iterations=    15 aa      1.18626        0.380510         2.03569    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58831064     iterations=    20 aa      2.38301        0.366620         1.02383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89814641     iterations=     6 aa      1.90813         1.08806         1.71812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06832789     iterations=    23 aa    -0.856978        -1.34707         1.39502    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58831064     iterations=     8 aa    -0.552038        0.776637       -0.248095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94295591     iterations=     7 aa      1.43171        -1.83381        -1.76705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56804881     iterations=    14 aa     0.607415        0.679208        0.205000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89545731     iterations=    21 aa     0.558894        -2.11908        -2.54205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03184309     iterations=     7 aa     0.689865E-01    0.698951E-01   -0.438699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89545731     iterations=    13 aa     -1.27721         1.78356        -1.82632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91021659     iterations=     6 aa     -1.53641       -0.833662        0.739394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97231658     iterations=    10 aa     0.574100        -2.41514       -0.965947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94295591     iterations=    10 aa     -1.36984        0.489423        -1.38433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96485634     iterations=     9 aa      1.71024       -0.928050         1.36456    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58831064     iterations=    10 aa     0.752215         1.05475        -2.46889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56804881     iterations=     9 aa      1.71082        -2.18068         1.35216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96485634     iterations=     9 aa    -0.266123E-01    -1.72886       -0.191055    
guidesymopt> BEST orientation guidesym value     -20.58831064     for aa     0.3686121536         1.085894726        -1.965753540     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5438761     RMS=    0.6478045649E-02
guidesymcheck> mean and sd:         0.4515037573        0.3248330541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4407969697        1.4407969697       -3.3997219430
guidesymcheck> mean and sd:         0.4577123938        0.3526593715 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.5479992814        1.8139021721       -2.9698400716
      52        1.6452153455        2.1163636854       -3.1334233884
guidesymcheck> suggest replacing atom       52 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5377 E=     -119.9791930962 steps=   68 RMS= 0.55404E-02                               t=      334.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5378 E=     -120.0000846593 steps=   55 RMS= 0.49915E-02                               t=      334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5379 E=    -120.568563942444     steps=   97 RMS= 0.66915E-02 Markov E=    -120.543876078278     t=      334.4
guidesymopt> initial guidesym value for identity orientation=    -20.04314435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79596250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61428527     iterations=    10 aa      2.31005        0.775108E-01   -0.775632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61428527     iterations=    14 aa      1.41948         1.67806        0.135938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63492221     iterations=    10 aa     0.501177        0.802120        0.687699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61428527     iterations=    17 aa      1.38676         1.70670        0.158097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22533282     iterations=     9 aa     -3.22949        0.852596        0.736584E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12888991     iterations=     6 aa     0.213741       -0.191780        -2.21720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17679635     iterations=     8 aa     0.422738       -0.507638        -1.01636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22533282     iterations=    12 aa     -3.15627        -1.06150       -0.121941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52047484     iterations=    16 aa      1.35537         2.21286        -1.49571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63492221     iterations=    26 aa     0.633586        0.681147        0.334630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12082461     iterations=     9 aa      1.54978        -1.28194        0.539508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06565453     iterations=     8 aa     0.907751        -1.99455         1.13143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61428527     iterations=     8 aa    -0.615194       -0.722626        0.217794    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79596250     iterations=     8 aa     -1.01766       -0.756303         2.55383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23876515     iterations=     8 aa    -0.811139        0.282092        -1.40876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11182399     iterations=    12 aa     0.652125         1.47450         1.29826    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79596250     iterations=    13 aa      2.39804        0.438992        0.972321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63492221     iterations=    20 aa     0.810898        -2.45293         1.22270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61428527     iterations=    23 aa     -1.03427       -0.236718E-02    -1.36917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28422950     iterations=    19 aa     -1.93595       -0.580583         1.38464    
guidesymopt> BEST orientation guidesym value     -20.79596250     for aa     0.6862989150         1.045916685        -2.507490631     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5685639     RMS=    0.6691513437E-02
guidesymcheck> mean and sd:         0.4521275852        0.3469030401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6711219467        1.6711219467       -3.4912600199
guidesymcheck> mean and sd:         0.4757874125        0.4034828868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1538673800        2.4203803371       -3.4079436046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5380 E=    -120.195308292645     steps=   94 RMS= 0.55630E-02 Markov E=    -120.568563942444     t=      334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5381 E=    -119.989052228619     steps=  111 RMS= 0.63354E-02 Markov E=    -120.568563942444     t=      334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5382 E=    -120.482257283437     steps=  119 RMS= 0.67859E-02 Markov E=    -120.568563942444     t=      334.6
guidesymopt> initial guidesym value for identity orientation=    -19.99234672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29793773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60949068     iterations=    11 aa     0.887370         1.14736        -2.66417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13909154     iterations=     9 aa     0.322476       -0.636705        -1.44833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27737926     iterations=     9 aa     -2.16040         1.05565        0.255146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50664568     iterations=    20 aa    -0.413230       -0.941728        0.905559    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60949068     iterations=     8 aa     -1.09809       -0.703847         2.30616    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60949068     iterations=    10 aa     0.184068        -2.27656       -0.864209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99666288     iterations=     8 aa     -2.56724        0.311450         1.31594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86784647     iterations=     7 aa    -0.330280         1.66452        -2.25701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50664568     iterations=    18 aa     -1.09057        0.212240        -1.55262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16242396     iterations=    10 aa      3.06228       -0.747326       -0.415682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79505708     iterations=    10 aa     -1.01427        -1.05677        0.918405    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60949068     iterations=     8 aa      1.53763        -1.49799       -0.611705E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93385235     iterations=     7 aa     -1.00976        -2.32033       -0.719847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13909154     iterations=     7 aa     0.226066       -0.711912        -1.75589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50664568     iterations=    10 aa     0.157039         2.31148        0.931689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50664568     iterations=    13 aa     -1.09142        0.471750        -1.93288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50664568     iterations=    17 aa     0.626318        -1.20391         2.47305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50664568     iterations=    12 aa    -0.266936         2.38307         1.10282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27737926     iterations=     9 aa     -2.48870        0.845708E-01    0.628105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04522112     iterations=    10 aa      1.50947        0.270670        0.217634    
guidesymopt> BEST orientation guidesym value     -20.60949068     for aa     0.1840679704        -2.276564798       -0.8642093502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4822573     RMS=    0.6785852123E-02
guidesymcheck> mean and sd:         0.4782873355        0.3578093486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6088215980        1.6088215980       -3.6470730896
guidesymcheck> mean and sd:         0.5140950156        0.4335500304 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.9524775316        2.2102251419       -3.2319011463
      42        2.0147072573        3.1573499320       -3.5752130014
guidesymcheck> suggest replacing atom       42 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5383 E=     -119.6848907472 steps=   74 RMS= 0.57168E-02                               t=      334.7
guidesymcheck> suggest replacing atom       24 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5384 E=     -119.8857555145 steps=  110 RMS= 0.70708E-02                               t=      334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5385 E=    -119.874920856611     steps=   54 RMS= 0.79924E-02 Markov E=    -120.482257283437     t=      334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5386 E=    -120.573181382227     steps=   74 RMS= 0.56470E-02 Markov E=    -120.482257283437     t=      334.8
guidesymopt> initial guidesym value for identity orientation=    -19.92956418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49066828    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96423290     iterations=     9 aa     -1.70278        0.136099E-01    -2.07431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16540739     iterations=    12 aa     0.469265        0.760379         2.67038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13713879     iterations=    16 aa    -0.177978       -0.891762        -2.01750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94900441     iterations=     7 aa     -1.28848        0.171002       -0.126467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31679645     iterations=    23 aa     -1.50428       -0.662601        0.626184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02611619     iterations=     7 aa    -0.757714       -0.939181E-01     2.55882    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49066828     iterations=    15 aa     0.787201        -1.09498         2.67948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95446564     iterations=    18 aa    -0.600152         1.47198         1.12340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12280709     iterations=     8 aa    -0.270158       -0.751649E-01    -2.42409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14684082     iterations=    18 aa     0.465565         1.06235        -2.63255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33014923     iterations=     8 aa     0.757517        0.815818       -0.486213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45555966     iterations=    12 aa     0.246148        -1.14986         1.61725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46359575     iterations=    14 aa     -1.05449        -2.30526        -1.27820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02611619     iterations=     9 aa     0.808061        0.319957        -3.00262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14684082     iterations=    13 aa     -1.13437        -2.54163        -1.20200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45555966     iterations=     8 aa     -1.12323       -0.141976        -1.36470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07533290     iterations=    10 aa     0.206259        0.105679       -0.649236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97061020     iterations=    10 aa      1.13220        0.211013       -0.725778E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07533290     iterations=    13 aa      2.34245        -2.07838        0.357685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96236257     iterations=    14 aa     -1.42214       -0.679824        -2.30080    
guidesymopt> BEST orientation guidesym value     -20.49066828     for aa     0.7872013286        -1.094977257         2.679483571     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5731814     RMS=    0.5646981145E-02
guidesymcheck> mean and sd:         0.4939118399        0.2976843164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4978887703        0.3571304999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.3570734377        2.8300683874       -2.8768888178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5387 E=    -119.878611285713     steps=   88 RMS= 0.78434E-02 Markov E=    -120.573181382227     t=      334.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5388 E=    -119.813776597885     steps=  146 RMS= 0.59182E-02 Markov E=    -120.573181382227     t=      335.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5389 E=    -120.388828785330     steps=  176 RMS= 0.74933E-02 Markov E=    -120.573181382227     t=      335.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5390 E=    -120.397713809581     steps=   97 RMS= 0.67275E-02 Markov E=    -120.573181382227     t=      335.1
guidesymopt> initial guidesym value for identity orientation=    -20.19172520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42072984    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60897837     iterations=    15 aa     0.495074         1.14834        -2.20718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25185380     iterations=    14 aa     -3.14337       -0.658773        0.370908E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30779006     iterations=     7 aa      1.43675        -2.20801        0.805850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19864975     iterations=    10 aa    -0.508248E-01   -0.372791        -1.70013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30009368     iterations=    11 aa     -2.23796         1.92392       -0.886506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00720174     iterations=     9 aa     0.823832       -0.311985         2.38468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41033808     iterations=     9 aa     0.702774        0.241998         1.57794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34968403     iterations=    28 aa     -1.15090         1.44022        -1.40640    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62388683     iterations=    12 aa     0.146775E-01     2.29139        0.961881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60897837     iterations=     9 aa     -2.22975        -1.83293        -1.52611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42072984     iterations=    10 aa     0.732355       -0.587753        0.478732    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11578421     iterations=    16 aa     0.328722        0.534983        -1.64472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41033808     iterations=    15 aa     -2.08532         1.33883       -0.683176E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60897837     iterations=    19 aa     0.925658        -1.99055       -0.438835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21503608     iterations=    11 aa     -2.31635        0.210760         1.85280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13658667     iterations=     7 aa     -1.99910        0.592731       -0.630450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22527009     iterations=    10 aa     0.339948E-03     1.88661         1.00344    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36636947     iterations=    13 aa     0.912741         1.22842       -0.449072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60897837     iterations=    10 aa     -1.08828       -0.790704E-01     1.50124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09706103     iterations=     9 aa     -1.38775        -1.49517         1.91324    
guidesymopt> BEST orientation guidesym value     -20.62388683     for aa     0.1467747085E-01     2.291393097        0.9618814504     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3977138     RMS=    0.6727531600E-02
guidesymcheck> mean and sd:         0.4962568804        0.3643143717 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.8049983473        1.8049983473       -3.8208528417
      57        1.8337627938        1.8337627938       -3.0751465028
guidesymcheck> suggest replacing atom       57 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5391 E=     -119.5820690157 steps=   52 RMS= 0.65618E-02                               t=      335.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5392 E=     -118.4304741925 steps=   96 RMS= 0.77019E-02                               t=      335.3
guidesymcheck> mean and sd:         0.4996122793        0.3576680944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.9123183464        3.1560126788       -2.6031667517
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5393 E=    -118.778847794197     steps=  116 RMS= 0.76597E-02 Markov E=    -120.397713809581     t=      335.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5394 E=    -120.438695149778     steps=  137 RMS= 0.53178E-02 Markov E=    -120.397713809581     t=      335.4
guidesymopt> initial guidesym value for identity orientation=    -19.95130358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61654387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07183989     iterations=     7 aa     0.859750        -2.86483        0.333984    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72329515     iterations=     9 aa     0.833484         1.11418        -2.63798    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67121478     iterations=    12 aa     0.390960        -1.25450         2.20280    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72329515     iterations=    11 aa      2.22262         1.23046         1.26128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67121478     iterations=     9 aa    -0.107603        -1.14303         1.51935    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43144292     iterations=    17 aa      1.39460         1.18900       -0.390797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43066800     iterations=     8 aa     -1.36497         1.91358       -0.115991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28586504     iterations=    10 aa    -0.367448        -2.06396        0.967170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43267499     iterations=    15 aa     0.656512        -2.20536         1.05341    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72329515     iterations=    10 aa      1.84929        -1.15616        0.197716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05015581     iterations=     7 aa    -0.660062        0.958722        -1.39952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43066800     iterations=    12 aa    -0.103455       -0.888116        -1.60706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34767564     iterations=    31 aa     0.376428         2.03590         1.67303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19156617     iterations=    10 aa     0.995233        -1.68818        -2.14243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43066800     iterations=     8 aa     0.918165        0.713582         2.76523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05015581     iterations=     8 aa     0.992821        -2.06517        -1.07831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67121478     iterations=    17 aa    -0.135437        -1.13236         1.47485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34767564     iterations=     8 aa      1.38647         1.09223        0.705345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61654387     iterations=    20 aa     0.878005       -0.495637        0.735919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93434418     iterations=    10 aa      1.95072        -1.91837        0.376572E-01
guidesymopt> BEST orientation guidesym value     -20.72329515     for aa     0.8334840268         1.114178880        -2.637976329     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4386951     RMS=    0.5317812741E-02
guidesymcheck> mean and sd:         0.4686538215        0.3401932151 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547193007        0.3200804596 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5395 E=    -119.632473396721     steps=  101 RMS= 0.73349E-02 Markov E=    -120.438695149778     t=      335.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5396 E=    -119.598458517399     steps=  115 RMS= 0.76603E-02 Markov E=    -120.438695149778     t=      335.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5397 E=    -120.536163836719     steps=  123 RMS= 0.74415E-02 Markov E=    -120.438695149778     t=      335.6
guidesymopt> initial guidesym value for identity orientation=    -20.22913075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25812992    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25812992     iterations=     6 aa     0.836408         3.07683       -0.143898E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47243255     iterations=    25 aa     -2.40255        0.853819        -1.08510    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47243255     iterations=    12 aa     -2.05172         1.92840        -1.32773    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90759996     iterations=     7 aa     -1.03593        0.864990E-01     1.24619    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90759996     iterations=    16 aa     -1.71426        -2.10849        -1.42099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98983821     iterations=    10 aa      2.36221         1.14371       -0.997065    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22987862     iterations=    11 aa      1.68764        0.564667        -1.79471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63428166     iterations=    12 aa     0.843957       -0.541604        0.688436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22223192     iterations=    20 aa    -0.850798       -0.875993         1.82840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63428166     iterations=    10 aa      1.74328         1.93937        -1.36087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35189564     iterations=    19 aa     0.558762        0.587794        0.684883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47243255     iterations=    11 aa    -0.128263         1.00127         1.69609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25646030     iterations=     6 aa     -1.11669        0.943597         1.38709    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90759996     iterations=    14 aa    -0.935573        0.334143        0.772920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21408608     iterations=    15 aa     0.905334E-01     2.17459         1.83142    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14560351     iterations=     9 aa     0.382398         2.88466       -0.654742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25812992     iterations=    11 aa    -0.108066E-01    0.503771E-01     1.33315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63428166     iterations=    10 aa     -2.38086        -1.10164         1.37530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09156054     iterations=    12 aa    -0.481709        -2.83607       -0.531501    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90759996     iterations=    13 aa     -1.10592       -0.519323         2.17267    
guidesymopt> BEST orientation guidesym value     -20.90759996     for aa     -1.035927026        0.8649902172E-01     1.246194532     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5361638     RMS=    0.7441546013E-02
guidesymcheck> mean and sd:         0.4661774385        0.3623772663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4652800584        0.3647499315 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5398 E=    -119.973477717647     steps=  187 RMS= 0.65511E-02 Markov E=    -120.536163836719     t=      335.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5399 E=    -119.856934255053     steps=  147 RMS= 0.59673E-02 Markov E=    -120.536163836719     t=      335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5400 E=    -119.648471638382     steps=   78 RMS= 0.59594E-02 Markov E=    -120.536163836719     t=      335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5401 E=    -120.151187071887     steps=   83 RMS= 0.62914E-02 Markov E=    -120.536163836719     t=      336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5402 E=    -119.568258152967     steps=   97 RMS= 0.64829E-02 Markov E=    -120.536163836719     t=      336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5403 E=    -120.352612705320     steps=  105 RMS= 0.58010E-02 Markov E=    -120.536163836719     t=      336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5404 E=    -119.935521148309     steps=  105 RMS= 0.56501E-02 Markov E=    -120.536163836719     t=      336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5405 E=    -120.081898267130     steps=   84 RMS= 0.69812E-02 Markov E=    -120.536163836719     t=      336.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5406 E=    -119.257563508223     steps=  172 RMS= 0.51373E-02 Markov E=    -120.536163836719     t=      336.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5407 E=    -119.912833861068     steps=  109 RMS= 0.78071E-02 Markov E=    -120.536163836719     t=      336.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5408 E=    -120.174188960111     steps=  110 RMS= 0.65338E-02 Markov E=    -120.536163836719     t=      336.4
guidesymopt> initial guidesym value for identity orientation=    -20.08208118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21734056    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70979666     iterations=    15 aa     0.916191       -0.410731        0.959042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01670575     iterations=    16 aa     -1.01337        -1.44893         1.69219    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92604576     iterations=    15 aa    -0.930248        0.340476        0.783698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70979666     iterations=    10 aa      1.13717        0.102041         1.87871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21901589     iterations=     7 aa    -0.800687         1.42619        0.925764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01670575     iterations=     9 aa    -0.568816E-01    -2.20776        -2.03395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22160593     iterations=     7 aa      1.24315         2.77359        0.549266E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92604576     iterations=    15 aa     0.531780         1.11562        -2.23651    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24901954     iterations=    14 aa    -0.512661E-01     2.83052       -0.287918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70979666     iterations=    20 aa      1.04409       -0.175068         1.42257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42881197     iterations=    23 aa     0.958102        -2.38841         1.10329    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92604576     iterations=    10 aa      2.24441         1.27056         1.29530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28543558     iterations=    11 aa     0.981629       -0.794691        -1.60753    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92604576     iterations=    14 aa      1.40854        -1.66474       -0.104255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70979666     iterations=    10 aa    -0.140298E-01     2.26785       -0.688957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21901589     iterations=    11 aa      1.18622         1.17548        -1.10033    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92604576     iterations=    31 aa    -0.615268        0.742600       -0.187928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53298116     iterations=     8 aa    -0.708039        -1.06198        0.279233E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24111526     iterations=     7 aa    -0.514912         1.24924         1.97893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70979666     iterations=    16 aa     0.686736       -0.679363        0.300900    
guidesymopt> BEST orientation guidesym value     -20.92604576     for aa    -0.6152679566        0.7426002263       -0.1879277529     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1741890     RMS=    0.6533842375E-02
guidesymcheck> mean and sd:         0.4291500562        0.3249630955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4065745720        1.4065745720       -3.7694429917
guidesymcheck> mean and sd:         0.4512456948        0.3617928132 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5409 E=    -120.699230454573     steps=  134 RMS= 0.74361E-02 Markov E=    -120.174188960111     t=      336.5
guidesymopt> initial guidesym value for identity orientation=    -20.05654968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80328520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50465055     iterations=    13 aa    -0.553224        -1.13631        -2.02696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21216596     iterations=    13 aa      2.08494       -0.658394E-01    -2.07085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48604124     iterations=     9 aa     0.571528       -0.888995       -0.662888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60267680     iterations=    15 aa    -0.948215        0.340149        0.821132    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21785562     iterations=    10 aa      2.82454        0.188675       -0.165516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06225302     iterations=     6 aa      2.70303        0.956551        -1.05893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47159036     iterations=    24 aa      1.27422       -0.941384        -2.14039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21216596     iterations=    15 aa     -1.00167         1.38870         1.23137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37716416     iterations=    16 aa     0.542323        -2.48188        0.943387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13524555     iterations=     8 aa     -1.66259         1.95246        0.861668    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13524555     iterations=    14 aa     0.216102         2.36044        0.160450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50465055     iterations=    11 aa     0.344784       -0.989854       -0.629972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03727691     iterations=    11 aa    -0.623460         2.46134         1.80799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14556884     iterations=     8 aa     0.943444E-02     1.16359       -0.783126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20655323     iterations=     9 aa     -1.07690        0.524833       -0.367786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50465055     iterations=    18 aa     0.979814E-01    -1.08207        -1.07185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32976459     iterations=     6 aa     0.172696E-01    0.615347        -1.03912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93382142     iterations=    10 aa     0.242930        -1.58070       -0.380708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35109034     iterations=     8 aa    -0.319748        -2.18802         1.93835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44122084     iterations=    12 aa     -1.66506         1.66303         1.75761    
guidesymopt> BEST orientation guidesym value     -20.80328520     for aa    -0.9651995088         1.040252846        -2.698265369     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6992305     RMS=    0.7436145863E-02
guidesymcheck> mean and sd:         0.4375855448        0.2998594614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4973823434        1.4973823434       -3.6785316881
guidesymcheck> mean and sd:         0.4413724268        0.2999408147 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5299724707        2.3098017134       -3.5345944894
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5410 E=    -121.198181341395     steps=  162 RMS= 0.62832E-02 Markov E=    -120.699230454573     t=      336.6
guidesymopt> initial guidesym value for identity orientation=    -19.93147200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10853146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31587760     iterations=    11 aa    -0.246832       -0.182158        0.764364    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10853146     iterations=     8 aa     0.861930        -1.09612         2.60413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01534099     iterations=     9 aa     0.748817        -1.64428         1.16112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58135245     iterations=    10 aa     -1.02574        0.350401        0.728826    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10853146     iterations=    22 aa     0.355694        -1.13506         1.99280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14032321     iterations=     8 aa     0.520090        0.298078       -0.712752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54763481     iterations=    12 aa     -1.92985        -1.11905       -0.505739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58135245     iterations=    13 aa    -0.242341         1.09565        -1.11727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10615465     iterations=    13 aa      1.42755         1.98456       -0.548024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18402841     iterations=    12 aa     0.617939        -1.10295        -2.72141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58135245     iterations=     9 aa      2.02018         1.59760         1.48251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27449581     iterations=     8 aa      2.45474         1.37559        -1.47417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48731400     iterations=    20 aa     -1.60674        0.936805        -2.22436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48335785     iterations=    10 aa     0.606978E-01    -1.36058       -0.765540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26387662     iterations=     9 aa     -2.23384         1.61408       -0.411973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01534099     iterations=     4 aa    -0.230848         1.51411        0.818114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18402841     iterations=    10 aa     0.845394       -0.606424        -1.95442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57628871     iterations=     7 aa    -0.771263        -2.25047         1.10621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54763481     iterations=    12 aa     0.376187        0.886090        0.353317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54763481     iterations=    10 aa     0.812721        -2.24778         1.00138    
guidesymopt> BEST orientation guidesym value     -21.10853146     for aa    -0.8982697168       -0.4281432346       -0.6019031320     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1981813     RMS=    0.6283155556E-02
guidesymcheck> mean and sd:         0.3972573155        0.2895714225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4698174955        1.4698174955       -3.8070907611
guidesymcheck> mean and sd:         0.4021282772        0.2845404742 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5411 E=    -119.954513721703     steps=   79 RMS= 0.76786E-02 Markov E=    -121.198181341395     t=      336.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5412 E=    -121.234158406552     steps=   62 RMS= 0.73403E-02 Markov E=    -121.198181341395     t=      336.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.89580998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27997545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56260301     iterations=    10 aa     -2.03926       -0.622883        0.861746E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27997545     iterations=    12 aa      2.22738        0.404354       -0.687956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09387186     iterations=    19 aa    -0.564703        -1.81583       -0.586100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33823571     iterations=    13 aa     -1.31676         1.73791       -0.851427E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89886996     iterations=    10 aa    -0.350529        0.997017         1.70505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26882449     iterations=    11 aa     -2.38860         1.35629       -0.384188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15211406     iterations=    13 aa      1.93361       -0.514683         1.39896    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27997545     iterations=    10 aa     0.346853         2.23710        0.688107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61674230     iterations=     8 aa      1.24847       -0.782050       -0.748674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26882449     iterations=    11 aa     -2.67242        0.311833       -0.149537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49470566     iterations=    12 aa    -0.183772       -0.289920         1.27542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46127543     iterations=     7 aa     -1.62267       -0.242745        -1.00556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27514452     iterations=    15 aa    -0.792069        -2.52161        -1.93142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17181107     iterations=    13 aa      1.58492        -1.27672        0.523659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89886996     iterations=    13 aa    -0.507852        -2.19227        0.394352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55979516     iterations=    14 aa      1.70331        0.441853         2.17417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39933131     iterations=    14 aa      1.80668        -1.86041        0.202415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46127543     iterations=    11 aa     -1.48349       -0.568478       -0.670605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11647737     iterations=    16 aa      1.19552        0.848969        -1.05638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49470566     iterations=    12 aa      2.82809       -0.360808       -0.216352    
guidesymopt> BEST orientation guidesym value     -21.27997545     for aa     0.3468526898         2.237099304        0.6881065511     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2341584     RMS=    0.7340301038E-02
guidesymcheck> mean and sd:         0.3942238191        0.3014054096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4166709693        1.4166709693       -3.5184004263
guidesymcheck> mean and sd:         0.4057147481        0.3118146737 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5413 E=    -120.541009326951     steps=  103 RMS= 0.69738E-02 Markov E=    -121.234158406552     t=      336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5414 E=    -121.234159397266     steps=   79 RMS= 0.68215E-02 Markov E=    -121.234158406552     t=      336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5415 E=    -120.421194373489     steps=   86 RMS= 0.68457E-02 Markov E=    -121.234159397266     t=      336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5416 E=    -119.247395613470     steps=  128 RMS= 0.70761E-02 Markov E=    -121.234159397266     t=      337.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5417 E=    -120.551879515290     steps=   91 RMS= 0.67705E-02 Markov E=    -121.234159397266     t=      337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5418 E=    -121.233226129412     steps=   57 RMS= 0.71463E-02 Markov E=    -121.234159397266     t=      337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5419 E=    -120.337080706281     steps=  101 RMS= 0.65729E-02 Markov E=    -121.233226129412     t=      337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5420 E=    -121.225934746287     steps=   83 RMS= 0.71689E-02 Markov E=    -121.233226129412     t=      337.2
guidesymopt> initial guidesym value for identity orientation=    -19.97621328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53285326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31714252     iterations=    15 aa     0.286949       -0.263319         2.96182    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64540141     iterations=    13 aa      2.71713       -0.215093        0.659419    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42478319     iterations=    10 aa     -1.11490         2.06976       -0.772350E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50931105     iterations=    13 aa    -0.686985        0.705601       -0.727539    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80564702     iterations=    11 aa     0.261701         2.26470        0.734377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64266288     iterations=    12 aa      2.15695         1.54625         1.30940    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80564702     iterations=    24 aa      2.35987       -0.541883        -1.07616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21652444     iterations=    15 aa     -2.07756        -1.76869        0.325532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60046410     iterations=    15 aa     0.746133        -1.49892        -1.57934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47608125     iterations=    18 aa      2.34235        0.929064         1.38283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53285326     iterations=    10 aa     -2.38851         1.34851        -1.34794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21652444     iterations=    11 aa     0.262023       -0.558005        -2.54308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64540141     iterations=    10 aa    -0.396123        0.429436        0.383430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39384083     iterations=    14 aa     -2.10154        -1.20865        0.991441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31714252     iterations=    12 aa      2.88274        0.549159       -0.253053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21652444     iterations=    11 aa     0.835018E-01    0.599693         2.46973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69089320     iterations=    26 aa      1.73902        -1.61224       -0.388846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44087772     iterations=    25 aa      1.57785        0.177100         1.88322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23796462     iterations=     7 aa    -0.886306        0.860381E-01   -0.875628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26797641     iterations=    11 aa     -1.15930        -1.66687        0.965589E-01
guidesymopt> BEST orientation guidesym value     -20.80564702     for aa      2.359874587       -0.5418827197        -1.076157100     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2259347     RMS=    0.7168927588E-02
guidesymcheck> mean and sd:         0.4661099168        0.3925144758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7824792258        1.7824792258       -3.5601316529
guidesymcheck> mean and sd:         0.4609253039        0.3856804730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.2062608082        3.4167046153       -3.6170058188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5421 E=    -119.840006740585     steps=   95 RMS= 0.66352E-02 Markov E=    -121.225934746287     t=      337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5422 E=    -121.464057081152     steps=   92 RMS= 0.68554E-02 Markov E=    -121.225934746287     t=      337.4
guidesymopt> initial guidesym value for identity orientation=    -19.82800508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52665142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28840216     iterations=     8 aa     -1.36573         1.29111        -1.13466    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52665142     iterations=    12 aa     -2.14033         1.03229        0.466244    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04502669     iterations=    10 aa     -2.26102        -2.03894       -0.729886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06002397     iterations=    11 aa    -0.549104        0.122477        -1.22509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50853083     iterations=    12 aa     0.700999        -2.11051       -0.585034    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10750895     iterations=     8 aa     0.458760        -1.47485        0.437689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04889581     iterations=     8 aa      1.54230        -1.14677       -0.571639    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09248526     iterations=    11 aa     0.262190        0.171772         1.25487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10750895     iterations=    10 aa      1.85753        0.706595        -1.79780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93076640     iterations=     9 aa      1.48467        -1.84897        -1.48588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95019020     iterations=     8 aa     0.213670        0.353783        -1.58562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06009887     iterations=    13 aa    -0.228160        -1.96890        0.138465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50853083     iterations=    14 aa     -1.01638        -2.32553        -1.28235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12996999     iterations=    11 aa    -0.130107       -0.266972         2.31928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28840216     iterations=    13 aa    -0.394097E-01     2.02076         2.37838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04889581     iterations=    14 aa     -1.15555        0.523096       -0.355104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96568628     iterations=     7 aa    -0.417126        -1.77614        -2.08203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97804521     iterations=    12 aa     0.783070         1.46407       -0.334227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03905503     iterations=    11 aa      1.40268         2.24637       -0.202478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04889581     iterations=    12 aa     -1.27118       -0.207164        0.656431    
guidesymopt> BEST orientation guidesym value     -20.52665142     for aa     0.2195872784E-01   -0.8658474604        -1.173313035     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4640571     RMS=    0.6855412556E-02
guidesymcheck> mean and sd:         0.4924391645        0.3709227066 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.6458418054        1.6458418054       -3.6561882806
      24        1.7242914834        1.7242914834       -3.7763494476
guidesymcheck> suggest replacing atom       24 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5423 E=     -120.5662235284 steps=   67 RMS= 0.67401E-02                               t=      337.5
guidesymcheck> suggest replacing atom       42 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5424 E=     -119.7073809596 steps=   60 RMS= 0.72178E-02                               t=      337.5
guidesymcheck> mean and sd:         0.4978447373        0.3572039443 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5425 E=    -118.510956934154     steps=  103 RMS= 0.57570E-02 Markov E=    -121.464057081152     t=      337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5426 E=    -120.271887322037     steps=   78 RMS= 0.72499E-02 Markov E=    -121.464057081152     t=      337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5427 E=    -119.478350944953     steps=  144 RMS= 0.63180E-02 Markov E=    -121.464057081152     t=      337.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5428 E=    -120.731177164317     steps=  140 RMS= 0.72204E-02 Markov E=    -121.464057081152     t=      337.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5429 E=    -118.446866504981     steps=   78 RMS= 0.76948E-02 Markov E=    -121.464057081152     t=      337.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5430 E=    -121.310238123222     steps=   84 RMS= 0.55936E-02 Markov E=    -121.464057081152     t=      337.8
guidesymopt> initial guidesym value for identity orientation=    -19.80728518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49232317    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49376425     iterations=    14 aa    -0.322661        0.755037       -0.455852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18308329     iterations=    10 aa      1.58304        -1.07433       -0.603358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94035223     iterations=     8 aa     -1.19852       -0.640415        0.549346E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25859452     iterations=     8 aa     -1.56621        0.795481       -0.732907    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04634219     iterations=    16 aa    -0.837890        -2.37421         1.96712    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49232317     iterations=     7 aa     0.279110       -0.832640       -0.688727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30347920     iterations=    19 aa    -0.818784        -2.03695        0.621703    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65671055     iterations=     9 aa    -0.847288        -1.32236         2.97014    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13445759     iterations=     6 aa     -1.63871        0.957348         1.48488    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18308329     iterations=    18 aa      1.87250        0.217958        0.373817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62102267     iterations=     7 aa    -0.208717       -0.941351        0.931811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06933169     iterations=     9 aa     0.705809       -0.270740         2.94615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30347920     iterations=    21 aa     0.778832        -1.49914        -3.00165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13118431     iterations=    12 aa      1.99951        0.635022         1.38450    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31673625     iterations=    11 aa     0.822531        0.391441       -0.174713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12747662     iterations=    10 aa    -0.702549         1.67865        0.892696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21011946     iterations=     8 aa     -1.22557       -0.258536E-01    -2.29396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62102267     iterations=    10 aa    -0.465356       -0.807665        0.369217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49232317     iterations=     7 aa     -2.41870        -1.17706         1.19805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25389494     iterations=     7 aa      1.13038       -0.687157        0.793823    
guidesymopt> BEST orientation guidesym value     -20.65671055     for aa    -0.8472883073        -1.322360445         2.970141996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3102381     RMS=    0.5593604689E-02
guidesymcheck> mean and sd:         0.5059489328        0.3963496777 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5198294104        0.4421245185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0121756773        3.1669143558       -3.9002728938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5431 E=    -119.557824963342     steps=  113 RMS= 0.72936E-02 Markov E=    -121.310238123222     t=      337.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5432 E=    -121.272142225312     steps=   87 RMS= 0.77932E-02 Markov E=    -121.310238123222     t=      338.0
guidesymopt> initial guidesym value for identity orientation=    -19.99076240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67767903    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67524054     iterations=    36 aa      1.48081         1.52253        0.726542E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24999065     iterations=    10 aa      2.93195       -0.835359       -0.154275    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75872050     iterations=    19 aa     0.897643        -2.01673       -0.546363    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75872050     iterations=    14 aa    -0.256399E-01     1.11329        -1.58914    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75872050     iterations=    11 aa    -0.196683         1.05022        -1.29894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40038583     iterations=    15 aa     0.492158        -2.50105         2.21991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67524054     iterations=    12 aa     -1.15523        0.455891        -1.99587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97969516     iterations=     7 aa     0.772169        -2.01690         1.88468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67524054     iterations=    24 aa    -0.164555        -1.08308         1.23666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44567601     iterations=     9 aa     0.556685       -0.742422       -0.766425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20305270     iterations=     7 aa      1.42005         1.73138       -0.486357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27962328     iterations=    14 aa    -0.705905         2.74798        -1.55038    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75872050     iterations=    10 aa      2.11588         1.39876         1.29708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23421209     iterations=    10 aa     0.346658        0.506870        -2.32231    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75872050     iterations=    12 aa     -1.05764        0.807611E-02     1.21554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67524054     iterations=    11 aa    -0.626985         2.32805         1.19734    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75872050     iterations=    15 aa    -0.629442        0.768380       -0.386934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02479327     iterations=     8 aa    -0.368259E-01     1.03779       -0.235389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97969516     iterations=    11 aa     -1.69224       -0.306867       -0.588545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99325624     iterations=    10 aa     0.949572        -1.20946        0.391694    
guidesymopt> BEST orientation guidesym value     -20.75872050     for aa    -0.6294422748        0.7683803902       -0.3869335372     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2721422     RMS=    0.7793150541E-02
guidesymcheck> mean and sd:         0.5007115692        0.3758267972 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5001623595        0.3788031037 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5433 E=    -119.107790801244     steps=  116 RMS= 0.73071E-02 Markov E=    -121.272142225312     t=      338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5434 E=    -120.613200062519     steps=  148 RMS= 0.70336E-02 Markov E=    -121.272142225312     t=      338.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -121.7964329        -121.7326002    
 Qu       5435 E=    -121.796432855496     steps=  111 RMS= 0.74948E-02 Markov E=    -121.272142225312     t=      338.2
guidesymopt> initial guidesym value for identity orientation=    -19.98173896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77830502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09943964     iterations=     7 aa     -2.12491         1.48004        0.874057    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34446006     iterations=    13 aa    -0.780587        0.290018         1.45744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35158818     iterations=    15 aa      1.99334       -0.940032        0.286563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35158818     iterations=    12 aa     -1.06696       -0.355703         1.85509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12766791     iterations=    19 aa      2.01554        0.503629        -1.59295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37696472     iterations=     7 aa     0.855351       -0.292463        0.972882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14215553     iterations=     9 aa      1.54414       -0.530533         2.11017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02370443     iterations=    10 aa      1.84335        -1.64455       -0.690273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34446006     iterations=    16 aa     0.758941        0.660703        -2.44134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15506357     iterations=    12 aa     0.723452         2.60357        0.184415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37696472     iterations=    10 aa    -0.222483E-01     2.38846       -0.720736    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77830502     iterations=    12 aa      2.26379        0.128338       -0.806593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02370443     iterations=    13 aa     0.625369        -2.68333        -1.11794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09943964     iterations=     9 aa    -0.511612       -0.637746        -1.21817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03613084     iterations=     7 aa     -1.31374        -1.08890         1.21174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15506357     iterations=    21 aa      2.80544        0.259819       -0.512360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89574321     iterations=    11 aa    -0.212807         2.46727        -1.08660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03009494     iterations=     9 aa     -2.34212       -0.313038         1.29919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00382300     iterations=    17 aa    -0.488996        -3.27835        0.425891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03613084     iterations=    16 aa     -1.56902       -0.107340        0.254826    
guidesymopt> BEST orientation guidesym value     -20.77830502     for aa      2.263788620        0.1283383616       -0.8065926833     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7964329     RMS=    0.7494773143E-02
guidesymcheck> mean and sd:         0.4570552843        0.3571161637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0176813018        2.0176813018       -3.4991967559
guidesymcheck> mean and sd:         0.4437405929        0.3115633593 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5436 E=    -120.972951244745     steps=  108 RMS= 0.74705E-02 Markov E=    -121.796432855496     t=      338.3
guidesymopt> initial guidesym value for identity orientation=    -19.91145836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55841486    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97573677     iterations=     8 aa    -0.198947        -1.85539         1.55648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14423166     iterations=    16 aa      1.31833         1.46230       -0.992881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78614357     iterations=     9 aa    -0.888631        -1.69306        -1.02764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16109344     iterations=    12 aa     0.153625E-01   -0.367130         1.54455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35413473     iterations=    15 aa     -1.17413        0.511650E-01     1.15502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02310018     iterations=     7 aa      2.09883         1.15951        0.464400    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73999378     iterations=    12 aa      2.25145       -0.944310        -1.24405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99705298     iterations=    11 aa     -1.78254         1.81639        0.742107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55841486     iterations=     7 aa    -0.832132        0.880110         2.45121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16109344     iterations=    11 aa     -2.52347         1.85643        0.521352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30970142     iterations=     8 aa     -2.59216        0.976640       -0.802621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43295184     iterations=    11 aa      1.68441        -1.21804        0.459395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28485098     iterations=    18 aa     0.731771         1.50105         1.77888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38174020     iterations=    18 aa      1.52558         2.15664        -1.22194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78614357     iterations=    10 aa      1.56759        0.822220        -2.13934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21105117     iterations=     8 aa    -0.752679         2.59607        -1.58251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21105117     iterations=    12 aa    -0.490453        -2.31799         1.22957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07625654     iterations=    10 aa     0.533754        0.715553         2.34347    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73999378     iterations=    10 aa      2.01786        0.764777       -0.458182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22829864     iterations=     8 aa    -0.739950        0.986032        -2.55600    
guidesymopt> BEST orientation guidesym value     -20.73999378     for aa      2.017863306        0.7647768315       -0.4581824992     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9729512     RMS=    0.7470545429E-02
guidesymcheck> mean and sd:         0.4688886234        0.3696925560 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6065668368        1.6065668368       -3.7307089824
      62        1.8270579621        1.8270579621       -3.5099650333
guidesymcheck> suggest replacing atom       62 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5437 E=     -119.7373714496 steps=  102 RMS= 0.73988E-02                               t=      338.4
guidesymcheck> suggest replacing atom       57 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5438 E=     -119.9682735031 steps=   90 RMS= 0.69340E-02                               t=      338.5
guidesymcheck> mean and sd:         0.4524411036        0.3240698903 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5439 E=    -120.377206652609     steps=  124 RMS= 0.71184E-02 Markov E=    -120.972951244745     t=      338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5440 E=    -120.313531876813     steps=  137 RMS= 0.60698E-02 Markov E=    -120.972951244745     t=      338.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5441 E=    -121.314127013270     steps=   71 RMS= 0.59555E-02 Markov E=    -120.972951244745     t=      338.6
guidesymopt> initial guidesym value for identity orientation=    -19.93489729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62789200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57827289     iterations=    19 aa     0.906246E-02    0.815888         1.01771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34848663     iterations=    12 aa     -1.04245        0.333676E-01    0.677674    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62789200     iterations=    29 aa    -0.185113        0.964101         1.65535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50771966     iterations=    18 aa     0.781735       -0.371707        -2.49784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50771966     iterations=    12 aa     -2.02839         2.30070        -1.01613    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82530568     iterations=    13 aa    -0.471597         2.32315         1.16040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30893857     iterations=    13 aa     0.987727        -1.79070        -1.13992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13167513     iterations=     9 aa     -2.01290       -0.434903        -1.94509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20669755     iterations=    10 aa     0.467261        -1.86167       -0.951714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33206062     iterations=    14 aa      2.07234         2.04226        0.625707E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12344313     iterations=     7 aa     0.379861       -0.689172         1.10907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20440245     iterations=     9 aa    -0.615584         1.61594        0.926796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62789200     iterations=    14 aa     0.249024        -2.40931        0.803261    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82530568     iterations=    12 aa      2.26705       -0.540482        -1.08397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30893857     iterations=    18 aa    -0.620328E-01     1.66115        -2.18215    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82530568     iterations=    10 aa    -0.722891       -0.736419        0.120394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34451036     iterations=     7 aa      1.55588         2.45466        0.274055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62789200     iterations=    12 aa     -1.89299        -1.29571       -0.282265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62789200     iterations=    20 aa      2.79862        -1.27902         1.36603    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82530568     iterations=    11 aa     0.624796        -1.21387         2.33207    
guidesymopt> BEST orientation guidesym value     -20.82530568     for aa    -0.7228908470       -0.7364187812        0.1203939596     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3141270     RMS=    0.5955459348E-02
guidesymcheck> mean and sd:         0.4705057625        0.3478383978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5715487077        1.5715487077       -2.5699817561
guidesymcheck> mean and sd:         0.4882598959        0.3882060483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9038553101        2.4935809053       -3.8162684908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5442 E=    -120.055494382959     steps=  111 RMS= 0.65387E-02 Markov E=    -121.314127013270     t=      338.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5443 E=    -121.461522039521     steps=  106 RMS= 0.64224E-02 Markov E=    -121.314127013270     t=      338.8
guidesymopt> initial guidesym value for identity orientation=    -19.83567454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54507635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54507635     iterations=     9 aa     0.213187        -2.42281        0.816683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89450501     iterations=    11 aa     0.789462        -1.07251         1.68609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34562012     iterations=     7 aa    -0.697021        -1.16068        -2.62922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20977408     iterations=    13 aa      2.36065        0.154551         1.28259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86999825     iterations=     5 aa    -0.229710        -1.74236       -0.629626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89450501     iterations=    16 aa    -0.703898         1.97442        0.850843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30821622     iterations=     8 aa     0.789456        -2.85518        -1.32242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93478016     iterations=     9 aa     -1.91454        -1.80861        0.844733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08944091     iterations=    13 aa     -1.43868       -0.775513        -1.92320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20977408     iterations=     8 aa      2.27612       -0.197652         1.13420    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54507635     iterations=     7 aa    -0.925473E-01    0.956760         1.54643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16219792     iterations=     7 aa     0.199966        -2.01275        -1.91296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20977408     iterations=    12 aa    -0.758415E-01     1.11418       -0.800121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25687771     iterations=    15 aa     -1.64991        0.650575       -0.622039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99010902     iterations=     5 aa     0.126407         1.49940        0.215596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09454459     iterations=     8 aa     0.309026        -1.87580        -1.03354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16219792     iterations=    10 aa     -1.37852        0.760109       -0.545517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39729652     iterations=    10 aa    -0.987086        0.328640E-01     1.25756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09454459     iterations=     8 aa    -0.292704         1.43588        -1.15167    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91475359     iterations=     7 aa     0.655915         1.43038        0.877867    
guidesymopt> BEST orientation guidesym value     -20.54507635     for aa     0.2131874004        -2.422806404        0.8166825948     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4615220     RMS=    0.6422356344E-02
guidesymcheck> mean and sd:         0.4889345990        0.2979615369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4055998878        1.4055998878       -3.5972917637
guidesymcheck> mean and sd:         0.4895414800        0.3272169749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0749743143        2.6400400130       -3.7996433139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5444 E=    -121.433340289044     steps=   78 RMS= 0.51605E-02 Markov E=    -121.461522039521     t=      338.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5445 E=    -119.839773498896     steps=   94 RMS= 0.71675E-02 Markov E=    -121.461522039521     t=      338.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5446 E=    -119.797633411930     steps=   83 RMS= 0.76334E-02 Markov E=    -121.461522039521     t=      339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5447 E=    -119.855732211205     steps=  110 RMS= 0.75582E-02 Markov E=    -121.461522039521     t=      339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5448 E=    -121.461582785960     steps=   63 RMS= 0.62920E-02 Markov E=    -121.461522039521     t=      339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5449 E=    -119.520120057477     steps=   62 RMS= 0.67352E-02 Markov E=    -121.461582785960     t=      339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5450 E=    -119.440308389343     steps=  102 RMS= 0.72202E-02 Markov E=    -121.461582785960     t=      339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5451 E=    -120.444213504890     steps=  114 RMS= 0.76877E-02 Markov E=    -121.461582785960     t=      339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5452 E=    -121.417120713410     steps=   67 RMS= 0.63015E-02 Markov E=    -121.461582785960     t=      339.3
guidesymopt> initial guidesym value for identity orientation=    -19.89421735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52120732    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34537594     iterations=     8 aa    -0.836469       -0.218272       -0.427485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28609100     iterations=     9 aa     -1.76529        -1.08294        0.347999    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53414572     iterations=    24 aa     -2.46229        0.920264E-02   -0.753594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00835551     iterations=     9 aa     -2.83018        0.394283         1.18633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15752122     iterations=    10 aa     -1.13763         1.04484        -2.11742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52120732     iterations=    21 aa     -2.15225       -0.815081       -0.563119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28609100     iterations=     9 aa     0.782647        0.828549        0.975712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87090384     iterations=     7 aa      1.67826        -2.12628        0.151143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01087006     iterations=    14 aa      1.41466         1.61740        -1.21834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34537594     iterations=    15 aa    -0.833268       -0.227573       -0.406210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44012243     iterations=     8 aa    -0.144200        0.768818E-01    -2.09985    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61976301     iterations=    11 aa     -1.70529       -0.153110        0.829541E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86291966     iterations=     6 aa     -1.72179        0.643583E-01     1.86837    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61976301     iterations=     8 aa      1.41917       -0.231501       -0.321539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52850413     iterations=     7 aa      1.51420        -1.40412       -0.737081E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98890667     iterations=     7 aa    -0.950801         1.33005         1.03928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22733439     iterations=    15 aa      2.55668       -0.349487E-01     1.23224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53414572     iterations=    19 aa     -2.19548       -0.871740       -0.403050    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62093903     iterations=    15 aa     0.344181       -0.861056       -0.471790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00835551     iterations=     9 aa      2.82836        0.773884E-01    -1.17060    
guidesymopt> BEST orientation guidesym value     -20.62093903     for aa     0.3441810277       -0.8610564526       -0.4717904690     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4171207     RMS=    0.6301481083E-02
guidesymcheck> mean and sd:         0.4581190825        0.3232526516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648111241        0.3389543190 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5453 E=    -121.116008975165     steps=   75 RMS= 0.74392E-02 Markov E=    -121.417120713410     t=      339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5454 E=    -120.141131917469     steps=   68 RMS= 0.77377E-02 Markov E=    -121.417120713410     t=      339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5455 E=    -120.863865484479     steps=   95 RMS= 0.71473E-02 Markov E=    -121.417120713410     t=      339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5456 E=    -119.763384516970     steps=  137 RMS= 0.72041E-02 Markov E=    -121.417120713410     t=      339.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5457 E=    -121.417293802542     steps=   55 RMS= 0.78628E-02 Markov E=    -121.417120713410     t=      339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5458 E=    -119.785126417146     steps=  122 RMS= 0.61826E-02 Markov E=    -121.417293802542     t=      339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5459 E=    -121.374659916135     steps=   78 RMS= 0.67701E-02 Markov E=    -121.417293802542     t=      339.7
guidesymopt> initial guidesym value for identity orientation=    -19.91216630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59869580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31830647     iterations=     9 aa     0.491555E-03    -2.34514         2.04889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31830647     iterations=     9 aa     -1.59204       -0.702971        0.584807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18585481     iterations=    14 aa      1.56486       -0.231728        -2.42904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32786765     iterations=    13 aa      1.94290       -0.863434        0.330874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01233360     iterations=     9 aa      2.61898        0.774711       -0.985102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80374527     iterations=     9 aa    -0.334504         1.86348        -1.27945    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18033966     iterations=     8 aa     0.994435        -1.03721         1.08996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96725081     iterations=     9 aa      1.15646        -2.26546       -0.706325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33035454     iterations=    14 aa    -0.189565       -0.933924         1.62163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01233360     iterations=    11 aa      2.67492        0.661320        -1.00870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04282659     iterations=     9 aa      2.06121        0.199971        -2.12721    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59869580     iterations=    15 aa     0.526665        0.687967        0.184417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31830647     iterations=    12 aa      1.26629       -0.826066       -0.975670    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73226963     iterations=    12 aa     -2.46552       -0.312911         1.12956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59869580     iterations=     9 aa    -0.555512        -2.26726        0.527573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21372729     iterations=     6 aa      1.34659        -1.16595       -0.666794E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31830647     iterations=    18 aa     0.921436E-01     2.42424        -2.11629    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73226963     iterations=    32 aa     0.411815       -0.850289       -0.263594    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32786765     iterations=    12 aa     -2.09344        -1.93203        -1.60443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96725081     iterations=    11 aa     0.907643E-01     1.00616        -2.57383    
guidesymopt> BEST orientation guidesym value     -20.73226963     for aa     0.4118149072       -0.8502893150       -0.2635938991     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3746599     RMS=    0.6770053033E-02
guidesymcheck> mean and sd:         0.4513561306        0.3397360511 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.5089462390        1.5089462390       -3.0192265221
      14        1.5793640220        1.5793640220       -4.0710041247
guidesymcheck> suggest replacing atom       14 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5460 E=     -118.9264768181 steps=  142 RMS= 0.60510E-02                               t=      339.8
guidesymcheck> suggest replacing atom       21 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5461 E=     -121.1016405380 steps=   88 RMS= 0.76019E-02                               t=      339.8
guidesymcheck> mean and sd:         0.4522941726        0.3403109130 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.4890331135        2.2106900963       -3.6919238470
      15        1.6212794817        2.0490404321       -3.7343823803
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5462 E=     -119.6277587795 steps=   71 RMS= 0.58533E-02                               t=      339.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5463 E=     -120.5221376892 steps=   64 RMS= 0.53743E-02                               t=      339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5464 E=    -120.692974463717     steps=  115 RMS= 0.60584E-02 Markov E=    -121.374659916135     t=      340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5465 E=    -120.115658858665     steps=  103 RMS= 0.60866E-02 Markov E=    -121.374659916135     t=      340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5466 E=    -121.089746899303     steps=  123 RMS= 0.72539E-02 Markov E=    -121.374659916135     t=      340.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5467 E=    -121.440364825602     steps=   65 RMS= 0.62847E-02 Markov E=    -121.374659916135     t=      340.1
guidesymopt> initial guidesym value for identity orientation=    -19.94225444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60555866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96705903     iterations=    13 aa      1.63906         2.17764        0.972112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60555866     iterations=    11 aa     0.366758        -2.41044        0.896808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35188409     iterations=    12 aa      1.07626         2.09758        0.595041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35327393     iterations=    20 aa     -2.77182        -1.45187        -1.58476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16361803     iterations=    11 aa      2.34411        0.139385E-01     1.21617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78776876     iterations=     7 aa    -0.392503        0.282941E-02     2.34068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12225085     iterations=     9 aa    -0.402773        0.773129       -0.332675E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31862969     iterations=     8 aa    -0.699670         2.63107        -1.59243    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69791457     iterations=    21 aa    -0.709494       -0.957509        -2.23187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93242840     iterations=     6 aa    -0.155731        -1.35781        0.956976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02051186     iterations=     7 aa     -1.71955       -0.377422        -1.63457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23030717     iterations=     9 aa     0.419801         1.07583       -0.182197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16006211     iterations=     8 aa      1.23480         1.49284        -1.10990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77961559     iterations=    11 aa    -0.465832        0.187542         1.52818    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69791457     iterations=    10 aa    -0.980459       -0.870658        -2.58384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98300969     iterations=    12 aa     -2.45089         1.15093         1.00549    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69791457     iterations=     9 aa     0.273237E-01     2.29171       -0.651918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16361803     iterations=    11 aa     0.751418         1.07137        -1.98916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60555866     iterations=    17 aa     0.300082        -2.40857        0.872943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16006211     iterations=    19 aa    -0.155800         1.78143       -0.226863E-01
guidesymopt> BEST orientation guidesym value     -20.69791457     for aa     0.2732369191E-01     2.291710144       -0.6519181600     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4403648     RMS=    0.6284665470E-02
guidesymcheck> mean and sd:         0.4551142529        0.3358878628 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.5072022663        1.5072022663       -3.7660379919
      15        1.5103549730        1.5103549730       -3.8220426704
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5468 E=     -119.5069626249 steps=   51 RMS= 0.54678E-02                               t=      340.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5469 E=     -120.5386797404 steps=   47 RMS= 0.72852E-02                               t=      340.2
guidesymcheck> mean and sd:         0.4500313506        0.3303513331 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.4620151833        2.0279722671       -2.8405917001
      14        1.5527443083        2.3474837088       -3.8429448753
guidesymcheck> suggest replacing atom       14 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5470 E=     -121.0907212684 steps=  113 RMS= 0.77807E-02                               t=      340.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5471 E=     -121.4667234899 steps=   67 RMS= 0.54553E-02                               t=      340.3
guidesymcheck> new minimum improves the energy from     -121.4403648     to     -121.4667235    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5472 E=    -121.433567737971     steps=  112 RMS= 0.68499E-02 Markov E=    -121.466723489932     t=      340.4
guidesymopt> initial guidesym value for identity orientation=    -19.95568892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61171990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45274168     iterations=    12 aa      1.18344        0.972981         1.06355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57088951     iterations=    14 aa     -2.41934        0.161407        0.937006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07289514     iterations=    17 aa     -1.90481       -0.644698E-01    -1.88263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40683008     iterations=     9 aa    -0.441860E-01   -0.142575         1.69346    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10839979     iterations=    12 aa    -0.896776         1.59101        0.619319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59605489     iterations=    10 aa    -0.388237        0.135761E-01    -1.02495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97168086     iterations=     8 aa     0.646273        -1.44091         1.77765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57088951     iterations=    10 aa     0.152802       -0.921746       -0.791053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40006382     iterations=    18 aa     -1.01462       -0.192353        -1.21329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34587592     iterations=     8 aa     -2.28699       -0.996548E-01    0.756390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45274168     iterations=     7 aa     0.471976        -1.81974        -2.08933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47030111     iterations=    18 aa     0.911864        -1.91496       -0.501915    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61171990     iterations=    16 aa     -2.30074       -0.516887       -0.624351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59605489     iterations=     8 aa      2.72140        0.571544       -0.142736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37874974     iterations=     9 aa     -1.11293         2.55670         1.27948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47030111     iterations=    10 aa      2.22176        0.181448        0.930395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01020604     iterations=    18 aa      1.89726       -0.636294         1.88895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34362576     iterations=    13 aa    -0.638486E-01     1.42896         2.35354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34362576     iterations=    13 aa    -0.172641         1.46945         2.46848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45274168     iterations=     9 aa     -1.69677       -0.119357        0.559318E-01
guidesymopt> BEST orientation guidesym value     -20.61171990     for aa     -2.300738513       -0.5168866352       -0.6243505254     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4335677     RMS=    0.6849893943E-02
guidesymcheck> mean and sd:         0.5304285248        0.3996611962 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7400161732        1.7400161732       -3.4247915408
guidesymcheck> mean and sd:         0.5316436387        0.4281514631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.3666846458        4.0937215595       -3.8150270505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5473 E=    -120.367488729438     steps=   93 RMS= 0.76718E-02 Markov E=    -121.433567737971     t=      340.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5474 E=    -120.753883701338     steps=   80 RMS= 0.68413E-02 Markov E=    -121.433567737971     t=      340.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5475 E=    -121.593471276450     steps=  127 RMS= 0.71859E-02 Markov E=    -121.433567737971     t=      340.6
guidesymopt> initial guidesym value for identity orientation=    -19.96285467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42741829    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49371328     iterations=    26 aa    -0.116391       -0.843830E-01   -0.819639E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56693177     iterations=    14 aa     0.279933        -2.49261        0.875899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13793690     iterations=     8 aa     -1.05722        -1.11307        -1.70979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49371328     iterations=     9 aa      1.01431         2.84205        0.115317    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61517179     iterations=    14 aa     0.561700         1.59972         1.87617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21547517     iterations=     8 aa     -2.35899        0.515736       -0.522969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40438387     iterations=    14 aa      1.12181        0.661547         2.54486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52470841     iterations=     8 aa     0.948297        0.350391        -1.01618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42741829     iterations=     7 aa      2.30322        0.192322        0.824619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07001232     iterations=    11 aa    -0.486479        -1.79566         1.05985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13793690     iterations=    14 aa    -0.510342        -1.29659        -1.08722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30667522     iterations=     9 aa      1.90908       -0.363619        0.936763E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30667522     iterations=     7 aa    -0.399822         1.35081        -1.76042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07142790     iterations=     8 aa      1.98758       -0.800864         2.15250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40438387     iterations=     9 aa    -0.410135        -1.04654        -1.94575    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61517179     iterations=    10 aa     0.630205         1.54273         1.80238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42281908     iterations=    11 aa     -1.13993        0.628164        -2.43729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40075891     iterations=    13 aa     0.359452        0.814486        0.830662E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56693177     iterations=    13 aa     0.980750        -2.44942         1.07188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24003312     iterations=    15 aa      2.31195       -0.686726        0.984125    
guidesymopt> BEST orientation guidesym value     -20.61517179     for aa     0.5617001839         1.599718444         1.876168742     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5934713     RMS=    0.7185914854E-02
guidesymcheck> mean and sd:         0.4969352034        0.4356681700 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.8083041910        1.8083041910       -3.8527311903
      28        1.9693271807        1.9693271807       -3.7232169197
guidesymcheck> suggest replacing atom       28 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5476 E=     -119.6955251632 steps=   46 RMS= 0.65436E-02                               t=      340.6
guidesymcheck> suggest replacing atom       42 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5477 E=     -119.6140040860 steps=   73 RMS= 0.75387E-02                               t=      340.7
guidesymcheck> mean and sd:         0.5468652203        0.5692361900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        3.2149149465        5.0232191375       -3.0944326934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5478 E=    -120.514614706137     steps=   84 RMS= 0.71563E-02 Markov E=    -121.593471276450     t=      340.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5479 E=    -120.440425725490     steps=   86 RMS= 0.76435E-02 Markov E=    -121.593471276450     t=      340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5480 E=    -121.622874799158     steps=  147 RMS= 0.74475E-02 Markov E=    -121.593471276450     t=      340.9
guidesymopt> initial guidesym value for identity orientation=    -20.01615655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69188541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20143348     iterations=     9 aa    -0.928108       -0.377796        -2.15191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39935124     iterations=    27 aa    -0.989417E-01   -0.967515E-01    0.850950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34418678     iterations=     7 aa    -0.767186         1.03951        -1.15717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44575516     iterations=     7 aa    -0.574979        0.751121       -0.429098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60692868     iterations=    18 aa     0.190383        -1.15084         1.70573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65937005     iterations=     8 aa     0.376317E-01    -1.04295        -1.40150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08536519     iterations=     8 aa     0.276675        0.350532       -0.637634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06734188     iterations=     8 aa     0.990318         2.15230        -1.97710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65937005     iterations=    17 aa      1.25738         2.27288        -1.29105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36170861     iterations=     6 aa     0.490773        0.671858         1.13463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20143348     iterations=     8 aa     -1.06196       -0.220502        -2.47850    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69188541     iterations=    16 aa      1.12904       -0.240785        -1.98402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65937005     iterations=    12 aa     0.166679         2.35970       -0.931686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65937005     iterations=    14 aa    -0.625192         2.16278       -0.574734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06734188     iterations=    10 aa      1.27860         1.16348         1.93860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12837894     iterations=     7 aa     -1.10493         1.41256         1.47867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41313979     iterations=    11 aa    -0.101557        -1.13830       -0.997677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43833527     iterations=     8 aa    -0.992888        0.947936         1.83565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58846491     iterations=    15 aa     0.378355         1.73310         2.08674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34418678     iterations=    17 aa     -1.20539       -0.419841         1.05010    
guidesymopt> BEST orientation guidesym value     -20.69188541     for aa      1.129036064       -0.2407851260        -1.984019233     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6228748     RMS=    0.7447508292E-02
guidesymcheck> mean and sd:         0.5121789441        0.3898624202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.5781173899        2.5781173899       -3.8010296884
guidesymcheck> mean and sd:         0.5261170451        0.3485104802 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.0245985        -121.9974331    
 Qu       5481 E=    -122.024598453152     steps=   83 RMS= 0.50861E-02 Markov E=    -121.622874799158     t=      340.9
guidesymopt> initial guidesym value for identity orientation=    -20.10008150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02055586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29798733     iterations=     6 aa     0.951426         2.67457         1.07466    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02055586     iterations=    13 aa      1.03401       -0.640609E-01    -1.73301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36309596     iterations=    14 aa    -0.622007        -2.51101        -1.79166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26664306     iterations=     8 aa     0.860829         1.63342       -0.795150    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02055586     iterations=    18 aa     -1.65113        -1.52363       -0.142030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65077634     iterations=    16 aa    -0.989361       -0.864515         2.51031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65077634     iterations=     8 aa      2.22101       -0.362372        0.573745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70340787     iterations=    10 aa    -0.655198         2.26042         1.18554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33370295     iterations=    11 aa     0.384445        0.734518         1.64030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65743511     iterations=     7 aa     0.995473         2.60745        0.392374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18882648     iterations=     9 aa     0.296614        -1.55819        0.667040    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36255780     iterations=     9 aa    -0.328763        -2.23982        -1.50139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78322690     iterations=    12 aa     0.552424       -0.791793       -0.344550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21022841     iterations=    18 aa    -0.334831        0.402602         2.11834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70340787     iterations=    15 aa     0.323244         2.15343        0.732914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26897359     iterations=    19 aa    -0.189612E-01     2.54989        0.305870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60450860     iterations=    10 aa      1.22126        0.792188        0.881160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60450860     iterations=    10 aa      1.10449        -1.06910        -1.32703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16881170     iterations=    10 aa     0.168108        0.227644        -1.08711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39597524     iterations=    16 aa    -0.885803       -0.133102E-01   -0.831451    
guidesymopt> BEST orientation guidesym value     -21.02055586     for aa     -1.651134460        -1.523632531       -0.1420295512     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0245985     RMS=    0.5086068170E-02
guidesymcheck> mean and sd:         0.4977325078        0.3867978384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7672211360        1.7672211360       -3.8552490714
guidesymcheck> mean and sd:         0.4762590589        0.3933284605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4226560381        4.1898771741       -3.8552490714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5482 E=    -121.617724149854     steps=  141 RMS= 0.74884E-02 Markov E=    -122.024598453152     t=      341.1
guidesymopt> initial guidesym value for identity orientation=    -19.99109783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78232694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01271176     iterations=    12 aa    -0.959905         1.41272         1.34570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21660964     iterations=     6 aa     -1.23523       -0.315933        0.845339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21660964     iterations=    18 aa    -0.319537         1.45468        -1.89449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54001669     iterations=    15 aa     -1.91965         2.01627         1.45476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58130974     iterations=    10 aa     -2.19227        -1.49294         1.31404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00052869     iterations=    13 aa    -0.883580       -0.929485       -0.930401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07645443     iterations=    10 aa      1.50569        0.521683E-01    0.376588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00052869     iterations=     6 aa     0.209137E-01    -1.23863        0.417719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29402626     iterations=     8 aa     0.411407        -1.20743         2.69047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01271176     iterations=    12 aa     -1.46436       -0.917366        -1.12860    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78232694     iterations=    16 aa     0.430399        -2.38373        0.899520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10897070     iterations=    12 aa     -1.28522        -1.27716       -0.398806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21611298     iterations=    11 aa     0.484241       -0.639315        -2.36259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39062892     iterations=     8 aa     -1.11649        0.297216        0.909340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89448070     iterations=     7 aa     -1.49977        0.332705        0.514330    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78232694     iterations=    16 aa     0.213518        0.903661        0.877843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00052869     iterations=    10 aa    -0.514884         1.90027        0.650512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38200961     iterations=    10 aa    -0.408746        -2.36074        -1.10891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99440104     iterations=    12 aa     0.145492         1.52636       -0.466243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54001669     iterations=    14 aa      1.46505         1.61395        0.823641E-01
guidesymopt> BEST orientation guidesym value     -20.78232694     for aa     0.4303989921        -2.383728818        0.8995195610     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6177241     RMS=    0.7488367155E-02
guidesymcheck> mean and sd:         0.5043521388        0.3859520460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.6677310286        1.6677310286       -3.8198898974
      15        1.7658425131        1.7658425131       -3.8707475758
guidesymcheck> suggest replacing atom       15 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5483 E=     -120.7094958088 steps=   63 RMS= 0.78751E-02                               t=      341.1
guidesymcheck> suggest replacing atom       23 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5484 E=     -119.2454405285 steps=   49 RMS= 0.70513E-02                               t=      341.2
guidesymcheck> mean and sd:         0.4894243176        0.3920278968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4521711221        4.2180136352       -2.9030607759
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5485 E=    -120.155774423278     steps=   94 RMS= 0.62963E-02 Markov E=    -121.617724149854     t=      341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5486 E=    -121.618075993931     steps=   82 RMS= 0.76340E-02 Markov E=    -121.617724149854     t=      341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5487 E=    -121.282696509361     steps=   53 RMS= 0.62072E-02 Markov E=    -121.618075993931     t=      341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5488 E=    -121.618149152509     steps=   66 RMS= 0.76294E-02 Markov E=    -121.618075993931     t=      341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.7753636        -121.7326002    
 Qu       5489 E=    -121.775363631297     steps=   80 RMS= 0.74760E-02 Markov E=    -121.618149152509     t=      341.4
guidesymopt> initial guidesym value for identity orientation=    -20.14306546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79446592    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99163585     iterations=    10 aa    -0.676957         2.14245       -0.595555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79108577     iterations=    12 aa      1.07955        0.142189         1.99477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99163585     iterations=     9 aa     -2.08426        0.750748        0.432626    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06913806     iterations=    10 aa    -0.307070        -2.26451        0.598559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32866756     iterations=    12 aa     -1.47632        -1.16252         2.34319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61773259     iterations=    16 aa     -1.78008        -2.12053        -1.43070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61773259     iterations=     9 aa    -0.322084        0.941374       -0.948666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35574756     iterations=    16 aa      1.53493       -0.355764        0.149125E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03520544     iterations=     5 aa    -0.661224        0.248934         1.81237    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06913806     iterations=    13 aa     0.537607E-01    -2.33048        0.758521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35574756     iterations=     9 aa     0.941898        -1.42072        -1.16455    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06913806     iterations=     8 aa     0.791730        0.506393       -0.582195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32313252     iterations=    10 aa     -1.88568        -1.58101        0.510185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61773259     iterations=    14 aa     0.540125         1.13079        -2.32968    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10483590     iterations=     8 aa      1.23976         1.35571        0.988446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27127744     iterations=    12 aa      1.34558         1.45955       -0.668337    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06913806     iterations=     9 aa     0.554983        -2.34628        0.956711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27127744     iterations=     8 aa    -0.474908         1.92200        0.638680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79108577     iterations=    20 aa     -2.40638        0.200174        0.891006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79446592     iterations=     9 aa     0.235193         2.30511        0.755558    
guidesymopt> BEST orientation guidesym value     -21.06913806     for aa     0.7917299342        0.5063934635       -0.5821954326     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7753636     RMS=    0.7475999770E-02
guidesymcheck> mean and sd:         0.4575767943        0.3653269621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0632373725        2.0632373725       -3.8731564448
guidesymcheck> mean and sd:         0.4789295607        0.3598197625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6634337473        3.7266711199       -3.8731564448
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5490 E=    -118.101035283021     steps=   92 RMS= 0.52969E-02 Markov E=    -121.775363631297     t=      341.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5491 E=    -119.659577501318     steps=   87 RMS= 0.67721E-02 Markov E=    -121.775363631297     t=      341.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5492 E=    -121.103359789240     steps=  125 RMS= 0.73943E-02 Markov E=    -121.775363631297     t=      341.6
guidesymopt> initial guidesym value for identity orientation=    -20.03970528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15873616    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30784387     iterations=    11 aa    -0.213570        -2.78660       -0.950068E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75520332     iterations=    17 aa     -1.04190        0.857483        -2.93992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10410903     iterations=     6 aa     -2.04440       -0.967436E-01   -0.161766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58326679     iterations=     8 aa     0.356717        0.635844        0.442548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67424797     iterations=    15 aa      1.13088       -0.346045        -2.21705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22201427     iterations=    16 aa    -0.708438       -0.425230         1.73707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24713164     iterations=     7 aa     0.257053        -1.22402        0.755228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27860685     iterations=    11 aa    -0.833927       -0.302280         1.71894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24713164     iterations=     8 aa    -0.586124         1.90190        0.694901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24713164     iterations=     8 aa     -1.13165         1.74436         1.04018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18986448     iterations=    25 aa      1.09452         1.31274        -1.09959    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75520332     iterations=     9 aa      1.16447       -0.726869         2.98527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27860685     iterations=    17 aa     0.764601        -2.34843       -0.643157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67424797     iterations=    28 aa    -0.251914         1.02361         1.63846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32801855     iterations=    14 aa     -1.03658         1.26007        -2.26384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67424797     iterations=    12 aa     -2.30431       -0.408117       -0.794463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27860685     iterations=    14 aa      2.06965        -1.15062        0.538341E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15873616     iterations=    21 aa     -3.10409       -0.364594        0.147872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67424797     iterations=    14 aa     0.585922        0.719992       -0.612138E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47031920     iterations=     8 aa     -1.21125       -0.653685         1.31527    
guidesymopt> BEST orientation guidesym value     -20.75520332     for aa     -1.041897371        0.8574826665        -2.939924056     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1033598     RMS=    0.7394301369E-02
guidesymcheck> mean and sd:         0.4807228841        0.3606261322 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6858771480        1.6858771480       -3.7409496711
guidesymcheck> mean and sd:         0.4609480105        0.3450260676 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.5104329881        2.4088395283       -3.9838108682
      23        1.5112234507        3.1971005988       -3.7409496711
guidesymcheck> suggest replacing atom       23 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5493 E=     -120.9909952665 steps=   95 RMS= 0.61431E-02                               t=      341.7
guidesymcheck> suggest replacing atom       27 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5494 E=     -120.9978485406 steps=  117 RMS= 0.55576E-02                               t=      341.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5495 E=    -120.540975216930     steps=  114 RMS= 0.66962E-02 Markov E=    -121.103359789240     t=      341.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5496 E=    -120.811761391949     steps=   97 RMS= 0.74879E-02 Markov E=    -121.103359789240     t=      341.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5497 E=    -118.646827672353     steps=   94 RMS= 0.66090E-02 Markov E=    -121.103359789240     t=      341.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5498 E=    -118.638603126902     steps=   90 RMS= 0.69373E-02 Markov E=    -121.103359789240     t=      342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5499 E=    -120.261712553903     steps=   69 RMS= 0.79834E-02 Markov E=    -121.103359789240     t=      342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5500 E=    -119.823886174653     steps=  116 RMS= 0.59408E-02 Markov E=    -121.103359789240     t=      342.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5501 E=    -120.519078382650     steps=   73 RMS= 0.63595E-02 Markov E=    -121.103359789240     t=      342.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5502 E=    -121.113769205980     steps=   63 RMS= 0.72147E-02 Markov E=    -121.103359789240     t=      342.2
guidesymopt> initial guidesym value for identity orientation=    -19.98462961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25138353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39753007     iterations=    12 aa      1.40711       -0.470352       -0.354982    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53762172     iterations=    10 aa      1.00563        -1.79009       -0.273210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50174427     iterations=    11 aa     0.605712       -0.792460       -0.385933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25138353     iterations=     9 aa    -0.100992E-01    0.392616       -0.407406    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53762172     iterations=    15 aa      1.65626        -1.21172        0.260156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50444544     iterations=     8 aa      1.55104         1.51091        0.936877E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27309372     iterations=    11 aa     0.751428        -2.66311         1.69875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39753007     iterations=    17 aa     -1.58632       -0.681007        0.763640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26349383     iterations=     9 aa    -0.675791        -1.27558        -1.94113    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22136799     iterations=    12 aa      1.69838         1.15221       -0.996656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29801769     iterations=    21 aa     -2.19471        0.370372         1.12981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19652293     iterations=    11 aa    -0.351750       -0.203231       -0.646615E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63716822     iterations=    14 aa     -1.02172        0.109230        -1.91024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39753007     iterations=    19 aa    -0.999879        -1.72073         1.64681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26585414     iterations=    16 aa     0.111370        0.991572         2.65999    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65534955     iterations=    11 aa     -1.84188         1.33414        0.358402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53762172     iterations=    15 aa      1.20501        -1.65166       -0.125636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50444544     iterations=    11 aa     0.830469        -1.15450         2.66736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50444544     iterations=    15 aa     -1.06384        0.695658        -2.28215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63716822     iterations=     9 aa      2.21176        0.797608       -0.592098    
guidesymopt> BEST orientation guidesym value     -20.65534955     for aa     -1.841877527         1.334144955        0.3584022508     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1137692     RMS=    0.7214700471E-02
guidesymcheck> mean and sd:         0.4470404786        0.2826017607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5406903960        1.5406903960       -3.7761504190
guidesymcheck> mean and sd:         0.4549611329        0.2579301251 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5503 E=    -120.852924699631     steps=   68 RMS= 0.69231E-02 Markov E=    -121.113769205980     t=      342.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5504 E=    -120.086053684400     steps=  118 RMS= 0.76732E-02 Markov E=    -121.113769205980     t=      342.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5505 E=    -120.501844914354     steps=  145 RMS= 0.62396E-02 Markov E=    -121.113769205980     t=      342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5506 E=    -120.554196826439     steps=  131 RMS= 0.73062E-02 Markov E=    -121.113769205980     t=      342.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5507 E=    -120.777413979793     steps=   95 RMS= 0.72305E-02 Markov E=    -121.113769205980     t=      342.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5508 E=    -119.033802201196     steps=   70 RMS= 0.72696E-02 Markov E=    -121.113769205980     t=      342.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5509 E=    -120.556037127624     steps=  118 RMS= 0.76874E-02 Markov E=    -121.113769205980     t=      342.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5510 E=    -121.072135763244     steps=   60 RMS= 0.72064E-02 Markov E=    -121.113769205980     t=      342.7
guidesymopt> initial guidesym value for identity orientation=    -20.00489690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39161891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26206193     iterations=    12 aa     -1.48589        -1.45625       -0.662785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32708769     iterations=     9 aa    -0.907287        0.528019        -1.71429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09158780     iterations=    11 aa     -1.59297       -0.280960        -1.51632    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39161891     iterations=    10 aa      2.71797        0.344320       -0.830251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32708769     iterations=    12 aa    -0.945855        0.263267        -1.24946    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88341133     iterations=    14 aa     -1.49404         2.19147         1.17359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14884089     iterations=    13 aa     -1.43887        -1.47901         1.87155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33882370     iterations=    10 aa     -1.61096        -2.39225         1.02729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09158780     iterations=     9 aa      1.12594         1.31711       -0.372960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17791231     iterations=    15 aa     0.387639         1.50993       -0.617469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28207604     iterations=     7 aa      2.47491        -1.71775       -0.581447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41660543     iterations=    11 aa      1.09685       -0.222758        -2.08127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45669196     iterations=     7 aa     0.553639        -2.59421        0.870672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07134356     iterations=     9 aa     0.134039        0.431566       -0.241138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45669196     iterations=     8 aa     0.750115        0.121376        -1.07893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44663790     iterations=    15 aa    -0.902844        0.648932        0.418319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44663790     iterations=    10 aa     0.218274         1.22796        -1.57612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45669196     iterations=    12 aa     -2.08891        -1.23684       -0.173940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34512425     iterations=    12 aa      1.13409        0.189501E-02   -0.283322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27010712     iterations=     9 aa    -0.910738        -1.40411        -1.68021    
guidesymopt> BEST orientation guidesym value     -20.88341133     for aa     -1.494044739         2.191474977         1.173589069     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0721358     RMS=    0.7206366157E-02
guidesymcheck> mean and sd:         0.4767353914        0.4606265370 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.0061264385        2.0061264385       -3.5028661977
      62        2.6020853468        2.6020853468       -3.7089572188
guidesymcheck> suggest replacing atom       62 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5511 E=     -121.0714176920 steps=   40 RMS= 0.68420E-02                               t=      342.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5512 E=     -120.4973910652 steps=  127 RMS= 0.75770E-02                               t=      342.8
guidesymcheck> mean and sd:         0.4715984965        0.4094132083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.3826247881        2.4392773258       -2.8515667074
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5513 E=    -120.824207188172     steps=  167 RMS= 0.70225E-02 Markov E=    -121.072135763244     t=      342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5514 E=    -120.327216023614     steps=   90 RMS= 0.64397E-02 Markov E=    -121.072135763244     t=      342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5515 E=    -120.774504477509     steps=   66 RMS= 0.72792E-02 Markov E=    -121.072135763244     t=      343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5516 E=    -120.203133661517     steps=  102 RMS= 0.68318E-02 Markov E=    -121.072135763244     t=      343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5517 E=    -121.491006916312     steps=   68 RMS= 0.76751E-02 Markov E=    -121.072135763244     t=      343.1
guidesymopt> initial guidesym value for identity orientation=    -19.76993199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41518378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06646084     iterations=    10 aa     0.591491         1.69915       -0.295525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26578908     iterations=    15 aa    -0.133543       -0.670863        -1.64758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31739663     iterations=     9 aa     0.496482         1.21103         1.08286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40151345     iterations=    19 aa     0.193043         1.17424        -1.53311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06646084     iterations=     9 aa     -1.47652       -0.601485        -1.72920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35878454     iterations=     7 aa     -2.21131         1.34653         1.00353    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41518378     iterations=     9 aa     -2.18471         1.30839        -1.37903    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31739663     iterations=    13 aa    -0.269903         1.51106         2.01149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40202087     iterations=    10 aa     0.328746        0.938127         1.14413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13251958     iterations=    10 aa    -0.628766        -1.96688        -1.95483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40582295     iterations=    13 aa      1.41720       -0.466406       -0.230806    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72580217     iterations=     9 aa     -1.03484        0.614420        -2.46494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31739663     iterations=    14 aa    -0.641670        -1.91674        0.916035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42664133     iterations=     5 aa    -0.500719        -1.22912        -2.24317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06664763     iterations=    12 aa     -1.36703         1.15865        0.546401    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72580217     iterations=    11 aa     -1.44477         2.23904         1.23272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01394626     iterations=    24 aa    -0.165750        0.370277        0.310883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07973765     iterations=    10 aa     0.466189       -0.534722E-02   -0.509788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06939270     iterations=     7 aa     -1.56355       -0.347181        -1.43266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37800946     iterations=     8 aa     0.760884        0.926075        -2.36434    
guidesymopt> BEST orientation guidesym value     -20.72580217     for aa     -1.034838365        0.6144200589        -2.464939530     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4910069     RMS=    0.7675075484E-02
guidesymcheck> mean and sd:         0.4433044023        0.3418722898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7432865775        1.7432865775       -3.5019271884
guidesymcheck> mean and sd:         0.4693464890        0.4326501457 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.6211574228        3.8561346021       -3.7249385780
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5518 E=    -120.689302383772     steps=   90 RMS= 0.79038E-02 Markov E=    -121.491006916312     t=      343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5519 E=    -119.935035140224     steps=  180 RMS= 0.74887E-02 Markov E=    -121.491006916312     t=      343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5520 E=    -120.796786496815     steps=   90 RMS= 0.70313E-02 Markov E=    -121.491006916312     t=      343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5521 E=    -120.563665552381     steps=   99 RMS= 0.72532E-02 Markov E=    -121.491006916312     t=      343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5522 E=    -119.969925115074     steps=   94 RMS= 0.65123E-02 Markov E=    -121.491006916312     t=      343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5523 E=    -120.071707946830     steps=   77 RMS= 0.71957E-02 Markov E=    -121.491006916312     t=      343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5524 E=    -119.666376210595     steps=  108 RMS= 0.46803E-02 Markov E=    -121.491006916312     t=      343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5525 E=    -121.029218597938     steps=   87 RMS= 0.79005E-02 Markov E=    -121.491006916312     t=      343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5526 E=    -119.337555037059     steps=  111 RMS= 0.67766E-02 Markov E=    -121.491006916312     t=      343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5527 E=    -120.012546245222     steps=  134 RMS= 0.59023E-02 Markov E=    -121.491006916312     t=      343.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5528 E=    -121.083799818262     steps=   75 RMS= 0.76996E-02 Markov E=    -121.491006916312     t=      343.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5529 E=    -119.984261553060     steps=  125 RMS= 0.62889E-02 Markov E=    -121.491006916312     t=      343.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5530 E=    -120.298306827475     steps=   81 RMS= 0.75414E-02 Markov E=    -121.491006916312     t=      343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5531 E=    -121.078368951314     steps=   74 RMS= 0.76800E-02 Markov E=    -121.491006916312     t=      343.9
guidesymopt> initial guidesym value for identity orientation=    -19.77980785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29104782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09273923     iterations=    13 aa     -1.92751       -0.607908E-01    -1.59057    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36455651     iterations=     8 aa     -1.17753       -0.311327         1.62659    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62032418     iterations=     9 aa     -1.04393        0.985036E-01    -1.63361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41483121     iterations=    17 aa    -0.391898        -2.23020        -1.00939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41483121     iterations=    17 aa      1.87223         2.16790         1.64924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27000406     iterations=    14 aa     0.657021       -0.663559         1.63722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15800303     iterations=     9 aa     0.335804       -0.616354        -1.26306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11207253     iterations=     8 aa     -1.92575        0.866447         1.61514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33204019     iterations=    10 aa     0.933825         2.12554        0.762110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38206890     iterations=     8 aa    -0.147656        0.987711        -2.24601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29104782     iterations=    12 aa    -0.544608        0.668879       -0.256033    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65072715     iterations=    17 aa      1.07144        0.330525         2.56108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38206890     iterations=     9 aa      1.31348        -2.11686       -0.735143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05724876     iterations=    13 aa    -0.226259        0.340427        0.533222    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65072715     iterations=    14 aa      1.08540        0.433449         2.70187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33484593     iterations=    11 aa      1.20216       -0.988747        -2.06538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38206890     iterations=     9 aa    -0.582699        0.587319        -1.07154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37279476     iterations=    18 aa     -1.56589        0.474750       -0.150281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62032418     iterations=    10 aa     -1.04187        0.879237E-01    -1.61577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09273923     iterations=    11 aa     -1.06224         1.42221         1.69256    
guidesymopt> BEST orientation guidesym value     -20.65072715     for aa      1.071443881        0.3305248675         2.561076830     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0783690     RMS=    0.7680027723E-02
guidesymcheck> mean and sd:         0.4940318158        0.4106199490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0907840957        2.0907840957       -3.3036669845
guidesymcheck> mean and sd:         0.4546282469        0.3473877972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8428962699        3.9336803656       -3.3036669845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5532 E=    -120.136003816073     steps=  113 RMS= 0.62930E-02 Markov E=    -121.078368951314     t=      344.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5533 E=    -120.404600591746     steps=  126 RMS= 0.73643E-02 Markov E=    -121.078368951314     t=      344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5534 E=    -119.915164070393     steps=   76 RMS= 0.64002E-02 Markov E=    -121.078368951314     t=      344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5535 E=    -121.078697517203     steps=   63 RMS= 0.73870E-02 Markov E=    -121.078368951314     t=      344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5536 E=    -119.823542827874     steps=   95 RMS= 0.74644E-02 Markov E=    -121.078697517203     t=      344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5537 E=    -121.077460697641     steps=   58 RMS= 0.75615E-02 Markov E=    -121.078697517203     t=      344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5538 E=    -121.078152138901     steps=   83 RMS= 0.79149E-02 Markov E=    -121.077460697641     t=      344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5539 E=    -120.653736534650     steps=  138 RMS= 0.69189E-02 Markov E=    -121.078152138901     t=      344.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5540 E=    -120.219774252233     steps=  118 RMS= 0.69214E-02 Markov E=    -121.078152138901     t=      344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5541 E=    -121.078967928540     steps=   59 RMS= 0.62426E-02 Markov E=    -121.078152138901     t=      344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5542 E=    -121.079040546980     steps=   66 RMS= 0.78031E-02 Markov E=    -121.078967928540     t=      344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5543 E=    -118.891736091693     steps=   63 RMS= 0.74993E-02 Markov E=    -121.079040546980     t=      344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5544 E=    -121.078947407804     steps=   88 RMS= 0.63525E-02 Markov E=    -121.079040546980     t=      344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5545 E=    -120.477347394051     steps=  108 RMS= 0.53868E-02 Markov E=    -121.078947407804     t=      344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5546 E=    -119.260575806233     steps=   81 RMS= 0.77344E-02 Markov E=    -121.078947407804     t=      344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5547 E=    -121.039691699755     steps=   78 RMS= 0.77340E-02 Markov E=    -121.078947407804     t=      344.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5548 E=    -119.556566250207     steps=   59 RMS= 0.77886E-02 Markov E=    -121.078947407804     t=      344.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5549 E=    -120.141903860844     steps=  117 RMS= 0.75401E-02 Markov E=    -121.078947407804     t=      344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5550 E=    -120.243802635229     steps=   84 RMS= 0.73277E-02 Markov E=    -121.078947407804     t=      344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5551 E=    -121.045954693121     steps=  111 RMS= 0.74434E-02 Markov E=    -121.078947407804     t=      345.0
guidesymopt> initial guidesym value for identity orientation=    -19.82253781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79168389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06047540     iterations=     7 aa     0.443764        -2.14815        -2.09609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22940871     iterations=    16 aa      1.99034        -1.98101         1.98798    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09964489     iterations=    11 aa      1.20408        -1.10206       -0.345002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43514296     iterations=    14 aa     0.779949        -1.95379       -0.392362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44470447     iterations=    12 aa    -0.334476        0.824970       -0.458027    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79168389     iterations=    12 aa    -0.169027       -0.973088         1.15339    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79168389     iterations=    17 aa     -1.05334        0.161887        -1.70194    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79168389     iterations=    14 aa    -0.949169       -0.217474        -1.01482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17500624     iterations=    11 aa     0.775738        -1.05193       -0.868349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28090426     iterations=    27 aa    -0.855760        -1.17782        -1.95551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39069444     iterations=    16 aa    -0.692471       -0.486996         1.46368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02053836     iterations=     7 aa      1.86664        0.431000        -1.07683    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34947374     iterations=    10 aa    -0.628414        -2.15035       -0.879202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09391432     iterations=    15 aa     -1.27453        0.747110         1.30915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30453496     iterations=     9 aa    -0.847878E-01    -1.93414        -2.17250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71714443     iterations=    10 aa     -1.89295         1.31923        0.427743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21720026     iterations=    11 aa     -3.16464        0.807612        0.762336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46301489     iterations=    21 aa     -2.23203       -0.927694E-01   -0.608514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71435563     iterations=    11 aa    -0.209527        -1.06730        -1.51981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12527568     iterations=    11 aa     0.233989        -1.95939        0.473595    
guidesymopt> BEST orientation guidesym value     -20.79168389     for aa    -0.9491692005       -0.2174738807        -1.014818864     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0459547     RMS=    0.7443401147E-02
guidesymcheck> mean and sd:         0.4189052579        0.2936389719 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4650372234        0.4085456549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.4919152265        2.9107240876       -3.7170273146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5552 E=    -121.078757712421     steps=   70 RMS= 0.61662E-02 Markov E=    -121.045954693121     t=      345.1
guidesymopt> initial guidesym value for identity orientation=    -19.80558243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56913399    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08191327     iterations=    11 aa      2.07830       -0.415294         1.56795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41274033     iterations=     9 aa     -1.50891       -0.976962         1.21020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04735961     iterations=    13 aa      2.32723         1.82203       -0.441359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49078617     iterations=    14 aa      2.15953       -0.263767        0.816854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38240839     iterations=     7 aa     -1.81288         1.20644        -1.47924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21160228     iterations=    12 aa     -2.31672       -0.570816        0.852747E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50606657     iterations=    11 aa     -2.25359        0.343069        -1.05397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34400244     iterations=    10 aa     -1.48563         1.51248       -0.179232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13979465     iterations=    12 aa     -1.02209         1.32760         1.40234    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92609540     iterations=    12 aa     0.558834         2.19709        0.603377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21122674     iterations=     7 aa    -0.534366        -2.69442        0.603390    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76774088     iterations=    12 aa     -2.45132       -0.708598         1.21686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52006899     iterations=    10 aa      2.45232        0.110949        0.976581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76774088     iterations=    10 aa    -0.483634        -1.02524        -1.96212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04073904     iterations=     9 aa     -2.09551         1.48863         1.11935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50606657     iterations=    15 aa    -0.927989        -1.89669        0.431302    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92609540     iterations=    13 aa      1.12045         1.91044        0.298879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52006899     iterations=    19 aa      2.16257       -0.816161        0.594033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50606657     iterations=    16 aa      1.20827       -0.368048        -1.87688    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49078617     iterations=     9 aa    -0.194666E-01    -2.20889       -0.922548    
guidesymopt> BEST orientation guidesym value     -20.92609540     for aa     0.5588343401         2.197094050        0.6033772547     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0787577     RMS=    0.6166212318E-02
guidesymcheck> mean and sd:         0.4372060072        0.3845129481 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6683485426        1.6683485426       -3.7457760860
      42        1.7653616768        1.7653616768       -3.5566977679
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5553 E=     -121.0781477452 steps=   45 RMS= 0.77216E-02                               t=      345.1
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5554 E=     -119.7133234460 steps=   85 RMS= 0.67920E-02                               t=      345.2
guidesymcheck> mean and sd:         0.4045401505        0.3149391492 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5555 E=    -119.670998312762     steps=   84 RMS= 0.45386E-02 Markov E=    -121.078757712421     t=      345.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5556 E=    -119.646291631070     steps=  145 RMS= 0.70976E-02 Markov E=    -121.078757712421     t=      345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5557 E=    -119.681722170717     steps=   73 RMS= 0.79613E-02 Markov E=    -121.078757712421     t=      345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5558 E=    -119.063527302344     steps=  127 RMS= 0.71518E-02 Markov E=    -121.078757712421     t=      345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5559 E=    -121.078612429648     steps=   64 RMS= 0.78225E-02 Markov E=    -121.078757712421     t=      345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5560 E=    -121.078241389888     steps=  111 RMS= 0.74793E-02 Markov E=    -121.078612429648     t=      345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5561 E=    -120.091635957289     steps=  102 RMS= 0.74655E-02 Markov E=    -121.078241389888     t=      345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5562 E=    -121.078968505756     steps=   86 RMS= 0.50255E-02 Markov E=    -121.078241389888     t=      345.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5563 E=    -121.408936889481     steps=   69 RMS= 0.60923E-02 Markov E=    -121.078968505756     t=      345.7
guidesymopt> initial guidesym value for identity orientation=    -19.79147837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32115202    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58243232     iterations=    15 aa    -0.912329       -0.739619         2.55829    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84392331     iterations=    10 aa      2.38135       -0.437281        -1.04083    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84392331     iterations=     6 aa    -0.257414       -0.952916        0.916799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58132012     iterations=    13 aa     0.963991       -0.498962        -2.25411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58132012     iterations=     9 aa     -1.39944        -1.82442        0.181565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58132012     iterations=    19 aa     -2.43148        0.661882       -0.962453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05769802     iterations=    14 aa     0.263986       -0.269620        0.781186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58132012     iterations=     9 aa    -0.363887         1.00343         2.18159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05380599     iterations=     9 aa     -1.32571        0.502085        0.676380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09808441     iterations=    15 aa    -0.375434        0.332214        0.304541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03903584     iterations=    13 aa     -2.04713        0.721345         1.76988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32115202     iterations=     9 aa    -0.704425        0.297406       -0.455201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30960173     iterations=     6 aa      2.20072       -0.779491E-01    0.878663    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84392331     iterations=    11 aa      2.36211       -0.136570       -0.927062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30960173     iterations=    13 aa      1.96712       -0.765934        0.491357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05769802     iterations=    10 aa     0.484676        0.352958E-01     2.49132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01252005     iterations=     6 aa    -0.803349         1.44014        0.558638    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84392331     iterations=    15 aa    -0.894994       -0.384232       -0.744879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01415614     iterations=     8 aa    -0.698048         1.16911         1.44051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10628723     iterations=    12 aa    -0.221481        -1.87884       -0.328515    
guidesymopt> BEST orientation guidesym value     -20.84392331     for aa      2.381354902       -0.4372805152        -1.040834229     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4089369     RMS=    0.6092267422E-02
guidesymcheck> mean and sd:         0.4552775842        0.4138042332 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7014002269        1.7014002269       -3.7446512147
      42        1.8867345758        1.8867345758       -3.4895477138
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5564 E=     -120.3347956932 steps=   56 RMS= 0.76114E-02                               t=      345.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5565 E=     -119.5280441650 steps=  118 RMS= 0.77625E-02                               t=      345.9
guidesymcheck> mean and sd:         0.3997179483        0.2929579396 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5566 E=    -119.744880119154     steps=   62 RMS= 0.79722E-02 Markov E=    -121.408936889481     t=      345.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5567 E=    -121.408517181709     steps=   59 RMS= 0.68372E-02 Markov E=    -121.408936889481     t=      345.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5568 E=    -120.145353861878     steps=  172 RMS= 0.66451E-02 Markov E=    -121.408517181709     t=      346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5569 E=    -120.061445798121     steps=   73 RMS= 0.74615E-02 Markov E=    -121.408517181709     t=      346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5570 E=    -120.398034254595     steps=   87 RMS= 0.71177E-02 Markov E=    -121.408517181709     t=      346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5571 E=    -118.466562807068     steps=  126 RMS= 0.75644E-02 Markov E=    -121.408517181709     t=      346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5572 E=    -120.531922238790     steps=   95 RMS= 0.77801E-02 Markov E=    -121.408517181709     t=      346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5573 E=    -119.831821332529     steps=   81 RMS= 0.57185E-02 Markov E=    -121.408517181709     t=      346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5574 E=    -120.727128978455     steps=  127 RMS= 0.67924E-02 Markov E=    -121.408517181709     t=      346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5575 E=    -121.408848802919     steps=   85 RMS= 0.76174E-02 Markov E=    -121.408517181709     t=      346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5576 E=    -121.120117006333     steps=  139 RMS= 0.64751E-02 Markov E=    -121.408848802919     t=      346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5577 E=    -120.020029695156     steps=   95 RMS= 0.72091E-02 Markov E=    -121.408848802919     t=      346.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5578 E=    -120.473438556375     steps=   76 RMS= 0.54570E-02 Markov E=    -121.408848802919     t=      346.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5579 E=    -120.206192989165     steps=   94 RMS= 0.72981E-02 Markov E=    -121.408848802919     t=      346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5580 E=    -119.601540447832     steps=  101 RMS= 0.72393E-02 Markov E=    -121.408848802919     t=      346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5581 E=    -120.528389401526     steps=   86 RMS= 0.70526E-02 Markov E=    -121.408848802919     t=      346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5582 E=    -120.486978053652     steps=   79 RMS= 0.69515E-02 Markov E=    -121.408848802919     t=      346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5583 E=    -120.225042441386     steps=   96 RMS= 0.76369E-02 Markov E=    -121.408848802919     t=      346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5584 E=    -120.614187849799     steps=   97 RMS= 0.51453E-02 Markov E=    -121.408848802919     t=      346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5585 E=    -121.409081667742     steps=  135 RMS= 0.74360E-02 Markov E=    -121.408848802919     t=      347.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5586 E=    -121.407913784264     steps=   72 RMS= 0.78144E-02 Markov E=    -121.409081667742     t=      347.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5587 E=    -121.408903096088     steps=   65 RMS= 0.70560E-02 Markov E=    -121.407913784264     t=      347.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5588 E=    -120.458217195842     steps=  131 RMS= 0.76717E-02 Markov E=    -121.408903096088     t=      347.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5589 E=    -121.407976481963     steps=   75 RMS= 0.70146E-02 Markov E=    -121.408903096088     t=      347.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5590 E=    -119.922000425066     steps=   62 RMS= 0.60934E-02 Markov E=    -121.407976481963     t=      347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5591 E=    -119.634593851012     steps=   85 RMS= 0.71081E-02 Markov E=    -121.407976481963     t=      347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5592 E=    -120.389465611320     steps=   85 RMS= 0.49412E-02 Markov E=    -121.407976481963     t=      347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5593 E=    -120.067597604336     steps=   85 RMS= 0.63438E-02 Markov E=    -121.407976481963     t=      347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5594 E=    -120.178822607396     steps=   74 RMS= 0.54952E-02 Markov E=    -121.407976481963     t=      347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5595 E=    -120.563713922155     steps=  103 RMS= 0.67599E-02 Markov E=    -121.407976481963     t=      347.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5596 E=    -120.617574849910     steps=   77 RMS= 0.62917E-02 Markov E=    -121.407976481963     t=      347.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5597 E=    -120.119616099043     steps=   92 RMS= 0.59489E-02 Markov E=    -121.407976481963     t=      347.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5598 E=    -121.408900130473     steps=   95 RMS= 0.72893E-02 Markov E=    -121.407976481963     t=      347.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5599 E=    -120.521051764114     steps=  118 RMS= 0.69815E-02 Markov E=    -121.408900130473     t=      347.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5600 E=    -121.043295576729     steps=   79 RMS= 0.58808E-02 Markov E=    -121.408900130473     t=      347.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5601 E=    -121.407868256944     steps=   78 RMS= 0.75675E-02 Markov E=    -121.408900130473     t=      347.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5602 E=    -120.437182928218     steps=   92 RMS= 0.77421E-02 Markov E=    -121.407868256944     t=      347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5603 E=    -120.569914459044     steps=   77 RMS= 0.73151E-02 Markov E=    -121.407868256944     t=      347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5604 E=    -121.409147788520     steps=   54 RMS= 0.57659E-02 Markov E=    -121.407868256944     t=      347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5605 E=    -118.802954572005     steps=   92 RMS= 0.62225E-02 Markov E=    -121.409147788520     t=      348.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5606 E=    -120.564238091149     steps=  133 RMS= 0.73699E-02 Markov E=    -121.409147788520     t=      348.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5607 E=    -119.527071764836     steps=   98 RMS= 0.69624E-02 Markov E=    -121.409147788520     t=      348.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5608 E=    -121.151368856023     steps=  134 RMS= 0.65907E-02 Markov E=    -121.409147788520     t=      348.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5609 E=    -121.408916418293     steps=   73 RMS= 0.55476E-02 Markov E=    -121.409147788520     t=      348.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5610 E=    -119.412233270078     steps=  141 RMS= 0.72359E-02 Markov E=    -121.408916418293     t=      348.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5611 E=    -121.408806917125     steps=   84 RMS= 0.77128E-02 Markov E=    -121.408916418293     t=      348.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5612 E=    -121.486374512033     steps=  122 RMS= 0.62680E-02 Markov E=    -121.408806917125     t=      348.4
guidesymopt> initial guidesym value for identity orientation=    -19.80688066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75263468    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75263468     iterations=    17 aa    -0.473742       -0.834207        0.452286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98700557     iterations=     5 aa     0.355031         1.70519        0.343180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60829762     iterations=    25 aa     0.604149         2.33975       -0.945030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60829762     iterations=    13 aa     -1.23922         1.84882       -0.783614E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33065653     iterations=    16 aa      2.05003        -1.27480       -0.377508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02214183     iterations=    20 aa      1.70313       -0.267471       -0.471997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07156914     iterations=     8 aa    -0.642967         1.60327         2.28555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12988096     iterations=    11 aa    -0.857513         1.01899         1.94484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53355801     iterations=    14 aa     -2.20531       -0.785806       -0.427337    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75263468     iterations=     8 aa     -2.03161         1.92193         1.43888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60829762     iterations=    14 aa    -0.210261         2.28822       -0.612297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02214183     iterations=    24 aa      1.68129       -0.458742       -0.634515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98700557     iterations=     7 aa     -1.50491       -0.437798        -1.38003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53355801     iterations=    16 aa     -2.29560       -0.558975       -0.528277    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06633838     iterations=    13 aa     0.619926       -0.576179        -1.73089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55795840     iterations=    22 aa    -0.948083         2.16515       -0.210719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09357826     iterations=     5 aa      1.38894       -0.869487E-01    0.157429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60829762     iterations=    11 aa     0.898426       -0.341759         1.01027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50444262     iterations=    10 aa      2.24068        0.602515         1.20770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53355801     iterations=    11 aa     -1.81259        -1.42303       -0.100854    
guidesymopt> BEST orientation guidesym value     -20.75263468     for aa     -2.031610636         1.921927669         1.438876680     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4863745     RMS=    0.6267973798E-02
guidesymcheck> mean and sd:         0.4544079939        0.3933094603 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      20        1.6548419680        1.6548419680       -3.2057476239
      62        1.6659809605        1.6659809605       -3.6443210331
      42        1.7351456895        1.7351456895       -3.4664324089
guidesymcheck> suggest replacing atom       42 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5613 E=     -120.1463064704 steps=   66 RMS= 0.77817E-02                               t=      348.5
guidesymcheck> suggest replacing atom       20 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5614 E=     -119.7514038151 steps=   78 RMS= 0.64372E-02                               t=      348.6
guidesymcheck> mean and sd:         0.4043802697        0.2887141108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.3078253550        2.9626673230       -2.8456640007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5615 E=    -118.900760698830     steps=   71 RMS= 0.65046E-02 Markov E=    -121.486374512033     t=      348.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5616 E=    -121.078364935690     steps=  165 RMS= 0.63354E-02 Markov E=    -121.486374512033     t=      348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5617 E=    -120.527215120785     steps=  105 RMS= 0.66832E-02 Markov E=    -121.486374512033     t=      348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5618 E=    -121.491928511646     steps=   65 RMS= 0.49199E-02 Markov E=    -121.486374512033     t=      348.8
guidesymopt> initial guidesym value for identity orientation=    -19.75478370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83036434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41084013     iterations=    10 aa    -0.961130       -0.597494         2.36471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17825789     iterations=    13 aa    -0.955728         2.88262       -0.532290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56976747     iterations=    35 aa      1.02700         2.27223        -1.08992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92412853     iterations=    11 aa      1.17141        -1.63558        -1.56254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41693582     iterations=    13 aa    -0.892036        0.325196        0.947825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38981531     iterations=    12 aa     0.722538        -2.55295       -0.974178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61297409     iterations=    25 aa     0.907487        0.987184E-01    -1.19359    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83036434     iterations=    12 aa    -0.649886       -0.695278        0.323990E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83036434     iterations=    19 aa     0.686347         2.12943        0.509170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41693582     iterations=    16 aa    -0.673209        0.616805        0.221002    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83036434     iterations=    13 aa    -0.413017       -0.875341        0.605678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58749855     iterations=     7 aa      1.19956       -0.323441        -1.83996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58749855     iterations=    16 aa     -1.13500        -1.77154        0.281641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26007851     iterations=     8 aa     0.842659        -2.19355         1.71830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98180914     iterations=     9 aa    -0.431674         1.46792        0.485264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97547728     iterations=    14 aa     -1.53597        0.542796         1.78898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14451396     iterations=     6 aa    -0.978316        0.381836        0.338377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92412853     iterations=    11 aa      1.71863       -0.156142       -0.369369    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83036434     iterations=     9 aa      1.64657         1.44604       -0.913032E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36576407     iterations=    15 aa      1.21607        -1.68614       -0.188305    
guidesymopt> BEST orientation guidesym value     -20.83036434     for aa    -0.4130165628       -0.8753408438        0.6056780356     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4919285     RMS=    0.4919944467E-02
guidesymcheck> mean and sd:         0.3923652861        0.2827735573 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4487780148        0.4060481157 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6794860190        2.7341528615       -3.2050657749
      42        1.8421307848        2.7332540793       -3.4961984888
guidesymcheck> suggest replacing atom       42 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5619 E=     -120.6999246287 steps=  102 RMS= 0.70248E-02                               t=      348.9
guidesymcheck> suggest replacing atom       20 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5620 E=     -120.1874020386 steps=  125 RMS= 0.64260E-02                               t=      348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5621 E=    -117.565931291738     steps=   90 RMS= 0.76508E-02 Markov E=    -121.491928511646     t=      349.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5622 E=    -120.807400680316     steps=   85 RMS= 0.74420E-02 Markov E=    -121.491928511646     t=      349.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5623 E=    -120.853795305184     steps=   66 RMS= 0.59309E-02 Markov E=    -121.491928511646     t=      349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5624 E=    -119.624841862968     steps=   77 RMS= 0.55709E-02 Markov E=    -121.491928511646     t=      349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5625 E=    -121.262371501081     steps=   73 RMS= 0.54285E-02 Markov E=    -121.491928511646     t=      349.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5626 E=    -120.515255035513     steps=  100 RMS= 0.52713E-02 Markov E=    -121.491928511646     t=      349.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5627 E=    -120.434485319898     steps=  111 RMS= 0.77209E-02 Markov E=    -121.491928511646     t=      349.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5628 E=    -119.798948227404     steps=  101 RMS= 0.65579E-02 Markov E=    -121.491928511646     t=      349.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5629 E=    -121.209810492416     steps=   97 RMS= 0.73264E-02 Markov E=    -121.491928511646     t=      349.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5630 E=    -120.917256221871     steps=   97 RMS= 0.61008E-02 Markov E=    -121.491928511646     t=      349.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5631 E=    -120.259326508704     steps=   65 RMS= 0.73553E-02 Markov E=    -121.491928511646     t=      349.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5632 E=    -120.185951220665     steps=  119 RMS= 0.79486E-02 Markov E=    -121.491928511646     t=      349.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5633 E=    -119.929302706117     steps=  119 RMS= 0.78328E-02 Markov E=    -121.491928511646     t=      349.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5634 E=    -121.078655797230     steps=   60 RMS= 0.71203E-02 Markov E=    -121.491928511646     t=      349.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5635 E=    -120.557910116605     steps=   83 RMS= 0.66744E-02 Markov E=    -121.491928511646     t=      349.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5636 E=    -120.187635285296     steps=  107 RMS= 0.68781E-02 Markov E=    -121.491928511646     t=      349.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5637 E=    -120.404023147804     steps=   86 RMS= 0.66440E-02 Markov E=    -121.491928511646     t=      349.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5638 E=    -120.560773677696     steps=   64 RMS= 0.69702E-02 Markov E=    -121.491928511646     t=      349.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5639 E=    -121.491783081661     steps=   66 RMS= 0.54771E-02 Markov E=    -121.491928511646     t=      349.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5640 E=    -121.020115487255     steps=   72 RMS= 0.69235E-02 Markov E=    -121.491783081661     t=      350.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5641 E=    -120.870697070705     steps=   98 RMS= 0.77037E-02 Markov E=    -121.491783081661     t=      350.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5642 E=    -119.978348472211     steps=   82 RMS= 0.77110E-02 Markov E=    -121.491783081661     t=      350.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5643 E=    -119.666584367883     steps=   87 RMS= 0.69291E-02 Markov E=    -121.491783081661     t=      350.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5644 E=    -120.141081821984     steps=  103 RMS= 0.60302E-02 Markov E=    -121.491783081661     t=      350.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5645 E=    -119.979474904014     steps=   74 RMS= 0.70398E-02 Markov E=    -121.491783081661     t=      350.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5646 E=    -121.032885522768     steps=   52 RMS= 0.78282E-02 Markov E=    -121.491783081661     t=      350.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5647 E=    -120.499718729809     steps=   85 RMS= 0.69435E-02 Markov E=    -121.491783081661     t=      350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5648 E=    -121.491543891141     steps=   70 RMS= 0.54192E-02 Markov E=    -121.491783081661     t=      350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5649 E=    -119.597253185822     steps=  121 RMS= 0.79208E-02 Markov E=    -121.491543891141     t=      350.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5650 E=    -118.059535734883     steps=  109 RMS= 0.71284E-02 Markov E=    -121.491543891141     t=      350.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5651 E=    -121.117258424866     steps=   91 RMS= 0.66957E-02 Markov E=    -121.491543891141     t=      350.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5652 E=    -120.770149217206     steps=   90 RMS= 0.37270E-02 Markov E=    -121.491543891141     t=      350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5653 E=    -119.537898046392     steps=  102 RMS= 0.68455E-02 Markov E=    -121.491543891141     t=      350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5654 E=    -120.279033664096     steps=   92 RMS= 0.77752E-02 Markov E=    -121.491543891141     t=      350.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5655 E=    -120.115797523476     steps=  109 RMS= 0.57607E-02 Markov E=    -121.491543891141     t=      350.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5656 E=    -120.620769998058     steps=   83 RMS= 0.76849E-02 Markov E=    -121.491543891141     t=      350.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5657 E=    -121.491725496664     steps=   60 RMS= 0.73286E-02 Markov E=    -121.491543891141     t=      350.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5658 E=    -120.363012108571     steps=  107 RMS= 0.73459E-02 Markov E=    -121.491725496664     t=      350.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5659 E=    -120.943642145308     steps=   65 RMS= 0.69869E-02 Markov E=    -121.491725496664     t=      351.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5660 E=    -121.491949172183     steps=   48 RMS= 0.62106E-02 Markov E=    -121.491725496664     t=      351.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5661 E=    -121.491588553865     steps=   61 RMS= 0.68739E-02 Markov E=    -121.491949172183     t=      351.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5662 E=    -121.220260385039     steps=  117 RMS= 0.64179E-02 Markov E=    -121.491588553865     t=      351.1
guidesymopt> initial guidesym value for identity orientation=    -19.76766260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91720182    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91720182     iterations=    18 aa      2.21090        0.597882       -0.583799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53393775     iterations=    18 aa     0.366586E-01    -2.44079        0.847108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53393775     iterations=    14 aa     -1.62543        -1.59676        0.457492E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50826685     iterations=    12 aa     -2.15838       -0.630360       -0.642604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07828524     iterations=     9 aa    -0.375767        -2.23592         1.68583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32069259     iterations=    10 aa    -0.235825        0.844797       -0.619454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53393775     iterations=    11 aa     -2.32182       -0.370490       -0.588827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07828524     iterations=    11 aa     -1.20346        -1.58878         1.12979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82849459     iterations=    18 aa     0.401093       -0.859768       -0.536537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50826685     iterations=     9 aa     -2.37633        0.240288        -1.02865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53393775     iterations=    18 aa     -2.18228       -0.765227       -0.410642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82849459     iterations=    11 aa     0.986196       -0.183867         1.21640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91714599     iterations=    23 aa      1.35907         1.27619        -1.64032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32069259     iterations=    16 aa     -1.98732        -1.88838        -1.24512    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91720182     iterations=     8 aa     -1.06414        0.614177        -2.41591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32069259     iterations=    13 aa    -0.650072        0.578140        0.451403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21020494     iterations=     7 aa     -1.71941        0.692741         1.87787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82849459     iterations=    18 aa      1.10721        0.354378         2.10241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21020494     iterations=     8 aa    -0.745253E-01    -1.64324       -0.133432E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03905663     iterations=     7 aa    -0.504570        -2.69330        0.997806    
guidesymopt> BEST orientation guidesym value     -20.91720182     for aa     -1.064140005        0.6141766997        -2.415910808     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2202604     RMS=    0.6417891787E-02
guidesymcheck> mean and sd:         0.4055662749        0.3198816506 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4457547655        0.4070202558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8781889769        2.6446977543       -3.8110342848
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5663 E=    -121.220277702219     steps=   52 RMS= 0.74649E-02 Markov E=    -121.220260385039     t=      351.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5664 E=    -121.220014619249     steps=  116 RMS= 0.68378E-02 Markov E=    -121.220277702219     t=      351.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5665 E=    -120.727496134556     steps=   73 RMS= 0.73735E-02 Markov E=    -121.220014619249     t=      351.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5666 E=    -119.638379403336     steps=   96 RMS= 0.65719E-02 Markov E=    -121.220014619249     t=      351.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5667 E=    -121.220289473978     steps=   64 RMS= 0.74470E-02 Markov E=    -121.220014619249     t=      351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5668 E=    -120.246340421177     steps=  124 RMS= 0.62065E-02 Markov E=    -121.220289473978     t=      351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5669 E=    -120.533655545008     steps=   68 RMS= 0.77661E-02 Markov E=    -121.220289473978     t=      351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5670 E=    -120.845150239705     steps=   91 RMS= 0.65607E-02 Markov E=    -121.220289473978     t=      351.5
guidesymopt> initial guidesym value for identity orientation=    -19.80887639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28896618    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56347762     iterations=    17 aa     0.824175        0.223230       -0.960709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13916412     iterations=     7 aa     -2.66537       -0.928160        -1.64415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32974913     iterations=    10 aa      1.20679        -1.98085       -0.530528E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99520943     iterations=    18 aa    -0.936040       -0.268440       -0.989439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18536817     iterations=    10 aa     -1.08346         2.81620        0.355062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13916412     iterations=     7 aa      1.51891        -1.46105        0.419896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85292174     iterations=    11 aa     -1.55115         1.58458        0.329318E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85292174     iterations=    13 aa      1.07784        0.663545         2.49351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56347762     iterations=    10 aa     0.596285        0.561495       -0.364849E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85292174     iterations=    23 aa     -2.40473       -0.271039        0.972210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56347762     iterations=    12 aa    -0.129851        0.935290         1.74922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42995883     iterations=     7 aa    -0.833227        0.749976        0.263987E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08489451     iterations=    16 aa     0.734205       -0.122172E-01   -0.266085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85292174     iterations=     9 aa     0.976959       -0.163538         1.21914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56347762     iterations=    21 aa     0.915765       -0.716920        -2.65627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42995883     iterations=    11 aa     -1.00999        0.515718        0.491573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92327827     iterations=     7 aa     0.159687        0.369669        -2.18688    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99520943     iterations=    11 aa     -1.02989        0.949133        -2.78915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85292174     iterations=    31 aa     -1.12513         1.92257       -0.237230    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99520943     iterations=    13 aa    -0.540704       -0.760912        0.256300    
guidesymopt> BEST orientation guidesym value     -20.99520943     for aa    -0.5407042249       -0.7609116174        0.2562998056     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8451502     RMS=    0.6560676589E-02
guidesymcheck> mean and sd:         0.4073656665        0.3289866885 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477773031        0.4096775234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7130752619        2.6764268509       -3.3950485171
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5671 E=    -120.475921778251     steps=  128 RMS= 0.79824E-02 Markov E=    -120.845150239705     t=      351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5672 E=    -120.299572091506     steps=   94 RMS= 0.78596E-02 Markov E=    -120.845150239705     t=      351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5673 E=    -119.534575996690     steps=  112 RMS= 0.70796E-02 Markov E=    -120.845150239705     t=      351.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5674 E=    -121.070382969699     steps=   52 RMS= 0.79049E-02 Markov E=    -120.845150239705     t=      351.8
guidesymopt> initial guidesym value for identity orientation=    -19.85149281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19403876    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76259677     iterations=    14 aa     0.999798         2.32129        -1.16901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15050863     iterations=     9 aa      1.47662         1.37927        -2.43918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19494239     iterations=    17 aa    -0.648054         1.65965        0.712894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98514772     iterations=     9 aa      2.82508       -0.598898        0.270904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19403876     iterations=    16 aa    -0.356379        0.816881        -1.93111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15290449     iterations=    11 aa    -0.130842        -1.81428         2.14975    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76259677     iterations=    16 aa      1.86500         2.02463        -1.38252    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97295240     iterations=    12 aa      1.15788         1.90460        0.239940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59817088     iterations=    23 aa     -1.71060        -1.57698        0.155718E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59817088     iterations=    18 aa     -1.91216        -1.33085       -0.121634    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97295240     iterations=    11 aa      1.65460        -2.50748        -1.45749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46295969     iterations=    29 aa     -2.15700        0.390361       -0.935920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29671511     iterations=     7 aa      1.33259        -1.61461        0.272720    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97295240     iterations=     7 aa      2.08323        0.866955       -0.449619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22719315     iterations=     6 aa     0.991197         2.05821        0.806022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15290449     iterations=     8 aa    -0.879118        -1.24341         1.34025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22719315     iterations=    13 aa    -0.981678        0.505863        -1.58998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15290449     iterations=    15 aa    -0.912706         1.39782        -1.82712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23505417     iterations=    12 aa    -0.580924       -0.360993        0.273164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22010627     iterations=    12 aa      2.96159       -0.294372E-01   -0.272802    
guidesymopt> BEST orientation guidesym value     -20.97295240     for aa      1.654603855        -2.507476460        -1.457492688     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0703830     RMS=    0.7904945783E-02
guidesymcheck> mean and sd:         0.4297080709        0.3718950248 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5786316980        1.5786316980       -3.4176777458
      62        1.6310248106        1.6310248106       -3.8540675123
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5675 E=     -119.1920621461 steps=   87 RMS= 0.65589E-02                               t=      351.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5676 E=     -120.1012176048 steps=   62 RMS= 0.78394E-02                               t=      351.9
guidesymcheck> mean and sd:         0.4107909126        0.3395915928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5595490346        2.3914139239       -2.8673391286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5677 E=    -119.556881029091     steps=   95 RMS= 0.55929E-02 Markov E=    -121.070382969699     t=      352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5678 E=    -120.864011296828     steps=   72 RMS= 0.74770E-02 Markov E=    -121.070382969699     t=      352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5679 E=    -120.187073029512     steps=   98 RMS= 0.69846E-02 Markov E=    -121.070382969699     t=      352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5680 E=    -119.641155222086     steps=   76 RMS= 0.76673E-02 Markov E=    -121.070382969699     t=      352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5681 E=    -121.070285042690     steps=   64 RMS= 0.66849E-02 Markov E=    -121.070382969699     t=      352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5682 E=    -121.070448893953     steps=   63 RMS= 0.62172E-02 Markov E=    -121.070285042690     t=      352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5683 E=    -118.800514830689     steps=  107 RMS= 0.69194E-02 Markov E=    -121.070448893953     t=      352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5684 E=    -120.010066788885     steps=  106 RMS= 0.64359E-02 Markov E=    -121.070448893953     t=      352.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5685 E=    -120.448927392504     steps=  114 RMS= 0.77840E-02 Markov E=    -121.070448893953     t=      352.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5686 E=    -121.070508642963     steps=   79 RMS= 0.79440E-02 Markov E=    -121.070448893953     t=      352.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5687 E=    -118.725637959921     steps=  112 RMS= 0.52070E-02 Markov E=    -121.070508642963     t=      352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5688 E=    -120.067982580013     steps=   98 RMS= 0.40699E-02 Markov E=    -121.070508642963     t=      352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5689 E=    -119.954037327314     steps=  101 RMS= 0.59404E-02 Markov E=    -121.070508642963     t=      352.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5690 E=    -121.070736153560     steps=   48 RMS= 0.48841E-02 Markov E=    -121.070508642963     t=      352.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5691 E=    -120.004516476089     steps=  117 RMS= 0.73927E-02 Markov E=    -121.070736153560     t=      352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5692 E=    -120.133957104139     steps=   72 RMS= 0.79861E-02 Markov E=    -121.070736153560     t=      352.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5693 E=    -118.409506558878     steps=  146 RMS= 0.79530E-02 Markov E=    -121.070736153560     t=      352.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5694 E=    -119.559972818195     steps=   89 RMS= 0.59596E-02 Markov E=    -121.070736153560     t=      352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5695 E=    -119.705172820435     steps=   77 RMS= 0.77383E-02 Markov E=    -121.070736153560     t=      352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5696 E=    -119.781355321557     steps=  107 RMS= 0.64839E-02 Markov E=    -121.070736153560     t=      353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5697 E=    -119.753422297147     steps=  104 RMS= 0.74526E-02 Markov E=    -121.070736153560     t=      353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5698 E=    -120.532637209738     steps=  109 RMS= 0.72636E-02 Markov E=    -121.070736153560     t=      353.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5699 E=    -118.259451569528     steps=   84 RMS= 0.76721E-02 Markov E=    -121.070736153560     t=      353.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5700 E=    -121.069739278639     steps=   67 RMS= 0.79115E-02 Markov E=    -121.070736153560     t=      353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5701 E=    -120.796449729569     steps=  114 RMS= 0.62804E-02 Markov E=    -121.069739278639     t=      353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5702 E=    -121.070175060588     steps=   53 RMS= 0.66149E-02 Markov E=    -121.069739278639     t=      353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5703 E=    -118.998398071553     steps=   65 RMS= 0.79929E-02 Markov E=    -121.070175060588     t=      353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5704 E=    -119.220773666274     steps=   84 RMS= 0.78100E-02 Markov E=    -121.070175060588     t=      353.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5705 E=    -119.018542780850     steps=   74 RMS= 0.66733E-02 Markov E=    -121.070175060588     t=      353.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5706 E=    -119.676404225255     steps=  120 RMS= 0.74449E-02 Markov E=    -121.070175060588     t=      353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5707 E=    -121.070872121317     steps=   53 RMS= 0.53764E-02 Markov E=    -121.070175060588     t=      353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5708 E=    -120.474216459209     steps=   85 RMS= 0.62623E-02 Markov E=    -121.070872121317     t=      353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5709 E=    -120.345573448225     steps=   66 RMS= 0.74395E-02 Markov E=    -121.070872121317     t=      353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5710 E=    -120.084833928378     steps=  134 RMS= 0.57639E-02 Markov E=    -121.070872121317     t=      353.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5711 E=    -121.070519636335     steps=   60 RMS= 0.70232E-02 Markov E=    -121.070872121317     t=      353.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5712 E=    -120.241280416272     steps=   95 RMS= 0.69975E-02 Markov E=    -121.070519636335     t=      353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5713 E=    -120.243076043793     steps=   74 RMS= 0.49222E-02 Markov E=    -121.070519636335     t=      353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5714 E=    -120.464302209563     steps=   83 RMS= 0.60194E-02 Markov E=    -121.070519636335     t=      353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5715 E=    -121.070946421286     steps=   50 RMS= 0.39838E-02 Markov E=    -121.070519636335     t=      353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5716 E=    -121.070531361523     steps=   52 RMS= 0.65550E-02 Markov E=    -121.070946421286     t=      353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5717 E=    -119.668701032784     steps=  114 RMS= 0.72732E-02 Markov E=    -121.070531361523     t=      354.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5718 E=    -119.700650687903     steps=   94 RMS= 0.58817E-02 Markov E=    -121.070531361523     t=      354.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5719 E=    -121.070452640669     steps=   63 RMS= 0.59692E-02 Markov E=    -121.070531361523     t=      354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5720 E=    -119.675180592304     steps=   92 RMS= 0.72543E-02 Markov E=    -121.070452640669     t=      354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5721 E=    -120.326726943551     steps=   90 RMS= 0.69705E-02 Markov E=    -121.070452640669     t=      354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5722 E=    -120.205128555609     steps=   59 RMS= 0.60377E-02 Markov E=    -121.070452640669     t=      354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5723 E=    -121.070113453626     steps=   63 RMS= 0.77631E-02 Markov E=    -121.070452640669     t=      354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5724 E=    -120.832042959850     steps=  115 RMS= 0.75148E-02 Markov E=    -121.070113453626     t=      354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5725 E=    -120.234758543377     steps=   90 RMS= 0.70133E-02 Markov E=    -121.070113453626     t=      354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5726 E=    -120.179358796345     steps=   79 RMS= 0.68050E-02 Markov E=    -121.070113453626     t=      354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5727 E=    -121.070152409413     steps=   49 RMS= 0.78136E-02 Markov E=    -121.070113453626     t=      354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5728 E=    -120.380990293507     steps=   89 RMS= 0.74206E-02 Markov E=    -121.070152409413     t=      354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5729 E=    -118.969862371098     steps=  129 RMS= 0.75644E-02 Markov E=    -121.070152409413     t=      354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5730 E=    -119.696589688759     steps=  107 RMS= 0.69034E-02 Markov E=    -121.070152409413     t=      354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5731 E=    -120.041576682889     steps=   65 RMS= 0.71386E-02 Markov E=    -121.070152409413     t=      354.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5732 E=    -120.249689175045     steps=   87 RMS= 0.77234E-02 Markov E=    -121.070152409413     t=      354.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5733 E=    -120.862811025614     steps=  124 RMS= 0.60961E-02 Markov E=    -121.070152409413     t=      354.8
guidesymopt> initial guidesym value for identity orientation=    -19.93143791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37853542    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63659453     iterations=    20 aa     -1.33306         1.70073       -0.207935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41548590     iterations=    14 aa    -0.800376        0.813234         2.34131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39268907     iterations=    11 aa      1.30803        -1.20105         1.34233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47567659     iterations=    13 aa     0.968747E-01     1.05669         1.29908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94960906     iterations=    12 aa     0.981105        -2.44561       -0.917795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41548590     iterations=     6 aa    -0.921423        0.762937         2.51832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32724968     iterations=     8 aa      1.92626         1.15699         1.17257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39268907     iterations=    17 aa     -1.68481        0.824589         1.77191    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85914679     iterations=     7 aa     -1.00823       -0.125636        -1.26527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13239988     iterations=     9 aa      2.19659       -0.781535        -1.71222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14841162     iterations=     9 aa    -0.131526E-01   -0.300762       -0.260426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63659453     iterations=    20 aa     0.704432       -0.693331       -0.937482E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44741610     iterations=    16 aa    -0.677353        0.455654        0.244812    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46741368     iterations=    17 aa     0.693157        0.529836       -0.158058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63659453     iterations=    11 aa     0.375557       -0.950990       -0.857017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32786976     iterations=    12 aa    -0.219007         1.02050       -0.791801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07841835     iterations=     8 aa    -0.926478        -1.83508         1.78158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91479444     iterations=     7 aa     0.869972E-01    -1.24028        -2.57693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63659453     iterations=    16 aa     -1.29066        -2.74112         1.56523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21766956     iterations=     9 aa    -0.817226         1.08220        -2.44411    
guidesymopt> BEST orientation guidesym value     -20.85914679     for aa     -1.008231930       -0.1256357101        -1.265268123     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8628110     RMS=    0.6096134314E-02
guidesymcheck> mean and sd:         0.4406082687        0.3627257019 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4731516360        0.4065784909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7997374821        2.6109237046       -3.3875390725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5734 E=    -120.862597353637     steps=   62 RMS= 0.75909E-02 Markov E=    -120.862811025614     t=      354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5735 E=    -120.862760278032     steps=   62 RMS= 0.68257E-02 Markov E=    -120.862597353637     t=      354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5736 E=    -120.599276061497     steps=   64 RMS= 0.62501E-02 Markov E=    -120.862760278032     t=      354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5737 E=    -120.551967432717     steps=   59 RMS= 0.79732E-02 Markov E=    -120.862760278032     t=      355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5738 E=    -119.827776232698     steps=   62 RMS= 0.73508E-02 Markov E=    -120.862760278032     t=      355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5739 E=    -119.525141020932     steps=  102 RMS= 0.71171E-02 Markov E=    -120.862760278032     t=      355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5740 E=    -119.988173362344     steps=   63 RMS= 0.73498E-02 Markov E=    -120.862760278032     t=      355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5741 E=    -120.242707759570     steps=  140 RMS= 0.48329E-02 Markov E=    -120.862760278032     t=      355.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5742 E=    -119.984276405037     steps=   87 RMS= 0.77713E-02 Markov E=    -120.862760278032     t=      355.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5743 E=    -121.069585851524     steps=   70 RMS= 0.74291E-02 Markov E=    -120.862760278032     t=      355.3
guidesymopt> initial guidesym value for identity orientation=    -19.86262313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49258831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08460520     iterations=     6 aa     0.308326       -0.241880         1.74780    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95589879     iterations=    14 aa      1.37614         1.72798        0.103409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58853246     iterations=    18 aa    -0.557665E-01    -1.07213        -1.54879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45777683     iterations=    21 aa    -0.955680       -0.446966         2.19840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35503008     iterations=    15 aa     -1.81184        0.663585         1.92758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58071828     iterations=    12 aa     -2.12212       -0.603840       -0.593181    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95589879     iterations=    16 aa    -0.645159E-01     2.35020        0.845026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18821831     iterations=    11 aa      1.69898         2.36631        0.535172E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58853246     iterations=    18 aa     0.657763       -0.696550       -0.699214E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35503008     iterations=    12 aa      1.62922       -0.974651         1.61828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05377173     iterations=     7 aa     0.150768        0.262184        0.755171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45777683     iterations=     7 aa      2.44304        0.131056        0.780556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58853246     iterations=    13 aa      1.06292        0.832911         2.57881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13301343     iterations=    11 aa     -1.35772       -0.273558        0.102296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35503008     iterations=    14 aa     -1.99872        0.418657         2.10614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55562899     iterations=     9 aa     0.920446       -0.553225E-01    -1.50269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35503008     iterations=    17 aa     0.873364        -1.45120        0.922807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22521839     iterations=    16 aa     -1.06023       -0.724730       -0.511843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27285391     iterations=     7 aa     -1.26920       -0.123548         1.60390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45777683     iterations=    14 aa    -0.353155        -2.48730       -0.917983    
guidesymopt> BEST orientation guidesym value     -20.95589879     for aa    -0.6451586979E-01     2.350198519        0.8450257335     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0695859     RMS=    0.7429091016E-02
guidesymcheck> mean and sd:         0.4382610688        0.3774098553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6018174623        1.6018174623       -3.4272833637
guidesymcheck> mean and sd:         0.4275262350        0.3687658137 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7867197531        2.5135761280       -2.8690965635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5744 E=    -120.067364057317     steps=   74 RMS= 0.70636E-02 Markov E=    -121.069585851524     t=      355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5745 E=    -120.097155096308     steps=   64 RMS= 0.78397E-02 Markov E=    -121.069585851524     t=      355.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5746 E=    -120.574285853051     steps=   76 RMS= 0.71726E-02 Markov E=    -121.069585851524     t=      355.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5747 E=    -121.070041557118     steps=   63 RMS= 0.68899E-02 Markov E=    -121.069585851524     t=      355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5748 E=    -118.650590330398     steps=  120 RMS= 0.76250E-02 Markov E=    -121.070041557118     t=      355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5749 E=    -119.767294835724     steps=  123 RMS= 0.65571E-02 Markov E=    -121.070041557118     t=      355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5750 E=    -121.070067393907     steps=   44 RMS= 0.73560E-02 Markov E=    -121.070041557118     t=      355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5751 E=    -120.128817565664     steps=   75 RMS= 0.55311E-02 Markov E=    -121.070067393907     t=      355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5752 E=    -119.174307689483     steps=   79 RMS= 0.74493E-02 Markov E=    -121.070067393907     t=      355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5753 E=    -119.146933746700     steps=  106 RMS= 0.74087E-02 Markov E=    -121.070067393907     t=      355.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5754 E=    -120.692514138600     steps=   95 RMS= 0.74526E-02 Markov E=    -121.070067393907     t=      355.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5755 E=    -120.451796364582     steps=   58 RMS= 0.77208E-02 Markov E=    -121.070067393907     t=      355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5756 E=    -121.070861778607     steps=   71 RMS= 0.52190E-02 Markov E=    -121.070067393907     t=      355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5757 E=    -120.504876687549     steps=  160 RMS= 0.78067E-02 Markov E=    -121.070861778607     t=      356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5758 E=    -121.070468721984     steps=   61 RMS= 0.65452E-02 Markov E=    -121.070861778607     t=      356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5759 E=    -120.729126141865     steps=   66 RMS= 0.62770E-02 Markov E=    -121.070468721984     t=      356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5760 E=    -120.495849844660     steps=   49 RMS= 0.57254E-02 Markov E=    -121.070468721984     t=      356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5761 E=    -120.554805931062     steps=   50 RMS= 0.79303E-02 Markov E=    -121.070468721984     t=      356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5762 E=    -120.348437926286     steps=  143 RMS= 0.71722E-02 Markov E=    -121.070468721984     t=      356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5763 E=    -121.070693420355     steps=   51 RMS= 0.56644E-02 Markov E=    -121.070468721984     t=      356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5764 E=    -120.495360528921     steps=   70 RMS= 0.78097E-02 Markov E=    -121.070693420355     t=      356.3
guidesymopt> initial guidesym value for identity orientation=    -19.93787684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27279737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81248986     iterations=    12 aa     0.412209         2.38539       -0.982391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40746391     iterations=    29 aa      2.37116        0.956740E-01     2.25884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35503963     iterations=    12 aa    -0.756831       -0.651702        0.575340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23570955     iterations=     8 aa    -0.939737         2.65403        0.134319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22156338     iterations=     7 aa    -0.540312         1.75277       -0.596288    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81248986     iterations=    11 aa     0.677122         2.37711        -1.07412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54514886     iterations=    15 aa      1.96099         2.43522         1.40410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54470255     iterations=    13 aa     -1.09382       -0.884461         2.73933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22156338     iterations=    12 aa      1.55886        0.338276         1.74850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54470255     iterations=    11 aa      2.34338       -0.100451        0.874346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54470255     iterations=    23 aa     0.641169         1.05047        -2.28534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18034601     iterations=    14 aa    -0.810025        -1.55245         1.87582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54514886     iterations=    10 aa     0.978254        -2.03243       -0.114089    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81248986     iterations=    13 aa     0.457841         2.38563       -0.998773    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55380709     iterations=    13 aa    -0.896367        -2.43494        -1.10351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54514886     iterations=    17 aa     -1.11854       -0.268794         2.29478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64328762     iterations=    12 aa     -2.25155         1.21707        -1.35487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40746391     iterations=    15 aa      1.34726        -1.19928         1.35196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64328762     iterations=     7 aa    -0.475146         1.14296         2.06136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67238655     iterations=    18 aa    -0.509568        0.927477         2.44558    
guidesymopt> BEST orientation guidesym value     -20.81248986     for aa     0.6771215396         2.377113133        -1.074117021     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4953605     RMS=    0.7809736385E-02
guidesymcheck> mean and sd:         0.4480118759        0.3052703376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5793094810        1.5793094810       -3.4480384373
guidesymcheck> mean and sd:         0.4389833202        0.3073273225 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.3762747775        2.9555842585       -3.4480384373
      36        1.3917667642        2.1802681196       -3.7107918554
guidesymcheck> suggest replacing atom       36 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5765 E=     -119.5229701905 steps=   97 RMS= 0.71392E-02                               t=      356.4
guidesymcheck> suggest replacing atom       42 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5766 E=     -120.1170404318 steps=   70 RMS= 0.47503E-02                               t=      356.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5767 E=    -120.590528825488     steps=   80 RMS= 0.55385E-02 Markov E=    -120.495360528921     t=      356.4
guidesymopt> initial guidesym value for identity orientation=    -19.86150562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84965797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84965797     iterations=     9 aa     0.794323         2.12282        0.466755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03300070     iterations=     9 aa     0.149662        0.249242         1.48958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06094745     iterations=    11 aa      1.80440        -1.95880        0.776382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18599835     iterations=    11 aa     0.390164        0.364543        -3.07635    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08406411     iterations=     7 aa      1.77895        0.207279       -0.760682E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33385538     iterations=    16 aa     0.466022        0.997988        -1.80364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44097183     iterations=    11 aa      2.20990        0.665549         1.27846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83790410     iterations=    18 aa      1.09516        0.150798         1.76105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13077965     iterations=    12 aa      2.59260        -1.59334       -0.413870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83790410     iterations=    13 aa      1.27565         2.23013        -1.26288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28774787     iterations=     8 aa     -1.51245        0.119264        -1.69665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96097794     iterations=    15 aa     0.308627         2.81367       -0.194214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44097183     iterations=    14 aa      1.33063        -1.52291       -0.787545E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18599835     iterations=     9 aa      1.49302        -2.37126       -0.869622E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18599835     iterations=    13 aa    -0.287361        0.194242        0.464731    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84965797     iterations=     7 aa    -0.348701       -0.874134        0.758853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57318895     iterations=    20 aa      1.03176        0.159204        -1.17136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13077965     iterations=    10 aa     -2.26183         2.15447        0.438679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02569824     iterations=    16 aa     -1.05989        -1.59836         1.89978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13077965     iterations=    10 aa     0.589329E-01   -0.324748         1.95828    
guidesymopt> BEST orientation guidesym value     -20.84965797     for aa    -0.9275670436       -0.2399341438       -0.9801271735     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5905288     RMS=    0.5538454403E-02
guidesymcheck> mean and sd:         0.4151074125        0.3122028325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8180201570        1.8180201570       -2.8624585392
guidesymcheck> mean and sd:         0.4224936130        0.3371669428 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5302290806        2.1762879278       -3.5212096760
      57        1.5483118527        1.5892497885       -3.7623858700
guidesymcheck> suggest replacing atom       57 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5768 E=     -119.3873286524 steps=   44 RMS= 0.79881E-02                               t=      356.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5769 E=     -120.3617637229 steps=   96 RMS= 0.52768E-02                               t=      356.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5770 E=    -120.803568533915     steps=  207 RMS= 0.65888E-02 Markov E=    -120.590528825488     t=      356.7
guidesymopt> initial guidesym value for identity orientation=    -19.82267765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81738033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86645511     iterations=    12 aa     -1.28739        0.802171E-01    -2.69833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01093361     iterations=    18 aa    -0.680890         1.73563        -1.54143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96331170     iterations=    11 aa    -0.399746E-01     1.89167       -0.318407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81738033     iterations=    21 aa     -1.01884        0.533722        -2.29178    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81738033     iterations=    16 aa      1.89907        -2.15412        -1.36631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48136453     iterations=    11 aa    -0.848133        0.332748        0.931933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95084311     iterations=    12 aa      1.65595        0.421238        -1.76383    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10944184     iterations=     9 aa    -0.517654        0.653067        -1.59007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48136453     iterations=    19 aa    -0.945620        -2.34887        -1.04559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44571020     iterations=    13 aa     0.671129        0.572224        0.102490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99959555     iterations=     9 aa     -1.05804        0.886711        0.394217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82321596     iterations=    13 aa     0.273939E-01    0.239486        -2.23694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48136453     iterations=     9 aa      1.18763        -1.93536       -0.155886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48136453     iterations=    23 aa     0.435902        0.981023        -2.05979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48136453     iterations=    15 aa      1.74147        -1.46030        0.185672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48136453     iterations=    12 aa      2.45677        0.855613         1.13872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84212461     iterations=    12 aa     0.301832       -0.186748        0.796409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48136453     iterations=    18 aa    -0.965435        -1.09901         3.08861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63423407     iterations=    13 aa    -0.269565         2.26595       -0.659570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44571020     iterations=    14 aa     0.796210        -1.10375        -2.88409    
guidesymopt> BEST orientation guidesym value     -20.81738033     for aa    -0.9930010111        0.7368496078        -2.561072405     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8035685     RMS=    0.6588816934E-02
guidesymcheck> mean and sd:         0.4066403703        0.2791358242 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373943164        0.3328830598 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5442221229        2.0810122256       -3.3211250976
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5771 E=    -119.828448623042     steps=   92 RMS= 0.66381E-02 Markov E=    -120.803568533915     t=      356.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5772 E=    -118.891955768584     steps=   79 RMS= 0.75004E-02 Markov E=    -120.803568533915     t=      356.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5773 E=    -120.738574442031     steps=   62 RMS= 0.76324E-02 Markov E=    -120.803568533915     t=      356.8
guidesymopt> initial guidesym value for identity orientation=    -19.77104159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69691127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41471600     iterations=     8 aa     -2.11316        0.439763         1.00320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36835256     iterations=     8 aa      1.08323       -0.407415        -1.80333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01399983     iterations=    17 aa      2.94848        0.438685        0.287885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80697718     iterations=     8 aa     -2.55235       -0.698597        0.264677    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69691127     iterations=    11 aa      2.39555       -0.681486        -1.01947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96220509     iterations=     8 aa      1.55190       -0.198407        -1.44116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68900268     iterations=    10 aa     -2.41905       -0.249615         1.00647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68900268     iterations=    12 aa     0.103317       -0.976655        -1.09996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96220509     iterations=     9 aa     -1.36326        -1.09170       -0.119268    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69691127     iterations=    17 aa     -1.00282        0.641136        -2.40948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90429983     iterations=    11 aa    -0.250408        0.610047E-01   -0.735457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90429983     iterations=     9 aa    -0.245367        0.929127E-01   -0.980088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01399983     iterations=     8 aa      2.18933         2.21802        0.378914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08005850     iterations=    16 aa     0.321907E-01     1.44269        0.336636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68900268     iterations=    14 aa     -2.17381        0.699585        0.606107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41480202     iterations=     9 aa     -1.24264       -0.459835         2.08412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09779318     iterations=     7 aa      1.48950        0.503785         1.50773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68900268     iterations=     8 aa     -2.42767       -0.385692         1.05371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97489938     iterations=    12 aa      1.66728        -1.63616         1.17735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95804039     iterations=     7 aa    -0.581659        -2.60997       -0.639776    
guidesymopt> BEST orientation guidesym value     -20.69691127     for aa     -1.002821321        0.6411360489        -2.409476699     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7385744     RMS=    0.7632379995E-02
guidesymcheck> mean and sd:         0.4298603708        0.2910077993 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4571035086        0.3297789018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6553194055        2.2456216179       -3.3259943453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5774 E=    -120.597865137946     steps=  173 RMS= 0.71004E-02 Markov E=    -120.738574442031     t=      357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5775 E=    -120.519186209085     steps=  116 RMS= 0.72298E-02 Markov E=    -120.738574442031     t=      357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5776 E=    -120.775871844093     steps=   71 RMS= 0.73523E-02 Markov E=    -120.738574442031     t=      357.1
guidesymopt> initial guidesym value for identity orientation=    -19.80496469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65769427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98116477     iterations=    14 aa     0.448779        -2.12626       -0.986623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39995976     iterations=    16 aa     0.708655        0.995917        -2.44931    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68406455     iterations=    12 aa      1.91731         1.19136       -0.225230    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68406455     iterations=    13 aa     -1.81792         2.11652         1.33540    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68406455     iterations=    10 aa     0.678837         2.20250        0.535653    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68406455     iterations=     9 aa      2.31125        -1.21235        -1.18682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34282368     iterations=    17 aa     0.136155        0.997918         1.43780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88450056     iterations=    17 aa    -0.301022E-01   -0.130112       -0.434469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98826018     iterations=    13 aa     0.946395        -1.00405       -0.300222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99156632     iterations=    15 aa     -2.34111       -0.627897        -1.23539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34282368     iterations=    17 aa     0.642013        0.654761        0.257353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20563448     iterations=    13 aa      1.20699        -1.69388        0.191306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34282368     iterations=    13 aa     0.577492        0.719246        0.441273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71474862     iterations=     8 aa     0.707845E-01   -0.685506        -2.55637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92507884     iterations=    25 aa    -0.765995        -1.19785       -0.263161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16774757     iterations=    10 aa      2.67383       -0.658357       -0.541613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14688818     iterations=    11 aa     -2.40700        0.260411        -2.23347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39995976     iterations=    12 aa      2.35953         1.17453         1.23726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01408693     iterations=     9 aa      2.18373        0.498185         2.23698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98826018     iterations=     6 aa     -1.63143        -1.60016         1.84961    
guidesymopt> BEST orientation guidesym value     -20.68406455     for aa      2.311253719        -1.212351608        -1.186817363     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7758718     RMS=    0.7352340629E-02
guidesymcheck> mean and sd:         0.4356911898        0.2907660335 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4132406582        0.2645667421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5777 E=    -120.808362644004     steps=   66 RMS= 0.65822E-02 Markov E=    -120.775871844093     t=      357.1
guidesymopt> initial guidesym value for identity orientation=    -19.79254308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81885267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96670080     iterations=    10 aa     -1.78957        -1.44802        0.468297    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58188799     iterations=    12 aa    -0.729655        -1.02395        -2.41849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91601595     iterations=     8 aa    -0.930306        -1.47728       -0.505278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69801650     iterations=    12 aa    -0.286755E-01     2.95701       -0.752381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58188799     iterations=    13 aa     0.474779       -0.813412       -0.351524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48079986     iterations=     8 aa      2.43071       -0.116868E-01    0.869719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91601595     iterations=     8 aa      1.68145        -1.19076         1.63708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58188799     iterations=    10 aa      1.11416        0.420774         2.20611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48079986     iterations=    15 aa     0.625969        -2.21576       -0.447930    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81885267     iterations=    19 aa     0.426296         2.29906        0.650015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58188799     iterations=    18 aa      1.07180        0.795159E-01     1.69904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58188799     iterations=    12 aa     -1.35936         1.73705       -0.604723E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79428462     iterations=    10 aa      1.51809         2.54718       -0.465243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58188799     iterations=     9 aa     -2.40010       -0.795212         1.17872    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98636339     iterations=    14 aa      1.52293       -0.962663        0.545582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58188799     iterations=    20 aa     0.599077         2.34706        -1.00935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86104407     iterations=    14 aa     0.103893         1.58617        -1.79406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58188799     iterations=    13 aa     0.589858       -0.727686       -0.686693E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99659886     iterations=     9 aa     -1.51336        -1.57330       -0.764713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93552841     iterations=     6 aa     -1.48331        0.861777        -1.94010    
guidesymopt> BEST orientation guidesym value     -20.81885267     for aa     0.4262962373         2.299059967        0.6500148618     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8083626     RMS=    0.6582205347E-02
guidesymcheck> mean and sd:         0.4357976591        0.3390249662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5809584577        1.5809584577       -3.3338822121
guidesymcheck> mean and sd:         0.4038294797        0.2818467241 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3762545401        2.3674658097       -2.6642105901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5778 E=    -119.911829312687     steps=   63 RMS= 0.79257E-02 Markov E=    -120.808362644004     t=      357.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5779 E=    -120.314892044729     steps=   83 RMS= 0.41914E-02 Markov E=    -120.808362644004     t=      357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5780 E=    -120.341849578877     steps=  114 RMS= 0.79739E-02 Markov E=    -120.808362644004     t=      357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5781 E=    -120.155073388983     steps=  104 RMS= 0.70534E-02 Markov E=    -120.808362644004     t=      357.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5782 E=    -120.830503383472     steps=  129 RMS= 0.72371E-02 Markov E=    -120.808362644004     t=      357.5
guidesymopt> initial guidesym value for identity orientation=    -19.72450204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67917138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07321650     iterations=     8 aa    -0.491155        0.997397        0.110659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14701047     iterations=     7 aa    -0.670609        0.395924       -0.871508    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67578192     iterations=     7 aa     -1.39232        0.207895        -2.78781    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84181150     iterations=     9 aa     -1.01726        -1.10158        -1.06562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89905112     iterations=    15 aa      1.95925       -0.222474        -2.22147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39776295     iterations=    12 aa      2.36587         1.26373         1.23607    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67917138     iterations=    13 aa     -1.39404         1.70044       -0.780437E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67917138     iterations=    16 aa     0.495886         2.36174        -1.01129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92595767     iterations=     7 aa      1.51880       -0.657374E-01    0.802384E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26008626     iterations=     9 aa     0.972885       -0.259427E-01    -1.29603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92595767     iterations=     8 aa     0.518461         1.94410         2.08807    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67917138     iterations=    10 aa      1.10554        0.428415         2.15157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66222931     iterations=     9 aa    -0.514786        -2.99644        0.785186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79319641     iterations=     9 aa      1.29191       -0.805318        -1.18009    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67917138     iterations=    11 aa    -0.257030        -1.07491        -1.81156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26008626     iterations=    22 aa     0.939665        0.107992        -1.03636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67449251     iterations=    12 aa      2.20181        -1.52038        -1.23503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39776295     iterations=    22 aa      2.46466        0.476346         1.02823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95163060     iterations=    16 aa      2.00403       -0.552229         1.82809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67449251     iterations=    13 aa      2.31544        -1.16044        -1.14501    
guidesymopt> BEST orientation guidesym value     -20.67917138     for aa    -0.2570296014        -1.074912588        -1.811558576     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8305034     RMS=    0.7237051093E-02
guidesymcheck> mean and sd:         0.4384842363        0.3419017449 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.5130608983        1.5130608983       -3.3883065102
guidesymcheck> mean and sd:         0.4037797465        0.2995376477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6930009121        2.6942572449       -2.5243704079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5783 E=    -120.744444908978     steps=   75 RMS= 0.67253E-02 Markov E=    -120.830503383472     t=      357.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5784 E=    -119.704114737092     steps=  103 RMS= 0.68895E-02 Markov E=    -120.830503383472     t=      357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5785 E=    -120.830835697829     steps=   75 RMS= 0.77010E-02 Markov E=    -120.830503383472     t=      357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5786 E=    -120.831364341204     steps=   81 RMS= 0.67368E-02 Markov E=    -120.830835697829     t=      357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5787 E=    -120.137021632138     steps=  107 RMS= 0.77554E-02 Markov E=    -120.831364341204     t=      357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5788 E=    -120.093189610507     steps=   84 RMS= 0.70924E-02 Markov E=    -120.831364341204     t=      357.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5789 E=    -120.331338663521     steps=  122 RMS= 0.61722E-02 Markov E=    -120.831364341204     t=      357.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5790 E=    -119.207899916989     steps=  137 RMS= 0.76898E-02 Markov E=    -120.831364341204     t=      357.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5791 E=    -120.830885921076     steps=   71 RMS= 0.74247E-02 Markov E=    -120.831364341204     t=      358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5792 E=    -120.582367472381     steps=   65 RMS= 0.68402E-02 Markov E=    -120.830885921076     t=      358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5793 E=    -120.831007818808     steps=   59 RMS= 0.66666E-02 Markov E=    -120.830885921076     t=      358.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5794 E=    -120.839415866954     steps=   59 RMS= 0.41813E-02 Markov E=    -120.831007818808     t=      358.1
guidesymopt> initial guidesym value for identity orientation=    -19.76150296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45755009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74147220     iterations=     7 aa     0.707600       -0.334458         2.66431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24810617     iterations=     7 aa     -1.61700        -1.45507       -0.790499    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69943537     iterations=    11 aa      1.08539        0.252720         1.92931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36358744     iterations=    15 aa      1.07546       -0.275084        -1.61967    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95023692     iterations=    14 aa    -0.514567       -0.741187E-01    0.962965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01425925     iterations=    20 aa      1.75586        0.604516        -1.21029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99201079     iterations=     7 aa      1.92060         1.97815        0.158491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15428702     iterations=    10 aa      1.24557       -0.846090       -0.965001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15428702     iterations=     8 aa      1.05756        -1.17781        -1.34726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20614978     iterations=    16 aa     0.392094        -2.22327       -0.864600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89317334     iterations=    11 aa    -0.612121         2.56141        -1.59602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20614978     iterations=    10 aa      2.24274        0.281191        0.872469    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69943537     iterations=    10 aa    -0.765389         2.11155       -0.436492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20614978     iterations=    13 aa     -1.11468       -0.228703         1.52152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45755009     iterations=    10 aa    -0.436192       -0.806521        0.608982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89317334     iterations=     8 aa     0.897381       -0.879667        -1.68370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22641713     iterations=    14 aa     0.665727E-02    -2.36740       -0.738676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45755009     iterations=    12 aa      2.06259        0.931829       -0.348150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98518495     iterations=    12 aa     0.126000       -0.885634        0.429618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98518495     iterations=     9 aa      2.85072       -0.409063        -1.36635    
guidesymopt> BEST orientation guidesym value     -20.69943537     for aa      1.085392747        0.2527195370         1.929306689     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8394159     RMS=    0.4181311553E-02
guidesymcheck> mean and sd:         0.4514899220        0.3435877396 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4397398173        0.3449759275 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5795 E=    -120.754647916484     steps=  102 RMS= 0.59921E-02 Markov E=    -120.839415866954     t=      358.2
guidesymopt> initial guidesym value for identity orientation=    -19.72746200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37013290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28615057     iterations=    18 aa      1.10846        -1.80759       -0.219683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86946613     iterations=    12 aa     0.577665E-01     1.75236        0.274722E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81669784     iterations=    10 aa    -0.315315         1.93118        -1.06221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05293837     iterations=    17 aa      2.45737       -0.827946         1.53793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92902216     iterations=     9 aa      1.77289        0.156021        -1.98636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92832746     iterations=    14 aa      1.34827        -1.30920       -0.710135    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86946613     iterations=    10 aa    -0.938693E-01     1.75322        0.153560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28615057     iterations=     9 aa     -1.17777       -0.127589         1.69778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32577475     iterations=    19 aa     -2.10266         1.39684        -1.33511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.37013290     iterations=     8 aa     -1.04817        0.360116        -1.86017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90936754     iterations=     7 aa     -3.14870         1.02565       -0.257100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02560668     iterations=    22 aa      2.25637        0.869063       -0.241362E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82811292     iterations=     6 aa     0.473863        -2.90588        0.784294    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50455411     iterations=     8 aa    -0.447142       -0.998023        -2.11719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95045896     iterations=    12 aa    -0.277618        0.899088        -1.82274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86946613     iterations=    11 aa     -1.69171       -0.456789        -2.00123    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50455411     iterations=     9 aa    -0.218657       -0.993817        -1.74928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32577475     iterations=    14 aa     -1.67536         2.22215        -1.53884    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50455411     iterations=     8 aa     -2.29115        0.511265        0.645877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86816064     iterations=     8 aa     0.452896        0.386641         2.98194    
guidesymopt> BEST orientation guidesym value     -20.50455411     for aa    -0.2186566116       -0.9938170379        -1.749276937     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7546479     RMS=    0.5992115835E-02
guidesymcheck> mean and sd:         0.4879435699        0.4171702249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.7698748291        2.7698748291       -3.3363965839
guidesymcheck> mean and sd:         0.4847153819        0.3664006653 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.5999688245        1.7807915017       -3.5432178232
      23        1.6346265203        4.4045013495       -3.3363965839
guidesymcheck> suggest replacing atom       23 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5796 E=     -119.6151558493 steps=   68 RMS= 0.62809E-02                               t=      358.3
guidesymcheck> suggest replacing atom       64 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5797 E=     -120.0017854979 steps=  108 RMS= 0.78275E-02                               t=      358.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5798 E=    -120.651438520559     steps=  109 RMS= 0.72721E-02 Markov E=    -120.754647916484     t=      358.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5799 E=    -119.876496802728     steps=  139 RMS= 0.58715E-02 Markov E=    -120.754647916484     t=      358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5800 E=    -120.056574819073     steps=   74 RMS= 0.71721E-02 Markov E=    -120.754647916484     t=      358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5801 E=    -120.806786896231     steps=   75 RMS= 0.78695E-02 Markov E=    -120.754647916484     t=      358.6
guidesymopt> initial guidesym value for identity orientation=    -19.78175361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53771330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53771330     iterations=    16 aa      2.15636        0.662897       -0.462589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98483233     iterations=    11 aa     -2.04382        0.919022        0.416947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15459113     iterations=    16 aa     0.734465E-01    -1.39121        0.151961    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98483233     iterations=     9 aa      1.08539        0.523060         2.27106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54032384     iterations=     9 aa      2.35791        -1.13917        -1.26092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39754662     iterations=     8 aa    -0.748636        0.733990        0.123403    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98483233     iterations=    11 aa    -0.960210         2.01540       -0.359000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19594169     iterations=    14 aa    -0.306981         2.03421        -1.93240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54032384     iterations=    16 aa     -1.08937        0.725932        -2.60172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95324517     iterations=    18 aa      2.57232        -1.36465        0.155283    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98483233     iterations=    16 aa     -2.08042        0.849533        0.454528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00757773     iterations=     7 aa    -0.367033        -2.80956        0.680842    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28710601     iterations=     7 aa    -0.380389        -2.38062        0.712294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09930407     iterations=    12 aa    -0.104443        -1.38242         1.20464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39754662     iterations=    18 aa    -0.803678E-02     1.13594        -1.29688    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98483233     iterations=    21 aa    -0.349900         2.26816       -0.668226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01859553     iterations=    15 aa      1.10795       -0.412728       -0.898681    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98483233     iterations=    15 aa     -2.36150       -0.377731E-01    0.867055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97839218     iterations=    10 aa    -0.149404       -0.384438         3.12114    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98483233     iterations=    10 aa    -0.624622        -1.06213        -2.35900    
guidesymopt> BEST orientation guidesym value     -20.98483233     for aa    -0.6246216752        -1.062131467        -2.358996150     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8067869     RMS=    0.7869533879E-02
guidesymcheck> mean and sd:         0.4309712980        0.3598314986 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3977426326        0.3115793909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3733670246        2.6122598494       -2.7690555960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5802 E=    -120.239221778557     steps=  102 RMS= 0.69588E-02 Markov E=    -120.806786896231     t=      358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5803 E=    -120.807783891605     steps=   78 RMS= 0.78525E-02 Markov E=    -120.806786896231     t=      358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5804 E=    -119.540312347582     steps=   72 RMS= 0.69536E-02 Markov E=    -120.807783891605     t=      358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5805 E=    -119.753373661173     steps=  122 RMS= 0.37486E-02 Markov E=    -120.807783891605     t=      358.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5806 E=    -120.847955679629     steps=   71 RMS= 0.66221E-02 Markov E=    -120.807783891605     t=      358.8
guidesymopt> initial guidesym value for identity orientation=    -19.71785521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51047546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11178616     iterations=    18 aa      1.05553        -1.09055         1.33781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24233540     iterations=     7 aa     0.592424        0.598658        0.152794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07438890     iterations=    10 aa      1.35479        0.461218        0.364940E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99350467     iterations=    14 aa    -0.278709       -0.397091E-01     1.19347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09479747     iterations=     7 aa     0.355193         1.91151       -0.477682    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92173702     iterations=    11 aa     0.388656       -0.865719       -0.642297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00243784     iterations=    25 aa     0.238556E-01    0.278563        -1.55267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15414730     iterations=    10 aa     -1.13075        0.271117         1.44830    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92173702     iterations=    16 aa    -0.349249        -1.07088        -1.98171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94606335     iterations=     8 aa    -0.672053        -1.81654        -1.20537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96076358     iterations=     8 aa      1.12443        0.129734E-01   -0.160375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24233540     iterations=     7 aa     -2.42103        0.693733       -0.941006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28946058     iterations=    14 aa      1.11060        0.214379       -0.947025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51047546     iterations=     7 aa      1.27877         1.80536        0.110331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20373855     iterations=     9 aa     -1.82501        -1.51714        -1.50727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99350467     iterations=    14 aa      1.60229         2.64421        0.410540    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92173702     iterations=    12 aa     -1.83819         1.24474        0.228814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11986195     iterations=    13 aa    -0.984026         1.26687         1.39247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51047546     iterations=    11 aa      2.38254       -0.980157        -1.22686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51047546     iterations=    22 aa     -1.25613         2.23669         1.21399    
guidesymopt> BEST orientation guidesym value     -20.92173702     for aa     0.3886555159       -0.8657194021       -0.6422966529     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8479557     RMS=    0.6622073823E-02
guidesymcheck> mean and sd:         0.4310166289        0.3456248535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4123055809        0.3085727292 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5807 E=    -120.848493968191     steps=   57 RMS= 0.75341E-02 Markov E=    -120.847955679629     t=      358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5808 E=    -120.046523892886     steps=   84 RMS= 0.79159E-02 Markov E=    -120.848493968191     t=      359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5809 E=    -118.532439021878     steps=  108 RMS= 0.78449E-02 Markov E=    -120.848493968191     t=      359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5810 E=    -120.149310482760     steps=   86 RMS= 0.61967E-02 Markov E=    -120.848493968191     t=      359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5811 E=    -119.968562102632     steps=   60 RMS= 0.70847E-02 Markov E=    -120.848493968191     t=      359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5812 E=    -120.807408962569     steps=   89 RMS= 0.73651E-02 Markov E=    -120.848493968191     t=      359.2
guidesymopt> initial guidesym value for identity orientation=    -19.82104237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59435239    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03068107     iterations=    14 aa     -1.78422        -2.33538         1.45415    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03068107     iterations=    11 aa     -1.29238         1.80219       -0.157494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39857424     iterations=    17 aa    -0.968710        -1.15653         2.97454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03812322     iterations=    24 aa      1.38223        -2.90305       -0.434678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98749901     iterations=     8 aa      1.95587        -1.18188        0.828000    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03068107     iterations=    16 aa      1.08464        0.429663         2.15744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03085000     iterations=    18 aa      2.46444        -1.50276       -0.232568E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09635282     iterations=    10 aa     0.374655       -0.617603        -2.64251    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03068107     iterations=    11 aa     0.580015       -0.726491       -0.168130    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03068107     iterations=    18 aa     -2.33275        0.155494        0.789169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59435239     iterations=    10 aa     0.330009        -1.04731         1.85621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15306781     iterations=    10 aa     0.912865         1.62725        0.395528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19626816     iterations=    19 aa    -0.155411         2.11690        -2.02520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96633738     iterations=     9 aa      2.02838        -1.98078        0.355186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11752692     iterations=     6 aa     -1.84780        0.400175         1.71756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59435239     iterations=    14 aa    -0.322705       -0.893326        0.669076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39857424     iterations=    16 aa     0.457159        -2.23306       -0.613518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03177690     iterations=     9 aa      2.04635        -1.83300        0.732929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25298440     iterations=    13 aa     0.911247        -1.74674        0.777945E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29951932     iterations=     8 aa     0.469722        -1.62526        0.411812    
guidesymopt> BEST orientation guidesym value     -21.03068107     for aa     -1.784216077        -2.335384880         1.454152393     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8074090     RMS=    0.7365126544E-02
guidesymcheck> mean and sd:         0.4056040026        0.3236504117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4970630824        1.4970630824       -2.7800066239
guidesymcheck> mean and sd:         0.4260194888        0.3588422901 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5813 E=    -120.215659841363     steps=  101 RMS= 0.69553E-02 Markov E=    -120.807408962569     t=      359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5814 E=    -121.071208497917     steps=   89 RMS= 0.53934E-02 Markov E=    -120.807408962569     t=      359.3
guidesymopt> initial guidesym value for identity orientation=    -19.77207411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46997617    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96858885     iterations=    24 aa     0.606666       -0.760404       -0.187451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49590420     iterations=     8 aa      1.03442        -2.19531         1.41615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56185693     iterations=    15 aa    -0.460433E-01    -1.00671         1.24843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14332849     iterations=    13 aa     -2.24451        -1.54365        0.490455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41038650     iterations=    14 aa    -0.774352        -2.37574        -1.08446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31211683     iterations=    20 aa     0.954549       -0.542753        -2.29194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28089080     iterations=    11 aa      1.41495         1.26232        -1.11622    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96858885     iterations=    16 aa      1.22036         2.24942        -1.29086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07498449     iterations=     6 aa     -1.70028         1.32695        -1.06470    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96858885     iterations=    22 aa     -1.32041         1.72681       -0.140146    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96858885     iterations=     9 aa    -0.598848        -1.11157        -2.28468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21164002     iterations=    13 aa     -1.06985        -2.07635        -1.13163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41038650     iterations=    12 aa     0.303658         1.04893        -1.92478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49590420     iterations=    15 aa     -2.16226         1.04482        -1.38222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49590420     iterations=    20 aa      1.24362       -0.211303        -1.64373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12949071     iterations=    12 aa     -1.46605        0.116345       -0.977646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49590420     iterations=    16 aa      1.03503        -2.19521         1.41636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07234005     iterations=     9 aa      2.27322       -0.520737       -0.905034E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16670068     iterations=     9 aa     -2.44243        0.224486        -2.17742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49590420     iterations=    16 aa      1.15418        0.176085        -1.08725    
guidesymopt> BEST orientation guidesym value     -20.96858885     for aa     -1.320413394         1.726811465       -0.1401456325     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0712085     RMS=    0.5393353329E-02
guidesymcheck> mean and sd:         0.3957228428        0.2729614139 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4246797841        0.3438355952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.6470410538        2.0440271451       -3.7137709720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5815 E=    -121.070791986387     steps=   52 RMS= 0.76158E-02 Markov E=    -121.071208497917     t=      359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5816 E=    -120.083925597723     steps=   79 RMS= 0.59836E-02 Markov E=    -121.070791986387     t=      359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5817 E=    -120.392384641468     steps=   60 RMS= 0.74089E-02 Markov E=    -121.070791986387     t=      359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5818 E=    -120.230549924781     steps=  140 RMS= 0.75868E-02 Markov E=    -121.070791986387     t=      359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5819 E=    -120.103935062001     steps=   91 RMS= 0.72459E-02 Markov E=    -121.070791986387     t=      359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5820 E=    -120.321515716785     steps=   70 RMS= 0.79389E-02 Markov E=    -121.070791986387     t=      359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5821 E=    -121.070550244637     steps=   53 RMS= 0.78424E-02 Markov E=    -121.070791986387     t=      359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5822 E=    -120.716836087717     steps=   69 RMS= 0.65287E-02 Markov E=    -121.070550244637     t=      359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5823 E=    -120.331864151694     steps=   78 RMS= 0.70468E-02 Markov E=    -121.070550244637     t=      359.8
guidesymopt> initial guidesym value for identity orientation=    -19.70084924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40844674    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82034976     iterations=    14 aa     0.795077         2.33007        -1.15671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87396913     iterations=     8 aa    -0.274256        0.435780        -1.40421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85437811     iterations=     9 aa    -0.775562        -1.51609         1.50276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10896704     iterations=    12 aa     -1.76838       -0.276106E-02   -0.459662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26662277     iterations=    14 aa     0.825245        0.225569       -0.839858    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82034976     iterations=    10 aa     0.150771        -1.01953        -1.15314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40844674     iterations=    13 aa     0.796000         2.06914        0.381503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40844674     iterations=    12 aa     -1.44508         2.15397         1.28626    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82034976     iterations=    17 aa     -1.59386         1.47814        0.538399E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26662277     iterations=    11 aa     0.699913        0.448737       -0.269686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11589843     iterations=    10 aa     -1.74102         1.14784        0.664995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01720681     iterations=     9 aa     -1.52344        -1.38704        0.692289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98603424     iterations=    10 aa      2.00227       -0.501088E-01    -1.15130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80513889     iterations=    21 aa      2.68142        0.489097       -0.292282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26662277     iterations=    16 aa    -0.342811        0.990455         2.21300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11589843     iterations=    10 aa      1.46702         1.81763        -1.33083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88290904     iterations=    17 aa     -1.88112       -0.757610        -1.39221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80513889     iterations=     6 aa      2.76482       -0.353855       -0.457112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34969542     iterations=    11 aa    -0.966076        0.512266        0.900099E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26662277     iterations=    20 aa     0.930513E-02    -2.47657        0.826390    
guidesymopt> BEST orientation guidesym value     -20.82034976     for aa     -1.593855480         1.478139216        0.5383988822E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3318642     RMS=    0.7046770694E-02
guidesymcheck> mean and sd:         0.4051751524        0.2819964759 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4301802433        0.3242089384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5824 E=    -119.837694805730     steps=   72 RMS= 0.64909E-02 Markov E=    -120.331864151694     t=      359.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5825 E=    -120.350890301787     steps=  121 RMS= 0.69435E-02 Markov E=    -120.331864151694     t=      359.9
guidesymopt> initial guidesym value for identity orientation=    -19.69296706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45266257    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40228364     iterations=    11 aa      2.01211         1.13879         1.22709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16958762     iterations=     8 aa     -1.12706        -1.02139        -1.18134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30724628     iterations=    18 aa     -1.97384        -1.21886       -0.170003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40228364     iterations=    10 aa      1.61770         1.97801         1.54508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16048537     iterations=     8 aa      1.05820        0.976336        0.708513    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45266257     iterations=    12 aa    -0.361694E-01    -1.01540         1.22492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01564531     iterations=    14 aa      1.39637        0.959534E-01    0.154002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95916381     iterations=    14 aa    -0.157817         1.10152        -2.74263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04776179     iterations=    20 aa     -1.24734       -0.497520       -0.797494    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80993305     iterations=     9 aa     -1.96804        0.989466        0.379777    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80993305     iterations=    15 aa     -2.21140        -1.43328         1.35325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40228364     iterations=    15 aa      1.51579        -1.38546       -0.254907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88895278     iterations=     9 aa      2.94506       -0.702264        0.471089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07317255     iterations=     6 aa     -1.60754        -1.44832       -0.671699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20143119     iterations=     6 aa    -0.639866        -1.85920        0.345025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40228364     iterations=     8 aa      1.62966        -1.23861       -0.142146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04776179     iterations=    12 aa     -1.07364       -0.752216       -0.404586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03751212     iterations=    17 aa    -0.367829        -2.34659         1.44472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16048537     iterations=    11 aa     -1.39587         1.51805        -1.58497    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80993305     iterations=    10 aa    -0.752641        -1.08109        -2.47006    
guidesymopt> BEST orientation guidesym value     -20.80993305     for aa    -0.7526408863        -1.081088886        -2.470062417     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3508903     RMS=    0.6943525014E-02
guidesymcheck> mean and sd:         0.4415852466        0.3353735103 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4146313844        0.2850432491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5826 E=    -118.646028951484     steps=   93 RMS= 0.70695E-02 Markov E=    -120.350890301787     t=      360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5827 E=    -119.309799178379     steps=   93 RMS= 0.65714E-02 Markov E=    -120.350890301787     t=      360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5828 E=    -119.301552872000     steps=   90 RMS= 0.73865E-02 Markov E=    -120.350890301787     t=      360.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5829 E=    -120.055421171414     steps=  104 RMS= 0.43633E-02 Markov E=    -120.350890301787     t=      360.2
guidesymopt> initial guidesym value for identity orientation=    -19.48463239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40343815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84392208     iterations=     9 aa      1.40859         2.67131        0.299566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72709351     iterations=     6 aa     -1.08196        0.254654       -0.805812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99921500     iterations=     8 aa     -1.70535       -0.460231        -1.87581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83546819     iterations=    20 aa    -0.217105        0.320399         1.12961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31239523     iterations=     7 aa     -2.57146       -0.582746        0.880995    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57580569     iterations=    12 aa     0.198702E-02    -1.01486        -1.29385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03360386     iterations=    18 aa     -1.22479        -2.24831        -1.20281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66731897     iterations=    19 aa      2.40745        -1.54857       -0.529489    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57580569     iterations=     8 aa     -1.67915         1.43512        0.177192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43969574     iterations=     8 aa      2.04632        0.883562       -0.476911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26105020     iterations=     7 aa     -1.12194       -0.782096         2.01572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79725942     iterations=    11 aa     -2.14220         1.35511         1.14655    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57580569     iterations=    12 aa     -1.35832         1.73515       -0.452396E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99921500     iterations=     7 aa     -1.44936       -0.774566        -1.54359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84392208     iterations=    10 aa     0.835447         2.94386        0.331034    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57580569     iterations=     8 aa     -1.84878         1.23024        0.309984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85014360     iterations=     8 aa     -2.21921        0.517060        -1.46808    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57580569     iterations=    11 aa    -0.736566         2.10888       -0.408091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91781281     iterations=     8 aa     0.997266       -0.750599        -1.46631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26105020     iterations=    10 aa      2.04747        0.973374         1.17261    
guidesymopt> BEST orientation guidesym value     -20.57580569     for aa     -1.679154961         1.435122117        0.1771918848     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0554212     RMS=    0.4363276549E-02
guidesymcheck> mean and sd:         0.4425569809        0.3159131892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5927962375        1.5927962375       -3.5737469240
guidesymcheck> mean and sd:         0.5000256282        0.4704320136 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        2.1837550204        2.3719193350       -3.6716477699
      23        2.7957255067        3.8037356795       -2.8331885915
guidesymcheck> suggest replacing atom       23 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5830 E=     -119.6430172704 steps=   94 RMS= 0.76778E-02                               t=      360.2
guidesymcheck> suggest replacing atom       10 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5831 E=     -119.6120293914 steps=   79 RMS= 0.76001E-02                               t=      360.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5832 E=    -120.329539539471     steps=  102 RMS= 0.75094E-02 Markov E=    -120.055421171414     t=      360.3
guidesymopt> initial guidesym value for identity orientation=    -19.71555216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80823501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26559898     iterations=    12 aa    -0.812480        -2.03679       -0.968195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95380971     iterations=     9 aa      2.72216         1.39826       -0.190231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34899893     iterations=    15 aa     0.769485        0.564732       -0.502103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26559898     iterations=     6 aa      1.33066        -1.57025        0.349581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93165964     iterations=     9 aa     -1.76574       -0.467640        -1.26200    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80823501     iterations=    11 aa     -1.42455         2.22946         1.28253    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18805068     iterations=     9 aa     0.433262       -0.842920       -0.421044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80823501     iterations=    34 aa     0.702445        -1.04366         2.47593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34899893     iterations=    19 aa      1.14512       -0.396452        -2.24508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44689953     iterations=    19 aa      2.09505        0.840358         1.07590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34899893     iterations=    13 aa     -2.39162        0.235222E-01   -0.966822    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18805068     iterations=    13 aa     0.970410       -0.241234         1.15120    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18805068     iterations=    11 aa     -1.85383         1.22113        0.318034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80823501     iterations=    27 aa      1.35094         1.76341        0.133278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09357689     iterations=    10 aa    -0.256214        -1.80944        0.818727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34899893     iterations=    19 aa      3.32999       -0.312041         1.43419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32896053     iterations=    13 aa    -0.732295        -1.02452        0.293133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80823501     iterations=    13 aa     0.747639        -1.03649         2.53076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34899893     iterations=     9 aa     0.483823        -2.32346        0.926425    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18805068     iterations=    20 aa    -0.257979        -1.05295        -1.72670    
guidesymopt> BEST orientation guidesym value     -21.18805068     for aa     -1.853831014         1.221125559        0.3180340141     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3295395     RMS=    0.7509364946E-02
guidesymcheck> mean and sd:         0.3930975053        0.3281384603 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3985299954        0.3426463769 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5441262139        1.8995477591       -3.6491153881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5833 E=    -119.799984670276     steps=  156 RMS= 0.60517E-02 Markov E=    -120.329539539471     t=      360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5834 E=    -119.308294486382     steps=  116 RMS= 0.74804E-02 Markov E=    -120.329539539471     t=      360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5835 E=    -120.317610528965     steps=   72 RMS= 0.65280E-02 Markov E=    -120.329539539471     t=      360.6
guidesymopt> initial guidesym value for identity orientation=    -19.73781846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80972788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16401766     iterations=    11 aa     -1.69194        0.194891       -0.301915E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80972788     iterations=    17 aa     -1.07004        0.537923        -2.28100    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80972788     iterations=    23 aa    -0.505412         2.39040         1.01982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16401766     iterations=     7 aa      1.22680        0.969698         1.23438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17810147     iterations=    11 aa     -1.67033       -0.652552       -0.349943    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80972788     iterations=    14 aa    -0.827496       -0.442631       -0.550195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06962286     iterations=     9 aa      2.51341        -1.56892        0.753571    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25323862     iterations=    14 aa     0.107095       -0.995139        -1.08498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39060218     iterations=    11 aa     -1.87689        -1.17263       -0.383362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27426595     iterations=     8 aa    -0.205440         1.62519        0.163166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17810147     iterations=     9 aa    -0.390588        -1.87157         1.05501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16401766     iterations=    11 aa     0.180251        -1.89320        -2.13265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32189176     iterations=    10 aa      2.02912       -0.766315E-01    -1.06153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04628317     iterations=     9 aa    -0.505507         1.49218        -2.63846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80972788     iterations=    11 aa     -1.95764         2.00212         1.39685    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23291744     iterations=     9 aa    -0.665799E-01     1.37670        0.173307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89017981     iterations=     9 aa      2.73048        -1.33380        0.447477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06962286     iterations=     8 aa     0.355914        0.374515       -0.726839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10874018     iterations=    14 aa      2.88329       -0.433919         1.27805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16401766     iterations=     8 aa     -1.67752        0.302695       -0.125375    
guidesymopt> BEST orientation guidesym value     -21.25323862     for aa     0.1070946086       -0.9951394407        -1.084977339     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3176105     RMS=    0.6528022462E-02
guidesymcheck> mean and sd:         0.3978494444        0.3474233338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3921817469        0.3400373020 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5836 E=    -119.881873455442     steps=   94 RMS= 0.72812E-02 Markov E=    -120.317610528965     t=      360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5837 E=    -120.250915084002     steps=   76 RMS= 0.54128E-02 Markov E=    -120.317610528965     t=      360.7
guidesymopt> initial guidesym value for identity orientation=    -19.94566041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49795549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94665920     iterations=    12 aa     0.629369       -0.761981       -0.102878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49795549     iterations=    15 aa      1.84233        -1.54177        -1.61162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31649103     iterations=     8 aa     -1.96815       -0.343877        -2.07975    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94665920     iterations=    15 aa     -1.06738        -1.01957        -2.74118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29775305     iterations=    16 aa     0.892071E-01   -0.883177         2.48780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48560172     iterations=    21 aa    -0.272218         2.35606        0.899208    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94665920     iterations=    18 aa     0.390384       -0.927883       -0.637955    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94665920     iterations=    21 aa    -0.656759        -1.10979        -2.29511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11308460     iterations=    14 aa     -1.96278        -2.19134        0.392835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19369559     iterations=     6 aa      2.09358        -1.74256       -0.840365E-03
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34763800     iterations=    20 aa     -1.54655        -1.14668        -1.26520    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94665920     iterations=    19 aa     -2.20909        -1.43088         1.39628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49795549     iterations=     7 aa      2.02689        0.636067E-01   -0.812213    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94665920     iterations=     9 aa     0.274830       -0.985602       -0.868303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54012481     iterations=    11 aa      1.20851       -0.267384        -2.10177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42722559     iterations=     8 aa      1.72620       -0.759705       -0.161331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18383767     iterations=    16 aa    -0.123884        0.374786        -2.02446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55970046     iterations=     9 aa     -1.02086        0.258249        0.662989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11308460     iterations=    14 aa     -2.76022        0.602387       -0.298222E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97364031     iterations=    12 aa    -0.360980        -1.69637       -0.998368    
guidesymopt> BEST orientation guidesym value     -20.94665920     for aa     0.3903843613       -0.9278825955       -0.6379554055     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2509151     RMS=    0.5412816425E-02
guidesymcheck> mean and sd:         0.4146713995        0.3269925403 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8785359625        1.8785359625       -3.1996955736
guidesymcheck> mean and sd:         0.4183858503        0.3127989700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7517325971        2.3456821970       -3.8089537634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5838 E=    -120.227622142558     steps=  107 RMS= 0.78216E-02 Markov E=    -120.250915084002     t=      360.8
guidesymopt> initial guidesym value for identity orientation=    -19.92784183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57295967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51848706     iterations=    12 aa     0.278675        0.947989        0.789702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02557673     iterations=    16 aa      1.13971        0.570744         2.32121    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02557673     iterations=    16 aa    -0.576889        -1.09824        -2.21356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57295967     iterations=    17 aa      2.04627       -0.885900        -1.33110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63957457     iterations=    10 aa      1.25436         1.69910        0.219555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61960560     iterations=    12 aa     -1.11935         2.29664         1.18750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25053657     iterations=     8 aa     0.583242        0.226590       -0.941632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27192923     iterations=     8 aa     0.736521        0.171742         2.01137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11806943     iterations=    14 aa      2.55386       -0.941509         1.51874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51848706     iterations=    12 aa     0.833246        0.505447       -0.571997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28946382     iterations=    15 aa      1.10365        -1.65510        0.183361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06185094     iterations=    10 aa    -0.305400E-01   -0.202092         1.35374    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02557673     iterations=    19 aa      1.05380         2.26864        -1.22011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57295967     iterations=    14 aa     0.829192         1.82135        0.628536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61960560     iterations=    10 aa    -0.432453         2.37554        0.963003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45120452     iterations=    10 aa     -1.07917       -0.518199         1.90646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28946382     iterations=    12 aa      1.05060        -1.68713        0.143087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63957457     iterations=     8 aa     -1.07107       -0.202535        -1.02222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51848706     iterations=    18 aa     0.873772        0.448437       -0.702575    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02557673     iterations=    19 aa     0.795160       -0.568820        0.378509    
guidesymopt> BEST orientation guidesym value     -21.02557673     for aa    -0.5768890118        -1.098243103        -2.213561535     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2276221     RMS=    0.7821646093E-02
guidesymcheck> mean and sd:         0.4458245570        0.3864336706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8307683365        1.8307683365       -3.3146864705
guidesymcheck> mean and sd:         0.4188124438        0.3255621598 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5839 E=    -119.637002013159     steps=   74 RMS= 0.79826E-02 Markov E=    -120.227622142558     t=      360.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5840 E=    -119.615400350002     steps=  108 RMS= 0.74079E-02 Markov E=    -120.227622142558     t=      360.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5841 E=    -120.330659089981     steps=   72 RMS= 0.78076E-02 Markov E=    -120.227622142558     t=      361.0
guidesymopt> initial guidesym value for identity orientation=    -19.94838054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40168288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26976537     iterations=     6 aa      1.45757       -0.416522       -0.302114    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14317810     iterations=    18 aa    -0.134172        -1.09405        -1.60661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66786737     iterations=     8 aa    -0.445621         2.40207        0.949079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23708188     iterations=     7 aa     -1.93734       -0.126675        -2.22530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20344562     iterations=    10 aa      1.85106       -0.426014         1.68129    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14317810     iterations=    13 aa    -0.470914        -1.11490        -2.09474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47563047     iterations=    27 aa      2.08196       -0.287098       -0.980436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26843863     iterations=     8 aa     0.529457         1.30145       -0.988637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95993488     iterations=     6 aa      3.11877        0.432878E-01    0.242665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47563047     iterations=     9 aa     0.657201E-01     2.15820         1.14034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40168288     iterations=    20 aa      1.27775       -0.518867        -1.92958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52485373     iterations=    13 aa     0.742745        -1.04672       -0.745483E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20344562     iterations=     8 aa      2.20314        0.519461         2.21417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26976537     iterations=     9 aa     0.507358         1.93453         2.09926    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52495891     iterations=    14 aa     -1.71117         2.53921        -1.30395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52495891     iterations=     8 aa     -1.26790        -1.94552        0.167960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47563047     iterations=    14 aa    -0.326662        -1.22323         1.18343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29276878     iterations=     6 aa     -1.85158        0.161412         2.31266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31764454     iterations=    15 aa    -0.495510       -0.595342E-01    -1.36958    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14317810     iterations=    10 aa     -1.17379         1.83192       -0.217524    
guidesymopt> BEST orientation guidesym value     -21.14317810     for aa    -0.4709135366        -1.114898031        -2.094744882     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3306591     RMS=    0.7807627913E-02
guidesymcheck> mean and sd:         0.4312241111        0.3849051073 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0489785630        2.0489785630       -3.2440740785
guidesymcheck> mean and sd:         0.4034328458        0.3203937649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4081300303        1.9835801279       -2.9969178088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5842 E=    -119.155097735883     steps=   78 RMS= 0.77765E-02 Markov E=    -120.330659089981     t=      361.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5843 E=    -119.681898134640     steps=   99 RMS= 0.79671E-02 Markov E=    -120.330659089981     t=      361.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5844 E=    -120.288672282170     steps=   81 RMS= 0.75276E-02 Markov E=    -120.330659089981     t=      361.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5845 E=    -120.560751905170     steps=   86 RMS= 0.50521E-02 Markov E=    -120.330659089981     t=      361.2
guidesymopt> initial guidesym value for identity orientation=    -20.02182002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59219722    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71667564     iterations=    22 aa     -1.11445       -0.538683E-01    -1.31432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61921797     iterations=    10 aa    -0.559601E-01    -2.45821        0.692983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29610337     iterations=    10 aa    -0.545809        -1.29511        -1.70991    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01863905     iterations=    10 aa    -0.756284        -1.02977        -2.49832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71667564     iterations=     8 aa     -1.14005        0.490551E-01    -1.47642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31392815     iterations=     6 aa     0.662697         1.79809         1.96254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61921797     iterations=    18 aa      2.65616        -1.53843         1.26119    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01863905     iterations=     8 aa     -2.05720        0.905531        0.446772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27441413     iterations=    13 aa     0.586779E-01    -2.28465        -1.53742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59219722     iterations=    14 aa     -2.21551       -0.610992       -0.611557    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01863905     iterations=    13 aa    -0.749342        -1.03104        -2.48993    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49504941     iterations=     7 aa     0.682232        -2.78406       -0.368364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71667564     iterations=    11 aa     0.105379        -1.15786         1.59708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60255422     iterations=    15 aa    -0.695085        -2.24564        -1.23272    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01863905     iterations=    15 aa      2.98066         1.08243        -1.46676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39828670     iterations=    13 aa     -2.17531       -0.414693       -0.405345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08828300     iterations=     7 aa     -2.08067        0.168593       -0.183176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71667564     iterations=    17 aa     0.847137        -1.15540         2.51415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10014983     iterations=    13 aa    -0.534323         1.73922         1.47775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13763860     iterations=     9 aa      1.13246         1.44693       -0.853500    
guidesymopt> BEST orientation guidesym value     -21.01863905     for aa      2.980661112         1.082426951        -1.466756185     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5607519     RMS=    0.5052108905E-02
guidesymcheck> mean and sd:         0.4160078095        0.3636875660 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.5458574402        1.5458574402       -2.7709141458
      41        1.7929001865        1.7929001865       -3.8313538600
guidesymcheck> suggest replacing atom       41 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5846 E=     -119.7699386355 steps=  144 RMS= 0.78153E-02                               t=      361.3
guidesymcheck> suggest replacing atom       43 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5847 E=     -120.0944924267 steps=   79 RMS= 0.76300E-02                               t=      361.4
guidesymcheck> mean and sd:         0.4203559075        0.3733880695 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6449949085        1.7655463348       -3.4513433983
      37        1.7913073570        2.2624777468       -3.6673798240
guidesymcheck> suggest replacing atom       37 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5848 E=     -120.6190944979 steps=   84 RMS= 0.62372E-02                               t=      361.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5849 E=     -119.7001843128 steps=   79 RMS= 0.68574E-02                               t=      361.5
guidesymcheck> new minimum improves the energy from     -120.5607519     to     -120.6190945    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5850 E=    -120.623134480670     steps=  124 RMS= 0.48160E-02 Markov E=    -120.619094497876     t=      361.5
guidesymopt> initial guidesym value for identity orientation=    -20.21731060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09503322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72442314     iterations=    19 aa     -1.19720       -0.284782         1.60886    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09503322     iterations=    16 aa     -1.48940         1.67069       -0.448561E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51750317     iterations=     6 aa    -0.807595       -0.419009       -0.663800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51750317     iterations=    13 aa      1.86516         1.27962       -0.250165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77446727     iterations=    14 aa    -0.897521E-01    0.864791         1.47567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72442314     iterations=    16 aa     0.637145        -2.04505       -0.724799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72442314     iterations=     8 aa    -0.361665E-01     1.21802        -1.54856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44935081     iterations=    21 aa      1.52677         1.26044       -0.309614    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32039018     iterations=    11 aa      2.21939       -0.325800         1.87189    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09503322     iterations=    12 aa     -1.77375         1.37186        0.155201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57468847     iterations=     9 aa     -2.19801       -0.230509        -1.03806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72442314     iterations=    16 aa     0.325847        -2.16706       -0.898691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09985033     iterations=     6 aa     -1.86451       -0.730891         1.38693    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09503322     iterations=    15 aa     -2.38715       -0.238239E-01    0.840370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77446727     iterations=     9 aa     0.360211        0.705979        0.392109    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09503322     iterations=     8 aa    -0.828573       -0.994039        -2.65097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48009273     iterations=     9 aa     -1.41950       -0.977727        0.911416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72442314     iterations=    16 aa      1.65988        -1.21834        0.470708E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48009273     iterations=     8 aa      1.08821        -1.25898        -1.35085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96159292     iterations=     9 aa     0.771575         2.60883        0.167719    
guidesymopt> BEST orientation guidesym value     -21.09503322     for aa     -2.387147336       -0.2382391062E-01    0.8403701468     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6231345     RMS=    0.4815953744E-02
guidesymcheck> mean and sd:         0.4216770291        0.3284251679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6094502972        1.6094502972       -3.8055140030
guidesymcheck> mean and sd:         0.4243202848        0.3321682039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4617145484        1.5626176876       -3.3161222839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5851 E=    -118.591909820651     steps=   74 RMS= 0.71242E-02 Markov E=    -120.623134480670     t=      361.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5852 E=    -118.873193815310     steps=  140 RMS= 0.79192E-02 Markov E=    -120.623134480670     t=      361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5853 E=    -120.742594229014     steps=   97 RMS= 0.57338E-02 Markov E=    -120.623134480670     t=      361.8
guidesymopt> initial guidesym value for identity orientation=    -20.19491957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60005219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78725435     iterations=    10 aa    -0.504995E-01    -2.44382        0.652109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78725435     iterations=    12 aa     0.913281       -0.876290        -2.99472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48678057     iterations=    21 aa     -1.36515        0.840088        -2.52753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34649258     iterations=    20 aa    -0.387910        0.994476E-01    0.780139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13061622     iterations=    11 aa    -0.947350         2.74485       -0.629981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38183612     iterations=    10 aa     0.719937         2.96827        0.255307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42551166     iterations=    11 aa    -0.818976       -0.495955       -0.521837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34649258     iterations=    10 aa    -0.216821        0.333945       -0.688518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67429234     iterations=    11 aa      2.12989        0.610696         1.09116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19499135     iterations=     7 aa      1.37942        -2.56133        -1.17728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26261341     iterations=    10 aa     -1.25332       -0.901202        -1.67955    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10121503     iterations=     9 aa     0.872410       -0.377854        0.768119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99000270     iterations=    11 aa      1.14795        0.764326       -0.235860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50383447     iterations=    13 aa      2.36058       -0.318117        0.698318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48653646     iterations=    10 aa     0.953452        -1.40107        -1.44033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44252315     iterations=     7 aa     -1.14058        0.178519        -2.13974    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10121503     iterations=    14 aa     0.912950       -0.305361        0.926531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67429234     iterations=     9 aa     0.525758         1.37640        -2.26976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24311905     iterations=    11 aa     -1.69992        0.511351         1.79683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48678057     iterations=    15 aa     0.107678        -1.21775         1.28730    
guidesymopt> BEST orientation guidesym value     -21.10121503     for aa     0.8724101234       -0.3778541964        0.7681185554     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7425942     RMS=    0.5733804655E-02
guidesymcheck> mean and sd:         0.4546339720        0.3844001143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.9661419075        1.9661419075       -3.5340589374
guidesymcheck> mean and sd:         0.4500108868        0.3652628759 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.6417987970        1.7276122270       -3.8124722166
      64        1.6608559297        1.7448985130       -3.8216351329
guidesymcheck> suggest replacing atom       64 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5854 E=     -119.2562645061 steps=   83 RMS= 0.59141E-02                               t=      361.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5855 E=     -120.3929539032 steps=   67 RMS= 0.73141E-02                               t=      361.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5856 E=    -120.393229260687     steps=  116 RMS= 0.59859E-02 Markov E=    -120.742594229014     t=      361.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5857 E=    -119.260199944528     steps=  122 RMS= 0.76661E-02 Markov E=    -120.742594229014     t=      362.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5858 E=    -119.276867220431     steps=  112 RMS= 0.71253E-02 Markov E=    -120.742594229014     t=      362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5859 E=    -120.741810636594     steps=   55 RMS= 0.67889E-02 Markov E=    -120.742594229014     t=      362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5860 E=    -120.026552756557     steps=  106 RMS= 0.57883E-02 Markov E=    -120.741810636594     t=      362.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5861 E=    -120.891226218320     steps=  116 RMS= 0.47721E-02 Markov E=    -120.741810636594     t=      362.2
guidesymopt> initial guidesym value for identity orientation=    -20.18402490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24487424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16458598     iterations=    20 aa      1.54875         1.11263        -1.48481    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03571870     iterations=    10 aa     0.820155       -0.462715        0.616516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47500005     iterations=    10 aa    -0.498426       -0.688663        0.175273    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03571870     iterations=     9 aa    -0.441516         2.23623       -0.574332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19836068     iterations=    12 aa    -0.234122       -0.794653E-01    0.515796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39642437     iterations=    26 aa      1.09821        0.829505        -3.08309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09469016     iterations=     7 aa     -1.31483       -0.299869        0.745052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47500005     iterations=    16 aa    -0.577095         2.42829        0.919597    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03571870     iterations=    21 aa     -1.48306         1.64682        0.959487E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39642437     iterations=     8 aa    -0.924304       -0.822814         2.79197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91211989     iterations=    14 aa    -0.410212         1.71163         1.26423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05806527     iterations=     7 aa      2.26155       -0.422041        -2.21139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57581703     iterations=    11 aa      1.86780       -0.917379        0.263784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39954419     iterations=     9 aa    -0.861784E-01    -2.65430        0.785275    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03571870     iterations=    12 aa     0.993146       -0.136849         1.30915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19836068     iterations=    20 aa      2.32820         1.78079        0.198841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68463782     iterations=    10 aa     -2.27729         1.32998        -1.17395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16458598     iterations=     8 aa     -1.06378        -1.21913        -1.25315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39954419     iterations=    10 aa     -2.45836       -0.398324       -0.338596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68463782     iterations=    11 aa     0.783647        0.406172       -0.483955    
guidesymopt> BEST orientation guidesym value     -21.03571870     for aa     0.9931464827       -0.1368494178         1.309145196     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8912262     RMS=    0.4772119498E-02
guidesymcheck> mean and sd:         0.4209837104        0.3129258446 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4279667962        0.3242265497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4819391974        2.7737939831       -3.7125745621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5862 E=    -120.870592060651     steps=   48 RMS= 0.78362E-02 Markov E=    -120.891226218320     t=      362.3
guidesymopt> initial guidesym value for identity orientation=    -20.24254211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04323120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91526568     iterations=    10 aa     0.784425E-01   -0.294585        -1.70454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40895026     iterations=    11 aa     0.326675       -0.927127        -1.28472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76222071     iterations=     8 aa     -1.64621        -1.56080        0.495465E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31807419     iterations=     7 aa     -2.90251         1.24921        0.107532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09734832     iterations=    22 aa     0.222401         1.31041       -0.631436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09734832     iterations=     7 aa     -1.10132        -1.65417        -1.07583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60224965     iterations=    11 aa     -1.98123        -1.99322        -1.63127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50039222     iterations=    17 aa    -0.495572E-01     2.41696        0.752674    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04323120     iterations=     9 aa     0.704061       -0.609935        0.257728    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13585619     iterations=    16 aa      1.35015         2.86561        0.576703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50039222     iterations=    10 aa    -0.749271       -0.431300       -0.585305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09345678     iterations=    17 aa     -2.06214        0.394371         2.36324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06793105     iterations=    10 aa     -1.56621        -1.16030       -0.789380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21006116     iterations=    12 aa    -0.746414        -1.36217       -0.890429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76222071     iterations=    17 aa     -2.35224       -0.174254       -0.655867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09734832     iterations=    15 aa    -0.566353E-01     1.30620       -0.271731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19944091     iterations=     8 aa    -0.912962         1.16001       -0.775181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00311415     iterations=     6 aa     0.600326       -0.174709         2.72757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31807419     iterations=    14 aa     0.286319E-02   -0.776460E-01     1.46217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13585619     iterations=     8 aa      2.73319        0.996137        0.457590    
guidesymopt> BEST orientation guidesym value     -21.04323120     for aa      1.283223907         2.232506878        -1.219657099     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8705921     RMS=    0.7836207949E-02
guidesymcheck> mean and sd:         0.4470082526        0.3412434648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5573190083        1.5573190083       -3.7249640657
guidesymcheck> mean and sd:         0.4321871603        0.3157508282 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5863 E=    -120.670000447639     steps=   86 RMS= 0.60952E-02 Markov E=    -120.870592060651     t=      362.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5864 E=    -120.553922521477     steps=   65 RMS= 0.73547E-02 Markov E=    -120.870592060651     t=      362.4
guidesymopt> initial guidesym value for identity orientation=    -20.29826866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16645758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94410308     iterations=    22 aa      1.05220       -0.478445        -2.33118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24624879     iterations=     7 aa      1.15517        -1.33938       -0.553277    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16645758     iterations=    13 aa    -0.927539       -0.955008        -2.65954    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16645758     iterations=    16 aa     -1.74090         1.38579        0.211698    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16645758     iterations=    12 aa     -2.40701       -0.126742        0.953549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87048662     iterations=    16 aa     0.799825        -1.98570       -0.525089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26565321     iterations=    14 aa     -1.53494        0.186847         1.78756    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16645758     iterations=    13 aa     0.808303         2.33169        -1.06076    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16645758     iterations=     8 aa     -2.09489        0.866541        0.513882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41618649     iterations=     6 aa    -0.250467       -0.404653E-04   -0.939891E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17141218     iterations=     5 aa      1.56656       -0.138849        -1.03686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93936269     iterations=    10 aa     0.683870       -0.747641        -1.59843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87048662     iterations=     7 aa      2.04146       -0.645732        0.527437    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16645758     iterations=    12 aa     0.905349       -0.331298        0.950356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58907608     iterations=    13 aa    -0.359534         2.37268         1.37457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94410308     iterations=    26 aa      1.03118        -2.33888         1.10108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41618649     iterations=    18 aa      1.55451         2.54865        0.311105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10459147     iterations=     8 aa     0.483179        -1.25040         1.37416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87048662     iterations=    10 aa      1.12167        -1.78952       -0.316096    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16645758     iterations=    15 aa     -2.23177        -1.60079         1.36398    
guidesymopt> BEST orientation guidesym value     -21.16645758     for aa    -0.9275391765       -0.9550082545        -2.659539596     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5539225     RMS=    0.7354686496E-02
guidesymcheck> mean and sd:         0.4162036428        0.3048099015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.3584403244        1.3584403244       -3.7593363183
guidesymcheck> mean and sd:         0.4419858288        0.3355187988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5865 E=    -120.643353015019     steps=   98 RMS= 0.79130E-02 Markov E=    -120.553922521477     t=      362.5
guidesymopt> initial guidesym value for identity orientation=    -20.15627939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07306290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99882060     iterations=    10 aa     -1.58454        0.479842         1.78473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58594507     iterations=    13 aa      2.23421        0.101471       -0.799648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58594507     iterations=    10 aa     0.648229E-01    -1.15006         1.59939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58594507     iterations=     9 aa     -1.05084         1.07429        -2.69266    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07306290     iterations=    14 aa      1.01473       -0.104253         1.44867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69752875     iterations=     9 aa    -0.774092        0.677765        0.825029E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18726894     iterations=    11 aa    -0.228103       -0.847702E-01    0.676835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68013752     iterations=    11 aa     -1.03226       -0.433991         2.33294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07318520     iterations=     6 aa      1.76843        0.333944E-01    0.701910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98942332     iterations=    20 aa     0.356018E-01     1.00235         1.56087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09291593     iterations=     8 aa     -1.53699        -1.90495         1.50009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21840347     iterations=    11 aa    -0.847749        -1.24672         1.06040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98942332     iterations=    16 aa     0.781279E-01    0.988275         1.48171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23833613     iterations=     9 aa     -1.24426        -1.27211       -0.966850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23833613     iterations=     9 aa      1.27031        0.969558        -1.27802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00639291     iterations=     8 aa     0.143244        -1.88992        0.854059    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07306290     iterations=    28 aa    -0.814520         2.08536       -0.340371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58594507     iterations=    18 aa     0.101337        -1.15789         1.65395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61858529     iterations=    11 aa     0.262521        -1.34909         2.13727    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69752875     iterations=    11 aa      1.72570        -1.22781        0.174172    
guidesymopt> BEST orientation guidesym value     -21.07306290     for aa    -0.8145203257         2.085361528       -0.3403712674     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6433530     RMS=    0.7912977419E-02
guidesymcheck> mean and sd:         0.4196350797        0.3112956940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3810419608        1.3810419608       -3.5218155261
guidesymcheck> mean and sd:         0.4008705591        0.2788293638 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5866 E=    -118.690521619961     steps=   96 RMS= 0.75269E-02 Markov E=    -120.643353015019     t=      362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5867 E=    -120.421697413414     steps=   85 RMS= 0.77693E-02 Markov E=    -120.643353015019     t=      362.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5868 E=    -120.602774551303     steps=  162 RMS= 0.61578E-02 Markov E=    -120.643353015019     t=      362.8
guidesymopt> initial guidesym value for identity orientation=    -20.32174783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04767577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42726293     iterations=    11 aa    -0.145893         1.55118        0.118615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01844730     iterations=    10 aa     -1.34832         1.77435       -0.213469E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35869438     iterations=    16 aa    -0.168198       -0.468475         1.26531    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29894378     iterations=     8 aa    -0.853110        -1.17310        0.335317    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04767577     iterations=    10 aa    -0.996633       -0.638750E-01    -1.45461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60558510     iterations=    12 aa      1.21812        -1.05875        -1.02698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60558510     iterations=    10 aa     -1.11680         1.38266        -1.24423    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04767577     iterations=    18 aa      1.14428         1.93106        0.201238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01844730     iterations=    15 aa    -0.783843       -0.957850        -2.46136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18323290     iterations=     9 aa     -1.80704        0.167157        -1.86691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80789582     iterations=    12 aa     0.918797        -2.00697       -0.274986    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60558510     iterations=     9 aa    -0.213919        -2.23549         2.13643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82205051     iterations=    18 aa     0.303021        -2.29211       -0.818537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26104781     iterations=     8 aa     -1.05482        -2.61773       -0.562286E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04767577     iterations=    15 aa    -0.555068       -0.714951        0.112338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44775087     iterations=     5 aa    -0.481828E-01   -0.188663         2.72807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01522019     iterations=    10 aa      1.08682       -0.304683        -2.09966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01844730     iterations=    13 aa     -1.66681        -2.63238         1.44434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01844730     iterations=    18 aa     0.339537       -0.861137       -0.545608    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04767577     iterations=    12 aa     -1.76909         2.06548         1.30812    
guidesymopt> BEST orientation guidesym value     -21.04767577     for aa      1.144284864         1.931058009        0.2012384565     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6027746     RMS=    0.6157782186E-02
guidesymcheck> mean and sd:         0.4384880620        0.3529338527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6752182584        1.6752182584       -3.5423268527
guidesymcheck> mean and sd:         0.4380972435        0.3680654090 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.6141428999        2.3239081317       -3.2317377943
      41        1.7636431454        1.8515297411       -2.8853895656
guidesymcheck> suggest replacing atom       41 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5869 E=     -120.3483266293 steps=   66 RMS= 0.75523E-02                               t=      362.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5870 E=     -120.1238186195 steps=   79 RMS= 0.78866E-02                               t=      362.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5871 E=    -119.665118869949     steps=  103 RMS= 0.62469E-02 Markov E=    -120.602774551303     t=      362.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5872 E=    -120.917381423178     steps=  107 RMS= 0.58852E-02 Markov E=    -120.602774551303     t=      363.0
guidesymopt> initial guidesym value for identity orientation=    -20.35913166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33846250    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33846250     iterations=    11 aa      2.12598        0.773546       -0.467589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28709841     iterations=    11 aa      1.63187       -0.771591       -0.351862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02224230     iterations=    13 aa      1.01083        -1.99412       -0.444825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50483406     iterations=    21 aa     -1.37052        -1.23532        -1.02055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94676417     iterations=    11 aa    -0.339278        -1.11412        -1.86035    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33846250     iterations=     7 aa      2.07688        -1.81314        -1.36342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02224230     iterations=    14 aa      1.14131        -1.90896       -0.368825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02224230     iterations=    11 aa    -0.822988        0.468808        0.337545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02224230     iterations=    11 aa      2.10127         1.58658         1.30771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15107342     iterations=    12 aa     -2.39974         1.03882        -1.10665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50483406     iterations=    14 aa      1.80994        -1.02397         1.64463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15107342     iterations=    30 aa     -2.37433         1.15492        -1.13557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56927400     iterations=    10 aa    -0.102997       -0.620004E-01    -2.57926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94676417     iterations=    14 aa    -0.351715        -1.11446        -1.87805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18040277     iterations=    10 aa    -0.419727       -0.308564        0.202453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15107342     iterations=    17 aa     -2.26807       -0.613306       -0.535786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94676417     iterations=    11 aa      2.48012         1.54713        -1.54257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56927400     iterations=    18 aa     0.209225E-01   -0.870587E-01   -0.518713E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54825190     iterations=    13 aa     -1.15674        -1.31485         1.36064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54825190     iterations=     8 aa      1.36760       -0.897301       -0.841670    
guidesymopt> BEST orientation guidesym value     -21.33846250     for aa      2.076881773        -1.813144133        -1.363424934     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9173814     RMS=    0.5885214350E-02
guidesymcheck> mean and sd:         0.4096891161        0.3664586570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7509430631        1.7509430631       -3.1020663685
guidesymcheck> mean and sd:         0.3962651887        0.3504906495 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5514417711        1.6109508332       -2.7431414213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5873 E=    -120.917054337558     steps=   71 RMS= 0.59904E-02 Markov E=    -120.917381423178     t=      363.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5874 E=    -119.676667485542     steps=  117 RMS= 0.71646E-02 Markov E=    -120.917054337558     t=      363.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5875 E=    -120.887160347711     steps=   66 RMS= 0.69775E-02 Markov E=    -120.917054337558     t=      363.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5876 E=    -119.834462520786     steps=  125 RMS= 0.79910E-02 Markov E=    -120.917054337558     t=      363.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5877 E=    -119.663732732521     steps=  109 RMS= 0.75362E-02 Markov E=    -120.917054337558     t=      363.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5878 E=    -120.159632540840     steps=   74 RMS= 0.74052E-02 Markov E=    -120.917054337558     t=      363.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5879 E=    -119.500744646495     steps=  118 RMS= 0.61422E-02 Markov E=    -120.917054337558     t=      363.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5880 E=    -120.916243222450     steps=   54 RMS= 0.73830E-02 Markov E=    -120.917054337558     t=      363.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5881 E=    -120.051539425271     steps=   74 RMS= 0.69059E-02 Markov E=    -120.916243222450     t=      363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5882 E=    -120.654721296609     steps=   90 RMS= 0.76636E-02 Markov E=    -120.916243222450     t=      363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5883 E=    -120.160753931393     steps=  104 RMS= 0.72974E-02 Markov E=    -120.916243222450     t=      363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5884 E=    -120.915442174795     steps=   56 RMS= 0.66076E-02 Markov E=    -120.916243222450     t=      363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5885 E=    -120.838148589980     steps=   81 RMS= 0.64203E-02 Markov E=    -120.915442174795     t=      363.7
guidesymopt> initial guidesym value for identity orientation=    -20.58407837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72563532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41587003     iterations=    10 aa     -2.61358         1.82975       -0.539777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40777064     iterations=     9 aa     -1.38264        0.989707         1.33357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46438107     iterations=    12 aa    -0.425102       -0.383013         3.01040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68703798     iterations=    10 aa      1.73158        0.352689        -1.99509    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21671055     iterations=    13 aa     0.652910        -1.08058         2.45711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11316075     iterations=    18 aa     0.889312        0.237602        -1.09852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90666689     iterations=    25 aa    -0.840198       -0.912657        -2.45849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03911771     iterations=     5 aa     -1.63415        -2.10384        -1.32169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03911771     iterations=    11 aa     -1.10984       -0.547876         2.36572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10345526     iterations=    23 aa     0.667067        0.562480       -0.767589E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11316075     iterations=    19 aa     0.950675        0.889174E-01    -1.40853    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10345526     iterations=    22 aa    -0.155186         1.00831         1.82012    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03911771     iterations=    13 aa     -1.63911        -2.10171        -1.32286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90666689     iterations=    45 aa      1.14796        0.552451         2.55148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22549831     iterations=    13 aa    -0.560432        0.605628         1.33230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86278391     iterations=    22 aa      1.05955       -0.545200         1.31399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50307437     iterations=     8 aa     -1.34245        0.659279         1.30343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43585064     iterations=     8 aa     0.946853        -1.21381         1.36121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02329732     iterations=    22 aa     0.178477         1.09548        -1.87932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72563532     iterations=     7 aa    -0.531522E-01   -0.780018E-01    -2.06949    
guidesymopt> BEST orientation guidesym value     -21.21671055     for aa     0.6529101370        -1.080581372         2.457111210     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8381486     RMS=    0.6420304695E-02
guidesymcheck> mean and sd:         0.4279594878        0.3424088722 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.4898067920        1.4898067920       -3.1920783595
      41        1.5398998036        1.5398998036       -3.0177893107
guidesymcheck> suggest replacing atom       41 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5886 E=     -120.2349698152 steps=   87 RMS= 0.70929E-02                               t=      363.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5887 E=     -119.6253405317 steps=   58 RMS= 0.60809E-02                               t=      363.8
guidesymcheck> mean and sd:         0.4469991939        0.3705842745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7787664429        2.3948294819       -3.8443847283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5888 E=    -119.588114127444     steps=  105 RMS= 0.78454E-02 Markov E=    -120.838148589980     t=      363.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5889 E=    -120.715225220921     steps=   71 RMS= 0.71453E-02 Markov E=    -120.838148589980     t=      363.9
guidesymopt> initial guidesym value for identity orientation=    -20.37194016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93529692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06721228     iterations=    16 aa     -1.03327        -1.96163        0.425584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77935356     iterations=    16 aa     0.891855         2.33143       -0.916906    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06721228     iterations=    10 aa     0.641434        -2.39919         1.16233    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07469644     iterations=    17 aa     0.409590         2.26387        0.664808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41488659     iterations=    16 aa      1.73338       -0.337514        0.765689E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77935356     iterations=     9 aa     -1.14051         1.99136       -0.679793E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66374809     iterations=    13 aa      1.75923        -1.56754        -1.58679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39710662     iterations=    11 aa    -0.520323         2.06062        -1.47927    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07469644     iterations=    21 aa    -0.210868       -0.954324         1.06824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41488659     iterations=    15 aa    -0.568037        -1.80931         2.29478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54464002     iterations=    13 aa      1.99628       -0.823152         1.79126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54464002     iterations=     9 aa     -2.17444       -0.207993        -1.82685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06721228     iterations=    16 aa     -2.17810       -0.507587       -0.533557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26233582     iterations=     8 aa     0.363185        -1.48005         1.05022    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07469644     iterations=    13 aa     0.615606        -1.06943         2.39013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41082851     iterations=    16 aa     -2.09259         2.26077        0.796135    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07469644     iterations=     7 aa      2.13943        0.727235       -0.488931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66374809     iterations=    20 aa    -0.822746         1.75963        -2.75632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30746037     iterations=     9 aa     0.524984         1.44948        0.110400    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07469644     iterations=     9 aa     0.752478        -1.05202         2.55694    
guidesymopt> BEST orientation guidesym value     -21.07469644     for aa     0.4095902490         2.263871207        0.6648080621     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7152252     RMS=    0.7145271953E-02
guidesymcheck> mean and sd:         0.4389874155        0.3468676357 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5716367446        1.5716367446       -3.8130213022
guidesymcheck> mean and sd:         0.4430964123        0.3338941790 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4725820045        1.4835999867       -2.7955616051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5890 E=    -119.395275575284     steps=  214 RMS= 0.74802E-02 Markov E=    -120.715225220921     t=      364.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5891 E=    -119.793765338166     steps=  144 RMS= 0.67653E-02 Markov E=    -120.715225220921     t=      364.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5892 E=    -121.232538334354     steps=   89 RMS= 0.68554E-02 Markov E=    -120.715225220921     t=      364.2
guidesymopt> initial guidesym value for identity orientation=    -20.46495668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14423530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02571631     iterations=     7 aa     -1.18154         2.12531        -1.06331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90790491     iterations=    13 aa     -1.09173       -0.910974         2.73685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99527195     iterations=     8 aa     0.635989        0.595935        0.500369E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99527195     iterations=    10 aa     -1.22922        -1.92506        0.265491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80585988     iterations=     8 aa     -2.41650       -0.118642         1.03301    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14423530     iterations=    14 aa    -0.760009         2.39300         1.14103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99527195     iterations=    12 aa     -1.64396        -1.56543        0.113207E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99527195     iterations=     9 aa     -2.25092       -0.581457       -0.516542    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14423530     iterations=     7 aa     0.905229         2.05862        0.450106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80585988     iterations=    12 aa      1.14332        0.226642         2.05635    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14423530     iterations=    23 aa     -1.06143        0.443991        -2.08487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56815140     iterations=     9 aa     -1.92556       -0.660675        -1.53783    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14423530     iterations=    17 aa      1.50518        -2.59243        -1.46855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46752401     iterations=    12 aa     -1.02597        0.997311       -0.949474    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14423530     iterations=    25 aa      1.36434        -2.73568        -1.47334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46752401     iterations=    16 aa     -1.34983        0.205592        0.847563E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61901093     iterations=     7 aa    -0.158824E-01   -0.752914E-01    -1.21149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99527195     iterations=    19 aa     0.791185        0.392555       -0.541761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27176010     iterations=     8 aa     0.317090       -0.311875        0.637387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99527195     iterations=    12 aa     0.945981       -0.814621        -2.66495    
guidesymopt> BEST orientation guidesym value     -21.14423530     for aa     0.9052287639         2.058617327        0.4501060732     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2325383     RMS=    0.6855391532E-02
guidesymcheck> mean and sd:         0.4383198162        0.3668339351 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7420433537        1.7420433537       -3.7637627201
guidesymcheck> mean and sd:         0.4168346730        0.3144726560 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4173346229        1.4816218411       -2.9039642011
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5893 E=    -121.231327598970     steps=   63 RMS= 0.78159E-02 Markov E=    -121.232538334354     t=      364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5894 E=    -121.343708961089     steps=   81 RMS= 0.56110E-02 Markov E=    -121.231327598970     t=      364.3
guidesymopt> initial guidesym value for identity orientation=    -20.52253404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10158215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73396538     iterations=    11 aa      1.07832         1.69367        0.602738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58482476     iterations=    10 aa    -0.783580        -2.82688       -0.455136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10158215     iterations=     8 aa      2.37644        0.950567         1.20073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73396538     iterations=    16 aa      1.81603        0.745762       -0.198838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46028821     iterations=    10 aa     -2.20517        0.678172        -1.69561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81230980     iterations=    14 aa     -1.16749        -2.29232        0.434094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75899984     iterations=    15 aa     -1.37368        0.152625        0.196882    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10158215     iterations=     9 aa     -2.83947        -1.24003        -1.46979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20619070     iterations=    11 aa      1.58429         1.59803        -2.04697    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10158215     iterations=     7 aa     0.264078         1.05238        -1.80386    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25770603     iterations=    13 aa     0.573483        0.695953        0.296937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60826845     iterations=    14 aa      1.50400         1.09993        -1.06236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52615929     iterations=    10 aa     0.936804         1.26181        -1.50116    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24729442     iterations=    22 aa     -1.02700        0.495635        -2.18060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74787884     iterations=    15 aa     0.850055       -0.689114         1.01095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73396538     iterations=    10 aa     -1.25660        0.443624        -1.52828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24729442     iterations=    13 aa    -0.645581       -0.633218        0.648326E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67994658     iterations=     7 aa    -0.683581E-01   -0.669862E-01    -2.13670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24729442     iterations=    29 aa      1.00341         2.03426        0.400000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60826845     iterations=    16 aa     -1.08756         1.54789         1.16434    
guidesymopt> BEST orientation guidesym value     -21.25770603     for aa     0.5734827959        0.6959531648        0.2969373307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3437090     RMS=    0.5610984038E-02
guidesymcheck> mean and sd:         0.4373403404        0.3722104127 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.6929373734        1.6929373734       -3.6343463969
      10        1.7847163542        1.7847163542       -3.8424648615
guidesymcheck> suggest replacing atom       10 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5895 E=     -119.6638948981 steps=   79 RMS= 0.65940E-02                               t=      364.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5896 E=     -120.2443322962 steps=   86 RMS= 0.57676E-02                               t=      364.5
guidesymcheck> mean and sd:         0.3902231674        0.2664611509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5897 E=    -120.292972156387     steps=  126 RMS= 0.70521E-02 Markov E=    -121.343708961089     t=      364.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5898 E=    -120.544055022706     steps=  103 RMS= 0.64214E-02 Markov E=    -121.343708961089     t=      364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5899 E=    -121.070935360852     steps=  126 RMS= 0.57692E-02 Markov E=    -121.343708961089     t=      364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5900 E=    -120.954653491229     steps=   69 RMS= 0.64395E-02 Markov E=    -121.343708961089     t=      364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5901 E=    -120.548626431498     steps=   54 RMS= 0.64591E-02 Markov E=    -121.343708961089     t=      364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5902 E=    -120.215669834453     steps=  126 RMS= 0.75256E-02 Markov E=    -121.343708961089     t=      364.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5903 E=    -119.903816170232     steps=   82 RMS= 0.48803E-02 Markov E=    -121.343708961089     t=      364.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5904 E=    -121.032197480012     steps=  148 RMS= 0.76218E-02 Markov E=    -121.343708961089     t=      364.9
guidesymopt> initial guidesym value for identity orientation=    -20.55081856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32347577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71197301     iterations=     6 aa     -1.79601       -0.884622        -1.40495    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75362900     iterations=     7 aa     -2.08382        0.905866        0.964735    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71197301     iterations=     7 aa     0.248557         1.36406       -0.124854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10465962     iterations=    10 aa    -0.758647        -2.28746        -1.05007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62968825     iterations=     9 aa      2.22862        -2.13217       -0.185222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64178856     iterations=    12 aa     0.634643        -1.64144        0.106053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71197301     iterations=    16 aa     -1.21106         1.03069         1.58190    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32347577     iterations=    22 aa     0.439003         2.27204        0.658302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42924842     iterations=    11 aa     -1.89642         1.14930         1.34907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48932148     iterations=    11 aa     -1.54148        0.939195       -0.554882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08625392     iterations=    18 aa     -1.87022         1.27822        0.424791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10465962     iterations=    14 aa     0.696914         1.03337        -2.27921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10465962     iterations=    15 aa    -0.633442        -2.30035        -1.00308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08625392     iterations=    16 aa     -1.44558        -2.98752         1.39259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10465962     iterations=    12 aa      2.27760       -0.367553        0.811680    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32347577     iterations=     7 aa      2.27973        0.370411       -0.642233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10465962     iterations=    12 aa      2.33597       -0.158716        0.903098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74006166     iterations=     7 aa     -3.05384        0.303712        0.951175E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61023134     iterations=    10 aa     -1.30069       -0.824910        -1.28878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54662868     iterations=     8 aa     -1.46200         2.48963        0.688599    
guidesymopt> BEST orientation guidesym value     -21.32347577     for aa     -1.040900397        0.2238938560        -1.792614921     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0321975     RMS=    0.7621839715E-02
guidesymcheck> mean and sd:         0.3783549341        0.2932487530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4479015255        1.4479015255       -3.1017792069
guidesymcheck> mean and sd:         0.4216973496        0.3605702292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6897049564        2.4078225569       -3.0732511160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5905 E=    -120.338892528433     steps=  100 RMS= 0.60993E-02 Markov E=    -121.032197480012     t=      365.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5906 E=    -121.031249305465     steps=   67 RMS= 0.64634E-02 Markov E=    -121.032197480012     t=      365.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5907 E=    -119.015073335220     steps=  112 RMS= 0.57777E-02 Markov E=    -121.031249305465     t=      365.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5908 E=    -120.213588120097     steps=   75 RMS= 0.58009E-02 Markov E=    -121.031249305465     t=      365.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5909 E=    -120.245759923304     steps=   68 RMS= 0.79967E-02 Markov E=    -121.031249305465     t=      365.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5910 E=    -121.179355043279     steps=   88 RMS= 0.65727E-02 Markov E=    -121.031249305465     t=      365.3
guidesymopt> initial guidesym value for identity orientation=    -20.49588852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12770971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96762149     iterations=    13 aa    -0.938587        -2.28185        -1.15268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60623819     iterations=    12 aa     -3.11267        0.732774E-01    0.957575E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41632895     iterations=    10 aa     0.472543       -0.193901        -2.78759    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14575756     iterations=    11 aa    -0.831637E-01   -0.960412        -1.22106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62236537     iterations=    10 aa      1.98245       -0.843023         1.69927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96762149     iterations=     8 aa      2.17252       -0.607528        0.648417    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14575756     iterations=    16 aa     0.694009       -0.591695        0.545552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12770971     iterations=    17 aa     -1.32098         2.34463         1.29845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32813448     iterations=    19 aa     -1.20678         1.47390       -0.581407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13784663     iterations=    18 aa     0.847630        -2.40587         1.20851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13784663     iterations=    12 aa     -2.32898        0.110239       -0.800380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45251332     iterations=     8 aa     -1.03462         1.31284        0.974346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12770971     iterations=    12 aa      1.83724         1.26735       -0.922554E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96762149     iterations=    13 aa      1.82554        -1.21787        0.302271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74138657     iterations=    10 aa    -0.502171         1.52810        -1.66608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96762149     iterations=    12 aa      2.33834       -0.525714E-01    0.904130    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14575756     iterations=    19 aa    -0.804054         2.10285       -0.222969    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96762149     iterations=    15 aa    -0.380592        0.901275       -0.582106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13784663     iterations=    12 aa      1.08425        -2.37093         1.27194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32813448     iterations=     7 aa     0.606971        -1.21718        -1.10301    
guidesymopt> BEST orientation guidesym value     -21.14575756     for aa    -0.8040537681         2.102848816       -0.2229690029     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1793550     RMS=    0.6572657140E-02
guidesymcheck> mean and sd:         0.4326555238        0.3322883968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6006991394        1.6006991394       -3.4532085946
guidesymcheck> mean and sd:         0.4221349824        0.3243326093 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9284353051        3.5291344446       -3.4532085946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5911 E=    -120.633113524022     steps=   60 RMS= 0.59059E-02 Markov E=    -121.179355043279     t=      365.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5912 E=    -120.012983320723     steps=  111 RMS= 0.62918E-02 Markov E=    -121.179355043279     t=      365.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5913 E=    -121.601642867186     steps=  131 RMS= 0.68982E-02 Markov E=    -121.179355043279     t=      365.5
guidesymopt> initial guidesym value for identity orientation=    -20.19374323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95197696    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95197696     iterations=    14 aa     0.962443E-01     2.38181        0.840747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81893567     iterations=    10 aa      2.19859         1.37037         1.28637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31757591     iterations=    11 aa    -0.769839        -2.11807         1.88083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81893567     iterations=    12 aa    -0.372477E-01     1.05284        -1.45999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81370078     iterations=    18 aa    -0.602376        -2.34728       -0.967274    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09979277     iterations=    11 aa     0.991531       -0.749391        -2.59382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95197696     iterations=    23 aa    -0.824103       -0.402090       -0.496587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81893567     iterations=    19 aa     -1.07487       -0.217084         1.71457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45779528     iterations=    13 aa     -1.64805       -0.381065        -1.80394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53125963     iterations=     8 aa     -2.51165       -0.273595       -0.377770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95197696     iterations=     7 aa      1.50050         1.66020        0.125041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01692534     iterations=    18 aa     -2.50891       -0.371248         1.12840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01692534     iterations=    14 aa      1.15475        0.435701         2.46803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01692534     iterations=    18 aa      1.96161         1.84016        -1.29347    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09979277     iterations=    12 aa     -2.03629        -1.02087       -0.331373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60919519     iterations=    16 aa    -0.327852         1.31527       -0.117760    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09979277     iterations=    15 aa      1.00549       -0.151236        -1.71438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30184945     iterations=     9 aa     -1.79198         2.35112        0.652904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53125963     iterations=     8 aa     -1.87198         2.20395       -0.974052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17562894     iterations=    11 aa    -0.286858         1.05418        -2.15557    
guidesymopt> BEST orientation guidesym value     -21.09979277     for aa      1.005488219       -0.1512364277        -1.714384311     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6016429     RMS=    0.6898215259E-02
guidesymcheck> mean and sd:         0.4165497041        0.3027242312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3822414802        0.2511305815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.1966180499        2.4694661739       -3.5828077850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5914 E=    -121.606692734225     steps=   66 RMS= 0.61656E-02 Markov E=    -121.601642867186     t=      365.5
guidesymopt> initial guidesym value for identity orientation=    -20.21925043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00544224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93054593     iterations=    11 aa      1.77735        -1.29997        0.250722    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07920054     iterations=    14 aa     -2.51484       -0.769461         1.23606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88761681     iterations=     9 aa      1.20338        -1.45473       -0.925626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31074688     iterations=    14 aa    -0.432588        0.333651         2.90085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53882284     iterations=     7 aa    -0.195166        0.218676        -2.30042    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07920054     iterations=    13 aa     -2.50343       -0.259503         1.09745    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22034384     iterations=    19 aa     0.427479E-01    0.960468         1.41640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31155542     iterations=     6 aa    -0.222606         2.17729        -1.29616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07920054     iterations=    15 aa     -1.16041         1.90888       -0.241569E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00544224     iterations=    17 aa     0.520458         2.27028        0.674914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53882284     iterations=     7 aa    -0.236977        0.662333E-01    -1.16835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00544224     iterations=     6 aa     0.326960        -1.07788         2.12498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07920054     iterations=    15 aa      2.65054         1.24709        -1.41728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07920054     iterations=    15 aa    -0.295520       -0.979004        -1.59065    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22034384     iterations=    10 aa    -0.201036         1.01147         1.85540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00544224     iterations=     9 aa     -1.71421         2.20261         1.35442    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22034384     iterations=    10 aa    -0.153851         1.00472         1.77525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93054593     iterations=    19 aa      2.28385       -0.326764        0.776297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93054593     iterations=    14 aa      2.38843        0.214792        0.999932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07920054     iterations=     7 aa     0.563251         2.31431       -0.839321    
guidesymopt> BEST orientation guidesym value     -21.22034384     for aa    -0.2010364768         1.011465879         1.855399028     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6066927     RMS=    0.6165603551E-02
guidesymcheck> mean and sd:         0.4266508513        0.3324808695 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3843895102        0.2672579011 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5915 E=    -119.694036836339     steps=  100 RMS= 0.77719E-02 Markov E=    -121.606692734225     t=      365.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5916 E=    -121.202791353177     steps=   65 RMS= 0.75253E-02 Markov E=    -121.606692734225     t=      365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5917 E=    -120.777092585598     steps=   78 RMS= 0.72604E-02 Markov E=    -121.606692734225     t=      365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5918 E=    -121.607025412567     steps=   74 RMS= 0.75760E-02 Markov E=    -121.606692734225     t=      365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5919 E=    -121.606877260191     steps=   60 RMS= 0.73290E-02 Markov E=    -121.607025412567     t=      365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5920 E=    -120.847181297962     steps=   77 RMS= 0.71531E-02 Markov E=    -121.606877260191     t=      365.8
guidesymopt> initial guidesym value for identity orientation=    -20.27064516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82389196    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05292369     iterations=    14 aa     -1.19797         2.37282         1.26368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82389196     iterations=    12 aa    -0.606437         2.25825         1.42787    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18447453     iterations=    13 aa      1.95652         1.87395        -1.24120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52377706     iterations=    14 aa      1.19032         1.30983       -0.751999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01362786     iterations=     8 aa     -1.14861       -0.500527         2.24049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98732334     iterations=     7 aa    -0.897316         1.12283        -1.14134    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31791793     iterations=    15 aa     0.154416        0.899069         1.14282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30885673     iterations=    12 aa    -0.780309         1.87642       -0.975821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18447453     iterations=    17 aa     -2.39349        0.392555        0.840261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01362786     iterations=    17 aa      1.79328        -1.23821        0.262177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50295665     iterations=    18 aa     -3.23302        0.656572        0.154814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52377706     iterations=     5 aa     0.959790        -1.27579         1.40613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38053084     iterations=    14 aa     -1.31498        -2.43513        0.554141E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50295665     iterations=    10 aa      2.94645        0.278564       -0.634723E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05292369     iterations=    11 aa      1.48701        -2.56511        -1.42611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31343937     iterations=     7 aa    -0.543731         1.90488        0.472432    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31791793     iterations=    11 aa    -0.730642E-01    0.964833         1.59633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18447453     iterations=    13 aa     -1.28970         1.86619        0.348473E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05292369     iterations=     9 aa      2.10950        0.805172       -0.357813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38053084     iterations=     8 aa     0.804537E-01    0.376778        0.771226    
guidesymopt> BEST orientation guidesym value     -21.31791793     for aa    -0.7306420450E-01    0.9648328311         1.596334572     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8471813     RMS=    0.7153070229E-02
guidesymcheck> mean and sd:         0.4143870897        0.3249272401 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3735983417        0.2666311614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2027456445        2.3934729960       -3.6555106696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5921 E=    -120.899690085052     steps=   89 RMS= 0.76449E-02 Markov E=    -120.847181297962     t=      365.9
guidesymopt> initial guidesym value for identity orientation=    -20.27760973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84332290    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04533460     iterations=    11 aa    -0.210469       -0.954109         1.18512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60067021     iterations=    11 aa      1.68762        -1.50223        -1.31007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84332290     iterations=     9 aa      1.00857        -1.39760         2.61498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13109856     iterations=    11 aa      1.12513        0.442491         2.58954    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26647248     iterations=    11 aa      3.35050       -0.554270         1.24819    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13109856     iterations=     9 aa     0.852362E-01   -0.886571       -0.814163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48887934     iterations=     9 aa     -1.52909        0.845878         1.51972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98782142     iterations=    16 aa    -0.684972        0.725055        0.707617E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26647248     iterations=    11 aa     -2.34116       -0.425611       -0.615865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98782142     iterations=    14 aa      1.54866        -1.48577        0.102444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19286554     iterations=     9 aa     -1.65700        0.262708        -1.54063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84332290     iterations=    13 aa    -0.994070       -0.610545       -0.141700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04533460     iterations=    11 aa     -1.02931        0.477086        -2.09960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13109856     iterations=    15 aa     -1.01545       -0.729315        -2.69943    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26647248     iterations=    22 aa    -0.394443        0.978517         2.15235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59313388     iterations=    12 aa     -2.09062       -0.505977       -0.973744E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13109856     iterations=    12 aa     0.317067       -0.807606       -0.294000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13109856     iterations=     7 aa     -2.55542       -0.214265         1.06627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98782142     iterations=     9 aa     -1.17042       -0.266471         1.94049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04533460     iterations=    12 aa    -0.782334         2.42220         1.15447    
guidesymopt> BEST orientation guidesym value     -21.26647248     for aa     -2.341158722       -0.4256111802       -0.6158652057     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8996901     RMS=    0.7644925507E-02
guidesymcheck> mean and sd:         0.4040146279        0.3015847533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4332763632        0.3400557151 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5922 E=    -120.075055550556     steps=   91 RMS= 0.67299E-02 Markov E=    -120.899690085052     t=      366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5923 E=    -120.397454036112     steps=   91 RMS= 0.68739E-02 Markov E=    -120.899690085052     t=      366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5924 E=    -120.209719709218     steps=  150 RMS= 0.78921E-02 Markov E=    -120.899690085052     t=      366.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5925 E=    -120.239928734268     steps=   93 RMS= 0.78082E-02 Markov E=    -120.899690085052     t=      366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5926 E=    -120.941761387457     steps=   96 RMS= 0.72524E-02 Markov E=    -120.899690085052     t=      366.2
guidesymopt> initial guidesym value for identity orientation=    -20.29237979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04166249    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15070495     iterations=    11 aa     0.216901         1.07944        -1.66615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58826803     iterations=    12 aa     -1.16920        -1.06778        -2.44671    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.50356655     iterations=    12 aa    -0.581469E-01    0.984248         1.56740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15070495     iterations=    14 aa    -0.309302        0.938205       -0.729478    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15070495     iterations=    20 aa     -1.14752       -0.528251         2.31871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01874919     iterations=    10 aa    -0.743774       -0.539666       -0.146476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04166249     iterations=     7 aa      1.15518        0.432647         2.50183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64478284     iterations=     8 aa    -0.159607        0.218005        -2.15338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27517356     iterations=     6 aa     -2.22462        -2.16411       -0.489708    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.50356655     iterations=    12 aa     -1.80289         2.32806        -1.37343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62592821     iterations=    12 aa     -2.17400        0.837633         1.00309    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.50356655     iterations=    14 aa      1.02005       -0.379720        -2.10519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78639588     iterations=    12 aa     0.171785         2.14540        0.966764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01874919     iterations=     9 aa    -0.899746       -0.279451       -0.751828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24764432     iterations=    10 aa    -0.891693        0.578034       -0.819551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61687988     iterations=     9 aa    -0.783736         1.22906         1.08570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70340243     iterations=     8 aa      1.44338        -1.03528         1.38243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04166249     iterations=    13 aa     -2.53261       -0.486494         1.16534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04166249     iterations=    13 aa    -0.720155       -0.901996        -2.24768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61687988     iterations=    20 aa      1.82040        0.172150        -2.20234    
guidesymopt> BEST orientation guidesym value     -21.50356655     for aa    -0.5814690466E-01    0.9842476472         1.567401133     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9417614     RMS=    0.7252378953E-02
guidesymcheck> mean and sd:         0.3967951555        0.3380779688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3542183808        0.2840868672 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.2618872148        2.6521230465       -3.6779150098
      11        1.3174743260        2.5389517286       -3.6311314413
guidesymcheck> suggest replacing atom       11 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5927 E=     -120.2925418080 steps=   88 RMS= 0.73635E-02                               t=      366.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5928 E=     -119.8053401576 steps=   85 RMS= 0.77429E-02                               t=      366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5929 E=    -119.650781362183     steps=  150 RMS= 0.77089E-02 Markov E=    -120.941761387457     t=      366.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5930 E=    -121.771420018651     steps=  217 RMS= 0.50007E-02 Markov E=    -120.941761387457     t=      366.6
guidesymopt> initial guidesym value for identity orientation=    -20.26681688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07811198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19639783     iterations=    15 aa     -2.41028        0.491688       -0.964773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45028458     iterations=     7 aa    -0.674885         1.18177        0.416212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31366420     iterations=     8 aa      1.59050       -0.632803E-01    0.293594E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07811198     iterations=     9 aa    -0.546989         2.47442         1.09317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40244403     iterations=     8 aa    -0.727596        -1.02430         1.15590    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47776547     iterations=     9 aa     0.674163         1.49122       -0.643463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24192533     iterations=    12 aa    -0.141601        0.297337       -0.781516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31366420     iterations=    21 aa     0.267134         2.16624         2.13314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45028458     iterations=     7 aa      1.26585         1.04729        -1.87684    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19639783     iterations=    16 aa      1.02497       -0.398067        -2.07941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07811198     iterations=     9 aa      2.37187       -0.317736       -0.827564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07811198     iterations=     7 aa    -0.607474       -0.661957        0.292514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44813187     iterations=    13 aa     0.871594         1.13307       -0.997399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07811198     iterations=    10 aa     0.714603         2.21112        0.617554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07811198     iterations=    14 aa    -0.965798        0.196555E-01    -1.28383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78907123     iterations=    11 aa      2.09185       -0.565844        0.782006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51458620     iterations=    13 aa     0.649001       -0.307496        -1.97091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47776547     iterations=    18 aa      1.54856       -0.913985         1.59995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78907123     iterations=    17 aa     -1.54408        -1.96800        -1.44251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07811198     iterations=    11 aa    -0.950644        0.726783        -2.41774    
guidesymopt> BEST orientation guidesym value     -21.19639783     for aa      1.024968694       -0.3980670898        -2.079408375     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7714200     RMS=    0.5000706023E-02
guidesymcheck> mean and sd:         0.4006159283        0.3553806278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8482789785        1.8482789785       -3.6201624411
guidesymcheck> mean and sd:         0.3778640470        0.3120229651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5574295334        1.6217426161       -3.7455570163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5931 E=    -121.356128544213     steps=   67 RMS= 0.54808E-02 Markov E=    -121.771420018651     t=      366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5932 E=    -121.771338949700     steps=   56 RMS= 0.77790E-02 Markov E=    -121.771420018651     t=      366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5933 E=    -121.389374256172     steps=  104 RMS= 0.69591E-02 Markov E=    -121.771338949700     t=      366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5934 E=    -120.068759599671     steps=  134 RMS= 0.65027E-02 Markov E=    -121.771338949700     t=      366.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5935 E=    -120.303725591167     steps=  111 RMS= 0.74043E-02 Markov E=    -121.771338949700     t=      366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5936 E=    -121.556267588575     steps=   93 RMS= 0.56914E-02 Markov E=    -121.771338949700     t=      366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5937 E=    -121.112662222079     steps=   58 RMS= 0.69808E-02 Markov E=    -121.771338949700     t=      367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5938 E=    -119.949147878064     steps=   72 RMS= 0.78906E-02 Markov E=    -121.771338949700     t=      367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5939 E=    -120.639980114439     steps=  112 RMS= 0.52456E-02 Markov E=    -121.771338949700     t=      367.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5940 E=    -120.183935486592     steps=  186 RMS= 0.66908E-02 Markov E=    -121.771338949700     t=      367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5941 E=    -119.060688386873     steps=  104 RMS= 0.73266E-02 Markov E=    -121.771338949700     t=      367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5942 E=    -121.144056137459     steps=   96 RMS= 0.69713E-02 Markov E=    -121.771338949700     t=      367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5943 E=    -120.873436427393     steps=   85 RMS= 0.65669E-02 Markov E=    -121.771338949700     t=      367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5944 E=    -121.771105777435     steps=   59 RMS= 0.70575E-02 Markov E=    -121.771338949700     t=      367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5945 E=    -121.770830564429     steps=   87 RMS= 0.67583E-02 Markov E=    -121.771105777435     t=      367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5946 E=    -120.436364962819     steps=   82 RMS= 0.78276E-02 Markov E=    -121.770830564429     t=      367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5947 E=    -121.645045414101     steps=   88 RMS= 0.77847E-02 Markov E=    -121.770830564429     t=      367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5948 E=    -120.939044787603     steps=   58 RMS= 0.44376E-02 Markov E=    -121.770830564429     t=      367.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5949 E=    -121.770630308279     steps=   58 RMS= 0.73747E-02 Markov E=    -121.770830564429     t=      367.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5950 E=    -121.315452406222     steps=   96 RMS= 0.73401E-02 Markov E=    -121.770630308279     t=      367.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5951 E=    -120.817947911041     steps=  110 RMS= 0.71112E-02 Markov E=    -121.770630308279     t=      367.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5952 E=    -121.771143536718     steps=   65 RMS= 0.68932E-02 Markov E=    -121.770630308279     t=      367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5953 E=    -121.167407862627     steps=  116 RMS= 0.68881E-02 Markov E=    -121.771143536718     t=      367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5954 E=    -120.641807792330     steps=  162 RMS= 0.49828E-02 Markov E=    -121.771143536718     t=      367.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5955 E=    -121.771091300783     steps=   89 RMS= 0.78241E-02 Markov E=    -121.771143536718     t=      368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5956 E=    -119.969618423067     steps=  122 RMS= 0.62982E-02 Markov E=    -121.771091300783     t=      368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5957 E=    -121.770892010477     steps=   64 RMS= 0.62652E-02 Markov E=    -121.771091300783     t=      368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5958 E=    -121.770255871199     steps=   60 RMS= 0.63786E-02 Markov E=    -121.770892010477     t=      368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5959 E=    -121.770028696315     steps=   70 RMS= 0.77213E-02 Markov E=    -121.770255871199     t=      368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5960 E=    -120.878939135871     steps=   54 RMS= 0.68691E-02 Markov E=    -121.770028696315     t=      368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5961 E=    -121.165447849490     steps=  120 RMS= 0.76122E-02 Markov E=    -121.770028696315     t=      368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5962 E=    -120.983579397929     steps=   90 RMS= 0.49739E-02 Markov E=    -121.770028696315     t=      368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5963 E=    -121.657291979029     steps=   88 RMS= 0.61068E-02 Markov E=    -121.770028696315     t=      368.4
guidesymopt> initial guidesym value for identity orientation=    -20.22545147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88372433    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88372433     iterations=    11 aa    -0.748447        -2.38190        -1.14407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52979806     iterations=     7 aa    -0.484871        -1.98340         1.80698    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98681375     iterations=    12 aa      2.23876       -0.766245        -1.16421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88372433     iterations=    14 aa      2.30637       -0.137548        0.750382    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98681375     iterations=    11 aa     -1.14308        0.115114        -1.46477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30277995     iterations=    10 aa      1.21404         2.88384       -0.159813    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23608394     iterations=    12 aa    -0.928231        -2.08937        0.414605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32136736     iterations=     9 aa      2.76210       -0.917567        0.214877    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23608394     iterations=    11 aa     0.957167        0.683887E-01    -1.28357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17114394     iterations=    11 aa      1.17819         2.56904       -0.326092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24299701     iterations=     9 aa     0.801483        -1.63011        0.248623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39235682     iterations=     9 aa     0.709708        -1.18193        -2.37234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32136736     iterations=    10 aa    -0.313195       -0.209735E-01     1.92476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98681375     iterations=    16 aa     -1.93920         1.99399         1.58186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88372433     iterations=    13 aa     0.833354E-01     1.06647        -1.64326    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23608394     iterations=    15 aa     -2.25942       -0.513901       -0.566174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48564710     iterations=    16 aa      1.74682       -0.762888         1.56954    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23608394     iterations=    12 aa      1.10827        -2.36601         1.17985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48564710     iterations=    12 aa    -0.121863         1.50368       -0.161404E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98681375     iterations=    24 aa     -2.93174         1.25021         1.63095    
guidesymopt> BEST orientation guidesym value     -21.23608394     for aa     -2.259422532       -0.5139012092       -0.5661741328     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6572920     RMS=    0.6106816000E-02
guidesymcheck> mean and sd:         0.3688034475        0.2984714361 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4094621821        0.3778103059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8656438135        2.6877992698       -3.7617152885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5964 E=    -120.824285784420     steps=  125 RMS= 0.69674E-02 Markov E=    -121.657291979029     t=      368.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5965 E=    -121.657892515989     steps=   66 RMS= 0.61584E-02 Markov E=    -121.657291979029     t=      368.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5966 E=    -121.559534982399     steps=   81 RMS= 0.74991E-02 Markov E=    -121.657892515989     t=      368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5967 E=    -120.675220903335     steps=   91 RMS= 0.70165E-02 Markov E=    -121.657892515989     t=      368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5968 E=    -120.886589237061     steps=   80 RMS= 0.69919E-02 Markov E=    -121.657892515989     t=      368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5969 E=    -120.145518566914     steps=  107 RMS= 0.71845E-02 Markov E=    -121.657892515989     t=      368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5970 E=    -121.657075291754     steps=   77 RMS= 0.66233E-02 Markov E=    -121.657892515989     t=      368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5971 E=    -120.991509613043     steps=   74 RMS= 0.72904E-02 Markov E=    -121.657075291754     t=      368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5972 E=    -120.440438838937     steps=   74 RMS= 0.67543E-02 Markov E=    -121.657075291754     t=      368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5973 E=    -119.801869439947     steps=   87 RMS= 0.70157E-02 Markov E=    -121.657075291754     t=      368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5974 E=    -121.658071123774     steps=   59 RMS= 0.61981E-02 Markov E=    -121.657075291754     t=      368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5975 E=    -120.142615274229     steps=   99 RMS= 0.78768E-02 Markov E=    -121.658071123774     t=      369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5976 E=    -120.715417300307     steps=  105 RMS= 0.75620E-02 Markov E=    -121.658071123774     t=      369.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5977 E=    -120.358089387243     steps=   78 RMS= 0.76732E-02 Markov E=    -121.658071123774     t=      369.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5978 E=    -121.656349883088     steps=  133 RMS= 0.64911E-02 Markov E=    -121.658071123774     t=      369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5979 E=    -121.655193287500     steps=   59 RMS= 0.79745E-02 Markov E=    -121.656349883088     t=      369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5980 E=    -120.919698075904     steps=   54 RMS= 0.78498E-02 Markov E=    -121.655193287500     t=      369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5981 E=    -121.497691687802     steps=   89 RMS= 0.77208E-02 Markov E=    -121.655193287500     t=      369.3
guidesymopt> initial guidesym value for identity orientation=    -20.36031847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48770006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50128504     iterations=    13 aa     -2.15228       -0.455860        -2.01241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38319742     iterations=     8 aa    -0.179319E-01    0.231745        -1.21910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07957102     iterations=    17 aa     -1.93358         1.01886        0.370994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07957102     iterations=    19 aa    -0.666160         2.10624       -0.518302    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.48770006     iterations=    17 aa     -1.00980         1.01393         2.95439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07144723     iterations=    11 aa      1.02671       -0.726705         1.60363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50128504     iterations=    11 aa    -0.992681        -1.45484        -1.03177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59340595     iterations=    11 aa    -0.830528         1.67798       -0.276727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07957102     iterations=     7 aa     -2.06033        0.789636        0.504282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38319742     iterations=     9 aa    -0.991931        -2.84737       -0.282260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91231828     iterations=    19 aa    -0.307757         2.28319         1.13028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07957102     iterations=     9 aa     -1.97586        0.947916        0.413426    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.48770006     iterations=    14 aa    -0.861915        -2.12534        0.511925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91231828     iterations=    16 aa     0.335677E-03    -1.19379         1.51139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32502438     iterations=    13 aa     -1.21832        0.933728        0.854681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50128504     iterations=    14 aa     -1.55638        0.755902         1.60853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65151835     iterations=     8 aa    -0.435598        -2.02193         1.86104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91231828     iterations=    19 aa      1.96637        0.748740       -0.440142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65151835     iterations=    16 aa     -1.62194       -0.264660        0.166463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45239756     iterations=    19 aa      1.14618         2.17403         1.75128    
guidesymopt> BEST orientation guidesym value     -21.48770006     for aa     0.8595703383        0.3198737653       -0.6490270813     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4976917     RMS=    0.7720835707E-02
guidesymcheck> mean and sd:         0.3843092117        0.3551454631 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5077421162        1.5077421162       -3.3170750004
      42        1.6950345249        1.6950345249       -3.7200655669
guidesymcheck> suggest replacing atom       42 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5982 E=     -121.1568240258 steps=   65 RMS= 0.64855E-02                               t=      369.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5983 E=     -120.2900074471 steps=   65 RMS= 0.63533E-02                               t=      369.4
guidesymcheck> mean and sd:         0.3655585259        0.3163833323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.3442387292        2.2205907163       -3.3666918786
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5984 E=    -120.290799357850     steps=   83 RMS= 0.57007E-02 Markov E=    -121.497691687802     t=      369.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5985 E=    -121.470434469381     steps=   73 RMS= 0.62518E-02 Markov E=    -121.497691687802     t=      369.5
guidesymopt> initial guidesym value for identity orientation=    -20.39480848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40344566    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.53121262     iterations=    13 aa      1.00139       -0.308433        -1.85930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53121262     iterations=     6 aa     0.882236        -2.43653         1.15479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24613337     iterations=     8 aa     0.691634E-01    -1.83668        -1.13574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64638897     iterations=     9 aa      1.10379        -1.26287        -1.40534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86393683     iterations=    14 aa    -0.343576        -1.01983         1.02475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51600081     iterations=    27 aa     -1.47055        -1.17688        -1.44683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42838601     iterations=     8 aa      1.67453         1.40409         1.39761    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53121262     iterations=    22 aa     0.978703       -0.773289E-01    -1.45969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39715868     iterations=     7 aa    -0.797289         1.76457        0.884987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39715868     iterations=    10 aa     0.732488        -1.21548         1.28475    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.53121262     iterations=    12 aa     -1.90179         2.06714        -1.33692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51600081     iterations=    14 aa    -0.423349         1.43575        0.317251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86393683     iterations=    12 aa    -0.787709       -0.654307        0.218235E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.53121262     iterations=    11 aa     0.657443        0.598537        0.570225E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.53121262     iterations=    12 aa    -0.962394         3.03735        -1.39700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41734655     iterations=    10 aa     -1.84944       -0.567014         1.13317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40344566     iterations=     8 aa      3.01918       -0.791492       -0.195915E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86393683     iterations=    14 aa     0.718734        -1.22730         2.50186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51600081     iterations=    13 aa      2.09821       -0.272988         1.90231    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53121262     iterations=    11 aa     -2.38873        0.546939       -0.937710    
guidesymopt> BEST orientation guidesym value     -21.53121262     for aa     -2.388725985        0.5469391187       -0.9377095326     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4704345     RMS=    0.6251772631E-02
guidesymcheck> mean and sd:         0.3611654880        0.3187362157 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3315068076        1.3315068076       -3.8813601212
guidesymcheck> mean and sd:         0.3725963521        0.3499372908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7798405694        3.1113473769       -3.8813601212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5986 E=    -121.050599337805     steps=   91 RMS= 0.79702E-02 Markov E=    -121.470434469381     t=      369.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5987 E=    -121.470644173614     steps=   62 RMS= 0.70089E-02 Markov E=    -121.470434469381     t=      369.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5988 E=    -121.668544920397     steps=  122 RMS= 0.59121E-02 Markov E=    -121.470644173614     t=      369.7
guidesymopt> initial guidesym value for identity orientation=    -20.15933759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18150174    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69115354     iterations=    12 aa     0.125162         2.20472        0.891959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36069377     iterations=    14 aa      1.69093         1.11802        -1.03863    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75405462     iterations=    15 aa      1.51646        -1.65248       -0.124409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28836287     iterations=    10 aa    -0.768581       -0.915279        0.849586    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00841270     iterations=    11 aa     -2.10158       -0.903753       -0.369799    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00841270     iterations=     8 aa     0.674041        0.568013       -0.104470    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00841270     iterations=     6 aa     0.962488       -0.808704        -2.64889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06441375     iterations=     9 aa      2.69675       -0.870306       -0.535609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15686542     iterations=    14 aa    -0.651602        -1.79974         2.68479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87358914     iterations=     8 aa     0.962916       -0.267994E-01     1.43880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69115354     iterations=    20 aa     -1.17081        0.142450E-01    -1.38461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69115354     iterations=    13 aa     -1.11749         1.10484        -2.65997    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00841270     iterations=    19 aa     -2.40464        0.128347       -0.821772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86945191     iterations=    15 aa      1.05993        0.861403E-01     1.45156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28836287     iterations=    16 aa     -1.17557       -0.413857E-01   -0.630188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75405462     iterations=     5 aa    -0.865041        0.315344        0.676933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36069377     iterations=    14 aa    -0.211006        -1.24175        0.662151E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00841270     iterations=    13 aa     0.866306        -2.41841         1.10958    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42184909     iterations=     9 aa     0.603948       -0.305337        -2.00579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16981563     iterations=    12 aa     -1.22074         2.50160       -0.335487E-01
guidesymopt> BEST orientation guidesym value     -21.00841270     for aa     -2.101579256       -0.9037528838       -0.3697990222     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6685449     RMS=    0.5912131664E-02
guidesymcheck> mean and sd:         0.3864429507        0.3131416686 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4224661038        0.3715637430 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7452270615        2.7781411030       -4.0346359945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5989 E=    -120.632043488669     steps=   66 RMS= 0.79363E-02 Markov E=    -121.668544920397     t=      369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5990 E=    -121.668630405629     steps=   85 RMS= 0.61076E-02 Markov E=    -121.668544920397     t=      369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5991 E=    -120.654185784155     steps=  118 RMS= 0.73636E-02 Markov E=    -121.668630405629     t=      369.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5992 E=    -119.125446107320     steps=   98 RMS= 0.70716E-02 Markov E=    -121.668630405629     t=      370.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5993 E=    -121.657492039415     steps=   73 RMS= 0.67092E-02 Markov E=    -121.668630405629     t=      370.0
guidesymopt> initial guidesym value for identity orientation=    -20.24388165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96353207    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11592255     iterations=    13 aa    -0.536235        -1.03340        -2.33924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46031474     iterations=    15 aa     -1.33333        0.995656         1.34052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29032350     iterations=     6 aa    -0.822425        -1.54955         2.41762    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17547565     iterations=     8 aa    -0.143213         1.02304         1.76156    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43393477     iterations=     7 aa      1.31079        -2.08849        -1.57549    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17547565     iterations=    14 aa    -0.802588        -2.15134        0.484408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92120753     iterations=    23 aa    -0.872624        -1.20768         2.99376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29032350     iterations=    10 aa     -1.16729       -0.913320         1.78645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56321559     iterations=    16 aa     -1.19019        -2.33466        0.387238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50265255     iterations=     7 aa     0.620057        -1.20734       -0.999636    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17547565     iterations=    24 aa     0.926574        0.164646        -1.08017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96353207     iterations=     9 aa      2.04113        -1.55254        -1.44118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47921628     iterations=     7 aa     0.316244        -2.03180        -2.20412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30951023     iterations=    18 aa     -1.16026         3.18747        0.133057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43393477     iterations=    17 aa     0.954522         1.88903        0.930765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92120753     iterations=     7 aa      2.26153         1.25787         1.21291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46031474     iterations=    12 aa    -0.486485         1.43527        0.399848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92120753     iterations=    11 aa      2.37780        0.441241        0.953044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38787864     iterations=    10 aa      1.90886        0.813351        -1.30935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46031474     iterations=    14 aa     0.590966         1.43227       -0.750162    
guidesymopt> BEST orientation guidesym value     -21.17547565     for aa     0.9265740203        0.1646455643        -1.080171530     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6574920     RMS=    0.6709153727E-02
guidesymcheck> mean and sd:         0.4151757913        0.3716035282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7298817857        1.7298817857       -3.7650371207
guidesymcheck> mean and sd:         0.3776645832        0.3021171757 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5994 E=    -121.499237525889     steps=   68 RMS= 0.78608E-02 Markov E=    -121.657492039415     t=      370.1
guidesymopt> initial guidesym value for identity orientation=    -20.35898565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46216544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63182301     iterations=     9 aa     0.983255         1.35575         1.39936    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36557188     iterations=    12 aa     0.143058E-01    0.244474        -1.47498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10976419     iterations=    12 aa    -0.771100        -1.07573        -2.48642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42729506     iterations=    18 aa      1.94261        0.477191        -1.55615    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.46216544     iterations=    31 aa    -0.151597E-01     1.01363         1.62228    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46216544     iterations=     8 aa     0.280114        0.898842         1.04085    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.46216544     iterations=     8 aa      1.05548        -2.40354         1.20669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83980686     iterations=     8 aa      2.34594        0.890637         1.07697    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.46216544     iterations=    19 aa     -1.86955        -1.25014       -0.128658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04094992     iterations=    10 aa      2.36412         1.09817       -0.653838    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.46216544     iterations=    18 aa     0.988350       -0.629475        -2.33373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81397295     iterations=    12 aa    -0.246373        0.924812       -0.733608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95068122     iterations=    20 aa     0.424226        -1.25674         2.07469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10976419     iterations=    10 aa     -1.16675         1.84919       -0.230105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95068122     iterations=    18 aa    -0.936054       -0.524260       -0.382909    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52281831     iterations=    12 aa     0.583757         1.43166       -0.761109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63182301     iterations=    13 aa    -0.838132        -1.72210         1.55631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95068122     iterations=    15 aa     0.506075E-01    -1.20520         1.59006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10976419     iterations=    11 aa      2.81441         1.28345        -1.52759    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46216544     iterations=    19 aa     0.780690        0.449142       -0.347952    
guidesymopt> BEST orientation guidesym value     -21.46216544     for aa     -1.869547678        -1.250136668       -0.1286577397     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4992375     RMS=    0.7860819688E-02
guidesymcheck> mean and sd:         0.3631390436        0.3092002182 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3815277150        0.3537025622 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.5767907235        2.1126371564       -3.3255425022
      42        1.7237722941        2.9666896943       -3.7662619131
guidesymcheck> suggest replacing atom       42 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5995 E=     -121.1568297926 steps=   69 RMS= 0.77109E-02                               t=      370.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       5996 E=     -120.2910862405 steps=   66 RMS= 0.53161E-02                               t=      370.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5997 E=    -120.341846853435     steps=  134 RMS= 0.54971E-02 Markov E=    -121.499237525889     t=      370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5998 E=    -119.827505317755     steps=   83 RMS= 0.77524E-02 Markov E=    -121.499237525889     t=      370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       5999 E=    -121.269207579017     steps=   74 RMS= 0.52301E-02 Markov E=    -121.499237525889     t=      370.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6000 E=    -121.516665858527     steps=  108 RMS= 0.69641E-02 Markov E=    -121.499237525889     t=      370.4
guidesymopt> initial guidesym value for identity orientation=    -20.37723143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44437829    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44437829     iterations=    10 aa     0.879070        0.272622       -0.741169    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44437829     iterations=    18 aa     -2.32630       -0.167344       -0.659109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43556906     iterations=    10 aa     -1.28310         1.42002       -0.363631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13158429     iterations=    12 aa     0.983087       -0.273238        0.977139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40349409     iterations=     8 aa     -1.37527         1.52210        -1.19465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13158429     iterations=    24 aa     -1.38297       -0.902409        -3.05642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58246324     iterations=    11 aa     0.517271        -1.87243        -2.01840    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.44437829     iterations=    17 aa     -2.37156        0.162891       -0.794872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54456374     iterations=     9 aa     0.445345        -1.21592       -0.520514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77680923     iterations=    15 aa    -0.717666        0.613731        0.396938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50281664     iterations=    14 aa     -1.67135        -1.00652        -1.62394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13158429     iterations=    11 aa    -0.305388        -1.11701        -1.87439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80687405     iterations=    13 aa     0.432038         1.06997        -2.24515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87385225     iterations=    12 aa      2.23397       -0.378990        -1.03060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38595813     iterations=    12 aa    -0.937201         1.65912         1.03078    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44437829     iterations=    13 aa     -2.37236        0.173150       -0.798900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80687405     iterations=    20 aa      2.37298        0.104803        0.801725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38595813     iterations=    10 aa     -1.53174         1.36860         1.45036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80687405     iterations=    12 aa    -0.995505       -0.695750E-01     1.47641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49124092     iterations=     9 aa      1.36140         1.88434         1.69066    
guidesymopt> BEST orientation guidesym value     -21.44437829     for aa     -2.372356832        0.1731499499       -0.7989004190     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5166659     RMS=    0.6964149033E-02
guidesymcheck> mean and sd:         0.3686817324        0.3087298747 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3809924662        0.3429909350 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8301765497        3.1036764294       -3.6952927304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6001 E=    -120.417807619857     steps=   62 RMS= 0.72885E-02 Markov E=    -121.516665858527     t=      370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6002 E=    -120.267011163449     steps=   75 RMS= 0.74609E-02 Markov E=    -121.516665858527     t=      370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6003 E=    -121.517149971655     steps=   61 RMS= 0.79822E-02 Markov E=    -121.516665858527     t=      370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6004 E=    -121.328884192697     steps=   51 RMS= 0.64243E-02 Markov E=    -121.517149971655     t=      370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6005 E=    -118.702813843968     steps=  100 RMS= 0.71196E-02 Markov E=    -121.517149971655     t=      370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6006 E=    -121.096121716955     steps=   71 RMS= 0.72626E-02 Markov E=    -121.517149971655     t=      370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6007 E=    -121.017906120762     steps=   54 RMS= 0.66106E-02 Markov E=    -121.517149971655     t=      370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6008 E=    -121.483170883761     steps=   56 RMS= 0.69199E-02 Markov E=    -121.517149971655     t=      370.8
guidesymopt> initial guidesym value for identity orientation=    -20.39167860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39180692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83656114     iterations=    21 aa     -1.04160        0.730956E-01     1.62681    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.49315635     iterations=    16 aa     0.423315        -2.46373         1.02829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49588119     iterations=    10 aa     -1.82748       -0.695080         1.20350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78238086     iterations=    13 aa    -0.524772        0.734973       -0.456082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10165943     iterations=    13 aa     0.332746       -0.863314       -0.673391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39180692     iterations=    23 aa     -2.26601        -2.17687       -0.532939E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49315635     iterations=    10 aa     0.861045        0.292732       -0.694037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11297325     iterations=    11 aa      1.11417        -2.40303       -0.527114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34940550     iterations=    19 aa     -2.52598        -1.84432       -0.405101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34940550     iterations=    10 aa      1.99489        -2.08340        0.320202E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06556344     iterations=    13 aa     0.969300       -0.422450         2.22329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62651459     iterations=    10 aa     -1.57993        0.546870       -0.561149    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.49315635     iterations=    13 aa      2.16835        -1.98611         1.39012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92868753     iterations=    15 aa     -1.08025        0.768739        -2.28878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62651459     iterations=    15 aa      1.40547       -0.643696       -0.744092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10165943     iterations=    14 aa    -0.227631        -1.02293        -1.74952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50757399     iterations=    14 aa    -0.171907         1.50017        0.151480E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50757399     iterations=    13 aa    -0.108054         1.50633       -0.530244E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92868753     iterations=    18 aa      2.11766        -1.30427        -1.29813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92868753     iterations=    26 aa     -1.01034         1.02459        -2.57245    
guidesymopt> BEST orientation guidesym value     -21.49315635     for aa     0.4233154440        -2.463730290         1.028291118     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4831709     RMS=    0.6919853775E-02
guidesymcheck> mean and sd:         0.3624571315        0.3144105754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4013324723        1.4013324723       -3.9298992372
guidesymcheck> mean and sd:         0.3737733319        0.3426371391 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8204082329        3.2217407052       -3.9298992372
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6009 E=    -120.714459528965     steps=   79 RMS= 0.62662E-02 Markov E=    -121.483170883761     t=      370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6010 E=    -119.958739840145     steps=  104 RMS= 0.57161E-02 Markov E=    -121.483170883761     t=      370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6011 E=    -119.686440137784     steps=  113 RMS= 0.79446E-02 Markov E=    -121.483170883761     t=      371.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6012 E=    -121.517308527592     steps=   59 RMS= 0.73696E-02 Markov E=    -121.483170883761     t=      371.0
guidesymopt> initial guidesym value for identity orientation=    -20.38264700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38503791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33546381     iterations=     8 aa    -0.304442       -0.130709         2.60377    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92227912     iterations=    11 aa      1.41732        -1.09164         3.00667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52008472     iterations=    16 aa     -1.94395        0.216021         2.05731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39320968     iterations=    10 aa     -1.68491        0.898901       -0.744153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33546381     iterations=    14 aa    -0.185554E-01    0.258979        -1.18261    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47610920     iterations=     9 aa     0.764524E-01    0.990451         1.47777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92227912     iterations=    15 aa     0.398557        -1.25052         2.07692    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47610920     iterations=    13 aa     -1.93137         1.99177        -1.33146    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47610920     iterations=     8 aa     -1.64863        -1.52399        0.542655E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42171051     iterations=    11 aa     0.210620        -1.74370        0.370952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52008472     iterations=     9 aa     0.680139         1.40710       -0.873973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39320968     iterations=     8 aa      1.20274        0.565058        0.666153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92227912     iterations=    16 aa     -1.18241        0.434815        -1.88724    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.47610920     iterations=    11 aa     -1.78501        -1.36151       -0.478181E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52683145     iterations=    13 aa     -1.02064        0.781894       -0.452521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08959568     iterations=    12 aa     0.831343         2.35503        -1.07244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38503791     iterations=     7 aa     -2.01223         2.41530       -0.187150E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.47610920     iterations=    13 aa     -1.65114        -1.52122        0.524702E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47610920     iterations=    16 aa     0.972347       -0.147239E-01    -1.31878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39841865     iterations=    14 aa     -1.58189       -0.522128        -1.63311    
guidesymopt> BEST orientation guidesym value     -21.47610920     for aa     0.9723470306       -0.1472394258E-01    -1.318782140     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5173085     RMS=    0.7369644234E-02
guidesymcheck> mean and sd:         0.3812596384        0.3482788137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8376082331        1.8376082331       -3.8062334669
guidesymcheck> mean and sd:         0.3686831393        0.3167515920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3579906912        3.1955989243       -3.8062334669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6013 E=    -121.482853846789     steps=   57 RMS= 0.70623E-02 Markov E=    -121.517308527592     t=      371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6014 E=    -121.500753677810     steps=  127 RMS= 0.68110E-02 Markov E=    -121.517308527592     t=      371.2
guidesymopt> initial guidesym value for identity orientation=    -20.33988652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48898155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48898155     iterations=    12 aa     -1.56429        -1.61026        0.107055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95588949     iterations=    22 aa      1.18352         1.73420        0.310161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34503445     iterations=    12 aa     0.129748E-01    0.200370E-01   -0.549732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97991020     iterations=    12 aa     0.925933       -0.254682         1.08044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97991020     iterations=    10 aa     -1.95512         1.12523        0.356560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29969604     iterations=     8 aa      1.40359         1.22575        -1.91950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45395549     iterations=     8 aa     -1.05954         1.14584         1.40857    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48898155     iterations=    14 aa     -2.29607         1.10616        -1.12189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49553507     iterations=    16 aa    -0.624148         1.39749        0.510459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48539703     iterations=     8 aa      1.04549         2.25878         1.79970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48539703     iterations=    10 aa      1.53257        -1.12898       -0.356044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86779099     iterations=    19 aa    -0.909827        -2.28846        -1.04254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97991020     iterations=    11 aa     -2.25475        0.536230        0.656697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95588949     iterations=    10 aa      2.17302        -1.06201        -1.30080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49553507     iterations=     8 aa      1.81895       -0.662493         1.63826    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.48898155     iterations=    11 aa     -1.81787        -1.31569       -0.804008E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45234599     iterations=    10 aa     0.898057         1.84800        0.844684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95588949     iterations=    11 aa      2.23265       -0.252819       -0.967238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49553507     iterations=     9 aa     -2.05630        0.367956E-03     2.17624    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48898155     iterations=    10 aa     0.323145        0.880460        0.963184    
guidesymopt> BEST orientation guidesym value     -21.48898155     for aa     0.3231448445        0.8804598714        0.9631836385     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5007537     RMS=    0.6810996412E-02
guidesymcheck> mean and sd:         0.3812509464        0.3474109052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7628330999        1.7628330999       -3.7482535473
guidesymcheck> mean and sd:         0.3669277561        0.3162985898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.3265300153        2.1947677010       -3.0990500584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6015 E=    -121.351591268303     steps=   80 RMS= 0.74231E-02 Markov E=    -121.500753677810     t=      371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6016 E=    -121.499407059779     steps=   73 RMS= 0.67087E-02 Markov E=    -121.500753677810     t=      371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6017 E=    -121.353955352235     steps=   84 RMS= 0.71642E-02 Markov E=    -121.499407059779     t=      371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6018 E=    -120.898188646657     steps=   60 RMS= 0.77546E-02 Markov E=    -121.499407059779     t=      371.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6019 E=    -121.122192790225     steps=  165 RMS= 0.58423E-02 Markov E=    -121.499407059779     t=      371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6020 E=    -121.151570610265     steps=   97 RMS= 0.70044E-02 Markov E=    -121.499407059779     t=      371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6021 E=    -121.517688281564     steps=   77 RMS= 0.79900E-02 Markov E=    -121.499407059779     t=      371.6
guidesymopt> initial guidesym value for identity orientation=    -20.36908933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48172932    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48172932     iterations=     9 aa     -1.68018        -1.48709        0.315394E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48172932     iterations=     9 aa     0.130541        0.971913         1.37523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94395869     iterations=    15 aa    -0.972481       -0.438198       -0.512116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60071626     iterations=    12 aa     -1.63926        0.109334       -0.169671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94395869     iterations=    22 aa     0.243479        -1.23451         1.88646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25667360     iterations=    10 aa    -0.883239        -1.87723        -1.73522    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48172932     iterations=    11 aa     0.966407        0.157979E-01    -1.25973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60071626     iterations=    13 aa      1.34564        0.768044        0.758553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56751879     iterations=    10 aa     -1.14098         1.47859       -0.166986E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85377258     iterations=    14 aa      1.90957        -1.18745        0.421709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94395869     iterations=    12 aa    -0.111437        -1.14975         1.37952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37427073     iterations=    11 aa    -0.135604E-02    0.205940E-01     1.63031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60071626     iterations=    10 aa     -1.31601        -1.14163         1.00957    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.48172932     iterations=    15 aa    -0.326625         1.07524         2.14773    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14162867     iterations=    10 aa     -2.11194         1.02830         1.19824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47878234     iterations=     6 aa     -1.97612        0.165813E-01    0.752817    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48172932     iterations=    13 aa     -2.34650        0.834325        -1.03302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47878234     iterations=    10 aa      1.09227       -0.588443        0.134382    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.48172932     iterations=    11 aa     -1.49913        -1.67549        0.157133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38601583     iterations=    16 aa    -0.142569         1.71748        0.467432    
guidesymopt> BEST orientation guidesym value     -21.48172932     for aa    -0.3266248793         1.075242032         2.147728220     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5176883     RMS=    0.7990021940E-02
guidesymcheck> mean and sd:         0.3823480396        0.3500354439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8281721891        1.8281721891       -3.7949025684
guidesymcheck> mean and sd:         0.3694470662        0.3187285171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3565338213        3.1847060104       -3.7949025684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6022 E=    -120.169879940484     steps=  107 RMS= 0.59761E-02 Markov E=    -121.517688281564     t=      371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6023 E=    -120.390061638226     steps=   95 RMS= 0.47649E-02 Markov E=    -121.517688281564     t=      371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6024 E=    -121.499800372575     steps=   64 RMS= 0.71658E-02 Markov E=    -121.517688281564     t=      371.8
guidesymopt> initial guidesym value for identity orientation=    -20.35219836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49516366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95181155     iterations=     9 aa    -0.617345       -0.871315        0.427339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63558816     iterations=    12 aa     0.735206         1.61343         1.68928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50373490     iterations=    13 aa     0.196273        -1.62623        0.316204E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35611531     iterations=    13 aa     -1.79304        -2.55635       -0.107792E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38614883     iterations=     8 aa    -0.756070        -1.26708       -0.485083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38614883     iterations=     7 aa      1.66462        0.831942        -1.26611    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49516366     iterations=    18 aa     0.610224        0.662639        0.233107    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63558816     iterations=    11 aa      1.46420       -0.412209       -0.528222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95181155     iterations=     8 aa    -0.400580         2.30087         1.16794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00383470     iterations=    13 aa     -2.42946       -0.382382         1.01731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15242256     iterations=    10 aa    -0.285273E-01   -0.402385       -0.942055    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.49516366     iterations=    14 aa     -1.32116        -1.82890        0.262567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35611531     iterations=    10 aa     0.268250E-01    0.125516E-02    -2.51876    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.49516366     iterations=    14 aa     0.140291        0.967250         1.34461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00383470     iterations=    10 aa     -2.38405        0.425461E-01    0.862098    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49516366     iterations=    14 aa     0.940109E-01    -2.42903        0.923979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41206948     iterations=    12 aa     0.143394        0.276956        -2.36780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50373490     iterations=    12 aa    -0.688813        -1.55177       -0.784941    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49516366     iterations=    12 aa     0.772898        0.465398       -0.297083    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.49516366     iterations=     7 aa    -0.177988E-01     1.01967         1.63923    
guidesymopt> BEST orientation guidesym value     -21.49516366     for aa     0.8606006262        0.3144907830       -0.6535318664     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4998004     RMS=    0.7165788299E-02
guidesymcheck> mean and sd:         0.3809434120        0.3486251122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7759152629        1.7759152629       -3.7636470296
guidesymcheck> mean and sd:         0.3666457017        0.3170599610 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.3291968569        2.1984802594       -3.1010759175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6025 E=    -121.598393921143     steps=   63 RMS= 0.54388E-02 Markov E=    -121.499800372575     t=      371.8
guidesymopt> initial guidesym value for identity orientation=    -20.46005558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47656597    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63846398     iterations=     9 aa      1.00705         1.94522        -1.49088    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03347294     iterations=    13 aa      1.63674         1.25973       -0.646204E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03347294     iterations=    16 aa     0.391975         2.13786        0.817391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46567435     iterations=    12 aa    -0.304009        -1.58496       -0.454957    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71158067     iterations=    14 aa     -1.13950         1.46434        -1.39175    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59501323     iterations=    21 aa     0.372726        0.833306        0.824567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71158067     iterations=     5 aa     0.959787         1.39339         1.46793    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03347294     iterations=    10 aa    -0.529802       -0.962168        0.646275    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79520420     iterations=    14 aa     0.362878        -2.33865       -0.762792    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59501323     iterations=    17 aa     0.996644       -0.295033        -1.84078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03347294     iterations=    16 aa      2.17455        0.487652E-01   -0.822880    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59501323     iterations=     6 aa     0.972268       -0.649126        -2.37507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03347294     iterations=    13 aa      1.29463        -2.64205        -1.70148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09428978     iterations=    20 aa     0.468530       -0.817884       -0.452747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09428978     iterations=    13 aa      1.09050        0.452860         2.18307    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59501323     iterations=    12 aa    -0.987276        -2.07226        0.441767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82217324     iterations=    11 aa    -0.611782E-01     1.05639       -0.991267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79520420     iterations=    11 aa    -0.823077        0.377789        0.469777    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59501323     iterations=    17 aa     0.985118       -0.148694        -1.59033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46567435     iterations=    14 aa     0.959653         1.35624        -1.12167    
guidesymopt> BEST orientation guidesym value     -21.59501323     for aa     0.9722682732       -0.6491264410        -2.375065365     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5983939     RMS=    0.5438818935E-02
guidesymcheck> mean and sd:         0.3643586605        0.3368565580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8748034627        1.8748034627       -3.8210227505
guidesymcheck> mean and sd:         0.3546529467        0.3112530674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3751193896        3.2499228523       -3.8210227505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6026 E=    -120.943582978144     steps=   61 RMS= 0.73725E-02 Markov E=    -121.598393921143     t=      371.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6027 E=    -121.597159097121     steps=   67 RMS= 0.78522E-02 Markov E=    -121.598393921143     t=      372.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6028 E=    -121.619143774708     steps=  135 RMS= 0.68149E-02 Markov E=    -121.597159097121     t=      372.0
guidesymopt> initial guidesym value for identity orientation=    -20.46601261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18526253    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18526253     iterations=    10 aa     0.849057       -0.443413        0.552965    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53847782     iterations=    16 aa     0.918712       -0.863481        -2.65076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63507678     iterations=     8 aa      1.50061        0.704742E-01    0.509076E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49246563     iterations=     7 aa    -0.297805E-01   -0.328507E-01    0.299221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.53847782     iterations=    11 aa     -2.29842       -0.355582       -0.573301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78418739     iterations=    22 aa     -1.12636       -0.235841         2.13344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63507678     iterations=    14 aa     0.340641         1.94514         2.07786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49246563     iterations=     7 aa    -0.182007E-01   -0.421433E-01    0.956586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26856313     iterations=    13 aa      2.75262       -0.389054        0.378343    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53847782     iterations=    18 aa     0.702092        0.535894       -0.940102E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.53847782     iterations=    15 aa     0.985681       -0.188055        -1.65118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08450958     iterations=     9 aa      2.74181        0.233160       -0.891733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27784469     iterations=     9 aa    -0.326832         2.80753        -1.12012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01226714     iterations=    14 aa      1.15461        -2.76865        -1.70474    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.53847782     iterations=    14 aa     -2.30156       -0.343639       -0.578567    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53847782     iterations=    27 aa     -2.35308        0.899375        -1.04269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01226714     iterations=    16 aa      1.59259        -2.28030        -1.65039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49722795     iterations=     9 aa     0.726747         2.16437        -1.81385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40679379     iterations=     9 aa     0.644520        -1.34937         1.10772    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53847782     iterations=    14 aa     0.993266       -0.352233        -1.92677    
guidesymopt> BEST orientation guidesym value     -21.53847782     for aa     -2.353080363        0.8993749516        -1.042689774     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.6191438     RMS=    0.6814919468E-02
guidesymcheck> mean and sd:         0.3538570304        0.3036658123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3070947172        1.3070947172       -3.8217421823
guidesymcheck> mean and sd:         0.3543346321        0.3146004942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7519542874        3.0590490046       -3.8217421823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6029 E=    -120.811166411634     steps=   82 RMS= 0.68364E-02 Markov E=    -121.619143774708     t=      372.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6030 E=    -121.163132979466     steps=  109 RMS= 0.56986E-02 Markov E=    -121.619143774708     t=      372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6031 E=    -120.013228427984     steps=  108 RMS= 0.69159E-02 Markov E=    -121.619143774708     t=      372.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6032 E=    -121.599077629973     steps=   94 RMS= 0.43568E-02 Markov E=    -121.619143774708     t=      372.3
guidesymopt> initial guidesym value for identity orientation=    -20.48352245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51161363    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01167997     iterations=    14 aa      2.18547       -0.203952E-01   -0.864273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45712388     iterations=     8 aa    -0.432361E-01    -2.39154         1.76607    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.59330428     iterations=    21 aa     0.988755       -0.199532        -1.67959    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15688613     iterations=    14 aa    -0.625170        -1.10863        -2.33843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79611343     iterations=    11 aa    -0.803690        0.409046        0.413231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79685750     iterations=    12 aa      1.69605        -1.45029        0.274503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41006355     iterations=    12 aa     0.374991         1.69417        0.201782E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11223190     iterations=    12 aa     0.525591       -0.607470         1.93813    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.59330428     iterations=    12 aa     0.994693       -0.404320        -2.01694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71654148     iterations=     8 aa      1.45468        0.393950        0.373673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41006355     iterations=    17 aa      2.28532       -0.313250        -1.94679    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59330428     iterations=    15 aa     0.994124       -0.419889        -2.04119    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.59330428     iterations=    12 aa     0.935320       -0.814703        -2.59503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01167997     iterations=    15 aa    -0.204131         2.26911         1.10742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01167997     iterations=    11 aa      2.19760       -0.111540       -0.910294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29041882     iterations=     7 aa     0.838284         1.45266        -1.45818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15688613     iterations=    14 aa     -2.17004        0.557509        0.597258    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59330428     iterations=    20 aa     -2.35779       -0.835639E-01   -0.694431    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59330428     iterations=    16 aa    -0.191315        -2.38871        0.799715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41006355     iterations=    10 aa     -1.96445        0.410795        -2.36640    
guidesymopt> BEST orientation guidesym value     -21.59330428     for aa     0.9353196944       -0.8147031157        -2.595028558     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5990776     RMS=    0.4356845357E-02
guidesymcheck> mean and sd:         0.3636650434        0.3373913917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8763951261        1.8763951261       -3.8191903491
guidesymcheck> mean and sd:         0.3554142565        0.3138880760 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3743673488        3.2507624749       -3.8191903491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6033 E=    -121.619555455196     steps=   52 RMS= 0.73004E-02 Markov E=    -121.599077629973     t=      372.4
guidesymopt> initial guidesym value for identity orientation=    -20.44733565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46343462    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55435402     iterations=     8 aa     -2.35500        0.860194        -1.03483    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.55435402     iterations=    22 aa     -1.59721        -1.59270        0.883288E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46343462     iterations=     8 aa    -0.891647E-02   -0.460095E-01     1.38370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14824018     iterations=     8 aa    -0.323475        0.980873        -2.60227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35759246     iterations=     9 aa     0.650488        -1.83551       -0.902454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82217531     iterations=    13 aa      2.35553         1.20793         1.45630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46343462     iterations=     8 aa    -0.932021E-02   -0.458250E-01     1.36525    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.55435402     iterations=    11 aa      1.65874        -2.24146         1.32278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77122431     iterations=    13 aa      2.28536       -0.346306        0.564906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10927311     iterations=    16 aa     -1.38715         1.72859       -0.885728E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01648325     iterations=    25 aa     -1.19441        0.282441        -1.65423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20894012     iterations=    15 aa     -2.86031        0.391888        0.446913    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55435402     iterations=    11 aa     -2.31025       -0.289822       -0.603516    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.55435402     iterations=     6 aa     0.679430        0.570969       -0.492973E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46749352     iterations=     8 aa     -1.48044        -1.09434        -1.57915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40190189     iterations=     6 aa    -0.268730         1.40675        0.539120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10927311     iterations=     9 aa      1.06660        0.176330         1.79503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39569030     iterations=    14 aa     0.473934        -1.39232        0.919154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35759246     iterations=    17 aa     -1.36641       -0.388161E-01     1.01933    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.55435402     iterations=    19 aa     -2.15927         1.56104        -1.22927    
guidesymopt> BEST orientation guidesym value     -21.55435402     for aa     0.6794304965        0.5709694458       -0.4929726126E-02 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6195555     RMS=    0.7300388829E-02
guidesymcheck> mean and sd:         0.3628293835        0.3273575533 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8286085169        1.8286085169       -3.8213476832
guidesymcheck> mean and sd:         0.3539121557        0.3073820866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3946676061        3.2232761230       -3.8213476832
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6034 E=    -120.393500195796     steps=   65 RMS= 0.47405E-02 Markov E=    -121.619555455196     t=      372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6035 E=    -120.596465305878     steps=  109 RMS= 0.77659E-02 Markov E=    -121.619555455196     t=      372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6036 E=    -119.824126508350     steps=   94 RMS= 0.72801E-02 Markov E=    -121.619555455196     t=      372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6037 E=    -120.540603064823     steps=   70 RMS= 0.56096E-02 Markov E=    -121.619555455196     t=      372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6038 E=    -121.619353115674     steps=   76 RMS= 0.78796E-02 Markov E=    -121.619555455196     t=      372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6039 E=    -121.424090066612     steps=   70 RMS= 0.76965E-02 Markov E=    -121.619353115674     t=      372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6040 E=    -120.654922781577     steps=   65 RMS= 0.78625E-02 Markov E=    -121.619353115674     t=      372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6041 E=    -120.230209198882     steps=   74 RMS= 0.60817E-02 Markov E=    -121.619353115674     t=      372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6042 E=    -119.262232219364     steps=   88 RMS= 0.69268E-02 Markov E=    -121.619353115674     t=      372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6043 E=    -119.997744664876     steps=   67 RMS= 0.78459E-02 Markov E=    -121.619353115674     t=      372.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6044 E=    -120.132345892328     steps=   85 RMS= 0.64615E-02 Markov E=    -121.619353115674     t=      372.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6045 E=    -121.154428480965     steps=   78 RMS= 0.59881E-02 Markov E=    -121.619353115674     t=      373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6046 E=    -120.607291098178     steps=   88 RMS= 0.68418E-02 Markov E=    -121.619353115674     t=      373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6047 E=    -119.852497850992     steps=   80 RMS= 0.74687E-02 Markov E=    -121.619353115674     t=      373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6048 E=    -120.078711407922     steps=   84 RMS= 0.77871E-02 Markov E=    -121.619353115674     t=      373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6049 E=    -120.176460966279     steps=   89 RMS= 0.57137E-02 Markov E=    -121.619353115674     t=      373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6050 E=    -118.956525616709     steps=   78 RMS= 0.62652E-02 Markov E=    -121.619353115674     t=      373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6051 E=    -119.404357221639     steps=  145 RMS= 0.76128E-02 Markov E=    -121.619353115674     t=      373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6052 E=    -121.484023397458     steps=   83 RMS= 0.60464E-02 Markov E=    -121.619353115674     t=      373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6053 E=    -121.010083799324     steps=   75 RMS= 0.67465E-02 Markov E=    -121.619353115674     t=      373.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6054 E=    -121.457277202456     steps=   59 RMS= 0.74829E-02 Markov E=    -121.619353115674     t=      373.4
guidesymopt> initial guidesym value for identity orientation=    -20.38571700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38767909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38323123     iterations=     8 aa      1.50494       -0.974187         1.92152    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49852220     iterations=     9 aa     0.555733        -1.53711        0.375871    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12934430     iterations=    14 aa      1.01403       -0.166181         1.18853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49852220     iterations=    10 aa     -2.41821        0.727408E-01    -2.27963    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.50375630     iterations=     9 aa     -2.32482       -0.207443       -0.634522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49852220     iterations=    10 aa    -0.282626         1.49520        0.134664    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12934430     iterations=    18 aa      1.05623         2.28623        -1.22139    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50375630     iterations=    18 aa     0.695362        0.555394       -0.405109E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77612822     iterations=     9 aa    -0.913453       -0.976951         2.77528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38767909     iterations=    19 aa     -2.83348        -1.37976       -0.100635E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92498439     iterations=    11 aa      2.07002        -1.45887        -1.33239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77612822     iterations=    10 aa    -0.733287        0.520359        0.188042    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38323123     iterations=    11 aa    -0.250378E-01    -1.45015        0.348223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92498439     iterations=    11 aa    -0.668742       -0.757636        0.337584    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.50375630     iterations=    19 aa     -2.31287       -0.261951       -0.610918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83209827     iterations=    24 aa    -0.739535        -2.29574       -0.958931    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50375630     iterations=     9 aa     0.988851       -0.527598        -2.17847    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.50375630     iterations=    13 aa     0.292224        0.888056         1.03689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83209827     iterations=    13 aa     0.516208        0.995771        -1.99223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47560296     iterations=    16 aa      1.44015        0.277801         1.15058    
guidesymopt> BEST orientation guidesym value     -21.50375630     for aa     -2.324818476       -0.2074428286       -0.6345220291     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4572772     RMS=    0.7482909258E-02
guidesymcheck> mean and sd:         0.3628331876        0.3226206748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4646324991        1.4646324991       -3.8861338390
guidesymcheck> mean and sd:         0.3687563429        0.3471822886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9261858635        3.3908183626       -3.8861338390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6055 E=    -121.470759529785     steps=   62 RMS= 0.61101E-02 Markov E=    -121.457277202456     t=      373.5
guidesymopt> initial guidesym value for identity orientation=    -20.39005305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39215706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37664326     iterations=     5 aa      2.55379         1.74523        0.384220    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52958747     iterations=    19 aa    -0.223597         1.04809         1.97831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83789253     iterations=    14 aa    -0.950750        0.262663         1.23669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93143753     iterations=    26 aa    -0.913503       -0.492977       -0.344670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58589849     iterations=     9 aa     -1.20997        0.259155        0.991998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98753252     iterations=    13 aa    -0.174976        -1.49546        -2.54627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37664326     iterations=    14 aa    -0.296522       -0.582858E-01     2.11848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51104000     iterations=    11 aa      1.99992       -0.411004         1.81538    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.52958747     iterations=    18 aa    -0.750421         1.04609         2.69500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37664326     iterations=     7 aa      1.15123        -2.66372       -0.104016    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52958747     iterations=     8 aa     -2.16167       -0.740178       -0.401512    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58589849     iterations=     9 aa     -1.48327        -2.00101        -1.64958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81818919     iterations=    11 aa      2.33845       -0.106236        0.698860    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.52958747     iterations=    25 aa     -1.03450        -2.04022        0.417410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93143753     iterations=    10 aa      1.37761        -2.56132        -1.62032    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.52958747     iterations=    15 aa     0.411932        0.811944        0.732998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45861313     iterations=    11 aa    -0.915437         1.62056       -0.789194    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.52958747     iterations=     9 aa     -2.36971        0.301561E-01   -0.744419    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.52958747     iterations=    12 aa    -0.393362        -2.32871        0.720166    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.52958747     iterations=    11 aa     0.678324        -2.45609         1.09795    
guidesymopt> BEST orientation guidesym value     -21.52958747     for aa     -2.369713191        0.3015607640E-01   -0.7444191677     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.4707595     RMS=    0.6110103359E-02
guidesymcheck> mean and sd:         0.3609749738        0.3189097203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3286629693        1.3286629693       -3.8804224768
guidesymcheck> mean and sd:         0.3723156317        0.3498941556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7871928220        3.1158557913       -3.8804224768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6056 E=    -121.483286197132     steps=   65 RMS= 0.70996E-02 Markov E=    -121.470759529785     t=      373.6
guidesymopt> initial guidesym value for identity orientation=    -20.38673902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38761003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49934309     iterations=    10 aa      1.70670        -2.22186         1.33335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46019319     iterations=    12 aa      2.07217       -0.777077         1.79358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52706682     iterations=     6 aa     -1.11220        0.619631       -0.234104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51743902     iterations=    10 aa     -2.30944       -0.157674        -2.21579    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.49934309     iterations=     8 aa     0.846897        0.320276       -0.631286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38761003     iterations=     9 aa     -1.82347         2.56287       -0.957593E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38249398     iterations=     8 aa    -0.225393        0.134354        0.666172    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.49934309     iterations=    17 aa     0.998811       -0.392457        -1.98090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95209768     iterations=    10 aa    -0.615845       -0.838012        0.477370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62584001     iterations=    10 aa     -1.64392        0.108972       -0.165108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29286890     iterations=     8 aa    -0.410468        -1.69089       -0.957971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51743902     iterations=    11 aa      2.09371       -0.154373         1.97653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86617108     iterations=     9 aa     0.544481        -2.19095       -0.408858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79342771     iterations=     7 aa     -1.00387       -0.205661         1.67730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95209768     iterations=    10 aa     0.953111E-01    -1.19259         1.75306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95209768     iterations=    22 aa    -0.346025        -3.54438        -1.44247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06636654     iterations=    13 aa     0.738507       -0.532898        0.425228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95209768     iterations=    17 aa     0.790311E-01    -1.18875         1.72977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06636654     iterations=    13 aa     0.774948         2.36054        -1.03591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55474738     iterations=    11 aa     0.504713         2.01003        -1.21499    
guidesymopt> BEST orientation guidesym value     -21.49934309     for aa     0.9988108626       -0.3924565686        -1.980899872     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4832862     RMS=    0.7099560305E-02
guidesymcheck> mean and sd:         0.3729200756        0.3432777112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8205747522        1.8205747522       -3.9278944039
guidesymcheck> mean and sd:         0.3622978288        0.3155517308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3977248634        3.2182996156       -3.9278944039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6057 E=    -119.520909438050     steps=   84 RMS= 0.62717E-02 Markov E=    -121.483286197132     t=      373.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6058 E=    -120.820511183131     steps=   82 RMS= 0.71243E-02 Markov E=    -121.483286197132     t=      373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6059 E=    -121.483517899359     steps=   83 RMS= 0.66919E-02 Markov E=    -121.483286197132     t=      373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6060 E=    -121.619283462524     steps=  117 RMS= 0.77688E-02 Markov E=    -121.483517899359     t=      373.8
guidesymopt> initial guidesym value for identity orientation=    -20.53256176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56389620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53777356     iterations=     8 aa    -0.161622E-01   -0.200237E-02    0.818557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48584492     iterations=    16 aa      2.01270        0.558155        -2.06644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94988194     iterations=     8 aa    -0.802546       -0.418801       -0.260342    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56389620     iterations=     9 aa     0.914053       -0.945819        -2.73676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94988194     iterations=    25 aa     0.722948         2.21466        0.669172    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.56389620     iterations=    11 aa     0.709703        0.545502       -0.101957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94988194     iterations=    16 aa     -1.26879         2.41172         1.30824    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56389620     iterations=    14 aa      1.07490        -2.39997         1.20942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85490526     iterations=    23 aa     -2.47532        -1.46019        -1.41261    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.56389620     iterations=    11 aa     -2.02337        -1.00790       -0.266063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53777356     iterations=    10 aa      3.10599       -0.353053        0.425660E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94988194     iterations=    15 aa      1.98852         1.03865       -0.151091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22723175     iterations=     9 aa      1.66919         1.07283        -2.09031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94988194     iterations=    17 aa    -0.510595       -0.766998        0.674601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94988194     iterations=    12 aa      2.22228        -1.20485        -1.10129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40260059     iterations=    11 aa      1.94174       -0.101490        -2.30436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48584492     iterations=    11 aa     -1.63899        0.764063         1.52919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44807176     iterations=    10 aa     0.705891        -1.23087       -0.932581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94988194     iterations=    12 aa    -0.946189         2.46983         1.24022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94988194     iterations=    19 aa     -1.55408         2.33118         1.35691    
guidesymopt> BEST orientation guidesym value     -21.56389620     for aa     -2.023365298        -1.007904694       -0.2660626894     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6192835     RMS=    0.7768834716E-02
guidesymcheck> mean and sd:         0.3553826804        0.2997333854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2795848012        1.2795848012       -3.8247748188
guidesymcheck> mean and sd:         0.3681794501        0.3299219662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8275018212        3.1070866224       -3.8247748188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6061 E=    -121.620443190984     steps=   56 RMS= 0.74263E-02 Markov E=    -121.619283462524     t=      373.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6062 E=    -121.619551211697     steps=   61 RMS= 0.74695E-02 Markov E=    -121.620443190984     t=      373.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6063 E=    -120.173857975141     steps=   79 RMS= 0.45558E-02 Markov E=    -121.619551211697     t=      373.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6064 E=    -120.488553277749     steps=   68 RMS= 0.68690E-02 Markov E=    -121.619551211697     t=      374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6065 E=    -120.563195544496     steps=   93 RMS= 0.74019E-02 Markov E=    -121.619551211697     t=      374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6066 E=    -120.694094201279     steps=   76 RMS= 0.73405E-02 Markov E=    -121.619551211697     t=      374.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6067 E=    -120.757029253290     steps=  144 RMS= 0.60757E-02 Markov E=    -121.619551211697     t=      374.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6068 E=    -120.574530402864     steps=   71 RMS= 0.78760E-02 Markov E=    -121.619551211697     t=      374.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6069 E=    -120.748479800811     steps=   76 RMS= 0.66386E-02 Markov E=    -121.619551211697     t=      374.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6070 E=    -121.620002301530     steps=   80 RMS= 0.74058E-02 Markov E=    -121.619551211697     t=      374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6071 E=    -121.451071337673     steps=   60 RMS= 0.58890E-02 Markov E=    -121.620002301530     t=      374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6072 E=    -121.484151009494     steps=   66 RMS= 0.64007E-02 Markov E=    -121.620002301530     t=      374.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6073 E=    -120.044625814864     steps=   74 RMS= 0.79806E-02 Markov E=    -121.620002301530     t=      374.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6074 E=    -121.598425009920     steps=   50 RMS= 0.55327E-02 Markov E=    -121.620002301530     t=      374.4
guidesymopt> initial guidesym value for identity orientation=    -20.57199351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58926525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55126364     iterations=    12 aa      2.32028       -0.451283        -1.98297    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68255906     iterations=     9 aa     0.684321        0.663984       -0.791699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97342108     iterations=    12 aa    -0.947842        0.600981        -2.17992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97342108     iterations=    11 aa    -0.485148E-01    -1.01420         1.66786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58092553     iterations=    10 aa     -2.41261        -2.03719       -0.171507E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47129699     iterations=    13 aa    -0.541814         1.25666        -1.10408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61196121     iterations=     7 aa     -1.63805        0.682703E-01   -0.106627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61196121     iterations=     8 aa    -0.647844         1.93893        -1.82832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10079643     iterations=    12 aa      1.07313        0.428332         2.05356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10079643     iterations=    12 aa     -2.15456        -1.54124         1.31875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58092553     iterations=    14 aa     0.664453E-01     3.13824        0.302498E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51085062     iterations=     9 aa      1.03865        -1.68666       -0.834350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10079643     iterations=    15 aa     -1.66670         1.43832        0.396378E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18449984     iterations=     9 aa     -2.89167        0.189090        0.466041    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.58926525     iterations=    15 aa      1.35635        -2.33835         1.25855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61196121     iterations=    17 aa     -1.56087       -0.568598        0.490361    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58926525     iterations=    17 aa     0.819444        -1.17412        -3.00529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46967406     iterations=     9 aa     -1.49781        0.844587         1.88805    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.58926525     iterations=    17 aa     0.156414        0.942853         1.28908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82879445     iterations=    11 aa     0.843488        -2.12475       -0.505539    
guidesymopt> BEST orientation guidesym value     -21.58926525     for aa     -2.346496726        0.9566191523        -1.070212212     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5984250     RMS=    0.5532718188E-02
guidesymcheck> mean and sd:         0.3595578118        0.3097976669 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3647193090        0.3310637955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8434419228        3.0820053022       -3.8208031944
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6075 E=    -120.669318840914     steps=   83 RMS= 0.62466E-02 Markov E=    -121.598425009920     t=      374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6076 E=    -121.619359240691     steps=   81 RMS= 0.65655E-02 Markov E=    -121.598425009920     t=      374.6
guidesymopt> initial guidesym value for identity orientation=    -20.46247845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48593302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.54750995     iterations=    12 aa     0.921476        0.122473        -1.05929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79593902     iterations=    14 aa    -0.475539        0.787759       -0.118573    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54750995     iterations=    20 aa     -2.03278        -1.01303       -0.253552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47616556     iterations=    10 aa      2.31013        0.563203         2.31053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48593302     iterations=    10 aa     -2.91605        -1.27952        0.181390E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01396698     iterations=    12 aa    -0.125052         2.26828         1.08212    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11340121     iterations=    13 aa     -1.00337       -0.197804        -2.48958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27301715     iterations=    12 aa    -0.163054        0.408472       -0.745950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16502216     iterations=     7 aa     0.462480E-01     2.34574       -0.862044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40016996     iterations=    15 aa    -0.680293        0.245180         1.28104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47983549     iterations=    11 aa     -1.28996       -0.199872        0.930833    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54750995     iterations=    17 aa     -2.14005       -0.800010       -0.363186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63436258     iterations=    11 aa     0.929259        -1.47277        -1.59233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47616556     iterations=    20 aa     0.407729        -1.54324        0.223699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21322936     iterations=    12 aa     -2.11390         1.81688        0.182220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01396698     iterations=    11 aa     -1.18272         2.23375         1.47223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76966325     iterations=    15 aa    -0.217471        0.931393        -1.19906    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54750995     iterations=    12 aa     0.669799        -1.44697        -3.25420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16502216     iterations=     9 aa    -0.264584         2.28446       -0.727617    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.54750995     iterations=    11 aa     0.983451       -0.524676        -2.19052    
guidesymopt> BEST orientation guidesym value     -21.54750995     for aa     0.6697987786        -1.446968071        -3.254198974     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6193592     RMS=    0.6565540368E-02
guidesymcheck> mean and sd:         0.3548488586        0.3171636080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7926289089        1.7926289089       -3.8226670124
guidesymcheck> mean and sd:         0.3544656948        0.3059784918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3195905206        3.1122194296       -3.8226670124
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6077 E=    -119.471896809172     steps=   83 RMS= 0.79984E-02 Markov E=    -121.619359240691     t=      374.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6078 E=    -120.235284634998     steps=  109 RMS= 0.68802E-02 Markov E=    -121.619359240691     t=      374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6079 E=    -119.404891737575     steps=   95 RMS= 0.76836E-02 Markov E=    -121.619359240691     t=      374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6080 E=    -120.831398014950     steps=   65 RMS= 0.63670E-02 Markov E=    -121.619359240691     t=      374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6081 E=    -121.598628791907     steps=   71 RMS= 0.64917E-02 Markov E=    -121.619359240691     t=      374.8
guidesymopt> initial guidesym value for identity orientation=    -20.48717444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52167673    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.59354388     iterations=    17 aa     -2.31365         1.10197        -1.10859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63138061     iterations=     8 aa     0.437065         1.36516        -1.90704    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.59354388     iterations=    20 aa     0.920314       -0.876437        -2.67058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17878536     iterations=    14 aa     -2.26132        -1.18056         1.28675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29637108     iterations=    10 aa    -0.197310        0.385281       -0.559116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40252524     iterations=     9 aa     -1.48903       -0.580138        -1.57602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40252524     iterations=    10 aa      2.14347        0.170122        -1.71345    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.59354388     iterations=    17 aa    -0.783624E-01     1.01703         1.73967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17878536     iterations=    15 aa     0.168331        -1.02176        -1.14585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98507001     iterations=    13 aa      2.21477       -0.585451        -1.13214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08297158     iterations=     7 aa    -0.511000       -0.136240        0.298415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18377372     iterations=    11 aa      1.92173       -0.707755E-01   -0.147354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46385610     iterations=     8 aa      1.00321        0.899581         1.03309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17878536     iterations=    10 aa     -2.25529        -1.20525         1.29378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22608151     iterations=    15 aa     0.382328       -0.112431         1.52601    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59354388     iterations=    17 aa     -1.96160         1.97508        -1.31422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46338668     iterations=    10 aa      2.22333        0.141860E-01     2.06300    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59354388     iterations=     9 aa     0.954808       -0.737229        -2.49458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98507001     iterations=    16 aa     0.300533        -1.26485         1.92733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98507001     iterations=    18 aa     0.376355        -1.27160         2.01893    
guidesymopt> BEST orientation guidesym value     -21.59354388     for aa    -0.7836236021E-01     1.017033920         1.739667400     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5986288     RMS=    0.6491653523E-02
guidesymcheck> mean and sd:         0.3632629634        0.3356491987 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8623283509        1.8623283509       -3.8206312432
guidesymcheck> mean and sd:         0.3546173070        0.3113013880 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3747129166        3.2370412675       -3.8206312432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6082 E=    -121.418114195297     steps=  101 RMS= 0.53960E-02 Markov E=    -121.598628791907     t=      374.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6083 E=    -121.618795112365     steps=   83 RMS= 0.71093E-02 Markov E=    -121.598628791907     t=      375.0
guidesymopt> initial guidesym value for identity orientation=    -20.49708766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54273651    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20591029     iterations=     9 aa    -0.371305        -1.12071        -2.00148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90623553     iterations=    26 aa     -1.21668        0.857804E-01    -1.43654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90623553     iterations=    23 aa     0.693704         1.97841        0.611702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48501659     iterations=     9 aa     -1.76627        0.341559        0.459229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80444614     iterations=    28 aa    -0.200226        -2.46547       -0.974038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90623553     iterations=    21 aa      1.25995        -2.70013        -1.74793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44150297     iterations=     9 aa    -0.910457         1.28742        0.852704    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54290103     iterations=    11 aa     0.620309        0.633469        0.169906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90623553     iterations=    17 aa     0.656989        -1.28648         2.26780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68064096     iterations=     9 aa     0.939748E-01    -2.12268        -2.27033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39877128     iterations=    11 aa     0.747437         1.25243       -0.632366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20591029     iterations=     8 aa     -1.82569         1.19377        0.236221    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.54290103     iterations=     9 aa    -0.444042         1.06260         2.31396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06911690     iterations=     8 aa      1.59547        -2.04194       -0.912188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90623553     iterations=    15 aa    -0.403017         2.25005         1.18890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90623553     iterations=     8 aa      2.08331        0.362094       -0.697526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39877128     iterations=    16 aa     -1.82524       -0.742770        -1.46506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68064096     iterations=    13 aa     -1.59840       -0.402659        0.343359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39956649     iterations=     9 aa     0.713682        0.666434        -2.63338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80444614     iterations=    17 aa      2.38019        0.462094        0.875523    
guidesymopt> BEST orientation guidesym value     -21.54290103     for aa     0.6203088843        0.6334689176        0.1699062488     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6187951     RMS=    0.7109260890E-02
guidesymcheck> mean and sd:         0.3592105197        0.3108560086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5157089565        1.5157089565       -3.8260325342
guidesymcheck> mean and sd:         0.3651817638        0.3401302474 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5963683089        2.5570600564       -3.3716277876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6084 E=    -121.009390676132     steps=   61 RMS= 0.58061E-02 Markov E=    -121.618795112365     t=      375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6085 E=    -120.536589731312     steps=   73 RMS= 0.71667E-02 Markov E=    -121.618795112365     t=      375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6086 E=    -121.598311986988     steps=   56 RMS= 0.79771E-02 Markov E=    -121.618795112365     t=      375.1
guidesymopt> initial guidesym value for identity orientation=    -20.49800703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54292232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21998976     iterations=    12 aa     0.888783       -0.445493        0.566596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96019423     iterations=    13 aa     -1.20201        0.441168        -1.88332    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21998976     iterations=    10 aa     -2.33223       -0.633571         1.11012    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59437026     iterations=    17 aa     0.321629        0.859698        0.947957    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40003042     iterations=    15 aa     -1.99195        0.974357         1.79654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18884104     iterations=     9 aa     -1.81582         1.10126         1.37605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46615058     iterations=    14 aa    -0.886863        -1.41781         2.36468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21998976     iterations=    17 aa      1.06791       -0.336393E-01     1.35418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18884104     iterations=     9 aa     0.865992E-01    -1.28433        0.149118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75402506     iterations=    16 aa     0.144729         1.00815        -1.42250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77199600     iterations=    15 aa      1.28291        -1.86340       -0.287866    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59437026     iterations=    23 aa     0.898781       -0.926998        -2.73338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46615058     iterations=     8 aa     0.916162         2.46009         1.83320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46966756     iterations=    17 aa     -1.72899       -0.945567        -1.67118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46966756     iterations=     8 aa     -1.63949        -1.02775        -1.59485    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59437026     iterations=    31 aa     0.837259        0.321794       -0.630015    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.59437026     iterations=    18 aa     0.739476        0.482843       -0.235322    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59437026     iterations=    16 aa     -1.06851         2.96161        -1.38991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96019423     iterations=    13 aa      2.06986        0.477090       -0.586649    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.59437026     iterations=    14 aa     -2.28282       -0.420669       -0.545694    
guidesymopt> BEST orientation guidesym value     -21.59437026     for aa     -1.068514957         2.961614623        -1.389905460     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5983120     RMS=    0.7977083987E-02
guidesymcheck> mean and sd:         0.3583047228        0.3165571819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3720485785        1.3720485785       -3.8219569331
guidesymcheck> mean and sd:         0.3588920913        0.3304112588 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8706070659        3.2426556443       -3.8219569331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6087 E=    -120.933483337410     steps=   61 RMS= 0.55840E-02 Markov E=    -121.598311986988     t=      375.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6088 E=    -120.901427404917     steps=   56 RMS= 0.60776E-02 Markov E=    -121.598311986988     t=      375.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6089 E=    -119.959935844613     steps=   83 RMS= 0.78522E-02 Markov E=    -121.598311986988     t=      375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6090 E=    -121.598288522390     steps=   59 RMS= 0.76405E-02 Markov E=    -121.598311986988     t=      375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6091 E=    -121.598178165882     steps=   78 RMS= 0.65387E-02 Markov E=    -121.598288522390     t=      375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6092 E=    -120.573270192334     steps=  120 RMS= 0.67186E-02 Markov E=    -121.598178165882     t=      375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6093 E=    -120.569841936864     steps=   80 RMS= 0.71272E-02 Markov E=    -121.598178165882     t=      375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6094 E=    -121.414640613044     steps=   70 RMS= 0.74969E-02 Markov E=    -121.598178165882     t=      375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6095 E=    -120.433147441550     steps=   96 RMS= 0.57372E-02 Markov E=    -121.598178165882     t=      375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6096 E=    -121.598110532061     steps=   86 RMS= 0.73504E-02 Markov E=    -121.598178165882     t=      375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6097 E=    -120.509180938613     steps=  133 RMS= 0.66499E-02 Markov E=    -121.598110532061     t=      375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6098 E=    -120.975095738646     steps=  101 RMS= 0.68913E-02 Markov E=    -121.598110532061     t=      375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6099 E=    -120.581007396252     steps=   56 RMS= 0.78572E-02 Markov E=    -121.598110532061     t=      375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6100 E=    -121.617947906110     steps=   52 RMS= 0.79665E-02 Markov E=    -121.598110532061     t=      375.8
guidesymopt> initial guidesym value for identity orientation=    -20.51793955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54916938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56845881     iterations=    11 aa     0.199389E-01   -0.504631E-01     2.04187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75123205     iterations=    10 aa    -0.225756        0.923983        -1.24023    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54916938     iterations=     8 aa     0.990929       -0.260481        -1.77154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56845881     iterations=    10 aa      2.77958        -1.44635       -0.700347E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56845881     iterations=    11 aa     0.208089E-01   -0.504373E-01     2.07187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13889707     iterations=     8 aa      1.16668        -1.91402        -1.34593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56845881     iterations=    10 aa      3.11239       -0.138012       -0.582420E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41094294     iterations=    13 aa    -0.189455        -1.63007       -0.259736    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54916938     iterations=    19 aa     0.296775        -2.46372        0.981339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41094294     iterations=    16 aa     -1.69268       -0.940490        -1.63293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65889993     iterations=     8 aa    -0.248838         2.22915         2.38342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75123205     iterations=    15 aa      2.37548        0.500572        0.881699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78860007     iterations=    20 aa     0.553912        -1.27263         2.21210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56845881     iterations=     7 aa    -0.524807E-01   -0.467085E-04    -1.84976    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.54916938     iterations=    14 aa     0.585046        -1.58774        -3.36523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65889993     iterations=    10 aa    -0.914904         1.69375        -1.60528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56845881     iterations=    13 aa     -2.26539         2.16771        0.705482E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07131338     iterations=    11 aa    -0.846689        0.547637        -1.07899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75123205     iterations=    20 aa    -0.617540        0.638988       -0.258158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31471932     iterations=    12 aa     0.255576        -1.77592        0.509908    
guidesymopt> BEST orientation guidesym value     -21.54916938     for aa     0.9913031614       -0.2681808491        -1.784507117     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6179479     RMS=    0.7966515915E-02
guidesymcheck> mean and sd:         0.3552044479        0.3051719684 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5082926649        1.5082926649       -3.8244222678
guidesymcheck> mean and sd:         0.3649563667        0.3359810299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5209707349        2.4453818105       -3.3661019874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6101 E=    -120.373728157651     steps=  156 RMS= 0.75983E-02 Markov E=    -121.617947906110     t=      375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6102 E=    -120.596429516475     steps=   56 RMS= 0.55743E-02 Markov E=    -121.617947906110     t=      376.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6103 E=    -121.598134472086     steps=   77 RMS= 0.54902E-02 Markov E=    -121.617947906110     t=      376.0
guidesymopt> initial guidesym value for identity orientation=    -20.50911368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55754171    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49032698     iterations=    17 aa      3.17313        -1.02565         1.33843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81740412     iterations=     9 aa      2.21067       -0.166440E-01   -0.826489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55754171     iterations=    20 aa    -0.242938E-01   -0.336896E-01    0.631984    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49032698     iterations=    15 aa    -0.790915         1.03332         2.75556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39523724     iterations=     7 aa     -1.77750        0.845165       -0.796922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55754171     iterations=    10 aa     -3.15149        0.354794        0.437819E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46384219     iterations=    12 aa      1.29587       -0.845808         2.09582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81740412     iterations=    13 aa     -1.05654       -0.241353       -0.854561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55754171     iterations=    14 aa     -2.89100         1.27963        0.559116E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74223721     iterations=     9 aa    -0.699952        0.552045        0.147198E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.49032698     iterations=    16 aa      1.39008        -2.33655         1.26396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55754171     iterations=    10 aa      2.16644        -2.26675       -0.634845E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55717705     iterations=    15 aa     -1.34294       -0.142967         1.45550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74223721     iterations=    10 aa    -0.986485       -0.486389         2.08565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20825586     iterations=    21 aa     -2.28441        0.458408E-01    0.821119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40181924     iterations=    11 aa     -1.43369         2.46439       -0.592311    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49032698     iterations=    23 aa     -2.39332        0.569647       -0.936283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74223721     iterations=    18 aa    -0.434766        0.804259       -0.744305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20825586     iterations=    10 aa     -2.25824        0.178381        0.759972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40232125     iterations=    13 aa    -0.419766        0.514780       -0.867762    
guidesymopt> BEST orientation guidesym value     -21.49032698     for aa      1.390078477        -2.336554600         1.263956448     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5981345     RMS=    0.5490215524E-02
guidesymcheck> mean and sd:         0.3673654486        0.3345949275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3869589713        1.3869589713       -3.8211566225
guidesymcheck> mean and sd:         0.3626661534        0.3376944502 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8633833587        3.2503423300       -3.8211566225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6104 E=    -121.599028904232     steps=   51 RMS= 0.56336E-02 Markov E=    -121.598134472086     t=      376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6105 E=    -121.186492205489     steps=   69 RMS= 0.70426E-02 Markov E=    -121.599028904232     t=      376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6106 E=    -119.369890958286     steps=   69 RMS= 0.72864E-02 Markov E=    -121.599028904232     t=      376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6107 E=    -119.718702294285     steps=   89 RMS= 0.79139E-02 Markov E=    -121.599028904232     t=      376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6108 E=    -121.619558123508     steps=   86 RMS= 0.56106E-02 Markov E=    -121.599028904232     t=      376.3
guidesymopt> initial guidesym value for identity orientation=    -20.54969271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59140918    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51391167     iterations=     8 aa     0.214502        -1.06822         1.48963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25192890     iterations=     7 aa     0.456959        0.143698E-01    -3.02799    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.46176433     iterations=     7 aa     -2.37494        0.349437E-01   -0.733031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59140918     iterations=    11 aa      1.26418         2.83836        0.199001E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51391167     iterations=    12 aa     -1.21577        0.481780        -2.37999    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46176433     iterations=    10 aa     -1.59484        -1.60507        0.949070E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25192890     iterations=     8 aa     0.276591        0.207528        -1.82140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12503698     iterations=     8 aa     0.543797       -0.514879         2.16766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79601577     iterations=    10 aa    -0.299261        0.878593        -1.09636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53684993     iterations=     8 aa      2.06853        0.300536         1.09898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79601577     iterations=    10 aa    -0.309721        0.872608        -1.07270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39230686     iterations=    19 aa     0.340665        0.833190        -1.66557    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.46176433     iterations=     7 aa     0.988366       -0.272971        -1.79377    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38130220     iterations=    13 aa      2.30563        0.917503E-01     2.12777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51114691     iterations=     7 aa      1.00161        -1.41131        -1.52263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24773071     iterations=     9 aa     -1.00790         1.18822         1.60412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.28490794     iterations=    13 aa     -1.16362         1.85475       -0.292584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46292381     iterations=     8 aa    -0.117634         1.78233         2.43974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53684993     iterations=    23 aa      1.85646       -0.606036        0.517593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24773071     iterations=     8 aa    -0.603697         1.32354         1.16491    
guidesymopt> BEST orientation guidesym value     -21.46176433     for aa     -2.374943638        0.3494365154E-01   -0.7330306555     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6195581     RMS=    0.5610604261E-02
guidesymcheck> mean and sd:         0.3724925158        0.3460324133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5385334293        1.5385334293       -3.3755932510
guidesymcheck> mean and sd:         0.3538297173        0.3032659533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4338005838        2.7588636301       -3.8255239310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6109 E=    -121.364584001085     steps=   77 RMS= 0.68577E-02 Markov E=    -121.619558123508     t=      376.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6110 E=    -121.621422211644     steps=   58 RMS= 0.47606E-02 Markov E=    -121.619558123508     t=      376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6111 E=    -119.964202282677     steps=  104 RMS= 0.62653E-02 Markov E=    -121.621422211644     t=      376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6112 E=    -121.620612079840     steps=   71 RMS= 0.65731E-02 Markov E=    -121.621422211644     t=      376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6113 E=    -119.831212227720     steps=   86 RMS= 0.71036E-02 Markov E=    -121.620612079840     t=      376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6114 E=    -121.470743587350     steps=   55 RMS= 0.72987E-02 Markov E=    -121.620612079840     t=      376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6115 E=    -121.619699639839     steps=   56 RMS= 0.66656E-02 Markov E=    -121.620612079840     t=      376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6116 E=    -118.896180608227     steps=  125 RMS= 0.74423E-02 Markov E=    -121.619699639839     t=      376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6117 E=    -121.121372585326     steps=   65 RMS= 0.38277E-02 Markov E=    -121.619699639839     t=      376.7
guidesymopt> initial guidesym value for identity orientation=    -20.48064677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29514740    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29514740     iterations=    20 aa     0.989740       -0.145541        -1.58078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52827970     iterations=    15 aa      1.67292         1.11051        0.686109E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29514740     iterations=    12 aa     0.760954        0.467809       -0.291149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57066410     iterations=    15 aa     0.473130E-01   -0.441766E-01    0.506247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84970500     iterations=     9 aa    -0.268655        -2.47908        -1.00440    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12099268     iterations=    18 aa      1.60485         2.12694        -1.47630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84970500     iterations=    13 aa      2.21557       -0.590628        0.423097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77414944     iterations=     7 aa    -0.833442       -0.933600       -0.843826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57384990     iterations=    12 aa      1.03252        0.821585         1.00260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45818833     iterations=    13 aa      1.36310        0.683731        0.666672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72134191     iterations=    15 aa      1.97563        -1.74299        -1.59061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75045339     iterations=    10 aa    -0.884020       -0.465816       -0.971616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84970500     iterations=     8 aa      1.32899         2.69740         1.39409    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29514740     iterations=    17 aa     0.458861        0.780603        0.619205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40724774     iterations=     7 aa     0.746384        -2.37471         1.78856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52827970     iterations=    22 aa      1.98004        0.445888       -0.395423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75045339     iterations=    12 aa      2.41958        -1.25836        -1.40917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57384990     iterations=     6 aa      1.18517       -0.549738       -0.900893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77414944     iterations=     9 aa      1.31865       -0.810652         2.13833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75045339     iterations=    12 aa    -0.648207         2.25612        0.903859    
guidesymopt> BEST orientation guidesym value     -21.29514740     for aa     0.4588612700        0.7806027376        0.6192048190     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1213726     RMS=    0.3827733248E-02
guidesymcheck> mean and sd:         0.4107896491        0.3862111968 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.6214517615        1.6214517615       -3.8639903703
      22        1.6916249828        1.6916249828       -3.3781927618
guidesymcheck> suggest replacing atom       22 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6118 E=     -119.6767943985 steps=  107 RMS= 0.71257E-02                               t=      376.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6119 E=     -120.9860615810 steps=  112 RMS= 0.63528E-02                               t=      376.9
guidesymcheck> mean and sd:         0.4165731267        0.4510194119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.8586197272        4.0633770045       -3.0376132380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6120 E=    -120.297865573198     steps=   84 RMS= 0.74941E-02 Markov E=    -121.121372585326     t=      376.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6121 E=    -121.120559247021     steps=   69 RMS= 0.71786E-02 Markov E=    -121.121372585326     t=      377.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6122 E=    -121.076550744933     steps=   52 RMS= 0.74357E-02 Markov E=    -121.120559247021     t=      377.0
guidesymopt> initial guidesym value for identity orientation=    -20.29411016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82218603    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82218603     iterations=    27 aa    -0.341817        -1.06474        0.882703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45789144     iterations=     7 aa     0.227004         1.44243       -0.888696E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22389174     iterations=    18 aa     -1.43745         1.33279       -0.404713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26399415     iterations=    14 aa     0.191203       -0.193218         1.35431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45789144     iterations=     9 aa     0.248294         1.43930       -0.112901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61695646     iterations=    15 aa      1.63400        -1.37592        0.337991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79512346     iterations=     7 aa     0.123148       -0.902820        -1.19663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13760173     iterations=    15 aa     0.699750         2.27539         1.40058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78360395     iterations=    16 aa     0.319026         1.06629        -2.06627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34758662     iterations=     7 aa     -1.13696         1.03014         1.02127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32055981     iterations=    16 aa    -0.208966         1.40193        -1.76199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32055981     iterations=    10 aa     -1.20088        0.191804        0.415239    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82218603     iterations=     6 aa     0.174188E-01     2.21314        0.943439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09858790     iterations=     8 aa     -2.48986         1.35498        0.941839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47587291     iterations=    10 aa      1.19073       -0.941933         1.87714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05932028     iterations=    12 aa     -2.26797         1.26809         1.05503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45789144     iterations=    13 aa      2.23422       -0.803939        -2.57594    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82218603     iterations=    10 aa      2.11732        -1.34473        -1.45754    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82218603     iterations=    15 aa      2.23657       -0.275337        -1.04773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78360395     iterations=    17 aa     -3.52563       -0.278588        -1.25067    
guidesymopt> BEST orientation guidesym value     -20.82218603     for aa    -0.3418171397        -1.064741795        0.8827032199     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0765507     RMS=    0.7435739514E-02
guidesymcheck> mean and sd:         0.4394828049        0.3579810498 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.5824801090        1.5824801090       -3.2498672140
      40        1.6784230217        1.6784230217       -3.8045226619
guidesymcheck> suggest replacing atom       40 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6123 E=     -119.8899356991 steps=   87 RMS= 0.76749E-02                               t=      377.1
guidesymcheck> suggest replacing atom       52 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6124 E=     -121.0905118109 steps=   49 RMS= 0.67150E-02                               t=      377.1
guidesymcheck> mean and sd:         0.4561724769        0.3694476614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.6249104892        2.3395154181       -3.8589364164
guidesymcheck> new minimum improves the energy from     -121.0765507     to     -121.0905118    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6125 E=    -121.212351263267     steps=   78 RMS= 0.50068E-02 Markov E=    -121.090511810949     t=      377.1
guidesymopt> initial guidesym value for identity orientation=    -20.54442568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23075543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23075543     iterations=    16 aa     -1.15893        0.439894        -1.90940    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26525217     iterations=    17 aa    -0.472197         1.06056         2.31199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23075543     iterations=    18 aa    -0.123565E-01     2.28660        0.995165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60257021     iterations=    15 aa     -1.82447        -1.89169       -0.981143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60741661     iterations=     9 aa      1.65229        -2.61200        0.634080E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26525217     iterations=    13 aa     0.983128       -0.694149        -2.44976    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.37831007     iterations=    11 aa     -2.32606       -0.763808         1.07667    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37831007     iterations=    13 aa      1.04280        0.679510         2.34612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54960211     iterations=    10 aa      1.03184        -1.46036        -1.59035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70224898     iterations=    10 aa    -0.918569        -1.55649       -0.749434    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37831007     iterations=    18 aa     0.545085       -0.782005       -0.447631    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37831007     iterations=    21 aa    -0.816615         2.09559       -0.529884    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37831007     iterations=    23 aa    -0.271308        -1.11196        -1.98700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57382915     iterations=    10 aa      1.37732       -0.720749         2.38362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64142502     iterations=    13 aa      1.70412       -0.823642         2.11516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95094784     iterations=     9 aa      2.18206         1.52698         1.24009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26525217     iterations=    11 aa     0.914691        0.184054       -0.983464    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.37831007     iterations=    10 aa     0.868934       -0.400651        0.531698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23075543     iterations=    10 aa      1.76856         1.15270       -0.152306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.26525217     iterations=     9 aa     0.615749        -2.44593         1.07011    
guidesymopt> BEST orientation guidesym value     -21.37831007     for aa     -2.326055095       -0.7638084306         1.076669200     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.2123513     RMS=    0.5006779509E-02
guidesymcheck> mean and sd:         0.4304313790        0.3555482798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.1960767752        2.1960767752       -3.9120860260
guidesymcheck> mean and sd:         0.4172707674        0.3152860985 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8589480566        1.9051443764       -3.6691622136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6126 E=    -120.392275130133     steps=   87 RMS= 0.68584E-02 Markov E=    -121.212351263267     t=      377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6127 E=    -120.364833370117     steps=  149 RMS= 0.76055E-02 Markov E=    -121.212351263267     t=      377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6128 E=    -121.205561318948     steps=   59 RMS= 0.39459E-02 Markov E=    -121.212351263267     t=      377.4
guidesymopt> initial guidesym value for identity orientation=    -20.43660422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19233166    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52886726     iterations=    20 aa     -2.15662        0.690588        0.478779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97961930     iterations=    26 aa    -0.272381         1.00638         2.01070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93844204     iterations=    18 aa     0.632275        -2.25081       -0.602146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59310336     iterations=     9 aa    -0.212452         1.75697       -0.170175    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52886726     iterations=     9 aa     -2.37727       -0.580796         1.01450    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.52886726     iterations=    16 aa     0.200995       -0.956337        -1.13423    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.52886726     iterations=    16 aa      1.62214         2.19308        -1.34390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54120792     iterations=    29 aa      1.31296        -1.30181         1.39634    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76696466     iterations=    13 aa      1.23300         1.01510         2.12274    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52886726     iterations=    17 aa     0.581528         2.41091        -1.07103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50127697     iterations=    14 aa    -0.774422E-01    0.487987E-01    0.181879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97961930     iterations=     8 aa     0.464962        0.733937        0.479731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97961930     iterations=    22 aa     -1.53022        -1.69476        0.901869E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19233166     iterations=    27 aa     0.363653        -1.22885         2.04894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48111243     iterations=     8 aa     0.554619        -1.88195        -2.02290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19233166     iterations=    10 aa      2.00067        -1.64044        -1.45444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19233166     iterations=    24 aa     -1.16458        0.383109        -1.83651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19233166     iterations=    10 aa     -1.04064         1.10640        -2.65740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53666932     iterations=    10 aa      2.27387         1.47246         1.56698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97961930     iterations=     9 aa     -2.37080       -0.204230       -0.672586    
guidesymopt> BEST orientation guidesym value     -21.52886726     for aa     0.5815276599         2.410906936        -1.071026092     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2055613     RMS=    0.3945854879E-02
guidesymcheck> mean and sd:         0.3814738928        0.3524293484 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.1707934572        2.1707934572       -3.9063647740
guidesymcheck> mean and sd:         0.3955687258        0.3535338420 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7660979591        1.9502497434       -3.6652422657
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6129 E=    -121.065142092576     steps=   65 RMS= 0.54332E-02 Markov E=    -121.205561318948     t=      377.4
guidesymopt> initial guidesym value for identity orientation=    -20.77130770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85038385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70026426     iterations=    10 aa    -0.792150        -1.39657         2.48928    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61762563     iterations=    17 aa    -0.120372        -1.05806        -1.82734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99308686     iterations=    11 aa     0.914809        0.288868       -0.931197    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.61762563     iterations=     9 aa      2.28733         1.90663        -1.42864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06081856     iterations=     8 aa     0.397891         1.07360        -2.19755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06081856     iterations=     8 aa     -1.00849       -0.613479         2.32292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06081856     iterations=    12 aa    -0.991123       -0.344538E-01     1.40718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99308686     iterations=    15 aa      1.04595       -0.987549E-01    -1.66122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97943741     iterations=     8 aa     -1.00937        0.151580        -1.53776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99308686     iterations=    19 aa     -2.32632       -0.216233       -0.761525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72963947     iterations=    22 aa     -1.20566        0.437500        0.717196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85038385     iterations=     9 aa    -0.410833E-01    0.617410E-01    0.182381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89977713     iterations=    10 aa     -2.22215         1.54162        -1.61185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46253953     iterations=     5 aa      1.28935         2.16347       -0.178286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89977713     iterations=    20 aa     -1.95672         2.18024        -1.69613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52598408     iterations=     8 aa     0.154290       -0.335095       -0.744933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91452744     iterations=    14 aa      1.23223         1.31079       -0.850765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54977340     iterations=     9 aa     0.623692        -1.16891        -1.00653    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.61762563     iterations=     9 aa     0.952394       -0.105010         1.07844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06081856     iterations=     9 aa     0.446686         1.07465        -2.26583    
guidesymopt> BEST orientation guidesym value     -21.61762563     for aa     0.9523939656       -0.1050102743         1.078439059     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0651421     RMS=    0.5433165230E-02
guidesymcheck> mean and sd:         0.3719703318        0.3134632040 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3693522078        0.3387208970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.7322216134        1.9095922985       -3.9437177760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6130 E=    -120.588515225197     steps=  110 RMS= 0.77732E-02 Markov E=    -121.065142092576     t=      377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6131 E=    -119.323539906630     steps=   87 RMS= 0.78592E-02 Markov E=    -121.065142092576     t=      377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6132 E=    -121.227515610021     steps=   76 RMS= 0.75896E-02 Markov E=    -121.065142092576     t=      377.6
guidesymopt> initial guidesym value for identity orientation=    -20.71176193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87365202    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53206425     iterations=    10 aa     0.345470       -0.164150        0.649127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52586690     iterations=    10 aa    -0.506301E-01    0.367434       -0.788979E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47199853     iterations=    11 aa     0.318336E-01   -0.504885        0.790020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66311522     iterations=     8 aa     -1.44802         2.13135        -1.33194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59951601     iterations=     7 aa    -0.288644        0.749506         2.75138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75076755     iterations=    16 aa    -0.730680E-01   -0.337913E-01     2.41595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43712482     iterations=     8 aa    -0.447759        -1.86703        0.901094E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52586690     iterations=    11 aa      3.04531        0.353542        0.573929    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87673585     iterations=     9 aa     0.416528        -1.40354        0.745138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73461166     iterations=    14 aa    -0.802951       -0.932769       -0.777754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53206425     iterations=     8 aa     0.649031E-01   -0.396792        -1.25733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52586690     iterations=    11 aa     0.487741        0.183640        -2.73217    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.60555926     iterations=    10 aa    -0.680134E-01    -1.03524        -1.70796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66311522     iterations=    12 aa     0.979195       -0.453016        -1.40823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59951601     iterations=     8 aa     0.599426       -0.119878        -1.37651    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.60555926     iterations=    10 aa    -0.441443        -1.08075        -2.28102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99900119     iterations=    11 aa      1.69114         1.45615        0.144745E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75076755     iterations=    12 aa      1.50704         2.77436        0.946053E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53206425     iterations=     7 aa    -0.881539E-01     2.84598       -0.375927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73461166     iterations=     9 aa    -0.128083        -1.19241        0.279809    
guidesymopt> BEST orientation guidesym value     -21.60555926     for aa    -0.4414429312        -1.080751156        -2.281020106     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2275156     RMS=    0.7589574684E-02
guidesymcheck> mean and sd:         0.3736428720        0.3093653653 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3923835082        1.3923835082       -3.8389234188
guidesymcheck> mean and sd:         0.3797883413        0.3381516018 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4003158610        2.0175386925       -3.2854348092
      10        1.7218348042        1.8845903457       -3.9346493285
guidesymcheck> suggest replacing atom       10 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6133 E=     -120.2688532982 steps=   72 RMS= 0.72609E-02                               t=      377.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6134 E=     -119.7256857693 steps=  125 RMS= 0.76563E-02                               t=      377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6135 E=    -118.975274532689     steps=  123 RMS= 0.71245E-02 Markov E=    -121.227515610021     t=      377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6136 E=    -120.622757096502     steps=  124 RMS= 0.64469E-02 Markov E=    -121.227515610021     t=      377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6137 E=    -120.449772436119     steps=   80 RMS= 0.75963E-02 Markov E=    -121.227515610021     t=      377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6138 E=    -121.227746438941     steps=   77 RMS= 0.61073E-02 Markov E=    -121.227515610021     t=      378.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6139 E=    -121.227472169427     steps=   69 RMS= 0.75319E-02 Markov E=    -121.227746438941     t=      378.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6140 E=    -121.228239426017     steps=   72 RMS= 0.78999E-02 Markov E=    -121.227472169427     t=      378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6141 E=    -119.899358576420     steps=  124 RMS= 0.55083E-02 Markov E=    -121.228239426017     t=      378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6142 E=    -119.786406588549     steps=   82 RMS= 0.69904E-02 Markov E=    -121.228239426017     t=      378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6143 E=    -120.775082461405     steps=   56 RMS= 0.74284E-02 Markov E=    -121.228239426017     t=      378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6144 E=    -120.864013745870     steps=   72 RMS= 0.58811E-02 Markov E=    -121.228239426017     t=      378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6145 E=    -120.155942356523     steps=   86 RMS= 0.68370E-02 Markov E=    -121.228239426017     t=      378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6146 E=    -121.135804833202     steps=  139 RMS= 0.69252E-02 Markov E=    -121.228239426017     t=      378.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6147 E=    -120.380724792040     steps=   86 RMS= 0.70489E-02 Markov E=    -121.228239426017     t=      378.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6148 E=    -119.171593936707     steps=  111 RMS= 0.74370E-02 Markov E=    -121.228239426017     t=      378.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6149 E=    -121.228405983628     steps=   63 RMS= 0.75635E-02 Markov E=    -121.228239426017     t=      378.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6150 E=    -120.640157509184     steps=   53 RMS= 0.75916E-02 Markov E=    -121.228405983628     t=      378.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6151 E=    -121.228385347560     steps=  104 RMS= 0.70695E-02 Markov E=    -121.228405983628     t=      378.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6152 E=    -121.229381911444     steps=   76 RMS= 0.58407E-02 Markov E=    -121.228385347560     t=      378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6153 E=    -120.455399171416     steps=   81 RMS= 0.69576E-02 Markov E=    -121.229381911444     t=      378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6154 E=    -120.707471263851     steps=   65 RMS= 0.72045E-02 Markov E=    -121.229381911444     t=      378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6155 E=    -120.668152176548     steps=   75 RMS= 0.71007E-02 Markov E=    -121.229381911444     t=      378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6156 E=    -120.723492098568     steps=   59 RMS= 0.69396E-02 Markov E=    -121.229381911444     t=      378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6157 E=    -121.203455087820     steps=   95 RMS= 0.71566E-02 Markov E=    -121.229381911444     t=      378.9
guidesymopt> initial guidesym value for identity orientation=    -20.59351830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86854832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64824017     iterations=     8 aa     0.864984        -1.73298       -0.523481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51961971     iterations=    16 aa     -1.53735       -0.288331       -0.714214E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22228187     iterations=    12 aa     -1.83384       -0.762024         2.20266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79945460     iterations=    12 aa     -2.45647        0.449115        -1.03903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86854832     iterations=     8 aa    -0.355579        -2.41518        -1.08183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65400874     iterations=    10 aa     -3.06353       -0.806367       -0.923691E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79900170     iterations=    23 aa     0.245763        -2.33896        0.752041    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.59293697     iterations=    17 aa    -0.167106        -1.05634        -1.90246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29414170     iterations=    10 aa     -1.18371         2.15219        0.549603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86854832     iterations=     9 aa    -0.737614E-01    -2.38569       -0.978597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43192320     iterations=    10 aa     0.411154       -0.142177         1.23634    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59293697     iterations=    13 aa     -2.32981       -0.926661         1.06376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86854832     iterations=     8 aa      2.07338         1.60158         1.31358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76911053     iterations=    12 aa     0.924122         2.05317        0.513802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43192320     iterations=     8 aa     0.817431E-01   -0.411080       -0.816709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79900170     iterations=    13 aa     0.243172        0.890543        0.642506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33784446     iterations=    10 aa     -1.81205         1.58396        0.602992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86854832     iterations=    17 aa    -0.279921        0.969004        -1.11888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67936844     iterations=     6 aa     -1.57708        0.692034         1.48925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21713515     iterations=    16 aa      1.63678        -1.39896        -1.17369    
guidesymopt> BEST orientation guidesym value     -21.59293697     for aa     -2.329808078       -0.9266606948         1.063763926     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2034551     RMS=    0.7156644683E-02
guidesymcheck> mean and sd:         0.3969885054        0.3826048180 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.7937216120        1.7937216120       -3.9167117683
      57        1.8548754115        1.8548754115       -3.7225946198
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6158 E=     -120.2370990012 steps=   75 RMS= 0.65760E-02                               t=      379.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6159 E=     -120.0132236288 steps=   90 RMS= 0.53230E-02                               t=      379.0
guidesymcheck> mean and sd:         0.3843490839        0.3344331299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5180124188        1.6138042904       -3.8198231971
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6160 E=    -119.821874954066     steps=  122 RMS= 0.46355E-02 Markov E=    -121.203455087820     t=      379.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6161 E=    -121.040398057136     steps=  100 RMS= 0.71614E-02 Markov E=    -121.203455087820     t=      379.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6162 E=    -120.394015408978     steps=  139 RMS= 0.63278E-02 Markov E=    -121.203455087820     t=      379.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6163 E=    -120.491925568675     steps=   64 RMS= 0.64910E-02 Markov E=    -121.203455087820     t=      379.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6164 E=    -121.575482927212     steps=   62 RMS= 0.58650E-02 Markov E=    -121.203455087820     t=      379.3
guidesymopt> initial guidesym value for identity orientation=    -20.13791574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20663222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48959313     iterations=    10 aa     -1.01558       -0.585228E-01     1.32589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57637737     iterations=    16 aa      2.21062        -1.56848        -1.37943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11447046     iterations=    16 aa     -1.89233        0.922660         2.67323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48959313     iterations=    14 aa      1.09257        -1.95614       -0.440273    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57637737     iterations=    17 aa     -1.09739        0.799429        -2.63903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33602688     iterations=    11 aa      1.55508         1.03347        -1.75216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13539978     iterations=     6 aa     -1.72250        0.269687       -0.595042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99106321     iterations=     9 aa    -0.770122       -0.500284        -2.39993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01089913     iterations=     9 aa    -0.662631         1.08978        0.882449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03827907     iterations=     9 aa     0.593638        -1.10059        0.850502    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93718017     iterations=    11 aa     0.298158         2.47102        -1.01727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32569954     iterations=    10 aa      2.35287        0.752210        -2.05188    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93718017     iterations=    17 aa    -0.570008E-01    -1.03411        -1.77169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48959313     iterations=    15 aa     -1.00787       -0.171362E-01     1.25204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11813371     iterations=     9 aa      1.05795         2.83928         1.17284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04017505     iterations=     6 aa     0.777361        -2.50407         1.48138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33602688     iterations=    12 aa      2.02401        0.566641        -2.14201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58080782     iterations=    12 aa      1.62178        -2.07267         1.28680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57637737     iterations=     7 aa     0.713190        -1.04337         2.39524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58080782     iterations=    12 aa     0.298981        0.902020        0.645965    
guidesymopt> BEST orientation guidesym value     -20.93718017     for aa     0.2981578522         2.471024626        -1.017271225     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5754829     RMS=    0.5865029549E-02
guidesymcheck> mean and sd:         0.4500028218        0.3652765913 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547959068        0.3672454932 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6165 E=    -120.948476210754     steps=   94 RMS= 0.50689E-02 Markov E=    -121.575482927212     t=      379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6166 E=    -121.575373777679     steps=   80 RMS= 0.52319E-02 Markov E=    -121.575482927212     t=      379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6167 E=    -121.052290934515     steps=  132 RMS= 0.68429E-02 Markov E=    -121.575373777679     t=      379.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6168 E=    -121.462605203123     steps=   96 RMS= 0.65784E-02 Markov E=    -121.575373777679     t=      379.5
guidesymopt> initial guidesym value for identity orientation=    -20.13047967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16219157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85056072     iterations=    16 aa    -0.567290         2.27127       -0.688309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03783178     iterations=    10 aa      1.05672       -0.229295        -1.17676    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60620419     iterations=    11 aa    -0.717655        0.996224         2.47064    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85056072     iterations=    10 aa     0.472724       -0.784611       -0.668934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63771927     iterations=    19 aa     -1.95007         2.39488        -1.18569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31532719     iterations=    16 aa      1.31579         1.49373       -0.285141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09551438     iterations=    10 aa      1.25403        -1.12750        -1.10787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70310688     iterations=     8 aa     -2.35928         1.66061         1.55338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59053057     iterations=     7 aa     0.675958E-01    -2.41465        -1.05614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20487120     iterations=    14 aa     0.318730       -0.248954        0.503813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28061158     iterations=    12 aa    -0.441009       -0.820492E-01    -1.20336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16219157     iterations=     7 aa     0.563432        -3.11255       -0.876332E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28966426     iterations=     7 aa      2.28868        -1.12159       -0.211233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59053057     iterations=     9 aa     -2.55989        -1.85161        -1.51338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70310688     iterations=     9 aa     0.152709        -1.11937         1.61503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41900821     iterations=    19 aa     -1.84542       -0.854333        -1.87398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19482371     iterations=    12 aa      2.75068       -0.892302        0.439624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07358570     iterations=    10 aa      1.05760        -1.66901        0.380019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28061158     iterations=    20 aa    -0.496237        0.259467        -2.50545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60620419     iterations=    10 aa     -2.18764       -0.706781       -0.559501    
guidesymopt> BEST orientation guidesym value     -20.85056072     for aa     0.4727235770       -0.7846107505       -0.6689343947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4626052     RMS=    0.6578445606E-02
guidesymcheck> mean and sd:         0.4798204064        0.4991034905 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.9791773871        1.9791773871       -3.6305255079
      10        3.1419218547        3.1419218547       -3.6970727835
guidesymcheck> suggest replacing atom       10 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6169 E=     -121.4635348883 steps=   49 RMS= 0.55522E-02                               t=      379.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6170 E=     -121.4625195128 steps=   43 RMS= 0.78577E-02                               t=      379.6
guidesymcheck> mean and sd:         0.4681574545        0.4198516434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.9687420284        3.0035294047       -3.3507728401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6171 E=    -120.576940770996     steps=  123 RMS= 0.60912E-02 Markov E=    -121.462605203123     t=      379.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6172 E=    -119.813802329483     steps=  135 RMS= 0.74348E-02 Markov E=    -121.462605203123     t=      379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6173 E=    -119.586099072399     steps=  104 RMS= 0.56361E-02 Markov E=    -121.462605203123     t=      379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6174 E=    -120.696346195245     steps=   88 RMS= 0.73584E-02 Markov E=    -121.462605203123     t=      379.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6175 E=    -121.382025637338     steps=   90 RMS= 0.72642E-02 Markov E=    -121.462605203123     t=      379.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6176 E=    -119.362933466254     steps=  135 RMS= 0.77940E-02 Markov E=    -121.462605203123     t=      380.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6177 E=    -121.502243819993     steps=   75 RMS= 0.69422E-02 Markov E=    -121.462605203123     t=      380.1
guidesymopt> initial guidesym value for identity orientation=    -20.06604780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14601798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54790812     iterations=    15 aa    -0.261593        -2.45359        0.501635    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83276762     iterations=    12 aa     0.222657         2.47969       -0.966641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51956542     iterations=     5 aa      1.77688        -1.27478       -0.886789E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55413781     iterations=    11 aa    -0.216598         1.04152         1.75565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17866656     iterations=     8 aa    -0.132728       -0.437673        -1.84853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92529560     iterations=    12 aa     -1.19945        -1.86164        0.643500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91157120     iterations=     9 aa      1.29489        0.234214        0.106015    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83276762     iterations=    12 aa     -2.36693       -0.787691        0.975286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67773629     iterations=    11 aa    -0.661286       -0.725806        0.924441E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04445701     iterations=    16 aa      1.56558        0.643510E-01    0.759955E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33299596     iterations=    11 aa      1.93179         1.91366        0.104349E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54790812     iterations=    12 aa    -0.330028        0.819817         1.97395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22967842     iterations=    11 aa    -0.903351       -0.790249       -0.640049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23660945     iterations=    16 aa     -1.80151        -2.66013       -0.935311    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83276762     iterations=    10 aa     0.958988        0.532786         2.17942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93548315     iterations=    13 aa      1.20299        0.707658        0.447031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55413781     iterations=    10 aa     0.929195        0.256418        -1.02172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30912295     iterations=     9 aa      2.63936       -0.979094        -1.62079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78420922     iterations=    19 aa      2.02926        0.704340        0.172378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34388178     iterations=    11 aa      1.84889        0.738936        -1.98758    
guidesymopt> BEST orientation guidesym value     -20.83276762     for aa     -2.366928673       -0.7876909786        0.9752860626     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5022438     RMS=    0.6942199472E-02
guidesymcheck> mean and sd:         0.4578759169        0.4149031768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.9175204402        1.9175204402       -3.3715865254
guidesymcheck> mean and sd:         0.4697605765        0.4875468379 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        2.0182210277        3.7095520305       -3.6102964559
      10        2.9434550209        4.1540589920       -3.6787565673
guidesymcheck> suggest replacing atom       10 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6178 E=     -121.5021260912 steps=   32 RMS= 0.68117E-02                               t=      380.1
guidesymcheck> suggest replacing atom       29 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6179 E=     -121.5022613670 steps=   38 RMS= 0.56165E-02                               t=      380.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6180 E=    -120.840758701584     steps=   67 RMS= 0.63578E-02 Markov E=    -121.502243819993     t=      380.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6181 E=    -119.945701463521     steps=   89 RMS= 0.70682E-02 Markov E=    -121.502243819993     t=      380.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6182 E=    -121.480141557978     steps=   84 RMS= 0.67747E-02 Markov E=    -121.502243819993     t=      380.3
guidesymopt> initial guidesym value for identity orientation=    -20.14791535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18513865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92906897     iterations=    10 aa    -0.679227        -1.05943        -2.70041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04606296     iterations=    12 aa      1.73747        -2.17339        0.236886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97354205     iterations=     9 aa      1.09134       -0.695849        -1.51309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03838063     iterations=     7 aa      2.10287       -0.738745         1.34202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23484522     iterations=     9 aa    -0.721762       -0.790747       -0.450054    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92906897     iterations=    11 aa     -2.05903        -1.75106         1.22796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31257208     iterations=    11 aa     -1.27405        -1.27209        -1.39791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98576855     iterations=    17 aa     -1.85628         1.24392        -1.73432    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68350427     iterations=    10 aa     0.779987         2.29297         1.14512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79169608     iterations=     8 aa     -2.69883        -1.04148       -0.962572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16760649     iterations=     8 aa    -0.279728       -0.760251         2.60781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23484522     iterations=     7 aa      2.30530        0.212493        -1.13316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48181376     iterations=    12 aa    -0.341793        0.799499         1.94623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28278282     iterations=    10 aa     0.794334       -0.860598        0.162821    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51927939     iterations=    11 aa     -1.09485        0.404976        -2.02554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03838063     iterations=    11 aa     -1.42957        0.371178         1.98370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93645327     iterations=    16 aa     0.872975       -0.957687        -2.32992    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92906897     iterations=    13 aa     -2.19555        0.686753        0.372620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51927939     iterations=     6 aa      2.34973       -0.605288        -1.06490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18513865     iterations=    10 aa    -0.731236         3.05499        0.124056    
guidesymopt> BEST orientation guidesym value     -20.92906897     for aa     -2.059028702        -1.751056285         1.227958438     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4801416     RMS=    0.6774677184E-02
guidesymcheck> mean and sd:         0.4262503467        0.4093176882 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.7862386021        1.7862386021       -3.6220659528
      23        2.0112405251        2.0112405251       -3.3953415614
guidesymcheck> suggest replacing atom       23 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6183 E=     -121.4799108531 steps=   31 RMS= 0.62989E-02                               t=      380.3
guidesymcheck> suggest replacing atom       29 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6184 E=     -119.3709454188 steps=   56 RMS= 0.75833E-02                               t=      380.4
guidesymcheck> mean and sd:         0.4378676316        0.4538974220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.8673829534        4.2560015669       -3.1591273109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6185 E=    -119.508579528373     steps=   88 RMS= 0.59765E-02 Markov E=    -121.480141557978     t=      380.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6186 E=    -119.656973871990     steps=  114 RMS= 0.78072E-02 Markov E=    -121.480141557978     t=      380.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6187 E=    -121.479448510968     steps=   55 RMS= 0.59574E-02 Markov E=    -121.480141557978     t=      380.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6188 E=    -119.204008986208     steps=   96 RMS= 0.74744E-02 Markov E=    -121.479448510968     t=      380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6189 E=    -119.702901019765     steps=   77 RMS= 0.77546E-02 Markov E=    -121.479448510968     t=      380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6190 E=    -120.752794785987     steps=  102 RMS= 0.58911E-02 Markov E=    -121.479448510968     t=      380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6191 E=    -120.230719966503     steps=  129 RMS= 0.56226E-02 Markov E=    -121.479448510968     t=      380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6192 E=    -121.478536770137     steps=  105 RMS= 0.78892E-02 Markov E=    -121.479448510968     t=      380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6193 E=    -121.478713200120     steps=   52 RMS= 0.77871E-02 Markov E=    -121.478536770137     t=      380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6194 E=    -119.983688883039     steps=   62 RMS= 0.76918E-02 Markov E=    -121.478713200120     t=      380.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6195 E=    -120.203296881364     steps=   80 RMS= 0.68258E-02 Markov E=    -121.478713200120     t=      380.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6196 E=    -121.479350917952     steps=   55 RMS= 0.68718E-02 Markov E=    -121.478713200120     t=      381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6197 E=    -121.129676161066     steps=   88 RMS= 0.60280E-02 Markov E=    -121.479350917952     t=      381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6198 E=    -121.469837237274     steps=  119 RMS= 0.56556E-02 Markov E=    -121.479350917952     t=      381.1
guidesymopt> initial guidesym value for identity orientation=    -20.11796509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94471280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47200062     iterations=    13 aa      1.51806         1.49432       -0.161417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24383800     iterations=     6 aa    -0.738177         1.57185        0.676543E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94471280     iterations=    11 aa     0.625851         2.50865        -1.08263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45205101     iterations=     8 aa     -1.56039         1.51675        0.271142    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94471280     iterations=    11 aa     0.583231       -0.635549       -0.313551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46509737     iterations=    14 aa    -0.986051       -0.660943         2.00953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55144511     iterations=    11 aa     0.885912       -0.125652        -2.04133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01619991     iterations=     7 aa     0.374844       -0.814598        0.869783    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94471280     iterations=     8 aa     -1.59576        -2.44661         1.33288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13074903     iterations=     7 aa    -0.474838E-01    0.651028        -2.50316    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94471280     iterations=    12 aa     -1.04226         2.07987       -0.458706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47200062     iterations=    13 aa     -1.22566        0.808253        -2.63088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81640273     iterations=    11 aa    -0.133395         1.17788       -0.398983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47200062     iterations=    21 aa      2.36523       -0.302914        -1.14548    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94471280     iterations=     9 aa     0.910843        0.688774         2.40867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41249647     iterations=    17 aa     0.595009E-01    -1.06456         1.55305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01355584     iterations=    11 aa     0.532286         1.93533         1.90472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33057699     iterations=    10 aa    -0.775397         1.06395         2.52426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47200062     iterations=    11 aa    -0.924164       -0.487977       -0.779896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55144511     iterations=    10 aa     -2.62058        0.643947       -0.963434    
guidesymopt> BEST orientation guidesym value     -20.94471280     for aa     0.6258507210         2.508648237        -1.082633293     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4698372     RMS=    0.5655641340E-02
guidesymcheck> mean and sd:         0.4077986055        0.3794513027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.9351331894        1.9351331894       -3.2694292179
guidesymcheck> mean and sd:         0.4394312389        0.4555965887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.7417351108        2.9633585914       -3.6581163614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6199 E=    -120.284867323003     steps=   97 RMS= 0.64837E-02 Markov E=    -121.469837237274     t=      381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6200 E=    -120.477369084037     steps=   71 RMS= 0.70868E-02 Markov E=    -121.469837237274     t=      381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6201 E=    -120.177955444696     steps=   81 RMS= 0.75815E-02 Markov E=    -121.469837237274     t=      381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6202 E=    -120.966661516155     steps=   70 RMS= 0.55758E-02 Markov E=    -121.469837237274     t=      381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6203 E=    -118.428172349345     steps=  110 RMS= 0.73115E-02 Markov E=    -121.469837237274     t=      381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6204 E=    -121.293359196089     steps=   76 RMS= 0.63123E-02 Markov E=    -121.469837237274     t=      381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6205 E=    -121.204053415485     steps=   99 RMS= 0.48586E-02 Markov E=    -121.469837237274     t=      381.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6206 E=    -121.469450877847     steps=   54 RMS= 0.62691E-02 Markov E=    -121.469837237274     t=      381.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6207 E=    -121.468900187119     steps=   56 RMS= 0.71564E-02 Markov E=    -121.469450877847     t=      381.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6208 E=    -121.479106582493     steps=   51 RMS= 0.64147E-02 Markov E=    -121.468900187119     t=      381.6
guidesymopt> initial guidesym value for identity orientation=    -20.12776778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97277840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13460564     iterations=    17 aa      1.15199         1.34756        0.519485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02587451     iterations=    25 aa    -0.506176        -2.75799       -0.184395    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97277840     iterations=     7 aa     0.650149       -0.536440       -0.408273E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95486052     iterations=     7 aa     -1.20275         2.09012        -1.58549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84619673     iterations=    17 aa     -1.89012        -1.46039        -1.52228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56065807     iterations=    20 aa    -0.427076        0.797258         2.08674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22212857     iterations=    17 aa      1.36464        -1.08061         1.20716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01311877     iterations=     7 aa     0.402120       -0.303714       -0.392670    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49812203     iterations=     8 aa      1.90112        -1.02583        0.448688E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13197368     iterations=    15 aa    -0.451368        0.958315E-01    0.702616E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97277840     iterations=    18 aa     -2.41961       -0.383803        0.807019    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97277840     iterations=     8 aa     -2.12831        -1.66584         1.17724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11806622     iterations=    15 aa    -0.514382       -0.366286         1.39917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05022978     iterations=     9 aa      1.89880        -1.18286         1.29881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88748454     iterations=     6 aa      1.08114        0.781932       -0.248473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26406943     iterations=    17 aa      2.60042        0.947035       -0.306131    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97277840     iterations=    12 aa     0.503040       -0.688601       -0.510593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48123056     iterations=    14 aa     -1.02731       -0.322279        -1.11476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49812203     iterations=    16 aa     0.287263         1.24024        -2.27116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05022978     iterations=     7 aa     -1.88849        -1.13315        -1.22819    
guidesymopt> BEST orientation guidesym value     -20.97277840     for aa     0.6501487125       -0.5364401420       -0.4082734113E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4791066     RMS=    0.6414686288E-02
guidesymcheck> mean and sd:         0.4431875767        0.4649607086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.8069977102        2.8069977102       -3.6684733667
guidesymcheck> mean and sd:         0.4085966565        0.3658541556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8296858502        3.1994977469       -3.4072396981
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6209 E=    -120.164592345357     steps=  100 RMS= 0.54441E-02 Markov E=    -121.479106582493     t=      381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6210 E=    -119.282361330957     steps=  104 RMS= 0.79569E-02 Markov E=    -121.479106582493     t=      381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6211 E=    -121.383180920037     steps=   75 RMS= 0.76247E-02 Markov E=    -121.479106582493     t=      381.8
guidesymopt> initial guidesym value for identity orientation=    -20.12173884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87100244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39107575     iterations=    11 aa    -0.613879         2.06576       -0.295510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44223792     iterations=     9 aa    -0.495229        -2.49856        -1.27791    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87100244     iterations=     9 aa     0.417706       -0.785369       -0.768279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46368916     iterations=    13 aa     0.703393        -2.47954        0.799170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40347801     iterations=    21 aa     -1.18625        0.127808        -1.82029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40347801     iterations=    11 aa      1.42600         1.58025       -0.794102E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80085851     iterations=     9 aa      1.54896       -0.131317        -1.47652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16720745     iterations=    13 aa     0.858967         1.97830         1.70744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46368916     iterations=     9 aa    -0.851343        -2.26035        0.263553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96715511     iterations=    12 aa      1.64149        -1.57155         1.21660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98881928     iterations=    23 aa    -0.761156        -1.67798         1.72343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27707440     iterations=    23 aa      2.94359       -0.789722       -0.838796E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44223792     iterations=     7 aa    -0.758547        0.613840       -0.309003    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87100244     iterations=     7 aa    -0.726976E-01    -1.00691        -1.80338    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87100244     iterations=    20 aa    -0.420735        -1.05512        -2.35333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27707440     iterations=    29 aa      1.13727        -2.91221       -0.167911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10345738     iterations=    11 aa      1.16095         2.59987       -0.576348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46368916     iterations=     9 aa     -1.19654        -2.08245        0.114396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34662339     iterations=     8 aa    -0.152073       -0.391386        0.697755    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39107575     iterations=     6 aa     0.917429         2.16369        -1.04070    
guidesymopt> BEST orientation guidesym value     -20.87100244     for aa    -0.7269757974E-01    -1.006905701        -1.803377056     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3831809     RMS=    0.7624731714E-02
guidesymcheck> mean and sd:         0.4427126310        0.4376669719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.4948314944        2.4948314944       -3.6207278699
guidesymcheck> mean and sd:         0.4334659314        0.3933628857 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6385550267        2.6175225592       -3.4382847576
      23        1.8085966981        3.2911532942       -3.1617534195
guidesymcheck> suggest replacing atom       23 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6212 E=     -120.7416333756 steps=   92 RMS= 0.70098E-02                               t=      381.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6213 E=     -120.5398788376 steps=   83 RMS= 0.78456E-02                               t=      381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6214 E=    -120.826472459541     steps=   65 RMS= 0.69067E-02 Markov E=    -121.383180920037     t=      381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6215 E=    -120.119797688724     steps=  150 RMS= 0.63363E-02 Markov E=    -121.383180920037     t=      382.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6216 E=    -121.470462715538     steps=   67 RMS= 0.44005E-02 Markov E=    -121.383180920037     t=      382.1
guidesymopt> initial guidesym value for identity orientation=    -20.11301135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94211320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16826708     iterations=     8 aa     0.620984        -1.98331        -1.59273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17841575     iterations=    11 aa     -2.13822       -0.103393         2.20220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16826708     iterations=     9 aa      1.65273       -0.606351       -0.351010    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94211320     iterations=    17 aa     0.918020        0.665247         2.38022    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94211320     iterations=     7 aa     -1.88774         1.28516        0.705881E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54401293     iterations=    14 aa     -2.01910        -1.34910       -0.324708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26738311     iterations=    11 aa      2.85122       -0.995951E-01   -0.480542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54401293     iterations=    13 aa     -2.51982         1.28382        -1.08170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29135446     iterations=    18 aa     -2.16994         1.33069         1.43415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01817064     iterations=    10 aa      1.23531       -0.158156         2.68802    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94211320     iterations=     9 aa     -1.41407         1.80823       -0.251772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11245497     iterations=    17 aa     0.485076        -2.84223       -0.666719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29135446     iterations=    19 aa      1.88633         1.14634       -0.817154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80682519     iterations=     9 aa     -1.14363        0.578796         1.32242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00318404     iterations=    10 aa    -0.350152         1.09148        0.974643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01817064     iterations=    13 aa    -0.287219       -0.828495       -0.571114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31133560     iterations=     9 aa     -2.28946         1.18387        -1.26757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47145157     iterations=    13 aa      2.37331       -0.755442        -1.30622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47130299     iterations=    26 aa     0.471601        -2.28373       -0.928191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54401293     iterations=     8 aa     0.785715        0.174344        -1.37510    
guidesymopt> BEST orientation guidesym value     -20.94211320     for aa     0.9180204204        0.6652470952         2.380217695     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4704627     RMS=    0.4400472978E-02
guidesymcheck> mean and sd:         0.4369736392        0.4535501058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.7292995000        2.7292995000       -3.6609328693
guidesymcheck> mean and sd:         0.4076587458        0.3801509355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.9351510397        3.4404013919       -3.2631898176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6217 E=    -121.468869959841     steps=   54 RMS= 0.75927E-02 Markov E=    -121.470462715538     t=      382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6218 E=    -119.209429832412     steps=   85 RMS= 0.75829E-02 Markov E=    -121.468869959841     t=      382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6219 E=    -120.382842561942     steps=   82 RMS= 0.61176E-02 Markov E=    -121.468869959841     t=      382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6220 E=    -120.036056414935     steps=  104 RMS= 0.56291E-02 Markov E=    -121.468869959841     t=      382.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6221 E=    -120.793608141338     steps=  118 RMS= 0.63933E-02 Markov E=    -121.468869959841     t=      382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6222 E=    -119.098033085457     steps=  106 RMS= 0.56311E-02 Markov E=    -121.468869959841     t=      382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6223 E=    -121.469671669392     steps=   55 RMS= 0.67875E-02 Markov E=    -121.468869959841     t=      382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6224 E=    -120.189211649491     steps=   89 RMS= 0.72203E-02 Markov E=    -121.469671669392     t=      382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6225 E=    -120.256019005121     steps=  126 RMS= 0.49253E-02 Markov E=    -121.469671669392     t=      382.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6226 E=    -120.651008988938     steps=  153 RMS= 0.70697E-02 Markov E=    -121.469671669392     t=      382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6227 E=    -120.689925946656     steps=   75 RMS= 0.57725E-02 Markov E=    -121.469671669392     t=      382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6228 E=    -119.833064392669     steps=  142 RMS= 0.70166E-02 Markov E=    -121.469671669392     t=      382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6229 E=    -119.148204249302     steps=  148 RMS= 0.76424E-02 Markov E=    -121.469671669392     t=      382.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6230 E=    -121.478726485089     steps=   54 RMS= 0.77862E-02 Markov E=    -121.469671669392     t=      382.9
guidesymopt> initial guidesym value for identity orientation=    -20.18257215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21584343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04215419     iterations=    10 aa     0.981281        -1.46816        -2.11308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47133127     iterations=    14 aa     -2.03082         1.86191        -1.42158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21584343     iterations=    12 aa    -0.659502E-01    0.896334E-01    -3.07215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13316217     iterations=     9 aa     -1.27489       -0.203305       -0.932716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23501468     iterations=     8 aa     -2.06159        -1.66800         1.73688    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83106225     iterations=     9 aa     -1.98222        -1.97570         1.23119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18173958     iterations=    12 aa      1.37845        -1.21106       -0.883992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28983990     iterations=    12 aa      1.30244         1.71875       -0.423153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56982003     iterations=    13 aa     0.831356         1.24087        -2.89269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47133127     iterations=    31 aa     -1.81000        -1.24271       -0.205350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04215419     iterations=    14 aa      1.03941        -1.37856        -2.03255    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83106225     iterations=    16 aa     -2.41484       -0.311783E-01    0.684781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96395103     iterations=     8 aa     -1.62581       -0.451252        0.475102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42667418     iterations=    12 aa     0.960614         1.91012        0.234203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12347152     iterations=    14 aa     -2.53241        0.784937         1.79158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82855833     iterations=     9 aa     -1.03587        -1.85009        -1.36057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89380437     iterations=     9 aa      1.00432        0.964754       -0.834936E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56982003     iterations=     9 aa    -0.971364        0.109610        0.762826    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83106225     iterations=     8 aa     -2.43162       -0.497499        0.849462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21478903     iterations=    14 aa      2.41102         1.36483        0.172110E-01
guidesymopt> BEST orientation guidesym value     -20.83106225     for aa     -1.982223010        -1.975697830         1.231190153     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4787265     RMS=    0.7786209922E-02
guidesymcheck> mean and sd:         0.4388945485        0.3818797316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7628821803        1.7628821803       -3.4116847894
guidesymcheck> mean and sd:         0.4712601150        0.4809524987 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.6236806208        2.9403276860       -3.6722367950
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6231 E=    -120.000903530184     steps=   97 RMS= 0.77472E-02 Markov E=    -121.478726485089     t=      383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6232 E=    -121.479383698606     steps=   58 RMS= 0.65112E-02 Markov E=    -121.478726485089     t=      383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6233 E=    -121.361126297206     steps=  103 RMS= 0.76976E-02 Markov E=    -121.479383698606     t=      383.1
guidesymopt> initial guidesym value for identity orientation=    -20.04378409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05433500    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49862885     iterations=    17 aa    -0.392459        0.913933       -0.978886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05433500     iterations=    15 aa     0.431189E-01   -0.366054E-01   -0.352928E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01803349     iterations=    14 aa     0.383716        -2.14061        -1.61293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01803349     iterations=     9 aa      1.79891       -0.151766        0.132502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10639419     iterations=    12 aa     -1.46126        0.437195       -0.651128    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85480711     iterations=    22 aa     -1.19244         2.02158       -0.429790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10639419     iterations=     9 aa     0.766807         1.75129         1.52499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58219944     iterations=    13 aa    -0.939402        0.966729         2.60159    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85480711     iterations=    13 aa     0.814754       -0.237040        0.618171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58219944     iterations=    11 aa      1.02644        0.151131        -1.36556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12216960     iterations=     8 aa      1.83054       -0.467958         1.55990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58219944     iterations=    19 aa      1.14778       -0.612164        -2.48260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84024328     iterations=    18 aa    -0.508789E-01   -0.593166        -2.69329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84730844     iterations=    13 aa     0.254195         1.96172         1.33737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58382325     iterations=     6 aa     0.581645        -1.09863         2.26385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05433500     iterations=    19 aa     0.619484E-01    0.464859E-01     2.65903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10639419     iterations=     7 aa      1.64017       -0.326804       -0.472138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84024328     iterations=    10 aa     0.184484       -0.454149        -1.77557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10639419     iterations=    15 aa     0.268897         2.07867         1.87751    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85480711     iterations=    12 aa    -0.141494        -1.00730        -2.04479    
guidesymopt> BEST orientation guidesym value     -20.85480711     for aa     -1.192444290         2.021583287       -0.4297902345     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3611263     RMS=    0.7697618524E-02
guidesymcheck> mean and sd:         0.4247484775        0.3571797461 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4264747098        0.3795659641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.2307829408        3.5076497047       -3.6983590386
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6234 E=    -120.390461966633     steps=   82 RMS= 0.53073E-02 Markov E=    -121.361126297206     t=      383.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6235 E=    -120.370198814947     steps=  126 RMS= 0.57014E-02 Markov E=    -121.361126297206     t=      383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6236 E=    -121.361904639669     steps=   74 RMS= 0.78886E-02 Markov E=    -121.361126297206     t=      383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6237 E=    -120.643394061259     steps=   75 RMS= 0.54732E-02 Markov E=    -121.361904639669     t=      383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6238 E=    -121.530654124640     steps=  105 RMS= 0.69220E-02 Markov E=    -121.361904639669     t=      383.4
guidesymopt> initial guidesym value for identity orientation=    -20.02265622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79983750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08763816     iterations=     7 aa     0.614817E-01   -0.121120         1.87363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06105457     iterations=    12 aa     -1.23476        -2.38481        0.530340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41146414     iterations=     8 aa      1.40880        -1.01710         1.28492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08763816     iterations=    10 aa    -0.503998         3.00374        0.105553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42972092     iterations=    12 aa      1.02919        -2.08323         1.16970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10799122     iterations=     8 aa      2.00582         2.20954        0.517005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04183460     iterations=     8 aa     -2.17360       -0.491100E-01     1.78281    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79983750     iterations=    12 aa    -0.258791        -1.03572        -2.36758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85433480     iterations=    11 aa     0.161027        -1.65992        -1.78689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06105457     iterations=    16 aa     -2.46834         1.04277       -0.516706    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79983750     iterations=    10 aa      1.07064         2.56874        -1.18689    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33802328     iterations=    11 aa    -0.608120        -2.37084        0.528624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86825648     iterations=     8 aa     0.394587        -1.27571         1.14498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42972092     iterations=    29 aa     -1.03373        -1.79815        0.469174E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56993660     iterations=    10 aa      2.26550        0.333571       -0.696084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86825648     iterations=     9 aa     -1.46678       -0.212582        -1.79345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00645406     iterations=    13 aa      1.23389         1.48580        0.843947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41146414     iterations=    15 aa     -1.21547        -1.26127        -1.33389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36258391     iterations=    17 aa    -0.477383         1.06745         2.03742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00844541     iterations=    12 aa     0.361350         2.04972         1.71629    
guidesymopt> BEST orientation guidesym value     -20.79983750     for aa     0.3843660781       -0.7656583252        -1.061448663     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5306541     RMS=    0.6921976165E-02
guidesymcheck> mean and sd:         0.4621633950        0.3993947155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8444490818        1.8444490818       -3.7035564103
guidesymcheck> mean and sd:         0.4638417507        0.4040949192 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8444490818        2.2545298702       -3.1235987462
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6239 E=    -121.533067539576     steps=   61 RMS= 0.75780E-02 Markov E=    -121.530654124640     t=      383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6240 E=    -120.517063131496     steps=   85 RMS= 0.68425E-02 Markov E=    -121.533067539576     t=      383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6241 E=    -121.532202263189     steps=   58 RMS= 0.71126E-02 Markov E=    -121.533067539576     t=      383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6242 E=    -120.370120079158     steps=   75 RMS= 0.76098E-02 Markov E=    -121.532202263189     t=      383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6243 E=    -120.605780404774     steps=   80 RMS= 0.75409E-02 Markov E=    -121.532202263189     t=      383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6244 E=    -121.254454245173     steps=   65 RMS= 0.70962E-02 Markov E=    -121.532202263189     t=      383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6245 E=    -121.532758186120     steps=   67 RMS= 0.63439E-02 Markov E=    -121.532202263189     t=      383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6246 E=    -120.354607448546     steps=   97 RMS= 0.64215E-02 Markov E=    -121.532758186120     t=      383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6247 E=    -121.531299102760     steps=   93 RMS= 0.65429E-02 Markov E=    -121.532758186120     t=      383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6248 E=    -121.072061501173     steps=   57 RMS= 0.78976E-02 Markov E=    -121.531299102760     t=      383.9
guidesymopt> initial guidesym value for identity orientation=    -20.00307272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30695451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06424221     iterations=     9 aa      1.39648         2.82541        0.586661    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36239002     iterations=    10 aa     0.165088E-01     1.10002         1.13618    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69890956     iterations=    13 aa     0.276217       -0.833365        -1.40724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83676195     iterations=    14 aa    -0.901936        -1.36647        0.103255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06266501     iterations=     7 aa     0.475124         1.13351         1.36404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20579818     iterations=    11 aa     -1.84571       -0.705309        -1.91759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07622353     iterations=     7 aa    -0.725373E-01   -0.118566       -0.974548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07622353     iterations=     9 aa      2.82606        -1.48026       -0.194674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07529980     iterations=    15 aa    -0.103617        -1.36900        0.255772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07529980     iterations=     8 aa    -0.314263        -1.33174       -0.615473E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42643236     iterations=     9 aa     0.616991         2.14530        0.568406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30695451     iterations=    16 aa      2.32384        0.951085         1.21674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42643236     iterations=    13 aa      2.14151        0.625686       -0.562668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36239002     iterations=    13 aa     0.361956        0.983644        0.527632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36239002     iterations=    11 aa     0.953682E-01     1.08112         1.00535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09283507     iterations=     8 aa      1.41356         1.48657         1.40348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06424221     iterations=    11 aa    -0.377497E-01    0.420239        -1.67494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80591224     iterations=     7 aa    -0.339240        0.744059        -2.03789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29144136     iterations=    10 aa     -1.16818        0.412331        0.705493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06728694     iterations=     8 aa     0.969927E-01    0.157414        -2.44592    
guidesymopt> BEST orientation guidesym value     -20.69890956     for aa     0.2762167877       -0.8333646326        -1.407244592     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0720615     RMS=    0.7897570186E-02
guidesymcheck> mean and sd:         0.5026622053        0.4509930393 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.1521322880        2.1521322880       -3.7355196824
guidesymcheck> mean and sd:         0.4529849984        0.3879452263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7585143183        2.2752235328       -3.4887413765
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6249 E=    -120.400845389171     steps=   79 RMS= 0.71512E-02 Markov E=    -121.072061501173     t=      383.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6250 E=    -119.911751119838     steps=  111 RMS= 0.76751E-02 Markov E=    -121.072061501173     t=      384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6251 E=    -120.912872882140     steps=  113 RMS= 0.78676E-02 Markov E=    -121.072061501173     t=      384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6252 E=    -119.538973475407     steps=  104 RMS= 0.64680E-02 Markov E=    -121.072061501173     t=      384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6253 E=    -120.525473656283     steps=  111 RMS= 0.58662E-02 Markov E=    -121.072061501173     t=      384.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6254 E=    -118.713680176281     steps=   62 RMS= 0.66574E-02 Markov E=    -121.072061501173     t=      384.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6255 E=    -120.962415899648     steps=  107 RMS= 0.68731E-02 Markov E=    -121.072061501173     t=      384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6256 E=    -120.787277849407     steps=   63 RMS= 0.56973E-02 Markov E=    -121.072061501173     t=      384.3
guidesymopt> initial guidesym value for identity orientation=    -19.87939924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14987511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54832471     iterations=     8 aa    -0.103389        -1.03904        -2.18702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15877821     iterations=    16 aa     -1.84135        -1.55923         1.40678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06793712     iterations=    13 aa     -1.92215         2.35376        0.172458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16978182     iterations=     8 aa      1.76444       -0.357185        0.331266E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54832471     iterations=     9 aa     0.138504       -0.946581        -1.74245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12103497     iterations=     6 aa    -0.676443        -1.21468         2.56103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14817691     iterations=    11 aa      1.09663       -0.136609         1.70339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21366840     iterations=    11 aa      1.94915        -2.14312        -1.16350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33289028     iterations=    17 aa    -0.583298E-01     1.14731         1.71112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95357413     iterations=    13 aa     -1.34142         2.53409       -0.429476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14987511     iterations=    12 aa      2.06068        0.387214         1.23208    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54832471     iterations=    21 aa     0.118480       -0.956007        -1.78280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04228737     iterations=     9 aa      1.92381       -0.283745         1.76109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09394132     iterations=     7 aa     -1.42628         1.00572       -0.950363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14987511     iterations=    16 aa    -0.898607        0.881258       -0.380943E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14817691     iterations=    15 aa      2.91865        0.761292        -1.52098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36367342     iterations=     6 aa      2.14076        -1.38883        -1.38385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16978182     iterations=     9 aa     0.942069        -1.73276        -1.17560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36367342     iterations=    20 aa      2.05213        -1.63080        -1.44922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90832447     iterations=    14 aa    -0.970975         1.40594        -2.40222    
guidesymopt> BEST orientation guidesym value     -20.54832471     for aa     0.1385039878       -0.9465807648        -1.742452098     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7872778     RMS=    0.5697297746E-02
guidesymcheck> mean and sd:         0.5314840546        0.5357373869 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.4893237653        2.4893237653       -3.5609794946
      29        2.8941979034        2.8941979034       -3.6146769499
guidesymcheck> suggest replacing atom       29 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6257 E=     -120.3031386836 steps=   54 RMS= 0.77507E-02                               t=      384.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6258 E=     -119.2215781577 steps=   79 RMS= 0.65943E-02                               t=      384.4
guidesymcheck> mean and sd:         0.4753255487        0.4035013704 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6259 E=    -118.692694316098     steps=  146 RMS= 0.53421E-02 Markov E=    -120.787277849407     t=      384.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6260 E=    -120.410731820029     steps=   66 RMS= 0.71674E-02 Markov E=    -120.787277849407     t=      384.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6261 E=    -120.790274445013     steps=   69 RMS= 0.67668E-02 Markov E=    -120.787277849407     t=      384.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6262 E=    -121.113038638254     steps=  133 RMS= 0.69247E-02 Markov E=    -120.790274445013     t=      384.7
guidesymopt> initial guidesym value for identity orientation=    -20.14968723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35698940    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.37296740     iterations=    11 aa     -1.90638        -1.83009         1.14717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59742860     iterations=    11 aa      2.16239        0.411863       -0.646605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98756196     iterations=    17 aa    -0.883744        -1.99919        0.235274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68615800     iterations=     6 aa    -0.810257        0.433450       -0.337077E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37296740     iterations=     7 aa     0.871792        0.532591         1.92343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60459313     iterations=     7 aa      1.73280       -0.849121       -0.133393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57439080     iterations=    21 aa      1.95302         1.94699         1.57404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34394887     iterations=    10 aa      1.11275        -1.33383        -1.40170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47429673     iterations=    18 aa     -1.08685        -2.35956        0.591335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34394887     iterations=    13 aa    -0.960975         1.59291        -1.58835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68615800     iterations=     8 aa      1.91968        -1.12181       -0.613297E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37296740     iterations=    22 aa     0.884229       -0.365857E-01    0.836018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53096638     iterations=     8 aa      1.36953         1.11091        -1.47215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19796614     iterations=     8 aa     -1.11812        0.759443         1.92544    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37296740     iterations=    11 aa     0.897288        0.377957         1.65068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16837562     iterations=     6 aa     -1.48081       -0.655817       -0.339666E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92531314     iterations=     9 aa     -1.19395        -1.30772        -1.89871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41458573     iterations=    10 aa     0.252169         1.85869        0.488504E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19796614     iterations=    16 aa     -1.55648        0.336661         2.53556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86445055     iterations=    10 aa      1.09797        0.121162        -1.24363    
guidesymopt> BEST orientation guidesym value     -21.37296740     for aa     -1.906377025        -1.830092392         1.147170328     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1130386     RMS=    0.6924700275E-02
guidesymcheck> mean and sd:         0.3780503116        0.3786576159 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.5342161534        1.5342161534       -3.5904366452
      57        1.6721948897        1.6721948897       -2.8461176681
guidesymcheck> suggest replacing atom       57 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6263 E=     -120.8084594634 steps=   71 RMS= 0.72294E-02                               t=      384.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6264 E=     -121.1131892998 steps=   83 RMS= 0.74880E-02                               t=      384.8
guidesymcheck> mean and sd:         0.4036646514        0.4150709785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8785740397        3.4127901932       -3.1086228558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6265 E=    -119.812081356911     steps=   60 RMS= 0.75939E-02 Markov E=    -121.113038638254     t=      384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6266 E=    -120.865261887678     steps=   96 RMS= 0.61656E-02 Markov E=    -121.113038638254     t=      384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6267 E=    -118.194575841214     steps=  124 RMS= 0.64550E-02 Markov E=    -121.113038638254     t=      385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6268 E=    -121.113072827753     steps=   65 RMS= 0.65074E-02 Markov E=    -121.113038638254     t=      385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6269 E=    -120.586547458430     steps=  130 RMS= 0.75581E-02 Markov E=    -121.113072827753     t=      385.1
guidesymopt> initial guidesym value for identity orientation=    -19.74726564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41455733    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66821064     iterations=    13 aa     0.897875        0.437270       -0.807968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66821064     iterations=     7 aa     0.256927        0.961872        0.765826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41455733     iterations=    28 aa     0.941199        -2.14269       -0.717931    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86888423     iterations=    10 aa     0.682762       -0.590579       -0.399691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86888423     iterations=    15 aa      2.88301         1.66350        -1.36512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15365500     iterations=    13 aa     0.239257       -0.896934       -0.758609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98699082     iterations=    10 aa      1.55655       -0.653529E-01   -0.178989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92633758     iterations=     7 aa      1.62774        0.490107E-03    -2.44058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55138195     iterations=     9 aa     0.993642         1.79842       -0.784715    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40704951     iterations=     9 aa    -0.498031       -0.852748        0.350702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69680066     iterations=     8 aa      1.63959        -1.98996        0.371242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98699082     iterations=     8 aa     -1.28094         1.17287        -1.24170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18364243     iterations=    10 aa      1.70826         2.22613        0.896333    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24083249     iterations=    17 aa     -1.32507        -1.42833        -1.30632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66821064     iterations=    10 aa    -0.306538         1.07804         1.73827    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86888423     iterations=    13 aa     0.927435        0.487557         1.81334    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86888423     iterations=    13 aa     0.313533       -0.928217        -1.38384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18735764     iterations=     8 aa     0.213769E-01    -1.05735        0.406527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94008679     iterations=     8 aa    -0.825804E-02    0.781748         2.24270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27430603     iterations=    20 aa     0.297087        -1.17025         1.13517    
guidesymopt> BEST orientation guidesym value     -20.86888423     for aa      2.883013433         1.663503018        -1.365119573     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5865475     RMS=    0.7558142337E-02
guidesymcheck> mean and sd:         0.3946990057        0.3462906069 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5679487264        1.5679487264       -3.4776882889
guidesymcheck> mean and sd:         0.4438648338        0.4485949490 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.9774212026        3.5453699289       -3.4776882889
      37        2.2353365383        2.9196359222       -3.3805044963
guidesymcheck> suggest replacing atom       37 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6270 E=     -119.2505258917 steps=   70 RMS= 0.69199E-02                               t=      385.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6271 E=     -120.6317458111 steps=   76 RMS= 0.77221E-02                               t=      385.2
guidesymcheck> new minimum improves the energy from     -120.5865475     to     -120.6317458    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6272 E=    -119.549268415745     steps=   85 RMS= 0.57868E-02 Markov E=    -120.631745811117     t=      385.3
guidesymopt> initial guidesym value for identity orientation=    -19.73562731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25284060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89281152     iterations=     7 aa    -0.457610        0.159832        0.521301    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91466548     iterations=    12 aa     -1.64014         1.54461       -0.260903    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91466548     iterations=    11 aa     0.518717       -0.775934       -0.869343    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91466548     iterations=    11 aa     -2.12147        -1.33506         1.06748    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91466548     iterations=    14 aa     -1.78609         1.35870       -0.147814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03058745     iterations=    16 aa     0.326613        -1.58429        0.725482E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97556551     iterations=    15 aa      1.40095        0.501431       -0.643603E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25284060     iterations=    16 aa     0.114903        -2.43174        -1.07240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86769388     iterations=    20 aa      2.74251       -0.320874       -0.850729E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13666058     iterations=    17 aa     -1.07900        0.484368       -0.184006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77744159     iterations=    11 aa     -1.98881       -0.977669       -0.518236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34823508     iterations=    10 aa     0.101230        -1.09463         1.47660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02230216     iterations=    12 aa     0.376598         1.09085       -0.259724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75895473     iterations=     8 aa     0.189990       -0.681664E-01    0.855083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34823508     iterations=    12 aa     0.878002         1.98663        0.350626    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71609950     iterations=     9 aa     0.902611         2.46677       -0.381159E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91466548     iterations=     9 aa     -2.31196       -0.191438        0.630720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09453212     iterations=    12 aa     0.602123         1.79157         1.73943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77744159     iterations=    11 aa      1.71411        -1.98437         1.35891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97556551     iterations=    11 aa     -1.67667        0.467468       -0.930363    
guidesymopt> BEST orientation guidesym value     -20.91466548     for aa     -1.786091356         1.358698033       -0.1478135134     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6317458     RMS=    0.5786833764E-02
guidesymcheck> mean and sd:         0.4242130942        0.3958860820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.1464130278        2.1464130278       -3.5507816013
guidesymcheck> mean and sd:         0.4036620849        0.3709809141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0723966281        4.2188096559       -3.5507816013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6273 E=    -119.054966928630     steps=   74 RMS= 0.78158E-02 Markov E=    -120.631745811117     t=      385.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6274 E=    -120.642701741680     steps=   70 RMS= 0.70552E-02 Markov E=    -120.631745811117     t=      385.4
guidesymopt> initial guidesym value for identity orientation=    -19.76476130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34061553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00407544     iterations=     8 aa     0.934797       -0.573673E-01    0.832414    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00407544     iterations=    15 aa     0.293406         2.53925        -1.15055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92504174     iterations=     8 aa      2.66794       -0.459979        0.309047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68630203     iterations=    15 aa     -2.42522        0.511767        -1.18171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76552350     iterations=    10 aa     0.378758       -0.288078       -0.802030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34061553     iterations=     8 aa    -0.110928         1.09225        -1.80708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63545788     iterations=     7 aa     -1.68008       -0.543338         2.08488    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00407544     iterations=    13 aa     0.581919       -0.723724       -0.713753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34061553     iterations=    18 aa    -0.827962        0.442020       -0.151983E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70180375     iterations=    10 aa     0.258303        0.286274E-01   -0.361418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42557142     iterations=    12 aa    -0.954719       -0.401434       -0.815434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90108207     iterations=     9 aa     0.136614E-01   -0.482791         2.95330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68630203     iterations=     9 aa     0.511076        -2.29011        0.938036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68630203     iterations=    12 aa    -0.725546E-01     1.04688         1.30523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68630203     iterations=    11 aa    -0.808818         1.00361         2.37541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99503320     iterations=    15 aa     -3.20372       -0.331308E-01   -0.199189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68630203     iterations=    13 aa    -0.622697        -2.11225        0.404975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85224394     iterations=    14 aa     -1.61545         2.44254        0.394949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42557142     iterations=    18 aa    -0.350922       -0.964540        0.688347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34061553     iterations=    11 aa      2.24136        0.673147        0.829398    
guidesymopt> BEST orientation guidesym value     -21.00407544     for aa     0.9347966982       -0.5736733784E-01    0.8324138851     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6427017     RMS=    0.7055227050E-02
guidesymcheck> mean and sd:         0.3984832133        0.3639404402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9109913175        1.9109913175       -3.5135471019
guidesymcheck> mean and sd:         0.4226887567        0.3965221155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0661623933        3.9771537109       -3.5135471019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6275 E=    -119.842781316408     steps=   73 RMS= 0.64160E-02 Markov E=    -120.642701741680     t=      385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6276 E=    -120.597736145961     steps=   84 RMS= 0.75585E-02 Markov E=    -120.642701741680     t=      385.5
guidesymopt> initial guidesym value for identity orientation=    -19.72628081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25147433    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25147433     iterations=     9 aa     -1.05656        0.326216        0.384002E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30570331     iterations=    14 aa    -0.971633       -0.334344         1.49476    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99466946     iterations=    16 aa     -1.24718        -1.00391        0.420860    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66238970     iterations=    10 aa      1.81690        -1.98161         1.44526    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00776049     iterations=    19 aa      3.60751        0.651817        -1.12829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49037326     iterations=    15 aa     -1.09480         1.93615        0.968025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38992260     iterations=    14 aa     -1.04771       -0.201648        -1.18414    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00776049     iterations=    16 aa     0.571684       -0.735507       -0.754242    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00776049     iterations=    15 aa     -1.89832        -1.78285         1.20867    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00776049     iterations=    20 aa     0.456605       -0.839163        -1.05428    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00776049     iterations=    15 aa    -0.662542E-01     2.48239        -1.04460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84766181     iterations=     8 aa    -0.438513        0.340037E-01    -2.13040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21439935     iterations=    12 aa      1.36197       -0.987754        -1.07000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87079072     iterations=    13 aa     0.222056         1.33645       -0.697132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96191052     iterations=    10 aa     0.370695         1.51665       -0.603345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25147433     iterations=    13 aa    -0.568549         1.06707        -1.35045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28440739     iterations=     8 aa      1.99378       -0.424238        0.403405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30570331     iterations=    20 aa      1.51321        -1.65728       -0.384528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84766181     iterations=    11 aa    -0.364372       -0.130637        -1.29968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00934668     iterations=    12 aa      1.88003        -2.33318        0.522408E-01
guidesymopt> BEST orientation guidesym value     -21.00776049     for aa     -1.898323809        -1.782847109         1.208670967     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5977361     RMS=    0.7558518686E-02
guidesymcheck> mean and sd:         0.4155439974        0.3928291634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9724804760        1.9724804760       -3.6481575409
guidesymcheck> mean and sd:         0.3950719458        0.3720801948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0236855619        3.9961660379       -3.6481575409
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6277 E=    -120.597192691352     steps=   84 RMS= 0.78073E-02 Markov E=    -120.597736145961     t=      385.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6278 E=    -120.035801394126     steps=   67 RMS= 0.62288E-02 Markov E=    -120.597192691352     t=      385.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6279 E=    -120.395045653412     steps=   79 RMS= 0.60089E-02 Markov E=    -120.597192691352     t=      385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6280 E=    -120.048991581800     steps=   97 RMS= 0.62425E-02 Markov E=    -120.597192691352     t=      385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6281 E=    -119.743092769008     steps=  102 RMS= 0.60825E-02 Markov E=    -120.597192691352     t=      385.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6282 E=    -120.103542072822     steps=  153 RMS= 0.70827E-02 Markov E=    -120.597192691352     t=      385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6283 E=    -119.942447051252     steps=   94 RMS= 0.63981E-02 Markov E=    -120.597192691352     t=      385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6284 E=    -120.484188014753     steps=   87 RMS= 0.75145E-02 Markov E=    -120.597192691352     t=      386.0
guidesymopt> initial guidesym value for identity orientation=    -19.57521947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51606907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51606907     iterations=    21 aa     0.504392        -2.28539        0.971737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79419006     iterations=     7 aa      2.14988        0.132064E-02     1.31111    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51606907     iterations=    12 aa     -2.00912         2.06844        -1.53297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72496396     iterations=    21 aa     0.812577        -3.02463       -0.376095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73682042     iterations=     7 aa      2.55798        0.537217        -1.71556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73784103     iterations=    10 aa    -0.123638        0.634498E-01     1.67913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90467414     iterations=     8 aa    -0.406933        0.946343         1.30501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26750291     iterations=    17 aa     -1.17745        0.456565        -2.23881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98768058     iterations=     9 aa    -0.941740       -0.595872E-01     1.00807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26750291     iterations=    13 aa    -0.591865       -0.783757        0.886058E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41619076     iterations=    18 aa     0.974483        0.186372         1.33684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80872045     iterations=     6 aa     0.866258         2.69833       -0.513192E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72483962     iterations=     8 aa    -0.331832       -0.200462        0.609947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22086781     iterations=     6 aa     0.231180        -1.17523       -0.766772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22086781     iterations=    13 aa     0.307583        -1.14741       -0.647996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85567298     iterations=    12 aa    -0.786298E-01    -1.49898       -0.534126E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72496396     iterations=    10 aa    -0.217082       -0.102311        0.247565    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51606907     iterations=    12 aa     0.331548        0.944944        0.606660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78901617     iterations=     7 aa    -0.342330        -1.89391       -0.617490    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51606907     iterations=    12 aa    -0.350559        -2.18858        0.579723    
guidesymopt> BEST orientation guidesym value     -20.51606907     for aa      1.013232715        0.2739282411        -1.166423315     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4841880     RMS=    0.7514498477E-02
guidesymcheck> mean and sd:         0.4570577089        0.3160307147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.4148589093        1.4148589093       -3.3673336429
      30        1.4358907487        1.4358907487       -3.3999691334
guidesymcheck> suggest replacing atom       30 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6285 E=     -120.7671761667 steps=   61 RMS= 0.68386E-02                               t=      386.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6286 E=     -120.5539558823 steps=   97 RMS= 0.76726E-02                               t=      386.1
guidesymcheck> mean and sd:         0.4756371696        0.3572369972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0519485394        2.5087763822       -3.6283578165
guidesymcheck> new minimum improves the energy from     -120.4841880     to     -120.7671762    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6287 E=    -120.709770964646     steps=  169 RMS= 0.69074E-02 Markov E=    -120.767176166737     t=      386.2
guidesymopt> initial guidesym value for identity orientation=    -19.64210930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11047693    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47066308     iterations=    16 aa     -2.28143       -0.527245        0.789109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47066308     iterations=     8 aa     -2.12660        0.659326        0.235911    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47066308     iterations=     9 aa     0.783856E-01    -1.07859        -1.80486    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72988274     iterations=    10 aa     0.700299         1.22165        -1.30646    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85705913     iterations=    12 aa     0.885435         1.38224        -1.20804    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62098862     iterations=    13 aa      1.11194        0.864132E-01    -1.48788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68366901     iterations=     7 aa    -0.622316       -0.831962        -1.77845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18332549     iterations=    11 aa     -1.09524         1.73639       -0.994520E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94497402     iterations=    10 aa     0.633205       -0.967016         1.43326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63121008     iterations=    12 aa     -2.13282         1.46214        0.468720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65058614     iterations=    17 aa      2.03877        -1.12970        -1.01996    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62098862     iterations=    13 aa     0.291014        0.984273        0.703980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18332549     iterations=    10 aa     0.589594       -0.917930       -0.129016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76190184     iterations=    13 aa     0.935583E-01    0.825200E-01   -0.722488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02953216     iterations=    10 aa     0.356904         1.01839        -2.01177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04025963     iterations=    16 aa      1.30674        -1.12046        -1.20212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94497402     iterations=     7 aa     0.945828E-01    -1.05755        0.555369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82109192     iterations=    12 aa      1.39588        -1.26904        0.375331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56119295     iterations=    15 aa     0.459294         2.92902       -0.716267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93709715     iterations=    12 aa     -1.96853       -0.188060        -2.13893    
guidesymopt> BEST orientation guidesym value     -20.62098862     for aa      1.111939378        0.8641321141E-01    -1.487884616     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7671762     RMS=    0.6907395616E-02
guidesymcheck> mean and sd:         0.4525578295        0.3170303758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4794419942        1.4794419942       -3.4886376271
guidesymcheck> mean and sd:         0.4569486789        0.3363314633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8701818674        2.3542801036       -3.7030865499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6288 E=    -119.243252359501     steps=  137 RMS= 0.67977E-02 Markov E=    -120.767176166737     t=      386.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6289 E=    -120.740774065478     steps=   87 RMS= 0.37097E-02 Markov E=    -120.767176166737     t=      386.3
guidesymopt> initial guidesym value for identity orientation=    -19.42272403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82260758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.46985695     iterations=    17 aa      1.69926         2.10902       -0.193165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59027017     iterations=    11 aa    -0.681275       -0.530462         2.38112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.55816490     iterations=     9 aa     -1.71162        0.242907       -0.874068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76150025     iterations=    12 aa    -0.331070         2.31455        0.969368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66849394     iterations=    15 aa      1.68371        0.238479        0.323647E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.21365737     iterations=    17 aa      1.11504       -0.164370        -1.90727    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25969017     iterations=    20 aa    -0.980093        -1.04742        -2.56342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46493551     iterations=    11 aa     0.139165        0.110656         2.43800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.57237589     iterations=     8 aa    -0.803842        -1.25911       -0.759887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.56615676     iterations=     8 aa      1.96847         2.23212       -0.838346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.56615676     iterations=    15 aa    -0.103102       -0.626983        -1.78678    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.25969017     iterations=     9 aa    -0.396171        -1.13697        -1.86506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.52745362     iterations=     9 aa      2.07965       -0.447939         1.48109    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.25969017     iterations=    11 aa    -0.576100        -1.12721        -2.10096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21365737     iterations=     6 aa    -0.442790        -2.20316        0.523921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.43120277     iterations=     9 aa      1.59609        0.311808        0.904187    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.25969017     iterations=    18 aa     -2.21901        0.345751        0.817798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.46255944     iterations=    12 aa      1.89747        0.897604        -1.89659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21365737     iterations=    13 aa     0.666142        0.672902       -0.200445    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.25969017     iterations=     9 aa     0.158083        -1.05223        -1.00502    
guidesymopt> BEST orientation guidesym value     -20.25969017     for aa    -0.9800929356        -1.047419081        -2.563416174     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7407741     RMS=    0.3709672473E-02
guidesymcheck> mean and sd:         0.4454785623        0.3355265980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.4744052974        1.4744052974       -3.2198886404
      38        1.7619997438        1.7619997438       -3.6571957793
guidesymcheck> suggest replacing atom       38 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6290 E=     -119.3995649193 steps=   80 RMS= 0.60055E-02                               t=      386.4
guidesymcheck> suggest replacing atom       59 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6291 E=     -119.9660947840 steps=   93 RMS= 0.77485E-02                               t=      386.5
guidesymcheck> mean and sd:         0.4222210192        0.2704797279 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6292 E=    -119.871758071784     steps=  120 RMS= 0.57457E-02 Markov E=    -120.740774065478     t=      386.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6293 E=    -120.755239164300     steps=   70 RMS= 0.53922E-02 Markov E=    -120.740774065478     t=      386.6
guidesymopt> initial guidesym value for identity orientation=    -19.45339454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75371459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.28845044     iterations=     8 aa    -0.404131         1.67919       -0.950218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53495358     iterations=     8 aa    -0.604388       -0.476234E-02    -2.35696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.76374375     iterations=     9 aa     -1.37951        -2.27469        0.126924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58139320     iterations=    12 aa    -0.901790       -0.305658         2.99493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63582274     iterations=     7 aa    -0.519190         2.75234       -0.528803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62486869     iterations=     9 aa     0.728238        -1.59067         2.50021    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49081184     iterations=    10 aa     0.199789        -1.05702       -0.907360    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66194810     iterations=    16 aa     0.131966         2.40871         1.29402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74939723     iterations=     9 aa     0.614014        -1.37559        0.883824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63025550     iterations=     9 aa    -0.485909        0.463113       -0.364339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81101002     iterations=    12 aa      2.18976        0.499675       -0.647585    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49081184     iterations=     8 aa     -2.33524       -0.760376         1.30158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65444376     iterations=    14 aa     -1.49895        -1.77954        -1.43068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65444376     iterations=    10 aa      2.16137       -0.311713         1.16234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28673042     iterations=    16 aa      1.13079       -0.611696        -2.50700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28673042     iterations=    10 aa     0.999452        0.174489        -1.32691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.47127471     iterations=    10 aa    -0.917672        0.516757         1.48209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72292210     iterations=     7 aa    -0.366457        -1.76851         1.96154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69365272     iterations=     7 aa      1.20053       -0.716463        -1.16045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90145228     iterations=    11 aa    -0.200800        0.990985       -0.835054    
guidesymopt> BEST orientation guidesym value     -20.49081184     for aa     -2.335237773       -0.7603763932         1.301575735     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7552392     RMS=    0.5392185082E-02
guidesymcheck> mean and sd:         0.3952471258        0.2817246398 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4155247666        0.3248936752 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.4243673782        1.7525742905       -3.0853905015
      38        1.5892935379        2.5883083940       -3.6733511387
guidesymcheck> suggest replacing atom       38 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6294 E=     -119.4480779850 steps=   91 RMS= 0.71964E-02                               t=      386.7
guidesymcheck> suggest replacing atom       59 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6295 E=     -119.5175361276 steps=  106 RMS= 0.63025E-02                               t=      386.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6296 E=    -119.525304707679     steps=   99 RMS= 0.69320E-02 Markov E=    -120.755239164300     t=      386.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6297 E=    -120.754656456372     steps=   78 RMS= 0.75108E-02 Markov E=    -120.755239164300     t=      386.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6298 E=    -120.790265175925     steps=  131 RMS= 0.67050E-02 Markov E=    -120.754656456372     t=      386.9
guidesymopt> initial guidesym value for identity orientation=    -19.27727540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98830757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55688818     iterations=     7 aa     -2.43404        0.186274       -0.983047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52346022     iterations=    11 aa     -1.79366        0.490409E-01     1.74444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76959098     iterations=    15 aa    -0.708712        -1.88962         1.66549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94046611     iterations=     9 aa      2.08533        0.639466       -0.514297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55056966     iterations=     8 aa     -1.23112        0.467335        -1.42019    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55688818     iterations=     7 aa    -0.420100        -2.24601        0.538581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67863438     iterations=    12 aa      1.88333         1.08672        0.133195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71499834     iterations=    13 aa      1.38519       -0.951202         2.00956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94046611     iterations=    12 aa    -0.732226       -0.689007        0.260162E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98830757     iterations=    11 aa    -0.886058        0.788025       -0.293591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69345545     iterations=    10 aa      2.02204       -0.280088         2.31034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02444244     iterations=    16 aa    -0.957476        0.648195         2.23486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94046611     iterations=    10 aa    -0.847762       -0.548502       -0.304381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79372913     iterations=    15 aa     -1.85731         1.45029       -0.561888E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55688818     iterations=     7 aa    -0.259295         1.01833         1.72176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93124692     iterations=    13 aa     -1.38893         1.51995        0.660889E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.44548890     iterations=    10 aa      2.52630        -2.04355        0.883502E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55688818     iterations=    11 aa     -2.30686       -0.408829       -0.749700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69345545     iterations=    16 aa     -2.08195        0.240606        -2.37347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62922161     iterations=     9 aa    -0.639633         1.15651        0.424155    
guidesymopt> BEST orientation guidesym value     -20.55688818     for aa    -0.4201003167        -2.246007989        0.5385810502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7902652     RMS=    0.6704991118E-02
guidesymcheck> mean and sd:         0.4370259055        0.3764331477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2752043996        2.2752043996       -3.7387169964
guidesymcheck> mean and sd:         0.4284204982        0.4005717882 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6979807203        2.7520497833       -3.6913058762
       4        2.4370428744        4.7122472740       -3.7387169964
guidesymcheck> suggest replacing atom        4 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6299 E=     -118.6685742097 steps=   47 RMS= 0.64549E-02                               t=      386.9
guidesymcheck> suggest replacing atom       28 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6300 E=     -119.0235838883 steps=   61 RMS= 0.63647E-02                               t=      387.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6301 E=    -119.986052771577     steps=  112 RMS= 0.70161E-02 Markov E=    -120.790265175925     t=      387.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6302 E=    -119.880248427282     steps=   88 RMS= 0.61550E-02 Markov E=    -120.790265175925     t=      387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6303 E=    -120.689046210029     steps=   57 RMS= 0.58374E-02 Markov E=    -120.790265175925     t=      387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6304 E=    -120.790715533023     steps=   48 RMS= 0.66400E-02 Markov E=    -120.790265175925     t=      387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6305 E=    -120.569386491311     steps=   77 RMS= 0.68181E-02 Markov E=    -120.790715533023     t=      387.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6306 E=    -118.660426706507     steps=  102 RMS= 0.72562E-02 Markov E=    -120.790715533023     t=      387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6307 E=    -120.791454826140     steps=   66 RMS= 0.56360E-02 Markov E=    -120.790715533023     t=      387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6308 E=    -119.332907865266     steps=  103 RMS= 0.66019E-02 Markov E=    -120.791454826140     t=      387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6309 E=    -120.081033257960     steps=  116 RMS= 0.67006E-02 Markov E=    -120.791454826140     t=      387.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6310 E=    -119.324943931595     steps=  133 RMS= 0.68620E-02 Markov E=    -120.791454826140     t=      387.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6311 E=    -120.737198251412     steps=   66 RMS= 0.73206E-02 Markov E=    -120.791454826140     t=      387.5
guidesymopt> initial guidesym value for identity orientation=    -19.36873568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40978848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.48557689     iterations=     9 aa    -0.172587       -0.405020         2.02758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53265077     iterations=    14 aa     -3.15140        0.742337        0.336918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51250763     iterations=    10 aa    -0.591767        0.660100        -2.67380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74114983     iterations=    15 aa     0.611232        0.875430        -3.01779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.49412315     iterations=    11 aa    -0.157683       -0.459811        -2.41022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82222212     iterations=     9 aa    -0.812246E-01     2.27761        0.813753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65579987     iterations=    10 aa     0.240389E-01    -1.44180        0.269631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.50018548     iterations=    15 aa     0.878891E-01   -0.168417        -1.35963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58901783     iterations=    10 aa     0.364087        -1.69869        -1.63070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74114983     iterations=    16 aa    -0.711195       -0.474517         2.22265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.57761619     iterations=     9 aa      1.59711        0.597240       -0.747790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65579987     iterations=    10 aa      1.03763         1.41931       -0.714732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74297163     iterations=    10 aa     0.780362        -1.23113         1.42108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28777853     iterations=     6 aa     -2.19708        -1.51302         1.54410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65579987     iterations=    16 aa    -0.844969E-02    -1.44057        0.232653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70325659     iterations=    11 aa     0.816374         1.71704        0.128697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73229895     iterations=    15 aa     0.533021         1.51579         2.18464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85509467     iterations=    29 aa      2.59327        -1.74027        0.836304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51442754     iterations=     7 aa      1.90253       -0.742637         1.30272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85509467     iterations=    12 aa     0.344779        0.404320        0.117505    
guidesymopt> BEST orientation guidesym value     -20.40978848     for aa     -2.423964202        0.7456840373        -1.156984587     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7371983     RMS=    0.7320611742E-02
guidesymcheck> mean and sd:         0.4470934417        0.3848080129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0839067211        2.0839067211       -3.7151336710
guidesymcheck> mean and sd:         0.4355979723        0.3375376982 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6312 E=    -120.054390753335     steps=  162 RMS= 0.78579E-02 Markov E=    -120.737198251412     t=      387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6313 E=    -120.163756234552     steps=   73 RMS= 0.47584E-02 Markov E=    -120.737198251412     t=      387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6314 E=    -119.944523122322     steps=  132 RMS= 0.58478E-02 Markov E=    -120.737198251412     t=      387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6315 E=    -121.035540246630     steps=   76 RMS= 0.77387E-02 Markov E=    -120.737198251412     t=      387.8
guidesymopt> initial guidesym value for identity orientation=    -19.64605228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99259327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17858172     iterations=    14 aa     -1.02052       -0.160850        -1.09649    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56371955     iterations=    11 aa     0.150703         1.00094         1.02968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51548735     iterations=     5 aa     0.577987        0.525863        -2.39361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57855965     iterations=    17 aa      1.85962       -0.194299         1.68746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03537100     iterations=    13 aa      1.38494       -0.652825        -1.84324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74342685     iterations=    10 aa     0.108658       -0.825251E-02    0.293328E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64339091     iterations=    13 aa    -0.342444        0.167692        0.155029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80658977     iterations=    21 aa    -0.768396       -0.323283         1.88732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94596617     iterations=     8 aa     -1.20606        -2.06872        -1.28056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93284164     iterations=    18 aa    -0.715576       -0.850838         1.09058    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56371955     iterations=    13 aa      1.13170       -0.776789        -2.61028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95740097     iterations=    15 aa    -0.598465         2.23110        -1.97111    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56371955     iterations=    12 aa     0.167747        0.995078        0.997639    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56371955     iterations=    11 aa     -2.36118        0.965138        -1.26489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94637627     iterations=     8 aa      1.02824        0.969049         1.04402    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56371955     iterations=    18 aa     0.937718        0.353193       -0.919705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.53797390     iterations=    24 aa      2.22555         1.87866       -0.370086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76564042     iterations=     8 aa    -0.359222E-01    0.146906        0.444735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07963870     iterations=    10 aa     0.881346       -0.420235        0.372474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95740097     iterations=    11 aa    -0.297695        -2.09554         1.71861    
guidesymopt> BEST orientation guidesym value     -20.56371955     for aa      1.131702468       -0.7767885943        -2.610276357     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0355402     RMS=    0.7738666108E-02
guidesymcheck> mean and sd:         0.4355267482        0.3424363398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.9899699251        1.9899699251       -3.8076759445
guidesymcheck> mean and sd:         0.4203980980        0.3127553776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6888031606        3.6787730857       -3.8076759445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6316 E=    -120.394490064398     steps=  102 RMS= 0.66284E-02 Markov E=    -121.035540246630     t=      387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6317 E=    -120.539018477049     steps=   85 RMS= 0.45217E-02 Markov E=    -121.035540246630     t=      387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6318 E=    -120.119751899183     steps=   84 RMS= 0.66087E-02 Markov E=    -121.035540246630     t=      388.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6319 E=    -120.176880280454     steps=  130 RMS= 0.63626E-02 Markov E=    -121.035540246630     t=      388.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6320 E=    -119.510869823960     steps=  190 RMS= 0.59905E-02 Markov E=    -121.035540246630     t=      388.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6321 E=    -120.585353502463     steps=  114 RMS= 0.73540E-02 Markov E=    -121.035540246630     t=      388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6322 E=    -121.036955387585     steps=   98 RMS= 0.56448E-02 Markov E=    -121.035540246630     t=      388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6323 E=    -120.396313825510     steps=  107 RMS= 0.73114E-02 Markov E=    -121.036955387585     t=      388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6324 E=    -121.036565469116     steps=   66 RMS= 0.55958E-02 Markov E=    -121.036955387585     t=      388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6325 E=    -119.397489749133     steps=  109 RMS= 0.76550E-02 Markov E=    -121.036565469116     t=      388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6326 E=    -120.429398139995     steps=   62 RMS= 0.78812E-02 Markov E=    -121.036565469116     t=      388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6327 E=    -121.103675420293     steps=   71 RMS= 0.69963E-02 Markov E=    -121.036565469116     t=      388.5
guidesymopt> initial guidesym value for identity orientation=    -19.71128945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23952184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74875105     iterations=     7 aa     0.406048        -1.56291       -0.976099    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41171212     iterations=    14 aa     -1.23509       -0.958589        -2.65678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87551629     iterations=    10 aa      1.89750         2.54521        0.686080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14060891     iterations=    12 aa    -0.567497        -1.31439       -0.357590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14060891     iterations=     8 aa     -1.67535       -0.398675        -1.82199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74402100     iterations=     7 aa    -0.943994       -0.694961        -1.34967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37750067     iterations=    10 aa     0.981484       -0.152514        0.909471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32865412     iterations=    12 aa     0.683790         2.11242        0.582759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09426864     iterations=     8 aa     0.768713         1.17215        -1.92090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05579501     iterations=    15 aa    -0.459143        -2.78567       -0.161900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36316125     iterations=    13 aa     0.821385        0.329202E-01     1.21024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05579501     iterations=    11 aa     -1.79681        -2.27532       -0.367724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01296348     iterations=    29 aa     0.330044        -1.25943         1.27021    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41171212     iterations=    14 aa     0.335294        -1.02571       -0.559543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32865412     iterations=     8 aa    -0.977730       -0.275915       -0.859757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21332395     iterations=     7 aa     -1.07414       -0.167045        0.136095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78462542     iterations=    12 aa      1.85082         1.63914        0.714508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31498170     iterations=    13 aa    -0.684975       -0.702074       -0.215337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36316125     iterations=     9 aa     0.185472       -0.822659        -1.42015    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75030180     iterations=    12 aa     -2.19407         1.56692        -1.43642    
guidesymopt> BEST orientation guidesym value     -20.75030180     for aa     -2.194070699         1.566924201        -1.436418800     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1036754     RMS=    0.6996325240E-02
guidesymcheck> mean and sd:         0.4026901585        0.3065329143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4540462009        1.4540462009       -3.5376019051
guidesymcheck> mean and sd:         0.4040337337        0.3181078745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6551377913        2.9442640113       -3.8157309114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6328 E=    -121.130927213002     steps=  109 RMS= 0.77368E-02 Markov E=    -121.103675420293     t=      388.6
guidesymopt> initial guidesym value for identity orientation=    -19.69868355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40698276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06579386     iterations=     8 aa     0.697485E-01    -1.90895        -2.11380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35218240     iterations=    30 aa    -0.847446       -0.942072        -2.73145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38033016     iterations=     8 aa     -2.80960         1.11615         1.56262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18348374     iterations=     9 aa     0.768606         2.27242         1.33952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18348374     iterations=    15 aa    -0.959819       -0.589505        0.875785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06579386     iterations=     9 aa     -1.58912        0.605043       -0.305787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08272484     iterations=    10 aa      1.67192       -0.792467         2.15650    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67662154     iterations=     8 aa     -1.56225        -1.37075        0.467114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21424197     iterations=    11 aa     0.138045        -1.14976         2.15433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89421487     iterations=    11 aa    -0.707837       -0.358383         1.64780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02026496     iterations=    13 aa     0.354600E-01    0.582663         1.45120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06579386     iterations=     8 aa      1.34492        0.768029         1.09645    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75370917     iterations=    15 aa     0.885651        0.477799       -0.663062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40698276     iterations=    11 aa     -1.87325         1.46650       -0.808005E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43474628     iterations=    10 aa    -0.293165         2.31831       -0.865877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84017743     iterations=    11 aa    -0.405340        0.370176        -2.31771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87557958     iterations=    22 aa      1.10862         1.04241        0.526848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22380573     iterations=    14 aa      1.90085       -0.547285        0.267154    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75370917     iterations=    17 aa     0.311769        0.961734        0.734144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18348374     iterations=     7 aa    -0.785446       -0.903500         1.41320    
guidesymopt> BEST orientation guidesym value     -20.75370917     for aa     0.3117690234        0.9617343901        0.7341435009     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1309272     RMS=    0.7736832919E-02
guidesymcheck> mean and sd:         0.4074580031        0.3049995003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6105582727        1.6105582727       -3.8119290396
guidesymcheck> mean and sd:         0.4146155609        0.3076631202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3387288447        1.8606860526       -3.5250963604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6329 E=    -120.466571148024     steps=  154 RMS= 0.68944E-02 Markov E=    -121.130927213002     t=      388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6330 E=    -121.131818931783     steps=  104 RMS= 0.72027E-02 Markov E=    -121.130927213002     t=      388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6331 E=    -119.805369209858     steps=   98 RMS= 0.66486E-02 Markov E=    -121.131818931783     t=      388.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6332 E=    -120.148423999486     steps=   86 RMS= 0.67636E-02 Markov E=    -121.131818931783     t=      388.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6333 E=    -120.303730711920     steps=   88 RMS= 0.72447E-02 Markov E=    -121.131818931783     t=      389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6334 E=    -121.132606351914     steps=   63 RMS= 0.57145E-02 Markov E=    -121.131818931783     t=      389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6335 E=    -120.434821071374     steps=   85 RMS= 0.76467E-02 Markov E=    -121.132606351914     t=      389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6336 E=    -119.575113849830     steps=  162 RMS= 0.68671E-02 Markov E=    -121.132606351914     t=      389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6337 E=    -120.169668359296     steps=  139 RMS= 0.73042E-02 Markov E=    -121.132606351914     t=      389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6338 E=    -120.375481084561     steps=  102 RMS= 0.76634E-02 Markov E=    -121.132606351914     t=      389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6339 E=    -120.187442463961     steps=   67 RMS= 0.51098E-02 Markov E=    -121.132606351914     t=      389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6340 E=    -121.134078759286     steps=   69 RMS= 0.59402E-02 Markov E=    -121.132606351914     t=      389.4
guidesymopt> initial guidesym value for identity orientation=    -19.69258879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17684937    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36890693     iterations=     6 aa     0.800537        0.525327E-01     1.18792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65111118     iterations=    11 aa     -1.55123        -1.50169       -0.112385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92713156     iterations=    10 aa     -1.30410        -1.01408        -1.43237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72416008     iterations=    13 aa     -1.61283        0.463427        0.591913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12838998     iterations=     9 aa      1.89122       -0.970181       -0.652480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12838998     iterations=    15 aa     0.366617        -1.72480         2.90051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97125898     iterations=     8 aa    -0.762149E-01    0.545817        -1.67235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18373536     iterations=    10 aa     -1.15864       -0.323897         1.72255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39399167     iterations=    14 aa     -2.05421        0.841090        0.578285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97209930     iterations=    10 aa     -1.05216        -1.59867        -1.50432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03370539     iterations=     8 aa     -1.68383       -0.171128        -1.91570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07049851     iterations=    12 aa     0.518196        0.173542         1.08452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22537007     iterations=     9 aa     -1.91565        -1.29584       -0.690123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25147946     iterations=     9 aa     -1.18149        0.137065        0.635934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95006081     iterations=    11 aa      2.32445         1.16305        0.723311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95006081     iterations=     8 aa    -0.703440        0.772410E-01    0.571564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95006081     iterations=     9 aa    -0.671636       -0.500941         1.99664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49769008     iterations=    10 aa      1.01836       -0.275930E-02     1.15740    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65111118     iterations=     9 aa    -0.564602         1.09611         2.12533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45826985     iterations=    19 aa    -0.874576       -0.506773       -0.713094    
guidesymopt> BEST orientation guidesym value     -20.65111118     for aa     -1.551227494        -1.501686527       -0.1123847554     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1340788     RMS=    0.5940243839E-02
guidesymcheck> mean and sd:         0.4329890989        0.3069522334 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4678490880        0.3984330008 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.1488091667        2.8428462841       -3.0052806627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6341 E=    -121.062955866434     steps=  135 RMS= 0.72005E-02 Markov E=    -121.134078759286     t=      389.5
guidesymopt> initial guidesym value for identity orientation=    -20.01389183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61602490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28678562     iterations=     7 aa      1.10670         1.54042        0.980930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29716004     iterations=     5 aa     0.394524        0.940089        -1.12220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18560258     iterations=     8 aa     -1.09272       -0.620154         1.15591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31025504     iterations=     8 aa    -0.954245         3.08650        0.772030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24278106     iterations=    12 aa    -0.745938E-01    0.188592        -1.55300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18264789     iterations=    11 aa    -0.521352         1.43436       -0.196444    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89701762     iterations=    18 aa      1.72820         1.35913       -0.198920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29231847     iterations=    10 aa     0.111114       -0.750218        -2.57543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24278106     iterations=     6 aa     0.113847        -3.04918       -0.251733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70963534     iterations=    13 aa     0.363385        -2.26337       -0.846413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23275610     iterations=     9 aa    -0.544708        -2.10957         1.92402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96580848     iterations=     6 aa      2.48034        -1.00158        0.848303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39295848     iterations=     8 aa     -2.03292       -0.664570        -1.09912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72628151     iterations=    13 aa     -2.17892       -0.215243        0.823060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25240193     iterations=    14 aa     0.274721        0.271865        -2.17042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28678562     iterations=     9 aa      1.44932         1.10019        0.567876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31025504     iterations=    10 aa      2.64063        0.409676E-01    0.581890E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47165144     iterations=    10 aa    -0.253305        0.667684         2.20836    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89701762     iterations=    11 aa    -0.362877       -0.897099        0.633103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74512070     iterations=    18 aa      2.39240         1.92406        -1.47462    
guidesymopt> BEST orientation guidesym value     -20.89701762     for aa    -0.3628765215       -0.8970987405        0.6331033071     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0629559     RMS=    0.7200501414E-02
guidesymcheck> mean and sd:         0.4130087275        0.2932677491 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.3360483884        1.3360483884       -3.2027940011
      57        1.5471273887        1.5471273887       -3.7721286115
guidesymcheck> suggest replacing atom       57 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6342 E=     -119.8974928505 steps=   60 RMS= 0.75210E-02                               t=      389.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6343 E=     -119.9423815963 steps=   61 RMS= 0.79543E-02                               t=      389.6
guidesymcheck> mean and sd:         0.4341648912        0.3290755784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6763602874        2.4448975985       -2.8487270137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6344 E=    -119.984070469691     steps=   86 RMS= 0.69146E-02 Markov E=    -121.062955866434     t=      389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6345 E=    -120.334262845719     steps=  110 RMS= 0.50396E-02 Markov E=    -121.062955866434     t=      389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6346 E=    -120.439829307262     steps=  122 RMS= 0.70185E-02 Markov E=    -121.062955866434     t=      389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6347 E=    -120.274986949707     steps=  103 RMS= 0.73178E-02 Markov E=    -121.062955866434     t=      389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6348 E=    -119.484557538736     steps=   79 RMS= 0.75724E-02 Markov E=    -121.062955866434     t=      389.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6349 E=    -119.494318803731     steps=   80 RMS= 0.76799E-02 Markov E=    -121.062955866434     t=      389.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6350 E=    -120.535617682663     steps=   96 RMS= 0.78309E-02 Markov E=    -121.062955866434     t=      390.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6351 E=    -119.638683564047     steps=  117 RMS= 0.75639E-02 Markov E=    -121.062955866434     t=      390.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6352 E=    -119.450544230494     steps=   84 RMS= 0.79747E-02 Markov E=    -121.062955866434     t=      390.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6353 E=    -119.744686135576     steps=  133 RMS= 0.74412E-02 Markov E=    -121.062955866434     t=      390.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6354 E=    -120.479023761755     steps=   89 RMS= 0.73410E-02 Markov E=    -121.062955866434     t=      390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6355 E=    -119.513105226767     steps=  146 RMS= 0.67943E-02 Markov E=    -121.062955866434     t=      390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6356 E=    -120.607826672769     steps=   65 RMS= 0.79846E-02 Markov E=    -121.062955866434     t=      390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6357 E=    -119.385150382589     steps=  154 RMS= 0.78404E-02 Markov E=    -121.062955866434     t=      390.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6358 E=    -120.920246546112     steps=  120 RMS= 0.68692E-02 Markov E=    -121.062955866434     t=      390.6
guidesymopt> initial guidesym value for identity orientation=    -20.19447291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75094795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68237235     iterations=    14 aa     -1.29742        -1.72136        0.593568E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33272345     iterations=    19 aa      2.42960         2.29552        0.383659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39043458     iterations=     8 aa    -0.113036        -1.55260       -0.524896E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68237235     iterations=     8 aa    -0.738702         1.06961         2.33057    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85851562     iterations=    19 aa     -1.50326       -0.745994        -2.96049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29156439     iterations=    10 aa     -1.68132       -0.592312        0.817867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34277411     iterations=     9 aa      2.01951        0.543904         2.02185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58612477     iterations=    11 aa     0.885961       -0.434874        -2.44921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29156439     iterations=    13 aa     0.285789E-01    -1.85750        -2.08194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77991066     iterations=     7 aa    -0.350624         2.36796       -0.835337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75094795     iterations=    11 aa      2.16984       -0.378352        0.539469    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06084129     iterations=    15 aa      1.56106         1.52429       -0.812756E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29524423     iterations=    11 aa     -1.10362        -1.69203         1.33302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39043458     iterations=     8 aa      1.46348        -1.02689         1.52451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77991066     iterations=    12 aa      2.94109         1.45173        -1.38501    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06084129     iterations=    13 aa      2.35145       -0.979780        -1.25563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20670739     iterations=     8 aa     0.670580        -1.34071       -0.699021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20670739     iterations=    12 aa      1.22499         1.80027         2.42500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77991066     iterations=    17 aa      1.67682         2.29836        -1.36868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65091198     iterations=    11 aa     0.660683       -0.482141E-01    -1.79994    
guidesymopt> BEST orientation guidesym value     -21.06084129     for aa      1.561063805         1.524285545       -0.8127559165E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9202465     RMS=    0.6869216124E-02
guidesymcheck> mean and sd:         0.4239584882        0.3084259068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5787225246        1.5787225246       -3.1404174741
guidesymcheck> mean and sd:         0.4156701701        0.2975731240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3258725993        1.5130860499       -3.7076541509
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6359 E=    -121.063124043704     steps=   73 RMS= 0.59626E-02 Markov E=    -120.920246546112     t=      390.6
guidesymopt> initial guidesym value for identity orientation=    -20.08566372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74466322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74466322     iterations=    16 aa      2.08449         1.41795         1.27853    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81876905     iterations=    18 aa     -2.13189        0.609749        0.770738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90665189     iterations=     6 aa     0.756940       -0.642724        -1.46356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68202735     iterations=    14 aa     -1.50587         1.46119       -0.201679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44601277     iterations=    13 aa     -2.47550       -0.223755        -1.12713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74466322     iterations=    12 aa      2.27304        0.386526        0.892707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72895090     iterations=     9 aa     0.522025       -0.765804       -0.667517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12586897     iterations=     7 aa     -1.37848         1.81354         2.09069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56841035     iterations=     9 aa     -2.00260        -1.64224       -0.113034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28031244     iterations=    10 aa     -1.35663        0.120609       -0.575257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12586897     iterations=     5 aa    -0.409356        -1.51414        0.992472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40168258     iterations=    11 aa      1.47339        0.998661        -1.39341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28031244     iterations=    13 aa     0.330017        -1.85024         2.36764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35532622     iterations=    12 aa      2.56476       -0.701918       -0.175252    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95247811     iterations=    17 aa    -0.749505       -0.601793       -0.311487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55299229     iterations=    20 aa     -1.38568        -1.87823        0.638599E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74466322     iterations=    10 aa     -1.42708        -2.29530        -1.44806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81876905     iterations=    11 aa    -0.465707        -1.11903        -1.83441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81876905     iterations=    11 aa      2.29075         1.54924        -1.55833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59117972     iterations=     9 aa    -0.963615        -1.93595        0.235629    
guidesymopt> BEST orientation guidesym value     -20.95247811     for aa    -0.7495045533       -0.6017932317       -0.3114870742     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0631240     RMS=    0.5962572424E-02
guidesymcheck> mean and sd:         0.4105927599        0.2808533972 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.2755231121        1.2755231121       -3.7753073250
guidesymcheck> mean and sd:         0.4204025148        0.2880691306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3771100366        2.3729055613       -3.1807236454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6360 E=    -120.085731076715     steps=  130 RMS= 0.75982E-02 Markov E=    -121.063124043704     t=      390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6361 E=    -120.899208598088     steps=   57 RMS= 0.67225E-02 Markov E=    -121.063124043704     t=      390.8
guidesymopt> initial guidesym value for identity orientation=    -20.11006187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67273183    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32465580     iterations=    13 aa     0.182684       -0.660296        -2.28685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40222052     iterations=     6 aa     -2.46805        0.585080        -1.64607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61799677     iterations=    14 aa    -0.177769        0.880279         1.24961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43686019     iterations=    17 aa    -0.314840       -0.433295         1.33371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45866591     iterations=     8 aa      2.18441       -0.405062E-01    -2.19623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71764524     iterations=    10 aa     0.716206E-01     1.15272        -1.83129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67273183     iterations=     8 aa     -2.15501       -0.577245       -0.684228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40222052     iterations=    14 aa     -1.09282        0.948078         2.06322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26832415     iterations=    20 aa    -0.573320       -0.481206       -0.922589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45866591     iterations=    10 aa     0.851967        -1.41730        0.915657    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76710596     iterations=    13 aa      1.24829        0.241958         2.04371    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76710596     iterations=    12 aa     -2.38526       -0.671129         1.32256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37387036     iterations=    13 aa      1.88420        0.676663        0.635837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42894255     iterations=    12 aa      1.64027         1.73343         1.61108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28839920     iterations=     8 aa     0.182426       -0.373273E-01     1.92651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63221955     iterations=     9 aa     0.396020        0.706192        0.349322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71764524     iterations=    16 aa     -1.05706       -0.841996E-01     1.28251    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76710596     iterations=    12 aa      1.27631        0.495826         2.34320    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66169470     iterations=    12 aa     0.803129         1.14063         2.85513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30478509     iterations=     9 aa     -1.72661       -0.317410       -0.320268E-01
guidesymopt> BEST orientation guidesym value     -20.76710596     for aa     -2.385257152       -0.6711290550         1.322562127     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8992086     RMS=    0.6722476266E-02
guidesymcheck> mean and sd:         0.4804256856        0.4100966235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.5498755813        2.5498755813       -3.4887407430
guidesymcheck> mean and sd:         0.4680819793        0.3420341869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6860452161        2.3941528571       -3.7393573593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6362 E=    -120.571872199131     steps=   73 RMS= 0.76943E-02 Markov E=    -120.899208598088     t=      390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6363 E=    -121.036204984031     steps=   73 RMS= 0.67835E-02 Markov E=    -120.899208598088     t=      390.9
guidesymopt> initial guidesym value for identity orientation=    -20.05468074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91293905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34672218     iterations=    10 aa     0.168176       -0.805093E-02     2.26933    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91293905     iterations=    11 aa      1.20029         1.08433         2.93677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35994527     iterations=    24 aa      2.32057         1.24935        0.135150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49611704     iterations=     8 aa     -1.60925        0.956197         1.61598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39059539     iterations=     7 aa     -1.56864        0.569247       -0.371835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65192395     iterations=     9 aa      1.62574        -1.40179       -0.693021E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61375760     iterations=    16 aa      1.82861        -2.12502         1.16926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30619066     iterations=    16 aa      1.61349       -0.294147       -0.562637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34672218     iterations=     4 aa     0.676570E-01   -0.116659        0.278238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65192395     iterations=    14 aa     -1.08773       -0.145119         1.42666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57559565     iterations=    15 aa     0.234551        0.781512        0.303356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49611704     iterations=    15 aa     -1.56235       -0.869011        -1.55397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61375760     iterations=    13 aa     -2.46756       -0.179122       -0.726772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59207417     iterations=    12 aa     -1.02044        -1.86376        0.305956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65192395     iterations=    13 aa    -0.459295        0.920331       -0.832914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21281164     iterations=    10 aa     -1.59153        0.109041        -1.19850    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92981721     iterations=     9 aa      1.79418        -2.32902        -1.50957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49611704     iterations=    11 aa      1.09461         1.28760        -1.00914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39059539     iterations=    11 aa     -1.24262        -1.39246         1.39002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20268123     iterations=     9 aa     0.106202E-01    0.329075        -1.13232    
guidesymopt> BEST orientation guidesym value     -20.92981721     for aa      1.794181530        -2.329016167        -1.509573071     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0362050     RMS=    0.6783529944E-02
guidesymcheck> mean and sd:         0.4352964053        0.2988363517 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4273900807        0.2753714854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6364 E=    -120.507881796737     steps=  106 RMS= 0.70379E-02 Markov E=    -121.036204984031     t=      391.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6365 E=    -120.045000016568     steps=  140 RMS= 0.77281E-02 Markov E=    -121.036204984031     t=      391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6366 E=    -120.530688752308     steps=  126 RMS= 0.58579E-02 Markov E=    -121.036204984031     t=      391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6367 E=    -120.645391645126     steps=  109 RMS= 0.73030E-02 Markov E=    -121.036204984031     t=      391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6368 E=    -120.278665169810     steps=  136 RMS= 0.75058E-02 Markov E=    -121.036204984031     t=      391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6369 E=    -120.652755191749     steps=  103 RMS= 0.68445E-02 Markov E=    -121.036204984031     t=      391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6370 E=    -120.054693243714     steps=  111 RMS= 0.68924E-02 Markov E=    -121.036204984031     t=      391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6371 E=    -121.030934001530     steps=  150 RMS= 0.79726E-02 Markov E=    -121.036204984031     t=      391.5
guidesymopt> initial guidesym value for identity orientation=    -20.07353498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86536734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27339446     iterations=     9 aa      1.54992       -0.250798         1.48605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23668445     iterations=    12 aa     -1.36539        -1.38177        -1.78672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20346422     iterations=    17 aa     0.962522        -2.10157        0.596585    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86536734     iterations=    15 aa    -0.752302        -3.43525         1.45420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27339446     iterations=    11 aa    -0.356831        -1.46284        -1.21432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16936499     iterations=     9 aa     0.660194        -1.88045         1.67356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19004569     iterations=     8 aa    -0.322375        0.903572E-01     1.59519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50711370     iterations=     9 aa     -2.14259       -0.434505E-01    -2.16754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38370330     iterations=    17 aa     -1.66476       -0.112885        0.288822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50711370     iterations=     8 aa    -0.541885         1.52353        0.602306    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86536734     iterations=     9 aa     -1.68761         1.32220        0.335603    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86536734     iterations=    12 aa     0.432779       -0.925364       -0.335290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27312184     iterations=    11 aa    -0.430120        -1.29471         1.78051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63234741     iterations=    11 aa    -0.855350        0.494876        0.275989    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86536734     iterations=    16 aa     -1.09879         1.82092       -0.926886E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13925966     iterations=    10 aa     0.766295E-01    0.964122       -0.628990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50711370     iterations=    11 aa      1.99683        0.377082        -1.95107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32856209     iterations=     8 aa     -3.08104       -0.148736        0.182502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65593147     iterations=     9 aa    -0.526166        -2.34132        0.465599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63234741     iterations=    17 aa     -1.07752       -0.109607         1.41461    
guidesymopt> BEST orientation guidesym value     -20.86536734     for aa     0.4327788165       -0.9253639680       -0.3352897660     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0309340     RMS=    0.7972561573E-02
guidesymcheck> mean and sd:         0.4405641044        0.3270246219 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4594887206        0.4108712990 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5971964412        3.1504530460       -3.5203359594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6372 E=    -121.069136887213     steps=   79 RMS= 0.73280E-02 Markov E=    -121.030934001530     t=      391.6
guidesymopt> initial guidesym value for identity orientation=    -20.11066918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64176203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86357411     iterations=    15 aa    -0.713091        -1.07653        -2.16302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64176203     iterations=    10 aa      1.01140        0.292724       -0.945239    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91647461     iterations=     9 aa     -1.05685       -0.364551E-01    -1.48650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64176203     iterations=    23 aa     -1.52340        -1.49177       -0.304455E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43779085     iterations=    11 aa     0.163413         1.56969       -0.107983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17492214     iterations=     8 aa      2.03182         1.24974        -1.95725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86357411     iterations=    10 aa     0.950478       -0.464928        0.888365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22301078     iterations=    13 aa    -0.963016        -2.78557       -0.303499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43965615     iterations=     7 aa      1.47254         2.26405        0.454673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64176203     iterations=    11 aa      1.04162        0.224987        -1.06985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43779085     iterations=    10 aa     0.729205         1.44440       -0.674185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02789312     iterations=    14 aa      2.26142        0.584900        -1.18539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43779085     iterations=    12 aa      2.18385        0.236360E-01    -2.16789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43779085     iterations=     8 aa     -1.82021       -0.611111        -1.80929    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91647461     iterations=    16 aa    -0.625030       -0.718644        0.172629E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29207703     iterations=     8 aa     -1.03266        -1.55826         1.03972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23401784     iterations=    10 aa     -1.04788        -2.00769       -0.463015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43965615     iterations=     7 aa    -0.458600        0.438710        -2.09161    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91647461     iterations=     6 aa    -0.865956       -0.444249       -0.685148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86357411     iterations=    14 aa     0.603739E-01     2.22062       -0.755982    
guidesymopt> BEST orientation guidesym value     -20.91647461     for aa    -0.6250303614       -0.7186437032        0.1726292499E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0691369     RMS=    0.7327950427E-02
guidesymcheck> mean and sd:         0.4282786048        0.2902331104 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4003565332        0.2547948944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6373 E=    -121.071548776619     steps=   47 RMS= 0.72038E-02 Markov E=    -121.069136887213     t=      391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6374 E=    -120.250076619384     steps=  135 RMS= 0.77097E-02 Markov E=    -121.071548776619     t=      391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6375 E=    -121.009332877571     steps=   61 RMS= 0.72489E-02 Markov E=    -121.071548776619     t=      391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6376 E=    -119.978379799819     steps=  142 RMS= 0.56813E-02 Markov E=    -121.071548776619     t=      391.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6377 E=    -119.746379211235     steps=  106 RMS= 0.77387E-02 Markov E=    -121.071548776619     t=      391.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6378 E=    -121.069407211122     steps=   66 RMS= 0.78242E-02 Markov E=    -121.071548776619     t=      392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6379 E=    -120.418479663929     steps=   88 RMS= 0.74550E-02 Markov E=    -121.069407211122     t=      392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6380 E=    -120.434220151829     steps=   93 RMS= 0.73449E-02 Markov E=    -121.069407211122     t=      392.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6381 E=    -121.069024018601     steps=   61 RMS= 0.75112E-02 Markov E=    -121.069407211122     t=      392.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6382 E=    -121.017495800036     steps=  104 RMS= 0.75953E-02 Markov E=    -121.069024018601     t=      392.2
guidesymopt> initial guidesym value for identity orientation=    -20.07298522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79591289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61668253     iterations=     9 aa      1.92177        -1.86140         1.40428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17229634     iterations=    13 aa    -0.314640       -0.135060E-01     1.99443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16869534     iterations=     6 aa     0.495603E-01    -1.85149        -2.48108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31920138     iterations=    10 aa     -2.33546        -2.46515       -0.386198E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89799670     iterations=     9 aa    -0.440530       -0.858324        0.439112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79591289     iterations=    10 aa     0.725981       -0.706513        0.301009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70875247     iterations=     9 aa      2.38530        -1.72647         1.23816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16869534     iterations=    12 aa    -0.592269         2.21819        -1.65453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83975660     iterations=     9 aa     -1.00662       -0.444851         1.78826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16869534     iterations=    18 aa     -1.75807       -0.701938        0.525865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83975660     iterations=    14 aa      2.28692        0.390800        0.790610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79591289     iterations=     9 aa      1.06605       -0.240840         1.29714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61668253     iterations=    13 aa     0.596380        0.769548       -0.338474E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16984524     iterations=     6 aa     0.825228         2.30679        0.430927E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10804852     iterations=     6 aa     0.538705       -0.834561         1.48473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79591289     iterations=    14 aa     -2.27544        -1.43969         1.48271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70875247     iterations=     8 aa     0.939515       -0.149793        -1.94043    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89799670     iterations=     8 aa     0.697487        -1.04963         2.34241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45686634     iterations=     9 aa     0.620905        0.535785E-01    -1.42803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45686634     iterations=     7 aa     -2.71410        0.335420       -0.648865    
guidesymopt> BEST orientation guidesym value     -20.89799670     for aa    -0.4405302897       -0.8583240205        0.4391121109     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0174958     RMS=    0.7595272060E-02
guidesymcheck> mean and sd:         0.4323551525        0.3139495505 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4187174117        0.2872977356 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6383 E=    -120.818792758342     steps=   70 RMS= 0.46388E-02 Markov E=    -121.017495800036     t=      392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6384 E=    -119.860316867565     steps=  123 RMS= 0.72296E-02 Markov E=    -121.017495800036     t=      392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6385 E=    -120.129745590603     steps=   81 RMS= 0.66796E-02 Markov E=    -121.017495800036     t=      392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6386 E=    -121.112615174246     steps=   63 RMS= 0.61978E-02 Markov E=    -121.017495800036     t=      392.4
guidesymopt> initial guidesym value for identity orientation=    -19.99088169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69653592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08873143     iterations=    11 aa    -0.605041        -2.84536       -0.307136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20458123     iterations=     7 aa    -0.927168        -1.68258       -0.258487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46523170     iterations=    14 aa     0.396009        -2.29360        0.986640    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76357208     iterations=     9 aa      1.76761        -1.30214       -0.133903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25002055     iterations=    10 aa    -0.596131E-01   -0.254432         1.24450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19498335     iterations=     9 aa    -0.331586         1.76960        -1.98562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16801244     iterations=    17 aa    -0.829218        -1.62711        -2.01674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02888915     iterations=     9 aa     0.173756         2.70558        0.773764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22601927     iterations=    14 aa      1.00101         2.86064       -0.157214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26886095     iterations=    14 aa    -0.184689E-01    -1.47024       -0.194597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22601927     iterations=     9 aa    -0.144017       -0.133605        -2.50623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46523170     iterations=     8 aa     0.618629        -2.28788         1.07612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46523170     iterations=    19 aa     -1.60764        -1.42137       -0.150504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08873143     iterations=     8 aa    -0.252489        0.179010        0.784415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26886095     iterations=    13 aa     -2.09160        0.305323         1.84557    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83278394     iterations=    25 aa    -0.910936E-01    -1.05617        -1.20803    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83278394     iterations=    22 aa      1.94121         1.78112        -1.40171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25002055     iterations=     9 aa     0.466102E-01   -0.288470         2.02000    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83278394     iterations=    17 aa     -1.27322         1.73596        0.658563E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13131817     iterations=    10 aa     -1.74431        0.173835        0.275173E-01
guidesymopt> BEST orientation guidesym value     -20.83278394     for aa     -1.273221874         1.735961308        0.6585625620E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1126152     RMS=    0.6197773478E-02
guidesymcheck> mean and sd:         0.4665363749        0.4527932554 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.7802403856        2.7802403856       -3.4795125953
guidesymcheck> mean and sd:         0.4319082476        0.3300616495 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6387 E=    -121.112589165202     steps=  100 RMS= 0.62518E-02 Markov E=    -121.112615174246     t=      392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6388 E=    -120.339794950369     steps=   70 RMS= 0.60569E-02 Markov E=    -121.112589165202     t=      392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6389 E=    -121.027820602933     steps=   63 RMS= 0.40398E-02 Markov E=    -121.112589165202     t=      392.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6390 E=    -120.571989719147     steps=   93 RMS= 0.68199E-02 Markov E=    -121.112589165202     t=      392.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6391 E=    -120.751852737181     steps=  148 RMS= 0.56910E-02 Markov E=    -121.112589165202     t=      392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6392 E=    -120.598328896326     steps=  104 RMS= 0.79200E-02 Markov E=    -121.112589165202     t=      392.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6393 E=    -121.121822832197     steps=   72 RMS= 0.64238E-02 Markov E=    -121.112589165202     t=      392.8
guidesymopt> initial guidesym value for identity orientation=    -20.00227920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82642150    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97417713     iterations=    16 aa     -1.50453         1.51492        0.279459    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32215351     iterations=    11 aa      1.43067       -0.120769E-01    0.862606E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39966523     iterations=    13 aa     0.454845        -1.42205         1.38049    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46002355     iterations=     8 aa      1.26219        -2.20345         1.29984    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97417713     iterations=     8 aa     -2.43753       -0.501563         1.30995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52465230     iterations=    22 aa      3.38234       -0.436370         1.16648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52465230     iterations=    15 aa    -0.126422        0.903864         1.68515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26239301     iterations=    11 aa      1.58308         2.44113        0.903029E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59001198     iterations=     6 aa     0.327078        -1.27088         1.91420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39966523     iterations=    14 aa    -0.930428       -0.990885       -0.390610    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97417713     iterations=    17 aa     -1.07781       -0.912560        -2.49591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47469371     iterations=    14 aa     0.490683        0.293443       -0.596146    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26239301     iterations=    11 aa      2.35194         1.70322       -0.372358E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45910871     iterations=     7 aa     -2.06137       -0.170113        -2.13012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32215351     iterations=     9 aa    -0.253561        -2.31138         2.01688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52465230     iterations=     8 aa     0.930312       -0.604462        -2.57933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52465230     iterations=    14 aa    -0.457815        0.918108         2.27736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32215351     iterations=    12 aa     -1.53953        0.843156       -0.649577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45910871     iterations=    13 aa     -1.38641        -1.01535        -1.39753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11971504     iterations=    11 aa      1.73588        0.145595       -0.385245E-01
guidesymopt> BEST orientation guidesym value     -20.97417713     for aa     -1.077811009       -0.9125597563        -2.495910967     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1218228     RMS=    0.6423782454E-02
guidesymcheck> mean and sd:         0.4223904059        0.3253298119 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4432933161        0.4427562320 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.8244071936        2.8811702264       -3.8065708861
      28        2.6715224935        3.3458415817       -3.4858456784
guidesymcheck> suggest replacing atom       28 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6394 E=     -121.1201933672 steps=   60 RMS= 0.75679E-02                               t=      392.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6395 E=     -120.5897264429 steps=   65 RMS= 0.43969E-02                               t=      392.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6396 E=    -120.582481317848     steps=   97 RMS= 0.72459E-02 Markov E=    -121.121822832197     t=      393.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6397 E=    -121.062600992549     steps=   86 RMS= 0.79574E-02 Markov E=    -121.121822832197     t=      393.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6398 E=    -121.120772476778     steps=  130 RMS= 0.69025E-02 Markov E=    -121.121822832197     t=      393.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6399 E=    -120.849656006783     steps=  126 RMS= 0.50678E-02 Markov E=    -121.120772476778     t=      393.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6400 E=    -120.172139559794     steps=  164 RMS= 0.68373E-02 Markov E=    -121.120772476778     t=      393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6401 E=    -121.121486674695     steps=   71 RMS= 0.67077E-02 Markov E=    -121.120772476778     t=      393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6402 E=    -120.697743654467     steps=   61 RMS= 0.61772E-02 Markov E=    -121.121486674695     t=      393.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6403 E=    -120.544974133053     steps=   95 RMS= 0.71213E-02 Markov E=    -121.121486674695     t=      393.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6404 E=    -121.121906491390     steps=   75 RMS= 0.53374E-02 Markov E=    -121.121486674695     t=      393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6405 E=    -121.121904812225     steps=   52 RMS= 0.57957E-02 Markov E=    -121.121906491390     t=      393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6406 E=    -119.533214754660     steps=  100 RMS= 0.65762E-02 Markov E=    -121.121904812225     t=      393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6407 E=    -121.112244022611     steps=  100 RMS= 0.70170E-02 Markov E=    -121.121904812225     t=      393.6
guidesymopt> initial guidesym value for identity orientation=    -20.01458325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39659302    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26530605     iterations=    19 aa     -1.42666       -0.614083        -1.34004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29501837     iterations=    11 aa    -0.937021         2.34358        0.610561    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08071220     iterations=    10 aa     -2.23028        0.388267        0.961168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94482799     iterations=    14 aa    -0.649275        0.736190       -0.634571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67843982     iterations=    10 aa     0.809111        0.238164        -1.05728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94482799     iterations=    12 aa      2.23243       -0.301233E-01    0.549127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94482799     iterations=    22 aa    -0.922176        0.297622        0.351978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16699378     iterations=    21 aa     -1.15292        -1.12498        0.678623E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29605399     iterations=     8 aa     0.199609       -0.288216         2.94151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09855651     iterations=     8 aa     0.415257        0.941152        -1.07174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46535548     iterations=    13 aa      2.14473       -0.125751         2.23020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62132612     iterations=    11 aa    -0.421033         2.35432        0.943946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33727295     iterations=    19 aa    -0.582312         1.27969        0.816600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94482799     iterations=    16 aa      1.70079         2.00916         1.34910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11892093     iterations=    12 aa      1.39402       -0.849682        0.931047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11748077     iterations=    16 aa    -0.297978        0.761244E-01     1.42887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11612526     iterations=     8 aa     0.867721         1.09834        0.830602E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67843982     iterations=    12 aa     0.931480       -0.131219        -1.85082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71536341     iterations=    10 aa    -0.881521       -0.668414       -0.140629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46535548     iterations=     9 aa     -1.12986         1.31297         1.12212    
guidesymopt> BEST orientation guidesym value     -21.08071220     for aa     -2.230278265        0.3882670650        0.9611675610     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1122440     RMS=    0.7016954278E-02
guidesymcheck> mean and sd:         0.4372194184        0.4404551455 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.8357324218        1.8357324218       -3.8113583554
      28        2.6974834927        2.6974834927       -3.4756261338
guidesymcheck> suggest replacing atom       28 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6408 E=     -121.1130210049 steps=   65 RMS= 0.64187E-02                               t=      393.7
guidesymcheck> suggest replacing atom       29 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6409 E=     -120.7814417906 steps=   86 RMS= 0.76701E-02                               t=      393.7
guidesymcheck> mean and sd:         0.4085141327        0.3232728543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3801624797        2.0229416402       -3.5924610508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6410 E=    -119.839926873688     steps=   78 RMS= 0.78935E-02 Markov E=    -121.112244022611     t=      393.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6411 E=    -120.187368049789     steps=  117 RMS= 0.75689E-02 Markov E=    -121.112244022611     t=      393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6412 E=    -121.112549806952     steps=   57 RMS= 0.61826E-02 Markov E=    -121.112244022611     t=      393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6413 E=    -120.922115479039     steps=   81 RMS= 0.73933E-02 Markov E=    -121.112549806952     t=      393.9
guidesymopt> initial guidesym value for identity orientation=    -19.95308084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01383529    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01383529     iterations=     9 aa      1.38112         2.38670         1.46942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88334963     iterations=    11 aa     -1.72476       -0.760284         1.76519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01468806     iterations=     8 aa    -0.557556        0.360357        -1.92518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04835102     iterations=    13 aa    -0.341596       -0.414618        -3.11117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86487294     iterations=     9 aa    -0.979218        -1.78768        -1.54427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29256195     iterations=    10 aa     0.984653         1.43296       -0.400686    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01383529     iterations=     9 aa     0.465236         1.27810        -2.52045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71182924     iterations=    13 aa     -1.53247        -2.53054         1.63834    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01383529     iterations=    11 aa      1.85159        -1.11724       -0.419533E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62884043     iterations=    18 aa     -1.13401       -0.406836E-01    -1.58432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62884043     iterations=    23 aa    -0.343785       -0.961482        0.578081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71182924     iterations=    11 aa     -2.10154        0.543464        0.632190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22596092     iterations=    15 aa    -0.482256E-01    -1.60178       -0.266190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62884043     iterations=    17 aa      2.34979       -0.106429        -1.05649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91130790     iterations=     9 aa      1.79690       -0.281769       -0.870964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56314866     iterations=    11 aa    -0.747937         2.09331         1.09239    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01383529     iterations=    10 aa    -0.478712        -2.49470        -1.28643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20123132     iterations=    13 aa     0.347258         1.68980         2.24112    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01383529     iterations=    22 aa    -0.442057        -1.66509         3.13429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20123132     iterations=     8 aa     0.851069        -1.21265        -1.59974    
guidesymopt> BEST orientation guidesym value     -21.01383529     for aa      1.851587843        -1.117241067       -0.4195329132E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9221155     RMS=    0.7393260386E-02
guidesymcheck> mean and sd:         0.3900367249        0.2974903086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3931307512        0.2916928834 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6414 E=    -118.699150362680     steps=   68 RMS= 0.71033E-02 Markov E=    -120.922115479039     t=      394.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6415 E=    -119.702996648581     steps=   66 RMS= 0.70730E-02 Markov E=    -120.922115479039     t=      394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6416 E=    -120.140339549033     steps=   83 RMS= 0.74624E-02 Markov E=    -120.922115479039     t=      394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6417 E=    -119.301522217375     steps=   83 RMS= 0.70272E-02 Markov E=    -120.922115479039     t=      394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6418 E=    -120.127657024050     steps=   65 RMS= 0.41526E-02 Markov E=    -120.922115479039     t=      394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6419 E=    -119.734816442998     steps=  101 RMS= 0.64832E-02 Markov E=    -120.922115479039     t=      394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6420 E=    -120.579193468237     steps=   90 RMS= 0.58363E-02 Markov E=    -120.922115479039     t=      394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6421 E=    -120.360420010629     steps=   55 RMS= 0.74406E-02 Markov E=    -120.922115479039     t=      394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6422 E=    -119.593818795250     steps=   87 RMS= 0.72300E-02 Markov E=    -120.922115479039     t=      394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6423 E=    -120.106041075563     steps=   51 RMS= 0.64310E-02 Markov E=    -120.922115479039     t=      394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6424 E=    -119.768940772987     steps=   82 RMS= 0.70971E-02 Markov E=    -120.922115479039     t=      394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6425 E=    -120.037588214216     steps=  104 RMS= 0.78793E-02 Markov E=    -120.922115479039     t=      394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6426 E=    -119.102208955063     steps=  150 RMS= 0.59742E-02 Markov E=    -120.922115479039     t=      394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6427 E=    -120.504250857532     steps=   83 RMS= 0.78868E-02 Markov E=    -120.922115479039     t=      394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6428 E=    -119.090165036318     steps=  119 RMS= 0.66135E-02 Markov E=    -120.922115479039     t=      394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6429 E=    -120.921305338401     steps=   68 RMS= 0.70268E-02 Markov E=    -120.922115479039     t=      394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6430 E=    -120.477745869689     steps=   80 RMS= 0.43850E-02 Markov E=    -120.921305338401     t=      394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6431 E=    -120.128216501212     steps=   75 RMS= 0.57717E-02 Markov E=    -120.921305338401     t=      394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6432 E=    -120.430270512464     steps=  164 RMS= 0.68200E-02 Markov E=    -120.921305338401     t=      394.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6433 E=    -120.310813306685     steps=  114 RMS= 0.72961E-02 Markov E=    -120.921305338401     t=      395.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6434 E=    -119.255356991333     steps=  160 RMS= 0.71528E-02 Markov E=    -120.921305338401     t=      395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6435 E=    -119.924525297394     steps=   67 RMS= 0.74690E-02 Markov E=    -120.921305338401     t=      395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6436 E=    -119.342057167027     steps=  101 RMS= 0.52916E-02 Markov E=    -120.921305338401     t=      395.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6437 E=    -119.417520983350     steps=   92 RMS= 0.77605E-02 Markov E=    -120.921305338401     t=      395.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6438 E=    -120.037022715739     steps=   84 RMS= 0.64151E-02 Markov E=    -120.921305338401     t=      395.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6439 E=    -120.056705185354     steps=   81 RMS= 0.79995E-02 Markov E=    -120.921305338401     t=      395.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6440 E=    -119.663095280921     steps=  128 RMS= 0.78369E-02 Markov E=    -120.921305338401     t=      395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6441 E=    -120.921498387085     steps=   50 RMS= 0.65111E-02 Markov E=    -120.921305338401     t=      395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6442 E=    -120.058882853808     steps=  108 RMS= 0.51880E-02 Markov E=    -120.921498387085     t=      395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6443 E=    -120.109671902648     steps=  147 RMS= 0.68810E-02 Markov E=    -120.921498387085     t=      395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6444 E=    -120.197080507269     steps=  123 RMS= 0.78384E-02 Markov E=    -120.921498387085     t=      395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6445 E=    -120.592247965220     steps=  135 RMS= 0.61311E-02 Markov E=    -120.921498387085     t=      395.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6446 E=    -120.848958192908     steps=   96 RMS= 0.56006E-02 Markov E=    -120.921498387085     t=      395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6447 E=    -120.174907368686     steps=  141 RMS= 0.51180E-02 Markov E=    -120.921498387085     t=      395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6448 E=    -120.176071491956     steps=   83 RMS= 0.79049E-02 Markov E=    -120.921498387085     t=      395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6449 E=    -120.921857959079     steps=   63 RMS= 0.62935E-02 Markov E=    -120.921498387085     t=      396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6450 E=    -120.416340963056     steps=  134 RMS= 0.56443E-02 Markov E=    -120.921857959079     t=      396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6451 E=    -119.968974256902     steps=   93 RMS= 0.43308E-02 Markov E=    -120.921857959079     t=      396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6452 E=    -119.183007372736     steps=  107 RMS= 0.47206E-02 Markov E=    -120.921857959079     t=      396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6453 E=    -120.669289523302     steps=   85 RMS= 0.78002E-02 Markov E=    -120.921857959079     t=      396.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6454 E=    -119.821957410930     steps=  112 RMS= 0.76855E-02 Markov E=    -120.921857959079     t=      396.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6455 E=    -120.045492508205     steps=  118 RMS= 0.61613E-02 Markov E=    -120.921857959079     t=      396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6456 E=    -120.290203182317     steps=  111 RMS= 0.57774E-02 Markov E=    -120.921857959079     t=      396.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6457 E=    -120.877800562560     steps=   53 RMS= 0.68821E-02 Markov E=    -120.921857959079     t=      396.4
guidesymopt> initial guidesym value for identity orientation=    -20.15313650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74106892    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91621781     iterations=    13 aa    -0.997571        0.656271E-01    0.787784    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91621781     iterations=    11 aa     0.467392         1.27607        -2.54813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15727989     iterations=     7 aa      1.93396         1.94874       -0.137495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60102582     iterations=     9 aa      1.85163        0.818707       -0.442731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02583479     iterations=     6 aa    -0.315693         2.10908        0.406580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69206751     iterations=    11 aa      1.06254        0.715499E-01    -1.50022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44310524     iterations=     8 aa    -0.517621         2.24590        -1.88857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80468299     iterations=    16 aa     0.921028       -0.449120        -2.34415    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91621781     iterations=    10 aa    -0.631177        0.768604       -0.713917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42940527     iterations=     9 aa      2.00491        0.423194        -1.91759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78721166     iterations=    18 aa     -2.42355        0.172747        0.943402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59872141     iterations=     8 aa     -1.33929        0.136769        -1.90726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59363311     iterations=    13 aa      2.41180       -0.444216        -1.11867    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96262851     iterations=     9 aa     -1.17732       -0.642717         2.41813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17584082     iterations=    17 aa      3.13027       -0.640016        0.991909E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91621781     iterations=    13 aa      2.21215       -0.112837        0.501903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44310524     iterations=     8 aa      1.17011       -0.954328        -1.28986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60102582     iterations=    10 aa    -0.698536       -0.912203        0.274760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26193192     iterations=    10 aa     0.197267        0.246004        -2.85372    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96262851     iterations=    10 aa    -0.134101         1.03962        -1.06932    
guidesymopt> BEST orientation guidesym value     -20.96262851     for aa    -0.1341007790         1.039624808        -1.069323478     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8778006     RMS=    0.6882136839E-02
guidesymcheck> mean and sd:         0.3914029505        0.2913350187 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4005099328        0.3339610712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8705806252        2.7358241357       -3.8509477208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6458 E=    -120.599608238912     steps=   90 RMS= 0.75801E-02 Markov E=    -120.877800562560     t=      396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6459 E=    -118.626818440026     steps=  101 RMS= 0.78351E-02 Markov E=    -120.877800562560     t=      396.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6460 E=    -120.877153330576     steps=   57 RMS= 0.74544E-02 Markov E=    -120.877800562560     t=      396.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6461 E=    -120.488020269881     steps=  143 RMS= 0.55240E-02 Markov E=    -120.877153330576     t=      396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6462 E=    -120.496189903602     steps=   56 RMS= 0.42931E-02 Markov E=    -120.877153330576     t=      396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6463 E=    -119.620760083868     steps=   73 RMS= 0.75775E-02 Markov E=    -120.877153330576     t=      396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6464 E=    -120.212204590665     steps=   89 RMS= 0.70102E-02 Markov E=    -120.877153330576     t=      396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6465 E=    -120.877810622012     steps=   70 RMS= 0.64945E-02 Markov E=    -120.877153330576     t=      396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6466 E=    -119.999309502378     steps=   76 RMS= 0.72462E-02 Markov E=    -120.877810622012     t=      396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6467 E=    -119.466840613319     steps=  114 RMS= 0.68202E-02 Markov E=    -120.877810622012     t=      397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6468 E=    -120.878196193266     steps=   69 RMS= 0.56772E-02 Markov E=    -120.877810622012     t=      397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6469 E=    -120.878050558371     steps=   48 RMS= 0.70473E-02 Markov E=    -120.878196193266     t=      397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6470 E=    -118.974133278757     steps=   70 RMS= 0.77824E-02 Markov E=    -120.878050558371     t=      397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6471 E=    -119.005842579346     steps=  107 RMS= 0.78663E-02 Markov E=    -120.878050558371     t=      397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6472 E=    -120.545416011016     steps=  118 RMS= 0.73085E-02 Markov E=    -120.878050558371     t=      397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6473 E=    -119.804727966686     steps=  108 RMS= 0.77796E-02 Markov E=    -120.878050558371     t=      397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6474 E=    -119.610896502193     steps=   72 RMS= 0.69587E-02 Markov E=    -120.878050558371     t=      397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6475 E=    -120.294927280402     steps=   74 RMS= 0.76110E-02 Markov E=    -120.878050558371     t=      397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6476 E=    -120.877316396278     steps=   67 RMS= 0.73093E-02 Markov E=    -120.878050558371     t=      397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6477 E=    -120.185351677558     steps=  108 RMS= 0.75644E-02 Markov E=    -120.877316396278     t=      397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6478 E=    -120.481194335022     steps=   96 RMS= 0.49279E-02 Markov E=    -120.877316396278     t=      397.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6479 E=    -119.919689324479     steps=  142 RMS= 0.68685E-02 Markov E=    -120.877316396278     t=      397.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6480 E=    -119.564490213250     steps=   78 RMS= 0.56377E-02 Markov E=    -120.877316396278     t=      397.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6481 E=    -119.915260825645     steps=  104 RMS= 0.57691E-02 Markov E=    -120.877316396278     t=      397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6482 E=    -120.691570319707     steps=  125 RMS= 0.79912E-02 Markov E=    -120.877316396278     t=      397.7
guidesymopt> initial guidesym value for identity orientation=    -20.06068686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21358034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83080360     iterations=     9 aa      1.50457        -1.37436        -1.54748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19543136     iterations=    18 aa    -0.970015         1.40821        0.989681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88882712     iterations=     9 aa     -1.24172        -2.07507       -0.430656    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01634564     iterations=     7 aa     0.405618         1.14525        -1.99235    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43680360     iterations=    24 aa      2.17489        -1.95052         1.21027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47204133     iterations=    13 aa      2.38518        0.110974       -0.782953    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01634564     iterations=    20 aa      2.28309         1.04451         1.29195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76432346     iterations=    13 aa    -0.712641        -1.70773        -1.72372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83692046     iterations=    14 aa    -0.368933        -1.65028        -1.96113    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01634564     iterations=    15 aa      2.33136        0.627735         1.15334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40870121     iterations=    16 aa     0.156904         2.12339        0.921175    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01634564     iterations=     7 aa      2.04161       -0.784162        0.505691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52356950     iterations=    11 aa     -2.39458        0.920576        -1.25435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23261965     iterations=    10 aa     0.285467       -0.157027         1.23181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42318698     iterations=    21 aa      1.31978        0.926484         1.30284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42318698     iterations=     8 aa      1.25720         1.06853         1.44317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21358034     iterations=    21 aa      2.75090         1.19219        0.268861    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01634564     iterations=     7 aa    -0.918460        0.440190        0.653994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23261965     iterations=     9 aa    -0.424835       -0.210317        -3.08005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42318698     iterations=    14 aa     -1.37894        -1.29603         1.39496    
guidesymopt> BEST orientation guidesym value     -21.01634564     for aa    -0.9184598572        0.4401896797        0.6539942627     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6915703     RMS=    0.7991235591E-02
guidesymcheck> mean and sd:         0.3854587555        0.3139722108 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.3407527255        1.3407527255       -3.9523656843
      64        1.3765328456        1.3765328456       -3.4131055624
guidesymcheck> suggest replacing atom       64 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6483 E=     -119.3956016871 steps=   49 RMS= 0.77220E-02                               t=      397.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6484 E=     -119.2451219180 steps=   53 RMS= 0.51917E-02                               t=      397.8
guidesymcheck> mean and sd:         0.4244441947        0.4149592076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.5046367663        3.6487594776       -3.7638023051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6485 E=    -119.660399253899     steps=  133 RMS= 0.42693E-02 Markov E=    -120.691570319707     t=      397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6486 E=    -119.840435531938     steps=  107 RMS= 0.78723E-02 Markov E=    -120.691570319707     t=      398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6487 E=    -119.822445542658     steps=   99 RMS= 0.67161E-02 Markov E=    -120.691570319707     t=      398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6488 E=    -119.613042265647     steps=  129 RMS= 0.77056E-02 Markov E=    -120.691570319707     t=      398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6489 E=    -119.410474481016     steps=  167 RMS= 0.74122E-02 Markov E=    -120.691570319707     t=      398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6490 E=    -120.859925674742     steps=  132 RMS= 0.72048E-02 Markov E=    -120.691570319707     t=      398.3
guidesymopt> initial guidesym value for identity orientation=    -20.06633478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11003641    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80963362     iterations=    10 aa      2.32139        0.166041        0.982852    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80963362     iterations=    19 aa     0.844405         1.09678        -2.50684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17311253     iterations=    15 aa     -3.00472        -1.29169       -0.459233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23542757     iterations=    17 aa     0.383799E-01    -2.08609        -2.36452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43935351     iterations=    14 aa    -0.314222        -1.21266        -2.19987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39253100     iterations=    12 aa    -0.520172E-01     2.41348       -0.677624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40587027     iterations=    14 aa      1.51504       -0.134959        0.233854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39527892     iterations=     8 aa    -0.749325        -2.08292        0.392327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75846090     iterations=    18 aa     -2.22906        0.483863       -0.176783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39253100     iterations=     9 aa     0.385367       -0.745137       -0.438873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19488993     iterations=    11 aa     0.305867        0.297463E-01     2.74202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23821465     iterations=     6 aa    -0.911313       -0.684316       -0.239728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45113750     iterations=    10 aa     0.293209         2.36476        0.668519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75846090     iterations=    17 aa     0.797752        0.435521         1.01854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32734103     iterations=     8 aa    -0.401253       -0.641587       -0.390236    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80963362     iterations=    19 aa    -0.575095        -2.30943        -1.09213    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80963362     iterations=    21 aa      1.77806        -1.21533        0.250537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19488993     iterations=     8 aa      2.36205         1.91727       -0.309216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43935351     iterations=    16 aa     -1.78433         1.21458        0.404438E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17311253     iterations=     8 aa    -0.133117        0.309739        -1.04267    
guidesymopt> BEST orientation guidesym value     -20.80963362     for aa      1.778059775        -1.215334464        0.2505368372     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8599257     RMS=    0.7204816071E-02
guidesymcheck> mean and sd:         0.4671153523        0.4546679100 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.7813086936        2.7813086936       -3.4667637882
guidesymcheck> mean and sd:         0.4244003220        0.3412744737 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6491 E=    -120.915833104752     steps=  109 RMS= 0.78376E-02 Markov E=    -120.859925674742     t=      398.4
guidesymopt> initial guidesym value for identity orientation=    -20.03542297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49694850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89517513     iterations=     7 aa     0.742981        0.233102        0.726691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16603076     iterations=     9 aa    -0.845770       -0.897571        0.398572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18382640     iterations=     9 aa     -1.31330         2.59458       -0.210516E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57222404     iterations=    12 aa     0.717667       -0.727408        0.815011E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15623121     iterations=     9 aa      2.45513        -1.66925       -0.831625    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60658899     iterations=     8 aa     -1.96882        0.893272        0.209591    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60658899     iterations=    12 aa     -1.87620         1.06308        0.106150    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07659202     iterations=     8 aa      1.66598        -1.36593        0.131568    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16593498     iterations=     8 aa    -0.722562        -1.24559       -0.407104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51320736     iterations=    13 aa     0.521414        0.584883        0.551306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54906519     iterations=    17 aa     -2.48251        -1.24349         1.30904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54906519     iterations=     9 aa    -0.359034       -0.944903        -1.68890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29728561     iterations=    10 aa     -2.09699       -0.226209         2.36016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14392663     iterations=    12 aa      2.20233        0.637973        -1.86951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26238731     iterations=    12 aa      2.10500        -1.07036        -1.40201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19242844     iterations=     6 aa    -0.226885        -2.93084       -0.437104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42488390     iterations=     7 aa      1.06654       -0.277150        -1.66557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29728561     iterations=     7 aa    -0.618016         1.34730        0.550845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18382640     iterations=    17 aa     0.305495        0.852119E-01     2.60960    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07659202     iterations=    11 aa     -1.17479        -2.24128        -1.29806    
guidesymopt> BEST orientation guidesym value     -21.07659202     for aa      1.665978506        -1.365933463        0.1315678326     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9158331     RMS=    0.7837608749E-02
guidesymcheck> mean and sd:         0.4401662789        0.3626761848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4145324913        0.3363483371 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6492 E=    -119.326703981508     steps=   75 RMS= 0.66406E-02 Markov E=    -120.915833104752     t=      398.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6493 E=    -119.752148059965     steps=  144 RMS= 0.55163E-02 Markov E=    -120.915833104752     t=      398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6494 E=    -120.756016779728     steps=   79 RMS= 0.77859E-02 Markov E=    -120.915833104752     t=      398.6
guidesymopt> initial guidesym value for identity orientation=    -19.89411821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39526702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77211539     iterations=    11 aa     0.476935         3.39158         1.41000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46982665     iterations=    10 aa     0.342193E-01   -0.937706        -1.07446    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29496842     iterations=    11 aa     -1.47334        -1.61641       -0.111851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12165491     iterations=    15 aa     -1.22569        0.222015        -1.47760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40148895     iterations=     8 aa      1.28746         1.16620         1.47418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12867272     iterations=    16 aa    -0.883659         2.11029         1.31055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91641659     iterations=     8 aa     0.959972         1.31814         2.07245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34456106     iterations=    16 aa     -2.09568       -0.734455       -0.409726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01319308     iterations=     8 aa     0.193970         1.91900        0.936877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46982665     iterations=    21 aa     -2.47753       -0.105784        0.994574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00248109     iterations=     9 aa    -0.208930         1.72164        0.376128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12637818     iterations=    10 aa     -1.72299       -0.976668        -1.61721    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21561097     iterations=    14 aa    -0.389967       -0.703285         1.05120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12637818     iterations=     9 aa    -0.201360         1.45739        0.106863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90800682     iterations=    14 aa      1.59161        -1.06491        -1.98706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91641659     iterations=     8 aa     0.165593        -1.56100        -1.91866    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77211539     iterations=     9 aa    -0.871838        0.426678        0.614962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29496842     iterations=    12 aa     0.251424        -2.30030        0.817127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44602816     iterations=    17 aa     -2.03581        -1.52551         1.28830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99927210     iterations=    11 aa    -0.206481         3.31014        0.442494    
guidesymopt> BEST orientation guidesym value     -20.77211539     for aa     0.4769353243         3.391582837         1.410001164     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7560168     RMS=    0.7785929245E-02
guidesymcheck> mean and sd:         0.4484646571        0.3525919418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4586627008        0.4815323890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3815774338        4.7855828616       -3.0317468647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6495 E=    -119.917096860880     steps=  109 RMS= 0.72647E-02 Markov E=    -120.756016779728     t=      398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6496 E=    -119.114867634466     steps=  118 RMS= 0.44337E-02 Markov E=    -120.756016779728     t=      398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6497 E=    -119.010537846885     steps=  125 RMS= 0.63570E-02 Markov E=    -120.756016779728     t=      398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6498 E=    -120.548088026601     steps=   93 RMS= 0.49750E-02 Markov E=    -120.756016779728     t=      398.9
guidesymopt> initial guidesym value for identity orientation=    -19.88869272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95313352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12890990     iterations=    15 aa     0.171487       -0.961217         1.91878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57313381     iterations=    11 aa    -0.961574        -2.23031       -0.270156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80595479     iterations=     9 aa      1.28800       -0.807769        -1.38997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80595479     iterations=    16 aa     -1.79589        0.197843       -0.565487    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.12890990     iterations=     7 aa    -0.810351       -0.242706       -0.808871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82035901     iterations=    18 aa     0.411317        -1.90343        0.179019    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.16213459     iterations=     6 aa      2.39666        0.216723       -0.402448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74629646     iterations=    10 aa      1.19752       -0.397127       -0.737862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82717846     iterations=    10 aa     -1.24380       -0.308636       -0.344848    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.17311528     iterations=     6 aa     0.421391E-01    -2.58435        0.876797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15977210     iterations=     7 aa    -0.992540        0.927577E-01    0.492778    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.17311528     iterations=    13 aa     -1.59567        -1.77260        0.233773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72978753     iterations=    10 aa      1.37285         2.57816       -0.520809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13697625     iterations=    13 aa     0.824357        -1.73961       -0.625364    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53885146     iterations=    10 aa      1.67297        -1.41084        0.917692E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16323150     iterations=     8 aa     0.547609        -2.49004        0.927514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74629646     iterations=     8 aa      1.20667       -0.346574       -0.667897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87005180     iterations=    11 aa      1.99921         2.38095       -0.375809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09755264     iterations=    20 aa      2.16845        -1.18897        -1.40700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71874972     iterations=     9 aa     0.740584       -0.621698E-01    0.426003    
guidesymopt> BEST orientation guidesym value     -20.53885146     for aa      1.672971737        -1.410838512        0.9176915918E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5480880     RMS=    0.4975015320E-02
guidesymcheck> mean and sd:         0.4711167383        0.3652050179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6282983359        1.6282983359       -3.4857483891
guidesymcheck> mean and sd:         0.4875199639        0.4778136819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3065652524        4.9348635883       -3.4857483891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6499 E=    -120.374947647816     steps=  125 RMS= 0.67329E-02 Markov E=    -120.548088026601     t=      399.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6500 E=    -120.547707595790     steps=   56 RMS= 0.69662E-02 Markov E=    -120.548088026601     t=      399.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6501 E=    -119.177323418528     steps=  133 RMS= 0.77014E-02 Markov E=    -120.547707595790     t=      399.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6502 E=    -118.994865003451     steps=  119 RMS= 0.76971E-02 Markov E=    -120.547707595790     t=      399.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6503 E=    -119.716347175224     steps=  113 RMS= 0.79819E-02 Markov E=    -120.547707595790     t=      399.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6504 E=    -119.885753599335     steps=  139 RMS= 0.69149E-02 Markov E=    -120.547707595790     t=      399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6505 E=    -120.088872731995     steps=  108 RMS= 0.68792E-02 Markov E=    -120.547707595790     t=      399.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6506 E=    -119.581666342694     steps=   77 RMS= 0.62334E-02 Markov E=    -120.547707595790     t=      399.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6507 E=    -119.725568479840     steps=  182 RMS= 0.67398E-02 Markov E=    -120.547707595790     t=      399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6508 E=    -119.880613429668     steps=   84 RMS= 0.68993E-02 Markov E=    -120.547707595790     t=      399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6509 E=    -120.073297505701     steps=   99 RMS= 0.70621E-02 Markov E=    -120.547707595790     t=      399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6510 E=    -120.644490295929     steps=   65 RMS= 0.45330E-02 Markov E=    -120.547707595790     t=      399.7
guidesymopt> initial guidesym value for identity orientation=    -19.89661837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45915604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45347352     iterations=     9 aa     0.801814        0.527092       -0.213058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42627892     iterations=    10 aa     0.758068        0.221472       -0.511206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71068377     iterations=     8 aa     -1.88017         1.65049       -0.590721    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62757256     iterations=    11 aa     -1.10300       -0.415432         2.03096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45915604     iterations=    13 aa      2.35743       -0.685864       -0.730330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89072289     iterations=    10 aa    -0.134978        0.397191        -1.69073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43805509     iterations=    13 aa     -2.35661       -0.148711        0.951952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29013912     iterations=     9 aa     -1.16658        0.419162        -2.18036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45347352     iterations=    11 aa     -1.01614         1.09209         2.86996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87789446     iterations=     6 aa    -0.316070        0.299741         1.25216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45347352     iterations=    14 aa      1.01691       -0.824366        -2.47544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98008919     iterations=    11 aa     -2.95966       -0.724327        0.276103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42627892     iterations=     9 aa     0.392322        -2.62758         1.00434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42627892     iterations=    14 aa     0.681126        0.381835       -0.813290E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95784218     iterations=    12 aa    -0.215619        -1.39083       -0.871511E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99033968     iterations=     8 aa    -0.132975         1.45163        0.289424E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43805509     iterations=    26 aa     0.383493       -0.901815       -0.641241    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62757256     iterations=     5 aa     0.473479         1.12527        -2.18654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45915604     iterations=    10 aa    -0.656521       -0.485412        0.296921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97670712     iterations=    12 aa     0.508586E-01   -0.273114        0.508282    
guidesymopt> BEST orientation guidesym value     -20.62757256     for aa     -1.102995246       -0.4154322550         2.030964715     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6444903     RMS=    0.4532951940E-02
guidesymcheck> mean and sd:         0.4711916539        0.3885684029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.3043289396        2.3043289396       -3.4668546956
guidesymcheck> mean and sd:         0.4711378374        0.3514632699 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6511 E=    -120.511374457979     steps=  105 RMS= 0.73837E-02 Markov E=    -120.644490295929     t=      399.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6512 E=    -120.604314729254     steps=   65 RMS= 0.54971E-02 Markov E=    -120.644490295929     t=      399.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6513 E=    -120.005947731908     steps=  124 RMS= 0.67261E-02 Markov E=    -120.644490295929     t=      399.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6514 E=    -120.644131615154     steps=   51 RMS= 0.58459E-02 Markov E=    -120.644490295929     t=      399.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6515 E=    -120.604162446576     steps=   56 RMS= 0.61795E-02 Markov E=    -120.644131615154     t=      399.9
guidesymopt> initial guidesym value for identity orientation=    -19.83983541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41641140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16756003     iterations=    12 aa    -0.475644       -0.851068        0.393394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34345889     iterations=    23 aa      2.02037        -2.25200         1.24773    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24641687     iterations=     8 aa     -1.52133       -0.655724        0.889748    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41641140     iterations=     9 aa     -2.37798       -0.861066         1.20868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32332707     iterations=     7 aa     -2.25811       -0.241510       -0.638632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16756003     iterations=    16 aa      2.28099        -1.29575        -1.34978    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41641140     iterations=    12 aa     0.695777       -0.648401        0.177083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24641687     iterations=    14 aa     0.433179         2.13208         2.20213    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59651378     iterations=     7 aa    -0.472703        -2.36286        -1.07421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98314448     iterations=     8 aa    -0.329347         1.78124       -0.252650E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43383169     iterations=    18 aa      2.25258        0.647926       -0.172236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93361740     iterations=    10 aa     0.213051        0.323775       -0.184634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70961063     iterations=    12 aa     -1.38175        0.893009         1.84243    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59651378     iterations=    15 aa     0.520470         1.13248        -2.23649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71852754     iterations=    10 aa    -0.500671E-02     1.71424         1.34831    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41641140     iterations=    13 aa    -0.817266        -1.02536        -2.51247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82977458     iterations=    13 aa      2.16605         1.97334        0.631044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41641140     iterations=    21 aa    -0.858970         2.04270       -0.365590    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86179674     iterations=    13 aa    -0.138319       -0.223808       -0.862186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82977458     iterations=    10 aa    -0.394573       -0.492725         2.73057    
guidesymopt> BEST orientation guidesym value     -20.59651378     for aa     0.5204700703         1.132480166        -2.236493927     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6041624     RMS=    0.6179474329E-02
guidesymcheck> mean and sd:         0.4759913098        0.3885334061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2758673872        2.2758673872       -3.5573036857
guidesymcheck> mean and sd:         0.4699449080        0.3430931655 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6516 E=    -119.977991673712     steps=   80 RMS= 0.67698E-02 Markov E=    -120.604162446576     t=      400.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6517 E=    -119.954818843430     steps=  131 RMS= 0.67479E-02 Markov E=    -120.604162446576     t=      400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6518 E=    -119.228007632619     steps=  127 RMS= 0.70745E-02 Markov E=    -120.604162446576     t=      400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6519 E=    -120.453918453855     steps=   89 RMS= 0.77185E-02 Markov E=    -120.604162446576     t=      400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6520 E=    -119.777143975493     steps=   91 RMS= 0.74412E-02 Markov E=    -120.604162446576     t=      400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6521 E=    -120.659450118974     steps=   52 RMS= 0.71191E-02 Markov E=    -120.604162446576     t=      400.3
guidesymopt> initial guidesym value for identity orientation=    -19.86946223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31857401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85392595     iterations=     9 aa    -0.979075        -2.18201       -0.306805    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60505901     iterations=    12 aa      1.30423        -2.29676         1.31750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60505901     iterations=    12 aa      2.12020        -1.95243         1.46279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30243485     iterations=    13 aa     -2.24441         1.72300         1.45793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56120104     iterations=    10 aa      2.06393       -0.765822        0.453285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25276319     iterations=     7 aa     0.322318        -2.35206        -1.08903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56120104     iterations=    11 aa    -0.430786        -2.36048        -1.07050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48889619     iterations=    12 aa     0.716153       -0.640090        0.181228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56678450     iterations=     9 aa     -2.45089        0.278809       -0.869502    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48889619     iterations=    15 aa     0.221490       -0.975897       -0.956138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48889619     iterations=     9 aa     -1.36299         1.70598       -0.783446E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56678450     iterations=     9 aa     0.978327       -0.555111        -2.38435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95969725     iterations=     6 aa     0.477392        0.596190E-01    -1.96661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13036514     iterations=     8 aa      2.16664       -0.526371        -1.23858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56120104     iterations=    20 aa     0.335263         1.13919        -1.99672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88563151     iterations=    12 aa     0.853497E-01    0.477052        -2.17031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48889619     iterations=    12 aa     0.136707        -1.00744        -1.11723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30243485     iterations=     8 aa      2.03891        0.915082       -0.500351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82048018     iterations=    11 aa     0.372979        -1.68068         1.44643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80884807     iterations=    11 aa      2.40850        0.934589        0.265731    
guidesymopt> BEST orientation guidesym value     -20.60505901     for aa      2.120203610        -1.952431191         1.462788030     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6594501     RMS=    0.7119139609E-02
guidesymcheck> mean and sd:         0.4555090030        0.3038467352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5820600675        1.5820600675       -3.4217841032
guidesymcheck> mean and sd:         0.4970894822        0.4000184138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.4171722125        3.9992322800       -3.4217841032
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6522 E=    -120.468563323195     steps=   70 RMS= 0.71429E-02 Markov E=    -120.659450118974     t=      400.4
guidesymopt> initial guidesym value for identity orientation=    -19.85542983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19193222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80404365     iterations=     8 aa      2.35385        -1.30005         1.02014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08661326     iterations=     8 aa     -1.32544       -0.875084         1.95613    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34564561     iterations=     6 aa     -1.31465        -1.09478         1.28368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19421327     iterations=     6 aa     -2.48465         1.64817        0.363512    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47234080     iterations=    13 aa      1.11365        0.697887         2.45846    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48679478     iterations=    17 aa    -0.402696        0.924402       -0.756265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47234080     iterations=    13 aa     -1.68141         1.38706        0.138055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19193222     iterations=     6 aa    -0.471860         2.63312         1.07883    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60468281     iterations=    15 aa     0.470545        0.840323        0.652498    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60468281     iterations=    21 aa     -2.09727       -0.749088       -0.404900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24293844     iterations=    21 aa    -0.867561         2.26661         1.08383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24293844     iterations=     7 aa      1.82131         1.23702       -0.353709    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60468281     iterations=     8 aa    -0.210292        -2.32503        0.833094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47234080     iterations=    18 aa      1.09947        0.799253         2.57211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57671654     iterations=     9 aa     0.302383        0.780656        0.841987    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60468281     iterations=    26 aa     0.716306        -1.53867        -3.20151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24293844     iterations=    11 aa     -1.04622       -0.147865        -1.40807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19193222     iterations=    19 aa    -0.844887        0.405966        -1.79712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65590915     iterations=     7 aa     -1.96732        -1.29088        0.665729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80404365     iterations=     7 aa     -1.08611        0.265746         2.74566    
guidesymopt> BEST orientation guidesym value     -20.60468281     for aa     -2.097274714       -0.7490877678       -0.4049002083     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4685633     RMS=    0.7142894143E-02
guidesymcheck> mean and sd:         0.4629122346        0.3301987471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6582061238        1.6582061238       -3.4077759940
guidesymcheck> mean and sd:         0.4842704187        0.3965969081 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5257130724        4.1839191962       -3.4077759940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6523 E=    -120.044304065473     steps=   72 RMS= 0.72268E-02 Markov E=    -120.468563323195     t=      400.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6524 E=    -120.442178149305     steps=   92 RMS= 0.68601E-02 Markov E=    -120.468563323195     t=      400.5
guidesymopt> initial guidesym value for identity orientation=    -19.66924021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32339018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86374974     iterations=     7 aa      1.51050       -0.907677       -0.752841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81453943     iterations=    22 aa     -2.17935        0.255142        -2.29263    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32339018     iterations=    15 aa     0.689723         2.25804        -1.36029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04820066     iterations=    14 aa      1.25387       -0.236080        -1.20693    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79892337     iterations=     9 aa     -1.71393        0.845692       -0.949261    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36169774     iterations=    12 aa      2.51373        -1.71976         1.52450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88338798     iterations=     9 aa     0.674907         1.75379       -0.865935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32339018     iterations=     8 aa      1.16355       -0.156193         1.00246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03323831     iterations=     8 aa    -0.252306       -0.184690        -1.81426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81453943     iterations=    12 aa     -1.60121         1.02685         1.61799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32339018     iterations=     9 aa    -0.448603        -1.32889        -2.08871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32339018     iterations=    13 aa     0.211930        -1.18619        -1.23611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20728816     iterations=     9 aa      1.31670         2.82526         1.30814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92314758     iterations=     8 aa     -1.64610       -0.402389        0.824573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73816740     iterations=    12 aa     0.958118        0.169571        -2.74208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92314758     iterations=     6 aa     -1.64405       -0.423048        0.842606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03543760     iterations=    12 aa    -0.651735       -0.557140        0.265663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86374974     iterations=    10 aa      1.27002         1.38196         1.24436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92314758     iterations=    14 aa      1.38991        0.984577         1.43459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92314758     iterations=    13 aa     0.490822        -1.66166        -1.52661    
guidesymopt> BEST orientation guidesym value     -20.36169774     for aa      2.513730896        -1.719759431         1.524496075     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4421781     RMS=    0.6860147506E-02
guidesymcheck> mean and sd:         0.5112597743        0.3539044002 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4797250077        0.3026768606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6525 E=    -119.618518149633     steps=   87 RMS= 0.64259E-02 Markov E=    -120.442178149305     t=      400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6526 E=    -120.534914612075     steps=   64 RMS= 0.70371E-02 Markov E=    -120.442178149305     t=      400.6
guidesymopt> initial guidesym value for identity orientation=    -19.78982299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35158934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03653830     iterations=    10 aa      1.73780        -2.20731        -1.23892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04993598     iterations=     8 aa     0.459616E-01   -0.213301       -0.776589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24558894     iterations=    12 aa     0.206644         2.28615        0.587605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68145737     iterations=     8 aa     0.321490E-01    0.552255         1.51780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92753904     iterations=    14 aa     0.634096       -0.412569        0.361741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85329003     iterations=    10 aa      1.08124         1.60010        -1.09436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24558894     iterations=     8 aa     0.503164       -0.994760         2.02784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94477539     iterations=     9 aa     -1.63970        0.332019E-01    0.268325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82249850     iterations=     8 aa     -1.41015         1.57918         1.56405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93016152     iterations=    14 aa    -0.399476        -1.49928       -0.253687    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.35559649     iterations=    13 aa     -2.03598        -1.16571       -0.211594E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35158934     iterations=    17 aa     -2.21323       -0.544994        0.994610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07297420     iterations=    12 aa     -1.03448        0.372044        0.340861E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.35559649     iterations=    15 aa     -1.05596        -2.17482        0.554469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94477539     iterations=    14 aa      1.22491         1.21559         1.52254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94477539     iterations=    10 aa     0.966546         1.59428         1.86463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75494188     iterations=     9 aa      1.54928        0.629134       -0.768140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69674912     iterations=     5 aa     -2.00371        0.103507       -0.664087E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24558894     iterations=     7 aa      2.46586       -0.290942        -1.05870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35158934     iterations=    27 aa     -2.21804       -0.382247        0.920694    
guidesymopt> BEST orientation guidesym value     -20.35559649     for aa     -2.035975529        -1.165708470       -0.2115938963E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5349146     RMS=    0.7037147520E-02
guidesymcheck> mean and sd:         0.4815601481        0.3859992089 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5058967740        0.4638401947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.9431118076        4.5429255908       -3.3723234622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6527 E=    -120.174226068277     steps=  164 RMS= 0.72631E-02 Markov E=    -120.534914612075     t=      400.7
guidesymopt> initial guidesym value for identity orientation=    -19.60188706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14066184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.56954748     iterations=    11 aa    -0.264291         2.93959        0.251238E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69870456     iterations=    12 aa     0.902097E-01   -0.260632E-02    -1.78419    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.14066184     iterations=     6 aa    -0.381130       -0.956599        0.290086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64044698     iterations=    13 aa     0.256741         1.65649       -0.905732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64743838     iterations=    10 aa      1.00334         1.28449       -0.987279    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.25230422     iterations=    30 aa     0.545464E-01     1.05245        -1.72531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14066184     iterations=    26 aa     -2.66212         1.08454         1.60012    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.25230422     iterations=    10 aa    -0.657861        0.637304       -0.156474    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25230422     iterations=    12 aa     0.103173         1.06400        -1.80598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95888594     iterations=    15 aa     -1.01837       -0.248566E-01    -1.02702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69870456     iterations=     7 aa     0.170269E-01    0.803027E-01    0.995725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.43935163     iterations=     6 aa     0.997914        0.849324        -1.02454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14066184     iterations=     9 aa    -0.772416       -0.696351       -0.543468    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.25230422     iterations=    11 aa      2.15098       -0.687809        0.408057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54296329     iterations=     9 aa      2.47582        -1.01072         1.27311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02033530     iterations=     9 aa     -2.36829        0.568255        -1.06847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04645808     iterations=    10 aa      1.18636        0.197134         1.37199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57867508     iterations=    16 aa     -1.03031        -1.62833         1.92798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.54296329     iterations=     9 aa     0.808023        0.580277        -1.41946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04645808     iterations=     9 aa    -0.306183         2.18520       -0.990279    
guidesymopt> BEST orientation guidesym value     -20.25230422     for aa     0.1031729738         1.063999673        -1.805983490     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1742261     RMS=    0.7263121294E-02
guidesymcheck> mean and sd:         0.4520866451        0.2920736156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5571812623        1.5571812623       -3.0156600543
guidesymcheck> mean and sd:         0.4648314153        0.3365749039 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.6822624522        1.8834049887       -3.4612356824
       4        1.7562985752        2.1873933246       -2.8085149541
guidesymcheck> suggest replacing atom        4 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6528 E=     -119.9817667049 steps=   86 RMS= 0.55727E-02                               t=      400.8
guidesymcheck> suggest replacing atom       12 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6529 E=     -119.9271600843 steps=   53 RMS= 0.71869E-02                               t=      400.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6530 E=    -119.996239210855     steps=   93 RMS= 0.71851E-02 Markov E=    -120.174226068277     t=      400.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6531 E=    -120.104326943992     steps=   95 RMS= 0.64628E-02 Markov E=    -120.174226068277     t=      401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6532 E=    -120.171595748290     steps=   88 RMS= 0.68836E-02 Markov E=    -120.174226068277     t=      401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6533 E=    -119.485362813104     steps=   80 RMS= 0.64896E-02 Markov E=    -120.171595748290     t=      401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6534 E=    -120.356543888822     steps=   75 RMS= 0.59149E-02 Markov E=    -120.171595748290     t=      401.1
guidesymopt> initial guidesym value for identity orientation=    -19.85120840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85786681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29318455     iterations=    10 aa     0.592715E-01     2.24093        0.692499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25271937     iterations=    12 aa     0.974407       -0.431804        -2.31709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97149453     iterations=     9 aa     -1.72578       -0.997188        -1.69091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37200297     iterations=    15 aa    -0.608518         1.14084       -0.903855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13817837     iterations=    13 aa     -1.16910       -0.190481        -1.08207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29318455     iterations=    10 aa     0.711490         2.05717        0.352300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25834303     iterations=     9 aa     0.589984         1.93521        0.205008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19706841     iterations=    11 aa    -0.720938        0.271054       -0.235471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41780549     iterations=    15 aa     0.184758        -1.13510        -1.05377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00544657     iterations=     7 aa    -0.574012         1.56598         2.34987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18431107     iterations=    11 aa    -0.818655       -0.605354         1.59432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60988181     iterations=     6 aa     -2.48950        0.269108         1.75938    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66969010     iterations=     9 aa    -0.653155        0.855690         1.05296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24120609     iterations=    14 aa     -1.23995        -1.87650        0.310329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94209444     iterations=     7 aa     -2.06860         1.47104        0.119532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37200297     iterations=     7 aa      1.92725        0.967086         1.31547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29318455     iterations=     9 aa      1.13248         1.83598        0.998408E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57656081     iterations=    14 aa     0.160355         1.21959        0.207123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19706841     iterations=    11 aa     0.519727        -2.60145       -0.973474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24120609     iterations=     8 aa      1.10112        -2.38741         1.24095    
guidesymopt> BEST orientation guidesym value     -20.85786681     for aa    -0.9020701715        0.1873080965        0.8653998196     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3565439     RMS=    0.5914884443E-02
guidesymcheck> mean and sd:         0.3807926298        0.2669533639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3868333221        0.2853114894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3189202773        2.1880519856       -2.4873760535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6535 E=    -119.083834508830     steps=   67 RMS= 0.71052E-02 Markov E=    -120.356543888822     t=      401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6536 E=    -120.069126392975     steps=  109 RMS= 0.75750E-02 Markov E=    -120.356543888822     t=      401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6537 E=    -119.356446463067     steps=  119 RMS= 0.68128E-02 Markov E=    -120.356543888822     t=      401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6538 E=    -119.351604822619     steps=   89 RMS= 0.71183E-02 Markov E=    -120.356543888822     t=      401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6539 E=    -120.268411924411     steps=  130 RMS= 0.78356E-02 Markov E=    -120.356543888822     t=      401.5
guidesymopt> initial guidesym value for identity orientation=    -19.96295841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97566040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47987639     iterations=    30 aa     -1.98293        -1.31951         1.16762    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97566040     iterations=    17 aa      2.40377        0.786352        0.950906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82386128     iterations=    10 aa     0.386169         2.38379        -2.10072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16266534     iterations=    12 aa      1.28550        -2.04941         1.54224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10123690     iterations=    12 aa     -2.45738        -1.40960       -0.763292E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33639903     iterations=     9 aa     0.925566E-01    0.850299         1.28825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96985086     iterations=    12 aa     -1.41472       -0.998869        -1.61204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32407334     iterations=     9 aa      2.23554        -1.33328        -1.35979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82386128     iterations=     8 aa     0.746334        -1.46992        -1.57792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18527934     iterations=    10 aa     0.947287       -0.837558E-01     1.49154    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96985086     iterations=    14 aa     -1.39822         1.14148         1.20623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46853731     iterations=     8 aa     0.594736        -1.96722       -0.955160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16266534     iterations=    12 aa      1.25770        0.103423        -1.27623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85543695     iterations=    14 aa      1.64889       -0.455880       -0.611603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97404862     iterations=    10 aa     -1.69287         1.60250        -1.58460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47987639     iterations=    12 aa     -2.04999        0.558297        0.240358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40623622     iterations=    14 aa      1.22035       -0.922357         2.37788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96985086     iterations=    16 aa    -0.510554         1.58477        0.360145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32407334     iterations=    13 aa    -0.723340E-01    -1.05626         1.25611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33639903     iterations=    23 aa     -1.70912        -1.61065       -0.236309E-01
guidesymopt> BEST orientation guidesym value     -20.97566040     for aa      2.403772998        0.7863517501        0.9509061973     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2684119     RMS=    0.7835637932E-02
guidesymcheck> mean and sd:         0.4046339805        0.3173098133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4060711235        0.3138852154 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6540 E=    -120.093301693460     steps=   82 RMS= 0.71457E-02 Markov E=    -120.268411924411     t=      401.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6541 E=    -120.316604394761     steps=   81 RMS= 0.71362E-02 Markov E=    -120.268411924411     t=      401.6
guidesymopt> initial guidesym value for identity orientation=    -20.02827234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03401090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25625946     iterations=    10 aa     -2.33430        0.525793        -1.28605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25716083     iterations=    11 aa     0.877051         2.37894        -1.00813    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03401090     iterations=    12 aa    -0.940515       -0.208675         1.71329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37920915     iterations=    10 aa      2.35587       -0.305783        -1.02705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56689847     iterations=    11 aa     0.463270       -0.980861        -1.14688    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03401090     iterations=    18 aa     -1.82879        -2.20339        -1.27890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36659672     iterations=    11 aa     0.678050E-01    0.874812         1.32439    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03401090     iterations=    10 aa    -0.231524E-01    0.943242        -1.58252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25018612     iterations=    12 aa     0.140568       -0.869803E-01    -2.98780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35970291     iterations=    16 aa    -0.249952        -2.44943        0.773327    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83271913     iterations=    13 aa      1.74795        0.314872       -0.460529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36659672     iterations=    18 aa      2.96762        -1.20767         1.26796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36659672     iterations=    14 aa     -2.22732       -0.818314       -0.431095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56689847     iterations=    10 aa     0.919143        0.991417         2.34420    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03401090     iterations=    19 aa    -0.937643       -0.489689         2.19056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56038899     iterations=    15 aa     0.928815       -0.410818        0.317008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25018612     iterations=    10 aa     0.519695E-01    0.976182E-01    0.278966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56038899     iterations=    17 aa     -1.94294        -1.62724         1.34647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28046897     iterations=     7 aa     -1.98941       -0.934005        -1.61564    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03401090     iterations=     6 aa    -0.787971        0.326156        0.577157    
guidesymopt> BEST orientation guidesym value     -21.03401090     for aa    -0.2315236746E-01    0.9432419013        -1.582515943     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3166044     RMS=    0.7136200120E-02
guidesymcheck> mean and sd:         0.4039400390        0.3255236052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5558839746        1.5558839746       -3.7950101112
guidesymcheck> mean and sd:         0.4007301369        0.3183161065 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4153082394        1.7303567819       -3.4879417684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6542 E=    -119.534181999429     steps=   96 RMS= 0.73816E-02 Markov E=    -120.316604394761     t=      401.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6543 E=    -119.977050690644     steps=  115 RMS= 0.67328E-02 Markov E=    -120.316604394761     t=      401.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6544 E=    -120.343366415741     steps=   61 RMS= 0.73935E-02 Markov E=    -120.316604394761     t=      401.8
guidesymopt> initial guidesym value for identity orientation=    -20.03560551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04713769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49635332     iterations=    15 aa     0.413669         2.46353        -1.33849    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48044119     iterations=    11 aa     -1.95006        -1.60417         1.34731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01824770     iterations=    11 aa     -2.67272       -0.729188E-01    0.605835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96706661     iterations=     7 aa     -1.71826        0.356882       -0.707871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32780333     iterations=    11 aa    -0.158232E-01    0.951442         1.73109    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98779047     iterations=    10 aa      1.15986        -1.21162        0.827238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40582930     iterations=     7 aa    -0.640671       -0.661959         2.31736    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40582930     iterations=     9 aa      1.88972         1.98881        0.967837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49635332     iterations=    15 aa     0.688242       -0.791955       -0.676010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49635332     iterations=     9 aa    -0.612682         2.18594       -0.930818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49635332     iterations=     9 aa    -0.860802E-01    -1.26839        -2.06229    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04713769     iterations=    10 aa    -0.919122        -2.47255        -1.11573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40582930     iterations=     6 aa    -0.282656        0.739021        -1.49306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47848401     iterations=    13 aa      2.12845        -2.08315        -1.78856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84385103     iterations=     8 aa     0.619465        0.165794        0.339088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47848401     iterations=    13 aa     0.232652         2.02920        0.436904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18218243     iterations=    12 aa     -1.65488        0.766933        0.313083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11259901     iterations=    11 aa    -0.811901         3.17811       -0.505581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23643374     iterations=    16 aa     0.395810         1.15297        0.770343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80310163     iterations=     4 aa    -0.345591         1.66353        -1.60329    
guidesymopt> BEST orientation guidesym value     -21.04713769     for aa    -0.9191220746        -2.472549365        -1.115726523     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3433664     RMS=    0.7393453582E-02
guidesymcheck> mean and sd:         0.3950887271        0.3114790164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3954974960        0.3136266039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4533560312        1.7557374398       -3.7346411813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6545 E=    -120.343932341131     steps=   54 RMS= 0.65611E-02 Markov E=    -120.343366415741     t=      401.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6546 E=    -118.971118125102     steps=   92 RMS= 0.68036E-02 Markov E=    -120.343932341131     t=      401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6547 E=    -120.270814726893     steps=   91 RMS= 0.72629E-02 Markov E=    -120.343932341131     t=      402.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6548 E=    -120.351497095707     steps=   59 RMS= 0.67143E-02 Markov E=    -120.343932341131     t=      402.0
guidesymopt> initial guidesym value for identity orientation=    -19.97930643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01110803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33694730     iterations=    11 aa     0.485805        -1.00135       -0.542657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35336860     iterations=    16 aa     -2.05323         2.01535        -1.25595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81750585     iterations=     6 aa      1.80441       -0.478402        -1.10795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13939527     iterations=    19 aa     0.899746E-01    0.497654E-01   -0.928484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04204708     iterations=     8 aa     -1.56803         1.84639        -1.67674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42751781     iterations=     9 aa      1.03541       -0.104199        0.946959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35336860     iterations=    13 aa     0.931478       -0.896808E-01    -1.66270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04349751     iterations=    13 aa     -2.10072         1.48534        0.107937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96842856     iterations=     8 aa      1.63480        0.996796        -1.05904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82102798     iterations=    10 aa    -0.359844        -2.86813        0.959869    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01110803     iterations=    10 aa     -1.28960        -2.39738        -1.19699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42751781     iterations=    12 aa    -0.923385        -1.21803        -2.80404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82102798     iterations=     9 aa     0.650837E-01    0.944598         2.80629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42751781     iterations=    11 aa     0.912596         1.13446         2.66763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04926353     iterations=    13 aa     0.381891       -0.945631E-01    -1.88226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47864564     iterations=    14 aa    -0.396546         2.08034        0.820461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94564388     iterations=     9 aa     -1.01760        -1.21666         1.15487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78968139     iterations=    10 aa      1.42229        0.202750E-01    0.193350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42085402     iterations=     8 aa    -0.532582        -2.27808        -1.54503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42751781     iterations=    20 aa    -0.907080         2.01294       -0.606441    
guidesymopt> BEST orientation guidesym value     -21.01110803     for aa     -1.289601416        -2.397375411        -1.196987373     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3514971     RMS=    0.6714268591E-02
guidesymcheck> mean and sd:         0.4048799165        0.3239608315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3974880882        1.3974880882       -3.4883746060
guidesymcheck> mean and sd:         0.4020099089        0.3201654385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4593026698        1.7523159521       -3.6985516719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6549 E=    -118.805802950127     steps=   80 RMS= 0.77056E-02 Markov E=    -120.351497095707     t=      402.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6550 E=    -119.475817933006     steps=   98 RMS= 0.76101E-02 Markov E=    -120.351497095707     t=      402.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6551 E=    -120.809800254879     steps=  197 RMS= 0.54765E-02 Markov E=    -120.351497095707     t=      402.3
guidesymopt> initial guidesym value for identity orientation=    -19.71810432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98683862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91500482     iterations=     9 aa     0.286470       -0.525753E-01    0.313585    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33669519     iterations=    23 aa    -0.889226         1.89131       -0.351945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16223950     iterations=    11 aa     -3.12486        -1.12742        -1.41768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64591204     iterations=    13 aa     0.149958         2.80346       -0.690221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20147199     iterations=    14 aa     -1.80774        -1.13883        -3.12575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16223950     iterations=    15 aa      2.29357       -0.152514        0.658484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79989890     iterations=     9 aa    -0.739752        0.997873         2.58113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91500482     iterations=     6 aa     -1.24518        -2.82489        0.449590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49509949     iterations=    20 aa    -0.283838         2.03848        0.219204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91500482     iterations=     9 aa     -2.65495        -1.21135        0.295924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71246923     iterations=    11 aa     -2.33537        -2.11103       -0.659406    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.33669519     iterations=    11 aa      1.19059       -0.214982E-01     1.47518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69028517     iterations=    12 aa      2.25837        -1.49973       -0.904106    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.33669519     iterations=    15 aa     0.614835       -0.879353       -0.211508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99745109     iterations=     9 aa      1.81657         1.21730       -0.236951    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89337467     iterations=    20 aa     0.318377E-01    -1.70064        0.560653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93765278     iterations=    10 aa    -0.838017        0.822740        0.231614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60579490     iterations=     9 aa     -2.16304       -0.561793        -2.04139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89337467     iterations=    12 aa      1.47814        -1.36473         1.68369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.27448571     iterations=    13 aa     -1.76837        -1.07838        0.479015    
guidesymopt> BEST orientation guidesym value     -20.33669519     for aa      1.190591349       -0.2149820274E-01     1.475179971     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8098003     RMS=    0.5476498743E-02
guidesymcheck> mean and sd:         0.4890760781        0.4250373488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9741088599        1.9741088599       -3.5932178859
guidesymcheck> mean and sd:         0.4146323599        0.2898724442 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6552 E=    -120.809461886795     steps=  100 RMS= 0.62155E-02 Markov E=    -120.809800254879     t=      402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6553 E=    -119.657025182196     steps=  108 RMS= 0.73860E-02 Markov E=    -120.809461886795     t=      402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6554 E=    -120.809110964017     steps=   70 RMS= 0.59000E-02 Markov E=    -120.809461886795     t=      402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6555 E=    -120.427861792312     steps=   54 RMS= 0.61278E-02 Markov E=    -120.809110964017     t=      402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6556 E=    -119.904026972952     steps=  121 RMS= 0.57749E-02 Markov E=    -120.809110964017     t=      402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6557 E=    -118.834851947765     steps=  105 RMS= 0.72458E-02 Markov E=    -120.809110964017     t=      402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6558 E=    -120.690311331385     steps=   76 RMS= 0.76911E-02 Markov E=    -120.809110964017     t=      402.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6559 E=    -119.915069906055     steps=   81 RMS= 0.75640E-02 Markov E=    -120.809110964017     t=      402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6560 E=    -120.933930878697     steps=   75 RMS= 0.57668E-02 Markov E=    -120.809110964017     t=      402.8
guidesymopt> initial guidesym value for identity orientation=    -19.33716927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87092950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.35960998     iterations=     9 aa     -1.40899       -0.745131        0.440745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.23702921     iterations=    10 aa    -0.421051         1.64555        0.426181    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.87092950     iterations=    17 aa     0.504627        0.562107       -0.585741E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.87092950     iterations=    12 aa     0.865599       -0.384053E-01    -1.73029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51982298     iterations=     6 aa    -0.815712        0.642160        -1.53003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81350699     iterations=    13 aa     0.943521         1.79873        0.247333    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -19.87092950     iterations=    12 aa     -2.57925        0.480325       -0.904860    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81350699     iterations=     6 aa     -1.98173         1.72700         1.64541    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -19.87092950     iterations=    13 aa     -2.34671       -0.721468       -0.526954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.32689896     iterations=    12 aa     -1.63766         2.63513        0.790010E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52661083     iterations=     9 aa     -2.05696        -1.10927       -0.764232    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.21860267     iterations=    16 aa    -0.514794         2.06077       -0.591911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.31904038     iterations=    17 aa    -0.830484         1.74094        -2.32748    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.21860267     iterations=    14 aa      1.17540       -0.743062E-01     1.38625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54262761     iterations=     7 aa     -2.29971        0.550062         1.04501    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.21860267     iterations=    11 aa     -1.31788        -1.02673        -2.80334    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.21860267     iterations=    17 aa     -1.39832        -2.72957         1.70322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.32689896     iterations=    13 aa     -1.99994         2.38162        0.867876E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84122694     iterations=     9 aa    -0.867099       -0.164126         1.41558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81350699     iterations=     7 aa     -1.32629        0.299929        -1.94863    
guidesymopt> BEST orientation guidesym value     -20.21860267     for aa    -0.5147939019         2.060766976       -0.5919107248     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9339309     RMS=    0.5766815326E-02
guidesymcheck> mean and sd:         0.4652917744        0.4429843921 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.9259048282        1.9259048282       -3.4812719121
      33        2.1669695588        2.1669695588       -2.9766533515
guidesymcheck> suggest replacing atom       33 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6561 E=     -120.1905310654 steps=   53 RMS= 0.57573E-02                               t=      402.8
guidesymcheck> suggest replacing atom       38 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6562 E=     -120.0726178472 steps=   61 RMS= 0.58135E-02                               t=      402.9
guidesymcheck> mean and sd:         0.4418629980        0.3835200221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8910473312        3.8169521594       -1.8005650698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6563 E=    -119.767033182480     steps=  176 RMS= 0.77927E-02 Markov E=    -120.933930878697     t=      403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6564 E=    -119.677213618865     steps=   73 RMS= 0.74199E-02 Markov E=    -120.933930878697     t=      403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6565 E=    -120.933604925084     steps=   75 RMS= 0.61134E-02 Markov E=    -120.933930878697     t=      403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6566 E=    -119.801482016265     steps=  224 RMS= 0.75090E-02 Markov E=    -120.933604925084     t=      403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6567 E=    -120.932927239183     steps=   60 RMS= 0.75135E-02 Markov E=    -120.933604925084     t=      403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6568 E=    -118.420246187004     steps=   89 RMS= 0.76671E-02 Markov E=    -120.932927239183     t=      403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6569 E=    -119.239791905820     steps=  138 RMS= 0.66747E-02 Markov E=    -120.932927239183     t=      403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6570 E=    -118.755804001360     steps=  149 RMS= 0.75256E-02 Markov E=    -120.932927239183     t=      403.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6571 E=    -120.132813864686     steps=  103 RMS= 0.66296E-02 Markov E=    -120.932927239183     t=      403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6572 E=    -120.165444098480     steps=  147 RMS= 0.67036E-02 Markov E=    -120.932927239183     t=      403.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6573 E=    -120.933807863836     steps=   67 RMS= 0.60301E-02 Markov E=    -120.932927239183     t=      403.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6574 E=    -120.194840388279     steps=  266 RMS= 0.76928E-02 Markov E=    -120.933807863836     t=      403.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6575 E=    -119.858942735002     steps=   99 RMS= 0.73131E-02 Markov E=    -120.933807863836     t=      403.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6576 E=    -119.563717365084     steps=  244 RMS= 0.72538E-02 Markov E=    -120.933807863836     t=      403.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6577 E=    -120.932527313467     steps=   58 RMS= 0.71767E-02 Markov E=    -120.933807863836     t=      404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6578 E=    -120.405224664370     steps=  149 RMS= 0.70711E-02 Markov E=    -120.932527313467     t=      404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6579 E=    -119.009466147730     steps=  146 RMS= 0.72822E-02 Markov E=    -120.932527313467     t=      404.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6580 E=    -119.709119377426     steps=   98 RMS= 0.74746E-02 Markov E=    -120.932527313467     t=      404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6581 E=    -119.777508454656     steps=  110 RMS= 0.58204E-02 Markov E=    -120.932527313467     t=      404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6582 E=    -120.200446850974     steps=   61 RMS= 0.62387E-02 Markov E=    -120.932527313467     t=      404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6583 E=    -119.673300573141     steps=  127 RMS= 0.71265E-02 Markov E=    -120.932527313467     t=      404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6584 E=    -120.495459805462     steps=   65 RMS= 0.77092E-02 Markov E=    -120.932527313467     t=      404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6585 E=    -120.265816757205     steps=  108 RMS= 0.59920E-02 Markov E=    -120.932527313467     t=      404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6586 E=    -119.936637767071     steps=   82 RMS= 0.64780E-02 Markov E=    -120.932527313467     t=      404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6587 E=    -119.939485262714     steps=  150 RMS= 0.61083E-02 Markov E=    -120.932527313467     t=      404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6588 E=    -119.429920879135     steps=  108 RMS= 0.62499E-02 Markov E=    -120.932527313467     t=      404.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6589 E=    -120.812156501057     steps=   81 RMS= 0.47228E-02 Markov E=    -120.932527313467     t=      404.7
guidesymopt> initial guidesym value for identity orientation=    -19.51593117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.61299815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.48964276     iterations=    12 aa     -2.56160        0.195401        -2.00300    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.88874700     iterations=     8 aa    -0.586052       -0.931349        0.138719    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.88874700     iterations=     9 aa     0.985768        -1.10666         2.36869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.98083580     iterations=    18 aa     0.920923       -0.445288        -2.53917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62958528     iterations=    11 aa     0.248523       -0.916138E-01    -1.76403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.51561939     iterations=     9 aa      2.79732        0.987069        0.304018E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.40153996     iterations=    10 aa     0.253906         2.05260         1.49735    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33947415     iterations=    13 aa    -0.214404         2.14678       -0.781950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.19462454     iterations=    11 aa     0.224330        -1.66665        -1.81180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88874700     iterations=     9 aa    -0.217571        -1.11234        0.797653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98083580     iterations=    12 aa     -1.73680        -1.65097       -0.134324    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.33947415     iterations=    18 aa      1.26437        0.553723         2.16984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.40839046     iterations=    17 aa      1.23133        -1.32188        0.446170    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.33947415     iterations=    12 aa     0.445344        -1.00637       -0.593984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91267016     iterations=    10 aa     -1.05301       -0.238799         1.58735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91267016     iterations=    13 aa     -1.02642       -0.648699         2.18755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64136580     iterations=     7 aa      1.36762        -1.45810         1.28930    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.33947415     iterations=    10 aa    -0.244457         2.13918       -0.765597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.41264491     iterations=     9 aa      1.59188       -0.277711       -0.632086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59621712     iterations=    11 aa      1.16123       -0.505719E-01     2.07184    
guidesymopt> BEST orientation guidesym value     -20.33947415     for aa    -0.2444573088         2.139182683       -0.7655965397     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8121565     RMS=    0.4722814617E-02
guidesymcheck> mean and sd:         0.4477689883        0.4282822919 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.8094361873        1.8094361873       -3.5484922124
      33        1.9898560785        1.9898560785       -2.9400781818
guidesymcheck> suggest replacing atom       33 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6590 E=     -120.0517933262 steps=   43 RMS= 0.74080E-02                               t=      404.8
guidesymcheck> suggest replacing atom       38 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6591 E=     -120.0821119976 steps=   51 RMS= 0.76344E-02                               t=      404.8
guidesymcheck> mean and sd:         0.4203929488        0.3597212774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8234199389        3.6328561262       -1.7983481922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6592 E=    -118.972813313264     steps=  136 RMS= 0.75087E-02 Markov E=    -120.812156501057     t=      404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6593 E=    -120.271331134954     steps=   79 RMS= 0.64283E-02 Markov E=    -120.812156501057     t=      404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6594 E=    -120.933594362914     steps=   67 RMS= 0.75390E-02 Markov E=    -120.812156501057     t=      405.0
guidesymopt> initial guidesym value for identity orientation=    -19.38880391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.58192987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.91103764     iterations=    10 aa     0.903976       -0.193562        -2.12573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.39351884     iterations=     7 aa      1.38188        -1.17655        0.592806    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26091033     iterations=    21 aa      1.24402        0.834927         2.48046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91103764     iterations=    18 aa     -1.95644        -1.40899       -0.271831    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.45092757     iterations=     9 aa     -1.97744         1.36682        -2.31568    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76506343     iterations=    13 aa    -0.717030       -0.844506       -0.164415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80979110     iterations=    10 aa    -0.725373        0.656827       -0.154320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91103764     iterations=    21 aa      3.13767       -0.778197         1.16294    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26091033     iterations=    15 aa     -1.12088         1.73997       -0.198326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.33389209     iterations=    12 aa      1.42045        0.721119        0.360319    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.41462996     iterations=    15 aa      2.17590         2.15998       -0.421535E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75083900     iterations=     7 aa      1.67213         2.31641         1.22662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91103764     iterations=    12 aa     0.456971        0.592550       -0.290217E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76506343     iterations=    23 aa      1.75747         1.09795       -0.498591    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26091033     iterations=    14 aa     0.662345       -0.851329       -0.129857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.47754283     iterations=    12 aa     0.109300        -1.34470         2.66660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75083900     iterations=     9 aa      2.38194       -0.162191        0.506278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76506343     iterations=    10 aa     0.244068        -1.20105         1.44109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75083900     iterations=    13 aa    -0.364171E-01    -2.55025       -0.922855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91103764     iterations=    11 aa    -0.274672E-01    0.807939         1.30960    
guidesymopt> BEST orientation guidesym value     -20.26091033     for aa     0.6623447630       -0.8513286385       -0.1298573214     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9335944     RMS=    0.7538961662E-02
guidesymcheck> mean and sd:         0.4243365828        0.3607324897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8043500422        1.8043500422       -3.4800445191
guidesymcheck> mean and sd:         0.4597569005        0.4338320398 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.7615420594        3.5658921016       -3.4800445191
      33        2.0911696451        3.2724590995       -2.9855992750
guidesymcheck> suggest replacing atom       33 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6595 E=     -120.1897177219 steps=   51 RMS= 0.63378E-02                               t=      405.0
guidesymcheck> suggest replacing atom       38 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6596 E=     -120.0723214847 steps=   56 RMS= 0.72393E-02                               t=      405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6597 E=    -120.008826638568     steps=  115 RMS= 0.53354E-02 Markov E=    -120.933594362914     t=      405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6598 E=    -120.717622574501     steps=   54 RMS= 0.72637E-02 Markov E=    -120.933594362914     t=      405.2
guidesymopt> initial guidesym value for identity orientation=    -19.54737729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.67393036    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.73822775     iterations=    12 aa    -0.923118        -1.57257       -0.535257    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.01571350     iterations=    13 aa     0.934474        -1.10191        -2.93313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.39368796     iterations=    14 aa     0.697929        -2.26354       -0.669140E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91451721     iterations=     7 aa     0.785696       -0.447891        0.807269    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.01571350     iterations=    14 aa    -0.154969         1.04275         1.73728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60777181     iterations=    10 aa    -0.262661        -1.87164         1.80326    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.01571350     iterations=     9 aa      1.16218        -2.32606         1.21613    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73822775     iterations=     7 aa     -1.61340        0.689793         2.12411    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33667403     iterations=     8 aa      1.08664       -0.258863         1.03350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96066628     iterations=    16 aa     0.769410         1.18844        -2.61287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66042679     iterations=    14 aa    -0.911071       -0.682039E-01   -0.127326    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.33667403     iterations=    14 aa     0.583897         2.25397        -1.16185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94169446     iterations=     7 aa    -0.461375E-01     2.18466        0.910198    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.33667403     iterations=     8 aa     0.315214        -1.05243       -0.850938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01571350     iterations=    17 aa     0.998685        0.252418E-01    -1.38515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96066628     iterations=    21 aa     -1.09642       -0.271114         1.65781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66042679     iterations=    12 aa      1.10154        -2.36906        -1.22865    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.33667403     iterations=    11 aa     -1.32351         1.60637       -0.900267E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96066628     iterations=    22 aa     -1.05715       -0.746616         2.30302    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60621207     iterations=    15 aa      2.85531       -0.428887       -0.182138E-01
guidesymopt> BEST orientation guidesym value     -20.33667403     for aa     0.5838974291         2.253968058        -1.161846101     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7176226     RMS=    0.7263749289E-02
guidesymcheck> mean and sd:         0.4471531563        0.4062558765 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.7116640789        1.7116640789       -3.3589018709
      38        1.7136827043        1.7136827043       -3.4920113160
      33        1.7295380779        1.7295380779       -3.0412638589
guidesymcheck> suggest replacing atom       33 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6599 E=     -120.6216364501 steps=  125 RMS= 0.47808E-02                               t=      405.3
guidesymcheck> suggest replacing atom        7 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6600 E=     -120.1393165494 steps=   86 RMS= 0.60923E-02                               t=      405.3
guidesymcheck> mean and sd:         0.4144539526        0.3377705822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6826964060        3.3963791103       -3.6019193233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6601 E=    -120.214249684192     steps=   88 RMS= 0.78543E-02 Markov E=    -120.717622574501     t=      405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6602 E=    -118.297720501282     steps=   72 RMS= 0.66797E-02 Markov E=    -120.717622574501     t=      405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6603 E=    -120.351566813782     steps=   93 RMS= 0.59030E-02 Markov E=    -120.717622574501     t=      405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6604 E=    -120.932674483178     steps=   74 RMS= 0.64539E-02 Markov E=    -120.717622574501     t=      405.5
guidesymopt> initial guidesym value for identity orientation=    -19.38391389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.55359825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25906283     iterations=    15 aa     -2.10576        0.467646        0.754606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89271736     iterations=     8 aa    -0.694658        0.782418         2.62826    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25906283     iterations=     8 aa     0.871403       -0.643676        0.375990    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25906283     iterations=    14 aa    -0.995675         1.82299       -0.277844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89271736     iterations=    10 aa    -0.305108        0.836615         1.94089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84154145     iterations=     6 aa     -1.03201        0.542894E-01     1.10166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.11580606     iterations=    11 aa     -1.77086        0.121940        0.380895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89271736     iterations=    10 aa    -0.135654        -2.47099        0.565785    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25906283     iterations=     8 aa      2.10169         1.73988        -1.62739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -18.98330313     iterations=    11 aa    -0.118309       -0.792858        0.107854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.57533201     iterations=    22 aa     -1.92303       -0.719177        -1.41415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.35805653     iterations=    16 aa     -1.44435       -0.632316        0.293975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.35805653     iterations=    16 aa     -1.14273        -1.17944        0.895662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89271736     iterations=    15 aa     -1.60737         2.76358        -1.17107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78540793     iterations=     6 aa    -0.234756        -1.12590        0.788488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89271736     iterations=    18 aa    -0.477816        0.824495         2.26464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78540793     iterations=    10 aa     -1.35656        0.685408        -2.39512    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.25906283     iterations=    18 aa      1.16963         2.13683        -1.36864    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.25906283     iterations=    43 aa    -0.519377E-01    -1.17894        -1.37643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78540793     iterations=     9 aa     -1.35575        0.506641        -2.22128    
guidesymopt> BEST orientation guidesym value     -20.25906283     for aa      2.101694876         1.739880585        -1.627394893     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9326745     RMS=    0.6453883983E-02
guidesymcheck> mean and sd:         0.4676802494        0.4440352157 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.1640037872        2.1640037872       -3.0105663794
guidesymcheck> mean and sd:         0.4346428079        0.3738437336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8385022982        3.6344623600       -3.4802516551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6605 E=    -120.933490620526     steps=   74 RMS= 0.68993E-02 Markov E=    -120.932674483178     t=      405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6606 E=    -119.677245953577     steps=  157 RMS= 0.73116E-02 Markov E=    -120.933490620526     t=      405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6607 E=    -120.931633152687     steps=   75 RMS= 0.68543E-02 Markov E=    -120.933490620526     t=      405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6608 E=    -120.933565718384     steps=   67 RMS= 0.56146E-02 Markov E=    -120.931633152687     t=      405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6609 E=    -120.136323152502     steps=   95 RMS= 0.76134E-02 Markov E=    -120.933565718384     t=      405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6610 E=    -120.346838333829     steps=   80 RMS= 0.42550E-02 Markov E=    -120.933565718384     t=      405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6611 E=    -119.398420422003     steps=  130 RMS= 0.70349E-02 Markov E=    -120.933565718384     t=      405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6612 E=    -119.608516521877     steps=   68 RMS= 0.62791E-02 Markov E=    -120.933565718384     t=      406.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6613 E=    -120.067248071146     steps=  101 RMS= 0.71293E-02 Markov E=    -120.933565718384     t=      406.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6614 E=    -120.933023049601     steps=   63 RMS= 0.69727E-02 Markov E=    -120.933565718384     t=      406.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6615 E=    -120.884038960370     steps=   64 RMS= 0.74297E-02 Markov E=    -120.933023049601     t=      406.1
guidesymopt> initial guidesym value for identity orientation=    -19.41189340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.64624161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.34792250     iterations=     8 aa     -1.41224        0.460639        -1.19238    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28220695     iterations=    14 aa    -0.765880         1.94387       -0.474546    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28220695     iterations=    12 aa    -0.220698        -1.22746        -1.66615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98005988     iterations=    25 aa    -0.871452       -0.451922         1.97475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76130177     iterations=    17 aa     -1.77787         1.69870         1.44700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90599199     iterations=     9 aa     -2.58422        0.606477       -0.856297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.36160105     iterations=    16 aa     0.263555        -1.73018        -2.16811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.34312805     iterations=    14 aa     -1.20423       -0.942261        0.891799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98005988     iterations=    13 aa      2.12294       -0.959418        0.154580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.10773666     iterations=    11 aa     0.526059        -2.37697       -0.658651E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.36160105     iterations=    10 aa     -1.73858        0.538755       -0.319303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.28316968     iterations=     8 aa     0.811636         2.37542         1.97207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90599199     iterations=     9 aa     0.756757        0.119471        -1.25646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51925949     iterations=    18 aa    -0.427896         1.09119        -2.67792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98005988     iterations=    11 aa    -0.872124       -0.613627E-01     1.22007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.36160105     iterations=    11 aa     0.746135         1.45774         1.91964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98005988     iterations=    17 aa    -0.799505        -2.57777        -1.12353    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.28220695     iterations=     9 aa    -0.168903         2.15779       -0.824742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.26818420     iterations=    12 aa    -0.580893        0.138656       -0.260001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90599199     iterations=    14 aa     -1.16600        -2.14486        0.232458    
guidesymopt> BEST orientation guidesym value     -20.28220695     for aa    -0.7658797879         1.943871187       -0.4745461682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8840390     RMS=    0.7429712215E-02
guidesymcheck> mean and sd:         0.4297668469        0.3634163703 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.7253195363        1.7253195363       -3.4830613274
guidesymcheck> mean and sd:         0.4376607227        0.3780427954 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6546262259        3.3799457621       -3.4830613274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6616 E=    -120.107108350282     steps=  137 RMS= 0.57914E-02 Markov E=    -120.884038960370     t=      406.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6617 E=    -119.367779290194     steps=  155 RMS= 0.62519E-02 Markov E=    -120.884038960370     t=      406.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6618 E=    -120.628896083101     steps=   96 RMS= 0.79687E-02 Markov E=    -120.884038960370     t=      406.4
guidesymopt> initial guidesym value for identity orientation=    -19.42975980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72833896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65464191     iterations=    11 aa    -0.223379         1.03215        -2.72387    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.86842205     iterations=     6 aa     0.854774        0.691597E-01     1.43487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.31852488     iterations=    20 aa     0.135196         1.93585       -0.617302    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25975307     iterations=     8 aa      1.27251        0.622257         2.10580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68309602     iterations=    12 aa    -0.372723         1.29689        0.802999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00763791     iterations=     8 aa    -0.874159        0.814823E-01     1.08302    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25975307     iterations=    10 aa     -1.06671         1.73102       -0.331098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.50623226     iterations=    16 aa      1.86396       -0.896930         1.40265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00763791     iterations=     8 aa      2.38958        0.854289        0.951646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50623226     iterations=     8 aa     -1.55109        0.514966         1.90382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.36118522     iterations=    10 aa     -1.30103        0.445589       -0.266145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89264469     iterations=     8 aa     -1.74948        -1.62673       -0.228072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60466593     iterations=    14 aa    -0.405048         1.52632        0.187317    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.25975307     iterations=    12 aa      1.25395        0.784688         2.27305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68309602     iterations=     8 aa    -0.456886        -1.77886       -0.825026E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89169544     iterations=    13 aa     0.955916        0.100332        -1.62464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.27587864     iterations=     8 aa      1.78592        0.424163         2.01376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56339100     iterations=     9 aa     -2.43436        -1.74865       -0.137145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60466593     iterations=    12 aa     -1.12384         1.21797        0.938102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.31852488     iterations=    13 aa     -1.40479       -0.915818        -2.28344    
guidesymopt> BEST orientation guidesym value     -20.25975307     for aa      1.253950694        0.7846881151         2.273046906     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6288961     RMS=    0.7968691748E-02
guidesymcheck> mean and sd:         0.4345516853        0.3631466664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6925054926        1.6925054926       -3.4035096445
guidesymcheck> mean and sd:         0.4418238211        0.3999629935 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.9360734196        3.0415354351       -2.6705194006
      54        2.0331193616        3.2508824849       -3.5493579716
guidesymcheck> suggest replacing atom       54 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6619 E=     -120.4896630757 steps=  139 RMS= 0.71317E-02                               t=      406.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6620 E=     -120.6633364887 steps=   60 RMS= 0.75910E-02                               t=      406.5
guidesymcheck> new minimum improves the energy from     -120.6288961     to     -120.6633365    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6621 E=    -118.852421785965     steps=   90 RMS= 0.64148E-02 Markov E=    -120.663336488657     t=      406.6
guidesymopt> initial guidesym value for identity orientation=    -19.79361678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45230381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31532814     iterations=     9 aa    -0.897366       -0.230646E-01     1.29612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88348182     iterations=     6 aa     -1.24617         1.25508        -1.32506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.45205739     iterations=     7 aa     0.912332        0.331455        0.935989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19443992     iterations=     8 aa     0.417557         2.62970       -0.857843    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45230381     iterations=    19 aa      1.64192         2.00888        -1.63525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.49710755     iterations=     4 aa    -0.512565         2.02666         2.14508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11408339     iterations=     9 aa    -0.930752        -2.05818        0.284828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61780828     iterations=     7 aa      1.42672        -2.57068       -0.656013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83493784     iterations=    16 aa     0.622564         1.15995       -0.468856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.49710755     iterations=    13 aa    -0.975850        -1.37094        0.924482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11408339     iterations=    11 aa     0.472689        0.766995        0.255416    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45230381     iterations=    11 aa     -2.02934        0.459704        0.667396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31532814     iterations=     9 aa    -0.802217        0.270785        0.639210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.49789925     iterations=    14 aa     0.874978         1.80248        -1.08794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02186725     iterations=    11 aa      1.13480         1.71245       -0.984627E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.38567439     iterations=    12 aa     -1.18598         2.51153        0.357901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90237941     iterations=    10 aa     -3.07473        0.717898       -0.144129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76919161     iterations=    14 aa      2.35672       -0.535456       -0.306614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83493784     iterations=    10 aa      1.75653        -1.28095         1.51729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.40024348     iterations=    14 aa    -0.137002         1.71100       -0.599544    
guidesymopt> BEST orientation guidesym value     -20.45230381     for aa      1.641917677         2.008880082        -1.635250079     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6633365     RMS=    0.6414814600E-02
guidesymcheck> mean and sd:         0.4533489489        0.3999591752 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8501188176        1.8501188176       -3.3442789482
guidesymcheck> mean and sd:         0.4562509013        0.3946250497 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6622 E=    -120.925300806295     steps=  165 RMS= 0.59482E-02 Markov E=    -120.663336488657     t=      406.7
guidesymopt> initial guidesym value for identity orientation=    -19.31284300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.55917837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.87342221     iterations=    17 aa     -2.02373        -1.60922         1.57258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75304989     iterations=    14 aa     0.614810        -2.16043       -0.587014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64054398     iterations=    10 aa      1.63085         1.27091        0.216155E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.42982859     iterations=     8 aa      1.32753         1.06043        -2.01049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.87342221     iterations=    14 aa      1.25968        0.315455         1.82323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.55917837     iterations=     8 aa     -1.54658        -2.37996        0.233565E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.36406788     iterations=    18 aa    -0.382177        -1.16090         2.50406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64054398     iterations=    12 aa      2.19133       -0.315723       -0.934103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.54139804     iterations=    15 aa    -0.428291         2.43644        0.860201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.21640309     iterations=     8 aa    -0.206325        0.971541       -0.331817E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69624239     iterations=    10 aa    -0.922348        -2.01070        0.238569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55917837     iterations=    16 aa     -2.67055        -1.06560       -0.234047    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -19.87342221     iterations=    17 aa     -2.12571        -1.29843         1.48275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.04566192     iterations=    11 aa    -0.511392E-01     1.61071         1.52478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.46200907     iterations=     7 aa     -2.77063        0.442588       -0.758589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.45743126     iterations=    10 aa     0.127441         1.24728         1.24316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.43366305     iterations=     8 aa    -0.995204        0.520534        -1.48551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.36406788     iterations=    15 aa    -0.893723        0.242641E-01    0.174888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55917837     iterations=    12 aa     -2.62835        -1.15495       -0.220778    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -19.87342221     iterations=    13 aa      1.25790        0.293585         1.79597    
guidesymopt> BEST orientation guidesym value     -19.87342221     for aa     -2.125708874        -1.298432819         1.482749931     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9253008     RMS=    0.5948206239E-02
guidesymcheck> mean and sd:         0.5173371689        0.4629004238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.0711531012        2.0711531012       -3.8954856399
guidesymcheck> mean and sd:         0.4978004843        0.4134340185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8600695849        3.1308725391       -3.5360200080
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6623 E=    -120.667384872076     steps=  131 RMS= 0.58083E-02 Markov E=    -120.925300806295     t=      406.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6624 E=    -121.037631849947     steps=   79 RMS= 0.76953E-02 Markov E=    -120.925300806295     t=      406.8
guidesymopt> initial guidesym value for identity orientation=    -19.40342829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29570980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14530128     iterations=    14 aa      2.21553       -0.488533        -1.00724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11445945     iterations=     9 aa    -0.133511        -1.21105        -1.63496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29570980     iterations=     7 aa     0.529458        -2.15066       -0.661659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66690207     iterations=    12 aa    -0.434819        0.654075         2.34639    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.29570980     iterations=    17 aa     -1.01162        -2.29280        -1.29655    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29570980     iterations=    17 aa     -1.05377        0.147944         1.11771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95414768     iterations=    19 aa      1.90333         1.55474         1.16717    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.29570980     iterations=    13 aa      2.27941        0.853189         1.19624    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.29570980     iterations=    12 aa    -0.741152        0.676055        0.251986E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14530128     iterations=    11 aa    -0.913057         2.32783         1.39575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14530128     iterations=    11 aa      1.50514        -2.35155        -1.61566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90794618     iterations=     9 aa     0.935215        0.287330        -1.22950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11445945     iterations=    17 aa     -1.96265        -1.76812         1.55793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.37274034     iterations=     8 aa     0.982458        -1.21220        -1.39415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.19237605     iterations=    15 aa      2.15299       -0.996478         2.14464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14530128     iterations=    11 aa    -0.292839        -1.08585         1.17840    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.29570980     iterations=    13 aa    -0.510312E-01     1.10046        -1.40027    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.29570980     iterations=    26 aa      1.04133        -1.89358       -0.366834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.44484751     iterations=    10 aa    -0.312661        0.164140E-01   -0.565854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14530128     iterations=     8 aa      2.07321        0.489654       -0.505910    
guidesymopt> BEST orientation guidesym value     -20.29570980     for aa     -1.053769092        0.1479438601         1.117708510     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0376318     RMS=    0.7695295336E-02
guidesymcheck> mean and sd:         0.4893806431        0.3356273296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7756229189        1.7756229189       -3.6904882526
guidesymcheck> mean and sd:         0.4696195780        0.3183433941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4606137559        1.7753438533       -3.2441359822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6625 E=    -121.096566379703     steps=   67 RMS= 0.66322E-02 Markov E=    -121.037631849947     t=      406.9
guidesymopt> initial guidesym value for identity orientation=    -19.37844789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34016861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99349442     iterations=    19 aa     -2.37751       -0.237381       -0.879036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23106101     iterations=    10 aa     0.846501        -1.27729         2.62568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23106101     iterations=    15 aa    -0.912730       -0.533446       -0.208406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.39971927     iterations=    11 aa     -1.12708        -1.59552         1.40380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52451202     iterations=    22 aa     0.147435         3.26952        0.167444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.31808838     iterations=    13 aa     -1.58839        0.846600       -0.299702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.39971927     iterations=    10 aa     0.695604        -1.55859        -1.78352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.39971927     iterations=    13 aa    -0.773647         1.89488        -1.61058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67128384     iterations=    11 aa     0.265333        0.206919        -1.06693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23106101     iterations=    11 aa    -0.582002       -0.904732        0.642090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67128384     iterations=    17 aa    -0.192496E-01    0.329965        0.849409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.27996753     iterations=     6 aa     0.183384         1.73744        0.930889    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34016861     iterations=    11 aa     -1.12001        0.270972E-02     1.39424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23106101     iterations=    10 aa    -0.617824       -0.874801        0.564087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23106101     iterations=    12 aa     -1.15895        0.398822        -1.74185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75057884     iterations=    12 aa      1.35095        -2.40871        0.834156    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.34016861     iterations=    11 aa     0.647435         1.17525        -2.31142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11864397     iterations=    11 aa      1.09042         2.21735        -1.35108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67128384     iterations=     9 aa     0.411583E-01    0.321094        0.481230    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.34016861     iterations=    14 aa      1.96123       -0.879816        0.413910    
guidesymopt> BEST orientation guidesym value     -20.34016861     for aa      1.040272526        -1.870765967       -0.3428454481     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0965664     RMS=    0.6632168747E-02
guidesymcheck> mean and sd:         0.4746230611        0.3202363236 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4845025832        0.3330078999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5796596169        1.8518938601       -3.6288252615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6626 E=    -119.711809242431     steps=  122 RMS= 0.65209E-02 Markov E=    -121.096566379703     t=      407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6627 E=    -119.819955814551     steps=   58 RMS= 0.57957E-02 Markov E=    -121.096566379703     t=      407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6628 E=    -118.941279623035     steps=   96 RMS= 0.74667E-02 Markov E=    -121.096566379703     t=      407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6629 E=    -119.947768961622     steps=   86 RMS= 0.72293E-02 Markov E=    -121.096566379703     t=      407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6630 E=    -118.493800793817     steps=  146 RMS= 0.62393E-02 Markov E=    -121.096566379703     t=      407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6631 E=    -120.011326100526     steps=  102 RMS= 0.79843E-02 Markov E=    -121.096566379703     t=      407.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6632 E=    -119.540845323232     steps=  102 RMS= 0.53853E-02 Markov E=    -121.096566379703     t=      407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6633 E=    -119.767756534831     steps=  111 RMS= 0.67902E-02 Markov E=    -121.096566379703     t=      407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6634 E=    -120.544887615511     steps=   93 RMS= 0.76769E-02 Markov E=    -121.096566379703     t=      407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6635 E=    -120.635372917737     steps=   58 RMS= 0.78456E-02 Markov E=    -121.096566379703     t=      407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6636 E=    -120.468254894728     steps=  122 RMS= 0.74885E-02 Markov E=    -121.096566379703     t=      407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6637 E=    -120.872096641397     steps=   68 RMS= 0.71847E-02 Markov E=    -121.096566379703     t=      407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6638 E=    -120.202235988466     steps=   68 RMS= 0.68642E-02 Markov E=    -121.096566379703     t=      407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6639 E=    -118.911080738972     steps=  132 RMS= 0.74339E-02 Markov E=    -121.096566379703     t=      407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6640 E=    -119.593681290403     steps=  123 RMS= 0.60564E-02 Markov E=    -121.096566379703     t=      407.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6641 E=    -118.571831611867     steps=   95 RMS= 0.68702E-02 Markov E=    -121.096566379703     t=      407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6642 E=    -119.778376588490     steps=   98 RMS= 0.78329E-02 Markov E=    -121.096566379703     t=      407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6643 E=    -121.097007025629     steps=   69 RMS= 0.46455E-02 Markov E=    -121.096566379703     t=      408.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6644 E=    -119.236882475672     steps=   92 RMS= 0.61673E-02 Markov E=    -121.097007025629     t=      408.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6645 E=    -121.096253933731     steps=   55 RMS= 0.78199E-02 Markov E=    -121.097007025629     t=      408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6646 E=    -120.160734861835     steps=  145 RMS= 0.72133E-02 Markov E=    -121.096253933731     t=      408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6647 E=    -121.096322505455     steps=   70 RMS= 0.58087E-02 Markov E=    -121.096253933731     t=      408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6648 E=    -120.445315140247     steps=  189 RMS= 0.57056E-02 Markov E=    -121.096322505455     t=      408.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6649 E=    -120.640186036138     steps=   89 RMS= 0.58265E-02 Markov E=    -121.096322505455     t=      408.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6650 E=    -119.811783812677     steps=  105 RMS= 0.59957E-02 Markov E=    -121.096322505455     t=      408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6651 E=    -121.095842980686     steps=   59 RMS= 0.75648E-02 Markov E=    -121.096322505455     t=      408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6652 E=    -119.606804471566     steps=   91 RMS= 0.73951E-02 Markov E=    -121.095842980686     t=      408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6653 E=    -118.360544323712     steps=   82 RMS= 0.67171E-02 Markov E=    -121.095842980686     t=      408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6654 E=    -120.746431741240     steps=  146 RMS= 0.79072E-02 Markov E=    -121.095842980686     t=      408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6655 E=    -121.096704931536     steps=   88 RMS= 0.65818E-02 Markov E=    -121.095842980686     t=      408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6656 E=    -120.582796125012     steps=   59 RMS= 0.71543E-02 Markov E=    -121.096704931536     t=      408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6657 E=    -119.417647744845     steps=  106 RMS= 0.68646E-02 Markov E=    -121.096704931536     t=      408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6658 E=    -120.322019882196     steps=   82 RMS= 0.78426E-02 Markov E=    -121.096704931536     t=      408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6659 E=    -120.389165954146     steps=  116 RMS= 0.75014E-02 Markov E=    -121.096704931536     t=      408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6660 E=    -120.836482693758     steps=  100 RMS= 0.72128E-02 Markov E=    -121.096704931536     t=      408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6661 E=    -120.165703459065     steps=   79 RMS= 0.76475E-02 Markov E=    -121.096704931536     t=      409.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6662 E=    -121.030540876896     steps=   72 RMS= 0.66125E-02 Markov E=    -121.096704931536     t=      409.0
guidesymopt> initial guidesym value for identity orientation=    -19.58107881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08368313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95371000     iterations=    15 aa     -2.40600        -1.60646         1.30147    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39211443     iterations=    12 aa      2.11371       -0.660027        0.630208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08368313     iterations=    12 aa    -0.992439       -0.356478       -0.554236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56986056     iterations=    12 aa      1.34300       -0.773963        -1.17772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08368313     iterations=    14 aa     -1.08322        0.839892        -2.31445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21555357     iterations=    11 aa     -2.35089        0.679786       -0.973207    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39211443     iterations=    13 aa    -0.855287        0.537372        0.534327    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39211443     iterations=    15 aa    -0.642232        0.762369       -0.324939E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46433454     iterations=     8 aa    -0.339894       -0.357036        -2.09061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.56986056     iterations=    15 aa     0.105792         1.84265         2.03876    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.39211443     iterations=     8 aa     0.436690        -2.16284       -0.595182    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.39211443     iterations=    13 aa      2.31134       -0.200659E-01    0.940295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.47561682     iterations=     7 aa      1.37535        0.915240        0.761664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.45985303     iterations=    10 aa     -1.89217       -0.821001        -1.37123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.29878815     iterations=     9 aa     0.265658        0.884840       -0.556509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01050956     iterations=     7 aa     0.801251        0.654157       -0.546210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67981957     iterations=     5 aa      1.71811        -1.46346       -0.444776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21555357     iterations=    13 aa     0.965972       -0.722980        -2.40461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95371000     iterations=    12 aa      1.06104        0.216911         2.26009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63934929     iterations=    10 aa      3.16092       -0.372465        0.124936    
guidesymopt> BEST orientation guidesym value     -20.39211443     for aa     0.4366902120        -2.162839781       -0.5951821387     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0305409     RMS=    0.6612482070E-02
guidesymcheck> mean and sd:         0.4534290712        0.3670147486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.3317989715        2.3317989715       -3.6346285629
guidesymcheck> mean and sd:         0.4658157566        0.3577220030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6442588420        2.3365547188       -3.2349517504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6663 E=    -121.035680043535     steps=   66 RMS= 0.63752E-02 Markov E=    -121.030540876896     t=      409.1
guidesymopt> initial guidesym value for identity orientation=    -19.56392637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.65708850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.98031708     iterations=    16 aa    -0.883602       -0.545124       -0.168123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.46985456     iterations=    21 aa     -1.55610        -1.25428        -1.13501    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.98031708     iterations=     6 aa      1.49016         1.49280        0.169097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.42388540     iterations=     8 aa     -2.60072       -0.394694        -1.32647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.49317630     iterations=    15 aa     -1.69551       -0.171978       -0.186363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.43017244     iterations=    16 aa     -1.47157         2.29408        0.146249    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46913525     iterations=    14 aa      1.39939        -1.62143       -0.271640E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98031708     iterations=    12 aa      1.77663         1.13110       -0.940461E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46913525     iterations=     7 aa     -1.16702       -0.817397         2.59483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90034724     iterations=    18 aa    -0.343445       -0.935093        -1.65724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04320533     iterations=     9 aa     0.742065        0.284096       -0.879720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07373339     iterations=    12 aa     -2.01265       -0.869143       -0.671444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98031708     iterations=    16 aa     -2.33178         1.84222         1.63966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04320533     iterations=    13 aa     0.234331E-01    -2.49404        0.687312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.38123825     iterations=     9 aa      1.91905       -0.553442        -2.17562    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46913525     iterations=    10 aa    -0.888741        -2.25618        -1.17400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04320533     iterations=    12 aa      2.27495        -1.87731         1.18946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07373339     iterations=    23 aa    -0.710633        -2.00783        0.294331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65708850     iterations=     9 aa     0.463943E-02    0.109376        0.837731    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46913525     iterations=     8 aa    -0.831419        0.573061        0.462732    
guidesymopt> BEST orientation guidesym value     -20.46913525     for aa      1.399388981        -1.621432359       -0.2716400338E-02 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0356800     RMS=    0.6375187945E-02
guidesymcheck> mean and sd:         0.4332769860        0.2890323381 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4653351026        0.3445510208 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6664 E=    -119.198433741298     steps=  136 RMS= 0.73709E-02 Markov E=    -121.035680043535     t=      409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6665 E=    -121.096860329926     steps=   97 RMS= 0.76338E-02 Markov E=    -121.035680043535     t=      409.3
guidesymopt> initial guidesym value for identity orientation=    -19.54654656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.59838844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.46749664     iterations=     7 aa    -0.375998        -1.79911       -0.204427    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48995216     iterations=    14 aa     0.635370        -2.08594       -0.458541    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48995216     iterations=    10 aa     -1.12608        0.172822E-02     1.59046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.26577099     iterations=    12 aa     -1.58201       -0.507716        -1.16129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48995216     iterations=    15 aa    -0.638815        0.765381        0.584003E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.46749664     iterations=    12 aa     0.499861         1.23131       -0.553564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86322145     iterations=    15 aa     -1.05173       -0.244723       -0.762584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86322145     iterations=    10 aa    -0.955647       -0.452948       -0.376276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00591185     iterations=     8 aa     0.720277E-01    -2.48934        0.689421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.38255472     iterations=     7 aa     -2.93441        0.111513        0.558923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.46749664     iterations=     9 aa      1.30472        -1.48646         1.06765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.36585293     iterations=     7 aa     -2.08935        0.283451        -1.86132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86322145     iterations=    16 aa      2.21542       -0.502710        -1.00929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79269012     iterations=    15 aa    -0.793093       -0.843718        -2.45753    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48995216     iterations=    11 aa      1.42960        -1.59910        0.433919E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60106663     iterations=     9 aa     0.580909         2.17240        -1.29496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86322145     iterations=    17 aa    -0.859043       -0.605107       -0.664170E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.42562292     iterations=    13 aa    -0.501304         1.97293        -1.01743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.42562292     iterations=    12 aa      1.23189       -0.291146        0.555726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86322145     iterations=    13 aa      2.19602       -0.483058E-01   -0.792873    
guidesymopt> BEST orientation guidesym value     -20.48995216     for aa      1.429600872        -1.599099745        0.4339191433E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0968603     RMS=    0.7633777128E-02
guidesymcheck> mean and sd:         0.4164500432        0.2756314641 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4533623864        0.3303513007 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6666 E=    -120.191630794858     steps=   93 RMS= 0.70849E-02 Markov E=    -121.096860329926     t=      409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6667 E=    -120.280707501377     steps=   65 RMS= 0.78039E-02 Markov E=    -121.096860329926     t=      409.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6668 E=    -119.786404436560     steps=  110 RMS= 0.71364E-02 Markov E=    -121.096860329926     t=      409.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6669 E=    -121.218334663292     steps=   65 RMS= 0.66973E-02 Markov E=    -121.096860329926     t=      409.5
guidesymopt> initial guidesym value for identity orientation=    -19.92450311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82996469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66852333     iterations=     7 aa     -2.31601         1.58979        0.301359    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15594983     iterations=     9 aa    -0.422937       -0.929674        -2.24378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18843135     iterations=    16 aa     -1.05094         1.01746        -2.46473    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82996469     iterations=     8 aa    -0.894074        -2.24832        -1.13259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09392599     iterations=     9 aa     -1.82413        -1.52861        -1.69774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18843135     iterations=     9 aa    -0.149779        -1.16204         1.43567    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82996469     iterations=    10 aa    -0.487508        -2.28813       -0.975812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14054344     iterations=    10 aa     0.134477        0.826524         1.10600    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70716177     iterations=     7 aa    -0.233354         2.83823        0.576217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18843135     iterations=    11 aa      1.58528        -1.11098         3.13851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34289923     iterations=    14 aa     -1.15817         2.83973        -1.44071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72159536     iterations=    13 aa     0.223162        0.984770       -0.526866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73859451     iterations=     9 aa    -0.453301        -1.34337        -1.91559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34289923     iterations=    15 aa    -0.231114        -2.36656        0.836640    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82996469     iterations=    10 aa     -2.70737        -1.26145        -1.55888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63762271     iterations=     9 aa      1.11275        -1.27165        -1.66289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59468553     iterations=    14 aa     0.207824        -1.53071        0.210644    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99634221     iterations=    11 aa      2.22887       -0.397813       -0.624050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99921703     iterations=    15 aa      2.67500         1.68695        0.105822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18843135     iterations=    10 aa    -0.471876       -0.992880        0.875320    
guidesymopt> BEST orientation guidesym value     -20.82996469     for aa    -0.8940741858        -2.248321735        -1.132593547     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2183347     RMS=    0.6697327468E-02
guidesymcheck> mean and sd:         0.3789227585        0.2841919418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4105781152        0.3344638066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6670 E=    -120.484844943844     steps=   95 RMS= 0.67896E-02 Markov E=    -121.218334663292     t=      409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6671 E=    -119.291112104596     steps=   75 RMS= 0.55653E-02 Markov E=    -121.218334663292     t=      409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6672 E=    -120.033461138513     steps=   80 RMS= 0.68348E-02 Markov E=    -121.218334663292     t=      409.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6673 E=    -121.196088370744     steps=   69 RMS= 0.71217E-02 Markov E=    -121.218334663292     t=      409.7
guidesymopt> initial guidesym value for identity orientation=    -19.99269535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44079570    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89486131     iterations=    24 aa     -1.10626        -2.20656        -1.18681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20553054     iterations=     8 aa     0.435491       -0.934957       -0.341277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63429521     iterations=     9 aa     0.270861       -0.295871        0.690777    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89486131     iterations=     8 aa     0.234466         1.07974        -1.60177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20553054     iterations=    12 aa    -0.804560         1.97054       -0.279943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86934235     iterations=     9 aa     0.139353       -0.576847         2.22825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44079570     iterations=     9 aa     0.152478        -2.43703         1.01889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22023610     iterations=    10 aa     -1.37264         2.27049         1.41775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44079570     iterations=    12 aa     0.933953       -0.875217        -2.52473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68298294     iterations=     7 aa      2.01565        0.417823        -1.91393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04549551     iterations=    12 aa     -1.57944         2.78395       -0.174620E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21418991     iterations=    13 aa     -2.27554        -1.50689         1.15949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80066763     iterations=    12 aa      1.88542         2.27279        0.739569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68298294     iterations=     7 aa    -0.247589        -1.51040       -0.201665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22023610     iterations=    11 aa      2.13604        -1.35166        -1.29411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44079570     iterations=    13 aa     -2.24039       -0.356630       -0.529135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22023610     iterations=    13 aa     -1.91541         2.06736         1.51805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86934235     iterations=    10 aa     0.105196       -0.571033         2.12199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22023610     iterations=    12 aa     0.389660        -1.18832         2.16227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21418991     iterations=    23 aa     0.464489         2.49454       -0.924707    
guidesymopt> BEST orientation guidesym value     -20.89486131     for aa     0.2344663145         1.079740297        -1.601768523     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1960884     RMS=    0.7121740090E-02
guidesymcheck> mean and sd:         0.4134880476        0.3563400265 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3988744085        0.3386380345 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6674 E=    -121.198430112942     steps=   82 RMS= 0.61009E-02 Markov E=    -121.196088370744     t=      409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6675 E=    -120.724262515644     steps=   75 RMS= 0.58981E-02 Markov E=    -121.198430112942     t=      409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6676 E=    -120.472255452888     steps=  100 RMS= 0.78480E-02 Markov E=    -121.198430112942     t=      409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6677 E=    -120.491200287050     steps=  127 RMS= 0.52168E-02 Markov E=    -121.198430112942     t=      409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6678 E=    -121.195132431632     steps=   70 RMS= 0.77867E-02 Markov E=    -121.198430112942     t=      410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6679 E=    -120.737689013650     steps=   60 RMS= 0.76412E-02 Markov E=    -121.195132431632     t=      410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6680 E=    -120.639146291960     steps=  116 RMS= 0.57000E-02 Markov E=    -121.195132431632     t=      410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6681 E=    -119.890564187854     steps=  135 RMS= 0.73496E-02 Markov E=    -121.195132431632     t=      410.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6682 E=    -121.196633545704     steps=   84 RMS= 0.64138E-02 Markov E=    -121.195132431632     t=      410.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6683 E=    -121.217698343788     steps=   98 RMS= 0.72075E-02 Markov E=    -121.196633545704     t=      410.3
guidesymopt> initial guidesym value for identity orientation=    -19.87508216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93752012    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72046754     iterations=    17 aa     0.712974        -1.94386        -1.77558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11347193     iterations=    13 aa     -1.47932         1.79093       -0.821480E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72046754     iterations=    26 aa     -1.40091        0.540897       -0.661134    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93752012     iterations=    15 aa    -0.990858        -1.54647         3.25975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33299715     iterations=    10 aa     0.597594        0.704130        0.392070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33299715     iterations=    14 aa     -1.99871         1.78376        -1.29954    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93752012     iterations=    12 aa     0.350480         1.08033        -1.76870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04126706     iterations=    12 aa    -0.944291       -0.420916       -0.435308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33299715     iterations=    15 aa     0.912095        0.232560       -0.753561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94892156     iterations=    12 aa     0.876723         3.07824        0.762346E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69523120     iterations=    14 aa     0.683811         2.66814        0.412582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11347193     iterations=     9 aa     0.169603       -0.847950        -1.08087    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93752012     iterations=    13 aa     -1.10451        0.312661E-01     1.60748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94892156     iterations=     6 aa     0.706787E-01    0.684214E-01    -2.38885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09813200     iterations=    18 aa      1.13767       -0.185707         1.43627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.48008408     iterations=    10 aa      1.18671        -2.00212         1.88129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04126706     iterations=     7 aa     -1.09839        0.711751        -2.19570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11347193     iterations=     7 aa     -2.29298        0.642971        0.519379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04126706     iterations=    17 aa     -1.01639       -0.266560       -0.730793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62170921     iterations=    13 aa     -1.27421        0.407019       -0.716349    
guidesymopt> BEST orientation guidesym value     -20.93752012     for aa    -0.9908580020        -1.546470104         3.259750880     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2176983     RMS=    0.7207531126E-02
guidesymcheck> mean and sd:         0.3859951994        0.3319521361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4345980015        1.4345980015       -3.2574269724
guidesymcheck> mean and sd:         0.3889712829        0.3329483658 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6684 E=    -120.350287298385     steps=  122 RMS= 0.65532E-02 Markov E=    -121.217698343788     t=      410.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6685 E=    -121.215897237008     steps=   70 RMS= 0.78564E-02 Markov E=    -121.217698343788     t=      410.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6686 E=    -118.934525738199     steps=  116 RMS= 0.57390E-02 Markov E=    -121.215897237008     t=      410.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6687 E=    -119.205269930831     steps=  122 RMS= 0.66352E-02 Markov E=    -121.215897237008     t=      410.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6688 E=    -119.397172870405     steps=   69 RMS= 0.66295E-02 Markov E=    -121.215897237008     t=      410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6689 E=    -120.850297969533     steps=   97 RMS= 0.66535E-02 Markov E=    -121.215897237008     t=      410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6690 E=    -120.279384658896     steps=   60 RMS= 0.40222E-02 Markov E=    -121.215897237008     t=      410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6691 E=    -119.999970235074     steps=   51 RMS= 0.74787E-02 Markov E=    -121.215897237008     t=      410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6692 E=    -121.218241926575     steps=   64 RMS= 0.66608E-02 Markov E=    -121.215897237008     t=      410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6693 E=    -120.033168237877     steps=  122 RMS= 0.52885E-02 Markov E=    -121.218241926575     t=      410.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6694 E=    -119.694211632851     steps=  146 RMS= 0.63001E-02 Markov E=    -121.218241926575     t=      410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6695 E=    -121.217481307273     steps=  130 RMS= 0.63450E-02 Markov E=    -121.218241926575     t=      411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6696 E=    -120.953801032136     steps=   56 RMS= 0.66006E-02 Markov E=    -121.217481307273     t=      411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6697 E=    -120.935262086690     steps=   60 RMS= 0.72074E-02 Markov E=    -121.217481307273     t=      411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6698 E=    -121.195287611718     steps=   64 RMS= 0.66227E-02 Markov E=    -121.217481307273     t=      411.1
guidesymopt> initial guidesym value for identity orientation=    -19.92418333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96359639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67412411     iterations=     8 aa    -0.465084         1.56197        0.487628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.46302283     iterations=     8 aa    -0.112364        -1.45460        0.377751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82619169     iterations=     8 aa    -0.802356        -2.04540       -0.551975    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98200754     iterations=    15 aa    -0.203916         2.13368       -0.602623    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96359639     iterations=    20 aa     0.139126         1.07079        -1.45332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92625475     iterations=    18 aa      2.25596       -0.847061        -1.11254    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96359639     iterations=     7 aa     -1.02471        0.231874         1.24507    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96359639     iterations=    24 aa      1.47010        0.759477        -3.05871    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96359639     iterations=     9 aa    -0.613669        0.759707        0.222827E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92625475     iterations=     8 aa    -0.416805         2.39021         1.14078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67283670     iterations=    16 aa      1.45520        0.963646        0.843086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99395719     iterations=    11 aa     0.939856        0.479592         2.29494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92625475     iterations=    16 aa      1.70034         1.32611       -0.159989E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21234252     iterations=     9 aa     -2.28527       -0.315936       -0.583266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63757520     iterations=    11 aa     0.109572        -1.81972        0.153766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.34043388     iterations=    10 aa     -2.91109        0.296533        0.935560    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96359639     iterations=    21 aa    -0.173286         1.00002       -0.908903    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96359639     iterations=    18 aa      1.47449        0.756993        -3.06230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98200754     iterations=    14 aa     -2.37441       -0.549089         1.32585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67283670     iterations=     9 aa      1.61805        0.486179        0.409247    
guidesymopt> BEST orientation guidesym value     -20.96359639     for aa      1.470097114        0.7594769047        -3.058705653     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1952876     RMS=    0.6622668610E-02
guidesymcheck> mean and sd:         0.3897532639        0.3378817373 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3937259790        0.3456444805 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6699 E=    -121.216561808219     steps=  106 RMS= 0.70573E-02 Markov E=    -121.195287611718     t=      411.2
guidesymopt> initial guidesym value for identity orientation=    -19.90545210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96538103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.43460860     iterations=    13 aa     -1.45577        0.771036        0.736398E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66676541     iterations=    10 aa     0.700726         1.48508       -0.644821    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96538103     iterations=    25 aa     -1.18071       -0.725072         2.59268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.48098724     iterations=     8 aa     0.925947         1.18238       -0.483556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52979429     iterations=     8 aa    -0.451793        0.235132       -0.952338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24663651     iterations=    11 aa      1.00536       -0.245215        -1.67659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48098724     iterations=     7 aa     -1.62702         1.05166         2.06933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52815052     iterations=     9 aa      1.67402       -0.223564        -2.11379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82186001     iterations=     9 aa     -1.37433        0.112803         2.47384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72589516     iterations=     8 aa      1.53733       -0.808502       -0.772934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66676541     iterations=    13 aa      1.66609        0.862544        -1.59254    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96538103     iterations=    11 aa     -1.78704        -1.95242        -1.38627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82186001     iterations=    10 aa     0.901776        -1.96656        0.390499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03980068     iterations=     8 aa     0.181015       -0.845303        -1.09051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03297247     iterations=    10 aa     -2.26697        0.156902         1.02967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24663651     iterations=     9 aa     -1.10870        -1.98041        0.421064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04788496     iterations=     6 aa      1.00863        0.385313        -1.10078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64481444     iterations=    10 aa     0.266295        -1.81345        0.280024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24663651     iterations=    13 aa     -2.16179         1.46057        -1.21060    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24663651     iterations=    14 aa     0.950220       -0.780508        -2.46857    
guidesymopt> BEST orientation guidesym value     -20.96538103     for aa     -1.180708894       -0.7250720086         2.592682637     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2165618     RMS=    0.7057275757E-02
guidesymcheck> mean and sd:         0.3869832650        0.3320410982 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4351689497        1.4351689497       -3.2297486452
guidesymcheck> mean and sd:         0.3874235787        0.3308948174 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6700 E=    -120.059452675578     steps=   98 RMS= 0.77196E-02 Markov E=    -121.216561808219     t=      411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6701 E=    -120.917451215760     steps=  152 RMS= 0.77970E-02 Markov E=    -121.216561808219     t=      411.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6702 E=    -121.135723892549     steps=   69 RMS= 0.69916E-02 Markov E=    -121.216561808219     t=      411.4
guidesymopt> initial guidesym value for identity orientation=    -19.93036122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95253973    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19680178     iterations=    10 aa      1.89112         1.04796       -0.197063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81153242     iterations=    12 aa    -0.516303        0.328276        -2.23940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07285229     iterations=    32 aa    -0.241949        -1.09680        -1.64033    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19680178     iterations=    16 aa     -2.67070         1.58383         1.56198    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33030937     iterations=     9 aa     0.718256        0.554117       -0.269863    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.33030937     iterations=    11 aa      2.02569        -1.96797         1.37152    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66970799     iterations=     9 aa    -0.842864        0.518127        0.647182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19680178     iterations=     9 aa     0.389729         2.24253        0.808489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81153242     iterations=    14 aa    -0.515911       -0.223168E-02    -1.12944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33030937     iterations=    23 aa     0.777822        -2.38503         1.07673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19680178     iterations=    14 aa     0.702828         2.11745        0.650758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95253973     iterations=    12 aa    -0.918889E-02   -0.345886E-01     2.23822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33030937     iterations=    25 aa      1.05531       -0.405314        -2.14227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77520468     iterations=    14 aa     -1.39684         1.63138       -0.235976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.48758608     iterations=     8 aa      1.18115        -1.29779         1.12775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95253973     iterations=    12 aa    -0.143797E-01   -0.301734E-01     1.86814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33030937     iterations=    13 aa    -0.185157         1.02831         1.74618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.35922005     iterations=    14 aa      1.63158        0.555604         1.03191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07285229     iterations=    11 aa     -1.98487        0.946590        0.503412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19680178     iterations=    13 aa     0.833119        -1.17391         2.67438    
guidesymopt> BEST orientation guidesym value     -20.66970799     for aa    -0.8428642991        0.5181269033        0.6471821940     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1357239     RMS=    0.6991641838E-02
guidesymcheck> mean and sd:         0.4440170381        0.3512280598 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4533590757        0.3572007688 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6703 E=    -120.585743384144     steps=   58 RMS= 0.71941E-02 Markov E=    -121.135723892549     t=      411.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6704 E=    -121.023125217902     steps=  138 RMS= 0.52984E-02 Markov E=    -121.135723892549     t=      411.6
guidesymopt> initial guidesym value for identity orientation=    -19.98147167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59679609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80491771     iterations=     7 aa    -0.832052        0.548688        -1.68136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25747977     iterations=    11 aa      1.16245        0.162972         1.82734    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59679609     iterations=    16 aa     0.817724        -2.03910       -0.307732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63255825     iterations=    11 aa     0.738132        -1.50251        0.750850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19621862     iterations=     9 aa    -0.630418       -0.808497        0.414808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86973254     iterations=    11 aa     -1.35959        0.266576E-01     2.47287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71696917     iterations=    13 aa      1.58964        -1.14300        0.685782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61178607     iterations=     8 aa     0.980254         1.20297         1.19411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08379766     iterations=    17 aa     -2.55143         1.94601       -0.172787E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95013004     iterations=    22 aa     -1.76177         1.15363        0.210298E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35285875     iterations=    12 aa     0.285978         1.06960        -2.09245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20212958     iterations=    13 aa     -1.55748         1.57069        0.279971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25747977     iterations=    24 aa    -0.296602        -1.11528        -1.73474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25747977     iterations=    14 aa     0.875098E-01     2.26891       -0.831053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08379766     iterations=    10 aa      2.68342        -1.50430        0.309208E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08379766     iterations=     9 aa     -2.94854         1.25333       -0.433674E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25747977     iterations=    23 aa     0.322624       -0.967026       -0.688750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25747977     iterations=    13 aa     -2.15130        0.584451        0.692138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.38724871     iterations=     8 aa    -0.490180         2.55249        0.508122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80491771     iterations=    10 aa      2.20078       -0.915266       -0.730449    
guidesymopt> BEST orientation guidesym value     -20.59679609     for aa     0.8177241706        -2.039097548       -0.3077323509     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0231252     RMS=    0.5298426776E-02
guidesymcheck> mean and sd:         0.4769687120        0.4239681320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.2499309997        2.2499309997       -3.3186745427
guidesymcheck> mean and sd:         0.4858048717        0.4246823789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.0335682810        4.2834992807       -3.3186745427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6705 E=    -120.510146444371     steps=   95 RMS= 0.64906E-02 Markov E=    -121.023125217902     t=      411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6706 E=    -119.456480185204     steps=   94 RMS= 0.67014E-02 Markov E=    -121.023125217902     t=      411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6707 E=    -120.500223772839     steps=  144 RMS= 0.60824E-02 Markov E=    -121.023125217902     t=      411.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6708 E=    -119.657338912092     steps=  108 RMS= 0.66879E-02 Markov E=    -121.023125217902     t=      411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6709 E=    -119.941811310784     steps=   84 RMS= 0.58267E-02 Markov E=    -121.023125217902     t=      411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6710 E=    -119.385643739622     steps=   88 RMS= 0.54858E-02 Markov E=    -121.023125217902     t=      412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6711 E=    -120.873683203872     steps=   73 RMS= 0.72402E-02 Markov E=    -121.023125217902     t=      412.0
guidesymopt> initial guidesym value for identity orientation=    -19.77395463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36633538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36633538     iterations=    16 aa     0.103814         1.04994        -1.36385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28076450     iterations=    14 aa     0.847109         1.33232         3.20748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28076450     iterations=    18 aa     -2.27629        -1.42786         1.25801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15280197     iterations=    11 aa     -1.99181         2.03643         1.58897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80206468     iterations=     8 aa    -0.189659        0.482839        0.980774E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92247035     iterations=    22 aa     0.163043        0.200851E-01     1.97826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19740797     iterations=     7 aa     -2.31488         1.06055        -1.20301    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36633538     iterations=    15 aa    -0.601574        -2.28776       -0.975039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.57744605     iterations=    14 aa     -2.50207        -1.53151        0.405479E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15280197     iterations=    11 aa      2.00844        0.733635       -0.356564    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36633538     iterations=    18 aa     -1.18378       -0.673794         2.57475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.41256478     iterations=     8 aa    -0.269814        -1.89006        -1.68020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92247035     iterations=    10 aa     0.700213         2.97302       -0.170557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76270713     iterations=     9 aa     0.633626        0.863965        0.912010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28076450     iterations=    23 aa     0.157504        -3.62238         1.14340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28076450     iterations=    14 aa     -1.01109       -0.927415        -2.86935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.60446276     iterations=    13 aa      2.42602        0.719158        -1.84514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64722084     iterations=    11 aa    -0.577109        0.614808E-01    -1.73613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30359607     iterations=     9 aa      1.90130        -1.16482        0.193545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28076450     iterations=     9 aa     -2.09577        0.910012        0.422645    
guidesymopt> BEST orientation guidesym value     -20.36633538     for aa     -1.183778754       -0.6737940144         2.574753565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8736832     RMS=    0.7240178393E-02
guidesymcheck> mean and sd:         0.5268163748        0.3808777100 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5289372436        0.3933253555 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6712 E=    -119.453463412320     steps=   81 RMS= 0.62315E-02 Markov E=    -120.873683203872     t=      412.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6713 E=    -120.338851903369     steps=   50 RMS= 0.71874E-02 Markov E=    -120.873683203872     t=      412.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6714 E=    -120.913290850918     steps=  141 RMS= 0.57312E-02 Markov E=    -120.873683203872     t=      412.2
guidesymopt> initial guidesym value for identity orientation=    -19.72335737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36101660    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60219615     iterations=    14 aa      1.15819        0.823352        -2.84579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36101660     iterations=     8 aa    -0.906057E-01     2.37133       -0.813417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28515538     iterations=    12 aa     0.183892         2.31457        0.927155    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18621526     iterations=    13 aa    -0.722554E-02     1.07505         1.49341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67555420     iterations=    10 aa      1.66594       -0.220999         2.25779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18621526     iterations=     9 aa     -1.86009         2.11025        -1.47583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63224562     iterations=    12 aa     0.899364        -1.49886        -1.34902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28515538     iterations=    21 aa      2.05973        0.714750       -0.364561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36101660     iterations=    13 aa     0.993035        0.237355E-02     1.39621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18621526     iterations=    11 aa      1.94826        -1.99941         1.46556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.31515058     iterations=    12 aa     -1.66722        0.258479        -1.04727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42636107     iterations=    10 aa    -0.255153       -0.657057       -0.583505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36101660     iterations=     9 aa     -1.77124         1.36619        0.103589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63224562     iterations=    17 aa     -1.47614       -0.751402        0.962150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.59506284     iterations=    10 aa     0.152739        0.330142        0.279187    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60219615     iterations=    18 aa     -1.09421        -1.03231         2.99293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59506284     iterations=    12 aa     -2.25873         2.21417       -0.568091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.31515058     iterations=    23 aa     0.688115        -1.94923         2.00518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28515538     iterations=     6 aa     -1.08577        0.306145        -1.68181    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60219615     iterations=     8 aa     -1.13136       -0.328823         2.21113    
guidesymopt> BEST orientation guidesym value     -20.60219615     for aa     -1.131355565       -0.3288229148         2.211133858     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9132909     RMS=    0.5731223214E-02
guidesymcheck> mean and sd:         0.4366522297        0.3125992818 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367748873        0.3266808165 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6715 E=    -120.868177142797     steps=   79 RMS= 0.66044E-02 Markov E=    -120.913290850918     t=      412.3
guidesymopt> initial guidesym value for identity orientation=    -19.93351962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83082774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83082774     iterations=    10 aa     -1.16815       -0.554271         2.45139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72211239     iterations=     9 aa      2.51501        -1.70702        0.770625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47435641     iterations=    11 aa     -1.77124        -1.32880       -0.656830E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96953456     iterations=    11 aa     0.142953E-01   -0.449871E-01    -1.22691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47435641     iterations=    17 aa     0.661505        0.652170        0.139732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03621327     iterations=    10 aa     -1.00586         1.36836         1.17156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60221399     iterations=    11 aa    -0.688423        -1.00059        -2.10962    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83082774     iterations=    11 aa      2.41502        0.200460         1.05360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88402345     iterations=    10 aa     -1.78125         1.05294         1.28862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60221399     iterations=    17 aa     -2.43268        -1.07424         1.39279    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83082774     iterations=     8 aa      1.66741        -1.43316        0.235636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99289040     iterations=     9 aa      1.05380         1.06690         1.09467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47435641     iterations=     9 aa     -2.16228       -0.632345       -0.458151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47435641     iterations=    10 aa     -1.82780         2.12586        -1.40318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87493559     iterations=    21 aa     0.407623        0.379148        -2.09557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99289040     iterations=     8 aa    -0.671543         2.13015        -1.86248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58716360     iterations=    23 aa     -1.05717        0.732905E-01    -1.34695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47435641     iterations=    10 aa     0.896883        -1.10522        -2.84317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60221399     iterations=     9 aa     0.139106E-01    -1.02179        -1.01144    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83082774     iterations=    15 aa    -0.445304        -2.31009       -0.905628    
guidesymopt> BEST orientation guidesym value     -20.83082774     for aa      2.356762262         1.243103294         1.355987468     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8681771     RMS=    0.6604354869E-02
guidesymcheck> mean and sd:         0.4033935474        0.2800806069 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.4221396769        1.4221396769       -3.4534687907
guidesymcheck> mean and sd:         0.4222338584        0.2890963376 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6716 E=    -118.925264630453     steps=  118 RMS= 0.76975E-02 Markov E=    -120.868177142797     t=      412.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6717 E=    -120.390071257980     steps=   77 RMS= 0.69242E-02 Markov E=    -120.868177142797     t=      412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6718 E=    -119.721820406202     steps=  107 RMS= 0.72620E-02 Markov E=    -120.868177142797     t=      412.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6719 E=    -120.269887510107     steps=  128 RMS= 0.62967E-02 Markov E=    -120.868177142797     t=      412.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6720 E=    -119.351222153943     steps=  133 RMS= 0.65734E-02 Markov E=    -120.868177142797     t=      412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6721 E=    -120.271312291436     steps=   77 RMS= 0.74782E-02 Markov E=    -120.868177142797     t=      412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6722 E=    -120.001180853819     steps=   96 RMS= 0.77431E-02 Markov E=    -120.868177142797     t=      412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6723 E=    -119.647663485664     steps=  106 RMS= 0.74862E-02 Markov E=    -120.868177142797     t=      412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6724 E=    -120.529107992443     steps=   48 RMS= 0.76395E-02 Markov E=    -120.868177142797     t=      412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6725 E=    -119.555806647338     steps=   80 RMS= 0.50112E-02 Markov E=    -120.868177142797     t=      412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6726 E=    -120.129851459738     steps=   59 RMS= 0.49378E-02 Markov E=    -120.868177142797     t=      412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6727 E=    -120.909948516068     steps=  110 RMS= 0.76999E-02 Markov E=    -120.868177142797     t=      413.0
guidesymopt> initial guidesym value for identity orientation=    -20.15812464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17956277    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68841238     iterations=    13 aa    -0.791743         2.03210       -0.169962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68253685     iterations=    10 aa     -1.71002        -1.45190       -0.939899E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68253685     iterations=    10 aa     -2.35145       -0.428434E-01   -0.725494    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71543644     iterations=    13 aa      1.03918        -1.92587       -0.188665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66424811     iterations=    11 aa     0.705556        0.186665        -3.01137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09486992     iterations=    22 aa     -2.44928        0.932263        -2.29365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68841238     iterations=     8 aa     0.916320       -0.449899         1.08924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09486992     iterations=    13 aa     0.990448        -1.48179         1.03519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68841238     iterations=    18 aa     -2.07190        0.920811        0.702058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68841238     iterations=     9 aa     0.683047       -0.696553        0.469176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68841238     iterations=    17 aa      1.27764         2.08570        -1.12502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88094571     iterations=     8 aa     0.372068         1.75411         1.22437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68841238     iterations=    10 aa      1.26455        0.640433         2.70016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93649564     iterations=     9 aa     0.864461         1.66770       -0.757203    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75205912     iterations=    12 aa    -0.308371       -0.994680         1.09761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68253685     iterations=    15 aa     -2.38268        0.535915       -0.946430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09486992     iterations=     9 aa    -0.447068        -1.61597       -0.244581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82322967     iterations=     8 aa    -0.305133       -0.164163        -2.49063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88094571     iterations=     9 aa      1.34622        0.935134        0.985454E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75205912     iterations=    14 aa     0.403465E-01    -1.13087         1.70069    
guidesymopt> BEST orientation guidesym value     -20.75205912     for aa     0.4034645236E-01    -1.130874596         1.700691327     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9099485     RMS=    0.7699929557E-02
guidesymcheck> mean and sd:         0.4449545052        0.3081139625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4147043119        1.4147043119       -2.8213784401
guidesymcheck> mean and sd:         0.4597544220        0.3241604679 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6728 E=    -120.911571515989     steps=   86 RMS= 0.66914E-02 Markov E=    -120.909948516068     t=      413.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6729 E=    -120.260357478278     steps=  206 RMS= 0.79966E-02 Markov E=    -120.911571515989     t=      413.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6730 E=    -120.908144384943     steps=   64 RMS= 0.69426E-02 Markov E=    -120.911571515989     t=      413.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6731 E=    -120.901241187655     steps=   77 RMS= 0.77784E-02 Markov E=    -120.908144384943     t=      413.3
guidesymopt> initial guidesym value for identity orientation=    -20.20562592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21153680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14180051     iterations=    14 aa    -0.657117        -1.54989       -0.467183    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67705450     iterations=    25 aa    -0.453184         1.05896         2.23441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56824124     iterations=    22 aa      1.28557        -1.75937       -0.209969E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67705450     iterations=    12 aa    -0.441997        -2.28521        0.659640    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70934633     iterations=    13 aa      1.21344         1.80035        0.358649    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45045937     iterations=    10 aa      2.14342         1.06609        0.843111E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67705450     iterations=    13 aa    -0.737116        -2.17147        0.521629    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70934633     iterations=    15 aa      2.07993        -1.47186        -1.32283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96409124     iterations=     9 aa     -1.99926       -0.757495        0.672920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21153680     iterations=    29 aa     -1.93385         2.46411        0.200549E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99375426     iterations=     9 aa     -1.83434       -0.948448         2.57217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21153680     iterations=    16 aa     -1.91635         2.47763        0.199524E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14266056     iterations=    11 aa    -0.463103        -1.15374        -1.15429    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70934633     iterations=     8 aa      1.39588         1.64614        0.231944    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21153680     iterations=    23 aa      2.41624        -2.01756       -0.227188E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45045937     iterations=    13 aa    -0.258265         2.73824         1.04014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21153680     iterations=    12 aa     0.781390E-02   -0.154778E-01     1.50211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56824124     iterations=    10 aa     0.334507         1.06223        -1.74001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21153680     iterations=     9 aa    -0.850135E-02   -0.135059E-01   -0.556472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06201275     iterations=    12 aa      1.37050        0.362297        0.764169    
guidesymopt> BEST orientation guidesym value     -20.70934633     for aa      1.395879795         1.646135830        0.2319436467     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9012412     RMS=    0.7778381057E-02
guidesymcheck> mean and sd:         0.4702526299        0.3299684272 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4769090201        1.4769090201       -3.2620168169
guidesymcheck> mean and sd:         0.4557683949        0.3069872335 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6732 E=    -119.856392740837     steps=  104 RMS= 0.77505E-02 Markov E=    -120.901241187655     t=      413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6733 E=    -120.708442123535     steps=   73 RMS= 0.62040E-02 Markov E=    -120.901241187655     t=      413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6734 E=    -120.104924800022     steps=   62 RMS= 0.75578E-02 Markov E=    -120.901241187655     t=      413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6735 E=    -120.460162468383     steps=   72 RMS= 0.51615E-02 Markov E=    -120.901241187655     t=      413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6736 E=    -119.360780573519     steps=  128 RMS= 0.77750E-02 Markov E=    -120.901241187655     t=      413.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6737 E=    -120.911970593075     steps=   66 RMS= 0.52870E-02 Markov E=    -120.901241187655     t=      413.6
guidesymopt> initial guidesym value for identity orientation=    -20.24221564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59972575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59972575     iterations=    16 aa    -0.743907        0.613670        0.437516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24358454     iterations=     7 aa    -0.384226E-02    0.102497E-01    -2.20994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99685412     iterations=     8 aa     -2.06041        0.660036         1.61589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99685412     iterations=     8 aa     -1.86100       -0.254278        -2.34597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05464739     iterations=     7 aa     -2.10657        0.678564         1.26183    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71853775     iterations=    26 aa    -0.555130       -0.832606        0.547673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00817291     iterations=    14 aa    -0.825809         1.10088        0.451937    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71853775     iterations=    14 aa      2.09852        0.626503       -0.451999    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79072450     iterations=    10 aa     0.899292         2.20795       -0.946515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00817291     iterations=    13 aa     -1.67981        0.124026E-01     1.92428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71853775     iterations=    12 aa     -1.69129         2.16736         1.47821    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79072450     iterations=    10 aa     0.826513E-01   -0.965322       -0.778622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59972575     iterations=    14 aa     0.100324        -2.26545       -0.662839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71853775     iterations=    22 aa     0.753603E-01    -1.13794         1.72847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06844501     iterations=    13 aa     0.652459         2.40199        -2.02527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74830680     iterations=    10 aa     -1.16401        -1.94747        0.319492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95038212     iterations=    11 aa     -1.57526        0.916469       -0.969689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74830680     iterations=     8 aa    -0.585301        -2.25019        0.612444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74830680     iterations=    13 aa      1.88205        -2.11284         1.35382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74830680     iterations=    11 aa    -0.744350         1.03664         2.65094    
guidesymopt> BEST orientation guidesym value     -20.79072450     for aa     0.8265132267E-01   -0.9653218097       -0.7786219220     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9119706     RMS=    0.5287041725E-02
guidesymcheck> mean and sd:         0.4151910985        0.3107747999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3647198284        1.3647198284       -3.5071480280
guidesymcheck> mean and sd:         0.4663013108        0.4285945770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5565616066        3.3203268809       -3.1945721960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6738 E=    -119.856867638453     steps=   95 RMS= 0.63970E-02 Markov E=    -120.911970593075     t=      413.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6739 E=    -120.399597921968     steps=  133 RMS= 0.75793E-02 Markov E=    -120.911970593075     t=      413.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6740 E=    -120.771562038837     steps=   91 RMS= 0.54624E-02 Markov E=    -120.911970593075     t=      413.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6741 E=    -119.950088836327     steps=  167 RMS= 0.72930E-02 Markov E=    -120.911970593075     t=      413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6742 E=    -119.539061829753     steps=  102 RMS= 0.70015E-02 Markov E=    -120.911970593075     t=      414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6743 E=    -119.554042483254     steps=   90 RMS= 0.78338E-02 Markov E=    -120.911970593075     t=      414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6744 E=    -119.523579708981     steps=   85 RMS= 0.61561E-02 Markov E=    -120.911970593075     t=      414.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6745 E=    -120.849852866263     steps=   70 RMS= 0.75099E-02 Markov E=    -120.911970593075     t=      414.1
guidesymopt> initial guidesym value for identity orientation=    -20.26450997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72001314    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78651440     iterations=    17 aa    -0.871347       -0.482169       -0.282374    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91857554     iterations=    13 aa     0.767191        -2.45767         1.15022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12330614     iterations=    11 aa     -1.01242       -0.160047        -2.65660    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91857554     iterations=    17 aa     0.630546        0.639520        0.207444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78651440     iterations=    13 aa    -0.687399         2.39316         1.25162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08219149     iterations=    19 aa     0.126231         2.10803         2.58837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72001314     iterations=    13 aa      1.35860        -1.71293        0.662878E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72001314     iterations=    14 aa      2.21231         1.79203         1.47159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72001314     iterations=    11 aa    -0.838254        0.511080        0.757555    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72001314     iterations=    24 aa    -0.348518        -2.29309       -0.830350    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91857554     iterations=    13 aa     -1.12353        -1.97966        0.399243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12330614     iterations=     7 aa     -1.37733         2.06853        0.525369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99846228     iterations=     9 aa      1.25432         1.30696        0.873729    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91857554     iterations=    14 aa     -2.25943       -0.428376       -0.524078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08219149     iterations=    13 aa     0.245412        -1.69203        -1.99753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01119666     iterations=     5 aa     -1.32745       -0.885285        -1.68343    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96135076     iterations=     8 aa     -2.25820        0.639125        0.846379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98448032     iterations=    10 aa      1.16411        0.893759        0.796574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78651440     iterations=    25 aa    -0.501114       -0.884679        0.724481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12330614     iterations=     9 aa    -0.141793       -0.718713       -0.370840    
guidesymopt> BEST orientation guidesym value     -20.96135076     for aa     -2.258200345        0.6391251431        0.8463790836     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8498529     RMS=    0.7509931172E-02
guidesymcheck> mean and sd:         0.4299109212        0.3594714912 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5916007308        1.5916007308       -2.7598950681
guidesymcheck> mean and sd:         0.4001904074        0.3133628214 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6746 E=    -120.108627655300     steps=   85 RMS= 0.68641E-02 Markov E=    -120.849852866263     t=      414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6747 E=    -120.324034427431     steps=   93 RMS= 0.76071E-02 Markov E=    -120.849852866263     t=      414.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6748 E=    -118.865302816850     steps=  178 RMS= 0.61156E-02 Markov E=    -120.849852866263     t=      414.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6749 E=    -120.849493766438     steps=   53 RMS= 0.56348E-02 Markov E=    -120.849852866263     t=      414.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6750 E=    -119.611142485640     steps=   82 RMS= 0.79993E-02 Markov E=    -120.849493766438     t=      414.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6751 E=    -119.627056427339     steps=   87 RMS= 0.73990E-02 Markov E=    -120.849493766438     t=      414.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6752 E=    -120.844999530208     steps=   55 RMS= 0.73978E-02 Markov E=    -120.849493766438     t=      414.5
guidesymopt> initial guidesym value for identity orientation=    -20.24048941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24186255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14752099     iterations=    11 aa    -0.855951         1.30111         1.05281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97255605     iterations=     9 aa      1.37758       -0.546805       -0.893098    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98129597     iterations=    12 aa     0.147522       -0.942443       -0.639720    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14752099     iterations=    13 aa      1.43499        0.857939        -1.52131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69922059     iterations=    17 aa    -0.252094        0.940202       -0.640030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69922059     iterations=    10 aa     -1.19447       -0.659646         2.62201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03624056     iterations=     9 aa     -1.92568       -0.104969        -2.44009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77404289     iterations=    12 aa      1.75674         1.26848       -0.393873E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69922059     iterations=    17 aa     -2.42429        -1.48089        -1.46757    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98129597     iterations=     8 aa      2.17155         1.60458        -1.35256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83487286     iterations=    15 aa     -1.10098        0.999808         3.06697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69922059     iterations=    11 aa      2.18267       -0.679445        0.725219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69922059     iterations=    10 aa      1.84790        -1.22715        0.420921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69922059     iterations=    12 aa     0.670002         1.00292        -2.17049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14752099     iterations=     7 aa     0.700531         1.32806       -0.669760    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98129597     iterations=    23 aa    -0.396321         2.19327       -0.356997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83487286     iterations=    12 aa     0.345181E-01    -2.43095        0.913072    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98129597     iterations=    17 aa     0.968862       -0.326543         1.37045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83487286     iterations=     9 aa    -0.577983         1.08105         2.50785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02659896     iterations=     8 aa     0.397619         2.37671        -1.94661    
guidesymopt> BEST orientation guidesym value     -20.98129597     for aa    -0.3963210726         2.193265963       -0.3569971735     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8449995     RMS=    0.7397811580E-02
guidesymcheck> mean and sd:         0.4257328790        0.3554760720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6443250945        1.6443250945       -2.7538135889
guidesymcheck> mean and sd:         0.3960962281        0.3072972656 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6753 E=    -120.892244058231     steps=   60 RMS= 0.59973E-02 Markov E=    -120.844999530208     t=      414.6
guidesymopt> initial guidesym value for identity orientation=    -20.22393966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22652092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13120523     iterations=     8 aa     -1.07470        -1.41000       -0.853112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56319865     iterations=    15 aa     0.349492         1.04154        -1.74835    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82855915     iterations=     8 aa    -0.639749E-01     1.01620         1.73728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40003898     iterations=     6 aa    -0.183716       -0.879200         1.86453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56319865     iterations=    12 aa     -3.21497       -0.479983        -1.47701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88603297     iterations=    10 aa    -0.832613        -1.30630         1.29578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22652092     iterations=    12 aa     0.156354E-01    0.807273E-02    -1.80752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88260128     iterations=    12 aa     -1.61512         1.33330         1.58689    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82855915     iterations=    11 aa     -1.29013        -1.87365        0.289209    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82855915     iterations=    13 aa     -1.64096         2.41385        -1.37299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56319865     iterations=    10 aa      1.57831         2.76403         1.49289    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82855915     iterations=    13 aa     0.422935        0.799540        0.725333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56319865     iterations=    12 aa    -0.665744E-01    -2.29187       -0.723530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22652092     iterations=    13 aa      2.58888        -1.76879        0.220038E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82855915     iterations=    18 aa    -0.631610E-01    -2.42047        0.859263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56319865     iterations=    10 aa    -0.626600        0.713932        0.161817    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82855915     iterations=    12 aa    -0.132384        -2.40654        0.833244    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82855915     iterations=    18 aa    -0.179326         1.03991         1.93215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13120523     iterations=     9 aa      1.09046         1.10338        -1.14181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56319865     iterations=    16 aa    -0.920899        -2.25525        -1.06617    
guidesymopt> BEST orientation guidesym value     -20.82855915     for aa    -0.6397493902E-01     1.016199046         1.737275182     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8922441     RMS=    0.5997343377E-02
guidesymcheck> mean and sd:         0.4192244773        0.3077033265 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4572530743        0.3730539379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7138544723        2.9544466441       -3.3956782984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6754 E=    -119.935736117751     steps=   61 RMS= 0.72389E-02 Markov E=    -120.892244058231     t=      414.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6755 E=    -119.430249737497     steps=   88 RMS= 0.78202E-02 Markov E=    -120.892244058231     t=      414.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6756 E=    -120.610316982866     steps=   97 RMS= 0.43903E-02 Markov E=    -120.892244058231     t=      414.8
guidesymopt> initial guidesym value for identity orientation=    -20.25152424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26836374    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72722168     iterations=    14 aa     0.415250         2.25009        0.791380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53629599     iterations=    10 aa      2.43679        0.958746         1.29733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53629599     iterations=    11 aa     -1.14976       -0.244122         2.11317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05508237     iterations=    16 aa      1.22693        -1.22324         1.26678    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84627431     iterations=    10 aa    -0.373414        -2.34209        0.691131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22955413     iterations=    18 aa      1.27464         2.16963       -0.509987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26836374     iterations=    12 aa    -0.567341         3.09057        0.600988E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05508237     iterations=    11 aa      1.18098         1.20317        -1.13917    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84627431     iterations=    14 aa     -1.93039        -1.20718       -0.187622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53629599     iterations=    12 aa      2.45598        0.383713         1.13529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81287395     iterations=    12 aa     -2.23457        0.680946        0.811356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05508237     iterations=    20 aa     0.259844E-01    -1.57753        0.883170E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82418023     iterations=     6 aa     0.125210         1.83163        0.318225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26836374     iterations=    14 aa    -0.377612E-01   -0.620430E-02    0.251213E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01971726     iterations=    20 aa    -0.856110        0.465926         2.45406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05508237     iterations=    12 aa     0.304375        -1.55932        0.364029    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84627431     iterations=    17 aa     -2.41920        0.469737       -0.919097    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84627431     iterations=    10 aa     0.851945        0.279234       -0.784864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04333893     iterations=    11 aa      2.35603        0.916117        0.375260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00194915     iterations=    11 aa    -0.973660         1.65030       -0.966969    
guidesymopt> BEST orientation guidesym value     -20.84627431     for aa    -0.3734135762        -2.342086588        0.6911312751     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6103170     RMS=    0.4390275363E-02
guidesymcheck> mean and sd:         0.4572821120        0.3596044551 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4224213850        0.3034168808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4469344262        2.4494735345       -3.8207053502
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6757 E=    -120.041625821536     steps=   97 RMS= 0.73801E-02 Markov E=    -120.610316982866     t=      414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6758 E=    -120.111996229740     steps=  109 RMS= 0.78354E-02 Markov E=    -120.610316982866     t=      414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6759 E=    -119.959964349294     steps=   77 RMS= 0.69088E-02 Markov E=    -120.610316982866     t=      415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6760 E=    -120.610161951704     steps=   88 RMS= 0.75943E-02 Markov E=    -120.610316982866     t=      415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6761 E=    -120.610247776819     steps=   93 RMS= 0.72054E-02 Markov E=    -120.610161951704     t=      415.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6762 E=    -120.609908204159     steps=   64 RMS= 0.78836E-02 Markov E=    -120.610247776819     t=      415.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6763 E=    -120.609829583100     steps=  108 RMS= 0.78998E-02 Markov E=    -120.609908204159     t=      415.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6764 E=    -120.928288803332     steps=   81 RMS= 0.51924E-02 Markov E=    -120.609829583100     t=      415.3
guidesymopt> initial guidesym value for identity orientation=    -20.56085426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56964158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01695916     iterations=     8 aa    -0.504329        -2.29262        0.640997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97789851     iterations=    11 aa    -0.932646        -2.24447        -1.10045    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01695916     iterations=     9 aa      1.15979        -2.37894         1.19634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97789851     iterations=    19 aa      1.06806        -1.89991       -0.154440    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01695916     iterations=    11 aa     0.951186       -0.796667        -2.61153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90713173     iterations=    21 aa      2.04387         1.69215        -1.32084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97789851     iterations=     8 aa      1.90654        -1.11840        0.443642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97789851     iterations=    13 aa     0.245227         1.06328        -1.59575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23821827     iterations=    12 aa     0.401261E-01     1.44126        0.833693E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73494087     iterations=     9 aa    -0.928342       -0.338731       -0.661475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97789851     iterations=    12 aa      1.15631        -1.84469       -0.100052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56964158     iterations=     7 aa      2.62854         1.68660       -0.147579E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56964158     iterations=     7 aa    -0.800415        -3.05855       -0.876666E-02
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01695916     iterations=    11 aa     0.844951        -1.13789        -2.99795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90713173     iterations=    12 aa     -2.16108        0.834441        0.764687    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01695916     iterations=    16 aa     0.989352       -0.167633        -1.67442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73494087     iterations=    14 aa     -1.05603        0.344459E-01    -1.35788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19051076     iterations=    10 aa     0.373365         2.36337        -1.90095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12092642     iterations=     8 aa     -1.39637        -1.16445        0.848344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19051076     iterations=    12 aa     -1.63339        0.773378       -0.309468    
guidesymopt> BEST orientation guidesym value     -21.01695916     for aa     0.9511861918       -0.7966667289        -2.611527903     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9282888     RMS=    0.5192403847E-02
guidesymcheck> mean and sd:         0.4139235869        0.3005969270 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4279270289        0.3473450150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7877294618        2.9114553601       -3.2871405720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6765 E=    -119.747034290636     steps=  112 RMS= 0.66416E-02 Markov E=    -120.928288803332     t=      415.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6766 E=    -119.483941829846     steps=   90 RMS= 0.75345E-02 Markov E=    -120.928288803332     t=      415.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6767 E=    -120.209796932567     steps=   54 RMS= 0.60163E-02 Markov E=    -120.928288803332     t=      415.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6768 E=    -119.845364622259     steps=  128 RMS= 0.72226E-02 Markov E=    -120.928288803332     t=      415.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6769 E=    -119.826731666984     steps=   62 RMS= 0.79463E-02 Markov E=    -120.928288803332     t=      415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6770 E=    -119.561003102914     steps=  131 RMS= 0.65803E-02 Markov E=    -120.928288803332     t=      415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6771 E=    -120.617423241683     steps=  115 RMS= 0.65274E-02 Markov E=    -120.928288803332     t=      415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6772 E=    -120.570106758652     steps=   59 RMS= 0.61270E-02 Markov E=    -120.928288803332     t=      415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6773 E=    -119.395259912797     steps=   98 RMS= 0.64585E-02 Markov E=    -120.928288803332     t=      415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6774 E=    -120.927649278364     steps=   59 RMS= 0.55348E-02 Markov E=    -120.928288803332     t=      415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6775 E=    -120.331142893860     steps=  114 RMS= 0.52626E-02 Markov E=    -120.927649278364     t=      415.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6776 E=    -120.811814764941     steps=  137 RMS= 0.62584E-02 Markov E=    -120.927649278364     t=      416.0
guidesymopt> initial guidesym value for identity orientation=    -20.59784037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61745120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21838901     iterations=    10 aa     0.885738         2.25680        -2.00608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85764308     iterations=    11 aa    -0.951053        0.807827        -2.50733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17008947     iterations=    19 aa    -0.157625        -1.69144        0.254215E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09218837     iterations=    13 aa     0.948284        0.759452       -0.771843    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85764308     iterations=    11 aa    -0.958756       -0.776249E-01    -1.10467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61745120     iterations=     9 aa     0.251643E-01   -0.159937E-01   -0.527076    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06982471     iterations=     9 aa    -0.578165        0.790276       -0.182904E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06982471     iterations=    10 aa     0.112591         1.06346        -1.36367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05754403     iterations=    20 aa     0.783578        0.475537       -0.412044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61745120     iterations=    10 aa      3.00484        0.995400       -0.272001E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82073712     iterations=    13 aa    -0.399969       -0.998061        -1.62021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82073712     iterations=    12 aa     -1.52668         1.59506        0.291242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82073712     iterations=    15 aa    -0.887793E-02   -0.988896       -0.944635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05754403     iterations=    16 aa     0.689666        0.593656       -0.104816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09218837     iterations=    12 aa     0.582365         1.02700       -0.105187    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06982471     iterations=    16 aa     0.770476         1.02456        -2.30910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05754403     iterations=     7 aa    -0.528718        -2.24428        0.610600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16545536     iterations=     9 aa    -0.618515        -1.29346       -0.454447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85764308     iterations=    14 aa      1.77428         1.35508       -0.266896E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20598833     iterations=    15 aa      2.29546        -1.05784        -1.87671    
guidesymopt> BEST orientation guidesym value     -21.06982471     for aa     0.1125906865         1.063464113        -1.363665075     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8118148     RMS=    0.6258413250E-02
guidesymcheck> mean and sd:         0.4212187051        0.3529549146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0859439775        2.0859439775       -3.0064501529
guidesymcheck> mean and sd:         0.4444660807        0.3518738327 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6777 E=    -120.419849961104     steps=   75 RMS= 0.57072E-02 Markov E=    -120.811814764941     t=      416.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6778 E=    -120.531584881260     steps=  114 RMS= 0.60592E-02 Markov E=    -120.811814764941     t=      416.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6779 E=    -119.902298831140     steps=   96 RMS= 0.68701E-02 Markov E=    -120.811814764941     t=      416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6780 E=    -119.418035213724     steps=  106 RMS= 0.77926E-02 Markov E=    -120.811814764941     t=      416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6781 E=    -120.801243764216     steps=   53 RMS= 0.74359E-02 Markov E=    -120.811814764941     t=      416.3
guidesymopt> initial guidesym value for identity orientation=    -20.54894440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56747128    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05858911     iterations=    13 aa     0.894647        0.292207       -0.843098    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05858911     iterations=    19 aa    -0.320604         1.05942         2.00840    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58305319     iterations=     8 aa    -0.105303       -0.817270        -1.45581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09219844     iterations=     6 aa    -0.462834         1.85260        0.319179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12412617     iterations=     9 aa    -0.736806E-01    -1.80963         2.03597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56747128     iterations=    14 aa     0.241734E-01   -0.140753E-01   -0.505413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85307449     iterations=    14 aa    -0.625011       -0.666235        0.267844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14275964     iterations=     7 aa     0.240829       -0.344446         3.05789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85307449     iterations=    11 aa    -0.269540       -0.928581         1.13953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85307449     iterations=    20 aa    -0.106133        -1.00097         1.46326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24756049     iterations=    14 aa     -1.14640         1.43083       -0.751857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32994367     iterations=     7 aa     -1.09635        -1.46861         1.15635    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05858911     iterations=    10 aa     0.865310        0.348300       -0.719191    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05858911     iterations=    12 aa      1.04972       -0.406776        -2.08797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89838117     iterations=     8 aa    -0.716106E-01    -3.05710        0.686058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81890024     iterations=    15 aa    -0.179860        -1.01641        -1.25042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20499814     iterations=    11 aa     0.439278         1.39109       -0.324190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21159079     iterations=    20 aa     -1.45446       -0.289369        -1.62160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14710050     iterations=     8 aa    -0.963825        -1.85828       -0.838770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25835341     iterations=    14 aa     -1.70083         1.68703        -1.01983    
guidesymopt> BEST orientation guidesym value     -21.05858911     for aa     0.8653095012        0.3482995745       -0.7191908946     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8012438     RMS=    0.7435855994E-02
guidesymcheck> mean and sd:         0.4491437193        0.3857251260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7472704217        1.7472704217       -3.3681316789
guidesymcheck> mean and sd:         0.4192467005        0.3604303471 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.6399340218        3.3872044435       -3.3681316789
      15        1.7891798178        2.0329973038       -3.6225901633
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6782 E=     -120.2143476620 steps=   77 RMS= 0.68898E-02                               t=      416.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6783 E=     -120.7812720543 steps=  132 RMS= 0.77836E-02                               t=      416.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6784 E=    -120.843873774381     steps=   81 RMS= 0.74849E-02 Markov E=    -120.801243764216     t=      416.5
guidesymopt> initial guidesym value for identity orientation=    -20.28974598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11646882    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21352545     iterations=    15 aa     -1.56153        0.851149       -0.989510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00337578     iterations=     7 aa      1.76926        0.595934        -1.91291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95415670     iterations=     8 aa     -1.70422        -1.26035        -1.68210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17804014     iterations=    11 aa      2.58458        0.563116E-01    0.592499E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62062819     iterations=    12 aa      2.38611       -0.392862       -0.874224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48801793     iterations=    13 aa      2.03326         1.92717         1.52879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48801793     iterations=     6 aa    -0.794388        0.618280        0.371028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62062819     iterations=    11 aa    -0.997625        0.260975        -1.75992    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11646882     iterations=    16 aa     -2.26154       -0.410974       -0.637867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07362742     iterations=    10 aa     0.699184        -1.95251         1.32248    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11646882     iterations=    11 aa     0.306978        0.904584        0.872918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62062819     iterations=    12 aa     0.870322         2.13312        0.514830    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11646882     iterations=    16 aa    -0.795418         1.04095         2.61756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30636860     iterations=     9 aa    -0.888681        -3.03037        0.434592E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67755481     iterations=    11 aa      1.33031         2.09205        -1.08862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67755481     iterations=    11 aa     0.785440       -0.551084        0.843880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01539710     iterations=     7 aa     0.342031         2.82498         1.22230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59399437     iterations=    12 aa      2.32540       -0.217442        -1.12755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30636860     iterations=    20 aa     0.306589E-01   -0.128072E-01    0.869626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59399437     iterations=    10 aa     -1.09927       -0.236386        -1.24754    
guidesymopt> BEST orientation guidesym value     -21.11646882     for aa     -2.261539257       -0.4109738123       -0.6378665030     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8438738     RMS=    0.7484878968E-02
guidesymcheck> mean and sd:         0.4155817135        0.3152560745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.3633554090        1.3633554090       -3.6133342022
guidesymcheck> mean and sd:         0.4550208185        0.4312285044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5928538918        2.9419607518       -3.0337967043
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6785 E=    -120.932592099277     steps=   78 RMS= 0.66353E-02 Markov E=    -120.843873774381     t=      416.6
guidesymopt> initial guidesym value for identity orientation=    -20.05676283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83720201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44061620     iterations=    18 aa      2.36869        -1.13405        -1.15628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72641426     iterations=    10 aa     -1.36559         1.94806        0.659500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47771447     iterations=    18 aa     -1.73654         1.25533        0.174651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26502664     iterations=    10 aa     0.436720         1.10927        -2.44760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17540241     iterations=     9 aa      1.43946        -1.86298       -0.538844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81757477     iterations=    12 aa     0.637205         1.04210       -0.882452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08341243     iterations=     9 aa     -1.06073       -0.875376        -1.21889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26502664     iterations=    25 aa    -0.934215        0.226116E-01     1.08565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18503418     iterations=     8 aa      2.08378       -0.572325        0.793276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26502664     iterations=    17 aa    -0.667305        0.584341       -0.208894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26502664     iterations=    13 aa    -0.359473        0.859633        -1.05647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44061620     iterations=    15 aa     -1.24073         2.32842         1.16946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26502664     iterations=    19 aa     0.735117        -2.23152       -0.669701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26502664     iterations=    15 aa    -0.127499        0.981852        -1.54751    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83720201     iterations=    10 aa    -0.649683         1.10824         2.37410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47771447     iterations=    14 aa      1.06351       -0.135891         1.17900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44061620     iterations=    19 aa     0.795451       -0.963122         2.67104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02087575     iterations=    15 aa     -1.69726         2.17314        -2.06184    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83720201     iterations=    14 aa    -0.781629        -2.07559        0.484897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24674780     iterations=    13 aa     0.594275         1.02274        -2.31440    
guidesymopt> BEST orientation guidesym value     -20.83720201     for aa     0.5433262767E-01     1.051408439         1.352201001     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9325921     RMS=    0.6635292283E-02
guidesymcheck> mean and sd:         0.4482903442        0.3505887749 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453554472        0.3509782656 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6786 E=    -120.449177389803     steps=  112 RMS= 0.61816E-02 Markov E=    -120.932592099277     t=      416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6787 E=    -120.578984290897     steps=   81 RMS= 0.69000E-02 Markov E=    -120.932592099277     t=      416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6788 E=    -120.895056603334     steps=   79 RMS= 0.75110E-02 Markov E=    -120.932592099277     t=      416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6789 E=    -120.933878866602     steps=   65 RMS= 0.67349E-02 Markov E=    -120.932592099277     t=      416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6790 E=    -120.841551376161     steps=   84 RMS= 0.72979E-02 Markov E=    -120.933878866602     t=      416.9
guidesymopt> initial guidesym value for identity orientation=    -20.07671392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98563379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73657818     iterations=     8 aa    -0.625647         1.08019        0.935424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05894633     iterations=    14 aa     -1.01671         1.69941        0.963797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42355230     iterations=    12 aa    -0.305845        0.973467       -0.963098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42355230     iterations=    10 aa      2.06495         1.67226         1.39669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90292329     iterations=     6 aa      1.67399        -1.94934       -0.492954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42355230     iterations=    12 aa     -1.60574        -2.16162        -1.42390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07143749     iterations=    17 aa     -1.28034        -1.36569        -1.34869    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98563379     iterations=    24 aa      1.13411       -0.323009        -1.94150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42355230     iterations=    17 aa      1.03229         1.07915        -2.80881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25357560     iterations=    11 aa      2.23907        0.908581        0.752109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47005308     iterations=    16 aa    -0.837677         2.04638       -0.485154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06942919     iterations=    16 aa    -0.415832        -1.08471        0.436461E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35355837     iterations=    10 aa     -1.59645         2.15500         1.21206    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98563379     iterations=     9 aa    -0.872388        -2.01061        0.418646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74953830     iterations=     8 aa     0.101554        -1.38045         2.38158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17280003     iterations=     6 aa     0.292172         3.16481       -0.820821E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06942919     iterations=     9 aa      1.44304         1.41650       -0.548623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09419054     iterations=     9 aa      1.37684       -0.392970        0.162497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06942919     iterations=    10 aa    -0.245411        -1.13987        0.276846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35355837     iterations=    15 aa      1.61498         1.59961       -0.994381E-01
guidesymopt> BEST orientation guidesym value     -20.98563379     for aa      1.134108159       -0.3230090921        -1.941495663     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8415514     RMS=    0.7297945686E-02
guidesymcheck> mean and sd:         0.4356383181        0.3580661345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5271737663        1.5271737663       -3.5817920625
guidesymcheck> mean and sd:         0.4174566919        0.3329732019 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6791 E=    -119.182943355724     steps=  179 RMS= 0.63591E-02 Markov E=    -120.841551376161     t=      417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6792 E=    -119.716725551830     steps=  106 RMS= 0.71391E-02 Markov E=    -120.841551376161     t=      417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6793 E=    -120.866423227290     steps=   84 RMS= 0.35898E-02 Markov E=    -120.841551376161     t=      417.1
guidesymopt> initial guidesym value for identity orientation=    -20.10764736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95727541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79818186     iterations=     7 aa     0.332665E-01    -1.72107         1.23440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95396491     iterations=     7 aa      1.59687         2.28910       -0.779588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94159887     iterations=     7 aa      1.17841        -1.38753         1.19492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34469164     iterations=     5 aa    -0.825771        0.295773        0.589055E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95727541     iterations=    14 aa     0.509646        0.818785        0.400179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89552113     iterations=    21 aa      1.57400        -2.09435       -0.666786E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32390692     iterations=    11 aa      2.76668        -1.54776        0.151162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45078473     iterations=    12 aa      2.43214       -0.360176       -0.878200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84457641     iterations=    19 aa     -1.29604        0.130520         2.11954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09039504     iterations=    15 aa    -0.821718        -1.58089       -0.914687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05056851     iterations=    10 aa     -1.49699       -0.831289        0.379169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97553139     iterations=     7 aa    -0.477670        -1.19600       -0.666072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81013158     iterations=     8 aa      2.18815        -1.33905       -0.654542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01686049     iterations=     6 aa      1.44547        0.482589         1.06064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52846942     iterations=     7 aa     0.562829        -2.13688       -0.620174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41036561     iterations=    12 aa     -2.32160       -0.260791        0.907811    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95727541     iterations=     9 aa     -2.34137        0.712926E-01   -0.894931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82140905     iterations=    12 aa     0.196362E-01   -0.583357         2.66710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52846942     iterations=    10 aa     -1.12062       -0.772924         2.44836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18680353     iterations=    13 aa     -1.11076        0.638483        0.744473    
guidesymopt> BEST orientation guidesym value     -20.95727541     for aa     0.5096459852        0.8187853441        0.4001788058     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8664232     RMS=    0.3589809350E-02
guidesymcheck> mean and sd:         0.4090767486        0.3286958897 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4008191299        0.3117663248 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3447243117        1.4205067683       -2.7669829903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6794 E=    -120.865640566304     steps=  136 RMS= 0.75919E-02 Markov E=    -120.866423227290     t=      417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6795 E=    -120.475609420229     steps=   69 RMS= 0.72153E-02 Markov E=    -120.865640566304     t=      417.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6796 E=    -120.865451117579     steps=   53 RMS= 0.70676E-02 Markov E=    -120.865640566304     t=      417.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6797 E=    -120.443690226535     steps=   85 RMS= 0.61332E-02 Markov E=    -120.865451117579     t=      417.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6798 E=    -119.947423817974     steps=   66 RMS= 0.76190E-02 Markov E=    -120.865451117579     t=      417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6799 E=    -119.603084133410     steps=   78 RMS= 0.61302E-02 Markov E=    -120.865451117579     t=      417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6800 E=    -120.596485217667     steps=   68 RMS= 0.79613E-02 Markov E=    -120.865451117579     t=      417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6801 E=    -120.865997403191     steps=   47 RMS= 0.54446E-02 Markov E=    -120.865451117579     t=      417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6802 E=    -120.966776151847     steps=  122 RMS= 0.56933E-02 Markov E=    -120.865997403191     t=      417.6
guidesymopt> initial guidesym value for identity orientation=    -19.97931677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93784352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86237516     iterations=    10 aa      1.72859         1.30346        0.410375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86237516     iterations=    11 aa      1.82902        -1.49756        -1.07881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17464986     iterations=     8 aa     -1.40464         1.59072       -0.323264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31189462     iterations=     8 aa     -1.11014       -0.575772E-01     1.44448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71147452     iterations=    16 aa     -1.65915        0.164793         2.42074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37393547     iterations=    15 aa     0.680224       -0.945667         2.57848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91667626     iterations=    10 aa     -1.76374        -2.40969        -1.01250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99798603     iterations=    16 aa     0.574826         1.80979         1.97547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31189462     iterations=    10 aa      2.08339       -0.644921        0.515819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83782294     iterations=     7 aa     0.958487       -0.165266       -0.390831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01962858     iterations=    11 aa     -2.06427        0.282576         2.07622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95545161     iterations=    18 aa    -0.830904        0.737397        -1.06926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31189462     iterations=    14 aa     -1.12706       -0.157007         1.59823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09116903     iterations=     9 aa    -0.412590E-02    0.120067        0.274840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37393547     iterations=    14 aa      1.98195         1.20102       -0.255013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37393547     iterations=    14 aa     0.499915       -0.966151         2.32171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82845126     iterations=    10 aa      1.35077       -0.927315       -0.301071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99798603     iterations=    11 aa     0.490221        -1.81935        -1.94844    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14615210     iterations=    14 aa     0.298051E-01     1.61158         1.85202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14615210     iterations=     9 aa     -1.53136         1.55117        -1.60748    
guidesymopt> BEST orientation guidesym value     -20.93784352     for aa     -2.334890201        0.8821057552        -1.181866412     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9667762     RMS=    0.5693336865E-02
guidesymcheck> mean and sd:         0.3902252702        0.2990323342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5246595327        1.5246595327       -2.7969122445
guidesymcheck> mean and sd:         0.4123580836        0.3195300879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4456071128        1.8644250222       -3.6670058234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6803 E=    -120.632403517112     steps=   94 RMS= 0.72498E-02 Markov E=    -120.966776151847     t=      417.6
guidesymopt> initial guidesym value for identity orientation=    -19.92850970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65133150    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94572078     iterations=     8 aa      1.26109        0.916141         1.05530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90898912     iterations=     8 aa     -1.78585       -0.370962        0.869421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25674494     iterations=    10 aa    -0.778672         2.15111       -0.476009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10013096     iterations=    20 aa    -0.211662        0.994356       -0.999975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10013096     iterations=    13 aa     -1.04551        0.108995         1.30292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82029773     iterations=     7 aa      2.16302        0.144730        0.795733E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82427014     iterations=     8 aa     -1.47318        -1.16043        0.315904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25674494     iterations=    12 aa     -2.18318        0.698104        0.498044    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10013096     iterations=    10 aa     -1.13477       -0.533242         2.26100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82029773     iterations=     6 aa    -0.669387        0.894941        -1.68520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25674494     iterations=    11 aa     0.342990       -0.856761       -0.768196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15789801     iterations=    12 aa     0.852609         1.32801        -1.23387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74451898     iterations=    15 aa     -1.07336         1.22655         1.35892    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65133150     iterations=     9 aa      1.14551       -0.695534        -2.42951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25674494     iterations=    17 aa     -1.66188         1.50734        0.437522E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68111816     iterations=     8 aa     -1.51525        -2.56317        0.771753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77603646     iterations=     7 aa      1.32808        0.730890        -1.85089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82427014     iterations=    12 aa      1.31127       -0.529895        -1.39474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15976169     iterations=    21 aa    -0.988165       -0.353404        -1.54959    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65133150     iterations=    13 aa     0.621537        -2.31434         1.09977    
guidesymopt> BEST orientation guidesym value     -20.65133150     for aa      1.145509077       -0.6955343300        -2.429513944     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6324035     RMS=    0.7249773530E-02
guidesymcheck> mean and sd:         0.4516282685        0.3461195655 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4499160536        0.3712115453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7059013803        2.5864434952       -3.4560897175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6804 E=    -120.041917431767     steps=  115 RMS= 0.78120E-02 Markov E=    -120.632403517112     t=      417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6805 E=    -120.630831941090     steps=   80 RMS= 0.66523E-02 Markov E=    -120.632403517112     t=      417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6806 E=    -120.124337641783     steps=   72 RMS= 0.61571E-02 Markov E=    -120.630831941090     t=      417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6807 E=    -119.136944242920     steps=   83 RMS= 0.54893E-02 Markov E=    -120.630831941090     t=      417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6808 E=    -119.689207479724     steps=   90 RMS= 0.76972E-02 Markov E=    -120.630831941090     t=      417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6809 E=    -120.842560688387     steps=   62 RMS= 0.71472E-02 Markov E=    -120.630831941090     t=      418.0
guidesymopt> initial guidesym value for identity orientation=    -19.81172055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95481808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.04569756     iterations=    10 aa      1.54504        -1.01246         1.18913    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27785574     iterations=    16 aa      1.01355        0.490980         2.15796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83584370     iterations=    12 aa    -0.609315         2.05194         1.38455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93707237     iterations=    16 aa     -1.16295         1.41701        -1.34934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18680883     iterations=    17 aa      1.61446         2.50239         1.55509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94233132     iterations=    25 aa     -3.14086        0.231336       -0.282146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69770630     iterations=    21 aa     -1.73021       -0.789517         1.09209    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83695831     iterations=     7 aa      1.96561       -0.263993E-01    -2.15586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77600774     iterations=    15 aa    -0.115702        -2.07082         1.40587    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59969482     iterations=     8 aa      1.92442        -1.55410        0.648534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80016009     iterations=     7 aa     0.723628         1.93155         1.51565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85004742     iterations=    10 aa    -0.741921       -0.211715         1.94539    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51023018     iterations=    11 aa      1.78692        -2.37316        -1.30939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74317638     iterations=     8 aa    -0.302863         1.27053        -2.26632    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51023018     iterations=    21 aa    -0.916367       -0.201172E-01    -1.40990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18680883     iterations=    22 aa    -0.560424        0.814975       -0.299654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27785574     iterations=    15 aa     -1.11716         1.97377       -0.354798    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51023018     iterations=    15 aa     0.357871       -0.975897         2.13213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83584370     iterations=    12 aa    -0.954986       -0.848781       -0.127231    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51023018     iterations=    13 aa    -0.964455        0.272393        -1.95584    
guidesymopt> BEST orientation guidesym value     -20.51023018     for aa     0.3578709695       -0.9758970531         2.132133739     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8425607     RMS=    0.7147184171E-02
guidesymcheck> mean and sd:         0.4440834008        0.3279668211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5824680893        1.5824680893       -3.3505436328
guidesymcheck> mean and sd:         0.4243098385        0.2903508678 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6810 E=    -120.924571856999     steps=   82 RMS= 0.35960E-02 Markov E=    -120.842560688387     t=      418.1
guidesymopt> initial guidesym value for identity orientation=    -19.88964512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87402041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11546256     iterations=     6 aa     -1.31092        0.124705         1.61153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11546256     iterations=    12 aa    -0.935911        0.715960        0.644964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80704391     iterations=    10 aa      1.41323        0.420430         1.16813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79118443     iterations=    13 aa     -2.02744        0.401728         2.28150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57749786     iterations=    29 aa    -0.625119       -0.540115       -0.571394E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90235934     iterations=     9 aa    -0.249201         2.49563         1.49713    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87402041     iterations=     9 aa     -1.13648        0.979041         2.85339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80704391     iterations=    10 aa     -1.11378         1.44878       -0.715931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25695284     iterations=    10 aa     0.812405       -0.326852        0.676536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75133920     iterations=    13 aa      2.67570       -0.237814       -0.219213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57749786     iterations=    25 aa      1.94769         1.26353       -0.169518    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87402041     iterations=     8 aa     -2.06314       -0.814103       -0.493470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72845298     iterations=    10 aa     0.659427        -1.41965        -2.28286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99212305     iterations=    16 aa     -1.51184        -1.12474         1.02407    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87402041     iterations=    14 aa     -1.31591        -1.73444        0.123710    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87402041     iterations=    15 aa      2.44798        -1.61639         1.51726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90975128     iterations=     9 aa     -1.31579        -2.53118       -0.934195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04921964     iterations=    10 aa      1.99462        0.405544        -2.31757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91566857     iterations=    10 aa     -1.71664        0.865819         2.36810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01473519     iterations=     9 aa     0.144362        0.144778        0.728835    
guidesymopt> BEST orientation guidesym value     -20.87402041     for aa     -2.063142224       -0.8141033039       -0.4934698455     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9245719     RMS=    0.3595996163E-02
guidesymcheck> mean and sd:         0.4094969038        0.3496653166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5265074957        1.5265074957       -2.5706558753
guidesymcheck> mean and sd:         0.4116300636        0.3403321107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6811 E=    -120.551506354469     steps=   65 RMS= 0.76339E-02 Markov E=    -120.924571856999     t=      418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6812 E=    -120.548645870036     steps=   81 RMS= 0.72611E-02 Markov E=    -120.924571856999     t=      418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6813 E=    -119.417217799381     steps=   67 RMS= 0.73570E-02 Markov E=    -120.924571856999     t=      418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6814 E=    -120.210946424244     steps=   90 RMS= 0.74965E-02 Markov E=    -120.924571856999     t=      418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6815 E=    -119.649975685084     steps=  102 RMS= 0.59096E-02 Markov E=    -120.924571856999     t=      418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6816 E=    -120.433631585127     steps=   84 RMS= 0.72485E-02 Markov E=    -120.924571856999     t=      418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6817 E=    -120.705969675420     steps=   72 RMS= 0.62832E-02 Markov E=    -120.924571856999     t=      418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6818 E=    -120.922973033712     steps=   55 RMS= 0.67394E-02 Markov E=    -120.924571856999     t=      418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6819 E=    -119.535449102678     steps=   77 RMS= 0.74744E-02 Markov E=    -120.922973033712     t=      418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6820 E=    -120.552086729567     steps=   62 RMS= 0.70897E-02 Markov E=    -120.922973033712     t=      418.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6821 E=    -120.913892404391     steps=  105 RMS= 0.72247E-02 Markov E=    -120.922973033712     t=      418.6
guidesymopt> initial guidesym value for identity orientation=    -19.83788922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03801890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68308713     iterations=    13 aa      1.94352        0.627338        -1.65834    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93187703     iterations=     6 aa     0.679428        -2.11419        -1.81724    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56854368     iterations=     6 aa      1.49479         1.77619        0.935449E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10976534     iterations=    13 aa     -1.30797        -1.37226        -1.34514    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84761656     iterations=     7 aa    -0.925104         1.61052       -0.940356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13566986     iterations=    12 aa      2.07545       -0.833084        0.600667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14002854     iterations=    13 aa     -1.39829       -0.517722E-01     2.04085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84761656     iterations=     9 aa     0.220254        -1.60855        -1.69089    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56854368     iterations=    15 aa     0.410496       -0.958246         2.22682    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56854368     iterations=    23 aa    -0.838230       -0.200510        -1.02329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14002854     iterations=    18 aa     -1.35777        0.579621E-01     1.90959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89080610     iterations=     8 aa      1.34218       -0.594562        -1.43683    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28160176     iterations=    15 aa     -1.08089       -0.255772        -1.37093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14002854     iterations=     9 aa      1.09275        -1.69719        0.174632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03801890     iterations=     5 aa     0.151765       -0.202423        -2.62360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93187703     iterations=    10 aa     -1.37438        0.351445       -0.578418    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16645408     iterations=    14 aa     0.264522         1.19221        -1.81889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98154086     iterations=     6 aa      1.20545       -0.960575        -1.07727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86974581     iterations=    13 aa    -0.976553       -0.554907        0.387886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82596559     iterations=    19 aa     -1.48197        -2.45949       -0.960310    
guidesymopt> BEST orientation guidesym value     -20.56854368     for aa     0.4104957982       -0.9582457498         2.226818958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9138924     RMS=    0.7224680956E-02
guidesymcheck> mean and sd:         0.4506867909        0.3483460093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6486342657        1.6486342657       -3.2535794869
guidesymcheck> mean and sd:         0.4190983634        0.2751321494 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6822 E=    -120.502599226872     steps=   72 RMS= 0.60099E-02 Markov E=    -120.913892404391     t=      418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6823 E=    -120.075018320758     steps=  136 RMS= 0.79035E-02 Markov E=    -120.913892404391     t=      418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6824 E=    -119.049836479527     steps=  116 RMS= 0.73394E-02 Markov E=    -120.913892404391     t=      418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6825 E=    -120.927030248084     steps=   83 RMS= 0.72824E-02 Markov E=    -120.913892404391     t=      418.9
guidesymopt> initial guidesym value for identity orientation=    -19.88008852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17295205    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41105137     iterations=    14 aa    -0.640845        -1.06792        -2.33485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01307516     iterations=    11 aa      2.15158       -0.362527       -0.140356    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77832978     iterations=     7 aa     0.395788       -0.932413         2.24069    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77832978     iterations=    11 aa    -0.922562        0.413092        -2.23162    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81942283     iterations=     7 aa    -0.869955E-01     1.15242         1.52384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41501793     iterations=    21 aa    -0.115790        -2.26521       -0.953992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11703871     iterations=    10 aa    -0.245311E-01     2.34140        -2.10999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77832978     iterations=    20 aa     -3.46113        0.320683         1.11476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87768111     iterations=    14 aa    -0.557836        0.519639         1.14180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36448781     iterations=    14 aa    -0.741008        0.604658        0.478036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76553778     iterations=     8 aa     -1.09306         2.04205        -1.54214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76248889     iterations=     5 aa    -0.557793         2.76240        -1.28833    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76553778     iterations=     7 aa     -1.09318        -1.78222         1.09610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41105137     iterations=     6 aa     -2.29016        -1.25280         1.29673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02151803     iterations=    11 aa    -0.683765       -0.926027         1.15305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95723026     iterations=     7 aa    -0.830522         1.33268         1.44232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05685930     iterations=     8 aa    -0.696694        -1.06304       -0.878343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96306683     iterations=     9 aa    -0.988577         1.20616       -0.874800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36448781     iterations=    14 aa    -0.185381        0.957385       -0.804886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82608857     iterations=    10 aa     0.117820        0.576370         2.17832    
guidesymopt> BEST orientation guidesym value     -20.81942283     for aa    -0.8699549544E-01     1.152423174         1.523837873     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9270302     RMS=    0.7282404965E-02
guidesymcheck> mean and sd:         0.3981055755        0.2608757798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3939972956        0.2539264711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6826 E=    -120.926289305014     steps=   67 RMS= 0.79027E-02 Markov E=    -120.927030248084     t=      419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6827 E=    -120.947044222108     steps=   81 RMS= 0.78248E-02 Markov E=    -120.926289305014     t=      419.0
guidesymopt> initial guidesym value for identity orientation=    -19.87062176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81120029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44869698     iterations=    15 aa     0.991261        -1.75244        0.477338E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81120029     iterations=    11 aa      1.20419       -0.395927        -1.99410    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81120029     iterations=     9 aa     0.746889        0.722069       -0.583347E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74337055     iterations=    14 aa     -2.56161        0.870874       -0.370020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09526086     iterations=     5 aa     -1.48570         1.56247        -1.68073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09526086     iterations=    11 aa     -1.80951        0.539879        -1.03071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37811134     iterations=    11 aa     0.491645       -0.824196       -0.412842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14685813     iterations=     9 aa      1.34274        -1.44907        -1.19187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09526086     iterations=    10 aa     -1.46378         1.60203        -1.70261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44869698     iterations=    11 aa    -0.216897         1.12194       -0.509942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36542002     iterations=    11 aa     0.159963         1.01294        -1.44917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73891408     iterations=    16 aa      1.79243         1.49934       -0.840712E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81120029     iterations=    13 aa    -0.563795        -2.08729        0.599498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86552457     iterations=     6 aa     0.119782        0.719246       -0.738521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39007706     iterations=    18 aa     -1.15610       -0.843980         2.50160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10551584     iterations=     7 aa    -0.326923         1.42750        0.803041E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68089963     iterations=     6 aa      1.92088       -0.196376        -1.54199    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81120029     iterations=     8 aa     0.538540        0.898129        0.417678    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81120029     iterations=    10 aa     -2.21908       -0.169577       -0.843106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73891408     iterations=    15 aa      2.49514       -0.523083       -0.907645    
guidesymopt> BEST orientation guidesym value     -20.81120029     for aa     0.7468892678        0.7220692582       -0.5833471690E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9470442     RMS=    0.7824778557E-02
guidesymcheck> mean and sd:         0.3954385194        0.2553182929 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.1879202868        1.1879202868       -3.2568451616
guidesymcheck> mean and sd:         0.3978804165        0.2529696904 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6828 E=    -120.395555063769     steps=   73 RMS= 0.57590E-02 Markov E=    -120.947044222108     t=      419.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6829 E=    -120.723506893949     steps=   97 RMS= 0.67257E-02 Markov E=    -120.947044222108     t=      419.1
guidesymopt> initial guidesym value for identity orientation=    -19.90283724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86596461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19102204     iterations=     7 aa     0.532356        -1.57437        0.225832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15177678     iterations=     8 aa    -0.832423       -0.432342        0.712001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70104784     iterations=    11 aa    -0.427891       -0.711005        0.465377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19547651     iterations=     8 aa      1.90989         2.63085       -0.217147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19102204     iterations=    15 aa      2.32753        0.661564         2.20850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43575327     iterations=    24 aa      1.73483         2.21402        -1.33742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10074107     iterations=     6 aa     -1.81622         1.77134        0.303487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89727563     iterations=    19 aa     0.156370       -0.511354         1.33108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41440581     iterations=     8 aa    -0.236992        -2.33221       -0.787852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19547651     iterations=    19 aa     -2.11205        -2.13213        0.171401    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86596461     iterations=    16 aa      1.06791        0.269872        -1.02232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19102204     iterations=     7 aa     0.743651         1.39489        -1.06635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83000969     iterations=     9 aa     -2.17488        0.123762        -1.77292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15177678     iterations=     9 aa      1.36777         1.96925        0.902757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82866548     iterations=    16 aa     0.303463        0.556646         2.37625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41440581     iterations=     7 aa      2.40992       -0.412770E-01    0.948042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16565480     iterations=     8 aa      1.21789       -0.890246       -0.996946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42341861     iterations=    12 aa     0.918572         1.08988        -2.04937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23275655     iterations=     7 aa     0.810810         1.90765         1.53768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02359978     iterations=    10 aa      1.57356        -1.76114        -1.30230    
guidesymopt> BEST orientation guidesym value     -20.86596461     for aa      1.109007844        0.1698719982        -1.192867355     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7235069     RMS=    0.6725701795E-02
guidesymcheck> mean and sd:         0.4067177630        0.2744194059 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4054973258        0.2709552682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6830 E=    -120.822143047848     steps=   89 RMS= 0.52082E-02 Markov E=    -120.723506893949     t=      419.2
guidesymopt> initial guidesym value for identity orientation=    -19.94941076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22414399    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77911679     iterations=    14 aa     -1.61711         2.46510        -1.65659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22414399     iterations=    12 aa     -2.90418       -0.665059        0.452019E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94421739     iterations=    12 aa      1.60638         1.03647        -1.41272    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77911679     iterations=    13 aa     -2.25180         1.03085        -1.36067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21461623     iterations=    11 aa     0.262818        -1.95944        -2.19010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94355206     iterations=     9 aa     -1.46503        -1.09691       -0.864321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54274555     iterations=    23 aa     -1.22360        0.383559        -2.29874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46824401     iterations=    13 aa      1.00446        -1.98815       -0.184674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64058891     iterations=    18 aa     0.967318         2.15230        0.367993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08016824     iterations=    10 aa     0.651389       -0.267454         1.38305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64058891     iterations=    10 aa      2.45115        0.691254E-01   -0.717229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46824401     iterations=    16 aa    -0.911992        0.334492         1.07950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47684608     iterations=     8 aa     0.406419E-03     1.13299        -1.45095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13362005     iterations=    10 aa    -0.770940E-01    -1.21257        -2.30092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08016824     iterations=    16 aa    -0.397451E-01     2.53353       -0.367055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80099212     iterations=     9 aa    -0.560624         2.74246        -1.29079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19378878     iterations=    10 aa      1.31573       -0.823905        -1.69988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94355206     iterations=    11 aa      1.21103        -1.56887         1.38408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41159914     iterations=    15 aa    -0.778482        0.288613        0.717815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41159914     iterations=    23 aa    -0.891808       -0.684339         2.57485    
guidesymopt> BEST orientation guidesym value     -20.77911679     for aa     -1.617109827         2.465095405        -1.656594810     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8221430     RMS=    0.5208162980E-02
guidesymcheck> mean and sd:         0.4305917991        0.2924000214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4438788609        0.3180773553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5093481359        1.9294762171       -3.3438877881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6831 E=    -120.286424083291     steps=   60 RMS= 0.76512E-02 Markov E=    -120.822143047848     t=      419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6832 E=    -120.329479550516     steps=   82 RMS= 0.74791E-02 Markov E=    -120.822143047848     t=      419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6833 E=    -119.815616717115     steps=   99 RMS= 0.67493E-02 Markov E=    -120.822143047848     t=      419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6834 E=    -119.591640238219     steps=   70 RMS= 0.70945E-02 Markov E=    -120.822143047848     t=      419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6835 E=    -120.754253725922     steps=   74 RMS= 0.75578E-02 Markov E=    -120.822143047848     t=      419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6836 E=    -119.916208652669     steps=   81 RMS= 0.49104E-02 Markov E=    -120.822143047848     t=      419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6837 E=    -119.372744919751     steps=   79 RMS= 0.71988E-02 Markov E=    -120.822143047848     t=      419.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6838 E=    -120.821725865942     steps=   63 RMS= 0.68106E-02 Markov E=    -120.822143047848     t=      419.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6839 E=    -119.155232520441     steps=   88 RMS= 0.72863E-02 Markov E=    -120.821725865942     t=      419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6840 E=    -120.194880579385     steps=   78 RMS= 0.78733E-02 Markov E=    -120.821725865942     t=      419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6841 E=    -119.818806222705     steps=   86 RMS= 0.63390E-02 Markov E=    -120.821725865942     t=      419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6842 E=    -120.085688363330     steps=   87 RMS= 0.64886E-02 Markov E=    -120.821725865942     t=      419.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6843 E=    -120.449161301543     steps=  101 RMS= 0.61769E-02 Markov E=    -120.821725865942     t=      419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6844 E=    -120.154576036023     steps=  128 RMS= 0.69182E-02 Markov E=    -120.821725865942     t=      419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6845 E=    -120.828588453131     steps=   73 RMS= 0.53544E-02 Markov E=    -120.821725865942     t=      420.0
guidesymopt> initial guidesym value for identity orientation=    -19.96255305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21908285    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78029802     iterations=     9 aa    -0.969689        -1.85937        0.304914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75002209     iterations=     9 aa     -1.40833         1.56626         1.83824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12341042     iterations=    13 aa      1.97336         1.07920        0.464628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77649083     iterations=    10 aa      2.13696        -1.60783        0.874977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93933275     iterations=     6 aa      1.26096        -1.01939         1.49045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42694463     iterations=    15 aa      1.57405        -1.63001       -0.336978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66495456     iterations=    12 aa     -1.71268         2.23439         1.20389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12341042     iterations=    11 aa      2.18839       -0.393996       -0.283080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77649083     iterations=    12 aa    -0.850708        0.400203         2.43563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66495456     iterations=    26 aa     0.457819         2.37064        0.607173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66495456     iterations=    19 aa      1.25221         1.98072        0.251124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21891949     iterations=    16 aa     -1.67585        0.268697       -0.230367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77649083     iterations=    11 aa      1.69481        -1.95572        0.733172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21908285     iterations=    10 aa    -0.101136E-01   -0.252292        -3.19794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18003535     iterations=    15 aa      1.05434         1.15388         1.60757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09730014     iterations=     6 aa    -0.175595        0.543926E-01     2.24389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18003535     iterations=    12 aa      1.35376       -0.110914        0.111174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18003535     iterations=    10 aa      1.05850         1.14700         1.59989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21908285     iterations=     9 aa    -0.565164         3.05067       -0.240424    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78029802     iterations=    10 aa     -2.08874       -0.553285       -0.693111    
guidesymopt> BEST orientation guidesym value     -20.78029802     for aa    -0.9696893338        -1.859365153        0.3049136801     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8285885     RMS=    0.5354351128E-02
guidesymcheck> mean and sd:         0.4377312503        0.3158380169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5651280331        1.5651280331       -3.4604222055
guidesymcheck> mean and sd:         0.4396948507        0.3151235016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4063080799        1.7972167962       -3.3170993025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6846 E=    -120.188786403720     steps=  153 RMS= 0.70358E-02 Markov E=    -120.828588453131     t=      420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6847 E=    -119.996324517188     steps=  155 RMS= 0.74718E-02 Markov E=    -120.828588453131     t=      420.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6848 E=    -120.821359823531     steps=  101 RMS= 0.66837E-02 Markov E=    -120.828588453131     t=      420.3
guidesymopt> initial guidesym value for identity orientation=    -19.98000421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23327817    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79877028     iterations=    15 aa     0.785635        0.715170       -0.172719    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79877028     iterations=    13 aa      1.85623        -1.90248         1.55611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57214282     iterations=    15 aa     -1.06452        0.479630        -2.56745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13985614     iterations=    11 aa     0.618326         1.16401         2.55924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50140627     iterations=    13 aa     0.620602         1.18416        -2.28190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31134768     iterations=    12 aa     -1.41006        -1.27791        -1.46839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48216950     iterations=     9 aa     0.269530       -0.947563        -1.00772    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79877028     iterations=    13 aa      1.19632       -0.981497        -2.63502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31134768     iterations=    15 aa    -0.927973        -1.51952        -1.07239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43526576     iterations=    11 aa      1.88224       -0.926597        0.787735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50140627     iterations=    11 aa     -1.03046        0.273963        0.924128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55837278     iterations=    14 aa    -0.403559E-01    -1.03250         1.01766    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79877028     iterations=    16 aa     0.738453        0.761966       -0.595323E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55837278     iterations=     9 aa     -1.11788       -0.803288E-01    -1.64210    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79877028     iterations=    18 aa      1.02273        -2.18981         1.30729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20627364     iterations=     8 aa      1.35874        0.213063E-01    0.289391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00513652     iterations=     9 aa     0.470330        -1.85527        0.352264    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79877028     iterations=    14 aa     -1.54896        -1.39276       -0.123956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25716369     iterations=     6 aa     -1.46754       -0.970859        0.865100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12242021     iterations=    15 aa     0.566089E-01     2.72906         1.37025    
guidesymopt> BEST orientation guidesym value     -20.79877028     for aa      1.196324799       -0.9814967867        -2.635016216     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8213598     RMS=    0.6683680754E-02
guidesymcheck> mean and sd:         0.4391297547        0.3088536342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3988572686        1.3988572686       -3.3533151868
guidesymcheck> mean and sd:         0.4442929471        0.3157813406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5775512169        2.7148985456       -3.5787478221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6849 E=    -121.028139719080     steps=   85 RMS= 0.62051E-02 Markov E=    -120.821359823531     t=      420.3
guidesymopt> initial guidesym value for identity orientation=    -20.01451579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53828546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90507756     iterations=    16 aa     -1.15200        -1.85691        0.251763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66582498     iterations=     9 aa      1.81213        0.198296        -1.29929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82154032     iterations=     7 aa     -1.85837        0.462259       -0.960266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38946140     iterations=    21 aa      2.32554        0.155137        -1.02292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38946140     iterations=    10 aa      1.23427       -0.856353         2.71849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38946140     iterations=    10 aa    -0.623833E-01    -1.05237        0.959658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09193086     iterations=    17 aa    -0.941681        -2.92553       -0.258853E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38946140     iterations=    11 aa    -0.893792       -0.534174       -0.812799    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90507756     iterations=    10 aa     -2.30777         1.02344        -1.24167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09193086     iterations=     9 aa    -0.909213E-01    0.299200E-01     2.64261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00952421     iterations=    12 aa      1.76902        -1.61803       -0.839952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33168826     iterations=    10 aa    -0.902843        0.526901        0.422347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53828546     iterations=    25 aa    -0.279171       -0.829860        0.933674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91384006     iterations=    11 aa      1.56189        0.357487        -2.22157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33168826     iterations=    11 aa     0.729275         1.19257        -2.39610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33168826     iterations=    10 aa     -1.17826       -0.268010         1.76478    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90507756     iterations=    10 aa     -2.15356         1.57543        -1.38706    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90507756     iterations=     9 aa     -2.18272         1.49536        -1.36851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33168826     iterations=    10 aa    -0.932177        0.482375        0.514354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04162849     iterations=    18 aa    -0.344426        0.649073       -0.927995    
guidesymopt> BEST orientation guidesym value     -20.90507756     for aa     -2.153561247         1.575426583        -1.387056444     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0281397     RMS=    0.6205127963E-02
guidesymcheck> mean and sd:         0.3975557252        0.3153702874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3908835285        0.3057833999 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6850 E=    -120.417922243309     steps=   80 RMS= 0.65117E-02 Markov E=    -121.028139719080     t=      420.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6851 E=    -120.106030899545     steps=  165 RMS= 0.71635E-02 Markov E=    -121.028139719080     t=      420.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6852 E=    -120.361084923835     steps=   88 RMS= 0.78392E-02 Markov E=    -121.028139719080     t=      420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6853 E=    -121.029105496485     steps=   65 RMS= 0.65069E-02 Markov E=    -121.028139719080     t=      420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6854 E=    -121.102338432158     steps=   55 RMS= 0.75984E-02 Markov E=    -121.029105496485     t=      420.6
guidesymopt> initial guidesym value for identity orientation=    -19.76696068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05107920    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12798319     iterations=     7 aa    -0.768504        0.890763        0.305488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07470289     iterations=     6 aa     -1.37236        -1.14820         1.02486    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08925207     iterations=    11 aa     0.595595         1.01561        -2.11352    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36910206     iterations=    16 aa      1.70603         1.59060       -0.359453E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61834510     iterations=    11 aa    -0.582532       -0.137700        -1.97479    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36910206     iterations=    26 aa    -0.864380       -0.100688        -1.26232    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36910206     iterations=     9 aa    -0.580902       -0.563637       -0.303633E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06542540     iterations=    12 aa     0.383435         2.52140       -0.660225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94002030     iterations=    12 aa      2.08669        0.250002       -0.848832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70901139     iterations=    10 aa    -0.109744        -2.05471        -1.89063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05107920     iterations=    14 aa    -0.513042       -0.903114         1.37830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08925207     iterations=    18 aa     0.988464        0.912619        -2.61426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86737532     iterations=    19 aa    -0.283421        -3.10675        0.193697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08925207     iterations=    11 aa     -1.16851       -0.657369         2.60325    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75813013     iterations=    10 aa     -2.11079       -0.705987       -0.499995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20415491     iterations=    12 aa     -1.21706         1.93480       -0.313045    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75813013     iterations=    11 aa      1.00078        -1.07154        -2.81274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00030797     iterations=    18 aa    -0.318474       -0.968494        0.444280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86737532     iterations=    10 aa     -3.01250       -0.156700        0.284771E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78915131     iterations=    11 aa    -0.364320         2.13496        0.407784    
guidesymopt> BEST orientation guidesym value     -20.75813013     for aa     -2.110788138       -0.7059871529       -0.4999948965     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1023384     RMS=    0.7598397570E-02
guidesymcheck> mean and sd:         0.3786074513        0.2867554490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.2753675341        1.2753675341       -2.7035604471
guidesymcheck> mean and sd:         0.3978562637        0.3063234516 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6855 E=    -120.508971423148     steps=   74 RMS= 0.69892E-02 Markov E=    -121.102338432158     t=      420.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6856 E=    -118.841485750918     steps=   92 RMS= 0.70847E-02 Markov E=    -121.102338432158     t=      420.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6857 E=    -121.102534321486     steps=   55 RMS= 0.76943E-02 Markov E=    -121.102338432158     t=      420.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6858 E=    -121.102993903887     steps=   87 RMS= 0.56898E-02 Markov E=    -121.102534321486     t=      420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6859 E=    -121.103194002083     steps=   68 RMS= 0.58749E-02 Markov E=    -121.102993903887     t=      420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6860 E=    -121.093421022644     steps=   81 RMS= 0.75007E-02 Markov E=    -121.103194002083     t=      421.0
guidesymopt> initial guidesym value for identity orientation=    -19.68648020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66979413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03702428     iterations=     7 aa     -1.27468        -1.40440        -1.30772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89888510     iterations=    15 aa     0.667441        -3.07013        0.256581    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66979413     iterations=    20 aa    -0.237773         1.12429         1.82900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02776695     iterations=     8 aa    -0.427065        -2.05775       -0.895563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10822248     iterations=     9 aa    -0.761580        -1.09437        -2.45707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74139274     iterations=    17 aa     -1.17752        0.986499       -0.586408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86764315     iterations=    11 aa      1.37765        -2.03072        -1.02812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16361447     iterations=     9 aa    -0.313244E-01     2.42855       -0.863637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54922735     iterations=     9 aa    -0.949568        0.343991        -2.14340    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66979413     iterations=    10 aa      1.08851       -0.802477        -2.51099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54922735     iterations=    13 aa    -0.735482E-01     2.46826        0.761088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86766582     iterations=     7 aa      1.22513        -2.31148        -1.37489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03702428     iterations=     7 aa     0.275148         1.43948       -0.585176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83505814     iterations=     9 aa    -0.836631         1.66640        -1.02883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02776695     iterations=     9 aa      1.96871       -0.735199        0.895269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73008083     iterations=    10 aa      1.42938       -0.833759         1.76254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02776695     iterations=    11 aa      2.33611        0.998204         1.65405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89888510     iterations=     7 aa     -2.26769        -1.96541        0.131645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10822248     iterations=    13 aa     -2.33348       -0.142143        0.947054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83505814     iterations=     5 aa     0.494103        -1.47428        -1.40222    
guidesymopt> BEST orientation guidesym value     -20.66979413     for aa    -0.2377729057         1.124287558         1.828999762     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0934210     RMS=    0.7500691818E-02
guidesymcheck> mean and sd:         0.4114378956        0.3222949860 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3846884065        0.2894800664 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6861 E=    -120.132741805701     steps=   95 RMS= 0.69202E-02 Markov E=    -121.093421022644     t=      421.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6862 E=    -119.811190337114     steps=  123 RMS= 0.78273E-02 Markov E=    -121.093421022644     t=      421.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6863 E=    -121.101007762968     steps=   92 RMS= 0.70181E-02 Markov E=    -121.093421022644     t=      421.2
guidesymopt> initial guidesym value for identity orientation=    -19.71388685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66942184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63613222     iterations=     8 aa      1.85860       -0.524528        -2.43993    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00166559     iterations=    13 aa     -1.48737       -0.906394        0.812913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16141460     iterations=    15 aa    -0.866799         2.14299       -0.508307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16141460     iterations=    23 aa     -1.81653         1.34526        0.687175E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79364624     iterations=     8 aa     -2.12675       -0.746717        -1.60221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56559505     iterations=     8 aa    -0.164046       -0.840846         1.09438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16141460     iterations=     8 aa      1.97940         2.09733        -1.35932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00166559     iterations=     8 aa      1.15308         1.09690         1.21359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09180742     iterations=     8 aa     -1.15879       -0.364453         2.22547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00166559     iterations=     7 aa     0.674002         1.66247         1.84275    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66942184     iterations=    15 aa      1.44422        -2.18109         1.38571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04787802     iterations=    10 aa     -1.44585       -0.266468         2.17068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09180742     iterations=     5 aa    -0.848524        0.480419        0.753557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16141460     iterations=     9 aa     -2.34516        0.152611        0.659754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74418051     iterations=     6 aa      1.65966        0.340363E-01    0.534079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06035166     iterations=     7 aa      1.86022        0.587695        -2.20218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09180742     iterations=    10 aa     -1.09179       -0.995447E-02     1.70592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85748476     iterations=     7 aa     -1.22236         2.17041        -1.79872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09180742     iterations=    11 aa      2.36615       -0.114971        0.935130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16141460     iterations=    12 aa     -2.02765        -1.85152         1.28542    
guidesymopt> BEST orientation guidesym value     -20.66942184     for aa      1.444220967        -2.181090525         1.385713013     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1010078     RMS=    0.7018118216E-02
guidesymcheck> mean and sd:         0.3863559321        0.2787965680 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4095181417        0.3104537875 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6864 E=    -121.103017845695     steps=   62 RMS= 0.56755E-02 Markov E=    -121.101007762968     t=      421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6865 E=    -119.015895936503     steps=   90 RMS= 0.59301E-02 Markov E=    -121.103017845695     t=      421.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6866 E=    -121.101796724763     steps=   65 RMS= 0.75237E-02 Markov E=    -121.103017845695     t=      421.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6867 E=    -121.099801530791     steps=   64 RMS= 0.71575E-02 Markov E=    -121.101796724763     t=      421.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6868 E=    -120.597919487709     steps=   59 RMS= 0.56541E-02 Markov E=    -121.099801530791     t=      421.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6869 E=    -120.638569182556     steps=   64 RMS= 0.73542E-02 Markov E=    -121.099801530791     t=      421.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6870 E=    -121.101132221598     steps=   60 RMS= 0.67969E-02 Markov E=    -121.099801530791     t=      421.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6871 E=    -121.101484462634     steps=   82 RMS= 0.54649E-02 Markov E=    -121.101132221598     t=      421.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6872 E=    -118.891662264163     steps=  102 RMS= 0.71555E-02 Markov E=    -121.101484462634     t=      421.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6873 E=    -120.435019366727     steps=   82 RMS= 0.79372E-02 Markov E=    -121.101484462634     t=      421.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6874 E=    -118.938645393452     steps=  119 RMS= 0.78818E-02 Markov E=    -121.101484462634     t=      421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6875 E=    -120.522356877667     steps=  114 RMS= 0.79020E-02 Markov E=    -121.101484462634     t=      421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6876 E=    -120.949119375731     steps=   99 RMS= 0.69704E-02 Markov E=    -121.101484462634     t=      421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6877 E=    -119.614133196718     steps=   96 RMS= 0.68039E-02 Markov E=    -121.101484462634     t=      421.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6878 E=    -119.085832404812     steps=   86 RMS= 0.79302E-02 Markov E=    -121.101484462634     t=      421.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6879 E=    -119.914359819927     steps=  101 RMS= 0.77812E-02 Markov E=    -121.101484462634     t=      422.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6880 E=    -120.729314992237     steps=  115 RMS= 0.73086E-02 Markov E=    -121.101484462634     t=      422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6881 E=    -121.102901606002     steps=   61 RMS= 0.74171E-02 Markov E=    -121.101484462634     t=      422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6882 E=    -120.336176568691     steps=  119 RMS= 0.76381E-02 Markov E=    -121.102901606002     t=      422.2
guidesymopt> initial guidesym value for identity orientation=    -19.78710991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66308788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13559057     iterations=    12 aa      1.21164        -1.09930         2.76685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94694827     iterations=    12 aa    -0.860440        0.195210         1.04218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78890500     iterations=     9 aa     0.864505         1.05605        0.731189    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66308788     iterations=     9 aa     0.774580        0.677957       -0.148282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15554821     iterations=    14 aa     0.521343       -0.724928       -0.296767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38188678     iterations=    16 aa    -0.913945        0.356935        -2.01472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15554821     iterations=    19 aa      1.86193         2.08017        -1.32807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95882040     iterations=    10 aa     0.517447        -1.77887        -1.93956    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66308788     iterations=    12 aa     0.949927E-02     1.12626         1.37653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06230549     iterations=    11 aa    -0.559075         2.03102       -0.508681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15554821     iterations=    10 aa     -2.39106        0.863087E-02    0.805085    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66308788     iterations=     9 aa     -2.04232       -0.712348       -0.547661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72838832     iterations=    15 aa    -0.510458        -1.60761       -0.259921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04009299     iterations=    11 aa      1.20903         1.80974        0.805592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86027556     iterations=     8 aa     0.553769E-01    0.860876E-01     1.70844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87848111     iterations=     9 aa      1.11137         1.54555         1.17851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86027556     iterations=    10 aa    -0.159131E-01    0.138332         3.07896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15554821     iterations=    17 aa     0.464755         2.42335       -0.971236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95882040     iterations=     9 aa     0.871526        -1.46376        -1.58143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72838832     iterations=    14 aa     0.234063        -1.68046        0.410107    
guidesymopt> BEST orientation guidesym value     -20.66308788     for aa      1.186846359       -0.2971312026        -1.874315670     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3361766     RMS=    0.7638145342E-02
guidesymcheck> mean and sd:         0.4167120205        0.3046475008 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4037550169        0.3025165195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4970647048        2.3886851043       -3.3917888340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6883 E=    -118.687918826000     steps=  141 RMS= 0.74794E-02 Markov E=    -120.336176568691     t=      422.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6884 E=    -119.452478074138     steps=  120 RMS= 0.66441E-02 Markov E=    -120.336176568691     t=      422.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6885 E=    -120.303354466042     steps=   69 RMS= 0.68972E-02 Markov E=    -120.336176568691     t=      422.4
guidesymopt> initial guidesym value for identity orientation=    -19.87208271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73253767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50632133     iterations=    20 aa     0.545667         1.19949        -1.79304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05430229     iterations=    15 aa      1.70150        0.373842        0.181259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75492965     iterations=    11 aa     -1.22642        0.395566        0.109116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73253767     iterations=    10 aa    -0.354106        -2.18947        0.756545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14411272     iterations=    10 aa    -0.220507E-01     1.51775        -2.89079    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50089497     iterations=    15 aa     0.888738         1.04118        -2.14790    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73253767     iterations=    14 aa     -2.27716        0.192899       -0.956321    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73253767     iterations=    19 aa     0.628331        0.811793        0.282440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66296350     iterations=    11 aa      1.29306         2.32298        -1.17235    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73253767     iterations=     7 aa      1.12354       -0.857927        -2.48633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59422552     iterations=    16 aa      1.97606         1.22217       -0.153624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50632133     iterations=    21 aa     -1.58846        -1.86012        -1.47799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66296350     iterations=    12 aa     -2.44659       -0.643429         1.00902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09721480     iterations=     7 aa      1.15925        -1.19461        -1.19071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09721480     iterations=     8 aa     -1.51850       -0.641833        0.675279    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73253767     iterations=    23 aa      1.10454       -0.943299        -2.57366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75492965     iterations=    15 aa    -0.484350        -2.31245        -1.74827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66296350     iterations=    10 aa    -0.195231       -0.985685        -1.80676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92930175     iterations=     9 aa     0.733135       -0.202951         3.09343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66296350     iterations=    10 aa     0.970940        0.758501         2.66342    
guidesymopt> BEST orientation guidesym value     -20.73253767     for aa     -2.277158102        0.1928992920       -0.9563211875     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3033545     RMS=    0.6897215937E-02
guidesymcheck> mean and sd:         0.4384353515        0.3548142969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6219370436        1.6219370436       -3.2348522491
guidesymcheck> mean and sd:         0.4611363707        0.4094705628 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8230223282        2.4167224245       -3.2152908802
      10        2.0141206779        2.4248816540       -3.8143701653
guidesymcheck> suggest replacing atom       10 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6886 E=     -118.7658703536 steps=   63 RMS= 0.70183E-02                               t=      422.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6887 E=     -120.1350878413 steps=  140 RMS= 0.49587E-02                               t=      422.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6888 E=    -119.788581934762     steps=   77 RMS= 0.72155E-02 Markov E=    -120.303354466042     t=      422.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6889 E=    -119.327144796693     steps=   84 RMS= 0.61846E-02 Markov E=    -120.303354466042     t=      422.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6890 E=    -119.291963979866     steps=   91 RMS= 0.69555E-02 Markov E=    -120.303354466042     t=      422.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6891 E=    -118.773724418313     steps=   76 RMS= 0.79272E-02 Markov E=    -120.303354466042     t=      422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6892 E=    -119.440275096346     steps=  145 RMS= 0.73182E-02 Markov E=    -120.303354466042     t=      422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6893 E=    -120.327590191619     steps=   92 RMS= 0.79785E-02 Markov E=    -120.303354466042     t=      422.9
guidesymopt> initial guidesym value for identity orientation=    -19.85367470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82413597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80996064     iterations=     7 aa    -0.271376         1.89993        -1.66463    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82413597     iterations=    14 aa     0.857603        -2.29846         1.24142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71080966     iterations=    16 aa    -0.580308       -0.624066       -0.992118E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66744580     iterations=    19 aa     -1.45559        -2.69373         1.42106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07350458     iterations=    12 aa    -0.646081        -1.10385        0.503003    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82413597     iterations=     9 aa     -2.27636        0.382122E-01   -0.892578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66744580     iterations=     8 aa     -2.40734       -0.537523        0.991909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95825075     iterations=    10 aa      1.19663         2.36264       -0.120532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71080966     iterations=    14 aa    -0.491143       -0.697078        0.154800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66744580     iterations=    13 aa      1.05925         2.36550        -1.17463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38316154     iterations=     9 aa      1.97792        -1.15209        0.240628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01836367     iterations=    13 aa     -1.11367         1.78263         1.00886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97021470     iterations=     5 aa     -3.00907       -0.302049        0.567065E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97021470     iterations=    13 aa     -2.87487       -0.971563        0.952184E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66744580     iterations=    13 aa     -2.01337         1.03255        0.315690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97021470     iterations=     9 aa     0.114376        0.741116E-01     1.56791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71080966     iterations=    13 aa      1.72547         1.51320       -0.160334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05881294     iterations=     8 aa      2.15447        0.405565        0.182610    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82413597     iterations=    10 aa     0.965509        0.374667       -0.731900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01414375     iterations=     9 aa     0.939421       -0.787012         2.03540    
guidesymopt> BEST orientation guidesym value     -20.82413597     for aa     -2.276362867        0.3821217269E-01   -0.8925779102     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3275902     RMS=    0.7978450244E-02
guidesymcheck> mean and sd:         0.4096278043        0.3029327502 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.3205955922        1.3205955922       -3.3429193456
      25        1.3994671453        1.3994671453       -3.6358947637
guidesymcheck> suggest replacing atom       25 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6894 E=     -119.2184309331 steps=  103 RMS= 0.74079E-02                               t=      423.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6895 E=     -120.0903293056 steps=  101 RMS= 0.77101E-02                               t=      423.1
guidesymcheck> mean and sd:         0.4173381463        0.3234219440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8005213985        2.0508885716       -3.6019306639
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6896 E=    -119.281058016522     steps=   89 RMS= 0.52910E-02 Markov E=    -120.327590191619     t=      423.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6897 E=    -120.111414371676     steps=  148 RMS= 0.61402E-02 Markov E=    -120.327590191619     t=      423.2
guidesymopt> initial guidesym value for identity orientation=    -19.99374571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86688989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73435893     iterations=    14 aa    -0.904418        0.531976        0.558616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16512525     iterations=     6 aa      1.46496        0.294878        0.325042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87255715     iterations=    12 aa    -0.562777       -0.237538         2.55367    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73435893     iterations=    20 aa      1.99133         1.91096         1.56844    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86688989     iterations=    11 aa     -2.14304        0.871429        0.398443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99332430     iterations=     9 aa     0.917839         1.26212        -1.47261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08625727     iterations=     8 aa     0.400785        0.191508       -0.824653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73435893     iterations=    13 aa     -1.03609        0.314602        0.986322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73715204     iterations=    16 aa    -0.922140        0.914333        -2.76104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99237250     iterations=     6 aa    -0.349886        -1.65539        0.827948E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86688989     iterations=    12 aa    -0.167294       -0.988068        -1.79802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73435893     iterations=    13 aa      1.17402        -1.75583       -0.170196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73435893     iterations=    14 aa    -0.839860        0.614931        0.376669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73715204     iterations=    12 aa      1.17153         1.95846        0.308607    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87255715     iterations=     8 aa      1.58741        -2.16919       -0.201821E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86688989     iterations=     9 aa     -2.09389        -1.85993         1.28208    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86688989     iterations=    15 aa     0.869577       -0.225017        0.968254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73435893     iterations=     8 aa     -1.21503       -0.630437         2.33078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84397306     iterations=    13 aa    -0.285867        -2.89566       -0.436235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93767156     iterations=     8 aa     -1.91822        0.940381E-01   -0.665525    
guidesymopt> BEST orientation guidesym value     -20.86688989     for aa     -2.093894140        -1.859926374         1.282081569     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1114144     RMS=    0.6140199404E-02
guidesymcheck> mean and sd:         0.4497275775        0.3201760055 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4360021408        0.2874112167 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6898 E=    -119.911273274959     steps=   69 RMS= 0.78356E-02 Markov E=    -120.111414371676     t=      423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6899 E=    -119.706398414544     steps=   81 RMS= 0.68990E-02 Markov E=    -120.111414371676     t=      423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6900 E=    -119.508107620145     steps=   77 RMS= 0.73384E-02 Markov E=    -120.111414371676     t=      423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6901 E=    -119.789851837574     steps=  135 RMS= 0.76330E-02 Markov E=    -120.111414371676     t=      423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6902 E=    -118.982546760174     steps=  105 RMS= 0.61395E-02 Markov E=    -120.111414371676     t=      423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6903 E=    -119.325750775034     steps=  112 RMS= 0.69777E-02 Markov E=    -120.111414371676     t=      423.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6904 E=    -119.753840759746     steps=  140 RMS= 0.79656E-02 Markov E=    -120.111414371676     t=      423.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6905 E=    -119.892315650253     steps=  106 RMS= 0.72199E-02 Markov E=    -120.111414371676     t=      423.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6906 E=    -119.474523841597     steps=   69 RMS= 0.68562E-02 Markov E=    -120.111414371676     t=      423.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6907 E=    -118.900092506694     steps=  135 RMS= 0.69234E-02 Markov E=    -120.111414371676     t=      423.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6908 E=    -119.409265830490     steps=  107 RMS= 0.75187E-02 Markov E=    -120.111414371676     t=      423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6909 E=    -119.372306931362     steps=   89 RMS= 0.71135E-02 Markov E=    -120.111414371676     t=      423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6910 E=    -119.608798276415     steps=   88 RMS= 0.76085E-02 Markov E=    -120.111414371676     t=      424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6911 E=    -119.079250142546     steps=   59 RMS= 0.62559E-02 Markov E=    -120.111414371676     t=      424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6912 E=    -119.961704118601     steps=   70 RMS= 0.76065E-02 Markov E=    -120.111414371676     t=      424.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6913 E=    -120.218771575015     steps=   87 RMS= 0.67231E-02 Markov E=    -120.111414371676     t=      424.1
guidesymopt> initial guidesym value for identity orientation=    -20.17436048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29260146    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29260146     iterations=    15 aa      1.03495        -1.03510        -2.78595    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81549974     iterations=    16 aa     0.543412         2.23148        0.669006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00615988     iterations=    10 aa      1.11109        -1.09441       -0.318593    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25825121     iterations=    11 aa      1.41541        0.794247        -1.86849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65680758     iterations=    11 aa      2.26285        0.884129         1.38993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19358327     iterations=    15 aa    -0.646507       -0.102933E-01    -2.08148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77283727     iterations=    15 aa    -0.697829        -2.38587        -1.16129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81549974     iterations=     9 aa    -0.993053        0.834148        -2.54781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86790273     iterations=    10 aa     -1.57496         1.67159       -0.429544E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30553782     iterations=    14 aa    -0.762469E-01    0.100393        0.538087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83556043     iterations=     7 aa      2.44599        -1.43264       -0.524854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81549974     iterations=    19 aa      2.15423        0.649251       -0.462278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81549974     iterations=    13 aa    -0.664504       -0.653687        0.117459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86790273     iterations=    13 aa      2.27877         1.87298        -1.31874    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29260146     iterations=    12 aa      1.37751        -2.21288         1.33294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13119641     iterations=     7 aa    -0.370207        0.489223       -0.957368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24130860     iterations=     8 aa     -1.87782       -0.494988        -1.59971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86790273     iterations=    28 aa     0.975227        0.296925         1.98732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19578676     iterations=     6 aa     -1.38057       -0.846047        -1.69016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30553782     iterations=    10 aa    -0.597089E-01    0.109634        0.236803    
guidesymopt> BEST orientation guidesym value     -21.29260146     for aa      1.034953505        -1.035098997        -2.785953709     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2187716     RMS=    0.6723099892E-02
guidesymcheck> mean and sd:         0.3851736417        0.3636463416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6325918780        1.6325918780       -3.5999076747
guidesymcheck> mean and sd:         0.3804555771        0.3312257619 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6914 E=    -119.669685174061     steps=   75 RMS= 0.67968E-02 Markov E=    -120.218771575015     t=      424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6915 E=    -120.369694116881     steps=   70 RMS= 0.63397E-02 Markov E=    -120.218771575015     t=      424.2
guidesymopt> initial guidesym value for identity orientation=    -20.31977716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43732211    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91226534     iterations=    15 aa     -2.51185       -0.322630        0.924592    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91226534     iterations=    15 aa     -1.35426         1.88164       -0.888662E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05919103     iterations=    12 aa    -0.406992         2.56411         1.16575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91226534     iterations=    21 aa     0.146668         2.44289       -0.746630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93178852     iterations=    13 aa      1.50630        -1.43738        0.100987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43732211     iterations=    12 aa     -2.45247        -1.83684       -0.251574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42604965     iterations=     7 aa     0.949108         1.29852       -0.657529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91226534     iterations=    16 aa    -0.582453       -0.914020        -2.37217    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05919103     iterations=     7 aa      2.01919        0.994230       -0.522127E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98542377     iterations=     9 aa      2.33769       -0.738497        -1.10748    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.49963112     iterations=    11 aa     0.621478        0.736343        0.173899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43732211     iterations=    15 aa     0.853812        -2.83904        0.102779E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43732211     iterations=    12 aa     0.119951        0.163192        -1.76866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42929874     iterations=    13 aa    -0.342279        -2.85962       -0.820853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42986306     iterations=    11 aa    -0.569789         2.04419        -1.69144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91226534     iterations=    12 aa     0.539433       -0.624125        0.222942E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46625610     iterations=    15 aa      1.04281       -0.728364       -0.676822    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49963112     iterations=    12 aa     -1.96598       -0.989546       -0.349542    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49963112     iterations=    13 aa     -2.31039        0.971182        -1.20633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91226534     iterations=     9 aa     0.989735        0.432669         2.35874    
guidesymopt> BEST orientation guidesym value     -21.49963112     for aa     -1.965978483       -0.9895462500       -0.3495422128     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3696941     RMS=    0.6339713595E-02
guidesymcheck> mean and sd:         0.3781567430        0.3267001559 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3938035436        0.3715673348 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6916 E=    -120.387918561110     steps=   79 RMS= 0.68666E-02 Markov E=    -120.369694116881     t=      424.3
guidesymopt> initial guidesym value for identity orientation=    -20.27610734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38395056    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94099484     iterations=    10 aa     0.195834         2.41650         1.02036    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94099484     iterations=     7 aa    -0.783090       -0.519970        0.137315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36733493     iterations=     8 aa      1.61443        0.713653        -1.45743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82681058     iterations=    14 aa     0.783921         2.39411       -0.930250    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52830780     iterations=     9 aa     0.939881        0.323902       -0.758839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82681058     iterations=    13 aa     0.633039       -0.554029        0.353417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81505617     iterations=    11 aa     -1.06182        0.682435E-01    -1.70116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94099484     iterations=    13 aa    -0.688512       -0.651877        0.455230    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94099484     iterations=    12 aa    -0.485564         1.54077        -3.11573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82681058     iterations=     9 aa     0.575526         2.41631       -0.863383    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52830780     iterations=    11 aa     -1.37716        -1.68756        0.161563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86225795     iterations=    13 aa    -0.867162        -1.21403         3.03000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82681058     iterations=    13 aa     0.693418       -0.488249        0.551593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38395056     iterations=     8 aa     0.626189        -2.94364       -0.373680E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29209186     iterations=    13 aa     0.110576       -0.259047        -2.66248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25808265     iterations=     8 aa      1.35400         1.32858        -1.13627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06032487     iterations=    16 aa    -0.213521         1.42562        -1.69523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16634640     iterations=    17 aa      2.15973         1.55464       -0.376912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82681058     iterations=     9 aa     -1.91479        -2.37689         1.32140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87405123     iterations=    13 aa     -1.20493        -1.04064         2.71822    
guidesymopt> BEST orientation guidesym value     -21.52830780     for aa     0.9398810011        0.3239021944       -0.7588390705     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3879186     RMS=    0.6866630109E-02
guidesymcheck> mean and sd:         0.3982057685        0.4177259042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9022570421        1.9022570421       -3.5259555435
guidesymcheck> mean and sd:         0.3669330611        0.3414201738 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6917 E=    -120.292031500828     steps=   64 RMS= 0.71059E-02 Markov E=    -120.387918561110     t=      424.4
guidesymopt> initial guidesym value for identity orientation=    -20.35214521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44103560    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.66641220     iterations=    11 aa    -0.594647        -2.17240        0.614942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08639986     iterations=    10 aa      1.47424        -1.46668        0.101833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28691209     iterations=     9 aa     0.276834        -1.64372        -1.17775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86996253     iterations=    10 aa     -1.91492        0.961588        0.320672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30461855     iterations=     6 aa      1.23860       -0.194975       -0.678576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11053282     iterations=    23 aa      2.25090       -0.819853       -0.898579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18401968     iterations=     9 aa    -0.746643       -0.794581E-01    -2.35454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08639986     iterations=     6 aa     -1.79583        -1.90236        -1.52998    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.66641220     iterations=     9 aa     0.918739        -1.25425        -2.96941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43714300     iterations=    13 aa     0.745566         1.45429         2.19445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99781627     iterations=     9 aa     0.747263       -0.402468        0.804872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11491411     iterations=    10 aa     -1.49203         2.11791       -0.759212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26601615     iterations=     8 aa     0.184760        -1.88207         1.36131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08639986     iterations=    12 aa     0.811178         1.14915        -2.31553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08639986     iterations=    10 aa     0.511062        -2.06500       -0.557927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30461855     iterations=     7 aa     0.950901        -1.13160        -1.87938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99781627     iterations=    13 aa     -2.31792        0.654312        0.634267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11053282     iterations=    20 aa     0.634157         2.27859        0.824728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08639986     iterations=    14 aa     -1.22149       -0.103302         1.69539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38149479     iterations=    15 aa      1.13058         1.02093        -1.42905    
guidesymopt> BEST orientation guidesym value     -21.66641220     for aa    -0.5946465962        -2.172398022        0.6149418129     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2920315     RMS=    0.7105922607E-02
guidesymcheck> mean and sd:         0.3577366935        0.3281571275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3489060050        1.3489060050       -3.1340606516
guidesymcheck> mean and sd:         0.3691009261        0.3674960589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6918 E=    -120.233503877245     steps=  103 RMS= 0.68135E-02 Markov E=    -120.292031500828     t=      424.5
guidesymopt> initial guidesym value for identity orientation=    -19.98458063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35601991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75222361     iterations=    20 aa     -1.08710        -1.14785        -2.80638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75222361     iterations=    12 aa     -1.76797         1.17021        0.152239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78536931     iterations=    10 aa     -1.00138       -0.612977         2.28173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91368155     iterations=     6 aa     -1.62251       -0.589758       -0.640299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98915108     iterations=     7 aa    -0.880384        0.996191        -1.05836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67906766     iterations=    14 aa      1.94569        0.851857       -0.406586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78536931     iterations=    10 aa    -0.916764        0.212355        0.877322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78536931     iterations=    15 aa    -0.886728        0.282533        0.727760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75222361     iterations=    26 aa    -0.867882         1.98010       -0.523791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17212584     iterations=    12 aa      2.34084       -0.809859        -1.93022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67906766     iterations=     8 aa     -2.62560         1.48551         1.65572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75222361     iterations=    25 aa     0.540842         2.33744        -1.19427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78536931     iterations=    13 aa     0.582166         1.08938        -2.47465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91862794     iterations=    11 aa    -0.772612       -0.509269        0.947796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05923556     iterations=     8 aa     0.228771        0.107269        -2.30978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90854971     iterations=    11 aa     -1.87747        0.698381       -0.781394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12957984     iterations=    10 aa     -1.69330        0.893825       -0.220959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96117999     iterations=     8 aa     -2.71015       -0.986638        0.533778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75222361     iterations=    11 aa     -1.87471         1.00584        0.261505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20405129     iterations=    13 aa     -1.92750       -0.727669        -1.63658    
guidesymopt> BEST orientation guidesym value     -21.35601991     for aa     -2.297043943         1.064171471        -1.234419365     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2335039     RMS=    0.6813537149E-02
guidesymcheck> mean and sd:         0.3345176219        0.2605938709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.1286471238        1.1286471238       -3.5260719445
guidesymcheck> mean and sd:         0.3305340667        0.2538646252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.1485689831        1.5201932738       -2.9117671354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6919 E=    -120.241232732157     steps=   58 RMS= 0.70260E-02 Markov E=    -120.233503877245     t=      424.6
guidesymopt> initial guidesym value for identity orientation=    -19.91185448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35764849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97366577     iterations=    10 aa     0.169944         1.40525       -0.660370    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35764849     iterations=     9 aa     -2.09247       -0.745881       -0.494198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68420691     iterations=    16 aa    -0.597428        -1.21254        -2.33672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46719230     iterations=    14 aa    -0.135769        -1.34988         1.81558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04200616     iterations=    10 aa      1.23912        0.435690         1.10974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13464843     iterations=     8 aa     -1.03317        -1.41312        0.997787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92804846     iterations=     9 aa     0.292268E-01   -0.208992E-01    0.460370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04200616     iterations=    13 aa     -1.93482       -0.243566        0.577155    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35764849     iterations=    15 aa     -1.87009        -1.13974       -0.266011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93385575     iterations=    18 aa     -1.37806         1.00612        0.512889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63027699     iterations=    13 aa     -2.40822       -0.793918         1.07163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01866282     iterations=    14 aa    -0.254244        0.443376         2.30601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77750578     iterations=    10 aa     -3.09213        -1.16522        -1.43621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77750578     iterations=    12 aa     0.841137        -2.10465       -0.560845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15874555     iterations=     8 aa    -0.746328        -1.12602       -0.418212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77750578     iterations=    14 aa     -1.86909        -2.13595        -1.43067    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35764849     iterations=     8 aa      1.09976       -0.665915        -2.38444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97445937     iterations=     9 aa     -1.78303         2.20188        0.521515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63027699     iterations=    16 aa     -2.41382       -0.147328        0.856711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68420691     iterations=    12 aa     -1.95728        0.866754        0.348359    
guidesymopt> BEST orientation guidesym value     -21.35764849     for aa     -2.092468654       -0.7458810961       -0.4941982464     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2412327     RMS=    0.7026003452E-02
guidesymcheck> mean and sd:         0.3384409397        0.2702237635 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2353236366        1.2353236366       -3.5807064086
guidesymcheck> mean and sd:         0.3311080405        0.2545109286 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6920 E=    -119.653291733944     steps=  157 RMS= 0.78957E-02 Markov E=    -120.241232732157     t=      424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6921 E=    -120.202592109911     steps=  112 RMS= 0.68283E-02 Markov E=    -120.241232732157     t=      424.7
guidesymopt> initial guidesym value for identity orientation=    -19.98300653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62694470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20576603     iterations=    13 aa     -1.46903         2.98878       -0.183922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08602050     iterations=    10 aa     0.535074         1.66948         2.28216    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62694470     iterations=    10 aa     -2.35298        0.365982       -0.990180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65791252     iterations=    10 aa      1.94155        -1.94964        -1.53657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75939049     iterations=    10 aa     0.437176        -2.31338       -0.714026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11480514     iterations=    12 aa    -0.219007         1.49702        0.332134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20576603     iterations=     9 aa    -0.112619        0.206163         1.11357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11480514     iterations=     8 aa     0.629712        -1.55940        0.677543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58881873     iterations=    11 aa     -2.01239        -1.98175         1.32889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77347900     iterations=    18 aa     0.701072       -0.774509       -0.244513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77347900     iterations=     9 aa      1.35420         2.22054        -1.47484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19718099     iterations=     8 aa     -1.88445        0.471230        0.787167E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.62694470     iterations=    16 aa     0.812751        0.521719       -0.369770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26388944     iterations=     8 aa      2.59512       -0.235261        0.164189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58881873     iterations=    11 aa     0.785675       -0.419518        0.520965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77347900     iterations=    28 aa      1.16181        0.516481         1.99347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65791252     iterations=     8 aa      2.30692       -0.338739        -1.05101    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.62694470     iterations=    27 aa     -2.01370         1.86492        -1.42646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12726824     iterations=    12 aa     0.247272        -3.10511        0.368742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01829462     iterations=    10 aa      2.64591        0.637905       -0.684419    
guidesymopt> BEST orientation guidesym value     -21.62694470     for aa     -2.130045007       -0.6657112389       -0.5243071290     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2025921     RMS=    0.6828263784E-02
guidesymcheck> mean and sd:         0.3027188125        0.2519006610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3013225137        0.2502357626 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6922 E=    -119.207189474559     steps=  106 RMS= 0.70983E-02 Markov E=    -120.202592109911     t=      424.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6923 E=    -119.448767436492     steps=  119 RMS= 0.64951E-02 Markov E=    -120.202592109911     t=      424.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6924 E=    -120.058764773877     steps=  100 RMS= 0.76307E-02 Markov E=    -120.202592109911     t=      425.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.16453941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30094072    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01556974     iterations=    16 aa      2.36026       -0.162430        0.713872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44140341     iterations=    10 aa    -0.792730         1.96574        -1.14155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20740338     iterations=     7 aa     0.476717        -1.93760        0.818198E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00274401     iterations=    12 aa     -1.20450        0.609659        -2.30619    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01556974     iterations=    11 aa      2.02529        -1.03983        0.304354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00274401     iterations=    11 aa    -0.960395       -0.434336       -0.740112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22239408     iterations=    10 aa     0.441327       -0.461608        -2.19120    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.77826120     iterations=     8 aa     0.670723        0.690344        0.915119E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97796497     iterations=    11 aa     0.334669E-01    -1.16086        -1.46073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00274401     iterations=    12 aa     -1.19090        0.230649        -1.83596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01556974     iterations=    17 aa      2.23705         1.47232         1.23325    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.77826120     iterations=    17 aa      1.06352       -0.521486E-01    -1.46216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00274401     iterations=     8 aa      2.19030        -1.40238        -1.44622    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.77826120     iterations=    13 aa    -0.451158        -2.22210        0.687994    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.77826120     iterations=    19 aa      1.09797       -0.453741        -2.07001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00274401     iterations=    16 aa      2.06789        -1.74136        -1.52395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55905596     iterations=    18 aa      2.05791        0.429127        -1.36136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63719051     iterations=    10 aa      2.11473        0.928626         1.54175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05457025     iterations=    11 aa    -0.374085       -0.454875        -2.68206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62034691     iterations=    15 aa     -1.05740       -0.243175       -0.411957    
guidesymopt> BEST orientation guidesym value     -21.77826120     for aa     0.6707228826        0.6903441737        0.9151187744E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0587648     RMS=    0.7630703590E-02
guidesymcheck> mean and sd:         0.2786742222        0.2566100484 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.0974205003        1.0974205003       -3.1136049772
      10        1.1508413516        1.1508413516       -3.7126509213
guidesymcheck> suggest replacing atom       10 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6925 E=     -118.3956616378 steps=   48 RMS= 0.66801E-02                               t=      425.0
guidesymcheck> suggest replacing atom       32 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6926 E=     -119.1273333266 steps=   52 RMS= 0.64883E-02                               t=      425.1
guidesymcheck> mean and sd:         0.2865930031        0.2575116576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.0618055608        1.6218576113       -3.0144390179
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6927 E=    -119.549370179510     steps=   95 RMS= 0.60035E-02 Markov E=    -120.058764773877     t=      425.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6928 E=    -120.178861531190     steps=  142 RMS= 0.70970E-02 Markov E=    -120.058764773877     t=      425.2
guidesymopt> initial guidesym value for identity orientation=    -19.82821264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94923210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29581309     iterations=    11 aa    -0.257844        0.927750       -0.948443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09074248     iterations=    11 aa     0.648716         1.65344         1.06859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90077103     iterations=    28 aa    -0.458769E-02     2.98410       -0.111786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05824570     iterations=     7 aa      1.02568        -1.38879        -1.84629    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34832609     iterations=    11 aa      1.18275       -0.813793E-01    0.503052    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76410627     iterations=    18 aa      2.03116         2.31841        0.512765    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36252234     iterations=     9 aa     0.730425         2.40545        -1.23929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29581309     iterations=    13 aa      2.35604       -0.202436E-01    0.823752    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44320197     iterations=    14 aa    -0.815628       -0.585676       -0.993365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95492190     iterations=    17 aa      2.25864        0.501805       -0.236252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09074248     iterations=    12 aa    -0.235886         2.00441         1.72808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97247110     iterations=    21 aa     0.346992        -1.30616        0.774917    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.44045004     iterations=    16 aa      1.21170         1.74611        0.139605    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44045004     iterations=    13 aa      1.90768        -2.10341        -1.57771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29581309     iterations=    16 aa     0.918643         1.00712        -2.73522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36252234     iterations=    21 aa      1.35563         2.30441        -1.40086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76410627     iterations=     8 aa     0.286145        0.408332        -2.98845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78662761     iterations=    11 aa      1.56239        0.990483        0.802977    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.44320197     iterations=    24 aa      2.09486        0.963331       -0.801429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72108716     iterations=     8 aa    -0.346248E-01     1.50758        0.618672    
guidesymopt> BEST orientation guidesym value     -20.44320197     for aa      2.094862941        0.9633314966       -0.8014287383     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1788615     RMS=    0.7097037714E-02
guidesymcheck> mean and sd:         0.5085832455        0.4672448505 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      19        1.9264707975        1.9264707975       -3.9284350004
      45        1.9315015353        1.9315015353       -3.4374244043
      28        2.4011135184        2.4011135184       -3.4891313123
guidesymcheck> suggest replacing atom       28 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6929 E=     -119.3199928660 steps=  101 RMS= 0.64158E-02                               t=      425.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6930 E=     -120.3210366838 steps=  134 RMS= 0.77620E-02                               t=      425.4
guidesymcheck> mean and sd:         0.4892368697        0.4102465518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5647808279        4.9658943463       -3.6293167440
guidesymcheck> new minimum improves the energy from     -120.1788615     to     -120.3210367    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6931 E=    -118.922790124664     steps=   99 RMS= 0.69169E-02 Markov E=    -120.321036683785     t=      425.4
guidesymopt> initial guidesym value for identity orientation=    -19.92204695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83677675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66518785     iterations=    14 aa     0.348103         2.19215        0.605794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77929297     iterations=    21 aa     0.230650       -0.958631         1.26351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04743263     iterations=     5 aa    -0.581300       -0.165061         2.64548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76065691     iterations=    20 aa      1.54260        -1.57377       -0.275789E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94771383     iterations=    14 aa      1.14072       -0.566152E-01    -1.63912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83677675     iterations=    14 aa    -0.875701        0.445172        0.259141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77929297     iterations=    15 aa     0.850698         2.05794        0.603869E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04743263     iterations=    12 aa    -0.504826        0.687200E-01     1.84477    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94771383     iterations=    15 aa      1.06112        0.190451        -1.23407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76065691     iterations=    14 aa      2.02916         1.86803         1.39538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09125499     iterations=     8 aa     -1.79362        -1.21821        -1.77917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79416610     iterations=     9 aa     -1.63646         1.42677       -0.124560E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13868948     iterations=    24 aa     -1.24172         1.18669       -0.162979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02123881     iterations=     6 aa     -2.04313         1.87432       -0.177210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20190427     iterations=    11 aa     0.232711        -1.43695       -0.106347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99136201     iterations=    10 aa     0.252088       -0.629550        0.433326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66518785     iterations=     8 aa     0.565592         2.12271        0.491804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77929297     iterations=    10 aa     -1.24803        0.553448        -2.77024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77929297     iterations=    28 aa     -1.36506         2.06120         1.04531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55076820     iterations=    10 aa     0.531142        -3.31811         1.33430    
guidesymopt> BEST orientation guidesym value     -20.94771383     for aa      1.061122611        0.1904513715        -1.234066729     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3210367     RMS=    0.6916909474E-02
guidesymcheck> mean and sd:         0.4355559025        0.3386853442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5819407995        1.5819407995       -3.6293167440
guidesymcheck> mean and sd:         0.4289668804        0.3132606321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4008454137        2.9827862131       -3.6293167440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6932 E=    -120.527322986775     steps=   67 RMS= 0.68572E-02 Markov E=    -120.321036683785     t=      425.5
guidesymopt> initial guidesym value for identity orientation=    -20.22549400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98668068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54621229     iterations=    12 aa    -0.754757         1.50147        0.408003    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13192833     iterations=     8 aa     0.287753       -0.963694        -1.03822    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13192833     iterations=    12 aa    -0.243924        -1.12349        -1.94398    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13998465     iterations=    10 aa     0.150844         2.22238        0.414833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44236624     iterations=     8 aa     -1.07866       -0.223230       -0.327312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70205979     iterations=     9 aa     -1.29533       -0.379696         1.61122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32032191     iterations=    11 aa     -1.53866        0.157471E-01    0.202794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54621229     iterations=     9 aa      2.02701        0.773104        -1.94746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13192833     iterations=    14 aa     0.446842       -0.870453       -0.701081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33789367     iterations=    16 aa      1.67750        -1.76436       -0.718035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96878637     iterations=    18 aa      1.32965        0.926271        -2.54912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33789367     iterations=     8 aa      1.04736         2.44477         1.10251    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13998465     iterations=     9 aa      1.60880         1.53921       -0.408535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96878637     iterations=    12 aa     -1.14174        0.414746         1.21289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36776755     iterations=     8 aa     0.350251E-01   -0.169269        0.942438E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54621229     iterations=    22 aa     -1.69683       -0.834920        -2.00631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96906026     iterations=    12 aa      1.01424        -1.98975       -0.363532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13192833     iterations=    15 aa     -1.95452         1.00586        0.271627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96906026     iterations=    11 aa     -1.06929       -0.280832         1.87955    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45240977     iterations=     8 aa     0.263256         1.00397        0.866397    
guidesymopt> BEST orientation guidesym value     -21.45240977     for aa     0.2632560644         1.003974053        0.8663971615     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5273230     RMS=    0.6857184873E-02
guidesymcheck> mean and sd:         0.3537620286        0.2564393234 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3633965036        0.2714937650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6933 E=    -119.380854969477     steps=   81 RMS= 0.78426E-02 Markov E=    -120.527322986775     t=      425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6934 E=    -119.614942212932     steps=   90 RMS= 0.75267E-02 Markov E=    -120.527322986775     t=      425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6935 E=    -119.233042819176     steps=  118 RMS= 0.69156E-02 Markov E=    -120.527322986775     t=      425.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6936 E=    -121.113194104126     steps=  114 RMS= 0.56190E-02 Markov E=    -120.527322986775     t=      425.7
guidesymopt> initial guidesym value for identity orientation=    -19.96959002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91487687    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91487687     iterations=     9 aa     -1.72577         2.01131         1.41723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16686632     iterations=     9 aa     -1.98160        0.439541         1.61865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81116812     iterations=    14 aa     -1.13412       -0.117114        -1.87543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99040393     iterations=    10 aa     0.432892        -2.70156        -1.21989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60400389     iterations=    11 aa     0.332778       -0.944908        -1.44935    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91487687     iterations=    12 aa     -2.02010         1.85584         1.48174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66942642     iterations=    15 aa      1.64212        -1.43054        0.678274E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09325935     iterations=     9 aa    -0.931145         1.63333        0.777957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00471159     iterations=     8 aa      1.79580        -2.01957       -0.158427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81116812     iterations=    10 aa      1.35231         1.72515       -0.258011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20055566     iterations=     7 aa     -2.58878        0.421079       -0.697707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15610493     iterations=     9 aa      1.96924       -0.987431         1.57995    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02812616     iterations=    11 aa     0.397718        0.907287        0.568001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91487687     iterations=    14 aa     -1.02154       -0.248146        -1.12175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15610493     iterations=     6 aa      1.81148        0.711204E-02    -2.35052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16686632     iterations=     8 aa     -1.43828       -0.998295        -1.84240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24333009     iterations=     6 aa     -1.71325        0.674450       -0.900510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81116812     iterations=     8 aa      2.07169        0.977037       -0.762983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06411597     iterations=    14 aa      1.69190         2.46573       -0.124185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20055566     iterations=     7 aa     -1.80286        -1.69111        0.388727E-01
guidesymopt> BEST orientation guidesym value     -21.02812616     for aa     0.3977180204        0.9072874874        0.5680014724     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1131941     RMS=    0.5618952344E-02
guidesymcheck> mean and sd:         0.3820063005        0.2951603827 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4055937274        0.3316485533 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6937 E=    -120.597918391938     steps=   70 RMS= 0.65116E-02 Markov E=    -121.113194104126     t=      425.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6938 E=    -120.783477827877     steps=   73 RMS= 0.77796E-02 Markov E=    -121.113194104126     t=      425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6939 E=    -121.349104951344     steps=  104 RMS= 0.48015E-02 Markov E=    -121.113194104126     t=      425.9
guidesymopt> initial guidesym value for identity orientation=    -20.17917770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00335875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35383951     iterations=    17 aa     0.741328       -0.114317        -1.40359    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36434077     iterations=    10 aa     0.256025        -1.43773        -1.85318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25303276     iterations=    21 aa    -0.336279       -0.673483        -1.35464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82975851     iterations=    11 aa     0.574030         1.15106        -2.43655    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00335875     iterations=    11 aa     0.582723        -1.05919         2.14701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43758387     iterations=    15 aa    -0.875768         2.12086        -1.92341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25303276     iterations=     9 aa     -1.50494         1.97313        0.354778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24411105     iterations=    13 aa     0.161524        0.849595       -0.303218    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24309124     iterations=     9 aa    -0.978810E-02     2.36779       -0.909492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21938316     iterations=     9 aa    -0.503715       -0.345670         2.19291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43758387     iterations=    10 aa     0.918552        -1.55894        -2.07490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22566012     iterations=     9 aa     -2.09326        -1.31361        0.574260    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24309124     iterations=    13 aa      1.25278         2.32103        -1.31163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36400676     iterations=     7 aa      1.92951        0.287621         2.32224    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24309124     iterations=    19 aa     -1.11269        -1.03648        -2.96837    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82975851     iterations=    25 aa     0.377455         1.14661        -2.18994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60616490     iterations=    12 aa      1.92841       -0.972492        0.736977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36400676     iterations=    12 aa      1.94234        0.332554         2.34882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38590035     iterations=    15 aa     0.636541       -0.206551E-01    -2.15449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14556388     iterations=    14 aa    -0.415584        -1.06477         1.78745    
guidesymopt> BEST orientation guidesym value     -21.24309124     for aa     -1.112685828        -1.036482508        -2.968370505     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3491050     RMS=    0.4801463007E-02
guidesymcheck> mean and sd:         0.3833632619        0.2847031441 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3918071951        0.3211501142 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6344390461        2.4639010236       -3.7916031397
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6940 E=    -121.361180587062     steps=   90 RMS= 0.60560E-02 Markov E=    -121.349104951344     t=      426.0
guidesymopt> initial guidesym value for identity orientation=    -20.18082614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99362015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39245589     iterations=     8 aa     -2.32473         1.28349       -0.845648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23817447     iterations=     9 aa     0.702761         1.15486       -0.760011    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01598191     iterations=    14 aa     -1.15719        -1.83209        0.202253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23976119     iterations=     9 aa    -0.290002       -0.810520         1.33687    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01598191     iterations=    11 aa    -0.508451        -2.15983        0.576501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99362015     iterations=    16 aa      2.22594        -1.54422        -1.42137    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29939318     iterations=    14 aa     -2.33362       -0.194981        0.884111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99362015     iterations=    12 aa      1.99809        -2.06078        -1.50337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80621646     iterations=    10 aa      2.27316         1.03066         1.18573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50087717     iterations=    13 aa     0.396794         1.56347         1.72044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32999501     iterations=    10 aa    -0.160359        -1.40224       -0.549345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99362015     iterations=    13 aa     -1.14459        0.810997        -2.65513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50087717     iterations=    11 aa     0.375695        -2.30609         1.89588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80621646     iterations=    13 aa     0.264525        -2.28960       -0.799895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99362015     iterations=    10 aa      1.75898         1.29645       -0.274488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25834833     iterations=    15 aa     0.947983E-01     1.12662         2.85507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13837691     iterations=    10 aa      1.91525        0.362847        -1.87330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30140230     iterations=    10 aa      1.43127       -0.840056       -0.556501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99362015     iterations=     7 aa     0.262394        -1.08255         1.69860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99362015     iterations=    10 aa      2.32496        0.126914       -0.897880    
guidesymopt> BEST orientation guidesym value     -21.29939318     for aa     -2.333615038       -0.1949813996        0.8841105700     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3611806     RMS=    0.6055952608E-02
guidesymcheck> mean and sd:         0.3806905293        0.3077007665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3448264911        1.3448264911       -3.7709007194
guidesymcheck> mean and sd:         0.3723799885        0.2788182393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6941 E=    -120.974665638449     steps=   90 RMS= 0.58675E-02 Markov E=    -121.361180587062     t=      426.1
guidesymopt> initial guidesym value for identity orientation=    -20.16357371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07397304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07397304     iterations=    11 aa      2.39677       -0.655718        -1.16146    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25027272     iterations=    22 aa      2.33218        -1.61960       -0.356799E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35241183     iterations=     9 aa     -1.04743       -0.895843       -0.322020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80305604     iterations=    12 aa    -0.301186        0.958166       -0.983830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48630610     iterations=    12 aa     0.403714        0.506743        0.637990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80305604     iterations=    10 aa    -0.730474E-01     1.05239        -1.41106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52543329     iterations=    17 aa     -2.12306        0.675525         1.70115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53887590     iterations=     9 aa     -2.83564        0.671893       -0.770256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37908793     iterations=     8 aa     -2.08501       -0.622835        -1.44412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48195621     iterations=    10 aa     -1.28698         1.25198        0.916054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38500202     iterations=     8 aa     0.724123        -2.59614        -1.36606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60458916     iterations=     9 aa     -1.11993        -1.43597        0.960374    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60458916     iterations=    14 aa      1.13991        0.909228        0.698178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38500202     iterations=    10 aa    -0.740912        0.813003        -1.77672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48195621     iterations=    10 aa     -1.11689         1.36695        0.752336    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07397304     iterations=    10 aa    -0.544576         2.32956         1.00192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80305604     iterations=    13 aa    -0.753583        -2.37619        -1.18313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67290151     iterations=    12 aa    -0.788454         1.78575       -0.138919    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32223177     iterations=    17 aa     -2.34181       -0.621974         1.03739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49089276     iterations=    18 aa      1.64579         1.20999         1.20528    
guidesymopt> BEST orientation guidesym value     -21.32223177     for aa     -2.341811071       -0.6219736205         1.037385611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9746656     RMS=    0.5867523935E-02
guidesymcheck> mean and sd:         0.3945487713        0.3029752304 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3800538403        0.2689210014 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6942 E=    -120.291319945945     steps=   87 RMS= 0.72707E-02 Markov E=    -120.974665638449     t=      426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6943 E=    -120.687927415157     steps=  104 RMS= 0.71429E-02 Markov E=    -120.974665638449     t=      426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6944 E=    -120.625054035693     steps=  123 RMS= 0.60731E-02 Markov E=    -120.974665638449     t=      426.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6945 E=    -120.997126028119     steps=   80 RMS= 0.70837E-02 Markov E=    -120.974665638449     t=      426.4
guidesymopt> initial guidesym value for identity orientation=    -20.14979120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96680827    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76516070     iterations=     9 aa      1.10821        -1.91778       -0.351197    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96680827     iterations=     7 aa      2.37841       -0.513458E-01   -0.847027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40013180     iterations=    14 aa    -0.613642         2.61770        -1.28128    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26303846     iterations=    14 aa     0.778360       -0.518780        0.269780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29535668     iterations=    10 aa      2.58074        -1.27543        0.239832E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96680827     iterations=    13 aa     0.599708        -1.04682         2.36896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36370276     iterations=    10 aa    -0.490667E-01    0.141519        0.729039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68605025     iterations=    14 aa     -1.81886        0.933750        0.737250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68605025     iterations=    11 aa      1.15496       -0.483391         1.14035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40013180     iterations=    16 aa     -1.61215        -1.74717        0.813657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54937678     iterations=    13 aa      1.23421         1.85833         1.58592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75746980     iterations=     8 aa     -2.31801        -1.35420        -1.60801    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26303846     iterations=    12 aa    -0.213088         2.32660       -0.797764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53899513     iterations=     8 aa     -1.87049        -1.08305         1.11712    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26303846     iterations=     9 aa     0.766261       -0.534998        0.229737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96680827     iterations=    14 aa     -1.04053        0.158500        -1.73309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32519480     iterations=    10 aa     0.387075        -2.24573        0.175789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10675080     iterations=    17 aa     0.549034        -2.31792         1.03145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54937678     iterations=     7 aa    -0.574174E-01    -2.31624        -1.70460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53899513     iterations=     6 aa    -0.323328        -1.56789        -2.37955    
guidesymopt> BEST orientation guidesym value     -21.26303846     for aa     0.7783599149       -0.5187804965        0.2697802024     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9971260     RMS=    0.7083732202E-02
guidesymcheck> mean and sd:         0.4055841098        0.2954839788 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4165003126        0.3333311739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6946 E=    -121.049839343431     steps=   57 RMS= 0.75399E-02 Markov E=    -120.997126028119     t=      426.4
guidesymopt> initial guidesym value for identity orientation=    -20.24166844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35377450    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12862090     iterations=     9 aa     -2.13536        -1.62164         1.29355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74007323     iterations=    14 aa      2.33601        0.119173         1.22579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05799063     iterations=    12 aa      1.15280       -0.547431        -2.27299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11569487     iterations=     8 aa     0.536950         1.52239        0.725090    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12862090     iterations=    23 aa    -0.383064        -1.07934        -2.15485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47441900     iterations=    11 aa     -1.28018        0.155997        0.240073    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12862090     iterations=    11 aa     0.892955       -0.289513        0.779875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45684253     iterations=    10 aa     0.943199       -0.774781       -0.597963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52736357     iterations=     6 aa    -0.698321        0.450216         2.96277    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12862090     iterations=    26 aa     -2.14181        0.736575        0.435660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41647511     iterations=    12 aa    -0.199067        0.814035         1.15787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32307437     iterations=     8 aa      1.22893        0.758997        0.441702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35016020     iterations=     9 aa    -0.478482        -1.84918        -1.34563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32307437     iterations=    13 aa      1.11148        0.957844        0.699579    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45684253     iterations=    14 aa      1.22429        0.337860         1.07236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88888646     iterations=    14 aa    -0.994990        0.355872        -2.08085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52736357     iterations=    13 aa      1.13193        -2.51677        0.634406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88888646     iterations=    11 aa    -0.963138        0.686139E-01    -1.58611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05799063     iterations=    12 aa     -2.26118       -0.252144       -0.796170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71753192     iterations=    28 aa     -1.10149       -0.312003         1.86655    
guidesymopt> BEST orientation guidesym value     -21.12862090     for aa     -2.141810320        0.7365752750        0.4356598780     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0498393     RMS=    0.7539903333E-02
guidesymcheck> mean and sd:         0.4339002182        0.3288585933 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4103869926        0.2907972421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6947 E=    -120.996379959702     steps=   61 RMS= 0.72803E-02 Markov E=    -121.049839343431     t=      426.5
guidesymopt> initial guidesym value for identity orientation=    -20.28037569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34031553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79856004     iterations=     9 aa    -0.212416E-01    -2.33466       -0.914316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27555437     iterations=    15 aa     -1.88420         1.21041        0.186456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35673151     iterations=     7 aa     0.788188        -1.43149       -0.932040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49212958     iterations=     9 aa    -0.958976E-01    -2.52624        0.778824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59076252     iterations=    12 aa      1.80478        -2.21460        0.760225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22389993     iterations=    10 aa      2.12714       -0.744048        -2.13389    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27555437     iterations=    24 aa     -2.13049        0.776127        0.424064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27952350     iterations=    10 aa    -0.718091         1.41106         1.01393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27857070     iterations=    11 aa     0.849400         1.92355         1.52046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34372877     iterations=     8 aa    -0.565626         2.34721         1.68699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50218230     iterations=    12 aa    -0.933131        -1.21812        -1.55754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07568614     iterations=    15 aa     -2.34324        0.278342E-02   -0.933113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50218230     iterations=     9 aa    -0.765121        -1.27719        -1.37659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79856004     iterations=    12 aa      1.16700        -1.85060       -0.303320    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27555437     iterations=    15 aa     0.444323       -0.810232       -0.607497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27952350     iterations=    11 aa    -0.794199        -1.46904       -0.502364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42025890     iterations=    17 aa     0.901837         2.39573       -0.549861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57820466     iterations=     6 aa     -1.09308        -1.05166        -2.19692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45578743     iterations=     9 aa     0.880215         1.22270         1.08803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05696383     iterations=     9 aa    -0.729345       -0.502887       -0.361450    
guidesymopt> BEST orientation guidesym value     -21.27555437     for aa     -2.130488358        0.7761270821        0.4240642652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9963800     RMS=    0.7280334297E-02
guidesymcheck> mean and sd:         0.4329313228        0.3492582501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4300252342        0.3217195643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6948 E=    -120.189368986118     steps=   90 RMS= 0.55876E-02 Markov E=    -120.996379959702     t=      426.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6949 E=    -120.446407330760     steps=   95 RMS= 0.66685E-02 Markov E=    -120.996379959702     t=      426.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6950 E=    -120.847362991009     steps=   73 RMS= 0.66973E-02 Markov E=    -120.996379959702     t=      426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6951 E=    -120.678397860430     steps=  103 RMS= 0.74258E-02 Markov E=    -120.996379959702     t=      426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6952 E=    -119.205693931354     steps=   86 RMS= 0.68908E-02 Markov E=    -120.996379959702     t=      426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6953 E=    -120.664668982628     steps=   93 RMS= 0.63300E-02 Markov E=    -120.996379959702     t=      426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6954 E=    -120.973877072971     steps=   74 RMS= 0.59625E-02 Markov E=    -120.996379959702     t=      426.9
guidesymopt> initial guidesym value for identity orientation=    -20.23030165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02199815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75174025     iterations=    11 aa      2.22893       -0.410517        0.618555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63542293     iterations=    10 aa    -0.706777        -1.22272       -0.884314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83292069     iterations=    11 aa      1.88192       -0.982066        0.712340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69153012     iterations=     8 aa    -0.784304         1.81223       -0.700491E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26030064     iterations=    11 aa     0.608491        -2.27280        0.369374E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40491610     iterations=     6 aa    -0.132477        0.911782E-01     2.33494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52718477     iterations=     7 aa     0.263476         2.37900        -1.61335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40732454     iterations=    13 aa     -1.22446         1.54458        -1.62386    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09889103     iterations=    13 aa     -1.69055        -1.38111       -0.219148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02199815     iterations=    16 aa      1.41241        -2.74510        -1.44525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75174025     iterations=    16 aa     -1.96288        -2.02176        -1.44308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83292069     iterations=    10 aa     0.665725         1.11984        -1.84306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40732454     iterations=     8 aa     0.237938         1.81215         1.87711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60228098     iterations=     9 aa    -0.123965        -2.63970        0.410608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63542293     iterations=    13 aa      1.17284         1.48394       -0.949867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50317484     iterations=    19 aa      1.57525        0.595587        0.830736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52718477     iterations=     8 aa     0.600110         1.67502         2.57279    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27379738     iterations=    19 aa     0.688365       -0.604140        0.574411E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02199815     iterations=    16 aa    -0.477272         2.40481         1.00305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50317484     iterations=     8 aa     -1.53137       -0.193956        0.490864    
guidesymopt> BEST orientation guidesym value     -21.27379738     for aa     0.6883650624       -0.6041398823        0.5744110478E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9738771     RMS=    0.5962497829E-02
guidesymcheck> mean and sd:         0.4173158710        0.2997871759 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4203860631        0.3353751372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4982564649        2.2894073773       -3.8007577836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6955 E=    -118.728495545832     steps=   80 RMS= 0.68749E-02 Markov E=    -120.973877072971     t=      427.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6956 E=    -121.267585072526     steps=   74 RMS= 0.64867E-02 Markov E=    -120.973877072971     t=      427.0
guidesymopt> initial guidesym value for identity orientation=    -20.03760475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72144591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55240262     iterations=    11 aa      1.93506       -0.915470        0.396471    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72144591     iterations=    10 aa     -1.85266         1.26762       -0.877282E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05423255     iterations=    12 aa     0.909896E-02    -1.67655        0.268801    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77926958     iterations=    19 aa    -0.725620       -0.673412       -0.123502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24933278     iterations=    11 aa      1.27275       -0.836697E-02    0.497676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01552932     iterations=     9 aa    -0.103106         2.05138        -2.03910    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89245775     iterations=    10 aa      1.17334       -0.314705        -1.95904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05423255     iterations=     9 aa     -2.28936        0.380929        -2.10216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28124321     iterations=    14 aa     0.542521E-01    0.152382       -0.234257    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89245775     iterations=    10 aa     0.293182        0.996006        0.834818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31581645     iterations=    16 aa    -0.213877       -0.546878       -0.681135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19151260     iterations=    12 aa      2.69773        0.934675       -0.136469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55240262     iterations=    14 aa    -0.161838         1.08363        -1.16993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72144591     iterations=    15 aa     0.336430         2.54579        -1.14589    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89245775     iterations=     9 aa     -2.27802       -0.972549E-01   -0.884896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72144591     iterations=    16 aa     0.847006       -0.310718        0.311678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55240262     iterations=     9 aa      2.21835       -0.189100        0.800420    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04040351     iterations=    12 aa      1.56726        -1.19255        -1.01618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11951548     iterations=     8 aa     -2.29499        0.567451E-01    -1.58007    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89245775     iterations=     9 aa     -2.23586       -0.271711       -0.802936    
guidesymopt> BEST orientation guidesym value     -20.89245775     for aa      1.173338701       -0.3147053244        -1.959035036     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2675851     RMS=    0.6486694052E-02
guidesymcheck> mean and sd:         0.4312155612        0.3181769114 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314070797        0.3410296852 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6167181874        2.5345506745       -3.7100680327
       6        1.6987624198        2.6103587259       -3.6477601903
guidesymcheck> suggest replacing atom        6 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6957 E=     -120.9380935303 steps=   65 RMS= 0.64395E-02                               t=      427.1
guidesymcheck> suggest replacing atom       28 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6958 E=     -119.8614707803 steps=   47 RMS= 0.79461E-02                               t=      427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6959 E=    -119.872524627393     steps=   91 RMS= 0.57585E-02 Markov E=    -121.267585072526     t=      427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6960 E=    -120.291843857740     steps=  116 RMS= 0.70622E-02 Markov E=    -121.267585072526     t=      427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6961 E=    -118.877503297348     steps=  101 RMS= 0.72857E-02 Markov E=    -121.267585072526     t=      427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6962 E=    -119.313604874259     steps=  153 RMS= 0.52014E-02 Markov E=    -121.267585072526     t=      427.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6963 E=    -121.358910025343     steps=   92 RMS= 0.65230E-02 Markov E=    -121.267585072526     t=      427.4
guidesymopt> initial guidesym value for identity orientation=    -20.03865328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92469023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18677186     iterations=     8 aa      1.30782         1.67627        0.654572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91697621     iterations=    11 aa     0.779654        -1.12723         2.45003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31396453     iterations=    10 aa      2.18019        0.889994        -1.84592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91697621     iterations=    15 aa     -1.07474       -0.119531        -1.24605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51651822     iterations=     8 aa      1.32278        -1.68540       -0.179953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18666467     iterations=    13 aa    -0.253778       -0.180564       -0.354395E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98455058     iterations=     7 aa      1.49449        -1.22493         1.14152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18633468     iterations=     7 aa     -2.22899       -0.208232        -1.45658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18633468     iterations=    12 aa     -1.51582        -1.26938       -0.737520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18633468     iterations=    12 aa    -0.861217        -1.70559       -0.198171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02355147     iterations=     8 aa     0.254637        -1.67889        0.480347    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51651822     iterations=    12 aa     -1.12132       -0.732758         2.36907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85957162     iterations=    13 aa     0.852817        0.522251       -0.526677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91697621     iterations=    13 aa    -0.526627       -0.864955        0.416451    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92469023     iterations=    21 aa      1.01219        0.667001         2.35848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85957162     iterations=    11 aa     0.832293        0.549219       -0.464780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23089864     iterations=    13 aa    -0.590347       -0.561423E-02    0.335802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51651822     iterations=     8 aa     -1.11855       -0.750352         2.38902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18633468     iterations=     9 aa     0.152075         1.23376        0.344896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51651822     iterations=    13 aa     -1.37567        -2.20802        -1.40174    
guidesymopt> BEST orientation guidesym value     -20.92469023     for aa     -1.844159977        -2.127920272         1.393303275     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3589100     RMS=    0.6522962417E-02
guidesymcheck> mean and sd:         0.4309044632        0.3231200557 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440311662        0.3425014950 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6964 E=    -121.357691145046     steps=   56 RMS= 0.70257E-02 Markov E=    -121.358910025343     t=      427.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6965 E=    -121.358241723918     steps=   59 RMS= 0.78002E-02 Markov E=    -121.357691145046     t=      427.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6966 E=    -120.393870126861     steps=  115 RMS= 0.52399E-02 Markov E=    -121.358241723918     t=      427.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6967 E=    -119.842092777626     steps=  118 RMS= 0.68182E-02 Markov E=    -121.358241723918     t=      427.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6968 E=    -120.437829246503     steps=  100 RMS= 0.78208E-02 Markov E=    -121.358241723918     t=      427.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6969 E=    -120.300345635003     steps=   99 RMS= 0.64644E-02 Markov E=    -121.358241723918     t=      427.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6970 E=    -120.046283537337     steps=  109 RMS= 0.79681E-02 Markov E=    -121.358241723918     t=      427.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6971 E=    -121.359002000108     steps=   70 RMS= 0.64370E-02 Markov E=    -121.358241723918     t=      427.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6972 E=    -120.112887226687     steps=   69 RMS= 0.60118E-02 Markov E=    -121.359002000108     t=      427.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6973 E=    -120.686926881736     steps=  155 RMS= 0.71715E-02 Markov E=    -121.359002000108     t=      428.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6974 E=    -120.657588470189     steps=   62 RMS= 0.56874E-02 Markov E=    -121.359002000108     t=      428.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6975 E=    -120.310041170199     steps=  110 RMS= 0.76307E-02 Markov E=    -121.359002000108     t=      428.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6976 E=    -118.767159885411     steps=  144 RMS= 0.65509E-02 Markov E=    -121.359002000108     t=      428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6977 E=    -121.268929463678     steps=   64 RMS= 0.52863E-02 Markov E=    -121.359002000108     t=      428.2
guidesymopt> initial guidesym value for identity orientation=    -20.01016634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72649971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20977294     iterations=    13 aa      1.95659        -1.04450        -1.02493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79627235     iterations=    10 aa     -1.14809        0.337170        -2.00887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55679692     iterations=    15 aa      2.04938       -0.688182        0.532937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28920462     iterations=    15 aa     0.637518        -2.35543        0.598318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55679692     iterations=    11 aa      2.19657       -0.274037        0.757685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72649971     iterations=    16 aa     0.138306        -1.04305        -1.73484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03603958     iterations=     8 aa    -0.855377        0.284941         1.95490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34480389     iterations=    11 aa      2.48995        0.191557        -2.11037    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85765188     iterations=    19 aa      1.17676       -0.388861        -2.05146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55679692     iterations=     8 aa     0.370098         1.18740        -1.96230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29466965     iterations=    14 aa     0.104658         1.95884         1.90503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79627235     iterations=    11 aa    -0.319601       -0.956643        0.774370    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85765188     iterations=    17 aa      1.04655        0.212920        -1.13347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55679692     iterations=    19 aa      2.18647       -0.310612        0.738981    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79627235     iterations=    12 aa    -0.595089E-01    -1.05526         1.25769    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85765188     iterations=     8 aa     -1.93634       -0.970479       -0.418088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72649971     iterations=    28 aa     0.231623       -0.996164        -1.56012    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85765188     iterations=     9 aa     -2.32757        0.254322        -1.03332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35976594     iterations=     7 aa      1.87986        0.550675        0.792216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35976594     iterations=    17 aa      1.59977        -1.01508       -0.362325    
guidesymopt> BEST orientation guidesym value     -20.85765188     for aa     -1.936340978       -0.9704793152       -0.4180884895     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2689295     RMS=    0.5286281531E-02
guidesymcheck> mean and sd:         0.4407287690        0.3498422377 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.5688634382        1.5688634382       -3.6483212568
      28        1.7366816097        1.7366816097       -3.7120381034
guidesymcheck> suggest replacing atom       28 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6978 E=     -119.8613585253 steps=   49 RMS= 0.76198E-02                               t=      428.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       6979 E=     -120.7075408028 steps=   49 RMS= 0.62647E-02                               t=      428.3
guidesymcheck> mean and sd:         0.4311787122        0.3122990737 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6980 E=    -119.714087838621     steps=   88 RMS= 0.63922E-02 Markov E=    -121.268929463678     t=      428.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6981 E=    -120.781451474569     steps=   64 RMS= 0.68308E-02 Markov E=    -121.268929463678     t=      428.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6982 E=    -121.268165037755     steps=  111 RMS= 0.62815E-02 Markov E=    -121.268929463678     t=      428.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6983 E=    -121.358596358369     steps=  102 RMS= 0.60044E-02 Markov E=    -121.268165037755     t=      428.6
guidesymopt> initial guidesym value for identity orientation=    -20.04838178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81112093    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81112093     iterations=    27 aa     0.103011        -1.02513        -1.73536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21345206     iterations=     7 aa     -2.05422       -0.964884        0.566746    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85691881     iterations=     9 aa     -2.16585       -0.552890       -0.670144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52422149     iterations=     8 aa      1.33514        -1.67281       -0.173820    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85691881     iterations=    11 aa    -0.862351         1.06224         2.51246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81112093     iterations=    19 aa    -0.436325         2.37498       -0.874796    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89975144     iterations=     7 aa     -1.13636        0.106556        -1.63655    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95992947     iterations=    21 aa     -1.13441        -2.90072         1.45367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89975144     iterations=    13 aa      2.11918        -1.62147        -1.45404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85691881     iterations=     9 aa     0.754600        0.640155       -0.253017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89975144     iterations=    14 aa     -1.13843        0.832562        -2.55210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27057394     iterations=    11 aa     0.119422        0.724040         1.57983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52422149     iterations=    13 aa      1.20177        -1.77928       -0.266718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52422149     iterations=    10 aa     -1.14561       -0.485458         2.06336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43948010     iterations=     9 aa      1.83016        0.869733        0.975574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27508207     iterations=     8 aa      1.46606       -0.787790        -1.11565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85691881     iterations=     9 aa    -0.221226         1.10903         1.68136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52422149     iterations=     5 aa     -1.13462       -0.201432         1.67185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33532428     iterations=    13 aa     -1.23605         1.37679        0.671968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85691881     iterations=     9 aa     -2.36179        0.616137        -1.16754    
guidesymopt> BEST orientation guidesym value     -20.95992947     for aa     -1.134411374        -2.900715071         1.453672931     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3585964     RMS=    0.6004442878E-02
guidesymcheck> mean and sd:         0.4306854024        0.3290495248 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4457746986        0.3464412805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5002336780        1.5299109733       -3.8255309388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6984 E=    -119.457137504922     steps=  104 RMS= 0.79151E-02 Markov E=    -121.358596358369     t=      428.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6985 E=    -121.059246301585     steps=   61 RMS= 0.63862E-02 Markov E=    -121.358596358369     t=      428.7
guidesymopt> initial guidesym value for identity orientation=    -20.15272560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16717835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16717835     iterations=    32 aa    -0.404186        -1.09762        -2.19984    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68539436     iterations=    14 aa    -0.971714        0.290182        0.769991    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16717835     iterations=     8 aa    -0.404810        -1.09765        -2.20070    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16717835     iterations=    11 aa      2.29035         1.86873        -1.44749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54348704     iterations=     7 aa      2.35100        0.154687         1.23332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28498152     iterations=    14 aa      1.28029        -1.69111         1.22915    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16717835     iterations=    11 aa     0.763867       -0.520186        0.221976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28498152     iterations=    10 aa      1.84117        -1.35762         1.54064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33941547     iterations=    15 aa    -0.460439         3.24598       -0.676740E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68539436     iterations=    12 aa      2.23642         1.05002         1.21207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63131046     iterations=     6 aa    -0.181641        0.571858         1.68177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54348704     iterations=    10 aa     0.810144         1.07367        -2.11555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99811438     iterations=    13 aa      1.14907       -0.863674        -2.69131    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16717835     iterations=    20 aa     0.962702        0.914222         2.66087    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16717835     iterations=    12 aa     0.896085       -0.300014        0.730929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63131046     iterations=    17 aa      3.32253         1.06785        0.612542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43801934     iterations=    12 aa     0.654963        0.101051       -0.933262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30479841     iterations=     8 aa      1.37173       -0.971313        -1.30868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47214789     iterations=     8 aa    -0.610456        -2.28942        0.148961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28498152     iterations=    17 aa     -1.08040        -1.59076       -0.399664    
guidesymopt> BEST orientation guidesym value     -21.16717835     for aa     0.8960847937       -0.3000143831        0.7309292297     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0592463     RMS=    0.6386235495E-02
guidesymcheck> mean and sd:         0.4036574244        0.3034515263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4594460620        1.4594460620       -3.8593345698
guidesymcheck> mean and sd:         0.4095565465        0.3196808174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4085420488        1.4736993053       -3.4653839170
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6986 E=    -119.707326579621     steps=   79 RMS= 0.57618E-02 Markov E=    -121.059246301585     t=      428.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6987 E=    -121.048835666588     steps=   82 RMS= 0.54099E-02 Markov E=    -121.059246301585     t=      428.8
guidesymopt> initial guidesym value for identity orientation=    -19.92762168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93708107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85080988     iterations=     8 aa      1.14860       -0.559603        -2.39892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19167454     iterations=     9 aa     0.494551E-01     1.29307        0.339308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29167330     iterations=    16 aa     -2.28524       -0.748659E-01     1.77339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36056985     iterations=     9 aa     -2.39714       -0.726807         1.63097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19167454     iterations=    32 aa     0.404694         1.22267       -0.143373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14384374     iterations=    11 aa     0.189636       -0.456357         2.82346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17847196     iterations=     9 aa     -2.33718         1.55471       -0.853951    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50373702     iterations=    11 aa      2.18367         1.26002         1.21370    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93708107     iterations=    10 aa    -0.842710       -0.525026       -0.556205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15808216     iterations=    11 aa     -1.45689       -0.103449         2.14273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29167330     iterations=     9 aa      1.68969         1.29778        -1.53866    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93708107     iterations=    18 aa     -1.15842        0.316381        -2.03606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95913309     iterations=     8 aa     -1.15684        -2.11139       -0.458422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70783414     iterations=    27 aa    -0.931388E-03   -0.993072        -2.05014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19167454     iterations=    20 aa      2.32116       -0.755476         1.82431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83414367     iterations=    16 aa    -0.492772        -1.09133        -2.34376    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93708107     iterations=    10 aa      2.35598       -0.904653        -1.26535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03821719     iterations=    10 aa     0.515055E-01    -1.70100        -1.54675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70783414     iterations=     9 aa      2.00061         2.32647        -1.28627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05686081     iterations=     8 aa      2.07031       -0.697556       -0.559874    
guidesymopt> BEST orientation guidesym value     -20.93708107     for aa     -1.158417524        0.3163808023        -2.036056455     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0488357     RMS=    0.5409901051E-02
guidesymcheck> mean and sd:         0.4050980106        0.2823697019 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4115355626        0.3091230745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6447732434        2.0582000223       -3.7559397270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6988 E=    -120.697218389474     steps=  104 RMS= 0.63402E-02 Markov E=    -121.048835666588     t=      428.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6989 E=    -119.349199562521     steps=   88 RMS= 0.62953E-02 Markov E=    -121.048835666588     t=      429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6990 E=    -120.110599837390     steps=   84 RMS= 0.71411E-02 Markov E=    -121.048835666588     t=      429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6991 E=    -119.672464318020     steps=   85 RMS= 0.70490E-02 Markov E=    -121.048835666588     t=      429.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6992 E=    -119.443575239599     steps=   78 RMS= 0.68191E-02 Markov E=    -121.048835666588     t=      429.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6993 E=    -120.743725956540     steps=   91 RMS= 0.70810E-02 Markov E=    -121.048835666588     t=      429.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6994 E=    -121.045526006543     steps=   62 RMS= 0.78937E-02 Markov E=    -121.048835666588     t=      429.2
guidesymopt> initial guidesym value for identity orientation=    -20.03802029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97935264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52908667     iterations=    10 aa     0.377466        0.379918       -0.596467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23327795     iterations=     7 aa     -1.00525         1.71867        -1.87097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17101896     iterations=     8 aa     0.264328         1.17281         2.48439    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97935264     iterations=    16 aa     -1.16152        0.348180        -2.03397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74356031     iterations=    17 aa     -1.14858        -2.87496         1.46297    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97935264     iterations=    18 aa     -1.25694         2.19821         1.29591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32657197     iterations=    11 aa      1.33533        -2.54851       -0.299731    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97935264     iterations=    11 aa      2.22514        -1.40734        -1.39777    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97935264     iterations=    11 aa     0.109643        -1.09765         1.51613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87365133     iterations=    14 aa    -0.560538         1.10150         2.19714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13173127     iterations=     7 aa    -0.273090        0.806499        0.655263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32657197     iterations=    14 aa    -0.231375        0.239114       -0.803730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53930032     iterations=    15 aa     -1.19273       -0.510165         2.26669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87365133     iterations=    18 aa    -0.881312        -2.01083        0.380394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23327795     iterations=     9 aa      1.55472        0.107446       -0.262064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13173127     iterations=    13 aa    -0.805425        0.557150         1.84245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64754295     iterations=    19 aa     0.691218       -0.546604       -0.359863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64754295     iterations=    15 aa     0.795632        0.832474         2.35855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26035255     iterations=    11 aa    -0.213397E-01    0.128218        0.231064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13173127     iterations=    10 aa      2.36585        -1.09720         1.06011    
guidesymopt> BEST orientation guidesym value     -20.97935264     for aa     -1.256936582         2.198214593         1.295913164     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0455260     RMS=    0.7893708653E-02
guidesymcheck> mean and sd:         0.4157115950        0.3196320474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5852836808        1.5852836808       -3.6781000889
guidesymcheck> mean and sd:         0.4017637254        0.2848608956 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6995 E=    -118.779308421988     steps=   93 RMS= 0.79699E-02 Markov E=    -121.045526006543     t=      429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6996 E=    -119.555018387429     steps=  108 RMS= 0.61572E-02 Markov E=    -121.045526006543     t=      429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6997 E=    -119.737325983952     steps=  132 RMS= 0.74995E-02 Markov E=    -121.045526006543     t=      429.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6998 E=    -121.016578865864     steps=  104 RMS= 0.40042E-02 Markov E=    -121.045526006543     t=      429.5
guidesymopt> initial guidesym value for identity orientation=    -20.03179552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01501846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48111467     iterations=     9 aa     0.298239        0.442912       -0.269133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27683116     iterations=     9 aa      1.13550         1.83005        -2.05768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84942717     iterations=    14 aa     0.632136         2.42299        -1.13007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19265109     iterations=     8 aa     0.277970E-01     1.28451        0.261141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29635450     iterations=     9 aa     0.946214         1.20647         1.06190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50257873     iterations=     9 aa     -1.04435       -0.325667         1.80200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50257873     iterations=    47 aa    -0.920939        0.269780        0.733674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14791489     iterations=     7 aa    -0.123982        0.875351E-01     2.26657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50257873     iterations=    12 aa     -1.02588       -0.605196         2.20828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11733256     iterations=    14 aa    -0.525133       -0.399704        0.401522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20092371     iterations=     7 aa      1.59523         2.30547        0.170877    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01501846     iterations=    13 aa      1.86065        -2.22305        -1.50262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50257873     iterations=     8 aa      1.89270        -1.14054        0.155321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81313373     iterations=    18 aa    -0.632810        -2.15339        0.551460    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01501846     iterations=    16 aa     0.794562        -1.05598         2.48343    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01501846     iterations=    21 aa     0.273663         2.24892        0.687571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29635450     iterations=     8 aa     0.483400         1.60851         1.63569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11228298     iterations=     9 aa     0.197307E-01   -0.372882        -1.54726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84942717     iterations=    15 aa     -2.16476        -1.46356         1.26379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81313373     iterations=     9 aa    -0.499889         1.10025         2.18921    
guidesymopt> BEST orientation guidesym value     -21.01501846     for aa     0.7945616975        -1.055977623         2.483434707     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0165789     RMS=    0.4004223557E-02
guidesymcheck> mean and sd:         0.3775241415        0.2547934926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.2601892077        1.2601892077       -3.4374420078
guidesymcheck> mean and sd:         0.3870611969        0.2882050706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4899157120        2.2783411572       -3.5010995211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       6999 E=    -119.039894345807     steps=   83 RMS= 0.62271E-02 Markov E=    -121.016578865864     t=      429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7000 E=    -119.103667653844     steps=  155 RMS= 0.75128E-02 Markov E=    -121.016578865864     t=      429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7001 E=    -121.015913661375     steps=   79 RMS= 0.74528E-02 Markov E=    -121.016578865864     t=      429.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7002 E=    -120.906612570483     steps=  123 RMS= 0.72200E-02 Markov E=    -121.015913661375     t=      429.8
guidesymopt> initial guidesym value for identity orientation=    -20.04051192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04332825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80554048     iterations=     6 aa    -0.356466         1.07821         1.93305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79122223     iterations=    11 aa      1.02281        0.102597         1.49561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08008883     iterations=    11 aa     -1.72000       -0.323706         1.33927    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90524448     iterations=     9 aa     -1.95261         1.97794         1.44044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67481463     iterations=    11 aa     -1.04726        0.111700E-01     1.27757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31491077     iterations=    16 aa      1.32065       -0.883111        -1.33129    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90524448     iterations=     9 aa      2.27975        0.243126       -0.751616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99860711     iterations=     7 aa     0.918289       -0.659293       -0.724974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13548736     iterations=     8 aa      1.75710        -1.18569         1.54614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79122223     iterations=    27 aa     0.370050       -0.882434       -0.854906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67481463     iterations=    14 aa    -0.186415         1.02699        -1.24974    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90524448     iterations=    14 aa      2.15911        0.615464       -0.571470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80554048     iterations=    14 aa      1.08145       -0.848867        -2.67453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20583694     iterations=    11 aa    -0.494237       -0.602045         1.50864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03897763     iterations=     9 aa    -0.344380         1.19400       -0.140261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79122223     iterations=    12 aa     0.522844       -0.775828       -0.492908    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90524448     iterations=    15 aa    -0.682351       -0.670130       -0.270971E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67481463     iterations=     8 aa     -1.09034       -0.332199         1.82562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16248291     iterations=    14 aa     -2.08644        -2.30584       -0.753720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26700918     iterations=    14 aa     0.631639       -0.210198        -1.82288    
guidesymopt> BEST orientation guidesym value     -20.90524448     for aa    -0.6823514068       -0.6701302308       -0.2709711661E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9066126     RMS=    0.7220025835E-02
guidesymcheck> mean and sd:         0.3886141577        0.2602774021 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.1884292283        1.1884292283       -2.7312211591
guidesymcheck> mean and sd:         0.4075533058        0.2919634439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7003 E=    -118.792424880645     steps=  102 RMS= 0.63004E-02 Markov E=    -120.906612570483     t=      429.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7004 E=    -118.999144541604     steps=   94 RMS= 0.62852E-02 Markov E=    -120.906612570483     t=      429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7005 E=    -120.210086033786     steps=  142 RMS= 0.76999E-02 Markov E=    -120.906612570483     t=      430.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7006 E=    -119.679790415305     steps=  153 RMS= 0.65009E-02 Markov E=    -120.906612570483     t=      430.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7007 E=    -119.419059957852     steps=   88 RMS= 0.70813E-02 Markov E=    -120.906612570483     t=      430.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7008 E=    -120.640542706591     steps=   64 RMS= 0.63041E-02 Markov E=    -120.906612570483     t=      430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7009 E=    -119.923796429074     steps=  137 RMS= 0.58920E-02 Markov E=    -120.906612570483     t=      430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7010 E=    -118.785273558999     steps=  156 RMS= 0.68032E-02 Markov E=    -120.906612570483     t=      430.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7011 E=    -120.651092789410     steps=  121 RMS= 0.68489E-02 Markov E=    -120.906612570483     t=      430.4
guidesymopt> initial guidesym value for identity orientation=    -20.03659796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88974762    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90920573     iterations=    12 aa     0.344049         2.29434        0.603793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95856941     iterations=    25 aa      1.01737        0.729180         2.42168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90920573     iterations=    15 aa    -0.473025       -0.764573        0.312849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90920573     iterations=    13 aa    -0.819340         2.36430         1.04515    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04182806     iterations=    11 aa     -1.87386         2.17161        -1.52063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18739291     iterations=    12 aa    -0.658596       -0.501369         1.14780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06286452     iterations=     7 aa    -0.792482E-01    0.230480        0.409441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90920573     iterations=    13 aa    -0.843319       -0.372744       -0.805517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95856941     iterations=    13 aa     -2.01719        0.943700        0.307730    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29613108     iterations=    15 aa    -0.197818       -0.126001         1.70784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27055688     iterations=     9 aa    -0.640372         2.95848        0.175401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88974762     iterations=     7 aa    -0.865352        0.366752        0.749226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03982088     iterations=    14 aa      1.27668         1.21790         1.26842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88974762     iterations=    21 aa    -0.893444        0.316224        0.861357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00248352     iterations=    12 aa     -1.41842        -1.45157         1.32794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06286452     iterations=     9 aa    -0.210221        0.166265         1.54411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48285346     iterations=    11 aa     -1.02587        -1.61955         1.07588    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90920573     iterations=     9 aa     0.510193E-01   -0.983814         1.43404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00248352     iterations=     8 aa      1.33490       -0.132667        0.127156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01109192     iterations=     8 aa    -0.456786       -0.528122        -1.44903    
guidesymopt> BEST orientation guidesym value     -21.04182806     for aa     -1.873864578         2.171608403        -1.520628568     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6510928     RMS=    0.6848903590E-02
guidesymcheck> mean and sd:         0.3887881880        0.2748818104 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3982751610        0.2888977557 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7012 E=    -120.454353471745     steps=  152 RMS= 0.72996E-02 Markov E=    -120.651092789410     t=      430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7013 E=    -120.647174562843     steps=   63 RMS= 0.69702E-02 Markov E=    -120.651092789410     t=      430.5
guidesymopt> initial guidesym value for identity orientation=    -20.07638570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02767248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00209043     iterations=    14 aa    -0.811070        -1.09568        -2.64416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11407459     iterations=    11 aa     0.635535         1.97026         1.91901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00209043     iterations=    30 aa     -2.28177        0.186454        0.710626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46219737     iterations=    15 aa    -0.402784        -2.05400         1.55310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32872183     iterations=     8 aa     0.127774       -0.165053         2.73319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56862253     iterations=    12 aa      1.36492         2.45653         1.88483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37737988     iterations=     9 aa      2.04264        -2.11965       -0.139554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32872183     iterations=     9 aa     0.615631        -3.16923       -0.189718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22037065     iterations=     9 aa     -1.34433       -0.418488       -0.962811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22037065     iterations=     7 aa     -1.18317       -0.683125       -0.593322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00209043     iterations=    15 aa     0.232245         2.38565       -0.991302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94293692     iterations=    10 aa     -1.11895        -1.15770        -2.07987    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06579045     iterations=    11 aa     -1.62256        -1.42824       -0.106372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00209043     iterations=    16 aa     0.878189         1.27543         2.99217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00209043     iterations=    12 aa     -2.31612       -0.355691E-02    0.795010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07348272     iterations=     8 aa    -0.963000         1.30258       -0.391606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87561598     iterations=    14 aa     -1.07384        0.396337        -2.14842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46219737     iterations=     9 aa     -1.78026        0.351385       -0.621181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26977186     iterations=    10 aa     0.555960         1.61037       -0.662788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26977186     iterations=    26 aa      1.74534       -0.492409         1.84064    
guidesymopt> BEST orientation guidesym value     -21.06579045     for aa     -1.622557536        -1.428244627       -0.1063721219     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6471746     RMS=    0.6970210917E-02
guidesymcheck> mean and sd:         0.3859638757        0.2793386126 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4182827533        0.3354118037 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7014 E=    -119.078077023095     steps=   84 RMS= 0.72739E-02 Markov E=    -120.647174562843     t=      430.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7015 E=    -119.648273890450     steps=   74 RMS= 0.77625E-02 Markov E=    -120.647174562843     t=      430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7016 E=    -119.958602946017     steps=   81 RMS= 0.62081E-02 Markov E=    -120.647174562843     t=      430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7017 E=    -119.747058390276     steps=   92 RMS= 0.66245E-02 Markov E=    -120.647174562843     t=      430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7018 E=    -119.342163219994     steps=  118 RMS= 0.58593E-02 Markov E=    -120.647174562843     t=      430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7019 E=    -119.982566144433     steps=   80 RMS= 0.70468E-02 Markov E=    -120.647174562843     t=      430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7020 E=    -120.032349386057     steps=   79 RMS= 0.77323E-02 Markov E=    -120.647174562843     t=      430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7021 E=    -118.639355162119     steps=  164 RMS= 0.55399E-02 Markov E=    -120.647174562843     t=      431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7022 E=    -120.382183423321     steps=  125 RMS= 0.79455E-02 Markov E=    -120.647174562843     t=      431.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7023 E=    -119.801356665877     steps=  149 RMS= 0.54161E-02 Markov E=    -120.647174562843     t=      431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7024 E=    -121.009014225575     steps=  101 RMS= 0.67094E-02 Markov E=    -120.647174562843     t=      431.2
guidesymopt> initial guidesym value for identity orientation=    -20.16974988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93521337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20810676     iterations=    11 aa     -1.16850        -1.03274         1.29544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14968136     iterations=    12 aa     -1.37221        -1.00355         1.18555    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93521337     iterations=     7 aa     0.746320        0.660069       -0.418826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09956917     iterations=    15 aa     -1.27175         1.69070        -1.00762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20810676     iterations=     7 aa    -0.752864         1.47588        -1.64266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72807727     iterations=    17 aa     -1.19991        0.510103E-01     1.28222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67994917     iterations=    14 aa    -0.826122        -1.10420        -2.66125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72807727     iterations=    11 aa      1.15030        -1.68883       -0.261966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58607581     iterations=    17 aa     0.392199         1.68594       -0.437773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30138832     iterations=     8 aa     -1.32722       -0.869623        -2.30211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67994917     iterations=    14 aa     -2.13950        -1.50700         1.31490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58607581     iterations=    10 aa    -0.978785        -1.20254        -1.21710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18257767     iterations=     9 aa     0.643981E-01    0.337509E-01    -1.21924    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93521337     iterations=     8 aa     0.514914        0.844436        0.129574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72807727     iterations=     7 aa     0.327858         1.27906        -1.85893    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93521337     iterations=    18 aa      1.12068        0.638858E-01    -1.62653    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93521337     iterations=    11 aa     -1.55323        -1.50242       -0.212783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84233225     iterations=    10 aa    -0.238057       -0.959787         1.04002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29196762     iterations=    11 aa     0.369188E-01   -0.198390         2.30218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15519377     iterations=    13 aa     0.928962        -2.76449        0.128544    
guidesymopt> BEST orientation guidesym value     -20.93521337     for aa      1.120682922        0.6388584150E-01    -1.626529320     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0090142     RMS=    0.6709441972E-02
guidesymcheck> mean and sd:         0.3940736947        0.2571340870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3312455298        1.3312455298       -3.5092507746
guidesymcheck> mean and sd:         0.4388048171        0.3226025163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4877199183        2.4321718938       -3.0394282308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7025 E=    -119.828057332987     steps=   99 RMS= 0.66684E-02 Markov E=    -121.009014225575     t=      431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7026 E=    -120.939344540699     steps=  104 RMS= 0.77468E-02 Markov E=    -121.009014225575     t=      431.4
guidesymopt> initial guidesym value for identity orientation=    -19.99829900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23111825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75386241     iterations=     9 aa    -0.179855E-01     1.03091        -1.59729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63118751     iterations=     6 aa      1.08965         1.43805       -0.909953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11343104     iterations=    19 aa    -0.314596       -0.133175       -0.404100    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75386241     iterations=    11 aa      2.21843       -0.506247        0.499578    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83233063     iterations=    14 aa     -2.41526         1.06556        -1.34111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75386241     iterations=    24 aa    -0.700631E-01     1.01416        -1.50380    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83233063     iterations=    23 aa     -1.83621        -1.23975       -0.408771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59193149     iterations=    19 aa     0.271540       -0.746641        -1.07181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48502582     iterations=    11 aa     -1.04418         1.93904       -0.511703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75386241     iterations=    11 aa     0.238903         1.08688        -2.01660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63118751     iterations=    21 aa     -1.63068         1.08771         1.43465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23111825     iterations=    12 aa     -1.72330        -1.90566       -0.962422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58124273     iterations=     9 aa     0.841549E-01    -1.08911         1.63561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30944741     iterations=     9 aa     0.839944E-01    -2.26122         1.74530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21658824     iterations=     9 aa     -1.33849        -1.41161       -0.597738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04797987     iterations=    15 aa    -0.441549E-01   -0.344147        -2.03825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58124273     iterations=     8 aa    -0.908169E-02    -1.06672         1.48206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59193149     iterations=     8 aa     -2.43422       -0.950919        0.888070    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83233063     iterations=    11 aa     0.399846        0.873935        0.338892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58124273     iterations=    10 aa     0.375264        -1.12523         2.06771    
guidesymopt> BEST orientation guidesym value     -20.83233063     for aa     -2.415258235         1.065558099        -1.341108794     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9393445     RMS=    0.7746848782E-02
guidesymcheck> mean and sd:         0.4429368073        0.3132338145 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4347912691        0.2977634250 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7027 E=    -120.872171994222     steps=  111 RMS= 0.61425E-02 Markov E=    -120.939344540699     t=      431.5
guidesymopt> initial guidesym value for identity orientation=    -20.01866918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11301907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70206017     iterations=    11 aa     0.934035        0.326679        -1.20131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47577809     iterations=    11 aa    -0.867608       -0.896871         2.56803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55792781     iterations=    13 aa    -0.548406       -0.762084        0.279937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26486634     iterations=    10 aa      1.29451         1.47577         1.44061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55792781     iterations=    18 aa     -2.35626         1.73070         1.46213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44113467     iterations=    18 aa    -0.945140        -1.66153        0.200633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55792781     iterations=    12 aa     -1.00519       -0.100913        -1.28186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52016830     iterations=    16 aa    -0.428398         2.24687       -0.561045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20681309     iterations=     9 aa    -0.266503       -0.169782        -1.14642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20681309     iterations=    19 aa    -0.906796E-01   -0.285444        0.234734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95515555     iterations=    11 aa     -1.31204        -1.04866       -0.461889E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49171538     iterations=     8 aa      1.09734        -1.13013         1.28290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97757555     iterations=    11 aa      1.85949        0.293566       -0.380751    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70206017     iterations=     7 aa     -2.48798        0.348688        -1.13111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52016830     iterations=    12 aa     0.437830       -0.811408       -0.399126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49171538     iterations=    11 aa     0.331221         1.67678       -0.255053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18122366     iterations=    14 aa      1.17381        0.500871        0.280844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96620029     iterations=    13 aa     -1.12334        -2.41244        0.319481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97757555     iterations=    16 aa     -1.32660        0.319240        -1.14044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55792781     iterations=     8 aa     -1.07120        0.184108        -1.76999    
guidesymopt> BEST orientation guidesym value     -20.70206017     for aa     0.9340350434        0.3266789706        -1.201311999     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8721720     RMS=    0.6142508577E-02
guidesymcheck> mean and sd:         0.4574327292        0.3470658721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9517493861        1.9517493861       -3.7476658603
guidesymcheck> mean and sd:         0.4282760432        0.2767793139 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7028 E=    -120.329885035813     steps=   80 RMS= 0.65050E-02 Markov E=    -120.872171994222     t=      431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7029 E=    -120.872405729872     steps=   56 RMS= 0.78131E-02 Markov E=    -120.872171994222     t=      431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7030 E=    -119.804257107172     steps=   93 RMS= 0.61616E-02 Markov E=    -120.872405729872     t=      431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7031 E=    -120.414000818115     steps=   55 RMS= 0.64367E-02 Markov E=    -120.872405729872     t=      431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7032 E=    -120.594436930784     steps=   98 RMS= 0.74504E-02 Markov E=    -120.872405729872     t=      431.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7033 E=    -119.268686551269     steps=   79 RMS= 0.74754E-02 Markov E=    -120.872405729872     t=      431.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7034 E=    -119.618064889245     steps=  105 RMS= 0.71933E-02 Markov E=    -120.872405729872     t=      431.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7035 E=    -120.265843689377     steps=   59 RMS= 0.65737E-02 Markov E=    -120.872405729872     t=      431.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7036 E=    -120.399981291892     steps=   82 RMS= 0.73376E-02 Markov E=    -120.872405729872     t=      431.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7037 E=    -119.432062826335     steps=  168 RMS= 0.51377E-02 Markov E=    -120.872405729872     t=      432.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7038 E=    -120.443164601380     steps=   90 RMS= 0.65435E-02 Markov E=    -120.872405729872     t=      432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7039 E=    -119.627634567936     steps=   94 RMS= 0.71910E-02 Markov E=    -120.872405729872     t=      432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7040 E=    -120.870883941800     steps=  106 RMS= 0.72073E-02 Markov E=    -120.872405729872     t=      432.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7041 E=    -120.471795984191     steps=  104 RMS= 0.66438E-02 Markov E=    -120.870883941800     t=      432.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7042 E=    -120.410720245177     steps=  136 RMS= 0.66326E-02 Markov E=    -120.870883941800     t=      432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7043 E=    -120.301694681694     steps=   73 RMS= 0.75346E-02 Markov E=    -120.870883941800     t=      432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7044 E=    -120.193258189233     steps=  130 RMS= 0.53828E-02 Markov E=    -120.870883941800     t=      432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7045 E=    -120.782362597266     steps=   63 RMS= 0.60336E-02 Markov E=    -120.870883941800     t=      432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7046 E=    -119.573682111532     steps=  231 RMS= 0.76343E-02 Markov E=    -120.870883941800     t=      432.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7047 E=    -120.563629576578     steps=   48 RMS= 0.75375E-02 Markov E=    -120.870883941800     t=      432.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7048 E=    -119.603345348264     steps=   96 RMS= 0.78880E-02 Markov E=    -120.870883941800     t=      432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7049 E=    -119.818875061337     steps=  131 RMS= 0.73297E-02 Markov E=    -120.870883941800     t=      432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7050 E=    -120.866281019373     steps=   85 RMS= 0.71822E-02 Markov E=    -120.870883941800     t=      432.8
guidesymopt> initial guidesym value for identity orientation=    -20.11770563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71398470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24537009     iterations=    10 aa    -0.834137         1.52341        -1.44902    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73281154     iterations=    12 aa    -0.864338        0.897165         2.47771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24537009     iterations=     6 aa      1.06512        -1.38164        -1.18691    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57180677     iterations=    11 aa    -0.244899E-01    -2.24090       -0.839255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18244693     iterations=     9 aa      1.72783         1.06135        -2.29099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03642388     iterations=     9 aa    -0.275353E-01     1.44989        -2.27223    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19597432     iterations=    13 aa     -1.63353        0.973389        -1.27039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19597432     iterations=    10 aa     -1.47582       -0.893749        0.292952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24367569     iterations=    17 aa     -1.09899         2.70251        0.589973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55422379     iterations=     6 aa     0.724458         1.59622       -0.627477    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68634392     iterations=    21 aa     0.898643         2.07887        0.574450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19597432     iterations=    14 aa      1.45612       -0.324979       -0.926520    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73281154     iterations=    22 aa      1.13060       -0.278300        -2.21628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55206275     iterations=    13 aa     0.870790        0.368466         2.08088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71398470     iterations=    13 aa     0.341046       -0.883038       -0.778471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35684681     iterations=     7 aa     -3.24298       -0.546193        0.769165E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55422379     iterations=     9 aa     -1.58376       -0.704409        -1.82418    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73281154     iterations=     7 aa      1.08644       -0.703000E-01    -1.90407    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73281154     iterations=     8 aa     -1.23456        0.736456         2.91518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57180677     iterations=    21 aa     -1.02274        0.324711        0.990053    
guidesymopt> BEST orientation guidesym value     -20.73281154     for aa      1.086438506       -0.7030000729E-01    -1.904074393     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8662810     RMS=    0.7182204274E-02
guidesymcheck> mean and sd:         0.4520300327        0.3406917162 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.1000304943        2.1000304943       -3.9533912565
guidesymcheck> mean and sd:         0.4461236800        0.3147245905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6914478611        2.3501683537       -3.1721185275
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7051 E=    -120.868972839190     steps=   82 RMS= 0.65096E-02 Markov E=    -120.866281019373     t=      432.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7052 E=    -119.846914088840     steps=  119 RMS= 0.65026E-02 Markov E=    -120.868972839190     t=      433.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7053 E=    -120.849204327477     steps=   74 RMS= 0.57621E-02 Markov E=    -120.868972839190     t=      433.0
guidesymopt> initial guidesym value for identity orientation=    -20.11589979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64814328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58430769     iterations=    20 aa      2.48977        0.412157       -0.577060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26965363     iterations=    18 aa     -3.33322         1.06690        0.138864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08867653     iterations=     9 aa      1.76467        -2.32965        0.339359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28862353     iterations=    11 aa     -1.06693        -1.40708         1.64715    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68317219     iterations=     6 aa    -0.611662E-01     2.32249       -0.774635    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90410192     iterations=    15 aa     -2.44668       -0.752648E-02    -1.03949    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90410192     iterations=    18 aa     0.355068        0.864974        0.314531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13335918     iterations=    12 aa     -1.88989       -0.917948E-01    0.276285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09393775     iterations=     5 aa     -1.70239         1.33788       -0.710875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28862353     iterations=    10 aa     -1.47143       -0.488613        0.736246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67422841     iterations=    23 aa     0.192984        -1.37709        0.264916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67422841     iterations=    10 aa      2.25587        0.307024        -1.86700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58430769     iterations=    14 aa      1.02990         2.22515        0.274410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64043087     iterations=    19 aa      2.24986        0.206409       -0.604774    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90410192     iterations=    13 aa      1.15118       -0.195127        -2.14921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01771273     iterations=     8 aa     -2.15170        -1.73742       -0.480878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24339185     iterations=    13 aa     0.451944         3.03333        0.191356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13335918     iterations=    10 aa    -0.228803         2.31544        -1.64092    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90410192     iterations=     8 aa    -0.608146E-01    0.987507         1.14595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16392650     iterations=    15 aa      1.58342         1.93619        0.896881    
guidesymopt> BEST orientation guidesym value     -20.90410192     for aa      1.151176671       -0.1951269998        -2.149209783     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8492043     RMS=    0.5762148444E-02
guidesymcheck> mean and sd:         0.4413930354        0.3233674779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5065777993        1.5065777993       -3.8483685691
guidesymcheck> mean and sd:         0.4215792853        0.2825138583 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7054 E=    -120.115633125519     steps=  124 RMS= 0.75527E-02 Markov E=    -120.849204327477     t=      433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7055 E=    -121.040768265784     steps=  101 RMS= 0.63538E-02 Markov E=    -120.849204327477     t=      433.2
guidesymopt> initial guidesym value for identity orientation=    -20.17798585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84411175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24540620     iterations=     7 aa    -0.835092       -0.326638        0.836009    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23668406     iterations=    11 aa     -1.41207       -0.365975        0.688083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77475599     iterations=     6 aa      1.48639         1.16896        -1.30098    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90791418     iterations=    10 aa     -2.17718       -0.777701       -0.696854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84411175     iterations=    14 aa     0.274043         2.40843       -0.936232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65220931     iterations=    15 aa     -1.10876        0.369824        -1.70282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15619114     iterations=    11 aa      1.34381       -0.951192        -1.55844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84411175     iterations=    11 aa     -1.53526         1.62257       -0.455941E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70989951     iterations=     9 aa      2.30895       -0.568811E-01    0.954984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13515151     iterations=     7 aa      1.20762       -0.373722       -0.680316    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90791418     iterations=    17 aa     -1.64586        -1.50545       -0.276555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45821365     iterations=    10 aa    -0.137836        0.912621        -1.75378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70989951     iterations=    19 aa     -1.08997        0.132309         1.37728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24423700     iterations=     8 aa     0.680714        -1.45692        0.134417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84411175     iterations=    20 aa     0.735834         1.53820         3.31035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84411175     iterations=     9 aa     -2.31570        0.265114        0.695067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24540620     iterations=     7 aa    -0.145475         1.18182        -2.51744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29306049     iterations=     9 aa     -2.16306        -2.59043       -0.366180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83648773     iterations=    28 aa     -2.56222         1.38106         1.69380    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90791418     iterations=    13 aa     -1.18685        -1.87191        0.150249E-01
guidesymopt> BEST orientation guidesym value     -20.90791418     for aa     -2.177175423       -0.7777013399       -0.6968541353     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0407683     RMS=    0.6353845027E-02
guidesymcheck> mean and sd:         0.4263682661        0.3312825552 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.5432645738        1.5432645738       -3.2134662255
      34        1.6524993034        1.6524993034       -3.2823331986
guidesymcheck> suggest replacing atom       34 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7056 E=     -120.7754269343 steps=   95 RMS= 0.44460E-02                               t=      433.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7057 E=     -120.9309695439 steps=   63 RMS= 0.66371E-02                               t=      433.3
guidesymcheck> mean and sd:         0.4525352176        0.3772415357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8905238916        3.5430231950       -3.1433051801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7058 E=    -120.318092321078     steps=   99 RMS= 0.61922E-02 Markov E=    -121.040768265784     t=      433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7059 E=    -120.309465796938     steps=   71 RMS= 0.58093E-02 Markov E=    -121.040768265784     t=      433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7060 E=    -120.017166971555     steps=   64 RMS= 0.67293E-02 Markov E=    -121.040768265784     t=      433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7061 E=    -119.699200542228     steps=   74 RMS= 0.69670E-02 Markov E=    -121.040768265784     t=      433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7062 E=    -121.172311130407     steps=  115 RMS= 0.68089E-02 Markov E=    -121.040768265784     t=      433.5
guidesymopt> initial guidesym value for identity orientation=    -20.06647535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70112473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69628197     iterations=     7 aa     -1.37663         1.77782       -0.189524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08118968     iterations=    12 aa      1.39698         1.65628        -2.06957    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70112473     iterations=    11 aa     -1.22069         2.33988         1.43308    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73961499     iterations=    10 aa      2.11043        0.791482       -0.436598    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82151718     iterations=    13 aa      1.82854         1.04428       -0.397241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32890833     iterations=     9 aa    -0.112441        0.621795E-01    -1.19565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19506138     iterations=    10 aa     0.201949         1.39754        -3.06392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73961499     iterations=    14 aa      1.63794         1.49582       -0.204670E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37096728     iterations=     8 aa    -0.640398        0.495668       -0.311639    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82151718     iterations=    12 aa    -0.113881        -1.12058         1.12100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37096728     iterations=    10 aa    -0.440698        0.718714       -0.994035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97301209     iterations=    22 aa     -2.03061         2.68881       -0.246345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15625705     iterations=    13 aa     -1.47183         1.35748        -1.48946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15625705     iterations=    12 aa      1.41364        0.147759       -0.348162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59213958     iterations=     9 aa      1.23750        -1.73918       -0.114253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78895461     iterations=    21 aa     -1.24091        -1.83727       -0.762737E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32890833     iterations=    18 aa    -0.108450       -0.613765E-01    0.842038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21526199     iterations=    23 aa    -0.412074         2.73112        0.516647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09419118     iterations=     7 aa      1.21144        -1.73672         1.31300    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82151718     iterations=     9 aa     0.299399         2.13987        0.699808    
guidesymopt> BEST orientation guidesym value     -20.82151718     for aa      1.828543122         1.044284291       -0.3972410121     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1723111     RMS=    0.6808937221E-02
guidesymcheck> mean and sd:         0.4766237935        0.3801583538 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6520071670        1.6520071670       -3.3772746559
guidesymcheck> mean and sd:         0.4868687649        0.3851512380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7063 E=    -121.172440308738     steps=   78 RMS= 0.70273E-02 Markov E=    -121.172311130407     t=      433.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7064 E=    -120.904007423667     steps=   64 RMS= 0.68159E-02 Markov E=    -121.172440308738     t=      433.6
guidesymopt> initial guidesym value for identity orientation=    -20.05431692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72327113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64032443     iterations=    25 aa     -2.13952        0.892963        0.299141    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64032443     iterations=    15 aa     0.897569        0.716722         2.50984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45139957     iterations=     9 aa    -0.386236        -1.21738        -1.05251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67048878     iterations=    14 aa     -1.04871        0.482225        -2.08186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68411608     iterations=     9 aa     -2.23141       -0.554133       -0.518039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34574199     iterations=    13 aa     -2.82681        -1.61022       -0.896697E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16542492     iterations=    14 aa    -0.362528E-01     1.28164        0.759729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34574199     iterations=    14 aa      2.19132        -2.12715       -0.142341    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72327113     iterations=     8 aa     0.383831         2.11257        0.670545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34574199     iterations=    10 aa      2.75045         1.25552        0.677149E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07503755     iterations=    12 aa    -0.883848        -1.64284       -0.361104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18334013     iterations=    10 aa    -0.826522        0.108559       -0.318629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63940580     iterations=    10 aa    -0.429743        -2.28775       -0.988122    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72327113     iterations=    18 aa     -2.21907         1.68324         1.63795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68411608     iterations=    12 aa     -2.34819        0.950273        -1.09321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02108870     iterations=     8 aa      1.26272        -1.06571        -1.06862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63940580     iterations=    10 aa    -0.646453        0.762697       -0.265148E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72327113     iterations=    18 aa    -0.917332       -0.568918       -0.502720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45139957     iterations=    15 aa     0.857085       -0.906437        0.801124    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72327113     iterations=    15 aa     -1.24095        0.732621        -2.39042    
guidesymopt> BEST orientation guidesym value     -20.72327113     for aa    -0.9173318204       -0.5689175587       -0.5027197099     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9040074     RMS=    0.6815870944E-02
guidesymcheck> mean and sd:         0.4961552701        0.3783420409 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4972086583        0.3844827552 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7065 E=    -119.964192141345     steps=   80 RMS= 0.52598E-02 Markov E=    -120.904007423667     t=      433.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7066 E=    -120.801722251600     steps=   96 RMS= 0.63042E-02 Markov E=    -120.904007423667     t=      433.8
guidesymopt> initial guidesym value for identity orientation=    -20.16271657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74172438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14647109     iterations=     9 aa    -0.454057        0.929979        -1.98621    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74172438     iterations=    10 aa     0.408618        -1.05593         2.12654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67502498     iterations=    21 aa     0.775776       -0.265966        0.539805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58237787     iterations=    16 aa     0.228694        -2.20909       -0.595883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22553271     iterations=     6 aa     -2.32208        0.465716        -1.66943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72725746     iterations=    14 aa      1.08195       -0.978804E-01    -1.65719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59036750     iterations=     8 aa    -0.873882        0.753600        0.165870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66594371     iterations=    11 aa     -2.35036       -0.808765         1.00295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59036750     iterations=    11 aa      1.72123         2.16040         1.77909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58524659     iterations=    13 aa     -2.42587       -0.507674E-01     2.07414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38100721     iterations=     8 aa    -0.830727       -0.398502         1.70409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12901426     iterations=     6 aa     -1.53526        0.639739        0.614253    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74172438     iterations=    11 aa      2.12121        0.811885       -0.445726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25653842     iterations=    20 aa      1.19440        0.744533        0.399096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20907703     iterations=    10 aa      1.02699        0.322642        -2.53946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45403652     iterations=    12 aa     0.194701        -2.49064         1.15732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58524659     iterations=    10 aa     0.728407         1.60652       -0.598392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58237787     iterations=    25 aa    -0.478345        0.862075       -0.222366    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67502498     iterations=    11 aa     0.149285       -0.882449        -1.47976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58237787     iterations=    12 aa    -0.675091E-01     1.03145        -1.02873    
guidesymopt> BEST orientation guidesym value     -20.74172438     for aa      2.227195441        0.5606757638       -0.5693777034     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8017223     RMS=    0.6304179505E-02
guidesymcheck> mean and sd:         0.4500040571        0.2915437254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3967396999        1.3967396999       -3.5227463804
guidesymcheck> mean and sd:         0.4830017999        0.3414940903 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5773041394        1.7268896031       -3.0479453446
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7067 E=    -120.850598906554     steps=   61 RMS= 0.74456E-02 Markov E=    -120.801722251600     t=      433.9
guidesymopt> initial guidesym value for identity orientation=    -20.13389323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76238834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13905496     iterations=     8 aa     0.406442        -2.69483        -1.21760    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76238834     iterations=    14 aa      2.28919        0.389631       -0.633847    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76108694     iterations=    12 aa      1.01637        -2.31571         1.21448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76238834     iterations=     8 aa    -0.721049       -0.542775       -0.230148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58751834     iterations=    25 aa     0.158767         1.29225        -1.54049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66964462     iterations=    21 aa    -0.111355       -0.969705        -1.98816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59701839     iterations=     8 aa     -2.41451       -0.559379E-01     2.05895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40196509     iterations=    19 aa     -1.09418         3.00227        0.218552    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76238834     iterations=    25 aa    -0.401705       -0.825246        0.649405    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76108694     iterations=    13 aa      1.02762       -0.988694        -2.76422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58751834     iterations=     9 aa    -0.948451        0.671612        0.347078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58751834     iterations=    10 aa     0.573578        -1.95598       -0.605894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32518464     iterations=     8 aa     0.476268         2.08798        -2.44014    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76108694     iterations=    16 aa      1.10004       -0.542223        -2.25268    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59701839     iterations=    19 aa     -2.47294       -0.216885         2.10855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13905496     iterations=     8 aa      1.61068        -1.82288       -0.799090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58751834     iterations=    14 aa     0.119119        -2.09926       -0.885163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59701839     iterations=    10 aa     -1.67857       -0.566765        -1.96733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40196509     iterations=    26 aa    -0.140493       -0.703578E-01     1.07223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99721470     iterations=     8 aa     0.951605E-01    0.304505       -0.783093    
guidesymopt> BEST orientation guidesym value     -20.76238834     for aa      1.215403898         1.897320844        0.2506309624     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8505989     RMS=    0.7445608610E-02
guidesymcheck> mean and sd:         0.4476191024        0.3006984398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3531121002        1.3531121002       -3.5312359267
guidesymcheck> mean and sd:         0.4767781682        0.3521040102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5436291883        1.7627020815       -3.0077452921
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7068 E=    -120.188981271910     steps=  144 RMS= 0.79783E-02 Markov E=    -120.850598906554     t=      434.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7069 E=    -120.160961761235     steps=  109 RMS= 0.76505E-02 Markov E=    -120.850598906554     t=      434.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7070 E=    -119.796113075458     steps=   97 RMS= 0.77681E-02 Markov E=    -120.850598906554     t=      434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7071 E=    -119.557617030949     steps=  117 RMS= 0.64947E-02 Markov E=    -120.850598906554     t=      434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7072 E=    -119.529580161664     steps=  112 RMS= 0.55353E-02 Markov E=    -120.850598906554     t=      434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7073 E=    -120.196261969993     steps=   97 RMS= 0.65043E-02 Markov E=    -120.850598906554     t=      434.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7074 E=    -120.850615313925     steps=   80 RMS= 0.75532E-02 Markov E=    -120.850598906554     t=      434.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7075 E=    -119.537403504339     steps=  157 RMS= 0.73997E-02 Markov E=    -120.850615313925     t=      434.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7076 E=    -120.229725958084     steps=   78 RMS= 0.65089E-02 Markov E=    -120.850615313925     t=      434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7077 E=    -120.751460793240     steps=  100 RMS= 0.60298E-02 Markov E=    -120.850615313925     t=      434.5
guidesymopt> initial guidesym value for identity orientation=    -20.14519660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77198716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77198716     iterations=    15 aa      2.03798        0.962581       -0.347026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45729362     iterations=     9 aa      1.62631         2.59238        0.203366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45729362     iterations=     9 aa     0.300177        -3.09633       -0.234713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56088784     iterations=     8 aa    -0.301718         1.69688        0.262510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76224664     iterations=    14 aa     0.772132        0.550225       -0.282688    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05952180     iterations=    12 aa     -1.14519       -0.607764        0.122883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23965810     iterations=    10 aa    -0.289707        -2.03775         1.53008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76224664     iterations=    10 aa    -0.197410         1.08396         1.78968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76224664     iterations=    16 aa     -2.15624         1.57400        -1.34466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56088784     iterations=    12 aa     -1.44338       -0.837806        -1.66938    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77198716     iterations=     8 aa      1.63308         1.52010       -0.126665E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56088784     iterations=    11 aa      1.77984       -0.461018         2.06068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49146854     iterations=    13 aa     0.225164         1.07286        -1.46154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76224664     iterations=    11 aa    -0.621957        -2.17080        0.572944    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34274036     iterations=     8 aa    -0.728680         1.46061        -1.52686    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77198716     iterations=     7 aa     -1.02680        0.140862        -1.65499    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29342982     iterations=     9 aa    -0.154701         1.95189       -0.352662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45344002     iterations=    26 aa    -0.969789         1.84999       -0.251356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49146854     iterations=    11 aa    -0.883149        0.513241        0.819508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20371455     iterations=    16 aa    -0.759761        0.434082       -0.937674    
guidesymopt> BEST orientation guidesym value     -20.77198716     for aa      1.250889724         1.860088352        0.2369128259     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7514608     RMS=    0.6029773467E-02
guidesymcheck> mean and sd:         0.4326235017        0.2965404606 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4580818229        0.3354055189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4938893369        1.7247738346       -3.0152482272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7078 E=    -119.738058434134     steps=   93 RMS= 0.54804E-02 Markov E=    -120.751460793240     t=      434.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7079 E=    -120.790317577617     steps=   75 RMS= 0.64774E-02 Markov E=    -120.751460793240     t=      434.7
guidesymopt> initial guidesym value for identity orientation=    -20.06365198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50886061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46217374     iterations=    12 aa     0.962509        -1.94005       -0.220029    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61958200     iterations=    12 aa     -1.96739       -0.214043        -2.26874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45819933     iterations=     9 aa     0.710476       -0.585201       -0.196397    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66424556     iterations=     7 aa     -2.03156       -0.858498       -0.393817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85976021     iterations=    11 aa     -2.04814        0.360608       -0.347174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02790473     iterations=     7 aa      1.82908       -0.223568        0.602941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46217374     iterations=    18 aa    -0.990914        0.323031         1.10495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09011638     iterations=    11 aa     0.957000E-01    -1.90021        0.554842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46217374     iterations=    26 aa     0.289967        -2.20034       -0.591334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16327220     iterations=     9 aa     0.649668E-01    -1.04568        -2.56246    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66424556     iterations=    13 aa    -0.509336         1.13103         2.24796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46217374     iterations=    17 aa    -0.137567        -2.27034       -0.796353    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84335053     iterations=    13 aa      2.38647       -0.161317       -0.872141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50886061     iterations=    19 aa     0.105212        -1.01378        -1.29034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61958200     iterations=    11 aa      1.00563        -1.15715         1.12828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46217374     iterations=    12 aa     -1.18274       -0.257322         2.04584    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84335053     iterations=    12 aa    -0.990441       -0.422689E-01    -1.35036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46217374     iterations=    12 aa    -0.397804        0.909756       -0.438530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11916181     iterations=    10 aa      1.32108       -0.475368        -1.06730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46217374     iterations=     9 aa    -0.285840        0.963018       -0.664882    
guidesymopt> BEST orientation guidesym value     -20.84335053     for aa    -0.9904406700       -0.4226887163E-01    -1.350364450     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7903176     RMS=    0.6477353242E-02
guidesymcheck> mean and sd:         0.4319020694        0.3283276650 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.4303940002        1.4303940002       -2.6810814492
      10        1.5684486930        1.5684486930       -3.7060037009
guidesymcheck> suggest replacing atom       10 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7080 E=     -120.2877660476 steps=  161 RMS= 0.71497E-02                               t=      434.8
guidesymcheck> suggest replacing atom       63 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7081 E=     -119.6099262508 steps=   38 RMS= 0.65778E-02                               t=      434.8
guidesymcheck> mean and sd:         0.4163166503        0.2937070319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4070541779        2.0185871390       -3.7287465733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7082 E=    -119.089436725141     steps=   75 RMS= 0.64213E-02 Markov E=    -120.790317577617     t=      434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7083 E=    -120.790677524359     steps=   61 RMS= 0.59045E-02 Markov E=    -120.790317577617     t=      434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7084 E=    -120.415237341273     steps=   82 RMS= 0.77948E-02 Markov E=    -120.790677524359     t=      434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7085 E=    -118.820678501633     steps=  114 RMS= 0.78431E-02 Markov E=    -120.790677524359     t=      435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7086 E=    -119.878050214436     steps=  140 RMS= 0.58663E-02 Markov E=    -120.790677524359     t=      435.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7087 E=    -120.346791438409     steps=   80 RMS= 0.62120E-02 Markov E=    -120.790677524359     t=      435.1
guidesymopt> initial guidesym value for identity orientation=    -20.09677429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31199155    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21288207     iterations=    14 aa     0.949575        0.810289       -0.359702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59846021     iterations=    22 aa      1.31717       -0.938274         1.48432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31199155     iterations=    11 aa     0.397437         3.06475        0.198524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34990388     iterations=     9 aa     -2.31225         1.85995         1.05283    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77785665     iterations=    13 aa      1.07262       -0.123929        -1.64119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17781009     iterations=    14 aa     0.690791         1.40390         1.34433    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79172295     iterations=     6 aa      2.26728        -1.28449        -1.23764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51659264     iterations=     8 aa      1.43716        0.718011E-01     1.97481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28438335     iterations=     7 aa      1.64904       -0.462044       -0.214627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59846021     iterations=     7 aa      1.96772       -0.128136         2.26018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83601654     iterations=     7 aa     -1.69351       -0.241413        -1.75165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31199155     iterations=    10 aa     0.310751         3.07829        0.200641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99082510     iterations=     6 aa      1.47834        0.337914         1.47581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28438335     iterations=    16 aa     -1.38292       -0.545931        0.825171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74649322     iterations=    21 aa    -0.559351         2.22870       -0.649347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28438335     iterations=    10 aa    -0.553060         1.62464        -1.76715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31199155     iterations=     9 aa    -0.112471       -0.837387E-01    0.863916    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79172295     iterations=    17 aa    -0.888573       -0.324450       -0.765425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90681267     iterations=     9 aa     -1.17081        0.774504         1.54771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28438335     iterations=    14 aa    -0.252276E-01     1.93455        -2.19764    
guidesymopt> BEST orientation guidesym value     -20.79172295     for aa      2.267277484        -1.284492371        -1.237639696     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3467914     RMS=    0.6212042829E-02
guidesymcheck> mean and sd:         0.4385345490        0.3216046706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8864586740        1.8864586740       -3.7867084936
guidesymcheck> mean and sd:         0.4533946838        0.3507553214 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.6588169200        2.2643982344       -3.6735301221
      45        1.8050409275        2.9829634691       -3.4501819457
guidesymcheck> suggest replacing atom       45 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7088 E=     -119.5334173187 steps=  117 RMS= 0.53815E-02                               t=      435.2
guidesymcheck> suggest replacing atom       10 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7089 E=     -120.3462224064 steps=  112 RMS= 0.70957E-02                               t=      435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7090 E=    -119.000060475459     steps=  100 RMS= 0.62092E-02 Markov E=    -120.346791438409     t=      435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7091 E=    -119.229838634253     steps=  145 RMS= 0.65582E-02 Markov E=    -120.346791438409     t=      435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7092 E=    -119.805154873419     steps=   87 RMS= 0.76999E-02 Markov E=    -120.346791438409     t=      435.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7093 E=    -119.183791885840     steps=   65 RMS= 0.75485E-02 Markov E=    -120.346791438409     t=      435.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7094 E=    -120.346160132328     steps=   54 RMS= 0.78056E-02 Markov E=    -120.346791438409     t=      435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7095 E=    -119.374614177366     steps=  106 RMS= 0.78966E-02 Markov E=    -120.346160132328     t=      435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7096 E=    -119.338499461004     steps=   84 RMS= 0.71220E-02 Markov E=    -120.346160132328     t=      435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7097 E=    -120.270880122036     steps=   64 RMS= 0.67687E-02 Markov E=    -120.346160132328     t=      435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7098 E=    -119.634667562794     steps=  123 RMS= 0.73143E-02 Markov E=    -120.346160132328     t=      435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7099 E=    -119.570340659313     steps=  133 RMS= 0.77043E-02 Markov E=    -120.346160132328     t=      435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7100 E=    -119.686469200859     steps=  126 RMS= 0.71006E-02 Markov E=    -120.346160132328     t=      435.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7101 E=    -119.880684984757     steps=   64 RMS= 0.47859E-02 Markov E=    -120.346160132328     t=      436.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7102 E=    -120.480706773857     steps=   54 RMS= 0.63213E-02 Markov E=    -120.346160132328     t=      436.0
guidesymopt> initial guidesym value for identity orientation=    -20.13709621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42060490    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42060490     iterations=    17 aa    -0.143466        0.149989E-01   -0.674895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14498705     iterations=    15 aa    -0.363026         1.40577       -0.613979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30814536     iterations=     8 aa     -1.42941       -0.290717        0.537820    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61096690     iterations=    18 aa     0.174626E-01    -2.28198       -0.787737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42060490     iterations=    12 aa     0.648345E-01   -0.220449         3.23756    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75654009     iterations=     9 aa     -2.28946        0.168878        0.710515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23472129     iterations=     8 aa     0.705995         1.66267        0.536399    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75654009     iterations=    10 aa      1.04416        0.940069E-01     1.49772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99850002     iterations=    10 aa      1.35290         2.62889       -0.333942    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75654009     iterations=    10 aa      1.06776        0.355085         1.91142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61096690     iterations=    10 aa      1.52564        -1.53925        0.742337E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47292362     iterations=     8 aa     0.818496         2.35055        0.255175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42060490     iterations=    13 aa      1.03194        -2.94362       -0.219909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52507210     iterations=    12 aa    -0.454395        -1.40027       -0.557869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58118597     iterations=     7 aa     0.262654        -1.22883       -0.509001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22144656     iterations=    12 aa     0.457899       -0.614110         1.22431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01958954     iterations=     7 aa     0.189138        0.240673        0.859576    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90986982     iterations=     9 aa     0.751654        0.582376       -0.259563    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61096690     iterations=    10 aa      2.38019        0.561588         1.14771    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91689442     iterations=    13 aa     -1.03105        0.887943        -2.65922    
guidesymopt> BEST orientation guidesym value     -20.91689442     for aa     -1.031048111        0.8879430219        -2.659221831     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4807068     RMS=    0.6321283511E-02
guidesymcheck> mean and sd:         0.4368816127        0.3297786307 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.5029900254        1.5029900254       -3.8774461428
      45        1.7202484398        1.7202484398       -3.6621321327
guidesymcheck> suggest replacing atom       45 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7103 E=     -120.1569954734 steps=   95 RMS= 0.70560E-02                               t=      436.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7104 E=     -120.5260470416 steps=  141 RMS= 0.61767E-02                               t=      436.2
guidesymcheck> mean and sd:         0.4258920445        0.3100983274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.5099736450        2.2119795259       -3.7660475742
guidesymcheck> new minimum improves the energy from     -120.4807068     to     -120.5260470    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7105 E=    -120.052927108190     steps=   93 RMS= 0.61012E-02 Markov E=    -120.526047041607     t=      436.2
guidesymopt> initial guidesym value for identity orientation=    -20.18702228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85578469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11490810     iterations=     9 aa      1.40481       -0.652656        0.245207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23592086     iterations=     8 aa     -1.74167       -0.144749       -0.218664    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85578469     iterations=    12 aa     -1.04716        0.765162        -2.55231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23592086     iterations=    15 aa     -1.75855        0.924433E-01   -0.416143    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85578469     iterations=     7 aa    -0.344666E-01    -1.01779         1.38766    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85578469     iterations=    12 aa     0.232301         2.30675        0.737817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39071798     iterations=     8 aa     0.168840         2.54600        0.469778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09123956     iterations=     8 aa      1.46830       -0.646521        -1.38399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50567403     iterations=     8 aa     0.914192E-01    -1.43075        0.285543E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03729737     iterations=    11 aa     0.996168        0.548830        -2.40228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43175824     iterations=    11 aa     0.693517E-01   -0.197034         3.16104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43175824     iterations=    14 aa    -0.713810         3.03970        0.205389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63834474     iterations=    11 aa    -0.910085         1.66980        0.694009E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15671620     iterations=    23 aa    -0.589781E-01   -0.707801       -0.163260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11490810     iterations=     9 aa     -1.65681       -0.870395         1.60108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60235215     iterations=    14 aa     -1.11136       -0.307123         1.94980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50567403     iterations=    11 aa     0.301307         1.69403       -0.353659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43175824     iterations=    13 aa    -0.978420E-01   -0.950748E-01    0.890305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50567403     iterations=    21 aa     -1.12170        -1.12541        -1.36475    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85578469     iterations=    10 aa     0.352578        -1.07724         2.01586    
guidesymopt> BEST orientation guidesym value     -20.85578469     for aa    -0.5042689291       -0.7902990717        0.4059715672     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5260470     RMS=    0.6101221404E-02
guidesymcheck> mean and sd:         0.4619284900        0.4210588025 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7465132126        1.7465132126       -3.8139297859
      10        2.7136293168        2.7136293168       -3.7021881213
guidesymcheck> suggest replacing atom       10 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7106 E=     -120.5330614056 steps=   74 RMS= 0.65030E-02                               t=      436.3
guidesymcheck> suggest replacing atom       45 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7107 E=     -119.2337665637 steps=   68 RMS= 0.67511E-02                               t=      436.3
guidesymcheck> mean and sd:         0.4219526623        0.3011186564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6221837358        2.4162769543       -3.7754115041
guidesymcheck> new minimum improves the energy from     -120.5260470     to     -120.5330614    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7108 E=    -119.374179251883     steps=  177 RMS= 0.65763E-02 Markov E=    -120.533061405621     t=      436.4
guidesymopt> initial guidesym value for identity orientation=    -20.11402052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91028387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91028387     iterations=    15 aa      2.21848        0.360479       -0.670148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07485580     iterations=     9 aa     -1.33468        0.461759        0.990504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40727488     iterations=     6 aa      1.44484       -0.846671         1.61320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19785634     iterations=    10 aa    -0.785926        -1.58999         1.98585    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91028387     iterations=     8 aa    -0.752252       -0.622306       -0.122635    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91028387     iterations=     7 aa      2.30181       -0.199905E-01   -0.847159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40727488     iterations=     8 aa      1.15480        -1.07851         1.27689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65177776     iterations=    11 aa      1.05308        0.779564E-01     1.53111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24392613     iterations=    16 aa    -0.522247E-01    0.180463        -2.96678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24392613     iterations=    11 aa     -3.04185        -1.18767       -0.359036E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49740768     iterations=     5 aa     -1.54388       -0.871849        -2.51326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28617963     iterations=    18 aa    -0.734647        0.403608E-01    -1.87672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24392613     iterations=    14 aa    -0.496755E-01   -0.143642         2.07827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24392613     iterations=     9 aa    -0.695411E-01   -0.125294         1.73147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07485580     iterations=    10 aa      1.24943         1.31020        -2.25048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65177776     iterations=     9 aa      1.16242         2.30808        -1.26405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65177776     iterations=    10 aa     -1.67387         1.42352        0.628928E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65177776     iterations=     9 aa     0.955403       -0.240378        0.948218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45001418     iterations=    11 aa     0.967231       -0.268585E-02    0.945588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27722056     iterations=     5 aa     0.258879        -2.81480        -1.19019    
guidesymopt> BEST orientation guidesym value     -20.91028387     for aa      2.301811016       -0.1999051900E-01   -0.8471590684     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5330614     RMS=    0.6576294008E-02
guidesymcheck> mean and sd:         0.3998376817        0.2653392262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3920449257        0.2529647884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7109 E=    -119.716731105961     steps=   74 RMS= 0.49907E-02 Markov E=    -120.533061405621     t=      436.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7110 E=    -119.960665263151     steps=  168 RMS= 0.73394E-02 Markov E=    -120.533061405621     t=      436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7111 E=    -120.307228494521     steps=   90 RMS= 0.54921E-02 Markov E=    -120.533061405621     t=      436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7112 E=    -119.395897855447     steps=  117 RMS= 0.77235E-02 Markov E=    -120.533061405621     t=      436.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7113 E=    -119.431036774106     steps=  119 RMS= 0.79464E-02 Markov E=    -120.533061405621     t=      436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7114 E=    -119.304395946048     steps=   70 RMS= 0.79606E-02 Markov E=    -120.533061405621     t=      436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7115 E=    -120.532412480816     steps=   63 RMS= 0.69028E-02 Markov E=    -120.533061405621     t=      436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7116 E=    -120.192135991853     steps=   84 RMS= 0.78812E-02 Markov E=    -120.532412480816     t=      436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7117 E=    -120.875188748364     steps=   88 RMS= 0.60495E-02 Markov E=    -120.532412480816     t=      436.9
guidesymopt> initial guidesym value for identity orientation=    -20.21218379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68520612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56846579     iterations=    21 aa      1.97413        -1.87236        -1.41241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23370179     iterations=    16 aa      2.81820         1.47888        0.119101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99416761     iterations=     9 aa     0.831005        -1.71259         2.54264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42015181     iterations=     8 aa    -0.953789         1.99893       -0.428877    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68520612     iterations=    17 aa     0.993054        0.114396        -1.33490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14756424     iterations=    16 aa    -0.366580        -1.52709        -1.63902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21688730     iterations=    10 aa    -0.218075         2.53314        -1.22560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24058540     iterations=    13 aa     -2.37622        -1.13396         1.77692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14106078     iterations=     4 aa     -1.27248         2.13362       -0.846722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56846579     iterations=    15 aa    -0.749116         2.37715         1.18314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24037672     iterations=    11 aa    -0.808004       -0.330900E-01    0.309583E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21688730     iterations=    23 aa    -0.304825E-01    -1.26702        -2.39174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01921105     iterations=     9 aa     -1.73464        0.289372E-01   -0.621009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55533208     iterations=     8 aa     0.903643        -2.05320       -0.450749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21688730     iterations=    10 aa     0.820343        0.766826         1.86212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23370179     iterations=    11 aa      1.72895        -2.53834        0.792652E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07190710     iterations=    20 aa    -0.183763        -1.00251        0.273907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56846579     iterations=     9 aa    -0.648399         2.38369         1.15072    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68520612     iterations=     9 aa      1.49683        -2.17877         1.27323    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68520612     iterations=     6 aa     0.526023        0.757385        0.234437    
guidesymopt> BEST orientation guidesym value     -20.68520612     for aa     0.9930536521        0.1143960264        -1.334903586     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8751887     RMS=    0.6049533738E-02
guidesymcheck> mean and sd:         0.4219844244        0.2644994588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.3530386884        1.3530386884       -3.4183131802
guidesymcheck> mean and sd:         0.4481067536        0.3110391875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6986338556        2.3800939220       -3.4718059137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7118 E=    -119.504895872228     steps=  104 RMS= 0.55743E-02 Markov E=    -120.875188748364     t=      437.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7119 E=    -119.194903819214     steps=   91 RMS= 0.73802E-02 Markov E=    -120.875188748364     t=      437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7120 E=    -120.143189695079     steps=   99 RMS= 0.70527E-02 Markov E=    -120.875188748364     t=      437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7121 E=    -120.544640996797     steps=  100 RMS= 0.76411E-02 Markov E=    -120.875188748364     t=      437.2
guidesymopt> initial guidesym value for identity orientation=    -19.82453599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35067728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21764802     iterations=    19 aa      1.41822         2.40717         1.59641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03678842     iterations=     8 aa     -2.47703         1.47695       -0.896950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67809162     iterations=    13 aa    -0.338253        -1.75844        -1.07862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35067728     iterations=    11 aa    -0.347769E-01    -1.10023         1.50535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32134816     iterations=     7 aa    -0.579374       -0.834089       -0.184439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15783874     iterations=     9 aa    -0.868647       -0.388051         1.59736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22174869     iterations=    11 aa      1.08615        0.679845         2.30040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03678842     iterations=    17 aa     0.527938        0.329489       -0.529162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13707721     iterations=    10 aa     -2.30429        0.180290         2.07105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77348153     iterations=     7 aa      1.62606         1.08779        0.598824    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.35067728     iterations=    17 aa      2.05079        0.749785       -0.415448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97478008     iterations=     8 aa     0.360677         1.71075         1.72838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32134816     iterations=     8 aa    -0.552520         2.19126        0.858352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15783874     iterations=    21 aa      2.26622       -0.443832        0.248809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78464690     iterations=    10 aa     0.966884       -0.421410        -1.47404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13707721     iterations=     9 aa    -0.804078         1.54671        0.788530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21764802     iterations=    13 aa     -1.11134       -0.496363E-01     1.18057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97478008     iterations=    13 aa      1.46843        0.134246       -0.275091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22174869     iterations=    12 aa     -1.76040         1.25706        0.117999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88548282     iterations=    10 aa      1.41489        -1.67643         1.25893    
guidesymopt> BEST orientation guidesym value     -20.35067728     for aa      2.050789498        0.7497851273       -0.4154484947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5446410     RMS=    0.7641068218E-02
guidesymcheck> mean and sd:         0.5028939986        0.3216414266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4873007652        0.3288279357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.7742077418        2.3138769515       -3.3083938498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7122 E=    -120.650549983504     steps=   61 RMS= 0.72939E-02 Markov E=    -120.544640996797     t=      437.3
guidesymopt> initial guidesym value for identity orientation=    -19.87040597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17850711    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23755645     iterations=     7 aa      1.44130       -0.455734        -1.85920    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81899958     iterations=     8 aa    -0.940897       -0.305325        -2.53557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15908709     iterations=    13 aa      1.08190        -1.16598         1.26779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78524573     iterations=    15 aa     -1.96138        0.566665E-01    0.261262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86101009     iterations=     7 aa     -2.15616       -0.744168        -2.05908    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.23755645     iterations=    10 aa     -1.77014       -0.749070       -0.540209    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.28176733     iterations=    21 aa      1.57580        -1.45577       -0.153516    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.34314980     iterations=    20 aa     0.861080        0.285645       -0.972422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85785378     iterations=    11 aa     -1.05464       -0.697921        0.312333    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91524067     iterations=     7 aa     0.927797       -0.636074        -1.88584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23755645     iterations=    17 aa     -2.06297        0.156013        -1.15130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28176733     iterations=    21 aa      2.11325         1.25790         1.22736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28176733     iterations=     8 aa    -0.473127        0.923027       -0.880998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14966648     iterations=    15 aa     -2.32983       -0.386369        0.950488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28176733     iterations=    10 aa    -0.408600        0.967050        -1.01491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81899958     iterations=    12 aa     -1.38918         2.04026        0.457321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91524067     iterations=     9 aa    -0.471971        -2.35279        0.993268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26507273     iterations=     8 aa     0.843623         2.04502        0.567683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26507273     iterations=    21 aa     -1.09718        0.286809        -1.70111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24268572     iterations=    15 aa     0.216142         1.02423        -1.86535    
guidesymopt> BEST orientation guidesym value     -20.34314980     for aa     0.8610795332        0.2856448672       -0.9724217079     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6505500     RMS=    0.7293850024E-02
guidesymcheck> mean and sd:         0.4822272190        0.3564445931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5423168318        0.5261106080 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        2.4033681994        3.7454767497       -3.7817340560
      63        2.8819320935        4.2245326186       -3.3879682402
guidesymcheck> suggest replacing atom       63 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7123 E=     -120.6518908931 steps=   44 RMS= 0.55877E-02                               t=      437.3
guidesymcheck> suggest replacing atom       57 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7124 E=     -120.4279282418 steps=  104 RMS= 0.47300E-02                               t=      437.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7125 E=    -119.233470577381     steps=  124 RMS= 0.71573E-02 Markov E=    -120.650549983504     t=      437.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7126 E=    -120.585625824609     steps=  161 RMS= 0.61795E-02 Markov E=    -120.650549983504     t=      437.5
guidesymopt> initial guidesym value for identity orientation=    -19.87932004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39418426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31173012     iterations=    18 aa      1.08780       -0.563629        -2.35264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15726855     iterations=     6 aa      1.99551       -0.300724         2.24135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17843794     iterations=    21 aa    -0.173281        -1.06314         1.27541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72000475     iterations=    19 aa     -1.44098       -0.514256        -2.43290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72000475     iterations=    12 aa     -1.11451       -0.786655        -1.99694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99890978     iterations=     6 aa    -0.944599        -1.43026         1.93063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17843794     iterations=    19 aa    -0.219748         2.34931         1.04905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22749185     iterations=    18 aa     0.350267       -0.855882        -1.17435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08612087     iterations=    11 aa      1.07403         1.90798        -1.35944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15726855     iterations=    12 aa     -1.81028       -0.408855        -1.98383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19316860     iterations=    10 aa    -0.771759       -0.690710       -0.659023    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.51641984     iterations=     8 aa    -0.720116        -2.98276        0.542111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07929859     iterations=     8 aa     -2.45040         1.53311       -0.859134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38208854     iterations=     8 aa     -1.49405        -1.77498       -0.317888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38208854     iterations=     7 aa     0.154085E-01    0.861101        0.696858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38208854     iterations=    11 aa    -0.378721        0.855642         1.50608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15726855     iterations=     9 aa     -1.62115         1.07464         1.51412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98857302     iterations=    10 aa     -3.22526       -0.100903        0.137460    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39418426     iterations=     8 aa     -1.07621        0.112795E-01     1.14423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12118147     iterations=    10 aa     -1.54176        -1.11364       -0.236930    
guidesymopt> BEST orientation guidesym value     -20.39418426     for aa     0.7569719356         1.236446244        -2.606957618     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5856258     RMS=    0.6179522287E-02
guidesymcheck> mean and sd:         0.5312101069        0.4199553522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5288071047        0.4263526671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9962803366        2.6757779578       -2.3180664409
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7127 E=    -119.164801828099     steps=   81 RMS= 0.68952E-02 Markov E=    -120.585625824609     t=      437.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7128 E=    -120.437809559996     steps=   68 RMS= 0.74130E-02 Markov E=    -120.585625824609     t=      437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7129 E=    -120.587116426113     steps=   78 RMS= 0.72170E-02 Markov E=    -120.585625824609     t=      437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7130 E=    -119.411955763792     steps=   79 RMS= 0.61510E-02 Markov E=    -120.587116426113     t=      437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7131 E=    -119.358665240036     steps=   76 RMS= 0.57975E-02 Markov E=    -120.587116426113     t=      437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7132 E=    -120.218814239954     steps=  145 RMS= 0.61597E-02 Markov E=    -120.587116426113     t=      437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7133 E=    -120.104072052285     steps=  137 RMS= 0.76091E-02 Markov E=    -120.587116426113     t=      438.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7134 E=    -120.533308645476     steps=   65 RMS= 0.70179E-02 Markov E=    -120.587116426113     t=      438.0
guidesymopt> initial guidesym value for identity orientation=    -20.01266327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47842316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39252991     iterations=    22 aa     0.132167       -0.988422        -1.53341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04752407     iterations=     7 aa      1.35348       -0.899908        -1.32892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40262495     iterations=    14 aa     -1.03798        0.207031        0.766915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85426236     iterations=    12 aa      1.25250         1.46801         2.43158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04752407     iterations=    10 aa     0.332011        -2.21038         2.01534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40262495     iterations=    13 aa     -1.08586        0.345035E-01     1.06442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39252991     iterations=    15 aa     0.965645        0.115315         1.35248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79038450     iterations=     7 aa      1.25644       -0.361751       -0.532023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80946534     iterations=    12 aa      2.46566       -0.435524E-01     1.80238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23341424     iterations=     7 aa     -1.63455       -0.661186        -1.77237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23341424     iterations=    19 aa    -0.747861        -1.31380       -0.750464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39280477     iterations=    15 aa     0.896743       -0.249279        0.732013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17921024     iterations=    10 aa    -0.141451        0.326649E-01    -2.35112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79953814     iterations=    12 aa    -0.283504       -0.724185       -0.866324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77175378     iterations=     7 aa     -2.49760       -0.376112       -0.176507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40262495     iterations=    11 aa    -0.671166        0.793829       -0.454262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40262495     iterations=    13 aa    -0.700679        0.763862       -0.380836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81149549     iterations=    12 aa      3.01590       -0.114724        0.464991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17921024     iterations=     9 aa      2.78908        -1.39589       -0.175675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30434126     iterations=    12 aa     0.958739       -0.740885        0.690096    
guidesymopt> BEST orientation guidesym value     -20.47842316     for aa     0.4870975706        0.6848361206       -0.4139165120     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5333086     RMS=    0.7017858140E-02
guidesymcheck> mean and sd:         0.4783923285        0.3524272625 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5229522702        0.4585187188 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.9747327576        2.5628335885       -3.1217251001
      57        2.2701173402        2.9998307158       -3.3441020881
guidesymcheck> suggest replacing atom       57 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7135 E=     -119.2370821544 steps=  107 RMS= 0.59368E-02                               t=      438.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7136 E=     -119.9019928665 steps=   78 RMS= 0.55867E-02                               t=      438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7137 E=    -118.441633506918     steps=   70 RMS= 0.74024E-02 Markov E=    -120.533308645476     t=      438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7138 E=    -120.501964947668     steps=   87 RMS= 0.68627E-02 Markov E=    -120.533308645476     t=      438.2
guidesymopt> initial guidesym value for identity orientation=    -20.07345442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50342809    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57698306     iterations=    24 aa     -1.16069        -1.90331        0.211160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50388678     iterations=    14 aa     0.683244       -0.573439        0.311766E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42323204     iterations=    16 aa      1.54433        -1.39183       -0.123426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07653282     iterations=     9 aa     -1.30038         1.48758        -1.54946    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57698306     iterations=    17 aa     -2.27754         1.40351        -1.30309    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50388678     iterations=    18 aa     0.476239       -0.769399       -0.562174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03132697     iterations=     9 aa     0.129879         2.44478        -1.74675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42323204     iterations=    11 aa     -1.14582       -0.623211         2.00267    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57698306     iterations=    13 aa     0.403801        0.841083        0.542171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50388678     iterations=    26 aa    -0.603762        -1.06103        -2.50369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32904230     iterations=     7 aa     -1.39646        -1.05299        -2.37101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42323204     iterations=    15 aa     0.256429         1.28136        -2.01110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32904230     iterations=    10 aa    -0.154552E-01     1.93969       -0.702021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03132697     iterations=     7 aa      1.11660        0.786113         1.33931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42323204     iterations=    10 aa     -1.08143        0.196661        0.815896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01870417     iterations=    15 aa    -0.210105       -0.264678       -0.196086E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36612807     iterations=    18 aa    -0.123687        -1.05888        0.519184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42323204     iterations=    12 aa    -0.577554        0.922981       -0.683794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50342809     iterations=     9 aa     0.174895        -1.18853         1.86654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50342809     iterations=    11 aa     -1.12320        0.468892        -1.93188    
guidesymopt> BEST orientation guidesym value     -20.57698306     for aa     0.4038009104        0.8410828988        0.5421708723     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5019649     RMS=    0.6862725414E-02
guidesymcheck> mean and sd:         0.4409565303        0.3120951712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.8271553741        1.8271553741       -3.3425639748
guidesymcheck> mean and sd:         0.4767159441        0.4014967302 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.0031828046        3.0352540292       -3.7719204102
      63        2.4069651222        2.4939290499       -2.8873112269
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7139 E=     -120.1727259261 steps=   66 RMS= 0.67897E-02                               t=      438.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7140 E=     -119.1100743625 steps=   56 RMS= 0.63923E-02                               t=      438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7141 E=    -118.061222389688     steps=  129 RMS= 0.79487E-02 Markov E=    -120.501964947668     t=      438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7142 E=    -120.635131139617     steps=  117 RMS= 0.69524E-02 Markov E=    -120.501964947668     t=      438.5
guidesymopt> initial guidesym value for identity orientation=    -19.85990913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43668121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95640341     iterations=    12 aa     -1.52894         2.70546        0.198596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43668121     iterations=     8 aa      1.08784       -0.681202E-01    -1.86214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84999049     iterations=    12 aa     0.867579        -2.66529        0.727697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08255573     iterations=     7 aa     -1.86537       -0.400877        -2.14414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02409692     iterations=     7 aa     -1.14700        -1.32433        -1.59344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95640341     iterations=    14 aa    -0.119383       -0.571036E-01   -0.562617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91588367     iterations=    13 aa      1.40482        -2.71386        0.127437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21393663     iterations=     6 aa      1.07523        -1.68274       -0.380355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03968250     iterations=     8 aa    -0.944011       -0.462348         2.85207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25297449     iterations=    10 aa    -0.246653E-01    -1.03091        -1.59320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10470313     iterations=     8 aa      1.67084       -0.431696       -0.577716E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25297449     iterations=    12 aa    -0.287486        -1.07638        -2.01830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79524360     iterations=    11 aa      1.26487       -0.647003       -0.559854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42415354     iterations=     7 aa    -0.557178        -1.13436        -1.56713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08255573     iterations=     6 aa     0.455131E-01     1.70368       -0.858448E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25297449     iterations=    11 aa     -2.19068        0.609936        0.496015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03968250     iterations=    11 aa     0.568132        0.694394        -2.26824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27690710     iterations=    21 aa      1.32452        -3.09132        -1.44515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03070620     iterations=     8 aa    -0.735967       -0.959202         2.51567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25297449     iterations=    10 aa     0.946636        0.967935         2.74784    
guidesymopt> BEST orientation guidesym value     -20.43668121     for aa      1.087835197       -0.6812021546E-01    -1.862140629     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6351311     RMS=    0.6952434386E-02
guidesymcheck> mean and sd:         0.4624073978        0.3404277327 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.1997269374        2.1997269374       -3.2847374825
guidesymcheck> mean and sd:         0.4586090705        0.2876597826 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7143 E=    -118.988151522209     steps=  156 RMS= 0.59602E-02 Markov E=    -120.635131139617     t=      438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7144 E=    -120.058242772666     steps=   93 RMS= 0.71757E-02 Markov E=    -120.635131139617     t=      438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7145 E=    -120.352505399090     steps=  105 RMS= 0.74343E-02 Markov E=    -120.635131139617     t=      438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7146 E=    -120.516082588617     steps=   65 RMS= 0.61342E-02 Markov E=    -120.635131139617     t=      438.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7147 E=    -120.676228056453     steps=  136 RMS= 0.59224E-02 Markov E=    -120.635131139617     t=      438.8
guidesymopt> initial guidesym value for identity orientation=    -19.91148547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01550294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48939299     iterations=     7 aa     -2.15468        0.442540         1.12547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93244044     iterations=    18 aa    -0.946442        -2.52425         1.18666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05383580     iterations=    11 aa     -1.33199       -0.705331         2.11106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04054374     iterations=     5 aa     -1.62951       -0.251957       -0.207052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89873793     iterations=    15 aa      1.73650       -0.797831        -1.20336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99658297     iterations=    17 aa      1.01328        -1.15768        0.753493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85486510     iterations=     8 aa    -0.145335       -0.675894       -0.922775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24481005     iterations=     7 aa     -1.26091        -1.82240       -0.104689E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89228291     iterations=    14 aa    -0.100979        0.687497       -0.767662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84131236     iterations=     7 aa    -0.138316        -1.64367         2.14487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01550294     iterations=     7 aa     0.857764E-02   -0.119863         1.66710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07151087     iterations=    13 aa     -1.11864        -1.38740         2.97568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85856161     iterations=    11 aa    -0.214630       -0.370925        -1.23265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76665829     iterations=     7 aa     0.275224         1.52115        -2.57188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01123224     iterations=     7 aa    -0.279026        -1.42142        0.703744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04054374     iterations=    11 aa      1.14689        -1.42042        -1.81827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01638683     iterations=    11 aa    -0.196048        0.491731       -0.559070    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72814214     iterations=     9 aa    -0.843906         1.89761        -1.34479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99658297     iterations=     8 aa     -1.88729       -0.725962        -2.17369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70198585     iterations=    10 aa      1.08504         1.22326         1.60225    
guidesymopt> BEST orientation guidesym value     -20.48939299     for aa     -2.154678217        0.4425404952         1.125468505     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6762281     RMS=    0.5922350285E-02
guidesymcheck> mean and sd:         0.5430770156        0.5500503898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.5064023313        2.5064023313       -3.5825750038
guidesymcheck> mean and sd:         0.4983697100        0.4627274711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7148 E=    -120.033584318053     steps=   70 RMS= 0.72138E-02 Markov E=    -120.676228056453     t=      438.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7149 E=    -120.223394248167     steps=   89 RMS= 0.38315E-02 Markov E=    -120.676228056453     t=      439.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7150 E=    -119.880595685249     steps=   66 RMS= 0.61785E-02 Markov E=    -120.676228056453     t=      439.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7151 E=    -120.293085043221     steps=  122 RMS= 0.65649E-02 Markov E=    -120.676228056453     t=      439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7152 E=    -119.524756128282     steps=  102 RMS= 0.63343E-02 Markov E=    -120.676228056453     t=      439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7153 E=    -120.679243554851     steps=   66 RMS= 0.68315E-02 Markov E=    -120.676228056453     t=      439.2
guidesymopt> initial guidesym value for identity orientation=    -19.96069973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45534252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92916993     iterations=     7 aa     0.609456         2.46703       -0.437912    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45534252     iterations=    11 aa    -0.170442        -1.15620        -1.80871    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45534252     iterations=    20 aa      1.11311        0.199198         1.62033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78332545     iterations=    11 aa     0.782592         1.32085         2.05510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33088700     iterations=    13 aa    -0.264012        -1.06296        0.863433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30955523     iterations=    10 aa     0.912928        0.280061        -1.24933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78332545     iterations=    15 aa      1.20411        0.402441        0.873579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30955523     iterations=     8 aa    -0.904117        -2.07244        0.202798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90250416     iterations=     9 aa    -0.769710        0.785029E-01    -2.13504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30183514     iterations=     9 aa      1.76432         1.18119       -0.143245    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55191288     iterations=     6 aa     0.644294         2.02469       -0.957363    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55191288     iterations=    14 aa     -1.36687       -0.870193        -2.47059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30955523     iterations=    12 aa      2.83378        -1.08304         1.40394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87684305     iterations=    10 aa    -0.708433       -0.531515        0.952653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45534252     iterations=    15 aa     -1.96906        0.898161        0.335081    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55191288     iterations=     8 aa     0.351382         2.04826       -0.792644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91172373     iterations=    14 aa      2.37936        0.515610        -1.74503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45534252     iterations=    10 aa     0.768771         2.35132        -1.23901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45534252     iterations=    11 aa     -1.50042         1.53532       -0.936621E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10798289     iterations=    10 aa      2.16219         1.28982         1.13099    
guidesymopt> BEST orientation guidesym value     -20.55191288     for aa     0.6442937675         2.024693568       -0.9573626332     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6792436     RMS=    0.6831465113E-02
guidesymcheck> mean and sd:         0.5256403758        0.5046472300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0906841838        2.0906841838       -3.8906009319
guidesymcheck> mean and sd:         0.5355987338        0.5997373054 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        2.3526406184        3.0725975623       -2.9941005924
      15        3.3602810771        4.4244257632       -3.6018124454
guidesymcheck> suggest replacing atom       15 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7154 E=     -119.4724091529 steps=   47 RMS= 0.64710E-02                               t=      439.2
guidesymcheck> suggest replacing atom       30 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7155 E=     -120.2878105995 steps=   95 RMS= 0.58321E-02                               t=      439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7156 E=    -119.449449717791     steps=   66 RMS= 0.71248E-02 Markov E=    -120.679243554851     t=      439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7157 E=    -120.494073464962     steps=  102 RMS= 0.63094E-02 Markov E=    -120.679243554851     t=      439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7158 E=    -120.006896922883     steps=   94 RMS= 0.76792E-02 Markov E=    -120.679243554851     t=      439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7159 E=    -120.396152290892     steps=  129 RMS= 0.52134E-02 Markov E=    -120.679243554851     t=      439.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7160 E=    -119.498145404853     steps=  188 RMS= 0.69473E-02 Markov E=    -120.679243554851     t=      439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7161 E=    -119.900517442671     steps=  109 RMS= 0.73114E-02 Markov E=    -120.679243554851     t=      439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7162 E=    -120.679613641611     steps=   96 RMS= 0.65898E-02 Markov E=    -120.679243554851     t=      439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7163 E=    -120.146449542733     steps=   72 RMS= 0.72349E-02 Markov E=    -120.679613641611     t=      439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7164 E=    -120.304503367892     steps=   67 RMS= 0.75792E-02 Markov E=    -120.679613641611     t=      439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7165 E=    -120.060580309945     steps=  107 RMS= 0.69536E-02 Markov E=    -120.679613641611     t=      439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7166 E=    -118.887970439907     steps=  127 RMS= 0.76209E-02 Markov E=    -120.679613641611     t=      439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7167 E=    -120.386263666418     steps=   85 RMS= 0.71770E-02 Markov E=    -120.679613641611     t=      440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7168 E=    -119.689924571977     steps=   69 RMS= 0.72317E-02 Markov E=    -120.679613641611     t=      440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7169 E=    -119.931008027681     steps=   94 RMS= 0.66198E-02 Markov E=    -120.679613641611     t=      440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7170 E=    -119.095526847887     steps=  118 RMS= 0.77123E-02 Markov E=    -120.679613641611     t=      440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7171 E=    -120.473792286962     steps=  140 RMS= 0.77631E-02 Markov E=    -120.679613641611     t=      440.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7172 E=    -119.117247039842     steps=   92 RMS= 0.75360E-02 Markov E=    -120.679613641611     t=      440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7173 E=    -120.678304776825     steps=   53 RMS= 0.77372E-02 Markov E=    -120.679613641611     t=      440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7174 E=    -120.179614592223     steps=  104 RMS= 0.66518E-02 Markov E=    -120.678304776825     t=      440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7175 E=    -119.380539008881     steps=   95 RMS= 0.68674E-02 Markov E=    -120.678304776825     t=      440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7176 E=    -119.034189780409     steps=   64 RMS= 0.75858E-02 Markov E=    -120.678304776825     t=      440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7177 E=    -120.678403428980     steps=   63 RMS= 0.71975E-02 Markov E=    -120.678304776825     t=      440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7178 E=    -119.777433267541     steps=   67 RMS= 0.78011E-02 Markov E=    -120.678403428980     t=      440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7179 E=    -120.558942177537     steps=   55 RMS= 0.70719E-02 Markov E=    -120.678403428980     t=      440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7180 E=    -120.386721224302     steps=   87 RMS= 0.63763E-02 Markov E=    -120.678403428980     t=      440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7181 E=    -119.918190442838     steps=   69 RMS= 0.70251E-02 Markov E=    -120.678403428980     t=      440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7182 E=    -120.320344910800     steps=   66 RMS= 0.63916E-02 Markov E=    -120.678403428980     t=      440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7183 E=    -120.249078734207     steps=   80 RMS= 0.78090E-02 Markov E=    -120.678403428980     t=      440.7
guidesymopt> initial guidesym value for identity orientation=    -19.91097638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44047335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41395220     iterations=     6 aa     0.829130        0.436709       -0.937551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90695138     iterations=    13 aa     -1.68384         2.05283        -1.89317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30532589     iterations=    16 aa     0.730558       -0.690544       -0.194364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99374796     iterations=     6 aa     -1.50231        -2.02513        0.981719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96332972     iterations=    11 aa      1.02427        -1.17090        0.751326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75626745     iterations=    12 aa     -1.77890       -0.886606        0.429856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73030586     iterations=    10 aa    -0.956194E-01   -0.384573       -0.738755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41395220     iterations=     8 aa    -0.575751        0.946422         2.07206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19349944     iterations=     9 aa     0.963040        -1.83856       -0.317805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87581021     iterations=     8 aa    -0.460650       -0.884776         1.79134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13525193     iterations=    12 aa     0.838190         1.60019         1.06182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13525193     iterations=    17 aa     0.538988        -1.92642         2.23634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87256544     iterations=     8 aa    -0.826438        0.412462        -2.82279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87256544     iterations=     9 aa    -0.122193       -0.631949        0.699717    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44047335     iterations=     9 aa    -0.779958       -0.657222        0.103693E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00896292     iterations=     9 aa      3.00988        0.553475       -0.937662E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51617371     iterations=     9 aa     -2.12696        0.430047         1.15374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72012148     iterations=     6 aa      1.69869       -0.728033         2.32843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87855087     iterations=    13 aa     0.154046         1.11050         1.91114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41395220     iterations=    11 aa     0.974768        0.197335        -1.46166    
guidesymopt> BEST orientation guidesym value     -20.51617371     for aa     -2.126959564        0.4300472354         1.153739549     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2490787     RMS=    0.7808996333E-02
guidesymcheck> mean and sd:         0.5474819042        0.5690114731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.8593358391        2.8593358391       -3.4601033593
guidesymcheck> mean and sd:         0.5738943154        0.7560869751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        5.1464964735        8.0058323126       -3.4601033593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7184 E=    -119.742299919052     steps=   93 RMS= 0.56747E-02 Markov E=    -120.249078734207     t=      440.8
guidesymopt> initial guidesym value for identity orientation=    -19.90195126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53916348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28603762     iterations=    14 aa     -1.45997       -0.117930       -0.494643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90391595     iterations=    14 aa     0.865468        0.245268       -0.200979    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57090719     iterations=     9 aa     -1.40895         1.65407       -0.231567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33331778     iterations=    13 aa     -1.25537       -0.245319        -1.49119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94480195     iterations=     8 aa     -2.96078       -0.700562       -0.738209E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99969312     iterations=    24 aa     -1.08418         1.40317        0.884477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10910148     iterations=     8 aa      1.19231         1.40627        -1.92009    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57090719     iterations=    13 aa      1.07547        0.177537         1.50782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97127594     iterations=    16 aa      2.88438        0.787757        -1.00837    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58374828     iterations=    10 aa      1.07968       -0.270880E-01    -1.78733    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58374828     iterations=     7 aa     0.930520        -2.26797         1.03839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17877165     iterations=     8 aa    -0.296254        0.409469        0.908167E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23835451     iterations=    12 aa     -1.29591       -0.803457E-02    -2.23624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82531708     iterations=    14 aa     0.926684         2.05213       -0.697307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18460476     iterations=    17 aa    -0.135741E-01   -0.651971         1.58711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97127594     iterations=     8 aa      1.42516         2.21806       -0.673651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17877165     iterations=    12 aa     0.314680        0.537970        -2.16181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10910148     iterations=     7 aa     -1.65153        0.191249         1.44879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94795610     iterations=     9 aa      2.82008       -0.561033E-01    0.475660E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29723300     iterations=    16 aa    -0.936831        0.768074        0.438025E-01
guidesymopt> BEST orientation guidesym value     -20.58374828     for aa     0.9305199124        -2.267973066         1.038390615     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7422999     RMS=    0.5674667196E-02
guidesymcheck> mean and sd:         0.4480273925        0.2840324248 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3291106512        1.3291106512       -3.0632133704
guidesymcheck> mean and sd:         0.4816416687        0.3253577916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4636662973        1.5585137425       -3.6432268922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7185 E=    -119.238660502751     steps=   89 RMS= 0.59305E-02 Markov E=    -119.742299919052     t=      440.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7186 E=    -119.678949021666     steps=  127 RMS= 0.73877E-02 Markov E=    -119.742299919052     t=      441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7187 E=    -119.639436690809     steps=  111 RMS= 0.70516E-02 Markov E=    -119.742299919052     t=      441.0
guidesymopt> initial guidesym value for identity orientation=    -20.03938012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20085328    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34919979     iterations=     7 aa     -2.22774       -0.622430        0.642759    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41558010     iterations=    13 aa     0.927297        0.811305         2.41866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01933990     iterations=    13 aa     -1.98747       -0.957084        0.102468    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05430909     iterations=    10 aa     0.906654        -1.59433        -1.58314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01933990     iterations=     9 aa     0.965384       -0.147105       -0.938205    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54695541     iterations=     8 aa    -0.718043       -0.543496       -0.274513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22129571     iterations=    10 aa      1.13070        0.582687       -0.373366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24150254     iterations=    10 aa     -1.15508        -1.22132        -2.05287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19092201     iterations=    14 aa      2.30462        -1.05324         1.86110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05430909     iterations=    13 aa    -0.308156         2.05242        -2.05986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22127080     iterations=     8 aa    -0.455055        -2.43882       -0.495294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23881529     iterations=     8 aa      1.03210        -2.73601        0.553912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20085328     iterations=    11 aa    -0.199010       -0.468537E-02    -1.62199    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54695541     iterations=    13 aa     -1.04348        0.494437        -2.26634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03061967     iterations=     8 aa    -0.619059        -1.72633        -2.08910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22129571     iterations=    15 aa     -2.01020        0.777342        -1.37646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19092201     iterations=    12 aa     0.781377        -1.88119         1.09831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03061967     iterations=    11 aa      1.49824        0.105910         1.07061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04834058     iterations=     9 aa     -2.28667        0.889614       -0.393009    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54695541     iterations=     6 aa     0.720309         2.17422        0.485309    
guidesymopt> BEST orientation guidesym value     -20.54695541     for aa     0.7203090143         2.174219238        0.4853089806     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6394367     RMS=    0.7051565334E-02
guidesymcheck> mean and sd:         0.4859791031        0.3214472188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4766437923        0.3283629924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5461366836        2.3142312321       -2.5000545712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7188 E=    -118.287352412095     steps=   82 RMS= 0.77992E-02 Markov E=    -119.639436690809     t=      441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7189 E=    -119.402787099362     steps=  105 RMS= 0.74358E-02 Markov E=    -119.639436690809     t=      441.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7190 E=    -119.160198023618     steps=  144 RMS= 0.61937E-02 Markov E=    -119.639436690809     t=      441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7191 E=    -119.137459716836     steps=   81 RMS= 0.79966E-02 Markov E=    -119.639436690809     t=      441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7192 E=    -118.870131751148     steps=  119 RMS= 0.76125E-02 Markov E=    -119.639436690809     t=      441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7193 E=    -118.742019746211     steps=  124 RMS= 0.78490E-02 Markov E=    -119.639436690809     t=      441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7194 E=    -119.748869074347     steps=   78 RMS= 0.67291E-02 Markov E=    -119.639436690809     t=      441.5
guidesymopt> initial guidesym value for identity orientation=    -20.28037148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98778775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48300534     iterations=    14 aa     -1.67267        -1.12176       -0.873283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14884829     iterations=    12 aa     -1.26385       -0.493727         1.58076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98431737     iterations=    15 aa     -1.63904        0.447199         1.87579    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98778775     iterations=    12 aa      1.71540         1.44152       -0.557407E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98778775     iterations=    12 aa      1.22735       -0.913799         3.11021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22447208     iterations=    10 aa     -1.95983       -0.924186E-01    0.432606    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98778775     iterations=    15 aa    -0.311319       -0.881839        0.894211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55532685     iterations=    12 aa     0.870285         1.10889        -2.23494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55532685     iterations=     8 aa    -0.279938         1.07208       -0.641576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48300534     iterations=    16 aa     0.490766         1.12997       -0.157084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45415893     iterations=     8 aa    -0.874537        -1.34057       -0.685585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55392484     iterations=    20 aa    -0.361828         1.17191         1.85387    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98778775     iterations=    13 aa    -0.545879       -0.722846        0.323462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14884829     iterations=     9 aa      1.67032         1.73684         1.59731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62167399     iterations=    10 aa    -0.180026         2.30064       -0.902756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56549148     iterations=    16 aa     0.968618       -0.526361        0.677181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62167399     iterations=     8 aa     0.764668       -0.625416       -0.112255E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49917076     iterations=     7 aa    -0.914727       -0.599381         2.27466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45415893     iterations=    13 aa     -1.81440       -0.499290        -1.74660    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98778775     iterations=    12 aa    -0.534171       -0.732623        0.354733    
guidesymopt> BEST orientation guidesym value     -20.98778775     for aa    -0.3113191862       -0.8818385660        0.8942111833     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7488691     RMS=    0.6729077636E-02
guidesymcheck> mean and sd:         0.4553443234        0.3491275962 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4450947906        0.3667685024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9831544297        2.4448058026       -3.2724926835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7195 E=    -120.360650030070     steps=  138 RMS= 0.69893E-02 Markov E=    -119.748869074347     t=      441.6
guidesymopt> initial guidesym value for identity orientation=    -20.12133819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92946865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92946865     iterations=    13 aa      1.98526        0.947851       -0.362039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42176563     iterations=    10 aa    -0.990916         1.95143       -0.443122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36614725     iterations=     7 aa      1.89423         1.66879         1.40683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89957009     iterations=    10 aa      1.13712        -1.57254        -1.88228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26946875     iterations=    11 aa     0.249650       -0.930864        -1.88244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93918694     iterations=    19 aa     0.360505       -0.503128         1.42150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06308677     iterations=    12 aa    -0.941287        -1.10151        -1.07806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25296575     iterations=     9 aa    -0.428455       -0.997296        -2.75507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38942705     iterations=    19 aa     0.971252        -2.85890        0.183116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49009736     iterations=    19 aa    -0.848575         1.15961         2.64464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42176563     iterations=    13 aa      1.05385       -0.633704E-01     1.19563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37705394     iterations=    16 aa     0.398467        -1.11125       -0.269667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46950617     iterations=    20 aa     -2.29666       -0.497319       -0.693725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14076111     iterations=    11 aa     -1.72273       -0.858193       -0.960759    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92946865     iterations=    12 aa    -0.837033       -0.495721       -0.424316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42176563     iterations=    18 aa     -1.56213         1.48472       -0.521719E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91000481     iterations=     6 aa     -2.12365       -0.750108        -1.27990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36614725     iterations=    12 aa     -1.08996       -0.710070         2.08186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12934071     iterations=     8 aa     -1.37622       -0.572803         1.10158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50239847     iterations=    11 aa     -1.52657         1.89651         1.20954    
guidesymopt> BEST orientation guidesym value     -20.92946865     for aa    -0.8370330926       -0.4957213284       -0.4243163390     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3606500     RMS=    0.6989253183E-02
guidesymcheck> mean and sd:         0.4409410688        0.3746798881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.1455132253        2.1455132253       -3.8220303471
guidesymcheck> mean and sd:         0.4357359656        0.3804135414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3132576506        4.4587708759       -3.8220303471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7196 E=    -117.870827733597     steps=  126 RMS= 0.54445E-02 Markov E=    -120.360650030070     t=      441.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7197 E=    -118.938671093669     steps=   94 RMS= 0.64087E-02 Markov E=    -120.360650030070     t=      441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7198 E=    -119.457173000386     steps=  127 RMS= 0.57032E-02 Markov E=    -120.360650030070     t=      441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7199 E=    -119.568433905708     steps=   61 RMS= 0.75493E-02 Markov E=    -120.360650030070     t=      441.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7200 E=    -119.954801822760     steps=   77 RMS= 0.69789E-02 Markov E=    -120.360650030070     t=      441.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7201 E=    -118.039153277644     steps=  107 RMS= 0.61052E-02 Markov E=    -120.360650030070     t=      442.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7202 E=    -119.521571362665     steps=  105 RMS= 0.73368E-02 Markov E=    -120.360650030070     t=      442.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7203 E=    -120.142258259004     steps=  122 RMS= 0.65456E-02 Markov E=    -120.360650030070     t=      442.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7204 E=    -119.242820088418     steps=  125 RMS= 0.54051E-02 Markov E=    -120.360650030070     t=      442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7205 E=    -120.690701280861     steps=   56 RMS= 0.79952E-02 Markov E=    -120.360650030070     t=      442.2
guidesymopt> initial guidesym value for identity orientation=    -20.07511634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80730933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52834657     iterations=    14 aa    -0.451222        -2.21969        0.665853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25221631     iterations=    11 aa     -2.34666        -1.03510        0.824368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25366991     iterations=    10 aa    -0.812371       -0.881690         1.84979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05989424     iterations=    15 aa     -1.80079       -0.686330        0.250787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42874696     iterations=    10 aa     0.152676         2.43426       -0.979155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42874696     iterations=    23 aa     0.713688       -0.569332        0.561096E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27100343     iterations=    15 aa     0.576206        -2.97099        0.118893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42874696     iterations=    10 aa     -2.13776        -1.51865         1.23872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27100343     iterations=    16 aa     0.208731E-01    0.137557        0.529021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27100343     iterations=     8 aa    -0.784262E-01    0.138866         1.85594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01572244     iterations=    16 aa     -1.56269        0.966120         1.70789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42874696     iterations=    17 aa     0.932441       -0.174094        0.912120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27100343     iterations=    13 aa      2.41856         2.19477        0.913686E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52834657     iterations=    26 aa      2.96201        -1.17096         1.50870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32325584     iterations=     8 aa    -0.695418        0.762282       -0.446618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32325584     iterations=    16 aa    -0.959112        0.374250        0.389833    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80730933     iterations=    13 aa     0.174190        -1.13523         1.72751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31991517     iterations=     8 aa     0.728717        0.951904        0.246232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52834657     iterations=    15 aa    -0.901906        -2.02386        0.429699    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38554383     iterations=    19 aa     -2.24574       -0.935821       -0.481644    
guidesymopt> BEST orientation guidesym value     -20.80730933     for aa     0.1741901687        -1.135227866         1.727505126     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6907013     RMS=    0.7995240350E-02
guidesymcheck> mean and sd:         0.4620471573        0.3518599901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5585683950        1.5585683950       -3.5736796560
guidesymcheck> mean and sd:         0.4658530770        0.4532846664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.0671635423        3.9085151255       -3.6341351527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7206 E=    -120.454469723123     steps=   73 RMS= 0.66236E-02 Markov E=    -120.690701280861     t=      442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7207 E=    -120.691169752588     steps=   64 RMS= 0.69448E-02 Markov E=    -120.690701280861     t=      442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7208 E=    -119.827627660357     steps=   79 RMS= 0.61751E-02 Markov E=    -120.691169752588     t=      442.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7209 E=    -119.778276017610     steps=   95 RMS= 0.64988E-02 Markov E=    -120.691169752588     t=      442.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7210 E=    -119.307445043520     steps=   88 RMS= 0.71467E-02 Markov E=    -120.691169752588     t=      442.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7211 E=    -119.595141632930     steps=   82 RMS= 0.62619E-02 Markov E=    -120.691169752588     t=      442.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7212 E=    -119.398504768448     steps=  137 RMS= 0.56204E-02 Markov E=    -120.691169752588     t=      442.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7213 E=    -119.544336420788     steps=   86 RMS= 0.69828E-02 Markov E=    -120.691169752588     t=      442.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7214 E=    -120.381457151095     steps=  108 RMS= 0.72972E-02 Markov E=    -120.691169752588     t=      442.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7215 E=    -118.840316245923     steps=   90 RMS= 0.73329E-02 Markov E=    -120.691169752588     t=      442.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7216 E=    -119.837952675896     steps=  108 RMS= 0.68472E-02 Markov E=    -120.691169752588     t=      442.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7217 E=    -120.691327764192     steps=  100 RMS= 0.55945E-02 Markov E=    -120.691169752588     t=      442.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7218 E=    -119.778958420303     steps=   83 RMS= 0.66234E-02 Markov E=    -120.691327764192     t=      443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7219 E=    -120.278085762449     steps=   85 RMS= 0.70661E-02 Markov E=    -120.691327764192     t=      443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7220 E=    -119.861970670339     steps=  114 RMS= 0.51610E-02 Markov E=    -120.691327764192     t=      443.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7221 E=    -119.017943525597     steps=  109 RMS= 0.60502E-02 Markov E=    -120.691327764192     t=      443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7222 E=    -120.284883075799     steps=   68 RMS= 0.78289E-02 Markov E=    -120.691327764192     t=      443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7223 E=    -120.132131839177     steps=   78 RMS= 0.69176E-02 Markov E=    -120.691327764192     t=      443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7224 E=    -119.949550312347     steps=  139 RMS= 0.63116E-02 Markov E=    -120.691327764192     t=      443.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7225 E=    -120.448692249117     steps=   79 RMS= 0.79172E-02 Markov E=    -120.691327764192     t=      443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7226 E=    -119.966939737146     steps=  156 RMS= 0.60894E-02 Markov E=    -120.691327764192     t=      443.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7227 E=    -120.690830931803     steps=   73 RMS= 0.74847E-02 Markov E=    -120.691327764192     t=      443.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7228 E=    -120.690980746782     steps=  111 RMS= 0.74014E-02 Markov E=    -120.690830931803     t=      443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7229 E=    -118.949182285181     steps=  110 RMS= 0.77084E-02 Markov E=    -120.690980746782     t=      443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7230 E=    -118.868391191784     steps=  149 RMS= 0.65432E-02 Markov E=    -120.690980746782     t=      443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7231 E=    -120.691431294540     steps=   59 RMS= 0.58266E-02 Markov E=    -120.690980746782     t=      443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7232 E=    -120.762794987000     steps=  138 RMS= 0.75739E-02 Markov E=    -120.691431294540     t=      443.8
guidesymopt> initial guidesym value for identity orientation=    -19.92143052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40667966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13920189     iterations=    21 aa     -3.11609        0.359191       -0.396827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99826878     iterations=     8 aa     0.753287         1.38525        -1.50612    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06639552     iterations=    17 aa    -0.599542        -1.95016         1.73009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12826193     iterations=    11 aa     0.423856         1.32107        -2.02599    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43107212     iterations=     9 aa     0.420480        0.845972        0.204052    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43107212     iterations=    17 aa     -1.73897         2.67220        -1.48257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06639552     iterations=    14 aa     0.940509        -1.43782        -1.64526    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56683694     iterations=     8 aa     -1.03654         1.02894        -2.73313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40667966     iterations=    10 aa     0.932202       -0.174283         1.18539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39737031     iterations=    11 aa      1.86158        -2.03838         1.20729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13920189     iterations=    16 aa     -2.75140         1.72711       -0.356597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43107212     iterations=     7 aa     0.971286        0.304755        -1.27896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39737031     iterations=     9 aa     -1.33572        -1.88254        0.554569E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12826193     iterations=    11 aa     -1.07838        0.388549        0.664940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10657807     iterations=    17 aa     -2.82705        -1.51342        -1.24986    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56683694     iterations=    10 aa     -1.10942        0.677446        -2.35289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65558499     iterations=     8 aa     -2.69031         1.22712        0.391787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99851369     iterations=     9 aa     0.473278        -1.26939        0.867623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06639552     iterations=    10 aa    -0.607558        -1.94446         1.72455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08826112     iterations=    13 aa      2.29436       -0.981812E-02    0.443234    
guidesymopt> BEST orientation guidesym value     -20.56683694     for aa     -1.036544664         1.028940963        -2.733127593     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7627950     RMS=    0.7573921240E-02
guidesymcheck> mean and sd:         0.4782900117        0.3259714396 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4298207007        0.2753604868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.2725955381        1.6506492145       -3.5532479985
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7233 E=    -119.410117754092     steps=   83 RMS= 0.72339E-02 Markov E=    -120.762794987000     t=      443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7234 E=    -120.396692000978     steps=  102 RMS= 0.64993E-02 Markov E=    -120.762794987000     t=      444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7235 E=    -120.763421122085     steps=   70 RMS= 0.74595E-02 Markov E=    -120.762794987000     t=      444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7236 E=    -119.532444269000     steps=  130 RMS= 0.58247E-02 Markov E=    -120.763421122085     t=      444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7237 E=    -120.005172701169     steps=  115 RMS= 0.78445E-02 Markov E=    -120.763421122085     t=      444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7238 E=    -120.693977512911     steps=  123 RMS= 0.67385E-02 Markov E=    -120.763421122085     t=      444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7239 E=    -120.067953595681     steps=  109 RMS= 0.67886E-02 Markov E=    -120.763421122085     t=      444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7240 E=    -120.763763007655     steps=   93 RMS= 0.51367E-02 Markov E=    -120.763421122085     t=      444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7241 E=    -118.903554506394     steps=  112 RMS= 0.69985E-02 Markov E=    -120.763763007655     t=      444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7242 E=    -120.564611261135     steps=   73 RMS= 0.70277E-02 Markov E=    -120.763763007655     t=      444.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7243 E=    -119.024432951830     steps=  102 RMS= 0.76146E-02 Markov E=    -120.763763007655     t=      444.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7244 E=    -119.546569508404     steps=  118 RMS= 0.76148E-02 Markov E=    -120.763763007655     t=      444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7245 E=    -120.763321445211     steps=   76 RMS= 0.71993E-02 Markov E=    -120.763763007655     t=      444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7246 E=    -119.269531648328     steps=  136 RMS= 0.61833E-02 Markov E=    -120.763321445211     t=      444.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7247 E=    -119.503829939164     steps=  118 RMS= 0.69493E-02 Markov E=    -120.763321445211     t=      444.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7248 E=    -119.639259574648     steps=   91 RMS= 0.79367E-02 Markov E=    -120.763321445211     t=      444.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7249 E=    -119.492736136489     steps=   99 RMS= 0.75839E-02 Markov E=    -120.763321445211     t=      444.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7250 E=    -119.446734088092     steps=  140 RMS= 0.53366E-02 Markov E=    -120.763321445211     t=      445.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7251 E=    -119.947375167137     steps=  127 RMS= 0.72086E-02 Markov E=    -120.763321445211     t=      445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7252 E=    -120.285400343445     steps=   81 RMS= 0.53358E-02 Markov E=    -120.763321445211     t=      445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7253 E=    -120.660451736850     steps=   81 RMS= 0.72430E-02 Markov E=    -120.763321445211     t=      445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7254 E=    -119.795778320345     steps=   63 RMS= 0.77549E-02 Markov E=    -120.763321445211     t=      445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7255 E=    -119.995363961648     steps=   80 RMS= 0.74407E-02 Markov E=    -120.763321445211     t=      445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7256 E=    -119.781635943596     steps=  108 RMS= 0.71165E-02 Markov E=    -120.763321445211     t=      445.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7257 E=    -118.236667325457     steps=  121 RMS= 0.74389E-02 Markov E=    -120.763321445211     t=      445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7258 E=    -120.010557669603     steps=   69 RMS= 0.69257E-02 Markov E=    -120.763321445211     t=      445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7259 E=    -119.178772026908     steps=  217 RMS= 0.77603E-02 Markov E=    -120.763321445211     t=      445.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7260 E=    -120.306068782501     steps=  102 RMS= 0.72341E-02 Markov E=    -120.763321445211     t=      445.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7261 E=    -120.081159633788     steps=  113 RMS= 0.52050E-02 Markov E=    -120.763321445211     t=      445.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7262 E=    -120.539205453255     steps=   63 RMS= 0.69766E-02 Markov E=    -120.763321445211     t=      445.7
guidesymopt> initial guidesym value for identity orientation=    -20.13026962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22788950    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28549457     iterations=    15 aa     0.208923E-01     1.05479        -1.21914    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56295641     iterations=    16 aa     -2.20614        -1.64366         1.34671    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56295641     iterations=    11 aa     0.903437       -0.303606        0.958798    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61913504     iterations=     9 aa     -1.63403        -1.46326       -0.116516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22788950     iterations=     7 aa     0.103347        0.757406E-01    -2.42311    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96535392     iterations=    16 aa      1.56857        -2.57677        -1.54600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40980683     iterations=    10 aa     0.677648E-01    -1.03232        0.750001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28549457     iterations=    21 aa     -1.19834        -2.16589        -1.21194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56295641     iterations=    20 aa     0.913825       -0.283637         1.00164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61913504     iterations=    14 aa     0.223234        0.964729        0.938793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61913504     iterations=    14 aa     0.996958        0.190864        -1.18515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92949873     iterations=     8 aa    -0.183501       -0.323608        0.575541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61913504     iterations=    15 aa     0.449610        -2.34756        0.983318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28549457     iterations=    21 aa     -1.20296       -0.685116         2.56255    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96535392     iterations=    12 aa     0.412879        -1.11759         2.00950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61913504     iterations=    10 aa    -0.765364        -2.08887        0.430875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30311311     iterations=     8 aa      1.75634        -1.45278       -0.300613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22788950     iterations=    11 aa     -1.31056        -2.77105       -0.996704E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56295641     iterations=    10 aa     -2.22234        0.603310        0.616676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61913504     iterations=    19 aa      2.15842        -1.82021         1.45205    
guidesymopt> BEST orientation guidesym value     -20.96535392     for aa     0.4128788858        -1.117589717         2.009498087     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5392055     RMS=    0.6976587032E-02
guidesymcheck> mean and sd:         0.4309604360        0.3639179033 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5516909454        1.5516909454       -3.5774851185
guidesymcheck> mean and sd:         0.4071820015        0.3300862262 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7683516205        2.0422512082       -3.5097398406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7263 E=    -120.390645721355     steps=  106 RMS= 0.61118E-02 Markov E=    -120.539205453255     t=      445.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7264 E=    -119.571128029755     steps=  116 RMS= 0.61066E-02 Markov E=    -120.539205453255     t=      445.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7265 E=    -120.018674613064     steps=   69 RMS= 0.69560E-02 Markov E=    -120.539205453255     t=      445.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7266 E=    -120.226995972514     steps=   91 RMS= 0.65492E-02 Markov E=    -120.539205453255     t=      445.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7267 E=    -119.503458738569     steps=   92 RMS= 0.61719E-02 Markov E=    -120.539205453255     t=      446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7268 E=    -119.687092819704     steps=  126 RMS= 0.77754E-02 Markov E=    -120.539205453255     t=      446.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7269 E=    -120.066730143105     steps=  153 RMS= 0.75565E-02 Markov E=    -120.539205453255     t=      446.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7270 E=    -119.827888956866     steps=  118 RMS= 0.65857E-02 Markov E=    -120.539205453255     t=      446.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7271 E=    -119.969824650379     steps=   62 RMS= 0.72956E-02 Markov E=    -120.539205453255     t=      446.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7272 E=    -120.540744374828     steps=   65 RMS= 0.51439E-02 Markov E=    -120.539205453255     t=      446.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7273 E=    -119.725264864601     steps=  101 RMS= 0.66919E-02 Markov E=    -120.540744374828     t=      446.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7274 E=    -120.303492762906     steps=   58 RMS= 0.66215E-02 Markov E=    -120.540744374828     t=      446.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7275 E=    -120.635052089589     steps=  139 RMS= 0.75910E-02 Markov E=    -120.540744374828     t=      446.5
guidesymopt> initial guidesym value for identity orientation=    -20.14602072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44084673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31161630     iterations=    14 aa     -1.40589        0.770548         1.21404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38467497     iterations=    15 aa    -0.374623        -2.95123       -0.223970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42561426     iterations=    15 aa    -0.820421        0.291092        0.926673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36292702     iterations=     8 aa    -0.393686         1.40728        0.242911    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44084673     iterations=    10 aa      2.21417        0.830945         1.23917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07502307     iterations=     8 aa      3.03049       -0.408919       -0.396768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18361486     iterations=    17 aa      1.96975       -0.528607        -1.85707    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90974317     iterations=    12 aa     0.611005        0.852795        0.123895    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90974317     iterations=    12 aa      1.25614       -0.595516        -2.33149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04046776     iterations=    11 aa     -1.42454        -1.68663        -1.07450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44084673     iterations=    10 aa     0.475642         1.25337        -2.11719    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90974317     iterations=    13 aa    -0.815270E-01     1.14474         1.36923    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90974317     iterations=    18 aa     0.346983         1.01163        0.651011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54224053     iterations=    14 aa     0.222932       -0.891255       -0.911568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46576509     iterations=    14 aa      2.18987         2.02910        -1.54783    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30437562     iterations=    13 aa      1.67725        0.124985E-01     2.01091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36292702     iterations=    11 aa      1.24021         1.11019        -1.53358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20379489     iterations=    11 aa    -0.845957        -1.21284         1.53383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40276592     iterations=     7 aa      1.82944       -0.622750        0.425745    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97496799     iterations=    22 aa      2.15217        0.623099       -0.556116    
guidesymopt> BEST orientation guidesym value     -20.97496799     for aa      2.152174425        0.6230994563       -0.5561159767     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6350521     RMS=    0.7591018637E-02
guidesymcheck> mean and sd:         0.4530222334        0.3627673275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.1756136456        2.1756136456       -3.5360517200
guidesymcheck> mean and sd:         0.4206115566        0.3046341048 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4287741030        1.5846890383       -3.6622015841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7276 E=    -120.693353859705     steps=  103 RMS= 0.66184E-02 Markov E=    -120.635052089589     t=      446.6
guidesymopt> initial guidesym value for identity orientation=    -20.14408464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30883397    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29049149     iterations=    12 aa    -0.971018         1.09427        -1.60162    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30883397     iterations=     8 aa     0.103865         1.24211        -1.59806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20054369     iterations=    16 aa     -1.52504         1.83845         1.92537    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38181077     iterations=     5 aa      2.10572        -1.27198        0.350172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22594770     iterations=    12 aa     -1.86174        -1.36904        0.535932    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75676810     iterations=    16 aa     0.716732E-01    -1.06199         1.57907    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75676810     iterations=    24 aa     0.702275        -1.08049         2.46915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50767651     iterations=    12 aa      1.03202        0.454088         2.27619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62230749     iterations=    16 aa     -1.42225         1.58331       -0.413357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37713276     iterations=    11 aa      1.59528        -1.18665        0.415841    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89851555     iterations=    10 aa     -2.29493        0.931054        -1.36015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56830646     iterations=    16 aa    -0.231535        0.653139E-02     1.85280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41768686     iterations=     9 aa    -0.101464       -0.974802        -1.24632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65039712     iterations=    10 aa    -0.748521         1.53342        0.817025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28343795     iterations=    12 aa     0.348752         1.91646         1.29627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50767651     iterations=    14 aa     -1.48336         1.71332       -0.361859E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65039712     iterations=    12 aa    -0.367224        -1.46048       -0.258919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20084930     iterations=     7 aa      1.05067       -0.899724         1.05831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29049149     iterations=    13 aa     0.963736         1.86877         1.30578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33846591     iterations=    17 aa      1.90778         1.23110         1.56732    
guidesymopt> BEST orientation guidesym value     -20.89851555     for aa     -2.294927986        0.9310542060        -1.360145748     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6933539     RMS=    0.6618356002E-02
guidesymcheck> mean and sd:         0.4636613235        0.3593185370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8284767982        1.8284767982       -3.3411823392
guidesymcheck> mean and sd:         0.4547578870        0.3493882458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5071608145        1.6695361097       -3.0331118518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7277 E=    -120.307910657476     steps=   86 RMS= 0.68325E-02 Markov E=    -120.693353859705     t=      446.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7278 E=    -120.582739540531     steps=   80 RMS= 0.65188E-02 Markov E=    -120.693353859705     t=      446.7
guidesymopt> initial guidesym value for identity orientation=    -20.14543275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33150773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95409363     iterations=    17 aa     0.322822         1.01841        0.738928    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95409363     iterations=    11 aa      2.22363        -1.67821         1.59358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60576015     iterations=    10 aa     0.852528E-01    -1.49151        0.199250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55262303     iterations=    15 aa     -1.50011        -2.63689       -0.273736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67739886     iterations=    10 aa      1.11160        0.230669         1.22538    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95409363     iterations=    14 aa     0.854238        0.610801       -0.427027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29151060     iterations=     7 aa    -0.922446        -1.02108         1.22649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38668246     iterations=     9 aa    -0.440413        -1.01656        -1.74587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60576015     iterations=     9 aa      1.31373         1.20715        -1.13607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72014769     iterations=    10 aa      1.78287         1.30261       -0.229389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37889306     iterations=     8 aa    -0.202589        0.680027       -0.688467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60576015     iterations=    17 aa     -1.45226         1.17370         1.40929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37889306     iterations=     8 aa     0.170040        0.767936        -1.65510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01245610     iterations=    12 aa    -0.126621       -0.267325       -0.175663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72014769     iterations=    13 aa     0.138968        -1.05377         1.58764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28159174     iterations=     7 aa     -1.88230       -0.161753       -0.141311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12685500     iterations=    14 aa     -1.82646         1.70259         2.04244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72014769     iterations=    10 aa     -1.09779        0.215394        -1.88099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67739886     iterations=    12 aa     0.153291        -1.21479        -1.72978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38668246     iterations=    21 aa      1.41645         2.05754        -1.18292    
guidesymopt> BEST orientation guidesym value     -20.95409363     for aa      2.223626937        -1.678212468         1.593581053     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5827395     RMS=    0.6518828103E-02
guidesymcheck> mean and sd:         0.4429383015        0.3845459629 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.6308950369        1.6308950369       -3.4516625772
      28        2.2281834032        2.2281834032       -3.5425914475
guidesymcheck> suggest replacing atom       28 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7279 E=     -119.2028069513 steps=   64 RMS= 0.68910E-02                               t=      446.8
guidesymcheck> suggest replacing atom       47 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7280 E=     -120.4409393885 steps=  107 RMS= 0.74379E-02                               t=      446.8
guidesymcheck> mean and sd:         0.4455289520        0.3571138912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5490936104        1.7119256830       -3.2064626210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7281 E=    -119.408746419500     steps=  125 RMS= 0.68420E-02 Markov E=    -120.582739540531     t=      446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7282 E=    -119.555202449237     steps=   54 RMS= 0.74391E-02 Markov E=    -120.582739540531     t=      446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7283 E=    -120.592448907147     steps=   69 RMS= 0.60883E-02 Markov E=    -120.582739540531     t=      447.0
guidesymopt> initial guidesym value for identity orientation=    -20.17659629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34309125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58345470     iterations=    13 aa    -0.771175E-01    0.204195       -0.483957    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62762281     iterations=    12 aa    -0.370462         1.62468        0.463656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31864097     iterations=     9 aa    -0.344378        -2.06366       -0.971172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44259746     iterations=    20 aa     -1.27290        0.140411        0.998663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28746361     iterations=     8 aa    -0.693773        -1.91901         1.04631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28928138     iterations=     9 aa     -1.27915        0.246383       -0.468879    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99222319     iterations=    10 aa    -0.982921         1.08626         2.54145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30525296     iterations=     8 aa     0.876867        0.500082        0.687100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40470982     iterations=     8 aa     -1.15588       -0.222632         2.09721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34309125     iterations=    11 aa      2.02419       -0.991939        0.605139E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30525296     iterations=    10 aa    -0.229502        -2.57932         1.35643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15601679     iterations=     8 aa     -2.09732         1.66586       -0.432707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40553455     iterations=    14 aa     -2.32288       -0.766036        0.680473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21745425     iterations=    20 aa     -2.65725       -0.699125         1.64154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34309125     iterations=    12 aa    -0.783360       -0.942321         2.53345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40470982     iterations=     8 aa    -0.443539        0.840778       -0.224455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71353422     iterations=    14 aa     -2.17627         1.81822         1.43270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58345470     iterations=     6 aa     0.979960E-01    0.236893        -1.98360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44259746     iterations=    11 aa      1.90387         1.40857         1.60170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26296784     iterations=    10 aa     -1.57569         2.09196        0.465747    
guidesymopt> BEST orientation guidesym value     -20.99222319     for aa    -0.9829213000         1.086261314         2.541449031     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5924489     RMS=    0.6088305739E-02
guidesymcheck> mean and sd:         0.4532715071        0.3635557003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5600439166        1.5600439166       -3.1148993861
guidesymcheck> mean and sd:         0.4376313769        0.3709264791 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1363847959        2.2762856528       -3.5485582676
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7284 E=    -120.592576295623     steps=  110 RMS= 0.66934E-02 Markov E=    -120.592448907147     t=      447.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7285 E=    -120.620512331729     steps=   69 RMS= 0.56409E-02 Markov E=    -120.592576295623     t=      447.1
guidesymopt> initial guidesym value for identity orientation=    -20.26666357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59976714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88989830     iterations=    13 aa    -0.579472       -0.731799        0.171195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33558929     iterations=    10 aa     0.499050         1.44295        -2.04482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38286007     iterations=    10 aa     0.983305       -0.352952       -0.889870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59976714     iterations=    10 aa     -2.35644        0.471808       -0.692215    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88989830     iterations=    16 aa     0.769205         2.11204        0.453714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17598624     iterations=     7 aa      1.08798        -1.72460       -0.940797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14174745     iterations=    10 aa     -1.20152        -1.51048        -1.15794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41035715     iterations=     8 aa     0.911042       -0.199704         1.12345    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88989830     iterations=    17 aa      2.39359       -0.333852       -0.986987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24976659     iterations=     7 aa    -0.546820E-01     1.70668         2.26485    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88989830     iterations=    10 aa     0.183962        -1.05658         1.71470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13868997     iterations=     7 aa      1.61683        -1.16833         1.04233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32610766     iterations=     8 aa     0.964735        -2.30016         1.82085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32610766     iterations=    11 aa     -1.35817         1.64306         2.82766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63641595     iterations=    13 aa     -2.24035        0.516256        -2.40076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52954973     iterations=    11 aa      2.49536       -0.777811       -0.773425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55842567     iterations=     7 aa    -0.159918E-01    -1.31866        -1.97189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41035715     iterations=    13 aa     0.316902       -0.844428       -0.733402    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32640152     iterations=     8 aa     0.542760        -1.03016        0.501196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51283644     iterations=    18 aa      2.10635       -0.911260        0.567273    
guidesymopt> BEST orientation guidesym value     -20.88989830     for aa    -0.5794722581       -0.7317991616        0.1711949307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6205123     RMS=    0.5640860023E-02
guidesymcheck> mean and sd:         0.4734495042        0.3808274093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.4178695429        2.4178695429       -3.6849246725
guidesymcheck> mean and sd:         0.4704117871        0.3813334928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.5193101381        2.6946304554       -3.7269081875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7286 E=    -119.794834189336     steps=   79 RMS= 0.55917E-02 Markov E=    -120.620512331729     t=      447.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7287 E=    -120.687904584471     steps=  106 RMS= 0.60923E-02 Markov E=    -120.620512331729     t=      447.3
guidesymopt> initial guidesym value for identity orientation=    -20.17991535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83794045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68120543     iterations=    14 aa     0.740035        0.622274       -0.316706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51369409     iterations=    13 aa     0.549840       -0.787521       -0.532456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56751058     iterations=    17 aa    -0.814288        -1.30964         2.98263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68120543     iterations=    10 aa     0.167768        0.992184        0.977943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56751058     iterations=    21 aa     0.716248E-01     1.09640        -1.75157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14169442     iterations=    16 aa      1.89784       -0.611695         1.03899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49792622     iterations=     8 aa     -2.19176        0.368415         2.05498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07165842     iterations=     7 aa     -1.85144        -1.88606        0.425238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56751058     iterations=    18 aa      1.75229        -1.31940        0.364789E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83794045     iterations=    16 aa      1.31332         1.74460        0.127533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04526202     iterations=    11 aa     -1.61504        0.346451         2.42071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11107723     iterations=    16 aa     -2.64492         1.31880       -0.896885E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56751058     iterations=    22 aa      1.99577         1.76907         1.34956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68120543     iterations=     9 aa     0.874378        0.455208       -0.719584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17493523     iterations=    13 aa      2.86212        0.516076       -0.867514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03598903     iterations=     8 aa     0.322221         1.36694         1.51617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68120543     iterations=    10 aa    -0.119055         1.06186         1.48410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50262131     iterations=    10 aa     -2.04674        0.457598        0.354903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11117392     iterations=    10 aa     0.644433       -0.560314        -2.29909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49792622     iterations=     8 aa     -2.02973       -0.637609E-01    -2.17437    
guidesymopt> BEST orientation guidesym value     -20.83794045     for aa      1.313317431         1.744597074        0.1275325430     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6879046     RMS=    0.6092335265E-02
guidesymcheck> mean and sd:         0.4462322043        0.3378431653 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8137690784        1.8137690784       -3.6441516002
guidesymcheck> mean and sd:         0.4568203506        0.3506551702 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5681251718        2.7653122499       -3.4475362472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7288 E=    -120.509873539913     steps=   65 RMS= 0.61007E-02 Markov E=    -120.687904584471     t=      447.3
guidesymopt> initial guidesym value for identity orientation=    -19.93513505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70777376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48292328     iterations=    11 aa    -0.864815        -1.26207         2.89454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11479689     iterations=    11 aa    -0.598669         1.57349        0.595473E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36952230     iterations=    11 aa      1.06506       -0.702638E-01    0.757095    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70777376     iterations=     9 aa     -1.98411         1.95493         1.46197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24668690     iterations=    13 aa      1.02028         3.07888        0.388042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48292328     iterations=     9 aa    -0.426032        0.907264       -0.837710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37921088     iterations=    13 aa     0.870822       -0.247390         1.01459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31102184     iterations=     8 aa      1.71721         2.45338        -1.01272    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37921088     iterations=    10 aa     0.978560        0.654026E-01     1.64866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43283778     iterations=    10 aa    -0.981927         1.45019         1.03073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35679974     iterations=    13 aa      1.18239         2.09450        -1.01147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43283778     iterations=     7 aa      1.85907        0.638568        -1.66642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22229361     iterations=    12 aa     -1.64728        -2.03514         1.10722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05823670     iterations=    18 aa     -1.47911       -0.524819        0.822748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06667779     iterations=    18 aa     0.620685E-01    -2.89253        0.930688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21820687     iterations=     9 aa      1.31225        0.516861        0.654198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36966718     iterations=    18 aa     0.885073       -0.398689        0.456681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31102184     iterations=    13 aa     -2.51208       -0.846274        0.705292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37921088     iterations=    15 aa     -2.37958        0.245606        0.724288    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70777376     iterations=    12 aa      2.21919        0.416738       -0.671826    
guidesymopt> BEST orientation guidesym value     -20.70777376     for aa     0.5820732245         2.159225038        0.5823692457     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5098735     RMS=    0.6100725769E-02
guidesymcheck> mean and sd:         0.4788206995        0.3539647985 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5675061142        1.5675061142       -2.8929851369
      13        1.5727183553        1.5727183553       -3.5417872501
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7289 E=     -119.9443271683 steps=   75 RMS= 0.73901E-02                               t=      447.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7290 E=     -119.5259971269 steps=  123 RMS= 0.51826E-02                               t=      447.5
guidesymcheck> mean and sd:         0.5000917156        0.3878182526 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.6860734379        2.2393982413       -2.9768863666
      57        1.7998183933        1.9445961355       -3.6391565047
guidesymcheck> suggest replacing atom       57 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7291 E=     -119.0475891373 steps=   54 RMS= 0.78299E-02                               t=      447.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7292 E=     -120.8330088207 steps=  133 RMS= 0.79950E-02                               t=      447.6
guidesymcheck> new minimum improves the energy from     -120.5098735     to     -120.8330088    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7293 E=    -120.304567332241     steps=  113 RMS= 0.61618E-02 Markov E=    -120.833008820651     t=      447.6
guidesymopt> initial guidesym value for identity orientation=    -19.65420666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43995423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72924867     iterations=    12 aa     -1.25601         1.53591        -1.96475    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43995423     iterations=    10 aa    -0.797486E-01    -2.33432       -0.783098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82471761     iterations=    13 aa     -1.28439         1.76931         1.40327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32497610     iterations=    17 aa     -2.44004       -0.496239        0.984878    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71323117     iterations=    17 aa      2.09682        0.634446       -0.485326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43995423     iterations=    11 aa      2.20329       -0.632618        0.640384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32497610     iterations=    15 aa    -0.850710       -0.959603        -2.72063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92463453     iterations=    11 aa     -1.77961       -0.530427        0.498878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43995423     iterations=    14 aa      1.73455         2.49578         1.46929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22047429     iterations=     8 aa      1.30509         2.08685        0.382950    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71323117     iterations=     9 aa      1.25824        -2.75538        -1.57093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32776723     iterations=    12 aa     0.399430        -1.09396        -1.13228    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71323117     iterations=     8 aa      1.79085         1.19639       -0.147422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82471761     iterations=    12 aa     -1.62562        0.538783        -2.34579    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05927208     iterations=    14 aa     -1.51326       -0.299602        0.446224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92463453     iterations=     8 aa     0.150897        -1.77897        -2.28915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91696030     iterations=     9 aa      1.81875        0.574007E-01     2.03383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73924832     iterations=    13 aa    -0.310836E-01     1.74420         1.05416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32497610     iterations=    13 aa      1.01261        0.638438         2.49118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05927208     iterations=     9 aa      1.41590       -0.874700       -0.718699    
guidesymopt> BEST orientation guidesym value     -20.71323117     for aa      1.790845162         1.196385675       -0.1474223984     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8330088     RMS=    0.6161826097E-02
guidesymcheck> mean and sd:         0.4552030697        0.3773424992 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4623837408        0.4058724227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9091460536        3.3282038101       -3.6537908040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7294 E=    -119.450141341330     steps=   69 RMS= 0.66854E-02 Markov E=    -120.833008820651     t=      447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7295 E=    -118.104835613064     steps=  152 RMS= 0.62245E-02 Markov E=    -120.833008820651     t=      447.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7296 E=    -119.730887608660     steps=  109 RMS= 0.77005E-02 Markov E=    -120.833008820651     t=      447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7297 E=    -120.839662191201     steps=   64 RMS= 0.77525E-02 Markov E=    -120.833008820651     t=      447.9
guidesymopt> initial guidesym value for identity orientation=    -19.78544511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91824442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21972978     iterations=    10 aa     0.651210       -0.268766         1.41198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07940828     iterations=    11 aa      1.34520        -1.14958       -0.973544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07940828     iterations=     9 aa    -0.807323         1.50591        -1.61667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44730485     iterations=     9 aa    -0.764155        0.572314        0.429909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02215616     iterations=    10 aa    -0.428352         2.19198        -1.71240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96870918     iterations=    11 aa      1.75330        -2.50843        0.226471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93474655     iterations=     7 aa     -2.76905       -0.191556       -0.570021    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91824442     iterations=     7 aa      1.02951         1.92510        0.412992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07940828     iterations=    13 aa      1.49612       -0.848257       -0.694376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21972978     iterations=    10 aa     0.128910       -0.638258       -0.475813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86372564     iterations=     8 aa    -0.471602        -2.31847         1.44041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37253543     iterations=     7 aa    -0.617962       -0.416575        0.222744E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32618944     iterations=    12 aa     -2.47921       -0.208851        0.975884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76391264     iterations=     7 aa     0.585627         1.59418        0.350988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07884522     iterations=     7 aa    -0.785449        -1.41956       -0.631003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87206837     iterations=    28 aa     0.678840        0.517392        -3.19236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94803562     iterations=    10 aa      1.34874       -0.731429         1.28377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21972978     iterations=    19 aa      1.02061         2.43070       -0.657721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32618944     iterations=    11 aa     -2.44654        -1.05792         1.20891    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91824442     iterations=     7 aa     -1.04508        0.915935        -2.55902    
guidesymopt> BEST orientation guidesym value     -20.91824442     for aa     -1.045075711        0.9159353219        -2.559021268     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8396622     RMS=    0.7752495194E-02
guidesymcheck> mean and sd:         0.4194377322        0.3435547141 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4138079782        0.3450333819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6030481517        1.9423567645       -3.3937793138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7298 E=    -120.683259374304     steps=   63 RMS= 0.67829E-02 Markov E=    -120.839662191201     t=      448.0
guidesymopt> initial guidesym value for identity orientation=    -19.80505497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93076300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40600690     iterations=    18 aa      1.02471       -0.680449        -2.13519    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93076300     iterations=    11 aa      1.90385         1.06273       -0.246169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66154027     iterations=     7 aa     -1.07623        0.173147E-01     1.61143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66154027     iterations=    17 aa      1.69120        -1.40660        0.228043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26986780     iterations=    13 aa      1.02799         1.21819         2.48010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90448437     iterations=    15 aa     -2.62869        -1.02746        0.865170E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07300361     iterations=    10 aa      1.83092       -0.665440         1.91593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69237181     iterations=    14 aa    -0.389782        0.444840        -1.21435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66154027     iterations=    11 aa     -1.13830       -0.274874         2.05982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90381897     iterations=    13 aa    -0.677294         1.76409        -1.41895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03780370     iterations=    10 aa      2.00114         1.95666       -0.878020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95975422     iterations=     8 aa     -1.32277        -2.88731        0.146822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01017591     iterations=     7 aa      1.71554       -0.118895        0.145022    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93076300     iterations=    10 aa      2.26635        0.140792       -0.737594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26986780     iterations=    22 aa      1.19932        0.896570E-02     1.05068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66154027     iterations=    17 aa      2.41808        0.342604         1.08289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07300361     iterations=    18 aa      1.27837        -1.16165         1.38122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90448437     iterations=     7 aa     0.150569       -0.439503        -2.81475    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93076300     iterations=    20 aa      1.79278         1.22857       -0.141718    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93076300     iterations=     9 aa     -1.09902        0.386381        -1.92733    
guidesymopt> BEST orientation guidesym value     -20.93076300     for aa     -1.099023211        0.3863813106        -1.927325918     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6832594     RMS=    0.6782920119E-02
guidesymcheck> mean and sd:         0.4355943862        0.3753072511 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367821254        0.3879528546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9031668336        2.1537223278       -3.6821673600
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7299 E=    -119.958560806496     steps=  153 RMS= 0.62519E-02 Markov E=    -120.683259374304     t=      448.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7300 E=    -120.504108217697     steps=   62 RMS= 0.75954E-02 Markov E=    -120.683259374304     t=      448.1
guidesymopt> initial guidesym value for identity orientation=    -19.98106638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03645807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86801302     iterations=     8 aa    -0.395146         1.80815        -2.15523    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48150508     iterations=     8 aa      1.01550        0.463339         2.12114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03127760     iterations=    11 aa     -1.62495        0.318000       -0.432266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25146064     iterations=    18 aa      1.04817       -0.435373        -2.00980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03127760     iterations=     9 aa     -1.42278       -0.911015        0.728987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15327539     iterations=     7 aa    -0.817071         1.53359        0.358729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94268863     iterations=    10 aa     0.446600       -0.390073       -0.714631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69832390     iterations=     9 aa     -2.68616       -0.220876        -1.26185    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49949369     iterations=    27 aa    -0.789474        -2.20577        -1.24049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33084703     iterations=    15 aa     -1.00817        0.459887E-01    -1.99725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48150508     iterations=    18 aa     -2.13745        -1.63585         1.27238    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49949369     iterations=    18 aa     -1.26532       -0.653740         2.29262    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49949369     iterations=    10 aa    -0.807221        0.722625        0.188791    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49949369     iterations=    18 aa     0.547354         1.22004        -2.03929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03127760     iterations=     9 aa     -1.63987       -0.932708E-03   -0.136564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65740459     iterations=     9 aa     -2.79700        0.276780E-01   -0.720279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39391946     iterations=    12 aa     -1.94659        0.303774        0.574204    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49949369     iterations=    34 aa     0.243006        -2.13678       -0.753066    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49949369     iterations=    15 aa      1.79978        -1.04644        0.379412    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49949369     iterations=     7 aa      1.79860         2.18500         1.68133    
guidesymopt> BEST orientation guidesym value     -20.49949369     for aa     -1.265324185       -0.6537402138         2.292624502     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5041082     RMS=    0.7595356041E-02
guidesymcheck> mean and sd:         0.5105602489        0.4041700510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5138177097        0.4036197742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7578564215        3.3941541822       -2.9857998299
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7301 E=    -119.589541095241     steps=  118 RMS= 0.65981E-02 Markov E=    -120.504108217697     t=      448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7302 E=    -121.002373573564     steps=   65 RMS= 0.73548E-02 Markov E=    -120.504108217697     t=      448.3
guidesymopt> initial guidesym value for identity orientation=    -20.01539334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15342994    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27756238     iterations=     8 aa      2.02551        0.207030        -1.86969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15342994     iterations=     7 aa     0.102244        0.537815E-01   -0.984489    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48202135     iterations=     7 aa    -0.187004         1.03023         1.49537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93413132     iterations=     9 aa     -1.13141        -1.43146        -2.09576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06638524     iterations=     9 aa     -1.37614        0.662842        -1.19129    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49126817     iterations=    10 aa     -1.26812        -1.78808        0.309631    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58297137     iterations=    12 aa     -1.24257       -0.361685         2.03118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49126817     iterations=    11 aa     -1.57459        -1.50303        0.922226E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06743611     iterations=     7 aa     -1.26965        -1.54904        -1.40650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15342994     iterations=    11 aa    -0.144646        0.972862E-01     3.14017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83253955     iterations=     6 aa     0.121238         1.06421        -2.94770    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95271289     iterations=    10 aa     -1.05877        0.145388E-01    -1.31591    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95271289     iterations=    19 aa     -2.70215         1.52315         1.54538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48202135     iterations=    19 aa     -2.20252       -0.647651       -0.707535    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95271289     iterations=     8 aa    -0.426903       -0.908323        0.780164    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95271289     iterations=    16 aa     -1.75748         2.13016         1.46510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48202135     iterations=    11 aa     -2.40944        0.387562E-01   -0.999687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83253955     iterations=     9 aa    -0.623221       -0.434510         1.38669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52644964     iterations=    10 aa    -0.620084        -1.06748        -2.46028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48202135     iterations=    18 aa      1.15162       -0.326247        -2.20069    
guidesymopt> BEST orientation guidesym value     -20.95271289     for aa     -1.058769544        0.1453875845E-01    -1.315911673     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0023736     RMS=    0.7354762352E-02
guidesymcheck> mean and sd:         0.4330616138        0.4372728457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3720678118        2.3720678118       -3.8580904516
guidesymcheck> mean and sd:         0.3996529061        0.3757081734 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5366202386        3.9086880503       -3.8580904516
      28        2.0742909529        2.5364606840       -3.0575080780
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7303 E=     -120.0559587239 steps=   41 RMS= 0.67168E-02                               t=      448.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7304 E=     -121.0925990767 steps=   62 RMS= 0.43610E-02                               t=      448.4
guidesymcheck> new minimum improves the energy from     -121.0023736     to     -121.0925991    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7305 E=    -120.154705533545     steps=  155 RMS= 0.65463E-02 Markov E=    -121.092599076674     t=      448.5
guidesymopt> initial guidesym value for identity orientation=    -20.07591989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20423376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98606695     iterations=    12 aa      1.48649        0.291705        0.194753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87686074     iterations=    13 aa      2.81657         1.18433        0.528467    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20423376     iterations=    17 aa      2.83021        -1.39373        0.121252    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44393602     iterations=     9 aa    -0.220677         2.34828       -0.754293    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44393602     iterations=    11 aa      1.03180        0.346431         1.98341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25651714     iterations=     9 aa      1.23367         2.07305        -1.40265    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52270275     iterations=    13 aa      1.01542       -0.583900        0.191215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86986604     iterations=    13 aa     0.238702        0.707016        -1.33919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35034456     iterations=    21 aa      1.01018       -0.649725        -2.30457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01512383     iterations=     9 aa    -0.809848        0.605031        -1.36927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03916620     iterations=    11 aa     0.245011         1.45058       -0.790523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18422625     iterations=    17 aa     -1.03529        -1.31253       -0.932203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82566995     iterations=     9 aa    -0.975116        -1.48474         1.93191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41638032     iterations=    10 aa     0.190662E-01     1.17702        -1.34454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86986604     iterations=    12 aa      1.92355        -1.60265        0.432448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18422625     iterations=    17 aa     -1.07508        -1.29010       -0.972529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34400943     iterations=    10 aa     0.360394         1.00038        -2.27700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44393602     iterations=     7 aa     0.883696       -0.286512        0.819960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04145534     iterations=    11 aa     0.751996       -0.359306        -2.01706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20423376     iterations=    11 aa      2.40225        -2.01578        0.122856    
guidesymopt> BEST orientation guidesym value     -20.52270275     for aa      1.015415765       -0.5839000604        0.1912151789     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0925991     RMS=    0.6546345743E-02
guidesymcheck> mean and sd:         0.5143257177        0.4060877870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5019373854        0.3987761778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8716653086        3.1510351121       -3.8537203163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7306 E=    -121.090659168562     steps=  112 RMS= 0.76193E-02 Markov E=    -121.092599076674     t=      448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7307 E=    -120.667334086588     steps=   80 RMS= 0.60966E-02 Markov E=    -121.090659168562     t=      448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7308 E=    -120.780682375525     steps=  159 RMS= 0.74074E-02 Markov E=    -121.090659168562     t=      448.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.10163403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18570987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46257160     iterations=    20 aa      1.02652        -2.25439         1.05523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45377055     iterations=    19 aa     0.163028       -0.931246        -1.36688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95613184     iterations=     7 aa      1.87430         2.13771        0.264404    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22593909     iterations=    16 aa     0.726348       -0.655507        0.444196    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46257160     iterations=    25 aa    -0.314392E-01    0.978841         1.19882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05092990     iterations=    16 aa      2.39387        0.285498         1.40873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08035546     iterations=     7 aa     0.710136         2.44897         1.14726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11121444     iterations=    13 aa      2.52886         1.13257        0.918183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08420710     iterations=     8 aa     0.488439       -0.487413         1.37044    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77342655     iterations=     9 aa    -0.323077        0.912604        -1.21796    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77342655     iterations=    10 aa    -0.944760        0.380253E-01    0.990391    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77342655     iterations=    13 aa      1.55969        -1.62119       -0.250148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13263836     iterations=    12 aa    -0.353063         1.46889        0.375837    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77342655     iterations=    18 aa    -0.217918        0.971182        -1.43689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45377055     iterations=    19 aa     0.898975       -0.120588        0.991609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55207944     iterations=    36 aa     0.439039        -1.23809        -1.14816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46257160     iterations=     8 aa     -2.35149       -0.338568       -0.849991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17797318     iterations=     8 aa     -1.21889       -0.749155        0.409409    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86527404     iterations=    22 aa     -1.12904        0.560706        -2.18208    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86527404     iterations=    11 aa      1.66848         1.35591       -0.840557E-01
guidesymopt> BEST orientation guidesym value     -20.86527404     for aa     -1.129038989        0.5607056948        -2.182080771     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7806824     RMS=    0.7407381763E-02
guidesymcheck> mean and sd:         0.4087089134        0.2859863105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6571040070        1.6571040070       -3.5139367407
guidesymcheck> mean and sd:         0.3794254901        0.2230575087 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7309 E=    -119.930918657849     steps=  104 RMS= 0.68903E-02 Markov E=    -120.780682375525     t=      448.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7310 E=    -119.813934595596     steps=  185 RMS= 0.76677E-02 Markov E=    -120.780682375525     t=      448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7311 E=    -120.779843897633     steps=   51 RMS= 0.77300E-02 Markov E=    -120.780682375525     t=      448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7312 E=    -120.283753513913     steps=   68 RMS= 0.62762E-02 Markov E=    -120.779843897633     t=      449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7313 E=    -120.781259226629     steps=   61 RMS= 0.55696E-02 Markov E=    -120.779843897633     t=      449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7314 E=    -118.866762686099     steps=  124 RMS= 0.79932E-02 Markov E=    -120.781259226629     t=      449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7315 E=    -120.781257822816     steps=   63 RMS= 0.55773E-02 Markov E=    -120.781259226629     t=      449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7316 E=    -119.743823111831     steps=   81 RMS= 0.72447E-02 Markov E=    -120.781257822816     t=      449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7317 E=    -119.903346172005     steps=  129 RMS= 0.62523E-02 Markov E=    -120.781257822816     t=      449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7318 E=    -119.445587402997     steps=  105 RMS= 0.68669E-02 Markov E=    -120.781257822816     t=      449.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7319 E=    -119.993246781164     steps=   57 RMS= 0.75935E-02 Markov E=    -120.781257822816     t=      449.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7320 E=    -119.546869089851     steps=  149 RMS= 0.78483E-02 Markov E=    -120.781257822816     t=      449.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7321 E=    -119.192749786849     steps=   99 RMS= 0.71754E-02 Markov E=    -120.781257822816     t=      449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7322 E=    -120.781286796735     steps=   70 RMS= 0.53752E-02 Markov E=    -120.781257822816     t=      449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7323 E=    -120.780688244640     steps=   56 RMS= 0.70867E-02 Markov E=    -120.781286796735     t=      449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7324 E=    -120.781206166121     steps=   54 RMS= 0.59953E-02 Markov E=    -120.780688244640     t=      449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7325 E=    -120.454720536052     steps=   73 RMS= 0.75028E-02 Markov E=    -120.781206166121     t=      449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7326 E=    -120.235693671792     steps=   97 RMS= 0.65517E-02 Markov E=    -120.781206166121     t=      449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7327 E=    -120.779810102713     steps=   76 RMS= 0.73474E-02 Markov E=    -120.781206166121     t=      449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7328 E=    -120.121523700035     steps=   80 RMS= 0.70050E-02 Markov E=    -120.779810102713     t=      449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7329 E=    -119.928249990665     steps=  124 RMS= 0.70640E-02 Markov E=    -120.779810102713     t=      449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7330 E=    -120.597591596928     steps=   64 RMS= 0.70321E-02 Markov E=    -120.779810102713     t=      449.9
guidesymopt> initial guidesym value for identity orientation=    -20.00229250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17515353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01021332     iterations=     7 aa     -1.82407         1.85914        0.509455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01021332     iterations=     8 aa    -0.782940       -0.299011        -2.53852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56863581     iterations=    22 aa    -0.722214       -0.646488       -0.416505E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80155766     iterations=     8 aa     0.502462         1.62580        0.637989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51887012     iterations=    16 aa    -0.482596        -3.29019         1.33007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51887012     iterations=    11 aa     0.360249       -0.830580       -0.885107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17515353     iterations=     8 aa      2.27151        -2.10250        0.179553    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19657204     iterations=     7 aa     -1.23231        -1.36599         1.20205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42891729     iterations=    13 aa      1.54128         1.46164       -0.317813    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56863581     iterations=     9 aa     0.942409         1.99289        0.426534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32510576     iterations=     9 aa      1.94155       -0.582729        0.692187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43332406     iterations=    14 aa      1.44347         1.84132       -0.725809E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17515353     iterations=     9 aa     0.550152E-01    0.110071       -0.116704    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56863581     iterations=    11 aa     -1.72345         2.11095         1.43142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19657204     iterations=    15 aa     0.898232        -1.44197        -1.63017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11573472     iterations=    14 aa     -2.13528        0.325980         1.68740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96781972     iterations=     9 aa      2.05552        0.253215       -0.198690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32510576     iterations=     8 aa     -1.70026        -1.87376        -1.68962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51887012     iterations=     6 aa      1.15196         2.41540        -1.21278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32510576     iterations=    11 aa    -0.629549        -2.12965        -1.27815    
guidesymopt> BEST orientation guidesym value     -20.56863581     for aa    -0.7222136494       -0.6464881526       -0.4165049855E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5975916     RMS=    0.7032079625E-02
guidesymcheck> mean and sd:         0.4577777221        0.3161958727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6309642063        1.6309642063       -3.7334527552
guidesymcheck> mean and sd:         0.4532067583        0.3777173779 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5984351217        3.5437268506       -3.1209444027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7331 E=    -120.104862320967     steps=  131 RMS= 0.79987E-02 Markov E=    -120.597591596928     t=      450.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7332 E=    -119.476958097102     steps=  151 RMS= 0.63358E-02 Markov E=    -120.597591596928     t=      450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7333 E=    -120.452983642785     steps=  114 RMS= 0.78073E-02 Markov E=    -120.597591596928     t=      450.1
guidesymopt> initial guidesym value for identity orientation=    -19.88716305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45621603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10082047     iterations=    15 aa     -2.88118        -1.03478       -0.132540    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49509052     iterations=    18 aa      1.61888        -2.19483         1.48504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45621603     iterations=    21 aa     0.281916         2.42349       -0.941826    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49509052     iterations=    15 aa     -1.89740        -1.01393       -0.212858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16714294     iterations=    10 aa      1.52233       -0.568634         1.74943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85831371     iterations=    17 aa     0.396209       -0.344744         2.50774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10082047     iterations=    14 aa     0.834012        -2.93183        0.108874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77626745     iterations=    18 aa      1.29512         1.83820       -0.743626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10082047     iterations=    12 aa      2.39554        -1.97101        0.171979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45621603     iterations=    11 aa     -2.40300       -0.336665        0.914291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16714294     iterations=     7 aa      1.94512        0.203481         2.39168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10082047     iterations=     9 aa     -2.71259        -1.39749       -0.115549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89649842     iterations=     8 aa    -0.949957        0.120040       -0.419675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10082047     iterations=    11 aa      1.81538         2.70167        0.387877E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20328997     iterations=     9 aa     -1.26540       -0.148741         1.68118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87749617     iterations=     8 aa    -0.393066       -0.487196        -1.54798    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70785066     iterations=     9 aa     -1.79847         2.07323         1.45458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03018363     iterations=    11 aa    -0.202923         2.22459         1.87599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03018363     iterations=    15 aa    -0.664204         1.84637        -2.29390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90084888     iterations=     9 aa     0.911025         1.62061       -0.199949    
guidesymopt> BEST orientation guidesym value     -20.70785066     for aa     -1.798471534         2.073230623         1.454575718     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4529836     RMS=    0.7807337152E-02
guidesymcheck> mean and sd:         0.3925084184        0.2652053931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3104414291        1.3104414291       -3.5552170903
guidesymcheck> mean and sd:         0.4183780198        0.2986695510 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5313315430        2.8417729721       -3.5552170903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7334 E=    -119.745334726117     steps=  120 RMS= 0.78795E-02 Markov E=    -120.452983642785     t=      450.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7335 E=    -119.746427917359     steps=  156 RMS= 0.58766E-02 Markov E=    -120.452983642785     t=      450.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7336 E=    -119.790536146794     steps=   68 RMS= 0.65073E-02 Markov E=    -120.452983642785     t=      450.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7337 E=    -119.662161868559     steps=   82 RMS= 0.71122E-02 Markov E=    -120.452983642785     t=      450.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7338 E=    -120.884218285909     steps=   66 RMS= 0.71609E-02 Markov E=    -120.452983642785     t=      450.5
guidesymopt> initial guidesym value for identity orientation=    -20.05642138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00571132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54001351     iterations=    17 aa     -1.04279        -1.89518        0.496850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13397776     iterations=     9 aa    -0.517918       -0.449325        0.322139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03202062     iterations=     7 aa      1.34549         1.34822        -1.32507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21242437     iterations=    11 aa     -1.79531         1.31463        0.122845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92665564     iterations=     9 aa    -0.762543       -0.527373         1.17537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21242437     iterations=    14 aa     0.335931         2.41375       -0.991738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21242437     iterations=    11 aa     0.909251       -0.272999        0.837987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20177278     iterations=    30 aa     0.135570        0.997551        -1.60046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20177278     iterations=    10 aa    -0.719446        -2.38205        -1.01637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97148280     iterations=     7 aa     0.780452        -1.55580        -1.75681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74895731     iterations=     6 aa    -0.147333        0.711022        0.707704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20177278     iterations=    13 aa      2.31483         1.37783         1.26531    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54001351     iterations=    14 aa    -0.531116        -2.16728        0.790315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21242437     iterations=    13 aa     0.978842        0.904217         2.68345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05674149     iterations=    17 aa     0.778850         2.20215        -1.59880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21242437     iterations=     9 aa     0.905178         2.38746        -1.17294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77946912     iterations=    10 aa     -1.81333         2.30022       -0.354765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54001351     iterations=    14 aa     -2.23565        0.160360       -0.822515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54001351     iterations=    11 aa      1.11937       -0.435001        -1.82477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21242437     iterations=    10 aa     -1.37711         1.75163       -0.176475    
guidesymopt> BEST orientation guidesym value     -21.00571132     for aa    -0.5244371654       -0.8261694855        0.4716238840     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8842183     RMS=    0.7160943775E-02
guidesymcheck> mean and sd:         0.3964923903        0.3399280074 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3772100774        0.3195345695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4793892852        2.0524609780       -3.2758294296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7339 E=    -120.209990207509     steps=   86 RMS= 0.73364E-02 Markov E=    -120.884218285909     t=      450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7340 E=    -119.478695972644     steps=  105 RMS= 0.68050E-02 Markov E=    -120.884218285909     t=      450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7341 E=    -119.917580210443     steps=  121 RMS= 0.65722E-02 Markov E=    -120.884218285909     t=      450.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7342 E=    -119.478236491951     steps=   83 RMS= 0.69954E-02 Markov E=    -120.884218285909     t=      450.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7343 E=    -120.881703017725     steps=   85 RMS= 0.64860E-02 Markov E=    -120.884218285909     t=      450.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7344 E=    -118.779010070959     steps=  118 RMS= 0.74783E-02 Markov E=    -120.881703017725     t=      450.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7345 E=    -119.373643572121     steps=   71 RMS= 0.78436E-02 Markov E=    -120.881703017725     t=      450.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7346 E=    -119.640244348569     steps=  168 RMS= 0.77863E-02 Markov E=    -120.881703017725     t=      451.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7347 E=    -120.444942452804     steps=  103 RMS= 0.47624E-02 Markov E=    -120.881703017725     t=      451.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7348 E=    -120.722030287103     steps=  152 RMS= 0.79150E-02 Markov E=    -120.881703017725     t=      451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7349 E=    -120.226530294841     steps=  116 RMS= 0.78109E-02 Markov E=    -120.881703017725     t=      451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7350 E=    -120.495595246444     steps=   62 RMS= 0.60521E-02 Markov E=    -120.881703017725     t=      451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7351 E=    -119.419103221575     steps=  131 RMS= 0.63856E-02 Markov E=    -120.881703017725     t=      451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7352 E=    -119.962049622106     steps=   83 RMS= 0.74041E-02 Markov E=    -120.881703017725     t=      451.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7353 E=    -119.057788395952     steps=   92 RMS= 0.79629E-02 Markov E=    -120.881703017725     t=      451.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7354 E=    -119.506676260671     steps=   97 RMS= 0.77150E-02 Markov E=    -120.881703017725     t=      451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7355 E=    -119.644815494513     steps=  100 RMS= 0.66998E-02 Markov E=    -120.881703017725     t=      451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7356 E=    -120.566725822697     steps=   73 RMS= 0.65400E-02 Markov E=    -120.881703017725     t=      451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7357 E=    -120.868386859510     steps=   76 RMS= 0.73211E-02 Markov E=    -120.881703017725     t=      451.6
guidesymopt> initial guidesym value for identity orientation=    -20.09327466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14961952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84504149     iterations=    10 aa     -2.62525         1.16612       -0.159569    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00506855     iterations=     8 aa     0.526513        -1.14165         2.28618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93359216     iterations=    16 aa     -1.37449         1.85476        -1.62734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22091361     iterations=    18 aa    -0.964058       -0.955095         2.85930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20471108     iterations=    21 aa      1.83228         1.44982       -0.684013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33978060     iterations=    13 aa     0.896256         1.14548         2.96215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11002192     iterations=    15 aa     0.304439        -1.84014         1.04065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95950732     iterations=    11 aa      1.55436        -2.03390        0.331703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22091361     iterations=    24 aa     0.554635         1.01413        -2.32501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33978060     iterations=    26 aa     -2.25285        0.461982        0.587767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07416534     iterations=    10 aa      1.70237       -0.228022       -0.265853    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00506855     iterations=    12 aa      2.33067       -0.477675        -1.00587    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00506855     iterations=    11 aa      1.86545         1.13301       -0.214246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00506855     iterations=    10 aa     -1.06027        0.773661        -2.44658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59711799     iterations=    12 aa     0.976120        -2.35486         1.37892    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00506855     iterations=    18 aa      1.95264        0.992288       -0.299776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84504149     iterations=    14 aa     -2.48932        -1.46782        0.220168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83574992     iterations=     7 aa    -0.376069       -0.382324         2.43473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14376215     iterations=    22 aa     0.897150         1.39577       -0.769817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11609432     iterations=    11 aa     0.556181        -1.15922       -0.885654    
guidesymopt> BEST orientation guidesym value     -21.00506855     for aa      1.865448467         1.133010380       -0.2142462059     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8683869     RMS=    0.7321080114E-02
guidesymcheck> mean and sd:         0.3874451839        0.3180760920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.5027420066        1.5027420066       -3.1187704525
guidesymcheck> mean and sd:         0.4113891540        0.3456133454 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7358 E=    -120.448894329390     steps=   82 RMS= 0.66887E-02 Markov E=    -120.868386859510     t=      451.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7359 E=    -120.216119117560     steps=  100 RMS= 0.70662E-02 Markov E=    -120.868386859510     t=      451.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7360 E=    -120.016367212028     steps=  138 RMS= 0.70385E-02 Markov E=    -120.868386859510     t=      451.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7361 E=    -119.111766731586     steps=   77 RMS= 0.64946E-02 Markov E=    -120.868386859510     t=      451.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7362 E=    -120.824361730589     steps=  124 RMS= 0.76840E-02 Markov E=    -120.868386859510     t=      452.0
guidesymopt> initial guidesym value for identity orientation=    -19.99513485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70658601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33053230     iterations=     8 aa    -0.234494        -1.92081         1.99762    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79374136     iterations=    10 aa     0.560356        -1.11915         2.26506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13187369     iterations=    16 aa    -0.908872E-01    0.719151E-01     2.54930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04146286     iterations=    12 aa     -2.30675        0.992594         1.72305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03129006     iterations=    11 aa     -1.26629         1.24120        0.476258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39096189     iterations=    12 aa      1.80380         2.26613         1.36241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01142770     iterations=     6 aa     0.749770        -2.46113        -1.06016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52943771     iterations=    16 aa      2.19200        0.988317       -0.530369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79374136     iterations=    11 aa     -2.16329         1.85766         1.49343    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79374136     iterations=    11 aa      2.11981        -1.62899        -1.39180    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79374136     iterations=    14 aa      2.15173        0.595564       -0.570888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59937213     iterations=    13 aa     -1.23804        -1.72636        0.339972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06178102     iterations=     8 aa     -2.91125        0.111008        0.667994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59937213     iterations=    10 aa     -2.22566        0.148535       -0.848052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02903057     iterations=    10 aa    -0.361315       -0.611241         1.05239    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79374136     iterations=    14 aa    -0.551545       -0.801880        0.350020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39096189     iterations=    16 aa    -0.772716        0.438242        0.421899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96509846     iterations=     9 aa     0.296255         1.79002        -2.44636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70658601     iterations=    13 aa     -2.03761       -0.885277       -0.514900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59937213     iterations=    10 aa     0.828526        0.621647       -0.368037E-01
guidesymopt> BEST orientation guidesym value     -20.79374136     for aa     0.5603564150        -1.119146071         2.265056353     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8243617     RMS=    0.7684036297E-02
guidesymcheck> mean and sd:         0.4257106502        0.3533466063 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6824295704        1.6824295704       -3.5270951763
guidesymcheck> mean and sd:         0.4337900156        0.3563744890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6345985135        1.9210484709       -3.4044398688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7363 E=    -120.664502778807     steps=  133 RMS= 0.50381E-02 Markov E=    -120.824361730589     t=      452.1
guidesymopt> initial guidesym value for identity orientation=    -20.26309022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54587771    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54587771     iterations=    10 aa    -0.761003         2.15180       -0.525459    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16079752     iterations=    12 aa    -0.186165         1.52863         2.01465    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54587771     iterations=    12 aa     -1.55166         1.60123       -0.638937E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39011770     iterations=     8 aa     -1.19838       -0.671525        -1.02556    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54587771     iterations=    12 aa    -0.963443        -1.01341        -2.84813    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35844777     iterations=    11 aa     -1.62278         2.12060         1.37586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32662027     iterations=     9 aa    -0.639252E-01   -0.447840E-01   -0.863150    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35844777     iterations=    22 aa     -2.05879         1.90382         1.46076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54587771     iterations=     7 aa     -2.35309        0.679536E-02    0.778704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33384731     iterations=     7 aa    -0.144535        -1.97118         2.03903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33384731     iterations=    12 aa     -1.01040        -1.30644         1.22109    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35844777     iterations=    10 aa    -0.710059E-01    -1.03560         1.28295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42357141     iterations=     8 aa      1.30822       -0.879134         1.24589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16079752     iterations=    12 aa      1.22655       -0.836315        -1.85466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54587771     iterations=    24 aa     0.986179        0.839284         2.61814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23117921     iterations=     8 aa      2.24736        0.546034        0.321546    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35844777     iterations=    16 aa    -0.751978         2.33731         1.12800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42793593     iterations=    18 aa      1.03959       -0.614370        0.148723    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35844777     iterations=     9 aa     -1.06082       -0.127043E-01    -1.44724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42793593     iterations=    23 aa    -0.432351         2.02004       -0.960689    
guidesymopt> BEST orientation guidesym value     -21.35844777     for aa    -0.7519781740         2.337312351         1.127998930     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6645028     RMS=    0.5038105259E-02
guidesymcheck> mean and sd:         0.3660017473        0.3800169059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.2236684845        2.2236684845       -3.8404664422
guidesymcheck> mean and sd:         0.3783093072        0.3857337725 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.5593791515        2.4829964627       -3.6364291088
      33        1.5643387713        3.7880072558       -3.8404664422
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7364 E=     -119.2471527331 steps=   92 RMS= 0.74454E-02                               t=      452.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7365 E=     -120.8792860687 steps=  110 RMS= 0.71770E-02                               t=      452.3
guidesymcheck> new minimum improves the energy from     -120.6645028     to     -120.8792861    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7366 E=    -119.915602387031     steps=   75 RMS= 0.77231E-02 Markov E=    -120.879286068668     t=      452.3
guidesymopt> initial guidesym value for identity orientation=    -20.21345465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32638625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89602649     iterations=    12 aa    -0.331071        0.217504       -0.600750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10210498     iterations=    14 aa      1.00006        0.585922        0.534822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28953648     iterations=    14 aa    -0.107421        -2.36762        0.987783    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43369777     iterations=    21 aa      2.01469         2.17127         1.29270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10210498     iterations=     5 aa      1.06861        0.415997        0.253366    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19802189     iterations=     6 aa    -0.381927        -1.60023       -0.173725    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44862192     iterations=    13 aa      1.05626         1.90851        0.325043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07202757     iterations=     9 aa     -2.78771        0.296881        -1.32703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49274824     iterations=    16 aa     -1.69662        -2.45405         1.26742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22810410     iterations=    10 aa     -1.60290       -0.330123        0.125274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49274824     iterations=    17 aa    -0.561374         2.34499       -0.586300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17195011     iterations=    21 aa     -2.25057        0.272950        -1.23303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32280724     iterations=     8 aa     -2.30551        0.982531         1.80614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12971897     iterations=     7 aa    -0.128869        -2.16215        -1.26798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07202757     iterations=     8 aa    -0.563592        0.793612         1.43025    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44862192     iterations=    10 aa      2.11435        0.661145       -0.543205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28953648     iterations=    12 aa     -1.31024         2.59052        -1.50982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12971897     iterations=    13 aa      1.12295        -1.59168       -0.430635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00585254     iterations=     8 aa     0.310612E-01    -1.89124       -0.145558E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44862192     iterations=    13 aa      1.61758        -2.47031        -1.54025    
guidesymopt> BEST orientation guidesym value     -21.44862192     for aa      1.617577106        -2.470308006        -1.540251495     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8792861     RMS=    0.7723063529E-02
guidesymcheck> mean and sd:         0.3806359181        0.4270650702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.3861299795        2.3861299795       -3.7312134852
guidesymcheck> mean and sd:         0.3607076317        0.3994772438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0287830567        4.4149130362       -3.7312134852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7367 E=    -119.526867386058     steps=  148 RMS= 0.78512E-02 Markov E=    -120.879286068668     t=      452.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7368 E=    -119.494358207145     steps=  121 RMS= 0.63718E-02 Markov E=    -120.879286068668     t=      452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7369 E=    -120.365342279718     steps=   88 RMS= 0.73516E-02 Markov E=    -120.879286068668     t=      452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7370 E=    -120.875732849155     steps=   59 RMS= 0.70280E-02 Markov E=    -120.879286068668     t=      452.6
guidesymopt> initial guidesym value for identity orientation=    -20.25640516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35522434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09676173     iterations=     9 aa     0.620460       -0.932141        -1.50418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20759906     iterations=    10 aa      1.04975        0.500258       -0.824361    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35522434     iterations=    11 aa     0.433031E-01   -0.900818E-01    0.920211    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48343515     iterations=    20 aa    -0.647693        0.522728        0.358017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09460780     iterations=    10 aa     0.835982        0.541547        -1.54758    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.54633899     iterations=    12 aa    -0.685424       -0.699353        0.300294E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18560269     iterations=    11 aa    -0.266979         2.00017        0.302399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48343515     iterations=    10 aa    -0.731751        0.419940        0.655316    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54633899     iterations=    10 aa     -1.05857       -0.703013E-01    -1.30197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31906254     iterations=    14 aa    -0.778930        -1.00670       -0.264152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93711629     iterations=    14 aa     -2.06662       -0.416411         1.81056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29611028     iterations=    19 aa     0.698914        0.679074        0.309444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32945152     iterations=    10 aa     -1.42092       -0.363843        -1.69545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32945152     iterations=    11 aa    -0.277634         1.91099        0.627441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21815014     iterations=    10 aa     0.463631E-01    0.590604       -0.681813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11988991     iterations=    16 aa      1.09923        -1.14681        -1.96868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19754085     iterations=    12 aa     -1.82091        -1.32129         1.50380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48343515     iterations=     4 aa      1.87804        -1.37279        0.240689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20759906     iterations=     9 aa    -0.975627        -1.77116        0.202028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94382646     iterations=    11 aa      2.31695         1.69880        0.435328    
guidesymopt> BEST orientation guidesym value     -21.54633899     for aa     -1.058569892       -0.7030127357E-01    -1.301970291     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8757328     RMS=    0.7027956509E-02
guidesymcheck> mean and sd:         0.3552069168        0.4096469392 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      20        1.5897805132        1.5897805132       -3.3174330123
       4        1.5899258762        1.5899258762       -3.8747816765
      33        2.0656904875        2.0656904875       -3.7239217808
guidesymcheck> suggest replacing atom       33 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7371 E=     -120.6750651066 steps=   81 RMS= 0.72951E-02                               t=      452.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7372 E=     -120.1056575225 steps=   69 RMS= 0.71397E-02                               t=      452.7
guidesymcheck> mean and sd:         0.3707628637        0.4250383244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.4063097883        4.4720002758       -3.7046634793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7373 E=    -119.567934621865     steps=   92 RMS= 0.59514E-02 Markov E=    -120.875732849155     t=      452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7374 E=    -121.145814761914     steps=  112 RMS= 0.72163E-02 Markov E=    -120.875732849155     t=      452.8
guidesymopt> initial guidesym value for identity orientation=    -20.24919230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32521369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06673787     iterations=     8 aa     -2.10755       -0.176184        -1.97843    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54036843     iterations=    18 aa      2.40236        0.220677E-01    0.795169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07545475     iterations=    10 aa     -2.17578         1.05798         1.39038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32521369     iterations=    23 aa     -2.51309         1.79204        0.868102E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96858483     iterations=    12 aa     -1.69635       -0.233872E-01   -0.682020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32521369     iterations=    38 aa    -0.104719       -0.345537E-01    -2.78987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12558741     iterations=    19 aa     0.301651        -2.29396        -2.02667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35063855     iterations=    11 aa    -0.686972E-01    -1.04730        -1.63662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10604833     iterations=    12 aa    -0.391921       -0.584477       -0.771453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23812408     iterations=    11 aa      1.71859       -0.389046         1.84922    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54036843     iterations=    17 aa      2.40350        0.843950         1.07104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35063855     iterations=     7 aa     -2.37277       -0.298572        0.912027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20811418     iterations=     6 aa     0.400508        -2.09369         1.09745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23812408     iterations=    10 aa    -0.713362E-01    -1.45086       -0.364009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41322188     iterations=     7 aa     -2.06654        -1.03317       -0.573015    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24624926     iterations=    10 aa    -0.895944       -0.412110       -0.648660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54036843     iterations=    18 aa     0.446178         1.02202        -2.22337    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93617905     iterations=     8 aa     -1.63961       -0.915540        0.210102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20811418     iterations=    12 aa      1.06763        0.585429       -0.689832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04881741     iterations=     8 aa    -0.548332        0.724414        -1.57178    
guidesymopt> BEST orientation guidesym value     -21.24624926     for aa    -0.8959438905       -0.4121096667       -0.6486597738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1458148     RMS=    0.7216287344E-02
guidesymcheck> mean and sd:         0.3706121769        0.3559892460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5888817430        1.5888817430       -3.1320357329
      33        1.8696711042        1.8696711042       -3.7317756775
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7375 E=     -119.0859637373 steps=   69 RMS= 0.65924E-02                               t=      452.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7376 E=     -121.1434373262 steps=   36 RMS= 0.72545E-02                               t=      452.9
guidesymcheck> mean and sd:         0.3905655224        0.4075940804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.4602499719        4.3299210761       -3.7237534488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7377 E=    -119.591499731863     steps=  103 RMS= 0.78795E-02 Markov E=    -121.145814761914     t=      452.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7378 E=    -120.399927342494     steps=   70 RMS= 0.63142E-02 Markov E=    -121.145814761914     t=      453.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7379 E=    -120.898414789132     steps=  107 RMS= 0.77207E-02 Markov E=    -121.145814761914     t=      453.1
guidesymopt> initial guidesym value for identity orientation=    -20.09557139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37367099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90101380     iterations=     8 aa      1.48325         1.69275         1.22099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33766689     iterations=    10 aa     0.422799        -2.37309         1.14323    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12222891     iterations=     7 aa     0.565355       -0.511774         2.62393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33766689     iterations=    18 aa     -1.17095        -1.82282        0.360262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22417928     iterations=     8 aa    -0.610693         2.65900         1.07073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20785697     iterations=    12 aa    -0.282738        -1.85584       -0.695347    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43869243     iterations=     8 aa    -0.844668E-01    0.945327         1.27858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12399810     iterations=    13 aa     0.406168         1.48227        -1.41118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39988064     iterations=    15 aa     -1.32903         1.83929         1.27733    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43869243     iterations=    12 aa     0.160483        0.890671        0.783255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90101380     iterations=     9 aa      1.68431        -1.16642       -0.566145    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11008992     iterations=     9 aa    -0.118360        -1.04160         1.26923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37367099     iterations=    10 aa     0.851559         2.38177        -1.12929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09528925     iterations=    14 aa     -1.60922       -0.515994        0.299993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43869243     iterations=    10 aa     0.130388        -2.35324        0.674492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12222891     iterations=    11 aa    -0.717121        0.181598        -2.50631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29505645     iterations=     7 aa    -0.602563        -1.35301       -0.830702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39988064     iterations=     7 aa    -0.323109E-01    -1.17514        0.719040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43869243     iterations=    20 aa     -1.53759        -1.66493       -0.157019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29505645     iterations=    15 aa     -1.97318        0.601582         1.65655    
guidesymopt> BEST orientation guidesym value     -21.11008992     for aa    -0.1183598407        -1.041603585         1.269225185     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8984148     RMS=    0.7720715008E-02
guidesymcheck> mean and sd:         0.4139549618        0.4347271003 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.8480218892        1.8480218892       -2.9666501341
      33        2.3172196785        2.3172196785       -3.6743271878
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7380 E=     -119.2808055999 steps=   69 RMS= 0.65054E-02                               t=      453.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7381 E=     -120.8757282001 steps=   57 RMS= 0.63842E-02                               t=      453.2
guidesymcheck> mean and sd:         0.4109901305        0.4408990703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.6580750303        4.9752947088       -3.7071431366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7382 E=    -120.691369260782     steps=  152 RMS= 0.70794E-02 Markov E=    -120.898414789132     t=      453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7383 E=    -120.028121355336     steps=   65 RMS= 0.74266E-02 Markov E=    -120.898414789132     t=      453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7384 E=    -120.898251982832     steps=   53 RMS= 0.62436E-02 Markov E=    -120.898414789132     t=      453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7385 E=    -120.423690327081     steps=  101 RMS= 0.57208E-02 Markov E=    -120.898251982832     t=      453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7386 E=    -119.953262781624     steps=   90 RMS= 0.77108E-02 Markov E=    -120.898251982832     t=      453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7387 E=    -120.392992865016     steps=   91 RMS= 0.79158E-02 Markov E=    -120.898251982832     t=      453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7388 E=    -120.259039554577     steps=  104 RMS= 0.73181E-02 Markov E=    -120.898251982832     t=      453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7389 E=    -120.898349805485     steps=   63 RMS= 0.70302E-02 Markov E=    -120.898251982832     t=      453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7390 E=    -120.612153522759     steps=   92 RMS= 0.56752E-02 Markov E=    -120.898349805485     t=      453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7391 E=    -119.554996004860     steps=   76 RMS= 0.73080E-02 Markov E=    -120.898349805485     t=      453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7392 E=    -120.898768916668     steps=  100 RMS= 0.50028E-02 Markov E=    -120.898349805485     t=      453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7393 E=    -120.984041861093     steps=   80 RMS= 0.49347E-02 Markov E=    -120.898768916668     t=      453.8
guidesymopt> initial guidesym value for identity orientation=    -20.27994578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42293234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29808276     iterations=     8 aa     0.129224         2.16326       -0.695714    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08857963     iterations=     6 aa     0.537619         2.59438       -0.379116    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17036067     iterations=    16 aa     -1.95823         1.98053         1.47091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98144972     iterations=    10 aa      1.56102        0.252974        0.775343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16373184     iterations=     6 aa    -0.103897       -0.687804       -0.798211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50018258     iterations=    13 aa      2.32633         1.09775         1.37757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22156217     iterations=    15 aa    -0.977005         1.78215        -1.70968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50018258     iterations=     7 aa    -0.285248        -2.26659       -0.901734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00215625     iterations=    15 aa    -0.314901        -1.84427       -0.193779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98144972     iterations=    12 aa      1.56170        0.204688        0.727957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53632640     iterations=    12 aa    -0.466416        0.934313         1.92992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29808276     iterations=     7 aa     -1.24711       -0.859927        -2.59568    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17036067     iterations=    17 aa     -1.74513         2.08441         1.43183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32325472     iterations=    18 aa     -1.43726        -2.67411         1.46003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07421067     iterations=    19 aa     0.346118         1.40937         1.53787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32325472     iterations=    22 aa     0.715597       -0.583921        0.122633    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17036067     iterations=    21 aa      1.07799         1.90415        0.324494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53632640     iterations=    10 aa    -0.763535        0.870350         2.38649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50018258     iterations=    17 aa      2.31303       -0.561615E-01    0.975223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42293234     iterations=     9 aa    -0.414466         3.02055       -0.101189E-01
guidesymopt> BEST orientation guidesym value     -21.17036067     for aa      1.077985073         1.904145084        0.3244942962     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9840419     RMS=    0.4934673984E-02
guidesymcheck> mean and sd:         0.3938446208        0.4141548898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.6438434759        2.6438434759       -3.5787831780
guidesymcheck> mean and sd:         0.4087710125        0.4310841134 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.8409772360        2.7388774643       -2.7997481443
      33        2.3418490716        4.9856925475       -3.5787831780
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7394 E=     -118.9041057943 steps=   82 RMS= 0.44396E-02                               t=      453.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7395 E=     -120.9840894976 steps=   39 RMS= 0.71199E-02                               t=      453.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7396 E=    -119.947247920677     steps=  135 RMS= 0.70417E-02 Markov E=    -120.984041861093     t=      453.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7397 E=    -120.282265508222     steps=  107 RMS= 0.58499E-02 Markov E=    -120.984041861093     t=      454.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7398 E=    -120.868051366606     steps=   99 RMS= 0.77336E-02 Markov E=    -120.984041861093     t=      454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7399 E=    -119.669227874532     steps=  147 RMS= 0.66840E-02 Markov E=    -120.984041861093     t=      454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7400 E=    -119.812594755280     steps=   86 RMS= 0.79758E-02 Markov E=    -120.984041861093     t=      454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7401 E=    -120.753926349639     steps=  137 RMS= 0.59269E-02 Markov E=    -120.984041861093     t=      454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7402 E=    -119.282415111556     steps=   72 RMS= 0.79915E-02 Markov E=    -120.984041861093     t=      454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7403 E=    -119.169638517068     steps=   83 RMS= 0.68095E-02 Markov E=    -120.984041861093     t=      454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7404 E=    -120.898342832554     steps=   82 RMS= 0.57763E-02 Markov E=    -120.984041861093     t=      454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7405 E=    -119.397094469735     steps=  111 RMS= 0.59545E-02 Markov E=    -120.984041861093     t=      454.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7406 E=    -120.378257239269     steps=  109 RMS= 0.71813E-02 Markov E=    -120.984041861093     t=      454.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7407 E=    -119.815547087249     steps=  138 RMS= 0.71846E-02 Markov E=    -120.984041861093     t=      454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7408 E=    -120.459996441143     steps=   89 RMS= 0.71726E-02 Markov E=    -120.984041861093     t=      454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7409 E=    -118.697687521080     steps=  108 RMS= 0.71859E-02 Markov E=    -120.984041861093     t=      454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7410 E=    -120.178730196935     steps=  137 RMS= 0.70167E-02 Markov E=    -120.984041861093     t=      454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7411 E=    -120.410919024665     steps=  103 RMS= 0.68974E-02 Markov E=    -120.984041861093     t=      454.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7412 E=    -119.755639258974     steps=   86 RMS= 0.45577E-02 Markov E=    -120.984041861093     t=      454.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7413 E=    -120.178062484333     steps=   56 RMS= 0.73238E-02 Markov E=    -120.984041861093     t=      454.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7414 E=    -120.984232447451     steps=   64 RMS= 0.58609E-02 Markov E=    -120.984041861093     t=      455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7415 E=    -120.046931125164     steps=  119 RMS= 0.71303E-02 Markov E=    -120.984232447451     t=      455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7416 E=    -120.983986423390     steps=   57 RMS= 0.50469E-02 Markov E=    -120.984232447451     t=      455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7417 E=    -120.178539929920     steps=   75 RMS= 0.69043E-02 Markov E=    -120.983986423390     t=      455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7418 E=    -120.982574195121     steps=   63 RMS= 0.68881E-02 Markov E=    -120.983986423390     t=      455.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7419 E=    -120.984161776920     steps=   58 RMS= 0.54337E-02 Markov E=    -120.982574195121     t=      455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7420 E=    -120.153965008600     steps=   74 RMS= 0.52805E-02 Markov E=    -120.984161776920     t=      455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7421 E=    -120.357496434708     steps=   98 RMS= 0.76935E-02 Markov E=    -120.984161776920     t=      455.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7422 E=    -120.149912205200     steps=   98 RMS= 0.65908E-02 Markov E=    -120.984161776920     t=      455.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7423 E=    -120.144858190376     steps=  137 RMS= 0.69153E-02 Markov E=    -120.984161776920     t=      455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7424 E=    -119.373302597663     steps=  123 RMS= 0.74843E-02 Markov E=    -120.984161776920     t=      455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7425 E=    -120.983338419851     steps=   68 RMS= 0.66568E-02 Markov E=    -120.984161776920     t=      455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7426 E=    -120.416408288213     steps=  100 RMS= 0.72432E-02 Markov E=    -120.983338419851     t=      455.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7427 E=    -120.982817052671     steps=   73 RMS= 0.67528E-02 Markov E=    -120.983338419851     t=      455.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7428 E=    -120.983223081992     steps=   69 RMS= 0.76037E-02 Markov E=    -120.982817052671     t=      455.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7429 E=    -119.140293537245     steps=   65 RMS= 0.58525E-02 Markov E=    -120.983223081992     t=      455.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7430 E=    -120.528003626025     steps=  194 RMS= 0.52030E-02 Markov E=    -120.983223081992     t=      455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7431 E=    -120.607037530612     steps=   76 RMS= 0.63682E-02 Markov E=    -120.983223081992     t=      455.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7432 E=    -120.763785004091     steps=  138 RMS= 0.58499E-02 Markov E=    -120.983223081992     t=      455.9
guidesymopt> initial guidesym value for identity orientation=    -20.14496800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29973750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15894852     iterations=     6 aa    -0.392201        -1.97415        0.747909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02864218     iterations=    16 aa      1.83951       -0.713149        0.909034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11104469     iterations=     7 aa      2.01077         2.22406       -0.156765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87808687     iterations=     7 aa      1.96919        0.384685         1.08497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95578364     iterations=    14 aa     0.533377        -1.72965       -0.325217E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27967181     iterations=     7 aa    -0.408143         2.45329       -0.577415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04971000     iterations=    14 aa    -0.428428         2.02280        0.824409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15104388     iterations=    21 aa    -0.561113       -0.578633         1.36506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24006764     iterations=    15 aa     -1.16159        -2.28588        -1.37489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21354389     iterations=     8 aa     -2.77942       -0.740659        0.558817    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.29973750     iterations=     8 aa      1.07474        0.685739         2.52333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21760368     iterations=    16 aa     -2.58094         1.75190       -0.999978E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23058713     iterations=     9 aa     0.276607        0.803601        0.894437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23058713     iterations=     9 aa     0.890965        0.375720E-01    -1.35681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22816254     iterations=    25 aa     0.231032         1.07446         1.39210    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.47934918     iterations=    15 aa     0.240200         1.11571        -1.53480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79054843     iterations=     8 aa      1.95545        -1.47277        0.986158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82713170     iterations=     9 aa     0.649386        -2.09922        -1.45791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09910352     iterations=    12 aa    -0.587762         2.03632        -1.90304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22816254     iterations=    10 aa    -0.635606         1.26045         2.55784    
guidesymopt> BEST orientation guidesym value     -20.47934918     for aa     0.2401996550         1.115713286        -1.534802479     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7637850     RMS=    0.5849919166E-02
guidesymcheck> mean and sd:         0.5176887444        0.4343382951 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.8839130736        1.8839130736       -3.4623084686
      58        1.9685220680        1.9685220680       -3.6581886376
guidesymcheck> suggest replacing atom       58 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7433 E=     -120.2213635238 steps=   83 RMS= 0.68282E-02                               t=      456.0
guidesymcheck> suggest replacing atom       47 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7434 E=     -120.0724560342 steps=   69 RMS= 0.61554E-02                               t=      456.1
guidesymcheck> mean and sd:         0.5062351266        0.4080657016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.5710592543        4.5395813223       -3.0838462181
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7435 E=    -120.368740832515     steps=  112 RMS= 0.57036E-02 Markov E=    -120.763785004091     t=      456.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7436 E=    -119.885577808255     steps=   79 RMS= 0.70134E-02 Markov E=    -120.763785004091     t=      456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7437 E=    -120.240881299201     steps=   70 RMS= 0.75333E-02 Markov E=    -120.763785004091     t=      456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7438 E=    -119.849033530518     steps=   84 RMS= 0.75530E-02 Markov E=    -120.763785004091     t=      456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7439 E=    -120.765031138330     steps=   58 RMS= 0.75923E-02 Markov E=    -120.763785004091     t=      456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7440 E=    -120.457817358955     steps=   67 RMS= 0.74593E-02 Markov E=    -120.765031138330     t=      456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7441 E=    -120.390585623696     steps=   58 RMS= 0.64022E-02 Markov E=    -120.765031138330     t=      456.4
guidesymopt> initial guidesym value for identity orientation=    -20.02899945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15160223    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19476272     iterations=    23 aa     -2.28594        -1.36358         1.22613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15160223     iterations=    11 aa     0.113903E-01    0.101035         1.55348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15160223     iterations=    10 aa     0.834457E-01    0.401043E-01   -0.466052    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69961310     iterations=    15 aa     0.433498        -1.08374         2.13240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21329591     iterations=    11 aa     -2.31271        0.730678        0.399280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82499707     iterations=    13 aa     0.325423         1.98462        0.400604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15160223     iterations=    18 aa      2.89190        -1.32188        0.130737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80925400     iterations=    10 aa      1.23019         1.16562       -0.898538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75201376     iterations=    11 aa    -0.333614        -1.21514       -0.913020E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21329591     iterations=     9 aa    -0.489340       -0.896253        -2.50587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99742440     iterations=    10 aa     0.450481        0.754751        0.238419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76269260     iterations=    10 aa      2.63645         1.24693        0.328797    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73081823     iterations=    11 aa      1.46952        0.291625       -0.502724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11887742     iterations=    13 aa      2.28003        0.423825        0.990643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32849928     iterations=    11 aa     0.159845E-01     1.09454        -1.24019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03152191     iterations=    11 aa      2.07071         1.18495        0.920972E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15160223     iterations=    10 aa     -1.52112         2.76366       -0.142524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09535285     iterations=    10 aa     0.617453        -2.27140         1.12255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15160223     iterations=    15 aa     0.997189E-01   -0.210440E-02    -1.40355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93000552     iterations=    14 aa     0.367961         2.11989       -0.488928    
guidesymopt> BEST orientation guidesym value     -20.69961310     for aa     0.4334983201        -1.083742360         2.132401976     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3905856     RMS=    0.6402235605E-02
guidesymcheck> mean and sd:         0.4429066803        0.4167271619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7161735831        1.7161735831       -3.4040800919
guidesymcheck> mean and sd:         0.4207262964        0.3726509054 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7442 E=    -120.477313982399     steps=  129 RMS= 0.73405E-02 Markov E=    -120.390585623696     t=      456.5
guidesymopt> initial guidesym value for identity orientation=    -19.84410520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62495786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77327827     iterations=     6 aa     -2.83359        0.237802        0.926341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16464369     iterations=    11 aa     0.875475         1.76847        0.599141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04245508     iterations=     8 aa    -0.122657        0.562609E-01     2.82918    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62495786     iterations=    16 aa     0.105099        -1.07084         1.69505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46953945     iterations=    10 aa      1.48934        0.696902        -3.24993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03165932     iterations=    12 aa     0.334238         1.48875       -0.766042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39894481     iterations=    11 aa     -2.05684        0.574820        0.811779    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62495786     iterations=     9 aa     -1.06740        0.483519        -2.12816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46953945     iterations=    10 aa    -0.315384        0.869618       -0.685644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39894481     iterations=    10 aa      1.11177       -0.375423         1.08281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01444782     iterations=    12 aa      1.50179       -0.422329       -0.472336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39894481     iterations=    11 aa     -2.11512        0.434115        0.892597    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62495786     iterations=    10 aa     -1.06963        0.399874        -2.00971    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01444782     iterations=    15 aa      1.04696         1.36749         1.38239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15879726     iterations=    15 aa    -0.342723        -2.22429        0.704314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01444782     iterations=    10 aa      1.32956       -0.946070        -1.00747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23775094     iterations=     8 aa     -2.45579        0.153289       -0.733412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98546130     iterations=    16 aa     0.735308        -1.70138        0.461602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90790539     iterations=     8 aa    -0.624918E-01    -2.59890        0.223275E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77327827     iterations=     7 aa     0.656693E-01   -0.644072       -0.104434    
guidesymopt> BEST orientation guidesym value     -20.62495786     for aa     0.1050991467        -1.070844575         1.695048355     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4773140     RMS=    0.7340517975E-02
guidesymcheck> mean and sd:         0.4301221002        0.3219787330 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4455672773        0.3465995838 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7443 E=    -120.300473058728     steps=   87 RMS= 0.68251E-02 Markov E=    -120.477313982399     t=      456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7444 E=    -119.663096840883     steps=   95 RMS= 0.68618E-02 Markov E=    -120.477313982399     t=      456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7445 E=    -119.109854405254     steps=   95 RMS= 0.77095E-02 Markov E=    -120.477313982399     t=      456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7446 E=    -120.477137484642     steps=   98 RMS= 0.64630E-02 Markov E=    -120.477313982399     t=      456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7447 E=    -120.495172872450     steps=   75 RMS= 0.50525E-02 Markov E=    -120.477137484642     t=      456.8
guidesymopt> initial guidesym value for identity orientation=    -20.00246969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55544689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57757829     iterations=    13 aa      2.19454        0.521840       -0.560109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10235397     iterations=    16 aa     0.960913        0.298773       -0.604287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21604365     iterations=    11 aa    -0.841854        -1.32249       -0.539445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13254170     iterations=    11 aa     0.139442       -0.368221       -0.778480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89242775     iterations=     9 aa     -1.24393         2.14391        -1.50192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96644999     iterations=     7 aa     0.120237        -1.66549       -0.293164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20336795     iterations=     8 aa      1.81099        0.674200       -0.464018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89242775     iterations=     7 aa      1.04186       -0.708153        -1.57352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26861182     iterations=    18 aa     -1.37937        0.336450        -2.11308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89242775     iterations=    11 aa      1.13152       -0.385685E-01   -0.585900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51863324     iterations=    14 aa     -1.18181       -0.348251         2.18313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20336795     iterations=     8 aa    -0.350426         2.13762         1.32299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18682417     iterations=    11 aa      1.33850       -0.281281        -1.43264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51863324     iterations=    10 aa     0.428282         1.06857        -1.86733    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57757829     iterations=    10 aa    -0.935221       -0.276762       -0.836825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55544689     iterations=    13 aa     -1.64224       -0.815316        -2.92514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51863324     iterations=    19 aa      1.33482        -1.71089        0.175072E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14377656     iterations=    11 aa    -0.152360       -0.468379         2.86880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51863324     iterations=     8 aa     -1.04232        0.192008         1.35542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27347840     iterations=    13 aa     -2.00847         2.01219        -1.20100    
guidesymopt> BEST orientation guidesym value     -20.57757829     for aa    -0.9352213314       -0.2767624383       -0.8368247773     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4951729     RMS=    0.5052531386E-02
guidesymcheck> mean and sd:         0.4603729966        0.3603171539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5857049280        1.5857049280       -3.6657476757
guidesymcheck> mean and sd:         0.4525016026        0.3363342976 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7448 E=    -120.246080729268     steps=   75 RMS= 0.79323E-02 Markov E=    -120.495172872450     t=      456.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7449 E=    -118.732876606199     steps=  116 RMS= 0.53574E-02 Markov E=    -120.495172872450     t=      456.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7450 E=    -120.127813737030     steps=   93 RMS= 0.75816E-02 Markov E=    -120.495172872450     t=      457.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7451 E=    -119.213762686523     steps=  107 RMS= 0.68453E-02 Markov E=    -120.495172872450     t=      457.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7452 E=    -119.379091375023     steps=  159 RMS= 0.67179E-02 Markov E=    -120.495172872450     t=      457.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7453 E=    -120.866716544537     steps=  136 RMS= 0.52502E-02 Markov E=    -120.495172872450     t=      457.2
guidesymopt> initial guidesym value for identity orientation=    -20.11000044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49621734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24718854     iterations=     6 aa     0.294037        -2.12822        -2.08990    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98413824     iterations=     8 aa      1.23712        0.740064         1.89894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24718854     iterations=    13 aa     0.181373E-02    -2.16404         2.21158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10376633     iterations=     7 aa      1.64828        0.703575        -1.23205    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49621734     iterations=    12 aa      1.88838        -1.23641        0.267073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73040814     iterations=    10 aa    -0.390266         1.55336       -0.621481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16100173     iterations=    11 aa     0.759292        -1.42849        0.872155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49621734     iterations=    17 aa    -0.505325        0.746191       -0.275306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26467245     iterations=     9 aa     0.929966       -0.566217        0.588757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16100173     iterations=     8 aa      2.21155       -0.792645E-01    -2.16648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24718854     iterations=    13 aa      1.56133        0.353155        0.293312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24718854     iterations=     8 aa      1.45694       -0.784371       -0.815043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26467245     iterations=     9 aa     0.912245         2.17745        -1.24459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99522351     iterations=     9 aa     0.564468        -2.91631       -0.450354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10376633     iterations=     5 aa      1.52665        0.859227        -1.07555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82744429     iterations=    13 aa     -1.33939        0.479407        0.214776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99362573     iterations=     7 aa    -0.440284E-01     2.36012        -1.25179    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49621734     iterations=    16 aa    -0.725626        0.537845        0.353859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79455740     iterations=    14 aa     -1.57551        0.743165       -0.197029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99522351     iterations=    10 aa      2.76860       -0.489761        0.297785E-01
guidesymopt> BEST orientation guidesym value     -20.49621734     for aa    -0.7256263201        0.5378449928        0.3538589370     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8667165     RMS=    0.5250151856E-02
guidesymcheck> mean and sd:         0.4876555353        0.4071924268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.6757883335        2.6757883335       -3.3790433248
guidesymcheck> mean and sd:         0.4790547456        0.3451992922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8881699726        2.2466190554       -3.3159403194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7454 E=    -120.865982809302     steps=   73 RMS= 0.66434E-02 Markov E=    -120.866716544537     t=      457.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7455 E=    -120.679377380043     steps=   72 RMS= 0.69264E-02 Markov E=    -120.865982809302     t=      457.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7456 E=    -120.807308143424     steps=   70 RMS= 0.66163E-02 Markov E=    -120.865982809302     t=      457.3
guidesymopt> initial guidesym value for identity orientation=    -19.96008677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74573914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08512779     iterations=     5 aa      2.09665       -0.933069        -1.46402    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74573914     iterations=     7 aa    -0.209519       -0.919979        0.985349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47124898     iterations=    10 aa     0.982022         2.15940        -1.31709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89475118     iterations=    13 aa     0.414977E-01     2.88184       -0.854159E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43223005     iterations=    23 aa      1.20803        0.393216        -1.00468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52314724     iterations=    11 aa     0.712085         1.02751        -2.53274    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74573914     iterations=    19 aa     -2.45843         1.65199         1.41610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52314724     iterations=    15 aa    -0.731018        -2.39937        -1.07726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90227402     iterations=    10 aa    -0.408895         1.48484       -0.798274    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74573914     iterations=     7 aa    -0.565197       -0.704534        0.145896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91308162     iterations=     5 aa    -0.940647         1.57968       -0.644539E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30096850     iterations=    10 aa     -1.28124       -0.974625        0.957365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52314724     iterations=    15 aa      2.05468       -0.950999        0.376227    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74573914     iterations=    10 aa    -0.555890E-01     2.37562        0.807925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47124898     iterations=    10 aa     -1.70709         1.15845        0.312692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06712166     iterations=    10 aa      1.84636        0.285394         2.50516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52314724     iterations=    11 aa     -1.04616       -0.335242         2.00718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34993477     iterations=    12 aa    -0.817988        0.970691         2.81350    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74573914     iterations=    11 aa    -0.924679       -0.224518        -1.07327    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52314724     iterations=    13 aa     0.361707         1.04936        -2.05625    
guidesymopt> BEST orientation guidesym value     -20.74573914     for aa    -0.9246791924       -0.2245182963        -1.073265525     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8073081     RMS=    0.6616346934E-02
guidesymcheck> mean and sd:         0.4242829137        0.3574484529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9893464452        1.9893464452       -3.4306116438
guidesymcheck> mean and sd:         0.3916149778        0.2742612390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.2533817690        3.2427282142       -3.4306116438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7457 E=    -120.348297806394     steps=   85 RMS= 0.73534E-02 Markov E=    -120.807308143424     t=      457.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7458 E=    -120.508989792773     steps=   94 RMS= 0.64631E-02 Markov E=    -120.807308143424     t=      457.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7459 E=    -120.576397535893     steps=   68 RMS= 0.76509E-02 Markov E=    -120.807308143424     t=      457.5
guidesymopt> initial guidesym value for identity orientation=    -20.00407043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57789106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12764840     iterations=    11 aa      2.90315        0.173297        0.885141    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59467068     iterations=     8 aa     0.762118       -0.734616        0.142476    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25078592     iterations=    12 aa     -1.59742        0.145285       -0.115642    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61493595     iterations=    11 aa    -0.514126E-01    -2.37554       -0.740278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25078592     iterations=    16 aa    -0.941912         1.59002        -1.52494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12764840     iterations=     8 aa      2.74217       -0.521060        0.787329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05467007     iterations=     9 aa      2.43693       -0.822833         1.66941    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61493595     iterations=    10 aa     0.724945E-02    -2.36811       -0.716831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40589954     iterations=    12 aa    -0.826745E-01     1.30953         1.39999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92647568     iterations=    14 aa     -2.68039        0.823518        0.928478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25078592     iterations=    18 aa     0.407727         1.97537         2.04619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25078592     iterations=    11 aa    -0.160015         2.16520        -2.09419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25658402     iterations=     8 aa     0.260765E-02     1.70761       -0.887896E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25078592     iterations=    17 aa     -1.59572       -0.186982        0.206085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28506295     iterations=    16 aa     -1.53758         1.71416         1.28011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31115680     iterations=     7 aa    -0.764367        0.702154        -1.66722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84562646     iterations=     9 aa    -0.373378         2.45703        -1.73749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05467007     iterations=     8 aa     -2.16775       -0.609887        -1.26343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36375665     iterations=    15 aa     -1.07125         1.37781         1.16835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59467068     iterations=    10 aa     -2.22744        -1.19797         1.43822    
guidesymopt> BEST orientation guidesym value     -20.61493595     for aa     0.7249450312E-02    -2.368112112       -0.7168310239     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5763975     RMS=    0.7650921526E-02
guidesymcheck> mean and sd:         0.4860208957        0.3285578828 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4949732096        0.3604415712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6256221693        2.2860709723       -3.6880527812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7460 E=    -120.363477056229     steps=  100 RMS= 0.78786E-02 Markov E=    -120.576397535893     t=      457.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7461 E=    -119.466486691449     steps=  113 RMS= 0.57176E-02 Markov E=    -120.576397535893     t=      457.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7462 E=    -119.957394586506     steps=  108 RMS= 0.69747E-02 Markov E=    -120.576397535893     t=      457.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7463 E=    -119.820476168629     steps=   81 RMS= 0.50211E-02 Markov E=    -120.576397535893     t=      457.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7464 E=    -120.113969811430     steps=   89 RMS= 0.65634E-02 Markov E=    -120.576397535893     t=      457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7465 E=    -120.182202450117     steps=  110 RMS= 0.69709E-02 Markov E=    -120.576397535893     t=      457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7466 E=    -120.263422639350     steps=   81 RMS= 0.79469E-02 Markov E=    -120.576397535893     t=      458.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7467 E=    -120.608108432257     steps=   99 RMS= 0.78479E-02 Markov E=    -120.576397535893     t=      458.0
guidesymopt> initial guidesym value for identity orientation=    -19.92211179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60031570    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71294042     iterations=    14 aa     -1.04988        0.249513        -1.81396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36475688     iterations=    11 aa    -0.365476        -2.22928        0.890292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25956685     iterations=    15 aa      1.11242         1.27581       -0.913774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07159112     iterations=     9 aa    -0.806588         3.08302       -0.552478    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16030529     iterations=    24 aa      1.52465       -0.157752       -0.970175E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16030529     iterations=    20 aa     -1.28377         1.13660        -1.04030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16793270     iterations=     5 aa    -0.150662         1.45934         2.43079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21522611     iterations=    14 aa    -0.830334        0.494996        -1.37714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36475688     iterations=    26 aa      1.10713       -0.567049        -1.97716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25956685     iterations=     9 aa    -0.908214         1.45599         1.03074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21522611     iterations=     8 aa      1.81467         1.41852        0.484437    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71294042     iterations=    12 aa     0.132558        -1.05485         1.73002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33993568     iterations=    11 aa    -0.622891         2.01605        0.983720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33993568     iterations=    11 aa      1.85741        0.900678       -0.824213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98549083     iterations=     8 aa     -2.36100         1.90854        0.524255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54862637     iterations=    10 aa     -2.07446        -1.70324         1.55997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45268380     iterations=    18 aa     0.385889        0.782043        0.611488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01391626     iterations=    13 aa    -0.866283        -1.72747        -1.46722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60031570     iterations=    17 aa     0.422008        -2.27260       -0.526814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16030529     iterations=    10 aa     0.527300        -1.83496        -1.88275    
guidesymopt> BEST orientation guidesym value     -20.71294042     for aa     0.1325584364        -1.054845236         1.730018092     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6081084     RMS=    0.7847907518E-02
guidesymcheck> mean and sd:         0.4129692515        0.2934626088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4371223766        0.3282932289 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7468 E=    -120.592578293390     steps=   65 RMS= 0.60007E-02 Markov E=    -120.608108432257     t=      458.1
guidesymopt> initial guidesym value for identity orientation=    -19.97599308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63967167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21517190     iterations=    10 aa    -0.904403       -0.242412E-01   -0.358337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93837799     iterations=     7 aa     0.210312       -0.933803       -0.796465E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16555618     iterations=    12 aa      1.58442       -0.769204        0.811960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50067949     iterations=    13 aa     -1.24390       -0.345503        -1.41083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29199044     iterations=     9 aa      1.33161        0.403587        -2.77540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16658031     iterations=     4 aa     0.723354         1.93454         2.07739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25730963     iterations=     8 aa    -0.975260        -2.68212        0.305863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97178749     iterations=     8 aa    -0.458796        0.600905        -3.11776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20228858     iterations=     9 aa     0.683001E-01     1.70414       -0.211120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06884824     iterations=    10 aa     0.417657E-01    0.642506         1.45432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25730963     iterations=    15 aa     -2.81220        0.585329       -0.346247    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63967167     iterations=    14 aa      2.13973       -0.883339        0.533948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35034024     iterations=    17 aa     -1.87721        0.737976         1.95119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12781333     iterations=     7 aa     -1.44816        -1.46261       -0.611218    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63967167     iterations=    11 aa    -0.344857        -2.38188       -0.828496    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63967167     iterations=    15 aa      1.72387        -1.47013        0.207089    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63967167     iterations=    15 aa     -1.02976       -0.812300E-01     1.81104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16658031     iterations=    12 aa     -1.07352        -1.60507         1.76254    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74413896     iterations=     7 aa      2.36260       -0.100073       -0.840931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71970413     iterations=    14 aa     0.837185       -0.669174        0.310028    
guidesymopt> BEST orientation guidesym value     -20.74413896     for aa      2.362604137       -0.1000731301       -0.8409305343     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5925783     RMS=    0.6000720655E-02
guidesymcheck> mean and sd:         0.4506062838        0.3345040752 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4551589802        0.3677549449 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9523295810        3.2378556155       -3.3139139700
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7469 E=    -120.179620097864     steps=  110 RMS= 0.70272E-02 Markov E=    -120.592578293390     t=      458.2
guidesymopt> initial guidesym value for identity orientation=    -19.72980592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09578492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47743853     iterations=    10 aa    -0.991890       -0.112144E-03     1.68594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37642887     iterations=    30 aa     -2.00247        -1.90171         1.60069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70658386     iterations=     8 aa     -1.63808       -0.165050       -0.379184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88190968     iterations=     8 aa    -0.245924        -2.96672        0.488875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21256803     iterations=     9 aa     0.730953        0.522845       -0.397091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88358689     iterations=    13 aa      1.35050         1.30052        -1.89809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23743083     iterations=    19 aa      1.14348        0.632565       -0.633683    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47743853     iterations=    14 aa      2.41290         1.25036         1.23822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21256803     iterations=    12 aa     -2.41223        0.918932        -1.14980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25005860     iterations=    13 aa     -1.92468         1.22869        0.301475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21163406     iterations=    16 aa    -0.322931        -1.51479        -2.38355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25005860     iterations=    12 aa     -2.45070       -0.156300        0.913512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97724104     iterations=     6 aa      1.12764         1.57548        -1.05549    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.47743853     iterations=    13 aa     -2.63173        -1.41379        -1.36480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82794057     iterations=     8 aa     0.449656         2.46241       -0.381940    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73926978     iterations=     6 aa     -1.02853        0.668399        -2.42389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37642887     iterations=    15 aa    -0.866002         1.92264       -0.345492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10597774     iterations=    12 aa     -1.85462         1.61523         1.31399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79657805     iterations=    11 aa     -3.14754        0.500399       -0.116993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76403949     iterations=    10 aa     -1.43240       -0.514849        0.400902    
guidesymopt> BEST orientation guidesym value     -20.73926978     for aa     -1.028526280        0.6683985935        -2.423886230     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1796201     RMS=    0.7027222866E-02
guidesymcheck> mean and sd:         0.4085829875        0.3246445546 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.5010901695        1.5010901695       -3.6250806072
      58        1.6254154841        1.6254154841       -3.5603634219
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7470 E=     -119.3033236954 steps=   76 RMS= 0.62501E-02                               t=      458.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7471 E=     -120.1793727861 steps=   54 RMS= 0.63966E-02                               t=      458.3
guidesymcheck> mean and sd:         0.3804901931        0.2515978505 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7472 E=    -120.217648468882     steps=   62 RMS= 0.66659E-02 Markov E=    -120.179620097864     t=      458.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.73576775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91513611    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09356588     iterations=     9 aa     0.656568         1.66079       -0.645135    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91513611     iterations=    14 aa    -0.105102       -0.984008         1.37615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93808948     iterations=    12 aa    -0.605856       -0.954783       -0.230420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23980378     iterations=    10 aa      1.21665        -1.59363       -0.493401E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95978775     iterations=    11 aa     -1.16831         1.36405        -1.35921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22451203     iterations=     8 aa     -1.67089         1.26085        0.270000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22451203     iterations=    13 aa     -2.31154       -0.532300         1.23485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33793080     iterations=    11 aa      2.41984       -0.108677        0.856515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19885818     iterations=    14 aa     -2.42876        0.533547        0.428633    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91513611     iterations=     7 aa    -0.901613         2.41233         1.17177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93808948     iterations=    12 aa     0.560322         1.93990        0.197170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90376944     iterations=    12 aa     0.218229       -0.814159        -2.23132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20667878     iterations=    14 aa     0.809809       -0.365095        0.812181    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91513611     iterations=    13 aa      2.37998       -0.518665       -0.954286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10081323     iterations=    11 aa     0.878250        -2.31469        0.981292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80298087     iterations=    15 aa     0.140455         1.75214         1.70340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95978775     iterations=     7 aa      1.37493       -0.836572       -0.923842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37390316     iterations=    13 aa     0.403211        -2.03135         1.15246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07754717     iterations=    13 aa      2.01315       -0.172104        0.623360    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91513611     iterations=    13 aa    -0.775641       -0.476155       -0.316897    
guidesymopt> BEST orientation guidesym value     -20.91513611     for aa      2.379978904       -0.5186649359       -0.9542864502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2176485     RMS=    0.6665853644E-02
guidesymcheck> mean and sd:         0.3646590407        0.2531110208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3891922024        0.3175596100 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3796222690        2.4294353902       -3.5822009803
      28        1.4739940696        2.1500222795       -3.7034585905
guidesymcheck> suggest replacing atom       28 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7473 E=     -118.6913410595 steps=   87 RMS= 0.61921E-02                               t=      458.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7474 E=     -120.2671137676 steps=  124 RMS= 0.67435E-02                               t=      458.5
guidesymcheck> new minimum improves the energy from     -120.2176485     to     -120.2671138    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7475 E=    -119.523206631311     steps=   86 RMS= 0.70425E-02 Markov E=    -120.267113767552     t=      458.5
guidesymopt> initial guidesym value for identity orientation=    -20.13942633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74654779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42397026     iterations=     6 aa      1.60193        0.164631       -0.494086E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52814846     iterations=    18 aa     0.459762        -1.05988         2.27732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59719004     iterations=    11 aa    -0.572546       -0.423066        -1.31539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50213329     iterations=     8 aa     0.511546       -0.837038        -1.50669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03668975     iterations=    12 aa     0.319135         1.20325        0.637057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36310040     iterations=    11 aa     -1.43183         2.52681        0.362465E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35688178     iterations=     9 aa     -1.60319        0.474346E-01    0.351262    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32931138     iterations=    11 aa     -1.52872        0.755792        -1.96904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52131908     iterations=    13 aa      1.58441         1.64181        -1.09365    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52814846     iterations=    11 aa    -0.975761        0.777278        -2.56310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50795344     iterations=    15 aa    -0.571931         1.28715        -1.66546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86354372     iterations=    14 aa     -1.76244        -1.95791        -1.53822    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.52814846     iterations=    10 aa      1.97211        -1.98244        -1.34185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74654779     iterations=    13 aa    -0.966962         2.07747       -0.402730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18293733     iterations=     8 aa    -0.326850E-01    0.517562       -0.461612    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.52814846     iterations=     6 aa    -0.968013        0.812260        -2.60621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90950220     iterations=     8 aa     -2.02385       -0.825817       -0.520930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49327765     iterations=     8 aa    -0.223380       -0.707691        -1.09294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31510111     iterations=     5 aa    -0.865475        -2.89212        0.354359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38642888     iterations=     8 aa     0.423819        0.175263       -0.815207    
guidesymopt> BEST orientation guidesym value     -21.52814846     for aa     0.4597617872        -1.059880667         2.277321289     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2671138     RMS=    0.7042545554E-02
guidesymcheck> mean and sd:         0.3894277572        0.4265187150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5795812124        2.5795812124       -3.3587224339
guidesymcheck> mean and sd:         0.3729134383        0.3906716342 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.9970538059        3.3963222630       -3.8245036502
      58        2.0883774950        4.6679587074       -3.3587224339
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7476 E=     -119.7508702920 steps=   96 RMS= 0.77183E-02                               t=      458.6
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7477 E=     -119.3709111422 steps=   96 RMS= 0.75736E-02                               t=      458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7478 E=    -119.717457498646     steps=   91 RMS= 0.76816E-02 Markov E=    -120.267113767552     t=      458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7479 E=    -119.990905219825     steps=  100 RMS= 0.65329E-02 Markov E=    -120.267113767552     t=      458.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7480 E=    -119.296397927342     steps=  102 RMS= 0.66071E-02 Markov E=    -120.267113767552     t=      458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7481 E=    -119.849915578332     steps=   62 RMS= 0.67066E-02 Markov E=    -120.267113767552     t=      458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7482 E=    -120.022675405029     steps=  101 RMS= 0.73138E-02 Markov E=    -120.267113767552     t=      458.9
guidesymopt> initial guidesym value for identity orientation=    -20.17012482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23055731    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63783497     iterations=    17 aa     0.783880       -0.320938        0.968493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85532179     iterations=    14 aa    -0.733199         1.26188       -0.586255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02858810     iterations=     9 aa    -0.740792       -0.486285       -0.415533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42772417     iterations=    17 aa    -0.477425        -1.44914       -0.695272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85729250     iterations=    12 aa    -0.983195        0.361055        0.847523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85729250     iterations=    14 aa      2.31329        0.795329         1.23734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08804482     iterations=    10 aa     -1.18041        -1.49712         1.07390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55185784     iterations=    23 aa    -0.488501         2.34948        0.624133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01004575     iterations=    11 aa     -2.42854        -1.22160       -0.204499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11509716     iterations=     6 aa     0.590094        0.199389        -1.80120    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63783497     iterations=    14 aa     0.882382       -0.126715         1.42837    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02858810     iterations=    14 aa     -1.01406        0.647955        -2.50821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16832634     iterations=     9 aa    -0.773803       -0.722021         1.42055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42772417     iterations=    18 aa     -2.14466       -0.186902        -2.34203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28552753     iterations=    11 aa      1.02077         1.63524       -0.385658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21695327     iterations=     8 aa     -1.08862       -0.306695        -2.90300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99486216     iterations=     8 aa    -0.451871       -0.157788         1.05037    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23055731     iterations=    10 aa     -2.95443        0.626969       -0.502336E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26071718     iterations=     8 aa    -0.142387        -1.09308        0.394670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85729250     iterations=     7 aa     -1.18246       -0.561381         2.24767    
guidesymopt> BEST orientation guidesym value     -21.02858810     for aa    -0.7407921942       -0.4862853283       -0.4155330334     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0226754     RMS=    0.7313847962E-02
guidesymcheck> mean and sd:         0.4011502239        0.3387681713 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4752070328        1.4752070328       -3.5501453008
      57        2.0035061331        2.0035061331       -3.7521782634
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7483 E=     -119.0959075539 steps=   65 RMS= 0.79514E-02                               t=      459.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7484 E=     -120.1352225365 steps=  127 RMS= 0.64967E-02                               t=      459.1
guidesymcheck> mean and sd:         0.4235958325        0.3899821194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.4670618208        3.3277481138       -3.3941178243
guidesymcheck> new minimum improves the energy from     -120.0226754     to     -120.1352225    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7485 E=    -119.285833577078     steps=  126 RMS= 0.68159E-02 Markov E=    -120.135222536533     t=      459.2
guidesymopt> initial guidesym value for identity orientation=    -20.49107775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55062322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41977047     iterations=     8 aa    -0.872787       -0.989988        -2.15497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53832716     iterations=     8 aa     -1.94297        0.376253         1.86371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53832716     iterations=     8 aa     -1.93810       -0.612681        -2.02114    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86305658     iterations=     8 aa     -1.40694        0.377880        -1.99976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40455732     iterations=    13 aa     -1.28818        0.224763         1.57184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76350905     iterations=     9 aa     -2.21333         1.03473        -1.14387    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33848295     iterations=    10 aa     0.360841        0.494460        0.274988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31312373     iterations=     9 aa      2.41278        0.554612        -1.86363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43376660     iterations=     9 aa    -0.793459       -0.266392        0.798883    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86305658     iterations=    11 aa      1.45279         1.32725       -0.213703    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29206129     iterations=    15 aa    -0.186829       -0.926531         1.21218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53832716     iterations=    10 aa     0.221508         1.58230       -0.392219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53832716     iterations=     8 aa     -1.43461         1.00049         1.29616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26702826     iterations=     9 aa     0.951021E-02   -0.580724       -0.194888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76350905     iterations=     8 aa      1.70363        -2.20509         1.47767    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44242937     iterations=    10 aa    -0.895903        -1.97730         1.72575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14480361     iterations=    14 aa     -1.27763       -0.968375         1.58315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31006217     iterations=     9 aa     0.664500        0.437268         1.88934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28246284     iterations=     9 aa     -1.06850        0.846822        -1.12287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44912465     iterations=    12 aa     0.409684         2.27308       -0.982916    
guidesymopt> BEST orientation guidesym value     -21.29206129     for aa    -0.1868292786       -0.9265311120         1.212183934     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1352225     RMS=    0.6815862518E-02
guidesymcheck> mean and sd:         0.3618247049        0.2929801270 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.2902879810        1.2902879810       -3.3941178243
      15        1.3420281088        1.3420281088       -3.7554078770
guidesymcheck> suggest replacing atom       15 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7486 E=     -119.9039542415 steps=   75 RMS= 0.66007E-02                               t=      459.2
guidesymcheck> suggest replacing atom       36 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7487 E=     -120.1390550792 steps=   56 RMS= 0.60955E-02                               t=      459.3
guidesymcheck> mean and sd:         0.3823959317        0.3351483719 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.4313856123        1.7588715955       -3.7982251490
      36        1.5713063830        2.8615943639       -3.3750131967
guidesymcheck> suggest replacing atom       36 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7488 E=     -119.1998108439 steps=  109 RMS= 0.72617E-02                               t=      459.3
guidesymcheck> suggest replacing atom       57 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7489 E=     -118.4066704616 steps=   96 RMS= 0.78125E-02                               t=      459.4
guidesymcheck> new minimum improves the energy from     -120.1352225     to     -120.1390551    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7490 E=    -119.230506292996     steps=   98 RMS= 0.67778E-02 Markov E=    -120.139055079220     t=      459.5
guidesymopt> initial guidesym value for identity orientation=    -20.46355777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54867893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32121861     iterations=    11 aa    -0.884724       -0.230759       -0.872627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28621168     iterations=    14 aa      1.38812        0.280379        0.130577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17496356     iterations=     8 aa      1.18097        0.435644        -1.82178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44507300     iterations=     9 aa     0.676367       -0.870786       -0.555470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49558183     iterations=    15 aa    -0.444106        -1.17465        -1.92179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54867893     iterations=    11 aa     0.401217E-01    0.763021E-01   -0.160830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44251688     iterations=    10 aa     0.186995       -0.240000        -2.14006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28791110     iterations=     6 aa      1.88894         1.95798       -0.648026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40604302     iterations=    19 aa    -0.590279        -1.63103        -2.50614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74989007     iterations=    13 aa     -1.56486        0.153888        -2.14339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49558183     iterations=     8 aa     0.796851         2.22878        -1.18796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44507300     iterations=     6 aa     -2.16012       -0.223539        0.849265    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32121861     iterations=    18 aa    -0.988863        0.566266        -2.28264    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32121861     iterations=     8 aa     -1.67866         2.22007         1.31179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17853581     iterations=    10 aa    -0.543697        0.991145         1.04749    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32121861     iterations=     7 aa     -1.92466         2.10680         1.34859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72740624     iterations=     9 aa     -1.47434        -2.18749        -1.31339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72740624     iterations=    16 aa     0.519380         1.07861        -2.19810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29654959     iterations=    12 aa      1.74844        -1.11245         1.02058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72593048     iterations=     7 aa     0.334768        0.970322         1.06969    
guidesymopt> BEST orientation guidesym value     -21.32121861     for aa    -0.9888634600        0.5662656025        -2.282636616     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1390551     RMS=    0.6777835157E-02
guidesymcheck> mean and sd:         0.3706517256        0.3179985516 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.3975744898        1.3975744898       -3.7592188027
      36        1.4781187907        1.4781187907       -3.3750131967
guidesymcheck> suggest replacing atom       36 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7491 E=     -120.1386306977 steps=   49 RMS= 0.79942E-02                               t=      459.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7492 E=     -120.4318249830 steps=   89 RMS= 0.52694E-02                               t=      459.6
guidesymcheck> mean and sd:         0.3896534689        0.3658185304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8320165179        3.3101353086       -3.3882953467
guidesymcheck> new minimum improves the energy from     -120.1390551     to     -120.4318250    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7493 E=    -120.469733864254     steps=   61 RMS= 0.78065E-02 Markov E=    -120.431824983044     t=      459.6
guidesymopt> initial guidesym value for identity orientation=    -20.16406103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60116027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18043834     iterations=     8 aa     -1.43976         1.63903         1.50647    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60116027     iterations=    24 aa     -2.19924        -1.79320        -1.47880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86152690     iterations=    11 aa     -1.37530       -0.437074       -0.578332    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84063342     iterations=    10 aa    -0.461120       -0.784859        0.578792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60116027     iterations=    10 aa      2.24347       -0.387676        0.721986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32701514     iterations=    15 aa     -2.21630        0.268744        0.876838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32701514     iterations=     9 aa     0.605612       -0.849304       -0.139998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32701514     iterations=     8 aa     0.792312       -0.683524        0.294799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60116027     iterations=    16 aa      2.11590       -0.719959        0.555222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60116027     iterations=     8 aa     -2.00481        -1.91469        -1.44741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21830919     iterations=    16 aa      1.07670         1.62961         1.42674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18584498     iterations=    16 aa    -0.916224E-02    0.431157E-01     2.99169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32701514     iterations=    19 aa     -2.32496       -0.732524         1.29341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17666337     iterations=     9 aa     -1.16357       -0.822807        -1.33918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08171510     iterations=    18 aa     0.632999        0.401907         1.70661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60116027     iterations=    19 aa     0.972475         1.01628        -2.68884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21830919     iterations=    14 aa     0.896908         1.81317         1.58380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15453054     iterations=     8 aa      1.44356       -0.285525        -1.09738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12125972     iterations=     9 aa     -2.96399        0.775522       -0.479744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15453054     iterations=    11 aa      1.43345        -2.11580         2.09325    
guidesymopt> BEST orientation guidesym value     -20.84063342     for aa    -0.4611197613       -0.7848594817        0.5787921225     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4697339     RMS=    0.7806478099E-02
guidesymcheck> mean and sd:         0.4062692087        0.2969910058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3936793094        1.3936793094       -3.6778767035
guidesymcheck> mean and sd:         0.4135292341        0.2956728906 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7494 E=    -119.614778987339     steps=  113 RMS= 0.62477E-02 Markov E=    -120.469733864254     t=      459.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7495 E=    -119.849060796866     steps=  105 RMS= 0.79270E-02 Markov E=    -120.469733864254     t=      459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7496 E=    -120.490970287844     steps=   65 RMS= 0.71040E-02 Markov E=    -120.469733864254     t=      459.8
guidesymopt> initial guidesym value for identity orientation=    -20.25106082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80512159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54020878     iterations=    15 aa    -0.727243E-01   -0.873302        -1.19334    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80512159     iterations=     8 aa    -0.328918        0.904171       -0.752504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46020487     iterations=     7 aa      1.65908        0.955189        -1.85590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40007291     iterations=    14 aa     -2.41304        0.664765        0.647275E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80512159     iterations=    18 aa      1.73497        -1.36744        0.164118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35835537     iterations=     8 aa     -2.30455         1.13164        -1.65331    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40126781     iterations=     8 aa     0.239028E-02    0.306085        0.535860    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46020487     iterations=     8 aa      1.69511       -0.689660         1.49722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40045202     iterations=    15 aa     0.369359       -0.879147E-01     1.13323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38710845     iterations=    10 aa      1.23101        -1.41094        -1.29600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66516159     iterations=    14 aa     -1.99807        -1.18639       -0.356562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40493332     iterations=    21 aa    -0.472225         2.62784       -0.400246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35189001     iterations=    11 aa      1.76673        -1.17941       -0.305532    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25285279     iterations=    15 aa     0.646395        -1.09163         2.38994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57964525     iterations=     8 aa      1.30170         2.19674        -1.29030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33955624     iterations=     9 aa     -1.16121       -0.749336         1.36306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35803878     iterations=    10 aa    -0.667431E-02     1.55827         1.69165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35803878     iterations=    11 aa      1.38543       -0.719226        -1.70032    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25285279     iterations=    15 aa      2.36507       -0.551580        -1.05849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32515719     iterations=     8 aa      1.07350         2.86371        0.734965    
guidesymopt> BEST orientation guidesym value     -21.25285279     for aa      2.365070665       -0.5515799170        -1.058492386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4909703     RMS=    0.7103989738E-02
guidesymcheck> mean and sd:         0.4413302845        0.4878921256 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        2.2479880977        2.2479880977       -2.8172775469
      11        2.8153647842        2.8153647842       -3.5104163604
guidesymcheck> suggest replacing atom       11 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7497 E=     -120.1586788771 steps=  148 RMS= 0.74469E-02                               t=      459.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7498 E=     -119.7131164456 steps=   65 RMS= 0.64711E-02                               t=      460.0
guidesymcheck> mean and sd:         0.4085411592        0.3823606330 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.7715161463        2.6190769966       -3.1071932062
      15        1.9605448602        2.0275880626       -3.5242095075
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7499 E=     -119.4899589152 steps=   92 RMS= 0.78467E-02                               t=      460.0
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7500 E=     -119.6600780477 steps=   53 RMS= 0.79993E-02                               t=      460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7501 E=    -119.218483974393     steps=  116 RMS= 0.76317E-02 Markov E=    -120.490970287844     t=      460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7502 E=    -120.322293207526     steps=   84 RMS= 0.57360E-02 Markov E=    -120.490970287844     t=      460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7503 E=    -120.616115287134     steps=   79 RMS= 0.63596E-02 Markov E=    -120.490970287844     t=      460.2
guidesymopt> initial guidesym value for identity orientation=    -20.24625081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33785027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46145862     iterations=    14 aa    -0.236432        -1.15668        -1.64818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38414571     iterations=    10 aa      1.91389         1.91053        -1.10957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46145862     iterations=     8 aa    -0.193153        -1.15243        -1.58583    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63518604     iterations=    13 aa     0.647670        0.688189        0.193363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37292441     iterations=    17 aa    -0.533289        -1.47307       -0.405388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28442235     iterations=    19 aa     -2.69875        0.481548        0.441776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38967111     iterations=     8 aa    -0.113941        -1.93638        -1.27468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70273082     iterations=    10 aa    -0.538236        0.680672        0.211346E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27698082     iterations=    12 aa     0.451026         1.44682         1.79647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59239375     iterations=     8 aa     -2.30713       -0.377995       -0.802604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46145862     iterations=    12 aa     -1.91909        0.954241        0.467812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63518604     iterations=    14 aa     -2.19509         1.34909        -1.25225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28926353     iterations=    10 aa     -1.24805        0.277193       -0.168343E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37391742     iterations=    19 aa     -2.15406        0.225669       -0.515702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70273082     iterations=    10 aa    -0.957820        -2.33367        -1.01221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70273082     iterations=     9 aa     0.110373        -2.35411       -0.626349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26958055     iterations=     9 aa     -2.10208        0.570354        0.491989E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70273082     iterations=    13 aa    -0.377557        0.788113       -0.395079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25938055     iterations=    11 aa     -1.76361        0.567124       -0.317834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46145862     iterations=    10 aa     0.221124        -1.05340       -0.921581    
guidesymopt> BEST orientation guidesym value     -21.33785027     for aa     -1.056143994        0.2454933227E-01    -1.399621306     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6161153     RMS=    0.6359606071E-02
guidesymcheck> mean and sd:         0.4002110237        0.3439225582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7712931290        1.7712931290       -3.5955875182
guidesymcheck> mean and sd:         0.4002926653        0.3523332846 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.6356409548        2.9787740821       -3.7314382138
      58        1.8953178190        3.0140228753       -3.2709124099
guidesymcheck> suggest replacing atom       58 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7504 E=     -120.8135996763 steps=   81 RMS= 0.74649E-02                               t=      460.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7505 E=     -119.4927158162 steps=   63 RMS= 0.61759E-02                               t=      460.3
guidesymcheck> new minimum improves the energy from     -120.6161153     to     -120.8135997    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7506 E=    -120.366989107382     steps=   62 RMS= 0.47160E-02 Markov E=    -120.813599676252     t=      460.3
guidesymopt> initial guidesym value for identity orientation=    -20.17232882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33585374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44981290     iterations=    13 aa     0.165606       -0.819813       -0.553060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32235560     iterations=     8 aa      1.30492       -0.224303E-01    0.134449    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33585374     iterations=    21 aa     0.832170         2.06225        0.488645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10937991     iterations=    10 aa     0.818466        -1.70504        0.671663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21071674     iterations=     7 aa      1.72334         2.44680        0.702381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21684852     iterations=     7 aa     -2.51847       -0.595426E-01    -1.11934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20706843     iterations=    11 aa     0.245227        0.202964        -1.41205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32036882     iterations=    15 aa      1.34991        0.846042        0.764946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70721817     iterations=     9 aa     -1.09240        -2.27174        -1.18036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31913434     iterations=    15 aa    -0.433350       -0.401121        -2.26076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41416632     iterations=    10 aa     0.548959         2.97236        0.124245    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33585374     iterations=    16 aa      1.26982         1.78415        0.227028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70721817     iterations=    32 aa    -0.714950E-01     1.00405        -1.19336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45805501     iterations=    13 aa    -0.774883        -2.32038        0.548027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70721817     iterations=    19 aa      1.90189        -1.14738        0.343761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23727338     iterations=    11 aa     -1.76270       -0.892111        -2.02166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21071674     iterations=     9 aa     0.591712         3.13217        0.726721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32036882     iterations=    13 aa     -1.35755       -0.963819        0.835798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32036882     iterations=     9 aa      1.54352       -0.707251E-01   -0.190754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01867557     iterations=    10 aa    -0.469832         1.46341         1.22315    
guidesymopt> BEST orientation guidesym value     -21.33585374     for aa     0.8321696076         2.062252070        0.4886447984     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8135997     RMS=    0.4715956920E-02
guidesymcheck> mean and sd:         0.3860455655        0.3571545234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.1221497161        2.1221497161       -3.5867717583
guidesymcheck> mean and sd:         0.4069157920        0.4000308208 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.8497009846        2.6537714980       -3.4270161991
      63        2.0839392742        2.3850989804       -3.7666888110
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7507 E=     -119.0822145580 steps=   42 RMS= 0.64690E-02                               t=      460.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7508 E=     -120.0143313680 steps=   83 RMS= 0.70541E-02                               t=      460.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7509 E=    -118.727442601564     steps=   96 RMS= 0.64124E-02 Markov E=    -120.813599676252     t=      460.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7510 E=    -119.696402765233     steps=   94 RMS= 0.72860E-02 Markov E=    -120.813599676252     t=      460.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7511 E=    -120.813402162991     steps=   72 RMS= 0.79933E-02 Markov E=    -120.813599676252     t=      460.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7512 E=    -119.217532475456     steps=   76 RMS= 0.74778E-02 Markov E=    -120.813402162991     t=      460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7513 E=    -120.813641297723     steps=   67 RMS= 0.69089E-02 Markov E=    -120.813402162991     t=      460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7514 E=    -120.812532863856     steps=   71 RMS= 0.73951E-02 Markov E=    -120.813641297723     t=      460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7515 E=    -119.333246800674     steps=   82 RMS= 0.56872E-02 Markov E=    -120.812532863856     t=      460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7516 E=    -120.382952726093     steps=   78 RMS= 0.74201E-02 Markov E=    -120.812532863856     t=      460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7517 E=    -120.813616822455     steps=   62 RMS= 0.69915E-02 Markov E=    -120.812532863856     t=      460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7518 E=    -120.311508393337     steps=  112 RMS= 0.65440E-02 Markov E=    -120.813616822455     t=      460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7519 E=    -119.720409458901     steps=   93 RMS= 0.77773E-02 Markov E=    -120.813616822455     t=      461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7520 E=    -120.335792886069     steps=  107 RMS= 0.55544E-02 Markov E=    -120.813616822455     t=      461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7521 E=    -119.074899968534     steps=  131 RMS= 0.73509E-02 Markov E=    -120.813616822455     t=      461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7522 E=    -119.939664695817     steps=   62 RMS= 0.71814E-02 Markov E=    -120.813616822455     t=      461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7523 E=    -119.182323966578     steps=  128 RMS= 0.61290E-02 Markov E=    -120.813616822455     t=      461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7524 E=    -120.811862326429     steps=   66 RMS= 0.75184E-02 Markov E=    -120.813616822455     t=      461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7525 E=    -119.558971232375     steps=   69 RMS= 0.77357E-02 Markov E=    -120.811862326429     t=      461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7526 E=    -119.651585425598     steps=  157 RMS= 0.73148E-02 Markov E=    -120.811862326429     t=      461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7527 E=    -120.758841564372     steps=   59 RMS= 0.79371E-02 Markov E=    -120.811862326429     t=      461.4
guidesymopt> initial guidesym value for identity orientation=    -19.99610693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17878236    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42739279     iterations=    15 aa     -1.08527       -0.779459         2.68685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34753638     iterations=     8 aa     -2.30775       -0.588439       -0.442310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28194916     iterations=     7 aa     0.708585        -1.30307        -1.61003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24199244     iterations=     8 aa      2.19562       -0.898061E-01    0.500048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08729892     iterations=    14 aa     -1.69255       -0.922620       -0.370514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08828047     iterations=     8 aa     0.862349         1.08575        -1.07178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36550714     iterations=    14 aa     0.712242       -0.558421        0.466128    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17878236     iterations=     8 aa      2.17681        0.503349       -0.618268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20054502     iterations=     9 aa     -2.53419       -0.111567       -0.392228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24199244     iterations=     7 aa    -0.176335        -2.47212        -1.22554    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17878236     iterations=    17 aa     0.734261        -3.23344        -1.49857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42739279     iterations=     9 aa    -0.814151        0.466514        0.647232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36550714     iterations=    17 aa    -0.477350       -0.984790        -2.03623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36550714     iterations=    14 aa      1.09985        0.509111         2.45933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34747338     iterations=    10 aa     0.649688        -1.67880       -0.680406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34747338     iterations=     7 aa      1.80856       -0.268984        0.842591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34753638     iterations=     9 aa     0.394097        0.720963        0.696698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28194916     iterations=     5 aa     -1.37686        -1.54741         1.27731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34753638     iterations=    15 aa     0.719791        0.372448       -0.423940    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17878236     iterations=    11 aa      2.33992       -0.372585        -1.01092    
guidesymopt> BEST orientation guidesym value     -21.17878236     for aa      2.339924137       -0.3725845135        -1.010923169     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7588416     RMS=    0.7937084369E-02
guidesymcheck> mean and sd:         0.3854626991        0.3859131938 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.5507588988        2.5507588988       -3.7849482082
guidesymcheck> mean and sd:         0.3866301159        0.3968830124 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        2.0378578713        2.2124853475       -3.7585865502
      15        2.1714648392        3.2218579894       -2.9413613267
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7528 E=     -120.0121832770 steps=   45 RMS= 0.68251E-02                               t=      461.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7529 E=     -119.1106620101 steps=   58 RMS= 0.72736E-02                               t=      461.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7530 E=    -120.244246363435     steps=   98 RMS= 0.73827E-02 Markov E=    -120.758841564372     t=      461.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7531 E=    -120.123062651501     steps=   62 RMS= 0.77658E-02 Markov E=    -120.758841564372     t=      461.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7532 E=    -120.028713822198     steps=   87 RMS= 0.62292E-02 Markov E=    -120.758841564372     t=      461.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7533 E=    -120.248823968162     steps=   87 RMS= 0.42941E-02 Markov E=    -120.758841564372     t=      461.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7534 E=    -120.782337332585     steps=   91 RMS= 0.71357E-02 Markov E=    -120.758841564372     t=      461.8
guidesymopt> initial guidesym value for identity orientation=    -20.07471415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40055340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31715547     iterations=     9 aa     -1.38968        -1.84189        -1.91964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02934175     iterations=    10 aa     -2.20818         1.96799       -0.208756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05981345     iterations=    10 aa     -1.33023       -0.121220        -2.95608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31715547     iterations=     8 aa    -0.261441        -1.94623        -1.33563    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17170434     iterations=    21 aa     0.253364        -1.12555         1.84917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27112557     iterations=     9 aa     0.131755         1.24061         1.98457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19759533     iterations=    16 aa     0.544999       -0.344419E-01     2.31945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38747238     iterations=     8 aa     -1.80735       -0.300844        0.412111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43542714     iterations=    10 aa      1.11669        0.294578         2.16326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43542714     iterations=     9 aa      1.70442         2.02882        -1.27646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18174765     iterations=     9 aa     -1.74237        -1.30310        0.845741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37842990     iterations=     9 aa      1.75937         2.00611        -1.07235    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17170434     iterations=    11 aa    -0.851082         2.32792         1.20140    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17170434     iterations=    16 aa    -0.108580        -1.04856         1.26991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43542714     iterations=     9 aa     -2.46237       -0.737088         1.19237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02534091     iterations=     8 aa     -1.71932        0.672897        -1.14901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43542714     iterations=     8 aa     -2.28512        0.496158        0.755965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37842990     iterations=     8 aa     -2.59314       -0.512925E-01    0.978738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16551706     iterations=     7 aa      1.64751        -2.46344        0.357787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27112557     iterations=    11 aa     -1.97359       -0.764233        0.160889E-01
guidesymopt> BEST orientation guidesym value     -21.17170434     for aa    -0.8510821290         2.327915308         1.201396091     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7823373     RMS=    0.7135680641E-02
guidesymcheck> mean and sd:         0.3884757196        0.3582794498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.1566023221        2.1566023221       -3.7401468423
guidesymcheck> mean and sd:         0.4213174810        0.4195927371 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        2.0202951075        2.1138699993       -3.7198946494
      15        2.1855032485        3.0565495973       -3.2392885056
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7535 E=     -120.0127947465 steps=   54 RMS= 0.76336E-02                               t=      461.8
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7536 E=     -119.8217670770 steps=   58 RMS= 0.69758E-02                               t=      461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7537 E=    -119.604226084878     steps=   82 RMS= 0.61025E-02 Markov E=    -120.782337332585     t=      461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7538 E=    -120.907799663327     steps=  141 RMS= 0.78597E-02 Markov E=    -120.782337332585     t=      462.0
guidesymopt> initial guidesym value for identity orientation=    -20.16453322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61525167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60573826     iterations=     8 aa     -2.16807         1.96161         1.49964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60573826     iterations=    14 aa     -1.06455        0.442278        -1.94936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66167086     iterations=    17 aa     0.818091       -0.604917        -2.47778    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66167086     iterations=    14 aa     0.454739        0.615198        0.475105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61525167     iterations=    13 aa    -0.928016       -0.652502        -2.69975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60573826     iterations=    24 aa      1.15067        -1.07575         3.00328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61525167     iterations=    13 aa      1.52413         2.13566       -0.984369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24000935     iterations=     6 aa    -0.783833        0.348845        -2.51018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10949596     iterations=     8 aa     -1.98586        -1.64138        -1.10516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38688955     iterations=    11 aa    -0.867759        0.731530       -0.317741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28284424     iterations=     7 aa      1.29368        -2.36688       -0.305595    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66167086     iterations=    13 aa      3.06342        -1.23815         1.15246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60573826     iterations=     7 aa     -1.21822         2.33951         1.34296    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66167086     iterations=    16 aa     -2.38349       -0.488799       -0.449032    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66167086     iterations=    22 aa     0.266199        -2.57922        0.862047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61525167     iterations=    16 aa    -0.546944         2.30150       -0.257617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26936339     iterations=    10 aa    -0.769088        0.745604       -0.836549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26936339     iterations=     9 aa     0.983075        -2.03545       -0.935629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60573826     iterations=    15 aa    -0.434811       -0.886066        0.803270    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66167086     iterations=    14 aa     -2.38458         1.19562       -0.968545    
guidesymopt> BEST orientation guidesym value     -20.66167086     for aa     0.8180907264       -0.6049170255        -2.477782709     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9077997     RMS=    0.7859686276E-02
guidesymcheck> mean and sd:         0.5084827814        0.3725167306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7795747763        1.7795747763       -3.5534684988
guidesymcheck> mean and sd:         0.5285791892        0.4084677274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7539 E=    -120.953642207630     steps=   60 RMS= 0.76672E-02 Markov E=    -120.907799663327     t=      462.0
guidesymopt> initial guidesym value for identity orientation=    -20.22959361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59330379    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77957946     iterations=    12 aa     0.498737        0.609625        0.384435    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13062335     iterations=    10 aa    -0.660116         1.28274         1.94120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32717974     iterations=    12 aa     0.398022         1.35229        -1.91891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54336177     iterations=    25 aa      1.97263        0.649773       -0.417591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36051703     iterations=     6 aa     0.331139        -1.65914        0.835528    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77957946     iterations=    19 aa     0.840893        0.124906E-01    -1.26207    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77957946     iterations=     9 aa     -2.16639       -0.969939       -0.253071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87024221     iterations=     8 aa     -1.43908       -0.779117        0.288502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25512946     iterations=     7 aa    -0.466782        0.128315        0.657180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25512946     iterations=    12 aa     0.537137E-01    0.573203        -2.07480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33046163     iterations=    19 aa     -1.39083         1.01911       -0.551241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54336177     iterations=    15 aa     0.776070E-01    -1.26410         1.72862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27524347     iterations=     8 aa     -1.77750       -0.693479         1.85170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01108640     iterations=     9 aa     0.412067        -2.35873       -0.829579E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54336177     iterations=    17 aa    -0.937719         1.41152        -2.78536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36051703     iterations=     7 aa    -0.789180         1.47788         1.31875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14220966     iterations=    11 aa    -0.858599        -1.61584         1.66698    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77957946     iterations=    12 aa     0.262909        0.780485         1.06642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31138769     iterations=     7 aa    -0.865083        -1.22074        -1.34662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07488882     iterations=    14 aa    -0.247114        0.191509         2.16194    
guidesymopt> BEST orientation guidesym value     -20.77957946     for aa     0.2629092764        0.7804848912         1.066418386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9536422     RMS=    0.7667213545E-02
guidesymcheck> mean and sd:         0.5084577546        0.4045549809 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7924721428        1.7924721428       -3.5649655572
guidesymcheck> mean and sd:         0.5050641250        0.4069784846 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7540 E=    -119.504033256178     steps=   70 RMS= 0.49615E-02 Markov E=    -120.953642207630     t=      462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7541 E=    -119.566302611912     steps=  110 RMS= 0.74192E-02 Markov E=    -120.953642207630     t=      462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7542 E=    -119.919713816772     steps=   79 RMS= 0.65436E-02 Markov E=    -120.953642207630     t=      462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7543 E=    -120.986311056371     steps=   78 RMS= 0.53540E-02 Markov E=    -120.953642207630     t=      462.3
guidesymopt> initial guidesym value for identity orientation=    -20.17406076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64473309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63802189     iterations=     9 aa     0.530345         1.06152        -2.01338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33282138     iterations=    12 aa     -1.05247        0.165619        0.811060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49731964     iterations=    18 aa    -0.172746         2.27463       -0.958377E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09302958     iterations=    10 aa     -2.98708        0.244110       -0.637369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28560528     iterations=     8 aa     -1.93423       -0.177960        -1.65577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21399587     iterations=     6 aa     0.247509         1.69194        -1.31174    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68471108     iterations=    12 aa    -0.271873        0.936657         2.20039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26610221     iterations=    14 aa     -2.38913       -0.390859         1.94986    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21341955     iterations=     6 aa      2.55176        0.547884       -0.535120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49347586     iterations=     8 aa      2.04183        -1.14305        -1.54054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53524924     iterations=    13 aa    -0.313891E-01    -1.23436         1.58426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63802189     iterations=    15 aa    -0.543706        0.806614       -0.102344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30115339     iterations=     8 aa     -1.35608        -1.43241         1.53692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09302958     iterations=     9 aa     0.395962        0.248643        -1.46404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64473309     iterations=    10 aa    -0.849096E-01   -0.848616        -1.13623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33282138     iterations=    13 aa      2.13230         1.05713         1.18119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21341955     iterations=     9 aa      2.33833         1.04844       -0.381186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24476517     iterations=     7 aa    -0.268784        0.398133       -0.768299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30115339     iterations=    16 aa     -1.65076        0.373131        0.607264E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08985634     iterations=     9 aa     -1.46187        -1.33266       -0.243115    
guidesymopt> BEST orientation guidesym value     -20.68471108     for aa    -0.2718727837        0.9366571399         2.200393608     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9863111     RMS=    0.5354005013E-02
guidesymcheck> mean and sd:         0.5119359499        0.3947088517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7606581671        1.7606581671       -3.5284589196
guidesymcheck> mean and sd:         0.5227769328        0.4119998291 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7544 E=    -119.449471459634     steps=  131 RMS= 0.60044E-02 Markov E=    -120.986311056371     t=      462.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7545 E=    -119.898533677170     steps=  151 RMS= 0.70322E-02 Markov E=    -120.986311056371     t=      462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7546 E=    -120.425095104130     steps=   88 RMS= 0.65962E-02 Markov E=    -120.986311056371     t=      462.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7547 E=    -119.346292856055     steps=  130 RMS= 0.56296E-02 Markov E=    -120.986311056371     t=      462.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7548 E=    -120.986206569152     steps=   71 RMS= 0.72410E-02 Markov E=    -120.986311056371     t=      462.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7549 E=    -120.958575185977     steps=   68 RMS= 0.64367E-02 Markov E=    -120.986206569152     t=      462.7
guidesymopt> initial guidesym value for identity orientation=    -20.24194197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52342893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83505848     iterations=    13 aa     -2.39530         1.07194       -0.969763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70244218     iterations=    14 aa      1.87246        -1.16249        0.385024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83505848     iterations=    12 aa     0.828256        0.691954E-01    -1.13900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33035252     iterations=     6 aa    -0.113259       -0.644963        0.989463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42262359     iterations=    12 aa     0.708457         1.28405        -2.59649    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83505848     iterations=    21 aa     -2.39306       -0.356218       -0.512229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31008880     iterations=     9 aa     -1.15552        -1.79109         1.75689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29560662     iterations=     8 aa     -1.05801        -1.14364        -1.53582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91937416     iterations=     9 aa     0.223436       -0.895570        -2.28643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29560662     iterations=     8 aa      1.56661         1.31745        -1.45992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12924395     iterations=    13 aa     0.530769        0.954572E-03     3.02936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41633861     iterations=     9 aa      1.37218        0.885880       -0.999367    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83505848     iterations=    15 aa     -2.45638        0.736555       -0.878439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33626039     iterations=     9 aa     0.126436       -0.404746E-01     2.99316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31008880     iterations=     7 aa     -1.27990        -1.62256         1.64700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70244218     iterations=    21 aa     0.182789        -2.25084       -0.660744    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83505848     iterations=    13 aa     -2.12308         1.79718        -1.13058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52342893     iterations=    17 aa     0.926083       -0.705140E-01     1.89920    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56060099     iterations=    12 aa      2.27714       -0.921046        -1.12121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12924395     iterations=    13 aa     0.882209E-01     2.79409       -0.327278E-01
guidesymopt> BEST orientation guidesym value     -20.83505848     for aa     -2.393062407       -0.3562176922       -0.5122289038     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9585752     RMS=    0.6436663351E-02
guidesymcheck> mean and sd:         0.4865996361        0.3897577705 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5080665042        0.4215128016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.8905788861        2.5886054723       -3.5530582481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7550 E=    -119.906629549040     steps=   73 RMS= 0.69592E-02 Markov E=    -120.958575185977     t=      462.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7551 E=    -120.678533395020     steps=  179 RMS= 0.69433E-02 Markov E=    -120.958575185977     t=      462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7552 E=    -120.546290064267     steps=   66 RMS= 0.69600E-02 Markov E=    -120.958575185977     t=      462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7553 E=    -120.958537926775     steps=   85 RMS= 0.59906E-02 Markov E=    -120.958575185977     t=      462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7554 E=    -120.430404973214     steps=   85 RMS= 0.61276E-02 Markov E=    -120.958537926775     t=      463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7555 E=    -119.374435398151     steps=  101 RMS= 0.49623E-02 Markov E=    -120.958537926775     t=      463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7556 E=    -119.860462723534     steps=   71 RMS= 0.77508E-02 Markov E=    -120.958537926775     t=      463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7557 E=    -119.935552050224     steps=  111 RMS= 0.68634E-02 Markov E=    -120.958537926775     t=      463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7558 E=    -120.540655632474     steps=   83 RMS= 0.62043E-02 Markov E=    -120.958537926775     t=      463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7559 E=    -120.136159099224     steps=   84 RMS= 0.77554E-02 Markov E=    -120.958537926775     t=      463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7560 E=    -120.517044792249     steps=  100 RMS= 0.65577E-02 Markov E=    -120.958537926775     t=      463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7561 E=    -118.650301098376     steps=   93 RMS= 0.66668E-02 Markov E=    -120.958537926775     t=      463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7562 E=    -120.958228452427     steps=   53 RMS= 0.61581E-02 Markov E=    -120.958537926775     t=      463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7563 E=    -119.855514319644     steps=   54 RMS= 0.58643E-02 Markov E=    -120.958228452427     t=      463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7564 E=    -119.453408376326     steps=  159 RMS= 0.64363E-02 Markov E=    -120.958228452427     t=      463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7565 E=    -120.462011463366     steps=   90 RMS= 0.66942E-02 Markov E=    -120.958228452427     t=      463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7566 E=    -120.499012677727     steps=   91 RMS= 0.58369E-02 Markov E=    -120.958228452427     t=      463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7567 E=    -119.663959390055     steps=   86 RMS= 0.62830E-02 Markov E=    -120.958228452427     t=      463.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7568 E=    -118.889541104590     steps=  140 RMS= 0.69153E-02 Markov E=    -120.958228452427     t=      463.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7569 E=    -120.767171027160     steps=   63 RMS= 0.53463E-02 Markov E=    -120.958228452427     t=      463.8
guidesymopt> initial guidesym value for identity orientation=    -20.28075448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68446397    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05578785     iterations=     7 aa     0.456979       -0.999491E-01     2.65426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41940578     iterations=    13 aa     -2.21383        0.998173        0.511611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99193423     iterations=     7 aa     -1.06956        0.992679E-01   -0.592448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68446397     iterations=    15 aa     0.420105        -1.18029         2.17804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32450146     iterations=     7 aa      1.29849        0.945572E-01     2.32769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41940578     iterations=    19 aa    -0.649016       -0.794804        -2.41379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89078171     iterations=     8 aa     0.925480         1.54272        0.826780    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76643289     iterations=    11 aa     0.787661        -2.06039       -0.358368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02527096     iterations=    10 aa    -0.932133        -2.19768         1.25890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68446397     iterations=     8 aa     -1.01608       -0.179341       -0.962296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20728462     iterations=    11 aa    -0.469441        -1.91980        0.603060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28346374     iterations=    11 aa     -2.47203        0.714337         1.06077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27240512     iterations=    25 aa     0.670509       -0.809911       -0.611900E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68446397     iterations=     8 aa     -1.10719        0.423549        -1.92696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28346374     iterations=    13 aa     0.170200       -0.839475        0.707694E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02527096     iterations=    13 aa     0.286778         1.36962         2.31260    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76643289     iterations=    12 aa    -0.363556        0.901644       -0.552428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05578785     iterations=     6 aa     -1.23648         2.54196        0.207440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27240512     iterations=     7 aa    -0.441764        -1.18602        -1.92619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64640681     iterations=     8 aa     -2.43459       -0.925142E-01   -0.596616    
guidesymopt> BEST orientation guidesym value     -20.76643289     for aa     0.7876605929        -2.060393891       -0.3583680464     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7671710     RMS=    0.5346327830E-02
guidesymcheck> mean and sd:         0.4263383530        0.2841838402 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4853221458        0.4046203581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3344055106        3.2047878230       -3.6075524968
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7570 E=    -120.759617652639     steps=   57 RMS= 0.53201E-02 Markov E=    -120.767171027160     t=      463.9
guidesymopt> initial guidesym value for identity orientation=    -20.27819535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67529817    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29469505     iterations=    10 aa     0.335125E-01   -0.416492E-01    0.214839    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64251311     iterations=    12 aa      1.03590        -2.51709         1.09255    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92860525     iterations=    12 aa     -1.97651         1.34923       -0.361092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15777072     iterations=     9 aa     -1.21211       -0.226976        0.711076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30336600     iterations=     9 aa     -2.31408        0.564255         1.07113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31774338     iterations=     6 aa      2.47564        -1.01150        0.112367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18627038     iterations=    13 aa      1.81180         1.01313         2.01602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13359410     iterations=     9 aa    -0.310304        -1.47346       -0.825642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03886041     iterations=     8 aa     0.913394       -0.633795        -1.18835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22524155     iterations=     9 aa      1.30098       -0.818615         1.46251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64251311     iterations=     8 aa    -0.459351        0.970503         2.51189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21966347     iterations=    12 aa      1.42524       -0.298883        -1.84202    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79781373     iterations=     9 aa     0.750874         1.02776        -2.37262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15777072     iterations=    10 aa    -0.205642         1.49609        -2.06079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38057631     iterations=    14 aa     -2.21212        -2.04905         1.21334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67529817     iterations=    12 aa      2.09603        0.608916       -0.478925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29102182     iterations=     7 aa    -0.264544         1.57534        0.747468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28148839     iterations=     9 aa     0.904473        0.779320         2.12494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26611598     iterations=     5 aa     0.246849        -1.07468       -0.891237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97343694     iterations=     6 aa     0.658516        -1.87257        0.619765    
guidesymopt> BEST orientation guidesym value     -20.79781373     for aa     0.7508740325         1.027756293        -2.372624165     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7596177     RMS=    0.5320138074E-02
guidesymcheck> mean and sd:         0.4875384033        0.4167141103 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3046893508        2.3046893508       -3.5893677897
guidesymcheck> mean and sd:         0.4249420689        0.2900760978 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7571 E=    -120.065034429033     steps=   88 RMS= 0.57733E-02 Markov E=    -120.759617652639     t=      463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7572 E=    -118.621191687550     steps=   85 RMS= 0.62742E-02 Markov E=    -120.759617652639     t=      464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7573 E=    -120.748003520958     steps=   65 RMS= 0.68007E-02 Markov E=    -120.759617652639     t=      464.0
guidesymopt> initial guidesym value for identity orientation=    -20.14242415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86835508    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68537220     iterations=    10 aa      2.08826       -0.837407        0.515600    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06274411     iterations=    10 aa     -1.20190       -0.858123       -0.760229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60758179     iterations=    12 aa     -2.26253       -0.807007       -0.207773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68537220     iterations=    14 aa     0.609456        -2.16142       -0.493939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22251468     iterations=    10 aa      1.00423         1.59333         1.43824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60758179     iterations=    10 aa     0.754173        0.141087       -0.722109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01360878     iterations=    17 aa      1.03066       -0.286831       -0.512063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06336919     iterations=    23 aa    -0.194833        0.697403         1.39943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25653323     iterations=    15 aa     -2.48369       -0.601311         1.22577    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86835508     iterations=     8 aa      2.10221        -1.52068        -1.34510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00905515     iterations=     9 aa     -1.30611       -0.964786        0.655322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08993625     iterations=    12 aa      1.75601         1.02362         1.00698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01360878     iterations=    12 aa     -1.60857         1.53903       -0.909283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26682720     iterations=    19 aa     0.172718       -0.558305E-02     1.28418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68537220     iterations=    11 aa      2.23268         1.52957         1.36640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68537220     iterations=    19 aa     0.578472        -2.17305       -0.509678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60758179     iterations=    23 aa     0.598169        -1.00450        -2.97036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68537220     iterations=     9 aa      2.40654        0.605151         1.12201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00905515     iterations=    10 aa     -1.57156       -0.215229       -0.122510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28519685     iterations=     7 aa     0.366691        -1.59029        -1.57939    
guidesymopt> BEST orientation guidesym value     -20.86835508     for aa    -0.8665088628       -0.4711527603       -0.3893179961     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7480035     RMS=    0.6800701609E-02
guidesymcheck> mean and sd:         0.4292095061        0.3192819825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4073869330        1.4073869330       -3.6420587289
guidesymcheck> mean and sd:         0.4149736401        0.3024060805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4683360353        2.8757229683       -3.6420587289
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7574 E=    -120.749007383130     steps=   85 RMS= 0.55355E-02 Markov E=    -120.748003520958     t=      464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7575 E=    -120.748000250340     steps=   70 RMS= 0.79860E-02 Markov E=    -120.749007383130     t=      464.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7576 E=    -118.699148759402     steps=   93 RMS= 0.74985E-02 Markov E=    -120.748000250340     t=      464.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7577 E=    -119.879836931209     steps=  102 RMS= 0.66430E-02 Markov E=    -120.748000250340     t=      464.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7578 E=    -118.961209108937     steps=   93 RMS= 0.69520E-02 Markov E=    -120.748000250340     t=      464.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7579 E=    -119.577253731148     steps=   81 RMS= 0.67193E-02 Markov E=    -120.748000250340     t=      464.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7580 E=    -120.001772944592     steps=   81 RMS= 0.73124E-02 Markov E=    -120.748000250340     t=      464.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7581 E=    -120.748614564395     steps=   58 RMS= 0.69935E-02 Markov E=    -120.748000250340     t=      464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7582 E=    -120.442960895689     steps=   95 RMS= 0.73664E-02 Markov E=    -120.748614564395     t=      464.5
guidesymopt> initial guidesym value for identity orientation=    -20.26679593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55497725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64030651     iterations=    12 aa     0.553596       -0.945143       -0.290085    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74362247     iterations=    13 aa    -0.379604         2.28613         1.23887    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74122326     iterations=    10 aa     -2.41662       -0.209130       -0.552916    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74122326     iterations=    12 aa     0.454087        0.658033        0.568595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16289134     iterations=    15 aa      1.65665       -0.934958        0.714975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15232214     iterations=     8 aa      1.50382        -1.47871         1.05381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26661764     iterations=     7 aa    -0.842147       -0.596944        -2.07686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57274713     iterations=    13 aa      2.41669        0.530869         1.14374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64030651     iterations=    13 aa      1.29230        0.325628         1.98251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57274713     iterations=    15 aa     0.347587         1.06490        -1.81904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43391109     iterations=    17 aa      1.55795        -1.44491       -0.352913    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74122326     iterations=    10 aa    -0.608954E-01    0.917775         1.82544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43391109     iterations=    14 aa     -1.08160       -0.108052        0.999130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31485329     iterations=     7 aa    -0.506942        0.198732        0.390199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28244202     iterations=    13 aa    -0.844100        -1.12339         1.93260    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74122326     iterations=    12 aa     0.413774        0.690516        0.689948    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74122326     iterations=    11 aa     -2.27221       -0.713253       -0.351059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21459807     iterations=    12 aa     -1.00802        -1.31060         1.36402    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57274713     iterations=    12 aa     0.104185         1.04686        -1.43182    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74362247     iterations=    15 aa      1.31037        -2.55489        -1.72251    
guidesymopt> BEST orientation guidesym value     -20.74362247     for aa    -0.3796036947         2.286128606         1.238865646     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4429609     RMS=    0.7366413031E-02
guidesymcheck> mean and sd:         0.5105835888        0.4444354953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.8484554266        2.8484554266       -3.6824256679
guidesymcheck> mean and sd:         0.4859596336        0.3635982150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7583 E=    -120.351491967856     steps=   84 RMS= 0.67292E-02 Markov E=    -120.442960895689     t=      464.6
guidesymopt> initial guidesym value for identity orientation=    -19.92683555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24579860    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60484407     iterations=    10 aa    -0.188384        0.962617         2.17198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51423685     iterations=    14 aa     0.464043E-01    -1.24159         1.71441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98262769     iterations=     5 aa      1.37491       -0.111752        -1.82217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81618218     iterations=    19 aa     -1.40488        -1.68272       -0.403058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24850931     iterations=     7 aa    -0.227587       -0.786741E-01    -1.06753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91606163     iterations=     7 aa      1.93124       -0.411888        -2.10995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89152158     iterations=    11 aa     -1.10930        -1.27863       -0.985689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98262769     iterations=     7 aa     -2.26694        0.912577        -1.56756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24850931     iterations=     7 aa     0.616200E-01     2.95504        0.214414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47854315     iterations=    14 aa     -1.02557         1.88143       -0.117659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63139013     iterations=    10 aa     -1.14380         1.10961       -0.115986    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60484407     iterations=    14 aa     0.857201       -0.266341        -1.70828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89619047     iterations=     7 aa    -0.811124        -1.70088       -0.822530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47854315     iterations=    10 aa      1.02159       -0.326122         1.20534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91606163     iterations=     7 aa    -0.285943        -1.63659        0.317518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47854315     iterations=     9 aa    -0.102812        -1.07509        -1.26430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51423685     iterations=     7 aa     0.657540        -1.31121         2.42449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75571805     iterations=     9 aa    -0.236271         2.56212        -1.49273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75571805     iterations=    10 aa     -1.53771        -1.67128         1.04654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19033116     iterations=    11 aa     -1.25539        -1.71043         1.62273    
guidesymopt> BEST orientation guidesym value     -20.60484407     for aa    -0.1883844498        0.9626171235         2.171975086     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3514920     RMS=    0.6729239803E-02
guidesymcheck> mean and sd:         0.4630907449        0.3502638640 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4663177075        0.3403899617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7584 E=    -120.266508095103     steps=  113 RMS= 0.57357E-02 Markov E=    -120.351491967856     t=      464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7585 E=    -120.965608730570     steps=   53 RMS= 0.67136E-02 Markov E=    -120.351491967856     t=      464.7
guidesymopt> initial guidesym value for identity orientation=    -19.81444191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44246348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93993631     iterations=    12 aa     -2.07677        0.174581         1.68657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93993631     iterations=     8 aa      1.76486       -0.138164         1.92482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05487469     iterations=    16 aa     -3.13804        -1.06196        0.202879    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45835769     iterations=    15 aa     -1.09221        -2.13592        0.486669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05487469     iterations=     9 aa    -0.263213        0.522681E-01    -2.23816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67239164     iterations=    23 aa      1.34117       -0.302514         2.89158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80436247     iterations=    13 aa      1.20779        0.739365        -2.24245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07004824     iterations=    20 aa      1.13326       -0.805172       -0.608670    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80436247     iterations=    18 aa      1.82053        -1.19432        0.877482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42959536     iterations=    19 aa     -1.68576         1.39197        0.334937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44246348     iterations=     9 aa     -1.15860        0.178867        -1.43092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25464329     iterations=    18 aa      2.29150         1.23142         1.29290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42959536     iterations=    10 aa     0.379917       -0.903745       -0.348214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85321094     iterations=    11 aa    -0.572185         1.14507       -0.191432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44246348     iterations=     9 aa     -1.12141       -0.491935E-01    -1.08228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84776605     iterations=    11 aa     0.135811         1.32062       -0.361254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84776605     iterations=    15 aa    -0.746321         1.13961        0.795472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42959536     iterations=    15 aa     -2.27206        0.433705        0.875160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65559155     iterations=     9 aa     -1.65641         1.80872       -0.685113    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45835769     iterations=     9 aa    -0.349786E-01    0.942536         1.90047    
guidesymopt> BEST orientation guidesym value     -20.45835769     for aa    -0.3497857901E-01    0.9425356168         1.900470016     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9656087     RMS=    0.6713588988E-02
guidesymcheck> mean and sd:         0.4819555970        0.3631881620 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4965821200        0.3833306628 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7586 E=    -120.664741978665     steps=   61 RMS= 0.45761E-02 Markov E=    -120.965608730570     t=      464.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7587 E=    -119.523968895732     steps=  103 RMS= 0.56921E-02 Markov E=    -120.965608730570     t=      464.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7588 E=    -120.966167114397     steps=   69 RMS= 0.73191E-02 Markov E=    -120.965608730570     t=      464.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7589 E=    -119.755335729035     steps=  142 RMS= 0.79154E-02 Markov E=    -120.966167114397     t=      465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7590 E=    -120.619327790634     steps=   61 RMS= 0.50258E-02 Markov E=    -120.966167114397     t=      465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7591 E=    -119.535598669668     steps=  120 RMS= 0.56742E-02 Markov E=    -120.966167114397     t=      465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7592 E=    -118.883853081960     steps=  146 RMS= 0.70424E-02 Markov E=    -120.966167114397     t=      465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7593 E=    -120.412619776714     steps=   84 RMS= 0.70737E-02 Markov E=    -120.966167114397     t=      465.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7594 E=    -119.494216621211     steps=  107 RMS= 0.63330E-02 Markov E=    -120.966167114397     t=      465.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7595 E=    -119.857278153365     steps=   88 RMS= 0.66201E-02 Markov E=    -120.966167114397     t=      465.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7596 E=    -119.849099752795     steps=   68 RMS= 0.66938E-02 Markov E=    -120.966167114397     t=      465.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7597 E=    -120.966633603126     steps=   69 RMS= 0.56032E-02 Markov E=    -120.966167114397     t=      465.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7598 E=    -119.960094369041     steps=  117 RMS= 0.65099E-02 Markov E=    -120.966633603126     t=      465.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7599 E=    -119.881580435674     steps=   87 RMS= 0.79480E-02 Markov E=    -120.966633603126     t=      465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7600 E=    -120.121526214946     steps=   57 RMS= 0.71472E-02 Markov E=    -120.966633603126     t=      465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7601 E=    -120.966582711176     steps=   77 RMS= 0.43600E-02 Markov E=    -120.966633603126     t=      465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7602 E=    -119.767478716152     steps=   87 RMS= 0.67299E-02 Markov E=    -120.966582711176     t=      465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7603 E=    -120.012175173823     steps=   78 RMS= 0.71877E-02 Markov E=    -120.966582711176     t=      465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7604 E=    -119.937133124075     steps=  123 RMS= 0.63524E-02 Markov E=    -120.966582711176     t=      465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7605 E=    -118.869926680764     steps=   73 RMS= 0.64784E-02 Markov E=    -120.966582711176     t=      465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7606 E=    -120.189975615630     steps=   63 RMS= 0.35384E-02 Markov E=    -120.966582711176     t=      465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7607 E=    -120.595572547212     steps=   79 RMS= 0.60241E-02 Markov E=    -120.966582711176     t=      465.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7608 E=    -120.520852403648     steps=  118 RMS= 0.60553E-02 Markov E=    -120.966582711176     t=      465.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7609 E=    -119.448760659468     steps=   85 RMS= 0.70062E-02 Markov E=    -120.966582711176     t=      466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7610 E=    -120.966149742438     steps=   84 RMS= 0.67961E-02 Markov E=    -120.966582711176     t=      466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7611 E=    -120.966184230224     steps=  112 RMS= 0.52224E-02 Markov E=    -120.966149742438     t=      466.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7612 E=    -120.571890871065     steps=   89 RMS= 0.72751E-02 Markov E=    -120.966184230224     t=      466.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7613 E=    -120.404879134809     steps=   74 RMS= 0.78479E-02 Markov E=    -120.966184230224     t=      466.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7614 E=    -120.966516202972     steps=   64 RMS= 0.47393E-02 Markov E=    -120.966184230224     t=      466.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7615 E=    -120.645905557082     steps=  152 RMS= 0.64791E-02 Markov E=    -120.966516202972     t=      466.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7616 E=    -120.696912248699     steps=  143 RMS= 0.58464E-02 Markov E=    -120.966516202972     t=      466.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7617 E=    -120.965725450940     steps=   63 RMS= 0.69659E-02 Markov E=    -120.966516202972     t=      466.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7618 E=    -119.762430324141     steps=  236 RMS= 0.58509E-02 Markov E=    -120.965725450940     t=      466.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7619 E=    -119.449049917958     steps=   91 RMS= 0.64584E-02 Markov E=    -120.965725450940     t=      466.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7620 E=    -119.553674048991     steps=  103 RMS= 0.79877E-02 Markov E=    -120.965725450940     t=      466.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7621 E=    -120.411137353675     steps=  102 RMS= 0.66909E-02 Markov E=    -120.965725450940     t=      466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7622 E=    -119.633896743730     steps=  159 RMS= 0.54122E-02 Markov E=    -120.965725450940     t=      466.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7623 E=    -120.294365033954     steps=   92 RMS= 0.73852E-02 Markov E=    -120.965725450940     t=      466.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7624 E=    -120.474718500339     steps=   65 RMS= 0.76261E-02 Markov E=    -120.965725450940     t=      467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7625 E=    -120.562888134910     steps=  228 RMS= 0.69167E-02 Markov E=    -120.965725450940     t=      467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7626 E=    -120.966063484351     steps=   63 RMS= 0.62409E-02 Markov E=    -120.965725450940     t=      467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7627 E=    -120.966116675234     steps=   54 RMS= 0.66639E-02 Markov E=    -120.966063484351     t=      467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7628 E=    -119.604145852363     steps=  103 RMS= 0.74649E-02 Markov E=    -120.966116675234     t=      467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7629 E=    -120.249122377778     steps=   72 RMS= 0.77188E-02 Markov E=    -120.966116675234     t=      467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7630 E=    -120.529138833405     steps=   72 RMS= 0.64993E-02 Markov E=    -120.966116675234     t=      467.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7631 E=    -120.493087111592     steps=   67 RMS= 0.71278E-02 Markov E=    -120.966116675234     t=      467.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7632 E=    -120.387927919725     steps=  123 RMS= 0.76820E-02 Markov E=    -120.966116675234     t=      467.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7633 E=    -120.393729975593     steps=  168 RMS= 0.75987E-02 Markov E=    -120.966116675234     t=      467.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7634 E=    -119.698944194070     steps=  165 RMS= 0.76852E-02 Markov E=    -120.966116675234     t=      467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7635 E=    -119.937484704294     steps=  111 RMS= 0.56654E-02 Markov E=    -120.966116675234     t=      467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7636 E=    -120.004543011180     steps=   62 RMS= 0.64890E-02 Markov E=    -120.966116675234     t=      467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7637 E=    -119.669648234153     steps=  113 RMS= 0.66561E-02 Markov E=    -120.966116675234     t=      467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7638 E=    -120.363412402516     steps=   77 RMS= 0.68054E-02 Markov E=    -120.966116675234     t=      467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7639 E=    -120.054866643657     steps=   63 RMS= 0.53080E-02 Markov E=    -120.966116675234     t=      467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7640 E=    -120.155467468110     steps=   71 RMS= 0.77007E-02 Markov E=    -120.966116675234     t=      467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7641 E=    -120.574497105539     steps=   80 RMS= 0.57843E-02 Markov E=    -120.966116675234     t=      467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7642 E=    -120.292232947312     steps=   71 RMS= 0.64937E-02 Markov E=    -120.966116675234     t=      467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7643 E=    -120.224948136461     steps=   84 RMS= 0.52599E-02 Markov E=    -120.966116675234     t=      468.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7644 E=    -120.966227305450     steps=   73 RMS= 0.59870E-02 Markov E=    -120.966116675234     t=      468.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7645 E=    -120.197483152841     steps=  129 RMS= 0.63180E-02 Markov E=    -120.966227305450     t=      468.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7646 E=    -120.966594882480     steps=  110 RMS= 0.51381E-02 Markov E=    -120.966227305450     t=      468.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7647 E=    -120.712391740955     steps=   64 RMS= 0.75579E-02 Markov E=    -120.966594882480     t=      468.2
guidesymopt> initial guidesym value for identity orientation=    -19.71331605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18974186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36919505     iterations=    15 aa    -0.179545E-01     1.04416        -1.37347    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36919505     iterations=    20 aa    -0.867613        0.439281        0.619224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17989958     iterations=     9 aa      1.37905         2.54749        0.368845E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98470039     iterations=    13 aa     -1.54689       -0.562038E-01    0.995686E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08443643     iterations=    13 aa      1.68202         1.40847       -0.209939E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17989958     iterations=    26 aa     0.144221E-01   -0.263840         1.30102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85963626     iterations=    14 aa     0.303499         1.79180         1.86013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85446749     iterations=     9 aa     -1.36040        -1.26427        0.286521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36420221     iterations=     7 aa     -2.45433        0.649904       -0.761193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91801964     iterations=    26 aa     -2.30480        0.537645         2.45608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08443643     iterations=    14 aa      1.67919        -2.32981        -1.46685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79481408     iterations=    13 aa    -0.893332        0.677877         1.21955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78565069     iterations=     5 aa     -2.12092        -1.17366        0.605966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36420221     iterations=    12 aa    -0.244841E-01    0.894059         1.89594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36420221     iterations=     7 aa     0.409328        0.663431        0.805067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85963626     iterations=    12 aa     -1.62055        0.627713       -0.856444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85963626     iterations=    10 aa     -1.54262       -0.645733        0.294201    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.36919505     iterations=    10 aa      2.37053        0.617487         1.10599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78565069     iterations=     6 aa     -2.25094        0.653109       -0.157040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95250010     iterations=    12 aa     0.730097E-01   -0.220277        -1.16299    
guidesymopt> BEST orientation guidesym value     -20.36919505     for aa      2.370532392        0.6174871906         1.105989641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7123917     RMS=    0.7557905062E-02
guidesymcheck> mean and sd:         0.4753721948        0.3490659870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4954957120        0.4320594319 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7980129982        2.3059343990       -3.6473968038
      45        2.3107495337        3.3232301135       -3.5653089448
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7648 E=     -119.8419367420 steps=   60 RMS= 0.72995E-02                               t=      468.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7649 E=     -120.2146519792 steps=   90 RMS= 0.79091E-02                               t=      468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7650 E=    -119.252024241403     steps=  161 RMS= 0.68155E-02 Markov E=    -120.712391740955     t=      468.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7651 E=    -121.389344254882     steps=   86 RMS= 0.67853E-02 Markov E=    -120.712391740955     t=      468.5
guidesymopt> initial guidesym value for identity orientation=    -19.60057191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30054266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30054266     iterations=    13 aa      2.33151       -0.234967        0.773215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24084948     iterations=     9 aa    -0.755725        -1.11569        -1.90764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10864013     iterations=    19 aa      1.33549        -1.68673       -0.378288    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37688089     iterations=    10 aa     0.319235        0.800016         1.07804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10498247     iterations=     9 aa      1.15370         1.21089         1.73884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87648400     iterations=    10 aa     -2.30246       -0.293315        -1.09566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62238483     iterations=    16 aa      1.38674        -1.36701        0.638250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30054266     iterations=    16 aa     -1.20880        -2.27555        -1.20160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92165858     iterations=     9 aa      1.05746        -3.09777       -0.219497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79280051     iterations=    14 aa    -0.383129        -1.96721       -0.991580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79280051     iterations=     6 aa    -0.547592        -1.95996        -1.09199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30054266     iterations=    16 aa      1.86117         2.26949         1.43789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10498247     iterations=    12 aa      1.16501         1.18982         1.71858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30054266     iterations=    17 aa    -0.989352        0.117966         1.31433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33310490     iterations=    14 aa    -0.547966E-01    -1.26982         1.54263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80828458     iterations=     7 aa     0.452221       -0.216005         2.24352    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49326336     iterations=    15 aa      1.18768        0.362224         2.25058    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49326336     iterations=    13 aa      1.77400         1.93496        -1.34322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73569987     iterations=     8 aa     -1.61532       -0.886508        -2.06392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33310490     iterations=    32 aa      1.65414        -2.04251        -1.66309    
guidesymopt> BEST orientation guidesym value     -20.49326336     for aa      1.187675463        0.3622242607         2.250583057     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3893443     RMS=    0.6785346851E-02
guidesymcheck> mean and sd:         0.4670267078        0.3811045578 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6130108791        1.6130108791       -3.4187740864
      11        1.9573217203        1.9573217203       -3.6071490271
guidesymcheck> suggest replacing atom       11 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7652 E=     -119.8976130386 steps=   52 RMS= 0.67508E-02                               t=      468.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7653 E=     -120.2640840833 steps=  114 RMS= 0.70985E-02                               t=      468.6
guidesymcheck> mean and sd:         0.4639130416        0.3465307340 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7654 E=    -120.402774076235     steps=  109 RMS= 0.75465E-02 Markov E=    -121.389344254882     t=      468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7655 E=    -120.677432511005     steps=  107 RMS= 0.70614E-02 Markov E=    -121.389344254882     t=      468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7656 E=    -119.436234805816     steps=  106 RMS= 0.76372E-02 Markov E=    -121.389344254882     t=      468.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7657 E=    -119.564605709016     steps=  234 RMS= 0.79436E-02 Markov E=    -121.389344254882     t=      468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7658 E=    -120.100531882522     steps=   64 RMS= 0.75955E-02 Markov E=    -121.389344254882     t=      468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7659 E=    -120.135715045232     steps=   82 RMS= 0.69083E-02 Markov E=    -121.389344254882     t=      469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7660 E=    -120.260719812287     steps=   74 RMS= 0.73915E-02 Markov E=    -121.389344254882     t=      469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7661 E=    -119.850296007143     steps=   65 RMS= 0.76497E-02 Markov E=    -121.389344254882     t=      469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7662 E=    -120.689739693872     steps=   96 RMS= 0.71970E-02 Markov E=    -121.389344254882     t=      469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7663 E=    -120.890040433383     steps=  100 RMS= 0.63535E-02 Markov E=    -121.389344254882     t=      469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7664 E=    -121.389008416469     steps=   58 RMS= 0.78718E-02 Markov E=    -121.389344254882     t=      469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7665 E=    -121.389620868478     steps=  109 RMS= 0.65316E-02 Markov E=    -121.389008416469     t=      469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7666 E=    -121.389618578206     steps=   50 RMS= 0.72989E-02 Markov E=    -121.389620868478     t=      469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7667 E=    -121.390077722462     steps=   56 RMS= 0.68622E-02 Markov E=    -121.389618578206     t=      469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7668 E=    -120.748653442267     steps=   63 RMS= 0.75431E-02 Markov E=    -121.390077722462     t=      469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7669 E=    -121.051875410041     steps=   94 RMS= 0.61107E-02 Markov E=    -121.390077722462     t=      469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7670 E=    -121.313897601965     steps=  113 RMS= 0.67720E-02 Markov E=    -121.390077722462     t=      469.5
guidesymopt> initial guidesym value for identity orientation=    -19.98057015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70508895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15546367     iterations=     8 aa     0.720081        -2.95054       -0.104876    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70508895     iterations=    21 aa    -0.551835        0.810568       -0.194035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06590126     iterations=    19 aa     -1.34558         1.17805        -1.09546    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70508895     iterations=    20 aa    -0.410296        -2.30688       -0.961426    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91477213     iterations=    14 aa     -1.57934         1.53700        0.142329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30561973     iterations=    12 aa      1.23979       -0.596565       -0.430273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93330908     iterations=     9 aa     -1.26399        -1.57309        0.826880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95843771     iterations=    10 aa    -0.582857         1.62019        -1.03668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64964676     iterations=     6 aa    -0.965142       -0.604777       -0.148661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88465419     iterations=    18 aa    -0.415331       -0.251794        0.430610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95240795     iterations=    11 aa     0.726376         2.34459        0.272581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81304137     iterations=     7 aa     0.850040       -0.430015E-01    0.102983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70508895     iterations=    10 aa      1.24873        -1.76794       -0.101751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30561973     iterations=    10 aa      1.29101        0.672444         1.11777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38436518     iterations=    12 aa    -0.937512E-01    -1.94412       -0.889214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64964676     iterations=    13 aa     0.395711        -1.37470         2.09148    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91477213     iterations=    16 aa      1.13518        0.334878         2.15570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07152202     iterations=     9 aa    -0.974875        -1.57808        0.637892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09505310     iterations=     9 aa    -0.152698        0.297048       -0.100684    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91477213     iterations=    11 aa    -0.143296         2.27996       -0.664955    
guidesymopt> BEST orientation guidesym value     -20.91477213     for aa    -0.1432957193         2.279955843       -0.6649545921     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3138976     RMS=    0.6772010528E-02
guidesymcheck> mean and sd:         0.4470315595        0.5208801788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.6475696962        3.6475696962       -3.7524201965
guidesymcheck> mean and sd:         0.4121010127        0.3741940030 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.8631332138        3.6077122289       -3.6495942968
      45        1.9372148182        2.0529375382       -3.6968914086
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7671 E=     -120.9096315801 steps=   58 RMS= 0.72599E-02                               t=      469.6
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7672 E=     -120.8587566594 steps=  101 RMS= 0.70040E-02                               t=      469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7673 E=    -121.341148469510     steps=   88 RMS= 0.64693E-02 Markov E=    -121.313897601965     t=      469.7
guidesymopt> initial guidesym value for identity orientation=    -20.24391681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49014831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24364069     iterations=    12 aa      1.80375        0.832875        -1.75801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18614868     iterations=    14 aa     0.733664        0.446014        0.338889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02388254     iterations=    13 aa     0.318944        -1.19807        0.827473    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55794911     iterations=    10 aa     0.855318        0.332167       -0.982061    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87732040     iterations=    15 aa     0.850411       -0.501454        0.575656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49014831     iterations=    12 aa     -3.06038       -0.783186        -1.64007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52692262     iterations=    14 aa     -1.39002         2.17899         1.58979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29432363     iterations=    18 aa    -0.876963E-01   -0.585507E-02     1.47806    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87732040     iterations=    11 aa    -0.219328E-01    -1.06130        -1.36267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24364069     iterations=    14 aa      1.93384       -0.304182         2.01668    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55794911     iterations=    14 aa     -1.94950        -1.20125       -0.363358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92865576     iterations=     8 aa      1.53244       -0.372252        0.459873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24364069     iterations=    11 aa     -1.32151        -1.10015        -1.47862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84092798     iterations=    12 aa    -0.114584         2.93179        0.610074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80072838     iterations=    12 aa      1.31433        -2.11672        -1.06255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13532597     iterations=    14 aa     -1.31779        0.895081        -1.23221    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54168579     iterations=    16 aa    -0.898738        0.283189        0.809263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40943416     iterations=    10 aa     0.395150         1.66806       -0.998213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45138522     iterations=    10 aa    -0.298099       -0.963509        0.754536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24364069     iterations=    21 aa      1.04528        -1.21561         1.00929    
guidesymopt> BEST orientation guidesym value     -20.87732040     for aa     0.8504112783       -0.5014540010        0.5756562465     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3411485     RMS=    0.6469329482E-02
guidesymcheck> mean and sd:         0.4420351506        0.3737915181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7301001547        1.7301001547       -3.5581529418
guidesymcheck> mean and sd:         0.4424239028        0.4354647996 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        2.2216249686        3.9517251234       -3.5581529418
      63        2.4826086721        3.0797599288       -3.7800226208
guidesymcheck> suggest replacing atom       63 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7674 E=     -121.3425659482 steps=   78 RMS= 0.35232E-02                               t=      469.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7675 E=     -121.3418461388 steps=   36 RMS= 0.68968E-02                               t=      469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7676 E=    -120.655444555091     steps=   69 RMS= 0.71597E-02 Markov E=    -121.341148469510     t=      469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7677 E=    -121.247981357391     steps=   98 RMS= 0.51333E-02 Markov E=    -121.341148469510     t=      469.9
guidesymopt> initial guidesym value for identity orientation=    -20.23873475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67172087    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67172087     iterations=    14 aa     0.457699         1.08934        -2.21363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13152764     iterations=     7 aa     -1.11635        0.857456       -0.879507E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67172087     iterations=    15 aa     0.809984         1.05731        -2.64821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16658673     iterations=    11 aa      1.64829        -1.11953         2.30634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22506470     iterations=     7 aa     0.912545       -0.284447        -1.29581    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90490667     iterations=    16 aa     -2.38481       -0.454817         1.08661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30065263     iterations=    12 aa     0.809000E-01    0.103607        -2.73222    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90490667     iterations=     9 aa    -0.474487        -1.08904        -2.06746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32187848     iterations=     9 aa     -1.32222         1.32773       -0.891972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30065263     iterations=    26 aa    -0.482613         3.18431        0.798524E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67172087     iterations=    23 aa     -1.02346        -2.35569        -1.21054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48845031     iterations=    13 aa    -0.349525       -0.925094        0.607328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06263902     iterations=     7 aa      1.29382        -1.43121       -0.882051    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90490667     iterations=     7 aa     -2.37679       -0.277018         1.02158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49230568     iterations=    23 aa     0.586683        0.672825        0.359390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63537606     iterations=     7 aa     -1.55852        0.631832         1.23583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32187848     iterations=    10 aa    -0.904543E-01    -1.87270        -2.30474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19212314     iterations=     5 aa     -1.00398        -1.60603         1.41192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64583101     iterations=    15 aa      2.12787        0.819984E-01   -0.770382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22506470     iterations=     9 aa     -1.98628        -1.07696        0.108974    
guidesymopt> BEST orientation guidesym value     -20.90490667     for aa     -2.384812649       -0.4548169178         1.086614252     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2479814     RMS=    0.5133274149E-02
guidesymcheck> mean and sd:         0.4493755783        0.4434036005 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.8826621537        1.8826621537       -3.3981889673
      63        2.8011089392        2.8011089392       -3.7811118361
guidesymcheck> suggest replacing atom       63 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7678 E=     -121.2485012071 steps=   52 RMS= 0.58240E-02                               t=      470.0
guidesymcheck> suggest replacing atom       11 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7679 E=     -120.8584549379 steps=   54 RMS= 0.64290E-02                               t=      470.0
guidesymcheck> mean and sd:         0.4465647951        0.3754718699 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5858407727        2.4855995894       -3.5480957153
      11        1.6048875941        3.4875497478       -3.1497122594
guidesymcheck> suggest replacing atom       11 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7680 E=     -119.4830183745 steps=   46 RMS= 0.75341E-02                               t=      470.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7681 E=     -120.2475238707 steps=   63 RMS= 0.41693E-02                               t=      470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7682 E=    -119.862281828078     steps=   99 RMS= 0.68482E-02 Markov E=    -121.247981357391     t=      470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7683 E=    -121.248067254065     steps=   62 RMS= 0.72344E-02 Markov E=    -121.247981357391     t=      470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7684 E=    -120.181579705399     steps=   87 RMS= 0.60151E-02 Markov E=    -121.248067254065     t=      470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7685 E=    -120.627900195014     steps=  100 RMS= 0.58969E-02 Markov E=    -121.248067254065     t=      470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7686 E=    -120.014248211583     steps=   75 RMS= 0.63851E-02 Markov E=    -121.248067254065     t=      470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7687 E=    -119.957619794506     steps=   71 RMS= 0.79699E-02 Markov E=    -121.248067254065     t=      470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7688 E=    -119.543153274443     steps=  128 RMS= 0.67419E-02 Markov E=    -121.248067254065     t=      470.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7689 E=    -120.902470845722     steps=   95 RMS= 0.72094E-02 Markov E=    -121.248067254065     t=      470.5
guidesymopt> initial guidesym value for identity orientation=    -20.24681014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67824940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06158653     iterations=    12 aa      1.99835        -1.76658       -0.351307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59724608     iterations=    10 aa    -0.802504E-01    -2.30084        0.863172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39638330     iterations=    10 aa      1.11933         1.38319        0.996601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43633767     iterations=     8 aa     -1.80399        -1.02218       -0.840161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39638330     iterations=    10 aa     -1.24149         1.11234        -1.50586    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67824940     iterations=     9 aa    -0.853787        0.508986        0.556759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55475181     iterations=    12 aa      1.92879         1.02167       -0.397701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16305131     iterations=    12 aa    -0.848180        -1.94114         1.20497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39638330     iterations=    21 aa    -0.647266E-01    -2.60937        -2.27972    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67824940     iterations=    20 aa    -0.468672        0.870169       -0.433043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38773134     iterations=    11 aa     -1.68847        0.601632         1.22428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31961502     iterations=    11 aa     0.241298        0.924515E-01     1.99456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55475181     iterations=    10 aa      2.22847        0.368446       -0.752947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55475181     iterations=    13 aa     -1.12060        0.821422E-01    -1.64607    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55475181     iterations=     9 aa      2.21581        -1.43440        -1.39949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38057898     iterations=    11 aa     0.508251         1.54880       -0.593219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09235179     iterations=     8 aa    -0.998441       -0.773666         1.79694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45382162     iterations=    12 aa     0.710463        0.755593         2.35344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01999824     iterations=     7 aa    -0.622913        -1.15370         1.69495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55475181     iterations=    16 aa     0.898280E-01     2.26623        0.783330    
guidesymopt> BEST orientation guidesym value     -20.67824940     for aa    -0.8537866372        0.5089860558        0.5567593933     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9024708     RMS=    0.7209371063E-02
guidesymcheck> mean and sd:         0.4660180924        0.3100109682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8753690245        1.8753690245       -3.5547331573
guidesymcheck> mean and sd:         0.4648703519        0.3273883584 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1120524348        2.5602166604       -3.7719281267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7690 E=    -119.743508217419     steps=  150 RMS= 0.71832E-02 Markov E=    -120.902470845722     t=      470.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7691 E=    -119.820386263055     steps=   91 RMS= 0.61416E-02 Markov E=    -120.902470845722     t=      470.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7692 E=    -120.798872798586     steps=   88 RMS= 0.74855E-02 Markov E=    -120.902470845722     t=      470.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7693 E=    -120.414080982602     steps=   70 RMS= 0.67499E-02 Markov E=    -120.902470845722     t=      470.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7694 E=    -120.870307753508     steps=   68 RMS= 0.68363E-02 Markov E=    -120.902470845722     t=      470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7695 E=    -120.687965469537     steps=   66 RMS= 0.53606E-02 Markov E=    -120.902470845722     t=      470.8
guidesymopt> initial guidesym value for identity orientation=    -20.30902470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95885710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46585382     iterations=    10 aa     -2.30212       -0.377009         2.26591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49411241     iterations=     5 aa    -0.208762         2.08674        0.783001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64508264     iterations=     9 aa    -0.928720         2.31170         1.18151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41664190     iterations=    13 aa    -0.860218        0.988964         1.00428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50133932     iterations=    11 aa      2.49233         1.72473        0.754998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64508264     iterations=    11 aa      1.79643         1.25284       -0.225807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58268952     iterations=    12 aa      1.52250         1.87539       -0.993593E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56333604     iterations=    25 aa     0.157287       -0.179594        -1.20695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52985630     iterations=    12 aa     0.226557         2.15089        0.986585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43961956     iterations=    10 aa     0.266449         1.12905        0.306312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41193185     iterations=     6 aa    -0.807729        -2.14355         1.83956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52985630     iterations=     9 aa     0.220733         2.15259        0.989716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53679277     iterations=     8 aa      2.38705        -1.00738        0.648727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62579299     iterations=    12 aa     -2.27579        -1.06451        0.823524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44693284     iterations=     8 aa     0.236608       -0.970184         1.22430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73557194     iterations=    11 aa     0.994364        -1.09264        -2.77187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78628128     iterations=     8 aa     -2.35670       -0.743166E-01    0.956052    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95885710     iterations=    14 aa     0.766802E-01    -2.27680       -0.811913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13380778     iterations=     9 aa    -0.832971         1.78638         1.92644    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22272991     iterations=     8 aa      1.75572        0.570668         1.36595    
guidesymopt> BEST orientation guidesym value     -20.95885710     for aa    -0.9132059696E-01     1.054298805        -1.229049334     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6879655     RMS=    0.5360616911E-02
guidesymcheck> mean and sd:         0.4395186293        0.3042153269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4421780566        1.4421780566       -3.6359618332
guidesymcheck> mean and sd:         0.4260560391        0.3017687704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7641166213        2.1044687500       -3.7439424980
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7696 E=    -120.153358379287     steps=   95 RMS= 0.58770E-02 Markov E=    -120.687965469537     t=      470.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7697 E=    -119.785941535773     steps=   66 RMS= 0.76871E-02 Markov E=    -120.687965469537     t=      470.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7698 E=    -119.328471237154     steps=  168 RMS= 0.70576E-02 Markov E=    -120.687965469537     t=      471.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7699 E=    -120.539278680201     steps=   89 RMS= 0.73661E-02 Markov E=    -120.687965469537     t=      471.1
guidesymopt> initial guidesym value for identity orientation=    -20.21492390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87222892    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87222892     iterations=    19 aa    -0.313728        0.923741       -0.853143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22484655     iterations=    14 aa    -0.204599E-01    -1.45549        0.793648    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87222892     iterations=    10 aa    -0.739229        0.588755        0.200623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45527348     iterations=    16 aa    -0.488180        -2.27206        0.743459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32558141     iterations=     7 aa      1.05467        -1.44401         1.25715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36417263     iterations=     6 aa     -2.13314       -0.415266        -1.21095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45527348     iterations=    17 aa     -1.35710        -1.76754        0.276908    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87222892     iterations=    10 aa    -0.307707        -2.37381       -0.970321    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46818618     iterations=     9 aa     -1.53245        -1.18462        0.868225E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28781252     iterations=     7 aa    -0.658077E-02     1.63238        -2.27102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55260065     iterations=     8 aa     -1.51497        0.493457       -0.706188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47887431     iterations=    13 aa     -2.02289        0.539738        0.556137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39331916     iterations=     7 aa     -1.20981        0.339788        -1.79145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12569372     iterations=    12 aa     0.614305E-01    -1.12820       -0.697841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28781252     iterations=    12 aa     0.180992         1.70728        -2.43021    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87222892     iterations=    13 aa      1.56737        -1.54139        0.450559E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40940953     iterations=    20 aa      2.07488        0.952405       -0.390756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46818618     iterations=     7 aa     -1.31783        -1.42903        0.231793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12569372     iterations=     7 aa    -0.581522         1.95884       -0.195413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37462103     iterations=    14 aa    -0.988853         1.67856        0.887235    
guidesymopt> BEST orientation guidesym value     -20.87222892     for aa      1.567370424        -1.541387109        0.4505590513E-02 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5392787     RMS=    0.7366082668E-02
guidesymcheck> mean and sd:         0.4085866137        0.2594510102 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4490071102        0.3215027767 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7700 E=    -119.520385472130     steps=  171 RMS= 0.57698E-02 Markov E=    -120.539278680201     t=      471.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7701 E=    -119.497338749032     steps=  161 RMS= 0.60098E-02 Markov E=    -120.539278680201     t=      471.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7702 E=    -120.344432558894     steps=   82 RMS= 0.64412E-02 Markov E=    -120.539278680201     t=      471.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7703 E=    -120.178039225755     steps=  136 RMS= 0.79111E-02 Markov E=    -120.539278680201     t=      471.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7704 E=    -120.042554661346     steps=   83 RMS= 0.70857E-02 Markov E=    -120.539278680201     t=      471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7705 E=    -119.762224123208     steps=   78 RMS= 0.60909E-02 Markov E=    -120.539278680201     t=      471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7706 E=    -119.987811677166     steps=   98 RMS= 0.74459E-02 Markov E=    -120.539278680201     t=      471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7707 E=    -119.788356046479     steps=  165 RMS= 0.66206E-02 Markov E=    -120.539278680201     t=      471.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7708 E=    -119.128533778782     steps=   81 RMS= 0.62748E-02 Markov E=    -120.539278680201     t=      471.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7709 E=    -119.964766332787     steps=  109 RMS= 0.63620E-02 Markov E=    -120.539278680201     t=      471.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7710 E=    -120.202736359039     steps=   99 RMS= 0.63006E-02 Markov E=    -120.539278680201     t=      471.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7711 E=    -120.281425822980     steps=  119 RMS= 0.79738E-02 Markov E=    -120.539278680201     t=      471.9
guidesymopt> initial guidesym value for identity orientation=    -20.46289829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22475471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88634623     iterations=    16 aa     0.528961        -1.01139       -0.617844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88634623     iterations=    18 aa      1.26471        0.305775         1.72189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88634623     iterations=    17 aa     -1.65597         1.16511        0.163758    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22475471     iterations=    12 aa      2.32759        0.941646         1.17523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88634623     iterations=    21 aa     0.621235       -0.945237       -0.440724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84734773     iterations=    19 aa    -0.329188        -2.27699        0.804440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35471255     iterations=    11 aa    -0.757575        0.671512        -2.00129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35471255     iterations=     9 aa    -0.575560       -0.654284        0.937650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88634623     iterations=    12 aa     0.366224        -1.10694       -0.905418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74801347     iterations=    18 aa      1.55771        -2.47686        -1.51791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98303499     iterations=    10 aa    -0.342697        -1.93211         1.68293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88634623     iterations=     8 aa    -0.172913        -1.28264        -1.69272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88634623     iterations=    15 aa     0.594564         2.23280        -1.28442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74801347     iterations=     7 aa     -1.08255        0.162345        -1.59975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84734773     iterations=    14 aa    -0.129887         1.12085         1.80359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91447212     iterations=     9 aa     0.514694         1.34912         2.25697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63779780     iterations=    10 aa     -2.45337         1.28219         1.68952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77255757     iterations=     7 aa      1.18049        -1.06517         1.88595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88634623     iterations=    13 aa      1.32208         2.12892        -1.54498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91061074     iterations=    11 aa     -2.46016        -1.65550        0.251911    
guidesymopt> BEST orientation guidesym value     -21.22475471     for aa      2.327594810        0.9416461148         1.175229467     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2814258     RMS=    0.7973799799E-02
guidesymcheck> mean and sd:         0.4285828369        0.2643041642 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4214241731        0.2729874513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7712 E=    -120.011812328528     steps=  110 RMS= 0.74158E-02 Markov E=    -120.281425822980     t=      472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7713 E=    -119.383351581508     steps=   89 RMS= 0.75651E-02 Markov E=    -120.281425822980     t=      472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7714 E=    -119.675834526158     steps=   98 RMS= 0.63928E-02 Markov E=    -120.281425822980     t=      472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7715 E=    -118.572442562753     steps=   94 RMS= 0.61956E-02 Markov E=    -120.281425822980     t=      472.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7716 E=    -119.784129518926     steps=   61 RMS= 0.72656E-02 Markov E=    -120.281425822980     t=      472.2
guidesymopt> initial guidesym value for identity orientation=    -20.28198512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99695330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59380272     iterations=    12 aa    -0.291131        -1.93791         1.75981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47212686     iterations=    11 aa      2.52635        -2.22228        0.198110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45058984     iterations=    14 aa    -0.735806        -1.09313       -0.715663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31613018     iterations=     5 aa     -1.61074        -1.53711        -1.85913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45058984     iterations=     9 aa    -0.152711        -1.27556        0.946446E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51017740     iterations=    10 aa    -0.801967       -0.645919        0.400883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47212686     iterations=    17 aa      3.38754        0.518746E-01   -0.114384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46171915     iterations=     9 aa    -0.216103        -1.55941       -0.227375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10367077     iterations=    10 aa    -0.745755E-01     1.80595         1.28996    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99695330     iterations=    13 aa     -1.11196       -0.314733         1.93992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63228350     iterations=     6 aa     -1.94866        -1.56172         1.50939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59380272     iterations=    15 aa      1.43438       -0.829301        -1.16667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47212686     iterations=    13 aa     -1.57449        -2.60494        0.376675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63228350     iterations=    18 aa     0.249729         2.26142        -1.18361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27139136     iterations=     8 aa     -2.09743       -0.247253         1.95085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34543923     iterations=    17 aa     -2.15758         2.40605        0.833628E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59380272     iterations=    15 aa      1.50784        0.280799       -0.591866E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63228350     iterations=    11 aa    -0.418325        -1.32364        -2.08819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70221877     iterations=    10 aa     0.193491        -1.11631         1.81026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59380272     iterations=    14 aa     0.598508         1.66141         1.54618    
guidesymopt> BEST orientation guidesym value     -20.99695330     for aa     0.6461150479         1.098307638        -2.359688315     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7841295     RMS=    0.7265619458E-02
guidesymcheck> mean and sd:         0.4218019265        0.2943942488 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4324374974        0.3052681805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3849877024        1.9533721796       -3.2350209216
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7717 E=    -119.593704420309     steps=   83 RMS= 0.70187E-02 Markov E=    -119.784129518926     t=      472.3
guidesymopt> initial guidesym value for identity orientation=    -20.08862343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63616697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25881334     iterations=     8 aa     0.190894        -1.52478        0.958795E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96524700     iterations=    10 aa    -0.574830        0.723763        -1.99909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31868940     iterations=     7 aa     -2.47416        0.688296        -1.31097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31406470     iterations=     7 aa     0.256249       -0.142829       -0.531895    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64523172     iterations=     9 aa      2.35701       -0.802624        -1.12247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30057094     iterations=     8 aa    -0.131355         1.96346         2.01534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30057094     iterations=     9 aa     -1.14163        -1.23752        0.815279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30057094     iterations=    10 aa    -0.476661        -1.80504         1.51475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26606738     iterations=    13 aa     -1.93215       -0.421714       -0.592435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13757703     iterations=     9 aa     0.240316E-01    0.122450        -2.71171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17260740     iterations=    16 aa     -1.77895       -0.110428        -2.13456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63616697     iterations=    12 aa      1.13296       -0.318931        0.713423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50375984     iterations=    14 aa     0.811013       -0.528588        0.382593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03773149     iterations=    15 aa     0.144965         2.48107       -0.302689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17446325     iterations=     8 aa      1.81282        0.611482E-01   -0.207334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63616697     iterations=    13 aa     -1.67844         1.07989        0.136063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25881334     iterations=     8 aa      1.26113        -1.10201         1.22994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02121728     iterations=    13 aa     0.762422E-01    -2.11958        -1.95283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25365142     iterations=    12 aa     -1.18136        -2.68762       -0.303389E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01589274     iterations=    10 aa    -0.336332       -0.205206        -1.82567    
guidesymopt> BEST orientation guidesym value     -20.64523172     for aa      2.357014667       -0.8026235056        -1.122473962     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5937044     RMS=    0.7018659314E-02
guidesymcheck> mean and sd:         0.4356951171        0.2917969688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453447773        0.2994746461 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7718 E=    -119.036547215283     steps=   91 RMS= 0.79097E-02 Markov E=    -119.593704420309     t=      472.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7719 E=    -120.132476241367     steps=  191 RMS= 0.68882E-02 Markov E=    -119.593704420309     t=      472.5
guidesymopt> initial guidesym value for identity orientation=    -20.13779068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97063137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67846260     iterations=    10 aa     -2.32814       -0.694442       -0.532860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11460991     iterations=    11 aa     -1.34297        -1.66159        -1.68946    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97063137     iterations=    11 aa     0.118378        -1.08463         1.69324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82923868     iterations=    14 aa     0.402347         2.34300       -0.981047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18534626     iterations=     9 aa     0.998458        -2.86933       -0.133189    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82923868     iterations=    11 aa      1.11753        0.672591         2.45490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97627646     iterations=    14 aa    -0.966856         1.55939        -1.29950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97627646     iterations=     7 aa    -0.881443         1.64139        -1.38494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13321560     iterations=    11 aa     0.625066         1.58653       -0.229512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18534626     iterations=    21 aa      1.92403         2.45032        0.205860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07439342     iterations=     6 aa     -2.64736       -0.266516        0.167879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39895781     iterations=    17 aa      1.42246        -2.01836         1.12376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59347346     iterations=    15 aa     -1.05186        0.153042         1.28483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59347346     iterations=    10 aa      2.19921       -0.479343        0.713582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39895781     iterations=    16 aa      1.03070        0.265598        -1.54927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59347346     iterations=    17 aa      2.17635       -0.540623        0.682706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59347346     iterations=     8 aa      1.92975        -1.03037        0.410285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07439342     iterations=    13 aa     0.489431       -0.492412E-01    0.105003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82923868     iterations=    23 aa     -1.56344        -2.61185         1.51964    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53470640     iterations=    12 aa      2.01144        -1.96571         1.53172    
guidesymopt> BEST orientation guidesym value     -20.97063137     for aa      2.348425789       -0.6283472507        -1.063493309     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1324762     RMS=    0.6888154081E-02
guidesymcheck> mean and sd:         0.4305092920        0.3345139516 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.4618687551        1.4618687551       -3.3482579673
      38        1.6530447282        1.6530447282       -3.7427313729
guidesymcheck> suggest replacing atom       38 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7720 E=     -119.3536848285 steps=   79 RMS= 0.74640E-02                               t=      472.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7721 E=     -118.7923726875 steps=   43 RMS= 0.71355E-02                               t=      472.6
guidesymcheck> mean and sd:         0.4316188731        0.3618815898 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6287263340        1.6455019889       -2.9101957885
      26        1.9917166992        2.3661395728       -3.4929706104
guidesymcheck> suggest replacing atom       26 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7722 E=     -119.8408386154 steps=  106 RMS= 0.65568E-02                               t=      472.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7723 E=     -119.2302201209 steps=   80 RMS= 0.77092E-02                               t=      472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7724 E=    -119.587962362380     steps=  161 RMS= 0.46132E-02 Markov E=    -120.132476241367     t=      472.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7725 E=    -120.132742694466     steps=   55 RMS= 0.76282E-02 Markov E=    -120.132476241367     t=      472.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7726 E=    -120.132968980857     steps=   59 RMS= 0.53950E-02 Markov E=    -120.132742694466     t=      472.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7727 E=    -119.748728703898     steps=   70 RMS= 0.65010E-02 Markov E=    -120.132968980857     t=      472.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7728 E=    -120.273556036148     steps=   69 RMS= 0.71687E-02 Markov E=    -120.132968980857     t=      473.0
guidesymopt> initial guidesym value for identity orientation=    -20.14394553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31350638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14500190     iterations=    10 aa      2.64755         1.30194       -0.305461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52291257     iterations=    10 aa     0.379367        0.996009        0.979937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31350638     iterations=    17 aa     -2.06435         1.93026         1.46248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96477573     iterations=    10 aa     -1.69067       -0.626463         1.37308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49167239     iterations=    14 aa      1.03756        -2.43156        0.954051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49167239     iterations=    19 aa      2.96533        -1.13402         1.20172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60956786     iterations=    18 aa     -1.05624       -0.537513         2.22738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27842009     iterations=    11 aa    -0.119885        -1.56992       -0.173594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49167239     iterations=    14 aa    -0.337620        0.865196         2.03892    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31350638     iterations=    20 aa     0.348070        -1.10875         1.99963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87831950     iterations=    14 aa     -1.86388        -2.13728         1.55260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15798724     iterations=     7 aa      1.89202         1.37502        -1.70838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49167239     iterations=     7 aa      2.29728        -1.83474         1.18173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27842009     iterations=    15 aa     0.300938         1.55182       -0.354480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25273357     iterations=    11 aa     0.612587        -1.98347         2.06039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09095523     iterations=     7 aa     -1.72740       -0.212152       -0.317405E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33904165     iterations=     9 aa     -1.95733        -2.31581       -0.233728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52291257     iterations=    11 aa      1.04911       -0.914536        -2.44919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19491546     iterations=    14 aa      1.17565        -2.25956       -0.338321E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52291257     iterations=    10 aa     0.152968        -2.34040         1.07920    
guidesymopt> BEST orientation guidesym value     -21.31350638     for aa     -2.064346529         1.930255206         1.462483566     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2735560     RMS=    0.7168684423E-02
guidesymcheck> mean and sd:         0.4000535900        0.3042088422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4444085887        1.4444085887       -3.5262112915
guidesymcheck> mean and sd:         0.4088836879        0.3052757555 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.3677200797        1.3794319806       -3.7731542864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7729 E=    -120.211550480428     steps=  106 RMS= 0.46358E-02 Markov E=    -120.273556036148     t=      473.1
guidesymopt> initial guidesym value for identity orientation=    -20.34829473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05568098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29669894     iterations=     7 aa    -0.655082         1.62334         1.38027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08999000     iterations=    12 aa     0.145026E-01    -1.09510         1.46115    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08999000     iterations=    11 aa     0.729346E-01    -1.10826         1.55478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05568098     iterations=    12 aa      1.19730        0.401187         2.01575    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60128339     iterations=    10 aa     -1.12891       -0.128098         1.12472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22120436     iterations=     7 aa     -2.03726         1.78706        0.676800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37022324     iterations=    13 aa    -0.264616         1.50951        0.330513    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08999000     iterations=    14 aa     0.821726        -1.11090         2.53591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28122434     iterations=     7 aa     0.315667        -1.58086        -2.41179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23566811     iterations=     9 aa     0.136640        0.597685        -1.42082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35307783     iterations=    28 aa      1.18770        -1.18995       -0.174520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29669894     iterations=     7 aa    -0.867999         1.58458         1.54720    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08999000     iterations=    15 aa    -0.842694         1.58172        -3.18334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37873370     iterations=     8 aa      2.69857        -1.18965        0.392180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47664708     iterations=     9 aa    -0.508017        0.828199         2.12184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37487490     iterations=     9 aa     -1.24005        0.596080        0.315352E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38600423     iterations=     7 aa    -0.981806        0.322976        -1.19685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42486071     iterations=    11 aa      2.74253        -1.35632        0.121905    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18714594     iterations=    13 aa    -0.864319       -0.145644        0.469759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28122434     iterations=    12 aa     -1.91693       -0.505819        0.267354    
guidesymopt> BEST orientation guidesym value     -21.08999000     for aa     0.1450263343E-01    -1.095096831         1.461146652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2115505     RMS=    0.4635820430E-02
guidesymcheck> mean and sd:         0.4418977756        0.3271263744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4874320864        1.4874320864       -3.4748790934
guidesymcheck> mean and sd:         0.4583847459        0.3561688614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6364268772        1.6681583047       -3.5433686376
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7730 E=    -120.014606304288     steps=  115 RMS= 0.79231E-02 Markov E=    -120.211550480428     t=      473.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7731 E=    -120.534713500454     steps=   89 RMS= 0.61485E-02 Markov E=    -120.211550480428     t=      473.2
guidesymopt> initial guidesym value for identity orientation=    -20.08334213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80108788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44023236     iterations=     9 aa     0.942577        -2.14408        0.915995    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49748531     iterations=    16 aa     -2.00545        -2.06594         1.93121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35679279     iterations=     7 aa    -0.558458E-01    0.171167       -0.356460    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65834925     iterations=    13 aa     -1.93680         1.85104        -1.44318    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83528341     iterations=    13 aa     -2.66510         1.40673         1.56164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80108788     iterations=    17 aa      1.82175         2.01118        -1.46621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20041836     iterations=     7 aa     -1.47371        -1.03922         1.23224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53271645     iterations=    19 aa      2.07546         1.03644         1.68985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05362555     iterations=     8 aa    -0.400935       -0.467395        -1.00742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65834925     iterations=     7 aa     -2.27206        0.614923E-01   -0.822284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07617189     iterations=    20 aa     0.194771         1.79321         2.03646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22087413     iterations=     6 aa     0.872925E-01   -0.618822        -2.28388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65834925     iterations=     8 aa     -2.28770        0.223886       -0.894784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53271645     iterations=    28 aa     0.459948        -1.84731       -0.615475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06929265     iterations=     9 aa     0.902544E-01    -1.87728       -0.197491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22087413     iterations=    10 aa     -2.11169         1.64167       -0.263367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20408263     iterations=    18 aa    -0.260213        0.660313         2.10633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17692034     iterations=     6 aa     0.146212       -0.236987        -2.63392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07617189     iterations=    12 aa     0.161350        -2.29251         1.94762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64540752     iterations=     7 aa     -1.63269         1.65848       -0.343407    
guidesymopt> BEST orientation guidesym value     -20.83528341     for aa     -2.665095599         1.406731380         1.561640287     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5347135     RMS=    0.6148485764E-02
guidesymcheck> mean and sd:         0.4482492846        0.3352147289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5903289604        1.5903289604       -3.6471114847
guidesymcheck> mean and sd:         0.4834279650        0.4004953919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0973325791        2.3253011772       -3.5425195155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7732 E=    -120.534206794461     steps=   79 RMS= 0.72923E-02 Markov E=    -120.534713500454     t=      473.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7733 E=    -120.532842485253     steps=   64 RMS= 0.78538E-02 Markov E=    -120.534206794461     t=      473.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7734 E=    -120.351653302124     steps=   97 RMS= 0.61356E-02 Markov E=    -120.532842485253     t=      473.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7735 E=    -119.069074237597     steps=  178 RMS= 0.76415E-02 Markov E=    -120.532842485253     t=      473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7736 E=    -119.950647136906     steps=  178 RMS= 0.70315E-02 Markov E=    -120.532842485253     t=      473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7737 E=    -120.485803328609     steps=   64 RMS= 0.77065E-02 Markov E=    -120.532842485253     t=      473.6
guidesymopt> initial guidesym value for identity orientation=    -20.10625150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90476163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57277039     iterations=    12 aa    -0.409608        -2.21589        0.777400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87893827     iterations=    12 aa      2.29515       -0.105077       -0.967847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57277039     iterations=     6 aa     -1.34058        -1.68507        0.229488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72804208     iterations=    13 aa     -2.33031        0.571899        0.460188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11127779     iterations=     7 aa      1.96559        -2.04562       -0.482187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55671277     iterations=    15 aa     0.114584         1.38816        -1.35116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42709671     iterations=    11 aa    -0.955434         1.22082        0.602509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41542237     iterations=    13 aa     -2.34490       -0.139627        0.178032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38923509     iterations=    10 aa    -0.158343E-01    0.185019       -0.796760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31063435     iterations=    17 aa     -1.27787         1.07004       -0.626157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38923509     iterations=    10 aa     -1.56221         2.93221       -0.140218E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04200832     iterations=     9 aa      2.90456        0.429202E-01   -0.879003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87893827     iterations=    10 aa     -1.11803         1.01688        -2.71168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73827823     iterations=     8 aa      2.38941        0.850744         1.09670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42709671     iterations=    25 aa     -2.29051       -0.509898        -2.22470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09541696     iterations=    17 aa     0.291366        -1.54876        -2.41029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87893827     iterations=    13 aa     0.681205         2.05954        0.514756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87893827     iterations=    14 aa     -1.62116         2.06692         1.44805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87893827     iterations=    13 aa     -2.25128         1.72674         1.57220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38923509     iterations=    17 aa     0.254387E-01    -2.97828       -0.123796    
guidesymopt> BEST orientation guidesym value     -20.90476163     for aa      1.215790567         2.242538474        -1.284037746     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4858033     RMS=    0.7706511241E-02
guidesymcheck> mean and sd:         0.4612238553        0.3548516318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.1716242552        2.1716242552       -3.5847731936
guidesymcheck> mean and sd:         0.4637933213        0.3548376030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.1914666077        4.3630908630       -3.5847731936
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7738 E=    -120.486517408587     steps=   57 RMS= 0.60864E-02 Markov E=    -120.485803328609     t=      473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7739 E=    -119.104327591513     steps=  126 RMS= 0.71182E-02 Markov E=    -120.486517408587     t=      473.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7740 E=    -120.164173051214     steps=  128 RMS= 0.49580E-02 Markov E=    -120.486517408587     t=      473.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7741 E=    -119.780460234575     steps=  105 RMS= 0.72083E-02 Markov E=    -120.486517408587     t=      473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7742 E=    -119.239900252344     steps=   84 RMS= 0.74236E-02 Markov E=    -120.486517408587     t=      473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7743 E=    -118.421823095796     steps=   79 RMS= 0.55515E-02 Markov E=    -120.486517408587     t=      474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7744 E=    -119.480609689098     steps=   85 RMS= 0.64581E-02 Markov E=    -120.486517408587     t=      474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7745 E=    -118.910645456340     steps=   72 RMS= 0.68364E-02 Markov E=    -120.486517408587     t=      474.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7746 E=    -119.768808569169     steps=  101 RMS= 0.75291E-02 Markov E=    -120.486517408587     t=      474.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7747 E=    -118.401263982173     steps=  134 RMS= 0.71617E-02 Markov E=    -120.486517408587     t=      474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7748 E=    -120.471523115781     steps=   77 RMS= 0.78352E-02 Markov E=    -120.486517408587     t=      474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7749 E=    -120.243854506484     steps=   73 RMS= 0.71534E-02 Markov E=    -120.486517408587     t=      474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7750 E=    -119.382872263721     steps=   84 RMS= 0.71390E-02 Markov E=    -120.486517408587     t=      474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7751 E=    -119.019039587621     steps=   84 RMS= 0.65009E-02 Markov E=    -120.486517408587     t=      474.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7752 E=    -120.240400755428     steps=   78 RMS= 0.69368E-02 Markov E=    -120.486517408587     t=      474.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7753 E=    -119.498798487766     steps=   95 RMS= 0.60337E-02 Markov E=    -120.486517408587     t=      474.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7754 E=    -119.884816243139     steps=   99 RMS= 0.73467E-02 Markov E=    -120.486517408587     t=      474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7755 E=    -120.838307366401     steps=  204 RMS= 0.40708E-02 Markov E=    -120.486517408587     t=      474.7
guidesymopt> initial guidesym value for identity orientation=    -20.30621727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32557162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15602556     iterations=     7 aa    -0.104084E-01   -0.441139         1.70886    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86025633     iterations=    15 aa     -1.53581        -1.53049        0.910407E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87046565     iterations=    10 aa     0.560901       -0.657623       -0.636419E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67593383     iterations=    13 aa    -0.661174       -0.712866        0.136981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25318081     iterations=    14 aa      2.13838        0.512917         2.08708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31773325     iterations=     9 aa    -0.500332       -0.973651       -0.961477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77511998     iterations=    10 aa    -0.573548        0.855884       -0.767989E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86025633     iterations=     9 aa     -2.22847         1.11568        -1.21554    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90033620     iterations=     7 aa     0.832558E-01    -1.07645        -1.21248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31773325     iterations=    11 aa    -0.891561       -0.789748        -1.61936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51075150     iterations=     9 aa      1.07686        0.257915        -1.61094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86025633     iterations=    20 aa     -1.21186         2.79414        -1.54456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86025633     iterations=    10 aa     0.891588        0.419836       -0.485646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37625824     iterations=    11 aa     -2.17594        0.670109         1.75092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31503970     iterations=     8 aa    -0.257059E-01   -0.728391        -2.61243    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51075150     iterations=    21 aa      1.16525        0.785211E-01    -1.90744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38356179     iterations=    11 aa      2.32607       -0.252102        -1.80366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41159371     iterations=     9 aa    -0.828787         1.77597        -2.69440    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90033620     iterations=     9 aa      1.01943       -0.280159         1.01707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34483984     iterations=     7 aa     0.207633        0.315166E-01   -0.965776    
guidesymopt> BEST orientation guidesym value     -20.90033620     for aa     0.8325583201E-01    -1.076453675        -1.212482992     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8383074     RMS=    0.4070756458E-02
guidesymcheck> mean and sd:         0.4361967158        0.3313187074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7264148219        1.7264148219       -3.6798447178
guidesymcheck> mean and sd:         0.4486962779        0.3491463751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7944004186        3.5208152405       -3.6798447178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7756 E=    -120.606936032170     steps=  123 RMS= 0.72337E-02 Markov E=    -120.838307366401     t=      474.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7757 E=    -120.849321550505     steps=  173 RMS= 0.58388E-02 Markov E=    -120.838307366401     t=      474.9
guidesymopt> initial guidesym value for identity orientation=    -20.10150328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42648092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09469125     iterations=     9 aa    -0.510395        -1.66040         2.41318    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57756606     iterations=    10 aa    -0.658695E-01    -2.29352        -1.07876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17334889     iterations=     9 aa     -1.09074        -1.64211         1.09307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88068968     iterations=    13 aa     0.584690        -1.58020       -0.234448    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88491396     iterations=    15 aa      1.50478         2.12679        -1.32137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06231264     iterations=     8 aa    -0.810129         1.02058         1.21259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24515027     iterations=     7 aa      1.16991        0.245027       -0.362524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57756606     iterations=     9 aa     0.256312         1.25826        -1.97038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22663992     iterations=     8 aa     -1.46830        -1.14701       -0.382480    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32647692     iterations=    16 aa      1.12725       -0.143644       -0.110107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42648092     iterations=    14 aa     -1.11578       -0.583034       -0.611995E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52982185     iterations=     6 aa     -1.02181       -0.168455       -0.983765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57756606     iterations=    12 aa     -1.16473       -0.468801         1.86132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03889498     iterations=    11 aa     -1.44860        0.601090       -0.854388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30399865     iterations=    19 aa    -0.188325        0.714268E-01   -0.188040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52982185     iterations=     7 aa      2.29595       -0.442434       -0.982033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52982185     iterations=    11 aa     -1.76870         2.11850         1.48920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94513624     iterations=     8 aa      1.61333         2.37828       -0.378365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57756606     iterations=    12 aa    -0.507251        0.960116       -0.762570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15796705     iterations=     9 aa    -0.398005        0.257843E-01    -1.87012    
guidesymopt> BEST orientation guidesym value     -20.88491396     for aa      1.504776890         2.126789686        -1.321365246     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8493216     RMS=    0.5838782041E-02
guidesymcheck> mean and sd:         0.4360202423        0.3390077709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9983515576        1.9983515576       -3.6952765692
guidesymcheck> mean and sd:         0.4293892308        0.3241131393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5556828200        3.5540343775       -3.6952765692
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7758 E=    -120.444812819795     steps=   74 RMS= 0.53207E-02 Markov E=    -120.849321550505     t=      475.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7759 E=    -118.748946140156     steps=  112 RMS= 0.69065E-02 Markov E=    -120.849321550505     t=      475.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7760 E=    -120.547721527427     steps=   62 RMS= 0.75004E-02 Markov E=    -120.849321550505     t=      475.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7761 E=    -120.356220039987     steps=   99 RMS= 0.63038E-02 Markov E=    -120.849321550505     t=      475.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7762 E=    -119.630057584315     steps=   83 RMS= 0.73923E-02 Markov E=    -120.849321550505     t=      475.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7763 E=    -118.830263011074     steps=   90 RMS= 0.67457E-02 Markov E=    -120.849321550505     t=      475.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7764 E=    -119.854974863358     steps=  138 RMS= 0.74462E-02 Markov E=    -120.849321550505     t=      475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7765 E=    -120.848829029933     steps=   86 RMS= 0.76730E-02 Markov E=    -120.849321550505     t=      475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7766 E=    -120.849451911911     steps=   59 RMS= 0.56256E-02 Markov E=    -120.848829029933     t=      475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7767 E=    -120.282576142350     steps=   64 RMS= 0.79387E-02 Markov E=    -120.849451911911     t=      475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7768 E=    -120.473326797341     steps=   97 RMS= 0.66866E-02 Markov E=    -120.849451911911     t=      475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7769 E=    -119.829168842766     steps=   79 RMS= 0.76921E-02 Markov E=    -120.849451911911     t=      475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7770 E=    -120.849806585334     steps=   60 RMS= 0.52819E-02 Markov E=    -120.849451911911     t=      475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7771 E=    -120.687475828774     steps=   79 RMS= 0.71274E-02 Markov E=    -120.849806585334     t=      475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7772 E=    -119.448152888727     steps=   98 RMS= 0.78221E-02 Markov E=    -120.849806585334     t=      475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7773 E=    -120.213038391688     steps=   78 RMS= 0.73438E-02 Markov E=    -120.849806585334     t=      475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7774 E=    -120.191816608251     steps=  130 RMS= 0.68992E-02 Markov E=    -120.849806585334     t=      475.8
guidesymopt> initial guidesym value for identity orientation=    -20.16698622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82887163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25030891     iterations=    16 aa     -1.67243        0.207877E-01    -2.09158    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93321978     iterations=    13 aa     0.385130       -0.734791       -0.479189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20581807     iterations=     6 aa     -1.48996         1.15564        0.729145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66611119     iterations=    10 aa     0.487607         1.16895        -1.82547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34416989     iterations=    12 aa      1.28325       -0.458526       -0.886912    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93321978     iterations=    12 aa    -0.443141         2.34475       -0.543047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72043221     iterations=    16 aa     0.731159        0.648871       -0.178717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01702905     iterations=     5 aa     0.305458        -1.03091        0.249827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82887163     iterations=    19 aa     0.280895        -1.13625         1.98155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25796652     iterations=     9 aa      1.31615        -2.86353       -0.341266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09486401     iterations=     7 aa     0.245126        0.905364        -2.76780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32284554     iterations=     7 aa      1.25639       -0.910744       -0.846042E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66126398     iterations=     8 aa     0.738417         1.02449        -2.56732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66611119     iterations=    17 aa      2.24020       -0.166529         1.01462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32284554     iterations=     7 aa      1.55887       -0.284258        0.619436    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93321978     iterations=     8 aa     0.946480        0.117785         1.79203    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93321978     iterations=    14 aa     -2.25292        0.757448        0.504657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62352117     iterations=    10 aa      1.05305        0.238082       -0.761521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20581807     iterations=    12 aa     0.891487         1.78575        -1.16484    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93321978     iterations=    23 aa     -1.78276         1.49172        0.138309    
guidesymopt> BEST orientation guidesym value     -20.93321978     for aa    -0.4431413504         2.344749797       -0.5430471070     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1918166     RMS=    0.6899195185E-02
guidesymcheck> mean and sd:         0.4213672219        0.3091671380 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3962898432        1.3962898432       -3.7996781487
guidesymcheck> mean and sd:         0.4123130998        0.3072333304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7348805880        2.3821157754       -3.5335287729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7775 E=    -119.718802130756     steps=  163 RMS= 0.56566E-02 Markov E=    -120.191816608251     t=      475.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7776 E=    -120.006187946312     steps=   80 RMS= 0.78857E-02 Markov E=    -120.191816608251     t=      475.9
guidesymopt> initial guidesym value for identity orientation=    -20.24867037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75645864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37865332     iterations=     8 aa     -2.19366        -1.89095        0.201960E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67735018     iterations=     7 aa     -2.32926        0.887995E-01   -0.925471    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41451792     iterations=    14 aa     -1.53805         1.11890       -0.107059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37865332     iterations=     9 aa      2.76271        -1.63777        0.368222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33887579     iterations=    17 aa     -1.56410         2.65470       -0.131817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66908885     iterations=     7 aa    -0.479983        0.988015         2.47735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10778723     iterations=    13 aa     0.348186       -0.836536        0.570854    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75645864     iterations=    29 aa     -1.12034        0.282444        -1.75363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66908885     iterations=    17 aa     0.912256       -0.358028        -1.98455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47291753     iterations=    12 aa      1.73482        0.430362        -2.60956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59337195     iterations=    10 aa    -0.346739        -2.46146       -0.939465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39228457     iterations=     9 aa    -0.224028         2.20499        0.542804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11480678     iterations=     6 aa     -2.79129       -0.911564       -0.910799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36743679     iterations=    13 aa    -0.290673        -1.57044       -0.639815    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89729925     iterations=    44 aa     0.244134E-01    -1.00801        -1.28389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51768785     iterations=    19 aa     0.328536        0.977522        -1.58917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36743679     iterations=    15 aa    -0.505046         1.49997        0.156265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47739951     iterations=     7 aa      1.50462       -0.607912       -0.648764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33039718     iterations=     7 aa      1.47467        -1.73024         1.48268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26182926     iterations=    12 aa      1.97447         2.00115       -0.265440E-01
guidesymopt> BEST orientation guidesym value     -20.89729925     for aa     0.2441343612E-01    -1.008009153        -1.283888986     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0061879     RMS=    0.7885736585E-02
guidesymcheck> mean and sd:         0.4464601708        0.3527901485 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8490790682        1.8490790682       -3.5611310654
guidesymcheck> mean and sd:         0.4953313576        0.5098791239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        3.3573292721        5.2064083402       -3.5611310654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7777 E=    -119.036472468635     steps=  120 RMS= 0.66262E-02 Markov E=    -120.006187946312     t=      476.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7778 E=    -119.615934647422     steps=   96 RMS= 0.64971E-02 Markov E=    -120.006187946312     t=      476.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7779 E=    -119.781236908004     steps=  117 RMS= 0.68787E-02 Markov E=    -120.006187946312     t=      476.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7780 E=    -120.213236959997     steps=  102 RMS= 0.59089E-02 Markov E=    -120.006187946312     t=      476.2
guidesymopt> initial guidesym value for identity orientation=    -20.00964860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64290610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36685873     iterations=     8 aa     0.201632        0.176130        0.118298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36685873     iterations=     8 aa     0.142996        0.233113        0.719759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36685873     iterations=    13 aa    -0.134154        0.333472         2.56963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37128004     iterations=    12 aa     0.540111         2.65351        0.182415    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64290610     iterations=     9 aa      1.43846         1.59808        0.251799    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69141219     iterations=    14 aa     -2.16006         1.62983        -1.32418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47146891     iterations=    14 aa     0.721962         2.43734        0.619954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21476165     iterations=    16 aa      1.99395        0.105676        -1.64569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16328337     iterations=    11 aa     -1.86580        -2.38525       -0.511343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37128004     iterations=     7 aa    -0.198535E-01   -0.463305        0.900644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49793596     iterations=    15 aa     0.550671        -1.86582        -1.95892    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69141219     iterations=    15 aa     -2.37338        0.812271        -1.11036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11559388     iterations=    12 aa     0.443072         1.41235        0.584934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30491840     iterations=     8 aa     -1.24243        -1.28586        -1.51430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42851869     iterations=    12 aa     -1.85630        0.985633       -0.324419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64683106     iterations=     8 aa     -1.21665        -2.30871        -1.19956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30491840     iterations=     9 aa     0.710386        -1.40269        0.385048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23250272     iterations=     7 aa     0.995699         1.60521        0.947470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31403394     iterations=     8 aa      1.20586         1.11385        -1.60007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10130869     iterations=    16 aa      1.22351        -1.58027       -0.999728    
guidesymopt> BEST orientation guidesym value     -20.69141219     for aa     -2.160056106         1.629826327        -1.324180155     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2132370     RMS=    0.5908895053E-02
guidesymcheck> mean and sd:         0.5298333833        0.5044527946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.3265151190        3.3265151190       -3.4543597967
guidesymcheck> mean and sd:         0.4710087301        0.3844875606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.5972917195        2.9198159861       -3.1974952846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7781 E=    -118.264380297671     steps=  100 RMS= 0.78605E-02 Markov E=    -120.213236959997     t=      476.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7782 E=    -120.415864524654     steps=   73 RMS= 0.79663E-02 Markov E=    -120.213236959997     t=      476.4
guidesymopt> initial guidesym value for identity orientation=    -19.88557901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91130739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12615930     iterations=    12 aa     0.536073E-02     2.21869        -2.17370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63322518     iterations=    11 aa      2.28319        0.257452         1.01908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09652105     iterations=    27 aa     0.305853        0.482123        -4.57622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75042789     iterations=    11 aa      1.05492       -0.878316        -2.70388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04599780     iterations=     8 aa     -1.84577        0.286281        -2.35950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02184728     iterations=     7 aa      1.16413        -1.45991         1.45489    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91130739     iterations=    16 aa     0.746600       -0.575428        0.236297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02184728     iterations=     9 aa      1.16265         1.04505       -0.840545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01519865     iterations=     5 aa     -1.59949         1.62091        0.717721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01519865     iterations=    11 aa     0.273335         2.17816       -0.287705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12615930     iterations=    15 aa     -1.23454         1.18936        -1.13153    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91130739     iterations=    15 aa      1.07064        0.688951         2.44821    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91130739     iterations=    11 aa      1.08389        0.556505         2.28212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63322518     iterations=    12 aa      2.29050        0.395901         1.07776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84802385     iterations=     7 aa     0.153211       -0.407654        0.137085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12884708     iterations=    10 aa      1.38205        -1.77275        -1.64549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09652105     iterations=    10 aa    -0.105460        0.225294        -2.60357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12615930     iterations=    15 aa     -1.05254        -1.47908         1.47767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23663863     iterations=    13 aa     0.104227E-01   -0.198494        -1.61840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68980412     iterations=    18 aa     -1.29218         2.09272         1.52485    
guidesymopt> BEST orientation guidesym value     -20.91130739     for aa     0.7466001138       -0.5754278775        0.2362973804     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4158645     RMS=    0.7966338314E-02
guidesymcheck> mean and sd:         0.4168788112        0.2786424571 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4007411668        0.2567605628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.2008075326        2.0861757616       -3.5094231568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7783 E=    -119.969585472317     steps=   78 RMS= 0.67792E-02 Markov E=    -120.415864524654     t=      476.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7784 E=    -119.565334408900     steps=  117 RMS= 0.69130E-02 Markov E=    -120.415864524654     t=      476.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7785 E=    -119.046549468110     steps=   98 RMS= 0.73206E-02 Markov E=    -120.415864524654     t=      476.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7786 E=    -120.416346628084     steps=   64 RMS= 0.72547E-02 Markov E=    -120.415864524654     t=      476.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7787 E=    -119.699108430558     steps=   61 RMS= 0.68098E-02 Markov E=    -120.416346628084     t=      476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7788 E=    -119.941935628464     steps=  147 RMS= 0.75920E-02 Markov E=    -120.416346628084     t=      476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7789 E=    -119.902300981498     steps=  132 RMS= 0.65314E-02 Markov E=    -120.416346628084     t=      476.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7790 E=    -119.868167123920     steps=   76 RMS= 0.78694E-02 Markov E=    -120.416346628084     t=      476.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7791 E=    -120.414855276067     steps=  131 RMS= 0.77633E-02 Markov E=    -120.416346628084     t=      477.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7792 E=    -119.290569048795     steps=  132 RMS= 0.61527E-02 Markov E=    -120.414855276067     t=      477.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7793 E=    -119.937689388397     steps=   69 RMS= 0.61351E-02 Markov E=    -120.414855276067     t=      477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7794 E=    -120.416743628056     steps=   61 RMS= 0.71631E-02 Markov E=    -120.414855276067     t=      477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7795 E=    -120.151068041051     steps=  125 RMS= 0.68859E-02 Markov E=    -120.416743628056     t=      477.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7796 E=    -120.175502387920     steps=  147 RMS= 0.66125E-02 Markov E=    -120.416743628056     t=      477.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7797 E=    -120.645486186243     steps=  114 RMS= 0.59894E-02 Markov E=    -120.416743628056     t=      477.3
guidesymopt> initial guidesym value for identity orientation=    -20.12928586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76199511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86736225     iterations=    15 aa     0.148279        -2.26531       -0.892016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76199511     iterations=    19 aa     0.690363       -0.742108        0.731694E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51168967     iterations=    30 aa    -0.591354       -0.945562        0.373735    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86736225     iterations=     8 aa    -0.345415         1.00053       -0.941170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24759323     iterations=    11 aa    -0.516515        -1.29583       -0.296744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51168967     iterations=     9 aa     -1.17722         1.18904        -2.70448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32979708     iterations=     6 aa     0.667577       -0.942656        -2.75293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51168967     iterations=    16 aa    -0.562735       -0.965637        0.429568    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07431763     iterations=    15 aa     -1.78339        0.194403        0.108636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06596026     iterations=     8 aa     0.129221         2.16574         1.62692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76199511     iterations=    20 aa      1.30635         2.14536        -1.32557    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33059044     iterations=    10 aa     0.806577E-01   -0.211818       -0.711098    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86736225     iterations=    11 aa      2.27768        0.311864        0.966656    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86736225     iterations=    12 aa     -1.12739       -0.139802         1.52679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22241654     iterations=     9 aa    -0.847790         1.18653         1.95190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51168967     iterations=    14 aa    -0.446924        -1.03805        0.645588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33907745     iterations=    11 aa     0.719960         1.25497         1.41094    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86736225     iterations=    11 aa    -0.496635        0.907639       -0.636256    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86736225     iterations=    11 aa    -0.729534        0.706560       -0.883124E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33907745     iterations=    10 aa     -1.79542       -0.395408        0.776054E-02
guidesymopt> BEST orientation guidesym value     -20.86736225     for aa    -0.7295340769        0.7065601278       -0.8831236971E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6454862     RMS=    0.5989427515E-02
guidesymcheck> mean and sd:         0.4020319692        0.3015889427 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4350482927        0.3398681258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6002709258        2.1773284757       -3.1125253735
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7798 E=    -120.040477586283     steps=   63 RMS= 0.60991E-02 Markov E=    -120.645486186243     t=      477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7799 E=    -120.583148643951     steps=   60 RMS= 0.79438E-02 Markov E=    -120.645486186243     t=      477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7800 E=    -119.562748908330     steps=   71 RMS= 0.61186E-02 Markov E=    -120.645486186243     t=      477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7801 E=    -120.654259468381     steps=   95 RMS= 0.74154E-02 Markov E=    -120.645486186243     t=      477.5
guidesymopt> initial guidesym value for identity orientation=    -20.18294333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77970980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14620308     iterations=     7 aa      1.51336         1.14075        -1.96036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54834522     iterations=    12 aa      1.82557         1.07317       -0.209528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94206501     iterations=     9 aa     -1.03334        0.172829         1.02375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46442897     iterations=    22 aa     0.206860         1.07975         1.25118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19787778     iterations=    15 aa     -1.37260         2.92152       -0.284852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04465607     iterations=     7 aa      1.32406        0.353873         2.79699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77970980     iterations=     8 aa    -0.752147         2.02481       -0.437667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24481440     iterations=    10 aa     0.889541        0.869380        0.829953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04465607     iterations=    10 aa     -2.43337        0.553988         1.07306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44762800     iterations=     7 aa     -2.37955       -0.514096E-01   -0.516469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14620308     iterations=     5 aa      1.88405        0.861544        -2.22782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19787778     iterations=    11 aa     0.140980        0.145490       -0.300164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29745246     iterations=    16 aa    -0.324559         1.75389        0.578253    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94206501     iterations=    13 aa     0.307487         1.17140        -1.98267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14784286     iterations=     9 aa    -0.379323         1.68840        0.402794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14932022     iterations=     9 aa      1.49562        0.550028         1.48046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38836694     iterations=    14 aa     0.165218E-02   -0.249440        -1.33211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38836694     iterations=    10 aa     -1.44947         2.52632       -0.522223E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54834522     iterations=    23 aa    -0.646757       -0.810295        0.345935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46442897     iterations=    10 aa      1.13866       -0.326361        -1.74641    
guidesymopt> BEST orientation guidesym value     -20.94206501     for aa     -1.033338717        0.1728287195         1.023751226     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6542595     RMS=    0.7415445842E-02
guidesymcheck> mean and sd:         0.4111728333        0.3116566302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4115053117        1.4115053117       -3.2090691267
guidesymcheck> mean and sd:         0.4328058841        0.3340363764 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4553364373        1.9448620883       -2.9193434001
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7802 E=    -119.012973819396     steps=  128 RMS= 0.73062E-02 Markov E=    -120.654259468381     t=      477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7803 E=    -120.654702678314     steps=   63 RMS= 0.62899E-02 Markov E=    -120.654259468381     t=      477.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7804 E=    -120.630965903989     steps=   93 RMS= 0.70546E-02 Markov E=    -120.654702678314     t=      477.7
guidesymopt> initial guidesym value for identity orientation=    -20.38095807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44821213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62797788     iterations=     6 aa     0.863336       -0.275632        -1.44322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38797937     iterations=     9 aa    -0.414811E-01   -0.693465       -0.723949    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69702385     iterations=    19 aa     -1.21793        -1.09259         2.73050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37271819     iterations=     8 aa    -0.467846         2.10836        0.498273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45687295     iterations=    13 aa    -0.199747        -2.58323        0.684420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59369537     iterations=    13 aa     -1.77030        -1.19555       -0.993077E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04527580     iterations=    11 aa     0.747862        -1.08502        0.737641    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74617361     iterations=     7 aa     0.957120E-01     1.12703        -1.67495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81201959     iterations=     6 aa     0.451147         2.29888        -1.04925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17217476     iterations=     9 aa    -0.816367        -1.04300        0.840367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74617361     iterations=     9 aa    -0.905887        0.426198        0.536841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62797788     iterations=     7 aa     -1.45136         2.41983        -1.22848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25829903     iterations=    13 aa      1.34600         1.30175         2.13026    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81201959     iterations=    21 aa     -2.33028       -0.408838         1.09553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63157343     iterations=    18 aa      1.18094         1.90319        0.541057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44821213     iterations=     6 aa     0.544479E-01   -0.676063E-01     3.10986    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81201959     iterations=    16 aa     0.173180        -1.05162        -1.06952    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81201959     iterations=    12 aa     -1.14730         1.80604       -0.217670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59369537     iterations=    15 aa      1.10478       -0.128355        -1.44008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20317261     iterations=    12 aa     -1.44946        0.265725        0.750713    
guidesymopt> BEST orientation guidesym value     -20.81201959     for aa     -2.330281299       -0.4088377958         1.095527290     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6309659     RMS=    0.7054568872E-02
guidesymcheck> mean and sd:         0.4808312466        0.3414962781 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4551078560        0.2935402570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7805 E=    -120.867378697074     steps=   64 RMS= 0.73431E-02 Markov E=    -120.630965903989     t=      477.8
guidesymopt> initial guidesym value for identity orientation=    -20.05601783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79454304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58574780     iterations=    12 aa      2.16897        -1.34995        -1.43606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06389495     iterations=    10 aa     -2.81387        -1.12958       -0.159359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19033256     iterations=    10 aa      2.13208       -0.827502         1.54247    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79454304     iterations=    13 aa    -0.876072        -1.09693        -2.50885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19033256     iterations=    10 aa      1.16757        0.799361        -1.59374    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48900818     iterations=     9 aa     0.223662         1.14772        -1.87138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34301093     iterations=    10 aa     0.115137        -1.04561        0.617682    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17163798     iterations=    18 aa    -0.243563E-01   -0.145710         2.04582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04582835     iterations=    10 aa      1.08814        -1.55988         1.17657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58574780     iterations=     7 aa     -1.19342        0.747845        -2.39542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58574780     iterations=    13 aa     -1.09461         1.19334        -2.81095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58574780     iterations=    10 aa      2.29043       -0.563522        -1.17158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58574780     iterations=    14 aa      1.58469         1.37719       -0.103591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48900818     iterations=    13 aa    -0.156041         1.05167        -1.26673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52752347     iterations=    11 aa     0.723889        0.702139E-01    -1.03029    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79454304     iterations=     9 aa    -0.908616         1.95182       -0.361728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06350102     iterations=     7 aa     0.784439        0.897632         1.01866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12305802     iterations=     8 aa      1.47221       -0.194188        -2.67458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06295030     iterations=    13 aa      1.46704        -1.79376        0.466204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19033256     iterations=    12 aa     0.315758         1.20822       -0.380371    
guidesymopt> BEST orientation guidesym value     -20.79454304     for aa    -0.8760716893        -1.096928431        -2.508854090     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8673787     RMS=    0.7343069255E-02
guidesymcheck> mean and sd:         0.4558864556        0.3149420264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5363448407        1.5363448407       -2.5188501646
guidesymcheck> mean and sd:         0.4724757999        0.3421646686 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7806 E=    -119.286721674213     steps=  195 RMS= 0.68236E-02 Markov E=    -120.867378697074     t=      477.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7807 E=    -120.221900440592     steps=   71 RMS= 0.74164E-02 Markov E=    -120.867378697074     t=      478.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7808 E=    -120.022418021933     steps=  206 RMS= 0.78554E-02 Markov E=    -120.867378697074     t=      478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7809 E=    -119.471683867142     steps=   93 RMS= 0.79407E-02 Markov E=    -120.867378697074     t=      478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7810 E=    -120.382757507023     steps=  141 RMS= 0.65946E-02 Markov E=    -120.867378697074     t=      478.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7811 E=    -120.424606951854     steps=  137 RMS= 0.74682E-02 Markov E=    -120.867378697074     t=      478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7812 E=    -119.852830005558     steps=  108 RMS= 0.50279E-02 Markov E=    -120.867378697074     t=      478.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7813 E=    -119.876494164038     steps=  144 RMS= 0.67482E-02 Markov E=    -120.867378697074     t=      478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7814 E=    -120.642622074446     steps=   73 RMS= 0.66811E-02 Markov E=    -120.867378697074     t=      478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7815 E=    -120.663126096198     steps=  104 RMS= 0.63968E-02 Markov E=    -120.867378697074     t=      478.6
guidesymopt> initial guidesym value for identity orientation=    -20.09141325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55216580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55216580     iterations=    15 aa      2.19680        0.270571       -0.513061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95060160     iterations=     8 aa      1.05613         2.11099         1.39926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12595952     iterations=    10 aa     -1.95293       -0.251778         2.08922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17857748     iterations=    17 aa     -2.08183        0.208640        0.338065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53726659     iterations=    12 aa     -1.20834        0.175252         1.55925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02959276     iterations=    14 aa     -2.31353       -0.651270        -1.24515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10586333     iterations=     9 aa    -0.188348        -2.36975         1.30273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27235126     iterations=    10 aa    -0.682158        0.500703         1.00925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53726659     iterations=    13 aa      2.34182         1.16851         1.56843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06794437     iterations=     8 aa     0.844678        -1.36123        -1.47045    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64551152     iterations=    14 aa      2.26731       -0.781409        -1.30319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44870639     iterations=    12 aa     0.639363        -2.12996       -0.593669    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64551152     iterations=     8 aa    -0.271907        -1.07883        0.895394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55216580     iterations=    21 aa      1.64616         1.41523        0.154839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48632564     iterations=    11 aa     -2.06691        -1.81141         1.54021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27235126     iterations=     6 aa    -0.778620        0.397150         1.31166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27235126     iterations=     9 aa      2.40792       -0.693712        0.831223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53726659     iterations=    12 aa     -1.17637        -2.02291        -1.23986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30809007     iterations=    19 aa     0.792312E-01     1.10573         1.59129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17706423     iterations=    33 aa    -0.918901E-01     2.57899         2.43954    
guidesymopt> BEST orientation guidesym value     -20.64551152     for aa    -0.2719067096        -1.078830064        0.8953936759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6631261     RMS=    0.6396835879E-02
guidesymcheck> mean and sd:         0.4992786097        0.3960380526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8910507141        1.8910507141       -3.6990439063
guidesymcheck> mean and sd:         0.4820362149        0.3768099657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6504015112        3.5414522254       -3.6990439063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7816 E=    -119.748635727650     steps=   95 RMS= 0.71568E-02 Markov E=    -120.663126096198     t=      478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7817 E=    -120.402708172858     steps=   85 RMS= 0.66221E-02 Markov E=    -120.663126096198     t=      478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7818 E=    -120.002525574284     steps=  134 RMS= 0.70653E-02 Markov E=    -120.663126096198     t=      478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7819 E=    -120.184770279231     steps=   97 RMS= 0.64900E-02 Markov E=    -120.663126096198     t=      478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7820 E=    -118.953248093845     steps=  118 RMS= 0.73049E-02 Markov E=    -120.663126096198     t=      478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7821 E=    -118.741108304094     steps=  116 RMS= 0.69560E-02 Markov E=    -120.663126096198     t=      479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7822 E=    -118.919475898160     steps=   90 RMS= 0.78287E-02 Markov E=    -120.663126096198     t=      479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7823 E=    -118.736259742769     steps=  109 RMS= 0.79082E-02 Markov E=    -120.663126096198     t=      479.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7824 E=    -119.128810475611     steps=  155 RMS= 0.71500E-02 Markov E=    -120.663126096198     t=      479.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7825 E=    -119.406183132430     steps=   84 RMS= 0.72199E-02 Markov E=    -120.663126096198     t=      479.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7826 E=    -120.033794631550     steps=  137 RMS= 0.65962E-02 Markov E=    -120.663126096198     t=      479.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7827 E=    -119.320844010377     steps=   65 RMS= 0.70762E-02 Markov E=    -120.663126096198     t=      479.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7828 E=    -119.213793743244     steps=  183 RMS= 0.78468E-02 Markov E=    -120.663126096198     t=      479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7829 E=    -120.738025632244     steps=   80 RMS= 0.78471E-02 Markov E=    -120.663126096198     t=      479.5
guidesymopt> initial guidesym value for identity orientation=    -20.10886081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23861074    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67099190     iterations=     9 aa    -0.536237        -1.01110        0.742926    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67099190     iterations=    20 aa     0.939202        -2.87809        -1.77139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25558574     iterations=    18 aa     0.718409         1.05328       -0.987365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27702284     iterations=    10 aa     0.570446        -2.93365        0.449149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36435094     iterations=    10 aa     -2.21305        -2.00893       -0.695744E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36435094     iterations=     9 aa    -0.285565E-01    0.170349         1.40290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25558574     iterations=    15 aa      1.81112        -1.20886         1.28339    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67099190     iterations=    16 aa    -0.642790       -0.929182        0.533880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54624179     iterations=    19 aa    -0.898281        -3.21643         1.62990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47733047     iterations=    20 aa    -0.631171         1.19999         2.54570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30109051     iterations=     8 aa     0.526403       -0.999741         1.34782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30109051     iterations=    10 aa     -2.19333         1.25979         1.39243    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91798532     iterations=     7 aa     0.614783       -0.200632         1.37908    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32023683     iterations=    10 aa     -2.99669       -0.316777        0.362005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28128683     iterations=     9 aa    -0.680153E-02    -1.40463        -1.19568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04095012     iterations=    12 aa      1.68487        0.703972        0.783586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59262928     iterations=    12 aa      2.47814         1.16908         1.06794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53837275     iterations=     7 aa    -0.631068         2.05846       -0.791424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13390829     iterations=    10 aa     -1.95474        -2.16681         1.23985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22375860     iterations=    13 aa      2.31804         1.88722       -0.865389E-02
guidesymopt> BEST orientation guidesym value     -20.67099190     for aa     0.9392024824        -2.878091786        -1.771390406     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7380256     RMS=    0.7847082759E-02
guidesymcheck> mean and sd:         0.4609722191        0.3641718816 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6497581254        1.6497581254       -3.6460133719
guidesymcheck> mean and sd:         0.4620218392        0.4162938633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.2336380495        3.2658111759       -3.5278205819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7830 E=    -119.450395129342     steps=  113 RMS= 0.78143E-02 Markov E=    -120.738025632244     t=      479.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7831 E=    -120.376945231888     steps=   84 RMS= 0.73595E-02 Markov E=    -120.738025632244     t=      479.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7832 E=    -119.393455605970     steps=   86 RMS= 0.59034E-02 Markov E=    -120.738025632244     t=      479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7833 E=    -120.736449728024     steps=   87 RMS= 0.59826E-02 Markov E=    -120.738025632244     t=      479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7834 E=    -120.684505700458     steps=   66 RMS= 0.58430E-02 Markov E=    -120.736449728024     t=      479.8
guidesymopt> initial guidesym value for identity orientation=    -20.28049656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65469525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18985495     iterations=     9 aa      1.87273        0.431314         1.36366    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65469525     iterations=    12 aa     -1.17332       -0.151203       -0.967559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52564400     iterations=    15 aa      1.09682        0.987379         2.33890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26018507     iterations=     9 aa      2.35093       -0.508421         1.61386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47344246     iterations=     8 aa    -0.429583         2.87650       -0.121674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64281768     iterations=     8 aa    -0.877109       -0.849746E-01     1.86407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29867128     iterations=    10 aa     0.598264         1.17892        -1.52850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25462911     iterations=     9 aa     0.950866         1.83184       -0.138055    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74310120     iterations=    19 aa    -0.598500        -1.17386        -2.05340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65469525     iterations=    10 aa    -0.862689         1.68071        -2.91966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04792716     iterations=     7 aa     -1.44642        -1.32498        -1.53165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37066142     iterations=     8 aa     -1.88467       -0.804241       -0.386584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56182538     iterations=    17 aa     -2.18764       -0.753982       -0.347025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64281768     iterations=    11 aa     0.685516        0.790663        -2.61537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56182538     iterations=    15 aa     0.460375        0.736583        0.644572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65469525     iterations=    12 aa    -0.249935         2.24388         1.21127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65469525     iterations=    19 aa      2.07771        0.208247       -0.718725    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74310120     iterations=     9 aa     -2.30814       -0.764076         1.33419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56182538     iterations=    14 aa     0.731545        0.441776       -0.235080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28078257     iterations=    10 aa     -1.22904        -2.78371        0.662606    
guidesymopt> BEST orientation guidesym value     -20.74310120     for aa     -2.308135598       -0.7640760723         1.334189415     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6845057     RMS=    0.5843032113E-02
guidesymcheck> mean and sd:         0.5120906464        0.4684410412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.7897164120        2.7897164120       -3.5659999713
guidesymcheck> mean and sd:         0.5020522520        0.3967222590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.2436679182        3.6007470029       -3.4249187413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7835 E=    -120.276139943863     steps=   71 RMS= 0.70262E-02 Markov E=    -120.684505700458     t=      479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7836 E=    -120.684461626127     steps=   66 RMS= 0.56629E-02 Markov E=    -120.684505700458     t=      479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7837 E=    -119.584547359007     steps=   79 RMS= 0.68621E-02 Markov E=    -120.684461626127     t=      479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7838 E=    -120.683915169643     steps=   63 RMS= 0.76979E-02 Markov E=    -120.684461626127     t=      480.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7839 E=    -120.362617052367     steps=   88 RMS= 0.61329E-02 Markov E=    -120.683915169643     t=      480.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7840 E=    -120.050032365573     steps=   75 RMS= 0.74605E-02 Markov E=    -120.683915169643     t=      480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7841 E=    -119.663549482483     steps=   76 RMS= 0.71698E-02 Markov E=    -120.683915169643     t=      480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7842 E=    -120.114441828057     steps=   59 RMS= 0.70918E-02 Markov E=    -120.683915169643     t=      480.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7843 E=    -120.190742672396     steps=   75 RMS= 0.65802E-02 Markov E=    -120.683915169643     t=      480.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7844 E=    -120.725080668483     steps=   71 RMS= 0.72786E-02 Markov E=    -120.683915169643     t=      480.2
guidesymopt> initial guidesym value for identity orientation=    -20.20480896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54571436    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54457224     iterations=    11 aa      2.12685        0.645113E-01   -0.740309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05607595     iterations=    11 aa     -1.50760       -0.750592E-01    0.828915    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54571436     iterations=     8 aa      1.01209       -0.668245        -2.19727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19047338     iterations=    12 aa     0.976868         1.05930        -1.95404    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58799049     iterations=    10 aa    -0.720868E-01     2.18019       -0.814030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54571436     iterations=     8 aa     0.297563        0.974797         1.18435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19525423     iterations=    18 aa    -0.173010         3.01796        0.256723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10734647     iterations=    13 aa     0.753938         1.77394        -1.12277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54571436     iterations=    32 aa    -0.424587E-01    -2.32529        -3.58541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28297804     iterations=    12 aa    -0.375418       -0.648586        0.618072    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58799049     iterations=    13 aa      1.24399        0.215396         1.82509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49819345     iterations=    13 aa     -1.99981        -1.33496         1.35003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19047338     iterations=     7 aa     -1.58269       -0.435055         2.43426    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69658699     iterations=    12 aa      1.88259        -1.46449        0.221287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22652428     iterations=     7 aa      1.36035        0.677551        -1.37572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61478911     iterations=    14 aa     -1.01052        0.123895         1.22477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49819345     iterations=    10 aa    -0.622173        -1.35165        -2.42634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54571436     iterations=    10 aa     -1.80033        -1.24218       -0.293509E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30203496     iterations=    18 aa     0.543766        -1.88093        0.431746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22652428     iterations=     7 aa     0.389204         1.31620       -0.234884E-01
guidesymopt> BEST orientation guidesym value     -20.69658699     for aa      1.882590050        -1.464490199        0.2212867913     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7250807     RMS=    0.7278565163E-02
guidesymcheck> mean and sd:         0.4810314859        0.3834313611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7972370026        1.7972370026       -3.4652167030
guidesymcheck> mean and sd:         0.4693187424        0.3643762935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6100863015        2.8434995587       -3.4589353640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7845 E=    -120.587935368118     steps=   83 RMS= 0.72090E-02 Markov E=    -120.725080668483     t=      480.3
guidesymopt> initial guidesym value for identity orientation=    -20.04696558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79116379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23856498     iterations=     6 aa     0.450550        0.108681        0.908340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52238450     iterations=    15 aa      1.04007       -0.311145        -1.66021    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34443902     iterations=    15 aa    -0.455518E-01    0.170773        0.233106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76454802     iterations=     9 aa    -0.523073E-01    0.858991        -1.36526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56159335     iterations=    10 aa    -0.935833        -1.11762        -2.41154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82125141     iterations=     8 aa     -1.74665       -0.828045         2.34172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23799741     iterations=    19 aa     0.590467         2.04031        -1.53659    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79116379     iterations=     9 aa     -1.03456       -0.396464       -0.578608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24162616     iterations=    10 aa     -1.42118        -1.48445       -0.855080    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79116379     iterations=    14 aa      2.08584        0.348303       -0.640455    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79116379     iterations=    12 aa     0.939288         1.86854        0.513447    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79116379     iterations=    12 aa      1.55451         1.33838        0.280594E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45294123     iterations=    11 aa    -0.583475        0.859325         2.54740    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56159335     iterations=     6 aa     0.718234       -0.795846        0.884710E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79116379     iterations=    12 aa    -0.772074E-01     2.25094         1.08422    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79116379     iterations=     9 aa     -1.14971       -0.961727E-01    -1.08157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18271079     iterations=    10 aa    -0.955657         2.12805       -0.406727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52238450     iterations=    12 aa    -0.684652        -2.18137        0.712701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31189375     iterations=    10 aa     -2.63524         1.32027        0.630565E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79116379     iterations=    13 aa     -1.03710         1.25285        -2.68144    
guidesymopt> BEST orientation guidesym value     -20.79116379     for aa     -1.149705086       -0.9617265011E-01    -1.081572790     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5879354     RMS=    0.7209028830E-02
guidesymcheck> mean and sd:         0.4477856285        0.4250814139 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.0733109515        2.0733109515       -3.5912888014
      37        2.0924745179        2.0924745179       -3.1751353024
guidesymcheck> suggest replacing atom       37 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7846 E=     -119.4866187272 steps=   67 RMS= 0.74722E-02                               t=      480.4
guidesymcheck> suggest replacing atom       21 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7847 E=     -120.1822830118 steps=  214 RMS= 0.56002E-02                               t=      480.5
guidesymcheck> mean and sd:         0.4248327123        0.3474269145 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7848 E=    -120.183025062573     steps=   87 RMS= 0.62590E-02 Markov E=    -120.587935368118     t=      480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7849 E=    -119.690139261757     steps=  122 RMS= 0.65686E-02 Markov E=    -120.587935368118     t=      480.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7850 E=    -119.157739684607     steps=  106 RMS= 0.52137E-02 Markov E=    -120.587935368118     t=      480.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7851 E=    -119.860234831230     steps=  115 RMS= 0.73106E-02 Markov E=    -120.587935368118     t=      480.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7852 E=    -119.802354232483     steps=   68 RMS= 0.75994E-02 Markov E=    -120.587935368118     t=      480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7853 E=    -120.227869984401     steps=  101 RMS= 0.62795E-02 Markov E=    -120.587935368118     t=      480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7854 E=    -120.436878409412     steps=   61 RMS= 0.76255E-02 Markov E=    -120.587935368118     t=      480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7855 E=    -120.585650676630     steps=   49 RMS= 0.76448E-02 Markov E=    -120.587935368118     t=      480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7856 E=    -120.139068783876     steps=   70 RMS= 0.53791E-02 Markov E=    -120.585650676630     t=      480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7857 E=    -120.551552761578     steps=  154 RMS= 0.57097E-02 Markov E=    -120.585650676630     t=      481.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7858 E=    -120.737375670091     steps=   72 RMS= 0.78262E-02 Markov E=    -120.585650676630     t=      481.1
guidesymopt> initial guidesym value for identity orientation=    -20.11154159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50039045    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50039045     iterations=    13 aa    -0.777912        -2.12417        0.647584    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64444742     iterations=    20 aa    -0.884953         1.60164        -2.88356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11555753     iterations=     8 aa     0.484723         1.91620         2.19710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14201757     iterations=    11 aa     -2.40781         1.24047       -0.136232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28311837     iterations=    13 aa    -0.685187       -0.817140       -0.765197    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64444742     iterations=    13 aa    -0.816574E-01     2.23409         1.13151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11555753     iterations=    16 aa      1.45775       -0.571027E-01    0.136537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07620265     iterations=     9 aa     -1.04244        -2.30636       -0.383711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39091061     iterations=    15 aa     0.882451       -0.496090        -2.45443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02395108     iterations=    13 aa    -0.639476         1.44621        -2.01098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28155245     iterations=    15 aa     0.817216E-01     1.21737       -0.754209E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08922073     iterations=    12 aa      1.00697       -0.711738        0.891145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50039045     iterations=    12 aa      1.04109       -0.131135        -1.39409    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64444742     iterations=    18 aa      1.75710         1.01118       -0.182442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62106718     iterations=    16 aa      2.56513        0.496042        0.909021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50039045     iterations=    23 aa     0.733256        0.616405        0.117451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62106718     iterations=    12 aa      1.61139        -1.74823        0.283514E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06919260     iterations=    19 aa    -0.557608         2.12878        -1.36184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34563915     iterations=     7 aa    -0.970618E-01     2.91323       -0.183876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49750203     iterations=    20 aa     -1.68074         1.16807        0.165449E-01
guidesymopt> BEST orientation guidesym value     -20.64444742     for aa      1.757101008         1.011175718       -0.1824420405     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7373757     RMS=    0.7826187153E-02
guidesymcheck> mean and sd:         0.4671621605        0.3784890410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7502053961        1.7502053961       -3.6263579306
guidesymcheck> mean and sd:         0.4710961047        0.4259405529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.2782217702        3.3363179494       -3.5406025145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7859 E=    -120.567792479455     steps=   72 RMS= 0.65896E-02 Markov E=    -120.737375670091     t=      481.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7860 E=    -120.734615117446     steps=   78 RMS= 0.67184E-02 Markov E=    -120.737375670091     t=      481.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7861 E=    -119.078089966321     steps=  117 RMS= 0.74447E-02 Markov E=    -120.734615117446     t=      481.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7862 E=    -119.618983803126     steps=  102 RMS= 0.78739E-02 Markov E=    -120.734615117446     t=      481.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7863 E=    -119.097200302292     steps=  101 RMS= 0.65698E-02 Markov E=    -120.734615117446     t=      481.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7864 E=    -120.733858021557     steps=   81 RMS= 0.69365E-02 Markov E=    -120.734615117446     t=      481.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.92615625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43312372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40935863     iterations=    12 aa     -2.45163        0.845534        -1.05932    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48596879     iterations=    10 aa    -0.820213        0.119347         1.27478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91805418     iterations=     5 aa      1.61268        0.126582       -0.849712E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38961492     iterations=     8 aa    -0.171923        -1.31110        -1.91113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13893612     iterations=    12 aa    -0.165299       -0.354466E-01    -1.15523    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48596879     iterations=    23 aa     0.371585        0.885282        -2.16271    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48596879     iterations=    15 aa     0.130299        0.870265        -1.70312    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48596879     iterations=    13 aa    -0.990622        -2.45845       -0.974485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98052034     iterations=    12 aa     -1.01614        0.896315        -1.30701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16201704     iterations=    12 aa     -1.64107        0.730213        0.555358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43312372     iterations=    17 aa     0.506796        -2.30456         1.09893    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50163711     iterations=    10 aa      1.67786         1.12655       -0.138696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43312372     iterations=    15 aa     -2.16306       -0.441375       -0.687708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98489440     iterations=    23 aa     0.731338         1.13882        -1.64992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38961492     iterations=    19 aa     -1.63457         1.22581       -0.352918E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38961492     iterations=    28 aa    -0.129358E-02    -1.26734        -1.69187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43312372     iterations=    14 aa     0.168427         1.06484         1.12329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09231327     iterations=    11 aa      1.19084        0.603390        0.195344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37582152     iterations=    10 aa     0.782314       -0.118093        -1.16279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43312372     iterations=    13 aa      1.10703        -2.23722         1.31124    
guidesymopt> BEST orientation guidesym value     -20.50163711     for aa      1.677858182         1.126551731       -0.1386963984     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7338580     RMS=    0.6936522791E-02
guidesymcheck> mean and sd:         0.5084890383        0.4656448345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.5016046273        2.5016046273       -3.2223909647
guidesymcheck> mean and sd:         0.5175641930        0.5030680864 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.0756805331        4.5772851604       -3.2223909647
      20        2.4710106048        4.2583564137       -3.4076024001
guidesymcheck> suggest replacing atom       20 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7865 E=     -119.5454090370 steps=   75 RMS= 0.71271E-02                               t=      481.5
guidesymcheck> suggest replacing atom       37 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7866 E=     -120.7333588578 steps=   67 RMS= 0.63461E-02                               t=      481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7867 E=    -120.773090464791     steps=  101 RMS= 0.67190E-02 Markov E=    -120.733858021557     t=      481.6
guidesymopt> initial guidesym value for identity orientation=    -19.73468126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63000482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28256614     iterations=    13 aa      2.35137         1.28916         1.10914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05896183     iterations=    12 aa    -0.557048E-01   -0.186069         1.23506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09145641     iterations=     9 aa     0.497885       -0.740902       -0.616966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87993215     iterations=     9 aa    -0.649950        0.965191        0.411917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88325335     iterations=    10 aa     0.734659E-01    0.779910         3.04624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87334203     iterations=    26 aa      2.65665       -0.202838        -1.45438    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63000482     iterations=    12 aa     -1.13023       -0.222216       -0.920044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20040471     iterations=    19 aa      1.62066        -1.46056       -0.118536    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63000482     iterations=    10 aa     0.962414        -1.27359         2.58161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88325335     iterations=     6 aa     -1.82547        -2.11214        0.585590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10562369     iterations=    10 aa     0.305583       -0.267208        -2.76211    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20040471     iterations=    11 aa      1.74781        -1.30169       -0.124041E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06047717     iterations=    11 aa      1.42510        -1.52815         1.34257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94071502     iterations=    12 aa     -1.10828       -0.748682        -1.78385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20040471     iterations=    10 aa      2.28703        0.176299        0.777149    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63000482     iterations=    10 aa      2.15749       -0.875852        -1.27754    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63000482     iterations=     8 aa      2.15511       -0.891600        -1.28396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94640958     iterations=    11 aa     0.269173       -0.444446        0.150240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02380956     iterations=     9 aa     0.739545       -0.351624        0.708656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25849815     iterations=    26 aa    -0.799972        0.882440         3.02827    
guidesymopt> BEST orientation guidesym value     -20.63000482     for aa     -1.239082809        0.4154153760        -1.818776110     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7730905     RMS=    0.6718957380E-02
guidesymcheck> mean and sd:         0.4694937222        0.4448412306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1719073412        2.1719073412       -3.5048055488
guidesymcheck> mean and sd:         0.4393507789        0.3464799111 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7868 E=    -119.634664134752     steps=  106 RMS= 0.67096E-02 Markov E=    -120.773090464791     t=      481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7869 E=    -120.125406968496     steps=   64 RMS= 0.67692E-02 Markov E=    -120.773090464791     t=      481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7870 E=    -120.048510991530     steps=  126 RMS= 0.70403E-02 Markov E=    -120.773090464791     t=      481.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7871 E=    -119.596127510235     steps=   70 RMS= 0.70566E-02 Markov E=    -120.773090464791     t=      481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7872 E=    -120.772666697418     steps=   84 RMS= 0.65198E-02 Markov E=    -120.773090464791     t=      481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7873 E=    -119.647665069612     steps=  137 RMS= 0.64313E-02 Markov E=    -120.772666697418     t=      482.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7874 E=    -120.705607090074     steps=   65 RMS= 0.75958E-02 Markov E=    -120.772666697418     t=      482.0
guidesymopt> initial guidesym value for identity orientation=    -19.90131949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35955588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33513915     iterations=    13 aa     -1.76971         2.07811        -1.53619    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35955588     iterations=    13 aa     -2.55582        -1.65616        -1.30478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33513915     iterations=     9 aa    -0.207762         1.20231         1.87627    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92212268     iterations=    12 aa     -1.49937         1.53478        0.878834    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46888328     iterations=    14 aa     0.744343         1.94227        0.588355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91726239     iterations=    10 aa     -2.50285        -1.98514       -0.574926    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46888328     iterations=    11 aa     0.311771        -1.29665         1.88377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33513915     iterations=    12 aa    -0.307240        -2.22218        0.849134    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03608217     iterations=     8 aa     0.712355E-01     1.17152       -0.681711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21869334     iterations=    22 aa     0.741754        0.159756       -0.476795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05097028     iterations=     7 aa      2.24434         1.36662         1.51917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17102984     iterations=     8 aa     -2.91903       -0.358194       -0.197713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33513915     iterations=    14 aa     -1.99119         1.66497        -1.43761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02813271     iterations=    15 aa     -1.60999       -0.453257        0.492722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26200925     iterations=     7 aa      1.27104       -0.531176        0.658068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90829043     iterations=    16 aa     -1.52849       -0.196249       -0.464016    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.46888328     iterations=    13 aa     -1.24040        0.694789        -2.16342    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46888328     iterations=    18 aa    -0.615719       -0.941200        0.462047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99848237     iterations=    16 aa     0.377947E-01     2.65474       -0.325106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33513915     iterations=     9 aa     0.730552        0.720912        0.151133    
guidesymopt> BEST orientation guidesym value     -20.46888328     for aa     0.7443431859         1.942273085        0.5883545750     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7056071     RMS=    0.7595771700E-02
guidesymcheck> mean and sd:         0.5080869379        0.4271312888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.1838474448        2.1838474448       -3.5949500602
guidesymcheck> mean and sd:         0.4953431242        0.4178776376 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7875 E=    -120.401714748164     steps=   90 RMS= 0.77664E-02 Markov E=    -120.705607090074     t=      482.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7876 E=    -120.018004698795     steps=  121 RMS= 0.58370E-02 Markov E=    -120.705607090074     t=      482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7877 E=    -119.947036467078     steps=  139 RMS= 0.63373E-02 Markov E=    -120.705607090074     t=      482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7878 E=    -118.791063045778     steps=  128 RMS= 0.72641E-02 Markov E=    -120.705607090074     t=      482.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7879 E=    -119.409256011984     steps=  235 RMS= 0.60071E-02 Markov E=    -120.705607090074     t=      482.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7880 E=    -120.733849997007     steps=   53 RMS= 0.64714E-02 Markov E=    -120.705607090074     t=      482.5
guidesymopt> initial guidesym value for identity orientation=    -19.83574157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50649118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36987709     iterations=     9 aa     0.496518E-01     2.18563         1.02693    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50649118     iterations=    12 aa     -1.57693        -1.41112       -0.621774E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41204673     iterations=    31 aa      2.55650        0.404894        0.851133    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50649118     iterations=    14 aa    -0.137812E-01     1.13475         1.44616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41204673     iterations=     8 aa    -0.878483       -0.610565         2.66574    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91968322     iterations=     9 aa     -1.57886       -0.638653        -2.03416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11104823     iterations=    15 aa     0.420653         2.86675       -0.289683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32271264     iterations=    10 aa     0.591869        -1.21649       -0.558676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15526222     iterations=    11 aa     -1.57336         1.37079        -1.45433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24566289     iterations=    27 aa     -1.01621        -2.72884        0.192043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41204673     iterations=    14 aa     0.604004E-01    0.842578        -1.56082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20118055     iterations=    11 aa    -0.300119         2.36098       -0.814217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14376366     iterations=    10 aa      2.67363       -0.526276        -1.48857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08964041     iterations=     8 aa     -1.44183       -0.288155        0.901095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05047653     iterations=    12 aa     -1.86586       -0.726538        -1.30226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24566289     iterations=     8 aa     0.265714        0.492549E-01   -0.994899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11104823     iterations=    17 aa     0.141552       -0.269212       -0.162467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89906612     iterations=     9 aa     -1.23465        0.234048       -0.425301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02840582     iterations=    16 aa     0.766159         1.38631       -0.931858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32271264     iterations=    10 aa     0.566064        -1.23201       -0.595900    
guidesymopt> BEST orientation guidesym value     -20.50649118     for aa     -2.211788967         1.197033101        -1.356609261     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7338500     RMS=    0.6471391889E-02
guidesymcheck> mean and sd:         0.4771996171        0.2911951554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4980553088        0.3596471492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.2811480405        2.6006085602       -3.2107966312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7881 E=    -119.765803294525     steps=   74 RMS= 0.58842E-02 Markov E=    -120.733849997007     t=      482.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7882 E=    -120.559942459720     steps=  145 RMS= 0.65387E-02 Markov E=    -120.733849997007     t=      482.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7883 E=    -120.230744533127     steps=  129 RMS= 0.62731E-02 Markov E=    -120.733849997007     t=      482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7884 E=    -119.840967381878     steps=   77 RMS= 0.67123E-02 Markov E=    -120.733849997007     t=      482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7885 E=    -120.667907136936     steps=  117 RMS= 0.69510E-02 Markov E=    -120.733849997007     t=      482.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7886 E=    -120.732461084794     steps=   67 RMS= 0.63341E-02 Markov E=    -120.733849997007     t=      482.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7887 E=    -120.067631141760     steps=   65 RMS= 0.78473E-02 Markov E=    -120.732461084794     t=      482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7888 E=    -120.732562286642     steps=   53 RMS= 0.69939E-02 Markov E=    -120.732461084794     t=      482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7889 E=    -119.652012928525     steps=   85 RMS= 0.72652E-02 Markov E=    -120.732562286642     t=      482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7890 E=    -120.059775469909     steps=  111 RMS= 0.75973E-02 Markov E=    -120.732562286642     t=      483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7891 E=    -120.151973358162     steps=   86 RMS= 0.58071E-02 Markov E=    -120.732562286642     t=      483.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7892 E=    -120.732825485348     steps=   75 RMS= 0.77168E-02 Markov E=    -120.732562286642     t=      483.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7893 E=    -118.832604668469     steps=  130 RMS= 0.71618E-02 Markov E=    -120.732825485348     t=      483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7894 E=    -120.736843994198     steps=   66 RMS= 0.65951E-02 Markov E=    -120.732825485348     t=      483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7895 E=    -119.441947425482     steps=  110 RMS= 0.77855E-02 Markov E=    -120.736843994198     t=      483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7896 E=    -120.737743770697     steps=   61 RMS= 0.77970E-02 Markov E=    -120.736843994198     t=      483.3
guidesymopt> initial guidesym value for identity orientation=    -19.90179850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48042678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32877222     iterations=    26 aa    -0.822412        0.721929        0.258634    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33233173     iterations=    17 aa     0.205316        -2.24671         1.05879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12260166     iterations=    12 aa     -1.12300         2.60400       -0.536941E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96379964     iterations=    11 aa     -2.44424         1.12317       -0.155350    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57178136     iterations=    14 aa      2.11807        0.878112E-01   -0.841814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32877222     iterations=    15 aa    -0.858911        0.682550        0.346508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47328946     iterations=    15 aa      1.18375        0.158713         1.37636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47328946     iterations=    18 aa      1.16123        0.803229E-02     1.15438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34929619     iterations=    10 aa     0.961045       -0.224108        -1.95499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12260166     iterations=    20 aa     0.515459E-01     2.86948       -0.231608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93162015     iterations=    10 aa      1.75223       -0.838881       -0.671301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32877222     iterations=    23 aa     0.751339        -1.93613       -0.415868    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57178136     iterations=    15 aa    -0.128495        -1.22444         1.32082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31143535     iterations=    10 aa     0.827380       -0.147498        -1.37894    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57178136     iterations=    11 aa     -1.20992        0.925605        -2.35627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12468471     iterations=    15 aa     0.774441        -3.12463       -0.220767    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57178136     iterations=    14 aa     -1.26637        0.518591        -1.93148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83668625     iterations=    14 aa     -1.35326       -0.807334        -1.77669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83668625     iterations=    12 aa      2.35898        0.341616        -1.85147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86733501     iterations=    13 aa      1.66210       -0.320073       -0.935920    
guidesymopt> BEST orientation guidesym value     -20.57178136     for aa     -1.266367058        0.5185909155        -1.931481594     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7377438     RMS=    0.7797016795E-02
guidesymcheck> mean and sd:         0.5085125333        0.4632843403 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.9420662798        1.9420662798       -3.1966859531
      18        1.9615545719        1.9615545719       -3.5559758084
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7897 E=     -119.8061251620 steps=   56 RMS= 0.70555E-02                               t=      483.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7898 E=     -119.6967554905 steps=   55 RMS= 0.58172E-02                               t=      483.4
guidesymcheck> mean and sd:         0.4814139872        0.3796755638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6383264970        3.3305818474       -3.3234605414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7899 E=    -118.983239225570     steps=   82 RMS= 0.63419E-02 Markov E=    -120.737743770697     t=      483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7900 E=    -120.555206039341     steps=   65 RMS= 0.75432E-02 Markov E=    -120.737743770697     t=      483.5
guidesymopt> initial guidesym value for identity orientation=    -19.96508054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68732324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68732324     iterations=    12 aa     0.574002         1.99589        0.726060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27849013     iterations=    16 aa      1.25432        -1.52352       -0.311907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55951408     iterations=    16 aa      2.38879         1.06269         1.05731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55951408     iterations=    13 aa      1.96067        -1.23779        0.183903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46866689     iterations=    13 aa     -2.42014        0.458714E-01   -0.522863    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46866689     iterations=    18 aa     0.534144        0.591900        0.581637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55951408     iterations=    17 aa     -1.88735        -2.14641        -1.25894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98608575     iterations=     7 aa    -0.445080E-01     2.15913         2.06098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21605085     iterations=     9 aa      1.30780        -2.89061       -0.294064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13183308     iterations=     7 aa     0.254846       -0.150807         1.15115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36254804     iterations=    12 aa    -0.796028         2.21256       -0.677364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27849013     iterations=    11 aa      2.08565        0.281752        0.990621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53726684     iterations=     7 aa     -2.22285        0.159948        0.914410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50020245     iterations=    10 aa     0.912385       -0.999907       -0.964247E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11193618     iterations=    10 aa      1.92043        0.960759         1.92489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02682400     iterations=    15 aa     -1.84483        -1.64008        -1.54807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21605085     iterations=    13 aa     -2.76072         1.61665        0.283497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25754330     iterations=    10 aa     -1.30307        -1.54629        0.106691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25754330     iterations=    11 aa     0.210173         1.16734         1.07669    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68732324     iterations=    26 aa     0.460390        -1.34659         2.05172    
guidesymopt> BEST orientation guidesym value     -20.68732324     for aa     0.4603903976        -1.346585718         2.051720319     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5552060     RMS=    0.7543246614E-02
guidesymcheck> mean and sd:         0.4692663863        0.4174669966 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.9139979948        1.9139979948       -3.6174969569
      18        1.9534413199        1.9534413199       -3.7059802670
guidesymcheck> suggest replacing atom       18 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7901 E=     -120.5559568492 steps=   27 RMS= 0.67513E-02                               t=      483.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7902 E=     -120.2819014012 steps=  114 RMS= 0.64206E-02                               t=      483.6
guidesymcheck> mean and sd:         0.4605375360        0.3665591244 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7903 E=    -119.439741457659     steps=   61 RMS= 0.72364E-02 Markov E=    -120.555206039341     t=      483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7904 E=    -119.686906045353     steps=   91 RMS= 0.57586E-02 Markov E=    -120.555206039341     t=      483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7905 E=    -120.754658893988     steps=  142 RMS= 0.68599E-02 Markov E=    -120.555206039341     t=      483.8
guidesymopt> initial guidesym value for identity orientation=    -19.96504656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49195975    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07506062     iterations=    14 aa    -0.311435        -1.94285       -0.259993    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14659555     iterations=    11 aa      2.98682        0.469258       -0.236988E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46917732     iterations=    13 aa     -1.14337         1.16264        -2.59895    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49195975     iterations=     6 aa     0.791758         1.08573        -2.54666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09019807     iterations=    14 aa     0.357735       -0.722577         2.24129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46917732     iterations=    10 aa      2.14134        0.439406E-01   -0.878358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14659555     iterations=    13 aa    -0.121553        0.210323E-01   -0.916981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01380487     iterations=     9 aa    -0.871111        0.394790E-01   -0.605011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31576199     iterations=    11 aa     -2.28840       -0.792343       -0.516688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46917732     iterations=     9 aa     0.111209         2.16545        0.961455    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49195975     iterations=    12 aa     -1.10588       -0.301013         1.89813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12753881     iterations=     8 aa    -0.879594         1.28912        -1.01055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09019807     iterations=    14 aa     -1.62101         2.33335        0.910754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31576199     iterations=     8 aa     0.794426        0.233916        -1.11669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09019807     iterations=     7 aa    -0.303066       -0.568979        0.425593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.62957380     iterations=     8 aa      1.01333        -1.75287         1.55436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98958801     iterations=     8 aa     -2.25878       -0.685976       -0.763181E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01380487     iterations=     9 aa    -0.770926        0.633956        -1.79540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31576199     iterations=    26 aa     0.477677        -2.48191        0.806914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39287924     iterations=    18 aa     0.169367       -0.938789        -1.42631    
guidesymopt> BEST orientation guidesym value     -20.49195975     for aa      2.296431156       -0.1258387664        0.7944310006     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7546589     RMS=    0.6859934392E-02
guidesymcheck> mean and sd:         0.4650450670        0.3173464972 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384894381        0.2773331150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3197080999        2.6486878958       -3.1735452046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7906 E=    -120.211159066104     steps=   96 RMS= 0.52897E-02 Markov E=    -120.754658893988     t=      483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7907 E=    -120.890339800535     steps=   82 RMS= 0.78239E-02 Markov E=    -120.754658893988     t=      483.9
guidesymopt> initial guidesym value for identity orientation=    -19.94736448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11852258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65776532     iterations=    13 aa     -1.08237         2.27078         1.53988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21989427     iterations=    15 aa     -1.12607         1.33657        -2.14425    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99633127     iterations=    14 aa     -1.01186       -0.123424         1.61218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21859353     iterations=    10 aa     0.414618        0.245412        0.160930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15598329     iterations=     9 aa     -1.90758         1.13555        0.985961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26565850     iterations=    16 aa     0.801712       -0.326468        -2.24987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97899592     iterations=     9 aa      1.39018        0.975488        -1.95921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08750011     iterations=     7 aa      1.33685        -1.02748       -0.506160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39945596     iterations=     7 aa     -1.64135         1.23423        0.321904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65776532     iterations=    10 aa      1.97445        0.571808       -0.433278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21989427     iterations=    11 aa     0.934588         1.63554        0.831872    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99633127     iterations=    18 aa      2.38529        0.708209         1.03899    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99633127     iterations=    10 aa    -0.530740        -2.42851        -1.03505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19943141     iterations=    17 aa     -1.53323        0.561560         2.37809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65776532     iterations=    22 aa    -0.744953         2.30333         1.43300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06540720     iterations=     9 aa      1.29680        0.349997        0.718168    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99633127     iterations=    12 aa      2.06859       -0.920612        0.357752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65776532     iterations=    17 aa    -0.714458       -0.868607        0.455982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65776532     iterations=    23 aa      1.05397         1.77766        0.510762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90170780     iterations=     7 aa      1.38507        0.582972        0.397123    
guidesymopt> BEST orientation guidesym value     -20.99633127     for aa    -0.5307395156        -2.428513222        -1.035054942     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8903398     RMS=    0.7823876919E-02
guidesymcheck> mean and sd:         0.3972647596        0.3539533637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8903792560        1.8903792560       -3.0494295076
guidesymcheck> mean and sd:         0.3588917582        0.2753986461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5219372098        1.7969507987       -3.2128902158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7908 E=    -119.884507641474     steps=  126 RMS= 0.77317E-02 Markov E=    -120.890339800535     t=      484.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7909 E=    -119.388582417036     steps=  145 RMS= 0.70940E-02 Markov E=    -120.890339800535     t=      484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7910 E=    -120.793377779434     steps=  100 RMS= 0.79586E-02 Markov E=    -120.890339800535     t=      484.2
guidesymopt> initial guidesym value for identity orientation=    -20.05969943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45679030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99888472     iterations=    11 aa     0.723087        -2.16714       -0.524300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26776106     iterations=    10 aa    -0.873339       -0.338022E-01    0.815552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08178944     iterations=     8 aa    -0.589457E-01    0.430108E-03     1.72161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40111725     iterations=    14 aa     0.666847       -0.842443        0.111364E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31011597     iterations=     9 aa    -0.819788       -0.755401       -0.311731E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02383073     iterations=     9 aa      1.45329        0.704354        0.866883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45679030     iterations=    14 aa    -0.858036E-01    -2.36824        0.874694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94285356     iterations=     8 aa     -1.64139        -1.02495        0.491377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31011597     iterations=     7 aa      1.20894         1.63537        0.217246    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99888472     iterations=    11 aa      1.63660        -1.51658        0.146384E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31011597     iterations=    16 aa     0.420123        -1.29222         1.96532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26776106     iterations=     8 aa    -0.831596       -0.531012         1.79603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17936545     iterations=    10 aa     0.583511         1.03057       -0.761783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15008730     iterations=     6 aa      1.17610        -1.65392         1.25911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40111725     iterations=     9 aa      1.28117        0.279333         1.98348    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99888472     iterations=    18 aa    -0.393719        0.843224       -0.693196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98722977     iterations=     9 aa     0.788844        -2.21802        0.918061E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45679030     iterations=     7 aa    -0.868668         1.07865         2.76305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39802544     iterations=     8 aa     -1.92416       -0.928056        0.233199E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33402523     iterations=    11 aa      1.87807        -1.57219        -1.47134    
guidesymopt> BEST orientation guidesym value     -20.99888472     for aa      1.636598918        -1.516576404        0.1463837160E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7933778     RMS=    0.7958563180E-02
guidesymcheck> mean and sd:         0.4110633187        0.3698367212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6896252777        1.6896252777       -3.0168504262
guidesymcheck> mean and sd:         0.3956485123        0.4016078046 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7238365390        1.7745442584       -2.9694947144
      18        2.2675688652        2.8845411861       -3.4781829485
guidesymcheck> suggest replacing atom       18 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7911 E=     -120.0233771767 steps=   70 RMS= 0.60993E-02                               t=      484.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7912 E=     -120.1658619314 steps=  103 RMS= 0.77140E-02                               t=      484.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7913 E=    -119.186575894301     steps=  110 RMS= 0.74838E-02 Markov E=    -120.793377779434     t=      484.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7914 E=    -120.899755556780     steps=  177 RMS= 0.63412E-02 Markov E=    -120.793377779434     t=      484.5
guidesymopt> initial guidesym value for identity orientation=    -20.08065375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92232261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41674985     iterations=    12 aa     0.885506        0.354098       -0.226737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34063083     iterations=     9 aa     0.168301         1.45350       -0.702631E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89515802     iterations=     8 aa     -1.68613        0.250959         1.74904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58694797     iterations=    10 aa     0.862691         1.90563        0.694039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30486470     iterations=     9 aa    -0.478516        0.775778        -1.21045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58694797     iterations=     9 aa     0.835232E-01     2.23256         1.13698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34063083     iterations=     7 aa    -0.111636        -1.67506        0.846696E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19419098     iterations=     7 aa    -0.670974E-01   -0.684861E-01     2.16218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41674985     iterations=    14 aa     -2.20782        0.848771       -0.931565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08772227     iterations=     7 aa     0.100456       -0.405367        -2.85064    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92232261     iterations=    12 aa      1.72102        -1.43217        0.934237E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17006751     iterations=    12 aa      1.14144         1.26317         2.40322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19830280     iterations=    13 aa     0.992044E-01    -1.19682        -1.48121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41674985     iterations=    12 aa     0.292628         1.00767         1.43959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03625284     iterations=     9 aa      1.33520         1.11620         1.88455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58694797     iterations=    11 aa    -0.892943         1.45574        -2.71567    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92232261     iterations=    10 aa     -1.59913        -2.19304        -1.30342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08772227     iterations=     9 aa     0.289253       -0.713441E-02   -0.269991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19830280     iterations=    12 aa      1.16413        0.682352         2.09144    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92232261     iterations=    13 aa     -2.01094        -1.99568        -1.37595    
guidesymopt> BEST orientation guidesym value     -20.92232261     for aa     -1.599132150        -2.193042989        -1.303419992     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8997556     RMS=    0.6341193353E-02
guidesymcheck> mean and sd:         0.4092182657        0.3530789624 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.5425935780        1.5425935780       -3.8017090233
      49        1.6152480035        1.6152480035       -3.2058458651
guidesymcheck> suggest replacing atom       49 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7915 E=     -120.0187630283 steps=   52 RMS= 0.79195E-02                               t=      484.5
guidesymcheck> suggest replacing atom       34 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7916 E=     -119.6058078793 steps=  100 RMS= 0.62742E-02                               t=      484.6
guidesymcheck> mean and sd:         0.3997443188        0.3432292543 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.5235198726        2.5729069004       -2.7389412149
      47        1.6153964413        1.8649226314       -3.1153003359
guidesymcheck> suggest replacing atom       47 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7917 E=     -119.5933154833 steps=   86 RMS= 0.64964E-02                               t=      484.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7918 E=     -120.3484795223 steps=   87 RMS= 0.64111E-02                               t=      484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7919 E=    -120.729838798973     steps=  134 RMS= 0.64402E-02 Markov E=    -120.899755556780     t=      484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7920 E=    -120.930788256651     steps=   81 RMS= 0.63485E-02 Markov E=    -120.899755556780     t=      484.8
guidesymopt> initial guidesym value for identity orientation=    -19.97524971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21698675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17533220     iterations=     8 aa      1.45138        0.855034        -1.53396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34939758     iterations=    16 aa     0.441367        0.841570         1.05071    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21698675     iterations=     9 aa      1.00439        -2.02356       -0.350359    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21698675     iterations=    18 aa      2.24773         1.43601         1.26787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96704194     iterations=     7 aa     0.769294        -1.20729        -1.34794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14286254     iterations=    14 aa     -1.90664        0.482111         2.54620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17533220     iterations=    20 aa     -1.68836       -0.901710        -1.47152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99558053     iterations=     7 aa     0.744429         1.73387         1.91062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49313981     iterations=     7 aa     0.847495E-01    -1.30466         1.82621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49313981     iterations=    17 aa      2.14328       -0.265619       -0.879552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16264556     iterations=    30 aa    -0.175204        -1.25832        -1.86292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49313981     iterations=    11 aa     0.886282        -2.83512        -1.75158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85266619     iterations=    10 aa      1.63701         2.09378       -0.578042E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19278784     iterations=    20 aa      1.99883        -1.07803       -0.903134E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16264556     iterations=    12 aa    -0.506589         2.12106       -0.807052    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21698675     iterations=    14 aa    -0.843107        0.380174        0.673239    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21698675     iterations=    18 aa    -0.142981        0.955558        -1.17995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34939758     iterations=    18 aa    -0.889922         1.17991         3.02354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99558053     iterations=    11 aa     -1.47705        0.775047       -0.599909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17533220     iterations=     9 aa      1.57055        -1.10550         1.48790    
guidesymopt> BEST orientation guidesym value     -21.21698675     for aa    -0.1429807369        0.9555583545        -1.179950981     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9307883     RMS=    0.6348485830E-02
guidesymcheck> mean and sd:         0.3538371746        0.3416289139 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.4066600930        1.4066600930       -3.3447849134
      20        1.7051738416        1.7051738416       -3.0577118274
guidesymcheck> suggest replacing atom       20 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7921 E=     -120.5433487191 steps=   98 RMS= 0.61831E-02                               t=      484.9
guidesymcheck> suggest replacing atom       47 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7922 E=     -119.5948822395 steps=   83 RMS= 0.63254E-02                               t=      484.9
guidesymcheck> mean and sd:         0.3783037998        0.3694028007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6947595258        2.5492696141       -3.2162802469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7923 E=    -119.468770857721     steps=   79 RMS= 0.70225E-02 Markov E=    -120.930788256651     t=      485.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7924 E=    -119.317751079197     steps=  196 RMS= 0.66846E-02 Markov E=    -120.930788256651     t=      485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7925 E=    -120.930899308840     steps=   57 RMS= 0.76849E-02 Markov E=    -120.930788256651     t=      485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7926 E=    -120.930687232756     steps=   59 RMS= 0.55008E-02 Markov E=    -120.930899308840     t=      485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7927 E=    -119.606037340432     steps=   86 RMS= 0.60855E-02 Markov E=    -120.930687232756     t=      485.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7928 E=    -119.549554362086     steps=   88 RMS= 0.68122E-02 Markov E=    -120.930687232756     t=      485.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7929 E=    -120.216536808360     steps=   93 RMS= 0.63714E-02 Markov E=    -120.930687232756     t=      485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7930 E=    -120.359745000999     steps=   77 RMS= 0.72865E-02 Markov E=    -120.930687232756     t=      485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7931 E=    -119.490363744903     steps=  118 RMS= 0.68836E-02 Markov E=    -120.930687232756     t=      485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7932 E=    -120.671376291434     steps=   54 RMS= 0.65730E-02 Markov E=    -120.930687232756     t=      485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7933 E=    -120.930664278773     steps=   98 RMS= 0.75392E-02 Markov E=    -120.930687232756     t=      485.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7934 E=    -120.523367851313     steps=   63 RMS= 0.67190E-02 Markov E=    -120.930664278773     t=      485.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7935 E=    -120.125735483215     steps=   71 RMS= 0.61861E-02 Markov E=    -120.930664278773     t=      485.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7936 E=    -120.377978871686     steps=  139 RMS= 0.64719E-02 Markov E=    -120.930664278773     t=      485.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7937 E=    -120.930790691990     steps=  139 RMS= 0.60246E-02 Markov E=    -120.930664278773     t=      485.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7938 E=    -120.731490033100     steps=   81 RMS= 0.66805E-02 Markov E=    -120.930790691990     t=      485.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7939 E=    -120.414382835904     steps=   89 RMS= 0.46091E-02 Markov E=    -120.930790691990     t=      485.8
guidesymopt> initial guidesym value for identity orientation=    -20.21129103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49036557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98900885     iterations=     8 aa      1.11263       -0.463360         2.44814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30030710     iterations=    16 aa     -1.23264         1.33297        -1.12477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14814882     iterations=     9 aa     0.595009         1.03817        -2.35018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63790017     iterations=    10 aa      2.11589        0.131916       -0.671426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97403817     iterations=    14 aa     -2.33801        -1.31428        0.592465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30531935     iterations=    12 aa     -2.46639       -0.201036        -1.60032    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14814882     iterations=    12 aa     -1.02540       -0.720365E-01     1.60905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70453819     iterations=    13 aa      2.44612         1.37050        -1.68809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63790017     iterations=    18 aa     -1.18130        0.484598        -1.76904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97403817     iterations=    10 aa     -2.02317        -1.88484        0.727090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33266798     iterations=    11 aa     -1.14054        -1.34099       -0.578238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47677338     iterations=    13 aa      1.02445        0.102595E-01    -1.04522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57720694     iterations=     6 aa     0.649881       -0.931862        -2.70800    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14814882     iterations=    12 aa      1.25534        -1.85337       -0.189091    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14814882     iterations=    13 aa    -0.959553        0.153258         1.19200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70453819     iterations=    13 aa    -0.324985E-01    -1.16774        -1.18807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70453819     iterations=    12 aa     0.276977        -1.08139       -0.693614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70453819     iterations=    23 aa      1.32840        0.798559         2.54200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63790017     iterations=    13 aa     -1.69174         2.15005         1.65909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49036557     iterations=     9 aa     -1.50157         2.67994        0.176746    
guidesymopt> BEST orientation guidesym value     -21.14814882     for aa    -0.9595525137        0.1532581490         1.191995661     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4143828     RMS=    0.4609119178E-02
guidesymcheck> mean and sd:         0.3750172854        0.2895134257 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131458006        0.3525646476 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4990915956        1.9766963601       -3.8784156846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7940 E=    -120.057053250824     steps=  126 RMS= 0.79263E-02 Markov E=    -120.414382835904     t=      485.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7941 E=    -120.824529013866     steps=  104 RMS= 0.64529E-02 Markov E=    -120.414382835904     t=      486.0
guidesymopt> initial guidesym value for identity orientation=    -20.20353346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38339032    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38339032     iterations=    12 aa    -0.254946        0.910316       -0.919022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43656989     iterations=    21 aa     -2.37618        0.682167       -0.731166    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28630011     iterations=     9 aa      1.15461        -2.22404         1.20823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29135542     iterations=    12 aa     0.204473        -1.14842        -1.24791    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38339032     iterations=     8 aa     0.617837        -2.20207       -0.530851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74511881     iterations=    13 aa    -0.486636         2.34577         1.35189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27604676     iterations=    16 aa     -1.82354        0.975498         1.10918    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38339032     iterations=     8 aa      2.31880         1.22211         1.23026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14696164     iterations=     9 aa     0.312059        0.163445        0.385429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43656989     iterations=    10 aa     0.824366        0.421478E-01   -0.839865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43656989     iterations=    12 aa    -0.473742         1.06945         2.75915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74511881     iterations=    11 aa    -0.896901         2.33898         1.48676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36563090     iterations=    11 aa     0.450694        -1.82865        0.747190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74511881     iterations=    12 aa      2.02200        -1.21770        -1.29828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35011540     iterations=    12 aa     -1.46865         1.79430       -0.411995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19540773     iterations=    13 aa      2.34772         1.27971       -0.261427    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38339032     iterations=    12 aa      1.75684        -1.38369        0.147539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53942432     iterations=    13 aa     -2.13427         2.25948        0.203321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35011540     iterations=    12 aa    -0.167622         2.51192       -0.980030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31786352     iterations=     9 aa      1.66348        -1.15953        -1.48619    
guidesymopt> BEST orientation guidesym value     -21.38339032     for aa     0.2282005706         1.038700483        -1.812255448     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8245290     RMS=    0.6452918412E-02
guidesymcheck> mean and sd:         0.3425333965        0.2818022576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.2524753341        1.2524753341       -3.7749987234
guidesymcheck> mean and sd:         0.3792169020        0.3485392895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7374345281        2.6955660754       -3.2090739678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7942 E=    -120.824871480424     steps=   55 RMS= 0.79099E-02 Markov E=    -120.824529013866     t=      486.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7943 E=    -120.824719464964     steps=   69 RMS= 0.78234E-02 Markov E=    -120.824871480424     t=      486.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7944 E=    -119.874375658039     steps=  131 RMS= 0.77931E-02 Markov E=    -120.824719464964     t=      486.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7945 E=    -120.518880546977     steps=   87 RMS= 0.62814E-02 Markov E=    -120.824719464964     t=      486.2
guidesymopt> initial guidesym value for identity orientation=    -20.24933775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79950336    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79950336     iterations=    10 aa     0.803648       -0.718475        0.407226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36501144     iterations=     8 aa     -1.36036         1.05086       -0.844610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06246927     iterations=     9 aa     0.265523E-01    -2.34314       -0.819535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36501144     iterations=    22 aa      1.42789        0.587136        0.782391    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35523422     iterations=    11 aa     0.299470E-01     3.00455        0.139147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25163296     iterations=     8 aa     -1.25484         2.19745        0.953735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37886247     iterations=     9 aa     -1.34399       -0.676195        0.273764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06246927     iterations=     6 aa      2.31034       -0.212915        0.752611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52169254     iterations=    10 aa     0.781933        -1.70817        0.941851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58574145     iterations=     8 aa     0.417183         1.97874        0.600407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47471030     iterations=    24 aa     0.103585       -0.465841        -3.17956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37886247     iterations=     9 aa      1.55028       -0.921878        -1.24090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58574145     iterations=     8 aa      2.11255        -1.42738        -1.68289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47954241     iterations=    12 aa     -2.13239        0.850215        -2.37712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39967628     iterations=    10 aa    -0.507645       -0.862346         1.47187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50128028     iterations=    12 aa     0.651120E-01    -1.49661        -1.41176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79950336     iterations=    24 aa     0.458664       -0.971805       -0.315189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06246927     iterations=    12 aa     0.577788E-01     1.04119        -1.53421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47471030     iterations=     9 aa     0.262293       -0.234023        -1.95227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41323333     iterations=    15 aa     0.328620       -0.452631        0.675749    
guidesymopt> BEST orientation guidesym value     -21.06246927     for aa     0.2655230266E-01    -2.343138810       -0.8195354099     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5188805     RMS=    0.6281388807E-02
guidesymcheck> mean and sd:         0.4357951460        0.3877285608 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.7334555019        1.7334555019       -3.2158106301
      53        1.8566463063        1.8566463063       -3.2359285378
guidesymcheck> suggest replacing atom       53 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7946 E=     -119.5642497312 steps=   89 RMS= 0.77863E-02                               t=      486.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7947 E=     -119.4506855284 steps=   73 RMS= 0.79303E-02                               t=      486.3
guidesymcheck> mean and sd:         0.4480313849        0.4238213199 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.9340184968        2.5732110160       -2.2019621481
      33        2.1384517901        2.7046279720       -3.5046155052
guidesymcheck> suggest replacing atom       33 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7948 E=     -119.5806744670 steps=   60 RMS= 0.72940E-02                               t=      486.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7949 E=     -118.5587394146 steps=   50 RMS= 0.69741E-02                               t=      486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7950 E=    -118.946343703844     steps=   82 RMS= 0.75728E-02 Markov E=    -120.518880546977     t=      486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7951 E=    -119.349932777584     steps=  121 RMS= 0.65076E-02 Markov E=    -120.518880546977     t=      486.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7952 E=    -119.205244159274     steps=  129 RMS= 0.67786E-02 Markov E=    -120.518880546977     t=      486.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7953 E=    -118.547514919451     steps=  110 RMS= 0.77212E-02 Markov E=    -120.518880546977     t=      486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7954 E=    -119.657255974043     steps=   67 RMS= 0.70039E-02 Markov E=    -120.518880546977     t=      486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7955 E=    -120.518492144483     steps=   72 RMS= 0.77741E-02 Markov E=    -120.518880546977     t=      486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7956 E=    -120.242219300744     steps=  128 RMS= 0.76552E-02 Markov E=    -120.518492144483     t=      486.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7957 E=    -119.467515238909     steps=   66 RMS= 0.63254E-02 Markov E=    -120.518492144483     t=      486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7958 E=    -119.405018557004     steps=  120 RMS= 0.61300E-02 Markov E=    -120.518492144483     t=      486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7959 E=    -120.311281999115     steps=   98 RMS= 0.78302E-02 Markov E=    -120.518492144483     t=      487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7960 E=    -120.114069061034     steps=   77 RMS= 0.62532E-02 Markov E=    -120.518492144483     t=      487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7961 E=    -120.518621631011     steps=   48 RMS= 0.72434E-02 Markov E=    -120.518492144483     t=      487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7962 E=    -119.755493426252     steps=   88 RMS= 0.72932E-02 Markov E=    -120.518621631011     t=      487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7963 E=    -120.518977029287     steps=   64 RMS= 0.78474E-02 Markov E=    -120.518621631011     t=      487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7964 E=    -120.332318910106     steps=   75 RMS= 0.76403E-02 Markov E=    -120.518977029287     t=      487.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7965 E=    -119.061828105788     steps=  115 RMS= 0.74605E-02 Markov E=    -120.518977029287     t=      487.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7966 E=    -120.190736101629     steps=  123 RMS= 0.65539E-02 Markov E=    -120.518977029287     t=      487.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7967 E=    -119.388891124390     steps=  102 RMS= 0.76029E-02 Markov E=    -120.518977029287     t=      487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7968 E=    -118.381073675893     steps=   75 RMS= 0.70800E-02 Markov E=    -120.518977029287     t=      487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7969 E=    -119.656170770266     steps=   88 RMS= 0.56444E-02 Markov E=    -120.518977029287     t=      487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7970 E=    -120.374971495383     steps=  113 RMS= 0.79976E-02 Markov E=    -120.518977029287     t=      487.5
guidesymopt> initial guidesym value for identity orientation=    -19.92115752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41013562    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67094206     iterations=    13 aa      2.12546       -0.634458        0.526078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47276527     iterations=    20 aa      1.21794         1.46385        0.226072    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67094206     iterations=    18 aa    -0.100621         1.05093        -1.31678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66594903     iterations=     9 aa     -1.19328         1.71232        0.249581E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03737835     iterations=    18 aa      1.09774       -0.530620         2.19135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49439038     iterations=    11 aa     0.416512        -1.64901        -2.09306    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74311687     iterations=    30 aa     0.809210       -0.267059        -2.34983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47276527     iterations=    12 aa      1.57051         1.07075       -0.152299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16862317     iterations=    11 aa    -0.228089        -1.38022        -2.57864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66594903     iterations=    13 aa     -1.70044        -2.62101         1.67050    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74311687     iterations=    17 aa     0.620783        0.287048       -0.921910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27664867     iterations=    10 aa    -0.484658E-01     2.67820       -0.190489    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74311687     iterations=     9 aa     0.505883        0.429319       -0.401421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99463529     iterations=    11 aa     -1.31728        0.648689       -0.351382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16862317     iterations=    10 aa     0.894181        0.710739         1.72898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16144430     iterations=    10 aa    -0.759558        0.732723        -1.85417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41013562     iterations=    24 aa      2.17688       -0.489222       -0.920308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22937394     iterations=     9 aa      3.02585        0.754562E-01   -0.222727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54051907     iterations=     8 aa     -1.12895        -2.38224        -1.07614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34808513     iterations=    17 aa      1.68292        0.286502        -2.04530    
guidesymopt> BEST orientation guidesym value     -20.74311687     for aa     0.8092096913       -0.2670592120        -2.349827370     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3749715     RMS=    0.7997563171E-02
guidesymcheck> mean and sd:         0.4801211041        0.4897486560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.8614420109        2.8614420109       -3.4285625136
guidesymcheck> mean and sd:         0.4882263510        0.4912903185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.7846871089        4.6768923074       -3.5408990510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7971 E=    -119.850087963326     steps=  111 RMS= 0.62979E-02 Markov E=    -120.374971495383     t=      487.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7972 E=    -120.153858535143     steps=   66 RMS= 0.72992E-02 Markov E=    -120.374971495383     t=      487.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7973 E=    -120.379092982606     steps=   54 RMS= 0.73038E-02 Markov E=    -120.374971495383     t=      487.7
guidesymopt> initial guidesym value for identity orientation=    -19.94976948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42471591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27123526     iterations=     9 aa     -1.35678         2.30441        0.133889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38131042     iterations=    14 aa     -2.27925       -0.160678        -1.77069    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68804620     iterations=    11 aa     0.482436         1.13941        -2.20077    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77867158     iterations=    24 aa     0.784664       -0.196483        -2.21318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27123526     iterations=    19 aa      2.51746         1.54677       -0.696147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24484713     iterations=    10 aa     0.494363E-01   -0.200716         1.64254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66060669     iterations=     9 aa    -0.513277         2.20495       -0.594193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01933368     iterations=    12 aa     0.514536E-01    -2.10004        -1.81522    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77867158     iterations=    28 aa      2.93731        -1.16524         1.01476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68804620     iterations=    17 aa     -1.00235        0.193359         1.02745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29064643     iterations=    13 aa      2.24332        0.220852         2.04353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68804620     iterations=    10 aa     0.222711        -2.27935       -0.799695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72292869     iterations=    12 aa     -1.03286       -0.988389        -2.43658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66060669     iterations=    10 aa     0.380813       -0.885068       -0.669480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57007602     iterations=    11 aa     0.456210        -1.30872         1.66593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72292869     iterations=     7 aa     0.276703         2.19414       -0.827624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29064643     iterations=    12 aa      1.14259        -1.30404        0.820731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24484713     iterations=    12 aa    -0.241282        0.139990        -3.01598    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17591863     iterations=    10 aa    -0.724491E-01    -3.05314        -1.42005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54672654     iterations=    10 aa     -1.30811        -1.53523         1.22180    
guidesymopt> BEST orientation guidesym value     -20.77867158     for aa     0.7846637191       -0.1964833856        -2.213175363     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3790930     RMS=    0.7303759858E-02
guidesymcheck> mean and sd:         0.4700914297        0.4756894834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.7829490972        2.7829490972       -3.3794750541
guidesymcheck> mean and sd:         0.4876373980        0.4977653477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.8490828457        4.6868268722       -3.6034752112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7974 E=    -120.305344271451     steps=   61 RMS= 0.72726E-02 Markov E=    -120.379092982606     t=      487.8
guidesymopt> initial guidesym value for identity orientation=    -19.99731909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46377519    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51429542     iterations=     8 aa     -1.33202        0.491709E-01    -1.28242    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46377519     iterations=    22 aa      2.14708        0.615285       -0.563075    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65916574     iterations=    11 aa      1.73632        -1.32548        0.101854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50919508     iterations=    16 aa    -0.739981       -0.930279       -0.786902E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51429542     iterations=     8 aa    -0.631704        -1.07484        0.578800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94951104     iterations=     8 aa    -0.157236         1.49298         1.55786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41278841     iterations=    18 aa    -0.519704        -1.72345       -0.255561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51429542     iterations=     7 aa      2.07112       -0.395329        -1.15777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41278841     iterations=    17 aa    -0.748968        -1.65318       -0.444041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63357710     iterations=    12 aa     0.522432        0.705348        0.346223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04824393     iterations=     8 aa      1.46588         1.19809         1.38960    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70482144     iterations=     8 aa     0.155684         2.36075       -0.913988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24728800     iterations=    11 aa     -1.15586         1.96521        0.969878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24728800     iterations=     9 aa    -0.636149       -0.834539       -0.607238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28434470     iterations=    13 aa      1.59732       -0.920877         1.30081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41278841     iterations=     7 aa     -1.02734        -1.53258       -0.676116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63357710     iterations=    12 aa     0.959759       -0.198155E-01    -1.43077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28434470     iterations=    14 aa     -2.03624       -0.176699         2.23095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65916574     iterations=    21 aa     0.109521         1.09520        -1.69518    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77449180     iterations=     6 aa     0.279281        -1.00563       -0.536471    
guidesymopt> BEST orientation guidesym value     -20.77449180     for aa     0.2792805176        -1.005632496       -0.5364708107     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3053443     RMS=    0.7272649499E-02
guidesymcheck> mean and sd:         0.4505041061        0.3794420049 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.8415609745        1.8415609745       -3.5463397891
      53        1.8710843824        1.8710843824       -3.2808567144
guidesymcheck> suggest replacing atom       53 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7975 E=     -120.3133308876 steps=   89 RMS= 0.74823E-02                               t=      487.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7976 E=     -119.5061818310 steps=  106 RMS= 0.59230E-02                               t=      487.9
guidesymcheck> mean and sd:         0.4794053130        0.4567056200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.7231234888        4.5646844633       -2.7737543761
guidesymcheck> new minimum improves the energy from     -120.3053443     to     -120.3133309    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7977 E=    -120.031223035921     steps=  101 RMS= 0.75217E-02 Markov E=    -120.313330887616     t=      488.0
guidesymopt> initial guidesym value for identity orientation=    -20.29866097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92489655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54555743     iterations=    24 aa     -2.46499        0.189847        -1.95381    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15285578     iterations=    11 aa     0.761742        -1.26374        -3.22071    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54555743     iterations=    13 aa    -0.398728         1.30439        0.617400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49142186     iterations=    10 aa    -0.161816       -0.278464E-01    -2.07536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49142186     iterations=    19 aa      2.90907        -1.17512       -0.213956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45918068     iterations=    10 aa     0.557191         2.66513       -0.362145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95341399     iterations=    10 aa      1.24026         1.67506        0.129177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65171339     iterations=    15 aa    -0.124948        -1.94136        -2.42895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95341399     iterations=    11 aa     -1.96669         1.85065         1.58203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03741367     iterations=    13 aa     0.415663        0.945941        -2.20487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75450093     iterations=    12 aa      2.06663        -1.04518        -1.11532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09666389     iterations=    12 aa     0.102362         2.20318       -0.754777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25307868     iterations=     6 aa    -0.547749       -0.759399         1.51290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95341399     iterations=     9 aa      2.25587       -0.967774        -1.35671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95341399     iterations=    23 aa     0.944417        -1.13962         2.50319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32041518     iterations=    10 aa     -1.65268        0.459226        0.927841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37057400     iterations=    10 aa    -0.481112       -0.211166         2.40047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03741367     iterations=    10 aa      2.44944       -0.858584E-01    0.737229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95341399     iterations=    10 aa     -1.14598       -0.112620        -1.30998    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95341399     iterations=    11 aa     0.545856        -1.19970         2.07175    
guidesymopt> BEST orientation guidesym value     -21.15285578     for aa     0.7617423408        -1.263742799        -3.220710709     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3133309     RMS=    0.7521690421E-02
guidesymcheck> mean and sd:         0.4250318028        0.3842973298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.6111202640        2.6111202640       -3.5805375829
guidesymcheck> mean and sd:         0.4059826625        0.3497928133 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.5885483545        2.5851749116       -3.9045955777
      44        2.1604150893        4.7715353532       -3.5805375829
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7978 E=     -118.4313640082 steps=   70 RMS= 0.67723E-02                               t=      488.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7979 E=     -120.1513542992 steps=  148 RMS= 0.76593E-02                               t=      488.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7980 E=    -120.068441926342     steps=  105 RMS= 0.70065E-02 Markov E=    -120.313330887616     t=      488.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7981 E=    -120.012009210048     steps=   85 RMS= 0.74021E-02 Markov E=    -120.313330887616     t=      488.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7982 E=    -120.082476530772     steps=   97 RMS= 0.71384E-02 Markov E=    -120.313330887616     t=      488.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7983 E=    -120.042325440849     steps=  104 RMS= 0.67949E-02 Markov E=    -120.313330887616     t=      488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7984 E=    -119.332356571760     steps=   79 RMS= 0.64973E-02 Markov E=    -120.313330887616     t=      488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7985 E=    -119.924283417063     steps=  100 RMS= 0.77406E-02 Markov E=    -120.313330887616     t=      488.5
guidesymopt> initial guidesym value for identity orientation=    -20.20465611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44641180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30193478     iterations=    26 aa      1.29613        -1.53920        0.788766    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86613340     iterations=    17 aa     0.409709        0.786626        0.620873    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86613340     iterations=    12 aa    -0.363702E-01    -2.41217        0.803582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34905840     iterations=    11 aa     -1.73769       -0.537708        0.669289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44641180     iterations=    10 aa      2.95394        0.602733       -0.101593    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86613340     iterations=    11 aa     0.631588        -2.44766         1.02953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66874483     iterations=    13 aa     -2.71040         1.22134         1.75418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72234004     iterations=     9 aa    -0.911867        0.136951         1.04440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44641180     iterations=    14 aa     0.117316       -0.173820         2.93258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44641180     iterations=    16 aa     -1.52573         2.70813        0.217503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71326517     iterations=     7 aa     0.623153       -0.809339       -0.158688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34905840     iterations=     8 aa      1.25579       -0.589382       -0.456603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44641180     iterations=     8 aa     -1.26797         2.82455        0.212126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07825216     iterations=     8 aa      1.45524         1.21882        -2.31744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49306765     iterations=     9 aa    -0.361244        -2.31963       -0.804835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71326517     iterations=     8 aa     0.931016       -0.466477        0.661078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66874483     iterations=    22 aa    -0.952252         2.15197         1.31914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72234004     iterations=     8 aa    -0.986265       -0.247564         1.76983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71326517     iterations=    11 aa     -1.86353         1.05902        0.366810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71326517     iterations=    20 aa      1.05047       -0.245610         1.08537    
guidesymopt> BEST orientation guidesym value     -20.86613340     for aa     0.6315880468        -2.447663449         1.029532385     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9242834     RMS=    0.7740598991E-02
guidesymcheck> mean and sd:         0.4721730331        0.4031536128 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.9812279910        1.9812279910       -3.5417341510
      44        2.1138795666        2.1138795666       -3.5600493800
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7986 E=     -119.6803100435 steps=   85 RMS= 0.77030E-02                               t=      488.6
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7987 E=     -119.1676450793 steps=   65 RMS= 0.70573E-02                               t=      488.6
guidesymcheck> mean and sd:         0.4236119008        0.2709135620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7988 E=    -119.206545459037     steps=   73 RMS= 0.62999E-02 Markov E=    -119.924283417063     t=      488.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7989 E=    -119.918682301498     steps=  171 RMS= 0.57870E-02 Markov E=    -119.924283417063     t=      488.7
guidesymopt> initial guidesym value for identity orientation=    -20.11054406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30621845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19802651     iterations=    11 aa     0.296274       -0.322757        -1.47306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88520444     iterations=     7 aa      1.41941        -1.96831       -0.982819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41667884     iterations=    14 aa      1.63155         1.56659        0.271297    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59369860     iterations=    17 aa     -2.39611       -0.709222         1.10195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99625669     iterations=    13 aa     -1.10954       -0.401815        -1.85047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53377084     iterations=    12 aa     0.129393        -1.01315         1.51943    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59369860     iterations=    16 aa     0.538954         2.38480        -1.01191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30621845     iterations=    17 aa    -0.350712E-02    0.145944        -2.87395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47012446     iterations=     7 aa      2.03648       -0.759109        0.479254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19254035     iterations=    11 aa      1.54933       -0.225601       -0.173909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53377084     iterations=    23 aa    -0.658942       -0.638973       -0.193522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41667884     iterations=    13 aa      1.99850        -1.63041        -1.15057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05056954     iterations=     6 aa     -1.97736        0.401304E-01    -1.01732    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59369860     iterations=    11 aa     -2.28218        0.379757        0.687234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47012446     iterations=    10 aa     -1.13227       -0.743309         2.39880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23593259     iterations=    13 aa      2.16805       -0.358574        -2.21527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10554565     iterations=    17 aa      1.66433        0.153640        -2.16462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52554770     iterations=    18 aa    -0.616728        -2.32272        0.806922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30621845     iterations=    10 aa      3.03240       -0.228797        0.502214E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53377084     iterations=    11 aa     0.163727        -1.01744         1.57842    
guidesymopt> BEST orientation guidesym value     -20.59369860     for aa     -2.396110855       -0.7092222667         1.101950914     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9186823     RMS=    0.5786999920E-02
guidesymcheck> mean and sd:         0.4501311655        0.3406441723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8184646795        1.8184646795       -3.2046806317
guidesymcheck> mean and sd:         0.4882420146        0.4180821918 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.9792350209        3.7976997005       -3.2046806317
      18        2.1197160410        2.9571292200       -3.5173807522
guidesymcheck> suggest replacing atom       18 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7990 E=     -118.8133833412 steps=   65 RMS= 0.64679E-02                               t=      488.8
guidesymcheck> suggest replacing atom       20 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7991 E=     -119.5495638313 steps=   61 RMS= 0.58185E-02                               t=      488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7992 E=    -119.236063134382     steps=  131 RMS= 0.73343E-02 Markov E=    -119.918682301498     t=      488.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7993 E=    -120.046646622452     steps=  143 RMS= 0.73090E-02 Markov E=    -119.918682301498     t=      489.0
guidesymopt> initial guidesym value for identity orientation=    -20.11151504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27200130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21933798     iterations=     8 aa      1.56594       -0.602963         1.70864    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54857929     iterations=    11 aa     0.753602         1.19991        -2.49661    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54857929     iterations=    14 aa    -0.389202        -2.33520        -1.13089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41488436     iterations=    18 aa     0.823524       -0.374264        -2.36251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19759372     iterations=     6 aa     0.415461        0.766497E-01    0.555291    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59468829     iterations=    16 aa    -0.648312       -0.635855       -0.215260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15020053     iterations=    11 aa     0.869343E-01   -0.576518         1.93966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21933798     iterations=    15 aa    -0.295646E-01     1.72292       -0.173801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95418779     iterations=    10 aa     -1.67394         1.46116       -0.678163    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59468829     iterations=    15 aa     0.640290E-01   -0.987887         1.37726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02158866     iterations=     7 aa      1.79850       -0.728574        -2.36769    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65576392     iterations=    11 aa    -0.421154        -1.07651        -2.07004    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41488436     iterations=    16 aa     -1.94220        -1.49507       -0.143461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59468829     iterations=    26 aa     0.411035        -1.00937         1.95945    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65576392     iterations=    13 aa      1.07358        0.741149         2.54354    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65576392     iterations=    10 aa     -2.21877        -1.49057         1.33385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96189855     iterations=    11 aa      1.88670         1.59040       -0.862298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16389625     iterations=    10 aa      1.56690        0.115937        0.108026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96315367     iterations=    12 aa      1.75317        0.386219         2.17694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44084572     iterations=    14 aa     0.501623        0.834506        0.434971    
guidesymopt> BEST orientation guidesym value     -20.65576392     for aa    -0.4211538781        -1.076506862        -2.070039523     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0466466     RMS=    0.7308974543E-02
guidesymcheck> mean and sd:         0.4569345132        0.3957096379 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.8612868384        1.8612868384       -3.4399642167
      20        2.1151764399        2.1151764399       -3.1436579524
guidesymcheck> suggest replacing atom       20 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7994 E=     -119.5477263232 steps=   52 RMS= 0.63967E-02                               t=      489.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7995 E=     -120.1841159602 steps=  112 RMS= 0.64203E-02                               t=      489.1
guidesymcheck> mean and sd:         0.4316028863        0.3328124172 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6438098141        3.7589862541       -3.1462605605
guidesymcheck> new minimum improves the energy from     -120.0466466     to     -120.1841160    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7996 E=    -119.634919167908     steps=   71 RMS= 0.69596E-02 Markov E=    -120.184115960171     t=      489.2
guidesymopt> initial guidesym value for identity orientation=    -20.01738787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28591644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11714162     iterations=    30 aa      1.18944         1.26315         1.23375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20474684     iterations=    11 aa     0.298685        -1.21796         2.46048    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43681765     iterations=    10 aa      2.23458        0.993948         1.03015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20474684     iterations=     8 aa      2.05475        0.835644       -0.737732E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53352248     iterations=    13 aa    -0.230349        0.937909       -0.880875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20474684     iterations=     8 aa     0.211283        -1.19810         2.34785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89917101     iterations=     8 aa     0.158612        -1.31968       -0.464859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47893665     iterations=    13 aa      1.13131       -0.625731E-01     1.34317    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53352248     iterations=    16 aa    -0.143496        0.970474        -1.05361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06911863     iterations=    15 aa     0.805009         3.06402        0.834664E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00670614     iterations=    12 aa      1.92859        -1.75263         1.76168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19219277     iterations=     8 aa     -1.24293        -1.11252        -1.55730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43681765     iterations=    12 aa    -0.821427        -1.07339         2.69460    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53352248     iterations=    12 aa    -0.787279        0.518436        0.502156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89917101     iterations=     9 aa      1.66789        0.147361         2.06923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00670614     iterations=    11 aa      1.33209        -1.04162        -2.49388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77515432     iterations=    15 aa      2.95398       -0.114767        0.665666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06911863     iterations=    12 aa    -0.317712         3.16926        0.633215E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53352248     iterations=    17 aa    -0.549240        -2.35356       -0.986054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19219277     iterations=    19 aa      1.53410       -0.690906         1.60132    
guidesymopt> BEST orientation guidesym value     -20.53352248     for aa    -0.1434956866        0.9704735026        -1.053611037     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1841160     RMS=    0.6959569827E-02
guidesymcheck> mean and sd:         0.5497872571        0.4677937221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.6731833475        2.6731833475       -3.0970571884
guidesymcheck> mean and sd:         0.4811912174        0.3333730063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.5348914046        2.5201309408       -3.1462605605
      21        1.6286975334        1.6713838367       -3.1150162542
guidesymcheck> suggest replacing atom       21 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7997 E=     -120.2254880402 steps=   82 RMS= 0.76216E-02                               t=      489.2
guidesymcheck> suggest replacing atom       20 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       7998 E=     -119.5173541275 steps=   98 RMS= 0.76766E-02                               t=      489.3
guidesymcheck> new minimum improves the energy from     -120.1841160     to     -120.2254880    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       7999 E=    -119.757063838039     steps=   84 RMS= 0.73028E-02 Markov E=    -120.225488040230     t=      489.3
guidesymopt> initial guidesym value for identity orientation=    -19.95099182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17565780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35612326     iterations=    11 aa     0.744276       -0.982424         2.29420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83607291     iterations=    11 aa      2.46623        0.564770        0.360940E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23654350     iterations=     9 aa    -0.130810        -2.26480       -0.914256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86286774     iterations=    10 aa     -2.01305        0.602265         2.08152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49818045     iterations=    11 aa      1.15216        -2.28883         1.23272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94330137     iterations=     9 aa     -1.87103         1.46445         1.13881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17565780     iterations=    15 aa     -1.52572        -1.79108        0.386101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00160793     iterations=     6 aa    -0.815856        -2.78078       -0.239505    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18898868     iterations=    14 aa    -0.206460        -2.01994         1.99600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94330137     iterations=    13 aa      1.07586         1.87151       -0.466827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94748060     iterations=     7 aa      1.16778         1.13991        -1.55177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83607291     iterations=     9 aa    -0.583966       -0.188546        0.256401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25429246     iterations=    10 aa      1.10096       -0.224614         1.01101    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49818045     iterations=    10 aa     0.703062        0.627767       -0.131080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00160793     iterations=    13 aa    -0.343520        0.594451E-01     2.12876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17565780     iterations=    10 aa     -2.22713         1.19941       -0.909940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89518565     iterations=     6 aa      1.09495        -1.11001       -0.958270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35612326     iterations=     9 aa      2.45212       -0.746124        -1.24585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94748060     iterations=     8 aa      2.05276       -0.377452         1.69569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35612326     iterations=     7 aa    -0.678054E-01     2.28910        0.709909    
guidesymopt> BEST orientation guidesym value     -20.49818045     for aa     0.7030620570        0.6277669701       -0.1310800487     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2254880     RMS=    0.7302804355E-02
guidesymcheck> mean and sd:         0.4846479510        0.3536700956 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4702876853        0.3373485916 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8000 E=    -118.545545154050     steps=  123 RMS= 0.61752E-02 Markov E=    -120.225488040230     t=      489.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8001 E=    -120.229929305566     steps=   77 RMS= 0.75225E-02 Markov E=    -120.225488040230     t=      489.5
guidesymopt> initial guidesym value for identity orientation=    -19.95747664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52119462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87223653     iterations=     7 aa    -0.160580        -1.36926       -0.398439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13155269     iterations=    15 aa     0.708640E-02    0.102408       -0.295799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28331657     iterations=    18 aa    -0.341612         2.34026        0.662718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47644712     iterations=    22 aa     -1.05345         2.03365       -0.512162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47644712     iterations=    15 aa     0.686640       -0.587949       -0.176512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29180568     iterations=    23 aa      2.34104        -1.03482        -1.03227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87143668     iterations=     9 aa     -1.10900         1.27618         1.35783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13155269     iterations=     8 aa     0.335159E-01    0.996185E-01   -0.806257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47644712     iterations=    24 aa     -1.22287         1.91565       -0.418121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28331657     iterations=    14 aa    -0.481337       -0.725616       -0.155726    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52119462     iterations=    10 aa     0.262345        0.986229        0.805015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86856443     iterations=     9 aa     -1.48422        0.939629       -0.356015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13155269     iterations=    12 aa    -0.927420E-01    0.692260E-01     1.69963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87143668     iterations=     9 aa    -0.274381         1.51972        0.530000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22869256     iterations=     9 aa      1.40213         2.50783         1.50365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13155269     iterations=     8 aa     0.136994        0.398878E-01    -2.72963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07251942     iterations=     9 aa     0.963614E-01    -2.06973        -2.50831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87223653     iterations=    10 aa     0.987590        -1.05964         1.04623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63028573     iterations=    11 aa     0.532274        0.285215       -0.190834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93932230     iterations=     8 aa    -0.832818       -0.748286E-01    0.587872    
guidesymopt> BEST orientation guidesym value     -20.52119462     for aa     0.2623449584        0.9862294785        0.8050147092     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2299293     RMS=    0.7522455382E-02
guidesymcheck> mean and sd:         0.4686109404        0.3437555142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4797351172        0.3451251251 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8002 E=    -120.595873934579     steps=  225 RMS= 0.57851E-02 Markov E=    -120.229929305566     t=      489.6
guidesymopt> initial guidesym value for identity orientation=    -19.64941436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09978928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00412471     iterations=     8 aa     0.948481        -1.04011         2.54401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79965666     iterations=    10 aa     -1.36167        0.678448E-02     1.05356    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.09978928     iterations=    12 aa    -0.888112        0.472528        -2.12380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89299091     iterations=    17 aa      1.19490        -1.42729        0.205445    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.09978928     iterations=    13 aa      1.82676        -2.19172        -1.22542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03933032     iterations=    10 aa     0.427003        -1.15743         1.55991    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.26930127     iterations=    12 aa     -2.40005        0.840837E-01    -1.05559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77183981     iterations=     6 aa     -1.39334        -1.89823        0.415328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15636995     iterations=    18 aa      1.01424        0.553267         2.56766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86735321     iterations=     9 aa     -1.15245         1.82118        0.858474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98839167     iterations=    12 aa    -0.963708       -0.593534         2.11756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77183981     iterations=     7 aa     0.852474        0.459828E-01   -0.881647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15636995     iterations=     9 aa      1.01303        0.580576         2.60421    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.26930127     iterations=    14 aa      1.08685        0.972199E-01    -1.57639    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26930127     iterations=    11 aa     0.254520E-01     1.02381         1.08689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98644266     iterations=     9 aa     0.761430        -1.66892        -2.57266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77535849     iterations=    17 aa    -0.852857E-02   -0.193000        0.851995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61034455     iterations=     6 aa      1.62410       -0.946088       -0.668620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86735321     iterations=     9 aa     -2.57334        0.517238         1.61225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09978928     iterations=    12 aa     0.384532         2.42679        0.731520    
guidesymopt> BEST orientation guidesym value     -20.26930127     for aa      1.086849778        0.9721994245E-01    -1.576389077     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5958739     RMS=    0.5785130583E-02
guidesymcheck> mean and sd:         0.5002367172        0.4112940063 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4643801642        0.3325670210 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5784095368        1.9014284352       -3.3442304036
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8003 E=    -119.071590456786     steps=  152 RMS= 0.66516E-02 Markov E=    -120.595873934579     t=      489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8004 E=    -120.636102959599     steps=  119 RMS= 0.70424E-02 Markov E=    -120.595873934579     t=      489.8
guidesymopt> initial guidesym value for identity orientation=    -19.86778190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17225447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98590057     iterations=    20 aa      1.57063         1.53292       -0.399474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03055781     iterations=    13 aa      1.00265       -0.540277        0.328564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80729513     iterations=    19 aa      2.01655        0.703932       -0.450939E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89601499     iterations=    22 aa     -1.27912        -1.10213        -1.18610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95032564     iterations=     8 aa    -0.982809         1.68418        -1.40443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10815400     iterations=     9 aa     -1.45075         2.95641       -0.537669E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10815400     iterations=    18 aa     0.233856        0.618842E-01    -3.10497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89601499     iterations=    10 aa      1.95794       -0.564848         2.03010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95032564     iterations=    14 aa     -1.36819         1.19680       -0.965244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74259634     iterations=    13 aa     -1.40954       -0.581895       -0.776357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05484949     iterations=    14 aa      1.01379       -0.163398        0.245206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01772781     iterations=     9 aa     -2.41412       -0.789801E-01   -0.527281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89601499     iterations=    10 aa     -1.83723       -0.512078        -1.80566    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.17225447     iterations=    24 aa     0.959606        -1.05403         2.55648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15569169     iterations=    14 aa    -0.871243        0.244720        0.588565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15569169     iterations=    12 aa    -0.964237       -0.368065         1.76377    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.24283725     iterations=     7 aa     0.680020        0.639596       -0.334963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92783447     iterations=    19 aa     -1.11184        0.313703        0.952104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07495694     iterations=    17 aa    -0.232126        -1.12367        -1.61860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17225447     iterations=    20 aa     0.337758        -1.13540         1.79977    
guidesymopt> BEST orientation guidesym value     -20.24283725     for aa     0.6800199607        0.6395955924       -0.3349631803     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6361030     RMS=    0.7042362992E-02
guidesymcheck> mean and sd:         0.4697877148        0.3369392364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.5026580374        1.5026580374       -3.3285854109
guidesymcheck> mean and sd:         0.4482990920        0.3081148379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3851328583        1.6576902279       -3.3664087852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8005 E=    -119.585294352568     steps=  176 RMS= 0.56389E-02 Markov E=    -120.636102959599     t=      490.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8006 E=    -120.735738401880     steps=   87 RMS= 0.74596E-02 Markov E=    -120.636102959599     t=      490.0
guidesymopt> initial guidesym value for identity orientation=    -20.12160059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16423699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91046133     iterations=    12 aa     0.622363        -3.10993        0.499475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06532552     iterations=    31 aa      2.06451         1.97101        -1.70187    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39907076     iterations=    17 aa      2.24444        -2.13300        -1.53392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16423699     iterations=    16 aa    -0.501806E-01    0.792481E-01    0.450654    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44957707     iterations=    13 aa     0.759994        -2.31048         1.01142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90713077     iterations=    12 aa    -0.497442        -1.68263         2.18865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93538942     iterations=    10 aa    -0.884754E-01    0.794482       -0.203595E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23781984     iterations=    13 aa      1.39058        -1.94087       -0.423421    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44957707     iterations=    11 aa    -0.267946         1.02911         1.67806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88149691     iterations=    10 aa     0.963275        0.762606        -1.74965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96205002     iterations=     7 aa     0.967094        -1.16187        -2.02607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19966291     iterations=     6 aa    -0.372139        -1.10881        -2.44983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39907076     iterations=     9 aa      2.56275       -0.907375        -1.42555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01426472     iterations=     9 aa     -1.20980        -1.17784        -1.04546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75948501     iterations=     9 aa     -1.94031        -1.84541        0.810349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91046133     iterations=     8 aa     0.315623        0.674335E-01    0.459133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07273917     iterations=    17 aa      1.01878       -0.567973       -0.155890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20855594     iterations=    14 aa    -0.632370        0.681305       -0.355269E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75598403     iterations=     6 aa     0.154716        0.354407        0.384732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98822044     iterations=    18 aa    -0.290387        0.426081        0.182146    
guidesymopt> BEST orientation guidesym value     -20.44957707     for aa     0.7599940702        -2.310475353         1.011420639     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7357384     RMS=    0.7459611408E-02
guidesymcheck> mean and sd:         0.4731090468        0.3275381984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4658174516        1.4658174516       -3.6504589121
guidesymcheck> mean and sd:         0.4623548602        0.3460660607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7056193215        1.9601297960       -3.0983578285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8007 E=    -118.854717467216     steps=   80 RMS= 0.72206E-02 Markov E=    -120.735738401880     t=      490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8008 E=    -120.375967368344     steps=  148 RMS= 0.67476E-02 Markov E=    -120.735738401880     t=      490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8009 E=    -119.851143984202     steps=  148 RMS= 0.72147E-02 Markov E=    -120.735738401880     t=      490.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8010 E=    -119.565095645844     steps=   69 RMS= 0.64231E-02 Markov E=    -120.735738401880     t=      490.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8011 E=    -119.754188985262     steps=   84 RMS= 0.47501E-02 Markov E=    -120.735738401880     t=      490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8012 E=    -119.424687720041     steps=  103 RMS= 0.69700E-02 Markov E=    -120.735738401880     t=      490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8013 E=    -119.654992139502     steps=  118 RMS= 0.70781E-02 Markov E=    -120.735738401880     t=      490.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8014 E=    -120.722947758698     steps=   96 RMS= 0.78557E-02 Markov E=    -120.735738401880     t=      490.5
guidesymopt> initial guidesym value for identity orientation=    -20.09070205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12193415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98241142     iterations=    14 aa     -1.25858        0.462190         1.05544    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38599800     iterations=    11 aa     -1.10895        0.258635        0.982572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99975735     iterations=     5 aa    -0.340913         1.18159       -0.111329    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51701349     iterations=    12 aa      2.85802        -1.06349         1.47554    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08293408     iterations=    15 aa    -0.688055        -1.55788        -2.56969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03640355     iterations=    15 aa     -1.57487       -0.117165E-01   -0.196051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21073016     iterations=    13 aa     0.269894        -1.16223         1.76414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86704507     iterations=    12 aa     0.395650        0.119715        -1.25379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90701978     iterations=    10 aa    -0.675765        -1.12809        -1.46220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98735850     iterations=    12 aa     0.652778         1.57387       -0.534340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97860786     iterations=    13 aa    -0.138826        -2.16291         1.77941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44094868     iterations=     7 aa      1.33517         1.72507       -0.285412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98497403     iterations=    14 aa     -2.49398        0.964857        0.622810E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38599800     iterations=    11 aa      2.22436        0.197702         1.02819    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51701349     iterations=    10 aa    -0.881593        0.932741         2.51005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26504648     iterations=     7 aa     0.257335         1.31113         1.34905    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51701349     iterations=    15 aa    -0.106292         1.01077         1.35899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22921748     iterations=     9 aa     -1.36775         1.89180        0.176786E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08293408     iterations=    11 aa      1.90444         2.17903        -1.84882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13405332     iterations=     6 aa    -0.535631       -0.518942        0.213998    
guidesymopt> BEST orientation guidesym value     -20.51701349     for aa    -0.1062919882         1.010773955         1.358991764     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7229478     RMS=    0.7855711393E-02
guidesymcheck> mean and sd:         0.4635529263        0.3547866018 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.5894536853        1.5894536853       -3.2050693228
      62        1.7112140612        1.7112140612       -3.5468707224
guidesymcheck> suggest replacing atom       62 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8015 E=     -119.4911935318 steps=   78 RMS= 0.73817E-02                               t=      490.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8016 E=     -119.5784907616 steps=   61 RMS= 0.67624E-02                               t=      490.7
guidesymcheck> mean and sd:         0.4614998551        0.3227897277 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8017 E=    -118.928596242645     steps=  129 RMS= 0.77419E-02 Markov E=    -120.722947758698     t=      490.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8018 E=    -118.830171890116     steps=  189 RMS= 0.73687E-02 Markov E=    -120.722947758698     t=      490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8019 E=    -120.277640190676     steps=   75 RMS= 0.74049E-02 Markov E=    -120.722947758698     t=      490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8020 E=    -120.731726113903     steps=   77 RMS= 0.76730E-02 Markov E=    -120.722947758698     t=      490.9
guidesymopt> initial guidesym value for identity orientation=    -20.11615556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33341010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99061247     iterations=    10 aa     -2.54259       -0.556218        -1.26419    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97068787     iterations=    12 aa     -1.10237        -1.26333         1.14510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18761408     iterations=    20 aa      2.50560         1.92647        0.142970    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38935913     iterations=    18 aa     0.830097        0.863609         2.52996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88814208     iterations=    12 aa     0.705002        -2.08679        -1.21812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33341010     iterations=    33 aa     0.983870        0.971083         3.12619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26996409     iterations=    28 aa     -1.17297       -0.378935       -0.827105    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61377836     iterations=    16 aa     0.176237        0.940152        0.808988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18761408     iterations=     8 aa     -1.10742        -2.86754       -0.101000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38935913     iterations=    15 aa     0.914886        0.554480         2.07211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86596460     iterations=     7 aa      1.43835        0.624346        -1.60685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28030451     iterations=    17 aa      1.18757        -1.11849        -2.29274    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61377836     iterations=    27 aa     0.890114        0.388849       -0.991912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97068787     iterations=     7 aa     -1.55322        0.228627       -0.413073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86596460     iterations=     7 aa    -0.850875         1.22497         1.30697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38935913     iterations=    10 aa     -2.16480        0.730928        0.263903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28030451     iterations=    14 aa     -1.19395        -1.53379        0.393023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86596460     iterations=     7 aa    -0.785233        -1.61591       -0.388511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26996409     iterations=    16 aa      2.09467        -1.04541        -1.50556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26996409     iterations=    15 aa    -0.339950         2.13841         1.18891    
guidesymopt> BEST orientation guidesym value     -20.61377836     for aa     0.1762370661        0.9401516431        0.8089877674     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7317261     RMS=    0.7673046985E-02
guidesymcheck> mean and sd:         0.4476214016        0.3459890290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5835216348        1.5835216348       -3.5399105732
guidesymcheck> mean and sd:         0.4427006562        0.3254920170 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8021 E=    -120.321632059007     steps=  105 RMS= 0.77660E-02 Markov E=    -120.731726113903     t=      491.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8022 E=    -120.733151529494     steps=   63 RMS= 0.67730E-02 Markov E=    -120.731726113903     t=      491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8023 E=    -119.924057149255     steps=   90 RMS= 0.70040E-02 Markov E=    -120.733151529494     t=      491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8024 E=    -119.888092883461     steps=  196 RMS= 0.66098E-02 Markov E=    -120.733151529494     t=      491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8025 E=    -118.819767681188     steps=   85 RMS= 0.72744E-02 Markov E=    -120.733151529494     t=      491.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8026 E=    -120.674096943645     steps=   89 RMS= 0.71593E-02 Markov E=    -120.733151529494     t=      491.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8027 E=    -120.734091091853     steps=   64 RMS= 0.73776E-02 Markov E=    -120.733151529494     t=      491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8028 E=    -120.347491863205     steps=   74 RMS= 0.77267E-02 Markov E=    -120.734091091853     t=      491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8029 E=    -119.443526714148     steps=  101 RMS= 0.57099E-02 Markov E=    -120.734091091853     t=      491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8030 E=    -119.199493266759     steps=   76 RMS= 0.49022E-02 Markov E=    -120.734091091853     t=      491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8031 E=    -120.100195672664     steps=   92 RMS= 0.68821E-02 Markov E=    -120.734091091853     t=      491.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8032 E=    -119.895452802147     steps=   73 RMS= 0.68811E-02 Markov E=    -120.734091091853     t=      491.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8033 E=    -120.499667140247     steps=  105 RMS= 0.76185E-02 Markov E=    -120.734091091853     t=      491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8034 E=    -120.711168583988     steps=   63 RMS= 0.63212E-02 Markov E=    -120.734091091853     t=      491.7
guidesymopt> initial guidesym value for identity orientation=    -20.30837105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38813481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13534427     iterations=    14 aa      1.17933       -0.919641        -1.57776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31776740     iterations=    10 aa     -1.31993        -1.46535        0.211916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57483933     iterations=     9 aa    -0.475120E-01     1.01131         1.27377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38813481     iterations=    14 aa      2.80188        -1.56014       -0.846947E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98555379     iterations=     9 aa     -1.39995        -2.13602       -0.933894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25908743     iterations=    12 aa    -0.372539        0.738895        -1.07543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85562408     iterations=     6 aa      1.69744       -0.236190       -0.171411E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31776740     iterations=     8 aa     -2.09336        0.150821       -0.950620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13534427     iterations=     8 aa     0.370968        -2.34893         1.81146    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57483933     iterations=    11 aa     -2.43479        0.232011        -1.05728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06859893     iterations=     9 aa     -2.42691       -0.193095         2.11776    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13888610     iterations=    12 aa    -0.541738        -1.47090       -0.303057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10651983     iterations=     9 aa     -1.49019        0.558721       -0.762842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00346421     iterations=     8 aa    -0.645953        0.817302         1.29627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10651983     iterations=     7 aa     0.144628         2.07447         1.97989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43557964     iterations=    12 aa    -0.143655       -0.966513        0.428751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94934043     iterations=     6 aa     0.629804        -1.81095       -0.436343E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13888610     iterations=     8 aa     -1.96788       -0.209426        -1.93069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32735081     iterations=    10 aa     0.962764       -0.790512E-01    0.929770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38813481     iterations=    13 aa      2.18336         2.20939       -0.121542    
guidesymopt> BEST orientation guidesym value     -20.57483933     for aa     -2.434792855        0.2320112088        -1.057278471     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7111686     RMS=    0.6321241677E-02
guidesymcheck> mean and sd:         0.4450413807        0.3263853912 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6523590980        1.6523590980       -3.6849385912
guidesymcheck> mean and sd:         0.4454753267        0.3352213066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6493886410        2.0035617820       -3.2022019128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8035 E=    -120.733258166449     steps=   62 RMS= 0.58959E-02 Markov E=    -120.711168583988     t=      491.8
guidesymopt> initial guidesym value for identity orientation=    -20.24073564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42303292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27915397     iterations=     8 aa     -3.07918        0.299388        0.928193E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39654885     iterations=    11 aa    -0.974404        0.517307        0.544458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82106420     iterations=    13 aa      1.14157        -1.45461        -1.11166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18070075     iterations=    10 aa     0.969889        0.882862         1.93177    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55915422     iterations=    11 aa     -1.66671        -1.47438       -0.229298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91872541     iterations=     7 aa      1.12907        -1.57341        0.410531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27915397     iterations=    16 aa     -1.61803        -2.73104        0.107268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32199413     iterations=    17 aa     -1.01841         2.05714       -0.544492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93369328     iterations=    13 aa     0.309071       -0.182448        -2.31625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32199413     iterations=    14 aa     0.536822       -0.749500       -0.647658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35392826     iterations=     8 aa      2.16148       -0.400350        -1.18286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31613126     iterations=    16 aa     -1.00670       -0.963753         2.53749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98079743     iterations=    11 aa     0.678754E-01   -0.556513       -0.317461    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55915422     iterations=    10 aa      1.10868       -0.176181        -1.99359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98079743     iterations=    11 aa    -0.196452       -0.561537        -1.20767    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39654885     iterations=    10 aa      1.41581         1.05106        -2.88688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09229519     iterations=     6 aa     -1.58905         1.32321        -1.30523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06263071     iterations=    18 aa     0.118411         1.33051        -1.17231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01929011     iterations=     8 aa     0.694739        -1.14494        0.914818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35392826     iterations=    21 aa    -0.941323       -0.691728       -0.246568    
guidesymopt> BEST orientation guidesym value     -20.55915422     for aa     -1.666710724        -1.474378859       -0.2292978135     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7332582     RMS=    0.5895872218E-02
guidesymcheck> mean and sd:         0.4403777277        0.3165194591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5317400490        1.5317400490       -3.6655613802
guidesymcheck> mean and sd:         0.4562440927        0.3504376042 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5466315070        2.1284552965       -3.5374102854
      12        1.5964287489        1.8389064793       -3.1074748507
guidesymcheck> suggest replacing atom       12 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8036 E=     -120.5006323899 steps=  156 RMS= 0.73018E-02                               t=      491.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8037 E=     -120.0442667877 steps=   83 RMS= 0.67033E-02                               t=      491.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8038 E=    -119.907978682190     steps=  115 RMS= 0.69293E-02 Markov E=    -120.733258166449     t=      492.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8039 E=    -119.696969122184     steps=   74 RMS= 0.65654E-02 Markov E=    -120.733258166449     t=      492.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8040 E=    -120.676856692427     steps=  122 RMS= 0.65421E-02 Markov E=    -120.733258166449     t=      492.1
guidesymopt> initial guidesym value for identity orientation=    -20.07211401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35979960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51222793     iterations=     8 aa    -0.701329         2.26563         1.34293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10840787     iterations=     7 aa    -0.221637        0.536409       -0.555934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14420295     iterations=     8 aa     0.315510         1.13833       -0.958371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05026723     iterations=    12 aa    -0.144101        -2.26879        -2.12100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03297891     iterations=     9 aa     0.786683        0.541842        -2.05101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07137113     iterations=     9 aa     0.971122        0.738226         1.65337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21323182     iterations=     8 aa    -0.476334E-01     1.31981         1.61758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12030379     iterations=     8 aa     -1.68866        0.682124       -0.878213    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56552403     iterations=    13 aa    -0.224421        -2.35908        0.565940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17482185     iterations=     8 aa    -0.808622        0.430493        -2.12873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10404470     iterations=    16 aa     -2.04548       -0.577067        -1.56623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12030379     iterations=    18 aa     -1.40540        -1.09307        0.640481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14420295     iterations=    11 aa    -0.245553         1.10318       -0.902919E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98337968     iterations=     8 aa     -1.67501       -0.339421        0.361962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94110376     iterations=     9 aa     -1.06167        0.698892        0.860780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92731484     iterations=    12 aa     0.987744        -1.31558        0.299528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85241601     iterations=     7 aa      1.77124        0.672252         1.45003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80397093     iterations=    12 aa    -0.310405E-01   -0.454084        -2.87059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80397093     iterations=     7 aa     0.148404        0.421788         2.80784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98337968     iterations=     8 aa     0.761495        -1.52250        -1.68773    
guidesymopt> BEST orientation guidesym value     -20.56552403     for aa    -0.2244208195        -2.359081972        0.5659398271     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6768567     RMS=    0.6542133210E-02
guidesymcheck> mean and sd:         0.4894733806        0.3749953578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7534782971        1.7534782971       -3.6066232564
guidesymcheck> mean and sd:         0.4543555681        0.3239515361 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8041 E=    -118.903682417820     steps=   99 RMS= 0.71230E-02 Markov E=    -120.676856692427     t=      492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8042 E=    -120.038401528342     steps=   72 RMS= 0.74745E-02 Markov E=    -120.676856692427     t=      492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8043 E=    -120.213334419421     steps=   82 RMS= 0.73271E-02 Markov E=    -120.676856692427     t=      492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8044 E=    -118.593258786015     steps=   76 RMS= 0.77449E-02 Markov E=    -120.676856692427     t=      492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8045 E=    -120.716147130051     steps=   64 RMS= 0.64080E-02 Markov E=    -120.676856692427     t=      492.4
guidesymopt> initial guidesym value for identity orientation=    -20.08122211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39855091    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93592586     iterations=    13 aa      1.81108        0.144687        0.507610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36759716     iterations=    10 aa     0.900711        0.656913E-01    -1.11576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16128274     iterations=    11 aa     -1.68695        0.315735       -0.558348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97915161     iterations=     9 aa    -0.774527E-01    0.945515        0.219774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12098120     iterations=    10 aa    -0.237143         1.96216        -2.04129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97012057     iterations=     7 aa     -1.96391        0.672779       -0.495874E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84461019     iterations=     9 aa      1.29637        -2.41042        0.442244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28870674     iterations=    12 aa     -2.46058       -0.263714        0.942532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28796091     iterations=    10 aa     -1.21081       -0.394310       -0.752053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01485501     iterations=    10 aa     -1.31707         2.52161        0.994520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83174372     iterations=    12 aa    -0.222358        0.521450         2.82851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93592586     iterations=     8 aa    -0.526054E-01    -2.23151        -1.73658    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.39855091     iterations=     8 aa    -0.383609         1.01973       -0.695830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03188987     iterations=     7 aa      1.04683         1.00630        -1.10824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97012057     iterations=     8 aa      1.08141        0.263556        0.951487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30350757     iterations=     9 aa     -1.15949       -0.192493       -0.974027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12090241     iterations=    17 aa      2.73989        0.193824        0.617606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30350757     iterations=    17 aa      2.15349       -0.801062        -1.26627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83174372     iterations=     8 aa     -2.49691         1.49750       -0.508657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81575519     iterations=     9 aa    -0.857494E-01     1.85372        -1.28426    
guidesymopt> BEST orientation guidesym value     -20.39855091     for aa    -0.3836086939         1.019730681       -0.6958296143     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7161471     RMS=    0.6407959785E-02
guidesymcheck> mean and sd:         0.4728822731        0.2893427944 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5241388146        0.3629779433 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8046 E=    -120.035703781806     steps=   60 RMS= 0.56894E-02 Markov E=    -120.716147130051     t=      492.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8047 E=    -120.275984589709     steps=   83 RMS= 0.62385E-02 Markov E=    -120.716147130051     t=      492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8048 E=    -119.444797635965     steps=  105 RMS= 0.75259E-02 Markov E=    -120.716147130051     t=      492.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8049 E=    -119.424539600687     steps=   70 RMS= 0.67569E-02 Markov E=    -120.716147130051     t=      492.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8050 E=    -120.570584405279     steps=   66 RMS= 0.72632E-02 Markov E=    -120.716147130051     t=      492.6
guidesymopt> initial guidesym value for identity orientation=    -19.99665360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41806020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08868184     iterations=     9 aa    -0.233063E-01   -0.950093E-01    -2.30229    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43826227     iterations=    16 aa     -2.51379        0.368399        -1.05834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34689842     iterations=    13 aa      1.56802        -2.56298        -1.57955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34689842     iterations=    17 aa     -1.08611         1.06400        -2.78934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22419614     iterations=    12 aa     -2.20017        0.707684        0.510231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34689842     iterations=    18 aa     0.886760         1.97948        0.387390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11224599     iterations=    18 aa     0.568421        -1.45466        0.661277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19797564     iterations=     9 aa     -1.61704        -2.33030        -1.20908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11224599     iterations=    12 aa    -0.258591        -1.50599       -0.201629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11007562     iterations=     9 aa      1.00150         2.41286        -1.64360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34689842     iterations=    14 aa     -1.05831       -0.158659        -1.21466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90387571     iterations=     8 aa      1.31122       -0.626335        0.324745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34689842     iterations=    14 aa      2.03207        0.809164       -0.504249    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22419614     iterations=     9 aa     0.819193       -0.377108        0.682744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34689842     iterations=    22 aa     -1.14517        0.176990        -1.75282    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43826227     iterations=    10 aa     -2.47481        0.226193E-01   -0.949520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08868184     iterations=    10 aa     -3.07383       -0.238920        0.804354E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97264360     iterations=    15 aa     -1.22099         1.46223        0.277435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11191598     iterations=     8 aa      1.98031        -1.41665       -0.307069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18621702     iterations=     7 aa     0.324968         2.27195       -0.898805    
guidesymopt> BEST orientation guidesym value     -20.43826227     for aa     -2.474811152        0.2261927839E-01   -0.9495195350     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5705844     RMS=    0.7263185746E-02
guidesymcheck> mean and sd:         0.4942006422        0.3914985357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5030069271        0.4026480541 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8051 E=    -119.941895047415     steps=   66 RMS= 0.78126E-02 Markov E=    -120.570584405279     t=      492.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8052 E=    -120.622262889857     steps=   82 RMS= 0.66674E-02 Markov E=    -120.570584405279     t=      492.7
guidesymopt> initial guidesym value for identity orientation=    -20.05532587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09685553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22871120     iterations=    15 aa      2.98439         1.35051       -0.800974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09629842     iterations=    10 aa      1.70702       -0.333212       -0.178767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21584383     iterations=     8 aa      2.39179       -0.191042        0.208661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22244244     iterations=     9 aa     0.490418        0.318483         2.23765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22260196     iterations=    10 aa    -0.325057       -0.766739        0.945827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22260196     iterations=    12 aa     0.287409       -0.970567         2.22258    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51100685     iterations=    11 aa      2.41604        -1.55405         1.36637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50569533     iterations=    11 aa     -2.26449       -0.243614       -0.844535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24162802     iterations=    11 aa      1.59676        0.943765        -1.49050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28282072     iterations=    14 aa     0.839987       -0.227051         1.29512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22260196     iterations=    15 aa      2.44773       -0.897196E-01   -0.671539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22871120     iterations=    13 aa     0.668948E-01   -0.581687        -1.48931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90000419     iterations=    12 aa     0.163159         1.96537        -1.04613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10535233     iterations=    10 aa    -0.132400        0.541738       -0.677057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19875548     iterations=     9 aa      1.13209       -0.810475E-01    0.692785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10535233     iterations=     9 aa    -0.697394       -0.591133         3.23847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28282072     iterations=     9 aa    -0.324438       -0.883125        -1.82147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09823751     iterations=    16 aa     0.554141         1.96138         1.77431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10535233     iterations=     7 aa    -0.406676        0.373237        0.470196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78850228     iterations=     9 aa      1.83301        0.150846         1.78808    
guidesymopt> BEST orientation guidesym value     -20.51100685     for aa      2.416035815        -1.554050404         1.366370399     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6222629     RMS=    0.6667360502E-02
guidesymcheck> mean and sd:         0.4817624170        0.3904704402 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4702514252        0.3904164989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9125597205        2.0607170017       -3.3363402921
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8053 E=    -120.441738788729     steps=  115 RMS= 0.56775E-02 Markov E=    -120.622262889857     t=      492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8054 E=    -120.202459051809     steps=   73 RMS= 0.74219E-02 Markov E=    -120.622262889857     t=      492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8055 E=    -119.387880185816     steps=  111 RMS= 0.57677E-02 Markov E=    -120.622262889857     t=      492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8056 E=    -118.835061684170     steps=  104 RMS= 0.79720E-02 Markov E=    -120.622262889857     t=      493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8057 E=    -119.983746185334     steps=  121 RMS= 0.63800E-02 Markov E=    -120.622262889857     t=      493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8058 E=    -119.433277398425     steps=  118 RMS= 0.78994E-02 Markov E=    -120.622262889857     t=      493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8059 E=    -119.386011993659     steps=   70 RMS= 0.73734E-02 Markov E=    -120.622262889857     t=      493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8060 E=    -120.044962287371     steps=  113 RMS= 0.62496E-02 Markov E=    -120.622262889857     t=      493.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8061 E=    -119.794202940504     steps=   75 RMS= 0.60474E-02 Markov E=    -120.622262889857     t=      493.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8062 E=    -119.117730230341     steps=  115 RMS= 0.77735E-02 Markov E=    -120.622262889857     t=      493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8063 E=    -119.858961736117     steps=   68 RMS= 0.56586E-02 Markov E=    -120.622262889857     t=      493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8064 E=    -119.795112227630     steps=   86 RMS= 0.50188E-02 Markov E=    -120.622262889857     t=      493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8065 E=    -120.329962225529     steps=   78 RMS= 0.53191E-02 Markov E=    -120.622262889857     t=      493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8066 E=    -118.735712490813     steps=   76 RMS= 0.63780E-02 Markov E=    -120.622262889857     t=      493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8067 E=    -119.601917555493     steps=  149 RMS= 0.65873E-02 Markov E=    -120.622262889857     t=      493.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8068 E=    -119.551004389509     steps=  102 RMS= 0.60246E-02 Markov E=    -120.622262889857     t=      493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8069 E=    -120.572726673665     steps=   82 RMS= 0.66006E-02 Markov E=    -120.622262889857     t=      493.7
guidesymopt> initial guidesym value for identity orientation=    -20.01196540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41169239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40236403     iterations=    16 aa     0.643233        -2.05118       -0.534800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17260060     iterations=    15 aa    -0.903333         1.01229        -2.23068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22670751     iterations=     7 aa     0.320742         2.41665       -0.892905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22670751     iterations=    12 aa    -0.946373         2.07804       -0.348073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16625327     iterations=     9 aa     -1.33278        -2.47344       -0.665642    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47248126     iterations=    13 aa     -2.47695       -0.498665E-03   -0.943715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40236403     iterations=    18 aa     -1.14276        -2.19532        -1.33533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09306895     iterations=    16 aa     -1.53840         2.13420       -0.159848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41169239     iterations=     9 aa     0.702042         2.00937       -0.364771E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92897841     iterations=     8 aa      1.33418         1.49139         2.24787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24274047     iterations=     9 aa     -2.16079         1.08135        0.506904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41703905     iterations=     8 aa     -2.18459       -0.470675       -0.704467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41703905     iterations=    12 aa      1.11319       -0.116681E-01    -1.52865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09924134     iterations=     8 aa     0.359598        -1.76616        0.546560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38476210     iterations=    14 aa    -0.774579       -0.627085       -0.259931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41703905     iterations=     9 aa     0.814866        -2.28409         1.16310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93120729     iterations=    13 aa     0.618538        0.983252         1.33106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93853365     iterations=    26 aa     -1.32861        0.327549        0.362949E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11342468     iterations=    12 aa    -0.804082        -3.08055        0.127852    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47248126     iterations=    20 aa     0.191341        0.873354        0.742581    
guidesymopt> BEST orientation guidesym value     -20.47248126     for aa     0.1913405561        0.8733535782        0.7425807343     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5727267     RMS=    0.6600554399E-02
guidesymcheck> mean and sd:         0.4893043632        0.4018501202 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4866084433        0.3923717152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8070 E=    -119.324341131427     steps=   91 RMS= 0.74919E-02 Markov E=    -120.572726673665     t=      493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8071 E=    -118.287294964540     steps=  101 RMS= 0.59583E-02 Markov E=    -120.572726673665     t=      493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8072 E=    -120.065662835607     steps=  125 RMS= 0.73509E-02 Markov E=    -120.572726673665     t=      494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8073 E=    -120.572359322845     steps=  126 RMS= 0.78277E-02 Markov E=    -120.572726673665     t=      494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8074 E=    -120.169414333013     steps=   78 RMS= 0.62339E-02 Markov E=    -120.572359322845     t=      494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8075 E=    -120.573377751580     steps=   99 RMS= 0.56459E-02 Markov E=    -120.572359322845     t=      494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8076 E=    -120.817664598905     steps=   83 RMS= 0.55247E-02 Markov E=    -120.573377751580     t=      494.2
guidesymopt> initial guidesym value for identity orientation=    -20.06342678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18049052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06609427     iterations=    13 aa      2.53630        0.473291         1.53539    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27265994     iterations=    12 aa     -1.86936        -1.94749        -1.53332    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37442745     iterations=    17 aa     0.741739        -2.29155         1.20025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17265729     iterations=    20 aa     0.920059       -0.197563        0.944458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05763899     iterations=    36 aa     -2.68883        0.132707        0.244102    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37442745     iterations=    15 aa      1.17981       -0.411923        -2.01119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81089473     iterations=    12 aa     0.819198        -1.24216       -0.574503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17265729     iterations=     5 aa     -1.99742        -1.90215         1.33254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10502602     iterations=    16 aa     -1.43432         1.14287         1.43057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00920246     iterations=    11 aa    -0.333326        0.427473       -0.437509E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27265994     iterations=     9 aa    -0.374865        0.992172       -0.738907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01340797     iterations=    13 aa      1.60568        0.560436        0.615908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27265994     iterations=    13 aa      2.16406         1.39832         1.43683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11924622     iterations=    19 aa    -0.147324        -1.08884        -2.24957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06059191     iterations=    21 aa     0.570043        0.447327         2.60221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00920246     iterations=    12 aa    -0.661921       -0.239145         2.38970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94825755     iterations=    13 aa    -0.739040E-01    -2.25412        -1.70305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26542343     iterations=     8 aa      1.85888         1.23655       -0.726852    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27265994     iterations=    27 aa     -1.11579        0.967402E-01     1.29319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16830001     iterations=    16 aa      2.39235        0.977343        0.990124    
guidesymopt> BEST orientation guidesym value     -20.37442745     for aa      1.179810038       -0.4119228100        -2.011185001     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8176646     RMS=    0.5524740890E-02
guidesymcheck> mean and sd:         0.4892982944        0.3393144580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6441160336        1.6441160336       -3.1685156630
guidesymcheck> mean and sd:         0.4880138190        0.3399956377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7610924866        3.0511780965       -2.9276159785
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8077 E=    -120.817672652445     steps=   64 RMS= 0.52879E-02 Markov E=    -120.817664598905     t=      494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8078 E=    -120.258895125814     steps=   68 RMS= 0.65862E-02 Markov E=    -120.817672652445     t=      494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8079 E=    -119.980919265445     steps=   98 RMS= 0.61624E-02 Markov E=    -120.817672652445     t=      494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8080 E=    -120.459456984288     steps=   76 RMS= 0.70186E-02 Markov E=    -120.817672652445     t=      494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8081 E=    -120.172421743854     steps=  101 RMS= 0.68857E-02 Markov E=    -120.817672652445     t=      494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8082 E=    -120.335944565388     steps=   80 RMS= 0.78114E-02 Markov E=    -120.817672652445     t=      494.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8083 E=    -120.978475916827     steps=  147 RMS= 0.63384E-02 Markov E=    -120.817672652445     t=      494.6
guidesymopt> initial guidesym value for identity orientation=    -20.09794864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20016684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85443945     iterations=     8 aa     -1.91304         1.84153        0.359877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02952994     iterations=     8 aa     -1.16106        -1.04219        -1.32049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82458113     iterations=     5 aa     -2.04685         1.20042        -1.99268    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20016684     iterations=    16 aa    -0.712841E-01   -0.876952E-01    -3.27355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02952994     iterations=    13 aa     0.544027E-01    -1.41818        0.107011    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36357231     iterations=    18 aa     0.441691        0.913657        0.509432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34420900     iterations=     7 aa     0.994988        -1.94684       -0.353150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97042490     iterations=     8 aa      1.87644       -0.141740        -2.25090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34420900     iterations=    16 aa     0.785050         1.09763        -2.50362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12010896     iterations=     9 aa     0.654008         2.01586        0.293066E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11402152     iterations=     7 aa     0.498543        0.332897         2.00063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07956828     iterations=    23 aa     -1.41504        -2.08285         1.54903    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02952994     iterations=     8 aa     0.912267        -1.20807         1.09990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97042490     iterations=     7 aa      1.93026       -0.308683        -2.35652    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.36357231     iterations=    14 aa      1.15957       -0.176262        -1.79239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91511314     iterations=    15 aa     -1.47883        0.969270        -1.15294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81173621     iterations=    11 aa     0.461161       -0.122289        -2.10540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91511314     iterations=    13 aa     0.259017         1.86292         1.89729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18124333     iterations=     9 aa    -0.824573        0.657457E-01     1.12368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97042490     iterations=    10 aa      1.55054        0.494409        -1.70578    
guidesymopt> BEST orientation guidesym value     -20.36357231     for aa     0.4416908987        0.9136574694        0.5094321291     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9784759     RMS=    0.6338374940E-02
guidesymcheck> mean and sd:         0.5007841982        0.3584843915 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4864005983        0.3327354775 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8084 E=    -120.654147786632     steps=   73 RMS= 0.73564E-02 Markov E=    -120.978475916827     t=      494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8085 E=    -120.086066846912     steps=   91 RMS= 0.66279E-02 Markov E=    -120.978475916827     t=      494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8086 E=    -120.037925204225     steps=  152 RMS= 0.60934E-02 Markov E=    -120.978475916827     t=      494.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8087 E=    -120.995731786310     steps=  110 RMS= 0.63364E-02 Markov E=    -120.978475916827     t=      494.9
guidesymopt> initial guidesym value for identity orientation=    -20.12027864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18240222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97070218     iterations=     9 aa     -1.80121        0.592657         2.27938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02211968     iterations=     9 aa     0.134716         1.73307       -0.754720E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31068163     iterations=    21 aa      1.82173        -2.24059        -1.52756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79478105     iterations=    11 aa      1.52066       -0.155330        0.829939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94740764     iterations=     8 aa    -0.381520        -1.83179         1.99813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12144028     iterations=    15 aa     0.901753       -0.205701        0.854519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97070218     iterations=     8 aa      1.99804       -0.568597        -2.50678    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02348959     iterations=     9 aa     -1.96885        -1.01147         1.06158    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36568269     iterations=    18 aa      1.26513        -2.16932         1.30002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12123604     iterations=    21 aa    -0.726436E-01     2.55368        -1.00588    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36751456     iterations=    10 aa    -0.659331        -2.33510        -1.12238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18240222     iterations=    12 aa     0.247284        -3.15227        0.747008E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20688897     iterations=     7 aa     -2.33267         1.46943         1.26121    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.36751456     iterations=    17 aa     -1.12905       -0.577251         2.27263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97070218     iterations=     8 aa      1.61810        0.395740        -1.82100    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.36751456     iterations=    15 aa      2.29500       -0.795564E-01    0.839030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89948100     iterations=    22 aa     0.883040         1.40304         1.28369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31068163     iterations=    15 aa    -0.134177         2.31066        0.897128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02211968     iterations=     8 aa    -0.933236         1.55277        0.823298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05255814     iterations=    11 aa      1.25945        0.282137         1.93602    
guidesymopt> BEST orientation guidesym value     -20.36751456     for aa     -1.129048603       -0.5772505826         2.272627112     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9957318     RMS=    0.6336409299E-02
guidesymcheck> mean and sd:         0.4730565805        0.2911576373 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5133585903        0.3416984601 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8088 E=    -119.979837719596     steps=  111 RMS= 0.75151E-02 Markov E=    -120.995731786310     t=      495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8089 E=    -119.597269686446     steps=   70 RMS= 0.65715E-02 Markov E=    -120.995731786310     t=      495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8090 E=    -119.602124084246     steps=  112 RMS= 0.76074E-02 Markov E=    -120.995731786310     t=      495.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8091 E=    -118.971122686280     steps=  169 RMS= 0.51142E-02 Markov E=    -120.995731786310     t=      495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8092 E=    -119.947824228405     steps=   98 RMS= 0.69345E-02 Markov E=    -120.995731786310     t=      495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8093 E=    -120.402524141230     steps=   85 RMS= 0.75769E-02 Markov E=    -120.995731786310     t=      495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8094 E=    -119.393773544757     steps=  107 RMS= 0.74153E-02 Markov E=    -120.995731786310     t=      495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8095 E=    -119.830663710437     steps=   73 RMS= 0.74952E-02 Markov E=    -120.995731786310     t=      495.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8096 E=    -119.984465910818     steps=   77 RMS= 0.62578E-02 Markov E=    -120.995731786310     t=      495.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8097 E=    -120.151236734568     steps=  140 RMS= 0.74077E-02 Markov E=    -120.995731786310     t=      495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8098 E=    -120.479017698264     steps=  161 RMS= 0.64121E-02 Markov E=    -120.995731786310     t=      495.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8099 E=    -121.025846501336     steps=   95 RMS= 0.58889E-02 Markov E=    -120.995731786310     t=      495.7
guidesymopt> initial guidesym value for identity orientation=    -20.14296938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58151729    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91655767     iterations=    15 aa    -0.353528        -1.67481       -0.225869E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58151729     iterations=    14 aa    -0.609626        0.769207       -0.209685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82259764     iterations=    18 aa      1.14646        -1.45800       -0.791630    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40484377     iterations=     8 aa      2.35585       -0.833900        -1.19924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02839845     iterations=     7 aa      1.71140        -2.02732        -1.15006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40484377     iterations=     9 aa     0.170286        -1.08416         1.64955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17687585     iterations=    12 aa    -0.730342       -0.120965        0.828699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02769022     iterations=    12 aa    -0.481128         2.32110        -1.14431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96102009     iterations=     8 aa    -0.299590         1.99688        -2.24820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91655767     iterations=    13 aa    -0.164495        -1.70584        0.143651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26826685     iterations=    11 aa     -2.78032        0.927324         1.33529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99084522     iterations=     7 aa      1.34649        0.486537         2.11792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10200579     iterations=     7 aa     0.950266         2.56859       -0.824811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48273413     iterations=    13 aa    -0.949768       -0.703864         2.23101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83454218     iterations=    10 aa    -0.433956         1.87240         2.02802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82259764     iterations=     9 aa     -1.31338       -0.765680         1.44553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99084522     iterations=    10 aa      1.94454         1.75263        -1.66189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42292050     iterations=     8 aa     -1.51988        -1.49929       -0.108801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48273413     iterations=    30 aa     0.299127         1.15054        -2.25410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81740808     iterations=     8 aa     -1.82135         1.28681       -0.997228    
guidesymopt> BEST orientation guidesym value     -20.58151729     for aa    -0.6096260258        0.7692069289       -0.2096848999     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0258465     RMS=    0.5888864012E-02
guidesymcheck> mean and sd:         0.4713516972        0.3220699069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4750769916        0.3274459412 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8100 E=    -120.096327666532     steps=   59 RMS= 0.70807E-02 Markov E=    -121.025846501336     t=      495.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8101 E=    -120.403413061442     steps=   99 RMS= 0.67688E-02 Markov E=    -121.025846501336     t=      495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8102 E=    -121.026128121341     steps=   96 RMS= 0.64881E-02 Markov E=    -121.025846501336     t=      495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8103 E=    -119.975752737701     steps=   59 RMS= 0.58369E-02 Markov E=    -121.026128121341     t=      495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8104 E=    -121.026541750919     steps=   49 RMS= 0.49768E-02 Markov E=    -121.026128121341     t=      495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8105 E=    -119.549162617743     steps=  101 RMS= 0.70866E-02 Markov E=    -121.026541750919     t=      496.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8106 E=    -121.026544687160     steps=  114 RMS= 0.49215E-02 Markov E=    -121.026541750919     t=      496.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8107 E=    -120.897335684517     steps=   94 RMS= 0.75778E-02 Markov E=    -121.026544687160     t=      496.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8108 E=    -119.858324298014     steps=  110 RMS= 0.72725E-02 Markov E=    -121.026544687160     t=      496.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8109 E=    -120.882735471450     steps=  102 RMS= 0.62826E-02 Markov E=    -121.026544687160     t=      496.2
guidesymopt> initial guidesym value for identity orientation=    -20.11506485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78025221    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78025221     iterations=     9 aa     0.392681         1.16401        -2.04021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21323923     iterations=    11 aa    -0.473364       -0.789315         2.52164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54872093     iterations=    12 aa     0.450332        0.890964        0.445506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34398347     iterations=    16 aa     0.247886       -0.213550       -0.638071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32717004     iterations=    14 aa    -0.554881        -2.12535       -0.645504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27623729     iterations=    15 aa    -0.596622E-01    0.627733       -0.620150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34398347     iterations=     8 aa    -0.410546         2.92236       -0.413282    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78025221     iterations=    21 aa      2.20420       -0.331309        0.699303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28893028     iterations=     7 aa     0.635555       -0.650960         1.65250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82029593     iterations=     9 aa     0.358610         1.88486        -1.87104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54368901     iterations=    10 aa     0.878122       -0.415524        0.638966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54872093     iterations=    12 aa     -1.17621        -1.80749        0.155543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54368901     iterations=    22 aa      1.10017        0.567903         2.28638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54872093     iterations=    15 aa     0.859537        0.520094       -0.578218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54368901     iterations=    15 aa      1.08335        0.151161         1.69440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54368901     iterations=    12 aa     0.127797        -1.01258        -1.20665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20234699     iterations=    13 aa     0.857462         1.61982         1.52435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27623729     iterations=    10 aa    -0.723802        0.114632         1.92277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22249852     iterations=     8 aa     0.611914       -0.883508E-01     1.47678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93760667     iterations=     6 aa    -0.243525        0.789443        0.922216    
guidesymopt> BEST orientation guidesym value     -20.78025221     for aa     0.3926813826         1.164012561        -2.040209058     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8827355     RMS=    0.6282640239E-02
guidesymcheck> mean and sd:         0.4581747388        0.4159042994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.3232864049        2.3232864049       -3.7614642995
guidesymcheck> mean and sd:         0.4363870335        0.3436023718 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8110 E=    -120.574230197715     steps=   92 RMS= 0.51296E-02 Markov E=    -120.882735471450     t=      496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8111 E=    -119.346405379001     steps=  105 RMS= 0.72883E-02 Markov E=    -120.882735471450     t=      496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8112 E=    -119.998486366986     steps=  111 RMS= 0.75554E-02 Markov E=    -120.882735471450     t=      496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8113 E=    -119.329629781916     steps=   98 RMS= 0.77739E-02 Markov E=    -120.882735471450     t=      496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8114 E=    -120.533005786670     steps=   70 RMS= 0.64556E-02 Markov E=    -120.882735471450     t=      496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8115 E=    -119.298371031431     steps=  117 RMS= 0.70237E-02 Markov E=    -120.882735471450     t=      496.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8116 E=    -121.113172371608     steps=  146 RMS= 0.63178E-02 Markov E=    -120.882735471450     t=      496.7
guidesymopt> initial guidesym value for identity orientation=    -20.10767144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53063565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53063565     iterations=    18 aa    -0.899937       -0.333864        -1.03561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00941079     iterations=    16 aa      1.12818        -1.64422         1.27506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14729262     iterations=    10 aa    -0.489903       -0.315657        -2.18939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70120855     iterations=     7 aa     -1.35528        -1.36697         1.91331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07703217     iterations=     7 aa     0.579169        -1.92648        -1.54088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45286472     iterations=    12 aa     -2.14395         1.03368        -1.10917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99372215     iterations=    10 aa      2.09758       -0.660694       -0.964555    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53063565     iterations=     9 aa    -0.100139       -0.953474         1.02315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39401916     iterations=    11 aa      1.37871         2.32552        -1.31297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35440008     iterations=    11 aa     -2.21664       -0.339464         1.22695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45286472     iterations=     8 aa    -0.986142        -1.97200        0.626588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29407310     iterations=     5 aa     -1.09685        -1.09743        -1.28685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13529067     iterations=    12 aa      2.55793       -0.333181       -0.697156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11013781     iterations=     9 aa      1.30387        -2.82889       -0.471507E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54825486     iterations=    17 aa    -0.798413        -1.59783         3.14023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35440008     iterations=     6 aa     0.294432         2.14670        -1.05066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45286472     iterations=    13 aa     -2.18779        0.823817        -1.02456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05647098     iterations=    15 aa    -0.557186        0.497843        -1.07369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69664086     iterations=     5 aa     -1.10524         1.75023        -1.13495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23218105     iterations=     9 aa    -0.671524        0.232717         1.55608    
guidesymopt> BEST orientation guidesym value     -20.54825486     for aa    -0.7984134429        -1.597829909         3.140233444     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1131724     RMS=    0.6317792301E-02
guidesymcheck> mean and sd:         0.4644985669        0.4230150445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.4302426619        2.4302426619       -3.7530370895
guidesymcheck> mean and sd:         0.4493877308        0.3469064117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8117 E=    -120.698730083612     steps=   92 RMS= 0.78738E-02 Markov E=    -121.113172371608     t=      496.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8118 E=    -120.329855290293     steps=  125 RMS= 0.61595E-02 Markov E=    -121.113172371608     t=      496.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8119 E=    -120.411879436395     steps=   74 RMS= 0.55068E-02 Markov E=    -121.113172371608     t=      496.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8120 E=    -120.670057623649     steps=   77 RMS= 0.57065E-02 Markov E=    -121.113172371608     t=      496.9
guidesymopt> initial guidesym value for identity orientation=    -20.15812951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74075300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10265172     iterations=     9 aa     -1.01902         1.14077        -1.07278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08341478     iterations=    13 aa     0.663802         2.68868         1.63699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64758376     iterations=     9 aa      2.21746       -0.308158        0.664599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10265172     iterations=     8 aa     -1.26202        0.738379       -0.570123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47253973     iterations=    11 aa    -0.766701        -1.10345        -2.29204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34417556     iterations=     9 aa     0.144015       -0.456226        0.246976    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74075300     iterations=    16 aa      1.45006       -0.627258         3.16666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47253973     iterations=    12 aa     -2.32193       -0.129026         1.05976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53379980     iterations=    11 aa    -0.309740         1.22663         2.22733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27116584     iterations=    11 aa      1.20511        -1.13694        -1.32717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53379980     iterations=     8 aa     0.892413        -1.07737        -2.58715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29534413     iterations=     7 aa     -1.95512        -2.24418        0.417536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47253973     iterations=     9 aa    -0.746307E-01    -1.11877        -1.35776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47253973     iterations=    11 aa     0.490664       -0.907952       -0.344074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10265172     iterations=    15 aa    -0.355861        -2.04669         2.37517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29534413     iterations=    10 aa     0.251113       -0.195802       -0.796615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06995020     iterations=     6 aa     -1.36163         1.03846         2.04834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32570969     iterations=    16 aa      1.26193        -3.01992        0.130957    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00415709     iterations=    11 aa    -0.305388         1.52999         1.08868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97028802     iterations=    17 aa      1.76721         1.09951        0.572832    
guidesymopt> BEST orientation guidesym value     -20.74075300     for aa     0.3979938146       -0.9921359688         1.861009494     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6700576     RMS=    0.5706460389E-02
guidesymcheck> mean and sd:         0.5074804937        0.4467796786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        3.0526896770        3.0526896770       -3.6002619824
guidesymcheck> mean and sd:         0.5029881703        0.3742999605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8121 E=    -120.779244286398     steps=   69 RMS= 0.64632E-02 Markov E=    -120.670057623649     t=      497.0
guidesymopt> initial guidesym value for identity orientation=    -20.21827023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37851309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58905074     iterations=    12 aa     0.514950        -2.20236       -0.634311    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56129210     iterations=    10 aa     0.807423       -0.408954        0.428895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43933356     iterations=    14 aa    -0.984096        -1.00682        -1.54976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03585930     iterations=     8 aa    -0.875851       -0.824835         1.97013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27365752     iterations=    10 aa      1.47109        0.402933         2.50509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12406196     iterations=     6 aa      1.06317         1.22701       -0.439607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13187213     iterations=    13 aa    -0.620144        0.224414       -0.279808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30854692     iterations=    12 aa     -1.14980        -1.36367         1.33498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56129210     iterations=    12 aa    -0.878320        -1.04311        -2.83180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43933356     iterations=     9 aa    -0.525038         1.82969        0.197530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27960185     iterations=    20 aa    -0.118695       -0.159027       -0.845416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37851309     iterations=     8 aa    -0.116708       -0.164204        -2.78965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08013018     iterations=    10 aa     0.409243        -2.44582        0.566722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43933356     iterations=    10 aa      1.03254       -0.867887         1.26699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56129210     iterations=    14 aa     -1.56980         1.60655       -0.105745    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02507509     iterations=    10 aa      1.58626         1.57178       -0.131106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56129210     iterations=    17 aa     -1.38175         1.78080       -0.228243    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02507509     iterations=    23 aa     0.838618       -0.942054         2.53384    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02507509     iterations=    18 aa      1.24101         1.85437        0.876124E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12406196     iterations=     7 aa      1.33813        0.986636       -0.777631    
guidesymopt> BEST orientation guidesym value     -21.02507509     for aa      1.586262224         1.571778806       -0.1311062293     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7792443     RMS=    0.6463184701E-02
guidesymcheck> mean and sd:         0.4750643663        0.3727126216 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6264715729        1.6264715729       -3.0878402769
guidesymcheck> mean and sd:         0.4834433688        0.4445884638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.8754399694        4.4363891067       -3.7290407763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8122 E=    -119.866263228104     steps=   66 RMS= 0.54214E-02 Markov E=    -120.779244286398     t=      497.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8123 E=    -120.198913562321     steps=   90 RMS= 0.79495E-02 Markov E=    -120.779244286398     t=      497.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8124 E=    -119.525179243941     steps=   77 RMS= 0.75041E-02 Markov E=    -120.779244286398     t=      497.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8125 E=    -119.606406546907     steps=  104 RMS= 0.68792E-02 Markov E=    -120.779244286398     t=      497.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8126 E=    -119.399962206571     steps=   83 RMS= 0.67418E-02 Markov E=    -120.779244286398     t=      497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8127 E=    -121.131206298021     steps=   98 RMS= 0.73711E-02 Markov E=    -120.779244286398     t=      497.3
guidesymopt> initial guidesym value for identity orientation=    -20.79439385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90034051    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91707362     iterations=     8 aa    -0.471820         2.34821       -0.754711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55189584     iterations=     8 aa      1.14597         1.73675       -0.991062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42611927     iterations=     9 aa    -0.550445         1.92068        -1.93261    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98747911     iterations=    18 aa    -0.923775       -0.240373        -1.18781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42611927     iterations=    18 aa     -1.55048       -0.282397        0.248530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21851241     iterations=    11 aa      2.63999       -0.201870         2.05650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40371433     iterations=    14 aa     0.704971         1.68616       -0.504787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49836506     iterations=     7 aa     -2.31361        0.336117       -0.652955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66391611     iterations=     7 aa     -1.50297        -1.51753       -0.118844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65338982     iterations=    17 aa    -0.195344         1.07002        -1.11821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55189584     iterations=     9 aa     0.812117       -0.952265        0.908818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29447429     iterations=    13 aa     -1.77484       -0.153177E-01   -0.204334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90034051     iterations=    19 aa    -0.201320        -3.09953        0.617617E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29447429     iterations=    10 aa      1.37730       -0.585946E-01   -0.322197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91707362     iterations=    10 aa     0.534783       -0.701627       -0.545727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42611927     iterations=    11 aa     -1.19022         1.25307        -1.27900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49836506     iterations=    15 aa     0.913993        0.586656E-01   -0.775495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66391611     iterations=     8 aa    -0.456349        -2.13575        0.544480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27186767     iterations=    10 aa     -2.98866        0.340405       -0.634287    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98747911     iterations=    12 aa     0.394738E-01   -0.970196         1.33117    
guidesymopt> BEST orientation guidesym value     -20.98747911     for aa    -0.9237754496       -0.2403732821        -1.187807483     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1312063     RMS=    0.7371071330E-02
guidesymcheck> mean and sd:         0.5014834459        0.4158290286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.4605082723        2.4605082723       -3.7176887932
guidesymcheck> mean and sd:         0.5036061752        0.3975610197 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.7236364893        2.5471679521       -3.5696118051
      20        1.7871273265        3.3685118270       -3.4344826826
guidesymcheck> suggest replacing atom       20 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8128 E=     -119.9910370325 steps=   89 RMS= 0.54313E-02                               t=      497.4
guidesymcheck> suggest replacing atom       48 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8129 E=     -120.4269505834 steps=   57 RMS= 0.59682E-02                               t=      497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8130 E=    -119.375979371880     steps=   83 RMS= 0.64368E-02 Markov E=    -121.131206298021     t=      497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8131 E=    -120.785419796566     steps=   95 RMS= 0.68252E-02 Markov E=    -121.131206298021     t=      497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8132 E=    -120.004780538764     steps=   73 RMS= 0.61590E-02 Markov E=    -121.131206298021     t=      497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8133 E=    -120.997524771329     steps=   92 RMS= 0.65849E-02 Markov E=    -121.131206298021     t=      497.7
guidesymopt> initial guidesym value for identity orientation=    -20.98548092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06281937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88052488     iterations=    14 aa     -2.23083        -1.22648         1.10245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88052488     iterations=    15 aa     0.323983E-01     2.45653       -0.957468    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21905967     iterations=    18 aa      2.30105        -1.58070        -1.29842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47380701     iterations=     9 aa     0.847259         1.11875       -0.664858    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21905967     iterations=    21 aa     -1.00560        0.439453E-01    -1.74068    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21905967     iterations=     6 aa    -0.122555       -0.906321         1.01119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88052488     iterations=     9 aa     0.519898         2.49859        -1.11115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62804704     iterations=    17 aa      2.65905       -0.845858E-01     1.03125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57374883     iterations=    10 aa    -0.679893        -1.39470       -0.685871    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21905967     iterations=    10 aa     0.917371         2.09168        0.276802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57374883     iterations=    16 aa     0.357390        -1.48398        0.416066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05697127     iterations=    11 aa      1.29362       -0.193707E-01    -1.73191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05697127     iterations=    10 aa     0.154454        -2.13038        0.829636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29886316     iterations=     9 aa     -1.33895         2.08167        -1.39478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80025406     iterations=    16 aa    -0.336908        -2.33649       -0.880516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88052488     iterations=    17 aa    -0.325743        -1.09605        -2.25345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46459625     iterations=    12 aa    -0.446125       -0.446560        -1.92996    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21905967     iterations=     8 aa    -0.892967       -0.252266        -1.15485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05697127     iterations=    13 aa    -0.230109         1.20390         1.40168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06281937     iterations=     8 aa      2.57609         1.88288       -0.281474E-01
guidesymopt> BEST orientation guidesym value     -21.21905967     for aa    -0.1225551992       -0.9063213014         1.011185630     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9975248     RMS=    0.6584927902E-02
guidesymcheck> mean and sd:         0.4910631522        0.4153562901 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        2.0284603304        2.0284603304       -3.7301900880
      20        2.2199572058        2.2199572058       -3.5318841875
guidesymcheck> suggest replacing atom       20 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8134 E=     -119.7628554886 steps=   68 RMS= 0.54630E-02                               t=      497.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8135 E=     -118.7126254164 steps=   73 RMS= 0.55950E-02                               t=      497.8
guidesymcheck> mean and sd:         0.4707919949        0.3505998753 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8136 E=    -119.652410110366     steps=   81 RMS= 0.50192E-02 Markov E=    -120.997524771329     t=      497.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8137 E=    -120.416987699208     steps=   92 RMS= 0.65128E-02 Markov E=    -120.997524771329     t=      497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8138 E=    -120.496320587189     steps=   87 RMS= 0.64179E-02 Markov E=    -120.997524771329     t=      497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8139 E=    -121.502878863663     steps=   67 RMS= 0.64427E-02 Markov E=    -120.997524771329     t=      498.0
guidesymopt> initial guidesym value for identity orientation=    -20.76510545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82418316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44702437     iterations=    13 aa     -1.22441         1.54489        0.719352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33968032     iterations=     9 aa     -1.14804         1.47879       -0.509609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56506899     iterations=     7 aa     0.989158        0.113942         1.44110    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56506899     iterations=     8 aa     -1.67607        -2.31199         1.38488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70047317     iterations=    17 aa    -0.526253         1.42052         2.00095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28162933     iterations=    13 aa    -0.987612E-01    0.414529         1.43380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70047317     iterations=    15 aa     0.273999        -2.12328         1.22438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56506899     iterations=     7 aa     -2.07649        0.875661        0.286415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54780874     iterations=    12 aa     -2.17587         1.59547        -1.10149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38686935     iterations=    11 aa    -0.146364         1.63492       -0.842913E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16996160     iterations=     6 aa     0.157420        0.854796       -0.322025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38686935     iterations=    14 aa     -1.88486       -0.622059        -2.09660    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83042468     iterations=    12 aa     -2.28848        0.247827        -1.23593    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83042468     iterations=    10 aa     0.504958        0.990996        0.280259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28162933     iterations=    16 aa     0.510367       -0.111592        -2.54394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46628799     iterations=    11 aa      1.60350        0.332545        0.482731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36191762     iterations=    20 aa     0.272908       -0.214055       -0.709047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70047317     iterations=     9 aa     0.576047         1.10271        0.601493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56506899     iterations=    11 aa     -1.97528         1.06550        0.183592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44702437     iterations=    15 aa     0.863556       -0.977635         1.02064    
guidesymopt> BEST orientation guidesym value     -20.83042468     for aa     -2.288482637        0.2478268579        -1.235934142     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5028789     RMS=    0.6442704836E-02
guidesymcheck> mean and sd:         0.4748547250        0.4005655896 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.6800584836        1.6800584836       -3.6512184218
       9        2.0523410258        2.0523410258       -3.5983768528
guidesymcheck> suggest replacing atom        9 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8140 E=     -121.5024356224 steps=   38 RMS= 0.59700E-02                               t=      498.0
guidesymcheck> suggest replacing atom       21 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8141 E=     -119.9871622726 steps=   62 RMS= 0.71885E-02                               t=      498.1
guidesymcheck> mean and sd:         0.4475836588        0.3489862354 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6135649399        2.5402072909       -2.9496392929
      53        1.7785472017        2.7714069949       -3.4668790276
guidesymcheck> suggest replacing atom       53 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8142 E=     -120.2339303782 steps=   53 RMS= 0.62375E-02                               t=      498.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8143 E=     -120.0826955832 steps=   61 RMS= 0.79329E-02                               t=      498.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8144 E=    -119.271262907405     steps=   82 RMS= 0.72185E-02 Markov E=    -121.502878863663     t=      498.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8145 E=    -121.551297086053     steps=   85 RMS= 0.76496E-02 Markov E=    -121.502878863663     t=      498.2
guidesymopt> initial guidesym value for identity orientation=    -20.57167112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57195580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13758671     iterations=    17 aa     0.757446        -1.36850        0.467573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19154761     iterations=    10 aa      1.38547       -0.549740         1.77994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40730363     iterations=    14 aa      1.14789         1.73061         1.49064    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62365751     iterations=    14 aa      2.13538        -1.64090         1.87228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23887037     iterations=     9 aa     0.324470        0.232183       -0.917680    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76541104     iterations=    12 aa     0.646592         2.20330        0.402771    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76541104     iterations=    15 aa     -1.02577        0.923376E-01    -1.83680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57195580     iterations=    15 aa     0.198769E-02    0.285108E-02    0.404532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62365751     iterations=    17 aa     -1.90780        0.983569         2.92802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72796480     iterations=    12 aa     0.717499        -2.13279         1.13373    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76541104     iterations=     8 aa      1.90885        -2.34600        -1.38576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04822614     iterations=     7 aa    -0.212414       -0.787326        -2.78711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40730363     iterations=    13 aa     -1.07870        -1.08443         1.47916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58816320     iterations=     5 aa      1.57254        -1.49499        0.751234E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76541104     iterations=    12 aa      1.68625         1.51981       -0.179106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72796480     iterations=    12 aa      1.09093        0.416159        -1.03398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57195580     iterations=     9 aa     0.402015E-02   -0.154097E-02    -2.25148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23887037     iterations=     7 aa     0.456593        0.353347E-01    -1.98839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57195580     iterations=    13 aa     -1.26770         2.87573       -0.510555E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13758671     iterations=    14 aa     0.303643        -1.51530       -0.190579E-01
guidesymopt> BEST orientation guidesym value     -20.76541104     for aa      1.908845538        -2.345995457        -1.385764419     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5512971     RMS=    0.7649601751E-02
guidesymcheck> mean and sd:         0.4859126661        0.3808717028 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8614743170        1.8614743170       -3.6854096300
guidesymcheck> mean and sd:         0.4761551971        0.3893396203 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.9292885179        2.6910980297       -3.7542412683
      20        2.0687667630        3.4800878463       -3.4145218880
guidesymcheck> suggest replacing atom       20 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8146 E=     -120.4779689717 steps=   65 RMS= 0.76739E-02                               t=      498.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8147 E=     -119.3805366934 steps=   76 RMS= 0.76302E-02                               t=      498.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8148 E=    -119.448186519205     steps=  170 RMS= 0.68002E-02 Markov E=    -121.551297086053     t=      498.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8149 E=    -120.425150119539     steps=   52 RMS= 0.72759E-02 Markov E=    -121.551297086053     t=      498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8150 E=    -119.335607879663     steps=   76 RMS= 0.77561E-02 Markov E=    -121.551297086053     t=      498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8151 E=    -120.246750361709     steps=   95 RMS= 0.58447E-02 Markov E=    -121.551297086053     t=      498.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8152 E=    -120.626898976568     steps=   90 RMS= 0.70837E-02 Markov E=    -121.551297086053     t=      498.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8153 E=    -119.596776901003     steps=  111 RMS= 0.61099E-02 Markov E=    -121.551297086053     t=      498.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8154 E=    -120.900264373000     steps=   60 RMS= 0.71890E-02 Markov E=    -121.551297086053     t=      498.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8155 E=    -119.278378801215     steps=  126 RMS= 0.69705E-02 Markov E=    -121.551297086053     t=      498.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8156 E=    -121.554322028741     steps=   66 RMS= 0.49755E-02 Markov E=    -121.551297086053     t=      498.8
guidesymopt> initial guidesym value for identity orientation=    -20.55196375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55236963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07465537     iterations=     9 aa    -0.860628E-01     2.50499       -0.295693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16341625     iterations=    21 aa    -0.358309E-01     1.89510       -0.180661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31835087     iterations=     8 aa    -0.951884         2.09991       -0.511109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91026256     iterations=    13 aa    -0.162429E-01    0.937828       -0.451945    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77668574     iterations=    12 aa     -1.04380        0.876309        -2.90345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36779597     iterations=    17 aa     0.138987        -2.15034         2.63764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22697693     iterations=     5 aa     0.207194        0.323247       -0.176686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27619450     iterations=    14 aa      1.95426       -0.468138       -0.422045    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77668574     iterations=    11 aa    -0.375177         2.38552        0.826701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69696303     iterations=    10 aa     -1.66164        0.799837         2.90878    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77668574     iterations=    16 aa     -1.79772         2.03001         1.25051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56457723     iterations=    15 aa     -1.11704       -0.553045         2.21011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09062324     iterations=     9 aa     -2.16125       -0.146871        0.430967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95072545     iterations=     9 aa      2.16210       -0.718796         1.84290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36779597     iterations=    12 aa    -0.741542        -1.52324         1.97826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13387751     iterations=     6 aa     -1.87811        0.379305         1.70851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16341625     iterations=    20 aa     -2.58919        -1.10806         1.96764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12250243     iterations=     8 aa    -0.499321         2.31873        -1.88046    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77668574     iterations=    16 aa      2.20484        0.774397       -0.592459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27619450     iterations=    11 aa     -1.14515       -0.167501        0.936741E-01
guidesymopt> BEST orientation guidesym value     -20.77668574     for aa     -1.043797201        0.8763088369        -2.903454974     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5543220     RMS=    0.4975452374E-02
guidesymcheck> mean and sd:         0.4745469121        0.3937441545 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.9604663868        1.9604663868       -3.4153151048
       6        1.9747364997        1.9747364997       -3.7436878948
guidesymcheck> suggest replacing atom        6 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8157 E=     -119.3803382017 steps=   69 RMS= 0.76269E-02                               t=      498.9
guidesymcheck> suggest replacing atom       20 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8158 E=     -120.4778775812 steps=   80 RMS= 0.75411E-02                               t=      499.0
guidesymcheck> mean and sd:         0.4872482483        0.3907525126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8081406306        2.1490481096       -3.7628461352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8159 E=    -120.280881202925     steps=  108 RMS= 0.67920E-02 Markov E=    -121.554322028741     t=      499.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8160 E=    -121.275562210114     steps=   68 RMS= 0.61459E-02 Markov E=    -121.554322028741     t=      499.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.46307005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49345346    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56083733     iterations=    14 aa      2.35727       -0.413621       -0.962469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20851561     iterations=     6 aa      1.20272         1.61698         1.13770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27688901     iterations=     8 aa      1.47374       -0.714904       -0.574828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63094284     iterations=    18 aa    -0.509059        0.834458       -0.469821    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56083733     iterations=     8 aa    -0.370542       -0.896312        0.812734    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63094284     iterations=    20 aa     0.236707         1.11541        -1.84026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25021575     iterations=    14 aa     -2.02272        -1.02121        0.885193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05901325     iterations=     9 aa     -1.33862         1.55629        0.463902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14905168     iterations=    19 aa      1.82294         1.00455        -1.57698    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63094284     iterations=     9 aa     -1.35817        -2.23307        -1.33983    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20851561     iterations=    15 aa    -0.553914        -1.46372         1.86075    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83780145     iterations=    10 aa     -2.31748        0.590338        -1.37062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63094284     iterations=    13 aa      1.99084       -0.932924        0.373781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63094284     iterations=    12 aa    -0.522476        0.824607       -0.438598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49345346     iterations=    15 aa     0.356995E-01    0.352754E-01     2.89169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36150383     iterations=     9 aa     -2.15533         1.12649        0.298032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36801173     iterations=    12 aa     -2.34888       -0.684547        0.979646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56083733     iterations=    12 aa    -0.907707       -0.324932       -0.729467    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83780145     iterations=    18 aa     0.257593E-01     1.16646         1.07183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60086925     iterations=    35 aa     -1.37801         2.20565         1.14564    
guidesymopt> BEST orientation guidesym value     -20.83780145     for aa     0.2575930815E-01     1.166458789         1.071831167     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2755622     RMS=    0.6145920774E-02
guidesymcheck> mean and sd:         0.4493277848        0.3591440830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6720275428        1.6720275428       -3.5827366002
guidesymcheck> mean and sd:         0.4538070695        0.3963621953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0306400261        2.7701582356       -3.1732745629
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8161 E=    -121.276237326950     steps=  130 RMS= 0.75972E-02 Markov E=    -121.275562210114     t=      499.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8162 E=    -120.015519572025     steps=   91 RMS= 0.77248E-02 Markov E=    -121.276237326950     t=      499.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8163 E=    -121.275862156195     steps=  125 RMS= 0.78012E-02 Markov E=    -121.276237326950     t=      499.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8164 E=    -120.496012064843     steps=  120 RMS= 0.73980E-02 Markov E=    -121.275862156195     t=      499.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8165 E=    -121.276793662988     steps=   81 RMS= 0.60982E-02 Markov E=    -121.275862156195     t=      499.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8166 E=    -120.131487581203     steps=   83 RMS= 0.65059E-02 Markov E=    -121.276793662988     t=      499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8167 E=    -120.459707038966     steps=   77 RMS= 0.37482E-02 Markov E=    -121.276793662988     t=      499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8168 E=    -120.904056181384     steps=  100 RMS= 0.54104E-02 Markov E=    -121.276793662988     t=      499.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8169 E=    -120.805773799101     steps=  121 RMS= 0.71113E-02 Markov E=    -121.276793662988     t=      499.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8170 E=    -119.333114447845     steps=   79 RMS= 0.70247E-02 Markov E=    -121.276793662988     t=      499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8171 E=    -119.217140942618     steps=   91 RMS= 0.65892E-02 Markov E=    -121.276793662988     t=      499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8172 E=    -120.083780612779     steps=   99 RMS= 0.60648E-02 Markov E=    -121.276793662988     t=      499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8173 E=    -120.891594377811     steps=   61 RMS= 0.73667E-02 Markov E=    -121.276793662988     t=      499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8174 E=    -119.610694991989     steps=   60 RMS= 0.67619E-02 Markov E=    -121.276793662988     t=      499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8175 E=    -120.698938289336     steps=   50 RMS= 0.71871E-02 Markov E=    -121.276793662988     t=      499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8176 E=    -121.238918685928     steps=   68 RMS= 0.75675E-02 Markov E=    -121.276793662988     t=      499.9
guidesymopt> initial guidesym value for identity orientation=    -20.26944208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89245201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37119566     iterations=    12 aa     0.233989E-01    -1.29223        -2.29317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17596231     iterations=     7 aa      1.29064         1.38376        0.987897    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89245201     iterations=    13 aa     0.593307E-01    -2.30298       -0.850744    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89245201     iterations=    14 aa     0.334658        -2.23792       -0.723963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77800896     iterations=    21 aa    -0.481493       -0.698373        0.161726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94072890     iterations=     6 aa     0.798501         1.09946       -0.970782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26182820     iterations=    12 aa     0.584070        0.646425        -2.30505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77800896     iterations=    11 aa    -0.781538       -0.386049       -0.792277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05056162     iterations=     9 aa     0.394630         1.57943         2.04198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20045468     iterations=    14 aa     0.575260         1.74757       -0.702027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77800896     iterations=    12 aa     0.302163         2.34423        0.567522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17253002     iterations=    10 aa    -0.675500        -1.55208        0.848885E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22776472     iterations=     9 aa     -2.09206        -2.33100        0.387169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83372320     iterations=    13 aa     -1.55002        -1.15143       -0.126923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09477905     iterations=     9 aa     -2.30746        -1.00904        -1.11648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20045468     iterations=    12 aa     -1.31295       -0.966057        -1.81091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18255445     iterations=     6 aa     -1.37872       -0.884953         1.40209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26182820     iterations=    10 aa     0.131858        0.717764        -1.26099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18255445     iterations=     8 aa    -0.198272E-01    -2.07859        -1.78916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17253002     iterations=    11 aa     -1.04258        -1.34312       -0.288699    
guidesymopt> BEST orientation guidesym value     -20.89245201     for aa     0.5933069469E-01    -2.302975351       -0.8507437226     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2389187     RMS=    0.7567540813E-02
guidesymcheck> mean and sd:         0.4398185476        0.3318142987 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5818155966        1.5818155966       -3.3509667732
guidesymcheck> mean and sd:         0.4036765407        0.2781965356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.2772034092        2.1863271960       -3.9098934842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8177 E=    -121.196684348244     steps=   81 RMS= 0.79027E-02 Markov E=    -121.238918685928     t=      500.0
guidesymopt> initial guidesym value for identity orientation=    -20.44712328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38284931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53034643     iterations=    10 aa      1.97081        -2.36713        0.154098    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.11742729     iterations=     8 aa     -1.58990        -1.35026       -0.253851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11742729     iterations=     9 aa      1.12577        -2.11610         1.28884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64811698     iterations=    13 aa      1.00875        0.404926         1.36178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96170370     iterations=    13 aa     -1.00767        0.335230        -2.24177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11742729     iterations=    18 aa      1.58479        -1.96123         1.44695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53034643     iterations=    10 aa     0.923310E-01    0.776870E-01    -1.03400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80256505     iterations=    15 aa     0.538928       -0.804332       -0.545128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80256505     iterations=    14 aa    -0.177718         2.33111       -0.876102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37433363     iterations=    14 aa     -2.01690        0.133751E-01     2.05719    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96170370     iterations=    15 aa    -0.685705       -0.490780       -0.499778    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38284931     iterations=     8 aa     0.490756         1.09125        -2.20185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96170370     iterations=    11 aa      2.38341        0.417267       -0.701350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33580366     iterations=     5 aa     -1.34000        0.168988         2.61274    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02735101     iterations=    18 aa     0.318540         1.25981         1.03246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34987230     iterations=    14 aa    -0.922928        -1.72557         1.09007    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38284931     iterations=    10 aa      2.36010        0.761387         1.12068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11742729     iterations=    16 aa     -2.13994       -0.465734       -0.829641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96170370     iterations=    19 aa    -0.305454         2.43306        0.785744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22607228     iterations=     9 aa     0.338108        0.491992       -0.807814    
guidesymopt> BEST orientation guidesym value     -21.38284931     for aa    -0.5440825773        0.7740689500       -0.3278351633     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1966843     RMS=    0.7902746359E-02
guidesymcheck> mean and sd:         0.3833527191        0.3118501185 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3698893220        0.2821223559 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8178 E=    -120.462188167612     steps=   77 RMS= 0.78366E-02 Markov E=    -121.196684348244     t=      500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8179 E=    -119.657676705101     steps=   76 RMS= 0.43861E-02 Markov E=    -121.196684348244     t=      500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8180 E=    -121.316132662219     steps=   97 RMS= 0.69498E-02 Markov E=    -121.196684348244     t=      500.2
guidesymopt> initial guidesym value for identity orientation=    -20.14212673    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79073009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70980798     iterations=    19 aa    -0.901322       -0.114279        -1.33552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29222457     iterations=    13 aa     -2.28174       -0.177012        0.476803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29222457     iterations=     8 aa     -1.55430         1.68188       -0.484532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30648490     iterations=    15 aa     0.948939        -1.07770         1.11490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70980798     iterations=    10 aa    -0.977422        0.186650        -1.91481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30648490     iterations=    11 aa     0.419012        -1.29231        0.435906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49210587     iterations=     9 aa    -0.111626        -1.05150        -1.73305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30648490     iterations=     7 aa    -0.957422        -1.11092        -1.27668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27776642     iterations=    11 aa     -2.18340        0.622051E-01    0.219984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12272556     iterations=     8 aa     -1.03131         1.09099        -1.46733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70085180     iterations=    15 aa      1.26750        0.159515        -1.13185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30648490     iterations=     8 aa    -0.907298         1.60612        0.651321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25708943     iterations=    11 aa     0.338044        -2.93693        0.125007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70980798     iterations=    16 aa    -0.932705        0.929993        -2.95663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70085180     iterations=     7 aa      1.27070        -1.16376        -2.51919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17829179     iterations=     7 aa     0.182718        0.214599         1.85790    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79073009     iterations=     9 aa     0.613426        -2.14934       -0.553189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17829179     iterations=    15 aa     0.205143        0.173021         1.53048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70980798     iterations=    13 aa      2.33472        -1.44614        -1.20262    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79073009     iterations=    12 aa     -1.03707        -2.29670        -1.22389    
guidesymopt> BEST orientation guidesym value     -20.79073009     for aa     -1.037072531        -2.296696292        -1.223890606     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3161327     RMS=    0.6949782391E-02
guidesymcheck> mean and sd:         0.4055588711        0.2595186595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4238420843        0.2879319219 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3841659929        1.5585173351       -3.2707267325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8181 E=    -120.956130812459     steps=   91 RMS= 0.76980E-02 Markov E=    -121.316132662219     t=      500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8182 E=    -120.659882957284     steps=   91 RMS= 0.75264E-02 Markov E=    -121.316132662219     t=      500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8183 E=    -121.320493128523     steps=   73 RMS= 0.63776E-02 Markov E=    -121.316132662219     t=      500.4
guidesymopt> initial guidesym value for identity orientation=    -20.10579778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76160704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76160704     iterations=     9 aa      1.12754        -1.88653       -0.254515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03314487     iterations=     4 aa     0.923335        -1.40966        -2.05232    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76160704     iterations=    13 aa      1.97824         1.99758         1.45467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99151922     iterations=    20 aa      2.39375       -0.249926         1.84149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27069758     iterations=    10 aa     0.416474       -0.894103        -1.42248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31414975     iterations=     8 aa      2.01618       -0.687088        0.151219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20486943     iterations=    10 aa     0.159753       -0.495779E-01     1.40828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20898866     iterations=    15 aa     0.244564E-01    0.204660        -1.90313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26399047     iterations=    10 aa     -1.08565         1.71696       -0.358384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42849649     iterations=     6 aa      2.16553         1.94251        -1.42110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20471793     iterations=    12 aa      1.55761        -1.61648        0.567581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92938939     iterations=    10 aa     0.252511         1.89111         2.23145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30021444     iterations=     8 aa     -1.34088       -0.844347        -1.72932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42849649     iterations=     9 aa    -0.118312        -1.05063        -1.75300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10516307     iterations=    13 aa    -0.720836         1.28445       -0.710915    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76160704     iterations=    13 aa    -0.906352        -1.40090         3.13709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42849649     iterations=    11 aa     0.272889       -0.918972        -1.02225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88213279     iterations=    12 aa    -0.622869        0.437121         2.20041    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76160704     iterations=     6 aa      2.37485        0.467930         1.05491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25481538     iterations=    12 aa     -1.95217        -1.28545        0.871625    
guidesymopt> BEST orientation guidesym value     -20.76160704     for aa      2.374852543        0.4679297106         1.054906186     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3204931     RMS=    0.6377584815E-02
guidesymcheck> mean and sd:         0.4109869968        0.2577228256 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314952764        0.2907231033 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8184 E=    -120.135873276851     steps=  144 RMS= 0.70587E-02 Markov E=    -121.320493128523     t=      500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8185 E=    -120.265595156015     steps=  157 RMS= 0.53893E-02 Markov E=    -121.320493128523     t=      500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8186 E=    -121.013553387279     steps=   92 RMS= 0.75415E-02 Markov E=    -121.320493128523     t=      500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8187 E=    -119.911176408033     steps=  130 RMS= 0.61868E-02 Markov E=    -121.320493128523     t=      500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8188 E=    -120.302891451554     steps=   72 RMS= 0.71376E-02 Markov E=    -121.320493128523     t=      500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8189 E=    -120.776337659038     steps=  181 RMS= 0.77494E-02 Markov E=    -121.320493128523     t=      500.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8190 E=    -120.170031148285     steps=  107 RMS= 0.71089E-02 Markov E=    -121.320493128523     t=      500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8191 E=    -119.655995209171     steps=  114 RMS= 0.74926E-02 Markov E=    -121.320493128523     t=      501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8192 E=    -119.848004619931     steps=   98 RMS= 0.70521E-02 Markov E=    -121.320493128523     t=      501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8193 E=    -121.405129631833     steps=  102 RMS= 0.79243E-02 Markov E=    -121.320493128523     t=      501.1
guidesymopt> initial guidesym value for identity orientation=    -20.22331107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23863287    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79405555     iterations=    16 aa     0.721496         1.09809        -2.45785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24504443     iterations=    18 aa    -0.167790        -1.27841        -1.59344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51855742     iterations=    14 aa     -1.18698         1.72591       -0.692372    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79405555     iterations=    14 aa    -0.664379        0.700238       -0.551062E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15519384     iterations=    10 aa     -2.80016       -0.425521        0.216087E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59067284     iterations=     9 aa     -2.32018        0.139545        -1.05417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15519384     iterations=    15 aa     0.279997        0.149615        0.771353    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51855742     iterations=     9 aa     0.432121        -1.15770        -1.41696    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79405555     iterations=    11 aa      2.10253       -0.721066        0.507933    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79405555     iterations=     9 aa    -0.195626         1.00175        -1.09396    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79405555     iterations=    20 aa      1.91295         2.05883         1.47147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08730695     iterations=     8 aa    -0.409119E-01    0.251115       -0.416514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15519384     iterations=     7 aa     -2.76263       -0.631316        0.541491E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22122855     iterations=     6 aa     0.923346         1.13380        0.664741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55548041     iterations=    14 aa     -1.08200         1.37543         2.52923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23863287     iterations=     9 aa      2.00858        -2.41218       -0.456076E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66928420     iterations=    17 aa      2.33597        0.601423       -0.578647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14111612     iterations=     9 aa    -0.786909        -1.93076         1.67837    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79405555     iterations=     8 aa     0.400056         1.11792        -2.05242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66928420     iterations=    18 aa     0.638079         2.29151        0.441534    
guidesymopt> BEST orientation guidesym value     -20.79405555     for aa     0.4000557053         1.117918562        -2.052421878     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4051296     RMS=    0.7924348791E-02
guidesymcheck> mean and sd:         0.4255452448        0.2723220047 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4275440041        0.2876121299 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8194 E=    -119.104844164230     steps=   81 RMS= 0.65499E-02 Markov E=    -121.405129631833     t=      501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8195 E=    -120.139237421098     steps=  138 RMS= 0.63938E-02 Markov E=    -121.405129631833     t=      501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8196 E=    -121.036847181182     steps=   63 RMS= 0.77036E-02 Markov E=    -121.405129631833     t=      501.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8197 E=    -119.748969018466     steps=  101 RMS= 0.61349E-02 Markov E=    -121.405129631833     t=      501.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8198 E=    -121.458698405440     steps=   53 RMS= 0.49870E-02 Markov E=    -121.405129631833     t=      501.4
guidesymopt> initial guidesym value for identity orientation=    -20.23371227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64986356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12351417     iterations=    13 aa     0.467150         1.24225       -0.803932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45652080     iterations=    10 aa    -0.749784        -1.03217        -2.62771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93310421     iterations=    12 aa     0.911821         1.70533       -0.645434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32783514     iterations=     9 aa     0.413429E-01     2.20096        -2.52753    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90016799     iterations=    12 aa     0.786488         1.09573        -2.51105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44180661     iterations=     8 aa     0.623588        -1.02378        -1.11727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96887079     iterations=    12 aa     -1.06428        -1.31508         1.92858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90582807     iterations=     9 aa     0.979521       -0.845379        -1.77881    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90016799     iterations=    10 aa     -1.11016       -0.179081         1.72319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64986356     iterations=    11 aa    -0.391234       -0.717661        0.427190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03257723     iterations=     9 aa     -1.49194       -0.927422       -0.743600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32783514     iterations=     9 aa     -1.28485       -0.672877        0.595868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32783514     iterations=    10 aa     0.256924        -2.04082         2.38468    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90016799     iterations=    17 aa      2.34734        0.392229         1.02794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60893805     iterations=    11 aa      2.13415        -1.76975         1.57595    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90016799     iterations=    20 aa     -1.11164       -0.695129         2.41241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18879222     iterations=    15 aa      2.32976        -1.99933        0.381483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43794760     iterations=     8 aa     0.437885         2.56484        -1.33060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81328244     iterations=     7 aa     -1.53717         1.38887         1.79986    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90016799     iterations=     8 aa     -1.06861        0.244914E-01     1.39651    
guidesymopt> BEST orientation guidesym value     -20.90016799     for aa     -1.068606254        0.2449140120E-01     1.396512075     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4586984     RMS=    0.4987012861E-02
guidesymcheck> mean and sd:         0.4007215196        0.2643625820 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4086292918        0.2932227640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3377693368        1.8010074619       -3.5276175828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8199 E=    -121.154338201630     steps=   71 RMS= 0.74614E-02 Markov E=    -121.458698405440     t=      501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8200 E=    -120.573769892891     steps=   69 RMS= 0.70170E-02 Markov E=    -121.458698405440     t=      501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8201 E=    -121.235582384275     steps=   66 RMS= 0.64208E-02 Markov E=    -121.458698405440     t=      501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8202 E=    -121.105914613535     steps=   65 RMS= 0.64981E-02 Markov E=    -121.458698405440     t=      501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8203 E=    -120.446111540937     steps=   82 RMS= 0.65781E-02 Markov E=    -121.458698405440     t=      501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8204 E=    -119.723264629741     steps=   92 RMS= 0.57497E-02 Markov E=    -121.458698405440     t=      501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8205 E=    -120.642889839524     steps=   53 RMS= 0.69825E-02 Markov E=    -121.458698405440     t=      501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8206 E=    -121.457677885891     steps=   63 RMS= 0.70649E-02 Markov E=    -121.458698405440     t=      501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8207 E=    -121.060573726018     steps=   70 RMS= 0.58593E-02 Markov E=    -121.458698405440     t=      501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8208 E=    -121.459778430045     steps=   54 RMS= 0.64640E-02 Markov E=    -121.458698405440     t=      501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8209 E=    -121.042877893198     steps=   71 RMS= 0.57833E-02 Markov E=    -121.459778430045     t=      501.8
guidesymopt> initial guidesym value for identity orientation=    -20.04086383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47838674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99759482     iterations=    14 aa    -0.369761       -0.773186        -2.15335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05380263     iterations=     6 aa     0.330626        -1.84149        -1.65123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47838674     iterations=     9 aa     -1.22835         2.34270         1.06534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46662308     iterations=    15 aa     0.465810        -2.15703         1.36545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40239799     iterations=    13 aa    -0.785315       -0.622055         2.10689    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47838674     iterations=    18 aa      2.22406        0.841946       -0.487162    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47838674     iterations=     9 aa      2.52003       -0.385406       -0.931847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46662308     iterations=    17 aa    -0.158300         1.40692         1.67794    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47838674     iterations=    14 aa      1.29289        -2.97883        -1.26681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99759482     iterations=    10 aa      1.92164         2.12359        -1.01989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90080013     iterations=    12 aa     -1.29123         1.17284        -1.48804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95830591     iterations=    17 aa    -0.345438E-01    -1.39973        0.732965E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21326439     iterations=    11 aa     0.131470E-03     2.13106       -0.894593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89471021     iterations=    11 aa      1.01765         2.48509       -0.163249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40239799     iterations=    14 aa    -0.349888        -2.65123        -1.08817    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06418083     iterations=    11 aa     -1.07703        -2.29837        -1.21920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89414386     iterations=    15 aa     0.267522        0.228524        -1.00315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03286451     iterations=     8 aa     0.448571        -2.25604        -1.79010    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06418083     iterations=    15 aa      1.23794        -1.81747       -0.193234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09101904     iterations=    12 aa      2.55686         1.72780       -0.739346E-02
guidesymopt> BEST orientation guidesym value     -21.06418083     for aa     -1.077032609        -2.298366135        -1.219198579     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0428779     RMS=    0.5783270507E-02
guidesymcheck> mean and sd:         0.3590078454        0.3022205191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3878171182        1.3878171182       -3.6801280660
guidesymcheck> mean and sd:         0.3564772927        0.2920526099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.2381111740        1.2841918471       -3.5465494839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8210 E=    -119.735795416438     steps=   84 RMS= 0.63890E-02 Markov E=    -121.042877893198     t=      501.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8211 E=    -120.760007273850     steps=  212 RMS= 0.72089E-02 Markov E=    -121.042877893198     t=      502.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8212 E=    -120.667329174502     steps=   73 RMS= 0.73497E-02 Markov E=    -121.042877893198     t=      502.1
guidesymopt> initial guidesym value for identity orientation=    -19.99423889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32706978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91885848     iterations=    11 aa     -1.55370        0.919912       -0.719045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04898069     iterations=     9 aa    -0.732060        -1.21684       -0.787741    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45158199     iterations=    11 aa    -0.335936E-01    -2.20947        0.559693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32706978     iterations=    21 aa    -0.158035        -1.11513         1.38764    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54948457     iterations=    16 aa    -0.994188        0.441715        -2.42665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91885848     iterations=     9 aa     0.639449        -1.56188        -1.83825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07977794     iterations=    17 aa     -2.02771       -0.334924         2.53285    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15451750     iterations=    11 aa     0.688705        -2.13529       -0.511300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04126966     iterations=    12 aa     0.581527         1.75151         1.49613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09379275     iterations=     6 aa     0.348293        -2.47600         1.63145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72535099     iterations=     9 aa     0.479492        0.991367        0.572666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54948457     iterations=    12 aa     0.744840       -0.857211         2.58377    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00917748     iterations=     6 aa     0.996734        -1.29756       -0.925526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91629051     iterations=    14 aa     0.882971         2.54412       -0.747175E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72535099     iterations=    11 aa     0.283123        -2.23071         1.05694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04898069     iterations=    11 aa      1.49756         1.21194        -1.15827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04864673     iterations=    11 aa     -1.30383        -1.82772       -0.738939    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15451750     iterations=     8 aa     -1.07084        -2.30447        -1.21618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49668704     iterations=    19 aa    -0.444405        0.726446        -1.00945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54948457     iterations=    13 aa     0.758118       -0.853763         2.60258    
guidesymopt> BEST orientation guidesym value     -21.15451750     for aa     -1.070835907        -2.304465203        -1.216180397     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6673292     RMS=    0.7349749765E-02
guidesymcheck> mean and sd:         0.3614578279        0.3018119956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4282933970        1.4282933970       -3.4914547020
guidesymcheck> mean and sd:         0.3520281333        0.2786758365 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8213 E=    -120.478962994685     steps=  108 RMS= 0.58336E-02 Markov E=    -120.667329174502     t=      502.2
guidesymopt> initial guidesym value for identity orientation=    -20.09936147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79679230    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79679230     iterations=    10 aa      1.66365         1.58985       -0.109225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65464246     iterations=    15 aa    -0.273624         1.20731         1.75360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79679230     iterations=    16 aa     -1.00005        0.229476        -2.03387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17633408     iterations=    11 aa     -2.05884        0.975703         1.51028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06049629     iterations=    10 aa      1.03823        -1.12950        -1.33521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20781636     iterations=    10 aa     0.711134        -2.06864        -1.57247    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79679230     iterations=    14 aa    -0.898281         1.16343        -3.20583    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79679230     iterations=    12 aa      2.49106       -0.194564       -0.909006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53157531     iterations=    16 aa      1.54321         2.21585        -1.50154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10303198     iterations=    38 aa     0.870503        0.383220        -2.87328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97756120     iterations=     7 aa      2.31340       -0.820110         1.24772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65464246     iterations=    10 aa      1.23185       -0.625008        -2.25044    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37835955     iterations=    10 aa     -1.01288       -0.959028         2.74673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38884757     iterations=     9 aa     -1.02270         2.26478       -0.709550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62802744     iterations=    16 aa      1.08319        0.575221       -0.411422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05095252     iterations=    10 aa      1.14910         1.66257         1.01602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21736561     iterations=    14 aa     -1.21450        -2.70338       -0.272433    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38884757     iterations=     9 aa     -2.11036        -1.46957        0.886620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06049629     iterations=     8 aa    -0.631737        -2.07427         1.74115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53157531     iterations=     9 aa      2.01246         2.02180        -1.57685    
guidesymopt> BEST orientation guidesym value     -21.37835955     for aa     -1.012883359       -0.9590276507         2.746725015     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4789630     RMS=    0.5833605639E-02
guidesymcheck> mean and sd:         0.3419682298        0.3012579986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3737814959        1.3737814959       -3.6889240269
guidesymcheck> mean and sd:         0.3372089013        0.2854292321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8214 E=    -119.558967093013     steps=  108 RMS= 0.69252E-02 Markov E=    -120.478962994685     t=      502.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8215 E=    -119.887204197597     steps=   72 RMS= 0.67733E-02 Markov E=    -120.478962994685     t=      502.3
guidesymopt> initial guidesym value for identity orientation=    -20.26993693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89400664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26353256     iterations=    12 aa     -1.38143        -2.57837        0.793761    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16724217     iterations=    15 aa      1.84483        -1.23551        0.231267    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20324806     iterations=     7 aa      1.49447        -1.93679        0.292880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44325452     iterations=    10 aa     0.288407        0.762691       -0.338418E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16724217     iterations=    18 aa      1.45176        -1.66795       -0.617382E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68229140     iterations=    14 aa     0.268963E-01     1.09595         1.13711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83192530     iterations=    23 aa     0.322489        -1.04423         2.13523    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16724217     iterations=    15 aa     0.111943        -2.32728       -0.775059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56421659     iterations=    11 aa     -1.45525         1.08319        -1.19159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32334771     iterations=     8 aa      1.17049         1.10679         1.86415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56511947     iterations=    18 aa     0.927824         1.20424         1.16552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89400664     iterations=    10 aa     0.948934       -0.202200        0.863208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56421659     iterations=     8 aa     -1.46159         1.06913        -1.17991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15346113     iterations=     7 aa    -0.378480         2.93111       -0.440685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56511947     iterations=    15 aa      1.40607       -0.386017       -0.772535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89400664     iterations=    15 aa     0.793452       -0.502697        0.208307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89400664     iterations=    10 aa     -2.32078       -0.102953        0.777033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43972526     iterations=    12 aa      1.61398        0.581210        -2.13675    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16724217     iterations=    17 aa      2.13022         1.71411         1.36740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83192530     iterations=    14 aa    -0.914510       -0.129861        -1.06462    
guidesymopt> BEST orientation guidesym value     -21.16724217     for aa     0.1119429847        -2.327283751       -0.7750592542     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8872042     RMS=    0.6773300273E-02
guidesymcheck> mean and sd:         0.3903031593        0.3175017882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3919506461        0.3197839783 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8216 E=    -119.121125808471     steps=   81 RMS= 0.61999E-02 Markov E=    -119.887204197597     t=      502.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8217 E=    -120.432811966691     steps=  155 RMS= 0.76188E-02 Markov E=    -119.887204197597     t=      502.5
guidesymopt> initial guidesym value for identity orientation=    -20.41252051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85561233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62454343     iterations=    10 aa    -0.439706        0.910613         2.41806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65425057     iterations=     9 aa     0.957291        -2.06604         1.28252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53708980     iterations=     7 aa     0.548606E-01    -1.36460       -0.114803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67359360     iterations=     9 aa     -2.10914       -0.665744       -0.731252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18251378     iterations=    10 aa      2.68889       -0.647111E-01    -1.46590    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15227202     iterations=    15 aa     -1.17005        -2.32890        -1.21327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85561233     iterations=    13 aa     0.941339         2.40333        -1.05151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74119551     iterations=     8 aa    -0.587815        0.564280        -2.49395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67359360     iterations=    13 aa     -1.05786        0.984963         2.56074    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15227202     iterations=     8 aa      2.37606        0.838374         1.10381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85099548     iterations=     9 aa     -1.07806        0.712089        -2.31731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74119551     iterations=    11 aa     0.381222       -0.807895         2.82609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53877321     iterations=    10 aa     0.102956        -3.05257        0.146195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85099548     iterations=    16 aa     0.154640         2.29870        0.881354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54899186     iterations=     9 aa      1.48797        -2.45010        0.650314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65425057     iterations=    16 aa     0.996932        -2.05790         1.29997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33843543     iterations=     6 aa    -0.467889        -1.30104       -0.964834E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59523876     iterations=    11 aa      1.10765        0.956943        0.880075    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15227202     iterations=    19 aa    -0.484563        0.778633       -0.447657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41294154     iterations=    15 aa      1.21079       -0.887441       -0.540531    
guidesymopt> BEST orientation guidesym value     -21.15227202     for aa      2.376060463        0.8383742056         1.103805017     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4328120     RMS=    0.7618818748E-02
guidesymcheck> mean and sd:         0.4092288463        0.3374605094 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5271998139        1.5271998139       -3.6876448016
guidesymcheck> mean and sd:         0.4032648784        0.3219866090 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3741654756        1.4968979360       -3.5029052826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8218 E=    -119.977909576029     steps=   93 RMS= 0.79003E-02 Markov E=    -120.432811966691     t=      502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8219 E=    -120.411950069933     steps=  132 RMS= 0.74549E-02 Markov E=    -120.432811966691     t=      502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8220 E=    -119.909633968778     steps=   73 RMS= 0.73520E-02 Markov E=    -120.432811966691     t=      502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8221 E=    -120.446147179530     steps=  146 RMS= 0.78952E-02 Markov E=    -120.432811966691     t=      502.8
guidesymopt> initial guidesym value for identity orientation=    -20.19589109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32252235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10291685     iterations=     9 aa     -1.00345       -0.814344         2.65101    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10291685     iterations=    11 aa     -1.04525       -0.433232         2.15399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03279262     iterations=    11 aa     -2.71537        0.938598         1.25681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10291685     iterations=    11 aa      2.34421         1.08375         1.17345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63599489     iterations=    10 aa     0.955977        0.154453         1.47225    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10291685     iterations=    11 aa     -2.20454        -1.87577        -1.39807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32162584     iterations=    10 aa    -0.973692         2.18586         2.28315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64243491     iterations=    25 aa     -1.22268        -1.76122       -0.251860E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50808077     iterations=    13 aa     0.265565         1.74174       -0.321708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54545465     iterations=    14 aa    -0.614398         1.55404        0.815065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64243491     iterations=    18 aa    -0.363908         1.07822         1.65013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45181269     iterations=     6 aa     0.565942         1.53106         1.54784    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10291685     iterations=     7 aa    -0.873382E-01    -2.39197       -0.852309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24837344     iterations=    17 aa      1.27455        0.173718        0.938487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45961264     iterations=    26 aa     -2.11313       -0.419892       -0.561096    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10291685     iterations=    13 aa     -1.06809        -2.35131        -1.17336    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10291685     iterations=    11 aa     -1.54124        -2.21510        -1.28816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19328701     iterations=     8 aa     -2.46544        0.970662       -0.935061    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10291685     iterations=    18 aa    -0.825899        0.401402        0.613435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45181269     iterations=     9 aa    -0.392003E-01    -2.14090         1.78633    
guidesymopt> BEST orientation guidesym value     -21.10291685     for aa     -2.204535628        -1.875765190        -1.398068156     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4461472     RMS=    0.7895203426E-02
guidesymcheck> mean and sd:         0.4042352445        0.3617168959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.1551423910        2.1551423910       -3.5289764667
guidesymcheck> mean and sd:         0.4054795719        0.3556877886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0266033594        2.3656011471       -3.3193516613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8222 E=    -120.992327630723     steps=  111 RMS= 0.68861E-02 Markov E=    -120.446147179530     t=      502.9
guidesymopt> initial guidesym value for identity orientation=    -20.35917415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75749736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30363669     iterations=    16 aa    -0.959337         1.22849        0.508014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76316248     iterations=    20 aa     0.509356        -1.02138         2.66277    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08714694     iterations=    11 aa     -1.03655       -0.848521         2.71456    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08714694     iterations=     9 aa     0.179333        -2.32186       -0.714620    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08714694     iterations=     6 aa     0.273900         1.04266        -1.84989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27103824     iterations=    11 aa    -0.255703        0.412240        -1.61208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91485440     iterations=     8 aa     -1.08256         2.05224       -0.515673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81346365     iterations=    14 aa      1.16304        0.570473E-01    -1.56036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33819885     iterations=    10 aa      2.66466        0.321385E-01    -1.04218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76316248     iterations=    14 aa    -0.451396       -0.689180        0.746969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93306844     iterations=    16 aa     0.291850        -2.01049       -0.552896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54975259     iterations=    10 aa      1.13180         1.22129         2.20335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64916851     iterations=     9 aa     0.189160         2.72403        0.664466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49203470     iterations=    14 aa     -1.68684       -0.430952        0.153312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35771478     iterations=     6 aa     -1.15038        0.773996        -1.31823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49249993     iterations=    10 aa     -1.51336       -0.338090        0.438339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49203470     iterations=    11 aa     0.781241         1.37530         1.47630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56167377     iterations=    12 aa      1.16586        -1.00136         1.40686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56167377     iterations=    23 aa     -2.21302        0.418135         1.82632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91485440     iterations=    16 aa     0.947396        0.168924         1.42690    
guidesymopt> BEST orientation guidesym value     -21.08714694     for aa     0.2738996830         1.042656972        -1.849890426     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9923276     RMS=    0.6886120526E-02
guidesymcheck> mean and sd:         0.4481074722        0.3676696951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6767142839        1.6767142839       -2.9457018641
guidesymcheck> mean and sd:         0.4284017870        0.3404203821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6898170582        2.0314029086       -3.6410986892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8223 E=    -120.258950845308     steps=   92 RMS= 0.79318E-02 Markov E=    -120.992327630723     t=      503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8224 E=    -120.993153899622     steps=   56 RMS= 0.65617E-02 Markov E=    -120.992327630723     t=      503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8225 E=    -120.731874496109     steps=  107 RMS= 0.58158E-02 Markov E=    -120.993153899622     t=      503.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8226 E=    -120.511007955130     steps=  150 RMS= 0.49087E-02 Markov E=    -120.993153899622     t=      503.1
guidesymopt> initial guidesym value for identity orientation=    -20.25145832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86046674    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04138026     iterations=     8 aa     0.987153        0.464025         2.35366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64729430     iterations=     5 aa    -0.336362         2.12928        -1.28184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83511945     iterations=    14 aa    -0.225013E-01    -2.24762        0.626391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64729430     iterations=     8 aa     -1.18420        -2.19245         1.75448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38950996     iterations=     8 aa      2.46172        0.634704       -0.931478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86046674     iterations=    22 aa      2.32295       -0.255309       -0.939367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56321092     iterations=    10 aa     -2.10947        0.382989         1.07583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78983635     iterations=    16 aa    -0.808045        0.489779        0.522132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60601360     iterations=    15 aa      1.85403         1.18964         1.78074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83511945     iterations=    19 aa     0.534311        0.804309       -0.290905E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43349297     iterations=     8 aa    -0.931599E-01   -0.111768       -0.632451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50660108     iterations=    12 aa     -2.99554       -0.495172       -0.427597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83511945     iterations=    14 aa    -0.871935E-01     1.02951         1.20086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49432745     iterations=     8 aa     0.845584        -2.15250        0.395789    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48662375     iterations=    18 aa     0.497335        -1.39650        0.436416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58491438     iterations=    12 aa      1.34764       -0.136357       -0.414356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43349297     iterations=     9 aa     0.435343E-01   -0.147887         1.32631    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04138026     iterations=    11 aa     -2.46197       -0.875403E-02    0.807864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62301058     iterations=     8 aa    -0.676829        0.303440        -1.96767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86046674     iterations=    16 aa     -1.04800       -0.711891E-01    -1.24601    
guidesymopt> BEST orientation guidesym value     -21.04138026     for aa     -2.461971395       -0.8754025508E-02    0.8078639082     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5110080     RMS=    0.4908691254E-02
guidesymcheck> mean and sd:         0.4488598171        0.3539783722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7254656900        1.7254656900       -3.2456561401
guidesymcheck> mean and sd:         0.4509216891        0.3268952856 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8227 E=    -120.510814956777     steps=   82 RMS= 0.73011E-02 Markov E=    -120.511007955130     t=      503.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8228 E=    -120.511205449303     steps=   73 RMS= 0.53661E-02 Markov E=    -120.510814956777     t=      503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8229 E=    -119.594480068986     steps=  118 RMS= 0.70491E-02 Markov E=    -120.511205449303     t=      503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8230 E=    -119.795898269283     steps=   86 RMS= 0.73864E-02 Markov E=    -120.511205449303     t=      503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8231 E=    -120.492499913585     steps=   88 RMS= 0.56867E-02 Markov E=    -120.511205449303     t=      503.5
guidesymopt> initial guidesym value for identity orientation=    -20.11364003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65420643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52188843     iterations=     6 aa      1.07228         1.09492         2.08727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89791892     iterations=    13 aa     -1.00777       -0.475904         2.26048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33727763     iterations=    20 aa      1.77272       -0.489737       -0.537911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41302572     iterations=     7 aa     0.174110        0.682329E-01    0.579523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61990402     iterations=    22 aa     0.603303         2.56276        0.727295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37364476     iterations=    12 aa     -1.18382        -1.03830        0.560627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86377107     iterations=     8 aa     -1.10457        0.258188        -1.78457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79601357     iterations=    15 aa     0.946781        -1.89082       -0.344531E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86377107     iterations=    13 aa      2.31243       -0.806450        -1.14613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52188843     iterations=    10 aa      1.26040        0.152468        0.969483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83799819     iterations=    10 aa     0.751731         2.43797       -0.952471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79601357     iterations=    12 aa     -1.03614        0.401092         1.28145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37364476     iterations=    11 aa     -1.58265        0.791927E-01   -0.653600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37364476     iterations=     9 aa      1.62848       -0.620497E-01   -0.624144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79601357     iterations=    11 aa     0.915396E-01     1.07813        -1.04773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76023921     iterations=    20 aa    -0.786301        0.937287         2.29675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61176735     iterations=    11 aa     0.208813        -2.38988         1.88553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76023921     iterations=    11 aa     0.498074        0.797910        0.208176E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83799819     iterations=    15 aa     0.978698        0.329525         2.17666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36556563     iterations=    12 aa     -1.69544        0.604093         1.61711    
guidesymopt> BEST orientation guidesym value     -20.89791892     for aa     -1.007772302       -0.4759035200         2.260481452     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4924999     RMS=    0.5686684978E-02
guidesymcheck> mean and sd:         0.4506492065        0.3428773909 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4876405172        1.4876405172       -3.4252399851
guidesymcheck> mean and sd:         0.4622544630        0.3682545404 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0187892850        3.5064298021       -3.4252399851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8232 E=    -120.648790346651     steps=   76 RMS= 0.78265E-02 Markov E=    -120.492499913585     t=      503.5
guidesymopt> initial guidesym value for identity orientation=    -19.95333219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91638261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27455550     iterations=    15 aa     0.783663E-02   -0.635543       -0.556012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42972617     iterations=    10 aa    -0.735595         2.43491       -0.536933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69514502     iterations=    11 aa      2.10298         1.61155        -1.51655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76661941     iterations=    20 aa    -0.966732       -0.183555         1.75439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07926194     iterations=     4 aa    -0.654775         1.78204        0.652583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37916205     iterations=     9 aa    -0.538731        -1.33005         1.37894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62232893     iterations=     7 aa      1.22319        -2.14710         1.11355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69514502     iterations=    10 aa      1.13746       -0.218011         1.46902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45561949     iterations=     7 aa     -1.50441       -0.837337        0.332643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43834497     iterations=    13 aa     -1.83805        -1.45562        -2.27593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43834497     iterations=    14 aa     0.789726         1.71276        -1.79800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75241627     iterations=    11 aa    -0.132031        0.935203         1.80140    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91638261     iterations=     9 aa      2.21708       -0.901842        -1.31787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34023726     iterations=    17 aa      2.78642        0.388683        0.482183    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91638261     iterations=    25 aa    -0.325974         2.52469        -3.38159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20021432     iterations=     9 aa     -2.68696        -1.03722        0.742104E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69514502     iterations=     8 aa    -0.816135        -1.04714        -2.17476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75241627     iterations=    13 aa    -0.955923        0.880470         3.01426    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91638261     iterations=    17 aa     0.211431E-01     2.20638        0.933072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34023726     iterations=    10 aa     0.217945        0.534880        -2.41595    
guidesymopt> BEST orientation guidesym value     -20.91638261     for aa    -0.3259740398         2.524689866        -3.381594457     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6487903     RMS=    0.7826503503E-02
guidesymcheck> mean and sd:         0.4348592038        0.2679286891 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4524194804        0.3000125397 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8233 E=    -120.587146939600     steps=  110 RMS= 0.72883E-02 Markov E=    -120.648790346651     t=      503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8234 E=    -119.897750866567     steps=  105 RMS= 0.76353E-02 Markov E=    -120.648790346651     t=      503.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8235 E=    -119.751408381880     steps=   79 RMS= 0.67071E-02 Markov E=    -120.648790346651     t=      503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8236 E=    -120.170836123286     steps=   98 RMS= 0.53753E-02 Markov E=    -120.648790346651     t=      503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8237 E=    -120.620971174700     steps=  144 RMS= 0.53968E-02 Markov E=    -120.648790346651     t=      503.9
guidesymopt> initial guidesym value for identity orientation=    -20.16447946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21787288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44096890     iterations=    10 aa    -0.439781       -0.757849       -0.945042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33498213     iterations=     9 aa      1.33866        -1.62886        -1.35579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21787288     iterations=    12 aa     -1.07307        0.408795        -2.03697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81104306     iterations=    18 aa      1.32687         1.96595        -1.26804    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21787288     iterations=    19 aa    -0.453385       -0.838707        0.595508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97430985     iterations=    15 aa    -0.381184        0.841710       -0.728488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77865566     iterations=    10 aa    -0.969013        -2.07858        -1.00271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82577706     iterations=    11 aa     0.999109       -0.385475         1.08367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62011514     iterations=     9 aa    -0.200287        -1.86339       -0.246754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82188150     iterations=     8 aa     0.104308         2.94342        0.172487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82188150     iterations=    12 aa      2.96525        0.352805       -0.256767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33498213     iterations=     9 aa     -1.26935       -0.231944        0.663999E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90931783     iterations=    10 aa    -0.920875E-01    0.972631         1.80231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90931783     iterations=     8 aa     0.199097        0.875258         1.21514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44234135     iterations=     9 aa     -2.17129       -0.391748        -2.09051    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21787288     iterations=    17 aa     -1.53892         2.20851         1.34974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82188150     iterations=    11 aa     0.102561         2.94354        0.172659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81104306     iterations=    13 aa      1.18853       -0.214230         1.55072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85197263     iterations=    10 aa      2.08568         1.17569        0.628498E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64447680     iterations=    11 aa      1.16894        -2.36343         2.20980    
guidesymopt> BEST orientation guidesym value     -21.21787288     for aa     -1.073073264        0.4087946510        -2.036974194     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6209712     RMS=    0.5396804932E-02
guidesymcheck> mean and sd:         0.3965732946        0.2915879276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4121690706        0.3270806833 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8238 E=    -120.619328978489     steps=   72 RMS= 0.69018E-02 Markov E=    -120.620971174700     t=      504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8239 E=    -120.618805249321     steps=   96 RMS= 0.77513E-02 Markov E=    -120.619328978489     t=      504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8240 E=    -120.619183085308     steps=   58 RMS= 0.62478E-02 Markov E=    -120.618805249321     t=      504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8241 E=    -120.386420605991     steps=   80 RMS= 0.72034E-02 Markov E=    -120.619183085308     t=      504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8242 E=    -119.212901808875     steps=  108 RMS= 0.78627E-02 Markov E=    -120.619183085308     t=      504.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8243 E=    -119.317394958498     steps=  127 RMS= 0.73632E-02 Markov E=    -120.619183085308     t=      504.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8244 E=    -120.440022125945     steps=   79 RMS= 0.60717E-02 Markov E=    -120.619183085308     t=      504.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8245 E=    -119.408532050433     steps=  104 RMS= 0.63778E-02 Markov E=    -120.619183085308     t=      504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8246 E=    -120.032389129926     steps=  103 RMS= 0.76808E-02 Markov E=    -120.619183085308     t=      504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8247 E=    -120.462952020656     steps=  133 RMS= 0.66648E-02 Markov E=    -120.619183085308     t=      504.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8248 E=    -120.025376767632     steps=   61 RMS= 0.79437E-02 Markov E=    -120.619183085308     t=      504.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8249 E=    -119.188741387691     steps=  109 RMS= 0.64445E-02 Markov E=    -120.619183085308     t=      504.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8250 E=    -120.443152061959     steps=   97 RMS= 0.67830E-02 Markov E=    -120.619183085308     t=      504.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8251 E=    -120.619725711344     steps=  146 RMS= 0.63712E-02 Markov E=    -120.619183085308     t=      504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8252 E=    -120.618998776005     steps=   73 RMS= 0.78711E-02 Markov E=    -120.619725711344     t=      504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8253 E=    -120.664609110552     steps=   63 RMS= 0.69041E-02 Markov E=    -120.618998776005     t=      504.8
guidesymopt> initial guidesym value for identity orientation=    -20.22924221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03323697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78634278     iterations=     9 aa    -0.778685         2.04161         1.27544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66156792     iterations=     9 aa     -1.36179         1.61022        0.360368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73384678     iterations=    21 aa    -0.312380       -0.138032E-01    -1.76318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38706413     iterations=    11 aa    -0.556047       -0.607755E-01     1.34697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42934909     iterations=     8 aa     0.340151         2.23600         1.66163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78634278     iterations=    18 aa     -1.40703         1.88821         1.55705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55214179     iterations=    13 aa     -2.24554       -0.848413         1.01550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42934909     iterations=    11 aa     0.674996        -2.25106        -1.77151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24466738     iterations=     9 aa     0.624424       -0.376517        -1.71426    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03323697     iterations=    20 aa     0.159317         1.03255        -1.79808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49864758     iterations=    13 aa    -0.415244        -2.14253         1.60801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72203358     iterations=     9 aa     0.948622       -0.302569         1.09364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74911989     iterations=     8 aa    -0.793859        0.251939        -1.34716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31483876     iterations=     6 aa     0.707393        -2.91330        0.553716E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44971297     iterations=    18 aa     -1.93464        0.514882         2.09778    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16403044     iterations=    25 aa     -1.03583        0.625738E-01    -1.51075    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16403044     iterations=    12 aa      2.29864        -1.12054        -1.20507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49864758     iterations=     9 aa      1.10941        -1.01181        -1.49926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74911989     iterations=     6 aa    -0.735972        0.551482        -1.97324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49864758     iterations=    10 aa      1.32933       -0.277779       -0.621950    
guidesymopt> BEST orientation guidesym value     -21.16403044     for aa     -1.035830947        0.6257376389E-01    -1.510747510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6646091     RMS=    0.6904130392E-02
guidesymcheck> mean and sd:         0.4083589703        0.3006817518 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.3838654888        1.3838654888       -2.6500745644
guidesymcheck> mean and sd:         0.4175404035        0.3395591681 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8254 E=    -120.664868670298     steps=   67 RMS= 0.76420E-02 Markov E=    -120.664609110552     t=      504.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8255 E=    -120.144884283056     steps=   94 RMS= 0.62364E-02 Markov E=    -120.664868670298     t=      505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8256 E=    -120.849629094545     steps=  154 RMS= 0.67370E-02 Markov E=    -120.664868670298     t=      505.0
guidesymopt> initial guidesym value for identity orientation=    -20.23213856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46753099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68671620     iterations=    21 aa    -0.256500        -1.33940         1.11010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38809703     iterations=    22 aa     -2.34564         2.00430       -0.200870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38809703     iterations=    13 aa    -0.398843        -3.02874        0.172204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37165452     iterations=    11 aa      1.88821        0.501346        -2.29764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55503676     iterations=     8 aa    -0.127167       -0.235113        0.746116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15344630     iterations=     8 aa    -0.572193        0.659840         1.48795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24043873     iterations=     7 aa      1.85707       -0.406120        -2.47372    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88580997     iterations=     8 aa    -0.448380E-01    -1.08237         1.46244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46753099     iterations=    17 aa      1.22130        -2.30931         1.33424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31771770     iterations=     7 aa      1.02856       -0.965934         1.82762    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88580997     iterations=    13 aa      2.30693       -0.183040       -0.889472    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88580997     iterations=    16 aa     0.754347        -1.14157         2.54373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27989235     iterations=     9 aa     0.304381        -1.87624       -0.938956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60019997     iterations=     9 aa      1.09361         2.09308        -1.35419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31098664     iterations=     8 aa     -1.27911       -0.506317        0.349283    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88580997     iterations=     9 aa      2.25529        0.166683       -0.732134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46260872     iterations=    10 aa     0.838238       -0.585859       -0.669282E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43090722     iterations=    13 aa     0.887108         1.19505         1.30346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46753099     iterations=    17 aa     -2.04368         1.69330        -1.37156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45762164     iterations=    11 aa     -1.00528         2.72959        -1.43832    
guidesymopt> BEST orientation guidesym value     -20.88580997     for aa      2.255286468        0.1666827543       -0.7321340536     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8496291     RMS=    0.6736966575E-02
guidesymcheck> mean and sd:         0.4801751845        0.3919435730 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4885854074        0.4132927209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9138747721        2.4069599307       -3.5080236959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8257 E=    -120.485539890531     steps=  126 RMS= 0.53408E-02 Markov E=    -120.849629094545     t=      505.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8258 E=    -120.193820250979     steps=   92 RMS= 0.74804E-02 Markov E=    -120.849629094545     t=      505.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8259 E=    -119.923115279327     steps=   64 RMS= 0.64303E-02 Markov E=    -120.849629094545     t=      505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8260 E=    -120.590007289208     steps=   68 RMS= 0.69380E-02 Markov E=    -120.849629094545     t=      505.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8261 E=    -120.870795675344     steps=   59 RMS= 0.43738E-02 Markov E=    -120.849629094545     t=      505.3
guidesymopt> initial guidesym value for identity orientation=    -20.22962105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53188176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40688975     iterations=    10 aa      2.49647        0.728312         1.26735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30487416     iterations=    11 aa      2.51513        0.822526        -1.34229    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73268577     iterations=     7 aa     0.239167         1.97318        0.978847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66833473     iterations=    14 aa    -0.783698       -0.306201         1.98493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13601944     iterations=    17 aa      2.24901       -0.145072       -0.115417E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73268577     iterations=    15 aa     -1.39888        0.834467E-01    -1.33336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34853569     iterations=    11 aa     -1.70407        0.178594         2.08629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59409915     iterations=     8 aa      1.53295        -2.78467       -0.411640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59409915     iterations=    11 aa    -0.301477        -3.31142       -0.297065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32441838     iterations=    11 aa      1.05446         1.64663       -0.429659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51131547     iterations=     8 aa     0.817253        -2.07503       -0.731236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60254581     iterations=    14 aa     -2.09016        -1.76812         1.59511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44944119     iterations=     8 aa      1.32705       -0.694234        -1.04347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30487416     iterations=    10 aa     0.450009       -0.862502        0.655822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48963166     iterations=    12 aa     -2.09270         1.31586        -1.06582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32441838     iterations=    15 aa    -0.906924         1.83711        0.918422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30487416     iterations=    10 aa     0.391214       -0.883798        0.537764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49292494     iterations=    10 aa     -1.67729        -1.89000         1.66900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24072569     iterations=    12 aa     -2.08183       -0.221962        -1.61667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51131547     iterations=     8 aa    -0.233749         1.08829        -1.45502    
guidesymopt> BEST orientation guidesym value     -20.73268577     for aa     0.2391671626         1.973176354        0.9788474290     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8707957     RMS=    0.4373759053E-02
guidesymcheck> mean and sd:         0.5371218454        0.5044517042 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.3364292445        2.3364292445       -3.3796063491
      53        2.3449104806        2.3449104806       -3.3426554364
guidesymcheck> suggest replacing atom       53 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8262 E=     -118.9846465498 steps=   71 RMS= 0.67981E-02                               t=      505.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8263 E=     -119.8490310114 steps=   88 RMS= 0.55826E-02                               t=      505.5
guidesymcheck> mean and sd:         0.5343335214        0.5763738438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        3.6978577858        6.0427682664       -2.6264581476
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8264 E=    -119.154197477907     steps=  111 RMS= 0.63779E-02 Markov E=    -120.870795675344     t=      505.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8265 E=    -120.095726730199     steps=   64 RMS= 0.79559E-02 Markov E=    -120.870795675344     t=      505.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8266 E=    -120.820719485507     steps=  166 RMS= 0.73151E-02 Markov E=    -120.870795675344     t=      505.7
guidesymopt> initial guidesym value for identity orientation=    -20.11099635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71278148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54879167     iterations=    11 aa      1.77095        -1.10424        0.270240    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46034624     iterations=     7 aa      2.87954        0.187167       -0.142455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52650445     iterations=    10 aa     -2.28015       -0.603961        0.157288E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29998255     iterations=    11 aa      1.74539       -0.427461        0.682761    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71278148     iterations=    11 aa    -0.844975        0.369852        0.403430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16570844     iterations=    16 aa     -2.40508        0.906408        0.553696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53907101     iterations=    13 aa      1.17541       -0.250529         1.56271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57216047     iterations=     9 aa      1.96527        0.933700       -0.257033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05543680     iterations=    12 aa    -0.177752        -1.88111         2.26326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09846975     iterations=     8 aa     0.947927        -2.76467        0.553439    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71278148     iterations=     8 aa      1.35517        -1.79010       -0.319520    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71278148     iterations=    12 aa      2.33240        0.538352        0.891157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29998255     iterations=     6 aa     -1.51929       -0.999761E-01     1.27285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58038204     iterations=    12 aa    -0.101195        -2.38931        0.810728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29998255     iterations=    10 aa    -0.221872         1.48484        -1.17002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53907101     iterations=    19 aa      1.86080         1.68302        -1.43488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47875991     iterations=    17 aa    -0.272411        -1.06992        -1.95608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29998255     iterations=     8 aa     -1.02426        0.947684       -0.597952E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57216047     iterations=    16 aa      1.47093         1.59553        0.181931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46034624     iterations=     8 aa     0.333597E-01   -0.351472         2.44097    
guidesymopt> BEST orientation guidesym value     -20.71278148     for aa      1.355173665        -1.790098211       -0.3195201906     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8207195     RMS=    0.7315137156E-02
guidesymcheck> mean and sd:         0.4737883027        0.3301020576 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4938631681        0.3780336785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.2631091120        3.6020573351       -3.5902735969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8267 E=    -120.386373459828     steps=   95 RMS= 0.55700E-02 Markov E=    -120.820719485507     t=      505.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8268 E=    -120.484849208394     steps=   80 RMS= 0.49772E-02 Markov E=    -120.820719485507     t=      505.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8269 E=    -119.736770677219     steps=  161 RMS= 0.69600E-02 Markov E=    -120.820719485507     t=      505.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8270 E=    -120.806975854485     steps=  141 RMS= 0.77095E-02 Markov E=    -120.820719485507     t=      506.0
guidesymopt> initial guidesym value for identity orientation=    -19.89725009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80557369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22774012     iterations=    10 aa      1.57528         1.50233       -0.262775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22651536     iterations=    14 aa     0.452631       -0.801419       -0.104514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01786512     iterations=    12 aa    -0.662183         1.24861        -2.67855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38550870     iterations=    12 aa     -1.41675        0.831940        -2.02471    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80557369     iterations=     6 aa    -0.720194        0.576727       -0.124392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01694701     iterations=     8 aa    -0.949548        0.967678        -1.24795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83856265     iterations=     7 aa     0.121672       -0.469192         2.27934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22774012     iterations=    10 aa    -0.720694       -0.672182       -0.441573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86796154     iterations=     9 aa     -1.30835       -0.298151        -2.28576    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80557369     iterations=    19 aa    -0.918526        0.214050        0.703002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01786512     iterations=    11 aa      1.53643         1.58056        0.426021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14883500     iterations=    14 aa      1.47038         2.69385       -0.224398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83856265     iterations=    11 aa    -0.100414         2.87807        0.452238    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80557369     iterations=    12 aa      2.31501        0.117789        0.705043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22735173     iterations=    14 aa      2.17437         1.54582        -1.50829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77753059     iterations=     8 aa     -1.22520        -1.15337         1.11151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22735173     iterations=    12 aa     -1.22414       -0.854498        -2.62624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14883500     iterations=    14 aa     -1.04973         2.79778       -0.697518E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86796154     iterations=     8 aa      2.59469        0.264099        -1.45149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29258612     iterations=     6 aa     0.600233        0.797565        0.376917    
guidesymopt> BEST orientation guidesym value     -20.80557369     for aa    -0.7201944510        0.5767267528       -0.1243916587     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8069759     RMS=    0.7709519878E-02
guidesymcheck> mean and sd:         0.4355343086        0.3686676556 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4347116165        0.3845565609 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8085259340        2.0636689966       -3.4897708574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8271 E=    -119.941416301940     steps=   82 RMS= 0.67351E-02 Markov E=    -120.806975854485     t=      506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8272 E=    -120.806276723363     steps=   68 RMS= 0.72293E-02 Markov E=    -120.806975854485     t=      506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8273 E=    -120.806975732559     steps=   87 RMS= 0.65525E-02 Markov E=    -120.806276723363     t=      506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8274 E=    -120.806917597250     steps=   57 RMS= 0.58910E-02 Markov E=    -120.806975732559     t=      506.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8275 E=    -120.806754072224     steps=   54 RMS= 0.62352E-02 Markov E=    -120.806917597250     t=      506.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8276 E=    -120.562469354809     steps=   88 RMS= 0.60954E-02 Markov E=    -120.806754072224     t=      506.2
guidesymopt> initial guidesym value for identity orientation=    -19.97191247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91741063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07835075     iterations=     9 aa     -1.35483        -1.15023         1.71362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43184477     iterations=    16 aa     0.820249       -0.478740        0.900905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58842062     iterations=     8 aa      1.75930        0.658989       -0.488245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16954867     iterations=    12 aa     -2.27600       -0.533963        0.892920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13767299     iterations=    13 aa     0.120731       -0.304002         2.53871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85203137     iterations=     5 aa     -2.85576       -0.273672        -1.14891    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91741063     iterations=    15 aa    -0.975947       -0.493927E-01     1.21749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06119282     iterations=    13 aa      1.88650       -0.390375E-01    0.100819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39114278     iterations=     9 aa     0.709095       -0.412667        -1.32490    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09236357     iterations=     9 aa    -0.632334         1.34619         1.13157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43184477     iterations=    11 aa      1.27167         2.15479        -1.09198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93158435     iterations=     5 aa    -0.914063         1.60479         1.01084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45398206     iterations=    15 aa     -2.10520         1.75206        -1.18185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58842062     iterations=    18 aa     -1.40237        0.519644E-01    -1.26621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02836901     iterations=    10 aa     0.613216       -0.858629         1.07883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13767299     iterations=     8 aa    -0.248226       -0.543870E-01   -0.906414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58842062     iterations=    13 aa      1.62211        -1.92834        -1.89858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16954867     iterations=     9 aa      1.03333        0.124669         1.30656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43184477     iterations=    17 aa     -2.51185       -0.350174         1.14101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58842062     iterations=    12 aa      1.09635         1.50542        0.321015    
guidesymopt> BEST orientation guidesym value     -20.91741063     for aa    -0.9759467570       -0.4939268581E-01     1.217490095     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5624694     RMS=    0.6095400711E-02
guidesymcheck> mean and sd:         0.4456283645        0.3625115998 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4539999978        0.3781946027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6223869649        1.7884765430       -3.5204623962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8277 E=    -119.437812995153     steps=  115 RMS= 0.67074E-02 Markov E=    -120.562469354809     t=      506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8278 E=    -120.561516424363     steps=   59 RMS= 0.64908E-02 Markov E=    -120.562469354809     t=      506.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8279 E=    -120.089075717244     steps=  103 RMS= 0.67114E-02 Markov E=    -120.561516424363     t=      506.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8280 E=    -119.576223099985     steps=  171 RMS= 0.67116E-02 Markov E=    -120.561516424363     t=      506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8281 E=    -119.829525752849     steps=  122 RMS= 0.77948E-02 Markov E=    -120.561516424363     t=      506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8282 E=    -120.093713955438     steps=   93 RMS= 0.69954E-02 Markov E=    -120.561516424363     t=      506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8283 E=    -119.328202865455     steps=  116 RMS= 0.76452E-02 Markov E=    -120.561516424363     t=      506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8284 E=    -120.185388730216     steps=  108 RMS= 0.75693E-02 Markov E=    -120.561516424363     t=      506.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8285 E=    -119.176563597428     steps=  134 RMS= 0.71303E-02 Markov E=    -120.561516424363     t=      506.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8286 E=    -120.756936796494     steps=   80 RMS= 0.68833E-02 Markov E=    -120.561516424363     t=      506.9
guidesymopt> initial guidesym value for identity orientation=    -19.81327633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35213112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28741600     iterations=    14 aa     -2.18596        0.833955       -0.609760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28741600     iterations=    13 aa     0.632150       -0.909690        -2.18483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23932729     iterations=    24 aa     -1.61867       -0.321453        0.918580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21285218     iterations=    11 aa     0.470870         2.13981        0.375271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29962773     iterations=    15 aa     0.211133       -0.953496       -0.725188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14340294     iterations=     9 aa     -1.44025       -0.380750E-01    0.741427E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23932729     iterations=    12 aa     0.313796        -1.77414        -1.51930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94120244     iterations=    13 aa     0.216559        0.160199E-01     2.46834    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18880854     iterations=     9 aa     -1.23146         1.68115       -0.463614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99522581     iterations=     8 aa      1.08707        0.481332E-01    -2.62882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19304421     iterations=     6 aa    -0.379627        0.547181E-01    -1.32915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93752092     iterations=     7 aa     -1.50017         1.66343        0.967716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29962773     iterations=    14 aa     0.152610       -0.972882       -0.839564    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.40800475     iterations=     7 aa    -0.181274        -1.05748         1.77785    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.40800475     iterations=    11 aa    -0.688855         1.11418        -2.61597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35213112     iterations=    13 aa     0.823138        -2.28752         1.35345    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53061991     iterations=    17 aa     0.996314        -2.04831       -0.515250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19304421     iterations=    10 aa    -0.312466        0.412768        -2.86091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28741600     iterations=    14 aa     0.602079       -0.954422        -2.26347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35213112     iterations=    13 aa    -0.426326E-02    -2.24757         1.01763    
guidesymopt> BEST orientation guidesym value     -20.53061991     for aa     0.9963139434        -2.048311465       -0.5152503049     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7569368     RMS=    0.6883316391E-02
guidesymcheck> mean and sd:         0.5144597721        0.4067708818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8366778384        1.8366778384       -3.5092886220
guidesymcheck> mean and sd:         0.4994860846        0.4076152129 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.7784323161        3.6151101546       -3.5092886220
      55        1.9197204288        2.7141214759       -3.4286873520
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8287 E=     -119.7286328163 steps=   73 RMS= 0.75607E-02                               t=      507.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8288 E=     -120.2041348662 steps=  134 RMS= 0.77267E-02                               t=      507.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8289 E=    -119.702958667556     steps=   94 RMS= 0.67798E-02 Markov E=    -120.756936796494     t=      507.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8290 E=    -120.384165969422     steps=  152 RMS= 0.61065E-02 Markov E=    -120.756936796494     t=      507.2
guidesymopt> initial guidesym value for identity orientation=    -19.66891062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50460823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98676302     iterations=    12 aa      1.66143       -0.839208         1.05381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15098063     iterations=     8 aa     -1.37596        0.722642       -0.795222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75873654     iterations=    11 aa      1.11224       -0.797242        0.685714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15098063     iterations=    23 aa     0.404375         2.07380         1.92893    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08990817     iterations=    10 aa      1.63662         1.53290       -0.268383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45825144     iterations=    11 aa     0.789415        -2.16892       -0.577159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10461511     iterations=    11 aa      1.16868         2.58441         1.90820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15098063     iterations=    20 aa    -0.665850         1.73054        -1.86504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93391526     iterations=     8 aa      1.96169        -1.69430        0.821469    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12766563     iterations=    12 aa      1.00180       -0.119353        0.908139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75873654     iterations=    12 aa     -1.41095         1.16802        0.477559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86265363     iterations=    14 aa    -0.921718E-01   -0.226504        -2.27650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93554858     iterations=    10 aa      1.56354        -2.68221        0.674062    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50460823     iterations=     8 aa     -1.75966        -1.18471       -0.337529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90596238     iterations=    10 aa      1.27506       -0.720548       -0.577982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81191892     iterations=     9 aa    -0.351544        0.339349        0.402520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15098063     iterations=    18 aa     0.901174         1.68732         1.56201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08990817     iterations=    12 aa    -0.117215       -0.934677        0.829570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08000091     iterations=    11 aa    -0.114059         3.00630        0.531289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84226233     iterations=     9 aa      1.52330        0.796728        -1.57631    
guidesymopt> BEST orientation guidesym value     -20.50460823     for aa     0.7242015277        0.7455761830       -0.1357579674     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3841660     RMS=    0.6106450233E-02
guidesymcheck> mean and sd:         0.4784892742        0.3361783444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5581345928        1.5581345928       -3.2627752926
guidesymcheck> mean and sd:         0.4892025805        0.3558396420 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6711305242        1.8648951589       -3.1612321636
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8291 E=    -120.384086083072     steps=   67 RMS= 0.70060E-02 Markov E=    -120.384165969422     t=      507.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8292 E=    -119.651367500592     steps=  154 RMS= 0.60528E-02 Markov E=    -120.384086083072     t=      507.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8293 E=    -120.309924809863     steps=   84 RMS= 0.69120E-02 Markov E=    -120.384086083072     t=      507.4
guidesymopt> initial guidesym value for identity orientation=    -19.65338379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20513649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80088528     iterations=    18 aa    -0.552591        -2.77738        0.390103    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43694998     iterations=     9 aa      2.31024       -0.183785        0.615641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73156986     iterations=     7 aa    -0.236909E-01    0.781940E-01    0.930826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06064093     iterations=    14 aa     0.193337        -1.99402        -2.03543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29068739     iterations=     9 aa      1.10279        0.165200E-01     1.76904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06064093     iterations=    21 aa     0.296796         2.12511         2.22254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94168290     iterations=     9 aa      1.69007        -2.07202        0.620268E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84559267     iterations=    10 aa     0.518626        0.590829        -1.23459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82781146     iterations=    10 aa     -1.81057       -0.873574        0.139998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80088528     iterations=     8 aa      1.41216        -2.68503        0.599343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29708230     iterations=    12 aa    -0.623908         2.34310         1.46618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20513649     iterations=    20 aa     0.306983        0.967051        0.680681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10768018     iterations=     8 aa      3.12929       -0.788505         1.16249    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94168290     iterations=    12 aa    -0.423492        0.239689        0.919716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29708230     iterations=     9 aa     -1.54350         2.22415         1.70652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02323465     iterations=     9 aa      2.71037        0.779809        0.337814E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05478319     iterations=    12 aa      1.96764         1.04820       -0.572606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73156986     iterations=     8 aa    -0.713790E-02    0.793665E-01    0.522070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82781146     iterations=    12 aa    -0.357883        -2.26128         1.28155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90323764     iterations=     8 aa     -1.33547        -1.26109       -0.900988    
guidesymopt> BEST orientation guidesym value     -20.43694998     for aa      2.310243101       -0.1837846223        0.6156407524     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3099248     RMS=    0.6911993713E-02
guidesymcheck> mean and sd:         0.5133320870        0.4140285495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.1057202771        2.1057202771       -3.7587501307
guidesymcheck> mean and sd:         0.5131637109        0.3942224973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7920676023        3.8977878795       -3.7587501307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8294 E=    -119.205495632337     steps=  145 RMS= 0.47264E-02 Markov E=    -120.309924809863     t=      507.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8295 E=    -119.554897123050     steps=  119 RMS= 0.77911E-02 Markov E=    -120.309924809863     t=      507.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8296 E=    -119.023217861210     steps=   95 RMS= 0.78196E-02 Markov E=    -120.309924809863     t=      507.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8297 E=    -120.310244374664     steps=   58 RMS= 0.69500E-02 Markov E=    -120.309924809863     t=      507.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8298 E=    -119.285815962547     steps=  149 RMS= 0.67183E-02 Markov E=    -120.310244374664     t=      507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8299 E=    -119.817278406921     steps=  135 RMS= 0.71086E-02 Markov E=    -120.310244374664     t=      507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8300 E=    -117.806285262581     steps=  114 RMS= 0.76068E-02 Markov E=    -120.310244374664     t=      507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8301 E=    -119.431800041445     steps=   78 RMS= 0.71188E-02 Markov E=    -120.310244374664     t=      508.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8302 E=    -119.631840115446     steps=  136 RMS= 0.78424E-02 Markov E=    -120.310244374664     t=      508.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8303 E=    -120.366503184337     steps=  118 RMS= 0.79907E-02 Markov E=    -120.310244374664     t=      508.1
guidesymopt> initial guidesym value for identity orientation=    -19.93084317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14031074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10125314     iterations=    10 aa     0.507990       -0.373794       -0.235872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06035477     iterations=     8 aa    -0.697665       -0.289418        0.464517E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22967933     iterations=    10 aa    -0.419538        -1.05533         1.25392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89550355     iterations=    13 aa     -2.66294       -0.952314        -1.12389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20937677     iterations=    22 aa     -2.20467        0.104453        -1.15503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87241444     iterations=     7 aa      1.40496       -0.128876         2.27659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13141085     iterations=    11 aa     -2.09226         2.18566       -0.294073    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84040945     iterations=     8 aa      2.07769        0.381744        -1.83162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78569070     iterations=     7 aa    -0.551701        -1.66534        -1.02664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20740165     iterations=    14 aa     0.895124       -0.523611         1.08801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20937677     iterations=    13 aa     0.715900        -2.11915         1.21947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22245752     iterations=    18 aa     -2.15500        -1.89066         1.49601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10125314     iterations=     8 aa     -1.88393        -2.17130        0.916325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22245752     iterations=    13 aa    -0.669452E-01    -1.03818        -1.25553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90115701     iterations=     7 aa     0.495309        0.464965        -2.52965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06285152     iterations=     7 aa     -1.59804        0.811466         2.02440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83822025     iterations=    12 aa      1.10076       -0.934401        0.205873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83822025     iterations=     8 aa     -1.77513        0.304086        0.968675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89550355     iterations=    11 aa      2.54349       -0.692599        0.938976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01913139     iterations=    12 aa      1.15253         1.82680         1.33576    
guidesymopt> BEST orientation guidesym value     -20.22967933     for aa    -0.4195376590        -1.055331472         1.253920949     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3665032     RMS=    0.7990688704E-02
guidesymcheck> mean and sd:         0.5448383026        0.4201421681 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.8939041131        1.8939041131       -3.2872422152
      53        2.3031216671        2.3031216671       -3.7154855942
guidesymcheck> suggest replacing atom       53 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8304 E=     -119.6094855819 steps=   46 RMS= 0.58034E-02                               t=      508.2
guidesymcheck> suggest replacing atom       20 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8305 E=     -120.2060239755 steps=   89 RMS= 0.62463E-02                               t=      508.2
guidesymcheck> mean and sd:         0.5668687959        0.4150920721 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8306 E=    -119.370051493707     steps=   73 RMS= 0.75811E-02 Markov E=    -120.366503184337     t=      508.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8307 E=    -119.734476960754     steps=   94 RMS= 0.64036E-02 Markov E=    -120.366503184337     t=      508.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8308 E=    -119.759043469660     steps=  119 RMS= 0.73017E-02 Markov E=    -120.366503184337     t=      508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8309 E=    -118.217467148419     steps=  115 RMS= 0.78089E-02 Markov E=    -120.366503184337     t=      508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8310 E=    -119.169536527830     steps=   96 RMS= 0.73085E-02 Markov E=    -120.366503184337     t=      508.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8311 E=    -119.372381850151     steps=  153 RMS= 0.76851E-02 Markov E=    -120.366503184337     t=      508.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8312 E=    -120.396373697468     steps=  154 RMS= 0.61456E-02 Markov E=    -120.366503184337     t=      508.7
guidesymopt> initial guidesym value for identity orientation=    -19.65640467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14534469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89192862     iterations=     9 aa    -0.290744        0.400778        -2.53733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98776374     iterations=     8 aa     0.228360        0.613557E-01   -0.165707    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39170799     iterations=     8 aa     -2.24192        0.490024        0.750095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80774040     iterations=     6 aa     0.557424        -2.89413       -0.393797E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45333594     iterations=    11 aa     0.502541        -2.61765         1.21404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03424361     iterations=    35 aa     0.311045        -1.47598         2.50084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89108915     iterations=     9 aa    -0.167778         1.27597       -0.272218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39170799     iterations=     7 aa     -1.72420         1.36552        0.259186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02848774     iterations=     8 aa     -1.12927       -0.251750        -1.46841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14534469     iterations=    15 aa     -2.66652        0.874552E-01   -0.958061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73294290     iterations=    17 aa      1.76702       -0.598830E-01     1.90029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39170799     iterations=     9 aa      1.05185       -0.102858         1.47025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73294290     iterations=    19 aa    -0.858321         1.48929        0.284209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39170799     iterations=    14 aa    -0.271536        -1.05868        -1.68499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89108915     iterations=     7 aa     -1.02452        -1.74131        -1.10345    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.45333594     iterations=    12 aa     -1.96531         1.63789        -1.09157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03424361     iterations=    10 aa    -0.542430        -1.04588         1.35089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03424361     iterations=    14 aa      1.41639        -2.04004        -1.43159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39170799     iterations=    12 aa     0.545402         2.31308       -0.964065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62684619     iterations=    10 aa      2.19260       -0.276796        -1.67091    
guidesymopt> BEST orientation guidesym value     -20.45333594     for aa     0.5025410652        -2.617646021         1.214042135     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3963737     RMS=    0.6145579105E-02
guidesymcheck> mean and sd:         0.5270701436        0.4263350027 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4743366445        0.3480688317 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8313 E=    -119.422452734429     steps=   75 RMS= 0.67527E-02 Markov E=    -120.396373697468     t=      508.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8314 E=    -120.670515087190     steps=   75 RMS= 0.76126E-02 Markov E=    -120.396373697468     t=      508.8
guidesymopt> initial guidesym value for identity orientation=    -20.01237914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28837735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10818085     iterations=     8 aa      1.62802        -2.08960        0.873707    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02616678     iterations=     9 aa      1.00363        0.587838        0.199603    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18446737     iterations=    10 aa     -2.26822       -0.225669       -0.370311    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28837735     iterations=    11 aa     0.533345        -2.20037        0.949707    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28837735     iterations=    12 aa     0.406669E-01     1.08688        0.995180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21331527     iterations=     9 aa    -0.166833E-01     2.34792        -1.20116    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54579211     iterations=    11 aa    -0.520527E-01    -2.41844       -0.977962    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95599778     iterations=    13 aa     -1.91788       -0.326933         1.42697    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62797196     iterations=     8 aa      1.98116        0.209532        0.865966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06415901     iterations=     9 aa     0.432950        0.548212        -2.00798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31580170     iterations=    14 aa     -1.25050        0.278782        -2.18702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25083996     iterations=     9 aa    -0.972101       -0.215528       -0.942228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02616678     iterations=    18 aa     -1.05734        -1.78000        0.786382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03934334     iterations=    12 aa     -2.27019         2.42744        0.533002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28837735     iterations=    12 aa     -1.48254        -1.50446       -0.228828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23097605     iterations=     9 aa     -1.90958        -1.62052        0.185986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53985169     iterations=    23 aa    -0.719154        -1.02398        -2.39055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14041814     iterations=    15 aa     0.203741         1.39114        0.314267E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28837735     iterations=    13 aa    -0.796029E-01     1.10757         1.19058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00424314     iterations=    13 aa      1.86431       -0.792954         1.11284    
guidesymopt> BEST orientation guidesym value     -20.62797196     for aa      1.981162650        0.2095315493        0.8659662892     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6705151     RMS=    0.7612630354E-02
guidesymcheck> mean and sd:         0.5290059799        0.5136432739 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.9757977890        2.9757977890       -3.5091553653
guidesymcheck> mean and sd:         0.5091334672        0.4372293165 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8315 E=    -119.427403599000     steps=  130 RMS= 0.79193E-02 Markov E=    -120.670515087190     t=      508.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8316 E=    -120.663701345441     steps=   58 RMS= 0.73773E-02 Markov E=    -120.670515087190     t=      508.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.00618702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62226781    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62226781     iterations=    14 aa    -0.805088         2.08670       -0.368240    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32749175     iterations=    11 aa      1.37641        -2.75479        0.382706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34272419     iterations=    14 aa     0.843491        0.619013       -0.630309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34272419     iterations=     7 aa    -0.169863         1.10688         1.34385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01744900     iterations=     8 aa      1.38819        0.405183        0.511805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32749175     iterations=     7 aa      2.66914        -1.78060        0.377013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34272419     iterations=     6 aa    -0.224281         1.11035         1.42741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27995747     iterations=    15 aa      1.05439       -0.212165        0.518489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40304824     iterations=    18 aa     0.859858         1.95185        0.170591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40304824     iterations=    10 aa    -0.562060         2.21074        0.915803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58166763     iterations=    13 aa      2.32892        0.425782        0.868096    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64131753     iterations=    12 aa    -0.311941E-01     1.44977        -1.70150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06114356     iterations=     7 aa     -2.12296        0.134031E-01    -2.03527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58166763     iterations=    11 aa    -0.384112        0.890253       -0.966725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90976890     iterations=    13 aa      1.05898       -0.978732        0.126071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34272419     iterations=     7 aa     0.664471        0.785584       -0.202122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03615686     iterations=     8 aa     0.398289E-01    -1.27343       -0.166113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20528246     iterations=    13 aa    -0.422424        -1.02459         1.16900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58166763     iterations=    18 aa     0.814687        -2.13517       -0.613453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07544830     iterations=    13 aa    -0.828853        0.254323       -0.964043    
guidesymopt> BEST orientation guidesym value     -20.64131753     for aa    -0.3119413624E-01     1.449765904        -1.701502747     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6637013     RMS=    0.7377324837E-02
guidesymcheck> mean and sd:         0.4856483794        0.4049650126 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5146368169        0.4817775121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.5302685453        3.1309279009       -3.4828799735
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8317 E=    -120.021690985255     steps=   88 RMS= 0.63515E-02 Markov E=    -120.663701345441     t=      509.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8318 E=    -119.070734237552     steps=  105 RMS= 0.60269E-02 Markov E=    -120.663701345441     t=      509.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8319 E=    -120.640337899160     steps=   81 RMS= 0.62912E-02 Markov E=    -120.663701345441     t=      509.1
guidesymopt> initial guidesym value for identity orientation=    -19.95379705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10577944    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41237511     iterations=    10 aa      1.33095        -1.35286       -0.307552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21976802     iterations=     9 aa     0.151984         1.06358        0.821816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09960718     iterations=    11 aa     0.966224        -1.28410        -1.48649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09960718     iterations=    10 aa      1.29339        0.707903        0.829226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91373522     iterations=    13 aa    -0.813006         1.80983        0.471089E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21976802     iterations=    13 aa    -0.699574        -1.99728        0.310250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94999298     iterations=     8 aa     0.199817        0.605736        -1.47114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06441054     iterations=     6 aa     -2.69381         1.12843        -1.17807    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00935122     iterations=     9 aa     -1.48100         1.85508        -1.67914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38164440     iterations=    17 aa      1.80243        -1.74532        -1.35933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94999298     iterations=    12 aa    -0.662536        0.122988         1.83392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98699915     iterations=     8 aa      1.02311        -1.44084        -1.30103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35943077     iterations=    10 aa     0.880655        -2.08983       -0.563780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04476756     iterations=    10 aa     0.628679        -1.10472        0.682405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11070307     iterations=     9 aa      2.07966        0.903047       -0.685272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10577944     iterations=    12 aa    -0.169390       -0.138838         1.18361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94314552     iterations=    10 aa     -2.98569        0.605861        0.309154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09960718     iterations=     9 aa      1.41554        0.156866        0.189778    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.41237511     iterations=     9 aa     -1.13126        0.550136        0.200130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04476756     iterations=    14 aa     0.776855E-02    -1.24448       -0.202935    
guidesymopt> BEST orientation guidesym value     -20.41237511     for aa     -1.131264949        0.5501364037        0.2001301668     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6403379     RMS=    0.6291224687E-02
guidesymcheck> mean and sd:         0.5160461158        0.4191788972 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5387806002        0.5257068096 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        3.1135882524        4.6471496026       -3.4017028107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8320 E=    -120.573079829538     steps=   83 RMS= 0.60416E-02 Markov E=    -120.640337899160     t=      509.2
guidesymopt> initial guidesym value for identity orientation=    -19.75570413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36800105    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47422233     iterations=    15 aa     -1.28261         1.88737       -0.168362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36800105     iterations=    16 aa    -0.905136        0.254738        0.652899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00177224     iterations=    11 aa    -0.638263        -2.02929         1.73607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24041971     iterations=    12 aa      1.05551        -1.57164       -0.502201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97755265     iterations=    16 aa     0.192022        0.178939        0.409620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73869074     iterations=    11 aa    -0.610745        -1.42534        -1.41604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24033853     iterations=    19 aa      2.24672       -0.654022       -0.957048    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47422233     iterations=    12 aa     0.674243         2.42373       -0.995248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24041971     iterations=    15 aa     0.466310         1.55255        -2.06671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00177224     iterations=     6 aa     -1.72396       -0.827805E-01    0.673385E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90029045     iterations=     8 aa    -0.363176         1.84464         2.18462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98554452     iterations=     9 aa    -0.804127        -1.74063        0.252305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36800105     iterations=     9 aa      1.88283         1.94231         1.33003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98554452     iterations=     6 aa    -0.612433         1.32436         1.79042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96908704     iterations=     8 aa      2.49738        0.980702        -1.65998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36800105     iterations=    22 aa     0.304581         1.13005        -2.20226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09167204     iterations=    19 aa    -0.763425       -0.449417       -0.900943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97755265     iterations=    10 aa      2.17472        -2.30683        0.406209    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95354701     iterations=    13 aa     -1.65770       -0.896752        0.192665E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08496672     iterations=    12 aa    -0.410865        -1.18425        0.462707    
guidesymopt> BEST orientation guidesym value     -20.47422233     for aa     0.6742426789         2.423731802       -0.9952477089     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5730798     RMS=    0.6041579417E-02
guidesymcheck> mean and sd:         0.4422169839        0.3489893115 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.5719026777        1.5719026777       -3.8662273707
       4        1.5939676208        1.5939676208       -3.8269646080
guidesymcheck> suggest replacing atom        4 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8321 E=     -119.2493791366 steps=   99 RMS= 0.77490E-02                               t=      509.3
guidesymcheck> suggest replacing atom       55 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8322 E=     -119.3072077571 steps=   82 RMS= 0.70397E-02                               t=      509.3
guidesymcheck> mean and sd:         0.4767380263        0.3798613700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8896080041        2.8151149601       -3.3082039943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8323 E=    -119.344755253539     steps=  108 RMS= 0.65765E-02 Markov E=    -120.573079829538     t=      509.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8324 E=    -120.172863568067     steps=  121 RMS= 0.66039E-02 Markov E=    -120.573079829538     t=      509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8325 E=    -118.902913119447     steps=   95 RMS= 0.76515E-02 Markov E=    -120.573079829538     t=      509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8326 E=    -120.572568672325     steps=   88 RMS= 0.76002E-02 Markov E=    -120.573079829538     t=      509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8327 E=    -120.130020856250     steps=   60 RMS= 0.58327E-02 Markov E=    -120.572568672325     t=      509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8328 E=    -119.901077483470     steps=  100 RMS= 0.75643E-02 Markov E=    -120.572568672325     t=      509.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8329 E=    -120.474504439976     steps=  141 RMS= 0.49375E-02 Markov E=    -120.572568672325     t=      509.8
guidesymopt> initial guidesym value for identity orientation=    -19.87288227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96160593    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17169096     iterations=    14 aa     -1.33309         2.35991         1.28595    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00011645     iterations=    10 aa    -0.413653        0.523211        0.475867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08042032     iterations=     8 aa    -0.238026        0.113277        0.407067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11036568     iterations=    12 aa      1.62404        0.283351        0.205577    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.21188008     iterations=    16 aa    -0.622305        0.736297       -0.299074    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60250667     iterations=     9 aa     -2.33884        -1.08541         1.23040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83456926     iterations=     8 aa      1.81274        0.482019         2.04021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08042032     iterations=    13 aa     0.433204         3.22003        0.372196    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60250667     iterations=    10 aa     0.828895E-01     2.35136       -0.841298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94966455     iterations=    11 aa     0.641893        -1.48936         1.01518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10463136     iterations=     7 aa    -0.883924       -0.442720        -2.41359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08042032     iterations=    10 aa     0.175021E-01    0.308000        -1.94450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11067258     iterations=    10 aa      2.51194        0.756006        -1.70511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85389503     iterations=     8 aa     -1.47143         2.30559       -0.124645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90126392     iterations=    15 aa      1.10149        0.662053        -1.03417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15111940     iterations=    13 aa      1.89268       -0.584659        0.536137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94966455     iterations=     9 aa     0.243382        -1.54489        0.625657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21188008     iterations=    13 aa    -0.368043        0.925844       -0.893042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12586781     iterations=     9 aa    -0.422030        0.899718       -0.918882E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11224315     iterations=    22 aa     -2.98827         1.26296       -0.334902    
guidesymopt> BEST orientation guidesym value     -20.60250667     for aa     -2.338843205        -1.085413310         1.230404821     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4745044     RMS=    0.4937528888E-02
guidesymcheck> mean and sd:         0.4316049957        0.3142397476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4964537541        0.4703577769 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.9836586249        2.6002269112       -3.2607617629
      53        2.7047102302        3.8269390818       -3.1306872253
guidesymcheck> suggest replacing atom       53 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8330 E=     -119.6097768359 steps=   58 RMS= 0.74402E-02                               t=      509.8
guidesymcheck> suggest replacing atom       21 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8331 E=     -119.7919599393 steps=   57 RMS= 0.60996E-02                               t=      509.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8332 E=    -120.169798441243     steps=   58 RMS= 0.56717E-02 Markov E=    -120.474504439976     t=      509.9
guidesymopt> initial guidesym value for identity orientation=    -19.86554835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47039034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97993866     iterations=     8 aa    -0.994302         1.86229         1.41518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28963415     iterations=    14 aa      1.70159         2.26163         1.51174    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47039034     iterations=    16 aa    -0.893517        -2.13663        0.350887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28967684     iterations=    17 aa      1.42142        0.832511        -1.51396    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47291863     iterations=     9 aa     0.606925        -2.62644         1.00287    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87708091     iterations=    12 aa     0.281265       -0.907013       -0.830355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47039034     iterations=    21 aa     0.996016       -0.655233        -2.59891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24992001     iterations=    10 aa      1.67430        -1.93297        -1.40541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34251011     iterations=    12 aa     0.216118        0.376521        -2.95448    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87708091     iterations=    11 aa     0.225929       -0.931758       -0.946168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50723759     iterations=    12 aa     -1.33932       -0.707311         1.96296    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87708091     iterations=    15 aa     -1.45547        -2.74956         1.45559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24992001     iterations=    14 aa    -0.478790       -0.983442         1.14648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25337199     iterations=    10 aa     0.606152        -1.51556        0.941464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99514338     iterations=     9 aa      1.86174         1.57118        -1.16816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10217720     iterations=    10 aa    -0.635647         2.30102         2.05813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12770997     iterations=     9 aa     -1.18652         1.12588         2.18882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01969466     iterations=    10 aa     -1.77705       -0.174349        0.129535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93569770     iterations=    10 aa      1.11097         1.65610        -1.55011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47291863     iterations=    11 aa     -2.33883       -0.577911       -0.329548    
guidesymopt> BEST orientation guidesym value     -20.87708091     for aa     0.2812645369       -0.9070128258       -0.8303554142     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1697984     RMS=    0.5671672651E-02
guidesymcheck> mean and sd:         0.4330779796        0.3292420865 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3978378332        0.2830796425 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8333 E=    -119.199957961614     steps=  119 RMS= 0.58171E-02 Markov E=    -120.169798441243     t=      510.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8334 E=    -120.619713780891     steps=  128 RMS= 0.79549E-02 Markov E=    -120.169798441243     t=      510.1
guidesymopt> initial guidesym value for identity orientation=    -19.68717536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41050759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67857062     iterations=    17 aa     -2.24379        0.561330         2.23732    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87296224     iterations=    11 aa     0.644904         2.13790         1.07435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07381536     iterations=    10 aa     -1.66987         2.38298       -0.988427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75632184     iterations=    10 aa    -0.844666       -0.807459         2.20956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93198246     iterations=    11 aa     0.986229        0.925603       -0.953839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70317123     iterations=    16 aa     0.882942        -1.69497       -0.954218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78855670     iterations=    12 aa     0.604982         1.80610        -1.20344    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41050759     iterations=    16 aa     -1.29560         1.81131       -0.126482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89226885     iterations=     9 aa    -0.147705        -1.17005       -0.707393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92943609     iterations=     5 aa     -1.09385         2.42119         1.22134    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41050759     iterations=    10 aa     -1.10134         1.94469       -0.241823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01874507     iterations=    11 aa     -1.66864        -1.34324       -0.148327    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41050759     iterations=    14 aa      1.08156        0.577353         2.40750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95953737     iterations=     7 aa    -0.147898        -2.28533       -0.818339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92943609     iterations=    16 aa    -0.818537       -0.365969       -0.484328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61131403     iterations=     7 aa      2.01062        -1.20660         2.34060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63826209     iterations=     9 aa      1.74396         2.33526        0.889861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01874507     iterations=     8 aa      1.16291       -0.324577        -1.93842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70916109     iterations=     8 aa      1.71732         1.23494       -0.431951    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41050759     iterations=     9 aa    -0.267550         2.29533       -0.663310    
guidesymopt> BEST orientation guidesym value     -20.41050759     for aa    -0.9965751490       -0.9451502198        -2.779968098     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6197138     RMS=    0.7954851912E-02
guidesymcheck> mean and sd:         0.5182336272        0.4759774685 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.1295341581        2.1295341581       -3.8054106071
      55        2.4583659657        2.4583659657       -3.8088766870
guidesymcheck> suggest replacing atom       55 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8335 E=     -119.2675259421 steps=   91 RMS= 0.73791E-02                               t=      510.1
guidesymcheck> suggest replacing atom       21 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8336 E=     -119.3075236535 steps=   65 RMS= 0.68971E-02                               t=      510.2
guidesymcheck> mean and sd:         0.4502724688        0.3360504321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5208067262        2.4294895852       -3.3134228881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8337 E=    -120.159766643969     steps=   75 RMS= 0.76565E-02 Markov E=    -120.619713780891     t=      510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8338 E=    -120.365379885579     steps=  105 RMS= 0.65264E-02 Markov E=    -120.619713780891     t=      510.3
guidesymopt> initial guidesym value for identity orientation=    -20.05066412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46171558    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46171558     iterations=    23 aa     -1.69644        -1.56508        0.947282E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13707193     iterations=    10 aa     0.456913        0.337545E-01     2.58884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85034678     iterations=     8 aa      1.53208        -2.31264       -0.930509    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46171558     iterations=    11 aa     -1.99459        -1.16440       -0.126893    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33254483     iterations=    11 aa      1.84711        -1.29547       -0.123115    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46146852     iterations=     8 aa    -0.458884         2.19238        0.754928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33802672     iterations=    14 aa      1.15763         1.93858        -1.28757    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46146852     iterations=     9 aa     -1.29192        0.221207        -2.29336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13707193     iterations=    23 aa     -1.87265        -2.73049        0.455589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98609159     iterations=     9 aa     -1.47244        -1.14554         1.20284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33802672     iterations=    10 aa     -1.21938         1.56987        0.180585    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46171558     iterations=    21 aa     0.741906E-01    0.933255         1.56941    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61731205     iterations=    19 aa    -0.394074         2.23550       -0.579268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33802672     iterations=    10 aa    -0.525631        -1.21431        -1.62149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37562032     iterations=     8 aa      1.41338        0.380910        -1.80297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46171558     iterations=    14 aa     -1.83512         2.15919        -1.25583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95181121     iterations=     8 aa      2.30827        0.287217E-01    0.742452E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13707193     iterations=    16 aa     -3.00059       -0.104542        0.490701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23938302     iterations=    11 aa      1.16662         1.38513         1.10338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46171558     iterations=    17 aa     0.747987        -1.07265        -2.94392    
guidesymopt> BEST orientation guidesym value     -20.61731205     for aa    -0.3940740058         2.235503308       -0.5792677492     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3653799     RMS=    0.6526415718E-02
guidesymcheck> mean and sd:         0.4472222590        0.3302188714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4636444836        0.3555754446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8021685426        2.8592116372       -3.8334086860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8339 E=    -120.370379601720     steps=   82 RMS= 0.64084E-02 Markov E=    -120.365379885579     t=      510.4
guidesymopt> initial guidesym value for identity orientation=    -20.19382707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81908348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36001674     iterations=    10 aa     -1.74735        -1.20194        0.325251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45997195     iterations=    19 aa     0.938370       -0.738511        0.732313    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81908348     iterations=    12 aa     -2.39600       -0.596834         1.09573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52706654     iterations=    13 aa      2.61085        0.507974         2.12137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62652217     iterations=    11 aa    -0.807679         2.11688        0.958066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45997195     iterations=    11 aa    -0.300766        -1.22553        -1.27916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42775142     iterations=    10 aa     -1.23891        0.164255        -1.43154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62652217     iterations=    17 aa     -1.39298        0.886227        -2.87272    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45997195     iterations=    10 aa     0.859698         1.99391        -1.11491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23190382     iterations=    11 aa    -0.338588       -0.390622        -2.12500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62652217     iterations=    22 aa    -0.484804       -0.919028       -0.322882E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29336569     iterations=     8 aa    -0.700134        -1.85950         1.08698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45997195     iterations=    16 aa      1.78351         1.63252        -1.53960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52766404     iterations=    13 aa      2.18527         1.32021         1.18788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52706654     iterations=     7 aa     -1.80606       -0.970343        -1.45991    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81908348     iterations=    11 aa     -2.39312       -0.657319         1.11552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45997195     iterations=    15 aa     0.265996        -1.14488       -0.460641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52706654     iterations=    15 aa     -1.29443        -1.39150        -1.03785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62652217     iterations=     8 aa    -0.656243         2.14149        0.887105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60901054     iterations=    21 aa     0.560996        0.634462        0.276510    
guidesymopt> BEST orientation guidesym value     -20.81908348     for aa     -1.867382546        -2.228854861         1.462029991     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3703796     RMS=    0.6408448998E-02
guidesymcheck> mean and sd:         0.4333113655        0.3194489860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5132499457        1.5132499457       -3.2449016473
guidesymcheck> mean and sd:         0.4680369579        0.3944256332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0999592040        3.6132091497       -3.2449016473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8340 E=    -119.598716999399     steps=   58 RMS= 0.52841E-02 Markov E=    -120.370379601720     t=      510.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8341 E=    -119.572516169912     steps=   84 RMS= 0.79021E-02 Markov E=    -120.370379601720     t=      510.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8342 E=    -120.027442916716     steps=   93 RMS= 0.64429E-02 Markov E=    -120.370379601720     t=      510.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8343 E=    -120.701529912180     steps=   80 RMS= 0.49961E-02 Markov E=    -120.370379601720     t=      510.6
guidesymopt> initial guidesym value for identity orientation=    -20.20906371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93118944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21001682     iterations=     7 aa     -1.74221         1.12349        -2.08699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31219628     iterations=    15 aa     -1.18732        0.314957         2.82463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34471643     iterations=    11 aa     0.724886        0.147566         1.32476    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74613727     iterations=     9 aa     -1.01545       -0.430085        -1.25588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46379770     iterations=    16 aa     0.199142        0.126995        -1.45533    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93118944     iterations=    16 aa     0.312972       -0.964156       -0.961434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61032554     iterations=     9 aa     -2.27363        0.806894       -0.957226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58927473     iterations=     9 aa      2.04236        0.372423       -0.613067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58927473     iterations=    13 aa      2.15331       -0.573624        -1.12192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41564543     iterations=    10 aa    -0.161676       -0.975827       -0.774404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41564543     iterations=     7 aa     -2.54537        0.170376         1.26232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32905126     iterations=    17 aa     -1.57192        0.911099         1.60470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44982069     iterations=    13 aa      1.76503        -1.79482       -0.343214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16831498     iterations=    11 aa    -0.822519       -0.552426E-01   -0.259196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58548271     iterations=    14 aa     -1.15644       -0.688466        0.597242    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21001682     iterations=    10 aa    -0.331473         1.74337         1.36842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51764200     iterations=     9 aa     -1.52569         2.34982        0.171113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58927473     iterations=     9 aa     -1.19919        0.793160        -2.17618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52839142     iterations=    15 aa     0.677484        0.748566        0.167462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61032554     iterations=    15 aa    -0.276235         1.14958         2.23377    
guidesymopt> BEST orientation guidesym value     -20.93118944     for aa     0.3129719407       -0.9641557357       -0.9614337636     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7015299     RMS=    0.4996137948E-02
guidesymcheck> mean and sd:         0.4642506369        0.3496885749 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4387050043        0.3073959395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5149740358        1.5309191428       -3.2176209703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8344 E=    -120.701825524726     steps=  102 RMS= 0.43676E-02 Markov E=    -120.701529912180     t=      510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8345 E=    -120.213795398016     steps=   62 RMS= 0.69059E-02 Markov E=    -120.701825524726     t=      510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8346 E=    -119.462576323623     steps=   71 RMS= 0.62465E-02 Markov E=    -120.701825524726     t=      510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8347 E=    -120.701479609455     steps=   58 RMS= 0.77941E-02 Markov E=    -120.701825524726     t=      510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8348 E=    -120.735832583167     steps=   72 RMS= 0.76136E-02 Markov E=    -120.701479609455     t=      510.9
guidesymopt> initial guidesym value for identity orientation=    -20.16179125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81615253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51503446     iterations=    11 aa     -1.15044        0.359560        -2.37573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35341829     iterations=    23 aa    -0.303240        -1.60697         3.17995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60449050     iterations=    11 aa     0.856593       -0.142853        -1.29777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47631393     iterations=    11 aa     0.881227        0.397562        0.181476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47631393     iterations=    10 aa     -2.15822       -0.328861       -0.198123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48820249     iterations=    11 aa    -0.829170        -1.09465        -1.87991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51503446     iterations=    26 aa    -0.464379         2.31878        0.803285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26605029     iterations=    13 aa      2.36636        0.419254        0.340666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31348895     iterations=     8 aa      1.36059         1.91118         1.94388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45081632     iterations=     9 aa      1.13851        -2.21974         1.37679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41006404     iterations=     8 aa    -0.221628       -0.930793         1.21107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26346045     iterations=    10 aa     -1.94460       -0.874303         1.65614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36172890     iterations=    21 aa     0.358505       -0.390947        0.572050    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81615253     iterations=     9 aa     0.787874       -0.552497        0.211302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44229082     iterations=    22 aa      1.95035        -1.48885        -1.44996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31779309     iterations=    27 aa     0.802174E-01    0.208442       -0.452936    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90046608     iterations=    12 aa    -0.988313       -0.216057E-01     1.50226    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51503446     iterations=    14 aa     -2.37312         1.52434         1.38046    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47631393     iterations=    18 aa    -0.218652E-01    -2.54170         1.25830    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90046608     iterations=     9 aa      2.34650       -0.235444        0.714162    
guidesymopt> BEST orientation guidesym value     -20.90046608     for aa      2.346501975       -0.2354440143        0.7141621774     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7358326     RMS=    0.7613593939E-02
guidesymcheck> mean and sd:         0.4134588754        0.2915860071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4428708229        0.3912949635 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.4701170470        3.3674937402       -3.8313454333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8349 E=    -120.542288649555     steps=  125 RMS= 0.44396E-02 Markov E=    -120.735832583167     t=      511.0
guidesymopt> initial guidesym value for identity orientation=    -20.27224520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39786863    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53266737     iterations=    13 aa     -1.23693        0.928270         1.99126    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21290735     iterations=    19 aa    -0.119276        -1.12070        -1.94831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55021139     iterations=    16 aa     -1.79750        -2.52061       -0.546947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87229633     iterations=    15 aa     0.964611        0.985421        -2.78626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63782652     iterations=     8 aa      1.22887        -1.70732        -1.40095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43916498     iterations=    13 aa      3.01424       -0.628695       -0.227300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63782652     iterations=     9 aa     -1.29663        0.294821       -0.557928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80846956     iterations=     8 aa      1.71022         1.38254       -0.335496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80846956     iterations=    16 aa     0.709011       -0.995607         2.19309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39786863     iterations=     8 aa     -2.08647        0.936994       -0.235261    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21290735     iterations=    15 aa     -1.98135        0.976778        0.169438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80846956     iterations=    22 aa      1.29244       -0.768325         2.87511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87229633     iterations=    17 aa      2.36345        0.938121         1.15898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53266737     iterations=    14 aa     -1.56326        -1.23407       -0.860838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87229633     iterations=    18 aa      1.87775        -1.20930        0.242104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87229633     iterations=    12 aa     0.248624        -2.31111       -0.714824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47294099     iterations=    12 aa    -0.974715         1.12973        -1.99890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34636812     iterations=    11 aa     -1.75750        0.946518        -1.27494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87229633     iterations=    12 aa    -0.567980        0.724829       -0.210067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41660907     iterations=     7 aa      2.20442         1.23979       -0.466830    
guidesymopt> BEST orientation guidesym value     -21.21290735     for aa     -1.981352672        0.9767782669        0.1694380309     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5422886     RMS=    0.4439611620E-02
guidesymcheck> mean and sd:         0.4196990116        0.3500864079 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4058380264        0.3340104565 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5887506715        3.0110232677       -3.5203952808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8350 E=    -119.430895760511     steps=   91 RMS= 0.77172E-02 Markov E=    -120.542288649555     t=      511.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8351 E=    -120.393675213385     steps=   74 RMS= 0.68448E-02 Markov E=    -120.542288649555     t=      511.1
guidesymopt> initial guidesym value for identity orientation=    -20.31964257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24847116    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57142404     iterations=     9 aa      1.77091        0.383594        0.127741    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24847116     iterations=    14 aa      2.49313         1.82012        -1.48352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33228472     iterations=    12 aa     0.321761        -1.33635        0.142605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56205373     iterations=    14 aa      1.11227       -0.385892         1.52530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98755376     iterations=    14 aa      1.63826        -1.48666        0.367328E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50541881     iterations=    19 aa    -0.263397       -0.738779E-01   -0.352072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44470472     iterations=    13 aa     -2.03422       -0.320656         2.44305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40699009     iterations=    15 aa      1.71095        -2.70503        0.112905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59136988     iterations=    10 aa    -0.135628        0.180994        0.982940E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38009721     iterations=    30 aa      2.39396        0.875212        0.468310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38009721     iterations=    20 aa      2.44083        0.672873        0.404500    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24847116     iterations=    11 aa     -2.06447        0.812274        0.274849    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24847116     iterations=    10 aa     -1.98333        0.976873        0.183250    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24847116     iterations=    10 aa      1.01688        0.480478         1.94308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59136988     iterations=     7 aa     0.489389E-01    0.246500        -1.57208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98755376     iterations=    18 aa      2.15316       -0.686502        0.504504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23105419     iterations=    13 aa     0.982705        -1.47309         1.72892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33673489     iterations=    16 aa      1.40676       -0.961138E-01   -0.836458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52544027     iterations=     7 aa    -0.489287        -1.53428        -1.29319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98755376     iterations=     9 aa      2.36775        0.734320         1.09086    
guidesymopt> BEST orientation guidesym value     -21.24847116     for aa     -1.634633677         1.483951105       -0.1280541434     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3936752     RMS=    0.6844848283E-02
guidesymcheck> mean and sd:         0.4070418512        0.3622730732 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3966269365        0.3527216846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6954912947        3.1595449334       -3.7536201225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8352 E=    -120.132272593076     steps=  106 RMS= 0.77395E-02 Markov E=    -120.393675213385     t=      511.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8353 E=    -118.827593360694     steps=  126 RMS= 0.76167E-02 Markov E=    -120.393675213385     t=      511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8354 E=    -118.344292471888     steps=   62 RMS= 0.71084E-02 Markov E=    -120.393675213385     t=      511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8355 E=    -120.418734426118     steps=  122 RMS= 0.74001E-02 Markov E=    -120.393675213385     t=      511.4
guidesymopt> initial guidesym value for identity orientation=    -20.25407695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61077874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94995833     iterations=    18 aa     0.551057       -0.802193       -0.569417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44493987     iterations=     6 aa     0.105756        -2.05562        -1.00630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43705284     iterations=     7 aa    -0.462396       -0.800878       -0.859623E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94995833     iterations=    12 aa     -1.80042        -2.06843         1.42327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61077874     iterations=    13 aa     -1.06936       -0.437316       -0.843388    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94995833     iterations=    17 aa     0.351734         2.41901        -1.10562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46041784     iterations=    11 aa     0.996239       -0.402163        -2.19306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61077874     iterations=    15 aa     0.676748         1.94310        0.469565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74837348     iterations=    13 aa    -0.786853        0.397432        0.325528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43147811     iterations=    11 aa     0.916379       -0.143336        0.376710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33482463     iterations=    10 aa     -1.00400         1.18402         1.21364    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94995833     iterations=    11 aa     -1.15272        -1.09244        -3.01963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44493987     iterations=    15 aa      2.08883        0.321659         1.16443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74837348     iterations=    13 aa    -0.576389        -1.48109         3.26430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41968209     iterations=    13 aa     -1.16854       -0.400147       -0.347182E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74837348     iterations=    11 aa     0.187108        -2.42051       -0.857032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61077874     iterations=     7 aa      2.09742        -1.52958        -1.61593    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94995833     iterations=    16 aa     0.591330         2.42482        -1.18436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36276910     iterations=    14 aa     0.705682        0.142753E-01   -0.876809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61077874     iterations=    12 aa      1.86546        0.887061       -0.523182    
guidesymopt> BEST orientation guidesym value     -20.94995833     for aa     0.5913299813         2.424818819        -1.184358114     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4187344     RMS=    0.7400095721E-02
guidesymcheck> mean and sd:         0.5001635750        0.4175207568 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4580946661        0.3734085835 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8356 E=    -119.940157266571     steps=   72 RMS= 0.46782E-02 Markov E=    -120.418734426118     t=      511.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8357 E=    -119.074564891466     steps=   79 RMS= 0.72855E-02 Markov E=    -120.418734426118     t=      511.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8358 E=    -119.247726081331     steps=   79 RMS= 0.77697E-02 Markov E=    -120.418734426118     t=      511.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8359 E=    -119.648722124344     steps=   64 RMS= 0.79783E-02 Markov E=    -120.418734426118     t=      511.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8360 E=    -119.740975291780     steps=   85 RMS= 0.65239E-02 Markov E=    -120.418734426118     t=      511.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8361 E=    -119.472974376308     steps=   70 RMS= 0.48748E-02 Markov E=    -120.418734426118     t=      511.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8362 E=    -119.518296056343     steps=  103 RMS= 0.69592E-02 Markov E=    -120.418734426118     t=      511.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8363 E=    -120.415595588387     steps=   84 RMS= 0.77329E-02 Markov E=    -120.418734426118     t=      511.8
guidesymopt> initial guidesym value for identity orientation=    -20.24385804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59079278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29025315     iterations=     8 aa      1.60765         2.39113       -0.197373E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27225315     iterations=     9 aa    -0.992407        -1.85374        0.627094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48582560     iterations=     8 aa    -0.761457        0.971240       -0.308383    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77537362     iterations=    15 aa     0.845133        -2.18547       -0.608669    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00939153     iterations=    16 aa      2.16502         1.98476        -1.48869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25846586     iterations=    19 aa    -0.898198        -1.60668        -1.99903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60366980     iterations=     8 aa     -2.46350        0.255630       -0.880303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29025315     iterations=    12 aa     0.105009       -0.279970         1.78549    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00939153     iterations=     6 aa     -1.68619         1.40113       -0.344333E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11983524     iterations=    11 aa     0.183991E-02    0.705578        0.269141E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37540488     iterations=     9 aa     -1.99760        -1.49713        0.149531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65170668     iterations=    14 aa     -1.19352       -0.201117        -1.28886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29952429     iterations=     9 aa     0.742487         1.61687         1.66291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52164401     iterations=    14 aa      2.82657        -1.01796        0.153114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27225315     iterations=     9 aa    -0.472854         1.37884         2.31162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77537362     iterations=    23 aa      2.13118       -0.810103        0.264093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29952429     iterations=     8 aa     -1.37801         1.08314        -1.10128    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00939153     iterations=    13 aa      2.14131         1.99850        -1.48676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59079278     iterations=    16 aa    -0.912399         1.56247        -2.75084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77537362     iterations=    11 aa     0.605842         1.09791        -2.66357    
guidesymopt> BEST orientation guidesym value     -21.00939153     for aa      2.165022401         1.984763467        -1.488688059     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4155956     RMS=    0.7732905988E-02
guidesymcheck> mean and sd:         0.4866460336        0.4266942122 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440444007        0.3734281850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5666944730        3.2308926900       -3.5460471223
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8364 E=    -120.133023566436     steps=  107 RMS= 0.54219E-02 Markov E=    -120.415595588387     t=      511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8365 E=    -119.204871700370     steps=  219 RMS= 0.73372E-02 Markov E=    -120.415595588387     t=      512.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8366 E=    -120.341023910632     steps=   61 RMS= 0.64759E-02 Markov E=    -120.415595588387     t=      512.1
guidesymopt> initial guidesym value for identity orientation=    -20.36330324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59604298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36048132     iterations=    16 aa      1.06577         2.26853       -0.754577    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96121810     iterations=    14 aa    -0.506311         2.20901       -0.726152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15599697     iterations=     7 aa     0.571423       -0.248945E-01     1.41487    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96121810     iterations=    13 aa      1.07917        0.553149         2.11025    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96121810     iterations=    10 aa     -1.25921         1.78503       -0.299196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23467111     iterations=    12 aa    -0.471502       -0.231897       -0.602864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39355767     iterations=     5 aa      1.26482        -1.35796        -1.34822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39355767     iterations=     8 aa    -0.498482         1.91282        -2.13065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73836278     iterations=    16 aa    -0.241415        -2.47978       -0.999892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59604298     iterations=     7 aa    -0.162842       -0.159671         3.07144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23467111     iterations=    13 aa    -0.582917        0.549735E-01    -1.67643    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96121810     iterations=    16 aa      1.07638        0.157570         1.53188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54696128     iterations=    15 aa     -2.43808        0.183197       -0.861052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16589755     iterations=    12 aa     -1.06861        0.745993        0.813431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58743367     iterations=    10 aa     0.644785       -0.423812        -1.96679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44623640     iterations=    13 aa      1.38292        0.728336        -1.51491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44172831     iterations=    21 aa     -2.11878        0.386161       -0.914358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52578886     iterations=     7 aa      1.10161         1.70283        0.130063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31266975     iterations=    15 aa    -0.813672         1.90565        -1.64224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35761475     iterations=    11 aa     0.585268         2.17780        0.248025    
guidesymopt> BEST orientation guidesym value     -20.96121810     for aa      1.079173729        0.5531487502         2.110248613     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3410239     RMS=    0.6475936933E-02
guidesymcheck> mean and sd:         0.4400224360        0.3528889848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706976177        0.3984587021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9428485710        2.3177647915       -3.4164046044
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8367 E=    -120.054425996101     steps=  118 RMS= 0.71813E-02 Markov E=    -120.341023910632     t=      512.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8368 E=    -119.699409464509     steps=  213 RMS= 0.64910E-02 Markov E=    -120.341023910632     t=      512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8369 E=    -119.755238733185     steps=  108 RMS= 0.73623E-02 Markov E=    -120.341023910632     t=      512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8370 E=    -120.230093155573     steps=   86 RMS= 0.79912E-02 Markov E=    -120.341023910632     t=      512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8371 E=    -118.491732371738     steps=  101 RMS= 0.76581E-02 Markov E=    -120.341023910632     t=      512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8372 E=    -119.098790151995     steps=  111 RMS= 0.78909E-02 Markov E=    -120.341023910632     t=      512.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8373 E=    -120.005673782863     steps=  106 RMS= 0.67120E-02 Markov E=    -120.341023910632     t=      512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8374 E=    -120.188867206305     steps=  104 RMS= 0.64980E-02 Markov E=    -120.341023910632     t=      512.7
guidesymopt> initial guidesym value for identity orientation=    -20.16935516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45656613    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09157551     iterations=    21 aa     -1.08735        0.812614         2.09909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36329367     iterations=    12 aa    -0.128035        0.725016E-01     1.99145    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83213788     iterations=    15 aa     0.914088       -0.324856        0.583454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40767766     iterations=    23 aa     0.712045        -2.44123         1.05700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22558386     iterations=     9 aa    -0.903822E-01     1.95534         1.93276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27199146     iterations=    15 aa     0.653874         1.34025       -0.656325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40865363     iterations=    27 aa     0.264423        -2.32442       -0.722282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28788089     iterations=     7 aa    -0.839613         1.00131        -1.91986    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36329367     iterations=    27 aa     -1.13919         3.05396       -0.595237E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23833070     iterations=     7 aa     -1.66039         1.10217        0.694068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16390807     iterations=    10 aa    -0.507727E-01   -0.305829        0.271917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13648101     iterations=     8 aa      1.06358         2.00293       -0.482013    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83213788     iterations=    21 aa      1.43811         2.29958        -1.39654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28788089     iterations=    13 aa    -0.928426       -0.602119        0.648887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31756060     iterations=    21 aa      1.16609       -0.499466        0.103192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01434593     iterations=    11 aa     0.284209        0.673921        -1.07658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22558386     iterations=    26 aa     0.533812         1.66407         1.44733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36329367     iterations=    10 aa      2.80539         1.51645        0.179294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84302497     iterations=     8 aa     0.816416        -1.41307        0.126881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40767766     iterations=    13 aa     -1.00062        -2.06777        0.381323    
guidesymopt> BEST orientation guidesym value     -20.83213788     for aa     0.9140875005       -0.3248558270        0.5834538577     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1888672     RMS=    0.6498039270E-02
guidesymcheck> mean and sd:         0.4751791105        0.3753740669 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4596015104        0.3588654556 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8375 E=    -120.193345164852     steps=   65 RMS= 0.57784E-02 Markov E=    -120.188867206305     t=      512.8
guidesymopt> initial guidesym value for identity orientation=    -20.16221626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46208433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42754138     iterations=    11 aa     0.989414       -0.311795         1.22049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33943934     iterations=    17 aa     0.674603       -0.147239        -1.29020    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46836798     iterations=    11 aa    -0.893761       -0.298438        -1.41167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42754138     iterations=    10 aa    -0.835835       -0.970352        -2.35623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82958675     iterations=    11 aa    -0.961513        -2.29133        -2.10150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34860833     iterations=    17 aa      2.45755        -1.84579        0.214471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24495368     iterations=    15 aa     -1.21357         1.07462         1.53985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26977990     iterations=    14 aa     0.498478         2.16048         1.26416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21523434     iterations=     7 aa    -0.588333         2.22970        -2.24921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42604884     iterations=    23 aa     -2.37060       -0.139405       -0.706339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19109131     iterations=    11 aa     0.413872         1.80696         2.16033    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83424544     iterations=    17 aa      1.05208        0.116204         1.40746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17370582     iterations=    12 aa     0.415430        -1.24772        -1.63514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46836798     iterations=     8 aa     0.440536       -0.892323         1.76699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46836798     iterations=     9 aa     -1.10683        0.232104        -2.36827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04509890     iterations=    13 aa      1.44322         1.53141         1.12619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19144775     iterations=    10 aa      2.02341         2.03184       -0.219124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26465705     iterations=     9 aa    -0.173878         1.26768        -1.77281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42604884     iterations=    22 aa     -1.71367        -1.48631       -0.372340E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28365682     iterations=    14 aa      1.63191         1.30997        0.569098    
guidesymopt> BEST orientation guidesym value     -20.83424544     for aa      1.052076600        0.1162037504         1.407464473     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1933452     RMS=    0.5778409443E-02
guidesymcheck> mean and sd:         0.4792593298        0.3806697917 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4631927947        0.3600271195 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8376 E=    -118.667833431361     steps=  112 RMS= 0.70205E-02 Markov E=    -120.193345164852     t=      512.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8377 E=    -120.188080588967     steps=   59 RMS= 0.78817E-02 Markov E=    -120.193345164852     t=      512.9
guidesymopt> initial guidesym value for identity orientation=    -20.16825965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34475944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21764702     iterations=    11 aa    -0.607975        -1.67988         1.37205    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05594139     iterations=    10 aa     -1.10779       -0.636150        0.984526    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45258065     iterations=    16 aa      1.15546         1.71538        0.451286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17619026     iterations=     9 aa     -1.34747        -1.33486         1.15294    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19479606     iterations=    10 aa    -0.305831       -0.154483        -1.67375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26502311     iterations=     8 aa    -0.908531       -0.798875        0.686255    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42467223     iterations=    15 aa      2.57996         1.32013        -1.50590    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84277789     iterations=    14 aa      1.04114        0.342434E-01     1.26060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37002968     iterations=     8 aa     -1.47334         2.35779         1.30431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26502311     iterations=    16 aa    -0.957866       -0.723178        0.555724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09684415     iterations=    19 aa     0.384017       -0.297273        0.444278E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43644127     iterations=    17 aa     0.636694        0.600183        0.915974E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43644127     iterations=    16 aa     -2.33701       -0.287434       -0.647593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26686237     iterations=    23 aa     0.168772         1.37240        -2.18811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43644127     iterations=    14 aa     0.448707        0.764719        0.540575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35876645     iterations=    21 aa     0.759146         1.04976        -2.75769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42467223     iterations=    11 aa    -0.284476         2.20973       -0.538596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33278718     iterations=     8 aa    -0.820202         1.79966       -0.914414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15220273     iterations=    11 aa     0.277379       -0.743517        0.148360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41639349     iterations=    14 aa      1.91044         1.68733         1.64162    
guidesymopt> BEST orientation guidesym value     -20.84277789     for aa      1.041140353        0.3424343198E-01     1.260600160     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1880806     RMS=    0.7881698916E-02
guidesymcheck> mean and sd:         0.4787935732        0.3765039718 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4657567189        0.3633903310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8378 E=    -119.971961876219     steps=   74 RMS= 0.77577E-02 Markov E=    -120.188080588967     t=      513.0
guidesymopt> initial guidesym value for identity orientation=    -20.10896893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45723077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13032881     iterations=     6 aa      1.56365       -0.520266E-01   -0.526853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13032881     iterations=     9 aa     -1.53899        0.816111        -1.19750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39014486     iterations=     7 aa      2.20026         2.15575        0.337963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34072866     iterations=    18 aa     -2.22168         1.74846        -1.36443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27530491     iterations=     7 aa     -2.28684       -0.335716         1.61847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25651650     iterations=    14 aa     0.142398        0.242430       -0.472350    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77575984     iterations=    13 aa     -2.23268       -0.970464         1.13208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36360372     iterations=     8 aa     0.656287       -0.833779         2.11755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22439573     iterations=    12 aa     0.531661        -1.61630        0.463601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48623137     iterations=    13 aa    -0.814940        0.784836       -0.367314E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14623872     iterations=    16 aa      1.54172        -1.27290         1.47337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25651650     iterations=    13 aa     0.271490        0.147144        -1.55052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12949904     iterations=    15 aa     0.993859         2.00189       -0.524300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13759285     iterations=     8 aa    -0.167350         1.35959         2.05874    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77575984     iterations=    12 aa     0.543993       -0.831289       -0.613992    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77575984     iterations=    15 aa     0.642428       -0.743290       -0.369549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35759530     iterations=    11 aa    -0.892006        0.340705E-02    -1.60144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22439573     iterations=     8 aa     0.622511        -1.59246        0.545203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31989141     iterations=    12 aa      1.33229         2.79542         1.27626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06979487     iterations=    10 aa      2.54067         1.47119       -0.355777    
guidesymopt> BEST orientation guidesym value     -20.77575984     for aa     0.6424277649       -0.7432895846       -0.3695485173     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9719619     RMS=    0.7757653274E-02
guidesymcheck> mean and sd:         0.4634961636        0.3821454519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6650417964        1.6650417964       -3.6666495894
guidesymcheck> mean and sd:         0.4929808397        0.4371624212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.1885697855        2.3690249417       -3.6141319555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8379 E=    -119.732270019166     steps=  102 RMS= 0.57856E-02 Markov E=    -119.971961876219     t=      513.1
guidesymopt> initial guidesym value for identity orientation=    -19.98560051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47055568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19019577     iterations=    24 aa      2.15791        -2.07245       -0.106056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99641179     iterations=    11 aa      1.32789       -0.194064       -0.284551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17008215     iterations=    13 aa    -0.315127         2.57135         1.03026    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47055568     iterations=    18 aa      1.16297        0.598696         2.09103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05239301     iterations=     8 aa    -0.624049E-01    0.886115        -1.51359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17008215     iterations=     7 aa     0.424799E-01     2.52346        0.926920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28276062     iterations=    11 aa     -1.18627        -1.95338        0.241935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04968608     iterations=    13 aa      1.60584       -0.854099         1.70669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97546260     iterations=     7 aa     0.244577         1.31817       -0.132732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03051959     iterations=     9 aa    -0.768469        -1.59069         1.25513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75332947     iterations=     9 aa     -1.95987        0.576077        -1.44785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20852793     iterations=    10 aa     -2.06013       -0.747558       -0.580390    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47055568     iterations=    12 aa     0.489832       -0.955333       -0.713389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17008215     iterations=     8 aa    -0.868913       -0.391944E-01   -0.990750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98418702     iterations=    10 aa    -0.520254       -0.532837        -2.90728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28276062     iterations=     9 aa     0.613400        -2.43469        0.993278    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47055568     iterations=    10 aa     0.651483       -0.829484       -0.366459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29289631     iterations=     9 aa     -1.08472       -0.492466       -0.379152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07563150     iterations=    15 aa     -1.80247        0.866738        0.951580    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47055568     iterations=    15 aa     0.938607         2.29614        -1.36323    
guidesymopt> BEST orientation guidesym value     -20.47055568     for aa     -1.706417028         1.215533056        0.1014511876     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7322700     RMS=    0.5785621769E-02
guidesymcheck> mean and sd:         0.4792964930        0.3249390414 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5289086206        0.4212673163 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.8057369250        2.4390745384       -3.6275989141
      19        1.8692249285        2.7566481411       -3.4373941216
guidesymcheck> suggest replacing atom       19 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8380 E=     -119.5620255311 steps=   99 RMS= 0.79462E-02                               t=      513.2
guidesymcheck> suggest replacing atom       20 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8381 E=     -120.1446238991 steps=  148 RMS= 0.79929E-02                               t=      513.2
guidesymcheck> new minimum improves the energy from     -119.7322700     to     -120.1446239    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8382 E=    -119.474385726211     steps=   89 RMS= 0.74617E-02 Markov E=    -120.144623899058     t=      513.3
guidesymopt> initial guidesym value for identity orientation=    -19.66441257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67465649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08483217     iterations=    10 aa    -0.779801       -0.472114        -1.05809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84866679     iterations=    10 aa     0.968452        -1.33722         1.01229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.56720302     iterations=    12 aa      2.72093       -0.926497        0.749285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81543910     iterations=    20 aa      1.75660        -2.40131       -0.218701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95596731     iterations=    12 aa     0.442035        -2.05655       -0.737236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95596731     iterations=     9 aa    -0.203610         1.17389        -1.12361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.66843263     iterations=     8 aa     0.848499         1.28164         1.79756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80321096     iterations=     9 aa     0.130099       -0.983768E-01     2.21631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66843263     iterations=     8 aa    -0.466584        -2.36967         1.80887    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67465649     iterations=    34 aa     -1.42727       -0.965484        -3.03275    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05939980     iterations=    18 aa    -0.571872       -0.644035       -0.707567E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84866679     iterations=     7 aa    -0.494339        -1.49696       -0.465765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95138261     iterations=    12 aa      1.68855        -1.36250       -0.245052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60829184     iterations=    12 aa     0.823486        -1.83130        -1.47921    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96152544     iterations=    13 aa    -0.968359        -1.20418        -1.77143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93943564     iterations=     8 aa     0.795190        -1.02810         2.26127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84866679     iterations=    11 aa    -0.251089        -1.54141       -0.218317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98677253     iterations=    14 aa      1.22627        -2.16544         1.30389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67421493     iterations=     9 aa    -0.161653        -2.89216       -0.748705    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67465649     iterations=    16 aa     0.894447       -0.505449        0.479625    
guidesymopt> BEST orientation guidesym value     -20.67465649     for aa     0.8944465843       -0.5054488581        0.4796253364     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1446239     RMS=    0.7461667672E-02
guidesymcheck> mean and sd:         0.4828177474        0.3936987249 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4798969224        0.3851112178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6673738014        2.1157048692       -3.5032846573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8383 E=    -120.814578043672     steps=  201 RMS= 0.73414E-02 Markov E=    -120.144623899058     t=      513.4
guidesymopt> initial guidesym value for identity orientation=    -19.70474359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32191427    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35076012     iterations=    14 aa    -0.542245         2.26088       -0.311278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22260958     iterations=    10 aa    -0.642172        -2.35282       -0.846205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84799892     iterations=     8 aa    -0.260152        -2.38060        -2.03588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11397117     iterations=     9 aa      2.05969         1.12776       -0.558719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11397117     iterations=    17 aa    -0.916944       -0.244900        -1.46582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03352229     iterations=     7 aa     0.129738         2.90587        -1.08403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97687312     iterations=    10 aa     0.267444        0.308238        -1.09756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10377614     iterations=     9 aa     -1.79595       -0.852634         1.16187    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44046690     iterations=     8 aa     0.942045        0.452806       -0.838251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98381305     iterations=    12 aa     0.901196         1.24166        -1.40552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91967761     iterations=    15 aa     -1.93929        0.598670         1.41933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42671923     iterations=    17 aa      2.09773        -1.19360        0.176854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89547079     iterations=     7 aa    -0.136678        -2.65545        0.422354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97687312     iterations=    17 aa     -3.04606        0.339071       -0.600825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42671923     iterations=    15 aa     -1.31240        -2.46627        -1.05071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32191427     iterations=    10 aa     0.845953        0.655181         2.17665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25855381     iterations=     9 aa    -0.176177        -1.14021         1.52795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18695865     iterations=     8 aa    -0.363854        -1.13286        0.886063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42671923     iterations=    25 aa     0.636142        0.872505        -2.79342    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.43910507     iterations=    10 aa     -2.14342        0.418737        0.541118    
guidesymopt> BEST orientation guidesym value     -20.44046690     for aa     0.9420453623        0.4528055784       -0.8382513305     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8145780     RMS=    0.7341432536E-02
guidesymcheck> mean and sd:         0.5072518683        0.4093909395 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.7487970063        1.7487970063       -3.3540743587
      13        1.8772976245        1.8772976245       -3.2456197764
guidesymcheck> suggest replacing atom       13 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8384 E=     -119.5879661267 steps=   48 RMS= 0.76528E-02                               t=      513.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8385 E=     -119.9964889612 steps=   38 RMS= 0.59282E-02                               t=      513.5
guidesymcheck> mean and sd:         0.5095368853        0.4292965967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.3931082572        2.6757753337       -3.7264117831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8386 E=    -119.951277160010     steps=  111 RMS= 0.71732E-02 Markov E=    -120.814578043672     t=      513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8387 E=    -119.940809107859     steps=  105 RMS= 0.79856E-02 Markov E=    -120.814578043672     t=      513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8388 E=    -120.810613439331     steps=   66 RMS= 0.66713E-02 Markov E=    -120.814578043672     t=      513.7
guidesymopt> initial guidesym value for identity orientation=    -19.67353322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33833946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24189542     iterations=    13 aa      2.29384        0.289675         1.94230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24189542     iterations=    11 aa     0.944173         1.24677        -1.41466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24189542     iterations=     7 aa      1.85016       -0.695323         1.39534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87903236     iterations=    10 aa     -2.37652         1.22184         1.06035    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38938570     iterations=     8 aa      1.04361        0.640937         2.14120    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39096792     iterations=    19 aa     -1.00238        0.878967        -2.36580    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38938570     iterations=    16 aa     0.466540       -0.892457       -0.831478    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39096792     iterations=     9 aa    -0.229984         2.39641         1.14789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24189542     iterations=    10 aa     -1.45426        -1.37223        -1.45052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87597216     iterations=    10 aa     0.704218       -0.154893       -0.270991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33833946     iterations=     7 aa      1.98415        0.531088       -0.631301    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49102785     iterations=    11 aa    -0.146655         1.08406         1.47834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42815102     iterations=     9 aa     0.782166       -0.331759        0.730941    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49102785     iterations=    26 aa     0.981369        0.333072        -1.03511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85937568     iterations=     9 aa    -0.119992         2.75557       -0.264488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01481264     iterations=    13 aa     -2.24190        0.502987        -2.40416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05397906     iterations=     9 aa     -2.18250        -1.42031       -0.243882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87903236     iterations=    10 aa     0.570498       -0.685024         1.54442    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49102785     iterations=     9 aa      1.03176        0.233502        -1.22446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42815102     iterations=    11 aa     0.773786       -0.346012        0.694627    
guidesymopt> BEST orientation guidesym value     -20.49102785     for aa    -0.1466552424         1.084057467         1.478338239     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8106134     RMS=    0.6671269153E-02
guidesymcheck> mean and sd:         0.5164286131        0.4055974151 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.7923787835        1.7923787835       -3.3934754621
      13        1.8507850313        1.8507850313       -3.2208345722
guidesymcheck> suggest replacing atom       13 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8389 E=     -119.5017465643 steps=   48 RMS= 0.58672E-02                               t=      513.8
guidesymcheck> suggest replacing atom       16 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8390 E=     -120.0497511317 steps=   71 RMS= 0.71886E-02                               t=      513.8
guidesymcheck> mean and sd:         0.5053483169        0.3943923744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.1601099681        2.3471590604       -3.8018913567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8391 E=    -120.049786232993     steps=   83 RMS= 0.62397E-02 Markov E=    -120.810613439331     t=      513.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8392 E=    -120.810984657029     steps=   71 RMS= 0.63025E-02 Markov E=    -120.810613439331     t=      513.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8393 E=    -120.809736903415     steps=   60 RMS= 0.63198E-02 Markov E=    -120.810984657029     t=      513.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8394 E=    -119.123601427018     steps=  111 RMS= 0.65402E-02 Markov E=    -120.809736903415     t=      514.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8395 E=    -120.801586385251     steps=   70 RMS= 0.73446E-02 Markov E=    -120.809736903415     t=      514.0
guidesymopt> initial guidesym value for identity orientation=    -19.91430502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71389364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60387448     iterations=    12 aa     0.897372        0.493258       -0.702730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44755275     iterations=    26 aa     0.291531         1.24700        -1.68852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60387448     iterations=    14 aa      1.20374       -0.437198        -2.21200    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71389364     iterations=    16 aa    -0.333821        -3.47022         1.18300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03552214     iterations=     8 aa     -1.38272       -0.757692        0.314507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44755275     iterations=     9 aa     0.526676        -2.01546       -0.587537    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71389364     iterations=    10 aa     0.986574        0.449644         2.28550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28235730     iterations=    12 aa      1.54365         2.39581         1.35013    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71389364     iterations=    27 aa    -0.454120         2.32727       -0.574137    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71389364     iterations=    30 aa     0.705778       -0.470903        0.410560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44755275     iterations=    15 aa    -0.782159        -2.17547        -1.25962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43996719     iterations=    13 aa      2.12563       -0.791570        -1.19603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11839947     iterations=    11 aa     -1.94540        -2.24675       -0.272958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89663312     iterations=     8 aa    -0.928816       -0.293441        -2.09743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86088878     iterations=     8 aa    -0.335818        0.532455        -1.54772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06538980     iterations=    10 aa    -0.673257         2.02825        -1.92645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43996719     iterations=    13 aa    -0.407294         2.28413         1.29248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59125180     iterations=    12 aa      1.89725         1.09098       -0.216851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19727287     iterations=     8 aa    -0.740968        -1.66452       -0.930891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19727287     iterations=    18 aa      1.25121         1.10633        -1.71314    
guidesymopt> BEST orientation guidesym value     -20.71389364     for aa    -0.4541203044         2.327266263       -0.5741373726     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8015864     RMS=    0.7344619163E-02
guidesymcheck> mean and sd:         0.4350362970        0.2747772683 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4581923402        0.3370955193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8268910594        2.9083033912       -3.2554950926
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8396 E=    -120.003736252295     steps=  123 RMS= 0.68733E-02 Markov E=    -120.801586385251     t=      514.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8397 E=    -119.900863519783     steps=   74 RMS= 0.78366E-02 Markov E=    -120.801586385251     t=      514.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8398 E=    -120.163365608455     steps=  144 RMS= 0.54561E-02 Markov E=    -120.801586385251     t=      514.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8399 E=    -120.806758671924     steps=   68 RMS= 0.76012E-02 Markov E=    -120.801586385251     t=      514.3
guidesymopt> initial guidesym value for identity orientation=    -20.25270775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21353130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79423230     iterations=    23 aa    -0.365256         2.38490         1.04590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60512406     iterations=    16 aa     0.891810        0.559909       -0.487014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79423230     iterations=    19 aa     0.541902        -1.13014         2.31658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33310328     iterations=    22 aa    -0.205997        0.409759E-01    0.262888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43864549     iterations=     8 aa      1.80956        -1.84978         1.05594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67154659     iterations=    10 aa     -1.99064        -1.90507        -1.56602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33815479     iterations=    11 aa     -2.17965        0.457077         1.33537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25285599     iterations=    14 aa    -0.900320         1.54421        -1.60076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79423230     iterations=    12 aa     0.226303        -1.11531         1.88800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07210763     iterations=     7 aa    -0.379562         1.96894        -2.55625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60512406     iterations=     7 aa     0.172828         1.08431         1.05515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25285599     iterations=    11 aa      1.46147        0.789740        0.761961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60512406     iterations=     7 aa      1.04349        0.312407       -0.973600    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21353130     iterations=    16 aa    -0.434956         2.32258       -0.579885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79423230     iterations=    13 aa    -0.544684         2.38743         1.10924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67154659     iterations=    13 aa      2.28343        0.289925         1.02974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19390463     iterations=     5 aa      1.54355        0.400868        0.850638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30500990     iterations=    30 aa    -0.373639        -2.04567         1.75207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67154659     iterations=     9 aa     -1.16754       -0.149713         1.63049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79423230     iterations=    13 aa      1.75139         1.30842       -0.104601    
guidesymopt> BEST orientation guidesym value     -21.21353130     for aa    -0.4349562011         2.322576030       -0.5798846543     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8067587     RMS=    0.7601171025E-02
guidesymcheck> mean and sd:         0.3767080889        0.2979779371 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.3970582445        1.3970582445       -3.5233993929
      55        1.4345623761        1.4345623761       -3.2717674381
guidesymcheck> suggest replacing atom       55 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8400 E=     -120.8093996464 steps=  119 RMS= 0.75779E-02                               t=      514.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8401 E=     -119.9358342117 steps=   96 RMS= 0.73872E-02                               t=      514.5
guidesymcheck> mean and sd:         0.3934480451        0.3507336600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8755220974        3.2725803418       -3.5581899238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8402 E=    -120.807730140779     steps=  136 RMS= 0.73165E-02 Markov E=    -120.806758671924     t=      514.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8403 E=    -120.334912335950     steps=   87 RMS= 0.60587E-02 Markov E=    -120.807730140779     t=      514.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8404 E=    -120.807351798978     steps=   70 RMS= 0.76393E-02 Markov E=    -120.807730140779     t=      514.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8405 E=    -119.128498470527     steps=  102 RMS= 0.60474E-02 Markov E=    -120.807351798978     t=      514.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8406 E=    -120.808032022172     steps=  143 RMS= 0.73729E-02 Markov E=    -120.807351798978     t=      514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8407 E=    -120.807190773211     steps=   69 RMS= 0.58691E-02 Markov E=    -120.808032022172     t=      514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8408 E=    -120.810676221431     steps=   63 RMS= 0.69710E-02 Markov E=    -120.807190773211     t=      514.9
guidesymopt> initial guidesym value for identity orientation=    -20.22475098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41445175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23763908     iterations=    17 aa    -0.902326       -0.914992        -2.82836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65331513     iterations=     9 aa     0.948472        -2.21912         1.24338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65113640     iterations=    14 aa      1.15119        0.127222        -1.53506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94887902     iterations=    10 aa     0.923980         2.03950         1.42754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98991382     iterations=    12 aa    -0.983998E-01    0.529397       -0.507264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65113640     iterations=    10 aa     0.384266        -2.21799        0.899142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07371756     iterations=    17 aa     0.760563        0.217555E-01   -0.398184    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23763908     iterations=     7 aa     0.482712         2.45171       -0.934770    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23763908     iterations=     8 aa     -2.14855        -1.80386         1.27084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30632884     iterations=    15 aa    -0.454619        -2.43895        -2.59999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41445175     iterations=    13 aa    -0.222701        0.242363E-01    0.518970    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23763908     iterations=    13 aa     0.974686        0.141078         1.75254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30632884     iterations=    10 aa    -0.118917         2.04736         2.25037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20325554     iterations=    12 aa    -0.233117         1.60639        0.359672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86381380     iterations=    11 aa      1.16091         1.87042        0.316970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54502298     iterations=    23 aa     0.683473         1.25808        -2.25763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65331513     iterations=    10 aa     -1.01542         1.07949         2.58939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65113640     iterations=    16 aa     -1.24332        -1.70298       -0.267012E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65113640     iterations=    12 aa      1.26424       -0.302542        -2.13077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06682772     iterations=     7 aa    -0.133947        -2.96839       -0.909401    
guidesymopt> BEST orientation guidesym value     -21.23763908     for aa     0.9746860549        0.1410783693         1.752538831     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8106762     RMS=    0.6971014955E-02
guidesymcheck> mean and sd:         0.3735986499        0.3088054309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5082619482        1.5082619482       -3.2117351290
guidesymcheck> mean and sd:         0.3900738353        0.3487022538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7081819214        1.8881076314       -3.5182278168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8409 E=    -119.721952143040     steps=  148 RMS= 0.65261E-02 Markov E=    -120.810676221431     t=      515.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8410 E=    -120.783145280135     steps=   63 RMS= 0.79671E-02 Markov E=    -120.810676221431     t=      515.0
guidesymopt> initial guidesym value for identity orientation=    -20.27243126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43137213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85654049     iterations=    10 aa      2.04230        0.832054       -0.401224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14906055     iterations=    14 aa     -2.45920       -0.564129        0.980074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85654049     iterations=    10 aa    -0.128770         2.35480        0.954764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59461752     iterations=    35 aa     0.217210E-01    -2.02073        0.740042    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14906055     iterations=    11 aa    -0.423338       -0.986924        -2.18075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43137213     iterations=    11 aa     -2.82923         1.81746        0.920040E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30466915     iterations=    19 aa      1.39111        -1.48504        0.971072    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14906055     iterations=    14 aa     -2.23216        -1.61220         1.23927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43137213     iterations=    10 aa    -0.163881        0.172566       -0.956573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57663536     iterations=     9 aa     -1.20180       -0.313299         1.85584    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14906055     iterations=    10 aa     -1.67063         1.56326        0.471055E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00954339     iterations=    10 aa      1.19296         1.46234        0.860787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63807402     iterations=    14 aa     -1.71311        -1.25036       -0.236133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23044625     iterations=     8 aa     0.937123       -0.886921         1.00726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59461752     iterations=    13 aa     -2.26903        0.470852        -1.48203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26361387     iterations=     9 aa    -0.390652       -0.127467        -1.08226    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14906055     iterations=    13 aa    -0.943600        -3.15749         1.31087    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14906055     iterations=    14 aa     -2.44729       -0.147829        0.843874    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14906055     iterations=     8 aa     0.943493       -0.105245E-01     1.46758    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14906055     iterations=    16 aa     0.946002       -0.110196E-02     1.48599    
guidesymopt> BEST orientation guidesym value     -21.14906055     for aa    -0.4233376949       -0.9869235385        -2.180753058     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.7831453     RMS=    0.7967061552E-02
guidesymcheck> mean and sd:         0.3818992336        0.3285350415 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.4376598698        1.4376598698       -3.2827120405
      62        1.5693617638        1.5693617638       -3.0671195474
guidesymcheck> suggest replacing atom       62 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8411 E=     -120.5272317702 steps=   75 RMS= 0.72585E-02                               t=      515.1
guidesymcheck> suggest replacing atom       27 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8412 E=     -120.0831313316 steps=   70 RMS= 0.77954E-02                               t=      515.1
guidesymcheck> mean and sd:         0.4261329793        0.4185667412 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1955921063        2.5052554808       -3.7668530828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8413 E=    -120.082966635493     steps=   86 RMS= 0.65193E-02 Markov E=    -120.783145280135     t=      515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8414 E=    -119.917766951321     steps=  107 RMS= 0.53780E-02 Markov E=    -120.783145280135     t=      515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8415 E=    -120.809762453657     steps=   84 RMS= 0.78068E-02 Markov E=    -120.783145280135     t=      515.3
guidesymopt> initial guidesym value for identity orientation=    -20.23857574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38121468    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33972995     iterations=     8 aa     -1.05228       -0.352823E-01     2.06911    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50897978     iterations=     9 aa    -0.304336         1.05031       -0.959910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18665102     iterations=     9 aa     0.951211       -0.254125        -3.07574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37080247     iterations=    10 aa     -1.19893        -1.19470         1.14221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09817255     iterations=    15 aa     -1.68217         1.55110        0.483893E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50859134     iterations=    13 aa     0.432388         1.12422        0.671700    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09817255     iterations=    11 aa     0.808051       -0.337009        0.742763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12959089     iterations=     7 aa      1.13984        0.340716        -2.09149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59190073     iterations=    11 aa     0.780936        0.684259       -0.424584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50897978     iterations=    16 aa     0.847752         1.18965        -2.50740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12959089     iterations=     9 aa     0.511547        0.842733       -0.770995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82376093     iterations=     8 aa     -1.06854        0.662955        -2.32224    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09817255     iterations=    12 aa     0.907409       -0.121022         1.23180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82376093     iterations=    19 aa     -2.33369         1.79779         1.50645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05059743     iterations=    21 aa      2.03472        -1.50072       -0.353293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82376093     iterations=    13 aa      1.51247         1.57529        0.831187E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27994187     iterations=    19 aa     -1.31399        -1.95258        0.476655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82376093     iterations=     8 aa     -1.04094       -0.127841E-01    -1.32047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59190073     iterations=    19 aa     -1.54161        -1.45639       -0.233581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50897978     iterations=    12 aa      2.24768        0.808874         1.23033    
guidesymopt> BEST orientation guidesym value     -21.09817255     for aa     0.9074086981       -0.1210220799         1.231798967     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8097625     RMS=    0.7806780132E-02
guidesymcheck> mean and sd:         0.3863890698        0.3277555254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6191528747        1.6191528747       -3.1350767122
guidesymcheck> mean and sd:         0.4242320917        0.4149874987 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.7687467967        1.9152684792       -3.5118852089
      26        2.0804697455        2.3928710700       -3.8115076847
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8416 E=     -120.1571963466 steps=  113 RMS= 0.68251E-02                               t=      515.4
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8417 E=     -119.5814148377 steps=  121 RMS= 0.67085E-02                               t=      515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8418 E=    -119.547793668790     steps=  104 RMS= 0.72097E-02 Markov E=    -120.809762453657     t=      515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8419 E=    -120.661182302718     steps=   71 RMS= 0.78759E-02 Markov E=    -120.809762453657     t=      515.6
guidesymopt> initial guidesym value for identity orientation=    -20.17896658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34644879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12910630     iterations=    11 aa     0.939780        0.257283E-02     1.47378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39289204     iterations=    12 aa      1.34888         2.18049        0.774390E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54052630     iterations=    11 aa      1.12781        -1.79202       -0.327780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61827425     iterations=    11 aa      2.27331        -1.63996         1.54282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61827425     iterations=    13 aa     -1.27389        -1.71236        0.534866E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34644879     iterations=     9 aa     -2.97572        -1.03328       -0.156059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86306537     iterations=     6 aa     -1.47424        -1.75406         1.66044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94996472     iterations=     6 aa      2.42637         1.06699        0.293870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32538447     iterations=    13 aa      1.23472        -1.22479        -1.33686    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12910630     iterations=     8 aa     0.894307       -0.142249         1.17662    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12910630     iterations=    21 aa    -0.866257         2.15993       -0.413043    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12910630     iterations=     7 aa     0.645830       -0.553865        0.145547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54052630     iterations=    13 aa     -1.81985        -2.02456        -1.56105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12663599     iterations=     8 aa     0.398549        -1.86402        0.335682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34644879     iterations=     6 aa     0.271388E-01    0.105217        -1.41894    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12910630     iterations=    14 aa     -2.03312        -2.00925         1.29365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00527156     iterations=    17 aa    -0.578657        0.472153       -0.420079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48180116     iterations=    14 aa    -0.347344        0.804888       -0.148761    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12910630     iterations=    17 aa     -2.42542       -0.895585         1.06328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63180515     iterations=    12 aa      2.24333        0.340220       -0.563414    
guidesymopt> BEST orientation guidesym value     -21.12910630     for aa     0.9397796369        0.2572828116E-02     1.473780217     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6611823     RMS=    0.7875946476E-02
guidesymcheck> mean and sd:         0.4124194892        0.3880639750 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.6410983041        1.6410983041       -2.8830983513
      62        1.8075814274        1.8075814274       -2.6732817836
guidesymcheck> suggest replacing atom       62 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8420 E=     -120.0990725479 steps=   55 RMS= 0.67925E-02                               t=      515.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8421 E=     -120.0799270053 steps=   56 RMS= 0.64096E-02                               t=      515.7
guidesymcheck> mean and sd:         0.3996468909        0.3494830472 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5711072891        1.9983910881       -3.7831639819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8422 E=    -119.935375266269     steps=  109 RMS= 0.70565E-02 Markov E=    -120.661182302718     t=      515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8423 E=    -120.375953548143     steps=  105 RMS= 0.78094E-02 Markov E=    -120.661182302718     t=      515.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8424 E=    -120.525347487729     steps=  129 RMS= 0.76819E-02 Markov E=    -120.661182302718     t=      515.9
guidesymopt> initial guidesym value for identity orientation=    -20.27251969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31511716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31511716     iterations=    15 aa      1.37868        -2.68246       -0.214379    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28905871     iterations=    22 aa     -1.51924         1.71762       -0.801295E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28905871     iterations=    24 aa     0.906791       -0.965726E-01     1.24081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13705352     iterations=     7 aa     -2.89300       -0.570900       -0.459690    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28905871     iterations=     7 aa     0.112021         2.44905       -0.831312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74828623     iterations=    10 aa    -0.210614         1.11979         1.48400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50644688     iterations=     7 aa     -1.08222         2.56987        0.693449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55643196     iterations=    11 aa    -0.475110        0.859277       -0.477242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74828623     iterations=    12 aa     0.464251        0.918393        0.305877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54105588     iterations=    10 aa      2.01390       -0.579508        0.366816    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28905871     iterations=    15 aa     -2.14775        0.885458        0.388180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74828623     iterations=    10 aa     0.969592        0.443458       -0.918646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74828623     iterations=     8 aa      1.25283       -0.780621        -2.61668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18525553     iterations=     9 aa     -2.22857        -1.54981        0.917193E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31511716     iterations=    12 aa    -0.168202        0.793854E-01   -0.441255    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28905871     iterations=    14 aa     -2.44563       -0.210290        0.838107    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28905871     iterations=    13 aa     0.339593       -0.803013       -0.752887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55643196     iterations=    12 aa     0.992317         1.03452        -2.71255    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28905871     iterations=    14 aa     0.976000        0.515200         2.31856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16795998     iterations=     8 aa    -0.218498        -1.22383        0.134745    
guidesymopt> BEST orientation guidesym value     -21.28905871     for aa     0.3395925499       -0.8030133840       -0.7528868833     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5253475     RMS=    0.7681899831E-02
guidesymcheck> mean and sd:         0.3771361978        0.3840227918 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.9119423237        1.9119423237       -3.0683873498
guidesymcheck> mean and sd:         0.3801756492        0.4011640714 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.8315673954        2.5136324828       -4.0365784105
      25        1.9791183995        2.7230532145       -3.3814952202
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8425 E=     -120.2229997926 steps=  134 RMS= 0.57287E-02                               t=      516.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8426 E=     -119.5026234267 steps=   84 RMS= 0.64901E-02                               t=      516.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8427 E=    -119.783011109470     steps=  174 RMS= 0.61172E-02 Markov E=    -120.525347487729     t=      516.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8428 E=    -119.845104299555     steps=  149 RMS= 0.78073E-02 Markov E=    -120.525347487729     t=      516.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8429 E=    -120.019021843312     steps=   99 RMS= 0.51799E-02 Markov E=    -120.525347487729     t=      516.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8430 E=    -119.593956073723     steps=   86 RMS= 0.71527E-02 Markov E=    -120.525347487729     t=      516.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8431 E=    -120.011631802426     steps=  112 RMS= 0.75060E-02 Markov E=    -120.525347487729     t=      516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8432 E=    -120.038544843807     steps=   80 RMS= 0.65959E-02 Markov E=    -120.525347487729     t=      516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8433 E=    -120.085385251726     steps=   58 RMS= 0.36703E-02 Markov E=    -120.525347487729     t=      516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8434 E=    -119.492202282861     steps=  123 RMS= 0.73508E-02 Markov E=    -120.525347487729     t=      516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8435 E=    -119.950724604859     steps=  103 RMS= 0.76412E-02 Markov E=    -120.525347487729     t=      516.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8436 E=    -119.458761912162     steps=  110 RMS= 0.79717E-02 Markov E=    -120.525347487729     t=      516.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8437 E=    -120.440751793382     steps=  113 RMS= 0.76936E-02 Markov E=    -120.525347487729     t=      516.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8438 E=    -119.844513786774     steps=  120 RMS= 0.75550E-02 Markov E=    -120.525347487729     t=      516.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8439 E=    -120.563399203384     steps=   80 RMS= 0.52113E-02 Markov E=    -120.525347487729     t=      516.8
guidesymopt> initial guidesym value for identity orientation=    -20.33350314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35785832    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71425353     iterations=    12 aa     0.334483         1.09333        -1.96418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82174587     iterations=    13 aa      1.21466       -0.797127        -2.50049    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86650613     iterations=    13 aa    -0.554050       -0.794633        0.545282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71425353     iterations=    17 aa      2.37350        0.426034         1.01820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59187883     iterations=    12 aa     0.853396         2.66202        0.211889    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86650613     iterations=    11 aa     -1.05988        0.371978        -1.82980    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86650613     iterations=    13 aa      1.63832         1.44844        0.653897E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42485606     iterations=    14 aa     0.667680       -0.711866        -2.82886    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59187883     iterations=    13 aa    -0.176314       -0.329309        0.465611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41606471     iterations=    14 aa     0.953976        -1.24839         1.14293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21062065     iterations=     9 aa    -0.415096         1.91238         2.11975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29362932     iterations=    12 aa     -1.10063        -2.18024       -0.168425    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45473303     iterations=     8 aa     0.786543         2.44851       -0.995939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86650613     iterations=    17 aa      1.04594         1.96392        0.464781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41606471     iterations=    10 aa    -0.206295        -1.44910       -0.135339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71425353     iterations=    13 aa     0.773441         1.06494        -2.53297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82174587     iterations=    19 aa    -0.757243        -1.98854        0.432194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41606471     iterations=    19 aa    -0.177928         1.67587        0.247030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18242170     iterations=     9 aa    -0.740074        -1.25929         1.85559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86650613     iterations=    13 aa      1.14360         1.89777        0.406605    
guidesymopt> BEST orientation guidesym value     -21.45473303     for aa     0.7865432444         2.448506109       -0.9959394023     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5633992     RMS=    0.5211318552E-02
guidesymcheck> mean and sd:         0.3773105091        0.4135926036 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.9162793488        1.9162793488       -3.1455416269
      26        2.1571478499        2.1571478499       -3.9963671265
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8440 E=     -119.7418176372 steps=   97 RMS= 0.72973E-02                               t=      516.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8441 E=     -119.9186577928 steps=   69 RMS= 0.58459E-02                               t=      516.9
guidesymcheck> mean and sd:         0.3359727739        0.3011754446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4127987626        1.9678986144       -3.3781180565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8442 E=    -119.743354422461     steps=   84 RMS= 0.64210E-02 Markov E=    -120.563399203384     t=      517.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8443 E=    -119.121439463359     steps=  130 RMS= 0.65191E-02 Markov E=    -120.563399203384     t=      517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8444 E=    -120.563813337898     steps=   74 RMS= 0.43777E-02 Markov E=    -120.563399203384     t=      517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8445 E=    -120.189925110708     steps=   85 RMS= 0.71359E-02 Markov E=    -120.563813337898     t=      517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8446 E=    -119.195466676928     steps=  135 RMS= 0.73713E-02 Markov E=    -120.563813337898     t=      517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8447 E=    -120.785438712085     steps=   66 RMS= 0.57157E-02 Markov E=    -120.563813337898     t=      517.3
guidesymopt> initial guidesym value for identity orientation=    -20.12167341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59915100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95345271     iterations=    11 aa     -1.01010         2.90338       -0.625729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49709129     iterations=    21 aa      2.27728       -0.737921        -1.03073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56225408     iterations=    10 aa    -0.190381         1.03302         1.97829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14102718     iterations=     9 aa     0.214250         2.47040       -0.764746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23395259     iterations=    29 aa     -1.48552       -0.483249        0.623959    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49709129     iterations=    13 aa      2.11164        0.636368       -0.405410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52508515     iterations=    19 aa      1.98782       -0.978319        0.365389    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14102718     iterations=    14 aa     -1.66602         1.63996        0.690412E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59915100     iterations=    11 aa     -1.34943       -0.587255         2.28374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20470303     iterations=     9 aa     0.739344        -1.51648        -1.52211    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14102718     iterations=     8 aa     0.226666       -0.799616       -0.845100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59915100     iterations=     8 aa      1.09583         1.10647        -2.47420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49709129     iterations=     8 aa      2.05228        0.778979       -0.327127    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14102718     iterations=    10 aa     -1.37994         1.88803       -0.921318E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57116900     iterations=    14 aa     0.862994        -2.22717         1.20208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08227750     iterations=     8 aa     0.875409         1.00041         2.10871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49709129     iterations=     9 aa      1.67134         1.39464        0.504169E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14102718     iterations=    11 aa     -1.84447         1.44617        0.180585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18280091     iterations=    11 aa      1.77891        -2.42398        0.109675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56225408     iterations=    14 aa     -1.52060         2.54442        -1.36567    
guidesymopt> BEST orientation guidesym value     -21.14102718     for aa     -1.844473539         1.446174447        0.1805847481     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7854387     RMS=    0.5715686190E-02
guidesymcheck> mean and sd:         0.4218017358        0.4138145056 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.9209147028        1.9209147028       -4.0256115453
      25        1.9399989885        1.9399989885       -3.1956021596
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8448 E=     -119.9120733621 steps=   66 RMS= 0.69632E-02                               t=      517.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8449 E=     -120.0367969217 steps=  133 RMS= 0.69461E-02                               t=      517.4
guidesymcheck> mean and sd:         0.3987181199        0.3928501134 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.8096737956        3.7305884984       -3.6182562903
       6        2.0706581972        3.2455596460       -3.5442632476
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8450 E=     -119.7235017092 steps=   55 RMS= 0.74070E-02                               t=      517.4
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8451 E=     -120.3502800524 steps=  128 RMS= 0.73431E-02                               t=      517.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8452 E=    -120.209157114829     steps=  114 RMS= 0.73553E-02 Markov E=    -120.785438712085     t=      517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8453 E=    -119.686668690248     steps=  106 RMS= 0.69181E-02 Markov E=    -120.785438712085     t=      517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8454 E=    -119.221405046197     steps=   78 RMS= 0.78607E-02 Markov E=    -120.785438712085     t=      517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8455 E=    -120.152313396011     steps=   70 RMS= 0.67954E-02 Markov E=    -120.785438712085     t=      517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8456 E=    -118.244798398284     steps=   82 RMS= 0.63525E-02 Markov E=    -120.785438712085     t=      517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8457 E=    -120.184693206760     steps=   88 RMS= 0.61418E-02 Markov E=    -120.785438712085     t=      517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8458 E=    -120.312054732928     steps=   97 RMS= 0.50273E-02 Markov E=    -120.785438712085     t=      517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8459 E=    -119.906635754308     steps=   91 RMS= 0.72510E-02 Markov E=    -120.785438712085     t=      517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8460 E=    -119.313281386616     steps=   67 RMS= 0.74788E-02 Markov E=    -120.785438712085     t=      518.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8461 E=    -120.469328542515     steps=  101 RMS= 0.74744E-02 Markov E=    -120.785438712085     t=      518.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8462 E=    -118.859383926131     steps=   92 RMS= 0.64636E-02 Markov E=    -120.785438712085     t=      518.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8463 E=    -120.094142949722     steps=  139 RMS= 0.58450E-02 Markov E=    -120.785438712085     t=      518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8464 E=    -120.790812998929     steps=   85 RMS= 0.77242E-02 Markov E=    -120.785438712085     t=      518.2
guidesymopt> initial guidesym value for identity orientation=    -20.08976315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62776000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04567634     iterations=    11 aa      1.40718       -0.868171         1.44334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02199996     iterations=    10 aa    -0.739283        0.811252         1.69858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96314135     iterations=     6 aa     0.189489        -1.63694        0.897175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02963042     iterations=     6 aa     0.882913E-01     1.47264       -0.302729E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12592250     iterations=     9 aa    -0.431996        0.299430        0.471845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32743460     iterations=    20 aa     0.913987       -0.585249         3.30403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53762812     iterations=    15 aa    -0.747104       -0.468576        0.245982    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62776000     iterations=    12 aa    -0.284247         1.11473       -0.719822    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62776000     iterations=    18 aa    -0.562252        -2.14586        -1.10059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08831544     iterations=    10 aa      1.95637        0.282948       -0.940688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58494862     iterations=    12 aa      1.13801        0.148628        -1.32555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12592250     iterations=    13 aa     -1.06120        -2.62535       -0.674694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45382833     iterations=    13 aa      2.18107        0.475818       -0.472569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88508534     iterations=     9 aa     -1.22268        -2.30906       -0.323970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17242859     iterations=     9 aa    -0.207570        0.105198       -0.187248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03451846     iterations=     9 aa    -0.728257        -1.35430        0.894302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45382833     iterations=     8 aa     0.526841        -1.17153         2.43971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45382833     iterations=    11 aa    -0.970852        0.838459        -2.43483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12592250     iterations=    12 aa      2.66649       -0.437489        0.455312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58494862     iterations=     9 aa     0.655706        0.825904        0.588493E-01
guidesymopt> BEST orientation guidesym value     -20.62776000     for aa    -0.5622521729        -2.145858959        -1.100586270     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7908130     RMS=    0.7724193774E-02
guidesymcheck> mean and sd:         0.4884893846        0.4009080524 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.3184198585        2.3184198585       -3.2425306232
guidesymcheck> mean and sd:         0.4930233154        0.4080055197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.4711582836        3.0627694955       -3.5470964991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8465 E=    -120.388229538807     steps=  119 RMS= 0.71017E-02 Markov E=    -120.790812998929     t=      518.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8466 E=    -120.790598000407     steps=   62 RMS= 0.71972E-02 Markov E=    -120.790812998929     t=      518.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8467 E=    -119.624697924057     steps=   67 RMS= 0.71115E-02 Markov E=    -120.790598000407     t=      518.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8468 E=    -120.309380485370     steps=   84 RMS= 0.68241E-02 Markov E=    -120.790598000407     t=      518.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8469 E=    -120.790806361257     steps=   49 RMS= 0.60981E-02 Markov E=    -120.790598000407     t=      518.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8470 E=    -119.467234186969     steps=   76 RMS= 0.51699E-02 Markov E=    -120.790806361257     t=      518.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8471 E=    -120.397851011092     steps=   60 RMS= 0.69340E-02 Markov E=    -120.790806361257     t=      518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8472 E=    -120.203832066937     steps=   65 RMS= 0.74650E-02 Markov E=    -120.790806361257     t=      518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8473 E=    -119.564599040906     steps=   68 RMS= 0.74320E-02 Markov E=    -120.790806361257     t=      518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8474 E=    -120.791772522635     steps=   56 RMS= 0.53558E-02 Markov E=    -120.790806361257     t=      518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8475 E=    -120.059381725664     steps=   67 RMS= 0.69030E-02 Markov E=    -120.791772522635     t=      518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8476 E=    -120.706072616722     steps=   80 RMS= 0.76990E-02 Markov E=    -120.791772522635     t=      518.8
guidesymopt> initial guidesym value for identity orientation=    -20.10579920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12196852    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23332603     iterations=    10 aa      2.05455        -2.16404        0.157564    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48967195     iterations=     9 aa    -0.765127        -1.98578        0.546204    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73770280     iterations=    10 aa     0.251059        -2.05881       -0.655127    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01827454     iterations=     7 aa     -2.34165        -1.44820         1.15743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02550550     iterations=     7 aa     -1.09880         1.15019        -1.81649    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60691561     iterations=    15 aa    -0.718982         2.60884         1.29366    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01827454     iterations=    10 aa     -2.32084        0.610758        0.548210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53711313     iterations=    19 aa      1.15245        -2.11434         1.32646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02550550     iterations=    13 aa     -1.25628       -0.427043        0.565553E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06979090     iterations=     9 aa    -0.716494        -1.42479        -1.93569    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08149276     iterations=    11 aa     -1.38381       -0.850001        -1.52206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73770280     iterations=    20 aa      2.27967        0.701462         1.42483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33622846     iterations=    15 aa     0.912879       -0.289401        -1.59803    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01827454     iterations=    12 aa     0.821924       -0.221595         1.04783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24426980     iterations=     8 aa    -0.197755       -0.287085         2.66835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33622846     iterations=     9 aa     0.900652       -0.440451        -1.86835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60691561     iterations=     8 aa      2.06552        -1.36685        -1.02078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24426980     iterations=    26 aa      2.88992        0.379954        0.180082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60691561     iterations=    26 aa    -0.839777       -0.331480       -0.105382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97126800     iterations=     8 aa    -0.335296E-01     1.82683        -2.46916    
guidesymopt> BEST orientation guidesym value     -21.01827454     for aa     -2.320835731        0.6107581627        0.5482095886     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7060726     RMS=    0.7698991884E-02
guidesymcheck> mean and sd:         0.4360018675        0.4353734841 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        2.1168697464        2.1168697464       -3.2706511490
      26        2.2038364332        2.2038364332       -3.9237744433
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8477 E=     -120.0068664618 steps=  127 RMS= 0.62804E-02                               t=      518.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8478 E=     -119.9635494875 steps=   68 RMS= 0.65363E-02                               t=      518.9
guidesymcheck> mean and sd:         0.4223239486        0.3930716483 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.8088919037        4.0127283368       -3.9119885203
       6        2.0439178774        3.4149680912       -3.2631568199
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8479 E=     -119.7240230753 steps=   64 RMS= 0.71037E-02                               t=      519.0
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8480 E=     -119.9360053655 steps=  103 RMS= 0.65170E-02                               t=      519.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8481 E=    -119.745068708115     steps=   62 RMS= 0.55867E-02 Markov E=    -120.706072616722     t=      519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8482 E=    -120.165745621957     steps=   77 RMS= 0.68208E-02 Markov E=    -120.706072616722     t=      519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8483 E=    -118.883506118189     steps=  111 RMS= 0.73470E-02 Markov E=    -120.706072616722     t=      519.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8484 E=    -120.813513449492     steps=   60 RMS= 0.77688E-02 Markov E=    -120.706072616722     t=      519.2
guidesymopt> initial guidesym value for identity orientation=    -20.12012917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84204997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26204220     iterations=    13 aa     -1.48492       -0.704448        -2.55000    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43117695     iterations=    14 aa     -2.29493        0.630829        0.547312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71878690     iterations=    10 aa     0.530034        0.918461        0.314265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15433481     iterations=    11 aa      1.41013        -2.36212       -0.742002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38391236     iterations=    11 aa     0.423791        -2.98283       -0.247028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18438420     iterations=     9 aa     -2.18782        0.236373         1.60431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29120213     iterations=     9 aa    -0.154769        -1.45004        -2.33870    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43117695     iterations=     8 aa     0.975449        0.378026         2.21025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18190324     iterations=     9 aa     0.312830        -1.34310       -0.917094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23618463     iterations=    10 aa     0.987514         1.38818         1.75561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22183580     iterations=    13 aa    -0.890184         1.50248        0.877629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36989903     iterations=     8 aa     0.724830         1.75230       -0.199129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84204997     iterations=    19 aa      1.02478         1.12005        -2.37342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55851841     iterations=    12 aa    -0.547840       -0.730406        0.924070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55851841     iterations=    15 aa    -0.688314         1.00845        -2.56369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29120213     iterations=    12 aa     0.381644        -1.18947        -1.64532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72145455     iterations=    17 aa    -0.208448        -2.38986        0.800136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38391236     iterations=    13 aa    -0.134782        0.156872       -0.744312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71878690     iterations=    25 aa     0.385918        -2.23159         1.00753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31619508     iterations=    15 aa      1.00184         1.18959         1.11966    
guidesymopt> BEST orientation guidesym value     -21.43117695     for aa     -2.294926286        0.6308285942        0.5473120431     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8135134     RMS=    0.7768839482E-02
guidesymcheck> mean and sd:         0.3888310422        0.3749973130 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9362574265        1.9362574265       -2.9520612991
guidesymcheck> mean and sd:         0.3660933166        0.3488792634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9156115804        3.2176876633       -3.3887396754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8485 E=    -120.815910989219     steps=   57 RMS= 0.73625E-02 Markov E=    -120.813513449492     t=      519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8486 E=    -119.556032667296     steps=   83 RMS= 0.72679E-02 Markov E=    -120.815910989219     t=      519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8487 E=    -120.747253248015     steps=   54 RMS= 0.68190E-02 Markov E=    -120.815910989219     t=      519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8488 E=    -120.818678914647     steps=   55 RMS= 0.44134E-02 Markov E=    -120.815910989219     t=      519.4
guidesymopt> initial guidesym value for identity orientation=    -20.10675838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71972230    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64145968     iterations=    11 aa      1.53627        -1.35022        0.181619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27130459     iterations=    14 aa    -0.176245        0.192929       -0.306183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27130459     iterations=    12 aa    -0.386999E-01    0.284299        -1.50852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27130459     iterations=    17 aa    -0.292297       -0.137387         2.21681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52519356     iterations=    11 aa     -1.04985       -0.157741        -1.10349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52519356     iterations=    29 aa     0.869375         1.99557        0.469851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36682906     iterations=    11 aa    -0.334014        -2.06789         1.77137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59470815     iterations=     7 aa     -1.32796        -1.86079        0.229477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52519356     iterations=    14 aa     0.821217         2.02104        0.498090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33937171     iterations=    13 aa      1.16326       -0.418210         3.09959    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71972230     iterations=    14 aa     0.879819        -1.95710       -0.641910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52519356     iterations=    13 aa      1.59166         1.42952       -0.271426E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36933482     iterations=    11 aa     -1.93001         1.48207        0.594039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59470815     iterations=    14 aa     0.553014        0.670467        0.279126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52519356     iterations=    11 aa      2.12344        -1.49721        -1.39450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31305625     iterations=     9 aa    -0.805824       -0.683468E-01     2.28150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36682906     iterations=    15 aa     0.630321         1.57698         1.66051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52519356     iterations=    13 aa      1.46538        -2.58960        -1.58332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27130459     iterations=    11 aa      2.81792       -0.690847        0.160430    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71972230     iterations=    15 aa    -0.551094        0.943383       -0.772493    
guidesymopt> BEST orientation guidesym value     -20.71972230     for aa     0.8798190113        -1.957096496       -0.6419102188     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8186789     RMS=    0.4413357303E-02
guidesymcheck> mean and sd:         0.5292930661        0.5002661770 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        2.2997238696        2.2997238696       -3.8211786064
       6        2.7049317642        2.7049317642       -3.4782273904
guidesymcheck> suggest replacing atom        6 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8489 E=     -119.9245338051 steps=  133 RMS= 0.73278E-02                               t=      519.5
guidesymcheck> suggest replacing atom       29 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8490 E=     -119.2664670655 steps=   63 RMS= 0.62041E-02                               t=      519.5
guidesymcheck> mean and sd:         0.4824319775        0.3418574044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.6548690086        1.9834542856       -3.1023551554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8491 E=    -119.072147575640     steps=  152 RMS= 0.60007E-02 Markov E=    -120.818678914647     t=      519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8492 E=    -120.165753030973     steps=   78 RMS= 0.79970E-02 Markov E=    -120.818678914647     t=      519.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8493 E=    -119.797435956465     steps=  111 RMS= 0.78410E-02 Markov E=    -120.818678914647     t=      519.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8494 E=    -119.185544818938     steps=  101 RMS= 0.70423E-02 Markov E=    -120.818678914647     t=      519.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8495 E=    -120.402140286195     steps=   77 RMS= 0.71166E-02 Markov E=    -120.818678914647     t=      519.9
guidesymopt> initial guidesym value for identity orientation=    -20.39290860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03031744    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11401468     iterations=    13 aa    -0.582245       -0.957940        -2.40285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39500524     iterations=    13 aa      1.45284       -0.120362         2.13570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71177794     iterations=    13 aa     -2.17575         1.49262        -1.46702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71177794     iterations=    18 aa     -2.28791        0.342004E-02   -0.959302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25712152     iterations=    17 aa     0.901560       -0.279907       -0.610041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41358477     iterations=    16 aa    -0.245735E-01   -0.693885E-01    -1.88090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75319661     iterations=    13 aa     -1.77278        -2.12594        -1.58113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27960209     iterations=    12 aa     0.407026       -0.276856        -2.19368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57796334     iterations=     9 aa     -1.55582        0.972601        -1.00335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75319661     iterations=    16 aa     -1.13989       -0.470665         1.85999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03031744     iterations=    18 aa     -1.15108        0.541968        -2.44317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15431759     iterations=    10 aa      1.87400        0.878007        0.593863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39678250     iterations=    14 aa     -1.31892        0.350369         1.24156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40053300     iterations=    11 aa     -1.89804        0.254141         1.04460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71177794     iterations=    22 aa     -2.33096        0.405715        -1.12717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03031744     iterations=    27 aa     0.699812         2.11358        0.375132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03031744     iterations=     8 aa     0.547574         2.17073        0.454167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03031744     iterations=    20 aa     -1.11532        0.162232        -1.93111    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11401468     iterations=    11 aa    -0.733529         2.21994       -0.444295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66896324     iterations=    14 aa      1.56182        -2.02225        -1.51377    
guidesymopt> BEST orientation guidesym value     -21.11401468     for aa    -0.5822447354       -0.9579401936        -2.402847877     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4021403     RMS=    0.7116616027E-02
guidesymcheck> mean and sd:         0.4248483924        0.3603485732 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6890949472        1.6890949472       -3.8325831106
guidesymcheck> mean and sd:         0.4175811392        0.3534684772 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5096276037        2.0716034887       -4.0074597629
       4        1.7387724957        3.2297705704       -3.1380868253
guidesymcheck> suggest replacing atom        4 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8496 E=     -119.2118075483 steps=  104 RMS= 0.62146E-02                               t=      520.0
guidesymcheck> suggest replacing atom       26 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8497 E=     -118.2446190015 steps=   64 RMS= 0.70493E-02                               t=      520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8498 E=    -119.532803524236     steps=   81 RMS= 0.77182E-02 Markov E=    -120.402140286195     t=      520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8499 E=    -119.325891382913     steps=   82 RMS= 0.70709E-02 Markov E=    -120.402140286195     t=      520.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8500 E=    -120.343161430988     steps=   89 RMS= 0.62746E-02 Markov E=    -120.402140286195     t=      520.1
guidesymopt> initial guidesym value for identity orientation=    -20.72291938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03338176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70581384     iterations=     6 aa     -2.12089        0.232973       -0.474309    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33208355     iterations=    11 aa     0.279965       -0.845636       -0.794449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99277946     iterations=    16 aa     -2.22123       -0.479823       -0.788854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40198026     iterations=     8 aa      1.96215        -1.25983        -1.78969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90843338     iterations=     9 aa    -0.427797        -1.25833       -0.682716    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46748506     iterations=     4 aa    -0.677732        -2.39421       -0.123291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03338176     iterations=    13 aa     -1.66809        -1.89574        -1.39859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59592413     iterations=     8 aa     0.921811E-01    0.524554         1.31567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90843338     iterations=     7 aa     0.305588        -1.26688        0.280571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40198026     iterations=     5 aa    -0.740469E-01    -1.41477         1.14991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53262359     iterations=     9 aa     -2.09693        0.739273        -1.83334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03338176     iterations=    18 aa    -0.345821        0.992548       -0.463235    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33208355     iterations=    19 aa     0.896438       -0.198978         1.13523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53847185     iterations=     8 aa      1.54992        -1.37802         1.16477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86348198     iterations=     7 aa      1.17534        -1.36934        -1.14075    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33208355     iterations=    14 aa     -2.40237        0.146405        0.770504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35953564     iterations=    11 aa      1.82806        0.147422E-02    -1.00314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48155474     iterations=    18 aa    -0.464367        -1.23948         2.34491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51356107     iterations=     9 aa      1.27221         1.25482        -2.00395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67462957     iterations=     6 aa     -1.73292        -1.17817        -2.50888    
guidesymopt> BEST orientation guidesym value     -21.33208355     for aa     0.2799653006       -0.8456358100       -0.7944486019     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3431614     RMS=    0.6274624869E-02
guidesymcheck> mean and sd:         0.4091743825        0.3392029454 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5951821382        1.5951821382       -2.9025729722
       6        1.6418766636        1.6418766636       -3.8701910962
guidesymcheck> suggest replacing atom        6 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8501 E=     -118.3254393736 steps=   74 RMS= 0.72056E-02                               t=      520.2
guidesymcheck> suggest replacing atom       62 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8502 E=     -119.5470467041 steps=  146 RMS= 0.41583E-02                               t=      520.3
guidesymcheck> mean and sd:         0.4306300913        0.3733941319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9087479277        3.5506245913       -3.5643178901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8503 E=    -119.239237563634     steps=   80 RMS= 0.77953E-02 Markov E=    -120.343161430988     t=      520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8504 E=    -119.871932401665     steps=  131 RMS= 0.57903E-02 Markov E=    -120.343161430988     t=      520.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8505 E=    -119.358215162023     steps=   83 RMS= 0.68507E-02 Markov E=    -120.343161430988     t=      520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8506 E=    -120.463484128617     steps=   59 RMS= 0.71648E-02 Markov E=    -120.343161430988     t=      520.5
guidesymopt> initial guidesym value for identity orientation=    -20.65125796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89843470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54315511     iterations=    10 aa      1.20450        0.626137        0.516224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66976582     iterations=    10 aa    -0.169677         1.27025         1.07626    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15972029     iterations=    13 aa     0.832998       -0.320095        0.863447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51172686     iterations=    16 aa     -1.90964        -1.79307       -0.553634E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74163905     iterations=    13 aa      2.52566       -0.826362       -0.839117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50448094     iterations=    15 aa     -1.07206         2.31840        0.729419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74163905     iterations=     8 aa     0.289632E-01   -0.802055         1.69616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48689581     iterations=    11 aa     0.418160        -1.86665        0.364231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82263906     iterations=    14 aa     -1.42097        0.630599       -0.558177    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15972029     iterations=    14 aa     0.997126        0.153916         1.82255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66976582     iterations=    11 aa      1.07086        -1.89466         1.26648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44553293     iterations=     8 aa      1.47451        -1.03603       -0.123484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50911650     iterations=    15 aa      2.06770       -0.960484         2.21200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67806216     iterations=     7 aa      1.65205        -1.98109        -1.34171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44932671     iterations=     9 aa    -0.887201        -3.20298       -0.361239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82263906     iterations=    13 aa     -1.51396        0.217282       -0.121400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50448094     iterations=    17 aa     0.448623       -0.726593         1.81616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72880517     iterations=    10 aa      2.53455        0.425805E-01    -1.91289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49162452     iterations=    10 aa     0.131364E-01     1.40244        -2.58578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48219917     iterations=     7 aa    -0.847004E-01    0.530715        0.318912    
guidesymopt> BEST orientation guidesym value     -21.15972029     for aa     0.9971261929        0.1539164674         1.822546359     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4634841     RMS=    0.7164774452E-02
guidesymcheck> mean and sd:         0.4532977736        0.4219244961 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.7266667234        1.7266667234       -3.8619613298
      29        2.6587498440        2.6587498440       -3.7626004525
guidesymcheck> suggest replacing atom       29 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8507 E=     -120.5721601511 steps=   48 RMS= 0.74715E-02                               t=      520.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8508 E=     -119.4946952717 steps=   38 RMS= 0.71117E-02                               t=      520.6
guidesymcheck> mean and sd:         0.4594169283        0.3816715500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9655797233        3.6922464466       -3.2129593089
guidesymcheck> new minimum improves the energy from     -120.4634841     to     -120.5721602    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8509 E=    -119.620429888054     steps=   76 RMS= 0.62602E-02 Markov E=    -120.572160151115     t=      520.6
guidesymopt> initial guidesym value for identity orientation=    -20.64016684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90177980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95539619     iterations=    14 aa     -2.11973         1.28254        -1.33477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80324434     iterations=    10 aa     -1.16829        -1.26052         1.39327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67556591     iterations=    13 aa     -1.94274        0.970271         1.10791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95539619     iterations=    20 aa    -0.817366        -1.99978        0.581364    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95539619     iterations=    14 aa     0.323771         1.04314         1.04648    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46817511     iterations=     9 aa      1.06923        -2.39737        0.299260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49474011     iterations=    11 aa      1.59568        -1.49164        -1.31786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90177980     iterations=     8 aa     0.118199        0.658672E-01    -2.14968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90177980     iterations=     8 aa    -0.187275E-01    0.109546        0.310831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68054514     iterations=     6 aa    -0.606858        -1.20666       -0.878371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21417617     iterations=     8 aa    -0.414309        0.746847        -1.80283    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05155667     iterations=    15 aa     -1.35658        -2.14285        -1.15507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46536883     iterations=     7 aa     -1.96393       -0.288737         1.41685    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18174978     iterations=    19 aa     0.425509       -0.738968       -0.423974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43498503     iterations=     9 aa     0.759276         1.79373         2.30156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44831240     iterations=     8 aa     -1.79246        0.634071        -2.73770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41483589     iterations=     9 aa      2.45106        0.961105        0.238595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50977976     iterations=    15 aa    -0.218810        -1.88507       -0.114262    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18174978     iterations=    12 aa     0.368344         2.44766       -0.870949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43498503     iterations=     6 aa      1.28522       -0.562999       -0.158126    
guidesymopt> BEST orientation guidesym value     -21.18174978     for aa     0.4255086045       -0.7389682115       -0.4239737058     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5721602     RMS=    0.6260213693E-02
guidesymcheck> mean and sd:         0.4489835407        0.4083247446 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.9069921304        1.9069921304       -3.8776813890
      29        2.3382652841        2.3382652841       -3.7970444046
guidesymcheck> suggest replacing atom       29 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8510 E=     -120.5721439721 steps=   29 RMS= 0.79541E-02                               t=      520.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8511 E=     -119.4953646504 steps=   41 RMS= 0.48982E-02                               t=      520.7
guidesymcheck> mean and sd:         0.4613274976        0.3892367261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9149218589        3.8219139894       -3.2094143661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8512 E=    -118.986224591818     steps=  215 RMS= 0.62456E-02 Markov E=    -120.572160151115     t=      520.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8513 E=    -120.385859555243     steps=  101 RMS= 0.58529E-02 Markov E=    -120.572160151115     t=      520.9
guidesymopt> initial guidesym value for identity orientation=    -20.58111618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83933003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09002845     iterations=    18 aa      2.30491       -0.512545        0.760903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65062300     iterations=    12 aa     0.672378        -1.18174        0.796998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53439844     iterations=    10 aa     0.539048        0.338061        -1.89690    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71157652     iterations=    10 aa    -0.628743E-01    0.100167         1.23701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54542840     iterations=     8 aa     0.844978       -0.514811       -0.998804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03119403     iterations=     7 aa     0.373276        -1.08854         1.87894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81441876     iterations=    16 aa     0.454271E-01    -2.31641        0.838050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44168110     iterations=     6 aa     -1.01212        0.872365       -0.342542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52793731     iterations=     9 aa    -0.201058        0.636962        0.864953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35159291     iterations=     6 aa      1.62177        -1.02567         2.11157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85466077     iterations=    18 aa    -0.704817         1.23372         2.38839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47963245     iterations=    10 aa     0.151924         2.24345         1.55754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58619524     iterations=     6 aa      2.73051       -0.200682       -0.998336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65062300     iterations=    13 aa     -1.34945         1.40368        0.991091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53439844     iterations=     5 aa     -2.99842       -0.600909E-01   -0.831902    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09002845     iterations=    11 aa    -0.919148        0.286008         1.19999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58619524     iterations=    16 aa    -0.605849         2.41838        0.572690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47594668     iterations=    10 aa     -2.43846       -0.132196E-01    -1.76029    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44168110     iterations=    11 aa     -1.24577        0.472701        0.248785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61459904     iterations=    12 aa      1.00047        0.364896        0.732850E-01
guidesymopt> BEST orientation guidesym value     -21.09002845     for aa      2.304909018       -0.5125446535        0.7609032894     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3858596     RMS=    0.5852866044E-02
guidesymcheck> mean and sd:         0.5022962946        0.4622285562 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        2.1575455536        2.1575455536       -3.8411766505
      29        2.2150202878        2.2150202878       -3.8293555827
guidesymcheck> suggest replacing atom       29 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8514 E=     -119.2768809391 steps=   56 RMS= 0.71974E-02                               t=      520.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8515 E=     -119.4096897316 steps=   83 RMS= 0.65117E-02                               t=      521.0
guidesymcheck> mean and sd:         0.4778532710        0.3888411430 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8516 E=    -119.242451370023     steps=  114 RMS= 0.72360E-02 Markov E=    -120.385859555243     t=      521.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8517 E=    -119.684548082080     steps=   64 RMS= 0.74881E-02 Markov E=    -120.385859555243     t=      521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8518 E=    -120.400253460892     steps=  117 RMS= 0.50895E-02 Markov E=    -120.385859555243     t=      521.1
guidesymopt> initial guidesym value for identity orientation=    -20.58187219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06902733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84597090     iterations=    16 aa      1.12052       -0.271105        -2.18026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84597090     iterations=    17 aa     0.192710        0.917904        0.758126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38363693     iterations=     8 aa    -0.319785        -1.43882        0.620802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38363693     iterations=     9 aa      1.02483         1.35400       -0.735593E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68736013     iterations=    20 aa     -2.47116         1.94353       -0.124990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75331332     iterations=    11 aa     -2.21973       -0.481804        0.940965    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06902733     iterations=    15 aa    -0.368499       -0.900327        0.550948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86359034     iterations=    13 aa     0.619933        0.947704        -2.15936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84597090     iterations=    13 aa     0.285528        0.881696        0.561370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39350968     iterations=    11 aa     0.588055         1.50916         1.65363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39350968     iterations=     9 aa      1.38637        0.130259       -0.142467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75331332     iterations=    11 aa     0.575669       -0.881523       -0.697079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75331332     iterations=    11 aa     0.466099       -0.965320       -0.929498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66657724     iterations=     8 aa    -0.451182         2.18048       -0.644068    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06902733     iterations=    11 aa    -0.505173       -0.818715        0.248320    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84597090     iterations=    19 aa     0.339323        0.857015        0.442995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68736013     iterations=     7 aa      1.08211        -2.89917        0.101234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75331332     iterations=    15 aa     -2.14051        0.307383        0.549315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84597090     iterations=     8 aa     0.238963        0.900831        0.661219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84597090     iterations=    21 aa     0.664604        0.634581       -0.358774    
guidesymopt> BEST orientation guidesym value     -21.06902733     for aa     0.2274117584         2.249368074        0.6511243846     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4002535     RMS=    0.5089450904E-02
guidesymcheck> mean and sd:         0.4436075692        0.3605030574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.9148104819        1.9148104819       -2.7746896500
guidesymcheck> mean and sd:         0.4381471699        0.3303765320 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8519 E=    -119.919217949646     steps=  179 RMS= 0.61398E-02 Markov E=    -120.400253460892     t=      521.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8520 E=    -119.628681595702     steps=  118 RMS= 0.56805E-02 Markov E=    -120.400253460892     t=      521.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8521 E=    -119.265986446806     steps=   85 RMS= 0.77432E-02 Markov E=    -120.400253460892     t=      521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8522 E=    -119.482582376630     steps=  188 RMS= 0.79153E-02 Markov E=    -120.400253460892     t=      521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8523 E=    -120.403672105082     steps=   82 RMS= 0.76751E-02 Markov E=    -120.400253460892     t=      521.5
guidesymopt> initial guidesym value for identity orientation=    -20.53452663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50031863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17445908     iterations=    15 aa     -1.43127        -1.70984       -0.141406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17445908     iterations=    15 aa     -1.72075        -1.44470       -0.331884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60435572     iterations=    13 aa    -0.632174        0.598752        -2.94870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76399090     iterations=    12 aa     -1.63582         1.32720       -0.595694E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17445908     iterations=    10 aa      1.16288       -0.410392        -2.43805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54123718     iterations=    14 aa     0.178665         1.80261         2.06690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85748289     iterations=    14 aa     -1.88904         1.20185         1.37216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17445908     iterations=    10 aa    -0.617009E-01    0.973316         1.16818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47562022     iterations=    15 aa      1.52873       -0.870535        -1.08344    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.50031863     iterations=    15 aa      1.40045         1.67036        0.400660E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85748289     iterations=    14 aa      2.47843        0.652186E-01    -1.68854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61161600     iterations=     8 aa     0.122407       -0.826591E-01    -3.10262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68143693     iterations=    11 aa    -0.997089         2.50148         1.47082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83837076     iterations=    14 aa     0.693832        -2.18130       -0.612764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83837076     iterations=    28 aa    -0.893198        -1.09112         2.82767    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50031863     iterations=    19 aa     -1.86170         1.95510         1.40034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76399090     iterations=    26 aa    -0.975086        -1.24694        -2.77724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61762281     iterations=    14 aa    -0.464717       -0.635697        0.787715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17445908     iterations=     7 aa    -0.610539        0.951599         2.08369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17445908     iterations=     5 aa      1.11885       -0.146576        -2.07469    
guidesymopt> BEST orientation guidesym value     -21.50031863     for aa     -1.861704139         1.955095596         1.400338404     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4036721     RMS=    0.7675067121E-02
guidesymcheck> mean and sd:         0.4018511097        0.3492015330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8202312813        1.8202312813       -2.8320082737
guidesymcheck> mean and sd:         0.3995205382        0.3580457818 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.7026294933        1.8243205958       -2.9814360529
      16        1.8295769594        2.2749537544       -3.3103848946
guidesymcheck> suggest replacing atom       16 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8524 E=     -119.4698133585 steps=   55 RMS= 0.74177E-02                               t=      521.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8525 E=     -120.3497980975 steps=  111 RMS= 0.75815E-02                               t=      521.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8526 E=    -119.444150839056     steps=   85 RMS= 0.67567E-02 Markov E=    -120.403672105082     t=      521.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8527 E=    -119.399457432037     steps=   92 RMS= 0.68681E-02 Markov E=    -120.403672105082     t=      521.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8528 E=    -120.218852245474     steps=   71 RMS= 0.75739E-02 Markov E=    -120.403672105082     t=      521.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8529 E=    -119.959187638593     steps=   87 RMS= 0.57102E-02 Markov E=    -120.403672105082     t=      521.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8530 E=    -119.192274804497     steps=   82 RMS= 0.76290E-02 Markov E=    -120.403672105082     t=      521.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8531 E=    -119.474981457050     steps=  130 RMS= 0.75200E-02 Markov E=    -120.403672105082     t=      522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8532 E=    -120.030007854565     steps=   84 RMS= 0.75152E-02 Markov E=    -120.403672105082     t=      522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8533 E=    -120.404581630023     steps=   56 RMS= 0.70069E-02 Markov E=    -120.403672105082     t=      522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8534 E=    -118.683982948936     steps=   98 RMS= 0.66762E-02 Markov E=    -120.404581630023     t=      522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8535 E=    -120.404252146615     steps=   79 RMS= 0.75480E-02 Markov E=    -120.404581630023     t=      522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8536 E=    -119.923504023620     steps=   72 RMS= 0.66929E-02 Markov E=    -120.404252146615     t=      522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8537 E=    -120.166357621400     steps=  137 RMS= 0.73808E-02 Markov E=    -120.404252146615     t=      522.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8538 E=    -120.613484011223     steps=  122 RMS= 0.70645E-02 Markov E=    -120.404252146615     t=      522.4
guidesymopt> initial guidesym value for identity orientation=    -20.32849898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51047830    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03448296     iterations=    10 aa     0.536828E-01    -1.02829         1.34627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80233150     iterations=    14 aa      2.04588       -0.626219        0.751646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61653770     iterations=    12 aa     0.377019E-01    -1.14472        0.350073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47109368     iterations=    13 aa      1.64696         2.82227       -0.342506E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11463704     iterations=     9 aa     -2.06125       -0.609088       -0.582493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84649645     iterations=    16 aa    -0.776763       -0.916040        -2.65385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80233150     iterations=    11 aa     -1.84810        -1.80863        -1.55867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33768710     iterations=     9 aa      1.08641       -0.496036         1.42855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28324667     iterations=     8 aa    -0.200089E-01    -1.57205        -2.48458    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11463704     iterations=    10 aa     -2.08929       -0.538758       -0.622822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16121614     iterations=     7 aa     -1.24467        -1.51333        -2.24813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37320694     iterations=    10 aa    -0.182802        0.148788        -2.73268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00984480     iterations=     8 aa     -1.83650        -1.24054       -0.395364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52226225     iterations=    16 aa    -0.453511        -3.16376       -0.882674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47109368     iterations=     6 aa    -0.136294        0.117040         2.80712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92391342     iterations=    20 aa     0.138991         2.55567        0.892404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32596162     iterations=    11 aa     0.839656E-01    -1.31167       -0.215688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37320694     iterations=     7 aa     -1.65315         2.63347        0.260723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00984480     iterations=    13 aa     0.758254        0.597196       -0.515844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28324667     iterations=    12 aa      1.07840        0.458966        0.949590    
guidesymopt> BEST orientation guidesym value     -21.11463704     for aa     -2.089290891       -0.5387583774       -0.6228219161     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6134840     RMS=    0.7064496285E-02
guidesymcheck> mean and sd:         0.4339357211        0.3174276171 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4544367583        0.3518640665 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8539 E=    -120.767968450490     steps=   90 RMS= 0.78255E-02 Markov E=    -120.613484011223     t=      522.4
guidesymopt> initial guidesym value for identity orientation=    -20.34295843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90846931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71375119     iterations=    13 aa      1.62847        -1.42266        0.236825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82411726     iterations=    17 aa    -0.828110        0.295281        -1.63333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82411726     iterations=    10 aa    -0.248855       -0.815593         1.42082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72054013     iterations=    11 aa     -2.50762       -0.409840        0.932959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59722651     iterations=     8 aa      1.48975        -1.25172        0.975561    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11829514     iterations=     7 aa    -0.353063        -2.15824        0.750254    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11829514     iterations=    20 aa     0.344235         1.02978        0.858150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90846931     iterations=     8 aa      2.34753        -1.26245        -1.35489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26202475     iterations=    16 aa     -1.49248        0.630773        -1.04317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24097609     iterations=    23 aa     -1.68038        0.599948        0.106890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32383543     iterations=    15 aa      1.57743       -0.757147       -0.565710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35049903     iterations=     8 aa    -0.487548E-01    0.617883         1.51751    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11829514     iterations=    14 aa     -2.11264       -0.470092       -0.659058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82411726     iterations=    15 aa     0.254942        -1.00060         2.42584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24097609     iterations=    14 aa    -0.136460         2.06923        -1.48291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75712829     iterations=    11 aa      2.16791       -0.267081        0.942104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35049903     iterations=     8 aa     -2.66402         1.03316       -0.776668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56666970     iterations=     9 aa     -1.58952        -2.50401       -0.340754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81952554     iterations=    15 aa    -0.434613       -0.582587        0.595696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25947162     iterations=    10 aa    -0.188313         2.04669       -0.323599    
guidesymopt> BEST orientation guidesym value     -21.11829514     for aa     -2.112635032       -0.4700924122       -0.6590581383     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7679685     RMS=    0.7825486757E-02
guidesymcheck> mean and sd:         0.4512036113        0.3609562981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7152952523        1.7152952523       -3.3269675219
guidesymcheck> mean and sd:         0.4497061936        0.3536758145 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8540 E=    -120.306698790053     steps=   80 RMS= 0.56444E-02 Markov E=    -120.767968450490     t=      522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8541 E=    -119.884265322661     steps=  105 RMS= 0.72465E-02 Markov E=    -120.767968450490     t=      522.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8542 E=    -120.575964003070     steps=   98 RMS= 0.79789E-02 Markov E=    -120.767968450490     t=      522.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8543 E=    -119.168333551717     steps=  122 RMS= 0.62548E-02 Markov E=    -120.767968450490     t=      522.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8544 E=    -119.642888638538     steps=  137 RMS= 0.73022E-02 Markov E=    -120.767968450490     t=      522.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8545 E=    -120.738718804664     steps=   60 RMS= 0.65698E-02 Markov E=    -120.767968450490     t=      522.8
guidesymopt> initial guidesym value for identity orientation=    -20.38740091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96712859    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71647101     iterations=    10 aa    -0.146165         1.52594         1.90093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00224458     iterations=    10 aa     -1.37867        -1.70769       -0.646714E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15898137     iterations=    13 aa    -0.122681E-01    -2.24509        0.922605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88385407     iterations=     8 aa      2.38588       -0.774182       -0.766158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77857520     iterations=    13 aa     0.975639        0.479322         2.40085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28325943     iterations=    22 aa     0.516080         2.21686        -1.80092    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15898137     iterations=    12 aa      1.18592       -0.219084        -1.70758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35409012     iterations=    11 aa     0.660029         1.20617         2.09542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42087252     iterations=    14 aa      2.05899        -1.11680        -2.30895    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54085481     iterations=    10 aa     0.375885         1.45563         1.90491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60925918     iterations=     8 aa     -1.13167        0.807410E-01   -0.599860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39243339     iterations=     8 aa    -0.875215        -1.45229         1.72904    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15898137     iterations=    10 aa     -1.00667        -1.86338        0.365977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82062201     iterations=    15 aa    -0.807092        0.739973        0.297217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96712859     iterations=    13 aa      1.65832         1.44523       -0.214093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77857520     iterations=    17 aa     -1.96428         1.26307        0.267474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77857520     iterations=    16 aa    -0.181760       -0.927387        -1.73511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41450776     iterations=    14 aa    -0.378810        0.668129        0.531836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73634930     iterations=    22 aa     -2.00420        0.779738        0.454240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82062201     iterations=    16 aa    -0.900659        -2.14284        -1.23072    
guidesymopt> BEST orientation guidesym value     -21.15898137     for aa     -1.006666464        -1.863377503        0.3659771736     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7387188     RMS=    0.6569766919E-02
guidesymcheck> mean and sd:         0.4533565029        0.3544027869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7071441013        1.7071441013       -3.3140571813
guidesymcheck> mean and sd:         0.4514629564        0.3488966637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8546 E=    -119.743250532846     steps=  103 RMS= 0.77586E-02 Markov E=    -120.738718804664     t=      522.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8547 E=    -120.405639730249     steps=   92 RMS= 0.78706E-02 Markov E=    -120.738718804664     t=      523.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8548 E=    -119.881531421578     steps=  137 RMS= 0.71325E-02 Markov E=    -120.738718804664     t=      523.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8549 E=    -120.768981012878     steps=   81 RMS= 0.78936E-02 Markov E=    -120.738718804664     t=      523.1
guidesymopt> initial guidesym value for identity orientation=    -20.42264235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95011383    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95011383     iterations=     9 aa      2.37721        -1.08479        -1.32803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79239184     iterations=    14 aa     0.675390         1.00745        -2.31786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79239184     iterations=    10 aa      1.06729        -1.94745       -0.203565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54196384     iterations=     8 aa      1.22079       -0.354978       -0.875419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49516041     iterations=    14 aa     0.835634         2.08439         1.07000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79239184     iterations=    12 aa      1.94061        -1.12343        0.396134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51872776     iterations=     8 aa      1.34792        -1.36939        0.881163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32544375     iterations=    14 aa     -1.54588        -1.65497         1.12103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94704342     iterations=     8 aa     0.616472        0.825856        0.301720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79239184     iterations=    16 aa     -1.08975       -0.885129         2.80385    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95011383     iterations=    11 aa     0.757549         2.06625        0.345670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65739391     iterations=    11 aa    -0.917142         2.15254       -0.355350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52734900     iterations=    18 aa    -0.327194       -0.376848         1.52035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71730771     iterations=     8 aa    -0.595636        0.904004       -0.162791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32711013     iterations=     7 aa     -2.00613         1.54590        0.780591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33165801     iterations=    17 aa      2.47578       -0.144700         1.47035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49516041     iterations=    22 aa      1.34941         1.65434        0.731586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85707368     iterations=     8 aa     0.899256        -2.25532         1.03148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60182862     iterations=    11 aa     0.393759        -1.13684        0.877939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60182862     iterations=    16 aa     -2.25538        0.932026         1.55539    
guidesymopt> BEST orientation guidesym value     -20.95011383     for aa      2.377205224        -1.084786568        -1.328031907     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7689810     RMS=    0.7893565132E-02
guidesymcheck> mean and sd:         0.4542669804        0.3330383202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7586805295        1.7586805295       -3.4556881990
guidesymcheck> mean and sd:         0.4542165260        0.3325944618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7761437939        2.0995518085       -3.1254838019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8550 E=    -120.339982995072     steps=   86 RMS= 0.71345E-02 Markov E=    -120.768981012878     t=      523.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8551 E=    -120.182694381071     steps=  122 RMS= 0.66042E-02 Markov E=    -120.768981012878     t=      523.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8552 E=    -119.993321570855     steps=  175 RMS= 0.79134E-02 Markov E=    -120.768981012878     t=      523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8553 E=    -119.543093484339     steps=  148 RMS= 0.60655E-02 Markov E=    -120.768981012878     t=      523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8554 E=    -120.734826435061     steps=   63 RMS= 0.78863E-02 Markov E=    -120.768981012878     t=      523.5
guidesymopt> initial guidesym value for identity orientation=    -20.46437608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16564608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82686988     iterations=     9 aa    -0.316048       -0.976835         1.42452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65172284     iterations=    15 aa      1.02128        0.989670         2.31552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38202755     iterations=     8 aa      1.03325        -1.81498         1.51493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91401838     iterations=    10 aa     0.212277         1.02616        -1.65102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83993047     iterations=    18 aa      1.17550        0.265415         1.78171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97590893     iterations=     8 aa    -0.435399E-01     1.02110         1.28178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68577649     iterations=    10 aa      2.62905        0.412314        0.717535E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33046991     iterations=     6 aa      1.15498       -0.487982E-01     2.77080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55097110     iterations=     9 aa      1.36298        -1.34260        0.893214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86556369     iterations=    13 aa     0.150086         1.17664         1.73259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55097110     iterations=     7 aa     -1.28479        0.753370         1.48320    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16564608     iterations=     7 aa     0.499412        -1.07425         2.02215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33046991     iterations=     8 aa    -0.427940       -0.712876        -1.08501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86556369     iterations=    11 aa     -2.06215       -0.530894       -0.271443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55773934     iterations=    13 aa    -0.247735E-01    0.963959E-01     1.52426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97590893     iterations=     7 aa    -0.848208        -2.04140        0.291723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82686988     iterations=     8 aa    -0.800899        0.994144        -2.48661    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16564608     iterations=    22 aa    -0.530439         2.30422        0.980596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74432361     iterations=     8 aa      1.94215         2.03766        -1.22442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45019720     iterations=    12 aa     0.998368        -2.15501        -1.69348    
guidesymopt> BEST orientation guidesym value     -21.16564608     for aa     0.4994124603        -1.074246217         2.022153913     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7348264     RMS=    0.7886342592E-02
guidesymcheck> mean and sd:         0.4435427083        0.3286369526 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367357536        0.3225599562 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4569692325        1.6567591267       -3.4086238276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8555 E=    -118.450716039096     steps=  121 RMS= 0.74728E-02 Markov E=    -120.734826435061     t=      523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8556 E=    -119.875244437119     steps=  102 RMS= 0.68274E-02 Markov E=    -120.734826435061     t=      523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8557 E=    -119.710231882110     steps=  129 RMS= 0.51775E-02 Markov E=    -120.734826435061     t=      523.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8558 E=    -120.420868376351     steps=   98 RMS= 0.69937E-02 Markov E=    -120.734826435061     t=      523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8559 E=    -118.745490712697     steps=   82 RMS= 0.77713E-02 Markov E=    -120.734826435061     t=      523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8560 E=    -119.680508011808     steps=  169 RMS= 0.76519E-02 Markov E=    -120.734826435061     t=      523.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8561 E=    -120.729406948199     steps=   61 RMS= 0.78269E-02 Markov E=    -120.734826435061     t=      523.9
guidesymopt> initial guidesym value for identity orientation=    -20.45477302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31214989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44587420     iterations=    18 aa      1.70193       -0.306715       -0.948647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50258583     iterations=    15 aa      1.83732       -0.476435       -0.696931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94564710     iterations=     8 aa     -1.04473       -0.994063E-01     1.72946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42776321     iterations=     8 aa     -1.32655         1.57510        0.418956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76600026     iterations=    23 aa    -0.823659E-01     1.28030         2.10883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48906587     iterations=    12 aa    -0.585538        0.877626        -1.42435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57390243     iterations=    16 aa     -1.29602        0.758470         1.48192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76119978     iterations=     8 aa    -0.963921       -0.111135       -0.673122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80308992     iterations=    21 aa     -1.64434         1.52399         1.23626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15159388     iterations=     9 aa      1.67523         2.34607       -0.604331    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31214989     iterations=    12 aa    -0.568822         2.29846         1.00759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82188424     iterations=    16 aa    -0.125456         2.23025       -0.857016    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31214989     iterations=     7 aa      2.31948        -1.21323        -1.36042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82188424     iterations=    15 aa    -0.503876        -1.19900        -2.12229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90164439     iterations=    15 aa     -2.11199       -0.612288       -0.541829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42776321     iterations=     9 aa      1.65395         1.67572        -1.32606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56667766     iterations=     7 aa     -2.43117         1.66689       -0.775550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43884712     iterations=     7 aa    -0.735702        -1.29475         2.61923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50258583     iterations=    20 aa    -0.143045        -1.63311         2.03102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48906587     iterations=     8 aa      1.91221         1.34441        0.886154    
guidesymopt> BEST orientation guidesym value     -21.31214989     for aa    -0.5688217473         2.298463756         1.007591651     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7294069     RMS=    0.7826889448E-02
guidesymcheck> mean and sd:         0.4131910217        0.3070767315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4427852213        1.4427852213       -3.3801418105
guidesymcheck> mean and sd:         0.4289501934        0.3197381689 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8562 E=    -119.694448772021     steps=  102 RMS= 0.59150E-02 Markov E=    -120.729406948199     t=      524.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8563 E=    -120.730644706274     steps=   59 RMS= 0.75143E-02 Markov E=    -120.729406948199     t=      524.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8564 E=    -120.382557067740     steps=   87 RMS= 0.42589E-02 Markov E=    -120.730644706274     t=      524.1
guidesymopt> initial guidesym value for identity orientation=    -20.38222898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12884665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89249519     iterations=    11 aa      2.42304        0.333121         1.07077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53630829     iterations=     6 aa     0.177125       -0.922688E-01    -2.45994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26165537     iterations=    12 aa     -1.18863        -1.26919       -0.267761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79488682     iterations=    10 aa      2.17150        -1.11393        -1.12262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88747290     iterations=    13 aa     -1.66575        0.212388        -2.47411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43539475     iterations=     7 aa    -0.940948       -0.251322        0.941905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44721227     iterations=    14 aa    -0.794105         1.20678        0.689282    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12884665     iterations=    18 aa      1.10203         1.83886        0.167708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27833408     iterations=    10 aa     0.570596        -1.40333        -1.51252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88747290     iterations=    11 aa    -0.435408        -1.11074       -0.273093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82339467     iterations=    23 aa    -0.676245        -2.23071        0.336488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53630829     iterations=     8 aa     0.142083        0.637387E-01   -0.660796    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12884665     iterations=     7 aa      1.45310         1.57109       -0.740826E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67311391     iterations=     8 aa     -2.27000        -1.35267         1.54919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50520427     iterations=    19 aa    -0.640489        0.540351       -0.403695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37528909     iterations=     7 aa    -0.360942         1.70603        -1.99739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86602381     iterations=    15 aa    -0.255830E-01    0.935322         1.72534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67311391     iterations=    11 aa     -2.34937       -0.367718         1.25322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56437275     iterations=     7 aa     0.857979        -2.24053        -1.89753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86602381     iterations=     9 aa     0.850402       -0.753583        -2.59552    
guidesymopt> BEST orientation guidesym value     -21.12884665     for aa     0.2531742518         2.199005012        0.6529739153     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3825571     RMS=    0.4258887503E-02
guidesymcheck> mean and sd:         0.4123155432        0.2822500452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5348584589        1.5348584589       -3.3073565431
guidesymcheck> mean and sd:         0.4323711463        0.3121236932 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8565 E=    -120.382405171467     steps=   83 RMS= 0.53457E-02 Markov E=    -120.382557067740     t=      524.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8566 E=    -119.504802291949     steps=  162 RMS= 0.63778E-02 Markov E=    -120.382405171467     t=      524.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8567 E=    -119.452247486950     steps=   67 RMS= 0.75712E-02 Markov E=    -120.382405171467     t=      524.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8568 E=    -120.381801074494     steps=  100 RMS= 0.69853E-02 Markov E=    -120.382405171467     t=      524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8569 E=    -118.565250545445     steps=  129 RMS= 0.79394E-02 Markov E=    -120.381801074494     t=      524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8570 E=    -119.399647015793     steps=  134 RMS= 0.65620E-02 Markov E=    -120.381801074494     t=      524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8571 E=    -119.844289368369     steps=   73 RMS= 0.77857E-02 Markov E=    -120.381801074494     t=      524.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8572 E=    -119.336913606964     steps=  173 RMS= 0.69611E-02 Markov E=    -120.381801074494     t=      524.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8573 E=    -119.466526705660     steps=  144 RMS= 0.49229E-02 Markov E=    -120.381801074494     t=      524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8574 E=    -119.474626191512     steps=  138 RMS= 0.78743E-02 Markov E=    -120.381801074494     t=      524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8575 E=    -119.122065594653     steps=  139 RMS= 0.73744E-02 Markov E=    -120.381801074494     t=      524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8576 E=    -119.710539094482     steps=   82 RMS= 0.34990E-02 Markov E=    -120.381801074494     t=      525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8577 E=    -119.736734691058     steps=   83 RMS= 0.78451E-02 Markov E=    -120.381801074494     t=      525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8578 E=    -120.382063757089     steps=   61 RMS= 0.67112E-02 Markov E=    -120.381801074494     t=      525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8579 E=    -119.590437649544     steps=  153 RMS= 0.67350E-02 Markov E=    -120.382063757089     t=      525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8580 E=    -119.901117039273     steps=  181 RMS= 0.67396E-02 Markov E=    -120.382063757089     t=      525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8581 E=    -119.770405882043     steps=  100 RMS= 0.55394E-02 Markov E=    -120.382063757089     t=      525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8582 E=    -119.824989335635     steps=   80 RMS= 0.75395E-02 Markov E=    -120.382063757089     t=      525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8583 E=    -119.316375952223     steps=  119 RMS= 0.61386E-02 Markov E=    -120.382063757089     t=      525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8584 E=    -120.382723861949     steps=   58 RMS= 0.48915E-02 Markov E=    -120.382063757089     t=      525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8585 E=    -120.382296646504     steps=   79 RMS= 0.55833E-02 Markov E=    -120.382723861949     t=      525.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8586 E=    -119.913215410525     steps=   77 RMS= 0.67362E-02 Markov E=    -120.382296646504     t=      525.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8587 E=    -119.736260948504     steps=  106 RMS= 0.61164E-02 Markov E=    -120.382296646504     t=      525.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8588 E=    -119.874581096146     steps=   75 RMS= 0.78488E-02 Markov E=    -120.382296646504     t=      525.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8589 E=    -119.681704400630     steps=  126 RMS= 0.44689E-02 Markov E=    -120.382296646504     t=      525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8590 E=    -120.367968213818     steps=  173 RMS= 0.65750E-02 Markov E=    -120.382296646504     t=      525.8
guidesymopt> initial guidesym value for identity orientation=    -20.28135211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81202572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77478700     iterations=    11 aa    -0.276025        -1.01593         1.57149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42237339     iterations=     6 aa    -0.361574       -0.608982E-01     1.40914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50991794     iterations=    18 aa      1.28595        -2.86551        0.202682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42237339     iterations=     8 aa     0.628576E-03    0.403522        -2.03220    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44698937     iterations=    15 aa     0.365824        -2.33428        0.836908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69378419     iterations=    11 aa     0.255461       -0.729395       -0.246597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48528142     iterations=    14 aa     -2.45678       -0.637641       -0.821192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24512207     iterations=     7 aa     -1.08958       -0.708214        0.220632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25106447     iterations=     9 aa     -1.27644         1.35920         2.18457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67635383     iterations=    11 aa     -2.33624        0.421764        0.651715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48286970     iterations=    10 aa      1.03977        0.124586       -0.908978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77478700     iterations=    12 aa     0.370953        -1.24786         2.54061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52539917     iterations=    27 aa     0.828227        -1.96249        0.233282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43039158     iterations=     7 aa     -2.44112        -1.94519        0.579669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52539917     iterations=    27 aa     -1.59176        -1.70975        -1.06483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52831002     iterations=    13 aa    -0.599972E-01    -1.27796        -1.07855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52831002     iterations=     7 aa     0.744223E-01     2.02044       -0.798723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41853323     iterations=    10 aa      1.74478       -0.551140         2.58382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36573837     iterations=     8 aa     -1.23352        0.492276       -0.393356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36361936     iterations=    16 aa      1.44165         1.17202        0.887304    
guidesymopt> BEST orientation guidesym value     -20.81202572     for aa     0.6178318410       -0.9261544238         2.301658640     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3679682     RMS=    0.6574968730E-02
guidesymcheck> mean and sd:         0.4643882379        0.3468433978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6684898479        1.6684898479       -3.0555991660
guidesymcheck> mean and sd:         0.4605603600        0.3512909067 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.5245470896        1.9349493081       -3.5696591962
       1        1.8000100691        2.8353135122       -3.6407337878
guidesymcheck> suggest replacing atom        1 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8591 E=     -119.0480141086 steps=   62 RMS= 0.68954E-02                               t=      525.9
guidesymcheck> suggest replacing atom       21 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8592 E=     -118.9271138781 steps=  124 RMS= 0.58619E-02                               t=      526.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8593 E=    -119.422766318275     steps=  131 RMS= 0.70299E-02 Markov E=    -120.367968213818     t=      526.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8594 E=    -119.488087934703     steps=   87 RMS= 0.73876E-02 Markov E=    -120.367968213818     t=      526.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8595 E=    -119.884479770156     steps=   63 RMS= 0.53751E-02 Markov E=    -120.367968213818     t=      526.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8596 E=    -120.362142624845     steps=   78 RMS= 0.61087E-02 Markov E=    -120.367968213818     t=      526.2
guidesymopt> initial guidesym value for identity orientation=    -20.28716035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93050387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93050387     iterations=    16 aa      2.30664        0.567727       -0.702337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32841344     iterations=    12 aa     -2.63385         1.63085        0.663673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73598010     iterations=    23 aa     -1.40489         1.83726       -0.834794E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78398397     iterations=     9 aa    -0.999026       -0.565592E-02     1.55771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15985223     iterations=     9 aa     0.622337        -1.21338        -1.77420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82330257     iterations=    21 aa      2.24182        0.850675E-01   -0.440341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40379424     iterations=     9 aa     -1.96596        0.235788       -0.379107    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82330257     iterations=     7 aa    -0.689256       -0.652790        0.593093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45250713     iterations=    11 aa      1.15602       -0.658584        0.583818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75214928     iterations=     9 aa     -2.55535        0.322882        0.873852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26953188     iterations=    10 aa      2.13626         1.29059       -0.891547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37972177     iterations=    11 aa     -1.53452       -0.319047        -1.81257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49368360     iterations=    10 aa    -0.495658        0.330574       -0.494957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78398397     iterations=    21 aa      2.01151        -1.06642        0.370827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75214928     iterations=    13 aa      1.00638        0.179974         2.40660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31797607     iterations=    16 aa     -1.37594        -1.13702       -0.326598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51759072     iterations=    10 aa      1.15601        -2.61474         1.33730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75214928     iterations=    11 aa     -1.84187         1.54369        0.391643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38851911     iterations=     9 aa    -0.458780        -1.79842         2.49417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48151454     iterations=     8 aa     0.305478         1.10059        -1.07920    
guidesymopt> BEST orientation guidesym value     -20.93050387     for aa     -1.034597662        0.1208196754        -1.935162511     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3621426     RMS=    0.6108738906E-02
guidesymcheck> mean and sd:         0.4369409094        0.3241156212 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4363177237        0.3490217336 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.5945850703        2.4002574587       -3.6887966720
      21        1.6702420591        2.3995212648       -3.6051297337
guidesymcheck> suggest replacing atom       21 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8597 E=     -118.8616288027 steps=  151 RMS= 0.78711E-02                               t=      526.3
guidesymcheck> suggest replacing atom        1 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8598 E=     -118.9516600606 steps=   73 RMS= 0.72537E-02                               t=      526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8599 E=    -118.717552908145     steps=  116 RMS= 0.76777E-02 Markov E=    -120.362142624845     t=      526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8600 E=    -120.188716380140     steps=   71 RMS= 0.63918E-02 Markov E=    -120.362142624845     t=      526.4
guidesymopt> initial guidesym value for identity orientation=    -20.19023803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46314428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76567917     iterations=    11 aa    -0.970258       -0.174339        -1.40599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65019990     iterations=     8 aa     0.581825        0.801651        0.326696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30369930     iterations=    25 aa      1.89867        0.618181        -1.94826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36336325     iterations=     8 aa     -1.28030        -1.79306       -0.791996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31525538     iterations=    12 aa    -0.160628        0.138335        -2.28048    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29577069     iterations=     7 aa     0.487012         1.18572        0.429986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47817367     iterations=    18 aa      1.75384       -0.403280       -0.496754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45873372     iterations=    10 aa    -0.343126       -0.261023         2.48746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30912712     iterations=     7 aa     -1.33837        0.655947        -1.40358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36336325     iterations=    11 aa    -0.165213         1.03312        0.188853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30369930     iterations=    20 aa      1.85908        0.666568        -1.91168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19963263     iterations=    10 aa    -0.285712        -1.39521       -0.234483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31525538     iterations=    12 aa      2.97990        0.147770       -0.943308E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68778503     iterations=    12 aa    -0.486063       -0.831655         1.12827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26811543     iterations=    13 aa      1.43862       -0.419614       -0.402994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70520935     iterations=    15 aa    -0.406970         1.01597         2.29201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42902336     iterations=    10 aa     -1.43168        0.747013         2.65123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71767106     iterations=    13 aa    -0.542761E-01     2.54567        -1.01675    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79197356     iterations=    11 aa     -2.39446        -1.86365         1.27317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42682332     iterations=    14 aa     -1.66034       -0.201814       -0.275098    
guidesymopt> BEST orientation guidesym value     -20.79197356     for aa     -2.394460209        -1.863648662         1.273167706     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1887164     RMS=    0.6391846789E-02
guidesymcheck> mean and sd:         0.4477770508        0.3884881834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.3933190557        2.3933190557       -3.6770888538
guidesymcheck> mean and sd:         0.4591658321        0.3560355779 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8601 E=    -120.065677446380     steps=  165 RMS= 0.76007E-02 Markov E=    -120.188716380140     t=      526.6
guidesymopt> initial guidesym value for identity orientation=    -20.29135598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92801587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44144085     iterations=     8 aa     0.428461         1.34435       -0.419797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63892943     iterations=    11 aa    -0.790456       -0.563923       -0.539968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46510197     iterations=     6 aa    -0.210658        0.169598        -2.42303    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92801587     iterations=     8 aa      1.94319         1.05474        0.687620E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92801587     iterations=    10 aa      2.08618        0.735982       -0.106813    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96171663     iterations=     8 aa    -0.603387         2.28032       -0.146776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92801587     iterations=     7 aa     0.560525        -1.27614         2.77252    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42383305     iterations=    10 aa     -1.67672        -1.68057        0.327571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31756374     iterations=    15 aa     -1.78930       -0.680449        -1.02751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59519474     iterations=    12 aa    -0.121982         1.01828        -1.09070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46510197     iterations=    12 aa    -0.169201        0.278280        -3.11046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58831120     iterations=    16 aa      1.31358        -1.74059       -0.308242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34000699     iterations=     9 aa     -1.59380        0.947859        -1.13742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43359664     iterations=    10 aa      1.30819       -0.379612        0.869726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64179865     iterations=    15 aa     -2.30775       -0.718705       -0.970706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07774218     iterations=     8 aa     -1.50637        0.515253        0.122252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72597350     iterations=    13 aa     0.950579       -0.544049        0.841021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37667935     iterations=    11 aa     0.362355       -0.114749        -3.12137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74670688     iterations=     6 aa      1.08169       -0.919334        -2.54187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39612878     iterations=     9 aa     -1.30744       -0.117898        0.598172    
guidesymopt> BEST orientation guidesym value     -20.96171663     for aa    -0.6033865751         2.280323294       -0.1467761482     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0656774     RMS=    0.7600687989E-02
guidesymcheck> mean and sd:         0.4658639495        0.4339104191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.2860843351        2.2860843351       -3.6500994251
guidesymcheck> mean and sd:         0.4637899909        0.4071293512 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8602 E=    -119.209212736801     steps=  151 RMS= 0.62951E-02 Markov E=    -120.065677446380     t=      526.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8603 E=    -119.263386199850     steps=   71 RMS= 0.77131E-02 Markov E=    -120.065677446380     t=      526.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8604 E=    -118.696995875671     steps=  110 RMS= 0.57669E-02 Markov E=    -120.065677446380     t=      526.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8605 E=    -118.314451020980     steps=  139 RMS= 0.71782E-02 Markov E=    -120.065677446380     t=      526.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8606 E=    -119.775790317246     steps=   62 RMS= 0.70716E-02 Markov E=    -120.065677446380     t=      526.9
guidesymopt> initial guidesym value for identity orientation=    -20.09448139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79081333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12690019     iterations=    11 aa    -0.147817        0.402312        -1.46302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26419611     iterations=    11 aa     -3.01850        0.395035       -0.149239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54211329     iterations=    12 aa     0.538423       -0.996531        -1.06857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12901575     iterations=    14 aa     -1.63911         1.29205         2.13343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26927062     iterations=    11 aa     -2.02552       -0.606142         1.45269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42454851     iterations=     7 aa     -1.01541         2.14009         1.43333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03012599     iterations=    11 aa     -1.80513       -0.542730         2.27574    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26561142     iterations=     8 aa     -2.10806         1.76681        0.102694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33142716     iterations=    20 aa      1.98584       -0.701937        0.941731E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49903395     iterations=    13 aa     0.959643        0.739354         2.44829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14620916     iterations=    11 aa     -1.49883        0.643294       -0.705195    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41570334     iterations=     9 aa      2.14020        -1.72611         1.34061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45269424     iterations=    20 aa     0.971088        -1.98114       -0.281036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54211329     iterations=    11 aa     -1.09876         1.83628       -0.665960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29370283     iterations=     8 aa    -0.857756        -1.27607         1.34697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47436376     iterations=    21 aa     0.772534E-01    -2.32468         1.07140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26419611     iterations=     8 aa     0.530008E-02    0.153658         1.71575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33142716     iterations=    14 aa    -0.653930        0.856875       -0.907122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26927062     iterations=    12 aa     0.363048        -1.32054       -0.853923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68864088     iterations=     9 aa      1.10992        0.378220         2.78840    
guidesymopt> BEST orientation guidesym value     -20.79081333     for aa     0.3553882254        -1.244220663         2.564769492     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.7757903     RMS=    0.7071555386E-02
guidesymcheck> mean and sd:         0.4785004637        0.4539120004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.4900789887        2.4900789887       -3.5878281679
guidesymcheck> mean and sd:         0.4693467348        0.4718927411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.6278630853        5.1179420741       -3.5878281679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8607 E=    -119.031506897125     steps=   60 RMS= 0.54498E-02 Markov E=    -119.775790317246     t=      527.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8608 E=    -119.484887230543     steps=   76 RMS= 0.77455E-02 Markov E=    -119.775790317246     t=      527.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8609 E=    -118.723424848756     steps=   75 RMS= 0.79034E-02 Markov E=    -119.775790317246     t=      527.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8610 E=    -119.239981211117     steps=   82 RMS= 0.77026E-02 Markov E=    -119.775790317246     t=      527.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8611 E=    -119.050931597066     steps=   90 RMS= 0.77213E-02 Markov E=    -119.775790317246     t=      527.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8612 E=    -120.274804173615     steps=  161 RMS= 0.76678E-02 Markov E=    -119.775790317246     t=      527.2
guidesymopt> initial guidesym value for identity orientation=    -19.97948410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65634599    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65634599     iterations=    12 aa     -1.01853         1.75771       -0.319210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43818514     iterations=    13 aa    -0.912610        0.411666        -1.67559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27738167     iterations=     8 aa      1.53513         1.61533         1.22105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59974010     iterations=     8 aa      1.17277        0.596010         2.63108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57114623     iterations=     6 aa     0.492634        -1.04880       -0.156122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30561691     iterations=    11 aa      2.24792        0.894326       -0.581150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42052663     iterations=    10 aa      1.79040         1.13090       -0.321224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52394899     iterations=    11 aa      1.79561        -1.11261         1.52227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45816559     iterations=     7 aa    -0.241607        -2.46739       -0.435354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20204363     iterations=    19 aa     -2.03728         1.53501       -0.748854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59909827     iterations=    11 aa     0.167504         1.01896        -1.26315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27738167     iterations=    15 aa    -0.824542        -1.14606         1.96318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29235782     iterations=     7 aa      1.62833        -1.39678         2.12967    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65634599     iterations=    17 aa     -1.07414         1.72005       -0.277577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18015390     iterations=    12 aa     -1.22829       -0.328916        0.296253E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52394899     iterations=    10 aa     0.144756         1.33765        0.108409E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59974010     iterations=    13 aa     0.190037E-01   -0.969434        -1.04033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59974010     iterations=    19 aa     0.583175         2.30409       -0.871288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59974010     iterations=    15 aa     -2.18834        0.759630        0.700957    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65634599     iterations=    19 aa      1.27840        0.773399         2.30659    
guidesymopt> BEST orientation guidesym value     -20.65634599     for aa    -0.1540271508         2.128531138       -0.8715359148     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2748042     RMS=    0.7667841940E-02
guidesymcheck> mean and sd:         0.4826232740        0.4594473247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        3.1675513706        3.1675513706       -3.5640348266
guidesymcheck> mean and sd:         0.4565710514        0.3800820482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.5778846096        3.1963282791       -3.1142544770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8613 E=    -120.304522386551     steps=   62 RMS= 0.61670E-02 Markov E=    -120.274804173615     t=      527.3
guidesymopt> initial guidesym value for identity orientation=    -20.15922668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47207735    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60996597     iterations=    21 aa    -0.583886         1.41248         2.57077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60191706     iterations=    18 aa     -2.06839        0.997601        0.567313    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70128036     iterations=    12 aa      1.41232        -1.40084         1.23009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60191706     iterations=    11 aa      2.38277         1.53940        -1.38476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75318822     iterations=    15 aa     -1.77510        -1.15446       -0.133020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69417846     iterations=    10 aa      1.29090        0.314474         1.78116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48771560     iterations=     7 aa      3.18147       -0.378516        0.266614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52787265     iterations=    20 aa      2.56558       -0.951714        -1.12337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47207735     iterations=     8 aa     0.691357        0.574294       -0.641924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73039877     iterations=    12 aa      2.31078       -0.150384       -0.538245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73039877     iterations=    11 aa      2.20999        0.509398       -0.235983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41090968     iterations=    10 aa     0.486138        -1.71088         1.40523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69417846     iterations=    17 aa      1.21467         1.08439         2.56053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60996597     iterations=     7 aa     -1.67948        -1.22254        0.183343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40079921     iterations=    12 aa    -0.860929        0.857781        -1.03405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69417846     iterations=    20 aa     0.595115         2.20362        -1.26089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59451447     iterations=     7 aa     -2.14193         1.84798         1.48794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69417846     iterations=     6 aa     0.508146        -1.03215       -0.595637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54448647     iterations=     6 aa     0.334769        -1.12189       -0.420513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59451447     iterations=    10 aa    -0.805987       -0.550377       -0.369847    
guidesymopt> BEST orientation guidesym value     -20.75318822     for aa     -1.775103428        -1.154462360       -0.1330197386     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3045224     RMS=    0.6166967865E-02
guidesymcheck> mean and sd:         0.4811533836        0.3482415792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5703502224        1.5703502224       -3.4720493653
guidesymcheck> mean and sd:         0.5141023881        0.3923667761 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9301728214        2.0527544802       -3.0397928690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8614 E=    -120.164096247941     steps=  138 RMS= 0.77565E-02 Markov E=    -120.304522386551     t=      527.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8615 E=    -118.716092069480     steps=  118 RMS= 0.79324E-02 Markov E=    -120.304522386551     t=      527.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8616 E=    -120.603494529083     steps=  124 RMS= 0.57753E-02 Markov E=    -120.304522386551     t=      527.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17086025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02020191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20803842     iterations=    14 aa     0.927981         1.37130        -1.79684    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02020191     iterations=    11 aa    -0.685729         1.21581         2.40084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67619286     iterations=     8 aa     0.857871         1.12547       -0.839202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16428065     iterations=    11 aa     -1.19562        -1.76879        -1.79672    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02020191     iterations=    20 aa     0.709693        0.753939        0.167409    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44846428     iterations=     7 aa      1.50280         2.17516       -0.770941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39927503     iterations=    12 aa      2.23492        -1.26967        0.126733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65910987     iterations=    19 aa     0.158579        -1.17158         2.33358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59703290     iterations=     8 aa     0.172114        0.108784       -0.843812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76331521     iterations=     8 aa      1.89505        -1.05472        0.635411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22278810     iterations=    10 aa    -0.481683        0.213731       -0.290572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77344819     iterations=    15 aa     0.754523       -0.811547E-02   -0.374139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67548549     iterations=    14 aa      2.19086        0.540981       -0.655385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65910987     iterations=     8 aa      2.18133        -1.02219       -0.889826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67619286     iterations=    11 aa     -1.18487        -1.41642       -0.781124    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44180432     iterations=     9 aa     -1.02697        -1.12786        -1.24384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28883262     iterations=     9 aa     -1.47633        0.541848       -0.988270E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59703290     iterations=    12 aa     0.254194       -0.878439E-01    -2.62817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45101467     iterations=    20 aa     -1.15282       -0.915960         1.49094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48523809     iterations=    14 aa     -1.37563        -1.18659       -0.210433    
guidesymopt> BEST orientation guidesym value     -21.02020191     for aa     0.7096931554        0.7539393993        0.1674087765     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6034945     RMS=    0.5775342605E-02
guidesymcheck> mean and sd:         0.4676772299        0.4009787478 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.9313302764        1.9313302764       -3.3743190579
      56        2.0624570964        2.0624570964       -3.0276466888
guidesymcheck> suggest replacing atom       56 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8617 E=     -120.0392257402 steps=   75 RMS= 0.75356E-02                               t=      527.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8618 E=     -119.1240328750 steps=   57 RMS= 0.77950E-02                               t=      527.7
guidesymcheck> mean and sd:         0.4540435063        0.3461596025 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8619 E=    -119.031065443681     steps=  110 RMS= 0.63079E-02 Markov E=    -120.603494529083     t=      527.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8620 E=    -120.318523835718     steps=   67 RMS= 0.59053E-02 Markov E=    -120.603494529083     t=      527.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8621 E=    -119.974253765292     steps=   68 RMS= 0.70430E-02 Markov E=    -120.603494529083     t=      527.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8622 E=    -119.324823783706     steps=   83 RMS= 0.65107E-02 Markov E=    -120.603494529083     t=      527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8623 E=    -119.452964948053     steps=  101 RMS= 0.46992E-02 Markov E=    -120.603494529083     t=      527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8624 E=    -119.363073969167     steps=   79 RMS= 0.63643E-02 Markov E=    -120.603494529083     t=      528.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8625 E=    -120.452003612555     steps=   66 RMS= 0.45730E-02 Markov E=    -120.603494529083     t=      528.0
guidesymopt> initial guidesym value for identity orientation=    -20.14561556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94760454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53602889     iterations=    10 aa      1.80405         1.41245       -0.399087E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09212492     iterations=     9 aa      1.77932        0.989648        -2.15198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94760454     iterations=    15 aa    -0.814013        -2.03745        0.591089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61234179     iterations=    18 aa      1.87456        -1.17231        0.578010    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25601443     iterations=    15 aa      1.33093        -2.24718       -0.315692    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94760454     iterations=     8 aa     -2.10676         1.38266        -1.32268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64422712     iterations=    12 aa     -1.52044         1.62853        0.155316    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94760454     iterations=    15 aa     0.131348E-01     1.13840         1.59108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61234179     iterations=     8 aa     -2.47653        -1.28228        -1.50353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57285613     iterations=     9 aa     -1.21845        -1.40354       -0.749043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31351946     iterations=    10 aa    -0.665591        0.287778E-02     2.45827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22578196     iterations=    16 aa    -0.281520       -0.313780       -0.317112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41635357     iterations=    13 aa      1.08382        -1.70672        -1.11401    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94760454     iterations=    18 aa     -2.23244        0.879540        -1.15061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44381903     iterations=    10 aa      1.29029         3.15950         1.07167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57285613     iterations=     7 aa     -2.00608       -0.590672        -1.48705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13097414     iterations=     5 aa     -2.05506       -0.593630         1.99815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53898159     iterations=    12 aa      2.53332         1.58156       -0.971991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57285613     iterations=     8 aa    -0.194575E-01    -1.80083        0.250458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25601443     iterations=    11 aa    -0.570970        0.104400        0.825794    
guidesymopt> BEST orientation guidesym value     -20.94760454     for aa     -2.232440581        0.8795404844        -1.150612934     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4520036     RMS=    0.4572973979E-02
guidesymcheck> mean and sd:         0.4375940434        0.3366758308 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5704443380        1.5704443380       -2.8272438489
guidesymcheck> mean and sd:         0.4443987594        0.3571181469 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.6753002381        2.7956141173       -3.0254079169
      51        1.7900942154        2.0470899870       -3.3410580309
guidesymcheck> suggest replacing atom       51 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8626 E=     -120.0745469979 steps=   80 RMS= 0.59537E-02                               t=      528.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8627 E=     -120.4417891397 steps=   97 RMS= 0.73571E-02                               t=      528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8628 E=    -120.311346095818     steps=  112 RMS= 0.64791E-02 Markov E=    -120.452003612555     t=      528.2
guidesymopt> initial guidesym value for identity orientation=    -19.99675994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58645210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48309888     iterations=    13 aa    -0.896661       -0.121899       -0.436492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27424047     iterations=    10 aa     0.176355         1.88109        0.186215    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66934946     iterations=     7 aa    -0.390348       -0.766741        -1.72930    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71007425     iterations=     9 aa     0.386869        -1.30507         2.12096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67619124     iterations=    10 aa     -2.47955        0.275166       -0.800191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67938992     iterations=     7 aa    -0.179465         1.01059        -1.17298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41413196     iterations=    15 aa      1.18635         1.49265         1.56823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41413196     iterations=    14 aa     0.930586         1.80385         1.81606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67619124     iterations=    12 aa     0.871153        -2.48841         1.03203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67619124     iterations=    14 aa    -0.149893E-01    0.904488         1.58886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44305016     iterations=    12 aa     0.845911        -1.99408       -0.837884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66934946     iterations=    10 aa     -1.00905       -0.513221        -2.87395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35092359     iterations=     7 aa      2.01926       -0.298704        -2.44553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35092359     iterations=    10 aa      1.13550        -1.50803         1.08925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67619124     iterations=     7 aa     0.914486       -0.497154        -2.31118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42883160     iterations=    11 aa     0.825001        0.846180        -1.91292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35092359     iterations=    20 aa     -1.09552         1.11453         1.46151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67938992     iterations=    14 aa    -0.984470        0.214795        0.993803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66934946     iterations=    11 aa      1.42863         2.18773       -0.877035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26677949     iterations=     7 aa      1.85334         1.52019         1.91025    
guidesymopt> BEST orientation guidesym value     -20.71007425     for aa     0.3868689154        -1.305071247         2.120963658     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3113461     RMS=    0.6479091375E-02
guidesymcheck> mean and sd:         0.4929269710        0.3875304764 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7393736828        1.7393736828       -3.6442262196
      63        1.9386827089        1.9386827089       -3.1012930218
guidesymcheck> suggest replacing atom       63 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8629 E=     -120.0719486522 steps=  118 RMS= 0.71722E-02                               t=      528.3
guidesymcheck> suggest replacing atom       61 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8630 E=     -119.8621810031 steps=   96 RMS= 0.77314E-02                               t=      528.4
guidesymcheck> mean and sd:         0.4610102611        0.3261648950 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8631 E=    -118.091900903084     steps=  100 RMS= 0.71836E-02 Markov E=    -120.311346095818     t=      528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8632 E=    -120.616481523594     steps=   88 RMS= 0.68423E-02 Markov E=    -120.311346095818     t=      528.5
guidesymopt> initial guidesym value for identity orientation=    -19.88609967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51019576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20016540     iterations=    12 aa     -2.30105        0.476342E-01   -0.132866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39250400     iterations=     8 aa      2.66180         1.21590       -0.178536E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57399963     iterations=    11 aa      1.88672       -0.825451        0.862777E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22189688     iterations=    10 aa     -2.75195       -0.806167        -1.30975    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61863894     iterations=    19 aa      1.56407         1.39201        0.137864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37137142     iterations=     7 aa     -1.10921        -1.31976         1.63942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39250400     iterations=     7 aa     -1.53565         2.72667        0.338403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48483994     iterations=     9 aa      2.25611        -1.35828        -1.33929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19421550     iterations=    12 aa      1.24985       -0.896126         1.21464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22568512     iterations=     8 aa     0.335216        0.730501E-01     2.02264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42332448     iterations=    10 aa     -2.17139       -0.511316       -0.783627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18713749     iterations=     8 aa     0.972770E-01    0.192724        0.437424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15729280     iterations=     8 aa     0.254345        -1.06513       -0.349299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57399963     iterations=     7 aa    -0.810886        0.734489       -0.456737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03349084     iterations=    11 aa     0.515980         1.78737         1.30209    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61804991     iterations=    12 aa     0.649874E-01    0.833348         1.35181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09447467     iterations=    14 aa     -1.02537        -1.81732        -1.89237    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89146448     iterations=    17 aa      2.06996       -0.810396        0.379461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34797791     iterations=    10 aa      1.11390       -0.118669        -1.13911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61863894     iterations=    26 aa    -0.670457       -0.824988        0.497837    
guidesymopt> BEST orientation guidesym value     -20.89146448     for aa      2.069956232       -0.8103959814        0.3794605123     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6164815     RMS=    0.6842314574E-02
guidesymcheck> mean and sd:         0.4762673420        0.4735099960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.1920633411        3.1920633411       -3.1561881099
guidesymcheck> mean and sd:         0.4897160530        0.4567236606 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.9547010069        2.8066451119       -3.3710998439
       6        2.5520211815        2.6548265787       -3.8443679175
guidesymcheck> suggest replacing atom        6 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8633 E=     -120.0737612103 steps=   51 RMS= 0.61755E-02                               t=      528.5
guidesymcheck> suggest replacing atom       56 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8634 E=     -119.5467058451 steps=   63 RMS= 0.76003E-02                               t=      528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8635 E=    -120.277536708285     steps=   88 RMS= 0.77166E-02 Markov E=    -120.616481523594     t=      528.6
guidesymopt> initial guidesym value for identity orientation=    -19.98294167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42226998    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69937591     iterations=    17 aa    -0.310849        0.921565       -0.876257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57780493     iterations=    12 aa      2.52137         1.74677        -1.28553    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83457340     iterations=     7 aa     0.471556        0.510625       -0.272785    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19846573     iterations=    15 aa     -1.69008        0.111267        -2.00231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69937591     iterations=    14 aa     -1.04324       -0.492693E-01     1.50311    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83457340     iterations=     8 aa    -0.943563        0.574134         3.05505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32788704     iterations=     7 aa     0.699319        -1.57570        -1.62148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75326460     iterations=    15 aa     -1.93501        0.271175         2.32185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75326460     iterations=    11 aa     0.224021        -1.73930        0.288801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27792998     iterations=    10 aa     -1.23620        -1.22673         1.12601    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83457340     iterations=    22 aa     0.686077        0.263155        -1.15122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28076084     iterations=     6 aa      1.51318        0.915895        0.313364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69937591     iterations=    14 aa      1.73132        -1.36594        0.114964    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86493152     iterations=    20 aa      1.66852         1.19841       -0.199820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69937591     iterations=    13 aa     0.959061        -2.01472       -0.393932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39363392     iterations=    12 aa      1.45994       -0.735422        0.436128    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89886354     iterations=    23 aa    -0.306373         2.11446       -0.748410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86493152     iterations=     9 aa    -0.819165       -0.724816       -0.106097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69937591     iterations=     9 aa    -0.277318        0.938247       -0.945921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86493152     iterations=    11 aa    -0.620549       -0.907164        0.336603    
guidesymopt> BEST orientation guidesym value     -20.89886354     for aa    -0.3063732292         2.114455009       -0.7484103385     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2775367     RMS=    0.7716583863E-02
guidesymcheck> mean and sd:         0.4581414313        0.3743648660 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.3154461848        2.3154461848       -3.5447245814
guidesymcheck> mean and sd:         0.4589874762        0.3584748291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6068241528        1.7896399020       -3.8559368816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8636 E=    -120.521222825619     steps=   83 RMS= 0.63795E-02 Markov E=    -120.277536708285     t=      528.7
guidesymopt> initial guidesym value for identity orientation=    -19.91706565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64189472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20909058     iterations=     8 aa     -2.37825        -1.31317        0.234035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64736496     iterations=    11 aa    -0.445606        0.852382       -0.696268    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75556206     iterations=    11 aa     0.601443         2.24770        -1.17479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39869194     iterations=    17 aa     -2.13587         1.04805        0.743056E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89969778     iterations=    29 aa      1.83309        -1.99466        -1.63834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31669523     iterations=    13 aa      2.12460         2.02687        0.147923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75556206     iterations=    12 aa      1.68198         2.00039        -1.53533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38398776     iterations=     9 aa    -0.899685E-01     1.51855         2.03325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05859202     iterations=    10 aa      1.40709         1.56208        -2.13691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20909058     iterations=    10 aa     0.333847        0.353867         1.36945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64736496     iterations=    12 aa      1.24356        -1.83479       -0.292827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56774232     iterations=    14 aa      1.10296        -1.10271         1.22218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35475551     iterations=    12 aa    -0.709574        0.424194E-01    0.850289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56774232     iterations=    16 aa     0.860658         1.54689       -0.793483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07983864     iterations=     8 aa      1.44989       -0.459089       -0.158121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14679181     iterations=    11 aa     -2.02448        -1.64982       -0.817125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05859202     iterations=     8 aa    -0.816232        -1.74428        -1.73898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30359662     iterations=     8 aa      1.66850        -1.89576        -1.14917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75556206     iterations=    13 aa      1.12723       -0.174753         1.17440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75556206     iterations=    11 aa     -1.67504         1.23477        0.211222    
guidesymopt> BEST orientation guidesym value     -20.89969778     for aa      1.833092903        -1.994664211        -1.638344503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5212228     RMS=    0.6379501767E-02
guidesymcheck> mean and sd:         0.4509259188        0.3190086458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4347008645        1.4347008645       -3.3059261772
guidesymcheck> mean and sd:         0.4629689292        0.3604891539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6580977426        2.6324611874       -3.5258620990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8637 E=    -120.338306787257     steps=   90 RMS= 0.64887E-02 Markov E=    -120.521222825619     t=      528.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8638 E=    -120.197249396570     steps=  156 RMS= 0.73860E-02 Markov E=    -120.521222825619     t=      528.9
guidesymopt> initial guidesym value for identity orientation=    -19.73420701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69026025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69026025     iterations=    10 aa     0.883346         1.85717        0.452765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36706765     iterations=    19 aa    -0.641586       -0.597385        -2.22078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39261228     iterations=    12 aa     0.883001       -0.725104        -2.17566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16165488     iterations=    15 aa     0.316690         1.66836       -0.329422    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69026025     iterations=    14 aa     -1.25789        0.203540        -1.63368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88577060     iterations=     7 aa    -0.658621        0.187600        -3.03777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35150758     iterations=    12 aa     -2.45294         1.63370        -1.03608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84949084     iterations=     8 aa    -0.480957        -1.77893        -1.50197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39261228     iterations=    13 aa    -0.972140         2.79867        -1.42354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88515298     iterations=     9 aa     -1.56187       -0.904579         1.11824    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69026025     iterations=    10 aa     -1.13831       -0.256808       -0.968694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18689171     iterations=    18 aa     0.429964       -0.775923       -0.280080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29922062     iterations=     9 aa    -0.725556        0.523777        0.931868E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48151498     iterations=     8 aa     -1.09126         1.73981       -0.215399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97702867     iterations=     8 aa      1.61536       -0.843973         2.22716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48151498     iterations=    12 aa      1.28569        0.482155         2.09689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48151498     iterations=    12 aa      1.22033       -0.196834E-02     1.48565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08264387     iterations=    11 aa     0.447554       -0.275967E-01   -0.817499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97702867     iterations=    16 aa     -2.36569        0.702960         1.99002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27156921     iterations=    12 aa     -2.20807       -0.332840        -1.81907    
guidesymopt> BEST orientation guidesym value     -20.69026025     for aa     -1.138310900       -0.2568077730       -0.9686939092     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1972494     RMS=    0.7386022437E-02
guidesymcheck> mean and sd:         0.4508315436        0.3572621283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.0161105861        2.0161105861       -3.4621498595
guidesymcheck> mean and sd:         0.4611474024        0.3507721395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5778231976        2.8605634799       -3.0739070456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8639 E=    -120.483748768589     steps=  104 RMS= 0.62225E-02 Markov E=    -120.197249396570     t=      529.0
guidesymopt> initial guidesym value for identity orientation=    -19.73173453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62500544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31622827     iterations=    12 aa      1.08036        0.725164E-01    -1.32020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37658569     iterations=    10 aa     0.405804        0.921615         1.25776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31622827     iterations=    17 aa     0.478550        0.888675        0.520300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04670450     iterations=    16 aa     0.489663       -0.602086       -0.964543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32453596     iterations=    12 aa     0.930206        0.161249        -1.44083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31622827     iterations=    13 aa    -0.394616         1.14829         1.99787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53545224     iterations=    15 aa    -0.550795E-01   -0.967758        -1.33329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32453596     iterations=    12 aa     0.922103        0.179100        -1.40357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32453596     iterations=    24 aa     -2.44621       -0.182544       -0.856806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58472258     iterations=    24 aa     -3.07201        -1.21563        -1.56784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31622827     iterations=    23 aa    -0.473147         1.14841         2.10079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04670450     iterations=     8 aa     0.275194         2.73834        -1.03243    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53545224     iterations=    12 aa     -2.47879       -0.386159         1.04940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31622827     iterations=    21 aa     0.952324        0.376365       -0.760640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03266365     iterations=     7 aa    -0.770330        0.223980        -1.30452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98518813     iterations=    10 aa     -1.68902        0.484528        -1.13125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02977774     iterations=    11 aa     0.225673        0.873952        -1.29732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05592861     iterations=    11 aa    -0.944094       -0.279123        0.590012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23570066     iterations=    10 aa    -0.601678         1.57877        0.522960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11422235     iterations=     8 aa     -1.40119        -1.33182        -1.04868    
guidesymopt> BEST orientation guidesym value     -20.62500544     for aa      1.181144190         1.632910530        0.2436477460     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4837488     RMS=    0.6222483974E-02
guidesymcheck> mean and sd:         0.4484317124        0.2942258891 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4452784378        0.3081491986 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8640 E=    -120.498925407273     steps=   74 RMS= 0.64593E-02 Markov E=    -120.483748768589     t=      529.1
guidesymopt> initial guidesym value for identity orientation=    -19.81183704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34153911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10234355     iterations=    11 aa     -1.13068        0.368657         1.37590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14415743     iterations=    15 aa     -1.33771       -0.778775         1.26222    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39949912     iterations=    12 aa    -0.292330         1.18114         2.40335    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59628318     iterations=    15 aa     -1.08597       -0.157697         1.41324    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15583368     iterations=    10 aa     -2.03367       -0.707051        -1.57839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03932454     iterations=    11 aa      2.19781        -1.33625       -0.836871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09861533     iterations=    11 aa     0.698373         1.30939        0.497191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34153911     iterations=    17 aa      1.07879        -1.16310         1.17358    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59628318     iterations=     7 aa     -1.18649        -2.34577        -1.41251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46007774     iterations=    17 aa      1.05912        0.845210         2.86640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01985944     iterations=     6 aa     0.270401        0.843341        -1.41173    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59628318     iterations=    18 aa    -0.251593         1.04814        -1.27760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81278931     iterations=    10 aa     -1.87987        -1.44117        -2.19967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46007774     iterations=    18 aa     -1.71342         1.48481        0.212102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46007774     iterations=    16 aa    -0.836022         2.11689       -0.298748    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59628318     iterations=    10 aa      1.68238        -1.32951       -0.413693E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46007774     iterations=    16 aa     0.565525         2.37188       -0.896756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34153911     iterations=    17 aa     -1.40586       -0.943841        -1.57081    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69593227     iterations=    10 aa    -0.524605        -1.01579        0.568357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28809684     iterations=    11 aa     -2.10326        -1.11804       -0.518449    
guidesymopt> BEST orientation guidesym value     -20.69593227     for aa    -0.5246053183        -1.015792658        0.5683569438     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4989254     RMS=    0.6459337386E-02
guidesymcheck> mean and sd:         0.4451534680        0.3039546995 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4381378056        0.2865537162 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8641 E=    -119.798612603600     steps=  125 RMS= 0.68458E-02 Markov E=    -120.498925407273     t=      529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8642 E=    -120.498415513427     steps=   52 RMS= 0.77139E-02 Markov E=    -120.498925407273     t=      529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8643 E=    -119.893221272269     steps=   97 RMS= 0.62501E-02 Markov E=    -120.498415513427     t=      529.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8644 E=    -120.534791936273     steps=   96 RMS= 0.74714E-02 Markov E=    -120.498415513427     t=      529.3
guidesymopt> initial guidesym value for identity orientation=    -19.78918659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37563199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35399992     iterations=    13 aa     0.907748         1.03697        -2.51251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08211509     iterations=    16 aa     -1.11197         1.03735         1.50713    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51889811     iterations=    13 aa     -1.28476        0.358369        -1.87145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01273912     iterations=    15 aa    -0.802454E-01   -0.188015        0.495335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11050186     iterations=    13 aa     0.199069         1.18711        -1.00079    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09666070     iterations=    10 aa      1.49213         1.54970        0.933835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02250419     iterations=    13 aa      1.93453         1.43508        0.323201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90816271     iterations=    18 aa     0.911213         2.03808       -0.939685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10167919     iterations=    14 aa     -1.76194       -0.577993        -1.91904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10167919     iterations=     7 aa     -1.12448         1.36533         1.03824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16515861     iterations=    11 aa      1.71327        0.443170        0.709101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37563199     iterations=    11 aa     -3.08868        -1.08332        -1.41606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26100196     iterations=     9 aa     -1.85887         1.71738        -1.20719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06879842     iterations=    10 aa    -0.431248         2.52740        0.707814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37563199     iterations=    18 aa     -1.38644        -2.28996        -1.29377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37563199     iterations=    14 aa     -1.02155       -0.123116         1.57835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24141347     iterations=    11 aa    -0.536774         2.03951       -0.612888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09666070     iterations=     8 aa      1.82606        0.950911        0.546370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10167919     iterations=    13 aa      1.85863        0.744411        -1.69844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80743475     iterations=     9 aa     -1.16035        -1.98573         1.89991    
guidesymopt> BEST orientation guidesym value     -20.51889811     for aa     -1.284763839        0.3583685847        -1.871447172     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5347919     RMS=    0.7471374538E-02
guidesymcheck> mean and sd:         0.4872971350        0.3799799225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1727532927        2.1727532927       -3.0092343935
guidesymcheck> mean and sd:         0.5081676543        0.4130158675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.3368506526        3.2948475615       -3.0177848525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8645 E=    -119.704577655444     steps=   75 RMS= 0.75503E-02 Markov E=    -120.534791936273     t=      529.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8646 E=    -119.955243933226     steps=  101 RMS= 0.76326E-02 Markov E=    -120.534791936273     t=      529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8647 E=    -120.535165968604     steps=   63 RMS= 0.64201E-02 Markov E=    -120.534791936273     t=      529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8648 E=    -119.359072118796     steps=   87 RMS= 0.57931E-02 Markov E=    -120.535165968604     t=      529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8649 E=    -120.539824031692     steps=   58 RMS= 0.68942E-02 Markov E=    -120.535165968604     t=      529.6
guidesymopt> initial guidesym value for identity orientation=    -19.84122690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38119271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60343859     iterations=    14 aa    -0.588841       -0.964334        0.363062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99482674     iterations=    15 aa     -1.58976         1.40618       -0.324894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68662486     iterations=    12 aa     -1.61683        -1.48958        -2.05807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03580374     iterations=     9 aa    -0.161034       -0.890216         1.55149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13536427     iterations=     8 aa     -1.91848         2.09471         1.03932    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68662486     iterations=    15 aa     -1.53985        0.435258         1.02428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78777640     iterations=    10 aa     -1.15799        -1.19820        0.722571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99482674     iterations=     9 aa    -0.332632        -1.35702        -2.39653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68662486     iterations=     7 aa     -1.03486         1.10195        0.167900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17406403     iterations=     9 aa     0.491780         2.24493        0.261964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03551339     iterations=    14 aa    -0.208347       -0.102621        -1.41658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01394043     iterations=    14 aa     -1.69086         2.06989       -0.465043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13536427     iterations=     8 aa      2.58796        0.863895E-01   -0.738828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25585077     iterations=    10 aa     -1.07138        -2.05202        0.637744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18244474     iterations=    11 aa    -0.793950        -1.98228       -0.951754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84209193     iterations=     5 aa     0.344549         2.16430        -1.80251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96837673     iterations=     8 aa     -1.32016         1.55162         1.56741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13726521     iterations=    12 aa     0.349925        -1.45183        0.399393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01394043     iterations=    10 aa     -2.37038         1.07021       -0.149094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36701616     iterations=    17 aa     0.492753E-01     1.07051        -1.35439    
guidesymopt> BEST orientation guidesym value     -20.60343859     for aa    -0.5888414461       -0.9643336756        0.3630621091     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5398240     RMS=    0.6894151709E-02
guidesymcheck> mean and sd:         0.4791206793        0.3747512748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.0482575752        2.0482575752       -2.9889328297
guidesymcheck> mean and sd:         0.5022289968        0.3935394700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.0805448955        3.0396217391       -3.0483115609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8650 E=    -119.221217197601     steps=  116 RMS= 0.78966E-02 Markov E=    -120.539824031692     t=      529.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8651 E=    -120.532928281084     steps=   70 RMS= 0.77483E-02 Markov E=    -120.539824031692     t=      529.7
guidesymopt> initial guidesym value for identity orientation=    -19.82454743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36887657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04600607     iterations=     8 aa      1.69994         2.22301        0.493859E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96742243     iterations=     6 aa    -0.584717         2.87261       -0.214636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88688513     iterations=     5 aa     -1.21121        -1.09553        0.339074E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35537424     iterations=    14 aa     0.359864         2.35735       -0.846408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99690074     iterations=    12 aa    -0.504646        -2.28578        0.284181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39055849     iterations=    10 aa     0.103308         1.10034         1.33723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99154297     iterations=    18 aa    -0.868177        -1.13361         1.05637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36887657     iterations=    14 aa     0.972008        -2.02774       -0.392642    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39055849     iterations=    12 aa     0.481801        0.914632        0.631542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36887657     iterations=    12 aa     -1.59158        -2.19343        -1.33321    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.39055849     iterations=    17 aa     0.385356E-01     1.12067         1.44277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84635919     iterations=    11 aa     -1.58227        -1.99592       -0.588308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17258289     iterations=    12 aa    -0.792551       -0.428961        -1.16049    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39055849     iterations=    11 aa    -0.460068         1.19309         2.14351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09005624     iterations=    11 aa      1.34048        0.769912        -1.61267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22260049     iterations=     8 aa     -2.30804        0.495650       -0.750323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91027259     iterations=    10 aa      1.31434        -2.78592        0.133797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35537424     iterations=     9 aa     0.797536       -0.474078        0.689988    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39055849     iterations=     9 aa    -0.209810        -2.24403        0.842999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04600607     iterations=    10 aa    -0.110679       -0.337969        0.867077    
guidesymopt> BEST orientation guidesym value     -20.39055849     for aa     0.4818005196        0.9146322453        0.6315422905     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5329283     RMS=    0.7748347316E-02
guidesymcheck> mean and sd:         0.4985817000        0.3449578255 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5037723604        0.3626941640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7868600680        2.4793509509       -3.5041830045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8652 E=    -119.531381808103     steps=   97 RMS= 0.75713E-02 Markov E=    -120.532928281084     t=      529.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8653 E=    -119.001286875284     steps=  114 RMS= 0.74357E-02 Markov E=    -120.532928281084     t=      529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8654 E=    -119.827624343607     steps=   88 RMS= 0.78235E-02 Markov E=    -120.532928281084     t=      529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8655 E=    -118.333856129393     steps=  107 RMS= 0.76433E-02 Markov E=    -120.532928281084     t=      530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8656 E=    -119.322151907858     steps=  106 RMS= 0.60485E-02 Markov E=    -120.532928281084     t=      530.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8657 E=    -119.591831579056     steps=   96 RMS= 0.76379E-02 Markov E=    -120.532928281084     t=      530.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8658 E=    -120.065783871721     steps=  132 RMS= 0.74932E-02 Markov E=    -120.532928281084     t=      530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8659 E=    -120.404482778263     steps=   61 RMS= 0.75903E-02 Markov E=    -120.532928281084     t=      530.2
guidesymopt> initial guidesym value for identity orientation=    -19.86641102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41382033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41382033     iterations=    15 aa    -0.921132       -0.894245         2.69630    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41382033     iterations=    12 aa    -0.972058       -0.674888         2.41724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36906014     iterations=    10 aa     0.712052         2.18935        0.996081E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07101119     iterations=    13 aa    -0.671681         1.24187        -2.06630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95548794     iterations=     8 aa     0.828452        -2.77553        0.115223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37297934     iterations=    13 aa    -0.805153         2.06726       -0.340793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07101119     iterations=    10 aa     -1.02776        0.642095        -1.19115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05457517     iterations=     6 aa      1.49728         1.17143         1.27441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24850402     iterations=    13 aa      1.61477         1.69284        0.189107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35392806     iterations=    15 aa    -0.206959        -2.28588       -0.878335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04044751     iterations=    11 aa    -0.595324        -1.65137       -0.316949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37297934     iterations=    11 aa     0.292684         2.32707       -0.860760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07101119     iterations=     7 aa     -1.12353        0.239283       -0.577518    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41382033     iterations=    10 aa    -0.995561       -0.489711         2.15476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39431204     iterations=     9 aa     -2.20052       -0.257745       -0.723760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07101119     iterations=    30 aa      1.89322        0.719584        0.315976    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.41382033     iterations=    12 aa     0.674582        -2.22627       -0.588329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05457517     iterations=    13 aa      1.22482         1.63205         1.61108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00171984     iterations=     8 aa     0.314053        -1.71875         1.51666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96717489     iterations=    10 aa     -1.17673       -0.800636        -1.59036    
guidesymopt> BEST orientation guidesym value     -20.41382033     for aa    -0.9211316569       -0.8942445848         2.696303569     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4044828     RMS=    0.7590328966E-02
guidesymcheck> mean and sd:         0.4822964275        0.2927446147 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4699628124        1.4699628124       -3.3697934207
guidesymcheck> mean and sd:         0.5042930533        0.3398338578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8156875608        2.4116216896       -3.2730428793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8660 E=    -119.943737504977     steps=  137 RMS= 0.61592E-02 Markov E=    -120.404482778263     t=      530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8661 E=    -118.696814842985     steps=   96 RMS= 0.71529E-02 Markov E=    -120.404482778263     t=      530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8662 E=    -120.414038731454     steps=   95 RMS= 0.64755E-02 Markov E=    -120.404482778263     t=      530.5
guidesymopt> initial guidesym value for identity orientation=    -19.83745172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65763584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40129944     iterations=     9 aa      1.13675       -0.664902        -2.26348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20541647     iterations=    10 aa    -0.157245        0.604202        -1.29240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13798392     iterations=    10 aa     -1.25382        0.258029       -0.187914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46839335     iterations=    16 aa      1.10776       -0.175952E-01     1.57331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58629630     iterations=    19 aa      1.72057         1.05824       -0.356706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12661314     iterations=    11 aa    -0.282979         1.57938        -2.43185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29175416     iterations=    13 aa     0.599816        0.460457        -1.26655    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65763584     iterations=    12 aa    -0.585637        0.787486       -0.365248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58629630     iterations=    21 aa     0.649285E-01    -1.25334         1.39407    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65763584     iterations=    13 aa     -1.09026       -0.155104         1.59219    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65763584     iterations=    17 aa    -0.885727        0.435479        0.506523    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65763584     iterations=    13 aa      1.39799        -1.66040       -0.158771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13798392     iterations=     8 aa     -1.07446        0.791622       -0.925638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93203687     iterations=    14 aa    -0.780979E-01    0.259433        -1.60572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09094821     iterations=     7 aa      2.24951       -0.504898         1.96089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01226443     iterations=     8 aa    -0.690365         1.71992        -2.26282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35450274     iterations=     8 aa    -0.809733        -2.24175        0.274722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43875454     iterations=    12 aa    -0.302869         2.51981        0.650541    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65763584     iterations=    10 aa      2.31661        0.246438        0.919005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58629630     iterations=    10 aa      2.18638       -0.964126        -1.45092    
guidesymopt> BEST orientation guidesym value     -20.65763584     for aa    -0.8857265961        0.4354793003        0.5065228436     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4140387     RMS=    0.6475465438E-02
guidesymcheck> mean and sd:         0.4432078765        0.3004773866 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3447789301        1.3447789301       -3.7115589822
guidesymcheck> mean and sd:         0.4386718940        0.3237593117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9880568783        3.0711737206       -3.5694184601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8663 E=    -120.188528933123     steps=  133 RMS= 0.69140E-02 Markov E=    -120.414038731454     t=      530.6
guidesymopt> initial guidesym value for identity orientation=    -20.05455585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95392478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70616291     iterations=    16 aa      1.15438       -0.236503        -1.67067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44140311     iterations=    11 aa      1.54397         1.33734        0.859473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68062747     iterations=    11 aa    -0.635308       -0.978464        0.241016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85746918     iterations=    23 aa    -0.107841        -1.67779        0.115431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85746918     iterations=     9 aa    -0.416999         1.43988        0.686096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12558199     iterations=     8 aa     0.441431        -1.75096        -2.09439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53718585     iterations=    10 aa     0.412971       -0.337993        0.928273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56270146     iterations=    17 aa      2.54232       -0.789184        -2.01956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53718585     iterations=    16 aa     -2.87633       -0.186032        0.713029    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95916391     iterations=    14 aa     -2.17796       -0.557173         1.15936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55035506     iterations=    17 aa      1.46200         1.69309        0.749198    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99497776     iterations=    12 aa      2.53109        -1.28379        -1.10165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23994141     iterations=     8 aa      2.42401        -1.12663         1.21180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42402294     iterations=    10 aa     -2.36547       -0.520862        0.136228E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95392478     iterations=    11 aa      1.14403        0.256354         2.00071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69676872     iterations=     9 aa    -0.900469         1.31961         1.78810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44304880     iterations=    11 aa     0.319080       -0.148317        0.254774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68062747     iterations=    11 aa     -1.16267       -0.365810       -0.974875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29335692     iterations=     8 aa      1.22894       -0.851729       -0.113603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72307413     iterations=    22 aa      1.62949         1.60351        0.900824E-01
guidesymopt> BEST orientation guidesym value     -20.99497776     for aa      2.531092479        -1.283792426        -1.101652104     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1885289     RMS=    0.6913982931E-02
guidesymcheck> mean and sd:         0.4647907573        0.3308378542 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4822867907        0.3977743382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2875646116        2.5074214004       -3.5596518622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8664 E=    -120.287490087152     steps=   70 RMS= 0.78941E-02 Markov E=    -120.188528933123     t=      530.7
guidesymopt> initial guidesym value for identity orientation=    -20.17592500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95498958    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87192527     iterations=    18 aa    -0.945544E-03     2.20168        0.942350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78732707     iterations=     6 aa    -0.527417        0.996450        -2.72575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37388786     iterations=    15 aa      1.57843       -0.793352        -1.53741    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00398694     iterations=    14 aa      1.62118        -1.32258        0.897133E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05279859     iterations=    26 aa     0.806595       -0.625607        0.401732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41760523     iterations=    11 aa    -0.241480       -0.779215       -0.911513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58287127     iterations=     6 aa     0.735153        -2.23318        0.563040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58287127     iterations=    13 aa     0.217878        0.829534       -0.441165E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77608875     iterations=    17 aa     -1.79079         2.07918         1.00761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78732707     iterations=     9 aa    -0.625650       -0.482354        0.519132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95498958     iterations=    12 aa    -0.620834        -1.25825        -2.29440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60133853     iterations=    14 aa     -1.84771        -2.25419       -0.210048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41760523     iterations=    12 aa     -2.57686        0.610439         1.00515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77608875     iterations=     8 aa     0.458505       -0.769936         2.06088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54556031     iterations=     8 aa      2.06014       -0.798763         1.30017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39300549     iterations=     7 aa     -1.18589       -0.165365        0.519218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78732707     iterations=    17 aa    -0.283335       -0.834025         1.62300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78732707     iterations=    10 aa      1.49650         1.90024        0.495003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70207698     iterations=    15 aa      1.23953        0.503514       -0.988124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97095384     iterations=    15 aa     -1.79108        -1.38395        0.198997E-01
guidesymopt> BEST orientation guidesym value     -21.05279859     for aa     0.8065948519       -0.6256066116        0.4017321940     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2874901     RMS=    0.7894146805E-02
guidesymcheck> mean and sd:         0.4212547337        0.2849263212 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4149714264        0.2968155100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3894502952        2.5904743199       -3.3739576637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8665 E=    -120.412293282235     steps=   84 RMS= 0.69798E-02 Markov E=    -120.287490087152     t=      530.7
guidesymopt> initial guidesym value for identity orientation=    -20.18610199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04475895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32474946     iterations=     8 aa      1.28413       -0.733377         1.97720    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58966840     iterations=    10 aa     0.862494        -1.37466       -0.464849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00434130     iterations=    11 aa     -1.12176        0.101877         1.21399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85832128     iterations=    15 aa    -0.359251         2.73918         1.06883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00434130     iterations=     8 aa     -1.13478        -2.22135        -1.38288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56064721     iterations=    14 aa      1.46899        -1.99306        0.947689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93682220     iterations=    13 aa     -1.72402        -1.42765        0.447783E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85832128     iterations=    20 aa     0.328007        -1.06475         2.78617    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93682220     iterations=    13 aa     0.326114        0.893857         1.05903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74364941     iterations=    14 aa     0.407930        -1.84343        0.103586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00434130     iterations=     9 aa    -0.925525        -2.25836        -1.31451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51704251     iterations=    12 aa      2.49530        0.117345        0.448247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00434130     iterations=    16 aa     -1.15759       -0.335581E-01     1.42569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86294708     iterations=    10 aa     -1.19936        0.465755E-01    -1.54736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51726619     iterations=     6 aa    -0.748060        -1.22532         1.89681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67395791     iterations=    12 aa     0.944544        -1.52905        0.887853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38396112     iterations=     8 aa     -1.79088        0.471511         1.12194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74364941     iterations=     9 aa     0.933869        -1.67501        0.498449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33653944     iterations=    15 aa    -0.879689         1.88582        -1.69587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51726619     iterations=    14 aa     -1.18390        0.111338       -0.204692E-01
guidesymopt> BEST orientation guidesym value     -21.04475895     for aa      1.021827365       -0.3345465121        0.9291144321     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4122933     RMS=    0.6979778043E-02
guidesymcheck> mean and sd:         0.4232599280        0.2936791167 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4204165040        0.2926538337 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8666 E=    -119.781917927865     steps=   66 RMS= 0.45317E-02 Markov E=    -120.412293282235     t=      530.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8667 E=    -119.478004114450     steps=   63 RMS= 0.53185E-02 Markov E=    -120.412293282235     t=      530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8668 E=    -120.413068289782     steps=   84 RMS= 0.67320E-02 Markov E=    -120.412293282235     t=      530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8669 E=    -120.269026192053     steps=   69 RMS= 0.64653E-02 Markov E=    -120.413068289782     t=      531.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8670 E=    -120.669387809373     steps=   80 RMS= 0.78013E-02 Markov E=    -120.413068289782     t=      531.0
guidesymopt> initial guidesym value for identity orientation=    -20.22309913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04615081    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04769495     iterations=    19 aa    -0.449602        -2.31859        0.754937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46348824     iterations=    16 aa     -2.83692        0.405771        0.418455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91147450     iterations=    10 aa    -0.397264       -0.579764       -0.215084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82890030     iterations=     9 aa      1.01056         1.99102        0.338072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38136244     iterations=    13 aa     0.877222         1.62593         1.22806    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04769495     iterations=     9 aa     -1.35776        -1.80623        0.292533    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04769495     iterations=    18 aa     0.638470        0.635317        0.239670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76545817     iterations=    15 aa    -0.968827E-02   -0.979581         2.23011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02818009     iterations=     9 aa     0.666001        -2.05875       -0.626019    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04769495     iterations=    13 aa     0.992423       -0.396154        -1.90507    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04769495     iterations=    10 aa    -0.813681        -2.16482        0.589309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61228878     iterations=    13 aa     -2.26478       -0.173971        -1.95021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02818009     iterations=     8 aa     0.855429        -1.96365       -0.512828    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04769495     iterations=    14 aa     0.225134        0.940893         1.26452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44329925     iterations=    12 aa     0.420288         1.77645        -1.64640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87151896     iterations=    13 aa      2.21446        -1.01821        -1.39151    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04615081     iterations=    22 aa    -0.675470        -1.29278        -2.31725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48065612     iterations=     7 aa      2.16121        0.802038E-01    -1.80451    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04769495     iterations=    10 aa    -0.990202        -2.06763        0.500347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68107065     iterations=    10 aa    -0.388765        0.129150         2.59633    
guidesymopt> BEST orientation guidesym value     -21.04769495     for aa    -0.4496024141        -2.318591868        0.7549373648     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6693878     RMS=    0.7801266250E-02
guidesymcheck> mean and sd:         0.4741389305        0.3792321152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6464719800        1.6464719800       -3.4818521907
guidesymcheck> mean and sd:         0.4479068240        0.3670207317 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.1118536017        3.2841270110       -3.5431814075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8671 E=    -120.165176907882     steps=  101 RMS= 0.73363E-02 Markov E=    -120.669387809373     t=      531.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8672 E=    -118.859544145475     steps=  115 RMS= 0.79390E-02 Markov E=    -120.669387809373     t=      531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8673 E=    -119.008396807874     steps=   85 RMS= 0.74864E-02 Markov E=    -120.669387809373     t=      531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8674 E=    -120.668534542736     steps=  109 RMS= 0.74828E-02 Markov E=    -120.669387809373     t=      531.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8675 E=    -120.667065191898     steps=   61 RMS= 0.75435E-02 Markov E=    -120.668534542736     t=      531.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8676 E=    -120.256292238784     steps=  123 RMS= 0.74836E-02 Markov E=    -120.667065191898     t=      531.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8677 E=    -119.755772969564     steps=  114 RMS= 0.71066E-02 Markov E=    -120.667065191898     t=      531.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8678 E=    -120.668294614899     steps=   47 RMS= 0.74700E-02 Markov E=    -120.667065191898     t=      531.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8679 E=    -118.716699385958     steps=  126 RMS= 0.56965E-02 Markov E=    -120.668294614899     t=      531.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8680 E=    -119.680310438353     steps=   65 RMS= 0.66773E-02 Markov E=    -120.668294614899     t=      531.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8681 E=    -120.504347639245     steps=   69 RMS= 0.70659E-02 Markov E=    -120.668294614899     t=      531.6
guidesymopt> initial guidesym value for identity orientation=    -20.10623066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78005761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96354397     iterations=    17 aa    -0.670286        -2.22578        0.650031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56980929     iterations=     8 aa    -0.331087         1.52729        -2.21131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35433414     iterations=    15 aa      1.94766       -0.292045         2.10253    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96354397     iterations=    11 aa     0.708848        0.558094        0.761085E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56773713     iterations=    16 aa      1.61345         1.71426        0.441730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81311000     iterations=     9 aa    -0.822357        0.715701       -0.433852E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81311000     iterations=     8 aa    -0.122297         1.19070        -1.38336    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96354397     iterations=    14 aa      1.01820        -2.43319         1.23255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79210252     iterations=    26 aa     -1.72915         1.06021        0.194117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81311000     iterations=    14 aa     0.929770         1.27325        -2.59544    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96354397     iterations=    11 aa     -2.14776       -0.719545       -0.365501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81311000     iterations=    18 aa      2.00804         1.47169         1.46390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50289194     iterations=     8 aa      1.56695         1.88850       -0.179096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81311000     iterations=    25 aa     -1.28923        -2.20222        -1.52684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79210252     iterations=    19 aa    -0.317669E-01     2.19627        -1.03566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78005761     iterations=    11 aa    -0.831842       -0.705655       -0.175806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59023394     iterations=    11 aa     0.929953         1.53299       -0.416035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79210252     iterations=    11 aa      1.21415        0.798610         2.22735    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96354397     iterations=    20 aa     0.953392       -0.733215        -2.40430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42343019     iterations=    14 aa    -0.150138       -0.154135         3.02480    
guidesymopt> BEST orientation guidesym value     -20.96354397     for aa    -0.6702861834        -2.225780968        0.6500311212     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5043476     RMS=    0.7065946568E-02
guidesymcheck> mean and sd:         0.4747579492        0.4040577700 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.8575434291        1.8575434291       -3.4987220412
guidesymcheck> mean and sd:         0.4394126293        0.3550934968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0500271056        3.5420891533       -3.6083943589
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8682 E=    -120.269350083008     steps=   90 RMS= 0.69731E-02 Markov E=    -120.504347639245     t=      531.7
guidesymopt> initial guidesym value for identity orientation=    -20.02210471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38116369    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52816028     iterations=     7 aa      2.28770         1.39574        0.816565    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59153418     iterations=    16 aa     0.343801       -0.789001       -0.863557    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04368803     iterations=    12 aa     -2.34142         1.29248        -1.29499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59153418     iterations=    13 aa    -0.580723        -3.26370         1.26790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52013957     iterations=     7 aa     0.891569         2.26699        -1.11884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34253856     iterations=    15 aa     -1.43472         3.07077       -0.221141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66432404     iterations=     8 aa    -0.940054        0.171177         1.02971    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04368803     iterations=     8 aa    -0.624552        -2.17623        0.453546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38116369     iterations=    16 aa    -0.159488         1.00494       -0.631060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38116369     iterations=     8 aa      2.48132        0.491378         1.31540    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04368803     iterations=    15 aa     -2.10816       -0.862365       -0.523856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52816028     iterations=    15 aa     0.851907        -2.42760       -0.615285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67849892     iterations=     8 aa    -0.286484         1.80924        0.574142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34253856     iterations=    10 aa    -0.162823E-01    0.286136        0.178088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48093826     iterations=    14 aa     0.846601        -1.32577        0.646312    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04368803     iterations=     9 aa     0.793885        -2.33651         1.04070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34253856     iterations=    10 aa     0.511164        -2.81449        0.869216E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48384759     iterations=    20 aa    -0.161639        -1.54206       -0.237014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59153418     iterations=    29 aa     0.910846        0.490549E-01     1.41369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40203158     iterations=     9 aa    -0.809459         2.21647        0.512577    
guidesymopt> BEST orientation guidesym value     -21.04368803     for aa     -2.341422439         1.292484312        -1.294993900     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2693501     RMS=    0.6973056626E-02
guidesymcheck> mean and sd:         0.4345534088        0.3598534108 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2249627067        2.2249627067       -2.7320894757
guidesymcheck> mean and sd:         0.4611393385        0.3814033205 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.6413180428        2.7690071579       -3.4484376133
      32        1.9597318579        4.1846945646       -2.7320894757
guidesymcheck> suggest replacing atom       32 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8683 E=     -119.8270510824 steps=   75 RMS= 0.72433E-02                               t=      531.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8684 E=     -120.0863083437 steps=   52 RMS= 0.70553E-02                               t=      531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8685 E=    -119.117851125243     steps=  105 RMS= 0.60504E-02 Markov E=    -120.269350083008     t=      531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8686 E=    -120.493534585196     steps=   69 RMS= 0.68962E-02 Markov E=    -120.269350083008     t=      531.9
guidesymopt> initial guidesym value for identity orientation=    -19.64206877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13558511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08504890     iterations=     9 aa     0.993170        0.782625E-01     2.56350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08504890     iterations=    10 aa    -0.111552       -0.741003       -0.835318    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96092097     iterations=     9 aa    -0.311786         1.03911         1.79566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22066879     iterations=    29 aa     0.481828       -0.676245       -0.551496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26167443     iterations=     7 aa     0.862656       -0.552481        0.570197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22066879     iterations=    15 aa     0.852395       -0.101503         1.01795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33373608     iterations=    12 aa      1.15318        -2.07436       -0.233202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75481820     iterations=     8 aa      2.39750         1.45743       -0.613997E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33533210     iterations=     8 aa      1.45170       -0.879075         2.05076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74580743     iterations=    10 aa     -1.51504        -1.36832         1.88744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74580743     iterations=    12 aa      1.43356         1.33126         1.98038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40721433     iterations=    13 aa      2.18081         1.42820         1.25647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96481966     iterations=     8 aa    -0.256033        0.222865         1.90147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33742364     iterations=    17 aa      2.09604       -0.132169        0.762038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33742364     iterations=    11 aa     -1.10109        -1.17968         2.54144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31957870     iterations=    16 aa      1.15422         1.65524        0.272944    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96092097     iterations=    12 aa     0.758545E-01    0.983362         1.12786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06563488     iterations=    10 aa      2.24124        0.335934       -0.283218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26167443     iterations=     9 aa      1.67219         1.99705        -1.41368    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96092097     iterations=     7 aa     0.722836        0.593551       -0.362360    
guidesymopt> BEST orientation guidesym value     -20.96092097     for aa     0.7585450609E-01    0.9833615588         1.127857456     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4935346     RMS=    0.6896207066E-02
guidesymcheck> mean and sd:         0.4421460167        0.3614644869 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5428141023        1.5428141023       -3.5164732625
      32        1.5970403085        1.5970403085       -2.5676974773
guidesymcheck> suggest replacing atom       32 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8687 E=     -120.3906259838 steps=   63 RMS= 0.68946E-02                               t=      532.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8688 E=     -119.5078500807 steps=   45 RMS= 0.70761E-02                               t=      532.0
guidesymcheck> mean and sd:         0.4349304724        0.3692156191 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.6855415886        3.2825818971       -2.7526625343
      64        1.7246527402        2.1154348980       -2.7589265805
guidesymcheck> suggest replacing atom       64 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8689 E=     -120.1011830849 steps=   68 RMS= 0.65682E-02                               t=      532.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8690 E=     -119.8135538230 steps=   53 RMS= 0.73494E-02                               t=      532.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8691 E=    -118.117749805401     steps=   75 RMS= 0.60434E-02 Markov E=    -120.493534585196     t=      532.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8692 E=    -120.160449014178     steps=  130 RMS= 0.66329E-02 Markov E=    -120.493534585196     t=      532.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8693 E=    -118.747371857671     steps=   86 RMS= 0.77517E-02 Markov E=    -120.493534585196     t=      532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8694 E=    -120.493497721855     steps=   60 RMS= 0.58565E-02 Markov E=    -120.493534585196     t=      532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8695 E=    -120.493298086085     steps=   63 RMS= 0.68444E-02 Markov E=    -120.493497721855     t=      532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8696 E=    -120.493611286134     steps=   88 RMS= 0.52295E-02 Markov E=    -120.493298086085     t=      532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8697 E=    -120.179930886490     steps=   86 RMS= 0.70946E-02 Markov E=    -120.493611286134     t=      532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8698 E=    -120.492137642412     steps=   92 RMS= 0.76930E-02 Markov E=    -120.493611286134     t=      532.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8699 E=    -117.888300540204     steps=  120 RMS= 0.60283E-02 Markov E=    -120.492137642412     t=      532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8700 E=    -119.877975038473     steps=   89 RMS= 0.71809E-02 Markov E=    -120.492137642412     t=      532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8701 E=    -120.119888561782     steps=   71 RMS= 0.64705E-02 Markov E=    -120.492137642412     t=      532.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8702 E=    -119.509253018161     steps=   94 RMS= 0.77872E-02 Markov E=    -120.492137642412     t=      532.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8703 E=    -120.020824658634     steps=  136 RMS= 0.76721E-02 Markov E=    -120.492137642412     t=      532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8704 E=    -118.823020323281     steps=  157 RMS= 0.57826E-02 Markov E=    -120.492137642412     t=      532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8705 E=    -118.906378490809     steps=   78 RMS= 0.74719E-02 Markov E=    -120.492137642412     t=      532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8706 E=    -119.722425232075     steps=   73 RMS= 0.77720E-02 Markov E=    -120.492137642412     t=      533.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8707 E=    -120.073044221863     steps=  111 RMS= 0.76566E-02 Markov E=    -120.492137642412     t=      533.0
guidesymopt> initial guidesym value for identity orientation=    -19.80836472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88972166    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03115310     iterations=    11 aa     -1.22015        -1.19816         1.03952    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48238057     iterations=    14 aa      1.65264        -2.21836         1.24430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06726773     iterations=    11 aa     -1.09711       -0.925684        0.444038    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48238057     iterations=    11 aa     -2.45150        0.352644       -0.890350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10337277     iterations=    22 aa      1.65377       -0.946874         1.88259    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54113447     iterations=     6 aa     0.623334        -2.04237       -0.767534    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54265721     iterations=    10 aa      2.11582       -0.290820        -1.07459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41834160     iterations=    11 aa     -1.64113         1.33713        0.296935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48238057     iterations=     9 aa     0.475768        0.713938        0.396526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03115310     iterations=    13 aa     -1.29263        -1.08350        0.922633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92702723     iterations=    10 aa    -0.928205        -1.74023        -1.85030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09680998     iterations=     7 aa    -0.932912        0.300415        -1.28590    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31235399     iterations=     9 aa     0.587486        -1.21838         1.59004    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53401596     iterations=     7 aa     -2.15593        -2.00930        -1.41148    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57723318     iterations=    13 aa     -1.03898       -0.326755       -0.928792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02461497     iterations=    14 aa    -0.865208       -0.642936        -1.52264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24672567     iterations=     9 aa     0.334774       -0.158019         2.84194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54265721     iterations=    10 aa     -1.94896         1.86807         1.79882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82057436     iterations=     9 aa    -0.148454E-01    0.135041        0.317643E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11955752     iterations=     8 aa     0.492776       -0.277842         1.95867    
guidesymopt> BEST orientation guidesym value     -20.57723318     for aa     -1.038979489       -0.3267547462       -0.9287924242     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0730442     RMS=    0.7656615583E-02
guidesymcheck> mean and sd:         0.4943257173        0.3777645700 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.4421614923        2.4421614923       -3.6279978529
guidesymcheck> mean and sd:         0.4723370133        0.3049962438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6565366686        4.0986981609       -3.6279978529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8708 E=    -119.380135219781     steps=   92 RMS= 0.67692E-02 Markov E=    -120.073044221863     t=      533.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8709 E=    -119.072789748290     steps=  117 RMS= 0.57895E-02 Markov E=    -120.073044221863     t=      533.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8710 E=    -118.561253032945     steps=  136 RMS= 0.78373E-02 Markov E=    -120.073044221863     t=      533.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8711 E=    -118.585788437797     steps=   99 RMS= 0.68622E-02 Markov E=    -120.073044221863     t=      533.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8712 E=    -119.705901791813     steps=   68 RMS= 0.60314E-02 Markov E=    -120.073044221863     t=      533.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8713 E=    -119.467673399343     steps=   81 RMS= 0.71654E-02 Markov E=    -120.073044221863     t=      533.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8714 E=    -119.977567440028     steps=  179 RMS= 0.71796E-02 Markov E=    -120.073044221863     t=      533.5
guidesymopt> initial guidesym value for identity orientation=    -20.00339628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44227030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68225418     iterations=    15 aa      1.37719        -1.65488       -0.287628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35743946     iterations=    13 aa     0.743249       -0.250356        -2.00643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95872481     iterations=    10 aa      1.06233         1.74986        -1.58498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37109302     iterations=    17 aa     0.383769       -0.354904       -0.157199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43706915     iterations=     7 aa     0.956462       -0.373687         1.02248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09202940     iterations=     7 aa     0.144303        -1.52767        -2.28296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56201601     iterations=     8 aa      1.16474        -2.10322       -0.398050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19133705     iterations=     7 aa    -0.365410       -0.536256        0.593272    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68225418     iterations=    14 aa    -0.465578        0.928188       -0.867596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33264408     iterations=     7 aa     0.559478E-02   -0.223349        0.934260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32885392     iterations=     8 aa     -1.72333        0.927077E-01   -0.185739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63731495     iterations=     8 aa     0.992426        0.327045        -1.05699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33264408     iterations=     6 aa    -0.297009        0.957170E-01    -2.86178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35743946     iterations=    11 aa     -2.31786         1.64893       -0.937301    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88540746     iterations=    11 aa      1.87232        -2.11341        -1.59294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63731495     iterations=    17 aa     -2.38789        0.474853        -1.16944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95318682     iterations=    12 aa     0.328779         2.48712         1.74473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63731495     iterations=     8 aa     -2.10013       -0.728606       -0.641808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23350107     iterations=    18 aa    -0.635551         1.43578        0.779864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63731495     iterations=    17 aa    -0.183162        -2.22299        0.672551    
guidesymopt> BEST orientation guidesym value     -20.88540746     for aa      1.872321889        -2.113413412        -1.592944672     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9775674     RMS=    0.7179642718E-02
guidesymcheck> mean and sd:         0.4418812513        0.3451148142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7018284840        1.7018284840       -3.3469130456
guidesymcheck> mean and sd:         0.4630340514        0.4003906829 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.6823457593        2.0368951916       -3.4204036615
      21        1.7390664886        3.4408949726       -3.3469130456
guidesymcheck> suggest replacing atom       21 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8715 E=     -119.1520061356 steps=   53 RMS= 0.55894E-02                               t=      533.6
guidesymcheck> suggest replacing atom       16 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8716 E=     -119.9390366339 steps=   83 RMS= 0.68823E-02                               t=      533.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8717 E=    -118.868513811252     steps=  149 RMS= 0.67590E-02 Markov E=    -119.977567440028     t=      533.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8718 E=    -120.008253641211     steps=   74 RMS= 0.70560E-02 Markov E=    -119.977567440028     t=      533.7
guidesymopt> initial guidesym value for identity orientation=    -20.03532422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59885160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24609735     iterations=    10 aa      1.45091        -1.42806        -1.69163    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62134356     iterations=    11 aa      1.54915        -1.37984       -0.102353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41615657     iterations=    11 aa    -0.992915         2.17674       -0.456687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17276445     iterations=    17 aa     -1.78681       -0.696069        -1.09871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34844990     iterations=    13 aa      1.20447        -2.88231        -1.04701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38334367     iterations=    26 aa     -1.47937         1.24162        0.911211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34844990     iterations=    13 aa      2.53146       -0.790218       -0.735761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11993519     iterations=    14 aa    -0.984864         1.03821       -0.703039    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62134356     iterations=    14 aa     0.176382         1.26600        -1.88974    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00578738     iterations=    14 aa    -0.533700         2.26094         1.10109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56386317     iterations=    21 aa     -1.44035        -1.75619        0.358830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41615657     iterations=    14 aa     -2.26725        0.705065        0.361794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42922362     iterations=    11 aa     -2.12885        -1.22050         1.56978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10598477     iterations=    12 aa     -1.25274        -1.88237         1.39596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43905682     iterations=     8 aa     -2.12870        0.689166        0.723943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99990648     iterations=     8 aa     -1.12929         1.53477         2.33984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38334367     iterations=    21 aa      1.69739         1.30964        -1.49043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59885160     iterations=     8 aa     0.549683        0.771502        0.790020E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17276445     iterations=    10 aa     -1.21987        -1.32141       -0.469319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11993519     iterations=    21 aa      1.57281       -0.762864       -0.935260E-01
guidesymopt> BEST orientation guidesym value     -21.00578738     for aa    -0.5336996686         2.260939979         1.101087916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0082536     RMS=    0.7055998345E-02
guidesymcheck> mean and sd:         0.4154596235        0.3090438123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5974864957        1.5974864957       -3.3118117411
guidesymcheck> mean and sd:         0.4449205665        0.3645410652 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6308132850        2.3779949534       -3.4289893523
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8719 E=    -120.126752134343     steps=  114 RMS= 0.74860E-02 Markov E=    -120.008253641211     t=      533.8
guidesymopt> initial guidesym value for identity orientation=    -20.04089727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65389976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18789419     iterations=     7 aa      1.83153        -2.35094       -0.207544E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20880572     iterations=    20 aa     -1.20663       -0.646387        -2.51510    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65389976     iterations=     9 aa     -1.25999        0.587094        -2.27884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72211174     iterations=     9 aa    -0.512111         1.38246       -0.147064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14192787     iterations=    19 aa     0.163230       -0.943846        -1.31837    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65389976     iterations=    23 aa     -1.12189       -0.205618        -1.21969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02014408     iterations=    15 aa     -1.04418         2.19157        0.298778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06821582     iterations=    13 aa    -0.348446E-01    -1.01822        -1.13069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25780132     iterations=    15 aa    -0.856074        -2.11542        0.387695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18789419     iterations=    10 aa    -0.105683        0.122758       -0.737937E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78357063     iterations=    14 aa     -1.50492       -0.596995         1.08614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14192787     iterations=    14 aa     0.890427       -0.207253        0.860844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46814438     iterations=    15 aa    -0.598801        0.837086       -0.156487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80540878     iterations=    13 aa     -1.61778         3.11835       -0.686145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20880572     iterations=    10 aa      1.26686        0.711534E-02     2.23132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18789419     iterations=    15 aa    -0.100851        0.126911       -0.152249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46814438     iterations=    24 aa     0.269230        -2.17582       -0.682343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76866755     iterations=    11 aa      1.21619       -0.722675        -1.39296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91683314     iterations=    12 aa     -1.90819        0.442074E-01    0.595299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49208023     iterations=    21 aa     0.420498         2.13789        0.976099    
guidesymopt> BEST orientation guidesym value     -20.65389976     for aa     -1.247537174        0.7738343384        -2.470281494     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1267521     RMS=    0.7486030207E-02
guidesymcheck> mean and sd:         0.4527339606        0.3758025121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.2566437905        2.2566437905       -3.3868957572
guidesymcheck> mean and sd:         0.4850488328        0.3830345430 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8720 E=    -120.266297946340     steps=   84 RMS= 0.79946E-02 Markov E=    -120.126752134343     t=      533.9
guidesymopt> initial guidesym value for identity orientation=    -20.05023964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55458945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19354893     iterations=     9 aa    -0.882296         3.06730        0.159501    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55458945     iterations=    17 aa      2.27908       -0.822752        -1.39001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19354893     iterations=    13 aa    -0.863606E-01    0.824250E-01    -1.09020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26173156     iterations=     6 aa     -1.94747         1.13260        0.221295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75753683     iterations=    11 aa     0.664543        0.204492        -2.27035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19354893     iterations=    33 aa      2.41923         1.88379        0.134090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26564410     iterations=    13 aa     0.471234E-01    -2.36597        0.777017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26173156     iterations=     8 aa     0.378916       -0.841589       -0.773476    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55458945     iterations=    11 aa     -1.20080       -0.108537        -1.41393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63932157     iterations=    11 aa     0.521137        -1.71606        -1.42954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90470984     iterations=    10 aa     -2.38685        -1.68444       -0.627252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40324697     iterations=    12 aa    -0.816223        0.634035        0.303501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17447218     iterations=    23 aa     0.101123       -0.979598       -0.369492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07426146     iterations=     8 aa     0.673116        -2.24856       -0.900738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05454397     iterations=    16 aa    -0.188518         2.56541       -0.171256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76292030     iterations=     9 aa     0.387567        0.364896E-01     1.85338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48263137     iterations=    12 aa     -1.03149        0.155481E-01    -1.01101    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55458945     iterations=    14 aa     0.618026         1.98881        0.475724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90486208     iterations=    13 aa     -1.30461        -1.06289        -1.03014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91360608     iterations=     8 aa    -0.698980        -1.21367        -1.23273    
guidesymopt> BEST orientation guidesym value     -20.55458945     for aa      2.279084321       -0.8227523247        -1.390013757     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2662979     RMS=    0.7994577553E-02
guidesymcheck> mean and sd:         0.4705922500        0.3390410860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5523353702        1.5523353702       -3.5415787900
guidesymcheck> mean and sd:         0.4627095628        0.3878901095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.6039063792        3.8388653647       -3.3703056150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8721 E=    -119.937773991688     steps=  116 RMS= 0.67237E-02 Markov E=    -120.266297946340     t=      534.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8722 E=    -119.354097919803     steps=  118 RMS= 0.78581E-02 Markov E=    -120.266297946340     t=      534.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8723 E=    -120.942930857319     steps=   86 RMS= 0.57264E-02 Markov E=    -120.266297946340     t=      534.2
guidesymopt> initial guidesym value for identity orientation=    -20.05643147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39440953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04766896     iterations=     9 aa    -0.855920         1.15243        0.228514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93910484     iterations=     9 aa     0.783386        0.910465        -1.62739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30229405     iterations=    16 aa    -0.162677         1.07701        -1.77008    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18613286     iterations=    12 aa    -0.547033        0.215353       -0.527408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29830044     iterations=     8 aa    -0.637205        -1.07275        -2.52048    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44004400     iterations=    15 aa     0.935567        -1.95711       -0.374347    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64722163     iterations=    12 aa     -1.55945        -1.63399       -0.695668E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94386338     iterations=    14 aa      1.89743         1.88836        0.219565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42118571     iterations=    11 aa     -1.06466       -0.301372       -0.729804    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16064558     iterations=    11 aa      3.06099       -0.290768        -1.02377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02518064     iterations=    10 aa     -2.18866         1.73343       -0.784129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26016168     iterations=    11 aa    -0.314729E-01   -0.164215         1.66071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18613286     iterations=    19 aa      1.57977         2.27679        0.725673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80354879     iterations=     7 aa     0.586902        -1.39083        -1.99365    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64722163     iterations=    14 aa    -0.534363E-01    0.966214         1.39744    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64722163     iterations=    11 aa     -1.14552        0.816801         2.96478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56178216     iterations=    11 aa    -0.637352       -0.878100        0.214136E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09366070     iterations=    15 aa    -0.994393E-01     2.11560        -1.54995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09366070     iterations=    13 aa    -0.316767        -1.76664        -2.19521    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64722163     iterations=    11 aa      1.06167       -0.593899        -2.52648    
guidesymopt> BEST orientation guidesym value     -20.64722163     for aa      1.061669009       -0.5938988699        -2.526478363     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9429309     RMS=    0.5726387770E-02
guidesymcheck> mean and sd:         0.4565455042        0.3715516335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8001466756        1.8001466756       -3.1583156223
guidesymcheck> mean and sd:         0.4329565036        0.3188211252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7840715240        3.5842181997       -3.1583156223
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8724 E=    -120.305168606953     steps=   82 RMS= 0.72490E-02 Markov E=    -120.942930857319     t=      534.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8725 E=    -120.497401664568     steps=   72 RMS= 0.65728E-02 Markov E=    -120.942930857319     t=      534.3
guidesymopt> initial guidesym value for identity orientation=    -19.89548339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08560380    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15943614     iterations=    11 aa    -0.329773         1.18640        0.490216    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91061028     iterations=    16 aa    -0.156698E-03    0.363143        -1.02593    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29974474     iterations=    14 aa     -1.17425       -0.878867        -2.67180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71568458     iterations=     8 aa    -0.348962         1.73843        -1.61339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75795342     iterations=    10 aa     -1.68691       -0.507345       -0.696035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87556708     iterations=    17 aa    -0.590017         1.07910         1.43047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94069661     iterations=     8 aa    -0.106715E-01    0.921357        -2.84378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08560380     iterations=    11 aa    -0.788703        0.357334         1.34470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11820934     iterations=    14 aa      1.78077        0.380927       -0.196280    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67156767     iterations=    11 aa     -2.45157        0.211856       -0.955802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40407516     iterations=     8 aa     0.100127         1.14462        -1.46613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42522700     iterations=    14 aa      1.03244       -0.245875E-01     1.28709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90154413     iterations=     8 aa      1.23571        -1.26723        -1.27208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42522700     iterations=     9 aa     -2.23763        0.332437        0.639458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34555105     iterations=    14 aa      2.07498       -0.204726E-01   -0.750887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40618085     iterations=    12 aa      2.18751        0.310201       -0.987476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90154413     iterations=    19 aa    -0.221092         2.10985        -2.19631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40618085     iterations=     6 aa    -0.863414       -0.693825       -0.517658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06294901     iterations=    14 aa     -2.44427        0.698772E-01    -2.13972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93961988     iterations=     8 aa     0.416473         1.60742       -0.602970    
guidesymopt> BEST orientation guidesym value     -20.67156767     for aa     -2.451568330        0.2118559249       -0.9558024936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4974017     RMS=    0.6572793181E-02
guidesymcheck> mean and sd:         0.4281752479        0.3270456486 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.4181215032        1.4181215032       -2.5985700140
      15        1.5099402826        1.5099402826       -3.7312599341
guidesymcheck> suggest replacing atom       15 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8726 E=     -119.8231504426 steps=   90 RMS= 0.75870E-02                               t=      534.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8727 E=     -120.2221323115 steps=  102 RMS= 0.76020E-02                               t=      534.4
guidesymcheck> mean and sd:         0.4533261146        0.3974661713 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.7378225619        3.0026316774       -3.1324116637
      35        1.7521265933        1.9976263718       -3.5466352618
guidesymcheck> suggest replacing atom       35 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8728 E=     -120.4982454511 steps=   84 RMS= 0.46531E-02                               t=      534.5
guidesymcheck> suggest replacing atom       32 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8729 E=     -119.6763924120 steps=   62 RMS= 0.73823E-02                               t=      534.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8730 E=    -119.277038080640     steps=  102 RMS= 0.76333E-02 Markov E=    -120.497401664568     t=      534.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8731 E=    -120.878991371486     steps=  213 RMS= 0.62536E-02 Markov E=    -120.497401664568     t=      534.7
guidesymopt> initial guidesym value for identity orientation=    -20.12869053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97076369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51440758     iterations=    14 aa      2.10969       -0.550316       -0.811857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51748646     iterations=    11 aa      1.38945        0.702979         1.19337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19269293     iterations=    11 aa    -0.812299         2.41477        -1.11344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71115975     iterations=    12 aa     -1.03242        0.191616         1.04325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32296188     iterations=    15 aa     -2.78322         1.62483        0.317153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51748646     iterations=    20 aa    -0.432612        -2.41886         2.14720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51440758     iterations=    22 aa    -0.350020         2.45763         1.41186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52852931     iterations=    12 aa    -0.852939E-01   -0.633924       -0.284591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71115975     iterations=     9 aa     0.218530        -2.25312       -0.811928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97076369     iterations=     8 aa    -0.184077        -2.40474        0.799874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42020522     iterations=     9 aa      2.12215       -0.237732E-01     2.13583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52852931     iterations=    11 aa    -0.856242       -0.192890        -2.60284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71115975     iterations=    14 aa    -0.471315        0.898882       -0.608017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21340711     iterations=    10 aa    -0.278086        0.676348        -1.81396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19269293     iterations=    10 aa     -1.95269        -1.31688        0.725827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71115975     iterations=    10 aa    -0.449833        0.912887       -0.653766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71115975     iterations=    18 aa     -1.12112       -0.693401         2.33753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47546008     iterations=    13 aa      2.50494       -0.826098        0.626030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42020522     iterations=    22 aa     0.370044        -1.52118        0.248762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19269293     iterations=    13 aa     0.789764       -0.479001       -0.822459    
guidesymopt> BEST orientation guidesym value     -20.97076369     for aa    -0.1840768236        -2.404740144        0.7998735466     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8789914     RMS=    0.6253558241E-02
guidesymcheck> mean and sd:         0.3876188681        0.2485719944 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4005423359        0.2654706193 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8732 E=    -120.687196111708     steps=   72 RMS= 0.65308E-02 Markov E=    -120.878991371486     t=      534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8733 E=    -120.113319414653     steps=  120 RMS= 0.78910E-02 Markov E=    -120.878991371486     t=      534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8734 E=    -120.877933730447     steps=   75 RMS= 0.65772E-02 Markov E=    -120.878991371486     t=      534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8735 E=    -120.878990507643     steps=   62 RMS= 0.60443E-02 Markov E=    -120.878991371486     t=      534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8736 E=    -120.878360685500     steps=   64 RMS= 0.68811E-02 Markov E=    -120.878990507643     t=      534.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8737 E=    -120.415414742805     steps=   77 RMS= 0.56089E-02 Markov E=    -120.878360685500     t=      535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8738 E=    -120.189887984990     steps=   59 RMS= 0.79808E-02 Markov E=    -120.878360685500     t=      535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8739 E=    -120.441678887284     steps=  125 RMS= 0.79358E-02 Markov E=    -120.878360685500     t=      535.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8740 E=    -119.959600742436     steps=  124 RMS= 0.79873E-02 Markov E=    -120.878360685500     t=      535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8741 E=    -120.878298222565     steps=   58 RMS= 0.58818E-02 Markov E=    -120.878360685500     t=      535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8742 E=    -118.223317742917     steps=  194 RMS= 0.68400E-02 Markov E=    -120.878298222565     t=      535.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8743 E=    -120.761938508857     steps=   67 RMS= 0.79564E-02 Markov E=    -120.878298222565     t=      535.3
guidesymopt> initial guidesym value for identity orientation=    -20.14599710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40772655    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62941912     iterations=     8 aa     0.945921         1.97087        0.361334    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70034813     iterations=    12 aa     0.404164        -1.06675         1.57330    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15942619     iterations=     7 aa     0.801625        0.334449       -0.630571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48575963     iterations=     8 aa     -1.00006         1.33919        0.902019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43851047     iterations=    11 aa     0.120745         1.56724         1.98736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25133066     iterations=    11 aa     0.838311E-01     1.13058         2.79140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54490959     iterations=    11 aa    -0.605555        0.317123         1.40656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70034813     iterations=     8 aa     0.382675        -1.06853         1.54098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55380635     iterations=    10 aa     -1.28334         1.17854       -0.670849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54490959     iterations=    11 aa     0.335199        0.622127        -1.64501    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15942619     iterations=     6 aa      1.27947        -2.37272         1.19090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43062668     iterations=     8 aa     -1.77215        0.597421E-01   -0.249202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40772655     iterations=    16 aa     -2.43360       -0.653906       -0.128368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55380635     iterations=    16 aa     -1.62924       -0.839935         1.12166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43685804     iterations=    10 aa     -2.10346       -0.504724        0.851566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21524979     iterations=     8 aa     0.356323        -1.46890         1.02612    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55380635     iterations=    14 aa     -1.35908         1.06688       -0.557375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43062668     iterations=     8 aa     -1.71294        0.614855       -0.694030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26078343     iterations=    10 aa      1.97703         1.47726         1.72536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40772655     iterations=    20 aa     0.596182        0.195895       -0.199138    
guidesymopt> BEST orientation guidesym value     -21.15942619     for aa     0.8016249384        0.3344488917       -0.6305706793     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7619385     RMS=    0.7956404024E-02
guidesymcheck> mean and sd:         0.3852304803        0.3391242243 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      31        1.4032093511        1.4032093511       -3.6161627899
      21        1.4196413063        1.4196413063       -3.4118458814
      64        1.6806953936        1.6806953936       -3.6887183632
guidesymcheck> suggest replacing atom       64 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8744 E=     -119.1420388280 steps=   53 RMS= 0.75760E-02                               t=      535.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8745 E=     -119.1124070037 steps=   53 RMS= 0.79600E-02                               t=      535.4
guidesymcheck> mean and sd:         0.3554454721        0.2554585248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8746 E=    -119.108675597688     steps=  131 RMS= 0.59574E-02 Markov E=    -120.761938508857     t=      535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8747 E=    -120.760747984153     steps=   62 RMS= 0.70092E-02 Markov E=    -120.761938508857     t=      535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8748 E=    -119.577913696004     steps=   82 RMS= 0.76633E-02 Markov E=    -120.760747984153     t=      535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8749 E=    -120.065088395901     steps=   87 RMS= 0.78372E-02 Markov E=    -120.760747984153     t=      535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8750 E=    -120.761089569396     steps=   76 RMS= 0.69068E-02 Markov E=    -120.760747984153     t=      535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8751 E=    -119.643831720674     steps=  159 RMS= 0.62378E-02 Markov E=    -120.761089569396     t=      535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8752 E=    -120.527116831313     steps=   87 RMS= 0.78876E-02 Markov E=    -120.761089569396     t=      535.8
guidesymopt> initial guidesym value for identity orientation=    -19.93248797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59321232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16947251     iterations=    10 aa     -1.32475        -1.35763        0.678315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53865389     iterations=    14 aa     0.883887         1.73535         2.09571    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86084308     iterations=    11 aa     -2.41528        0.259843       -0.834504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59321232     iterations=    17 aa     -1.51562         1.53846        0.126640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13081021     iterations=    12 aa     -2.37957        0.491132         1.66400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59321232     iterations=    15 aa     -2.34885       -0.746730E-02    0.991304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57629043     iterations=    13 aa    -0.223457        0.611452        0.259161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56745674     iterations=    16 aa     0.811236         2.08270        0.470901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59321232     iterations=    16 aa     0.358643       -0.932076       -0.552102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56745674     iterations=    10 aa    -0.723841       -0.611940       -0.136410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59321232     iterations=    12 aa     -2.36050       -0.755891E-01     1.01885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74034335     iterations=     9 aa    -0.285025        -2.37089        -1.10046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44042613     iterations=    10 aa     -1.48052         1.05311         1.49258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51898351     iterations=     9 aa     -1.24036        0.372106        -1.64761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07587689     iterations=     6 aa     0.385751        0.238035         2.15273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59321232     iterations=    11 aa      2.22952         1.67507        -1.49541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08920602     iterations=    12 aa     0.563083E-01     1.46965       -0.898562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44042613     iterations=     6 aa    -0.127563         1.58582        0.182937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39136225     iterations=     9 aa     0.606566        0.829164         1.84555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53865389     iterations=     9 aa    -0.755233        -2.13339         2.06133    
guidesymopt> BEST orientation guidesym value     -20.86084308     for aa     -2.415277642        0.2598433647       -0.8345038868     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5271168     RMS=    0.7887620612E-02
guidesymcheck> mean and sd:         0.4062232220        0.2846910864 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3744298133        1.3744298133       -3.2142663379
guidesymcheck> mean and sd:         0.4410557160        0.3534144413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7702092800        3.1446390933       -3.2142663379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8753 E=    -119.780003890759     steps=   65 RMS= 0.74731E-02 Markov E=    -120.527116831313     t=      535.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8754 E=    -120.400106409637     steps=   97 RMS= 0.49910E-02 Markov E=    -120.527116831313     t=      536.0
guidesymopt> initial guidesym value for identity orientation=    -19.88112275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59572008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38614831     iterations=    17 aa     0.965531         2.84910        0.241784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46743233     iterations=     7 aa     -1.27389         1.15588       -0.702006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58982777     iterations=     8 aa    -0.921912       -0.510450        0.208096    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59572008     iterations=     8 aa     0.742526         2.26554        -1.08151    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37518588     iterations=    14 aa      1.56585         1.10367        -1.46227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38614831     iterations=    11 aa    -0.362836         3.06226        0.306115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43069289     iterations=    11 aa     -1.99230       -0.352705        -1.93902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46743233     iterations=    12 aa     0.559058        -1.58266        -1.52264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37518588     iterations=    14 aa      2.06756        0.560127        -1.88961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30278355     iterations=     9 aa      1.01886         1.31821         1.47582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09483920     iterations=     8 aa    -0.168597         1.97085        0.221431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37518588     iterations=    14 aa    -0.359957        -1.44251       -0.479506    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87923090     iterations=    23 aa     -2.40078       -0.109568       -0.710034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18932335     iterations=    12 aa     0.612490        -1.22510         1.74819    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87923090     iterations=    11 aa     -2.42728        0.767643        -1.00704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58982777     iterations=    13 aa    -0.967916        0.827619        -1.95396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52704690     iterations=     7 aa      2.48896        -1.04357        0.988506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59572008     iterations=    12 aa    -0.363755        -1.10332        -1.80457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38614831     iterations=    17 aa      2.78945        0.926099       -0.313942E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87923090     iterations=    19 aa     0.901816        0.105402        -1.19817    
guidesymopt> BEST orientation guidesym value     -20.87923090     for aa     0.9018163287        0.1054023550        -1.198170596     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4001064     RMS=    0.4990971919E-02
guidesymcheck> mean and sd:         0.4385315884        0.3702273122 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5533734149        1.5533734149       -3.4173101536
      64        1.7451796453        1.7451796453       -3.6880535142
guidesymcheck> suggest replacing atom       64 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8755 E=     -119.5381975615 steps=   81 RMS= 0.51059E-02                               t=      536.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8756 E=     -119.7982512965 steps=   78 RMS= 0.76138E-02                               t=      536.1
guidesymcheck> mean and sd:         0.3983436621        0.2803104099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.2625711055        2.8159445204       -2.0659018110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8757 E=    -119.823789406833     steps=   74 RMS= 0.78400E-02 Markov E=    -120.400106409637     t=      536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8758 E=    -119.944549742242     steps=  164 RMS= 0.61189E-02 Markov E=    -120.400106409637     t=      536.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8759 E=    -120.170003575219     steps=  136 RMS= 0.54531E-02 Markov E=    -120.400106409637     t=      536.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8760 E=    -119.530630106863     steps=  144 RMS= 0.77952E-02 Markov E=    -120.400106409637     t=      536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8761 E=    -120.369737053580     steps=  111 RMS= 0.76963E-02 Markov E=    -120.400106409637     t=      536.4
guidesymopt> initial guidesym value for identity orientation=    -19.82029375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53784248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52243766     iterations=    13 aa     0.462662         2.31483       -0.721673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14851368     iterations=     9 aa     -1.37032         1.53023         1.65739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33429633     iterations=     6 aa    -0.811240E-01    -1.33135         1.60966    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57256659     iterations=     8 aa      2.54255       -0.944324        0.994233    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56991703     iterations=     8 aa    -0.487302        -1.05671         1.44982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28392072     iterations=    11 aa     0.249778         1.03128         2.21534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34625964     iterations=    11 aa     0.535802        -1.45428        0.694779    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56991703     iterations=     9 aa     0.902012         2.06373        0.961225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33429633     iterations=     7 aa      1.56637         1.20020        0.902058E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77176256     iterations=    11 aa     0.737308        -2.45646         1.05290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21447080     iterations=     9 aa    -0.198244        -2.29078        -1.62451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34625964     iterations=    16 aa     0.130936        -1.50976        0.270570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34625964     iterations=     8 aa      1.60999       -0.863909         1.78159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50920924     iterations=     9 aa    -0.592868E-01     1.05096       -0.937061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57256659     iterations=     8 aa    -0.895790E-01    -2.39513       -0.332689E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53784248     iterations=    10 aa    -0.813251        0.582225        0.140821    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29549397     iterations=     9 aa    -0.138511       -0.172517        0.983064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53784248     iterations=    15 aa      1.87352         1.94678         1.47134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52243766     iterations=    13 aa      1.37200         2.11019        -1.05572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21447080     iterations=     8 aa     0.530391        -2.02501        -1.25137    
guidesymopt> BEST orientation guidesym value     -20.77176256     for aa     0.7373082684        -2.456461099         1.052903498     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3697371     RMS=    0.7696276702E-02
guidesymcheck> mean and sd:         0.3924614391        0.2656219372 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4302013685        0.3414633067 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5842417311        2.3399345820       -3.5838511452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8762 E=    -119.841075132941     steps=   85 RMS= 0.57687E-02 Markov E=    -120.369737053580     t=      536.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8763 E=    -120.020407570721     steps=   91 RMS= 0.53806E-02 Markov E=    -120.369737053580     t=      536.6
guidesymopt> initial guidesym value for identity orientation=    -19.77591568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27923546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40512434     iterations=    13 aa     -1.06352        0.842080        -2.59444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21256743     iterations=     9 aa     -1.11798        0.576963       -0.197854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35503884     iterations=    11 aa    -0.517577E-01     1.62126        0.177075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34458664     iterations=    10 aa    -0.184994         2.30377       -0.434678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33282375     iterations=    14 aa     0.252781        -2.72882       -0.827775    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40362206     iterations=     8 aa     -1.23582       -0.271895         2.18318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27502797     iterations=    25 aa    -0.205940        0.167445        -1.96977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27923546     iterations=     8 aa     -1.16367        -2.26132        0.935133    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.40512434     iterations=    13 aa    -0.118369        -1.02224         1.23888    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.40362206     iterations=    10 aa    -0.338431        0.945266       -0.414387    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74916410     iterations=    18 aa     0.960602       -0.133340E-01    -1.47510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45061209     iterations=    11 aa     -1.08591        0.199368E-01     1.19370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26312597     iterations=     7 aa     0.667293        -1.46733        -1.68703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13899522     iterations=    16 aa     -1.22197        0.878928        -1.29650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13899522     iterations=     8 aa    -0.688822         1.65985        -2.12936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14856351     iterations=    14 aa      1.01663        -2.66688        0.282189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32971432     iterations=     7 aa     -1.46015       -0.880238        -1.82548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98165326     iterations=    10 aa     -1.89694        -1.31035        -1.95973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35503884     iterations=    12 aa     0.985149        -1.31018         1.14438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36233872     iterations=    10 aa      1.44204        0.751492         1.20242    
guidesymopt> BEST orientation guidesym value     -20.74916410     for aa     0.9606017362       -0.1333400563E-01    -1.475104428     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0204076     RMS=    0.5380626486E-02
guidesymcheck> mean and sd:         0.4370090640        0.3447256609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7112237192        1.7112237192       -3.6503434643
guidesymcheck> mean and sd:         0.4075664756        0.2868854939 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8764 E=    -120.241734322343     steps=   81 RMS= 0.73232E-02 Markov E=    -120.020407570721     t=      536.6
guidesymopt> initial guidesym value for identity orientation=    -19.73316653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36522035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90753943     iterations=    16 aa     0.565006        -2.43537        0.995101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53594492     iterations=    12 aa    -0.935249        0.156687         1.26109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35314965     iterations=     7 aa    -0.519885       -0.851209       -0.153586    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90753943     iterations=    17 aa     -2.42062        0.139976       -0.846116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52163493     iterations=     6 aa    -0.545489       -0.785675        0.186490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59923483     iterations=    14 aa     0.215071       -0.954094        -1.10784    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16333253     iterations=    15 aa    -0.242832        -1.76238       -0.473470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28669945     iterations=    15 aa     0.715814         1.61316         1.77610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19380829     iterations=    13 aa     -2.78797        -1.16373        0.317454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28669945     iterations=    12 aa     0.808880        -1.55091        -1.73743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16296414     iterations=     9 aa     0.176777         1.56266        -2.20668    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90753943     iterations=    11 aa      1.01442       -0.334160        -2.03366    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10994934     iterations=     9 aa    -0.704587         1.59036        0.423465    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90753943     iterations=    20 aa     -2.26050         1.46412        -1.23279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36522035     iterations=    16 aa    -0.169106        -2.36515        -1.12374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18480158     iterations=     8 aa    -0.180012        -1.19536         1.30418    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90753943     iterations=    17 aa     -1.32506        -1.84511        0.174775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59923483     iterations=    15 aa     0.477117       -0.805165       -0.530276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59923483     iterations=    20 aa      1.05010        0.245591         1.79831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22053849     iterations=    11 aa    -0.697997       -0.918240         1.04123    
guidesymopt> BEST orientation guidesym value     -20.90753943     for aa     -2.260504718         1.464115242        -1.232787121     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2417343     RMS=    0.7323164658E-02
guidesymcheck> mean and sd:         0.4150684285        0.3294404646 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.4094166899        1.4094166899       -3.3119937117
      48        1.4895714254        1.4895714254       -3.4834419454
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8765 E=     -119.9540913303 steps=  191 RMS= 0.69095E-02                               t=      536.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8766 E=     -119.4223732207 steps=  104 RMS= 0.70800E-02                               t=      536.8
guidesymcheck> mean and sd:         0.4453376579        0.3649961231 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8767 E=    -120.627258387687     steps=  175 RMS= 0.62265E-02 Markov E=    -120.241734322343     t=      536.9
guidesymopt> initial guidesym value for identity orientation=    -19.88179867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70207499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37812458     iterations=     7 aa    -0.539750        -2.06435         1.17322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62894682     iterations=    11 aa    -0.598445        -1.88075         1.71953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27420003     iterations=     6 aa     0.709990        0.470296E-01    0.558969E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70207499     iterations=    12 aa    -0.447116       -0.829483        0.684409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40423676     iterations=    14 aa    -0.817725       -0.399582         2.45265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62894682     iterations=    15 aa      1.18039        -1.19576        -1.36627    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70207499     iterations=    12 aa     -1.01617        0.887397E-01    -1.46448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25471449     iterations=     8 aa      1.43623       -0.708896        0.230381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11980298     iterations=    10 aa      1.69973         1.95880        0.941546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28736221     iterations=     9 aa      1.82024         2.26531        0.837266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41397586     iterations=    14 aa     0.938200         2.40011        -1.29364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25471449     iterations=    12 aa      1.68481        0.753871         1.53922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62894682     iterations=    16 aa     -1.49112        0.837176       -0.896704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40423676     iterations=    22 aa    -0.675330        0.232634        0.969052    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00502755     iterations=    12 aa     0.630533        0.678816        0.161543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70207499     iterations=    15 aa     0.666523         2.19321        0.613251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41990986     iterations=    14 aa    -0.809595         2.40112       -0.407852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70207499     iterations=    13 aa      2.34147       -0.750474        -1.03936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37745952     iterations=    11 aa     0.768589         1.43346         2.24030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60095211     iterations=     8 aa      2.17217        0.880998         1.10711    
guidesymopt> BEST orientation guidesym value     -21.00502755     for aa     0.6305331481        0.6788162997        0.1615429522     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6272584     RMS=    0.6226525393E-02
guidesymcheck> mean and sd:         0.4348320907        0.3851417408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.1604289088        2.1604289088       -3.6084160518
guidesymcheck> mean and sd:         0.4399959829        0.3755054934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6243173341        3.7847462429       -3.6084160518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8768 E=    -120.626750188673     steps=   65 RMS= 0.66006E-02 Markov E=    -120.627258387687     t=      537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8769 E=    -118.741717699419     steps=   94 RMS= 0.59985E-02 Markov E=    -120.626750188673     t=      537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8770 E=    -119.625494090219     steps=   78 RMS= 0.77530E-02 Markov E=    -120.626750188673     t=      537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8771 E=    -120.690798652670     steps=  119 RMS= 0.62781E-02 Markov E=    -120.626750188673     t=      537.2
guidesymopt> initial guidesym value for identity orientation=    -19.94066885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68931119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58711264     iterations=    21 aa     0.263147         1.44155       -0.179835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25033536     iterations=     8 aa    -0.348191E-01     1.59124         2.39897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43856762     iterations=     6 aa      1.24912        -1.83144       -0.214134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29696091     iterations=     8 aa     0.246373E-01    0.697323        -2.13918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15518207     iterations=     8 aa    -0.994087E-01    0.169625        -1.97030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58528016     iterations=    11 aa      1.08446         2.06117        -1.30103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19143269     iterations=    11 aa    -0.113900         2.85287        0.428639    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02119232     iterations=    14 aa    -0.274610        -2.32185        0.751566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11744015     iterations=    14 aa     0.710909        -2.22468         2.02657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25033536     iterations=     6 aa      1.03282       -0.764380        -1.42859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29696091     iterations=    10 aa    -0.265015        0.542462        -1.19574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68931119     iterations=    11 aa     0.424565       -0.941458       -0.603223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41096997     iterations=     7 aa    -0.527941        -2.58368       -0.462862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48736629     iterations=    17 aa      1.53461        0.591410E-01   -0.882290E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34583966     iterations=    10 aa      1.99178         1.48568         1.86729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18402124     iterations=    21 aa     0.330750       -0.732067        -2.09704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19902240     iterations=     7 aa      1.14644         1.47177        -1.04218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14138001     iterations=    16 aa     0.142098        -2.73989        -1.43260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17049186     iterations=     8 aa     0.541464        -1.53989         1.77277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32366785     iterations=     7 aa     -1.39873        0.674068E-01   -0.238352    
guidesymopt> BEST orientation guidesym value     -21.02119232     for aa    -0.2746103155        -2.321853048        0.7515660687     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6907987     RMS=    0.6278148471E-02
guidesymcheck> mean and sd:         0.4123082059        0.3368107750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5140171359        1.5140171359       -3.7208967993
guidesymcheck> mean and sd:         0.4223567838        0.4001222855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.5563120569        4.0703291928       -3.7208967993
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8772 E=    -120.347704027016     steps=  111 RMS= 0.68086E-02 Markov E=    -120.690798652670     t=      537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8773 E=    -120.003613049071     steps=   73 RMS= 0.68083E-02 Markov E=    -120.690798652670     t=      537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8774 E=    -120.755998818616     steps=  103 RMS= 0.78291E-02 Markov E=    -120.690798652670     t=      537.4
guidesymopt> initial guidesym value for identity orientation=    -19.96917908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65907585    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65907585     iterations=     7 aa    -0.715493       -0.561369       -0.240179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52650059     iterations=    17 aa     -2.29803        0.106868        -1.50957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47393291     iterations=    28 aa     0.624945        -1.82877        -2.00988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19682982     iterations=     7 aa     -2.08069        0.377679         1.46560    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24739945     iterations=    15 aa     0.841819        -2.38637         1.15992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58860348     iterations=    10 aa     -1.65496       -0.890828        -1.45724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41251797     iterations=    13 aa    -0.937634E-01     1.31428        -1.08511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52650059     iterations=    13 aa     0.883573        0.879748       -0.688810    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24739945     iterations=    12 aa    -0.691214         1.07559         2.51836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65920734     iterations=    14 aa     0.535791       -0.838391        -1.19098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41266127     iterations=    21 aa    -0.894190       -0.396782         2.71436    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24739945     iterations=    11 aa     0.576397E-01     1.01589         1.41076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28003632     iterations=     7 aa     0.402864       -0.467908        -3.09431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00277888     iterations=    18 aa      2.32893        0.486338        0.412266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68836460     iterations=    14 aa    -0.371943        -1.11914        -1.88397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44337837     iterations=    11 aa      1.30307       -0.639039        -1.48817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22440411     iterations=     8 aa      1.12808         1.77313       -0.281557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41266127     iterations=    21 aa    -0.399655        0.558084        0.130038    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24739945     iterations=    10 aa     0.504452        0.788669        0.469024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47393291     iterations=    27 aa    -0.591192        -1.89079         1.71050    
guidesymopt> BEST orientation guidesym value     -21.24739945     for aa     0.8418190325        -2.386366131         1.159924008     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7559988     RMS=    0.7829121508E-02
guidesymcheck> mean and sd:         0.3861736500        0.3241590906 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.3731629164        1.3731629164       -3.6905980139
      57        1.4151773195        1.4151773195       -3.4995487974
guidesymcheck> suggest replacing atom       57 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8775 E=     -120.7553132293 steps=   38 RMS= 0.66275E-02                               t=      537.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       8776 E=     -120.4902316841 steps=   81 RMS= 0.73858E-02                               t=      537.5
guidesymcheck> mean and sd:         0.3962461139        0.3383218887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8018449434        3.2170222629       -3.8463414580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8777 E=    -120.405348319097     steps=   70 RMS= 0.72336E-02 Markov E=    -120.755998818616     t=      537.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8778 E=    -120.167638705399     steps=   66 RMS= 0.75761E-02 Markov E=    -120.755998818616     t=      537.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8779 E=    -120.756925454437     steps=   75 RMS= 0.57663E-02 Markov E=    -120.755998818616     t=      537.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8780 E=    -119.421811469116     steps=  152 RMS= 0.54826E-02 Markov E=    -120.756925454437     t=      537.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8781 E=    -118.447222637705     steps=   65 RMS= 0.57559E-02 Markov E=    -120.756925454437     t=      537.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8782 E=    -119.428532658893     steps=   83 RMS= 0.54967E-02 Markov E=    -120.756925454437     t=      537.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8783 E=    -119.878209440626     steps=  112 RMS= 0.56943E-02 Markov E=    -120.756925454437     t=      537.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8784 E=    -119.592108521737     steps=   68 RMS= 0.66334E-02 Markov E=    -120.756925454437     t=      537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8785 E=    -120.099987470959     steps=   73 RMS= 0.79027E-02 Markov E=    -120.756925454437     t=      537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8786 E=    -120.757056395938     steps=   72 RMS= 0.52922E-02 Markov E=    -120.756925454437     t=      537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8787 E=    -120.756195899232     steps=  106 RMS= 0.73410E-02 Markov E=    -120.757056395938     t=      538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8788 E=    -120.393130198641     steps=   73 RMS= 0.59107E-02 Markov E=    -120.756195899232     t=      538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8789 E=    -120.756134870171     steps=  102 RMS= 0.73710E-02 Markov E=    -120.756195899232     t=      538.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8790 E=    -120.077739926260     steps=   68 RMS= 0.73793E-02 Markov E=    -120.756134870171     t=      538.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8791 E=    -120.756637767469     steps=   91 RMS= 0.64980E-02 Markov E=    -120.756134870171     t=      538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8792 E=    -120.756530626800     steps=   80 RMS= 0.65987E-02 Markov E=    -120.756637767469     t=      538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8793 E=    -119.875523221757     steps=   97 RMS= 0.56422E-02 Markov E=    -120.756530626800     t=      538.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8794 E=    -120.076873915979     steps=   64 RMS= 0.73053E-02 Markov E=    -120.756530626800     t=      538.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8795 E=    -120.149730584859     steps=   65 RMS= 0.75699E-02 Markov E=    -120.756530626800     t=      538.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8796 E=    -119.279323895128     steps=  169 RMS= 0.60365E-02 Markov E=    -120.756530626800     t=      538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8797 E=    -119.667182821223     steps=   56 RMS= 0.76746E-02 Markov E=    -120.756530626800     t=      538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8798 E=    -119.667570115448     steps=  134 RMS= 0.69869E-02 Markov E=    -120.756530626800     t=      538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8799 E=    -119.426705588576     steps=  119 RMS= 0.77092E-02 Markov E=    -120.756530626800     t=      538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8800 E=    -120.756100302592     steps=   85 RMS= 0.77682E-02 Markov E=    -120.756530626800     t=      538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8801 E=    -120.660209517036     steps=  135 RMS= 0.71422E-02 Markov E=    -120.756100302592     t=      538.8
guidesymopt> initial guidesym value for identity orientation=    -20.15187003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74480631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87092585     iterations=    14 aa     0.274753        -1.02265        -1.64493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72287776     iterations=    20 aa     0.200617         1.12217        -1.78832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42297147     iterations=     7 aa     -1.06927        -1.59297         2.48561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60954347     iterations=    13 aa     0.486876         1.10646       -0.304271E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34054138     iterations=    11 aa    -0.308576         1.07047         2.09478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74480631     iterations=     9 aa      2.13040        0.751665       -0.437556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58474990     iterations=     9 aa     0.304729E-01    -1.66743        0.194534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87092585     iterations=    11 aa    -0.423556         2.39705        -1.01789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78355889     iterations=    13 aa     -2.33791       -0.957065E-01    0.989155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60627964     iterations=    14 aa    -0.964911        0.228819         1.44310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33256255     iterations=    12 aa     0.475758        0.715486E-01     2.43468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58474990     iterations=    13 aa    -0.217526E-01    -1.66600        0.147111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78355889     iterations=    19 aa     -1.42620       -0.849924        -3.02507    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34054138     iterations=     6 aa      1.08914        -2.39211         1.22015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50268847     iterations=    11 aa     -1.09100       -0.365146        -1.20034    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74480631     iterations=     8 aa    -0.556190       -0.737348        0.339847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72287776     iterations=    12 aa     -1.02061        0.164658         1.10418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50268847     iterations=    14 aa      2.36987       -0.502336        -1.34381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27929052     iterations=    10 aa     0.929682         1.57841         1.07545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87092585     iterations=    18 aa     0.290854         2.57566        -1.24411    
guidesymopt> BEST orientation guidesym value     -21.34054138     for aa    -0.3085756463         1.070467820         2.094783080     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6602095     RMS=    0.7142176096E-02
guidesymcheck> mean and sd:         0.3904278726        0.3389536136 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6178944638        1.6178944638       -3.4415735862
guidesymcheck> mean and sd:         0.3898512953        0.3520352819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6142792326        3.2321736964       -3.4415735862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8802 E=    -119.354263028599     steps=   93 RMS= 0.72755E-02 Markov E=    -120.660209517036     t=      538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8803 E=    -118.640693970669     steps=  111 RMS= 0.47396E-02 Markov E=    -120.660209517036     t=      538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8804 E=    -120.358406676360     steps=   65 RMS= 0.67183E-02 Markov E=    -120.660209517036     t=      539.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8805 E=    -118.492685785314     steps=  100 RMS= 0.68303E-02 Markov E=    -120.660209517036     t=      539.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8806 E=    -120.660541021676     steps=   76 RMS= 0.53544E-02 Markov E=    -120.660209517036     t=      539.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8807 E=    -120.054976647710     steps=   67 RMS= 0.64587E-02 Markov E=    -120.660541021676     t=      539.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8808 E=    -120.757119534739     steps=   75 RMS= 0.41089E-02 Markov E=    -120.660541021676     t=      539.1
guidesymopt> initial guidesym value for identity orientation=    -19.98818243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67914674    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67914674     iterations=    13 aa      2.22982        -1.43619        -1.25567    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23110251     iterations=     6 aa    -0.542250        -2.23258        0.643078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55995071     iterations=    16 aa     -1.67782        0.821637         1.89123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52465464     iterations=     9 aa     0.701511        0.894342        -2.15417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67914674     iterations=    13 aa     0.457776        -1.06175         2.22670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72303204     iterations=     7 aa    -0.810359        -1.07959        -2.44307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25079381     iterations=     7 aa    -0.915940        -1.16550        -1.16688    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23110251     iterations=    11 aa     0.382830        0.870161        0.778437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44334505     iterations=    12 aa    -0.658545         1.05481       -0.247949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71798572     iterations=    25 aa     -1.50495         1.69042       -0.515404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41548003     iterations=     9 aa    -0.875835        0.152122        -2.24228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61331566     iterations=     9 aa    -0.457019        -2.38461        -1.21958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67914674     iterations=    18 aa    -0.278757         2.41474        0.946006    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23110251     iterations=    17 aa     -1.26312        -1.83669        0.255726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52465464     iterations=     7 aa     0.536292        -2.18654       -0.292968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39763879     iterations=     8 aa    -0.817810        0.654688         2.50740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39763879     iterations=     9 aa     0.714908        0.403500        -1.15773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46282990     iterations=    21 aa    -0.143789        0.729659       -0.758458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13658727     iterations=     8 aa     0.402743        -1.60085         1.55569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61599926     iterations=    21 aa     0.182418        -2.27955       -0.813125    
guidesymopt> BEST orientation guidesym value     -21.23110251     for aa     -1.263122901        -1.836692320        0.2557261247     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7571195     RMS=    0.4108854539E-02
guidesymcheck> mean and sd:         0.3894106178        0.3230141038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5024044567        1.5024044567       -3.4952438196
guidesymcheck> mean and sd:         0.3982797477        0.3385607025 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8272445410        3.3296489977       -3.4952438196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8809 E=    -120.757159252096     steps=   75 RMS= 0.54783E-02 Markov E=    -120.757119534739     t=      539.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8810 E=    -119.915712637312     steps=  107 RMS= 0.72075E-02 Markov E=    -120.757159252096     t=      539.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8811 E=    -119.211605646559     steps=   70 RMS= 0.65353E-02 Markov E=    -120.757159252096     t=      539.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8812 E=    -120.756854958614     steps=   78 RMS= 0.57319E-02 Markov E=    -120.757159252096     t=      539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8813 E=    -120.538128221830     steps=   51 RMS= 0.65485E-02 Markov E=    -120.756854958614     t=      539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8814 E=    -119.972241050325     steps=  128 RMS= 0.64032E-02 Markov E=    -120.756854958614     t=      539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8815 E=    -120.756973674979     steps=   59 RMS= 0.52919E-02 Markov E=    -120.756854958614     t=      539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8816 E=    -120.756958528404     steps=   73 RMS= 0.57410E-02 Markov E=    -120.756973674979     t=      539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8817 E=    -120.538684931675     steps=   77 RMS= 0.69111E-02 Markov E=    -120.756958528404     t=      539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8818 E=    -121.297816132484     steps=  118 RMS= 0.56986E-02 Markov E=    -120.756958528404     t=      539.6
guidesymopt> initial guidesym value for identity orientation=    -19.60675565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50374977    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38294516     iterations=    19 aa      2.40199        -1.18333        -1.05451    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58225288     iterations=    22 aa     -2.07129       -0.839783       -0.465742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38294516     iterations=    18 aa    -0.915025        0.415941        -2.23001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11927542     iterations=    15 aa     -1.30470        0.574398        0.745422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24792216     iterations=    12 aa      1.35936        -1.09177         1.10411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12870455     iterations=     9 aa      1.66562       -0.402271       -0.597965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12870455     iterations=     8 aa     -1.47034        0.156775       -0.436255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35178992     iterations=    12 aa     -1.86003        -2.16067        -1.62265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85389499     iterations=    10 aa     -2.75505       -0.972704         1.15682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38294516     iterations=    10 aa      2.49114       -0.146176       -0.767235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11927542     iterations=    11 aa      1.97274        0.991478         1.77780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12870455     iterations=     8 aa    -0.175605        -1.87191         2.02502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91245777     iterations=     8 aa    -0.985468E-01    -1.43006         2.48943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88045574     iterations=     8 aa     0.973912E-01    -2.00335        -1.61463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38294516     iterations=    11 aa     0.461821       -0.929216         2.36355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88045574     iterations=     8 aa    -0.716730         1.38446        -1.14080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24792216     iterations=    14 aa      2.19216        0.180788         2.08206    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58225288     iterations=    21 aa      1.06613       -0.836038        -2.63313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40805231     iterations=     7 aa    -0.609510       -0.937056        -2.80052    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58225288     iterations=    18 aa     -2.36213        0.128826       -0.916865    
guidesymopt> BEST orientation guidesym value     -20.58225288     for aa     -2.362126390        0.1288257816       -0.9168653994     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2978161     RMS=    0.5698572996E-02
guidesymcheck> mean and sd:         0.4425832295        0.2965356369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5441541040        1.5441541040       -3.7429845467
guidesymcheck> mean and sd:         0.4697832341        0.3440620706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7834471404        2.6086801295       -3.2173888635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8819 E=    -120.392810990719     steps=   58 RMS= 0.76418E-02 Markov E=    -121.297816132484     t=      539.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8820 E=    -120.703604799242     steps=   77 RMS= 0.79713E-02 Markov E=    -121.297816132484     t=      539.8
guidesymopt> initial guidesym value for identity orientation=    -19.81951763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59191929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41824647     iterations=    15 aa     -1.74850       -0.995532        -1.62086    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41824647     iterations=    11 aa      1.72455        0.663589        -2.00647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33756923     iterations=    10 aa     -1.58998       -0.671316        0.878405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41824647     iterations=     9 aa    -0.918271         1.20623        0.911332    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80789687     iterations=    11 aa     -1.85976        -1.18903       -0.285573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98148631     iterations=    19 aa      1.94086       -0.548785         1.21562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31128612     iterations=     7 aa     0.973014       -0.288860        0.629803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41824647     iterations=     8 aa    -0.691038        -1.60523       -0.736291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01229039     iterations=    17 aa     0.857784         2.77372       -0.481176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80789687     iterations=    14 aa    -0.909617         1.01627         2.64437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42314583     iterations=    13 aa      1.62635       -0.906040         1.72841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59191929     iterations=    15 aa    -0.307955       -0.930355         1.08091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59191929     iterations=    13 aa     0.187161         2.36198        0.871819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59191929     iterations=     9 aa     -1.01628        0.558445        -2.13136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59191929     iterations=    18 aa    -0.856291         2.43123         1.22190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50006892     iterations=     6 aa     0.369754        0.185331       -0.635591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59191929     iterations=    16 aa    -0.933492       -0.212596       -0.818350    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80789687     iterations=    15 aa     0.106618        -2.33497        0.855093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86241242     iterations=     8 aa     -2.39096       -0.877294        0.328045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47255310     iterations=    11 aa     0.751210        0.955738        -2.17389    
guidesymopt> BEST orientation guidesym value     -20.80789687     for aa     0.1066178787        -2.334973213        0.8550934573     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7036048     RMS=    0.7971301414E-02
guidesymcheck> mean and sd:         0.4465996272        0.3611508472 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5679565865        1.5679565865       -3.8609060237
guidesymcheck> mean and sd:         0.4381240145        0.3488224606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7082868583        3.1815254348       -3.6056836100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8821 E=    -120.685055548463     steps=  109 RMS= 0.75786E-02 Markov E=    -120.703604799242     t=      539.8
guidesymopt> initial guidesym value for identity orientation=    -19.68025756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46514106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19588533     iterations=    11 aa     0.848170         1.28870        -1.09241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98622333     iterations=    14 aa     -2.02037        -2.12162       -0.167664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98090164     iterations=    18 aa     0.191271         2.38740         1.66113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45213293     iterations=    11 aa     0.408985       -0.857593       -0.703515    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46514106     iterations=    31 aa    -0.906467       -0.281925       -0.630075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90916887     iterations=    14 aa    -0.209224E-01    -1.97721        -1.53292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98165372     iterations=    18 aa    -0.679839        0.754689E-01     1.78499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94085885     iterations=     9 aa    -0.650265         2.90827        0.381546E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38940992     iterations=    14 aa      1.34777        -1.73370        0.174946    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84121190     iterations=    11 aa     -2.28119         1.16409        -1.30502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45213293     iterations=    10 aa     0.953408         2.37102        -1.19649    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84121190     iterations=     8 aa    -0.939332        -1.97528        0.360993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46514106     iterations=    12 aa     0.867091        -1.12792         2.82790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46514106     iterations=    11 aa    -0.834494       -0.424909       -0.316753    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93255803     iterations=    12 aa      1.60948        -1.88263       -0.676731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38940992     iterations=     8 aa    -0.148653        0.958215       -0.648460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98622333     iterations=    12 aa    -0.362083E-01    0.240405        0.811618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46514106     iterations=    15 aa      2.26382        0.230212       -0.589118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46514106     iterations=    10 aa      2.17922        -1.29672        -1.17884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79585352     iterations=     9 aa    -0.440367        0.789278E-01   -0.108706E-02
guidesymopt> BEST orientation guidesym value     -20.84121190     for aa    -0.9393316131        -1.975282446        0.3609926966     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6850555     RMS=    0.7578596869E-02
guidesymcheck> mean and sd:         0.4360484363        0.3581149769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6095075321        1.6095075321       -3.8511016742
guidesymcheck> mean and sd:         0.4101738747        0.2931170421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8822 E=    -119.867796492311     steps=   82 RMS= 0.76905E-02 Markov E=    -120.685055548463     t=      539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8823 E=    -120.714355288286     steps=   87 RMS= 0.78831E-02 Markov E=    -120.685055548463     t=      540.0
guidesymopt> initial guidesym value for identity orientation=    -19.67408693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60390140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56756159     iterations=    12 aa     0.460991        -1.07336         2.18266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82011940     iterations=    16 aa      2.71713       -0.405016       -0.985305E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22240305     iterations=    13 aa     -1.51708        0.352217       -0.560629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03389133     iterations=    12 aa    -0.510843        0.692188        -1.51157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40826358     iterations=    11 aa    -0.892068        0.473862        0.993020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34371172     iterations=     7 aa      1.79949        -1.11049        0.167377E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73713891     iterations=     8 aa      1.14996       -0.512755        -2.27022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00575173     iterations=     8 aa    -0.226979         2.96115        0.200729E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40430023     iterations=     7 aa    -0.262275        -2.77986        0.396514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06047293     iterations=     9 aa    -0.565739        -1.38002        -1.02433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94780587     iterations=    12 aa     0.201208         1.22436         2.71007    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73713891     iterations=    16 aa      1.14705       -0.597592        -2.37310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35705731     iterations=    20 aa     -1.77326        0.637509       -0.124093    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73713891     iterations=    11 aa    -0.828834         1.05203         2.49691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34371172     iterations=     7 aa    -0.164779         1.14653        -1.57471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33197477     iterations=    14 aa     0.963435         1.35821       -0.912388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35705731     iterations=    18 aa     0.774234         1.46757         2.21748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34484865     iterations=    11 aa     0.470423         2.44241        -1.19789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33197477     iterations=     7 aa     -2.31103        0.354158        -2.35890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60390140     iterations=    10 aa     0.725676         2.16240        0.645097    
guidesymopt> BEST orientation guidesym value     -20.73713891     for aa    -0.8288340623         1.052030074         2.496913420     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7143553     RMS=    0.7883089165E-02
guidesymcheck> mean and sd:         0.4406307073        0.3408350910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5141830191        1.5141830191       -3.5448690241
guidesymcheck> mean and sd:         0.4729130807        0.4050712262 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.8482838304        2.6871289147       -3.8418020942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8824 E=    -120.600051014643     steps=  100 RMS= 0.74396E-02 Markov E=    -120.714355288286     t=      540.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8825 E=    -120.700641632077     steps=   63 RMS= 0.65055E-02 Markov E=    -120.714355288286     t=      540.1
guidesymopt> initial guidesym value for identity orientation=    -19.75473772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53793702    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84837946     iterations=    11 aa    -0.341857        0.432411        0.455013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42072668     iterations=    11 aa      1.61515       -0.879001         1.71730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04270342     iterations=    17 aa    -0.718121         3.11548        0.263773    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79981388     iterations=     8 aa      1.13583       -0.457827        -2.19989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42072668     iterations=    11 aa     -1.83094       -0.528329        -1.85866    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79981388     iterations=    10 aa      1.13587       -0.464752        -2.20886    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79981388     iterations=    14 aa    -0.127370        -2.28183        0.751344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01993105     iterations=     9 aa     -2.29587         1.14391         1.27017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12458546     iterations=    17 aa     0.923736        -1.14135         2.19356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84837946     iterations=     7 aa     0.228629E-01    0.566608       -0.927318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31895691     iterations=    20 aa    -0.187165E-01    -2.74992         1.99651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14479915     iterations=    13 aa      2.11321       -0.840300        -1.76249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53793702     iterations=    15 aa     -2.10417         1.94404         1.36584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42072668     iterations=    12 aa    -0.489090        -1.47382       -0.419516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31895691     iterations=    15 aa      1.10873       -0.675768       -0.556642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39008196     iterations=    15 aa    -0.960536       -0.972004         2.39388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39287386     iterations=    21 aa      2.07915        0.187016        -2.34265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04270342     iterations=    13 aa     0.480027        -3.03810       -0.260298    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79981388     iterations=    16 aa     0.936726        0.344957       -0.884793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07693771     iterations=    12 aa     -1.99397        0.636940         1.17647    
guidesymopt> BEST orientation guidesym value     -20.79981388     for aa     0.9367260838        0.3449574784       -0.8847925715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7006416     RMS=    0.6505545226E-02
guidesymcheck> mean and sd:         0.4325434648        0.3509136733 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7218237451        1.7218237451       -3.5916995804
guidesymcheck> mean and sd:         0.4605081373        0.3922527351 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8826 E=    -119.701142181974     steps=  155 RMS= 0.50318E-02 Markov E=    -120.700641632077     t=      540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8827 E=    -120.729729996068     steps=   74 RMS= 0.76619E-02 Markov E=    -120.700641632077     t=      540.3
guidesymopt> initial guidesym value for identity orientation=    -19.85268459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97017756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02115646     iterations=    11 aa     -2.31777       -0.257456E-01    -1.53616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39019347     iterations=     8 aa      1.14566        -1.38005        0.944448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43186587     iterations=    13 aa      2.59199         1.73067        -1.58934    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97017756     iterations=    19 aa     0.572924        0.759745        0.173278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38290003     iterations=    11 aa    -0.191083        -2.07326         1.96078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43441189     iterations=    10 aa     0.121356       -0.930881         1.16008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25003644     iterations=    13 aa     -2.43639        -1.19122       -0.186200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25003644     iterations=    11 aa     0.715527E-01    0.472327         1.29103    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97017756     iterations=     8 aa    -0.452702        -2.21122        0.594968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09052139     iterations=    11 aa     0.752815        -1.64767        -1.12530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25003644     iterations=    10 aa     -2.79891        0.266732       -0.480898    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97017756     iterations=    19 aa     -1.63399         2.54492        -1.50347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13165998     iterations=     8 aa     0.602216         1.96244        0.812420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45386994     iterations=     8 aa     0.883180       -0.539665        0.357692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25003644     iterations=     8 aa     -2.33361        -1.36909       -0.141099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84841591     iterations=    13 aa      1.15522        0.512186        -2.21949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28714630     iterations=    10 aa      1.59701         1.13048       -0.578701    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07878730     iterations=     7 aa      2.36904        0.273076        -1.53000    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97017756     iterations=    11 aa     -2.29610         1.25047        -1.30603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43186587     iterations=    12 aa     -2.19552        0.167873        0.608457    
guidesymopt> BEST orientation guidesym value     -20.97017756     for aa    -0.4527021784        -2.211218987        0.5949683898     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7297300     RMS=    0.7661932286E-02
guidesymcheck> mean and sd:         0.4177857622        0.3356718543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4171985204        0.3330738288 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8828 E=    -120.490444473859     steps=  141 RMS= 0.61899E-02 Markov E=    -120.729729996068     t=      540.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8829 E=    -120.704030403091     steps=   82 RMS= 0.64783E-02 Markov E=    -120.729729996068     t=      540.4
guidesymopt> initial guidesym value for identity orientation=    -20.02279853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30267011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25483918     iterations=    11 aa     -1.81560       -0.515290        0.184012    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35026307     iterations=    13 aa     0.813648       -0.164242       -0.774346E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82940984     iterations=    17 aa    -0.633024         1.48843        0.786957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48862206     iterations=    10 aa     0.190819        -1.36874        -2.07372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23996328     iterations=     7 aa     0.356450        -2.51467       -0.920600E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48077392     iterations=    13 aa      2.56039        0.285837        0.605132    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04164892     iterations=    13 aa     0.778936        0.616001       -0.233899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99035715     iterations=    15 aa    -0.439384       -0.822199        0.739191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30267011     iterations=    10 aa     0.630375       -0.303175       -0.802913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71876576     iterations=    13 aa     -1.56796       -0.309814        0.123946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49275586     iterations=    10 aa     -2.16346        -1.26794        0.954907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58430219     iterations=    12 aa      1.36054        -1.55125       -0.766989E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71876576     iterations=    17 aa     0.682280         1.67927         1.63160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51400902     iterations=    11 aa      1.73878         2.47876       -0.222306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39284538     iterations=    12 aa      1.29532         2.33526         1.01498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99035715     iterations=    15 aa    -0.624719       -0.664139        0.249105    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04164892     iterations=    15 aa     -2.01419       -0.851750       -0.456365    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99035715     iterations=    10 aa     -1.01096        0.220827        -1.65465    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73042447     iterations=    18 aa     -1.09829       -0.308143E-01     1.10884    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04164892     iterations=    12 aa      1.14717       -0.343862        -1.96350    
guidesymopt> BEST orientation guidesym value     -21.04164892     for aa      1.147170822       -0.3438616141        -1.963499875     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7040304     RMS=    0.6478271707E-02
guidesymcheck> mean and sd:         0.4654488909        0.3936574266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4918257985        0.4397536960 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8830 E=    -120.704377640112     steps=   64 RMS= 0.60949E-02 Markov E=    -120.704030403091     t=      540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8831 E=    -120.324047803652     steps=  116 RMS= 0.71613E-02 Markov E=    -120.704377640112     t=      540.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8832 E=    -120.376604912462     steps=  102 RMS= 0.61779E-02 Markov E=    -120.704377640112     t=      540.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8833 E=    -119.537131817836     steps=   95 RMS= 0.75466E-02 Markov E=    -120.704377640112     t=      540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8834 E=    -120.213649246787     steps=   69 RMS= 0.75057E-02 Markov E=    -120.704377640112     t=      540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8835 E=    -119.586171011678     steps=   67 RMS= 0.75370E-02 Markov E=    -120.704377640112     t=      540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8836 E=    -120.364573019156     steps=   72 RMS= 0.57052E-02 Markov E=    -120.704377640112     t=      540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8837 E=    -120.684579018157     steps=   69 RMS= 0.62180E-02 Markov E=    -120.704377640112     t=      540.8
guidesymopt> initial guidesym value for identity orientation=    -20.04098403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34128828    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75825360     iterations=     9 aa    -0.776454        -1.54244       -0.734938    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94110757     iterations=    11 aa     -1.00880        0.170593        -1.57961    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58414722     iterations=    17 aa     -1.25814       -0.297540         1.98886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53290279     iterations=     7 aa     0.276092        -2.09974        0.734772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85229151     iterations=     9 aa     0.713716        -1.43483        0.910919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67880180     iterations=    23 aa      2.18419        0.550360        0.964287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58414722     iterations=    11 aa     0.749284         1.14327        -2.22495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64700872     iterations=     8 aa     0.236354        0.415244        0.593120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29539178     iterations=    13 aa     -1.93329       -0.536902         1.06614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42560766     iterations=     9 aa      1.42070        -2.01282       -0.299055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64872772     iterations=     9 aa     0.958114        -1.59345        -1.73770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44182107     iterations=     7 aa     -2.45728        -1.12372        0.696810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30843039     iterations=     7 aa      1.07114       -0.639177        -1.41366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39346396     iterations=    13 aa    -0.340446         2.92849       -0.531198E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02547692     iterations=     9 aa     0.221156         1.01665         1.02706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42560766     iterations=    12 aa    -0.631509        0.311201        0.306614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47302396     iterations=    11 aa     0.746651       -0.703172       -0.888528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47302396     iterations=    13 aa     0.671438E-02    -1.29896        -2.32011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85229151     iterations=     7 aa      1.53919        0.938648        -1.36383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85229151     iterations=    14 aa     -1.72817       -0.594577        -1.71660    
guidesymopt> BEST orientation guidesym value     -21.02547692     for aa     0.2211560882         1.016647229         1.027064257     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6845790     RMS=    0.6218044205E-02
guidesymcheck> mean and sd:         0.4765667783        0.3807717968 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4952566287        0.4257395381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8411518529        3.3056442518       -2.8278458600
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8838 E=    -120.704332936660     steps=  106 RMS= 0.56323E-02 Markov E=    -120.684579018157     t=      540.9
guidesymopt> initial guidesym value for identity orientation=    -20.02009149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62344660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22277069     iterations=     8 aa     -1.87125        0.251384        0.543920    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61096510     iterations=     9 aa     -1.38039        0.887769        -1.07123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80312863     iterations=     7 aa      1.37883         1.11429        -1.19915    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84312276     iterations=    18 aa      2.09500        -1.53193        -1.30500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29416832     iterations=    10 aa      1.13568        0.236668         1.40324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32594528     iterations=    17 aa     0.518428        0.755363         2.76159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48410088     iterations=     7 aa     0.292112         1.83377       -0.238155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84312276     iterations=    11 aa    -0.280916E-01    -1.07999         1.57959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32594528     iterations=    14 aa     -2.46506        0.521441        0.221991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25258280     iterations=    15 aa    -0.671473       -0.710047         1.69946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64673821     iterations=     7 aa     0.242430        -2.27067       -0.968419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27492363     iterations=    14 aa     -2.54323       -0.549450E-01    0.875720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80312863     iterations=    20 aa     -1.69414       -0.632727        -1.72125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61096510     iterations=     8 aa      1.35995        0.948684        0.765011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64557368     iterations=    17 aa      1.85231        -1.06188        0.453409    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06005740     iterations=    12 aa      1.33182        -2.20727         1.33757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80312863     iterations=    18 aa     -1.23578         1.30216         1.27864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38834719     iterations=    12 aa     -1.64536         2.44691        0.171847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24424739     iterations=    19 aa     -1.14231         1.56909        0.320132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27580855     iterations=    19 aa    -0.246180       -0.462092         1.13647    
guidesymopt> BEST orientation guidesym value     -21.06005740     for aa      1.331822424        -2.207265658         1.337566369     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7043329     RMS=    0.5632279336E-02
guidesymcheck> mean and sd:         0.4639318229        0.3986032581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4487878140        0.3597005248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8839 E=    -120.209010838853     steps=   88 RMS= 0.60886E-02 Markov E=    -120.704332936660     t=      541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8840 E=    -119.366108577556     steps=  142 RMS= 0.53770E-02 Markov E=    -120.704332936660     t=      541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8841 E=    -119.964103880745     steps=  139 RMS= 0.65508E-02 Markov E=    -120.704332936660     t=      541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8842 E=    -120.444126041653     steps=   82 RMS= 0.73702E-02 Markov E=    -120.704332936660     t=      541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8843 E=    -120.508043381742     steps=   99 RMS= 0.74758E-02 Markov E=    -120.704332936660     t=      541.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8844 E=    -119.652401308701     steps=   89 RMS= 0.50728E-02 Markov E=    -120.704332936660     t=      541.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8845 E=    -120.831605960249     steps=   62 RMS= 0.64778E-02 Markov E=    -120.704332936660     t=      541.4
guidesymopt> initial guidesym value for identity orientation=    -19.96678272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22255119    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95617502     iterations=     9 aa    -0.975860         1.02343         2.71516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67946774     iterations=    13 aa      2.23758         1.40258         1.01686    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95617502     iterations=    17 aa    -0.735943         1.07509         2.45088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37099078     iterations=     6 aa     -2.98573        0.674690        0.330063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47448514     iterations=    10 aa     -1.62618         1.09025         1.24100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55012182     iterations=     9 aa      2.20452       -0.190617        -1.15598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74465534     iterations=    20 aa      2.19198        0.745712         1.04548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49729836     iterations=    14 aa     0.123913        -1.22001        -1.58837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66399705     iterations=     7 aa     -2.00367        0.574666         1.96227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37099078     iterations=    14 aa    -0.622323E-01   -0.219477       -0.675583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22248853     iterations=     8 aa     0.192343        0.945524         2.53748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65473643     iterations=    14 aa      1.15506        0.910308        -2.71793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51297237     iterations=     8 aa     0.940499       -0.352106E-01    0.805964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67946774     iterations=    11 aa      1.15857        -2.09334       -0.452416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37099078     iterations=     7 aa    -0.897783         2.78236        0.810177E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66399705     iterations=    19 aa    -0.731785        -1.38537       -0.647826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20073198     iterations=    10 aa      2.95834       -0.155290       -0.518910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74465534     iterations=    16 aa    -0.994950       -0.986196         2.43241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66399705     iterations=    15 aa      1.83874       -0.650233         1.96013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66399705     iterations=     9 aa    -0.749110        -1.37851       -0.666353    
guidesymopt> BEST orientation guidesym value     -20.95617502     for aa    -0.9758603774         1.023427499         2.715164649     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8316060     RMS=    0.6477815956E-02
guidesymcheck> mean and sd:         0.4530742125        0.3374195832 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4490818895        0.3501236856 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6041143645        1.6879005286       -3.1929262000
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8846 E=    -119.606635349929     steps=   89 RMS= 0.61852E-02 Markov E=    -120.831605960249     t=      541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8847 E=    -120.892976956052     steps=  131 RMS= 0.75485E-02 Markov E=    -120.831605960249     t=      541.5
guidesymopt> initial guidesym value for identity orientation=    -19.72602341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61052134    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61052134     iterations=    14 aa      1.52529         2.44082         1.46666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32093580     iterations=    15 aa      2.50658       -0.456428        0.288372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85313146     iterations=    11 aa    -0.380285       -0.390629        0.951638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14222048     iterations=     9 aa     0.646174        0.214222       -0.427201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53973860     iterations=     8 aa     0.194262         1.63934       -0.326164E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41364312     iterations=     7 aa     -1.06027        0.998512E-01     1.69593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37211916     iterations=    10 aa      1.59952       -0.550246       -0.739037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37827017     iterations=    10 aa     -1.34273         1.17109        0.880675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19792366     iterations=    14 aa     -2.10091         1.27326        0.133910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57325319     iterations=    10 aa      2.25775       -0.432162        -1.38137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12297960     iterations=    14 aa     0.773131E-01     2.88768       -0.366582E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55150992     iterations=    17 aa     -1.41030         1.02270         2.88349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57325319     iterations=    14 aa    -0.898414       -0.761956       -0.444767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57325319     iterations=    23 aa    -0.417754        -1.10157        0.446912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53973860     iterations=    12 aa      2.23916       -0.562526E-01    -2.06238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37827017     iterations=     5 aa    -0.869646        -1.33417        -1.34221    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57256014     iterations=    18 aa     0.730125         1.92977        0.478315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32093580     iterations=     8 aa    -0.410484        0.476700       -0.615039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41364312     iterations=    23 aa    -0.721888        -2.27117       -0.905593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56674236     iterations=     7 aa    -0.239574         2.23482       -0.802716    
guidesymopt> BEST orientation guidesym value     -20.61052134     for aa      1.022706515        -1.991807969       -0.4887128290     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8929770     RMS=    0.7548524613E-02
guidesymcheck> mean and sd:         0.5104676785        0.3734901672 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7449111914        1.7449111914       -3.5984982914
guidesymcheck> mean and sd:         0.5343903011        0.4367492074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.0714491292        2.3960922240       -3.4661335834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8848 E=    -120.347345755948     steps=  112 RMS= 0.64782E-02 Markov E=    -120.892976956052     t=      541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8849 E=    -120.946724291344     steps=  164 RMS= 0.47063E-02 Markov E=    -120.892976956052     t=      541.7
guidesymopt> initial guidesym value for identity orientation=    -20.03535081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75877511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86151634     iterations=    18 aa    -0.983051        -1.87871        0.318648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06878670     iterations=    15 aa    -0.821095       -0.974216         1.09098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28441213     iterations=    12 aa      2.00027        -1.49246         1.26761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75877511     iterations=    10 aa     0.836889       -0.536751        0.536529E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75877511     iterations=    10 aa     0.899628       -0.431342        0.279335    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35101179     iterations=    15 aa      1.78363       -0.384417         1.69342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28441213     iterations=    13 aa     0.647036        0.791458       -0.747851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41107830     iterations=     8 aa    -0.220037E-01   -0.436314        -1.64315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65237210     iterations=     9 aa     -1.39709        0.145682        -1.92981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50947433     iterations=    11 aa     0.763709         1.64406         1.52045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51798360     iterations=     9 aa      2.36460       -0.540173        0.874703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44281691     iterations=     9 aa    -0.629482         2.49347       -0.653491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13571895     iterations=     9 aa     0.216195        -2.94499        0.305988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75877511     iterations=     7 aa     0.293343         2.41380        -1.17083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65237210     iterations=    14 aa    -0.840620       -0.811186       -0.430982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35101179     iterations=    13 aa      2.11749        0.557380         2.26943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14166041     iterations=    14 aa     0.906452         1.27839       -0.132294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86151634     iterations=    18 aa      1.01668        0.353691       -0.883309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38243616     iterations=     7 aa    -0.638958       -0.796954        -2.40498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28441213     iterations=    14 aa     0.863362        0.628163        -1.21258    
guidesymopt> BEST orientation guidesym value     -20.86151634     for aa    -0.9830511453        -1.878705088        0.3186480693     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9467243     RMS=    0.4706303859E-02
guidesymcheck> mean and sd:         0.4470170364        0.3193823982 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4582595588        0.3266594020 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8850 E=    -120.945968297093     steps=  158 RMS= 0.73233E-02 Markov E=    -120.946724291344     t=      541.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8851 E=    -120.418627085471     steps=   93 RMS= 0.57763E-02 Markov E=    -120.945968297093     t=      541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8852 E=    -119.892012458092     steps=   76 RMS= 0.63829E-02 Markov E=    -120.945968297093     t=      541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8853 E=    -120.598204762052     steps=  145 RMS= 0.62975E-02 Markov E=    -120.945968297093     t=      542.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8854 E=    -119.526923452074     steps=  106 RMS= 0.79570E-02 Markov E=    -120.945968297093     t=      542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8855 E=    -120.156338996061     steps=   75 RMS= 0.56262E-02 Markov E=    -120.945968297093     t=      542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8856 E=    -120.256303324507     steps=   73 RMS= 0.79083E-02 Markov E=    -120.945968297093     t=      542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8857 E=    -120.946067998830     steps=   81 RMS= 0.48562E-02 Markov E=    -120.945968297093     t=      542.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8858 E=    -118.620180471141     steps=  108 RMS= 0.55202E-02 Markov E=    -120.946067998830     t=      542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8859 E=    -121.041837201057     steps=   64 RMS= 0.71570E-02 Markov E=    -120.946067998830     t=      542.3
guidesymopt> initial guidesym value for identity orientation=    -20.12320362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88764108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36302122     iterations=    12 aa    -0.117308        -1.44929       -0.558004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09069754     iterations=    14 aa      1.77960        -1.11273       -0.946565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75470671     iterations=    15 aa      2.28581       -0.116856        0.632800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77286852     iterations=    22 aa     0.698463E-02     2.36691        0.864820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49431151     iterations=     7 aa     0.124724        -1.30375        0.191348    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06078758     iterations=    11 aa     -1.32171        -1.62180        0.869077E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66134245     iterations=    11 aa      1.65607        -1.57872        0.110025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26920886     iterations=     7 aa     0.888616        -1.60781        -1.17466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34827007     iterations=    13 aa     0.124753       -0.245645        0.419091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21013961     iterations=     9 aa     -1.80468        0.407200        -1.13469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50504862     iterations=    17 aa      1.56985       -0.114933       -0.293427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00000903     iterations=     8 aa     -2.39475       -0.834025        0.290873    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06078758     iterations=     8 aa     -2.28226        0.269609        -1.07007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53452918     iterations=    17 aa      1.96866         1.98890        -1.09830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50504862     iterations=     6 aa      1.39182        0.793444        0.633195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77286852     iterations=     8 aa      2.35788       -0.742702        -1.07595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77286852     iterations=    12 aa    -0.983560       -0.110659        -1.17690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05507917     iterations=     9 aa    -0.325645        0.141548       -0.707559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21013961     iterations=    10 aa    -0.521672         1.75947         2.02914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88764108     iterations=     9 aa    -0.145544        -1.17372        -1.87461    
guidesymopt> BEST orientation guidesym value     -21.06078758     for aa     -2.282255641        0.2696093703        -1.070068090     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0418372     RMS=    0.7157022031E-02
guidesymcheck> mean and sd:         0.4187354056        0.3348901432 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334941976        0.3360416498 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8860 E=    -119.064040624868     steps=   77 RMS= 0.72979E-02 Markov E=    -121.041837201057     t=      542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8861 E=    -120.009968657148     steps=   83 RMS= 0.68271E-02 Markov E=    -121.041837201057     t=      542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8862 E=    -120.311634700311     steps=   82 RMS= 0.68609E-02 Markov E=    -121.041837201057     t=      542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8863 E=    -120.810506302774     steps=  114 RMS= 0.73610E-02 Markov E=    -121.041837201057     t=      542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8864 E=    -120.136385685593     steps=  104 RMS= 0.79270E-02 Markov E=    -121.041837201057     t=      542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8865 E=    -119.132683625731     steps=  135 RMS= 0.60339E-02 Markov E=    -121.041837201057     t=      542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8866 E=    -120.903993151684     steps=   75 RMS= 0.61564E-02 Markov E=    -121.041837201057     t=      542.7
guidesymopt> initial guidesym value for identity orientation=    -20.24452122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43604492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02844091     iterations=     8 aa    -0.803518       -0.444718       -0.432826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26185451     iterations=    16 aa    -0.235262       -0.334290         1.91310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78079482     iterations=    10 aa     -1.88461        -1.96655        -1.59063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40904987     iterations=     5 aa      1.52865        0.258499         2.04710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78448086     iterations=    14 aa     0.689330        -2.16150       -0.678073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57057512     iterations=     5 aa    -0.922874       -0.135416E-01    -2.08899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34197184     iterations=     6 aa     0.435658       -0.430790E-01     2.62684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90530916     iterations=    22 aa     -1.34774         1.73550       -0.299285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35687369     iterations=     9 aa     0.639367        -2.78948        0.358470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90530916     iterations=    12 aa     0.721965         2.42727        -1.23545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47328443     iterations=    22 aa      1.79470        -1.70320        -1.53167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21664257     iterations=    12 aa      2.02872        0.196237        0.221194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21664257     iterations=    13 aa      1.68660        -1.25915       -0.695665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22233198     iterations=     8 aa     -1.45848         1.60967        -1.84785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78079482     iterations=    12 aa    -0.849426        0.632737        0.201553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78079482     iterations=    12 aa     0.327795        -2.16426       -0.792742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22233198     iterations=    10 aa    -0.350470         1.76778         1.96248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26185451     iterations=    15 aa      2.69955        0.757690        0.138185    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12614871     iterations=    17 aa     -1.85022         2.06114        -1.55305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02844091     iterations=    19 aa      2.20338        0.592685       -0.511458    
guidesymopt> BEST orientation guidesym value     -21.12614871     for aa     -1.850222554         2.061144523        -1.553054623     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9039932     RMS=    0.6156443551E-02
guidesymcheck> mean and sd:         0.4061812519        0.2994217980 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4200686278        0.3472975504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7771906180        2.1587064410       -3.5078916117
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8867 E=    -121.011910514778     steps=  109 RMS= 0.75441E-02 Markov E=    -120.903993151684     t=      542.8
guidesymopt> initial guidesym value for identity orientation=    -20.19269855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78202387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78202387     iterations=    11 aa    -0.862331        0.608189        0.204049    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78202387     iterations=    20 aa      2.23159        0.147385        0.926175    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78202387     iterations=    12 aa     0.536809E-01     1.19101        -1.59224    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89064620     iterations=     8 aa    -0.970742        0.936197        -2.70454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20447837     iterations=    17 aa    -0.447072E-01     2.59238         1.76482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16729785     iterations=    11 aa      1.15733        0.878361        0.221188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20447837     iterations=    18 aa      1.84331        0.705288        0.452541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31729139     iterations=     9 aa     0.610290E-01    -1.61969        -2.16308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16387072     iterations=     8 aa      1.31852       -0.923300E-02    -2.59709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20447837     iterations=    19 aa     0.136390        -1.81387         2.66855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36165897     iterations=    12 aa    -0.799804E-01    0.207978         2.96297    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89064620     iterations=    18 aa    -0.891404       -0.317587       -0.731057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33316798     iterations=    11 aa    -0.916813         1.98846        0.742178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36469298     iterations=    14 aa    -0.500990        -1.40012        -1.03834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29846397     iterations=     9 aa     -2.38964        0.383461         1.91463    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89064620     iterations=     9 aa    -0.826733       -0.432135       -0.473209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21049405     iterations=    11 aa     0.801799E-01   -0.370377        0.494871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12806404     iterations=    12 aa    -0.126024E-03    -3.10201       -0.536530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25959750     iterations=    10 aa    -0.195756         1.37361       -0.141916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16729785     iterations=    13 aa      1.30664        0.628729       -0.107308    
guidesymopt> BEST orientation guidesym value     -20.89064620     for aa    -0.8267328347       -0.4321350356       -0.4732085436     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0119105     RMS=    0.7544143029E-02
guidesymcheck> mean and sd:         0.4237783590        0.3107650948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4496311555        0.3400244543 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8868 E=    -119.629622084874     steps=  110 RMS= 0.71526E-02 Markov E=    -121.011910514778     t=      542.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8869 E=    -120.907066034600     steps=   59 RMS= 0.75103E-02 Markov E=    -121.011910514778     t=      543.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8870 E=    -119.960326800171     steps=  138 RMS= 0.73282E-02 Markov E=    -121.011910514778     t=      543.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8871 E=    -119.984706402243     steps=  101 RMS= 0.78743E-02 Markov E=    -121.011910514778     t=      543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8872 E=    -120.329013212405     steps=  114 RMS= 0.71220E-02 Markov E=    -121.011910514778     t=      543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8873 E=    -120.358288582713     steps=  141 RMS= 0.55734E-02 Markov E=    -121.011910514778     t=      543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8874 E=    -120.874957982340     steps=   81 RMS= 0.45931E-02 Markov E=    -121.011910514778     t=      543.3
guidesymopt> initial guidesym value for identity orientation=    -20.44378260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63160657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27633861     iterations=     9 aa     0.967717         1.19726        0.125386E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11408845     iterations=    18 aa    -0.408040E-01    -1.03461         1.47167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67298286     iterations=     9 aa     -1.98771         1.69636       -0.280401E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11408845     iterations=    17 aa    -0.605508       -0.716037        0.254887    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11408845     iterations=    11 aa      1.32191         1.77807        0.222533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57046105     iterations=     8 aa      1.06751         1.49138       -0.675510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26605087     iterations=     8 aa    -0.415233        0.804397        -2.00437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69615548     iterations=     9 aa     0.310919        -2.01026        -2.02704    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12287757     iterations=    10 aa     -2.10926        -1.48517         1.28564    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25271890     iterations=    16 aa     -1.33600        -1.68179        0.179955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67298286     iterations=    14 aa     0.558396         2.76839       -0.682337    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25271890     iterations=     8 aa      1.13699       -0.369309        -1.91032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27633861     iterations=     9 aa     0.950115E-01     1.62355        0.987588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97465352     iterations=    15 aa      2.27733        0.638367         1.01821    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67298286     iterations=    14 aa    -0.443451       -0.651160        -2.90350    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25271890     iterations=    14 aa      1.13307       -0.541602        -2.13745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63160657     iterations=    10 aa      3.10829       -0.859465        0.122770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28977369     iterations=    10 aa      2.35695         1.48249        0.603294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97465352     iterations=    16 aa      2.28586        0.494398        0.960351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34057722     iterations=     9 aa      2.59916        -1.06652       -0.147213    
guidesymopt> BEST orientation guidesym value     -21.25271890     for aa      1.133069086       -0.5416021919        -2.137450927     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8749580     RMS=    0.4593124488E-02
guidesymcheck> mean and sd:         0.4415293708        0.3451628239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6095413554        1.6095413554       -3.5524605160
guidesymcheck> mean and sd:         0.4272565081        0.3015714905 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8875 E=    -120.853913025601     steps=   80 RMS= 0.50708E-02 Markov E=    -120.874957982340     t=      543.4
guidesymopt> initial guidesym value for identity orientation=    -20.32915655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54329196    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62623389     iterations=    12 aa      1.28117        -1.04538       -0.969124    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12387096     iterations=    16 aa      1.12019       -0.167520        -1.69059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12387096     iterations=    12 aa    -0.467063         1.14151         2.11768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09487146     iterations=    15 aa     -1.03004        0.323098        -1.86875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59274099     iterations=    17 aa    -0.662037         1.66767        0.744604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09487146     iterations=    18 aa     0.771266        -3.15634        -1.42085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71866410     iterations=    14 aa      2.21947       -0.370771         1.00456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92948989     iterations=    22 aa    -0.174029        -1.14714        -1.89884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53132101     iterations=    12 aa      2.71113       -0.588305        -1.02374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92948989     iterations=    11 aa     0.708982         2.39983        -1.22577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42121275     iterations=     9 aa      2.05407         1.02039        -1.82265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42121275     iterations=    10 aa      1.64622       -0.195167         1.88605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59274099     iterations=    10 aa     -1.26402       -0.898279        -1.33613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59274099     iterations=    16 aa     0.534932         1.65758       -0.262937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68872709     iterations=     8 aa     -2.21287        0.295200        -1.34602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59274099     iterations=    14 aa     -1.09309        -1.03320        -1.11529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62623389     iterations=    12 aa    -0.284202         2.02628        -1.99860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31610543     iterations=     9 aa     0.245665         2.57481         1.66020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85943628     iterations=    19 aa     -1.02427       -0.633556         2.15349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22508141     iterations=    10 aa     -2.82447       -0.549063         1.16528    
guidesymopt> BEST orientation guidesym value     -21.12387096     for aa    -0.4670629428         1.141508034         2.117680106     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8539130     RMS=    0.5070801013E-02
guidesymcheck> mean and sd:         0.4222624177        0.3193955644 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4173183759        0.3069193933 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8876 E=    -120.853604149367     steps=   75 RMS= 0.62716E-02 Markov E=    -120.853913025601     t=      543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8877 E=    -120.340192520597     steps=  111 RMS= 0.77245E-02 Markov E=    -120.853604149367     t=      543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8878 E=    -119.238560881876     steps=  121 RMS= 0.67727E-02 Markov E=    -120.853604149367     t=      543.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8879 E=    -120.746644124962     steps=   76 RMS= 0.65193E-02 Markov E=    -120.853604149367     t=      543.6
guidesymopt> initial guidesym value for identity orientation=    -20.03440877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71998993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06816857     iterations=    15 aa      1.65259        0.703971       -0.884542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41376517     iterations=     8 aa      1.02255       -0.490131         2.96982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03063284     iterations=    11 aa    -0.941683        -1.55734       -0.965872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52935112     iterations=    11 aa    -0.378146         2.27296       -0.843116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91084264     iterations=     7 aa    -0.448827        0.577277         1.01036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13106128     iterations=     9 aa     -1.82443       -0.313123        -1.95087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42060807     iterations=    15 aa     -1.12325        0.195726        -1.91665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41376517     iterations=    17 aa    -0.740996         2.42294        0.668978    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71998993     iterations=     7 aa    -0.996733        0.951505E-01     1.00733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06816857     iterations=    12 aa      1.71952        0.590519       -0.986215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90928582     iterations=     6 aa    -0.828601        0.938930        -1.37344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97197967     iterations=     9 aa    -0.202119E-01   -0.234182       -0.724160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48164878     iterations=    11 aa    -0.668585       -0.634404        0.989868E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13106128     iterations=     8 aa     -1.39163       -0.868181        -1.39295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41376517     iterations=     9 aa     -2.01827         1.88498         1.01192    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71998993     iterations=    13 aa     0.396634         1.16949        -2.26833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03063284     iterations=    13 aa    -0.937368         1.15685        0.919882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40242045     iterations=    16 aa    -0.346237         2.28903        -1.56785    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71998993     iterations=    19 aa      1.90090         1.88421         1.37013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97197967     iterations=    11 aa     -2.62230         1.39844        0.246949    
guidesymopt> BEST orientation guidesym value     -20.71998993     for aa     0.3966335551         1.169488326        -2.268332786     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7466441     RMS=    0.6519322124E-02
guidesymcheck> mean and sd:         0.4274930310        0.2844273921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4719257918        0.3433831601 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8880 E=    -120.644172832102     steps=   62 RMS= 0.61449E-02 Markov E=    -120.746644124962     t=      543.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8881 E=    -120.766811481830     steps=   83 RMS= 0.46237E-02 Markov E=    -120.746644124962     t=      543.7
guidesymopt> initial guidesym value for identity orientation=    -19.96024334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39305066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91553299     iterations=     9 aa      1.06827        -1.03144        -2.05047    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55249482     iterations=     8 aa     0.143020         1.15196        -1.92320    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55249482     iterations=    16 aa     0.532062         1.19640        -2.42930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94126755     iterations=     8 aa    -0.427295       -0.130111       -0.295811    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55461874     iterations=     8 aa     -1.02237        0.435939        -2.01087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01817332     iterations=     6 aa      2.27854         1.74986        0.664868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23061177     iterations=    12 aa     0.501013        -1.84873        -1.80305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11549117     iterations=     8 aa     -2.16263        0.344563E-01     1.74941    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78652509     iterations=     8 aa     0.777428        0.631994       -0.251833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11549117     iterations=     9 aa     0.819817E-01     1.76209       -0.455972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01817332     iterations=    14 aa      1.69323         2.48349        0.753947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58278510     iterations=     7 aa     -1.03977         1.97468       -0.513729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04454684     iterations=     8 aa     -1.10622        -1.30296        -2.24670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23061177     iterations=    14 aa    -0.220548         2.03252        -1.98591    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78652509     iterations=    10 aa    -0.147949         1.12020         1.59867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55249482     iterations=    14 aa     0.810337        -2.09461       -0.635090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09226418     iterations=    14 aa      1.14667        -1.41433        0.463796    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78652509     iterations=    15 aa      1.04898        0.188423        -1.17029    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55461874     iterations=    20 aa      2.34410       -0.606157E-01   -0.760035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93710891     iterations=    11 aa      2.63079         1.10192        0.276945    
guidesymopt> BEST orientation guidesym value     -20.78652509     for aa    -0.1479489879         1.120199185         1.598673971     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7668115     RMS=    0.4623746964E-02
guidesymcheck> mean and sd:         0.4414514549        0.3299369520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5281361990        1.5281361990       -3.2976619605
guidesymcheck> mean and sd:         0.4309537292        0.3141791846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4833326506        2.3690044311       -3.3497407727
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8882 E=    -121.126496895160     steps=   63 RMS= 0.54177E-02 Markov E=    -120.766811481830     t=      543.8
guidesymopt> initial guidesym value for identity orientation=    -20.02839655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67442216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00410240     iterations=     7 aa     -2.63707       -0.691355        -1.55376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56142938     iterations=    18 aa    -0.354793         2.46145       -0.679529    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67442216     iterations=    12 aa     -1.01684        0.142047        0.857360    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70646950     iterations=    25 aa     -1.05751        0.511663        -2.13535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54484245     iterations=    13 aa    -0.680839        0.801116        0.162216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55257881     iterations=     6 aa    -0.123605         2.13695         2.14605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55257881     iterations=    12 aa     0.635080         1.72925         1.63657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54484245     iterations=    15 aa    -0.874834        0.614907        0.621223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05619868     iterations=    11 aa     -2.18658         2.00152        0.227116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55257881     iterations=     7 aa     -1.57250        0.282967       -0.490410    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70646950     iterations=    16 aa     0.340247        -1.11079         2.08548    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70646950     iterations=    17 aa    -0.286263         2.40223         1.00994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56142938     iterations=    13 aa    -0.634811         2.36861       -0.578193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67442216     iterations=    16 aa      2.02043       -0.772057        0.281263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20702013     iterations=     7 aa     -1.14907        -1.27030        -2.28552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56142938     iterations=    19 aa     0.793745       -0.136057        0.984681    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70646950     iterations=    13 aa    -0.102617        -1.02110         1.37537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21126611     iterations=     6 aa      1.22137        -1.09401         1.43525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67442216     iterations=    14 aa     -1.06646       -0.946514E-01     1.26881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99482676     iterations=    13 aa      1.41415         2.39667        0.355701    
guidesymopt> BEST orientation guidesym value     -20.70646950     for aa    -0.1026167800        -1.021095368         1.375367730     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1264969     RMS=    0.5417659013E-02
guidesymcheck> mean and sd:         0.4493631095        0.2999198201 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5533913641        1.5533913641       -2.9511502784
guidesymcheck> mean and sd:         0.4541980877        0.2993332553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4231500354        1.4331207442       -3.6085474573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8883 E=    -119.747779454787     steps=  182 RMS= 0.73605E-02 Markov E=    -121.126496895160     t=      543.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8884 E=    -120.699717513641     steps=  128 RMS= 0.79229E-02 Markov E=    -121.126496895160     t=      544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8885 E=    -119.035291400196     steps=   86 RMS= 0.56837E-02 Markov E=    -121.126496895160     t=      544.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8886 E=    -121.125842417564     steps=   56 RMS= 0.58642E-02 Markov E=    -121.126496895160     t=      544.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8887 E=    -120.071812378069     steps=  115 RMS= 0.53344E-02 Markov E=    -121.125842417564     t=      544.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8888 E=    -119.669991384188     steps=  148 RMS= 0.73955E-02 Markov E=    -121.125842417564     t=      544.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8889 E=    -120.697915503524     steps=   64 RMS= 0.68976E-02 Markov E=    -121.125842417564     t=      544.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8890 E=    -119.739282140618     steps=  121 RMS= 0.53312E-02 Markov E=    -121.125842417564     t=      544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8891 E=    -119.736957655451     steps=   69 RMS= 0.76491E-02 Markov E=    -121.125842417564     t=      544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8892 E=    -121.135840698225     steps=   59 RMS= 0.65132E-02 Markov E=    -121.125842417564     t=      544.4
guidesymopt> initial guidesym value for identity orientation=    -20.06689153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76520577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08214908     iterations=     9 aa      3.16996       -0.853192        0.633070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25594278     iterations=     4 aa    -0.527964         1.28915        -1.92224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57964501     iterations=    11 aa     0.804042       -0.559251        0.664947E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76520577     iterations=    14 aa     -1.07801       -0.806036E-01     1.26802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75303927     iterations=    14 aa    -0.687496         1.12506         2.36228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26322571     iterations=    11 aa      1.47466        0.204780         1.67536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25594278     iterations=    10 aa      1.47038        -1.52267       -0.914355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41205702     iterations=    20 aa     -1.20501         1.16005        -1.01107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44970397     iterations=    10 aa     0.524478        -2.02641        -2.09621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12927642     iterations=     8 aa     -1.33665        0.729073         1.28321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62022540     iterations=    13 aa    -0.729190       -0.555908       -0.162486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17609847     iterations=     7 aa     -1.82697       -0.659575        -1.28652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57964501     iterations=    13 aa    -0.324035        -1.18929        -2.14993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75303927     iterations=     9 aa     0.994424        0.284642       -0.947281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20461388     iterations=     7 aa     -1.18829         1.40422        0.516596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41205702     iterations=    10 aa      1.29915       -0.978799       -0.832527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43827285     iterations=     7 aa      1.22500        0.114150        0.454992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26322571     iterations=     7 aa     -2.01526        0.911714E-01     1.09425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61215285     iterations=    11 aa      2.40791       -0.804150        -1.14694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62022540     iterations=    20 aa      2.37825       -0.313095       -0.903398    
guidesymopt> BEST orientation guidesym value     -20.76520577     for aa     -1.078007890       -0.8060360435E-01     1.268024413     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1358407     RMS=    0.6513244235E-02
guidesymcheck> mean and sd:         0.4374051179        0.2964043210 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4570471207        0.3294296155 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8893 E=    -120.755400709570     steps=   82 RMS= 0.53603E-02 Markov E=    -121.135840698225     t=      544.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8894 E=    -119.905945377724     steps=  134 RMS= 0.67244E-02 Markov E=    -121.135840698225     t=      544.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8895 E=    -121.135584892741     steps=   62 RMS= 0.76891E-02 Markov E=    -121.135840698225     t=      544.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8896 E=    -120.584349158061     steps=  117 RMS= 0.78309E-02 Markov E=    -121.135584892741     t=      544.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8897 E=    -119.982929535982     steps=  130 RMS= 0.79388E-02 Markov E=    -121.135584892741     t=      544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8898 E=    -119.048040114771     steps=   79 RMS= 0.66771E-02 Markov E=    -121.135584892741     t=      544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8899 E=    -119.989922372098     steps=   90 RMS= 0.74747E-02 Markov E=    -121.135584892741     t=      544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8900 E=    -119.455705670457     steps=   96 RMS= 0.60741E-02 Markov E=    -121.135584892741     t=      544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8901 E=    -118.843780754661     steps=   72 RMS= 0.70223E-02 Markov E=    -121.135584892741     t=      545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8902 E=    -119.595619363640     steps=  106 RMS= 0.62538E-02 Markov E=    -121.135584892741     t=      545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8903 E=    -121.134055140223     steps=   65 RMS= 0.78674E-02 Markov E=    -121.135584892741     t=      545.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8904 E=    -119.736949166328     steps=  114 RMS= 0.53728E-02 Markov E=    -121.134055140223     t=      545.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8905 E=    -119.811216049125     steps=  103 RMS= 0.64200E-02 Markov E=    -121.134055140223     t=      545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8906 E=    -118.623865458036     steps=   83 RMS= 0.71784E-02 Markov E=    -121.134055140223     t=      545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8907 E=    -121.125431718381     steps=   61 RMS= 0.78764E-02 Markov E=    -121.134055140223     t=      545.3
guidesymopt> initial guidesym value for identity orientation=    -20.02178581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81326855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25771699     iterations=    11 aa     0.336201        -1.41826        0.613312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24291312     iterations=    10 aa     0.204786E-01    0.690959        -2.16790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08437876     iterations=    11 aa    -0.192095        0.515285E-01     1.37619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68516924     iterations=    12 aa    -0.936468         1.64400        -1.73720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68269587     iterations=    15 aa     -1.16452        -2.35367        -1.08573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24883621     iterations=     7 aa     0.197184       -0.200123E-01     1.26998    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81326855     iterations=    12 aa      2.23835        0.283880        0.841568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71942686     iterations=    12 aa      2.33134        -1.37844        -1.31375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76622995     iterations=    18 aa      1.17949        -1.73565       -0.123184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20510862     iterations=    10 aa     0.366471       -0.270217E-01    -1.88811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50853040     iterations=     7 aa      2.50491        -1.60120        -1.11705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76622995     iterations=    15 aa    -0.658989        0.811694       -0.308444E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20510862     iterations=    19 aa     0.385021       -0.142749        -2.44328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08437876     iterations=    10 aa     0.259801        -2.96886       -0.138922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25771699     iterations=    11 aa     -1.01888         1.52749         1.06079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20510862     iterations=    23 aa     0.211095        0.233499       -0.866107E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57123315     iterations=    15 aa    -0.951831         2.21326       -0.454967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22058123     iterations=    17 aa    -0.500613        -1.37698        -1.00776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54098675     iterations=    12 aa     0.994405        0.992359         1.64142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68516924     iterations=    11 aa      1.27507         1.04080        0.897362    
guidesymopt> BEST orientation guidesym value     -20.81326855     for aa      2.238354355        0.2838803226        0.8415679580     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1254317     RMS=    0.7876445769E-02
guidesymcheck> mean and sd:         0.4579462717        0.3492474402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6654338923        1.6654338923       -3.7881682581
guidesymcheck> mean and sd:         0.4570213378        0.3673034433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.2184236988        3.7051263548       -2.8851160741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8908 E=    -120.244629200317     steps=  105 RMS= 0.76420E-02 Markov E=    -121.125431718381     t=      545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8909 E=    -119.713533702698     steps=   71 RMS= 0.75198E-02 Markov E=    -121.125431718381     t=      545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8910 E=    -120.489797311636     steps=  111 RMS= 0.73180E-02 Markov E=    -121.125431718381     t=      545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8911 E=    -120.509406195413     steps=   78 RMS= 0.72833E-02 Markov E=    -121.125431718381     t=      545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8912 E=    -120.723529473275     steps=   72 RMS= 0.56040E-02 Markov E=    -121.125431718381     t=      545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8913 E=    -119.127921081928     steps=   97 RMS= 0.74070E-02 Markov E=    -121.125431718381     t=      545.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8914 E=    -121.125407291355     steps=   49 RMS= 0.70602E-02 Markov E=    -121.125431718381     t=      545.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8915 E=    -120.796507944581     steps=  134 RMS= 0.69317E-02 Markov E=    -121.125407291355     t=      545.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8916 E=    -120.553609944535     steps=   98 RMS= 0.70107E-02 Markov E=    -121.125407291355     t=      545.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8917 E=    -119.152239236052     steps=  145 RMS= 0.62150E-02 Markov E=    -121.125407291355     t=      545.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8918 E=    -120.157970719708     steps=  119 RMS= 0.78528E-02 Markov E=    -121.125407291355     t=      545.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8919 E=    -121.135629502196     steps=   65 RMS= 0.76452E-02 Markov E=    -121.125407291355     t=      546.0
guidesymopt> initial guidesym value for identity orientation=    -20.13200514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59210015    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70311797     iterations=    19 aa    -0.692663E-01     1.10450         1.49465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36630622     iterations=     7 aa     -2.51486         1.83131       -0.456055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36630622     iterations=     7 aa      1.34794        -2.66005        0.387476    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70311797     iterations=     8 aa     -2.08176       -0.712092       -0.552649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01803311     iterations=     8 aa    -0.242401         1.56130       -0.846808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23304924     iterations=    15 aa     -1.48029        0.923912       -0.252591E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27467317     iterations=     8 aa      1.07286       -0.720965        0.761273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17711274     iterations=     9 aa     0.837143        -1.13067        0.529777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36630622     iterations=    11 aa    -0.161010        0.318791         2.15770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50194076     iterations=    14 aa     -1.53045         1.25228       -0.645541    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70311797     iterations=    12 aa     -1.44413        -1.58915        0.260618E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59210015     iterations=    23 aa    -0.492178        0.930569       -0.363973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59210015     iterations=    13 aa     -1.22975       -0.213225         1.88298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06380752     iterations=    10 aa     -1.83317        0.661782         2.31004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27467317     iterations=     8 aa     -1.95129        0.539609         1.01606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23029468     iterations=     7 aa     0.490505        0.196658E-01     1.49411    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85420551     iterations=    10 aa     -2.13251         1.85106         1.39283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58872312     iterations=    12 aa     -2.32572        0.808998        0.520822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58872312     iterations=    12 aa     0.194720         2.50323       -0.666437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43934500     iterations=    15 aa     -1.22594        -2.96980        0.244693    
guidesymopt> BEST orientation guidesym value     -20.85420551     for aa     -2.132510856         1.851058269         1.392826021     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1356295     RMS=    0.7645172730E-02
guidesymcheck> mean and sd:         0.4412581506        0.2856223212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5034678828        1.5034678828       -3.3022643622
guidesymcheck> mean and sd:         0.4411070366        0.2689635517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8920 E=    -120.709165104787     steps=   98 RMS= 0.77544E-02 Markov E=    -121.135629502196     t=      546.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8921 E=    -119.455456419769     steps=   61 RMS= 0.75597E-02 Markov E=    -121.135629502196     t=      546.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8922 E=    -120.485139887884     steps=  157 RMS= 0.67266E-02 Markov E=    -121.135629502196     t=      546.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8923 E=    -120.574587730878     steps=   76 RMS= 0.64131E-02 Markov E=    -121.135629502196     t=      546.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8924 E=    -119.831965314400     steps=   87 RMS= 0.78647E-02 Markov E=    -121.135629502196     t=      546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8925 E=    -121.136859042448     steps=  109 RMS= 0.77608E-02 Markov E=    -121.135629502196     t=      546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8926 E=    -120.763325068789     steps=   80 RMS= 0.53828E-02 Markov E=    -121.136859042448     t=      546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8927 E=    -121.136964210459     steps=   72 RMS= 0.64844E-02 Markov E=    -121.136859042448     t=      546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8928 E=    -120.869913926344     steps=   71 RMS= 0.75751E-02 Markov E=    -121.136964210459     t=      546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8929 E=    -120.479988687356     steps=  122 RMS= 0.76129E-02 Markov E=    -121.136964210459     t=      546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8930 E=    -120.650389667132     steps=  105 RMS= 0.50917E-02 Markov E=    -121.136964210459     t=      546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8931 E=    -120.268588625533     steps=   89 RMS= 0.68089E-02 Markov E=    -121.136964210459     t=      546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8932 E=    -120.723351618015     steps=   86 RMS= 0.78689E-02 Markov E=    -121.136964210459     t=      546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8933 E=    -121.137280884822     steps=   60 RMS= 0.73032E-02 Markov E=    -121.136964210459     t=      546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8934 E=    -119.850507975037     steps=  110 RMS= 0.69692E-02 Markov E=    -121.137280884822     t=      546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8935 E=    -120.275186640818     steps=   73 RMS= 0.69858E-02 Markov E=    -121.137280884822     t=      546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8936 E=    -121.137664142350     steps=   63 RMS= 0.52205E-02 Markov E=    -121.137280884822     t=      546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8937 E=    -119.359758899543     steps=   91 RMS= 0.71476E-02 Markov E=    -121.137664142350     t=      546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8938 E=    -121.136957780157     steps=   71 RMS= 0.61109E-02 Markov E=    -121.137664142350     t=      546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8939 E=    -121.110643621777     steps=   83 RMS= 0.78717E-02 Markov E=    -121.136957780157     t=      547.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8940 E=    -119.351131026470     steps=  130 RMS= 0.70611E-02 Markov E=    -121.136957780157     t=      547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8941 E=    -120.142556642465     steps=  120 RMS= 0.75179E-02 Markov E=    -121.136957780157     t=      547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8942 E=    -121.138153366719     steps=   70 RMS= 0.56803E-02 Markov E=    -121.136957780157     t=      547.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8943 E=    -119.903272016440     steps=  103 RMS= 0.73084E-02 Markov E=    -121.138153366719     t=      547.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8944 E=    -120.768973959355     steps=   75 RMS= 0.66259E-02 Markov E=    -121.138153366719     t=      547.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8945 E=    -121.137642257849     steps=   87 RMS= 0.64892E-02 Markov E=    -121.138153366719     t=      547.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8946 E=    -120.483901320210     steps=   64 RMS= 0.57501E-02 Markov E=    -121.137642257849     t=      547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8947 E=    -120.385303914756     steps=   98 RMS= 0.64336E-02 Markov E=    -121.137642257849     t=      547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8948 E=    -120.951296220037     steps=   71 RMS= 0.73158E-02 Markov E=    -121.137642257849     t=      547.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8949 E=    -120.740555785512     steps=  103 RMS= 0.65424E-02 Markov E=    -121.137642257849     t=      547.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8950 E=    -119.531322774536     steps=   77 RMS= 0.54181E-02 Markov E=    -121.137642257849     t=      547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8951 E=    -121.137234573543     steps=   66 RMS= 0.77619E-02 Markov E=    -121.137642257849     t=      547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8952 E=    -119.774097426932     steps=  104 RMS= 0.69818E-02 Markov E=    -121.137234573543     t=      547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8953 E=    -121.136760763042     steps=  109 RMS= 0.59446E-02 Markov E=    -121.137234573543     t=      547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8954 E=    -121.118520239691     steps=   78 RMS= 0.56637E-02 Markov E=    -121.136760763042     t=      547.8
guidesymopt> initial guidesym value for identity orientation=    -20.16101070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83819959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46517672     iterations=    13 aa     -1.31374         1.17753        -1.30509    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83819959     iterations=     9 aa    -0.930376        -1.19999         2.66944    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06881810     iterations=    18 aa     -1.47962        0.961042        0.185550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52087691     iterations=     9 aa      2.18139        -1.80558         1.29292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24737776     iterations=    13 aa     -1.55272         1.71456       -0.487691    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86065568     iterations=    11 aa    -0.914199       -0.111814        -1.15528    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86065568     iterations=    22 aa     0.171989E-01   -0.972750         1.57763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12463500     iterations=    10 aa     -1.20721       -0.691348        0.921358E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83819959     iterations=     8 aa     -1.50350        -2.24981        -1.53723    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86065568     iterations=    17 aa    -0.699409         2.45667         1.05680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79826833     iterations=     8 aa      1.80616         2.24181        0.872335E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17622266     iterations=    10 aa    -0.914219         1.62138        0.608677    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86065568     iterations=     8 aa      1.59832         1.62013        0.543153E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17876646     iterations=    13 aa     0.373751         1.50405       -0.715932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21823821     iterations=     8 aa      1.55381        -2.67983        0.339587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37505991     iterations=     9 aa      1.43056       -0.883592        -2.47379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83819959     iterations=    13 aa      1.68442        -1.26762       -0.313697E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17514289     iterations=    12 aa    -0.222724         2.18086        0.250418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12463500     iterations=     7 aa     -1.43562        0.817505E-02   -0.780144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50857916     iterations=    21 aa     -1.44979         1.60284       -0.295587    
guidesymopt> BEST orientation guidesym value     -20.86065568     for aa     0.1719892388E-01   -0.9727503397         1.577631436     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1185202     RMS=    0.5663673508E-02
guidesymcheck> mean and sd:         0.4323968931        0.2922183084 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4650542412        0.3680597514 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7793277000        2.2495838326       -3.4245145266
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8955 E=    -121.016531679488     steps=  117 RMS= 0.66626E-02 Markov E=    -121.118520239691     t=      547.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8956 E=    -121.117120083756     steps=   68 RMS= 0.73730E-02 Markov E=    -121.118520239691     t=      547.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8957 E=    -120.469649748814     steps=  147 RMS= 0.76833E-02 Markov E=    -121.117120083756     t=      548.0
guidesymopt> initial guidesym value for identity orientation=    -20.22530936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32201975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19871770     iterations=    16 aa    -0.105200       -0.983018         1.38955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19871770     iterations=    17 aa    -0.130079       -0.973812         1.34165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50094339     iterations=    10 aa      1.05831        0.502720         2.20520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31161053     iterations=    12 aa      1.39596        -2.71871        0.350233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24403602     iterations=     8 aa     -1.99885        -1.24041       -0.923086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36532939     iterations=     7 aa      1.54343        -1.10128         1.27234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42143458     iterations=    11 aa      1.53924         1.11012        -1.10434    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19871770     iterations=    10 aa      2.37262       -0.633368       -0.985976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50601922     iterations=    10 aa     0.976265         1.00598        -2.22537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67602079     iterations=     7 aa     0.873087        0.938003E-01     1.97721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44854934     iterations=     7 aa     -1.91141        0.144099        0.143402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55760460     iterations=    10 aa    -0.878415        -2.37612        -1.39192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24221750     iterations=     7 aa      1.41721        -2.21129        0.275041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16323901     iterations=     7 aa     -2.21403         1.96118       -0.746922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54551444     iterations=    15 aa    -0.177993        -2.02567        0.765673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50094339     iterations=    13 aa     -2.31298        0.210340        0.721446    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19871770     iterations=    11 aa    -0.777979       -0.467754       -0.320813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54551444     iterations=    25 aa     0.919346        -2.05289         1.35566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50094339     iterations=    12 aa      1.28419         2.29311        -1.26380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29462487     iterations=    12 aa     0.482114E-01    0.155797        -1.88619    
guidesymopt> BEST orientation guidesym value     -21.19871770     for aa    -0.1300792424       -0.9738115004         1.341645189     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4696497     RMS=    0.7683349876E-02
guidesymcheck> mean and sd:         0.3635700754        0.2753388371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3581351156        1.3581351156       -4.0176576372
guidesymcheck> mean and sd:         0.3833578455        0.3173975472 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5310024891        2.2552969729       -3.4259508072
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8958 E=    -119.257427260380     steps=   99 RMS= 0.70128E-02 Markov E=    -120.469649748814     t=      548.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8959 E=    -120.149988832095     steps=   92 RMS= 0.73601E-02 Markov E=    -120.469649748814     t=      548.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8960 E=    -120.456380629138     steps=   98 RMS= 0.73905E-02 Markov E=    -120.469649748814     t=      548.2
guidesymopt> initial guidesym value for identity orientation=    -20.17288601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64210791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22798815     iterations=     9 aa     0.143791        0.948081        0.159338E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05572014     iterations=    12 aa    -0.241303         2.45462        0.982514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11853631     iterations=     8 aa      1.36200        0.614278        -1.39657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58997011     iterations=    11 aa      2.41666        0.473481         1.01168    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05572014     iterations=    19 aa      1.78942        -2.20238        -1.36114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50641946     iterations=     8 aa      2.19662         1.39025       -0.464816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35702727     iterations=    13 aa     -2.06306        0.847003         1.80357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07964589     iterations=    16 aa    -0.939117E-01   -0.952737        -2.95113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26541790     iterations=    14 aa     -1.88500       -0.899580        -1.68952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38092315     iterations=     7 aa     -1.92153       -0.329985        0.474496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07964589     iterations=     6 aa     0.623650        0.139800        0.655869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27923790     iterations=    13 aa    -0.196530        0.292369         2.82997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44039872     iterations=     8 aa      1.24710         1.04842        0.941713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64210791     iterations=    14 aa     0.220875E-01     1.19463        -1.72008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68156910     iterations=     6 aa     0.891990        0.500006         2.71416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00319903     iterations=     7 aa    -0.503422        -2.91459        -1.12358    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05572014     iterations=     7 aa    -0.999588        0.419152        -1.99920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68156910     iterations=     7 aa     0.891434        0.400086         2.55332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22798815     iterations=     9 aa     0.169671        0.943835       -0.345084E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21887162     iterations=     5 aa    -0.999959       -0.697368         1.35214    
guidesymopt> BEST orientation guidesym value     -21.05572014     for aa      1.789418692        -2.202375603        -1.361142417     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4563806     RMS=    0.7390490742E-02
guidesymcheck> mean and sd:         0.4150410258        0.3788713291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.1542024939        2.1542024939       -2.9624485151
guidesymcheck> mean and sd:         0.4085456127        0.3535891347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8817844130        1.9328882419       -2.1790209859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8961 E=    -119.932759060014     steps=  101 RMS= 0.42040E-02 Markov E=    -120.456380629138     t=      548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8962 E=    -120.457450037724     steps=  123 RMS= 0.69360E-02 Markov E=    -120.456380629138     t=      548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8963 E=    -120.353330298555     steps=  117 RMS= 0.65584E-02 Markov E=    -120.457450037724     t=      548.4
guidesymopt> initial guidesym value for identity orientation=    -19.89277715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10130976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04694568     iterations=     7 aa     0.355313       -0.347635        -2.90184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31226275     iterations=    16 aa     -2.12242       -0.319615       -0.736262    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31226275     iterations=    11 aa      1.22710       -0.287008        -1.75139    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86744528     iterations=    10 aa     0.768046        -1.02292         2.73341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24858023     iterations=    10 aa     0.581284         1.05792        -2.30376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92461264     iterations=    12 aa     -1.62711       -0.261178        -1.28247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04694568     iterations=    13 aa     0.363253       -0.314757        -2.78370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08775847     iterations=    13 aa      1.14890        -1.95501        0.937783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31197383     iterations=    16 aa    -0.323019         1.25100         1.47489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04694568     iterations=     7 aa     -2.82666        0.719725       -0.403080    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86744528     iterations=    20 aa    -0.266795         2.46493        0.952440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08775847     iterations=     9 aa      1.73975        -1.65343         1.21066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98133038     iterations=    13 aa      1.54408       -0.755914         1.95050    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86744528     iterations=    12 aa    -0.649708       -0.584104        0.373920E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99247525     iterations=    10 aa      2.09107        0.563337         2.39717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31226275     iterations=    14 aa     0.612526        0.900793        0.389024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31905733     iterations=    22 aa     0.350035       -0.983025        -1.33092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27941728     iterations=    10 aa     -1.06573         2.17984       -0.204065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03700040     iterations=     8 aa      1.72605         1.44477        0.957973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07267349     iterations=     7 aa     -1.66667        -1.22313         1.11988    
guidesymopt> BEST orientation guidesym value     -20.86744528     for aa     0.7680457740        -1.022924469         2.733406386     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3533303     RMS=    0.6558392034E-02
guidesymcheck> mean and sd:         0.3673556766        0.2768484763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.2466198814        1.2466198814       -3.4414251311
guidesymcheck> mean and sd:         0.4121793863        0.3707830299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8755204747        2.6971525808       -3.3340754697
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8964 E=    -120.654259411289     steps=   94 RMS= 0.72305E-02 Markov E=    -120.353330298555     t=      548.5
guidesymopt> initial guidesym value for identity orientation=    -20.06039754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29223590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26285430     iterations=    12 aa      1.18260        0.129437        0.667442    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12498840     iterations=    12 aa    -0.781874        -2.13132       -0.233516    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40083851     iterations=     6 aa    -0.691280       -0.666200         2.72771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40083851     iterations=    14 aa     -1.11550         3.45449        0.701407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21677639     iterations=    10 aa     0.845568         1.91412         1.62711    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58131352     iterations=     9 aa     0.155763         1.05022        -1.53028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28229032     iterations=     6 aa     -2.01137       -0.158263         2.36044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40083851     iterations=     9 aa      2.28139         1.63571        0.941977    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95818574     iterations=    20 aa     -2.04265         2.11751         1.29401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19064987     iterations=    17 aa     0.479251         2.24020        -2.17191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71316915     iterations=    13 aa      1.40640         2.42110        -1.45927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58131352     iterations=     7 aa      2.38617        0.965577         1.26354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29223590     iterations=    13 aa     0.543389E-02    0.159982         2.51168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96595298     iterations=    11 aa     -1.82289         2.16864       -0.958126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14737837     iterations=     9 aa     0.728629        -2.27856        -1.16223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28229032     iterations=     8 aa     0.787680        -1.57062        0.532294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78790381     iterations=     9 aa      1.10176        0.262330       -0.923733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71316915     iterations=    10 aa     -2.13232        0.527609        0.301640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78790381     iterations=    10 aa     -1.92460       -0.798398       -0.438773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71316915     iterations=    25 aa     -1.01235        -2.73895         1.50381    
guidesymopt> BEST orientation guidesym value     -20.95818574     for aa     -2.042651520         2.117513923         1.294009197     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6542594     RMS=    0.7230464161E-02
guidesymcheck> mean and sd:         0.4095467565        0.3340355193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4307007028        1.4307007028       -3.2639076081
guidesymcheck> mean and sd:         0.4076747612        0.3341112079 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8965 E=    -120.654699743013     steps=   70 RMS= 0.65316E-02 Markov E=    -120.654259411289     t=      548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8966 E=    -120.401969954028     steps=  138 RMS= 0.67697E-02 Markov E=    -120.654699743013     t=      548.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8967 E=    -120.650440160803     steps=   60 RMS= 0.75567E-02 Markov E=    -120.654699743013     t=      548.7
guidesymopt> initial guidesym value for identity orientation=    -20.16061097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72648850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00217925     iterations=     6 aa      1.59352       -0.795052        0.269889E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17154822     iterations=    11 aa     -1.39173       -0.625113       -0.791570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44913941     iterations=    13 aa     0.719801E-01   -0.272569       -0.777113    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89513604     iterations=     9 aa     0.107829        0.945434        0.993134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22590074     iterations=     7 aa    -0.184554        -2.61339        -1.42836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36766200     iterations=    11 aa      1.38883       -0.844240       -0.958838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24917252     iterations=     6 aa    -0.190789       -0.198914         3.10793    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95015469     iterations=    16 aa    -0.858928       -0.129049       -0.963334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27555389     iterations=     7 aa      1.63205        0.764874        -1.93197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65123664     iterations=    14 aa      1.77820        -1.15462        0.172111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74335854     iterations=    20 aa     -2.42204       -0.857003         1.07481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74335854     iterations=    13 aa      1.07063         2.37572        -1.12155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00217925     iterations=     8 aa     -1.29812        -2.14317        -2.02390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19419229     iterations=    14 aa     -1.65757       -0.783390        -2.00800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76873566     iterations=    11 aa    -0.216910        -1.20168        -2.24834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22590074     iterations=     7 aa      2.12982       -0.177006        0.177754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27348255     iterations=     8 aa     0.372928       -0.262548        -2.64814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74335854     iterations=    17 aa    -0.202051       -0.990278        -1.81581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87130425     iterations=     8 aa     -1.13639         1.19295        0.352805    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95015469     iterations=    13 aa    -0.887079         2.50808         1.11616    
guidesymopt> BEST orientation guidesym value     -20.95015469     for aa    -0.8589282246       -0.1290490977       -0.9633344896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6504402     RMS=    0.7556676829E-02
guidesymcheck> mean and sd:         0.4006361442        0.3308201133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4144760001        0.3531722947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8968 E=    -119.751544837324     steps=  143 RMS= 0.63191E-02 Markov E=    -120.650440160803     t=      548.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8969 E=    -120.600452731755     steps=   63 RMS= 0.74535E-02 Markov E=    -120.650440160803     t=      548.9
guidesymopt> initial guidesym value for identity orientation=    -20.30343404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84942607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51438004     iterations=     8 aa      3.00506        -1.09074       -0.139458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27093672     iterations=    13 aa     0.154026        -1.89272        0.105741    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85619645     iterations=    18 aa     0.935521        0.496503       -0.452594    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85619645     iterations=    10 aa      1.03520        0.312964       -0.803247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51753082     iterations=     7 aa     0.834444         2.81646       -0.389640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68368085     iterations=    13 aa    -0.963220        0.128079        -2.17455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68436814     iterations=    15 aa      1.13828        -1.97280         1.60821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51753082     iterations=     8 aa     0.757750E-01   -0.320366       -0.898574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47054931     iterations=    10 aa     0.297151        -2.30560         2.27403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15091465     iterations=     9 aa    -0.568035        -1.80561        -1.69649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02140288     iterations=    19 aa      2.32171        0.375953       -0.502893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37067875     iterations=    11 aa      1.50338       -0.401906       -0.476833E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31899605     iterations=    16 aa     0.854036         1.60114         2.33480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15091465     iterations=     7 aa     -1.59448        -1.34368         2.09263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47054931     iterations=     7 aa     0.149280         2.08199         2.11166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87612311     iterations=    15 aa     0.809387        -1.99586       -0.550748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51438004     iterations=     7 aa     0.315870E-01   -0.100103        0.127640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51753082     iterations=    13 aa     0.390477        0.260258         2.91132    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68436814     iterations=    12 aa     0.496805        -2.04551         1.29692    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51753082     iterations=    14 aa     0.203288       -0.244705        0.153257E-01
guidesymopt> BEST orientation guidesym value     -21.02140288     for aa      2.321708142        0.3759530754       -0.5028934623     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6004527     RMS=    0.7453486203E-02
guidesymcheck> mean and sd:         0.4226247838        0.3550557764 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4119892884        0.3505742246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5019262075        2.4706837008       -3.1864573064
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8970 E=    -120.952078965641     steps=   84 RMS= 0.58381E-02 Markov E=    -120.600452731755     t=      548.9
guidesymopt> initial guidesym value for identity orientation=    -20.13527291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38163978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81600452     iterations=    10 aa    -0.753979E-01     1.18831         1.57147    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81600452     iterations=    19 aa     -1.45571         1.02706         2.99639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46514857     iterations=     8 aa      1.74676         2.45882         1.12302    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94809524     iterations=    17 aa      1.04352       -0.920967         1.05574    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81600452     iterations=    11 aa    -0.383791E-01     1.18000         1.51750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71605483     iterations=    14 aa     0.216490         2.40688        0.828442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58520016     iterations=     8 aa      1.94908         1.82356         1.50029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71605483     iterations=    12 aa      2.29590        -1.09791        -1.06627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58520016     iterations=    10 aa    -0.871525        0.552179        0.314407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44924709     iterations=     9 aa     -3.11213        0.101022         1.22096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58384389     iterations=    14 aa     0.406359         1.04703        -1.90759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66906792     iterations=    10 aa     -2.27437       -0.675526         1.25880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12812778     iterations=    11 aa      1.30484        -1.32271         1.10849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07965451     iterations=     9 aa      1.71465         1.57115        0.990816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44924709     iterations=    12 aa      2.58459        0.460379       -0.947558    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99336974     iterations=    16 aa    -0.498778        -2.22816        0.527055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19043986     iterations=     7 aa    -0.618228         1.64274         1.02000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13564177     iterations=    10 aa     0.841475       -0.995560        -1.06473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19043986     iterations=     9 aa     -1.46616         1.32478         1.67112    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99336974     iterations=    10 aa     -2.24219       -0.570836       -0.651480    
guidesymopt> BEST orientation guidesym value     -20.99336974     for aa    -0.4987777993        -2.228156691        0.5270550473     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9520790     RMS=    0.5838105660E-02
guidesymcheck> mean and sd:         0.4014831565        0.3123529320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3878055996        1.3878055996       -3.5147312254
guidesymcheck> mean and sd:         0.4143815417        0.3550188338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7602657349        2.2003154054       -3.2073010857
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8971 E=    -120.951209872003     steps=  115 RMS= 0.78792E-02 Markov E=    -120.952078965641     t=      549.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8972 E=    -120.631044292036     steps=   97 RMS= 0.77926E-02 Markov E=    -120.951209872003     t=      549.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8973 E=    -119.822105647642     steps=  135 RMS= 0.70467E-02 Markov E=    -120.951209872003     t=      549.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8974 E=    -119.168296226154     steps=   68 RMS= 0.76605E-02 Markov E=    -120.951209872003     t=      549.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8975 E=    -120.597675460074     steps=   79 RMS= 0.78483E-02 Markov E=    -120.951209872003     t=      549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8976 E=    -120.952689636434     steps=   73 RMS= 0.68542E-02 Markov E=    -120.951209872003     t=      549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8977 E=    -120.231852847145     steps=   86 RMS= 0.63608E-02 Markov E=    -120.952689636434     t=      549.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8978 E=    -119.682840088765     steps=  132 RMS= 0.71390E-02 Markov E=    -120.952689636434     t=      549.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8979 E=    -119.913735823821     steps=   83 RMS= 0.71434E-02 Markov E=    -120.952689636434     t=      549.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8980 E=    -120.497493690301     steps=  146 RMS= 0.58736E-02 Markov E=    -120.952689636434     t=      549.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8981 E=    -119.880773156088     steps=  175 RMS= 0.64188E-02 Markov E=    -120.952689636434     t=      549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8982 E=    -120.001540808715     steps=  102 RMS= 0.58268E-02 Markov E=    -120.952689636434     t=      549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8983 E=    -120.512849345245     steps=   80 RMS= 0.71945E-02 Markov E=    -120.952689636434     t=      549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8984 E=    -120.673139654921     steps=   73 RMS= 0.71835E-02 Markov E=    -120.952689636434     t=      549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8985 E=    -120.160821000011     steps=   95 RMS= 0.70917E-02 Markov E=    -120.952689636434     t=      549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8986 E=    -120.440783898423     steps=   68 RMS= 0.76282E-02 Markov E=    -120.952689636434     t=      549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8987 E=    -120.289615029829     steps=   81 RMS= 0.59980E-02 Markov E=    -120.952689636434     t=      550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8988 E=    -120.617362375465     steps=   58 RMS= 0.71125E-02 Markov E=    -120.952689636434     t=      550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8989 E=    -120.172600978716     steps=  171 RMS= 0.56583E-02 Markov E=    -120.952689636434     t=      550.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8990 E=    -120.466722930698     steps=   84 RMS= 0.76162E-02 Markov E=    -120.952689636434     t=      550.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8991 E=    -119.891899639923     steps=   92 RMS= 0.70518E-02 Markov E=    -120.952689636434     t=      550.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8992 E=    -120.363051747457     steps=   76 RMS= 0.74568E-02 Markov E=    -120.952689636434     t=      550.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8993 E=    -120.368152959625     steps=   59 RMS= 0.78355E-02 Markov E=    -120.952689636434     t=      550.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8994 E=    -120.952580124039     steps=   69 RMS= 0.63475E-02 Markov E=    -120.952689636434     t=      550.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8995 E=    -119.619654057354     steps=   74 RMS= 0.66346E-02 Markov E=    -120.952580124039     t=      550.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8996 E=    -120.952350152370     steps=   59 RMS= 0.71205E-02 Markov E=    -120.952580124039     t=      550.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8997 E=    -119.748661859844     steps=   81 RMS= 0.64141E-02 Markov E=    -120.952350152370     t=      550.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8998 E=    -120.164720379260     steps=   90 RMS= 0.78967E-02 Markov E=    -120.952350152370     t=      550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       8999 E=    -119.780342139875     steps=   83 RMS= 0.75836E-02 Markov E=    -120.952350152370     t=      550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9000 E=    -118.179763979531     steps=   83 RMS= 0.62027E-02 Markov E=    -120.952350152370     t=      550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9001 E=    -119.442686393195     steps=   92 RMS= 0.66410E-02 Markov E=    -120.952350152370     t=      550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9002 E=    -120.484829536433     steps=  145 RMS= 0.78646E-02 Markov E=    -120.952350152370     t=      550.7
guidesymopt> initial guidesym value for identity orientation=    -19.78704258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56097289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76616768     iterations=    12 aa     -1.55005       -0.156017         1.13628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37261280     iterations=     9 aa      2.32503       -0.277540        0.910406    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56097289     iterations=     6 aa      1.21005        0.859889         2.46912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84355155     iterations=     7 aa     -1.47266        0.179519        0.521650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14595756     iterations=     9 aa      1.28297         2.72066       -0.232687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14595756     iterations=     8 aa     0.279630        0.131483         3.10544    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56203958     iterations=    11 aa     -1.38063        -1.52368        0.977672E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19682066     iterations=     6 aa    -0.568827        0.375990         1.13084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37261280     iterations=    16 aa    -0.625761E-01    -2.27154       -0.709681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37261280     iterations=    13 aa     -1.20238       -0.605119         2.54806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18366461     iterations=    14 aa      1.18212         1.69725        0.408454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14497666     iterations=    18 aa      1.51064        0.166417        -1.77564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18366461     iterations=     8 aa      1.99885        -1.36262        -1.39604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14497666     iterations=    10 aa     -1.35501         1.00075         2.19335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37261280     iterations=    11 aa     0.730146        -2.07044       -0.310368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50443642     iterations=    11 aa      1.90279         1.23500       -0.996177E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14497666     iterations=    10 aa     0.437141         1.20671        0.912803E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.56097289     iterations=    25 aa     0.494261       -0.968283       -0.536327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50443642     iterations=     5 aa     0.842621         2.17128        0.551613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50443642     iterations=    14 aa    -0.292135       -0.875698         1.07997    
guidesymopt> BEST orientation guidesym value     -20.56203958     for aa     -1.380634509        -1.523679832        0.9776717168E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4848295     RMS=    0.7864573935E-02
guidesymcheck> mean and sd:         0.4870505727        0.3417559280 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4680391876        0.3282457766 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9003 E=    -120.329644807761     steps=   95 RMS= 0.78746E-02 Markov E=    -120.484829536433     t=      550.8
guidesymopt> initial guidesym value for identity orientation=    -19.76948723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59273934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46593191     iterations=    16 aa    -0.937977        0.349360        -1.92875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14403412     iterations=     8 aa      2.14593       -0.938021         1.96661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18974775     iterations=     7 aa     -2.25185        0.298820E-02    0.592794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40654640     iterations=     6 aa     -1.54656        -1.94434        -1.39171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46593191     iterations=    18 aa      1.52261         1.73479        0.175579    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59273934     iterations=    17 aa     -2.28072       -0.578293E-02    0.927950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45564970     iterations=     8 aa    -0.845370         1.04024         2.55290    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59273934     iterations=    29 aa    -0.866156         1.96857       -0.401422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11393125     iterations=    23 aa    -0.502281       -0.405741       -0.955500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99626597     iterations=     6 aa     0.107071        0.290638        -1.54183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05181164     iterations=    10 aa      1.45069        0.716925        0.616009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05181164     iterations=    10 aa      1.49111        0.596020        0.494410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04987404     iterations=     5 aa    -0.975048       -0.158849         2.38377    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45564970     iterations=    16 aa     0.816737        -2.31895         1.12733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46593191     iterations=    14 aa    -0.994082         2.47701         1.13916    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59273934     iterations=    13 aa     -1.53493         1.46910        0.610831E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65762895     iterations=     6 aa     0.488351         1.78749        -1.59564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80948598     iterations=    16 aa      2.04250         1.34361        0.693139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04987404     iterations=     6 aa    -0.743390        0.330895         1.30620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46593191     iterations=    11 aa      2.18507        0.795975       -0.336296    
guidesymopt> BEST orientation guidesym value     -20.59273934     for aa    -0.8661560305         1.968566248       -0.4014224848     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3296448     RMS=    0.7874638721E-02
guidesymcheck> mean and sd:         0.4734425881        0.3826466099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9883581644        1.9883581644       -3.6201651552
guidesymcheck> mean and sd:         0.4428890362        0.3170972231 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9004 E=    -119.739864452011     steps=  185 RMS= 0.74048E-02 Markov E=    -120.329644807761     t=      550.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9005 E=    -119.533897128034     steps=  189 RMS= 0.72472E-02 Markov E=    -120.329644807761     t=      551.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9006 E=    -120.169182536575     steps=  148 RMS= 0.74835E-02 Markov E=    -120.329644807761     t=      551.1
guidesymopt> initial guidesym value for identity orientation=    -20.13359908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58876028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04103852     iterations=    13 aa     0.832411        0.963950         1.21388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41646894     iterations=     8 aa     0.214349       -0.558068        -1.15600    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67670292     iterations=     9 aa    -0.998251        0.974129         2.69102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27200374     iterations=    16 aa      2.57884        -1.80209        0.184041    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85771741     iterations=    23 aa      1.59576        -1.58742       -0.261438E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29755332     iterations=     6 aa     0.592883        -2.10214         1.62356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18902946     iterations=    10 aa     0.202320        0.519790         2.32609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18902946     iterations=    13 aa     0.435181       -0.576908E-01   -0.285367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31801819     iterations=     7 aa    -0.503345        -1.74533        0.941843E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67670292     iterations=     9 aa     -2.40124        0.564609        -1.13187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19036831     iterations=    20 aa     0.433162        -1.30202        0.404983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27200374     iterations=     9 aa      1.54648        -2.68246        0.170541    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85771741     iterations=    12 aa     0.429680         1.04481        -2.20754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67670292     iterations=    10 aa     0.948657        0.314861       -0.992462    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85771741     iterations=    18 aa    -0.773713        0.455968        0.421346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19036831     iterations=    11 aa    -0.526636        -1.30147       -0.777252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67670292     iterations=    10 aa    -0.966435        0.983909         2.65676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13870211     iterations=     9 aa     0.656227       -0.389768E-01    -1.98915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67670292     iterations=     8 aa     0.464877        0.841254        0.380181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27803374     iterations=     8 aa    -0.988654         1.12271         1.08214    
guidesymopt> BEST orientation guidesym value     -20.85771741     for aa      1.595759215        -1.587415807       -0.2614375453E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1691825     RMS=    0.7483539309E-02
guidesymcheck> mean and sd:         0.4339126505        0.3419432268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9004168120        1.9004168120       -3.6614861713
guidesymcheck> mean and sd:         0.4165234552        0.3311011036 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.2384775267        3.5748715399       -3.0398936761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9007 E=    -120.168359827936     steps=   70 RMS= 0.78497E-02 Markov E=    -120.169182536575     t=      551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9008 E=    -119.747327634730     steps=  128 RMS= 0.54948E-02 Markov E=    -120.168359827936     t=      551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9009 E=    -118.691984434947     steps=  145 RMS= 0.62587E-02 Markov E=    -120.168359827936     t=      551.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9010 E=    -118.231854465533     steps=   92 RMS= 0.78558E-02 Markov E=    -120.168359827936     t=      551.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9011 E=    -119.992949950861     steps=   73 RMS= 0.79998E-02 Markov E=    -120.168359827936     t=      551.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9012 E=    -119.648772704218     steps=   97 RMS= 0.77565E-02 Markov E=    -120.168359827936     t=      551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9013 E=    -119.771155984742     steps=  114 RMS= 0.72638E-02 Markov E=    -120.168359827936     t=      551.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9014 E=    -120.168504079057     steps=   65 RMS= 0.74265E-02 Markov E=    -120.168359827936     t=      551.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9015 E=    -118.459014726565     steps=  147 RMS= 0.70112E-02 Markov E=    -120.168504079057     t=      551.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9016 E=    -119.864486486617     steps=  101 RMS= 0.71228E-02 Markov E=    -120.168504079057     t=      551.7
guidesymopt> initial guidesym value for identity orientation=    -20.15010439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27730981    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75398255     iterations=    10 aa    -0.634417         1.01990         2.35170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63611184     iterations=    10 aa    -0.107090         2.40796        0.800689    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14701286     iterations=    22 aa     -1.98500         1.05042        0.327385    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14701286     iterations=    13 aa     -2.35914       -0.959870         1.15758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71278338     iterations=    12 aa     0.361160        -2.20909         1.08773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58791897     iterations=    10 aa     0.613105         2.46580        0.511522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75398255     iterations=    10 aa    -0.472321E-01    -2.34408        0.754080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63611184     iterations=    11 aa     0.455782       -0.996572         2.17189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19962120     iterations=    11 aa     -1.98944       -0.157546        -2.41632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15210914     iterations=    15 aa    -0.347537        -2.10122        -2.10360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39645685     iterations=     8 aa     -1.36009       -0.941306        0.812034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58791897     iterations=    15 aa      2.52510        0.276053       -0.509157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19962120     iterations=    11 aa     0.706316         1.66915       -0.683716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75398255     iterations=    20 aa    -0.130966        -2.32933        0.718723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58791897     iterations=     8 aa      2.06457        -2.06840        -1.02373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25776200     iterations=    13 aa      2.18266       -0.232698         1.34203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12874273     iterations=     7 aa      1.89546        0.561842         2.29431    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14701286     iterations=    19 aa     0.836461         1.38947         3.19194    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14701286     iterations=    19 aa     0.192717        -3.61664         1.19132    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14701286     iterations=    18 aa     -2.16656        0.698347        0.513288    
guidesymopt> BEST orientation guidesym value     -21.14701286     for aa     -1.984996797         1.050417059        0.3273846910     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8644865     RMS=    0.7122793942E-02
guidesymcheck> mean and sd:         0.4050354689        0.3347186724 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4048921741        0.3656524046 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5837180379        2.8044322211       -3.1093637320
      15        1.8241184888        2.0868935046       -3.3897372634
guidesymcheck> suggest replacing atom       15 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9017 E=     -119.2024448818 steps=  107 RMS= 0.77749E-02                               t=      551.8
guidesymcheck> suggest replacing atom        6 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9018 E=     -118.7883231942 steps=   51 RMS= 0.69492E-02                               t=      551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9019 E=    -118.942584246194     steps=  105 RMS= 0.72121E-02 Markov E=    -119.864486486617     t=      551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9020 E=    -119.498088273227     steps=  106 RMS= 0.58485E-02 Markov E=    -119.864486486617     t=      552.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9021 E=    -120.257995931258     steps=  137 RMS= 0.73184E-02 Markov E=    -119.864486486617     t=      552.1
guidesymopt> initial guidesym value for identity orientation=    -19.93845538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26074736    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67341483     iterations=     7 aa      1.26277       -0.595110        -2.19445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27184803     iterations=    13 aa    -0.125225E-01   -0.618637        -1.85875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21605385     iterations=     7 aa     0.233455        -2.21640        -1.18353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26074736     iterations=     8 aa    -0.233920        -2.51128         1.28368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25068775     iterations=    16 aa      1.54266       -0.615865E-01   -0.171240    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70837951     iterations=    10 aa     -2.13227        0.541650        0.534495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17131243     iterations=    11 aa     0.800883         1.01350       -0.563683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33748537     iterations=    11 aa     0.583435       -0.673073         2.83568    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13103499     iterations=     9 aa    -0.984716       -0.514799         1.30815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67341483     iterations=    12 aa    -0.527523E-01     1.20029         1.42843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58318011     iterations=     9 aa     0.657026         1.03746        -2.38075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33748537     iterations=    10 aa     -3.41346        0.273845        0.827816    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70837951     iterations=    13 aa     -2.27234       -0.257536E-01    0.815794    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70837951     iterations=     6 aa     -1.07528         1.89237       -0.391563    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70837951     iterations=     8 aa    -0.191228E-02     2.32116       -0.947020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17107347     iterations=    13 aa      1.05710        0.373019        -2.04209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77465690     iterations=    10 aa    -0.545766        -1.38063        0.656972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17050148     iterations=    11 aa     -1.66602       -0.741024        -1.51266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67341483     iterations=     9 aa     -1.38069        -1.52132        0.258426E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17107347     iterations=     9 aa     0.120218        -2.22900        0.186799    
guidesymopt> BEST orientation guidesym value     -20.70837951     for aa    -0.1912284949E-02     2.321162485       -0.9470197865     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2579959     RMS=    0.7318423229E-02
guidesymcheck> mean and sd:         0.4379172636        0.3402292709 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4322776638        0.3301152316 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9022 E=    -119.497490121978     steps=   93 RMS= 0.59778E-02 Markov E=    -120.257995931258     t=      552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9023 E=    -119.133338093872     steps=   89 RMS= 0.60927E-02 Markov E=    -120.257995931258     t=      552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9024 E=    -119.775705743550     steps=   73 RMS= 0.71941E-02 Markov E=    -120.257995931258     t=      552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9025 E=    -119.607451667645     steps=   76 RMS= 0.56974E-02 Markov E=    -120.257995931258     t=      552.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9026 E=    -120.390448215518     steps=  188 RMS= 0.79434E-02 Markov E=    -120.257995931258     t=      552.4
guidesymopt> initial guidesym value for identity orientation=    -19.89346459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32530728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12944101     iterations=    11 aa      1.26481       -0.495535        -1.73093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65725368     iterations=    14 aa     -2.10520        0.657308        0.478909    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65725368     iterations=    10 aa      1.06067       -0.216921E-03     1.32214    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06404506     iterations=     9 aa      1.48335        0.221331E-01     2.00574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91053848     iterations=     7 aa     0.591618         1.33433       -0.854882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71891060     iterations=     9 aa     0.253496E-01    0.458741        -1.12042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17712755     iterations=     7 aa    -0.156442        0.846247        -1.18145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11914234     iterations=     7 aa     0.700239       -0.859820         2.36064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22362436     iterations=    14 aa    -0.561953         1.13004        -1.08101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22362436     iterations=     8 aa     -1.25248       -0.178723         1.10314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17712755     iterations=     5 aa     0.515715        0.945306        -2.43388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32530728     iterations=     5 aa     0.767388        -1.80195       -0.326410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32530728     iterations=    10 aa     -1.39158       -0.111737         1.72408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17712755     iterations=    17 aa    -0.683864        0.438684        0.360162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26410678     iterations=    11 aa     0.699437        0.593466       -0.894349E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94216558     iterations=    11 aa      1.11643        0.494687E-01    0.470759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32530728     iterations=    15 aa     -1.42251       -0.276654         1.90643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11596073     iterations=     8 aa     -2.33367         1.00170       -0.855495E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65725368     iterations=    20 aa     -2.24067        -1.10594         1.22831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11428835     iterations=    16 aa    -0.949587       -0.262033        -1.01258    
guidesymopt> BEST orientation guidesym value     -20.65725368     for aa      1.060667540       -0.2169214712E-03     1.322140819     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3904482     RMS=    0.7943413459E-02
guidesymcheck> mean and sd:         0.4448231744        0.3331715286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7487861224        1.7487861224       -3.5030352001
guidesymcheck> mean and sd:         0.4210730682        0.2857569893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4046022026        2.4967103727       -3.5821606543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9027 E=    -120.742022541606     steps=   64 RMS= 0.76717E-02 Markov E=    -120.390448215518     t=      552.5
guidesymopt> initial guidesym value for identity orientation=    -20.04002107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74799587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40211322     iterations=     9 aa    -0.165562         1.25437       -0.909864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52857589     iterations=    11 aa    -0.244514         1.09080         2.48174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43603009     iterations=    18 aa      2.23985        0.286341       -0.746320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40211322     iterations=     9 aa     0.596955         1.32268        -1.84067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05096273     iterations=     8 aa    -0.913045       -0.281967        0.938723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20921056     iterations=    13 aa     0.369270       -0.154456        -2.97466    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74799587     iterations=     7 aa      1.02262       -0.144024         1.09678    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06632054     iterations=    16 aa     -1.59643         1.39226         1.18354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14948257     iterations=     7 aa     0.329242         2.68662        0.461038    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20921056     iterations=    20 aa     0.180873        0.200512       -0.530995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36481706     iterations=    21 aa     0.906873        0.564637       -0.531579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26963528     iterations=     9 aa      1.93612         2.37832       -0.480477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06632054     iterations=     9 aa     -2.23961        0.734442         1.60591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20371845     iterations=    10 aa     0.720074        -2.23802         1.51250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52857589     iterations=    11 aa     0.119883        0.965332         1.86281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15853092     iterations=     7 aa    -0.830687         1.76636        -1.35318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18478858     iterations=     7 aa    -0.280486        -2.18821       -0.369959E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06632054     iterations=    12 aa      1.58356       -0.430076         2.28422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52857589     iterations=     9 aa     -2.04862        -1.07842        0.350828E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40211322     iterations=    12 aa     0.143769        -2.00172       -0.767055    
guidesymopt> BEST orientation guidesym value     -20.74799587     for aa     0.7339457082       -0.6435567559        0.3499649225E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7420225     RMS=    0.7671662127E-02
guidesymcheck> mean and sd:         0.4164754953        0.2936524721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4214729598        1.4214729598       -3.7337390899
guidesymcheck> mean and sd:         0.4240337453        0.3191852898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5793644036        2.1124932144       -3.6631664833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9028 E=    -119.966487391912     steps=   64 RMS= 0.78365E-02 Markov E=    -120.742022541606     t=      552.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9029 E=    -120.317664789629     steps=  189 RMS= 0.63200E-02 Markov E=    -120.742022541606     t=      552.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9030 E=    -118.591287508869     steps=   74 RMS= 0.79493E-02 Markov E=    -120.742022541606     t=      552.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9031 E=    -120.432488646734     steps=  128 RMS= 0.68521E-02 Markov E=    -120.742022541606     t=      552.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9032 E=    -120.245152722025     steps=   92 RMS= 0.73684E-02 Markov E=    -120.742022541606     t=      552.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9033 E=    -120.314923702448     steps=   86 RMS= 0.67929E-02 Markov E=    -120.742022541606     t=      552.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9034 E=    -119.602090362426     steps=  165 RMS= 0.65422E-02 Markov E=    -120.742022541606     t=      552.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9035 E=    -119.817921619691     steps=   82 RMS= 0.79482E-02 Markov E=    -120.742022541606     t=      553.0
guidesymopt> initial guidesym value for identity orientation=    -20.09610406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70536815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36558790     iterations=     8 aa     0.987844        -1.58450       -0.700296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44564032     iterations=    10 aa     0.628068E-01    -1.40182         1.80664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18984803     iterations=    10 aa     0.271089       -0.168681         3.07010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50878646     iterations=    11 aa     0.719086        -1.45984        -1.50978    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70536815     iterations=     8 aa     0.320482E-01    -1.10749        -1.43103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38803267     iterations=    20 aa      2.27178       -0.734651        -1.44233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50878646     iterations=    14 aa     0.565014         2.36585        -2.11350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30907286     iterations=     7 aa      1.93314         1.69799        -1.02688    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70536815     iterations=     8 aa    -0.342414        -1.17109        -1.98183    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13954457     iterations=    11 aa    -0.208963        0.456945        -1.82661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08142872     iterations=    15 aa      1.78757       -0.219291         2.53473    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70536815     iterations=     9 aa     0.761251       -0.655832        0.769596E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59039547     iterations=    15 aa      2.42083        0.549615         1.09483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33137164     iterations=    12 aa     0.328187        0.101056        -1.60502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50878646     iterations=    15 aa     -1.69111        0.247736        0.408708E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33137164     iterations=    18 aa    -0.178663        0.314912         1.93960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36558790     iterations=    13 aa      1.67840         1.38038         1.59324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59039547     iterations=    24 aa      2.22080       -0.575082        0.648714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25905938     iterations=     9 aa     0.610147        0.868273E-01    0.890884    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70536815     iterations=    11 aa    -0.845403        -1.14294        -2.57083    
guidesymopt> BEST orientation guidesym value     -20.70536815     for aa     0.7612512771       -0.6558323881        0.7695962890E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8179216     RMS=    0.7948236782E-02
guidesymcheck> mean and sd:         0.4490650668        0.3036898988 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4717550360        0.3689008874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.1679887462        3.1692159782       -3.2558277705
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9036 E=    -118.716615928384     steps=  106 RMS= 0.63798E-02 Markov E=    -119.817921619691     t=      553.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9037 E=    -118.897464062429     steps=  126 RMS= 0.58131E-02 Markov E=    -119.817921619691     t=      553.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9038 E=    -120.486306771038     steps=  116 RMS= 0.57789E-02 Markov E=    -119.817921619691     t=      553.2
guidesymopt> initial guidesym value for identity orientation=    -20.07254533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11587842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82880443     iterations=    10 aa    -0.212994         2.21766       -0.825418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20426219     iterations=    11 aa     -1.26366        -1.30117        0.244360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31902999     iterations=    15 aa     0.591397        0.581579       -0.690103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20426219     iterations=    11 aa      1.41903       -0.281055E-01    -1.08740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34330663     iterations=    21 aa      1.23491        0.370672E-01    -2.21382    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82880443     iterations=     9 aa     0.728549       -0.730948       -0.432593E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15718284     iterations=    12 aa     0.290427        -1.16229        0.963511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20426219     iterations=     7 aa    -0.602251         1.61182         2.10468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26288607     iterations=    10 aa     0.164877       -0.680118        -1.86762    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82880443     iterations=     9 aa     0.972631         1.38858         2.95430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11587842     iterations=     9 aa     0.875351        -2.96891        0.492804E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13037154     iterations=    13 aa    -0.214915        0.412536        -1.57088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58962613     iterations=    10 aa      2.16104       -0.903086        0.345513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01378024     iterations=    10 aa    -0.715333         1.40699         1.41586    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82880443     iterations=     6 aa     0.683088         2.29949        -1.21032    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11087781     iterations=    14 aa     0.419699       -0.977096         1.92844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58962613     iterations=     9 aa      2.25423         1.51467         1.15462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13037154     iterations=    15 aa      1.77531         2.34265        0.584151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18134770     iterations=     9 aa    -0.848334        -1.66104       -0.777186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49845734     iterations=    13 aa     0.449089        0.836624        0.557004    
guidesymopt> BEST orientation guidesym value     -21.11087781     for aa     0.4196989013       -0.9770956323         1.928442758     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4863068     RMS=    0.5778947650E-02
guidesymcheck> mean and sd:         0.3868347383        0.3625557239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6982801983        1.6982801983       -3.4994044856
guidesymcheck> mean and sd:         0.4382049534        0.4388191604 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9039 E=    -120.473399918105     steps=  102 RMS= 0.77061E-02 Markov E=    -120.486306771038     t=      553.3
guidesymopt> initial guidesym value for identity orientation=    -20.18503133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56097847    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63795537     iterations=    16 aa     0.883931        0.287939       -0.946501    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81767885     iterations=    10 aa      2.21120        -1.75155        -1.37336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20678522     iterations=     7 aa      1.33521         1.07858        -1.22614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94425513     iterations=     8 aa      1.54007        -1.43818         1.69740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37472011     iterations=    22 aa    -0.327281        -2.95646       -0.386009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46485855     iterations=    11 aa     -1.98913         1.66050        -1.11206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46485855     iterations=     7 aa     -2.12437         1.36630        -1.02048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37472011     iterations=    25 aa     -2.31878        -2.15899       -0.459968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44197086     iterations=     7 aa     -1.27035        0.942136E-01     1.40777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28409223     iterations=     7 aa      1.55778        0.930224        -2.41811    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81767885     iterations=    13 aa      2.01193        -2.14775        -1.41809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41636558     iterations=    11 aa     -1.15239       -0.360724       -0.412154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26325886     iterations=    11 aa    -0.137620       -0.337058        -1.86500    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81767885     iterations=    14 aa    -0.773551       -0.500091       -0.599134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20678522     iterations=    10 aa     -1.20670         1.25516         1.31670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32292968     iterations=     5 aa     0.902812        -1.54782        -1.80581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44462507     iterations=    12 aa     -2.40199       -0.289135        -1.91331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41636558     iterations=     5 aa    -0.672842        -1.03651        0.798494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44462507     iterations=    13 aa    -0.187707E-01     1.33986       -0.101092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12825240     iterations=    10 aa     0.560476       -0.993168        0.764889    
guidesymopt> BEST orientation guidesym value     -20.81767885     for aa      2.211201377        -1.751554020        -1.373364193     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4733999     RMS=    0.7706073988E-02
guidesymcheck> mean and sd:         0.5099081871        0.4646622514 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644719441        0.3905659712 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9040 E=    -119.221678866181     steps=  142 RMS= 0.78138E-02 Markov E=    -120.473399918105     t=      553.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9041 E=    -119.620261335883     steps=  179 RMS= 0.79305E-02 Markov E=    -120.473399918105     t=      553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9042 E=    -120.121531631868     steps=  144 RMS= 0.76935E-02 Markov E=    -120.473399918105     t=      553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9043 E=    -120.504121646534     steps=   80 RMS= 0.68268E-02 Markov E=    -120.473399918105     t=      553.7
guidesymopt> initial guidesym value for identity orientation=    -20.20390814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95825739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20551961     iterations=     8 aa      2.29384        -1.44370        0.502641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49209491     iterations=    15 aa      1.41638        -3.15954        0.774365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92808119     iterations=    13 aa     0.997747       -0.309765        0.838331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55728416     iterations=    14 aa    -0.174023        -2.34862        0.363837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48408987     iterations=     9 aa     -1.29540        0.422887        0.238170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10032841     iterations=     6 aa      1.17755       -0.803348        0.192150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13690920     iterations=     9 aa    -0.559320       -0.614599        -1.17927    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95825739     iterations=    11 aa      2.23830        0.594598       -0.666368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92808119     iterations=    13 aa     -2.23528        -1.09419         1.29157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92808119     iterations=    17 aa     -2.27968       -0.969223E-01    0.908940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54369471     iterations=    18 aa     -1.88347        -1.30687        0.152268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26750693     iterations=    20 aa     -2.32018        0.222616         1.33316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00800001     iterations=     8 aa     0.131193         1.43111        0.502572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34390361     iterations=     8 aa    -0.186280        0.809772         2.20267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53013081     iterations=     5 aa     -1.40357         2.08654       -0.178732    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95825739     iterations=    11 aa     -1.01522       -0.669649E-01    -1.51164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36699844     iterations=    10 aa     -1.06964        0.943816         1.28214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54369471     iterations=    13 aa     0.305417        0.890987         1.45694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65159236     iterations=    11 aa     0.411048        0.821051        0.549406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35131546     iterations=     9 aa    -0.403288         1.07807        -1.92895    
guidesymopt> BEST orientation guidesym value     -20.95825739     for aa      2.238295026        0.5945977437       -0.6663681128     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5041216     RMS=    0.6826841876E-02
guidesymcheck> mean and sd:         0.4929562437        0.4647390989 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442425070        0.3803823048 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9044 E=    -119.471457368839     steps=   59 RMS= 0.77946E-02 Markov E=    -120.504121646534     t=      553.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9045 E=    -119.467243989545     steps=   73 RMS= 0.65590E-02 Markov E=    -120.504121646534     t=      553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9046 E=    -120.952053527578     steps=  204 RMS= 0.71191E-02 Markov E=    -120.504121646534     t=      553.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.96182823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55110630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47518094     iterations=    32 aa      3.11847        0.537963        -1.69288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45671262     iterations=    19 aa      1.53616        0.411928        0.424422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14744053     iterations=     8 aa     -1.14073         2.13950        -1.93541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33863916     iterations=    16 aa      1.27704        -1.85099       -0.165582    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55110630     iterations=    14 aa     -2.31440        0.731555        -1.16184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33831740     iterations=    19 aa      2.10506         1.96616         1.13830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06174242     iterations=    14 aa      1.07247        0.198579E-01    -2.06952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36934405     iterations=    15 aa      2.51767        0.441971       -0.925754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20486915     iterations=    13 aa     -1.31680       -0.348975       -0.154984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47518094     iterations=    17 aa      1.60190         1.91907        -1.43657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45671262     iterations=    13 aa    -0.106607         2.15798        -2.16500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45671262     iterations=    13 aa      1.50229        0.561441        0.573059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20486915     iterations=    19 aa     -1.09465       -0.838210        0.507199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88909459     iterations=     9 aa     0.637654E-01   -0.398178        -2.88213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36934405     iterations=     8 aa      1.68713         1.66130       -0.398842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26694299     iterations=     8 aa      1.53227         1.23490         2.18113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36238671     iterations=    16 aa      1.45557         1.73395        -1.30348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05907857     iterations=    10 aa     -2.60943       -0.897634        -1.64792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20486915     iterations=    11 aa      1.17058        -1.94899        -1.80662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33863916     iterations=    10 aa     0.429579         1.02985        -2.11619    
guidesymopt> BEST orientation guidesym value     -20.55110630     for aa     -2.314395509        0.7315547624        -1.161837826     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9520535     RMS=    0.7119059991E-02
guidesymcheck> mean and sd:         0.4979277503        0.3137304083 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4835304487        0.2988795745 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9047 E=    -120.912544830104     steps=   97 RMS= 0.66981E-02 Markov E=    -120.952053527578     t=      554.0
guidesymopt> initial guidesym value for identity orientation=    -20.06063024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08468835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51010242     iterations=     9 aa     0.330346         1.06702        0.821324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23462093     iterations=    22 aa      2.13592       -0.454658         2.24890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31529572     iterations=    18 aa      2.17718         1.09419       -0.678103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40063779     iterations=    13 aa    -0.721375        0.250996        0.917877    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55633818     iterations=    11 aa     -2.24466       -0.176774E-01     1.24048    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65056123     iterations=     9 aa     -1.46822         1.28926        0.593859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28441668     iterations=    11 aa     -1.94404         1.40171         1.55002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08949848     iterations=     7 aa     0.121548        -2.10578       -0.386274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51010242     iterations=     5 aa     0.199846         1.12187         1.04196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32235954     iterations=     7 aa    -0.194140        -1.83931         2.25027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06022546     iterations=     6 aa    -0.967098         1.18563       -0.620128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49018423     iterations=    12 aa     -2.41014        0.267023        -1.02686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32235954     iterations=    13 aa      1.09016        -1.73183        -1.44429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16739088     iterations=    10 aa    -0.133501        0.162165         2.13102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16739088     iterations=    10 aa    -0.220790        0.120649         2.89112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59677920     iterations=    13 aa     -2.18242        -1.16511         1.24613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49018423     iterations=    16 aa    -0.484958        -2.19972        0.530224    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67157135     iterations=    12 aa      2.26553        -1.22412        -1.18469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49018423     iterations=    14 aa    -0.290478        -2.25530        0.624213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01828648     iterations=     7 aa     -1.06862         1.71131         2.12599    
guidesymopt> BEST orientation guidesym value     -20.67157135     for aa      2.265532242        -1.224120349        -1.184686956     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9125448     RMS=    0.6698136658E-02
guidesymcheck> mean and sd:         0.4959933552        0.3775963452 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4683754597        0.3505367426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.8413100672        3.2113864832       -4.0184833080
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9048 E=    -120.646284284005     steps=   89 RMS= 0.70240E-02 Markov E=    -120.912544830104     t=      554.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9049 E=    -120.544684623077     steps=   69 RMS= 0.55356E-02 Markov E=    -120.912544830104     t=      554.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9050 E=    -120.784614367032     steps=  114 RMS= 0.51259E-02 Markov E=    -120.912544830104     t=      554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9051 E=    -120.912682995176     steps=  113 RMS= 0.74023E-02 Markov E=    -120.912544830104     t=      554.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9052 E=    -120.245467484178     steps=   62 RMS= 0.75255E-02 Markov E=    -120.912682995176     t=      554.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9053 E=    -120.742430389028     steps=   50 RMS= 0.65553E-02 Markov E=    -120.912682995176     t=      554.3
guidesymopt> initial guidesym value for identity orientation=    -19.92383270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61689383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10374783     iterations=    11 aa    -0.888795         1.62232         1.31161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41450561     iterations=     9 aa     -1.60693        -1.71739        0.201002    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72591692     iterations=    12 aa      1.11865       -0.332197         1.23500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24606066     iterations=     7 aa      1.26507         1.05404        -2.42324    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74890480     iterations=    19 aa     0.229774        -1.07142         1.89582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65978048     iterations=    10 aa     0.856853       -0.641921         2.74587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23624358     iterations=    12 aa     -1.24501        -1.31003        -1.21006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16582425     iterations=    11 aa      1.74495       -0.526637E-01   -0.579854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65978048     iterations=    12 aa    -0.646983       -0.410709       -0.888764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16582425     iterations=     7 aa      1.45574        -1.40707        -1.59118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17648481     iterations=    11 aa     0.233832        -1.98373        0.550393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28405689     iterations=     9 aa     -1.19832        -1.30404         2.36717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35005449     iterations=    12 aa      1.36949         1.37697         1.11365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98140792     iterations=    13 aa    -0.176428        -1.72523         1.21803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72591692     iterations=    17 aa    -0.113635        -1.16091        -1.23171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16582425     iterations=     7 aa     -1.42963       -0.185836       -0.382962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35005449     iterations=     7 aa    -0.901647         1.24261        -1.54033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41450561     iterations=     9 aa     0.729465        0.335320       -0.347727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19130552     iterations=    14 aa     -1.25779        -2.06469       -0.878745    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74890480     iterations=     7 aa     0.633321        -1.07607         2.45552    
guidesymopt> BEST orientation guidesym value     -20.74890480     for aa     0.2297743511        -1.071421665         1.895824333     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7424304     RMS=    0.6555272477E-02
guidesymcheck> mean and sd:         0.4738467679        0.3685697595 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6120406343        1.6120406343       -3.8104299950
guidesymcheck> mean and sd:         0.4612025584        0.3452378357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5195568477        2.3529994237       -3.6987944851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9054 E=    -120.350505808456     steps=  116 RMS= 0.74007E-02 Markov E=    -120.742430389028     t=      554.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9055 E=    -118.790008811716     steps=  132 RMS= 0.67445E-02 Markov E=    -120.742430389028     t=      554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9056 E=    -118.749257273007     steps=   93 RMS= 0.69348E-02 Markov E=    -120.742430389028     t=      554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9057 E=    -120.046710147101     steps=   97 RMS= 0.68714E-02 Markov E=    -120.742430389028     t=      554.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9058 E=    -120.099986609640     steps=   74 RMS= 0.66574E-02 Markov E=    -120.742430389028     t=      554.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9059 E=    -120.171237770558     steps=  212 RMS= 0.45900E-02 Markov E=    -120.742430389028     t=      554.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9060 E=    -120.162273331907     steps=   87 RMS= 0.63341E-02 Markov E=    -120.742430389028     t=      554.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9061 E=    -120.290967730472     steps=   92 RMS= 0.66534E-02 Markov E=    -120.742430389028     t=      554.9
guidesymopt> initial guidesym value for identity orientation=    -20.09769790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55948486    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55948486     iterations=     8 aa    -0.645908        -2.15517        0.431386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91352392     iterations=    13 aa     0.472133         2.26688        0.628042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32380106     iterations=     6 aa    -0.334568        -1.17149         2.76009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31759794     iterations=    13 aa     -1.51238        0.831868       -0.358287    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91352392     iterations=    11 aa     -1.03011        0.635693        -2.41647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31845364     iterations=    18 aa     0.821933         1.85109        -1.02577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67289341     iterations=    18 aa      1.33962        0.716718         2.28738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33019981     iterations=    10 aa    -0.997215         2.73739        0.131338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30332805     iterations=     8 aa     0.311212        -1.49975         1.64300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50163694     iterations=    19 aa      1.11758       -0.338494        0.336282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29929498     iterations=     6 aa      1.64429       -0.738417         2.02092    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91352392     iterations=     8 aa      2.34460        -1.04846        -1.16069    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91352392     iterations=    12 aa     0.295353        -1.04966         1.96981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50163694     iterations=    17 aa    -0.336887         2.16391        -1.15373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73562874     iterations=    10 aa     -1.79482         1.27165        0.205192E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50985338     iterations=    11 aa      2.63414        0.110494        0.558174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17302645     iterations=    11 aa    -0.268231       -0.314281         1.01681    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91352392     iterations=    12 aa      1.78028         1.35954       -0.131661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73562874     iterations=    18 aa     0.926845       -0.257100        0.672693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68985581     iterations=    11 aa    -0.111941         1.10097        -1.32212    
guidesymopt> BEST orientation guidesym value     -20.91352392     for aa     -1.030110185        0.6356930041        -2.416469278     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2909677     RMS=    0.6653426946E-02
guidesymcheck> mean and sd:         0.4397157554        0.3293406838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4674071009        0.3856774391 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7441205121        1.9905243514       -3.4115898061
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9062 E=    -119.997768124586     steps=  114 RMS= 0.72627E-02 Markov E=    -120.290967730472     t=      555.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9063 E=    -118.860708071583     steps=  172 RMS= 0.76446E-02 Markov E=    -120.290967730472     t=      555.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9064 E=    -120.086956016746     steps=   68 RMS= 0.74560E-02 Markov E=    -120.290967730472     t=      555.1
guidesymopt> initial guidesym value for identity orientation=    -20.12658634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97439966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29481726     iterations=     9 aa     -1.50093        0.254389        -1.56458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54174722     iterations=    17 aa     -1.82226         1.69534        0.511559E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53528701     iterations=    10 aa     0.778760        0.479178       -0.982469E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48578044     iterations=    10 aa      1.96618       -0.934401E-01   -0.681730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27361750     iterations=    14 aa      2.16441        0.975076        0.633978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59935127     iterations=    12 aa    -0.991512        0.314228        0.841061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48578044     iterations=     9 aa     -1.29144        0.291114        -1.17991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27361750     iterations=    13 aa    -0.510799        0.797125        -1.48787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28903034     iterations=    13 aa    -0.435891        -1.82161         1.27842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53528701     iterations=    17 aa     0.499602        0.793742        0.750799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57334484     iterations=     8 aa    -0.350041        0.458043       -0.570755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54174722     iterations=     8 aa     0.137908         2.61517       -0.644788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30075316     iterations=     7 aa    -0.711401         1.05494       -0.573062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53528701     iterations=    11 aa     -1.49731        -1.66582        0.255541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45958599     iterations=     8 aa     0.958256       -0.461892         2.94786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79251975     iterations=    20 aa     -2.21537       -0.356311         1.21189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57334484     iterations=    14 aa      2.62271        0.711760        0.616813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48578044     iterations=    14 aa     -1.20140        0.855742        -1.83563    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35524874     iterations=    11 aa     -2.83879         1.03948       -0.313125E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53528701     iterations=    12 aa    -0.891884E-01    -2.42421        0.955855    
guidesymopt> BEST orientation guidesym value     -20.97439966     for aa      1.980551188         1.075361193       -0.3217466523     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0869560     RMS=    0.7456047382E-02
guidesymcheck> mean and sd:         0.4730476458        0.4079787084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7928072711        1.7928072711       -3.3725317948
guidesymcheck> mean and sd:         0.4542143044        0.3712083233 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9065 E=    -118.880615360361     steps=  100 RMS= 0.73273E-02 Markov E=    -120.086956016746     t=      555.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9066 E=    -120.206233983115     steps=  112 RMS= 0.61327E-02 Markov E=    -120.086956016746     t=      555.3
guidesymopt> initial guidesym value for identity orientation=    -20.13682987    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36750770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04584170     iterations=    11 aa      1.45165         1.29188       -0.602199    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75269960     iterations=    16 aa     0.618942         2.20257        0.553417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32373118     iterations=    14 aa    -0.302301        0.623889       -0.797629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32373118     iterations=    11 aa      2.31745       -0.908744        0.283402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25651677     iterations=     8 aa     -1.99417       -0.353560       -0.381789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28689550     iterations=    14 aa     0.391120E-01    0.103654         2.09461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26402428     iterations=     6 aa      1.31911        -1.83763        0.584938E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15740976     iterations=    15 aa      1.71281        0.963052        -1.61227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46070121     iterations=    15 aa      1.13583       -0.158161        -2.02665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28689550     iterations=     7 aa     -2.63199        -1.55262        0.507947E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28689550     iterations=    13 aa     -2.28269        -2.04307        0.755579E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44609055     iterations=    11 aa     -2.39264       -0.823399         1.19758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28689550     iterations=    13 aa     0.809298E-01    0.471714E-01    0.731297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28689550     iterations=    10 aa     0.498834E-01    0.933603E-01     1.83507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12947825     iterations=    14 aa     0.179863        -1.52825         2.07448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18662040     iterations=    14 aa     0.200229        -2.11443        0.382984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08350296     iterations=     8 aa     0.975737        -2.68548       -0.411562    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75269960     iterations=     9 aa     0.859293        -1.01117         2.69310    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75269960     iterations=    13 aa    -0.838068       -0.402027       -0.621584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29511278     iterations=     9 aa      1.95510        0.382605E-01    0.980106    
guidesymopt> BEST orientation guidesym value     -20.75269960     for aa     0.6189419881         2.202571020        0.5534168643     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2062340     RMS=    0.6132743705E-02
guidesymcheck> mean and sd:         0.4821725596        0.4046423043 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4430531282        0.3376926692 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9067 E=    -118.799962589634     steps=  129 RMS= 0.56684E-02 Markov E=    -120.206233983115     t=      555.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9068 E=    -120.212384432090     steps=   81 RMS= 0.61257E-02 Markov E=    -120.206233983115     t=      555.4
guidesymopt> initial guidesym value for identity orientation=    -20.11135234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44122855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04446766     iterations=    10 aa      1.91009        -1.12863        -1.71308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43479239     iterations=    10 aa      1.76293        -1.63417        0.165674E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15685115     iterations=     7 aa      1.45007        0.237504         2.41481    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15685115     iterations=    12 aa     -1.44918         1.52392        0.506322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93495275     iterations=     8 aa     -1.34435       -0.591289        -1.79423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16480783     iterations=     6 aa      2.26582       -0.908335         1.27334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21496704     iterations=     9 aa    -0.253585E-01    -2.22557       -0.892019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23325407     iterations=    14 aa      1.97278        0.115346        -2.13275    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44122855     iterations=    15 aa     0.554977         2.19286        -1.31464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31773817     iterations=    11 aa    -0.614317        -2.35193       -0.830536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12748864     iterations=     9 aa    -0.782390       -0.612056         1.65990    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44122855     iterations=     9 aa     0.580315        -1.03164       -0.563510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40440952     iterations=    11 aa     -2.37583       -0.209427       -0.930259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28611793     iterations=     9 aa     -1.16096        -1.25106         2.39044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40440952     iterations=     8 aa     0.141485        0.956206        0.839182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26155218     iterations=     7 aa     -2.91494       -0.891404        0.321433E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26155218     iterations=     9 aa      1.78286         2.65536       -0.120309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10397851     iterations=     7 aa     -1.04036        -1.73033         1.78924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10807359     iterations=    19 aa      1.87698       -0.427187       -0.397715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19973881     iterations=    10 aa     -2.40891       -0.146769        -1.34987    
guidesymopt> BEST orientation guidesym value     -20.44122855     for aa     0.5549770392         2.192861400        -1.314638683     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2123844     RMS=    0.6125730015E-02
guidesymcheck> mean and sd:         0.5126995686        0.3584880152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6073962858        1.6073962858       -3.5873988589
guidesymcheck> mean and sd:         0.5264796007        0.3860894109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8457175876        2.5354028798       -3.8207299828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9069 E=    -119.934479138851     steps=  109 RMS= 0.70211E-02 Markov E=    -120.212384432090     t=      555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9070 E=    -119.349591882680     steps=  136 RMS= 0.76769E-02 Markov E=    -120.212384432090     t=      555.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9071 E=    -120.089875608909     steps=  154 RMS= 0.76882E-02 Markov E=    -120.212384432090     t=      555.7
guidesymopt> initial guidesym value for identity orientation=    -19.90722181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06707866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93268634     iterations=    12 aa      2.03679       -0.999231       -0.271787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71269961     iterations=     6 aa     0.203810        0.491335       -0.821236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96191729     iterations=     6 aa     0.354351       -0.189419         2.89555    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26701856     iterations=    16 aa     0.452462       -0.333515        0.243403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99246598     iterations=    10 aa     -1.93325        -1.65727         1.14580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01782358     iterations=    12 aa    -0.392866         1.09458       -0.958985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89177251     iterations=     5 aa      1.74431        0.778864       -0.808908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67054340     iterations=     9 aa    -0.485063        0.332776        -2.38445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89177251     iterations=     6 aa      1.72815        0.804047       -0.788033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06634697     iterations=    20 aa     0.445098        -1.47813        0.334098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89177251     iterations=    12 aa      1.98427        0.295284        -1.16420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16329113     iterations=     8 aa    -0.375066        0.650871       -0.106586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89177251     iterations=     9 aa     0.682451        -1.37486         1.71007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89177251     iterations=    11 aa    -0.881569         1.88107         1.34845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03746617     iterations=    14 aa    -0.508128        -1.57348         1.98026    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54199281     iterations=    10 aa     -1.04839        0.159296        -1.77490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06634697     iterations=    19 aa      1.30386        -1.05914         1.25750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26701856     iterations=     9 aa     -2.46602        0.864889        0.308782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14091826     iterations=    14 aa    -0.622890        0.352795        0.402234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16158794     iterations=     6 aa     0.737233        -1.75800        -2.01386    
guidesymopt> BEST orientation guidesym value     -20.54199281     for aa     -1.048392847        0.1592959156        -1.774899280     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0898756     RMS=    0.7688150262E-02
guidesymcheck> mean and sd:         0.4875499374        0.3552824783 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5005722839        0.3787815977 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9072 E=    -119.042042263925     steps=  108 RMS= 0.78119E-02 Markov E=    -120.089875608909     t=      555.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9073 E=    -120.595618628041     steps=  137 RMS= 0.51322E-02 Markov E=    -120.089875608909     t=      555.9
guidesymopt> initial guidesym value for identity orientation=    -19.83011437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58578814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18749965     iterations=    15 aa      1.96299        0.404164        -1.74208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18749965     iterations=     8 aa     0.787232         1.47127       -0.506839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15027709     iterations=    14 aa    -0.486390       -0.793106        0.220352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87457776     iterations=    14 aa      1.38950        -2.73529        0.921051E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83219538     iterations=     8 aa      1.79182        0.968332         1.95351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18749965     iterations=    24 aa    -0.320168         1.64046        0.534130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32505351     iterations=     8 aa     -2.28074       -0.908225         1.28485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05724356     iterations=     6 aa     -1.87162         1.80241       -0.847797E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09012327     iterations=    12 aa     -1.29101        0.453019        -1.04342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32505351     iterations=    18 aa      1.10952       -0.100551         1.29693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04428985     iterations=    12 aa      1.29138        0.941243        0.895975    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58578814     iterations=     8 aa     0.675748        0.881231        -2.82064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87457776     iterations=    14 aa    -0.601300E-01    0.867882E-01     1.65662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32505351     iterations=    16 aa     -2.13026        0.507228        0.671048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04428985     iterations=     8 aa     -1.59263       -0.273885        0.166353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74205037     iterations=    10 aa     -1.29581        -1.83223       -0.927854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87457776     iterations=    16 aa     0.138811       -0.196456E-01    -2.97350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09012327     iterations=    12 aa    -0.975219E-01    -1.62701         2.03669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77843101     iterations=    13 aa     0.625637       -0.129207        -2.35173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09012327     iterations=    11 aa     -1.26164       -0.289522       -0.872114E-01
guidesymopt> BEST orientation guidesym value     -20.58578814     for aa     0.6757480435        0.8812309024        -2.820638297     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5956186     RMS=    0.5132162858E-02
guidesymcheck> mean and sd:         0.4867029323        0.4226178024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.3243564483        2.3243564483       -3.4892996526
guidesymcheck> mean and sd:         0.4683555360        0.3874177670 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9074 E=    -119.633977260084     steps=   93 RMS= 0.64240E-02 Markov E=    -120.595618628041     t=      556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9075 E=    -119.035682070617     steps=   74 RMS= 0.58388E-02 Markov E=    -120.595618628041     t=      556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9076 E=    -120.616883022659     steps=   80 RMS= 0.75996E-02 Markov E=    -120.595618628041     t=      556.0
guidesymopt> initial guidesym value for identity orientation=    -19.77002440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19592058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55964953     iterations=     9 aa    -0.417968         3.11472       -0.624858    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26242671     iterations=    13 aa     -1.55553       -0.772906        -1.46044    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56312050     iterations=    14 aa     -2.03072        0.901528        0.510101    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56312050     iterations=     8 aa     -1.12295         1.86962       -0.181394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22662207     iterations=     8 aa     -1.60240        0.313964       -0.338897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66487449     iterations=    13 aa     0.345371       -0.242295         2.75725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04713093     iterations=    23 aa     -1.23739        0.896409         1.49130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84754096     iterations=    21 aa    -0.262282        0.132508         2.47091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85115635     iterations=     9 aa     -2.89697       -0.783610       -0.455242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26242671     iterations=     9 aa    -0.185334         1.61472        0.432539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04713093     iterations=    12 aa     -1.66886        0.439657         2.05008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84754096     iterations=    12 aa     -2.27423         2.34445       -0.290077    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56312050     iterations=    15 aa     -1.01675         1.93491       -0.246076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97963880     iterations=    15 aa    -0.966069         2.14339         1.36670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00919187     iterations=    13 aa     -1.40209         2.00386       -0.708650E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66165802     iterations=    11 aa     -1.97753         1.46075        0.995995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35117703     iterations=    13 aa    -0.583111         1.00101         2.40237    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.56312050     iterations=    10 aa      1.13349        0.837874         2.68116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60622061     iterations=     6 aa     -1.59320         2.03857        0.569119    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67706773     iterations=     9 aa     0.369645        0.910539        -2.29811    
guidesymopt> BEST orientation guidesym value     -20.67706773     for aa     0.3696451196        0.9105390340        -2.298110281     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6168830     RMS=    0.7599561255E-02
guidesymcheck> mean and sd:         0.4483935439        0.3708990819 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.5728984997        1.5728984997       -3.5159182295
      51        1.6306016200        1.6306016200       -3.1952722242
guidesymcheck> suggest replacing atom       51 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9077 E=     -119.8422858949 steps=   40 RMS= 0.71354E-02                               t=      556.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9078 E=     -119.8458529506 steps=   81 RMS= 0.55407E-02                               t=      556.1
guidesymcheck> mean and sd:         0.4325282919        0.3572812727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5845523665        2.3162567055       -3.4849416916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9079 E=    -119.891373804433     steps=   87 RMS= 0.62604E-02 Markov E=    -120.616883022659     t=      556.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9080 E=    -120.016901118947     steps=  101 RMS= 0.71923E-02 Markov E=    -120.616883022659     t=      556.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9081 E=    -120.551192515690     steps=   61 RMS= 0.59528E-02 Markov E=    -120.616883022659     t=      556.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9082 E=    -119.690500497277     steps=   89 RMS= 0.58437E-02 Markov E=    -120.616883022659     t=      556.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9083 E=    -119.252298661901     steps=  146 RMS= 0.65127E-02 Markov E=    -120.616883022659     t=      556.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9084 E=    -119.788606772688     steps=  111 RMS= 0.74514E-02 Markov E=    -120.616883022659     t=      556.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9085 E=    -120.175295314124     steps=  116 RMS= 0.72490E-02 Markov E=    -120.616883022659     t=      556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9086 E=    -118.620813591147     steps=   90 RMS= 0.76699E-02 Markov E=    -120.616883022659     t=      556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9087 E=    -118.698024007839     steps=  135 RMS= 0.65460E-02 Markov E=    -120.616883022659     t=      556.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9088 E=    -119.126280340458     steps=   96 RMS= 0.75976E-02 Markov E=    -120.616883022659     t=      556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9089 E=    -120.617508263807     steps=   59 RMS= 0.51175E-02 Markov E=    -120.616883022659     t=      556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9090 E=    -120.321024287008     steps=  105 RMS= 0.39755E-02 Markov E=    -120.617508263807     t=      556.9
guidesymopt> initial guidesym value for identity orientation=    -19.89628134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91257290    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.07236249     iterations=     9 aa     -2.60344         1.36836        0.231646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17417080     iterations=    10 aa    -0.155171        -2.20801        0.476901    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23335319     iterations=     9 aa     0.322068E-01     2.14976        0.977670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07236249     iterations=    14 aa     -2.85591        0.822779        0.287052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17417080     iterations=     9 aa      1.00021        0.344645        -1.36612    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58425420     iterations=    23 aa     -2.43560       -0.345696         1.08421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49683795     iterations=    13 aa     0.813761E-01    -2.40045       -0.939268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27359667     iterations=    11 aa     -2.02902        0.724324         1.91921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17417080     iterations=     8 aa     0.185332E-01     1.00308        0.869895    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20063904     iterations=    11 aa      2.21710        -1.00494        -1.58473    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58425420     iterations=    15 aa    -0.474675E-01    -1.01601        -1.30146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17417080     iterations=    12 aa     0.399049        0.883306        0.124837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99106630     iterations=     8 aa      1.72418       -0.787729        0.708949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17417080     iterations=    11 aa     0.533209        0.810052       -0.165720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35778476     iterations=    12 aa     0.381804        -1.02692         1.87089    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63351301     iterations=    13 aa    -0.881349       -0.461877         2.22181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02469582     iterations=     8 aa     -1.24049        -2.65950       -0.686599E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01807931     iterations=     9 aa    -0.733508         1.14246        0.171202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00420781     iterations=    22 aa      2.97503       -0.377395       -0.973552    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63351301     iterations=    14 aa      2.23271         1.58600         1.10189    
guidesymopt> BEST orientation guidesym value     -20.63351301     for aa    -0.8813490932       -0.4618774181         2.221809530     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3210243     RMS=    0.3975494501E-02
guidesymcheck> mean and sd:         0.4800598623        0.4021018346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8781690715        1.8781690715       -3.4053376511
guidesymcheck> mean and sd:         0.4881101320        0.4204733807 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.8472290395        3.1747160161       -3.3476994420
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9091 E=    -119.901385218868     steps=   98 RMS= 0.40882E-02 Markov E=    -120.321024287008     t=      557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9092 E=    -120.366771034954     steps=   57 RMS= 0.72918E-02 Markov E=    -120.321024287008     t=      557.0
guidesymopt> initial guidesym value for identity orientation=    -19.95941585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65319841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29680346     iterations=     9 aa      1.34865       -0.584401         1.55463    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65319841     iterations=    15 aa     -2.36681        0.137119        0.863749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11635194     iterations=     7 aa     -2.37138         1.08719         1.08721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12756089     iterations=     9 aa     -1.67041       -0.462994E-01   -0.199274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19485137     iterations=     8 aa     -1.74856        0.822623        -1.08228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23236713     iterations=    10 aa      1.00262       -0.556651        -2.10356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77573635     iterations=    16 aa    -0.641552E-01    0.615462        0.249027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71907700     iterations=    10 aa    -0.852343        -2.67934         1.05744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27597364     iterations=    16 aa     0.200158        -2.22521         1.05380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10962846     iterations=     6 aa     0.899964E-01   -0.247384       -0.243003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50667399     iterations=    15 aa    -0.609334       -0.684760       -0.147338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55879814     iterations=    12 aa     0.174986        0.956444        -1.97169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02388989     iterations=    14 aa     0.907393       -0.187577         2.73639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10962846     iterations=    16 aa     0.243511         2.90133       -0.202554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02388989     iterations=     7 aa      2.88437        0.221836       -0.960365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53720453     iterations=    11 aa     -1.00931       -0.773214         2.39611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32453113     iterations=    10 aa     -2.01225        0.958035E-01    -2.22628    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65319841     iterations=    16 aa    -0.642650E-01     2.31648       -0.712757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55879814     iterations=    12 aa      1.37072        -1.90252       -0.247218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50667399     iterations=    13 aa     -1.04044       -0.307916E-01    -1.64582    
guidesymopt> BEST orientation guidesym value     -20.65319841     for aa    -0.6426503406E-01     2.316482293       -0.7127569021     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3667710     RMS=    0.7291826745E-02
guidesymcheck> mean and sd:         0.4736637801        0.3305494335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6276186817        1.6276186817       -3.3721130805
guidesymcheck> mean and sd:         0.4602065063        0.3397507888 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.6041464153        2.7792233063       -3.8369523038
      22        1.7089467537        3.3365654355       -3.3721130805
guidesymcheck> suggest replacing atom       22 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9093 E=     -119.2271131539 steps=   79 RMS= 0.52416E-02                               t=      557.1
guidesymcheck> suggest replacing atom        1 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9094 E=     -119.5560744570 steps=  102 RMS= 0.78854E-02                               t=      557.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9095 E=    -119.392565407948     steps=  124 RMS= 0.61635E-02 Markov E=    -120.366771034954     t=      557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9096 E=    -120.308812820806     steps=   71 RMS= 0.73408E-02 Markov E=    -120.366771034954     t=      557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9097 E=    -119.451823979416     steps=   96 RMS= 0.78767E-02 Markov E=    -120.366771034954     t=      557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9098 E=    -119.882784357363     steps=   77 RMS= 0.79949E-02 Markov E=    -120.366771034954     t=      557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9099 E=    -120.197431278558     steps=   93 RMS= 0.75575E-02 Markov E=    -120.366771034954     t=      557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9100 E=    -120.296621351902     steps=   75 RMS= 0.74672E-02 Markov E=    -120.366771034954     t=      557.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.08077660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01062985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21874905     iterations=     8 aa     0.225884        -1.68462       -0.167163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36575838     iterations=    13 aa      1.24282        0.565844        0.216513    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01062985     iterations=    12 aa     -2.23439        -1.53882         1.32285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97835284     iterations=    12 aa    -0.772929         1.06507        0.947860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57753313     iterations=    15 aa     -1.60174        -1.27722       -0.137267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52935554     iterations=    16 aa     0.909767        0.490352        -1.00564    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01062985     iterations=    12 aa     -1.13513         1.92688       -0.230197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57753313     iterations=    24 aa      1.20672       -0.678736E-02    -1.40319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91381413     iterations=     8 aa    -0.701128        0.356114         2.16582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88426523     iterations=     8 aa     -1.27943        0.373741       -0.521496    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01062985     iterations=    10 aa     -2.17444        0.705135        0.553654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20174476     iterations=     7 aa     -2.32532        -1.98485       -0.227185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08017464     iterations=     9 aa     0.620329       -0.345300         2.15572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45243167     iterations=    11 aa     -1.01012        0.264777        0.930955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25264273     iterations=     7 aa    -0.143945         2.14274        -1.92852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23910168     iterations=     5 aa      1.38021         1.07703        -1.17781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56837492     iterations=    13 aa     0.968790         3.06878         1.21679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19507501     iterations=    20 aa     0.645763        -1.30436        0.673901    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01062985     iterations=    10 aa      1.07234        0.616837         2.45129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49888206     iterations=    12 aa     -1.85468        -1.14467       -0.147286    
guidesymopt> BEST orientation guidesym value     -21.01062985     for aa     -1.135129252         1.926879067       -0.2301970255     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2966214     RMS=    0.7467185679E-02
guidesymcheck> mean and sd:         0.4305225886        0.3040941945 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3551822343        1.3551822343       -3.4181479184
guidesymcheck> mean and sd:         0.4187359445        0.3132633818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5522190729        2.9074013071       -3.4181479184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9101 E=    -119.673875303906     steps=  106 RMS= 0.62586E-02 Markov E=    -120.296621351902     t=      557.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9102 E=    -119.975698592712     steps=   95 RMS= 0.66388E-02 Markov E=    -120.296621351902     t=      557.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9103 E=    -119.712895747133     steps=  106 RMS= 0.74697E-02 Markov E=    -120.296621351902     t=      557.6
guidesymopt> initial guidesym value for identity orientation=    -20.15269433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26144021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46878914     iterations=    11 aa     -1.12097       -0.172750E-01     1.12743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46483943     iterations=    14 aa     -1.09658        0.191083        -1.50466    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09484992     iterations=    17 aa     0.495126       -0.768390       -0.265348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54409534     iterations=     7 aa     -1.32519        0.416704        -1.49945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21633668     iterations=     7 aa    -0.843105        -1.42390         1.36953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54409534     iterations=    11 aa      1.84566        -1.29404        -1.48491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07857228     iterations=    26 aa     -1.69126        0.913745         1.87847    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09484992     iterations=    15 aa     0.189350       -0.931107       -0.954297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08165297     iterations=     8 aa     0.364004E-01    0.469951        -1.41290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54409534     iterations=    11 aa    -0.294675         2.20316         1.43231    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43266321     iterations=    10 aa     0.933318        0.431137        -1.17727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46483943     iterations=    17 aa    -0.812420E-01    -1.11392         1.52707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43266321     iterations=     8 aa     0.455583        0.848895        0.680801E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54409534     iterations=     7 aa     0.214613        -1.49481         1.92995    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09484992     iterations=    12 aa     -1.81152        -2.38546         1.43652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34952929     iterations=    14 aa      1.36408        -1.20753         2.71132    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09484992     iterations=    11 aa    -0.101485        -1.00841        -1.50591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37888668     iterations=    12 aa      1.77499        0.649841        -2.16943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08165297     iterations=    10 aa      2.81817       -0.177216        0.472676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54409534     iterations=     8 aa     0.593040        -1.54174         2.27296    
guidesymopt> BEST orientation guidesym value     -21.09484992     for aa     0.4951257257       -0.7683895574       -0.2653475068     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7128957     RMS=    0.7469742302E-02
guidesymcheck> mean and sd:         0.4020383281        0.3281217803 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.5420208397        1.5420208397       -2.8915401171
      22        1.7237631947        1.7237631947       -3.1083479205
guidesymcheck> suggest replacing atom       22 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9104 E=     -119.0779515018 steps=  121 RMS= 0.77467E-02                               t=      557.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9105 E=     -118.4546745576 steps=   72 RMS= 0.68227E-02                               t=      557.8
guidesymcheck> mean and sd:         0.3844110034        0.2708164679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.2132472294        1.7986748605       -3.4562349429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9106 E=    -119.693494637657     steps=  169 RMS= 0.53364E-02 Markov E=    -119.712895747133     t=      557.9
guidesymopt> initial guidesym value for identity orientation=    -19.84810090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52302595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85621279     iterations=     8 aa    -0.753025         1.11986        -1.82081    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52302595     iterations=    10 aa    -0.949970       -0.952180        -2.73663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20133033     iterations=    14 aa    -0.740442       -0.672299        0.325250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22372357     iterations=     9 aa    -0.630976        -2.22485        -1.52485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12395590     iterations=    11 aa     -1.38539         1.57400        -1.37445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27894693     iterations=    12 aa     0.660404        -1.79743       -0.618965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72332598     iterations=    13 aa     -1.77051        0.519590        -2.04655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91253724     iterations=     9 aa    -0.589308E-01   -0.146928        -1.86192    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20133033     iterations=    25 aa      2.15382        -1.02232        -1.09171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84128627     iterations=     9 aa     0.789060        -1.98085         2.03534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22372357     iterations=    11 aa      1.60886        -1.05636        0.326356E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50431866     iterations=    12 aa    -0.745595         1.11642         2.48005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85900124     iterations=    12 aa     -3.09380       -0.323826       -0.440515E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92617059     iterations=    10 aa     -2.06013       -0.898961       -0.973045    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31833515     iterations=     7 aa     0.525762       -0.189255         1.53649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22372357     iterations=    15 aa    -0.639540         1.07527       -0.746751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04695574     iterations=     8 aa     0.417480         1.08282        -2.50580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12395590     iterations=    14 aa     -1.76472        0.745368       -0.804329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50431866     iterations=     7 aa     0.560956        0.808537        0.354741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20133033     iterations=    14 aa     -1.05218        0.428077E-01    -1.09504    
guidesymopt> BEST orientation guidesym value     -20.52302595     for aa    -0.9499703929       -0.9521801587        -2.736634676     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6934946     RMS=    0.5336378780E-02
guidesymcheck> mean and sd:         0.4737637258        0.3551130183 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9552380270        1.9552380270       -3.4775152725
guidesymcheck> mean and sd:         0.4623869469        0.3378125561 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.1546792351        2.3408259541       -3.6405138568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9107 E=    -119.500996373093     steps=   81 RMS= 0.73674E-02 Markov E=    -119.693494637657     t=      558.0
guidesymopt> initial guidesym value for identity orientation=    -19.60661089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36480189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86260227     iterations=    13 aa     0.562975         1.89110        0.147261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99747977     iterations=    12 aa      1.63512       -0.630307       -0.375216    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36480189     iterations=    12 aa     0.341069       -0.879123       -0.618087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04395192     iterations=    11 aa      1.24885         2.49067       -0.510504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65519683     iterations=    11 aa     0.771423        0.628418        -1.59791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02022144     iterations=    11 aa     -1.05879        0.240204         1.11790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91089753     iterations=     8 aa     -1.18053        -1.62146         1.03337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91089753     iterations=     7 aa    -0.396555        -2.20404         1.55913    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99747977     iterations=    11 aa     -1.08793         1.01706        -1.05141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04395192     iterations=     6 aa     -2.76852        -1.35364        0.744846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85912913     iterations=     5 aa     0.941677        -1.53384         1.32419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83561524     iterations=    12 aa      1.69742        -2.40591        0.407951    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.36480189     iterations=    12 aa     0.703586       -0.608271        0.286006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83561524     iterations=    10 aa     -2.37077        -1.59920       -0.252861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99634049     iterations=    25 aa     0.885281        -1.58884       -0.419980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06380888     iterations=     7 aa      2.13697       -0.955475        0.189518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04395192     iterations=    13 aa     -1.35895         2.29792        0.906381E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72140040     iterations=    13 aa     -1.85798        -1.71291        0.807576    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.36480189     iterations=    15 aa     -1.34814         1.75816       -0.547989E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46020737     iterations=    10 aa     -1.51230        -1.61735        0.625888E-01
guidesymopt> BEST orientation guidesym value     -20.46020737     for aa     -1.512295178        -1.617351288        0.6258876352E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5009964     RMS=    0.7367416898E-02
guidesymcheck> mean and sd:         0.4887694994        0.4150840751 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7850661722        1.7850661722       -3.4909239639
guidesymcheck> mean and sd:         0.4745583107        0.3843942815 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9108 E=    -119.381017678657     steps=  149 RMS= 0.73289E-02 Markov E=    -119.500996373093     t=      558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9109 E=    -119.210818519359     steps=  101 RMS= 0.64463E-02 Markov E=    -119.500996373093     t=      558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9110 E=    -119.596322828915     steps=  192 RMS= 0.79203E-02 Markov E=    -119.500996373093     t=      558.2
guidesymopt> initial guidesym value for identity orientation=    -19.76282120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04313387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00482675     iterations=    16 aa      1.59793         1.10657        -1.77208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64123198     iterations=    10 aa    -0.134898        -2.34825        -1.08665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48028888     iterations=    12 aa     0.853376         1.08132        -2.42175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23140441     iterations=     7 aa    -0.504719         1.85917         2.58811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23140441     iterations=    13 aa      1.01620        -1.11131        -1.74953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48028888     iterations=    14 aa    -0.623399        -2.26280        -1.07677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76448055     iterations=     8 aa      1.25071         1.82674        0.310010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06121351     iterations=     8 aa     0.639953         1.34180        -1.32120    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04313387     iterations=    11 aa     -1.31003         1.73853       -0.274559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76448055     iterations=    13 aa     -1.36110         2.30362         1.35034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87423992     iterations=     6 aa      1.05276       -0.271579        -1.94739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87423992     iterations=    11 aa     -1.49705        -1.66038        0.328182E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76448055     iterations=    13 aa     0.695713         2.16011        0.622324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23140441     iterations=    10 aa     -1.14882         1.94306        -1.59178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35811148     iterations=     9 aa      1.58594       -0.225049       -0.216495E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12555555     iterations=    16 aa     0.442796        0.936186E-01    -1.45219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64123198     iterations=     6 aa      2.23780        0.656056         1.04533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06121351     iterations=     7 aa      1.18221         1.14953        -1.87203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00482675     iterations=     9 aa     -1.63048        0.730078         1.38382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85883078     iterations=     9 aa      2.39316         2.12867       -0.190655    
guidesymopt> BEST orientation guidesym value     -21.04313387     for aa     0.1657145353        -1.050204463        -1.330915985     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5963228     RMS=    0.7920297671E-02
guidesymcheck> mean and sd:         0.4289990732        0.2989087962 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4170343804        0.3210581028 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.4360667828        2.4255135618       -3.2853723905
      51        1.6011611422        2.6921655531       -3.6281399507
guidesymcheck> suggest replacing atom       51 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9111 E=     -119.1985902741 steps=  120 RMS= 0.62128E-02                               t=      558.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9112 E=     -119.8291877371 steps=  160 RMS= 0.57097E-02                               t=      558.4
guidesymcheck> new minimum improves the energy from     -119.5963228     to     -119.8291877    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9113 E=    -118.262867010553     steps=   88 RMS= 0.61094E-02 Markov E=    -119.829187737088     t=      558.5
guidesymopt> initial guidesym value for identity orientation=    -19.89572671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66380525    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82216923     iterations=    18 aa     0.508929        -2.40316         1.06432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24902116     iterations=     9 aa     0.887802        -2.83347       -0.107772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66380525     iterations=    17 aa    -0.712041       -0.705057        0.145169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62882786     iterations=    11 aa      2.27206       -0.319367E-01    0.824152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90032807     iterations=    23 aa     -1.80770       -0.596134        -3.24697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66380525     iterations=    16 aa     -1.10756        0.148511        -1.51363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14535653     iterations=     8 aa     -1.42381         2.46294        0.607252    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34032764     iterations=    23 aa     -2.31961       -0.125798         1.63384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23207352     iterations=     6 aa     -1.54882       -0.138196E-01     1.38237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22186471     iterations=    13 aa      1.58009        0.448934        0.693388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22008524     iterations=     7 aa    -0.547233         2.65995       -0.266800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13864975     iterations=    10 aa     -1.72893        0.389888       -0.347785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66380525     iterations=    11 aa      2.28495       -0.388377       -0.968607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66380525     iterations=    15 aa     -1.10247        0.652785        -2.21205    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90032807     iterations=    15 aa     0.327905       -0.969952       -0.637905    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90032807     iterations=    14 aa     -2.24470        -1.44541         1.45876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30508332     iterations=    11 aa     -1.18448       -0.186787        0.247943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46983257     iterations=    12 aa      2.03983        0.280595        -2.03653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46983257     iterations=    12 aa    -0.391310        -1.53564       -0.332841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15458750     iterations=    12 aa      1.00179        0.425680        0.929202    
guidesymopt> BEST orientation guidesym value     -20.90032807     for aa     0.3279050567       -0.9699518805       -0.6379052069     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8291877     RMS=    0.6109429512E-02
guidesymcheck> mean and sd:         0.4329498429        0.3571501139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.1853824980        2.1853824980       -3.4297242920
guidesymcheck> mean and sd:         0.4427311987        0.3465878262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9114 E=    -118.955732451625     steps=   97 RMS= 0.76609E-02 Markov E=    -119.829187737088     t=      558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9115 E=    -120.182720489190     steps=  176 RMS= 0.72792E-02 Markov E=    -119.829187737088     t=      558.6
guidesymopt> initial guidesym value for identity orientation=    -19.87523831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46600466    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66129167     iterations=    13 aa      2.09391       -0.602710        0.511222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53887385     iterations=    11 aa     -2.07693       -0.801427       -0.482180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36034858     iterations=     7 aa     -1.09857        0.907893        -2.17930    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66146837     iterations=    16 aa     0.491413       -0.770410       -0.671541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27423282     iterations=    14 aa     0.221448        -2.48239         1.21059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34598162     iterations=     6 aa    -0.652413        -1.91973        0.623953    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66146837     iterations=    11 aa     0.639799       -0.629820       -0.251909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56896285     iterations=    10 aa    -0.571169        -1.16937        -2.13237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05811498     iterations=    13 aa      1.24044        0.903282        0.200450    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43814776     iterations=     8 aa      1.79925       -0.146295       -0.345641    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66146837     iterations=    23 aa     -2.07910        0.883934        0.258261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35356660     iterations=     5 aa    -0.382707        -1.79574       -0.783170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56896285     iterations=     9 aa      1.11146       -0.128986         1.28456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29716912     iterations=    10 aa     -2.45413       -0.434423         1.54039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22875132     iterations=     9 aa    -0.493007        0.207567         1.77043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30969671     iterations=    10 aa     0.765309E-01    0.374797        0.267591    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66129167     iterations=    13 aa     -1.10986       -0.714285         2.30354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88499255     iterations=     9 aa     0.339785E-01     1.72769        -1.22203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43814776     iterations=     9 aa     -1.33837       -0.175749       -0.504917E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08262289     iterations=     9 aa     0.146446       -0.224131       -0.441368    
guidesymopt> BEST orientation guidesym value     -20.66146837     for aa     0.4914134226       -0.7704098166       -0.6715409343     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1827205     RMS=    0.7279230411E-02
guidesymcheck> mean and sd:         0.4759623908        0.3271497297 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4820100244        0.3589746541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6214569147        2.2172295241       -3.6065597998
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9116 E=    -120.169760127691     steps=   56 RMS= 0.73880E-02 Markov E=    -120.182720489190     t=      558.7
guidesymopt> initial guidesym value for identity orientation=    -19.99229788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77887035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68947987     iterations=     6 aa     -2.28779       -0.166722         1.03773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48180175     iterations=    18 aa     0.788561       -0.942937         2.20855    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77887035     iterations=    13 aa     0.646088       -0.629227       -0.200514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40146378     iterations=    10 aa     -1.71360        0.732443E-01     1.92067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71024367     iterations=    12 aa     0.329758        -2.22623       -0.829075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37488777     iterations=     9 aa     0.982910         1.35846       -0.771696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25916382     iterations=     9 aa    -0.324004       -0.438479        0.178761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71024367     iterations=    11 aa    -0.428795        -2.35371        -1.15399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11740744     iterations=    12 aa    -0.474683        0.568112       -0.704981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35117215     iterations=    10 aa     0.452081        0.122404        -1.81044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64836957     iterations=    10 aa     0.669899        -1.22573         2.28155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95805113     iterations=    13 aa      1.35450        0.656748        -2.67841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25916382     iterations=    14 aa    -0.579835       -0.957847E-01    -1.32221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26057756     iterations=     5 aa     -1.81535         1.85355        -1.72824    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77887035     iterations=    11 aa     -2.14741        0.726133        0.363694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71024367     iterations=    16 aa    -0.997182        -1.12233         2.70323    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77887035     iterations=    24 aa     -2.33961       -0.765118        0.988188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60792558     iterations=    14 aa      2.11738       -0.465323        -1.63865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71024367     iterations=    10 aa    -0.558237        0.862865       -0.544251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64836957     iterations=     6 aa      1.74887         1.13459       -0.239801    
guidesymopt> BEST orientation guidesym value     -20.77887035     for aa     0.9433122764        0.7693011861         2.457278963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1697601     RMS=    0.7387964638E-02
guidesymcheck> mean and sd:         0.4712265919        0.3422628516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8185047249        1.8185047249       -3.3595282006
guidesymcheck> mean and sd:         0.4582442617        0.3154504443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4238934954        2.2286076199       -3.0829247884
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9117 E=    -120.149356613240     steps=  134 RMS= 0.79246E-02 Markov E=    -120.169760127691     t=      558.8
guidesymopt> initial guidesym value for identity orientation=    -20.29128091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86800193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42678239     iterations=     9 aa    -0.990643E-02    0.426951        0.694466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61378097     iterations=    10 aa     0.400796        -2.46532        -1.30471    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61378097     iterations=    13 aa     -1.00861        0.923028E-01    0.158112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58295430     iterations=    10 aa    -0.423384E-01    0.519376       -0.208146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86800193     iterations=    10 aa     0.835090        0.494665       -0.458668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44167312     iterations=    10 aa      1.85253        0.491507       -0.239165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36573645     iterations=    24 aa     0.809002E-01     2.64046        -1.57886    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86970592     iterations=    11 aa    -0.205565E-01    -1.02614        0.922768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73542658     iterations=     9 aa      1.29948        -1.25390        0.728549    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01520303     iterations=    10 aa     -2.15872        -1.16883         1.59542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89565840     iterations=    12 aa    -0.541140        0.806928       -0.402518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65115021     iterations=    12 aa    -0.409775       -0.414948         1.49284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50972929     iterations=    11 aa     -1.58220        0.865895       -0.938706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58295430     iterations=     9 aa      2.49705        -1.20325        0.592977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86970592     iterations=    10 aa     0.708551       -0.990927         2.06435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61378097     iterations=     9 aa    -0.962866        0.320775       -0.262479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69543698     iterations=    10 aa     -1.69599        0.355567        -1.95906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58896501     iterations=    11 aa     -1.06666        0.680795        -1.01328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86970592     iterations=    12 aa      2.48024       -0.533114        -1.29734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74119320     iterations=     8 aa     -1.59924        -1.46099        0.259202    
guidesymopt> BEST orientation guidesym value     -21.01520303     for aa     -2.158715405        -1.168830501         1.595421423     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1493566     RMS=    0.7924555833E-02
guidesymcheck> mean and sd:         0.4625474525        0.4146469981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9604283828        1.9604283828       -3.4843967623
guidesymcheck> mean and sd:         0.4495893427        0.3838796465 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6717868117        1.7600836743       -3.5255421396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9118 E=    -119.411242970759     steps=  125 RMS= 0.73570E-02 Markov E=    -120.149356613240     t=      558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9119 E=    -120.150193586373     steps=   68 RMS= 0.52411E-02 Markov E=    -120.149356613240     t=      559.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9120 E=    -120.498335976605     steps=   80 RMS= 0.78036E-02 Markov E=    -120.150193586373     t=      559.0
guidesymopt> initial guidesym value for identity orientation=    -20.26970725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76256108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34105579     iterations=     9 aa      1.76785        0.387693         2.34853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37237902     iterations=     9 aa     -2.36236       -0.198727        -1.09174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32345724     iterations=    12 aa     -1.33094        0.218799       -0.534280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71913690     iterations=     8 aa     -1.13689       -0.526574         2.09498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45379453     iterations=     9 aa      2.24262       -0.569035        -2.00888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25259416     iterations=    11 aa      1.43253       -0.631083       -0.763476E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25738562     iterations=     7 aa     0.249407        -1.39725        -2.10094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71913690     iterations=    13 aa      2.26154        0.385338E-02    0.835723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44599112     iterations=    12 aa      1.93808        0.252630        -1.25446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45379453     iterations=    13 aa    -0.949653        -1.11475       -0.652625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50653252     iterations=    14 aa      1.27134         2.00987         1.27939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20157917     iterations=    19 aa     -1.83563        -1.37391        0.397509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37237902     iterations=    11 aa      1.21610       -0.177420E-01    -1.96497    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71913690     iterations=    15 aa      2.16798         1.30820         1.33386    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88039057     iterations=     7 aa      1.16606        0.281931         2.05631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22277222     iterations=     9 aa     -1.62875        -1.58736       -0.948421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71913690     iterations=    20 aa     0.679928         1.17755        -2.41627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25259416     iterations=     9 aa     0.406087E-01    -1.90124        -1.77092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82898667     iterations=    10 aa      1.29236        0.862752         2.39679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58390141     iterations=    11 aa     0.628403        0.427215       -0.483234    
guidesymopt> BEST orientation guidesym value     -20.88039057     for aa      1.166055202        0.2819313887         2.056305251     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4983360     RMS=    0.7803622237E-02
guidesymcheck> mean and sd:         0.4843167403        0.4090616301 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      63        1.8133298153        1.8133298153       -3.5477716626
      22        1.8401675892        1.8401675892       -3.5664085844
      10        1.9923293506        1.9923293506       -3.6967278120
guidesymcheck> suggest replacing atom       10 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9121 E=     -120.4982814854 steps=   48 RMS= 0.78805E-02                               t=      559.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9122 E=     -119.8514555621 steps=   86 RMS= 0.73207E-02                               t=      559.1
guidesymcheck> mean and sd:         0.4698398204        0.3537156384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.8324348055        1.8783504249       -3.1934887277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9123 E=    -118.969548887097     steps=  112 RMS= 0.59316E-02 Markov E=    -120.498335976605     t=      559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9124 E=    -120.499327595706     steps=   83 RMS= 0.58062E-02 Markov E=    -120.498335976605     t=      559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9125 E=    -119.749870871050     steps=   88 RMS= 0.73062E-02 Markov E=    -120.499327595706     t=      559.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9126 E=    -120.037143023836     steps=  145 RMS= 0.69754E-02 Markov E=    -120.499327595706     t=      559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9127 E=    -119.934539416586     steps=  103 RMS= 0.73014E-02 Markov E=    -120.499327595706     t=      559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9128 E=    -120.406531984362     steps=  101 RMS= 0.68843E-02 Markov E=    -120.499327595706     t=      559.5
guidesymopt> initial guidesym value for identity orientation=    -20.07827028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80367733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54557650     iterations=    25 aa    -0.410858         1.11601         2.06612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34066818     iterations=     8 aa     0.389155        -1.69887       -0.961521E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06384590     iterations=    11 aa      2.38074        -1.69388        0.400272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29129193     iterations=    10 aa     -1.76747        0.822810         1.54235    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33078359     iterations=     9 aa    -0.474820       -0.127042        -2.18818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40775242     iterations=     9 aa     0.400497        -1.20041         2.28569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74011762     iterations=     9 aa     -2.20830        -1.84861        -1.57899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33078359     iterations=    16 aa     0.262628       -0.360529         1.63055    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48639012     iterations=     8 aa     0.708837        0.404849       -0.684260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33078359     iterations=     8 aa    -0.333567       -0.271865        -1.35908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33078359     iterations=    12 aa    -0.632645        0.193368        -3.26926    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52713631     iterations=    10 aa    -0.493675       -0.831753       -0.129237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29067665     iterations=    14 aa      1.53879        -1.22393        -1.09115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30647673     iterations=    10 aa     -1.12986       -0.300766       -0.578221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54557650     iterations=    18 aa    -0.393228         1.11571         2.04194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48639012     iterations=    10 aa     0.419245        0.683536        0.264409    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29129193     iterations=     7 aa      1.41261         1.23031        -1.34459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29129193     iterations=    14 aa    -0.109913         1.66995       -0.368554E-04
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48639012     iterations=    16 aa     -2.54675        0.415217       -0.941401    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43073656     iterations=     9 aa    -0.486665        -1.34841         2.37729    
guidesymopt> BEST orientation guidesym value     -20.80367733     for aa     0.1228172354       -0.9725298798        -1.493635443     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4065320     RMS=    0.6884283069E-02
guidesymcheck> mean and sd:         0.4678820283        0.3711922882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4427816320        0.3344229645 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9129 E=    -119.235521411840     steps=   96 RMS= 0.68929E-02 Markov E=    -120.406531984362     t=      559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9130 E=    -119.753958319152     steps=  130 RMS= 0.71666E-02 Markov E=    -120.406531984362     t=      559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9131 E=    -119.777460165323     steps=   95 RMS= 0.59927E-02 Markov E=    -120.406531984362     t=      559.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9132 E=    -119.372327324185     steps=  216 RMS= 0.78561E-02 Markov E=    -120.406531984362     t=      559.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9133 E=    -118.288347454000     steps=  142 RMS= 0.72911E-02 Markov E=    -120.406531984362     t=      559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9134 E=    -120.412866462158     steps=   56 RMS= 0.68773E-02 Markov E=    -120.406531984362     t=      560.0
guidesymopt> initial guidesym value for identity orientation=    -20.10835608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83691595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75371325     iterations=    10 aa     0.954192         2.44863        -1.21599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75371325     iterations=    12 aa     0.499818E-01    -1.01208        -1.59712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68174213     iterations=     9 aa     -1.41941        -1.09786        -2.79003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75371325     iterations=     9 aa     0.587905       -0.687835       -0.383304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38402028     iterations=    10 aa     -1.19036        -1.57049        -1.32526    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09864107     iterations=    11 aa    -0.833036         1.54371        -1.06248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49878464     iterations=    10 aa     -2.15979         1.54965        -1.37110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20109828     iterations=    10 aa    -0.131868        0.401967E-01    -2.78784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04847857     iterations=     9 aa      1.68981       -0.271777E-01    0.758755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34229071     iterations=    18 aa      1.54900         1.12168        0.751813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18394936     iterations=    13 aa     -1.20799        -1.10555         1.01177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12116324     iterations=     9 aa     0.272522       -0.908891E-01    -1.38605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29482081     iterations=    12 aa      3.03143       -0.884962E-01   -0.622340    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83691595     iterations=    13 aa      1.12244        -1.82158       -0.316299    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83691595     iterations=    11 aa      1.85092        -1.06442        0.270211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34210853     iterations=    26 aa     -2.11793        0.449425         2.03562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16421435     iterations=    16 aa     -2.89198        0.204063        0.248754    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83691595     iterations=    12 aa    -0.679702        0.760052       -0.165217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75371325     iterations=     8 aa     -2.17453        0.658944        0.389728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32958509     iterations=    16 aa    -0.929710       -0.194933       -0.752297    
guidesymopt> BEST orientation guidesym value     -20.83691595     for aa      1.850924283        -1.064423943        0.2702107832     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4128665     RMS=    0.6877341070E-02
guidesymcheck> mean and sd:         0.4737703677        0.3791842472 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4401261792        0.3230292850 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9135 E=    -119.072744013738     steps=  111 RMS= 0.69670E-02 Markov E=    -120.412866462158     t=      560.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9136 E=    -119.183627764765     steps=   96 RMS= 0.63115E-02 Markov E=    -120.412866462158     t=      560.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9137 E=    -119.978854484831     steps=   87 RMS= 0.66171E-02 Markov E=    -120.412866462158     t=      560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9138 E=    -119.462915037028     steps=   62 RMS= 0.61803E-02 Markov E=    -120.412866462158     t=      560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9139 E=    -120.148699153722     steps=   99 RMS= 0.50088E-02 Markov E=    -120.412866462158     t=      560.2
guidesymopt> initial guidesym value for identity orientation=    -20.12330994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45748350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87508157     iterations=    22 aa      2.16916       -0.322891        0.701276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23806971     iterations=     7 aa    -0.450803        0.782739         2.52567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34220694     iterations=     7 aa    -0.600184       -0.339670        0.262542    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25029677     iterations=    12 aa     0.720928        -1.42382       -0.378297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19164900     iterations=     8 aa     0.729291         1.17849       -0.581027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43057066     iterations=     8 aa     -1.27711        0.197376        -1.31042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25029677     iterations=     9 aa     -1.22257        -1.63550        -1.96910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31300226     iterations=    18 aa      1.88454       -0.770894       -0.416859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68183567     iterations=    15 aa     0.293599        -1.11297       -0.913379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19164900     iterations=     7 aa     -2.04797       -0.467557        -1.54578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68183567     iterations=    23 aa      1.13203       -0.264868         1.01889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26487459     iterations=     6 aa    -0.368116         1.29202        0.297508E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31300226     iterations=     9 aa     -1.13122       -0.476878E-01    0.181316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00370116     iterations=    10 aa     0.367540       -0.607974        -2.06870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41150861     iterations=     6 aa    -0.634270       -0.569034         2.36311    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87508157     iterations=     8 aa      2.27517        0.370234         1.03054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11527041     iterations=    11 aa      1.40901       -0.422146        0.133540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36617861     iterations=     9 aa      2.44987        0.234417E-01    -1.03664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19164900     iterations=    11 aa     -1.35950        -1.27765       -0.864623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44436905     iterations=    13 aa      1.16193       -0.872891        -2.46211    
guidesymopt> BEST orientation guidesym value     -20.87508157     for aa      2.169158738       -0.3228907674        0.7012761194     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1486992     RMS=    0.5008792094E-02
guidesymcheck> mean and sd:         0.4735476878        0.4087235413 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.8421909659        1.8421909659       -3.5882596540
guidesymcheck> mean and sd:         0.4266366675        0.3424601092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7908704890        3.2609955937       -3.3003770304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9140 E=    -120.582326075526     steps=  146 RMS= 0.74615E-02 Markov E=    -120.148699153722     t=      560.4
guidesymopt> initial guidesym value for identity orientation=    -20.08276876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39737474    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50504258     iterations=    17 aa     -2.16140        -1.19904         1.05018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47211255     iterations=    10 aa     -1.54584         1.25075        0.251941E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17664244     iterations=    12 aa     -1.97908         1.99194        0.520001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24417603     iterations=     7 aa      1.16871        -2.81185       -0.135811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28844420     iterations=    11 aa     0.712018         1.82768         1.58903    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60490804     iterations=    10 aa    -0.843803        -2.42948        -1.22087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40397215     iterations=    13 aa      1.53085         1.24077       -0.375210    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60490804     iterations=    11 aa    -0.314838        0.929428        -1.06518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40278901     iterations=    20 aa     -2.04081       -0.519405       -0.633038    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18814427     iterations=     9 aa     -1.23742       -0.884386        -1.71980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24417603     iterations=     7 aa    -0.134528       -0.154181E-01     1.05848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40278901     iterations=    15 aa     0.683408        0.862416        0.246352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39054548     iterations=    16 aa      2.01152         1.82879        -1.52198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32418086     iterations=    10 aa     0.783708       -0.921546         2.22097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24417603     iterations=    12 aa    -0.291058E-01    0.148588        -1.91988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39737474     iterations=     9 aa    -0.761110       -0.470300         2.15938    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60490804     iterations=     8 aa    -0.690517        0.625516       -0.127089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28844420     iterations=     8 aa      1.48006       -0.976057        -1.01274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18381923     iterations=    10 aa    -0.753209         1.28442       -0.211165E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45956835     iterations=    15 aa      2.26566        0.553673        0.750888    
guidesymopt> BEST orientation guidesym value     -20.60490804     for aa    -0.3148378730        0.9294278239        -1.065182940     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5823261     RMS=    0.7461518345E-02
guidesymcheck> mean and sd:         0.5030303852        0.3639919352 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6494411147        1.6494411147       -3.1077773993
       1        1.6630020734        1.6630020734       -2.9931368032
guidesymcheck> suggest replacing atom        1 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9141 E=     -119.5894887656 steps=   46 RMS= 0.63891E-02                               t=      560.4
guidesymcheck> suggest replacing atom       25 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9142 E=     -119.8759003989 steps=   92 RMS= 0.79050E-02                               t=      560.5
guidesymcheck> mean and sd:         0.5447077009        0.4328363009 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.3777902291        3.4137253752       -3.6442657074
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9143 E=    -120.491878954289     steps=  121 RMS= 0.74174E-02 Markov E=    -120.582326075526     t=      560.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9144 E=    -120.277034353790     steps=  109 RMS= 0.72815E-02 Markov E=    -120.582326075526     t=      560.6
guidesymopt> initial guidesym value for identity orientation=    -20.03260217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04578489    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08039319     iterations=    10 aa     0.348429        0.752329        0.757738E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94488063     iterations=     7 aa    -0.489670         1.64717        0.584270    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15584291     iterations=     8 aa      2.82891        -1.50592       -0.702869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83052170     iterations=    16 aa    -0.483479E-01    -1.89880         1.33769    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24227083     iterations=    10 aa     -2.34905        0.263866E-01   -0.830819    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52050107     iterations=    14 aa      2.24973        0.878838         1.24085    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52050107     iterations=    25 aa     0.632486         1.20102        -2.30051    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52050107     iterations=    14 aa    -0.813494        0.639966        0.162881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01574817     iterations=    22 aa     -1.01652         1.66987        -2.69025    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96797593     iterations=    12 aa     -2.20137        0.668620       -0.392885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93806475     iterations=    21 aa     0.515654         1.90871       -0.752897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25358313     iterations=     6 aa     0.225957E-01    0.310015         3.03014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94820527     iterations=    11 aa    -0.383160       -0.638932         1.18593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11243456     iterations=     7 aa    -0.856967         1.69263        -2.00718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90346128     iterations=    13 aa     0.462554        -2.29338         1.67146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94820527     iterations=     7 aa     0.353517       -0.975965         2.83888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93806475     iterations=    14 aa     0.311147E-01     1.92562       -0.426392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04578489     iterations=     7 aa    -0.246780E-01   -0.407051E-01     2.68468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85739882     iterations=     7 aa     -1.69083        0.603385       -0.229961E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79813590     iterations=    14 aa    -0.475096         1.56229         1.13409    
guidesymopt> BEST orientation guidesym value     -20.52050107     for aa     0.6324864360         1.201015749        -2.300512923     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2770344     RMS=    0.7281456687E-02
guidesymcheck> mean and sd:         0.4554196060        0.3035802790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3813682118        1.3813682118       -3.4945118242
guidesymcheck> mean and sd:         0.4988309634        0.3979495238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.5135491814        3.3706240628       -3.5784014199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9145 E=    -120.307490363700     steps=   66 RMS= 0.60495E-02 Markov E=    -120.277034353790     t=      560.7
guidesymopt> initial guidesym value for identity orientation=    -20.03234448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18630676    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26874307     iterations=    15 aa     -1.37875       -0.249916       -0.117479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24029652     iterations=    10 aa      1.93843        -2.64071        0.265937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32557142     iterations=     7 aa    -0.934004       -0.323697        -1.46363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09211612     iterations=    15 aa      2.91107        0.452794       -0.588001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08405456     iterations=    10 aa     0.931523E-01    -1.45810        0.241300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01973115     iterations=     9 aa      1.25313        -1.01845        0.364591    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58736691     iterations=     7 aa     0.606356         1.18381        -2.25071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24029652     iterations=     9 aa     0.204463       -0.817637E-01   -0.562222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32557142     iterations=     9 aa    -0.393714       -0.803166       -0.155926E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58736691     iterations=    18 aa    -0.722874        0.729395       -0.231523E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26874307     iterations=    11 aa      1.57430        0.765689        0.296874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32557142     iterations=    12 aa      2.59027       -0.338156        -1.19029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24029652     iterations=     7 aa     0.716986E-01   -0.272096        -2.41800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32557142     iterations=    13 aa    -0.472313       -0.761525       -0.200890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26874307     iterations=    10 aa    -0.930034        -1.16008         1.06106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19050265     iterations=    12 aa     0.208249        0.852105        -2.30975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24029652     iterations=     6 aa     0.582462E-01    0.318671         2.95969    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58736691     iterations=    23 aa      1.53810        -1.45141        0.247626E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40442035     iterations=     9 aa     -1.97694       -0.787797       -0.473886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31707943     iterations=     8 aa     -2.49474       -0.248043        0.855416    
guidesymopt> BEST orientation guidesym value     -20.58736691     for aa    -0.7228735844        0.7293954217       -0.2315232316E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3074904     RMS=    0.6049537574E-02
guidesymcheck> mean and sd:         0.4504646155        0.3069481958 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4914152740        0.4048939367 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.9436922620        2.8830075732       -3.6106220221
      63        2.1146560045        2.3143191710       -3.4879422376
guidesymcheck> suggest replacing atom       63 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9146 E=     -119.2186807003 steps=   84 RMS= 0.51269E-02                               t=      560.8
guidesymcheck> suggest replacing atom       10 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9147 E=     -120.3069719122 steps=   74 RMS= 0.69568E-02                               t=      560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9148 E=    -119.320244257334     steps=   84 RMS= 0.69550E-02 Markov E=    -120.307490363700     t=      560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9149 E=    -120.054848568531     steps=   64 RMS= 0.77798E-02 Markov E=    -120.307490363700     t=      560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9150 E=    -120.368630701003     steps=   62 RMS= 0.59756E-02 Markov E=    -120.307490363700     t=      560.9
guidesymopt> initial guidesym value for identity orientation=    -20.17890765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71395144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26272090     iterations=    10 aa      1.83543       -0.865577       -0.431553E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81310743     iterations=    15 aa     -1.18006       -0.548827         2.15586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58391075     iterations=     9 aa    -0.446880       -0.765327       -0.152127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21568239     iterations=    16 aa     0.967443         1.47542        -1.00441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41827369     iterations=     8 aa     0.396402E-01    0.920810        -1.21654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91397828     iterations=    12 aa     0.417615       -0.830613        0.574426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22388388     iterations=     8 aa      1.89558       -0.556326         1.32582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38349101     iterations=     8 aa      1.58385        0.931622       -0.861580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21568239     iterations=    15 aa      1.73132        0.971309        -1.65685    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85203438     iterations=    15 aa     0.598230        0.859787        0.352348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98981446     iterations=    10 aa    -0.440455         1.12754         1.01047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71395144     iterations=    19 aa    -0.717834         1.96775       -0.591842    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25062027     iterations=    15 aa      1.59288        -1.07663        -1.21379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11994702     iterations=    10 aa    -0.212812        -2.01567         2.17273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38944021     iterations=    11 aa     -2.74395        0.848124       -0.258817E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26668566     iterations=    19 aa    -0.612755E-02    -1.04406         1.43962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32865719     iterations=     9 aa    -0.131826        -2.03439         1.81789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13384644     iterations=     8 aa     -2.09454        -1.21015        -1.50889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32865719     iterations=    13 aa    -0.455400         2.29396        -2.18298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58391075     iterations=    31 aa     -2.07946         1.67986         1.23311    
guidesymopt> BEST orientation guidesym value     -20.85203438     for aa     0.5982301202        0.8597869216        0.3523484767     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3686307     RMS=    0.5975581043E-02
guidesymcheck> mean and sd:         0.4251141527        0.3372950001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7208262205        1.7208262205       -3.7468568290
guidesymcheck> mean and sd:         0.4507600372        0.3887048111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9633808450        2.3594158071       -3.3706295733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9151 E=    -119.765794792876     steps=   84 RMS= 0.70493E-02 Markov E=    -120.368630701003     t=      561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9152 E=    -119.198631497648     steps=  188 RMS= 0.79153E-02 Markov E=    -120.368630701003     t=      561.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9153 E=    -120.126607391460     steps=  141 RMS= 0.78322E-02 Markov E=    -120.368630701003     t=      561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9154 E=    -120.035013041265     steps=   67 RMS= 0.74513E-02 Markov E=    -120.368630701003     t=      561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9155 E=    -120.074183189366     steps=   85 RMS= 0.67315E-02 Markov E=    -120.368630701003     t=      561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9156 E=    -120.008473352397     steps=  129 RMS= 0.65983E-02 Markov E=    -120.368630701003     t=      561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9157 E=    -119.560934329462     steps=   69 RMS= 0.74566E-02 Markov E=    -120.368630701003     t=      561.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9158 E=    -120.387539373041     steps=  144 RMS= 0.70052E-02 Markov E=    -120.368630701003     t=      561.5
guidesymopt> initial guidesym value for identity orientation=    -19.53386995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82973537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17088547     iterations=    10 aa     0.633302       -0.861141       -0.247585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06174903     iterations=    20 aa    -0.520930        0.921903       -0.434196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21495534     iterations=    18 aa     -1.79817         2.11022        -1.63580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66683092     iterations=    11 aa      1.61522         1.55173        -1.35345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06174903     iterations=    13 aa    -0.146360        -2.24547       -0.951680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17088547     iterations=    13 aa      2.55743         1.46508        -1.68409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17088547     iterations=    26 aa     0.886777E-01    -1.14522        -1.24536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06174903     iterations=    18 aa     -1.10231        0.193822         1.15876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82973537     iterations=    24 aa     0.879766        0.471353E-01     1.16921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68546432     iterations=     8 aa     -1.25443         1.25590         1.36494    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.21495534     iterations=    18 aa      1.22623       -0.583112        -2.15937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65502926     iterations=     8 aa     -1.83984       -0.310072         2.30937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56143602     iterations=     8 aa      1.84972         1.18511         1.75676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75326925     iterations=     9 aa      1.58922        0.141018        0.404161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06174903     iterations=     9 aa    -0.880759        -2.23386        -1.25700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82973537     iterations=    24 aa     0.601653       -0.575927       -0.366681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06174903     iterations=    12 aa     -1.21802       -0.661216         2.31552    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67726305     iterations=     6 aa     -1.98506        -2.32868       -0.268471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56143602     iterations=    13 aa     0.128224        -1.89101        -1.08230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64132224     iterations=     8 aa      1.61799        0.434559        -2.62304    
guidesymopt> BEST orientation guidesym value     -20.21495534     for aa     -1.798171962         2.110224464        -1.635795455     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3875394     RMS=    0.7005249963E-02
guidesymcheck> mean and sd:         0.5160539092        0.4071573044 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4721020820        0.3421906074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8034253048        2.2380892470       -3.6406037443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9159 E=    -119.700795087467     steps=   69 RMS= 0.52286E-02 Markov E=    -120.387539373041     t=      561.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9160 E=    -118.940330918363     steps=   71 RMS= 0.79075E-02 Markov E=    -120.387539373041     t=      561.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9161 E=    -118.358578547717     steps=   93 RMS= 0.65038E-02 Markov E=    -120.387539373041     t=      561.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9162 E=    -120.387949578402     steps=   86 RMS= 0.77952E-02 Markov E=    -120.387539373041     t=      561.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9163 E=    -119.955260343637     steps=  115 RMS= 0.76508E-02 Markov E=    -120.387949578402     t=      561.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9164 E=    -119.386692945096     steps=  120 RMS= 0.67151E-02 Markov E=    -120.387949578402     t=      561.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9165 E=    -119.870176420038     steps=   67 RMS= 0.65936E-02 Markov E=    -120.387949578402     t=      561.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9166 E=    -120.558330771157     steps=  108 RMS= 0.78436E-02 Markov E=    -120.387949578402     t=      561.9
guidesymopt> initial guidesym value for identity orientation=    -19.49640323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18766862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.56915690     iterations=    18 aa     -1.01855         1.52506        -1.41238    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18766862     iterations=    15 aa     0.707941        0.794192        0.950020E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13370222     iterations=    12 aa     0.159959        -2.36039       -0.777050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82321584     iterations=    17 aa     0.170086        -1.14363         1.87665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54429597     iterations=     9 aa      2.52172         1.24538       -0.873610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61256001     iterations=    19 aa     0.406030       -0.372318       -0.499526    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.18766862     iterations=     9 aa     -2.26520        0.605897        -1.19755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13370222     iterations=     7 aa      1.93286         2.07089         1.37105    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.18766862     iterations=    10 aa     0.284862         1.07181        0.938104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01042863     iterations=    23 aa    -0.236228       -0.785283        0.424281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.45848207     iterations=    10 aa     -2.07980       -0.744980         2.15946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92752662     iterations=    10 aa    -0.173780         2.22845        0.885290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09254799     iterations=    10 aa    -0.227692         2.14021       -0.795576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56915690     iterations=    11 aa     0.265958         2.34593        -2.23260    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.18766862     iterations=     8 aa     -1.14035        -1.74855        0.247209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56915690     iterations=    14 aa     -1.03984         1.50088        -1.38876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83835991     iterations=    19 aa     0.286991         2.02962        0.402251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09254799     iterations=    15 aa     -2.24555       -0.708531         1.28173    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.18766862     iterations=    16 aa    -0.413520         1.22313         1.96265    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.18766862     iterations=    12 aa     -2.06007       -0.578973       -0.621336    
guidesymopt> BEST orientation guidesym value     -20.18766862     for aa    -0.8820581852         1.181974281         2.479322328     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5583308     RMS=    0.7843636668E-02
guidesymcheck> mean and sd:         0.5186644150        0.4438600422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.4508242736        2.4508242736       -3.6087584448
guidesymcheck> mean and sd:         0.5448030784        0.4598550792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0674341933        2.6857172714       -2.9140460766
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9167 E=    -118.957534688434     steps=   96 RMS= 0.66158E-02 Markov E=    -120.558330771157     t=      562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9168 E=    -119.617327274145     steps=   86 RMS= 0.59435E-02 Markov E=    -120.558330771157     t=      562.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9169 E=    -119.467054285841     steps=  181 RMS= 0.60692E-02 Markov E=    -120.558330771157     t=      562.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9170 E=    -119.769603302553     steps=  101 RMS= 0.67904E-02 Markov E=    -120.558330771157     t=      562.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9171 E=    -120.254586282289     steps=  119 RMS= 0.50873E-02 Markov E=    -120.558330771157     t=      562.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9172 E=    -120.045307859212     steps=   66 RMS= 0.76902E-02 Markov E=    -120.558330771157     t=      562.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9173 E=    -120.289261169305     steps=  126 RMS= 0.62375E-02 Markov E=    -120.558330771157     t=      562.4
guidesymopt> initial guidesym value for identity orientation=    -19.41206971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.49158570    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.95028691     iterations=    11 aa     -2.04329       -0.539110       -0.606893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92915774     iterations=    14 aa      2.38578        0.640345       -0.678750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.95028691     iterations=    13 aa     0.449668         1.01770        0.719220    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.03966229     iterations=    12 aa    -0.252023         1.54842         1.87864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82132656     iterations=    25 aa      1.50422        0.935923        0.952864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.54551784     iterations=    11 aa      2.01296        0.599080E-01    -2.24848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88770412     iterations=     7 aa     -1.36965         1.56532       -0.146851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90941489     iterations=    21 aa     0.855984        0.877547        -2.56348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75205783     iterations=    13 aa      1.43924         1.72237        -1.64865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85346013     iterations=    14 aa      1.02051       -0.118677        0.763826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54551784     iterations=     8 aa    -0.426120        -1.63871       -0.302635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96479215     iterations=    14 aa      1.63636        -1.38731        0.328970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88770412     iterations=    15 aa      1.18751        0.677178         2.20168    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.03966229     iterations=    14 aa     0.232933        -2.12139         1.42070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62839843     iterations=    11 aa     -1.24559        0.451839         1.89493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92915774     iterations=    10 aa     0.596840         2.30388        0.318031    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.03966229     iterations=    17 aa    -0.977225         1.57209         2.44787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53285221     iterations=     7 aa     0.322192        0.301274         2.72617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.54892125     iterations=    15 aa    -0.112424        0.492840E-03    0.230777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92915774     iterations=    13 aa     0.574838       -0.813980         2.24219    
guidesymopt> BEST orientation guidesym value     -20.03966229     for aa     0.2329327666        -2.121394200         1.420702344     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2892612     RMS=    0.6237468205E-02
guidesymcheck> mean and sd:         0.5409404250        0.4804552841 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.5225807005        2.5225807005       -3.7527913293
guidesymcheck> mean and sd:         0.5314250222        0.4534041866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.0171660053        2.2622931608       -2.7067063789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9174 E=    -119.942681789226     steps=   97 RMS= 0.74989E-02 Markov E=    -120.289261169305     t=      562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9175 E=    -119.626136804597     steps=   90 RMS= 0.78674E-02 Markov E=    -120.289261169305     t=      562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9176 E=    -119.456641035406     steps=  119 RMS= 0.58068E-02 Markov E=    -120.289261169305     t=      562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9177 E=    -120.291163116828     steps=   95 RMS= 0.63524E-02 Markov E=    -120.289261169305     t=      562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9178 E=    -120.210640835846     steps=   98 RMS= 0.66700E-02 Markov E=    -120.291163116828     t=      562.7
guidesymopt> initial guidesym value for identity orientation=    -19.73378618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29698092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83584469     iterations=    16 aa     0.485373         2.11397        -2.28914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26598840     iterations=    15 aa     0.847415         2.31230       -0.823793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19147979     iterations=     9 aa     -1.88911        0.801053        0.805023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92385174     iterations=    10 aa    -0.939070E-01    0.252042E-01   -0.625054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96863459     iterations=     7 aa      1.45442        -1.10493        -1.14177    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29698092     iterations=    15 aa     0.938960        0.430157       -0.345667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03764626     iterations=    16 aa     -1.19223         1.36856        0.931810E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.29698092     iterations=    22 aa     -1.54310         2.28683        -1.55542    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.29698092     iterations=    13 aa    -0.184598         1.23187         1.96832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96863459     iterations=    16 aa     -1.42378        0.459160       -0.715259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90587762     iterations=    20 aa    -0.156767        0.120936        0.985301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19147979     iterations=    11 aa     0.250208        -1.17532       -0.589263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25681332     iterations=     9 aa     0.831235       -0.567945        0.650539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83584469     iterations=    11 aa    -0.531692        -2.23439        -2.17585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26522383     iterations=     9 aa     -1.03870        0.418218         1.15350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22340585     iterations=    12 aa      1.13773        -1.99078       -0.135697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96863459     iterations=     9 aa     -1.11376         1.23562        -1.53524    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.29702144     iterations=    10 aa      2.28191        0.414587         1.16284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17250150     iterations=    19 aa      1.52818         1.86810        0.223197E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98471158     iterations=     9 aa     0.504664        -1.13867         1.42821    
guidesymopt> BEST orientation guidesym value     -20.29702144     for aa      2.281906325        0.4145870670         1.162839312     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2106408     RMS=    0.6670007808E-02
guidesymcheck> mean and sd:         0.5089202558        0.3733275907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5303022643        0.4236457115 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.0424267084        2.7097998245       -3.5639143572
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9179 E=    -119.801829216054     steps=   87 RMS= 0.69832E-02 Markov E=    -120.210640835846     t=      562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9180 E=    -119.658515375732     steps=   59 RMS= 0.75080E-02 Markov E=    -120.210640835846     t=      562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9181 E=    -119.787307137777     steps=  139 RMS= 0.74767E-02 Markov E=    -120.210640835846     t=      562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9182 E=    -120.215264674171     steps=   64 RMS= 0.42653E-02 Markov E=    -120.210640835846     t=      563.0
guidesymopt> initial guidesym value for identity orientation=    -19.70319368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29188654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77967934     iterations=    12 aa      1.04165        0.436037E-01     1.04783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93695829     iterations=     5 aa    -0.212128       -0.826105         1.52233    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29188654     iterations=    12 aa      1.10065       -0.116815        -1.33980    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08538789     iterations=    27 aa    -0.464748       -0.549746        0.110829E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.29188654     iterations=    10 aa     0.279036        -2.37473         1.15723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83608032     iterations=    23 aa    -0.292293         1.97689        -1.10377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85482037     iterations=    14 aa     0.861857         1.70244         1.44873    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.29188654     iterations=    13 aa     0.608647        0.831729        0.556854    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.29188654     iterations=    18 aa     0.202909E-01    -2.33734         1.05519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66175318     iterations=     9 aa      2.96692       -0.469062       -0.594365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70880730     iterations=    18 aa     -2.54124        0.615424        0.145306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08538789     iterations=    19 aa      1.23002         2.09350        0.160347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04708094     iterations=    14 aa      2.32357       -0.196820        -1.01596    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.29188654     iterations=    13 aa     0.999183       -0.994578        -2.50275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22392539     iterations=    15 aa      1.25600         1.05990        -2.77052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71206505     iterations=    15 aa     -1.53426       -0.745444E-02    0.361751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89860584     iterations=    13 aa     -2.61837        -1.62312       -0.330960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08538789     iterations=    10 aa      2.32177        0.857697       -0.454168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89860584     iterations=    11 aa    -0.324165       -0.135295         3.20214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72165116     iterations=    11 aa      1.35362        -1.20429         1.42503    
guidesymopt> BEST orientation guidesym value     -20.29188654     for aa     0.2029088228E-01    -2.337338252         1.055194724     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2152647     RMS=    0.4265318121E-02
guidesymcheck> mean and sd:         0.5239701653        0.3917931265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7028809191        1.7028809191       -3.6896319822
guidesymcheck> mean and sd:         0.5103642718        0.3883653498 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6838728502        1.7968158569       -3.3714608527
      29        1.8013798903        2.6193194004       -3.6455898312
guidesymcheck> suggest replacing atom       29 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9183 E=     -119.4942100223 steps=   71 RMS= 0.67815E-02                               t=      563.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9184 E=     -118.8890388607 steps=   80 RMS= 0.69669E-02                               t=      563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9185 E=    -119.814022007972     steps=   84 RMS= 0.66047E-02 Markov E=    -120.215264674171     t=      563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9186 E=    -120.001349166188     steps=   81 RMS= 0.72212E-02 Markov E=    -120.215264674171     t=      563.2
guidesymopt> initial guidesym value for identity orientation=    -19.52699357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97568339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73004935     iterations=     5 aa     0.165552        -2.12856        -1.28619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78314435     iterations=    22 aa     0.644762E-01    0.356773       -0.739799    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15865461     iterations=     9 aa      1.09728       -0.156695        -1.45771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08124316     iterations=    14 aa    -0.624731         1.84578        -1.80835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77544782     iterations=    12 aa     0.192821        -2.93978       -0.946256E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12541992     iterations=    14 aa     -1.13547        -1.65122         3.22470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12541992     iterations=    10 aa     0.827647         1.06027        -2.21274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.51269047     iterations=    11 aa     0.174505         1.71404        -1.05419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12541992     iterations=    12 aa    -0.279981        -2.19664       -0.837332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12541992     iterations=    13 aa    -0.661551        0.812952        0.172683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55812090     iterations=    11 aa      1.57739        -1.62496       -0.927696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08124316     iterations=    11 aa     -1.41544       -0.856911        0.875137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86079549     iterations=    20 aa     -2.84273        0.542201       -0.380780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08124316     iterations=    11 aa     -1.42366       -0.836647        0.855312    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.15865461     iterations=     9 aa     -2.26825        0.342992       -0.910102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88928898     iterations=    17 aa      2.60305        0.978124E-01    0.756493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.36748393     iterations=    10 aa    -0.242072       -0.529055         2.45589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97156685     iterations=     7 aa      2.15924        -1.08857        -1.40731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93544276     iterations=    10 aa     0.760271E-01    -1.17399        0.865399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08124316     iterations=    15 aa     -1.38078        0.909814       -0.868971    
guidesymopt> BEST orientation guidesym value     -20.15865461     for aa     -2.268252173        0.3429917906       -0.9101021259     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0013492     RMS=    0.7221186612E-02
guidesymcheck> mean and sd:         0.4995965962        0.3809005574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0096695699        2.0096695699       -3.1377457600
guidesymcheck> mean and sd:         0.4945360306        0.3577595411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8014663403        2.2728030679       -3.7993239836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9187 E=    -119.576409559984     steps=   83 RMS= 0.76012E-02 Markov E=    -120.001349166188     t=      563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9188 E=    -118.906183190661     steps=   64 RMS= 0.70870E-02 Markov E=    -120.001349166188     t=      563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9189 E=    -119.444506720879     steps=   82 RMS= 0.73684E-02 Markov E=    -120.001349166188     t=      563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9190 E=    -119.209341757388     steps=   80 RMS= 0.76386E-02 Markov E=    -120.001349166188     t=      563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9191 E=    -119.889070245305     steps=  108 RMS= 0.77159E-02 Markov E=    -120.001349166188     t=      563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9192 E=    -119.188135048045     steps=  177 RMS= 0.73014E-02 Markov E=    -120.001349166188     t=      563.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9193 E=    -120.003321938754     steps=   90 RMS= 0.72633E-02 Markov E=    -120.001349166188     t=      563.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9194 E=    -120.028215255110     steps=  162 RMS= 0.77831E-02 Markov E=    -120.003321938754     t=      563.7
guidesymopt> initial guidesym value for identity orientation=    -20.06201927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49442560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29751250     iterations=     4 aa    -0.221244         2.08002        0.524568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48287238     iterations=    14 aa    -0.476761         2.02531       -0.427787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40243011     iterations=    17 aa     0.875088        0.572070       -0.154932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39957748     iterations=    14 aa    -0.295576         2.19108        -2.02264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44412454     iterations=    11 aa      1.35862        0.533913         1.79436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39957748     iterations=    17 aa    -0.986328         1.65114        -1.54309    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49442560     iterations=    13 aa     -1.85612        -2.17705        0.240011    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52898180     iterations=    11 aa      1.82592         1.25884       -0.312912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48287238     iterations=     9 aa     0.368714        -1.03413       -0.422777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49442560     iterations=     9 aa     0.188935        0.286455         1.33507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38749312     iterations=    10 aa    -0.805914         1.43932        -1.35408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29751250     iterations=     9 aa     0.636847         1.94840        0.459811E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29751250     iterations=    13 aa     0.901420         1.84563       -0.167591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48287238     iterations=    24 aa      1.15950       -0.272919         1.35841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44809243     iterations=    14 aa      1.12436        -1.93166       -0.306568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49442560     iterations=    15 aa      1.11314        -2.91252        0.499267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29751250     iterations=    15 aa    -0.511585       -0.969683       -0.297992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09329691     iterations=    10 aa     0.901842        0.657292        0.511401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49442560     iterations=    11 aa     0.325698       -0.376517E-01   -0.851051    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52898180     iterations=    11 aa      2.33980        0.193564       -0.858766    
guidesymopt> BEST orientation guidesym value     -20.52898180     for aa      1.825922873         1.258838032       -0.3129121900     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0282153     RMS=    0.7783134425E-02
guidesymcheck> mean and sd:         0.5193851367        0.3208747785 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.5396574227        1.5396574227       -3.1939580270
       6        1.7375468030        1.7375468030       -3.6945909596
guidesymcheck> suggest replacing atom        6 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9195 E=     -119.5504235348 steps=   74 RMS= 0.79144E-02                               t=      563.8
guidesymcheck> suggest replacing atom       16 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9196 E=     -119.4544109843 steps=   63 RMS= 0.73033E-02                               t=      563.8
guidesymcheck> mean and sd:         0.5017500488        0.3165453504 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.5379290302        2.0046016845       -3.6229226156
      33        1.5799808934        2.3305289701       -3.6654204611
guidesymcheck> suggest replacing atom       33 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9197 E=     -119.4335459148 steps=   59 RMS= 0.71454E-02                               t=      563.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9198 E=     -118.9736694429 steps=   66 RMS= 0.54905E-02                               t=      563.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9199 E=    -119.662942223451     steps=  120 RMS= 0.63085E-02 Markov E=    -120.028215255110     t=      564.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9200 E=    -120.560165090464     steps=  277 RMS= 0.46965E-02 Markov E=    -120.028215255110     t=      564.1
guidesymopt> initial guidesym value for identity orientation=    -19.78467248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01748939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96665669     iterations=    16 aa     -1.26328         1.05093        -2.49650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24334958     iterations=    14 aa      2.31008       -0.115882       -0.709065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12632847     iterations=     5 aa      2.26084        -1.55113       -0.711274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01748939     iterations=    11 aa    -0.761887E-01     3.48552       -0.209099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15690073     iterations=    11 aa    -0.194502         1.99303        -2.78323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91813940     iterations=    12 aa     0.405316       -0.137308       -0.540708    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.28484011     iterations=    18 aa    -0.918543       -0.771122        -2.97731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80160919     iterations=    14 aa    -0.558603E-01    -1.74388        0.249161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25148798     iterations=    14 aa    -0.518527        0.810799       -0.540416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26378209     iterations=     8 aa     -1.55045        -1.34062       -0.227873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03519823     iterations=    14 aa      1.34958        0.736817         1.06042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73091456     iterations=     7 aa      1.97103        0.780669         1.86116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13571616     iterations=    11 aa     0.629061         2.06402        0.984230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24334958     iterations=    12 aa     0.113093        -1.10765         1.94528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15690073     iterations=     8 aa    -0.605738         1.63436        -2.45253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12632847     iterations=     7 aa      1.91513         1.71004        0.242562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26378209     iterations=    16 aa     0.397894         1.04260        0.556989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20917495     iterations=    17 aa      1.13591       -0.225776        -1.81186    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.28484011     iterations=    10 aa     0.387375         2.51500       -0.794665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77995141     iterations=     8 aa     0.940062        -2.73893       -0.808862E-01
guidesymopt> BEST orientation guidesym value     -20.28484011     for aa    -0.9185428559       -0.7711224815        -2.977313956     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5601651     RMS=    0.4696480452E-02
guidesymcheck> mean and sd:         0.5400919177        0.4421034266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.4490163717        2.4490163717       -3.5506215844
guidesymcheck> mean and sd:         0.5287775716        0.3790741562 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7037363772        4.1527527489       -3.5506215844
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9201 E=    -118.574755083205     steps=   80 RMS= 0.78359E-02 Markov E=    -120.560165090464     t=      564.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9202 E=    -119.693670253221     steps=  178 RMS= 0.79406E-02 Markov E=    -120.560165090464     t=      564.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9203 E=    -120.210209265203     steps=   79 RMS= 0.66179E-02 Markov E=    -120.560165090464     t=      564.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9204 E=    -120.827906630361     steps=   95 RMS= 0.65914E-02 Markov E=    -120.560165090464     t=      564.4
guidesymopt> initial guidesym value for identity orientation=    -19.83833362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94450193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.99040864     iterations=    12 aa     0.261522        -1.85598        -2.16434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94457203     iterations=    12 aa     -1.19585       -0.789094        -2.42761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94457203     iterations=    13 aa    -0.887423       -0.946230        -2.04165    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36952834     iterations=    11 aa    -0.747507       -0.632803       -0.155352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10767960     iterations=     8 aa     0.219164E-01     2.31040         1.55731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16679461     iterations=    10 aa      2.17963        -1.19062        -1.57090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10767960     iterations=    20 aa     -1.12719       -0.503814        0.207083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19969318     iterations=     7 aa     -1.99082        -1.51557         1.09968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21659048     iterations=    12 aa     0.905140         2.41982        -1.26771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70282689     iterations=     7 aa     -1.60231        -1.76212         2.04346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94450193     iterations=    17 aa     0.253943       -0.128985        -2.07012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97262848     iterations=     7 aa     0.549752        -3.10578       -0.935388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94457203     iterations=     8 aa     -1.08701         1.79166        0.180249    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90940885     iterations=     8 aa    -0.196349       -0.443485         1.29751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19969318     iterations=     9 aa     0.342077         2.57282        -1.22091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73340828     iterations=     8 aa      1.33320        0.766484        -1.42475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95843581     iterations=    23 aa      1.51738        -1.04155         1.06512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23338065     iterations=    11 aa     -1.30043       -0.241867         1.71630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08419531     iterations=    11 aa    -0.788547       -0.985345       -0.820650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94450193     iterations=     8 aa    -0.468359E-01    0.294689         2.30216    
guidesymopt> BEST orientation guidesym value     -20.36952834     for aa    -0.7475065973       -0.6328033304       -0.1553524483     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8279066     RMS=    0.6591410510E-02
guidesymcheck> mean and sd:         0.5129869780        0.3673837575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7989653259        1.7989653259       -3.5897514653
guidesymcheck> mean and sd:         0.5234013844        0.3807204242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7983138934        2.4253188557       -3.7682607492
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9205 E=    -119.547248865908     steps=   90 RMS= 0.72731E-02 Markov E=    -120.827906630361     t=      564.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9206 E=    -118.602114352290     steps=   91 RMS= 0.60189E-02 Markov E=    -120.827906630361     t=      564.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9207 E=    -120.183344288965     steps=   65 RMS= 0.55667E-02 Markov E=    -120.827906630361     t=      564.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9208 E=    -120.854545661938     steps=  174 RMS= 0.46784E-02 Markov E=    -120.827906630361     t=      564.7
guidesymopt> initial guidesym value for identity orientation=    -19.58804358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17891571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05896520     iterations=     8 aa      1.77392        -1.36943        0.162714    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17891571     iterations=     6 aa     -1.09730        0.200010        -1.58343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84811852     iterations=    17 aa     -2.77656        -1.02195        0.724191E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72398327     iterations=     9 aa     0.220063         1.14978         1.43454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05896520     iterations=    19 aa     -1.05484        -2.33700        -1.15690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84204746     iterations=     6 aa     -1.88044       -0.112535E-01     2.02689    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.17891571     iterations=    11 aa      2.26193       -0.836357        -1.12465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77933741     iterations=    11 aa      2.55176        0.422294         1.26058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70936500     iterations=    12 aa     0.951479        -1.49443         1.15989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84204746     iterations=    25 aa    -0.461531        -1.67919       -0.788612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74229275     iterations=     7 aa      1.93090        -2.15863        0.113250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68922388     iterations=    13 aa     -1.13835         1.14671         2.43176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96277500     iterations=    14 aa      1.77004         2.18708        -1.51735    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75389395     iterations=     8 aa      1.56076        0.550893       -0.729986E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61361280     iterations=    10 aa      1.64435         1.78071         1.35631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74229275     iterations=    11 aa     0.396277E-01    0.266624        -1.12917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68792701     iterations=    11 aa     0.533126       -0.164480       -0.203049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75389395     iterations=     9 aa     -1.04466        -1.11234        0.691029    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94224824     iterations=     9 aa      1.43655       -0.120580       -0.879230E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78198526     iterations=    10 aa     -1.05688        0.633293         2.94586    
guidesymopt> BEST orientation guidesym value     -20.17891571     for aa      2.261925656       -0.8363565441        -1.124652964     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8545457     RMS=    0.4678365358E-02
guidesymcheck> mean and sd:         0.5195162010        0.3531456127 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5160678272        0.3519400512 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9209 E=    -119.933869433894     steps=   81 RMS= 0.62286E-02 Markov E=    -120.854545661938     t=      564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9210 E=    -119.856565799653     steps=  132 RMS= 0.56835E-02 Markov E=    -120.854545661938     t=      564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9211 E=    -120.852896062052     steps=   70 RMS= 0.63083E-02 Markov E=    -120.854545661938     t=      564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9212 E=    -119.579155102474     steps=   83 RMS= 0.61738E-02 Markov E=    -120.852896062052     t=      564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9213 E=    -120.911015095853     steps=  230 RMS= 0.67495E-02 Markov E=    -120.852896062052     t=      565.1
guidesymopt> initial guidesym value for identity orientation=    -19.77166722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09207681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12843024     iterations=     7 aa      1.26990       -0.152829         1.17949    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29403053     iterations=    11 aa     0.587735        -2.08206       -0.597878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14970275     iterations=     9 aa     -2.56319       -0.488555         1.19190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98093211     iterations=     9 aa      3.05683        0.429928        0.494107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04212392     iterations=    11 aa     -1.14550        -1.03667        0.485237    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29403053     iterations=    21 aa      2.09189       -0.569295        0.619499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07809532     iterations=    10 aa      1.51125        0.201841        0.195677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98233513     iterations=    14 aa     -1.32923         1.13293         1.62862    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.32761356     iterations=    14 aa    -0.130937        -1.18076         1.49993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18100124     iterations=    18 aa     0.549491        -2.30810       -0.727791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97328848     iterations=     9 aa     -1.33263        0.769796E-01   -0.260855    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.32761356     iterations=    10 aa      1.69698         1.19788       -0.900281E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15481656     iterations=     9 aa      1.84969        -1.91275        -1.07334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10665381     iterations=    11 aa    -0.848248        0.399441       -0.102313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84678574     iterations=    13 aa     -2.84824       -0.942071        0.608916E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97328848     iterations=    17 aa    -0.829839        -1.24223         1.47484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18100124     iterations=     9 aa      2.21413         1.30534         1.11205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97328848     iterations=    15 aa    -0.979516         1.17626        -1.61267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03701114     iterations=    14 aa      2.68210        -1.43950       -0.111108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09424074     iterations=     7 aa     0.650992         2.54672       -0.700907    
guidesymopt> BEST orientation guidesym value     -20.32761356     for aa    -0.1309372195        -1.180763671         1.499934109     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9110151     RMS=    0.6749506157E-02
guidesymcheck> mean and sd:         0.5158385785        0.3457913539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5091488581        0.3182015776 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9214 E=    -118.880352906642     steps=  125 RMS= 0.68806E-02 Markov E=    -120.911015095853     t=      565.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9215 E=    -119.657102951257     steps=   87 RMS= 0.73063E-02 Markov E=    -120.911015095853     t=      565.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9216 E=    -120.290188056731     steps=  100 RMS= 0.49123E-02 Markov E=    -120.911015095853     t=      565.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9217 E=    -120.694702899313     steps=   92 RMS= 0.72042E-02 Markov E=    -120.911015095853     t=      565.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9218 E=    -120.913773879392     steps=   72 RMS= 0.62841E-02 Markov E=    -120.911015095853     t=      565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9219 E=    -120.912961766510     steps=   87 RMS= 0.56175E-02 Markov E=    -120.913773879392     t=      565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9220 E=    -120.480218375691     steps=   80 RMS= 0.73477E-02 Markov E=    -120.912961766510     t=      565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9221 E=    -120.915484445527     steps=   50 RMS= 0.63994E-02 Markov E=    -120.912961766510     t=      565.5
guidesymopt> initial guidesym value for identity orientation=    -19.92638471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06320874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30681997     iterations=    11 aa    -0.382912        -2.64390        0.752211    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37212195     iterations=    10 aa     0.987776        0.611629         2.52231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90581297     iterations=     7 aa     0.444015       -0.430608       -0.763280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02311264     iterations=     7 aa    -0.757991        0.853271         1.18805    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37212195     iterations=    12 aa     0.730717       -0.448881        0.498091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27750536     iterations=    15 aa     -1.07095        -1.18779        -2.77122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17785952     iterations=    11 aa    -0.642264        0.684736       -0.765601    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47858632     iterations=     9 aa    -0.278020         1.01802         1.98216    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54407469     iterations=    14 aa    -0.374407        -1.07318         1.04491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10164755     iterations=     8 aa    -0.905566        0.329094        -1.46334    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54407469     iterations=    16 aa     0.202816        -1.27841         1.90307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04897307     iterations=    11 aa    -0.281283        -1.44405       -0.742379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17785952     iterations=     9 aa    -0.164115         1.06638        -1.86211    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54407469     iterations=    11 aa     -1.05079       -0.323652       -0.636480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17785952     iterations=     8 aa      1.83235        -1.28346       -0.225200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10164755     iterations=    10 aa    -0.579805       -0.686363        0.806116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10944657     iterations=     9 aa      2.14895         2.11063        0.118076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07488503     iterations=    20 aa     -1.32931        -1.09321         1.03296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04897307     iterations=    10 aa      1.83097       -0.143966E-01     2.03592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84304248     iterations=     5 aa    -0.381027E-01     1.49352         1.79595    
guidesymopt> BEST orientation guidesym value     -20.54407469     for aa     0.2028162445        -1.278411228         1.903071695     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9154844     RMS=    0.6399447023E-02
guidesymcheck> mean and sd:         0.4428890801        0.3190451396 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4380563380        0.3199675376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4497052953        1.7090426666       -3.8132497634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9222 E=    -120.987551364103     steps=   84 RMS= 0.66535E-02 Markov E=    -120.915484445527     t=      565.6
guidesymopt> initial guidesym value for identity orientation=    -19.76608587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33860510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51483920     iterations=    11 aa     -2.27963        -1.44109         1.18052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87132279     iterations=    18 aa     -1.55410       -0.489255        0.407907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33860510     iterations=     8 aa     0.906901        0.245555       -0.976250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33860510     iterations=    10 aa     -1.32790        -1.81288        0.160858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37736774     iterations=    14 aa      1.79284        -1.89201        -1.54451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75356276     iterations=    10 aa      1.75415        -1.74270       -0.952785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71504636     iterations=    12 aa      1.76406       -0.317260         2.67996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37736774     iterations=    13 aa      1.75579         1.09342       -0.113474    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51483920     iterations=     6 aa    -0.814727         2.19230       -0.458939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89759965     iterations=     7 aa      2.94379       -0.456195        0.481893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89759965     iterations=    10 aa     0.201130        0.322695        -1.53184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84654763     iterations=    11 aa     0.384315         1.41310       -0.559588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75356276     iterations=     6 aa    -0.259442         1.29657        -2.81354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14412530     iterations=     8 aa     0.806806E-01     1.19907        -2.23801    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51483920     iterations=     8 aa     0.422105       -0.747880       -0.548694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98709457     iterations=    13 aa     -2.09346        0.175787         1.66730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85147054     iterations=     7 aa      1.72095       -0.753454        -1.42721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33860510     iterations=     9 aa     0.963444       -0.984580        -2.85388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17750365     iterations=     8 aa      1.76149         1.91118         1.67277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17750365     iterations=    11 aa     -1.70427        -2.02074        -1.70317    
guidesymopt> BEST orientation guidesym value     -20.51483920     for aa     0.4221048874       -0.7478803046       -0.5486944543     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9875514     RMS=    0.6653501403E-02
guidesymcheck> mean and sd:         0.4964627068        0.3868731352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6671235517        1.6671235517       -3.5052793491
guidesymcheck> mean and sd:         0.4966742998        0.3887354567 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9223 E=    -120.822810995953     steps=   83 RMS= 0.69180E-02 Markov E=    -120.987551364103     t=      565.7
guidesymopt> initial guidesym value for identity orientation=    -19.86197175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38328731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98590643     iterations=     7 aa    -0.682406        0.719229       -0.751711    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38047403     iterations=    10 aa    -0.821781       -0.475055       -0.928102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98590643     iterations=    14 aa     -1.00240       -0.187387         1.07826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90306164     iterations=    11 aa      1.11179         1.23589        0.379987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35289217     iterations=    10 aa    -0.792963         1.19879         1.74110    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38047403     iterations=    11 aa     0.773825E-01   -0.967850         1.15940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01121048     iterations=     9 aa     -2.35969        -2.26084       -0.115459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80023127     iterations=     9 aa    -0.192049E-01    -1.24434        0.641105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04068426     iterations=    15 aa      1.18918        -2.69827        -1.26794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01121048     iterations=    13 aa     -3.20459       -0.735937        0.869725E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94579496     iterations=     7 aa      1.03124        -2.00608        -1.63103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90306164     iterations=    11 aa     -1.36771         1.90099         2.16504    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67400584     iterations=     9 aa     0.814710        0.708053         2.72051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94579496     iterations=    15 aa     0.647592        -2.32847        -1.82064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95309268     iterations=    13 aa     0.173424        0.344834        -1.29657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38047403     iterations=    13 aa      2.51778       -0.326582        -1.13891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26835129     iterations=    21 aa      2.11335        0.349712E-01    0.862844    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67400584     iterations=    15 aa     -2.45012        0.311358        0.560394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92845713     iterations=    11 aa      1.14555        0.503782        0.935878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90306164     iterations=    14 aa      1.73322       -0.433226E-01   -0.923397    
guidesymopt> BEST orientation guidesym value     -20.67400584     for aa     0.8147103231        0.7080534093         2.720511471     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8228110     RMS=    0.6917985378E-02
guidesymcheck> mean and sd:         0.4597066590        0.3915850312 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6803337447        1.6803337447       -3.3502611564
      29        1.7871841060        1.7871841060       -3.4405131014
guidesymcheck> suggest replacing atom       29 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9224 E=     -119.6177832554 steps=   76 RMS= 0.67981E-02                               t=      565.8
guidesymcheck> suggest replacing atom       57 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9225 E=     -120.5876925088 steps=  114 RMS= 0.72724E-02                               t=      565.8
guidesymcheck> mean and sd:         0.4761305542        0.4040595556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9089310731        3.1941823622       -3.2056190423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9226 E=    -119.947278759844     steps=  103 RMS= 0.63549E-02 Markov E=    -120.822810995953     t=      565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9227 E=    -120.804922058736     steps=   69 RMS= 0.54784E-02 Markov E=    -120.822810995953     t=      565.9
guidesymopt> initial guidesym value for identity orientation=    -19.98355857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40921271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40921271     iterations=     6 aa     -1.08874         1.07963         2.59360    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40921271     iterations=     6 aa     0.764700        0.743813       -0.167586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02637287     iterations=     8 aa     -2.13516       -0.344555E-01     1.80043    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96779244     iterations=    13 aa     0.923567        -2.13055       -0.953484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96779244     iterations=     8 aa     0.412378         2.87373         1.55239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93985966     iterations=    25 aa      1.29625        0.490330        -2.23555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99902235     iterations=     9 aa    -0.146802        -1.95575        -2.33934    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55855588     iterations=    14 aa     -2.31453        0.791047        0.395577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08387101     iterations=    14 aa      3.04160       -0.800679       -0.219005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04475234     iterations=    11 aa      1.28930        0.929244        -1.45939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00010198     iterations=    10 aa     -1.48577         1.36822        -1.94016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08387101     iterations=    15 aa    -0.174971       -0.363125E-01    -2.37435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18355165     iterations=     8 aa      1.81072         1.77924         1.60471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90931591     iterations=     8 aa      2.27871        0.656011         1.77687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08387101     iterations=    19 aa    -0.168291        -3.27554       -0.286286E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07231557     iterations=    13 aa      1.64993         1.64262        0.338731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21494294     iterations=    12 aa      1.50900         1.67133       -0.186681    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55855588     iterations=    10 aa      3.10320         1.07471        -1.12416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85860694     iterations=     9 aa      2.49642         1.67779        0.570676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96779244     iterations=    16 aa    -0.207985        -2.58456        -1.37002    
guidesymopt> BEST orientation guidesym value     -20.55855588     for aa     -2.314527184        0.7910471010        0.3955768641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8049221     RMS=    0.5478444738E-02
guidesymcheck> mean and sd:         0.4885506044        0.4310341193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9733140079        1.9733140079       -3.1188718122
guidesymcheck> mean and sd:         0.4868091915        0.4558578335 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9228 E=    -120.572933451358     steps=  147 RMS= 0.67041E-02 Markov E=    -120.804922058736     t=      566.0
guidesymopt> initial guidesym value for identity orientation=    -20.03598289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08696864    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56420953     iterations=     8 aa    -0.818742       -0.577247       -0.341731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22795034     iterations=     9 aa    -0.113831         1.10033        -2.03264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34729803     iterations=    10 aa    -0.311370        -1.45333       -0.562102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34286809     iterations=    12 aa     0.585639        0.305687       -0.546027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34729803     iterations=     9 aa    -0.771493E-01     1.68015       -0.133732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34286809     iterations=    10 aa     0.670602        0.142888        -1.06751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01959374     iterations=     9 aa    -0.139730        0.840618E-01     2.72717    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56420953     iterations=     7 aa    -0.667015       -0.740443        0.673785E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54839421     iterations=    13 aa     0.563475         1.10753       -0.798380E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54541621     iterations=    11 aa     -1.58706         1.50239       -0.254967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34286809     iterations=     8 aa     -2.39984         1.51534       -0.931356    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58018185     iterations=    11 aa      1.15584        0.353161        -1.18575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26330515     iterations=    11 aa      1.35063         2.25149        -1.92991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38614139     iterations=    10 aa     0.594929        0.154103E-01     1.60953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26330515     iterations=    12 aa     0.706975        -1.13310       -0.977465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50417333     iterations=    11 aa     0.469656         1.21102        -2.16160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50417333     iterations=    11 aa      1.43069        -1.56252       -0.121369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54839421     iterations=    16 aa    -0.829811E-01     1.28473        0.845329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54541621     iterations=    13 aa     0.972927       -0.169288        0.665300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54541621     iterations=    14 aa     0.785852       -0.566517       -0.166708    
guidesymopt> BEST orientation guidesym value     -20.58018185     for aa      1.155836043        0.3531607028        -1.185746558     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5729335     RMS=    0.6704117681E-02
guidesymcheck> mean and sd:         0.4849251561        0.3701259096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0193237277        2.0193237277       -3.2345290645
guidesymcheck> mean and sd:         0.4807111177        0.3828647534 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.6949983801        2.4453073725       -3.7423031160
      63        1.6989740458        2.0396647238       -2.4196415469
guidesymcheck> suggest replacing atom       63 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9229 E=     -120.0719023483 steps=   46 RMS= 0.73373E-02                               t=      566.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9230 E=     -119.4896313969 steps=   68 RMS= 0.77705E-02                               t=      566.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9231 E=    -118.190746161181     steps=  115 RMS= 0.67239E-02 Markov E=    -120.572933451358     t=      566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9232 E=    -120.104901667003     steps=   88 RMS= 0.70942E-02 Markov E=    -120.572933451358     t=      566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9233 E=    -120.393553215423     steps=   83 RMS= 0.72979E-02 Markov E=    -120.572933451358     t=      566.3
guidesymopt> initial guidesym value for identity orientation=    -20.02610842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57855759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10999219     iterations=    17 aa      1.02110         1.34463         2.21066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35979402     iterations=    11 aa     0.836790         1.42272       -0.951242    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30967499     iterations=    24 aa    -0.624959        -2.72963        -1.33238    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67776545     iterations=     8 aa      2.05907         1.09957       -0.385951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14798006     iterations=     8 aa      2.24807       -0.525843       -0.635535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54261860     iterations=    18 aa     0.247349         2.20428        0.426388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57855759     iterations=     7 aa     0.745803       -0.308205        0.631401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59888583     iterations=    10 aa     -1.16174        0.283481        -1.73581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24343232     iterations=     6 aa    -0.308123       -0.750001E-01   -0.468953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18135993     iterations=    11 aa      1.28497        0.762662        0.860163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63080516     iterations=    19 aa    -0.665435         1.21998         1.92545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07562387     iterations=     9 aa    -0.270655E-01     2.31693         1.72551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15531278     iterations=     6 aa      2.01414       -0.642048E-01    0.988969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30967499     iterations=     8 aa      1.19053         2.42604         1.26552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66456507     iterations=     8 aa     -1.14899        -1.31988       -0.560409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13994897     iterations=     9 aa     -3.06458        0.799107       -0.573470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22406331     iterations=    10 aa    -0.496224        0.299898        0.107901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53333599     iterations=    10 aa     0.403408       -0.827848        -1.02504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53333599     iterations=    17 aa    -0.908686        -1.10956        -3.03421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30967499     iterations=     7 aa    -0.352278        -1.31231         2.85242    
guidesymopt> BEST orientation guidesym value     -20.67776545     for aa      2.059065881         1.099566699       -0.3859509907     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3935532     RMS=    0.7297945868E-02
guidesymcheck> mean and sd:         0.5218030083        0.3829604643 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4890554746        0.3489374161 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9234 E=    -119.348758352975     steps=  135 RMS= 0.77146E-02 Markov E=    -120.393553215423     t=      566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9235 E=    -119.484551543377     steps=  127 RMS= 0.72641E-02 Markov E=    -120.393553215423     t=      566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9236 E=    -119.535660448481     steps=   73 RMS= 0.65288E-02 Markov E=    -120.393553215423     t=      566.5
guidesymopt> initial guidesym value for identity orientation=    -20.27732575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77320485    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26797233     iterations=    14 aa     -2.46525       -0.147986        0.101369    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90314268     iterations=    12 aa     0.866027         2.11670        0.309715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89228871     iterations=    10 aa     -1.22586         1.20140         1.78881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85192035     iterations=    11 aa     -1.07740       -0.791706         2.40138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32889157     iterations=     9 aa    -0.675176E-02    0.102576        0.883091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21824248     iterations=     5 aa    -0.376712        0.357478        -1.54039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57103416     iterations=     8 aa      2.00247         1.36885        0.869033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77320485     iterations=    14 aa     -2.39658        0.406070        0.536697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44581058     iterations=    12 aa    -0.320354        0.224891        -2.12282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27337706     iterations=    13 aa     0.147246        -1.52199       -0.388865    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90314268     iterations=    12 aa      2.48522       -0.389797        -1.01518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74797783     iterations=    12 aa    -0.358609         2.19437       -0.756262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87996520     iterations=    18 aa     -1.16574         1.07310         2.43018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57103416     iterations=    15 aa      2.07078         1.21090        0.805210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62174374     iterations=     8 aa     -2.05700       -0.433952        -2.10377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62174374     iterations=    12 aa      1.47409       -0.948131         1.39380    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90314268     iterations=    10 aa    -0.582015       -0.651965       -0.863409E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89228871     iterations=     8 aa     0.112737        -1.74558        0.583080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85337533     iterations=    19 aa      2.45310        0.118604        -1.04157    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90314268     iterations=    13 aa     -1.05987        0.509803        -2.45006    
guidesymopt> BEST orientation guidesym value     -20.90314268     for aa     -1.059866893        0.5098033446        -2.450059704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5356604     RMS=    0.6528824034E-02
guidesymcheck> mean and sd:         0.4723843994        0.3081580632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5215073349        1.5215073349       -3.7668913364
guidesymcheck> mean and sd:         0.4926670669        0.3239504583 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9237 E=    -119.231515286043     steps=   94 RMS= 0.71583E-02 Markov E=    -119.535660448481     t=      566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9238 E=    -119.109810273825     steps=   85 RMS= 0.79819E-02 Markov E=    -119.535660448481     t=      566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9239 E=    -120.680875751561     steps=   83 RMS= 0.71049E-02 Markov E=    -119.535660448481     t=      566.7
guidesymopt> initial guidesym value for identity orientation=    -20.10788083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47950137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27494004     iterations=    10 aa    -0.444485         2.20916        0.803430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23460276     iterations=     8 aa      1.93057        -1.38852       -0.169538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43716390     iterations=    10 aa      1.14858        0.968636        0.246301    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74487714     iterations=    13 aa    -0.300666        -2.29797        0.621204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35288781     iterations=     9 aa      1.16624       -0.410370       -0.378044    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74487714     iterations=    20 aa      2.67831        -1.40649         1.42412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95361877     iterations=     9 aa     -2.10013       -0.116685         1.84221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20196000     iterations=    10 aa      1.13764       -0.541361         2.18480    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74487714     iterations=    20 aa      1.06435       -0.681711        -2.58363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47950137     iterations=    13 aa     -2.37492       -0.352441       -0.255792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50970098     iterations=     8 aa    -0.998219       -0.233226       -0.952054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12414262     iterations=    15 aa      2.57542        -1.45864       -0.295758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35288781     iterations=    10 aa      1.09848       -0.606847       -0.666457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09827087     iterations=    12 aa      1.56745        -1.38589        -1.20598    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74487714     iterations=     8 aa     0.845133        0.383038       -0.796029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52974569     iterations=     6 aa     -1.66482        -2.04285        -1.36131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23460276     iterations=    10 aa     0.905285         2.87494         1.20940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05768897     iterations=     6 aa     0.956023        -2.66757        0.229051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25030697     iterations=    13 aa    -0.527253        -2.27857         1.47153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07063807     iterations=     7 aa     0.661738        -1.73835       -0.617799    
guidesymopt> BEST orientation guidesym value     -20.74487714     for aa    -0.3006663688        -2.297965913        0.6212038817     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6808758     RMS=    0.7104866854E-02
guidesymcheck> mean and sd:         0.5029554040        0.3684810940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8170665294        1.8170665294       -3.1182245364
guidesymcheck> mean and sd:         0.5031273464        0.3518969988 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6314744961        1.9093581887       -3.2531679779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9240 E=    -119.748982223387     steps=  125 RMS= 0.61088E-02 Markov E=    -120.680875751561     t=      566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9241 E=    -120.049648488469     steps=   85 RMS= 0.70905E-02 Markov E=    -120.680875751561     t=      566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9242 E=    -119.497763980210     steps=  145 RMS= 0.79570E-02 Markov E=    -120.680875751561     t=      566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9243 E=    -120.075759282539     steps=   70 RMS= 0.48826E-02 Markov E=    -120.680875751561     t=      566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9244 E=    -120.744845848229     steps=   99 RMS= 0.53989E-02 Markov E=    -120.680875751561     t=      567.0
guidesymopt> initial guidesym value for identity orientation=    -19.90878018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89069061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29114181     iterations=     9 aa    -0.112855E-01    -1.12767         2.09900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90950438     iterations=     9 aa    -0.198763        0.317429        -2.93020    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89069061     iterations=    14 aa     0.663752        0.631989       -0.326209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34014115     iterations=    12 aa    -0.580544         2.37948         1.01212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03530726     iterations=    15 aa    -0.334148        0.462203       -0.742913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18437735     iterations=    15 aa    -0.619080E-01    -1.78094        -2.55635    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89069061     iterations=    15 aa      1.11445       -0.299680        -2.19200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95435429     iterations=     9 aa      1.82708         1.51750         1.74125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72985900     iterations=    12 aa    -0.461715         1.82360       -0.247232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97500984     iterations=     7 aa     -2.31272        -1.74319       -0.806888E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25448906     iterations=    14 aa      1.51008         1.11816        -1.50052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03530726     iterations=    15 aa     -2.18685        -2.24662       -0.876828    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89069061     iterations=    14 aa     0.638151        -2.32981        0.929478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88402323     iterations=    21 aa     -1.90840       -0.194457        0.971678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25448906     iterations=    10 aa      1.06132        -1.19455         1.02046    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89069061     iterations=    12 aa    -0.637801        -2.16453        0.377328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23598962     iterations=    12 aa    -0.276209        0.915597       -0.863759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23598962     iterations=    16 aa     -1.06845       -0.218735         1.85836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90527078     iterations=     8 aa      1.88385       -0.240009       -0.463254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80418367     iterations=     8 aa      1.78026         1.11174        -2.13276    
guidesymopt> BEST orientation guidesym value     -20.89069061     for aa    -0.6378013794        -2.164529862        0.3773281013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7448458     RMS=    0.5398866322E-02
guidesymcheck> mean and sd:         0.4738362290        0.3697575118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4678721638        0.3652054061 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9245 E=    -120.746474265220     steps=   74 RMS= 0.63813E-02 Markov E=    -120.744845848229     t=      567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9246 E=    -120.724965843268     steps=   71 RMS= 0.57962E-02 Markov E=    -120.746474265220     t=      567.1
guidesymopt> initial guidesym value for identity orientation=    -20.29778933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87678183    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87678183     iterations=    18 aa    -0.472143         1.08871         2.41956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44354593     iterations=     7 aa    -0.367519         2.23146       -0.814532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26237131     iterations=    11 aa    -0.619776       -0.638337       -0.554207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88462799     iterations=    10 aa      1.72204        0.617596E-02     1.43107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18226082     iterations=    24 aa     0.750105        -1.59469        -1.83668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15123820     iterations=    12 aa     0.409439       -0.843755        0.833080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33655287     iterations=    14 aa      2.26497       -0.492826E-01   -0.472137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05459344     iterations=    10 aa     0.136781        0.867829        -2.91398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15123820     iterations=    11 aa      2.80989        0.540297E-01    -1.37213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33245469     iterations=     5 aa    -0.925246        -2.78007        0.189818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78226098     iterations=    11 aa     0.657753        0.637812       -0.207110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03981219     iterations=    13 aa    -0.194361         1.19583       -0.231610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33245469     iterations=     7 aa     0.835375E-01    0.241152         1.09024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24486526     iterations=    11 aa     -1.93089       -0.455437         1.17244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40506661     iterations=    13 aa     0.590722         2.14278        0.752036    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87678183     iterations=    16 aa    -0.414187E-01    -2.43593        0.905099    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92689263     iterations=    11 aa     -1.00459        0.431880         1.69590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33655287     iterations=     8 aa    -0.330740         2.59058         1.23897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90859355     iterations=    13 aa     0.783345         2.01707        -2.32398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98198026     iterations=    16 aa      1.43750        0.260129        -2.27162    
guidesymopt> BEST orientation guidesym value     -20.87678183     for aa     0.7306603529        0.5047547038       -0.9790066519E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7249658     RMS=    0.5796211309E-02
guidesymcheck> mean and sd:         0.4697185443        0.3783319940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6670220596        1.6670220596       -3.5854609076
guidesymcheck> mean and sd:         0.4436553684        0.3342218794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5642280148        3.1284560296       -3.4518461113
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9247 E=    -119.189493448389     steps=   88 RMS= 0.54339E-02 Markov E=    -120.724965843268     t=      567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9248 E=    -120.538245349609     steps=   94 RMS= 0.70777E-02 Markov E=    -120.724965843268     t=      567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9249 E=    -119.788620157254     steps=  127 RMS= 0.73603E-02 Markov E=    -120.724965843268     t=      567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9250 E=    -119.051377618016     steps=   70 RMS= 0.68566E-02 Markov E=    -120.724965843268     t=      567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9251 E=    -119.938855263571     steps=   90 RMS= 0.62325E-02 Markov E=    -120.724965843268     t=      567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9252 E=    -118.798148364473     steps=   54 RMS= 0.77913E-02 Markov E=    -120.724965843268     t=      567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9253 E=    -119.942187987868     steps=   76 RMS= 0.56734E-02 Markov E=    -120.724965843268     t=      567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9254 E=    -119.871718150141     steps=  178 RMS= 0.75734E-02 Markov E=    -120.724965843268     t=      567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9255 E=    -119.401271194084     steps=   74 RMS= 0.71665E-02 Markov E=    -120.724965843268     t=      567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9256 E=    -120.112799036597     steps=   90 RMS= 0.51041E-02 Markov E=    -120.724965843268     t=      567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9257 E=    -119.951725277740     steps=   63 RMS= 0.70742E-02 Markov E=    -120.724965843268     t=      567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9258 E=    -120.843075839869     steps=   82 RMS= 0.60208E-02 Markov E=    -120.724965843268     t=      567.8
guidesymopt> initial guidesym value for identity orientation=    -20.14717512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60433174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40544904     iterations=     7 aa    -0.878788       -0.455460       -0.295836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40544904     iterations=    17 aa    -0.339705       -0.986178         1.09594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12875399     iterations=     9 aa      1.06239       -0.662116        -1.15232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25323576     iterations=    14 aa     0.251388E-02   -0.802104E-01    -1.07820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13472770     iterations=    20 aa     -1.53902        0.686949       -0.619382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13472770     iterations=    12 aa    -0.408634         2.08273        -1.92289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90406615     iterations=    14 aa      1.39058         1.93851        -1.99141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52073796     iterations=     8 aa     -2.37472        0.432915       -0.855975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81538646     iterations=     8 aa     0.795359         2.19534         1.64856    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60433174     iterations=    16 aa      1.91540         1.91295         1.51901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46430857     iterations=    13 aa     -1.47604        -1.75199       -0.116316    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60433174     iterations=    11 aa      2.26979        0.753182         1.17682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12875399     iterations=    16 aa     0.776675         1.04647         1.45139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40544904     iterations=    11 aa     0.246617        -1.18811         2.04899    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60433174     iterations=    10 aa    -0.735978        0.711099       -0.372675E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40544904     iterations=    14 aa     -1.72915         2.19171         1.49887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86006097     iterations=     9 aa      1.42643        0.461550        -1.60857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40544904     iterations=    12 aa     -1.01431       -0.145338       -0.909714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87134110     iterations=    20 aa    -0.917132        -1.22695        -1.15245    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60433174     iterations=    19 aa    -0.380652        0.985768       -0.826188    
guidesymopt> BEST orientation guidesym value     -20.60433174     for aa      1.915400562         1.912945314         1.519008775     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8430758     RMS=    0.6020777382E-02
guidesymcheck> mean and sd:         0.5048771611        0.3813347217 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4877919245        0.3682992157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6136466038        1.7189300006       -3.7331783805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9259 E=    -120.462607231535     steps=   76 RMS= 0.75937E-02 Markov E=    -120.843075839869     t=      567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9260 E=    -120.843778747493     steps=   72 RMS= 0.66214E-02 Markov E=    -120.843075839869     t=      567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9261 E=    -120.843352563859     steps=   51 RMS= 0.59711E-02 Markov E=    -120.843778747493     t=      567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9262 E=    -119.674718715415     steps=  124 RMS= 0.78753E-02 Markov E=    -120.843352563859     t=      568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9263 E=    -120.373593880370     steps=   63 RMS= 0.75723E-02 Markov E=    -120.843352563859     t=      568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9264 E=    -120.843598448622     steps=   58 RMS= 0.66656E-02 Markov E=    -120.843352563859     t=      568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9265 E=    -120.646998500716     steps=  128 RMS= 0.68565E-02 Markov E=    -120.843598448622     t=      568.2
guidesymopt> initial guidesym value for identity orientation=    -19.92996655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00583583    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14487979     iterations=     9 aa      2.62627         1.71402       -0.798167    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23397435     iterations=     8 aa      1.41364        -1.85186         1.54420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10678151     iterations=    19 aa     -1.09810        -1.32337        0.564899    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42405468     iterations=    15 aa      1.04341         1.99259        0.280191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20203030     iterations=    17 aa     0.382300         1.55660       -0.195574    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42257501     iterations=    15 aa    -0.264476         1.46646        0.831023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40260276     iterations=    10 aa     0.978682        0.265909E-01     1.74948    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56646403     iterations=     7 aa     -1.08724       -0.245866        -1.37717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10588296     iterations=    12 aa     0.874634         2.21361        -1.67990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16978241     iterations=    10 aa      1.69933        0.729593        -1.02785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18908512     iterations=    16 aa    -0.677375E-02     2.29449        -2.30705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40260276     iterations=    17 aa     -2.51653       -0.668243         1.08325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09564538     iterations=     8 aa    -0.313472        0.367344        0.352314E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31220341     iterations=     8 aa      2.12153       -0.315486       -0.970027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50578371     iterations=     9 aa     0.767377        0.930285        -2.32147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18908512     iterations=     8 aa    -0.533056         1.97733        -2.03171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40260276     iterations=    11 aa    -0.406740         2.30923       -0.493318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00583583     iterations=     8 aa    -0.680772E-01    0.868460E-01    -2.44147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14487979     iterations=    10 aa     -2.68219       -0.994307        0.679079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00583583     iterations=    11 aa      2.94235       -0.879325       -0.742980E-01
guidesymopt> BEST orientation guidesym value     -20.56646403     for aa     -1.087239927       -0.2458662039        -1.377171693     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6469985     RMS=    0.6856476799E-02
guidesymcheck> mean and sd:         0.5249017360        0.4008443296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.2478807514        2.2478807514       -3.2621529112
guidesymcheck> mean and sd:         0.5328362283        0.4009216209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.1897630237        3.1706186805       -3.5556117253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9266 E=    -120.647313873947     steps=   72 RMS= 0.71558E-02 Markov E=    -120.646998500716     t=      568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9267 E=    -120.078437057168     steps=   82 RMS= 0.69102E-02 Markov E=    -120.647313873947     t=      568.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9268 E=    -119.154615602778     steps=   99 RMS= 0.74581E-02 Markov E=    -120.647313873947     t=      568.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9269 E=    -120.324849595343     steps=   88 RMS= 0.65095E-02 Markov E=    -120.647313873947     t=      568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9270 E=    -119.945222696608     steps=   63 RMS= 0.77337E-02 Markov E=    -120.647313873947     t=      568.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9271 E=    -120.646294371577     steps=  105 RMS= 0.75902E-02 Markov E=    -120.647313873947     t=      568.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9272 E=    -119.830872896821     steps=   96 RMS= 0.42736E-02 Markov E=    -120.646294371577     t=      568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9273 E=    -120.646805767937     steps=   52 RMS= 0.69494E-02 Markov E=    -120.646294371577     t=      568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9274 E=    -120.621165960926     steps=   71 RMS= 0.57504E-02 Markov E=    -120.646805767937     t=      568.6
guidesymopt> initial guidesym value for identity orientation=    -19.95906636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48354494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13182265     iterations=     9 aa     0.995804       -0.749391       -0.550663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10927393     iterations=    17 aa    -0.800996         1.24209        0.743046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09175297     iterations=    11 aa     -1.58808       -0.100441        -1.53640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34090192     iterations=     9 aa      1.05456        0.537201        0.733988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09175297     iterations=    18 aa     0.254964        -1.48792         1.20137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34090192     iterations=    12 aa     -1.97966        0.259950       -0.240933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93964236     iterations=    10 aa     -1.74713       -0.416059        -2.29051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09393573     iterations=    11 aa      1.10661         1.13857         1.49951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34090192     iterations=     8 aa     -1.97006        0.350951       -0.299655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95791459     iterations=     7 aa      1.50826       -0.653555E-02     1.33997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33680431     iterations=    10 aa    -0.973701       -0.424090        -1.19588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18816945     iterations=     8 aa     -1.72154       -0.565864        -1.38631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10540782     iterations=     7 aa     0.215020        0.688534        0.773261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31437631     iterations=    24 aa    -0.511514         2.25807       -0.791433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99639686     iterations=    10 aa    -0.103134        -1.87519         1.14350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20957901     iterations=    12 aa     -1.60470        -1.37732        -1.58300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08798243     iterations=    11 aa      2.04437       -0.432813         2.30038    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.48354494     iterations=    13 aa    -0.974241        -1.14190         2.91740    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48354494     iterations=    14 aa      1.70541        -1.38362        0.115856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31437631     iterations=    25 aa    -0.679693         2.18684       -0.711603    
guidesymopt> BEST orientation guidesym value     -20.48354494     for aa      1.705412460        -1.383620406        0.1158557865     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6211660     RMS=    0.5750406852E-02
guidesymcheck> mean and sd:         0.5357311071        0.4409809337 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.8623830950        1.8623830950       -3.9130285138
      59        2.1395469021        2.1395469021       -2.6691584591
guidesymcheck> suggest replacing atom       59 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9275 E=     -119.8361526254 steps=   66 RMS= 0.74552E-02                               t=      568.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9276 E=     -120.0237594184 steps=  115 RMS= 0.66382E-02                               t=      568.8
guidesymcheck> mean and sd:         0.5137840452        0.4194879808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9380532643        3.2986188731       -3.2636380996
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9277 E=    -119.360039087602     steps=  177 RMS= 0.54259E-02 Markov E=    -120.621165960926     t=      568.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9278 E=    -120.023487616389     steps=   88 RMS= 0.56339E-02 Markov E=    -120.621165960926     t=      568.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9279 E=    -120.680490990480     steps=   81 RMS= 0.66546E-02 Markov E=    -120.621165960926     t=      569.0
guidesymopt> initial guidesym value for identity orientation=    -20.10409604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10518008    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46591738     iterations=    26 aa      1.76993        -1.55909       -0.276942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97773634     iterations=    13 aa     0.813752E-01    -2.69568        -1.51482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39289089     iterations=    13 aa     -1.79972         1.33924        0.535429E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22559910     iterations=    13 aa      1.43564         1.68070        0.576324    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37075444     iterations=    10 aa    -0.778995E-01     1.55882        0.573464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02432814     iterations=     9 aa      2.69266        0.740620        0.888691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99078333     iterations=    24 aa     0.727364E-01   -0.453012        -3.47217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70271243     iterations=     7 aa     0.155252        0.953146         2.65536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43663759     iterations=    10 aa     -1.50734         1.49287        -1.86192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09484847     iterations=    11 aa     0.693199       -0.223153        -1.40953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22947628     iterations=    23 aa    -0.788687         1.91696        -1.10813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35975287     iterations=     9 aa     -2.29869         1.19632        -1.59248    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52566386     iterations=    19 aa     -1.25434        0.349447        -2.12341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92997024     iterations=    10 aa    -0.109479       -0.863637       -0.351743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43663759     iterations=     8 aa     -1.41963       -0.883809        0.871776E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37075444     iterations=    27 aa      2.03260       -0.411344        -2.14071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43663759     iterations=     7 aa      1.36244        0.563949       -0.257831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43663759     iterations=    12 aa      1.05206        -1.86936        -2.37280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39289089     iterations=    12 aa     0.967759       -0.796121E-02     1.26329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06564314     iterations=    13 aa     0.708195        -1.79664       -0.731933    
guidesymopt> BEST orientation guidesym value     -20.52566386     for aa     -1.254337356        0.3494469731        -2.123412476     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6804910     RMS=    0.6654583481E-02
guidesymcheck> mean and sd:         0.5195422280        0.3767689202 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5217979600        0.3793585480 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9280 E=    -120.425390419298     steps=   63 RMS= 0.60335E-02 Markov E=    -120.680490990480     t=      569.0
guidesymopt> initial guidesym value for identity orientation=    -20.06908812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14686614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36359206     iterations=    11 aa     -1.68947        0.862023       -0.226648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11929421     iterations=     8 aa     0.168710       -0.563728        -1.30324    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95848346     iterations=     9 aa     0.331020        0.229445E-01    -2.24841    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62039095     iterations=    10 aa     0.272497        -2.27273       -0.773007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29372497     iterations=     7 aa      2.12145       -0.170519        -2.20515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97699949     iterations=     7 aa    -0.660875        -2.53996        0.695785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32721745     iterations=     9 aa     -1.70834       -0.687076E-01   -0.808350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12879446     iterations=     6 aa    -0.168414       -0.506926       -0.884143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28668645     iterations=    14 aa      1.42064       -0.279796         1.08547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24058673     iterations=    16 aa     -1.46028        -1.08848         1.19978    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62039095     iterations=    22 aa    -0.127356         1.03455        -1.27724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29372497     iterations=     9 aa     -1.15986        -1.23456       -0.949350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32552464     iterations=    15 aa    -0.805607        0.281818E-01    -2.10228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24058673     iterations=    10 aa    -0.152556         2.10746        -1.86016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12879446     iterations=    16 aa     0.530544       -0.282775         1.85070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11929421     iterations=    11 aa     -2.64036       -0.688630        0.582218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32721745     iterations=     8 aa     -1.14734        -1.19601        0.352571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47558549     iterations=    13 aa      1.23040        0.164884        -1.53629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00813204     iterations=     7 aa     0.760646        0.179057E-02    -1.66839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31337148     iterations=    13 aa     0.476453        -1.36081        -2.18414    
guidesymopt> BEST orientation guidesym value     -20.62039095     for aa     0.2724974516        -2.272731134       -0.7730070734     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4253904     RMS=    0.6033514981E-02
guidesymcheck> mean and sd:         0.5235098665        0.4514039616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.9416601561        1.9416601561       -3.3576261308
guidesymcheck> mean and sd:         0.5216551181        0.4487916685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.1042461181        3.0674174596       -3.8698697847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9281 E=    -119.088417477307     steps=   87 RMS= 0.70900E-02 Markov E=    -120.425390419298     t=      569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9282 E=    -119.849964917328     steps=   98 RMS= 0.78371E-02 Markov E=    -120.425390419298     t=      569.2
guidesymopt> initial guidesym value for identity orientation=    -20.12542863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35217392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93516888     iterations=    14 aa     -1.11316        0.331316         2.21465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16775116     iterations=    10 aa     0.498656E-01   -0.133588E-01     1.63336    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47189590     iterations=     5 aa    -0.381935        0.797047        -1.33534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57357979     iterations=    11 aa     0.230193         1.50692       -0.461485E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57357979     iterations=     9 aa      2.19973       -0.368399         2.12685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39560643     iterations=     8 aa      1.94983       -0.335835         1.42861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32326953     iterations=    21 aa    -0.497689         1.91032        -1.55286    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58548277     iterations=    15 aa     -1.06856        0.959976E-01    -2.09343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16775116     iterations=    10 aa    -0.260278E-01   -0.479389E-01    -1.97883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16549569     iterations=     6 aa    -0.156027       -0.664299        -2.45895    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58548277     iterations=    21 aa    -0.312870       -0.814707        0.300738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16775116     iterations=     9 aa    -0.194984E-01   -0.487304E-01    -1.74531    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19231460     iterations=    21 aa    -0.758655       -0.253565        -2.68811    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64494706     iterations=     9 aa     0.137668         1.22391        0.854393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50907032     iterations=    10 aa      1.57214       -0.500264        -1.42382    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64494706     iterations=    12 aa     0.648362        0.995816        0.397217E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19231460     iterations=     8 aa     0.675450       -0.208107         2.17654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50907032     iterations=     8 aa     -1.33949       -0.998719        0.788380E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47189590     iterations=     7 aa     0.532727E-01    -2.61303        -1.02311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50907032     iterations=    17 aa    -0.641057        -1.63297        0.907341    
guidesymopt> BEST orientation guidesym value     -20.64494706     for aa     0.1376683150         1.223914666        0.8543934803     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8499649     RMS=    0.7837088587E-02
guidesymcheck> mean and sd:         0.5212921780        0.4548436509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9993949120        1.9993949120       -3.4195910029
guidesymcheck> mean and sd:         0.4836400826        0.4496095957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.8790506857        4.0183229438       -3.1641680868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9283 E=    -119.903970263990     steps=   99 RMS= 0.79587E-02 Markov E=    -119.849964917328     t=      569.3
guidesymopt> initial guidesym value for identity orientation=    -20.29221839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90226169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50790596     iterations=     8 aa     0.420117        -2.39131       -0.408759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50790596     iterations=    16 aa     0.256141        -2.42820       -0.470275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83921193     iterations=     8 aa    -0.370159        0.991711       -0.778564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83921193     iterations=     9 aa    -0.815072        0.631834        0.228342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41294000     iterations=    13 aa     -2.19485         2.30211        0.221243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74569005     iterations=     9 aa     -1.21867        -1.50093       -0.197376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51203427     iterations=    19 aa     -1.75828         1.99115       -0.240329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54055246     iterations=    12 aa     0.959630        -1.43181         1.04470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34578515     iterations=    12 aa      1.24966        -2.29920         1.77099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67076639     iterations=    12 aa     -1.03198        -2.62788       -0.196606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34335040     iterations=    12 aa    -0.257955        -1.13144        0.877118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39095780     iterations=    24 aa    -0.344936       -0.160259        -1.21199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24260712     iterations=     6 aa     0.264670        -2.44747         2.04245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49783472     iterations=     9 aa      2.36333       -0.787016       -0.786877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67076639     iterations=    15 aa     0.958176E-01    0.333328       -0.638130    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90226169     iterations=    16 aa     0.820965E-01    -1.01092        -1.63938    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90226169     iterations=    14 aa    -0.624657        -1.12532        -2.67310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41294000     iterations=    13 aa      2.97720       -0.495465       -0.125284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35566964     iterations=    14 aa     -1.26070        -1.35552        0.402210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59929778     iterations=     7 aa     -1.33924        0.647400E-01   -0.490459    
guidesymopt> BEST orientation guidesym value     -20.90226169     for aa    -0.6246568222        -1.125320962        -2.673101358     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9039703     RMS=    0.7958733051E-02
guidesymcheck> mean and sd:         0.4603913197        0.3863361505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7466119551        1.7466119551       -3.7025447906
guidesymcheck> mean and sd:         0.4470476684        0.3560938620 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5803170521        1.9698084921       -3.5109964905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9284 E=    -119.756161276321     steps=   93 RMS= 0.77015E-02 Markov E=    -119.903970263990     t=      569.4
guidesymopt> initial guidesym value for identity orientation=    -20.09507504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37083702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71434602     iterations=     8 aa      2.15741        0.900845         1.04116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78105012     iterations=    16 aa     0.495750         2.47802        -1.12187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11793400     iterations=     9 aa     -1.63873       -0.567092E-01     2.03586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26396761     iterations=    11 aa     -1.96433        -1.02413        0.853745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23922528     iterations=     9 aa      2.41346        -1.65332       -0.969045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26587598     iterations=    11 aa      1.15017        -2.39799       -0.309964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36740728     iterations=     8 aa    -0.893940        0.382558        -1.57151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11793400     iterations=    16 aa     0.617393         1.29569        -1.37003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25865196     iterations=    14 aa     0.585311        -1.17635         1.84212    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79147460     iterations=    11 aa     -1.20884        -2.22919        -1.39206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26568480     iterations=    15 aa     0.989807         2.41485       -0.798444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21788946     iterations=    11 aa     -2.50399         1.93941        0.240719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03970852     iterations=    14 aa     -1.50430       -0.619823        -2.63563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34094712     iterations=     6 aa     0.490984        0.323249         2.05969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26396761     iterations=     7 aa     0.701527       -0.874600        -1.16750    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78105012     iterations=    22 aa    -0.263232E-01     2.42485       -0.948684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34094712     iterations=     8 aa     -2.44283        -1.40438        0.586102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03970852     iterations=    11 aa    -0.898641       -0.991125        -1.93345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03970852     iterations=    12 aa      2.40998         1.05623        -1.62187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17581626     iterations=     8 aa    -0.784519         1.77239        -1.33511    
guidesymopt> BEST orientation guidesym value     -20.79147460     for aa     -1.208836149        -2.229193786        -1.392055943     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7561613     RMS=    0.7701504439E-02
guidesymcheck> mean and sd:         0.5062846961        0.3791036971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6590417584        1.6590417584       -3.3225112286
guidesymcheck> mean and sd:         0.4914337239        0.3932648857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.3615681949        3.6340448185       -3.2515465991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9285 E=    -119.972393950075     steps=  131 RMS= 0.64676E-02 Markov E=    -119.756161276321     t=      569.5
guidesymopt> initial guidesym value for identity orientation=    -20.10831945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99468319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09702519     iterations=    10 aa      2.93211        0.409619       -0.307496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15607465     iterations=    11 aa    -0.222124E-01    0.594808E-01   -0.616325    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99468319     iterations=    12 aa     -1.14566       -0.266725         1.81140    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99468319     iterations=    16 aa     -1.09129        0.387176E-01     1.34332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09702519     iterations=    12 aa     -3.10587        0.745530        0.405922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25189198     iterations=     8 aa     -1.22022         1.17170         1.43582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42258370     iterations=     8 aa      1.44681        -2.37768        0.170930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60839106     iterations=    10 aa     -2.24375        0.292399E-01    0.695730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60839106     iterations=    12 aa     0.848783       -0.502310        0.173953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50669944     iterations=     8 aa     -1.75291         1.92448         1.11824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60839106     iterations=    12 aa     -2.13592        0.497764        0.458435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60839106     iterations=    17 aa     -2.27110       -0.440247        0.908035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67992305     iterations=    11 aa     -2.20088       -0.177383        -1.15422    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99468319     iterations=    10 aa     -1.12591       -0.116251         1.58979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33600249     iterations=    14 aa     -1.70518       -0.620448        -1.95643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50453195     iterations=    12 aa      1.11054       -0.563581        -1.95057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49033540     iterations=     8 aa    -0.475342        -1.01625        0.634376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60839106     iterations=    20 aa     -1.09830        -1.16480        -2.95984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67992305     iterations=     9 aa     0.492847         1.03865        0.187187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89372465     iterations=    10 aa     -1.80115         1.49615       -0.738939    
guidesymopt> BEST orientation guidesym value     -20.99468319     for aa     -1.145664933       -0.2667251065         1.811397484     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9723940     RMS=    0.6467607577E-02
guidesymcheck> mean and sd:         0.4944581194        0.4295617718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.5479922118        2.5479922118       -3.3175244899
guidesymcheck> mean and sd:         0.4751739941        0.4117479911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.2455072597        4.7934994715       -3.3175244899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9286 E=    -117.898964702833     steps=   81 RMS= 0.69418E-02 Markov E=    -119.972393950075     t=      569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9287 E=    -119.290627599103     steps=   92 RMS= 0.65690E-02 Markov E=    -119.972393950075     t=      569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9288 E=    -119.492060210195     steps=   87 RMS= 0.60745E-02 Markov E=    -119.972393950075     t=      569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9289 E=    -119.163722871563     steps=  134 RMS= 0.71070E-02 Markov E=    -119.972393950075     t=      569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9290 E=    -119.915264028938     steps=   86 RMS= 0.71741E-02 Markov E=    -119.972393950075     t=      569.8
guidesymopt> initial guidesym value for identity orientation=    -20.32118722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26687877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70274367     iterations=    11 aa      1.74750         1.57012       -0.134944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63777473     iterations=    27 aa    -0.330637         1.24158         1.66349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15913295     iterations=    13 aa     -1.88455         1.95916        0.672543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52218361     iterations=     7 aa      3.03441       -0.962242E-01    0.174999    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26687877     iterations=    10 aa    -0.330022        0.953864       -0.836245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70274367     iterations=     9 aa      2.13764        -2.00995        -1.23249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17796208     iterations=    12 aa     0.701886        0.370772        -1.41650    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26097878     iterations=    11 aa      1.54260        0.546781         2.52338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63777473     iterations=    15 aa     0.679652        -2.15547         1.18245    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26687877     iterations=    14 aa     -1.11612       -0.655267         2.35449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63777473     iterations=    14 aa      1.07346        0.442796       -0.881603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60878529     iterations=    18 aa     -2.27471       -0.283677        0.866631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65493189     iterations=    13 aa     -2.32839        0.603786        -1.48282    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26687877     iterations=    14 aa     -1.03610        -2.29382        -1.25314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48230646     iterations=    13 aa     -2.17706        0.685484        -1.02109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09257857     iterations=    12 aa     -1.82437       -0.864485         2.44565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39811827     iterations=    11 aa      1.37109        0.445679E-01    0.201530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47426587     iterations=    13 aa      1.35347       -0.929473         1.49276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52218361     iterations=    11 aa     -3.20572       -0.306391       -0.204704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63964209     iterations=     8 aa      2.16336        0.249940       -0.796735    
guidesymopt> BEST orientation guidesym value     -21.26687877     for aa    -0.3300219853        0.9538638981       -0.8362450167     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9152640     RMS=    0.7174107294E-02
guidesymcheck> mean and sd:         0.4376619928        0.3975176783 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.3992170077        2.3992170077       -3.2688388740
guidesymcheck> mean and sd:         0.4091409027        0.3120915332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6087433206        4.0079603283       -3.2688388740
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9291 E=    -119.272999541071     steps=  165 RMS= 0.60111E-02 Markov E=    -119.915264028938     t=      569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9292 E=    -119.488281078707     steps=   69 RMS= 0.71199E-02 Markov E=    -119.915264028938     t=      570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9293 E=    -119.676293793056     steps=  166 RMS= 0.58340E-02 Markov E=    -119.915264028938     t=      570.1
guidesymopt> initial guidesym value for identity orientation=    -20.26408774    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83799811    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35459947     iterations=    11 aa      1.69601        -1.36864        0.108521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74517291     iterations=    31 aa      2.47838       -0.327616E-01   -0.915124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73269136     iterations=    16 aa     0.715698        0.693582       -0.165911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65623428     iterations=     9 aa      1.83681         1.61223        0.845204E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52059008     iterations=     8 aa     -1.88630       -0.748683       -0.893411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72824724     iterations=     9 aa    -0.988939        0.975671        -2.49372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47708450     iterations=     9 aa    -0.346781        0.451559         2.61594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50098963     iterations=    14 aa     0.107917        0.212002        -2.27955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60236783     iterations=    13 aa      1.20200       -0.199222        -2.76527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41559211     iterations=    11 aa    -0.579946E-01    -1.01594        0.392329E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73269136     iterations=     7 aa     0.442511        -2.29442        0.995279    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35459947     iterations=     7 aa    -0.110429        -2.33970       -0.915797    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73269136     iterations=    13 aa    -0.388857         1.11949         1.88649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47708450     iterations=     7 aa     -2.85489        0.209846       -0.498042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46469851     iterations=     9 aa      1.59895        -1.00722       -0.345517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83799811     iterations=    15 aa     -1.68945        -2.29073         1.44315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74517291     iterations=    15 aa      2.44292        0.151518       -0.851165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46469851     iterations=     8 aa     0.223509        -2.19862        -1.48664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41843843     iterations=     8 aa    -0.207088        0.169289         1.74801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73269136     iterations=    19 aa      1.17038       -0.769239        -2.55641    
guidesymopt> BEST orientation guidesym value     -21.35459947     for aa    -0.1104294198        -2.339696308       -0.9157971305     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6762938     RMS=    0.5834002382E-02
guidesymcheck> mean and sd:         0.4319944937        0.3908828054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8427535878        1.8427535878       -3.5539123578
guidesymcheck> mean and sd:         0.4410368221        0.4343689219 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.7859528718        2.4888691246       -2.5494658239
      36        1.8525095911        3.2694805028       -3.1430592970
guidesymcheck> suggest replacing atom       36 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9294 E=     -118.9472384219 steps=   58 RMS= 0.53661E-02                               t=      570.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9295 E=     -119.2084341110 steps=  111 RMS= 0.68287E-02                               t=      570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9296 E=    -119.926008664930     steps=  132 RMS= 0.70509E-02 Markov E=    -119.676293793056     t=      570.3
guidesymopt> initial guidesym value for identity orientation=    -20.65184575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86734579    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.56097545     iterations=    13 aa     -2.27813        0.177383        0.717903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20463494     iterations=    11 aa    -0.353224         1.13382         2.00029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72120588     iterations=    13 aa    -0.850437        0.306098        -1.29648    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83923305     iterations=     8 aa    -0.886527        -1.47105        -1.21949    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.56097545     iterations=    21 aa    -0.125012E-01    -1.07086        -1.55855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69741521     iterations=    10 aa      2.63676       -0.145589        -1.12128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83046810     iterations=    23 aa      1.43637        0.198478        0.252343E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20463494     iterations=    16 aa      1.27091        -2.25101         1.32764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71133007     iterations=    15 aa     0.823774        -1.22578         1.08195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83046810     iterations=    17 aa      1.27854        0.755952        0.671484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72120588     iterations=    16 aa      2.33616       -0.123931       -0.404421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52716944     iterations=    10 aa    -0.148794         1.43007         2.47164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20463494     iterations=    17 aa     -2.29809        0.946862        -1.20805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41214041     iterations=    16 aa     -1.02421         1.85774        0.611655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20463494     iterations=    15 aa    -0.577972        -2.15696        0.610687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.50346673     iterations=    20 aa     0.376548         1.09294        -2.00839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51214871     iterations=     6 aa      1.15338         1.39181        0.318541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72486197     iterations=     6 aa     0.985019        -1.60810         1.00899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93150878     iterations=    19 aa      2.91896       -0.906827       -0.310751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71133007     iterations=    18 aa     0.774315        -1.24611         1.02417    
guidesymopt> BEST orientation guidesym value     -21.56097545     for aa    -0.1250120391E-01    -1.070862147        -1.558545178     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9260087     RMS=    0.7050920375E-02
guidesymcheck> mean and sd:         0.4132920296        0.3655009371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9042694438        1.9042694438       -3.3903796239
guidesymcheck> mean and sd:         0.4331071211        0.3899762136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0077942114        2.5461771569       -3.5571356645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9297 E=    -120.233496155351     steps=   88 RMS= 0.53780E-02 Markov E=    -119.926008664930     t=      570.4
guidesymopt> initial guidesym value for identity orientation=    -20.81391812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04332741    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.72777332     iterations=    10 aa      2.17307       -0.694335        0.556213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04332741     iterations=     7 aa    -0.163017       -0.135127       -0.657336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13739885     iterations=     8 aa    -0.890625       -0.238621        -1.12400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.71621825     iterations=     6 aa     0.733838       -0.583863        0.140502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10421871     iterations=     6 aa    -0.565207        -2.13231        0.659467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77483665     iterations=    12 aa      1.97045       -0.992754         1.65883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65789942     iterations=    11 aa    -0.762183       -0.365797        0.532378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90615819     iterations=     8 aa      1.09577         1.38432         1.05591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13739885     iterations=    14 aa      2.21713        -1.73861        -1.30839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94085225     iterations=    15 aa      1.48298       -0.264143       -0.352399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10421871     iterations=    12 aa     0.868914        0.527936       -0.355907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13739885     iterations=    22 aa    -0.776650E-01   -0.922485         1.16164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04332741     iterations=    12 aa     0.140039       -0.217450         2.23217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10421871     iterations=    14 aa     -1.27215        -1.71998        0.227120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10421871     iterations=    17 aa     -1.51397        0.959655         3.12658    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.72777332     iterations=     8 aa    -0.656292        -2.37166        -1.03675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13739885     iterations=    15 aa    -0.970846         2.35355         1.05343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80830913     iterations=     7 aa    -0.125205        0.293685        0.331921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.71621825     iterations=    10 aa     -1.82077        -2.18954         1.43890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93917793     iterations=     8 aa     0.247918       -0.190947       -0.567351    
guidesymopt> BEST orientation guidesym value     -21.72777332     for aa    -0.6562922653        -2.371655494        -1.036745538     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2334962     RMS=    0.5377973284E-02
guidesymcheck> mean and sd:         0.3519454096        0.2487556630 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3639032924        0.2851808531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5843424766        1.8200297047       -2.7933593191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9298 E=    -120.303349553644     steps=   80 RMS= 0.57651E-02 Markov E=    -120.233496155351     t=      570.4
guidesymopt> initial guidesym value for identity orientation=    -20.76001799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10840212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04354425     iterations=    10 aa    -0.135132       -0.150288       -0.326139    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.84695192     iterations=    11 aa    -0.428053        0.812703       -0.477376    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.84695192     iterations=    11 aa    -0.941649        0.208965         1.13221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89093842     iterations=    10 aa     -1.47749       -0.758142       -0.469374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.62340975     iterations=    12 aa    -0.426770         2.27696       -0.696912    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.84695192     iterations=    12 aa    -0.289111        0.889886       -0.793740    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.84695192     iterations=     8 aa    -0.404470        0.827335       -0.533192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11871808     iterations=     7 aa      1.05645        0.252412E-01    -1.32632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11871808     iterations=    18 aa      2.94246        -1.21746         1.53044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11871808     iterations=    13 aa      1.00221        0.195103        -1.02112    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.84695192     iterations=     6 aa    -0.319199        -2.38585       -0.902469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11871808     iterations=    16 aa    -0.785798        -2.07321        0.519493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11871808     iterations=    12 aa     -1.34084        -1.71216        0.179951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11871808     iterations=    10 aa     -2.08638       -0.723675       -0.470999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04354425     iterations=    13 aa    -0.182272       -0.103044       -0.971672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11871808     iterations=    10 aa     -2.12518       -0.632408       -0.520289    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.84695192     iterations=    18 aa      1.73066        -1.41753        0.155772    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11871808     iterations=    15 aa     -1.20616        -1.81796        0.269381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86117434     iterations=     9 aa     -1.23491         2.62559       -0.303841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.62340975     iterations=     9 aa     -2.15082        0.695128        0.458744    
guidesymopt> BEST orientation guidesym value     -21.84695192     for aa    -0.4044695183        0.8273353004       -0.5331918475     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3033496     RMS=    0.5765062279E-02
guidesymcheck> mean and sd:         0.3544488623        0.2942686347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6514711914        1.6514711914       -3.0927283696
guidesymcheck> mean and sd:         0.3472159940        0.2657813176 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9299 E=    -118.263237883469     steps=  106 RMS= 0.66409E-02 Markov E=    -120.303349553644     t=      570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9300 E=    -119.450729498787     steps=   81 RMS= 0.71880E-02 Markov E=    -120.303349553644     t=      570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9301 E=    -120.237396159175     steps=  116 RMS= 0.72436E-02 Markov E=    -120.303349553644     t=      570.7
guidesymopt> initial guidesym value for identity orientation=    -20.50308450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85617358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25229816     iterations=     8 aa      2.49599       -0.277378        0.818605E-05
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53703072     iterations=    10 aa     -1.66807        0.131290       -0.275761    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40338876     iterations=    13 aa     -2.59811        -1.51101        -1.44588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85617358     iterations=     9 aa     -2.24035         2.15542        0.300288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54130482     iterations=     9 aa     0.848004        -2.72019        0.976113E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25229816     iterations=    11 aa      2.50097        0.329858        0.196922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00469641     iterations=    15 aa     0.594116        0.775640        0.358900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58128455     iterations=     8 aa     -1.78097        0.784863E-01    0.581739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00469641     iterations=     9 aa      1.05498       -0.151280E-02    -1.32327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42653989     iterations=     7 aa      1.72926        0.107334         1.67293    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52936078     iterations=    10 aa    -0.544420        -1.07554        -2.41380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88004188     iterations=    12 aa    -0.757951         1.37848        -3.01773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45547593     iterations=    12 aa    -0.507320E-01   -0.893450        0.499326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.40338876     iterations=    12 aa      1.87574        -1.22265        0.268775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.40338876     iterations=     9 aa     0.354788E-01    -2.34691       -0.773445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24304283     iterations=    11 aa     0.161385        -1.07626        0.198157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.40338876     iterations=    11 aa    -0.182241E-01    -2.35498       -0.795570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.40338876     iterations=     9 aa    -0.959168        0.183472         1.17440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58128455     iterations=     9 aa     0.953476E-01     2.08538        -1.61292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88004188     iterations=    24 aa     -1.01407       -0.179992E-01    -1.16232    
guidesymopt> BEST orientation guidesym value     -21.52936078     for aa    -0.5444195649        -1.075536069        -2.413798690     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2373962     RMS=    0.7243553298E-02
guidesymcheck> mean and sd:         0.3854708533        0.3789269343 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.6230130313        1.6230130313       -2.9397458576
      22        1.6910159595        1.6910159595       -3.0597215531
guidesymcheck> suggest replacing atom       22 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9302 E=     -119.2237787085 steps=   45 RMS= 0.78017E-02                               t=      570.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9303 E=     -119.6317798385 steps=  139 RMS= 0.69908E-02                               t=      570.8
guidesymcheck> mean and sd:         0.3966562069        0.3593911402 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4830135986        1.5161244837       -3.2970062462
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9304 E=    -119.978206376144     steps=  154 RMS= 0.74252E-02 Markov E=    -120.237396159175     t=      570.9
guidesymopt> initial guidesym value for identity orientation=    -20.31299897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37599675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62584949     iterations=    10 aa    -0.898538       -0.427288       -0.640462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.25654518     iterations=     7 aa    -0.141376E-02    -1.03009        -1.58535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.25654518     iterations=    13 aa     -1.56940        -2.49022         1.43287    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37599675     iterations=    18 aa     -1.02576       -0.714122         2.56488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01895312     iterations=    10 aa     -2.27548         1.14668        -1.27009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.25654518     iterations=    11 aa     0.826401       -0.413153        0.462087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67862675     iterations=     9 aa      1.20200       -0.509484        -1.72623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37541017     iterations=    11 aa      1.27055         1.19530        -1.20958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09761419     iterations=    13 aa      1.28925        0.181053        -2.28000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94744633     iterations=    13 aa     -1.71066        -1.20289        -2.34036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22322645     iterations=     7 aa      1.90428       -0.199708E-01    -2.29215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62584949     iterations=    31 aa    -0.494173         2.14193        -3.49445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62584949     iterations=    15 aa    -0.569573         2.34052         1.08771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67862675     iterations=    10 aa      1.18695       -0.627457        -1.86970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38416671     iterations=    12 aa     -1.22684         1.36532        -1.29632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62584949     iterations=    21 aa      2.33821       -0.731430        -1.15688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25654518     iterations=    11 aa     0.120722       -0.990438        -1.36224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52860596     iterations=    12 aa    -0.120774       -0.711424E-01     1.11702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01451440     iterations=    10 aa     -1.80936        0.339052E-01    -1.32397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01895312     iterations=     9 aa    -0.481109         1.11966         2.15692    
guidesymopt> BEST orientation guidesym value     -21.37599675     for aa     -1.489489358        -2.224644876        -1.258955771     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9782064     RMS=    0.7425216496E-02
guidesymcheck> mean and sd:         0.4049297415        0.3499787683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0531629572        2.0531629572       -3.0248301514
guidesymcheck> mean and sd:         0.3966333327        0.3082490244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6281657759        1.8916995596       -3.6191205899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9305 E=    -120.206641319303     steps=   99 RMS= 0.65502E-02 Markov E=    -119.978206376144     t=      571.0
guidesymopt> initial guidesym value for identity orientation=    -20.23373562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45592368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.45592368     iterations=    28 aa    -0.288600        0.922251       -0.867894    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45592368     iterations=    14 aa     0.230122         1.06663        -1.80514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95486182     iterations=    10 aa      1.09354       -0.249525        -1.78185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58183570     iterations=    11 aa     -2.13471         2.00701         1.42705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05901306     iterations=    19 aa      2.52515       -0.685581         1.43634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39234851     iterations=     9 aa    -0.467119         2.14330        -1.93347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36320342     iterations=    12 aa     0.733792        -2.97233       -0.146111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36320342     iterations=     9 aa    -0.109812       -0.118650         2.51350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61503980     iterations=    15 aa     0.962817        -1.34517        -2.58969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56200025     iterations=    10 aa    -0.272855        -1.18401         1.40919    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.45592368     iterations=     6 aa      2.12123       -0.763339        0.496634    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.45592368     iterations=    15 aa     -1.48418        -2.19949        -1.30894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42608689     iterations=     9 aa      1.63164       -0.825623         1.82436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92450179     iterations=    15 aa     0.830367       -0.299930        0.646115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39425671     iterations=     8 aa    -0.989331       -0.838348       -0.872856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95486182     iterations=    13 aa     0.721506        0.637050       -0.560720E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22116516     iterations=    20 aa      1.30055        0.195688        0.658768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39425671     iterations=     9 aa     -1.58218        0.573757E-01    -2.08313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36320342     iterations=     6 aa    -0.481946        -3.06494       -0.182592    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45592368     iterations=    12 aa     -1.08180       -0.300314         1.95356    
guidesymopt> BEST orientation guidesym value     -21.45592368     for aa     -1.484182494        -2.199490427        -1.308936520     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2066413     RMS=    0.6550199492E-02
guidesymcheck> mean and sd:         0.3613754648        0.3469267180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9961480680        1.9961480680       -3.3295102736
guidesymcheck> mean and sd:         0.3600609316        0.3339436622 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.4571305260        3.4532785940       -3.3295102736
      40        1.7488871907        2.1060485145       -3.3512867904
guidesymcheck> suggest replacing atom       40 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9306 E=     -119.9174352719 steps=   81 RMS= 0.61233E-02                               t=      571.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9307 E=     -120.4007148562 steps=  124 RMS= 0.54183E-02                               t=      571.1
guidesymcheck> new minimum improves the energy from     -120.2066413     to     -120.4007149    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9308 E=    -120.698221547719     steps=  158 RMS= 0.59763E-02 Markov E=    -120.400714856221     t=      571.2
guidesymopt> initial guidesym value for identity orientation=    -20.57685151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15781598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55812151     iterations=     9 aa     0.473368         1.62528         1.83629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66646825     iterations=    12 aa     -1.86256         1.07113         1.71968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50199932     iterations=     8 aa     0.974591       -0.111834       -0.261490    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93655199     iterations=     8 aa      1.19183        0.587967         2.17163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77903722     iterations=     8 aa    -0.502503        -1.13300        -2.82928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50385473     iterations=     6 aa    -0.471844        -1.07428         2.08155    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15781598     iterations=     9 aa     0.326986        0.960139        0.937891    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15781598     iterations=    16 aa     -2.31609        0.221959       -0.905947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72192580     iterations=    16 aa    -0.309179       -0.699330        0.831426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72637911     iterations=    12 aa      1.37376       -0.714953        -2.06936    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.79442111     iterations=    21 aa     0.798027        -2.08316       -0.443126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63236287     iterations=    10 aa     -2.40176       -0.812691E-01     1.20990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66646825     iterations=    16 aa      1.99349        0.484300        -1.54709    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.79442111     iterations=     7 aa     -1.00937        0.131439         1.24535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72192580     iterations=    15 aa     0.229044       -0.880173         2.09279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63624234     iterations=     7 aa     -2.67064        -1.17832        0.244253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15781598     iterations=     9 aa     -1.84306        -1.15435       -0.196566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49659155     iterations=    10 aa     0.710748        -1.76881        0.122000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72192580     iterations=     9 aa    -0.685599E-01   -0.813701         1.46028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82348816     iterations=     8 aa      2.13494        -1.68007        -1.38618    
guidesymopt> BEST orientation guidesym value     -21.79442111     for aa     0.7980274603        -2.083163267       -0.4431260857     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6982215     RMS=    0.5976254276E-02
guidesymcheck> mean and sd:         0.3355045334        0.3002559573 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.3106807812        1.3106807812       -3.3295929200
      57        1.4504189024        1.4504189024       -3.2942136054
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9309 E=     -119.7012978912 steps=   62 RMS= 0.64060E-02                               t=      571.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9310 E=     -119.6533440617 steps=   59 RMS= 0.70181E-02                               t=      571.3
guidesymcheck> mean and sd:         0.3361955502        0.2831457330 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9311 E=    -119.300232145845     steps=   85 RMS= 0.75484E-02 Markov E=    -120.698221547719     t=      571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9312 E=    -120.934525835218     steps=   72 RMS= 0.78114E-02 Markov E=    -120.698221547719     t=      571.4
guidesymopt> initial guidesym value for identity orientation=    -20.24424634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.84013189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53969063     iterations=    11 aa     0.378580        0.980112         2.92935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15992654     iterations=    11 aa      2.48287       -0.638639E-01   -0.447590E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52651036     iterations=     8 aa    -0.907564         1.79354        0.970622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61148360     iterations=    14 aa     -1.56338        0.974708         1.29023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69397037     iterations=     9 aa      1.08235       -0.338827        0.535005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48070885     iterations=    11 aa      2.65274         1.90559       -0.318064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41827172     iterations=    19 aa      1.45923        0.362362         1.10314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53335101     iterations=    10 aa    -0.190912E-01     1.29965       -0.480942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61148360     iterations=     8 aa      1.47870       -0.791951         1.48715    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.84013189     iterations=    13 aa      1.31705        -1.73823       -0.137234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08505584     iterations=     8 aa    -0.239971         1.11381         1.81894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72751691     iterations=    11 aa    -0.615538         2.06587       -0.620793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75323310     iterations=    12 aa     -1.81402        -1.90160         1.31163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30124263     iterations=     9 aa     0.890599        -1.62985        -2.18468    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.84013189     iterations=    10 aa      2.21786         1.41447         1.34844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61148360     iterations=    15 aa      2.09051        0.623470        -1.96626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61148360     iterations=    19 aa    -0.250950         1.64391        0.210662E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08505584     iterations=    11 aa     0.973552        0.272317       -0.934978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29071873     iterations=     8 aa     0.769359         1.87433        -1.52386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72751691     iterations=     7 aa     -2.25505       -0.210648        0.986988    
guidesymopt> BEST orientation guidesym value     -21.84013189     for aa      1.317054000        -1.738230587       -0.1372335928     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9345258     RMS=    0.7811395629E-02
guidesymcheck> mean and sd:         0.3295449868        0.3227918407 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.3385915640        1.3385915640       -3.5737392779
      10        1.3546458884        1.3546458884       -3.1271678581
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9313 E=     -119.9644080032 steps=   66 RMS= 0.78689E-02                               t=      571.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9314 E=     -120.8245464771 steps=   76 RMS= 0.75315E-02                               t=      571.6
guidesymcheck> mean and sd:         0.3484546115        0.3414613841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4160688364        1.4598888297       -2.7668764285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9315 E=    -119.402816975192     steps=  138 RMS= 0.77309E-02 Markov E=    -120.934525835218     t=      571.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9316 E=    -119.511715080743     steps=  106 RMS= 0.57255E-02 Markov E=    -120.934525835218     t=      571.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9317 E=    -119.863652647924     steps=  109 RMS= 0.66704E-02 Markov E=    -120.934525835218     t=      571.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9318 E=    -120.163866767340     steps=   90 RMS= 0.53272E-02 Markov E=    -120.934525835218     t=      571.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9319 E=    -120.765640105826     steps=   47 RMS= 0.72922E-02 Markov E=    -120.934525835218     t=      571.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9320 E=    -120.327823721996     steps=   61 RMS= 0.55919E-02 Markov E=    -120.934525835218     t=      571.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9321 E=    -121.033156168088     steps=   52 RMS= 0.63898E-02 Markov E=    -120.934525835218     t=      571.9
guidesymopt> initial guidesym value for identity orientation=    -20.36144956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.84506457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16097953     iterations=    14 aa    -0.114660         1.11535         1.65672    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.84506457     iterations=    11 aa     -2.00144        -1.93931        -1.43806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53988968     iterations=    12 aa     -1.70055       -0.634728        -1.76120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66105371     iterations=     9 aa    -0.911842        -1.31401        -1.16305    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.84506457     iterations=    10 aa     -1.09299        -2.28814        -1.22390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62619859     iterations=    14 aa     -2.78892         1.51297         1.16278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16097953     iterations=    16 aa     -1.83609         2.13105        -1.50287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60889715     iterations=    10 aa     0.831688        -1.00500         2.60375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60889715     iterations=    14 aa     0.783561        -1.01516         2.54692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54270613     iterations=    21 aa     -1.21695         3.04393        0.147920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42660264     iterations=    14 aa      1.52984         1.86754        -1.29285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60440830     iterations=     9 aa     0.180091       -0.852916        -2.00020    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.84506457     iterations=    16 aa     0.755608         1.06368        -2.48317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66628535     iterations=    12 aa      1.76204         2.32498        -1.39984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16097953     iterations=    11 aa     0.802283        -2.33488         1.20010    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.84506457     iterations=     8 aa    -0.983896        0.214524         1.08988    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.84506457     iterations=    23 aa    -0.323537        0.925548       -0.787380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34894325     iterations=     6 aa     0.289627        0.211437        -1.07674    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70502674     iterations=    16 aa      1.45123        -2.34690        0.857567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61756904     iterations=     9 aa      2.44974       -0.862140        0.216409    
guidesymopt> BEST orientation guidesym value     -21.84506457     for aa    -0.9838958993        0.2145242968         1.089876663     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0331562     RMS=    0.6389789206E-02
guidesymcheck> mean and sd:         0.3344302589        0.3225879716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3951215745        1.3951215745       -2.6652744065
guidesymcheck> mean and sd:         0.3277979439        0.3201997813 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.4041351950        1.4897815667       -3.1653949510
      57        1.4440603771        1.5187285503       -3.3202734956
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9322 E=     -120.6729538161 steps=   68 RMS= 0.67310E-02                               t=      572.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9323 E=     -119.7052031619 steps=   54 RMS= 0.63326E-02                               t=      572.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9324 E=    -119.181763009236     steps=  196 RMS= 0.79245E-02 Markov E=    -121.033156168088     t=      572.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9325 E=    -120.728932749581     steps=   85 RMS= 0.74041E-02 Markov E=    -121.033156168088     t=      572.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9326 E=    -120.893246117517     steps=  137 RMS= 0.64311E-02 Markov E=    -121.033156168088     t=      572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9327 E=    -120.714309389031     steps=  102 RMS= 0.70972E-02 Markov E=    -121.033156168088     t=      572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9328 E=    -120.328294844608     steps=   59 RMS= 0.62982E-02 Markov E=    -121.033156168088     t=      572.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9329 E=    -120.740533171225     steps=  147 RMS= 0.59783E-02 Markov E=    -121.033156168088     t=      572.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9330 E=    -120.702783222166     steps=   77 RMS= 0.79474E-02 Markov E=    -121.033156168088     t=      572.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9331 E=    -120.093003924115     steps=  129 RMS= 0.74116E-02 Markov E=    -121.033156168088     t=      572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9332 E=    -120.073542411581     steps=   79 RMS= 0.64606E-02 Markov E=    -121.033156168088     t=      572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9333 E=    -119.876203538424     steps=   78 RMS= 0.75520E-02 Markov E=    -121.033156168088     t=      572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9334 E=    -120.250687676646     steps=   76 RMS= 0.52429E-02 Markov E=    -121.033156168088     t=      572.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9335 E=    -120.469056625531     steps=   78 RMS= 0.69305E-02 Markov E=    -121.033156168088     t=      572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9336 E=    -119.797023142879     steps=  107 RMS= 0.64079E-02 Markov E=    -121.033156168088     t=      572.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9337 E=    -119.581890240264     steps=  120 RMS= 0.65807E-02 Markov E=    -121.033156168088     t=      572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9338 E=    -119.673228696749     steps=   76 RMS= 0.70924E-02 Markov E=    -121.033156168088     t=      572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9339 E=    -119.656032704748     steps=   87 RMS= 0.64543E-02 Markov E=    -121.033156168088     t=      573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9340 E=    -121.030507084095     steps=   67 RMS= 0.67450E-02 Markov E=    -121.033156168088     t=      573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9341 E=    -120.859139865133     steps=   80 RMS= 0.58948E-02 Markov E=    -121.030507084095     t=      573.1
guidesymopt> initial guidesym value for identity orientation=    -20.50178617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80869307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81025007     iterations=    11 aa      1.42245       -0.726078E-01   -0.544554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71171555     iterations=     7 aa    -0.204140        -1.50017       -0.400429    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85629298     iterations=    11 aa      2.39110       -0.807583        -1.11504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54905376     iterations=    15 aa     -1.28821        0.522643        -1.57705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46724615     iterations=     6 aa     0.331189E-01     1.48358         2.67457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75570409     iterations=     9 aa     0.203524       -0.169655       -0.322756    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07824128     iterations=    11 aa    -0.429342         1.12248         2.08561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41353662     iterations=    17 aa     -2.44142        0.828673       -0.499175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54905376     iterations=    15 aa     -1.28769        0.837135E-01    -1.03760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75570409     iterations=    12 aa     -2.67544        -1.30874        0.329815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54905376     iterations=    13 aa    -0.253734         2.23329         1.43810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82870193     iterations=    24 aa      1.20185        0.528271E-01     1.44915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28820169     iterations=     9 aa      2.51967       -0.616874E-01   -0.795920E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63891573     iterations=    24 aa    -0.509310E-01   -0.924373        -1.39413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55553059     iterations=     5 aa      1.33849        0.506077         2.51148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56817692     iterations=    11 aa     0.153073        -1.39312         1.54560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68350454     iterations=    14 aa     0.728196        0.309241E-02    -1.44427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95559790     iterations=     9 aa     0.127337         1.15939         1.65863    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.88114228     iterations=     6 aa     -1.09045        -2.30919        -1.22513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74787825     iterations=    18 aa     -1.33008       -0.644762        -1.43694    
guidesymopt> BEST orientation guidesym value     -21.88114228     for aa     -1.090452907        -2.309190745        -1.225132872     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8591399     RMS=    0.5894755174E-02
guidesymcheck> mean and sd:         0.3088880658        0.3067189517 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.3420774968        1.3420774968       -3.3179875666
      57        1.4386706754        1.4386706754       -3.4267147170
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9342 E=     -119.5057515216 steps=   55 RMS= 0.76866E-02                               t=      573.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9343 E=     -119.6676559623 steps=   97 RMS= 0.62339E-02                               t=      573.2
guidesymcheck> mean and sd:         0.3398014554        0.3549470050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6018333500        2.3244470803       -3.4845940982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9344 E=    -119.788393155148     steps=   88 RMS= 0.74827E-02 Markov E=    -120.859139865133     t=      573.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9345 E=    -120.651654983150     steps=   71 RMS= 0.68376E-02 Markov E=    -120.859139865133     t=      573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9346 E=    -120.333289123338     steps=  106 RMS= 0.77761E-02 Markov E=    -120.859139865133     t=      573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9347 E=    -119.451863197837     steps=  112 RMS= 0.69967E-02 Markov E=    -120.859139865133     t=      573.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9348 E=    -120.158387595687     steps=  125 RMS= 0.79897E-02 Markov E=    -120.859139865133     t=      573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9349 E=    -120.858435259164     steps=  105 RMS= 0.70495E-02 Markov E=    -120.859139865133     t=      573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9350 E=    -119.461544943048     steps=   80 RMS= 0.75390E-02 Markov E=    -120.858435259164     t=      573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9351 E=    -120.091677528432     steps=   81 RMS= 0.74509E-02 Markov E=    -120.858435259164     t=      573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9352 E=    -120.607174825555     steps=   99 RMS= 0.76200E-02 Markov E=    -120.858435259164     t=      573.7
guidesymopt> initial guidesym value for identity orientation=    -20.52965067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.19686119    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.19686119     iterations=    14 aa      2.16275         1.59341         1.37541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.19686119     iterations=    18 aa    -0.833569        -2.33516        -1.14911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76838701     iterations=     8 aa     -1.74402        0.418671        -2.27396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.19686119     iterations=    19 aa      1.54042        -1.55354        0.126874E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71861225     iterations=    17 aa    -0.976625E-01    -1.34276        0.254717    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.19686119     iterations=    14 aa    -0.617963        0.727432       -0.121317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80246708     iterations=    22 aa     -1.08916        0.608381        -2.27801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48088097     iterations=     8 aa    -0.590405         1.76754        -1.16249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10722590     iterations=    16 aa     -1.71100         2.45115        -1.47375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07002380     iterations=     8 aa     -1.72817       -0.726858E-01   -0.234546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10722590     iterations=    11 aa      1.44257        -2.19584         1.28687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91268370     iterations=    26 aa    -0.299615        0.136578        0.506505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91268370     iterations=    22 aa     -2.50703         2.39332        0.449226E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87877231     iterations=    10 aa     0.440439         2.30700        -1.12165    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.19686119     iterations=     6 aa    -0.580096        0.759771       -0.217500    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.19686119     iterations=    15 aa    -0.598249        -2.35569        -1.06920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36774022     iterations=     8 aa     0.268127       -0.579451        0.859909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91268370     iterations=    31 aa      1.14261        -2.60445       -0.213370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10722590     iterations=    15 aa     -2.26196         1.39936        -1.31670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10722590     iterations=    13 aa     -2.17529         1.64452        -1.36874    
guidesymopt> BEST orientation guidesym value     -22.19686119     for aa    -0.6179627074        0.7274318829       -0.1213169535     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6071748     RMS=    0.7619977521E-02
guidesymcheck> mean and sd:         0.3080383930        0.3394091162 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.3682399928        1.3682399928       -2.7579229910
      41        1.4575776315        1.4575776315       -3.8929291069
guidesymcheck> suggest replacing atom       41 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9353 E=     -118.8890973904 steps=   57 RMS= 0.43443E-02                               t=      573.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9354 E=     -120.2275298240 steps=   45 RMS= 0.72533E-02                               t=      573.8
guidesymcheck> mean and sd:         0.2851244027        0.2925125493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5406005135        1.5804570496       -3.5677945521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9355 E=    -120.638320664939     steps=   87 RMS= 0.78262E-02 Markov E=    -120.607174825555     t=      573.8
guidesymopt> initial guidesym value for identity orientation=    -20.26452725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.07596847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76336137     iterations=    20 aa    -0.722608       -0.832213        -2.37813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76336137     iterations=    13 aa     0.782530       -0.393696         1.00322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31359197     iterations=    15 aa      2.00617        0.636091        0.125990E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30577719     iterations=     7 aa     0.916790        0.647140         1.54955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59101958     iterations=     8 aa    -0.843561         1.38245        0.689479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26516957     iterations=    14 aa    -0.821930       -0.714279        -1.38383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76336137     iterations=    10 aa     -1.00082       -0.725311        -2.77495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47335200     iterations=     8 aa     0.375499        0.721876E-01    -1.54790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76336137     iterations=    14 aa     -2.57376       -0.696484         1.13062    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.07596847     iterations=    15 aa     -1.03367        -1.01748         2.83318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57328794     iterations=    22 aa     0.695081       -0.265061        -2.10328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46218595     iterations=     9 aa      2.39870        -1.96076        0.291054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77231927     iterations=    17 aa     0.763547        -1.50366         2.33798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73245811     iterations=     8 aa    -0.920077         1.91514        -1.79038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57328794     iterations=    16 aa    -0.460102        -2.57681        0.508033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27984544     iterations=     7 aa      1.06761       -0.986474       -0.511249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73245811     iterations=     6 aa     0.843938         1.35134         1.35674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11351074     iterations=    10 aa     0.505307       -0.389655        -1.32146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17309298     iterations=    10 aa      1.84594         1.52846        -1.69804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73245811     iterations=    13 aa     0.291074        -2.30146         2.03056    
guidesymopt> BEST orientation guidesym value     -22.07596847     for aa     -1.033666580        -1.017481909         2.833176231     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6383207     RMS=    0.7826236485E-02
guidesymcheck> mean and sd:         0.2755840543        0.2822264801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.2011199024        1.2011199024       -3.2643390354
guidesymcheck> mean and sd:         0.2721589073        0.2819616367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9356 E=    -120.696675869398     steps=   77 RMS= 0.76114E-02 Markov E=    -120.638320664939     t=      573.9
guidesymopt> initial guidesym value for identity orientation=    -20.07799578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.75512293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.75512293     iterations=    12 aa     0.300050         1.06858        -1.86255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34477424     iterations=     9 aa    -0.747778        -1.05168        -1.79979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66279304     iterations=    10 aa     -1.39693        -1.68178        0.343927E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36313250     iterations=     8 aa     0.466833        -1.18602         1.71057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46378334     iterations=     6 aa     -1.30494        0.870845        -1.93796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52004063     iterations=    17 aa     -1.69482        0.182380       -0.444670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52101252     iterations=    12 aa     0.320844         2.45060        0.797972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44809115     iterations=    11 aa     0.999478       -0.774833E-01    0.904107    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.75512293     iterations=    10 aa      2.02092       -0.956219        0.424857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52004063     iterations=    13 aa     -1.07874         1.73639        -1.70230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44809115     iterations=     8 aa     -2.01365        0.843618        0.196534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56188267     iterations=    12 aa     -1.41637        -1.64243        0.375477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31995882     iterations=    16 aa     0.552541        0.290957       -0.583157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36313250     iterations=    16 aa     0.536520         1.99481        0.411354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52004063     iterations=    12 aa    -0.543230         2.23179        -2.04620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38293368     iterations=    12 aa      1.88222       -0.115388        0.311802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44809115     iterations=    19 aa      1.02412        0.523484E-01     1.13820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44809115     iterations=     8 aa    -0.191543E-01    -1.13952        -1.85174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48546742     iterations=    11 aa     0.530631        -1.30143         1.11544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32049543     iterations=    15 aa     0.825569        0.667068        -1.61361    
guidesymopt> BEST orientation guidesym value     -21.75512293     for aa     -1.105308921       -0.4784502503         2.240758150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6966759     RMS=    0.7611372559E-02
guidesymcheck> mean and sd:         0.3135398728        0.3229282674 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3047827597        0.3036206589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9357 E=    -120.033781791536     steps=   75 RMS= 0.57668E-02 Markov E=    -120.696675869398     t=      574.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9358 E=    -120.993504567751     steps=   79 RMS= 0.73811E-02 Markov E=    -120.696675869398     t=      574.0
guidesymopt> initial guidesym value for identity orientation=    -20.36681383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.75604151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.75604151     iterations=     8 aa     -1.24163        -2.22211        -1.22524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29439314     iterations=    10 aa      1.65516         1.48026       -0.706504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30180398     iterations=     7 aa    -0.162081        -1.85024        -2.26363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67663694     iterations=     8 aa     0.696277        0.796448        0.101993E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45363679     iterations=    12 aa    -0.352364         1.45680        0.313840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41200573     iterations=     8 aa     -2.81128        0.159805E-01    -1.43087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37198826     iterations=    11 aa     -1.64445         2.46286        0.249242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84512513     iterations=     9 aa      1.77050         2.23017        -1.53422    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.75604151     iterations=    13 aa    -0.121601        0.993348        -1.08031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49424563     iterations=    15 aa     -2.34504       -0.504756        -1.99073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37662188     iterations=     7 aa     0.372980        0.924969E-01    -1.40095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84512513     iterations=    10 aa     0.905330       -0.414253        0.264178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45235794     iterations=     9 aa      1.78516        0.860592        -1.14519    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.75604151     iterations=    15 aa     -1.01935        0.144038         1.32625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37662188     iterations=     7 aa     -1.87918        -2.06264       -0.593958E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41200573     iterations=    12 aa     0.164369        0.932250       -0.338570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71373951     iterations=    11 aa     -2.60378       -0.998286         1.24540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54454941     iterations=     8 aa    -0.227378         1.84277        -1.95703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54454941     iterations=     8 aa     -1.15027         1.01681       -0.878647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29439314     iterations=     6 aa      2.58549       -0.372213E-01    -1.39466    
guidesymopt> BEST orientation guidesym value     -21.75604151     for aa    -0.1216012160        0.9933476659        -1.080308644     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9935046     RMS=    0.7381071939E-02
guidesymcheck> mean and sd:         0.3367731507        0.3175872320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3101319686        1.3101319686       -3.5879277550
guidesymcheck> mean and sd:         0.3156475042        0.2834356229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.2466544969        2.4270927549       -3.2448167965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9359 E=    -120.991790748466     steps=   60 RMS= 0.69010E-02 Markov E=    -120.993504567751     t=      574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9360 E=    -120.991104442316     steps=   72 RMS= 0.65590E-02 Markov E=    -120.991790748466     t=      574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9361 E=    -120.765690911202     steps=   89 RMS= 0.70962E-02 Markov E=    -120.991104442316     t=      574.2
guidesymopt> initial guidesym value for identity orientation=    -20.46150618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.01646703    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98905839     iterations=    10 aa     0.150519        -1.10752        -1.56678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99884887     iterations=     9 aa    -0.118292       -0.937051         1.17383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63680681     iterations=    10 aa     -1.83292         1.18060        -1.31679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87850519     iterations=    11 aa      1.18240        0.578473E-01    -1.46234    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72358789     iterations=    13 aa     -1.37032        0.550765       -0.294038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72358789     iterations=    11 aa    -0.391033        -2.26722        -2.07892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99884887     iterations=    13 aa    -0.451237       -0.771362        0.424186    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.01646703     iterations=     9 aa      2.38564        0.190972        0.982581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84682073     iterations=    17 aa      2.84603         1.03836        0.212691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87850519     iterations=    14 aa     -1.08541        -1.77497        0.190606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65065643     iterations=    25 aa     -1.60062       -0.426804        0.168141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99884887     iterations=    11 aa    -0.586559       -0.664772        0.627473E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84682073     iterations=    19 aa    -0.113631        0.136284       -0.591896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87850519     iterations=     8 aa    -0.296990        -2.12883        0.680539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98905839     iterations=     8 aa    -0.928753        -2.85092         1.57139    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.01646703     iterations=    19 aa     -1.52470        -2.13703        -1.31185    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.01646703     iterations=    11 aa     0.394043        -2.22713       -0.604280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99884887     iterations=    16 aa      2.43160       -0.694098        -1.06553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43741895     iterations=    17 aa     0.828988E-01     2.07686        0.486250E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84682073     iterations=     7 aa     -3.17920       -0.708285       -0.204457    
guidesymopt> BEST orientation guidesym value     -22.01646703     for aa    -0.1612128557        0.9829927261        -1.031975905     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7656909     RMS=    0.7096247238E-02
guidesymcheck> mean and sd:         0.3102331005        0.3121382939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2935636285        1.2935636285       -3.6097278477
guidesymcheck> mean and sd:         0.2885404072        0.2742027636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.1551148724        2.3261018188       -3.2104686179
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9362 E=    -120.766145331833     steps=   73 RMS= 0.41100E-02 Markov E=    -120.765690911202     t=      574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9363 E=    -120.184420114846     steps=   88 RMS= 0.66473E-02 Markov E=    -120.766145331833     t=      574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9364 E=    -119.818799247033     steps=  148 RMS= 0.70487E-02 Markov E=    -120.766145331833     t=      574.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9365 E=    -120.635429038615     steps=   73 RMS= 0.76303E-02 Markov E=    -120.766145331833     t=      574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9366 E=    -120.480922880529     steps=   81 RMS= 0.73407E-02 Markov E=    -120.766145331833     t=      574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9367 E=    -120.175583728490     steps=   69 RMS= 0.68460E-02 Markov E=    -120.766145331833     t=      574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9368 E=    -119.748310862512     steps=   82 RMS= 0.68601E-02 Markov E=    -120.766145331833     t=      574.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9369 E=    -120.463902942933     steps=  123 RMS= 0.71152E-02 Markov E=    -120.766145331833     t=      574.7
guidesymopt> initial guidesym value for identity orientation=    -20.25891264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.91335869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41087227     iterations=     9 aa     0.806158        0.689466         1.62298    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.91335869     iterations=    14 aa    -0.557969        -2.35315        -1.00216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55967357     iterations=     8 aa      2.14131         1.82845        -1.23753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62075708     iterations=    14 aa     -2.19578        0.103297        -1.01852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63039968     iterations=    18 aa     -1.99350       -0.882466       -0.935047E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35852652     iterations=     7 aa    -0.377380         1.39907        0.384145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16329187     iterations=    10 aa     -1.16923        0.304386       -0.558718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34751518     iterations=    18 aa     -2.75990        0.930926       -0.191219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40492606     iterations=     8 aa     -1.22523         1.76106         1.25915    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.91335869     iterations=    10 aa    -0.649977E-01     1.00200        -1.22068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62075708     iterations=     6 aa      1.27758       -0.321679        -1.82941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18137533     iterations=    10 aa     -1.81572        -1.49068       -0.995551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71022896     iterations=     9 aa     0.899180       -0.143251        0.636825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09459399     iterations=    13 aa      1.64520        0.871603         1.63701    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.91335869     iterations=    20 aa     -1.06860       -0.771720E-01     1.67953    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.91335869     iterations=     7 aa     0.376294         1.06147        -1.95054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71022896     iterations=     7 aa     0.253025       -0.961290        -1.50735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76131252     iterations=    12 aa      1.01309         2.19043        0.515334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71022896     iterations=    10 aa     -1.73391         1.44346       -0.208910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35852652     iterations=    10 aa      1.47919        0.843862        -1.71776    
guidesymopt> BEST orientation guidesym value     -21.91335869     for aa     -1.068598672       -0.7717204244E-01     1.679532597     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4639029     RMS=    0.7115229404E-02
guidesymcheck> mean and sd:         0.3206540495        0.3317334334 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2754272685        0.2529964311 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.2072761249        1.4713398716       -3.6126256858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9370 E=    -119.951712218088     steps=  118 RMS= 0.48380E-02 Markov E=    -120.463902942933     t=      574.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9371 E=    -120.388656709845     steps=   71 RMS= 0.77867E-02 Markov E=    -120.463902942933     t=      574.8
guidesymopt> initial guidesym value for identity orientation=    -20.33928890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.21632327    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67831488     iterations=    10 aa      2.91532       -0.697436        0.927213E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79893157     iterations=     9 aa     0.174008E-01     1.19720         1.27498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66629964     iterations=    12 aa     0.157219        0.912388        0.848586    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.21632327     iterations=    16 aa    -0.711328        0.630582        0.211609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53804651     iterations=     7 aa    -0.912350         1.55798         2.67605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72621490     iterations=    22 aa     0.859980       -0.211717         1.34086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80837014     iterations=    13 aa     0.967672        0.381532E-02    0.946693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37655770     iterations=     9 aa    -0.241975        0.948306        0.421907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90516240     iterations=     8 aa     0.186334       -0.854092         1.55384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42331922     iterations=    10 aa      1.26305        0.652299        -1.41943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79893157     iterations=    13 aa     0.580076        0.948230        0.327148    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.21632327     iterations=    11 aa     0.458183        -2.20881       -0.581920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52955768     iterations=    16 aa     -2.85036        0.978996        0.365373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42331922     iterations=    12 aa    -0.615603         1.23722         1.22086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79893157     iterations=    11 aa     0.259439         1.12025        0.899901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60161010     iterations=    15 aa     -1.24281         1.01122         1.43669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52822104     iterations=    21 aa      2.34780       -0.497885        -1.68205    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.21632327     iterations=    12 aa      1.61513        -1.48642        0.107925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79893157     iterations=     9 aa      1.28404       -0.784161        -2.39681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90516240     iterations=     9 aa      1.17019         2.05010        0.875319E-01
guidesymopt> BEST orientation guidesym value     -22.21632327     for aa      1.615129587        -1.486423270        0.1079245955     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3886567     RMS=    0.7786667547E-02
guidesymcheck> mean and sd:         0.2565847044        0.2661580117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2140501622        1.2140501622       -3.6041481114
guidesymcheck> mean and sd:         0.2923404815        0.3298216832 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9372 E=    -119.079865745312     steps=   70 RMS= 0.68792E-02 Markov E=    -120.388656709845     t=      574.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9373 E=    -120.178314704855     steps=   86 RMS= 0.69502E-02 Markov E=    -120.388656709845     t=      574.9
guidesymopt> initial guidesym value for identity orientation=    -20.13476633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.18820149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33227649     iterations=    10 aa     -1.38492        -1.38104        0.359377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36329743     iterations=     7 aa     0.226253       -0.178296         1.58237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48524564     iterations=    16 aa     0.907770         2.06158       -0.897213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40532055     iterations=     6 aa     -1.06490        0.692527       -0.587607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13933383     iterations=     6 aa      1.88570        0.357723        0.362582E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57539869     iterations=    12 aa     0.255523        -2.88454       -0.312790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47489613     iterations=     8 aa     0.547882       -0.951975       -0.513595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37149233     iterations=    14 aa    -0.220190        0.234104        -2.37803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27961673     iterations=    10 aa     0.872404        -1.60679        -2.03141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47489613     iterations=    12 aa    -0.769255         1.95428       -0.530947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35153100     iterations=    16 aa     -2.26305        0.907864         1.77943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09113342     iterations=    16 aa      1.39240       -0.694362       -0.508037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55922425     iterations=    20 aa     0.751538        0.612754        0.213778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57539869     iterations=    15 aa     -2.74174         2.10112       -0.421467E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55922425     iterations=    18 aa     0.733692        -1.32553        -2.87755    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.18820149     iterations=    35 aa    -0.689613E-01     1.03717        -1.29862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57539869     iterations=     5 aa     -1.06866        -2.80001       -0.442723    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.18820149     iterations=    13 aa    -0.133797         1.01629        -1.18159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24965631     iterations=    30 aa    -0.733677         1.26819        0.602634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31675285     iterations=     9 aa      2.37114         2.03244       -0.577879    
guidesymopt> BEST orientation guidesym value     -22.18820149     for aa    -0.1337970543         1.016292257        -1.181591189     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1783147     RMS=    0.6950163410E-02
guidesymcheck> mean and sd:         0.2643432337        0.3193474474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4450012079        1.4450012079       -3.3765003119
guidesymcheck> mean and sd:         0.2468234536        0.3166095978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8791695510        3.3241707589       -3.3765003119
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9374 E=    -120.459818620777     steps=   87 RMS= 0.71228E-02 Markov E=    -120.178314704855     t=      575.0
guidesymopt> initial guidesym value for identity orientation=    -20.13027115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.21576582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36429817     iterations=     7 aa    -0.679618        -1.58938       -0.838981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76035541     iterations=     6 aa     0.922703        0.543536         1.91558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49143774     iterations=     8 aa    -0.863630         1.71849         1.00688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42856849     iterations=    21 aa      1.15753         1.14393         2.61026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50241242     iterations=    15 aa     -1.52865        -1.77498        -2.01095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64754551     iterations=    13 aa    -0.319334         1.12623         1.68668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43102814     iterations=    12 aa     -1.58362        0.825738        -1.02212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41526752     iterations=     9 aa      1.09728        0.517546         2.70208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49143774     iterations=     9 aa      1.67807        0.986131        -1.08942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49143774     iterations=     6 aa     0.295977E-01     1.81376        0.340867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50935452     iterations=     8 aa     -1.32431        0.989678E-01     2.65748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32963055     iterations=     9 aa     0.426416       -0.774655E-01    0.134118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41414861     iterations=     8 aa     0.111698       -0.202983        0.560849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62141211     iterations=     7 aa    -0.725712         2.36543        0.796745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43102814     iterations=    16 aa     0.856683        -1.66675        -2.01089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76035541     iterations=     9 aa      1.13945         2.52114        -1.32925    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.21576582     iterations=    28 aa    -0.682867        -1.82474         3.39200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76035541     iterations=     9 aa     0.308250         2.54924        -1.14629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62141211     iterations=     7 aa    -0.935726       -0.106307        -1.72510    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.21576582     iterations=    10 aa      1.23695        -1.80587       -0.198210    
guidesymopt> BEST orientation guidesym value     -22.21576582     for aa    -0.6828669133        -1.824735800         3.391996031     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4598186     RMS=    0.7122764602E-02
guidesymcheck> mean and sd:         0.2423184474        0.2438261245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.0027916008        1.0027916008       -3.1668450401
guidesymcheck> mean and sd:         0.2438530493        0.2672360199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5258127724        2.4122038172       -3.1073078247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9375 E=    -120.086923093745     steps=  108 RMS= 0.75562E-02 Markov E=    -120.459818620777     t=      575.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9376 E=    -119.941690129145     steps=   86 RMS= 0.75560E-02 Markov E=    -120.459818620777     t=      575.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9377 E=    -120.150104494848     steps=   79 RMS= 0.69079E-02 Markov E=    -120.459818620777     t=      575.2
guidesymopt> initial guidesym value for identity orientation=    -20.23691753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73057337    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.24860233     iterations=    10 aa     0.256809        -2.25247       -0.738103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63302139     iterations=     8 aa    -0.169455        -1.07803        -1.51691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74176375     iterations=    14 aa    -0.503054         2.25904         1.07428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49458526     iterations=    10 aa     -1.34568         1.37000        -1.45700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59669568     iterations=    16 aa      2.94997       -0.375298E-01    0.403949E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68318587     iterations=     8 aa     0.373024        -1.48823         2.08292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24009223     iterations=     6 aa      1.65294        -1.20776         1.41355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18782822     iterations=    14 aa     0.732979E-01     2.44515         1.64287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59669568     iterations=    12 aa     0.795522        -2.94582       -0.269974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68318587     iterations=    12 aa      1.73027        -1.65052        -1.61933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59577422     iterations=    11 aa      1.42705        -1.97405         1.32280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69147605     iterations=    10 aa     0.300101        0.864930E-01     2.37307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20997332     iterations=     8 aa     -1.23086         1.25045        0.330839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22478007     iterations=    10 aa     0.876081        -2.41551        -1.14840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69147605     iterations=     9 aa     -2.97978       -0.345434        0.314433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28560718     iterations=     8 aa      1.36129        0.314604        0.622815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35385000     iterations=     9 aa     -2.55722       -0.761540        -1.24015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59669568     iterations=     9 aa    -0.106174        0.196306        -1.83434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63057128     iterations=    15 aa     0.347078        -2.35392        0.738876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73057337     iterations=    10 aa     0.893081       -0.272441         1.45199    
guidesymopt> BEST orientation guidesym value     -22.24860233     for aa     0.2568094557        -2.252466498       -0.7381027354     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1501045     RMS=    0.6907890690E-02
guidesymcheck> mean and sd:         0.2472699636        0.3022657218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5345521589        1.5345521589       -3.5165766419
guidesymcheck> mean and sd:         0.2576395025        0.3155389021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5452462819        1.8477764754       -3.0110221812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9378 E=    -120.719684006156     steps=   93 RMS= 0.79750E-02 Markov E=    -120.150104494848     t=      575.3
guidesymopt> initial guidesym value for identity orientation=    -19.97433963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.33425273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37782690     iterations=    12 aa      1.36387        0.182119        -1.41778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28356586     iterations=     9 aa     -2.56388       -0.497351         1.41155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22144646     iterations=    21 aa     -2.04579        -2.22172         1.19276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11256460     iterations=    10 aa    -0.559652       -0.415208E-01     1.05073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16815728     iterations=    18 aa     -1.49761         1.11353        -1.19778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23452527     iterations=     9 aa     -1.30767        0.278545E-01    0.441077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90993974     iterations=     8 aa    -0.808939        -2.07004       -0.424032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26417317     iterations=    14 aa     -1.83669        -2.53815        0.502522    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.33425273     iterations=    10 aa      1.18197        -1.82912       -0.229443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37782690     iterations=    17 aa    -0.103821         1.32839         1.18451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37782690     iterations=    14 aa    -0.812404         1.29670         1.97157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11256460     iterations=    10 aa      2.64856        0.797679E-01    0.344841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26417317     iterations=    17 aa     -2.85803       -0.649164        0.383907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28356586     iterations=    10 aa     -2.06776        0.947845        0.869133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37782690     iterations=    16 aa     0.933739        0.832490       -0.402930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92312113     iterations=     6 aa     0.526769         1.17994        -1.37425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92312113     iterations=    11 aa      2.43387         1.06473         1.76822    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.33425273     iterations=    15 aa    -0.600122        -2.34042        -1.09229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25852275     iterations=    17 aa    -0.744792E-01    0.943811E-01    0.275263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22868254     iterations=    19 aa    -0.959829       -0.263434        -1.46787    
guidesymopt> BEST orientation guidesym value     -22.33425273     for aa      1.181966984        -1.829117428       -0.2294431539     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7196840     RMS=    0.7975036170E-02
guidesymcheck> mean and sd:         0.2158326864        0.2692919440 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.0951205526        1.0951205526       -3.5276609115
      13        1.1294170384        1.1294170384       -3.3021913273
guidesymcheck> suggest replacing atom       13 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9379 E=     -120.7209047566 steps=  109 RMS= 0.51789E-02                               t=      575.4
guidesymcheck> suggest replacing atom       41 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9380 E=     -120.2276377666 steps=  103 RMS= 0.58030E-02                               t=      575.4
guidesymcheck> mean and sd:         0.2171642804        0.2652730591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9381 E=    -120.158353710767     steps=   62 RMS= 0.71186E-02 Markov E=    -120.719684006156     t=      575.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9382 E=    -120.361709386091     steps=  127 RMS= 0.79778E-02 Markov E=    -120.719684006156     t=      575.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9383 E=    -119.405566787757     steps=   95 RMS= 0.72356E-02 Markov E=    -120.719684006156     t=      575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9384 E=    -120.692905336511     steps=   89 RMS= 0.67907E-02 Markov E=    -120.719684006156     t=      575.6
guidesymopt> initial guidesym value for identity orientation=    -19.81133978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.42971421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06254714     iterations=    12 aa      1.13025        -1.12942         1.63989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99684887     iterations=    10 aa    -0.214020        0.503420        -1.24927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18713290     iterations=    17 aa      1.21198        -1.54366       -0.858916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35726218     iterations=    19 aa    -0.139451       -0.733771        0.735978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47772144     iterations=    13 aa     0.882698        0.796235         2.17935    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14377511     iterations=     9 aa     -1.16467         2.55069       -0.231763    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.42971421     iterations=    13 aa    -0.372532        0.912211       -0.704500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18713290     iterations=     7 aa    -0.717723         1.18604        -1.28497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37997469     iterations=    19 aa    -0.829635        0.795101        -2.64411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19134624     iterations=    22 aa    -0.922929        -2.36565        0.554246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18713290     iterations=    10 aa     -1.15230       -0.873330         1.55625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32123847     iterations=     9 aa     -1.23855         1.09528         2.38585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18713290     iterations=    14 aa      1.88757        0.378409E-01    0.401394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19134624     iterations=    15 aa     -2.49340        0.691823       -0.675661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19134624     iterations=    12 aa      1.60723        -2.50222         1.06639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18713290     iterations=    20 aa     -1.15962        0.537611       -0.279637    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.42971421     iterations=    11 aa     -1.02888        -1.06811         2.83674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08315715     iterations=    13 aa     0.358270         1.76050         1.84262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32123847     iterations=    14 aa     -1.26279         1.08463         2.40693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00666845     iterations=    12 aa     -1.96478       -0.464059E-01     2.17568    
guidesymopt> BEST orientation guidesym value     -22.42971421     for aa     -1.028875138        -1.068113207         2.836741370     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6929053     RMS=    0.6790656021E-02
guidesymcheck> mean and sd:         0.2089136991        0.2819463125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.0870101991        1.0870101991       -3.1143299561
guidesymcheck> mean and sd:         0.2025810424        0.2715450339 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.0447472364        1.8131359305       -3.4503596243
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9385 E=    -120.664554288244     steps=   67 RMS= 0.79972E-02 Markov E=    -120.692905336511     t=      575.7
guidesymopt> initial guidesym value for identity orientation=    -19.85199669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.47425245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05865190     iterations=     6 aa     0.342638         1.71334        0.404374E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.47425245     iterations=    18 aa    -0.852109        0.478560        0.533824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09913978     iterations=    19 aa     -1.64167        0.570033       -0.752117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11502315     iterations=     8 aa     0.651598       -0.577196        0.549509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16019292     iterations=    13 aa      1.04685         2.10521         1.73267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40064990     iterations=    12 aa    -0.822887         2.52867         1.11263    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40064990     iterations=     8 aa    -0.214190       -0.871964         1.29411    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33629335     iterations=    13 aa    -0.372956         2.54563        0.727840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46319276     iterations=    13 aa     -1.90841        -1.76003         1.16072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06384353     iterations=    15 aa    -0.271280         1.93628       -0.329245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46319276     iterations=    12 aa     0.904252        0.524348         1.84541    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.47425245     iterations=     7 aa    -0.793489        0.557796        0.348095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14687862     iterations=     8 aa    -0.105092        0.751097E-01    0.959119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21651327     iterations=    10 aa     0.760414E-01    -1.13748         1.13458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33464204     iterations=    11 aa     0.763854        0.971961       -0.130245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27050142     iterations=    16 aa     -1.30054         2.18603         1.76426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28348486     iterations=    21 aa    -0.618576E-01     1.05052         1.43858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09913978     iterations=     6 aa     -1.32937        -1.13068        0.797038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14687862     iterations=     8 aa    -0.706624E-01    0.102669        0.265110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15392532     iterations=     9 aa    -0.227738       -0.434422        -2.73352    
guidesymopt> BEST orientation guidesym value     -22.47425245     for aa    -0.7934886415        0.5577957212        0.3480954820     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6645543     RMS=    0.7997177246E-02
guidesymcheck> mean and sd:         0.2024151917        0.2793474791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.0701253374        1.0701253374       -3.0774729964
guidesymcheck> mean and sd:         0.1963702622        0.2691165234 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9386 E=    -120.665673202267     steps=   56 RMS= 0.46775E-02 Markov E=    -120.664554288244     t=      575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9387 E=    -120.257949453262     steps=   83 RMS= 0.74762E-02 Markov E=    -120.665673202267     t=      575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9388 E=    -120.218546698608     steps=  103 RMS= 0.60444E-02 Markov E=    -120.665673202267     t=      575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9389 E=    -120.673904965328     steps=   64 RMS= 0.76482E-02 Markov E=    -120.665673202267     t=      575.9
guidesymopt> initial guidesym value for identity orientation=    -19.85863121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.49576402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13496938     iterations=     9 aa    -0.154493       -0.451343        -2.41359    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50062070     iterations=    10 aa     -1.60223        -2.12992         1.34522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74182601     iterations=    12 aa      2.25463        0.303422E-01    0.139558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27143380     iterations=    13 aa    -0.132550E-01    -1.12256        0.995795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20598578     iterations=    14 aa     -2.47125        0.935870       -0.740914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20598578     iterations=     8 aa     0.674017       -0.578651        -2.43189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19030786     iterations=     7 aa     -1.13101        0.621152       -0.396987    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.49576402     iterations=    14 aa      2.36023        0.321584         1.00524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05616609     iterations=     7 aa      1.47535         1.17577       -0.957684    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.49576402     iterations=    11 aa     -1.08799       -0.829443         2.59520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30502719     iterations=    11 aa     0.578397        0.752373        0.610594E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09240572     iterations=    12 aa     -1.67628        0.356791       -0.561582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26596956     iterations=    19 aa     0.735841         1.87549        0.813438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35976308     iterations=    13 aa     -2.17944         1.86216         1.08818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50062070     iterations=    13 aa    -0.317829        -1.23727        -2.43270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32497748     iterations=    11 aa     0.940458        0.774985       -0.505420    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.49576402     iterations=    19 aa     0.598447E-01     1.07291        -1.50692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40892737     iterations=    18 aa    -0.903153        0.445036        -2.13159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13577378     iterations=    12 aa     -1.43403         1.58583        0.411893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13018183     iterations=    10 aa    -0.111499       -0.212085        -1.76886    
guidesymopt> BEST orientation guidesym value     -22.49576402     for aa      2.360225482        0.3215836609         1.005239182     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6739050     RMS=    0.7648181807E-02
guidesymcheck> mean and sd:         0.1989345963        0.2736820377 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.0816017758        1.0816017758       -3.4526936033
guidesymcheck> mean and sd:         0.2054575329        0.2832033701 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.0678378181        1.5022456692       -3.1133408355
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9390 E=    -118.376470166296     steps=   80 RMS= 0.79719E-02 Markov E=    -120.673904965328     t=      576.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9391 E=    -120.444756289444     steps=   90 RMS= 0.68041E-02 Markov E=    -120.673904965328     t=      576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9392 E=    -120.391186949300     steps=   95 RMS= 0.76119E-02 Markov E=    -120.673904965328     t=      576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9393 E=    -120.610225262508     steps=  100 RMS= 0.69184E-02 Markov E=    -120.673904965328     t=      576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9394 E=    -120.675787070584     steps=   86 RMS= 0.61934E-02 Markov E=    -120.673904965328     t=      576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9395 E=    -120.688743922587     steps=  116 RMS= 0.75856E-02 Markov E=    -120.675787070584     t=      576.3
guidesymopt> initial guidesym value for identity orientation=    -19.72958519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.28962188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77786953     iterations=     8 aa    -0.425485        -2.52981       -0.396045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07658668     iterations=    17 aa     -1.31396       -0.319457         1.04322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21539718     iterations=     7 aa      1.40154       -0.392250       -0.494697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77786953     iterations=    11 aa     -1.35107        -2.29315       -0.653355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93145841     iterations=     9 aa     0.423467         2.93713       -0.364598    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01803726     iterations=     8 aa     -1.97453        0.831492       -0.969791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09197528     iterations=     8 aa     0.912116E-01   -0.549077        -1.45841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02032879     iterations=     7 aa     -1.30196        0.437787        0.535584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79472804     iterations=     9 aa    -0.671231        0.230186       -0.646239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33839212     iterations=    17 aa      2.13196        0.501170       -0.688830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89624481     iterations=    14 aa     -1.74605        0.621664         1.71170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01803726     iterations=    10 aa     0.288541         1.29104         1.69485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07658668     iterations=    14 aa      1.66291       -0.843227       -0.133620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86188634     iterations=     6 aa     -2.19051        -1.10652        -1.55892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77786953     iterations=     8 aa    -0.790357        0.435418E-01     2.27198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34850674     iterations=    15 aa    -0.595387       -0.704470        0.352391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79472804     iterations=     9 aa    -0.482452        0.644659        -1.78405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30338132     iterations=    18 aa     -1.44089        -1.37865       -0.342015    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.28962188     iterations=     9 aa      1.40581        -1.65532       -0.115273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66507443     iterations=    22 aa      2.75760       -0.699123         1.15044    
guidesymopt> BEST orientation guidesym value     -22.28962188     for aa      1.405812774        -1.655318946       -0.1152726110     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6887439     RMS=    0.7585561967E-02
guidesymcheck> mean and sd:         0.2269744080        0.3266610882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7788791802        1.7788791802       -3.2642918196
guidesymcheck> mean and sd:         0.2096936555        0.2757909840 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.1658050802        2.9446842605       -3.2642918196
      14        1.1663260077        1.1681611998       -3.4646809184
guidesymcheck> suggest replacing atom       14 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9396 E=     -120.9767097514 steps=   85 RMS= 0.63172E-02                               t=      576.4
guidesymcheck> suggest replacing atom       42 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9397 E=     -119.9978452390 steps=  102 RMS= 0.75446E-02                               t=      576.4
guidesymcheck> new minimum improves the energy from     -120.6887439     to     -120.9767098    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9398 E=    -119.799177413221     steps=   64 RMS= 0.56913E-02 Markov E=    -120.976709751444     t=      576.5
guidesymopt> initial guidesym value for identity orientation=    -19.75816641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22375674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40555478     iterations=    12 aa     -2.32021        0.702469        -1.09003    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22375674     iterations=     9 aa     -1.10396       -0.678638         2.36795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85084044     iterations=    11 aa    -0.438740        0.779975        -2.33614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21157674     iterations=    10 aa     0.493692         2.49729       -0.763235    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72164745     iterations=     9 aa    -0.967755        -1.19181        0.946335    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15457752     iterations=    14 aa     -1.92834       -0.695465       -0.840964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55001395     iterations=     9 aa    -0.934267        0.784079        -2.58775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72164745     iterations=     5 aa      1.43825        -1.29897        -1.49699    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22375674     iterations=    16 aa     -1.16321        -2.27728        -1.29645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40555478     iterations=    12 aa    -0.809290        -2.07143        0.521113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80659828     iterations=     8 aa     -1.09688       -0.500823        0.211787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40555478     iterations=    10 aa    -0.421893        -2.23211        0.719995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10974013     iterations=     8 aa     0.774575        -1.39075        -2.58599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10974013     iterations=     7 aa     -2.04316       -0.278271       -0.387975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55001395     iterations=    14 aa      2.39120       -0.755206       -0.997184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22839151     iterations=    18 aa     -1.90827         2.45198        0.536424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22839151     iterations=    12 aa    -0.221688       -0.265099        0.488223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85505592     iterations=    10 aa      1.80653       -0.269047         1.18389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55001395     iterations=     9 aa      2.17124        -1.59053        -1.22289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01275569     iterations=     9 aa     -1.30291        -1.21679         1.09514    
guidesymopt> BEST orientation guidesym value     -21.22375674     for aa     -1.568416471        -2.155797675        -1.399502839     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7991774     RMS=    0.5691297608E-02
guidesymcheck> mean and sd:         0.3533646671        0.3685249239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6963847329        1.6963847329       -3.7149688060
guidesymcheck> mean and sd:         0.3211740066        0.2942096855 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.2534229699        2.6533015501       -3.6983172103
      11        1.3827299322        2.5593732985       -2.9158720911
guidesymcheck> suggest replacing atom       11 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9399 E=     -120.1418358472 steps=  106 RMS= 0.74960E-02                               t=      576.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9400 E=     -119.2583541682 steps=  115 RMS= 0.64255E-02                               t=      576.6
guidesymcheck> new minimum improves the energy from     -119.7991774     to     -120.1418358    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9401 E=    -119.138316954184     steps=  107 RMS= 0.66586E-02 Markov E=    -120.141835847205     t=      576.7
guidesymopt> initial guidesym value for identity orientation=    -19.60048385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02988352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18055469     iterations=    26 aa      1.94816         2.11924        -1.31622    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29773645     iterations=    13 aa      1.01391        -1.96962       -0.345073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22322563     iterations=    10 aa      1.42019         1.56360       -0.975281E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29773645     iterations=    12 aa     0.489720        -2.21315       -0.623628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85459587     iterations=    10 aa    -0.432542        -1.85794        0.183251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89992422     iterations=    14 aa     -1.72856         1.18782         1.65421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83194004     iterations=    12 aa      1.78574       -0.884662         1.90015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99115480     iterations=     9 aa    -0.780285E-01   -0.343265         1.17669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78382205     iterations=    19 aa    -0.911303E-01    0.841468E-01     1.72688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89992422     iterations=    18 aa      1.63885       -0.816666         2.10837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73910540     iterations=    12 aa      2.55884         1.02976       -0.456208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89992422     iterations=    20 aa    -0.505772         1.72638        0.753087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18055469     iterations=    10 aa     0.359326       -0.808295       -0.819464    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29773645     iterations=     8 aa      2.07916       -0.813213        0.460562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18055469     iterations=    17 aa     -1.46617         1.75810       -0.167654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22731580     iterations=    16 aa     -2.21810         1.24639        -1.18376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74646686     iterations=     9 aa    -0.478500        -1.15342       -0.885269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78382205     iterations=    11 aa     -1.31777        -2.74034       -0.660823E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20146108     iterations=    11 aa      1.56643         1.69959        0.103364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18055469     iterations=    12 aa     0.959299        0.540404         2.26693    
guidesymopt> BEST orientation guidesym value     -21.29773645     for aa      2.079156976       -0.8132131381        0.4605617945     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1418358     RMS=    0.6658568505E-02
guidesymcheck> mean and sd:         0.3120437562        0.2992573124 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.2731342699        1.2731342699       -3.1987147207
       6        1.3290876773        1.3290876773       -3.5384251221
guidesymcheck> suggest replacing atom        6 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9402 E=     -118.8899093442 steps=   52 RMS= 0.74765E-02                               t=      576.8
guidesymcheck> suggest replacing atom       15 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9403 E=     -119.8643377299 steps=   53 RMS= 0.79654E-02                               t=      576.8
guidesymcheck> mean and sd:         0.2920147299        0.2823520979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7529076997        2.1550614374       -1.9047190797
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9404 E=    -119.751500238195     steps=   64 RMS= 0.79876E-02 Markov E=    -120.141835847205     t=      576.8
guidesymopt> initial guidesym value for identity orientation=    -19.81161318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34428736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92540253     iterations=     9 aa     -1.04501         2.82231        0.230079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34428736     iterations=    18 aa     0.149768        -1.13928        -1.20788    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.60393491     iterations=    14 aa      1.85284         2.24274         1.49087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36373050     iterations=    12 aa     0.587415        0.686200        0.391110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04876970     iterations=    12 aa      1.04601       -0.423786E-01   -0.820144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36373050     iterations=    11 aa     0.950212        0.435067E-01    -1.12772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75433305     iterations=    12 aa    -0.812335E-01   -0.653118        -2.01089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18592296     iterations=    13 aa     0.174095        -1.16920         1.58783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78411923     iterations=    12 aa     -2.20844        -1.53454        0.713347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72090530     iterations=     8 aa     0.207743        -1.83811        0.666850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18592296     iterations=     9 aa     -1.94125         1.87150         1.55262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10553561     iterations=    10 aa     -2.75786        -1.36291        0.328447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36373050     iterations=    15 aa     -1.67189        -1.49963        0.844670E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79931957     iterations=    30 aa      2.08992        -2.06607        0.120033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18592296     iterations=    26 aa     0.877866        -1.13332         2.45063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90032883     iterations=    10 aa      1.23163         1.05139        -1.95355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27450525     iterations=     6 aa      1.28704         1.89866        0.276387    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.60393491     iterations=    20 aa     -1.11729       -0.292902         1.97461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.54910991     iterations=    10 aa     0.146743        -2.22675        0.139191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78411923     iterations=    11 aa     0.223812         1.03478         3.22751    
guidesymopt> BEST orientation guidesym value     -21.60393491     for aa      1.852840212         2.242739402         1.490866135     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7515002     RMS=    0.7987635273E-02
guidesymcheck> mean and sd:         0.2844419791        0.2771782807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.1451762095        1.1451762095       -3.3113029128
guidesymcheck> mean and sd:         0.2717323980        0.2714515940 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      30        1.0988617066        1.2473602893       -3.8208003772
      61        1.1284861107        1.9041221090       -3.5993606816
      20        1.3606770754        1.3847129013       -3.5159356605
guidesymcheck> suggest replacing atom       20 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9405 E=     -119.0619047736 steps=   91 RMS= 0.68969E-02                               t=      576.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9406 E=     -119.1596069318 steps=   69 RMS= 0.58310E-02                               t=      577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9407 E=    -118.694193214788     steps=  165 RMS= 0.59460E-02 Markov E=    -119.751500238195     t=      577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9408 E=    -119.312729309226     steps=  111 RMS= 0.74119E-02 Markov E=    -119.751500238195     t=      577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9409 E=    -119.946460453815     steps=   96 RMS= 0.66839E-02 Markov E=    -119.751500238195     t=      577.2
guidesymopt> initial guidesym value for identity orientation=    -19.74290538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32478602    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32478602     iterations=    13 aa      1.41921        -2.75870        -1.58295    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54584595     iterations=    11 aa      1.22083        0.455530         2.02547    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70811331     iterations=    12 aa    -0.229914E-01    -1.02330         2.60156    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49206808     iterations=    14 aa    -0.319986        0.957681       -0.787814    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.49206808     iterations=    15 aa     -1.11414       -0.100776         1.65231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97297598     iterations=     8 aa     -1.42443        -1.21829        0.306116E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54584595     iterations=    18 aa     -2.26761       -0.393080         1.10103    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.49206808     iterations=    13 aa      2.19807         1.46939         1.39323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24759499     iterations=    14 aa    -0.105109E-01     1.84392         2.24904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24759499     iterations=    15 aa      1.26845       -0.709525        -1.10786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54584595     iterations=    19 aa      1.07154       -0.276275        0.960872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54584595     iterations=    10 aa     -1.57252         1.36715        0.849730E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29426420     iterations=    12 aa    -0.704316         1.10089         2.64050    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.49206808     iterations=     9 aa      2.35661        0.559782         1.12316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24759499     iterations=    17 aa     -1.71499        0.679923       -0.760561    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49206808     iterations=    10 aa    -0.708921        0.678723        0.100901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24759499     iterations=    11 aa      1.30408       -0.588475       -0.967179    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49206808     iterations=    15 aa     -1.00731        0.238948         1.07157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10346639     iterations=    17 aa      1.12893         2.81419       -0.282826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97297598     iterations=     8 aa    -0.543840         1.49095         2.02508    
guidesymopt> BEST orientation guidesym value     -21.49206808     for aa      2.356614448        0.5597819811         1.123155141     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9464605     RMS=    0.6683918812E-02
guidesymcheck> mean and sd:         0.3385207642        0.3727549984 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5031601072        1.5031601072       -3.3431925952
      14        2.1997225142        2.1997225142       -3.2160149550
guidesymcheck> suggest replacing atom       14 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9410 E=     -118.9384716117 steps=   63 RMS= 0.72923E-02                               t=      577.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9411 E=     -118.9363788563 steps=   71 RMS= 0.78196E-02                               t=      577.3
guidesymcheck> mean and sd:         0.3139401789        0.2886434104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.2098973881        1.5746074617       -3.6517895495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9412 E=    -120.104460125711     steps=  122 RMS= 0.67061E-02 Markov E=    -119.946460453815     t=      577.3
guidesymopt> initial guidesym value for identity orientation=    -19.73845509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39992253    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00308630     iterations=    17 aa    -0.568668        0.762656       -0.189621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94346617     iterations=    11 aa     -1.65312       -0.866987        0.964066E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20414681     iterations=     7 aa     0.826370        -1.39752         2.59068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11882281     iterations=    13 aa     0.365614       -0.571331         2.65369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06637489     iterations=     9 aa     0.817779       -0.313067E-01    -1.43077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98495528     iterations=     9 aa     0.463769         2.01938         2.25031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46541714     iterations=    11 aa     -2.19767        0.743359        0.828533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37501008     iterations=    18 aa      1.20274         2.31410        -1.06236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37414662     iterations=    12 aa     0.567784        0.934012        0.479937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39992253     iterations=    12 aa      1.13502         2.10790        0.452072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99938829     iterations=    13 aa     -1.41387       -0.457591         1.01143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46541714     iterations=    26 aa     -2.52103       -0.363664         1.24275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39992253     iterations=    18 aa    -0.862610        0.396378        -1.95268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37414662     iterations=    10 aa     0.581902        0.923642        0.451222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37414662     iterations=    12 aa     0.210187         1.13001         1.12661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59768991     iterations=    10 aa    -0.501779        0.638259         1.45026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97028780     iterations=    11 aa      1.43737         2.59561       -0.130205    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00308630     iterations=    23 aa     0.525210         1.07772        -2.17073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60185220     iterations=     8 aa     0.373281       -0.822687         1.10886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59768991     iterations=     7 aa    -0.181619        0.729925        0.649425    
guidesymopt> BEST orientation guidesym value     -21.00308630     for aa     0.5252097727         1.077718562        -2.170733682     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1044601     RMS=    0.6706082729E-02
guidesymcheck> mean and sd:         0.3544442652        0.3673496795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6196358389        1.6196358389       -3.6885787237
      20        1.6454550752        1.6454550752       -2.8715757476
guidesymcheck> suggest replacing atom       20 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9413 E=     -120.6307685169 steps=   64 RMS= 0.69621E-02                               t=      577.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9414 E=     -119.2411967809 steps=  101 RMS= 0.72272E-02                               t=      577.5
guidesymcheck> mean and sd:         0.3740160745        0.3897542006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9195642832        3.0905386849       -3.2511719172
guidesymcheck> new minimum improves the energy from     -120.1044601     to     -120.6307685    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9415 E=    -119.497961391874     steps=   68 RMS= 0.75120E-02 Markov E=    -120.630768516937     t=      577.5
guidesymopt> initial guidesym value for identity orientation=    -19.59613363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20983526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78259258     iterations=     9 aa     -1.42810        -1.22218         1.27495    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20983526     iterations=    11 aa     0.573831       -0.834579        0.234903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79515577     iterations=    13 aa    -0.887600        -3.10828        0.134743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79515577     iterations=    12 aa     0.122536       -0.580858E-01     1.35854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96300609     iterations=    13 aa     -2.43329        -1.21765         1.17437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91417576     iterations=    18 aa     -1.86450         1.29180        -1.13320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91417576     iterations=    15 aa     -2.04474       -0.244618       -0.292862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15526583     iterations=    11 aa     -2.24414       -0.366280       -0.570013    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.22627094     iterations=    14 aa     0.124387       -0.952601         1.98743    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.25524477     iterations=    20 aa     -2.14814       -0.843544E-01   -0.947482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99049132     iterations=     8 aa    -0.997663       -0.916696       -0.892206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20983526     iterations=    14 aa     -2.48659       -0.938567         1.46033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20983526     iterations=    14 aa     0.162871        -1.01283       -0.573512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81650764     iterations=    18 aa    -0.256206        -2.11750        -1.57309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78259258     iterations=     8 aa     -1.01000         1.55779        -1.20026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22627094     iterations=    13 aa      1.30449         1.97774        0.340073    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.25524477     iterations=    25 aa    -0.715824         1.27568         2.20423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00002922     iterations=     6 aa      1.83717        0.974457       -0.576529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12058506     iterations=    12 aa      1.90611        -1.50414        -1.42682    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79515577     iterations=     8 aa    -0.682563E-01   -0.128742        -1.86806    
guidesymopt> BEST orientation guidesym value     -20.25524477     for aa    -0.7158235239         1.275678757         2.204234705     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6307685     RMS=    0.7512046636E-02
guidesymcheck> mean and sd:         0.4628213149        0.3407914873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5042124600        0.4341019223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.4261053718        3.7876259047       -3.5042602193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9416 E=    -119.872656987440     steps=   86 RMS= 0.78860E-02 Markov E=    -120.630768516937     t=      577.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9417 E=    -120.419596832112     steps=   93 RMS= 0.52939E-02 Markov E=    -120.630768516937     t=      577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9418 E=    -118.602482623453     steps=  127 RMS= 0.51429E-02 Markov E=    -120.630768516937     t=      577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9419 E=    -120.638183974192     steps=   73 RMS= 0.77415E-02 Markov E=    -120.630768516937     t=      577.8
guidesymopt> initial guidesym value for identity orientation=    -19.86034436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51739631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11322841     iterations=     8 aa     0.634464         1.67121       -0.145158    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00232045     iterations=    14 aa     -1.58240        -2.09883        -1.33967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34077189     iterations=    17 aa     0.981077         2.28784       -0.923011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96016411     iterations=    11 aa     -2.85009         1.06298        0.151717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69029876     iterations=    11 aa    -0.633803         1.15007        -1.61897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96533123     iterations=     8 aa      1.27932       -0.677205       -0.650952    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00232045     iterations=     7 aa    -0.374834        -2.32920       -0.944090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96329348     iterations=     9 aa    -0.328847        -2.14008        -1.62985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30171520     iterations=    13 aa     0.176639         2.25436       -0.687656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94380396     iterations=    10 aa     0.128598        -1.68255       -0.460238E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34077189     iterations=     9 aa     0.971501       -0.112167         1.69497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11863553     iterations=    12 aa     -1.97567         1.45436        0.171689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11322841     iterations=    14 aa      1.81890        0.783107        -1.25206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34077189     iterations=    13 aa    -0.254473       -0.917411        -1.52233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56686567     iterations=    14 aa    -0.186250E-01    -2.17792        0.890983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08875661     iterations=    12 aa      2.24768        -1.38987        -1.67780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96016411     iterations=     8 aa     -1.46134        -2.87498        0.172214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11863553     iterations=    14 aa     -2.37092        -1.60461         1.02726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51739631     iterations=    22 aa     -1.71455         2.29219        -1.33514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96016411     iterations=     8 aa     -3.08139       -0.321990E-01    0.196648    
guidesymopt> BEST orientation guidesym value     -21.00232045     for aa    -0.3748340017        -2.329199804       -0.9440900145     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6381840     RMS=    0.7741472916E-02
guidesymcheck> mean and sd:         0.3684381539        0.3332568789 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.5060612525        1.5060612525       -3.7911108380
      46        1.6921817246        1.6921817246       -2.9151277531
guidesymcheck> suggest replacing atom       46 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9420 E=     -119.9143059018 steps=   72 RMS= 0.51028E-02                               t=      577.9
guidesymcheck> suggest replacing atom       40 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9421 E=     -120.6589700708 steps=   72 RMS= 0.66082E-02                               t=      577.9
guidesymcheck> mean and sd:         0.3427547467        0.2692026955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.2226679041        1.9937129934       -3.8624342898
guidesymcheck> new minimum improves the energy from     -120.6381840     to     -120.6589701    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9422 E=    -119.886169374096     steps=   71 RMS= 0.73769E-02 Markov E=    -120.658970070807     t=      577.9
guidesymopt> initial guidesym value for identity orientation=    -19.81553311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00520183    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30572041     iterations=    24 aa      1.75952        0.984952       -0.170389    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69662675     iterations=    15 aa      2.02965         1.29891        -1.96990    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00520183     iterations=    11 aa    -0.866499        -2.28751        -1.12770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80437432     iterations=     8 aa    -0.317519        -1.38708        -2.53885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71382210     iterations=     7 aa    -0.563009        -1.44219         2.27851    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00520183     iterations=    11 aa     0.950646        -1.97330       -0.297072    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00520183     iterations=    10 aa    -0.876791        0.457057        0.698675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08250015     iterations=    19 aa     -1.86797        0.358040        -2.34276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30572041     iterations=    12 aa     0.825394         1.90351        0.650176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95064275     iterations=    17 aa      2.26332        0.137015         2.02806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30572041     iterations=    11 aa     0.465060         2.07879        0.876014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30572041     iterations=    31 aa    -0.215605        -1.21254         1.32630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75413552     iterations=     8 aa     0.858705         2.49610       -0.180967E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00356717     iterations=     9 aa      1.28701       -0.667974       -0.602432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29496128     iterations=    12 aa     0.124555        -1.14558         2.16221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30572041     iterations=    13 aa     -1.11846       -0.290980       -0.692994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85020305     iterations=    14 aa      1.35749         1.92605       -0.119695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75403725     iterations=     8 aa    -0.709329         2.62235        -1.32959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.43972615     iterations=    13 aa      1.13523        0.195898        -2.42880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30572041     iterations=     8 aa     -1.06899         1.20594        -2.53579    
guidesymopt> BEST orientation guidesym value     -21.00520183     for aa     0.9506459155        -1.973298335       -0.2970719441     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6589701     RMS=    0.7376945289E-02
guidesymcheck> mean and sd:         0.3648413259        0.3281057981 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4344898494        1.4344898494       -3.7696697937
      46        1.6957898739        1.6957898739       -2.9383527108
guidesymcheck> suggest replacing atom       46 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9423 E=     -119.9119544112 steps=   67 RMS= 0.75027E-02                               t=      578.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9424 E=     -120.6585058182 steps=   62 RMS= 0.69893E-02                               t=      578.0
guidesymcheck> mean and sd:         0.3337438301        0.2563280771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.1542599872        1.8191741486       -3.8411489588
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9425 E=    -119.374009260800     steps=  100 RMS= 0.70833E-02 Markov E=    -120.658970070807     t=      578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9426 E=    -118.796092639398     steps=  113 RMS= 0.73952E-02 Markov E=    -120.658970070807     t=      578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9427 E=    -120.857828353363     steps=   88 RMS= 0.69527E-02 Markov E=    -120.658970070807     t=      578.2
guidesymopt> initial guidesym value for identity orientation=    -19.67492061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16644595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83884445     iterations=    16 aa     0.404535        0.243796         3.03599    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48687245     iterations=    17 aa      1.05855        0.287699       -0.971556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.56137416     iterations=    10 aa     -1.29604        0.893656        0.716351    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89532312     iterations=    11 aa     -1.15736       -0.311022         1.96890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37425879     iterations=    11 aa      3.06455        0.899723        -1.40257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16644595     iterations=    13 aa     -1.06550       -0.324967       -0.573539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.53192201     iterations=     8 aa     0.926229E-01    -1.93832        0.194179    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89532312     iterations=    10 aa      1.70938        -1.31738        0.199196    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89532312     iterations=     9 aa    -0.253547        0.996829       -0.902126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48687245     iterations=    17 aa    -0.571741        -2.07276        0.594536    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89532312     iterations=    12 aa    -0.971065        0.338799        0.901005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48687245     iterations=    24 aa      1.10556        0.174755        -1.16562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.53192201     iterations=    12 aa    -0.280808E-01     1.20828        0.212474    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89532312     iterations=     9 aa      1.97948         1.98255         1.51121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48687245     iterations=    10 aa     0.736035        0.747215       -0.187059E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00554032     iterations=    16 aa    -0.584015         1.96297        -1.56876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83884445     iterations=    29 aa     0.152051       -0.268639       -0.123577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48687245     iterations=    18 aa      1.05096        -2.21406         1.32675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96450216     iterations=     9 aa      1.26848         1.37277       -0.641797    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89532312     iterations=     7 aa    -0.436184E-01    -2.28558       -0.851648    
guidesymopt> BEST orientation guidesym value     -20.89532312     for aa    -0.4361840920E-01    -2.285582049       -0.8516482048     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8578284     RMS=    0.6952703181E-02
guidesymcheck> mean and sd:         0.3992675047        0.3831882712 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        1.5652902313        1.5652902313       -3.4727607695
      42        1.5866172738        1.5866172738       -3.3658254344
      46        1.7516412181        1.7516412181       -2.9868900609
guidesymcheck> suggest replacing atom       46 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9428 E=     -119.7868815427 steps=   42 RMS= 0.71022E-02                               t=      578.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9429 E=     -119.9928620843 steps=   96 RMS= 0.76704E-02                               t=      578.3
guidesymcheck> mean and sd:         0.3510547023        0.2680002413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.2438472044        1.3828775377       -3.0604110319
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9430 E=    -119.271594225184     steps=  131 RMS= 0.71886E-02 Markov E=    -120.857828353363     t=      578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9431 E=    -120.951766171308     steps=  113 RMS= 0.63562E-02 Markov E=    -120.857828353363     t=      578.5
guidesymopt> initial guidesym value for identity orientation=    -19.77953540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61884376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10163365     iterations=    11 aa      1.49000        0.291282         2.21550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08873009     iterations=    15 aa      1.28736         2.12763        0.353270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95992046     iterations=    13 aa     0.340453        -1.50416        -1.89906    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61884376     iterations=    10 aa     0.582681        0.784790        0.227832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94478187     iterations=    11 aa    -0.814675        -2.30624        -1.17869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95992046     iterations=     7 aa     0.581197        -1.32966        -1.59784    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61884376     iterations=    12 aa     -2.09151         1.73874        -1.43879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26985903     iterations=    13 aa     -2.63657       -0.720792         1.17284    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94478187     iterations=     4 aa    -0.987941        0.291190        0.943042    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94478187     iterations=    13 aa     0.731512         1.11177        -2.41155    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94478187     iterations=    14 aa    -0.503043        0.860614       -0.439260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86472882     iterations=     9 aa     0.141263         1.84920        0.345516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92883676     iterations=    14 aa     -1.22263         1.30655       -0.951034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61884376     iterations=    17 aa     0.771321        0.601847       -0.267726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86472882     iterations=    18 aa    -0.987843         1.74853         1.13582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26985903     iterations=     8 aa     0.593336       -0.593817        0.581300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22346771     iterations=     9 aa     -1.02105         1.23783        -2.58081    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94478187     iterations=    10 aa    -0.958598        0.349079        0.829151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22346771     iterations=    22 aa    -0.431058        -1.08365         1.00277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22346771     iterations=     9 aa    -0.582252         2.30710         1.37021    
guidesymopt> BEST orientation guidesym value     -20.94478187     for aa    -0.9585981759        0.3490789918        0.8291507969     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9517662     RMS=    0.6356209728E-02
guidesymcheck> mean and sd:         0.3705796204        0.3304227583 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4039601286        0.4062315656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7250799830        3.0123274211       -3.4787954460
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9432 E=    -119.842661103338     steps=  103 RMS= 0.79028E-02 Markov E=    -120.951766171308     t=      578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9433 E=    -120.723970984687     steps=   69 RMS= 0.64033E-02 Markov E=    -120.951766171308     t=      578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9434 E=    -120.878493181993     steps=   72 RMS= 0.48289E-02 Markov E=    -120.951766171308     t=      578.6
guidesymopt> initial guidesym value for identity orientation=    -20.01843226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15353372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12944241     iterations=    11 aa      3.15617       -0.651426        0.363426E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01439560     iterations=     9 aa      2.15550         2.26055        0.325913    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15353372     iterations=    15 aa    -0.878457        0.494283        0.506197    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15353372     iterations=    23 aa    -0.168774        -2.31020       -0.950067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58035396     iterations=    11 aa     0.928811        0.344361       -0.890634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41980156     iterations=    10 aa     0.737344       -0.574079       -0.292617E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20776993     iterations=    17 aa      1.55926         1.31101        0.762462E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97088477     iterations=    10 aa     0.612898E-01     2.31646        0.370154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41980156     iterations=    15 aa    -0.761665         2.15406       -0.636636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09306759     iterations=     8 aa      1.19138       -0.993765        -1.61993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24936196     iterations=    27 aa    -0.753037       -0.425760       -0.523312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40879866     iterations=    11 aa     0.900792       -0.353925        0.813635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41980156     iterations=     9 aa    -0.615928        -1.14905        -2.55386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09306759     iterations=    15 aa     -1.55357         1.31140        -1.35204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58035396     iterations=    16 aa     -2.39103        0.485452        -1.08794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33277386     iterations=    11 aa     -2.18130       -0.678979        0.747046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73928432     iterations=    18 aa    -0.523760        0.601833         1.84155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73928432     iterations=     8 aa     -2.85045        0.235423        -1.00392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85761012     iterations=    15 aa    -0.424339         1.47878        0.809703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58035396     iterations=     9 aa     0.428413        0.865779        0.502522    
guidesymopt> BEST orientation guidesym value     -21.15353372     for aa    -0.1687739677        -2.310196702       -0.9500673078     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8784932     RMS=    0.4828887911E-02
guidesymcheck> mean and sd:         0.3962222407        0.4175238985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0534375233        2.0534375233       -3.6124843766
guidesymcheck> mean and sd:         0.3617536757        0.3343268039 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.3732230950        1.8873899350       -3.0186344324
      14        1.3819778478        3.4354153711       -3.6124843766
guidesymcheck> suggest replacing atom       14 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9435 E=     -119.1654755635 steps=   47 RMS= 0.74595E-02                               t=      578.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9436 E=     -120.1596267631 steps=   75 RMS= 0.61669E-02                               t=      578.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9437 E=    -119.479760758010     steps=  189 RMS= 0.78404E-02 Markov E=    -120.878493181993     t=      578.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9438 E=    -120.406053502879     steps=   83 RMS= 0.75097E-02 Markov E=    -120.878493181993     t=      578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9439 E=    -120.448152891406     steps=   95 RMS= 0.72959E-02 Markov E=    -120.878493181993     t=      578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9440 E=    -119.941518361095     steps=   82 RMS= 0.41680E-02 Markov E=    -120.878493181993     t=      579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9441 E=    -119.961733490252     steps=   81 RMS= 0.57963E-02 Markov E=    -120.878493181993     t=      579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9442 E=    -119.452706359354     steps=   79 RMS= 0.55170E-02 Markov E=    -120.878493181993     t=      579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9443 E=    -120.829037050219     steps=  112 RMS= 0.79635E-02 Markov E=    -120.878493181993     t=      579.1
guidesymopt> initial guidesym value for identity orientation=    -19.98063965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45791196    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45791196     iterations=    14 aa      2.29921        0.161446       -0.610089    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45791196     iterations=    22 aa      1.25039         1.87964        0.370653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06903459     iterations=    10 aa     0.823978E-01    0.227728E-01   -0.243821    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45791196     iterations=     7 aa      2.10075        0.801703       -0.300969    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24343712     iterations=     9 aa     0.272038E-01     1.06847        -1.45136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45791196     iterations=    12 aa      1.37554         1.77770        0.294036    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24343712     iterations=    13 aa      1.08551         1.00446        -2.81549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64464884     iterations=    12 aa     -1.13140        0.862902        -1.25793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22968069     iterations=    13 aa     0.268580E-01    -1.23966         1.02954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45791196     iterations=     9 aa    -0.661119       -0.628487        0.220317    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24343712     iterations=    14 aa     0.279723         1.10645        -1.84734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24040464     iterations=    26 aa    -0.316470        -2.16275        -1.39230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06903459     iterations=    15 aa     0.745026E-01    0.419129E-01    0.241478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24040464     iterations=    19 aa      1.99562        0.752466         1.28246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95149054     iterations=    11 aa      1.75993        0.841894        -1.24129    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24343712     iterations=    31 aa    -0.539988        -2.34511        -1.05989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47996335     iterations=    14 aa     -2.02257         1.02048        0.667914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95149054     iterations=    11 aa    -0.868491        -1.11429       -0.702487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43501168     iterations=    12 aa     0.452403        -1.01402         2.23050    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24343712     iterations=    20 aa     -1.11306       -0.680497         2.42444    
guidesymopt> BEST orientation guidesym value     -21.24343712     for aa     0.2797234294         1.106447257        -1.847336013     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8290371     RMS=    0.7963495814E-02
guidesymcheck> mean and sd:         0.3388869949        0.2958841952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.2983529032        1.2983529032       -3.5009096799
guidesymcheck> mean and sd:         0.3515370272        0.3366813740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7608179325        2.6903716396       -3.5787568076
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9444 E=    -119.285269540707     steps=   64 RMS= 0.54031E-02 Markov E=    -120.829037050219     t=      579.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9445 E=    -119.271976570437     steps=   78 RMS= 0.65936E-02 Markov E=    -120.829037050219     t=      579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9446 E=    -118.924174419191     steps=  122 RMS= 0.59571E-02 Markov E=    -120.829037050219     t=      579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9447 E=    -120.094449107872     steps=   87 RMS= 0.59886E-02 Markov E=    -120.829037050219     t=      579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9448 E=    -120.392519426359     steps=   99 RMS= 0.72012E-02 Markov E=    -120.829037050219     t=      579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9449 E=    -120.603954623254     steps=   95 RMS= 0.63444E-02 Markov E=    -120.829037050219     t=      579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9450 E=    -120.365490390510     steps=  102 RMS= 0.73544E-02 Markov E=    -120.829037050219     t=      579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9451 E=    -120.827400240136     steps=   83 RMS= 0.61754E-02 Markov E=    -120.829037050219     t=      579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9452 E=    -118.995416673702     steps=   84 RMS= 0.79211E-02 Markov E=    -120.827400240136     t=      579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9453 E=    -119.558725392656     steps=   84 RMS= 0.57668E-02 Markov E=    -120.827400240136     t=      579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9454 E=    -119.000400480164     steps=  144 RMS= 0.71192E-02 Markov E=    -120.827400240136     t=      579.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9455 E=    -120.392600639513     steps=  113 RMS= 0.72488E-02 Markov E=    -120.827400240136     t=      579.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9456 E=    -119.576556574514     steps=  174 RMS= 0.71605E-02 Markov E=    -120.827400240136     t=      580.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9457 E=    -120.335247350530     steps=   68 RMS= 0.74616E-02 Markov E=    -120.827400240136     t=      580.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9458 E=    -120.565276720536     steps=   93 RMS= 0.77804E-02 Markov E=    -120.827400240136     t=      580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9459 E=    -119.956410390289     steps=   61 RMS= 0.68774E-02 Markov E=    -120.827400240136     t=      580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9460 E=    -120.104595512771     steps=   98 RMS= 0.77268E-02 Markov E=    -120.827400240136     t=      580.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9461 E=    -119.529524551750     steps=  104 RMS= 0.79751E-02 Markov E=    -120.827400240136     t=      580.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9462 E=    -120.653681458606     steps=  122 RMS= 0.76665E-02 Markov E=    -120.827400240136     t=      580.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9463 E=    -120.327111496596     steps=   70 RMS= 0.62654E-02 Markov E=    -120.827400240136     t=      580.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9464 E=    -118.957204691966     steps=  132 RMS= 0.79549E-02 Markov E=    -120.827400240136     t=      580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9465 E=    -120.817087287828     steps=   85 RMS= 0.63661E-02 Markov E=    -120.827400240136     t=      580.4
guidesymopt> initial guidesym value for identity orientation=    -19.84371600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43948592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27240252     iterations=    10 aa     0.919857       -0.305799        0.993328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90702147     iterations=    10 aa     -2.71312         1.45982       -0.551685E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05682789     iterations=    11 aa     -1.65883       -0.885310        0.716153    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52443806     iterations=    13 aa     0.847712        0.341704       -0.842526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62780164     iterations=    16 aa     -2.81780       -0.310203       -0.943292    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21260980     iterations=    10 aa      2.34859        0.138768        0.945954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43948592     iterations=    10 aa      1.70837         1.49572        0.958002E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19400903     iterations=    10 aa    -0.958111         1.30994         2.13537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26889881     iterations=    10 aa    -0.148426        -1.02083        -1.21893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43948592     iterations=    15 aa    -0.215751E-01    -1.00086         1.70870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27240252     iterations=    15 aa     0.897173       -0.346671        0.905423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27240252     iterations=    18 aa     0.291899         2.35750       -0.879978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90702147     iterations=    16 aa      3.11923        0.758819       -0.218518E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05682789     iterations=    10 aa     0.262859        -2.59268         2.01136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07491247     iterations=    11 aa      1.42541        -1.11252         1.08743    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43948592     iterations=    14 aa    -0.827501E-01   -0.979306         1.59420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26376636     iterations=    10 aa    -0.912602       -0.660368        0.358230E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43948592     iterations=    30 aa     0.325953        -1.07518         2.27573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52443806     iterations=    13 aa     0.211893E-01    0.959725         1.32636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27240252     iterations=    11 aa     -1.23111       -0.850960        -2.98001    
guidesymopt> BEST orientation guidesym value     -21.21260980     for aa      2.348593810        0.1387681531        0.9459536274     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8170873     RMS=    0.6366095140E-02
guidesymcheck> mean and sd:         0.3508706175        0.3380028724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7143548308        1.7143548308       -3.4008696448
guidesymcheck> mean and sd:         0.3358763908        0.2983698755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3845591133        2.4729370904       -3.5357673823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9466 E=    -119.767150550304     steps=  136 RMS= 0.68140E-02 Markov E=    -120.817087287828     t=      580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9467 E=    -120.535439466258     steps=   65 RMS= 0.76156E-02 Markov E=    -120.817087287828     t=      580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9468 E=    -120.341800755056     steps=  120 RMS= 0.73631E-02 Markov E=    -120.817087287828     t=      580.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9469 E=    -119.710128183972     steps=   73 RMS= 0.78099E-02 Markov E=    -120.817087287828     t=      580.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9470 E=    -120.209971469616     steps=   65 RMS= 0.70920E-02 Markov E=    -120.817087287828     t=      580.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9471 E=    -119.316738763428     steps=  118 RMS= 0.66898E-02 Markov E=    -120.817087287828     t=      580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9472 E=    -120.515200288076     steps=  110 RMS= 0.68435E-02 Markov E=    -120.817087287828     t=      580.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9473 E=    -119.491175091303     steps=  150 RMS= 0.78915E-02 Markov E=    -120.817087287828     t=      581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9474 E=    -120.210519335792     steps=  126 RMS= 0.54361E-02 Markov E=    -120.817087287828     t=      581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9475 E=    -120.877966154624     steps=   83 RMS= 0.64503E-02 Markov E=    -120.817087287828     t=      581.1
guidesymopt> initial guidesym value for identity orientation=    -19.85111238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45526360    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45526360     iterations=    10 aa    -0.943199        0.266443        -1.68767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34469100     iterations=    21 aa     -2.22032        -1.88273         1.50525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51398953     iterations=    18 aa     0.638013        0.609357       -0.133959    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18715118     iterations=    17 aa    -0.624941         1.98124         1.06760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39496670     iterations=    12 aa     -1.41762         1.71778       -0.297525E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29865464     iterations=    15 aa      2.37356        0.211332        0.972538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51398953     iterations=    23 aa     0.986799       -0.927223        -2.87004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16778706     iterations=     6 aa      1.26478         1.12094        -1.63365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39496670     iterations=    13 aa      1.05509        0.112980         1.76701    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29865464     iterations=     9 aa     0.680528E-01     1.05493        -1.48597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51398953     iterations=    18 aa     0.878292        0.278416       -0.982577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65050173     iterations=     7 aa      1.87127         1.78725        0.955231    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29865464     iterations=    26 aa      2.38290        0.344262         1.02262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39496670     iterations=    11 aa    -0.620212         2.18415       -0.476309    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29865464     iterations=    10 aa     0.104990        -2.29950       -0.765342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19277517     iterations=    10 aa    -0.847688         1.33160         2.04651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90262762     iterations=    15 aa     0.298242        -3.16411        0.993219E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90262762     iterations=    11 aa      1.57314         2.72286       -0.114820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39496670     iterations=    19 aa     -2.12188        0.831056        0.518192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45526360     iterations=    16 aa      1.86793        -2.05905        -1.26437    
guidesymopt> BEST orientation guidesym value     -21.29865464     for aa     0.1049896558        -2.299495521       -0.7653416428     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8779662     RMS=    0.6450296584E-02
guidesymcheck> mean and sd:         0.3384880880        0.3329909595 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6464999231        1.6464999231       -3.4246863205
guidesymcheck> mean and sd:         0.3206719791        0.2963686566 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4503657394        2.4342388391       -3.5549550901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9476 E=    -120.491528746760     steps=   77 RMS= 0.79542E-02 Markov E=    -120.877966154624     t=      581.2
guidesymopt> initial guidesym value for identity orientation=    -19.93308802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32498264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91441085     iterations=    15 aa     0.357320       -0.467566         2.74324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22376346     iterations=    10 aa     0.526461        0.983397        0.704882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07732468     iterations=    12 aa      2.21665        -1.55346        -1.41950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64321511     iterations=    11 aa     -1.92228         1.96683        0.697458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95067726     iterations=    10 aa     -1.49711       -0.892165        0.793711    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32498264     iterations=    12 aa     0.499570         1.06696        -2.18528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48630125     iterations=     9 aa    -0.225034         1.95961        0.724849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22376346     iterations=    11 aa     0.763277        0.780039        0.197470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05057138     iterations=     7 aa     -1.45764         1.14926       -0.668185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79474670     iterations=     8 aa     0.186231       -0.895183         1.08066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01530597     iterations=     8 aa    -0.946938         1.29174         1.20621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35942125     iterations=     8 aa    -0.628275       -0.920250        -2.33934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08353608     iterations=    10 aa      1.04451       -0.742533        0.927889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75709832     iterations=     9 aa      1.27195        0.521847        -1.88555    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32498264     iterations=     9 aa      2.37371        0.956390E-01    0.895876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19046959     iterations=     7 aa    -0.784005       -0.822657        0.225630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19046959     iterations=    11 aa      1.99868        0.476567       -0.567287    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32498264     iterations=     7 aa    -0.910135        0.319242        0.871062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48630125     iterations=    13 aa      1.82970        0.858614       -0.932011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08353608     iterations=     8 aa      1.60992         1.60936        -1.49671    
guidesymopt> BEST orientation guidesym value     -21.32498264     for aa    -0.9101353300        0.3192421132        0.8710620383     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4915287     RMS=    0.7954204471E-02
guidesymcheck> mean and sd:         0.2867083471        0.2061934503 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3093413924        0.2612650690 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4060960865        1.8637715552       -3.5061707927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9477 E=    -120.892662229161     steps=  100 RMS= 0.61749E-02 Markov E=    -120.491528746760     t=      581.3
guidesymopt> initial guidesym value for identity orientation=    -20.02297860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01177462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31717171     iterations=    17 aa     0.561798        -2.11241         1.04895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38632511     iterations=     7 aa      1.59994        -2.31513        -1.11281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46664088     iterations=    17 aa      1.03568        0.313627       -0.510353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16740997     iterations=     8 aa     -1.33150        0.810803       -0.552024    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01177462     iterations=    10 aa     -1.78137        -2.09625        -1.44507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44662046     iterations=    14 aa     0.899759       -0.789280        -2.51215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46664088     iterations=     9 aa     0.972881        0.450801       -0.258247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47123627     iterations=    29 aa      1.83765         2.11127        -1.18993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91391094     iterations=     9 aa    -0.737075E-01    0.628885         1.39959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41646495     iterations=    10 aa      1.62661         1.21704        0.779639E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43514229     iterations=     8 aa     0.832415       -0.383662         1.45070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46123508     iterations=    10 aa      1.38972         1.34695       -0.449702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88164899     iterations=    17 aa     0.328274E-01    0.791920        -2.21577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31246894     iterations=     7 aa      2.18688         1.33847        -1.42156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46201994     iterations=     9 aa     -2.40581        0.877913        0.633076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46123508     iterations=    12 aa     -1.66376         1.61126         1.56509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92876061     iterations=     9 aa     -1.10761        -1.01399        0.328693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31717171     iterations=    12 aa      1.02836        0.560036       -0.843621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38632511     iterations=     9 aa    -0.705708       -0.287333       -0.118463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46201994     iterations=    19 aa     0.790659       -0.136292         1.77478    
guidesymopt> BEST orientation guidesym value     -21.01177462     for aa     -1.781372356        -2.096249498        -1.445069664     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8926622     RMS=    0.6174923081E-02
guidesymcheck> mean and sd:         0.4393797529        0.4204342677 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.1848660650        2.1848660650       -3.6927064838
guidesymcheck> mean and sd:         0.4034951729        0.3865291574 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.6709132616        1.7041767585       -3.7583238517
      39        2.1848660650        4.3697321300       -3.6927064838
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9478 E=     -120.8921690162 steps=   83 RMS= 0.71501E-02                               t=      581.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9479 E=     -120.3521125076 steps=   88 RMS= 0.73288E-02                               t=      581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9480 E=    -120.352587454367     steps=   55 RMS= 0.68745E-02 Markov E=    -120.892662229161     t=      581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9481 E=    -120.906255475496     steps=   65 RMS= 0.62868E-02 Markov E=    -120.892662229161     t=      581.5
guidesymopt> initial guidesym value for identity orientation=    -20.18350656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13307007    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13307007     iterations=    14 aa     -1.02265       -0.959825         2.61199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59051222     iterations=    18 aa     0.577666        -1.24865         1.53804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76903229     iterations=    15 aa     0.373384        -1.03157         2.18749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53402508     iterations=    14 aa     -2.41344        0.621663       -0.927250    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13307007     iterations=    16 aa    -0.915078        0.393794        0.569524    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13307007     iterations=    12 aa      2.27431       -0.298041E-01    0.786244    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28665312     iterations=     8 aa    -0.518561E-01    -1.25350        -2.08126    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13307007     iterations=    24 aa    -0.863161E-01     1.07535        -1.41136    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13307007     iterations=    13 aa    -0.858294        -2.35561        -1.25007    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13307007     iterations=    17 aa      2.27189        0.903438         1.16129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46803508     iterations=    10 aa     -2.07814       -0.494696       -0.506465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16263442     iterations=     9 aa     -1.11595       -0.903317        0.570467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53402508     iterations=     9 aa     0.885325        0.140384        -1.02394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46803508     iterations=     9 aa     -1.51191        -1.45402        0.131359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53402508     iterations=     9 aa     0.570082        0.640135        0.260746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46803508     iterations=    10 aa     -2.07576         1.32310        -1.33605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49605559     iterations=    11 aa      1.06132        -2.05675        0.362219    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13307007     iterations=    10 aa     -1.09927       -0.221355         1.66409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49647628     iterations=     8 aa      1.33118        -1.04815         1.59515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24362850     iterations=     8 aa      1.84065        0.667018         1.05254    
guidesymopt> BEST orientation guidesym value     -21.13307007     for aa      2.274313517       -0.2980410702E-01    0.7862437038     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9062555     RMS=    0.6286843096E-02
guidesymcheck> mean and sd:         0.4555793636        0.4247731217 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0156350829        2.0156350829       -3.7308339553
guidesymcheck> mean and sd:         0.4022619915        0.3738689951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.7767984647        1.8809388272       -3.8120205254
      39        2.0156350829        4.0312701659       -3.7308339553
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9482 E=     -120.8914969109 steps=   49 RMS= 0.69792E-02                               t=      581.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9483 E=     -119.9427341015 steps=   90 RMS= 0.70212E-02                               t=      581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9484 E=    -119.637216724468     steps=   81 RMS= 0.77569E-02 Markov E=    -120.906255475496     t=      581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9485 E=    -120.287358777453     steps=   60 RMS= 0.64265E-02 Markov E=    -120.906255475496     t=      581.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9486 E=    -120.299640712025     steps=   84 RMS= 0.62096E-02 Markov E=    -120.906255475496     t=      581.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9487 E=    -120.905905555824     steps=   59 RMS= 0.71578E-02 Markov E=    -120.906255475496     t=      581.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9488 E=    -120.605013651527     steps=  111 RMS= 0.71729E-02 Markov E=    -120.905905555824     t=      581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9489 E=    -119.770914001328     steps=   83 RMS= 0.79219E-02 Markov E=    -120.905905555824     t=      581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9490 E=    -119.046134534843     steps=  109 RMS= 0.79674E-02 Markov E=    -120.905905555824     t=      581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9491 E=    -118.741747785723     steps=  112 RMS= 0.52159E-02 Markov E=    -120.905905555824     t=      582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9492 E=    -120.059887801005     steps=  106 RMS= 0.65794E-02 Markov E=    -120.905905555824     t=      582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9493 E=    -120.726313973337     steps=   57 RMS= 0.66005E-02 Markov E=    -120.905905555824     t=      582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9494 E=    -120.906567228121     steps=   70 RMS= 0.52157E-02 Markov E=    -120.905905555824     t=      582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9495 E=    -120.238445323246     steps=  125 RMS= 0.75319E-02 Markov E=    -120.906567228121     t=      582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9496 E=    -118.949984965805     steps=  147 RMS= 0.45090E-02 Markov E=    -120.906567228121     t=      582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9497 E=    -120.933998066254     steps=  103 RMS= 0.72702E-02 Markov E=    -120.906567228121     t=      582.3
guidesymopt> initial guidesym value for identity orientation=    -20.03955134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05767588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46301093     iterations=    20 aa     0.147002E-01   -0.840441        -1.55471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44994848     iterations=    13 aa    -0.169005        -2.10111        0.618280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14879975     iterations=    10 aa    -0.443124         1.50655       -0.865440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38247681     iterations=     6 aa     -1.82427         2.17024        -1.32825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44994848     iterations=    18 aa    -0.886989E-01     1.16515         1.17783    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25608385     iterations=    12 aa     0.224793        -1.27067        0.992137    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05767588     iterations=    25 aa    -0.852893        0.498626        0.383630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46301093     iterations=     9 aa    -0.513216       -0.893428        -2.54781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58655929     iterations=    10 aa     -3.16807        0.373402       -0.218786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44994848     iterations=    15 aa     0.586178        0.922071        0.312877E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58655929     iterations=    11 aa     0.453423        -2.96008       -0.262444E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21903015     iterations=    19 aa     0.493514       -0.884304        0.230612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37331529     iterations=     9 aa     0.754970         1.42903       -0.734578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44994848     iterations=    12 aa      1.37157       -0.638482        -2.46109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21903015     iterations=    19 aa     0.422437         2.16691       -0.664192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46301093     iterations=     6 aa     0.287807       -0.723970       -0.873569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46301093     iterations=    24 aa     0.850256        0.159993         1.73978    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21903015     iterations=    13 aa    -0.676402         2.02208       -0.706594E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05767588     iterations=    13 aa     -1.08539       -0.740204         2.39214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44994848     iterations=     9 aa     0.329971         1.05545        0.503808    
guidesymopt> BEST orientation guidesym value     -21.05767588     for aa    -0.8528925798        0.4986255809        0.3836296545     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9339981     RMS=    0.7270220394E-02
guidesymcheck> mean and sd:         0.3834236843        0.3341455304 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.4436141872        1.4436141872       -3.8285936893
      39        1.5801942474        1.5801942474       -3.6531671657
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9498 E=     -120.9346882119 steps=   58 RMS= 0.75774E-02                               t=      582.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9499 E=     -120.0886830301 steps=  128 RMS= 0.72246E-02                               t=      582.5
guidesymcheck> mean and sd:         0.4190113278        0.3749201161 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5801942474        3.1603884948       -3.6395796108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9500 E=    -120.342841809064     steps=  203 RMS= 0.64959E-02 Markov E=    -120.933998066254     t=      582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9501 E=    -120.924851830902     steps=   79 RMS= 0.70291E-02 Markov E=    -120.933998066254     t=      582.7
guidesymopt> initial guidesym value for identity orientation=    -20.42720984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12378506    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13330957     iterations=    12 aa    -0.902836         2.39497         1.18948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12378506     iterations=    10 aa      2.07824       -0.607336        0.658273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70608580     iterations=    12 aa      1.04559        0.628109E-02    0.831262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70674261     iterations=    12 aa      1.34365       -0.649158        -2.43298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66869734     iterations=    13 aa     -1.43643        -1.97487       -0.746134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68090360     iterations=    12 aa    -0.625821E-01    -1.64970       -0.799281E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13330957     iterations=     7 aa     0.761562        -1.07611         2.63414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56834753     iterations=    12 aa     -1.00979        -1.82565        -1.86377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66869734     iterations=    12 aa     -1.13556        -2.11407       -0.623478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91543331     iterations=     7 aa     0.169715        0.927148E-01    -2.90332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91543331     iterations=    12 aa     -3.01850       -0.891863       -0.207271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46102274     iterations=    11 aa      2.01807       -0.729843         1.15500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90938253     iterations=    13 aa     -2.29847        -1.39057         1.22998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51539320     iterations=     8 aa      1.86073        0.789016        -1.08907    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13330957     iterations=    14 aa    -0.684691       -0.619380        0.185578E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70674261     iterations=    15 aa      1.15344        0.258194        -1.30695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12378506     iterations=     7 aa     0.250164         1.17827        -1.68572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90938253     iterations=    18 aa     0.233531       -0.883969       -0.946545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68090360     iterations=    11 aa     0.621055E-01    -1.64923        0.352172E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52755853     iterations=    12 aa    -0.918459        -1.99577       -0.839806    
guidesymopt> BEST orientation guidesym value     -21.13330957     for aa     0.7615617457        -1.076108499         2.634144629     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9248518     RMS=    0.7029106381E-02
guidesymcheck> mean and sd:         0.4164058126        0.3332454863 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.5898653975        1.5898653975       -3.4403969850
      15        1.6897273465        1.6897273465       -3.6990547167
guidesymcheck> suggest replacing atom       15 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9502 E=     -119.7810638525 steps=   61 RMS= 0.79387E-02                               t=      582.7
guidesymcheck> suggest replacing atom       61 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9503 E=     -120.1909046163 steps=   50 RMS= 0.65094E-02                               t=      582.8
guidesymcheck> mean and sd:         0.4465072627        0.4071733554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.6460686270        2.7677779133       -3.4574153940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9504 E=    -120.283360836024     steps=   88 RMS= 0.76365E-02 Markov E=    -120.924851830902     t=      582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9505 E=    -120.031775084935     steps=  111 RMS= 0.71204E-02 Markov E=    -120.924851830902     t=      582.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9506 E=    -121.048341187848     steps=   56 RMS= 0.66778E-02 Markov E=    -120.924851830902     t=      582.9
guidesymopt> initial guidesym value for identity orientation=    -20.48031118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15302725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38070476     iterations=     8 aa     0.647281        -1.09697         2.49420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61938308     iterations=    10 aa    -0.115938         1.59570        -1.18393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76352756     iterations=    10 aa    -0.267315         1.18315         1.47351    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38070476     iterations=    24 aa     -1.04756        0.244618        -1.74952    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38070476     iterations=    16 aa    -0.830965       -0.435259       -0.447521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15302725     iterations=    11 aa      2.30488        0.550752         1.23635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15302725     iterations=    11 aa     -2.20474        -1.66945        -1.62043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30976394     iterations=    10 aa    -0.186884         1.82847         2.56139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15302725     iterations=    18 aa     0.888836        -1.89927       -0.332304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76352756     iterations=    10 aa     0.481300        -2.15997        0.985982    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38070476     iterations=    18 aa    -0.870313         1.21910        -2.97136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74044524     iterations=     8 aa     -1.26667         1.03113        -1.30294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76352756     iterations=    12 aa     0.331376         1.05476        0.541481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78945535     iterations=    16 aa      1.46032        -1.87457        0.489905    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38070476     iterations=    12 aa     -2.55920         1.65414         1.47127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78945535     iterations=     8 aa     0.783097        -2.19422        0.177241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51716120     iterations=     8 aa     0.488789        -1.97427        0.671390E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78945535     iterations=    13 aa     0.572430        -2.25295        0.829058E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74444078     iterations=    10 aa      1.06072       -0.222709E-01    0.788419    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89003465     iterations=     9 aa    -0.746711E-01    0.113715        0.704674    
guidesymopt> BEST orientation guidesym value     -21.38070476     for aa     0.6472809925        -1.096969324         2.494204550     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0483412     RMS=    0.6677775604E-02
guidesymcheck> mean and sd:         0.3997065978        0.3359136375 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.5565270502        1.5565270502       -3.4322957597
      15        1.8044564878        1.8044564878       -3.5512802221
guidesymcheck> suggest replacing atom       15 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9507 E=     -119.1784831169 steps=   50 RMS= 0.76570E-02                               t=      583.0
guidesymcheck> suggest replacing atom       61 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9508 E=     -120.0802445303 steps=   42 RMS= 0.63001E-02                               t=      583.0
guidesymcheck> mean and sd:         0.3932995761        0.3459122140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.2896613033        2.3598781111       -3.4981666196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9509 E=    -119.812694859736     steps=  104 RMS= 0.62947E-02 Markov E=    -121.048341187848     t=      583.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9510 E=    -119.948726556030     steps=  102 RMS= 0.69143E-02 Markov E=    -121.048341187848     t=      583.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9511 E=    -119.062283808274     steps=  141 RMS= 0.74296E-02 Markov E=    -121.048341187848     t=      583.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9512 E=    -119.611263111649     steps=  123 RMS= 0.70790E-02 Markov E=    -121.048341187848     t=      583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9513 E=    -119.409955064364     steps=   92 RMS= 0.66510E-02 Markov E=    -121.048341187848     t=      583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9514 E=    -121.049052459585     steps=   47 RMS= 0.63947E-02 Markov E=    -121.048341187848     t=      583.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9515 E=    -120.504261860648     steps=   60 RMS= 0.69722E-02 Markov E=    -121.049052459585     t=      583.4
guidesymopt> initial guidesym value for identity orientation=    -20.51934547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17533331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76586317     iterations=    15 aa     -2.39972        0.760065        -1.31526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92718548     iterations=    17 aa    -0.463444         2.33631       -0.565227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72460707     iterations=    10 aa    -0.331708       -0.477614        -2.24447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88635545     iterations=    16 aa    -0.235095         3.26047        0.411312E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88635545     iterations=    12 aa    -0.197433       -0.553235E-01     3.14847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55152625     iterations=    15 aa     0.162279         1.87007         2.09767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42824006     iterations=    14 aa    -0.163778        -2.86891       -0.398305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25602247     iterations=    11 aa      1.17006         1.94324        -1.91390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05324566     iterations=     7 aa    -0.382248         2.41891         1.00931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72460707     iterations=     8 aa     0.466527       -0.178246         1.30580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61964421     iterations=    13 aa     0.207337        -1.62082        0.263739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55152625     iterations=     9 aa    -0.813828        -1.77235         1.44232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05324566     iterations=     9 aa      1.86698         1.21955       -0.177111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88635545     iterations=     8 aa      2.70501         1.65605        0.198332    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51175432     iterations=    14 aa      1.47813       -0.806119        0.317298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61187625     iterations=     9 aa      1.40855        0.867553         1.04239    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87033627     iterations=    14 aa     -1.01200         1.95418       -0.139346E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87033627     iterations=     7 aa      1.73055         1.88675        -1.22825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51175432     iterations=     8 aa      1.18735         1.64058        -2.23757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76586317     iterations=    16 aa     -1.62183         2.69477        -1.58935    
guidesymopt> BEST orientation guidesym value     -21.17533331     for aa    -0.2054431314         1.068082532       -0.9262098856     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5042619     RMS=    0.6972238666E-02
guidesymcheck> mean and sd:         0.4133875027        0.3407936575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7280373135        1.7280373135       -2.8781355796
guidesymcheck> mean and sd:         0.4213209775        0.3437120725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5498817857        2.2283892457       -3.5053906646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9516 E=    -119.125822442347     steps=   77 RMS= 0.55079E-02 Markov E=    -120.504261860648     t=      583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9517 E=    -119.169916783544     steps=  102 RMS= 0.69193E-02 Markov E=    -120.504261860648     t=      583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9518 E=    -120.112373013312     steps=   93 RMS= 0.73533E-02 Markov E=    -120.504261860648     t=      583.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9519 E=    -120.143526801514     steps=   83 RMS= 0.48110E-02 Markov E=    -120.504261860648     t=      583.6
guidesymopt> initial guidesym value for identity orientation=    -20.63469829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26341699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26341699     iterations=    13 aa      1.30853         2.90935         1.66855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69136216     iterations=    14 aa     -1.16574        0.887613        0.120287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86028347     iterations=    12 aa      1.28436       -0.122926        -1.84984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03010432     iterations=    21 aa    -0.997454        -3.04196        0.918368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16920778     iterations=    11 aa    -0.968559        0.656559        -2.45211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71072767     iterations=    13 aa      1.16889         1.28441       -0.986485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03010432     iterations=    12 aa     0.391622       -0.445174       -0.391482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16920778     iterations=    20 aa     -1.07327         2.40271         1.15917    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26341699     iterations=    15 aa     -1.26632       -0.744360         2.48009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86161106     iterations=    10 aa    -0.940909        -2.87971       -0.754469E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03010432     iterations=    16 aa     0.443159E-01   -0.664087        -1.65788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81390453     iterations=    10 aa      1.51417       -0.151473       -0.545922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86161106     iterations=     9 aa     0.163541E-01    0.121832       -0.476399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50566707     iterations=     7 aa     0.126953        -1.30053        0.715795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64655648     iterations=     8 aa     0.442094        -1.03628       -0.604717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16920778     iterations=     9 aa    -0.820515         1.17412        -3.05988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81693752     iterations=    17 aa     -1.11295         1.29838        -1.50008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64655648     iterations=     8 aa      1.03404         2.14787        -1.36774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86028347     iterations=    10 aa    -0.767643        -1.92083        0.296577    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26341699     iterations=     9 aa    -0.109090        -2.20482       -0.863180    
guidesymopt> BEST orientation guidesym value     -21.26341699     for aa    -0.1575462516         1.097016013       -0.9715255512     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1435268     RMS=    0.4811045455E-02
guidesymcheck> mean and sd:         0.4346355739        0.3486502110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7854554683        1.7854554683       -3.3578834705
guidesymcheck> mean and sd:         0.4225248546        0.3027941508 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9520 E=    -119.744021188601     steps=   92 RMS= 0.64650E-02 Markov E=    -120.143526801514     t=      583.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9521 E=    -119.725891289450     steps=   91 RMS= 0.60965E-02 Markov E=    -120.143526801514     t=      583.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9522 E=    -119.406130354937     steps=   84 RMS= 0.66304E-02 Markov E=    -120.143526801514     t=      583.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9523 E=    -119.472039001271     steps=   55 RMS= 0.69676E-02 Markov E=    -120.143526801514     t=      583.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9524 E=    -120.307765808589     steps=  111 RMS= 0.72012E-02 Markov E=    -120.143526801514     t=      583.9
guidesymopt> initial guidesym value for identity orientation=    -20.19292675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82162302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86443307     iterations=    11 aa     0.996954E-01   -0.881657        -1.12907    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49802661     iterations=    13 aa    -0.538569E-01    0.153055        0.884078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77260481     iterations=    11 aa     0.750223        0.720762       -0.404347    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08124545     iterations=     8 aa     -1.11418        0.122343         1.37504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18736059     iterations=     8 aa      2.98101       -0.239082        0.571878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52033228     iterations=    10 aa      1.00247       -0.220855        0.452567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52033228     iterations=    13 aa     0.994564        0.726794         1.96623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61855559     iterations=    14 aa      1.83853        0.448781        -1.91550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86443307     iterations=    17 aa     0.368227       -0.762305       -0.497328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85388909     iterations=    22 aa      1.09963        -2.90179        -1.44273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77260481     iterations=    16 aa    -0.612072         1.08940         1.95706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33201210     iterations=     8 aa      1.69889         1.35257         1.21159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41217855     iterations=    10 aa    -0.978636       -0.739261        -1.98919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77260481     iterations=     6 aa     -1.42908        -1.55905       -0.189950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86443307     iterations=    12 aa    -0.475124         2.31335       -0.514636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53251175     iterations=     8 aa     -1.57689       -0.993967         2.04890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77260481     iterations=     8 aa      1.30215       -0.685466        -2.58028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49802661     iterations=    19 aa    -0.832576E-01    0.145538         1.24580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62577803     iterations=    11 aa     -2.43855        -1.59401        0.785420    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08124545     iterations=    16 aa     0.480786         1.14425        -1.96781    
guidesymopt> BEST orientation guidesym value     -21.08124545     for aa     -1.114183072        0.1223431616         1.375038735     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3077658     RMS=    0.7201233332E-02
guidesymcheck> mean and sd:         0.4468589680        0.3311160829 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317437134        0.3261640708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5030770355        2.6790893041       -3.3682461858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9525 E=    -119.485111282056     steps=   73 RMS= 0.58504E-02 Markov E=    -120.307765808589     t=      584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9526 E=    -120.248154595483     steps=   79 RMS= 0.65454E-02 Markov E=    -120.307765808589     t=      584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9527 E=    -119.810175602955     steps=  101 RMS= 0.66194E-02 Markov E=    -120.307765808589     t=      584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9528 E=    -119.764390703565     steps=  122 RMS= 0.71776E-02 Markov E=    -120.307765808589     t=      584.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9529 E=    -119.553700232270     steps=  144 RMS= 0.69898E-02 Markov E=    -120.307765808589     t=      584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9530 E=    -120.661702085582     steps=  109 RMS= 0.59210E-02 Markov E=    -120.307765808589     t=      584.3
guidesymopt> initial guidesym value for identity orientation=    -20.28809786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83947883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62820306     iterations=     8 aa    -0.791070         1.71926        -1.88250    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83947883     iterations=    11 aa     0.394681        -2.18575        0.920424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52953985     iterations=    12 aa     -1.34179        -1.94321        0.351627    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67413164     iterations=     8 aa    -0.807227        -1.87757        -1.74986    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83947883     iterations=    18 aa     0.986547        0.500007       -0.899842    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16318157     iterations=    24 aa     -2.98930       -0.961183        -1.64578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06499681     iterations=     8 aa      2.22602        0.641909       -0.486973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56795637     iterations=     7 aa     -1.51876       -0.709750        -2.48700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62820306     iterations=    15 aa     -1.25986         1.09752        -1.28287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76191125     iterations=    12 aa      3.15380       -0.284024        0.307261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29639283     iterations=    11 aa     0.864335       -0.950737        -1.16859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36216804     iterations=    10 aa    -0.207464         1.60739         2.19449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56795637     iterations=     7 aa     0.712154       -0.962632        0.502211    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16318157     iterations=    10 aa    -0.210741         1.06625       -0.961019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29639283     iterations=    20 aa     -1.40335         1.48271       -0.847120    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16318157     iterations=    12 aa    -0.100035         1.10338        -1.14859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83947883     iterations=    15 aa     -1.03775        -1.80129        0.972318E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76191125     iterations=    12 aa     0.101855        0.171487       -0.483862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73751331     iterations=    14 aa      1.29669         2.53069       -0.708572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76191125     iterations=     9 aa      2.57359        -1.67811        0.292155    
guidesymopt> BEST orientation guidesym value     -21.16318157     for aa     -2.989299387       -0.9611828424        -1.645776356     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6617021     RMS=    0.5920988718E-02
guidesymcheck> mean and sd:         0.4156173485        0.3020338014 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317973452        0.3179493184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9531 E=    -120.015049595480     steps=  136 RMS= 0.78533E-02 Markov E=    -120.661702085582     t=      584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9532 E=    -120.658786324293     steps=   83 RMS= 0.70283E-02 Markov E=    -120.661702085582     t=      584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9533 E=    -120.659229433809     steps=   86 RMS= 0.56906E-02 Markov E=    -120.658786324293     t=      584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9534 E=    -119.254460859002     steps=   94 RMS= 0.75259E-02 Markov E=    -120.659229433809     t=      584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9535 E=    -119.794770125729     steps=   72 RMS= 0.69154E-02 Markov E=    -120.659229433809     t=      584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9536 E=    -119.446749356497     steps=   63 RMS= 0.64798E-02 Markov E=    -120.659229433809     t=      584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9537 E=    -119.779317128112     steps=   73 RMS= 0.73127E-02 Markov E=    -120.659229433809     t=      584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9538 E=    -120.231390640868     steps=   60 RMS= 0.66013E-02 Markov E=    -120.659229433809     t=      584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9539 E=    -120.631640296364     steps=  100 RMS= 0.61674E-02 Markov E=    -120.659229433809     t=      584.8
guidesymopt> initial guidesym value for identity orientation=    -20.30918478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66714688    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75685441     iterations=    19 aa     0.109389        0.172713       -0.553505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66714688     iterations=     7 aa     -1.51907       -0.161822        0.185451E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15505574     iterations=    15 aa    -0.760153       -0.500446       -0.278318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82863749     iterations=    14 aa     0.833965        0.675696       -0.533819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92648367     iterations=     8 aa     0.813534       -0.222174        0.479087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60850441     iterations=    11 aa     0.594183E-01     1.51582       -0.300178E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66714688     iterations=     7 aa     -1.14835         1.29166        -1.45577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48615308     iterations=    14 aa      1.82269       -0.288407         1.99738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74771322     iterations=     9 aa    -0.655032       -0.498856        -3.07396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42142677     iterations=     9 aa     0.427007        -2.52326        -1.32178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34306257     iterations=    12 aa     -1.86796        0.523692       -0.160071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82863749     iterations=    12 aa     -1.63045        0.700481         2.97826    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15505574     iterations=    10 aa      1.01432         2.02637        0.404362    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25468356     iterations=    18 aa    -0.129449         1.07704        -1.12067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75685441     iterations=    16 aa    -0.205573         3.32290       -0.115173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92648367     iterations=    17 aa     0.579967       -0.616300       -0.554088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05598439     iterations=    15 aa    -0.826858         2.15144       -0.396828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82863749     iterations=    12 aa      1.31031       -0.377496        -2.21599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84740615     iterations=    10 aa     0.311302       -0.890364       -0.234505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75685441     iterations=    14 aa     -1.87377         2.66367       -0.258301    
guidesymopt> BEST orientation guidesym value     -21.25468356     for aa    -0.1294493632         1.077035619        -1.120669271     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6316403     RMS=    0.6167388850E-02
guidesymcheck> mean and sd:         0.4167658617        0.3034186783 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4004311221        0.2865586347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9540 E=    -119.779740888215     steps=   68 RMS= 0.60422E-02 Markov E=    -120.631640296364     t=      584.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9541 E=    -120.820538176736     steps=  134 RMS= 0.79684E-02 Markov E=    -120.631640296364     t=      585.0
guidesymopt> initial guidesym value for identity orientation=    -20.15727252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65465629    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16785206     iterations=    13 aa    -0.811897        0.471450        0.296270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68936842     iterations=    11 aa     0.524324        -1.01792       -0.454746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63130106     iterations=    14 aa      1.23843        -2.03176         1.31485    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16785206     iterations=    13 aa     -1.01080       -0.701119         2.34280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54302575     iterations=    18 aa     0.231615       -0.428292       -0.264688    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16785206     iterations=    13 aa     0.418258         1.12730        -2.25240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46029869     iterations=    10 aa     0.481817         1.94542        0.444222    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16785206     iterations=    10 aa      2.25357         1.11525         1.15647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73660827     iterations=     8 aa    -0.635354         1.30460         2.47523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50496985     iterations=    13 aa     -1.04843        -1.33918       -0.991951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86060316     iterations=    18 aa     0.266919        -1.05995        -1.61791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78247648     iterations=    12 aa    -0.357945       -0.745341        0.629327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25062407     iterations=    10 aa     -1.88575       -0.419814        0.823243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37615946     iterations=     8 aa     -2.62226       -0.656669        -1.61633    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16785206     iterations=    15 aa      2.14032       -0.661136        0.426325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68936842     iterations=     5 aa     -1.25103         1.57153       -0.752592E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43690850     iterations=    19 aa    -0.158222       -0.108729         2.87305    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16785206     iterations=    17 aa    -0.654011E-01     1.03944        -1.51086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46029869     iterations=    11 aa      2.13096        0.287357        -1.06443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78247648     iterations=     8 aa      2.28289        -1.55137        -1.16690    
guidesymopt> BEST orientation guidesym value     -21.16785206     for aa     0.4182580990         1.127297590        -2.252395022     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8205382     RMS=    0.7968405860E-02
guidesymcheck> mean and sd:         0.4031195232        0.3783605469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0850574999        2.0850574999       -3.7246699542
guidesymcheck> mean and sd:         0.4217664020        0.3778933659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5641058357        2.8124948150       -3.2580978672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9542 E=    -119.938107712377     steps=  141 RMS= 0.78135E-02 Markov E=    -120.820538176736     t=      585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9543 E=    -120.826167819385     steps=  148 RMS= 0.53411E-02 Markov E=    -120.820538176736     t=      585.2
guidesymopt> initial guidesym value for identity orientation=    -20.13660308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59003996    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68535536     iterations=    17 aa      1.35472        0.371762         1.96035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56080863     iterations=    11 aa      1.35109       -0.556724        -2.39295    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37176646     iterations=     7 aa     -1.04557       -0.192686         1.59830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83932974     iterations=     7 aa     0.984623       -0.131787        0.590318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39260347     iterations=    11 aa    -0.321186        -1.13057        0.533517    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37176646     iterations=     9 aa      1.77144        -1.30552        0.605425E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37212714     iterations=     7 aa    -0.937974        0.399557       -0.501244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56080863     iterations=    12 aa      2.41450        -1.35015         1.65153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69764374     iterations=    11 aa     0.914959       -0.927856        -2.65930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68535536     iterations=    21 aa    -0.551703        -1.28212        -1.93109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42501690     iterations=     7 aa      1.48828         1.45585         1.36999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27241350     iterations=     8 aa     -1.73845       -0.291356         1.36366    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37176646     iterations=    15 aa     0.464306E-01     1.07892        -1.69376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25926246     iterations=     8 aa    -0.739724         1.88667        0.977102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69764374     iterations=    19 aa     0.197448        0.958550         1.27698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43101788     iterations=    14 aa      2.19203       -0.173385         2.09537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68535536     iterations=     8 aa    -0.549593         1.95894       -0.554466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27241350     iterations=     8 aa     -1.50346        0.570274        0.570679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40270619     iterations=    10 aa     0.114755        0.532958        -1.32272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56080863     iterations=    14 aa     -1.38874        0.870772         2.73618    
guidesymopt> BEST orientation guidesym value     -21.37176646     for aa     0.4643060484E-01     1.078915362        -1.693759164     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8261678     RMS=    0.5341055888E-02
guidesymcheck> mean and sd:         0.3437239180        0.2975329154 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.2477590359        1.2477590359       -2.7865851565
      10        1.3694088891        1.3694088891       -3.2918566893
guidesymcheck> suggest replacing atom       10 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9544 E=     -119.8388330898 steps=   47 RMS= 0.68108E-02                               t=      585.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9545 E=     -120.6449656677 steps=   62 RMS= 0.57255E-02                               t=      585.3
guidesymcheck> mean and sd:         0.3754341655        0.3614895750 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.7701702283        3.1395791174       -2.7960848484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9546 E=    -120.701097621423     steps=   59 RMS= 0.73112E-02 Markov E=    -120.826167819385     t=      585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9547 E=    -120.820406630362     steps=   73 RMS= 0.62221E-02 Markov E=    -120.826167819385     t=      585.3
guidesymopt> initial guidesym value for identity orientation=    -20.11717683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49916810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30496132     iterations=    17 aa     0.919712         1.76869        0.133144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30496132     iterations=    12 aa     -1.43520        0.549523        -2.31449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14008486     iterations=    12 aa    -0.377431         1.07380         3.06776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30715079     iterations=     7 aa     0.436876         2.00180         1.92208    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50370766     iterations=    11 aa     -1.13127         2.54490        0.960745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21075909     iterations=     8 aa    -0.204595        -1.66204        -2.09304    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41440124     iterations=    11 aa     -1.04893       -0.459800         2.02170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74146021     iterations=    13 aa      1.01807       -0.342937E-01    0.773688    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68567354     iterations=     9 aa     0.123639        0.986694         1.41325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49916810     iterations=     9 aa     0.638206       -0.613444        0.221120    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74146021     iterations=    11 aa      1.03309        0.356668         1.43556    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41440124     iterations=    13 aa    -0.563987        0.760585       -0.438933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49916810     iterations=    11 aa     -2.14888        0.860135        0.527756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10170275     iterations=    11 aa      1.13008        -1.53846         1.47855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37712769     iterations=     8 aa      1.28980         1.10307        -1.33200    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.41440124     iterations=    10 aa     0.561904         1.12779        -2.41768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37712769     iterations=     9 aa    -0.201091         1.52303        0.220839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50370766     iterations=    12 aa     0.821901         2.36743        0.453425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68567354     iterations=     8 aa     0.922124        -2.43233         1.20174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49277181     iterations=     9 aa    -0.950331        0.887669E-01    -1.65885    
guidesymopt> BEST orientation guidesym value     -21.41440124     for aa     0.5619038182         1.127789662        -2.417683190     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8204066     RMS=    0.6222076478E-02
guidesymcheck> mean and sd:         0.3445394401        0.3154062704 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3169111277        1.3169111277       -2.8085640504
      10        1.4457864010        1.4457864010       -3.2987858735
guidesymcheck> suggest replacing atom       10 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9548 E=     -119.8400877102 steps=   62 RMS= 0.47920E-02                               t=      585.4
guidesymcheck> suggest replacing atom        3 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9549 E=     -120.4919127362 steps=   50 RMS= 0.70040E-02                               t=      585.4
guidesymcheck> mean and sd:         0.3720116196        0.3777989897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9562808382        3.4020672392       -2.6909949084
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9550 E=    -119.035532231896     steps=   96 RMS= 0.57425E-02 Markov E=    -120.820406630362     t=      585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9551 E=    -120.821539298408     steps=   60 RMS= 0.61974E-02 Markov E=    -120.820406630362     t=      585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9552 E=    -120.379280583917     steps=   51 RMS= 0.59856E-02 Markov E=    -120.821539298408     t=      585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9553 E=    -119.421490842369     steps=  128 RMS= 0.64133E-02 Markov E=    -120.821539298408     t=      585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9554 E=    -120.082304244376     steps=   84 RMS= 0.63556E-02 Markov E=    -120.821539298408     t=      585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9555 E=    -118.906422063070     steps=  103 RMS= 0.60234E-02 Markov E=    -120.821539298408     t=      585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9556 E=    -120.820711425010     steps=  181 RMS= 0.73023E-02 Markov E=    -120.821539298408     t=      585.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9557 E=    -119.970665013997     steps=   88 RMS= 0.75716E-02 Markov E=    -120.820711425010     t=      585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9558 E=    -120.821526483234     steps=   54 RMS= 0.52339E-02 Markov E=    -120.820711425010     t=      585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9559 E=    -118.447137031577     steps=   95 RMS= 0.62933E-02 Markov E=    -120.821526483234     t=      586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9560 E=    -120.002758840028     steps=   78 RMS= 0.71990E-02 Markov E=    -120.821526483234     t=      586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9561 E=    -119.844368052061     steps=  140 RMS= 0.78937E-02 Markov E=    -120.821526483234     t=      586.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9562 E=    -120.086646682353     steps=  103 RMS= 0.64439E-02 Markov E=    -120.821526483234     t=      586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9563 E=    -120.210868571593     steps=   93 RMS= 0.76253E-02 Markov E=    -120.821526483234     t=      586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9564 E=    -120.272985184794     steps=   60 RMS= 0.67999E-02 Markov E=    -120.821526483234     t=      586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9565 E=    -119.130082150192     steps=   92 RMS= 0.70253E-02 Markov E=    -120.821526483234     t=      586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9566 E=    -120.010037256826     steps=  165 RMS= 0.70006E-02 Markov E=    -120.821526483234     t=      586.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9567 E=    -120.825717485140     steps=   58 RMS= 0.73283E-02 Markov E=    -120.821526483234     t=      586.4
guidesymopt> initial guidesym value for identity orientation=    -20.00311138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54283644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29028857     iterations=    11 aa     -1.39552         1.72193        0.305038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28409855     iterations=    13 aa    -0.993369       -0.798588       -0.848576    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64491965     iterations=    15 aa     -2.41453        0.640824        -1.39735    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71377266     iterations=    14 aa     0.995837        0.591886         1.78576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43300098     iterations=    12 aa     0.138815       -0.967796         1.73670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29028857     iterations=    10 aa     0.976457       -0.368610         1.47377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36731231     iterations=    10 aa      1.32794         2.02265        -1.51267    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71377266     iterations=    13 aa     0.299678        -1.07028        -1.53976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45767392     iterations=    13 aa    -0.288749       -0.606367        -1.97459    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.36031402     iterations=     8 aa     -1.05674       -0.178191         1.58490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64491965     iterations=    11 aa     0.140843         1.07267        0.739411    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36031402     iterations=    11 aa      1.20970        -1.84950       -0.328694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46518073     iterations=    12 aa    -0.847131         2.63021        0.869498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40962852     iterations=    16 aa     0.115568        0.146050        -1.20400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13679317     iterations=     7 aa     0.266353         1.45195       -0.750863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45767392     iterations=     5 aa    -0.177523E-01   -0.598466        -1.17410    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36031402     iterations=    10 aa     0.880709         1.10908        -2.74958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38200239     iterations=    39 aa     0.865619        -1.15446         2.74148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14349395     iterations=     9 aa      1.51349        -1.49883         1.78411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23512487     iterations=    12 aa     0.417168        -2.23804         1.70344    
guidesymopt> BEST orientation guidesym value     -21.36031402     for aa     0.8807094370         1.109078781        -2.749580178     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8257175     RMS=    0.7328343509E-02
guidesymcheck> mean and sd:         0.3431040233        0.3439308920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9564356843        1.9564356843       -3.7656140785
guidesymcheck> mean and sd:         0.3657615144        0.3827585999 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5245285412        2.4445793369       -3.6410116497
      10        1.9340641830        1.9500061348       -3.2812272164
guidesymcheck> suggest replacing atom       10 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9568 E=     -119.7386933938 steps=   75 RMS= 0.67704E-02                               t=      586.5
guidesymcheck> suggest replacing atom       46 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9569 E=     -119.9913016085 steps=   44 RMS= 0.63760E-02                               t=      586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9570 E=    -120.652459233302     steps=   75 RMS= 0.66255E-02 Markov E=    -120.825717485140     t=      586.6
guidesymopt> initial guidesym value for identity orientation=    -20.31584004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68660882    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55641022     iterations=    21 aa     0.900003        -1.11420         2.29567    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68881829     iterations=     9 aa      1.04244       -0.267220        -1.74043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08488347     iterations=     7 aa    -0.835409         1.38326        0.436669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52651022     iterations=    12 aa     -1.20527         2.34316         1.09323    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68881829     iterations=    12 aa     0.297670        0.932990         1.04217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07802501     iterations=     9 aa     -1.64018       -0.700931       -0.916725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42871100     iterations=    26 aa     -1.64163        -2.64249       -0.111973    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28323160     iterations=    12 aa    -0.890024E-01    0.996145        -1.39390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61175323     iterations=     9 aa     -1.56529         1.96631        -1.84988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15070042     iterations=    10 aa      1.49086       -0.452900       -0.292335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55641022     iterations=    19 aa    -0.396075        -1.02429        0.480155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52651022     iterations=     9 aa    -0.846651       -0.236797        -1.06083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15070042     iterations=    11 aa     -1.13886         1.27826        -1.12290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55641022     iterations=    11 aa     0.445394        -1.18783         1.76235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36944583     iterations=    20 aa      2.77830       -0.434966       -0.529728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68881829     iterations=     9 aa     -2.18574       -0.556935       -0.491225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10641475     iterations=     8 aa      1.00116        -1.20901       -0.182360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59558612     iterations=    10 aa     -2.27573        0.818135        -1.39777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59558612     iterations=     7 aa     0.318162         1.08037        0.710521    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28323160     iterations=     8 aa     0.777838        -2.14687       -0.533642    
guidesymopt> BEST orientation guidesym value     -21.28323160     for aa     0.7778383916        -2.146867313       -0.5336424473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6524592     RMS=    0.6625458605E-02
guidesymcheck> mean and sd:         0.3986799249        0.4142946933 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.8723354047        1.8723354047       -2.8524304697
       6        1.9795443712        1.9795443712       -3.1345188815
guidesymcheck> suggest replacing atom        6 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9571 E=     -119.4189306539 steps=   91 RMS= 0.65306E-02                               t=      586.7
guidesymcheck> suggest replacing atom       48 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9572 E=     -120.6535069882 steps=   37 RMS= 0.79543E-02                               t=      586.7
guidesymcheck> mean and sd:         0.4128474468        0.4525173103 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.9778172228        2.0480120857       -3.7652641052
      48        2.1693396428        4.0416750475       -2.8912900650
guidesymcheck> suggest replacing atom       48 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9573 E=     -120.6876732760 steps=   62 RMS= 0.66102E-02                               t=      586.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9574 E=     -118.9214566197 steps=   95 RMS= 0.70331E-02                               t=      586.8
guidesymcheck> new minimum improves the energy from     -120.6524592     to     -120.6876733    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9575 E=    -120.668741459311     steps=  107 RMS= 0.62088E-02 Markov E=    -120.687673276035     t=      586.8
guidesymopt> initial guidesym value for identity orientation=    -20.72483880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.90422330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.90422330     iterations=    11 aa      2.36784        0.291060        0.872430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.36550222     iterations=    13 aa     0.620999        0.860274        0.694329E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99084999     iterations=    11 aa    -0.648772E-01    0.898937E-01    0.185481    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.90422330     iterations=     9 aa     0.462241        -2.27698       -0.698672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57474618     iterations=    10 aa      1.88678        0.411634        0.596459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.90422330     iterations=     6 aa      1.90437        -1.16428        0.180986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36550222     iterations=    12 aa     0.105448        -2.18534        0.804282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27368352     iterations=    16 aa     0.998755       -0.651935        -2.41931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12473638     iterations=     8 aa     -1.36616        -2.27730         1.46668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93596327     iterations=    13 aa     -1.04123        0.142349        -1.72366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67028298     iterations=     9 aa      1.53253       -0.783829         2.46133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57474618     iterations=     6 aa      1.34841        -1.43366       -0.795698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74936349     iterations=     6 aa     0.693202         1.38692       -0.658288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93596327     iterations=    15 aa     0.694776         2.16784        0.496705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.36550222     iterations=    13 aa    -0.506024         1.15354         1.85464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95132154     iterations=    11 aa      1.41625        -1.50990        0.487477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53053338     iterations=    16 aa      1.60608        0.725904E-01   -0.227062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95132154     iterations=    10 aa    -0.320677         1.06017       -0.122950    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.90422330     iterations=     6 aa     0.292401         1.08422        -2.05161    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.90422330     iterations=     8 aa     -1.00526       -0.580031E-01     1.42514    
guidesymopt> BEST orientation guidesym value     -21.90422330     for aa      2.367837062        0.2910603117        0.8724301176     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6687415     RMS=    0.6208772943E-02
guidesymcheck> mean and sd:         0.3412210418        0.3605610214 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.4324791597        1.4324791597       -2.9880184317
      48        1.5726201904        1.5726201904       -3.2114042900
guidesymcheck> suggest replacing atom       48 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9576 E=     -120.6683723799 steps=   41 RMS= 0.73402E-02                               t=      586.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9577 E=     -119.5935067255 steps=   55 RMS= 0.79399E-02                               t=      586.9
guidesymcheck> mean and sd:         0.3532850895        0.3932580855 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6326036618        3.2052238522       -2.9683617883
      37        1.9886221817        2.0748249477       -3.0396947577
guidesymcheck> suggest replacing atom       37 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9578 E=     -119.2547846038 steps=   63 RMS= 0.74639E-02                               t=      587.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9579 E=     -120.6675410654 steps=   38 RMS= 0.73573E-02                               t=      587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9580 E=    -120.669056325490     steps=   57 RMS= 0.53805E-02 Markov E=    -120.668741459311     t=      587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9581 E=    -120.498439972277     steps=   67 RMS= 0.52011E-02 Markov E=    -120.669056325490     t=      587.1
guidesymopt> initial guidesym value for identity orientation=    -20.55143406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51960683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77214068     iterations=     9 aa      2.33155        0.224976E-01     2.11983    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03592216     iterations=    10 aa     0.905362       -0.224463         1.31079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03592216     iterations=    16 aa      2.40583         1.59322        -1.32544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81604762     iterations=     7 aa     0.110620         1.08498        0.852608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03592216     iterations=     9 aa     -1.15577         1.96735       -0.987184E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11057409     iterations=    13 aa      1.93215         1.04707       -0.330975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59428398     iterations=     8 aa     -1.16610       -0.113415        0.525813    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.51960683     iterations=    18 aa      2.37444        0.452147        0.968350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22662545     iterations=     8 aa      2.20094       -0.601392       -0.472137    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.51960683     iterations=    12 aa      1.72944        -1.38807        0.758340E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03592216     iterations=    10 aa     -2.15705        0.919359        0.556508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74290910     iterations=     8 aa      1.86057         1.45932        0.690835E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59428398     iterations=     7 aa     0.299496E-01    -2.45402        -1.56503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98504198     iterations=     8 aa    -0.602135         2.09574       -0.249103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68713694     iterations=    19 aa     -1.39270        -1.00143         1.24742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68713694     iterations=     8 aa      1.23348         1.32829         1.52817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52478759     iterations=    15 aa     0.998842         1.29589         1.43936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69548897     iterations=    11 aa    -0.163300        -1.33590        -2.25890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03592216     iterations=    11 aa     0.598253       -0.623985        0.260417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85561932     iterations=     6 aa    -0.452111E-01    0.108689       -0.579025    
guidesymopt> BEST orientation guidesym value     -21.51960683     for aa      1.729437635        -1.388069570        0.7583398655E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4984400     RMS=    0.5201060097E-02
guidesymcheck> mean and sd:         0.3894308609        0.3268645037 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.4599914992        1.4599914992       -3.6476060363
      46        1.6950362855        1.6950362855       -3.6550975288
guidesymcheck> suggest replacing atom       46 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9582 E=     -119.3435378648 steps=   92 RMS= 0.77143E-02                               t=      587.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9583 E=     -119.8520814719 steps=   55 RMS= 0.57446E-02                               t=      587.2
guidesymcheck> mean and sd:         0.3633304521        0.2638967935 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.1809118759        1.5990516698       -3.2278665615
       6        1.2039737754        2.1180645325       -3.2109636361
guidesymcheck> suggest replacing atom        6 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9584 E=     -119.5376514750 steps=  103 RMS= 0.68307E-02                               t=      587.2
guidesymcheck> suggest replacing atom       48 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9585 E=     -119.7760835032 steps=  107 RMS= 0.65478E-02                               t=      587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9586 E=    -119.167595475267     steps=   98 RMS= 0.69637E-02 Markov E=    -120.498439972277     t=      587.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9587 E=    -119.795540532475     steps=  109 RMS= 0.63612E-02 Markov E=    -120.498439972277     t=      587.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9588 E=    -120.497760668203     steps=   66 RMS= 0.77990E-02 Markov E=    -120.498439972277     t=      587.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9589 E=    -120.268238927129     steps=   88 RMS= 0.75270E-02 Markov E=    -120.497760668203     t=      587.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9590 E=    -120.787853052200     steps=   94 RMS= 0.72665E-02 Markov E=    -120.497760668203     t=      587.6
guidesymopt> initial guidesym value for identity orientation=    -20.55273542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50208121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03037576     iterations=    15 aa    -0.606373         1.07289         2.51450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69325960     iterations=    22 aa    -0.979310        -1.45478        -1.08213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02474976     iterations=    17 aa    -0.773312       -0.589504       -0.215291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02474976     iterations=     9 aa    -0.513985       -0.834213        0.460339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91420896     iterations=    12 aa     0.234561       -0.825193       -0.615485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02474976     iterations=     9 aa    -0.962488       -0.290272       -0.872819    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.50208121     iterations=    21 aa      2.08944       -0.625357        0.651679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61282474     iterations=     6 aa     -1.90536        0.593987        0.607690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38553698     iterations=    12 aa    -0.819148        -1.63395         1.24402    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.50208121     iterations=    10 aa      1.70577         2.40145         1.62720    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.50208121     iterations=    12 aa     -1.10778        0.146611         1.29057    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.50208121     iterations=    15 aa    -0.907091        0.525504        0.582627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61282474     iterations=    14 aa    -0.203694         2.05378       -0.912204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82015983     iterations=     8 aa     0.352639E-01     1.09597        0.961649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63629765     iterations=    10 aa    -0.324091         1.46198        0.435428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51972049     iterations=    10 aa     -2.19306        0.666722        -2.04013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02474976     iterations=     9 aa    -0.865188       -0.464306       -0.507175    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.50208121     iterations=    11 aa    -0.977938        0.417928        0.801929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60736335     iterations=     7 aa      1.53638       -0.310278       -0.786400E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.50208121     iterations=     9 aa     -1.41470        -2.10487        -1.39211    
guidesymopt> BEST orientation guidesym value     -21.50208121     for aa    -0.9779378451        0.4179284602        0.8019292542     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7878531     RMS=    0.7266488745E-02
guidesymcheck> mean and sd:         0.4002450056        0.3107978345 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3834734262        0.2869271275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.2523529695        1.8500644676       -3.5869551096
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9591 E=    -120.905205606116     steps=   62 RMS= 0.63565E-02 Markov E=    -120.787853052200     t=      587.7
guidesymopt> initial guidesym value for identity orientation=    -20.52467632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50729185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64560933     iterations=     6 aa    -0.491967        -1.65105       -0.645275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04423174     iterations=    12 aa     0.948030         1.97397        0.468730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04423174     iterations=     7 aa      2.30034       -0.519554        -1.02569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54940881     iterations=    15 aa     -1.65037        0.749088         1.88431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04423174     iterations=    12 aa      2.28651       -0.129257       -0.861785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04423174     iterations=     7 aa     -1.11314        0.300150        -1.77261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87880738     iterations=    14 aa     -2.49999       -0.385938         1.05672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04423174     iterations=    15 aa    -0.943598       -0.357641       -0.646300    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50729185     iterations=    20 aa    -0.286664         1.02563       -0.820811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04423174     iterations=    16 aa    -0.997935E-01    -1.08045         1.39033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82277783     iterations=    10 aa     0.536996         2.40684        0.671680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50431006     iterations=    13 aa      1.36186       -0.875952       -0.679727    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50729185     iterations=    13 aa    -0.513376        0.902811       -0.377901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44635575     iterations=     7 aa      1.01404         1.05647       -0.598516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04423174     iterations=    13 aa      1.96410        0.920928       -0.319843    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50729185     iterations=    11 aa      1.02374        -1.85770       -0.263873    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50729185     iterations=    11 aa     -2.48682        -1.49484        -1.61761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87880738     iterations=     7 aa     0.787485         2.34078       -0.956294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50431006     iterations=    14 aa     -1.09089        -1.47269         1.61732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89406007     iterations=     9 aa    -0.684384         2.24704       -0.606543    
guidesymopt> BEST orientation guidesym value     -21.50729185     for aa    -0.7580743975        0.7020413710        0.1799031147     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9052056     RMS=    0.6356530534E-02
guidesymcheck> mean and sd:         0.4028862384        0.3208732872 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3894016038        0.2981725189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3128713352        1.3324131095       -3.5694577794
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9592 E=    -119.783043247087     steps=  100 RMS= 0.70337E-02 Markov E=    -120.905205606116     t=      587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9593 E=    -119.724838315701     steps=  107 RMS= 0.67918E-02 Markov E=    -120.905205606116     t=      587.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9594 E=    -119.148475526610     steps=  101 RMS= 0.66245E-02 Markov E=    -120.905205606116     t=      587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9595 E=    -120.904553220230     steps=   59 RMS= 0.71249E-02 Markov E=    -120.905205606116     t=      587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9596 E=    -120.268408226301     steps=   86 RMS= 0.79983E-02 Markov E=    -120.904553220230     t=      588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9597 E=    -120.061961557025     steps=   78 RMS= 0.66401E-02 Markov E=    -120.904553220230     t=      588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9598 E=    -120.505845166390     steps=  112 RMS= 0.70383E-02 Markov E=    -120.904553220230     t=      588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9599 E=    -119.480980259952     steps=   72 RMS= 0.66617E-02 Markov E=    -120.904553220230     t=      588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9600 E=    -120.560250994189     steps=   59 RMS= 0.59894E-02 Markov E=    -120.904553220230     t=      588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9601 E=    -119.801718151301     steps=   71 RMS= 0.69662E-02 Markov E=    -120.904553220230     t=      588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9602 E=    -120.905360189894     steps=   60 RMS= 0.55119E-02 Markov E=    -120.904553220230     t=      588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9603 E=    -120.904752499690     steps=   65 RMS= 0.69565E-02 Markov E=    -120.905360189894     t=      588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9604 E=    -120.131066902183     steps=  121 RMS= 0.78006E-02 Markov E=    -120.904752499690     t=      588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9605 E=    -120.077881939121     steps=   68 RMS= 0.77631E-02 Markov E=    -120.904752499690     t=      588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9606 E=    -120.060637244175     steps=  110 RMS= 0.72281E-02 Markov E=    -120.904752499690     t=      588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9607 E=    -119.600990443962     steps=   97 RMS= 0.60878E-02 Markov E=    -120.904752499690     t=      588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9608 E=    -119.873313055654     steps=   72 RMS= 0.63837E-02 Markov E=    -120.904752499690     t=      588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9609 E=    -119.598127236329     steps=   93 RMS= 0.58633E-02 Markov E=    -120.904752499690     t=      588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9610 E=    -119.773531422840     steps=  120 RMS= 0.67128E-02 Markov E=    -120.904752499690     t=      588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9611 E=    -120.321368784894     steps=   80 RMS= 0.57410E-02 Markov E=    -120.904752499690     t=      588.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9612 E=    -120.633726447662     steps=   77 RMS= 0.68671E-02 Markov E=    -120.904752499690     t=      588.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9613 E=    -119.724803924558     steps=  163 RMS= 0.70314E-02 Markov E=    -120.904752499690     t=      588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9614 E=    -120.478749351248     steps=  144 RMS= 0.56638E-02 Markov E=    -120.904752499690     t=      588.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9615 E=    -120.609596876051     steps=   96 RMS= 0.47056E-02 Markov E=    -120.904752499690     t=      589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9616 E=    -120.138234771270     steps=   81 RMS= 0.58993E-02 Markov E=    -120.904752499690     t=      589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9617 E=    -120.425529770578     steps=  147 RMS= 0.63988E-02 Markov E=    -120.904752499690     t=      589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9618 E=    -119.957285031652     steps=   92 RMS= 0.61406E-02 Markov E=    -120.904752499690     t=      589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9619 E=    -120.800704475080     steps=   75 RMS= 0.53986E-02 Markov E=    -120.904752499690     t=      589.2
guidesymopt> initial guidesym value for identity orientation=    -20.52025163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61894258    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96319503     iterations=    11 aa      1.34705         1.65923        0.212471    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61894258     iterations=     8 aa      2.32834        0.568397         1.17933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54789250     iterations=     7 aa     -1.53056       -0.468683        0.694635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84236322     iterations=     9 aa     -2.07988        0.161986        0.422035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77933826     iterations=     8 aa      1.51111         1.81774        0.266183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96319503     iterations=    20 aa     -1.09301       -0.743336E-02    -1.27352    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.61894258     iterations=     9 aa     0.352019        -2.16902       -0.669954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36423521     iterations=    18 aa    -0.796844        0.377589         2.11033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94357038     iterations=    13 aa     -1.97498        -1.08634       -0.199143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67232711     iterations=    20 aa      2.85052         1.18029        0.154736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58437879     iterations=    12 aa     0.634518         1.62204        -2.35816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31057588     iterations=     8 aa    -0.479747         2.06669        0.447579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84236322     iterations=     8 aa     0.905983         1.08927         2.26953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85183496     iterations=    20 aa     -1.74544        -1.49997       -0.141767    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61894258     iterations=     9 aa    -0.893505        0.523424        0.553871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72987110     iterations=    10 aa     -1.10432         1.03368         2.59734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49815788     iterations=     8 aa     -1.11812        -1.27795       -0.495778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92490022     iterations=    13 aa     0.929079       -0.114293         1.55147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58437879     iterations=     7 aa     0.509064        -1.97133        -1.08502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67232711     iterations=     8 aa     -1.06271        -2.91100       -0.165116    
guidesymopt> BEST orientation guidesym value     -21.61894258     for aa      2.142942156       -0.5138906652        0.6953169742     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8007045     RMS=    0.5398584460E-02
guidesymcheck> mean and sd:         0.3636571544        0.2727961214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3878222949        0.3287774835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4252254890        1.8080163392       -3.3828141498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9620 E=    -119.853684702917     steps=   61 RMS= 0.49767E-02 Markov E=    -120.800704475080     t=      589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9621 E=    -119.603664985154     steps=   74 RMS= 0.74972E-02 Markov E=    -120.800704475080     t=      589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9622 E=    -120.800631573479     steps=   64 RMS= 0.59496E-02 Markov E=    -120.800704475080     t=      589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9623 E=    -120.050905564962     steps=  113 RMS= 0.70156E-02 Markov E=    -120.800631573479     t=      589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9624 E=    -120.800393121981     steps=   65 RMS= 0.61010E-02 Markov E=    -120.800631573479     t=      589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9625 E=    -120.566135942920     steps=   99 RMS= 0.53102E-02 Markov E=    -120.800393121981     t=      589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9626 E=    -118.876679761261     steps=  122 RMS= 0.48816E-02 Markov E=    -120.800393121981     t=      589.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9627 E=    -120.357761069860     steps=   69 RMS= 0.49400E-02 Markov E=    -120.800393121981     t=      589.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9628 E=    -119.587188834719     steps=   80 RMS= 0.67492E-02 Markov E=    -120.800393121981     t=      589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9629 E=    -120.040814020787     steps=   65 RMS= 0.54411E-02 Markov E=    -120.800393121981     t=      589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9630 E=    -119.626738045091     steps=   88 RMS= 0.71697E-02 Markov E=    -120.800393121981     t=      589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9631 E=    -119.567909310209     steps=  110 RMS= 0.69809E-02 Markov E=    -120.800393121981     t=      589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9632 E=    -118.753335420258     steps=  117 RMS= 0.67119E-02 Markov E=    -120.800393121981     t=      589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9633 E=    -120.800627074547     steps=   60 RMS= 0.69126E-02 Markov E=    -120.800393121981     t=      589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9634 E=    -120.262422724990     steps=   96 RMS= 0.68483E-02 Markov E=    -120.800627074547     t=      590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9635 E=    -120.800690977333     steps=   64 RMS= 0.54359E-02 Markov E=    -120.800627074547     t=      590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9636 E=    -119.488583956495     steps=  112 RMS= 0.79158E-02 Markov E=    -120.800690977333     t=      590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9637 E=    -118.526537652041     steps=   58 RMS= 0.55879E-02 Markov E=    -120.800690977333     t=      590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9638 E=    -120.125287302190     steps=   64 RMS= 0.59676E-02 Markov E=    -120.800690977333     t=      590.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9639 E=    -119.470924019868     steps=   78 RMS= 0.77086E-02 Markov E=    -120.800690977333     t=      590.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9640 E=    -120.575434850639     steps=   95 RMS= 0.79794E-02 Markov E=    -120.800690977333     t=      590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9641 E=    -119.989611402588     steps=   61 RMS= 0.61993E-02 Markov E=    -120.800690977333     t=      590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9642 E=    -120.800336416596     steps=   65 RMS= 0.73367E-02 Markov E=    -120.800690977333     t=      590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9643 E=    -120.290582798507     steps=   66 RMS= 0.71828E-02 Markov E=    -120.800336416596     t=      590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9644 E=    -120.365798451795     steps=   99 RMS= 0.69894E-02 Markov E=    -120.800336416596     t=      590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9645 E=    -120.040172221142     steps=   92 RMS= 0.76472E-02 Markov E=    -120.800336416596     t=      590.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9646 E=    -120.336410281151     steps=  139 RMS= 0.32886E-02 Markov E=    -120.800336416596     t=      590.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9647 E=    -120.242995217579     steps=   76 RMS= 0.79389E-02 Markov E=    -120.800336416596     t=      590.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9648 E=    -118.390578095640     steps=   69 RMS= 0.70384E-02 Markov E=    -120.800336416596     t=      590.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9649 E=    -120.214301163354     steps=  209 RMS= 0.75097E-02 Markov E=    -120.800336416596     t=      590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9650 E=    -119.793837702387     steps=  106 RMS= 0.52975E-02 Markov E=    -120.800336416596     t=      590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9651 E=    -118.465456564628     steps=   82 RMS= 0.77119E-02 Markov E=    -120.800336416596     t=      590.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9652 E=    -119.332425584123     steps=   81 RMS= 0.62529E-02 Markov E=    -120.800336416596     t=      590.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9653 E=    -120.277824388367     steps=   86 RMS= 0.58666E-02 Markov E=    -120.800336416596     t=      591.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9654 E=    -119.502060798585     steps=   79 RMS= 0.77396E-02 Markov E=    -120.800336416596     t=      591.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9655 E=    -118.675543496987     steps=   75 RMS= 0.72420E-02 Markov E=    -120.800336416596     t=      591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9656 E=    -120.799077367343     steps=   48 RMS= 0.68810E-02 Markov E=    -120.800336416596     t=      591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9657 E=    -120.905236835743     steps=  110 RMS= 0.65557E-02 Markov E=    -120.799077367343     t=      591.2
guidesymopt> initial guidesym value for identity orientation=    -20.50847027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49704598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29066321     iterations=    13 aa     -1.04728       -0.599812        -1.64306    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.49704598     iterations=    10 aa    -0.103239         1.09010        -1.13249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05256603     iterations=    13 aa     -1.01039       -0.229513       -0.858474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63034055     iterations=    11 aa    -0.211237        0.138806         1.78368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96640512     iterations=    31 aa     -2.07034         1.76852        -1.31139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88831409     iterations=    14 aa    -0.441843       -0.943053        -1.98484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88831409     iterations=     9 aa     0.987768       -0.242347E-01     1.69768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80939740     iterations=    10 aa     -1.93038         2.26850         1.20994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57116602     iterations=     7 aa      1.50244         1.39105        -2.36823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96640512     iterations=     9 aa      1.02536       -0.305882        -1.87181    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.49704598     iterations=    22 aa    -0.191246         1.06117       -0.981892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05256603     iterations=    14 aa      2.27450       -0.205992       -0.882013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88831409     iterations=    14 aa     0.723802       -0.498292        0.626670    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.49704598     iterations=    14 aa      1.94798         2.02363         1.58429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89749738     iterations=    11 aa     0.962051        0.535864         2.20756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63034055     iterations=    12 aa    -0.130165        0.189761         1.01113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96640512     iterations=    21 aa     -1.34299         2.74811        -1.43222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80939740     iterations=     8 aa    -0.928820E-01   -0.868719         1.61744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84433437     iterations=    11 aa      1.03835       -0.347715        0.237950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61556481     iterations=     6 aa      1.14357        -1.33673        0.842183    
guidesymopt> BEST orientation guidesym value     -21.49704598     for aa    -0.1032393349         1.090101000        -1.132487895     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9052368     RMS=    0.6555678959E-02
guidesymcheck> mean and sd:         0.4096123969        0.3312138464 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3844232277        0.2924741544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3438505861        1.3669965821       -3.5702036073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9658 E=    -120.422036533296     steps=   75 RMS= 0.50679E-02 Markov E=    -120.905236835743     t=      591.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9659 E=    -120.904937201663     steps=   59 RMS= 0.70568E-02 Markov E=    -120.905236835743     t=      591.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9660 E=    -119.639553008996     steps=   68 RMS= 0.78015E-02 Markov E=    -120.904937201663     t=      591.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9661 E=    -120.905667002354     steps=   65 RMS= 0.46999E-02 Markov E=    -120.904937201663     t=      591.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9662 E=    -119.586771897486     steps=  110 RMS= 0.62466E-02 Markov E=    -120.905667002354     t=      591.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9663 E=    -119.720108109706     steps=  110 RMS= 0.67928E-02 Markov E=    -120.905667002354     t=      591.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9664 E=    -120.302735382985     steps=   74 RMS= 0.58753E-02 Markov E=    -120.905667002354     t=      591.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9665 E=    -120.825884443148     steps=  115 RMS= 0.56848E-02 Markov E=    -120.905667002354     t=      591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9666 E=    -119.833853349175     steps=  101 RMS= 0.74107E-02 Markov E=    -120.905667002354     t=      591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9667 E=    -120.889783055264     steps=   94 RMS= 0.66367E-02 Markov E=    -120.905667002354     t=      591.7
guidesymopt> initial guidesym value for identity orientation=    -20.25847110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69233079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65812500     iterations=    15 aa     -1.14021        0.489267        -2.10978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03689427     iterations=     8 aa    -0.787228        0.692577        0.267142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40253411     iterations=    14 aa     -1.76680         1.72237        0.293966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70622119     iterations=    12 aa     -2.11626        -1.56827         1.24001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65812500     iterations=    13 aa     -1.13719        0.304006        -1.86024    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03689427     iterations=    11 aa      2.32197        0.406348         1.17214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14292562     iterations=    10 aa     -1.69309       -0.989025       -0.844493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69233079     iterations=    18 aa     -1.82281        -1.32016       -0.188019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70622119     iterations=    12 aa     0.227024       -0.947667        -1.23702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20508322     iterations=     9 aa     -1.64630        0.212987       -0.590404    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03689427     iterations=    21 aa     -1.16568        0.373684E-01     1.50359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70622119     iterations=    12 aa     0.907819       -0.221476        0.796096    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03689427     iterations=    11 aa     0.423818        -2.11320       -0.599516    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70622119     iterations=     6 aa     0.190554       -0.964550        -1.31050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65812500     iterations=    14 aa      2.30067       -0.815898        -1.18513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19903158     iterations=     7 aa     -1.72844        -1.02558        -2.13961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69233079     iterations=    12 aa     -2.19868       -0.676402       -0.533780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94448538     iterations=    11 aa     0.165337         1.68573        0.785326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06116025     iterations=    10 aa     0.903134         2.28885       -0.757047E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94448538     iterations=     6 aa      1.49597        -1.37357         2.14608    
guidesymopt> BEST orientation guidesym value     -21.03689427     for aa     -1.165682243        0.3736839270E-01     1.503593884     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8897831     RMS=    0.6636658084E-02
guidesymcheck> mean and sd:         0.4117483916        0.3079419268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3479963573        1.3479963573       -3.3773565680
guidesymcheck> mean and sd:         0.4155407213        0.3322783083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6579458142        2.0225048262       -3.9236343893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9668 E=    -120.929295700362     steps=   61 RMS= 0.68460E-02 Markov E=    -120.889783055264     t=      591.8
guidesymopt> initial guidesym value for identity orientation=    -20.15024562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68962755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58891069     iterations=    18 aa      2.06798        0.671391       -0.567124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66461267     iterations=    13 aa     -1.80317        -1.64550         1.35016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93612060     iterations=     9 aa    -0.996054       -0.832827        -1.38879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18892632     iterations=    32 aa      1.48628       -0.834522        0.482677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58891069     iterations=     7 aa     -1.12878       -0.441415E-03    -1.44239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13456827     iterations=     7 aa    -0.775110       -0.199576        -1.61743    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03914302     iterations=    14 aa      2.26973        0.926932         1.36181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58891069     iterations=    11 aa      1.48825         1.51023       -0.654927E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03914302     iterations=    14 aa    -0.357940E-01     1.14596        -1.24526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48566545     iterations=     9 aa    -0.807886E-01    0.148031        0.172767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68962755     iterations=    12 aa     0.619110        0.699502        0.128400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58891069     iterations=    10 aa    -0.151118        -1.07675         1.14834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68962755     iterations=     9 aa     -1.53719        -1.58544        0.265531E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58891069     iterations=     7 aa    -0.992562       -0.356125       -0.825114    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03914302     iterations=     9 aa    -0.835955        0.666063        0.313105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58891069     iterations=    14 aa    -0.364664E-01    -1.11223         1.33910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88875023     iterations=    12 aa     0.927444       -0.111781        0.991664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58891069     iterations=    13 aa    -0.865495       -0.557335       -0.411996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88875023     iterations=    23 aa    -0.248516        -1.07792        -2.10386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48566545     iterations=    14 aa    -0.219123       -0.158894E-01     2.45308    
guidesymopt> BEST orientation guidesym value     -21.03914302     for aa      2.269725242        0.9269315693         1.361806038     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9292957     RMS=    0.6845961458E-02
guidesymcheck> mean and sd:         0.3964144793        0.3129555055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.3361295721        1.3361295721       -2.9438197711
guidesymcheck> mean and sd:         0.4476405568        0.4368192066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.5377554069        3.8738849790       -2.9438197711
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9669 E=    -120.648809043002     steps=   73 RMS= 0.74117E-02 Markov E=    -120.929295700362     t=      591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9670 E=    -120.944231073792     steps=   69 RMS= 0.73254E-02 Markov E=    -120.929295700362     t=      591.9
guidesymopt> initial guidesym value for identity orientation=    -20.14574355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68770105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11458741     iterations=     7 aa     0.128905         1.74391       -0.580798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54762172     iterations=    14 aa    -0.982018       -0.353418       -0.802608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54762172     iterations=    16 aa      2.28589       -0.835106E-01   -0.929599    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87847291     iterations=     7 aa    -0.694967         2.22940       -0.650533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68770105     iterations=    12 aa    -0.837495         1.02494         2.64456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68770105     iterations=    14 aa     -2.33299       -0.145745       -0.772301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20420697     iterations=     9 aa     0.117929        -1.52449        0.211654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39748009     iterations=    12 aa     0.248107       -0.124692        -2.18465    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18964194     iterations=    15 aa     -1.81472        -1.53183        -2.13034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24195671     iterations=    14 aa      1.69349       -0.197032       -0.374759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02388540     iterations=    18 aa    -0.577163        -2.08665        -1.78150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21404642     iterations=    13 aa     0.489514E-01    -1.54783       -0.610971E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99946809     iterations=    13 aa     -1.25994       -0.598445         2.26810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21404642     iterations=    10 aa      1.27915         1.22415        -1.33154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87847291     iterations=    12 aa     0.701895       -0.551911       -0.352805E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46925059     iterations=     8 aa    -0.458090E-01    0.177188       -0.241667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12638569     iterations=     9 aa     -2.01166         1.90958        0.991311    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99946809     iterations=     8 aa     -1.23386       -0.179350         1.76620    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99946809     iterations=    14 aa    -0.373566         1.02500       -0.672590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54762172     iterations=    14 aa     -2.73295         1.36206         1.60603    
guidesymopt> BEST orientation guidesym value     -20.99946809     for aa    -0.3735661944         1.024999451       -0.6725902401     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9442311     RMS=    0.7325424988E-02
guidesymcheck> mean and sd:         0.4564689382        0.4442529286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.6160587366        2.6160587366       -2.9332716127
guidesymcheck> mean and sd:         0.4037686828        0.3146061421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3609801333        3.9770388699       -2.9332716127
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9671 E=    -119.637313243595     steps=   83 RMS= 0.70256E-02 Markov E=    -120.944231073792     t=      592.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9672 E=    -120.048350775528     steps=   67 RMS= 0.72376E-02 Markov E=    -120.944231073792     t=      592.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9673 E=    -120.249210018794     steps=   92 RMS= 0.55267E-02 Markov E=    -120.944231073792     t=      592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9674 E=    -120.500995161426     steps=   64 RMS= 0.70348E-02 Markov E=    -120.944231073792     t=      592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9675 E=    -120.631364571493     steps=   78 RMS= 0.79259E-02 Markov E=    -120.944231073792     t=      592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9676 E=    -120.911288289507     steps=   71 RMS= 0.56262E-02 Markov E=    -120.944231073792     t=      592.2
guidesymopt> initial guidesym value for identity orientation=    -20.18284635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38134352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61394638     iterations=     6 aa     0.829482       -0.688568       -0.420468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90128911     iterations=    12 aa     0.807631       -0.371877        0.416814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25884510     iterations=    15 aa    -0.817856E-01    -1.61140        0.340458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18872801     iterations=    18 aa    -0.575071         1.61788        0.476283E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66444403     iterations=    15 aa      1.64220        -2.16244         1.31829    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90128911     iterations=    13 aa    -0.405747        -1.08075        -2.33922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40055299     iterations=    12 aa     -2.95331       -0.125516       -0.138777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66444403     iterations=    11 aa     0.937908        0.206753        -1.06163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56949655     iterations=    20 aa    -0.731030        -2.02493        0.627528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67604372     iterations=    12 aa      1.75050        -2.22458        -1.54597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66444403     iterations=     8 aa     -2.40523        0.367695       -0.964462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09536725     iterations=     8 aa    -0.991639         1.04087       -0.426449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12116135     iterations=    11 aa     0.114237        -2.56294        -1.90992    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90128911     iterations=    17 aa     -2.06142        0.951307        0.236327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67604372     iterations=    24 aa     -1.27410         2.23603         1.37177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40055299     iterations=    11 aa     0.171802        0.112126        0.123262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82963528     iterations=     6 aa     -1.15875         1.25046       -0.324009E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56949655     iterations=     9 aa     0.664432        0.824362        0.350610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27912824     iterations=    22 aa    -0.301300        0.270878        0.374202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66444403     iterations=     9 aa     -2.40061        0.266955       -0.928078    
guidesymopt> BEST orientation guidesym value     -20.90128911     for aa    -0.4057468899        -1.080747514        -2.339224142     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9112883     RMS=    0.5626234562E-02
guidesymcheck> mean and sd:         0.4564889675        0.3892788694 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.8508662324        1.8508662324       -3.2913863478
      19        1.9357067427        1.9357067427       -3.2599950164
guidesymcheck> suggest replacing atom       19 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9677 E=     -120.2164956568 steps=   51 RMS= 0.64599E-02                               t=      592.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9678 E=     -119.7585377557 steps=   62 RMS= 0.71320E-02                               t=      592.3
guidesymcheck> mean and sd:         0.4671560851        0.3872870498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9357067427        3.8714134855       -3.4251674749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9679 E=    -119.550511044828     steps=   95 RMS= 0.72289E-02 Markov E=    -120.911288289507     t=      592.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9680 E=    -120.911899902875     steps=   59 RMS= 0.70330E-02 Markov E=    -120.911288289507     t=      592.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9681 E=    -120.086239318726     steps=   76 RMS= 0.72630E-02 Markov E=    -120.911899902875     t=      592.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9682 E=    -120.727321789936     steps=  153 RMS= 0.73706E-02 Markov E=    -120.911899902875     t=      592.5
guidesymopt> initial guidesym value for identity orientation=    -20.05056814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30740408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24869474     iterations=     9 aa     -1.48506       -0.543340        0.717433    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92884765     iterations=    14 aa      1.67732        -1.30240        0.284507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36146665     iterations=     8 aa     -2.31648       -0.213303       -0.763862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92884765     iterations=    21 aa     -1.03380        0.336765         1.05804    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92884765     iterations=    11 aa    -0.873458        0.577251        0.572386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58891589     iterations=    13 aa     -1.87651         1.18243        0.157434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25852044     iterations=    16 aa      1.00155         3.13046        0.220445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39857666     iterations=     9 aa     0.694374        -2.16087         1.10053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01376060     iterations=    12 aa     -1.23786       -0.244784        0.118436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16005801     iterations=     9 aa    -0.682576        -2.15569        0.104032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06653837     iterations=    12 aa     0.393795        -1.47257        0.224660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25852044     iterations=    12 aa      1.21056        -2.67776        0.451372E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92884765     iterations=    20 aa      2.35380        0.500208         1.22026    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92884765     iterations=    19 aa      1.12839        -1.78678       -0.129761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58242521     iterations=     9 aa      1.18976        0.261434         1.38451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58891589     iterations=    21 aa     -1.89640         1.15237        0.175349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24869474     iterations=    10 aa     -1.43359       -0.730026        0.904049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24869474     iterations=    11 aa     0.933821         1.69720         1.72485    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92884765     iterations=    16 aa     -1.12538        0.136776         1.40424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58242521     iterations=    11 aa     -1.18910        -1.36046        -2.88415    
guidesymopt> BEST orientation guidesym value     -20.92884765     for aa    -0.8734578665        0.5772509713        0.5723856300     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7273218     RMS=    0.7370621417E-02
guidesymcheck> mean and sd:         0.4906742575        0.4923108180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        3.3420555510        3.3420555510       -3.0041646887
guidesymcheck> mean and sd:         0.4376011472        0.3651327987 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.1085931355        5.4506486865       -3.0041646887
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9683 E=    -119.492419509065     steps=  139 RMS= 0.54632E-02 Markov E=    -120.727321789936     t=      592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9684 E=    -120.308370219753     steps=   75 RMS= 0.59821E-02 Markov E=    -120.727321789936     t=      592.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9685 E=    -119.259671603469     steps=   88 RMS= 0.77975E-02 Markov E=    -120.727321789936     t=      592.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9686 E=    -119.820992726262     steps=  146 RMS= 0.78960E-02 Markov E=    -120.727321789936     t=      592.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9687 E=    -120.048512205545     steps=  142 RMS= 0.78258E-02 Markov E=    -120.727321789936     t=      592.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9688 E=    -120.210002056915     steps=   70 RMS= 0.74874E-02 Markov E=    -120.727321789936     t=      592.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9689 E=    -119.613185025379     steps=   89 RMS= 0.76977E-02 Markov E=    -120.727321789936     t=      593.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9690 E=    -120.834537985812     steps=   76 RMS= 0.70754E-02 Markov E=    -120.727321789936     t=      593.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.29545123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74110902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63026129     iterations=    16 aa    -0.790784         2.32156       -0.440161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56514674     iterations=    19 aa     -1.18477        -1.69856        0.367894E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31112959     iterations=     8 aa      1.59661        0.621658        -1.52093    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21931649     iterations=    16 aa     -1.28320       -0.688182         2.44752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62371767     iterations=     7 aa     -2.03806        0.964101        0.340754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53512832     iterations=    24 aa     -1.74754        -1.18864        0.552494E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50647312     iterations=    12 aa     0.812058       -0.820862       -0.371627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34532312     iterations=     9 aa      1.10807        0.618382        -1.36248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28973111     iterations=    10 aa      1.47767         1.79399         1.37281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53512832     iterations=    17 aa    -0.181512         1.26388         2.07399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31112959     iterations=     7 aa     0.768076         1.30965       -0.486824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23424906     iterations=    11 aa      1.86568        0.158151         1.80588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22459677     iterations=    16 aa    -0.390370        -1.13616        -1.28308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16960072     iterations=    10 aa     -1.20062        0.245748       -0.587411    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28973111     iterations=    11 aa     -1.10381       -0.599714         1.35486    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21931649     iterations=     9 aa    -0.670856E-02    -2.18458       -0.791127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50647312     iterations=    14 aa    -0.110001        -1.36597        -1.86083    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21931649     iterations=     9 aa     0.445307        -2.08107       -0.544866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74110902     iterations=    12 aa    -0.135914        -2.95643       -0.119173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63026129     iterations=    15 aa     0.834406        0.118291         1.70871    
guidesymopt> BEST orientation guidesym value     -21.21931649     for aa    -0.6708556004E-02    -2.184582815       -0.7911267311     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8345380     RMS=    0.7075405454E-02
guidesymcheck> mean and sd:         0.3910287649        0.3086580624 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7558349354        1.7558349354       -3.1356647813
guidesymcheck> mean and sd:         0.4125192980        0.3356278396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5361004841        3.2919354195       -3.1356647813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9691 E=    -119.422565669012     steps=  101 RMS= 0.73039E-02 Markov E=    -120.834537985812     t=      593.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9692 E=    -120.012983430416     steps=  153 RMS= 0.46622E-02 Markov E=    -120.834537985812     t=      593.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9693 E=    -120.481036718206     steps=   67 RMS= 0.76425E-02 Markov E=    -120.834537985812     t=      593.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9694 E=    -119.284911802772     steps=  106 RMS= 0.78676E-02 Markov E=    -120.834537985812     t=      593.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9695 E=    -120.963959126072     steps=  116 RMS= 0.58403E-02 Markov E=    -120.834537985812     t=      593.4
guidesymopt> initial guidesym value for identity orientation=    -20.31661198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59310135    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01120236     iterations=     6 aa    -0.587150        0.889916       -0.113211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41357573     iterations=    16 aa      1.09403       -0.180284        -1.25883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03297242     iterations=    11 aa     -2.64540       -0.668648       -0.857959    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01120236     iterations=     8 aa     0.834544         1.11247        -2.26589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39112068     iterations=     9 aa      1.60568       -0.601528        -2.77155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53529242     iterations=    13 aa     -1.03392        -1.76106        0.124557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18108597     iterations=     9 aa      2.48939        0.911596        -1.63055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61216374     iterations=    17 aa     0.606394       -0.538039       -0.313780E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53529242     iterations=     8 aa      1.30411       -0.154115        -1.86284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18108597     iterations=    23 aa     0.406692        -1.02602        0.972643E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18108597     iterations=    14 aa    -0.663794         1.92732        0.107364E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20221009     iterations=    14 aa    -0.106809         1.44636        -2.12940    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01120236     iterations=    13 aa     0.197685        -2.13816       -0.665738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52741709     iterations=    12 aa     0.717437         2.25373        0.614739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20221009     iterations=    10 aa      1.18422        -1.75816       -0.891895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19103711     iterations=     8 aa     -1.19471        0.324128       -0.689430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15856480     iterations=    15 aa      2.07902       -0.582140         1.48505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52741709     iterations=    15 aa      1.40363         1.82034        0.266302    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01120236     iterations=    10 aa    -0.342009         1.02751       -0.585677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19103711     iterations=     9 aa    -0.652406        -1.22555         1.63624    
guidesymopt> BEST orientation guidesym value     -21.01120236     for aa    -0.3420094567         1.027508874       -0.5856766599     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9639591     RMS=    0.5840322937E-02
guidesymcheck> mean and sd:         0.4392344538        0.3579703818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8026569431        1.8026569431       -3.1475769443
guidesymcheck> mean and sd:         0.4125573574        0.3176656887 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4242142075        1.7638685925       -3.7592174566
      19        1.5604358010        3.3630927441       -3.1475769443
guidesymcheck> suggest replacing atom       19 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9696 E=     -118.7640402276 steps=   76 RMS= 0.77238E-02                               t=      593.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9697 E=     -120.0871185996 steps=   91 RMS= 0.53462E-02                               t=      593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9698 E=    -119.033265365918     steps=  154 RMS= 0.67901E-02 Markov E=    -120.963959126072     t=      593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9699 E=    -120.241810296574     steps=   93 RMS= 0.55041E-02 Markov E=    -120.963959126072     t=      593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9700 E=    -120.513194612783     steps=   74 RMS= 0.78748E-02 Markov E=    -120.963959126072     t=      593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9701 E=    -120.981907783001     steps=   57 RMS= 0.55865E-02 Markov E=    -120.963959126072     t=      593.7
guidesymopt> initial guidesym value for identity orientation=    -20.25764043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51037360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01781726     iterations=    12 aa    -0.644639         2.43433        -1.12238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36462341     iterations=    21 aa    -0.132099         1.26298         2.06458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26294326     iterations=    17 aa     -1.88784        -1.38166         1.42100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01337681     iterations=     8 aa      1.27823        0.428041        0.244656    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97821963     iterations=    15 aa     -1.03936        0.406505        0.964126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51504579     iterations=    13 aa    -0.428458         2.34717       -0.647889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51504579     iterations=    11 aa     0.476659         2.48028       -0.968720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16706633     iterations=    10 aa    -0.375518         1.57547        0.145267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98294166     iterations=     8 aa     0.506780       -0.174257       -0.903286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12797976     iterations=     8 aa     -1.93091       -0.483472        -1.58338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35822001     iterations=    14 aa     0.362659        0.777153         1.06941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51504579     iterations=     9 aa     0.893988       -0.113366         1.15772    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97821963     iterations=    16 aa     0.846898        -1.90823       -0.298597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12565179     iterations=     9 aa      1.44333        -1.32529        0.920892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33534608     iterations=    17 aa      1.99112        0.109136       -0.970465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47360277     iterations=    15 aa     0.517128        -1.04889         2.58041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51504579     iterations=     8 aa     -2.29055        0.534905        0.522643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36462341     iterations=     9 aa     -1.06205        -1.90896        0.636480    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97821963     iterations=    13 aa     0.242892        -2.13011       -0.660761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47754481     iterations=    13 aa    -0.763557       -0.144172       -0.739725    
guidesymopt> BEST orientation guidesym value     -20.97821963     for aa     -1.039358655        0.4065054430        0.9641264652     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9819078     RMS=    0.5586540827E-02
guidesymcheck> mean and sd:         0.4367040437        0.3418216782 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6312294119        1.6312294119       -3.2130605080
guidesymcheck> mean and sd:         0.4122925559        0.3164054791 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4907960700        1.7884688892       -3.7462425604
      19        1.6114169263        3.2426463383       -3.2130605080
guidesymcheck> suggest replacing atom       19 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9702 E=     -120.9821447915 steps=   79 RMS= 0.38939E-02                               t=      593.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9703 E=     -119.2955420366 steps=   73 RMS= 0.63686E-02                               t=      593.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9704 E=    -119.202468144720     steps=  144 RMS= 0.78641E-02 Markov E=    -120.981907783001     t=      594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9705 E=    -120.981290192576     steps=   85 RMS= 0.79810E-02 Markov E=    -120.981907783001     t=      594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9706 E=    -121.009071390614     steps=  127 RMS= 0.78772E-02 Markov E=    -120.981290192576     t=      594.1
guidesymopt> initial guidesym value for identity orientation=    -20.24250949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39066511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58189922     iterations=    10 aa     0.307256       -0.888207        -1.02204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09998722     iterations=    16 aa    -0.315162        -1.08111       -0.979487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19855665     iterations=     7 aa      1.38971        -1.03580        0.646024    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58189922     iterations=    13 aa     0.388402         2.46310        -1.03274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53200552     iterations=    11 aa     0.526527         2.18508        0.619243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88994218     iterations=    13 aa    -0.798967       -0.991167        -1.06628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53032495     iterations=    11 aa    -0.847529       -0.721255       -0.260663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19855665     iterations=    12 aa      1.94253       -0.915441E-01     1.47573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48029322     iterations=    16 aa     -2.17302       -0.547646       -0.819368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09766200     iterations=     6 aa      1.69914        0.983357        0.823383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51380709     iterations=    21 aa      1.26724        -2.81745        -1.36308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02702802     iterations=     8 aa     -2.17496       -0.462547         1.60884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48029322     iterations=    18 aa    -0.402770         1.10807         1.72758    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87106792     iterations=     9 aa      1.14692         1.04161        -2.61964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51380709     iterations=    13 aa      1.89901        -2.10375        -1.30239    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87106792     iterations=    17 aa      1.51866        -1.42017        0.169553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39748244     iterations=    11 aa     -2.03379        0.347709        0.448969    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58189922     iterations=     8 aa     0.322118       -0.879827       -0.988929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51380709     iterations=    12 aa      1.77044         1.43654       -0.268265E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58189922     iterations=     9 aa     0.535291         2.46523        -1.07835    
guidesymopt> BEST orientation guidesym value     -20.87106792     for aa      1.518655040        -1.420171403        0.1695531044     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0090714     RMS=    0.7877163482E-02
guidesymcheck> mean and sd:         0.4406340696        0.3877124425 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.8855341715        1.8855341715       -2.7345235374
      19        2.2281575617        2.2281575617       -3.4307663830
guidesymcheck> suggest replacing atom       19 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9707 E=     -119.8776957401 steps=   63 RMS= 0.78728E-02                               t=      594.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9708 E=     -120.0914372104 steps=   52 RMS= 0.70532E-02                               t=      594.2
guidesymcheck> mean and sd:         0.4540866966        0.3449913902 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9709 E=    -119.791153112682     steps=   57 RMS= 0.60611E-02 Markov E=    -121.009071390614     t=      594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9710 E=    -120.689462606095     steps=   81 RMS= 0.60077E-02 Markov E=    -121.009071390614     t=      594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9711 E=    -120.397940258268     steps=  142 RMS= 0.57968E-02 Markov E=    -121.009071390614     t=      594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9712 E=    -118.817802113422     steps=   76 RMS= 0.78285E-02 Markov E=    -121.009071390614     t=      594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9713 E=    -120.784619291539     steps=   76 RMS= 0.71329E-02 Markov E=    -121.009071390614     t=      594.4
guidesymopt> initial guidesym value for identity orientation=    -20.19916527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16329278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51713850     iterations=    11 aa    -0.935118        0.763052        -2.48628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61874119     iterations=    14 aa     -1.27678         2.02248       -0.156598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47408398     iterations=    18 aa     0.953724       -0.215763         1.49323    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16329278     iterations=     9 aa     -1.27715        -2.07101        -1.37667    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33635430     iterations=     9 aa     0.785654E-01     1.51104       -0.130191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16876736     iterations=    13 aa     0.341054         2.11520       -0.538536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63141757     iterations=    11 aa     -2.39931       -0.683775        0.992421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34159531     iterations=     8 aa     0.472330        -1.50774         1.79404    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16329278     iterations=     7 aa     0.713021         1.17222        -2.14906    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16329278     iterations=     7 aa    -0.475919        -2.19829        -1.04968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48773852     iterations=    13 aa    -0.698615E-01    0.105839        -1.15624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63141757     iterations=     7 aa     0.971843        0.677534         2.45500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33635430     iterations=    12 aa    -0.678325        -1.53056       -0.681284    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09096335     iterations=    11 aa     -1.17323       -0.282558        0.583830E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63141757     iterations=    12 aa     0.736937       -0.483983        0.281993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16876736     iterations=    15 aa     -2.60595       -0.937256         1.59433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90817852     iterations=     8 aa     -2.22760         1.12803         1.39765    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16329278     iterations=    11 aa    -0.196912         1.10664       -0.899458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33635430     iterations=     9 aa     -1.71829        0.656693         1.80183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54845215     iterations=     7 aa    -0.796209        -1.95457         1.87533    
guidesymopt> BEST orientation guidesym value     -21.16329278     for aa     -1.277154403        -2.071013232        -1.376670720     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7846193     RMS=    0.7132911683E-02
guidesymcheck> mean and sd:         0.4147423892        0.3565177347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.2501461457        2.2501461457       -3.3307792722
guidesymcheck> mean and sd:         0.4075891905        0.3041200073 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9714 E=    -120.410372117376     steps=  102 RMS= 0.72931E-02 Markov E=    -120.784619291539     t=      594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9715 E=    -120.570965362357     steps=   55 RMS= 0.79550E-02 Markov E=    -120.784619291539     t=      594.5
guidesymopt> initial guidesym value for identity orientation=    -20.24093193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54158682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54158682     iterations=     9 aa     0.985615E-01     1.06877        0.964536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36362829     iterations=     8 aa     -1.82364       -0.541534         2.02496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99117630     iterations=    11 aa      1.85683       -0.755934       -0.834259    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54158682     iterations=    19 aa     -2.03831       -0.801584       -0.669353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45816734     iterations=    11 aa     0.569869        0.503742        0.118322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39177490     iterations=     9 aa    -0.520154         1.49741        0.307618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06667706     iterations=     8 aa      1.32018        -2.76479       -0.623869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36630435     iterations=    13 aa      1.87973       -0.942719         1.76265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39280073     iterations=    20 aa    -0.702352E-01    0.855265E-01    -1.51144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15938560     iterations=     7 aa     -1.28450       -0.688994        -1.77248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13851566     iterations=     7 aa      1.03932         1.84340        -1.20657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46674782     iterations=     6 aa     0.238496       -0.868476       -0.503292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40968757     iterations=     9 aa     0.436703        -2.96960       -0.124331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99117630     iterations=     9 aa     -1.24544        0.157559       -0.641094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46479487     iterations=     9 aa     0.731072        0.671170        0.434305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15938560     iterations=     9 aa     -1.25321         1.58872        0.929996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39280073     iterations=     8 aa      2.40108         1.91242        0.110597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40388039     iterations=    11 aa      1.82863        -1.95788        -1.79669    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11323696     iterations=     9 aa    -0.440199        -2.24522       -0.990852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68862202     iterations=    13 aa     0.437299       -0.750328       -0.510425    
guidesymopt> BEST orientation guidesym value     -21.11323696     for aa    -0.4401987022        -2.245220568       -0.9908524684     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5709654     RMS=    0.7954965160E-02
guidesymcheck> mean and sd:         0.4122813324        0.3358391317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8085995356        1.8085995356       -3.5287964654
guidesymcheck> mean and sd:         0.4202697480        0.3183086975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4180728284        3.2266723640       -3.5287964654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9716 E=    -120.880048695317     steps=  155 RMS= 0.74925E-02 Markov E=    -120.570965362357     t=      594.6
guidesymopt> initial guidesym value for identity orientation=    -20.35590952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45093119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31177482     iterations=     9 aa    -0.474491         1.24623         2.54707    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07056701     iterations=    11 aa      2.63790        -1.11377       -0.392736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43741088     iterations=    18 aa     -2.14176        -1.21424       -0.358171    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04768388     iterations=    11 aa     0.566665         1.19662        -2.16745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47867801     iterations=    11 aa     0.562029E-01     2.34679       -0.781161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30007325     iterations=     8 aa      2.28994        -1.12787        -1.13982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24151112     iterations=    15 aa    -0.177036         2.34090        0.368882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24151112     iterations=     9 aa    -0.702733       -0.527080        -1.19277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30007325     iterations=    11 aa    -0.596303       -0.684093        0.271132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16924565     iterations=    14 aa     -1.55739        -1.53114        -1.07424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00982069     iterations=    10 aa    -0.639433        -2.69819        0.642811    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04768388     iterations=    11 aa      1.89413         1.99729         1.57944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40168601     iterations=    25 aa     -1.35463        0.214361        -1.50003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25245930     iterations=     8 aa    -0.534466        -1.67164        -1.13808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57556139     iterations=    11 aa     0.306844        0.921837        0.796812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14546180     iterations=    10 aa    -0.386944        -1.45668       -0.299338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45093119     iterations=     7 aa     0.117153        -3.07363       -0.882227E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46635047     iterations=     9 aa     -2.59311       -0.310608        0.800620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30007325     iterations=     7 aa    -0.725430       -0.541286       -0.125023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89487690     iterations=    31 aa      1.25218        -1.81956        -1.49776    
guidesymopt> BEST orientation guidesym value     -21.04768388     for aa      1.894133140         1.997292984         1.579435099     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8800487     RMS=    0.7492470728E-02
guidesymcheck> mean and sd:         0.4018391641        0.2894520181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5814391124        1.5814391124       -3.2416640638
guidesymcheck> mean and sd:         0.4127539515        0.3022981883 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4225126067        1.6796708450       -3.5811788613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9717 E=    -120.941310031021     steps=   84 RMS= 0.73360E-02 Markov E=    -120.880048695317     t=      594.7
guidesymopt> initial guidesym value for identity orientation=    -20.26392196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41390744    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22554691     iterations=     9 aa    -0.593562        0.795687       -0.213311    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41390744     iterations=    20 aa      3.03863       -0.449533        0.119574    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22554691     iterations=     8 aa      2.31745        0.797026E-01    0.939377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90117988     iterations=     7 aa    -0.243096       -0.420282        0.798994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18398393     iterations=    24 aa     -1.92380        0.334378         1.89506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14810151     iterations=     9 aa     -1.70783        0.610217       -0.313488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98216965     iterations=    12 aa      1.88795        0.207328E-01    0.240607E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41390744     iterations=    12 aa     -3.01332       -0.964783       -0.157731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26710558     iterations=    10 aa     0.402054        -1.95347        0.161869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14476520     iterations=     8 aa      1.12281        -1.14440        -1.06627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28885257     iterations=    10 aa    -0.370054       -0.796064        0.679836    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22554691     iterations=    11 aa    -0.554174        0.826245       -0.305153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22554691     iterations=     9 aa     0.891672        -1.98551       -0.386756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19596771     iterations=    11 aa     -1.71852        -1.19871        -1.99664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60302183     iterations=    10 aa     0.522946        0.849048        0.421781    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22554691     iterations=    22 aa    -0.270895        0.992305       -0.897389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13154679     iterations=    10 aa    -0.702744       -0.218755       -0.490847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31106119     iterations=    11 aa    -0.168941         2.17350         1.04843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60302183     iterations=    13 aa      3.06340       -0.993206         1.54918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98216965     iterations=     9 aa      1.73160        0.875553        0.642383    
guidesymopt> BEST orientation guidesym value     -21.22554691     for aa    -0.5935616622        0.7956874162       -0.2133106992     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9413100     RMS=    0.7336002626E-02
guidesymcheck> mean and sd:         0.3462590872        0.2341975289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.0947054921        1.0947054921       -4.0396938087
guidesymcheck> mean and sd:         0.3478885401        0.2458914707 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.1043482526        1.4549721204       -3.1790124664
      19        1.1889676163        1.8921940224       -3.1082033619
guidesymcheck> suggest replacing atom       19 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9718 E=     -120.3485557365 steps=   62 RMS= 0.45880E-02                               t=      594.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9719 E=     -119.5469596317 steps=   67 RMS= 0.67905E-02                               t=      594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9720 E=    -119.975874181649     steps=   77 RMS= 0.69642E-02 Markov E=    -120.941310031021     t=      594.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9721 E=    -120.211694888553     steps=  109 RMS= 0.56466E-02 Markov E=    -120.941310031021     t=      594.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9722 E=    -120.129783111661     steps=   69 RMS= 0.79854E-02 Markov E=    -120.941310031021     t=      595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9723 E=    -120.973954216778     steps=   69 RMS= 0.77239E-02 Markov E=    -120.941310031021     t=      595.0
guidesymopt> initial guidesym value for identity orientation=    -20.21693083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20427362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58624213     iterations=    18 aa     0.743821        0.663534       -0.123754    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20427362     iterations=    11 aa    -0.458690        0.894448       -0.519059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37232799     iterations=    14 aa    -0.103255        0.460895E-01     1.45003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37232799     iterations=     8 aa      2.11150         2.37799        0.150317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88568589     iterations=     8 aa      1.88314         1.03955       -0.771272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07515817     iterations=    17 aa      1.54746       -0.802771        0.785129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39443855     iterations=    12 aa      1.07827        0.830120         2.70671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25654376     iterations=    10 aa     0.563982        0.445322       -0.941015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39443855     iterations=     7 aa     0.625038         2.35146        -1.01294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72150236     iterations=     9 aa     -2.26149         1.56284        0.556872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87180932     iterations=     9 aa      1.86542       -0.369243       -0.261484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89913776     iterations=    12 aa      1.64782        -1.29410       -0.523328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87180932     iterations=     7 aa      1.00200        -1.94424        -1.39804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08520535     iterations=     8 aa    -0.305326        -2.25224         2.15354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39443855     iterations=    12 aa     -2.26457        0.450970        0.706164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00568768     iterations=    14 aa     0.477315        0.516130         1.08411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98871354     iterations=     8 aa     -1.24180        -1.43510         1.05344    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07515817     iterations=    12 aa      1.46259       -0.915136        0.666995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58624213     iterations=    21 aa     0.969921        0.343309       -0.832877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08520535     iterations=    14 aa     0.490016        -1.77788        -1.79564    
guidesymopt> BEST orientation guidesym value     -21.20427362     for aa      1.856777933         2.167385022         1.537123250     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9739542     RMS=    0.7723899353E-02
guidesymcheck> mean and sd:         0.3514247183        0.2639250587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.3490228629        1.3490228629       -3.1787690089
guidesymcheck> mean and sd:         0.3437194877        0.2381465991 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9724 E=    -120.974342101300     steps=   92 RMS= 0.67413E-02 Markov E=    -120.973954216778     t=      595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9725 E=    -120.731011800823     steps=   65 RMS= 0.47552E-02 Markov E=    -120.974342101300     t=      595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9726 E=    -120.939115169338     steps=   72 RMS= 0.72452E-02 Markov E=    -120.974342101300     t=      595.2
guidesymopt> initial guidesym value for identity orientation=    -20.24858600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26332264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40212795     iterations=    21 aa     -2.22815        0.553262        0.664458    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26332264     iterations=    13 aa      2.29844         1.06681         1.28431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40212795     iterations=     8 aa     0.638874       -0.677854        0.782873E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41922861     iterations=    14 aa    -0.124313        0.200099E-01     1.81874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35417328     iterations=    14 aa     -1.29482        0.238563        -1.69852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57898839     iterations=    12 aa      1.14452       -0.517099        -2.18429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23835934     iterations=    16 aa    -0.847314       -0.721169        -2.83738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23537765     iterations=    10 aa     0.482754        -1.93415        0.218093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28688536     iterations=    10 aa     0.299090        0.619172       -0.772173E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23835934     iterations=    17 aa    -0.102518       -0.818025        -1.47954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35417328     iterations=     7 aa      2.07059        -1.36574        -1.55464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95549993     iterations=     8 aa    -0.848413        -1.00518         1.93471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97559133     iterations=    16 aa     0.487372       -0.195091E-02   -0.362776    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26332264     iterations=    11 aa     -1.02084        0.206646         1.12118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15462512     iterations=    12 aa      1.46049        0.560287        0.786841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88474943     iterations=     7 aa    -0.116901         1.72660        -2.43238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28688536     iterations=    12 aa     -2.48807       -0.769859       -0.707039    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26332264     iterations=     9 aa     -1.00503        -2.27694        -1.22686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41922861     iterations=    17 aa     -1.62229         2.81707       -0.385280E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40212795     iterations=    19 aa     0.526679       -0.770259       -0.210905    
guidesymopt> BEST orientation guidesym value     -21.26332264     for aa     -1.020835970        0.2066459884         1.121183502     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9391152     RMS=    0.7245187016E-02
guidesymcheck> mean and sd:         0.3412914949        0.2356831654 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3464328594        0.2561971188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.1830836948        1.4602637648       -3.1842410986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9727 E=    -120.176496836336     steps=   91 RMS= 0.69456E-02 Markov E=    -120.939115169338     t=      595.3
guidesymopt> initial guidesym value for identity orientation=    -20.16286110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64456609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10266847     iterations=    15 aa    -0.120608E-01    0.553952         1.12856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10266847     iterations=    12 aa     -2.81877        0.441556       -0.704813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43620673     iterations=    10 aa     -1.30804        0.282434        -1.81888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29885889     iterations=    17 aa    -0.755422       -0.466261       -0.302142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28365235     iterations=     9 aa     -1.98100        -1.27680         1.57082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81347761     iterations=     7 aa    -0.307516         2.71997        -1.17660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43620673     iterations=    19 aa     -1.06166         1.64291        -2.98454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31234695     iterations=    13 aa    -0.871337         2.06276       -0.617275    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33999329     iterations=    18 aa     0.655888E-01   -0.967756        -1.08786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28693252     iterations=    19 aa     0.320805         1.53358       -0.442391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25097897     iterations=     8 aa     0.745180         1.01223        -1.21704    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33143350     iterations=     6 aa      2.20400       -0.513713        0.634056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43620673     iterations=    12 aa      1.01722         1.74708        0.275258    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33143350     iterations=    14 aa     0.618814         1.08575        -2.32277    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17060194     iterations=    21 aa     -1.00975         1.48467        -1.23740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40672258     iterations=    24 aa    -0.211761        0.608580E-01     1.35993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17060194     iterations=    11 aa    -0.149458        -2.37564         2.21983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29885889     iterations=     9 aa    -0.987443        0.160258        -1.62328    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33143350     iterations=     8 aa     -1.03430        0.762995E-01     1.33750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25441934     iterations=     7 aa    -0.685701        0.604570         2.45881    
guidesymopt> BEST orientation guidesym value     -21.33143350     for aa     0.6188139200         1.085751346        -2.322772489     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1764968     RMS=    0.6945569305E-02
guidesymcheck> mean and sd:         0.3666860314        0.2863910995 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3187275682        1.3187275682       -3.6393018781
guidesymcheck> mean and sd:         0.3666388523        0.2795985241 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9728 E=    -120.377193266885     steps=  123 RMS= 0.69757E-02 Markov E=    -120.176496836336     t=      595.4
guidesymopt> initial guidesym value for identity orientation=    -19.99403008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23023642    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37045154     iterations=     8 aa     -2.62436        0.140113        0.653402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16697451     iterations=    19 aa    -0.333446        -2.86140       -0.363083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94659839     iterations=     7 aa    -0.586721        0.101922         2.93102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02002104     iterations=     8 aa      1.64940       -0.982019        -1.00699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26929937     iterations=    15 aa     0.614529       -0.723446       -0.464268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25822216     iterations=    10 aa      1.25693         1.09971         2.44275    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41885317     iterations=    13 aa    -0.143178        -2.32141       -0.841757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50583306     iterations=    12 aa    -0.694016         1.04564         1.89817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25449414     iterations=     6 aa     -1.10190        0.628887        -2.22257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25449414     iterations=    10 aa     -1.11454        0.295836        -1.77393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27842599     iterations=    15 aa     -1.37542        0.872042       -0.662067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22360463     iterations=    10 aa     -1.96823       -0.966345       -0.116779E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85579026     iterations=    10 aa     -1.78658        -1.78918        0.738737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06581155     iterations=    10 aa      1.59958         1.78980       -0.254510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02002104     iterations=     8 aa      1.47284         1.11531        0.658928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26929937     iterations=    10 aa     -1.97772        0.979822        0.173720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06581155     iterations=     7 aa      2.11197         1.25192       -0.531753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77130373     iterations=     9 aa     -1.25905         1.81694        0.945529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06581155     iterations=    13 aa      2.56908        0.334513       -0.856151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37045154     iterations=     7 aa      2.25507         1.92544       -0.997901    
guidesymopt> BEST orientation guidesym value     -21.41885317     for aa    -0.1431783821        -2.321407754       -0.8417567263     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3771933     RMS=    0.6975716988E-02
guidesymcheck> mean and sd:         0.3267872504        0.2827533252 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3472928122        0.3466539579 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.3988055048        2.5314933332       -3.0661462715
       1        1.8462419623        2.3154355657       -3.6572183809
guidesymcheck> suggest replacing atom        1 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9729 E=     -120.1092750385 steps=  152 RMS= 0.78363E-02                               t=      595.5
guidesymcheck> suggest replacing atom       19 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9730 E=     -119.3606884945 steps=   54 RMS= 0.68329E-02                               t=      595.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9731 E=    -119.674072906161     steps=  189 RMS= 0.78619E-02 Markov E=    -120.377193266885     t=      595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9732 E=    -119.801291331782     steps=   67 RMS= 0.59319E-02 Markov E=    -120.377193266885     t=      595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9733 E=    -119.697359861988     steps=   94 RMS= 0.72896E-02 Markov E=    -120.377193266885     t=      595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9734 E=    -120.560826057544     steps=   75 RMS= 0.79354E-02 Markov E=    -120.377193266885     t=      595.8
guidesymopt> initial guidesym value for identity orientation=    -20.05770526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14663812    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14663812     iterations=    17 aa    -0.818524       -0.582954       -0.370935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08820053     iterations=    11 aa     -1.87796        -1.17191        -1.33009    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38984492     iterations=    16 aa      1.90908        -1.13839        0.356395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15887203     iterations=    16 aa    -0.879774         1.54238        0.729548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13782021     iterations=     9 aa    -0.251411         1.49725       -0.550077    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.38984492     iterations=    12 aa      2.12396       -0.768527        0.562329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08820053     iterations=    13 aa     -2.02152        -1.02347        -1.42367    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38984492     iterations=    16 aa    -0.868699        0.423589        0.746736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37914504     iterations=     6 aa     -2.37972       -0.807464E-01    -1.18780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19932599     iterations=    13 aa    -0.608837         2.59953         2.48940    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38984492     iterations=     7 aa      2.40951        0.378350         1.05421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13782021     iterations=     7 aa    -0.277225        -1.72725        -1.00231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99120815     iterations=     8 aa     0.162103        0.251840       -0.616990E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01228885     iterations=     9 aa      1.25555         2.00388         1.35520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27146410     iterations=    14 aa     0.236357        -2.35065         1.00625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32548979     iterations=    13 aa      1.27028       -0.360236        -2.20135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30145944     iterations=    11 aa     0.323438E-01    -1.13934        -1.70646    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38984492     iterations=    10 aa    -0.995670        0.183981         1.24310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30145944     iterations=     8 aa     0.902394         1.10446         2.63274    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38984492     iterations=    13 aa      1.10629        0.922096        -2.82791    
guidesymopt> BEST orientation guidesym value     -21.38984492     for aa    -0.9956702634        0.1839814299         1.243101495     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5608261     RMS=    0.7935446343E-02
guidesymcheck> mean and sd:         0.3512719396        0.3367827819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.8152487524        1.8152487524       -3.6601885839
guidesymcheck> mean and sd:         0.3277479261        0.2785255028 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3243505417        2.4683810308       -3.3582399296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9735 E=    -119.467271048231     steps=  177 RMS= 0.64912E-02 Markov E=    -120.560826057544     t=      595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9736 E=    -119.317309344449     steps=  116 RMS= 0.77727E-02 Markov E=    -120.560826057544     t=      596.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9737 E=    -119.933457467322     steps=   79 RMS= 0.67886E-02 Markov E=    -120.560826057544     t=      596.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9738 E=    -119.561220616722     steps=  106 RMS= 0.75282E-02 Markov E=    -120.560826057544     t=      596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9739 E=    -119.675317669808     steps=  106 RMS= 0.70278E-02 Markov E=    -120.560826057544     t=      596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9740 E=    -119.304377636143     steps=   94 RMS= 0.54638E-02 Markov E=    -120.560826057544     t=      596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9741 E=    -120.168460640677     steps=  126 RMS= 0.60730E-02 Markov E=    -120.560826057544     t=      596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9742 E=    -119.252460365062     steps=   78 RMS= 0.71997E-02 Markov E=    -120.560826057544     t=      596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9743 E=    -119.681567249307     steps=   82 RMS= 0.59727E-02 Markov E=    -120.560826057544     t=      596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9744 E=    -120.598578507033     steps=   82 RMS= 0.72171E-02 Markov E=    -120.560826057544     t=      596.4
guidesymopt> initial guidesym value for identity orientation=    -19.97682932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43195267    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43195267     iterations=    14 aa      2.38073        0.414711         1.05684    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31165954     iterations=    11 aa     0.577972        -1.69653        -1.63268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17609616     iterations=    14 aa    -0.608982        -3.25998        -1.03931    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43195267     iterations=     8 aa     0.885057        -2.02239       -0.373067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00248940     iterations=    13 aa     -1.14326        0.941248        -1.40533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24688733     iterations=     7 aa     -1.26704        0.736203         1.65300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31165954     iterations=     9 aa     0.515665        -1.73990        -1.68876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24688733     iterations=    12 aa     0.645928         1.16458       -0.980193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24688733     iterations=    14 aa     -2.23797       -0.672231        -1.67517    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23577198     iterations=     9 aa      1.69405        -1.87544         1.42810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17609616     iterations=    10 aa    -0.407250        0.926440        -2.80310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15073881     iterations=    17 aa      2.63995         1.50975        0.587700    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43195267     iterations=    15 aa     -1.12833       -0.471964         2.21216    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.43195267     iterations=     7 aa      2.31258         1.13883         1.28559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31165954     iterations=    13 aa     -1.09349         1.33378        -1.07156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16466756     iterations=    11 aa     0.179168       -0.133549E-02     2.61386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40910736     iterations=     9 aa     0.101355E-01     2.58523       -0.501837    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43195267     iterations=     9 aa    -0.972727E-01     1.01999        -1.19055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18668391     iterations=    13 aa     -1.65407         1.07438         1.37284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17609616     iterations=    15 aa    -0.594873        0.615389        -2.15279    
guidesymopt> BEST orientation guidesym value     -21.43195267     for aa    -0.9727274313E-01     1.019988097        -1.190546262     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5985785     RMS=    0.7217144117E-02
guidesymcheck> mean and sd:         0.3095725320        0.2757180317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4835367558        1.4835367558       -2.6418479416
guidesymcheck> mean and sd:         0.3287645833        0.3266357712 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.5532247078        2.1194815118       -2.6261568491
      12        1.6101231652        1.7286219021       -2.6238569421
guidesymcheck> suggest replacing atom       12 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9745 E=     -120.3379683704 steps=   59 RMS= 0.62911E-02                               t=      596.5
guidesymcheck> suggest replacing atom       41 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9746 E=     -120.5340475109 steps=   81 RMS= 0.78988E-02                               t=      596.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9747 E=    -119.811376936117     steps=  131 RMS= 0.69934E-02 Markov E=    -120.598578507033     t=      596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9748 E=    -119.480895232597     steps=  100 RMS= 0.73591E-02 Markov E=    -120.598578507033     t=      596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9749 E=    -120.434958811639     steps=   68 RMS= 0.57190E-02 Markov E=    -120.598578507033     t=      596.7
guidesymopt> initial guidesym value for identity orientation=    -19.89435090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98180073    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31648836     iterations=    13 aa     0.728436        0.760375       -0.314796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94979503     iterations=    13 aa     -1.43355        0.188136       -0.378047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88339079     iterations=    15 aa      1.04146        -1.12730        -1.45707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27403956     iterations=    10 aa    -0.479969         1.82201        -1.65412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23147878     iterations=    13 aa      1.03125        0.123521         1.38825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23147878     iterations=    17 aa     0.565555       -0.778815       -0.564473    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18874409     iterations=    10 aa     0.769538         1.03889        -2.44853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76939284     iterations=     7 aa      1.27093        0.883826        0.658016E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76939284     iterations=     9 aa    -0.290304        -1.71473         1.21902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27403956     iterations=    15 aa     -1.50947        0.511123       -0.190751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97830226     iterations=    11 aa     -2.08761       -0.956199         1.50160    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18874409     iterations=    14 aa    -0.969037        -2.28920        -1.15749    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18874409     iterations=    15 aa      1.59552        -1.50037        0.104958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05606357     iterations=    14 aa     -2.64546         1.55620         1.13565    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18874409     iterations=    18 aa    -0.290517        -2.33600       -0.910796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05606357     iterations=    15 aa    -0.864278        0.352380        -2.34372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00863283     iterations=    13 aa      1.78383         1.16639        -2.20128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22245086     iterations=    13 aa     -2.19211        0.368703         1.84445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02170428     iterations=    15 aa      1.04387        0.709794E-01    -2.50722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31648836     iterations=    11 aa    -0.524684         1.12207         1.83481    
guidesymopt> BEST orientation guidesym value     -21.18874409     for aa      1.595521397        -1.500370231        0.1049575781     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4349588     RMS=    0.5719042366E-02
guidesymcheck> mean and sd:         0.3569694296        0.3145682318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4888432349        1.4888432349       -2.7291642147
guidesymcheck> mean and sd:         0.3746781583        0.3638223804 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.4912580965        1.9995839784       -3.7041467862
       1        1.9315223819        2.2955697390       -3.3995282731
guidesymcheck> suggest replacing atom        1 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9750 E=     -119.2974279624 steps=   55 RMS= 0.79554E-02                               t=      596.7
guidesymcheck> suggest replacing atom       37 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9751 E=     -120.0563619026 steps=   52 RMS= 0.61026E-02                               t=      596.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9752 E=    -120.002777276375     steps=   82 RMS= 0.66166E-02 Markov E=    -120.434958811639     t=      596.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9753 E=    -119.341482072624     steps=  175 RMS= 0.64110E-02 Markov E=    -120.434958811639     t=      596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9754 E=    -120.446847290724     steps=   72 RMS= 0.75421E-02 Markov E=    -120.434958811639     t=      597.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.92322718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09107487    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21818295     iterations=     8 aa     -1.29269        0.997102       -0.710775    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21818295     iterations=     7 aa     0.804268        -1.53819        -1.37033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92985660     iterations=     8 aa     0.771463       -0.255104       -0.410610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26280578     iterations=    16 aa      2.11130         2.06296        -1.49935    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06307183     iterations=    11 aa    -0.142501        -2.33320       -0.859690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98915502     iterations=    12 aa    -0.466584        -1.10596       -0.988338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21818295     iterations=    13 aa      1.53785        0.473072        0.779756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99919724     iterations=     6 aa      2.13190        -2.04821       -0.248039E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36008511     iterations=    16 aa     -2.38324        0.662359        -1.35910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36008511     iterations=     7 aa    -0.343988         1.13752         1.59060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27070131     iterations=     6 aa     0.160360       -0.679131       -0.984012    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06307183     iterations=    13 aa    -0.782921        0.551166        0.409405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27070131     iterations=     9 aa    -0.936940E-01   -0.751539        -1.66338    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06307183     iterations=    11 aa     0.283303         1.07646        -1.81280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26280578     iterations=    18 aa      1.03900        0.384964         1.76465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22511771     iterations=     8 aa     -1.92476        0.750825         1.60779    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10715929     iterations=     8 aa    -0.984358         2.37697        0.843749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98354337     iterations=     6 aa      1.65429       -0.364169       -0.447910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96281539     iterations=    10 aa    -0.692038        0.144733       -0.923523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96281539     iterations=    14 aa      2.46984       -0.360513       -0.360419    
guidesymopt> BEST orientation guidesym value     -21.06307183     for aa    -0.7829208215        0.5511657819        0.4094045951     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4468473     RMS=    0.7542081958E-02
guidesymcheck> mean and sd:         0.3987501830        0.3828311459 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.7469329393        1.7469329393       -3.3762257827
      42        1.7589357089        1.7589357089       -3.9158745030
guidesymcheck> suggest replacing atom       42 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9755 E=     -120.4066255427 steps=   92 RMS= 0.77744E-02                               t=      597.1
guidesymcheck> suggest replacing atom        1 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9756 E=     -119.9148259278 steps=  146 RMS= 0.78110E-02                               t=      597.1
guidesymcheck> mean and sd:         0.3637211748        0.3021481453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4082727211        1.6119366714       -3.0814613937
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9757 E=    -119.656316112994     steps=  130 RMS= 0.76172E-02 Markov E=    -120.446847290724     t=      597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9758 E=    -119.536407452124     steps=   93 RMS= 0.71630E-02 Markov E=    -120.446847290724     t=      597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9759 E=    -120.445159654648     steps=   73 RMS= 0.79207E-02 Markov E=    -120.446847290724     t=      597.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9760 E=    -120.470259880948     steps=  107 RMS= 0.76190E-02 Markov E=    -120.445159654648     t=      597.4
guidesymopt> initial guidesym value for identity orientation=    -19.79830445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18888577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98078331     iterations=     7 aa    -0.897578         1.22788         1.14737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98078331     iterations=    16 aa      1.28082        0.927667        -1.41410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74349477     iterations=     8 aa     0.431374        0.408047E-01   -0.100501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70201029     iterations=     6 aa      1.86493        0.332609       -0.430604E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05421135     iterations=    15 aa      1.55373        -2.24231         1.46659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65925309     iterations=     8 aa    -0.546916         2.47842       -0.218796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74349477     iterations=     8 aa     0.246185       -0.518789        -2.49527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16647101     iterations=    10 aa    -0.388807        0.242242        0.286061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83973190     iterations=    11 aa      1.77474        -2.03752       -0.910441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82981879     iterations=     6 aa     0.843094        -1.36469        -1.36545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16647101     iterations=    14 aa      1.82475         2.49617        0.716437    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.18888577     iterations=     7 aa      1.28609         1.71164        0.254304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94545396     iterations=     8 aa     0.682958E-01     1.20113       -0.102740    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84122986     iterations=     8 aa     -1.92887       -0.169369        0.370099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67205527     iterations=    10 aa     0.847625         2.07964        -1.87089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05421135     iterations=    11 aa    -0.721591E-01     1.14891         1.77730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76963153     iterations=    13 aa     0.728356E-01    0.234786       -0.267169E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67834879     iterations=     7 aa     -1.04404       -0.857153        -1.90788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70201029     iterations=     7 aa      1.42154        -1.64446        -1.36907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16647101     iterations=    10 aa    -0.515685       -0.262857         2.29823    
guidesymopt> BEST orientation guidesym value     -20.18888577     for aa      1.286086684         1.711637481        0.2543042817     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4702599     RMS=    0.7618983564E-02
guidesymcheck> mean and sd:         0.5215936700        0.3482104776 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5041390708        0.3153064439 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4635477581        2.0216915852       -3.3169495593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9761 E=    -119.634898662429     steps=  172 RMS= 0.72857E-02 Markov E=    -120.470259880948     t=      597.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9762 E=    -120.557462497409     steps=   85 RMS= 0.63288E-02 Markov E=    -120.470259880948     t=      597.5
guidesymopt> initial guidesym value for identity orientation=    -19.86895918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21202902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97146930     iterations=     9 aa     -2.88794        -1.07907       -0.145186E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21202902     iterations=    19 aa      2.17715        0.368414       -0.612948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27185101     iterations=    12 aa    -0.125086        0.475852        -1.27589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87762996     iterations=    11 aa     -1.42190         1.02201       -0.695755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97146930     iterations=    16 aa     -2.71818         1.51062       -0.788685E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98877753     iterations=    10 aa     -1.11888        0.977294       -0.360792    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94807711     iterations=    11 aa     -1.60010        -1.95205        -1.41862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77158023     iterations=     8 aa     0.996981        0.310098         2.77537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13578708     iterations=     9 aa      2.41292        0.696108       -0.888808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11298582     iterations=     9 aa     -2.02773        0.109291         2.41694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13899107     iterations=    10 aa     -1.67917        0.161813         2.44052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94685621     iterations=     9 aa     0.339082        -1.08786         2.54974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77158023     iterations=    12 aa     0.622302       -0.428906         1.09171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97146930     iterations=    16 aa     0.154586E-01    0.647429E-01     1.63854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87569867     iterations=    12 aa    -0.765792E-01     2.70861        0.667240    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94807711     iterations=     9 aa     -2.56180        -1.29974        -1.64198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67427108     iterations=    11 aa     0.643818        0.320969         1.32198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93461796     iterations=    19 aa     0.127381        -1.56771       -0.252751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77158023     iterations=    17 aa     0.802157       -0.200457         1.76993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72732548     iterations=    13 aa      1.13342         1.45999       -0.306332    
guidesymopt> BEST orientation guidesym value     -20.94807711     for aa     -1.600104158        -1.952052646        -1.418622190     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5574625     RMS=    0.6328835893E-02
guidesymcheck> mean and sd:         0.3672156671        0.3322614165 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.3790542468        1.3790542468       -3.6902247148
      18        1.6011542970        1.6011542970       -3.3270442207
guidesymcheck> suggest replacing atom       18 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9763 E=     -120.3787260295 steps=   97 RMS= 0.64708E-02                               t=      597.6
guidesymcheck> suggest replacing atom        1 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9764 E=     -119.4801496015 steps=   95 RMS= 0.72246E-02                               t=      597.7
guidesymcheck> mean and sd:         0.4171281948        0.4219132363 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0432574176        3.6444117146       -3.4085544361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9765 E=    -119.971073106109     steps=  111 RMS= 0.72259E-02 Markov E=    -120.557462497409     t=      597.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9766 E=    -119.835795822976     steps=  118 RMS= 0.74566E-02 Markov E=    -120.557462497409     t=      597.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9767 E=    -120.517081037958     steps=  150 RMS= 0.63236E-02 Markov E=    -120.557462497409     t=      597.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9768 E=    -120.556064281510     steps=   55 RMS= 0.72506E-02 Markov E=    -120.557462497409     t=      597.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9769 E=    -120.517445895349     steps=   62 RMS= 0.53011E-02 Markov E=    -120.556064281510     t=      597.9
guidesymopt> initial guidesym value for identity orientation=    -19.68771268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20351880    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89560564     iterations=     8 aa    -0.199740E-01   -0.784009        0.603666    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73703574     iterations=    11 aa      2.27951       -0.478720E-01     1.08565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91129968     iterations=    13 aa      2.15647       -0.570138         1.82458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76010374     iterations=    11 aa    -0.841563E-01    -1.59318       -0.444698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64462324     iterations=    10 aa      2.06545        0.265934        -1.33720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84541524     iterations=    17 aa      3.16515       -0.308729        0.273312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59626992     iterations=     8 aa    -0.216253        0.708471         2.35653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91129968     iterations=    14 aa      1.09355        -1.50296        0.980947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75773225     iterations=    11 aa     -1.21734         1.67871       -0.983600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93561062     iterations=    13 aa     -1.52260        -1.40057       -0.249182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80137779     iterations=     8 aa     0.134865       -0.496391       -0.949622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20351880     iterations=    13 aa    -0.160141        -1.07404         1.30774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24430409     iterations=    13 aa     -1.83358         1.18175        0.327016E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24430409     iterations=    15 aa     -1.23318         1.83837       -0.426222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88325436     iterations=     9 aa      1.09171       -0.861979        -2.41254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58897163     iterations=    16 aa     -2.40097        0.252882        0.287394E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04300702     iterations=    13 aa     0.653186E-01    0.539841        -1.87101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70682953     iterations=     8 aa      1.57945         1.06967        -1.36880    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73703574     iterations=     9 aa      1.32816        -1.59204        0.969017E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70656471     iterations=     9 aa     -1.31189         2.83435        0.501406    
guidesymopt> BEST orientation guidesym value     -20.73703574     for aa      1.328164779        -1.592040575        0.9690166266E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5174459     RMS=    0.5301083307E-02
guidesymcheck> mean and sd:         0.3976725643        0.3508367639 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5073042108        1.5073042108       -2.3889696646
guidesymcheck> mean and sd:         0.4355433518        0.4459244810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.2913003355        3.2684261814       -3.3396997359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9770 E=    -118.754548161821     steps=   97 RMS= 0.67171E-02 Markov E=    -120.517445895349     t=      598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9771 E=    -120.637566893467     steps=   74 RMS= 0.39689E-02 Markov E=    -120.517445895349     t=      598.1
guidesymopt> initial guidesym value for identity orientation=    -19.83778766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28157122    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28157122     iterations=    12 aa      1.03073       -0.614234E-02     1.06507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17650319     iterations=    12 aa      1.93095        0.671094E-02   -0.290597    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28466593     iterations=    10 aa     -1.29493        0.747344        -2.22101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98951051     iterations=    23 aa     0.985333       -0.139420        -1.88722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97055590     iterations=     6 aa      2.70927        -1.18948       -0.911448E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80510040     iterations=    10 aa      2.30281       -0.868082        0.904226    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60852605     iterations=    11 aa    -0.950703        0.602111        0.643117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28466593     iterations=    11 aa      2.14407       -0.930329        -1.39854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28466593     iterations=     6 aa     -1.30233        0.679293        -2.15349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28466593     iterations=     9 aa     -1.05524       -0.500395       -0.579392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91302073     iterations=    10 aa     -1.03418        0.118202        -2.47556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17650319     iterations=    14 aa      1.26638        -1.89874        -1.49061    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60852605     iterations=    12 aa      2.15004       -0.342295        0.928870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72175736     iterations=     8 aa      1.51841         1.62565        -1.47389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28157122     iterations=    16 aa     0.908105       -0.376792        0.357066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17650319     iterations=    22 aa      1.82754       -0.870779       -0.874200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28157122     iterations=    19 aa    -0.966667        -1.21202        -2.90495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93884861     iterations=     8 aa    -0.410810       -0.532285         1.09760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97052748     iterations=    10 aa     -1.33383        -1.14530         1.83036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83726409     iterations=     9 aa     -2.19867       -0.263474       -0.126089    
guidesymopt> BEST orientation guidesym value     -20.60852605     for aa      2.150044300       -0.3422952463        0.9288696181     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6375669     RMS=    0.3968912450E-02
guidesymcheck> mean and sd:         0.4407824270        0.3621693200 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670538505        0.4119369707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8460820129        2.4359067803       -2.8581913731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9772 E=    -120.436911831134     steps=   97 RMS= 0.54690E-02 Markov E=    -120.637566893467     t=      598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9773 E=    -120.190715579692     steps=   81 RMS= 0.67875E-02 Markov E=    -120.637566893467     t=      598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9774 E=    -120.005850818037     steps=   66 RMS= 0.75360E-02 Markov E=    -120.637566893467     t=      598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9775 E=    -120.236522244185     steps=  106 RMS= 0.52971E-02 Markov E=    -120.637566893467     t=      598.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9776 E=    -119.537084062043     steps=   75 RMS= 0.74555E-02 Markov E=    -120.637566893467     t=      598.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9777 E=    -120.270740278034     steps=   90 RMS= 0.69152E-02 Markov E=    -120.637566893467     t=      598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9778 E=    -120.403446485986     steps=   84 RMS= 0.65181E-02 Markov E=    -120.637566893467     t=      598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9779 E=    -119.037951645432     steps=  120 RMS= 0.78234E-02 Markov E=    -120.637566893467     t=      598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9780 E=    -120.945044287166     steps=   61 RMS= 0.69407E-02 Markov E=    -120.637566893467     t=      598.5
guidesymopt> initial guidesym value for identity orientation=    -19.84485935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59424114    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59424114     iterations=    26 aa      1.43212        -1.45791        0.122079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25109132     iterations=    15 aa     -1.56029        -1.11181        -1.35846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38323481     iterations=    11 aa    -0.684608        0.667591        0.377452E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39229329     iterations=    14 aa     0.856224        -1.19646         2.60796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78744789     iterations=    17 aa      1.39987       -0.527289         1.24922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93926988     iterations=     6 aa    -0.476122         1.50705        0.169135    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39339957     iterations=    12 aa      1.72939         2.26799        -1.52058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07835756     iterations=    11 aa     0.372594         2.22359         1.44657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83981654     iterations=     6 aa     -2.63453       -0.273220        0.540104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98855388     iterations=    12 aa    -0.945702        -1.62400         1.79676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39229329     iterations=    16 aa     -2.34141         1.77568         1.61337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39229329     iterations=    10 aa      1.98529        -1.69727        -1.45000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93914833     iterations=     8 aa    -0.184823       -0.742576E-01     1.26540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39229329     iterations=     9 aa      2.21067       -0.994199        -1.23132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06568561     iterations=    11 aa    -0.376229        0.942227         1.99719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97687216     iterations=    11 aa      1.66986        0.875004         1.32462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39339957     iterations=    16 aa     0.321019        -1.01499        -1.29406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39339957     iterations=    21 aa     0.325490E-01    -1.14846        -1.78981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98855388     iterations=    13 aa     0.673786E-01    -2.09223        -1.99973    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59424114     iterations=    15 aa    -0.314910         1.08194       -0.708269    
guidesymopt> BEST orientation guidesym value     -20.59424114     for aa      1.432124124        -1.457914461        0.1220791786     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9450443     RMS=    0.6940720942E-02
guidesymcheck> mean and sd:         0.4487477693        0.3552168007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5193661829        1.5193661829       -3.6601328711
guidesymcheck> mean and sd:         0.4740106557        0.4101205509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9781 E=    -120.106493902781     steps=   69 RMS= 0.61413E-02 Markov E=    -120.945044287166     t=      598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9782 E=    -121.271750649781     steps=   72 RMS= 0.71727E-02 Markov E=    -120.945044287166     t=      598.7
guidesymopt> initial guidesym value for identity orientation=    -19.74845834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50064969    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50064969     iterations=    22 aa     -1.12392        0.172938        -1.60408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02710446     iterations=    11 aa     -1.24932        -1.25017        -1.08041    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50064969     iterations=    13 aa    -0.598948E-03     2.30153        0.939111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23713144     iterations=    20 aa     0.449101E-01    -1.19442        -1.82747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90558123     iterations=    13 aa      2.15366        -1.10101        0.768815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91027497     iterations=    13 aa     0.516204        -1.21166        0.878695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90478569     iterations=    11 aa     -2.52528        -1.08945       -0.206730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90374892     iterations=    24 aa     0.646019        0.321505         1.97060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07203514     iterations=    16 aa    -0.452331        0.730764        -1.40178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73356203     iterations=     9 aa      1.86958        -2.15693       -0.271015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79131859     iterations=     9 aa    -0.833539E-01    0.972187E-01    -1.63367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01829425     iterations=     7 aa     -1.55752        0.393161       -0.111389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10672344     iterations=    19 aa      1.04930        0.485506        -1.18646    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69481511     iterations=    18 aa     0.250813         1.19427        -1.52227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21017225     iterations=     9 aa     -2.00752       -0.814350       -0.601026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90558123     iterations=    15 aa     0.864320        -2.11752        0.636393E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07203514     iterations=     9 aa    -0.707743        0.351704       -0.354653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23713144     iterations=    17 aa      1.07656        0.179499         1.23944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59027948     iterations=     9 aa     -1.23801       -0.948897        0.219926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90558123     iterations=    18 aa      2.34075       -0.800267        0.893536    
guidesymopt> BEST orientation guidesym value     -20.69481511     for aa     0.2508128354         1.194268475        -1.522267808     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2717506     RMS=    0.7172690980E-02
guidesymcheck> mean and sd:         0.4465781221        0.3994402982 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9782523232        1.9782523232       -3.5159747038
guidesymcheck> mean and sd:         0.4222656758        0.3484718049 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9783 E=    -121.271180604966     steps=   59 RMS= 0.74334E-02 Markov E=    -121.271750649781     t=      598.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9784 E=    -120.608751189287     steps=   74 RMS= 0.65020E-02 Markov E=    -121.271180604966     t=      598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9785 E=    -121.271641735016     steps=   60 RMS= 0.66025E-02 Markov E=    -121.271180604966     t=      598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9786 E=    -119.488217427784     steps=  160 RMS= 0.75196E-02 Markov E=    -121.271641735016     t=      598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9787 E=    -119.482432427678     steps=   80 RMS= 0.50906E-02 Markov E=    -121.271641735016     t=      598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9788 E=    -120.215685597653     steps=   75 RMS= 0.62403E-02 Markov E=    -121.271641735016     t=      599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9789 E=    -119.403326435610     steps=  146 RMS= 0.62175E-02 Markov E=    -121.271641735016     t=      599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9790 E=    -120.760749830761     steps=   76 RMS= 0.76749E-02 Markov E=    -121.271641735016     t=      599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9791 E=    -121.272219622146     steps=   76 RMS= 0.42572E-02 Markov E=    -121.271641735016     t=      599.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9792 E=    -120.802239960297     steps=   68 RMS= 0.77282E-02 Markov E=    -121.272219622146     t=      599.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9793 E=    -119.622781632002     steps=  109 RMS= 0.51217E-02 Markov E=    -121.272219622146     t=      599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9794 E=    -120.737990744909     steps=   60 RMS= 0.68720E-02 Markov E=    -121.272219622146     t=      599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9795 E=    -120.355908901859     steps=   69 RMS= 0.59898E-02 Markov E=    -121.272219622146     t=      599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9796 E=    -120.197510120673     steps=   86 RMS= 0.50006E-02 Markov E=    -121.272219622146     t=      599.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9797 E=    -120.193152410383     steps=   68 RMS= 0.59413E-02 Markov E=    -121.272219622146     t=      599.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9798 E=    -120.189166268247     steps=   78 RMS= 0.62537E-02 Markov E=    -121.272219622146     t=      599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9799 E=    -120.511086365824     steps=   62 RMS= 0.51347E-02 Markov E=    -121.272219622146     t=      599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9800 E=    -120.078287491347     steps=  109 RMS= 0.61698E-02 Markov E=    -121.272219622146     t=      599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9801 E=    -119.833395149272     steps=  143 RMS= 0.64972E-02 Markov E=    -121.272219622146     t=      599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9802 E=    -119.864737496557     steps=   83 RMS= 0.65446E-02 Markov E=    -121.272219622146     t=      599.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9803 E=    -121.271756878620     steps=   50 RMS= 0.79720E-02 Markov E=    -121.272219622146     t=      599.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9804 E=    -120.877700174569     steps=  122 RMS= 0.78050E-02 Markov E=    -121.271756878620     t=      599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9805 E=    -121.271893870305     steps=   86 RMS= 0.56008E-02 Markov E=    -121.271756878620     t=      599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9806 E=    -121.271090675538     steps=   82 RMS= 0.76355E-02 Markov E=    -121.271893870305     t=      599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9807 E=    -120.818884750384     steps=   63 RMS= 0.75406E-02 Markov E=    -121.271090675538     t=      599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9808 E=    -121.271024129771     steps=   64 RMS= 0.73795E-02 Markov E=    -121.271090675538     t=      599.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9809 E=    -121.270842038612     steps=   93 RMS= 0.70590E-02 Markov E=    -121.271024129771     t=      600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9810 E=    -119.399957378046     steps=  133 RMS= 0.74901E-02 Markov E=    -121.270842038612     t=      600.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9811 E=    -120.890687897856     steps=   84 RMS= 0.71293E-02 Markov E=    -121.270842038612     t=      600.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9812 E=    -120.647491875378     steps=  102 RMS= 0.65624E-02 Markov E=    -121.270842038612     t=      600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9813 E=    -119.905864394311     steps=  105 RMS= 0.67266E-02 Markov E=    -121.270842038612     t=      600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9814 E=    -119.478069389348     steps=   98 RMS= 0.79823E-02 Markov E=    -121.270842038612     t=      600.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9815 E=    -119.438979447651     steps=   83 RMS= 0.66526E-02 Markov E=    -121.270842038612     t=      600.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9816 E=    -120.601776089825     steps=  104 RMS= 0.57962E-02 Markov E=    -121.270842038612     t=      600.4
guidesymopt> initial guidesym value for identity orientation=    -20.02034345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62937037    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69164894     iterations=     6 aa      1.34198        -1.53697        0.154018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69164894     iterations=    12 aa     -2.61642        -1.13645        -1.72802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07170321     iterations=     4 aa     0.603685E-01   -0.408893E-02   -0.139112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98418505     iterations=     7 aa     0.347753        0.861352        -1.45764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62937037     iterations=    16 aa     -1.03941       -0.543218       -0.563373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62937037     iterations=     8 aa     0.518432         1.98186        0.657442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01486141     iterations=    10 aa      1.42804       -0.798166       -0.908265    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69164894     iterations=    12 aa      1.77375        -1.08476        0.530610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74417346     iterations=     9 aa    -0.980865E-01    -2.20680        0.106706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62937037     iterations=    15 aa    -0.911601       -0.714330       -0.239679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30702083     iterations=    15 aa    -0.193848         1.08608        -1.58037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01486141     iterations=    28 aa     -1.26653        -1.08964        0.985471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62937037     iterations=     9 aa      2.18513       -0.441758        -1.22180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62937037     iterations=    12 aa    -0.716098         2.16316         1.31672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15923491     iterations=    13 aa      1.78622       -0.986552        -1.05084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66316273     iterations=    16 aa      2.76409        0.882367       -0.354492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62937037     iterations=    14 aa      2.07979        0.253908       -0.856740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30376198     iterations=    24 aa      1.06326        0.413850         1.97916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15923491     iterations=    10 aa     -1.25715        0.402699        -1.03028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30376198     iterations=    11 aa     0.376327       -0.899528       -0.849328    
guidesymopt> BEST orientation guidesym value     -20.69164894     for aa      1.773749180        -1.084758473        0.5306100523     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6017761     RMS=    0.5796239214E-02
guidesymcheck> mean and sd:         0.4506785191        0.4256906452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0210156955        2.0210156955       -3.8237545412
guidesymcheck> mean and sd:         0.4985680177        0.6504327110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        4.2492670073        6.2702827028       -3.8237545412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9817 E=    -119.095785828354     steps=  103 RMS= 0.73241E-02 Markov E=    -120.601776089825     t=      600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9818 E=    -119.986070599721     steps=   70 RMS= 0.64821E-02 Markov E=    -120.601776089825     t=      600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9819 E=    -119.529145216708     steps=   81 RMS= 0.60568E-02 Markov E=    -120.601776089825     t=      600.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9820 E=    -119.448913418038     steps=  153 RMS= 0.72510E-02 Markov E=    -120.601776089825     t=      600.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9821 E=    -119.473914504689     steps=  120 RMS= 0.64460E-02 Markov E=    -120.601776089825     t=      600.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9822 E=    -120.610207847397     steps=   78 RMS= 0.78037E-02 Markov E=    -120.601776089825     t=      600.8
guidesymopt> initial guidesym value for identity orientation=    -19.89840447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21443812    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21443812     iterations=    21 aa     -2.06773        -1.17739         1.23719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86905216     iterations=     9 aa     -1.63380        0.200329         2.22450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77221130     iterations=     9 aa     0.864632        0.635497E-01     2.50379    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45223267     iterations=    12 aa      2.19013       -0.262700        -1.11467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09564400     iterations=    15 aa    -0.885017         1.28679        -2.08617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06617575     iterations=     7 aa     -2.60651         1.82183       -0.271341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15277485     iterations=    11 aa      1.52344        -1.84692       -0.101270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18422956     iterations=    14 aa     0.742302        -2.10881       -0.744542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77221130     iterations=    12 aa     0.257390         2.51954       -0.357057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10758320     iterations=    12 aa    -0.172619        -2.19947        0.839908    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48856634     iterations=     7 aa     -1.24607        0.737577E-02     1.73564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21443812     iterations=    13 aa     -1.65368         1.27334       -0.880567E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77221130     iterations=     7 aa     0.942952        0.329467         2.98475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45223267     iterations=     6 aa      1.64089         1.16504       -0.225666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04198459     iterations=     9 aa     -1.15575       -0.279219         2.60378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21443812     iterations=    11 aa     0.595242       -0.904451       -0.731719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45223267     iterations=     8 aa    -0.899712       -0.699143       -0.237342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09564400     iterations=    17 aa    -0.635554E-01     2.35645         1.61942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09564400     iterations=    13 aa    -0.921370         1.23115        -2.02429    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.48856634     iterations=    11 aa    -0.981852        0.525322        0.882398    
guidesymopt> BEST orientation guidesym value     -20.48856634     for aa    -0.9818519083        0.5253222745        0.8823977809     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6102078     RMS=    0.7803682348E-02
guidesymcheck> mean and sd:         0.4991736889        0.5472953569 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        3.4873699780        3.4873699780       -3.9365002019
guidesymcheck> mean and sd:         0.4383827931        0.3815841926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.1722102402        5.6595802182       -3.9365002019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9823 E=    -118.744443919284     steps=   82 RMS= 0.62304E-02 Markov E=    -120.610207847397     t=      600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9824 E=    -121.077329316249     steps=  112 RMS= 0.47854E-02 Markov E=    -120.610207847397     t=      600.9
guidesymopt> initial guidesym value for identity orientation=    -19.72805985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11876617    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85949547     iterations=    14 aa     -1.58241        -1.17340         1.79030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23383478     iterations=    16 aa     -1.01025        0.240778        0.760919    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30424897     iterations=     7 aa     0.758042         1.29901       -0.773182    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30424897     iterations=    16 aa     0.319633        -1.66777        0.361976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11876617     iterations=    30 aa     0.986329         2.24895        0.247465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12950173     iterations=    13 aa     0.239930        -1.65472         2.34795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78599443     iterations=    18 aa     0.324268       -0.513114        0.622175    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.30424897     iterations=     9 aa    -0.724789        -1.55775       -0.573205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02443527     iterations=    12 aa     0.126703        0.137088       -0.857959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23383478     iterations=    13 aa     -1.34895        -2.28484        -1.45790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12950173     iterations=    10 aa     -1.23260        0.413830        -1.08415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02003784     iterations=    12 aa     0.980173E-01   -0.944877         1.03681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20714966     iterations=    18 aa    -0.171966         1.02032         1.80360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92789047     iterations=     8 aa      2.02292        -1.60650         1.62319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82286436     iterations=     7 aa      1.06102        -1.47463        -1.26914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93927301     iterations=    12 aa      2.13978       -0.934346       -0.780420E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25014934     iterations=    19 aa      1.11677       -0.294764E-01     1.01375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20714966     iterations=    11 aa     -2.23680         1.46659        -1.23759    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.32600433     iterations=    14 aa     -1.31647       -0.705331         2.43251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16514909     iterations=    12 aa      1.86744        0.837665       -0.397889    
guidesymopt> BEST orientation guidesym value     -20.32600433     for aa     -1.316474508       -0.7053309612         2.432507774     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0773293     RMS=    0.4785427658E-02
guidesymcheck> mean and sd:         0.4989093818        0.5220289009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        3.4486316292        3.4486316292       -3.6087754123
guidesymcheck> mean and sd:         0.5048733260        0.5256205709 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        3.2828434838        3.7884977407       -3.0432990170
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9825 E=    -121.076796779920     steps=   89 RMS= 0.47683E-02 Markov E=    -121.077329316249     t=      601.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9826 E=    -120.316145742974     steps=   80 RMS= 0.50338E-02 Markov E=    -121.076796779920     t=      601.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9827 E=    -120.969005308193     steps=  114 RMS= 0.77271E-02 Markov E=    -121.076796779920     t=      601.1
guidesymopt> initial guidesym value for identity orientation=    -19.91007456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33468511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18478678     iterations=    10 aa    -0.847158        0.685480        -2.94780    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64212725     iterations=     8 aa     0.336887         1.19510        -1.67130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94909965     iterations=    13 aa      1.19185       -0.716171        -2.02882    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89622218     iterations=     7 aa      1.37721       -0.265160        -2.67730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83981289     iterations=     7 aa    -0.642828         2.26617       -0.198406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84999239     iterations=     7 aa      1.39484         2.39415       -0.710963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17545020     iterations=    11 aa      1.00056         2.04077       -0.253080E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93254019     iterations=    15 aa     0.342126        -1.51384        -1.94946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32133801     iterations=    11 aa      1.89572       -0.782259         1.75337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75841576     iterations=     6 aa    -0.136541         1.79309        0.755619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01691744     iterations=    16 aa      1.29629        0.357561E-01    -1.73668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10311055     iterations=    12 aa    -0.238185E-01    0.174942        0.783331    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64212725     iterations=    10 aa     0.506766         1.19067        -1.88933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93254019     iterations=    11 aa     -1.87950        0.106999        0.174920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07438839     iterations=     8 aa      1.37690         2.76972        0.289697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04305991     iterations=     8 aa    -0.129388        -2.69886        -1.11511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39881991     iterations=    34 aa     0.868762       -0.578762       -0.804220E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83981289     iterations=     8 aa    -0.635305         2.26859       -0.201677    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64212725     iterations=    18 aa      1.60064        -1.31465        0.268166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87344741     iterations=    13 aa      1.48378        0.159355         1.09208    
guidesymopt> BEST orientation guidesym value     -20.64212725     for aa     0.3368867017         1.195102032        -1.671300954     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9690053     RMS=    0.7727094266E-02
guidesymcheck> mean and sd:         0.4585238138        0.4937170709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        3.1866816042        3.1866816042       -3.6384858932
guidesymcheck> mean and sd:         0.4776575494        0.5588170108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        3.5647064855        4.0520815623       -2.9983430099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9828 E=    -120.733687855545     steps=   64 RMS= 0.56238E-02 Markov E=    -120.969005308193     t=      601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9829 E=    -120.368374258065     steps=  132 RMS= 0.64647E-02 Markov E=    -120.969005308193     t=      601.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9830 E=    -121.381298107365     steps=   82 RMS= 0.54697E-02 Markov E=    -120.969005308193     t=      601.3
guidesymopt> initial guidesym value for identity orientation=    -19.75008756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36102906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72497565     iterations=    14 aa     0.518478         1.74886         1.17666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01057659     iterations=     6 aa      1.03449       -0.269323        0.916918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08703913     iterations=     7 aa    -0.857918         1.46565        -1.45448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08703913     iterations=    10 aa    -0.153817        -2.18343         2.33885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88739689     iterations=    11 aa    -0.756037       -0.275363       -0.800066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86578692     iterations=    14 aa      1.15874        -1.03750         1.44075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72859475     iterations=    23 aa     -1.59966        0.161357        -2.30707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17832467     iterations=    12 aa      1.99872       -0.823455        0.236242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78350079     iterations=    14 aa    -0.244989         2.72080       -0.477273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79526131     iterations=     9 aa     0.883321        0.176373         3.03826    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36102906     iterations=    14 aa    -0.725839         1.02835         2.60955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31189258     iterations=     9 aa      1.38579        -1.50631        0.156617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08703913     iterations=    15 aa      1.64114        0.118747        0.282734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74329346     iterations=     7 aa     -1.19134        -2.54977       -0.366292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99475072     iterations=    10 aa    -0.608273E-01     1.16229        0.311738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88739689     iterations=     6 aa      2.22202        0.886497       -0.376670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59622914     iterations=     8 aa     0.124529         2.56728         1.14617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08703913     iterations=    22 aa     0.784002E-01    -2.15612        -1.99502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31189258     iterations=    14 aa      1.04591         1.07220        -2.40816    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.36102906     iterations=    10 aa     -2.39999        0.634600        -1.00383    
guidesymopt> BEST orientation guidesym value     -20.36102906     for aa    -0.7258386740         1.028345328         2.609550393     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3812981     RMS=    0.5469710072E-02
guidesymcheck> mean and sd:         0.4975307991        0.3241498384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6125721307        1.6125721307       -3.6732451653
guidesymcheck> mean and sd:         0.4998361416        0.3504327740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0290486130        2.8096489755       -2.9236539311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9831 E=    -119.759538292937     steps=   81 RMS= 0.78242E-02 Markov E=    -121.381298107365     t=      601.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9832 E=    -121.360210398294     steps=   78 RMS= 0.73427E-02 Markov E=    -121.381298107365     t=      601.4
guidesymopt> initial guidesym value for identity orientation=    -19.70768093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94975880    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.94975880     iterations=    13 aa    -0.227169        0.102680         2.83943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79451363     iterations=    16 aa     -1.04404        0.775089        0.416040    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23513715     iterations=    15 aa     0.315146       -0.920948       -0.981274    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23513715     iterations=    15 aa     -2.12281        0.725061        0.418963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01221436     iterations=     8 aa      2.21278       -0.169695         1.02680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03605986     iterations=    11 aa     0.747762        -1.20901         1.17942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91028087     iterations=    15 aa      2.10631         1.34550        0.122816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99789969     iterations=    10 aa     0.771223        0.895080        -2.93089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70111123     iterations=    10 aa     0.856648         1.15633        0.915522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03605986     iterations=    14 aa     0.274573        -1.31816        0.598308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99789969     iterations=    12 aa    -0.830948E-01    -2.54796       -0.806348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10484421     iterations=    14 aa    -0.717379        -2.43812        -2.16482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70111123     iterations=     6 aa    -0.632092         1.84178         2.36302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88713750     iterations=    10 aa    -0.555964        -1.59061       -0.549490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00488522     iterations=    20 aa     -1.19712        -1.69325        0.431695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81405638     iterations=    10 aa      1.25201        0.598592       -0.791133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84151135     iterations=    15 aa    -0.352165       -0.577416        -1.74992    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.23513715     iterations=    11 aa     0.830225       -0.437453        0.417105    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.23513715     iterations=    18 aa      1.03702        0.163708         1.59301    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.23513715     iterations=    23 aa     0.683315       -0.632601       -0.681590E-01
guidesymopt> BEST orientation guidesym value     -20.23513715     for aa     0.8302250253       -0.4374527184        0.4171052273     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3602104     RMS=    0.7342675403E-02
guidesymcheck> mean and sd:         0.4774372963        0.3124495027 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4875459331        0.3045064507 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9833 E=    -120.988006663816     steps=   68 RMS= 0.65375E-02 Markov E=    -121.360210398294     t=      601.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9834 E=    -120.596281374981     steps=   78 RMS= 0.78714E-02 Markov E=    -121.360210398294     t=      601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9835 E=    -121.289824463518     steps=   86 RMS= 0.73540E-02 Markov E=    -121.360210398294     t=      601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9836 E=    -121.316150241602     steps=   67 RMS= 0.64065E-02 Markov E=    -121.360210398294     t=      601.6
guidesymopt> initial guidesym value for identity orientation=    -19.60632779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40286482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10423561     iterations=     8 aa    -0.182667        -1.91232        0.554756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80634402     iterations=    11 aa     0.256590        -1.57049        -1.23809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40286482     iterations=    13 aa     0.429040E-01    -1.05321        -1.69902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10423561     iterations=    10 aa    -0.781376         1.26896         1.77962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13195254     iterations=    11 aa     0.153324        0.389091        -1.34816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69410506     iterations=     8 aa     -2.15731        0.762812       -0.456666    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53689485     iterations=    16 aa    -0.427031        -2.39145        -1.21520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13264077     iterations=    15 aa      1.02653        0.128978        -1.30696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68347647     iterations=     9 aa     0.718813        -1.51981         2.02537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81976876     iterations=    10 aa     0.616077        -1.62897        -2.48862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13195254     iterations=     9 aa     0.793350        -2.63817       -0.846393E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02118735     iterations=    12 aa      1.19333        -1.28485        0.804577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22530280     iterations=     8 aa      1.67362        0.879024E-01    0.264044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81976876     iterations=     8 aa      1.17662        0.320536       -0.560425E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40286482     iterations=    13 aa    -0.914937         2.10094       -0.596019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22530280     iterations=    19 aa     -1.46259       -0.312226        0.538851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09877625     iterations=     9 aa     -1.19428        0.486026        -1.17274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99295707     iterations=    16 aa    -0.205132        0.239171E-01    0.400969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21525926     iterations=    11 aa     -1.24318        -1.29950        -1.08944    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53689485     iterations=    12 aa     0.504454        -2.19015       -0.821318    
guidesymopt> BEST orientation guidesym value     -20.53689485     for aa    -0.4270313026        -2.391452700        -1.215204111     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3161502     RMS=    0.6406502272E-02
guidesymcheck> mean and sd:         0.4769394059        0.3868683436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1491558346        2.1491558346       -3.6850965785
guidesymcheck> mean and sd:         0.4654992181        0.3586537786 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9837 E=    -120.767220511057     steps=   69 RMS= 0.69491E-02 Markov E=    -121.316150241602     t=      601.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9838 E=    -118.631829442282     steps=   80 RMS= 0.75179E-02 Markov E=    -121.316150241602     t=      601.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9839 E=    -119.869092727483     steps=  128 RMS= 0.66779E-02 Markov E=    -121.316150241602     t=      601.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9840 E=    -118.913837099284     steps=  107 RMS= 0.60258E-02 Markov E=    -121.316150241602     t=      601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9841 E=    -119.895159905330     steps=   97 RMS= 0.79411E-02 Markov E=    -121.316150241602     t=      601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9842 E=    -121.381021142628     steps=   75 RMS= 0.77340E-02 Markov E=    -121.316150241602     t=      602.0
guidesymopt> initial guidesym value for identity orientation=    -19.72043524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41565877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52045609     iterations=     9 aa     -1.12682       -0.207580         1.73875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14347423     iterations=    11 aa    -0.913524       -0.848188        0.825455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70899267     iterations=    10 aa     0.467696        0.973881         1.86724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17652561     iterations=    11 aa     0.503696       -0.521279       -0.440543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91825663     iterations=    10 aa     0.199701        0.371590       -0.181528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41565877     iterations=    17 aa     0.622170       -0.704929       -0.352675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96741158     iterations=     7 aa      2.61443        0.902639        0.192109    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52045609     iterations=    10 aa      2.31737        0.738125         1.16076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78627435     iterations=     9 aa     -2.47168       -0.680661       -0.173316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91825663     iterations=    12 aa     0.600938        -2.71229        0.344649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41565877     iterations=    12 aa     -2.32239       -0.588549        0.951316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70899267     iterations=    10 aa     0.915226       -0.106410       -0.413608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42195284     iterations=    16 aa      1.23079         1.04253        -1.31361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85567626     iterations=     5 aa     -2.64903         1.13540        0.774037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41565877     iterations=    14 aa      1.03457        0.356137         1.81073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98064582     iterations=     8 aa     0.970135        0.570459        0.358999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02354168     iterations=    11 aa      2.59174        -1.37885       -0.542239E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21588885     iterations=    16 aa     -1.28397        -1.11358         1.30027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41565877     iterations=    10 aa     -2.32612       -0.526749        0.927768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42195284     iterations=     6 aa      1.85012        0.376535        -2.03549    
guidesymopt> BEST orientation guidesym value     -20.52045609     for aa     -1.126820614       -0.2075803716         1.738750847     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3810211     RMS=    0.7733979316E-02
guidesymcheck> mean and sd:         0.4809478998        0.3936463311 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.1026002335        2.1026002335       -3.8823139070
guidesymcheck> mean and sd:         0.4529115798        0.3468763683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6696868664        1.7393706043       -3.4212613450
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9843 E=    -121.096029053568     steps=   61 RMS= 0.54045E-02 Markov E=    -121.381021142628     t=      602.0
guidesymopt> initial guidesym value for identity orientation=    -19.80796435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44608526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07319034     iterations=    19 aa    -0.192615         1.35827         1.25617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18795825     iterations=    11 aa     -1.33541         2.45585         1.91244    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91391661     iterations=    13 aa    -0.929611        0.439407        -1.47005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35381114     iterations=     8 aa      2.09139       -0.471685E-01    -2.23557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20501974     iterations=    14 aa    -0.299671        -1.06761        0.963482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01969659     iterations=    10 aa     -1.18076         2.37664        0.427655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04181540     iterations=    20 aa     0.874493         1.09923       -0.253681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94326997     iterations=    11 aa     0.972737        -2.03125        0.706732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37004875     iterations=     8 aa     -1.43290        0.310520       -0.137937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12926116     iterations=    33 aa      2.31029        -1.60312         1.44447    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56144862     iterations=    13 aa      1.88887         2.04927         1.43935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43419576     iterations=    16 aa     0.793639       -0.497208        0.202668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98425451     iterations=    17 aa     0.389637        0.352228        -2.57138    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56144862     iterations=    16 aa     0.333270         1.11962        -2.03663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12926116     iterations=    31 aa    -0.240936         1.03934         1.56822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12926116     iterations=    11 aa      2.25597        -1.64599         1.43483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04181540     iterations=     7 aa     -1.47345         1.17589         2.21163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18795825     iterations=     8 aa     -1.10532       -0.532334        0.289213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98425451     iterations=     8 aa    -0.542233       -0.284119         3.10395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04528117     iterations=    12 aa      1.84623        -2.16708       -0.453755    
guidesymopt> BEST orientation guidesym value     -20.56144862     for aa     0.3332696510         1.119621180        -2.036625923     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0960291     RMS=    0.5404523696E-02
guidesymcheck> mean and sd:         0.4622111926        0.3231652246 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4318620553        0.3064734931 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5192764678        1.5343381285       -3.5195089041
      12        1.5540666246        1.7152500714       -3.6080060158
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9844 E=     -118.7632413604 steps=   62 RMS= 0.76268E-02                               t=      602.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9845 E=     -119.6946522205 steps=   52 RMS= 0.67614E-02                               t=      602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9846 E=    -120.175243353493     steps=   67 RMS= 0.78691E-02 Markov E=    -121.096029053568     t=      602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9847 E=    -120.189321214981     steps=   63 RMS= 0.77726E-02 Markov E=    -121.096029053568     t=      602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9848 E=    -121.056060402858     steps=   60 RMS= 0.79856E-02 Markov E=    -121.096029053568     t=      602.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9849 E=    -121.067587969248     steps=   78 RMS= 0.71051E-02 Markov E=    -121.096029053568     t=      602.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9850 E=    -119.346990102556     steps=   62 RMS= 0.70106E-02 Markov E=    -121.096029053568     t=      602.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9851 E=    -121.094522094904     steps=   58 RMS= 0.72169E-02 Markov E=    -121.096029053568     t=      602.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9852 E=    -121.094947364010     steps=   58 RMS= 0.77368E-02 Markov E=    -121.094522094904     t=      602.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9853 E=    -119.026812050881     steps=  128 RMS= 0.66023E-02 Markov E=    -121.094947364010     t=      602.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9854 E=    -121.093503397099     steps=   88 RMS= 0.74728E-02 Markov E=    -121.094947364010     t=      602.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9855 E=    -120.557953090791     steps=  106 RMS= 0.79901E-02 Markov E=    -121.093503397099     t=      602.6
guidesymopt> initial guidesym value for identity orientation=    -19.79898712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99055263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29584706     iterations=    11 aa    -0.358590       -0.566809        0.199262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02140136     iterations=     8 aa     0.251346       -0.125108       -0.315260    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16927545     iterations=    16 aa    -0.470540         1.11310         1.68380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94500566     iterations=     9 aa    -0.184571       -0.527993       -0.351580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59498439     iterations=    12 aa     -1.62454         1.48439       -0.828271E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99055263     iterations=     7 aa     -1.09603       -0.182453         1.65416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02140136     iterations=    24 aa     0.277278       -0.431706E-01    0.295501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59418240     iterations=    16 aa     -1.44685         1.69783       -0.354404E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31261114     iterations=    16 aa    -0.232720         1.19214         2.08941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20375414     iterations=     8 aa    -0.995095         2.27903         1.32923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04949965     iterations=    11 aa    -0.193525E-01     1.85312        0.229741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24791393     iterations=     8 aa    -0.325805         2.45753         1.66072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25165233     iterations=    11 aa     0.206767        -1.00680         2.06564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28098317     iterations=    10 aa     -1.58596       -0.147952        0.375115    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99055263     iterations=    13 aa    -0.662697        0.715493       -0.147326    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16927545     iterations=    31 aa    -0.358705         1.12153         1.52603    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99055263     iterations=     8 aa     -1.29343        -2.26239        -1.34589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16927545     iterations=    21 aa    -0.296569        -2.10665        0.482002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59418240     iterations=    12 aa     -2.33658        0.249845        0.764407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31261114     iterations=    10 aa     0.515791        0.864546        0.782782    
guidesymopt> BEST orientation guidesym value     -20.99055263     for aa    -0.9299459978        -1.261734717         2.941605442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5579531     RMS=    0.7990059247E-02
guidesymcheck> mean and sd:         0.4268865565        0.3702860330 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3978686975        0.3281827566 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.3948260581        2.7184393529       -3.6638846836
      12        1.5039024060        1.7384737042       -3.7218455721
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9856 E=     -119.7900126644 steps=   97 RMS= 0.67133E-02                               t=      602.7
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9857 E=     -119.8272510239 steps=   43 RMS= 0.58888E-02                               t=      602.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9858 E=    -119.734860288408     steps=   81 RMS= 0.77540E-02 Markov E=    -120.557953090791     t=      602.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9859 E=    -120.557099871674     steps=   75 RMS= 0.76209E-02 Markov E=    -120.557953090791     t=      602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9860 E=    -119.594012214071     steps=   95 RMS= 0.73493E-02 Markov E=    -120.557099871674     t=      602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9861 E=    -120.559211343101     steps=   75 RMS= 0.64731E-02 Markov E=    -120.557099871674     t=      602.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9862 E=    -120.559718725763     steps=   70 RMS= 0.65569E-02 Markov E=    -120.559211343101     t=      602.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9863 E=    -120.100027487349     steps=  241 RMS= 0.74436E-02 Markov E=    -120.559718725763     t=      603.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9864 E=    -120.582278316828     steps=   60 RMS= 0.72518E-02 Markov E=    -120.559718725763     t=      603.1
guidesymopt> initial guidesym value for identity orientation=    -19.86758007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66637195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42594440     iterations=    18 aa      2.34178        0.505382         1.42512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23542736     iterations=     9 aa      1.57181        -1.60009        -1.35333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35833542     iterations=    12 aa     0.202480        -2.41049        0.952721    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99542449     iterations=    12 aa     -1.00262        0.158754         1.04459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15410263     iterations=    15 aa     -1.63992         2.30169        0.950193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90201508     iterations=     8 aa     -2.30884         1.03116       -0.888499E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39279638     iterations=    12 aa    -0.297746        -1.20724        0.963571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94637348     iterations=    11 aa    -0.788327        -2.45100        0.741163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84769928     iterations=     6 aa      2.36238         1.38008       -0.604687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39279638     iterations=     8 aa     -1.00992         2.10973         1.49297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39279638     iterations=    21 aa      1.08511        -1.29234         2.49145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53003021     iterations=     7 aa     0.660391         1.33694       -0.642892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36582680     iterations=    15 aa      1.46076        -1.06960       -0.710978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20809565     iterations=     9 aa     0.250763        -1.03910         2.09855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53003021     iterations=     7 aa      2.00185       -0.679797         1.82367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35833542     iterations=    20 aa     0.328279        0.894648        0.902168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39279638     iterations=    12 aa    -0.528379        -1.08692        0.596833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35833542     iterations=    10 aa     0.788627        0.479482       -0.345408    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99542449     iterations=     9 aa      1.68774        -1.37555        0.481221E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53003021     iterations=    19 aa    -0.847543        -1.50642       -0.670664    
guidesymopt> BEST orientation guidesym value     -20.99542449     for aa     -1.002623672        0.1587539758         1.044594171     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5822783     RMS=    0.7251785097E-02
guidesymcheck> mean and sd:         0.4197362610        0.3645932827 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4194131919        0.4020405980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.3608865957        3.3534405544       -3.5866279115
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9865 E=    -119.800484317870     steps=   94 RMS= 0.65369E-02 Markov E=    -120.582278316828     t=      603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9866 E=    -120.581474126577     steps=   58 RMS= 0.74817E-02 Markov E=    -120.582278316828     t=      603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9867 E=    -120.582231228751     steps=   51 RMS= 0.72942E-02 Markov E=    -120.581474126577     t=      603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9868 E=    -120.581609193589     steps=   80 RMS= 0.62990E-02 Markov E=    -120.582231228751     t=      603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9869 E=    -119.886432611457     steps=   85 RMS= 0.75729E-02 Markov E=    -120.581609193589     t=      603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9870 E=    -119.562422126312     steps=  125 RMS= 0.66216E-02 Markov E=    -120.581609193589     t=      603.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9871 E=    -120.097467995553     steps=   62 RMS= 0.47301E-02 Markov E=    -120.581609193589     t=      603.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9872 E=    -120.369489265647     steps=  173 RMS= 0.61069E-02 Markov E=    -120.581609193589     t=      603.5
guidesymopt> initial guidesym value for identity orientation=    -19.42358444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47621439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08777784     iterations=     8 aa      1.03789       -0.176162        -1.78974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14195886     iterations=    15 aa     -1.41783        0.124347       -0.485973E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09073917     iterations=     8 aa      1.00218       -0.260065E-01     1.03998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03293307     iterations=    20 aa      1.05780         1.85399        0.372365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01292729     iterations=    12 aa     0.676276         2.28356        0.242185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18811485     iterations=    16 aa      1.07575        0.135391       -0.968314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18811485     iterations=     9 aa     -1.29381        -1.67846        0.304038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92608093     iterations=     7 aa      2.23826        -1.58341       -0.833257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09073917     iterations=     8 aa     0.946652       -0.223823        0.661968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18811485     iterations=     6 aa      1.13747       -0.180267        -1.47162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62482360     iterations=     6 aa     0.695782         2.98815       -0.230740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75922022     iterations=    13 aa      1.57206        0.716984        0.116509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77782037     iterations=     7 aa      1.45987        -1.34627        -2.42628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97073052     iterations=     8 aa     0.741573        0.908795       -0.417564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67028430     iterations=    12 aa      1.43652        -2.44688        0.496183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14195886     iterations=     6 aa     0.501463        -2.06808        -1.75508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67028430     iterations=    11 aa     0.229676        0.369315       -0.330297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14195886     iterations=    18 aa     -1.18969        0.908544       -0.971913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18811485     iterations=    13 aa    -0.583712         1.26069         2.37242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03293307     iterations=     9 aa     -1.63074         2.11064         1.50376    
guidesymopt> BEST orientation guidesym value     -20.47621439     for aa      1.851451995        -1.130858447        0.2954085477     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3694893     RMS=    0.6106931715E-02
guidesymcheck> mean and sd:         0.4449767141        0.3598413427 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417047987        0.3579249382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6141414048        2.1753767280       -3.2241204320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9873 E=    -119.552836597439     steps=  122 RMS= 0.58263E-02 Markov E=    -120.369489265647     t=      603.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9874 E=    -119.767643636267     steps=   97 RMS= 0.76933E-02 Markov E=    -120.369489265647     t=      603.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9875 E=    -118.750505076269     steps=  164 RMS= 0.74639E-02 Markov E=    -120.369489265647     t=      603.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9876 E=    -119.357118056849     steps=  135 RMS= 0.73164E-02 Markov E=    -120.369489265647     t=      603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9877 E=    -119.608006482873     steps=   91 RMS= 0.76985E-02 Markov E=    -120.369489265647     t=      603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9878 E=    -119.196719093660     steps=   72 RMS= 0.78730E-02 Markov E=    -120.369489265647     t=      603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9879 E=    -120.262522317533     steps=   61 RMS= 0.76715E-02 Markov E=    -120.369489265647     t=      604.0
guidesymopt> initial guidesym value for identity orientation=    -19.52157418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60146194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08386920     iterations=    18 aa     0.135877         2.32269       -0.953724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08386920     iterations=    16 aa    -0.171748        -1.13102        -1.73267    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95664719     iterations=     9 aa    -0.208855        -3.08539       -0.459168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79169298     iterations=    12 aa    -0.418949        0.307314         2.43112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88253161     iterations=     8 aa     0.497079         1.65441       -0.524591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72262604     iterations=     8 aa    -0.124611        -2.78178        -1.02973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94824232     iterations=     8 aa     -1.73170       -0.478068         2.18978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09696705     iterations=    12 aa      1.17924        -1.40376         1.02370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16175198     iterations=    15 aa     0.246119E-01     2.39714        -1.04084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90043707     iterations=    10 aa     -2.49494       -0.395941       -0.342594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73271455     iterations=     9 aa    -0.293937        -1.24751       -0.160745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75861340     iterations=    18 aa     -1.48733        -1.34787         1.78998    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97179237     iterations=    13 aa    -0.556534       -0.328606       -0.211994E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60146194     iterations=    14 aa    -0.782905        0.594587        0.314811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74267506     iterations=     6 aa    -0.674377        -2.40927       -0.203736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88253161     iterations=    10 aa    -0.360620         1.66611        0.227216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76535907     iterations=     9 aa      1.61587       -0.975896        -1.30849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02310442     iterations=     7 aa     0.816889       -0.701054        0.645767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29276200     iterations=     7 aa     -1.32553        0.553851       -0.566405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07415125     iterations=    15 aa      2.20635        0.315510       -0.850895    
guidesymopt> BEST orientation guidesym value     -20.60146194     for aa    -0.7829053996        0.5945870648        0.3148111546     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2625223     RMS=    0.7671492988E-02
guidesymcheck> mean and sd:         0.4636478713        0.3943976974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6760514108        1.6760514108       -2.3759898243
guidesymcheck> mean and sd:         0.4489872603        0.3687237961 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9880 E=    -120.075164766174     steps=  154 RMS= 0.70752E-02 Markov E=    -120.262522317533     t=      604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9881 E=    -120.128716488243     steps=   62 RMS= 0.65512E-02 Markov E=    -120.262522317533     t=      604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9882 E=    -119.660381143121     steps=   69 RMS= 0.68721E-02 Markov E=    -120.262522317533     t=      604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9883 E=    -119.876645415488     steps=  109 RMS= 0.70287E-02 Markov E=    -120.262522317533     t=      604.2
guidesymopt> initial guidesym value for identity orientation=    -19.37190267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81101407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75218851     iterations=     8 aa     -2.20879        0.438035        -1.57394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75218851     iterations=    10 aa      1.52685       -0.896581E-01    -1.83979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75103243     iterations=    15 aa     0.498081        -2.31201         1.02061    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70558532     iterations=     8 aa      1.42837         1.66501         1.39675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58077940     iterations=    13 aa     0.170068        0.301054         2.90550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64963063     iterations=     7 aa     0.206408        -1.71781       -0.711456    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.03317013     iterations=     7 aa      2.14657        0.487377       -0.630149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52464332     iterations=     8 aa      1.30560        0.448938        0.854032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91423503     iterations=    11 aa     0.701786         2.49519        0.563591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88721357     iterations=     9 aa     0.178880         2.44801        -1.08597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68339328     iterations=    10 aa     0.750440        -1.22629        0.413692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58614555     iterations=    10 aa     -1.33306        0.736826         2.50218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94350947     iterations=    14 aa     -1.79811       -0.726895       -0.436580    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.21903198     iterations=     8 aa     -2.09637        -1.80673        -1.51310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70558532     iterations=    11 aa      1.66161         1.25928         1.15236    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.21903198     iterations=    10 aa     0.664108E-01     1.10074        -1.42501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75331965     iterations=    12 aa     -1.05327        0.214920       -0.799345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.45238254     iterations=     9 aa      1.94844        -1.66526       -0.533129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58077940     iterations=    24 aa    -0.117413       -0.334065        -2.98624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63090336     iterations=    10 aa      1.64199       -0.713684         1.41189    
guidesymopt> BEST orientation guidesym value     -20.21903198     for aa     0.6641079834E-01     1.100744211        -1.425014223     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8766454     RMS=    0.7028708421E-02
guidesymcheck> mean and sd:         0.5168471262        0.4012454091 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5255385803        0.5153838048 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        3.5690571324        4.6857477719       -3.7111567784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9884 E=    -119.945077550976     steps=  156 RMS= 0.79223E-02 Markov E=    -119.876645415488     t=      604.3
guidesymopt> initial guidesym value for identity orientation=    -19.59721307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22048380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02117492     iterations=    11 aa      2.13481         1.07187       -0.824613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87650428     iterations=    18 aa    -0.956754         1.15608         2.01206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82678973     iterations=    18 aa    -0.992095        -1.94408       -0.393764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82684167     iterations=    12 aa    -0.199231        0.217769         1.21475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65707478     iterations=    12 aa     0.145423         1.81367        -2.27615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66513970     iterations=     9 aa    -0.543144E-01   -0.956582E-01    -1.13416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82684167     iterations=    16 aa     0.137593        0.261305        -1.21999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85747218     iterations=    13 aa     0.201464         1.48909        -1.74542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83734314     iterations=     8 aa    -0.257167       -0.610850        -1.32678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76324731     iterations=    10 aa    -0.605999         1.90369        -2.29300    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.22048380     iterations=    14 aa      2.42978       -0.679163        -1.00750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08297131     iterations=     9 aa     -2.38682       -0.253940E-01    0.638555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63649254     iterations=    14 aa     0.122091        -3.12667       -0.405873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51789371     iterations=     7 aa      1.10064        -1.28855        -1.85033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84179949     iterations=     8 aa     0.853806         1.37906       -0.775026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65707478     iterations=     8 aa      1.23945        -1.43579       -0.887937    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.22048380     iterations=    18 aa      1.43145         1.77363        0.126452    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67813014     iterations=     9 aa    -0.565882        0.429566       -0.448305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87650428     iterations=     7 aa     0.588593         1.05594       -0.281347E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82678973     iterations=    10 aa     -1.32727        0.370768         2.53981    
guidesymopt> BEST orientation guidesym value     -20.22048380     for aa     -1.392655374         2.303700754         1.211558780     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9450776     RMS=    0.7922294855E-02
guidesymcheck> mean and sd:         0.5521618766        0.4333541334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9546519215        1.9546519215       -2.9441478814
guidesymcheck> mean and sd:         0.4887182634        0.3312027437 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9885 E=    -119.939306464866     steps=   68 RMS= 0.75447E-02 Markov E=    -119.945077550976     t=      604.4
guidesymopt> initial guidesym value for identity orientation=    -19.67092011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15221824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73875036     iterations=    16 aa     0.105111        0.965790E-01     3.04510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70246606     iterations=    11 aa    -0.914774E-01   -0.535356         1.44661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89549776     iterations=     7 aa      1.87727        -1.58822       -0.256387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69240480     iterations=     8 aa     -1.06161         2.18180        -1.25892    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24386265     iterations=    13 aa     -1.11933       -0.154460         1.71903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15221824     iterations=     8 aa      1.51729         1.68791        0.125154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97481402     iterations=    10 aa      1.22736        -1.21285         1.27226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68111989     iterations=     8 aa     -1.01812        -1.74380         1.70943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86931886     iterations=    19 aa      1.15951        0.795972         1.89123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07372457     iterations=    16 aa     0.938599        0.279751        -1.03497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97481402     iterations=     9 aa     0.927875         1.35446       -0.876693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69115840     iterations=    17 aa     0.826972        -1.61778         2.35275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07372457     iterations=    27 aa    -0.905890        0.979415         2.63845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93750167     iterations=    13 aa      1.65375       -0.784001        0.370107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76775813     iterations=     9 aa     -1.29684       -0.509149        0.991759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77875937     iterations=    19 aa     -1.23589       -0.784617        0.517048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79739314     iterations=     7 aa     0.294416        0.952923       -0.348803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15221824     iterations=    10 aa     0.949766         2.10209        0.445874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77875937     iterations=     8 aa     -1.43659       -0.171669       -0.214235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77875937     iterations=    13 aa      1.58306        0.624620        0.188500    
guidesymopt> BEST orientation guidesym value     -20.24386265     for aa     -1.119326062       -0.1544598866         1.719033768     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9393065     RMS=    0.7544662083E-02
guidesymcheck> mean and sd:         0.5173743288        0.4253249333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.7398708495        2.7398708495       -3.7630288872
guidesymcheck> mean and sd:         0.5263584223        0.3956704859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9266530812        4.6665239307       -3.7630288872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9886 E=    -119.251168672274     steps=   74 RMS= 0.54203E-02 Markov E=    -119.939306464866     t=      604.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9887 E=    -119.253775117723     steps=  101 RMS= 0.72021E-02 Markov E=    -119.939306464866     t=      604.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9888 E=    -120.126214044008     steps=  117 RMS= 0.58267E-02 Markov E=    -119.939306464866     t=      604.6
guidesymopt> initial guidesym value for identity orientation=    -20.18574872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19027925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13593796     iterations=     7 aa     0.359029        0.877697       -0.265842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13593796     iterations=    10 aa      2.90732       -0.287655         1.47779    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29035557     iterations=     7 aa     0.655407         2.07154         1.93431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25837384     iterations=    21 aa      1.47563         2.47243       -0.192110    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43582209     iterations=    12 aa     0.347125        -1.05783         2.13596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98405428     iterations=     8 aa     -1.99283        -1.77320        0.406539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26456193     iterations=     7 aa      2.47717        -1.65702        0.569726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11251397     iterations=    10 aa     0.796483        -1.34651        -2.09400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11331242     iterations=    10 aa    -0.149520         1.64509        -1.16054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29035557     iterations=    11 aa      1.64070        0.486618        0.631951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18186573     iterations=    13 aa     0.777970         2.42826        0.977305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18186573     iterations=    12 aa    -0.139415        -1.06089         2.26806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25738463     iterations=    21 aa      2.11049        0.273931        -1.97421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29035557     iterations=     8 aa     -1.16456         1.01097       -0.938413    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43582209     iterations=     8 aa      2.39610       -0.448051       -0.920873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26456193     iterations=     7 aa     0.143004        0.365843       -0.121899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18186573     iterations=    13 aa    -0.769589        0.519768        -1.51834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25837384     iterations=    14 aa     0.175557       -0.255950         1.31375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25738463     iterations=     9 aa     -2.27871        0.115558         2.14919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06759775     iterations=     9 aa     -1.82208        -1.22375         1.33847    
guidesymopt> BEST orientation guidesym value     -20.43582209     for aa     0.3471254840        -1.057831379         2.135961963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1262140     RMS=    0.5826728662E-02
guidesymcheck> mean and sd:         0.5048076601        0.3575846371 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5103651464        0.4132680854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.2612648273        3.6309177691       -2.9086293976
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9889 E=    -120.456865058444     steps=   94 RMS= 0.78103E-02 Markov E=    -120.126214044008     t=      604.7
guidesymopt> initial guidesym value for identity orientation=    -20.10906019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32803414    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53761262     iterations=    15 aa     0.625358       -0.207833E-01     2.09299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13093269     iterations=     8 aa    -0.603577         1.77849       -0.757183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20343103     iterations=    11 aa      1.26773       -0.138579        -2.64243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98242495     iterations=     7 aa     0.663019        -2.18886         1.91668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04557067     iterations=    12 aa     0.306053         1.83648         1.25565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20343103     iterations=    10 aa     -2.24102       -0.980919       -0.943092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50267433     iterations=    20 aa    -0.377072E-01    -1.04319         1.50399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50679634     iterations=    13 aa    -0.698482         1.20236        -2.33440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33933880     iterations=    11 aa     -1.15564       -0.859589         2.44881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03473874     iterations=     9 aa      2.35142       -0.790036        -1.79145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13093269     iterations=    19 aa     0.925674         2.03562        -1.68806    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53761262     iterations=    15 aa     0.370909       -0.368932        0.635502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17088482     iterations=     9 aa    -0.700602        0.671595       -0.528263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03473874     iterations=     8 aa      1.72644        0.989372       -0.879271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37140715     iterations=     8 aa      1.63313        -2.57314       -0.915999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03423828     iterations=    12 aa     0.876488        -2.45789         1.97086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21550845     iterations=     7 aa      1.85606         2.10182       -0.838322E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43215236     iterations=     8 aa      1.37954        -1.04187       -0.775377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03084314     iterations=    15 aa     -1.73588         1.57447         1.15481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31769705     iterations=    10 aa     0.739720         1.49995       -0.589895    
guidesymopt> BEST orientation guidesym value     -20.53761262     for aa     0.3709092554       -0.3689319299        0.6355015774     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4568651     RMS=    0.7810298432E-02
guidesymcheck> mean and sd:         0.5838418132        0.5659829032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        3.3024334241        3.3024334241       -3.5270004090
guidesymcheck> mean and sd:         0.5617081568        0.5308121453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.8959674764        5.0636166577       -3.6761756433
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9890 E=    -120.376845611747     steps=  125 RMS= 0.72151E-02 Markov E=    -120.456865058444     t=      604.8
guidesymopt> initial guidesym value for identity orientation=    -20.12400535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64522817    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34609715     iterations=    23 aa    -0.188440         1.15594       -0.825911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41687081     iterations=    14 aa     0.995181        -1.11504         2.30363    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62149439     iterations=    13 aa    -0.389579        -3.46864        -1.16079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35995624     iterations=     9 aa      1.35741        -1.42050        0.380006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35786457     iterations=    18 aa     -1.46940         1.14193        0.354299    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64522817     iterations=    13 aa     -2.46980        0.642557        -1.02316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18547705     iterations=    12 aa     -1.45635       -0.262805        0.964085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40536601     iterations=     9 aa    -0.150488       -0.376484        0.393716    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71673434     iterations=    21 aa      1.01915        0.185161         2.03047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64522817     iterations=     8 aa      1.00757       -0.449457        -2.30048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18547705     iterations=     9 aa      1.23588        -1.26336       -0.568646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46359684     iterations=    15 aa      1.97655         1.05795        -1.59910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33543190     iterations=     7 aa    -0.758783E-01     1.09777        -1.15303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94562706     iterations=    11 aa     -1.84525         1.21155        -2.12123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19621715     iterations=    11 aa    -0.836932         1.50243        0.860598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35786457     iterations=    13 aa     0.503710         1.98026        -1.21573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23858465     iterations=     9 aa     -1.70336        0.643786         1.81642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18547705     iterations=    10 aa     -1.41381        0.176475        0.469567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19621715     iterations=     7 aa      1.98497       -0.374716         2.16234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35995624     iterations=    19 aa    -0.738939E-01    -2.00538       -0.669237    
guidesymopt> BEST orientation guidesym value     -20.71673434     for aa      1.019146352        0.1851609513         2.030465742     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3768456     RMS=    0.7215084950E-02
guidesymcheck> mean and sd:         0.5283183682        0.3536995289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5005918673        0.3376686720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6316918713        2.2395625777       -3.5380403551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9891 E=    -120.258173362306     steps=   79 RMS= 0.74724E-02 Markov E=    -120.376845611747     t=      604.9
guidesymopt> initial guidesym value for identity orientation=    -20.18979423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21226999    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44990255     iterations=    21 aa    -0.488201        0.113523        -2.16077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42945057     iterations=     9 aa     -2.12842        0.339699         2.31177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27844471     iterations=    15 aa     -1.02093       -0.587554       -0.884365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42945057     iterations=     8 aa     -1.08203        -1.31246       -0.785387    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57215531     iterations=    18 aa      2.37396        0.395398         1.25500    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58105994     iterations=    15 aa     -1.91173       -0.616158       -0.537548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29107223     iterations=     8 aa     0.221524        0.184585        -1.72167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42945057     iterations=     9 aa     -1.26197        -1.19010       -0.970126    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61086238     iterations=    26 aa     -1.88039         1.32782        0.237224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54513286     iterations=    16 aa    -0.722986         1.18211        -2.49899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44990255     iterations=    11 aa      2.65191        0.837686       -0.307163    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62164482     iterations=    11 aa     -2.43695         2.21708         1.14549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58105994     iterations=    31 aa    -0.690223        -1.90505        0.641728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23760310     iterations=    10 aa     -1.73976        0.661783        0.527237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61086238     iterations=     7 aa     0.890606       -0.182865         1.20061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57215531     iterations=    11 aa     -1.00190        0.443220        0.994854    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.62164482     iterations=    13 aa     -2.67021         2.04482         1.11249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34320532     iterations=    10 aa    -0.250361         1.86940        -2.07829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21969831     iterations=    12 aa     0.937331        0.762505       -0.868574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61086238     iterations=    23 aa     -2.46563       -0.817005         1.08133    
guidesymopt> BEST orientation guidesym value     -20.62164482     for aa     -2.436952826         2.217076986         1.145491357     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2581734     RMS=    0.7472405246E-02
guidesymcheck> mean and sd:         0.5745736582        0.5168695714 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.1254967679        2.1254967679       -3.7745807170
      12        2.3918511529        2.3918511529       -3.7091205804
guidesymcheck> suggest replacing atom       12 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9892 E=     -119.9606029901 steps=  126 RMS= 0.67224E-02                               t=      605.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9893 E=     -119.7280454322 steps=   85 RMS= 0.59891E-02                               t=      605.1
guidesymcheck> mean and sd:         0.6072451861        0.5876373552 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        2.4904512020        3.7780256656       -3.1237578667
      33        2.8328150621        4.0486034648       -3.4224834261
guidesymcheck> suggest replacing atom       33 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9894 E=     -118.5588950299 steps=   95 RMS= 0.56070E-02                               t=      605.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9895 E=     -119.0298346004 steps=   72 RMS= 0.76738E-02                               t=      605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9896 E=    -118.857272322926     steps=   86 RMS= 0.66633E-02 Markov E=    -120.258173362306     t=      605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9897 E=    -119.686530413253     steps=   75 RMS= 0.62379E-02 Markov E=    -120.258173362306     t=      605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9898 E=    -119.838601834386     steps=   94 RMS= 0.63389E-02 Markov E=    -120.258173362306     t=      605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9899 E=    -120.258478156244     steps=   61 RMS= 0.63167E-02 Markov E=    -120.258173362306     t=      605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9900 E=    -120.033382477136     steps=  127 RMS= 0.59998E-02 Markov E=    -120.258478156244     t=      605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9901 E=    -119.730413095571     steps=   61 RMS= 0.79369E-02 Markov E=    -120.258478156244     t=      605.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9902 E=    -120.851992653215     steps=  105 RMS= 0.53174E-02 Markov E=    -120.258478156244     t=      605.5
guidesymopt> initial guidesym value for identity orientation=    -20.00958722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28390986    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52641900     iterations=    16 aa     -2.06502         1.66814        -1.18866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95790534     iterations=     6 aa     -1.89342        -2.34515        0.650309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28390986     iterations=    12 aa     0.963784        -2.39162        0.703514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28390986     iterations=    14 aa     0.787031        -2.43114        0.651252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50262550     iterations=    20 aa    -0.210161        0.898676         1.81647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31562986     iterations=    16 aa     -1.56904       -0.440209        0.508189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35131439     iterations=     7 aa     0.416603        -2.44301       -0.891376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35131439     iterations=    13 aa    -0.893834        -2.60195        -1.23217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43791398     iterations=     9 aa     0.350649        0.574711        0.919815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23241084     iterations=    13 aa     -1.93872        0.240675        0.913310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35436710     iterations=    10 aa     0.754815       -0.834031        -2.14077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27132468     iterations=     8 aa    -0.722792        -1.14985        -1.35119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27132468     iterations=    10 aa     -1.37927       -0.790595        -2.13716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23241084     iterations=    17 aa     0.432188        -1.25982       -0.765626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46153987     iterations=    17 aa      2.00873         2.18325         1.57894    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65118853     iterations=     7 aa     -1.15537        0.789246        -2.42843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50262550     iterations=    11 aa     -1.84917        -1.45923       -0.162930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13368996     iterations=     7 aa     0.576146        -1.38027        -1.72630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23019771     iterations=    14 aa      2.54566       -0.427737        -1.10621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07883955     iterations=    16 aa      1.89776        -1.86807       -0.960005    
guidesymopt> BEST orientation guidesym value     -20.65118853     for aa     -1.155370222        0.7892456555        -2.428426919     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8519927     RMS=    0.5317365972E-02
guidesymcheck> mean and sd:         0.5013234566        0.3571868332 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4880074440        0.3474842666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7797276477        3.0748699259       -3.7598298525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9903 E=    -120.269603973447     steps=  115 RMS= 0.67656E-02 Markov E=    -120.851992653215     t=      605.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9904 E=    -119.747429436055     steps=  178 RMS= 0.71458E-02 Markov E=    -120.851992653215     t=      605.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9905 E=    -120.100204467049     steps=   63 RMS= 0.37045E-02 Markov E=    -120.851992653215     t=      605.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9906 E=    -120.912504587290     steps=   63 RMS= 0.68157E-02 Markov E=    -120.851992653215     t=      605.8
guidesymopt> initial guidesym value for identity orientation=    -20.06668139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84656581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59154062     iterations=    15 aa     -1.89139        0.552673        0.605513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55175697     iterations=    13 aa      1.05090        -1.33034        -1.28521    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84656581     iterations=    12 aa     0.187206         2.18754        0.847619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59339419     iterations=     5 aa      1.65340         1.76877        -1.41832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70844041     iterations=     9 aa     0.302411        0.873696         1.19841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70844041     iterations=    13 aa    -0.868764         1.07801         2.98658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61415024     iterations=    15 aa     -1.32381        -1.13429       -0.989812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22458638     iterations=    14 aa    -0.874539        -1.33304         2.01669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41507651     iterations=    12 aa     -1.59754       -0.709877        -2.22817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41168787     iterations=    13 aa     -1.29848        -2.08894        -1.73560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67419737     iterations=    10 aa     -2.14347       -0.940675       -0.423843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61415024     iterations=    11 aa      1.18135         1.05584        -1.01522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61415024     iterations=    16 aa     0.746018        -1.57201        0.974340    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84656581     iterations=    14 aa      2.06170        0.557378       -0.612140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36256115     iterations=     8 aa     0.486832         1.63853         2.40436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70844041     iterations=    10 aa     0.367344        0.832456         1.04567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31724651     iterations=     9 aa     0.767407        0.277139         2.74602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55175697     iterations=     8 aa     -1.59983        0.509158E-01    0.670109E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40856931     iterations=     9 aa     -2.06829       -0.351823         1.48265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14492150     iterations=    12 aa    -0.775447        -1.83157       -0.996200    
guidesymopt> BEST orientation guidesym value     -20.84656581     for aa     0.6322827708        -1.228696867         2.241242623     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9125046     RMS=    0.6815669679E-02
guidesymcheck> mean and sd:         0.4979143672        0.3606510343 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6305737927        1.6305737927       -3.7540759274
guidesymcheck> mean and sd:         0.4797918711        0.3463822571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6152552949        2.7023967266       -3.3481256990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9907 E=    -120.230200831239     steps=   70 RMS= 0.63224E-02 Markov E=    -120.912504587290     t=      605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9908 E=    -120.638258060626     steps=   69 RMS= 0.77977E-02 Markov E=    -120.912504587290     t=      605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9909 E=    -120.596075077350     steps=   91 RMS= 0.68804E-02 Markov E=    -120.912504587290     t=      606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9910 E=    -120.057635829173     steps=   86 RMS= 0.74121E-02 Markov E=    -120.912504587290     t=      606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9911 E=    -120.912576169713     steps=   60 RMS= 0.78713E-02 Markov E=    -120.912504587290     t=      606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9912 E=    -120.554886148976     steps=   65 RMS= 0.55160E-02 Markov E=    -120.912576169713     t=      606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9913 E=    -120.188309948439     steps=  119 RMS= 0.47480E-02 Markov E=    -120.912576169713     t=      606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9914 E=    -120.640368892813     steps=   89 RMS= 0.60569E-02 Markov E=    -120.912576169713     t=      606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9915 E=    -119.835734529124     steps=   72 RMS= 0.78916E-02 Markov E=    -120.912576169713     t=      606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9916 E=    -120.912438643930     steps=   48 RMS= 0.72455E-02 Markov E=    -120.912576169713     t=      606.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9917 E=    -120.912893290759     steps=   62 RMS= 0.54354E-02 Markov E=    -120.912438643930     t=      606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9918 E=    -119.988542991189     steps=  101 RMS= 0.66829E-02 Markov E=    -120.912893290759     t=      606.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9919 E=    -120.554580486381     steps=   73 RMS= 0.54301E-02 Markov E=    -120.912893290759     t=      606.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9920 E=    -119.707684073300     steps=  122 RMS= 0.78930E-02 Markov E=    -120.912893290759     t=      606.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9921 E=    -119.756698726693     steps=  115 RMS= 0.77377E-02 Markov E=    -120.912893290759     t=      606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9922 E=    -120.210030234951     steps=  122 RMS= 0.79692E-02 Markov E=    -120.912893290759     t=      606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9923 E=    -119.146699427656     steps=  124 RMS= 0.62188E-02 Markov E=    -120.912893290759     t=      606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9924 E=    -119.266010857595     steps=  143 RMS= 0.65224E-02 Markov E=    -120.912893290759     t=      606.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9925 E=    -120.220651393611     steps=   74 RMS= 0.45763E-02 Markov E=    -120.912893290759     t=      606.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9926 E=    -119.388284750380     steps=  161 RMS= 0.64739E-02 Markov E=    -120.912893290759     t=      606.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9927 E=    -119.886226976693     steps=   90 RMS= 0.68765E-02 Markov E=    -120.912893290759     t=      607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9928 E=    -119.658665877626     steps=   76 RMS= 0.53552E-02 Markov E=    -120.912893290759     t=      607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9929 E=    -120.025348956036     steps=  120 RMS= 0.75784E-02 Markov E=    -120.912893290759     t=      607.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9930 E=    -120.738739844278     steps=   79 RMS= 0.72465E-02 Markov E=    -120.912893290759     t=      607.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9931 E=    -120.913017511494     steps=  109 RMS= 0.67016E-02 Markov E=    -120.912893290759     t=      607.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9932 E=    -120.913017119894     steps=   61 RMS= 0.66570E-02 Markov E=    -120.913017511494     t=      607.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9933 E=    -119.065667005820     steps=   92 RMS= 0.74866E-02 Markov E=    -120.913017119894     t=      607.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9934 E=    -120.363151356666     steps=  109 RMS= 0.74960E-02 Markov E=    -120.913017119894     t=      607.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9935 E=    -120.465185958072     steps=   58 RMS= 0.69941E-02 Markov E=    -120.913017119894     t=      607.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9936 E=    -120.635560714109     steps=   73 RMS= 0.73728E-02 Markov E=    -120.913017119894     t=      607.5
guidesymopt> initial guidesym value for identity orientation=    -20.29539680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87125411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67224021     iterations=    12 aa      2.12683        -1.34212       -0.838987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67224021     iterations=     9 aa      2.36307       -0.337393       -0.469336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73236812     iterations=    11 aa     0.935331       -0.972902E-01     1.02644    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87125411     iterations=    11 aa     -1.72132        -2.06053        -1.26054    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89593752     iterations=    11 aa     -1.35842         2.17917         1.37631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87302963     iterations=    14 aa    -0.732874        0.737252        0.445538E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87125411     iterations=    39 aa      2.37920       -0.242781        0.821240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87302963     iterations=    15 aa    -0.208828        -2.26296       -0.976856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73236812     iterations=    10 aa     0.834052       -0.351970        0.477886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59633363     iterations=    10 aa    -0.502520         1.50376        0.823935    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90582144     iterations=    18 aa    -0.698907       -0.527032       -0.174927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74182780     iterations=    13 aa     -1.21192         2.58068        -1.56980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73236812     iterations=    11 aa     0.988713        0.213741         1.60716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12689854     iterations=     9 aa     -1.42265        0.723005        0.537512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27583243     iterations=    16 aa    -0.523589        0.309653       -0.223730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59633363     iterations=    16 aa     -1.19284        -1.19881       -0.893575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89593752     iterations=    12 aa      1.39616         1.61455        0.734978E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67771814     iterations=    10 aa     -2.32849        0.894013        -1.13942    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90582144     iterations=     8 aa      1.59602         1.61140        0.535770E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54731375     iterations=    15 aa     -1.26855        0.921116        -1.17953    
guidesymopt> BEST orientation guidesym value     -20.90582144     for aa    -0.6989070362       -0.5270323376       -0.1749267559     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6355607     RMS=    0.7372787001E-02
guidesymcheck> mean and sd:         0.4581549855        0.3508823563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6973076723        1.6973076723       -3.5172510114
guidesymcheck> mean and sd:         0.4742456366        0.3686707389 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9937 E=    -119.599365667564     steps=  150 RMS= 0.71200E-02 Markov E=    -120.635560714109     t=      607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9938 E=    -120.132405155148     steps=   77 RMS= 0.73393E-02 Markov E=    -120.635560714109     t=      607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9939 E=    -120.269902748707     steps=   93 RMS= 0.72428E-02 Markov E=    -120.635560714109     t=      607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9940 E=    -120.691407785305     steps=  107 RMS= 0.66334E-02 Markov E=    -120.635560714109     t=      607.8
guidesymopt> initial guidesym value for identity orientation=    -20.52964145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85550181    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97095774     iterations=    13 aa      1.00327        -3.03133        -1.35469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62212761     iterations=    18 aa     -1.21906        0.998442        -1.24822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73878871     iterations=    11 aa    -0.425145         2.28866       -0.768545    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65626292     iterations=    16 aa     -1.46540         2.30730        -1.53535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80669142     iterations=     8 aa    -0.252254        -2.31452        0.685139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73878871     iterations=    12 aa    -0.875799        -1.10534        -2.80752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80669142     iterations=    20 aa     0.868024        0.348102       -0.805015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62212761     iterations=    12 aa     0.796589         1.80268         1.52318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62212761     iterations=     9 aa      1.19037         1.39757         1.13642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85550181     iterations=    11 aa     0.509165E-01     1.17292        -1.48137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37819922     iterations=    10 aa    -0.267403         1.31808       -0.742616E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59767375     iterations=    15 aa      1.31060         1.01871         2.42608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60067878     iterations=     8 aa      1.95982        -1.72638       -0.908135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65626292     iterations=    18 aa    -0.619849E-01    -2.34798         1.09962    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97095774     iterations=    15 aa    -0.743367       -0.447168       -0.332891    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19062963     iterations=     9 aa     -1.56745         2.28214        0.417629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62212761     iterations=    14 aa      1.52484       -0.934783       -0.940268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73878871     iterations=    11 aa    -0.565700        -1.13263        -2.46677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59278768     iterations=    10 aa     0.982281E-01    -1.01714       -0.785080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95225494     iterations=    14 aa     -1.03917         1.02221        -2.75214    
guidesymopt> BEST orientation guidesym value     -20.97095774     for aa      1.003274206        -3.031333427        -1.354686461     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6914078     RMS=    0.6633432437E-02
guidesymcheck> mean and sd:         0.4676269234        0.3725862655 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.7095178744        1.7095178744       -3.3991756777
      38        1.7316594862        1.7316594862       -3.4819088351
guidesymcheck> suggest replacing atom       38 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9941 E=     -119.6686869127 steps=   45 RMS= 0.74191E-02                               t=      607.8
guidesymcheck> suggest replacing atom       21 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9942 E=     -119.1876287190 steps=   37 RMS= 0.76601E-02                               t=      607.9
guidesymcheck> mean and sd:         0.4612689459        0.3464692049 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9943 E=    -118.673033096908     steps=   56 RMS= 0.79832E-02 Markov E=    -120.691407785305     t=      607.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9944 E=    -119.155304306184     steps=   83 RMS= 0.53406E-02 Markov E=    -120.691407785305     t=      607.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9945 E=    -119.817237391404     steps=   69 RMS= 0.72139E-02 Markov E=    -120.691407785305     t=      608.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9946 E=    -119.972476046311     steps=   94 RMS= 0.69767E-02 Markov E=    -120.691407785305     t=      608.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9947 E=    -119.812048868743     steps=  145 RMS= 0.56495E-02 Markov E=    -120.691407785305     t=      608.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9948 E=    -119.392528678523     steps=   96 RMS= 0.67679E-02 Markov E=    -120.691407785305     t=      608.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9949 E=    -120.693881262509     steps=   58 RMS= 0.68163E-02 Markov E=    -120.691407785305     t=      608.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9950 E=    -120.361720079783     steps=  101 RMS= 0.77626E-02 Markov E=    -120.693881262509     t=      608.2
guidesymopt> initial guidesym value for identity orientation=    -20.42114013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57673201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33467980     iterations=    13 aa     -1.09373       -0.708905        0.198560    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79481145     iterations=    13 aa     -1.26252       -0.213367         1.92107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69921469     iterations=    23 aa     -1.83773         1.05431        0.270641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18373809     iterations=    20 aa     -1.71234         2.27182       -0.671136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34210427     iterations=     8 aa     -1.67658         1.57492       -0.489879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31803734     iterations=     9 aa      2.34694         1.15195        -1.42518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29562106     iterations=     9 aa    -0.991199        -1.74102         1.11202    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79481145     iterations=    15 aa      1.08111         1.04373        -2.53740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30368032     iterations=     6 aa    -0.459837        0.560481         2.16641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50098143     iterations=     9 aa    -0.534613         1.87407        -1.73450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77543982     iterations=    13 aa     0.155540        -1.04978         1.99827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47531782     iterations=    10 aa      1.25409        -1.49769        -1.44921    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91075045     iterations=    10 aa     0.699299        0.199446         2.13709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57537200     iterations=    14 aa     -2.77556        -1.24949       -0.937473E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25967179     iterations=    15 aa    -0.359598         2.79471       -0.416859E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57673201     iterations=    16 aa     -2.24000       -0.497056       -0.603092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77543982     iterations=    15 aa      2.24916        0.497861       -0.438818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29562106     iterations=     7 aa     -1.09572         1.99303        -1.66413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33467980     iterations=     8 aa     0.227943        -1.63237         2.05622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23816061     iterations=     8 aa      1.23205        0.687300        -1.36104    
guidesymopt> BEST orientation guidesym value     -20.91075045     for aa     0.6992992822        0.1994462891         2.137094704     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3617201     RMS=    0.7762551464E-02
guidesymcheck> mean and sd:         0.4515541284        0.3961442361 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670199008        0.4343654599 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0315391576        3.0143680399       -3.6744460230
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9951 E=    -120.024244989793     steps=  111 RMS= 0.55428E-02 Markov E=    -120.361720079783     t=      608.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9952 E=    -120.382155127401     steps=   62 RMS= 0.78824E-02 Markov E=    -120.361720079783     t=      608.4
guidesymopt> initial guidesym value for identity orientation=    -20.38534773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53837164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39083660     iterations=     9 aa     -1.76555       -0.487108        -1.55619    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69735131     iterations=    13 aa    -0.400800        -2.22882        -1.00737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54565344     iterations=     8 aa      1.53155       -0.872293E-01    0.625514E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26086694     iterations=    10 aa     0.187546         1.45065         1.95082    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69564269     iterations=    14 aa     -2.20069         1.28346        -1.31924    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69735131     iterations=     9 aa     -1.10071        0.250399         1.18260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46581292     iterations=     7 aa      1.12969       -0.330019        0.243059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69564269     iterations=    17 aa     0.687045        0.714574        0.956230E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39370788     iterations=    10 aa    -0.554906         1.22641        0.152503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32578404     iterations=     6 aa    -0.814461         1.85475         1.49969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59775803     iterations=    12 aa     -1.60873         1.50378       -0.929816E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41146255     iterations=    12 aa      1.18385         1.25772        -1.03378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41146255     iterations=    21 aa    -0.766921        -1.35957       -0.700007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38971475     iterations=    11 aa     0.689223        0.337334        -2.65189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53916595     iterations=     7 aa     0.480428         1.11734        0.932262    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69564269     iterations=    11 aa     -1.63993        -1.39233       -0.568968E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38971475     iterations=    12 aa      2.27314        -1.43763        0.519990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59775803     iterations=     9 aa      1.93620         2.10762        -1.45157    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69735131     iterations=    11 aa      2.32104        0.630604         1.27745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22586574     iterations=     8 aa      2.23916        0.524204        0.354166    
guidesymopt> BEST orientation guidesym value     -20.69735131     for aa      2.321040375        0.6306044935         1.277450719     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3821551     RMS=    0.7882383210E-02
guidesymcheck> mean and sd:         0.4776508996        0.3227688177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5484383285        1.5484383285       -3.3116703980
guidesymcheck> mean and sd:         0.4592710261        0.3187858414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9193572228        2.0655066953       -3.6757087579
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9953 E=    -119.437826056705     steps=   63 RMS= 0.75668E-02 Markov E=    -120.382155127401     t=      608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9954 E=    -119.325392157058     steps=   80 RMS= 0.59165E-02 Markov E=    -120.382155127401     t=      608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9955 E=    -119.744700893026     steps=   76 RMS= 0.74788E-02 Markov E=    -120.382155127401     t=      608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9956 E=    -120.417366066492     steps=   75 RMS= 0.74140E-02 Markov E=    -120.382155127401     t=      608.6
guidesymopt> initial guidesym value for identity orientation=    -20.34418630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37996570    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40105542     iterations=    17 aa     -2.02340        0.800359E-01    -2.01249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28301762     iterations=     9 aa    -0.258502        -2.15359         1.71010    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50341289     iterations=    14 aa     0.640222        0.883105         2.28209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77026756     iterations=    11 aa      1.38291        0.908558        -2.82534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31644675     iterations=    10 aa     -2.07184       -0.539346        -1.40682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39813363     iterations=     7 aa     0.117267        0.758625        -2.45588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39813363     iterations=    10 aa    -0.607484       -0.215043         1.53260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71490997     iterations=     9 aa     0.696608         2.28026        0.691383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40105542     iterations=    13 aa     -2.00270        0.223674E-01    -1.97811    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78500643     iterations=    10 aa      1.31170         2.05528        -1.57528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31644675     iterations=     5 aa    -0.184896         1.29943        0.658028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37996570     iterations=    16 aa     0.281968E-01    0.778162E-01     2.70910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21991561     iterations=     6 aa     -1.58919        0.979241         1.10754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56784390     iterations=     8 aa     -2.25266       -0.505576       -0.599568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71490997     iterations=     8 aa      2.19934        0.671665       -0.306534    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78500643     iterations=     9 aa     -1.00405         1.71533       -0.332522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44906946     iterations=    15 aa    -0.324848        -1.48994       -0.199662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45633864     iterations=    11 aa     -1.14967       -0.948745        0.867171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56784390     iterations=    22 aa     -1.95150        -1.12500       -0.283338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28301762     iterations=     7 aa     0.627343        -1.74473        -2.21601    
guidesymopt> BEST orientation guidesym value     -20.78500643     for aa     -1.004050786         1.715328172       -0.3325218543     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4173661     RMS=    0.7413969181E-02
guidesymcheck> mean and sd:         0.5109831678        0.4220306549 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.9496960952        1.9496960952       -3.7095221910
      33        1.9756861233        1.9756861233       -3.6569049742
guidesymcheck> suggest replacing atom       33 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9957 E=     -119.2449520906 steps=   46 RMS= 0.61997E-02                               t=      608.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9958 E=     -119.9773428154 steps=   74 RMS= 0.67795E-02                               t=      608.7
guidesymcheck> mean and sd:         0.5201482853        0.4540034409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.5887164435        3.0783875625       -3.7169858809
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9959 E=    -119.001319469690     steps=  109 RMS= 0.76721E-02 Markov E=    -120.417366066492     t=      608.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9960 E=    -120.439314697759     steps=   72 RMS= 0.67554E-02 Markov E=    -120.417366066492     t=      608.8
guidesymopt> initial guidesym value for identity orientation=    -20.33668290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37528548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26206509     iterations=     9 aa      1.29655        0.465780        -1.87424    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52821444     iterations=     9 aa     0.685031       -0.548251       -0.720399    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67271516     iterations=    10 aa    -0.918955       -0.274688E-02    -1.14912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28204609     iterations=    11 aa     -2.91834        0.907457       -0.585309    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72474076     iterations=    10 aa     0.991143        0.896300        -2.66723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58863124     iterations=    12 aa     -2.01997         1.63213        0.751223E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72263283     iterations=     9 aa     0.561649        -2.04918       -0.506964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67271516     iterations=    10 aa      1.11640         2.03533        0.466843    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72263283     iterations=    13 aa    -0.874499        0.615693        0.486817    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72263283     iterations=    15 aa      1.01767        -1.82708       -0.218717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26032458     iterations=     7 aa      1.30940         1.15444       -0.260667    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67271516     iterations=     7 aa      1.36719         1.84763        0.329120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30330164     iterations=    16 aa     -1.31974       -0.964174        -1.11501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30330164     iterations=     9 aa      1.75842       -0.877810         2.00485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67271516     iterations=     8 aa    -0.743652       -0.443545       -0.150956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67271516     iterations=     6 aa    -0.908995       -0.481217E-01    -1.05652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38930233     iterations=    15 aa     0.857707E-01    0.754810        -2.37114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12623971     iterations=    15 aa    -0.489285        -1.22335       -0.798336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37128275     iterations=    11 aa      1.27678        0.151940        0.934513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40338464     iterations=     8 aa     0.178105        -2.01121         2.29029    
guidesymopt> BEST orientation guidesym value     -20.72474076     for aa     0.9911431383        0.8962998930        -2.667231489     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4393147     RMS=    0.6755381139E-02
guidesymcheck> mean and sd:         0.4779607203        0.3303919507 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4875589656        1.4875589656       -3.6676109612
guidesymcheck> mean and sd:         0.4764884876        0.3366878627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5050669703        2.4679876349       -3.7119655391
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9961 E=    -120.062992003318     steps=   74 RMS= 0.67988E-02 Markov E=    -120.439314697759     t=      608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9962 E=    -119.672047973270     steps=   58 RMS= 0.77447E-02 Markov E=    -120.439314697759     t=      608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9963 E=    -120.086286856730     steps=   99 RMS= 0.53703E-02 Markov E=    -120.439314697759     t=      609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9964 E=    -120.478060472276     steps=   81 RMS= 0.79635E-02 Markov E=    -120.439314697759     t=      609.0
guidesymopt> initial guidesym value for identity orientation=    -20.25326476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26953608    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38505193     iterations=    19 aa     -1.14257       -0.968596        0.907851    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60907794     iterations=    16 aa     -2.07417        -1.70443        -1.55493    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69970380     iterations=    15 aa    -0.258029E-01    -1.17099        -1.49682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15843774     iterations=     8 aa     -1.87325       -0.250437        0.186430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25153336     iterations=    11 aa      1.22634        0.733926        -1.33756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33757650     iterations=     7 aa     -1.17565         1.07318        -1.92647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45482572     iterations=    12 aa     0.851076        0.386182         1.33942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58542558     iterations=    10 aa     0.606446        0.525258         2.71193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25083592     iterations=    11 aa     0.186783E-01    0.727188        -2.19377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60907794     iterations=    16 aa     -1.28033       -0.483709         2.26424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06296795     iterations=     7 aa    -0.976826       -0.714135        -1.83003    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69970380     iterations=    17 aa      1.48524         2.12897        -1.48741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63015735     iterations=    20 aa      1.82177         1.45792        0.110710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26953608     iterations=    11 aa     0.150393E-01   -0.277448E-01    -1.81533    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34044011     iterations=    13 aa      1.63909        0.676166        -1.41336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60907794     iterations=    11 aa     0.817695E-01     1.13631        -1.29692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17626106     iterations=     8 aa     0.455553        0.279336        0.709437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30991412     iterations=    23 aa     -2.22888        0.465183        -2.36502    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69970380     iterations=    13 aa     -1.38693         1.56743       -0.105961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16259769     iterations=     9 aa     -1.75281       -0.522829        0.117793    
guidesymopt> BEST orientation guidesym value     -20.69970380     for aa      1.485244301         2.128966139        -1.487414976     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4780605     RMS=    0.7963456357E-02
guidesymcheck> mean and sd:         0.4785059296        0.3688675117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0517221881        2.0517221881       -3.7954792722
guidesymcheck> mean and sd:         0.5041701319        0.4040067473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0982671872        2.1144945671       -3.7322444271
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9965 E=    -120.418065685494     steps=   68 RMS= 0.69740E-02 Markov E=    -120.478060472276     t=      609.1
guidesymopt> initial guidesym value for identity orientation=    -20.38872167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42890022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11712824     iterations=    12 aa    -0.505642       -0.937142        -1.03155    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58684270     iterations=    13 aa     0.872174        0.605640       -0.144606    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58684270     iterations=    12 aa    -0.838559        -1.96245        0.578008    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50390228     iterations=    10 aa    -0.592602         1.79810        -1.72944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16420723     iterations=    13 aa    -0.855981       -0.675436E-01    -2.59071    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72315629     iterations=    15 aa     -1.12655        0.250551         1.22458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67322997     iterations=    12 aa      1.25491        -1.84654       -0.461948E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51473116     iterations=    10 aa    -0.833676        -2.73356         1.29654    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67322997     iterations=     9 aa     0.215279        0.998609        -1.57210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58684270     iterations=    14 aa     0.199257         1.12973         1.27403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45667896     iterations=    11 aa     -1.51782       -0.831391        -1.23694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41165817     iterations=     7 aa     -1.02860        -1.17596         1.15224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30944209     iterations=    11 aa      2.81459         1.06522        0.829075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50390228     iterations=    14 aa    -0.415269        -2.08812         2.11442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50390228     iterations=    14 aa     0.187325        -2.04140        -2.01768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28955050     iterations=     8 aa     -2.51700       -0.750154        0.597516E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74146161     iterations=    11 aa     0.545252       -0.188727        0.773048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16420723     iterations=    12 aa      2.63022        0.836139       -0.805962    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83119999     iterations=    13 aa     -1.39322         1.54594       -0.107543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28955050     iterations=     9 aa     -2.60249       -0.350325       -0.482397E-01
guidesymopt> BEST orientation guidesym value     -20.83119999     for aa     -1.393222038         1.545935804       -0.1075431588     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4180657     RMS=    0.6973999031E-02
guidesymcheck> mean and sd:         0.4680541491        0.3604482143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9488195972        1.9488195972       -3.7648739856
guidesymcheck> mean and sd:         0.4899195828        0.4005396707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.2408730069        2.2698911763       -3.7552879275
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9966 E=    -120.526106062328     steps=  107 RMS= 0.62463E-02 Markov E=    -120.418065685494     t=      609.2
guidesymopt> initial guidesym value for identity orientation=    -19.92167988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24693377    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03773459     iterations=     9 aa     -1.86783        -2.00433        0.369618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05737541     iterations=    13 aa     -1.71474       -0.292433        -2.17586    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62213754     iterations=    14 aa    -0.489886        0.915983       -0.380774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50986066     iterations=     7 aa    -0.159526E-01    -1.01602         1.58126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05957217     iterations=     8 aa    -0.973239        -1.29312       -0.869515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50986066     iterations=    10 aa      1.69517         1.46146        0.131002E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79699904     iterations=     7 aa     -1.05783       -0.881658       -0.259357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11919476     iterations=     7 aa      2.27550        -1.81942        0.622316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04132427     iterations=     8 aa     0.557457        -1.68173       -0.120514    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62213754     iterations=     7 aa      2.31090        0.946649         1.34793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00240585     iterations=     7 aa      1.97540         1.94267       -0.597677E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54305966     iterations=    11 aa     -2.61775        -1.04129        0.689011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50986066     iterations=    11 aa     0.135741E-01    -1.02449         1.63380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19787904     iterations=     9 aa     0.658124        0.485937       -0.315802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00240585     iterations=     9 aa    -0.291649       -0.236611       -0.415268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05319201     iterations=     8 aa      1.67810        0.479971E-01    0.190034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54305966     iterations=     8 aa     0.889285         2.70189       -0.718668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06137567     iterations=    13 aa     -1.38486        0.602845       -0.884422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54305966     iterations=     9 aa     -2.05505         1.60288        0.414048E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04132427     iterations=    12 aa    -0.857908         1.08778        0.442638    
guidesymopt> BEST orientation guidesym value     -20.62213754     for aa    -0.4898857675        0.9159825196       -0.3807736673     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5261061     RMS=    0.6246316302E-02
guidesymcheck> mean and sd:         0.4428732379        0.3682283507 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4576125798        0.4125845995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7700943956        3.1190479345       -3.6432742880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9967 E=    -120.209392261024     steps=  112 RMS= 0.66199E-02 Markov E=    -120.526106062328     t=      609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9968 E=    -118.688316756554     steps=  121 RMS= 0.76633E-02 Markov E=    -120.526106062328     t=      609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9969 E=    -120.525382492384     steps=   64 RMS= 0.68228E-02 Markov E=    -120.526106062328     t=      609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9970 E=    -119.230844190428     steps=   77 RMS= 0.65102E-02 Markov E=    -120.525382492384     t=      609.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9971 E=    -119.888395865535     steps=   86 RMS= 0.51998E-02 Markov E=    -120.525382492384     t=      609.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9972 E=    -120.376841972904     steps=  203 RMS= 0.72772E-02 Markov E=    -120.525382492384     t=      609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9973 E=    -120.086513862865     steps=   67 RMS= 0.77088E-02 Markov E=    -120.525382492384     t=      609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9974 E=    -120.611041756518     steps=   89 RMS= 0.63274E-02 Markov E=    -120.525382492384     t=      609.7
guidesymopt> initial guidesym value for identity orientation=    -19.71842625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31478767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99783882     iterations=     8 aa     0.784543        0.109730       -0.428883    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31478767     iterations=     9 aa      1.09455       -0.823152        0.474599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50032177     iterations=     7 aa      1.58820         1.61872       -0.358521E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50032177     iterations=    14 aa     0.821791         2.15299        0.426908    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62376867     iterations=    26 aa     0.483515       -0.912834       -0.554819    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44723212     iterations=    10 aa     0.883573         2.72662       -0.741831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16931557     iterations=    10 aa    -0.716910         1.42868         2.05831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14630927     iterations=    21 aa      1.37857        -1.22729        -1.01094    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50032177     iterations=    13 aa      1.51439         1.68848        0.438415E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18363091     iterations=    26 aa     -2.46935       -0.168207       -0.659006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44723212     iterations=    12 aa     0.571975       -0.234741E-01     1.20791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50059315     iterations=    15 aa     -2.25607        0.346478       -0.994214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50059315     iterations=    14 aa     -2.23635        0.882800E-01   -0.875660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50032177     iterations=    11 aa      2.06682        -1.93490        -1.32199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44578684     iterations=    19 aa     0.646850E-01    0.914794        -1.21703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12562633     iterations=     5 aa    -0.946311         2.01130        0.198538E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11587871     iterations=     9 aa     0.804518        0.522798        -2.94593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19039381     iterations=     8 aa     0.999823         1.32262       -0.858576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44578684     iterations=     8 aa      2.45110       -0.241018        0.875674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42684780     iterations=     7 aa      1.64284        -1.34452        0.221893    
guidesymopt> BEST orientation guidesym value     -20.62376867     for aa     0.4835149888       -0.9128344017       -0.5548188264     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6110418     RMS=    0.6327351198E-02
guidesymcheck> mean and sd:         0.4993862503        0.3722824970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4734781585        0.3328730966 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9975 E=    -120.295860693435     steps=   74 RMS= 0.62745E-02 Markov E=    -120.611041756518     t=      609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9976 E=    -120.137303373539     steps=   72 RMS= 0.52258E-02 Markov E=    -120.611041756518     t=      609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9977 E=    -120.517938812845     steps=   82 RMS= 0.65298E-02 Markov E=    -120.611041756518     t=      609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9978 E=    -119.797272017431     steps=  127 RMS= 0.77073E-02 Markov E=    -120.611041756518     t=      609.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9979 E=    -120.755073833966     steps=   78 RMS= 0.62875E-02 Markov E=    -120.611041756518     t=      609.9
guidesymopt> initial guidesym value for identity orientation=    -19.75648876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82892638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92404916     iterations=    11 aa    -0.637070E-01    -2.67594        0.135193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38963564     iterations=    22 aa     0.928416E-01     1.10768         1.34410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05325607     iterations=    13 aa     -1.05051         1.14583        -1.32708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36927228     iterations=     9 aa    -0.102411         1.08933        -1.07157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00414226     iterations=     7 aa    -0.973911       -0.942300       -0.296016    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92946784     iterations=    13 aa     -1.92866       -0.472020        0.745364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94651103     iterations=     9 aa      1.21651       -0.436284E-01   -0.157061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28319748     iterations=    26 aa     0.668212         1.46380       -0.532951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21196037     iterations=     9 aa      1.44111         2.26616         1.87626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92404916     iterations=    10 aa    -0.245561E-01    0.477993        0.562473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34100359     iterations=    14 aa      1.31687         1.87642        0.289624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94437288     iterations=    21 aa     0.928162        0.912979       -0.833944E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82892638     iterations=    14 aa    -0.365666        -1.22702        -1.93739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05325607     iterations=     9 aa     0.284835         2.26870         1.93765    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82892638     iterations=    14 aa      1.20396        0.664868         2.24367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12096659     iterations=    13 aa      1.61881        0.930968       -0.139978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28319748     iterations=    17 aa      1.65357       -0.895000         1.74671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36927228     iterations=     9 aa     0.453929         1.15270        -1.89739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36927228     iterations=    13 aa     0.342424         1.15405        -1.74748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17764770     iterations=     8 aa    -0.781859        0.206996        -1.24432    
guidesymopt> BEST orientation guidesym value     -20.82892638     for aa      1.577862525         2.079285178        -1.519029498     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7550738     RMS=    0.6287526512E-02
guidesymcheck> mean and sd:         0.4400658515        0.2887876883 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4565773912        0.3247280597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4356189782        1.7799358191       -3.4162049751
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9980 E=    -119.590984273514     steps=   74 RMS= 0.52834E-02 Markov E=    -120.755073833966     t=      610.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9981 E=    -120.749197110454     steps=   76 RMS= 0.69097E-02 Markov E=    -120.755073833966     t=      610.1
guidesymopt> initial guidesym value for identity orientation=    -19.80214383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86567846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34187649     iterations=    11 aa     -1.03022        0.332057        -1.99327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04372080     iterations=    12 aa     0.306239        -2.23029        -1.87996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77798666     iterations=    10 aa    -0.856243       -0.200875        0.799578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37278088     iterations=    13 aa     0.236683        -2.31535         1.03982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40516033     iterations=    11 aa    -0.176707         1.06165       -0.929387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37278088     iterations=    17 aa     0.472449        0.924132        0.644750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31049578     iterations=     8 aa    -0.912913         1.40831         1.01024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37278088     iterations=     9 aa      1.00933        0.295940       -0.835198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97146986     iterations=     9 aa    -0.429307         3.02352       -0.139407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97146986     iterations=     8 aa     -1.37106         2.70296       -0.895664E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34582199     iterations=    13 aa      1.03101         2.07642        0.447270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98265535     iterations=    11 aa     0.671646        -1.39149         1.20443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31049578     iterations=     9 aa    -0.151865E-03     1.58401        0.124923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34187649     iterations=    10 aa      1.62113         1.55628       -0.621449E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93484608     iterations=     9 aa      2.68761        -1.25235        0.698338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37278088     iterations=    11 aa     0.549671        0.869738        0.479291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37278088     iterations=    14 aa      1.15659       -0.351866        -1.86800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97146986     iterations=     9 aa     0.133817        0.786862E-02     1.32940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03175250     iterations=    13 aa    -0.812101        -1.68088         1.62806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37278088     iterations=    11 aa      1.07456        0.127885        -1.13594    
guidesymopt> BEST orientation guidesym value     -20.86567846     for aa     -2.245463097       -0.2687581139         1.036894799     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7491971     RMS=    0.6909711905E-02
guidesymcheck> mean and sd:         0.4338925082        0.2796679779 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4540566705        0.3270670393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5710953201        2.0212417001       -3.3992273682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9982 E=    -119.923122164268     steps=   84 RMS= 0.57150E-02 Markov E=    -120.749197110454     t=      610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9983 E=    -120.062986289815     steps=   88 RMS= 0.72502E-02 Markov E=    -120.749197110454     t=      610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9984 E=    -120.226813684251     steps=  115 RMS= 0.69936E-02 Markov E=    -120.749197110454     t=      610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9985 E=    -120.288475930495     steps=  112 RMS= 0.49633E-02 Markov E=    -120.749197110454     t=      610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9986 E=    -120.284699581289     steps=   94 RMS= 0.50403E-02 Markov E=    -120.749197110454     t=      610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9987 E=    -119.945869930621     steps=  122 RMS= 0.76185E-02 Markov E=    -120.749197110454     t=      610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9988 E=    -120.101410129255     steps=   73 RMS= 0.62231E-02 Markov E=    -120.749197110454     t=      610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9989 E=    -119.789579907893     steps=   83 RMS= 0.74844E-02 Markov E=    -120.749197110454     t=      610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9990 E=    -120.586492722124     steps=  134 RMS= 0.78077E-02 Markov E=    -120.749197110454     t=      610.6
guidesymopt> initial guidesym value for identity orientation=    -19.80438076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68318410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68318410     iterations=    18 aa     -2.24862        -1.11789         1.34498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17473069     iterations=    10 aa     -2.93424        0.358727E-01    0.219903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50499657     iterations=    20 aa     -1.17255       -0.150031         1.62483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26693533     iterations=    11 aa    -0.698041        0.545543        -1.82351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19271809     iterations=    11 aa      1.72850       -0.396252       -0.300539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98247618     iterations=     8 aa     0.245923        -1.76317        0.676060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15071981     iterations=     7 aa      1.22670       -0.299260E-01   -0.197765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90021199     iterations=    13 aa    -0.199839       -0.442719       -0.774956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25698931     iterations=     7 aa      1.13744         1.21142        -1.04232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50499657     iterations=    11 aa     -1.16074       -0.831401         2.45931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26435102     iterations=     7 aa     0.287090       -0.382298       -0.486364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97390723     iterations=    14 aa     0.397209         1.96488         1.57781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08894695     iterations=    15 aa     0.766944         1.72036       -0.995185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10369161     iterations=    19 aa    -0.390670        0.169432        -2.56311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26693533     iterations=     7 aa      1.58172         1.87032        0.525564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96764089     iterations=     8 aa     -1.61006        -2.29798        0.415827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50499657     iterations=     8 aa    -0.130220         1.10843        -1.22137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19271809     iterations=    16 aa      1.31049         1.42017         1.18905    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49624847     iterations=    14 aa    -0.207698E-01    0.998105         1.45356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06422536     iterations=     9 aa      1.56624       -0.405207E-01   -0.940991    
guidesymopt> BEST orientation guidesym value     -20.68318410     for aa     -2.248622147        -1.117886854         1.344982732     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5864927     RMS=    0.7807662490E-02
guidesymcheck> mean and sd:         0.4151037674        0.2748539657 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4527011854        0.3345963462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5035633525        1.8779759845       -3.2943267865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9991 E=    -120.586980055161     steps=   71 RMS= 0.61269E-02 Markov E=    -120.586492722124     t=      610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9992 E=    -120.587393593963     steps=   49 RMS= 0.61375E-02 Markov E=    -120.586980055161     t=      610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9993 E=    -120.104080150173     steps=   85 RMS= 0.75259E-02 Markov E=    -120.587393593963     t=      610.8
guidesymopt> initial guidesym value for identity orientation=    -19.80444586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52294444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44327913     iterations=    11 aa     -1.02209        -2.02083        0.307912    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52294444     iterations=    11 aa    -0.431514         2.19490       -0.655240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83145872     iterations=    10 aa    -0.803505         1.07673       -0.147491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77563748     iterations=    13 aa     -1.34973        -1.51590        -2.04466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98618506     iterations=    13 aa    -0.302594        -2.47919        -1.66190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94594151     iterations=     6 aa     -1.87106       -0.509784        0.722608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21133442     iterations=    17 aa      2.21124         1.54280         1.01325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81503138     iterations=     9 aa     0.879115        0.894661E-01    -2.58634    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52294444     iterations=    14 aa      1.18083         2.24928        -1.29184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15583270     iterations=    12 aa    -0.244337E-03   -0.304654        -1.76630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44327913     iterations=    15 aa     -2.41105        0.831750        -1.11659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98618506     iterations=     8 aa      1.57146         1.56938         1.27996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99079767     iterations=    13 aa      1.16894        0.882533        0.782031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99079767     iterations=    12 aa    -0.339261         2.01306         2.37992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46956637     iterations=    13 aa    -0.360048        0.772783       -0.281508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17730530     iterations=    15 aa     0.192971       -0.405069         2.10690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10350647     iterations=     9 aa     0.388958        -2.06630         1.25709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46956637     iterations=    16 aa      1.35864        -1.84664        0.501624E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98618506     iterations=    10 aa    -0.556548        -2.51955        -1.73009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15583270     iterations=     8 aa     0.652284E-01   -0.278897        -1.30869    
guidesymopt> BEST orientation guidesym value     -20.52294444     for aa      1.180828314         2.249278861        -1.291843387     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1040802     RMS=    0.7525948012E-02
guidesymcheck> mean and sd:         0.4976491729        0.3575640595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4952520714        0.3630999343 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6380487049        1.9856603619       -3.0970645535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9994 E=    -120.489998069183     steps=  132 RMS= 0.72818E-02 Markov E=    -120.104080150173     t=      610.9
guidesymopt> initial guidesym value for identity orientation=    -19.85686459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23186778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93093731     iterations=     9 aa      2.34972       -0.716175         1.40869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18249143     iterations=     7 aa    -0.690073        -1.49114       -0.540698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95653378     iterations=    17 aa     0.768476        -1.71979        -2.01406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99650056     iterations=     9 aa      1.73199        -2.08275       -0.323744E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30523620     iterations=    16 aa    -0.860096        -1.08837        -2.51237    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.33903040     iterations=    15 aa      2.34679       -0.903114       -0.976226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18249143     iterations=     9 aa     0.891130         1.30855       -0.817065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99650056     iterations=     9 aa     0.686073         3.26577        0.599539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99841098     iterations=    16 aa    -0.675570         1.16233        -1.35798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33308307     iterations=    10 aa    -0.880767        0.243435        0.708810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00557111     iterations=     8 aa     -1.20703       -0.239394        0.574370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87300401     iterations=    14 aa    -0.389249         1.93824        -1.21714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27212669     iterations=    17 aa     0.804184       -0.810039E-01    -1.52948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33367662     iterations=     8 aa     -1.09314        -2.86015        0.346881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18249143     iterations=    13 aa    -0.758834        -1.46565       -0.608198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07796097     iterations=     8 aa     0.690067        0.903119        0.893798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87509365     iterations=    10 aa    -0.172343       -0.688079E-01     2.46870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95653378     iterations=    10 aa    -0.675241         2.08333        -1.95615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06333862     iterations=    13 aa     -1.04460        0.655848        0.613567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27212669     iterations=    12 aa     0.413081        -2.60188        0.856631    
guidesymopt> BEST orientation guidesym value     -20.33903040     for aa      2.346787507       -0.9031141193       -0.9762261861     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4899981     RMS=    0.7281763713E-02
guidesymcheck> mean and sd:         0.5304114597        0.4492436957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.1519303403        2.1519303403       -3.3038111632
      33        2.2309543704        2.2309543704       -3.3760448856
guidesymcheck> suggest replacing atom       33 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9995 E=     -119.7618345624 steps=   74 RMS= 0.76899E-02                               t=      611.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu       9996 E=     -120.4389577203 steps=   80 RMS= 0.58685E-02                               t=      611.0
guidesymcheck> mean and sd:         0.5265513983        0.4043120671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0705873244        2.4130331802       -3.2140533481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9997 E=    -119.253553946665     steps=  101 RMS= 0.63559E-02 Markov E=    -120.489998069183     t=      611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9998 E=    -120.417408055197     steps=  134 RMS= 0.61951E-02 Markov E=    -120.489998069183     t=      611.1
guidesymopt> initial guidesym value for identity orientation=    -20.02413587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72240198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90125007     iterations=    12 aa     -1.60047        0.941261       -0.604056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30663134     iterations=    11 aa     0.542417         1.12799       -0.899411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20167339     iterations=    12 aa     0.139824       -0.185558         2.78571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90122618     iterations=     8 aa      1.19890        0.912471       -0.335006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90125007     iterations=     9 aa     -1.21340         1.54918        -1.10787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58359069     iterations=     9 aa     -2.28251       -0.922810E-01    0.875742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85889593     iterations=     9 aa    -0.805248E-01    -1.88031        0.500789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16784161     iterations=     9 aa      1.62249        -2.32174         1.06144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50386189     iterations=    19 aa    -0.787090        0.151616         1.29763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91229250     iterations=     7 aa     -1.18657         1.46854       -0.618980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09311512     iterations=    12 aa     -1.62814        -1.47839       -0.157270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08669145     iterations=    10 aa     -1.08054        -1.24054        -1.01153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72240198     iterations=    16 aa    -0.836086        0.444922        0.465170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06905132     iterations=     7 aa      1.62495       -0.888220         2.37270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90058480     iterations=     9 aa     -1.40964         1.86874        -1.30728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36445913     iterations=     9 aa     -1.10001        -1.37947         1.00933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12605787     iterations=     9 aa    -0.340715         1.23452        -1.65918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14565522     iterations=     9 aa      1.11196        0.180360       -0.951630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30663134     iterations=    21 aa     -1.72846       -0.231502E-01     2.51622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23360428     iterations=     9 aa     0.147465       -0.354010       -0.562491    
guidesymopt> BEST orientation guidesym value     -20.72240198     for aa     0.2157804467         1.089920497        -1.875613887     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4174081     RMS=    0.6195115533E-02
guidesymcheck> mean and sd:         0.4765024357        0.3489651219 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4635652145        0.3223278355 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       9999 E=    -120.055241833285     steps=  135 RMS= 0.70254E-02 Markov E=    -120.417408055197     t=      611.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10000 E=    -119.165250624846     steps=   94 RMS= 0.71196E-02 Markov E=    -120.417408055197     t=      611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10001 E=    -119.828168476336     steps=   82 RMS= 0.56767E-02 Markov E=    -120.417408055197     t=      611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10002 E=    -119.539899817492     steps=  129 RMS= 0.78821E-02 Markov E=    -120.417408055197     t=      611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10003 E=    -120.416395412192     steps=   75 RMS= 0.77486E-02 Markov E=    -120.417408055197     t=      611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10004 E=    -120.509770887651     steps=   96 RMS= 0.68984E-02 Markov E=    -120.416395412192     t=      611.5
guidesymopt> initial guidesym value for identity orientation=    -19.93817663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86122140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86122140     iterations=    10 aa      2.35478        0.862993         1.13088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92844594     iterations=     6 aa     -1.16877        -1.62102        0.702542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59377629     iterations=     8 aa      1.03438        0.789929         2.50954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79644260     iterations=     9 aa     0.307082         1.56575        0.853542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59377629     iterations=    14 aa      1.04596        0.732432E-01     1.48990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24548712     iterations=     8 aa      1.40179       -0.733291        -1.11932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12559202     iterations=    10 aa     0.160165         1.00190        0.984116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59377629     iterations=    12 aa     -1.88884         1.14032        0.222272    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82454283     iterations=    11 aa      1.56094         1.21733        -1.22470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59377629     iterations=    27 aa     -2.30966        0.844214E-01    0.764866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24548712     iterations=     8 aa     0.870575         1.35438         1.24760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92318845     iterations=    13 aa    -0.951141E-01   -0.942857       -0.155939E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59377629     iterations=    11 aa      1.04666        0.723770         2.43025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12559202     iterations=    11 aa     0.787656        0.580749       -0.442563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90512155     iterations=    13 aa     0.580528         1.97310       -0.691357E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59377629     iterations=    31 aa    -0.645752        -1.10439        -2.44939    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86122140     iterations=    12 aa     0.399410         1.08087        -2.10536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48166954     iterations=    10 aa    -0.887383        0.298242        -1.56396    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86122140     iterations=     8 aa    -0.865326        0.383269        0.655922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07845702     iterations=    18 aa     -2.25369         1.27615        0.234277    
guidesymopt> BEST orientation guidesym value     -20.86122140     for aa     0.3994102999         1.080870621        -2.105363488     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5097709     RMS=    0.6898420460E-02
guidesymcheck> mean and sd:         0.3986585121        0.2947185069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4157801151        0.3152130013 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10005 E=    -119.385303379545     steps=   91 RMS= 0.62363E-02 Markov E=    -120.509770887651     t=      611.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10006 E=    -120.907196067007     steps=  135 RMS= 0.69839E-02 Markov E=    -120.509770887651     t=      611.7
guidesymopt> initial guidesym value for identity orientation=    -19.95087708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47266592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76005254     iterations=     9 aa     -2.10420        0.235075         1.85875    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47266592     iterations=    14 aa     0.494778         2.15973        0.480125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47266592     iterations=    16 aa     0.469769        -1.06204         1.93701    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33331535     iterations=    16 aa      2.33278        0.657891E-01   -0.536933    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47266592     iterations=    10 aa      1.19526         1.81794        0.787675E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33331535     iterations=     9 aa    -0.561452         2.56494         1.14976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13483423     iterations=     8 aa    -0.424429        -2.15503        0.769836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08224904     iterations=    10 aa     0.651877        -1.87237        0.383607    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47266592     iterations=    12 aa     -1.00562       -0.257050        -1.22745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06682110     iterations=    10 aa     -3.18146       -0.674199        0.148915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93537616     iterations=    16 aa     -1.19312        -1.04777         1.19346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08254612     iterations=    21 aa      1.40531       -0.886601        -1.31691    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47266592     iterations=    13 aa     -2.60278         1.34986         1.51672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91406153     iterations=    15 aa     0.954333        0.548759        -1.30893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33331535     iterations=    22 aa     0.371269        -1.11267         2.46772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13483423     iterations=     8 aa    -0.633806E-01     1.18594         1.61845    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47266592     iterations=    13 aa      2.30511        -1.40561        -1.41009    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69898951     iterations=    11 aa    -0.934080        0.176966         1.00945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47266592     iterations=    13 aa     0.380335        -1.06666         1.80680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83661424     iterations=     9 aa     0.763346        -2.53702        -1.65520    
guidesymopt> BEST orientation guidesym value     -20.69898951     for aa    -0.9340795350        0.1769662370         1.009445507     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9071961     RMS=    0.6983858302E-02
guidesymcheck> mean and sd:         0.4154208949        0.3184228098 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4577656639        1.4577656639       -3.6820004457
guidesymcheck> mean and sd:         0.4406317782        0.3485150551 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10007 E=    -120.288604107106     steps=   57 RMS= 0.68773E-02 Markov E=    -120.907196067007     t=      611.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10008 E=    -120.232604156832     steps=  112 RMS= 0.68012E-02 Markov E=    -120.907196067007     t=      611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10009 E=    -120.607186480792     steps=   83 RMS= 0.70540E-02 Markov E=    -120.907196067007     t=      611.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10010 E=    -120.040924283757     steps=  122 RMS= 0.62954E-02 Markov E=    -120.907196067007     t=      611.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10011 E=    -120.648358943007     steps=   68 RMS= 0.64173E-02 Markov E=    -120.907196067007     t=      612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10012 E=    -120.583823400870     steps=  117 RMS= 0.46972E-02 Markov E=    -120.907196067007     t=      612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10013 E=    -120.523956386165     steps=   72 RMS= 0.79558E-02 Markov E=    -120.907196067007     t=      612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10014 E=    -119.555453968611     steps=  128 RMS= 0.76048E-02 Markov E=    -120.907196067007     t=      612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10015 E=    -119.752550612567     steps=   73 RMS= 0.76044E-02 Markov E=    -120.907196067007     t=      612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10016 E=    -120.402969365099     steps=   93 RMS= 0.78639E-02 Markov E=    -120.907196067007     t=      612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10017 E=    -119.812220532208     steps=   77 RMS= 0.73533E-02 Markov E=    -120.907196067007     t=      612.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10018 E=    -119.265070069122     steps=   88 RMS= 0.61786E-02 Markov E=    -120.907196067007     t=      612.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10019 E=    -120.726650039461     steps=  100 RMS= 0.74728E-02 Markov E=    -120.907196067007     t=      612.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10020 E=    -119.404873377392     steps=  177 RMS= 0.45457E-02 Markov E=    -120.907196067007     t=      612.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10021 E=    -120.817636913920     steps=   56 RMS= 0.70223E-02 Markov E=    -120.907196067007     t=      612.5
guidesymopt> initial guidesym value for identity orientation=    -19.88786313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31250928    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31250928     iterations=    13 aa     -1.16545         2.20797         1.13093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83232132     iterations=     9 aa     0.161757        -1.41406         1.78132    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71737515     iterations=    10 aa    -0.709509        0.567409        0.119045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03862368     iterations=    11 aa     -2.17896       -0.360950         1.28788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84525193     iterations=     9 aa     0.647226        0.354408         2.49867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92409443     iterations=    11 aa     -1.77596        -1.47227        0.450751E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87712863     iterations=     9 aa    -0.563896         1.64098       -0.530961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31250928     iterations=    11 aa     0.926962         2.01185        0.217795    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31250928     iterations=     8 aa     0.171810         2.26905        0.602622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94900210     iterations=    21 aa     -1.45124       -0.666460E-01    0.603379E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91933240     iterations=     5 aa    -0.106629         1.18268        0.741969E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84768430     iterations=     6 aa      1.97081       -0.730845       -0.760912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01148792     iterations=    10 aa     0.719585        -1.88798        -2.06910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91933240     iterations=     7 aa    -0.451827        -1.91994       -0.366351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03862368     iterations=    12 aa      1.36340        0.101889         1.62826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71737256     iterations=     7 aa      1.10909        0.208270        -2.81610    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71737515     iterations=    12 aa    -0.798785        -2.41308        -1.13304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01211485     iterations=     8 aa     0.110350       -0.140147         2.81821    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71737515     iterations=    10 aa    -0.788662        0.462230        0.387647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01211485     iterations=    12 aa      2.37655        -2.03850       -0.195549    
guidesymopt> BEST orientation guidesym value     -20.71737515     for aa    -0.7886623503        0.4622296788        0.3876473411     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8176369     RMS=    0.7022303335E-02
guidesymcheck> mean and sd:         0.4030306216        0.2972879285 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4304830008        0.3433059490 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10022 E=    -119.546189862146     steps=  177 RMS= 0.75867E-02 Markov E=    -120.817636913920     t=      612.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10023 E=    -119.064167203125     steps=  124 RMS= 0.78032E-02 Markov E=    -120.817636913920     t=      612.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10024 E=    -120.683653923310     steps=   65 RMS= 0.59935E-02 Markov E=    -120.817636913920     t=      612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10025 E=    -120.477609941862     steps=   68 RMS= 0.64899E-02 Markov E=    -120.817636913920     t=      612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10026 E=    -120.425899088916     steps=   57 RMS= 0.79220E-02 Markov E=    -120.817636913920     t=      612.8
guidesymopt> initial guidesym value for identity orientation=    -19.68764737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89382148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85471028     iterations=     7 aa     -1.00599         1.20138        -1.28894    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36516871     iterations=     8 aa     -1.40880         1.66114       -0.166481    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75157998     iterations=    13 aa     0.842106E-01    0.989951         1.13182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69046809     iterations=    12 aa     -1.21222       -0.345691       -0.412506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74875859     iterations=    13 aa      2.01038         1.25791         1.08089    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36453251     iterations=    11 aa      2.06879       -0.939740        0.328410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73769414     iterations=     7 aa      1.09131        0.851725        -1.65300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75404944     iterations=     7 aa     -1.12150        -1.79597       -0.211491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49723925     iterations=    15 aa    -0.573740        -2.53647        0.855331E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.40438988     iterations=     9 aa     -1.54418        -2.09238        0.832645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67001797     iterations=    12 aa    -0.179357        -2.48313        0.833460    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36516871     iterations=    27 aa     0.982512         1.04871         2.73126    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.36453251     iterations=     8 aa      1.92961        -1.17458        0.200737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.49723925     iterations=     8 aa     0.424858        -2.60852        0.354512    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.36453251     iterations=     6 aa     0.681619        -2.21321       -0.566089    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.36516871     iterations=    13 aa    -0.458592        -1.14942        -2.21697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73769414     iterations=     8 aa     -1.62061        -1.39678        -1.15979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17468294     iterations=    12 aa     -1.16290        0.383264        -2.20627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67861757     iterations=    11 aa     0.135707       -0.925637       -0.103196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59392523     iterations=    13 aa      1.03954        0.264352        -2.71746    
guidesymopt> BEST orientation guidesym value     -20.36516871     for aa    -0.4585922119        -1.149420020        -2.216966668     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4258991     RMS=    0.7921977643E-02
guidesymcheck> mean and sd:         0.4669263722        0.4008011201 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8217044547        1.8217044547       -3.1675697540
guidesymcheck> mean and sd:         0.4490135595        0.3869596492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.2586692958        4.0803737505       -3.1675697540
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10027 E=    -120.217650041315     steps=   71 RMS= 0.78657E-02 Markov E=    -120.425899088916     t=      612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10028 E=    -119.273731697544     steps=  138 RMS= 0.76453E-02 Markov E=    -120.425899088916     t=      613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10029 E=    -120.377219785131     steps=   55 RMS= 0.79735E-02 Markov E=    -120.425899088916     t=      613.0
guidesymopt> initial guidesym value for identity orientation=    -19.80430903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92320092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90904650     iterations=    11 aa      2.30382         1.85263        0.736862E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90950422     iterations=    17 aa      1.15536        -1.63533        0.787235    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.13274332     iterations=    11 aa    -0.150970        -2.01254         1.78160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69539919     iterations=    10 aa      1.14496         1.11415       -0.975043E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92320092     iterations=    12 aa     0.897769E-01   -0.123142         2.34581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99454997     iterations=     9 aa     0.576449        0.324758       -0.535095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70874854     iterations=    17 aa      1.14439         1.19315         1.83928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97710034     iterations=    10 aa      2.56854        0.156217       -0.684074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88448612     iterations=    13 aa    -0.902431E-01    0.792808       -0.321189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69539919     iterations=     9 aa      1.81932       -0.673682        -1.75432    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75591922     iterations=    30 aa    -0.639795         2.11896       -0.629850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99454997     iterations=    14 aa     -1.98707        -1.50415       -0.120103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79492716     iterations=     9 aa     -1.30654       -0.638487        0.197522E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99454997     iterations=    10 aa     0.742938       -0.813350E-01    -1.72730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19880258     iterations=    15 aa    -0.864243E-01    -1.05347         1.05730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90950422     iterations=     7 aa    -0.648726         1.09445        0.895139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88448612     iterations=    10 aa     -1.05490       -0.130643E-01     2.42381    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75591922     iterations=    18 aa     0.744795       -0.663615        0.142539E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07123578     iterations=    11 aa    -0.665275        -2.12126        0.468449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19880258     iterations=    17 aa     -1.16795        0.943738E-01    -1.78647    
guidesymopt> BEST orientation guidesym value     -20.75591922     for aa     0.7447947019       -0.6636145339        0.1425387579E-03 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3772198     RMS=    0.7973459726E-02
guidesymcheck> mean and sd:         0.3867116665        0.3149636951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5015942124        1.5015942124       -3.3112474451
guidesymcheck> mean and sd:         0.4122856682        0.3462040374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6152178589        3.1168120713       -3.3112474451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10030 E=    -120.426900519480     steps=   75 RMS= 0.77352E-02 Markov E=    -120.377219785131     t=      613.1
guidesymopt> initial guidesym value for identity orientation=    -19.94576070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04816394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71188158     iterations=    11 aa     0.479550E-01    -1.12879        -2.62359    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00383020     iterations=     8 aa      1.69184       -0.789066         1.87753    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22274199     iterations=    12 aa      1.16229        -1.27153        -1.49763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10629089     iterations=    17 aa    -0.919897        0.232873        -1.55816    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28528471     iterations=    14 aa     -2.27292        0.274064       -0.982093    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75250519     iterations=     7 aa     -2.09843        -1.93041        -1.41368    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95823560     iterations=    13 aa     -1.09869         1.86020       -0.338949    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95823560     iterations=    15 aa     -2.02482        0.789113        0.434581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14989189     iterations=    13 aa     0.497257E-01   -0.764802         1.42468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03349239     iterations=     8 aa     -2.32776         1.30045        0.134574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86008018     iterations=     8 aa     -2.38876        -1.32709       -0.512655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04816394     iterations=     8 aa    -0.330614        -3.14368        0.106628    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95823560     iterations=    14 aa     -2.25548       -0.994082         1.23587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75250519     iterations=    15 aa     0.936843        -2.04484       -0.393411    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03366784     iterations=     9 aa     -1.06984        -1.50489       -0.318943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04816394     iterations=    18 aa     0.617003E-01    0.703534E-01     2.51979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75250519     iterations=     8 aa      2.29898       -0.291278        0.700651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21928808     iterations=     9 aa    -0.567964         1.81511       -0.451870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00383020     iterations=    10 aa    -0.523259        -1.42656       -0.411870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22954223     iterations=     8 aa     -1.16514        0.209324        -1.96378    
guidesymopt> BEST orientation guidesym value     -20.95823560     for aa     -1.098691721         1.860201749       -0.3389487551     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4269005     RMS=    0.7735200721E-02
guidesymcheck> mean and sd:         0.3927342170        0.3353832559 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5079381692        1.5079381692       -3.2993155200
guidesymcheck> mean and sd:         0.3849712840        0.3393260761 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8460441323        3.3539823016       -3.2993155200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10031 E=    -118.387040339395     steps=   79 RMS= 0.55853E-02 Markov E=    -120.426900519480     t=      613.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10032 E=    -118.065592999669     steps=   91 RMS= 0.77221E-02 Markov E=    -120.426900519480     t=      613.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10033 E=    -120.428355282879     steps=   53 RMS= 0.49973E-02 Markov E=    -120.426900519480     t=      613.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10034 E=    -119.790569582660     steps=   82 RMS= 0.58052E-02 Markov E=    -120.428355282879     t=      613.3
guidesymopt> initial guidesym value for identity orientation=    -20.06525814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15211790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80435351     iterations=    15 aa     -2.12606       -0.825130        0.529156    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60733761     iterations=    14 aa     0.788978E-01     1.05159        -1.65632    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81970304     iterations=    26 aa     -1.43417         1.60990       -0.124740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15211790     iterations=     9 aa     0.721037E-01   -0.406958E-02    0.220367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91022394     iterations=    13 aa     0.574798E-01    -1.71873       -0.287078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03572834     iterations=     8 aa    -0.923475         1.88275         1.32644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03572834     iterations=    10 aa     0.325192E-02     1.92154        0.746038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91022394     iterations=     9 aa     -1.81952        0.102260         2.01487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99385584     iterations=     8 aa     0.473321        0.219196         2.06872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79481182     iterations=    11 aa    -0.701438        -2.42942         1.90364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30319463     iterations=    17 aa      1.12386       -0.656879E-01    -1.58382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25691171     iterations=     9 aa     -1.53633        0.784719       -0.926444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93852637     iterations=     8 aa      1.36750        -1.34316         1.44677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80679103     iterations=     8 aa      1.66698       -0.788108        -2.07234    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81970304     iterations=    22 aa     -2.28333       -0.852935         1.16582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60733761     iterations=    17 aa      1.61059        -1.52175       -0.135644E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84998803     iterations=    16 aa      1.15220        -2.12908        0.223250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25691171     iterations=    12 aa      1.09214        -2.39336         2.35391    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34446378     iterations=    16 aa     0.748539        -1.06489         2.30454    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81970304     iterations=    13 aa      1.00327       -0.229789        0.933309    
guidesymopt> BEST orientation guidesym value     -20.81970304     for aa     -2.283331882       -0.8529354156         1.165822210     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7905696     RMS=    0.5805206112E-02
guidesymcheck> mean and sd:         0.3813619996        0.2812813604 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3834389372        0.2729675525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10035 E=    -118.538854754143     steps=  104 RMS= 0.75867E-02 Markov E=    -119.790569582660     t=      613.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10036 E=    -120.291941500346     steps=  114 RMS= 0.73620E-02 Markov E=    -119.790569582660     t=      613.5
guidesymopt> initial guidesym value for identity orientation=    -20.01839260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11719992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84004066     iterations=    14 aa    -0.946704        -1.43243        -1.08352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08215526     iterations=    15 aa      1.95108         2.50112       -0.831303E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83726259     iterations=     8 aa    -0.700754        -1.82574       -0.515901    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52665499     iterations=    12 aa    -0.229451        0.903492        -1.02950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80461678     iterations=     7 aa     -1.87116       -0.573138        0.511224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08215526     iterations=    10 aa     -2.84051        -1.21184        0.471968E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23883696     iterations=    12 aa      1.15880       -0.937949         2.71738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91510169     iterations=     9 aa     0.725256        0.134607E-01     2.29128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99620706     iterations=     9 aa      2.13326       -0.310345        -2.15208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91510169     iterations=     8 aa    -0.463471         2.53805       -0.167684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71870637     iterations=     7 aa      1.06563         2.04935         1.63925    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71726248     iterations=     9 aa     -2.29036       -0.231996        0.959257    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71726248     iterations=    11 aa     0.330820         2.32571        -1.06404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92838998     iterations=     8 aa     0.511665        0.106323         1.94019    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71726248     iterations=    12 aa     -1.86551        -2.02997         1.52464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99620706     iterations=    11 aa    -0.599632         1.53258        0.909249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84004066     iterations=     9 aa     -1.24856         1.08790         1.13824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26007444     iterations=     8 aa     -1.06391        0.986898         2.80042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31265554     iterations=    10 aa     -1.67800        -1.61919        0.870452E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91510169     iterations=    10 aa     -2.28715         1.33013        0.463526    
guidesymopt> BEST orientation guidesym value     -20.71726248     for aa     -2.290360535       -0.2319960873        0.9592565878     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2919415     RMS=    0.7361953993E-02
guidesymcheck> mean and sd:         0.4117632435        0.3101344320 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4031890610        0.2902946839 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10037 E=    -119.098255155916     steps=   80 RMS= 0.74750E-02 Markov E=    -120.291941500346     t=      613.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10038 E=    -120.311465553473     steps=  132 RMS= 0.76146E-02 Markov E=    -120.291941500346     t=      613.6
guidesymopt> initial guidesym value for identity orientation=    -19.91759920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78011849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14135192     iterations=    10 aa     0.808403         2.43389        -1.90673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31413056     iterations=     9 aa    -0.949874        0.479757E-01    -1.38031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22433079     iterations=     8 aa      1.89894        0.868875       -0.550345    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36469281     iterations=    14 aa     0.290516E-01     1.07527        -1.55502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31413056     iterations=    16 aa      2.32698        0.276985       -0.590311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14135192     iterations=     6 aa    -0.171018        -1.71599        -2.28135    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78011849     iterations=    33 aa     -1.86305         1.08494        0.218544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14135192     iterations=    10 aa     -1.77620       -0.907078         1.00900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67613598     iterations=     9 aa     -1.56501        0.174024E-01     1.09405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24241531     iterations=    12 aa     -2.43730        0.128405       -0.695549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24241531     iterations=    18 aa    -0.218039        0.978291         2.09255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03676531     iterations=    18 aa    -0.860950E-01    0.153318        -1.71786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84951221     iterations=    11 aa     0.536636        -1.31853         1.07670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23944311     iterations=    10 aa    -0.512933        -1.97514         1.68444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84951221     iterations=    14 aa      2.20566        0.104898        -1.66946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85518656     iterations=     6 aa     0.206835        -1.03904        -2.66916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24241531     iterations=    19 aa     -1.98470        -1.22083       -0.117971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31413056     iterations=    12 aa    -0.970991        0.205870        -1.67085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36469281     iterations=    14 aa    -0.440690        -2.37945        -1.06279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22433079     iterations=    17 aa     -1.03761       -0.459783       -0.817199    
guidesymopt> BEST orientation guidesym value     -20.78011849     for aa     -1.863045743         1.084938833        0.2185437888     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3114656     RMS=    0.7614611200E-02
guidesymcheck> mean and sd:         0.4238070421        0.3282718523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5341364988        1.5341364988       -3.4891398115
guidesymcheck> mean and sd:         0.4148376756        0.3257071191 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.5211636411        3.0553001399       -3.4891398115
      21        1.5341364988        1.7108205857       -3.5878013203
guidesymcheck> suggest replacing atom       21 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10039 E=     -120.0817760749 steps=  109 RMS= 0.76678E-02                               t=      613.7
guidesymcheck> suggest replacing atom       19 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10040 E=     -120.3117095830 steps=   53 RMS= 0.72488E-02                               t=      613.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10041 E=    -120.551484720427     steps=   60 RMS= 0.73951E-02 Markov E=    -120.311465553473     t=      613.8
guidesymopt> initial guidesym value for identity orientation=    -20.18493717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68411957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17732736     iterations=     8 aa    -0.117161         2.08882        0.875161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35636518     iterations=    11 aa     -2.08560        -2.02686        -1.31176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94108636     iterations=     9 aa      1.03953       -0.694331       -0.511447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24884809     iterations=    11 aa     -3.11190        0.939772        0.258790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68411957     iterations=     7 aa     0.928172         1.12591         2.80981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19559589     iterations=    20 aa    -0.109400E-01    0.291211E-01    0.694592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89692182     iterations=     8 aa    -0.624530       -0.575381        -1.49255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12443014     iterations=     7 aa     -1.81581       -0.458898       -0.152081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17551003     iterations=     7 aa     0.757229        -1.65871        -2.00319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50739624     iterations=    24 aa      1.15965       -0.552356        -2.27887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24884809     iterations=    13 aa    -0.198296       -0.476812E-01   -0.789359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15491429     iterations=     8 aa     0.548372         2.07805         1.84504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07737153     iterations=     9 aa      2.27501        0.690374        -2.04880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50739624     iterations=    16 aa      1.16030       -0.532255        -2.25447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29917579     iterations=    15 aa      1.08386         2.19815        0.150843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50739624     iterations=    21 aa    -0.396260        -2.19132        0.642286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90754061     iterations=    13 aa     -1.21511        -1.09583        -1.09851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96789958     iterations=     7 aa     -1.67545        0.382110         2.00734    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68411957     iterations=    18 aa     -1.02963         1.96361       -0.431972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02776873     iterations=     8 aa    -0.741730       -0.304585        0.349274    
guidesymopt> BEST orientation guidesym value     -20.68411957     for aa     -1.029630163         1.963608864       -0.4319724421     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5514847     RMS=    0.7395069036E-02
guidesymcheck> mean and sd:         0.4526961770        0.3974079068 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.7727472903        1.7727472903       -3.3831845034
      42        1.7809481242        1.7809481242       -3.2075428572
guidesymcheck> suggest replacing atom       42 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10042 E=     -119.7202191681 steps=   97 RMS= 0.63895E-02                               t=      613.9
guidesymcheck> suggest replacing atom       41 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10043 E=     -119.6855275409 steps=   55 RMS= 0.73696E-02                               t=      613.9
guidesymcheck> mean and sd:         0.4235524842        0.3472042318 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.6510170751        3.4237643654       -2.5594725156
      19        1.8187538718        3.4485452530       -3.5632285553
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10044 E=     -119.2664811024 steps=   86 RMS= 0.79776E-02                               t=      614.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10045 E=     -119.2095810895 steps=  113 RMS= 0.66323E-02                               t=      614.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10046 E=    -119.432770063032     steps=   83 RMS= 0.68170E-02 Markov E=    -120.551484720427     t=      614.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10047 E=    -120.597570528537     steps=   70 RMS= 0.79917E-02 Markov E=    -120.551484720427     t=      614.1
guidesymopt> initial guidesym value for identity orientation=    -20.10935085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89210053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22104486     iterations=    15 aa      1.52424        0.442130         1.99471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40378093     iterations=     8 aa     0.751298        -1.86125        -1.60766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54511600     iterations=    12 aa     0.372780         1.01298        -2.23330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22060518     iterations=    18 aa     0.135432       -0.209087        -2.27838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63576755     iterations=    11 aa    -0.876162        -1.99160        0.393925    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89210053     iterations=    15 aa    -0.647896        -1.16944        -2.43068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07913849     iterations=     9 aa     -1.67488        0.666710         1.78617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07913849     iterations=    12 aa    -0.477764         1.43000        0.458799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14578922     iterations=     9 aa      1.34766        -2.01747        0.903356    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89210053     iterations=    11 aa     0.741610       -0.651672       -0.110063E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18106498     iterations=    10 aa    -0.136308E-01     2.96585        0.252471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18106498     iterations=    12 aa      2.10649         2.00040       -0.609675E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89210053     iterations=    15 aa      1.10840        0.506058         2.06073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42534886     iterations=    16 aa      1.87035         1.42624       -0.300093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14578922     iterations=    15 aa     -1.03844        0.610363         2.44322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22060518     iterations=     9 aa     0.726245E-01   -0.283118        -2.92127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45496185     iterations=    13 aa     0.933481E-01     2.27810        0.767163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15049424     iterations=     8 aa      1.73460       -0.170608         1.84176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26587617     iterations=    13 aa      2.26802       -0.732868        -1.47756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23453177     iterations=     8 aa      1.31625       -0.799328        -1.10980    
guidesymopt> BEST orientation guidesym value     -20.89210053     for aa     -1.097090990         1.882467430       -0.3778697159     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5975705     RMS=    0.7991726325E-02
guidesymcheck> mean and sd:         0.4347027266        0.3469918356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4789073689        1.4789073689       -3.2181019728
guidesymcheck> mean and sd:         0.4042990901        0.3103817623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7032973451        3.1285185379       -3.5126225194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10048 E=    -120.101332164450     steps=   77 RMS= 0.77243E-02 Markov E=    -120.597570528537     t=      614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10049 E=    -119.687076162886     steps=   71 RMS= 0.77413E-02 Markov E=    -120.597570528537     t=      614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10050 E=    -119.964389516924     steps=  206 RMS= 0.51250E-02 Markov E=    -120.597570528537     t=      614.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10051 E=    -119.377217809130     steps=  127 RMS= 0.64219E-02 Markov E=    -120.597570528537     t=      614.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10052 E=    -120.598393605190     steps=   85 RMS= 0.57945E-02 Markov E=    -120.597570528537     t=      614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10053 E=    -120.345682832188     steps=  134 RMS= 0.78945E-02 Markov E=    -120.598393605190     t=      614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10054 E=    -118.852227697813     steps=   69 RMS= 0.72902E-02 Markov E=    -120.598393605190     t=      614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10055 E=    -120.015475075240     steps=   99 RMS= 0.74182E-02 Markov E=    -120.598393605190     t=      614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10056 E=    -118.954284297671     steps=  122 RMS= 0.68052E-02 Markov E=    -120.598393605190     t=      614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10057 E=    -119.392138529490     steps=  117 RMS= 0.64860E-02 Markov E=    -120.598393605190     t=      614.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10058 E=    -119.653576108368     steps=  125 RMS= 0.61207E-02 Markov E=    -120.598393605190     t=      614.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10059 E=    -120.597661723727     steps=   62 RMS= 0.62521E-02 Markov E=    -120.598393605190     t=      614.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10060 E=    -119.607839980956     steps=   82 RMS= 0.62352E-02 Markov E=    -120.597661723727     t=      615.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10061 E=    -120.741583356278     steps=  126 RMS= 0.70649E-02 Markov E=    -120.597661723727     t=      615.0
guidesymopt> initial guidesym value for identity orientation=    -20.05052415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08767725    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22965489     iterations=    10 aa      1.37157        -2.64809        0.698433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15955433     iterations=    21 aa      1.09036       -0.856143        0.885966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53318165     iterations=    14 aa      2.19398        0.461620       -0.724447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60609168     iterations=    10 aa    -0.957386        0.373249        0.710787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10210148     iterations=     6 aa    -0.719261        -1.08950       -0.561261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29226714     iterations=    10 aa      2.46759        -2.12461        0.262067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53318165     iterations=    11 aa     0.437443         2.16769        0.601690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60609168     iterations=    11 aa     0.405442        -2.19151       -0.717285    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08767725     iterations=    13 aa     0.677480         2.34623        -1.18402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10210148     iterations=    11 aa      1.76902        0.965234        -1.09803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39443672     iterations=    10 aa      1.45967       -0.951788       -0.739607    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08767725     iterations=    18 aa     -1.27941         1.73703       -0.224156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91594864     iterations=    19 aa     -2.16664         1.36019        0.825878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60609168     iterations=     9 aa     -1.17192        -2.25558        -1.33958    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13884461     iterations=    16 aa     0.399681        -1.34459         2.51208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19215051     iterations=    12 aa     -2.20339        0.141853        -1.98588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93721449     iterations=    11 aa      1.88155        0.167835E-02     1.42118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13365110     iterations=    12 aa      1.57100       -0.881789         1.48448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77034893     iterations=    14 aa     -2.33129        0.243999       -0.982680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17096920     iterations=     6 aa     -2.03647        -1.08030        -1.59683    
guidesymopt> BEST orientation guidesym value     -21.08767725     for aa     -1.279407068         1.737033736       -0.2241560943     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7415834     RMS=    0.7064912483E-02
guidesymcheck> mean and sd:         0.3833230229        0.2934396177 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3766467890        0.2881429392 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.3298355811        2.2929910157       -3.1301210565
      19        1.4238038069        2.3324433332       -3.6128695043
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10062 E=     -119.0109665654 steps=   89 RMS= 0.76434E-02                               t=      615.1
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10063 E=     -119.2075165150 steps=   60 RMS= 0.77929E-02                               t=      615.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10064 E=    -119.420417524064     steps=  125 RMS= 0.77971E-02 Markov E=    -120.741583356278     t=      615.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10065 E=    -120.159066289778     steps=  129 RMS= 0.69653E-02 Markov E=    -120.741583356278     t=      615.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10066 E=    -120.663988455163     steps=   79 RMS= 0.65904E-02 Markov E=    -120.741583356278     t=      615.3
guidesymopt> initial guidesym value for identity orientation=    -20.08932947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72983298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05252988     iterations=     7 aa    -0.321593E-01    0.372529        -2.25970    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16489484     iterations=    11 aa     -1.95518        -1.90697         1.47760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06716781     iterations=    11 aa    -0.768415        0.443872         1.68280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24682609     iterations=    15 aa     -1.01587        -1.37479       -0.995614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24682609     iterations=    12 aa      2.30385       -0.275257        -2.39889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17974704     iterations=     7 aa    -0.264142         2.87941        -1.10672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30914275     iterations=    18 aa    -0.214215        0.587810        -1.16489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24682609     iterations=    10 aa    -0.479979        -1.56306       -0.485187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24508249     iterations=     8 aa      1.67472         2.06954        0.171391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27022786     iterations=    10 aa     0.202281       -0.593776E-01    -1.18250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72983298     iterations=    11 aa     0.322963        -1.08871         2.01278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07936536     iterations=     9 aa     0.282359        0.552564       -0.268118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30914275     iterations=     7 aa    -0.420576        0.416637       -0.311000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24783288     iterations=    16 aa     0.270307         2.31490        -1.56241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37882347     iterations=    12 aa      1.78526        -1.17891        0.365401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27022786     iterations=    11 aa     -2.84925        0.847737       -0.166565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30914275     iterations=    20 aa      1.16320        -2.32079       -0.367919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29313769     iterations=    13 aa      1.36605       -0.128757        0.393466    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16489484     iterations=    10 aa    -0.571793        -1.15584        -2.27523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05878251     iterations=    11 aa     -1.23611       -0.165770        0.474669    
guidesymopt> BEST orientation guidesym value     -21.16489484     for aa    -0.5717932863        -1.155841976        -2.275234837     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6639885     RMS=    0.6590402478E-02
guidesymcheck> mean and sd:         0.3796586748        0.2843479208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3980353667        0.3241435461 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3973770875        2.0222752030       -3.4901633783
      57        1.6361121524        2.8184704832       -3.5710281335
guidesymcheck> suggest replacing atom       57 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10067 E=     -120.6626366809 steps=   38 RMS= 0.58552E-02                               t=      615.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10068 E=     -119.5381735391 steps=   90 RMS= 0.66371E-02                               t=      615.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10069 E=    -118.870172313506     steps=  103 RMS= 0.56218E-02 Markov E=    -120.663988455163     t=      615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10070 E=    -119.707127939138     steps=  133 RMS= 0.67104E-02 Markov E=    -120.663988455163     t=      615.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10071 E=    -120.018361539984     steps=   76 RMS= 0.71285E-02 Markov E=    -120.663988455163     t=      615.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10072 E=    -120.662180722505     steps=   84 RMS= 0.78630E-02 Markov E=    -120.663988455163     t=      615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10073 E=    -120.241552858855     steps=   61 RMS= 0.56952E-02 Markov E=    -120.662180722505     t=      615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10074 E=    -119.569554355024     steps=  137 RMS= 0.62587E-02 Markov E=    -120.662180722505     t=      615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10075 E=    -120.664399318727     steps=   73 RMS= 0.34380E-02 Markov E=    -120.662180722505     t=      615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10076 E=    -119.565157339782     steps=  137 RMS= 0.70303E-02 Markov E=    -120.664399318727     t=      615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10077 E=    -120.484615178031     steps=   78 RMS= 0.56486E-02 Markov E=    -120.664399318727     t=      615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10078 E=    -120.187026984672     steps=  132 RMS= 0.65274E-02 Markov E=    -120.664399318727     t=      616.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10079 E=    -119.277893171663     steps=   94 RMS= 0.75972E-02 Markov E=    -120.664399318727     t=      616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10080 E=    -120.198962410716     steps=   63 RMS= 0.69988E-02 Markov E=    -120.664399318727     t=      616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10081 E=    -120.212705974179     steps=   90 RMS= 0.77451E-02 Markov E=    -120.664399318727     t=      616.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10082 E=    -119.362144698520     steps=   93 RMS= 0.68851E-02 Markov E=    -120.664399318727     t=      616.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10083 E=    -118.251188502541     steps=   91 RMS= 0.59564E-02 Markov E=    -120.664399318727     t=      616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10084 E=    -118.667704589413     steps=   86 RMS= 0.70944E-02 Markov E=    -120.664399318727     t=      616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10085 E=    -120.257003944274     steps=  110 RMS= 0.57362E-02 Markov E=    -120.664399318727     t=      616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10086 E=    -120.663839401010     steps=  130 RMS= 0.75911E-02 Markov E=    -120.664399318727     t=      616.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10087 E=    -119.696447604726     steps=  102 RMS= 0.62377E-02 Markov E=    -120.663839401010     t=      616.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10088 E=    -119.815793543555     steps=  104 RMS= 0.72238E-02 Markov E=    -120.663839401010     t=      616.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10089 E=    -120.689002229740     steps=  100 RMS= 0.48607E-02 Markov E=    -120.663839401010     t=      616.6
guidesymopt> initial guidesym value for identity orientation=    -20.10455524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72084587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28385009     iterations=     9 aa      2.07289       -0.358053         2.00165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10753245     iterations=     8 aa    -0.220531        0.648250         1.24940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29477058     iterations=    25 aa      1.28561        -2.74664        0.630007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28185051     iterations=    17 aa     0.193128         2.29606        -1.53360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31128206     iterations=     9 aa    -0.844729         1.64921        0.648737E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28385009     iterations=    15 aa      1.13141         1.21603        -1.17231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82897127     iterations=    10 aa     0.906236        -1.61101       -0.761016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30016496     iterations=    13 aa     -1.74281        0.417504        0.114532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42142160     iterations=    16 aa    -0.691370        -1.82967         1.96755    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72084587     iterations=    11 aa     0.519723        -1.13298         2.27052    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72084587     iterations=    20 aa    -0.137108        -1.03049         1.27613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37735684     iterations=     9 aa    -0.391519         2.33676         1.57924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09126345     iterations=    15 aa     -1.63790        0.759381        -1.06132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09126345     iterations=    13 aa     -1.44457         1.28162        -1.45918    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72084587     iterations=    12 aa      1.92416         1.04997       -0.275286    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08642434     iterations=    10 aa    -0.402759         2.20695       -0.701950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38888738     iterations=     7 aa      1.91097       -0.958621        0.448458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97812820     iterations=    12 aa    -0.524184         2.35916        0.202768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25430599     iterations=    10 aa     0.723513       -0.916671E-01   -0.264165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19940832     iterations=     9 aa     0.573767        -1.84687        -2.58131    
guidesymopt> BEST orientation guidesym value     -21.08642434     for aa    -0.4027587119         2.206951913       -0.7019503631     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6890022     RMS=    0.4860740547E-02
guidesymcheck> mean and sd:         0.4329657770        0.3558380142 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.5465134871        1.5465134871       -3.3518350097
      57        1.5921254913        1.5921254913       -3.5898103640
guidesymcheck> suggest replacing atom       57 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10090 E=     -120.6629425215 steps=  122 RMS= 0.74066E-02                               t=      616.8
guidesymcheck> suggest replacing atom        1 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10091 E=     -119.3021843254 steps=   58 RMS= 0.76178E-02                               t=      616.8
guidesymcheck> mean and sd:         0.4105296253        0.3023096248 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4925390489        2.7175498851       -3.6065850315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10092 E=    -119.240145860994     steps=   71 RMS= 0.63345E-02 Markov E=    -120.689002229740     t=      616.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10093 E=    -120.024880052763     steps=   84 RMS= 0.76472E-02 Markov E=    -120.689002229740     t=      616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10094 E=    -120.688617280362     steps=   62 RMS= 0.60377E-02 Markov E=    -120.689002229740     t=      616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10095 E=    -119.547960075783     steps=   85 RMS= 0.79863E-02 Markov E=    -120.688617280362     t=      617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10096 E=    -120.688457180164     steps=   45 RMS= 0.62038E-02 Markov E=    -120.688617280362     t=      617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10097 E=    -118.912776781659     steps=   94 RMS= 0.65996E-02 Markov E=    -120.688457180164     t=      617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10098 E=    -120.687790506357     steps=   47 RMS= 0.69210E-02 Markov E=    -120.688457180164     t=      617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10099 E=    -119.959518794091     steps=  146 RMS= 0.54289E-02 Markov E=    -120.687790506357     t=      617.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10100 E=    -119.067351248036     steps=  128 RMS= 0.66386E-02 Markov E=    -120.687790506357     t=      617.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10101 E=    -119.894518199766     steps=   83 RMS= 0.68961E-02 Markov E=    -120.687790506357     t=      617.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10102 E=    -119.574094768291     steps=  110 RMS= 0.63995E-02 Markov E=    -120.687790506357     t=      617.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10103 E=    -119.214309990092     steps=  119 RMS= 0.79012E-02 Markov E=    -120.687790506357     t=      617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10104 E=    -120.688387349150     steps=   51 RMS= 0.52208E-02 Markov E=    -120.687790506357     t=      617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10105 E=    -119.354261586590     steps=  132 RMS= 0.73313E-02 Markov E=    -120.688387349150     t=      617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10106 E=    -120.085562986049     steps=  110 RMS= 0.66413E-02 Markov E=    -120.688387349150     t=      617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10107 E=    -119.174519034362     steps=  103 RMS= 0.69769E-02 Markov E=    -120.688387349150     t=      617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10108 E=    -120.185766199179     steps=  108 RMS= 0.77075E-02 Markov E=    -120.688387349150     t=      617.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10109 E=    -120.306388721495     steps=   97 RMS= 0.72510E-02 Markov E=    -120.688387349150     t=      617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10110 E=    -119.218421212001     steps=   81 RMS= 0.68849E-02 Markov E=    -120.688387349150     t=      617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10111 E=    -120.689058371401     steps=   49 RMS= 0.69872E-02 Markov E=    -120.688387349150     t=      617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10112 E=    -118.325024187360     steps=  133 RMS= 0.75449E-02 Markov E=    -120.689058371401     t=      617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10113 E=    -120.269337309109     steps=   54 RMS= 0.69497E-02 Markov E=    -120.689058371401     t=      617.9
guidesymopt> initial guidesym value for identity orientation=    -20.18296665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79732319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85095154     iterations=     8 aa      1.22067       -0.623546        -2.32119    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07741465     iterations=    12 aa      2.03185         1.92776        -1.48138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51318713     iterations=     9 aa     -1.08706        -2.27922        -1.04102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51318713     iterations=     9 aa      2.37236         1.46699         1.30665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31275542     iterations=    10 aa     -1.67124        0.703817         1.77759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85095154     iterations=    12 aa     -2.28207        0.683222E-01   -0.997358    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07741465     iterations=     9 aa     -2.27635        0.175348        0.783837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51318713     iterations=     9 aa      1.53725        -1.66554        0.126658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79732319     iterations=    14 aa    -0.803564       -0.589991       -0.286227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34053764     iterations=    11 aa    -0.500208         3.19826       -0.647517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55983083     iterations=    23 aa      1.65916        -1.34335        0.211373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19154394     iterations=     9 aa     -1.17121       -0.544790         1.03546    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07741465     iterations=    15 aa      1.11975        0.574870         2.26285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79732319     iterations=    10 aa      2.12220        0.609574       -0.583874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34682628     iterations=     8 aa     -1.53679         1.14537        0.709393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34682628     iterations=    12 aa    -0.341384        -1.33115        -1.13106    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07741465     iterations=    20 aa     0.256038         2.34182       -0.973888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21319954     iterations=    13 aa    -0.528326E-01    0.153872E-01    0.813631    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07741465     iterations=    10 aa    -0.100744        -1.09613        -1.60272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51318713     iterations=    17 aa    -0.840069        0.370643        0.986910    
guidesymopt> BEST orientation guidesym value     -21.07741465     for aa    -0.1007437566        -1.096132856        -1.602721349     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2693373     RMS=    0.6949683548E-02
guidesymcheck> mean and sd:         0.4181870468        0.3193563770 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4278762331        0.3726822543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8937369746        2.9916317279       -3.8425755182
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10114 E=    -120.282893472703     steps=   55 RMS= 0.62012E-02 Markov E=    -120.269337309109     t=      618.0
guidesymopt> initial guidesym value for identity orientation=    -20.34704503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05134336    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22202592     iterations=    14 aa      1.87280         2.03614        -1.40454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68301276     iterations=     8 aa     0.301220        0.311704        0.610357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04281171     iterations=    18 aa      1.13381        0.117745        -1.34580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78100576     iterations=    16 aa      1.41765        0.962395         1.03651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78100576     iterations=     8 aa     -1.53331       -0.115519        0.252426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77063114     iterations=    19 aa     -2.47570        -1.60455        -1.33626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55324143     iterations=     8 aa     -1.73126        -1.29510         1.72782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78100576     iterations=    16 aa     -1.32991       -0.967188         1.11682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04281171     iterations=    12 aa     -1.36381        -1.59288        0.144467E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05134336     iterations=    23 aa    -0.517737E-01    -1.12086         1.36422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50486072     iterations=    12 aa     0.969215        -1.32113       -0.929489E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05134336     iterations=    13 aa    -0.549797       -0.877464        0.438796    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22202592     iterations=     9 aa     -1.40880         1.69378       -0.100943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40785030     iterations=    16 aa    -0.496299E-01    0.108896        -2.81424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48718331     iterations=     8 aa     0.527242       -0.650989         1.71277    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22202592     iterations=     8 aa     -1.99144        0.992228        0.360455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77063114     iterations=     9 aa      2.48906        0.722420         1.08415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34694214     iterations=     8 aa     0.359042E-01    0.334988        -1.19573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59839604     iterations=    12 aa     0.334783        -1.44073        -1.66321    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22202592     iterations=    30 aa    -0.597343         2.18140       -0.567897    
guidesymopt> BEST orientation guidesym value     -21.22202592     for aa     -1.991439770        0.9922277330        0.3604549192     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2828935     RMS=    0.6201158917E-02
guidesymcheck> mean and sd:         0.4535225774        0.4424623513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.7865399776        2.7865399776       -3.7989964571
guidesymcheck> mean and sd:         0.4326876972        0.3253510911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10115 E=    -120.169053362669     steps=   63 RMS= 0.62613E-02 Markov E=    -120.282893472703     t=      618.1
guidesymopt> initial guidesym value for identity orientation=    -20.33335477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07658604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42597911     iterations=    10 aa     0.195970        0.353694E-01     1.30139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41868705     iterations=     8 aa     0.692713        0.197485         1.92291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45685669     iterations=    13 aa     -2.45282        0.648148        -1.90619    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22749710     iterations=    27 aa     0.392413         2.38265       -0.982392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07658604     iterations=    11 aa     0.164927        -1.15569         1.64005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93772701     iterations=    16 aa      1.79959        -1.42925        0.199071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58689641     iterations=    17 aa     -2.17740        0.372227        -2.25732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49464543     iterations=    15 aa     0.114130E-01   -0.407797         2.52703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73030625     iterations=    17 aa      1.37321         1.18826         1.02153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41868705     iterations=    12 aa     0.665737        0.699415E-02     1.41104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38544976     iterations=     8 aa     -2.54143        0.297951         1.43565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93772701     iterations=    14 aa      1.41835        -1.79836       -0.411289E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32897791     iterations=    11 aa      1.02252       -0.181666        0.885203E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38544976     iterations=     7 aa      1.13472       -0.508353         1.88733    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22749710     iterations=    15 aa     -2.10085        0.806404        0.466867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07658604     iterations=     8 aa      2.28296       -0.893015        -1.27149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35021639     iterations=     8 aa    -0.627561        -2.67295        -1.66494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73030625     iterations=     6 aa     -1.34805       -0.587433        0.647176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98001142     iterations=    10 aa     0.861412        0.607796       -0.428824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57572953     iterations=     9 aa     -1.86720        0.546339        -1.53636    
guidesymopt> BEST orientation guidesym value     -21.22749710     for aa     -2.100854198        0.8064043321        0.4668672475     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1690534     RMS=    0.6261334156E-02
guidesymcheck> mean and sd:         0.4560996676        0.4333912243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.6822011636        2.6822011636       -3.7804116848
guidesymcheck> mean and sd:         0.4416336044        0.3352077105 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10116 E=    -119.113799570119     steps=  113 RMS= 0.75449E-02 Markov E=    -120.169053362669     t=      618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10117 E=    -120.257360067610     steps=  108 RMS= 0.72793E-02 Markov E=    -120.169053362669     t=      618.3
guidesymopt> initial guidesym value for identity orientation=    -20.34910913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16775157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68647873     iterations=     6 aa    -0.973946         1.00757        0.860673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69871276     iterations=    12 aa     0.509282        -1.98751        -1.82132    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07431140     iterations=    15 aa    -0.266828        0.810092       -0.627642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69410060     iterations=    26 aa     -1.72875        0.532434        0.506801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76616509     iterations=    11 aa     0.489717       -0.734293        -1.99543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68647873     iterations=    11 aa      1.53916        0.842708        -2.12959    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18328047     iterations=    13 aa      1.43946        -1.54290       -0.333746E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35389363     iterations=     6 aa     -1.40920        -1.25812        0.826865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54396480     iterations=    10 aa      1.39405        -2.46242       -0.383305E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69410060     iterations=    11 aa     -1.48688        -1.93201         1.97384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91679047     iterations=     9 aa    -0.428219         1.15370         2.27515    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26270580     iterations=     7 aa      1.07953        0.414337         2.12329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40515673     iterations=    12 aa     0.417693        -2.43063        0.483355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80361354     iterations=    23 aa     0.717236        0.182672E-01   -0.724078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56979423     iterations=     7 aa     -1.43869        -1.52659        -1.03790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01744040     iterations=    17 aa     -2.23490       -0.156189       -0.934524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47802982     iterations=     9 aa     -2.25550        0.821924         1.22395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07431140     iterations=     7 aa    -0.118193        0.866386       -0.969646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01744040     iterations=    11 aa     0.365422         1.00865        0.637346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72881594     iterations=    15 aa     0.125539        0.482769         1.67190    
guidesymopt> BEST orientation guidesym value     -21.26270580     for aa      1.079529061        0.4143373036         2.123285752     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2573601     RMS=    0.7279327521E-02
guidesymcheck> mean and sd:         0.4385325344        0.3291372006 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4678301002        0.4347512613 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.5702307406        3.7196841373       -3.7959193152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10118 E=    -120.254163158482     steps=   88 RMS= 0.75105E-02 Markov E=    -120.257360067610     t=      618.3
guidesymopt> initial guidesym value for identity orientation=    -20.19951767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26878571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53243991     iterations=    13 aa     -1.16078        0.918223        -1.34574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65044310     iterations=    24 aa     0.760404         1.29583        -1.32001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03323647     iterations=     9 aa     -1.04188       -0.372260         2.50243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06661132     iterations=    20 aa    -0.813441       -0.402484       -0.661881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81848959     iterations=     8 aa     -2.31751        0.459726       -0.793489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17525642     iterations=    17 aa      2.12468       -0.474952        0.690033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44831432     iterations=     8 aa     -1.97679         1.17476         1.05266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06661132     iterations=    12 aa     -1.02724        0.185381        -1.83439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61393321     iterations=    13 aa    -0.984093         1.36671        -1.38158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61405424     iterations=    12 aa     0.826144        -1.36778         1.05832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92818152     iterations=    18 aa     -2.22399         1.30404        -1.48052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61405424     iterations=    22 aa     0.717714        -1.40513        0.947870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92818152     iterations=    14 aa     -2.15293       -0.423492       -0.801798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61737103     iterations=    12 aa    -0.452217         1.83329       -0.946539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06661132     iterations=    13 aa    -0.261215         2.40703        0.877936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66471854     iterations=    10 aa     0.342248       -0.897692        -2.37136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53243991     iterations=    24 aa     0.858556         1.84868         1.36166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03323647     iterations=     8 aa     0.709864E-01    0.868184        -1.21539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56761609     iterations=    13 aa     0.678994        -1.83472         1.56168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06661132     iterations=    20 aa     0.391096         2.29603        0.615441    
guidesymopt> BEST orientation guidesym value     -21.26878571     for aa     -1.726489872         1.387667360        0.1335956469     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2541632     RMS=    0.7510454451E-02
guidesymcheck> mean and sd:         0.4628106294        0.4333217603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.5288341448        2.5288341448       -3.7939796380
guidesymcheck> mean and sd:         0.4434919364        0.3498903039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6182673686        2.3169276573       -3.6835783319
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10119 E=    -119.015236930607     steps=  128 RMS= 0.78626E-02 Markov E=    -120.254163158482     t=      618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10120 E=    -119.632712369203     steps=  125 RMS= 0.71984E-02 Markov E=    -120.254163158482     t=      618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10121 E=    -118.998686482907     steps=   97 RMS= 0.49261E-02 Markov E=    -120.254163158482     t=      618.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10122 E=    -118.784088348410     steps=  102 RMS= 0.73267E-02 Markov E=    -120.254163158482     t=      618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10123 E=    -118.958116323347     steps=  138 RMS= 0.72507E-02 Markov E=    -120.254163158482     t=      618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10124 E=    -120.048743464448     steps=  133 RMS= 0.74804E-02 Markov E=    -120.254163158482     t=      618.8
guidesymopt> initial guidesym value for identity orientation=    -20.40586770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26448299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35345119     iterations=    22 aa     0.325218       -0.884925       -0.821225    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35345119     iterations=    13 aa      2.24378         1.84710        -1.42113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50954446     iterations=    13 aa     -2.78063        -1.50857       -0.582606    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35345119     iterations=    11 aa     0.797268       -0.464973        0.460638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60132825     iterations=    26 aa     0.140580       -0.852179E-02     1.95518    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49916097     iterations=     9 aa     -1.45771       -0.234226        -2.17355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46014606     iterations=    10 aa    -0.798625         1.53725        0.262019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43579561     iterations=     7 aa     -1.48062       -0.858138         1.28047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36559488     iterations=    10 aa      1.58969        0.406638       -0.917770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61310342     iterations=     9 aa     -1.66757       -0.352007        -2.27432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55886830     iterations=     5 aa     0.380464        0.471331        0.469101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29203271     iterations=    17 aa     -2.49583       -0.397155        -1.24499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73178096     iterations=     7 aa     0.522758        0.762403        0.700688    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35345119     iterations=    12 aa     0.123088       -0.973771        -1.23807    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.35345119     iterations=    13 aa     0.811934       -0.443367        0.512886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26448299     iterations=     9 aa      2.16026        0.733956       -0.468374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93488909     iterations=    22 aa     -1.71331        -1.29000       -0.335558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45328907     iterations=    13 aa     -1.79817       -0.506395        0.550295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57410681     iterations=    13 aa      2.02350        -1.31109        0.862166    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35345119     iterations=    17 aa      1.05520        0.369969         2.03987    
guidesymopt> BEST orientation guidesym value     -21.35345119     for aa      1.055199656        0.3699689115         2.039874346     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0487435     RMS=    0.7480410862E-02
guidesymcheck> mean and sd:         0.4350053327        0.3616709953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.7231903268        1.7231903268       -3.8557644198
guidesymcheck> mean and sd:         0.4497299075        0.4331998193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.5943478624        4.3175381891       -3.8557644198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10125 E=    -120.133075702105     steps=  162 RMS= 0.70743E-02 Markov E=    -120.048743464448     t=      618.9
guidesymopt> initial guidesym value for identity orientation=    -20.14348291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94797055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50718500     iterations=    15 aa     0.627356        -1.61360        -1.69161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66496239     iterations=    17 aa      2.34443         1.08578         1.41046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48239523     iterations=    12 aa     -1.05956        0.174791        -1.19808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66496239     iterations=    22 aa    -0.511989        0.881237       -0.203960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46790794     iterations=     9 aa      1.31228       -0.759679         1.15789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13903365     iterations=     8 aa    -0.703536E-01    -1.76927         2.17336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66496239     iterations=    10 aa    -0.955880E-01     1.06173       -0.996714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50718500     iterations=    28 aa      1.44443       -0.256231       -0.840724E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27689856     iterations=     9 aa     -1.93614         2.34716       -0.503621    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98284390     iterations=     6 aa    -0.468739E-01   -0.995037         1.29567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45830011     iterations=    11 aa     -1.60445        0.588307         1.41368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66496239     iterations=    19 aa      1.39414        0.829639        -2.89494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50718500     iterations=    20 aa     0.534414         2.37673        -2.18387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64411793     iterations=     9 aa     -2.15705       -0.623761       -0.729571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50718500     iterations=    11 aa     -1.13528        -1.59087         1.54835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48239523     iterations=    11 aa     0.167740         2.37187         1.10104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64411793     iterations=    11 aa     -2.21347       -0.486194       -0.798711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64411793     iterations=    13 aa     -2.29321       -0.244703       -0.911738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30862247     iterations=     9 aa    -0.103349       -0.118506        0.692932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37273827     iterations=     9 aa    -0.576728        0.278296        -2.16601    
guidesymopt> BEST orientation guidesym value     -20.98284390     for aa    -0.4687387990E-01   -0.9950372025         1.295674582     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1330757     RMS=    0.7074263403E-02
guidesymcheck> mean and sd:         0.4312015083        0.3521475474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7006304795        1.7006304795       -3.4420741327
guidesymcheck> mean and sd:         0.4317397894        0.3744332174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4642017496        4.1648322291       -3.4420741327
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10126 E=    -119.202654677722     steps=  112 RMS= 0.69290E-02 Markov E=    -120.133075702105     t=      619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10127 E=    -118.991326029231     steps=  144 RMS= 0.72129E-02 Markov E=    -120.133075702105     t=      619.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10128 E=    -120.162729978547     steps=   99 RMS= 0.70241E-02 Markov E=    -120.133075702105     t=      619.2
guidesymopt> initial guidesym value for identity orientation=    -20.31793426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03038131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51812487     iterations=    12 aa      1.26506        -1.29615        0.761915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64455684     iterations=    11 aa     -1.37785         1.66871        0.529245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68583364     iterations=     6 aa      1.35214        0.872398         1.04266    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29191113     iterations=    14 aa     -1.10687        0.149173        -1.87003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99361508     iterations=    11 aa     -1.06217       -0.692963         2.54510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55305445     iterations=    10 aa    -0.123109        -1.37229       -0.140013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86418782     iterations=    12 aa     0.979482        0.529965E-01    -1.03508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86418782     iterations=     9 aa      1.65274        -2.27980         1.41858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74220805     iterations=     9 aa    -0.415895         1.22869         1.26155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41451316     iterations=     6 aa     -1.72931        0.518248        -1.62176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62213336     iterations=     9 aa     -2.32714         1.10160        0.398025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63641090     iterations=    16 aa    -0.477096         1.66922        -1.60375    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29191113     iterations=     7 aa      2.42734       -0.537746        -1.13477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99361508     iterations=    12 aa    -0.492616        0.774753       -0.330587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51812487     iterations=    21 aa      2.24798        0.170288         1.85971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72572216     iterations=     8 aa    -0.394989       -0.915358         1.35373    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29191113     iterations=    12 aa      1.61583         1.49704       -0.159707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45206136     iterations=    10 aa     0.155682E-01    -1.56523       -0.420193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55304573     iterations=     8 aa     0.319354        -2.97852        0.527514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54607674     iterations=    10 aa     -1.70977         2.50340        -1.01857    
guidesymopt> BEST orientation guidesym value     -21.29191113     for aa     -1.106868507        0.1491734782        -1.870027748     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1627300     RMS=    0.7024146152E-02
guidesymcheck> mean and sd:         0.4186571852        0.4026031965 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.7443769133        1.7443769133       -3.4910744644
      15        1.8757356331        1.8757356331       -3.4543376442
guidesymcheck> suggest replacing atom       15 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10129 E=     -119.1212417408 steps=   55 RMS= 0.59233E-02                               t=      619.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10130 E=     -119.5365039204 steps=   97 RMS= 0.56575E-02                               t=      619.3
guidesymcheck> mean and sd:         0.4150472978        0.3767320076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6387384054        3.5144740385       -3.0299410105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10131 E=    -119.761128434658     steps=   69 RMS= 0.77206E-02 Markov E=    -120.162729978547     t=      619.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10132 E=    -119.555086347095     steps=   83 RMS= 0.57242E-02 Markov E=    -120.162729978547     t=      619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10133 E=    -120.170245684279     steps=   85 RMS= 0.59475E-02 Markov E=    -120.162729978547     t=      619.4
guidesymopt> initial guidesym value for identity orientation=    -20.30767099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02611837    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84324919     iterations=    14 aa    -0.947836         1.33242         2.86866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57731992     iterations=     7 aa     -1.85059        0.997294         1.49539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00857932     iterations=    12 aa      2.43917        0.534889         1.10296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57731992     iterations=    12 aa      1.01587        -1.06675         1.32136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66808235     iterations=    11 aa     -1.26818        -1.51279       -0.409299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55081474     iterations=     8 aa     0.621098         2.37665        0.571027E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28120462     iterations=    12 aa      2.42115       -0.297900        -1.05096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54793535     iterations=    12 aa    -0.998270         1.53134       -0.495516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41622694     iterations=    11 aa      1.53369         1.48965         2.12725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52498980     iterations=     7 aa    -0.220923        0.953730E-01    -2.90071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00857932     iterations=    10 aa    -0.338762        0.874821       -0.599703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68879732     iterations=     7 aa      1.01844        -1.43524        -1.03058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54793535     iterations=    11 aa    -0.179824         1.95777        -1.15609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10772000     iterations=    10 aa     -2.08338        0.632996        0.728883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02611837     iterations=     7 aa     -1.31629         1.78986       -0.139329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68879732     iterations=    11 aa    -0.991914         1.22139       -0.995919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68885145     iterations=     8 aa    -0.945354       -0.128428E-01   -0.782043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63755203     iterations=     9 aa     0.637710E-01    -1.11391        -2.98694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74275105     iterations=     7 aa     0.677812       -0.812465        -2.32046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57731992     iterations=    16 aa     -1.94354        0.896604         1.56661    
guidesymopt> BEST orientation guidesym value     -21.28120462     for aa      2.421148926       -0.2979004930        -1.050956602     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1702457     RMS=    0.5947535375E-02
guidesymcheck> mean and sd:         0.4158800374        0.3751948619 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.5622280742        1.5622280742       -3.3965230570
      15        1.5888989645        1.5888989645       -3.4711342668
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10134 E=     -119.1244431739 steps=   60 RMS= 0.69944E-02                               t=      619.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10135 E=     -120.0680273085 steps=   83 RMS= 0.78262E-02                               t=      619.5
guidesymcheck> mean and sd:         0.4185218032        0.4044835777 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.8242605797        1.8634445689       -3.2200688661
      15        1.8773690051        3.4662679697       -3.2280606674
guidesymcheck> suggest replacing atom       15 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10136 E=     -119.1180437072 steps=   87 RMS= 0.57718E-02                               t=      619.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10137 E=     -119.5363694363 steps=   89 RMS= 0.59095E-02                               t=      619.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10138 E=    -119.110543156240     steps=  123 RMS= 0.60280E-02 Markov E=    -120.170245684279     t=      619.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10139 E=    -120.277785635262     steps=  206 RMS= 0.53128E-02 Markov E=    -120.170245684279     t=      619.8
guidesymopt> initial guidesym value for identity orientation=    -20.31249400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04171765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46851214     iterations=    14 aa     0.576620       -0.774501         1.32425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99289095     iterations=    10 aa     -1.32302        -1.24396         1.30634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51360052     iterations=    13 aa     0.851551        -1.01542        0.320019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84609953     iterations=    11 aa      1.16553         1.09953        -2.82274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84600280     iterations=    14 aa     -2.09905        0.852203        -1.08140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74891180     iterations=     8 aa      2.04849         1.75716         1.07656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59075887     iterations=     9 aa    -0.207129       -0.263846E-01    -1.63235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84609953     iterations=     9 aa     -1.16785       -0.613467         2.20061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84609953     iterations=    11 aa    -0.248879         1.05868        -1.06029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81288456     iterations=    20 aa      1.31916        0.884581         2.60566    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07867284     iterations=     7 aa      2.43013       -0.453409        -1.18685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84609953     iterations=    10 aa     0.719924        -2.03959       -0.562507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52886514     iterations=    13 aa    -0.546078         1.17312        0.336171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99289095     iterations=    17 aa     -1.25618         1.18689       -0.959069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84609953     iterations=    15 aa      2.05510         1.61053         1.46252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04171765     iterations=    11 aa     0.363548        0.845672         1.05711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84609953     iterations=    24 aa     -1.54779        -2.12728        -1.47892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51712929     iterations=     7 aa      1.57942       -0.932480         1.90143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04171765     iterations=    18 aa    -0.526734         1.10550         2.58876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66322244     iterations=    17 aa      1.05855        0.156672         1.55220    
guidesymopt> BEST orientation guidesym value     -21.07867284     for aa      2.430133061       -0.4534090451        -1.186854939     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2777856     RMS=    0.5312755581E-02
guidesymcheck> mean and sd:         0.4689208043        0.4230337398 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.8901574986        1.8901574986       -3.0157761866
      15        2.0018805908        2.0018805908       -3.3430529945
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10140 E=     -119.5417649091 steps=   67 RMS= 0.67427E-02                               t=      619.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10141 E=     -120.1909817252 steps=   49 RMS= 0.76930E-02                               t=      619.9
guidesymcheck> mean and sd:         0.4473574141        0.3679062011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6094751722        2.9281058079       -3.5012843927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10142 E=    -119.260646553333     steps=  113 RMS= 0.76232E-02 Markov E=    -120.277785635262     t=      620.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10143 E=    -120.334799014007     steps=   54 RMS= 0.66011E-02 Markov E=    -120.277785635262     t=      620.0
guidesymopt> initial guidesym value for identity orientation=    -20.31367546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03553519    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09719142     iterations=    11 aa     -1.09756       -0.442912       -0.774099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72137740     iterations=    10 aa    -0.498323        0.229648        0.116645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57756989     iterations=    14 aa    -0.333641         1.65983        0.596474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86000250     iterations=     7 aa      1.20145        -1.73341       -0.278266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86000250     iterations=     8 aa    -0.283696         1.06289        -1.04155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03553519     iterations=    13 aa      2.99414        -1.38609         1.35949    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45257861     iterations=     8 aa     0.702618         2.19333         1.47266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76523542     iterations=     9 aa    -0.389486        -1.18666        -2.21116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52319413     iterations=    11 aa      1.65410        0.307737         2.01996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52134221     iterations=     8 aa     -1.78709       -0.513250        -2.01469    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09719142     iterations=    12 aa    -0.500797E-01     2.13345        0.965505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63583972     iterations=    12 aa      2.55021       -0.763114        0.829183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52319413     iterations=     9 aa     -1.05625         1.46889        0.157578    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09719142     iterations=    11 aa    -0.256965        -1.17283        0.943456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58799376     iterations=     9 aa     0.886452       -0.169165         1.31489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67795972     iterations=    19 aa      2.42386        0.312856        0.404852    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12952296     iterations=    16 aa     -1.20027        0.307076        -2.13241    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12952296     iterations=    14 aa    -0.389261       -0.916937        0.430466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72733403     iterations=    11 aa      1.20805         2.06347        -1.35535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03553519     iterations=    14 aa     -1.37732        -1.81228        0.319923    
guidesymopt> BEST orientation guidesym value     -21.12952296     for aa    -0.3892606384       -0.9169368706        0.4304660062     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3347990     RMS=    0.6601100360E-02
guidesymcheck> mean and sd:         0.4548663248        0.3890589437 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4561514694        0.4209006359 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7826311205        2.0462615741       -3.0100450066
      15        2.2262889649        3.6593067950       -3.3390071472
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10144 E=     -119.5861136800 steps=   72 RMS= 0.59663E-02                               t=      620.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10145 E=     -120.1945921046 steps=   48 RMS= 0.77439E-02                               t=      620.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10146 E=    -118.536231849660     steps=  124 RMS= 0.53086E-02 Markov E=    -120.334799014007     t=      620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10147 E=    -118.215613799296     steps=  141 RMS= 0.59199E-02 Markov E=    -120.334799014007     t=      620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10148 E=    -119.731776746107     steps=   70 RMS= 0.66276E-02 Markov E=    -120.334799014007     t=      620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10149 E=    -120.334655632155     steps=   75 RMS= 0.73455E-02 Markov E=    -120.334799014007     t=      620.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10150 E=    -119.282218124142     steps=  150 RMS= 0.74195E-02 Markov E=    -120.334655632155     t=      620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10151 E=    -119.739015928529     steps=  108 RMS= 0.63737E-02 Markov E=    -120.334655632155     t=      620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10152 E=    -119.536710176406     steps=  202 RMS= 0.73482E-02 Markov E=    -120.334655632155     t=      620.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10153 E=    -118.897715406275     steps=  126 RMS= 0.60036E-02 Markov E=    -120.334655632155     t=      620.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10154 E=    -119.416588021019     steps=   79 RMS= 0.65358E-02 Markov E=    -120.334655632155     t=      620.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10155 E=    -120.335094075834     steps=   51 RMS= 0.62572E-02 Markov E=    -120.334655632155     t=      620.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10156 E=    -118.630992918217     steps=  104 RMS= 0.71853E-02 Markov E=    -120.335094075834     t=      620.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10157 E=    -120.334958818390     steps=   97 RMS= 0.65558E-02 Markov E=    -120.335094075834     t=      620.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10158 E=    -119.860898561346     steps=  152 RMS= 0.73666E-02 Markov E=    -120.334958818390     t=      621.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10159 E=    -119.295128396308     steps=  127 RMS= 0.74607E-02 Markov E=    -120.334958818390     t=      621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10160 E=    -120.024477403105     steps=  103 RMS= 0.70488E-02 Markov E=    -120.334958818390     t=      621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10161 E=    -120.341389668604     steps=   72 RMS= 0.65313E-02 Markov E=    -120.334958818390     t=      621.2
guidesymopt> initial guidesym value for identity orientation=    -20.31617231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77829777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50179893     iterations=    12 aa     0.191230        -1.69746        -2.40981    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89274720     iterations=    13 aa      1.06539        0.140513         1.42380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37179428     iterations=     8 aa    -0.352102         1.84896        0.269075E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50179893     iterations=    16 aa     0.658995         1.32893         1.88975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53314153     iterations=     9 aa    -0.271377         1.70231        0.532660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78270269     iterations=    10 aa    -0.834082        0.615475        0.138895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59403886     iterations=     7 aa     0.876683         1.17886        -1.54530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38871156     iterations=    12 aa     0.862660         2.02838         1.36664    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90938766     iterations=    11 aa      1.44995       -0.366876       -0.195484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53314153     iterations=     9 aa     0.745166        -1.36073         1.13281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58392734     iterations=    22 aa     0.472559        -2.87570        0.535660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48909770     iterations=    12 aa     -2.18417       -0.926915        -1.54207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62681300     iterations=    14 aa     -1.08605       -0.311868         2.40713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49573324     iterations=    12 aa     -1.37605        0.576871         2.64023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52107642     iterations=     6 aa     -2.37143       -0.146020         2.10996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49573324     iterations=    12 aa    -0.789358        -1.96220       -0.572848E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81543268     iterations=    10 aa     0.943641        -1.23772        -2.56099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67003300     iterations=    13 aa     -2.96304        -1.55646       -0.786511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45170207     iterations=    13 aa     -2.23176        0.982429        -1.66739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67003300     iterations=     9 aa    -0.535716        0.137830        0.500718    
guidesymopt> BEST orientation guidesym value     -20.90938766     for aa      1.449949160       -0.3668764014       -0.1954836055     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3413897     RMS=    0.6531300503E-02
guidesymcheck> mean and sd:         0.4803004327        0.4196623288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2999451216        2.2999451216       -3.4603418630
guidesymcheck> mean and sd:         0.4689468476        0.3896083954 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6761823358        1.9994866191       -3.2287292934
      35        2.0594890984        4.3594342199       -3.4603418630
guidesymcheck> suggest replacing atom       35 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10162 E=     -119.3298951729 steps=   86 RMS= 0.47278E-02                               t=      621.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10163 E=     -119.6722993547 steps=   65 RMS= 0.79084E-02                               t=      621.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10164 E=    -119.438581391511     steps=  105 RMS= 0.60957E-02 Markov E=    -120.341389668604     t=      621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10165 E=    -118.870647705392     steps=   86 RMS= 0.70158E-02 Markov E=    -120.341389668604     t=      621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10166 E=    -119.897293360182     steps=   97 RMS= 0.73826E-02 Markov E=    -120.341389668604     t=      621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10167 E=    -119.678044944966     steps=   88 RMS= 0.54883E-02 Markov E=    -120.341389668604     t=      621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10168 E=    -120.102593366258     steps=   83 RMS= 0.66133E-02 Markov E=    -120.341389668604     t=      621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10169 E=    -120.280780189517     steps=   71 RMS= 0.72535E-02 Markov E=    -120.341389668604     t=      621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10170 E=    -119.815178938760     steps=  133 RMS= 0.62257E-02 Markov E=    -120.341389668604     t=      621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10171 E=    -120.167242706698     steps=   92 RMS= 0.69632E-02 Markov E=    -120.341389668604     t=      621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10172 E=    -120.055954360627     steps=   69 RMS= 0.60451E-02 Markov E=    -120.341389668604     t=      621.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10173 E=    -118.377322541548     steps=  120 RMS= 0.69658E-02 Markov E=    -120.341389668604     t=      621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10174 E=    -118.483337667317     steps=   87 RMS= 0.74418E-02 Markov E=    -120.341389668604     t=      621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10175 E=    -120.053915740893     steps=  106 RMS= 0.76377E-02 Markov E=    -120.341389668604     t=      622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10176 E=    -120.259090313768     steps=  141 RMS= 0.70895E-02 Markov E=    -120.341389668604     t=      622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10177 E=    -119.321617156833     steps=  161 RMS= 0.66075E-02 Markov E=    -120.341389668604     t=      622.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10178 E=    -119.725329765881     steps=   73 RMS= 0.69524E-02 Markov E=    -120.341389668604     t=      622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10179 E=    -120.136787799010     steps=   73 RMS= 0.47099E-02 Markov E=    -120.341389668604     t=      622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10180 E=    -119.868227118993     steps=   71 RMS= 0.56799E-02 Markov E=    -120.341389668604     t=      622.3
guidesymopt> initial guidesym value for identity orientation=    -20.22256793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80803728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76751649     iterations=    20 aa     -1.56774        -1.47979        0.182264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76751649     iterations=    19 aa     0.329331        -2.41964         1.18060    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96495853     iterations=    22 aa    -0.928691         1.57601        -1.34903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46528136     iterations=    22 aa     -2.08291        0.756001       -0.223976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45814551     iterations=    10 aa     0.482748       -0.563878       -0.848922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41768671     iterations=    13 aa      2.54438       -0.626705        0.137004    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98981863     iterations=    15 aa    -0.900804        0.391537        0.418159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59161197     iterations=    17 aa     -1.87799       -0.395710         2.43784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44865875     iterations=     8 aa     -2.88071        0.550503       -0.430582E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25290641     iterations=     8 aa     -1.95164         1.83216        0.215276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76751649     iterations=     7 aa      1.02112       -0.753767        -2.21653    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98981863     iterations=    15 aa    -0.325706        0.980929        -1.12205    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07953280     iterations=    10 aa     0.530143        -1.11890         2.13766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61877770     iterations=    13 aa      1.42648        -1.15377         1.07947    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07953280     iterations=    10 aa      2.21739        0.396587       -0.731051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43418973     iterations=    13 aa    -0.346826        -2.43763         1.70536    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07953280     iterations=     9 aa    -0.486269       -0.867367        0.429509    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07953280     iterations=    11 aa     -1.09853         2.24672         1.25212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36972635     iterations=    15 aa     0.802292        0.492280        -1.70145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96495853     iterations=    12 aa      1.46071       -0.373403       -0.191809    
guidesymopt> BEST orientation guidesym value     -21.07953280     for aa     0.5301428581        -1.118897299         2.137659828     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8682271     RMS=    0.5679921215E-02
guidesymcheck> mean and sd:         0.4473374364        0.3451641728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5729499939        1.5729499939       -3.6097172055
guidesymcheck> mean and sd:         0.4267255294        0.3422095020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0895653120        2.6447283348       -3.3910809206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10181 E=    -120.286646388449     steps=  156 RMS= 0.61250E-02 Markov E=    -119.868227118993     t=      622.4
guidesymopt> initial guidesym value for identity orientation=    -20.15145318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35653304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93853456     iterations=    10 aa    -0.205401       -0.981359         1.09761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68288890     iterations=     9 aa      1.24358        0.300659         1.96995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35871762     iterations=     7 aa     0.561450         1.79489        -1.21087    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02267824     iterations=     9 aa    -0.242898        -2.34237        0.887022    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22864252     iterations=    20 aa    -0.791364        0.576054        0.113126    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22864252     iterations=    14 aa     0.526203         1.17653        -2.33358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26798862     iterations=    17 aa     -1.36421        -1.28920        0.685024    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22864252     iterations=    15 aa      2.20378       -0.338480        0.608493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26214541     iterations=     6 aa     -2.04495        -2.22121       -0.546525    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22864252     iterations=    11 aa     -1.08007       -0.587696         2.14390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02267824     iterations=    19 aa     -1.87387        -1.14980       -0.991198E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29152101     iterations=     8 aa      1.42911         2.52075       -0.539981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48885261     iterations=     7 aa      1.43643        0.676388         1.47843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36923954     iterations=    10 aa      1.90729       -0.914021         1.76836    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31922866     iterations=    12 aa     -1.72345        0.456240        -1.32136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68288890     iterations=    12 aa      1.25603        0.492958         2.19952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02267824     iterations=    10 aa      1.11450        -2.39826         1.32347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93853456     iterations=    13 aa     -1.54330         2.18771         1.35709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23846200     iterations=     9 aa     0.894029         3.02516        0.792282    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22864252     iterations=     9 aa      2.16268       -0.476519        0.537927    
guidesymopt> BEST orientation guidesym value     -21.22864252     for aa      2.162678918       -0.4765194993        0.5379268795     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2866464     RMS=    0.6124977112E-02
guidesymcheck> mean and sd:         0.4093150973        0.3539744631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.1258436316        2.1258436316       -3.6703267928
guidesymcheck> mean and sd:         0.3795950490        0.3112721351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8364397077        2.0641038543       -3.5265846271
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10182 E=    -120.553201728836     steps=   57 RMS= 0.75417E-02 Markov E=    -120.286646388449     t=      622.4
guidesymopt> initial guidesym value for identity orientation=    -20.07093338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76008706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32079940     iterations=    16 aa      1.73302        -1.69330        0.396284    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76008706     iterations=     9 aa     0.791139E-01    -1.29414         1.56130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25307535     iterations=    13 aa      2.70721        0.105667        -1.47672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27517707     iterations=    21 aa    -0.543542         1.17160        0.950681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89813193     iterations=    13 aa     0.131497         2.33899        0.741000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76008706     iterations=    10 aa     -1.22854       -0.758862E-01    -1.19644    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49558241     iterations=    11 aa    -0.598965        0.799978       -0.404346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30168224     iterations=    13 aa      2.00293        -1.67546       -0.190580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25307535     iterations=    12 aa     -1.66380         1.59081        0.925145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05511423     iterations=     6 aa      1.76443         2.37670       -0.665490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38541389     iterations=     9 aa      1.49907       -0.670395        0.985130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39529844     iterations=     8 aa      1.59321       -0.680769         1.74984    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.49558241     iterations=    21 aa     0.399764E-01    -2.31658       -0.938478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57441606     iterations=    16 aa     0.953147        -1.27345        -1.32363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73947692     iterations=    11 aa    -0.184948E-01    0.919548         1.28929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39752821     iterations=     8 aa      1.33544        -2.62336        0.644329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27517707     iterations=    17 aa      1.73922       -0.478723E-01    -2.44211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87475445     iterations=     7 aa      1.04570       -0.389838        -1.74541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30460565     iterations=    11 aa     -2.50380       -0.163567       -0.532619E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53885899     iterations=     9 aa     -1.75257       -0.521704         1.08836    
guidesymopt> BEST orientation guidesym value     -21.49558241     for aa     0.3997636637E-01    -2.316577899       -0.9384781330     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5532017     RMS=    0.7541715312E-02
guidesymcheck> mean and sd:         0.3946725480        0.3824086453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0280334007        2.0280334007       -3.7336583797
guidesymcheck> mean and sd:         0.3705903927        0.3222503002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3651428958        2.7302857916       -3.5365637522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10183 E=    -119.645935600474     steps=  110 RMS= 0.77547E-02 Markov E=    -120.553201728836     t=      622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10184 E=    -120.118078442173     steps=   78 RMS= 0.55270E-02 Markov E=    -120.553201728836     t=      622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10185 E=    -120.247021966496     steps=   68 RMS= 0.48858E-02 Markov E=    -120.553201728836     t=      622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10186 E=    -120.093258119939     steps=  171 RMS= 0.77819E-02 Markov E=    -120.553201728836     t=      622.7
guidesymopt> initial guidesym value for identity orientation=    -19.91307829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36622136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26754545     iterations=    16 aa    -0.700054         1.18052        -1.78809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33828007     iterations=    10 aa    -0.213769       -0.672254         2.40269    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25491514     iterations=    19 aa      2.29186        0.788581         1.13073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21197649     iterations=     9 aa     0.320740E-01   -0.414587        -1.98890    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25491514     iterations=    16 aa      1.73107        -1.29236        0.988681E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36590155     iterations=    12 aa      1.23072        -1.09293         1.24439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41656261     iterations=    15 aa     0.909196        0.412435E-01    -1.70267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23493847     iterations=     9 aa      1.26909        -1.31939        -1.50772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21197649     iterations=     7 aa    -0.149028       -0.469475        -2.74350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29816256     iterations=    13 aa      1.15052        0.131995        -1.74080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43045786     iterations=    11 aa     0.817150        -2.56111        0.741574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48534177     iterations=     9 aa     0.911651        0.244921       -0.460618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25732592     iterations=     8 aa     0.285135        -1.26598        -2.93045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35982003     iterations=    14 aa      2.44519        0.630803         1.89952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56869406     iterations=     7 aa    -0.780369       -0.893008        0.492386E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34937679     iterations=    12 aa    -0.422497         1.16681        0.445981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48534177     iterations=    13 aa     0.284422        0.989829         1.43455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56869406     iterations=    10 aa    -0.526338        -1.07692        0.468257    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25491514     iterations=    21 aa    -0.902246        0.421670        0.531490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36590155     iterations=    15 aa      2.21276        0.264624        -2.08849    
guidesymopt> BEST orientation guidesym value     -21.25491514     for aa      1.731071961        -1.292357012        0.9886811835E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0932581     RMS=    0.7781869194E-02
guidesymcheck> mean and sd:         0.3884490924        0.3119514727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7578979774        1.7578979774       -3.8249546695
guidesymcheck> mean and sd:         0.4007783798        0.3404414580 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6397499932        2.3429529450       -3.6156609676
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10187 E=    -119.949506807178     steps=   72 RMS= 0.52944E-02 Markov E=    -120.093258119939     t=      622.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10188 E=    -119.741935321519     steps=   87 RMS= 0.70694E-02 Markov E=    -120.093258119939     t=      622.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10189 E=    -119.757700473515     steps=   66 RMS= 0.59245E-02 Markov E=    -120.093258119939     t=      622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10190 E=    -118.830925755767     steps=  102 RMS= 0.65908E-02 Markov E=    -120.093258119939     t=      622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10191 E=    -120.038409275205     steps=   74 RMS= 0.77556E-02 Markov E=    -120.093258119939     t=      623.0
guidesymopt> initial guidesym value for identity orientation=    -19.73521381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85191857    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85191857     iterations=    15 aa     -2.18657        0.386638        0.713018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18417434     iterations=     8 aa     0.532869         1.16427        -2.29175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85191857     iterations=    34 aa     -1.05345        -3.02465         1.58654    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18417434     iterations=     9 aa     -2.01670        -1.98568        -1.50978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88276262     iterations=    12 aa      1.24439        -1.01361        0.408960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85191857     iterations=    23 aa     -2.10603        0.608917        0.595191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23388749     iterations=    16 aa     -2.47967        0.888950        -1.69427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11785787     iterations=     8 aa     -1.02225         1.53978        -1.82260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41365053     iterations=    17 aa    -0.645526        -2.41416        0.289697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19302156     iterations=    14 aa      1.00608        -1.25716        0.995519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19302156     iterations=    10 aa    -0.368640         1.58331        0.284306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41365053     iterations=    12 aa     -1.36330        -2.06676        0.171816E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23388749     iterations=    11 aa     -2.32965       -0.126643        -1.37785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27982444     iterations=    14 aa      1.26112        0.836763         1.08044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45512024     iterations=     7 aa     -1.35129        0.469518        -1.91252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27982444     iterations=    11 aa     -1.23410         1.38931        -1.11182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33019413     iterations=    11 aa    -0.298164       -0.413093         1.22008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41365053     iterations=    28 aa     0.759610        0.516998E-01    -1.72446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41365053     iterations=    22 aa    -0.143961        0.725535         1.53328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27982444     iterations=    10 aa     -1.51812        0.908229       -0.680455    
guidesymopt> BEST orientation guidesym value     -21.18417434     for aa     0.5328694200         1.164270296        -2.291751846     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0384093     RMS=    0.7755608363E-02
guidesymcheck> mean and sd:         0.3773327467        0.3112498278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3499445889        1.3499445889       -3.7771354709
guidesymcheck> mean and sd:         0.3813977251        0.3393376136 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.4552981587        2.8052427476       -3.7771354709
      15        1.7811324301        2.4029878633       -3.5299193512
guidesymcheck> suggest replacing atom       15 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10192 E=     -119.3400459264 steps=   98 RMS= 0.71487E-02                               t=      623.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10193 E=     -119.4416311151 steps=   96 RMS= 0.69112E-02                               t=      623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10194 E=    -119.337420778262     steps=  159 RMS= 0.62182E-02 Markov E=    -120.038409275205     t=      623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10195 E=    -119.125125376617     steps=  189 RMS= 0.60637E-02 Markov E=    -120.038409275205     t=      623.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10196 E=    -120.043024517565     steps=  115 RMS= 0.70709E-02 Markov E=    -120.038409275205     t=      623.4
guidesymopt> initial guidesym value for identity orientation=    -19.72593196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28734313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83874280     iterations=    11 aa     0.696688         1.74254         1.38783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99721236     iterations=     8 aa     -1.00383        -1.48706         2.16132    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03561911     iterations=    32 aa     0.435007       -0.967442         3.58159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86163680     iterations=    12 aa     -1.26710         1.69921         2.32458    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28734313     iterations=    13 aa     0.780220       -0.989699         2.72044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94776676     iterations=    14 aa      2.40332       -0.447053E-01    -2.24417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84387038     iterations=     8 aa      2.96214        0.912368       -0.983710E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69217339     iterations=    10 aa     0.924789         1.98498       -0.432592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94776676     iterations=    12 aa     0.540258         1.58270       -0.637147    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17576106     iterations=    15 aa     -1.06690       -0.469929         2.02788    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94218026     iterations=     9 aa    -0.176207        -1.31265         2.15340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69668415     iterations=    19 aa     0.227460        -1.02319        -1.03991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28265342     iterations=    26 aa     -2.51993       -0.216347       -0.440262    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17576106     iterations=    11 aa     -1.04704       -0.656395         2.27908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17576106     iterations=     9 aa     -1.18454        -2.33537        -1.31615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84387038     iterations=    11 aa    -0.529207E-01   -0.575658E-01   -0.945977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28774731     iterations=    19 aa     0.734014       -0.170059E-01    -1.67708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93613860     iterations=     8 aa    -0.504325        -1.98868       -0.458280E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28265342     iterations=    15 aa     -1.44627        -2.03591        0.289863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69668415     iterations=    12 aa     -1.10103         1.85834       -0.294931    
guidesymopt> BEST orientation guidesym value     -21.17576106     for aa     -1.066904845       -0.4699287578         2.027881592     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0430245     RMS=    0.7070946369E-02
guidesymcheck> mean and sd:         0.3364643735        0.2729175351 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3613011796        0.4179011144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.9508414732        3.6775936747       -3.8215061757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10197 E=    -119.556709486913     steps=  122 RMS= 0.74089E-02 Markov E=    -120.043024517565     t=      623.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10198 E=    -119.695788543985     steps=   70 RMS= 0.79796E-02 Markov E=    -120.043024517565     t=      623.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10199 E=    -119.372234833006     steps=   80 RMS= 0.77586E-02 Markov E=    -120.043024517565     t=      623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10200 E=    -119.345657006442     steps=   95 RMS= 0.74014E-02 Markov E=    -120.043024517565     t=      623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10201 E=    -120.426495764063     steps=  160 RMS= 0.57985E-02 Markov E=    -120.043024517565     t=      623.8
guidesymopt> initial guidesym value for identity orientation=    -19.48020116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33037057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58382680     iterations=    12 aa      1.18022       -0.899739        0.468681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73448768     iterations=    19 aa     -1.51639        0.476967         2.96051    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76363056     iterations=     8 aa     -1.77374        -1.09082        -1.75859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.54992661     iterations=     8 aa      1.25292        -1.71939        0.999924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87315390     iterations=    15 aa     -1.03909       -0.105585        -1.77925    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.33037057     iterations=    13 aa     -3.00784        -1.27626        -1.47720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52546660     iterations=    10 aa     0.526865        -1.39710        0.774111    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33037057     iterations=    11 aa     -1.94711        -2.09489        -1.46977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.53293609     iterations=     9 aa     -2.73811         1.57117       -0.624169    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33037057     iterations=     9 aa      1.95919       -0.996995        0.222185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52546660     iterations=    14 aa     -1.32106       -0.910980        -1.36935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32394748     iterations=    11 aa     -1.74191         1.21189        0.311413    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.33037057     iterations=    11 aa     0.471380         1.15750        -2.32877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67641530     iterations=     9 aa     -1.25866        -1.18093         1.24737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65468079     iterations=    22 aa      1.77523        -1.76553        -1.76633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67641530     iterations=     7 aa     -1.25779         1.10324        -1.02122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65468079     iterations=    10 aa     -1.21354       -0.360069       -0.750392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65468079     iterations=    12 aa     0.493268        -1.44182         1.99222    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.33037057     iterations=    11 aa    -0.974823        0.170010        0.912345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72366241     iterations=     6 aa    -0.979815       -0.114167        -1.38026    
guidesymopt> BEST orientation guidesym value     -20.33037057     for aa    -0.9748226858        0.1700096251        0.9123445223     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4264958     RMS=    0.5798500094E-02
guidesymcheck> mean and sd:         0.4748643737        0.3383006364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5135213876        1.5135213876       -3.2253380577
guidesymcheck> mean and sd:         0.4936916516        0.3578448028 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10202 E=    -119.017887484395     steps=  156 RMS= 0.71442E-02 Markov E=    -120.426495764063     t=      623.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10203 E=    -120.422138011521     steps=   77 RMS= 0.78764E-02 Markov E=    -120.426495764063     t=      623.9
guidesymopt> initial guidesym value for identity orientation=    -19.49738198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02998148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44566865     iterations=    14 aa      1.14000       -0.440749E-01     1.60326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02683882     iterations=     9 aa    -0.695459       -0.592326       -0.178301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35853955     iterations=    11 aa      1.05161         2.97756         1.45778    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44566865     iterations=     9 aa     -2.06870        0.772386        0.654282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76010649     iterations=     7 aa      1.53547         1.14824       -0.536949E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97578699     iterations=     7 aa     0.676006E-01    0.677593         1.36340    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44566865     iterations=     9 aa     -2.37490       -0.875449         1.33586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69244187     iterations=     9 aa      2.38871         2.43393       -0.239776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85992421     iterations=    10 aa     0.384076        0.999056         1.05251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97578699     iterations=     6 aa     -2.58281       -0.278111       -0.514804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97578699     iterations=     6 aa     -2.44768       -0.740127       -0.376353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96363562     iterations=     8 aa      2.14001        0.345370       -0.465159    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.44566865     iterations=     9 aa    -0.593121E-01     2.22180       -0.711150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97578699     iterations=     9 aa    -0.900889        -2.38833        0.356600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97578699     iterations=    10 aa     0.696582       -0.235734E-01    -1.53962    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44566865     iterations=    15 aa     0.995616         2.19286        -1.16590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74575722     iterations=     9 aa      1.29458        -2.75182       -0.210038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.50485424     iterations=    12 aa     0.214988        -1.86826         1.55585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35853955     iterations=     9 aa     -1.15565        -2.35009        -1.25808    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.44566865     iterations=    17 aa     -2.38745       -0.694606         1.28138    
guidesymopt> BEST orientation guidesym value     -20.44566865     for aa     -2.374899403       -0.8754489866         1.335863045     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4221380     RMS=    0.7876392486E-02
guidesymcheck> mean and sd:         0.4265790791        0.3384295635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4263347810        0.3295721711 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.4279930363        1.5582161161       -3.5523158628
      28        1.4911659276        2.9252573072       -3.3306740985
guidesymcheck> suggest replacing atom       28 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10204 E=     -119.7254650570 steps=   84 RMS= 0.62171E-02                               t=      624.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10205 E=     -119.6943896900 steps=   78 RMS= 0.67423E-02                               t=      624.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10206 E=    -119.313854003365     steps=   89 RMS= 0.78494E-02 Markov E=    -120.422138011521     t=      624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10207 E=    -120.452406231911     steps=   96 RMS= 0.70662E-02 Markov E=    -120.422138011521     t=      624.1
guidesymopt> initial guidesym value for identity orientation=    -19.59443078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09051652    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09051652     iterations=    17 aa      2.12978        0.795744       -0.559602    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31921171     iterations=    10 aa      2.33394        0.507579E-01    0.868147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75007976     iterations=     6 aa     -1.33462        0.327567         1.69473    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31921171     iterations=    11 aa    -0.846241        0.467253        0.507755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90344553     iterations=    14 aa     -2.56949         1.15505       -0.813464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68182130     iterations=    10 aa     -1.16803        -1.91140        -2.13145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98309225     iterations=     7 aa      2.11101        -1.27871        -1.24514    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64062985     iterations=    10 aa     0.862818       -0.548662        0.598682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94009626     iterations=    17 aa     0.850468        -2.31828         1.04179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07022048     iterations=    11 aa      1.61664         1.34588       -0.264997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09051652     iterations=    13 aa    -0.674916       -0.639212       -0.210905    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70487983     iterations=    14 aa      1.71368         1.87679        0.588261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81488604     iterations=     8 aa    -0.939646         1.12967        -1.11785    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64062985     iterations=    11 aa     0.372001         2.27055       -0.941294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80845060     iterations=     6 aa    -0.936723         1.51745        -1.41632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68182130     iterations=     9 aa     -1.61918       -0.550235         1.42025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81488604     iterations=    16 aa     0.311848        -2.11829        -1.65307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81488604     iterations=     5 aa     -1.16678        -1.03552         1.52016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77679806     iterations=    12 aa     -1.77834        0.488407       -0.670420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31921171     iterations=     9 aa      1.89611        -1.11602        0.279384    
guidesymopt> BEST orientation guidesym value     -20.64062985     for aa     0.3720005923         2.270554915       -0.9412939187     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4524062     RMS=    0.7066190779E-02
guidesymcheck> mean and sd:         0.4389678319        0.3720515974 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4329733925        0.3734203918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5761694462        1.8444182119       -3.2277718888
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10208 E=    -120.193201243669     steps=   75 RMS= 0.75950E-02 Markov E=    -120.452406231911     t=      624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10209 E=    -120.131361960444     steps=   69 RMS= 0.75972E-02 Markov E=    -120.452406231911     t=      624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10210 E=    -119.430026168270     steps=   78 RMS= 0.67173E-02 Markov E=    -120.452406231911     t=      624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10211 E=    -119.997607966011     steps=   89 RMS= 0.53589E-02 Markov E=    -120.452406231911     t=      624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10212 E=    -120.100612998443     steps=  122 RMS= 0.76372E-02 Markov E=    -120.452406231911     t=      624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10213 E=    -119.012305372377     steps=   71 RMS= 0.67656E-02 Markov E=    -120.452406231911     t=      624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10214 E=    -120.454295099651     steps=   56 RMS= 0.40823E-02 Markov E=    -120.452406231911     t=      624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10215 E=    -120.453690561800     steps=   88 RMS= 0.79970E-02 Markov E=    -120.454295099651     t=      624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10216 E=    -120.151854420633     steps=  107 RMS= 0.79701E-02 Markov E=    -120.453690561800     t=      624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10217 E=    -120.015431422750     steps=   89 RMS= 0.46878E-02 Markov E=    -120.453690561800     t=      624.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10218 E=    -119.693465613845     steps=  105 RMS= 0.55150E-02 Markov E=    -120.453690561800     t=      624.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10219 E=    -119.740676135726     steps=  175 RMS= 0.75177E-02 Markov E=    -120.453690561800     t=      624.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10220 E=    -120.477846225545     steps=  107 RMS= 0.77931E-02 Markov E=    -120.453690561800     t=      624.9
guidesymopt> initial guidesym value for identity orientation=    -19.61619649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00738008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.48985839     iterations=     6 aa    -0.936107        -1.31708       -0.558450E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00738008     iterations=    27 aa     -2.19159        0.464972        0.204052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81615278     iterations=    12 aa     -1.40926        -1.18277        0.708805    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28455795     iterations=    16 aa      1.42254        0.875379        -3.09913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88661061     iterations=     8 aa     -2.58686         1.01104       -0.773194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.49397548     iterations=    12 aa      1.35022        -1.63214        -2.21345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86267918     iterations=     8 aa    -0.135618       -0.153827         2.12229    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59615188     iterations=    12 aa      1.06348       -0.156326         1.34301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87581272     iterations=     9 aa     0.429003        -2.36017        0.897497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76414623     iterations=    13 aa      1.78181        0.770571       -0.402017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73767684     iterations=    12 aa    -0.937779         1.53673       -0.682555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86267918     iterations=     9 aa    -0.123938        0.128724        -1.17396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69510286     iterations=    11 aa    -0.789823         1.11778        0.624623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88661061     iterations=    11 aa     -2.59387       -0.325995       -0.471120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87581272     iterations=    13 aa     -2.28386       -0.474641       -0.721556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88661061     iterations=    18 aa    -0.888459E-01    0.692576         1.83792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63938454     iterations=    15 aa      1.85005        0.452006         2.04090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75050025     iterations=    18 aa    -0.718331E-02   -0.315147        -2.18803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68448510     iterations=    13 aa      1.43801         1.36400         1.32448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80029235     iterations=    14 aa     -1.57885       -0.257586E-01    0.126390    
guidesymopt> BEST orientation guidesym value     -20.59615188     for aa      1.063481130       -0.1563255900         1.343008618     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4778462     RMS=    0.7793098147E-02
guidesymcheck> mean and sd:         0.4193872804        0.3402121522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4295052474        0.3524366695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10221 E=    -121.369461040750     steps=  117 RMS= 0.76868E-02 Markov E=    -120.477846225545     t=      625.0
guidesymopt> initial guidesym value for identity orientation=    -19.40021483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02134350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.41204639     iterations=     8 aa    -0.285211        0.608205E-01    0.619316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90458289     iterations=    16 aa     -1.81435        -2.37907         1.55686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.29077457     iterations=    17 aa      1.24051         1.65452       -0.834751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90458289     iterations=    14 aa     -1.81561         1.20447        0.359124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.29077457     iterations=     6 aa     0.431294        -1.11664        0.633638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73651379     iterations=     7 aa    -0.862685        0.972239        -1.04579    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.02134350     iterations=    17 aa      2.06497        -1.10918        0.256502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.42688998     iterations=     9 aa    -0.293386         1.91573         1.42746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.45639777     iterations=    12 aa     -1.52999        0.215182       -0.270581    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.02134350     iterations=    17 aa      2.47264        0.605758        0.915088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.56221097     iterations=    10 aa     0.419064         1.24896       -0.275495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.39118830     iterations=     8 aa    -0.718374         1.01620        -2.23142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94197335     iterations=     8 aa     0.981810        0.164998       -0.933298    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.02134350     iterations=    32 aa     0.967900E-01    0.928264        -1.73337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.29879634     iterations=    11 aa     0.921544         1.82688        -2.26135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55845809     iterations=     7 aa     0.660734        -1.69329        -2.41825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85566108     iterations=    12 aa     0.746993         2.07912        0.436221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56039677     iterations=     9 aa     0.456788E-01   -0.113206        -1.47469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.41204639     iterations=     9 aa     0.286822E-01    0.356725        -2.23949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90458289     iterations=    13 aa     -2.39485       -0.578211         1.19828    
guidesymopt> BEST orientation guidesym value     -20.02134350     for aa     0.9679000214E-01    0.9282643310        -1.733365746     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3694610     RMS=    0.7686844002E-02
guidesymcheck> mean and sd:         0.5535290414        0.4454450609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.7932904486        2.7932904486       -3.2854112209
guidesymcheck> mean and sd:         0.5360041069        0.4021517946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.0380882905        2.6876541126       -3.5394559039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10222 E=    -120.600658918453     steps=   91 RMS= 0.70323E-02 Markov E=    -121.369461040750     t=      625.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10223 E=    -120.229496076567     steps=  116 RMS= 0.78691E-02 Markov E=    -121.369461040750     t=      625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10224 E=    -121.372670514737     steps=   68 RMS= 0.75009E-02 Markov E=    -121.369461040750     t=      625.2
guidesymopt> initial guidesym value for identity orientation=    -19.38679186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08474387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71966961     iterations=    12 aa     0.754937       -0.265388        -1.70159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55639203     iterations=     9 aa    -0.272446         1.31335        0.621034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86445428     iterations=     6 aa      1.53293         1.54562       -0.506397E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.55639203     iterations=    18 aa      2.19818       -0.771603         1.77133    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.08474387     iterations=     9 aa      2.41005         1.09039         1.03707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47862299     iterations=    15 aa    -0.381800       -0.418709        -1.58178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55639203     iterations=    10 aa      1.79577       -0.383900E-01    -2.30300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.32307926     iterations=     9 aa     0.500988        -1.72596        -1.09922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.28904066     iterations=    12 aa     -1.94042         1.10070         1.28258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88267091     iterations=    12 aa     -1.65676       -0.975349       -0.335521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93595590     iterations=    14 aa     -1.09551        -3.13814         1.52072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60177597     iterations=    10 aa     -1.57593        -1.03691        -2.15651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77045021     iterations=     9 aa     0.662549        0.251344        -1.11835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77045021     iterations=    13 aa     0.789217       -0.378482E-01    -1.89936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76409829     iterations=     8 aa      1.80511        0.932156        0.920446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88267091     iterations=    10 aa     -1.88400       -0.557932       -0.659083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55639203     iterations=    13 aa      1.10823        0.893241        -1.23077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85972710     iterations=     8 aa     0.142509         1.02190         1.41738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85972710     iterations=    19 aa     0.863401        -1.14386        -2.82544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76409829     iterations=     8 aa    -0.228707        -2.44376        -1.71167    
guidesymopt> BEST orientation guidesym value     -20.08474387     for aa     0.1558712412        0.9279123275        -1.846499024     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3726705     RMS=    0.7500883258E-02
guidesymcheck> mean and sd:         0.5499067339        0.4521708484 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.4907514535        2.4907514535       -3.2868655853
guidesymcheck> mean and sd:         0.5286603414        0.4072412754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9373961174        2.7292839332       -3.5895276159
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10225 E=    -119.634413841021     steps=  106 RMS= 0.68593E-02 Markov E=    -121.372670514737     t=      625.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10226 E=    -121.371324631023     steps=   80 RMS= 0.74236E-02 Markov E=    -121.372670514737     t=      625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10227 E=    -120.493943342625     steps=   78 RMS= 0.70828E-02 Markov E=    -121.371324631023     t=      625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10228 E=    -120.620950286028     steps=   68 RMS= 0.69545E-02 Markov E=    -121.371324631023     t=      625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10229 E=    -119.997112791149     steps=   93 RMS= 0.76215E-02 Markov E=    -121.371324631023     t=      625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10230 E=    -120.529075521685     steps=   67 RMS= 0.67546E-02 Markov E=    -121.371324631023     t=      625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10231 E=    -119.887307959995     steps=  243 RMS= 0.58010E-02 Markov E=    -121.371324631023     t=      625.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10232 E=    -120.927986767933     steps=   81 RMS= 0.66343E-02 Markov E=    -121.371324631023     t=      625.7
guidesymopt> initial guidesym value for identity orientation=    -19.24519638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97162699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.25109126     iterations=    10 aa      2.70150       -0.470855         1.79873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.34637211     iterations=    11 aa     -1.54340        0.201040        -1.37624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72203405     iterations=    23 aa      1.12558       -0.250781         1.33631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68513128     iterations=    16 aa     -1.36589        -1.83896        0.314412    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.97162699     iterations=     8 aa     0.470111        -2.40853       -0.626576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.34733461     iterations=    10 aa     0.915957E-01    0.493250E-03    0.495557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.47195112     iterations=    16 aa    -0.873687        -1.37316        -1.55708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.47195112     iterations=    17 aa     0.945448        -1.08818        0.518249    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -19.97162699     iterations=    12 aa    -0.851939       -0.953189E-02     1.36459    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -19.97162699     iterations=    16 aa    -0.884995       -0.368017         2.07493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.22771310     iterations=    11 aa     -2.71563       -0.316338         1.79873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68513128     iterations=    10 aa    -0.458945         1.08071         2.45772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54384668     iterations=    11 aa     0.350994        -2.25612        -1.47186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68513128     iterations=    11 aa     -1.12730         2.84392        -1.37673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70888082     iterations=     9 aa     -1.91259       -0.519396       -0.704069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72203405     iterations=    37 aa      1.29835        0.345771         2.16165    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -19.97162699     iterations=    10 aa    -0.765137        0.244908        0.760258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72203405     iterations=    16 aa      1.13359       -0.233984         1.36396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.38476129     iterations=    11 aa     -1.78490        0.343006E-03    0.643709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72203405     iterations=    15 aa    -0.354056        -1.15007        -1.62061    
guidesymopt> BEST orientation guidesym value     -19.97162699     for aa     0.3439280318        0.9390212735        -2.267589083     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9279868     RMS=    0.6634253017E-02
guidesymcheck> mean and sd:         0.5064879638        0.4239277680 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.9224698618        1.9224698618       -3.8744461866
      40        2.0224353690        2.0224353690       -3.4119102933
guidesymcheck> suggest replacing atom       40 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10233 E=     -120.6544437939 steps=   43 RMS= 0.68495E-02                               t=      625.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10234 E=     -120.6216573109 steps=   85 RMS= 0.62227E-02                               t=      625.8
guidesymcheck> mean and sd:         0.5056161652        0.4304246766 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9697087182        3.0468334411       -3.4064469219
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10235 E=    -120.466225712209     steps=   79 RMS= 0.62370E-02 Markov E=    -120.927986767933     t=      625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10236 E=    -121.120098027714     steps=  104 RMS= 0.68581E-02 Markov E=    -120.927986767933     t=      625.9
guidesymopt> initial guidesym value for identity orientation=    -19.21154929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.67804643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.90991370     iterations=     9 aa     0.613043       -0.871735       -0.731695E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81888854     iterations=     9 aa     0.684879        0.941874        -2.63856    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.06801575     iterations=    28 aa    -0.396073        0.940305         2.07951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74491693     iterations=     9 aa    -0.860076       -0.369621        -1.00420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74491693     iterations=    15 aa     0.704747       -0.931151         2.32943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.35788371     iterations=    14 aa     -2.60279         1.32644        0.808009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.06801575     iterations=     9 aa     -1.81685        -1.43962       -0.185318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79203484     iterations=    11 aa      2.34370        0.574621         1.05479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90991370     iterations=    17 aa      1.22348        0.270460E-01     1.67563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76734441     iterations=    13 aa     0.245344       -0.795793         1.66745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90991370     iterations=     6 aa     -2.21674        0.244521        0.950113    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.06801575     iterations=     8 aa     0.508111        0.657815        0.114420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90991370     iterations=     9 aa      1.20871       -0.233979E-01     1.60372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56135391     iterations=     8 aa      1.89631         2.25191        0.177242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74491693     iterations=    17 aa     0.716967         2.15193        0.324730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79203484     iterations=     7 aa      1.96222         1.93581         1.43484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73894797     iterations=    19 aa    -0.917533         1.25095         2.33544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90991370     iterations=    10 aa      2.08605         1.68742        -1.58133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74491693     iterations=    17 aa     0.806336       -0.904223         2.46847    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.06801575     iterations=    14 aa     0.834974        0.254659        -1.04526    
guidesymopt> BEST orientation guidesym value     -20.06801575     for aa     0.5081110467        0.6578154812        0.1144204345     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1200980     RMS=    0.6858145905E-02
guidesymcheck> mean and sd:         0.4731132347        0.3073033784 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3992585252        1.3992585252       -3.1982183397
guidesymcheck> mean and sd:         0.4542397583        0.2941550600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3543185552        2.3232779913       -3.4512615415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10237 E=    -120.977375654088     steps=   63 RMS= 0.66314E-02 Markov E=    -121.120098027714     t=      626.0
guidesymopt> initial guidesym value for identity orientation=    -19.31021721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.43191788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.81098995     iterations=    12 aa    -0.951740         2.31659         1.15436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56814012     iterations=    20 aa     0.105128        0.786720         2.01337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.43191788     iterations=    21 aa      1.45110        -2.94277        0.244573E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59536592     iterations=    12 aa     -1.30565       -0.825522E-01    0.537280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52149654     iterations=    10 aa      1.75473       -0.126584         1.74625    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.94763138     iterations=    14 aa     -2.39456        -1.74358        -1.28707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59536592     iterations=    15 aa    -0.754185         1.18265        -1.27481    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.94763138     iterations=     8 aa      1.78954        -1.47900        0.142301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74818507     iterations=    14 aa      1.76868        -2.71567        -1.06963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81098995     iterations=    13 aa    -0.897678       -0.365251       -0.808914    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -19.94763138     iterations=    12 aa      1.27961         2.96083         1.28555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57518083     iterations=    13 aa      1.65143         2.27346        -1.37308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.43773618     iterations=    12 aa     0.107382        0.693484       -0.204523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81098995     iterations=    15 aa      2.37448       -0.117462       -0.926414    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.42502236     iterations=    17 aa      1.44986        0.537594         1.29774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81098995     iterations=    11 aa    -0.889797       -0.378716       -0.779538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80915794     iterations=    13 aa     -2.01495         2.05404        -1.28082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86040657     iterations=    18 aa     -2.17706        0.168366       -0.689241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62243129     iterations=    10 aa     -1.83066        -1.70745        -1.36974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.33319370     iterations=     9 aa    -0.794905         1.41663        0.975580    
guidesymopt> BEST orientation guidesym value     -19.94763138     for aa      1.789536092        -1.479001619        0.1423007412     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9773757     RMS=    0.6631378015E-02
guidesymcheck> mean and sd:         0.5436468762        0.4269604879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9660606094        1.9660606094       -3.5782586709
guidesymcheck> mean and sd:         0.5202915131        0.4076636398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8888008392        2.2953760732       -3.8223221936
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10238 E=    -120.063077369631     steps=  102 RMS= 0.77118E-02 Markov E=    -120.977375654088     t=      626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10239 E=    -120.977501995758     steps=   93 RMS= 0.57541E-02 Markov E=    -120.977375654088     t=      626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10240 E=    -119.907541811766     steps=  108 RMS= 0.71081E-02 Markov E=    -120.977501995758     t=      626.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10241 E=    -120.654721542426     steps=  100 RMS= 0.76857E-02 Markov E=    -120.977501995758     t=      626.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10242 E=    -120.622608737810     steps=   90 RMS= 0.75836E-02 Markov E=    -120.977501995758     t=      626.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10243 E=    -120.512062435322     steps=   90 RMS= 0.63062E-02 Markov E=    -120.977501995758     t=      626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10244 E=    -120.304851436698     steps=   99 RMS= 0.63005E-02 Markov E=    -120.977501995758     t=      626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10245 E=    -119.983798834434     steps=   66 RMS= 0.77289E-02 Markov E=    -120.977501995758     t=      626.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10246 E=    -120.714449861583     steps=   89 RMS= 0.74161E-02 Markov E=    -120.977501995758     t=      626.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10247 E=    -119.519769529465     steps=   95 RMS= 0.69025E-02 Markov E=    -120.977501995758     t=      626.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10248 E=    -120.763195101507     steps=  126 RMS= 0.61156E-02 Markov E=    -120.977501995758     t=      626.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10249 E=    -119.714004283499     steps=  112 RMS= 0.67872E-02 Markov E=    -120.977501995758     t=      626.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10250 E=    -119.722899288242     steps=  152 RMS= 0.69492E-02 Markov E=    -120.977501995758     t=      626.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10251 E=    -120.503896522422     steps=   84 RMS= 0.78190E-02 Markov E=    -120.977501995758     t=      626.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10252 E=    -120.916606780479     steps=  112 RMS= 0.79914E-02 Markov E=    -120.977501995758     t=      626.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.47056907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79496870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.95544889     iterations=     8 aa     0.658627         1.09993        -2.40283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52121555     iterations=     7 aa    -0.487731E-01   -0.409008E-01    0.187965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.43302361     iterations=     8 aa    -0.162619         1.55815         1.45666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.35312929     iterations=     7 aa     -1.67956        0.109337       -0.183921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65254858     iterations=    17 aa      1.73278         1.72557       -0.178330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82857761     iterations=     9 aa     -2.44705        0.299226       -0.943902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.42294004     iterations=     9 aa      1.31205        -1.35653         1.11158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89560859     iterations=     7 aa     0.706688       -0.762762        0.315536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79496870     iterations=    16 aa     0.938073        -3.03580        -1.37844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65254858     iterations=    11 aa    -0.391246       -0.585591       -0.251713E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.24073249     iterations=     8 aa    -0.635138        -2.79173       -0.424402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42294004     iterations=    11 aa     -1.71742        -1.02366        -1.43332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82391780     iterations=    11 aa    -0.584667        -2.18717        0.875913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.28267721     iterations=     9 aa     0.811271       -0.144588       -0.453800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82391780     iterations=    10 aa     -2.04917       -0.617001       -0.292734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67939794     iterations=    13 aa     -2.60434       -0.637708       -0.395775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67727990     iterations=     9 aa     0.542173        -1.08739        -1.29430    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -19.95544889     iterations=     9 aa      2.01412         1.87546         1.42621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.40021544     iterations=    10 aa     -1.54689         1.21817         1.76391    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.44276977     iterations=     9 aa    -0.544025         1.59196       -0.290205    
guidesymopt> BEST orientation guidesym value     -19.95544889     for aa     0.6586267309         1.099927909        -2.402828103     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9166068     RMS=    0.7991439716E-02
guidesymcheck> mean and sd:         0.5435468117        0.4472082812 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.1219428192        2.1219428192       -3.5343190055
guidesymcheck> mean and sd:         0.5044818419        0.3763018306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0449635608        2.1396437117       -3.7730113115
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10253 E=    -119.971823340084     steps=   74 RMS= 0.74247E-02 Markov E=    -120.916606780479     t=      627.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10254 E=    -120.486570520764     steps=   68 RMS= 0.60086E-02 Markov E=    -120.916606780479     t=      627.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10255 E=    -120.338442054500     steps=  106 RMS= 0.64867E-02 Markov E=    -120.916606780479     t=      627.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10256 E=    -120.062980313727     steps=  128 RMS= 0.70842E-02 Markov E=    -120.916606780479     t=      627.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10257 E=    -119.802801030852     steps=   92 RMS= 0.78167E-02 Markov E=    -120.916606780479     t=      627.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10258 E=    -119.004257399806     steps=  161 RMS= 0.65909E-02 Markov E=    -120.916606780479     t=      627.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10259 E=    -119.957648395557     steps=  157 RMS= 0.73986E-02 Markov E=    -120.916606780479     t=      627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10260 E=    -120.422972710986     steps=   68 RMS= 0.64673E-02 Markov E=    -120.916606780479     t=      627.5
guidesymopt> initial guidesym value for identity orientation=    -19.37862881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.46137807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.84283265     iterations=    18 aa    -0.872166        0.365061        0.924124    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.84283265     iterations=     9 aa     0.119694        -2.31737       -0.663307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.34817715     iterations=    14 aa     -1.32743         1.03778       -0.777854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.29639164     iterations=     6 aa      1.87561        0.350519        -1.57579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55459208     iterations=     8 aa     0.408092       -0.689895E-01   -0.819734    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79309464     iterations=    10 aa     0.240782        0.831302        0.807382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.15926453     iterations=     9 aa    -0.204457        -1.92585        -1.41589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.34817715     iterations=     5 aa     -1.51693        0.620841       -0.360947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.25856286     iterations=     5 aa    -0.605495E-01    -1.56189       -0.901623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79309464     iterations=     7 aa    -0.573843        -2.27732        0.470507    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -19.84283265     iterations=     8 aa    -0.595604        0.687084        0.702757E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -19.84283265     iterations=    10 aa    -0.242491        -2.35779       -0.813695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64901495     iterations=    10 aa     -1.25105        -1.73719        0.473255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.31186755     iterations=     9 aa     0.825146         1.84906        0.516415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55459208     iterations=     8 aa     0.537357        -3.00309        0.620346    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -19.84283265     iterations=    24 aa      1.29293        -1.82094       -0.643457E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -19.93781354     iterations=    18 aa    -0.610996       -0.659355        0.278629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84283265     iterations=    18 aa     0.441569         1.00988        -1.99833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.45346639     iterations=    10 aa     0.298494         1.19449       -0.560480    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.23725080     iterations=    12 aa     -1.49515         1.57326        0.856398    
guidesymopt> BEST orientation guidesym value     -19.93781354     for aa    -0.6109955559       -0.6593547443        0.2786285645     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4229727     RMS=    0.6467300974E-02
guidesymcheck> mean and sd:         0.4877850182        0.3801440514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9635625933        1.9635625933       -3.6814296953
guidesymcheck> mean and sd:         0.5399201114        0.4985787171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.7557850638        3.1467422368       -3.8115514216
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10261 E=    -120.248912492484     steps=  136 RMS= 0.27357E-02 Markov E=    -120.422972710986     t=      627.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10262 E=    -119.903856505626     steps=  207 RMS= 0.72478E-02 Markov E=    -120.422972710986     t=      627.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10263 E=    -120.542447535125     steps=   73 RMS= 0.62581E-02 Markov E=    -120.422972710986     t=      627.7
guidesymopt> initial guidesym value for identity orientation=    -19.34488032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11851183    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11851183     iterations=    17 aa     0.403638E-01   -0.999441         1.62281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98607529     iterations=     9 aa     -1.01092       -0.231545E-01     1.66091    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.49654200     iterations=     9 aa     -1.53971        0.890184       -0.559695E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70652231     iterations=    11 aa     -2.07763       -0.363390       -0.424065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63433539     iterations=    16 aa     0.306628       -0.346839        -2.41126    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.11851183     iterations=    13 aa      2.40336       -0.585059       -0.968616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.36548805     iterations=    10 aa     0.737407E-01     1.24245        0.713928E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.25421861     iterations=    16 aa     0.876320       -0.729579         2.00427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.45760214     iterations=    10 aa     -1.42849       -0.991330       -0.165456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.34722990     iterations=     7 aa     0.811761         1.89524       -0.548877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65775859     iterations=     8 aa      1.09889        0.530299         1.59554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68836691     iterations=    10 aa     0.219749       -0.929149        -1.69636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61976844     iterations=     8 aa     -2.77149         1.09862       -0.272115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61976844     iterations=    10 aa     0.243825       -0.141964        -2.06247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.17729883     iterations=     5 aa    -0.380572E-01     1.65003        -1.17914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98607529     iterations=    10 aa     -1.12321        -2.29892        -1.11169    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.11851183     iterations=     8 aa      1.02459       -0.966369         2.96682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68836691     iterations=    11 aa    -0.913245         2.25419       -0.739521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70652231     iterations=    15 aa     0.394373         1.07330         1.24965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98607529     iterations=     8 aa     -1.03681       -0.134054         1.85223    
guidesymopt> BEST orientation guidesym value     -20.11851183     for aa      1.024594005       -0.9663687824         2.966815729     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5424475     RMS=    0.6258088880E-02
guidesymcheck> mean and sd:         0.4725569318        0.3213079082 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4853411165        0.3484492672 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6398694349        1.9093055631       -3.3777292943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10264 E=    -120.601106036897     steps=   75 RMS= 0.68887E-02 Markov E=    -120.542447535125     t=      627.8
guidesymopt> initial guidesym value for identity orientation=    -19.60195700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00211398    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13143942     iterations=     9 aa     -1.66872        -2.15774        -1.16623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83650099     iterations=    17 aa     -2.77270        0.376786       -0.269926    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.13143942     iterations=    14 aa    -0.998287       -0.404063         2.34251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.17906630     iterations=    18 aa     0.908671        0.425266       -0.261091    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.17906630     iterations=    24 aa    -0.310956        -2.29184        0.953968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05331201     iterations=    19 aa    -0.372036       -0.919275        0.909156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52540512     iterations=    13 aa     0.553241         1.84128        -1.06328    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.17906630     iterations=    25 aa      1.06198       -0.460737E-01    -1.13637    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.17906630     iterations=     8 aa      1.05267        0.844423E-02    -1.04358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.32694676     iterations=     9 aa     -2.01616        0.513029        -1.86140    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.17906630     iterations=    15 aa    -0.192683        -2.32719         1.00555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99612147     iterations=     7 aa     -2.41400       -0.481898         1.29094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.28052634     iterations=     4 aa    -0.406821       -0.297863E-01     2.16604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80166745     iterations=     9 aa     -2.18186        0.578741        0.440197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67600080     iterations=    17 aa    -0.993654E-01    0.249358E-01    -1.36934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98843169     iterations=     9 aa    -0.750085         1.99700       -0.467237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05331201     iterations=     9 aa    -0.751806       -0.588129       -0.526893E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13143942     iterations=    11 aa      1.04086        -2.08145       -0.231663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57389099     iterations=    26 aa     -1.14560        0.541702       -0.193239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13143942     iterations=    19 aa     0.569628        -2.28984       -0.448798    
guidesymopt> BEST orientation guidesym value     -20.17906630     for aa      1.052665633        0.8444231832E-02    -1.043579930     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6011060     RMS=    0.6888660207E-02
guidesymcheck> mean and sd:         0.5143969429        0.4007457117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7852566858        1.7852566858       -3.5377144651
guidesymcheck> mean and sd:         0.5065662562        0.3612652036 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10265 E=    -119.880796954651     steps=   71 RMS= 0.74630E-02 Markov E=    -120.601106036897     t=      627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10266 E=    -120.861052088216     steps=  123 RMS= 0.55004E-02 Markov E=    -120.601106036897     t=      627.9
guidesymopt> initial guidesym value for identity orientation=    -20.06254740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69670442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30898664     iterations=    15 aa     -1.27320        -2.44214         1.66501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00499981     iterations=     8 aa     0.520932        -1.30977         1.27171    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69670442     iterations=    10 aa    -0.317308        0.739843       -0.624893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96301500     iterations=    11 aa    -0.655878         2.60588       -0.900462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67844841     iterations=    14 aa     -1.71027        -1.42945       -0.845626E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10816560     iterations=    10 aa     0.283855         1.95445       -0.361962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20633099     iterations=     7 aa     -1.38229        0.117480E-01    0.321691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13792664     iterations=    10 aa    -0.549759        -1.90732         1.83086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24748071     iterations=    12 aa    -0.902971        0.432237        -2.44048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30898664     iterations=    15 aa     0.190733        -1.20787        -1.52814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30557407     iterations=     9 aa     0.230887        -1.09020         1.86455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30557407     iterations=    10 aa    -0.481133       -0.824115        0.523757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30898664     iterations=     8 aa      1.08702        0.848065         2.13353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13792664     iterations=    10 aa     0.811817        -1.67483        -1.75506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57076182     iterations=    19 aa      1.18916       -0.206592        -2.10383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20633099     iterations=    19 aa     0.620657         2.28377         1.93924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67844841     iterations=    12 aa     0.908336        0.245584       -0.816260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13792664     iterations=    11 aa     0.847507        -1.63954        -1.72019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14260704     iterations=     8 aa     0.585339         1.06272       -0.547539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67844841     iterations=     8 aa    -0.532106E-01    -2.39112        0.877834    
guidesymopt> BEST orientation guidesym value     -20.69670442     for aa     0.1930038691        0.8958885273        -1.781982227     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8610521     RMS=    0.5500395811E-02
guidesymcheck> mean and sd:         0.4707408836        0.3731666749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7473933672        1.7473933672       -3.4050593904
guidesymcheck> mean and sd:         0.5125752044        0.4873342016 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        2.3287268015        4.0761201687       -3.4050593904
      35        2.4684123628        3.3075227822       -3.7576097469
guidesymcheck> suggest replacing atom       35 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10267 E=     -119.7787408609 steps=   93 RMS= 0.70699E-02                               t=      628.0
guidesymcheck> suggest replacing atom       53 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10268 E=     -118.9711204492 steps=   79 RMS= 0.62933E-02                               t=      628.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10269 E=    -119.618889402726     steps=  108 RMS= 0.61861E-02 Markov E=    -120.861052088216     t=      628.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10270 E=    -119.287113568223     steps=   78 RMS= 0.79848E-02 Markov E=    -120.861052088216     t=      628.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10271 E=    -120.413819593065     steps=  118 RMS= 0.74842E-02 Markov E=    -120.861052088216     t=      628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10272 E=    -120.184112175427     steps=  105 RMS= 0.67501E-02 Markov E=    -120.861052088216     t=      628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10273 E=    -120.861517537177     steps=   77 RMS= 0.51566E-02 Markov E=    -120.861052088216     t=      628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10274 E=    -120.596818035042     steps=   55 RMS= 0.77402E-02 Markov E=    -120.861517537177     t=      628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10275 E=    -119.849089226983     steps=   76 RMS= 0.71694E-02 Markov E=    -120.861517537177     t=      628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10276 E=    -119.772379485395     steps=   81 RMS= 0.70045E-02 Markov E=    -120.861517537177     t=      628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10277 E=    -120.734514941663     steps=   91 RMS= 0.78921E-02 Markov E=    -120.861517537177     t=      628.6
guidesymopt> initial guidesym value for identity orientation=    -20.10443693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20286897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10465789     iterations=    10 aa    -0.145315       -0.112220       -0.650954    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20286897     iterations=    11 aa      1.70581         2.86517       -0.296174    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20286897     iterations=    13 aa    -0.297652E-01    0.369089         2.62921    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25484282     iterations=     8 aa    -0.688342         2.00078       -0.900671    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75867564     iterations=    14 aa    -0.471205        0.598632       -0.109946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35485725     iterations=    15 aa     0.327030        -1.01525         1.73932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42397382     iterations=    15 aa     -2.05053       -0.181268       -0.887797    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86109194     iterations=    17 aa    -0.574392         1.10985         2.42144    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86109194     iterations=     8 aa      1.51120        -2.25538         1.35313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16256963     iterations=    11 aa      1.53154        0.279011        0.151019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25696698     iterations=    10 aa     -1.29168        -2.40089         1.48554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71820679     iterations=    13 aa      2.73759        -1.00268        0.839748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35485725     iterations=    11 aa     0.582239       -0.994053         2.12696    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86109194     iterations=     9 aa    -0.574310         1.10985         2.42133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25696698     iterations=    13 aa     -1.96838        0.848989        0.559733E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10465789     iterations=     8 aa      1.43688         2.58983        0.214818E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18447969     iterations=    10 aa     -1.08850        0.145244        -1.47901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75867564     iterations=     7 aa    -0.433731        0.627965       -0.228628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21697724     iterations=    15 aa      1.85231         1.58475       -0.886055E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18447969     iterations=    13 aa      1.73487        -2.15613        -1.49246    
guidesymopt> BEST orientation guidesym value     -20.86109194     for aa      1.511198385        -2.255379967         1.353127698     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7345149     RMS=    0.7892059613E-02
guidesymcheck> mean and sd:         0.4228829650        0.3129785308 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4187075690        0.2956681007 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10278 E=    -118.844273293020     steps=  128 RMS= 0.67859E-02 Markov E=    -120.734514941663     t=      628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10279 E=    -120.369423738593     steps=  127 RMS= 0.79341E-02 Markov E=    -120.734514941663     t=      628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10280 E=    -120.380441058376     steps=  107 RMS= 0.49802E-02 Markov E=    -120.734514941663     t=      628.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10281 E=    -119.823633597142     steps=  144 RMS= 0.66454E-02 Markov E=    -120.734514941663     t=      628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10282 E=    -119.027187142465     steps=  163 RMS= 0.62468E-02 Markov E=    -120.734514941663     t=      629.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10283 E=    -120.160965747949     steps=  102 RMS= 0.62105E-02 Markov E=    -120.734514941663     t=      629.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10284 E=    -119.338522197019     steps=   65 RMS= 0.74545E-02 Markov E=    -120.734514941663     t=      629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10285 E=    -120.377214071338     steps=   83 RMS= 0.73048E-02 Markov E=    -120.734514941663     t=      629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10286 E=    -119.682491716813     steps=  136 RMS= 0.66273E-02 Markov E=    -120.734514941663     t=      629.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10287 E=    -119.387323045557     steps=  126 RMS= 0.66293E-02 Markov E=    -120.734514941663     t=      629.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10288 E=    -121.282629812849     steps=  232 RMS= 0.50253E-02 Markov E=    -120.734514941663     t=      629.4
guidesymopt> initial guidesym value for identity orientation=    -20.16729732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33059045    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64136111     iterations=    11 aa    -0.490270        0.822801       -0.389624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60039071     iterations=     9 aa     0.354947E-01     1.18488         1.53607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14616219     iterations=     6 aa    -0.176328         1.66685       -0.147632    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14738123     iterations=     7 aa      1.73315        0.355283        0.187886    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64136111     iterations=     9 aa    -0.730364        0.612871        0.229386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33059045     iterations=    17 aa     0.970942E-01    0.285998E-01   -0.415675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09140495     iterations=     7 aa     -1.82274       -0.789779        -2.40926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80199491     iterations=     7 aa     -2.86119       -0.439520         1.07696    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64136111     iterations=    11 aa    -0.430204        0.861967       -0.526842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18493171     iterations=     7 aa     0.386811         1.35178       -0.399243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13931873     iterations=    10 aa     0.837007       -0.740968       -0.612896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30980229     iterations=     7 aa     -2.19117        0.207543        0.545848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80199491     iterations=     7 aa     -2.84678       -0.273724         1.05772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19923558     iterations=     9 aa    -0.114347         1.12896       -0.613420    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64136111     iterations=    11 aa    -0.142373        0.997929        -1.11604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40441051     iterations=    18 aa     0.603629        0.751859       -0.179564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17056662     iterations=    15 aa    -0.903859        -1.24551       -0.569480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23640605     iterations=    10 aa      3.10811         1.12971        0.447725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60039071     iterations=    22 aa     0.753633        0.742461        0.171109    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64136111     iterations=     9 aa    -0.993777        0.194141         1.15747    
guidesymopt> BEST orientation guidesym value     -20.64136111     for aa    -0.1423734537        0.9979291638        -1.116036246     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2826298     RMS=    0.5025291476E-02
guidesymcheck> mean and sd:         0.5255097793        0.3974550870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5243675027        0.4035882462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.9034821773        2.0765851436       -3.7074268443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10289 E=    -120.521347576429     steps=   76 RMS= 0.60339E-02 Markov E=    -121.282629812849     t=      629.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10290 E=    -120.321728906356     steps=  132 RMS= 0.66357E-02 Markov E=    -121.282629812849     t=      629.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10291 E=    -120.035202801005     steps=  124 RMS= 0.69176E-02 Markov E=    -121.282629812849     t=      629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10292 E=    -119.968131466385     steps=   84 RMS= 0.63570E-02 Markov E=    -121.282629812849     t=      629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10293 E=    -120.721039240315     steps=  138 RMS= 0.69274E-02 Markov E=    -121.282629812849     t=      629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10294 E=    -120.070863351927     steps=  106 RMS= 0.76235E-02 Markov E=    -121.282629812849     t=      629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10295 E=    -121.146184068169     steps=   66 RMS= 0.66079E-02 Markov E=    -121.282629812849     t=      629.9
guidesymopt> initial guidesym value for identity orientation=    -20.10277069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78231742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18832916     iterations=     9 aa      1.18245        -1.63544        -1.41697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61727126     iterations=    12 aa      1.24516        -2.22514         1.49031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32450891     iterations=     5 aa    -0.698125         2.33316         1.08006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18832916     iterations=     9 aa      1.75350       -0.292788       -0.351608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32450891     iterations=    10 aa     0.154510        -1.07002         1.61461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18832916     iterations=    12 aa      1.73011       -0.460321       -0.487581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40225336     iterations=    12 aa     0.733092E-01     2.36302        -1.11529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37919415     iterations=    15 aa      1.03430        0.277026        -1.30834    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06903214     iterations=    11 aa      1.09595         1.07842        -1.69999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27755960     iterations=    17 aa     0.107673       -0.115226E-02   -0.804143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32450891     iterations=     7 aa      2.17004        -1.63363        -1.39879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14947530     iterations=    16 aa    -0.444540E-01   -0.203589        -1.32498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01605320     iterations=    12 aa    -0.222150       -0.119207       -0.173322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15366946     iterations=     6 aa      1.61659        0.571873        -1.34690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27755960     iterations=    13 aa     0.574457E-01   -0.159512        -3.22916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40225336     iterations=    11 aa    -0.534906        -1.27593        -2.42938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11436842     iterations=    14 aa     -2.27265        -1.70437       -0.233202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18832916     iterations=     8 aa     0.921561         1.79354         1.41305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74973009     iterations=     8 aa      1.05803         1.36147        0.155940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95378450     iterations=    11 aa     0.378484         1.19894         2.16822    
guidesymopt> BEST orientation guidesym value     -20.78231742     for aa      2.379892695        0.4507064657         1.065083373     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1461841     RMS=    0.6607907305E-02
guidesymcheck> mean and sd:         0.5129524816        0.3959015755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7831973342        1.7831973342       -3.6979499228
guidesymcheck> mean and sd:         0.5061251377        0.3808707230 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10296 E=    -120.931136122117     steps=   73 RMS= 0.76935E-02 Markov E=    -121.146184068169     t=      629.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10297 E=    -121.278842969752     steps=   66 RMS= 0.71339E-02 Markov E=    -121.146184068169     t=      630.0
guidesymopt> initial guidesym value for identity orientation=    -20.12570016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26003546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06384937     iterations=    10 aa      1.79875       -0.348364         1.80134    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26003546     iterations=    13 aa     0.564385E-01    0.101960         1.56409    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52785585     iterations=    14 aa    -0.656643       -0.700116        0.745838E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13274848     iterations=    13 aa    -0.868350         1.46543        -1.82203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89573490     iterations=    18 aa     0.997871        0.555455        -1.50857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04569157     iterations=    13 aa     0.252271         1.62305        -2.48754    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54384567     iterations=     9 aa      1.57665        -1.54462        0.117728E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46801680     iterations=    17 aa      1.05510        0.407122E-01    -1.00791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32770062     iterations=    11 aa    -0.741706         2.16413       -0.430661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10106159     iterations=     8 aa     0.838751        -1.43617        -1.25408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31303426     iterations=    10 aa      1.08947        -2.20029       -0.162478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13274848     iterations=    15 aa     -1.39113        0.343650       -0.572965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39364392     iterations=     8 aa     -1.00066         1.77682       -0.420809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46801680     iterations=    12 aa     0.288294        -2.40611         1.18791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46801680     iterations=    24 aa     0.982860        0.280481       -0.573304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32770062     iterations=    10 aa     0.253937       -0.884565       -0.849585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15501318     iterations=     7 aa     -1.90866       -0.152947        -1.68814    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54384567     iterations=    14 aa      1.06689        -1.95298       -0.315745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26003546     iterations=     8 aa      1.67965         2.74389       -0.113882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16200654     iterations=     9 aa     0.983216       -0.560448       -0.316852    
guidesymopt> BEST orientation guidesym value     -20.54384567     for aa      1.066885453        -1.952983231       -0.3157452584     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2788430     RMS=    0.7133928420E-02
guidesymcheck> mean and sd:         0.5297200934        0.4300334022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0924011548        2.0924011548       -3.3619235977
guidesymcheck> mean and sd:         0.5048154729        0.3709570721 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10298 E=    -121.282596841992     steps=   56 RMS= 0.65062E-02 Markov E=    -121.278842969752     t=      630.0
guidesymopt> initial guidesym value for identity orientation=    -20.09168451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15700589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87707031     iterations=    13 aa     0.487072E-01     2.03923       -0.244027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41468317     iterations=    12 aa     0.897436E-01    -1.22579        -1.33496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57168486     iterations=    18 aa     -1.09120        0.202498        -1.74038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05889879     iterations=    10 aa     -1.86768        -1.23875        -1.63817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77578981     iterations=     8 aa     -1.12970       -0.884726        0.194766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03049630     iterations=    10 aa     0.167808         2.67721        -1.71206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48329611     iterations=    14 aa     0.412348E-01   -0.258142        0.412029    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63633410     iterations=    12 aa    -0.517082E-01     1.02317        -1.42910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43723925     iterations=    18 aa     0.132019        -2.40148         1.12362    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63633410     iterations=    10 aa     0.964772        -2.02564       -0.420064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88686727     iterations=    15 aa    -0.286099         1.83487        0.723787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57168486     iterations=    13 aa      2.26936        -1.16909        -1.25876    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57168486     iterations=    12 aa      1.68371         1.39046       -0.911739E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93991445     iterations=     7 aa    -0.954823        0.827349        -1.97950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09629799     iterations=     9 aa      1.57141        0.788192        0.513716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09629799     iterations=    10 aa     0.431285         2.07946         1.71790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84942941     iterations=     7 aa     0.332950        -1.89335        -1.18357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48329611     iterations=    10 aa    -0.234751       -0.179110        -1.72962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31306248     iterations=    14 aa    -0.610645        0.839909         2.72461    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31306248     iterations=     9 aa     0.805135       -0.611622        -2.63305    
guidesymopt> BEST orientation guidesym value     -20.63633410     for aa     0.9647719950        -2.025643589       -0.4200642247     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2825968     RMS=    0.6506181797E-02
guidesymcheck> mean and sd:         0.5040923780        0.4359449885 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.8452172758        1.8452172758       -3.7081057637
       4        1.9597019805        1.9597019805       -3.3438967668
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10299 E=     -120.6542613280 steps=   48 RMS= 0.62760E-02                               t=      630.1
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10300 E=     -120.8660339856 steps=   81 RMS= 0.73560E-02                               t=      630.1
guidesymcheck> mean and sd:         0.4901124968        0.4101830748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8629083670        1.9101630557       -3.5444886442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10301 E=    -120.937500815398     steps=   55 RMS= 0.68947E-02 Markov E=    -121.282596841992     t=      630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10302 E=    -119.108912136443     steps=  110 RMS= 0.71387E-02 Markov E=    -121.282596841992     t=      630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10303 E=    -120.358024979004     steps=   62 RMS= 0.69985E-02 Markov E=    -121.282596841992     t=      630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10304 E=    -119.091293550357     steps=  111 RMS= 0.74286E-02 Markov E=    -121.282596841992     t=      630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10305 E=    -119.815573639573     steps=   72 RMS= 0.60925E-02 Markov E=    -121.282596841992     t=      630.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10306 E=    -120.158889330369     steps=  112 RMS= 0.68713E-02 Markov E=    -121.282596841992     t=      630.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10307 E=    -120.736258110754     steps=   60 RMS= 0.76635E-02 Markov E=    -121.282596841992     t=      630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10308 E=    -120.810991810010     steps=   96 RMS= 0.50841E-02 Markov E=    -121.282596841992     t=      630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10309 E=    -120.771499770701     steps=  220 RMS= 0.76603E-02 Markov E=    -121.282596841992     t=      630.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10310 E=    -119.242459133093     steps=   99 RMS= 0.62075E-02 Markov E=    -121.282596841992     t=      630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10311 E=    -119.708747640483     steps=   96 RMS= 0.54964E-02 Markov E=    -121.282596841992     t=      630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10312 E=    -120.415276606863     steps=   64 RMS= 0.57041E-02 Markov E=    -121.282596841992     t=      630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10313 E=    -120.484553462690     steps=   81 RMS= 0.66994E-02 Markov E=    -121.282596841992     t=      630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10314 E=    -121.282236852625     steps=   71 RMS= 0.72266E-02 Markov E=    -121.282596841992     t=      630.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10315 E=    -120.187883185491     steps=   95 RMS= 0.58454E-02 Markov E=    -121.282236852625     t=      630.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10316 E=    -120.343291372142     steps=   87 RMS= 0.54079E-02 Markov E=    -121.282236852625     t=      631.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10317 E=    -120.734525947577     steps=  115 RMS= 0.78901E-02 Markov E=    -121.282236852625     t=      631.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10318 E=    -119.098842856077     steps=  141 RMS= 0.52130E-02 Markov E=    -121.282236852625     t=      631.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10319 E=    -120.773723435373     steps=   58 RMS= 0.79060E-02 Markov E=    -121.282236852625     t=      631.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10320 E=    -120.802547894439     steps=   78 RMS= 0.73906E-02 Markov E=    -121.282236852625     t=      631.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10321 E=    -120.995251358228     steps=  146 RMS= 0.74675E-02 Markov E=    -121.282236852625     t=      631.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10322 E=    -119.525826925437     steps=   67 RMS= 0.73147E-02 Markov E=    -121.282236852625     t=      631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10323 E=    -121.282109375087     steps=   58 RMS= 0.75326E-02 Markov E=    -121.282236852625     t=      631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10324 E=    -120.902584620307     steps=   68 RMS= 0.75179E-02 Markov E=    -121.282109375087     t=      631.4
guidesymopt> initial guidesym value for identity orientation=    -19.89364526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31221793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01530104     iterations=    12 aa    -0.888233        -1.74949        0.298116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58150775     iterations=    10 aa     -1.04253       -0.157022        -1.13281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22497116     iterations=    11 aa     -1.01441        -1.92582        0.615793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13081023     iterations=     9 aa     0.988941        0.316232E-01     1.49122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95792764     iterations=     8 aa     0.588699       -0.866772        0.653368    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65541341     iterations=    12 aa      1.19419         2.87903         1.44794    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65541341     iterations=    14 aa      2.32914       -0.113860        0.725534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31221793     iterations=    16 aa     0.656173        -2.41459        0.811474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13081023     iterations=     7 aa     -2.41364       -0.576143         1.00255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00316050     iterations=     9 aa     0.117018        -1.91745       -0.287847    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65541341     iterations=    16 aa    -0.191175        0.958413        -1.18710    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65541341     iterations=    11 aa    -0.430397        0.829274       -0.667461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95792764     iterations=     8 aa     0.415697       -0.944604        0.322773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58150775     iterations=    14 aa      1.98606        0.891147       -0.402509    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65541341     iterations=    23 aa     -1.03520       -0.509815         2.17467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97934938     iterations=     8 aa    -0.491288         2.35210        -1.56246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31221793     iterations=    21 aa     -1.68967        -1.62824       -0.199290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05086684     iterations=    12 aa     0.616734        -1.61148        -1.54191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81081071     iterations=    13 aa      1.91201       -0.118766        -1.98237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09572775     iterations=     9 aa     -2.97049        0.634186        0.373584    
guidesymopt> BEST orientation guidesym value     -20.65541341     for aa      2.329143568       -0.1138597142        0.7255339803     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9025846     RMS=    0.7517874364E-02
guidesymcheck> mean and sd:         0.4484012316        0.4000309997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.1150949850        2.1150949850       -2.9208424064
guidesymcheck> mean and sd:         0.4350711512        0.3787367937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0335420599        2.1471328398       -3.7923416694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10325 E=    -120.025840585128     steps=   82 RMS= 0.49366E-02 Markov E=    -120.902584620307     t=      631.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10326 E=    -120.672045797001     steps=   81 RMS= 0.77502E-02 Markov E=    -120.902584620307     t=      631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10327 E=    -120.902461514468     steps=  102 RMS= 0.77897E-02 Markov E=    -120.902584620307     t=      631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10328 E=    -120.334616344463     steps=   67 RMS= 0.79336E-02 Markov E=    -120.902461514468     t=      631.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10329 E=    -119.252425419181     steps=  119 RMS= 0.71805E-02 Markov E=    -120.902461514468     t=      631.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10330 E=    -119.008170697536     steps=  131 RMS= 0.63705E-02 Markov E=    -120.902461514468     t=      631.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10331 E=    -120.115989461198     steps=   63 RMS= 0.61989E-02 Markov E=    -120.902461514468     t=      631.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10332 E=    -120.038643624340     steps=  171 RMS= 0.67808E-02 Markov E=    -120.902461514468     t=      632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10333 E=    -120.911452504753     steps=   64 RMS= 0.79731E-02 Markov E=    -120.902461514468     t=      632.0
guidesymopt> initial guidesym value for identity orientation=    -19.81117858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26967185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91405713     iterations=    13 aa      1.11310        0.928814E-01    0.892589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76614881     iterations=     8 aa     0.588083        -2.20680       -0.626934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93406023     iterations=    11 aa     0.210471         2.07338         1.97917    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76614881     iterations=    10 aa    -0.512607        0.791715       -0.485744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27257558     iterations=    11 aa     0.985437       -0.557812        0.514484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67277909     iterations=    20 aa     0.213138         1.90641         1.35104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57511002     iterations=    27 aa     0.763382        -1.06217         2.48090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10512714     iterations=    15 aa     -1.17662        0.431725       -0.231445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96429273     iterations=     9 aa     -1.89341       -0.902629        -1.25032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23665414     iterations=    13 aa     0.788253        -1.35105        -2.75202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26967185     iterations=    14 aa     -2.42438         1.62108        -1.21258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01068300     iterations=     9 aa     -1.96668        -1.41256       -0.728911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27257558     iterations=     8 aa      1.04553       -0.463846        0.687892    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76614881     iterations=    13 aa    -0.918610        -2.37953        -1.19970    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76614881     iterations=    17 aa     0.592819         3.27466         1.42457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57511002     iterations=    16 aa      1.89299         1.12737       -0.310880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26967185     iterations=    10 aa     0.541796        0.578471       -0.351036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14444998     iterations=     8 aa     0.989530        0.625247         2.45340    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76614881     iterations=     8 aa     0.180151         1.08191        -1.83496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14444998     iterations=    10 aa     0.850939         2.42128        -1.07992    
guidesymopt> BEST orientation guidesym value     -20.76614881     for aa     0.5928188936         3.274657163         1.424567468     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9114525     RMS=    0.7973134529E-02
guidesymcheck> mean and sd:         0.4483291876        0.4271322148 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.4443045750        2.4443045750       -2.9464979810
guidesymcheck> mean and sd:         0.4411803520        0.4073730704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1812807332        2.3214296451       -3.8089644404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10334 E=    -121.105694897595     steps=   69 RMS= 0.61175E-02 Markov E=    -120.911452504753     t=      632.1
guidesymopt> initial guidesym value for identity orientation=    -19.59328769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28626978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83459263     iterations=    12 aa     -1.31518       -0.634386        -2.20149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95677833     iterations=    10 aa    -0.668344        -1.00033        -2.51313    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28626978     iterations=    16 aa     -1.50041        -1.74127       -0.174438E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95638985     iterations=     9 aa     -1.58054        0.208883E-01     2.13213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05120274     iterations=     8 aa    -0.202563       -0.241874        -1.31470    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46814985     iterations=    17 aa      2.24185        0.429533       -0.692876    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46814985     iterations=    10 aa     0.603241         2.16078        0.530461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05120274     iterations=     8 aa      1.69911         2.33673       -0.238615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83791723     iterations=    15 aa     0.475297         1.13093        -1.55954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05120274     iterations=     9 aa     0.185728       -0.255169         1.31783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01836811     iterations=    14 aa    -0.995110         1.82922       -0.347429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28626978     iterations=    12 aa      1.27014        -2.29584         1.09650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95638985     iterations=    10 aa     -1.82575        -1.36562        -1.51388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65114777     iterations=     7 aa      1.45544         1.27505         1.62155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28626978     iterations=    26 aa      1.01725       -0.391869        -2.30237    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46814985     iterations=     8 aa      1.31490         1.75667        0.121063    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.46814985     iterations=    17 aa      1.56871         1.53129       -0.534275E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75982318     iterations=     8 aa     0.368949         1.39018       -0.219586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89245957     iterations=     9 aa      2.49458        -1.34672        -1.00322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28626978     iterations=    22 aa     -2.50551        0.601938        -1.03619    
guidesymopt> BEST orientation guidesym value     -20.46814985     for aa      1.568708699         1.531288469       -0.5342746261E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1056949     RMS=    0.6117542317E-02
guidesymcheck> mean and sd:         0.5209411112        0.4965088331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.5564762859        2.5564762859       -3.5960022722
guidesymcheck> mean and sd:         0.4705487473        0.3725640244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.7342931518        2.4608846830       -2.7621160165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10335 E=    -121.100794168489     steps=  152 RMS= 0.74484E-02 Markov E=    -121.105694897595     t=      632.2
guidesymopt> initial guidesym value for identity orientation=    -19.64392839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34169974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85078002     iterations=    10 aa      1.25088        -2.74488        0.647097E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01378667     iterations=     8 aa    -0.593287       -0.995721         1.32285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83225453     iterations=     8 aa     -1.48516        -1.15950        -2.12807    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34169974     iterations=    11 aa    -0.658913        0.951987         2.43997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13624986     iterations=    14 aa     0.405694         1.00678        0.324137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85793354     iterations=     9 aa     -1.31036        0.845368         1.94859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04917905     iterations=    17 aa     -3.30998        -1.34449        0.371475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04917905     iterations=    13 aa     0.973280E-01   -0.564616         1.81990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71593874     iterations=     9 aa     0.483820E-01    -1.45266       -0.330615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18413444     iterations=    21 aa    -0.893547         1.87477       -0.416289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97515364     iterations=     7 aa      1.03794       -0.700622         2.21500    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53815319     iterations=     9 aa      2.36644       -0.929487        -1.21400    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53815319     iterations=    12 aa     -1.06909        0.555949E-01    -1.62322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00543185     iterations=     8 aa     0.998275        0.119188         1.64997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68000855     iterations=    17 aa      1.96745        0.178694        -1.60173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73828261     iterations=    15 aa     -1.89761        0.557634         1.73685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77368857     iterations=    10 aa     -1.31532         1.24243         1.64886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00543185     iterations=    12 aa     -2.29762        -1.30303         1.20121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03133694     iterations=     8 aa    -0.853125        -1.84842       -0.951665    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53815319     iterations=    18 aa     -2.20627         1.79289         1.44978    
guidesymopt> BEST orientation guidesym value     -20.53815319     for aa     -2.206271532         1.792886667         1.449782368     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1007942     RMS=    0.7448414264E-02
guidesymcheck> mean and sd:         0.5154798677        0.4978498933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.8108065358        2.8108065358       -3.5945611526
guidesymcheck> mean and sd:         0.4667093418        0.3666916496 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10336 E=    -120.522678108178     steps=  114 RMS= 0.66124E-02 Markov E=    -121.100794168489     t=      632.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10337 E=    -119.985444009362     steps=   66 RMS= 0.69074E-02 Markov E=    -121.100794168489     t=      632.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10338 E=    -121.106216350077     steps=   66 RMS= 0.71475E-02 Markov E=    -121.100794168489     t=      632.4
guidesymopt> initial guidesym value for identity orientation=    -19.65935679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35972246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16806011     iterations=     8 aa     0.594057       -0.869168       -0.119502    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70953383     iterations=    12 aa     -2.31615        0.511662       -0.437290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97899104     iterations=     7 aa    -0.408867       -0.694584E-02    -2.71940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79857473     iterations=     9 aa      1.75982       -0.572640         1.79845    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63366395     iterations=    15 aa      2.32787        0.781630         1.07770    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63366395     iterations=    13 aa    -0.923234        0.285302        0.775200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99789516     iterations=    13 aa    -0.773125         1.11756        -1.31872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80025353     iterations=    11 aa      1.85071        -2.10433       -0.749155E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08973007     iterations=    10 aa      1.63589         1.83777       -0.177338E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79434725     iterations=     8 aa     0.221511        -1.59060        -2.37438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79857473     iterations=     7 aa     -1.65239        0.861847         1.50327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07089120     iterations=    10 aa    -0.555966        0.146046        -2.16842    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16806011     iterations=    12 aa    -0.277543        -1.16210        -1.61186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16896715     iterations=     7 aa     0.848353        -2.40490         1.45097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08973007     iterations=     9 aa     0.355728         2.49938        0.479596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79434725     iterations=    13 aa      1.17464        0.994259E-01    0.196895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97899104     iterations=    19 aa     -1.05681         2.68389        0.224488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65720254     iterations=     6 aa      1.28283       -0.635164        0.119810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01244503     iterations=     9 aa     -1.71338         1.43536       -0.187652E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07089120     iterations=    14 aa    -0.423387       -0.219099       -0.733794    
guidesymopt> BEST orientation guidesym value     -20.63366395     for aa      2.327867555        0.7816300602         1.077703854     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1062164     RMS=    0.7147484587E-02
guidesymcheck> mean and sd:         0.5352748382        0.5746530800 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.3005822870        2.3005822870       -2.9469772117
       4        2.9710539934        2.9710539934       -3.1119548115
guidesymcheck> suggest replacing atom        4 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10339 E=     -121.1630227544 steps=   46 RMS= 0.54954E-02                               t=      632.4
guidesymcheck> suggest replacing atom       53 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10340 E=     -120.5004891911 steps=   39 RMS= 0.66376E-02                               t=      632.5
guidesymcheck> mean and sd:         0.4536211175        0.4026099473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.2234406314        2.4320515935       -3.7920142063
guidesymcheck> new minimum improves the energy from     -121.1062164     to     -121.1630228    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10341 E=    -120.466131124959     steps=  100 RMS= 0.78721E-02 Markov E=    -121.163022754436     t=      632.5
guidesymopt> initial guidesym value for identity orientation=    -19.74521252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98811610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14933899     iterations=    12 aa     -1.06105        -1.17590        -2.46915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15947478     iterations=    16 aa     0.724968         1.20777        -1.47208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27587437     iterations=    13 aa    -0.492544        0.842779         2.03074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27587437     iterations=    11 aa     0.710208        0.434053       -0.880101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77541346     iterations=    12 aa      1.61680        -1.48891       -0.155994E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20184739     iterations=     9 aa      1.82182         1.93765        0.420345E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14933899     iterations=    11 aa    -0.494506E-01     2.11951       -0.858987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10830452     iterations=    17 aa     0.569548        0.284025        -1.47925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07026511     iterations=    11 aa     0.296671         1.06792         1.35244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77541346     iterations=    13 aa      2.12207       -0.704064        0.454765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89236679     iterations=    10 aa      1.20318         1.59312        -1.60300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05442689     iterations=     8 aa     -1.53330        -1.45500         1.01937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94863947     iterations=    11 aa     0.875983E-01     1.24310         2.57971    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05248122     iterations=    13 aa    -0.498551E-01    0.346727        -1.50682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97872342     iterations=     7 aa    -0.524378        -1.80705       -0.181134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05315252     iterations=    20 aa      1.46991       -0.268408       -0.473624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18121647     iterations=    27 aa     -2.24551        -1.30824         1.17514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77541346     iterations=    12 aa    -0.920380        0.303647        0.759948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20184739     iterations=    10 aa      2.76779       -0.419015E-02   -0.493295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14070458     iterations=    13 aa    -0.769677        -1.80218        0.227711    
guidesymopt> BEST orientation guidesym value     -20.98811610     for aa      1.630332455         1.446679907       -0.1065556998     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1630228     RMS=    0.7872116773E-02
guidesymcheck> mean and sd:         0.4137384797        0.3240104754 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.4941967279        1.4941967279       -2.9585456094
      46        1.4986001479        1.4986001479       -3.7757954764
guidesymcheck> suggest replacing atom       46 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10342 E=     -119.8377627574 steps=   41 RMS= 0.67222E-02                               t=      632.6
guidesymcheck> suggest replacing atom       38 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10343 E=     -120.1461556089 steps=   51 RMS= 0.65577E-02                               t=      632.6
guidesymcheck> mean and sd:         0.4035014750        0.2925799341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3517983388        1.3624986634       -2.7961729174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10344 E=    -119.481480039606     steps=  131 RMS= 0.71795E-02 Markov E=    -121.163022754436     t=      632.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10345 E=    -121.121829119268     steps=   61 RMS= 0.66989E-02 Markov E=    -121.163022754436     t=      632.7
guidesymopt> initial guidesym value for identity orientation=    -19.68656992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98835622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83173011     iterations=     9 aa     -1.62170         1.85172       -0.998478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18426935     iterations=     8 aa    -0.524273        -2.25624        0.408776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92526539     iterations=    12 aa      1.85817       -0.935163         2.09202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73448090     iterations=    10 aa     0.511992E-01    0.308848         2.45288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92526539     iterations=     8 aa     -1.36430         1.31470         1.69297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18426935     iterations=    10 aa    -0.236552        0.942094         1.61911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08431905     iterations=    13 aa     0.832146        0.560789        0.477354E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82497482     iterations=     6 aa    -0.159678         1.66143       -0.335960E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76532159     iterations=    10 aa      1.76166       -0.528718E-01     1.67942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73448090     iterations=     7 aa     -2.81447        0.782655       -0.151110    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98835622     iterations=    13 aa    -0.424255         2.34155        0.992505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00283443     iterations=    11 aa     0.225438        0.392755       -0.371352    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98835622     iterations=    23 aa     0.286633         2.24961        0.687787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92526539     iterations=    10 aa      1.14959        -1.38584         1.56108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96583029     iterations=    12 aa      1.42720        0.704912        0.653296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07594833     iterations=    10 aa     0.588762         2.44398        -1.07112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02744335     iterations=     9 aa    -0.346115        0.386189E-01     1.11579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18426935     iterations=    11 aa     -1.43378        -1.77623       -0.581255E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98835622     iterations=    10 aa     -1.00551       -0.195262        -1.15971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02281687     iterations=    15 aa    -0.211333E-01    -1.92400       -0.523186    
guidesymopt> BEST orientation guidesym value     -20.98835622     for aa    -0.4242548717         2.341548211        0.9925052694     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1218291     RMS=    0.6698908332E-02
guidesymcheck> mean and sd:         0.4054292815        0.3167173378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4965316176        1.4965316176       -3.7672607394
guidesymcheck> mean and sd:         0.3946598539        0.2838160460 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2534233089        1.2649442608       -3.0161421208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10346 E=    -120.392139440291     steps=  101 RMS= 0.74760E-02 Markov E=    -121.121829119268     t=      632.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10347 E=    -119.659369210777     steps=   94 RMS= 0.61860E-02 Markov E=    -121.121829119268     t=      632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10348 E=    -120.379771354262     steps=  114 RMS= 0.64926E-02 Markov E=    -121.121829119268     t=      632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10349 E=    -119.179648819885     steps=  102 RMS= 0.77347E-02 Markov E=    -121.121829119268     t=      633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10350 E=    -120.707806621331     steps=   85 RMS= 0.62424E-02 Markov E=    -121.121829119268     t=      633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10351 E=    -121.109238563825     steps=   59 RMS= 0.64466E-02 Markov E=    -121.121829119268     t=      633.1
guidesymopt> initial guidesym value for identity orientation=    -19.69362064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03730640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15147924     iterations=     8 aa     0.287053         1.16940        0.604626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90196285     iterations=    10 aa     0.687003       -0.419631         1.29914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77748037     iterations=     9 aa     -2.81890        0.475314       -0.846901E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35133180     iterations=     9 aa      1.56581         1.46668        0.436934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78496366     iterations=    14 aa    -0.228304        0.951180        -1.18413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12059807     iterations=    11 aa     -1.92712        -1.91706         1.64691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22241996     iterations=    17 aa     0.655595        0.533459       -0.449163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84276761     iterations=     7 aa     -2.21969       -0.224787       -0.298145E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78496366     iterations=    13 aa     -1.88014        -2.12860        -1.40052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03037483     iterations=     9 aa      2.37843        0.797708         1.87332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78496366     iterations=    15 aa     -1.07692        -2.39094        -1.24607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95262075     iterations=    11 aa    -0.344525E-01    -1.67413        -2.55872    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03730640     iterations=    11 aa    -0.386255       -0.889464        0.614521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83782691     iterations=     7 aa     -1.91698        -1.72596        0.814273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78496366     iterations=    13 aa    -0.707435        0.582826        0.113699E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05910978     iterations=    29 aa     -1.41585        0.676407        -1.04738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91304287     iterations=    13 aa    -0.412487        -1.80706       -0.140528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22241996     iterations=    17 aa     0.440279        0.713986        0.181327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77748037     iterations=    10 aa     -1.81366         2.33150       -0.347755    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05910978     iterations=    13 aa      1.30560        -1.40538        -1.49732    
guidesymopt> BEST orientation guidesym value     -21.03730640     for aa     0.8009926584         2.070650584        0.4184694103     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1092386     RMS=    0.6446591523E-02
guidesymcheck> mean and sd:         0.3975343041        0.3085228212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4946714603        1.4946714603       -3.7788750268
guidesymcheck> mean and sd:         0.3923424159        0.2942637484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3148174554        1.4519431240       -2.7886851500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10352 E=    -120.513358074613     steps=   84 RMS= 0.72863E-02 Markov E=    -121.109238563825     t=      633.2
guidesymopt> initial guidesym value for identity orientation=    -19.80252974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04824046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15300335     iterations=    14 aa    -0.393988        0.588296        0.533376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26510026     iterations=     9 aa    -0.657997        -1.18109        -2.15528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81906151     iterations=     8 aa      1.95615        -1.06631        0.234271    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04824046     iterations=    12 aa    -0.164572E-02    -1.05073         1.36611    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81906151     iterations=     8 aa    -0.667139        0.639596       -0.972658E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26510026     iterations=    11 aa     0.519570       -0.938301       -0.376022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37810513     iterations=    13 aa     -1.45299        -1.87954       -0.958340E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94869833     iterations=     9 aa      2.15994         1.40701       -0.534983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06904066     iterations=     8 aa    -0.514151        -1.37592         2.52626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81906151     iterations=     7 aa    -0.948009       -0.959076         2.70267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44673683     iterations=    10 aa     0.813933        -2.34909        0.980373    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04824046     iterations=    12 aa     -1.10374        0.797737        -2.58986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86932611     iterations=    11 aa    -0.444070        -3.04684        0.373652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03413990     iterations=    12 aa      1.99007        0.109976        -2.45238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44673683     iterations=     6 aa    -0.221373        -2.32230        0.587673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26510026     iterations=    11 aa    -0.353089         2.11681       -0.659840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23978097     iterations=    11 aa     0.428436        0.464239       -0.676356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44673683     iterations=    10 aa    -0.570534        0.956630         2.20378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44673683     iterations=    10 aa     0.308113        0.838203        0.574508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10607188     iterations=     6 aa     0.901342        -1.72443        0.882488    
guidesymopt> BEST orientation guidesym value     -21.04824046     for aa    -0.1645718403E-02    -1.050726039         1.366106448     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5133581     RMS=    0.7286314504E-02
guidesymcheck> mean and sd:         0.4115147859        0.3516214720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4867573941        1.4867573941       -2.7655739134
guidesymcheck> mean and sd:         0.4205156465        0.3655332421 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5198674099        1.5854305493       -3.8076366323
      10        1.5631605957        2.8890489957       -2.5675302173
guidesymcheck> suggest replacing atom       10 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10353 E=     -120.0965771253 steps=   72 RMS= 0.72422E-02                               t=      633.2
guidesymcheck> suggest replacing atom       46 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10354 E=     -119.2267407384 steps=   86 RMS= 0.70314E-02                               t=      633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10355 E=    -119.934399826120     steps=   91 RMS= 0.79598E-02 Markov E=    -120.513358074613     t=      633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10356 E=    -120.290027316114     steps=  132 RMS= 0.63007E-02 Markov E=    -120.513358074613     t=      633.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10357 E=    -119.470079909372     steps=   83 RMS= 0.45220E-02 Markov E=    -120.513358074613     t=      633.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10358 E=    -119.015820545579     steps=  214 RMS= 0.69908E-02 Markov E=    -120.513358074613     t=      633.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10359 E=    -120.122891304227     steps=  101 RMS= 0.65553E-02 Markov E=    -120.513358074613     t=      633.6
guidesymopt> initial guidesym value for identity orientation=    -19.88885604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60410311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05128911     iterations=    21 aa     0.679520         2.42855        -1.62636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53428810     iterations=     7 aa    -0.948101       -0.841097         2.63382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04534837     iterations=     9 aa      1.33485         1.86705         1.34294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35232942     iterations=    17 aa    -0.934318         2.02370       -0.466980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29584424     iterations=     9 aa     -2.49110        0.120810       -0.896869    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60410311     iterations=     8 aa      1.02800       -0.959318         2.78104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22289983     iterations=    19 aa      1.00894       -0.276265        -1.50645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29584424     iterations=    13 aa    -0.756010        -2.20132        0.362250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35232942     iterations=    12 aa     -1.79665         1.25591        0.123887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17510630     iterations=     8 aa      1.39629       -0.165076        -1.86170    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60410311     iterations=    12 aa     0.265632         2.27746        0.674049    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60410311     iterations=    13 aa      2.39694       -0.262665       -0.986776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26008418     iterations=     9 aa     -2.91491        0.787372         1.10722    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60410311     iterations=     7 aa    -0.409428       -0.855722        0.537304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22818222     iterations=     8 aa      2.08324       -0.283354       -0.696522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19522119     iterations=    10 aa      2.95813       -0.380925        0.237947    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60410311     iterations=    18 aa      1.36247         1.73570        0.793209E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.60410311     iterations=    14 aa     -1.07247        0.112819        -1.72127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53428810     iterations=     9 aa      2.38126        0.713795         1.00882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53428810     iterations=    10 aa    -0.911798       -0.968718         2.78366    
guidesymopt> BEST orientation guidesym value     -20.60410311     for aa     -1.072471805        0.1128192276        -1.721268955     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1228913     RMS=    0.6555259570E-02
guidesymcheck> mean and sd:         0.4910137653        0.3379193933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5263871684        1.5263871684       -3.5467669063
guidesymcheck> mean and sd:         0.4939673057        0.3600005940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7710604299        2.6201577489       -3.4275782870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10360 E=    -119.949946027508     steps=  101 RMS= 0.77119E-02 Markov E=    -120.122891304227     t=      633.7
guidesymopt> initial guidesym value for identity orientation=    -19.64510224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54264619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10285361     iterations=     9 aa     -2.37652       -0.254089        0.888194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47336552     iterations=    10 aa    -0.950437        0.162317E-02     1.42892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47336552     iterations=     8 aa      2.34120         1.19795         1.14839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72743718     iterations=    16 aa     0.978721       -0.843883       -0.873427    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54264619     iterations=    15 aa     -1.01002       -0.185215E-01    -1.47083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97899545     iterations=    31 aa      2.10629        -2.24419        0.347361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97899545     iterations=     6 aa     0.290635       -0.115205        -2.63664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14099412     iterations=    10 aa     -1.33222       -0.546538        0.191917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05777554     iterations=     9 aa     0.924250        0.836003       -0.439225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00220148     iterations=     8 aa    -0.113226        -2.21279         2.12611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21142880     iterations=     9 aa      1.59569        -2.07226         1.25069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99204863     iterations=     8 aa     0.374194         1.17270        -1.21307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99204863     iterations=    12 aa     0.219402         1.18137       -0.994913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10285361     iterations=    13 aa     0.979891         2.37670        -1.19071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97899545     iterations=     9 aa     -1.98907        -2.12972       -0.431228E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47336552     iterations=    10 aa     -1.35966        -2.31661        -1.20473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00264841     iterations=    16 aa    -0.365091        -1.22286         1.12516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72439465     iterations=     8 aa     0.757109         1.98479        -1.87542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86469265     iterations=     9 aa     0.519980        -1.33394       -0.254714    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54264619     iterations=    15 aa    -0.998073       -0.591793E-01    -1.39631    
guidesymopt> BEST orientation guidesym value     -20.54264619     for aa    -0.7993797330       -0.4649435742       -0.5348401943     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9499460     RMS=    0.7711902348E-02
guidesymcheck> mean and sd:         0.5071974753        0.3985712376 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4855841767        0.3775867399 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6575253998        2.4441389421       -3.4838354830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10361 E=    -119.910531800888     steps=   80 RMS= 0.61830E-02 Markov E=    -119.949946027508     t=      633.8
guidesymopt> initial guidesym value for identity orientation=    -19.91100387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50282243    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37509357     iterations=    24 aa    -0.199075       -0.980624         1.00009    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89493532     iterations=     9 aa     0.683124       -0.522641         1.51776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88631543     iterations=    11 aa      1.99266       -0.775913         1.73099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00438354     iterations=    11 aa     -1.40633         2.55403        0.379992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40594562     iterations=    12 aa    -0.942640        -2.06102        0.243109    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86855840     iterations=     7 aa    -0.376419         1.93764        -1.89665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06285650     iterations=     7 aa      2.61137        0.556785E-01   -0.746183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02698598     iterations=     8 aa     0.303141        -1.41583        -1.46495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67054376     iterations=     9 aa     0.261369       -0.902978       -0.825423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24201851     iterations=    14 aa     -2.77166       -0.556564       -0.377948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04786913     iterations=     9 aa     -1.30402        -1.43507       -0.195274    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67054376     iterations=    16 aa     0.772238       -0.502678        0.496760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73630760     iterations=    11 aa     0.524742        0.315512E-01     1.73806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16723620     iterations=    10 aa     -2.35427       -0.514471        -1.27766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04786913     iterations=     8 aa    -0.690443         1.27305         1.85993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00438354     iterations=     9 aa      1.47821         2.39745       -0.688888E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00438354     iterations=     9 aa     0.157906         2.82467        0.159696    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67054376     iterations=     8 aa      1.41212         2.21185        -1.23697    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37509357     iterations=    12 aa    -0.932760       -0.334117       -0.889011    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67054376     iterations=    17 aa     0.789540       -0.479949        0.553973    
guidesymopt> BEST orientation guidesym value     -20.67054376     for aa      1.412119210         2.211846490        -1.236968958     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9105318     RMS=    0.6182971825E-02
guidesymcheck> mean and sd:         0.4332839192        0.3250968849 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4154690470        1.4154690470       -3.5531412217
      12        1.6430088237        1.6430088237       -3.8085547997
guidesymcheck> suggest replacing atom       12 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10362 E=     -118.8808466520 steps=  143 RMS= 0.74408E-02                               t=      633.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10363 E=     -119.6272287865 steps=   58 RMS= 0.71223E-02                               t=      633.9
guidesymcheck> mean and sd:         0.4282786502        0.3097739486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5767038913        2.4344454760       -3.7755916026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10364 E=    -119.053980150459     steps=   94 RMS= 0.73178E-02 Markov E=    -119.910531800888     t=      634.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10365 E=    -118.277055864048     steps=   77 RMS= 0.61055E-02 Markov E=    -119.910531800888     t=      634.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10366 E=    -119.993388566038     steps=  107 RMS= 0.70765E-02 Markov E=    -119.910531800888     t=      634.1
guidesymopt> initial guidesym value for identity orientation=    -19.92662608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62486500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08737404     iterations=    12 aa     -1.30574         1.15006        0.367325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17944296     iterations=    11 aa     -1.07142        -2.50890        0.192534    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64672786     iterations=     9 aa      1.32650         1.75083        0.146728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70195495     iterations=     9 aa      1.13382        0.380580         2.22472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32404886     iterations=    11 aa     -1.48198        0.460763       -0.972416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64672786     iterations=    14 aa      1.25366         1.80718        0.193676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62486500     iterations=    11 aa      2.13331       -0.758028        0.450401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28658089     iterations=     9 aa     0.975683       -0.669590       -0.364739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01382606     iterations=     8 aa     0.674055       -0.784480        0.855783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01788692     iterations=    10 aa    -0.992073         3.21254        0.115564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28204509     iterations=     9 aa    -0.944972        -1.60842        0.556240E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32383447     iterations=    15 aa     -1.00862        0.619863         1.10236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32404886     iterations=     8 aa    -0.349194        -1.69755         1.67045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28658089     iterations=     8 aa     -1.58457        -1.71977         1.46407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02104840     iterations=     8 aa     -1.40044       -0.376579        -1.17911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08727077     iterations=     8 aa    -0.772175       -0.792671       -0.894764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06196165     iterations=     7 aa      1.21317        -1.02379         1.18363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16919171     iterations=     9 aa    -0.566599       -0.618489        -2.78849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32404886     iterations=    11 aa      1.69065       -0.323770E-01   -0.486242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43128016     iterations=     7 aa    -0.256746        -2.46209        0.784317    
guidesymopt> BEST orientation guidesym value     -20.70195495     for aa      1.133817012        0.3805800488         2.224724246     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9933886     RMS=    0.7076499380E-02
guidesymcheck> mean and sd:         0.4772745246        0.4153199544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9139967186        1.9139967186       -3.8340556473
guidesymcheck> mean and sd:         0.4522582674        0.3600148211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5530168303        1.8495221527       -3.3925196309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10367 E=    -120.627672951943     steps=  168 RMS= 0.68759E-02 Markov E=    -119.993388566038     t=      634.2
guidesymopt> initial guidesym value for identity orientation=    -19.83895333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45044876    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45044876     iterations=    12 aa    -0.147904         1.02311         2.00929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15804704     iterations=    10 aa      1.03374        -1.29405        0.484933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10721338     iterations=    10 aa    -0.508916        -1.43396        -1.33412    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54712578     iterations=    15 aa     -1.01445         1.28421        -2.98266    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62826999     iterations=    11 aa      2.08327       -0.856709        0.355222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54712578     iterations=    18 aa      2.30556       -0.165037E-01   -0.918265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26608365     iterations=    12 aa     -1.49289       -0.251857       -0.878578E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10721338     iterations=    13 aa     0.935472        -1.03662        0.439637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27378684     iterations=     9 aa     0.104676         1.31227         1.36354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22023388     iterations=    22 aa    -0.804741       -0.241863        -1.83893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13858979     iterations=     9 aa     0.786213         1.21416         1.89084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14448422     iterations=    17 aa    -0.154049        0.132317        0.507960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22023388     iterations=     8 aa    -0.128773       -0.710193        0.252588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35435308     iterations=    10 aa    -0.444165         1.12382         1.74737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89215050     iterations=    12 aa     -1.54668       -0.374160        -2.47374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03180973     iterations=     7 aa    -0.603976       -0.654289        -2.84995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29343087     iterations=    18 aa     -1.88876        -1.03434         1.12675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43386850     iterations=     9 aa    -0.204264        -1.03778        -1.54176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25855984     iterations=     7 aa     -2.31858        0.123535        0.312106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94069785     iterations=    10 aa      2.39887         1.29604        -1.19082    
guidesymopt> BEST orientation guidesym value     -20.62826999     for aa      2.083274499       -0.8567092756        0.3552224136     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6276730     RMS=    0.6875871630E-02
guidesymcheck> mean and sd:         0.4226219041        0.2685664032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4203022679        0.2661499961 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10368 E=    -119.940391004525     steps=   93 RMS= 0.49672E-02 Markov E=    -120.627672951943     t=      634.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10369 E=    -118.996325400784     steps=   67 RMS= 0.70901E-02 Markov E=    -120.627672951943     t=      634.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10370 E=    -119.190492511646     steps=   84 RMS= 0.57347E-02 Markov E=    -120.627672951943     t=      634.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10371 E=    -120.745193706733     steps=   74 RMS= 0.66724E-02 Markov E=    -120.627672951943     t=      634.4
guidesymopt> initial guidesym value for identity orientation=    -19.95520778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54562201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91303152     iterations=    19 aa    -0.595512         1.12385        -1.57570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54562201     iterations=    16 aa    -0.607557       -0.726233       -0.665437E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22740802     iterations=    13 aa      1.56605        0.653559        -1.56386    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59981559     iterations=    11 aa    -0.781965        0.464043        0.222543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13435438     iterations=     9 aa     0.577896        -1.46815        0.290525E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26621739     iterations=     9 aa      1.34865        0.951988        0.434560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84339472     iterations=     6 aa     0.164479E-01   -0.970199         2.79083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06580451     iterations=    11 aa      1.02629        0.857161         1.25872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26621739     iterations=     9 aa     -1.08071        -1.11989        0.753829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13192603     iterations=     9 aa     0.670358       -0.387672E-01     1.60807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26621739     iterations=    12 aa     -1.44235       -0.442717       -0.527964E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31805441     iterations=    12 aa      1.19348       -0.548213         2.78822    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59981559     iterations=    11 aa    -0.491129        -2.47221        -1.10160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34457620     iterations=    10 aa     -1.96925        0.199347E-01    0.660920    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59981559     iterations=    11 aa    -0.966333        0.229779E-01     1.17033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13435438     iterations=     8 aa     0.516695        -1.49083       -0.357648E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59981559     iterations=    10 aa    -0.978623       -0.617738         2.22777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02153700     iterations=    16 aa      2.59601       -0.427832       -0.582916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31805441     iterations=    12 aa     0.662282       -0.829239         1.97914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31096399     iterations=    12 aa     0.973827       -0.132822        -1.80841    
guidesymopt> BEST orientation guidesym value     -20.59981559     for aa    -0.9786233227       -0.6177378797         2.227769332     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7451937     RMS=    0.6672390983E-02
guidesymcheck> mean and sd:         0.4366875899        0.2924030547 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4405248923        0.3201605773 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10372 E=    -119.975133797221     steps=  146 RMS= 0.74561E-02 Markov E=    -120.745193706733     t=      634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10373 E=    -119.561998727215     steps=  115 RMS= 0.63876E-02 Markov E=    -120.745193706733     t=      634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10374 E=    -119.333111001265     steps=   85 RMS= 0.66589E-02 Markov E=    -120.745193706733     t=      634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10375 E=    -119.598984416643     steps=  109 RMS= 0.75240E-02 Markov E=    -120.745193706733     t=      634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10376 E=    -119.694669328162     steps=  107 RMS= 0.68693E-02 Markov E=    -120.745193706733     t=      634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10377 E=    -120.745235063653     steps=   69 RMS= 0.57208E-02 Markov E=    -120.745193706733     t=      634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10378 E=    -120.659908289693     steps=   98 RMS= 0.79940E-02 Markov E=    -120.745235063653     t=      634.9
guidesymopt> initial guidesym value for identity orientation=    -20.13136902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43804255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33693320     iterations=     9 aa     0.609892         1.85161        -1.07950    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68098712     iterations=     8 aa    -0.692035E-02   -0.934232        -1.23905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27861989     iterations=    20 aa     0.443074         1.89671         2.18784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32987202     iterations=     7 aa     0.155946         1.13178       -0.956810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29987439     iterations=    11 aa    -0.131810        0.284243        -1.24241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77522423     iterations=    16 aa     -2.38541        0.546436        -1.11149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67699875     iterations=     9 aa    -0.532404        -1.59361        -2.33711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71947379     iterations=    21 aa     -2.27316       -0.538861         1.10137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53900067     iterations=    15 aa     0.137385        -2.00524         1.91972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24120354     iterations=    19 aa    -0.567052         1.77260        -1.60686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71947379     iterations=    11 aa      1.17522        0.441442         1.97404    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86472914     iterations=    18 aa      1.00561        -2.00260       -0.436472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77696851     iterations=    22 aa     -1.03196       -0.184755        -1.40519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77696851     iterations=    14 aa     -1.91066         1.87305         1.36936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71947379     iterations=     9 aa    -0.488519E-01    -1.16219        -1.56073    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86472914     iterations=    10 aa     0.735632E-01     1.07248        -1.70440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53900067     iterations=    15 aa     -1.60914        0.360740       -0.849015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77522423     iterations=    17 aa      1.10682       -0.809487        -2.62215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77522423     iterations=     9 aa     -1.00437        0.994320         2.71408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71947379     iterations=    14 aa     -1.96433        0.836717        0.408133    
guidesymopt> BEST orientation guidesym value     -20.86472914     for aa      1.005605296        -2.002600205       -0.4364721005     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6599083     RMS=    0.7993993767E-02
guidesymcheck> mean and sd:         0.4219066917        0.2620922993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3280308371        1.3280308371       -3.5590434203
guidesymcheck> mean and sd:         0.4097598343        0.2432456342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.1912071614        1.5909293313       -3.6261493773
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10379 E=    -120.193319016649     steps=   76 RMS= 0.77761E-02 Markov E=    -120.659908289693     t=      635.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10380 E=    -120.596523816765     steps=   60 RMS= 0.75569E-02 Markov E=    -120.659908289693     t=      635.0
guidesymopt> initial guidesym value for identity orientation=    -20.01860710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67885351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33693856     iterations=     9 aa     -1.13842       -0.512141       -0.449227    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81698662     iterations=    10 aa    -0.590102       -0.694873       -0.184357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22625425     iterations=    13 aa     -1.10214        0.591775         2.30215    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81698662     iterations=    14 aa    -0.915643       -0.318967        -1.16837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22625425     iterations=    13 aa     0.205627        0.936694       -0.335165E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67885351     iterations=     6 aa      1.14018        0.502546         2.02084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39825674     iterations=    10 aa      1.08345       -0.860604        0.738154    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81698662     iterations=    15 aa     0.526762       -0.975065         2.01849    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81698662     iterations=    10 aa    -0.140584         2.32706        0.704221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43344394     iterations=     7 aa    -0.115114        -1.35522       -0.197384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39410217     iterations=     7 aa     0.163458        0.898337        -2.54321    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92144381     iterations=    14 aa      1.12458       -0.563770        -2.37553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42062057     iterations=    13 aa     0.322030         2.58824        0.668703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56244467     iterations=    15 aa     0.349201        -2.11200         1.96497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34196035     iterations=     9 aa     0.278935         2.98233       -0.290365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66913801     iterations=    20 aa     -1.52277        -2.32312         1.42861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33693856     iterations=    14 aa      1.03576         1.62819        0.435137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30317038     iterations=     8 aa      2.26926        -1.07270        0.688759    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33282156     iterations=    12 aa     -2.51071       -0.974998        -1.66197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61079576     iterations=    11 aa     0.358046        -1.21690        -1.28503    
guidesymopt> BEST orientation guidesym value     -20.92144381     for aa      1.124576468       -0.5637697253        -2.375529019     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5965238     RMS=    0.7556918842E-02
guidesymcheck> mean and sd:         0.4421554887        0.3141514904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4033814104        1.4033814104       -2.8368947837
guidesymcheck> mean and sd:         0.4337121207        0.2917334271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10381 E=    -119.779473918864     steps=   94 RMS= 0.75547E-02 Markov E=    -120.596523816765     t=      635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10382 E=    -119.954164487509     steps=   94 RMS= 0.71684E-02 Markov E=    -120.596523816765     t=      635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10383 E=    -119.941404795152     steps=   75 RMS= 0.68799E-02 Markov E=    -120.596523816765     t=      635.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10384 E=    -120.369718007966     steps=  132 RMS= 0.50194E-02 Markov E=    -120.596523816765     t=      635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10385 E=    -118.093918221741     steps=   79 RMS= 0.64344E-02 Markov E=    -120.596523816765     t=      635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10386 E=    -119.755572407719     steps=  122 RMS= 0.69993E-02 Markov E=    -120.596523816765     t=      635.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10387 E=    -119.520870180867     steps=  128 RMS= 0.71153E-02 Markov E=    -120.596523816765     t=      635.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10388 E=    -121.041391988223     steps=  113 RMS= 0.78843E-02 Markov E=    -120.596523816765     t=      635.5
guidesymopt> initial guidesym value for identity orientation=    -20.19420144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93924283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52330579     iterations=     9 aa      1.47870        -1.69401         1.59044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56412205     iterations=    15 aa      1.49454        0.153281       -0.338306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04669816     iterations=    13 aa     0.933789       -0.461702         1.56955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52960631     iterations=    10 aa     0.442764E-01   -0.290923        -1.24381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23948375     iterations=    11 aa      1.60014        -1.21513        0.845972    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93924283     iterations=     9 aa      1.65315        -2.08118         1.25543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48440633     iterations=    10 aa     0.830747E-01    -2.26111         1.54301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48440633     iterations=    11 aa     -1.25830         2.03756        -1.71242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31638896     iterations=     9 aa    -0.206344        -2.83110       -0.533599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23948375     iterations=    10 aa     -2.33571       -0.879622        -1.75509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52960631     iterations=     9 aa     0.299639E-01   -0.296060        -1.34339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84051805     iterations=    12 aa      1.11724       -0.114567         1.17799    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93924283     iterations=    10 aa     0.213595        0.906560        0.808444    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93924283     iterations=    17 aa    -0.847024E-01    0.985805         1.39233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48440633     iterations=    15 aa    -0.170184         1.61227         2.14842    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97769589     iterations=     9 aa     -1.05184        0.913822E-01    0.809429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39437082     iterations=     9 aa     0.321348         2.63838        0.667878    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39437082     iterations=    10 aa     0.205420         2.66546        0.695916    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97769589     iterations=    29 aa     0.619040         1.32529        -2.59175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41681637     iterations=    10 aa    -0.335197        -1.65867        -2.05931    
guidesymopt> BEST orientation guidesym value     -20.97769589     for aa     -1.051839515        0.9138219611E-01    0.8094292890     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0413920     RMS=    0.7884318151E-02
guidesymcheck> mean and sd:         0.4362711042        0.3051457281 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367728303        0.3337436440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7246591310        2.8457615235       -3.5616591422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10389 E=    -118.679866419073     steps=   69 RMS= 0.62557E-02 Markov E=    -121.041391988223     t=      635.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10390 E=    -119.701329911716     steps=  196 RMS= 0.68209E-02 Markov E=    -121.041391988223     t=      635.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10391 E=    -121.022596220917     steps=   55 RMS= 0.55402E-02 Markov E=    -121.041391988223     t=      635.7
guidesymopt> initial guidesym value for identity orientation=    -20.10822737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66559707    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66559707     iterations=    12 aa      2.40081        0.115402        -1.03481    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71381462     iterations=    17 aa    -0.135959        -1.20916        -1.64494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54738959     iterations=    20 aa     0.444362        -2.21070        -2.41574    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71381462     iterations=    22 aa     -2.23298       -0.142757        0.968444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15702735     iterations=    17 aa     -2.62809       -0.834278        -1.63659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08590499     iterations=     8 aa     -1.26684        -1.37777       -0.954422    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82581165     iterations=    12 aa     0.380928        -2.37525        0.828363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66559707     iterations=     9 aa     0.759044         2.05470        0.220522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27705234     iterations=    11 aa     0.899435E-01    0.219071         1.77207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42828928     iterations=     8 aa     0.760378         1.04061       -0.186027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71381462     iterations=    15 aa    -0.689689         2.01515       -0.579543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28822771     iterations=     9 aa     -1.06262         2.48749       -0.612606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42828928     iterations=    11 aa     -1.96563       -0.450663        -1.10825    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90291777     iterations=    18 aa     0.303725        -2.29070        -1.02114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23814026     iterations=     7 aa      1.85297        0.311358        -1.24967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38555121     iterations=     6 aa    -0.945300         2.36548        -1.85893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54738959     iterations=     8 aa    -0.964053        -1.46096         1.01829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28822771     iterations=     9 aa     0.568662       -0.997333E-01    0.239154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66559707     iterations=    15 aa     -1.67390         1.93900         1.26952    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90291777     iterations=    19 aa     0.331807         1.29640        -2.28550    
guidesymopt> BEST orientation guidesym value     -20.90291777     for aa     0.3318072613         1.296401719        -2.285501026     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0225962     RMS=    0.5540204324E-02
guidesymcheck> mean and sd:         0.4351524902        0.3234138930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7113277471        1.7113277471       -3.4558167331
guidesymcheck> mean and sd:         0.4316706948        0.3543341289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.2376410936        3.9489688408       -3.4558167331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10392 E=    -119.690997688972     steps=  203 RMS= 0.64871E-02 Markov E=    -121.022596220917     t=      635.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10393 E=    -121.022257403132     steps=   84 RMS= 0.64364E-02 Markov E=    -121.022596220917     t=      636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10394 E=    -121.022884034032     steps=   76 RMS= 0.46158E-02 Markov E=    -121.022257403132     t=      636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10395 E=    -120.825542678019     steps=   63 RMS= 0.72417E-02 Markov E=    -121.022884034032     t=      636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10396 E=    -120.901290853515     steps=  138 RMS= 0.75637E-02 Markov E=    -121.022884034032     t=      636.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10397 E=    -120.930644893609     steps=   69 RMS= 0.74515E-02 Markov E=    -121.022884034032     t=      636.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10398 E=    -119.765375973562     steps=   92 RMS= 0.73444E-02 Markov E=    -121.022884034032     t=      636.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10399 E=    -120.162122276867     steps=   95 RMS= 0.50366E-02 Markov E=    -121.022884034032     t=      636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10400 E=    -119.196187258956     steps=   73 RMS= 0.72582E-02 Markov E=    -121.022884034032     t=      636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10401 E=    -119.256954327003     steps=   88 RMS= 0.57136E-02 Markov E=    -121.022884034032     t=      636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10402 E=    -120.069120258547     steps=  105 RMS= 0.66495E-02 Markov E=    -121.022884034032     t=      636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10403 E=    -120.260079935409     steps=   83 RMS= 0.75874E-02 Markov E=    -121.022884034032     t=      636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10404 E=    -120.320012634239     steps=   90 RMS= 0.65704E-02 Markov E=    -121.022884034032     t=      636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10405 E=    -121.022844784814     steps=   51 RMS= 0.44039E-02 Markov E=    -121.022884034032     t=      636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10406 E=    -120.870478884748     steps=   72 RMS= 0.65861E-02 Markov E=    -121.022844784814     t=      636.6
guidesymopt> initial guidesym value for identity orientation=    -20.04384705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72698124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06858660     iterations=    10 aa      1.80669       -0.135454       -0.412248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23555483     iterations=     5 aa      2.43527        0.642349       -0.271083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48443532     iterations=    12 aa     -1.65999        0.241542       -0.697455    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85520784     iterations=    13 aa     0.451225        0.848612        0.404112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19167188     iterations=     8 aa      1.62656        -1.94306        -1.88578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15413578     iterations=    10 aa     0.305010         1.60296         2.13142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22636336     iterations=    22 aa     0.393388       -0.208215        -2.44705    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93549142     iterations=    24 aa     0.283106E-01     1.23081        -1.88343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72698124     iterations=    16 aa     -1.48133         1.96103         1.31995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48443532     iterations=    10 aa      1.12356        -1.51022        -1.89339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79832918     iterations=    10 aa     0.969099         1.11438         2.77025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22636336     iterations=    13 aa     -2.82004        0.817649       -0.433861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39815133     iterations=    12 aa     0.929124E-01   -0.321779       -0.978200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72698124     iterations=     8 aa     -1.31175        0.418417        -2.32180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79832918     iterations=    20 aa     -1.72231         1.30851        0.746505E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85520784     iterations=    16 aa     0.534154        0.792730        0.211873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33465126     iterations=    15 aa     -1.92723       -0.170646        -2.35093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79832918     iterations=     8 aa     0.603485       -0.779117       -0.362301    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93549142     iterations=    27 aa     -3.52040       -0.783641        -1.41158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85520784     iterations=    17 aa     0.950483        0.310699        -1.00671    
guidesymopt> BEST orientation guidesym value     -20.93549142     for aa     -3.520402810       -0.7836413754        -1.411576246     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8704789     RMS=    0.6586071156E-02
guidesymcheck> mean and sd:         0.4223871536        0.2891822168 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4074612500        0.2674497711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10407 E=    -121.021806591702     steps=   60 RMS= 0.74857E-02 Markov E=    -120.870478884748     t=      636.7
guidesymopt> initial guidesym value for identity orientation=    -20.12464277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37009664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75966549     iterations=    11 aa     -2.36034       -0.168545       -0.832921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17020701     iterations=    20 aa    -0.682328        -1.65074       -0.457416    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85170705     iterations=    13 aa    -0.105583         1.14435        -1.69553    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34149089     iterations=     7 aa      1.20129       -0.790342        -1.58537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31110465     iterations=     9 aa    -0.674062         1.88417        -1.57351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22065846     iterations=     8 aa    -0.551828       -0.339189       -0.241621E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98153214     iterations=    11 aa     -1.90372       -0.541892        -1.42703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34209266     iterations=    12 aa     -1.43275       -0.736594         1.02470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37111323     iterations=    13 aa     -1.63032       -0.185257       -0.284612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75966549     iterations=    11 aa     -2.03604       -0.984482       -0.448951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34149089     iterations=     9 aa     -1.78229         1.05285        -1.17002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52927613     iterations=     8 aa     -2.08588       -0.435216E-01    -1.34296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59540862     iterations=    14 aa      2.31055        0.217180        -1.03575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21920103     iterations=    16 aa     -1.03903        -1.00407       -0.413271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59540862     iterations=     9 aa      2.41746       -0.943351        -1.42973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66010616     iterations=     8 aa     0.526433E-01     2.33434       -0.736823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75966549     iterations=     7 aa     -1.37416        -1.74826        0.451330E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31507139     iterations=     6 aa     0.240883       -0.522120        -1.89754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75966549     iterations=    13 aa    -0.918600        -2.04455        0.311516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30907905     iterations=     7 aa    -0.438522        0.659483E-01     1.04871    
guidesymopt> BEST orientation guidesym value     -20.85170705     for aa    -0.1055833267         1.144354867        -1.695527828     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0218066     RMS=    0.7485744482E-02
guidesymcheck> mean and sd:         0.4351845450        0.3040482216 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4165571417        0.2802343785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10408 E=    -120.247332106540     steps=  170 RMS= 0.61093E-02 Markov E=    -121.021806591702     t=      636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10409 E=    -119.565902669596     steps=   76 RMS= 0.73538E-02 Markov E=    -121.021806591702     t=      636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10410 E=    -119.877100575151     steps=   92 RMS= 0.69909E-02 Markov E=    -121.021806591702     t=      636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10411 E=    -120.402941373318     steps=   88 RMS= 0.77439E-02 Markov E=    -121.021806591702     t=      636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10412 E=    -120.217011507338     steps=   71 RMS= 0.79735E-02 Markov E=    -121.021806591702     t=      637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10413 E=    -119.996172893699     steps=  106 RMS= 0.75763E-02 Markov E=    -121.021806591702     t=      637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10414 E=    -119.652158785975     steps=   81 RMS= 0.63040E-02 Markov E=    -121.021806591702     t=      637.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10415 E=    -119.792681364690     steps=  149 RMS= 0.64335E-02 Markov E=    -121.021806591702     t=      637.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10416 E=    -121.022009168438     steps=   53 RMS= 0.76862E-02 Markov E=    -121.021806591702     t=      637.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10417 E=    -120.550916861535     steps=   96 RMS= 0.61912E-02 Markov E=    -121.022009168438     t=      637.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10418 E=    -119.016581338002     steps=   81 RMS= 0.51169E-02 Markov E=    -121.022009168438     t=      637.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10419 E=    -120.775050623121     steps=   80 RMS= 0.58679E-02 Markov E=    -121.022009168438     t=      637.3
guidesymopt> initial guidesym value for identity orientation=    -20.08729382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69219801    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69219801     iterations=     7 aa     0.406965        -1.10492         1.74406    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70037947     iterations=    13 aa    -0.777227         2.07148       -0.558010    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04599786     iterations=    14 aa     0.216059        -1.44962       -0.675344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46387370     iterations=    10 aa     -1.84742       -0.137209E-01   -0.547615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69219801     iterations=     9 aa      1.05011       -0.965520         2.54428    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88116192     iterations=     9 aa    -0.999713        0.282676        0.480650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40866519     iterations=    24 aa    -0.846173        0.741317        0.374687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70037947     iterations=    30 aa      1.08149        0.729523         2.35518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46387370     iterations=    10 aa     -1.10790         2.12190        -1.86769    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88116192     iterations=    11 aa    -0.866848        0.552346       -0.501532E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24144339     iterations=    13 aa     -1.65941         1.02031        0.744845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69219801     iterations=     9 aa     0.671450        -1.07346         2.09997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21456243     iterations=     8 aa     -1.58826       -0.811571        0.859740    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70037947     iterations=     8 aa     0.860942       -0.489547        0.375914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20642271     iterations=     8 aa     0.443148       -0.517950        -1.33841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71144041     iterations=    12 aa     0.210274         2.25234        -1.13137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21456243     iterations=    11 aa     -1.44219         1.01282       -0.738318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69219801     iterations=    19 aa     -1.22141         1.06254        -2.89658    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88116192     iterations=    20 aa     -1.07328        0.123557E-01    0.958447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71144041     iterations=    10 aa    -0.359240E-01    -1.24314        -1.57987    
guidesymopt> BEST orientation guidesym value     -20.88116192     for aa    -0.9997129818        0.2826759747        0.4806497060     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7750506     RMS=    0.5867884304E-02
guidesymcheck> mean and sd:         0.4509033787        0.3220474325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5162239522        1.5162239522       -3.4050858859
guidesymcheck> mean and sd:         0.4558396336        0.3267416907 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10420 E=    -120.705394665399     steps=  119 RMS= 0.78360E-02 Markov E=    -120.775050623121     t=      637.4
guidesymopt> initial guidesym value for identity orientation=    -19.99124721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71738776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27733358     iterations=     8 aa     -2.86504        0.128539        0.276214    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83531813     iterations=    12 aa      1.16911        -1.90610       -0.500615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09470047     iterations=    18 aa    -0.158181        -2.19042         1.92708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27733358     iterations=    13 aa     -2.11979         1.85769       -0.196526E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71738776     iterations=     9 aa      2.02824        0.816247       -0.668589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09470047     iterations=    12 aa      1.08692        -1.24647        -1.50918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71738776     iterations=    15 aa    -0.932157       -0.512078       -0.818100    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83531813     iterations=    24 aa    -0.151748         1.05876        -1.57024    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83531813     iterations=    14 aa     0.510886         1.21080        -2.51386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09470047     iterations=    13 aa     0.687458        -1.71331        -1.98958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66090495     iterations=    17 aa     0.952817        0.237040        -1.16765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16777550     iterations=     8 aa     -1.63024        -1.02238        -1.85914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32427191     iterations=     9 aa      1.15654        -1.79507         1.37843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27676919     iterations=    14 aa     0.518377         1.30458        0.270224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66090495     iterations=    19 aa      1.10727       -0.408839        -2.23999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73313211     iterations=     7 aa      1.03068        0.814410         2.52103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71738776     iterations=    10 aa      1.59619         1.40041       -0.277535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09470047     iterations=    14 aa    -0.794733         1.93937        -1.78404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71738776     iterations=    10 aa      1.38225         1.59833       -0.113851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04246143     iterations=    16 aa    -0.885344         1.49769        -1.96515    
guidesymopt> BEST orientation guidesym value     -20.83531813     for aa    -0.1517484702         1.058761738        -1.570244606     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7053947     RMS=    0.7836001045E-02
guidesymcheck> mean and sd:         0.4086929623        0.2515533266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4170006053        0.2563394558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10421 E=    -120.236212343368     steps=  102 RMS= 0.75164E-02 Markov E=    -120.705394665399     t=      637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10422 E=    -120.901803273433     steps=  107 RMS= 0.73620E-02 Markov E=    -120.705394665399     t=      637.6
guidesymopt> initial guidesym value for identity orientation=    -19.87242869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75305488    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14505243     iterations=    11 aa      1.44887        -1.58578         1.73223    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75305488     iterations=    21 aa    -0.590866        0.683123       -0.604039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63888717     iterations=    12 aa     0.195471        0.981405        0.962173    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82255467     iterations=     8 aa     -1.63601         1.46363       -0.445224E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14295235     iterations=     9 aa     0.275008E-01     1.49108         2.01456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80078189     iterations=    16 aa      1.71744         1.04513        0.238426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96520179     iterations=    25 aa    -0.198456        -2.39924        -2.28696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18027049     iterations=     8 aa     0.759362        -1.23018        0.852165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14505243     iterations=    14 aa     -1.01935        -1.41228       -0.137392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96520179     iterations=     9 aa      1.29139        -1.19179        -1.19857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75305488     iterations=    15 aa      2.02522         1.61422         1.15170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75305488     iterations=    23 aa    -0.121549         1.01029        -1.69766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53833390     iterations=    14 aa      2.38055       -0.217332        -1.21729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75305488     iterations=    11 aa      2.23598         1.04446        0.969305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99913694     iterations=    11 aa     0.233025        0.260114       -0.162375E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53833390     iterations=     9 aa     -1.19613       -0.693965E-01    -1.69706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01997314     iterations=     9 aa      2.20310         1.87384        0.603885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75305488     iterations=    12 aa    -0.948989       -0.294262         1.54694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75305488     iterations=    20 aa     0.188190         1.11181        -2.21247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53833390     iterations=    22 aa     0.561227         2.04617        0.357769    
guidesymopt> BEST orientation guidesym value     -20.82255467     for aa     -1.636005456         1.463634276       -0.4452243451E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9018033     RMS=    0.7361974156E-02
guidesymcheck> mean and sd:         0.4595278088        0.3534569044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5611733698        1.5611733698       -3.6747309778
guidesymcheck> mean and sd:         0.4742522411        0.3889148605 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6595488761        1.8161347174       -3.7556671299
      55        1.7671330201        1.9338855064       -3.7672843470
guidesymcheck> suggest replacing atom       55 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10423 E=     -119.8451852921 steps=   88 RMS= 0.52363E-02                               t=      637.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10424 E=     -120.1284549208 steps=   62 RMS= 0.75896E-02                               t=      637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10425 E=    -119.374539074190     steps=   85 RMS= 0.61559E-02 Markov E=    -120.901803273433     t=      637.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10426 E=    -119.961631700045     steps=   98 RMS= 0.79684E-02 Markov E=    -120.901803273433     t=      637.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10427 E=    -120.901362224168     steps=  108 RMS= 0.61266E-02 Markov E=    -120.901803273433     t=      637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10428 E=    -119.902817178280     steps=   68 RMS= 0.69946E-02 Markov E=    -120.901362224168     t=      637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10429 E=    -120.123949889247     steps=   67 RMS= 0.74431E-02 Markov E=    -120.901362224168     t=      638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10430 E=    -120.031084560305     steps=   55 RMS= 0.55231E-02 Markov E=    -120.901362224168     t=      638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10431 E=    -120.902072916441     steps=   51 RMS= 0.72300E-02 Markov E=    -120.901362224168     t=      638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10432 E=    -120.688022645396     steps=   95 RMS= 0.66587E-02 Markov E=    -120.902072916441     t=      638.1
guidesymopt> initial guidesym value for identity orientation=    -19.76101129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03146250    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70209173     iterations=     9 aa      1.11841       -0.146674        -1.75439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46779034     iterations=    10 aa     0.273758        -1.13028         1.45019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46779034     iterations=    12 aa    -0.628359       -0.842503       -0.128907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19064833     iterations=    21 aa     -1.94996       -0.366083        -1.26486    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71734112     iterations=    11 aa      2.04908       -0.886114        0.344226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46779034     iterations=    12 aa     -1.22553         1.44328        -3.12494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47501107     iterations=    12 aa     -1.30466         2.07736         1.03222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70580051     iterations=     7 aa     -1.37164        -2.59836         1.51032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93308100     iterations=     8 aa    -0.373418        0.303223       -0.633032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01012644     iterations=     7 aa     0.276115        0.985436E-01     1.97911    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74623173     iterations=     8 aa    -0.935659       -0.239446         1.48582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71734112     iterations=    13 aa    -0.376150        0.884247       -0.829410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71734112     iterations=    16 aa     -1.85760        -2.10736        -1.41103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00028796     iterations=    12 aa      1.12829        0.985354        -2.12464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93561552     iterations=    10 aa     0.848521        -1.27709        -1.41950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46779034     iterations=    17 aa      2.23966        0.331043       -0.989175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46779034     iterations=    11 aa    -0.741016       -0.753980       -0.375063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93607024     iterations=    12 aa      1.67930        0.715498        -2.04643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70209173     iterations=    11 aa    -0.594768         1.09404         2.22474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27894621     iterations=    23 aa      2.32978        0.437108       -0.541895    
guidesymopt> BEST orientation guidesym value     -20.74623173     for aa    -0.9356588409       -0.2394463721         1.485821723     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6880226     RMS=    0.6658721319E-02
guidesymcheck> mean and sd:         0.4043330688        0.2685146879 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4296190804        0.3704100889 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.4591107247        3.2072675968       -3.7125423464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10433 E=    -120.393959084016     steps=   80 RMS= 0.47879E-02 Markov E=    -120.688022645396     t=      638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10434 E=    -119.959410210831     steps=  150 RMS= 0.63053E-02 Markov E=    -120.688022645396     t=      638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10435 E=    -120.590787317408     steps=   72 RMS= 0.59144E-02 Markov E=    -120.688022645396     t=      638.3
guidesymopt> initial guidesym value for identity orientation=    -19.95551986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76976222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52685361     iterations=    10 aa      2.57322       -0.726978        -1.32391    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95790658     iterations=    15 aa      2.15231       -0.749350        0.256268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76976222     iterations=    18 aa     0.771658       -0.701618       -0.156356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65884538     iterations=    10 aa      2.21053        0.154673        -1.13148    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95790658     iterations=    25 aa      1.29418        -1.90215       -0.415085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76976222     iterations=    14 aa     0.852176         2.34392        -1.36567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76976222     iterations=    12 aa    -0.243374        -1.24475        -1.98217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38246157     iterations=    20 aa    -0.202466       -0.820293        0.842926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67519252     iterations=    18 aa    -0.128377        -2.22785        0.739360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76976222     iterations=    11 aa      1.14405        0.230226         1.52863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01556907     iterations=    15 aa     -1.56815        0.864693         1.07216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04842956     iterations=     8 aa     0.999877        0.110322       -0.298933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76976222     iterations=     9 aa     0.499132       -0.949541       -0.788046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76976222     iterations=    16 aa      1.10742        0.747973         2.20735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11243011     iterations=     4 aa    -0.156528        -1.84496        -1.25811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67519252     iterations=    14 aa     0.725197        -2.26548         1.11116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04842956     iterations=     8 aa     -2.15669       -0.195747E-02   -0.317658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76976222     iterations=     9 aa     -2.22117       -0.569578         1.03280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15351813     iterations=     6 aa     0.335100       -0.152177E-01    -1.38439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03747318     iterations=     7 aa    -0.653540E-02    0.411470        -2.08878    
guidesymopt> BEST orientation guidesym value     -20.95790658     for aa      2.152310283       -0.7493495901        0.2562681697     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5907873     RMS=    0.5914432802E-02
guidesymcheck> mean and sd:         0.4030325748        0.3195724487 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0652533965        2.0652533965       -3.6659319072
guidesymcheck> mean and sd:         0.4064114596        0.2870238594 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10436 E=    -119.743989896550     steps=   87 RMS= 0.64792E-02 Markov E=    -120.590787317408     t=      638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10437 E=    -119.313153034207     steps=   56 RMS= 0.77459E-02 Markov E=    -120.590787317408     t=      638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10438 E=    -120.229384296039     steps=   69 RMS= 0.72165E-02 Markov E=    -120.590787317408     t=      638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10439 E=    -120.558384379535     steps=   80 RMS= 0.76356E-02 Markov E=    -120.590787317408     t=      638.5
guidesymopt> initial guidesym value for identity orientation=    -19.82780525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71209555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97767597     iterations=    15 aa    -0.250994       -0.478906         3.04870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15442194     iterations=    11 aa      1.71323       -0.930833        -2.51547    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71209555     iterations=    24 aa    -0.652720        -1.19532        -2.54613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80082673     iterations=    14 aa      2.14301       -0.929654         1.13328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59447644     iterations=    14 aa     -1.10330        -1.84667        0.165103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59447644     iterations=    18 aa    -0.903783        -1.96256        0.288917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59447644     iterations=    15 aa      1.00886        0.301084        -1.09535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35898793     iterations=    10 aa     0.214111         2.24679        0.391371    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71209555     iterations=    14 aa     -1.32536         1.73716       -0.314520    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95104146     iterations=    11 aa     0.971174         1.17027        -2.90426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80082673     iterations=    12 aa    -0.601296        -2.05571       -0.531101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35898793     iterations=    10 aa     -1.19422        0.253988        -2.40921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71209555     iterations=    14 aa     0.960402       -0.262423        0.692271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01049467     iterations=    12 aa     -3.17455        0.240639        0.450926    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71209555     iterations=    13 aa      1.05537        0.576561         2.06766    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95104146     iterations=    11 aa      2.19890       -0.351085        0.513210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51576140     iterations=     8 aa      2.27284       -0.110105        -1.20971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80082673     iterations=    12 aa     0.432881        -2.05157        0.574539E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10814369     iterations=    14 aa     -1.50994        0.353670        0.910931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03206836     iterations=     9 aa    -0.601565        0.538626        -2.43969    
guidesymopt> BEST orientation guidesym value     -20.95104146     for aa      2.198904268       -0.3510852240        0.5132099418     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5583844     RMS=    0.7635572959E-02
guidesymcheck> mean and sd:         0.3746605290        0.2276593375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.1203635228        1.1203635228       -3.0305128866
guidesymcheck> mean and sd:         0.3936710437        0.2647236446 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10440 E=    -119.314384571354     steps=   78 RMS= 0.66979E-02 Markov E=    -120.558384379535     t=      638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10441 E=    -120.558352930204     steps=   71 RMS= 0.74534E-02 Markov E=    -120.558384379535     t=      638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10442 E=    -119.379564866949     steps=   92 RMS= 0.44319E-02 Markov E=    -120.558352930204     t=      638.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10443 E=    -120.119227352413     steps=  126 RMS= 0.76345E-02 Markov E=    -120.558352930204     t=      638.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10444 E=    -119.222380257948     steps=  145 RMS= 0.79273E-02 Markov E=    -120.558352930204     t=      638.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10445 E=    -121.015013143858     steps=   87 RMS= 0.75257E-02 Markov E=    -120.558352930204     t=      638.9
guidesymopt> initial guidesym value for identity orientation=    -19.87274564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75870554    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75870554     iterations=    11 aa    -0.106280        -1.14415        -1.88045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43797334     iterations=    16 aa     -1.68860         1.88916         1.52293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70837657     iterations=    19 aa    -0.629287        -2.13382        0.476066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43797334     iterations=    24 aa    -0.575511       -0.935844        0.200312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70837657     iterations=     9 aa     0.865493        0.457378       -0.687137    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75870554     iterations=    10 aa      1.05552        0.452807         1.87807    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75870554     iterations=    15 aa     0.152748        -1.05978        -1.46075    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75870554     iterations=    24 aa    -0.173489        -3.33969         1.47314    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95683311     iterations=    12 aa     0.117568         1.13635        -1.87191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18007431     iterations=     8 aa     0.769213         1.87122        -1.05023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70837657     iterations=     8 aa     -2.19713         1.61379        -1.41112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14989988     iterations=    12 aa    -0.525639        -1.70511         1.73789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14989988     iterations=    10 aa     0.312979        -2.10547         2.30291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14989988     iterations=    15 aa     -1.49353        0.236933       -0.497100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00222107     iterations=     6 aa     -2.15269        0.409270       -0.499032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12041432     iterations=     9 aa     0.177513        -1.39883         1.85634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19274626     iterations=     8 aa      2.21715        -1.45471        0.409859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70837657     iterations=    22 aa     -2.07702         1.89440        -1.45903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14989988     iterations=     8 aa    -0.241121        -1.87973         1.97108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70837657     iterations=    15 aa      1.08524       -0.295052E-01    -1.62005    
guidesymopt> BEST orientation guidesym value     -20.95683311     for aa     0.1175684843         1.136347562        -1.871913091     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0150131     RMS=    0.7525681185E-02
guidesymcheck> mean and sd:         0.3888206256        0.2835015632 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3733213658        0.2516603636 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10446 E=    -121.023188961868     steps=  105 RMS= 0.60902E-02 Markov E=    -121.015013143858     t=      639.0
guidesymopt> initial guidesym value for identity orientation=    -19.88884100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73121107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11992530     iterations=     9 aa      1.58222       -0.476400       -0.681093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96343282     iterations=    11 aa      2.05429       -0.777040        0.324890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73484359     iterations=    12 aa     -2.35420        0.959307        -1.25902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90339746     iterations=    10 aa      2.89442        0.266270E-01   -0.937415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97328259     iterations=    12 aa      1.73309       -0.155885        0.287611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73121107     iterations=     7 aa     -2.06154        -1.47150         1.27832    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96343282     iterations=    11 aa    -0.832447        0.489838        0.214597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73484359     iterations=    12 aa     0.346150        0.922537        0.664285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73484359     iterations=    20 aa     0.687330        0.679063       -0.131488    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21436008     iterations=    12 aa    -0.397413        0.391038        0.748029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45427728     iterations=    13 aa      1.07523         1.72469        0.129617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73121107     iterations=    10 aa     -1.34652         1.71448       -0.323807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06632267     iterations=     9 aa     -2.12446        0.929268        0.964146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45427728     iterations=    16 aa    -0.220030        -1.12822        0.834371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45427728     iterations=    11 aa     0.728801        -1.19485         2.10665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45427728     iterations=    12 aa     0.672551        -1.20383         2.04399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97448030     iterations=     9 aa     0.343516         1.13191         1.86103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93854610     iterations=     8 aa     0.481172E-01   -0.444459E-01    0.386122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30020441     iterations=     9 aa     0.875262E-01     1.38991        0.725030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45427728     iterations=    11 aa      1.07511         1.72477        0.129705    
guidesymopt> BEST orientation guidesym value     -20.96343282     for aa      2.054289049       -0.7770404698        0.3248899852     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0231890     RMS=    0.6090217703E-02
guidesymcheck> mean and sd:         0.3751296583        0.2519539222 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3869518833        0.2788388595 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10447 E=    -120.627593984331     steps=   76 RMS= 0.69961E-02 Markov E=    -121.023188961868     t=      639.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10448 E=    -120.896299892260     steps=  113 RMS= 0.64959E-02 Markov E=    -121.023188961868     t=      639.1
guidesymopt> initial guidesym value for identity orientation=    -19.85596023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53663344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46735694     iterations=     9 aa     -2.01707        -1.36393         1.37688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05527284     iterations=    13 aa      2.30634         1.81634        0.271008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11559565     iterations=     8 aa     0.376193        -1.25573        -2.67943    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60424592     iterations=    21 aa    -0.714181         2.09322       -0.433577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05527284     iterations=     9 aa    -0.188245        0.229445        -1.57442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81462711     iterations=     6 aa     -1.06184        0.495354       -0.758730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82589326     iterations=    10 aa      1.88170       -0.189181       -0.678492E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40861332     iterations=     7 aa     0.499575         1.23430        0.249344    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71620332     iterations=    16 aa    -0.389948        0.952808       -0.993034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40150527     iterations=     9 aa     -1.12127         2.32933         1.27930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60424592     iterations=    10 aa     -2.29016        -1.30265         1.35091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53663344     iterations=    11 aa      1.10853       -0.218382        -1.79178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53663344     iterations=    14 aa    -0.923266         1.05791         2.66574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05917180     iterations=     8 aa      1.38725         1.51915         1.49325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05603694     iterations=     8 aa      1.28270       -0.516457         1.36044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60424592     iterations=    12 aa    -0.316928         2.23051       -0.637581    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71620332     iterations=     9 aa    -0.344647        -2.40701        -1.14398    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71620332     iterations=    22 aa    -0.548665        0.838731       -0.645108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11559565     iterations=    12 aa     0.896617        0.138624       -0.919147E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60424592     iterations=    14 aa    -0.838128        -1.03014        -2.50184    
guidesymopt> BEST orientation guidesym value     -20.71620332     for aa    -0.3899477452        0.9528075429       -0.9930336727     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8962999     RMS=    0.6495924672E-02
guidesymcheck> mean and sd:         0.4391603637        0.3728449920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.0516494972        2.0516494972       -2.9840182543
guidesymcheck> mean and sd:         0.4140109703        0.3123112934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6791595114        2.2399555751       -3.7483522597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10449 E=    -120.897576886103     steps=   52 RMS= 0.72531E-02 Markov E=    -120.896299892260     t=      639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10450 E=    -120.897611709322     steps=   60 RMS= 0.70456E-02 Markov E=    -120.897576886103     t=      639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10451 E=    -120.197889371843     steps=   88 RMS= 0.75337E-02 Markov E=    -120.897611709322     t=      639.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10452 E=    -120.901613464706     steps=   63 RMS= 0.53711E-02 Markov E=    -120.897611709322     t=      639.3
guidesymopt> initial guidesym value for identity orientation=    -19.90932304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05446470    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19680734     iterations=     8 aa      1.41373        0.353586         2.70879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75301312     iterations=    15 aa    -0.805947        0.530473        0.116195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45995342     iterations=    15 aa     -1.10614        0.621407        -2.29368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45995342     iterations=    10 aa     -1.06153       -0.236651E-01    -1.35486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35110657     iterations=    13 aa    -0.549086        -2.65602       -0.404823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56896931     iterations=    16 aa    -0.750843        -2.09264        0.491328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45995342     iterations=     7 aa     -1.11425        0.322662        -1.89649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45995342     iterations=    19 aa     0.688002        -1.12230         2.43100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07770408     iterations=     9 aa     -1.69515       -0.592986         1.96431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19680734     iterations=    13 aa     0.849782       -0.625484         1.19390    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75301312     iterations=    11 aa    -0.997098        0.129424        0.948152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35110657     iterations=    10 aa    -0.681476       -0.197183         2.77175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12568862     iterations=    10 aa     0.788261        0.506764        0.690038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17599799     iterations=    15 aa     -1.70963         2.27970        0.808948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56896931     iterations=     9 aa    -0.486584        -2.19926        0.628349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73870309     iterations=    17 aa     0.198580       -0.998570       -0.963687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22581416     iterations=     9 aa     0.735901       -0.194535        0.411094    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75301312     iterations=     7 aa     -1.05704       -0.468238         1.92952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33126184     iterations=    15 aa     0.534719        -1.47251         2.06815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48650840     iterations=    10 aa     0.824403         1.05499       -0.231908    
guidesymopt> BEST orientation guidesym value     -20.75301312     for aa     -1.057038839       -0.4682376904         1.929521771     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9016135     RMS=    0.5371127021E-02
guidesymcheck> mean and sd:         0.4254359733        0.3168169720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.4463819002        1.4463819002       -3.1547019593
guidesymcheck> mean and sd:         0.4081277599        0.3052420191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6977468949        2.2409467187       -3.7303138707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10453 E=    -120.128935239188     steps=   62 RMS= 0.57138E-02 Markov E=    -120.901613464706     t=      639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10454 E=    -120.902797255699     steps=   56 RMS= 0.49269E-02 Markov E=    -120.901613464706     t=      639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10455 E=    -120.520703948641     steps=   97 RMS= 0.71095E-02 Markov E=    -120.902797255699     t=      639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10456 E=    -120.902728793519     steps=   58 RMS= 0.53027E-02 Markov E=    -120.902797255699     t=      639.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10457 E=    -121.287579411050     steps=   80 RMS= 0.60753E-02 Markov E=    -120.902728793519     t=      639.5
guidesymopt> initial guidesym value for identity orientation=    -19.84822836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85295277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28846532     iterations=     9 aa      1.22812         2.24359        0.136052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04386555     iterations=    14 aa     -1.40766         1.03913        -1.09277    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85295277     iterations=     9 aa     -2.25673         1.19779        -1.23869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85295277     iterations=    11 aa    -0.282819        -2.28776        0.763316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09936216     iterations=    11 aa     -1.47358        0.729719         1.64868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93357440     iterations=     5 aa      1.17280         1.98926         1.21614    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33339686     iterations=    13 aa     -1.62410       -0.921808       -0.706815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30467349     iterations=     8 aa    -0.210434       -0.930907        -2.28035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66138924     iterations=    16 aa      2.29827         1.70791        -1.51973    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00305518     iterations=     8 aa      2.32256       -0.191895        0.741063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85295277     iterations=    12 aa      1.71383        -2.13601         1.40277    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00305518     iterations=    20 aa     0.154022         1.04979        -1.72503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18280134     iterations=    11 aa     0.471008E-02    -1.42576        0.166644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09936216     iterations=    15 aa     0.571786         1.34418       -0.804716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85295277     iterations=    11 aa     -2.28965       -0.171386       -0.734288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52650156     iterations=    11 aa     0.489523         2.19552        0.650068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66138924     iterations=    11 aa     -1.90056        -2.13011         1.51664    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00305518     iterations=    14 aa     0.565215E-01    -2.35447       -0.812060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20409192     iterations=    21 aa     -2.52941        0.412784E-01     1.37808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12225635     iterations=    15 aa    -0.875333E-01   -0.144789       -0.601497    
guidesymopt> BEST orientation guidesym value     -21.00305518     for aa     0.1540217818         1.049794371        -1.725029915     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2875794     RMS=    0.6075322705E-02
guidesymcheck> mean and sd:         0.4159185404        0.3985598553 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6722968472        1.6722968472       -3.7968278114
       1        2.3603611271        2.3603611271       -3.1646455278
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10458 E=     -120.9188928067 steps=   45 RMS= 0.68044E-02                               t=      639.6
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10459 E=     -119.4145808023 steps=   78 RMS= 0.78610E-02                               t=      639.6
guidesymcheck> mean and sd:         0.4051401258        0.3392632166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6722968472        2.5126828676       -3.2197651968
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10460 E=    -119.737586340102     steps=   67 RMS= 0.65892E-02 Markov E=    -121.287579411050     t=      639.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10461 E=    -119.471945663662     steps=  179 RMS= 0.78300E-02 Markov E=    -121.287579411050     t=      639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10462 E=    -120.658371226622     steps=   57 RMS= 0.72114E-02 Markov E=    -121.287579411050     t=      639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10463 E=    -121.282687810323     steps=   70 RMS= 0.65690E-02 Markov E=    -121.287579411050     t=      639.9
guidesymopt> initial guidesym value for identity orientation=    -19.87536188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86342557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10563574     iterations=    11 aa      1.42723        0.366442        0.503133    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03293300     iterations=    13 aa    -0.491049        0.777379       -0.416317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12092232     iterations=    10 aa      1.35185        0.960912        -1.65403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03293300     iterations=     9 aa      1.22793        -1.87210       -0.225632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65416542     iterations=    17 aa     0.779756       -0.600943        0.307249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21038694     iterations=     9 aa    -0.158798        -1.36078       -0.894551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10563574     iterations=    12 aa      1.24600       -0.866568       -0.892658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10563574     iterations=    14 aa     -1.44839        0.990253       -0.805579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86342557     iterations=    23 aa     0.599779        0.748923        0.269054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29135391     iterations=    12 aa      1.91572         1.69652       -0.128748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42606707     iterations=    14 aa      1.80843        -1.68289        -1.71506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98111623     iterations=    13 aa      1.21026        -1.18887       -0.554347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31975468     iterations=     9 aa      1.97244         1.20864       -0.675831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19274294     iterations=     9 aa     0.247627        -1.41653        0.450776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11376669     iterations=     9 aa     0.382091       -0.104090        -2.28864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34181109     iterations=     9 aa     0.635793        0.910235         2.84958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13552927     iterations=     7 aa    -0.237291E-01   -0.164656        0.161721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10250337     iterations=     7 aa      2.84935        0.262507        0.574883E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11376669     iterations=    16 aa    -0.356618         3.32264       -0.375076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42606707     iterations=    13 aa     -1.27976       -0.138338        -1.03406    
guidesymopt> BEST orientation guidesym value     -21.03293300     for aa      1.227925397        -1.872097461       -0.2256316442     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2826878     RMS=    0.6568961891E-02
guidesymcheck> mean and sd:         0.4016385713        0.3378795796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6709890199        1.6709890199       -3.6026103849
guidesymcheck> mean and sd:         0.4176637217        0.4149355677 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.7965511432        2.2385823485       -3.7695240282
       1        2.3757239183        3.0654602407       -3.1820247761
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10464 E=     -120.9196231993 steps=   49 RMS= 0.55166E-02                               t=      639.9
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10465 E=     -119.4145366359 steps=   80 RMS= 0.65657E-02                               t=      640.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10466 E=    -120.135171882969     steps=  119 RMS= 0.72914E-02 Markov E=    -121.282687810323     t=      640.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10467 E=    -120.607083202390     steps=  124 RMS= 0.71009E-02 Markov E=    -121.282687810323     t=      640.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10468 E=    -119.145664336013     steps=   60 RMS= 0.78995E-02 Markov E=    -121.282687810323     t=      640.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10469 E=    -121.282062741495     steps=   63 RMS= 0.68598E-02 Markov E=    -121.282687810323     t=      640.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10470 E=    -121.287654075808     steps=   73 RMS= 0.57364E-02 Markov E=    -121.282062741495     t=      640.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.88619065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04650941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28400223     iterations=     9 aa    -0.422118       -0.431846       -0.152841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01635060     iterations=    12 aa     0.355580        0.601902         2.49109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38989555     iterations=    10 aa      1.18671         1.88100       -0.177616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32803880     iterations=     8 aa      1.68899       -0.739723        -2.23353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50394713     iterations=    11 aa    -0.209924        0.489997       -0.960756E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19547230     iterations=    13 aa    -0.479488         1.68337        0.558196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34337136     iterations=    12 aa     -2.39462        0.412935        0.345718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61113250     iterations=    11 aa      1.03533        -1.03933         2.81338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11277131     iterations=    14 aa    -0.807936         1.56319       -0.498861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01635060     iterations=     9 aa     0.512572       -0.117418        0.412995E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24259620     iterations=    11 aa     -1.28142       -0.922822        -2.25507    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61113250     iterations=    12 aa      2.03016        0.872539       -0.405732    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04650941     iterations=     8 aa    -0.578030        0.706501       -0.189225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38989555     iterations=    13 aa     0.203803E-01   -0.949540        0.783748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75861512     iterations=    21 aa     0.689075E-01    -1.08879        -1.28023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89169992     iterations=     8 aa     0.217256        0.999913         1.11233    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04650941     iterations=    10 aa     0.580155        -2.21918       -0.569994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75861512     iterations=     9 aa      1.12945        0.522032E-01     1.53655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50394713     iterations=    10 aa     -1.14029        -2.49711       -0.578553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24006993     iterations=    11 aa     0.261421        -1.00117        0.469938E-01
guidesymopt> BEST orientation guidesym value     -21.04650941     for aa     0.5801554774        -2.219176574       -0.5699935118     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2876541     RMS=    0.5736371286E-02
guidesymcheck> mean and sd:         0.4130093139        0.3327233327 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4987097982        1.4987097982       -3.6148664107
guidesymcheck> mean and sd:         0.4105290806        0.3638450278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.2078198021        2.8794308917       -3.1497703783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10471 E=    -119.591986642633     steps=   76 RMS= 0.68125E-02 Markov E=    -121.287654075808     t=      640.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10472 E=    -120.799911224566     steps=   98 RMS= 0.76269E-02 Markov E=    -121.287654075808     t=      640.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10473 E=    -119.321962433648     steps=  127 RMS= 0.56118E-02 Markov E=    -121.287654075808     t=      640.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10474 E=    -121.283526932427     steps=   58 RMS= 0.62583E-02 Markov E=    -121.287654075808     t=      640.5
guidesymopt> initial guidesym value for identity orientation=    -19.86213830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89997907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32507209     iterations=    11 aa      1.38668        0.445814        -1.16449    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62653218     iterations=    11 aa     0.401946         2.24023        0.698401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78603470     iterations=    11 aa      1.06395        -1.74916        0.980610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89997907     iterations=    14 aa     0.686266        0.680577        0.534143E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07315001     iterations=     9 aa      1.04131         1.31685         1.47011    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76783903     iterations=    10 aa     0.887301         2.27947        -1.22316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11551794     iterations=     8 aa      1.44308        0.883751        -1.74624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41058275     iterations=     9 aa      1.63289        -2.02238        -1.81068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11551794     iterations=    13 aa     0.385237E-01     1.42331       -0.165161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76783903     iterations=    10 aa     0.671614       -0.750183       -0.682862E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05151735     iterations=     7 aa    -0.895621        0.287437        0.881936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30568535     iterations=     6 aa    -0.738970        0.364953        -2.54224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89997907     iterations=    11 aa     -1.69193        -1.36893       -0.821193E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76783903     iterations=    14 aa      2.31690         1.69734        -1.56706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11551794     iterations=    13 aa     -1.51660        0.708840         1.69652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11551794     iterations=     9 aa      1.56559        0.771816        -1.87866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76783903     iterations=    17 aa      1.15589        0.712432         2.40896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18687658     iterations=    10 aa     0.225302         3.05512        -1.43988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32507209     iterations=     8 aa     -1.38634        -1.16052       -0.449284    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05151735     iterations=     9 aa     -1.04747       -0.281882         1.92729    
guidesymopt> BEST orientation guidesym value     -21.05151735     for aa    -0.8956214575        0.2874371789        0.8819358857     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2835269     RMS=    0.6258319043E-02
guidesymcheck> mean and sd:         0.4074960713        0.3665245189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.2601964045        2.2601964045       -3.1761719170
guidesymcheck> mean and sd:         0.4113431556        0.3329668498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5153929639        2.3862552115       -3.6065217608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10475 E=    -120.427726824040     steps=   83 RMS= 0.62379E-02 Markov E=    -121.283526932427     t=      640.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10476 E=    -119.539203194661     steps=   68 RMS= 0.46842E-02 Markov E=    -121.283526932427     t=      640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10477 E=    -121.280519520715     steps=   69 RMS= 0.67342E-02 Markov E=    -121.283526932427     t=      640.6
guidesymopt> initial guidesym value for identity orientation=    -19.76098444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88021534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33990819     iterations=     9 aa      2.00275        -1.29856        -1.54377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31536148     iterations=     7 aa    -0.806188       -0.310265         2.71699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15918777     iterations=    14 aa     0.491190        -1.86575        -2.91184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14753704     iterations=     8 aa    -0.328037        -1.12634        -1.16224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63362127     iterations=    13 aa     0.656244       -0.743766       -0.396544E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42643305     iterations=    13 aa     0.168810        -1.10265         1.85002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12939615     iterations=     8 aa    -0.146367         1.48640         1.11543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77339308     iterations=     6 aa      1.19378        -2.06359       -0.865588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63362127     iterations=    10 aa    -0.792552        -1.09218        -2.44538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33990819     iterations=     7 aa      2.10768       -0.764607        -1.32224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14753704     iterations=     8 aa     -1.96005        0.946550        0.910890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88145087     iterations=    17 aa    -0.607776         2.04080        -1.74347    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88021534     iterations=    15 aa     -1.05350       -0.447642         2.18084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80000760     iterations=     7 aa    -0.659264         1.12264        -1.78435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17261735     iterations=    11 aa     0.789577        0.240285         1.67943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33990819     iterations=    13 aa     -1.32155        0.604790        -1.98019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31536148     iterations=     9 aa     -3.23727       -0.330338       -0.934546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63362127     iterations=    16 aa     -1.87713         1.08928        0.347427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33990819     iterations=     8 aa      1.13174        -1.31740         2.58734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15918777     iterations=    10 aa     -1.06095        -1.77289        0.716053    
guidesymopt> BEST orientation guidesym value     -20.88021534     for aa     -1.053497976       -0.4476422178         2.180835545     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2805195     RMS=    0.6734188336E-02
guidesymcheck> mean and sd:         0.4591349310        0.4371477314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9703264834        1.9703264834       -3.1099815124
guidesymcheck> mean and sd:         0.4388470832        0.3691712709 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10478 E=    -121.280949412427     steps=   89 RMS= 0.66856E-02 Markov E=    -121.280519520715     t=      640.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10479 E=    -119.064225014119     steps=  102 RMS= 0.76366E-02 Markov E=    -121.280949412427     t=      640.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10480 E=    -120.868443008777     steps=   77 RMS= 0.68104E-02 Markov E=    -121.280949412427     t=      640.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10481 E=    -120.146113539939     steps=  112 RMS= 0.79422E-02 Markov E=    -121.280949412427     t=      640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10482 E=    -119.110483585289     steps=   91 RMS= 0.75874E-02 Markov E=    -121.280949412427     t=      640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10483 E=    -120.952005932978     steps=   79 RMS= 0.59953E-02 Markov E=    -121.280949412427     t=      641.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10484 E=    -121.285080405083     steps=   62 RMS= 0.77297E-02 Markov E=    -121.280949412427     t=      641.0
guidesymopt> initial guidesym value for identity orientation=    -19.77985450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95218260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59797659     iterations=    14 aa     0.974386       -0.364527        0.808750    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95218260     iterations=    13 aa     -2.42802        -1.70331        -1.42459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22730651     iterations=    11 aa     -2.04158        0.293136        -1.56761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64087175     iterations=    14 aa     0.871824        0.469771       -0.490165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32924286     iterations=     9 aa    -0.175161         2.15688         1.15154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64087175     iterations=    13 aa     -2.08028         1.66907        -1.40891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11012928     iterations=    10 aa     -1.97025        0.743658         1.03399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01851805     iterations=     8 aa     0.939420         1.90063        -1.75854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64087175     iterations=    11 aa    -0.407052         1.14276         2.07909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59797659     iterations=    15 aa    -0.877007        -1.11088        -2.54070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59797659     iterations=    13 aa    -0.597951        -1.15155        -2.22881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59797659     iterations=    10 aa     -1.36585         1.63952       -0.878047E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47810064     iterations=    14 aa    -0.638725       -0.730574        0.146748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64087175     iterations=     8 aa      2.02556        -1.94690         1.49600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89868748     iterations=    11 aa     0.271723        0.103874        -1.09898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95601318     iterations=     8 aa     -1.11827        -1.55036         1.40149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22730651     iterations=     9 aa     0.793091         1.14899       -0.408190E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64087175     iterations=     7 aa     0.668853        -2.34889         1.15233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11012928     iterations=    12 aa     0.444785        -1.10608       -0.320702E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95218260     iterations=    22 aa      2.29146       -0.378594        0.662245    
guidesymopt> BEST orientation guidesym value     -20.95218260     for aa      2.291463230       -0.3785937897        0.6622447493     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2850804     RMS=    0.7729690444E-02
guidesymcheck> mean and sd:         0.4287224895        0.3547048671 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4290405229        0.3836039046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9336096488        2.7657749086       -3.1217181508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10485 E=    -120.171069605639     steps=   62 RMS= 0.73188E-02 Markov E=    -121.285080405083     t=      641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10486 E=    -121.163528043388     steps=   71 RMS= 0.72404E-02 Markov E=    -121.285080405083     t=      641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10487 E=    -119.707911192021     steps=   82 RMS= 0.77851E-02 Markov E=    -121.285080405083     t=      641.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10488 E=    -120.845390931750     steps=  101 RMS= 0.65365E-02 Markov E=    -121.285080405083     t=      641.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10489 E=    -121.285454470318     steps=   60 RMS= 0.67233E-02 Markov E=    -121.285080405083     t=      641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10490 E=    -119.029847699076     steps=   95 RMS= 0.72890E-02 Markov E=    -121.285454470318     t=      641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10491 E=    -119.945870410572     steps=   90 RMS= 0.78848E-02 Markov E=    -121.285454470318     t=      641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10492 E=    -119.524030586593     steps=   74 RMS= 0.77822E-02 Markov E=    -121.285454470318     t=      641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10493 E=    -121.285327829691     steps=   78 RMS= 0.78533E-02 Markov E=    -121.285454470318     t=      641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10494 E=    -121.285938435006     steps=   57 RMS= 0.47809E-02 Markov E=    -121.285327829691     t=      641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10495 E=    -120.652369849197     steps=  112 RMS= 0.61468E-02 Markov E=    -121.285938435006     t=      641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10496 E=    -121.285894478515     steps=   68 RMS= 0.52314E-02 Markov E=    -121.285938435006     t=      641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10497 E=    -119.801153686587     steps=  147 RMS= 0.68666E-02 Markov E=    -121.285894478515     t=      641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10498 E=    -120.651054086467     steps=   70 RMS= 0.58656E-02 Markov E=    -121.285894478515     t=      641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10499 E=    -120.653651183903     steps=   81 RMS= 0.58780E-02 Markov E=    -121.285894478515     t=      641.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10500 E=    -120.070907215405     steps=   94 RMS= 0.58107E-02 Markov E=    -121.285894478515     t=      641.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10501 E=    -120.951350955859     steps=   78 RMS= 0.78923E-02 Markov E=    -121.285894478515     t=      641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10502 E=    -120.258390110082     steps=   66 RMS= 0.49979E-02 Markov E=    -121.285894478515     t=      641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10503 E=    -120.257995875186     steps=   86 RMS= 0.65704E-02 Markov E=    -121.285894478515     t=      641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10504 E=    -121.284872667730     steps=   54 RMS= 0.78254E-02 Markov E=    -121.285894478515     t=      642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10505 E=    -119.718489658496     steps=  153 RMS= 0.67894E-02 Markov E=    -121.284872667730     t=      642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10506 E=    -119.495808029780     steps=  122 RMS= 0.68440E-02 Markov E=    -121.284872667730     t=      642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10507 E=    -118.929568530110     steps=   87 RMS= 0.78756E-02 Markov E=    -121.284872667730     t=      642.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10508 E=    -119.434457307666     steps=   96 RMS= 0.55031E-02 Markov E=    -121.284872667730     t=      642.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10509 E=    -120.287803324454     steps=   78 RMS= 0.60016E-02 Markov E=    -121.284872667730     t=      642.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10510 E=    -120.596556441020     steps=   80 RMS= 0.76908E-02 Markov E=    -121.284872667730     t=      642.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10511 E=    -121.285281695618     steps=   90 RMS= 0.63928E-02 Markov E=    -121.284872667730     t=      642.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10512 E=    -120.762011213362     steps=  117 RMS= 0.68351E-02 Markov E=    -121.285281695618     t=      642.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10513 E=    -120.402434465670     steps=   84 RMS= 0.77136E-02 Markov E=    -121.285281695618     t=      642.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10514 E=    -120.242447532158     steps=  127 RMS= 0.67585E-02 Markov E=    -121.285281695618     t=      642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10515 E=    -120.844631896368     steps=  121 RMS= 0.68867E-02 Markov E=    -121.285281695618     t=      642.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10516 E=    -120.295125475050     steps=   77 RMS= 0.57697E-02 Markov E=    -121.285281695618     t=      642.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10517 E=    -121.285606366841     steps=   88 RMS= 0.63503E-02 Markov E=    -121.285281695618     t=      642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10518 E=    -121.000093315354     steps=   63 RMS= 0.60420E-02 Markov E=    -121.285606366841     t=      642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10519 E=    -120.456946292567     steps=   78 RMS= 0.56944E-02 Markov E=    -121.285606366841     t=      642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10520 E=    -121.284797804472     steps=   45 RMS= 0.79003E-02 Markov E=    -121.285606366841     t=      642.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10521 E=    -121.285788009672     steps=   83 RMS= 0.59859E-02 Markov E=    -121.284797804472     t=      642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10522 E=    -121.127055828825     steps=   89 RMS= 0.59648E-02 Markov E=    -121.285788009672     t=      643.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10523 E=    -121.280383777577     steps=   62 RMS= 0.68800E-02 Markov E=    -121.285788009672     t=      643.0
guidesymopt> initial guidesym value for identity orientation=    -19.89677914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57944800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93802361     iterations=    14 aa    -0.833756        -2.39417        -1.07333    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93802361     iterations=    11 aa     0.248322        -2.34113       -0.686843    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93802361     iterations=    16 aa     -1.03052       -0.298794         2.00045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96733675     iterations=     8 aa    -0.158290       -0.356715         2.20797    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93802361     iterations=    10 aa      1.20687        -1.91712       -0.220228    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93802361     iterations=    19 aa     -3.08985       -0.985567        -1.37848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57944800     iterations=     9 aa     -2.30234       -0.698009         1.22262    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93802361     iterations=    17 aa     -1.00582       -0.105216         1.67933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96733675     iterations=     8 aa     0.418732E-01     3.08658        0.489260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25760713     iterations=     9 aa     0.539738        -1.86387         1.23834    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96733675     iterations=     8 aa      2.26918         1.76363        0.265979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19140485     iterations=    11 aa      2.47149        0.946837E-01   -0.905510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38941140     iterations=    14 aa    -0.654769       -0.758971        0.785240E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18649802     iterations=    17 aa    -0.698316        0.741482        0.856125    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93802361     iterations=    16 aa     0.875733        -2.11289       -0.397669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25760713     iterations=    12 aa      1.67643       -0.449447        -1.97709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57944800     iterations=    16 aa     -2.30845       -0.467858         1.13558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98304138     iterations=    10 aa      1.62037         1.02658         1.17632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53954024     iterations=    12 aa    -0.242556         1.16400         1.88292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19052037     iterations=     7 aa     0.524964       -0.712463E-01    0.221112    
guidesymopt> BEST orientation guidesym value     -20.93802361     for aa    -0.8337562526        -2.394172066        -1.073325320     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2803838     RMS=    0.6880002561E-02
guidesymcheck> mean and sd:         0.4292445529        0.3632484701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4196139744        0.3590147465 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10524 E=    -120.912185593415     steps=   58 RMS= 0.79955E-02 Markov E=    -121.280383777577     t=      643.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10525 E=    -121.285762023564     steps=   65 RMS= 0.55189E-02 Markov E=    -121.280383777577     t=      643.1
guidesymopt> initial guidesym value for identity orientation=    -19.90774721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59690646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32955970     iterations=     9 aa      1.41694        -2.12542        0.123533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25554676     iterations=    12 aa     -1.48654         2.14922         1.09271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44247721     iterations=    11 aa     -2.37452         1.67403         1.55402    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97194289     iterations=     9 aa      1.07682        -2.01216       -0.288519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58363056     iterations=     7 aa     -1.69937        -1.31076       -0.912415E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97194289     iterations=    14 aa    -0.915385        0.171916         1.15633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20387470     iterations=    17 aa     0.427248        -2.35618         1.60047    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44247721     iterations=    10 aa      1.99958        0.873128       -0.442657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59690646     iterations=    18 aa     -1.54025         1.43899        0.613323E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25784297     iterations=    10 aa     -1.40556         1.25568         2.24400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32955970     iterations=     9 aa     0.195599        0.617093        -1.42483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01259328     iterations=    10 aa     -1.69205        0.761721        -2.00924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32955970     iterations=     9 aa     0.436033        0.573555        -2.08269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97472793     iterations=     7 aa     -1.13706        -1.03419        -1.27094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58363056     iterations=    11 aa      1.05534        0.110263        -1.15035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32955970     iterations=    14 aa    -0.274473        0.524704        0.103353    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97194289     iterations=     8 aa      1.69018        -1.51081        0.812719E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59690646     iterations=    11 aa     0.110920         2.26156       -0.939213    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97194289     iterations=    10 aa    -0.303589        0.848184       -0.786256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20387470     iterations=    10 aa     0.799018        -1.51531        -2.48749    
guidesymopt> BEST orientation guidesym value     -20.97194289     for aa    -0.3035894404        0.8481836963       -0.7862556654     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2857620     RMS=    0.5518918102E-02
guidesymcheck> mean and sd:         0.4106172094        0.3441980903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4267269154        0.3662490988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10526 E=    -120.595335799999     steps=   65 RMS= 0.74623E-02 Markov E=    -121.285762023564     t=      643.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10527 E=    -120.541979926546     steps=   98 RMS= 0.67309E-02 Markov E=    -121.285762023564     t=      643.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10528 E=    -121.048364061567     steps=   74 RMS= 0.66133E-02 Markov E=    -121.285762023564     t=      643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10529 E=    -119.810336782713     steps=  139 RMS= 0.78833E-02 Markov E=    -121.285762023564     t=      643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10530 E=    -119.591044877531     steps=   71 RMS= 0.68701E-02 Markov E=    -121.285762023564     t=      643.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10531 E=    -121.285027955485     steps=   61 RMS= 0.69985E-02 Markov E=    -121.285762023564     t=      643.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10532 E=    -120.189430869094     steps=   84 RMS= 0.73175E-02 Markov E=    -121.285027955485     t=      643.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10533 E=    -120.243386737177     steps=  154 RMS= 0.64308E-02 Markov E=    -121.285027955485     t=      643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10534 E=    -119.146889170868     steps=  123 RMS= 0.66436E-02 Markov E=    -121.285027955485     t=      643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10535 E=    -119.683606353316     steps=   88 RMS= 0.57569E-02 Markov E=    -121.285027955485     t=      643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10536 E=    -119.924479929454     steps=  156 RMS= 0.68657E-02 Markov E=    -121.285027955485     t=      643.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10537 E=    -119.339493675421     steps=  117 RMS= 0.74149E-02 Markov E=    -121.285027955485     t=      643.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10538 E=    -121.285355163777     steps=   58 RMS= 0.71526E-02 Markov E=    -121.285027955485     t=      643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10539 E=    -120.601345874725     steps=   75 RMS= 0.53663E-02 Markov E=    -121.285355163777     t=      643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10540 E=    -120.679300252914     steps=   93 RMS= 0.74845E-02 Markov E=    -121.285355163777     t=      644.0
guidesymopt> initial guidesym value for identity orientation=    -19.71396291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60064986    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96027687     iterations=    25 aa     0.432287         1.01351        -2.14244    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96027687     iterations=    11 aa      2.30386         1.37200         1.23487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31665048     iterations=    14 aa      2.33038       -0.642436        -1.03025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12995619     iterations=    14 aa     -1.04885        -1.43503       -0.721203E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47049519     iterations=    18 aa     0.464992       -0.930023       -0.510123    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96027687     iterations=    25 aa      2.41280        0.386552E-01    0.838120    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96027687     iterations=    10 aa     0.855899        -2.12484       -0.398811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94220308     iterations=    10 aa     -1.46649        -1.80020        0.719450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74341442     iterations=     8 aa    -0.235695       -0.265373         1.52351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28260791     iterations=    11 aa     0.249842        0.604959        -1.58166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06644542     iterations=    10 aa     0.243203        0.208422         3.10570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47049519     iterations=     9 aa     -2.21286        0.273819        0.813793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60064986     iterations=    12 aa     -2.11236       -0.621852       -0.484764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47049519     iterations=    13 aa     -2.19283        0.342197        0.779358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04122632     iterations=     9 aa     -1.99965         1.80973       -0.342453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60064986     iterations=    18 aa      1.01439        0.167054        -1.00347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95167104     iterations=     7 aa      1.56938        0.687254        0.343993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47049519     iterations=    18 aa     -1.45091         1.53806        0.145628E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94220308     iterations=    14 aa    -0.387536         2.85176        -1.42581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96076023     iterations=    13 aa     -1.69457         1.12072         1.53122    
guidesymopt> BEST orientation guidesym value     -20.96027687     for aa     0.4322871528         1.013509139        -2.142444188     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6793003     RMS=    0.7484457619E-02
guidesymcheck> mean and sd:         0.3936069195        0.3167713591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4137298055        0.3416806995 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10541 E=    -119.976964337704     steps=  100 RMS= 0.71747E-02 Markov E=    -120.679300252914     t=      644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10542 E=    -120.679281181804     steps=   91 RMS= 0.69362E-02 Markov E=    -120.679300252914     t=      644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10543 E=    -120.792792031290     steps=   92 RMS= 0.71231E-02 Markov E=    -120.679281181804     t=      644.2
guidesymopt> initial guidesym value for identity orientation=    -19.66428036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46671474    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47887199     iterations=     9 aa    -0.677852       -0.723674        0.689962E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67545941     iterations=    10 aa     0.966821        0.270013       -0.954208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96371194     iterations=     7 aa     -1.78148        0.163748         1.01602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23635811     iterations=    10 aa     0.323665         1.37389        0.558771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41254436     iterations=    13 aa     -1.10652        0.163755E-01     1.00647    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67545941     iterations=     8 aa    -0.288077         1.10559         1.88103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90740778     iterations=     9 aa    -0.899609E-01   -0.149400        -2.00679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47887199     iterations=     8 aa     0.223873         2.24955        0.779146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17782408     iterations=    21 aa      1.70827         2.40036        -1.10184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03099452     iterations=     9 aa     -1.15357       -0.983442        -1.12806    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72465539     iterations=    12 aa     0.501964        0.993283        -2.25298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96371194     iterations=    12 aa     -1.65058        0.521427        0.705574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20252761     iterations=     9 aa    -0.408300        0.437669        0.520647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47887199     iterations=    28 aa    -0.502192       -0.867390        0.486457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67545941     iterations=    14 aa      1.03515        0.955668E-01    -1.28219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42274690     iterations=    10 aa     -2.23357        -1.35771         1.38919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42274690     iterations=    10 aa     0.927789       -0.420131        0.746221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90740778     iterations=     7 aa     0.123232       -0.894276E-01    0.957353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67545941     iterations=     6 aa      1.09885       -0.700555        -2.44079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67545941     iterations=     9 aa     -2.29907       -0.134848       -0.804346    
guidesymopt> BEST orientation guidesym value     -20.72465539     for aa     0.5019639829        0.9932832074        -2.252975910     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7927920     RMS=    0.7123078239E-02
guidesymcheck> mean and sd:         0.4494540446        0.3946461070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.8542509001        1.8542509001       -3.4362961839
guidesymcheck> mean and sd:         0.4584242900        0.3992091611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9244216671        3.7786725672       -3.4362961839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10544 E=    -120.135316019383     steps=  110 RMS= 0.66828E-02 Markov E=    -120.792792031290     t=      644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10545 E=    -118.984457600824     steps=  200 RMS= 0.74882E-02 Markov E=    -120.792792031290     t=      644.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10546 E=    -120.199897047297     steps=   85 RMS= 0.71492E-02 Markov E=    -120.792792031290     t=      644.4
guidesymopt> initial guidesym value for identity orientation=    -19.81264553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66126487    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66126487     iterations=    15 aa     0.321667       -0.951718       -0.746929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00742932     iterations=     6 aa      1.05623         1.77465        -1.28977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47404882     iterations=    22 aa      2.05197        0.835176       -0.407534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47404882     iterations=    10 aa     0.845912        -1.08688         2.64830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92861280     iterations=    10 aa     0.428860        -1.69487        0.227269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15396852     iterations=     7 aa     -1.08408         1.31027         2.08518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78514346     iterations=    10 aa     -1.44053        0.433089        0.204057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02703136     iterations=    10 aa     0.766507         1.37721         2.53406    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83553557     iterations=    11 aa      1.22309         2.93035         1.44640    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83553557     iterations=     8 aa    -0.702217        0.594467        0.173874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20315917     iterations=    13 aa      3.22788         1.14937        -1.00572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24512533     iterations=    15 aa      1.24578         1.43455        0.205122    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00742932     iterations=     8 aa      1.60558         1.53796        -1.59615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00742932     iterations=    14 aa    -0.730463        -1.29238        -1.57545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66126487     iterations=     9 aa      1.02390         1.25286         3.00227    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83553557     iterations=    13 aa     -1.05709       -0.645898         2.44037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67835979     iterations=    16 aa      1.10325       -0.344983        -1.95053    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83553557     iterations=    10 aa    -0.994532        0.772506E-01     1.32749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92602794     iterations=     8 aa     -1.54469       -0.563438        0.450138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07527837     iterations=    19 aa     -1.51486         1.59538        0.648221    
guidesymopt> BEST orientation guidesym value     -20.83553557     for aa     -1.057085673       -0.6458984823         2.440371482     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1998970     RMS=    0.7149166971E-02
guidesymcheck> mean and sd:         0.4129612293        0.3712252421 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.0831402876        2.0831402876       -3.3141761389
guidesymcheck> mean and sd:         0.4271070876        0.3668656925 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6457504524        1.8554535389       -3.2374679249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10547 E=    -118.483836893022     steps=  132 RMS= 0.70196E-02 Markov E=    -120.199897047297     t=      644.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10548 E=    -119.832753819157     steps=  103 RMS= 0.77954E-02 Markov E=    -120.199897047297     t=      644.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10549 E=    -119.710098533612     steps=   56 RMS= 0.77687E-02 Markov E=    -120.199897047297     t=      644.6
guidesymopt> initial guidesym value for identity orientation=    -19.88523124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96506397    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86120879     iterations=    10 aa     -1.00917        0.329024E-01     1.39232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42201013     iterations=    10 aa    -0.692966       -0.701593       -0.147492E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00335417     iterations=     5 aa     -2.54875        0.203031         1.31654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92404261     iterations=     7 aa     -1.93204        0.389931        -1.00509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96506397     iterations=    11 aa     0.151946       -0.579799E-01    0.880354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75071881     iterations=    10 aa      1.15256        0.477861         2.14707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99662144     iterations=    17 aa     -1.82592        0.840181       -0.541011E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86120879     iterations=    24 aa    -0.771971        0.514761        0.369413    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86120879     iterations=     9 aa    -0.893065        0.325187        0.811456    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86120879     iterations=    14 aa    -0.711234        -2.38336        -1.08595    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85835122     iterations=    12 aa    -0.635840         1.09330         2.36926    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96506397     iterations=    21 aa      2.88219         1.35122       -0.237781    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85835122     iterations=    16 aa     0.147832         1.00627         1.17812    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86120879     iterations=    24 aa     -1.04020       -0.100559         1.62622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75071881     iterations=    17 aa    -0.249760E-01    -1.09394        -1.44119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75071881     iterations=    12 aa     -1.02913         1.90787       -0.317696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30959843     iterations=    11 aa      2.07474       -0.585375        -1.29203    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86120879     iterations=    17 aa    -0.676604        0.626815        0.742031E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08799853     iterations=     8 aa     0.297975       -0.912028         2.57602    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85835122     iterations=     5 aa    -0.256766        -2.27815        0.739299    
guidesymopt> BEST orientation guidesym value     -20.86120879     for aa     -1.040203609       -0.1005585634         1.626216128     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -119.7100985     RMS=    0.7768674367E-02
guidesymcheck> mean and sd:         0.4165098401        0.3695785990 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9967151676        1.9967151676       -3.2251510559
guidesymcheck> mean and sd:         0.4311226497        0.3720536163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5697168947        1.6780466868       -3.0727172314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10550 E=    -119.616720950820     steps=  127 RMS= 0.74784E-02 Markov E=    -119.710098533612     t=      644.7
guidesymopt> initial guidesym value for identity orientation=    -19.72760309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74203821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80468129     iterations=    11 aa     -1.54242       -0.112083E-01    0.100044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74203821     iterations=    11 aa      1.82089        -1.23710        0.175424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54755492     iterations=    10 aa    -0.155228E-01     2.31068       -0.853518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42317733     iterations=    11 aa     -1.11780         2.32544         1.14702    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91472963     iterations=    11 aa     0.563903         2.16270       -0.594065E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42317733     iterations=    13 aa    -0.767591       -0.473863       -0.505169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42317733     iterations=    13 aa    -0.558466       -0.696032        0.131710    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74203821     iterations=    14 aa    -0.140362        -2.36935       -0.933335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50387327     iterations=    11 aa     0.158096E-02     1.07622         1.41896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42317733     iterations=     9 aa      2.42934       -0.728200        -1.08850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54755492     iterations=    11 aa     0.561600       -0.796457       -0.310946    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74203821     iterations=    10 aa     0.180092         1.08912        -1.79395    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74203821     iterations=    18 aa    -0.842399        0.451682        0.482164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88178105     iterations=     8 aa    -0.217248         1.60857         2.00691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84717061     iterations=    13 aa     0.199963        0.497640E-02   -0.101211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54755492     iterations=    16 aa     -2.20757        0.440874        0.660722    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74203821     iterations=    18 aa      2.32646        0.326348E-02    0.815212    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74203821     iterations=    14 aa     0.654225        -2.16121       -0.577645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54755492     iterations=     8 aa     -2.25202        0.292487        0.732509    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74203821     iterations=    18 aa     0.672483         1.09739        -2.46408    
guidesymopt> BEST orientation guidesym value     -20.74203821     for aa    -0.8423991245        0.4516818949        0.4821636688     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.6167210     RMS=    0.7478421339E-02
guidesymcheck> mean and sd:         0.4294514727        0.3377743567 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5513594716        1.5513594716       -2.8942660308
guidesymcheck> mean and sd:         0.4221939234        0.3193122521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4800328138        1.6314041919       -3.1538431456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10551 E=    -119.126788953526     steps=  157 RMS= 0.64439E-02 Markov E=    -119.616720950820     t=      644.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10552 E=    -119.934350640978     steps=   68 RMS= 0.60424E-02 Markov E=    -119.616720950820     t=      644.9
guidesymopt> initial guidesym value for identity orientation=    -19.97635915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13847069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73409487     iterations=    12 aa     0.439175       -0.204439        -1.34186    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13847069     iterations=    10 aa     -1.03206        0.108003         1.21840    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00270893     iterations=     9 aa      2.03711        0.215953       -0.320132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91967807     iterations=     8 aa     0.469306       -0.985852        0.877404    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13847069     iterations=    13 aa     0.637016         1.11781        -2.37113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32969184     iterations=    17 aa     -1.19101         1.76534       -0.187727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98384834     iterations=    17 aa     0.240872E-02    0.289800E-01     2.92372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91967807     iterations=    12 aa    -0.750828       -0.847335        -1.23065    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13847069     iterations=    12 aa    -0.638006        0.729050       -0.152095    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13847069     iterations=    17 aa    -0.980067        -1.16391         2.88821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48520645     iterations=    10 aa     0.777012        0.576009       -0.333114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91967807     iterations=    14 aa     -1.24179         1.79912        0.764245    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13847069     iterations=     9 aa     0.510077         1.12572        -2.21393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88526985     iterations=    14 aa    -0.829711E-01    0.711465         2.12470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32969184     iterations=    13 aa     -2.20692        0.318113        0.777797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00702133     iterations=     8 aa    -0.251709        0.712887         1.53640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88298740     iterations=    11 aa    -0.662502        -1.19832       -0.833816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32969184     iterations=    12 aa    -0.624088         2.08100       -0.539007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01873298     iterations=    12 aa      1.09548        -1.35959         2.17243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96484417     iterations=     8 aa      1.45469        0.269793        -1.22380    
guidesymopt> BEST orientation guidesym value     -21.13847069     for aa     -1.032055185        0.1080025695         1.218401413     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9343506     RMS=    0.6042404647E-02
guidesymcheck> mean and sd:         0.3710226022        0.3304943994 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.3940050717        1.3940050717       -3.5920745761
       7        1.4064578998        1.4064578998       -3.6029884909
guidesymcheck> suggest replacing atom        7 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10553 E=     -119.3362970701 steps=   87 RMS= 0.79028E-02                               t=      645.0
guidesymcheck> suggest replacing atom        6 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10554 E=     -119.8659280089 steps=  116 RMS= 0.52989E-02                               t=      645.0
guidesymcheck> mean and sd:         0.3920539830        0.3516701035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5800479975        1.9187877995       -3.4613104292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10555 E=    -120.256975116208     steps=  100 RMS= 0.72940E-02 Markov E=    -119.934350640978     t=      645.1
guidesymopt> initial guidesym value for identity orientation=    -20.13257080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90376987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11786993     iterations=    13 aa     0.874912       -0.422895        -1.14010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05899228     iterations=    10 aa      1.14458        -2.69408        0.825222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45248293     iterations=    11 aa     -1.71753        -1.45353        0.354488E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10067343     iterations=     9 aa    -0.685059        -1.55643         1.63498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12669749     iterations=     9 aa      2.77534       -0.325811       -0.700370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85656195     iterations=     7 aa    -0.280296       -0.296939         1.67035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05899228     iterations=    11 aa     0.148192        0.593581         1.44104    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90376987     iterations=     7 aa    -0.932170        -1.01404         2.77036    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90376987     iterations=     7 aa     0.805230         1.07428        -2.69397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38939013     iterations=     9 aa    -0.962939       -0.475740E-01   -0.817987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64668228     iterations=    12 aa      1.17511        0.681998         2.71491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05100795     iterations=     7 aa    -0.441755        -2.55777         1.48767    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90376987     iterations=    10 aa     -1.02641       -0.605989         2.27591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29582310     iterations=    12 aa    -0.979267        -1.88710        0.607835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45248293     iterations=    19 aa     -1.15266        -1.96768        0.395725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08928743     iterations=    19 aa     0.346708        -2.29473         1.78141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38316658     iterations=    10 aa     -2.36189        0.370083        0.499896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65848151     iterations=    10 aa     0.437670         2.20528       -0.662776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38964646     iterations=    14 aa     0.713795E-01     2.40377        0.773109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38964646     iterations=    11 aa    -0.412710       -0.778659        0.577776    
guidesymopt> BEST orientation guidesym value     -20.90376987     for aa      2.167685640       -0.6409096846        0.4675699176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2569751     RMS=    0.7293986026E-02
guidesymcheck> mean and sd:         0.4777600432        0.4177535325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7430293314        1.7430293314       -3.2444820231
guidesymcheck> mean and sd:         0.4584478151        0.4127926703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10556 E=    -118.770987843186     steps=   53 RMS= 0.63326E-02 Markov E=    -120.256975116208     t=      645.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10557 E=    -120.012465569485     steps=  169 RMS= 0.79231E-02 Markov E=    -120.256975116208     t=      645.2
guidesymopt> initial guidesym value for identity orientation=    -20.04101916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73297840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07668255     iterations=     8 aa     0.619595         1.61227        -1.31791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72123080     iterations=    11 aa      1.33721        -1.74329       -0.181736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72123080     iterations=    11 aa      1.89105         2.07342         1.44366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72123080     iterations=    12 aa     0.515210         1.11266        -2.26118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06480797     iterations=    25 aa    -0.214014        0.656530E-01     1.73171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96181015     iterations=     8 aa      2.37264         1.71547        0.608112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43876334     iterations=     9 aa    -0.936901E-01    -1.01378         1.45028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72123080     iterations=    10 aa      2.16777       -0.586813        0.544439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43876334     iterations=    14 aa     -2.40528         1.81468         1.45707    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73297840     iterations=     9 aa     0.245714       -0.787202       -0.865848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07668255     iterations=    11 aa     -1.66544        -1.25904        -2.04092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43430327     iterations=     5 aa     -1.08256        0.502373        0.780994    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73297840     iterations=    11 aa    -0.730508       -0.878785        -2.69446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00204659     iterations=    13 aa     0.561916        0.545146E-01    -1.41392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37536512     iterations=     9 aa      1.11467        -1.10618         1.43715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43876334     iterations=    12 aa    -0.815648       -0.442439       -0.362035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72123080     iterations=    24 aa      2.06515       -0.823008        0.419755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50738082     iterations=    12 aa    -0.469998         1.19121         2.46544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43876334     iterations=     8 aa    -0.650496         2.43692         1.13862    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73297840     iterations=     8 aa    -0.142640E-01   -0.879292        -1.46363    
guidesymopt> BEST orientation guidesym value     -20.73297840     for aa    -0.1426396286E-01   -0.8792916081        -1.463627110     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0124656     RMS=    0.7923132934E-02
guidesymcheck> mean and sd:         0.4553206177        0.3648048986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9355397276        1.9355397276       -3.2782483672
guidesymcheck> mean and sd:         0.4290026260        0.3146895015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4618584865        1.6087266309       -3.4248285896
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10558 E=    -118.551947040547     steps=  110 RMS= 0.71617E-02 Markov E=    -120.012465569485     t=      645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10559 E=    -120.015121139090     steps=   73 RMS= 0.59558E-02 Markov E=    -120.012465569485     t=      645.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10560 E=    -119.776294331078     steps=   74 RMS= 0.77885E-02 Markov E=    -120.015121139090     t=      645.4
guidesymopt> initial guidesym value for identity orientation=    -20.14833344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76288115    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76288115     iterations=    14 aa    -0.577673       -0.640910        0.261177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73263910     iterations=    11 aa      2.62723        -1.31060         1.56945    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12517840     iterations=    12 aa     0.958682         2.43928       -0.988822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16946793     iterations=    10 aa    -0.181011        -2.33660         1.37253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94816127     iterations=    17 aa     0.554588        0.929376        -2.48489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41138399     iterations=     8 aa     0.245045       -0.326754        -1.61369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73263910     iterations=    13 aa     -1.19281        -1.78224        0.815678E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71228741     iterations=    17 aa     0.757938        0.580023       -0.144678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17657144     iterations=     8 aa      1.40208       -0.231028E-01     1.08686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94816127     iterations=    10 aa    -0.873072        0.361809E-01     1.37728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94816127     iterations=    17 aa      2.23838       -0.806602        0.417096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30563388     iterations=     9 aa      1.51503        -1.92925       -0.622782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76288115     iterations=    19 aa     0.331725         2.37833        0.738110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41138399     iterations=    13 aa     -2.30952         1.60105       -0.246598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27562510     iterations=    13 aa     0.549774        -2.75155        0.629677    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36208719     iterations=    11 aa     -1.37623       -0.848663        -1.52119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76288115     iterations=    10 aa      2.08509        0.963224       -0.276142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94816127     iterations=     5 aa    -0.893390       -0.444863E-01     1.54712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28436973     iterations=    12 aa     0.890144       -0.836028         1.45124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19674121     iterations=     9 aa    -0.379805E-01   -0.818217E-01   -0.811041    
guidesymopt> BEST orientation guidesym value     -21.12517840     for aa     0.9586816978         2.439281469       -0.9888223046     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7762943     RMS=    0.7788497561E-02
guidesymcheck> mean and sd:         0.3828092238        0.3570507974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.4138054765        2.4138054765       -3.2595167761
guidesymcheck> mean and sd:         0.4174386943        0.4034467347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.3227651077        4.7365705842       -3.2595167761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10561 E=    -119.385004249191     steps=  132 RMS= 0.75410E-02 Markov E=    -119.776294331078     t=      645.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10562 E=    -119.173679859366     steps=  106 RMS= 0.58668E-02 Markov E=    -119.776294331078     t=      645.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10563 E=    -118.891453569531     steps=  197 RMS= 0.65888E-02 Markov E=    -119.776294331078     t=      645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10564 E=    -119.776238320820     steps=   63 RMS= 0.65128E-02 Markov E=    -119.776294331078     t=      645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10565 E=    -119.775326915107     steps=  104 RMS= 0.74237E-02 Markov E=    -119.776238320820     t=      645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10566 E=    -120.145360723881     steps=   94 RMS= 0.72037E-02 Markov E=    -119.775326915107     t=      645.8
guidesymopt> initial guidesym value for identity orientation=    -20.21852109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04882240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46549852     iterations=     7 aa    -0.499719       -0.860405       -0.595229E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66826526     iterations=    15 aa     0.470964         1.15727        -2.12257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31779730     iterations=    13 aa     -1.82468       -0.863846E-01    -2.33144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41435660     iterations=    20 aa      1.00521       -0.999237         2.05579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36637000     iterations=     6 aa      1.44327        0.930649E-01     1.58876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40262254     iterations=    10 aa     0.742039E-01    0.121832        -1.14059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29054646     iterations=    13 aa    -0.379998E-01    -1.37868         1.46760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48639812     iterations=    16 aa      1.37271        0.863217        0.582810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28375567     iterations=    15 aa      1.61505        0.708886        -1.24182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28375567     iterations=    14 aa    -0.118859         1.64175        0.629368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15434227     iterations=    11 aa     -1.29662         1.01074       -0.642545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74930192     iterations=    10 aa     0.670400        0.661960       -0.358231E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36637000     iterations=     8 aa     0.964961         1.98147        -1.47712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73983939     iterations=    18 aa     0.418326        0.896338        -2.29939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15434227     iterations=     7 aa      1.29373         1.19697         1.52801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32238933     iterations=     9 aa      2.65767       -0.727491       -0.666748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31779730     iterations=    14 aa      2.40162        0.387146E-01    -1.86334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42476718     iterations=    22 aa     0.218389        0.994986        -1.17543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73983939     iterations=    11 aa      2.52530        0.575450        0.885621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73983939     iterations=    24 aa     0.889575        0.820438        -2.98685    
guidesymopt> BEST orientation guidesym value     -21.04882240     for aa     0.8409816183       -0.1973533977         1.186207144     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1453607     RMS=    0.7203717557E-02
guidesymcheck> mean and sd:         0.4391071487        0.3759064120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5965454566        1.5965454566       -2.8551212928
guidesymcheck> mean and sd:         0.3969459987        0.2982341052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4749380783        2.7403406722       -3.6942000947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10567 E=    -119.111773691679     steps=  152 RMS= 0.78720E-02 Markov E=    -120.145360723881     t=      646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10568 E=    -119.976142781245     steps=  104 RMS= 0.57562E-02 Markov E=    -120.145360723881     t=      646.0
guidesymopt> initial guidesym value for identity orientation=    -20.52022081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06792814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84514894     iterations=     8 aa     -1.87368        -1.14337       -0.652747    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44917468     iterations=    26 aa     -1.19810        -3.07487         1.32005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90551259     iterations=    11 aa     -1.38688         1.96039       -0.521287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68586284     iterations=    13 aa    -0.139754        -1.48730       -0.288052    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.44917468     iterations=     8 aa     0.348451E-01     2.38952       -0.707419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89962864     iterations=    11 aa      2.24881        -1.19572        -1.49536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43475519     iterations=    11 aa     -1.67058         1.52698       -0.685914    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06792814     iterations=    15 aa     0.807915        0.442210       -0.429050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89962864     iterations=    11 aa      1.80453         1.06524       -0.446274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60418990     iterations=    10 aa     0.340107         3.15737        0.729473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97113326     iterations=     7 aa      1.61249        -1.48828       -0.488939E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90551259     iterations=    13 aa     0.614424       -0.533615       -0.561867    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68407534     iterations=     8 aa     0.238972        0.335702E-01     1.08703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96771493     iterations=    11 aa      1.46305       -0.829393       -0.925131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83452538     iterations=     9 aa     -1.41398         1.75981         1.31688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73217030     iterations=     9 aa     0.510332         2.13293        -1.25616    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.44917468     iterations=    11 aa     0.830326       -0.336335        0.935205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89962864     iterations=    10 aa     0.933327        -1.11659         2.38737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68407534     iterations=     9 aa      2.95596         1.42092       -0.285180    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83452538     iterations=    10 aa      1.58589       -0.686070         2.61008    
guidesymopt> BEST orientation guidesym value     -21.44917468     for aa     0.3484513670E-01     2.389519859       -0.7074194264     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9761428     RMS=    0.5756236233E-02
guidesymcheck> mean and sd:         0.4303707490        0.4582174758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.3379721471        2.3379721471       -3.3562809149
guidesymcheck> mean and sd:         0.4257583058        0.4189052435 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0224314784        2.4669035670       -3.1577132165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10569 E=    -119.975982482184     steps=   48 RMS= 0.79501E-02 Markov E=    -119.976142781245     t=      646.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10570 E=    -119.782217509832     steps=   83 RMS= 0.70109E-02 Markov E=    -119.975982482184     t=      646.1
guidesymopt> initial guidesym value for identity orientation=    -20.40256754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33721966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16526045     iterations=     9 aa      1.73592        -1.36934        -1.23631    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24707675     iterations=     6 aa      1.15007         1.96062         2.04566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98627090     iterations=    12 aa    -0.896470        0.233470         1.03900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38616677     iterations=    11 aa     0.421235       -0.917030E-01     2.99764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30381141     iterations=     9 aa      1.52670        -2.22048       -0.692616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54680630     iterations=    10 aa     -1.34065         1.35572         1.18315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81133312     iterations=    10 aa     -2.28031       -0.589120       -0.953131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64290193     iterations=    15 aa     0.343436        0.289667       -0.198495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33721966     iterations=    14 aa     -2.03738        -2.13623         1.34003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50898926     iterations=    10 aa    -0.826675         1.65631       -0.215348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52900917     iterations=    16 aa      2.25514        -2.01845       -0.373047E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24707675     iterations=     7 aa     -1.52942       -0.399562         1.16067    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33721966     iterations=    13 aa     0.663808       -0.550981        0.355949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85594692     iterations=    18 aa     -1.36361        0.922674        -1.20560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98627090     iterations=    17 aa    -0.382148        0.810246       -0.593193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43142478     iterations=    11 aa      1.14224        0.679168        -2.31443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98627090     iterations=    12 aa     0.604861        -2.23370       -0.517653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85594692     iterations=    17 aa      1.54145        0.532414        0.247760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81133312     iterations=     9 aa    -0.797469        -2.02438        0.710006E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98627090     iterations=    13 aa     -1.03401       -0.464044         2.26748    
guidesymopt> BEST orientation guidesym value     -21.33721966     for aa     0.6638081869       -0.5509805851        0.3559485506     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7822175     RMS=    0.7010900608E-02
guidesymcheck> mean and sd:         0.4064976057        0.3524513510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5331466493        1.5331466493       -3.0722903613
guidesymcheck> mean and sd:         0.3959462085        0.3321921807 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.4016744759        2.5882232898       -3.0211256300
      46        1.6271096727        2.5247201112       -3.5943398173
guidesymcheck> suggest replacing atom       46 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10571 E=     -119.5404626067 steps=  106 RMS= 0.78217E-02                               t=      646.2
guidesymcheck> suggest replacing atom       41 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10572 E=     -119.1837039131 steps=   60 RMS= 0.73368E-02                               t=      646.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10573 E=    -119.608566387384     steps=  109 RMS= 0.66040E-02 Markov E=    -119.782217509832     t=      646.3
guidesymopt> initial guidesym value for identity orientation=    -20.58132747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06420061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65377973     iterations=    14 aa    -0.482681       -0.199265E-01    0.987068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65055609     iterations=     8 aa      2.88295       -0.953630       -0.322972    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06420061     iterations=    10 aa      2.39588        0.418308        0.961739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65055609     iterations=     8 aa     0.566679E-01   -0.259682         1.84741    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.47755702     iterations=     9 aa     -1.39190         1.82564       -0.263492E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48398474     iterations=     8 aa     0.608995        -1.71565        -1.13711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57451652     iterations=     8 aa    -0.157942         1.51939       -0.165161    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47755702     iterations=    10 aa     -1.41442         1.80812       -0.135072E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64449246     iterations=     6 aa     -1.06614        -1.54976       -0.585001    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47755702     iterations=    16 aa    -0.453135E-01     2.39060       -0.658213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06420061     iterations=    24 aa    -0.981126        0.722132E-01     1.28107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65377973     iterations=    15 aa    -0.484893       -0.396481E-01     1.06610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44446013     iterations=    10 aa      1.32714         1.06571       -0.586281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30357956     iterations=     6 aa     0.103621E-01     2.20463       -0.136118E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47755702     iterations=    13 aa      2.85201         1.19476        -1.33775    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.47755702     iterations=     8 aa    -0.144009       -0.934592        -1.54974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64449246     iterations=     8 aa     0.744544         1.10693       -0.699046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87761933     iterations=    11 aa     -1.38589       -0.305610         1.70659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48398474     iterations=     8 aa      1.51327       -0.734272        0.755841E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06420061     iterations=     7 aa      1.39165        -1.74759       -0.144724    
guidesymopt> BEST orientation guidesym value     -21.47755702     for aa      2.852011479         1.194762830        -1.337748861     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6085664     RMS=    0.6604038721E-02
guidesymcheck> mean and sd:         0.3895683928        0.3330186265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8032935231        1.8032935231       -3.4945680992
guidesymcheck> mean and sd:         0.4107031232        0.3763233248 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      40        1.6554248327        2.8549913679       -3.6426279873
      46        1.7239309404        2.0388811473       -3.3910238125
      48        1.7765061530        1.8009298545       -3.3689289628
guidesymcheck> suggest replacing atom       48 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10574 E=     -119.0198291337 steps=   76 RMS= 0.73221E-02                               t=      646.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10575 E=     -118.8724864835 steps=   72 RMS= 0.51673E-02                               t=      646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10576 E=    -119.761967422559     steps=  111 RMS= 0.77319E-02 Markov E=    -119.608566387384     t=      646.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.18820375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75435074    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78780083     iterations=    15 aa     0.654661        0.584130        0.195997E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79430443     iterations=    14 aa      2.33888        -1.10816        -1.40912    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.56410503     iterations=    11 aa    -0.982082       -0.864290        -2.83225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55053369     iterations=    17 aa     -2.33543        0.755496        -1.96875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80210583     iterations=    10 aa      1.11569        -1.26384        -1.38577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80210583     iterations=     7 aa     0.460184E-01     2.09572         2.22356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99413090     iterations=     6 aa    -0.170971        0.918982        -1.49150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40577331     iterations=    13 aa     0.550943E-01   -0.961052        -2.42057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94984151     iterations=    16 aa     0.453109        0.594757        -2.93453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94984151     iterations=     9 aa      2.65561        0.986555        0.630418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99413090     iterations=     9 aa     0.639672         1.07276        -2.78029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79430443     iterations=    11 aa      2.32594        -1.17822        -1.42674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94984151     iterations=    15 aa      2.52272       -0.867171        0.250670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35576118     iterations=     9 aa     0.375141        0.202716        0.354634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79430443     iterations=     8 aa     -1.43548         2.05759         1.32439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78780083     iterations=     9 aa     -2.40244        0.568771       -0.942532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79430443     iterations=     9 aa    -0.948422         2.19501         1.15378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79430443     iterations=     8 aa    -0.453746       -0.913159        0.333554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99413090     iterations=    14 aa      2.25599         1.21272         1.01467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49048296     iterations=     7 aa    -0.155244         2.52267         1.16557    
guidesymopt> BEST orientation guidesym value     -21.56410503     for aa    -0.9820815691       -0.8642902330        -2.832249527     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7619674     RMS=    0.7731857090E-02
guidesymcheck> mean and sd:         0.3872230938        0.3845063634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.1125763970        2.1125763970       -2.6919049303
guidesymcheck> mean and sd:         0.3831090336        0.3998971434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.3577209697        2.4113610069       -3.3198460673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10577 E=    -119.822649439026     steps=   66 RMS= 0.57631E-02 Markov E=    -119.761967422559     t=      646.6
guidesymopt> initial guidesym value for identity orientation=    -20.40847368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92814742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52496498     iterations=     7 aa      1.40759         1.85522        0.707335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46750483     iterations=     6 aa     0.508852         1.04087       -0.251129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52496498     iterations=    10 aa      1.54068        -2.03415        -1.15799    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02007349     iterations=    16 aa      2.38882       -0.716718        0.395005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22240069     iterations=    10 aa    -0.139637         1.52810         1.49611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49478522     iterations=    10 aa    -0.728139E-01    0.963353E-01    0.638929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75110995     iterations=    10 aa     -1.22547        -1.87189        0.324263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47263607     iterations=    11 aa    -0.818402        -1.31160       -0.663936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63191879     iterations=     8 aa     -2.30238        0.876608       -0.113661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50820696     iterations=    14 aa    -0.501219       -0.483633       -0.216525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38350485     iterations=    15 aa     0.376893        -1.73894       -0.278414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59887099     iterations=    10 aa     0.230047         1.38780        0.284635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75110995     iterations=     7 aa     -2.33587        0.640193E-01   -0.769744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92814742     iterations=    19 aa     -2.00509        -2.05068        -1.42121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68679328     iterations=    18 aa    -0.535284       -0.789570        0.323448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48157755     iterations=     9 aa      1.81476       -0.300979         2.00604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47263607     iterations=     8 aa      1.24284        -1.18204         1.48674    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02007349     iterations=    22 aa      1.38699         2.83478         1.08513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48366048     iterations=     9 aa    -0.470424        0.202308        -1.96522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49497497     iterations=    16 aa      1.16220       -0.848861        0.136139    
guidesymopt> BEST orientation guidesym value     -21.02007349     for aa      1.386985318         2.834783749         1.085132937     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8226494     RMS=    0.5763074274E-02
guidesymcheck> mean and sd:         0.4560064268        0.3776291463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7434194246        1.7434194246       -3.6951528295
guidesymcheck> mean and sd:         0.4864657587        0.4625566350 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.5221581689        3.3262518567       -3.3073496754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10578 E=    -119.947679030963     steps=   74 RMS= 0.60506E-02 Markov E=    -119.822649439026     t=      646.6
guidesymopt> initial guidesym value for identity orientation=    -20.28423267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92716494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52864357     iterations=     9 aa     -1.88440       -0.785890         1.52319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37565102     iterations=     6 aa     -1.81537       -0.850551         1.88238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39356477     iterations=     9 aa     0.229531       -0.763410        -1.95879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60040159     iterations=     9 aa     -2.13313         1.54185        -1.26301    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67860917     iterations=    11 aa    -0.215817         1.03273         1.60017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33914892     iterations=    11 aa     0.902232         1.08369       -0.551674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48307618     iterations=     9 aa     0.143153E-01   -0.238005        -1.67872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51022435     iterations=    15 aa    -0.437188         2.09279        0.761998    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92716494     iterations=     9 aa     0.295452        -2.31373       -0.772975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48073388     iterations=    11 aa    -0.393605        -1.03093         1.76146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48073388     iterations=    14 aa    -0.730250        0.919352        -2.07388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33914892     iterations=    12 aa    -0.518940        -1.67600        0.911017E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27481883     iterations=     9 aa    -0.751002        -1.36418         2.05124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39081521     iterations=     8 aa     -1.08583       -0.311170         2.72100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55734564     iterations=    10 aa      1.36262        0.741442        0.818229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35462008     iterations=     8 aa      1.94956        -2.20931       -0.664630    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32955766     iterations=    11 aa    -0.140566         2.40156       -0.619252    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32955766     iterations=    11 aa    -0.336440       -0.922836        -1.94067    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32955766     iterations=     7 aa     -2.46936        -1.07707         1.13014    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32955766     iterations=    24 aa     0.987378        0.660927         2.70989    
guidesymopt> BEST orientation guidesym value     -21.32955766     for aa     0.9873775721        0.6609274469         2.709893575     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9476790     RMS=    0.6050605449E-02
guidesymcheck> mean and sd:         0.4265062282        0.4165723650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0782515776        2.0782515776       -3.6394213087
guidesymcheck> mean and sd:         0.4058876531        0.4055196612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.6451497802        2.7982402463       -3.0965613511
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10579 E=    -119.113440270313     steps=  129 RMS= 0.68406E-02 Markov E=    -119.947679030963     t=      646.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10580 E=    -118.944445334549     steps=   89 RMS= 0.66562E-02 Markov E=    -119.947679030963     t=      646.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10581 E=    -120.206779769096     steps=  118 RMS= 0.65633E-02 Markov E=    -119.947679030963     t=      646.9
guidesymopt> initial guidesym value for identity orientation=    -20.23238971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78103540    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78103540     iterations=    10 aa     0.250211        -1.07318         1.66863    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78103540     iterations=     9 aa     -1.15516        0.339956        -2.11980    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85384116     iterations=    13 aa     -1.02883        -1.89254        0.106892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30686745     iterations=     7 aa      1.37815        0.914766       -0.468310    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03435394     iterations=     8 aa    -0.457556        0.836560       -0.656836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68729703     iterations=    10 aa     0.577760        -2.42714       -0.374667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78103540     iterations=     8 aa      2.40540       -0.609786        -1.17633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28536727     iterations=     9 aa     -1.43268         2.60009        0.373122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28536727     iterations=     8 aa     0.825405E-01   -0.312406         1.55690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64925770     iterations=    15 aa      2.48228       -0.400204       -0.668261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64767341     iterations=    15 aa      2.05126        0.652182        -1.90758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74752951     iterations=     9 aa     0.269226        -2.70906       -0.362666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85384116     iterations=    11 aa     0.657987        -2.23693        0.966335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64948469     iterations=    13 aa      1.57258       -0.631401         2.78448    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03435394     iterations=     7 aa    -0.100655        -2.39046       -0.944141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39024445     iterations=     8 aa      2.01441       -0.382103         1.43197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74752951     iterations=    11 aa      2.44932        -1.13746        0.286446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78103540     iterations=     8 aa    -0.415088       -0.880403        0.451400    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03435394     iterations=     9 aa     -2.14037        -1.95768        -1.45433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35770134     iterations=     7 aa    -0.232592        0.304216         3.09639    
guidesymopt> BEST orientation guidesym value     -21.03435394     for aa    -0.4575556371        0.8365603947       -0.6568359269     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2067798     RMS=    0.6563309724E-02
guidesymcheck> mean and sd:         0.4868014299        0.3837816051 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6823815608        1.6823815608       -3.5334994694
      48        1.7713883653        1.7713883653       -3.6261446106
guidesymcheck> suggest replacing atom       48 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10582 E=     -119.1371273109 steps=   94 RMS= 0.49047E-02                               t=      647.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10583 E=     -119.1887168758 steps=   93 RMS= 0.66449E-02                               t=      647.0
guidesymcheck> mean and sd:         0.4753679582        0.3765891306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.1433258440        2.4481667877       -3.2840363531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10584 E=    -119.511690954885     steps=  167 RMS= 0.72063E-02 Markov E=    -120.206779769096     t=      647.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10585 E=    -120.644769553752     steps=  114 RMS= 0.67509E-02 Markov E=    -120.206779769096     t=      647.1
guidesymopt> initial guidesym value for identity orientation=    -20.04130054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29764224    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61418006     iterations=    13 aa      2.07228        0.959552       -0.353429    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80763435     iterations=    11 aa     0.785331       -0.219464        0.634321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02307030     iterations=     7 aa    -0.544328       -0.528252        -1.57489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77862511     iterations=    18 aa     0.492830       -0.692372       -0.166320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76579983     iterations=    19 aa     -1.30470         1.76806       -0.247445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29428383     iterations=     8 aa     0.333432        0.372419        -2.28244    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61418006     iterations=    11 aa     0.256548         2.35318        0.715820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05936390     iterations=     8 aa     -2.04756        0.574264        -1.72692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59411682     iterations=    14 aa     -1.14767        -1.04490         2.52466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08611053     iterations=     9 aa     -1.58147        0.493910        0.599377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33496498     iterations=    16 aa     0.861429       -0.917837E-01    -1.79453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35337148     iterations=    12 aa    -0.177266        -1.47822       -0.471134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59411682     iterations=    13 aa     -1.16060       -0.997486         2.48083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98278349     iterations=     6 aa    -0.468468        -1.49953       -0.265815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29428383     iterations=    13 aa    -0.282809        0.288746        0.681742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59411682     iterations=    23 aa     -1.05062        -1.32727         2.76385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59411682     iterations=    18 aa    -0.728919        0.823704       -0.212688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52937362     iterations=    21 aa     0.319210E-01     1.16927         1.21359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59411682     iterations=    16 aa     -1.07027        0.350974        0.735967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35337148     iterations=    12 aa      1.07080        -1.11571        0.955894    
guidesymopt> BEST orientation guidesym value     -20.80763435     for aa     0.7853313613       -0.2194638764        0.6343205897     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6447696     RMS=    0.6750899068E-02
guidesymcheck> mean and sd:         0.4775288112        0.4010446898 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.8558736639        1.8558736639       -3.6741746792
      56        2.4351283837        2.4351283837       -3.1736488274
guidesymcheck> suggest replacing atom       56 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10586 E=     -119.3744598613 steps=   69 RMS= 0.79316E-02                               t=      647.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10587 E=     -119.6797105125 steps=  152 RMS= 0.45337E-02                               t=      647.3
guidesymcheck> mean and sd:         0.4616876949        0.3302999050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7600301953        2.7475886943       -3.3006527452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10588 E=    -120.105511396412     steps=  183 RMS= 0.63806E-02 Markov E=    -120.644769553752     t=      647.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10589 E=    -120.365629188635     steps=   70 RMS= 0.62213E-02 Markov E=    -120.644769553752     t=      647.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10590 E=    -120.587668745629     steps=   83 RMS= 0.50519E-02 Markov E=    -120.644769553752     t=      647.5
guidesymopt> initial guidesym value for identity orientation=    -20.02093309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78008249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28495689     iterations=    14 aa     0.124994        0.130731        0.259912E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67224710     iterations=    12 aa      1.14593        0.136232        -1.34541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67224710     iterations=    11 aa    -0.658562E-01     1.15520         1.36508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47953369     iterations=    13 aa     -1.87348         1.72394         1.26232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47953369     iterations=    15 aa     -1.33396        0.597316        -2.79084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50954782     iterations=    12 aa    -0.138118        0.939558         1.51101    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35114980     iterations=    13 aa      1.58152       -0.346251       -0.522937    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88360008     iterations=    15 aa     0.802305       -0.215007        0.656001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67224710     iterations=    25 aa     0.893498        0.589695       -0.513708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78008249     iterations=    17 aa     -2.52168       -0.608281         1.07330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97408470     iterations=     7 aa     0.204451       -0.382088         2.73693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24455614     iterations=    11 aa     -2.66289        0.883423       -0.224740    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03352099     iterations=     7 aa      2.47037        -1.18931        0.416197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47953369     iterations=    10 aa      2.42245        0.255773        -1.10629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17070584     iterations=     8 aa    -0.349048        -1.01838         2.84213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51665071     iterations=     9 aa     -2.38895         1.46620        -1.08468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17161428     iterations=     5 aa     0.899142        0.112029        -2.72577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28186015     iterations=    17 aa      1.79845       -0.530520         1.74683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28495689     iterations=    10 aa     -2.36835         2.02574       -0.281945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19490847     iterations=    12 aa    -0.384859        -1.10756       -0.119621    
guidesymopt> BEST orientation guidesym value     -20.88360008     for aa     0.8023050477       -0.2150073350        0.6560010335     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5876687     RMS=    0.5051852692E-02
guidesymcheck> mean and sd:         0.4553221935        0.3944686433 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.1210789762        2.1210789762       -3.3912334361
guidesymcheck> mean and sd:         0.4866099168        0.4257090401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9282884689        4.0493674451       -3.3912334361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10591 E=    -119.002432819876     steps=  129 RMS= 0.72767E-02 Markov E=    -120.587668745629     t=      647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10592 E=    -121.103366520102     steps=  102 RMS= 0.66408E-02 Markov E=    -120.587668745629     t=      647.7
guidesymopt> initial guidesym value for identity orientation=    -19.80925337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59390885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49886996     iterations=    13 aa    -0.775843        0.507767        0.313378    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59390885     iterations=    19 aa    -0.150597         1.12295         1.74839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59390885     iterations=    14 aa     -2.32476        0.466315        -1.01794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60384922     iterations=    15 aa    -0.387228         1.19353         1.87406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51391114     iterations=    15 aa     0.767847E-01    -2.23729       -0.901877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06798592     iterations=     6 aa     -1.59429         2.59061        0.373486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51391114     iterations=    16 aa      1.84982        -1.02008        0.308835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13163893     iterations=     8 aa    -0.909808         1.71186        -1.70787    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60384922     iterations=     8 aa     -1.05346         1.09889         2.61219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53601117     iterations=     8 aa    -0.367547        -1.05606        -2.38027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51391114     iterations=    16 aa      2.25568        0.772069         1.21670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59390885     iterations=     9 aa     0.570509        0.801909        0.386912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09624278     iterations=    11 aa    -0.491852       -0.435587E-01     1.03284    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13163893     iterations=    11 aa     -1.60988       -0.763265E-01   -0.498337E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59390885     iterations=    13 aa     0.315290        -2.36023         1.03842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13163893     iterations=    18 aa      1.35552        0.801079        0.719456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06739581     iterations=     7 aa     -2.66326         1.39711       -0.331191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09624278     iterations=     8 aa      2.42841        -1.10982        0.615208E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60384922     iterations=    11 aa      1.27547        -2.13767         1.38486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51391114     iterations=    22 aa      1.91457       -0.911150        0.379921    
guidesymopt> BEST orientation guidesym value     -20.60384922     for aa    -0.3872280381         1.193530159         1.874057822     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1033665     RMS=    0.6640760602E-02
guidesymcheck> mean and sd:         0.4791024994        0.3371550347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4785031351        0.3786360260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9174994804        2.4985910030       -3.2533109647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10593 E=    -121.103802857552     steps=   80 RMS= 0.67458E-02 Markov E=    -121.103366520102     t=      647.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10594 E=    -119.132683918783     steps=   54 RMS= 0.68880E-02 Markov E=    -121.103802857552     t=      647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10595 E=    -120.402673876443     steps=   68 RMS= 0.56290E-02 Markov E=    -121.103802857552     t=      647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10596 E=    -119.825942500959     steps=  123 RMS= 0.73650E-02 Markov E=    -121.103802857552     t=      647.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10597 E=    -120.343679950528     steps=  204 RMS= 0.77958E-02 Markov E=    -121.103802857552     t=      648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10598 E=    -120.228390652364     steps=  106 RMS= 0.60552E-02 Markov E=    -121.103802857552     t=      648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10599 E=    -120.226905699266     steps=  110 RMS= 0.72167E-02 Markov E=    -121.103802857552     t=      648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10600 E=    -121.099286046887     steps=   67 RMS= 0.79570E-02 Markov E=    -121.103802857552     t=      648.1
guidesymopt> initial guidesym value for identity orientation=    -19.85878388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73448655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03749657     iterations=     8 aa      2.22493       -0.643504E-01    -1.59541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73448655     iterations=    16 aa      1.02086        -2.33499         1.27214    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73448655     iterations=    10 aa     -1.62655        -1.44164       -0.727788E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44996827     iterations=    13 aa      1.85865         1.10091       -0.220999    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73448655     iterations=    15 aa     0.420294        0.899619        0.739188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81714598     iterations=     8 aa     -1.24342        -1.67999       -0.546656    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73448655     iterations=    22 aa     -2.32885        0.409886       -0.978371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36475470     iterations=     8 aa    -0.609875E-01     1.62876       -0.103801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85467568     iterations=    13 aa     0.904979       -0.216230        -2.83417    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73448655     iterations=    10 aa    -0.212059E-01    -2.33312        0.905391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63292642     iterations=    12 aa    -0.923514        0.241210        0.830824    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75039913     iterations=    10 aa    -0.319283        -2.14558        0.688428    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75039913     iterations=    12 aa     0.474042        0.950056        0.479022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92162545     iterations=     7 aa     0.260435        0.398759E-01    0.943522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52452506     iterations=    13 aa     -1.31218         1.90005       -0.373487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36475470     iterations=     9 aa    -0.921868         1.40367        0.726236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73448655     iterations=    14 aa    -0.224441E-01    -2.33290        0.904869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63292642     iterations=    21 aa      1.15169        -1.92225       -0.358537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86998313     iterations=    19 aa      1.33295        -2.18039       -0.944261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08807931     iterations=    12 aa    -0.317674E-01   -0.260747         1.22097    
guidesymopt> BEST orientation guidesym value     -20.75039913     for aa     0.4740420206        0.9500563930        0.4790218357     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0992860     RMS=    0.7956984383E-02
guidesymcheck> mean and sd:         0.4604269945        0.3256797356 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4633321260        0.3673072262 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9018417408        2.6515316523       -3.2644288888
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10601 E=    -120.902580026708     steps=   64 RMS= 0.68340E-02 Markov E=    -121.099286046887     t=      648.2
guidesymopt> initial guidesym value for identity orientation=    -19.94909738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57112163    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60873386     iterations=    24 aa     0.217358        -2.34741       -0.809281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95487222     iterations=    11 aa      1.47271        0.661996         1.72872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09529575     iterations=    10 aa      1.65855         1.00228       -0.892623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06065353     iterations=     8 aa     -1.31774        -1.27029        0.314653    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62093177     iterations=     7 aa     0.530989E-01   -0.963215        -1.70191    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62093177     iterations=    11 aa     -2.34164       -0.902835        0.928959    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76239687     iterations=    16 aa     -1.55788        -1.53674        0.714291E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97143637     iterations=    10 aa     -1.96257        -2.29873        0.391841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96013988     iterations=     7 aa      1.38135        0.521346E-01    0.518919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96013988     iterations=    15 aa    -0.758765         1.82253        -1.25922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11436914     iterations=     7 aa     -2.03941        -1.83113       -0.935736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50244600     iterations=    11 aa    -0.649294       -0.762551        0.205980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62093177     iterations=    22 aa     -2.31437        0.363266        0.454812    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15455153     iterations=    11 aa    -0.857353E-02    -2.07783         2.03776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15455153     iterations=    11 aa      1.52026        0.377225        0.130551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21633393     iterations=     7 aa    -0.125976        0.252070         2.39913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60873386     iterations=     8 aa    -0.331343        0.896934       -0.937609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50244600     iterations=     8 aa      1.87189         1.06686       -0.273802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94198021     iterations=    10 aa      1.01405        -1.64974         1.91627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60873386     iterations=    11 aa    -0.588384        -2.43291        -1.10121    
guidesymopt> BEST orientation guidesym value     -20.76239687     for aa     -1.557884422        -1.536739885        0.7142913301E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9025800     RMS=    0.6834036619E-02
guidesymcheck> mean and sd:         0.4279527474        0.3016859345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4191802304        1.4191802304       -2.1407171434
guidesymcheck> mean and sd:         0.4328366834        0.2948253937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3991913593        1.4461614908       -3.5417101394
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10602 E=    -119.745665130571     steps=   64 RMS= 0.54843E-02 Markov E=    -120.902580026708     t=      648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10603 E=    -120.655433022048     steps=  128 RMS= 0.52864E-02 Markov E=    -120.902580026708     t=      648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10604 E=    -119.577577335908     steps=   54 RMS= 0.73765E-02 Markov E=    -120.902580026708     t=      648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10605 E=    -119.196179367979     steps=  109 RMS= 0.78168E-02 Markov E=    -120.902580026708     t=      648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10606 E=    -120.440513207812     steps=  120 RMS= 0.77438E-02 Markov E=    -120.902580026708     t=      648.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10607 E=    -118.373474838348     steps=  115 RMS= 0.58662E-02 Markov E=    -120.902580026708     t=      648.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10608 E=    -120.504014312073     steps=   73 RMS= 0.62997E-02 Markov E=    -120.902580026708     t=      648.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10609 E=    -120.747844582824     steps=   90 RMS= 0.61782E-02 Markov E=    -120.902580026708     t=      648.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10610 E=    -120.529274634749     steps=   74 RMS= 0.78136E-02 Markov E=    -120.902580026708     t=      648.7
guidesymopt> initial guidesym value for identity orientation=    -20.06313127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69364426    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69364426     iterations=    12 aa     0.174979        -2.19271       -0.716144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38066150     iterations=    17 aa      2.14551        -1.47464        -1.37576    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69364426     iterations=    20 aa      1.20991        -1.73353       -0.100144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89192781     iterations=    11 aa      1.40371        0.450533         1.05040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03558911     iterations=    10 aa    -0.359621         2.14126         2.12085    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90269677     iterations=    13 aa      1.13527       -0.572061E-01    -1.57715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11790983     iterations=     9 aa     0.371094E-01    -1.26970        0.423635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27020061     iterations=     7 aa    -0.417907E-01    0.206020         1.67020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07669985     iterations=     9 aa     -1.48708         2.55642       -0.476591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03558911     iterations=    10 aa     -1.00719         1.66133        -1.89314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11562730     iterations=    10 aa     0.701652E-01    0.729468       -0.878590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00874244     iterations=    15 aa      1.91182         1.27515       -0.780771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91757079     iterations=     6 aa      1.76556        -1.02062        -1.91906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16129112     iterations=    12 aa     0.136210E-01   -0.299670         1.34657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00874244     iterations=    12 aa      2.59472       -0.326294E-01    -1.30555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10734055     iterations=    11 aa    -0.916644         2.88822       -0.327930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69364426     iterations=    13 aa      2.19164         1.50652         1.49747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61883087     iterations=     9 aa     0.909473        0.132023         1.33723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69364426     iterations=    15 aa    -0.364504        -2.25471       -0.973169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95181099     iterations=     9 aa     -1.30954        0.628088         2.23927    
guidesymopt> BEST orientation guidesym value     -20.90269677     for aa      1.135270001       -0.5720611060E-01    -1.577151280     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5292746     RMS=    0.7813606791E-02
guidesymcheck> mean and sd:         0.4144732945        0.3202526220 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4207766811        0.3431790915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6059033132        2.2774909705       -2.9440059454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10611 E=    -119.166140947679     steps=  160 RMS= 0.62680E-02 Markov E=    -120.529274634749     t=      648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10612 E=    -119.829765814364     steps=   72 RMS= 0.77262E-02 Markov E=    -120.529274634749     t=      648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10613 E=    -120.037324469334     steps=   84 RMS= 0.58266E-02 Markov E=    -120.529274634749     t=      648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10614 E=    -119.744781754535     steps=   95 RMS= 0.56957E-02 Markov E=    -120.529274634749     t=      649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10615 E=    -119.805662566470     steps=   84 RMS= 0.63955E-02 Markov E=    -120.529274634749     t=      649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10616 E=    -119.354871319611     steps=  131 RMS= 0.73658E-02 Markov E=    -120.529274634749     t=      649.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10617 E=    -120.595639094629     steps=   95 RMS= 0.67605E-02 Markov E=    -120.529274634749     t=      649.2
guidesymopt> initial guidesym value for identity orientation=    -19.99406017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49419883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05792298     iterations=     9 aa     0.383515        0.166612        0.320306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89834898     iterations=     6 aa    -0.379472       -0.739445         2.36632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00617560     iterations=    17 aa      1.05296        -1.13912        0.210514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94543805     iterations=    11 aa      2.07108        -2.28950       -0.514808    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70184897     iterations=     8 aa     -1.98650         1.16779        0.586996E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49419883     iterations=    12 aa     0.288902        -2.18654       -0.698771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49419883     iterations=    11 aa    -0.879584        -2.24966        -1.20786    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70184897     iterations=    13 aa      1.17531         2.50184        -1.21731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90312857     iterations=     8 aa    -0.761986        -2.75401       -0.516354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03938131     iterations=     6 aa      1.03433         1.33404         1.25806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26341736     iterations=    15 aa    -0.294145       -0.713835        0.509520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49419883     iterations=    26 aa     -2.86092        -1.14554        -1.61755    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70184897     iterations=     8 aa     -2.38931       -0.107082        0.630517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49419883     iterations=     8 aa     0.324657         1.15367        -1.81216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06799474     iterations=    12 aa     0.107524        0.571890E-01    0.330604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04961527     iterations=     9 aa      2.81526       -0.302940        0.951347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87118162     iterations=    10 aa    -0.656109         1.55451         1.52920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08787369     iterations=     5 aa    -0.331437         1.94529       -0.759775    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08787369     iterations=    19 aa     0.980292         2.02546        -1.49501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26341736     iterations=     8 aa     0.946295         2.19656        0.239402    
guidesymopt> BEST orientation guidesym value     -20.70184897     for aa     -2.389312844       -0.1070823911        0.6305168660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5956391     RMS=    0.6760466227E-02
guidesymcheck> mean and sd:         0.4602396088        0.4264785781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.6036993776        2.6036993776       -2.6112487104
guidesymcheck> mean and sd:         0.4147434603        0.2968055755 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10618 E=    -119.746793340527     steps=   63 RMS= 0.73835E-02 Markov E=    -120.595639094629     t=      649.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10619 E=    -120.641204860282     steps=   75 RMS= 0.77052E-02 Markov E=    -120.595639094629     t=      649.3
guidesymopt> initial guidesym value for identity orientation=    -19.98771597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95836667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79227897     iterations=    13 aa     0.668564       -0.505379       -0.102341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93465540     iterations=    12 aa      1.33493        0.406233         1.33706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09304779     iterations=     7 aa     -2.06974        -1.69429       -0.815628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16009824     iterations=     6 aa    -0.186041E-01     2.10331       -0.343782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31737388     iterations=    15 aa     0.543924         1.92069        0.850812    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95836667     iterations=     7 aa     -1.56346        -1.45780       -0.814692E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01195528     iterations=    19 aa     0.470054E-01    0.310166E-01    0.447462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18356673     iterations=    11 aa     0.152907         2.02982        0.317950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20769096     iterations=    15 aa     0.965377         2.17428        0.251638    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95836667     iterations=     7 aa     0.915139        0.461042       -0.644899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07134519     iterations=     7 aa    -0.883736         1.05704        -1.05944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16009824     iterations=     7 aa    -0.148858         2.09086       -0.268891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09304779     iterations=     8 aa     0.679046        0.486185        -2.09150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33184783     iterations=    12 aa     0.608407         1.25291        -2.55284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79227897     iterations=    10 aa     0.782622       -0.314903        0.395647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18356673     iterations=    13 aa    -0.256925         2.05227        0.565979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05459308     iterations=    10 aa     0.307265         1.42806         1.68792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99377895     iterations=    13 aa    -0.200050       -0.312261        -1.41911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12195638     iterations=     9 aa      1.53843       -0.171791       -0.350485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34774369     iterations=    11 aa      1.68054         1.43689       -0.860520E-01
guidesymopt> BEST orientation guidesym value     -20.95836667     for aa     -1.563456597        -1.457800930       -0.8146921913E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6412049     RMS=    0.7705166522E-02
guidesymcheck> mean and sd:         0.3988453333        0.3431935426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6813543031        1.6813543031       -2.7275047750
guidesymcheck> mean and sd:         0.4078083381        0.3725505776 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.6271046361        1.9819091115       -3.8146559551
      53        1.8524666295        3.5338209326       -2.7275047750
guidesymcheck> suggest replacing atom       53 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10620 E=     -120.3024548905 steps=   92 RMS= 0.74629E-02                               t=      649.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10621 E=     -120.5860581469 steps=  142 RMS= 0.62731E-02                               t=      649.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10622 E=    -119.903614244650     steps=   85 RMS= 0.67745E-02 Markov E=    -120.641204860282     t=      649.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10623 E=    -120.430819682066     steps=   90 RMS= 0.58341E-02 Markov E=    -120.641204860282     t=      649.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10624 E=    -119.192837270842     steps=   93 RMS= 0.54198E-02 Markov E=    -120.641204860282     t=      649.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10625 E=    -119.986662283232     steps=   64 RMS= 0.75207E-02 Markov E=    -120.641204860282     t=      649.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10626 E=    -120.610677294487     steps=   88 RMS= 0.78878E-02 Markov E=    -120.641204860282     t=      649.7
guidesymopt> initial guidesym value for identity orientation=    -20.34712876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57302917    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10754313     iterations=     8 aa     -1.65604        -1.94437       -0.501645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21881511     iterations=     6 aa     0.318807       -0.523824         2.90477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89426050     iterations=    10 aa     0.785434       -0.333085        0.301487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23446348     iterations=     9 aa    -0.282922E-02     2.97646        0.106113    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89426050     iterations=     8 aa     0.847388         2.55867        -1.18384    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35153684     iterations=     9 aa    -0.917370         1.09189         2.52498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64289858     iterations=    10 aa      1.69310        -1.32316        0.211818    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35153684     iterations=    14 aa      1.09676        -1.18890        -2.87931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34910437     iterations=     8 aa      1.92242        -1.32013         1.86023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36015811     iterations=    18 aa     -2.05855        0.849655E-01     2.06417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89426050     iterations=    17 aa     0.915673        0.238799         1.52478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49635645     iterations=     9 aa     -1.10639       -0.629725       -0.195692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37749332     iterations=     7 aa     -1.16270        0.716622       -0.513863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36015811     iterations=    14 aa     0.101674         1.56012       -0.287441    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.35153684     iterations=     7 aa    -0.758718        -2.01539        0.439426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21649051     iterations=     8 aa     0.414425       -0.640390E-02   -0.271597    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35153684     iterations=    29 aa      1.19934       -0.384497        -2.05287    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35153684     iterations=     6 aa     0.146605        -2.26595        0.909460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21649051     iterations=     8 aa     -1.16569         2.72959       -0.597603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49635645     iterations=    19 aa    -0.163379         2.11736         1.33153    
guidesymopt> BEST orientation guidesym value     -21.35153684     for aa      1.096755916        -1.188903633        -2.879305758     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6106773     RMS=    0.7887789500E-02
guidesymcheck> mean and sd:         0.3788323829        0.3351229830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4739483176        1.4739483176       -2.9615656560
guidesymcheck> mean and sd:         0.3794738280        0.3388216246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4642930399        2.9382413574       -2.9615656560
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10627 E=    -120.609073672855     steps=   89 RMS= 0.73567E-02 Markov E=    -120.610677294487     t=      649.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10628 E=    -119.986500655465     steps=   72 RMS= 0.64443E-02 Markov E=    -120.609073672855     t=      649.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10629 E=    -119.374580496195     steps=   85 RMS= 0.72946E-02 Markov E=    -120.609073672855     t=      649.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10630 E=    -119.855539117962     steps=  116 RMS= 0.71361E-02 Markov E=    -120.609073672855     t=      650.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10631 E=    -119.613451756294     steps=  106 RMS= 0.76038E-02 Markov E=    -120.609073672855     t=      650.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10632 E=    -119.360345904837     steps=  114 RMS= 0.78073E-02 Markov E=    -120.609073672855     t=      650.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10633 E=    -120.617115743081     steps=   51 RMS= 0.59513E-02 Markov E=    -120.609073672855     t=      650.1
guidesymopt> initial guidesym value for identity orientation=    -20.33707820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57055090    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63036528     iterations=    15 aa      1.62390        -1.40177        0.165586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42544585     iterations=     7 aa      1.31539       -0.939096        -1.13797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21841471     iterations=    13 aa     0.414408       -0.104564       -0.726273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50115416     iterations=     8 aa     0.742218E-01    0.713490E-01    0.621644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27577524     iterations=     9 aa    -0.284226        -1.05201       -0.973759    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89329666     iterations=     7 aa     -2.36451       -0.165271        0.633440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13278177     iterations=     8 aa    -0.328851       -0.285961        -2.23298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50115416     iterations=     9 aa     0.104199       -0.555127E-01    -1.88633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29761734     iterations=     9 aa     -2.00939        0.219163        0.980003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49335286     iterations=    10 aa    -0.205290E-01    -2.30750        -1.07034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21841471     iterations=    10 aa     -2.30556         1.59321       -0.394569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35432638     iterations=    14 aa      2.38896       -0.914958         2.04832    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34104966     iterations=     9 aa     -1.31814        -1.66225        0.784323E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50115416     iterations=    13 aa     -2.40508        -1.86301        0.313188E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11268967     iterations=    10 aa     0.707202       -0.574704         1.14658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89329666     iterations=     7 aa     -2.17215        0.741356        0.234797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08883628     iterations=     8 aa     0.184981       -0.536181         1.06805    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34104966     iterations=     7 aa     0.344143        0.988857        0.730702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13786185     iterations=    11 aa      1.96315        0.504694         1.91651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21841471     iterations=     8 aa     0.101012         3.13534       -0.657336    
guidesymopt> BEST orientation guidesym value     -21.34104966     for aa     -1.318137518        -1.662245031        0.7843226024E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6171157     RMS=    0.5951320962E-02
guidesymcheck> mean and sd:         0.3835211671        0.3376102200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4756275537        1.4756275537       -3.0003103066
guidesymcheck> mean and sd:         0.3793652214        0.3334378791 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4756275537        2.9512551074       -3.0003103066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10634 E=    -118.644856411832     steps=   78 RMS= 0.74621E-02 Markov E=    -120.617115743081     t=      650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10635 E=    -120.232852836033     steps=  120 RMS= 0.70841E-02 Markov E=    -120.617115743081     t=      650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10636 E=    -119.809231646279     steps=  207 RMS= 0.66003E-02 Markov E=    -120.617115743081     t=      650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10637 E=    -120.904680152776     steps=   69 RMS= 0.66029E-02 Markov E=    -120.617115743081     t=      650.4
guidesymopt> initial guidesym value for identity orientation=    -20.26491817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40477670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12934302     iterations=    14 aa      2.48349        -1.60472       -0.626838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07902892     iterations=     9 aa     0.772712         2.82176       -0.136025    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40477670     iterations=     8 aa     0.143276E-01    0.141765        0.430887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14501814     iterations=     7 aa     -1.99134        -2.36930        0.515778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14329457     iterations=    11 aa     0.318445        -2.58826        -1.66241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40477670     iterations=    11 aa     0.208492       -0.600869E-01    -3.06222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03909723     iterations=    14 aa      1.58416        -2.10959        0.393633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30327739     iterations=     7 aa     0.817424         1.15102       -0.287263    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19310701     iterations=    18 aa     -2.23048       -0.169212       -0.897373    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19310701     iterations=    17 aa     -1.47859        -1.48839       -0.704367E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40477670     iterations=     8 aa    -0.177508E-01    0.144928        0.875306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83579097     iterations=     9 aa     0.129449         2.55000        -1.04407    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03909723     iterations=     8 aa    -0.463317        0.402571         1.47632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43355659     iterations=     8 aa     0.689311        0.771022        0.531436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30327739     iterations=    40 aa      1.32735        0.685472        -1.06694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14329457     iterations=    10 aa     0.749346         2.21996         1.37576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43355659     iterations=    10 aa     0.694875        0.765028        0.517113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36592762     iterations=    14 aa    -0.351577        -2.45407        0.485394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83579097     iterations=    18 aa    -0.139891         2.49753       -0.961257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83579097     iterations=    14 aa     0.239833         2.56439        -1.07518    
guidesymopt> BEST orientation guidesym value     -21.19310701     for aa     -2.230481065       -0.1692123674       -0.8973732893     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9046802     RMS=    0.6602918215E-02
guidesymcheck> mean and sd:         0.3474553737        0.2819355203 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3631176419        0.3198106300 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4415111580        1.8751088973       -3.5345467716
      45        1.4767875045        2.2935961169       -3.1317506150
guidesymcheck> suggest replacing atom       45 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10638 E=     -120.1433215144 steps=   69 RMS= 0.78285E-02                               t=      650.5
guidesymcheck> suggest replacing atom       48 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10639 E=     -120.2421015096 steps=   49 RMS= 0.76996E-02                               t=      650.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10640 E=    -119.576451706137     steps=  129 RMS= 0.45381E-02 Markov E=    -120.904680152776     t=      650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10641 E=    -119.964140421156     steps=   78 RMS= 0.79361E-02 Markov E=    -120.904680152776     t=      650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10642 E=    -119.823912409964     steps=   79 RMS= 0.63813E-02 Markov E=    -120.904680152776     t=      650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10643 E=    -120.407534682232     steps=   74 RMS= 0.72834E-02 Markov E=    -120.904680152776     t=      650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10644 E=    -120.904428640883     steps=   63 RMS= 0.65547E-02 Markov E=    -120.904680152776     t=      650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10645 E=    -120.098907548245     steps=  143 RMS= 0.72104E-02 Markov E=    -120.904428640883     t=      650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10646 E=    -120.891426762095     steps=   90 RMS= 0.67312E-02 Markov E=    -120.904428640883     t=      650.9
guidesymopt> initial guidesym value for identity orientation=    -20.23230828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79780939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19193580     iterations=    10 aa      2.23937         1.09978        0.596804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51589828     iterations=    10 aa    -0.701500       -0.593740       -0.221820E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31407302     iterations=     8 aa      2.37057         1.68280        -1.52888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73951020     iterations=    16 aa     0.293499       -0.868504        -1.36473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39966878     iterations=    32 aa     -1.32384         2.96335       -0.139515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96520667     iterations=     9 aa      1.85617        0.336771         1.64532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73951020     iterations=    25 aa     0.892513        0.327694         1.62075    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25696595     iterations=     7 aa     0.973717        0.442643       -0.829823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37849245     iterations=    10 aa     -1.40025         1.11011         2.14530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26029363     iterations=    17 aa    -0.296196        0.252110        -2.64250    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25696595     iterations=    17 aa     -1.52623        -1.45636       -0.146625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18477329     iterations=     7 aa      1.36040        -1.79788        -1.32949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08547222     iterations=    13 aa     -1.35591        0.707852       -0.471491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15682529     iterations=    11 aa     -2.62937       -0.323621E-01     1.11102    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25696595     iterations=    11 aa      1.47483        -2.05297         1.39075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39736283     iterations=    20 aa    -0.836713        -1.71015         1.46957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21178944     iterations=     6 aa      1.63965        -1.01393         1.27136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79780939     iterations=    14 aa    -0.466146        0.691676       -0.380833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79780939     iterations=     8 aa      2.47472        0.399942        0.887620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39966878     iterations=     7 aa     -2.97642       -0.751848       -0.184806    
guidesymopt> BEST orientation guidesym value     -21.25696595     for aa     0.9737170645        0.4426429218       -0.8298225083     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8914268     RMS=    0.6731200137E-02
guidesymcheck> mean and sd:         0.3776824689        0.3175790220 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3527541682        0.2796744321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10647 E=    -119.736693870102     steps=   63 RMS= 0.68814E-02 Markov E=    -120.891426762095     t=      651.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10648 E=    -120.029238040124     steps=   70 RMS= 0.77396E-02 Markov E=    -120.891426762095     t=      651.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10649 E=    -120.755286839920     steps=   95 RMS= 0.67298E-02 Markov E=    -120.891426762095     t=      651.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10650 E=    -120.845414221555     steps=   91 RMS= 0.53405E-02 Markov E=    -120.891426762095     t=      651.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10651 E=    -119.944504824541     steps=   89 RMS= 0.69729E-02 Markov E=    -120.891426762095     t=      651.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10652 E=    -119.316371432725     steps=   96 RMS= 0.61284E-02 Markov E=    -120.891426762095     t=      651.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10653 E=    -119.993929624470     steps=   90 RMS= 0.68731E-02 Markov E=    -120.891426762095     t=      651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10654 E=    -120.845526746773     steps=   68 RMS= 0.66963E-02 Markov E=    -120.891426762095     t=      651.3
guidesymopt> initial guidesym value for identity orientation=    -20.30240792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83374392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47245263     iterations=     9 aa      1.78599        0.739015       -0.332526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67700128     iterations=     8 aa      1.63893         1.49966        0.464692E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67700128     iterations=     9 aa      1.58018         1.56296        0.892311E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68633300     iterations=    10 aa     0.282839       -0.894465        -1.37806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68633300     iterations=     9 aa     0.786289       -0.350688        0.199758    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34915875     iterations=    12 aa    -0.725991        -2.00711        0.402382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67700128     iterations=     8 aa    -0.977002        0.809140        -2.51738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68633300     iterations=    12 aa    -0.183974        -1.08047        -2.24057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45786858     iterations=    10 aa      1.18166        -1.14342        -1.39066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21147127     iterations=    13 aa     0.783172E-01   -0.216291        -2.25042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38598514     iterations=     8 aa    -0.790679E-01   -0.206596E-01    0.270235    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34915875     iterations=     9 aa     -1.17111        0.994231         2.70318    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34915875     iterations=    14 aa    -0.800509         1.10515         2.32174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15072217     iterations=     9 aa      1.65128       -0.163838E-01    0.271723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38143235     iterations=    13 aa     -1.32455         1.15375         2.08247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20172586     iterations=     7 aa      1.98270       -0.184473       -0.316922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16142666     iterations=    12 aa     -1.39919        0.270218E-01    0.491256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45786858     iterations=     8 aa      1.08644        -1.29540        -1.54592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44266557     iterations=    16 aa    -0.365237E-01    -2.17705       -0.632255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13240420     iterations=     7 aa    -0.978419        -2.77768        0.620936    
guidesymopt> BEST orientation guidesym value     -21.34915875     for aa    -0.8005090375         1.105152547         2.321737099     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8455267     RMS=    0.6696333110E-02
guidesymcheck> mean and sd:         0.3730762643        0.3276864012 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3833625305        1.3833625305       -3.7627560069
guidesymcheck> mean and sd:         0.3389559251        0.2661886066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10655 E=    -119.847581312049     steps=   73 RMS= 0.74739E-02 Markov E=    -120.845526746773     t=      651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10656 E=    -119.741035400672     steps=   87 RMS= 0.68452E-02 Markov E=    -120.845526746773     t=      651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10657 E=    -119.263382885562     steps=   95 RMS= 0.63071E-02 Markov E=    -120.845526746773     t=      651.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10658 E=    -119.937024512655     steps=  115 RMS= 0.74295E-02 Markov E=    -120.845526746773     t=      651.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10659 E=    -119.902281158182     steps=   55 RMS= 0.78634E-02 Markov E=    -120.845526746773     t=      651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10660 E=    -119.873585222195     steps=  106 RMS= 0.73640E-02 Markov E=    -120.845526746773     t=      651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10661 E=    -120.845186221912     steps=   63 RMS= 0.79354E-02 Markov E=    -120.845526746773     t=      651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10662 E=    -119.330961280943     steps=   85 RMS= 0.68195E-02 Markov E=    -120.845186221912     t=      651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10663 E=    -119.943945304532     steps=   99 RMS= 0.53070E-02 Markov E=    -120.845186221912     t=      651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10664 E=    -118.909147832422     steps=   90 RMS= 0.79615E-02 Markov E=    -120.845186221912     t=      651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10665 E=    -119.990848996020     steps=  186 RMS= 0.65818E-02 Markov E=    -120.845186221912     t=      651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10666 E=    -119.022904528751     steps=   93 RMS= 0.79688E-02 Markov E=    -120.845186221912     t=      652.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10667 E=    -119.427762437961     steps=  115 RMS= 0.67160E-02 Markov E=    -120.845186221912     t=      652.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10668 E=    -120.774141817170     steps=   63 RMS= 0.59582E-02 Markov E=    -120.845186221912     t=      652.1
guidesymopt> initial guidesym value for identity orientation=    -20.31085166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32156960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41048077     iterations=     9 aa      1.53850         1.33614        0.706870    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32156960     iterations=    19 aa      1.00790        0.386278       -0.947549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75233934     iterations=    11 aa     0.501514       -0.749868       -0.853671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41048077     iterations=     7 aa     0.614181E-01     2.45234         1.60236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75233934     iterations=    10 aa     0.807395       -0.337152        0.240882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75233934     iterations=    10 aa    -0.460235        -1.14056        -2.61145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75233934     iterations=    12 aa      1.56086         2.42538        -1.34343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14825915     iterations=     8 aa    -0.945004       -0.858735        -2.03667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89630727     iterations=    10 aa     0.978457E-01    0.932001        -1.68268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12440089     iterations=     9 aa     0.526680        0.472053E-01   -0.625963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25020791     iterations=    14 aa     0.836263        -1.23272         1.16050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57917448     iterations=    10 aa    -0.929442       -0.275956       -0.750469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25020791     iterations=     6 aa      2.25658        0.145928        -1.85057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82561069     iterations=    16 aa     0.244966         1.11756        -1.86492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75233934     iterations=    14 aa     -2.11201        0.841684        0.153262    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32156960     iterations=    11 aa      1.12503        0.140301        -1.37990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75233934     iterations=     9 aa     0.356968       -0.863683        -1.22014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57917448     iterations=    26 aa     -1.67279         2.19785         1.40976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57917448     iterations=    10 aa      2.33470       -0.335787       -0.895801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16444434     iterations=     9 aa      1.50272        0.161434         1.61077    
guidesymopt> BEST orientation guidesym value     -21.32156960     for aa      1.007900816        0.3862776831       -0.9475492290     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7741418     RMS=    0.5958218451E-02
guidesymcheck> mean and sd:         0.3847094379        0.3422188756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4936170162        1.4936170162       -3.7409272642
guidesymcheck> mean and sd:         0.3439372831        0.2666595035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10669 E=    -120.438602670470     steps=   66 RMS= 0.73269E-02 Markov E=    -120.774141817170     t=      652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10670 E=    -120.775105900503     steps=   73 RMS= 0.45463E-02 Markov E=    -120.774141817170     t=      652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10671 E=    -120.325410722083     steps=  114 RMS= 0.53169E-02 Markov E=    -120.775105900503     t=      652.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10672 E=    -120.581231627606     steps=   62 RMS= 0.76782E-02 Markov E=    -120.775105900503     t=      652.3
guidesymopt> initial guidesym value for identity orientation=    -20.20608034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34827589    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43717947     iterations=    10 aa     -1.01547       -0.231758       -0.982128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86413656     iterations=    13 aa    -0.824054       -0.436154        -2.09497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25722167     iterations=     8 aa      2.48317        0.222689        -1.05863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26752011     iterations=    26 aa      1.18618        0.891433        -1.61561    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.46266529     iterations=    21 aa      1.24135       -0.818065        -2.59556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47784198     iterations=    15 aa    -0.452515       -0.652415        0.173092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34827589     iterations=    10 aa     0.493295E-01    0.105609       -0.386817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26873911     iterations=     8 aa    -0.503811        0.487027        -2.92037    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.46266529     iterations=    11 aa      1.50925        -2.02606         1.39272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11856265     iterations=     7 aa      1.03053       -0.189594       -0.793986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90253259     iterations=    12 aa     -1.30446        0.930909        0.655028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84271059     iterations=    11 aa    -0.799343         2.26609       -0.681225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71269591     iterations=    23 aa      1.93094       -0.991828        0.337283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17035092     iterations=    15 aa    -0.874203         1.06632        -1.84139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34651743     iterations=     9 aa     0.737473         1.56513         1.62597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18671092     iterations=    16 aa     0.341366        -1.32254        0.552489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96783562     iterations=    12 aa     0.782124        0.511390         1.19934    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.46266529     iterations=    10 aa    -0.438862        -2.10896        0.550252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84271059     iterations=    12 aa    -0.713988        -1.09584        -2.91885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17035092     iterations=     7 aa    -0.232319        -1.45168         2.12334    
guidesymopt> BEST orientation guidesym value     -21.46266529     for aa    -0.4388622374        -2.108955055        0.5502521827     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5812316     RMS=    0.7678182189E-02
guidesymcheck> mean and sd:         0.2966441457        0.2394355501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3309863061        0.3030983959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.2685144636        1.7055373828       -3.8364503597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10673 E=    -119.322628168589     steps=   94 RMS= 0.62424E-02 Markov E=    -120.581231627606     t=      652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10674 E=    -120.350494949541     steps=   89 RMS= 0.54625E-02 Markov E=    -120.581231627606     t=      652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10675 E=    -118.425466842451     steps=   79 RMS= 0.72140E-02 Markov E=    -120.581231627606     t=      652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10676 E=    -119.827628788357     steps=   94 RMS= 0.63906E-02 Markov E=    -120.581231627606     t=      652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10677 E=    -120.165435759437     steps=   82 RMS= 0.65131E-02 Markov E=    -120.581231627606     t=      652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10678 E=    -118.966499109816     steps=   95 RMS= 0.63819E-02 Markov E=    -120.581231627606     t=      652.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10679 E=    -120.376115420273     steps=   78 RMS= 0.59654E-02 Markov E=    -120.581231627606     t=      652.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10680 E=    -119.968532213854     steps=  136 RMS= 0.72893E-02 Markov E=    -120.581231627606     t=      652.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10681 E=    -120.767847036698     steps=   67 RMS= 0.71254E-02 Markov E=    -120.581231627606     t=      652.8
guidesymopt> initial guidesym value for identity orientation=    -19.97395773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13836957    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31364695     iterations=    13 aa      1.00390        0.428072       -0.891627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90137248     iterations=    14 aa      1.96050        -1.55133       -0.472218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22333529     iterations=     9 aa    -0.986783         1.70759        -1.63259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20600342     iterations=    14 aa     -1.20583        0.284438        -2.47941    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31364695     iterations=    10 aa     0.605980        0.859384        0.108803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89251566     iterations=     8 aa    -0.803424       -0.956885         1.75400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06728823     iterations=     8 aa      1.63742        0.885593        -1.83673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22333529     iterations=    15 aa     -1.55715        0.737271       -0.793063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77046665     iterations=    12 aa     -1.15828         2.06559       -0.514976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77046665     iterations=    12 aa     -2.38971       -0.272493        0.649256    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31364695     iterations=     8 aa    -0.427488         1.16523         1.83038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77046665     iterations=    14 aa     0.798339       -0.256529        0.439872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96864903     iterations=     8 aa     0.680512         1.42525        -1.88307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62934025     iterations=    11 aa     -1.03099        -1.12253         2.82387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13836957     iterations=    13 aa     0.754512E-01    0.102431        -1.10347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96864903     iterations=    14 aa     -1.52108       -0.882263         2.28037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37874498     iterations=    18 aa     -1.33081        0.712865E-01    -1.17636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86948610     iterations=    10 aa     -1.50988        -1.32413         1.28888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13836957     iterations=    17 aa     0.965741E-01    0.906297E-01    -1.46748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18781737     iterations=     7 aa    -0.860467E-01   -0.483806         1.34544    
guidesymopt> BEST orientation guidesym value     -21.31364695     for aa    -0.4274876102         1.165229325         1.830384207     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7678470     RMS=    0.7125430592E-02
guidesymcheck> mean and sd:         0.3371166966        0.2962120288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.2838881956        1.2838881956       -3.3022193526
guidesymcheck> mean and sd:         0.3147258036        0.2501692150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10682 E=    -119.876906112666     steps=   90 RMS= 0.68801E-02 Markov E=    -120.767847036698     t=      652.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10683 E=    -120.768240741115     steps=  111 RMS= 0.51832E-02 Markov E=    -120.767847036698     t=      653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10684 E=    -120.115205300833     steps=   57 RMS= 0.54837E-02 Markov E=    -120.768240741115     t=      653.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10685 E=    -120.724327698268     steps=   82 RMS= 0.70194E-02 Markov E=    -120.768240741115     t=      653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10686 E=    -120.891897943118     steps=  120 RMS= 0.62666E-02 Markov E=    -120.768240741115     t=      653.2
guidesymopt> initial guidesym value for identity orientation=    -20.14341205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27066239    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34788339     iterations=    18 aa     0.615319         1.18908       -0.671754E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50300435     iterations=    24 aa     0.980823       -0.994809         2.64652    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77671929     iterations=    14 aa    -0.542437E-01    -1.04320        -2.04290    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37043346     iterations=    17 aa    -0.456397        -2.10953        0.556796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00301801     iterations=     6 aa     -1.06326        0.134908       -0.228475E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37043346     iterations=    12 aa     0.790391        0.675151       -0.327284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77671929     iterations=    10 aa      1.89338         2.31347        -1.34519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77671929     iterations=    12 aa     0.419699       -0.797082        -1.05806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77671929     iterations=     6 aa     0.115192         2.55432        -1.03697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31221882     iterations=    17 aa     -1.26465        -1.89371        0.775713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27066239     iterations=    18 aa     -3.10785       -0.102060       -0.180824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88069920     iterations=     8 aa     0.209575        -2.62720       -0.954297E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22196477     iterations=    20 aa    -0.786499E-01   -0.266929E-02    0.941909E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50300435     iterations=    17 aa      1.64284         1.42989       -0.167010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95785951     iterations=     8 aa      1.44839         1.61872        -1.43294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07986605     iterations=    10 aa    -0.187703         1.92500       -0.870592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34166348     iterations=    10 aa     -1.07589        -2.20029        0.188818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77671929     iterations=    13 aa     -2.19449        -1.25981        0.996558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13900628     iterations=    11 aa     0.210806       -0.549489         2.39841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13900628     iterations=    13 aa     0.416408E-02   -0.515175         1.70149    
guidesymopt> BEST orientation guidesym value     -21.37043346     for aa    -0.4563971111        -2.109525906        0.5567961578     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8918979     RMS=    0.6266588785E-02
guidesymcheck> mean and sd:         0.3304981648        0.2722936987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3501161461        0.3085115185 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10687 E=    -119.204375344081     steps=   83 RMS= 0.52506E-02 Markov E=    -120.891897943118     t=      653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10688 E=    -120.055940424387     steps=  157 RMS= 0.67889E-02 Markov E=    -120.891897943118     t=      653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10689 E=    -120.894145834486     steps=   58 RMS= 0.77255E-02 Markov E=    -120.891897943118     t=      653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10690 E=    -120.845456832225     steps=   77 RMS= 0.50508E-02 Markov E=    -120.894145834486     t=      653.4
guidesymopt> initial guidesym value for identity orientation=    -20.14473088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60149519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24464157     iterations=    13 aa      1.88665        -2.40902        0.739358E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05728723     iterations=    15 aa     -1.07214        0.983883E-01     3.05136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60160309     iterations=    24 aa     0.389646E-01     2.30891        0.870218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18711887     iterations=     9 aa    -0.350145        -1.82429       -0.285671    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54121528     iterations=    17 aa     0.978376E-01     1.08906         1.06787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14537827     iterations=     9 aa    -0.726016       -0.426555         1.02132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74084750     iterations=    18 aa     -1.12803       -0.217407         1.73484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86566239     iterations=    15 aa     -2.36088       -0.134164        0.615124    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54121528     iterations=    15 aa    -0.976117E-01     1.13117         1.38114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14639832     iterations=     8 aa    -0.277415       -0.443250         2.42712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74084750     iterations=    13 aa      2.06618         1.68707         1.43456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16031720     iterations=     5 aa     -1.10115         2.34636        -1.42240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10759381     iterations=     9 aa    -0.567183       -0.994382        -1.42823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24464157     iterations=    11 aa      2.99834        0.985533        0.145979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20596354     iterations=    10 aa      1.91699       -0.701277       -0.697223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24464157     iterations=     8 aa      2.96922         1.07852        0.145168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41302619     iterations=    13 aa     -1.63891        0.383288       -0.471625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74084750     iterations=    25 aa      1.79205         2.19535         1.52962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18711887     iterations=     7 aa    -0.202487        -1.84043       -0.174362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16031720     iterations=    11 aa     0.963424        0.336567        0.160173    
guidesymopt> BEST orientation guidesym value     -21.54121528     for aa    -0.9761172690E-01     1.131173944         1.381136538     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8454568     RMS=    0.5050790056E-02
guidesymcheck> mean and sd:         0.3299886542        0.3037347684 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3009581212        0.2507439943 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10691 E=    -120.705745167101     steps=   66 RMS= 0.64681E-02 Markov E=    -120.845456832225     t=      653.5
guidesymopt> initial guidesym value for identity orientation=    -20.46395819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50609773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92459773     iterations=    10 aa      1.58065         2.41401        -1.32618    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.66313413     iterations=     9 aa     0.791341        0.662892       -0.307843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16402797     iterations=     8 aa     0.198403         1.35419        -1.05106    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.66313413     iterations=    12 aa     -1.36034        0.923220         2.89562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83246939     iterations=    11 aa     -1.17479       -0.409812         2.01466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83246939     iterations=    13 aa    -0.872894        0.537833        0.431092    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.66313413     iterations=    19 aa     -2.08149         1.77932        -1.54567    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.66313413     iterations=    12 aa     -2.26448       -0.126836       -0.927653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61058174     iterations=    18 aa     -2.18585        0.259077        -1.61240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83246939     iterations=    12 aa     -1.42468        -2.15591        -1.40938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30557394     iterations=    21 aa      1.77587        0.926782        0.363530    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39884053     iterations=    11 aa     0.105486        0.541822         1.97941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82153793     iterations=     9 aa     -1.10732        0.303453        -1.89176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43400299     iterations=    12 aa     0.639209E-01    -1.31935        0.151246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50411149     iterations=    13 aa     0.936480        0.314365         2.21661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39668310     iterations=    10 aa      1.04739        -1.50570        0.700343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83246939     iterations=    14 aa     -2.74267        -1.34609        -1.61223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30557394     iterations=     9 aa      1.40653         1.52889        0.796579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26431167     iterations=    15 aa    -0.491350        0.642820        -1.56788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92459773     iterations=     8 aa     -1.04501         2.10657       -0.584899    
guidesymopt> BEST orientation guidesym value     -21.66313413     for aa     -2.264477236       -0.1268361940       -0.9276532347     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7057452     RMS=    0.6468062594E-02
guidesymcheck> mean and sd:         0.3153914335        0.2690559194 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3299557365        0.3185444154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6520019429        2.2448264073       -3.5544844973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10692 E=    -120.071597078071     steps=  106 RMS= 0.76502E-02 Markov E=    -120.705745167101     t=      653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10693 E=    -119.591130873516     steps=  108 RMS= 0.54075E-02 Markov E=    -120.705745167101     t=      653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10694 E=    -120.216957301573     steps=   64 RMS= 0.77769E-02 Markov E=    -120.705745167101     t=      653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10695 E=    -119.893311630197     steps=   85 RMS= 0.69485E-02 Markov E=    -120.705745167101     t=      653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10696 E=    -120.245772892105     steps=  163 RMS= 0.54006E-02 Markov E=    -120.705745167101     t=      653.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10697 E=    -120.705420000664     steps=   92 RMS= 0.70928E-02 Markov E=    -120.705745167101     t=      653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10698 E=    -120.176390318561     steps=   98 RMS= 0.71484E-02 Markov E=    -120.705420000664     t=      653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10699 E=    -120.719084335134     steps=   90 RMS= 0.68686E-02 Markov E=    -120.705420000664     t=      654.0
guidesymopt> initial guidesym value for identity orientation=    -20.34076799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42316803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26476101     iterations=     6 aa     -1.00126        -2.61041        0.507010    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61729099     iterations=    16 aa    -0.465379         1.16575         1.96190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.61729099     iterations=    16 aa      2.48496        -1.48560         1.62299    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.61729099     iterations=    20 aa     -1.97783         1.95954        -1.58334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44132957     iterations=    12 aa      1.18851        0.796876        -2.53493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73092617     iterations=    13 aa    -0.251618E-02   -0.996627        -1.91606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66598937     iterations=     9 aa     0.443657        -2.13894       -0.650654    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.61729099     iterations=    14 aa     0.732186        0.733652       -0.119247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73092617     iterations=    14 aa    -0.670748         2.33147       -0.733451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40574683     iterations=     9 aa     0.820162        -1.63591         1.49396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73092617     iterations=    15 aa     -1.24297        -1.01788        -3.39986    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73092617     iterations=     9 aa     -1.69733         1.57012       -0.206330    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.61729099     iterations=     8 aa    -0.568685         1.15964         2.09128    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.61729099     iterations=    14 aa      1.15421        0.241720E-01    -1.49659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41846017     iterations=    15 aa     -1.53147       -0.617464        0.466376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66598937     iterations=     9 aa     -1.15538       -0.629944E-01     1.55947    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.61729099     iterations=    14 aa      2.83500        -1.14054         1.64363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52259854     iterations=    10 aa    -0.989833        -1.50146       -0.170086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15896861     iterations=    10 aa    -0.249553       -0.437896         2.51335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73092617     iterations=     8 aa     0.897259        0.318419         1.65501    
guidesymopt> BEST orientation guidesym value     -21.61729099     for aa    -0.5686846575         1.159635357         2.091284756     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7190843     RMS=    0.6868636715E-02
guidesymcheck> mean and sd:         0.3231883476        0.2944752149 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4555342723        1.4555342723       -3.6615231752
guidesymcheck> mean and sd:         0.3044866461        0.2555909586 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.1064018987        1.4376203323       -3.4091518586
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10700 E=    -119.738019677288     steps=   60 RMS= 0.73721E-02 Markov E=    -120.719084335134     t=      654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10701 E=    -120.720341877718     steps=   70 RMS= 0.57362E-02 Markov E=    -120.719084335134     t=      654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10702 E=    -120.719550669762     steps=   76 RMS= 0.77390E-02 Markov E=    -120.720341877718     t=      654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10703 E=    -119.346447007035     steps=   97 RMS= 0.66624E-02 Markov E=    -120.719550669762     t=      654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10704 E=    -120.263491252631     steps=   72 RMS= 0.69210E-02 Markov E=    -120.719550669762     t=      654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10705 E=    -120.719542546380     steps=   59 RMS= 0.78571E-02 Markov E=    -120.719550669762     t=      654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10706 E=    -119.440388994423     steps=  119 RMS= 0.74702E-02 Markov E=    -120.719542546380     t=      654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10707 E=    -120.020099342322     steps=   74 RMS= 0.77434E-02 Markov E=    -120.719542546380     t=      654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10708 E=    -120.296150011259     steps=   72 RMS= 0.70511E-02 Markov E=    -120.719542546380     t=      654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10709 E=    -120.569969132872     steps=   87 RMS= 0.41640E-02 Markov E=    -120.719542546380     t=      654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10710 E=    -120.091360179768     steps=   51 RMS= 0.79733E-02 Markov E=    -120.719542546380     t=      654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10711 E=    -119.994832822820     steps=   90 RMS= 0.79137E-02 Markov E=    -120.719542546380     t=      654.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10712 E=    -119.889203788292     steps=  107 RMS= 0.78109E-02 Markov E=    -120.719542546380     t=      654.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10713 E=    -120.672157093219     steps=   80 RMS= 0.71098E-02 Markov E=    -120.719542546380     t=      654.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10714 E=    -120.687496822606     steps=   63 RMS= 0.75578E-02 Markov E=    -120.719542546380     t=      654.7
guidesymopt> initial guidesym value for identity orientation=    -20.17382153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41148419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41148419     iterations=    24 aa     -2.20918       -0.248700       -0.847111    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41148419     iterations=    11 aa     -2.01120       -0.764957       -0.564567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09442472     iterations=    13 aa      1.24681       -0.888407         1.96082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45587374     iterations=    12 aa      2.10022       -0.572101        0.705146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89376971     iterations=     7 aa    -0.267658        -1.83682       -0.850502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95988325     iterations=    16 aa     -2.45102         1.36871        0.827486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45587374     iterations=    12 aa      2.29511        0.921029         1.35196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96165436     iterations=    12 aa      2.48016        -1.29948        0.325712    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41148419     iterations=    11 aa      1.09976        0.191777        -1.20166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17348241     iterations=    15 aa     0.720147         1.19913       -0.856928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21073525     iterations=    13 aa     -1.39084       -0.898964        0.530413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05800032     iterations=     8 aa     0.804265        -1.52446        -1.18190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18890259     iterations=     7 aa     -1.87597        0.797773E-01    -1.24138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09442472     iterations=    10 aa    -0.254191         1.90790        0.467179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45587374     iterations=    15 aa     0.616156         1.16320        -2.12179    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22692548     iterations=    12 aa     0.694774        -1.58832         2.30003    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41148419     iterations=     9 aa     -1.60167        0.851229         3.06755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45587374     iterations=    11 aa     -1.32308        -2.10959        -1.37295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21073525     iterations=     8 aa     -1.34599       -0.980798        0.615116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05800032     iterations=     7 aa     0.991010         1.82126         2.00227    
guidesymopt> BEST orientation guidesym value     -21.41148419     for aa     -2.209181665       -0.2487001702       -0.8471113552     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6874968     RMS=    0.7557805491E-02
guidesymcheck> mean and sd:         0.3216316747        0.2637691015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.1423882349        1.1423882349       -3.3927580224
guidesymcheck> mean and sd:         0.3400110700        0.2960620193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.2767908473        1.7270663668       -3.5737792782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10715 E=    -118.819169726440     steps=   69 RMS= 0.59133E-02 Markov E=    -120.687496822606     t=      654.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10716 E=    -119.818421269348     steps=  137 RMS= 0.51717E-02 Markov E=    -120.687496822606     t=      654.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10717 E=    -120.211517029749     steps=  114 RMS= 0.61733E-02 Markov E=    -120.687496822606     t=      655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10718 E=    -120.363527642104     steps=   74 RMS= 0.71934E-02 Markov E=    -120.687496822606     t=      655.0
guidesymopt> initial guidesym value for identity orientation=    -20.20375120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45956286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07128745     iterations=     5 aa    -0.832624        -2.74801       -0.407778    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49403558     iterations=     8 aa     0.386018       -0.714716       -0.523588    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52180761     iterations=    12 aa    -0.870497        0.755341E-01     1.38400    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65441490     iterations=    17 aa    -0.964668       -0.243315        -1.02554    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45956286     iterations=    23 aa    -0.724907E-01    -2.19420       -0.850151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35877312     iterations=    20 aa     -2.07881         1.18225        -2.07726    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43046522     iterations=    13 aa      1.15054        0.556655E-01    -1.41769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35877312     iterations=    17 aa      1.26246        0.784543       -0.846448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20020326     iterations=    20 aa     -1.98645        0.644113         1.60537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45956286     iterations=    11 aa      2.31483        0.659413         1.30558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21514380     iterations=    16 aa     0.788550        -1.89534        -2.14652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65441490     iterations=    14 aa     0.152103         2.30155        0.762630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49403558     iterations=    18 aa     0.377142       -0.720522       -0.548126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65441490     iterations=     9 aa     0.957469         1.99992        0.358052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65441490     iterations=    10 aa     -1.07327        0.802216        -2.59337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65441490     iterations=    11 aa      1.87540        -2.17701        -1.46671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23127387     iterations=    10 aa    -0.650910         2.19256        0.830170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32163881     iterations=     5 aa    -0.326085E-01    0.963129E-01   -0.453559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65441490     iterations=    17 aa     -1.55889         2.15602         1.34241    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.43046522     iterations=    12 aa     -2.09295       -0.576889       -0.672113    
guidesymopt> BEST orientation guidesym value     -21.43046522     for aa     -2.092951598       -0.5768893014       -0.6721130447     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3635276     RMS=    0.7193355896E-02
guidesymcheck> mean and sd:         0.3276659818        0.2860550247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4149533213        1.4149533213       -3.1904993087
guidesymcheck> mean and sd:         0.3500767938        0.3264143216 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10719 E=    -120.375298983753     steps=   66 RMS= 0.58402E-02 Markov E=    -120.363527642104     t=      655.1
guidesymopt> initial guidesym value for identity orientation=    -20.16783602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32569107    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58340584     iterations=    13 aa     0.270625         2.27576        0.682985    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41907831     iterations=     9 aa      2.08015         1.75630         1.61371    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43269707     iterations=    21 aa    -0.834608E-01    -2.20906        0.810840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01097074     iterations=     7 aa     0.170102        0.508773        -2.81196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01866678     iterations=    10 aa      1.84294       -0.764667         2.28887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93523745     iterations=    11 aa      1.03664         1.27065         2.15779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48694186     iterations=    18 aa     0.867627       -0.211906E-01     1.46559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27571938     iterations=    23 aa      1.05691        0.819790        -2.06080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58340584     iterations=    26 aa      2.39003       -0.263969       -0.981883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58340584     iterations=    31 aa    -0.947153       -0.269784        -1.00990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41907831     iterations=    11 aa    -0.568284        0.909849       -0.216900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19317954     iterations=     7 aa     0.890347        -1.80357        -2.08176    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43269707     iterations=     9 aa     0.816030        -2.23544         1.20593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31734146     iterations=    10 aa    -0.341078         1.31411        0.536864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97079730     iterations=    13 aa    -0.699417       -0.171001        0.780376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05749385     iterations=    10 aa    -0.762032       -0.930534       -0.700504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12664051     iterations=     7 aa     0.288782E-01     1.99342       -0.638126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15017011     iterations=    10 aa     0.824497        -2.06132        -1.53706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98002907     iterations=     7 aa     -1.02134       -0.536624         1.08337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48694186     iterations=    11 aa     0.642620       -0.461018        0.338871    
guidesymopt> BEST orientation guidesym value     -21.43269707     for aa     0.8160302694        -2.235439482         1.205928078     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3752990     RMS=    0.5840188078E-02
guidesymcheck> mean and sd:         0.3267834930        0.2892887238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3311100962        1.3311100962       -3.1840262932
guidesymcheck> mean and sd:         0.3468131706        0.3294175046 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10720 E=    -120.374844127785     steps=   74 RMS= 0.79250E-02 Markov E=    -120.375298983753     t=      655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10721 E=    -120.394636387768     steps=   96 RMS= 0.59804E-02 Markov E=    -120.374844127785     t=      655.2
guidesymopt> initial guidesym value for identity orientation=    -19.91937451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26487674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40777435     iterations=    10 aa     -1.11724        0.189313         1.25934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00965073     iterations=    12 aa      1.00918        -1.69532        -1.65201    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26487674     iterations=    11 aa     -1.71175        -1.25033       -0.250023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23247944     iterations=    13 aa    -0.579468        -2.06028       -0.646712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47611841     iterations=    10 aa    -0.389978       -0.900834        -2.14343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16604988     iterations=     8 aa     0.172422       -0.284105       -0.611660    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26487674     iterations=    12 aa     0.649781        -2.26186         1.13042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47611841     iterations=    12 aa    -0.225119         2.43005       -0.610105    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26487674     iterations=    11 aa     -1.09764        -1.81092        0.221546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87708159     iterations=     9 aa     0.127187         1.24444         2.38077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02613933     iterations=     9 aa      1.49744        0.215943       -0.905137E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26487674     iterations=    13 aa    -0.983812        -1.88230        0.296646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91639073     iterations=     5 aa      1.94926        -1.04088       -0.616866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40777435     iterations=    15 aa      2.07312         1.75825         1.57453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91639073     iterations=    16 aa     0.927024E-01    -1.51276         2.77997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05132636     iterations=    14 aa     0.332666        0.534874       -0.988708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94095140     iterations=    12 aa    -0.322891       -0.370754        0.486665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40777435     iterations=    14 aa     -1.22079       -0.174032         1.80149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87708159     iterations=    10 aa     0.122763E-01     1.30694         2.53654    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26487674     iterations=    16 aa      1.25181        -2.15844         1.34562    
guidesymopt> BEST orientation guidesym value     -21.26487674     for aa     0.6497805203        -2.261859944         1.130416933     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3946364     RMS=    0.5980433525E-02
guidesymcheck> mean and sd:         0.3425127760        0.3191391647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3157086105        1.3157086105       -3.7819413001
guidesymcheck> mean and sd:         0.3417800062        0.3104978715 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10722 E=    -120.344837495574     steps=   84 RMS= 0.58983E-02 Markov E=    -120.394636387768     t=      655.3
guidesymopt> initial guidesym value for identity orientation=    -20.05468527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38471999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26080804     iterations=     9 aa     0.698351         1.78023        0.103981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32366526     iterations=    16 aa      1.90794        0.483633       -0.162767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30384428     iterations=     9 aa      2.71088         1.67837        0.199557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21446241     iterations=     8 aa    -0.402021        -1.44293       -0.306181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11480267     iterations=     7 aa     0.594578        -1.32979       -0.583752    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.38471999     iterations=    12 aa     0.962295        0.473578       -0.755825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32218288     iterations=     8 aa     -1.59258       -0.535740        0.252944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30384428     iterations=    10 aa     0.726749         3.18493        0.818126E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68123561     iterations=    13 aa    -0.420360       -0.882189        -2.19449    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38471999     iterations=    18 aa      1.22673       -0.233069        -1.89632    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38471999     iterations=    12 aa    -0.456495        -2.10228        0.573904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68123561     iterations=    21 aa     -2.38004        -1.45581         1.12609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11830630     iterations=     8 aa     -1.08877         2.75079       -0.383031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32218288     iterations=    14 aa      1.40165       -0.638306       -0.941880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08408810     iterations=    11 aa     -2.68717       -0.399240E-01   -0.161337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05846087     iterations=    11 aa    -0.452923E-01    -1.25725       -0.259869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62232522     iterations=     9 aa      1.51603        0.919030        -2.84333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66724331     iterations=     9 aa      2.40060       -0.369668       -0.799009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26080804     iterations=    12 aa    -0.939934       -0.837930       -0.680345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07612106     iterations=     9 aa     -1.78845       -0.673362         2.16959    
guidesymopt> BEST orientation guidesym value     -21.38471999     for aa    -0.4564947399        -2.102283919        0.5739041919     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3448375     RMS=    0.5898323517E-02
guidesymcheck> mean and sd:         0.3267728635        0.2802744176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3860343167        1.3860343167       -3.7973322975
guidesymcheck> mean and sd:         0.3457055092        0.3145821094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.3580555978        2.2210006064       -3.6381187524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10723 E=    -120.765150257750     steps=   89 RMS= 0.69832E-02 Markov E=    -120.344837495574     t=      655.4
guidesymopt> initial guidesym value for identity orientation=    -19.85974856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30806942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01565059     iterations=     8 aa      2.04728       -0.489009       -0.331974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07454272     iterations=     9 aa     -1.01217         1.87313        -1.81992    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24980343     iterations=    12 aa     -1.62048        -1.33571       -0.238944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02453435     iterations=    13 aa     0.263111E-01   -0.929636       -0.192540    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02453435     iterations=    19 aa     -1.07648       -0.526436        -2.26967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05143860     iterations=    11 aa    -0.354785        -2.93772       -0.596415    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24980343     iterations=    14 aa     -1.42597        0.902898         2.89147    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24980343     iterations=    12 aa     -2.22334       -0.231548       -0.914059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92994111     iterations=    15 aa    -0.472204         1.18949        0.829175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96321277     iterations=    16 aa      2.08559        -1.76704       -0.472855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30365798     iterations=    13 aa    -0.266188E-01    -2.17458       -0.606889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56264274     iterations=    18 aa     0.164405       -0.940161         1.74706    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24980343     iterations=     9 aa     -2.25313         1.24258        -1.46719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14637784     iterations=     9 aa      1.15519         1.55311       -0.442215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07176116     iterations=    14 aa      2.86723         1.31677        0.225050    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24980343     iterations=    11 aa     -1.17392        -1.73263        0.107008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07176116     iterations=     8 aa      2.74853        -1.30336        0.164555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30806942     iterations=     9 aa     -1.55495         1.80031        -1.16817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07176116     iterations=     9 aa     0.942193E-02    0.146614       -0.687447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58963880     iterations=    11 aa     -2.29246        -1.35425         1.00129    
guidesymopt> BEST orientation guidesym value     -21.24980343     for aa     -1.173917357        -1.732634037        0.1070081538     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7651503     RMS=    0.6983248295E-02
guidesymcheck> mean and sd:         0.3416894747        0.3008550318 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.3099550379        1.3099550379       -3.4818426426
      37        1.3582129066        1.3582129066       -3.7958150899
guidesymcheck> suggest replacing atom       37 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10724 E=     -120.0393970141 steps=  105 RMS= 0.66628E-02                               t=      655.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10725 E=     -120.0236123038 steps=   54 RMS= 0.65692E-02                               t=      655.5
guidesymcheck> mean and sd:         0.3541933335        0.3337783494 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.4001943533        2.3269420290       -3.4167099627
      55        1.4202325997        2.4409795624       -2.9127418886
guidesymcheck> suggest replacing atom       55 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10726 E=     -119.7643430861 steps=   55 RMS= 0.62840E-02                               t=      655.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10727 E=     -119.7135564582 steps=   72 RMS= 0.64077E-02                               t=      655.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10728 E=    -119.412368927488     steps=   76 RMS= 0.61959E-02 Markov E=    -120.765150257750     t=      655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10729 E=    -120.770011045818     steps=   76 RMS= 0.67637E-02 Markov E=    -120.765150257750     t=      655.7
guidesymopt> initial guidesym value for identity orientation=    -19.83661108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16977770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61910107     iterations=    23 aa     -2.38461       -0.950046        0.922407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04282923     iterations=     9 aa      2.65435       -0.666728        0.958776E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16977770     iterations=    14 aa    -0.422656E-02     1.13747         1.22399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99342101     iterations=    11 aa    -0.232447        0.881724        -2.29803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58227151     iterations=    10 aa      2.40019       -0.101593       -0.708714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00285364     iterations=    10 aa     0.406120        0.401581        0.843206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61910107     iterations=    19 aa     -2.09763         1.05377        0.168393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61910107     iterations=    11 aa     0.702199       -0.388549        0.246974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39061351     iterations=    12 aa     0.648746        -2.25021       -0.568857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98442367     iterations=    13 aa      1.81227        0.376884         2.62117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14468440     iterations=    12 aa    -0.558863         1.72640         1.00246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12887754     iterations=     8 aa      1.40393        -1.37388        -1.08005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54787073     iterations=    10 aa      2.00553       -0.571698        0.695285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06472020     iterations=    13 aa      1.75770         1.04292       -0.947839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23528454     iterations=    10 aa      1.45689       -0.652773E-01    0.969910E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54787073     iterations=    16 aa    -0.169096        -2.16540        -1.00087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58227151     iterations=    19 aa    -0.471840       -0.725208        0.613509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61910107     iterations=    10 aa     0.119936E-01   -0.919496        -1.73196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12887754     iterations=    17 aa    -0.773397         1.36227        -1.75918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04282923     iterations=    19 aa      2.14907         1.98784        0.557279    
guidesymopt> BEST orientation guidesym value     -21.16977770     for aa    -0.4226561409E-02     1.137465104         1.223987438     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7700110     RMS=    0.6763651787E-02
guidesymcheck> mean and sd:         0.3711282516        0.3186201984 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3702278807        0.3303629992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5144717121        2.4883815559       -3.9237071986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10730 E=    -119.446438592693     steps=   96 RMS= 0.63738E-02 Markov E=    -120.770011045818     t=      655.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10731 E=    -119.778516151000     steps=   79 RMS= 0.69215E-02 Markov E=    -120.770011045818     t=      655.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10732 E=    -120.770742632431     steps=   80 RMS= 0.46969E-02 Markov E=    -120.770011045818     t=      655.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10733 E=    -120.371427539347     steps=   68 RMS= 0.78935E-02 Markov E=    -120.770742632431     t=      655.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10734 E=    -119.209687058042     steps=   83 RMS= 0.75649E-02 Markov E=    -120.770742632431     t=      656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10735 E=    -120.706175880785     steps=  128 RMS= 0.54103E-02 Markov E=    -120.770742632431     t=      656.1
guidesymopt> initial guidesym value for identity orientation=    -20.24117262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79622943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38011755     iterations=     9 aa    -0.113452        0.157636        0.176718    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89176217     iterations=     9 aa     0.783884       -0.350970         1.07732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61796907     iterations=     8 aa     -1.62306         1.01561       -0.717190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35903196     iterations=    11 aa    -0.519831        0.186376        0.914771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70163322     iterations=    18 aa     -1.18925         2.10047       -0.473752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38011755     iterations=    10 aa      2.67193        -1.30869        0.158663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46921316     iterations=     8 aa    -0.753217        0.462382        0.991349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35903196     iterations=    11 aa     0.981552E-01    0.605776        -1.78758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61796907     iterations=    18 aa     -1.75405        0.664353       -0.449343    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16038244     iterations=    10 aa      1.22890       -0.242134        -1.91827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54199079     iterations=     7 aa     0.383267        -1.88897        -1.73220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03187771     iterations=    12 aa     0.594148        0.690435        0.313500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08137148     iterations=    13 aa    -0.598128       -0.659764        0.219028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54199079     iterations=     7 aa     -1.40940        0.665226       -0.382327    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16038244     iterations=    17 aa      1.16658        0.377476E-01    -1.52424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61939530     iterations=    15 aa      1.51126        0.364724        -1.02465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30873292     iterations=     8 aa      1.65156        0.846120        0.732554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50438130     iterations=    12 aa     0.686377        -1.74820        0.529162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51751908     iterations=    12 aa    -0.716571         1.74415         1.06149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50438130     iterations=     9 aa    -0.460592        -1.80029       -0.339690    
guidesymopt> BEST orientation guidesym value     -21.16038244     for aa      1.228895910       -0.2421343746        -1.918267653     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7061759     RMS=    0.5410289481E-02
guidesymcheck> mean and sd:         0.4145088959        0.2806947670 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4084721629        0.2925231017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3642571294        2.1073580508       -3.4531047843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10736 E=    -120.078980069561     steps=  121 RMS= 0.76296E-02 Markov E=    -120.706175880785     t=      656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10737 E=    -119.701452975854     steps=   94 RMS= 0.37021E-02 Markov E=    -120.706175880785     t=      656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10738 E=    -120.166462702905     steps=  101 RMS= 0.63256E-02 Markov E=    -120.706175880785     t=      656.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10739 E=    -118.901619611173     steps=  137 RMS= 0.68020E-02 Markov E=    -120.706175880785     t=      656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10740 E=    -120.704242395826     steps=   61 RMS= 0.78204E-02 Markov E=    -120.706175880785     t=      656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10741 E=    -119.619770143772     steps=   92 RMS= 0.51049E-02 Markov E=    -120.704242395826     t=      656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10742 E=    -120.078951676233     steps=  127 RMS= 0.65011E-02 Markov E=    -120.704242395826     t=      656.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10743 E=    -118.281976129942     steps=  125 RMS= 0.72751E-02 Markov E=    -120.704242395826     t=      656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10744 E=    -120.116549382488     steps=   86 RMS= 0.71992E-02 Markov E=    -120.704242395826     t=      656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10745 E=    -120.727695260371     steps=  106 RMS= 0.44826E-02 Markov E=    -120.704242395826     t=      656.7
guidesymopt> initial guidesym value for identity orientation=    -20.23418647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42996177    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69656277     iterations=    13 aa     0.298314       -0.845149         2.71281    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04066881     iterations=    28 aa    -0.346848         2.32592       -0.459999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72551381     iterations=    12 aa     0.330969E-01     1.30398        -1.45950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72551381     iterations=    14 aa      1.31821        -1.46562       -0.103224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72551381     iterations=    13 aa      1.80140       -0.852760        0.412520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47274358     iterations=    15 aa    -0.987172       -0.990054       -0.753453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71222539     iterations=    16 aa     -1.64105        0.715756       -0.944061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29346815     iterations=    10 aa      1.40121       -0.691824         1.26677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47274358     iterations=    11 aa     -1.45544       -0.487296        -1.50624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97187768     iterations=    12 aa     -2.05950         1.77886        -1.29066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56492864     iterations=     9 aa     -2.39580        -1.16075        0.213376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56492864     iterations=     9 aa     0.435951        0.267632        0.824018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53859830     iterations=     8 aa     0.606008         1.35366        0.364374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77179223     iterations=     7 aa     -1.20256        0.232665        -1.80047    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04066881     iterations=    19 aa    -0.123070         2.36979       -0.552781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56629616     iterations=     9 aa    -0.221795         1.72244        -2.22206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97187768     iterations=     9 aa     0.802535        0.412286       -0.435115    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20595420     iterations=     8 aa    -0.199372         1.13410         1.56156    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20595420     iterations=    19 aa    -0.639923         1.12466         2.15520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52740224     iterations=    12 aa     -1.43603       -0.684653        -2.04203    
guidesymopt> BEST orientation guidesym value     -21.20595420     for aa    -0.1993720117         1.134100015         1.561559804     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7276953     RMS=    0.4482639042E-02
guidesymcheck> mean and sd:         0.4191865584        0.2866388600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221668139        0.3154710655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6882063038        2.2018871742       -3.7929981616
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10746 E=    -119.158892269408     steps=  145 RMS= 0.72990E-02 Markov E=    -120.727695260371     t=      656.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10747 E=    -119.233837829722     steps=  109 RMS= 0.69782E-02 Markov E=    -120.727695260371     t=      656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10748 E=    -119.445464578752     steps=   91 RMS= 0.72565E-02 Markov E=    -120.727695260371     t=      656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10749 E=    -119.404130943963     steps=  133 RMS= 0.63544E-02 Markov E=    -120.727695260371     t=      657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10750 E=    -117.990049863331     steps=  115 RMS= 0.61232E-02 Markov E=    -120.727695260371     t=      657.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10751 E=    -118.368574314159     steps=  119 RMS= 0.78348E-02 Markov E=    -120.727695260371     t=      657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10752 E=    -120.073552116608     steps=   68 RMS= 0.63683E-02 Markov E=    -120.727695260371     t=      657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10753 E=    -118.103366703990     steps=   88 RMS= 0.77909E-02 Markov E=    -120.727695260371     t=      657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10754 E=    -120.378968671177     steps=  154 RMS= 0.76912E-02 Markov E=    -120.727695260371     t=      657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10755 E=    -120.753018208022     steps=   65 RMS= 0.59774E-02 Markov E=    -120.727695260371     t=      657.4
guidesymopt> initial guidesym value for identity orientation=    -20.07606854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46461353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53241189     iterations=     9 aa     -1.83433        0.413308E-01     2.51290    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68519491     iterations=    11 aa    -0.494421         2.48247       -0.605278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36028573     iterations=     6 aa    -0.184335         1.21390        0.712231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58312664     iterations=     7 aa      1.92290         1.94256         1.53486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58312664     iterations=     9 aa      2.23915       -0.103601        0.836714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58312664     iterations=    14 aa      2.28429        0.204213        0.978109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58312664     iterations=    11 aa    -0.648011        0.794644       -0.206491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52567559     iterations=     9 aa      1.14115        0.968875        0.829059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36252504     iterations=     7 aa     0.615396         1.72199       -0.590577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59613932     iterations=    20 aa    -0.222811         2.90313        0.563126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58312664     iterations=     8 aa    -0.740045        0.706810        0.199198E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49784812     iterations=    11 aa     -2.02351        0.601344       -0.979774    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90833412     iterations=    17 aa     0.866158       -0.255812         1.31033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42005938     iterations=     5 aa      1.18791         1.37936         1.80795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41195032     iterations=     9 aa    -0.382733         1.59779         1.40357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28159832     iterations=     9 aa     0.382610       -0.381656        -1.81141    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90833412     iterations=    24 aa     -2.57059       -0.589264         1.09490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28159832     iterations=     9 aa     -1.44152         2.51575       -0.641526    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94560877     iterations=    13 aa      1.60026        -2.50964        -1.40488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32944629     iterations=    10 aa     0.201984        0.815637       -0.751532E-01
guidesymopt> BEST orientation guidesym value     -20.94560877     for aa      1.600256059        -2.509641251        -1.404880471     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7530182     RMS=    0.5977424318E-02
guidesymcheck> mean and sd:         0.4580230842        0.3456576189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5547730592        1.5547730592       -3.8803994416
guidesymcheck> mean and sd:         0.4775680271        0.3687287984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7626477538        2.3466593119       -3.1162530255
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10756 E=    -120.753252240435     steps=   82 RMS= 0.58704E-02 Markov E=    -120.753018208022     t=      657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10757 E=    -120.752984628908     steps=   57 RMS= 0.75543E-02 Markov E=    -120.753252240435     t=      657.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10758 E=    -119.978509866330     steps=  154 RMS= 0.68221E-02 Markov E=    -120.752984628908     t=      657.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10759 E=    -120.752899106530     steps=   86 RMS= 0.70565E-02 Markov E=    -120.752984628908     t=      657.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10760 E=    -120.168511931326     steps=   65 RMS= 0.54380E-02 Markov E=    -120.752899106530     t=      657.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10761 E=    -120.081997169757     steps=  101 RMS= 0.29385E-02 Markov E=    -120.752899106530     t=      657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10762 E=    -120.058124909937     steps=   95 RMS= 0.73399E-02 Markov E=    -120.752899106530     t=      657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10763 E=    -120.398991056399     steps=   58 RMS= 0.77922E-02 Markov E=    -120.752899106530     t=      657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10764 E=    -119.832276023433     steps=  117 RMS= 0.78146E-02 Markov E=    -120.752899106530     t=      657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10765 E=    -120.379668167557     steps=   70 RMS= 0.75436E-02 Markov E=    -120.752899106530     t=      657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10766 E=    -120.007002325860     steps=  103 RMS= 0.58173E-02 Markov E=    -120.752899106530     t=      658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10767 E=    -120.142695759592     steps=   84 RMS= 0.59752E-02 Markov E=    -120.752899106530     t=      658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10768 E=    -120.078258826434     steps=  123 RMS= 0.79333E-02 Markov E=    -120.752899106530     t=      658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10769 E=    -120.419404557346     steps=  129 RMS= 0.71116E-02 Markov E=    -120.752899106530     t=      658.2
guidesymopt> initial guidesym value for identity orientation=    -20.00366454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83365410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83365410     iterations=    24 aa      1.89179       -0.795104        0.409578    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83365410     iterations=    12 aa    -0.702298        0.871020       -0.300635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95432062     iterations=     5 aa     0.148268         2.31156         1.72130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33270808     iterations=     7 aa    -0.109541E-01     1.79376       -0.633745E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52962935     iterations=    15 aa     0.926602         1.24314         1.28140    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96127154     iterations=     7 aa    -0.726224         2.39726         1.18041    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07650398     iterations=     9 aa      1.15374       -0.926271E-02    -1.60065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96127154     iterations=    15 aa     0.674385         2.15779        0.616239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83365410     iterations=    13 aa    -0.136288         1.20287        -1.30178    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07650398     iterations=    26 aa     -1.11199        -1.81334        0.167982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84623745     iterations=    16 aa     0.830244         2.40662       -0.931398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13269249     iterations=    15 aa    -0.818225        0.855976        -1.06201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31161333     iterations=     9 aa    -0.495960         1.38913       -0.392095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83365410     iterations=    15 aa    -0.708733E-01     1.22449        -1.39737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84623745     iterations=    20 aa    -0.274035       -0.912262        -1.80337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28970845     iterations=    13 aa      1.72363       -0.744176        -1.97497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16322812     iterations=     8 aa    -0.577643         2.90959       -0.647326E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83365410     iterations=    29 aa     -1.01823        0.484211        0.500623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83365410     iterations=    20 aa      2.18806        0.440869         1.10848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33270808     iterations=    10 aa     -1.34907       -0.846797        -1.73967    
guidesymopt> BEST orientation guidesym value     -21.07650398     for aa      1.153739757       -0.9262709222E-02    -1.600653688     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4194046     RMS=    0.7111582155E-02
guidesymcheck> mean and sd:         0.3920485754        0.2686764320 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3845813182        0.2765159456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2658954152        2.0653191056       -3.5049733431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10770 E=    -119.806008681461     steps=   60 RMS= 0.74270E-02 Markov E=    -120.419404557346     t=      658.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10771 E=    -119.856986682100     steps=   61 RMS= 0.68719E-02 Markov E=    -120.419404557346     t=      658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10772 E=    -119.304027451810     steps=   97 RMS= 0.71652E-02 Markov E=    -120.419404557346     t=      658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10773 E=    -118.976068957382     steps=   62 RMS= 0.50480E-02 Markov E=    -120.419404557346     t=      658.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10774 E=    -120.423487997376     steps=   61 RMS= 0.70742E-02 Markov E=    -120.419404557346     t=      658.4
guidesymopt> initial guidesym value for identity orientation=    -20.03197775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32693048    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77075845     iterations=    14 aa     -1.43194         1.97674       -0.229642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75125541     iterations=    14 aa    -0.277930         1.16186        -1.06557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51207768     iterations=    10 aa      1.13186        -1.19293        -1.55550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37267190     iterations=    15 aa     -2.25011        0.339005         1.71870    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87862238     iterations=     8 aa    -0.444366       -0.855321        0.725809    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75125541     iterations=    26 aa    -0.715596        -2.22330        -1.35038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51207768     iterations=    15 aa     -1.26843        -1.27243        0.920471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77075845     iterations=    13 aa     0.740736        0.713227         2.73866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16114274     iterations=    11 aa     -1.82053         2.35043        0.288519E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16114274     iterations=     7 aa     0.113247       -0.127427        0.363078    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87862238     iterations=     7 aa     0.173061        -1.10183         1.87815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82625794     iterations=    10 aa    -0.131217         2.38626       -0.539678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26560935     iterations=    12 aa    -0.633987        -1.56445        0.457642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05928574     iterations=    21 aa    -0.677590         1.42084       -0.807170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77075845     iterations=    16 aa     -1.66209         1.77405       -0.116716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82625794     iterations=    14 aa      1.01387        0.266218         2.27722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05928574     iterations=    16 aa      1.41656         1.68407         2.08150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82625794     iterations=    16 aa     -2.43528        0.394197        0.770968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23633888     iterations=     7 aa     -1.99074        -2.20608       -0.804764    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87862238     iterations=    13 aa     -1.04649        0.184007        -1.60105    
guidesymopt> BEST orientation guidesym value     -20.87862238     for aa     -1.046486090        0.1840072009        -1.601048796     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4234880     RMS=    0.7074205302E-02
guidesymcheck> mean and sd:         0.4685616736        0.3810942637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.1343904290        2.1343904290       -3.2824850960
guidesymcheck> mean and sd:         0.4845040727        0.4232239047 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.6366852545        4.7710756835       -3.2824850960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10775 E=    -120.100434558101     steps=  101 RMS= 0.67642E-02 Markov E=    -120.423487997376     t=      658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10776 E=    -119.050388158154     steps=  108 RMS= 0.73095E-02 Markov E=    -120.423487997376     t=      658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10777 E=    -120.424272758680     steps=   76 RMS= 0.49623E-02 Markov E=    -120.423487997376     t=      658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10778 E=    -119.538738473240     steps=   87 RMS= 0.63618E-02 Markov E=    -120.424272758680     t=      658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10779 E=    -120.033344417801     steps=   66 RMS= 0.62113E-02 Markov E=    -120.424272758680     t=      658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10780 E=    -119.843621870629     steps=   84 RMS= 0.65536E-02 Markov E=    -120.424272758680     t=      658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10781 E=    -120.426481284782     steps=   88 RMS= 0.53190E-02 Markov E=    -120.424272758680     t=      658.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10782 E=    -120.175192535551     steps=  135 RMS= 0.62137E-02 Markov E=    -120.426481284782     t=      658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10783 E=    -119.990074297246     steps=   76 RMS= 0.65034E-02 Markov E=    -120.426481284782     t=      658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10784 E=    -119.974622670244     steps=   87 RMS= 0.54485E-02 Markov E=    -120.426481284782     t=      659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10785 E=    -119.974122135660     steps=  112 RMS= 0.79712E-02 Markov E=    -120.426481284782     t=      659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10786 E=    -119.110434633627     steps=   73 RMS= 0.73953E-02 Markov E=    -120.426481284782     t=      659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10787 E=    -120.409613012744     steps=  124 RMS= 0.76826E-02 Markov E=    -120.426481284782     t=      659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10788 E=    -118.920491251358     steps=  210 RMS= 0.68998E-02 Markov E=    -120.426481284782     t=      659.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10789 E=    -118.782933491475     steps=   99 RMS= 0.54786E-02 Markov E=    -120.426481284782     t=      659.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10790 E=    -120.425693509695     steps=   53 RMS= 0.67943E-02 Markov E=    -120.426481284782     t=      659.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10791 E=    -119.663063020381     steps=  108 RMS= 0.70260E-02 Markov E=    -120.425693509695     t=      659.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10792 E=    -120.378862492732     steps=   99 RMS= 0.74566E-02 Markov E=    -120.425693509695     t=      659.5
guidesymopt> initial guidesym value for identity orientation=    -19.73008543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26603500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95281064     iterations=     8 aa      1.55068        -1.01374         2.10267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02764429     iterations=    11 aa     0.584130       -0.117217        0.318398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99701669     iterations=     5 aa     -2.59617       -0.674252        0.648309E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59985033     iterations=    19 aa      1.82340        -2.17057         1.36305    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59985033     iterations=     8 aa     -1.39494        -1.77170        0.225616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30009787     iterations=    19 aa     -2.28290        -1.88026        -1.46923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90551433     iterations=    14 aa      2.12231         2.24501       -0.236016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26603500     iterations=    25 aa     -2.21447        0.491051       -0.568991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95281064     iterations=    13 aa      2.05308       -0.574543         2.47360    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59985033     iterations=     9 aa     0.901222        -2.43589         1.17742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02766367     iterations=     7 aa     -1.52554        -1.22309        0.952491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18330756     iterations=    10 aa     0.847143        0.677748         2.51583    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30009787     iterations=    16 aa     0.530166         1.12070        -2.37266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26603500     iterations=    11 aa     -2.16598       -0.436158       -0.115096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85097674     iterations=     7 aa     0.239519        -1.20417       -0.217551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30009787     iterations=    12 aa     0.433413E-01     1.06644        -1.66746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17967529     iterations=    16 aa     0.827162       -0.281632        0.646055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17967529     iterations=    16 aa     0.207461       -0.897941        -1.25338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30009787     iterations=    14 aa    -0.109101        -2.39672       -0.958960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31353819     iterations=    13 aa      2.41182       -0.360378       -0.725703    
guidesymopt> BEST orientation guidesym value     -20.59985033     for aa     -1.394940246        -1.771697093        0.2256164134     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3788625     RMS=    0.7456634360E-02
guidesymcheck> mean and sd:         0.5124377169        0.4504883458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.9341172445        1.9341172445       -3.6645926462
       7        2.1956253242        2.1956253242       -3.3859642026
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10793 E=     -119.9097526737 steps=   66 RMS= 0.59899E-02                               t=      659.6
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10794 E=     -120.2864901842 steps=   65 RMS= 0.59161E-02                               t=      659.6
guidesymcheck> mean and sd:         0.5047831177        0.4249614947 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.9341172445        3.7290465185       -3.3078079109
      28        1.9667828591        2.2699280712       -3.2875773681
guidesymcheck> suggest replacing atom       28 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10795 E=     -118.9248956291 steps=   84 RMS= 0.62471E-02                               t=      659.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10796 E=     -119.7500486777 steps=   48 RMS= 0.68952E-02                               t=      659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10797 E=    -119.700802634546     steps=  123 RMS= 0.53097E-02 Markov E=    -120.378862492732     t=      659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10798 E=    -119.455629690078     steps=  103 RMS= 0.76983E-02 Markov E=    -120.378862492732     t=      659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10799 E=    -120.077185898691     steps=   91 RMS= 0.78347E-02 Markov E=    -120.378862492732     t=      659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10800 E=    -118.344546596522     steps=  116 RMS= 0.75562E-02 Markov E=    -120.378862492732     t=      659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10801 E=    -119.878783674035     steps=   61 RMS= 0.78823E-02 Markov E=    -120.378862492732     t=      659.9
guidesymopt> initial guidesym value for identity orientation=    -19.88657365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80044892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84897150     iterations=     9 aa     -2.99302        0.426762        0.600384    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52531574     iterations=    17 aa     -1.19538         1.97968        -1.50324    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98871422     iterations=    21 aa     -1.69143        0.959228         2.25754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80044892     iterations=    18 aa     -2.44793        0.761823        -1.13744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11010558     iterations=     7 aa     -1.38328       -0.234478         2.62896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74468681     iterations=    12 aa     -2.13323        -1.45982         1.25246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74468681     iterations=    13 aa     -1.66087         1.44740       -0.528744E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49449244     iterations=    12 aa    -0.873179         2.52848       -0.629216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13348283     iterations=     7 aa    -0.601325       -0.569377         1.28353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26936966     iterations=     6 aa     -1.08425       -0.540926         1.31665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98871422     iterations=     9 aa     -1.18747         1.25521         1.85513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49449244     iterations=    12 aa     0.577287       -0.181903        0.152441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74468681     iterations=    25 aa     -2.05705        0.836381        0.314956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52531574     iterations=    13 aa      1.07508        0.585322        0.519894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71581952     iterations=    18 aa     -1.97629        -2.05170        -1.43666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49449244     iterations=    20 aa    -0.815589        -2.95545        0.949957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09552167     iterations=     6 aa     0.689750         1.99423        -2.28364    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56278468     iterations=     6 aa    -0.236961         1.44199         2.18151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84897150     iterations=     7 aa      3.04185        0.251257       -0.611470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74468681     iterations=    14 aa     0.250254       -0.972185        -1.19640    
guidesymopt> BEST orientation guidesym value     -20.80044892     for aa    -0.1211404585E-01    0.9721748212         1.319151920     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8787837     RMS=    0.7882291358E-02
guidesymcheck> mean and sd:         0.4556012018        0.3143026495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5495941313        1.5495941313       -3.2358283730
guidesymcheck> mean and sd:         0.4676567059        0.3299876077 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4762679987        3.0258621300       -3.2358283730
       7        1.5257801041        1.6481619415       -3.4591928433
guidesymcheck> suggest replacing atom        7 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10802 E=     -119.2530560245 steps=   94 RMS= 0.74499E-02                               t=      660.0
guidesymcheck> suggest replacing atom       25 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10803 E=     -118.8511492575 steps=  121 RMS= 0.75868E-02                               t=      660.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10804 E=    -118.848628322820     steps=  129 RMS= 0.57361E-02 Markov E=    -119.878783674035     t=      660.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10805 E=    -119.671476273343     steps=  224 RMS= 0.77931E-02 Markov E=    -119.878783674035     t=      660.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10806 E=    -118.854597434033     steps=   82 RMS= 0.79302E-02 Markov E=    -119.878783674035     t=      660.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10807 E=    -120.227695101184     steps=  112 RMS= 0.70743E-02 Markov E=    -119.878783674035     t=      660.4
guidesymopt> initial guidesym value for identity orientation=    -19.94372857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66563018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65142106     iterations=    18 aa      2.11913         1.58168         1.36445    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02977470     iterations=    15 aa     0.947976       -0.368899        -1.98817    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02977470     iterations=    12 aa     0.618396        0.573999        0.941699E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15990338     iterations=     9 aa     -2.83826        -1.46390       -0.267371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54976030     iterations=    13 aa      1.93145         1.92282        -1.26561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54423296     iterations=    10 aa     0.766586       -0.339997        0.486354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65142106     iterations=    18 aa     -1.08825       -0.643233         2.31208    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02977470     iterations=    17 aa    -0.654387        -2.28372        0.596152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32201726     iterations=     6 aa      2.17887       -0.441572        -1.88329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66563018     iterations=     7 aa      1.76021         1.29697       -0.128104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65142106     iterations=    11 aa    -0.911377        0.375481        0.660980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66563018     iterations=    12 aa    -0.141796        -1.02200         1.25667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54423296     iterations=     8 aa    -0.569837         2.33760       -0.646321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26213746     iterations=    10 aa      1.23962        -1.26300        -1.19813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36984506     iterations=    13 aa     0.657302       -0.358178E-01   -0.163358E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54976030     iterations=    13 aa     0.773578       -0.465605        0.759583    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02977470     iterations=    22 aa    -0.113525        0.982338         1.84014    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02977470     iterations=     9 aa     -1.81192         2.23799        -1.29159    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02977470     iterations=     9 aa    -0.475275         1.01733         2.41819    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02977470     iterations=    13 aa     -2.42153        0.612235       -0.908651    
guidesymopt> BEST orientation guidesym value     -21.02977470     for aa     0.9479763915       -0.3688987438        -1.988173632     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2276951     RMS=    0.7074267828E-02
guidesymcheck> mean and sd:         0.4366767259        0.3997022356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.3322225632        2.3322225632       -3.6941484691
guidesymcheck> mean and sd:         0.4788085748        0.4782068931 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.9891564150        2.2165806483       -3.6446618161
      51        2.6705236635        3.1032082813       -3.6041937384
guidesymcheck> suggest replacing atom       51 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10808 E=     -119.7589470955 steps=   60 RMS= 0.70393E-02                               t=      660.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10809 E=     -119.9877364107 steps=   81 RMS= 0.56154E-02                               t=      660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10810 E=    -118.350859328430     steps=  150 RMS= 0.64434E-02 Markov E=    -120.227695101184     t=      660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10811 E=    -119.513695025493     steps=  122 RMS= 0.73446E-02 Markov E=    -120.227695101184     t=      660.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10812 E=    -119.567275108261     steps=  198 RMS= 0.47345E-02 Markov E=    -120.227695101184     t=      660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10813 E=    -120.266358531674     steps=   61 RMS= 0.77885E-02 Markov E=    -120.227695101184     t=      660.8
guidesymopt> initial guidesym value for identity orientation=    -19.83525819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50399945    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95772456     iterations=    15 aa     0.446436        0.741979        0.616656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03803130     iterations=    11 aa     -1.24388        0.903074       -0.402362    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95772456     iterations=    11 aa    -0.772905         1.00194         2.78892    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95772456     iterations=     8 aa      2.17249        -2.00817         1.33074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05762386     iterations=    10 aa    -0.869309         1.03752        -1.85805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26301360     iterations=    11 aa      1.01153        0.838034        0.794860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89312499     iterations=    10 aa     0.417274         1.97838       -0.304672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43922805     iterations=    24 aa      1.04624         2.48602        -1.13657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13581717     iterations=    19 aa      1.11549        -2.94872       -0.591623    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95772456     iterations=    15 aa     0.362863        0.799958        0.833280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50890476     iterations=    13 aa     0.339141       -0.969705       -0.340502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54133933     iterations=    16 aa     -1.09101        0.349520        -1.95600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43922805     iterations=    13 aa     0.813673       -0.228962        0.743355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04753413     iterations=     9 aa      1.89047       -0.215401        -1.88445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52597433     iterations=    22 aa    -0.148853        -2.37034       -0.948453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52597433     iterations=    10 aa     -1.06265       -0.671317         2.36054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94911119     iterations=    18 aa    -0.602752         1.42306        0.513417    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95772456     iterations=    17 aa     -1.87637        -1.31644       -0.919890E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95772456     iterations=    18 aa     0.946980       -0.150540        -1.60043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14795405     iterations=     7 aa     -1.49065       -0.217299E-01    0.100714E-01
guidesymopt> BEST orientation guidesym value     -20.95772456     for aa     -1.876368399        -1.316441935       -0.9198896086E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2663585     RMS=    0.7788479622E-02
guidesymcheck> mean and sd:         0.4802301187        0.4537023890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.5331102446        2.5331102446       -3.5033711925
guidesymcheck> mean and sd:         0.4444668863        0.4085230735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3681491018        2.5806931400       -3.5282193305
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10814 E=    -119.517737765004     steps=   84 RMS= 0.73228E-02 Markov E=    -120.266358531674     t=      660.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10815 E=    -119.709290444338     steps=   95 RMS= 0.40829E-02 Markov E=    -120.266358531674     t=      661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10816 E=    -119.156760658292     steps=   88 RMS= 0.79829E-02 Markov E=    -120.266358531674     t=      661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10817 E=    -119.550349867020     steps=  102 RMS= 0.63343E-02 Markov E=    -120.266358531674     t=      661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10818 E=    -120.229613124276     steps=   67 RMS= 0.70510E-02 Markov E=    -120.266358531674     t=      661.1
guidesymopt> initial guidesym value for identity orientation=    -19.92472983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17401405    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02938425     iterations=    10 aa     0.422373        -2.50125        0.977336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59253699     iterations=    12 aa      1.08755         2.10325        -1.10162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38246611     iterations=    16 aa     -1.32964        -1.44287        0.802718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32541419     iterations=    11 aa      1.79439         2.53921       -0.906706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12824202     iterations=    10 aa     0.228336E-01    0.355631        0.450790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30675328     iterations=     8 aa      2.02663        0.134249        -1.58696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09439185     iterations=     7 aa      1.00752        -1.69563        0.796591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12824202     iterations=     9 aa    -0.727888        -2.69170        0.138367E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22411335     iterations=    13 aa    -0.360663       -0.119728       -0.415282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11762317     iterations=     9 aa     0.318513        -2.17111        0.193243    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02938425     iterations=    11 aa     -2.38695       -0.134689       -0.648902    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02938425     iterations=    18 aa     -2.39509       -0.868976E-01   -0.667596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11391768     iterations=    15 aa    -0.667598         1.51478        -1.22961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20368838     iterations=    11 aa     -2.07302        0.676072         1.22552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31804445     iterations=     5 aa     -1.29444         1.46843        -1.08907    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02938425     iterations=     9 aa     0.947105       -0.219980        -1.74188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52635600     iterations=     7 aa    -0.951936        0.171074E-01    -1.02611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22025631     iterations=     7 aa     0.305573       -0.165980       -0.654190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50419272     iterations=    12 aa      1.08015        0.320754         2.26008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05343713     iterations=     9 aa    -0.510545         1.44358        0.422033    
guidesymopt> BEST orientation guidesym value     -21.02938425     for aa     0.9471050197       -0.2199800830        -1.741883928     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2296131     RMS=    0.7051010022E-02
guidesymcheck> mean and sd:         0.4323430647        0.3911458419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2963860567        2.2963860567       -3.6476253310
guidesymcheck> mean and sd:         0.4762513982        0.4680384097 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.9005579556        2.1291614314       -3.6378843251
      51        2.6453902494        3.0808454262       -3.5745997178
guidesymcheck> suggest replacing atom       51 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10819 E=     -119.7601924247 steps=   59 RMS= 0.64255E-02                               t=      661.2
guidesymcheck> suggest replacing atom        1 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10820 E=     -119.9870196050 steps=   72 RMS= 0.72443E-02                               t=      661.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10821 E=    -119.860533427913     steps=   91 RMS= 0.67453E-02 Markov E=    -120.229613124276     t=      661.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10822 E=    -118.448092885785     steps=  113 RMS= 0.73128E-02 Markov E=    -120.229613124276     t=      661.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10823 E=    -119.886715697460     steps=   73 RMS= 0.53371E-02 Markov E=    -120.229613124276     t=      661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10824 E=    -119.248223084670     steps=   83 RMS= 0.60138E-02 Markov E=    -120.229613124276     t=      661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10825 E=    -120.275982611644     steps=   90 RMS= 0.56346E-02 Markov E=    -120.229613124276     t=      661.5
guidesymopt> initial guidesym value for identity orientation=    -19.67119377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10866825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86900684     iterations=    14 aa     -2.47037       -0.833294         1.80313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96497188     iterations=    11 aa     -1.93961        -2.48168       -0.228039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86621232     iterations=     9 aa      2.22363        0.803662        -1.93845    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37055795     iterations=    10 aa     -1.21035       -0.826909         2.50307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04351224     iterations=    15 aa     0.837055        -1.35281        -2.06863    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95600147     iterations=     8 aa      2.09719         2.12494        0.112562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71544401     iterations=    14 aa     -1.98236        -1.18825       -0.210954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38604639     iterations=    15 aa    -0.758241       -0.905154        -2.47278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86900684     iterations=    10 aa     -2.37650       -0.137888         1.59873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81112319     iterations=    15 aa     -2.10892         1.98640        0.819665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93159603     iterations=    10 aa     -2.22390        0.337918       -0.465895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98096950     iterations=     8 aa    -0.586027         1.71217         1.00491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41439143     iterations=    24 aa      1.27727        0.386416         2.38908    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38604639     iterations=    14 aa    -0.507298         2.25429       -0.449118    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71544401     iterations=    15 aa     -1.77714        -1.46429       -0.583032E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38604639     iterations=    13 aa      1.53223         2.15167        -1.17542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82767825     iterations=    16 aa     0.372960        -1.85376        0.152838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98096950     iterations=    20 aa     -1.15368         1.55704         1.42435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04351224     iterations=    24 aa     0.758815        -1.45183        -2.17761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41439143     iterations=    16 aa     0.517226       -0.851269        0.387973E-01
guidesymopt> BEST orientation guidesym value     -20.71544401     for aa     -1.982359128        -1.188252221       -0.2109535720     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2759826     RMS=    0.5634639052E-02
guidesymcheck> mean and sd:         0.4812495385        0.4529708844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.5116030386        2.5116030386       -3.6003778796
guidesymcheck> mean and sd:         0.4413507503        0.3724092713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0364817860        2.2339509862       -3.6803702484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10826 E=    -119.559729391350     steps=   90 RMS= 0.73911E-02 Markov E=    -120.275982611644     t=      661.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10827 E=    -118.584087442771     steps=  201 RMS= 0.72516E-02 Markov E=    -120.275982611644     t=      661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10828 E=    -119.705361034933     steps=   80 RMS= 0.73148E-02 Markov E=    -120.275982611644     t=      661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10829 E=    -119.877078972449     steps=   95 RMS= 0.75713E-02 Markov E=    -120.275982611644     t=      661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10830 E=    -120.301567185204     steps=   70 RMS= 0.65959E-02 Markov E=    -120.275982611644     t=      661.8
guidesymopt> initial guidesym value for identity orientation=    -19.66990373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76215212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90304535     iterations=    11 aa    -0.569232        -1.20143        -1.28285    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76215212     iterations=     8 aa     -2.16525         1.84219        -1.43269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41517872     iterations=    12 aa      1.02800        0.531285         2.09809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62864156     iterations=    13 aa      2.23893         1.11978         1.30400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38017611     iterations=     7 aa      2.36516       -0.480879        -1.02089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62864156     iterations=    18 aa    -0.322613        0.994793       -0.884309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94326740     iterations=    12 aa     -1.59108       -0.850169        -2.14949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99206434     iterations=     8 aa      1.17290        -1.23737         1.76103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05519008     iterations=    15 aa      1.19429       -0.705181        -1.75628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99206434     iterations=    14 aa     0.875138         1.48320       -0.274286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09785676     iterations=     9 aa     -2.42900        -1.05498        0.569396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38017611     iterations=    10 aa     -1.07984        0.220478        -1.77569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62864156     iterations=    14 aa     0.538302        -2.13688       -0.637434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13688026     iterations=    11 aa      1.44943         1.07311        0.751617E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41517872     iterations=    11 aa     0.930101       -0.237119        0.784407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08512437     iterations=     7 aa    -0.497895E-01    -1.03665        -2.89142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17322011     iterations=    12 aa    -0.887800        0.298105        -1.77703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14926936     iterations=     8 aa     -1.36973        0.483873        -1.95352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86936379     iterations=     5 aa    -0.118683         2.88776        0.558485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08518037     iterations=     7 aa     0.583584        -1.01491         1.79872    
guidesymopt> BEST orientation guidesym value     -20.76215212     for aa     -2.165247935         1.842193183        -1.432693245     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3015672     RMS=    0.6595855000E-02
guidesymcheck> mean and sd:         0.4256111802        0.2862686635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4290872720        0.2796312064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10831 E=    -120.302271876424     steps=   57 RMS= 0.60549E-02 Markov E=    -120.301567185204     t=      661.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10832 E=    -120.021500219750     steps=  135 RMS= 0.79039E-02 Markov E=    -120.302271876424     t=      662.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10833 E=    -119.551079673296     steps=   76 RMS= 0.60413E-02 Markov E=    -120.302271876424     t=      662.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10834 E=    -119.420763827660     steps=   61 RMS= 0.59220E-02 Markov E=    -120.302271876424     t=      662.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10835 E=    -120.758708275706     steps=   90 RMS= 0.74732E-02 Markov E=    -120.302271876424     t=      662.1
guidesymopt> initial guidesym value for identity orientation=    -19.48600883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25294038    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31278176     iterations=    12 aa    -0.661668        0.866350       -0.373201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25294038     iterations=    12 aa     0.667275         1.14383         2.93962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99062086     iterations=    17 aa     0.252964E-01     1.51509         1.87368    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40242464     iterations=     6 aa     -1.03547        0.692228        -2.41110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08721529     iterations=     8 aa     0.915803         1.74414        0.708978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32199293     iterations=    17 aa      1.89275       -0.915407        0.482260    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40242464     iterations=    20 aa    -0.713918       -0.596761       -0.843129E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01212540     iterations=    13 aa     0.123376        0.970265         2.69580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90455255     iterations=     7 aa    -0.233231        -1.50835       -0.858866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96126616     iterations=     7 aa      1.35010       -0.247631       -0.444511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80180711     iterations=    14 aa     -1.35565         1.02629         1.08707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74214717     iterations=     9 aa      1.40144        -1.68048         1.85311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26237173     iterations=    18 aa     0.170324        -1.08955       -0.673135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01212540     iterations=     7 aa    -0.818879        -2.64901        0.945164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68967294     iterations=     8 aa     -2.46560         1.20709       -0.171964E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08721529     iterations=     6 aa      1.11587         1.58902        0.539953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31278176     iterations=    12 aa     -1.14884        0.892595E-01     1.13435    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72411369     iterations=    13 aa    -0.743961        0.988565         2.43735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26237173     iterations=    13 aa     -1.52593         1.41654        0.360436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98826110     iterations=    13 aa    -0.270102         2.32938         2.15105    
guidesymopt> BEST orientation guidesym value     -20.72411369     for aa    -0.7439609020        0.9885647852         2.437350577     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7587083     RMS=    0.7473192948E-02
guidesymcheck> mean and sd:         0.4143551353        0.3407960997 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4166108327        0.3488950580 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6068338770        1.8097452729       -3.0875118826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10836 E=    -118.744165350434     steps=   93 RMS= 0.65863E-02 Markov E=    -120.758708275706     t=      662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10837 E=    -119.464579396949     steps=   88 RMS= 0.76984E-02 Markov E=    -120.758708275706     t=      662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10838 E=    -119.318423910349     steps=   72 RMS= 0.73275E-02 Markov E=    -120.758708275706     t=      662.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10839 E=    -120.501451202667     steps=  107 RMS= 0.54210E-02 Markov E=    -120.758708275706     t=      662.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10840 E=    -119.544790479617     steps=   71 RMS= 0.70692E-02 Markov E=    -120.758708275706     t=      662.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10841 E=    -120.757678953673     steps=   59 RMS= 0.76162E-02 Markov E=    -120.758708275706     t=      662.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10842 E=    -119.881197383952     steps=  141 RMS= 0.69029E-02 Markov E=    -120.757678953673     t=      662.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10843 E=    -120.759207305352     steps=   87 RMS= 0.70870E-02 Markov E=    -120.757678953673     t=      662.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10844 E=    -120.046963369792     steps=  136 RMS= 0.58319E-02 Markov E=    -120.759207305352     t=      662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10845 E=    -118.883636832016     steps=   92 RMS= 0.79478E-02 Markov E=    -120.759207305352     t=      662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10846 E=    -120.866848418590     steps=   60 RMS= 0.66700E-02 Markov E=    -120.759207305352     t=      662.7
guidesymopt> initial guidesym value for identity orientation=    -19.51883854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25834275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23906415     iterations=    12 aa     0.638166        -1.11355         2.43007    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60281091     iterations=    15 aa     0.355409        0.940950        0.640603    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11088532     iterations=    17 aa    -0.567078       -0.840707       -0.575216E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23906415     iterations=    14 aa      1.80675        -2.18479        -1.45882    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60281091     iterations=    16 aa      1.10397        0.198583E-01    -1.53168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30527853     iterations=    20 aa    -0.417522         2.28619       -0.711803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25834275     iterations=    11 aa      1.67234         2.37028        -1.31976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77195822     iterations=     7 aa     -2.01102       -0.831650        -2.33775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81365901     iterations=    16 aa     -1.32425         1.09747        -1.12774    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60281091     iterations=    14 aa    -0.916456E-01     1.08664         1.44734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16923246     iterations=    16 aa      1.01575         1.26622        -2.62013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72989722     iterations=     8 aa    -0.725405        0.602278        -1.71246    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60281091     iterations=    12 aa      1.11855        -1.01420        -2.80663    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60281091     iterations=    17 aa     -1.12396        0.972124         2.76321    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60281091     iterations=    15 aa     0.776964E-01    -2.28192        0.832283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93567215     iterations=     8 aa    -0.253191         1.16167        0.831098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28432567     iterations=    17 aa      1.99428         2.14241        -1.08264    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68400223     iterations=    10 aa      1.27074         1.85373        0.958451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19258538     iterations=    10 aa      1.84800        -1.61700        -1.52095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69644087     iterations=    18 aa    -0.526476         1.48622        0.502976    
guidesymopt> BEST orientation guidesym value     -20.60281091     for aa     -1.123956589        0.9721236102         2.763205928     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8668484     RMS=    0.6670043063E-02
guidesymcheck> mean and sd:         0.4395138290        0.3886435265 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.8839076551        1.8839076551       -2.5268657878
      59        2.0638158479        2.0638158479       -2.0394276392
guidesymcheck> suggest replacing atom       59 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10847 E=     -120.8664266643 steps=   38 RMS= 0.73689E-02                               t=      662.8
guidesymcheck> suggest replacing atom       48 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10848 E=     -120.1218973583 steps=   65 RMS= 0.76882E-02                               t=      662.8
guidesymcheck> mean and sd:         0.4277656927        0.3392797093 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4856931585        2.4939390085       -3.4991329117
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10849 E=    -120.111438866404     steps=   95 RMS= 0.46071E-02 Markov E=    -120.866848418590     t=      662.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10850 E=    -119.610610930046     steps=   78 RMS= 0.46738E-02 Markov E=    -120.866848418590     t=      662.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10851 E=    -119.459790562380     steps=   75 RMS= 0.78228E-02 Markov E=    -120.866848418590     t=      662.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10852 E=    -120.618269930893     steps=   72 RMS= 0.53883E-02 Markov E=    -120.866848418590     t=      663.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10853 E=    -120.090530177580     steps=  144 RMS= 0.62255E-02 Markov E=    -120.866848418590     t=      663.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10854 E=    -119.277420941712     steps=   96 RMS= 0.66828E-02 Markov E=    -120.866848418590     t=      663.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10855 E=    -119.577799387032     steps=  123 RMS= 0.78870E-02 Markov E=    -120.866848418590     t=      663.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10856 E=    -120.646993006624     steps=   61 RMS= 0.64093E-02 Markov E=    -120.866848418590     t=      663.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10857 E=    -120.866791861457     steps=   76 RMS= 0.55906E-02 Markov E=    -120.866848418590     t=      663.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10858 E=    -120.212962590249     steps=  111 RMS= 0.59159E-02 Markov E=    -120.866791861457     t=      663.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10859 E=    -120.236951287805     steps=  102 RMS= 0.52275E-02 Markov E=    -120.866791861457     t=      663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10860 E=    -120.027933399192     steps=   73 RMS= 0.74662E-02 Markov E=    -120.866791861457     t=      663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10861 E=    -120.624676649272     steps=   70 RMS= 0.63679E-02 Markov E=    -120.866791861457     t=      663.5
guidesymopt> initial guidesym value for identity orientation=    -19.73550750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.80345343    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55088239     iterations=    11 aa     -2.33583        0.234729        0.412328    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69736838     iterations=    14 aa     -2.36098        0.655404        -1.21880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55088239     iterations=    17 aa     0.818671       -0.191997        0.526252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53965791     iterations=     9 aa    -0.106276        -1.19410         1.48961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97041901     iterations=    12 aa     0.633266E-02    0.128398        0.280334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55088239     iterations=    18 aa      2.83654         1.70676        -1.26715    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69736838     iterations=    12 aa     -1.11781        -1.83052        0.180755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55088239     iterations=    11 aa    -0.952042         2.20824       -0.644854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53965791     iterations=    11 aa     -1.15516        0.398479E-01    -1.22174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36490953     iterations=    17 aa     0.879328E-01     1.36142        -1.42704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36490953     iterations=    25 aa    -0.520762E-02     1.34170        -1.31255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88400575     iterations=    16 aa      1.43118        0.964821        -1.46088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97486792     iterations=     9 aa     0.100895         1.69247         1.99458    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69736838     iterations=     8 aa     -2.31957        0.196552E-01   -0.976458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53965791     iterations=    16 aa     0.640162         2.05924        0.749181    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69736838     iterations=     7 aa     0.447452        -2.28464        0.995729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11325800     iterations=     9 aa      2.19860         1.38253        -1.70610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89665908     iterations=     7 aa      2.21650       -0.997019        0.237909    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53965791     iterations=    13 aa     -1.07651       -0.249384       -0.755332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83012606     iterations=    11 aa    -0.517803         1.58846         1.37746    
guidesymopt> BEST orientation guidesym value     -20.69736838     for aa     0.4474523968        -2.284640585        0.9957286590     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6246766     RMS=    0.6367888401E-02
guidesymcheck> mean and sd:         0.4254369030        0.3055085277 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4741557481        0.5457411226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        3.9174781851        4.8318310493       -3.2848271771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10862 E=    -119.789535077969     steps=  167 RMS= 0.72499E-02 Markov E=    -120.624676649272     t=      663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10863 E=    -118.992791130530     steps=  101 RMS= 0.65386E-02 Markov E=    -120.624676649272     t=      663.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10864 E=    -119.830505345312     steps=  132 RMS= 0.55627E-02 Markov E=    -120.624676649272     t=      663.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10865 E=    -121.138049560393     steps=  182 RMS= 0.62176E-02 Markov E=    -120.624676649272     t=      663.8
guidesymopt> initial guidesym value for identity orientation=    -19.77018408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67341510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05206819     iterations=    15 aa    -0.623668        -1.19659       -0.973943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42526228     iterations=    11 aa      2.13177        0.314119       -0.596880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83449407     iterations=    13 aa    -0.468580         2.87957        -1.33992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31660858     iterations=     7 aa     -2.51573        0.918291E-01    0.594060    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67341510     iterations=    17 aa    -0.128659        -2.19690        0.666609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31660858     iterations=     9 aa    -0.511687       -0.861266        -2.62197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35856878     iterations=     9 aa     0.942571       -0.626638        -2.84693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11961615     iterations=     8 aa     -1.13915         2.34044         1.13993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96939122     iterations=     9 aa     0.803540        -1.75284        -1.73842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11757103     iterations=     7 aa    -0.726490        0.728149        -2.49175    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67341510     iterations=    11 aa      1.22929       -0.266886        -2.06118    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67341510     iterations=    11 aa    -0.487056        -2.10663        0.475754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71638950     iterations=    11 aa     0.538514        -1.38582         1.14694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71247585     iterations=    20 aa      1.48275        0.310315E-01     1.30659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06841501     iterations=    10 aa     0.132087        0.176707        -3.11280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32382640     iterations=     9 aa     -1.52167         1.86699       -0.329050    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67341510     iterations=    10 aa     -1.66277        -1.34646       -0.303366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31660858     iterations=    12 aa     0.533835       -0.482092       -0.373006E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32382640     iterations=     9 aa     -2.23730        -1.40327        0.937070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42526228     iterations=     8 aa      2.03388        0.616758       -0.423908    
guidesymopt> BEST orientation guidesym value     -20.67341510     for aa    -0.1286589568        -2.196895018        0.6666086440     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1380496     RMS=    0.6217646031E-02
guidesymcheck> mean and sd:         0.4578334990        0.3557359971 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4728461807        0.4315913465 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.5461420622        3.5738099059       -3.1680970323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10866 E=    -120.198280244460     steps=  115 RMS= 0.67573E-02 Markov E=    -121.138049560393     t=      663.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10867 E=    -119.164461195893     steps=  122 RMS= 0.77664E-02 Markov E=    -121.138049560393     t=      664.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10868 E=    -120.392231329936     steps=   74 RMS= 0.50342E-02 Markov E=    -121.138049560393     t=      664.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10869 E=    -121.137851854675     steps=  116 RMS= 0.79805E-02 Markov E=    -121.138049560393     t=      664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10870 E=    -119.905236429317     steps=   76 RMS= 0.78145E-02 Markov E=    -121.137851854675     t=      664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10871 E=    -121.125053677169     steps=  109 RMS= 0.65386E-02 Markov E=    -121.137851854675     t=      664.2
guidesymopt> initial guidesym value for identity orientation=    -19.79790269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75071969    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75071969     iterations=    10 aa     0.303185        0.991836        0.583836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32078138     iterations=     8 aa     0.511386       -0.576302       -0.606271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75071969     iterations=    10 aa      1.16767        0.347382E-01    -1.66488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02659959     iterations=    10 aa      2.01590        -1.02475        0.280293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97011459     iterations=    19 aa    -0.248034         1.79810        -1.91777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86805857     iterations=    10 aa     -1.73934         1.53216        -1.21044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30789241     iterations=     7 aa     0.547475       -0.714469       -0.316598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30789241     iterations=    12 aa     0.867068         1.16296         3.00121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14667673     iterations=     5 aa     0.187090       -0.296194E-01    -2.61558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16422793     iterations=     9 aa     0.699259         1.84705       -0.854332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12740734     iterations=     9 aa     -2.24812        0.255441         2.09650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17583460     iterations=    12 aa     -1.34702       -0.470941         1.93112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17583460     iterations=    18 aa    -0.340651         1.17173       -0.883947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66521573     iterations=     7 aa    -0.891793        -1.52227        -2.13621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10451958     iterations=    14 aa     -1.75228       -0.426905        -2.22090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97011459     iterations=    10 aa     0.706478        -1.78451        -1.43439    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75071969     iterations=    23 aa      1.42150        -2.03936         1.30981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32078138     iterations=    13 aa     -2.45404       -0.292460        0.591637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30789241     iterations=    10 aa      1.01465        0.567176         2.30040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03685262     iterations=    20 aa      1.54582         1.09626        0.681494    
guidesymopt> BEST orientation guidesym value     -20.75071969     for aa      1.167666747        0.3473820971E-01    -1.664879108     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1250537     RMS=    0.6538607490E-02
guidesymcheck> mean and sd:         0.4462419071        0.4004412721 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6494418053        1.6494418053       -2.8140546405
      53        1.9721811429        1.9721811429       -3.2155227761
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10872 E=     -121.1379914057 steps=   52 RMS= 0.74557E-02                               t=      664.3
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10873 E=     -121.1384806046 steps=   46 RMS= 0.56446E-02                               t=      664.3
guidesymcheck> mean and sd:         0.4389146748        0.3447412077 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -121.1250537     to     -121.1379914    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10874 E=    -119.199069720580     steps=  102 RMS= 0.65194E-02 Markov E=    -121.137991405748     t=      664.4
guidesymopt> initial guidesym value for identity orientation=    -19.80212724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74159180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13404653     iterations=    16 aa    -0.155103        0.107353         2.72194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82875366     iterations=    10 aa      3.08053       -0.313136       -0.292794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42804897     iterations=    11 aa      1.20918         2.31790        -1.21728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74159180     iterations=    10 aa     -1.07801        0.965767         2.56998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82875366     iterations=    10 aa      1.13835         2.72350       -0.365367E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74159180     iterations=    12 aa     0.925163E-01     1.06288        0.969449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75717521     iterations=     6 aa     0.708723         2.10680        -1.62001    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74159180     iterations=    14 aa     -1.33027        -1.65291       -0.679474E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83612256     iterations=    12 aa    -0.143860        0.841834        -2.95399    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74159180     iterations=     8 aa     -1.81022        -1.16680       -0.444734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02714686     iterations=    32 aa    -0.102127         2.41066         1.82063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42804897     iterations=    23 aa     -2.39992       -0.642424         1.04374    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13404653     iterations=    17 aa     0.194723       -0.756729E-01    -3.07918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04615271     iterations=     8 aa      2.35608       -0.423965        -2.28770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10510759     iterations=    14 aa    -0.731064         2.39831        0.987901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93569893     iterations=     9 aa     0.435696        -1.17876        -2.61258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08262998     iterations=    11 aa      1.06483         2.21410        0.531829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42804897     iterations=    12 aa      1.04324        0.546874         2.30361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75717521     iterations=    13 aa      1.26942       -0.407425        0.575515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31323531     iterations=    13 aa     -2.44875       -0.352101        0.640153    
guidesymopt> BEST orientation guidesym value     -20.74159180     for aa    -0.2178010263         1.111576304         1.471082557     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1379914     RMS=    0.6519447802E-02
guidesymcheck> mean and sd:         0.4507322541        0.4045763788 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.7530518765        1.7530518765       -2.8576479687
      53        1.9190017775        1.9190017775       -3.1873493996
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10875 E=     -121.1384635614 steps=   53 RMS= 0.53055E-02                               t=      664.5
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10876 E=     -121.1381392014 steps=   38 RMS= 0.56792E-02                               t=      664.5
guidesymcheck> mean and sd:         0.4529814523        0.3647669847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10877 E=    -119.905364790102     steps=   65 RMS= 0.74516E-02 Markov E=    -121.137991405748     t=      664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10878 E=    -120.711801926923     steps=  214 RMS= 0.55093E-02 Markov E=    -121.137991405748     t=      664.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10879 E=    -120.577176489320     steps=   85 RMS= 0.72332E-02 Markov E=    -121.137991405748     t=      664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10880 E=    -121.137345537114     steps=   82 RMS= 0.74009E-02 Markov E=    -121.137991405748     t=      664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10881 E=    -120.499910291589     steps=   88 RMS= 0.69849E-02 Markov E=    -121.137345537114     t=      664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10882 E=    -121.137785236277     steps=   64 RMS= 0.78478E-02 Markov E=    -121.137345537114     t=      664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10883 E=    -120.339622148938     steps=   80 RMS= 0.62592E-02 Markov E=    -121.137785236277     t=      664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10884 E=    -119.560740903724     steps=   94 RMS= 0.75399E-02 Markov E=    -121.137785236277     t=      664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10885 E=    -121.132250199110     steps=   50 RMS= 0.75159E-02 Markov E=    -121.137785236277     t=      664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10886 E=    -121.132321799912     steps=   51 RMS= 0.72021E-02 Markov E=    -121.137785236277     t=      665.0
guidesymopt> initial guidesym value for identity orientation=    -19.79961128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71435501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43881669     iterations=    16 aa      1.89180         2.02534        -1.37728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86806053     iterations=     7 aa    -0.144935       -0.718263         2.35862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11890928     iterations=    12 aa     -2.06332        0.178968         1.35626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43881669     iterations=    10 aa      1.00687        0.974882         2.81628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10200216     iterations=     8 aa     -1.22132        -1.30487         2.68422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39833400     iterations=     8 aa    -0.846865         1.08413         2.83754    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27042935     iterations=    31 aa      1.12391         1.75101        0.351206    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71435501     iterations=    17 aa     -2.04956       -0.802402       -0.643140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23940463     iterations=    11 aa     -2.38296       -0.882418         1.47208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86806053     iterations=     9 aa      2.11533         1.53795        0.350540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10200216     iterations=    10 aa    -0.612971         1.01133       -0.394313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43881669     iterations=    16 aa     -2.19819        0.612440        0.576149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39833400     iterations=    10 aa     -1.86261        -1.24390       -0.735114E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95526503     iterations=    19 aa      1.69260        0.254770        0.540321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06429320     iterations=     8 aa    -0.818171        0.375403        0.558450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98073844     iterations=     7 aa      1.15516        -1.42573        -2.17267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43881669     iterations=     8 aa      1.07518        0.331988         2.01862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39833400     iterations=    12 aa      2.45048        -1.83206         1.42869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20099670     iterations=     9 aa     -1.10741         1.55253        0.413872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43881669     iterations=    10 aa     -1.29831         1.80404       -0.157787    
guidesymopt> BEST orientation guidesym value     -20.71435501     for aa     -1.841889722        -1.132989351       -0.4413622079     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1323218     RMS=    0.7202078694E-02
guidesymcheck> mean and sd:         0.4957757591        0.4201366365 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4719394646        0.4264951800 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8277056485        3.3456399061       -2.8834314538
      53        1.9433966405        2.9836946570       -3.1677308547
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10887 E=     -121.1313470754 steps=   40 RMS= 0.73562E-02                               t=      665.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10888 E=     -121.1381352158 steps=   40 RMS= 0.66680E-02                               t=      665.1
guidesymcheck> new minimum improves the energy from     -121.1323218     to     -121.1381352    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10889 E=    -119.771450341671     steps=  133 RMS= 0.69737E-02 Markov E=    -121.138135215756     t=      665.1
guidesymopt> initial guidesym value for identity orientation=    -19.80209107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70718271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24707288     iterations=    21 aa      1.35581        0.494682         2.40002    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76104495     iterations=    11 aa     0.581478         2.52124         1.56377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39771268     iterations=    13 aa      2.10560        -2.06107         1.40261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39771268     iterations=    12 aa    -0.761460        -2.19246        0.612653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76104495     iterations=     7 aa     -1.03173        0.391618       -0.449028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79374735     iterations=     9 aa    -0.786050        0.143221        -2.73435    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70718271     iterations=    16 aa    -0.634658         1.09187         2.08940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85837832     iterations=    10 aa      2.47969       -0.835503       -0.347826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00975589     iterations=    11 aa     -1.27697         1.25638         1.27160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22709395     iterations=    13 aa    -0.418018        -1.27185        -1.08371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41231007     iterations=    23 aa     -2.36489        0.101497E-01    0.836841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05638972     iterations=     8 aa     -1.09449        -2.38791        -1.18790    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89777436     iterations=    11 aa    -0.181200       -0.111150        -1.45338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79374735     iterations=    12 aa    -0.397524       -0.421165       -0.824653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76104495     iterations=     8 aa    -0.764229        -1.05468         1.86398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97020797     iterations=    12 aa     0.885064        -1.63454        -1.25942    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87715107     iterations=    11 aa     -1.30674       -0.919874        0.952648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25922024     iterations=    31 aa      2.21083       -0.416895        -1.07208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06815134     iterations=    11 aa     -1.33418       -0.174728         1.63105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93573438     iterations=     9 aa     0.566977        0.773364         1.32381    
guidesymopt> BEST orientation guidesym value     -20.70718271     for aa    -0.6346578674         1.091865883         2.089402363     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1381352     RMS=    0.6973690172E-02
guidesymcheck> mean and sd:         0.4670103874        0.4211265149 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.8627743680        1.8627743680       -3.1772667670
      48        1.9278631076        1.9278631076       -2.8701171432
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10890 E=     -121.1386715042 steps=   38 RMS= 0.45099E-02                               t=      665.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10891 E=     -121.1385435367 steps=   42 RMS= 0.48986E-02                               t=      665.2
guidesymcheck> mean and sd:         0.4931423673        0.4156150571 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10892 E=    -121.138264295523     steps=   53 RMS= 0.53151E-02 Markov E=    -121.138135215756     t=      665.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10893 E=    -119.707379374020     steps=  136 RMS= 0.78213E-02 Markov E=    -121.138264295523     t=      665.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10894 E=    -120.359597916133     steps=  111 RMS= 0.75812E-02 Markov E=    -121.138264295523     t=      665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10895 E=    -120.650724751072     steps=   72 RMS= 0.73532E-02 Markov E=    -121.138264295523     t=      665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10896 E=    -120.879115723078     steps=   58 RMS= 0.67888E-02 Markov E=    -121.138264295523     t=      665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10897 E=    -119.409687627771     steps=   88 RMS= 0.76586E-02 Markov E=    -121.138264295523     t=      665.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10898 E=    -121.138293672786     steps=   55 RMS= 0.58073E-02 Markov E=    -121.138264295523     t=      665.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10899 E=    -119.774239424913     steps=   94 RMS= 0.72991E-02 Markov E=    -121.138293672786     t=      665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10900 E=    -121.138261727371     steps=   61 RMS= 0.73628E-02 Markov E=    -121.138293672786     t=      665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10901 E=    -120.249895006030     steps=   78 RMS= 0.63453E-02 Markov E=    -121.138261727371     t=      665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10902 E=    -121.138202666871     steps=   64 RMS= 0.69564E-02 Markov E=    -121.138261727371     t=      665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10903 E=    -120.837760274262     steps=   98 RMS= 0.39688E-02 Markov E=    -121.138202666871     t=      665.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10904 E=    -120.592417071315     steps=   71 RMS= 0.53721E-02 Markov E=    -121.138202666871     t=      665.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10905 E=    -120.162092386262     steps=   86 RMS= 0.72353E-02 Markov E=    -121.138202666871     t=      665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10906 E=    -120.392188740695     steps=   79 RMS= 0.44732E-02 Markov E=    -121.138202666871     t=      665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10907 E=    -119.299414924043     steps=   64 RMS= 0.62469E-02 Markov E=    -121.138202666871     t=      665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10908 E=    -119.379683646199     steps=  128 RMS= 0.61916E-02 Markov E=    -121.138202666871     t=      666.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10909 E=    -119.851715863283     steps=  103 RMS= 0.74151E-02 Markov E=    -121.138202666871     t=      666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10910 E=    -121.137637892338     steps=   59 RMS= 0.66882E-02 Markov E=    -121.138202666871     t=      666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10911 E=    -118.933600557853     steps=  168 RMS= 0.76236E-02 Markov E=    -121.137637892338     t=      666.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10912 E=    -120.425140224542     steps=   94 RMS= 0.50944E-02 Markov E=    -121.137637892338     t=      666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10913 E=    -118.980797862587     steps=  100 RMS= 0.70067E-02 Markov E=    -121.137637892338     t=      666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10914 E=    -119.891792193136     steps=  123 RMS= 0.74076E-02 Markov E=    -121.137637892338     t=      666.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10915 E=    -121.138586830786     steps=   63 RMS= 0.57811E-02 Markov E=    -121.137637892338     t=      666.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10916 E=    -120.187628440314     steps=  158 RMS= 0.72827E-02 Markov E=    -121.138586830786     t=      666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10917 E=    -120.539455265111     steps=   57 RMS= 0.69604E-02 Markov E=    -121.138586830786     t=      666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10918 E=    -120.500238422930     steps=  107 RMS= 0.76743E-02 Markov E=    -121.138586830786     t=      666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10919 E=    -120.476171286718     steps=   82 RMS= 0.75510E-02 Markov E=    -121.138586830786     t=      666.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10920 E=    -119.746619109036     steps=   89 RMS= 0.51115E-02 Markov E=    -121.138586830786     t=      666.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10921 E=    -119.776721156602     steps=  107 RMS= 0.75256E-02 Markov E=    -121.138586830786     t=      666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10922 E=    -119.331774630857     steps=  110 RMS= 0.68122E-02 Markov E=    -121.138586830786     t=      666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10923 E=    -121.138336950840     steps=   66 RMS= 0.50246E-02 Markov E=    -121.138586830786     t=      666.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10924 E=    -119.952030844785     steps=  155 RMS= 0.78406E-02 Markov E=    -121.138336950840     t=      667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10925 E=    -119.961376073257     steps=   59 RMS= 0.44093E-02 Markov E=    -121.138336950840     t=      667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10926 E=    -119.884934916501     steps=   79 RMS= 0.79739E-02 Markov E=    -121.138336950840     t=      667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10927 E=    -121.138459120068     steps=   78 RMS= 0.52476E-02 Markov E=    -121.138336950840     t=      667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10928 E=    -120.372362671166     steps=   87 RMS= 0.65426E-02 Markov E=    -121.138459120068     t=      667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10929 E=    -119.989562434654     steps=  124 RMS= 0.57922E-02 Markov E=    -121.138459120068     t=      667.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10930 E=    -119.458091103713     steps=   75 RMS= 0.79247E-02 Markov E=    -121.138459120068     t=      667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10931 E=    -120.334489846390     steps=  114 RMS= 0.71309E-02 Markov E=    -121.138459120068     t=      667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10932 E=    -119.806659386069     steps=  122 RMS= 0.77454E-02 Markov E=    -121.138459120068     t=      667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10933 E=    -119.243802607555     steps=   90 RMS= 0.77562E-02 Markov E=    -121.138459120068     t=      667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10934 E=    -118.309424088882     steps=   95 RMS= 0.73127E-02 Markov E=    -121.138459120068     t=      667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10935 E=    -120.705144950070     steps=  119 RMS= 0.77875E-02 Markov E=    -121.138459120068     t=      667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10936 E=    -119.646588714478     steps=  102 RMS= 0.78009E-02 Markov E=    -121.138459120068     t=      667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10937 E=    -121.133805570138     steps=   57 RMS= 0.74230E-02 Markov E=    -121.138459120068     t=      667.7
guidesymopt> initial guidesym value for identity orientation=    -19.81739336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71621597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95538475     iterations=    10 aa     -1.91778         1.50595       -0.883132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99219202     iterations=    10 aa    -0.417727       -0.641459        0.866269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13960175     iterations=     8 aa     -2.14982        0.305822         1.41332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41960817     iterations=    17 aa     -2.39808       -0.276349        0.965106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15432095     iterations=    19 aa    -0.564132        -1.37817        -1.45526    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27512933     iterations=    17 aa     -2.00527        0.794934        0.761435    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71621597     iterations=    15 aa      1.21943        -2.12902         1.24747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41960817     iterations=    12 aa     0.849941       -0.413891        0.667915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58271648     iterations=     8 aa    -0.716371       -0.667967        -1.03312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41960817     iterations=    18 aa     -2.12670        0.775856        0.505768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97037563     iterations=    13 aa     0.220120        -2.06426        -1.74363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04731647     iterations=     7 aa     0.760738        0.307460         1.64326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97037563     iterations=     6 aa     -1.07805         1.06760       -0.907087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82394549     iterations=     7 aa    -0.133252        0.550161         2.46495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82394549     iterations=     6 aa     -2.38775        -1.28587       -0.339489E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71621597     iterations=    17 aa     -2.19180       -0.491389       -0.811537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97133074     iterations=     8 aa      2.48855        0.361795         1.19568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83399898     iterations=     9 aa    -0.176906         1.94143        -1.07422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26283445     iterations=    10 aa     -1.67178         2.04552         1.63157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04731647     iterations=    15 aa     0.757532        0.335899         1.70580    
guidesymopt> BEST orientation guidesym value     -20.71621597     for aa      1.219434656        -2.129024568         1.247474643     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1338056     RMS=    0.7423016003E-02
guidesymcheck> mean and sd:         0.4937305056        0.4187935021 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4687225667        0.4238353950 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8716100701        3.4275417433       -2.8731711273
      53        1.9137181419        2.9200435112       -3.1729349856
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10938 E=     -121.1384389357 steps=   45 RMS= 0.68354E-02                               t=      667.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10939 E=     -121.1383227335 steps=   38 RMS= 0.67622E-02                               t=      667.7
guidesymcheck> new minimum improves the energy from     -121.1338056     to     -121.1384389    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10940 E=    -121.132988957699     steps=   51 RMS= 0.59098E-02 Markov E=    -121.138438935656     t=      667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10941 E=    -120.672900136675     steps=   58 RMS= 0.60646E-02 Markov E=    -121.132988957699     t=      667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10942 E=    -121.130838439734     steps=   53 RMS= 0.67747E-02 Markov E=    -121.132988957699     t=      667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10943 E=    -121.133137151979     steps=  101 RMS= 0.77204E-02 Markov E=    -121.130838439734     t=      667.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10944 E=    -121.138356352606     steps=   54 RMS= 0.61483E-02 Markov E=    -121.133137151979     t=      667.9
guidesymopt> initial guidesym value for identity orientation=    -19.81526161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70558964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74826008     iterations=    10 aa    -0.278263        -1.39235        0.179314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94831044     iterations=    14 aa      2.46486        0.245056       -0.508372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15170566     iterations=     8 aa     -1.58804        0.995975        0.729194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15170566     iterations=    12 aa    -0.631641         1.70294       -0.193110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73066188     iterations=    11 aa     0.202606        0.721509        -2.36926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85635414     iterations=     9 aa     0.960681         1.64425         1.56709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96264895     iterations=    13 aa    -0.782350         1.39250        -1.33576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98567535     iterations=     8 aa     -2.46531       -0.125816E-01    0.434677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68404030     iterations=     9 aa      2.69881        0.576088       -0.661655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88389689     iterations=    11 aa     -1.77924        0.251975       -0.426273    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70558964     iterations=    13 aa      2.97576       -0.852782         1.60660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73066188     iterations=    10 aa     0.255802        0.728061        -2.49052    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70558964     iterations=    10 aa      1.27370        -2.11240         1.26825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97683714     iterations=     8 aa     0.787676E-01    0.929554E-01   -0.808100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95603328     iterations=    11 aa     0.763008       -0.660004        -1.72523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24279637     iterations=     6 aa      2.14357       -0.951862        -1.33061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55554209     iterations=     7 aa    -0.953902       -0.131794        -2.15847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25473133     iterations=    13 aa    -0.976288         1.37523         2.51261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73066188     iterations=    13 aa    -0.362793        -2.75555       -0.732012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99788695     iterations=     9 aa      2.04773       -0.317116        0.822714    
guidesymopt> BEST orientation guidesym value     -20.70558964     for aa      1.273695515        -2.112399987         1.268251162     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1383564     RMS=    0.6148304868E-02
guidesymcheck> mean and sd:         0.4953986476        0.4179514081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4692689532        0.4225914260 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.8847183097        2.8711465877       -3.1814172684
      48        1.8977003349        3.4580560720       -2.8629521252
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10945 E=     -121.1382332879 steps=   37 RMS= 0.55030E-02                               t=      668.0
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10946 E=     -121.1380911086 steps=   42 RMS= 0.60342E-02                               t=      668.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10947 E=    -120.957221656942     steps=   96 RMS= 0.72601E-02 Markov E=    -121.138356352606     t=      668.1
guidesymopt> initial guidesym value for identity orientation=    -19.73047122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32231425    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32231425     iterations=    11 aa     0.803143        0.275809       -0.699365    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19446118     iterations=    18 aa    -0.922043         1.86094       -0.100947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88633662     iterations=     8 aa      2.24187        0.302425         1.51738    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49166908     iterations=     9 aa     -1.15596        0.974382         2.69245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23393961     iterations=    15 aa    -0.930834         2.21041         1.38998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72620690     iterations=     9 aa     -1.03185         2.46037        0.514156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91405804     iterations=    11 aa     -1.01835        0.562403        0.556534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87572189     iterations=    11 aa     -1.42877        0.160455        0.144956    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49166908     iterations=    10 aa     -1.68702        -1.30396       -0.288189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88403951     iterations=    13 aa     -1.28082        0.602980         1.18324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88403951     iterations=     8 aa     0.448884         1.35725        -1.25733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23393961     iterations=    15 aa     0.350887         2.10395        0.798596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23393961     iterations=    11 aa      1.77712        -2.04290        -1.67337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18038682     iterations=    10 aa     0.656652         2.38178        -1.06153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28095089     iterations=    13 aa      1.25176        0.836476E-01    -1.07431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92809448     iterations=     9 aa      2.43182         1.25757         1.39234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32231425     iterations=    15 aa    -0.984135E-01    0.963577         1.81186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87572189     iterations=    11 aa      1.56034       -0.717380       -0.343384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77002080     iterations=     7 aa      2.20472         1.84824        0.341530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75355357     iterations=     6 aa    -0.839934       -0.645455        0.980240    
guidesymopt> BEST orientation guidesym value     -20.49166908     for aa     -1.155957718        0.9743822011         2.692447028     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9572217     RMS=    0.7260129164E-02
guidesymcheck> mean and sd:         0.5208156119        0.4535163404 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        2.0199076851        2.0199076851       -3.6909264257
      53        2.1838434666        2.1838434666       -2.9911645750
guidesymcheck> suggest replacing atom       53 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10948 E=     -120.3381200969 steps=   74 RMS= 0.74661E-02                               t=      668.1
guidesymcheck> suggest replacing atom       30 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10949 E=     -119.5548647819 steps=   62 RMS= 0.63222E-02                               t=      668.2
guidesymcheck> mean and sd:         0.5499463778        0.4676016337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.3224715391        2.3812628949       -3.4131544813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10950 E=    -119.210177943377     steps=  109 RMS= 0.68388E-02 Markov E=    -120.957221656942     t=      668.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10951 E=    -120.058621177773     steps=  158 RMS= 0.68464E-02 Markov E=    -120.957221656942     t=      668.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10952 E=    -119.829771360402     steps=  113 RMS= 0.66526E-02 Markov E=    -120.957221656942     t=      668.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10953 E=    -120.934296994760     steps=   74 RMS= 0.76534E-02 Markov E=    -120.957221656942     t=      668.4
guidesymopt> initial guidesym value for identity orientation=    -19.74251080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51032509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67225257     iterations=     9 aa     -1.21109       -0.593217       -0.946436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01316024     iterations=     6 aa     -2.22786        -1.95712       -0.595079E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73376372     iterations=    12 aa     0.773877        -1.59320       -0.726801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95970096     iterations=    17 aa      1.33311         1.11988        -2.68647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88444108     iterations=    10 aa    -0.332002       -0.759008E-01    0.647189    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01316024     iterations=    16 aa     -2.63111        -1.39425       -0.118790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99303292     iterations=    11 aa      1.67505        -1.50128        0.233566E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51032509     iterations=    11 aa     0.995667        -2.18761         1.20932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02307618     iterations=    17 aa      2.60016       -0.286719        -2.13700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02307618     iterations=     9 aa    -0.429330        -1.35001       -0.637743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88654684     iterations=    19 aa      1.47423         1.00964        0.895978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34643830     iterations=     8 aa     -2.29681         1.34498        -1.11739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26117944     iterations=     8 aa    -0.289725         2.09711       -0.470546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07170137     iterations=    12 aa    -0.956119E-01    -1.68082         2.18159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34643830     iterations=    17 aa     0.639496        -1.40376        -3.33865    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.51032509     iterations=    15 aa     -2.00308       -0.838307       -0.590924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97577666     iterations=     8 aa      1.67361        -2.55944        0.673451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89511512     iterations=    12 aa      1.42868         1.26029         1.33151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89511512     iterations=    14 aa     0.485234        -1.95424        -1.59304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88654684     iterations=     8 aa      1.70040        0.908414E-01    0.921290E-01
guidesymopt> BEST orientation guidesym value     -20.51032509     for aa     -2.003084885       -0.8383073318       -0.5909235125     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9342970     RMS=    0.7653350541E-02
guidesymcheck> mean and sd:         0.5457177733        0.4552830902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.2873298256        2.2873298256       -3.7293027261
guidesymcheck> mean and sd:         0.5177186486        0.4523071563 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        2.0228415560        2.0659786413       -3.6917604884
      53        2.1402801963        2.9302235924       -2.9761359564
guidesymcheck> suggest replacing atom       53 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10954 E=     -120.9366072630 steps=   98 RMS= 0.53199E-02                               t=      668.5
guidesymcheck> suggest replacing atom       30 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10955 E=     -119.5538791751 steps=   60 RMS= 0.75530E-02                               t=      668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10956 E=    -119.385924788710     steps=   82 RMS= 0.75051E-02 Markov E=    -120.934296994760     t=      668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10957 E=    -120.412009404574     steps=   93 RMS= 0.75604E-02 Markov E=    -120.934296994760     t=      668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10958 E=    -119.744336837582     steps=   56 RMS= 0.62133E-02 Markov E=    -120.934296994760     t=      668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10959 E=    -120.807284522898     steps=   93 RMS= 0.69020E-02 Markov E=    -120.934296994760     t=      668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10960 E=    -120.934114930669     steps=   94 RMS= 0.75096E-02 Markov E=    -120.934296994760     t=      668.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10961 E=    -120.957097160575     steps=   60 RMS= 0.65083E-02 Markov E=    -120.934114930669     t=      668.8
guidesymopt> initial guidesym value for identity orientation=    -19.79461152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62821682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98096031     iterations=     8 aa     0.146638        0.645409        0.303588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65210527     iterations=    15 aa      1.49713         1.47899       -0.819652    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99623672     iterations=    17 aa      1.90488         1.48590       -0.497377E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65210527     iterations=    18 aa     0.515171        -1.08186         1.02854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18440748     iterations=    10 aa     -1.95042        0.697093         1.19493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26847973     iterations=    17 aa    -0.997504       -0.472127       -0.584093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95352203     iterations=    10 aa     0.196444        0.386887         1.04082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90941581     iterations=     9 aa      2.74140        0.814274        0.194133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82628350     iterations=    13 aa     -1.40074        0.403469       -0.125944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88951082     iterations=     9 aa      2.67256         1.22775        0.681683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41550905     iterations=     8 aa      1.04953        0.712545         2.54116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99623672     iterations=    13 aa     0.558805E-02   -0.820393         1.63743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82628350     iterations=     9 aa      1.58606       -0.583772       -0.224250    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62821682     iterations=    19 aa     0.482048        0.897308        0.318832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98096031     iterations=    14 aa    -0.593206E-02    0.675652        0.750490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78836108     iterations=    19 aa      1.25794         2.24641       -0.168965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41550905     iterations=    12 aa     0.826909       -0.426752        0.612340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90941581     iterations=     9 aa      1.83495         2.33250        0.402345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26565392     iterations=    13 aa     0.988928        0.651307       -0.171946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41550905     iterations=    11 aa    -0.397701        -1.05175        -2.06241    
guidesymopt> BEST orientation guidesym value     -20.62821682     for aa      1.224645043       -0.4073948407        -2.186095692     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9570972     RMS=    0.6508325677E-02
guidesymcheck> mean and sd:         0.4803370489        0.3947330632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0227798867        2.0227798867       -2.9929414047
guidesymcheck> mean and sd:         0.4940579180        0.3893385445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10962 E=    -119.602999646399     steps=  113 RMS= 0.53575E-02 Markov E=    -120.957097160575     t=      668.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10963 E=    -120.305951820599     steps=  117 RMS= 0.58471E-02 Markov E=    -120.957097160575     t=      669.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10964 E=    -120.933986011189     steps=   72 RMS= 0.75871E-02 Markov E=    -120.957097160575     t=      669.1
guidesymopt> initial guidesym value for identity orientation=    -19.82777181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54246111    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91968048     iterations=     9 aa      1.16439         2.17561        0.327542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05133881     iterations=     7 aa     0.317052        0.337439        0.426608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99395356     iterations=    11 aa     0.120648         2.33044        -2.21152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44791665     iterations=    14 aa    -0.826182        0.852427         2.85826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99395356     iterations=     9 aa      1.44437       -0.555498       -0.587787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07858738     iterations=    19 aa     -1.28457        0.726822E-02     1.29712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90362079     iterations=    11 aa      1.70096        -1.02735        0.944623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07858738     iterations=    17 aa     -1.19056        0.297594        0.884370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38202641     iterations=    12 aa    -0.796225         2.25560         1.28424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97842809     iterations=    13 aa     -1.89332        -2.10728        -1.33218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90362079     iterations=     8 aa     -1.65948       -0.142016         2.19404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73100531     iterations=     6 aa    -0.588577        -1.77008        -1.54830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07858738     iterations=    19 aa     0.900670        -1.77377       -0.459612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94349429     iterations=     6 aa    -0.491009        0.349684        -1.63632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90362079     iterations=    10 aa    -0.746750         1.04776        0.503490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51660340     iterations=    13 aa    -0.478692        -1.03872        -2.19372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05133881     iterations=    12 aa     0.850789        -2.80652        0.654136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80084375     iterations=    17 aa     0.287782        -2.01639        -1.75946    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54246111     iterations=     9 aa      2.76146        -1.15942         1.59919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25845225     iterations=    21 aa    -0.495682         1.83078       -0.882916E-01
guidesymopt> BEST orientation guidesym value     -20.54246111     for aa     -2.365995639        0.8363996195        -1.316808068     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9339860     RMS=    0.7587083565E-02
guidesymcheck> mean and sd:         0.4898995591        0.3780275667 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5069442628        0.4186087025 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9746587888        3.0157860162       -2.9758434989
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10965 E=    -120.334698107758     steps=   74 RMS= 0.64731E-02 Markov E=    -120.933986011189     t=      669.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10966 E=    -119.892354039565     steps=   84 RMS= 0.72052E-02 Markov E=    -120.933986011189     t=      669.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10967 E=    -120.008853967112     steps=  100 RMS= 0.61344E-02 Markov E=    -120.933986011189     t=      669.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10968 E=    -120.295724764317     steps=  137 RMS= 0.79633E-02 Markov E=    -120.933986011189     t=      669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10969 E=    -119.891348142363     steps=   75 RMS= 0.64274E-02 Markov E=    -120.933986011189     t=      669.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10970 E=    -120.420148305531     steps=   80 RMS= 0.64578E-02 Markov E=    -120.933986011189     t=      669.4
guidesymopt> initial guidesym value for identity orientation=    -19.80479802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13595323    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48293210     iterations=     7 aa     0.930375       -0.616371        -2.65561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02704636     iterations=     8 aa     0.372590        0.560447        -2.67121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93074641     iterations=     6 aa      1.88089       -0.735012         1.19687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13595323     iterations=     9 aa     -2.01982       -0.180940       -0.779974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95103125     iterations=    13 aa     0.252393        0.412920        0.795333    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17019552     iterations=    22 aa    -0.176764         1.68871        0.145058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95103125     iterations=     9 aa     -2.71184       -0.195356       -0.338151    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54297410     iterations=    12 aa     0.130516         1.05599        0.938708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00240111     iterations=    14 aa     0.244518        0.604371        0.403653E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54297410     iterations=    13 aa      1.55414        -2.00161         1.36689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16958162     iterations=    22 aa     0.890788        -1.19398        0.972290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45433845     iterations=    11 aa     -1.19982        0.274687        -1.75157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07646726     iterations=    10 aa    -0.579560        0.337159        0.193283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02704636     iterations=     6 aa     -1.84363        -2.35935       -0.733881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88810931     iterations=    11 aa     0.282108         2.40576         1.17727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06424374     iterations=    19 aa    -0.795216        0.820127       -0.256246E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95103125     iterations=    13 aa     0.592593        -2.82475        0.635159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48293210     iterations=     9 aa     -2.45550       -0.265644       -0.690232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06424374     iterations=    14 aa     -1.24885        -1.02430         2.50157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79114220     iterations=     8 aa      1.31243       -0.459711        0.430357E-01
guidesymopt> BEST orientation guidesym value     -20.54297410     for aa      1.554143502        -2.001608300         1.366888289     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4201483     RMS=    0.6457785383E-02
guidesymcheck> mean and sd:         0.4824292007        0.3825678547 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7736756074        1.7736756074       -3.7804864320
guidesymcheck> mean and sd:         0.5059929474        0.4457663203 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0987567308        3.0974330436       -3.0303903666
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10971 E=    -120.420889536460     steps=   66 RMS= 0.65824E-02 Markov E=    -120.420148305531     t=      669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10972 E=    -120.026776225215     steps=   98 RMS= 0.60000E-02 Markov E=    -120.420889536460     t=      669.5
guidesymopt> initial guidesym value for identity orientation=    -19.69795658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40055775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05095857     iterations=    11 aa     -1.30816       -0.357262         1.69209    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40066839     iterations=    10 aa     0.294953        -2.27053        0.872453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05095857     iterations=     9 aa     -1.13488        -1.30610         2.60832    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40055775     iterations=    15 aa      1.48032        -1.99420         1.20088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01090799     iterations=    10 aa     -1.28558        -1.07745         1.06773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05095857     iterations=    19 aa     0.899244        -1.79414       -0.515647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01090799     iterations=    14 aa     -1.45419        0.707888       -0.718333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83633147     iterations=     9 aa      1.20226        -2.81636        0.242700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72845733     iterations=     9 aa     -1.40403        0.547490         1.24083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72845733     iterations=     8 aa     0.487003         1.43260        -1.26962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98868753     iterations=     7 aa      1.39742         1.16989        -1.32263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34412838     iterations=    13 aa     0.733752         2.39269        -1.08305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35034292     iterations=    17 aa      2.25688       -0.281361        -1.04896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75376496     iterations=     8 aa      2.14889       -0.156378       -0.519270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86188064     iterations=    14 aa      1.48659         2.41625        0.299278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09649341     iterations=     9 aa     -1.44477         1.57328        0.202272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98868753     iterations=     8 aa     -2.24683        0.200802        -2.40022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01090799     iterations=    14 aa      1.52521       -0.445283       -0.456561    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84849611     iterations=     6 aa      2.00802       -0.880825         1.69240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70684811     iterations=     7 aa     0.564041        -1.47796        -1.41168    
guidesymopt> BEST orientation guidesym value     -20.40066839     for aa     0.2949532594        -2.270527514        0.8724527819     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0267762     RMS=    0.5999994101E-02
guidesymcheck> mean and sd:         0.4678117307        0.3711983704 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4674415709        0.3759896327 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10973 E=    -120.101030907122     steps=  105 RMS= 0.64877E-02 Markov E=    -120.026776225215     t=      669.6
guidesymopt> initial guidesym value for identity orientation=    -19.84815799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59623744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41513883     iterations=    10 aa    -0.290015        -1.07865        0.863599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05002339     iterations=    14 aa      1.73647        0.145184       -0.331377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82162431     iterations=     8 aa    -0.389728        0.572798        -2.59820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51351091     iterations=    11 aa     -1.15016        -1.19722         2.54647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51351091     iterations=    10 aa      2.10330        0.915504         1.34049    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59623744     iterations=    12 aa     0.601024E-01    0.924063        0.873410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05002339     iterations=    10 aa      1.73657        0.144494       -0.331962    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09901108     iterations=    10 aa     0.134769E-01   -0.232145         1.24690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41513883     iterations=    18 aa     0.477516         2.07135        0.628008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09901108     iterations=     8 aa     -1.51579         2.62053        0.293688    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59609953     iterations=    16 aa     0.894211       -0.313185        0.789830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09901108     iterations=     9 aa    -0.115000       -0.184838        0.229287E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59623744     iterations=    21 aa     -2.18406       -0.856513       -0.692206    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59609953     iterations=     9 aa    -0.221244        -1.06382        -1.85880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95880015     iterations=    10 aa     0.573464E-01   -0.261153        -1.09335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51351091     iterations=    14 aa      1.27133        -1.53725       -0.226211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61256916     iterations=     8 aa      1.00165       -0.771515        -1.35875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78567369     iterations=     8 aa      3.00044        0.205650       -0.942393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51351091     iterations=    19 aa    -0.943036        0.667187        0.157626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41513883     iterations=    18 aa     0.356272         2.11115        0.697494    
guidesymopt> BEST orientation guidesym value     -20.59623744     for aa     -2.184061699       -0.8565132857       -0.6922062077     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1010309     RMS=    0.6487740775E-02
guidesymcheck> mean and sd:         0.4745710492        0.3597706316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5841853052        1.5841853052       -3.1343536080
guidesymcheck> mean and sd:         0.4326445933        0.2886223690 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10974 E=    -119.728972232269     steps=   90 RMS= 0.67206E-02 Markov E=    -120.101030907122     t=      669.7
guidesymopt> initial guidesym value for identity orientation=    -19.83321648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15448762    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13854706     iterations=     9 aa     0.491622         2.54442        -1.50137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08955142     iterations=     8 aa      1.02785         2.64944       -0.120470    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23886643     iterations=     8 aa     -1.56359         2.18791         1.51291    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.29286412     iterations=     9 aa     -2.21756       -0.810072       -0.414729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97070297     iterations=     9 aa     -1.74803       -0.954237       -0.429808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15448762     iterations=     8 aa     0.201330        -1.23775       -0.172906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08955142     iterations=     6 aa     0.119255       -0.297839        0.942634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15448762     iterations=    13 aa    -0.641655E-01     1.90023       -0.309916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16522700     iterations=     6 aa     0.237491        0.192675        -3.04131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16522700     iterations=     7 aa    -0.253312       -0.165979         3.00927    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.29286412     iterations=    15 aa     -1.24381        -1.97719        0.242691    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.32950155     iterations=     8 aa      2.51461         1.26336        -1.12162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13854706     iterations=     9 aa     0.575117         1.43978         2.64531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98588092     iterations=    10 aa     -1.06912        -1.42821        0.635802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14601096     iterations=     9 aa     -1.59833       -0.149886E-02    0.842173E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22486013     iterations=    10 aa    -0.278482         1.75131        -2.47768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98588092     iterations=     7 aa     -1.55956         1.44448        -1.69431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16522700     iterations=     8 aa    -0.472854E-01    0.200378       -0.811536    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39990186     iterations=    15 aa     -2.10671        0.606644        0.614129    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.39990186     iterations=    11 aa     0.756046       -0.676670        0.144563    
guidesymopt> BEST orientation guidesym value     -20.39990186     for aa     -2.106712094        0.6066442611        0.6141287665     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7289722     RMS=    0.6720633431E-02
guidesymcheck> mean and sd:         0.5105750767        0.4458358476 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.9213834531        1.9213834531       -3.6404148928
      43        2.0982206849        2.0982206849       -3.3701519011
guidesymcheck> suggest replacing atom       43 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10975 E=     -119.8014145434 steps=   96 RMS= 0.75197E-02                               t=      669.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10976 E=     -119.4846341400 steps=  138 RMS= 0.77845E-02                               t=      669.9
guidesymcheck> mean and sd:         0.5203106053        0.4479495803 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8788310278        2.5227456361       -3.5487735435
      51        1.9518739068        3.1992658762       -3.4167408913
guidesymcheck> suggest replacing atom       51 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10977 E=     -119.4149199264 steps=   61 RMS= 0.75796E-02                               t=      669.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10978 E=     -119.7240500262 steps=   61 RMS= 0.65522E-02                               t=      670.0
guidesymcheck> new minimum improves the energy from     -119.7289722     to     -119.8014145    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10979 E=    -119.561812334444     steps=  146 RMS= 0.74917E-02 Markov E=    -119.801414543395     t=      670.0
guidesymopt> initial guidesym value for identity orientation=    -19.77261454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25829199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25829199     iterations=     8 aa    -0.911141         1.74464       -0.459118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84576131     iterations=    12 aa     -1.13222       -0.288423        0.825944    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82842512     iterations=    13 aa     -1.55642       -0.931463E-01     2.03175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00068977     iterations=    10 aa     -1.50198        -1.01820       -0.951885    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.26368126     iterations=     9 aa     0.847097        -1.16380         2.79501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64297201     iterations=     5 aa     -1.51313        -2.26139        0.209173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01989238     iterations=    17 aa    -0.527075        -1.57813         1.92334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96341550     iterations=    11 aa     0.632961        -1.04856        -2.42556    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70356729     iterations=     8 aa    -0.269966        0.685031         1.37747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03777423     iterations=    22 aa      1.82440       -0.821098       -0.821590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02669737     iterations=    13 aa    -0.463296E-01    0.285852        -2.16799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03777423     iterations=    16 aa      1.48868        -1.56160        -1.28881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96341550     iterations=    10 aa     0.925915        0.300079E-02   -0.562969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25829199     iterations=     9 aa     -2.04843        0.114256        0.890714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78870156     iterations=    12 aa    -0.977445         1.95591         2.02973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85605961     iterations=     8 aa    -0.340034E-01   -0.739836       -0.732123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92922146     iterations=     6 aa      1.60848       -0.855778E-01    0.960366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03777423     iterations=    21 aa     -1.23878        0.198202       -0.617064    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02669737     iterations=    14 aa      1.76617         2.49063        0.345796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78870156     iterations=    14 aa     0.459236         1.69821         1.09306    
guidesymopt> BEST orientation guidesym value     -20.26368126     for aa     0.8470966685        -1.163798863         2.795008330     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8014145     RMS=    0.7491681063E-02
guidesymcheck> mean and sd:         0.5344041206        0.4200038640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.9089974653        1.9089974653       -2.4166644128
guidesymcheck> mean and sd:         0.5374749525        0.4220545125 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8547532033        3.7637506685       -2.4166644128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10980 E=    -119.398331745127     steps=  112 RMS= 0.70752E-02 Markov E=    -119.801414543395     t=      670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10981 E=    -119.874184715011     steps=  142 RMS= 0.61465E-02 Markov E=    -119.801414543395     t=      670.2
guidesymopt> initial guidesym value for identity orientation=    -20.02278627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54941576    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84035913     iterations=     8 aa    -0.240740E-01   -0.955974        -1.57410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52382602     iterations=    10 aa     0.984951         2.05086        -1.47656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27145895     iterations=    13 aa      2.05667        0.693668E-01     1.63478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53165323     iterations=    11 aa    -0.989540        0.182283         1.51817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17257152     iterations=     8 aa     0.250189       -0.175057        -2.14635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54941576     iterations=     8 aa     -2.43103        0.491842       -0.846699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79366769     iterations=     9 aa     -1.78238         2.22786         1.44265    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84035913     iterations=     8 aa     -1.75132         1.47528        0.540206E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53165323     iterations=     8 aa      2.36416       -0.397915        0.863000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79366769     iterations=     8 aa    -0.773675       -0.530073       -0.233910E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38772241     iterations=    19 aa    -0.948339E-01    -2.23889        -1.83332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05643715     iterations=    10 aa      2.15320         1.62145        0.734835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03624235     iterations=    10 aa     -1.08582        -1.14633        0.604771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35100987     iterations=    11 aa     0.232639E-01    0.454182        -3.11083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25688540     iterations=    13 aa    -0.755997        -1.90555        0.886076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14997252     iterations=    14 aa     -2.48026       -0.574345        0.303692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35100987     iterations=     9 aa    -0.152893        0.319626        -2.13134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44460858     iterations=    10 aa      1.21397       -0.897080E-01    -1.57528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35100987     iterations=    16 aa      2.85157        0.585454E-02    0.216948E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03703522     iterations=    12 aa     0.363155       -0.907181         1.25354    
guidesymopt> BEST orientation guidesym value     -20.84035913     for aa    -0.2407400628E-01   -0.9559735522        -1.574101563     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8741847     RMS=    0.6146460576E-02
guidesymcheck> mean and sd:         0.4628588101        0.3795671583 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4875404594        0.4267731647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10982 E=    -119.318360928685     steps=   81 RMS= 0.76118E-02 Markov E=    -119.874184715011     t=      670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10983 E=    -118.896405170971     steps=   83 RMS= 0.69121E-02 Markov E=    -119.874184715011     t=      670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10984 E=    -119.526804925646     steps=   71 RMS= 0.58357E-02 Markov E=    -119.874184715011     t=      670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10985 E=    -119.661513116498     steps=  122 RMS= 0.61942E-02 Markov E=    -119.874184715011     t=      670.5
guidesymopt> initial guidesym value for identity orientation=    -20.28601873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68412192    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96737342     iterations=     7 aa      1.27211        0.534521E-03    -1.46995    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74786272     iterations=     8 aa     0.985286        -1.36412        -1.29473    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.53148234     iterations=    14 aa     0.915106       -0.134237         1.13952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41510424     iterations=    21 aa      1.66701        -1.48679       -0.984833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74786272     iterations=    13 aa    -0.672828         1.77574        -1.61629    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57645962     iterations=     9 aa      1.95965         1.43170        -1.52865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15049346     iterations=    17 aa      2.16669        0.559649       -0.503269    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53148234     iterations=    11 aa     0.657382       -0.572354        0.751407E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48781490     iterations=     8 aa      2.35027        -1.89822        0.343064    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53148234     iterations=    21 aa     0.403317       -0.790882       -0.640815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54861248     iterations=     6 aa     0.114844         1.77544         2.03922    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.53148234     iterations=     9 aa     -2.18115        0.759032        0.439991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15049346     iterations=     9 aa     0.202586        -1.11468         1.90541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15049346     iterations=    11 aa     0.457000        -1.13658         2.25847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74786272     iterations=    14 aa     0.809687         1.72381         1.88382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54861248     iterations=     7 aa    -0.944686         2.00404        -1.81019    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.53148234     iterations=    13 aa     0.874308       -0.236336        0.919874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74786272     iterations=     9 aa     -1.49133       -0.810817        0.937245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96737342     iterations=    10 aa    -0.871285        -1.82081        0.367649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49726856     iterations=     9 aa    -0.240758         2.43816        -1.43016    
guidesymopt> BEST orientation guidesym value     -21.53148234     for aa     0.9151056411       -0.1342368168         1.139515669     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6615131     RMS=    0.6194192573E-02
guidesymcheck> mean and sd:         0.3882146247        0.3232944168 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.4260344064        1.4260344064       -3.5677581673
      11        1.5424922623        1.5424922623       -3.1159826080
guidesymcheck> suggest replacing atom       11 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10986 E=     -119.2779252561 steps=   89 RMS= 0.69492E-02                               t=      670.6
guidesymcheck> suggest replacing atom       61 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10987 E=     -118.2945068280 steps=   46 RMS= 0.53276E-02                               t=      670.6
guidesymcheck> mean and sd:         0.3950161863        0.3420433240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7894680499        2.2416722048       -2.9079613339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10988 E=    -119.763132714409     steps=  120 RMS= 0.66118E-02 Markov E=    -119.661513116498     t=      670.6
guidesymopt> initial guidesym value for identity orientation=    -19.92486399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22605750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21621511     iterations=    11 aa     0.878825       -0.264043        0.840381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32796359     iterations=     8 aa     0.648764       -0.340237E-01     2.03242    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31280585     iterations=    13 aa    -0.596999         1.90371       -0.982947E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19283410     iterations=     8 aa     -1.21043        -2.11072       -0.835473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67026988     iterations=     9 aa    -0.280624         1.62083        0.252443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35504721     iterations=     8 aa    -0.923535         1.19561        -1.27290    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21621511     iterations=    11 aa     0.900225       -0.215516        0.945877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31280585     iterations=     8 aa    -0.394134         1.96221       -0.234116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73436451     iterations=    14 aa    -0.907792        -1.75872        0.314161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81632161     iterations=    17 aa    -0.934178       -0.169599        -1.31241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14052931     iterations=     9 aa     -3.02556       -0.235576       -0.263104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31280585     iterations=    13 aa     -2.10856        0.604888         1.12073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32796359     iterations=    12 aa      2.87457         1.11173       -0.848057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51885009     iterations=    10 aa     -2.35969       -0.279683       -0.821497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49867685     iterations=    11 aa     -2.56151       -0.402352        0.482795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32796359     iterations=    13 aa    -0.761428       -0.371509        -3.06209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35504721     iterations=     9 aa    -0.745961        -1.59386         2.02797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81632161     iterations=    18 aa     0.867147         2.11321        0.313167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35504721     iterations=    10 aa    -0.102094         1.83214        -2.17046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12977992     iterations=    14 aa      1.04349         1.96417         1.29897    
guidesymopt> BEST orientation guidesym value     -21.21621511     for aa     0.9002245237       -0.2155158307        0.9458774040     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7631327     RMS=    0.6611837450E-02
guidesymcheck> mean and sd:         0.3952320202        0.2985360859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3627231706        1.3627231706       -3.6091148465
guidesymcheck> mean and sd:         0.4214629884        0.3329942150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4812024279        1.5151760987       -3.7085864922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10989 E=    -118.477149284386     steps=   73 RMS= 0.70048E-02 Markov E=    -119.763132714409     t=      670.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10990 E=    -119.693270740068     steps=  124 RMS= 0.55484E-02 Markov E=    -119.763132714409     t=      670.8
guidesymopt> initial guidesym value for identity orientation=    -20.02366533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12928493    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95389848     iterations=     9 aa      1.48389        0.326439       -0.399223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33080539     iterations=    12 aa     0.551881       -0.713550         2.86722    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34134094     iterations=    29 aa     -2.05400       -0.921702       -0.522196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22623860     iterations=     8 aa     0.698344        -1.68166        -1.77320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42946432     iterations=     7 aa     -1.00863        0.154974         1.01164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38095406     iterations=    15 aa    -0.709212        -2.19808        -1.19906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58325309     iterations=    10 aa     0.889260        -1.31102        0.880288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11296809     iterations=     6 aa      2.32488        0.558588        -1.08441    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12928493     iterations=    17 aa    -0.781843         2.16593       -0.524354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01345626     iterations=     9 aa     0.977525        -1.44201       -0.911211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22352871     iterations=    13 aa     -1.35631       -0.272925        0.542387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22352871     iterations=     7 aa      1.76474       -0.224147       -0.202039E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22623860     iterations=     8 aa     0.526728        -1.81887        -1.92366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11690860     iterations=    10 aa     -1.60504         2.06368        0.119419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16327573     iterations=     8 aa     0.666038       -0.950280        -2.40567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72650210     iterations=    14 aa     0.589994       -0.976116         2.26797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58325309     iterations=    17 aa    -0.879456        -1.33886       -0.984780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11690860     iterations=    17 aa     0.630537       -0.438724E-01     1.96210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06724189     iterations=     9 aa    -0.400948       -0.531099         1.94848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42946432     iterations=     9 aa    -0.579231        -2.38850        -1.16085    
guidesymopt> BEST orientation guidesym value     -21.12928493     for aa    -0.7818431310         2.165925868       -0.5243541905     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6932707     RMS=    0.5548403105E-02
guidesymcheck> mean and sd:         0.4228058242        0.3529718874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4100879201        0.3574460528 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.4848433203        2.2259336085       -3.4165423778
      53        1.5072232327        2.7882563491       -3.5119145221
      26        1.5862871897        2.6050516600       -3.6299218438
guidesymcheck> suggest replacing atom       26 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10991 E=     -118.4331215669 steps=  155 RMS= 0.68589E-02                               t=      670.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      10992 E=     -119.8136651705 steps=  104 RMS= 0.63407E-02                               t=      671.0
guidesymcheck> new minimum improves the energy from     -119.6932707     to     -119.8136652    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10993 E=    -119.856881421102     steps=  102 RMS= 0.69725E-02 Markov E=    -119.813665170480     t=      671.0
guidesymopt> initial guidesym value for identity orientation=    -19.89697724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68483080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45490606     iterations=     9 aa    -0.933537E-02    -1.52673       -0.103889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23202490     iterations=     8 aa     0.348608        -1.96657        -1.50610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73724515     iterations=     9 aa      1.12230        -1.93258       -0.474917    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39383381     iterations=    10 aa     -1.16082       -0.958430        -2.33423    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86587864     iterations=    12 aa     0.941329       -0.916441E-01     1.11248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42444693     iterations=    12 aa      1.03265         1.21303         1.15557    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86587864     iterations=    22 aa      1.00232        0.367591         1.93014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23202490     iterations=    16 aa      1.17843        -1.33653       -0.762641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68483080     iterations=    21 aa     0.580263         2.19092        0.754777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73724515     iterations=     8 aa      2.05029         1.55986         1.26147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68483080     iterations=    13 aa     -1.06942        0.168524        -1.44740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16215775     iterations=    19 aa     0.159466        0.957838         1.91993    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86587864     iterations=    13 aa    -0.203703         2.38046       -0.812801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11384551     iterations=     9 aa    -0.374204        -1.81930       -0.714615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68483080     iterations=    17 aa    -0.752788       -0.628080        0.106283    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86587864     iterations=    14 aa     -2.31900        -1.01241         1.08406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24112914     iterations=    14 aa    -0.166654E-01    0.296930        0.737715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39383381     iterations=    11 aa      1.48912        0.749180         2.64600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23202490     iterations=    11 aa     -1.34617        0.456554        0.136570E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42444693     iterations=    13 aa      1.21856        -1.11701        -1.40092    
guidesymopt> BEST orientation guidesym value     -20.86587864     for aa      1.002323750        0.3675908027         1.930135799     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8568814     RMS=    0.6972459355E-02
guidesymcheck> mean and sd:         0.4319738229        0.3387106599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6092608406        1.6092608406       -3.4141243873
guidesymcheck> mean and sd:         0.4663799064        0.3921442315 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.0119453816        2.1301644863       -3.2209990276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10994 E=    -119.830797764782     steps=  116 RMS= 0.61840E-02 Markov E=    -119.856881421102     t=      671.1
guidesymopt> initial guidesym value for identity orientation=    -20.43441791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23979552    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.79146126     iterations=    17 aa    -0.755922        -1.11585        -2.61523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09207409     iterations=    16 aa      2.09446        0.859040       -0.419065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54842701     iterations=    11 aa     0.848798         1.57172        -1.79288    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.79146126     iterations=     8 aa     0.971073       -0.182521        0.961586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73109778     iterations=     7 aa     -1.04046         1.67294        -1.64594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73109778     iterations=    18 aa      1.24380        0.911931        0.815534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58122853     iterations=     7 aa      1.80065        0.714422        0.136811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06995651     iterations=    13 aa      1.75573        -1.10684        0.210205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79646178     iterations=    10 aa     -2.26895       -0.374126E-01   -0.374612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.23979552     iterations=    13 aa     0.167450        -2.32653        0.855898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59279054     iterations=     7 aa    -0.310906E-01    0.379345        -1.06007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92936961     iterations=    15 aa     -1.82207        0.418088         1.86145    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.79146126     iterations=    11 aa    -0.407510         2.26596       -0.746261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74823680     iterations=     8 aa     -1.21215         2.36974       -0.249309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61451907     iterations=     9 aa     0.204305        0.163841         2.92286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73109778     iterations=     6 aa    -0.228293         2.09838         2.29435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73109778     iterations=    15 aa      1.41701       -0.628470       -0.869488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09207409     iterations=    18 aa     0.574153         2.22318        0.579972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87943286     iterations=     9 aa     -1.70277         1.05177        0.720211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56107134     iterations=    13 aa     0.840775       -0.605715         1.54095    
guidesymopt> BEST orientation guidesym value     -21.79146126     for aa     0.9710733075       -0.1825210028        0.9615863387     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8307978     RMS=    0.6183955596E-02
guidesymcheck> mean and sd:         0.3609678935        0.3006753261 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3624796820        0.3060303041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10995 E=    -119.088202577989     steps=   66 RMS= 0.63878E-02 Markov E=    -119.830797764782     t=      671.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10996 E=    -119.130823579463     steps=  107 RMS= 0.62760E-02 Markov E=    -119.830797764782     t=      671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10997 E=    -119.895990716209     steps=   75 RMS= 0.75570E-02 Markov E=    -119.830797764782     t=      671.3
guidesymopt> initial guidesym value for identity orientation=    -20.10676058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69453522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51863922     iterations=    17 aa     -1.40720       -0.891283        -1.38672    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86389250     iterations=    13 aa      2.24650        0.288963         1.15273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52528819     iterations=    11 aa    -0.292986        0.312663        -2.40514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37464448     iterations=     8 aa      2.77850        -1.41078        0.444131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49103560     iterations=     7 aa     -1.16381        0.264882       -0.789625    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19860581     iterations=    15 aa     0.957492       -0.285457        0.839370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50628412     iterations=     9 aa     -2.65940        -1.55778       -0.604103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87137097     iterations=     6 aa     0.139226        -2.34928        0.811074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40248526     iterations=     7 aa      1.15448        -1.81438        -1.73791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52111042     iterations=    10 aa      1.22697        0.279238       -0.184927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52528819     iterations=    12 aa     0.995427         2.71846        0.354062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47541179     iterations=    10 aa      1.27589        -2.29020        0.653170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50628412     iterations=    12 aa      1.51440        -2.30133        0.293815E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40248526     iterations=    12 aa     0.222835         2.08053         1.64156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50628412     iterations=    11 aa    -0.468021       -0.445094E-02     2.07454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46719622     iterations=    10 aa    -0.245152         1.04956       -0.216493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22814248     iterations=     9 aa      2.28309        0.992203       -0.961135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52111042     iterations=     7 aa     0.992283        0.807976        0.608625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73974271     iterations=     8 aa     0.198929        -1.15446         2.20421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37464448     iterations=     6 aa     -2.34921        -1.67013       -0.182986    
guidesymopt> BEST orientation guidesym value     -21.19860581     for aa     0.9574923431       -0.2854572725        0.8393701402     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8959907     RMS=    0.7557024282E-02
guidesymcheck> mean and sd:         0.4262721818        0.3050307854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5300933636        1.5300933636       -3.6605516627
guidesymcheck> mean and sd:         0.4044771368        0.2640601297 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10998 E=    -119.873392394636     steps=   85 RMS= 0.69052E-02 Markov E=    -119.895990716209     t=      671.4
guidesymopt> initial guidesym value for identity orientation=    -20.05171533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37401898    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79830222     iterations=    11 aa      2.15824        0.411416E-02     1.00685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13415526     iterations=    12 aa    -0.934078       -0.511844        0.430904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58005889     iterations=     8 aa    -0.975819        0.535943        -2.05554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73878003     iterations=    16 aa      1.98113       -0.487086        0.372468    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85810825     iterations=    11 aa     -1.81117         1.20712        0.154766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38148153     iterations=     8 aa     -1.51924       -0.155709       -0.270062    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85810825     iterations=    14 aa     0.312913         2.37620        -1.04673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40945605     iterations=     7 aa     -1.27122        -1.20119        -1.42910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79250340     iterations=    14 aa     0.785028        -2.33241         1.00313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56188053     iterations=    13 aa     -1.42654       -0.883212        0.290274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13167391     iterations=     8 aa     0.293120       -0.443918         1.31839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79250340     iterations=     8 aa     0.847282        0.401301       -0.857145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73878003     iterations=     9 aa     0.313110        -2.18871        -1.08133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30971941     iterations=     9 aa    -0.540230         1.25080         1.13233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20627335     iterations=     7 aa    -0.353594E-02   -0.176860        -1.23686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79250340     iterations=    14 aa     0.652706        -2.34755        0.957055    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85810825     iterations=    12 aa    -0.784366         2.08379       -0.548983    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85810825     iterations=    14 aa    -0.188663        -1.12682        -1.84164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79830222     iterations=    10 aa      1.93141       -0.691298        0.594086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13167391     iterations=     8 aa    -0.166037       -0.469861       -0.488707    
guidesymopt> BEST orientation guidesym value     -20.85810825     for aa    -0.1886628714        -1.126816402        -1.841642365     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8733924     RMS=    0.6905230053E-02
guidesymcheck> mean and sd:         0.4371534674        0.2931384156 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4166995218        0.2481190295 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      10999 E=    -119.379612869169     steps=  110 RMS= 0.70330E-02 Markov E=    -119.873392394636     t=      671.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11000 E=    -120.614111018264     steps=  152 RMS= 0.71025E-02 Markov E=    -119.873392394636     t=      671.6
guidesymopt> initial guidesym value for identity orientation=    -20.02854772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55229150    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32396454     iterations=    17 aa    -0.495573         2.35165        -1.99874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07613477     iterations=    15 aa     0.923750E-01    -2.21121        -2.10548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98767071     iterations=    16 aa     -3.03768        0.424859        0.493101    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92270370     iterations=    18 aa     0.205114       -0.983342        -1.09916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48191951     iterations=     9 aa      2.23091        0.899558         1.51470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98767071     iterations=    11 aa    -0.376944       -0.149716        -2.30254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07613477     iterations=    12 aa      1.57926        0.429862        0.441667    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92270370     iterations=    12 aa     -2.10194        0.752889        0.472028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32396454     iterations=    10 aa      1.39826       -0.950213E-01   -0.438432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07366525     iterations=     6 aa     0.650314        0.323315         2.33028    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55229150     iterations=    16 aa    -0.297032        -2.37175        0.477616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05034439     iterations=     7 aa     -1.74065        0.147277        -1.37698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46255187     iterations=     6 aa    -0.491366        0.624779         1.75916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97272641     iterations=    13 aa    -0.344400        0.481236       -0.974639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55229150     iterations=    11 aa    -0.217691E-01    0.857528         1.20662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32396454     iterations=    12 aa     0.392595        -2.35368         1.98377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32396454     iterations=     7 aa     -1.45572        -1.05240        0.623617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38710168     iterations=    12 aa     -1.36965         1.02872        -2.54614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48191951     iterations=     9 aa      1.57598        -1.22683        0.324071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98767071     iterations=     8 aa    -0.400292         2.79606        0.779404E-01
guidesymopt> BEST orientation guidesym value     -20.92270370     for aa     -2.101936870        0.7528886639        0.4720278319     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6141110     RMS=    0.7102463351E-02
guidesymcheck> mean and sd:         0.3779951326        0.2532295437 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3953096226        0.2818698508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2814245695        1.3782132463       -3.6095566243
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11001 E=    -119.830109668051     steps=  112 RMS= 0.61454E-02 Markov E=    -120.614111018264     t=      671.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11002 E=    -119.215044581055     steps=  135 RMS= 0.68755E-02 Markov E=    -120.614111018264     t=      671.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11003 E=    -120.345568200828     steps=  186 RMS= 0.54767E-02 Markov E=    -120.614111018264     t=      671.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11004 E=    -119.447382104397     steps=  149 RMS= 0.76848E-02 Markov E=    -120.614111018264     t=      671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11005 E=    -120.552304367716     steps=  128 RMS= 0.66456E-02 Markov E=    -120.614111018264     t=      672.0
guidesymopt> initial guidesym value for identity orientation=    -19.78322110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33669583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32663598     iterations=    10 aa     0.143258E-01    0.905358         1.15689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81620771     iterations=    13 aa      2.50810         1.44483       -0.556375    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39076491     iterations=    17 aa      1.62120         1.92226         1.60573    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44417328     iterations=    16 aa     -1.76854        -1.78942        -1.57881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32663598     iterations=    10 aa      1.01345       -0.115209        -1.95036    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73536028     iterations=    11 aa     -2.36161       -0.154587        0.929112    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73536028     iterations=    10 aa    -0.524384         2.19461       -0.588789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92043348     iterations=    10 aa     0.133397       -0.843243        0.988391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27473294     iterations=     8 aa     0.954535       -0.739777E-01    -2.74591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44417328     iterations=    13 aa    -0.404623         1.07121       -0.480355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39591565     iterations=    14 aa      1.76184         2.26903         1.35859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94796773     iterations=    13 aa     -1.42020        0.157651       -0.542049E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73536028     iterations=    15 aa     0.340522         2.35969       -0.967756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44417328     iterations=    14 aa     -2.49854        -1.27517        -1.76060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75530203     iterations=     8 aa    -0.246410        -2.79423       -0.480778    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17225896     iterations=    15 aa    -0.228012         1.13819         2.25022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86316568     iterations=    10 aa    -0.170255       -0.115046         3.13107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33669583     iterations=     9 aa      1.09110        0.845743E-01    -1.65798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32663598     iterations=    12 aa      1.05807       -0.469864        -2.49277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39076491     iterations=    12 aa    -0.736659        0.903376       -0.588859    
guidesymopt> BEST orientation guidesym value     -20.73536028     for aa     0.3405222255         2.359693268       -0.9677561890     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5523044     RMS=    0.6645605002E-02
guidesymcheck> mean and sd:         0.4330197291        0.3404333111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5969076657        1.5969076657       -3.9083441550
guidesymcheck> mean and sd:         0.4319329717        0.3235172498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5541998523        3.1511075180       -3.9083441550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11006 E=    -120.533961876419     steps=   64 RMS= 0.42035E-02 Markov E=    -120.552304367716     t=      672.1
guidesymopt> initial guidesym value for identity orientation=    -19.79990232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36645357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85115763     iterations=     7 aa     -1.42334        0.342089         2.58099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97609189     iterations=    10 aa      1.30690        -1.28799       -0.994295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11426461     iterations=    10 aa      1.59303        0.625929        -1.81851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93143537     iterations=     9 aa      1.13557         2.63692        0.315466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90261721     iterations=    15 aa      1.88447        0.856107         1.96743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05355158     iterations=    21 aa     -1.61765        -1.37651        -1.35120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29062644     iterations=    14 aa     0.714464        0.315519        -1.82314    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36645357     iterations=    14 aa     -2.14896       -0.870416       -0.579101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11954058     iterations=    10 aa    -0.656139         1.56020        0.567953    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38988851     iterations=    13 aa     -1.65473        -2.22816        -1.28490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29062644     iterations=    12 aa    -0.315064E-01    0.677758        0.478794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83554544     iterations=    16 aa     0.692858       -0.662744        0.899728E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44380979     iterations=    10 aa    -0.228723        -2.11930       -0.885461    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83554544     iterations=     8 aa     0.185807       -0.992177        -1.05435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84539395     iterations=    15 aa     0.687761        0.221790E-01     3.00671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83041179     iterations=    11 aa     0.334580       -0.352502E-01    -2.93732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18705204     iterations=    11 aa     -2.16892       -0.585937       -0.305919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11426461     iterations=     7 aa     -2.10036       -0.274036E-02     2.45088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89977288     iterations=    11 aa     -2.45915         1.32780        0.104196E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29062644     iterations=    12 aa     -1.04439        -2.25001       -0.199204    
guidesymopt> BEST orientation guidesym value     -20.83554544     for aa     0.1858072684       -0.9921769771        -1.054353120     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5339619     RMS=    0.4203452819E-02
guidesymcheck> mean and sd:         0.4117421134        0.3138016273 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4357870160        1.4357870160       -3.9450997314
guidesymcheck> mean and sd:         0.4134045940        0.3237971283 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.4357870160        1.8339777059       -2.9849120945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11007 E=    -120.084957385491     steps=  192 RMS= 0.74341E-02 Markov E=    -120.533961876419     t=      672.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11008 E=    -119.408311900325     steps=   87 RMS= 0.74171E-02 Markov E=    -120.533961876419     t=      672.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11009 E=    -120.533241967051     steps=   59 RMS= 0.50390E-02 Markov E=    -120.533961876419     t=      672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11010 E=    -120.388613423495     steps=   89 RMS= 0.75116E-02 Markov E=    -120.533241967051     t=      672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11011 E=    -120.559785728912     steps=   95 RMS= 0.59279E-02 Markov E=    -120.533241967051     t=      672.4
guidesymopt> initial guidesym value for identity orientation=    -19.91450641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18630745    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21042511     iterations=    10 aa     -2.55244       -0.428188       -0.850219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42598653     iterations=    12 aa      2.09219        0.205730       -0.989501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35383359     iterations=     8 aa     -1.18709         1.63580        -1.49737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94021738     iterations=     9 aa     -1.23492        0.744409       -0.733793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16887745     iterations=    16 aa    -0.220678         1.68365        0.147439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06786403     iterations=     8 aa    -0.348100       -0.120318       -0.211433    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97964571     iterations=     9 aa     -1.87854        -2.24224         1.48785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42598653     iterations=    14 aa     0.508110         1.93821        0.573057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32135845     iterations=    21 aa    -0.697158         2.28480         1.29339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89022987     iterations=     9 aa     -2.60045       -0.997528        -1.33619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89022987     iterations=    14 aa     -2.38350        -1.26474        -1.27541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42598653     iterations=    12 aa      2.19684       -0.731361        -1.44708    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97964571     iterations=    10 aa      1.11832        0.711356         2.54488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17543569     iterations=    21 aa      1.61290        -2.13524         1.13674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03657938     iterations=    14 aa      2.12012       -0.247286        -1.75201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18630745     iterations=    10 aa    -0.771259        -1.36772        0.385168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93843895     iterations=    12 aa     0.721551E-02     1.63019       -0.671825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35383359     iterations=    11 aa      1.02596         1.09485         1.13007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33327252     iterations=     8 aa     0.320783         1.00815        0.969276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35383359     iterations=    10 aa    -0.356551        -2.12081         1.73467    
guidesymopt> BEST orientation guidesym value     -20.97964571     for aa     -1.878535239        -2.242239754         1.487847365     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5597857     RMS=    0.5927850277E-02
guidesymcheck> mean and sd:         0.4206228030        0.3804446824 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.9130193067        1.9130193067       -3.5661273860
guidesymcheck> mean and sd:         0.4279258080        0.4009685031 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.6636092959        2.5116209266       -3.1621328220
      57        1.8168878311        2.5519803210       -3.2655621172
guidesymcheck> suggest replacing atom       57 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11012 E=     -119.5286504569 steps=   61 RMS= 0.75474E-02                               t=      672.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11013 E=     -119.8675043496 steps=  112 RMS= 0.78969E-02                               t=      672.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11014 E=    -119.587957524858     steps=   67 RMS= 0.69591E-02 Markov E=    -120.559785728912     t=      672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11015 E=    -120.318771050843     steps=   70 RMS= 0.68626E-02 Markov E=    -120.559785728912     t=      672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11016 E=    -120.556400583525     steps=   56 RMS= 0.61583E-02 Markov E=    -120.559785728912     t=      672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11017 E=    -120.481733414111     steps=  104 RMS= 0.57461E-02 Markov E=    -120.559785728912     t=      672.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11018 E=    -120.625869848792     steps=   78 RMS= 0.69588E-02 Markov E=    -120.559785728912     t=      672.7
guidesymopt> initial guidesym value for identity orientation=    -19.90512057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17427189    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43012744     iterations=    15 aa      1.70726        -2.26048        -1.84654    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48585897     iterations=    13 aa      1.70677        -1.04716       -0.267388E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48585897     iterations=    10 aa     0.349631         3.07005         1.81016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06453689     iterations=     8 aa     -1.78175        0.265145         1.60975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27947640     iterations=    13 aa      1.15369       -0.371529        -1.84164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27947640     iterations=     6 aa     -1.56838        -1.42089        0.256086E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48585897     iterations=    10 aa      2.06504       -0.214376E-01    0.656148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73028661     iterations=    11 aa      2.85041        0.364306       -0.666729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83341491     iterations=     6 aa     -1.02367        -2.39402       -0.526249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95397602     iterations=     6 aa     -1.69372         2.50119        0.637119    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97973101     iterations=    14 aa     -2.07926        0.848517        0.485952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24121549     iterations=    18 aa     -1.01619         1.86099        -1.69785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99067473     iterations=     7 aa     -2.20489       -0.349675        0.420632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24121549     iterations=     9 aa      1.41214       -0.192977E-01   -0.299967    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97973101     iterations=    11 aa      2.14761         1.84171        -1.43557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48585897     iterations=    32 aa      1.70465         1.75812         1.52327    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97973101     iterations=    12 aa     0.850467       -0.440610        0.646429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91080711     iterations=    10 aa      1.49554         1.48227         1.91596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43012744     iterations=    16 aa     0.125167         2.05887        0.828909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11542351     iterations=     9 aa    -0.246461E-01    -1.73559       -0.339290    
guidesymopt> BEST orientation guidesym value     -20.97973101     for aa     0.8504666189       -0.4406104693        0.6464286314     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6258698     RMS=    0.6958772160E-02
guidesymcheck> mean and sd:         0.4142112958        0.3341271571 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4166677167        0.3376154426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4735537234        2.3778628423       -3.7681233329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11019 E=    -120.619715604075     steps=   82 RMS= 0.70157E-02 Markov E=    -120.625869848792     t=      672.8
guidesymopt> initial guidesym value for identity orientation=    -19.88659167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20390130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48628203     iterations=    10 aa      1.99344         1.05450         1.22111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75765534     iterations=    11 aa      2.44442        0.263492        0.208672    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48628203     iterations=    14 aa     -1.20567       -0.198518         1.21901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16708259     iterations=    11 aa     0.599571        -2.17310        0.866608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16198146     iterations=    10 aa     0.483021        -2.33274        0.833333    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44012502     iterations=     7 aa     -1.30294       -0.671614E-01    -1.40867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45465376     iterations=    11 aa     0.948280        -2.10959       -0.396974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44012502     iterations=    12 aa      1.31619         1.45372       -0.332584E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20390130     iterations=     9 aa     -1.78387        0.445932        -1.59914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18988986     iterations=    10 aa     0.162987         1.69814       -0.209898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20390130     iterations=     8 aa     0.574452        -1.75380         1.61583    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48628203     iterations=    13 aa    -0.202928         1.26580        -1.55495    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94748439     iterations=    13 aa     -1.58352         1.53607        0.758494E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28269920     iterations=    12 aa    -0.169671        -2.24925        0.888096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18988986     iterations=     6 aa     -1.17974         1.36496        0.979810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17038483     iterations=    26 aa     -2.44389       -0.835287       -0.702944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38970860     iterations=    20 aa      2.22976       -0.904364E-01     1.15050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17038483     iterations=    13 aa     0.626837        0.401572        -1.14158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25135290     iterations=    12 aa      1.20119        0.789654        0.705073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28269920     iterations=    12 aa     -1.34303         2.65404        -1.62229    
guidesymopt> BEST orientation guidesym value     -20.94748439     for aa     -1.583523058         1.536069770        0.7584938976E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6197156     RMS=    0.7015662010E-02
guidesymcheck> mean and sd:         0.4220363863        0.3469646763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5753935969        1.5753935969       -3.7582230978
guidesymcheck> mean and sd:         0.4219627753        0.3452257519 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11020 E=    -119.961201557043     steps=  128 RMS= 0.79341E-02 Markov E=    -120.619715604075     t=      672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11021 E=    -119.778270641186     steps=   87 RMS= 0.79878E-02 Markov E=    -120.619715604075     t=      673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11022 E=    -120.553671377433     steps=   59 RMS= 0.75415E-02 Markov E=    -120.619715604075     t=      673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11023 E=    -118.628363350508     steps=  113 RMS= 0.75480E-02 Markov E=    -120.619715604075     t=      673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11024 E=    -119.739944484525     steps=   97 RMS= 0.74497E-02 Markov E=    -120.619715604075     t=      673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11025 E=    -120.625209598670     steps=   66 RMS= 0.79097E-02 Markov E=    -120.619715604075     t=      673.2
guidesymopt> initial guidesym value for identity orientation=    -19.88963763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19409695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44135779     iterations=     8 aa      1.45528         1.32270       -0.157542    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45976183     iterations=     9 aa    -0.922475       -0.886277         2.78234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90645847     iterations=     8 aa    -0.609412       -0.744517       -0.542515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24999616     iterations=     7 aa      1.40744       -0.260814E-01   -0.287759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97679768     iterations=    18 aa      1.15123        -1.49896        -1.16914    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50285135     iterations=    10 aa    -0.706557        -2.34858        -1.52654    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96718886     iterations=    10 aa     -2.31985        -1.18227         1.27185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30348503     iterations=     6 aa     0.948881        0.433987       -0.529546    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96718886     iterations=    21 aa     0.754765       -0.566410        0.339462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28045924     iterations=    10 aa     0.624304        -1.25821         2.33584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13487393     iterations=    12 aa     0.447044        -1.65387        0.798298E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96718886     iterations=     8 aa      1.06034        0.533473E-01     1.61018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30348503     iterations=    14 aa    -0.814533         1.19913         2.54245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98313748     iterations=     6 aa      2.35411         2.03027        0.155564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50285135     iterations=    11 aa    -0.704702        0.928981       -0.698610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82437365     iterations=    12 aa      3.09421        0.142943        0.411455    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96718886     iterations=    14 aa     -1.71462         1.39063        0.162673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39683233     iterations=    10 aa      1.39289        -1.46722        0.226758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17639269     iterations=    16 aa     -1.39926        -2.01344       -0.202281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20754306     iterations=    10 aa      2.42545       -0.625892E-01    -2.12953    
guidesymopt> BEST orientation guidesym value     -20.96718886     for aa      1.060335106        0.5334728344E-01     1.610179293     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6252096     RMS=    0.7909700170E-02
guidesymcheck> mean and sd:         0.4141787546        0.3368280461 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4171289171        0.3404669556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4906311539        2.4231214464       -3.7618817495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11026 E=    -119.692582276585     steps=   80 RMS= 0.71001E-02 Markov E=    -120.625209598670     t=      673.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11027 E=    -119.696026466379     steps=   84 RMS= 0.79820E-02 Markov E=    -120.625209598670     t=      673.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11028 E=    -119.708904480612     steps=  110 RMS= 0.71787E-02 Markov E=    -120.625209598670     t=      673.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11029 E=    -119.992391306584     steps=  106 RMS= 0.72271E-02 Markov E=    -120.625209598670     t=      673.4
guidesymopt> initial guidesym value for identity orientation=    -19.71649409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25536269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10840837     iterations=    12 aa    -0.439474         2.48740        -1.86071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97088736     iterations=    11 aa     0.708268        0.277456       -0.351120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92748394     iterations=    17 aa     0.386560        0.203559       -0.517557E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10840837     iterations=    14 aa     0.303026        -2.46516         1.82744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98816283     iterations=     9 aa      2.33219        0.527336        0.621187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55745680     iterations=     9 aa      1.04491         1.01312         2.86732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93476666     iterations=    15 aa    -0.276006         1.36836       -0.140623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93476666     iterations=    15 aa     -1.25221        0.823423         1.16034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90367698     iterations=    17 aa    -0.461770       -0.715759        0.200636    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55745680     iterations=     8 aa     -1.19277         1.85868       -0.176172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10840837     iterations=    10 aa     0.958942        -1.15205        -1.76286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22018238     iterations=    13 aa    -0.163311E-01     1.14071        -1.05677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95877303     iterations=    18 aa      2.26284       -0.146546       -0.771086    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55745680     iterations=    10 aa     -1.74808         1.35288        0.204747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25536269     iterations=    12 aa      1.97690         1.04456         1.28692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16111804     iterations=    17 aa    -0.960709       -0.436711         2.08728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83994608     iterations=     9 aa      2.86966       -0.907169        0.254655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22018238     iterations=     8 aa      2.27954       -0.241666E-01     1.11803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95877303     iterations=    14 aa      1.63862        -2.21998        -1.47735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10840837     iterations=     9 aa     0.529591         1.39673         1.74582    
guidesymopt> BEST orientation guidesym value     -20.55745680     for aa     -1.192765087         1.858675235       -0.1761721714     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9923913     RMS=    0.7227051628E-02
guidesymcheck> mean and sd:         0.4316940555        0.3973212469 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7760331783        1.7760331783       -3.5293051012
      43        1.8082418527        1.8082418527       -3.2763225737
guidesymcheck> suggest replacing atom       43 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11030 E=     -119.1109855277 steps=   59 RMS= 0.62224E-02                               t=      673.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11031 E=     -119.6835771604 steps=   78 RMS= 0.63558E-02                               t=      673.5
guidesymcheck> mean and sd:         0.4878483924        0.4957553179 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        2.0155106428        3.3387252622       -3.4869349302
      43        2.6365188778        4.4447607305       -3.6646606753
guidesymcheck> suggest replacing atom       43 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11032 E=     -119.7509088017 steps=  118 RMS= 0.65803E-02                               t=      673.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11033 E=     -120.4518697338 steps=  113 RMS= 0.70676E-02                               t=      673.6
guidesymcheck> new minimum improves the energy from     -119.9923913     to     -120.4518697    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11034 E=    -120.128586603441     steps=  100 RMS= 0.73185E-02 Markov E=    -120.451869733804     t=      673.7
guidesymopt> initial guidesym value for identity orientation=    -19.66943045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62808521    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06219409     iterations=     7 aa     0.465722E-02    0.246690        -1.64746    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86960035     iterations=    16 aa      1.03625        0.571193         2.38186    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86960035     iterations=    21 aa     0.972405        0.948335         2.83528    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23020975     iterations=     9 aa    -0.647406         2.16540         1.13017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27756334     iterations=    10 aa      1.26280        -2.75807        -1.65478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72595163     iterations=    13 aa    -0.501537       -0.167315        -2.65872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62808521     iterations=    16 aa      2.31461       -0.246356        0.742926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91879702     iterations=    11 aa     -2.47270         1.18801       -0.654287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40196133     iterations=    12 aa      1.65272        -2.06782         1.39857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99715559     iterations=    11 aa     -1.11629        -1.21505        -1.28161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23020975     iterations=    13 aa      2.24862        -1.12866        -1.51260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62808521     iterations=    11 aa     -1.07761       -0.430324         2.15653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62808521     iterations=    11 aa    -0.974298        0.155598         1.18910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66293285     iterations=     9 aa     0.381549        0.678627         2.25318    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86960035     iterations=    14 aa      1.04215        0.433650         2.19047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72595163     iterations=    11 aa     -3.01959        0.180895        0.579396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99715559     iterations=     9 aa    -0.713906         1.50836        0.567637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99715559     iterations=     7 aa     -1.63916        0.906365         1.46972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40243715     iterations=    21 aa     0.422075        0.938790        0.658925    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86960035     iterations=    17 aa     0.821718       -0.393813        0.656252    
guidesymopt> BEST orientation guidesym value     -20.86960035     for aa     0.8217184037       -0.3938134512        0.6562521898     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4518697     RMS=    0.7318535815E-02
guidesymcheck> mean and sd:         0.4434632243        0.3892438622 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.9702487794        1.9702487794       -3.7196166748
guidesymcheck> mean and sd:         0.4061456299        0.3427906848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8004323530        3.7706811324       -3.7196166748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11035 E=    -120.618772969870     steps=   71 RMS= 0.47746E-02 Markov E=    -120.451869733804     t=      673.8
guidesymopt> initial guidesym value for identity orientation=    -19.76433350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88894920    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20558510     iterations=     8 aa      2.70494       -0.480212         1.72517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64262101     iterations=    15 aa     -1.06925         2.25093         1.37844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06558722     iterations=     9 aa    -0.778037        -1.05922        -2.59689    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06558722     iterations=     7 aa     0.677689       -0.637315        0.151378E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05833927     iterations=    10 aa     0.447553        0.369847        0.547290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26672262     iterations=    10 aa      1.39251       -0.308036       -0.676553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88894920     iterations=    14 aa     0.406046        -2.21167       -0.713589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01565398     iterations=    15 aa    -0.286807       -0.588875E-01   -0.896923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88894920     iterations=    15 aa      1.53083        -1.51914       -0.290126E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26672262     iterations=    13 aa     -1.05057        -1.58013         1.13113    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06558722     iterations=    15 aa    -0.247204        -1.07735        -1.89211    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06558722     iterations=    24 aa     0.988137       -0.112833         1.19801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01565398     iterations=     8 aa    -0.469827E-02     2.95129        0.334048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09196675     iterations=     9 aa    -0.102113        0.177369       -0.663410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26672262     iterations=     8 aa     -1.56671       -0.820322        0.425990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01565398     iterations=    26 aa     -3.19099        -1.20080        0.140809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09196675     iterations=     7 aa      2.97269        0.410577        0.227814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59320382     iterations=    17 aa     0.295186        -2.34761        0.794699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20875386     iterations=     7 aa      1.35336        0.851342       -0.496944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66400345     iterations=     9 aa    -0.364281        -1.39596         1.97489    
guidesymopt> BEST orientation guidesym value     -21.06558722     for aa     0.6776888326       -0.6373153969        0.1513784455E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6187730     RMS=    0.4774563132E-02
guidesymcheck> mean and sd:         0.4237980650        0.4031575204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.4428791047        2.4428791047       -3.7336410625
guidesymcheck> mean and sd:         0.3972385187        0.3258241945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6029861207        4.0458652254       -3.7336410625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11036 E=    -119.991039984414     steps=   93 RMS= 0.69917E-02 Markov E=    -120.618772969870     t=      673.9
guidesymopt> initial guidesym value for identity orientation=    -20.07901630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92272266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92272266     iterations=    11 aa      2.40622        0.286836        0.882534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63264078     iterations=    10 aa     -1.10536        0.954214        -2.49681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64053430     iterations=    12 aa     -1.23961        0.493133        -2.37848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30567182     iterations=    12 aa     0.244165         1.69987         1.78213    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92272266     iterations=    11 aa    -0.846755        0.332784        0.701595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63264078     iterations=    15 aa     -1.17923        0.451410        -1.92427    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92272266     iterations=    23 aa     0.725850        -2.19052       -0.527311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64053430     iterations=    16 aa     0.756272         2.02137        0.299334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30567182     iterations=     9 aa    -0.247233        -2.01772         1.60650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30567182     iterations=     7 aa      1.44655       -0.387296       -0.926405    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18082813     iterations=     9 aa     -1.79509        0.611986        -1.78601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30567182     iterations=    12 aa    -0.374059        -1.95777         1.52372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22105110     iterations=    11 aa    -0.104139         1.55341        0.339337E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86075435     iterations=    10 aa      1.20446        0.775320         2.42432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83030667     iterations=    11 aa     0.810960        0.601714       -0.176106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25858018     iterations=     7 aa      1.18526        -2.53739        0.930807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63264078     iterations=    11 aa      1.05287         1.83794        0.404179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30567182     iterations=    27 aa    -0.448155         2.46428        -2.15803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30567182     iterations=     8 aa     -1.72069        0.490409       -0.855705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30567182     iterations=     9 aa      1.15202        -1.29425        -1.82035    
guidesymopt> BEST orientation guidesym value     -20.92272266     for aa    -0.8467547247        0.3327835026        0.7015950679     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9910400     RMS=    0.6991704234E-02
guidesymcheck> mean and sd:         0.4406462086        0.3182994143 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4455019521        0.3242519471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4380532817        2.3178634885       -3.4244271330
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11037 E=    -119.378517898268     steps=   99 RMS= 0.71389E-02 Markov E=    -119.991039984414     t=      674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11038 E=    -119.027409681240     steps=  122 RMS= 0.64380E-02 Markov E=    -119.991039984414     t=      674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11039 E=    -120.026934264616     steps=  116 RMS= 0.56628E-02 Markov E=    -119.991039984414     t=      674.1
guidesymopt> initial guidesym value for identity orientation=    -20.14873588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19625530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82853064     iterations=    11 aa     -1.18577        0.502198        -2.41726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04063294     iterations=    15 aa      2.30965        0.851359         1.14151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82853064     iterations=    12 aa    -0.956646       -0.336909        -1.11027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82853064     iterations=    16 aa     -1.18702        0.568003        -2.49370    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75052798     iterations=     7 aa     -2.71643       -0.589207       -0.888446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39056367     iterations=     9 aa     -1.45390       -0.715395       -0.646080    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19625530     iterations=    10 aa      1.96753         1.87066        -1.50312    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19625530     iterations=    12 aa      1.02949       -0.281334         1.06114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04063294     iterations=    19 aa    -0.445827        0.874743       -0.660551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37953952     iterations=     9 aa    -0.423066        -1.48878       -0.800812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04063294     iterations=    14 aa    -0.136800         1.03024        -1.27983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82853064     iterations=    12 aa    -0.731592E-01    -1.00241         1.02051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89143453     iterations=    11 aa    -0.579762         1.11177         2.19791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31778116     iterations=     7 aa     -1.20593         1.78206        -1.70082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04063294     iterations=    19 aa      2.14061       -0.616103        0.516575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39056367     iterations=    17 aa      1.16211        -1.64203         1.92274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22453197     iterations=     8 aa    -0.858318E-01     2.94742       -0.975431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89143453     iterations=     7 aa      1.15597       -0.383643        -2.07286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04063294     iterations=    17 aa      2.24894       -0.280171        0.684161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04063294     iterations=    14 aa      1.75863        -1.29160        0.121777    
guidesymopt> BEST orientation guidesym value     -21.19625530     for aa      1.029493665       -0.2813340649         1.061136900     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0269343     RMS=    0.5662780641E-02
guidesymcheck> mean and sd:         0.4598080512        0.4524946616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        3.0922337262        3.0922337262       -3.5147239957
guidesymcheck> mean and sd:         0.4422119617        0.3547012342 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11040 E=    -120.031432211879     steps=   80 RMS= 0.66763E-02 Markov E=    -120.026934264616     t=      674.2
guidesymopt> initial guidesym value for identity orientation=    -20.14153942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30546821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36046523     iterations=     8 aa    -0.530935        -1.91917         1.35493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80587941     iterations=    16 aa     -1.16415        0.118976        -1.97710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05073733     iterations=    20 aa    -0.378513        0.905242       -0.794193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05073733     iterations=    13 aa    -0.920625        -1.21426         2.93887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36046523     iterations=     9 aa     -1.56552         1.25852        -1.39773    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30546821     iterations=     8 aa     0.954774       -0.289387         1.03135    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95118194     iterations=    16 aa     0.406845        0.904356        0.605386    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30546821     iterations=    12 aa     -2.36182       -0.654828E-02    0.917750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81580152     iterations=    16 aa     0.355022E-01    -1.14777         1.25474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05073733     iterations=     9 aa    -0.732601        0.610056        0.911381E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75415934     iterations=    14 aa      2.59808        -1.11321         1.67780    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30546821     iterations=    16 aa     0.677579       -0.666455        0.142854    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30546821     iterations=    11 aa     -1.25397       -0.875942        -2.95919    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30546821     iterations=    10 aa     0.983038       -0.230692         1.14781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95118194     iterations=     8 aa     0.786372E-01     1.04512         1.23880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44703419     iterations=    17 aa     -1.20334         1.39743        0.633926    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.30546821     iterations=    11 aa    -0.544025E-01    -1.04149        -1.41040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73581143     iterations=    12 aa     0.594093        0.421518        -1.53562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05073733     iterations=    13 aa     -1.04906       -0.774935         2.48095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52620734     iterations=     8 aa     -1.81386        0.853519        -1.88846    
guidesymopt> BEST orientation guidesym value     -21.30546821     for aa    -0.5440248296E-01    -1.041485706        -1.410402562     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0314322     RMS=    0.6676348405E-02
guidesymcheck> mean and sd:         0.4472331041        0.4607756139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.8992574887        2.8992574887       -3.4004471581
guidesymcheck> mean and sd:         0.4045034509        0.3332921651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4324871391        1.8508207821       -3.5488257016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11041 E=    -119.074282697949     steps=   81 RMS= 0.61739E-02 Markov E=    -120.031432211879     t=      674.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11042 E=    -119.638760530546     steps=  111 RMS= 0.65958E-02 Markov E=    -120.031432211879     t=      674.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11043 E=    -118.820451661693     steps=   95 RMS= 0.77367E-02 Markov E=    -120.031432211879     t=      674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11044 E=    -119.049688536184     steps=  178 RMS= 0.72220E-02 Markov E=    -120.031432211879     t=      674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11045 E=    -119.105138145779     steps=  122 RMS= 0.64460E-02 Markov E=    -120.031432211879     t=      674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11046 E=    -120.041325600706     steps=  110 RMS= 0.68354E-02 Markov E=    -120.031432211879     t=      674.6
guidesymopt> initial guidesym value for identity orientation=    -20.24329332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79251112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41718979     iterations=     9 aa     0.344154       -0.225271         1.00298    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13377106     iterations=    17 aa    -0.595474        0.622827       -0.113804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79251112     iterations=     7 aa     0.305467        -2.32248        0.833222    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20993035     iterations=     8 aa     0.763081       -0.976069E-01   -0.778091E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64402291     iterations=    11 aa      1.31660        -1.14935        -1.54882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78927933     iterations=    17 aa     0.728404        0.563126       -0.880877E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24879871     iterations=     7 aa     -2.28905        0.414715E-01    -1.76877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24879871     iterations=     9 aa     0.198324         1.32160        0.119663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24372217     iterations=    12 aa     0.379330        -1.59820         1.15567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08309742     iterations=    18 aa     -2.36997        -1.08731         1.26604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42858800     iterations=     8 aa      2.86540         1.07915        0.382842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55986294     iterations=     7 aa     0.106406E-01     2.07544         1.16859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75351268     iterations=     8 aa    -0.860688         2.09529         1.22687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85481717     iterations=    14 aa     0.437867        -1.08659       -0.658311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85481717     iterations=    11 aa      1.24067       -0.105637         1.28706    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13377106     iterations=    10 aa     0.218218        -2.38990       -0.737247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79251112     iterations=    17 aa     -1.54709        -1.57457       -0.143942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77264763     iterations=     8 aa    -0.783927       -0.598780       -0.916447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59004105     iterations=    11 aa     0.282461        0.104136E-01   -0.134499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77264763     iterations=    11 aa      2.27564        0.653801       -0.929166    
guidesymopt> BEST orientation guidesym value     -21.13377106     for aa    -0.5954740027        0.6228269768       -0.1138035880     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0413256     RMS=    0.6835435787E-02
guidesymcheck> mean and sd:         0.4177708394        0.3245770658 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6690993631        1.6690993631       -3.8265420880
guidesymcheck> mean and sd:         0.4271505735        0.3310954012 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.4639877303        2.3502093688       -3.6929672923
      61        1.5696026758        2.2643383479       -3.3193920270
guidesymcheck> suggest replacing atom       61 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11047 E=     -119.2240499410 steps=   87 RMS= 0.75122E-02                               t=      674.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11048 E=     -119.1863318641 steps=   77 RMS= 0.78247E-02                               t=      674.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11049 E=    -119.153995483277     steps=   88 RMS= 0.74946E-02 Markov E=    -120.041325600706     t=      674.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11050 E=    -120.163582280221     steps=  100 RMS= 0.53344E-02 Markov E=    -120.041325600706     t=      674.8
guidesymopt> initial guidesym value for identity orientation=    -20.48406780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98189740    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00797446     iterations=     8 aa     -2.44547        -1.55990        0.299288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45796087     iterations=    13 aa    -0.981395       -0.470565         2.21634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85989288     iterations=     9 aa      1.35680        0.315171         1.38218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96465331     iterations=     8 aa    -0.597045       -0.743772       -0.278328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95557408     iterations=    12 aa     -1.13900        -2.06175        -1.32053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58236636     iterations=     7 aa     0.656649E-01     1.79414       -0.475347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71075651     iterations=    12 aa     -1.32855       -0.319818        0.517690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85989288     iterations=    13 aa     -1.66783        -1.67316         1.69148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99426023     iterations=    10 aa      1.05629       -0.191017        -1.87764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96465331     iterations=     7 aa    -0.198841       -0.944891        0.587273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54549501     iterations=     9 aa    -0.888826        -1.63611       -0.854273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75680415     iterations=     8 aa     0.629275         1.63847       -0.469687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00900123     iterations=     8 aa    -0.187584         1.96552         2.06738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.23569928     iterations=    18 aa    -0.561868         2.19965       -0.577519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.23569928     iterations=     9 aa     0.676384       -0.644961        0.566531E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75680415     iterations=    11 aa     -1.84159        0.923358         1.60116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54075496     iterations=    15 aa     -1.74993        0.623558E-01     2.17342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45165694     iterations=     6 aa     -1.23294         1.42277        -1.03946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23569928     iterations=    10 aa    -0.224652        -1.06923        -1.80545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51018436     iterations=    17 aa     -1.30117        -1.27366       -0.802924    
guidesymopt> BEST orientation guidesym value     -21.45796087     for aa    -0.9813946493       -0.4705653789         2.216340205     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1635823     RMS=    0.5334384608E-02
guidesymcheck> mean and sd:         0.3858710814        0.3189104918 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6439562637        1.6439562637       -3.7130476607
guidesymcheck> mean and sd:         0.3900636802        0.3428419538 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.6273651214        2.4417705494       -3.2654966189
      61        1.7055144665        2.5712605059       -3.4335856613
guidesymcheck> suggest replacing atom       61 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11051 E=     -119.4842206026 steps=  118 RMS= 0.70156E-02                               t=      674.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11052 E=     -119.0974673156 steps=   43 RMS= 0.64392E-02                               t=      675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11053 E=    -119.292054355333     steps=  123 RMS= 0.60548E-02 Markov E=    -120.163582280221     t=      675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11054 E=    -119.783383390642     steps=   97 RMS= 0.77541E-02 Markov E=    -120.163582280221     t=      675.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11055 E=    -120.048077638257     steps=  117 RMS= 0.61056E-02 Markov E=    -120.163582280221     t=      675.2
guidesymopt> initial guidesym value for identity orientation=    -20.55387504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56975162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91265784     iterations=    10 aa     0.724576E-01     1.04434         1.43865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89789340     iterations=     7 aa     0.123495        -1.04015         1.56527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90770304     iterations=    10 aa    -0.475133         1.69942        0.435278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.32804542     iterations=    10 aa      1.54232        -1.77756       -0.190438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90042629     iterations=    10 aa    -0.156191         2.04256        -2.36811    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58232541     iterations=     9 aa     -1.72486       -0.625345        0.698217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.32804542     iterations=    18 aa      2.04348        -1.16035        0.143863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90770304     iterations=     6 aa     0.534629        -1.32739        0.676695    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.56975162     iterations=     7 aa     -2.33197       -0.918883         1.19260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89737771     iterations=    16 aa    -0.123166        -1.95736         1.86593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79502475     iterations=    10 aa     0.617531        0.648107         2.97976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99691776     iterations=     8 aa      1.58178         1.55872       -0.321368    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.56975162     iterations=    18 aa     -1.28280         1.77639       -0.176922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91265784     iterations=    14 aa     0.937038        -1.10153        -2.81398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73965303     iterations=     9 aa      1.54099        0.433162        -1.69276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88554302     iterations=    18 aa     -2.01272         2.07956       -0.270029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75447492     iterations=    10 aa    -0.881649       -0.830066       -0.376820E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13363552     iterations=    14 aa      1.70377        -1.25406        0.252427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32804542     iterations=    16 aa      1.97606        -1.26673        0.911464E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.32804542     iterations=    12 aa    -0.586803        0.539366       -0.152932    
guidesymopt> BEST orientation guidesym value     -21.56975162     for aa     -2.318656850        0.6088484032E-01    0.8300584861     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0480776     RMS=    0.6105571158E-02
guidesymcheck> mean and sd:         0.3952476498        0.2696119790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4463218315        1.4463218315       -3.3532714106
guidesymcheck> mean and sd:         0.4045448719        0.2661143783 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11056 E=    -120.194038605995     steps=   97 RMS= 0.78310E-02 Markov E=    -120.048077638257     t=      675.3
guidesymopt> initial guidesym value for identity orientation=    -20.51991190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45623592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81026882     iterations=     6 aa     0.626866       -0.828996E-01     2.49750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78554353     iterations=    11 aa     0.341642       -0.564666        -1.31503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93641278     iterations=    13 aa     -2.49615         1.67911         1.48308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88926670     iterations=     6 aa     -2.51003       -0.375827E-02    -1.01508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80765606     iterations=    13 aa     0.491587E-01    -1.46979        -1.76172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80765606     iterations=     9 aa     -1.60095         1.01333       -0.912383E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80213119     iterations=     9 aa    -0.685696         1.44562        -1.70007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48485259     iterations=    10 aa     -1.38967        -1.67976        0.656273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81026882     iterations=     8 aa      2.69729         1.17894       -0.691310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80765606     iterations=    13 aa     0.899127       -0.886471       -0.486304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78554353     iterations=    14 aa     0.447500        0.710426         2.59830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93293822     iterations=    14 aa      2.32506       -0.356654E-01    -1.47907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68497896     iterations=    14 aa      2.07492        -1.29326        0.627772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81026882     iterations=     8 aa     -1.07447         2.45110        0.162809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20899038     iterations=    12 aa    -0.206989E-01    -2.29188       -0.974036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93641278     iterations=    13 aa      2.34210       -0.101244       -0.840472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64496087     iterations=     8 aa    -0.601585E-01   -0.123330        0.338764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76018909     iterations=    10 aa      1.31585         2.85430        0.278741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80765606     iterations=     9 aa      1.05120       -0.674350       -0.126566    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45623592     iterations=    13 aa      2.47485         1.62251        -1.49907    
guidesymopt> BEST orientation guidesym value     -21.45623592     for aa      2.474849809         1.622505423        -1.499068780     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1940386     RMS=    0.7830984837E-02
guidesymcheck> mean and sd:         0.4030251333        0.3175900807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4218416234        1.4218416234       -3.7509756458
guidesymcheck> mean and sd:         0.3937818791        0.3049882185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4218416234        2.5944668296       -3.7411677448
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11057 E=    -118.798210236716     steps=  105 RMS= 0.55918E-02 Markov E=    -120.194038605995     t=      675.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11058 E=    -119.236717286569     steps=  111 RMS= 0.69683E-02 Markov E=    -120.194038605995     t=      675.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11059 E=    -120.055841848125     steps=   85 RMS= 0.57156E-02 Markov E=    -120.194038605995     t=      675.5
guidesymopt> initial guidesym value for identity orientation=    -20.40668801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.77467830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66095626     iterations=    21 aa     0.660775         1.27063       -0.557345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87448376     iterations=    10 aa      1.02287        -2.26449         1.42654    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.77467830     iterations=     9 aa      1.06657        0.114329         1.72184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46368374     iterations=    10 aa      1.75439        0.592051E-01     2.75211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91263665     iterations=    16 aa     -1.28015         2.21542         1.35239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63442540     iterations=     7 aa     0.425585         2.81327       -0.958979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75721148     iterations=     9 aa    -0.449442         2.25077        -2.28618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64855758     iterations=     7 aa    -0.121784         1.73856        0.166873    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91263665     iterations=    24 aa      1.22902         1.76135        0.207379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46368374     iterations=     7 aa     -1.44215       -0.337708        -2.24459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70726973     iterations=    11 aa      1.25978       -0.343582        0.449193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63442540     iterations=     8 aa     -1.04308         2.38441       -0.640021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63442540     iterations=     8 aa     -2.50665       -0.657604E-01    0.329700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86693843     iterations=    13 aa    -0.819879         3.25472        -1.35216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18793062     iterations=     9 aa      1.69676        -1.32105        0.656326E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73814923     iterations=     8 aa     -1.16968        -1.03768         1.34408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91263665     iterations=    13 aa      2.17493        0.440833       -0.669353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86693843     iterations=    16 aa    -0.450395         1.02286         2.13388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32779139     iterations=    11 aa      1.02026         1.55989        -1.68154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91263665     iterations=    11 aa     0.687973         2.07975        0.539661    
guidesymopt> BEST orientation guidesym value     -21.77467830     for aa    -0.7090687787         2.135088287       -0.4595154062     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0558418     RMS=    0.5715576010E-02
guidesymcheck> mean and sd:         0.3469685028        0.3241484247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5433063681        1.5433063681       -3.7829357379
guidesymcheck> mean and sd:         0.3359524917        0.3051812791 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5956832916        3.1389896598       -3.7829357379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11060 E=    -118.700177165047     steps=   86 RMS= 0.78194E-02 Markov E=    -120.055841848125     t=      675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11061 E=    -119.519427734967     steps=  102 RMS= 0.60002E-02 Markov E=    -120.055841848125     t=      675.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11062 E=    -119.729775423559     steps=   84 RMS= 0.70271E-02 Markov E=    -120.055841848125     t=      675.6
guidesymopt> initial guidesym value for identity orientation=    -20.41499728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22031835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86497992     iterations=    15 aa     0.434533         2.20746        0.696417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43662198     iterations=    10 aa      2.23606       -0.477334       -0.234661E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63411639     iterations=     7 aa    -0.364144E-01   -0.170525         2.51285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60238490     iterations=    20 aa      1.52985        0.117331        -3.25945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72867815     iterations=    11 aa     -1.70261        -1.07699       -0.137826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46317449     iterations=     7 aa     -2.21586        0.632805         1.30576    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22031835     iterations=     7 aa     0.768037E-01   -0.975396        -1.15563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72867815     iterations=     9 aa     0.975792        -2.23944         1.49543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48824958     iterations=    16 aa      1.94917         1.21159        -1.07520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36934977     iterations=    20 aa     -1.14249       -0.859369        0.102295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38929933     iterations=     9 aa     0.389400        -1.71020        0.630947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23407221     iterations=     8 aa     -1.25520        -1.82862         1.09854    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22957046     iterations=    16 aa      1.88158        -1.05166        0.248195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43662198     iterations=     8 aa      2.15897        0.994286        0.646534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31963634     iterations=     8 aa      1.78582         1.38279         1.81380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36934977     iterations=     8 aa     -1.51788        0.131816        -1.09019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86497992     iterations=    18 aa    -0.417413         2.35514         1.06572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86497992     iterations=     9 aa    -0.994624       -0.237841       -0.956905    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45074516     iterations=    15 aa    -0.520674        -1.87529         1.47276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48824958     iterations=    13 aa     -2.28077        0.956196         1.36848    
guidesymopt> BEST orientation guidesym value     -21.22957046     for aa      1.881582716        -1.051660016        0.2481947883     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7297754     RMS=    0.7027134238E-02
guidesymcheck> mean and sd:         0.4021175569        0.3370353050 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4018923045        0.3371889911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4325236659        1.5803871070       -3.7580367059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11063 E=    -118.817987941935     steps=  148 RMS= 0.61416E-02 Markov E=    -119.729775423559     t=      675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11064 E=    -119.136124379860     steps=   78 RMS= 0.61778E-02 Markov E=    -119.729775423559     t=      675.8
guidesymopt> initial guidesym value for identity orientation=    -20.71320036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16324715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94111762     iterations=     9 aa      1.46900         2.09045        0.147481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81311150     iterations=    10 aa    -0.360192         1.96130        -2.12801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94111762     iterations=    24 aa     0.388941       -0.696783         2.52321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83145250     iterations=    17 aa    -0.571463         3.12630        0.245168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60595766     iterations=    23 aa      1.05435       -0.702303         1.90789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63089923     iterations=    15 aa      1.10816        -1.70482        0.248489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50922573     iterations=    17 aa      1.03118       -0.595666       -0.984031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80314868     iterations=    12 aa     0.325283        -2.15296        -1.55707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83145250     iterations=    12 aa    -0.907422E-01   -0.189263         2.45985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73453436     iterations=    10 aa     -1.21604        -2.08543       -0.795964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83145250     iterations=    16 aa    -0.127634        0.114556        -1.24100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68746735     iterations=    11 aa    -0.619645        0.161084         3.02404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63053751     iterations=    10 aa      1.95882         1.50233         1.93572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94933100     iterations=    10 aa     -1.31083         2.18314         1.27734    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.46945728     iterations=     9 aa     0.836941       -0.457877        0.531785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83145250     iterations=    11 aa      2.91844       -0.610339       -0.231585E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94933100     iterations=    16 aa      2.30577        0.171800       -0.862132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54617755     iterations=     8 aa     -1.46328         1.19645       -0.733119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94933100     iterations=    13 aa      2.30947        -1.19755        -1.33624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94111762     iterations=    14 aa    -0.625571        0.706325        -3.08355    
guidesymopt> BEST orientation guidesym value     -21.46945728     for aa     0.8369406043       -0.4578771350        0.5317852727     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.1361244     RMS=    0.6177798331E-02
guidesymcheck> mean and sd:         0.4143931443        0.3863725305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1964283768        2.1964283768       -3.6540924829
guidesymcheck> mean and sd:         0.4226892300        0.3900617447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0243501755        3.2845595380       -3.3273510483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11065 E=    -119.800803315218     steps=   89 RMS= 0.79663E-02 Markov E=    -119.136124379860     t=      675.9
guidesymopt> initial guidesym value for identity orientation=    -20.52848217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53766777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43968533     iterations=    12 aa     -1.40248         1.51095        0.739029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11976729     iterations=     8 aa      1.89875         2.21445       -0.790906    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65033587     iterations=    14 aa      2.38053        0.799840       -0.364294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38358180     iterations=    12 aa      1.52977        0.557785         2.26720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57476641     iterations=    16 aa      2.44883        0.136208E-01    0.883994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53194651     iterations=    19 aa      2.09348       -0.456554E-01    -2.17862    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98407088     iterations=    11 aa     0.897049        0.593900       -0.637949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77491622     iterations=    14 aa     -2.11853        -1.70557         1.39103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53766777     iterations=     6 aa     0.540639E-01   -0.103510        -1.79321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71297060     iterations=    12 aa     0.188632         1.23815        -1.91988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53766777     iterations=     9 aa     0.654325E-01   -0.910038E-01    -1.50946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60869500     iterations=    10 aa      1.64568       -0.682171       -0.219851    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98407088     iterations=    11 aa    -0.536531        -2.04990        0.454767    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98407088     iterations=    12 aa      1.24493       -0.125015        -1.84901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54608157     iterations=    10 aa     0.183110        0.262599       -0.253668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19346073     iterations=    13 aa      1.00358        -1.26223         1.89313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53194651     iterations=     8 aa      1.07366        -1.37907         1.16094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60869500     iterations=     7 aa      1.52248       -0.959866       -0.463018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71327673     iterations=     8 aa      1.16024        -1.11733        -2.41832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65033587     iterations=    13 aa    -0.692808        0.792885        -3.03563    
guidesymopt> BEST orientation guidesym value     -20.98407088     for aa      1.244933602       -0.1250149562        -1.849007858     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8008033     RMS=    0.7966341167E-02
guidesymcheck> mean and sd:         0.4547573809        0.3188079233 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5101723822        1.5101723822       -3.7330894964
guidesymcheck> mean and sd:         0.4879938308        0.3454372868 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11066 E=    -118.647653346858     steps=  175 RMS= 0.69424E-02 Markov E=    -119.800803315218     t=      676.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11067 E=    -120.026895152152     steps=   72 RMS= 0.58080E-02 Markov E=    -119.800803315218     t=      676.1
guidesymopt> initial guidesym value for identity orientation=    -20.51508052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10767575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56376181     iterations=    14 aa     0.732526E-01     1.48369        0.955342E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69260809     iterations=    25 aa     0.731222       -0.586337        0.246057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65836491     iterations=    10 aa     -2.96348        0.693777        0.577559E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36029215     iterations=    16 aa     -1.83842        0.640994        0.262828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79263114     iterations=     8 aa    -0.405938        -2.26600        0.844350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46047752     iterations=    12 aa     -1.31141        -1.07051         1.18868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36029215     iterations=    15 aa     0.987996       -0.689280       -0.132873    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49739663     iterations=     8 aa     0.426004        -2.05649        -1.65464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61459944     iterations=     9 aa     -1.03736       -0.885685         2.37982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56376181     iterations=     9 aa     -1.60127        0.857920         1.83619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69260809     iterations=     7 aa    -0.554932        -1.06705        -2.25543    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10767575     iterations=    15 aa     -2.02132         1.98362        -1.57604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28287087     iterations=    11 aa     0.260596        0.413785        -2.79325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49739663     iterations=     9 aa     -1.01053        -1.32152         1.73908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49739663     iterations=     8 aa      1.61583       -0.675852       -0.341171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79119729     iterations=     7 aa     -1.24711        0.775945        -2.65830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63369452     iterations=    18 aa    -0.201004        0.920088        -1.22980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65836491     iterations=     9 aa     0.110864        0.774985E-01     2.41954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46047752     iterations=    15 aa     -1.30034        -1.09181         1.20920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48508243     iterations=    22 aa    -0.202094        -1.11088         1.88043    
guidesymopt> BEST orientation guidesym value     -21.10767575     for aa     -2.021319665         1.983619926        -1.576043243     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0268952     RMS=    0.5808032915E-02
guidesymcheck> mean and sd:         0.4157191032        0.2753093931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4246480652        0.3118019212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4399411602        1.8208548406       -3.5635153286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11068 E=    -118.313317424671     steps=   99 RMS= 0.73565E-02 Markov E=    -120.026895152152     t=      676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11069 E=    -119.534269387380     steps=  109 RMS= 0.53672E-02 Markov E=    -120.026895152152     t=      676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11070 E=    -119.671127264257     steps=   69 RMS= 0.77780E-02 Markov E=    -120.026895152152     t=      676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11071 E=    -119.706452526995     steps=   74 RMS= 0.65680E-02 Markov E=    -120.026895152152     t=      676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11072 E=    -118.748562402136     steps=  126 RMS= 0.63960E-02 Markov E=    -120.026895152152     t=      676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11073 E=    -119.387588535978     steps=   80 RMS= 0.79949E-02 Markov E=    -120.026895152152     t=      676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11074 E=    -119.286537492483     steps=  131 RMS= 0.56692E-02 Markov E=    -120.026895152152     t=      676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11075 E=    -119.672451352669     steps=   84 RMS= 0.60296E-02 Markov E=    -120.026895152152     t=      676.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11076 E=    -119.101029867734     steps=   72 RMS= 0.60347E-02 Markov E=    -120.026895152152     t=      676.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11077 E=    -119.372659850812     steps=   85 RMS= 0.54946E-02 Markov E=    -120.026895152152     t=      676.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11078 E=    -118.920976974296     steps=  126 RMS= 0.54081E-02 Markov E=    -120.026895152152     t=      676.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11079 E=    -119.713060687412     steps=  145 RMS= 0.79430E-02 Markov E=    -120.026895152152     t=      676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11080 E=    -120.023945653434     steps=  135 RMS= 0.75306E-02 Markov E=    -120.026895152152     t=      676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11081 E=    -119.709873143461     steps=   64 RMS= 0.57437E-02 Markov E=    -120.023945653434     t=      677.0
guidesymopt> initial guidesym value for identity orientation=    -20.58587171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35415722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08047637     iterations=    10 aa     -1.71614         1.37561        0.106239    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35415722     iterations=    17 aa     -2.07704       -0.758666       -0.663886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.08047637     iterations=    18 aa     0.702182         2.37314        -1.11925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08047637     iterations=    13 aa    -0.237813E-01    -1.05151        -1.51023    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35415722     iterations=    16 aa    -0.719118        -2.03227        0.355432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43636170     iterations=    11 aa      2.12583        -1.07304         1.44378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04703422     iterations=     8 aa    -0.962911       -0.925407         2.47499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63798978     iterations=     6 aa    -0.944651E-01    -1.78771         1.91670    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82450147     iterations=     8 aa    -0.403366         2.04204        0.887398    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35415722     iterations=    12 aa     -1.06078         3.19836        -1.52505    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35415722     iterations=    17 aa    -0.580512         1.09217         2.03346    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35415722     iterations=     9 aa      1.60638        -1.99498         1.36734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35806427     iterations=     8 aa     -1.27326        -1.43471        -1.63158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63798978     iterations=    11 aa    -0.209437E-01    -1.81763         1.97370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04703422     iterations=    21 aa      1.94766         1.72824         1.34545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74375784     iterations=     9 aa     0.581959        -1.28487         2.72267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69246987     iterations=    12 aa     0.641349       -0.589007E-01    -2.36730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17211854     iterations=    19 aa     0.370164        -1.06096         1.72339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90936829     iterations=    10 aa      2.26020        -1.68956       -0.938582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38884787     iterations=    12 aa     0.513342        0.643429        -2.37510    
guidesymopt> BEST orientation guidesym value     -21.35415722     for aa     -1.060779622         3.198362468        -1.525048229     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7098731     RMS=    0.5743702373E-02
guidesymcheck> mean and sd:         0.3919434056        0.2950368637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5943390768        1.5943390768       -3.3716199337
guidesymcheck> mean and sd:         0.4110873937        0.3115539489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4707317427        1.7978270639       -3.8411672041
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11082 E=    -119.954736205386     steps=   72 RMS= 0.73562E-02 Markov E=    -119.709873143461     t=      677.0
guidesymopt> initial guidesym value for identity orientation=    -20.32032450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37685494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75351077     iterations=    12 aa    -0.442558         1.13889         2.46207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43967456     iterations=    20 aa     0.972381        -1.41587        -1.38068    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91947207     iterations=    17 aa     -2.36486        0.916307E-01    0.798991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73389687     iterations=    11 aa     0.204242         1.07934         1.22035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20669609     iterations=     9 aa     0.305124        0.571124        -2.38878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46012492     iterations=    10 aa    -0.731464        0.973233E-01    -1.49503    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91947207     iterations=    24 aa     -2.39824       -0.131014        0.886098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37685494     iterations=    15 aa    -0.316051E-01   -0.673164E-01    -2.25050    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95807864     iterations=    14 aa     -2.85855        0.967303         1.60105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91947207     iterations=    12 aa      1.04326        0.186059         1.80439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60690397     iterations=     9 aa     0.512734         1.44028       -0.369722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75351077     iterations=    24 aa     -2.33290        0.189808       -0.704586    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96418700     iterations=    12 aa      1.23479       -0.577892        -2.42007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43404634     iterations=    10 aa    -0.177219        0.505562         1.49483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37685494     iterations=    11 aa     0.734362E-01    0.481118E-01     2.92694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20669609     iterations=     8 aa     0.498085        0.541532        -2.87162    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96418700     iterations=    13 aa     -1.35341        -1.65052       -0.481687E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91947207     iterations=    11 aa    -0.502136E-02   -0.998330        -1.42870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72293421     iterations=    17 aa    -0.921031        0.192328E-01     1.25624    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96418700     iterations=     8 aa     -2.38671        0.427591        -1.19241    
guidesymopt> BEST orientation guidesym value     -20.96418700     for aa     -2.386714193        0.4275905082        -1.192411624     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9547362     RMS=    0.7356160860E-02
guidesymcheck> mean and sd:         0.4404150401        0.3473620269 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.5074070173        1.5074070173       -3.5437727447
      61        1.5244841805        1.5244841805       -2.8465270232
guidesymcheck> suggest replacing atom       61 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11083 E=     -120.0171084165 steps=   55 RMS= 0.76322E-02                               t=      677.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11084 E=     -119.2241946789 steps=   65 RMS= 0.64149E-02                               t=      677.1
guidesymcheck> mean and sd:         0.4520005288        0.3628337050 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.9547362     to     -120.0171084    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11085 E=    -119.421882468525     steps=   83 RMS= 0.70103E-02 Markov E=    -120.017108416539     t=      677.2
guidesymopt> initial guidesym value for identity orientation=    -20.46756368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18522633    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89731367     iterations=    12 aa    -0.286088        -1.11245        -1.90230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89731367     iterations=     9 aa     -2.35244       -0.531265         1.05950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74469731     iterations=     8 aa      2.57254       -0.503207       -0.693195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91416621     iterations=    10 aa     -1.02458       -0.664458         2.14134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92016563     iterations=    12 aa     0.927880        -1.21853        -2.73900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89731367     iterations=    16 aa     -2.08138        -1.72437         1.40534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92016563     iterations=    11 aa     -2.20579        0.875244        -1.13526    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18522633     iterations=    20 aa     -2.18028         1.73715        -1.47700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89731367     iterations=    12 aa     0.723360       -0.636815        0.998659E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28896661     iterations=    13 aa     0.860019        0.455169        0.843753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49895756     iterations=    17 aa      1.71856        -2.27956        0.655254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98003296     iterations=    10 aa     -1.20698        0.365007        -2.24986    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18522633     iterations=     7 aa     0.456024        -2.29220        0.934475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89731367     iterations=    13 aa     -2.02350        0.884322        0.410982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41030989     iterations=     6 aa      1.98588         1.85459        0.810585    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18522633     iterations=    13 aa    -0.674248         1.04778         2.21655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98003296     iterations=    10 aa    -0.389313       -0.904208        0.380109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91416621     iterations=     9 aa      1.74343         2.06953         1.42466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26879687     iterations=    17 aa    -0.272276        -2.74064       -0.508721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42796729     iterations=    12 aa     0.256790E-01   -0.803703        -1.96489    
guidesymopt> BEST orientation guidesym value     -21.18522633     for aa     -2.180277566         1.737147601        -1.476995083     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0171084     RMS=    0.7010284998E-02
guidesymcheck> mean and sd:         0.4029427223        0.3267448649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.0922167117        2.0922167117       -3.5296141042
guidesymcheck> mean and sd:         0.4074886343        0.3007863450 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.3251237034        1.9320844916       -3.5475107028
      53        1.3706475465        1.7157613864       -3.5698729452
guidesymcheck> suggest replacing atom       53 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11086 E=     -119.6413898534 steps=  112 RMS= 0.78956E-02                               t=      677.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11087 E=     -118.8827298294 steps=   75 RMS= 0.78981E-02                               t=      677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11088 E=    -119.927019421754     steps=   90 RMS= 0.76644E-02 Markov E=    -120.017108416539     t=      677.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.37678754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09519112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31485952     iterations=     9 aa    -0.636691         1.79309       -0.497200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54342451     iterations=    25 aa      1.84471        -1.02867        0.110172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25211812     iterations=     8 aa    -0.384775         2.17909        -1.37713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67506121     iterations=     8 aa    -0.545136        0.967899         2.46379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86353840     iterations=     9 aa     -2.34926       -0.950219         1.11540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12381688     iterations=     9 aa      1.24923        -1.04912        0.705926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25211812     iterations=    16 aa    -0.575029         2.08331        -1.27313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04767462     iterations=    15 aa      2.32664         1.13033        0.394979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20584890     iterations=    18 aa     -1.28300        0.414414         2.21905    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09519112     iterations=    15 aa     -1.05841        -1.84208        0.100735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11410581     iterations=    11 aa     -2.27889       -0.821173        0.309519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62033902     iterations=    13 aa     0.528566         2.07251        0.789157    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09519112     iterations=    19 aa     0.423346        0.932250        0.328624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17165074     iterations=    12 aa      1.47851       -0.439143        -1.15844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12381688     iterations=     9 aa     0.722648        -1.41249        0.867088E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59409195     iterations=    12 aa     -3.13238         1.14289        0.893608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86353840     iterations=    25 aa     -1.85902       -0.615361        -3.53108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36485364     iterations=    12 aa    -0.249905         1.48628        0.887217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12231843     iterations=     6 aa     -1.27168        -2.01242        0.987421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27340166     iterations=     8 aa     0.842367         1.32292       -0.673385    
guidesymopt> BEST orientation guidesym value     -21.09519112     for aa     0.7552729002        0.6950642823       -0.4017280487     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9270194     RMS=    0.7664381191E-02
guidesymcheck> mean and sd:         0.4694862362        0.4413389703 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.3928373200        2.3928373200       -3.5684326395
guidesymcheck> mean and sd:         0.4391828394        0.3938184835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.3928373200        4.7856746400       -3.5684326395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11089 E=    -120.137009637403     steps=   85 RMS= 0.70328E-02 Markov E=    -119.927019421754     t=      677.5
guidesymopt> initial guidesym value for identity orientation=    -20.63273538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18494661    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18494661     iterations=    12 aa    -0.792163       -0.458293       -0.560899    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18494661     iterations=    40 aa      2.36728        -1.10074        -1.20443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14240257     iterations=    17 aa     0.657086       -0.590532       -0.170624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89451363     iterations=     8 aa    -0.664856        0.794329       -0.469237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32054096     iterations=    15 aa      1.23627        -1.24394        0.995319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57929713     iterations=    10 aa     -1.81244        -2.68512       -0.553426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14240257     iterations=    10 aa     -1.88145         1.25198        0.572081E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23190308     iterations=    10 aa     -1.26244        -1.70795       -0.348775E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89451363     iterations=    14 aa      2.10056         1.22652         1.24653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89451363     iterations=    17 aa    -0.253758        -2.37247        -1.17228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58660975     iterations=    12 aa    -0.223778        -1.80551         1.87678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89451363     iterations=    13 aa     0.618906         1.27302        -2.48147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89451363     iterations=    20 aa      2.19112        0.834569         1.09595    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23190308     iterations=    10 aa     0.276258        0.998515        0.614240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14240257     iterations=    11 aa     0.966153        0.450782         1.98853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40852215     iterations=     8 aa      1.12092        -1.38185         1.13502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18494661     iterations=    12 aa     0.172487         2.33454        0.705155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40960945     iterations=    14 aa      1.35351        0.899179        -1.13493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18494661     iterations=     9 aa    -0.630095       -0.645812       -0.524945E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23190308     iterations=    19 aa     0.730479        -2.20887         1.03790    
guidesymopt> BEST orientation guidesym value     -21.23190308     for aa     0.7304792326        -2.208869547         1.037896355     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1370096     RMS=    0.7032848700E-02
guidesymcheck> mean and sd:         0.4027669626        0.2746237261 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4180984401        0.3082162554 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11090 E=    -119.285170887257     steps=  106 RMS= 0.72976E-02 Markov E=    -120.137009637403     t=      677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11091 E=    -120.291215639543     steps=  106 RMS= 0.79293E-02 Markov E=    -120.137009637403     t=      677.6
guidesymopt> initial guidesym value for identity orientation=    -20.55835268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92373646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32309328     iterations=    11 aa     0.281754        -1.56996         2.20973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49809696     iterations=    23 aa      1.10137       -0.536304         1.29961    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02781259     iterations=    16 aa    -0.562781         1.05691         1.94358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47232595     iterations=     9 aa      2.77572        0.126965        0.135874    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03400077     iterations=    10 aa     0.974956        0.417495E-01     1.27462    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03400077     iterations=    11 aa     0.467795         2.47903        -1.09963    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03400077     iterations=    10 aa     0.898602       -0.229785        0.733866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02781259     iterations=     9 aa      1.50779        -2.01040         1.28583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22460256     iterations=     9 aa     0.627100E-01     1.49904         2.68798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47232595     iterations=    15 aa      2.71925       -0.523272        0.139093E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02781259     iterations=    20 aa     -1.02655        0.930769         2.52575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92373646     iterations=    15 aa      1.98057        -2.08001        -1.40987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92373646     iterations=    17 aa      1.45315         1.68821        0.367511E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77915354     iterations=     9 aa      2.24281        0.105492E-01    0.741386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77915354     iterations=    12 aa      2.21798       -0.144332        0.665991    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03400077     iterations=    13 aa     -2.06912        0.882956        0.261873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32309328     iterations=     9 aa     -1.25062        0.506073        -1.40810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33533134     iterations=     7 aa     -1.02024        -1.39826       -0.825499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29175290     iterations=     7 aa     0.379994        -2.17477        0.136901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77915354     iterations=     9 aa     -1.09567       -0.444075         1.86495    
guidesymopt> BEST orientation guidesym value     -21.03400077     for aa     -2.069116048        0.8829563870        0.2618733306     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2912156     RMS=    0.7929304303E-02
guidesymcheck> mean and sd:         0.4219693112        0.3405384862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.9796915600        1.9796915600       -3.4736247544
guidesymcheck> mean and sd:         0.4431977954        0.3866920834 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.7826192871        2.1544538496       -3.4462553195
      53        1.9955319001        3.4104598629       -3.5517906256
guidesymcheck> suggest replacing atom       53 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11092 E=     -120.2942284733 steps=   83 RMS= 0.49675E-02                               t=      677.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11093 E=     -119.5531522743 steps=   68 RMS= 0.75014E-02                               t=      677.7
guidesymcheck> new minimum improves the energy from     -120.2912156     to     -120.2942285    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11094 E=    -120.295134913429     steps=   76 RMS= 0.48991E-02 Markov E=    -120.294228473262     t=      677.8
guidesymopt> initial guidesym value for identity orientation=    -20.58489831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91558728    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04266523     iterations=    12 aa    -0.519165         2.26302       -0.737322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42166999     iterations=     8 aa    -0.156948        -1.83186         1.75570    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08374748     iterations=    15 aa    -0.555236       -0.766140        0.219933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42166999     iterations=    14 aa      1.36053        -1.34850        -1.64511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73430025     iterations=    12 aa     -2.21421         1.30415        -1.22572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36550425     iterations=    10 aa    -0.829230       -0.159309         2.50239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64513309     iterations=    38 aa      2.48467        -2.02858        0.294852E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36550425     iterations=     9 aa     -2.48795        -1.54455       -0.949050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91558728     iterations=     8 aa      1.44138        -2.00788         1.32007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91119524     iterations=    10 aa      2.25432        0.655676         1.02469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73430025     iterations=    12 aa     0.833775E-01     1.02698         1.44079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91119524     iterations=    20 aa    -0.766422        0.638606       -0.876166E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54277967     iterations=    13 aa      1.79569         1.40979        -1.40439    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08374748     iterations=     9 aa    -0.903943       -0.362110       -0.818803    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08374748     iterations=    14 aa     0.590577E-01     2.31554        0.780274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91558728     iterations=    13 aa     -1.18550        -1.74304        0.237299E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91558728     iterations=    28 aa     -2.32722         1.25961        -1.49594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04266523     iterations=    12 aa     -2.22175        -1.19977         1.15370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46816876     iterations=     9 aa     0.132507        -1.66913        0.226572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30818377     iterations=     8 aa     0.284874        -2.72418        -1.19219    
guidesymopt> BEST orientation guidesym value     -21.08374748     for aa    -0.9039432521       -0.3621104544       -0.8188029849     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2951349     RMS=    0.4899068762E-02
guidesymcheck> mean and sd:         0.4325081893        0.3329126980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.9569356346        1.9569356346       -2.6974734808
guidesymcheck> mean and sd:         0.4248425570        0.3453806220 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6728491294        1.8108243780       -3.2422376330
       1        2.0701879350        2.1256479069       -2.7544544964
guidesymcheck> suggest replacing atom        1 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11095 E=     -119.7320267999 steps=   60 RMS= 0.60889E-02                               t=      677.9
guidesymcheck> suggest replacing atom       20 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11096 E=     -119.7976226083 steps=  103 RMS= 0.77766E-02                               t=      677.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11097 E=    -120.008488057699     steps=  119 RMS= 0.66499E-02 Markov E=    -120.295134913429     t=      678.0
guidesymopt> initial guidesym value for identity orientation=    -20.41208528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22613858    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28490943     iterations=    12 aa     -2.29244        0.240144        0.608113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32354203     iterations=     9 aa      1.52791       -0.374933       -0.106902    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28490943     iterations=     8 aa     -2.34473       -0.858089E-01    0.748589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18438485     iterations=     9 aa     -2.71816        0.698778         1.09329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.22076171     iterations=     7 aa    -0.815944         2.30897         1.10885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39067302     iterations=     7 aa    -0.786677        0.487345       -0.969416    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28490943     iterations=     9 aa     -2.35586       -0.540571        0.925705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11856076     iterations=    12 aa     -2.56192         1.35318        0.523048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21189135     iterations=    13 aa    -0.354772       -0.104312       -0.524905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64302826     iterations=    10 aa     0.997089       -0.696164E-01    -2.27997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22613858     iterations=    12 aa     0.913701         1.15881        -2.73709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50999837     iterations=     9 aa    -0.696393       -0.104706        -1.18458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80555002     iterations=     6 aa    -0.481138E-01     2.13508        0.566502    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28490943     iterations=    13 aa     -1.16041        -2.84189         1.43985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22613858     iterations=    10 aa    -0.828946        0.542269        0.195472    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28490943     iterations=     8 aa    -0.210660         2.37109       -0.841441    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22732284     iterations=     8 aa      1.10151        0.296163E-01     2.49810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51893252     iterations=    20 aa      2.52003         1.95657        0.859543E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47380210     iterations=     9 aa    -0.547579        -1.25171       -0.965577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47380210     iterations=     8 aa     0.855502         1.72765       -0.849338    
guidesymopt> BEST orientation guidesym value     -21.28490943     for aa     -2.344729164       -0.8580887047E-01    0.7485892760     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0084881     RMS=    0.6649852572E-02
guidesymcheck> mean and sd:         0.4087371987        0.3511760798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4421039918        0.4324713139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0827898382        2.7272476463       -3.4751441510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11098 E=    -119.890319880289     steps=  126 RMS= 0.67596E-02 Markov E=    -120.008488057699     t=      678.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11099 E=    -119.764864134316     steps=  175 RMS= 0.70127E-02 Markov E=    -120.008488057699     t=      678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11100 E=    -119.285429983623     steps=   79 RMS= 0.68268E-02 Markov E=    -120.008488057699     t=      678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11101 E=    -118.781742670301     steps=   98 RMS= 0.74320E-02 Markov E=    -120.008488057699     t=      678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11102 E=    -119.466327864721     steps=   98 RMS= 0.69798E-02 Markov E=    -120.008488057699     t=      678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11103 E=    -119.324874135504     steps=  134 RMS= 0.73400E-02 Markov E=    -120.008488057699     t=      678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11104 E=    -119.909117269181     steps=   90 RMS= 0.54191E-02 Markov E=    -120.008488057699     t=      678.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11105 E=    -119.695590263613     steps=   99 RMS= 0.70118E-02 Markov E=    -120.008488057699     t=      678.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11106 E=    -118.902870530782     steps=  130 RMS= 0.76876E-02 Markov E=    -120.008488057699     t=      678.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11107 E=    -118.994193568338     steps=   98 RMS= 0.60217E-02 Markov E=    -120.008488057699     t=      678.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11108 E=    -119.757731938071     steps=  113 RMS= 0.48172E-02 Markov E=    -120.008488057699     t=      678.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11109 E=    -119.609078671431     steps=   90 RMS= 0.76484E-02 Markov E=    -120.008488057699     t=      678.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11110 E=    -120.139698816771     steps=  160 RMS= 0.73870E-02 Markov E=    -120.008488057699     t=      678.9
guidesymopt> initial guidesym value for identity orientation=    -20.36388135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15756289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07929933     iterations=     6 aa    -0.659168        -1.03766        -2.52397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00617518     iterations=    15 aa     0.142060         1.00766         1.12917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71208316     iterations=     8 aa     -1.87773         1.22270        0.530798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43580666     iterations=     7 aa      2.16582        0.804225        0.378935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10093017     iterations=     9 aa     0.466429       -0.847880E-01     1.61279    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96782355     iterations=    18 aa    -0.445139        0.945425       -0.934676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88782495     iterations=     9 aa     0.662568        -1.37507       -0.991759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96782355     iterations=     9 aa    -0.662649        0.764736       -0.436153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96782355     iterations=    12 aa     0.195284        -2.30706       -0.968662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38619410     iterations=    10 aa      2.41994       -0.107670E-01    -1.65530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15131263     iterations=     8 aa     -1.25106        -1.47338        -1.82618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38619410     iterations=     8 aa     -1.88156         1.26255         1.45072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07929933     iterations=    15 aa     -1.63892         1.53961       -0.300523E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07929933     iterations=    10 aa     0.523136       -0.730472       -0.369075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15131263     iterations=     9 aa    -0.383119         1.54449       -0.437694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36897603     iterations=    10 aa     -1.58343        0.270930        -1.30138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44615497     iterations=    11 aa      2.09500         1.89873       -0.719791E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00617518     iterations=    10 aa     -2.11108       -0.734970       -0.537520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34929647     iterations=    12 aa     -1.41621       -0.984638        -1.56703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77216818     iterations=    11 aa    -0.561142        0.710827         2.23746    
guidesymopt> BEST orientation guidesym value     -21.15756289     for aa     -1.194297319        0.7857301350        -2.591112279     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1396988     RMS=    0.7386967398E-02
guidesymcheck> mean and sd:         0.4393665196        0.3243164700 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4278790939        0.3496307826 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0972999974        3.2687381072       -3.4415734945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11111 E=    -120.004908812544     steps=   83 RMS= 0.75874E-02 Markov E=    -120.139698816771     t=      678.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11112 E=    -119.802474556258     steps=  136 RMS= 0.68417E-02 Markov E=    -120.139698816771     t=      679.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11113 E=    -119.022892505614     steps=   73 RMS= 0.72448E-02 Markov E=    -120.139698816771     t=      679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11114 E=    -119.433455677117     steps=   96 RMS= 0.79899E-02 Markov E=    -120.139698816771     t=      679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11115 E=    -119.020708358868     steps=  126 RMS= 0.70036E-02 Markov E=    -120.139698816771     t=      679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11116 E=    -119.255795880420     steps=  177 RMS= 0.63994E-02 Markov E=    -120.139698816771     t=      679.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11117 E=    -119.513530138674     steps=  103 RMS= 0.58527E-02 Markov E=    -120.139698816771     t=      679.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11118 E=    -120.162339492080     steps=   70 RMS= 0.68980E-02 Markov E=    -120.139698816771     t=      679.4
guidesymopt> initial guidesym value for identity orientation=    -20.17717224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70659413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48229902     iterations=    19 aa      2.21449        -1.76663         1.08788    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70659413     iterations=    22 aa     -2.36334        0.307412        -1.11822    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70659413     iterations=    17 aa      1.02569        0.293802        -1.11550    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98146537     iterations=    12 aa     0.172614         1.14846        -1.94964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51702227     iterations=    10 aa     -1.25297        0.366662         2.86664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17910910     iterations=    12 aa      1.10369       -0.841040        -1.35485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70659413     iterations=    17 aa     -2.12626       -0.635084       -0.691063    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98146537     iterations=    13 aa    -0.877616        0.415455        0.375879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93385605     iterations=    11 aa     0.848200       -0.428453        0.370492    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39023336     iterations=    12 aa    -0.706909       -0.669946       -0.273790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13119898     iterations=    15 aa     -1.27026       -0.757683        -2.00240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17697633     iterations=    15 aa     -1.68171        -2.45172        0.785606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93385605     iterations=    12 aa     0.650817       -0.688533       -0.268733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70659413     iterations=     7 aa     -2.09506       -0.703105       -0.654204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01268643     iterations=    14 aa      1.30028        0.984116        0.498440E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32260757     iterations=    10 aa     -1.96655         1.12405         1.51881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33084098     iterations=     9 aa      2.18528        0.119624         2.28444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48229902     iterations=    10 aa    -0.534946        0.750688         2.16117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21948827     iterations=     7 aa     0.835269       -0.818454        -2.38680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70659413     iterations=    16 aa     0.511883        -2.26940         1.00328    
guidesymopt> BEST orientation guidesym value     -21.39023336     for aa    -0.7069088014       -0.6699457756       -0.2737898852     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1623395     RMS=    0.6897955764E-02
guidesymcheck> mean and sd:         0.3677815066        0.3293544843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4534087132        1.4534087132       -3.5454444026
guidesymcheck> mean and sd:         0.3864982932        0.3940234232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.5327234820        3.9861321952       -3.5454444026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11119 E=    -120.163160244114     steps=   57 RMS= 0.72951E-02 Markov E=    -120.162339492080     t=      679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11120 E=    -118.598146338197     steps=  152 RMS= 0.58320E-02 Markov E=    -120.163160244114     t=      679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11121 E=    -120.181587092946     steps=  112 RMS= 0.69561E-02 Markov E=    -120.163160244114     t=      679.6
guidesymopt> initial guidesym value for identity orientation=    -19.95445273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56816629    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87750160     iterations=    11 aa     -1.17962       -0.699512E-02    -1.58944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02905878     iterations=     6 aa     0.963933         2.35696        0.223856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57039300     iterations=    15 aa     -1.80564        -1.28180       -0.212211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43443343     iterations=    17 aa      1.12629        -1.94556       -0.246462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43443343     iterations=    14 aa    -0.176528        0.935691        -1.04990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97338237     iterations=    13 aa     0.390331E-02   -0.355925E-01   -0.411511    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98559498     iterations=    23 aa     -1.03707         1.96488       -0.422809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02159799     iterations=    15 aa    -0.161414         1.16817        -2.55459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56816629     iterations=    10 aa     -1.01679        0.363149E-01     1.04027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57039300     iterations=     8 aa     -2.39321        0.527120        -1.05792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02210778     iterations=    12 aa    -0.681547E-01    0.217208       -0.351856    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98559498     iterations=    17 aa    -0.277589        -1.12619        -2.01028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02210778     iterations=    14 aa      2.78673         1.39852        0.354538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87750160     iterations=    29 aa     -1.23350        0.240207        -1.93283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87750160     iterations=    11 aa     0.615644        -1.14417         2.08524    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98559498     iterations=    11 aa     0.751901       -0.584588        0.854353E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18478364     iterations=     7 aa      2.21117        0.247045        -2.10502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09901614     iterations=     9 aa     0.430731         1.97298         1.85892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04416353     iterations=    16 aa      2.84564       -0.899566       -0.492158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13981508     iterations=    12 aa      1.81457        -1.19373       -0.370926    
guidesymopt> BEST orientation guidesym value     -20.98559498     for aa     0.7519010858       -0.5845881247        0.8543533145E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1815871     RMS=    0.6956089885E-02
guidesymcheck> mean and sd:         0.4513526270        0.4462649340 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.0248563565        2.0248563565       -3.4325645260
      32        2.1463269413        2.1463269413       -3.6025347082
guidesymcheck> suggest replacing atom       32 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11122 E=     -120.1795418788 steps=   42 RMS= 0.72890E-02                               t=      679.7
guidesymcheck> suggest replacing atom       53 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11123 E=     -119.4689562374 steps=   77 RMS= 0.78271E-02                               t=      679.7
guidesymcheck> mean and sd:         0.4171749654        0.3666281570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6038940965        2.4881940598       -3.3881131251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11124 E=    -119.739260771941     steps=  109 RMS= 0.66346E-02 Markov E=    -120.181587092946     t=      679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11125 E=    -118.070676293998     steps=   71 RMS= 0.69385E-02 Markov E=    -120.181587092946     t=      679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11126 E=    -120.105800178130     steps=  123 RMS= 0.77232E-02 Markov E=    -120.181587092946     t=      679.9
guidesymopt> initial guidesym value for identity orientation=    -19.94513294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67717424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47896909     iterations=    28 aa      2.04003       -0.747981        0.544137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13677190     iterations=    12 aa     -1.73714         1.36012        -1.32352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47896909     iterations=    23 aa      2.17092         1.45154         1.43832    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72617868     iterations=    13 aa      1.63030         1.40729       -0.391736E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67717424     iterations=    11 aa     0.929272        0.386678       -0.643545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35015494     iterations=    19 aa     0.933411        -1.13436        -1.63639    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72617868     iterations=    18 aa     0.820788        -1.13222         2.57796    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72617868     iterations=    18 aa      1.89035        -2.00856        -1.48564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47896909     iterations=    37 aa     0.376433         1.16186        -1.91624    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72617868     iterations=     8 aa    -0.750120       -0.643590       -0.674667E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87270266     iterations=    16 aa     0.839874       -0.511735        0.342987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47896909     iterations=    11 aa    -0.892238        0.518273        0.529002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67717424     iterations=    11 aa    -0.608872        -2.13803        0.623022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99701219     iterations=    11 aa      2.75290        -1.11450        0.168320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11834755     iterations=    12 aa     0.877097        -1.32074        0.873211    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87270266     iterations=    19 aa    -0.599904         2.15463       -0.637660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98770510     iterations=    10 aa    -0.584762        -3.23530        0.553011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13677190     iterations=     9 aa     -1.42068        -1.35890        0.494798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67717424     iterations=    12 aa    -0.355797         1.15614         2.02710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97700218     iterations=    10 aa      1.03737        -1.36980       -0.469608    
guidesymopt> BEST orientation guidesym value     -20.87270266     for aa    -0.5999040283         2.154633403       -0.6376599297     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1058002     RMS=    0.7723185322E-02
guidesymcheck> mean and sd:         0.4516584369        0.3653085611 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4822111261        0.4259774617 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.9781283319        2.0823310716       -3.5137337690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11127 E=    -119.282523148844     steps=   66 RMS= 0.71202E-02 Markov E=    -120.105800178130     t=      680.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11128 E=    -119.640785557324     steps=  153 RMS= 0.74332E-02 Markov E=    -120.105800178130     t=      680.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11129 E=    -120.263749985045     steps=  198 RMS= 0.76011E-02 Markov E=    -120.105800178130     t=      680.2
guidesymopt> initial guidesym value for identity orientation=    -20.02620640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11647181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96353157     iterations=    16 aa     -1.43461        0.379062       -0.602895    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11647181     iterations=    14 aa     -2.24126        -2.18636       -0.200642    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43111908     iterations=     8 aa      1.19212         1.77864       -0.314826E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38912375     iterations=    20 aa    -0.524386E-01    -1.03000         1.45526    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70392769     iterations=    20 aa    -0.846029        -1.16639        -2.58579    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70392769     iterations=    19 aa      2.69549         1.47282        -1.60531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80575451     iterations=     9 aa     -1.36438        0.598515        0.165655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11647181     iterations=     9 aa    -0.525887E-01    0.119260       -0.649942    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70392769     iterations=     9 aa     -1.74062         1.23185        0.136102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97246938     iterations=    16 aa      1.32128       -0.618731       -0.572644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25736447     iterations=    13 aa      2.29445         1.06002         1.27632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20517016     iterations=    13 aa      1.07100        0.102754       -0.989051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38912375     iterations=    14 aa     -1.04720        0.585971        -2.25179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43111908     iterations=    12 aa      2.38009        -1.26410        -1.46908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20517016     iterations=    24 aa      1.70489        -2.16823         1.55553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25736447     iterations=    13 aa     -1.08900       -0.580396E-02     1.47507    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70392769     iterations=    17 aa     -2.00894        -1.71357         1.45050    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70392769     iterations=     8 aa     -2.21253        0.213153        0.731021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20517016     iterations=    14 aa     -1.29093        -1.69697        0.331969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25736447     iterations=     7 aa    -0.731754        0.655669        0.135130    
guidesymopt> BEST orientation guidesym value     -20.70392769     for aa     -2.008939912        -1.713571656         1.450501202     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2637500     RMS=    0.7601110186E-02
guidesymcheck> mean and sd:         0.4743092106        0.3948863074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6647883671        1.6647883671       -3.2449543503
guidesymcheck> mean and sd:         0.4944713522        0.4692059965 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.1005521721        3.7653405391       -3.2449543503
      12        2.5002057389        3.0398052994       -3.5728589944
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11130 E=     -119.4892987707 steps=   74 RMS= 0.69355E-02                               t=      680.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11131 E=     -119.4835362134 steps=   71 RMS= 0.74768E-02                               t=      680.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11132 E=    -120.208333517752     steps=  132 RMS= 0.67670E-02 Markov E=    -120.263749985045     t=      680.4
guidesymopt> initial guidesym value for identity orientation=    -20.58490094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63736668    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78486433     iterations=     9 aa     -1.73582        0.953429       -0.612936    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85320724     iterations=    13 aa      2.30660       -0.652630        -1.27763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78486433     iterations=    13 aa     0.884995         1.05066         1.56604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53893422     iterations=    10 aa     0.455752        0.706382       -0.165991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35401637     iterations=    13 aa    -0.930677        -1.59078        -1.13552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78486433     iterations=    15 aa     -1.17518        -1.85807         1.31705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63736668     iterations=    22 aa      2.76304         1.44959        0.789436E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85320724     iterations=    10 aa     0.452636        -1.18807         1.90177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63736668     iterations=     8 aa    -0.485692E-01    0.257490E-01    0.434090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76716161     iterations=    14 aa     -1.54493         1.54043        0.132227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53893422     iterations=     7 aa     0.423718        0.725147       -0.828977E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76716161     iterations=    14 aa     -1.11906         1.87387       -0.150371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63736668     iterations=    12 aa    -0.618928E-01   -0.168865E-01     1.94130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76716161     iterations=    15 aa    -0.163611        -1.06001        -1.50612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53893422     iterations=     9 aa     -1.00089        0.673330         2.68707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04933948     iterations=    10 aa     -1.40432         1.30017        -1.75391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68526506     iterations=    14 aa     -1.92529         1.81717        -1.40529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68526506     iterations=    20 aa     0.192066         1.05465         1.33005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35401637     iterations=     9 aa      1.30466         1.12227        -1.75763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63736668     iterations=     7 aa     0.243527E-01    0.664498E-01    -2.43425    
guidesymopt> BEST orientation guidesym value     -20.85320724     for aa      2.306596551       -0.6526297155        -1.277633304     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2083335     RMS=    0.6766992259E-02
guidesymcheck> mean and sd:         0.4698051513        0.3612889981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0726720367        2.0726720367       -2.9944166961
guidesymcheck> mean and sd:         0.4737964014        0.3631459011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8387345894        2.4295202759       -3.5857024228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11133 E=    -119.681665591157     steps=   91 RMS= 0.74537E-02 Markov E=    -120.208333517752     t=      680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11134 E=    -120.208315752719     steps=   90 RMS= 0.77886E-02 Markov E=    -120.208333517752     t=      680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11135 E=    -117.933048752827     steps=  137 RMS= 0.68215E-02 Markov E=    -120.208315752719     t=      680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11136 E=    -119.769913240527     steps=   62 RMS= 0.72833E-02 Markov E=    -120.208315752719     t=      680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11137 E=    -120.208347371286     steps=   77 RMS= 0.71054E-02 Markov E=    -120.208315752719     t=      680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11138 E=    -119.187378823407     steps=  124 RMS= 0.64766E-02 Markov E=    -120.208347371286     t=      680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11139 E=    -119.693038851755     steps=  105 RMS= 0.60353E-02 Markov E=    -120.208347371286     t=      680.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11140 E=    -120.070608197346     steps=   93 RMS= 0.75524E-02 Markov E=    -120.208347371286     t=      680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11141 E=    -119.786204821788     steps=   67 RMS= 0.69949E-02 Markov E=    -120.208347371286     t=      680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11142 E=    -119.315930947911     steps=  114 RMS= 0.79696E-02 Markov E=    -120.208347371286     t=      681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11143 E=    -120.212467988575     steps=   85 RMS= 0.62454E-02 Markov E=    -120.208347371286     t=      681.0
guidesymopt> initial guidesym value for identity orientation=    -20.57357803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62234451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62234451     iterations=     8 aa     -2.19804        -2.24111       -0.791306E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76828901     iterations=    13 aa     -2.41431        0.849088E-01    0.931309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35747243     iterations=    12 aa    -0.128462         1.43315       -0.582075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02101436     iterations=     8 aa     0.481532        0.522063         2.19587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75060200     iterations=     8 aa    -0.316674         2.41060        -1.66385    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76828901     iterations=    11 aa      2.51284         1.46112        -1.41882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41340004     iterations=    15 aa    -0.231487        0.901991        -1.99795    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76828901     iterations=    15 aa     -2.43559       -0.254972E-01    0.971765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36443994     iterations=    13 aa    -0.836403       -0.554580E-02   -0.515950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41340004     iterations=     8 aa      2.10378         1.38787        0.764589    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76828901     iterations=    10 aa    -0.913811       -0.897697        -2.58266    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79947899     iterations=    18 aa    -0.694826         2.41359         1.13972    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84343545     iterations=    12 aa      2.21104        -1.31281        -1.48821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40353046     iterations=    10 aa      1.64560        -1.33838        0.955901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82482341     iterations=    17 aa    -0.815437        0.439372        0.671253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66344879     iterations=    11 aa     -2.21277        0.665022        0.967255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79947899     iterations=    14 aa    -0.806114         2.40440         1.17302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42967502     iterations=    10 aa    -0.618413        -1.36189        -2.75873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79947899     iterations=    14 aa     0.431991        -1.10590         2.22690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18118816     iterations=     9 aa     -2.61908        0.762030        0.285277    
guidesymopt> BEST orientation guidesym value     -20.84343545     for aa      2.211041862        -1.312812262        -1.488214139     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2124680     RMS=    0.6245350756E-02
guidesymcheck> mean and sd:         0.4723633659        0.3681883562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.1128349797        2.1128349797       -3.0147414954
guidesymcheck> mean and sd:         0.4825106918        0.3846107801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.0483169652        2.7061265716       -3.5791323401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11144 E=    -118.531645626453     steps=  146 RMS= 0.70948E-02 Markov E=    -120.212467988575     t=      681.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11145 E=    -120.288414071108     steps=  120 RMS= 0.64355E-02 Markov E=    -120.212467988575     t=      681.2
guidesymopt> initial guidesym value for identity orientation=    -20.66685526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69103874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78293491     iterations=     8 aa      2.25435         1.44222        -1.02791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29605953     iterations=    12 aa     -1.54302        -1.06922         1.49850    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02561397     iterations=    17 aa     0.971733       -0.285263         1.16308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61427382     iterations=    14 aa      1.67341        -1.35317       -0.275679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29605953     iterations=     9 aa    -0.874436        -1.97453        -2.29782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46097294     iterations=    10 aa     0.182237        0.373074        0.610901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71622386     iterations=    19 aa     0.680743E-01    -1.24351         2.38647    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03097314     iterations=    15 aa     -2.23216       -0.433820E-01   -0.737880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42732864     iterations=     7 aa      1.74743       -0.569960        -2.05559    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03097314     iterations=    15 aa    -0.989824         1.18184         2.80295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69103874     iterations=    10 aa    -0.274206E-01   -0.800366E-01     2.93014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02561397     iterations=    13 aa     -1.15830       -0.866362        -2.80999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40962435     iterations=     8 aa     -2.58992       -0.165425        -1.36762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37930608     iterations=    10 aa     0.353629        -1.65432        0.387242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95220092     iterations=    20 aa      2.43918         1.01556         1.29334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02561397     iterations=     6 aa    -0.253748         2.24284       -0.597456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95220092     iterations=    21 aa     -2.37220        -1.55812        -1.42394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57296808     iterations=     9 aa     0.704055        -2.37566        0.714379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74037594     iterations=    11 aa      1.27595        0.160702        0.234187    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26121374     iterations=    11 aa     0.955643         1.92991        0.532078    
guidesymopt> BEST orientation guidesym value     -21.26121374     for aa     0.9556432218         1.929912732        0.5320783798     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2884141     RMS=    0.6435483525E-02
guidesymcheck> mean and sd:         0.4293542714        0.3937756499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1916186663        2.1916186663       -2.7110362950
guidesymcheck> mean and sd:         0.4155050462        0.3703885292 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6416960694        1.9776692626       -3.4179246346
      61        2.0106467531        2.2780709962       -3.1918977944
guidesymcheck> suggest replacing atom       61 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11146 E=     -119.3953588298 steps=   78 RMS= 0.62465E-02                               t=      681.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11147 E=     -118.9887762599 steps=   83 RMS= 0.61700E-02                               t=      681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11148 E=    -119.883950835042     steps=  153 RMS= 0.79068E-02 Markov E=    -120.288414071108     t=      681.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11149 E=    -120.289024446154     steps=   61 RMS= 0.39308E-02 Markov E=    -120.288414071108     t=      681.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11150 E=    -120.121320065658     steps=  165 RMS= 0.74742E-02 Markov E=    -120.289024446154     t=      681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11151 E=    -118.983659185413     steps=   99 RMS= 0.76011E-02 Markov E=    -120.289024446154     t=      681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11152 E=    -120.985924932251     steps=   72 RMS= 0.64089E-02 Markov E=    -120.289024446154     t=      681.7
guidesymopt> initial guidesym value for identity orientation=    -20.65993394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71183970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03043533     iterations=    12 aa      1.61827        -1.54931        0.190417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15975238     iterations=    15 aa     -1.47978        0.595524        0.214532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40798937     iterations=    14 aa      2.19422        -1.82504        0.913609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19315262     iterations=     9 aa     0.677968        -1.17447        0.940081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34286746     iterations=    10 aa     0.347668        0.138223         2.53674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64594259     iterations=     8 aa     -1.30544        -1.61303         1.17328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34286746     iterations=    20 aa     0.379803         2.90666       -0.297044    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03043533     iterations=    28 aa    -0.168880        0.922407       -0.837557    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64594259     iterations=    15 aa     0.258232         1.69773         2.33462    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08809257     iterations=    11 aa    -0.875743        -2.02386        0.547485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71183970     iterations=    10 aa    -0.450014E-01    0.417895E-01   -0.506272    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08809257     iterations=     9 aa    -0.114642         1.14905         1.78690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03043533     iterations=    24 aa      2.43648        0.623339E-02    0.961127    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13635694     iterations=    11 aa      1.03942        0.926583         2.64589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71183970     iterations=     9 aa      2.76302        -1.36290        0.345841E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65035950     iterations=    15 aa     0.310257         1.30963        -2.38087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71183970     iterations=    15 aa    -0.642372E-01   -0.267125E-01     1.77795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08809257     iterations=     8 aa      1.36247        -2.27473         1.41443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26007295     iterations=     6 aa    -0.241710       -0.193042       -0.406213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40028359     iterations=     8 aa     -2.24764        -1.20772        -2.08071    
guidesymopt> BEST orientation guidesym value     -21.13635694     for aa      1.039415601        0.9265829798         2.645886907     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9859249     RMS=    0.6408895250E-02
guidesymcheck> mean and sd:         0.4542053105        0.3831062893 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.7743700261        1.7743700261       -3.7610440533
      58        2.1887571776        2.1887571776       -3.0029587432
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11153 E=     -119.9548078395 steps=   63 RMS= 0.68194E-02                               t=      681.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11154 E=     -120.6040081438 steps=   71 RMS= 0.73835E-02                               t=      681.8
guidesymcheck> mean and sd:         0.4255586531        0.2988884473 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11155 E=    -120.308286772019     steps=   70 RMS= 0.44773E-02 Markov E=    -120.985924932251     t=      681.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11156 E=    -121.045747410239     steps=   77 RMS= 0.49625E-02 Markov E=    -120.985924932251     t=      681.9
guidesymopt> initial guidesym value for identity orientation=    -20.57627961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71367638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03267667     iterations=    16 aa     0.712967        0.988025        -2.45875    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32141638     iterations=    12 aa     -1.38307         1.68514       -0.119651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28800490     iterations=    12 aa     -1.75116       -0.616665        -1.44932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.16276244     iterations=     8 aa      1.94327        -1.88782        -1.48836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03267667     iterations=     7 aa     0.541066        -2.22908       -0.518471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34656913     iterations=     5 aa     -1.95358        -1.05265        -1.44693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04272312     iterations=    12 aa     -1.11634         1.14794         2.90849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36391265     iterations=     9 aa    -0.327658        -2.82711        0.584698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16276244     iterations=    10 aa      2.26019        0.340640E-01   -0.831546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15631504     iterations=     7 aa    -0.650637        0.142605         2.51363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28177407     iterations=     5 aa    -0.145785E-01    -2.47107        -2.18731    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32141638     iterations=    13 aa     -2.14205        0.629796        0.552297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04272312     iterations=    25 aa      1.07147        0.170086E-01    -1.18992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26208382     iterations=     8 aa    -0.983513E-01     1.99734         2.19369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16276244     iterations=    14 aa     -1.07136       -0.989521E-01    -1.19211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04272312     iterations=    28 aa      1.10993       -0.274037        -1.65016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03267667     iterations=    14 aa    -0.443164        -2.38816       -0.925749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03267667     iterations=    19 aa      2.08832       -0.920838        0.460892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16276244     iterations=     6 aa    -0.290396E-01     2.29910        0.938380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19630000     iterations=     7 aa      1.41654       -0.242318        0.529738    
guidesymopt> BEST orientation guidesym value     -21.32141638     for aa     -1.383069083         1.685137863       -0.1196507449     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0457474     RMS=    0.4962485146E-02
guidesymcheck> mean and sd:         0.4051916239        0.3196386912 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4794337940        1.4794337940       -2.9951678326
guidesymcheck> mean and sd:         0.4374214929        0.4082948802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3397162978        3.8191500918       -2.9951678326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11157 E=    -119.105095490886     steps=  212 RMS= 0.70316E-02 Markov E=    -121.045747410239     t=      682.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11158 E=    -120.806954439588     steps=  144 RMS= 0.65950E-02 Markov E=    -121.045747410239     t=      682.1
guidesymopt> initial guidesym value for identity orientation=    -20.47579637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01673544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.51320389     iterations=    11 aa     -2.13514        -1.58396         1.35256    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.51320389     iterations=    14 aa      1.05927         2.32363        -1.24742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01673544     iterations=    12 aa     0.954668        0.330268       -0.680045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10968777     iterations=     7 aa     -2.35805        0.388942         1.82013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15965282     iterations=    11 aa     -1.09970         1.20305       -0.497112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12381594     iterations=    11 aa     -1.62298         2.12834         1.44320    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.51320389     iterations=    12 aa    -0.893516        -1.06865        -2.69150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19247336     iterations=    15 aa     -1.33539        -1.11749       -0.984156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15673033     iterations=     7 aa    -0.747347E-01    -1.43506        0.203170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52347140     iterations=    11 aa     0.709265E-01    0.396545E-01   -0.880113E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12381594     iterations=    12 aa    -0.795356       -0.598960       -0.204977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12381594     iterations=    10 aa     0.450096         2.18787        0.694424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33184906     iterations=     8 aa     0.306641        -1.94578       -0.277054    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.51320389     iterations=     8 aa    -0.371489         2.25372       -0.712694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73779064     iterations=    11 aa     0.691567         1.25842         1.81829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01673544     iterations=    12 aa      1.08230       -0.653491E-01    -1.39272    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.51320389     iterations=     8 aa     0.697620       -0.650124        0.160149E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12381594     iterations=    11 aa      1.47710         1.56028        0.645681E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51320389     iterations=    22 aa     -2.24097        -1.26914         1.27218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15673033     iterations=     7 aa      2.17894        0.784395E-01    -1.85818    
guidesymopt> BEST orientation guidesym value     -21.51320389     for aa      1.059270125         2.323633663        -1.247419644     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8069544     RMS=    0.6595043415E-02
guidesymcheck> mean and sd:         0.3756544926        0.3288158234 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4006118131        0.3882915267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1689768241        3.3693232414       -3.0247384457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11159 E=    -120.255608652780     steps=  108 RMS= 0.57902E-02 Markov E=    -120.806954439588     t=      682.2
guidesymopt> initial guidesym value for identity orientation=    -20.76565833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.08314431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.42728807     iterations=    14 aa    -0.379669       -0.924134        0.788520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.26765158     iterations=     9 aa     0.603577        0.761749        0.222219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.38721807     iterations=    23 aa    -0.449474        0.738527       -0.494080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.26765158     iterations=    16 aa     0.425138        -2.35394         1.03905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.42728807     iterations=     7 aa    -0.391470       -0.917239        0.763691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.42728807     iterations=    11 aa    -0.574609       -0.789082        0.349052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.38721807     iterations=    12 aa     0.711016        0.980363        -2.63433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.38721807     iterations=    11 aa      1.98092        -1.16476        0.237789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.26765158     iterations=    16 aa     -1.28923        -1.75480        0.179546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26765158     iterations=    11 aa     0.990688        0.230440        -1.01162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55945460     iterations=    10 aa    -0.744301E-01     2.36530        -2.21304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.38721807     iterations=    11 aa      2.44341        0.514175        0.937233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.38721807     iterations=    11 aa      2.25383       -0.626326        0.501233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90936497     iterations=    10 aa    -0.531053         1.37602         2.54473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.42728807     iterations=    10 aa      1.66802         1.39061       -0.649238E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91369770     iterations=    13 aa    -0.802567        -1.23038         2.67328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26765158     iterations=    18 aa      1.11747       -0.517482        -2.19024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.26765158     iterations=    14 aa     -2.31581        0.208141E-01   -0.865732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.42728807     iterations=    14 aa    -0.119632        -1.04306         1.28993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36193725     iterations=    11 aa     -1.80229         1.02405         1.72166    
guidesymopt> BEST orientation guidesym value     -22.08314431     for aa      1.077051084        0.6271451532         2.289817119     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2556087     RMS=    0.5790239857E-02
guidesymcheck> mean and sd:         0.3095501338        0.3052258090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4368634278        1.4368634278       -2.9015604880
guidesymcheck> mean and sd:         0.3071620223        0.3003234598 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5749104434        1.6347024619       -3.2129059633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11160 E=    -120.028464623907     steps=   92 RMS= 0.74839E-02 Markov E=    -120.255608652780     t=      682.3
guidesymopt> initial guidesym value for identity orientation=    -20.47205577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29733658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.24769009     iterations=    14 aa     0.217029         1.01283        -1.86827    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29733658     iterations=    26 aa     0.547572        0.726088        0.324695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48513443     iterations=    13 aa     0.504561E-02   -0.278739E-01    0.437318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42804503     iterations=    21 aa     -1.13660         1.03681        -1.50490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73049155     iterations=     7 aa     -1.81615         1.79308        -1.38469    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29733658     iterations=    16 aa     0.869613        0.322869       -0.733625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24769009     iterations=    19 aa    -0.287600        0.863362       -0.889982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.24769009     iterations=    10 aa     -1.01317       -0.364275         2.06211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31285435     iterations=    15 aa     0.284411       -0.749378        -2.78114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24769009     iterations=    15 aa      2.25964       -0.554489        0.553671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14176003     iterations=    11 aa    -0.200980        -1.00123         1.10701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14176003     iterations=    21 aa     -1.10588        0.312314        -1.89875    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.71941152     iterations=    12 aa      1.08692        0.108724         1.59408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.29733658     iterations=    12 aa      1.01968       -0.155244        -1.66348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14176003     iterations=    14 aa     -1.10706        0.335226        -1.93177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24769009     iterations=    13 aa     0.850769        -2.14003       -0.440865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58688515     iterations=    18 aa      2.11499        0.801086       -0.945042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14176003     iterations=     8 aa    -0.380645       -0.913479        0.747727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.29733658     iterations=    13 aa     0.256886        0.913536         1.01437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48513443     iterations=    13 aa    -0.225703E-01   -0.214007E-01    -1.54468    
guidesymopt> BEST orientation guidesym value     -21.71941152     for aa      1.086916050        0.1087240591         1.594079949     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0284646     RMS=    0.7483882455E-02
guidesymcheck> mean and sd:         0.3389944901        0.2878702583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4648288334        1.4648288334       -3.1213663177
guidesymcheck> mean and sd:         0.3444059079        0.3138164736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8883589173        3.3531877507       -3.1213663177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11161 E=    -119.864323767438     steps=   72 RMS= 0.61475E-02 Markov E=    -120.028464623907     t=      682.4
guidesymopt> initial guidesym value for identity orientation=    -20.46661710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59605798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27272990     iterations=     8 aa      1.53104        -1.49013         2.23539    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.59605798     iterations=    12 aa    -0.977387       -0.288555E-01     1.48282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70313685     iterations=    12 aa     0.953493         1.70375         1.25923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.28267358     iterations=    19 aa    -0.406747       -0.911880        0.701992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68440003     iterations=     7 aa     -1.66270         1.52237       -0.983014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28267358     iterations=    16 aa    -0.450292E-01    -1.06826         1.38758    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36572990     iterations=    11 aa     0.458963        -2.42078         1.04818    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.73844010     iterations=     9 aa     -1.69020        -2.39939         1.52684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.28267358     iterations=     9 aa     -1.12151        0.406341        -2.01937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.28267358     iterations=    11 aa     0.554791        -1.13334         2.26145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.36572990     iterations=    12 aa    -0.207313         1.07533         1.89049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70313685     iterations=    14 aa    -0.677192        -1.42963         1.57315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.36572990     iterations=    10 aa    -0.368384E-01     1.04228         1.61205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28267358     iterations=    31 aa      2.23787        -1.23303        -1.29623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.59605798     iterations=     9 aa      2.06121         1.88771         1.31792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.36572990     iterations=    12 aa     0.912206        -1.10013        -2.87410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38168140     iterations=     8 aa     -1.22734        -1.32893        0.252584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.36572990     iterations=    16 aa     0.138574        0.987602         1.29456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48976100     iterations=     8 aa     0.345700E-01     3.09230        0.309944E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46495807     iterations=     8 aa     -1.27527        0.685256       -0.338551    
guidesymopt> BEST orientation guidesym value     -21.73844010     for aa     -1.690204191        -2.399386824         1.526840947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8643238     RMS=    0.6147471478E-02
guidesymcheck> mean and sd:         0.3643587180        0.3335555470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8807227161        1.8807227161       -3.3150231513
guidesymcheck> mean and sd:         0.3621776014        0.3254642867 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.3878199924        2.2175149300       -3.0244556133
      14        1.5043421879        3.3850649040       -3.3150231513
guidesymcheck> suggest replacing atom       14 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11162 E=     -119.3260088739 steps=   71 RMS= 0.75198E-02                               t=      682.5
guidesymcheck> suggest replacing atom       32 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11163 E=     -120.2967765344 steps=   57 RMS= 0.79179E-02                               t=      682.5
guidesymcheck> new minimum improves the energy from     -119.8643238     to     -120.2967765    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11164 E=    -119.704794566695     steps=   97 RMS= 0.74397E-02 Markov E=    -120.296776534435     t=      682.6
guidesymopt> initial guidesym value for identity orientation=    -20.53213775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55286352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49313793     iterations=    15 aa     -1.59696        0.854363         1.95861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28851336     iterations=    10 aa    -0.973104        0.126586E-01     1.39724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57272499     iterations=     6 aa     0.400515         2.06857        0.264368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57332727     iterations=     8 aa     0.812263        -2.02246        -1.79281    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28851336     iterations=    10 aa      2.23693       -0.580974        0.538772    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28851336     iterations=     8 aa    -0.790632        -2.41585        -1.09014    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.85369658     iterations=    10 aa    -0.532470        -1.10848        -2.21479    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.85369658     iterations=    28 aa    -0.398609        -1.11114        -2.03595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16819867     iterations=     9 aa     0.695795        0.562815       -0.112312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.28851336     iterations=     9 aa      2.40674        0.677763         1.02687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20363187     iterations=    12 aa     0.760289        -2.45976        -1.60121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57332727     iterations=     9 aa     0.225110        -2.42621        -2.06606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16819867     iterations=    20 aa      2.39169        -1.79111         1.40794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49313793     iterations=    16 aa     -2.30593        0.328783        -2.04499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54432398     iterations=     9 aa      1.71915       -0.995058        0.574389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16819867     iterations=    11 aa     0.476157        0.769938        0.515403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49313793     iterations=    13 aa     -2.33149        0.436975        -2.08351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37227138     iterations=     9 aa     0.258547        -1.08891         2.76747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55286352     iterations=    10 aa    -0.474281E-01   -0.190678E-01   -0.711465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55286352     iterations=    13 aa    -0.389088E-01   -0.315189E-01   -0.114411    
guidesymopt> BEST orientation guidesym value     -21.85369658     for aa    -0.5324699372        -1.108475616        -2.214794055     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2967765     RMS=    0.7439731241E-02
guidesymcheck> mean and sd:         0.3381403377        0.3930992921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.8178835741        2.8178835741       -2.6573876400
guidesymcheck> mean and sd:         0.3388393546        0.3434639869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1356383099        2.2427015073       -3.5294255174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11165 E=    -120.282861335014     steps=  104 RMS= 0.76129E-02 Markov E=    -120.296776534435     t=      682.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11166 E=    -119.800611394628     steps=   92 RMS= 0.66651E-02 Markov E=    -120.296776534435     t=      682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11167 E=    -119.686258605476     steps=  107 RMS= 0.66729E-02 Markov E=    -120.296776534435     t=      682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11168 E=    -120.288163820381     steps=   66 RMS= 0.72263E-02 Markov E=    -120.296776534435     t=      682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11169 E=    -120.018439696667     steps=   97 RMS= 0.79451E-02 Markov E=    -120.296776534435     t=      682.9
guidesymopt> initial guidesym value for identity orientation=    -20.17235713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15966064    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15966064     iterations=    20 aa     0.236019        -1.02472         1.71549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12330748     iterations=     8 aa      1.07816        0.345289         2.12375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04349433     iterations=     8 aa     -1.92963        -1.16340       -0.191687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27387994     iterations=    12 aa      1.00113         1.83382        -2.13769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79431663     iterations=    12 aa      1.96570        -1.79923         1.63816    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15966064     iterations=    11 aa    -0.421858       -0.819950        0.427574    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15966064     iterations=    21 aa     0.546419         2.20858        0.499754    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15966064     iterations=     7 aa     0.301966        -1.02814         1.82205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12330748     iterations=    10 aa     -1.31232         1.80862       -0.102029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17784506     iterations=     9 aa    -0.992137        0.995419        0.926287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31251935     iterations=     8 aa    -0.919373        -1.08671        -1.48063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86652729     iterations=    20 aa    -0.519488        0.832763       -0.378402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04349433     iterations=    15 aa     -1.13982        -1.96250        0.346936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41694835     iterations=    11 aa     0.386325         2.10177         1.70510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04349433     iterations=     9 aa     0.580226        0.686043        0.276122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04349433     iterations=     9 aa     0.794571        0.428322       -0.421645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86652729     iterations=    28 aa      1.05145        -1.91189       -0.298312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86652729     iterations=    16 aa      1.60792        -1.45382        0.827735E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08786033     iterations=    19 aa    -0.577088        0.963461        0.988766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08786033     iterations=     9 aa     0.692930        -1.97983        0.423810    
guidesymopt> BEST orientation guidesym value     -21.15966064     for aa     0.3019664516        -1.028144029         1.822054498     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0184397     RMS=    0.7945070538E-02
guidesymcheck> mean and sd:         0.4072151150        0.3200056330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4013249138        1.4013249138       -3.2976149232
guidesymcheck> mean and sd:         0.4077888142        0.3502938691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9509354036        2.0227205245       -3.5160588938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11170 E=    -119.134275026219     steps=   95 RMS= 0.73550E-02 Markov E=    -120.018439696667     t=      683.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11171 E=    -120.014457224599     steps=  117 RMS= 0.74360E-02 Markov E=    -120.018439696667     t=      683.0
guidesymopt> initial guidesym value for identity orientation=    -20.19399849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80038826    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07531196     iterations=    15 aa     0.901307         2.02010         2.01907    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09321300     iterations=    12 aa      2.14958        -1.56604        0.654400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14123982     iterations=    11 aa      1.79437         1.44750        0.367987    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82088413     iterations=     8 aa    -0.599924        -2.43928        -1.20001    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90445079     iterations=    14 aa    -0.412537         2.23457       -0.705970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24209828     iterations=    11 aa      1.89101        0.636148        -2.01278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80038826     iterations=    13 aa     0.448842        0.991199        0.651548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22190196     iterations=     7 aa      1.35911         2.78552       -0.314348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24209828     iterations=     7 aa      1.98846       -0.339706         1.87814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80038826     iterations=    10 aa     -2.05651       -0.576211       -0.616676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80038826     iterations=     8 aa     -1.63071        -1.28832       -0.141621    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90445079     iterations=     8 aa     -2.28655        -1.02370         1.20510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16120236     iterations=    12 aa     -1.33780        -1.05599        -1.93168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24335637     iterations=    21 aa    -0.659968E-01    0.507773E-01    0.996747    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90445079     iterations=     9 aa     0.248507         2.36548       -0.991368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80038826     iterations=    21 aa     -2.06496       -0.555128       -0.629005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22190196     iterations=    11 aa     0.222502        0.681368E-01     1.75450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80038826     iterations=    12 aa     -1.81507         2.08928        -1.62968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33705494     iterations=    14 aa      1.79461        -1.04385        0.677498    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02158971     iterations=    15 aa     0.524947         2.22976        0.563075    
guidesymopt> BEST orientation guidesym value     -21.02158971     for aa     0.5249467170         2.229761466        0.5630754183     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0144572     RMS=    0.7435976600E-02
guidesymcheck> mean and sd:         0.4314157873        0.3394030020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4964345531        1.4964345531       -3.7309821627
guidesymcheck> mean and sd:         0.4325753476        0.3496368951 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11172 E=    -119.312598497142     steps=  127 RMS= 0.77506E-02 Markov E=    -120.014457224599     t=      683.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11173 E=    -120.045395263554     steps=   90 RMS= 0.58610E-02 Markov E=    -120.014457224599     t=      683.2
guidesymopt> initial guidesym value for identity orientation=    -20.37896320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98717980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09700502     iterations=    11 aa    -0.726850        0.669606       -0.217014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45061955     iterations=     9 aa      1.15457         1.27734         1.22177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55448956     iterations=    10 aa    -0.401143        -1.58941       -0.483899E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55448956     iterations=    12 aa      1.82861        0.272928        -1.85000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59703682     iterations=     9 aa     -1.60312        -1.39368       -0.521619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44128666     iterations=     9 aa     0.782944         1.85294       -0.938461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06963415     iterations=    13 aa     -1.67512         1.50001        0.427297E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09700502     iterations=    12 aa     -1.00916        -2.39005        -1.35838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06963415     iterations=     9 aa     -1.37447        -2.77778         1.41347    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09700502     iterations=    16 aa    -0.750407        0.641342       -0.148701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06963415     iterations=    10 aa     0.751298       -0.492715        0.353396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45061955     iterations=    17 aa    -0.723485        -1.72427         1.70681    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09700502     iterations=    17 aa    -0.691638        0.709263       -0.315222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34953964     iterations=    14 aa      2.04661       -0.284087         1.88004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40865068     iterations=    12 aa      2.60142        -1.04241       -0.563231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45061955     iterations=    11 aa     -1.29240         1.08075        -1.13927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28972847     iterations=    11 aa     -1.59885       -0.518450E-01   -0.330295    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09700502     iterations=    13 aa     0.505746         1.21993        -2.39123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27730469     iterations=     8 aa    -0.177750        0.381170        -1.36762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06963415     iterations=    13 aa     0.988699        0.262452E-01     1.47627    
guidesymopt> BEST orientation guidesym value     -21.09700502     for aa    -0.6916378929        0.7092631219       -0.3152218251     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0453953     RMS=    0.5860980685E-02
guidesymcheck> mean and sd:         0.4374974134        0.3275314145 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6236452912        1.6236452912       -3.4947543184
guidesymcheck> mean and sd:         0.4732794497        0.4377452820 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.7478846897        3.8574421904       -3.5457298618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11174 E=    -118.903387681009     steps=  112 RMS= 0.70034E-02 Markov E=    -120.045395263554     t=      683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11175 E=    -118.446579488237     steps=  148 RMS= 0.71105E-02 Markov E=    -120.045395263554     t=      683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11176 E=    -119.977374126315     steps=   95 RMS= 0.46160E-02 Markov E=    -120.045395263554     t=      683.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11177 E=    -119.671115952767     steps=  120 RMS= 0.66168E-02 Markov E=    -120.045395263554     t=      683.5
guidesymopt> initial guidesym value for identity orientation=    -20.26483907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66205399    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74861486     iterations=    15 aa     -1.62649        0.597107E-01    0.418883E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.21687937     iterations=    12 aa     0.794304        0.498487       -0.545198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77124822     iterations=     7 aa      1.95825        0.149065        0.337148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41962050     iterations=     9 aa      1.56243        -1.79709        -1.58586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64003667     iterations=     8 aa     0.289819         1.68721       -0.306387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36436279     iterations=    10 aa    -0.183884        0.112869        0.810078    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.66205399     iterations=    20 aa     -1.06396       -0.321077         1.68671    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.66205399     iterations=     9 aa      2.24642        0.864662         1.06669    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.66205399     iterations=    10 aa    -0.991549        0.158466        0.871003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62738800     iterations=    14 aa    -0.458697       -0.281750        -1.02777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02382990     iterations=    11 aa      1.01181        0.711356         2.54512    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.66205399     iterations=    11 aa     -1.14973        -2.37613        -1.36693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64003667     iterations=     8 aa      2.39132        0.170683E-01    -2.09470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21687937     iterations=    14 aa      1.10297       -0.468747        -2.28569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21687937     iterations=    12 aa     0.264211        0.915811        0.806176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74861486     iterations=     9 aa    -0.940044        -1.69073         1.65108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68155717     iterations=     9 aa      1.32911       -0.350206       -0.892369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54242975     iterations=     8 aa     0.946533        -2.17647        -1.83610    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.66205399     iterations=    12 aa    -0.543525E-01    -2.38765        -1.03072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64735388     iterations=     8 aa     -2.14824        -1.70014       -0.157428    
guidesymopt> BEST orientation guidesym value     -21.66205399     for aa    -0.9915490134        0.1584661029        0.8710033757     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6711160     RMS=    0.6616793252E-02
guidesymcheck> mean and sd:         0.3987535289        0.4700318385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.0181395055        3.0181395055       -2.6662989366
guidesymcheck> mean and sd:         0.3802151489        0.3666995659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0882567557        2.2880605637       -3.4454563237
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11178 E=    -119.225511726673     steps=  107 RMS= 0.72680E-02 Markov E=    -119.671115952767     t=      683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11179 E=    -119.209900538810     steps=   89 RMS= 0.71705E-02 Markov E=    -119.671115952767     t=      683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11180 E=    -118.762518204128     steps=   86 RMS= 0.69840E-02 Markov E=    -119.671115952767     t=      683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11181 E=    -119.371784096592     steps=  127 RMS= 0.76433E-02 Markov E=    -119.671115952767     t=      683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11182 E=    -119.715600738601     steps=   62 RMS= 0.55232E-02 Markov E=    -119.671115952767     t=      683.8
guidesymopt> initial guidesym value for identity orientation=    -20.19498302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12097232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53699516     iterations=    14 aa    -0.740391       -0.266645        0.860685E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27577818     iterations=     7 aa     0.215317E-01    0.221565        -1.43534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29969804     iterations=    10 aa      1.49834         1.25177        0.288784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38999573     iterations=     8 aa     0.610860        -1.20048       -0.956419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99817515     iterations=    16 aa     -2.41315       -0.435464        0.968913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27577818     iterations=    11 aa      1.45323        -2.55419       -0.318669E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60441015     iterations=    10 aa     -2.99952       -0.562424        0.359032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99817515     iterations=    15 aa     0.642655       -0.629464        0.954260E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50902817     iterations=    10 aa    -0.697954        0.294100        -2.88432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99817515     iterations=    14 aa     0.560155         2.41594        -1.01930    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12097232     iterations=    13 aa    -0.791604        -2.10839        0.390241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52586743     iterations=    10 aa     -1.02316        -2.54881        0.133048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42166004     iterations=     9 aa    -0.735650        -1.22773         1.24013    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.60764235     iterations=    17 aa     -2.34868        -1.88162        -1.53332    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58488611     iterations=     9 aa      1.10948        0.453761        0.158320E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62758979     iterations=    16 aa     -1.07718        0.556294       -0.526100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99817515     iterations=    11 aa      1.03067        0.606433         2.39445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86366855     iterations=    13 aa      1.54643         1.57470       -0.113062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86366855     iterations=    19 aa     0.446673        -1.03971         1.97322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12097232     iterations=    21 aa     -2.13869        0.258075         3.60350    
guidesymopt> BEST orientation guidesym value     -21.60764235     for aa     -2.348682167        -1.881617103        -1.533318876     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7156007     RMS=    0.5523244716E-02
guidesymcheck> mean and sd:         0.3813557970        0.3749874181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.1200217015        2.1200217015       -3.3945377906
guidesymcheck> mean and sd:         0.3897586751        0.4249933382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.4398914199        2.4567275360       -2.7977980362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11183 E=    -118.805459203769     steps=  114 RMS= 0.74331E-02 Markov E=    -119.715600738601     t=      683.9
guidesymopt> initial guidesym value for identity orientation=    -19.91044855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44141870    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12012507     iterations=     7 aa     -1.88358       -0.223941        0.128570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18067657     iterations=    25 aa     0.200687       -0.571939E-01    0.610674    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52423157     iterations=     9 aa     0.953540         2.33333        -1.12331    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13072000     iterations=    14 aa     0.973847        -1.96523       -0.551424    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46717830     iterations=    19 aa     0.948346        0.997106E-01    -1.37292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40233567     iterations=     9 aa      1.46131         1.23662        -1.31141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14864676     iterations=    11 aa    -0.769542E-01    0.985340        0.922861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95073098     iterations=     7 aa     -1.81844         2.10379       -0.527666    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13072000     iterations=    13 aa    -0.232576         1.06094        -1.31315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01527711     iterations=    12 aa     -2.88128        0.173529        0.590326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18620283     iterations=    18 aa     0.265887        -1.84208       -0.860170E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08330220     iterations=     6 aa      1.42542        0.440421        -1.28079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46717830     iterations=    15 aa    -0.618739        -2.22981        0.477725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44141870     iterations=    19 aa     0.374925         2.20452        0.895740    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13072000     iterations=    11 aa     -2.66529        -1.63697        -1.58345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93910209     iterations=     6 aa    -0.821992       -0.572182        -1.61246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52423157     iterations=     9 aa    -0.134214        -1.02604        -1.60241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06434448     iterations=    11 aa    -0.504394       -0.657943         1.10780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06434448     iterations=    10 aa     0.932728        -2.75238        -1.20209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02155445     iterations=    12 aa     -1.22398       -0.868647         1.34580    
guidesymopt> BEST orientation guidesym value     -21.13072000     for aa    -0.2325762421         1.060936477        -1.313154284     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -118.8054592     RMS=    0.7433071789E-02
guidesymcheck> mean and sd:         0.3823146956        0.3421215795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7001412543        1.7001412543       -3.8414825688
guidesymcheck> mean and sd:         0.3603388241        0.2907713661 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11184 E=    -120.102841572420     steps=  158 RMS= 0.65473E-02 Markov E=    -118.805459203769     t=      684.0
guidesymopt> initial guidesym value for identity orientation=    -19.92001840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34574692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85909606     iterations=    20 aa    -0.426220        0.893942       -0.863779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85909606     iterations=    12 aa      2.24917       -0.201684        0.629070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32282988     iterations=    11 aa     0.322838       -0.847156        -1.19278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44738929     iterations=    12 aa      1.06961        0.607184E-01     1.75927    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85909606     iterations=    13 aa      1.33388        -1.75013       -0.296559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44738929     iterations=    13 aa      1.12163        0.649950         2.57536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31535405     iterations=     9 aa    -0.625058        -1.33344       -0.805190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31535405     iterations=    18 aa     -1.06928        -1.13919        -1.30803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31535405     iterations=    18 aa      1.38325         1.29870        -1.24932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98367304     iterations=    12 aa     0.637334E-01    0.388864         2.37890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34574692     iterations=    14 aa     0.607866         2.17645        0.392291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31535405     iterations=    14 aa      1.70324       -0.502336         1.94274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31535405     iterations=    15 aa      1.59449       -0.638677         1.80847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34574692     iterations=    13 aa     -1.05093         1.16025        -3.13127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11625799     iterations=     7 aa      1.78839        0.729992        0.977708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11625799     iterations=     9 aa     0.581488        -1.95566        -1.31044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91414593     iterations=    11 aa    -0.410724        -1.30307        0.437963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34574692     iterations=    24 aa      1.96106        -2.29028        -1.43900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34574692     iterations=    14 aa      1.74824         1.40885       -0.280623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31535405     iterations=    11 aa     0.401526        -1.37634        0.381542    
guidesymopt> BEST orientation guidesym value     -20.85909606     for aa      1.333878132        -1.750131959       -0.2965593598     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1028416     RMS=    0.6547288657E-02
guidesymcheck> mean and sd:         0.3945949033        0.3149776048 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4088959825        0.3439472715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4527706472        1.5634984795       -3.2510213751
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11185 E=    -120.405093717179     steps=  129 RMS= 0.73635E-02 Markov E=    -120.102841572420     t=      684.1
guidesymopt> initial guidesym value for identity orientation=    -20.12824400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76665569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65316328     iterations=    10 aa     -1.30843         1.06358        -1.06577    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11191123     iterations=     8 aa      1.18110       -0.626401        -2.37734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70995306     iterations=    13 aa      1.40914        -2.68504        -1.43054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24839747     iterations=    10 aa     0.482783        -1.13128        0.673825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52508391     iterations=     8 aa      1.72036        0.946433        -1.56997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70995306     iterations=    14 aa      1.83400         1.28541       -0.125509    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18376259     iterations=    12 aa     0.648086         1.77818         1.06429    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11191123     iterations=     7 aa    -0.302659        -2.19969        0.672756    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11191123     iterations=     8 aa    -0.626844        -2.09194        0.500968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39376749     iterations=     8 aa     -1.24378         1.41691         1.27584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95976864     iterations=    17 aa    -0.899456        0.305082        0.626885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52508391     iterations=    13 aa     -2.09677        0.419047         1.87989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76665569     iterations=    24 aa      2.65984         1.56772        -1.41895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28174085     iterations=     7 aa     0.435629        -1.26871        -1.12246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42005806     iterations=    13 aa     0.796066        0.240735        -1.61062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95976864     iterations=    12 aa      1.45765         2.53947         1.45875    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11191123     iterations=    10 aa     0.137878E-01     1.08340         1.29393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95976864     iterations=    22 aa    -0.134643         1.01719        -1.42380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52508391     iterations=     8 aa      1.90374        0.745709        -1.73088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29466194     iterations=     8 aa     0.291806       -0.530017         1.87452    
guidesymopt> BEST orientation guidesym value     -21.11191123     for aa      1.181102044       -0.6264014957        -2.377337197     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4050937     RMS=    0.7363498404E-02
guidesymcheck> mean and sd:         0.4364682011        0.3619199979 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5243860070        1.5243860070       -2.5330493876
guidesymcheck> mean and sd:         0.4136848562        0.3260489458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4221665336        2.0452854641       -4.1218832109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11186 E=    -118.962736251041     steps=  107 RMS= 0.73577E-02 Markov E=    -120.405093717179     t=      684.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11187 E=    -120.410271932835     steps=   78 RMS= 0.62676E-02 Markov E=    -120.405093717179     t=      684.2
guidesymopt> initial guidesym value for identity orientation=    -20.08320223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43481280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45317999     iterations=    11 aa     -1.17164       -0.451404E-02     2.08071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15483344     iterations=    10 aa      2.50586        -1.84556       -0.151624    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01756486     iterations=    11 aa     -1.44211        -1.56503        0.666019E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35847362     iterations=     9 aa    -0.444691       -0.299741       -0.811960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43481280     iterations=    12 aa    -0.271457        0.815676       -0.434008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68679201     iterations=    10 aa     0.958467E-01   -0.974866         1.41479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04422936     iterations=     9 aa      1.48151       -0.240447        -2.48014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58999029     iterations=     9 aa      1.01768         2.45203        -1.24278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68679201     iterations=     9 aa    -0.985535       -0.988201E-01    -1.49398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58999029     iterations=    30 aa     -2.23226        -1.21264         1.11093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58999029     iterations=    28 aa     0.567024         2.48896        -1.12774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58999029     iterations=     9 aa     0.913883       -0.167298        0.848592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12814492     iterations=     8 aa    -0.804407        -1.83486       -0.424763    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01756486     iterations=     9 aa     -2.23614         1.24848        -1.38049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58999029     iterations=    10 aa     -1.09030         2.00815       -0.465573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01185578     iterations=     6 aa      1.65328        -1.26851        -1.56045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79044824     iterations=     7 aa     0.330569        -2.30761       -0.869951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79044824     iterations=    22 aa     -1.02540       -0.614254         2.11524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31868090     iterations=    11 aa     -1.36279       -0.611381        -1.99047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58999029     iterations=    16 aa     -2.27856        -1.03645         1.05592    
guidesymopt> BEST orientation guidesym value     -21.01756486     for aa     -1.442108954        -1.565027210        0.6660187844E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4102719     RMS=    0.6267577189E-02
guidesymcheck> mean and sd:         0.4403043282        0.3811264480 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.1805679964        2.1805679964       -2.6556690062
guidesymcheck> mean and sd:         0.4388233115        0.3560379149 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11188 E=    -120.570089465956     steps=   74 RMS= 0.79489E-02 Markov E=    -120.410271932835     t=      684.3
guidesymopt> initial guidesym value for identity orientation=    -20.13472115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59601886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06647794     iterations=    12 aa      2.65844       -0.519878         1.67655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14587797     iterations=    11 aa      1.50256        -1.11285         2.28715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40877645     iterations=    15 aa      1.62180         1.10632        -1.41087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24505666     iterations=     9 aa      1.48231        0.457085        0.418961    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60445941     iterations=    11 aa     0.607651E-02   -0.964795        -1.47707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51582176     iterations=    12 aa    -0.651441       -0.417200       -0.686565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51582176     iterations=    16 aa    -0.878856        0.176556E-01    -1.79750    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67334229     iterations=     9 aa     0.722957E-01     1.06776         1.22033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59601886     iterations=    15 aa      1.05900        -1.08824         2.72557    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67334229     iterations=    11 aa      1.16938       -0.337062        -2.00539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58772582     iterations=    15 aa     0.352782       -0.962457       -0.636485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59601886     iterations=    24 aa     0.192574        -1.15742         1.71511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51582176     iterations=    16 aa    -0.833357       -0.110616        -1.51329    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67334229     iterations=    10 aa    -0.106832         1.10805         1.51351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67334229     iterations=    10 aa      1.05514        0.176054        -1.21649    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67334229     iterations=     9 aa     -1.77986         2.31168        -1.56400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40877645     iterations=    13 aa    -0.507348         1.66602        0.401634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60445941     iterations=    11 aa     0.956809       -0.889329E-02     1.41716    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33060283     iterations=    31 aa      1.32000         1.07854         1.26065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24505666     iterations=    23 aa    -0.583537E-01    -2.24527        -2.32050    
guidesymopt> BEST orientation guidesym value     -20.67334229     for aa     0.7229572147E-01     1.067762444         1.220328407     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5700895     RMS=    0.7948910321E-02
guidesymcheck> mean and sd:         0.4917304867        0.3371863995 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4768665585        0.3415710011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.9966636020        2.4827757712       -3.2324689236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11189 E=    -120.103957027887     steps=  110 RMS= 0.59119E-02 Markov E=    -120.570089465956     t=      684.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11190 E=    -119.990229649996     steps=  121 RMS= 0.77906E-02 Markov E=    -120.570089465956     t=      684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11191 E=    -119.645738577697     steps=  107 RMS= 0.78651E-02 Markov E=    -120.570089465956     t=      684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11192 E=    -119.761492232455     steps=  139 RMS= 0.72160E-02 Markov E=    -120.570089465956     t=      684.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11193 E=    -120.570830563243     steps=  139 RMS= 0.72451E-02 Markov E=    -120.570089465956     t=      684.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11194 E=    -120.737067888066     steps=   60 RMS= 0.59704E-02 Markov E=    -120.570830563243     t=      684.7
guidesymopt> initial guidesym value for identity orientation=    -20.15906510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71112580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71112580     iterations=     8 aa     0.937735        0.115570         1.42795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25705300     iterations=     8 aa    -0.506189        0.646222E-01     1.30591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98920580     iterations=     6 aa     -1.92542        -2.21405       -0.233369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38043155     iterations=    13 aa     -1.54434        0.261854       -0.147732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25705300     iterations=    11 aa     0.138300        0.549300        -2.00374    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80619698     iterations=    10 aa    -0.563043       -0.839125        0.320835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71112580     iterations=    16 aa    -0.936283         2.14515       -0.529789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42119151     iterations=    12 aa      1.94317        -1.53116       -0.160006    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80619698     iterations=    13 aa      2.18868        0.402392       -0.713621    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89897061     iterations=    16 aa    -0.458514        0.830417       -0.636586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06010337     iterations=     9 aa    -0.476030         1.56346         1.15184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22356344     iterations=     8 aa     -2.76325        0.641530       -0.347754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18200178     iterations=    20 aa      1.22841       -0.861671        -1.64756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20959181     iterations=    11 aa      1.68124        -1.65085         2.13518    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89897061     iterations=    15 aa     0.732439        -2.15022       -0.567112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20959181     iterations=    10 aa     -1.76700         1.22327        -1.90976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06010337     iterations=    16 aa     -1.54531       -0.771584        -1.01892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37097365     iterations=    10 aa      1.44903       -0.900242         1.85861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80619698     iterations=    14 aa     -1.13350        0.857846        -2.56636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80619698     iterations=    19 aa    -0.538729       -0.857045        0.375278    
guidesymopt> BEST orientation guidesym value     -20.89897061     for aa     0.7324387388        -2.150221767       -0.5671123558     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7370679     RMS=    0.5970383435E-02
guidesymcheck> mean and sd:         0.4438732494        0.3475662517 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5256645695        1.5256645695       -3.6304860831
      54        1.5266804819        1.5266804819       -3.5915868608
guidesymcheck> suggest replacing atom       54 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11195 E=     -120.2228897561 steps=   81 RMS= 0.69699E-02                               t=      684.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11196 E=     -120.7264513769 steps=  100 RMS= 0.75955E-02                               t=      684.9
guidesymcheck> mean and sd:         0.4208515108        0.3120654640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4647122453        2.0273615920       -3.0724284562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11197 E=    -120.571617709555     steps=   83 RMS= 0.75278E-02 Markov E=    -120.737067888066     t=      684.9
guidesymopt> initial guidesym value for identity orientation=    -20.51523009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13999681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04984373     iterations=     9 aa     -2.41846       -0.309193        0.781196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36415982     iterations=     9 aa     0.730320        0.725331E-02   -0.518403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73407763     iterations=    11 aa    -0.344101        -1.41001       -0.407182    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27821406     iterations=     9 aa    -0.992477        0.261817        0.833947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13999681     iterations=    19 aa      2.10931        0.638094       -0.596457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25926088     iterations=    10 aa      1.28590       -0.301123         2.45861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93042210     iterations=    12 aa      1.16057       -0.566921        -2.32035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43736965     iterations=    14 aa     0.877491        -1.51875       -0.807554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63254179     iterations=    16 aa      1.10625         1.30734         1.24214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37112441     iterations=     9 aa     0.227009        -2.11609        0.220798E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48355365     iterations=    12 aa     -1.08232        -1.99139         1.29145    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27821406     iterations=    14 aa      2.28083        0.742684         1.11416    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27821406     iterations=    18 aa    -0.741032        -2.35728        -1.22893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13999681     iterations=    16 aa      1.79898        -2.24746        -1.55713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36415982     iterations=     9 aa     0.679909       -0.453574        -1.65446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04984373     iterations=    17 aa     0.826329       -0.248183        0.706708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04984373     iterations=    18 aa     0.938721        0.339366         1.88976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53877478     iterations=    11 aa     0.306793        -2.62574        0.491508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93042210     iterations=     8 aa     -2.34962        0.194503        -1.00647    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27821406     iterations=    10 aa     -1.11807       -0.443175         1.96831    
guidesymopt> BEST orientation guidesym value     -21.27821406     for aa    -0.7410317120        -2.357279961        -1.228934110     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5716177     RMS=    0.7527805146E-02
guidesymcheck> mean and sd:         0.4030093657        0.3059258043 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3871007893        0.2822815880 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11198 E=    -119.914460222986     steps=  129 RMS= 0.77602E-02 Markov E=    -120.571617709555     t=      685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11199 E=    -120.647729619314     steps=  109 RMS= 0.68726E-02 Markov E=    -120.571617709555     t=      685.1
guidesymopt> initial guidesym value for identity orientation=    -20.46891568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52660000    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63582360     iterations=    11 aa     0.414374         1.68646       -0.373998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63246257     iterations=    11 aa     0.995664        -1.58533        -1.66883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49331058     iterations=     8 aa      1.18959        0.666462        0.263266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63246257     iterations=     8 aa     -1.17183        -1.19092         1.07083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50864006     iterations=     8 aa      2.80458       -0.994921       -0.105660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63246257     iterations=    10 aa      1.50276       -0.639190       -0.785346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45737043     iterations=    10 aa      1.72990        0.703380         1.28700    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25749071     iterations=    26 aa      1.90952         1.86947         1.47075    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25749071     iterations=    12 aa      2.26826        0.647745         1.08284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03465795     iterations=     9 aa      2.22580        -1.38431        -1.38592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02777718     iterations=    13 aa     0.877435        0.171095         1.45292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02777718     iterations=    17 aa     0.861942        0.479811         2.03411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63246257     iterations=    16 aa     -1.20207        -1.14602         1.02276    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25749071     iterations=    10 aa      1.98986         1.70765         1.43108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54764016     iterations=     8 aa     -2.66947       -0.331572       -0.626246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30004939     iterations=    12 aa     0.839487         2.85970       -0.582474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80711326     iterations=    11 aa      1.67428        -1.33782        0.355556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25749071     iterations=     8 aa     0.187010        -2.26848       -0.891216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28704761     iterations=    12 aa     0.692592        0.207918E-01    -2.73183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39665505     iterations=     8 aa     -1.71766        0.611962         2.39743    
guidesymopt> BEST orientation guidesym value     -21.25749071     for aa      2.268264061        0.6477453164         1.082837425     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6477296     RMS=    0.6872648345E-02
guidesymcheck> mean and sd:         0.4108763343        0.3148374645 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3997545956        0.3068638909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11200 E=    -120.005682365346     steps=   62 RMS= 0.68891E-02 Markov E=    -120.647729619314     t=      685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11201 E=    -119.408620123514     steps=   76 RMS= 0.70515E-02 Markov E=    -120.647729619314     t=      685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11202 E=    -120.280619306692     steps=  120 RMS= 0.73261E-02 Markov E=    -120.647729619314     t=      685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11203 E=    -120.507983169178     steps=   67 RMS= 0.66230E-02 Markov E=    -120.647729619314     t=      685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11204 E=    -119.598196039193     steps=  124 RMS= 0.75557E-02 Markov E=    -120.647729619314     t=      685.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11205 E=    -119.473950654071     steps=  119 RMS= 0.69626E-02 Markov E=    -120.647729619314     t=      685.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11206 E=    -119.719921615393     steps=  112 RMS= 0.78923E-02 Markov E=    -120.647729619314     t=      685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11207 E=    -119.718291587954     steps=   74 RMS= 0.56946E-02 Markov E=    -120.647729619314     t=      685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11208 E=    -119.879420486871     steps=   84 RMS= 0.76029E-02 Markov E=    -120.647729619314     t=      685.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11209 E=    -120.170529829271     steps=   82 RMS= 0.67939E-02 Markov E=    -120.647729619314     t=      685.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11210 E=    -120.135206551095     steps=  103 RMS= 0.69177E-02 Markov E=    -120.647729619314     t=      685.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11211 E=    -119.594265763559     steps=   75 RMS= 0.47441E-02 Markov E=    -120.647729619314     t=      685.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11212 E=    -119.356737880600     steps=   78 RMS= 0.71813E-02 Markov E=    -120.647729619314     t=      685.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11213 E=    -119.388179121404     steps=  130 RMS= 0.50121E-02 Markov E=    -120.647729619314     t=      685.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11214 E=    -119.603919836109     steps=  120 RMS= 0.74558E-02 Markov E=    -120.647729619314     t=      685.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11215 E=    -120.336151156053     steps=   75 RMS= 0.66379E-02 Markov E=    -120.647729619314     t=      686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11216 E=    -119.762618648016     steps=   63 RMS= 0.53144E-02 Markov E=    -120.647729619314     t=      686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11217 E=    -120.461312101333     steps=  109 RMS= 0.68472E-02 Markov E=    -120.647729619314     t=      686.1
guidesymopt> initial guidesym value for identity orientation=    -20.27266216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75324385    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23039061     iterations=    18 aa     0.990048        -1.88714       -0.474296    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23039061     iterations=     8 aa     0.710740        -2.04358       -0.646592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47086851     iterations=     9 aa    -0.150471        -1.98085         1.98978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31596328     iterations=     8 aa    -0.413421         3.18161        0.408206E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47086851     iterations=    20 aa     0.520621        -2.10653        -2.10086    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23039061     iterations=    15 aa    -0.622854        0.853536       -0.450938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32785442     iterations=     8 aa    -0.591004        -2.39682         1.57238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73147035     iterations=    16 aa     0.577210         1.06026         2.83660    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88734324     iterations=     8 aa      1.26626       -0.217689        -1.89907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71638356     iterations=    11 aa     0.454399         2.16588        0.588858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88734324     iterations=    20 aa     0.514343        -2.20297         1.05166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47086851     iterations=     9 aa     0.600529E-01     2.38840        -2.41847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47086851     iterations=    14 aa     -1.07925         1.46882        -1.66486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47086851     iterations=     9 aa    -0.791581        -1.55737         1.45730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32785442     iterations=    23 aa     0.503684        -1.33248        -2.01522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63370208     iterations=     8 aa     0.726945         1.68605       -0.683418    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23039061     iterations=     9 aa     -1.12273        0.216765E-01     1.21216    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23039061     iterations=     8 aa      2.23800        0.402768         1.00249    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23039061     iterations=    22 aa    -0.319143        -2.32040        -1.14857    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23039061     iterations=    15 aa      2.18803       -0.109943        0.756261    
guidesymopt> BEST orientation guidesym value     -21.23039061     for aa      2.238004198        0.4027678587         1.002486940     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4613121     RMS=    0.6847244961E-02
guidesymcheck> mean and sd:         0.3966543920        0.3133201770 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3809904937        0.2976033810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3094086469        2.4792309688       -3.4729359402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11218 E=    -119.667931166819     steps=   94 RMS= 0.49509E-02 Markov E=    -120.461312101333     t=      686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11219 E=    -119.794280766348     steps=   94 RMS= 0.74868E-02 Markov E=    -120.461312101333     t=      686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11220 E=    -119.162925718105     steps=  140 RMS= 0.68170E-02 Markov E=    -120.461312101333     t=      686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11221 E=    -119.600897208081     steps=   68 RMS= 0.73268E-02 Markov E=    -120.461312101333     t=      686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11222 E=    -119.656666987530     steps=   77 RMS= 0.54092E-02 Markov E=    -120.461312101333     t=      686.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11223 E=    -119.394172402885     steps=   98 RMS= 0.73888E-02 Markov E=    -120.461312101333     t=      686.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11224 E=    -119.622769329774     steps=   89 RMS= 0.70523E-02 Markov E=    -120.461312101333     t=      686.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11225 E=    -120.467746765820     steps=   75 RMS= 0.67868E-02 Markov E=    -120.461312101333     t=      686.5
guidesymopt> initial guidesym value for identity orientation=    -20.20902598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38110288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74566981     iterations=    14 aa      2.14773        -1.63870        -1.46629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26285916     iterations=     8 aa     0.948739         1.46607         1.22214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69651894     iterations=    19 aa     -1.95094        -1.86386         1.33082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21066946     iterations=    10 aa    -0.359107        -1.96957       -0.340263E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73442711     iterations=     6 aa     -2.31127        0.864487        -1.34379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22839098     iterations=     8 aa     0.440889        0.415982        -1.35248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79285918     iterations=    20 aa     0.598054       -0.964878         2.50282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15338029     iterations=    12 aa      1.74989        0.921104       -0.993133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48784328     iterations=     9 aa     0.911970       -0.676192       -0.379985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69651894     iterations=    14 aa     0.519164       -0.784989       -0.607416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49017388     iterations=    31 aa      2.53428        -1.54386        0.975692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51338269     iterations=     9 aa     -2.00901       -0.313849        -2.21347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79285918     iterations=    33 aa      2.44241       -0.312017E-01   -0.763481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73442711     iterations=    12 aa     0.527130        -2.23756         1.06007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69651894     iterations=    22 aa      1.02088        0.446476         1.96062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38285755     iterations=    10 aa      2.23154        -2.19880        0.229188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41804775     iterations=     9 aa     0.430684         2.20138        -2.41997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28417088     iterations=     8 aa      1.22970       -0.504765         1.16728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26285916     iterations=    13 aa      1.28806        -1.29059        -1.47151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73442711     iterations=     9 aa     0.717103        -2.22475         1.13955    
guidesymopt> BEST orientation guidesym value     -21.38110288     for aa    -0.8370647090        0.5703390195        0.2232467281     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4677468     RMS=    0.6786755786E-02
guidesymcheck> mean and sd:         0.4082802039        0.3668827817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5749112543        1.5749112543       -3.2066942202
guidesymcheck> mean and sd:         0.4019127038        0.3502497091 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11226 E=    -119.481270094744     steps=  145 RMS= 0.72900E-02 Markov E=    -120.467746765820     t=      686.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11227 E=    -119.475373696171     steps=   92 RMS= 0.77850E-02 Markov E=    -120.467746765820     t=      686.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11228 E=    -119.919135166142     steps=   70 RMS= 0.68334E-02 Markov E=    -120.467746765820     t=      686.7
guidesymopt> initial guidesym value for identity orientation=    -20.30523453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88421546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29088251     iterations=    11 aa    -0.354563         2.38580       -0.417591    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.31768464     iterations=    12 aa    -0.277715        -2.33796        -1.07229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19040152     iterations=     8 aa     -2.25268       -0.129242         1.42447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27690513     iterations=    12 aa     0.723782E-01    -2.09231         2.07126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88421546     iterations=    14 aa     0.519301        -1.12555         2.06940    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31768464     iterations=     9 aa     0.296821         1.18667        -1.96921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25218616     iterations=     9 aa    -0.401037        0.749269         1.37863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85262834     iterations=     8 aa     -2.34528        0.635167        -1.23262    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31768464     iterations=    10 aa     0.386091         1.19377        -2.08542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74173527     iterations=     8 aa     -2.26667        -1.08791         1.14163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74173527     iterations=     9 aa      1.60876         2.24045        -1.37859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74173527     iterations=    10 aa     0.780722       -0.506298        0.208142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74173527     iterations=    12 aa      1.03801        0.315149         1.80156    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31768464     iterations=    10 aa     0.424348        -2.19222       -0.756027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88421546     iterations=     8 aa      1.34511         1.66504        0.472269E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39081696     iterations=     8 aa      1.61091        0.296666        0.386409    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31768464     iterations=    16 aa    -0.814359        0.598478        0.157381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85262834     iterations=    15 aa      1.21418       -0.374990        -2.08779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30017052     iterations=    12 aa    -0.526832        0.417852         1.90345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25932023     iterations=    15 aa      1.66363        0.819584        0.170777    
guidesymopt> BEST orientation guidesym value     -21.31768464     for aa     0.2968205080         1.186666308        -1.969210299     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9191352     RMS=    0.6833423632E-02
guidesymcheck> mean and sd:         0.3996612332        0.3058406635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4288412794        0.3589535645 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11229 E=    -119.369147816532     steps=  122 RMS= 0.67694E-02 Markov E=    -119.919135166142     t=      686.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11230 E=    -119.922323445988     steps=   59 RMS= 0.55442E-02 Markov E=    -119.919135166142     t=      686.9
guidesymopt> initial guidesym value for identity orientation=    -20.30530780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88435590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39779711     iterations=     7 aa     -1.21370         1.06234        -1.02458    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29295822     iterations=    23 aa    -0.533649        0.865760       -0.548101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09784123     iterations=    11 aa     0.845626       -0.177798         2.03545    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88435590     iterations=    19 aa     0.424349        -1.12930         1.94428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45554760     iterations=     9 aa     -1.10152        -1.54650        -1.24349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74202228     iterations=    14 aa    -0.191203       -0.398761       -0.195788    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29295822     iterations=     7 aa    -0.684752        0.734972       -0.187052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88435590     iterations=    17 aa    -0.608357         2.28788         1.07559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85970927     iterations=    17 aa     0.542414        0.847573        0.244636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30926282     iterations=     6 aa      2.98438       -0.312613        0.881559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45554760     iterations=     8 aa     0.964504        -1.45675        0.497520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88435590     iterations=    10 aa      1.06326         1.86835        0.236719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85970927     iterations=     8 aa     0.688670        0.730477       -0.967674E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72851121     iterations=    10 aa     -2.28549        -1.00299         1.11792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82583131     iterations=    14 aa     0.310203         2.38273        0.678221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85970927     iterations=    15 aa     0.352217        0.960418        0.642135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85970927     iterations=    11 aa     -2.10502       -0.672600       -0.642375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74202228     iterations=    15 aa    -0.631010        0.168173        -2.89893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51700889     iterations=     8 aa     0.811677E-01    0.938243E-01   -0.482527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74202228     iterations=     9 aa      2.95128       -0.378675       -0.651645    
guidesymopt> BEST orientation guidesym value     -21.29295822     for aa    -0.5336490897        0.8657599148       -0.5481007511     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9223234     RMS=    0.5544195321E-02
guidesymcheck> mean and sd:         0.3966696243        0.2933509273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4347188328        0.3583350421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5107817956        2.3841627030       -3.3399481672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11231 E=    -119.753621221879     steps=   94 RMS= 0.69213E-02 Markov E=    -119.922323445988     t=      687.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11232 E=    -118.604004987432     steps=  127 RMS= 0.65496E-02 Markov E=    -119.922323445988     t=      687.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11233 E=    -119.980953573644     steps=   92 RMS= 0.69854E-02 Markov E=    -119.922323445988     t=      687.1
guidesymopt> initial guidesym value for identity orientation=    -20.24505891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91942448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37325832     iterations=     8 aa     0.857964         1.51235         1.37566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18116544     iterations=    11 aa     -1.08271       -0.917058         2.39320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18149502     iterations=     8 aa     0.420920       -0.827454E-01    0.201620    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18116544     iterations=     8 aa     -1.08632        0.150446        0.943160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31772937     iterations=    13 aa      2.44585        0.160862E-01    -2.19347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37147433     iterations=     7 aa      1.74075         1.23849       -0.603999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15227102     iterations=    19 aa     -1.14282        -1.22136       -0.245422E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16297441     iterations=    10 aa     0.747717        -1.00839        0.807047    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18116544     iterations=    13 aa    -0.863273        0.600760        0.941399E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45051222     iterations=     9 aa    -0.309956        -3.01270        0.562115E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37325832     iterations=    15 aa      1.34803        0.844486        0.627235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31772937     iterations=    11 aa     -1.60888        0.959144         1.34334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91942448     iterations=    12 aa     0.849396         1.97370        0.354936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49964295     iterations=     6 aa     -2.37386         1.75135        0.603480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96946853     iterations=     8 aa      1.73690        -1.73708        -1.00523    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18116544     iterations=     9 aa     -1.12022        0.222712E-01     1.15355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71024191     iterations=    16 aa     0.850556E-01    -2.29217        0.858865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91942448     iterations=    16 aa     0.972824        -1.05303         2.56451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08320836     iterations=     7 aa     -1.67315         1.00640         2.21696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31772937     iterations=     9 aa    -0.235639         1.65725        0.410790E-01
guidesymopt> BEST orientation guidesym value     -21.18116544     for aa     -1.120216797        0.2227118205E-01     1.153545831     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9809536     RMS=    0.6985375780E-02
guidesymcheck> mean and sd:         0.3876023377        0.2807419572 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4474127219        0.3749210213 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11234 E=    -119.534347926392     steps=   60 RMS= 0.63335E-02 Markov E=    -119.980953573644     t=      687.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11235 E=    -119.281915454271     steps=   70 RMS= 0.71803E-02 Markov E=    -119.980953573644     t=      687.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11236 E=    -119.750693723632     steps=   84 RMS= 0.72426E-02 Markov E=    -119.980953573644     t=      687.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11237 E=    -119.767436776397     steps=   67 RMS= 0.68439E-02 Markov E=    -119.980953573644     t=      687.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11238 E=    -119.741806497245     steps=  111 RMS= 0.73415E-02 Markov E=    -119.980953573644     t=      687.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11239 E=    -119.808359011967     steps=  132 RMS= 0.76489E-02 Markov E=    -119.980953573644     t=      687.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11240 E=    -119.506669269904     steps=  111 RMS= 0.75571E-02 Markov E=    -119.980953573644     t=      687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11241 E=    -120.035677587313     steps=  125 RMS= 0.77892E-02 Markov E=    -119.980953573644     t=      687.6
guidesymopt> initial guidesym value for identity orientation=    -20.18879800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47530058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67675843     iterations=    12 aa      1.95929       -0.706248        0.303869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66557152     iterations=    23 aa      2.04441        -1.87778         1.54570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63181922     iterations=     8 aa     -1.33497         1.77205       -0.268443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60112540     iterations=    12 aa    -0.344736        0.896024       -0.972772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00262511     iterations=    14 aa     0.517088        -2.76095        0.407855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66557152     iterations=    14 aa    -0.561444         1.16804         2.19025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12363090     iterations=    10 aa    -0.383327         2.38780        -1.31632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04725230     iterations=     8 aa    -0.793712         1.18003         1.59835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20959260     iterations=     8 aa    -0.364297        0.278503        -1.87360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63181922     iterations=    14 aa     -2.28943        0.138880        0.676364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60112540     iterations=    14 aa    -0.520077        0.773678       -0.557944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63181922     iterations=    11 aa      2.38644         1.82904        -1.47868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65426097     iterations=    16 aa      2.19500        0.451380       -0.765056    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67675843     iterations=    11 aa     -1.16130       -0.268617         1.46704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09635175     iterations=     7 aa     -1.45875        0.995908        -1.09988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13118151     iterations=    15 aa    -0.785547        0.824458        -2.32404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21293314     iterations=    19 aa      2.88100        -1.11656        0.351707E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09635175     iterations=     9 aa      1.45817        0.354616        0.167585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66557152     iterations=    14 aa      1.14948       -0.792025        -2.46644    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66557152     iterations=    11 aa     0.332160        0.996510        0.833235    
guidesymopt> BEST orientation guidesym value     -20.67675843     for aa     -1.161296714       -0.2686167165         1.467040678     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0356776     RMS=    0.7789180014E-02
guidesymcheck> mean and sd:         0.4823329125        0.3763724983 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5377758945        0.4589859042 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11242 E=    -119.036270088110     steps=  106 RMS= 0.54172E-02 Markov E=    -120.035677587313     t=      687.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11243 E=    -119.770264878302     steps=  101 RMS= 0.56726E-02 Markov E=    -120.035677587313     t=      687.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11244 E=    -119.566505539425     steps=   98 RMS= 0.71188E-02 Markov E=    -120.035677587313     t=      687.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11245 E=    -120.184116645970     steps=   74 RMS= 0.66266E-02 Markov E=    -120.035677587313     t=      687.8
guidesymopt> initial guidesym value for identity orientation=    -20.17368450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60494580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22347964     iterations=    12 aa    -0.148335         2.55926        -2.34112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75473598     iterations=    13 aa      2.23871         1.16524         1.10816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42205117     iterations=    16 aa     0.581743E-01   -0.388153         1.24580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69595742     iterations=    18 aa    -0.601203         1.16056         2.24883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21549741     iterations=     7 aa      2.51097        -1.86278       -0.231010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42205117     iterations=     9 aa    -0.342013       -0.185985        -1.16824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17191072     iterations=    11 aa      1.56098       -0.611644        -2.32523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11839240     iterations=     9 aa     -2.48314        -1.44302        0.459145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69595742     iterations=    25 aa     -2.23125         1.18730        -1.33901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69595742     iterations=    13 aa      1.03842        0.230225        -1.03682    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75473598     iterations=    23 aa     0.188533         1.09052        -2.02385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11839240     iterations=    25 aa     -2.72110       -0.705254        0.342952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64497668     iterations=    16 aa     0.667707       -0.622910       -0.141750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40961575     iterations=    11 aa    -0.526390        -1.25511        -1.55084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25354420     iterations=    10 aa    -0.714517        0.664607         1.95191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11839240     iterations=    16 aa     0.180210       -0.390384        -1.44399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69580484     iterations=    13 aa     -1.19499        0.726995        -2.50717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27144156     iterations=    16 aa      2.76540        0.692996       -0.794717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42205117     iterations=     6 aa      2.91527        0.146789       -0.467179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22690791     iterations=    19 aa    -0.451084E-01    0.729393E-01    0.352830    
guidesymopt> BEST orientation guidesym value     -20.75473598     for aa     0.1885334769         1.090521186        -2.023850128     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1841166     RMS=    0.6626591466E-02
guidesymcheck> mean and sd:         0.4026910960        0.2444528752 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440342231        0.3299721587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8015226254        2.7231557985       -3.5587728612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11246 E=    -119.555700981341     steps=  155 RMS= 0.79820E-02 Markov E=    -120.184116645970     t=      688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11247 E=    -119.129918064069     steps=   83 RMS= 0.68637E-02 Markov E=    -120.184116645970     t=      688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11248 E=    -119.193398309744     steps=   72 RMS= 0.51222E-02 Markov E=    -120.184116645970     t=      688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11249 E=    -119.744758621278     steps=  112 RMS= 0.66536E-02 Markov E=    -120.184116645970     t=      688.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11250 E=    -120.469836041410     steps=   84 RMS= 0.67338E-02 Markov E=    -120.184116645970     t=      688.2
guidesymopt> initial guidesym value for identity orientation=    -20.25592363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73271870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73271870     iterations=    13 aa     0.274589         1.13106        -2.16803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73426210     iterations=    22 aa    -0.737777        0.929909         2.24793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30817623     iterations=    16 aa    -0.660381E-01    0.844445E-01     2.23299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66088627     iterations=     6 aa    -0.900561       -0.527484       -0.533446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16687079     iterations=     6 aa    -0.409160        0.176121        -2.99514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16687079     iterations=    14 aa      2.69400        -1.58906       -0.463303    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73426210     iterations=    24 aa     -2.43776       -0.654937E-01    -1.00962    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20721482     iterations=    11 aa      1.22127         1.42810        0.566848    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78162561     iterations=    13 aa    -0.934702        0.521291        0.311902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53871272     iterations=    10 aa     0.943606E-01   -0.699014       -0.901681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10262587     iterations=     7 aa     -2.51389        -1.36778        0.452475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67368925     iterations=    11 aa     -2.06395        0.407459        0.515759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66088627     iterations=    17 aa     0.749789        -1.14570         2.34825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10262587     iterations=    12 aa    -0.475333         2.84742       -0.488020    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78162561     iterations=    21 aa     0.298714         1.26546        -1.98642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33483885     iterations=    11 aa      1.24426         1.35851        -1.21075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73426210     iterations=     8 aa      2.06047        -1.75220         1.33493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29421428     iterations=    11 aa     -1.93454        -1.05393         1.67874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16163850     iterations=    11 aa    -0.664067         2.04246         2.20263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33483885     iterations=     8 aa      1.99469       -0.411999E-01     2.21989    
guidesymopt> BEST orientation guidesym value     -20.78162561     for aa     0.2987135217         1.265456220        -1.986415922     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4698360     RMS=    0.6733841262E-02
guidesymcheck> mean and sd:         0.4299462858        0.2766443735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3020897441        1.3020897441       -3.3855979584
guidesymcheck> mean and sd:         0.4543206541        0.3196139982 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7217446749        2.3721583802       -3.4615377077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11251 E=    -120.151691091327     steps=  178 RMS= 0.71060E-02 Markov E=    -120.469836041410     t=      688.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11252 E=    -120.438680509654     steps=   72 RMS= 0.78242E-02 Markov E=    -120.469836041410     t=      688.3
guidesymopt> initial guidesym value for identity orientation=    -20.21832844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27625961    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86246525     iterations=    12 aa      1.45277        -1.72231       -0.249237    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28261221     iterations=     7 aa      1.65344        -1.54766         1.66293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09847863     iterations=     7 aa    -0.148007         2.66119        -1.65012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81054787     iterations=    11 aa     0.198528        -2.33382        0.673341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45267949     iterations=     7 aa     0.866401        0.369345         2.60114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16989121     iterations=    13 aa     0.178194       -0.441099        -2.20869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69792352     iterations=    14 aa    -0.623524         2.04363       -0.779021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70577105     iterations=    20 aa      2.11334        -1.63143        -1.50195    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69792352     iterations=    15 aa     0.368808        -1.10516        -1.09003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41372792     iterations=     8 aa      2.65035         1.10937       -0.297131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29842759     iterations=    10 aa    -0.166928       -0.517803       -0.274450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81054787     iterations=    12 aa    -0.183632        0.958913         1.38933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33439078     iterations=    19 aa      1.27608        -1.19947       -0.835131    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86246525     iterations=     9 aa    -0.555047        0.722614       -0.515112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27625961     iterations=     9 aa     0.496195E-01    0.470120E-01    0.150965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69792352     iterations=     9 aa     0.901652       -0.630316        0.496797E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33439078     iterations=    13 aa     -1.15396        -1.24043         1.60555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39309780     iterations=     7 aa    -0.907238         1.95976        -1.78454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75896483     iterations=    12 aa    -0.785234        0.692141       -0.197700E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83577138     iterations=    12 aa     0.873390        0.386027       -0.732019    
guidesymopt> BEST orientation guidesym value     -20.86246525     for aa    -0.5550466588        0.7226135121       -0.5151118608     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4386805     RMS=    0.7824217620E-02
guidesymcheck> mean and sd:         0.4229387676        0.2788249448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3788086813        1.3788086813       -3.2696066464
guidesymcheck> mean and sd:         0.4483192882        0.3244568061 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11253 E=    -119.703557715340     steps=  103 RMS= 0.67288E-02 Markov E=    -120.438680509654     t=      688.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11254 E=    -119.653364529140     steps=  184 RMS= 0.54215E-02 Markov E=    -120.438680509654     t=      688.6
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11255 E=    -120.445436515146     steps=   78 RMS= 0.68272E-02 Markov E=    -120.438680509654     t=      688.6
guidesymopt> initial guidesym value for identity orientation=    -20.29650994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69065656    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84848587     iterations=    35 aa    -0.864861        0.949371         2.55457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34628615     iterations=    13 aa      1.85660        0.808975        -1.77243    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85768023     iterations=    19 aa     -2.46429       -0.600082E-01   -0.982034    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85768023     iterations=    30 aa     -2.50620        0.187629        -1.06296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41660004     iterations=    16 aa     -1.34569        0.492763        -1.64132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84848587     iterations=    18 aa    -0.514255         1.01714         2.08811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34628615     iterations=    13 aa    -0.340538E-01     1.64727       -0.847661E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85768023     iterations=    28 aa     0.613202        0.658786       -0.338526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74838167     iterations=    10 aa    -0.310861        -2.30365        -1.13172    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85768023     iterations=    19 aa    -0.581976        0.934428         2.06847    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85768023     iterations=    17 aa      2.85326        -1.00383         1.41428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74628755     iterations=     7 aa      1.90034        0.976547       -0.406493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84022597     iterations=    11 aa     0.683676         1.12232        -2.68654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36766742     iterations=    11 aa      3.12844       -0.455475        0.113696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21892924     iterations=     9 aa     -1.96650         2.05613       -0.391057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74628755     iterations=    10 aa      2.06003        -1.72019        -1.51953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84022597     iterations=    12 aa    -0.485363        -2.48498        -1.11757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34628615     iterations=    12 aa    -0.706335         1.51936        0.545392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34628615     iterations=    17 aa      1.29033        -1.02102         1.30458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34628615     iterations=    22 aa     -1.75134        0.791668         1.56224    
guidesymopt> BEST orientation guidesym value     -20.85768023     for aa     -2.506199118        0.1876288073        -1.062961890     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4454365     RMS=    0.6827172823E-02
guidesymcheck> mean and sd:         0.4663360343        0.3802609557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6218564341        1.6218564341       -3.6904899324
guidesymcheck> mean and sd:         0.4763281992        0.4010207281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8237815007        2.7748981874       -3.5276731281
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11256 E=    -120.141166933042     steps=   91 RMS= 0.71116E-02 Markov E=    -120.445436515146     t=      688.7
guidesymopt> initial guidesym value for identity orientation=    -20.36782063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83607933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52130011     iterations=     8 aa    -0.205643        0.996296       -0.450175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52130011     iterations=     8 aa      2.46985        0.173853         1.26786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77106259     iterations=    20 aa     0.665566        0.660148        0.125502E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21982905     iterations=    12 aa     -1.75189        0.998994       -0.376707    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72326364     iterations=    11 aa    -0.668780        -1.03563        0.723228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44064452     iterations=    15 aa     0.195192         1.44381        0.134806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72326364     iterations=     8 aa      1.47835        -2.09357        -1.75534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43868881     iterations=     8 aa     -1.46044       -0.151710        0.821548E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49489751     iterations=     6 aa    -0.210845        -1.06250         1.70866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27060131     iterations=    14 aa     0.511636       -0.761533         2.71810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72687552     iterations=     9 aa      2.18291         1.33212         1.14605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32653607     iterations=     9 aa      1.74184        -2.51812       -0.209065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72326364     iterations=    15 aa      2.04471       -0.314137       -0.951790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76745497     iterations=    26 aa    -0.804629       -0.493590       -0.584466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69508673     iterations=     8 aa    -0.949586        0.795855         2.60876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44064452     iterations=    23 aa     -1.77235        0.751960         2.12438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27060131     iterations=     7 aa      2.62038       -0.259146       -0.651470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78797212     iterations=     7 aa     0.998548         1.07752         2.72317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78797212     iterations=    12 aa     -1.46069         1.58440       -0.122456    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83607933     iterations=    18 aa     0.894478        0.239271E-01     1.99769    
guidesymopt> BEST orientation guidesym value     -20.83607933     for aa     0.8944781793        0.2392710019E-01     1.997692917     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1411669     RMS=    0.7111569623E-02
guidesymcheck> mean and sd:         0.4978566606        0.4265007560 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.8632727449        1.8632727449       -3.7306765736
      54        1.9292175974        1.9292175974       -3.8264711545
guidesymcheck> suggest replacing atom       54 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11257 E=     -120.2007294011 steps=  208 RMS= 0.66928E-02                               t=      688.8
guidesymcheck> suggest replacing atom       23 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11258 E=     -119.0878020932 steps=   65 RMS= 0.71161E-02                               t=      688.9
guidesymcheck> mean and sd:         0.5007931795        0.4683720446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.6907735836        4.6199911810       -3.8154553826
guidesymcheck> new minimum improves the energy from     -120.1411669     to     -120.2007294    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11259 E=    -119.313328952855     steps=  110 RMS= 0.74398E-02 Markov E=    -120.200729401064     t=      688.9
guidesymopt> initial guidesym value for identity orientation=    -20.44425378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74061317    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85874621     iterations=    10 aa     0.217390        0.871388        0.876672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72080568     iterations=     8 aa      1.45008         1.75322       -0.421812    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85874621     iterations=    11 aa     -2.32469       -0.466477       -0.672485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61229060     iterations=     7 aa     -1.36490        0.689685       -0.754686    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78990596     iterations=     9 aa    -0.566018       -0.766767       -0.103196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72080568     iterations=    32 aa    -0.583528       -0.714486       -0.720349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58208428     iterations=    20 aa    -0.161259        0.152150        -2.06492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58311973     iterations=    13 aa      3.04257       -0.213196       -0.179630E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87925308     iterations=    22 aa     -1.94813        -1.84036         1.17537    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02876304     iterations=    11 aa    -0.971280       -0.806936         2.50854    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08805327     iterations=    12 aa     -1.02742       -0.454719       -0.780538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72080568     iterations=    12 aa      1.09704       -0.576462         2.51828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02876304     iterations=    13 aa     -1.14536        -2.37810        -1.26751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87925308     iterations=    15 aa     0.291730       -0.874588        -1.30427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61229060     iterations=    13 aa     -1.09382        -1.21940         1.33072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61229060     iterations=    14 aa    -0.436229E-01     2.10151        -2.29534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02876304     iterations=    10 aa      2.34337        0.102276        0.778210    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85874621     iterations=    12 aa     -2.36806       -0.325019       -0.730528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02876304     iterations=    21 aa     0.355799E-01     1.04990        -1.68068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58208428     iterations=     9 aa     0.443169E-01   -0.266072         2.90105    
guidesymopt> BEST orientation guidesym value     -21.08805327     for aa     -1.027421378       -0.4547185002       -0.7805376434     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2007294     RMS=    0.7439809814E-02
guidesymcheck> mean and sd:         0.4527514937        0.3405446910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5770939812        1.5770939812       -3.6775672319
guidesymcheck> mean and sd:         0.4501970425        0.3328468667 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11260 E=    -120.377826015831     steps=   79 RMS= 0.50800E-02 Markov E=    -120.200729401064     t=      689.0
guidesymopt> initial guidesym value for identity orientation=    -20.44555952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06582657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23976689     iterations=     9 aa     -2.14055        -1.78859        0.362566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07952077     iterations=    15 aa     -1.34111         2.07247         1.45162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89010261     iterations=     7 aa     -1.19716         1.81902       -0.258759    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07952077     iterations=    20 aa     -1.48746         2.02349         1.49844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84029745     iterations=    10 aa     -1.55960        -1.64791       -0.237419E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60688289     iterations=    16 aa     -1.97508         2.53379        0.229522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63193331     iterations=     8 aa     -1.69654       -0.896253        -1.19263    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07952077     iterations=    14 aa    -0.766946       -0.782786       -0.859985E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89010261     iterations=    11 aa    -0.788779        -1.11159        -2.54204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84029745     iterations=    12 aa      1.03420       -0.425146        -2.25592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63193331     iterations=    13 aa     -2.23147        0.938462E-01    -1.82489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06582657     iterations=    30 aa      2.36000        0.269348        0.877829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84029745     iterations=    13 aa     0.565779        0.664743        0.566774E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84029745     iterations=    14 aa     0.638406        0.596573       -0.156862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89010261     iterations=     6 aa      1.10137        0.166213         1.66098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78775950     iterations=    13 aa     -1.18634       -0.709023         2.00143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23976689     iterations=     6 aa     0.689843E-01   -0.618103        -2.92798    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07952077     iterations=    17 aa      2.19140        -1.20309        -1.48648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60688289     iterations=     9 aa     -2.38656        -2.23954       -0.150877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83276000     iterations=    12 aa    -0.529320         2.32019        0.858718    
guidesymopt> BEST orientation guidesym value     -21.07952077     for aa    -0.7669463330       -0.7827861365       -0.8599848573E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3778260     RMS=    0.5080018998E-02
guidesymcheck> mean and sd:         0.4683986977        0.3639523487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4760972050        0.3846678163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6802299420        2.9718675582       -3.0388785048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11261 E=    -120.066850333486     steps=   83 RMS= 0.76244E-02 Markov E=    -120.377826015831     t=      689.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11262 E=    -118.816218605005     steps=   69 RMS= 0.59173E-02 Markov E=    -120.377826015831     t=      689.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11263 E=    -119.809033407566     steps=   95 RMS= 0.67553E-02 Markov E=    -120.377826015831     t=      689.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11264 E=    -119.224250317635     steps=   98 RMS= 0.73220E-02 Markov E=    -120.377826015831     t=      689.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11265 E=    -120.299517816340     steps=   79 RMS= 0.67947E-02 Markov E=    -120.377826015831     t=      689.3
guidesymopt> initial guidesym value for identity orientation=    -20.45967693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90386312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84692503     iterations=    10 aa      1.16049        -1.34365         1.06823    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13006572     iterations=    22 aa      2.47573       -0.316970        -1.09955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84692503     iterations=    15 aa      1.87294       -0.736526         1.71907    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19537718     iterations=    16 aa      1.21124         1.65870        0.136141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71724505     iterations=     9 aa     0.408397E-01    0.193901        -3.10495    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89412822     iterations=    11 aa     -1.19033       -0.346184       -0.327639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10042067     iterations=    12 aa     -2.19349        0.732530        0.226490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10042067     iterations=    18 aa     0.651996       -0.533348       -0.267280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84692503     iterations=    13 aa     -2.05091        0.149966         2.23841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13006572     iterations=    18 aa     -1.01486       -0.149663        -1.50502    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19537718     iterations=    11 aa      2.15772        -1.32047        -1.50651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78110339     iterations=    13 aa     -1.82762        0.826283        0.533732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90497632     iterations=    12 aa     -2.02823        -1.09101       -0.161224    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19537718     iterations=    10 aa     0.883318         1.87409        0.371113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13006572     iterations=    18 aa     -2.25908         1.64734         1.38860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10042067     iterations=    18 aa     -1.82753        -2.03871         1.20074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71724505     iterations=     8 aa      1.77497        -2.47236       -0.128842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99572160     iterations=    17 aa      1.01911         1.08224        -2.83771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01540131     iterations=    16 aa     -1.12274        0.415795        0.700501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10042067     iterations=    10 aa     0.547332         2.58982        -1.11577    
guidesymopt> BEST orientation guidesym value     -21.19537718     for aa      2.157719263        -1.320468059        -1.506511103     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2995178     RMS=    0.6794690801E-02
guidesymcheck> mean and sd:         0.4758898746        0.3562063681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7525350730        1.7525350730       -3.7003761198
guidesymcheck> mean and sd:         0.4658367885        0.3227813453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11266 E=    -119.462096086758     steps=  121 RMS= 0.68321E-02 Markov E=    -120.299517816340     t=      689.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11267 E=    -120.288083013742     steps=   70 RMS= 0.61794E-02 Markov E=    -120.299517816340     t=      689.5
guidesymopt> initial guidesym value for identity orientation=    -20.53020722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98606456    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39996224     iterations=     7 aa     -1.73481        0.338330        -1.85589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12018058     iterations=     9 aa     0.850994       -0.112996        0.789625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00237420     iterations=    15 aa     -1.54261         1.96368        0.164674    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14963997     iterations=    11 aa    -0.640980       -0.666956       -0.288319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98760910     iterations=     8 aa     0.825263        0.223004       -0.745976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90146104     iterations=     9 aa    -0.646422        -1.64278       -0.467984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05590155     iterations=     8 aa     0.255700         1.25875        -1.78001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90146104     iterations=    11 aa     0.849252         1.19375       -0.930084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39924788     iterations=     8 aa      1.10488         2.22677        0.824270    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12018058     iterations=    17 aa     0.879373        0.472225         1.94707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80659649     iterations=     9 aa     -1.15605        -1.28889         1.40319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01230256     iterations=    10 aa     0.888063        0.217642        -1.36780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05392662     iterations=    10 aa      2.20592       -0.518255        0.518641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05590155     iterations=    13 aa      2.20143        0.847068         1.30220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66490309     iterations=    14 aa      1.78364         2.02692        0.176080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12018058     iterations=    12 aa     -2.27010        -1.13117        0.954851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90146104     iterations=    13 aa     -1.11201         1.08652         1.38938    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21335974     iterations=     8 aa     -1.77656         1.92808         1.57921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56195563     iterations=    13 aa    -0.646440       -0.192981        -2.12672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00237420     iterations=    18 aa    -0.230923       -0.685753        -1.52699    
guidesymopt> BEST orientation guidesym value     -21.21335974     for aa     -1.776560850         1.928083216         1.579205612     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2880830     RMS=    0.6179423032E-02
guidesymcheck> mean and sd:         0.4687891824        0.3503086926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7551812983        1.7551812983       -3.7040419445
guidesymcheck> mean and sd:         0.4656267555        0.3219772433 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11268 E=    -119.561362202099     steps=  101 RMS= 0.76989E-02 Markov E=    -120.288083013742     t=      689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11269 E=    -119.229853689053     steps=  111 RMS= 0.65982E-02 Markov E=    -120.288083013742     t=      689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11270 E=    -120.121232258477     steps=  125 RMS= 0.68269E-02 Markov E=    -120.288083013742     t=      689.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11271 E=    -120.322836683182     steps=   76 RMS= 0.62620E-02 Markov E=    -120.288083013742     t=      689.7
guidesymopt> initial guidesym value for identity orientation=    -20.65225890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04039927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81863285     iterations=     9 aa    -0.964265        0.622490       -0.683614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99098634     iterations=    16 aa     -2.36034        0.218322E-01    -1.96771    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04233607     iterations=    27 aa     -2.15579       -0.419537         1.20743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89799048     iterations=    14 aa     0.422331         2.47630       -0.518494    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05999321     iterations=     8 aa      1.17304        -1.64752       -0.250532    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05950852     iterations=    10 aa    -0.153503        0.918583         1.41856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95354585     iterations=     8 aa     -1.30978        0.228323        -1.04634    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19590800     iterations=    11 aa     -1.10473        0.855173E-01    -1.91007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44610494     iterations=    11 aa      1.05435       -0.467671       -0.593901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99098634     iterations=    15 aa    -0.289169E-01     1.39232        0.139161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11320217     iterations=    18 aa    -0.202502E-01   -0.993902        -1.92039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10469107     iterations=     7 aa     0.752292E-01    0.910468         1.55193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48637107     iterations=    11 aa    -0.755222        -1.68556        0.839302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13771300     iterations=    10 aa     0.228923         1.08573        -2.01687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81863285     iterations=    12 aa    -0.624562         1.09324        -1.52103    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95354585     iterations=     6 aa     0.779786         1.85487        0.982478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05950852     iterations=    10 aa      1.89444        -1.94991         1.20236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04233607     iterations=    29 aa     -1.32804        -1.20438        -2.68951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89799048     iterations=    27 aa    -0.583533         2.37566       -0.167990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81863285     iterations=    12 aa      2.02457       -0.565123E-01    0.204866    
guidesymopt> BEST orientation guidesym value     -21.19590800     for aa     -1.104733181        0.8551728196E-01    -1.910068969     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3228367     RMS=    0.6262048992E-02
guidesymcheck> mean and sd:         0.4638929434        0.3278189539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8999882598        1.8999882598       -3.5862039118
guidesymcheck> mean and sd:         0.4691841438        0.3153016510 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11272 E=    -119.607692361464     steps=   87 RMS= 0.70551E-02 Markov E=    -120.322836683182     t=      689.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11273 E=    -120.336792125956     steps=  107 RMS= 0.74030E-02 Markov E=    -120.322836683182     t=      689.9
guidesymopt> initial guidesym value for identity orientation=    -20.84547303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03827881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71419771     iterations=    10 aa      2.02479        -1.74488        0.612685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87495432     iterations=     6 aa     -1.56607       -0.686595        -2.70316    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22700568     iterations=     9 aa     0.136553        0.885054        0.890059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91065815     iterations=     9 aa    -0.193799         1.77690        0.267791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13860722     iterations=    10 aa     -1.01685       -0.240502         1.74789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83079123     iterations=    15 aa    -0.818367        -1.84971         1.91895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17342119     iterations=    14 aa     -1.17309        -2.87417         1.49256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12931891     iterations=    11 aa      2.02471       -0.394389        0.728736    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22700568     iterations=    17 aa    -0.613359        -2.22317        0.374245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13860722     iterations=    12 aa     0.600212         1.07505        -2.48230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13860722     iterations=    15 aa      2.38114        0.459261        0.926657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14081782     iterations=    10 aa    -0.719759       -0.654787       -0.152599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13860722     iterations=     9 aa      1.03056        -2.02321       -0.413126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15382016     iterations=     8 aa      1.47412        -1.17637         1.37017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71419771     iterations=     8 aa      3.01566        0.178849        0.933762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68827285     iterations=    14 aa     0.864225E-01   -0.450554       -0.808111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71419771     iterations=     7 aa     0.218564        0.574687       -0.752436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14081782     iterations=    15 aa      1.80380         1.22593       -0.256119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68827285     iterations=    12 aa     0.873057E-01   -0.450256       -0.804155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68827285     iterations=    12 aa     0.549135        0.915654E-01     2.22532    
guidesymopt> BEST orientation guidesym value     -21.22700568     for aa    -0.6133591665        -2.223172717        0.3742447804     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3367921     RMS=    0.7402983107E-02
guidesymcheck> mean and sd:         0.4686593202        0.3864757396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6720205826        1.6720205826       -3.6663466404
guidesymcheck> mean and sd:         0.4633938638        0.3555732025 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5839632910        2.1395272801       -2.9455241663
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11274 E=    -118.883057406295     steps=  115 RMS= 0.55934E-02 Markov E=    -120.336792125956     t=      690.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11275 E=    -120.453711555046     steps=   80 RMS= 0.65145E-02 Markov E=    -120.336792125956     t=      690.0
guidesymopt> initial guidesym value for identity orientation=    -20.63636789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10420861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06746931     iterations=     9 aa     0.629129       -0.663178       -0.283941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47988794     iterations=    20 aa     0.881658        0.255242        0.186487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56350013     iterations=     8 aa     0.125794         1.37043         1.34621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73908321     iterations=    10 aa     -1.15185         1.22349        -1.03473    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24191574     iterations=    10 aa     0.435873        0.763854        0.154749    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27097600     iterations=     9 aa      2.03187        -1.71463        -1.49163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56350013     iterations=    15 aa      1.14595        0.537643       -0.437438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10420861     iterations=    24 aa      2.34180        0.708243        0.968351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24191574     iterations=    14 aa    -0.714477        -2.16591        0.298912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81753291     iterations=    18 aa      2.27385        0.408486E-01     2.21653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73908321     iterations=    14 aa    -0.168403         2.02349        -1.95988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81753291     iterations=    13 aa     -2.12322        0.155457         2.17882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06102318     iterations=    14 aa     0.864338       -0.824236E-01    -1.60446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77086619     iterations=    12 aa     -1.03330       -0.569463         1.03780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06746931     iterations=    20 aa     -2.21275        0.516211        0.463697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77699634     iterations=    12 aa    -0.132996        -1.53490         1.74897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24191574     iterations=    18 aa    -0.364074        0.954774         1.78847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77699634     iterations=    14 aa     0.132422        -1.62836         2.00559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66028402     iterations=     6 aa     0.417951         1.68960       -0.629289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81753291     iterations=    18 aa     -1.31493         1.10854         1.35608    
guidesymopt> BEST orientation guidesym value     -21.27097600     for aa      2.031870826        -1.714631521        -1.491629349     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4537116     RMS=    0.6514479117E-02
guidesymcheck> mean and sd:         0.3942245896        0.2679607547 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3129706357        1.3129706357       -3.6047096391
guidesymcheck> mean and sd:         0.4076868586        0.2808411024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3430822388        2.1979917858       -3.7030058250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11276 E=    -120.446869016163     steps=   67 RMS= 0.73692E-02 Markov E=    -120.453711555046     t=      690.1
guidesymopt> initial guidesym value for identity orientation=    -20.62404818    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12264522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08233566     iterations=    14 aa     -2.30113        0.192607        0.589200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08233566     iterations=    12 aa     -2.34748       -0.562590        0.896012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99524131     iterations=    18 aa    -0.397977E-01     1.22472        -1.39165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89739505     iterations=    12 aa     -2.87046         1.57033       -0.376699E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12264522     iterations=     6 aa    -0.875266        0.267968        0.664963    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12264522     iterations=     9 aa    -0.128120        0.982319        -1.45761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44099377     iterations=     7 aa    -0.159121        -1.06002       -0.620796E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99524131     iterations=    11 aa    -0.449876E-01    -2.19476        -1.01661    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20818684     iterations=    10 aa    -0.184630        0.960488         1.46817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67877827     iterations=    19 aa    -0.484550        -1.84247        0.228411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60927846     iterations=    10 aa     0.371102        -2.20877         2.11059    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30131225     iterations=     9 aa     -1.05773         1.13572        -2.77245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12264522     iterations=    11 aa    -0.982526       -0.504443         2.07412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20818684     iterations=    11 aa     -1.08912        0.769848         2.81572    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30131225     iterations=    12 aa    -0.255768        -1.04053         1.01609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73421006     iterations=    24 aa     0.929800E-02    -1.75406         2.01091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08233566     iterations=    11 aa     -1.92907         1.14337        0.112411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20818684     iterations=    10 aa     -2.37783         1.49568        -1.32943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64523995     iterations=    11 aa     0.905252         1.07558       -0.160243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99524131     iterations=    17 aa      2.12663       -0.173349        0.826571    
guidesymopt> BEST orientation guidesym value     -21.30131225     for aa    -0.2557677822        -1.040531816         1.016091028     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4468690     RMS=    0.7369208124E-02
guidesymcheck> mean and sd:         0.4066648408        0.2745354003 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3910827584        0.2595326214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.2412339873        2.1385651649       -3.6112442782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11277 E=    -118.565126048834     steps=  169 RMS= 0.54039E-02 Markov E=    -120.446869016163     t=      690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11278 E=    -119.556300843504     steps=  135 RMS= 0.55522E-02 Markov E=    -120.446869016163     t=      690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11279 E=    -118.929884650592     steps=   83 RMS= 0.69902E-02 Markov E=    -120.446869016163     t=      690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11280 E=    -119.534985378677     steps=   93 RMS= 0.63180E-02 Markov E=    -120.446869016163     t=      690.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11281 E=    -120.836844384470     steps=  100 RMS= 0.72754E-02 Markov E=    -120.446869016163     t=      690.5
guidesymopt> initial guidesym value for identity orientation=    -20.46594614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00978283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73044972     iterations=    16 aa    -0.613154         1.03471         2.14564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58176271     iterations=    12 aa     0.607832        -1.53779        0.398356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96651962     iterations=    17 aa     0.608499        -2.00321       -0.623263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96502110     iterations=    18 aa    -0.633281        -1.26970        -2.30291    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53483437     iterations=    12 aa     0.185993        0.392337        0.134621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27148227     iterations=    10 aa    -0.321585       -0.615849       -0.909186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96502110     iterations=    14 aa      1.19585        0.181145         1.54783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60584025     iterations=     9 aa    -0.816568       -0.604078        -2.73019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70297213     iterations=     9 aa      1.22562        0.344237         2.30504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89692351     iterations=     8 aa     -1.19480        0.720783        -2.86199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96502110     iterations=    17 aa     -2.20495       -0.131502        0.923517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58176271     iterations=     8 aa     0.739633         1.39778       -0.958881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58176271     iterations=    10 aa     0.648257         1.42575       -0.865198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47709383     iterations=    10 aa    -0.963591        -1.72441         1.16744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96651962     iterations=    15 aa     0.459936         1.27924        -2.00199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96502110     iterations=    18 aa     -1.36293        -1.12698        -2.92731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89692351     iterations=    11 aa    -0.396792       -0.816382        0.124301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73044972     iterations=    10 aa     0.519385E-01     1.01212         1.09930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73044972     iterations=     9 aa     0.242536        0.951776        0.736704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58176271     iterations=    10 aa      1.00959         1.28901        -1.23242    
guidesymopt> BEST orientation guidesym value     -21.00978283     for aa     -1.626272876        -2.162868174        -1.342278945     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8368444     RMS=    0.7275366688E-02
guidesymcheck> mean and sd:         0.4717309004        0.3708529230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9376052682        1.9376052682       -3.0644482471
guidesymcheck> mean and sd:         0.4590107020        0.3326537486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4836237516        1.5924828071       -3.2486058405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11282 E=    -120.537665651889     steps=   87 RMS= 0.68454E-02 Markov E=    -120.836844384470     t=      690.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11283 E=    -119.832646381965     steps=  159 RMS= 0.67984E-02 Markov E=    -120.836844384470     t=      690.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11284 E=    -119.788765182626     steps=   62 RMS= 0.62620E-02 Markov E=    -120.836844384470     t=      690.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11285 E=    -120.835327411198     steps=   68 RMS= 0.71170E-02 Markov E=    -120.836844384470     t=      690.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11286 E=    -120.724176469405     steps=  160 RMS= 0.74217E-02 Markov E=    -120.835327411198     t=      690.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11287 E=    -119.765849422600     steps=   84 RMS= 0.66621E-02 Markov E=    -120.835327411198     t=      690.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11288 E=    -119.963082678625     steps=  169 RMS= 0.74772E-02 Markov E=    -120.835327411198     t=      691.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11289 E=    -119.647771157619     steps=  105 RMS= 0.79296E-02 Markov E=    -120.835327411198     t=      691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11290 E=    -120.458590884713     steps=   93 RMS= 0.61367E-02 Markov E=    -120.835327411198     t=      691.1
guidesymopt> initial guidesym value for identity orientation=    -20.54134589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15639560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92100828     iterations=    11 aa     0.866402        0.382892E-01    -1.20278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74803210     iterations=    10 aa     -1.75806        0.190894        -2.48301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09114256     iterations=     6 aa     -1.32477         1.57054       -0.190628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75674626     iterations=     7 aa    -0.237983       -0.458724        0.626546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68353921     iterations=    10 aa    -0.728413E-01    0.110311        -1.58000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61193471     iterations=    10 aa     -2.25463         1.47448        0.236495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76210318     iterations=    12 aa    -0.639059         1.09652        -1.66389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92100828     iterations=    11 aa     0.217316        0.838726         1.19420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75674626     iterations=     8 aa     0.150009         2.72355        0.479626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76210318     iterations=    10 aa     -1.01085        0.498479       -0.638290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25397344     iterations=    14 aa     0.290549       -0.353543        -2.33148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00568693     iterations=    10 aa      2.49056        0.150193E-01    -1.03396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74592361     iterations=    16 aa     0.503326         1.45430       -0.706088    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68353921     iterations=    10 aa     -1.27526         2.94076        0.156806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50438815     iterations=     7 aa    -0.799348        -1.88964         1.33646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51847731     iterations=    10 aa    -0.757387         2.01843        -1.29971    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15639560     iterations=    10 aa    -0.242030        0.918066        -1.04071    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17164339     iterations=    18 aa     0.232270E-02     1.20841        -1.42363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00568693     iterations=     8 aa    -0.376575       -0.816948        0.177080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66462433     iterations=    15 aa     0.585613E-01     1.44085        0.811694    
guidesymopt> BEST orientation guidesym value     -21.17164339     for aa     0.2322695933E-02     1.208405498        -1.423627521     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4585909     RMS=    0.6136704673E-02
guidesymcheck> mean and sd:         0.4417791537        0.2973072548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4591236934        0.3663046155 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.8763417629        2.7364396041       -2.9588089229
      23        1.9470084031        2.5978966651       -3.6100555175
guidesymcheck> suggest replacing atom       23 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11291 E=     -120.4580383719 steps=   51 RMS= 0.62489E-02                               t=      691.2
guidesymcheck> suggest replacing atom       27 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11292 E=     -120.3537889390 steps=   89 RMS= 0.63395E-02                               t=      691.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11293 E=    -120.182758682884     steps=  108 RMS= 0.68901E-02 Markov E=    -120.458590884713     t=      691.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11294 E=    -120.307129783293     steps=   62 RMS= 0.55502E-02 Markov E=    -120.458590884713     t=      691.3
guidesymopt> initial guidesym value for identity orientation=    -20.50444720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67920292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39018736     iterations=    11 aa    -0.640026        0.876685        0.907675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62542336     iterations=    11 aa     -2.92686       -0.233373       -0.516957    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11132254     iterations=     7 aa     0.677527       -0.707398        0.196655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59879059     iterations=    11 aa     0.294663        -1.61030         1.39084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90115959     iterations=    14 aa     0.908947       -0.170978         1.75762    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22556794     iterations=    21 aa     0.757566        -1.93225       -0.398345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11132254     iterations=    10 aa     -2.36327       -0.227799E-01     1.00299    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22556794     iterations=    17 aa     0.955803         1.14103        -2.41639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77880415     iterations=    13 aa    -0.485899        0.729486        -3.48275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71399847     iterations=    13 aa     0.883469        0.639350         1.95147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56595693     iterations=    12 aa      1.35610        0.525673       -0.846316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11132254     iterations=    12 aa     0.812934E-01    -1.02720        -1.05805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71399847     iterations=    20 aa    -0.725985        -2.89264         1.42947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02327753     iterations=     8 aa     0.880960        0.127599       -0.989269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90115959     iterations=    16 aa     -2.41565        0.647964        0.802825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76777393     iterations=    17 aa     0.598275         1.87619         2.08181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90115959     iterations=    21 aa     0.895902       -0.194874         1.70540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68734800     iterations=    15 aa    -0.412849        -1.12363       -0.305156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58159490     iterations=     6 aa     -1.51859        0.193564        0.314568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02327753     iterations=     6 aa     -2.35297       -0.223784       -0.584742    
guidesymopt> BEST orientation guidesym value     -21.22556794     for aa     0.7575662248        -1.932254044       -0.3983446892     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3071298     RMS=    0.5550179583E-02
guidesymcheck> mean and sd:         0.3987322882        0.2947956092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.6440424532        1.6440424532       -2.8854748611
guidesymcheck> mean and sd:         0.4300306918        0.3074020197 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11295 E=    -120.187889009766     steps=  107 RMS= 0.77153E-02 Markov E=    -120.307129783293     t=      691.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11296 E=    -119.873749452061     steps=   97 RMS= 0.73878E-02 Markov E=    -120.307129783293     t=      691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11297 E=    -120.188471207503     steps=   55 RMS= 0.39811E-02 Markov E=    -120.307129783293     t=      691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11298 E=    -120.343860516635     steps=  100 RMS= 0.79842E-02 Markov E=    -120.307129783293     t=      691.6
guidesymopt> initial guidesym value for identity orientation=    -20.55688855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67494931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16990316     iterations=    14 aa     -1.15280        -1.19012         2.63733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02610193     iterations=     7 aa     -2.32592         1.06651        -1.04113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56701202     iterations=     6 aa    -0.147427        -2.26640        -1.61775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15911845     iterations=    19 aa     -1.23256       -0.921985         2.61439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63274005     iterations=    15 aa      2.21475        -1.36533        0.874913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69162759     iterations=     8 aa      1.13962        -1.28400        0.952753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02610193     iterations=    10 aa     0.758320        0.407496       -0.331803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42557155     iterations=     8 aa     -1.16682         1.07040       -0.928157E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67494931     iterations=    11 aa    -0.531704E-01   -0.106888         2.69308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60494903     iterations=    13 aa    -0.324991         1.56191         1.47960    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88620592     iterations=    12 aa     -1.16128        -1.94073        0.108072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64148057     iterations=    15 aa     0.315907        -1.17042        0.807708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88620592     iterations=     9 aa    -0.923303        0.861207         2.65807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15911845     iterations=    20 aa     -1.26441       -0.491953         2.18158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84597889     iterations=    12 aa    -0.348710       -0.801029        0.240065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71166415     iterations=    13 aa    -0.797993        0.143754         2.64836    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16990316     iterations=    10 aa      2.00871       -0.528732        0.621153    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69162759     iterations=     8 aa      1.20854        -1.23936         1.02166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46208381     iterations=    13 aa      1.64499        -1.25808       -0.723911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02610193     iterations=     8 aa     -2.40759        0.377216       -0.817602    
guidesymopt> BEST orientation guidesym value     -21.16990316     for aa      2.008714693       -0.5287321793        0.6211527390     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3438605     RMS=    0.7984233703E-02
guidesymcheck> mean and sd:         0.4112379400        0.2704069259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4459191982        0.3236076134 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11299 E=    -119.627946009202     steps=   78 RMS= 0.73566E-02 Markov E=    -120.343860516635     t=      691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11300 E=    -120.589660293605     steps=   66 RMS= 0.74746E-02 Markov E=    -120.343860516635     t=      691.7
guidesymopt> initial guidesym value for identity orientation=    -20.42496817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50243398    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56506422     iterations=    16 aa     -1.92822        0.413708         1.86218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54336800     iterations=    16 aa     -1.27108         1.15832        -1.02712    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08548406     iterations=    15 aa     -1.56661        -2.20549        -1.35252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45537699     iterations=    16 aa     0.275417E-01   -0.476320         1.58162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49232724     iterations=     9 aa     0.547225        0.421498        -1.80927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42892067     iterations=    26 aa     -1.61075       -0.882979        -1.15219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97633887     iterations=    19 aa     -2.36624        -1.13447         1.41616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56506422     iterations=    11 aa    -0.270117         1.55812        0.118304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45537699     iterations=    13 aa      1.47456         2.28354        0.101760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83467376     iterations=     9 aa     0.849042        -2.49038         1.16347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83467376     iterations=    10 aa     0.868922       -0.870648        -2.61719    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97633887     iterations=    24 aa     -1.33966         1.67005        0.726743E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45537699     iterations=     7 aa     0.258837       -0.492520         2.41359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42892067     iterations=    10 aa     -1.08749         1.26606         1.57788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54154888     iterations=     9 aa     -2.55145        0.493025         1.24619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97633887     iterations=    23 aa     -1.67499         1.35955        0.320573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65879920     iterations=     8 aa    -0.526327        0.928337         2.12253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06321155     iterations=    12 aa      2.17328        0.175394       -0.831784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97633887     iterations=    12 aa     -2.19570        -1.74690         1.53298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54336800     iterations=    29 aa     -1.03938        -1.56363         1.55347    
guidesymopt> BEST orientation guidesym value     -21.08548406     for aa     -1.566605632        -2.205486234        -1.352519234     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5896603     RMS=    0.7474587781E-02
guidesymcheck> mean and sd:         0.4091367221        0.3081429828 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8989597032        1.8989597032       -3.0179526604
guidesymcheck> mean and sd:         0.4290515576        0.3283797197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4146443998        1.5488531783       -3.7010098274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11301 E=    -120.589223003034     steps=   61 RMS= 0.71402E-02 Markov E=    -120.589660293605     t=      691.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11302 E=    -119.068464102571     steps=  128 RMS= 0.63523E-02 Markov E=    -120.589223003034     t=      691.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11303 E=    -120.590300488133     steps=   64 RMS= 0.67678E-02 Markov E=    -120.589223003034     t=      691.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11304 E=    -120.389186119172     steps=  110 RMS= 0.51517E-02 Markov E=    -120.590300488133     t=      692.0
guidesymopt> initial guidesym value for identity orientation=    -20.58672820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71295762    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12836657     iterations=    14 aa     0.116160         1.05390        -1.79088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57183916     iterations=    12 aa     0.221163        0.246324E-01     2.70655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09311266     iterations=    14 aa    -0.631449       -0.588199       -0.758343    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17526721     iterations=    12 aa      2.15795        0.785150       -0.594253    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30790764     iterations=    14 aa     0.514951        -1.04977       -0.747405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92771678     iterations=    13 aa     0.295284E-01     1.36173        0.630554E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17526721     iterations=    13 aa      1.56292         1.59055       -0.119088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59899358     iterations=    17 aa      1.34524        0.938312        0.588459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44289592     iterations=    12 aa     0.167883E-01    0.202655         1.87351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17526721     iterations=    11 aa      2.40759        0.354109E-01   -0.919067    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30790764     iterations=    12 aa    -0.181819         2.14525       -0.980848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71295762     iterations=    14 aa    -0.503061E-01    0.662291E-01   -0.174464    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30790764     iterations=    10 aa     -1.52427         1.30026       -0.162918E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70075845     iterations=     9 aa    -0.691242        -2.23446       -0.246686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68133368     iterations=     9 aa      1.91928        0.361744        0.287553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61523556     iterations=    12 aa     0.817858        0.379682        -2.65972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82549558     iterations=    16 aa     -2.15550       -0.675487       -0.371842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70075845     iterations=     9 aa    -0.460278        0.734292         1.15445    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.30790764     iterations=     7 aa     0.714175         2.24079        -1.39421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70075845     iterations=     6 aa     0.983996        0.323786        -2.23393    
guidesymopt> BEST orientation guidesym value     -21.30790764     for aa     0.7141753433         2.240787358        -1.394212037     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3891861     RMS=    0.5151730857E-02
guidesymcheck> mean and sd:         0.4288004592        0.3766830999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1167942228        2.1167942228       -3.3837322433
guidesymcheck> mean and sd:         0.4091608860        0.3204972976 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4280242518        2.8636978151       -3.8343118201
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11305 E=    -118.838308900100     steps=  145 RMS= 0.38866E-02 Markov E=    -120.389186119172     t=      692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11306 E=    -120.389161312470     steps=   74 RMS= 0.59188E-02 Markov E=    -120.389186119172     t=      692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11307 E=    -120.872354668110     steps=  116 RMS= 0.64745E-02 Markov E=    -120.389161312470     t=      692.2
guidesymopt> initial guidesym value for identity orientation=    -20.61681607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71357974    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82764555     iterations=    14 aa    -0.943874       -0.734061E-01     3.00463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71357974     iterations=    21 aa     0.632605E-01    0.942855E-01    -2.10505    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89684075     iterations=    13 aa     0.717532        0.881669       -0.339827E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59542414     iterations=     5 aa      1.25644        -1.76949        0.628146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.47456257     iterations=    14 aa    -0.314825        -1.36723        -1.89711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75520459     iterations=    11 aa    -0.787426         1.26187        -1.77507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56384375     iterations=    14 aa      1.19373         1.32048        -1.56096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66820693     iterations=    15 aa     -1.56364        -1.18739       -0.756049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83912071     iterations=     7 aa     0.385495         2.63017       -0.537128    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47456257     iterations=    10 aa     -1.92092        0.604406        0.510291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82764555     iterations=    13 aa     -2.90762       -0.476115       -0.924656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75520459     iterations=     9 aa      1.87933        0.131251        0.425241E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71255913     iterations=    13 aa     -1.15275         1.74693        -1.91858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10458588     iterations=    11 aa     -1.65576        -1.48748        0.932118E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98392163     iterations=    11 aa    -0.520453        0.630245        0.521887E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84111266     iterations=    10 aa     -2.13358       -0.135403         2.45237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14980086     iterations=    16 aa     -1.66643         1.97689         1.46506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75520459     iterations=    11 aa     -1.00931        0.943224        -1.34920    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71357974     iterations=    16 aa     -2.82965         1.53057       -0.867027E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60825969     iterations=    12 aa      2.50805         1.84159       -0.275114    
guidesymopt> BEST orientation guidesym value     -21.47456257     for aa     -1.920915780        0.6044056595        0.5102913935     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8723547     RMS=    0.6474481224E-02
guidesymcheck> mean and sd:         0.4112898510        0.3814966065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0659031613        2.0659031613       -3.3717998991
guidesymcheck> mean and sd:         0.4136235077        0.3375712690 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11308 E=    -120.091728558068     steps=  133 RMS= 0.62634E-02 Markov E=    -120.872354668110     t=      692.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11309 E=    -120.884219179084     steps=   58 RMS= 0.77048E-02 Markov E=    -120.872354668110     t=      692.3
guidesymopt> initial guidesym value for identity orientation=    -20.58375786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15049882    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62519589     iterations=    15 aa    -0.111171        -2.08789         2.04789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97908881     iterations=    16 aa     -2.34040        0.522015       -0.909506    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15049882     iterations=    19 aa     -1.62349        -2.10691        -1.37989    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15049882     iterations=    19 aa      2.34552        0.125970        0.940319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90414504     iterations=    10 aa     0.740114        0.257143         2.48923    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15049882     iterations=    17 aa    -0.367373        0.918230       -0.693458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62519589     iterations=    11 aa     0.291111         1.97536         1.95409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90414504     iterations=    11 aa    -0.162957       -0.644647        -1.66522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88136678     iterations=    11 aa     0.407894         1.05793        0.512592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88136678     iterations=    15 aa      1.80966        -1.80099         1.58705    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15049882     iterations=    18 aa      1.96742         2.01146         1.47666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53526311     iterations=     6 aa     0.191119       -0.193012E-01     1.81745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39802168     iterations=     8 aa     -1.38756        -2.52110        0.152555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90414504     iterations=     5 aa     0.725922        0.158623         2.26370    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26264350     iterations=     6 aa      1.27469        0.935254E-01     1.35611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73065139     iterations=     9 aa     0.156155        -1.16764        -2.51447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67225938     iterations=     9 aa     -1.27149        0.189097       -0.367853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15049882     iterations=    11 aa     0.427641        -2.20654       -0.633325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04974276     iterations=     9 aa    -0.247827       -0.778004        0.144109    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26264350     iterations=    11 aa    -0.654996         1.93678       -0.696607    
guidesymopt> BEST orientation guidesym value     -21.26264350     for aa      1.274686667        0.9352540427E-01     1.356112828     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8842192     RMS=    0.7704837876E-02
guidesymcheck> mean and sd:         0.4488743823        0.3698289521 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4500217736        0.4147005242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1977189649        2.6262518001       -3.3819132158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11310 E=    -121.235967607825     steps=   52 RMS= 0.71163E-02 Markov E=    -120.884219179084     t=      692.4
guidesymopt> initial guidesym value for identity orientation=    -20.34354423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95929078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04110338     iterations=    13 aa    -0.505982       -0.964335        0.387912    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74898271     iterations=    17 aa     -1.52786        -1.64680        0.197360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44186800     iterations=     9 aa    -0.563240E-01    -1.90283         1.90451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95929078     iterations=    13 aa      1.15658        -1.82252       -0.268592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17490013     iterations=     8 aa     0.492768E-01    0.521468         3.03679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35004606     iterations=    10 aa    -0.203836         1.05118        0.160794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51780240     iterations=     6 aa     0.487209        0.163521        -2.69015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95929078     iterations=    14 aa      2.00268       -0.855353        0.428344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95929078     iterations=     7 aa      2.20887       -0.341816        0.706090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68438561     iterations=    12 aa     0.913540E-01   -0.827600       -0.119973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23725307     iterations=     8 aa     -1.53516       -0.266118        -1.33391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51831848     iterations=    25 aa     -1.56683        0.721131         1.85309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95929078     iterations=     7 aa     0.992391         1.08663        -2.70762    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04110338     iterations=    13 aa      2.22949        0.582679E-01    -1.00227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41530042     iterations=     6 aa    -0.677241         1.46848        -1.96052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41530042     iterations=    11 aa    -0.820616        -1.24280         1.56707    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99037049     iterations=     7 aa     -2.23047        0.289891        0.872599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31476220     iterations=    13 aa     0.943150        -3.22508       -0.649448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95929078     iterations=    18 aa     -1.07412        0.724588E-01     1.28713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68438561     iterations=     7 aa     0.384989       -0.751184        0.564490    
guidesymopt> BEST orientation guidesym value     -21.04110338     for aa    -0.5059817637       -0.9643350903        0.3879122919     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2359676     RMS=    0.7116322381E-02
guidesymcheck> mean and sd:         0.4609254032        0.3270786598 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4534744874        0.3376473770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7325297418        2.7413698696       -3.5607155323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11311 E=    -121.236321379857     steps=   57 RMS= 0.68697E-02 Markov E=    -121.235967607825     t=      692.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11312 E=    -118.637125099053     steps=  128 RMS= 0.65094E-02 Markov E=    -121.236321379857     t=      692.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11313 E=    -120.141375569947     steps=  147 RMS= 0.78739E-02 Markov E=    -121.236321379857     t=      692.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11314 E=    -120.067156837559     steps=  129 RMS= 0.78954E-02 Markov E=    -121.236321379857     t=      692.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11315 E=    -121.298036908515     steps=  113 RMS= 0.68810E-02 Markov E=    -121.236321379857     t=      692.8
guidesymopt> initial guidesym value for identity orientation=    -19.87851342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00662979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39595338     iterations=    16 aa     -2.41487        0.322331E-01   -0.902766    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43574151     iterations=    14 aa    -0.195010E-01     2.31816       -0.617204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29829752     iterations=    11 aa     0.249933       -0.857792         1.02774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09230410     iterations=     7 aa      1.55857         1.47125         1.18008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32689322     iterations=    11 aa     -2.16707       -0.508257        -1.68853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22366554     iterations=    24 aa    -0.709557       -0.726227         2.43064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92379639     iterations=     7 aa     0.659822        -2.68467       -0.311048    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67126277     iterations=    18 aa      2.24480       -0.336842E-01    -1.08563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09711272     iterations=    13 aa     0.110807E-01     1.88202         2.22577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40165184     iterations=    14 aa    -0.226117         1.06180        -1.04427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40165184     iterations=    12 aa      1.96114       -0.861916        0.439486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37284190     iterations=     9 aa     0.193253       -0.533755       -0.357981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15836721     iterations=    10 aa      1.34397         1.36857       -0.580967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11501412     iterations=    14 aa     0.469092        0.283812        -2.32062    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67126277     iterations=     9 aa     0.474754        -1.21181         1.84374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22366554     iterations=    14 aa    -0.462999        -2.67088        -1.03191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92715828     iterations=    10 aa    -0.423859         1.01114        0.495143    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67126277     iterations=     8 aa     0.740697         1.92933        0.379447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14003738     iterations=    11 aa    -0.236005         1.28914         1.35271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01597072     iterations=     8 aa    -0.721760        0.967683E-01    -2.80648    
guidesymopt> BEST orientation guidesym value     -20.67126277     for aa     0.4747538147        -1.211812333         1.843743224     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2980369     RMS=    0.6881039307E-02
guidesymcheck> mean and sd:         0.5121795851        0.4025120095 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4985790154        0.3902000242 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11316 E=    -120.903280266006     steps=  131 RMS= 0.51554E-02 Markov E=    -121.298036908515     t=      692.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11317 E=    -119.941200617908     steps=  109 RMS= 0.76907E-02 Markov E=    -121.298036908515     t=      692.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11318 E=    -120.812317005221     steps=   87 RMS= 0.72378E-02 Markov E=    -121.298036908515     t=      693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11319 E=    -120.847410245322     steps=   83 RMS= 0.60110E-02 Markov E=    -121.298036908515     t=      693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11320 E=    -121.298399997752     steps=   69 RMS= 0.65448E-02 Markov E=    -121.298036908515     t=      693.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11321 E=    -120.367965877355     steps=   79 RMS= 0.74296E-02 Markov E=    -121.298399997752     t=      693.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11322 E=    -121.043764411537     steps=  126 RMS= 0.74690E-02 Markov E=    -121.298399997752     t=      693.2
guidesymopt> initial guidesym value for identity orientation=    -20.06481112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11230119    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24291431     iterations=     6 aa     0.728090        0.437443E-01    -1.62158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06965467     iterations=     8 aa     -1.93477       -0.744752        -2.19761    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28965237     iterations=    17 aa     -1.29000         1.10587        -1.11637    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48756047     iterations=     7 aa     0.242980        -1.76449        0.242270    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64272280     iterations=     9 aa    -0.668355        -1.31282        -2.28305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39663153     iterations=    10 aa      1.39916        0.238631E-02    -1.65212    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64272280     iterations=    10 aa     -1.18871         1.65301       -0.284411    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75672228     iterations=    17 aa      1.56248         1.36518       -0.208315    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75672228     iterations=    18 aa    -0.379888E-01     2.18307        0.837286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48756047     iterations=    18 aa      1.46618        0.708917        -1.77267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39663153     iterations=    12 aa     0.647577         1.02824        0.775444E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14222547     iterations=     6 aa     0.402059         2.06960       -0.553504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13129922     iterations=    10 aa      1.65576        0.651010       -0.387983E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39663153     iterations=     7 aa     -1.44839         1.03480         2.56077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39663153     iterations=    10 aa     0.201059         1.23519        0.775104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48756047     iterations=     7 aa    -0.165994         1.36133        0.255521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41354816     iterations=    14 aa    -0.983973        0.600862        0.362361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64272280     iterations=     9 aa      1.17166         1.02831         2.47357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41354816     iterations=     8 aa      1.93530       -0.642658        0.550348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48756047     iterations=    12 aa      1.11095         1.01013        -1.32520    
guidesymopt> BEST orientation guidesym value     -20.75672228     for aa      1.562478391         1.365176163       -0.2083146724     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0437644     RMS=    0.7469006133E-02
guidesymcheck> mean and sd:         0.4715871728        0.3598492464 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5007589139        0.4110668914 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11323 E=    -119.263114333664     steps=   99 RMS= 0.74064E-02 Markov E=    -121.043764411537     t=      693.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11324 E=    -120.002204803223     steps=   96 RMS= 0.49307E-02 Markov E=    -121.043764411537     t=      693.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11325 E=    -120.177712595896     steps=   96 RMS= 0.74318E-02 Markov E=    -121.043764411537     t=      693.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11326 E=    -120.058865252535     steps=   69 RMS= 0.76591E-02 Markov E=    -121.043764411537     t=      693.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11327 E=    -119.423477289175     steps=   91 RMS= 0.75510E-02 Markov E=    -121.043764411537     t=      693.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11328 E=    -121.134918285871     steps=   63 RMS= 0.77304E-02 Markov E=    -121.043764411537     t=      693.5
guidesymopt> initial guidesym value for identity orientation=    -20.06450196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32765930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94471030     iterations=     8 aa     0.293330       -0.462372         1.61281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09164865     iterations=    14 aa     0.898586        -2.79760        0.449505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20795723     iterations=     8 aa      2.20422         1.96881       -0.803037    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45817960     iterations=     8 aa     -1.57964        0.723719         1.84710    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66769389     iterations=    17 aa    -0.935348       -0.472656       -0.776474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03954648     iterations=     6 aa     0.450217        -2.01625       -0.197175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97791454     iterations=    12 aa    -0.733518E-01     2.92573        0.509510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20795723     iterations=    13 aa    -0.836612         2.47931       -0.180719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45817960     iterations=     8 aa     -2.17346       -0.368110        -1.87064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58283595     iterations=    18 aa     -1.13524        0.161763        -2.47464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44137044     iterations=     9 aa    -0.127800E-01    -2.01723        0.793952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32765930     iterations=    17 aa      1.06217        -2.79913       -0.294236E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36863088     iterations=     8 aa      1.45999        -1.88591       -0.301458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21692973     iterations=     8 aa     -1.24450         1.44637       -0.739289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44137044     iterations=    12 aa     -1.56750        -1.16791       -0.423921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09262630     iterations=    12 aa      1.88341       -0.565726       -0.140345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84866978     iterations=    12 aa      1.71101        -1.21927         2.20200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44137044     iterations=     7 aa    -0.769815        -1.78161        0.271608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32765930     iterations=     9 aa    -0.116662        0.981134E-01    0.751957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44137044     iterations=    14 aa    -0.583941E-02    -2.01827        0.798294    
guidesymopt> BEST orientation guidesym value     -20.66769389     for aa    -0.9353478924       -0.4726557185       -0.7764736007     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1349183     RMS=    0.7730368346E-02
guidesymcheck> mean and sd:         0.5009405207        0.3898973082 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8510858138        1.8510858138       -3.7384087362
guidesymcheck> mean and sd:         0.4657356485        0.3217975484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4952664948        2.2070876754       -3.8539141658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11329 E=    -120.308145450361     steps=   76 RMS= 0.74902E-02 Markov E=    -121.134918285871     t=      693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11330 E=    -120.315069074852     steps=   74 RMS= 0.76402E-02 Markov E=    -121.134918285871     t=      693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11331 E=    -118.571550763190     steps=  109 RMS= 0.72003E-02 Markov E=    -121.134918285871     t=      693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11332 E=    -119.795926341322     steps=   94 RMS= 0.56766E-02 Markov E=    -121.134918285871     t=      693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11333 E=    -120.307153288756     steps=   81 RMS= 0.50964E-02 Markov E=    -121.134918285871     t=      693.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11334 E=    -120.806396465541     steps=   98 RMS= 0.68625E-02 Markov E=    -121.134918285871     t=      693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11335 E=    -119.784757389525     steps=  179 RMS= 0.59255E-02 Markov E=    -121.134918285871     t=      694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11336 E=    -119.924630844363     steps=  107 RMS= 0.76697E-02 Markov E=    -121.134918285871     t=      694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11337 E=    -121.135095882975     steps=   61 RMS= 0.51091E-02 Markov E=    -121.134918285871     t=      694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11338 E=    -120.859756303160     steps=   62 RMS= 0.61087E-02 Markov E=    -121.135095882975     t=      694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11339 E=    -120.235064993413     steps=   88 RMS= 0.79615E-02 Markov E=    -121.135095882975     t=      694.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11340 E=    -121.126998091797     steps=   68 RMS= 0.67343E-02 Markov E=    -121.135095882975     t=      694.2
guidesymopt> initial guidesym value for identity orientation=    -20.14340004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37095582    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55517961     iterations=    14 aa      1.99549       -0.636878         1.76052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29868982     iterations=    16 aa      1.40311        0.464769        -3.03220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11319270     iterations=    16 aa      1.47348        -1.39552        -1.62420    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93448811     iterations=    14 aa      2.37901        -1.11499        -1.25490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43124997     iterations=     7 aa     -1.46040        0.228518       -0.248449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36544148     iterations=    28 aa     -1.92372         1.20065        0.134326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25740356     iterations=     9 aa      2.77727       -0.282999       -0.653634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25740356     iterations=     7 aa      2.43151         1.06235       -0.356314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49662983     iterations=    14 aa      1.98173        -1.00393        0.382485    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93448811     iterations=    12 aa     0.751602         2.12300        0.392114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25710681     iterations=    10 aa    -0.701871         1.47530        -2.15146    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93448811     iterations=    15 aa     0.189714        -1.02349         1.62696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55517961     iterations=     8 aa     -1.86632        0.374001         2.11519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50166880     iterations=    12 aa     -2.14210         1.29601        -1.73843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50166880     iterations=    12 aa      1.46771       -0.361685        -2.01136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55517961     iterations=    13 aa      1.09453        -1.42197        0.965453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48986865     iterations=    17 aa      2.69677        0.141586        -1.33535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67358607     iterations=    17 aa     -1.56505         2.40338        -1.47107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50166880     iterations=     9 aa    -0.350037        -1.93980        0.594214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66085964     iterations=    16 aa     -2.05352        -1.36481         1.57254    
guidesymopt> BEST orientation guidesym value     -20.93448811     for aa     0.7516021620         2.122999789        0.3921143096     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1269981     RMS=    0.6734285159E-02
guidesymcheck> mean and sd:         0.3999392919        0.2587181416 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4523170012        0.3256329362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5130536669        2.4843312087       -3.7253433510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11341 E=    -119.944424878779     steps=  130 RMS= 0.75213E-02 Markov E=    -121.126998091797     t=      694.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11342 E=    -120.272832851803     steps=  114 RMS= 0.69121E-02 Markov E=    -121.126998091797     t=      694.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11343 E=    -121.126120063443     steps=   61 RMS= 0.67716E-02 Markov E=    -121.126998091797     t=      694.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11344 E=    -121.027268319126     steps=   59 RMS= 0.58302E-02 Markov E=    -121.126120063443     t=      694.4
guidesymopt> initial guidesym value for identity orientation=    -20.00301321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73610847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39687267     iterations=     9 aa     0.552685         2.06132         1.85697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58182237     iterations=    16 aa     0.894130        0.735617E-01   -0.985268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47741438     iterations=     7 aa     0.488405        -1.67185        0.443370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99562041     iterations=    16 aa     -1.41361        0.941559        -1.48228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46642375     iterations=    18 aa    -0.886406       -0.901371         2.70685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46642375     iterations=    13 aa    -0.702859        0.515395        0.111034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03000333     iterations=    10 aa     -2.46159        -1.33876       -0.100920    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98291776     iterations=    15 aa    -0.862638       -0.368664       -0.885916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39687267     iterations=    10 aa      1.59880        0.627701        0.599138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33606811     iterations=    11 aa     0.700097         1.79855         2.41091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46642375     iterations=    15 aa     0.414672E-01    0.998200        -1.70844    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98291776     iterations=    23 aa      1.89670         1.22464       -0.332166    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98291776     iterations=    13 aa    -0.639795       -0.641758       -0.174752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46642375     iterations=    15 aa    -0.695666        0.524738        0.857103E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53877711     iterations=    18 aa    -0.339168        0.926580         2.50521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23531968     iterations=     6 aa      2.61501        -1.28639        0.475721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16685069     iterations=     7 aa      1.96400       -0.905110        -2.10665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16685069     iterations=     9 aa    -0.689197        -1.38745        0.926567E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43499860     iterations=    14 aa    -0.146028         1.89406       -0.777814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46642375     iterations=    16 aa    -0.667796        0.559333       -0.974339E-02
guidesymopt> BEST orientation guidesym value     -20.98291776     for aa    -0.8626376421       -0.3686640067       -0.8859164442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0272683     RMS=    0.5830240400E-02
guidesymcheck> mean and sd:         0.4845358163        0.4192735570 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.7864779708        1.7864779708       -3.7314235981
      12        2.2656208702        2.2656208702       -3.6552235229
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11345 E=     -120.1354476143 steps=   41 RMS= 0.77660E-02                               t=      694.5
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11346 E=     -119.5323432623 steps=  118 RMS= 0.68831E-02                               t=      694.6
guidesymcheck> mean and sd:         0.4127602915        0.2934506748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3287797946        3.1152577654       -2.9003111729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11347 E=    -119.170828941012     steps=  156 RMS= 0.59691E-02 Markov E=    -121.027268319126     t=      694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11348 E=    -120.282551450053     steps=   69 RMS= 0.62782E-02 Markov E=    -121.027268319126     t=      694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11349 E=    -120.591157350164     steps=  134 RMS= 0.73079E-02 Markov E=    -121.027268319126     t=      694.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11350 E=    -120.469418693930     steps=  125 RMS= 0.68891E-02 Markov E=    -121.027268319126     t=      694.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11351 E=    -119.422633864707     steps=  110 RMS= 0.75458E-02 Markov E=    -121.027268319126     t=      694.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11352 E=    -120.770656662532     steps=  105 RMS= 0.72988E-02 Markov E=    -121.027268319126     t=      695.0
guidesymopt> initial guidesym value for identity orientation=    -19.92589663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71083216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11721342     iterations=     8 aa     0.239771        0.565440        0.620018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10144382     iterations=    11 aa      2.59685        -1.61421        0.130586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39697646     iterations=     9 aa     -1.44550        -2.42647         1.83655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37602835     iterations=     8 aa    -0.837426        0.394150        0.752607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37602835     iterations=    25 aa     -1.06574       -0.311320         2.07259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10144382     iterations=     9 aa    -0.120931        0.607345E-01     1.79972    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71083216     iterations=    11 aa    -0.641017         2.37329        0.963639    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71083216     iterations=     6 aa      2.42688       -0.271685E-01   -0.900482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95571989     iterations=    14 aa    -0.315784         1.61135         1.19711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20840984     iterations=    10 aa      1.62299       -0.236292       -0.153632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10144382     iterations=    10 aa      2.96744       -0.836605        0.161279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60756831     iterations=    14 aa      1.18083        0.116859         1.92031    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71083216     iterations=     8 aa      1.00814         2.02333        0.250042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20840984     iterations=     9 aa     -1.39326        0.646746       -0.625106    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71083216     iterations=    18 aa     0.519256       -0.993201         2.16177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37602835     iterations=    13 aa      1.03990        -1.99887       -0.266201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39697646     iterations=     7 aa      1.14444         2.12233        -1.55243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25656842     iterations=    10 aa     -1.18016        -1.39344        -1.11335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46460317     iterations=    20 aa     0.723044        0.644289        0.657040E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37602835     iterations=    16 aa      2.42360        0.812121         1.13862    
guidesymopt> BEST orientation guidesym value     -20.71083216     for aa      2.114846688        0.9000394584       -0.5013592187     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7706567     RMS=    0.7298791021E-02
guidesymcheck> mean and sd:         0.4277900957        0.2823775802 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4461573455        0.3524021712 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5597361959        2.4053227755       -3.6731788340
      12        1.9305722553        2.6789270069       -3.8074249600
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11353 E=     -120.7026227971 steps=   60 RMS= 0.56547E-02                               t=      695.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11354 E=     -119.2419308700 steps=   84 RMS= 0.73928E-02                               t=      695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11355 E=    -120.056035646248     steps=  195 RMS= 0.45550E-02 Markov E=    -120.770656662532     t=      695.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11356 E=    -120.040049838669     steps=  135 RMS= 0.67106E-02 Markov E=    -120.770656662532     t=      695.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11357 E=    -119.688595031253     steps=   79 RMS= 0.79544E-02 Markov E=    -120.770656662532     t=      695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11358 E=    -121.010020944386     steps=   78 RMS= 0.64569E-02 Markov E=    -120.770656662532     t=      695.4
guidesymopt> initial guidesym value for identity orientation=    -19.83275884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31932774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91002906     iterations=     8 aa     0.140637E-01    0.395966       -0.890886E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31932774     iterations=     8 aa     -2.09619       -0.506760         1.23085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14136345     iterations=    15 aa      1.24066         1.00555         1.92694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22882516     iterations=     8 aa     0.702849        0.406657E-01    -1.53045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14136345     iterations=    15 aa     -1.61850        -1.53318         1.60682    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58717714     iterations=    11 aa      2.45138       -0.284836        -1.04539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22882516     iterations=    13 aa    -0.100361        0.709805         1.65388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30522300     iterations=    11 aa    -0.288579        -1.18173         1.40924    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58717714     iterations=    14 aa      1.64393         1.50631       -0.187961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07941879     iterations=    11 aa     0.558743         3.21385        0.111898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31932774     iterations=    18 aa      1.34782        0.703922         2.05339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14900582     iterations=    13 aa     -1.72893        0.399831        -2.49346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07941879     iterations=     9 aa    -0.185285       -0.460010E-02     2.50999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86700229     iterations=     7 aa     -1.54699        -1.52786       -0.916975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91697500     iterations=    13 aa    -0.517585E-01    -1.47371        0.108689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32123667     iterations=    12 aa     0.945430        -2.52840         1.19608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07941879     iterations=    11 aa    -0.161002        -3.00656       -0.807087E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47255866     iterations=    15 aa      1.05802       -0.212673         1.34435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14136345     iterations=    14 aa     -1.89500       -0.606996         1.08049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32123667     iterations=    13 aa     -1.23543        -1.97172        0.434936    
guidesymopt> BEST orientation guidesym value     -20.58717714     for aa      1.643933822         1.506312845       -0.1879611398     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0100209     RMS=    0.6456925026E-02
guidesymcheck> mean and sd:         0.4595964127        0.3258806535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4955315188        0.3969886178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0597222490        2.6742471157       -3.7700004435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11359 E=    -119.305700906608     steps=   96 RMS= 0.70998E-02 Markov E=    -121.010020944386     t=      695.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11360 E=    -120.491528239918     steps=  101 RMS= 0.66963E-02 Markov E=    -121.010020944386     t=      695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11361 E=    -119.386786651605     steps=  100 RMS= 0.52480E-02 Markov E=    -121.010020944386     t=      695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11362 E=    -121.009845417286     steps=   55 RMS= 0.68294E-02 Markov E=    -121.010020944386     t=      695.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11363 E=    -120.106865279910     steps=  160 RMS= 0.76633E-02 Markov E=    -121.009845417286     t=      695.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11364 E=    -121.009688174366     steps=   63 RMS= 0.65110E-02 Markov E=    -121.009845417286     t=      695.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11365 E=    -120.474054002594     steps=   93 RMS= 0.77835E-02 Markov E=    -121.009688174366     t=      695.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11366 E=    -120.792231541552     steps=   98 RMS= 0.67740E-02 Markov E=    -121.009688174366     t=      695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11367 E=    -121.009320816102     steps=   65 RMS= 0.72302E-02 Markov E=    -121.009688174366     t=      695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11368 E=    -120.908298579278     steps=   89 RMS= 0.66688E-02 Markov E=    -121.009320816102     t=      696.0
guidesymopt> initial guidesym value for identity orientation=    -20.03136613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20623909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32460575     iterations=    10 aa      2.08197       -0.825363        0.189721    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00236510     iterations=    18 aa      1.23715        0.640736        0.411065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10062717     iterations=     5 aa      2.19145        0.191923         1.01757    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39230227     iterations=    12 aa     0.226403         1.01405         1.19955    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51880196     iterations=     9 aa     0.587076         2.25872       -0.907532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39230227     iterations=    11 aa     -2.30707        0.567563        -1.01042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13040168     iterations=    11 aa    -0.490192E-01    0.138485         1.89267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01289283     iterations=    11 aa    -0.220279         2.56211       -0.214730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01289283     iterations=    11 aa     0.841966        0.307994         2.97852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39230227     iterations=    15 aa     0.558711E-01     1.07981         1.50240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13040168     iterations=     9 aa      2.00722         2.57803        0.111146E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32460575     iterations=    13 aa    -0.965680       -0.817314E-01     1.17877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11102371     iterations=     9 aa      1.00916        -1.62635         1.65255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11102371     iterations=    14 aa      1.34989        -1.51372         1.87087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39230227     iterations=    14 aa     -2.01132         1.72564        -1.37926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36516568     iterations=     9 aa      1.32666        0.478024         1.17641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39230227     iterations=    15 aa      1.00348       -0.935203        -2.57942    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64679002     iterations=    11 aa      1.48992         1.67804       -0.830828E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36516568     iterations=    12 aa     -1.86579       -0.135143        0.592671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15858732     iterations=    12 aa    -0.993316        0.793609E-01     1.56832    
guidesymopt> BEST orientation guidesym value     -20.64679002     for aa      1.489923564         1.678037532       -0.8308281986E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9082986     RMS=    0.6668802519E-02
guidesymcheck> mean and sd:         0.4876721916        0.3479255117 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4732931208        0.3561754651 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11369 E=    -120.424273232521     steps=   97 RMS= 0.76685E-02 Markov E=    -120.908298579278     t=      696.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11370 E=    -120.705764383516     steps=   82 RMS= 0.62281E-02 Markov E=    -120.908298579278     t=      696.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11371 E=    -119.265491139620     steps=   96 RMS= 0.65696E-02 Markov E=    -120.908298579278     t=      696.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11372 E=    -120.908367471452     steps=   54 RMS= 0.52780E-02 Markov E=    -120.908298579278     t=      696.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11373 E=    -120.851555870032     steps=  117 RMS= 0.49581E-02 Markov E=    -120.908367471452     t=      696.3
guidesymopt> initial guidesym value for identity orientation=    -20.02075035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86865955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16277361     iterations=    13 aa      1.73689       -0.395767E-01   -0.509842E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47470588     iterations=    15 aa     0.226986        -1.14660        -1.16867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87114310     iterations=    12 aa    -0.532157E-01   -0.323471       -0.877682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16277361     iterations=    13 aa     -1.39816       -0.151891        0.159820    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86865955     iterations=    18 aa    -0.195388       -0.890039        0.717005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24071959     iterations=    10 aa     0.501632         1.22180        -1.52362    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86865955     iterations=    18 aa    -0.960726       -0.191530        -1.43440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07415280     iterations=     8 aa     -1.07422       -0.713915        0.232447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54423408     iterations=     8 aa    -0.982994        0.101076        0.989845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19510269     iterations=    21 aa      1.29005        -1.07836        -1.08285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54644262     iterations=    10 aa     -1.62399         1.41127        0.192999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04167794     iterations=     9 aa      2.09695         2.15871       -0.978708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16277361     iterations=     9 aa     -1.18304        0.921407        -1.10549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54644262     iterations=    10 aa      1.06244       -0.184447         1.29112    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86865955     iterations=    11 aa      1.04033         2.00035        0.130093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49447373     iterations=    14 aa     0.598116       -0.842240       -0.667648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44870041     iterations=     7 aa    -0.592327E-01    -2.44703        0.611594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01711209     iterations=     9 aa     -2.06326         2.29165        0.409671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19510269     iterations=    13 aa      1.38973       -0.875301       -0.880405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54423408     iterations=    13 aa     0.681054        -2.18369       -0.687287    
guidesymopt> BEST orientation guidesym value     -20.86865955     for aa      2.515383382       -0.4726820649        -1.117134996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8515559     RMS=    0.4958101022E-02
guidesymcheck> mean and sd:         0.4546224783        0.3453914081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4762365505        0.3636697809 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11374 E=    -118.722263536005     steps=  108 RMS= 0.68252E-02 Markov E=    -120.851555870032     t=      696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11375 E=    -119.379615420788     steps=  122 RMS= 0.78974E-02 Markov E=    -120.851555870032     t=      696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11376 E=    -119.794117455225     steps=   73 RMS= 0.67864E-02 Markov E=    -120.851555870032     t=      696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11377 E=    -120.508900401478     steps=  113 RMS= 0.67112E-02 Markov E=    -120.851555870032     t=      696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11378 E=    -120.673401677770     steps=   94 RMS= 0.68853E-02 Markov E=    -120.851555870032     t=      696.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11379 E=    -119.723283602739     steps=  118 RMS= 0.64040E-02 Markov E=    -120.851555870032     t=      696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11380 E=    -119.730881191160     steps=  122 RMS= 0.69320E-02 Markov E=    -120.851555870032     t=      696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11381 E=    -119.804375454296     steps=   77 RMS= 0.54178E-02 Markov E=    -120.851555870032     t=      696.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11382 E=    -120.407553001002     steps=   97 RMS= 0.60440E-02 Markov E=    -120.851555870032     t=      696.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11383 E=    -120.696190809542     steps=   64 RMS= 0.72987E-02 Markov E=    -120.851555870032     t=      696.9
guidesymopt> initial guidesym value for identity orientation=    -19.95110406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85464037    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85464037     iterations=    19 aa      1.66193         1.53676       -0.237914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44493325     iterations=    10 aa    -0.892249        0.380212        0.418124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86332462     iterations=    12 aa    -0.432477         2.54576       -0.117541    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85464037     iterations=    19 aa     0.322070       -0.967972         1.70823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97263786     iterations=    12 aa     0.460438        0.993824       -0.697158    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51152128     iterations=    11 aa     -2.00745         1.55949         1.70661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07653530     iterations=     8 aa    -0.829954E-01     2.20015         1.52144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49737182     iterations=    16 aa     0.925483        0.344905       -0.614080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49737182     iterations=     9 aa    -0.645268         1.16406         2.48090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97263786     iterations=    13 aa     -2.50099       -0.408936        -1.46980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00661856     iterations=    11 aa      1.17510        0.961167        0.978698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83860271     iterations=     8 aa     -1.95009        0.788542         1.44150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44493325     iterations=    10 aa    -0.994395E-01     1.07432        -1.55120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18650921     iterations=    13 aa    -0.749915       -0.307717       -0.277373E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06622014     iterations=    12 aa    -0.297239         1.62028         1.18138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97263786     iterations=    14 aa     -2.69515        0.111433        -1.59925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32358533     iterations=    10 aa     0.312272        -1.10143        -1.01310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34393990     iterations=    13 aa     -2.35408       -0.631361       -0.624028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07883277     iterations=     7 aa     0.851758E-01    -2.34604        -2.01053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12973277     iterations=    10 aa    -0.304763        -2.68602        0.275518    
guidesymopt> BEST orientation guidesym value     -20.85464037     for aa      2.515992799       -0.4836064665        -1.118109311     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6961908     RMS=    0.7298740654E-02
guidesymcheck> mean and sd:         0.4421170025        0.3440505445 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706279403        0.3780811804 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11384 E=    -118.713737976192     steps=   67 RMS= 0.53414E-02 Markov E=    -120.696190809542     t=      696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11385 E=    -120.850118790955     steps=   79 RMS= 0.79659E-02 Markov E=    -120.696190809542     t=      697.0
guidesymopt> initial guidesym value for identity orientation=    -20.00992722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86116914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53943753     iterations=    13 aa      2.27625       -0.870957E-01    0.658079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47483875     iterations=     9 aa     0.437305        -1.04627       -0.808737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24916258     iterations=    13 aa    -0.412116        -1.63339        0.544925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53943753     iterations=    11 aa     -1.19674        -2.38179        -1.34312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19787536     iterations=    21 aa     -1.35017       -0.940827        0.942208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24916258     iterations=     7 aa      1.37130        -1.58443         1.86456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53943753     iterations=    10 aa     0.809547         1.15379        -2.75457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99885470     iterations=    13 aa      1.98811        0.460818        -1.83123    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86116914     iterations=    11 aa      1.14804         1.93775        0.694441E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19282218     iterations=     9 aa    -0.791039       -0.266749E-01    -2.09626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18540613     iterations=     8 aa     -1.35921        0.910533         1.26540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19787536     iterations=    10 aa     -1.55016        0.252211       -0.258723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57900202     iterations=    12 aa     -2.25942         1.02395        -1.16647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34574015     iterations=     5 aa     0.422909        -1.12599         2.81711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54204988     iterations=    14 aa     0.995702       -0.325994         1.02294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99885470     iterations=    25 aa     0.603706         1.54187       -0.468502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24916258     iterations=    12 aa    -0.309340         1.59633         1.26816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09036186     iterations=    11 aa     0.718289        0.613293E-01   -0.204429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03224276     iterations=    10 aa    -0.600633E-01   -0.557595E-01     2.21257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24916258     iterations=    17 aa    -0.837741        -1.42973        0.117158    
guidesymopt> BEST orientation guidesym value     -20.86116914     for aa      1.854853946         1.323753702       -0.3741967757     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8501188     RMS=    0.7965937882E-02
guidesymcheck> mean and sd:         0.4591793727        0.3544398455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4759268815        0.3646372731 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11386 E=    -119.409029536113     steps=   76 RMS= 0.77520E-02 Markov E=    -120.850118790955     t=      697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11387 E=    -119.134053608347     steps=  114 RMS= 0.77055E-02 Markov E=    -120.850118790955     t=      697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11388 E=    -119.781051585219     steps=  124 RMS= 0.62446E-02 Markov E=    -120.850118790955     t=      697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11389 E=    -120.337831892835     steps=   80 RMS= 0.79696E-02 Markov E=    -120.850118790955     t=      697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11390 E=    -120.570615889026     steps=   59 RMS= 0.79468E-02 Markov E=    -120.850118790955     t=      697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11391 E=    -119.839107219215     steps=  115 RMS= 0.48839E-02 Markov E=    -120.850118790955     t=      697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11392 E=    -119.541766787091     steps=  136 RMS= 0.75506E-02 Markov E=    -120.850118790955     t=      697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11393 E=    -120.815899183112     steps=  111 RMS= 0.76061E-02 Markov E=    -120.850118790955     t=      697.5
guidesymopt> initial guidesym value for identity orientation=    -20.07591635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61835238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58551873     iterations=    10 aa     -2.32364       -0.489999E-01    0.934856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07869722     iterations=     6 aa     -1.47563        0.477846         2.68123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61835238     iterations=    15 aa    -0.418360         2.25310       -0.880246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44170700     iterations=    17 aa    -0.125595E-01    -1.68277       -0.436363E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44170700     iterations=    11 aa     0.596161         1.37405       -0.699816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22559468     iterations=    12 aa     -1.07464       -0.590526        0.394975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35810231     iterations=    12 aa    -0.902156        -1.52500         1.63974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60798114     iterations=    11 aa      2.23300       -0.517933        0.436653    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61835238     iterations=     9 aa      1.02302       -0.123655        0.877354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39341377     iterations=    17 aa     -1.25965        0.279450        0.782381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56864487     iterations=     8 aa    -0.559063       -0.575935        0.763645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44170700     iterations=    16 aa     -1.22636        -1.34103        -1.12192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35810231     iterations=    11 aa      1.62319        0.187955        0.212924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56864487     iterations=     8 aa    -0.591856        0.910570        -2.59237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44133689     iterations=    13 aa     -1.41175        -1.47106       -0.705222E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05283022     iterations=    10 aa     -1.93425        0.905361         1.40018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19249825     iterations=    10 aa     0.143032         1.70438         2.07467    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61835238     iterations=    12 aa      1.06690        0.523017         1.90676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34385656     iterations=    11 aa    -0.630373        -1.73135        -2.48260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52953994     iterations=     7 aa    -0.864848        0.801288         2.77769    
guidesymopt> BEST orientation guidesym value     -20.61835238     for aa      1.066899659        0.5230171373         1.906756760     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8158992     RMS=    0.7606054205E-02
guidesymcheck> mean and sd:         0.5541332793        0.3880985884 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5521280768        0.3821422787 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9918950423        3.5513821103       -3.4477954593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11394 E=    -120.814823598704     steps=   89 RMS= 0.68341E-02 Markov E=    -120.815899183112     t=      697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11395 E=    -120.771542551941     steps=   64 RMS= 0.79572E-02 Markov E=    -120.814823598704     t=      697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11396 E=    -120.404286164315     steps=   77 RMS= 0.60607E-02 Markov E=    -120.814823598704     t=      697.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11397 E=    -118.967314832815     steps=  114 RMS= 0.75364E-02 Markov E=    -120.814823598704     t=      697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11398 E=    -120.702755327377     steps=  101 RMS= 0.75376E-02 Markov E=    -120.814823598704     t=      697.8
guidesymopt> initial guidesym value for identity orientation=    -19.77319229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40634987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40998310     iterations=    22 aa      1.71388        -2.30784        -1.41055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40634987     iterations=    11 aa      2.18071         1.87124        -1.70849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90553363     iterations=    11 aa     -1.50519       -0.330963E-01     2.79020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80583663     iterations=     8 aa     -1.41459         1.90016        -2.07743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05828846     iterations=    11 aa     -1.25258        0.935723E-03     1.72661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23119414     iterations=    14 aa     -2.40720        0.317527E-01     1.11162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18136627     iterations=    15 aa      2.01430       -0.743953        -1.33117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02801439     iterations=     9 aa    -0.189751       -0.771752E-02     1.12128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40634987     iterations=    18 aa     -1.17199        -2.69315         1.72215    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02801439     iterations=     7 aa    -0.187821        0.367330E-02     1.00123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00974535     iterations=    10 aa     0.913247        -1.84348         1.53644    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47645887     iterations=     8 aa    -0.398746         1.28479        -1.18672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40634987     iterations=    24 aa    -0.289127        -1.29811        -1.97848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90553363     iterations=    11 aa    -0.353298        0.944953        0.645068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40998310     iterations=    20 aa      2.36876       -0.400055       -0.906607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02801439     iterations=    12 aa    -0.655538E-01    0.184743        -1.41238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23119414     iterations=    10 aa      2.34410         1.43254        -1.47650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40998310     iterations=    25 aa      2.36869       -0.426542       -0.916488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40498621     iterations=    18 aa    -0.570931         1.00690         2.47881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40634987     iterations=    15 aa     0.177305         2.27709        -1.15128    
guidesymopt> BEST orientation guidesym value     -20.47645887     for aa    -0.3987460994         1.284789405        -1.186723721     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7027553     RMS=    0.7537640362E-02
guidesymcheck> mean and sd:         0.5602576425        0.6238287259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        3.4725023210        3.4725023210       -2.7535295078
guidesymcheck> mean and sd:         0.5609207028        0.5639377597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        3.0010180877        4.2324543091       -3.6802209306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11399 E=    -120.117777442800     steps=  129 RMS= 0.55605E-02 Markov E=    -120.702755327377     t=      697.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11400 E=    -119.977076885312     steps=   76 RMS= 0.57757E-02 Markov E=    -120.702755327377     t=      698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11401 E=    -119.674788286186     steps=  111 RMS= 0.57744E-02 Markov E=    -120.702755327377     t=      698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11402 E=    -120.471589893000     steps=  120 RMS= 0.69601E-02 Markov E=    -120.702755327377     t=      698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11403 E=    -118.828116641954     steps=   85 RMS= 0.70693E-02 Markov E=    -120.702755327377     t=      698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11404 E=    -119.749286731346     steps=   83 RMS= 0.72129E-02 Markov E=    -120.702755327377     t=      698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11405 E=    -120.049719393218     steps=  101 RMS= 0.78746E-02 Markov E=    -120.702755327377     t=      698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11406 E=    -119.799402359344     steps=   81 RMS= 0.71987E-02 Markov E=    -120.702755327377     t=      698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11407 E=    -120.049217772125     steps=   98 RMS= 0.78719E-02 Markov E=    -120.702755327377     t=      698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11408 E=    -120.703040684399     steps=   67 RMS= 0.79640E-02 Markov E=    -120.702755327377     t=      698.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11409 E=    -120.165358527323     steps=  124 RMS= 0.47075E-02 Markov E=    -120.703040684399     t=      698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11410 E=    -120.177951734396     steps=  154 RMS= 0.72668E-02 Markov E=    -120.703040684399     t=      698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11411 E=    -120.229010147848     steps=  135 RMS= 0.58752E-02 Markov E=    -120.703040684399     t=      698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11412 E=    -120.618080693653     steps=  237 RMS= 0.59009E-02 Markov E=    -120.703040684399     t=      698.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.85325744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14148186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07638604     iterations=    14 aa     0.590610        -1.17422         2.38824    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14148186     iterations=    15 aa     -2.21973        -1.87577        -1.88788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91403493     iterations=    18 aa     0.649886       -0.712581        0.472072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95825351     iterations=    15 aa     0.437086       -0.937032       -0.827229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87866416     iterations=    13 aa    -0.224951E-01   -0.112335        -1.58011    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94260828     iterations=    10 aa      2.25312         1.13278         1.43837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.56266893     iterations=    10 aa     -2.46199        -1.12576        0.614750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95825351     iterations=    11 aa    -0.203114         2.28077       -0.899502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65001725     iterations=     8 aa     -1.75829         1.39735       -0.949740    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98816822     iterations=     7 aa     -1.86818        0.176215        0.213661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07638604     iterations=     8 aa     -1.08458        0.633912        -2.21360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08139627     iterations=     5 aa     0.725728        0.726966       -0.523105E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98816822     iterations=     9 aa     -1.88298       -0.338427        0.584079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82856156     iterations=    13 aa      1.91075        0.796554        -1.07024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62279843     iterations=    17 aa      1.96902       -0.320181        -1.85483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56266893     iterations=     7 aa     0.267422       -0.560143        -1.31781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76191975     iterations=     5 aa     0.712065        -1.08278       -0.793734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07638604     iterations=     9 aa     0.454845        -1.17489         2.22532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56690809     iterations=     7 aa    -0.677664        -1.70680       -0.203126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74539948     iterations=     8 aa    -0.484633        -1.79936        0.455794    
guidesymopt> BEST orientation guidesym value     -20.14148186     for aa     -1.266298350        -2.210870595        -1.725089355     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6180807     RMS=    0.5900935396E-02
guidesymcheck> mean and sd:         0.5024049577        0.4189102637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.3086465813        2.3086465813       -3.6304790968
guidesymcheck> mean and sd:         0.5248503473        0.4441544942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1578065995        3.4857501525       -3.4480160208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11413 E=    -120.130066535742     steps=  189 RMS= 0.75534E-02 Markov E=    -120.618080693653     t=      698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11414 E=    -119.105689940587     steps=  102 RMS= 0.78577E-02 Markov E=    -120.618080693653     t=      699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11415 E=    -118.976567446343     steps=   92 RMS= 0.77157E-02 Markov E=    -120.618080693653     t=      699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11416 E=    -120.330780532081     steps=  143 RMS= 0.72298E-02 Markov E=    -120.618080693653     t=      699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11417 E=    -119.392732159197     steps=   63 RMS= 0.60958E-02 Markov E=    -120.618080693653     t=      699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11418 E=    -119.646614162615     steps=   86 RMS= 0.67232E-02 Markov E=    -120.618080693653     t=      699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11419 E=    -119.938357260730     steps=   85 RMS= 0.76732E-02 Markov E=    -120.618080693653     t=      699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11420 E=    -120.183450684019     steps=  129 RMS= 0.40884E-02 Markov E=    -120.618080693653     t=      699.3
guidesymopt> initial guidesym value for identity orientation=    -19.74259791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34021952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96180803     iterations=     9 aa     -1.53106        -1.05679         1.05300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81822846     iterations=     9 aa      1.43896       -0.908772         2.21930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96180803     iterations=    10 aa     -1.73330       -0.261674        0.406430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02789449     iterations=     9 aa      1.16734       -0.490458        0.713360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88033602     iterations=    16 aa     -1.45440        0.495773        -1.96484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77878067     iterations=    11 aa    -0.182353       -0.591001E-01    -1.11718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85954327     iterations=     8 aa    -0.239011         1.98708         1.60916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04782908     iterations=     6 aa     -1.60404       -0.568657E-01     2.09360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02789449     iterations=    10 aa    -0.778297         1.77151       -0.467948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94498444     iterations=    15 aa    -0.416244         1.09787        -1.50368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13663075     iterations=    10 aa     0.349823         2.47500       -0.771562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67724980     iterations=     9 aa     0.806898       -0.429541       -0.227813    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34021952     iterations=    12 aa    -0.939044        0.353843        0.989942    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60728922     iterations=    13 aa     0.222057        -2.46600        0.892032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88408029     iterations=    23 aa     0.194003E-01    -1.33750       -0.522853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34021952     iterations=     8 aa     0.784304         1.01364        -2.39471    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60728922     iterations=    15 aa     -1.72285        -1.50659       -0.277643E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85954327     iterations=     8 aa     0.859134E-01     1.90910         1.39717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82621899     iterations=    19 aa      2.92375        -1.42016       -0.646952E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88033602     iterations=    12 aa      1.45673         1.21808       -0.195116    
guidesymopt> BEST orientation guidesym value     -20.60728922     for aa     -1.722846791        -1.506585660       -0.2776426929E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1834507     RMS=    0.4088393362E-02
guidesymcheck> mean and sd:         0.4626520653        0.3690718541 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.6919374395        1.6919374395       -3.3575670409
      32        1.7931472581        1.7931472581       -3.4557682423
guidesymcheck> suggest replacing atom       32 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11421 E=     -119.9136384470 steps=   63 RMS= 0.76377E-02                               t=      699.4
guidesymcheck> suggest replacing atom       27 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11422 E=     -119.8197223862 steps=   53 RMS= 0.77456E-02                               t=      699.4
guidesymcheck> mean and sd:         0.4670146018        0.3932389439 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.1824110581        3.0348077700       -2.9947983300
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11423 E=    -118.191135731463     steps=  120 RMS= 0.46416E-02 Markov E=    -120.183450684019     t=      699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11424 E=    -120.424840423139     steps=   73 RMS= 0.70286E-02 Markov E=    -120.183450684019     t=      699.5
guidesymopt> initial guidesym value for identity orientation=    -19.84800483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64082220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88369167     iterations=    12 aa    -0.778839         1.92448         1.04570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06340546     iterations=    11 aa      1.83180        0.683360        0.981728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45397233     iterations=     7 aa     -1.06539        -1.32204         2.68584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08854722     iterations=    14 aa      1.97886        0.894405E-01    -1.01279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26515385     iterations=    10 aa     -1.32142        -2.14647        -1.10741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06340546     iterations=     9 aa     -1.11456        0.697530       -0.343035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08854722     iterations=     8 aa      1.15514        -1.38662         2.38247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08854722     iterations=     6 aa     -1.41838         1.05275        -2.31898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26515385     iterations=    25 aa     0.969639E-01    0.970924        -1.22907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16399203     iterations=     6 aa     0.953187         2.16236        0.448069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36782108     iterations=     9 aa     0.774320        0.222383       -0.308214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36270333     iterations=    10 aa     0.268593        -1.31489       -0.950964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26515385     iterations=    15 aa     0.415018        0.973143        -1.78106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36782108     iterations=    11 aa     -2.37987        0.486429       -0.618726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11076077     iterations=     6 aa      1.36588         2.74814       -0.147423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22478111     iterations=     6 aa     -1.01708       -0.923288         1.26618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36782108     iterations=    13 aa     0.792406        0.165212       -0.448293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02218831     iterations=    12 aa    -0.419069         1.98429        -1.81793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12582718     iterations=     8 aa     0.934867        -1.05911        0.547838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22478111     iterations=    12 aa     -1.26351       -0.789913E-01    0.116050    
guidesymopt> BEST orientation guidesym value     -20.64082220     for aa     -2.300815157       -0.6662552129       -0.5143526219     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4248404     RMS=    0.7028579364E-02
guidesymcheck> mean and sd:         0.4893532325        0.4428323473 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.3144372290        2.3144372290       -2.9232473444
guidesymcheck> mean and sd:         0.4645643269        0.3864962712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7245097338        2.2568089636       -3.0764482552
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11425 E=    -119.983874899314     steps=   63 RMS= 0.78159E-02 Markov E=    -120.424840423139     t=      699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11426 E=    -119.657151032962     steps=  118 RMS= 0.71127E-02 Markov E=    -120.424840423139     t=      699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11427 E=    -119.659743086738     steps=   80 RMS= 0.54081E-02 Markov E=    -120.424840423139     t=      699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11428 E=    -119.758784078105     steps=   95 RMS= 0.60590E-02 Markov E=    -120.424840423139     t=      699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11429 E=    -120.522091790484     steps=   80 RMS= 0.71661E-02 Markov E=    -120.424840423139     t=      699.8
guidesymopt> initial guidesym value for identity orientation=    -19.89924571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38629991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28276792     iterations=    17 aa     -2.63952       -0.915742         1.13602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17889979     iterations=     8 aa     0.139463        -1.83200        -2.00891    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47240540     iterations=    14 aa      2.10331        0.777901         1.36660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02396311     iterations=    11 aa     -1.42049         2.21135         1.02901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92236204     iterations=     8 aa    -0.594569         2.83840        0.917081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04054231     iterations=    13 aa     0.384379        -3.22673       -0.236519    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66071199     iterations=    11 aa     0.617667        0.545370       -0.760391E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39682349     iterations=    34 aa      2.04519        0.109617       -0.841529    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66071199     iterations=    22 aa    -0.450546        0.965704         2.30989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00992622     iterations=     9 aa      2.17098       -0.312954         1.48693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04054231     iterations=     8 aa      3.00712       -0.106830       -0.207533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38629991     iterations=    13 aa    -0.658461         2.33227         1.37659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89243345     iterations=    10 aa     0.907521        0.204135        0.687209    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66071199     iterations=    13 aa    -0.640701        0.950807         2.58628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17889979     iterations=    11 aa      1.43109        0.424358        0.803820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28276792     iterations=     7 aa    -0.982636         2.14636       -0.680916E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15908462     iterations=     6 aa    -0.877420        0.583724        -1.83669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39157010     iterations=    13 aa     0.599998        -2.17693       -0.324127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12094679     iterations=    17 aa     0.711509        -2.20977        -1.54176    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66071199     iterations=    13 aa     0.730139        0.400584       -0.493469    
guidesymopt> BEST orientation guidesym value     -20.66071199     for aa    -0.4505460413        0.9657041163         2.309894807     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5220918     RMS=    0.7166144831E-02
guidesymcheck> mean and sd:         0.4360619877        0.3119436423 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5626327504        1.5626327504       -3.5071300710
guidesymcheck> mean and sd:         0.4619407427        0.3538110486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6797645542        2.4754917854       -3.3150363825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11430 E=    -119.325105190958     steps=   88 RMS= 0.66265E-02 Markov E=    -120.522091790484     t=      699.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11431 E=    -119.260521484821     steps=  184 RMS= 0.79176E-02 Markov E=    -120.522091790484     t=      700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11432 E=    -120.403896035717     steps=   96 RMS= 0.58936E-02 Markov E=    -120.522091790484     t=      700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11433 E=    -119.750760724205     steps=  120 RMS= 0.67729E-02 Markov E=    -120.522091790484     t=      700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11434 E=    -120.465878139402     steps=   75 RMS= 0.77083E-02 Markov E=    -120.522091790484     t=      700.2
guidesymopt> initial guidesym value for identity orientation=    -19.81368132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92117302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27802914     iterations=    11 aa      1.72662         1.93207        -1.39263    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29176442     iterations=    14 aa      1.40278         1.36405        0.169495E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93451490     iterations=     9 aa     0.293303        0.129981       -0.942363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10060051     iterations=    22 aa     0.791504        0.972897        -2.91352    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37552430     iterations=    18 aa     0.577257       -0.597023        0.811266E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37552430     iterations=    16 aa      1.59250         2.20950        -1.17120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14135594     iterations=    16 aa      1.30459        0.868454         1.04491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14135594     iterations=    17 aa     -1.07057        -1.60414         1.51816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14135594     iterations=    18 aa    -0.867269         1.71823        -1.50882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05087340     iterations=    11 aa      2.26477       -0.553166E-01    -1.47363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10060051     iterations=     7 aa    -0.858387        0.611206E-01     1.12118    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63566555     iterations=     7 aa     0.912410       -0.833274        -2.80581    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11997448     iterations=    13 aa     0.826265        -1.51144        0.780938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10060051     iterations=    17 aa      2.32896       -0.469838        0.460694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37552430     iterations=    14 aa     0.989626        0.415994         2.30629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11997448     iterations=    11 aa     0.559476        -1.59481        0.538899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89414265     iterations=     7 aa    -0.866827         1.68874         1.31702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29176442     iterations=    12 aa    -0.395959         2.16082         1.23918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46306706     iterations=    14 aa      2.14399        0.647307       -0.567045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40407251     iterations=    12 aa     0.433533        0.959222        -1.80499    
guidesymopt> BEST orientation guidesym value     -20.63566555     for aa     0.9124097196       -0.8332741709        -2.805809909     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4658781     RMS=    0.7708265024E-02
guidesymcheck> mean and sd:         0.4306158738        0.3152144942 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4542733579        0.3520437741 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5349594016        1.8114365029       -3.6668824706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11435 E=    -119.906542489755     steps=   95 RMS= 0.63997E-02 Markov E=    -120.465878139402     t=      700.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11436 E=    -120.467359657501     steps=   55 RMS= 0.79278E-02 Markov E=    -120.465878139402     t=      700.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11437 E=    -119.161308943151     steps=  112 RMS= 0.77554E-02 Markov E=    -120.467359657501     t=      700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11438 E=    -119.721395927723     steps=   61 RMS= 0.51044E-02 Markov E=    -120.467359657501     t=      700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11439 E=    -120.209302553320     steps=   54 RMS= 0.76050E-02 Markov E=    -120.467359657501     t=      700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11440 E=    -118.357950121282     steps=   93 RMS= 0.69038E-02 Markov E=    -120.467359657501     t=      700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11441 E=    -119.986675879164     steps=   77 RMS= 0.65080E-02 Markov E=    -120.467359657501     t=      700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11442 E=    -120.468705820650     steps=   84 RMS= 0.64141E-02 Markov E=    -120.467359657501     t=      700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11443 E=    -119.185464970581     steps=  165 RMS= 0.68947E-02 Markov E=    -120.468705820650     t=      700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11444 E=    -119.294348406049     steps=   87 RMS= 0.66704E-02 Markov E=    -120.468705820650     t=      700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11445 E=    -119.592619981927     steps=   71 RMS= 0.59330E-02 Markov E=    -120.468705820650     t=      700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11446 E=    -119.629466659396     steps=   94 RMS= 0.68176E-02 Markov E=    -120.468705820650     t=      700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11447 E=    -119.100522908903     steps=   92 RMS= 0.79040E-02 Markov E=    -120.468705820650     t=      700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11448 E=    -119.559245219449     steps=   70 RMS= 0.62096E-02 Markov E=    -120.468705820650     t=      700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11449 E=    -120.364475742139     steps=   51 RMS= 0.58970E-02 Markov E=    -120.468705820650     t=      700.9
guidesymopt> initial guidesym value for identity orientation=    -19.79769713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66272793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99926731     iterations=    14 aa    -0.678436E-01     1.43773        0.906626E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45950696     iterations=    15 aa    -0.907201        0.812570        0.399080E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66272793     iterations=     8 aa     -1.73457        -1.57636       -0.104993    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66272793     iterations=    10 aa     0.886621       -0.934791        -3.03572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49134361     iterations=     9 aa    -0.854661        -2.26115       -0.962498    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66272793     iterations=    18 aa     0.867052        0.977804E-01    -1.37825    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66272793     iterations=    11 aa    -0.710984        0.868403         2.62106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40104112     iterations=    16 aa      1.68132         1.00189       -0.179810    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66272793     iterations=    13 aa      1.56549        -2.24570         1.12582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96104165     iterations=    17 aa     0.896437E-01    -1.94290       -0.519349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07092694     iterations=    12 aa     0.162687        -1.76901        -2.26183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84896803     iterations=     8 aa     -1.38119         1.51423        -1.39559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49134361     iterations=     6 aa    -0.327490E-01    0.964694       -0.987178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04575942     iterations=    13 aa      2.60525       -0.651747        -1.06918    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66272793     iterations=    16 aa     0.510365        0.616461        0.671677E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31983468     iterations=    21 aa    -0.408418        -1.09322        -1.50777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74244947     iterations=     7 aa    -0.432200       -0.989224       -0.559682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01115177     iterations=    11 aa     -3.01971       -0.435992        0.240516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39435696     iterations=    16 aa      2.21887         1.83830        -1.27278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41285305     iterations=     7 aa     -1.14152       -0.476000E-01    -1.04912    
guidesymopt> BEST orientation guidesym value     -20.66272793     for aa     0.8866205276       -0.9347908727        -3.035722049     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3644757     RMS=    0.5896958811E-02
guidesymcheck> mean and sd:         0.4401336229        0.3316773862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5308250774        1.5308250774       -3.5467100584
guidesymcheck> mean and sd:         0.4370819361        0.3204659120 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11450 E=    -120.563949104536     steps=  141 RMS= 0.73324E-02 Markov E=    -120.364475742139     t=      701.0
guidesymopt> initial guidesym value for identity orientation=    -19.60820187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35071138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76860176     iterations=     6 aa     0.144978       -0.121285        0.652308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44953573     iterations=    12 aa    -0.811398        0.739234        0.429772E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65791350     iterations=     8 aa     0.366852        -1.38336        0.778039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70219309     iterations=     9 aa     0.337089        -1.60329        -1.93280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66876995     iterations=     8 aa      1.30783        -1.12486       -0.378814    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45379337     iterations=    15 aa      2.13725        0.241568       -0.579000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42933710     iterations=    15 aa      1.04716        0.151966         1.99417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35071138     iterations=    20 aa    -0.207791        -2.31795        0.839193    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45379337     iterations=    12 aa      1.99328        -1.44969        -1.33707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70219309     iterations=     7 aa      1.24575       -0.484539       -0.318805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87062263     iterations=    10 aa     -1.40624        0.962316         1.62412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35071138     iterations=    21 aa     0.916995        0.324193       -0.677159    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50644154     iterations=     8 aa    -0.109910        0.962855       -0.844317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76860176     iterations=    11 aa     0.247806        0.127409         2.98497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45379337     iterations=    15 aa      1.02779         1.88606        0.563801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53266620     iterations=     8 aa    -0.700425         1.75247         2.42670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42933710     iterations=    15 aa     0.178025       -0.884197       -0.816647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76860176     iterations=    10 aa    -0.361181E-02   -0.195894        -1.12755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87062263     iterations=    11 aa     -1.42454        0.947389         1.64347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35071138     iterations=    27 aa     0.737152        0.602942       -0.396768E-01
guidesymopt> BEST orientation guidesym value     -20.50644154     for aa    -0.1099098888        0.9628554667       -0.8443173198     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5639491     RMS=    0.7332442834E-02
guidesymcheck> mean and sd:         0.4395897191        0.3129821845 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4613518761        0.3552280894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.7036775425        2.5796602482       -2.9306584495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11451 E=    -120.604976535023     steps=   67 RMS= 0.73900E-02 Markov E=    -120.563949104536     t=      701.1
guidesymopt> initial guidesym value for identity orientation=    -19.57633100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34184129    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34184129     iterations=     7 aa      2.47454        0.948084         1.31449    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30215067     iterations=    16 aa     -1.84081         1.31864        0.349076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30215067     iterations=     9 aa      1.11864        0.681136         2.70089    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34696064     iterations=    12 aa      1.18022         1.77041        0.469375    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34696064     iterations=     9 aa      2.19651       -0.327464       -0.866062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78510171     iterations=    14 aa     0.773701         1.33893       -0.670808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24044829     iterations=    10 aa      1.00031        -2.46651         1.13476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34184129     iterations=    16 aa    -0.831573        -2.25248       -0.970459    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34696064     iterations=    16 aa      2.15932        0.988505E-01   -0.649326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26556119     iterations=    10 aa     -1.20422       -0.973661         2.47786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34184129     iterations=    26 aa     -1.19710       -0.723109         2.75983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26556119     iterations=    12 aa      1.72584         2.13630         1.69633    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34696064     iterations=    19 aa     0.526894         2.15736        0.866031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30215067     iterations=    13 aa    -0.515917       -0.973476        -2.04322    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.34696064     iterations=    12 aa    -0.708125       -0.787347        0.446911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64678618     iterations=     9 aa     -2.96418        -1.31593        0.341085E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.34696064     iterations=     7 aa      1.52783         1.43881        0.197956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68970880     iterations=    25 aa      1.35459        0.757656E-01     2.55783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.47414143     iterations=     8 aa     0.888520E-01     2.19251        0.362195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24044829     iterations=    16 aa     -2.25459       -0.624041       -0.429765    
guidesymopt> BEST orientation guidesym value     -20.34696064     for aa      1.180221774         1.770410755        0.4693753057     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6049765     RMS=    0.7389953181E-02
guidesymcheck> mean and sd:         0.4821765825        0.3730594877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7232600201        1.7232600201       -3.5925319293
guidesymcheck> mean and sd:         0.4742279098        0.3767100882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6150946841        2.0893319135       -3.6123220498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11452 E=    -120.049842640840     steps=   66 RMS= 0.62995E-02 Markov E=    -120.604976535023     t=      701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11453 E=    -120.366732027933     steps=   89 RMS= 0.75311E-02 Markov E=    -120.604976535023     t=      701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11454 E=    -119.442957321053     steps=  116 RMS= 0.67343E-02 Markov E=    -120.604976535023     t=      701.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11455 E=    -120.370514732701     steps=   83 RMS= 0.77520E-02 Markov E=    -120.604976535023     t=      701.4
guidesymopt> initial guidesym value for identity orientation=    -19.47109422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20834296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75447485     iterations=    15 aa     -2.23444        0.709173       -0.526046    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57663483     iterations=    15 aa     -2.20577        0.187744        -2.17574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05196833     iterations=     9 aa      1.97353        -1.19633        -1.53772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19606494     iterations=    24 aa     -1.20841       -0.248020E-01     1.36339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12057773     iterations=     9 aa      1.03970        0.598606E-01     1.83566    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26663419     iterations=     7 aa    -0.399130        -2.31437       -0.798519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67570322     iterations=     7 aa    -0.915124       -0.156864        -1.57689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75447485     iterations=    12 aa     0.502445        -1.03016        -2.43767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20834296     iterations=     8 aa     0.895860       -0.493319E-01    -1.46504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19606494     iterations=    19 aa     -2.70273        -1.38017        -1.75334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12057773     iterations=    13 aa     -1.49746         1.68730        0.973594E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68986924     iterations=     9 aa     -1.08058        -1.21323         1.24405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20834296     iterations=     8 aa     0.921881       -0.262070        -1.87508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19606494     iterations=    11 aa    -0.108107E-01     1.22306        -1.44638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19606494     iterations=     9 aa     0.882500         1.25763        -2.47361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69906138     iterations=     7 aa     -1.53975         1.10976       -0.658353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78174652     iterations=     9 aa     -1.09208         1.90077         1.29273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68986924     iterations=    11 aa     -1.33018       -0.766564        0.744383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57663483     iterations=    17 aa    -0.557160         1.50120        0.733433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68986924     iterations=    10 aa      1.15257         1.39269         1.21874    
guidesymopt> BEST orientation guidesym value     -20.26663419     for aa    -0.3991295822        -2.314368284       -0.7985186023     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3705147     RMS=    0.7751950456E-02
guidesymcheck> mean and sd:         0.4697567298        0.3870970324 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.6508251430        1.6508251430       -3.1771777807
      30        1.9036734050        1.9036734050       -3.3621044819
guidesymcheck> suggest replacing atom       30 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11456 E=     -119.8408359870 steps=   58 RMS= 0.79592E-02                               t=      701.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11457 E=     -119.8846878911 steps=   45 RMS= 0.72024E-02                               t=      701.5
guidesymcheck> mean and sd:         0.4492613356        0.3342549081 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5456117587        2.2959343424       -3.8657528383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11458 E=    -119.883996359717     steps=   71 RMS= 0.75824E-02 Markov E=    -120.370514732701     t=      701.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11459 E=    -120.187647286971     steps=  156 RMS= 0.78959E-02 Markov E=    -120.370514732701     t=      701.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11460 E=    -119.946323191208     steps=  110 RMS= 0.75882E-02 Markov E=    -120.370514732701     t=      701.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11461 E=    -118.772277820093     steps=   95 RMS= 0.50272E-02 Markov E=    -120.370514732701     t=      701.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11462 E=    -120.370639312196     steps=   90 RMS= 0.60768E-02 Markov E=    -120.370514732701     t=      701.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11463 E=    -120.370667340297     steps=   75 RMS= 0.62028E-02 Markov E=    -120.370639312196     t=      701.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11464 E=    -120.235787209848     steps=   49 RMS= 0.65260E-02 Markov E=    -120.370667340297     t=      701.8
guidesymopt> initial guidesym value for identity orientation=    -19.56007176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.65574802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.96205398     iterations=    13 aa     -2.13778         1.73157         1.50981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.47729321     iterations=     6 aa     0.474640       -0.194439        -1.90450    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.11614656     iterations=     9 aa    -0.379379         1.03067         2.16795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81088581     iterations=     6 aa      1.18996        -1.89808       -0.703367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51135190     iterations=    14 aa      1.42311        0.659260E-01     2.56672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65574802     iterations=    17 aa     0.440198E-01   -0.689011E-01    0.491584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90877743     iterations=    10 aa     -2.08706       -0.459519         1.15219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96205398     iterations=    22 aa     0.490788         2.12836        0.522038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95321511     iterations=    14 aa    -0.981725         1.98746       -0.349997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95321511     iterations=     9 aa    -0.523874        -1.08779        -2.21364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96205398     iterations=     8 aa    -0.835474       -0.579542       -0.524665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.48745459     iterations=    16 aa    -0.410389        0.548669        -2.59599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90877743     iterations=    14 aa      1.31834        0.162516         1.40432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78686995     iterations=     7 aa     -1.35961        0.559867       -0.776375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95321511     iterations=    19 aa      1.28004         2.25213        -1.27489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96205398     iterations=     8 aa    -0.543511       -0.846088        0.194266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.38282713     iterations=     6 aa    -0.618616        -1.67776        0.679155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92051449     iterations=    12 aa      2.58917       -0.550271        -1.08569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61306023     iterations=     9 aa     -2.28564       -0.122834       -0.160641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85608667     iterations=    11 aa      2.25428        0.632926         1.18401    
guidesymopt> BEST orientation guidesym value     -20.11614656     for aa    -0.3793788672         1.030672254         2.167953241     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2357872     RMS=    0.6525986800E-02
guidesymcheck> mean and sd:         0.4550851941        0.3121866377 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.4768127921        1.4768127921       -3.5865139248
      27        1.5034859314        1.5034859314       -3.3351032102
guidesymcheck> suggest replacing atom       27 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11465 E=     -119.5180539349 steps=   98 RMS= 0.73661E-02                               t=      701.9
guidesymcheck> suggest replacing atom       37 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11466 E=     -118.7934895037 steps=   70 RMS= 0.78337E-02                               t=      702.0
guidesymcheck> mean and sd:         0.4381914377        0.2907874743 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.3592197997        1.6962936122       -3.4685874275
      37        1.4916312276        2.9684440198       -3.3739462962
guidesymcheck> suggest replacing atom       37 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11467 E=     -119.9822162281 steps=   95 RMS= 0.70460E-02                               t=      702.0
guidesymcheck> suggest replacing atom       47 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11468 E=     -119.2947774829 steps=   71 RMS= 0.75117E-02                               t=      702.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11469 E=    -119.166041527606     steps=  140 RMS= 0.69271E-02 Markov E=    -120.235787209848     t=      702.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11470 E=    -119.630949061791     steps=   85 RMS= 0.69197E-02 Markov E=    -120.235787209848     t=      702.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11471 E=    -119.583170129305     steps=  102 RMS= 0.50428E-02 Markov E=    -120.235787209848     t=      702.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11472 E=    -118.973921562606     steps=  118 RMS= 0.68311E-02 Markov E=    -120.235787209848     t=      702.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11473 E=    -119.714252159849     steps=  165 RMS= 0.68327E-02 Markov E=    -120.235787209848     t=      702.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11474 E=    -119.352075597570     steps=  105 RMS= 0.78503E-02 Markov E=    -120.235787209848     t=      702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11475 E=    -120.383177425884     steps=   95 RMS= 0.74058E-02 Markov E=    -120.235787209848     t=      702.5
guidesymopt> initial guidesym value for identity orientation=    -19.59518937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72570735    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.79561860     iterations=     8 aa     -2.41879        0.223216        -1.99693    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30703290     iterations=    10 aa     0.304917        -2.45644        0.931654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99324273     iterations=    11 aa     -1.32977         2.22067         1.04032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90719243     iterations=     8 aa      1.54416        -1.08835        -1.06394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91290669     iterations=     9 aa      1.55967        0.851814       -0.246479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06886609     iterations=    10 aa     0.849434        -2.09481       -0.242837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06886609     iterations=     9 aa    -0.599180        0.664265        0.227963    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.30703290     iterations=     8 aa     0.141979        0.922476         1.25057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04257029     iterations=    12 aa     -2.12283       -0.519224         1.24912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79561860     iterations=     8 aa    -0.725657        -1.63616       -0.473659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90719243     iterations=    11 aa     -1.05192        -1.02323         1.05500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58889957     iterations=    11 aa    -0.314570        0.599734         3.09328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06886609     iterations=    12 aa      1.52148        -1.66145        0.139443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72570735     iterations=     7 aa      3.17840       -0.247606       -0.146038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79561860     iterations=    25 aa      1.72975        -1.11217         1.49821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90719243     iterations=    22 aa      1.53169        0.941335        0.603540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90719243     iterations=    16 aa     -1.38061        0.250811       -0.522385    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.30703290     iterations=    14 aa     0.564459        -2.45876         1.01427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67226021     iterations=    11 aa     -2.50724       -0.948875        0.569395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57726154     iterations=     9 aa     0.999667        0.177413        -2.60914    
guidesymopt> BEST orientation guidesym value     -20.30703290     for aa     0.3049172577        -2.456441136        0.9316535807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3831774     RMS=    0.7405760238E-02
guidesymcheck> mean and sd:         0.4567544961        0.3362116344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5861890310        1.5861890310       -3.5871759608
guidesymcheck> mean and sd:         0.4463764183        0.3308511172 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6882625168        3.2744515478       -3.5871759608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11476 E=    -119.394108651452     steps=  145 RMS= 0.59319E-02 Markov E=    -120.383177425884     t=      702.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11477 E=    -120.167884900961     steps=   60 RMS= 0.70641E-02 Markov E=    -120.383177425884     t=      702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11478 E=    -120.126680252243     steps=   59 RMS= 0.73032E-02 Markov E=    -120.383177425884     t=      702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11479 E=    -119.928531015904     steps=  102 RMS= 0.60367E-02 Markov E=    -120.383177425884     t=      702.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11480 E=    -119.485620128892     steps=  103 RMS= 0.61560E-02 Markov E=    -120.383177425884     t=      702.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11481 E=    -119.786744893638     steps=   82 RMS= 0.65778E-02 Markov E=    -120.383177425884     t=      702.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11482 E=    -119.487227739614     steps=   79 RMS= 0.49473E-02 Markov E=    -120.383177425884     t=      702.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11483 E=    -120.157628567433     steps=  100 RMS= 0.77576E-02 Markov E=    -120.383177425884     t=      703.0
guidesymopt> initial guidesym value for identity orientation=    -19.98797715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36810461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08555785     iterations=     8 aa    -0.185809        0.127354         1.53565    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36810461     iterations=    18 aa     0.601586         2.11759        -1.34387    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55359652     iterations=    22 aa     0.132594        0.884890         1.32200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14580517     iterations=    15 aa    -0.558386         1.56035        0.681081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54623081     iterations=    12 aa     0.659178        -2.15957       -0.287034    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34984174     iterations=    16 aa      2.23940        0.788160       -0.347693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07778339     iterations=     7 aa     0.360834        -2.41237         1.84455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18690954     iterations=     9 aa     -1.83090         2.30265        0.327305E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87480898     iterations=    10 aa      2.61956         1.03210        0.400189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95628320     iterations=     9 aa     -1.00650         1.15315        0.342649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62292760     iterations=    16 aa     -2.11837        -1.80240         1.48919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10139846     iterations=    10 aa     -1.47617       -0.953189         1.08123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54609782     iterations=     9 aa    -0.586684        -2.15426        0.743607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98388292     iterations=    12 aa      2.03452         1.94539        0.927714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08555785     iterations=    11 aa     0.484662        -2.89776       -0.100549E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00544991     iterations=     7 aa      1.25133         1.58571         1.15646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00299692     iterations=     9 aa     -1.21803       -0.237296       -0.225012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34984174     iterations=     9 aa      1.74471        -2.36648        -1.23171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36810461     iterations=    10 aa     0.985531       -0.723934        0.260880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54623081     iterations=    13 aa     0.960932        -2.02937       -0.130307    
guidesymopt> BEST orientation guidesym value     -20.62292760     for aa     -2.118374239        -1.802397713         1.489189787     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1576286     RMS=    0.7757617078E-02
guidesymcheck> mean and sd:         0.4258412316        0.2695785733 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4513534680        0.3059149878 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4932461462        1.9842832953       -3.7181032250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11484 E=    -119.900290355959     steps=   72 RMS= 0.78320E-02 Markov E=    -120.157628567433     t=      703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11485 E=    -117.721580291445     steps=   85 RMS= 0.73826E-02 Markov E=    -120.157628567433     t=      703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11486 E=    -118.926198477920     steps=  129 RMS= 0.52299E-02 Markov E=    -120.157628567433     t=      703.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11487 E=    -119.290988998622     steps=   99 RMS= 0.78498E-02 Markov E=    -120.157628567433     t=      703.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11488 E=    -119.781131682430     steps=   91 RMS= 0.67136E-02 Markov E=    -120.157628567433     t=      703.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11489 E=    -120.541301995046     steps=  102 RMS= 0.71029E-02 Markov E=    -120.157628567433     t=      703.3
guidesymopt> initial guidesym value for identity orientation=    -20.11937415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49611384    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65789652     iterations=    17 aa     -2.42877       -0.587032         1.19043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48498417     iterations=     8 aa      2.00148        0.703960       -0.386852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98823663     iterations=     8 aa     0.441370        -1.84793        0.393549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70200415     iterations=    11 aa    -0.245002        -2.45179        0.793964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48498417     iterations=    11 aa      1.99359        0.722038       -0.375857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04431904     iterations=    13 aa     0.386817         1.52008       -0.225171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32900200     iterations=    12 aa     0.823618         1.00183        -2.53253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65789652     iterations=    14 aa      1.16286        0.315383         2.14429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00373992     iterations=     7 aa      1.76758        -1.28359         1.61867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65789652     iterations=    14 aa     0.479153         2.30253       -0.924847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48498417     iterations=     7 aa      2.18750        0.767678E-01   -0.737267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49611384     iterations=     7 aa     -1.76530        -1.80365         1.89409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65789652     iterations=    10 aa      1.06246         2.22486        -1.14175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49611384     iterations=    18 aa     0.337994E-01    -1.40305        -1.28889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98823663     iterations=    10 aa     0.234303         1.24216       -0.229817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01408652     iterations=    11 aa      1.85605       -0.335159       -0.305568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08445076     iterations=    12 aa    -0.411284       -0.459909        0.764293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33481914     iterations=    11 aa    -0.988387E-01   -0.695399E-01    0.467968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11523583     iterations=     7 aa    -0.916009        -1.00706        0.927370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03455161     iterations=     8 aa     -2.30781        -1.01820       -0.854544    
guidesymopt> BEST orientation guidesym value     -20.70200415     for aa    -0.2450015210        -2.451793743        0.7939644828     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5413020     RMS=    0.7102898214E-02
guidesymcheck> mean and sd:         0.4479404534        0.3742645277 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.8646672317        1.8646672317       -3.3977981515
      37        1.9312344089        1.9312344089       -3.6556753389
guidesymcheck> suggest replacing atom       37 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11490 E=     -118.5192270451 steps=   49 RMS= 0.74651E-02                               t=      703.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11491 E=     -119.5049782908 steps=   87 RMS= 0.53638E-02                               t=      703.5
guidesymcheck> mean and sd:         0.4543552921        0.3643341184 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.5820613730        3.5132957819       -3.6370044763
      15        1.8646672317        3.7293344635       -2.2783474899
guidesymcheck> suggest replacing atom       15 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11492 E=     -120.5412927949 steps=   48 RMS= 0.69433E-02                               t=      703.5
guidesymcheck> suggest replacing atom       37 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11493 E=     -118.6864140349 steps=   70 RMS= 0.74406E-02                               t=      703.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11494 E=    -119.168086221194     steps=  155 RMS= 0.76351E-02 Markov E=    -120.541301995046     t=      703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11495 E=    -118.945162854273     steps=   87 RMS= 0.75913E-02 Markov E=    -120.541301995046     t=      703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11496 E=    -119.361420348901     steps=  117 RMS= 0.77842E-02 Markov E=    -120.541301995046     t=      703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11497 E=    -120.432025143799     steps=  128 RMS= 0.77422E-02 Markov E=    -120.541301995046     t=      703.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11498 E=    -119.803538919987     steps=  133 RMS= 0.67595E-02 Markov E=    -120.541301995046     t=      703.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11499 E=    -119.477096092754     steps=  101 RMS= 0.60520E-02 Markov E=    -120.541301995046     t=      703.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11500 E=    -119.490200188209     steps=  153 RMS= 0.78529E-02 Markov E=    -120.541301995046     t=      704.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11501 E=    -119.727986345704     steps=   85 RMS= 0.79824E-02 Markov E=    -120.541301995046     t=      704.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11502 E=    -119.610226327740     steps=  160 RMS= 0.72932E-02 Markov E=    -120.541301995046     t=      704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11503 E=    -120.399747492103     steps=   88 RMS= 0.77622E-02 Markov E=    -120.541301995046     t=      704.2
guidesymopt> initial guidesym value for identity orientation=    -20.19853280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31334883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19415812     iterations=    13 aa     0.129595E-01     1.37085        0.436877    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35600392     iterations=     9 aa      2.19643        0.210871       -0.710272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20421328     iterations=    15 aa     -1.09800        0.116399E-01     1.45817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34235927     iterations=     8 aa    -0.777342E-01    0.228957E-01   -0.314725    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86738161     iterations=     7 aa    -0.342718        0.560250         1.12005    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74045614     iterations=    17 aa     -1.07450        -2.08362        0.460907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16926193     iterations=    15 aa      3.02732        0.838686       -0.362490    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74045614     iterations=    12 aa     -2.36059        0.892379       -0.952434    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74045614     iterations=    11 aa     0.917782       -0.484692        -2.09160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16926193     iterations=     9 aa     -2.96317       -0.940161        0.359674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92580824     iterations=     7 aa     -1.57180       -0.719697       -0.984846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34235927     iterations=    15 aa    -0.472510         3.12592        0.122700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19415812     iterations=    15 aa     -1.38157        -1.24359       -0.807207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90662080     iterations=     9 aa    -0.381347        -1.66548         2.17597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99094220     iterations=     9 aa     0.134201         2.72146        0.708453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05446642     iterations=     6 aa    -0.423829        0.400260       -0.557318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05446642     iterations=    10 aa      2.43548       -0.821377        0.109730    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75294948     iterations=    16 aa     -1.98842         1.05295        0.442389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20421328     iterations=    12 aa     0.897025         1.07919        -2.57499    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75294948     iterations=    11 aa      1.06954        0.569566E-01     1.73279    
guidesymopt> BEST orientation guidesym value     -20.75294948     for aa      1.069535928        0.5695656465E-01     1.732794925     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3997475     RMS=    0.7762233529E-02
guidesymcheck> mean and sd:         0.4497309818        0.3851114039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4042713196        2.4042713196       -3.6500599181
guidesymcheck> mean and sd:         0.4334240813        0.3382293811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6259837798        4.0302550994       -3.6500599181
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11504 E=    -119.386551970519     steps=   82 RMS= 0.76810E-02 Markov E=    -120.399747492103     t=      704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11505 E=    -120.243852456149     steps=   83 RMS= 0.68531E-02 Markov E=    -120.399747492103     t=      704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11506 E=    -120.400298952132     steps=   70 RMS= 0.79897E-02 Markov E=    -120.399747492103     t=      704.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11507 E=    -118.863828419549     steps=   95 RMS= 0.77389E-02 Markov E=    -120.400298952132     t=      704.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11508 E=    -119.632329739623     steps=  118 RMS= 0.63472E-02 Markov E=    -120.400298952132     t=      704.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11509 E=    -120.644331370257     steps=  104 RMS= 0.75098E-02 Markov E=    -120.400298952132     t=      704.6
guidesymopt> initial guidesym value for identity orientation=    -20.39987232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59118188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71552436     iterations=    23 aa     0.528566       -0.733484       -0.163286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59118188     iterations=    10 aa     -1.09916        0.165994         1.09774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10384891     iterations=     6 aa     0.401145        -1.85139         1.42897    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71552436     iterations=    12 aa      1.07366        0.630623         2.52588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59118188     iterations=    12 aa     -1.02331        0.346094        0.781755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33517160     iterations=     7 aa     -1.71028        0.935003E-01    0.280948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42211642     iterations=    15 aa    -0.647250        -1.45495        -1.94101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06787420     iterations=    16 aa      1.48309       -0.816422       -0.152160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59118188     iterations=    17 aa    -0.869852        0.594448        0.287985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11655830     iterations=    11 aa    -0.977128        -2.47505         1.28907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33231052     iterations=    21 aa    -0.745516         1.79544        -1.75789    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75906972     iterations=    12 aa    -0.995369         1.35962        -2.85197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25912093     iterations=    17 aa    -0.128634        0.975398        0.260777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33231052     iterations=     8 aa     0.435851        -1.96170        -2.02301    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75906972     iterations=     9 aa     -1.19777        0.295465        -1.73445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52321947     iterations=    14 aa     0.368051        -3.12712       -0.163023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59118188     iterations=     9 aa      2.05556         1.57589         1.48060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35421535     iterations=     9 aa      1.37339         1.26648        -1.78602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33694591     iterations=     8 aa     -2.15158       -0.833222       -0.754800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73813557     iterations=     6 aa     0.806538       -0.815303        -2.57029    
guidesymopt> BEST orientation guidesym value     -20.75906972     for aa     -1.197773826        0.2954654390        -1.734451230     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6443314     RMS=    0.7509843060E-02
guidesymcheck> mean and sd:         0.4756236785        0.3908393433 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.6755510843        1.6755510843       -3.7209181551
      15        2.4137913667        2.4137913667       -3.8304214676
guidesymcheck> suggest replacing atom       15 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11510 E=     -119.8923434574 steps=   72 RMS= 0.70561E-02                               t=      704.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11511 E=     -119.8030625115 steps=  110 RMS= 0.67432E-02                               t=      704.7
guidesymcheck> mean and sd:         0.4799584936        0.3870754579 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.5024022244        4.9161935911       -3.7666492413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11512 E=    -119.843475961601     steps=   66 RMS= 0.76274E-02 Markov E=    -120.644331370257     t=      704.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11513 E=    -119.161959321349     steps=   98 RMS= 0.69651E-02 Markov E=    -120.644331370257     t=      704.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11514 E=    -119.025353112735     steps=  100 RMS= 0.60156E-02 Markov E=    -120.644331370257     t=      704.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11515 E=    -119.775724807182     steps=   72 RMS= 0.69778E-02 Markov E=    -120.644331370257     t=      704.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11516 E=    -119.398718038101     steps=   97 RMS= 0.70701E-02 Markov E=    -120.644331370257     t=      705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11517 E=    -119.730731918875     steps=  103 RMS= 0.62810E-02 Markov E=    -120.644331370257     t=      705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11518 E=    -120.273658928465     steps=  123 RMS= 0.77443E-02 Markov E=    -120.644331370257     t=      705.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11519 E=    -119.706327596105     steps=  103 RMS= 0.61423E-02 Markov E=    -120.644331370257     t=      705.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11520 E=    -119.838983971007     steps=  100 RMS= 0.71308E-02 Markov E=    -120.644331370257     t=      705.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11521 E=    -120.103572770724     steps=   79 RMS= 0.56686E-02 Markov E=    -120.644331370257     t=      705.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11522 E=    -119.104848516015     steps=   98 RMS= 0.65104E-02 Markov E=    -120.644331370257     t=      705.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11523 E=    -120.186059565873     steps=  181 RMS= 0.64247E-02 Markov E=    -120.644331370257     t=      705.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11524 E=    -119.621137477177     steps=   65 RMS= 0.48762E-02 Markov E=    -120.644331370257     t=      705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11525 E=    -120.464084431674     steps=   77 RMS= 0.58020E-02 Markov E=    -120.644331370257     t=      705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11526 E=    -120.644972016031     steps=   81 RMS= 0.65623E-02 Markov E=    -120.644331370257     t=      705.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11527 E=    -119.819271752450     steps=  111 RMS= 0.59596E-02 Markov E=    -120.644972016031     t=      705.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11528 E=    -119.755503326967     steps=   87 RMS= 0.54534E-02 Markov E=    -120.644972016031     t=      705.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11529 E=    -120.029412995636     steps=  163 RMS= 0.53394E-02 Markov E=    -120.644972016031     t=      705.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11530 E=    -119.558487252883     steps=  127 RMS= 0.64187E-02 Markov E=    -120.644972016031     t=      705.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11531 E=    -120.644953869741     steps=   90 RMS= 0.78578E-02 Markov E=    -120.644972016031     t=      705.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11532 E=    -118.875021348484     steps=   86 RMS= 0.60374E-02 Markov E=    -120.644953869741     t=      705.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11533 E=    -119.141239211152     steps=  106 RMS= 0.71894E-02 Markov E=    -120.644953869741     t=      706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11534 E=    -119.660955443979     steps=   94 RMS= 0.66746E-02 Markov E=    -120.644953869741     t=      706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11535 E=    -119.024966917494     steps=  112 RMS= 0.38109E-02 Markov E=    -120.644953869741     t=      706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11536 E=    -120.572752285209     steps=   79 RMS= 0.72447E-02 Markov E=    -120.644953869741     t=      706.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11537 E=    -120.717889561397     steps=   84 RMS= 0.64908E-02 Markov E=    -120.644953869741     t=      706.2
guidesymopt> initial guidesym value for identity orientation=    -20.17372478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83894374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47252011     iterations=    13 aa      1.61005        -1.55581        0.214361    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83894374     iterations=    19 aa      1.68261         1.18870       -0.141160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57150224     iterations=    10 aa      1.00350       -0.402614        -1.88021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08285750     iterations=     9 aa     -2.87006       -0.754388       -0.168866E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47132657     iterations=     9 aa     -1.19352        -1.16670         2.60008    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83894374     iterations=    18 aa    -0.772742         2.26485         1.32775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99217742     iterations=    14 aa    -0.799104         2.37832        -1.11379    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83894374     iterations=    24 aa    -0.469291        -1.00843        0.729499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24723585     iterations=    13 aa      1.12590       -0.298757         2.33152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47252011     iterations=    14 aa     0.314530        0.993264        -1.68194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47132657     iterations=    10 aa      1.53541        -1.28439        0.889412E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83894374     iterations=    14 aa     -1.13763         1.02737        -2.52979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45622733     iterations=    11 aa     -3.04268        0.558783        0.410264    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83894374     iterations=    11 aa     -1.04385       -0.375269       -0.689657    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83894374     iterations=    14 aa     0.487094E-01    -1.22323         1.56820    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83894374     iterations=    11 aa      1.38600         1.52350        0.128304    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47252011     iterations=    12 aa    -0.293286        0.874947       -0.524849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47252011     iterations=     9 aa     0.299916        -2.26087       -0.510118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45622733     iterations=    14 aa     0.372213       -0.893091E-01     2.85164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45622733     iterations=    12 aa      1.33963         2.56355       -0.142523    
guidesymopt> BEST orientation guidesym value     -20.83894374     for aa     -1.043853651       -0.3752687185       -0.6896568450     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7178896     RMS=    0.6490804238E-02
guidesymcheck> mean and sd:         0.4781730250        0.4030175730 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.7291511677        1.7291511677       -3.2687029966
      15        2.5071698158        2.5071698158       -3.7725264775
guidesymcheck> suggest replacing atom       15 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11538 E=     -120.2939420245 steps=  104 RMS= 0.66547E-02                               t=      706.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11539 E=     -119.6276412517 steps=   54 RMS= 0.75061E-02                               t=      706.3
guidesymcheck> mean and sd:         0.4852149896        0.4526704695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        3.2368708113        5.7440406271       -3.7537963915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11540 E=    -119.950467728563     steps=  111 RMS= 0.75194E-02 Markov E=    -120.717889561397     t=      706.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11541 E=    -119.695403776576     steps=   78 RMS= 0.74143E-02 Markov E=    -120.717889561397     t=      706.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11542 E=    -119.258461524687     steps=   90 RMS= 0.79069E-02 Markov E=    -120.717889561397     t=      706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11543 E=    -120.199103560832     steps=  101 RMS= 0.75875E-02 Markov E=    -120.717889561397     t=      706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11544 E=    -120.648706720985     steps=   77 RMS= 0.75862E-02 Markov E=    -120.717889561397     t=      706.6
guidesymopt> initial guidesym value for identity orientation=    -20.09020721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24315514    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34632682     iterations=     8 aa     0.844810       -0.354964        -1.74510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95878715     iterations=     9 aa     -1.91056       -0.227438         1.93093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84783657     iterations=    10 aa     0.887821        -1.66816         1.55603    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34632682     iterations=    13 aa     -1.79130         2.12805        -1.15262    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56058113     iterations=    12 aa      2.25398       -0.679703        -1.19629    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56058113     iterations=    12 aa      2.04006        -1.61082        -1.50233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84783657     iterations=     7 aa    -0.283978E-01     1.58990        0.923540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77881753     iterations=     7 aa     0.242022        0.908919       -0.434318    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56058113     iterations=    10 aa     0.191284E-02    -1.17014         1.45033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21485689     iterations=    20 aa    -0.134108       -0.620304E-01   -0.301446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23803933     iterations=    10 aa     -2.65246         1.41991        0.297413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08772870     iterations=    10 aa     -1.06518        -1.70274         1.67651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24315514     iterations=    21 aa    -0.800683        0.488809        0.712670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24315514     iterations=    16 aa     0.534083        0.994532        -2.07107    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56058113     iterations=    20 aa      1.47057        -2.54881        -1.66772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08772870     iterations=    10 aa      1.35286        0.812206         1.12615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34632682     iterations=     9 aa     0.771810       -0.698163        -2.36145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04123973     iterations=     8 aa     -1.57277       -0.431436        0.231603    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24315514     iterations=    13 aa      1.83924        -1.29239        0.348496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84783657     iterations=    15 aa      1.03697         1.11648       -0.294028    
guidesymopt> BEST orientation guidesym value     -20.56058113     for aa      1.470566662        -2.548805546        -1.667723787     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6487067     RMS=    0.7586180191E-02
guidesymcheck> mean and sd:         0.4986400378        0.4635880772 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        3.1514945327        3.1514945327       -3.7575491853
guidesymcheck> mean and sd:         0.5005000354        0.4295301813 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      15        1.9017412284        5.0532357611       -3.7575491853
      55        1.9179505114        3.2704184157       -3.4398263223
       6        2.0014305638        2.5450742602       -3.7755087479
guidesymcheck> suggest replacing atom        6 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11545 E=     -118.4439466432 steps=   57 RMS= 0.67811E-02                               t=      706.7
guidesymcheck> suggest replacing atom       15 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11546 E=     -118.8904313234 steps=   57 RMS= 0.78745E-02                               t=      706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11547 E=    -118.543534299364     steps=  128 RMS= 0.78942E-02 Markov E=    -120.648706720985     t=      706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11548 E=    -120.032776926611     steps=  130 RMS= 0.64406E-02 Markov E=    -120.648706720985     t=      706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11549 E=    -119.868213230623     steps=   91 RMS= 0.70722E-02 Markov E=    -120.648706720985     t=      706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11550 E=    -119.597361515361     steps=  102 RMS= 0.60063E-02 Markov E=    -120.648706720985     t=      706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11551 E=    -120.002289617240     steps=   82 RMS= 0.61310E-02 Markov E=    -120.648706720985     t=      707.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11552 E=    -120.071833885438     steps=   90 RMS= 0.65605E-02 Markov E=    -120.648706720985     t=      707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11553 E=    -119.455835710744     steps=   58 RMS= 0.72633E-02 Markov E=    -120.648706720985     t=      707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11554 E=    -120.185476623376     steps=   61 RMS= 0.54824E-02 Markov E=    -120.648706720985     t=      707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11555 E=    -119.927369411260     steps=   76 RMS= 0.74378E-02 Markov E=    -120.648706720985     t=      707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11556 E=    -120.645401205423     steps=   70 RMS= 0.66268E-02 Markov E=    -120.648706720985     t=      707.2
guidesymopt> initial guidesym value for identity orientation=    -20.09534110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23309325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65892262     iterations=     9 aa    -0.102997        -1.26893       -0.190818E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54552817     iterations=    11 aa     -1.13511       -0.934687E-01    -1.22844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18394221     iterations=    11 aa     -1.54703        -1.55185        0.610661E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21401049     iterations=    14 aa     -1.42636        -2.93518       -0.120873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23309325     iterations=    21 aa      1.14040         3.16698         1.38519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03672137     iterations=     7 aa     -1.04103         1.60896        -1.63528    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54552817     iterations=     6 aa      1.10071         1.78494        0.306962    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33105326     iterations=     9 aa     0.807899       -0.597073        -2.20336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97790490     iterations=     8 aa    -0.707869         1.25114         1.06646    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54552817     iterations=     7 aa    -0.734789         2.26983         1.25610    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54552817     iterations=    11 aa    -0.807039       -0.686907       -0.109131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07870817     iterations=     7 aa    -0.604726         1.13022        0.397174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85498744     iterations=     7 aa      1.85157       -0.534823        -1.94959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90771265     iterations=    12 aa     0.379285E-01    -1.69622        -1.78576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76970319     iterations=    11 aa    -0.665829       -0.517525E-01     1.11848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23309325     iterations=    15 aa    -0.507413        -2.33295       -0.887903    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54552817     iterations=    14 aa     -1.20787        0.575418        -2.13847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92272366     iterations=    11 aa    -0.850721       -0.163851         1.23431    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54552817     iterations=    11 aa    -0.556250       -0.914247        0.467746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18394221     iterations=    16 aa     -2.21453       -0.433966       -0.596713    
guidesymopt> BEST orientation guidesym value     -20.54552817     for aa      1.100711273         1.784944758        0.3069620952     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6454012     RMS=    0.6626795825E-02
guidesymcheck> mean and sd:         0.4971404963        0.4529764563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        3.0268823611        3.0268823611       -3.7697074978
guidesymcheck> mean and sd:         0.5062371939        0.4303177065 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.8868706068        3.1614357485       -3.4420026326
      15        1.9049052316        4.9317875927       -3.7697074978
       6        2.0672552729        2.6239799958       -3.7801381881
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11557 E=     -119.3645859828 steps=   54 RMS= 0.71522E-02                               t=      707.3
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11558 E=     -120.6442469265 steps=   50 RMS= 0.78232E-02                               t=      707.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11559 E=    -120.649054219763     steps=   66 RMS= 0.36271E-02 Markov E=    -120.645401205423     t=      707.3
guidesymopt> initial guidesym value for identity orientation=    -20.07431522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21859518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56175276     iterations=     8 aa      1.01414         1.83859        0.360973    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56175276     iterations=     9 aa     0.486111        -1.23162         2.08183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08910148     iterations=     6 aa    -0.847845         2.75612        0.967146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08348783     iterations=    16 aa      1.79565       -0.953807         1.09878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00871453     iterations=    15 aa     -1.08373       -0.149429         1.03175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04156505     iterations=     8 aa    -0.397150         2.18206        -2.10878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22675230     iterations=    12 aa    -0.406547         2.10006       -0.498308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10814034     iterations=     9 aa     0.611631       -0.621639         1.39875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33472918     iterations=     9 aa     -2.23819       -0.748164       -0.196420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91076463     iterations=    13 aa     0.209228        -1.72055         2.15657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33472918     iterations=     9 aa     0.829378       -0.415734        -1.85747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82071140     iterations=     7 aa     -1.44018        0.160822E-01    0.612286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04156505     iterations=    10 aa     -1.61336        0.288935       -0.458898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27755352     iterations=    16 aa      2.60157         1.53338       -0.308290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21859518     iterations=    24 aa      1.22198        -1.86689       -0.536195E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95519522     iterations=    15 aa    -0.826173        -1.17025         1.58154    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56175276     iterations=    14 aa     0.773040        -1.21119         2.39681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98986810     iterations=     9 aa     -1.45070       -0.525822         1.84267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08910148     iterations=    11 aa      1.79414        -2.20761       -0.940958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33472918     iterations=     7 aa      1.69241        -2.43005         1.23061    
guidesymopt> BEST orientation guidesym value     -20.56175276     for aa     0.7730398677        -1.211185071         2.396810790     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6490542     RMS=    0.3627056422E-02
guidesymcheck> mean and sd:         0.4912173377        0.4300697763 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       6        1.8436533297        1.8436533297       -3.7728733252
      55        1.9648500545        1.9648500545       -3.4396000870
      15        2.0485896241        2.0485896241       -3.7617195067
guidesymcheck> suggest replacing atom       15 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11560 E=     -120.5888152358 steps=  134 RMS= 0.54793E-02                               t=      707.4
guidesymcheck> suggest replacing atom        6 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11561 E=     -120.1443628428 steps=  130 RMS= 0.66211E-02                               t=      707.5
guidesymcheck> mean and sd:         0.4935994548        0.4811682304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        3.3152798819        5.3638695060       -3.7494421251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11562 E=    -118.835562404980     steps=  151 RMS= 0.71589E-02 Markov E=    -120.649054219763     t=      707.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11563 E=    -120.653697428787     steps=   77 RMS= 0.77206E-02 Markov E=    -120.649054219763     t=      707.6
guidesymopt> initial guidesym value for identity orientation=    -20.01361194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06392720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70880141     iterations=    16 aa      1.71976        0.627841         1.07634    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15398873     iterations=    13 aa    -0.111797        -1.10043        -1.29211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80364567     iterations=    11 aa     -1.61168       -0.805983        -1.52809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09748864     iterations=    10 aa     0.251380        -1.05080       -0.457388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74493532     iterations=     5 aa      1.29032       -0.580774        0.257945E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.15666876     iterations=    13 aa     -1.11922       -0.839042         2.85096    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25950216     iterations=    14 aa    -0.835815        0.607801        -2.47155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15398873     iterations=    19 aa     -1.92167         1.01208        0.555221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70880141     iterations=     9 aa      1.73142       -0.610889E-01    0.522433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01534154     iterations=    10 aa     0.986637        0.495914       -0.738563    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44641683     iterations=    12 aa     0.598512         2.07822        0.619164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01370139     iterations=    16 aa     0.673046E-01     1.31151       -0.527599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25950216     iterations=    13 aa    -0.642760       -0.426259       -0.202344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15666876     iterations=     9 aa     0.258991        0.999244        -1.61908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44641683     iterations=    13 aa    -0.192961         2.27783         1.01711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25950216     iterations=    12 aa    -0.113250E-01   -0.870169         1.63583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10372654     iterations=    10 aa     0.656156       -0.596738        0.252243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72890461     iterations=     9 aa      1.62252        0.383319        -1.21475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19751490     iterations=     8 aa     -2.12832       -0.954005       -0.125981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74330524     iterations=     7 aa      1.37101       -0.784502         1.34182    
guidesymopt> BEST orientation guidesym value     -20.44641683     for aa     0.5985121243         2.078224166        0.6191635596     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6536974     RMS=    0.7720588987E-02
guidesymcheck> mean and sd:         0.5024938983        0.4753978195 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        3.2915051729        3.2915051729       -3.7543209258
guidesymcheck> mean and sd:         0.5171785447        0.4463375680 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.9881308677        2.4940232652       -3.8096854774
      15        2.1001683837        5.3916735566       -3.7543209258
guidesymcheck> suggest replacing atom       15 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11564 E=     -120.5885174958 steps=   96 RMS= 0.57757E-02                               t=      707.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11565 E=     -119.7395778523 steps=  111 RMS= 0.62915E-02                               t=      707.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11566 E=    -118.724386775373     steps=  138 RMS= 0.59358E-02 Markov E=    -120.653697428787     t=      707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11567 E=    -119.527405595118     steps=   69 RMS= 0.74882E-02 Markov E=    -120.653697428787     t=      707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11568 E=    -119.597477124896     steps=   64 RMS= 0.70921E-02 Markov E=    -120.653697428787     t=      707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11569 E=    -119.452590784854     steps=   71 RMS= 0.62116E-02 Markov E=    -120.653697428787     t=      708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11570 E=    -119.591838762325     steps=   95 RMS= 0.78724E-02 Markov E=    -120.653697428787     t=      708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11571 E=    -120.130517345137     steps=   84 RMS= 0.76551E-02 Markov E=    -120.653697428787     t=      708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11572 E=    -119.699013689177     steps=   88 RMS= 0.70825E-02 Markov E=    -120.653697428787     t=      708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11573 E=    -120.628118386884     steps=   73 RMS= 0.52509E-02 Markov E=    -120.653697428787     t=      708.2
guidesymopt> initial guidesym value for identity orientation=    -20.07994441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12616060    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35869419     iterations=    15 aa    -0.169607        -1.07790         1.28656    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35869419     iterations=    14 aa     0.529838        -1.20292         2.28153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25289618     iterations=     9 aa     0.622322       -0.726313        0.581047E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35869419     iterations=    13 aa      1.77620         1.18682       -0.137881    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35869419     iterations=    15 aa    -0.243063        -1.04666         1.15709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12616060     iterations=     7 aa    -0.546786E-01   -0.394784E-01   -0.252874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12616060     iterations=    12 aa     0.251869E-01   -0.799560E-01     2.24725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90376287     iterations=     8 aa     -1.44276        0.858022       -0.613686    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35869419     iterations=    19 aa    -0.907770       -0.459383       -0.434303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97519390     iterations=    16 aa     0.988434        -1.53328        -1.77207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12616060     iterations=    10 aa     -1.51458         2.73181        0.101934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20734722     iterations=    11 aa     0.121985        -2.52372        0.951974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08835733     iterations=    12 aa    -0.832900E-01   -0.656877        0.474431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03241784     iterations=     8 aa     -1.14339       -0.345919        -2.41532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19839514     iterations=    11 aa     0.246713        -2.26951       -0.612639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85100138     iterations=    15 aa      2.63676        0.867311        0.836664    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.35869419     iterations=    17 aa      1.83032         1.10706       -0.190752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97519390     iterations=     9 aa     0.829883         1.47688         1.41299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77115529     iterations=     9 aa     -2.19338       -0.960727E-02     1.88307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12616060     iterations=    11 aa    -0.698774E-01   -0.128387E-01    -1.13980    
guidesymopt> BEST orientation guidesym value     -20.35869419     for aa    -0.2430628115        -1.046655318         1.157093608     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6281184     RMS=    0.5250856947E-02
guidesymcheck> mean and sd:         0.5563441870        0.5031590090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.1085985165        2.1085985165       -3.4979617934
       6        2.1963132955        2.1963132955       -3.8376012805
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11574 E=     -120.1362031431 steps=  130 RMS= 0.74077E-02                               t=      708.3
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11575 E=     -120.6277403798 steps=   37 RMS= 0.74178E-02                               t=      708.3
guidesymcheck> mean and sd:         0.5377823021        0.4574242077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3871466855        4.2884400302       -3.7214706822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11576 E=    -120.373448993404     steps=  115 RMS= 0.79551E-02 Markov E=    -120.628118386884     t=      708.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11577 E=    -120.624123863407     steps=   99 RMS= 0.64540E-02 Markov E=    -120.628118386884     t=      708.4
guidesymopt> initial guidesym value for identity orientation=    -20.02095640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03376408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01611597     iterations=     8 aa     0.519715         1.25537        -1.76566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86204781     iterations=    12 aa     0.449055        -1.45268       -0.370714    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28804661     iterations=     9 aa     0.294708       -0.932620       -0.690729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73293410     iterations=     7 aa     -2.24542       -0.890808E-01    0.213226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03376408     iterations=     7 aa     0.355036E-01   -0.258762E-01     3.00669    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28804661     iterations=    18 aa     0.930147         2.27069        -1.11605    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38532736     iterations=    17 aa      2.27867       -0.838564        -1.14803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12837371     iterations=     9 aa     -1.06772        -1.93605        0.391161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12837371     iterations=    12 aa     0.505553        0.830142        0.561374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28804661     iterations=    11 aa      1.07368       -0.391743E-01     1.56112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94854499     iterations=     8 aa     -1.49985        0.234472         1.90505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25215144     iterations=    10 aa      2.31039         1.31115         1.34901    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38532736     iterations=    10 aa      1.90335         1.03355       -0.258318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02465460     iterations=     8 aa      2.62703        0.542740        -1.27639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77674899     iterations=     8 aa     0.549119        0.272895         1.67608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99179731     iterations=     7 aa     -1.04174       -0.874369        0.334508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93450108     iterations=    20 aa    -0.817712        0.842233        0.841091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89817233     iterations=    14 aa      2.06740         1.59610         2.32352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25215144     iterations=    11 aa    -0.547226        -2.32417       -0.983842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20947611     iterations=    17 aa     0.980330        0.511725       -0.734104    
guidesymopt> BEST orientation guidesym value     -20.38532736     for aa      2.278672393       -0.8385644572        -1.148034811     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6241239     RMS=    0.6454004414E-02
guidesymcheck> mean and sd:         0.5229722330        0.4240514262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.3086459433        2.3086459433       -3.7223242936
guidesymcheck> mean and sd:         0.5491995980        0.4515776362 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11578 E=    -120.057038473810     steps=   80 RMS= 0.67302E-02 Markov E=    -120.624123863407     t=      708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11579 E=    -120.158375460533     steps=   86 RMS= 0.49953E-02 Markov E=    -120.624123863407     t=      708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11580 E=    -120.496062788799     steps=   65 RMS= 0.69895E-02 Markov E=    -120.624123863407     t=      708.6
guidesymopt> initial guidesym value for identity orientation=    -20.02860125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04874642    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44571636     iterations=    15 aa    -0.994379       -0.239136       -0.875218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96018921     iterations=     6 aa     0.805675        -1.48545        -1.43694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31976735     iterations=    19 aa    -0.289218         2.23665       -0.604638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89367860     iterations=     8 aa     -1.28173         1.21319         1.31035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04874642     iterations=    21 aa     -2.37962         2.06757        0.579859E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90209335     iterations=     8 aa      1.91678        0.831376         2.16863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89751207     iterations=    12 aa     0.905108        -2.13108         1.60775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02839751     iterations=    11 aa      1.55597         2.16410       -0.297775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04656644     iterations=     7 aa     0.291576        0.637807        0.622161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04570140     iterations=     5 aa    -0.732615       -0.712978        -1.54305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94316836     iterations=    15 aa      2.66303        -2.16488        0.462981E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86798944     iterations=     8 aa     -1.88610         1.80744       -0.304634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94316836     iterations=     8 aa     0.160827       -0.253778       -0.824462    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44571636     iterations=     9 aa     0.896276         2.00726        0.499903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78512225     iterations=    11 aa     -2.12176        0.724965         1.64258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94233209     iterations=    14 aa     -1.06921       -0.276577         1.32946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08273429     iterations=    17 aa      1.65945         1.15073       -0.787699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12797074     iterations=    13 aa      1.43189        0.587876         2.12865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31976735     iterations=    16 aa     -1.34227         1.72747       -0.152093E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31976735     iterations=    10 aa     -2.41488       -0.740028         1.21376    
guidesymopt> BEST orientation guidesym value     -20.44571636     for aa    -0.9943790299       -0.2391364288       -0.8752177096     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4960628     RMS=    0.6989476996E-02
guidesymcheck> mean and sd:         0.5306160601        0.4160430875 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5185593820        0.4190158102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4396480541        3.7563543776       -3.7751141084
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11581 E=    -120.292625816587     steps=   74 RMS= 0.57412E-02 Markov E=    -120.496062788799     t=      708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11582 E=    -119.431589667714     steps=  120 RMS= 0.78550E-02 Markov E=    -120.496062788799     t=      708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11583 E=    -120.490270312294     steps=  110 RMS= 0.67600E-02 Markov E=    -120.496062788799     t=      708.8
guidesymopt> initial guidesym value for identity orientation=    -19.94049432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32947692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09500383     iterations=    23 aa     0.688866        -1.19939        -2.96962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75220724     iterations=     7 aa     -1.15696        -1.22806        0.294110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31704593     iterations=    14 aa     -1.72771         1.36878        0.251963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28203864     iterations=    29 aa     -1.27887        0.741405        -2.78588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10118384     iterations=    12 aa     0.432240        -1.21888       -0.641869    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32947692     iterations=    15 aa     -1.11991       -0.154532         1.83132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95043287     iterations=    11 aa    -0.564364        -1.82636         1.58885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10118384     iterations=     9 aa      1.39991         1.24007         2.54645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09500383     iterations=    10 aa     0.428512        0.793930        0.897713    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51791815     iterations=    19 aa      1.23044        -1.08608         2.99170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90503328     iterations=    16 aa     0.694086        -1.63585        -1.68860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32947692     iterations=    15 aa      2.15866         1.72446         1.43994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32947692     iterations=    14 aa    -0.702643        0.658831        0.212755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95043287     iterations=    10 aa    -0.497120         2.19956        -2.12219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76568600     iterations=    16 aa     0.255117       -0.435897        -2.39380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32947692     iterations=    26 aa    -0.808733        0.540970        0.514106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92014336     iterations=    21 aa     -1.23747        0.954002         1.35421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28203864     iterations=    16 aa    -0.969053       -0.394397        -1.21793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96063621     iterations=    11 aa    -0.288633         1.20546       -0.123390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78110049     iterations=     9 aa     0.317118         1.28419       -0.233584E-01
guidesymopt> BEST orientation guidesym value     -20.51791815     for aa      1.230443129        -1.086082870         2.991703633     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4902703     RMS=    0.6760017601E-02
guidesymcheck> mean and sd:         0.5085315394        0.4377719882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5050905963        0.4467055027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3575615691        3.3764157884       -3.3370514856
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11584 E=    -120.490955242339     steps=   94 RMS= 0.54839E-02 Markov E=    -120.490270312294     t=      708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11585 E=    -119.472678193854     steps=  104 RMS= 0.72614E-02 Markov E=    -120.490955242339     t=      709.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11586 E=    -119.172578572169     steps=  125 RMS= 0.65891E-02 Markov E=    -120.490955242339     t=      709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11587 E=    -120.211252364007     steps=   74 RMS= 0.74866E-02 Markov E=    -120.490955242339     t=      709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11588 E=    -118.587575197721     steps=  121 RMS= 0.71320E-02 Markov E=    -120.490955242339     t=      709.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11589 E=    -119.652691051992     steps=   78 RMS= 0.65163E-02 Markov E=    -120.490955242339     t=      709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11590 E=    -119.223331008980     steps=   79 RMS= 0.73356E-02 Markov E=    -120.490955242339     t=      709.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11591 E=    -120.557689723728     steps=   62 RMS= 0.76216E-02 Markov E=    -120.490955242339     t=      709.3
guidesymopt> initial guidesym value for identity orientation=    -19.96800700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04305538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.04305538     iterations=    11 aa    -0.932520        -3.06988       -0.118027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38688297     iterations=    15 aa    -0.514601        -2.32168       -0.977153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86228046     iterations=     8 aa    -0.673392         1.27088         1.20841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23693998     iterations=    12 aa     -2.17895         1.42082        -1.32355    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38688297     iterations=    11 aa     -1.15027       -0.535926         2.36307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93907938     iterations=     8 aa      1.61884        -1.05127         1.29519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92949498     iterations=     7 aa     -1.31179         1.09906       -0.907358    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93044993     iterations=    11 aa    -0.595596        -1.86059         1.57433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92949498     iterations=    10 aa     0.933214         1.54974         1.73596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86228046     iterations=     9 aa      1.54037        0.391162        -1.79087    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38688297     iterations=     7 aa     0.720987        -2.09328       -0.408791    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.39764530     iterations=    26 aa    -0.609925         2.14632       -0.459660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90048419     iterations=    11 aa    -0.625187E-01    -1.71299        -2.37755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00866124     iterations=    10 aa    -0.680672         1.03048        0.460455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93907938     iterations=    10 aa     -1.95563       -0.160978E-02     2.29343    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04012513     iterations=     6 aa      1.49347         1.79857       -0.743488    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.39764530     iterations=    23 aa    -0.865106         2.03520       -0.322263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38688297     iterations=    13 aa    -0.785379        0.564349        0.465151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96134842     iterations=    14 aa      1.54011         1.14383        -1.59127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93044993     iterations=    13 aa     0.258480        -2.25513         2.05977    
guidesymopt> BEST orientation guidesym value     -20.39764530     for aa    -0.8651063194         2.035200599       -0.3222634681     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5576897     RMS=    0.7621649848E-02
guidesymcheck> mean and sd:         0.5125040697        0.3952949795 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4801611635        0.3556923712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5643235708        2.6527525688       -3.5366280856
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11592 E=    -119.564242419093     steps=  121 RMS= 0.76636E-02 Markov E=    -120.557689723728     t=      709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11593 E=    -120.494566534117     steps=   60 RMS= 0.62880E-02 Markov E=    -120.557689723728     t=      709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11594 E=    -119.599225422292     steps=   99 RMS= 0.64893E-02 Markov E=    -120.557689723728     t=      709.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11595 E=    -120.231273580356     steps=  167 RMS= 0.77078E-02 Markov E=    -120.557689723728     t=      709.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11596 E=    -119.803065142206     steps=   82 RMS= 0.62838E-02 Markov E=    -120.557689723728     t=      709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11597 E=    -118.951143058111     steps=   83 RMS= 0.73612E-02 Markov E=    -120.557689723728     t=      709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11598 E=    -119.944322396100     steps=   82 RMS= 0.70536E-02 Markov E=    -120.557689723728     t=      709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11599 E=    -120.202468903879     steps=   63 RMS= 0.70761E-02 Markov E=    -120.557689723728     t=      709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11600 E=    -120.188416181916     steps=   70 RMS= 0.66796E-02 Markov E=    -120.557689723728     t=      709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11601 E=    -119.908082833573     steps=   94 RMS= 0.64822E-02 Markov E=    -120.557689723728     t=      709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11602 E=    -119.770487247864     steps=   90 RMS= 0.52868E-02 Markov E=    -120.557689723728     t=      709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11603 E=    -119.721880220949     steps=   78 RMS= 0.58933E-02 Markov E=    -120.557689723728     t=      710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11604 E=    -118.576941502416     steps=   86 RMS= 0.76416E-02 Markov E=    -120.557689723728     t=      710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11605 E=    -118.198116910361     steps=   97 RMS= 0.47528E-02 Markov E=    -120.557689723728     t=      710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11606 E=    -118.925648824550     steps=   85 RMS= 0.67835E-02 Markov E=    -120.557689723728     t=      710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11607 E=    -119.983408234079     steps=  120 RMS= 0.67913E-02 Markov E=    -120.557689723728     t=      710.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11608 E=    -118.980540925931     steps=   93 RMS= 0.70018E-02 Markov E=    -120.557689723728     t=      710.3
guidesymopt> initial guidesym value for identity orientation=    -20.01996195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67979262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83692060     iterations=     6 aa    -0.621053       -0.454098         1.19824    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67979262     iterations=    18 aa      1.11152        0.517594E-01    -1.62734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26203634     iterations=    11 aa      1.50213        -1.50705       -0.310257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48002841     iterations=    15 aa     -1.18060       -0.184211         1.85041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11788914     iterations=     9 aa    -0.129064        -1.80473        0.973022E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11762148     iterations=    21 aa    -0.793225        -1.77889         1.48533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48744003     iterations=    10 aa     0.990082       -0.975983        -2.63796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44733759     iterations=    18 aa      2.29494        0.673002E-01   -0.732963    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67979262     iterations=    11 aa     -1.89205         2.34001        -1.55035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14531844     iterations=     8 aa     0.566011         1.84883        0.698170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11226555     iterations=    10 aa    -0.780314         1.29071        0.308927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48002841     iterations=     9 aa    -0.852144        0.565844        0.523100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04910938     iterations=    16 aa    -0.921145        -2.81830       -0.168336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22827390     iterations=    23 aa     0.262272         2.60250       -0.626195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11762148     iterations=     8 aa    -0.515098        -1.98037         1.69168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48002841     iterations=    12 aa      2.33177        0.943942         1.32283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10778889     iterations=     9 aa     0.826454E-01   -0.661401E-01    0.227280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00889753     iterations=    14 aa      3.28424        0.815744        0.715378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11762148     iterations=    10 aa      1.00435         1.21629         1.22935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09257471     iterations=    10 aa    -0.109052        0.378601E-02    -1.28905    
guidesymopt> BEST orientation guidesym value     -20.67979262     for aa      1.111519970        0.5175943440E-01    -1.627343703     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -118.9805409     RMS=    0.7001847522E-02
guidesymcheck> mean and sd:         0.4597669507        0.3628344504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7530618330        1.7530618330       -3.4299246770
guidesymcheck> mean and sd:         0.4503321763        0.3534245768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6974451054        3.4505069384       -3.4299246770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11609 E=    -119.717118969979     steps=  139 RMS= 0.79430E-02 Markov E=    -118.980540925931     t=      710.4
guidesymopt> initial guidesym value for identity orientation=    -20.00776500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62558972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00631127     iterations=    16 aa      2.24935         1.07466        -1.77369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05428023     iterations=    11 aa      1.33603        -1.21710        -1.09796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88792785     iterations=    15 aa    -0.159640       -0.925969E-01   -0.355823    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77279770     iterations=    18 aa    -0.236035E-01     1.09696         1.18908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18399418     iterations=     8 aa      1.37386       -0.641968E-01    -1.07346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23755256     iterations=    17 aa     0.242879        -1.39114         2.29624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99053926     iterations=     9 aa     -2.06455       -0.251582        -1.35042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05923683     iterations=     8 aa     0.958894       -0.949008        -1.12323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17888506     iterations=    12 aa      2.37322        0.466950       -0.422039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94393068     iterations=     9 aa      1.58054        0.546154       -0.234518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23755256     iterations=    11 aa     -1.11388        0.342931        -1.31012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02948358     iterations=    11 aa      1.24563         2.81492       -0.228049    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77279770     iterations=    10 aa     0.533873        -2.23113        0.987309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23439526     iterations=    13 aa    -0.103533E-01   -0.957442       -0.942355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23755256     iterations=    22 aa    -0.884926         1.12027        -2.33578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02948358     iterations=    10 aa    -0.930448E-01   -0.186794        -2.51377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18399418     iterations=    14 aa      1.38349       -0.144221        -1.16854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12916421     iterations=    10 aa      1.95400        -1.68102        0.896916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50106749     iterations=    12 aa     0.433581        -2.16564       -0.526370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86859664     iterations=     8 aa     0.135839E-01     1.67344        -1.27462    
guidesymopt> BEST orientation guidesym value     -20.77279770     for aa    -0.2360353003E-01     1.096961215         1.189084551     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7171190     RMS=    0.7943034003E-02
guidesymcheck> mean and sd:         0.4728373680        0.4078880005 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9609884337        1.9609884337       -3.5745225027
guidesymcheck> mean and sd:         0.4908473565        0.4311450669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11610 E=    -118.952187508466     steps=  112 RMS= 0.77666E-02 Markov E=    -119.717118969979     t=      710.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11611 E=    -119.342411552319     steps=   82 RMS= 0.63330E-02 Markov E=    -119.717118969979     t=      710.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11612 E=    -120.098128597555     steps=  114 RMS= 0.79045E-02 Markov E=    -119.717118969979     t=      710.6
guidesymopt> initial guidesym value for identity orientation=    -19.77226102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35622704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75130146     iterations=    13 aa     0.836338        -1.00413         1.37609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78681466     iterations=    10 aa     -1.33037       -0.523519         1.29533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22558106     iterations=    14 aa     0.708756       -0.416032        -2.38456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95701385     iterations=    12 aa     -2.55568        -1.71495        0.214765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34324738     iterations=    32 aa      1.10213        0.579844         2.76420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05059988     iterations=    10 aa    -0.585269       -0.476725        0.247805E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53778577     iterations=    12 aa      1.19119        0.141339        -1.41700    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53778577     iterations=    17 aa    -0.953566         1.11374         2.37491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97025388     iterations=     5 aa    -0.774909         1.13113        0.331094    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53778577     iterations=    21 aa    -0.468139        -2.04464        0.531321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90285447     iterations=     6 aa    -0.722187       -0.791505         1.16006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71615411     iterations=    15 aa    -0.131757         2.15691         1.99300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35622704     iterations=    11 aa     -1.05717        0.547749        0.769626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08594888     iterations=     8 aa      2.24439       -0.920210        -1.13874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90285447     iterations=     8 aa     -1.00125        0.282691       -0.854933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08234388     iterations=     9 aa     0.727121        -1.34886        -2.26526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02886508     iterations=    16 aa     -1.70221         2.01875        0.405274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51583168     iterations=     9 aa     0.454475        0.856682        0.700666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72428113     iterations=    12 aa    -0.112474        -1.59610         1.98086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76443040     iterations=    14 aa      2.63028        0.189503         2.00853    
guidesymopt> BEST orientation guidesym value     -20.53778577     for aa      1.191186002        0.1413387583        -1.416996617     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0981286     RMS=    0.7904534307E-02
guidesymcheck> mean and sd:         0.5193496270        0.5117958174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.3916507429        2.3916507429       -3.6702371038
guidesymcheck> mean and sd:         0.5150145122        0.5319066796 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        2.2071995602        2.5680117785       -3.6770354837
      37        2.4929928121        4.0307467243       -3.6283826811
guidesymcheck> suggest replacing atom       37 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11613 E=     -119.3272490489 steps=   48 RMS= 0.75300E-02                               t=      710.7
guidesymcheck> suggest replacing atom       32 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11614 E=     -119.0719708695 steps=   65 RMS= 0.63498E-02                               t=      710.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11615 E=    -120.028063232361     steps=  128 RMS= 0.77481E-02 Markov E=    -120.098128597555     t=      710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11616 E=    -118.815929172685     steps=  108 RMS= 0.73501E-02 Markov E=    -120.098128597555     t=      710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11617 E=    -119.726005416892     steps=  145 RMS= 0.57082E-02 Markov E=    -120.098128597555     t=      710.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11618 E=    -119.337506983475     steps=   98 RMS= 0.71718E-02 Markov E=    -120.098128597555     t=      711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11619 E=    -119.579091272222     steps=   96 RMS= 0.72654E-02 Markov E=    -120.098128597555     t=      711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11620 E=    -119.380117412197     steps=  193 RMS= 0.64686E-02 Markov E=    -120.098128597555     t=      711.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11621 E=    -119.495036698826     steps=   96 RMS= 0.66778E-02 Markov E=    -120.098128597555     t=      711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11622 E=    -118.956726237271     steps=   79 RMS= 0.71554E-02 Markov E=    -120.098128597555     t=      711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11623 E=    -119.565502272154     steps=  105 RMS= 0.68985E-02 Markov E=    -120.098128597555     t=      711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11624 E=    -118.978010565669     steps=   87 RMS= 0.77262E-02 Markov E=    -120.098128597555     t=      711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11625 E=    -119.726170657374     steps=  124 RMS= 0.67573E-02 Markov E=    -120.098128597555     t=      711.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11626 E=    -119.659194472036     steps=  125 RMS= 0.79809E-02 Markov E=    -120.098128597555     t=      711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11627 E=    -120.097627275933     steps=   66 RMS= 0.64634E-02 Markov E=    -120.098128597555     t=      711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11628 E=    -119.727414196781     steps=  129 RMS= 0.78852E-02 Markov E=    -120.097627275933     t=      711.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11629 E=    -119.146502109062     steps=   99 RMS= 0.69610E-02 Markov E=    -120.097627275933     t=      711.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11630 E=    -120.159726975687     steps=  111 RMS= 0.67284E-02 Markov E=    -120.097627275933     t=      711.7
guidesymopt> initial guidesym value for identity orientation=    -19.81772500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85822906    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85822906     iterations=     6 aa    -0.914563        -1.84725        0.270365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85822906     iterations=    10 aa     -1.89516       -0.898549       -0.554505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33432756     iterations=     9 aa     0.272889         1.00072        -1.65696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97553219     iterations=    13 aa     0.795549       -0.112302         2.74222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93482135     iterations=     9 aa     0.182948        -1.66164        -1.08520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89203982     iterations=    10 aa     -1.40010       -0.954496        -1.48719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26427534     iterations=     8 aa     0.350893         1.25289        -1.59992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25139392     iterations=    16 aa     -1.12470        -2.87541         1.70713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17510504     iterations=    13 aa     0.851134       -0.182836        -2.30966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88632622     iterations=    12 aa      2.14512        0.718549        -1.46120    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85822906     iterations=     9 aa      1.23673       -0.334327E-02    -1.59068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06931536     iterations=    15 aa     -1.81494        0.305289        0.633231    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85822906     iterations=     9 aa     -2.29517        0.480711        -1.26860    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85822906     iterations=     9 aa     0.657769        -2.17978         1.14066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18628657     iterations=    23 aa     -1.26292         2.10631         1.13046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21452099     iterations=    12 aa     0.766913        -2.37680       -0.620208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91230718     iterations=    19 aa     0.537011        -1.54123         2.83584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74043035     iterations=     9 aa      3.01314        0.346617        0.395233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92761826     iterations=    16 aa     0.887778        -1.06819        -1.14247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12093296     iterations=     8 aa     0.296282         1.36626         1.90910    
guidesymopt> BEST orientation guidesym value     -20.85822906     for aa    -0.9145631840        -1.847247345        0.2703648582     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1597270     RMS=    0.6728388713E-02
guidesymcheck> mean and sd:         0.4765901553        0.5033195955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.5645583204        2.5645583204       -3.6972629975
guidesymcheck> mean and sd:         0.4536510413        0.4434625061 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9971325113        2.2150620871       -3.4258295950
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11631 E=    -118.863969309541     steps=   94 RMS= 0.70258E-02 Markov E=    -120.159726975687     t=      711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11632 E=    -119.845662025149     steps=  132 RMS= 0.72340E-02 Markov E=    -120.159726975687     t=      711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11633 E=    -119.512985749870     steps=  102 RMS= 0.79964E-02 Markov E=    -120.159726975687     t=      711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11634 E=    -120.158933956761     steps=   76 RMS= 0.77631E-02 Markov E=    -120.159726975687     t=      712.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11635 E=    -120.037486346634     steps=   95 RMS= 0.62592E-02 Markov E=    -120.158933956761     t=      712.0
guidesymopt> initial guidesym value for identity orientation=    -20.16164312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04364169    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04364169     iterations=    10 aa     0.779102        0.614074       -0.214602    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04364169     iterations=    13 aa     -1.64675        -1.38742       -0.979664E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85693511     iterations=     6 aa     0.587529        -1.35497         1.11269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32347192     iterations=     7 aa    -0.616498       -0.751107       -0.111628    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04364169     iterations=    13 aa     -1.52529        0.877411         3.14686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50322675     iterations=    25 aa    -0.759156        0.243662        0.395278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18945265     iterations=    13 aa     0.560836E-01     1.36046       -0.670006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93715975     iterations=     9 aa     -1.66940        0.167187        -2.04299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82213748     iterations=    15 aa     -2.06297         2.03062       -0.122449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23129905     iterations=    11 aa    -0.332651        -3.05400       -0.102273E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08556361     iterations=    16 aa     -1.11968        0.898458         1.35377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18945265     iterations=    10 aa     0.274664        -1.79950       -0.289070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50322675     iterations=    19 aa    -0.763222       -0.693973         2.34776    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04364169     iterations=    10 aa      1.50551        -2.15424         1.39704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88880016     iterations=    13 aa      1.31048         1.62944        0.551699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50432617     iterations=    22 aa     -1.19693        -2.44416        -1.03886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91504634     iterations=     8 aa     0.451904       -0.673684         1.03387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94293014     iterations=     7 aa     0.682679        -2.31549        -1.74809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31718550     iterations=    11 aa    -0.324884E-01    -1.63140        -1.73427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09197701     iterations=     7 aa     -1.51525        0.743507        -1.52907    
guidesymopt> BEST orientation guidesym value     -21.04364169     for aa     -1.525285907        0.8774111197         3.146862003     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0374863     RMS=    0.6259197313E-02
guidesymcheck> mean and sd:         0.4083776549        0.3370238980 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3832868601        0.3183754648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4327489342        1.7024640449       -3.5096092759
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11636 E=    -119.220675647281     steps=  125 RMS= 0.65872E-02 Markov E=    -120.037486346634     t=      712.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11637 E=    -120.039360261258     steps=   76 RMS= 0.61907E-02 Markov E=    -120.037486346634     t=      712.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11638 E=    -118.382447127551     steps=   85 RMS= 0.78555E-02 Markov E=    -120.039360261258     t=      712.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11639 E=    -120.039395379910     steps=   65 RMS= 0.69997E-02 Markov E=    -120.039360261258     t=      712.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11640 E=    -119.621326946722     steps=  120 RMS= 0.77753E-02 Markov E=    -120.039395379910     t=      712.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11641 E=    -120.037719645706     steps=   82 RMS= 0.74626E-02 Markov E=    -120.039395379910     t=      712.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11642 E=    -120.276124666052     steps=  148 RMS= 0.78579E-02 Markov E=    -120.037719645706     t=      712.5
guidesymopt> initial guidesym value for identity orientation=    -20.12701257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54076763    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63032148     iterations=     8 aa    -0.478005         1.13068         2.17815    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08868521     iterations=    13 aa     -1.16603        0.758824        0.665733E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17720516     iterations=    11 aa     0.452149        -2.15064         1.68883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16953312     iterations=    10 aa     -2.35920        0.853335        0.246742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17985054     iterations=     8 aa     -1.74756        -1.29077       -0.616750    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63032148     iterations=    11 aa     0.874155        -2.33652         1.20683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46931400     iterations=     9 aa      2.43004        0.941311         1.28753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16953312     iterations=    13 aa     0.522671E-02   -0.748288        -1.76768    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63032148     iterations=    19 aa    -0.224491         1.11726         1.82664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31840348     iterations=    10 aa      2.28076         1.25619         2.02229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54076763     iterations=    11 aa    -0.197330       -0.892457        0.960790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04834226     iterations=     9 aa     0.992483        -1.61125        -1.43335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09747301     iterations=    14 aa     -2.16320        -1.10226         1.57291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46931400     iterations=    15 aa      1.68923        -1.42392        0.269074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17720516     iterations=    11 aa      1.11315        -1.46319        -2.26292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01102392     iterations=     6 aa     -2.05438        0.270668        0.182924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08868521     iterations=    12 aa     -1.50257       -0.324109         1.35835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27399686     iterations=     8 aa    -0.602639         2.24208        -1.83345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05444023     iterations=     7 aa     0.752206        -1.30698         1.39262    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04834226     iterations=     6 aa      1.66401        0.140663E-01    0.695715E-01
guidesymopt> BEST orientation guidesym value     -20.63032148     for aa    -0.2244913424         1.117259865         1.826635683     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2761247     RMS=    0.7857913295E-02
guidesymcheck> mean and sd:         0.4368551498        0.3005378866 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4247314150        0.3100641694 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4262005947        1.7553497833       -3.7960788590
      32        1.6693930300        2.7009632867       -3.3691146430
guidesymcheck> suggest replacing atom       32 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11643 E=     -120.2802411803 steps=   67 RMS= 0.59042E-02                               t=      712.5
guidesymcheck> suggest replacing atom        3 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11644 E=     -118.9721981735 steps=   81 RMS= 0.78237E-02                               t=      712.6
guidesymcheck> new minimum improves the energy from     -120.2761247     to     -120.2802412    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11645 E=    -119.108195909399     steps=  112 RMS= 0.75494E-02 Markov E=    -120.280241180304     t=      712.6
guidesymopt> initial guidesym value for identity orientation=    -20.13816907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51388906    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51388906     iterations=    20 aa     -1.02515        0.638202        -2.53001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12323481     iterations=    14 aa    -0.173135       -0.383911E-01    -2.19140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13478600     iterations=    10 aa     0.291340E-01     2.64517       -0.717132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27669489     iterations=    14 aa     -1.33670        -1.34457        0.951179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27354624     iterations=    16 aa     -2.23778        0.423554        0.625561    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62714247     iterations=    15 aa     -2.01307       -0.873635       -0.407878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31769129     iterations=     8 aa     0.492824         1.34401        -1.22070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27354624     iterations=    31 aa      1.07402        0.316413         1.91145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27354624     iterations=    12 aa     -2.36006       -0.670895         1.07058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96428605     iterations=     8 aa     -1.60382         1.01560       -0.385927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51388906     iterations=    21 aa      1.27989        -2.93746        -1.37449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39780412     iterations=    13 aa     0.124174E-01    -1.03735         1.02716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05289746     iterations=     8 aa      1.61711        0.557493        0.563148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27354624     iterations=    11 aa     -2.34689       -0.848117E-01    0.850532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47944406     iterations=     8 aa     -1.16085       -0.641558         2.58948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27669489     iterations=    18 aa      1.14336       -0.952298        -1.33982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14589349     iterations=    10 aa     -1.24475         1.35676         1.28048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19488265     iterations=     8 aa     -1.47012         1.72642        -1.79242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27354624     iterations=    12 aa     0.683488       -0.643024        0.872991E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21719991     iterations=     7 aa     0.361095         1.13989        -2.27340    
guidesymopt> BEST orientation guidesym value     -20.62714247     for aa     -2.013065959       -0.8736354675       -0.4078780006     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2802412     RMS=    0.7549432170E-02
guidesymcheck> mean and sd:         0.4279943928        0.3188969110 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3946449310        1.3946449310       -3.7910821893
      30        1.7602558631        1.7602558631       -3.3724567130
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11646 E=     -120.2797027358 steps=   78 RMS= 0.65851E-02                               t=      712.7
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11647 E=     -118.9895352487 steps=   99 RMS= 0.76740E-02                               t=      712.8
guidesymcheck> mean and sd:         0.4371004650        0.3041625278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4193002292        2.3315628430       -3.6630634049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11648 E=    -119.276945145915     steps=   87 RMS= 0.72714E-02 Markov E=    -120.280241180304     t=      712.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11649 E=    -119.601110883157     steps=  125 RMS= 0.67163E-02 Markov E=    -120.280241180304     t=      712.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11650 E=    -118.311981606972     steps=  163 RMS= 0.78557E-02 Markov E=    -120.280241180304     t=      713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11651 E=    -119.450917660207     steps=   92 RMS= 0.75727E-02 Markov E=    -120.280241180304     t=      713.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11652 E=    -119.878946174478     steps=  148 RMS= 0.58717E-02 Markov E=    -120.280241180304     t=      713.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11653 E=    -119.768636068915     steps=   61 RMS= 0.72106E-02 Markov E=    -120.280241180304     t=      713.2
guidesymopt> initial guidesym value for identity orientation=    -20.20963321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66703759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87712889     iterations=    13 aa    -0.677893        0.908502         1.27223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58792661     iterations=    20 aa      1.90602        -1.19116        0.395968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20448699     iterations=    22 aa      1.47225        0.898012        0.871840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90423037     iterations=    14 aa     -1.13273        -1.28929       -0.215574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58792661     iterations=    12 aa      1.12365        -1.91633       -0.132269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19902417     iterations=     7 aa     -1.76878         1.69990        -1.59301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07409967     iterations=     9 aa     0.664258         1.43210       -0.584760    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66703759     iterations=    17 aa      1.07446       -0.235839        -1.75561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20448699     iterations=    23 aa     -1.48869        0.112752       -0.723446E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43098831     iterations=    13 aa    -0.903932         1.30186        -2.66753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08758605     iterations=    14 aa     0.168441        -1.09306        0.375142    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94581527     iterations=     7 aa     0.532017E-01    0.611241       -0.960977E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35796312     iterations=    13 aa      1.22119        -1.92218       -0.339743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20448699     iterations=    11 aa      1.07170         1.55072         1.46369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58792661     iterations=    17 aa    -0.351112E-01    0.979658        -1.13593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04527155     iterations=     7 aa    -0.616867        -2.47359         1.87069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25740250     iterations=    10 aa    -0.173333E-02   -0.119875         1.22581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58792661     iterations=    17 aa     0.266464E-01    0.992747        -1.25065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39627386     iterations=    10 aa     0.889080       -0.564333        0.401424    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66703759     iterations=    12 aa     0.881330        0.392300       -0.601163    
guidesymopt> BEST orientation guidesym value     -20.66703759     for aa     0.8813303103        0.3922998348       -0.6011631128     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7686361     RMS=    0.7210621179E-02
guidesymcheck> mean and sd:         0.4630982142        0.3201691279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4286966806        1.4286966806       -3.5995279989
guidesymcheck> mean and sd:         0.4648254167        0.3361415331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9669302122        3.2867597426       -3.4273507167
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11654 E=    -119.667953920898     steps=  152 RMS= 0.69352E-02 Markov E=    -119.768636068915     t=      713.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11655 E=    -119.164742732005     steps=   93 RMS= 0.78894E-02 Markov E=    -119.768636068915     t=      713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11656 E=    -119.897804716922     steps=   68 RMS= 0.73849E-02 Markov E=    -119.768636068915     t=      713.4
guidesymopt> initial guidesym value for identity orientation=    -20.10201333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66864363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06629013     iterations=     9 aa     -2.80573        0.623620        0.879821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50987575     iterations=    16 aa     0.438272        -1.01114         2.11671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00160977     iterations=    13 aa     -2.04542        -2.38685        0.373847    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66864363     iterations=    14 aa     -1.51234        -1.58273        0.765889E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66864363     iterations=     9 aa      1.18593        -2.30867         1.29347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15550537     iterations=    19 aa      1.13741       -0.437474       -0.210362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24634229     iterations=     8 aa    -0.779712        -1.88125        0.750988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44233620     iterations=     9 aa    -0.769297E-01    -1.17401        -1.52729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24244090     iterations=     7 aa     0.735842         1.81960         1.79306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14990164     iterations=     7 aa      1.69124         1.10799         1.63621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13915319     iterations=    12 aa     0.628562       -0.346302         1.14105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24634229     iterations=    14 aa     -1.90279         1.33049        -1.45973    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66864363     iterations=    12 aa    -0.963344         1.06638         2.78230    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66864363     iterations=    12 aa     -2.18512       -0.520648       -0.562779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06629013     iterations=     9 aa     0.829401       -0.157196         2.63439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24634229     iterations=     8 aa     -2.05501        0.639782        -1.13329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15550537     iterations=     9 aa     0.960194         1.10722         1.87976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15550537     iterations=    11 aa     -1.02463         1.81261        -1.04910    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66864363     iterations=     8 aa      1.56078        -2.19774         1.38177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50987575     iterations=    12 aa      1.61401         1.57471       -0.604302E-01
guidesymopt> BEST orientation guidesym value     -20.66864363     for aa     -1.790498272         2.203995476        -1.464191119     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8978047     RMS=    0.7384857515E-02
guidesymcheck> mean and sd:         0.4781221244        0.3598405867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9903152741        1.9903152741       -3.4562693403
guidesymcheck> mean and sd:         0.4584656827        0.3259355627 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11657 E=    -119.534793418340     steps=   86 RMS= 0.71866E-02 Markov E=    -119.897804716922     t=      713.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11658 E=    -119.309139916262     steps=  112 RMS= 0.70973E-02 Markov E=    -119.897804716922     t=      713.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11659 E=    -118.009283624591     steps=  141 RMS= 0.75167E-02 Markov E=    -119.897804716922     t=      713.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11660 E=    -119.186562653103     steps=  131 RMS= 0.62292E-02 Markov E=    -119.897804716922     t=      713.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11661 E=    -119.410632983182     steps=   85 RMS= 0.49475E-02 Markov E=    -119.897804716922     t=      713.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11662 E=    -120.314837176346     steps=   61 RMS= 0.68234E-02 Markov E=    -119.897804716922     t=      713.8
guidesymopt> initial guidesym value for identity orientation=    -20.04710716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57096178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54772264     iterations=    11 aa     0.867959        0.423436       -0.530019    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65516497     iterations=    11 aa    -0.524642        -2.28871       -0.940687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54772264     iterations=    36 aa     0.677221        0.671319        0.734754E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54772264     iterations=    12 aa     0.342732        0.926418        0.875238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26188283     iterations=    17 aa      2.69840       -0.191669        -1.67828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46359733     iterations=    14 aa     0.128826         2.55707       -0.461308    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65516497     iterations=    10 aa     0.938720E-01    -2.25387       -0.669155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65516497     iterations=    11 aa      2.36119         1.20073         1.37231    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65516497     iterations=    13 aa      1.45705        -1.61554        0.105867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41740478     iterations=    15 aa      1.05834       -0.725756        -1.11649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65516497     iterations=    14 aa      2.00664       -0.964458        0.542126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29099146     iterations=    11 aa    -0.639391        -2.03323        -1.73268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12707165     iterations=    12 aa     -1.89493         1.33641       -0.999405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17111091     iterations=     9 aa     -1.13179         1.23739         2.17408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52985910     iterations=    11 aa      2.12781        0.296445       -0.597374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26740361     iterations=     8 aa     0.697661         1.72423         2.32994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56814953     iterations=    11 aa    -0.395385         2.23826       -0.641761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27130162     iterations=    19 aa     -1.56720       -0.980469       -0.355217E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39120943     iterations=    13 aa    -0.715109       -0.902748         2.61753    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65516497     iterations=     9 aa    -0.336326        -2.29219       -0.862442    
guidesymopt> BEST orientation guidesym value     -20.65516497     for aa      1.457054108        -1.615535191        0.1058669524     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3148372     RMS=    0.6823411150E-02
guidesymcheck> mean and sd:         0.4828397082        0.3645118070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0596159882        2.0596159882       -3.7048296259
guidesymcheck> mean and sd:         0.4437766423        0.2693267351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4310899887        3.4907059769       -3.7048296259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11663 E=    -119.773404124984     steps=  115 RMS= 0.72937E-02 Markov E=    -120.314837176346     t=      713.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11664 E=    -119.959141251601     steps=   86 RMS= 0.60043E-02 Markov E=    -120.314837176346     t=      714.0
guidesymopt> initial guidesym value for identity orientation=    -20.06653658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59311364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43452965     iterations=    13 aa     -1.67010       -0.590190E-01    0.980200E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51557959     iterations=     9 aa     -1.01192       -0.349388       -0.504855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55793309     iterations=     9 aa    -0.878526        0.994313        -2.93320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56886470     iterations=     9 aa      2.17444        -1.66860        -1.10623    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87562550     iterations=    15 aa    -0.749740        0.604330        0.422703    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87562550     iterations=    19 aa     -2.15521        -1.74843        -1.43595    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87562550     iterations=     8 aa      1.57207        -1.52574        0.154986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50959738     iterations=     6 aa    -0.791224         1.31346        -1.61608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51557959     iterations=    10 aa     -1.15103        0.282915        -1.52731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58508850     iterations=    12 aa      1.24120        -2.17254         1.31584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10453583     iterations=    13 aa     -2.12223       -0.313415        -1.59919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25139175     iterations=     8 aa    -0.265263        -2.49071       -0.646857E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45574333     iterations=    10 aa     -1.16165        0.933559E-01    -1.64657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35946960     iterations=     7 aa     -1.32987         1.35915       -0.715166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51400635     iterations=    12 aa    -0.497407         2.26098       -0.646436    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87562550     iterations=    24 aa      1.24455        -1.79865       -0.655278E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16604962     iterations=    12 aa    -0.410767       -0.535024         2.92068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56886470     iterations=    12 aa    -0.772573       -0.232448       -0.719329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25139175     iterations=     6 aa    -0.693596E-01    0.636143        0.263521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29363700     iterations=    13 aa    -0.114050         1.80672        0.478143    
guidesymopt> BEST orientation guidesym value     -20.87562550     for aa      1.244547308        -1.798652482       -0.6552776098E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9591413     RMS=    0.6004284375E-02
guidesymcheck> mean and sd:         0.4520851065        0.3526900299 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.6021701080        1.6021701080       -3.5326128329
      12        1.6045377047        1.6045377047       -3.7698637185
guidesymcheck> suggest replacing atom       12 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11665 E=     -118.9326278197 steps=  160 RMS= 0.63893E-02                               t=      714.1
guidesymcheck> suggest replacing atom       35 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11666 E=     -119.1874304653 steps=  109 RMS= 0.60959E-02                               t=      714.2
guidesymcheck> mean and sd:         0.4415666527        0.3143598963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5511162835        3.1556539882       -3.5545444876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11667 E=    -118.603258758174     steps=  122 RMS= 0.70578E-02 Markov E=    -119.959141251601     t=      714.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11668 E=    -118.717411041032     steps=  154 RMS= 0.75311E-02 Markov E=    -119.959141251601     t=      714.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11669 E=    -119.080589447580     steps=  120 RMS= 0.78041E-02 Markov E=    -119.959141251601     t=      714.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11670 E=    -119.935038206523     steps=  117 RMS= 0.76534E-02 Markov E=    -119.959141251601     t=      714.5
guidesymopt> initial guidesym value for identity orientation=    -19.97044423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08317465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22825119     iterations=    16 aa     -1.48416        -1.12868        0.738678    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39785091     iterations=    11 aa      2.45471       -0.530034       -0.975655    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42599011     iterations=    11 aa    -0.738116        0.643767        0.359175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91210626     iterations=    10 aa     0.496881E-01     1.35352        0.256694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05230293     iterations=     9 aa      1.42831       -0.555098        0.488655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08317465     iterations=     9 aa     -2.91820         1.18268       -0.129216    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51455067     iterations=    10 aa     -2.34646        0.316818        -1.12154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35489264     iterations=    11 aa    -0.303941        0.977424        -1.01784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04446103     iterations=    12 aa     -1.51235        0.793951        -2.33036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85406541     iterations=     9 aa    -0.589211         2.02514        0.335235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42599011     iterations=    12 aa     -1.17253       -0.823620         2.70436    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91210626     iterations=    10 aa     -2.25200       -0.889428E-01    -1.75689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35989851     iterations=     9 aa     0.326508         1.28642        -2.03854    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51455067     iterations=     6 aa     -1.43388        -1.56684       -0.585408E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44155926     iterations=     7 aa     -2.32777       -0.907403E-01    0.911754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35989851     iterations=    10 aa      1.97443       -0.691526        0.400925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01687663     iterations=    23 aa     -2.82283        0.548310        0.793803    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51455067     iterations=    12 aa     -1.73056         2.43500        -1.61096    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51455067     iterations=    18 aa    -0.960739         1.05087         2.52638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39785091     iterations=    15 aa    -0.430793E-01     2.42058        0.790172    
guidesymopt> BEST orientation guidesym value     -20.51455067     for aa     -1.433883406        -1.566840424       -0.5854075479E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9350382     RMS=    0.7653411672E-02
guidesymcheck> mean and sd:         0.4860315883        0.3949837690 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.8388626383        1.8388626383       -3.6886820128
      30        2.1748482717        2.1748482717       -3.3352102872
guidesymcheck> suggest replacing atom       30 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11671 E=     -119.9353363892 steps=   29 RMS= 0.63452E-02                               t=      714.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11672 E=     -118.9325640298 steps=  109 RMS= 0.74544E-02                               t=      714.6
guidesymcheck> mean and sd:         0.4572833628        0.3135726626 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11673 E=    -118.281416309699     steps=  124 RMS= 0.78264E-02 Markov E=    -119.935038206523     t=      714.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11674 E=    -119.794367460577     steps=   70 RMS= 0.72354E-02 Markov E=    -119.935038206523     t=      714.7
guidesymopt> initial guidesym value for identity orientation=    -20.19092304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75732222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75732222     iterations=    13 aa    -0.903706        0.655327E-01    -1.59005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20874080     iterations=    10 aa     0.819894         1.79331         2.26792    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75732222     iterations=    21 aa    -0.926819        0.525900        -2.39981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54761074     iterations=     7 aa     0.125464         1.04469        -1.47609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54514455     iterations=     7 aa     -2.07389        0.145661        0.949903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44783727     iterations=    18 aa      1.74870       -0.641263        -2.51309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50908843     iterations=     7 aa     -1.19222         1.89232         2.14678    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17022214     iterations=     8 aa     -1.18618        -2.21812         1.37725    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75732222     iterations=    13 aa    -0.668380E-01   -0.874639         1.35705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29814004     iterations=    12 aa     0.853043       -0.894577        -1.95640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35531757     iterations=    17 aa    -0.679541       -0.549987        -2.54951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35943407     iterations=    11 aa     0.939711         3.10266        0.176539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09145521     iterations=    13 aa      1.71491        0.117668E-01     1.89020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47435480     iterations=    10 aa     0.356506         1.29476        -2.08568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30059872     iterations=     8 aa     0.594464        0.141427        -1.03731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58708721     iterations=    12 aa     0.989995         2.24252        -1.36673    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75732222     iterations=     6 aa    -0.501776       -0.634080        0.241317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50908843     iterations=    16 aa      1.65207        0.185232       -0.737853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54761074     iterations=    18 aa     -1.13607       -0.315628         2.10091    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75732222     iterations=    13 aa      2.37477        0.423362       -0.578764    
guidesymopt> BEST orientation guidesym value     -20.75732222     for aa    -0.9268190200        0.5258995261        -2.399811265     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7943675     RMS=    0.7235393669E-02
guidesymcheck> mean and sd:         0.4483359438        0.2965708720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6177635578        1.6177635578       -3.5312974591
guidesymcheck> mean and sd:         0.4858979002        0.3543578744 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.6479751316        2.0247080682       -3.6949761484
      15        1.6925880634        3.3103516211       -3.5312974591
guidesymcheck> suggest replacing atom       15 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11675 E=     -120.3449113384 steps=  131 RMS= 0.58523E-02                               t=      714.8
guidesymcheck> suggest replacing atom       52 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11676 E=     -119.7788037511 steps=   56 RMS= 0.60640E-02                               t=      714.8
guidesymcheck> new minimum improves the energy from     -119.7943675     to     -120.3449113    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11677 E=    -118.778199033958     steps=   80 RMS= 0.64375E-02 Markov E=    -120.344911338398     t=      714.9
guidesymopt> initial guidesym value for identity orientation=    -20.16394691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62983642    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68513496     iterations=    15 aa     0.991341         1.11864         2.64358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92102977     iterations=     8 aa    -0.361488       -0.893849         2.27959    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07978864     iterations=    10 aa     0.879416E-01    0.258928        -2.04394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51842216     iterations=    12 aa    -0.943766       -0.296048         2.09250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56420634     iterations=    13 aa      1.06452        -1.90163       -0.194318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56420634     iterations=    12 aa    -0.906502        0.423441        0.832484    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68513496     iterations=     9 aa    -0.397487         2.20176       -0.839418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56420634     iterations=     9 aa     -1.09494        -1.12223         2.95905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03047376     iterations=     7 aa      1.87259        -1.05758        -2.37056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62983642     iterations=     8 aa    -0.325734         1.15106         2.12915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56420634     iterations=    12 aa      1.07830        0.943048        -2.72021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03047376     iterations=     8 aa    -0.616356         1.51574         1.36844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31350358     iterations=    14 aa     -1.03864        -1.36453        0.486567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18164717     iterations=     8 aa    -0.864610        -1.14340        -1.26940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62983642     iterations=    13 aa    -0.208066         1.13539         1.96417    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68513496     iterations=     7 aa     0.728507E-01    -1.14668        -1.51915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56420634     iterations=    10 aa     0.267459         1.07743        -1.68336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28756692     iterations=    12 aa    -0.525397       -0.524917         2.77478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51842216     iterations=    11 aa     0.781737E-01    0.899194        -1.58420    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68513496     iterations=    23 aa     -1.64553         1.32710       -0.163153E-01
guidesymopt> BEST orientation guidesym value     -20.68513496     for aa    -0.3974870357         2.201761640       -0.8394181815     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3449113     RMS=    0.6437477308E-02
guidesymcheck> mean and sd:         0.4713415165        0.3564428175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6921097478        1.6921097478       -3.1810007531
guidesymcheck> mean and sd:         0.4980646269        0.4279881697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4929236329        4.1850333808       -3.1810007531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11678 E=    -120.283493834647     steps=  143 RMS= 0.70422E-02 Markov E=    -120.344911338398     t=      715.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11679 E=    -120.337965927094     steps=   65 RMS= 0.65311E-02 Markov E=    -120.344911338398     t=      715.0
guidesymopt> initial guidesym value for identity orientation=    -20.25154111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66761396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21230083     iterations=    17 aa      2.11636       -0.737815       -0.430054E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22863943     iterations=    11 aa     -1.50697        0.775377       -0.332131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17532218     iterations=     5 aa     -1.76416        0.586763         1.60113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26729975     iterations=     7 aa    -0.210477         1.90960        0.308696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34349462     iterations=     7 aa     0.476451        -2.00101         1.70755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34349462     iterations=    11 aa     0.637762E-01    -1.93644         1.45625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49783375     iterations=    18 aa     -1.00679        0.796111        -2.33306    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66761396     iterations=    11 aa     -1.05311        -1.96675        0.451596    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80937515     iterations=    11 aa    -0.595560         2.12488       -0.755952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78383469     iterations=     8 aa     -2.38923         1.61409         1.32501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67346327     iterations=    12 aa     -1.10450       -0.972886         2.83701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66761396     iterations=    10 aa     0.490933        0.834131        0.674224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67346327     iterations=    16 aa     -1.04125        0.124484         1.39372    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80937515     iterations=    10 aa    -0.989715        -1.22686        -2.77625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16455135     iterations=    18 aa     0.582876        0.644874        -1.29338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66761396     iterations=    11 aa    -0.599970         1.14941         2.48131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58699834     iterations=    13 aa     0.910100        -2.21739         1.17494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22642152     iterations=    17 aa    -0.258863        0.452476       -0.772572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30251849     iterations=    12 aa     -1.23187         1.82238        -1.52072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22863943     iterations=    13 aa    -0.702268         1.75651        -1.36057    
guidesymopt> BEST orientation guidesym value     -20.80937515     for aa    -0.9897150337        -1.226859669        -2.776248977     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3379659     RMS=    0.6531076978E-02
guidesymcheck> mean and sd:         0.4730016568        0.4005369591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6999254572        1.6999254572       -3.5949724607
      15        2.0064235492        2.0064235492       -3.1889944468
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11680 E=     -119.3763034034 steps=   67 RMS= 0.76784E-02                               t=      715.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11681 E=     -118.6770770290 steps=   71 RMS= 0.74527E-02                               t=      715.2
guidesymcheck> mean and sd:         0.4727073380        0.3718861079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7419136637        3.7483372129       -2.8053986451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11682 E=    -119.245958502652     steps=  137 RMS= 0.73289E-02 Markov E=    -120.337965927094     t=      715.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11683 E=    -119.500121820728     steps=   62 RMS= 0.76754E-02 Markov E=    -120.337965927094     t=      715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11684 E=    -120.340258747958     steps=   70 RMS= 0.76823E-02 Markov E=    -120.337965927094     t=      715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11685 E=    -120.338831024533     steps=   62 RMS= 0.59613E-02 Markov E=    -120.340258747958     t=      715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11686 E=    -119.877938016221     steps=   91 RMS= 0.70079E-02 Markov E=    -120.338831024533     t=      715.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11687 E=    -119.651166993413     steps=  101 RMS= 0.65769E-02 Markov E=    -120.338831024533     t=      715.5
guidesymopt> initial guidesym value for identity orientation=    -20.02883926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36466931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58868942     iterations=    12 aa     0.373545       -0.920569       -0.838924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02240655     iterations=     8 aa      1.28491         2.36389        0.543384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42467297     iterations=    15 aa     -1.13319        -1.91156        0.141377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16931028     iterations=    11 aa    -0.785385       -0.649921        0.106913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97887510     iterations=    10 aa      1.72629       -0.723842         1.71628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21339484     iterations=    12 aa    -0.611821        -1.04056        0.505304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24127887     iterations=    13 aa     0.295262        0.562611        -1.79636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91779211     iterations=     9 aa    -0.994101       -0.134419        0.803042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43295406     iterations=    22 aa    -0.894654         1.48806        -1.57163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06486557     iterations=     9 aa    -0.323758         2.23885        0.549212E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42467297     iterations=    14 aa     0.927671        0.302596        -1.09497    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58868942     iterations=    15 aa     0.451336       -0.871809       -0.669848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00122726     iterations=    15 aa    -0.279760       -0.335957       -0.932134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46035220     iterations=    11 aa    -0.238913        -2.36950        -1.02382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91779211     iterations=    14 aa    -0.740549        -1.00639         2.23252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11062469     iterations=     9 aa      2.00106        -1.63200         1.77935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04607075     iterations=    20 aa     0.644211E-01    0.647196        -1.98812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04675743     iterations=     7 aa    -0.366047         1.27309       -0.551096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14198885     iterations=    14 aa     -1.38931        -1.56709       -0.528142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14198885     iterations=    14 aa     -1.36255        0.649155         2.46242    
guidesymopt> BEST orientation guidesym value     -20.58868942     for aa     0.4513360681       -0.8718089029       -0.6698476289     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6511670     RMS=    0.6576859781E-02
guidesymcheck> mean and sd:         0.5074707923        0.4524107744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.7418970656        2.7418970656       -3.2438654910
guidesymcheck> mean and sd:         0.4845612708        0.4498672968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        3.0558604654        5.7977575309       -3.2438654910
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11688 E=    -119.392715702733     steps=   73 RMS= 0.76207E-02 Markov E=    -119.651166993413     t=      715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11689 E=    -119.414675769147     steps=  108 RMS= 0.64077E-02 Markov E=    -119.651166993413     t=      715.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11690 E=    -118.387576159053     steps=  139 RMS= 0.79404E-02 Markov E=    -119.651166993413     t=      715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11691 E=    -118.504179882877     steps=  107 RMS= 0.74252E-02 Markov E=    -119.651166993413     t=      715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11692 E=    -118.820466351565     steps=  103 RMS= 0.60391E-02 Markov E=    -119.651166993413     t=      715.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11693 E=    -119.247437670487     steps=  101 RMS= 0.72252E-02 Markov E=    -119.651166993413     t=      715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11694 E=    -119.268630719574     steps=   83 RMS= 0.74298E-02 Markov E=    -119.651166993413     t=      715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11695 E=    -120.285277590015     steps=  184 RMS= 0.59232E-02 Markov E=    -119.651166993413     t=      716.0
guidesymopt> initial guidesym value for identity orientation=    -19.88643245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93528210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15049787     iterations=    13 aa     -1.99791         1.17040         1.04530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96137633     iterations=    20 aa    -0.229076        0.121800         1.93420    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22379230     iterations=     9 aa    -0.776580E-01     1.12216         2.10490    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09546850     iterations=    12 aa     0.426588        -2.52050       -0.279703    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09546850     iterations=    11 aa    -0.676949        0.128278         1.66148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00211947     iterations=     6 aa      1.26286        -1.14493         1.35321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98347453     iterations=     8 aa      1.57917        -2.41060       -0.694123    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33431768     iterations=    13 aa    -0.990912         2.27240         1.08121    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35260299     iterations=    20 aa      1.21820        -2.66123        -1.62015    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48413860     iterations=    21 aa     -2.06898         1.89500        -1.21994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87187979     iterations=    12 aa    -0.912569       -0.284509         1.02630    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00360360     iterations=     9 aa      1.10612       -0.549536         1.24369    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48413860     iterations=    23 aa     -2.32999       -0.473372       -0.521877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11212149     iterations=    13 aa    -0.400824       -0.587928        -2.33975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93668064     iterations=     6 aa     0.195671       -0.488466         2.44242    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34093582     iterations=    13 aa     0.827848       -0.768813       -0.692558E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51597335     iterations=    12 aa    -0.788884        -2.34548        -1.13628    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51597335     iterations=    14 aa     -1.07954       -0.127211         1.66897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48560997     iterations=     9 aa      2.41011         1.44591        -1.36382    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51597335     iterations=    12 aa      1.68124        -1.40689        0.111076    
guidesymopt> BEST orientation guidesym value     -20.51597335     for aa    -0.7888835929        -2.345479860        -1.136279334     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.2852776     RMS=    0.5923175839E-02
guidesymcheck> mean and sd:         0.4756217825        0.3508383813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.5809030844        1.5809030844       -3.4793703685
      35        2.0773027930        2.0773027930       -3.5824118571
guidesymcheck> suggest replacing atom       35 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11696 E=     -118.7762343036 steps=   84 RMS= 0.60729E-02                               t=      716.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11697 E=     -120.0592081547 steps=  122 RMS= 0.72330E-02                               t=      716.2
guidesymcheck> mean and sd:         0.4733544790        0.3556489897 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.6605064060        2.1172774233       -3.6435523312
       4        2.0030794769        2.5642739667       -3.9902501938
guidesymcheck> suggest replacing atom        4 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11698 E=     -118.3000421250 steps=   51 RMS= 0.69640E-02                               t=      716.2
guidesymcheck> suggest replacing atom       21 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11699 E=     -119.5599630830 steps=   81 RMS= 0.72415E-02                               t=      716.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11700 E=    -119.529877173729     steps=   82 RMS= 0.66052E-02 Markov E=    -120.285277590015     t=      716.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11701 E=    -119.037507819861     steps=  132 RMS= 0.67364E-02 Markov E=    -120.285277590015     t=      716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11702 E=    -119.897060850700     steps=   83 RMS= 0.72046E-02 Markov E=    -120.285277590015     t=      716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11703 E=    -120.268416342363     steps=   82 RMS= 0.70654E-02 Markov E=    -120.285277590015     t=      716.5
guidesymopt> initial guidesym value for identity orientation=    -20.02302676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32123721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81214784     iterations=    12 aa      2.37423        0.582322         1.08251    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81214784     iterations=    17 aa     0.370714         1.09307        -2.00138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39107677     iterations=    12 aa     0.246273       -0.524737       -0.294994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40654660     iterations=    25 aa     -2.32538       -0.685002        0.735277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68915469     iterations=     8 aa      2.49649       -0.563296        -1.12298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59322909     iterations=     6 aa    -0.326060         1.01262         1.71494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19237430     iterations=     7 aa      2.39080        -1.19208        0.937406E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04291853     iterations=     9 aa    -0.390041        -1.73492        0.472032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68915469     iterations=    13 aa     -1.10151         2.26593         1.06675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17359624     iterations=     9 aa      1.16172        -2.72979       -0.792584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35700559     iterations=     7 aa     -2.66168       -0.168621         1.50389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31569458     iterations=    18 aa    -0.284773        -1.30681        -1.95238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68915469     iterations=    14 aa      2.38262        -1.37725        -1.30952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29537457     iterations=     8 aa     -1.03705        -1.38078         1.34219    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81214784     iterations=    12 aa     0.522378        -2.19700       -0.595830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68915469     iterations=     9 aa      1.57850         1.60793       -0.153873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29537457     iterations=     7 aa    -0.618329E-02     2.18776         2.14946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20313717     iterations=    16 aa     0.458078E-01     2.28613        0.265062E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43131902     iterations=    10 aa     0.461979         2.20874        0.842854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53846673     iterations=    10 aa     0.915166        -2.42223         1.28085    
guidesymopt> BEST orientation guidesym value     -20.81214784     for aa      2.374226352        0.5823216106         1.082514105     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2684163     RMS=    0.7065447634E-02
guidesymcheck> mean and sd:         0.4531747754        0.3388470780 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6590103268        1.6590103268       -3.5519348834
guidesymcheck> mean and sd:         0.4779579078        0.3677858951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8334336921        2.0409151420       -2.6752298946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11704 E=    -120.210938512399     steps=   68 RMS= 0.76489E-02 Markov E=    -120.268416342363     t=      716.5
guidesymopt> initial guidesym value for identity orientation=    -20.09805083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03430368    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37460342     iterations=     9 aa     0.557542        -2.14391        0.250904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57598570     iterations=    15 aa     0.349174        0.917345        0.901034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46292214     iterations=     9 aa      1.47295        0.863090         2.51553    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68004656     iterations=    10 aa      1.29912       -0.445412        -2.68402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68004656     iterations=    13 aa    -0.253526        0.977838         1.20578    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03430368     iterations=    10 aa      2.35543        0.764250         1.13457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56514950     iterations=    20 aa      1.60777        -2.25368         1.22268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56514950     iterations=    16 aa     0.928769       -0.303470E-01    -1.48563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15444032     iterations=     9 aa     0.450470       -0.232478         2.13749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23362551     iterations=    16 aa     0.135386E-01    0.181758        0.273744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03430368     iterations=    11 aa     0.489206        -2.21147       -0.625149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46253303     iterations=    13 aa     0.191008       -0.838743       -0.744776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53009653     iterations=    16 aa     -2.02828        0.893673        0.218272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29979941     iterations=    10 aa     0.661065         2.20676       -0.252809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48851690     iterations=    15 aa      1.21633        -1.16767        -1.32092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68004656     iterations=     7 aa     0.815475        0.565355        -1.03800    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60275455     iterations=    30 aa    -0.893434         1.54290        -3.51493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32078934     iterations=    13 aa      2.05393        0.883271         2.10130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48851690     iterations=     9 aa     -1.60892        0.250337       -0.362934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60955856     iterations=     8 aa     0.271934        0.978322        0.802717    
guidesymopt> BEST orientation guidesym value     -21.03430368     for aa      2.355426126        0.7642498700         1.134567446     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2109385     RMS=    0.7648937900E-02
guidesymcheck> mean and sd:         0.4346741935        0.3578000165 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4245223650        0.3298222455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11705 E=    -119.009168095660     steps=   71 RMS= 0.60915E-02 Markov E=    -120.210938512399     t=      716.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11706 E=    -119.595806800139     steps=   68 RMS= 0.75539E-02 Markov E=    -120.210938512399     t=      716.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11707 E=    -120.097150103857     steps=   72 RMS= 0.69441E-02 Markov E=    -120.210938512399     t=      716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11708 E=    -119.828797517832     steps=  112 RMS= 0.56070E-02 Markov E=    -120.210938512399     t=      716.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11709 E=    -119.744388037741     steps=  126 RMS= 0.62116E-02 Markov E=    -120.210938512399     t=      716.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11710 E=    -119.723193672255     steps=   89 RMS= 0.74515E-02 Markov E=    -120.210938512399     t=      716.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11711 E=    -119.174796579398     steps=   80 RMS= 0.59996E-02 Markov E=    -120.210938512399     t=      716.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11712 E=    -119.729491185109     steps=   91 RMS= 0.53848E-02 Markov E=    -120.210938512399     t=      717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11713 E=    -119.026990740371     steps=  103 RMS= 0.60277E-02 Markov E=    -120.210938512399     t=      717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11714 E=    -119.667840330656     steps=  117 RMS= 0.66011E-02 Markov E=    -120.210938512399     t=      717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11715 E=    -120.210711653137     steps=   51 RMS= 0.65159E-02 Markov E=    -120.210938512399     t=      717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11716 E=    -120.407515208230     steps=  164 RMS= 0.60170E-02 Markov E=    -120.210711653137     t=      717.2
guidesymopt> initial guidesym value for identity orientation=    -20.17004965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17700077    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49239650     iterations=     7 aa     0.606884        -2.48904       -0.913849    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32657284     iterations=    18 aa     -2.14500        0.182013        -2.54784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19488961     iterations=     8 aa     -1.21153        0.741257        0.329529E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02112392     iterations=     7 aa     -1.68275        -1.33036         2.00926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02404318     iterations=    13 aa      2.07432        -1.36965        0.855070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09055118     iterations=     5 aa     0.781672        -2.10783        -1.12697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36977287     iterations=    12 aa      1.05830        0.148021         1.67567    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72341328     iterations=    16 aa      1.20776       -0.265347        -2.03631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06921856     iterations=     9 aa      1.66819       -0.570890        0.266589E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16214725     iterations=     7 aa      2.52027         1.01077       -0.858376E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47730773     iterations=    11 aa     -1.76175        -1.33968        0.501082E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29677899     iterations=    10 aa    -0.106913         1.45924       -0.666782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19488961     iterations=    13 aa      1.35353        -1.06703       -0.145802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49239650     iterations=    14 aa     0.339592         1.14654        -2.82544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02112392     iterations=     9 aa     -1.49584        0.691604        0.492755    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72341328     iterations=     9 aa     0.139201         1.04018        0.947547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10876677     iterations=    10 aa     0.291515       -0.286254         1.17892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06921856     iterations=     8 aa     -1.24759        0.590421       -0.157112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32657284     iterations=    23 aa     -2.16618        0.232604        -2.57055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49239650     iterations=    10 aa      1.15072        -2.18079       -0.716379    
guidesymopt> BEST orientation guidesym value     -20.72341328     for aa      1.207756119       -0.2653474200        -2.036310333     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4075152     RMS=    0.6016983107E-02
guidesymcheck> mean and sd:         0.4625447816        0.3982045831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.5035584055        2.5035584055       -2.4912323303
guidesymcheck> mean and sd:         0.4987450164        0.4835847166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        3.1341756444        5.6377340500       -2.4912323303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11717 E=    -120.202792942125     steps=   77 RMS= 0.47809E-02 Markov E=    -120.407515208230     t=      717.3
guidesymopt> initial guidesym value for identity orientation=    -20.10891311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68283510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11623972     iterations=     8 aa    -0.376783       -0.900493E-01   -0.642508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14383126     iterations=    13 aa    -0.317965        0.131201         1.31083    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68283510     iterations=    11 aa      1.41582        -2.08514         1.25419    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13060432     iterations=    13 aa      1.99786         2.37762        0.213385E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63095810     iterations=    11 aa      2.43375        0.711993         1.08609    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68789323     iterations=    20 aa     0.745895         2.13937        0.290227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29862774     iterations=    12 aa     -1.67115        -1.44634        -1.80500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30961058     iterations=    11 aa      1.03457         1.46896         1.28066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11623972     iterations=     8 aa    -0.398738       -0.118325E-01    -1.04702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14383126     iterations=     8 aa    -0.324689        0.121416         1.37714    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68789323     iterations=    13 aa     0.349682       -0.971973         1.75930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29862774     iterations=    12 aa     -2.07487        -1.17155        -1.99583    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95728592     iterations=     7 aa     0.184077         1.83994        -1.34672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51221215     iterations=    14 aa     0.401576       -0.810904       -0.468396    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68789323     iterations=    13 aa      2.46315       -0.988370E-02   -0.970544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51221215     iterations=     8 aa     0.776260       -0.474337        0.579480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05341459     iterations=    15 aa      2.03257        0.774907        0.759687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98464569     iterations=     9 aa    -0.937678E-01    0.434925        0.928814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09331137     iterations=    14 aa     -1.83441       -0.357960E-01    0.307695E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09151063     iterations=     8 aa    -0.307576       -0.867304       -0.503129    
guidesymopt> BEST orientation guidesym value     -20.68789323     for aa     0.3496815713       -0.9719729617         1.759299538     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2027929     RMS=    0.4780851026E-02
guidesymcheck> mean and sd:         0.4525572235        0.3916060124 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1928743603        2.1928743603       -2.4643225139
guidesymcheck> mean and sd:         0.4404159316        0.3584357517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8930836808        2.3042775338       -3.2195856298
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11718 E=    -120.191949976387     steps=   65 RMS= 0.79598E-02 Markov E=    -120.202792942125     t=      717.4
guidesymopt> initial guidesym value for identity orientation=    -20.12892049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61666799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15292726     iterations=    10 aa    -0.389068        -1.39625       -0.546109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61666799     iterations=     9 aa      2.60993        -1.30081         1.53546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24427176     iterations=     9 aa     -1.37746        -1.54438        -1.67489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93560580     iterations=    15 aa     0.502105       -0.818104E-02     2.66316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46120039     iterations=     7 aa    -0.167703E-01   -0.978377        -1.34575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24427176     iterations=    13 aa      1.10959         1.34139        -1.84066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11375101     iterations=     7 aa      2.05154        -2.20992       -0.583912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02957209     iterations=     7 aa     -1.83693       -0.231450        0.580869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01560866     iterations=     8 aa     0.769743        0.543811        0.558644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14269709     iterations=    21 aa      2.11505        0.322607        -1.39540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15292726     iterations=    20 aa     0.899871E-01    -1.42399        0.445845E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28958540     iterations=    13 aa      1.38010        -2.52423        0.697877    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61666799     iterations=    15 aa     -1.53522        -1.52927       -0.185140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10801832     iterations=    11 aa     -2.92393       -0.213003         1.42507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40634462     iterations=     7 aa    -0.610264        -2.74474        -1.17395    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73310796     iterations=    14 aa     -2.61928         1.33926         1.39781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02957209     iterations=    11 aa     -1.83626       -0.255941        0.599126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40963579     iterations=    13 aa      1.69366         1.29579        0.618192E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15292726     iterations=     9 aa      1.28401         1.36116        -1.18038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40963579     iterations=    14 aa      2.25392       -0.497222       -0.970057    
guidesymopt> BEST orientation guidesym value     -20.73310796     for aa     -2.619283224         1.339264547         1.397813361     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1919500     RMS=    0.7959755141E-02
guidesymcheck> mean and sd:         0.4321412262        0.3482213959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8083490585        1.8083490585       -3.2442934692
guidesymcheck> mean and sd:         0.4473709806        0.3904628709 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.2271163046        3.4668657140       -2.5063172387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11719 E=    -119.530889339468     steps=  197 RMS= 0.77950E-02 Markov E=    -120.191949976387     t=      717.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11720 E=    -120.350120131851     steps=  106 RMS= 0.77314E-02 Markov E=    -120.191949976387     t=      717.6
guidesymopt> initial guidesym value for identity orientation=    -19.92982603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06862607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92541812     iterations=    15 aa     -1.40680         1.51016       -0.682914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00817777     iterations=     9 aa    -0.115651       -0.726305         1.63536    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69567651     iterations=    11 aa      1.73942        -1.00810        -2.30166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81407794     iterations=     8 aa     0.474953E-01     1.66050       -0.928312E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40057550     iterations=    11 aa     -2.29930        0.775129        -1.18768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29955726     iterations=    11 aa      2.72188        -1.10645         1.48495    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59819258     iterations=    11 aa      2.26294       -0.661052        0.549165    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59819258     iterations=    21 aa     0.842070        0.907458        -2.73215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08816931     iterations=    12 aa     0.787081       -0.592095        -2.83222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95590289     iterations=     7 aa     -1.46760        0.162661        -1.57851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08816931     iterations=    14 aa     -2.43951         1.51229       -0.981653    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59819258     iterations=     9 aa    -0.414711        0.749216       -0.449235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10501872     iterations=     8 aa      1.09528         1.18809         1.20070    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22705193     iterations=    10 aa     0.402570         2.24085        0.923780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40057550     iterations=    11 aa      1.13887       -0.182090        -1.68798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08816931     iterations=     9 aa     -2.01352        -1.45466       -0.191775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06950580     iterations=     9 aa     0.114369        0.975430         1.78336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90856357     iterations=    12 aa      1.36241        0.307425        -2.92703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03172556     iterations=    10 aa     0.533671       -0.948218       -0.861752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99672046     iterations=    11 aa     0.942164        -1.12976         1.86474    
guidesymopt> BEST orientation guidesym value     -20.59819258     for aa     0.8420703387        0.9074577803        -2.732153846     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3501201     RMS=    0.7731444231E-02
guidesymcheck> mean and sd:         0.4744124900        0.4295172436 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        2.0843433403        2.0843433403       -3.1354398064
      15        2.1242904479        2.1242904479       -3.0781155385
guidesymcheck> suggest replacing atom       15 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11721 E=     -119.2278368070 steps=   70 RMS= 0.70549E-02                               t=      717.7
guidesymcheck> suggest replacing atom       18 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11722 E=     -119.5558759672 steps=   88 RMS= 0.67071E-02                               t=      717.7
guidesymcheck> mean and sd:         0.4698445398        0.4038470491 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.1386791495        2.3656713169       -3.1392444760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11723 E=    -119.874267435048     steps=   81 RMS= 0.67109E-02 Markov E=    -120.350120131851     t=      717.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11724 E=    -119.715973936770     steps=   97 RMS= 0.66970E-02 Markov E=    -120.350120131851     t=      717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11725 E=    -120.364096233302     steps=   89 RMS= 0.51084E-02 Markov E=    -120.350120131851     t=      717.9
guidesymopt> initial guidesym value for identity orientation=    -20.19001460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68275576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19004343     iterations=    16 aa     0.312084        -2.08626        -2.01663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56845023     iterations=    10 aa    -0.895054         1.28254        -2.76197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56845023     iterations=    15 aa      1.89115        -1.75368        -1.43247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01960255     iterations=    10 aa      2.31789        -1.89864        0.599685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84811833     iterations=     9 aa     0.635671E-01    -1.79352        0.907410    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91506548     iterations=    12 aa      2.27883        0.619475       -0.732200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57810272     iterations=    10 aa     -2.36605        0.291168        0.732190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68275576     iterations=    12 aa      2.00962        -1.94462         1.50185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03112085     iterations=     7 aa     0.481202        -1.61380       -0.196927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01378155     iterations=     9 aa     0.840324E-01    -1.72860        0.229451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57810272     iterations=     9 aa      1.22967         2.30280        -1.14389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07553632     iterations=     7 aa     0.723150        -2.12182        0.555547E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25370187     iterations=     6 aa    -0.603261E-01     3.08542        0.142049E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19004343     iterations=     8 aa      1.05178        -1.46972        -1.41074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00351834     iterations=     8 aa     -1.85916       -0.497886        -1.38901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57810272     iterations=     9 aa     -2.23834        0.668014        0.570563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01960255     iterations=    14 aa     0.301333        0.281561       -0.687672    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91506548     iterations=    12 aa    -0.400503       -0.799938        0.252977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89556052     iterations=     9 aa     0.756778        0.947264        -2.76036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89556052     iterations=    28 aa     -2.33772        -1.87173        -1.29703    
guidesymopt> BEST orientation guidesym value     -20.91506548     for aa      2.278826996        0.6194749597       -0.7321997124     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3640962     RMS=    0.5108407797E-02
guidesymcheck> mean and sd:         0.4277139594        0.3435358902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3979288372        0.3007913088 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11726 E=    -119.905582115240     steps=  172 RMS= 0.76501E-02 Markov E=    -120.364096233302     t=      718.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11727 E=    -120.284149122213     steps=  101 RMS= 0.64549E-02 Markov E=    -120.364096233302     t=      718.0
guidesymopt> initial guidesym value for identity orientation=    -20.32444307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05722437    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05722437     iterations=     8 aa      1.03137       -0.783002         2.74372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68416236     iterations=    21 aa    -0.227439        -2.45495       -0.790767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03467901     iterations=     8 aa    -0.412604        -1.53877       -0.659755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26185461     iterations=    13 aa    -0.204706       -0.894622       -0.364909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34355131     iterations=     7 aa     0.247692       -0.732258E-01     2.88028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18106380     iterations=    12 aa      1.27461       -0.128986E-01    -1.21575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72862677     iterations=    18 aa     0.900167       -0.104749         1.35882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45946781     iterations=    13 aa     -1.46478        -2.43477       -0.703885E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72862677     iterations=     8 aa     -1.94930         1.26565        0.268961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09206797     iterations=    14 aa      2.33714        0.143563E-01     2.34675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26185461     iterations=     8 aa     -2.81956        0.798608E-01     1.38383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42406646     iterations=     8 aa     0.430202        -2.19277        0.853759    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05722437     iterations=    17 aa     0.100423       -0.946099         1.29417    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05722437     iterations=    14 aa     -1.09832        0.300264        -2.29187    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09206797     iterations=    16 aa      1.10187         1.24770       -0.942268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68416236     iterations=    21 aa      1.56519        -1.70794        0.116795E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68416236     iterations=    16 aa     0.366848        0.938809        -2.05573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68416236     iterations=    18 aa      2.27065       -0.711053        0.532659    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05722437     iterations=    12 aa     0.644473         2.18846        0.321178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39658443     iterations=    11 aa     -2.27162       -0.401607       -0.555295    
guidesymopt> BEST orientation guidesym value     -21.05722437     for aa    -0.3476557439       -0.8142897660        0.3481695947     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2841491     RMS=    0.6454945356E-02
guidesymcheck> mean and sd:         0.4138803760        0.3391196024 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4124736666        0.3465757917 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6730840603        2.7910036747       -3.3463458312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11728 E=    -119.862441739090     steps=   69 RMS= 0.55107E-02 Markov E=    -120.284149122213     t=      718.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11729 E=    -120.696017755533     steps=   64 RMS= 0.73377E-02 Markov E=    -120.284149122213     t=      718.2
guidesymopt> initial guidesym value for identity orientation=    -20.24540092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59200671    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78438553     iterations=    20 aa     -1.46982        -2.15761        -1.27163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38673858     iterations=    11 aa     0.215729        -1.26507         1.98915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38756821     iterations=     7 aa     0.144615        0.148291E-01    -2.21903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27706076     iterations=    23 aa    -0.765751         1.25089        0.197188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10014380     iterations=     6 aa      1.21374        0.770880         2.10409    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10014380     iterations=     7 aa     -1.98811        0.468223        0.532761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25053001     iterations=    12 aa      1.29192       -0.460955       -0.686676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38620103     iterations=    11 aa     0.789689       -0.345498        0.734559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04447019     iterations=    13 aa      2.56612        -1.39506       -0.542281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19305721     iterations=    12 aa    -0.588854E-01   -0.322443       -0.660543    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78438553     iterations=    16 aa    -0.382288        0.867080       -0.539109    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78438553     iterations=    13 aa     -1.94759        -1.93483        -1.38207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93853277     iterations=     5 aa     -2.03890       -0.510263        0.738241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14818515     iterations=    14 aa     -1.73288         1.69747        0.812767    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78438553     iterations=    12 aa     0.609210         1.03562        -2.24953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02909300     iterations=     9 aa      2.41108        -1.07058       -0.711895    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78438553     iterations=    17 aa    -0.489093        0.801289       -0.293601    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78438553     iterations=    18 aa      1.72562        -1.38765        0.207784    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78438553     iterations=     8 aa    -0.259203E-01     1.00608        -1.25472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12312343     iterations=    16 aa     -1.04889        -2.34430       -0.417798    
guidesymopt> BEST orientation guidesym value     -20.78438553     for aa      1.725617746        -1.387654957        0.2077840635     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6960178     RMS=    0.7337719447E-02
guidesymcheck> mean and sd:         0.4536967849        0.3443955613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7800145031        1.7800145031       -3.3216614223
guidesymcheck> mean and sd:         0.4495710241        0.3215819035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4325167971        2.8305668527       -3.5282979704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11730 E=    -120.278751550835     steps=  126 RMS= 0.77508E-02 Markov E=    -120.696017755533     t=      718.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11731 E=    -120.374819126046     steps=   56 RMS= 0.68354E-02 Markov E=    -120.696017755533     t=      718.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11732 E=    -118.411383175388     steps=  118 RMS= 0.69407E-02 Markov E=    -120.696017755533     t=      718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11733 E=    -120.003004458573     steps=   85 RMS= 0.69205E-02 Markov E=    -120.696017755533     t=      718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11734 E=    -120.363807667600     steps=  122 RMS= 0.75585E-02 Markov E=    -120.696017755533     t=      718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11735 E=    -120.692465092307     steps=   80 RMS= 0.55994E-02 Markov E=    -120.696017755533     t=      718.5
guidesymopt> initial guidesym value for identity orientation=    -20.29612290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56101724    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49352427     iterations=     7 aa      1.15743       -0.874963         2.70764    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56101724     iterations=    11 aa     -1.43453        -1.79039        0.289699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18410089     iterations=     6 aa     0.431551       -0.265246        -1.97689    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12856151     iterations=     7 aa     -1.18712        0.798715         1.90505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27136458     iterations=    13 aa     -2.49036        -2.03400        0.402018    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56101724     iterations=     7 aa     0.928988       -0.579615E-01    -1.26944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30968808     iterations=     7 aa    -0.831733E-02     1.48626        -1.62013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16847421     iterations=    11 aa     -2.14100       -0.496310         1.02763    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02009098     iterations=    16 aa      2.42226        0.724764         1.21727    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02009098     iterations=    11 aa    -0.417602        0.865346       -0.393471    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02009098     iterations=    23 aa     -1.91599        -1.90019        -1.38487    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02009098     iterations=    14 aa      1.96845        -1.04283        0.470231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31968782     iterations=    20 aa    -0.738856       -0.958733        -2.20195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70810986     iterations=    11 aa      3.15260        0.839910        0.326743    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02009098     iterations=    20 aa      2.38402        0.289003E-01    0.980379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63424793     iterations=    11 aa    -0.682349         2.43415         1.30727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70810986     iterations=     7 aa     -2.44206         2.07771       -0.364927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27136458     iterations=    10 aa     0.230062E-01   -0.268778       -0.437318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49352427     iterations=     9 aa     -1.21185        0.331384        -2.21136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56101724     iterations=    16 aa     -1.21004        -1.97117        0.417647    
guidesymopt> BEST orientation guidesym value     -21.02009098     for aa    -0.4176024624        0.8653460764       -0.3934708457     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6924651     RMS=    0.5599368530E-02
guidesymcheck> mean and sd:         0.4263678726        0.3069591691 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4599774400        0.3763400961 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6369493349        2.1028039841       -3.3321184209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11736 E=    -119.851915798218     steps=  106 RMS= 0.64353E-02 Markov E=    -120.692465092307     t=      718.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11737 E=    -119.284599998692     steps=  113 RMS= 0.78927E-02 Markov E=    -120.692465092307     t=      718.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11738 E=    -120.563495170752     steps=   97 RMS= 0.59025E-02 Markov E=    -120.692465092307     t=      718.8
guidesymopt> initial guidesym value for identity orientation=    -20.29076892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09658527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13458972     iterations=    17 aa     -2.01333        -1.76271        0.748674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41102453     iterations=     9 aa     0.112191         1.90145         2.21833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29243121     iterations=    14 aa     -1.85840        0.394004         1.65488    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09658527     iterations=    22 aa    -0.969882        0.233847         1.15099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34108127     iterations=     8 aa      2.06508        0.778654        -1.10479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51402621     iterations=    16 aa     0.333991       -0.813643       -0.720005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16760148     iterations=    10 aa      1.36796       -0.598167        -1.58312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48232940     iterations=    13 aa     -2.01465         1.78858        -1.25216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24721968     iterations=    17 aa     -1.86119        -1.50908         1.48709    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09658527     iterations=    10 aa     0.466005E-01     1.02599        -1.38937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40060694     iterations=     8 aa      1.12218        -2.18192         1.04736    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09658527     iterations=    23 aa    -0.919570        0.332625        0.948639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33144604     iterations=     7 aa     -1.16320       -0.806637        0.540037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48232940     iterations=    15 aa     -1.53229         2.47416        -1.37468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24721968     iterations=    10 aa      1.24423        0.338548         1.50088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23644724     iterations=    12 aa      2.51642        -1.51522       -0.574250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75011221     iterations=    10 aa     0.334727        0.152003E-01    -2.18984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48232940     iterations=    17 aa     0.657487        0.595210        0.170521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33144604     iterations=    13 aa     -1.33105       -0.415066        0.351303E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09658527     iterations=    16 aa    -0.969051        -2.29566        -1.13052    
guidesymopt> BEST orientation guidesym value     -21.09658527     for aa    -0.9698819034        0.2338474989         1.150994601     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5634952     RMS=    0.5902498076E-02
guidesymcheck> mean and sd:         0.4180249653        0.3327293232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9463468658        1.9463468658       -3.5016635788
guidesymcheck> mean and sd:         0.4358577100        0.3561822268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6993024270        2.0829257248       -3.3777424428
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11739 E=    -118.209878490968     steps=   73 RMS= 0.64386E-02 Markov E=    -120.563495170752     t=      718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11740 E=    -119.811701855286     steps=   65 RMS= 0.46234E-02 Markov E=    -120.563495170752     t=      718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11741 E=    -120.675976773391     steps=   68 RMS= 0.75069E-02 Markov E=    -120.563495170752     t=      718.9
guidesymopt> initial guidesym value for identity orientation=    -20.51369408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28997852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74090830     iterations=     7 aa    -0.257653        0.281137         2.23426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28997852     iterations=    14 aa    -0.624077        0.651396        0.557605E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53668474     iterations=     9 aa     -1.37889         1.73853         1.19491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41674697     iterations=     9 aa     0.707937E-01   -0.902579        -2.50822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68589703     iterations=    13 aa    -0.180976        0.330065       -0.646109    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38282032     iterations=    10 aa      1.69370        0.172687         1.19424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48980440     iterations=    10 aa     -2.00740       -0.437793         1.62153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55255721     iterations=    14 aa     0.913968E-01    -1.18934        -1.19454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41294632     iterations=     8 aa     -1.11634        -1.35912         1.73227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36536439     iterations=     7 aa    -0.976857       -0.393925        -2.23586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48980440     iterations=     7 aa      1.02213       -0.995536        0.289161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74675256     iterations=    24 aa     -2.05527         1.69675        -1.38296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40836741     iterations=     8 aa    -0.309629       -0.221422        0.369372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47584427     iterations=    10 aa     0.312217         2.59902        -2.19652    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68589703     iterations=    12 aa    -0.843200        -2.81611       -0.494753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74675256     iterations=     8 aa     -2.32167        0.210860       -0.895540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70028885     iterations=     9 aa    -0.218085E-01    0.984611         1.00448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53668474     iterations=    13 aa      2.45601       -0.276083        -1.57747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47584427     iterations=    10 aa     -1.38541        -1.15965        0.880811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76176982     iterations=     7 aa     0.868570        0.901970         2.88721    
guidesymopt> BEST orientation guidesym value     -21.28997852     for aa    -0.6240769123        0.6513958732        0.5576053568E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6759768     RMS=    0.7506932878E-02
guidesymcheck> mean and sd:         0.4096434286        0.3268057742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9069998756        1.9069998756       -3.6864446437
guidesymcheck> mean and sd:         0.4085061901        0.3396716959 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6283047856        2.1125154213       -3.7633939685
      12        1.8930004755        2.2951536176       -3.7611023407
guidesymcheck> suggest replacing atom       12 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11742 E=     -119.4863774579 steps=   40 RMS= 0.72864E-02                               t=      719.0
guidesymcheck> suggest replacing atom       28 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11743 E=     -120.6766777313 steps=   97 RMS= 0.54450E-02                               t=      719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11744 E=    -120.587612377911     steps=   69 RMS= 0.75476E-02 Markov E=    -120.675976773391     t=      719.1
guidesymopt> initial guidesym value for identity orientation=    -20.53723391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86645834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04018741     iterations=    30 aa     0.707001         2.13798        0.314191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44758345     iterations=    17 aa     0.619159        -2.15857         1.55901    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11095011     iterations=    13 aa      1.64305        -1.55654        0.169567E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86645834     iterations=     6 aa      1.11527       -0.254551        -1.78617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32321666     iterations=    10 aa      1.12643       -0.481832         1.79771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36244622     iterations=     9 aa     -1.37575        -2.65245       -0.605809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86645834     iterations=    13 aa     -1.93830       -0.997569       -0.326354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49993977     iterations=    21 aa    -0.953234        -1.65007       -0.549816E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04018741     iterations=    13 aa      2.17168        -1.96100        -1.41753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34913508     iterations=     8 aa      1.60473        0.632009         2.19484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59680110     iterations=     9 aa     -2.71711         1.60096       -0.135084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52999538     iterations=    11 aa    -0.304755         2.76313       -0.973597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41753062     iterations=    16 aa     -1.09841        -1.79164         1.27893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04018741     iterations=    29 aa     0.152644       -0.985221         1.41088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51114359     iterations=     9 aa      1.03671         1.29617         1.24453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62467204     iterations=    10 aa    -0.720026        0.159181        -1.52562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49993977     iterations=    11 aa      1.96117        -1.43405         1.70887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71110118     iterations=    16 aa     0.174698       -0.875751        -1.10236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46078168     iterations=     7 aa     0.966182        -2.03326        -1.07464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34913508     iterations=     7 aa     -2.13810       -0.481571         1.56347    
guidesymopt> BEST orientation guidesym value     -21.11095011     for aa      1.643050583        -1.556541308        0.1695666790E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5876124     RMS=    0.7547607658E-02
guidesymcheck> mean and sd:         0.4072255540        0.2972550521 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4090013456        0.3085204077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.3820068268        1.6000989064       -3.1261193622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11745 E=    -120.587857597140     steps=   64 RMS= 0.54005E-02 Markov E=    -120.587612377911     t=      719.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11746 E=    -119.158166123260     steps=   64 RMS= 0.77200E-02 Markov E=    -120.587857597140     t=      719.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11747 E=    -120.254554808346     steps=  107 RMS= 0.72358E-02 Markov E=    -120.587857597140     t=      719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11748 E=    -120.251431593245     steps=  140 RMS= 0.74707E-02 Markov E=    -120.587857597140     t=      719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11749 E=    -120.384309474825     steps=  180 RMS= 0.79786E-02 Markov E=    -120.587857597140     t=      719.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11750 E=    -118.699374348747     steps=  118 RMS= 0.77763E-02 Markov E=    -120.587857597140     t=      719.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11751 E=    -118.735532563832     steps=  120 RMS= 0.64261E-02 Markov E=    -120.587857597140     t=      719.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11752 E=    -120.587157370556     steps=   75 RMS= 0.78842E-02 Markov E=    -120.587857597140     t=      719.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11753 E=    -120.147471405763     steps=  137 RMS= 0.54853E-02 Markov E=    -120.587157370556     t=      719.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11754 E=    -120.489007768718     steps=   73 RMS= 0.78904E-02 Markov E=    -120.587157370556     t=      719.8
guidesymopt> initial guidesym value for identity orientation=    -20.76007171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79682256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47155697     iterations=    16 aa     0.422210         2.78100        0.905585    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88643504     iterations=     9 aa     0.647929       -0.755655       -0.219752E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37540376     iterations=     7 aa     -1.46658       -0.461346        -2.50107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47841011     iterations=     7 aa      1.67249       -0.341231        -1.40389    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22159464     iterations=     9 aa     0.142714         1.06968         1.22549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37540376     iterations=    16 aa      1.55456        0.147780         2.54871    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22159464     iterations=    12 aa    -0.603739         1.16582         2.29178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36150114     iterations=     8 aa    -0.159838E-01    0.532836         2.49849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60138273     iterations=    12 aa      2.08305        0.527257        -2.11861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79682256     iterations=    14 aa     0.235078E-01   -0.335598E-01     1.07463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83058690     iterations=     7 aa     -2.05817         1.47254         1.94869    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22159464     iterations=    13 aa    -0.608362         1.16550         2.29718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70850510     iterations=     7 aa    -0.127175        0.981767         2.29899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20007220     iterations=    13 aa    -0.893281       -0.224557         1.70003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15638411     iterations=    14 aa     0.493307         2.19860        0.408892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57480417     iterations=     7 aa     0.244348         2.20783         1.77042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70406614     iterations=    11 aa      1.75268         1.07300       -0.885092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20007220     iterations=    21 aa     0.199151        0.969114        -2.08375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15638411     iterations=    12 aa     -2.21888         1.66929         1.37377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20007220     iterations=    11 aa    -0.894930       -0.287106         1.81842    
guidesymopt> BEST orientation guidesym value     -21.22159464     for aa     0.1427141003         1.069678211         1.225489414     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4890078     RMS=    0.7890396254E-02
guidesymcheck> mean and sd:         0.4219441299        0.3305449773 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4194827782        0.3312038083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4351505979        2.8029856951       -3.6141271978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11755 E=    -120.015068894115     steps=   86 RMS= 0.74376E-02 Markov E=    -120.489007768718     t=      719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11756 E=    -120.490288877704     steps=   98 RMS= 0.57479E-02 Markov E=    -120.489007768718     t=      719.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11757 E=    -119.131958918181     steps=   73 RMS= 0.62476E-02 Markov E=    -120.490288877704     t=      719.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11758 E=    -120.463011059459     steps=   72 RMS= 0.77228E-02 Markov E=    -120.490288877704     t=      720.0
guidesymopt> initial guidesym value for identity orientation=    -20.59738660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65819598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46086679     iterations=     9 aa    -0.431254        0.713068        -2.16404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45212558     iterations=     7 aa      1.23357        0.110775        0.123619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67195113     iterations=     5 aa    -0.871348       -0.448672E-01    -2.31591    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78776922     iterations=    14 aa     0.592869       -0.780222       -0.117364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45231236     iterations=     7 aa    -0.960293         1.34043        -1.76470    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16212578     iterations=    13 aa     0.968447        0.365310       -0.746338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98082357     iterations=    14 aa     0.120958E-02    0.925023        -1.74054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57601610     iterations=     6 aa     0.199984        -1.90467        -1.85627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62378387     iterations=     8 aa     0.163278        0.135798         2.85915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78776922     iterations=    19 aa      1.04304       -0.170268         1.27041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78776922     iterations=    14 aa    -0.926807E-01    -1.07954        -1.45747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57601610     iterations=    11 aa      1.56054        0.157468        0.521994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94831807     iterations=     7 aa      1.08615       -0.835722         2.74816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62378387     iterations=    17 aa    -0.104182       -0.176238        -2.72405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98082357     iterations=    17 aa      1.67760        -1.63303       -0.125867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98082357     iterations=    12 aa     -1.02595        -2.51967        -1.11801    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16212578     iterations=    13 aa    -0.705637        -2.06712        0.547911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94831807     iterations=     8 aa    -0.394104E-01   -0.973598         1.06490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98082357     iterations=    13 aa      2.44310        0.180071        0.685592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50480187     iterations=     7 aa     -2.29041       -0.529141        -1.75426    
guidesymopt> BEST orientation guidesym value     -21.16212578     for aa    -0.7056374145        -2.067118588        0.5479105885     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4630111     RMS=    0.7722814272E-02
guidesymcheck> mean and sd:         0.4237735921        0.3435848081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5398786397        1.5398786397       -4.0535840379
guidesymcheck> mean and sd:         0.4148072946        0.3269019506 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11759 E=    -120.311083181803     steps=  124 RMS= 0.37402E-02 Markov E=    -120.463011059459     t=      720.1
guidesymopt> initial guidesym value for identity orientation=    -20.66627321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82473537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44072231     iterations=     9 aa     -1.35679         1.02101         1.07459    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91870613     iterations=    10 aa     0.165748         2.34060       -0.877854    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99743163     iterations=     8 aa     0.108638        -1.02420         1.32202    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04397122     iterations=    18 aa     -2.16332       -0.452759       -0.650322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45639994     iterations=     7 aa    -0.508964        -1.77621        -1.74213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43490219     iterations=     9 aa     0.438799       -0.260792         2.05665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99743163     iterations=    11 aa     -2.00688         1.80877         1.37740    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05760707     iterations=    12 aa     -1.02089       -0.290491       -0.720428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54818961     iterations=    11 aa    -0.211585         1.25908        0.208692    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10869662     iterations=     9 aa     0.313875        -1.10931        -1.23323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64576737     iterations=     9 aa     0.548198         1.83732        0.798059E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80920375     iterations=    19 aa     0.925531E-01   -0.437938E-01     1.59118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99743163     iterations=     9 aa     0.332914         2.21689        0.516091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82473537     iterations=    11 aa     -1.20665         1.65295       -0.419189E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80510429     iterations=     7 aa     -2.44615        -1.40061         1.23372    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19243001     iterations=    13 aa    -0.797325        0.409910        0.400898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04397122     iterations=    10 aa     -1.23435        -1.75371        0.218057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52231154     iterations=    11 aa     -2.28438        0.993028       -0.306777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99743163     iterations=     6 aa     0.266181        -1.03556         1.58554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99743163     iterations=     8 aa     -1.18432        0.536594        -2.48721    
guidesymopt> BEST orientation guidesym value     -21.19243001     for aa    -0.7973253902        0.4099104375        0.4008979618     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3110832     RMS=    0.3740168832E-02
guidesymcheck> mean and sd:         0.4071372961        0.3088856648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7080857570        1.7080857570       -3.6222704262
guidesymcheck> mean and sd:         0.4116330404        0.3041707691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4731407304        1.8527367358       -3.1828340444
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11760 E=    -118.791637611099     steps=   89 RMS= 0.62137E-02 Markov E=    -120.311083181803     t=      720.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11761 E=    -119.194728558048     steps=  111 RMS= 0.66637E-02 Markov E=    -120.311083181803     t=      720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11762 E=    -119.423953352400     steps=   88 RMS= 0.68954E-02 Markov E=    -120.311083181803     t=      720.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11763 E=    -120.162056907095     steps=   70 RMS= 0.74145E-02 Markov E=    -120.311083181803     t=      720.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11764 E=    -120.309776452869     steps=   55 RMS= 0.78748E-02 Markov E=    -120.311083181803     t=      720.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11765 E=    -120.309191763752     steps=   68 RMS= 0.79871E-02 Markov E=    -120.309776452869     t=      720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11766 E=    -120.311100596558     steps=   69 RMS= 0.39957E-02 Markov E=    -120.309191763752     t=      720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11767 E=    -119.904371405568     steps=   79 RMS= 0.63009E-02 Markov E=    -120.311100596558     t=      720.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11768 E=    -118.822554593057     steps=  105 RMS= 0.67015E-02 Markov E=    -120.311100596558     t=      720.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11769 E=    -119.526583713696     steps=  104 RMS= 0.45870E-02 Markov E=    -120.311100596558     t=      720.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11770 E=    -119.830593752144     steps=   89 RMS= 0.70717E-02 Markov E=    -120.311100596558     t=      720.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11771 E=    -120.310244015533     steps=  113 RMS= 0.74073E-02 Markov E=    -120.311100596558     t=      720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11772 E=    -119.868068578950     steps=   74 RMS= 0.75824E-02 Markov E=    -120.310244015533     t=      720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11773 E=    -119.292684798841     steps=  110 RMS= 0.62289E-02 Markov E=    -120.310244015533     t=      720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11774 E=    -120.154196965064     steps=   69 RMS= 0.76323E-02 Markov E=    -120.310244015533     t=      720.9
guidesymopt> initial guidesym value for identity orientation=    -20.61729092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10972786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47924360     iterations=     9 aa      1.80161        0.849686E-01   -0.151067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98823729     iterations=    10 aa     0.259169        -1.16223        -1.25350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98617295     iterations=     9 aa     -1.04657        0.468841        -2.31049    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03374222     iterations=    13 aa    -0.897436       -0.381693         2.07818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03374222     iterations=     7 aa    -0.822938       -0.824091         2.76334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87605943     iterations=     8 aa     0.303197        -1.09536       -0.702354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59719479     iterations=    10 aa    -0.939002       -0.926112       -0.209536    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10972786     iterations=     8 aa      1.09271        0.116538        -1.09964    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10972786     iterations=    13 aa    -0.717530        -2.04406        0.613335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34264705     iterations=    11 aa      2.60068        -1.27679       -0.468659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35919661     iterations=     7 aa    -0.193969         1.36717        0.333299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99230625     iterations=    16 aa    -0.152276       -0.972069        0.896018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03374222     iterations=     9 aa    -0.807022        0.179214        0.923622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44480999     iterations=     9 aa     0.570229        -2.11930        -1.35826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33775493     iterations=    11 aa     0.397529       -0.511290         1.89450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35919661     iterations=    10 aa    -0.216349         1.36517        0.360422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03374222     iterations=     9 aa    -0.409362        0.698804       -0.631257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03374222     iterations=    10 aa      1.92442         2.14072         1.20916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37887349     iterations=     9 aa     -1.00988        0.143859         3.00322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49166639     iterations=     7 aa     0.986053        -1.60237        0.109600    
guidesymopt> BEST orientation guidesym value     -21.10972786     for aa     0.5986988578        0.8593596237        0.4503944078     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1541970     RMS=    0.7632294756E-02
guidesymcheck> mean and sd:         0.4338146803        0.2952527174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.4345216820        1.4345216820       -3.8670962116
guidesymcheck> mean and sd:         0.4290250807        0.2718846601 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11775 E=    -120.362023944954     steps=   80 RMS= 0.66026E-02 Markov E=    -120.154196965064     t=      720.9
guidesymopt> initial guidesym value for identity orientation=    -20.46485505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35553710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49920319     iterations=     9 aa    -0.220922        -1.93618       -0.780706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01627077     iterations=     7 aa     0.557405        -2.16757       -0.632288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86901530     iterations=    14 aa      1.87618        -1.99230        -1.46421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01627077     iterations=    13 aa     0.664535E-01    -2.30752       -0.865232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01627077     iterations=     9 aa     -1.08054       -0.793382         2.48578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92425201     iterations=     9 aa    -0.749829       -0.389279       -0.620275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01627077     iterations=    14 aa    -0.742593        0.633382        0.945014E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97640156     iterations=    19 aa    -0.218487         2.18952        -1.01550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48918342     iterations=    10 aa     0.495627        -1.16648        0.577781    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46722543     iterations=    15 aa    -0.917688         1.89423         1.45997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57621205     iterations=    11 aa    -0.840245        0.390933         1.53733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48584048     iterations=    10 aa    -0.922917        -1.37801        0.389947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44346400     iterations=    12 aa    -0.230974E-01   -0.612397        0.500875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31090255     iterations=     8 aa      2.08653        0.942199        0.570912    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.35553710     iterations=     9 aa    -0.783574        -2.01201        0.597095    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35553710     iterations=    10 aa     -1.31450         1.11966         2.96950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69062825     iterations=     9 aa     -1.04539        0.259666        -1.27866    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35553710     iterations=    11 aa      1.14336       -0.112000        -1.42887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92425201     iterations=     9 aa    -0.153162         2.45641        0.796654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48584048     iterations=     7 aa      1.65901       -0.569284        -1.64232    
guidesymopt> BEST orientation guidesym value     -21.35553710     for aa     -1.314495364         1.119662012         2.969504444     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3620239     RMS=    0.6602592839E-02
guidesymcheck> mean and sd:         0.4006570837        0.3153147120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5670572034        1.5670572034       -3.9820917338
guidesymcheck> mean and sd:         0.3998307031        0.2960838320 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11776 E=    -119.808007278688     steps=  165 RMS= 0.68543E-02 Markov E=    -120.362023944954     t=      721.1
guidesymopt> initial guidesym value for identity orientation=    -20.20048575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55217760    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15819321     iterations=    20 aa     0.815166        0.621509       -0.813143E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42241196     iterations=     7 aa     -2.41258        -1.25588        -1.46852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87219547     iterations=     9 aa      2.14242        0.776305       -0.568251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54921981     iterations=     8 aa     0.279649       -0.277858        0.212567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20283871     iterations=     8 aa    -0.775522        0.198763        -2.81367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65447678     iterations=    14 aa     0.102953        -1.07535        -1.20954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32759612     iterations=     7 aa     -2.17671         1.20338       -0.127597    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15819321     iterations=     9 aa     0.460653        -2.34563         1.17861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49715957     iterations=     9 aa    -0.195476        -2.47248        -1.71649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61031251     iterations=    17 aa      1.05693        0.835866        -3.16496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47687139     iterations=    16 aa    -0.537778        -1.18574       -0.923760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49715957     iterations=     7 aa    -0.445843         1.37895        -1.82517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47687139     iterations=     9 aa      1.52737       -0.365358         2.05427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42031047     iterations=     8 aa     -1.47453       -0.328894        0.300023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55217760     iterations=     9 aa     -1.22075        -1.94549        0.977601E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15819321     iterations=    22 aa     -2.20299       -0.150929       -0.729379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61031251     iterations=    17 aa     0.894731        -2.21495       -0.433986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61031251     iterations=    11 aa      1.90109        -1.37921        0.110455    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42852654     iterations=    10 aa     0.930193       -0.714684        0.487563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47687139     iterations=     7 aa      1.20705         1.62838       -0.991798    
guidesymopt> BEST orientation guidesym value     -21.15819321     for aa     0.8151659564        0.6215085801       -0.8131434358E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8080073     RMS=    0.6854268210E-02
guidesymcheck> mean and sd:         0.3990680989        0.3097156586 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089891392        0.3339664908 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11777 E=    -119.409980382916     steps=  108 RMS= 0.62773E-02 Markov E=    -119.808007278688     t=      721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11778 E=    -120.564627901107     steps=   88 RMS= 0.71142E-02 Markov E=    -119.808007278688     t=      721.2
guidesymopt> initial guidesym value for identity orientation=    -20.13144842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59510770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30272026     iterations=     8 aa     0.629573E-01    -2.73796       -0.417677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59510770     iterations=     8 aa     0.645971       -0.477739        0.355800    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59510770     iterations=    12 aa     -2.48189       -0.935543         1.03754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36756140     iterations=     9 aa    -0.297444        -1.22672       -0.510706    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04842123     iterations=    21 aa     -1.13829        -1.79639        0.374214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12962941     iterations=    12 aa    -0.507892        -1.55565       -0.485444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65413035     iterations=    15 aa      2.41763       -0.541635        -1.07733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22994518     iterations=     9 aa     0.324073         2.25230       -0.804229E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59510770     iterations=    18 aa     -2.51004       -0.711528        0.982092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04260970     iterations=    12 aa     0.641314        -1.52658       -0.604568    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04842123     iterations=    14 aa     -2.24714        0.443866        -1.01414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36756140     iterations=     7 aa    -0.554368         1.82625        0.322809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12962941     iterations=     7 aa     -1.62937       -0.932118        -1.55901    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04842123     iterations=    12 aa     -2.23430        0.697070        -1.12069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59510770     iterations=     9 aa    -0.449438       -0.912204        -2.24840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34606558     iterations=     8 aa      2.82919         1.15688       -0.559683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58057001     iterations=    12 aa     0.164345         1.13157        -1.79101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46080242     iterations=    11 aa    -0.505504        0.838889        0.236961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20827668     iterations=    10 aa     0.469005        0.384412        0.308338    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04842123     iterations=    12 aa      1.09224       -0.895106        -2.42853    
guidesymopt> BEST orientation guidesym value     -21.04842123     for aa     -1.138293962        -1.796390214        0.3742140349     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5646279     RMS=    0.7114177038E-02
guidesymcheck> mean and sd:         0.4337800682        0.4292589540 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.4352502336        2.4352502336       -3.8691718840
guidesymcheck> mean and sd:         0.4377658258        0.4463944615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.8130986929        2.8292867894       -3.7524400315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11779 E=    -119.892161201197     steps=   86 RMS= 0.73186E-02 Markov E=    -120.564627901107     t=      721.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11780 E=    -119.287449809780     steps=   87 RMS= 0.78122E-02 Markov E=    -120.564627901107     t=      721.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11781 E=    -118.772702610924     steps=  112 RMS= 0.65591E-02 Markov E=    -120.564627901107     t=      721.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11782 E=    -120.166212007644     steps=   72 RMS= 0.60520E-02 Markov E=    -120.564627901107     t=      721.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11783 E=    -118.436072326100     steps=  119 RMS= 0.79311E-02 Markov E=    -120.564627901107     t=      721.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11784 E=    -120.003663557046     steps=   94 RMS= 0.67172E-02 Markov E=    -120.564627901107     t=      721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11785 E=    -119.800110237801     steps=  132 RMS= 0.78294E-02 Markov E=    -120.564627901107     t=      721.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11786 E=    -119.861457011700     steps=  105 RMS= 0.79750E-02 Markov E=    -120.564627901107     t=      721.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11787 E=    -120.417971878234     steps=   92 RMS= 0.65500E-02 Markov E=    -120.564627901107     t=      721.8
guidesymopt> initial guidesym value for identity orientation=    -20.38746959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40789182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68001634     iterations=    17 aa    -0.665890        0.679382        0.663471    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.40789182     iterations=     8 aa     -1.67956        -1.25951        0.181369E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89881591     iterations=    10 aa     -2.40542        -1.15110         1.14529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57565565     iterations=     8 aa      1.87912         1.02168        -1.32890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57565565     iterations=    14 aa     0.598681        -1.16643        0.901756    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.40789182     iterations=    15 aa     -1.38465        -1.59357        0.272802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77375726     iterations=     9 aa     0.450930       -0.346911        0.899487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74763888     iterations=    20 aa      1.10351        -1.85377       -0.261148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89528441     iterations=    10 aa     -1.02441        0.112421        -1.64662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54946331     iterations=    14 aa      1.43335        -1.30077       -0.660741    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40789182     iterations=    19 aa    -0.310187         3.26060        -1.61896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89528441     iterations=    16 aa     0.820275         2.12093        0.450592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47251465     iterations=    10 aa     0.508340       -0.765610        -2.75041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44581282     iterations=     6 aa    -0.836466        -2.72683        -1.10020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74763888     iterations=    18 aa     0.896417        -1.97796       -0.389191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54314613     iterations=    11 aa    -0.852996       -0.939606        -1.69787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52570822     iterations=    13 aa     0.179450        -1.03019       -0.255745    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40789182     iterations=    16 aa      1.10125       -0.722210        -2.14535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89528441     iterations=    12 aa    -0.436762         2.41009        0.982468    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40789182     iterations=    17 aa     0.150773        -2.33690         1.13618    
guidesymopt> BEST orientation guidesym value     -21.40789182     for aa     0.1507731156        -2.336900267         1.136181622     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4179719     RMS=    0.6549992563E-02
guidesymcheck> mean and sd:         0.4300679409        0.4274268597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.2569577187        2.2569577187       -3.6954834858
guidesymcheck> mean and sd:         0.4218206841        0.4229529500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.2929960873        2.3039858014       -3.6226633582
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11788 E=    -120.415996694517     steps=   54 RMS= 0.78968E-02 Markov E=    -120.417971878234     t=      721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11789 E=    -119.712389917980     steps=  110 RMS= 0.64176E-02 Markov E=    -120.415996694517     t=      721.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11790 E=    -119.310197451751     steps=  126 RMS= 0.78024E-02 Markov E=    -120.415996694517     t=      722.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11791 E=    -118.873198079496     steps=  105 RMS= 0.76101E-02 Markov E=    -120.415996694517     t=      722.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11792 E=    -119.291802132562     steps=  108 RMS= 0.68199E-02 Markov E=    -120.415996694517     t=      722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11793 E=    -120.404739334676     steps=   97 RMS= 0.65658E-02 Markov E=    -120.415996694517     t=      722.1
guidesymopt> initial guidesym value for identity orientation=    -20.17458870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39997372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27801284     iterations=    21 aa    -0.224308E-01     1.91428         1.37142    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39997372     iterations=    13 aa     0.796074        0.669646        0.142787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41863003     iterations=    26 aa      1.15580        -1.37324       -0.938598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72119730     iterations=    20 aa     0.929489        0.893829        -2.60935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72812538     iterations=     9 aa      2.49811        0.352590        0.818645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04348454     iterations=    14 aa    -0.393815E-01   -0.984522         1.30381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72119730     iterations=    14 aa    -0.237047        -2.34171       -0.776155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39997372     iterations=    13 aa      1.01645        0.293525       -0.616076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04348454     iterations=    23 aa      2.35713        0.156191       -0.796667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50092092     iterations=    22 aa     0.831391         1.12878        -1.65930    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.39997372     iterations=    24 aa     0.302923         1.07395         1.21906    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39997372     iterations=    11 aa      2.07933        -2.01261         1.62848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72812538     iterations=    14 aa    -0.849158        0.627975E-01     1.27774    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47622172     iterations=     8 aa    -0.670627         1.56151        0.909616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70218577     iterations=     8 aa     0.323225         2.27975       -0.958539    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39997372     iterations=    13 aa     -1.57194        -1.39988        0.128381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47622172     iterations=     9 aa     0.613995        -1.47378        0.927003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72812538     iterations=    21 aa    -0.767133        0.268401        0.783387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72119730     iterations=    14 aa    -0.985283        0.170745         1.40864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70218577     iterations=    22 aa    -0.271968         2.19508       -0.678988    
guidesymopt> BEST orientation guidesym value     -21.39997372     for aa      1.016448097        0.2935251071       -0.6160759785     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4047393     RMS=    0.6565798271E-02
guidesymcheck> mean and sd:         0.3633724453        0.3157491328 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3709576230        1.3709576230       -3.9924506506
guidesymcheck> mean and sd:         0.3828241082        0.3559167387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11794 E=    -120.175212223520     steps=  121 RMS= 0.61146E-02 Markov E=    -120.404739334676     t=      722.3
guidesymopt> initial guidesym value for identity orientation=    -20.27527028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41501011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42275162     iterations=    16 aa     -1.54816       -0.638371        -1.64815    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88648400     iterations=    12 aa     -1.09659        0.625145        -2.05682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69848303     iterations=     8 aa      1.92618        -1.01214        0.338828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41974614     iterations=    16 aa     0.897731        0.547823       -0.138943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88648400     iterations=     8 aa     -1.09112        0.658604        -2.09923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10267374     iterations=     8 aa    -0.631758        -1.36744        -1.15155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69848303     iterations=    11 aa      1.54563        -1.50349        0.756427E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45092413     iterations=     9 aa     0.279626         1.72860        -2.43349    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45092413     iterations=    11 aa     -1.10587       -0.881635         1.57199    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41974614     iterations=     9 aa    -0.888763         1.28191         2.69034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14688688     iterations=    15 aa    -0.369693       -0.291791         2.61469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10267374     iterations=     7 aa    -0.643728E-01    -1.42143       -0.521066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12320130     iterations=    12 aa      1.11078        -1.17903       -0.462133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88648400     iterations=    11 aa    -0.412325         2.38093         1.21261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32444788     iterations=    15 aa     -1.71317       -0.524031        -1.39818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47072436     iterations=     8 aa      1.20821         1.69866         1.62971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16983496     iterations=    12 aa    -0.415978         2.01824        -1.49931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64544854     iterations=     8 aa     0.910578        -2.06759       -0.160255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88648400     iterations=    15 aa      1.00968        -1.22391         2.82742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41501011     iterations=    13 aa     -3.00650        0.529335        0.761033E-01
guidesymopt> BEST orientation guidesym value     -21.41974614     for aa     0.8977307193        0.5478225690       -0.1389426652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1752122     RMS=    0.6114638246E-02
guidesymcheck> mean and sd:         0.3900322597        0.4000161834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8396097027        1.8396097027       -3.7351126283
guidesymcheck> mean and sd:         0.4041013731        0.4171343066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8793625945        1.8922428275       -3.7124984078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11795 E=    -120.077046275400     steps=   88 RMS= 0.75461E-02 Markov E=    -120.175212223520     t=      722.3
guidesymopt> initial guidesym value for identity orientation=    -20.33316255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65427563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95145693     iterations=     9 aa    -0.736628       -0.688448        0.253351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62917306     iterations=    17 aa     0.588046       -0.788704       -0.248926    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39241874     iterations=    26 aa     -1.82384         1.85235        -1.49669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43928338     iterations=    16 aa    -0.184548       -0.610114        -1.36580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95145693     iterations=    11 aa      1.45297         1.58037        0.251025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78357549     iterations=    11 aa     -1.11373       -0.392796         2.00042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43928338     iterations=    19 aa     0.169572         2.59103       -0.359916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78357549     iterations=    20 aa      1.63658        -1.42755        0.547233E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17113846     iterations=     9 aa      1.22520        0.909755        0.494925    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39241874     iterations=    16 aa    -0.168450         1.25105         1.90252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65427563     iterations=    11 aa     -2.45825       -0.955858         1.02836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17113846     iterations=     7 aa     0.241027        -2.08737         1.92374    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39241874     iterations=     7 aa     0.527423        -2.35417         1.28357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43928338     iterations=    12 aa     -1.97248         1.68259        0.343467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46025160     iterations=    21 aa      1.92434        0.575355        -1.57978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27563925     iterations=     9 aa     0.349594        -2.52689        -1.06840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32983686     iterations=    14 aa      1.96248         2.37662        0.154734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27563925     iterations=    10 aa    -0.821166        0.298244       -0.529960E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39241874     iterations=    13 aa     -1.36451        -1.59618        0.275335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78357549     iterations=     9 aa     0.786819         1.10444        -2.54457    
guidesymopt> BEST orientation guidesym value     -21.39241874     for aa     -1.364509323        -1.596180494        0.2753346339     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0770463     RMS=    0.7546105463E-02
guidesymcheck> mean and sd:         0.4012004932        0.4053463551 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7386275895        1.7386275895       -3.7487286505
guidesymcheck> mean and sd:         0.3835618117        0.3792605498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7125143409        1.7190367694       -3.6785551051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11796 E=    -119.768893435432     steps=  121 RMS= 0.79269E-02 Markov E=    -120.077046275400     t=      722.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11797 E=    -120.134260257124     steps=   72 RMS= 0.61659E-02 Markov E=    -120.077046275400     t=      722.5
guidesymopt> initial guidesym value for identity orientation=    -20.43098802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90380116    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24426668     iterations=    16 aa     -1.75063         2.02319        -1.52869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02226858     iterations=     9 aa      2.19520        -1.04295        -1.21054    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02226858     iterations=    12 aa     0.778616         2.05291        0.617841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90380116     iterations=    13 aa     -1.92581         1.29195        0.196430    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24426668     iterations=    14 aa     -1.29609        -1.67409        0.310759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22723930     iterations=    15 aa      1.67477        0.158199E-01     1.23480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33956297     iterations=    17 aa      2.55123         1.54281        0.536806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40623586     iterations=     6 aa      1.69198         1.56218        -1.25977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81744123     iterations=     8 aa    -0.338807        0.962606       -0.863903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02226858     iterations=     7 aa     0.301095        -1.20855         2.04361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81744123     iterations=     6 aa     0.391870         1.14948        -2.05397    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42017477     iterations=     9 aa    -0.327736        -1.16241        0.326729E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33956297     iterations=     6 aa    -0.385069        0.716160E-01     1.05922    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24426668     iterations=     9 aa     0.380176         1.02393         1.01775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50778752     iterations=    14 aa      2.40046        0.325229        0.509257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81744123     iterations=    19 aa      2.32331        0.573287         1.08292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22723930     iterations=     8 aa      1.61421       -0.212097         1.02293    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24426668     iterations=    11 aa     0.604427        0.864904        0.559129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81744123     iterations=     7 aa     0.839181         1.11667        -2.58388    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24426668     iterations=    11 aa     0.980368        0.382921       -0.508658    
guidesymopt> BEST orientation guidesym value     -21.24426668     for aa     -1.296093841        -1.674094003        0.3107585610     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1342603     RMS=    0.6165910170E-02
guidesymcheck> mean and sd:         0.4077000625        0.3642102291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7643313332        1.7643313332       -3.7563488257
guidesymcheck> mean and sd:         0.4082439654        0.3575828726 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4886569817        2.0847807408       -3.9822402707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11798 E=    -119.592972078474     steps=  149 RMS= 0.78627E-02 Markov E=    -120.134260257124     t=      722.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11799 E=    -120.719646485145     steps=   73 RMS= 0.62490E-02 Markov E=    -120.134260257124     t=      722.7
guidesymopt> initial guidesym value for identity orientation=    -20.09286713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72080651    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72080651     iterations=    13 aa     -1.99091        0.935313        0.377086    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74320613     iterations=    12 aa    -0.489235       -0.947497        0.726391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69831327     iterations=    11 aa      2.15808       -0.616777        0.579146    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74320613     iterations=    10 aa      1.94236        -1.73780        -1.47634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13997919     iterations=    12 aa     0.522789         2.93517        0.375090    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19543659     iterations=     7 aa     0.674178        0.736782        0.264573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69831327     iterations=    10 aa     0.403230        -2.22731       -0.658052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36326820     iterations=    11 aa     0.101928         1.45110       -0.651183E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27156192     iterations=    12 aa      1.26345       -0.401165       -0.240066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50192827     iterations=    14 aa      1.79477         2.09173        -1.00986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14929872     iterations=    12 aa      1.56230       -0.770232        -1.61123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69831327     iterations=    11 aa     0.895361E-01     1.07340        -1.56544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03024968     iterations=     7 aa    -0.844629        -1.26656         1.04239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07204204     iterations=     9 aa    -0.422139        0.124805         2.49845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07204204     iterations=    10 aa      1.48894        -2.42397        0.242214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50725170     iterations=    18 aa     0.392069         1.18252        -2.83608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69831327     iterations=    18 aa      1.03578        -1.94222       -0.319278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96424529     iterations=     9 aa     -1.63000        -1.40269        -1.85393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50192827     iterations=    11 aa    -0.947830       -0.604138        -2.93766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69831327     iterations=    10 aa    -0.406893        0.887489       -0.631736    
guidesymopt> BEST orientation guidesym value     -21.19543659     for aa     0.6741782962        0.7367822768        0.2645733413     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7196465     RMS=    0.6249022747E-02
guidesymcheck> mean and sd:         0.4077021578        0.3683285870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8247145229        1.8247145229       -2.9337200219
guidesymcheck> mean and sd:         0.3981348347        0.3461277572 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7904456188        1.8389938214       -3.8834039493
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11800 E=    -118.240032606376     steps=  174 RMS= 0.53433E-02 Markov E=    -120.719646485145     t=      722.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11801 E=    -120.543528076890     steps=  123 RMS= 0.74939E-02 Markov E=    -120.719646485145     t=      722.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11802 E=    -119.565454116720     steps=  108 RMS= 0.53880E-02 Markov E=    -120.719646485145     t=      722.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11803 E=    -120.015976142975     steps=   75 RMS= 0.70225E-02 Markov E=    -120.719646485145     t=      723.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11804 E=    -120.089876164808     steps=  175 RMS= 0.60717E-02 Markov E=    -120.719646485145     t=      723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11805 E=    -120.719201563148     steps=   89 RMS= 0.68315E-02 Markov E=    -120.719646485145     t=      723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11806 E=    -120.123724856523     steps=   96 RMS= 0.75830E-02 Markov E=    -120.719201563148     t=      723.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11807 E=    -120.718718317476     steps=   57 RMS= 0.60570E-02 Markov E=    -120.719201563148     t=      723.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11808 E=    -118.933227742465     steps=   98 RMS= 0.74078E-02 Markov E=    -120.718718317476     t=      723.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11809 E=    -120.468847505961     steps=   58 RMS= 0.66626E-02 Markov E=    -120.718718317476     t=      723.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11810 E=    -120.477305473540     steps=   93 RMS= 0.75027E-02 Markov E=    -120.718718317476     t=      723.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11811 E=    -120.481582406998     steps=  107 RMS= 0.69631E-02 Markov E=    -120.718718317476     t=      723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11812 E=    -120.319754137010     steps=   63 RMS= 0.79267E-02 Markov E=    -120.718718317476     t=      723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11813 E=    -119.551859766330     steps=   77 RMS= 0.69376E-02 Markov E=    -120.718718317476     t=      723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11814 E=    -120.718160158827     steps=   55 RMS= 0.73500E-02 Markov E=    -120.718718317476     t=      723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11815 E=    -120.221131609312     steps=  211 RMS= 0.51549E-02 Markov E=    -120.718160158827     t=      723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11816 E=    -120.718511049441     steps=   70 RMS= 0.66119E-02 Markov E=    -120.718160158827     t=      723.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11817 E=    -120.115399809569     steps=   64 RMS= 0.59815E-02 Markov E=    -120.718511049441     t=      723.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11818 E=    -119.817483552950     steps=   81 RMS= 0.70437E-02 Markov E=    -120.718511049441     t=      723.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11819 E=    -119.969430709740     steps=   77 RMS= 0.47423E-02 Markov E=    -120.718511049441     t=      723.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11820 E=    -119.777252006146     steps=  122 RMS= 0.75549E-02 Markov E=    -120.718511049441     t=      723.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11821 E=    -120.675098522187     steps=   65 RMS= 0.75688E-02 Markov E=    -120.718511049441     t=      723.9
guidesymopt> initial guidesym value for identity orientation=    -20.08343125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73658120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08763431     iterations=     8 aa     0.288649E-01    -1.66016        -1.14249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11597716     iterations=    13 aa    -0.242653        0.403467        0.373351E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24280662     iterations=    10 aa     -1.83863         2.60632        0.383399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50869740     iterations=     7 aa      2.08132         1.40302        0.895905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48400374     iterations=    11 aa     -1.45052         1.12292         1.50850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54094804     iterations=    17 aa     -2.65110        -1.14149         1.21186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48400374     iterations=    14 aa      1.15966        -1.24897         1.30458    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48400374     iterations=    11 aa      1.22982        -1.20757         1.37233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70585324     iterations=    26 aa      1.66320         1.28471       -0.993688E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46327084     iterations=    10 aa     0.792608        0.174965         2.62147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70585324     iterations=    10 aa    -0.935452       -0.483000       -0.478244    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29659822     iterations=    12 aa     -1.81352        -1.20569       -0.130670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50869740     iterations=     8 aa      1.73755        -1.57335       -0.386442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68563448     iterations=     8 aa    -0.301476E-01     1.05052        -1.38876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70585324     iterations=    19 aa     -1.17971        0.326111        -1.80692    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29659822     iterations=    17 aa     -1.61772         2.36923        -1.49814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68563448     iterations=    12 aa    -0.760992        0.588236        0.232366    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29659822     iterations=    17 aa     -1.37412        -1.69600        0.214803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70585324     iterations=    18 aa      1.38379         1.58348        0.135248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54094804     iterations=    17 aa     -2.50910        0.460151        0.882639    
guidesymopt> BEST orientation guidesym value     -21.29659822     for aa     -1.617719977         2.369226611        -1.498138988     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6750985     RMS=    0.7568816358E-02
guidesymcheck> mean and sd:         0.3950645963        0.3437153787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5597936476        1.5597936476       -3.8700371076
guidesymcheck> mean and sd:         0.3938631630        0.3396058891 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11822 E=    -120.741798719598     steps=   75 RMS= 0.63116E-02 Markov E=    -120.675098522187     t=      724.0
guidesymopt> initial guidesym value for identity orientation=    -20.23263884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76309854    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35498722     iterations=     8 aa    -0.227741         1.60707        -1.98970    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14384980     iterations=    13 aa      2.22253        -1.88636         1.46403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76309854     iterations=    16 aa     -1.61869         1.47771        0.301790E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61925805     iterations=     8 aa    -0.388581        0.784265        -1.37782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45306394     iterations=    13 aa    -0.100803        -1.58991        0.601293E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33646777     iterations=    10 aa      1.47445        0.142668        0.288730E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76309854     iterations=    22 aa     0.221768       -0.977085        -1.06921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75717653     iterations=    11 aa      2.32629       -0.168672        0.790395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35747023     iterations=    19 aa      1.29178       -0.500312E-01    0.374000E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25666385     iterations=    21 aa     0.696873E-01    0.136842E-01     2.14265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72224695     iterations=    12 aa    -0.782865       -0.640181       -0.822170E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61925805     iterations=    21 aa    -0.473746        0.706566        -1.13343    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72224695     iterations=     7 aa     0.323708         2.21943        0.795401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33646777     iterations=     9 aa     -1.13286         1.53148        -1.47720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76309854     iterations=    11 aa      1.55955         2.18116        -1.36428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22327167     iterations=    17 aa    -0.365913        0.296984        0.212158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15496050     iterations=     8 aa     0.236382         1.78530       -0.593501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75717653     iterations=    14 aa      1.26841        0.887501        -3.03795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21410610     iterations=     7 aa      1.81967        -1.02132         1.03413    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14384980     iterations=    14 aa     -2.18912         1.42487        -1.27897    
guidesymopt> BEST orientation guidesym value     -21.14384980     for aa     -2.189121713         1.424874530        -1.278969070     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7417987     RMS=    0.6311596844E-02
guidesymcheck> mean and sd:         0.4046206144        0.3395256175 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4072842843        0.3477339926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6542343729        1.8466413535       -3.5923339820
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11823 E=    -121.091167129604     steps=  129 RMS= 0.63339E-02 Markov E=    -120.741798719598     t=      724.1
guidesymopt> initial guidesym value for identity orientation=    -20.14875421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75488894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75488894     iterations=    14 aa     -2.28164        -1.39761         1.23030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48407838     iterations=    18 aa     -1.85545       -0.505873E-01    0.164289    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75488894     iterations=    10 aa      2.00777         2.00562        -1.34075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56757527     iterations=    11 aa     -1.06489        -1.24156       -0.858941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23704287     iterations=     8 aa    -0.212019       -0.614107E-01    -3.04610    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75488894     iterations=    21 aa     -2.11507        0.885728        0.414654    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17616024     iterations=    23 aa     -1.43822        -1.65168        0.185060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70289785     iterations=    11 aa      2.02658       -0.907460        0.448538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20274667     iterations=    14 aa     -2.77292        -1.17561       -0.520036E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70827049     iterations=    10 aa      2.20137         1.71143         1.17223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42510159     iterations=     7 aa     0.623042        0.324785        0.367126E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75488894     iterations=    17 aa     -2.42295       -0.686081         1.04093    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17616024     iterations=     9 aa      1.07042       -0.316310        -1.78378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25571371     iterations=    22 aa     0.372488        0.170412        -2.40395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17626766     iterations=     9 aa      1.59857       -0.301099        0.898788    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17616024     iterations=    10 aa      1.01075       -0.834655        -2.48021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70827049     iterations=    14 aa     0.262426        -2.43058       -0.672023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56757527     iterations=    17 aa     -1.81800       -0.494463        -1.72155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43920682     iterations=    14 aa     -1.65655         1.09890        0.309628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17626766     iterations=     8 aa    -0.108959E-01    -1.70460        -1.26290    
guidesymopt> BEST orientation guidesym value     -21.17616024     for aa      1.070417423       -0.3163103320        -1.783777034     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0911671     RMS=    0.6333859646E-02
guidesymcheck> mean and sd:         0.3872187501        0.3107770169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.3609078855        1.3609078855       -3.6657469938
guidesymcheck> mean and sd:         0.4160510480        0.3613140188 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6346055469        1.7593049589       -3.8098814274
      16        1.6662959031        2.4605458682       -3.0473944517
guidesymcheck> suggest replacing atom       16 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11824 E=     -120.0293030196 steps=   64 RMS= 0.74251E-02                               t=      724.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11825 E=     -120.2395733030 steps=   72 RMS= 0.70228E-02                               t=      724.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11826 E=    -119.744367901066     steps=  101 RMS= 0.58557E-02 Markov E=    -121.091167129604     t=      724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11827 E=    -121.091619610821     steps=   50 RMS= 0.55926E-02 Markov E=    -121.091167129604     t=      724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11828 E=    -121.090991475167     steps=  112 RMS= 0.78237E-02 Markov E=    -121.091619610821     t=      724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11829 E=    -120.157901786803     steps=   58 RMS= 0.73692E-02 Markov E=    -121.090991475167     t=      724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11830 E=    -119.366344099591     steps=  112 RMS= 0.54573E-02 Markov E=    -121.090991475167     t=      724.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11831 E=    -120.579026431788     steps=   75 RMS= 0.61367E-02 Markov E=    -121.090991475167     t=      724.5
guidesymopt> initial guidesym value for identity orientation=    -19.95375888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81132200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28772935     iterations=    13 aa     0.375666         1.85895         2.00269    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89119164     iterations=     9 aa     -1.95206       -0.977364       -0.272255    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50086489     iterations=     8 aa     0.987069         1.09701         2.75534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48934930     iterations=    11 aa    -0.139853E-01     1.60458        0.309723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18568461     iterations=     6 aa    -0.522264         1.62156        -1.74104    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89119164     iterations=    17 aa     -2.31318        0.468202       -0.977746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28772935     iterations=    10 aa    -0.991172         1.68234        -1.59218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48934930     iterations=     7 aa     -1.46621       -0.872583        -1.30696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47838523     iterations=     8 aa      1.48766        0.181191E-01     2.26566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34735630     iterations=     9 aa    -0.586058         1.23347        0.794482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81132200     iterations=    13 aa     0.750395        0.951881        -2.48945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34396155     iterations=     6 aa     0.469885E-01   -0.552458       -0.759301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48934930     iterations=    12 aa    -0.640727        -1.41930       -0.369522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99769963     iterations=     8 aa    -0.376820         1.34596       -0.281560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63379204     iterations=    10 aa      1.65452         1.46258       -0.163931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75861117     iterations=    15 aa     0.390290        0.916244        -2.24826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28772935     iterations=     9 aa     -1.40998         1.08200        -1.06766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34396155     iterations=    14 aa     0.389392E-01   -0.554154       -0.787929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29800406     iterations=    17 aa     -2.33152         1.90168        0.389664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34735630     iterations=     6 aa     0.558042        -1.75845        0.469558    
guidesymopt> BEST orientation guidesym value     -20.89119164     for aa     -2.313183731        0.4682023568       -0.9777463383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5790264     RMS=    0.6136735056E-02
guidesymcheck> mean and sd:         0.4388449712        0.3645738475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7771070130        1.7771070130       -3.8240828791
guidesymcheck> mean and sd:         0.4578893917        0.4057637452 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6843200611        2.0025208848       -3.1477287463
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11832 E=    -120.112023484602     steps=  121 RMS= 0.70527E-02 Markov E=    -120.579026431788     t=      724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11833 E=    -119.357277554227     steps=  133 RMS= 0.59854E-02 Markov E=    -120.579026431788     t=      724.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11834 E=    -118.501321669731     steps=  117 RMS= 0.79281E-02 Markov E=    -120.579026431788     t=      724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11835 E=    -119.977862362845     steps=  103 RMS= 0.64248E-02 Markov E=    -120.579026431788     t=      724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11836 E=    -120.306477996863     steps=  107 RMS= 0.66041E-02 Markov E=    -120.579026431788     t=      724.9
guidesymopt> initial guidesym value for identity orientation=    -20.24137980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32298949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39843039     iterations=     6 aa     0.951962        0.630120        -2.14466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79841303     iterations=    12 aa     -2.13009        0.947747        0.471221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79841303     iterations=    13 aa     -1.90769        -2.32958         1.34940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29987837     iterations=    12 aa    -0.401280E-01     1.26667        0.116648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08672649     iterations=     9 aa     0.971691        -2.71275       -0.644323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79841303     iterations=    15 aa    -0.134195       -0.948786        -1.55469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23855058     iterations=     7 aa    -0.477480        0.466382E-01    -1.51019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23203648     iterations=     9 aa      1.12928        -2.42189        0.144229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83235229     iterations=    16 aa      2.38015        0.103696E-01   -0.687497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44267328     iterations=     7 aa    -0.721014E-01   -0.584883E-01   -0.890261    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32298949     iterations=     9 aa      1.09908       -0.604797        -2.21817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44267328     iterations=    12 aa    -0.502598E-01   -0.748159E-01   -0.295212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21208644     iterations=     7 aa      2.07905       -0.991053        -2.00177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33929001     iterations=    14 aa     0.940120       -0.824297         1.17672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29343528     iterations=    21 aa     0.471253        0.337318       -0.899411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19736665     iterations=    10 aa    -0.229643E-01     1.54483       -0.761966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79841303     iterations=    13 aa     -2.12238        0.961583        0.464478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41218136     iterations=     9 aa      1.48046        -1.23663        0.150833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83235229     iterations=    19 aa    -0.953512        0.135234        -1.53244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79841303     iterations=    21 aa     -2.43564        0.117742        0.820660    
guidesymopt> BEST orientation guidesym value     -21.32298949     for aa      1.099082958       -0.6047971168        -2.218166055     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3064780     RMS=    0.6604109607E-02
guidesymcheck> mean and sd:         0.3681346505        0.3126491274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3786561674        0.3206111170 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11837 E=    -119.331727595617     steps=   83 RMS= 0.72114E-02 Markov E=    -120.306477996863     t=      725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11838 E=    -119.554681633966     steps=  158 RMS= 0.66461E-02 Markov E=    -120.306477996863     t=      725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11839 E=    -120.304862888533     steps=   70 RMS= 0.66199E-02 Markov E=    -120.306477996863     t=      725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11840 E=    -120.277112582542     steps=   71 RMS= 0.51287E-02 Markov E=    -120.304862888533     t=      725.1
guidesymopt> initial guidesym value for identity orientation=    -20.20370120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41093413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26611208     iterations=     9 aa      1.21535        0.811943        -1.59867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15081529     iterations=     8 aa     0.544366         1.54743        -1.27892    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43920642     iterations=     7 aa     -2.46677        0.987711        0.367763    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63858468     iterations=    15 aa     0.178134        -2.26250       -0.587562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99708200     iterations=    10 aa     -1.53605        0.547062        0.360468    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72129283     iterations=    18 aa      1.02304        0.616556         2.59975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98256698     iterations=    18 aa      2.21081        -1.56867       -0.311862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63858468     iterations=    11 aa     0.303752         1.02415        -1.65765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22956453     iterations=     7 aa    -0.595822        -2.51384        0.189671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41093413     iterations=     8 aa    -0.712168E-01   -0.554993E-01    -1.03075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13385593     iterations=    15 aa      1.95215         1.85875        0.564788E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99708200     iterations=     7 aa    -0.537790        -1.84317        -1.92862    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33223771     iterations=    13 aa     0.489693        -2.36534         1.12150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36365379     iterations=    10 aa    -0.784010        -1.09477       -0.687467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72129283     iterations=    10 aa    -0.136503         2.37555       -0.644412    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33223771     iterations=    16 aa      1.44414        -2.22019         1.40457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46653256     iterations=    25 aa      1.54816        0.807879        0.923800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18837322     iterations=     7 aa     0.706415         1.21599         1.62067    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33223771     iterations=     9 aa     -2.23955       -0.211219       -0.715972    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33223771     iterations=     9 aa    -0.487343         1.16478         2.22415    
guidesymopt> BEST orientation guidesym value     -21.33223771     for aa      1.444137579        -2.220189988         1.404572802     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2771126     RMS=    0.5128720164E-02
guidesymcheck> mean and sd:         0.3784589032        0.3308844887 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3629627037        0.3133524545 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11841 E=    -120.239683272128     steps=   66 RMS= 0.64444E-02 Markov E=    -120.277112582542     t=      725.2
guidesymopt> initial guidesym value for identity orientation=    -20.22204879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60413782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25048129     iterations=    12 aa      1.29883        -1.06971       -0.902194    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18664114     iterations=    20 aa      1.12609       -0.448234        -2.00065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46339133     iterations=    18 aa     -1.12177       -0.661132         2.69014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69667287     iterations=    19 aa     -2.29537        0.335243        0.639050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15225042     iterations=    10 aa     -1.73038        0.990566       -0.789514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60413782     iterations=    12 aa      2.08188        0.852470       -0.455947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36304314     iterations=    15 aa      1.70761        -2.69971       -0.646860E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36304314     iterations=    12 aa      3.10249        0.383694       -0.102665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18984312     iterations=    15 aa      1.50830         1.34817       -0.551335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01637127     iterations=    19 aa     -1.17484         1.70697        -1.01575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46339133     iterations=     8 aa     0.330646E-02    0.955601        -1.15275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18984312     iterations=     6 aa      2.21071        0.312001        -1.24623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69667287     iterations=     8 aa    -0.824956E-01     2.37702       -0.818009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25048129     iterations=    15 aa     0.304026         2.20278         2.14659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08355816     iterations=    11 aa     -1.54688        0.677401        -2.03922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93294347     iterations=     8 aa      1.73589         2.15111       -0.177026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69667287     iterations=    13 aa     0.987600       -0.323944E-02     1.38000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36304314     iterations=     9 aa     0.670283E-01   -0.460075E-01     2.10527    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18664114     iterations=     8 aa     -1.26263        -1.74948        0.248808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69667287     iterations=    13 aa     -1.49301        -2.62794         1.42770    
guidesymopt> BEST orientation guidesym value     -21.18664114     for aa     -1.262630305        -1.749483511        0.2488076693     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2396833     RMS=    0.6444414977E-02
guidesymcheck> mean and sd:         0.4023980750        0.3817918807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5675941514        1.5675941514       -3.2556542002
guidesymcheck> mean and sd:         0.4143562896        0.4415136167 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.8158056226        2.5541662848       -3.5024414630
      28        2.3143708897        2.5183432459       -2.5268497451
guidesymcheck> suggest replacing atom       28 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11842 E=     -119.7267462030 steps=   78 RMS= 0.73601E-02                               t=      725.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11843 E=     -119.8635166763 steps=  116 RMS= 0.76173E-02                               t=      725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11844 E=    -119.789575439485     steps=  157 RMS= 0.79823E-02 Markov E=    -120.239683272128     t=      725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11845 E=    -119.659343815730     steps=   67 RMS= 0.42860E-02 Markov E=    -120.239683272128     t=      725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11846 E=    -120.297712083125     steps=   71 RMS= 0.55749E-02 Markov E=    -120.239683272128     t=      725.5
guidesymopt> initial guidesym value for identity orientation=    -20.44262164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71712569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42979720     iterations=    12 aa      1.56787        0.390991E-01    0.123671    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82135545     iterations=     8 aa      1.00759        0.385992         2.07685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31545123     iterations=     6 aa    -0.426089        0.603837         2.18898    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.55929240     iterations=    14 aa    -0.249705        -2.27161        0.803449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04959515     iterations=     9 aa     -1.51729         1.01022         2.12086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42979720     iterations=    13 aa     0.891775         1.64339         1.69526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47759198     iterations=    10 aa     -3.16155       -0.175185        0.326418E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23643660     iterations=    12 aa     0.676593        -1.21473        -1.55179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47759198     iterations=    13 aa    -0.360618E-01    0.196893E-02    -1.59976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82135545     iterations=    13 aa     -1.32999         1.84243       -0.196882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82135545     iterations=    16 aa     0.353989       -0.827701       -0.759975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04959515     iterations=     6 aa      1.81479       -0.281207        -2.14520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82135545     iterations=    15 aa    -0.432694         2.31193       -0.646239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36112313     iterations=    12 aa     -1.06103       -0.903164       -0.992098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71712569     iterations=    14 aa    -0.829481       -0.212594       -0.835188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22926301     iterations=    17 aa      2.67934        0.973731E-01    -1.32322    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.55929240     iterations=    10 aa      1.09823       -0.614234        -2.24584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82135545     iterations=    26 aa    -0.240522        -1.01882        -1.92874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17171776     iterations=    16 aa    -0.552508        -2.68765        -1.75266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34221444     iterations=    17 aa     -1.01168         1.65511         1.85355    
guidesymopt> BEST orientation guidesym value     -21.55929240     for aa      1.098227868       -0.6142336571        -2.245841697     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2977121     RMS=    0.5574911132E-02
guidesymcheck> mean and sd:         0.3568118984        0.3876680433 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6668145601        1.6668145601       -3.5010889204
guidesymcheck> mean and sd:         0.3432892039        0.3566782081 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.4282879030        1.5924811360       -3.1267224297
      15        1.4896906947        2.4810754523       -3.2050916775
guidesymcheck> suggest replacing atom       15 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11847 E=     -119.7604436211 steps=   72 RMS= 0.79746E-02                               t=      725.6
guidesymcheck> suggest replacing atom       34 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11848 E=     -120.2322900358 steps=   78 RMS= 0.57432E-02                               t=      725.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11849 E=    -119.455059752579     steps=   84 RMS= 0.64570E-02 Markov E=    -120.297712083125     t=      725.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11850 E=    -119.681015342519     steps=   66 RMS= 0.79460E-02 Markov E=    -120.297712083125     t=      725.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11851 E=    -120.298472993031     steps=   61 RMS= 0.59215E-02 Markov E=    -120.297712083125     t=      725.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11852 E=    -119.276193787348     steps=  100 RMS= 0.75916E-02 Markov E=    -120.298472993031     t=      725.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11853 E=    -119.052153629398     steps=  107 RMS= 0.77770E-02 Markov E=    -120.298472993031     t=      725.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11854 E=    -120.297798237501     steps=   85 RMS= 0.65081E-02 Markov E=    -120.298472993031     t=      725.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11855 E=    -120.476776580864     steps=   98 RMS= 0.46160E-02 Markov E=    -120.297798237501     t=      726.0
guidesymopt> initial guidesym value for identity orientation=    -20.53756174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67852103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06082398     iterations=    12 aa      1.70211         1.03909        0.663478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64175640     iterations=     5 aa    -0.228659       -0.914866        -1.76515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20559291     iterations=     9 aa    -0.630578        -2.22095        -1.45721    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24926586     iterations=    12 aa     -1.38690        -1.62431        0.132851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45643514     iterations=    11 aa     -1.95892        0.951846        -1.63587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67852103     iterations=    11 aa      2.41334       -0.406454       -0.747650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58958526     iterations=    13 aa     -1.74689        -2.62688        0.648530E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58958526     iterations=    10 aa     0.454651E-01   -0.110610E-01     1.34268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64175640     iterations=    13 aa     0.671413E-01   -0.865171        -1.16654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19822009     iterations=     7 aa      1.66162         1.12014         1.48740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17934734     iterations=    10 aa     -1.59006        -1.27744        0.991882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57595491     iterations=    11 aa     -1.21991       -0.213171E-01     1.78600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64175640     iterations=    32 aa     0.954087        0.125095         1.87848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67852103     iterations=    13 aa    -0.810845        0.801080        -2.55901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64175640     iterations=    14 aa     0.872315       -0.146003         1.33056    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24926586     iterations=    11 aa     -2.09994       -0.600687       -0.548672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19012796     iterations=    13 aa      1.34265        0.308072        0.733806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17988043     iterations=     7 aa     -2.26567        0.862939        0.625623E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57595491     iterations=    12 aa    -0.450138E-01    -2.18546       -0.719800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18323425     iterations=    13 aa      1.74516       -0.657411         1.91173    
guidesymopt> BEST orientation guidesym value     -21.24926586     for aa     -2.099944374       -0.6006872801       -0.5486719857     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4767766     RMS=    0.4615987847E-02
guidesymcheck> mean and sd:         0.4078198712        0.4418131717 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.4777641333        2.4777641333       -3.1440752045
guidesymcheck> mean and sd:         0.4065264492        0.4025263596 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11856 E=    -119.705307914913     steps=  123 RMS= 0.77461E-02 Markov E=    -120.476776580864     t=      726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11857 E=    -120.451682518207     steps=  100 RMS= 0.67889E-02 Markov E=    -120.476776580864     t=      726.1
guidesymopt> initial guidesym value for identity orientation=    -20.38040162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39322434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12205598     iterations=     9 aa      1.32122       -0.936398       -0.809988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12205598     iterations=    10 aa     -1.57442        0.142825        0.126365E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60070692     iterations=    17 aa      1.12970        -1.53186        0.375719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27666130     iterations=    21 aa     0.710700        0.137096         1.26616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52528532     iterations=     7 aa     -1.03920        0.456204         1.04817    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76905384     iterations=    10 aa     0.833526       -0.207052         1.18135    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56391211     iterations=    22 aa     -2.94053         1.49655         1.50038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52528532     iterations=    12 aa     0.375760        -2.06675       -0.480527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24787422     iterations=    21 aa      2.08317       -0.343737         2.63064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52528532     iterations=     9 aa    -0.338568        -2.16334       -0.870227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10673102     iterations=    12 aa     0.610806        0.189078        -1.47643    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76905384     iterations=    10 aa     0.802648       -0.267648         1.03440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56391211     iterations=    11 aa    -0.697322       -0.689296        0.397722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93587452     iterations=     7 aa    -0.507922        -1.23014         1.09608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10673102     iterations=    23 aa     0.772573       -0.286507        -2.72479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24787422     iterations=    10 aa     -1.60879       -0.210234        -1.84789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24787422     iterations=     9 aa     -1.68722       -0.360593E-01    -2.00919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52528532     iterations=    22 aa    -0.914173        0.618683        0.724723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07865061     iterations=     9 aa     -1.26403        0.417123       -0.637104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52528532     iterations=    11 aa      2.36043        0.362868         1.30187    
guidesymopt> BEST orientation guidesym value     -20.76905384     for aa     0.8335262913       -0.2070522665         1.181352774     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4516825     RMS=    0.6788947703E-02
guidesymcheck> mean and sd:         0.4289634688        0.2754898009 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4642917351        0.3236879399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11858 E=    -119.515868869279     steps=  146 RMS= 0.65844E-02 Markov E=    -120.451682518207     t=      726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11859 E=    -119.782743790785     steps=   73 RMS= 0.56912E-02 Markov E=    -120.451682518207     t=      726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11860 E=    -119.717734056070     steps=  100 RMS= 0.67494E-02 Markov E=    -120.451682518207     t=      726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11861 E=    -119.580236305097     steps=  129 RMS= 0.78616E-02 Markov E=    -120.451682518207     t=      726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11862 E=    -119.325883782226     steps=   86 RMS= 0.59029E-02 Markov E=    -120.451682518207     t=      726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11863 E=    -120.035069322425     steps=  112 RMS= 0.67814E-02 Markov E=    -120.451682518207     t=      726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11864 E=    -120.353145397513     steps=   61 RMS= 0.62704E-02 Markov E=    -120.451682518207     t=      726.6
guidesymopt> initial guidesym value for identity orientation=    -20.51922280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17058761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68542045     iterations=    12 aa    -0.252550       -0.886664         1.30325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62119316     iterations=    15 aa    -0.512743        0.940596       -0.225478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06097315     iterations=    10 aa     0.916108         1.32729        0.499123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62119316     iterations=    15 aa     -3.10066       -0.579255        -1.68944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02436888     iterations=     8 aa    -0.355060        0.585781        -1.77781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27357380     iterations=    13 aa     -1.28457        0.909689       -0.493586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51569379     iterations=     8 aa     -1.29882         2.33257       -0.441181E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51569379     iterations=    13 aa     -2.69382        0.621635        0.462087    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17058761     iterations=     9 aa      1.14498       -0.365920        -1.84396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68542045     iterations=     9 aa     0.938927         2.16444        0.574131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31964717     iterations=    14 aa      1.39764         2.36764        -1.45848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68542045     iterations=     9 aa      2.37830       -0.120978       -0.651953    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17058761     iterations=    20 aa    -0.574781        -2.12916        0.684836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22016002     iterations=    10 aa    -0.612871        -1.43680       -0.698972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14862237     iterations=     9 aa     0.635272        -2.20512        -1.68694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52664147     iterations=     9 aa     0.164941E-01    0.124686E-01     2.70905    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17058761     iterations=    12 aa      1.12375       -0.113217        -1.47692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62119316     iterations=     8 aa    -0.962124        0.535207        0.791035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68542045     iterations=     8 aa      2.37687       -0.101543       -0.644282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68542045     iterations=    11 aa      1.95601         1.18975       -0.515939E-01
guidesymopt> BEST orientation guidesym value     -21.17058761     for aa      1.123754729       -0.1132165469        -1.476921868     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3531454     RMS=    0.6270407188E-02
guidesymcheck> mean and sd:         0.4328661149        0.4437366754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0134019339        2.0134019339       -3.3407959977
guidesymcheck> mean and sd:         0.4238645013        0.4426073657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.3264907669        3.0689268428       -3.3513013834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11865 E=    -120.379013654091     steps=   67 RMS= 0.62556E-02 Markov E=    -120.353145397513     t=      726.7
guidesymopt> initial guidesym value for identity orientation=    -20.46928133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47378396    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.40834377     iterations=    14 aa    -0.545456         1.18963         2.29851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45440723     iterations=    12 aa      1.21297        -1.67617        0.239013E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20042110     iterations=    12 aa     0.729613        -1.64061        -1.51743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57247248     iterations=    24 aa    -0.988765        0.642438E-01    -1.22855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50985309     iterations=     7 aa     0.358624         2.45516        -1.18790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19526449     iterations=     9 aa     -1.54037         1.03970       -0.555724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47378396     iterations=     7 aa      3.12527        0.323723       -0.167278E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45440723     iterations=    19 aa     -1.30483        -1.02416         2.78563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15932229     iterations=     6 aa     0.617610        0.789236E-01    0.421909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49514620     iterations=    12 aa     0.431007         2.37366        0.506898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20042110     iterations=    13 aa      1.34096       -0.879595       -0.665523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19930453     iterations=    10 aa    -0.483582        -2.54968        0.224328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45440723     iterations=    19 aa      1.32060        -1.59476        0.104056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21393895     iterations=    13 aa     -1.91113       -0.260461        0.262048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22073504     iterations=    10 aa     0.232653       -0.657398        -2.81912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45440723     iterations=    11 aa     0.224610        -2.11527       -0.607571    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.40834377     iterations=    13 aa    -0.119335         1.15218         1.73632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22455666     iterations=     7 aa     0.967517         1.54228       -0.313417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72273893     iterations=    13 aa     0.345057       -0.757170       -0.550535    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40834377     iterations=    11 aa     -1.78884        -1.18357       -0.151138    
guidesymopt> BEST orientation guidesym value     -21.40834377     for aa    -0.5454563969         1.189626423         2.298512045     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3790137     RMS=    0.6255596844E-02
guidesymcheck> mean and sd:         0.4047138793        0.4579939868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8214840481        1.8214840481       -3.3537177077
guidesymcheck> mean and sd:         0.3544123722        0.3498128044 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11866 E=    -120.379308435814     steps=   66 RMS= 0.62261E-02 Markov E=    -120.379013654091     t=      726.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11867 E=    -120.406420099383     steps=   90 RMS= 0.77006E-02 Markov E=    -120.379308435814     t=      726.8
guidesymopt> initial guidesym value for identity orientation=    -20.39209777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56992463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53029358     iterations=    12 aa     0.307295       -0.771452       -0.604629    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56992463     iterations=     9 aa     0.309533        -1.16026         2.24645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53029358     iterations=    12 aa     0.772484       -0.341123        0.858004    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56992463     iterations=    23 aa      2.28072       -0.733579       -0.952252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40305505     iterations=    15 aa     0.958273        -1.82711       -0.200290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40305505     iterations=    13 aa     -1.29687        -2.04102        -1.36352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46802671     iterations=    19 aa    -0.665968E-01   -0.250738E-01    -2.86329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40305505     iterations=     6 aa    -0.777273        -2.15761        -1.15558    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11170081     iterations=    12 aa    -0.520388E-02     2.09857        0.630959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97444688     iterations=     8 aa     -2.47102         1.02895       -0.178006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94612357     iterations=    13 aa     0.586691       -0.432562         1.78191    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32230525     iterations=    14 aa     -1.29557        0.471983         1.47264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94055214     iterations=     9 aa    -0.353288       -0.106457       -0.685657    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10932240     iterations=     8 aa    -0.648110         1.19560         2.38535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56992463     iterations=    12 aa    -0.998382        0.545240E-01    -1.19748    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56992463     iterations=    11 aa      1.61678         1.50935        0.173671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53029358     iterations=    14 aa     0.876924       -0.136633         1.34689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37829871     iterations=     8 aa     -1.87446        -1.81366         1.30325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56992463     iterations=     8 aa    -0.251620       -0.985269         1.33666    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10932240     iterations=    23 aa    -0.161691        -2.26223        0.882363    
guidesymopt> BEST orientation guidesym value     -21.10932240     for aa    -0.6481095840         1.195599495         2.385351194     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4064201     RMS=    0.7700627198E-02
guidesymcheck> mean and sd:         0.4401146824        0.4422653509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7800233243        1.7800233243       -3.2778841598
guidesymcheck> mean and sd:         0.4296704491        0.4497814309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.5305761553        3.4577110129       -3.3416628468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11868 E=    -120.424751790759     steps=  105 RMS= 0.77946E-02 Markov E=    -120.406420099383     t=      726.9
guidesymopt> initial guidesym value for identity orientation=    -20.35476307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85544826    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04868599     iterations=    12 aa     -1.59375       -0.824212         1.11451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23070001     iterations=    26 aa    -0.891663        0.453716         1.55144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36339828     iterations=    19 aa     0.819367        -1.31504         1.57000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57199807     iterations=     9 aa      1.24372        -1.61216        0.697996E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85544826     iterations=    14 aa     -2.22438        0.716088        0.508575    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85544826     iterations=    15 aa     0.943342       -0.375585E-01     1.43068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49730140     iterations=     8 aa     0.937051         2.03880        0.641012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57199807     iterations=    19 aa     -2.50990        -1.25151        -1.71472    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14215286     iterations=     8 aa      1.28243        0.835072        -1.85687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49730140     iterations=     9 aa     0.601090         2.21439        0.814836    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85544826     iterations=    11 aa     0.104680E-01   -0.940754        -1.40488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13820770     iterations=     7 aa    -0.520945        0.199409       -0.733780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45803017     iterations=    15 aa     -2.51010        0.984248        0.436464    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05451218     iterations=    11 aa     -2.28827        0.634702        -1.06526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36339828     iterations=    16 aa      2.20385       -0.302326        -1.72996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05660624     iterations=    10 aa      1.16523        -2.24975        -1.23950    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05451218     iterations=    23 aa     0.793758        -2.35872         1.24973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02152415     iterations=     6 aa      2.02962        -1.95917       -0.148182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99441648     iterations=    23 aa     0.210438        0.479951        0.334848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45803017     iterations=    10 aa     -2.79368        0.750659E-01    0.625720    
guidesymopt> BEST orientation guidesym value     -21.05451218     for aa     -2.288269395        0.6347017191        -1.065258205     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4247518     RMS=    0.7794605365E-02
guidesymcheck> mean and sd:         0.4249422386        0.3875955342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.0286197037        2.0286197037       -2.7845582229
guidesymcheck> mean and sd:         0.4185326023        0.3874011638 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.7068276790        2.0875914642       -3.2140581875
      37        2.1713532196        2.2493044954       -3.1645144905
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11869 E=     -119.5242915973 steps=   59 RMS= 0.66252E-02                               t=      727.0
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11870 E=     -119.3671403946 steps=   77 RMS= 0.69291E-02                               t=      727.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11871 E=    -118.299597247170     steps=  174 RMS= 0.74896E-02 Markov E=    -120.424751790759     t=      727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11872 E=    -119.444275110657     steps=  128 RMS= 0.62482E-02 Markov E=    -120.424751790759     t=      727.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11873 E=    -120.418517944048     steps=   80 RMS= 0.77723E-02 Markov E=    -120.424751790759     t=      727.2
guidesymopt> initial guidesym value for identity orientation=    -20.32932312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95363041    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01701350     iterations=     7 aa     0.415023        0.943497        0.802881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10270860     iterations=    10 aa     -1.73521        -2.25211        -1.12966    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01701350     iterations=    22 aa    -0.748643        -2.06910        0.583636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10270860     iterations=    21 aa      1.50666         2.72096         1.20110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95363041     iterations=    16 aa     0.519079E-01   -0.953995        -1.43071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55172990     iterations=     8 aa      2.27701         1.16002         1.57419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08952044     iterations=    11 aa    -0.838573        0.887601       -0.495238    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01701350     iterations=    11 aa      1.36005        -2.24165         1.41164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10137712     iterations=     8 aa     -1.56346        0.995433       -0.450191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25738708     iterations=    14 aa    -0.506619       -0.344462       -0.648149E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14665122     iterations=    11 aa     0.184115        -2.10668       -0.175301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24466259     iterations=    10 aa    -0.749161         2.08071        0.554334    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01701350     iterations=    14 aa     -2.04709       -0.730105       -0.434042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08952044     iterations=    11 aa     0.729210E-01    -2.18116        -1.27059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55172990     iterations=    27 aa      1.65197        -1.22155        0.413576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04354892     iterations=     6 aa     0.591057       -0.896176        -1.82005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10270860     iterations=    17 aa    -0.838575       -0.722372         2.75663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99587864     iterations=    17 aa      1.72059        0.625361         1.67145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13839320     iterations=     8 aa     0.463928        -1.36799         1.22926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95363041     iterations=    15 aa    -0.859689         2.15036       -0.459998    
guidesymopt> BEST orientation guidesym value     -21.01701350     for aa     -2.047090297       -0.7301051369       -0.4340423178     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4185179     RMS=    0.7772324517E-02
guidesymcheck> mean and sd:         0.4334720431        0.3805173614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8482080502        1.8482080502       -2.7908369259
guidesymcheck> mean and sd:         0.4289695325        0.3795641966 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.6333473737        2.0382838477       -3.2065276697
      37        1.9177045557        2.0314212944       -3.1737681707
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11874 E=     -119.9033769961 steps=   85 RMS= 0.51693E-02                               t=      727.3
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11875 E=     -119.6929592115 steps=  129 RMS= 0.62590E-02                               t=      727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11876 E=    -119.692308215788     steps=   48 RMS= 0.63694E-02 Markov E=    -120.418517944048     t=      727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11877 E=    -119.906720799219     steps=  121 RMS= 0.69557E-02 Markov E=    -120.418517944048     t=      727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11878 E=    -120.016061324492     steps=  105 RMS= 0.71274E-02 Markov E=    -120.418517944048     t=      727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11879 E=    -120.425065474777     steps=   62 RMS= 0.70691E-02 Markov E=    -120.418517944048     t=      727.6
guidesymopt> initial guidesym value for identity orientation=    -20.33321234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93247756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56657623     iterations=    11 aa      2.09594         1.91829         1.71125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08724207     iterations=     8 aa      2.22008        0.955111        0.956227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07723513     iterations=     8 aa     -1.39665       -0.835518       -0.222871    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11671847     iterations=    15 aa      1.13055       -0.452439        -2.00749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15316652     iterations=    19 aa     0.251603         1.52377        -2.47763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22987070     iterations=    14 aa    -0.340520         2.16563       -0.178184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40641487     iterations=     7 aa     0.680778E-01   -0.147729E-01     1.41919    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22416350     iterations=     8 aa      1.42662       -0.993848         1.42711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55353339     iterations=    11 aa    -0.930219       -0.358906       -0.424407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26088720     iterations=     9 aa     0.301390       -0.949778        0.821423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22987070     iterations=     8 aa    -0.132441       -0.976659       -0.825962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55353339     iterations=    21 aa      1.66781        -2.14238        -1.46071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93247756     iterations=    10 aa     -2.16993        -1.69653         1.24881    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11671847     iterations=    10 aa    -0.253052        -2.25163        0.817923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93247756     iterations=    15 aa     -2.42518       -0.760149         1.02079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20140585     iterations=    10 aa      1.35158         1.14552       -0.859106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40641487     iterations=    13 aa      2.90473        -1.33684       -0.483413E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11671847     iterations=    14 aa    -0.712801        -2.08448        0.582530    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11671847     iterations=    17 aa     -2.23145       -0.198792       -0.734154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55353339     iterations=    15 aa     0.164306        -1.19298         1.99898    
guidesymopt> BEST orientation guidesym value     -21.11671847     for aa      1.130549143       -0.4524389490        -2.007485782     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4250655     RMS=    0.7069102749E-02
guidesymcheck> mean and sd:         0.4059168383        0.3483139978 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5060891965        1.5060891965       -3.1665571142
      30        1.5206849756        1.5206849756       -3.2145288098
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11880 E=     -119.7160290844 steps=  126 RMS= 0.75669E-02                               t=      727.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11881 E=     -119.8408709238 steps=   74 RMS= 0.69614E-02                               t=      727.7
guidesymcheck> mean and sd:         0.4277513175        0.3825714424 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.6342740572        3.0173820895       -3.4841747099
      61        1.8194852696        2.0154259629       -3.0266911594
guidesymcheck> suggest replacing atom       61 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11882 E=     -120.8486651998 steps=   76 RMS= 0.63316E-02                               t=      727.8
guidesymcheck> suggest replacing atom       47 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11883 E=     -119.2649222645 steps=   74 RMS= 0.47282E-02                               t=      727.8
guidesymcheck> new minimum improves the energy from     -120.4250655     to     -120.8486652    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11884 E=    -120.849165227233     steps=   56 RMS= 0.67382E-02 Markov E=    -120.848665199783     t=      727.8
guidesymopt> initial guidesym value for identity orientation=    -20.21433875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86894735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09382972     iterations=     9 aa      1.56425       -0.983029         2.01074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52981076     iterations=    12 aa      2.32949       -0.783079       -0.952399    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93669146     iterations=     7 aa     0.603058        0.809094        0.367442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52981076     iterations=    11 aa      1.85782         1.27352       -0.264236E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05517557     iterations=    15 aa     0.642897        0.176314        -2.20684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94741133     iterations=    14 aa      2.27789        0.383187        0.724260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08333749     iterations=    12 aa    -0.775087        -1.38584       -0.840676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52981076     iterations=    16 aa      2.19044        0.628564       -0.368344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96814194     iterations=     7 aa      1.13761        -1.20277        0.538569    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93669146     iterations=    11 aa     -2.27238        0.810573        -1.16129    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93669146     iterations=    13 aa     0.981835        -1.19370        -2.81742    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93669146     iterations=    16 aa     0.162672         1.06842         1.25559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13254994     iterations=     8 aa      1.29924         1.99936       -0.938824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09382972     iterations=     9 aa      2.22253       -0.425119        -1.99126    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93669146     iterations=    11 aa     -2.24203       -0.116382       -0.771360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00458045     iterations=    12 aa    -0.300392        0.344036         2.41560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52981076     iterations=    13 aa     -1.20474         2.43274         1.27579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52981076     iterations=    17 aa      1.96407        -1.85037        -1.26270    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93669146     iterations=    12 aa     -2.26192       -0.264012E-02   -0.825113    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93669146     iterations=    10 aa    -0.997776         1.12778         2.74714    
guidesymopt> BEST orientation guidesym value     -20.93669146     for aa     -2.242026082       -0.1163823990       -0.7713604522     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8491652     RMS=    0.6738213492E-02
guidesymcheck> mean and sd:         0.4541949523        0.4094442503 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.7820487549        1.7820487549       -3.4865758265
      61        1.8579043129        1.8579043129       -3.1109194453
guidesymcheck> suggest replacing atom       61 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11885 E=     -120.8479553562 steps=   38 RMS= 0.71984E-02                               t=      727.9
guidesymcheck> suggest replacing atom       47 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11886 E=     -119.1270726915 steps=   59 RMS= 0.72153E-02                               t=      727.9
guidesymcheck> mean and sd:         0.4260643627        0.3747146630 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6400650202        1.9408538234       -3.0109048130
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11887 E=    -119.472326007536     steps=   90 RMS= 0.73684E-02 Markov E=    -120.849165227233     t=      728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11888 E=    -120.829688847895     steps=   82 RMS= 0.76778E-02 Markov E=    -120.849165227233     t=      728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11889 E=    -120.757122166728     steps=  114 RMS= 0.75282E-02 Markov E=    -120.849165227233     t=      728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11890 E=    -120.720068195296     steps=   84 RMS= 0.69148E-02 Markov E=    -120.849165227233     t=      728.1
guidesymopt> initial guidesym value for identity orientation=    -20.09803217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28011926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60319883     iterations=    10 aa    -0.492732E-01     1.14329         1.60619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28011926     iterations=    11 aa     0.955005        0.401169         2.21642    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89386297     iterations=    15 aa      1.52255       -0.164712       -0.310031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90851694     iterations=    12 aa     -2.20975       -0.514866         1.25874    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60319883     iterations=    20 aa     -1.65153        -1.34807       -0.482757E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60319883     iterations=    29 aa     -2.28532        0.541823        -1.06251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70083184     iterations=     6 aa      1.34913         2.02421         1.43219    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60319883     iterations=    10 aa     -2.22071       -0.178442       -0.740883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04839732     iterations=    14 aa     0.497808         1.31043        -2.02489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90851694     iterations=    10 aa    -0.600482E-01     2.12526       -0.903337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18091805     iterations=    11 aa     0.701651        0.340725         1.70378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00930369     iterations=     8 aa     -1.93578         1.47739         1.16727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15472746     iterations=    10 aa    -0.669226         2.42225        0.894495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28011926     iterations=     8 aa      2.01216         2.04700        -1.24543    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60319883     iterations=     5 aa      1.03996        0.192419       -0.987724    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60319883     iterations=    14 aa     -1.14413         2.85775        -1.60180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60319883     iterations=    11 aa     0.630581        0.795240        0.319297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00930369     iterations=    15 aa     -1.58959         1.72882         1.00655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35767511     iterations=    12 aa     0.700007E-01     1.27920       -0.821576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35767511     iterations=    13 aa     -1.19890        0.582371         1.20217    
guidesymopt> BEST orientation guidesym value     -20.60319883     for aa     -1.144133575         2.857747769        -1.601804014     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7200682     RMS=    0.6914777009E-02
guidesymcheck> mean and sd:         0.4724478132        0.4117053955 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.8552564426        1.8552564426       -3.1623603211
      35        1.8569917589        1.8569917589       -3.7590136001
guidesymcheck> suggest replacing atom       35 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11891 E=     -120.7027219884 steps=   41 RMS= 0.76653E-02                               t=      728.2
guidesymcheck> suggest replacing atom       61 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11892 E=     -119.6511695535 steps=   98 RMS= 0.75009E-02                               t=      728.2
guidesymcheck> mean and sd:         0.5131222486        0.5473010237 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      15        2.2280605249        3.3332006218       -3.4927435295
      37        2.4693080991        2.6960306314       -3.1167909225
      47        2.6655952391        3.6177264468       -3.2349698137
guidesymcheck> suggest replacing atom       47 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11893 E=     -119.8316516556 steps=   92 RMS= 0.73366E-02                               t=      728.3
guidesymcheck> suggest replacing atom       15 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11894 E=     -119.2038816656 steps=  102 RMS= 0.62952E-02                               t=      728.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11895 E=    -118.864296891919     steps=  155 RMS= 0.75156E-02 Markov E=    -120.720068195296     t=      728.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11896 E=    -120.591296219547     steps=   92 RMS= 0.77062E-02 Markov E=    -120.720068195296     t=      728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11897 E=    -120.775763154708     steps=   56 RMS= 0.68826E-02 Markov E=    -120.720068195296     t=      728.5
guidesymopt> initial guidesym value for identity orientation=    -20.00986739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57601330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39502231     iterations=     9 aa      1.99507         1.02156       -0.147553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27168981     iterations=    20 aa     0.109218         1.10051        -1.17643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01669014     iterations=     9 aa    -0.690129        -1.74614       -0.515762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84291544     iterations=    17 aa    -0.230020       -0.985974       -0.111622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27168981     iterations=    12 aa     -3.03525       -0.570139        -1.64202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80631125     iterations=     9 aa    -0.463641E-01     1.51640        0.504084E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57601330     iterations=     9 aa     0.994140        0.125807         1.79443    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57601330     iterations=    10 aa      1.01641        0.289271         2.06809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89829557     iterations=    10 aa      1.78163        0.563024        -1.40918    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57601330     iterations=    14 aa     -2.44124       -0.921737         1.11751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89641867     iterations=     8 aa    -0.551179        0.599327E-01   -0.330148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39502231     iterations=    18 aa     0.102551        -1.07900         1.94271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39502231     iterations=    18 aa     0.409029        -1.12855         2.38744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32677381     iterations=    14 aa     -1.60930       -0.303576         2.23319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02567953     iterations=    15 aa     0.729416       -0.110258        -2.95058    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57601330     iterations=    14 aa     0.930423       -0.108479         1.35065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21914102     iterations=    20 aa    -0.382170         1.56832         1.74700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89829557     iterations=    10 aa    -0.120130        -1.49572        0.365908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32677381     iterations=    21 aa    -0.860444        0.922083        0.580576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39502231     iterations=    13 aa    -0.755174       -0.497628       -0.494185E-01
guidesymopt> BEST orientation guidesym value     -20.57601330     for aa      1.016412774        0.2892708426         2.068093670     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7757632     RMS=    0.6882571602E-02
guidesymcheck> mean and sd:         0.5129952444        0.4053131680 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.8723626587        1.8723626587       -3.3941282800
       1        1.8796733424        1.8796733424       -3.4955441031
guidesymcheck> suggest replacing atom        1 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11898 E=     -120.1989023060 steps=   55 RMS= 0.49941E-02                               t=      728.6
guidesymcheck> suggest replacing atom       47 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11899 E=     -121.0811833294 steps=   71 RMS= 0.67448E-02                               t=      728.6
guidesymcheck> mean and sd:         0.5131710372        0.3588153521 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.7757632     to     -121.0811833    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11900 E=    -119.998170079611     steps=  121 RMS= 0.63240E-02 Markov E=    -121.081183329354     t=      728.7
guidesymopt> initial guidesym value for identity orientation=    -20.09311986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17849057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82874767     iterations=     8 aa    -0.247292        -1.19358       -0.150092    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65298488     iterations=    14 aa      1.01496        0.656423         2.50415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17001778     iterations=    10 aa     -1.10286        -1.58070        0.197779    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65298488     iterations=     5 aa     -2.27314        -1.43617         1.24394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82805665     iterations=     9 aa      1.13740         1.20100         1.22910    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65298488     iterations=    11 aa     0.859680       -0.307540        0.845115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73488980     iterations=     6 aa    -0.711335         1.03969        -1.80388    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65298488     iterations=    13 aa    -0.407077        -1.02087        -2.12375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82359982     iterations=     9 aa      1.58252        -1.11636        0.634136E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43605301     iterations=    15 aa     0.951817        0.356633       -0.611499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43605301     iterations=    12 aa     0.997946        -1.05606        -2.65766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32964549     iterations=     9 aa    -0.659052        0.706149        0.347377    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17849057     iterations=     5 aa     0.379729E-01   -0.482679E-01   -0.699839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27966149     iterations=     8 aa    -0.402145       -0.535173        -2.23398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82805665     iterations=    22 aa     0.223542        -2.33586         2.22161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94794743     iterations=     8 aa     0.715021         2.50023        -1.96280    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65298488     iterations=    20 aa     0.659494         2.41657        -1.02223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43605301     iterations=    16 aa      2.18836        -1.90557         1.56257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01798737     iterations=    13 aa     0.475123        0.715453         1.36634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01798737     iterations=    12 aa     0.720563       -0.543396        -1.70745    
guidesymopt> BEST orientation guidesym value     -20.65298488     for aa      1.014961199        0.6564234206         2.504154002     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0811833     RMS=    0.6323960140E-02
guidesymcheck> mean and sd:         0.4919264181        0.3760168757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4764351001        0.3723375553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6984448907        2.7048380850       -3.5489853524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11901 E=    -121.080892453783     steps=   56 RMS= 0.67133E-02 Markov E=    -121.081183329354     t=      728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11902 E=    -120.492327704480     steps=   63 RMS= 0.63949E-02 Markov E=    -121.080892453783     t=      728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11903 E=    -121.081437616298     steps=   68 RMS= 0.47113E-02 Markov E=    -121.080892453783     t=      728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11904 E=    -119.530450409979     steps=  111 RMS= 0.66501E-02 Markov E=    -121.081437616298     t=      728.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11905 E=    -120.648040283093     steps=   92 RMS= 0.67833E-02 Markov E=    -121.081437616298     t=      729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11906 E=    -121.081240133101     steps=   56 RMS= 0.50560E-02 Markov E=    -121.081437616298     t=      729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11907 E=    -119.859985146421     steps=  102 RMS= 0.67444E-02 Markov E=    -121.081240133101     t=      729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11908 E=    -119.650003400426     steps=  113 RMS= 0.62663E-02 Markov E=    -121.081240133101     t=      729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11909 E=    -120.071326535642     steps=   60 RMS= 0.64762E-02 Markov E=    -121.081240133101     t=      729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11910 E=    -119.964137886044     steps=   93 RMS= 0.62191E-02 Markov E=    -121.081240133101     t=      729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11911 E=    -120.580066098505     steps=   48 RMS= 0.63635E-02 Markov E=    -121.081240133101     t=      729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11912 E=    -120.078761916457     steps=  102 RMS= 0.68762E-02 Markov E=    -121.081240133101     t=      729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11913 E=    -120.332702056420     steps=   95 RMS= 0.60786E-02 Markov E=    -121.081240133101     t=      729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11914 E=    -118.986816158963     steps=   89 RMS= 0.76283E-02 Markov E=    -121.081240133101     t=      729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11915 E=    -120.034431160066     steps=   58 RMS= 0.74200E-02 Markov E=    -121.081240133101     t=      729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11916 E=    -119.622088309321     steps=  136 RMS= 0.72202E-02 Markov E=    -121.081240133101     t=      729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11917 E=    -120.769643372520     steps=  106 RMS= 0.58433E-02 Markov E=    -121.081240133101     t=      729.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11918 E=    -119.333502965909     steps=  124 RMS= 0.48960E-02 Markov E=    -121.081240133101     t=      729.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11919 E=    -120.505013998616     steps=  100 RMS= 0.79976E-02 Markov E=    -121.081240133101     t=      729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11920 E=    -119.925496561994     steps=   86 RMS= 0.78900E-02 Markov E=    -121.081240133101     t=      729.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11921 E=    -121.081124837855     steps=   56 RMS= 0.51946E-02 Markov E=    -121.081240133101     t=      729.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11922 E=    -121.080973445995     steps=   59 RMS= 0.63095E-02 Markov E=    -121.081124837855     t=      729.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11923 E=    -120.033586164689     steps=   89 RMS= 0.74346E-02 Markov E=    -121.080973445995     t=      729.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11924 E=    -121.080759424711     steps=   76 RMS= 0.69299E-02 Markov E=    -121.080973445995     t=      729.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11925 E=    -120.142007773388     steps=   69 RMS= 0.58934E-02 Markov E=    -121.080759424711     t=      730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11926 E=    -121.080803458935     steps=   51 RMS= 0.73257E-02 Markov E=    -121.080759424711     t=      730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11927 E=    -121.080690811201     steps=   60 RMS= 0.70931E-02 Markov E=    -121.080803458935     t=      730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11928 E=    -119.236998803394     steps=  123 RMS= 0.72099E-02 Markov E=    -121.080690811201     t=      730.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11929 E=    -119.238684860240     steps=  117 RMS= 0.61419E-02 Markov E=    -121.080690811201     t=      730.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11930 E=    -121.080647647269     steps=   55 RMS= 0.72689E-02 Markov E=    -121.080690811201     t=      730.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11931 E=    -120.194678294261     steps=   82 RMS= 0.67609E-02 Markov E=    -121.080647647269     t=      730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11932 E=    -121.081006861555     steps=   52 RMS= 0.62710E-02 Markov E=    -121.080647647269     t=      730.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11933 E=    -119.503695248143     steps=   86 RMS= 0.57976E-02 Markov E=    -121.081006861555     t=      730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11934 E=    -120.096253564530     steps=  116 RMS= 0.68026E-02 Markov E=    -121.081006861555     t=      730.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11935 E=    -120.397137162156     steps=   76 RMS= 0.66119E-02 Markov E=    -121.081006861555     t=      730.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11936 E=    -120.054236469248     steps=   65 RMS= 0.73622E-02 Markov E=    -121.081006861555     t=      730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11937 E=    -120.145170241550     steps=  101 RMS= 0.63893E-02 Markov E=    -121.081006861555     t=      730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11938 E=    -120.186014754451     steps=   70 RMS= 0.67128E-02 Markov E=    -121.081006861555     t=      730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11939 E=    -120.102183886727     steps=  134 RMS= 0.68451E-02 Markov E=    -121.081006861555     t=      730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11940 E=    -121.080188268558     steps=   82 RMS= 0.79990E-02 Markov E=    -121.081006861555     t=      730.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11941 E=    -119.354942112712     steps=   68 RMS= 0.77850E-02 Markov E=    -121.080188268558     t=      730.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11942 E=    -121.081280363154     steps=   81 RMS= 0.60224E-02 Markov E=    -121.080188268558     t=      730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11943 E=    -121.080922085052     steps=   52 RMS= 0.69119E-02 Markov E=    -121.081280363154     t=      730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11944 E=    -121.080540260523     steps=   80 RMS= 0.67480E-02 Markov E=    -121.080922085052     t=      730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11945 E=    -119.373558871627     steps=  109 RMS= 0.73870E-02 Markov E=    -121.080540260523     t=      730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11946 E=    -120.300464035921     steps=  107 RMS= 0.72220E-02 Markov E=    -121.080540260523     t=      731.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11947 E=    -120.190739668304     steps=   99 RMS= 0.71644E-02 Markov E=    -121.080540260523     t=      731.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11948 E=    -121.080979917721     steps=   67 RMS= 0.77384E-02 Markov E=    -121.080540260523     t=      731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11949 E=    -119.032104837996     steps=  112 RMS= 0.50821E-02 Markov E=    -121.080979917721     t=      731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11950 E=    -119.836605288565     steps=  112 RMS= 0.62866E-02 Markov E=    -121.080979917721     t=      731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11951 E=    -120.520037394206     steps=  136 RMS= 0.57312E-02 Markov E=    -121.080979917721     t=      731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11952 E=    -119.583022185414     steps=  110 RMS= 0.73820E-02 Markov E=    -121.080979917721     t=      731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11953 E=    -119.473192442289     steps=   96 RMS= 0.55745E-02 Markov E=    -121.080979917721     t=      731.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11954 E=    -120.644280267880     steps=   73 RMS= 0.60095E-02 Markov E=    -121.080979917721     t=      731.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11955 E=    -119.723655006366     steps=  116 RMS= 0.71741E-02 Markov E=    -121.080979917721     t=      731.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11956 E=    -119.883376130162     steps=   80 RMS= 0.67789E-02 Markov E=    -121.080979917721     t=      731.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11957 E=    -119.616783453141     steps=   87 RMS= 0.55723E-02 Markov E=    -121.080979917721     t=      731.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11958 E=    -121.081158258036     steps=   70 RMS= 0.62264E-02 Markov E=    -121.080979917721     t=      731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11959 E=    -120.414798369198     steps=   90 RMS= 0.79306E-02 Markov E=    -121.081158258036     t=      731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11960 E=    -121.081248200878     steps=   76 RMS= 0.58364E-02 Markov E=    -121.081158258036     t=      731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11961 E=    -119.995725680394     steps=   84 RMS= 0.75422E-02 Markov E=    -121.081248200878     t=      731.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11962 E=    -120.681155609184     steps=   63 RMS= 0.59990E-02 Markov E=    -121.081248200878     t=      731.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11963 E=    -120.603925718934     steps=   56 RMS= 0.79544E-02 Markov E=    -121.081248200878     t=      731.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11964 E=    -121.118430546561     steps=   64 RMS= 0.62939E-02 Markov E=    -121.081248200878     t=      731.9
guidesymopt> initial guidesym value for identity orientation=    -20.00878044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38455394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95552007     iterations=    19 aa      1.12645       -0.439342        0.904386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48898099     iterations=     9 aa     0.593965       -0.699898       -0.196764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22637414     iterations=     6 aa     -1.94063         1.56283        -1.45506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88482047     iterations=     8 aa     -2.28409       -0.226976       -0.119690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30496897     iterations=     8 aa      1.25945        -1.48430        0.241605    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48898099     iterations=    31 aa     -1.76393         1.36053        0.114249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93984081     iterations=     7 aa     0.102743        0.288478         2.02251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91097009     iterations=     8 aa    -0.540854        0.913137        0.711269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02596142     iterations=     8 aa    -0.671865         1.98930        -1.92313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88091201     iterations=    14 aa     0.247562        0.141289        -1.27544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92877539     iterations=    11 aa     0.481400        -1.01136         1.08922    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48898099     iterations=    11 aa     -2.15199        0.717675        0.475806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30496897     iterations=    15 aa     -1.49964        -1.28255         2.82687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82704447     iterations=    12 aa     0.539252         1.72102        0.791132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90187911     iterations=     8 aa      1.59868        -1.00273       -0.891677    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20179801     iterations=    11 aa     0.944167E-01    0.974752E-01     2.95237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30496897     iterations=    16 aa    -0.435991         1.12524       -0.266446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43889040     iterations=    12 aa    -0.923114        0.890019        -2.85335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87640964     iterations=    10 aa     0.742605       -0.225408        -2.79241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92313330     iterations=    11 aa    -0.611232       -0.251057E-01    -2.76199    
guidesymopt> BEST orientation guidesym value     -20.48898099     for aa     -2.151994966        0.7176751106        0.4758062127     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1184305     RMS=    0.6293885532E-02
guidesymcheck> mean and sd:         0.5410984637        0.5325456475 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.5992451393        2.5992451393       -3.3662489969
      47        2.7584965271        2.7584965271       -3.5402505904
guidesymcheck> suggest replacing atom       47 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11965 E=     -121.1183746750 steps=   50 RMS= 0.62097E-02                               t=      732.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11966 E=     -120.0057310536 steps=   69 RMS= 0.75576E-02                               t=      732.0
guidesymcheck> mean and sd:         0.5219984058        0.4331515166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.1129468968        4.8714434239       -3.3957703833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11967 E=    -120.044476537513     steps=   76 RMS= 0.65263E-02 Markov E=    -121.118430546561     t=      732.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11968 E=    -121.117136215866     steps=   85 RMS= 0.75006E-02 Markov E=    -121.118430546561     t=      732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11969 E=    -119.803065276627     steps=  140 RMS= 0.70745E-02 Markov E=    -121.117136215866     t=      732.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11970 E=    -120.267823750599     steps=   81 RMS= 0.44787E-02 Markov E=    -121.117136215866     t=      732.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11971 E=    -120.699226154713     steps=   78 RMS= 0.66216E-02 Markov E=    -121.117136215866     t=      732.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11972 E=    -121.081301413864     steps=   53 RMS= 0.59827E-02 Markov E=    -121.117136215866     t=      732.3
guidesymopt> initial guidesym value for identity orientation=    -20.27824671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38099677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75605195     iterations=     9 aa     -1.94658       -0.861393        0.405572    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38099677     iterations=    11 aa    -0.247351        0.988641       -0.811057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03297334     iterations=     9 aa     -1.61413        0.139895       -0.257981    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40929304     iterations=    12 aa      1.15898        0.310895        -1.12130    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40929304     iterations=    15 aa    -0.247726         1.24501         1.53604    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48533804     iterations=    10 aa      2.35877        0.403358       -0.613383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91179926     iterations=    15 aa     -1.36533        0.365679        0.408335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03297334     iterations=     8 aa     -1.49675       -0.668911        0.523079    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52065639     iterations=     7 aa    -0.208788E-01     2.38173       -0.889140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40929304     iterations=    22 aa     -1.55639        -1.29156       -0.257072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48533804     iterations=    11 aa      2.15671        0.912748       -0.391279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00144472     iterations=     6 aa      1.84446         1.74561        -1.62248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14899904     iterations=    16 aa     -1.51748         2.09949        0.475575E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.52065639     iterations=    14 aa     0.189082         2.41101       -0.968698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03297334     iterations=    12 aa      1.35605       -0.893629        -1.04417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09995934     iterations=    13 aa     0.290047        0.404692E-01     1.20895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77114552     iterations=     7 aa    -0.466009        0.187737         2.68501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48533804     iterations=    10 aa     0.486991         2.33167        0.574245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89519615     iterations=     7 aa    -0.199065        0.589422        -1.46542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40929304     iterations=    16 aa    -0.585841E-01     1.22177         1.27992    
guidesymopt> BEST orientation guidesym value     -20.52065639     for aa    -0.2087883688E-01     2.381727433       -0.8891399563     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0813014     RMS=    0.5982702689E-02
guidesymcheck> mean and sd:         0.5349884554        0.5269418230 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.3045163383        2.3045163383       -3.5510985536
      19        2.9087910435        2.9087910435       -3.4414849370
guidesymcheck> suggest replacing atom       19 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11973 E=     -119.8210609640 steps=   49 RMS= 0.68280E-02                               t=      732.4
guidesymcheck> suggest replacing atom       47 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11974 E=     -121.0812150075 steps=   55 RMS= 0.54082E-02                               t=      732.4
guidesymcheck> mean and sd:         0.5379703917        0.4618838396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.3609103175        4.6654266558       -2.8274622567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11975 E=    -120.525622159524     steps=   77 RMS= 0.64845E-02 Markov E=    -121.081301413864     t=      732.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11976 E=    -121.081191754858     steps=   50 RMS= 0.66654E-02 Markov E=    -121.081301413864     t=      732.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11977 E=    -120.647973951626     steps=   61 RMS= 0.62324E-02 Markov E=    -121.081191754858     t=      732.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11978 E=    -119.920104842057     steps=   64 RMS= 0.70666E-02 Markov E=    -121.081191754858     t=      732.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11979 E=    -119.401243228946     steps=   97 RMS= 0.71954E-02 Markov E=    -121.081191754858     t=      732.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11980 E=    -120.486528208439     steps=   65 RMS= 0.77148E-02 Markov E=    -121.081191754858     t=      732.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11981 E=    -118.847917360845     steps=  106 RMS= 0.76081E-02 Markov E=    -121.081191754858     t=      732.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11982 E=    -121.080973300299     steps=   50 RMS= 0.77943E-02 Markov E=    -121.081191754858     t=      732.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11983 E=    -120.141459034420     steps=   88 RMS= 0.56741E-02 Markov E=    -121.080973300299     t=      732.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11984 E=    -119.928160857107     steps=  130 RMS= 0.50119E-02 Markov E=    -121.080973300299     t=      732.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11985 E=    -118.830408719726     steps=  108 RMS= 0.75716E-02 Markov E=    -121.080973300299     t=      732.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11986 E=    -120.178424267481     steps=  112 RMS= 0.63521E-02 Markov E=    -121.080973300299     t=      733.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11987 E=    -119.773043250381     steps=   93 RMS= 0.76723E-02 Markov E=    -121.080973300299     t=      733.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11988 E=    -121.081596906247     steps=   72 RMS= 0.53087E-02 Markov E=    -121.080973300299     t=      733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11989 E=    -119.334463169519     steps=  113 RMS= 0.60540E-02 Markov E=    -121.081596906247     t=      733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11990 E=    -121.118283370555     steps=   90 RMS= 0.79919E-02 Markov E=    -121.081596906247     t=      733.2
guidesymopt> initial guidesym value for identity orientation=    -20.03458033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39843597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31957480     iterations=    16 aa     -1.24486        -1.48774        0.501747E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61398076     iterations=    17 aa      3.38526        0.634900        -1.33333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83241063     iterations=     9 aa    -0.388171         1.48258       -0.583467E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31957480     iterations=     9 aa     -1.03501        -1.64850        0.230840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22865701     iterations=    11 aa     -1.15242       -0.244402         1.98336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95727823     iterations=     8 aa    -0.427332E-01    -2.56569        0.660581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39843597     iterations=    13 aa    -0.379951E-01     1.21215       -0.854307    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61398076     iterations=     8 aa     -1.72494         1.40937        0.387012E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34477794     iterations=    15 aa      1.51591        -2.56486        -1.29681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99135298     iterations=    13 aa    -0.950815        -1.23949        -2.21426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80159184     iterations=     9 aa    -0.661016        -1.24656       -0.239416    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61398076     iterations=    12 aa    -0.853352        -1.05398        -2.75446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86206937     iterations=    22 aa     0.591350        -1.48410        0.908086    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61398076     iterations=    10 aa    -0.524458        -1.08806        -2.36551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15608146     iterations=    35 aa    -0.323422        0.487952         5.43643    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61398076     iterations=    15 aa     0.882852       -0.310091        0.710115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24816756     iterations=    12 aa     0.783521        0.932973        -2.18074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85392095     iterations=     6 aa    -0.757815       -0.147402         2.37706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34477794     iterations=    23 aa    -0.817944       -0.226934       -0.748065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31957480     iterations=    13 aa      1.36731       -0.136742        -1.61369    
guidesymopt> BEST orientation guidesym value     -20.61398076     for aa    -0.5244576776        -1.088060260        -2.365508321     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1182834     RMS=    0.7991890910E-02
guidesymcheck> mean and sd:         0.4843922246        0.3730735050 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4924045150        0.4523144688 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.9067898965        3.4054698810       -3.4517711726
      19        2.5534214221        3.0950206256       -3.3629119890
guidesymcheck> suggest replacing atom       19 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11991 E=     -119.1299184517 steps=   54 RMS= 0.70895E-02                               t=      733.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11992 E=     -119.8726778373 steps=   84 RMS= 0.62129E-02                               t=      733.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11993 E=    -119.668487100094     steps=   80 RMS= 0.76375E-02 Markov E=    -121.118283370555     t=      733.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11994 E=    -120.648830961349     steps=   77 RMS= 0.64369E-02 Markov E=    -121.118283370555     t=      733.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11995 E=    -121.113440138998     steps=   61 RMS= 0.55072E-02 Markov E=    -121.118283370555     t=      733.4
guidesymopt> initial guidesym value for identity orientation=    -20.06761146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39521039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89159606     iterations=    19 aa     -1.88899        0.849755         1.91988    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63058668     iterations=    17 aa      1.03333        0.557435         2.19372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89159606     iterations=    10 aa      1.95980        0.315246        -1.77489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99749973     iterations=     6 aa     -1.39954        -1.00772        0.830903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63058668     iterations=    15 aa     0.983818        0.836142         2.55258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35205740     iterations=    10 aa    -0.918944         2.50783         1.12707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32183576     iterations=     8 aa      2.12189        -1.62408         1.81250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35205740     iterations=    12 aa     0.403325        -1.02322         2.39035    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63058668     iterations=    15 aa     0.919676       -0.256957        0.808425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99749973     iterations=     9 aa    -0.960360         1.71774        -1.63670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85541830     iterations=    15 aa    -0.304731         1.37979        -2.68319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35205740     iterations=    18 aa    -0.923163        0.288005        -1.78818    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63058668     iterations=    14 aa     0.611725       -0.699985       -0.265993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81716241     iterations=     7 aa    -0.229836         1.75686        0.689344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85541830     iterations=    10 aa    -0.967818        0.193055       -0.648451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01654397     iterations=    11 aa    -0.852572        -1.25455        -2.12571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01654397     iterations=     8 aa    -0.324887         1.98084       -0.638782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35205740     iterations=    12 aa    -0.724484       -0.415478       -0.253072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96990867     iterations=     9 aa     0.775253E-01    0.868016        -1.97307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81147422     iterations=     6 aa    -0.735532        -1.46246         1.73277    
guidesymopt> BEST orientation guidesym value     -20.63058668     for aa     0.9838182046        0.8361416522         2.552579187     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1134401     RMS=    0.5507196058E-02
guidesymcheck> mean and sd:         0.4876425415        0.3841625707 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4929386037        0.4590787453 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.9477056251        3.5363462692       -3.4542055377
      19        2.6147092132        3.0532571392       -3.3791935493
guidesymcheck> suggest replacing atom       19 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11996 E=     -119.8102864133 steps=   69 RMS= 0.75142E-02                               t=      733.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      11997 E=     -119.1390180258 steps=   50 RMS= 0.73236E-02                               t=      733.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11998 E=    -119.141674866120     steps=   68 RMS= 0.68404E-02 Markov E=    -121.113440138998     t=      733.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      11999 E=    -121.117656612598     steps=   52 RMS= 0.75180E-02 Markov E=    -121.113440138998     t=      733.6
guidesymopt> initial guidesym value for identity orientation=    -20.06791135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41127950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29042284     iterations=    15 aa     0.895525         1.00766        -2.54738    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46661353     iterations=    13 aa     -2.33478       -0.944047E-02    0.767930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25616956     iterations=    10 aa     -2.06234         1.21823        -1.38931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36956078     iterations=    11 aa    -0.658395        -1.91896        0.442381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76937546     iterations=     7 aa    -0.553632        -2.17516        -1.86214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89596790     iterations=     8 aa      1.21381        -1.55142        -1.35156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23834280     iterations=    14 aa     -1.77166         2.49510       -0.520119E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46661353     iterations=    13 aa     0.993333        0.805487         2.52717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41127950     iterations=    11 aa     -1.53708        -1.77179        -1.49910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92193084     iterations=    13 aa      1.33208         1.68394       -0.613198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33543713     iterations=     9 aa      2.42136       -0.774805       -0.970363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33543713     iterations=    15 aa     -1.53796         2.30977         1.22311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99849623     iterations=     6 aa     0.509896        0.917517        -2.69946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92193084     iterations=    15 aa    -0.653074       -0.877601       -0.871440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82349779     iterations=    17 aa    -0.958062       -0.152301        0.698797E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85400922     iterations=    10 aa     0.584814        0.296748        -1.31758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23834280     iterations=    17 aa     0.948841E-01    0.187263E-01     1.50150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86514571     iterations=    10 aa     0.566775       -0.777051E-01     2.86321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41127950     iterations=    21 aa     -1.07678        0.608311        0.918404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95444372     iterations=    13 aa     -1.75059       -0.789728        0.929626E-01
guidesymopt> BEST orientation guidesym value     -20.46661353     for aa     -2.334782595       -0.9440466622E-02    0.7679300583     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1176566     RMS=    0.7517982009E-02
guidesymcheck> mean and sd:         0.5336068054        0.5014527201 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.2670794025        2.2670794025       -3.5399416638
      19        2.5927265195        2.5927265195       -3.3598483439
guidesymcheck> suggest replacing atom       19 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12000 E=     -120.9616561898 steps=  101 RMS= 0.79378E-02                               t=      733.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12001 E=     -119.9071000569 steps=   70 RMS= 0.74024E-02                               t=      733.7
guidesymcheck> mean and sd:         0.5215123559        0.4424783374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.3808182681        4.6478976706       -2.0357650918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12002 E=    -120.389545898372     steps=   73 RMS= 0.68951E-02 Markov E=    -121.117656612598     t=      733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12003 E=    -121.118068882191     steps=   72 RMS= 0.75387E-02 Markov E=    -121.117656612598     t=      733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12004 E=    -120.202206782014     steps=   70 RMS= 0.51405E-02 Markov E=    -121.118068882191     t=      733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12005 E=    -121.117796763232     steps=   83 RMS= 0.75796E-02 Markov E=    -121.118068882191     t=      733.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12006 E=    -120.245675996515     steps=   93 RMS= 0.63794E-02 Markov E=    -121.117796763232     t=      733.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12007 E=    -120.683416469247     steps=   56 RMS= 0.67609E-02 Markov E=    -121.117796763232     t=      734.0
guidesymopt> initial guidesym value for identity orientation=    -19.92292085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95644777    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.95794445     iterations=    19 aa    -0.240302        0.880448         1.92232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63816075     iterations=    17 aa    -0.948934        0.390438       -0.824322    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.95644777     iterations=     7 aa      3.12176       -0.662780       -0.236543E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.08756558     iterations=     9 aa     0.546886        0.991214        0.766362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72037665     iterations=    12 aa    -0.264092        -1.77564         2.20488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83895448     iterations=     6 aa      1.31617        0.826663        0.689548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89594795     iterations=     8 aa     0.365142E-01   -0.374652        0.226894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58519166     iterations=    13 aa     -1.04616       -0.572741         1.30503    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.08756558     iterations=    12 aa     0.498585         1.02551        0.858154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91070621     iterations=     8 aa     0.701564        0.115365E-01     1.89572    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.16702219     iterations=    16 aa     0.449838        -2.18746       -0.357871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64711542     iterations=     8 aa      1.38204       -0.133628         2.45427    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.20470854     iterations=     8 aa      1.28174        0.114890E-01    -1.61558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95794445     iterations=    13 aa     0.784436        0.200684        -1.07526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95794445     iterations=    19 aa    -0.264205E-01    -2.49023        0.681212    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.21718154     iterations=    10 aa    -0.613180         1.00520        0.368607E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.28713974     iterations=    22 aa     0.765505         1.36958         3.16805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16702219     iterations=    26 aa     -1.26551        -2.12521        -1.08770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91070621     iterations=    10 aa     0.243975       -0.548597       -0.363477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13422078     iterations=    37 aa      2.33181        -1.13259        -1.07990    
guidesymopt> BEST orientation guidesym value     -20.28713974     for aa     0.7655050894         1.369584150         3.168048985     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6834165     RMS=    0.6760874963E-02
guidesymcheck> mean and sd:         0.5224758933        0.4246689710 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.1304984335        2.1304984335       -3.7087650457
guidesymcheck> mean and sd:         0.5419830786        0.5261022634 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        2.5906011245        3.9362829473       -3.2874385636
      47        2.6008814301        3.0423832743       -3.5299997165
guidesymcheck> suggest replacing atom       47 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12008 E=     -120.0483756126 steps=   72 RMS= 0.73888E-02                               t=      734.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12009 E=     -119.7424336279 steps=   59 RMS= 0.64155E-02                               t=      734.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12010 E=    -119.814561049871     steps=   87 RMS= 0.68327E-02 Markov E=    -120.683416469247     t=      734.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12011 E=    -120.725543904742     steps=   76 RMS= 0.68211E-02 Markov E=    -120.683416469247     t=      734.2
guidesymopt> initial guidesym value for identity orientation=    -19.74109964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22113132    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22113132     iterations=    20 aa     -1.09667        0.211623         1.20334    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28855751     iterations=    12 aa     0.475153         1.17278        0.558668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82575267     iterations=    10 aa     -2.61023       -0.175574        -1.82716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88791471     iterations=    19 aa     0.623538       -0.138288         1.46056    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35908872     iterations=    11 aa     -1.29166        -1.89155        -1.33880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93015574     iterations=     8 aa      1.70877       -0.956289         1.88421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32486542     iterations=    16 aa     0.234670       -0.978196         1.99573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22113132     iterations=    11 aa      1.52234        -1.44883        0.116439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79832660     iterations=     7 aa     -1.16294        0.696384         2.04218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28855751     iterations=    12 aa    -0.127752         1.36621         1.37142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89788209     iterations=    15 aa    -0.975005        -2.60827       -0.965335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94225658     iterations=    12 aa    -0.342799       -0.360677        -2.35530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32486542     iterations=    18 aa    -0.900005       -0.352254E-01    -1.30472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32486542     iterations=    19 aa     0.443433       -0.989031         2.33023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32486542     iterations=     8 aa      2.32118        0.478930       -0.531439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10590258     iterations=    11 aa     -1.20453        0.970792        -2.67588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28855751     iterations=    13 aa     -1.45911        -1.22015       -0.226681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91549087     iterations=     9 aa     0.522407E-01   -0.161611        -2.46195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76621026     iterations=    19 aa     -1.26854        0.915115       -0.559797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32486542     iterations=    15 aa    -0.544516       -0.633387        0.236883    
guidesymopt> BEST orientation guidesym value     -20.35908872     for aa     -1.291661282        -1.891553518        -1.338796223     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7255439     RMS=    0.6821149290E-02
guidesymcheck> mean and sd:         0.5073352416        0.4379499592 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8527870501        1.8527870501       -2.9191015243
guidesymcheck> mean and sd:         0.4806445603        0.4107728988 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.0500946531        3.6787781191       -3.2011779637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12012 E=    -120.185861108805     steps=   81 RMS= 0.66425E-02 Markov E=    -120.725543904742     t=      734.3
guidesymopt> initial guidesym value for identity orientation=    -19.89195143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33526268    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29999052     iterations=    10 aa      2.26547        0.554169       -0.591868    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12829710     iterations=    14 aa      1.26812       -0.822825        -2.55829    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33526268     iterations=    15 aa    -0.227525        -2.20231        -1.07945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77838289     iterations=    10 aa     -1.16008         1.30269       -0.483597E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08539340     iterations=     9 aa      2.09014        0.451718        -1.59288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79693951     iterations=     7 aa     0.416890        0.391603       -0.808197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95351284     iterations=     6 aa    -0.570469        -2.21727        -1.89280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29999052     iterations=     8 aa     0.260212E-01   -0.973619         1.46627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03337506     iterations=     9 aa     -1.53550        0.783026         1.28718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29999052     iterations=    15 aa     0.595180E-01   -0.980913         1.52832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79693951     iterations=     7 aa     -2.78880         1.14479       -0.860324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87026973     iterations=    16 aa      1.41277         1.86686        -1.01244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87172100     iterations=    15 aa     -1.55552        0.194108        0.244217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89498717     iterations=    17 aa      1.25465        -2.69154        -2.01048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93198393     iterations=    10 aa    -0.944436         1.72730        -1.68324    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24157778     iterations=    15 aa     0.555457       -0.730755       -0.403216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72634631     iterations=    10 aa    -0.852798       -0.844075         1.90214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29999052     iterations=    14 aa      2.37042        0.195576       -0.744458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24157778     iterations=    10 aa     -1.91017         1.16225        0.171636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12829710     iterations=    17 aa     -2.07611         1.78985        -1.61072    
guidesymopt> BEST orientation guidesym value     -20.33526268     for aa    -0.2275248696        -2.202308014        -1.079445498     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1858611     RMS=    0.6642458830E-02
guidesymcheck> mean and sd:         0.5305539823        0.3957899468 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5273291254        0.4065625289 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12013 E=    -119.862247461266     steps=  175 RMS= 0.60807E-02 Markov E=    -120.185861108805     t=      734.4
guidesymopt> initial guidesym value for identity orientation=    -19.88671382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58394890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48904313     iterations=    10 aa    -0.557096       -0.932971        -2.23770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48904313     iterations=    11 aa     0.838068       -0.311535         1.01669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96049958     iterations=    13 aa      2.19506        0.344028        0.678050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47154796     iterations=     8 aa     0.186011         1.19539        -1.46637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48904313     iterations=    12 aa    -0.403940       -0.948103        -1.99463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48904313     iterations=    12 aa     -2.50552       -0.327455        0.983607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47154796     iterations=    11 aa     -1.32207        -2.04512        -1.39571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12746960     iterations=    18 aa    -0.136901        -1.66809        0.116667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08688820     iterations=    14 aa    -0.424075E-01    -2.31134       -0.316970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46347112     iterations=    14 aa     -2.26241        0.771229       -0.990052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48904313     iterations=    15 aa    -0.293021       -0.950273        -1.80656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08688820     iterations=    13 aa      2.72993        0.402188         1.23700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12746960     iterations=     7 aa     -1.02853         1.25929         1.34524    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58394890     iterations=    13 aa      2.28931        -1.10066        -1.31235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12746960     iterations=    11 aa    -0.937736        -1.43234       -0.631291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46347112     iterations=    16 aa      1.01571       -0.361513E-01    -1.17354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03600263     iterations=    10 aa      1.13365         1.88695        -1.46520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29521899     iterations=    13 aa     -2.51373         1.31738        -1.26493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48904313     iterations=    12 aa    -0.869966E-01   -0.933195        -1.42830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92244726     iterations=    10 aa     0.645311E-01     1.65138       -0.485900    
guidesymopt> BEST orientation guidesym value     -20.58394890     for aa     -1.128798979        0.8555913592        -2.605745946     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8622475     RMS=    0.6080688287E-02
guidesymcheck> mean and sd:         0.5070118717        0.4614941227 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.2419924237        2.2419924237       -3.5846186219
      48        2.4628893746        2.4628893746       -3.4710669766
guidesymcheck> suggest replacing atom       48 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12014 E=     -119.7327773880 steps=   93 RMS= 0.75357E-02                               t=      734.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12015 E=     -119.8536769918 steps=   60 RMS= 0.66828E-02                               t=      734.5
guidesymcheck> mean and sd:         0.4760245819        0.3692369646 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8197640434        2.0521777879       -3.0953521307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12016 E=    -119.498268320172     steps=  114 RMS= 0.75734E-02 Markov E=    -119.862247461266     t=      734.6
guidesymopt> initial guidesym value for identity orientation=    -19.37331971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10747072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64779574     iterations=    16 aa     -2.44193        0.721520E-01    -1.25699    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11945851     iterations=    10 aa     -2.46283       -0.345087        0.964097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88285471     iterations=    17 aa      3.11917        0.321038        -1.99372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72999891     iterations=    11 aa     0.178263        0.191797        0.518997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82283570     iterations=    17 aa    -0.866270         1.34789         1.23696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00494228     iterations=    15 aa    -0.601962       -0.101985         1.95401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82283570     iterations=     8 aa     0.517258         1.38307       -0.251886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88285471     iterations=    14 aa    -0.247500         1.92317       -0.646891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79960672     iterations=     9 aa    -0.191887         2.05406        -2.03519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00494228     iterations=     8 aa      2.75831        0.155503        0.565943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64779574     iterations=    11 aa     0.528179        -2.16261        0.786441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88285471     iterations=    21 aa    -0.299451         1.90968       -0.610320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04587781     iterations=    16 aa    -0.515103        -2.27800        -1.09312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92418765     iterations=     8 aa    -0.333265        -1.74878         1.99828    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.11945851     iterations=    11 aa     0.325488       -0.828700       -0.662507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10747072     iterations=     9 aa     -1.01018       -0.328966        -1.01254    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.11945851     iterations=    24 aa      1.36495         2.26142        -1.17721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49055755     iterations=    17 aa     -1.56618        -1.72692         1.44289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07728747     iterations=    11 aa     0.572317        0.738817        0.575895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04587781     iterations=    11 aa      1.89922       -0.981378        0.408514    
guidesymopt> BEST orientation guidesym value     -20.11945851     for aa      1.364953738         2.261418338        -1.177210232     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4982683     RMS=    0.7573366062E-02
guidesymcheck> mean and sd:         0.5374637004        0.4133485866 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.0259908256        2.0259908256       -3.7839643055
guidesymcheck> mean and sd:         0.4920397520        0.3549313390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6002456990        1.7657975724       -3.4609534828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12017 E=    -119.103776440444     steps=  127 RMS= 0.52049E-02 Markov E=    -119.498268320172     t=      734.7
guidesymopt> initial guidesym value for identity orientation=    -19.79334998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57172350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57172350     iterations=    17 aa     -1.31846        -2.93929         1.35813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49977939     iterations=    17 aa     0.513456        -2.12758       -0.673752    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57172350     iterations=    14 aa     0.516673       -0.700180       -0.152457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34892061     iterations=     9 aa    -0.826123       -0.532862        0.158034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87931413     iterations=     8 aa      1.07666         1.11130         1.36556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11448205     iterations=     9 aa    -0.815016         3.25126        0.286336E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05389377     iterations=    17 aa    -0.573238       -0.140147         2.29027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09083525     iterations=    10 aa      1.95478        -1.83238        -1.65949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49977939     iterations=     9 aa     0.348122        -2.18393       -0.761214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34892061     iterations=    12 aa    -0.734208         2.50980         1.36957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87931413     iterations=     9 aa     -1.00457        -1.76818         1.51487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59925058     iterations=    15 aa     0.256873       -0.324473        -1.42205    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57172350     iterations=     9 aa     0.143827       -0.902284        -1.04389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45451985     iterations=    13 aa    -0.292467       -0.763209         1.61574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09083525     iterations=    15 aa      2.11375        0.327966       -0.826168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31649205     iterations=    10 aa     0.352878        -2.46420         1.07414    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57172350     iterations=    11 aa     0.968765         2.36014        -1.05908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49977939     iterations=    13 aa      1.91181       -0.944891        0.355891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09453256     iterations=    11 aa     0.657718         2.11111        0.515455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87931413     iterations=    16 aa     -1.69481       -0.499266        0.468904    
guidesymopt> BEST orientation guidesym value     -20.57172350     for aa     -1.318458698        -2.939286477         1.358133608     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.1037764     RMS=    0.5204913906E-02
guidesymcheck> mean and sd:         0.4824631905        0.3506327853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5428580181        1.5428580181       -3.1776451269
guidesymcheck> mean and sd:         0.4796187600        0.3615901574 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8776453053        2.0812096711       -3.3175800106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12018 E=    -117.861920376751     steps=  111 RMS= 0.70232E-02 Markov E=    -119.103776440444     t=      734.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12019 E=    -119.524210293001     steps=  162 RMS= 0.70567E-02 Markov E=    -119.103776440444     t=      734.9
guidesymopt> initial guidesym value for identity orientation=    -19.75318531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47010000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10377504     iterations=     8 aa     -1.29390       -0.664083        -1.54378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10377504     iterations=     9 aa      2.13156        0.507927        -1.49725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42342542     iterations=    17 aa     0.758478        0.464983       -0.114448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47010000     iterations=     9 aa    -0.860176        -2.09861        -1.23385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32137744     iterations=    13 aa     0.831454         1.91494        0.665979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15230830     iterations=    13 aa      2.04799        0.993353       -0.223335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63600723     iterations=     7 aa     0.102892        0.848492         2.78918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32137744     iterations=    11 aa    -0.725668       -0.867174        0.439820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42342542     iterations=    15 aa    -0.321669E-01     1.04182         1.82971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95321061     iterations=     9 aa     0.378522        -2.49564        0.437462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03183905     iterations=     9 aa     0.280850       -0.389786E-01    -2.10070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89814806     iterations=    16 aa     -1.73020        0.774499E-01   -0.449781E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03183905     iterations=    12 aa      1.87396        -2.42162        0.347687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74655016     iterations=     9 aa      1.68384       -0.669316       -0.473439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83126636     iterations=     7 aa    -0.267569         1.52350         2.41154    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50184090     iterations=    10 aa     0.847404       -0.388731        0.648202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87284374     iterations=     7 aa    -0.297838       -0.513851E-01    0.314540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42342542     iterations=    15 aa     0.764007        0.456267       -0.136091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03183905     iterations=     6 aa     0.293626       -0.139600        -2.70726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10377504     iterations=    23 aa      1.58472         1.20142        -1.00215    
guidesymopt> BEST orientation guidesym value     -20.50184090     for aa     0.8474037875       -0.3887309375        0.6482021864     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5242103     RMS=    0.7056680465E-02
guidesymcheck> mean and sd:         0.4368644272        0.2953473544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3292766829        1.3292766829       -3.4194729581
guidesymcheck> mean and sd:         0.4417832703        0.3099008630 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12020 E=    -119.297710614100     steps=  109 RMS= 0.65626E-02 Markov E=    -119.524210293001     t=      735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12021 E=    -119.076362911064     steps=   76 RMS= 0.57414E-02 Markov E=    -119.524210293001     t=      735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12022 E=    -119.603292878732     steps=  140 RMS= 0.79296E-02 Markov E=    -119.524210293001     t=      735.1
guidesymopt> initial guidesym value for identity orientation=    -19.96998406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05110986    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73972119     iterations=    13 aa     -1.03621        -2.00985        0.558112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85242431     iterations=    10 aa      1.51170        0.960630         2.40767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96026674     iterations=    10 aa    -0.858546        0.706960         1.25365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43911261     iterations=    12 aa     0.621879        -2.08019       -0.652481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85242431     iterations=    11 aa     -1.07594        -1.29534        -2.21557    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73972119     iterations=    10 aa     -2.15909       -0.551090       -0.373312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96026674     iterations=     8 aa      1.69904        -1.42700        0.794710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25910317     iterations=    12 aa     0.233979        -1.28487         2.12082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09034131     iterations=     9 aa      2.64042        0.448646E-01    0.258155    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73972119     iterations=    12 aa    -0.632951        -2.22899        0.763884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44813839     iterations=    11 aa      1.48808         2.22317        -1.23580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75116003     iterations=     9 aa    -0.308674       -0.375009        -2.25743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07610427     iterations=    17 aa    -0.297340E-01   -0.956327         2.00071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44813839     iterations=     8 aa     -1.15254       -0.861353        -3.01516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09034131     iterations=     8 aa     0.649824E-01    0.702983        -2.53717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44813839     iterations=     9 aa     0.407645       -0.798825       -0.523025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44813839     iterations=    11 aa      1.06940         2.34441        -1.13008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04519446     iterations=    15 aa     0.493785E-01    0.453992E-01   -0.960926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92757712     iterations=    10 aa     -1.13085        0.963141        -1.15503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09034131     iterations=    16 aa    -0.603911        -2.89906       -0.786674    
guidesymopt> BEST orientation guidesym value     -20.73972119     for aa     -2.159087885       -0.5510900038       -0.3733116071     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6032929     RMS=    0.7929589407E-02
guidesymcheck> mean and sd:         0.4091365856        0.3351287159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8166126115        1.8166126115       -3.6554966103
guidesymcheck> mean and sd:         0.4307085581        0.3527025563 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12023 E=    -119.528526513152     steps=  126 RMS= 0.70590E-02 Markov E=    -119.603292878732     t=      735.2
guidesymopt> initial guidesym value for identity orientation=    -20.12308866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44831039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49475384     iterations=    11 aa     0.383966        0.894892        0.891029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22575261     iterations=    12 aa     -1.61834         2.73694       -0.133313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12693541     iterations=    11 aa      1.16959        -1.26802       -0.697381    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49475384     iterations=    13 aa    -0.550566         1.13489         2.42098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25270436     iterations=     8 aa      1.23290        -1.39248        0.704479    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49475384     iterations=    30 aa      1.59509        -2.24145         1.39233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76218503     iterations=     7 aa     0.443924       -0.452955        -1.76388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45325182     iterations=    16 aa     -1.06018        0.216507        0.963236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02855037     iterations=    14 aa     -2.14726         1.37042        -1.80085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44831039     iterations=    12 aa    -0.907059        0.597706        0.512953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22575261     iterations=    11 aa    -0.104509        0.878390E-01     2.90785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25270436     iterations=    10 aa    -0.735392        -1.74468       -0.876501    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49475384     iterations=    11 aa     0.812122        0.477481       -0.280196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23980883     iterations=    12 aa      1.08346         1.46294        0.342791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41165042     iterations=    17 aa    -0.737590       -0.964668        -2.65853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00006553     iterations=    14 aa      2.39738         1.19303       -0.246910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39449603     iterations=     9 aa    -0.629264       -0.496891        0.234271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27767118     iterations=     6 aa    -0.326073       -0.777889        0.210862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44831039     iterations=    15 aa      1.48302        -1.44529        0.116450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23980883     iterations=    11 aa     0.983680        -1.54485         2.30688    
guidesymopt> BEST orientation guidesym value     -20.49475384     for aa      1.595090060        -2.241449370         1.392325569     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5285265     RMS=    0.7058980940E-02
guidesymcheck> mean and sd:         0.4873500966        0.3862173266 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7747035006        1.7747035006       -3.7030759474
      63        1.8602713858        1.8602713858       -3.7150473549
guidesymcheck> suggest replacing atom       63 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12024 E=     -118.4739475448 steps=  128 RMS= 0.57405E-02                               t=      735.3
guidesymcheck> suggest replacing atom       61 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12025 E=     -119.2379757551 steps=   96 RMS= 0.78902E-02                               t=      735.4
guidesymcheck> mean and sd:         0.4747872870        0.3548148163 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12026 E=    -118.696357561960     steps=  133 RMS= 0.61803E-02 Markov E=    -119.528526513152     t=      735.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12027 E=    -119.412419211412     steps=  105 RMS= 0.61141E-02 Markov E=    -119.528526513152     t=      735.5
guidesymopt> initial guidesym value for identity orientation=    -19.97197330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66904326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85716230     iterations=     9 aa     -1.97059       -0.866195        0.370377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36153317     iterations=     9 aa     -2.32526       -0.534412         1.05178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65634655     iterations=    16 aa     -2.29070        0.402400       -0.947734    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66904326     iterations=    17 aa    -0.819880        0.573976        0.280952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65634655     iterations=    22 aa    -0.142669        -2.30769        0.914052    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66904326     iterations=    11 aa      2.27385        0.965917         1.23636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15009404     iterations=    12 aa      2.07690         1.06498       -0.556267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38197167     iterations=    12 aa      2.14403        0.286439       -0.644668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96999451     iterations=     9 aa      1.17480         1.60737         1.64380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05995702     iterations=    11 aa     0.829402        -2.95906       -0.312182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05995702     iterations=    10 aa     0.135000         3.10875        0.326042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38197167     iterations=    13 aa    -0.783508       -0.694674        0.903552E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38197167     iterations=    11 aa      2.12504        0.356883       -0.606096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18841458     iterations=    12 aa     -1.39231        -1.63623         1.22074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36153317     iterations=    14 aa    -0.644530        -1.14108        -2.39278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17438094     iterations=    16 aa      1.36551         1.12890        -1.16782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99606192     iterations=    11 aa     0.205594        -2.32080        -2.04945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99606192     iterations=     9 aa     -1.40476        0.432319       -0.584768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01885228     iterations=     8 aa      1.34407        0.948651        -1.94446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16963843     iterations=    10 aa     -1.82690       -0.782985       -0.667332    
guidesymopt> BEST orientation guidesym value     -20.66904326     for aa     0.5912294902         1.157781301        -2.286531816     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4124192     RMS=    0.6114109641E-02
guidesymcheck> mean and sd:         0.5028282607        0.4404897134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.3814229424        2.3814229424       -3.7234545126
guidesymcheck> mean and sd:         0.4457065497        0.3183604250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5320751687        2.8247611947       -3.1163535612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12028 E=    -119.202184346294     steps=  100 RMS= 0.67749E-02 Markov E=    -119.412419211412     t=      735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12029 E=    -118.885804473607     steps=  102 RMS= 0.67968E-02 Markov E=    -119.412419211412     t=      735.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12030 E=    -119.919652970811     steps=  246 RMS= 0.44341E-02 Markov E=    -119.412419211412     t=      735.8
guidesymopt> initial guidesym value for identity orientation=    -19.91819526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69132496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77981143     iterations=     8 aa     -1.08153         1.00147         1.00637    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72184435     iterations=     8 aa     0.950710         1.26849        -1.03679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43774574     iterations=    21 aa      2.53547        -1.14794        -1.23431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88793246     iterations=     8 aa     0.631334       -0.790948        -2.71085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43774574     iterations=    33 aa      1.57158         1.69367       -0.208853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07273070     iterations=    17 aa      1.21909        0.517733         2.29800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44660013     iterations=     8 aa    -0.108662E-01   -0.472062       -0.591646E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63132271     iterations=    18 aa      1.04550        -1.49604        0.511107E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72184435     iterations=     8 aa    -0.427422         1.44838        0.450511    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53573122     iterations=    17 aa    -0.907978        0.382581         1.95608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00911161     iterations=    24 aa     0.341562E-01    0.710089E-01   -0.412964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43774574     iterations=    15 aa      2.06700         1.14127       -0.525906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77981143     iterations=    12 aa    -0.141364        -1.75859       -0.428665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35375521     iterations=    21 aa     0.693582         1.92112        0.419003    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69132496     iterations=     7 aa    -0.493588E-01     1.07225        -1.43933    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69132496     iterations=     7 aa    -0.971409        -1.13198         2.81988    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69132496     iterations=     8 aa    -0.891709        0.421135        0.542965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43774574     iterations=    27 aa    -0.236246       -0.815848        0.493237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43774574     iterations=    13 aa    -0.652995       -0.551023       -0.612011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63688505     iterations=    10 aa      2.05049        -1.75349        0.756213    
guidesymopt> BEST orientation guidesym value     -20.69132496     for aa    -0.8917088417        0.4211348956        0.5429652710     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9196530     RMS=    0.4434060057E-02
guidesymcheck> mean and sd:         0.4412964510        0.3368118435 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4428469753        0.3601676786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8400378233        3.0316755137       -3.1998054473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12031 E=    -118.632676506674     steps=   95 RMS= 0.67758E-02 Markov E=    -119.919652970811     t=      735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12032 E=    -119.895339859549     steps=   94 RMS= 0.77495E-02 Markov E=    -119.919652970811     t=      736.0
guidesymopt> initial guidesym value for identity orientation=    -19.95472938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83762039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09921251     iterations=    13 aa      1.31541         2.09304        -1.28309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82102485     iterations=    10 aa      1.42631        -1.87603        -1.45384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36470509     iterations=     7 aa      2.48788       -0.127861       -0.889006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36470509     iterations=    12 aa     -2.58337         1.52075         1.32166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19868562     iterations=    23 aa     -2.08000         1.20683        -1.62427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11060329     iterations=    13 aa     -2.27285        -2.07218       -0.127329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90284628     iterations=    21 aa      1.67249        0.364637        0.267468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10265039     iterations=     8 aa     0.391433        -1.04458        -1.15256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77750236     iterations=     9 aa     0.925708        -1.07715        0.660040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10528627     iterations=     9 aa     0.645668        0.233658       -0.235061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59988112     iterations=     6 aa      1.52971        -1.68559        0.833375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90284628     iterations=    24 aa    -0.460960         1.82468        -2.10387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36470509     iterations=    22 aa     -1.00417         2.36781         1.02388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11060329     iterations=    17 aa      3.08565        0.630324        0.163084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13820982     iterations=     9 aa     -1.25459        -2.71592         1.35844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76165081     iterations=     7 aa    -0.265113       -0.323402        0.797008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69628729     iterations=     6 aa     -1.66150        0.210432       -0.530633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13820982     iterations=    19 aa     0.623620       -0.602982       -0.305485    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83762039     iterations=    19 aa     0.587572        -2.16526       -0.626767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66879632     iterations=    11 aa    -0.183072        -1.64086        0.432016    
guidesymopt> BEST orientation guidesym value     -20.83762039     for aa     0.2330708735         1.124772615        -1.868202206     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8953399     RMS=    0.7749477328E-02
guidesymcheck> mean and sd:         0.4060670882        0.3029615867 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4329543553        0.3647431669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8747086469        3.1329453946       -3.1818788940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12033 E=    -119.253358744234     steps=   88 RMS= 0.79655E-02 Markov E=    -119.895339859549     t=      736.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12034 E=    -119.586256058425     steps=  159 RMS= 0.77304E-02 Markov E=    -119.895339859549     t=      736.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12035 E=    -119.014078249121     steps=  166 RMS= 0.65230E-02 Markov E=    -119.895339859549     t=      736.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12036 E=    -119.399664428594     steps=  146 RMS= 0.71742E-02 Markov E=    -119.895339859549     t=      736.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12037 E=    -119.532999088259     steps=  133 RMS= 0.66249E-02 Markov E=    -119.895339859549     t=      736.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12038 E=    -118.107046409039     steps=   76 RMS= 0.71603E-02 Markov E=    -119.895339859549     t=      736.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12039 E=    -120.332453646249     steps=  125 RMS= 0.70086E-02 Markov E=    -119.895339859549     t=      736.5
guidesymopt> initial guidesym value for identity orientation=    -19.59411398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97094775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90044517     iterations=    26 aa     0.417947        0.827376        0.550267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82554013     iterations=    11 aa    -0.868604E-01    0.114278       -0.405825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90044517     iterations=    20 aa     0.170583        -2.38056        0.870665    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94227563     iterations=    10 aa    -0.972449       -0.617831E-01    -1.22933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57749725     iterations=    14 aa      1.55054       -0.783333       -0.322495    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48375210     iterations=    23 aa     -1.73945        0.291707E-01     2.27644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71590753     iterations=    11 aa     0.967243       -0.784040         2.15601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56106273     iterations=     6 aa     0.953920        0.958895        0.585804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65551581     iterations=    17 aa      1.99337        0.175089E-01    -2.07997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90253291     iterations=    11 aa     0.290140        -1.03143        -1.24041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65551581     iterations=     9 aa     0.379335E-01     1.51613        0.233591    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67842845     iterations=     6 aa      2.37560        0.443191        0.939018    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67842845     iterations=    19 aa    -0.507413        -2.42996        -1.06053    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67842845     iterations=     8 aa    -0.168066        -2.41285       -0.943412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.52283266     iterations=    11 aa     0.847473        -1.17705        0.450903    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67842845     iterations=    12 aa     0.109502         1.05189        -1.74655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90253291     iterations=    23 aa     -2.25604       -0.392337        0.882639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.43737464     iterations=     7 aa     -2.76345       -0.503291       -0.980977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77629120     iterations=    11 aa     -1.26824       -0.835121        0.766803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91756047     iterations=    14 aa     0.385645         2.23043        -1.13811    
guidesymopt> BEST orientation guidesym value     -20.67842845     for aa    -0.5074128662        -2.429960553        -1.060534612     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3324536     RMS=    0.7008560722E-02
guidesymcheck> mean and sd:         0.3900774673        0.3309362243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7568915362        1.7568915362       -3.6569004970
guidesymcheck> mean and sd:         0.4074374681        0.3498513152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6910151884        2.3080520509       -3.7596544013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12040 E=    -119.743208935377     steps=  112 RMS= 0.73637E-02 Markov E=    -120.332453646249     t=      736.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12041 E=    -119.418875906148     steps=  104 RMS= 0.69184E-02 Markov E=    -120.332453646249     t=      736.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12042 E=    -119.631345214782     steps=   89 RMS= 0.59738E-02 Markov E=    -120.332453646249     t=      736.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12043 E=    -120.332516596898     steps=   90 RMS= 0.66289E-02 Markov E=    -120.332453646249     t=      736.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12044 E=    -119.660862105284     steps=  105 RMS= 0.76899E-02 Markov E=    -120.332516596898     t=      736.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12045 E=    -119.656698364809     steps=   66 RMS= 0.78352E-02 Markov E=    -120.332516596898     t=      736.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12046 E=    -119.835908842891     steps=   99 RMS= 0.75005E-02 Markov E=    -120.332516596898     t=      737.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12047 E=    -120.300702910383     steps=   78 RMS= 0.74914E-02 Markov E=    -120.332516596898     t=      737.0
guidesymopt> initial guidesym value for identity orientation=    -19.51765701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97309914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.45658117     iterations=    10 aa     0.807308       -0.981590        0.290609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87714694     iterations=     9 aa     -1.14209         1.22883        -1.38566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.46622700     iterations=    10 aa    -0.511890        0.458773         2.34592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64022690     iterations=    17 aa     0.728825         2.84293       -0.352936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72065799     iterations=    16 aa      1.24767         1.10636        -1.12054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73372934     iterations=    11 aa      2.02264         2.43833        0.215540    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.17575961     iterations=    11 aa      1.25023         1.63413       -0.402874E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.42139411     iterations=     6 aa     0.539457        -1.86085       -0.180974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.42350536     iterations=    11 aa      1.99272        -1.98402        0.450056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72065799     iterations=     9 aa     -1.80875       -0.578810        -1.69037    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66005663     iterations=    14 aa     -1.03159       -0.230535         1.72806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95829079     iterations=    14 aa     -1.06099        0.954658        -2.32742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11778215     iterations=    10 aa    -0.672769E-01     2.18507        -1.11318    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66005663     iterations=    12 aa    -0.298659        0.912004       -0.991077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71500084     iterations=     8 aa     0.559872         1.78433         1.32641    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66005663     iterations=     9 aa      2.33071        0.903764         1.09375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71500084     iterations=     8 aa     -1.48753       -0.445375E-01   -0.534485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11778215     iterations=     8 aa     -2.09761       -0.889592E-01    0.856894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65998714     iterations=     8 aa     -1.53866         1.00693       -0.552487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97309914     iterations=    10 aa     -2.03870       -0.726724       -0.672933    
guidesymopt> BEST orientation guidesym value     -20.66005663     for aa    -0.2986586010        0.9120043238       -0.9910773931     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3007029     RMS=    0.7491413484E-02
guidesymcheck> mean and sd:         0.3963918997        0.3616151079 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.3106211818        2.3106211818       -3.6915279457
guidesymcheck> mean and sd:         0.4066569304        0.3591578262 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1470647815        2.7820624301       -3.2370656805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12048 E=    -119.723024871010     steps=   80 RMS= 0.71565E-02 Markov E=    -120.300702910383     t=      737.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12049 E=    -119.837012388280     steps=   73 RMS= 0.79115E-02 Markov E=    -120.300702910383     t=      737.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12050 E=    -120.624981813872     steps=   82 RMS= 0.60135E-02 Markov E=    -120.300702910383     t=      737.2
guidesymopt> initial guidesym value for identity orientation=    -19.64822080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02546236    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55670120     iterations=    15 aa    -0.875513        0.375822        0.600715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98374589     iterations=    13 aa    -0.378549        -2.20650        0.463746    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55670120     iterations=    12 aa     -1.00804        -2.36434        -1.23189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98374589     iterations=    30 aa     -1.58247        -1.54136       -0.234558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98374589     iterations=    17 aa     -1.45342        -1.65564       -0.147546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75365772     iterations=     8 aa     -1.32428        -2.66145       -0.111068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00377090     iterations=    16 aa     -1.26170        0.235736        -2.38346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98374589     iterations=     8 aa    -0.634684        0.986233         2.11084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98374589     iterations=    10 aa     0.890010        -2.24589         1.01243    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55670120     iterations=    13 aa     -1.83091        -2.10670        -1.41258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61720985     iterations=     9 aa     -2.33050        -1.37627        0.726231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98374589     iterations=    21 aa     0.618532        0.714091       -0.231548    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14144482     iterations=    10 aa    -0.567645        -1.14410        -2.21177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89896251     iterations=     8 aa     0.772403        -1.63277         2.32650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93531894     iterations=    13 aa     -1.43590         1.14786       -0.753557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14144482     iterations=     9 aa     -1.90020         1.03461        0.346374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98344847     iterations=     8 aa     -1.01454        -1.32276         1.26913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98374589     iterations=    15 aa     0.659129        0.680326       -0.334614    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.55670120     iterations=    10 aa      1.45972        -1.65612       -0.131619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14144482     iterations=     7 aa     0.739071       -0.671762        0.107902    
guidesymopt> BEST orientation guidesym value     -20.55670120     for aa     -1.830905024        -2.106697111        -1.412575584     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6249818     RMS=    0.6013509286E-02
guidesymcheck> mean and sd:         0.4103630074        0.3586908838 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.5142457795        1.5142457795       -3.4348717572
      15        1.8216945601        1.8216945601       -3.0998766704
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12051 E=     -120.6250085470 steps=  106 RMS= 0.62646E-02                               t=      737.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12052 E=     -119.2522250318 steps=   73 RMS= 0.62707E-02                               t=      737.3
guidesymcheck> mean and sd:         0.4055750218        0.3603106765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9349502554        3.7566448155       -3.1918090527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12053 E=    -119.647540270111     steps=  144 RMS= 0.68749E-02 Markov E=    -120.624981813872     t=      737.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12054 E=    -119.756090989129     steps=  113 RMS= 0.71950E-02 Markov E=    -120.624981813872     t=      737.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12055 E=    -120.104953226550     steps=  132 RMS= 0.55802E-02 Markov E=    -120.624981813872     t=      737.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12056 E=    -119.400904942400     steps=   83 RMS= 0.68707E-02 Markov E=    -120.624981813872     t=      737.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12057 E=    -119.940765709266     steps=  149 RMS= 0.53024E-02 Markov E=    -120.624981813872     t=      737.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12058 E=    -120.061584156098     steps=  114 RMS= 0.66218E-02 Markov E=    -120.624981813872     t=      737.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12059 E=    -120.614745331682     steps=  135 RMS= 0.60993E-02 Markov E=    -120.624981813872     t=      737.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12060 E=    -120.613536151793     steps=   71 RMS= 0.67414E-02 Markov E=    -120.624981813872     t=      737.8
guidesymopt> initial guidesym value for identity orientation=    -19.55768664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93807066    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67600459     iterations=    29 aa    -0.536239        0.778906       -0.452536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99273127     iterations=    10 aa      1.12773        0.883840E-01    -1.66959    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99273127     iterations=    10 aa      2.17288        -1.61957         1.45749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22435805     iterations=    14 aa    -0.863832        -1.11201        -2.53236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79809751     iterations=    11 aa     0.115117        0.595062        -2.32565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90755501     iterations=     9 aa    -0.716395         1.87738        -2.06079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99273127     iterations=     9 aa    -0.895386        0.962429         2.36343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82024983     iterations=    10 aa      1.17368        -2.74366        0.759515E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77083898     iterations=     8 aa     -2.27988         1.37789        0.907837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92574187     iterations=     8 aa    -0.476428E-01    -1.34013        -2.40567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60790622     iterations=     7 aa     -2.30656       -0.453115       -0.110799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63870849     iterations=     7 aa      1.35895        0.383715        -2.36613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90261359     iterations=    15 aa     0.194279        -1.76086        -2.10279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90755501     iterations=    16 aa     0.684454        -2.02110        -2.02454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50302763     iterations=    11 aa      2.20015        -1.82502       -0.438201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74952748     iterations=    15 aa    -0.107072E-01    -1.75521       -0.314592E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.50347740     iterations=     9 aa     0.595506       -0.442179        0.932624    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67600459     iterations=    10 aa     0.897683        -2.06073       -0.480982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68011757     iterations=    14 aa     -2.33086        0.303343         1.14412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85204907     iterations=    14 aa      1.93405       -0.496921        -1.11213    
guidesymopt> BEST orientation guidesym value     -20.67600459     for aa     0.8976831233        -2.060729317       -0.4809816537     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6135362     RMS=    0.6741369599E-02
guidesymcheck> mean and sd:         0.3894359410        0.3565649182 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6013060583        1.6013060583       -3.1029009565
      19        1.6212823207        1.6212823207       -3.4700479815
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12061 E=     -119.6547167337 steps=  108 RMS= 0.64047E-02                               t=      737.9
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12062 E=     -118.9395535064 steps=  101 RMS= 0.75408E-02                               t=      738.0
guidesymcheck> mean and sd:         0.3898313345        0.3882038849 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.8591108703        3.4604169287       -2.9211611919
      43        1.9149476508        2.2009658549       -3.8622618547
guidesymcheck> suggest replacing atom       43 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12063 E=     -120.5861601002 steps=  147 RMS= 0.73191E-02                               t=      738.1
guidesymcheck> suggest replacing atom       15 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12064 E=     -120.6122143528 steps=   51 RMS= 0.78372E-02                               t=      738.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12065 E=    -120.086882379067     steps=   95 RMS= 0.71804E-02 Markov E=    -120.613536151793     t=      738.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12066 E=    -119.237777705001     steps=   84 RMS= 0.70069E-02 Markov E=    -120.613536151793     t=      738.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12067 E=    -119.543198134941     steps=   72 RMS= 0.68800E-02 Markov E=    -120.613536151793     t=      738.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12068 E=    -119.658985409158     steps=  119 RMS= 0.77262E-02 Markov E=    -120.613536151793     t=      738.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12069 E=    -119.929429325580     steps=  103 RMS= 0.71897E-02 Markov E=    -120.613536151793     t=      738.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12070 E=    -120.293719086287     steps=   99 RMS= 0.67827E-02 Markov E=    -120.613536151793     t=      738.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12071 E=    -119.717523908578     steps=   80 RMS= 0.74268E-02 Markov E=    -120.613536151793     t=      738.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12072 E=    -119.061135979488     steps=   82 RMS= 0.77458E-02 Markov E=    -120.613536151793     t=      738.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12073 E=    -119.138590111998     steps=  111 RMS= 0.77509E-02 Markov E=    -120.613536151793     t=      738.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12074 E=    -119.688078017454     steps=  101 RMS= 0.62487E-02 Markov E=    -120.613536151793     t=      738.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12075 E=    -120.705576340891     steps=  131 RMS= 0.71056E-02 Markov E=    -120.613536151793     t=      738.7
guidesymopt> initial guidesym value for identity orientation=    -19.65744094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89157454    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16237742     iterations=    14 aa      1.06457        0.850426         2.25023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98400764     iterations=    10 aa    -0.956003        0.982279        -2.52400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96356464     iterations=    12 aa      1.12337        0.528984         2.58972    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16237742     iterations=    19 aa      1.09543        0.724781         2.10132    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93843903     iterations=     6 aa    -0.559495E-01   -0.856258         1.25468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13718618     iterations=    13 aa     0.643885        0.924587        0.124321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85073135     iterations=    16 aa    -0.768067         2.96072       -0.998537    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67488728     iterations=     8 aa    -0.700039        0.532652        0.148885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16237742     iterations=    12 aa    -0.645848         2.10009       -0.792194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98400764     iterations=     8 aa    -0.918883       -0.377179       -0.420675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96356464     iterations=    14 aa     0.387148         2.35178       -0.772385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14878056     iterations=    13 aa    -0.425403         1.08241         1.76469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81572683     iterations=    10 aa     -1.19679         1.51919        -1.69869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83683051     iterations=    11 aa    -0.989051       -0.879690         1.96815    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67488728     iterations=    20 aa      2.02886         1.89543         1.29982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88847881     iterations=    15 aa     -2.18497       -0.549994       -0.385265    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86919186     iterations=    11 aa     0.722792        -2.93157        -1.22245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14878056     iterations=    10 aa      1.43203        -2.04508         1.27640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96356464     iterations=    11 aa    -0.984869         2.03450       -0.147997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84203243     iterations=     6 aa      2.48290       -0.390961         1.30996    
guidesymopt> BEST orientation guidesym value     -20.67488728     for aa    -0.7000390588        0.5326523344        0.1488854075     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7055763     RMS=    0.7105588164E-02
guidesymcheck> mean and sd:         0.3831425721        0.3110612498 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131921336        0.3953104822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.8689274235        2.9653516667       -3.6741536812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12076 E=    -120.796677102475     steps=   61 RMS= 0.52922E-02 Markov E=    -120.705576340891     t=      738.8
guidesymopt> initial guidesym value for identity orientation=    -19.59956943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04186770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89783106     iterations=    13 aa      1.87458         1.48829        0.292148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88674063     iterations=    13 aa     0.859949       -0.890843        -2.75380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86368022     iterations=     8 aa     -2.00459        0.597142       -0.798306E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94128944     iterations=    14 aa      2.05819         1.15418       -0.339166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88674063     iterations=    12 aa     0.866830       -0.868290        -2.72526    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71506202     iterations=     9 aa      1.73756         2.27440       -0.467797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00955628     iterations=    13 aa    -0.660850        -1.93408        0.428177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98779590     iterations=    11 aa     -1.82041        -1.15119         1.47477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88674063     iterations=     9 aa     0.642020        -2.50017         1.04304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79786038     iterations=    26 aa    -0.970281         2.08051         1.33622    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.32814496     iterations=    16 aa     -1.18668        -2.16520        -1.51227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83256515     iterations=     8 aa      2.21155       -0.213577         1.69845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82266105     iterations=    10 aa     -1.88622        -1.69561        0.273061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67814794     iterations=    21 aa     -1.86407         1.03946         1.49004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71494667     iterations=    10 aa     0.522664        0.311617E-01    -2.98881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81463035     iterations=    25 aa     0.224967E-01    -1.55362       -0.775374E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89060266     iterations=    19 aa     0.716189        -1.60610       -0.192437    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59604184     iterations=    14 aa      2.37088        0.846668         1.06034    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59604184     iterations=    16 aa    -0.976539       -0.747588         2.53194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04186770     iterations=     8 aa      1.35065         2.24596        -1.58918    
guidesymopt> BEST orientation guidesym value     -20.59604184     for aa    -0.9765387895       -0.7475878470         2.531937781     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7966771     RMS=    0.5292186497E-02
guidesymcheck> mean and sd:         0.3849057552        0.3113380956 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3941689991        0.3444257159 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5016030157        2.6717184247       -3.5324967126
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12077 E=    -119.641704703548     steps=  116 RMS= 0.66952E-02 Markov E=    -120.796677102475     t=      738.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12078 E=    -119.296826106552     steps=  123 RMS= 0.67248E-02 Markov E=    -120.796677102475     t=      739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12079 E=    -119.398257453138     steps=   67 RMS= 0.75063E-02 Markov E=    -120.796677102475     t=      739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12080 E=    -120.566547729344     steps=   77 RMS= 0.71189E-02 Markov E=    -120.796677102475     t=      739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12081 E=    -120.315659832481     steps=   91 RMS= 0.68323E-02 Markov E=    -120.796677102475     t=      739.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12082 E=    -119.825808725307     steps=   81 RMS= 0.63617E-02 Markov E=    -120.796677102475     t=      739.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12083 E=    -120.935999392432     steps=   63 RMS= 0.63495E-02 Markov E=    -120.796677102475     t=      739.2
guidesymopt> initial guidesym value for identity orientation=    -19.83339477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93136861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85982826     iterations=    11 aa     0.312527        0.371698        -2.87244    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67667853     iterations=    21 aa      2.39498        0.565045        0.976554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13399462     iterations=    13 aa      1.18804       -0.322515        0.506090    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67667853     iterations=    18 aa     0.263418        -2.34730       -0.748555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07495036     iterations=    21 aa     -1.03241       -0.104658       -0.890030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80356581     iterations=    13 aa    -0.815877        0.149137        -1.03138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86632662     iterations=    20 aa     0.423705        0.551412        0.995111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13643067     iterations=    11 aa      1.21567       -0.185648E-01     1.01788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13399462     iterations=    11 aa      1.06045       -0.595040        0.765155E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82856868     iterations=     9 aa      1.59824       -0.121211        -1.36759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07495036     iterations=    10 aa      2.13032        -1.15239        -1.16962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13176165     iterations=     9 aa     -2.39037        -1.42258        -1.29871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07495036     iterations=     9 aa      1.74300         1.24490        0.369505E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96546155     iterations=     8 aa     -2.01776        -1.10270       -0.805813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79118466     iterations=    14 aa      1.22070        -1.40638         1.66496    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67667853     iterations=    11 aa    -0.701978        0.558316        0.125693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79118466     iterations=    15 aa    -0.592280         1.58970         1.15529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93342029     iterations=    19 aa     -2.59685        0.130025        -2.11167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96546155     iterations=    10 aa      1.15307        0.174091        -1.96464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79118466     iterations=    12 aa      1.62156        0.592164        -1.27258    
guidesymopt> BEST orientation guidesym value     -20.67667853     for aa     0.2634177386        -2.347296369       -0.7485546724     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9359994     RMS=    0.6349502101E-02
guidesymcheck> mean and sd:         0.4218669860        0.3693176310 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4286231826        0.3421457352 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12084 E=    -120.584412785033     steps=   65 RMS= 0.63093E-02 Markov E=    -120.935999392432     t=      739.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12085 E=    -118.943753032336     steps=   71 RMS= 0.73044E-02 Markov E=    -120.935999392432     t=      739.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12086 E=    -119.136754426543     steps=  123 RMS= 0.64129E-02 Markov E=    -120.935999392432     t=      739.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12087 E=    -119.834682424749     steps=  124 RMS= 0.55948E-02 Markov E=    -120.935999392432     t=      739.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12088 E=    -120.935720258860     steps=   57 RMS= 0.72938E-02 Markov E=    -120.935999392432     t=      739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12089 E=    -120.936336763855     steps=   52 RMS= 0.64165E-02 Markov E=    -120.935720258860     t=      739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12090 E=    -120.377332396894     steps=   85 RMS= 0.58964E-02 Markov E=    -120.936336763855     t=      739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12091 E=    -120.229357708849     steps=  111 RMS= 0.67672E-02 Markov E=    -120.936336763855     t=      739.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12092 E=    -120.651437027116     steps=   81 RMS= 0.79556E-02 Markov E=    -120.936336763855     t=      739.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12093 E=    -119.705375514277     steps=   78 RMS= 0.78132E-02 Markov E=    -120.936336763855     t=      739.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12094 E=    -120.935281474759     steps=   56 RMS= 0.76040E-02 Markov E=    -120.936336763855     t=      739.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12095 E=    -120.935862013414     steps=   48 RMS= 0.58544E-02 Markov E=    -120.935281474759     t=      739.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12096 E=    -119.981783582541     steps=   92 RMS= 0.54972E-02 Markov E=    -120.935862013414     t=      739.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12097 E=    -120.935855125509     steps=   72 RMS= 0.63280E-02 Markov E=    -120.935862013414     t=      739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12098 E=    -120.735199747508     steps=  146 RMS= 0.38144E-02 Markov E=    -120.935855125509     t=      740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12099 E=    -120.936535659780     steps=   80 RMS= 0.50597E-02 Markov E=    -120.935855125509     t=      740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12100 E=    -120.508953315575     steps=   84 RMS= 0.52528E-02 Markov E=    -120.936535659780     t=      740.1
guidesymopt> initial guidesym value for identity orientation=    -19.96364151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84085277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39757439     iterations=    15 aa      1.50576        -1.70241         1.52919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20881136     iterations=    12 aa    -0.175923        0.738973E-02     1.16458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40102385     iterations=    20 aa     -2.08999       -0.541530         1.01515    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84085277     iterations=    18 aa    -0.851230        0.345726        0.705149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40102385     iterations=    18 aa     0.792664         2.31628        -1.53040    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84085277     iterations=    20 aa    -0.823302        0.393828        0.593001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39757439     iterations=    10 aa     -1.32622        -1.38149       -0.363972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01021086     iterations=    14 aa     0.777848       -0.462374         1.96301    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84085277     iterations=    12 aa     0.439730E-01     1.00765        -1.57202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88108663     iterations=    11 aa    -0.884056         1.86778         1.59033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13471539     iterations=    13 aa    -0.831411        0.264668        -1.25706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20881136     iterations=    10 aa      1.47886        -2.59698       -0.103234    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84085277     iterations=    16 aa      2.04356         1.89158         1.33960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20881136     iterations=    14 aa    -0.698452E-01    0.159797        -1.06354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24558228     iterations=    14 aa     -1.75615       -0.182222E-01     1.84193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20881136     iterations=    24 aa     -2.88383        -1.41225       -0.236114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40102385     iterations=    10 aa      1.18893       -0.593920E-01    0.914335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40102385     iterations=     9 aa    -0.360641         2.13573        -1.03439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92715196     iterations=    10 aa     -1.15701         2.71198        0.561507    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84085277     iterations=    17 aa     0.465266        -2.27845       -0.637119    
guidesymopt> BEST orientation guidesym value     -20.84085277     for aa     0.4397302839E-01     1.007650261        -1.572016042     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5089533     RMS=    0.5252766982E-02
guidesymcheck> mean and sd:         0.4230838042        0.3220577055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5638619249        1.5638619249       -3.5221488445
guidesymcheck> mean and sd:         0.4298578437        0.3392191666 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12101 E=    -120.121462362055     steps=  113 RMS= 0.76426E-02 Markov E=    -120.508953315575     t=      740.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12102 E=    -119.861976073117     steps=   83 RMS= 0.71809E-02 Markov E=    -120.508953315575     t=      740.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12103 E=    -119.158447427785     steps=  105 RMS= 0.76975E-02 Markov E=    -120.508953315575     t=      740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12104 E=    -120.208545277650     steps=   52 RMS= 0.74825E-02 Markov E=    -120.508953315575     t=      740.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12105 E=    -119.819983659908     steps=   71 RMS= 0.71419E-02 Markov E=    -120.508953315575     t=      740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12106 E=    -120.507723285616     steps=   54 RMS= 0.62770E-02 Markov E=    -120.508953315575     t=      740.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12107 E=    -118.470305477453     steps=  112 RMS= 0.70498E-02 Markov E=    -120.507723285616     t=      740.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12108 E=    -120.673851509646     steps=   78 RMS= 0.59311E-02 Markov E=    -120.507723285616     t=      740.5
guidesymopt> initial guidesym value for identity orientation=    -19.73877426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04813742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87280259     iterations=    11 aa      2.36340        0.140911       -0.266136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88637770     iterations=     8 aa      1.85907        0.321983         2.07545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03879369     iterations=    14 aa     0.766039E-01    0.388803        -1.82817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91825338     iterations=     7 aa      1.30082       -0.695370       -0.536896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98132342     iterations=     7 aa     -2.11497       -0.499804         1.36086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83906517     iterations=    11 aa     -3.16250       -0.278651E-01    0.329418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00548134     iterations=    13 aa     0.422801        -1.71850       -0.278894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91449286     iterations=     9 aa     0.870170        -1.59566        0.972992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84735749     iterations=    12 aa     -1.03212        0.932182       -0.747692    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97332914     iterations=    19 aa    -0.487625        -2.41622        -1.02094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91449286     iterations=    24 aa     -1.41564        0.977285         1.80138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98871126     iterations=    18 aa     0.875227        -2.16526         1.38102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82858571     iterations=    13 aa     0.103443        0.619563E-01    0.119113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24267127     iterations=    11 aa      1.13320       -0.188939        0.719489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04813742     iterations=    12 aa    -0.688664         1.22158         1.71971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83906517     iterations=    11 aa    -0.434001E-01     2.93340        0.580854E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88637770     iterations=     9 aa     -2.10954       -0.308169         1.82914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97390031     iterations=    13 aa    -0.639333E-01   -0.766674       -0.130014    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97332914     iterations=    15 aa    -0.273841        0.909687       -0.958275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75567147     iterations=     7 aa    -0.884584         1.87405         1.61100    
guidesymopt> BEST orientation guidesym value     -20.97332914     for aa    -0.2738407026        0.9096873901       -0.9582745788     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6738515     RMS=    0.5931054653E-02
guidesymcheck> mean and sd:         0.3627948313        0.2967546350 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3778321045        0.3420776788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4815658871        2.2239177265       -3.8777562519
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12109 E=    -119.218155372507     steps=  131 RMS= 0.67903E-02 Markov E=    -120.673851509646     t=      740.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12110 E=    -120.179360570317     steps=   77 RMS= 0.69279E-02 Markov E=    -120.673851509646     t=      740.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12111 E=    -120.504964113241     steps=   84 RMS= 0.76465E-02 Markov E=    -120.673851509646     t=      740.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12112 E=    -120.674005033815     steps=   70 RMS= 0.69927E-02 Markov E=    -120.673851509646     t=      740.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12113 E=    -120.455643673112     steps=   94 RMS= 0.76166E-02 Markov E=    -120.674005033815     t=      740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12114 E=    -120.358976517925     steps=   68 RMS= 0.70119E-02 Markov E=    -120.674005033815     t=      740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12115 E=    -120.176935238172     steps=  206 RMS= 0.57543E-02 Markov E=    -120.674005033815     t=      741.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12116 E=    -120.936385522933     steps=   77 RMS= 0.56438E-02 Markov E=    -120.674005033815     t=      741.0
guidesymopt> initial guidesym value for identity orientation=    -19.82755516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00603940    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06033754     iterations=    12 aa    -0.240202         1.22356         1.49799    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.13048569     iterations=    10 aa     0.661215E-02     2.42111        0.584120    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.24053669     iterations=    14 aa     0.566105        -1.03756       -0.867891    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95956637     iterations=    13 aa     0.755097         1.03162        -2.63439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74396635     iterations=     7 aa     -1.85480         2.33245        0.229131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90872792     iterations=    10 aa      1.15725        0.924930         1.42162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24053669     iterations=     8 aa     -1.89362        -1.44309         1.43892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90149684     iterations=    11 aa     -1.30197        0.796116       -0.979904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12167909     iterations=    16 aa    -0.495037        0.947071         2.32270    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04327996     iterations=     9 aa      1.09115         1.11276        -1.76571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93515057     iterations=    12 aa      2.01024       -0.463025        -2.45492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24053669     iterations=     6 aa     -2.01588        0.330622        0.532452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00603940     iterations=    16 aa    -0.362120        0.118181         1.11436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13048569     iterations=     9 aa      1.79657         1.52381       -0.253491    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95956637     iterations=    13 aa      2.16938         1.59777         1.27602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88942376     iterations=     7 aa     -1.28274        0.539200        -2.33309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67895206     iterations=     8 aa     0.577406        -1.43073        0.617625    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95956637     iterations=    10 aa      2.04200       -0.977691        0.326363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97930339     iterations=     7 aa    -0.110538        0.321520E-01    0.983018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12167909     iterations=     8 aa     0.419604        -2.47669        0.883984    
guidesymopt> BEST orientation guidesym value     -20.95956637     for aa      2.169376916         1.597769245         1.276023481     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9363855     RMS=    0.5643802852E-02
guidesymcheck> mean and sd:         0.3883607840        0.3388365520 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3749989924        0.2982516213 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12117 E=    -120.935958539369     steps=   61 RMS= 0.58899E-02 Markov E=    -120.936385522933     t=      741.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12118 E=    -119.161551624145     steps=  120 RMS= 0.75416E-02 Markov E=    -120.935958539369     t=      741.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12119 E=    -119.602220656777     steps=   95 RMS= 0.70667E-02 Markov E=    -120.935958539369     t=      741.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12120 E=    -120.319522274195     steps=   76 RMS= 0.78993E-02 Markov E=    -120.935958539369     t=      741.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12121 E=    -119.953852854226     steps=   82 RMS= 0.73549E-02 Markov E=    -120.935958539369     t=      741.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12122 E=    -119.080262485830     steps=   93 RMS= 0.77683E-02 Markov E=    -120.935958539369     t=      741.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12123 E=    -120.358955805165     steps=  126 RMS= 0.76104E-02 Markov E=    -120.935958539369     t=      741.4
guidesymopt> initial guidesym value for identity orientation=    -19.89396040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98508612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94001602     iterations=    14 aa      1.95564       -0.837628         1.70313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95121533     iterations=     8 aa    -0.349406         1.30254       -0.905242E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32335553     iterations=    19 aa     0.322999        -2.19325         1.12924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25732989     iterations=     8 aa     -2.42553        0.692471        -1.08153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98508612     iterations=    23 aa    -0.123237       -0.874397E-01     3.87874    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32335553     iterations=     9 aa      1.22978        0.618405E-01    -1.30231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93210682     iterations=    10 aa     -1.56251         1.89206       -0.388465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95121533     iterations=     7 aa     -1.44975        0.491252         1.53423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19505245     iterations=     9 aa     -1.00303       -0.221464       -0.692510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21335403     iterations=    29 aa    -0.289074E-01    -1.33415        -1.72685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16846995     iterations=     7 aa    -0.949510E-01     2.06517        -2.29616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98508612     iterations=    11 aa    -0.891819E-01    0.172135E-01     2.26546    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34860441     iterations=     8 aa    -0.923415       -0.582042       -0.567800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21335403     iterations=    31 aa      1.23216        0.546089         1.77878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95121533     iterations=    13 aa     -1.93037        -1.16731        -1.75530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32335553     iterations=    19 aa     -1.24550        -1.58024        0.147562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94444439     iterations=    17 aa     0.437806        0.108864       -0.472678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16846995     iterations=     7 aa     0.581392         2.00247         1.79595    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80538379     iterations=     6 aa    -0.706296        0.563236        0.223011    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80538379     iterations=    11 aa      1.98029         2.04481         1.37701    
guidesymopt> BEST orientation guidesym value     -20.80538379     for aa    -0.7062963974        0.5632359094        0.2230112336     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3589558     RMS=    0.7610438328E-02
guidesymcheck> mean and sd:         0.4085905409        0.3330616353 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7081728740        1.7081728740       -2.7337814508
guidesymcheck> mean and sd:         0.4109132015        0.3295972419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6952829626        2.8826389997       -3.2536235465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12124 E=    -119.479520038795     steps=   83 RMS= 0.77581E-02 Markov E=    -120.358955805165     t=      741.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12125 E=    -119.922324721423     steps=  113 RMS= 0.61322E-02 Markov E=    -120.358955805165     t=      741.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12126 E=    -119.964140502976     steps=  127 RMS= 0.61787E-02 Markov E=    -120.358955805165     t=      741.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12127 E=    -118.520461495527     steps=  102 RMS= 0.69129E-02 Markov E=    -120.358955805165     t=      741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12128 E=    -118.789855315780     steps=   91 RMS= 0.71842E-02 Markov E=    -120.358955805165     t=      741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12129 E=    -119.573175483076     steps=  109 RMS= 0.77539E-02 Markov E=    -120.358955805165     t=      741.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12130 E=    -119.259236543101     steps=  150 RMS= 0.62201E-02 Markov E=    -120.358955805165     t=      741.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12131 E=    -120.159837775702     steps=   63 RMS= 0.71731E-02 Markov E=    -120.358955805165     t=      741.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12132 E=    -119.622141790586     steps=  108 RMS= 0.69361E-02 Markov E=    -120.358955805165     t=      742.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12133 E=    -120.160346055370     steps=   91 RMS= 0.59497E-02 Markov E=    -120.358955805165     t=      742.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12134 E=    -119.838304720973     steps=  139 RMS= 0.52610E-02 Markov E=    -120.358955805165     t=      742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12135 E=    -120.359436876826     steps=   73 RMS= 0.63807E-02 Markov E=    -120.358955805165     t=      742.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12136 E=    -120.359119459874     steps=   75 RMS= 0.64704E-02 Markov E=    -120.359436876826     t=      742.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12137 E=    -120.359706555841     steps=   82 RMS= 0.60913E-02 Markov E=    -120.359119459874     t=      742.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12138 E=    -118.983729322857     steps=  112 RMS= 0.72011E-02 Markov E=    -120.359706555841     t=      742.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12139 E=    -120.144053476247     steps=  126 RMS= 0.77765E-02 Markov E=    -120.359706555841     t=      742.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12140 E=    -120.212745169545     steps=   87 RMS= 0.77071E-02 Markov E=    -120.359706555841     t=      742.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12141 E=    -120.516234153367     steps=   92 RMS= 0.57411E-02 Markov E=    -120.359706555841     t=      742.5
guidesymopt> initial guidesym value for identity orientation=    -20.00215535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27452482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03825469     iterations=     8 aa     0.912975        -1.58343        0.915320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23755855     iterations=     9 aa     0.845278       -0.598973        0.319861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17343592     iterations=     9 aa    -0.346440        -1.12088        -2.60711    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01067949     iterations=    11 aa      2.40522       -0.387955E-01    0.772056    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01067949     iterations=     7 aa      1.33345        -1.84984       -0.172439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29213550     iterations=    11 aa      1.80271         1.50277       -0.235484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94247636     iterations=    11 aa     0.109485        -1.84245        -2.14715    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01067949     iterations=    10 aa      2.37938       -0.177691        0.718008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48056463     iterations=    21 aa     -1.13048       -0.240155        -1.26835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39307327     iterations=    14 aa     -1.17261         1.67006       -0.472912    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01067949     iterations=    18 aa      2.17266       -0.799623        0.446298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17233007     iterations=     7 aa    -0.394142        -1.82219         2.00499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04226775     iterations=     9 aa      1.83359       -0.436318         1.27345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23755855     iterations=     9 aa      1.17495        0.190990         1.71304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33991751     iterations=    13 aa     -1.51755        -1.56750       -0.180320E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23755855     iterations=    11 aa     -1.13329         1.79294       -0.256165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48056463     iterations=    11 aa    -0.352614        -1.02783        0.583451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27452482     iterations=     9 aa      2.83484        -1.06692        0.997230E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04226775     iterations=     9 aa     0.485987        -1.63786       -0.251534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48056463     iterations=    18 aa      2.05323        0.662623       -0.726192    
guidesymopt> BEST orientation guidesym value     -21.01067949     for aa      1.333454237        -1.849838958       -0.1724394053     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5162342     RMS=    0.5741105382E-02
guidesymcheck> mean and sd:         0.3928870135        0.3444379209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7119434269        1.7119434269       -2.7303714703
guidesymcheck> mean and sd:         0.3850922959        0.3371506816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7544255973        2.1343289138       -2.8650971902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12142 E=    -118.989238431630     steps=  115 RMS= 0.54940E-02 Markov E=    -120.516234153367     t=      742.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12143 E=    -119.584459304307     steps=  172 RMS= 0.72229E-02 Markov E=    -120.516234153367     t=      742.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12144 E=    -120.521546867955     steps=  100 RMS= 0.45147E-02 Markov E=    -120.516234153367     t=      742.7
guidesymopt> initial guidesym value for identity orientation=    -20.04052790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17340350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44112316     iterations=     6 aa    -0.150297        -1.10284        0.926285    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44112316     iterations=    29 aa    -0.955700       -0.537033       -0.736360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42982641     iterations=    14 aa     -1.32296        -1.56820        0.131959    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44112316     iterations=    22 aa      2.32686       -0.782923        -1.37603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93648994     iterations=     8 aa      1.15409        0.678163        0.205675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42183898     iterations=     7 aa     0.717155        0.669152       -0.133300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11772327     iterations=    14 aa     0.820299        0.481381         1.89550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29280077     iterations=    26 aa     0.279642E-01   -0.879863         1.24737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17340350     iterations=    18 aa     -2.64141        -1.73268       -0.171386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91419150     iterations=     8 aa     -1.38933        -2.10853         1.10117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29280077     iterations=     6 aa    -0.387560       -0.725650        0.266390    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87892363     iterations=    13 aa     0.528797         1.00727        -2.37474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42183898     iterations=    11 aa    -0.529839E-01    -2.28209        0.806769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98193278     iterations=    13 aa      2.02705        0.534305E-01     1.63297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44112316     iterations=    12 aa     0.263547         2.12121        0.635524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90578923     iterations=    14 aa      1.84328        0.277731        -1.87186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17340350     iterations=    10 aa     0.674099E-04    0.122735        -1.56196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98193278     iterations=     8 aa      1.09553         1.34252        -1.77723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89384265     iterations=    12 aa    -0.134483        -1.71811       -0.373859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98193278     iterations=    13 aa    -0.399770         1.39198       -0.263664    
guidesymopt> BEST orientation guidesym value     -20.87892363     for aa     0.5287969789         1.007270181        -2.374743000     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5215469     RMS=    0.4514656216E-02
guidesymcheck> mean and sd:         0.4102132024        0.3618690369 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5322114911        1.5322114911       -2.9101495969
      19        1.8908862316        1.8908862316       -3.2972719662
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12145 E=     -119.8298983361 steps=   64 RMS= 0.53477E-02                               t=      742.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12146 E=     -120.1629921032 steps=   67 RMS= 0.64069E-02                               t=      742.9
guidesymcheck> mean and sd:         0.4046203864        0.3461474803 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.5322114911        1.9848937794       -3.6224622972
      47        1.6700928197        2.1885351389       -2.7140709432
guidesymcheck> suggest replacing atom       47 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12147 E=     -119.9952985331 steps=   55 RMS= 0.56475E-02                               t=      742.9
guidesymcheck> suggest replacing atom       43 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12148 E=     -120.2541680840 steps=   83 RMS= 0.61615E-02                               t=      742.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12149 E=    -119.782832357699     steps=  106 RMS= 0.55463E-02 Markov E=    -120.521546867955     t=      743.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12150 E=    -118.297819898366     steps=   86 RMS= 0.60492E-02 Markov E=    -120.521546867955     t=      743.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12151 E=    -120.505219948401     steps=   83 RMS= 0.68706E-02 Markov E=    -120.521546867955     t=      743.1
guidesymopt> initial guidesym value for identity orientation=    -20.03681290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47450512    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98019598     iterations=    12 aa      1.10857        0.754268        0.302494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83740635     iterations=    12 aa     -1.36823        0.321174       -0.997082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20361858     iterations=     8 aa      1.52618         2.53699       -0.150257    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48535126     iterations=     7 aa     0.897687        0.626647       -0.282446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36037984     iterations=     9 aa      1.19584        0.727633         2.00576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47450512     iterations=    11 aa     -1.01681         1.05345         2.65267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31294892     iterations=    16 aa     -1.35840         1.61981       -0.869104E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05219055     iterations=    11 aa    -0.542931        -1.73857        -1.12564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09744826     iterations=    11 aa     0.885711        0.375452         1.97985    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96135649     iterations=    16 aa    -0.593798        0.628493       -0.770680E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31294892     iterations=    13 aa     -2.18700        0.327565        0.757789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21635912     iterations=     6 aa     -1.46596        0.141652       -0.251825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48535126     iterations=    13 aa     -1.16805        -1.69716        0.250051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12859654     iterations=    11 aa     0.848391        0.368865E-01    0.972542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05219055     iterations=    19 aa     -1.88256        -1.21651        -1.98611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97370775     iterations=    13 aa     -1.32803       -0.970930         1.84410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09744826     iterations=     6 aa     0.848470       -0.407591E-01     1.14627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83740635     iterations=    12 aa     -1.26159       -0.436453       -0.501778E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21635912     iterations=    17 aa      1.32632         1.18149        0.993897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08244994     iterations=    11 aa     0.130513        0.467606         1.61517    
guidesymopt> BEST orientation guidesym value     -20.96135649     for aa    -0.5937982318        0.6284932951       -0.7706803999E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5052199     RMS=    0.6870602058E-02
guidesymcheck> mean and sd:         0.3958766794        0.3410915300 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4373039416        1.4373039416       -2.8659142230
      19        1.6744433416        1.6744433416       -3.2346176773
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12152 E=     -119.8291855744 steps=   69 RMS= 0.78051E-02                               t=      743.2
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12153 E=     -120.1633339732 steps=   66 RMS= 0.72432E-02                               t=      743.2
guidesymcheck> mean and sd:         0.3943380993        0.3417336183 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.4373039416        1.9172773170       -3.6231650384
      47        1.6738543743        2.1664595995       -2.7150845404
guidesymcheck> suggest replacing atom       47 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12154 E=     -119.9954756623 steps=   52 RMS= 0.50290E-02                               t=      743.2
guidesymcheck> suggest replacing atom       43 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12155 E=     -120.5893809306 steps=  109 RMS= 0.75228E-02                               t=      743.3
guidesymcheck> new minimum improves the energy from     -120.5052199     to     -120.5893809    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12156 E=    -119.793474511452     steps=   71 RMS= 0.78452E-02 Markov E=    -120.589380930628     t=      743.3
guidesymopt> initial guidesym value for identity orientation=    -19.75162310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36089891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38591246     iterations=     9 aa     -2.37280        -1.76476        -1.30941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77603074     iterations=    13 aa    -0.593856        -2.71691        0.565267    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38591246     iterations=    15 aa     0.849768        0.897977        -2.76905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91066352     iterations=    16 aa    -0.213815         1.80389         1.14424    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38591246     iterations=    32 aa      2.38035         1.24327         1.15288    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38591246     iterations=    17 aa    -0.766651        -2.43593       -0.991842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37577770     iterations=    14 aa    -0.541465         2.25992        0.971873    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67576201     iterations=     7 aa    -0.784195        -1.58974       -0.688838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67576201     iterations=     9 aa    -0.241305        -1.71072       -0.223852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84824149     iterations=     7 aa      2.20884        0.694722         1.92066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31130301     iterations=    15 aa      2.33718       -0.372726       -0.920314    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38591246     iterations=     9 aa    -0.387708        -2.45659       -0.874944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86975004     iterations=    20 aa      2.43753        -1.18123         1.64895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90139047     iterations=    10 aa      1.28186        0.861399         1.19918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73832119     iterations=    11 aa    -0.117565        -1.75769         1.50674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86975004     iterations=    14 aa    -0.547263        -1.98362        0.261764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36089891     iterations=    18 aa      1.13495        -1.92010       -0.316283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83376971     iterations=     9 aa      1.04682       -0.802017       -0.121352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84824149     iterations=    14 aa     -1.84885       -0.873682         2.45063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94999238     iterations=    15 aa     -1.41239         1.70469       -0.102168E-01
guidesymopt> BEST orientation guidesym value     -20.38591246     for aa     0.8497679385        0.8979769231        -2.769050039     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5893809     RMS=    0.7845200287E-02
guidesymcheck> mean and sd:         0.5146035736        0.4066569446 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4766663329        0.3704405969 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6387926745        3.3713107383       -3.5511090536
      47        1.7363546280        2.4030711833       -3.2078385601
guidesymcheck> suggest replacing atom       47 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12157 E=     -119.7793761856 steps=   79 RMS= 0.75913E-02                               t=      743.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12158 E=     -119.8925283011 steps=  118 RMS= 0.76681E-02                               t=      743.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12159 E=    -119.088789199581     steps=  132 RMS= 0.78491E-02 Markov E=    -120.589380930628     t=      743.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12160 E=    -120.245541446391     steps=  119 RMS= 0.67663E-02 Markov E=    -120.589380930628     t=      743.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12161 E=    -120.335184360750     steps=   88 RMS= 0.61849E-02 Markov E=    -120.589380930628     t=      743.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12162 E=    -120.343178982743     steps=  101 RMS= 0.66809E-02 Markov E=    -120.589380930628     t=      743.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12163 E=    -120.183356993421     steps=   86 RMS= 0.78622E-02 Markov E=    -120.589380930628     t=      743.8
guidesymopt> initial guidesym value for identity orientation=    -20.03153850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92269046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31871211     iterations=    11 aa      2.27669       -0.691662        -1.08148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93872577     iterations=     7 aa    -0.158337       -0.385667         2.28261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90566527     iterations=    15 aa     0.186572         2.04963       -0.239984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53899095     iterations=    13 aa    -0.192794        -1.10750        0.841679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24874355     iterations=    12 aa     0.834026       -0.220601        0.373140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39371545     iterations=    17 aa     0.120841       -0.974289       -0.901684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53899095     iterations=    19 aa    -0.223529        -1.09710        0.790607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11566328     iterations=    11 aa      3.00900       -0.733758       -0.460415    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92269046     iterations=    13 aa     -2.90258        -1.24617        -1.34663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10571858     iterations=    11 aa     -2.17135       -0.891173E-01    -1.91441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16898895     iterations=    11 aa     0.408298        -1.16408        -2.00442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10571858     iterations=    12 aa    -0.102218         1.46717        0.346956    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92269046     iterations=    16 aa      2.23118         1.62911         1.24670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09737375     iterations=     7 aa    -0.505724        -1.55858        -2.44329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10423094     iterations=    12 aa     0.271298        -2.13424        0.721665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02208110     iterations=     8 aa     0.170089E-01     2.32684        -2.04706    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92269046     iterations=     8 aa    -0.176215        0.882267        -1.06194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53899095     iterations=    10 aa      2.28032       -0.100477        -1.13973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28203061     iterations=    10 aa    -0.314823E-01    0.224411        -1.37567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53899095     iterations=    18 aa      1.67231         1.22841       -0.365142    
guidesymopt> BEST orientation guidesym value     -20.92269046     for aa      2.231176337         1.629113561         1.246697176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1833570     RMS=    0.7862198225E-02
guidesymcheck> mean and sd:         0.4119395545        0.3062859323 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4004508452        0.2842513294 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12164 E=    -119.475503245439     steps=   86 RMS= 0.55874E-02 Markov E=    -120.183356993421     t=      743.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12165 E=    -120.446323390328     steps=  149 RMS= 0.69842E-02 Markov E=    -120.183356993421     t=      744.0
guidesymopt> initial guidesym value for identity orientation=    -20.10547237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81965330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81965330     iterations=    12 aa    -0.707603        0.520132        0.296177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82886588     iterations=    10 aa     0.880661       -0.792574         1.55815    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81965330     iterations=    11 aa     0.403259         1.01257        -2.13485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81404011     iterations=    10 aa     0.689430        -1.49239       -0.558979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26539026     iterations=     9 aa     0.939882       -0.853230       -0.201130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23748841     iterations=     9 aa    -0.374299        -2.71138         1.56573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08990743     iterations=    11 aa      2.04253        0.182092        0.359853E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47130231     iterations=     7 aa    -0.293584E-01     2.15925        0.880669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07592804     iterations=    10 aa    -0.347121        -1.54523       -0.950498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00944293     iterations=    15 aa     -1.16808        -1.28873         1.05348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26539026     iterations=     9 aa     0.451090         2.16107        -1.48381    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81965330     iterations=     9 aa    -0.984636       -0.766524         2.65050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06516720     iterations=     9 aa    -0.906123         1.49042        0.927922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54823344     iterations=    11 aa     -1.60004        -1.29137        0.503879E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18454598     iterations=    11 aa     -2.24252        0.861750        0.593717    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81965330     iterations=    20 aa      2.24004       -0.628480        0.539269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00653031     iterations=    13 aa      1.88625       -0.769523E-01    0.846984E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34755279     iterations=    12 aa     -2.19589        -1.00640        0.975013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06516720     iterations=     8 aa    -0.270255        -1.46198       -0.178193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24918799     iterations=    17 aa    -0.587749         2.70162         1.10682    
guidesymopt> BEST orientation guidesym value     -20.81965330     for aa    -0.7076033647        0.5201320453        0.2961774600     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4463234     RMS=    0.6984172694E-02
guidesymcheck> mean and sd:         0.4483592259        0.3257306276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4429753245        0.3106616640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4468263270        1.9818426945       -3.4617640634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12166 E=    -119.442111257842     steps=   74 RMS= 0.75884E-02 Markov E=    -120.446323390328     t=      744.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12167 E=    -120.382059153053     steps=   73 RMS= 0.76698E-02 Markov E=    -120.446323390328     t=      744.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12168 E=    -119.474687249324     steps=  135 RMS= 0.67564E-02 Markov E=    -120.446323390328     t=      744.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12169 E=    -120.105688057129     steps=  190 RMS= 0.58440E-02 Markov E=    -120.446323390328     t=      744.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12170 E=    -120.001895223469     steps=  246 RMS= 0.62275E-02 Markov E=    -120.446323390328     t=      744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12171 E=    -119.130742885829     steps=   91 RMS= 0.71421E-02 Markov E=    -120.446323390328     t=      744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12172 E=    -118.755329852854     steps=   61 RMS= 0.48085E-02 Markov E=    -120.446323390328     t=      744.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12173 E=    -119.903133779614     steps=  101 RMS= 0.74620E-02 Markov E=    -120.446323390328     t=      744.5
guidesymopt> initial guidesym value for identity orientation=    -20.18072126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45185230    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61666561     iterations=    11 aa    -0.211351         1.08565         1.83068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48251978     iterations=    10 aa     -1.91539        -1.17591        0.885124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44519968     iterations=    14 aa     -2.31219        0.899024       -0.849872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14092494     iterations=    17 aa    -0.430977         1.48139        -1.63588    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69228920     iterations=    16 aa    -0.235754        -1.12018        0.786425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19524922     iterations=    13 aa     0.902980         2.14068         1.33245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38918342     iterations=    10 aa     -1.44915        -2.15213         1.01586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23766405     iterations=     9 aa     -1.20679        -1.27546        -1.31059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32226485     iterations=    16 aa     -3.22552       -0.271050       -0.632324E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44519968     iterations=    16 aa     0.660582        -2.61067         1.15098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45655217     iterations=    11 aa     0.958413        0.258342         1.44862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23766405     iterations=    10 aa     0.620324         1.48504       -0.781182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34132457     iterations=     7 aa    -0.970568        -1.41472        -1.56000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48251978     iterations=    16 aa     -1.49515        -1.89195         1.23050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38742954     iterations=    15 aa     0.564795       -0.755825       -0.313628    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87292842     iterations=    12 aa    -0.994124       -0.758336         2.63121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61666561     iterations=    14 aa     -1.04838        -1.96027        0.353488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66834764     iterations=    11 aa     -1.26326        0.842184        -2.39885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69228920     iterations=    12 aa    -0.691291       -0.870117       -0.416880E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45655217     iterations=    13 aa     0.662781       -0.620222       -0.434262    
guidesymopt> BEST orientation guidesym value     -20.87292842     for aa    -0.9941235569       -0.7583364209         2.631205378     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9031338     RMS=    0.7461991231E-02
guidesymcheck> mean and sd:         0.4554436888        0.3852719344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6980166639        1.6980166639       -3.0050502529
guidesymcheck> mean and sd:         0.4784781796        0.4159919607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8050670321        2.2699594425       -3.4435177070
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12174 E=    -118.703362945196     steps=  110 RMS= 0.72473E-02 Markov E=    -119.903133779614     t=      744.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12175 E=    -119.533999940773     steps=  175 RMS= 0.78053E-02 Markov E=    -119.903133779614     t=      744.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12176 E=    -119.899588983208     steps=  130 RMS= 0.58384E-02 Markov E=    -119.903133779614     t=      744.8
guidesymopt> initial guidesym value for identity orientation=    -20.09727054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80366670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25031829     iterations=     9 aa    -0.365462         1.77497       -0.171893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34964878     iterations=     9 aa    -0.620064         1.05263        -1.16801    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80366670     iterations=    12 aa    -0.759407       -0.544861       -0.492793E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47810391     iterations=    15 aa     0.144456        0.646107        0.851431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28385342     iterations=    13 aa     0.786236        0.507541         1.14457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30585661     iterations=     7 aa     0.691550         1.79167         1.98076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77841409     iterations=    14 aa    -0.872539        0.486570        0.281339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63431167     iterations=    14 aa     -1.85863         1.12646        0.225325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55430495     iterations=    12 aa      1.87485        0.315717        -2.15265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34992509     iterations=     6 aa      1.64447       -0.381277E-01   -0.112655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48773029     iterations=    12 aa      1.92289        -2.23776       -0.488778E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60786896     iterations=    15 aa     0.431444         2.03650        0.479671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25031829     iterations=     7 aa     -1.80789        0.793252         1.14908    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55430495     iterations=     7 aa     -1.58374        -1.09798        -1.36475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45104122     iterations=    16 aa     -2.18872         1.41807        -1.33448    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80366670     iterations=    15 aa     0.100129         2.38321        0.927451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16144608     iterations=    10 aa     -1.83850        -1.21737        0.493214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47810391     iterations=     7 aa      2.03187        -2.07449        0.955786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55430495     iterations=     9 aa    -0.228085         1.41875        0.282239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26299897     iterations=     8 aa     -1.35403        -1.02026         1.58663    
guidesymopt> BEST orientation guidesym value     -20.80366670     for aa     0.1001291782         2.383209565        0.9274508449     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8995890     RMS=    0.5838439328E-02
guidesymcheck> mean and sd:         0.4920069793        0.3431769395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.8540650871        1.8540650871       -2.8859601496
guidesymcheck> mean and sd:         0.4995165228        0.3426920349 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6060026945        2.2122658680       -3.4726728002
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12177 E=    -119.897997348010     steps=   97 RMS= 0.71288E-02 Markov E=    -119.899588983208     t=      744.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12178 E=    -119.080997680784     steps=   68 RMS= 0.75343E-02 Markov E=    -119.897997348010     t=      744.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12179 E=    -119.623242618860     steps=  127 RMS= 0.79955E-02 Markov E=    -119.897997348010     t=      745.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12180 E=    -119.865755060159     steps=   69 RMS= 0.69712E-02 Markov E=    -119.897997348010     t=      745.0
guidesymopt> initial guidesym value for identity orientation=    -20.33886255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73474217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22452009     iterations=     9 aa      2.69500       -0.519965        0.951206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45203157     iterations=    10 aa     0.248131        -2.16060         1.10980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70057201     iterations=    16 aa      1.10642         1.79136        0.387253    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73474217     iterations=     9 aa    -0.487858         2.17052       -0.719146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51783359     iterations=    17 aa     -1.19963        -1.34479       -0.899382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08558808     iterations=    16 aa     -2.16710        0.463204       -0.201594    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07236740     iterations=     6 aa    -0.342157       -0.444170        -2.41304    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26812181     iterations=     9 aa    -0.794323         1.58723        -1.86853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45452404     iterations=     9 aa     0.172790        0.440270        0.299995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07951719     iterations=    15 aa      1.73100         2.27883       -0.291584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45203157     iterations=    14 aa     0.217584         1.20513         1.05840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58255821     iterations=     9 aa     0.636558         1.22766        -2.23344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40052677     iterations=     9 aa      1.27141         1.80067       -0.112347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58255821     iterations=     7 aa     0.894203        -1.90231       -0.429642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46798299     iterations=    12 aa     -1.08085       -0.509202         2.45603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13067766     iterations=     7 aa      1.65665         1.63388        0.894147    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20528066     iterations=     9 aa    -0.943080       -0.930581         1.38095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45203157     iterations=    10 aa    -0.332460         1.32298         1.78258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51751901     iterations=    10 aa      1.56355        0.202837        0.454861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16644456     iterations=    16 aa     0.488471       -0.889410E-01   -0.483901    
guidesymopt> BEST orientation guidesym value     -20.73474217     for aa     -2.134865824        0.4912224011        0.5757450294     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8657551     RMS=    0.6971209109E-02
guidesymcheck> mean and sd:         0.4986301594        0.3944275929 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.9804922980        1.9804922980       -3.3257772043
guidesymcheck> mean and sd:         0.4885477650        0.3597628339 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6386102441        3.6191025421       -3.3257772043
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12181 E=    -119.685668881864     steps=  120 RMS= 0.76232E-02 Markov E=    -119.865755060159     t=      745.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12182 E=    -118.516523448026     steps=  121 RMS= 0.62136E-02 Markov E=    -119.865755060159     t=      745.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12183 E=    -119.552010366697     steps=   77 RMS= 0.64408E-02 Markov E=    -119.865755060159     t=      745.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12184 E=    -119.464298733159     steps=  163 RMS= 0.49550E-02 Markov E=    -119.865755060159     t=      745.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12185 E=    -119.866927047294     steps=   83 RMS= 0.77237E-02 Markov E=    -119.865755060159     t=      745.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12186 E=    -119.289462851982     steps=   82 RMS= 0.77469E-02 Markov E=    -119.866927047294     t=      745.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12187 E=    -119.679917145713     steps=  109 RMS= 0.65966E-02 Markov E=    -119.866927047294     t=      745.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12188 E=    -119.906591827060     steps=  125 RMS= 0.67630E-02 Markov E=    -119.866927047294     t=      745.6
guidesymopt> initial guidesym value for identity orientation=    -20.05094227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07805820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88164551     iterations=    12 aa     -2.85539       -0.186836       -0.630035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05736890     iterations=    10 aa     -1.57867        0.700026         1.83260    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05736890     iterations=    12 aa     -2.42261        0.109277        -2.08745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84151577     iterations=     6 aa     -2.06415        0.381968        -1.67053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05736890     iterations=    11 aa    -0.575454         1.33792        0.668663    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36310023     iterations=    11 aa    -0.670543        0.693628       -0.295667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33214189     iterations=    19 aa     0.285949        0.974696        0.751767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23230326     iterations=    11 aa      1.22483        0.571787         2.14296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33214189     iterations=    20 aa    -0.544249         1.09952         2.08116    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57245532     iterations=    11 aa     -1.55466         2.10220         1.53861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32687446     iterations=    14 aa      1.97104         1.40028       -0.111035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16432642     iterations=    10 aa     0.482959        -2.11806         1.99135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36469149     iterations=    11 aa      2.07252       -0.775526        0.457522    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57245532     iterations=    17 aa     -1.88349         1.96570         1.61072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36310023     iterations=    25 aa      1.49819        -1.59401       -0.197905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73211877     iterations=     7 aa    -0.384518        -1.80998        -1.05501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91749425     iterations=     8 aa     0.597710         1.02108       -0.144179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32687446     iterations=    15 aa    -0.223404       -0.727679         1.01910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36310023     iterations=    27 aa      2.29642        0.242315        0.817723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32687446     iterations=    16 aa      2.51138        0.117780       -0.609981    
guidesymopt> BEST orientation guidesym value     -20.57245532     for aa     -1.554664825         2.102202106         1.538608938     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9065918     RMS=    0.6762974586E-02
guidesymcheck> mean and sd:         0.4868558420        0.4050863530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2260819231        2.2260819231       -3.8381358438
guidesymcheck> mean and sd:         0.4350542640        0.3299000240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.0643209278        4.2904028509       -3.8381358438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12189 E=    -119.196735226460     steps=   93 RMS= 0.75323E-02 Markov E=    -119.906591827060     t=      745.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12190 E=    -119.172421123941     steps=   85 RMS= 0.75660E-02 Markov E=    -119.906591827060     t=      745.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12191 E=    -119.039234951337     steps=  128 RMS= 0.74666E-02 Markov E=    -119.906591827060     t=      745.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12192 E=    -119.736506193036     steps=  103 RMS= 0.68626E-02 Markov E=    -119.906591827060     t=      745.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12193 E=    -120.087387099140     steps=   70 RMS= 0.77640E-02 Markov E=    -119.906591827060     t=      745.9
guidesymopt> initial guidesym value for identity orientation=    -19.95484363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99060028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26238576     iterations=    20 aa      1.18362         2.22435        -1.33030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82011165     iterations=     9 aa      2.52907       -0.860221        0.355078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39897320     iterations=    21 aa     -2.14661        -1.82439        -1.57619    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62619143     iterations=    10 aa      1.81312        -2.00677        -1.65671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99060028     iterations=     9 aa      1.75517        -2.58739       -0.457778E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22610608     iterations=    10 aa     -1.73568        -1.75838       -0.121571E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18621152     iterations=    10 aa    -0.164899        -1.69752       -0.641324E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90919516     iterations=     8 aa     0.512300        -1.59751        -1.73717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76343071     iterations=    15 aa     -1.98179         2.74191        0.224192    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62619143     iterations=     8 aa     0.871562         1.88228        0.464015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90919516     iterations=     9 aa     0.942470        -1.20015        -1.19081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94740504     iterations=     8 aa     0.298642E-01   -0.868251        0.967778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39897320     iterations=    25 aa     0.767955         1.16211        -2.43337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92948310     iterations=    16 aa    -0.688608         2.06180        -1.75010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39897320     iterations=    14 aa     -1.16693       -0.233233         1.75382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39897320     iterations=    10 aa     0.507342        -2.13065       -0.652540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04845746     iterations=     9 aa     0.853812       -0.216052E-01   -0.240892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18621152     iterations=     7 aa     0.376608         1.39558       -0.344426    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62619143     iterations=     9 aa     0.349574         2.11020        0.786102    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62619143     iterations=    11 aa    -0.186498        -1.15813         1.15485    
guidesymopt> BEST orientation guidesym value     -20.62619143     for aa      1.813119076        -2.006765948        -1.656708119     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0873871     RMS=    0.7763984425E-02
guidesymcheck> mean and sd:         0.4846516834        0.4415716166 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.8862033844        1.8862033844       -3.1442552686
       4        2.5145713629        2.5145713629       -3.8933605988
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12194 E=     -119.1991530007 steps=   90 RMS= 0.74360E-02                               t=      746.0
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12195 E=     -119.4372421045 steps=   99 RMS= 0.59975E-02                               t=      746.0
guidesymcheck> mean and sd:         0.4442825167        0.4067617331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.7855508858        5.3001222487       -3.8410013106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12196 E=    -119.469841581608     steps=  209 RMS= 0.76698E-02 Markov E=    -120.087387099140     t=      746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12197 E=    -119.377261681766     steps=   92 RMS= 0.66159E-02 Markov E=    -120.087387099140     t=      746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12198 E=    -120.489375147596     steps=   86 RMS= 0.70131E-02 Markov E=    -120.087387099140     t=      746.3
guidesymopt> initial guidesym value for identity orientation=    -19.85600212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88382301    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58711303     iterations=    11 aa     -1.68971       -0.193720E-01     1.69849    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31965051     iterations=    13 aa     -1.73441         1.97638         1.56672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75412211     iterations=    14 aa     0.796749         1.79457         1.82598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83280271     iterations=     7 aa     -1.42856        0.387859       -0.611466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72674253     iterations=     6 aa     -1.30695        -1.28967        0.929275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00412803     iterations=     7 aa     0.937249         1.19574        -1.02476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30287657     iterations=    14 aa      1.36111         2.19135        -1.42658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88382301     iterations=    11 aa      1.97653         2.43553        0.480635E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00412803     iterations=     7 aa    -0.403209        -1.66709       -0.300853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30287657     iterations=    18 aa      2.03786         1.90916        -1.57186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95398680     iterations=     9 aa     0.859231         1.78447        0.887196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15759335     iterations=    12 aa      2.36854        0.964123         1.23560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30287657     iterations=    13 aa    -0.745971        -1.18359        -2.43499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16698085     iterations=    13 aa     0.307045        -2.27297        0.905426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30287657     iterations=    14 aa     -1.71370         1.24477        0.149881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15050244     iterations=    15 aa      2.27855        0.368443         1.06461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75412211     iterations=     7 aa      1.16384         1.37157         1.44271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30287657     iterations=    19 aa      1.13881        0.735803E-01     1.47720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.31965051     iterations=    21 aa    -0.662584       -0.852169        0.199861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00412803     iterations=     9 aa     0.895900         1.21699       -0.976584    
guidesymopt> BEST orientation guidesym value     -20.31965051     for aa     -1.734408780         1.976384518         1.566717052     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4893751     RMS=    0.7013072448E-02
guidesymcheck> mean and sd:         0.5343698359        0.4522385697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.7557243662        2.7557243662       -3.8774603712
guidesymcheck> mean and sd:         0.4986230391        0.4332122661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        3.0312729489        5.7869973151       -3.8774603712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12199 E=    -118.558322061400     steps=  124 RMS= 0.71106E-02 Markov E=    -120.489375147596     t=      746.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12200 E=    -120.490494892986     steps=  111 RMS= 0.60642E-02 Markov E=    -120.489375147596     t=      746.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12201 E=    -119.722329818681     steps=  141 RMS= 0.71860E-02 Markov E=    -120.490494892986     t=      746.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12202 E=    -119.744404216116     steps=  213 RMS= 0.72026E-02 Markov E=    -120.490494892986     t=      746.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12203 E=    -119.379861011222     steps=  129 RMS= 0.65711E-02 Markov E=    -120.490494892986     t=      746.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12204 E=    -120.490269259805     steps=   60 RMS= 0.78817E-02 Markov E=    -120.490494892986     t=      746.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12205 E=    -119.938884498268     steps=   86 RMS= 0.61382E-02 Markov E=    -120.490269259805     t=      746.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12206 E=    -119.690798792288     steps=  125 RMS= 0.40638E-02 Markov E=    -120.490269259805     t=      746.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12207 E=    -119.744008205390     steps=  132 RMS= 0.45339E-02 Markov E=    -120.490269259805     t=      747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12208 E=    -120.401530999977     steps=  132 RMS= 0.67846E-02 Markov E=    -120.490269259805     t=      747.0
guidesymopt> initial guidesym value for identity orientation=    -19.69681358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33001231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16968256     iterations=    15 aa     -1.19539         1.11864        -2.06297    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57376948     iterations=     8 aa     -1.52370       -0.185674E-01     1.88239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84876465     iterations=    10 aa     0.825798       -0.542877        -1.20083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16968256     iterations=     9 aa     -1.34012        0.402334E-02   -0.855326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13472945     iterations=    18 aa      3.03965        -1.19567         1.00901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92665755     iterations=    15 aa    -0.307249        0.124129        0.638798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13472945     iterations=    14 aa     -1.81945        -1.68991       -0.526342E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21003174     iterations=    11 aa     -2.07686        -1.48988         1.46127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93347655     iterations=    14 aa     -1.55112        0.368147       -0.230889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98598159     iterations=    11 aa     -1.84184        -1.76758        -1.27074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93347655     iterations=    10 aa     -1.51548       -0.625032        0.737437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73324503     iterations=    11 aa      1.46202       -0.404446         1.39676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15878382     iterations=     8 aa     -1.51485        0.122262        -1.20547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15878382     iterations=     8 aa     0.201439        -1.63173         1.67216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88102516     iterations=     6 aa     -2.04625         1.30070        -1.31681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96787858     iterations=    11 aa     -1.84498        0.708238         2.76865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30630869     iterations=    21 aa     0.702549         1.02965        -2.33695    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.33001231     iterations=    31 aa     -1.11404       -0.246354        -1.10526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71889491     iterations=     6 aa     -2.33599       -0.631202         1.89160    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.33001231     iterations=    12 aa    -0.969599       -0.511290       -0.627556    
guidesymopt> BEST orientation guidesym value     -20.33001231     for aa     -1.161154473       -0.1247390069        -1.300720952     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4015310     RMS=    0.6784559400E-02
guidesymcheck> mean and sd:         0.5062020064        0.4519634716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        3.0787254944        3.0787254944       -3.5356427384
guidesymcheck> mean and sd:         0.5420652287        0.4638792347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.7780663552        5.8567918496       -3.5356427384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12209 E=    -119.713889378251     steps=  114 RMS= 0.76326E-02 Markov E=    -120.401530999977     t=      747.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12210 E=    -120.564352115324     steps=  122 RMS= 0.71036E-02 Markov E=    -120.401530999977     t=      747.2
guidesymopt> initial guidesym value for identity orientation=    -19.61144474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06890853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09807031     iterations=    11 aa     0.221375E-01     1.06080        -1.33261    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.09807031     iterations=    22 aa     -1.12108       -0.929879E-01     1.71872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.40944775     iterations=    20 aa      2.19471         1.90494       -0.561358    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.10591287     iterations=    19 aa    -0.778140         2.02020       -0.538197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08405117     iterations=    14 aa     0.438865        -1.02053         2.46824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91424035     iterations=    10 aa     -1.77726        -1.79311         1.33691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06890853     iterations=    13 aa      1.04660        0.138055        -1.24947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00339559     iterations=    11 aa     -2.65007        0.429452       -0.703860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99881224     iterations=    13 aa    -0.334263         1.05700        -1.04657    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.29728480     iterations=    11 aa    -0.444379       -0.998847        0.543405    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08405117     iterations=    22 aa    -0.710694       -0.421397       -0.204768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82055423     iterations=    10 aa     -1.23299       -0.127693         2.25753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26586458     iterations=    12 aa     -1.31712        0.140170       -0.946158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63347059     iterations=    13 aa     0.736825       -0.956021         1.10060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03479027     iterations=    12 aa     -1.29926        -1.28773        -1.07489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77711408     iterations=     5 aa     0.537820         1.80305        -1.07129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10591287     iterations=    11 aa    -0.965367         1.91685       -0.424033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99033272     iterations=     9 aa     -1.15084       -0.841824       -0.207777E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82104508     iterations=    13 aa      1.20810         2.92789        0.452467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82104508     iterations=    13 aa     0.545401        -2.87110       -0.302639    
guidesymopt> BEST orientation guidesym value     -20.29728480     for aa    -0.4443791238       -0.9988469501        0.5434052967     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5643521     RMS=    0.7103566646E-02
guidesymcheck> mean and sd:         0.5467504724        0.4926604789 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        2.0909769079        2.0909769079       -3.2959991875
       4        2.7420087108        2.7420087108       -3.6103539136
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12211 E=     -119.9247642813 steps=   62 RMS= 0.70189E-02                               t=      747.3
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12212 E=     -119.5428951386 steps=   43 RMS= 0.64923E-02                               t=      747.3
guidesymcheck> mean and sd:         0.5200110947        0.4541374372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.7590905338        5.5010992446       -3.4805646840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12213 E=    -119.914727785159     steps=   89 RMS= 0.74615E-02 Markov E=    -120.564352115324     t=      747.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12214 E=    -119.896787866671     steps=  108 RMS= 0.72698E-02 Markov E=    -120.564352115324     t=      747.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12215 E=    -120.435183295428     steps=  130 RMS= 0.68018E-02 Markov E=    -120.564352115324     t=      747.5
guidesymopt> initial guidesym value for identity orientation=    -19.69978939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43928717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14262062     iterations=    23 aa     -1.57696       -0.963923        -1.23403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16171497     iterations=    12 aa     0.298158        -1.02268        -1.00352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14262062     iterations=    30 aa      1.16463         1.03004        -1.07569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11894870     iterations=    13 aa    -0.338320         2.69680        0.811089    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43928717     iterations=     7 aa      1.32680       -0.247827        -1.95894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11894870     iterations=    19 aa     0.721722        -3.15185        -1.01204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19778907     iterations=     8 aa     -1.22510       -0.235177       -0.922918    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43928717     iterations=     9 aa      2.19280        -1.55663         1.66553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19778907     iterations=     8 aa     -1.08291       -0.535584       -0.453484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11894870     iterations=    19 aa    -0.494499       -0.428579        0.184818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69856660     iterations=     9 aa      1.17410       -0.790490         1.72008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14262062     iterations=    26 aa     -2.30349       -0.204855E-01     2.52991    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43928717     iterations=    10 aa     0.397206        -2.15594        0.992916    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43928717     iterations=    12 aa      1.75990        -1.82177         1.54787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13853743     iterations=    11 aa    -0.419238         1.16549         2.40001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11894870     iterations=    14 aa      1.37326         2.10796        0.312342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59969663     iterations=     9 aa      1.15459         1.57989         2.41315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16171497     iterations=    10 aa     -2.10142        -1.48565         1.39787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92894531     iterations=    10 aa     0.723948       -0.773678         2.51919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11197902     iterations=    11 aa      2.16894       -0.331917E-01    0.789445    
guidesymopt> BEST orientation guidesym value     -20.43928717     for aa      1.759898151        -1.821770455         1.547871484     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4351833     RMS=    0.6801766716E-02
guidesymcheck> mean and sd:         0.4849506961        0.3639893108 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7263328503        1.7263328503       -3.4904921110
guidesymcheck> mean and sd:         0.4852716495        0.3632369512 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7092162382        3.4355490885       -3.4904921110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12216 E=    -119.945797853062     steps=   80 RMS= 0.52209E-02 Markov E=    -120.435183295428     t=      747.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12217 E=    -119.339026354844     steps=   64 RMS= 0.79020E-02 Markov E=    -120.435183295428     t=      747.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12218 E=    -119.430357557014     steps=  124 RMS= 0.64118E-02 Markov E=    -120.435183295428     t=      747.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12219 E=    -120.224250258410     steps=   75 RMS= 0.76839E-02 Markov E=    -120.435183295428     t=      747.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12220 E=    -120.129353166510     steps=  111 RMS= 0.60243E-02 Markov E=    -120.435183295428     t=      747.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12221 E=    -120.369791390445     steps=  141 RMS= 0.75447E-02 Markov E=    -120.435183295428     t=      747.9
guidesymopt> initial guidesym value for identity orientation=    -19.76813136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48372731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07785467     iterations=     9 aa     -1.95540        -1.92568        -1.33376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88278041     iterations=     9 aa     -2.24704        0.603817E-01     1.08932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90096708     iterations=     8 aa      1.96571       -0.554144        0.133210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03152034     iterations=    17 aa      2.44966        0.103979         2.07600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82554776     iterations=    13 aa    -0.680283E-01    0.618841E-02     2.02407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23628787     iterations=     9 aa    -0.415457        -1.63670         1.61641    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48372731     iterations=    21 aa      1.22309       -0.771105E-02    -1.63278    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48372731     iterations=     9 aa    -0.876404         1.11891         2.31981    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88278041     iterations=    10 aa      1.34696        0.689604         2.45169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31582958     iterations=     7 aa    -0.531190        -1.20709         1.28927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88278041     iterations=     9 aa     0.222121E-01     2.14077       -0.776059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97805163     iterations=     8 aa     0.547821E-01    0.954039        0.601745    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57687478     iterations=     8 aa      2.03711        0.447194       -0.621985    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57687478     iterations=    17 aa     -1.23078        0.138552        -1.46431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07785467     iterations=     7 aa      2.38974       -0.133450        0.870937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18433209     iterations=     7 aa     -1.96254        -1.70775         1.44293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31582958     iterations=    13 aa      1.90170       -0.899133        -1.09874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17674036     iterations=     8 aa     -1.95779       -0.985760       -0.175999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48372731     iterations=    16 aa     0.782836        0.738673       -0.277094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68584957     iterations=     7 aa      1.49546       -0.558160         1.58107    
guidesymopt> BEST orientation guidesym value     -20.57687478     for aa      2.037114045        0.4471941648       -0.6219847861     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3697914     RMS=    0.7544676214E-02
guidesymcheck> mean and sd:         0.4785867346        0.4987353707 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.2813322445        2.2813322445       -3.7983068332
       4        2.8124311108        2.8124311108       -3.7501750905
guidesymcheck> suggest replacing atom        4 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12222 E=     -119.4202191074 steps=  166 RMS= 0.72521E-02                               t=      748.0
guidesymcheck> suggest replacing atom       37 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12223 E=     -119.0732107040 steps=   74 RMS= 0.60571E-02                               t=      748.0
guidesymcheck> mean and sd:         0.4858294287        0.5108249549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        3.2566923368        6.0691234476       -2.7737080298
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12224 E=    -119.045971982987     steps=  203 RMS= 0.72181E-02 Markov E=    -120.369791390445     t=      748.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12225 E=    -119.646354139412     steps=   83 RMS= 0.49157E-02 Markov E=    -120.369791390445     t=      748.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12226 E=    -119.100778889762     steps=   93 RMS= 0.63500E-02 Markov E=    -120.369791390445     t=      748.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12227 E=    -119.437048630625     steps=  107 RMS= 0.64984E-02 Markov E=    -120.369791390445     t=      748.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12228 E=    -120.090688896545     steps=  114 RMS= 0.66220E-02 Markov E=    -120.369791390445     t=      748.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12229 E=    -120.349500414010     steps=   62 RMS= 0.79976E-02 Markov E=    -120.369791390445     t=      748.4
guidesymopt> initial guidesym value for identity orientation=    -19.89333008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71001573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19389122     iterations=     7 aa    -0.836169        -1.29733         1.14647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34278617     iterations=     7 aa    -0.858890        0.889257        -2.84181    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71001573     iterations=     7 aa     0.349454        -2.18098         1.00385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19389122     iterations=    14 aa     0.980746         1.53499         1.03921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22679680     iterations=    11 aa     0.413558       -0.986919       -0.878671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11269669     iterations=    12 aa     0.664821       -0.784403        -2.99984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64710180     iterations=    16 aa     0.895028        -1.30779         2.50118    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71001573     iterations=    10 aa     -1.26463        -1.60397        0.120106E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02902452     iterations=    10 aa    -0.996239        0.405602        0.493807    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71001573     iterations=     6 aa      1.26461        -1.10025        -2.73486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77411966     iterations=     9 aa      1.46036        -1.48137       -0.502346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22679680     iterations=    22 aa     0.423466         2.34131        -1.17719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22679680     iterations=    12 aa     -2.10308        0.487689        0.545423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.50431443     iterations=     8 aa     0.489629E-02     2.88907       -0.468450    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71001573     iterations=    20 aa    -0.948187         1.14172         2.37466    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71001573     iterations=    12 aa    -0.457206E-01    -2.14297        0.800650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19794072     iterations=     7 aa      1.24783        0.937895        -1.51098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64710180     iterations=    11 aa     -1.13943       -0.250026       -0.873035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25929568     iterations=    11 aa    -0.455595E-01    -3.06777        -1.87020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19794072     iterations=    23 aa      1.30195        0.894684        -1.57686    
guidesymopt> BEST orientation guidesym value     -20.71001573     for aa    -0.4572056443E-01    -2.142972740        0.8006501660     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3495004     RMS=    0.7997626038E-02
guidesymcheck> mean and sd:         0.4401898120        0.3763575228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.0453422017        2.0453422017       -3.3526798163
guidesymcheck> mean and sd:         0.4656815491        0.4607010792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.9138808545        3.4608592196       -3.7499050965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12230 E=    -119.974616125283     steps=   72 RMS= 0.76060E-02 Markov E=    -120.349500414010     t=      748.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12231 E=    -119.794931556966     steps=   82 RMS= 0.79552E-02 Markov E=    -120.349500414010     t=      748.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12232 E=    -118.299540562095     steps=  105 RMS= 0.66115E-02 Markov E=    -120.349500414010     t=      748.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12233 E=    -119.909422884301     steps=   72 RMS= 0.55658E-02 Markov E=    -120.349500414010     t=      748.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12234 E=    -119.308891766219     steps=   66 RMS= 0.65679E-02 Markov E=    -120.349500414010     t=      748.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12235 E=    -120.232704222793     steps=  141 RMS= 0.79449E-02 Markov E=    -120.349500414010     t=      748.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12236 E=    -120.610088771782     steps=  115 RMS= 0.74025E-02 Markov E=    -120.349500414010     t=      748.8
guidesymopt> initial guidesym value for identity orientation=    -20.12410355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57122970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57122970     iterations=    15 aa    -0.486773E-01     2.36227        0.781636    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61492527     iterations=    17 aa     0.869316         1.35055       -0.817377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56620931     iterations=     8 aa    -0.272213        -2.21642        0.615998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36961762     iterations=    10 aa     0.311868         1.26715        0.435344    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61492527     iterations=     8 aa    -0.389240         1.51777        0.478333    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85779230     iterations=     6 aa    -0.306715       -0.344044        -2.21474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57122970     iterations=    10 aa      2.31140        0.373908       -0.718906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90197293     iterations=    14 aa    -0.971588         1.03455        -1.26516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90197293     iterations=    10 aa      1.69629       -0.778050       -0.507263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36272086     iterations=    21 aa    -0.329660        0.809463       -0.700217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46440657     iterations=    10 aa    -0.589647         1.50180         2.07411    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69112395     iterations=    19 aa    -0.686688       -0.900523        0.342260    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69112395     iterations=    14 aa      2.16482       -0.738276        -1.25669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56620931     iterations=    12 aa    -0.440228        -2.17066        0.530872    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12563229     iterations=     8 aa      1.12045       -0.756444E-01    -2.48611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24330191     iterations=    10 aa     -1.62892       -0.362472E-01    -2.20825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36272086     iterations=    10 aa      2.46365        0.587759        0.997681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17319015     iterations=    13 aa      2.13906        -2.22570        0.933454E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05567678     iterations=     9 aa     -1.17316         1.26634        0.453365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46440657     iterations=    22 aa      1.29779        -1.15263        -2.32564    
guidesymopt> BEST orientation guidesym value     -20.69112395     for aa    -0.6866880023       -0.9005226423        0.3422604359     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6100888     RMS=    0.7402510944E-02
guidesymcheck> mean and sd:         0.4998676085        0.4894123263 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        2.0772887261        2.0772887261       -3.5713990874
       4        2.3075765215        2.3075765215       -3.7372536007
guidesymcheck> suggest replacing atom        4 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12237 E=     -119.3391789583 steps=   67 RMS= 0.63822E-02                               t=      748.9
guidesymcheck> suggest replacing atom       43 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12238 E=     -119.1054785410 steps=   75 RMS= 0.67830E-02                               t=      748.9
guidesymcheck> mean and sd:         0.4735373968        0.4491205137 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        2.0008636892        3.3605553260       -2.7089847949
      37        2.4816118047        2.9792399730       -3.4926839712
guidesymcheck> suggest replacing atom       37 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12239 E=     -119.0535344259 steps=   92 RMS= 0.73921E-02                               t=      749.0
guidesymcheck> suggest replacing atom        1 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12240 E=     -119.8475945538 steps=   98 RMS= 0.68043E-02                               t=      749.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12241 E=    -119.058998047651     steps=   87 RMS= 0.78821E-02 Markov E=    -120.610088771782     t=      749.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12242 E=    -119.328803670812     steps=   84 RMS= 0.64532E-02 Markov E=    -120.610088771782     t=      749.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12243 E=    -118.759665034008     steps=  123 RMS= 0.79533E-02 Markov E=    -120.610088771782     t=      749.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12244 E=    -119.953286522213     steps=   91 RMS= 0.62500E-02 Markov E=    -120.610088771782     t=      749.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12245 E=    -119.886625650250     steps=   75 RMS= 0.63283E-02 Markov E=    -120.610088771782     t=      749.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12246 E=    -119.466808098326     steps=  207 RMS= 0.71886E-02 Markov E=    -120.610088771782     t=      749.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12247 E=    -119.424830135312     steps=   77 RMS= 0.64008E-02 Markov E=    -120.610088771782     t=      749.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12248 E=    -119.577933528157     steps=  100 RMS= 0.77151E-02 Markov E=    -120.610088771782     t=      749.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12249 E=    -120.138709058033     steps=  119 RMS= 0.58142E-02 Markov E=    -120.610088771782     t=      749.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12250 E=    -119.322993468019     steps=  109 RMS= 0.56027E-02 Markov E=    -120.610088771782     t=      749.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12251 E=    -118.573264657751     steps=   85 RMS= 0.47638E-02 Markov E=    -120.610088771782     t=      749.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12252 E=    -120.515687271005     steps=   80 RMS= 0.71859E-02 Markov E=    -120.610088771782     t=      749.8
guidesymopt> initial guidesym value for identity orientation=    -20.29254350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40304089    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62542728     iterations=     8 aa     -1.10325       -0.415953         2.29577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08459724     iterations=     7 aa     0.905566        -1.39449       -0.902121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33268493     iterations=     9 aa     -1.29398         1.02733        -1.49864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83187409     iterations=    13 aa      2.31773       -0.373045        -1.10338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57098677     iterations=     9 aa    -0.930476         2.46964        0.733762    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62542728     iterations=     8 aa    -0.233312        0.905272       -0.782568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11145033     iterations=    14 aa     -2.48845        0.783608        0.518315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80706830     iterations=    15 aa      2.16786       -0.883469        -1.30986    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40304089     iterations=    10 aa    -0.107903        -1.19705        -2.02328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12008751     iterations=     9 aa      1.46613         1.57999        -2.00622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34779548     iterations=     8 aa      1.23859        0.107174       -0.501894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62542728     iterations=    12 aa      2.44000        0.159955        0.980559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57098677     iterations=    14 aa      2.64470        0.165501       -0.752425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41101809     iterations=    14 aa      1.55665         1.54521       -0.503831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08459724     iterations=     7 aa      1.52333        0.983291         1.48541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48599981     iterations=     6 aa     0.726328        -1.29766         1.20368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33268493     iterations=    12 aa    -0.418620E-01     2.38037        -2.58793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31329313     iterations=     6 aa      2.63843        -1.37628        0.875360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71683551     iterations=    17 aa     0.615843         1.18343        0.761353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26404310     iterations=     7 aa    -0.355896         2.05971        -1.94383    
guidesymopt> BEST orientation guidesym value     -20.83187409     for aa      2.317733214       -0.3730448607        -1.103376159     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5156873     RMS=    0.7185923389E-02
guidesymcheck> mean and sd:         0.4936234613        0.5108747156 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.1545079475        2.1545079475       -3.4561153874
      37        3.3128406620        3.3128406620       -3.7292201747
guidesymcheck> suggest replacing atom       37 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12253 E=     -119.0286907918 steps=   58 RMS= 0.74631E-02                               t=      749.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12254 E=     -119.4130151358 steps=   64 RMS= 0.67144E-02                               t=      749.9
guidesymcheck> mean and sd:         0.4916376591        0.4239362485 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.8619697373        2.9741347598       -2.9527963604
       4        1.9720692016        3.3460418951       -3.5946206583
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12255 E=     -119.6522290255 steps=   86 RMS= 0.65715E-02                               t=      749.9
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12256 E=     -120.1603827372 steps=   83 RMS= 0.58024E-02                               t=      750.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12257 E=    -119.961586356483     steps=   92 RMS= 0.69332E-02 Markov E=    -120.515687271005     t=      750.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12258 E=    -120.586988783769     steps=   63 RMS= 0.50911E-02 Markov E=    -120.515687271005     t=      750.1
guidesymopt> initial guidesym value for identity orientation=    -20.30254353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30295902    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55913920     iterations=     7 aa      2.59052       -0.578929        -1.42510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30302488     iterations=    16 aa     -1.24238       -0.801382       -0.621706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04531189     iterations=    12 aa    -0.189257       -0.365592        -1.77890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12497674     iterations=     8 aa      2.31640        0.583163E-01    0.175173    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38186634     iterations=    10 aa      1.02158        0.364274         1.31499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27771617     iterations=    10 aa     -1.15749        -1.18386         1.31265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32155015     iterations=    12 aa    -0.823180       -0.156109         1.40268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26383402     iterations=    18 aa      2.73230        0.935886        0.466329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25285369     iterations=     7 aa    -0.657176        -1.39755         2.64395    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91413217     iterations=    14 aa    -0.304581         2.30486        0.970667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73379790     iterations=     8 aa     0.579216       -0.686641         2.32315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22458107     iterations=     6 aa     0.225749         1.32894       -0.998724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30295902     iterations=    11 aa     0.355210E-02   -0.376502E-02    0.105525    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73379790     iterations=    10 aa      1.57806        -2.95407        -1.03360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47670834     iterations=    10 aa      1.86589       -0.948509         1.52964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46384965     iterations=     7 aa    -0.893529         1.57918        -2.36250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34993104     iterations=    11 aa      1.84351       -0.837376        -1.53696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20873103     iterations=     7 aa     0.370921        0.490324       -0.187819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46384965     iterations=    15 aa      1.80002        0.405498       -0.267432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72169699     iterations=    17 aa     0.255105        -2.29579       -0.745022    
guidesymopt> BEST orientation guidesym value     -20.91413217     for aa    -0.3045805947         2.304862209        0.9706667314     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5869888     RMS=    0.5091087327E-02
guidesymcheck> mean and sd:         0.5084632636        0.5239105407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.3986878244        3.3986878244       -3.8498639861
guidesymcheck> mean and sd:         0.4899995459        0.4115506131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8860202343        3.2446525269       -3.3533898034
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12259 E=    -119.079964268002     steps=  150 RMS= 0.71651E-02 Markov E=    -120.586988783769     t=      750.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12260 E=    -119.718897028448     steps=   65 RMS= 0.75857E-02 Markov E=    -120.586988783769     t=      750.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12261 E=    -118.379521438193     steps=   89 RMS= 0.77802E-02 Markov E=    -120.586988783769     t=      750.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12262 E=    -120.544139563406     steps=   71 RMS= 0.78917E-02 Markov E=    -120.586988783769     t=      750.3
guidesymopt> initial guidesym value for identity orientation=    -20.31345506    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38919349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29145740     iterations=    11 aa     0.606027        -2.57041        0.981756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35996271     iterations=     7 aa     -2.28218         1.56614        -1.29480    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38919349     iterations=    10 aa    -0.620865E-01   -0.821181E-01    0.226782    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47088394     iterations=    17 aa    -0.799946         1.17673         2.01475    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47088394     iterations=    13 aa     -2.29295         1.00212        -1.60403    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72513905     iterations=     6 aa     -1.04019       -0.559521E-01    -1.03502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29145740     iterations=     8 aa     -1.67137        -1.67344        0.112184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65060494     iterations=    20 aa     0.580749       -0.680836         2.27624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35676767     iterations=     9 aa      1.56685       -0.698854       -0.490030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31472756     iterations=     7 aa      2.54858        -1.15500         1.21680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46859875     iterations=    16 aa     -2.15311       -0.733642        0.785866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38919349     iterations=     7 aa    -0.102525       -0.317056E-01    -1.01910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38919349     iterations=    10 aa     0.321265E-02    -3.21388       -0.114047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03027611     iterations=    12 aa     0.556402        0.565190        -2.11537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17641142     iterations=    11 aa      1.22563        -1.43615        0.534952    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87851831     iterations=    16 aa    -0.874012        0.375877        0.596037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31472756     iterations=    17 aa      2.59742        -1.09100         1.22852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31945760     iterations=    11 aa     0.154486       -0.615918         2.72202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21005020     iterations=    10 aa      2.30416       -0.292508        -1.89064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27201139     iterations=    19 aa     0.318263        -2.41284         1.10409    
guidesymopt> BEST orientation guidesym value     -20.87851831     for aa    -0.8740116998        0.3758768922        0.5960365609     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5441396     RMS=    0.7891677482E-02
guidesymcheck> mean and sd:         0.4448540842        0.3997073084 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.7089068228        1.7089068228       -3.5501971194
      43        2.4106763711        2.4106763711       -3.4980708027
guidesymcheck> suggest replacing atom       43 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12263 E=     -119.5206146580 steps=   45 RMS= 0.77109E-02                               t=      750.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12264 E=     -120.3132007047 steps=   63 RMS= 0.69057E-02                               t=      750.4
guidesymcheck> mean and sd:         0.4672323248        0.4084314549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0556304525        2.2189021426       -2.8677841742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12265 E=    -119.371014297534     steps=   88 RMS= 0.67374E-02 Markov E=    -120.544139563406     t=      750.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12266 E=    -119.698277876057     steps=   67 RMS= 0.69828E-02 Markov E=    -120.544139563406     t=      750.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12267 E=    -120.432426689438     steps=   81 RMS= 0.79015E-02 Markov E=    -120.544139563406     t=      750.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12268 E=    -120.547690019345     steps=  111 RMS= 0.67637E-02 Markov E=    -120.544139563406     t=      750.6
guidesymopt> initial guidesym value for identity orientation=    -20.41854119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54100487    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10585005     iterations=    11 aa      1.45711        -1.63046       -0.126715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48532096     iterations=     8 aa     0.380443         1.60462       -0.420373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63066269     iterations=    10 aa     -2.07910         1.02471       -0.138803E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73744898     iterations=    15 aa    -0.111273       -0.710885        0.674073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73744898     iterations=     8 aa     -1.02130         2.39814        0.757265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79733081     iterations=    12 aa     0.685957         2.12329        0.502010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54100487     iterations=    10 aa    -0.217276       -0.950947E-01    0.146436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56674057     iterations=     9 aa      1.14597        0.712283E-01    -2.28821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79733081     iterations=    13 aa      2.10907        0.742237       -0.525302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55240633     iterations=    18 aa      1.69771        -2.16247       -0.939645E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75850992     iterations=    20 aa     0.541904        0.796954        0.132234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54100487     iterations=    12 aa    -0.212153       -0.107000        0.255073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40303081     iterations=     8 aa     0.879839        -1.88649        0.257209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78120886     iterations=    25 aa     0.120361        -1.17735         1.78672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75850992     iterations=    39 aa     -2.19423         1.70190        -1.45086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78120886     iterations=    14 aa     -1.12569         2.31160         1.38839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73744898     iterations=     7 aa      1.39400         2.00064       -0.907518E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79733081     iterations=    13 aa     0.440609         2.21500        0.626779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27715958     iterations=     9 aa      1.25774        -1.14285        0.539345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73744898     iterations=    14 aa     0.392966       -0.733787         1.90192    
guidesymopt> BEST orientation guidesym value     -21.10585005     for aa      1.457106398        -1.630456084       -0.1267145517     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5476900     RMS=    0.6763710947E-02
guidesymcheck> mean and sd:         0.4562530205        0.3868666497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6895758238        1.6895758238       -3.5659370573
guidesymcheck> mean and sd:         0.4452446068        0.3906591201 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7382794665        3.4278552903       -3.5659370573
      43        1.9192514951        1.9903424841       -3.5842287357
guidesymcheck> suggest replacing atom       43 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12269 E=     -119.2136146562 steps=   44 RMS= 0.72380E-02                               t=      750.7
guidesymcheck> suggest replacing atom       18 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12270 E=     -120.4173171740 steps=   45 RMS= 0.79875E-02                               t=      750.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12271 E=    -120.513895915894     steps=   58 RMS= 0.68841E-02 Markov E=    -120.547690019345     t=      750.7
guidesymopt> initial guidesym value for identity orientation=    -20.34194026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58349362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47994508     iterations=    11 aa    -0.161814        0.745112         1.92670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96108978     iterations=     6 aa     0.462385         1.89179       -0.142067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56520771     iterations=     9 aa     -2.07368         1.15881        0.498444E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41106844     iterations=    15 aa    -0.277395        -1.43164       -0.373901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45743606     iterations=    10 aa     -3.36247        0.372960        0.273942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28262127     iterations=    12 aa      1.40549        0.759110        -1.54987    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79727454     iterations=    14 aa      1.92705        0.902395       -0.266442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46226600     iterations=     7 aa      1.31403        -2.37149       -0.206399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48762383     iterations=     8 aa     -1.10274         1.98174       -0.742973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58195880     iterations=    11 aa      1.51006       -0.414682       -0.248880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29289050     iterations=     7 aa      1.84143        0.940153        -2.23789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67188485     iterations=    15 aa     -1.92808         1.03963        0.337133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58195880     iterations=    11 aa    -0.382946         1.93710        -1.86426    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56520771     iterations=    12 aa    -0.151988E-02     2.61499       -0.916850    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79727454     iterations=    16 aa    -0.142136         2.33522         1.08554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58195880     iterations=     9 aa     0.591050        -1.77405        -1.71580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46226600     iterations=     6 aa     -1.44619        -2.59756       -0.662490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58195880     iterations=    19 aa     -1.57938        0.848212E-01    0.882163E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58195880     iterations=    17 aa      1.39152        0.919294         1.07745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67188485     iterations=    11 aa      1.12484        0.393147         2.03959    
guidesymopt> BEST orientation guidesym value     -20.79727454     for aa      1.927053532        0.9023950935       -0.2664421683     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5138959     RMS=    0.6884070935E-02
guidesymcheck> mean and sd:         0.4723866167        0.3998458400 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9436919017        1.9436919017       -3.6337348308
guidesymcheck> mean and sd:         0.4663244061        0.3868098998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8835728934        3.8272647952       -3.6337348308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12272 E=    -120.062860479917     steps=   96 RMS= 0.66077E-02 Markov E=    -120.513895915894     t=      750.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12273 E=    -119.892713193406     steps=  134 RMS= 0.60988E-02 Markov E=    -120.513895915894     t=      750.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12274 E=    -119.189071176948     steps=   93 RMS= 0.38192E-02 Markov E=    -120.513895915894     t=      751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12275 E=    -119.709455872483     steps=  144 RMS= 0.75813E-02 Markov E=    -120.513895915894     t=      751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12276 E=    -119.722790444424     steps=   89 RMS= 0.70177E-02 Markov E=    -120.513895915894     t=      751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12277 E=    -120.460930701182     steps=   71 RMS= 0.72806E-02 Markov E=    -120.513895915894     t=      751.2
guidesymopt> initial guidesym value for identity orientation=    -20.47692534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54018005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39050052     iterations=    12 aa      1.75248       -0.198408        0.968310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54018005     iterations=    10 aa     0.749945        -3.04926       -0.248223    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09918417     iterations=    25 aa    -0.894980        -1.32578         2.98999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19016878     iterations=    10 aa     -2.53919       -0.366770        0.195799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67933798     iterations=     9 aa     0.451043        -1.87317        -1.82111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67933798     iterations=    13 aa    -0.812965         1.61213        -1.50115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22982561     iterations=    10 aa     -1.66793        0.986151E-01   -0.586180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72494066     iterations=    11 aa     0.184779        0.989828        0.891783    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09918417     iterations=    10 aa      2.18265       -0.460935        0.594123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99348352     iterations=    13 aa     0.395378        -1.24268         2.21875    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09918417     iterations=    14 aa    -0.529415        0.830869       -0.493433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47593582     iterations=     8 aa    -0.772719         1.16484        -1.28980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99348352     iterations=     8 aa      1.86077         1.03512       -0.149946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99348352     iterations=    11 aa      1.07313         1.88108        0.489260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67933798     iterations=     8 aa    -0.982293         1.44319        -1.31529    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46380736     iterations=    15 aa      1.83243        0.379185        -2.20131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47135278     iterations=    21 aa      2.24545        0.474127         2.53740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54018005     iterations=    17 aa      2.54348         1.56856        0.605051E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62047085     iterations=     7 aa     -2.72222        0.411180        -1.33141    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09918417     iterations=     8 aa     -1.10232       -0.282483         1.79126    
guidesymopt> BEST orientation guidesym value     -21.09918417     for aa     -1.102324129       -0.2824828096         1.791262596     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4609307     RMS=    0.7280614489E-02
guidesymcheck> mean and sd:         0.4253319677        0.3418108363 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4686142141        0.4482490757 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.4511434484        3.8913739139       -3.6159768250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12278 E=    -119.498562934645     steps=  118 RMS= 0.75004E-02 Markov E=    -120.460930701182     t=      751.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12279 E=    -119.298473564359     steps=  107 RMS= 0.64199E-02 Markov E=    -120.460930701182     t=      751.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12280 E=    -120.242663322540     steps=  132 RMS= 0.58669E-02 Markov E=    -120.460930701182     t=      751.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12281 E=    -120.514347059726     steps=   78 RMS= 0.68306E-02 Markov E=    -120.460930701182     t=      751.5
guidesymopt> initial guidesym value for identity orientation=    -20.37061588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59776833    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66517505     iterations=     8 aa     0.181453       -0.978800        -1.03603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46492157     iterations=    17 aa     -3.36089       -0.711843        0.124563    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84418429     iterations=    16 aa      1.06743         1.87610        0.471621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66517505     iterations=     9 aa     -2.35590       -0.281254E-01    0.896517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59776833     iterations=    10 aa      1.48024        -2.11473         1.25493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65373283     iterations=    15 aa    -0.417774         1.92663        -1.83701    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17730581     iterations=    12 aa      1.31392        -1.73379       -0.216187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43578699     iterations=     5 aa    -0.213615        0.405920       -0.719282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20156795     iterations=    13 aa      1.03548        -1.59018        -2.08110    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17730581     iterations=    14 aa    -0.425938        0.903077       -0.728014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65373283     iterations=    20 aa     -1.59213       -0.483297E-01    0.216167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66517505     iterations=    11 aa     0.101420         2.33552       -0.850182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27569850     iterations=     9 aa      1.38667         1.23933        -1.91052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61683310     iterations=     8 aa    -0.810334         2.46301        0.696403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13099565     iterations=     8 aa     -1.31390        0.353843        -1.00814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11239829     iterations=     9 aa     -1.60806       -0.150989         2.19766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13099565     iterations=    14 aa     -1.12573       -0.647970        0.330221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48083473     iterations=    11 aa     0.720787        0.556298        0.653463E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17730581     iterations=    10 aa     -1.10512       -0.368200         1.91320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13099565     iterations=    14 aa     -1.25620       -0.307654       -0.152985    
guidesymopt> BEST orientation guidesym value     -21.17730581     for aa      1.313920327        -1.733788807       -0.2161871114     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5143471     RMS=    0.6830569623E-02
guidesymcheck> mean and sd:         0.4245332139        0.3805659827 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6452007213        1.6452007213       -3.8307740716
guidesymcheck> mean and sd:         0.4057933383        0.3355931809 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.4325565207        1.9978759483       -3.6310872474
      52        1.4841852953        1.9332978851       -2.6450910419
guidesymcheck> suggest replacing atom       52 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12282 E=     -120.0274208952 steps=   62 RMS= 0.64250E-02                               t=      751.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12283 E=     -119.7963356214 steps=   75 RMS= 0.65245E-02                               t=      751.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12284 E=    -118.562650225010     steps=  105 RMS= 0.72486E-02 Markov E=    -120.514347059726     t=      751.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12285 E=    -119.800168217512     steps=   81 RMS= 0.63854E-02 Markov E=    -120.514347059726     t=      751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12286 E=    -119.670392949396     steps=   81 RMS= 0.76119E-02 Markov E=    -120.514347059726     t=      751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12287 E=    -119.670408734300     steps=   73 RMS= 0.79928E-02 Markov E=    -120.514347059726     t=      751.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12288 E=    -120.467345918544     steps=  123 RMS= 0.69788E-02 Markov E=    -120.514347059726     t=      751.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12289 E=    -119.752170336148     steps=   71 RMS= 0.62215E-02 Markov E=    -120.514347059726     t=      751.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12290 E=    -120.514058356087     steps=   54 RMS= 0.79378E-02 Markov E=    -120.514347059726     t=      751.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12291 E=    -120.513940384017     steps=   66 RMS= 0.77173E-02 Markov E=    -120.514058356087     t=      752.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12292 E=    -119.625963950719     steps=  124 RMS= 0.66381E-02 Markov E=    -120.513940384017     t=      752.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12293 E=    -120.075988321737     steps=   54 RMS= 0.68925E-02 Markov E=    -120.513940384017     t=      752.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12294 E=    -119.730250147166     steps=   74 RMS= 0.73592E-02 Markov E=    -120.513940384017     t=      752.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12295 E=    -120.613733163607     steps=  114 RMS= 0.55633E-02 Markov E=    -120.513940384017     t=      752.2
guidesymopt> initial guidesym value for identity orientation=    -20.39329177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49070426    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60795999     iterations=     9 aa     -2.43234       -0.487814        0.654097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18048234     iterations=    14 aa    -0.724051E-01    -2.03125         1.62045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28164735     iterations=    10 aa      1.52053         1.30447         1.23529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60367144     iterations=     6 aa      1.40738       -0.713154       -0.549143    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69629716     iterations=    11 aa    -0.467884        -1.05398        -2.08187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13208024     iterations=    11 aa     0.735896        -2.09983       -0.582782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48019458     iterations=    10 aa     -1.38303        -2.08948        0.128234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18048234     iterations=    11 aa      1.45663        0.711332E-01   -0.549199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60795999     iterations=    12 aa     0.954949         2.63603        -1.11787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65481100     iterations=    30 aa      2.62919        -1.20743        -1.04228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54046632     iterations=    24 aa    -0.264764        0.987353         1.68923    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13208024     iterations=     9 aa    -0.652401        0.730584       -0.226762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33867088     iterations=     7 aa    -0.501142         1.83581       -0.284415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71310696     iterations=    10 aa    -0.143293        -1.11020         1.41474    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71310696     iterations=    11 aa     -1.08043       -0.379841E-01    -1.13611    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13208024     iterations=    13 aa     -1.05495       -0.815113         2.46073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71310696     iterations=    22 aa     0.582552        -1.23698         2.39372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69629716     iterations=    11 aa     -1.50408         1.61729        0.282336E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40532479     iterations=    11 aa    -0.923126        -1.57683        0.585344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50407519     iterations=    16 aa    -0.465622         2.34787        -1.05401    
guidesymopt> BEST orientation guidesym value     -21.13208024     for aa     0.7358956742        -2.099834613       -0.5827815096     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6137332     RMS=    0.5563250460E-02
guidesymcheck> mean and sd:         0.4213999500        0.3659068007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7767603094        1.7767603094       -3.8239926005
guidesymcheck> mean and sd:         0.4085643798        0.3309776735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4143106131        2.0055386569       -2.8923528262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12296 E=    -119.440086149727     steps=   65 RMS= 0.78795E-02 Markov E=    -120.613733163607     t=      752.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12297 E=    -119.149097822971     steps=   74 RMS= 0.74172E-02 Markov E=    -120.613733163607     t=      752.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12298 E=    -120.540037419099     steps=  100 RMS= 0.77893E-02 Markov E=    -120.613733163607     t=      752.3
guidesymopt> initial guidesym value for identity orientation=    -20.30009333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56863096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19896098     iterations=     9 aa      1.10186         1.63274        -2.10914    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56863096     iterations=    18 aa     -2.50096        0.490792        -1.05528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28097201     iterations=    14 aa      1.17160       -0.548789         1.11502    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24101787     iterations=    13 aa     0.326596         1.14731        -2.00882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58648546     iterations=    11 aa     -1.27171         1.05740       -0.884431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39132871     iterations=     8 aa    -0.321112       -0.772414        -2.44925    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24101787     iterations=    12 aa     -1.09345       -0.659437         2.29885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64005954     iterations=    10 aa    -0.633757        -1.00258        -2.31427    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24101787     iterations=     8 aa     -1.01617        0.167639         1.05054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11697715     iterations=    14 aa      1.30902       -0.972073        -1.62397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58648546     iterations=    20 aa     -1.25177        -1.25434         1.38264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39132871     iterations=     8 aa    -0.594388         2.52300       -0.515765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41893019     iterations=     7 aa    -0.421544        0.932743         1.23532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26944290     iterations=     8 aa     0.410874        -2.13932        -1.56774    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82030691     iterations=    18 aa     0.439548        -1.24115         2.24441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11697715     iterations=     7 aa    -0.369797E-01    -2.08329         1.63788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51442083     iterations=    16 aa    -0.542397       -0.458659       -0.633293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58648546     iterations=     9 aa    -0.595182         1.78912        -1.68450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00759299     iterations=    12 aa      1.02977        0.474999        0.814567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41429033     iterations=     8 aa     0.216026        0.606478        0.756791    
guidesymopt> BEST orientation guidesym value     -21.24101787     for aa     0.3265960167         1.147310290        -2.008816983     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5400374     RMS=    0.7789313934E-02
guidesymcheck> mean and sd:         0.3787512887        0.3088521081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4010204989        0.3803517411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5991045661        2.7156987217       -3.5257101860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12299 E=    -119.782033577191     steps=   82 RMS= 0.79361E-02 Markov E=    -120.540037419099     t=      752.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12300 E=    -119.620618635037     steps=  133 RMS= 0.67591E-02 Markov E=    -120.540037419099     t=      752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12301 E=    -120.550111275338     steps=   75 RMS= 0.60855E-02 Markov E=    -120.540037419099     t=      752.5
guidesymopt> initial guidesym value for identity orientation=    -20.43799539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64789867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15383280     iterations=     8 aa     -1.83677        -1.72240        0.452809    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14236170     iterations=    10 aa      1.76196        -1.25832        0.124565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40328096     iterations=     8 aa    -0.771457        -1.26645       -0.937248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61165174     iterations=     7 aa    -0.906551        0.247019        -2.50149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35710609     iterations=     9 aa      1.56392        0.264488         2.09284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15383280     iterations=     9 aa     -1.79707         1.99912       -0.829771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40328096     iterations=     6 aa     -2.02598       -0.785228E-01    -2.37032    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14236170     iterations=    10 aa      2.05087       -0.776619        0.418564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64789867     iterations=     9 aa      1.37415       -0.388695        -2.81447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95381183     iterations=    26 aa      2.10775        0.511584       -0.495232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95381183     iterations=    11 aa      1.94378        0.894920       -0.271356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35710609     iterations=     6 aa      1.47848       -0.373661E-01     1.79157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64789867     iterations=     9 aa    -0.804675        -2.05296       -0.118366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40491043     iterations=    10 aa      1.66292       -0.888877       -0.402338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40491043     iterations=    10 aa    -0.509921E-01     1.67948        -2.20780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60657401     iterations=    11 aa     -1.13574         2.10818       -0.614321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73126595     iterations=    14 aa      1.03947        0.621121E-02     1.54237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72791168     iterations=    13 aa    -0.960339        -1.66140         1.71381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65488713     iterations=    15 aa      1.11545       -0.822136E-01    -1.78304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64789867     iterations=     9 aa     0.749349        -2.15835        0.656208    
guidesymopt> BEST orientation guidesym value     -21.14236170     for aa      2.050873232       -0.7766187845        0.4185635354     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5501113     RMS=    0.6085459301E-02
guidesymcheck> mean and sd:         0.4586164557        0.4670837082 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.6468598548        2.6468598548       -3.6105992515
guidesymcheck> mean and sd:         0.4216512151        0.3554008168 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5782813634        4.2251412181       -3.6105992515
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12302 E=    -120.075359255912     steps=   81 RMS= 0.71931E-02 Markov E=    -120.550111275338     t=      752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12303 E=    -120.296835072599     steps=   73 RMS= 0.61436E-02 Markov E=    -120.550111275338     t=      752.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12304 E=    -120.604182202877     steps=   85 RMS= 0.61563E-02 Markov E=    -120.550111275338     t=      752.7
guidesymopt> initial guidesym value for identity orientation=    -20.35980185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55984511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64617317     iterations=    11 aa    -0.851779        0.528218E-01    -2.09896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14816286     iterations=    11 aa     0.889316         1.80033         1.05774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97275053     iterations=     8 aa     -1.57385        0.804741        0.281797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13205934     iterations=    10 aa      2.14064         1.44052         1.32711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55984511     iterations=    11 aa     -2.37589         1.31883        -1.29995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35205628     iterations=     9 aa      1.22173       -0.524817         1.19123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66821452     iterations=    14 aa     -2.29218        0.367691        0.741256    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13205934     iterations=    10 aa     0.179268         1.13576        -1.82676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59160485     iterations=    10 aa     -1.31836        -1.13059         1.25454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64617317     iterations=    31 aa     -2.21258         1.80880         1.02454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05363363     iterations=     8 aa      1.73401        -1.04838        0.937902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59160485     iterations=     7 aa    -0.654707         1.75433        -1.64941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64617317     iterations=    15 aa     0.304266       -0.740694         1.75522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75193140     iterations=    11 aa      2.06531        0.614345       -0.433503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48253029     iterations=     9 aa     0.993574       -0.402094        -1.87715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56351092     iterations=     7 aa    -0.353712        -1.03072        -2.60362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47714662     iterations=     9 aa     0.765237       -0.259635        -2.21493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59160485     iterations=    11 aa      1.32447       -0.917858       -0.774217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66821452     iterations=    13 aa     0.904986       -0.335949        0.915105    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13205934     iterations=     9 aa    -0.421586        0.911977       -0.765315    
guidesymopt> BEST orientation guidesym value     -21.13205934     for aa     0.1792684805         1.135757149        -1.826757421     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6041822     RMS=    0.6156349748E-02
guidesymcheck> mean and sd:         0.4144614065        0.3308638523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4285865010        1.4285865010       -2.9103026692
guidesymcheck> mean and sd:         0.4273863710        0.3612028940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5836506501        2.4974982893       -3.8347116535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12305 E=    -120.539730587582     steps=   62 RMS= 0.71392E-02 Markov E=    -120.604182202877     t=      752.8
guidesymopt> initial guidesym value for identity orientation=    -20.28875328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45110573    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63425838     iterations=    27 aa    -0.252643         2.29714       -0.637876    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80420766     iterations=     9 aa    -0.442402E-01     2.32980         1.05055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80420766     iterations=    18 aa    -0.948334       -0.400993       -0.458696    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24052070     iterations=    15 aa      2.31731        0.279272        0.938578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63425838     iterations=    12 aa     -2.22350        0.621718        0.629633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40898654     iterations=    11 aa      2.62014        -1.58205       -0.150358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40898654     iterations=    15 aa     -1.32272        -2.94291       -0.142908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32636674     iterations=     8 aa     -1.72412         1.37287        -1.71057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23906326     iterations=    10 aa     -1.05628         1.25453         1.78062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80420766     iterations=    16 aa      1.01654         1.91091        0.504619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29475023     iterations=     8 aa     0.602552         1.43543        -1.15378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63425838     iterations=    12 aa      1.03921        0.463513E-01     1.67274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41148578     iterations=     8 aa    -0.920431        0.729058         2.07158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40898654     iterations=    12 aa      1.20230         2.80519        0.137512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80420766     iterations=    10 aa     -1.10228        0.689859E-01    -1.29404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56094833     iterations=     7 aa     -1.00155        0.830392         2.79768    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24052070     iterations=    17 aa    -0.682079        0.702144       -0.116655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63425838     iterations=    11 aa      1.78595         2.04204        -1.31549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57340520     iterations=    15 aa     0.745577        -1.64319        -1.55523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40898654     iterations=    16 aa    -0.732328E-01   -0.111595         1.25653    
guidesymopt> BEST orientation guidesym value     -21.24052070     for aa      2.317306148        0.2792720501        0.9385779870     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5397306     RMS=    0.7139233655E-02
guidesymcheck> mean and sd:         0.4010842538        0.3808593586 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5948630312        1.5948630312       -3.5288977575
guidesymcheck> mean and sd:         0.3787573959        0.3090278400 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12306 E=    -119.942982158175     steps=  105 RMS= 0.72895E-02 Markov E=    -120.539730587582     t=      752.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12307 E=    -120.531469146396     steps=   74 RMS= 0.65512E-02 Markov E=    -120.539730587582     t=      752.9
guidesymopt> initial guidesym value for identity orientation=    -20.32339712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55495509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55495509     iterations=    14 aa     0.672274        0.544218       -0.423801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36178131     iterations=     8 aa    -0.208476         2.60984       -0.650032    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83994004     iterations=    13 aa      1.15302        -1.16967         2.94122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51508002     iterations=     8 aa      1.82199         1.65806       -0.266037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19062578     iterations=    12 aa      1.59798        0.177697        -1.72840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59926104     iterations=    10 aa     -1.31062        -1.15309         1.27857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59926104     iterations=    14 aa    -0.115793         2.07793        -2.02076    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42433244     iterations=    14 aa      2.78286       -0.598392         1.47552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33610983     iterations=     7 aa      1.87829       -0.142603         2.22916    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20422277     iterations=    12 aa      2.32053        0.294099        0.946330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98584645     iterations=    14 aa     0.834947       -0.811935        -1.32207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59926104     iterations=    10 aa      1.56011        0.498199E-01    0.233874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36178131     iterations=    11 aa    -0.290880E-01   -0.758134        -1.79603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32160739     iterations=    13 aa     -1.14535         1.98696       -0.728582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51508002     iterations=     9 aa    -0.438309       -0.544487       -0.282593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83994004     iterations=    14 aa      2.14325        0.397519       -0.541165    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20422277     iterations=    11 aa      1.42238        -1.63578       -0.133082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36178131     iterations=    10 aa      1.42478         2.50634       -0.968813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55495509     iterations=    24 aa     -1.39057        -1.81145        0.996597E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32160739     iterations=    10 aa    -0.409705        -1.31281        -2.66721    
guidesymopt> BEST orientation guidesym value     -21.20422277     for aa      1.422378172        -1.635782764       -0.1330824163     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5314691     RMS=    0.6551241925E-02
guidesymcheck> mean and sd:         0.3990248675        0.3715216588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5861356787        1.5861356787       -3.5203624171
guidesymcheck> mean and sd:         0.3739855731        0.3047844944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12308 E=    -120.634831941649     steps=   83 RMS= 0.64176E-02 Markov E=    -120.531469146396     t=      753.0
guidesymopt> initial guidesym value for identity orientation=    -20.32913151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47372840    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47372840     iterations=    12 aa      2.68945       -0.693898       -0.981930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17512413     iterations=     9 aa    -0.342042         1.28737         1.33878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17512413     iterations=    11 aa    -0.594423        -1.84118        0.271584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46681718     iterations=    19 aa     0.366524        0.914651        0.599230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35379988     iterations=    17 aa      1.47101        0.655735        0.875107    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48761098     iterations=    10 aa      2.88718       -0.415841         1.50853    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27625148     iterations=    12 aa     0.705268         1.36604       -0.885664    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65106953     iterations=    17 aa     -1.20083       -0.814395        -2.93724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48761098     iterations=     7 aa      2.02470        -1.52358         1.24660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08571939     iterations=     8 aa     -1.25326       -0.345600        0.677329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33365088     iterations=    10 aa      1.37822         1.33072        -1.24827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35379988     iterations=    18 aa    -0.952530        -1.69846         1.76310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17005414     iterations=     9 aa      1.09272         1.70560       -0.154420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27625148     iterations=    12 aa      1.08310        -1.37294        0.888642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43243688     iterations=    13 aa      2.52644        -1.73625       -0.210205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43243688     iterations=    12 aa    -0.110261       -0.109284        0.556328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48761098     iterations=    17 aa      2.59077       -0.917472         1.43704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08571939     iterations=    11 aa    -0.164844         1.67004        -2.21991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63015174     iterations=    14 aa     -1.25653         2.26877         1.30412    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03430212     iterations=    14 aa      2.19426       -0.475324        0.594174    
guidesymopt> BEST orientation guidesym value     -21.03430212     for aa      2.194262042       -0.4753242240        0.5941739543     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6348319     RMS=    0.6417609870E-02
guidesymcheck> mean and sd:         0.4130642926        0.3523975396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5630501226        1.5630501226       -3.4372457895
guidesymcheck> mean and sd:         0.3747197571        0.2603717108 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12309 E=    -119.370692616398     steps=  114 RMS= 0.66398E-02 Markov E=    -120.634831941649     t=      753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12310 E=    -120.635270353083     steps=   69 RMS= 0.41025E-02 Markov E=    -120.634831941649     t=      753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12311 E=    -120.333538812574     steps=  155 RMS= 0.59407E-02 Markov E=    -120.635270353083     t=      753.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12312 E=    -120.449710309428     steps=   84 RMS= 0.70237E-02 Markov E=    -120.635270353083     t=      753.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12313 E=    -119.779320156672     steps=   94 RMS= 0.79911E-02 Markov E=    -120.635270353083     t=      753.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12314 E=    -120.169255172638     steps=  169 RMS= 0.70090E-02 Markov E=    -120.635270353083     t=      753.4
guidesymopt> initial guidesym value for identity orientation=    -20.06109186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51533472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25368332     iterations=    10 aa      1.75288        0.468873        0.903156    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85017607     iterations=    12 aa    -0.528883        0.802658       -0.384873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12735790     iterations=    15 aa     -1.47885        -1.15776        -1.20248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14624092     iterations=    10 aa    -0.771148       -0.369013E-01    -1.92734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13929304     iterations=    10 aa     -1.92606        -1.57273         1.45550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12735790     iterations=    12 aa     -1.26966        -1.31341        -1.01208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14608818     iterations=    11 aa     0.959722        -1.65293        -1.63342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51533472     iterations=    10 aa    -0.174037         1.13232         1.77010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08233585     iterations=    12 aa      1.88074        0.561997        -1.67044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96884350     iterations=     7 aa     0.267159E-01     1.29679         2.26046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11909931     iterations=    13 aa      1.83242         1.27938         1.87330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54789710     iterations=    12 aa    -0.190178        -1.02403         1.02648    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85017607     iterations=    13 aa      2.25377       -0.333402        0.696855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33694371     iterations=    10 aa     -1.51193         1.27973         1.05984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34259449     iterations=     9 aa      1.65033         2.51242        0.274513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08525231     iterations=     8 aa     -1.98299       -0.534650         2.40162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51533472     iterations=    19 aa     0.762888        0.622653       -0.115306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30463247     iterations=     6 aa    -0.645560       -0.983644        -2.31522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33694371     iterations=     8 aa      1.73688         1.20162        -1.40417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14608818     iterations=    12 aa     0.581788         1.88661         1.76357    
guidesymopt> BEST orientation guidesym value     -20.85017607     for aa    -0.5288828134        0.8026579219       -0.3848729183     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1692552     RMS=    0.7008965606E-02
guidesymcheck> mean and sd:         0.3892501183        0.2884750797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6414566712        1.6414566712       -3.2141804935
guidesymcheck> mean and sd:         0.4018405785        0.2881611823 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12315 E=    -119.244521320251     steps=   96 RMS= 0.79959E-02 Markov E=    -120.169255172638     t=      753.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12316 E=    -119.344956403913     steps=   84 RMS= 0.61626E-02 Markov E=    -120.169255172638     t=      753.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12317 E=    -119.812980724476     steps=   74 RMS= 0.62809E-02 Markov E=    -120.169255172638     t=      753.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12318 E=    -119.858357926325     steps=  107 RMS= 0.66054E-02 Markov E=    -120.169255172638     t=      753.7
guidesymopt> initial guidesym value for identity orientation=    -20.14728680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39765687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14254340     iterations=    11 aa     0.275398E-01   -0.402698       -0.542167    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20610567     iterations=     8 aa     -1.71716       -0.422046       -0.465026    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47582170     iterations=    13 aa     -1.09979        -2.63724         1.74915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34935057     iterations=     8 aa     -1.92641       -0.640835         2.47017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38000780     iterations=    21 aa     -2.25494        -1.26590        0.908169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38741914     iterations=    10 aa     0.721101        0.371348         1.93811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43405544     iterations=    28 aa     0.945171         1.69957       -0.838801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43405544     iterations=    14 aa     0.924907        -1.00409         1.08593    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49066087     iterations=    22 aa     -2.05241         1.75515        -1.38928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70429554     iterations=    18 aa      2.35385       -0.700790E-01   -0.933559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53507975     iterations=    12 aa      1.15954         2.01207        0.195356E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69437066     iterations=    14 aa      1.24980        0.628003E-01    -2.27928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34058541     iterations=    18 aa    -0.761897         1.78286        -1.91191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49066087     iterations=     7 aa     0.764981        0.575368       -0.192754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35555070     iterations=     8 aa    -0.111800       -0.220865         2.03769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27877133     iterations=     8 aa      1.27363         1.56110        0.954970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24321994     iterations=     8 aa     0.421620         1.62718        -1.73259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39765687     iterations=     7 aa     -2.03783         2.27229       -0.199064    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37233538     iterations=     9 aa      1.28786        -1.25156         2.36814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20610567     iterations=     7 aa    -0.577323         1.72285         2.10505    
guidesymopt> BEST orientation guidesym value     -20.70429554     for aa      2.353846862       -0.7007897353E-01   -0.9335586973     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8583579     RMS=    0.6605432928E-02
guidesymcheck> mean and sd:         0.4521319064        0.3119918596 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4901427130        0.3807453106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6426359800        2.9359819492       -3.6857751674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12319 E=    -119.453259872570     steps=  108 RMS= 0.69692E-02 Markov E=    -119.858357926325     t=      753.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12320 E=    -119.724093007064     steps=   85 RMS= 0.77182E-02 Markov E=    -119.858357926325     t=      753.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12321 E=    -118.985051435047     steps=  110 RMS= 0.77690E-02 Markov E=    -119.858357926325     t=      753.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12322 E=    -119.453748355415     steps=  131 RMS= 0.79189E-02 Markov E=    -119.858357926325     t=      754.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12323 E=    -120.058666745974     steps=  110 RMS= 0.75870E-02 Markov E=    -119.858357926325     t=      754.0
guidesymopt> initial guidesym value for identity orientation=    -20.10247191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43673806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26153943     iterations=     9 aa    -0.398683        0.103617         1.31515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15147627     iterations=     7 aa     -2.73199       -0.977369        -1.13771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33227506     iterations=     7 aa    -0.674417E-01    -2.11493        -1.73619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08447146     iterations=    12 aa     -2.18358       -0.768342        0.177557E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21546943     iterations=     8 aa     -1.64804        0.910501         1.11301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36406204     iterations=     7 aa    -0.430609        -2.51065        0.174607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29640712     iterations=    15 aa     -1.02627         1.60863        0.665949    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43673806     iterations=     8 aa    -0.218346       -0.135464E-01   -0.205902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21546943     iterations=     9 aa     0.512718        -1.30489        0.142501    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91997631     iterations=    12 aa    -0.627899       -0.745575        0.988317E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33227506     iterations=     7 aa    -0.955676         1.13050       -0.859668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25346728     iterations=     8 aa    -0.440329       -0.272058        -2.62898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41148200     iterations=     7 aa     -2.11119       -0.469740       -0.637493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60560569     iterations=    12 aa      1.04113        0.344287         2.16153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67950387     iterations=    14 aa      2.28278       -0.846445E-01    0.782219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56032540     iterations=     8 aa     0.419936       -0.621706         2.05908    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91997631     iterations=    14 aa      2.35140       -0.751220        -1.18062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08447146     iterations=    14 aa     -2.16407       -0.822588        0.430387E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27944484     iterations=     8 aa     0.410303         1.61047        -1.91152    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91997631     iterations=    21 aa      2.09140        0.741572       -0.539037    
guidesymopt> BEST orientation guidesym value     -20.91997631     for aa    -0.6278986904       -0.7455746641        0.9883172762E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0586667     RMS=    0.7587032139E-02
guidesymcheck> mean and sd:         0.4639121621        0.3649306959 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4409537050        0.3475787736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7926214583        3.0982576140       -3.5050838890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12324 E=    -120.484352333161     steps=  156 RMS= 0.72423E-02 Markov E=    -120.058666745974     t=      754.1
guidesymopt> initial guidesym value for identity orientation=    -20.39175595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77211965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68098565     iterations=     9 aa    -0.780982        -1.63692       -0.895652    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88713218     iterations=    17 aa    -0.644928        0.618248       -0.270957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77211965     iterations=     7 aa     0.682181       -0.457479        0.289154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46409502     iterations=     9 aa    -0.459504E-01    -1.58558        -1.92239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55845435     iterations=     9 aa     -1.40939       -0.423827        0.372340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29212483     iterations=     8 aa     -1.98040        0.477255       -0.522275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80202910     iterations=     9 aa    -0.545864       -0.836838        0.438634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72500642     iterations=    10 aa     -1.01553       -0.428867E-01   -0.731495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88713218     iterations=     9 aa      2.19192         1.33041         1.12393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81273744     iterations=    10 aa      1.14692        0.288726       -0.981822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46236878     iterations=    10 aa     0.871908       -0.899217        0.387536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57795465     iterations=     9 aa      1.33849         2.71393        0.226117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29212483     iterations=     8 aa     0.869674        0.836087         1.04681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36795803     iterations=     9 aa      1.60355        -1.46984       -0.674645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81273744     iterations=    11 aa     0.849515        0.744702       -0.142843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37163284     iterations=     9 aa     0.264120        0.396024        0.214207E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55253196     iterations=     8 aa      2.85143        0.233064        0.470499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48482275     iterations=     7 aa     -2.37758       -0.644644        0.478026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41044265     iterations=     7 aa      1.69337        -1.25948        -1.60277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55845435     iterations=     7 aa     -1.22339         1.00461        -1.20595    
guidesymopt> BEST orientation guidesym value     -20.88713218     for aa      2.191917525         1.330406157         1.123927681     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4843523     RMS=    0.7242284934E-02
guidesymcheck> mean and sd:         0.5368762828        0.4852484749 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        2.1995235693        2.1995235693       -3.7206831541
      30        2.7875518232        2.7875518232       -3.6456318457
guidesymcheck> suggest replacing atom       30 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12325 E=     -119.4340581203 steps=   82 RMS= 0.72660E-02                               t=      754.2
guidesymcheck> suggest replacing atom       15 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12326 E=     -120.5315264581 steps=   91 RMS= 0.58693E-02                               t=      754.3
guidesymcheck> mean and sd:         0.4936628053        0.3745326708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8318193552        4.0313429245       -3.6913492668
guidesymcheck> new minimum improves the energy from     -120.4843523     to     -120.5315265    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12327 E=    -119.944444557166     steps=  113 RMS= 0.73337E-02 Markov E=    -120.531526458122     t=      754.3
guidesymopt> initial guidesym value for identity orientation=    -20.50103260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83590580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01261311     iterations=    10 aa      1.99236       -0.988525        0.260279    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59973029     iterations=    11 aa     0.256035        -1.48933         1.56644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68606414     iterations=    12 aa     0.217873         1.49949       -0.415314    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38204611     iterations=     9 aa     0.142828        -1.49515        0.740510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66021423     iterations=    10 aa    -0.114011        -1.05872        0.585285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63841846     iterations=     9 aa     0.150368       -0.144472        -2.50208    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01261311     iterations=     5 aa     0.719533         1.10698        -2.61319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34247000     iterations=     9 aa     0.280800         2.37158       -0.244355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81963863     iterations=    21 aa      1.28562         2.44184        -1.10486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52531857     iterations=    15 aa      1.25756        -1.68553        0.378603    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01261311     iterations=    11 aa     -1.49607        -2.27230        -1.35588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83590580     iterations=    15 aa     0.674403       -0.688669        0.625244E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82917750     iterations=    18 aa     0.718688         2.08971        0.543039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34247000     iterations=     9 aa      1.13651        0.977263E-01     2.82212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58078981     iterations=     6 aa     0.967447        0.507866        -1.27136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67590192     iterations=    11 aa      2.03361        0.759043       -0.146551    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68606414     iterations=     8 aa      1.94778       -0.476216         1.75420    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63841846     iterations=    10 aa     0.138209        0.767392E-01    0.357380E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63841846     iterations=     9 aa     -2.96034        0.571248       -0.150072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61910758     iterations=    16 aa     -1.96871        0.761208E-01    0.586347    
guidesymopt> BEST orientation guidesym value     -21.01261311     for aa     -1.496072182        -2.272302038        -1.355882113     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5315265     RMS=    0.7333724750E-02
guidesymcheck> mean and sd:         0.5184870087        0.4576482859 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.9716123431        1.9716123431       -3.6913492668
      30        2.5357383202        2.5357383202       -3.6667135279
guidesymcheck> suggest replacing atom       30 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12328 E=     -119.6577335496 steps=  110 RMS= 0.59506E-02                               t=      754.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12329 E=     -119.2129952191 steps=  154 RMS= 0.78391E-02                               t=      754.5
guidesymcheck> mean and sd:         0.4807609301        0.3684746522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8922311712        3.8638435143       -2.3309034419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12330 E=    -119.219242426164     steps=  103 RMS= 0.55150E-02 Markov E=    -120.531526458122     t=      754.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12331 E=    -118.788166335311     steps=  122 RMS= 0.59215E-02 Markov E=    -120.531526458122     t=      754.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12332 E=    -120.206556496350     steps=  162 RMS= 0.65500E-02 Markov E=    -120.531526458122     t=      754.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12333 E=    -118.605161260497     steps=   86 RMS= 0.58630E-02 Markov E=    -120.531526458122     t=      754.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12334 E=    -119.288846768304     steps=   74 RMS= 0.73043E-02 Markov E=    -120.531526458122     t=      754.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12335 E=    -119.448068672544     steps=  119 RMS= 0.73727E-02 Markov E=    -120.531526458122     t=      754.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12336 E=    -120.469694064493     steps=   69 RMS= 0.79605E-02 Markov E=    -120.531526458122     t=      754.9
guidesymopt> initial guidesym value for identity orientation=    -20.54508252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88097001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28204444     iterations=    14 aa      2.33192        0.251579        0.881341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67946593     iterations=     9 aa      1.90929       -0.565867         1.69440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88097001     iterations=    12 aa     -2.01179        -1.92776         1.46679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62665817     iterations=     7 aa      1.73107       -0.955090         2.16087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62981080     iterations=     7 aa     -1.74962        0.479632        -1.01491    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28204444     iterations=     8 aa     0.201376         1.11283        -1.89369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62981080     iterations=    14 aa     -1.70108        0.798879        -1.25196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75342756     iterations=     8 aa     -2.46533         1.16457         1.52193    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28204444     iterations=    10 aa     -1.07070       -0.383478         1.92235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87548931     iterations=    16 aa      2.18180        0.430421       -0.658592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70537645     iterations=    14 aa    -0.603402        0.202298        0.848125E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88097001     iterations=    19 aa     0.525458       -0.820630       -0.343738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77361105     iterations=    10 aa    -0.936048       -0.327382       -0.264003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62981080     iterations=     7 aa      1.23793        -1.30138        -1.93741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57824802     iterations=    13 aa    -0.128662E-01    -1.08309        0.121515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88097001     iterations=    16 aa      1.12191        0.241865         1.86539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87548931     iterations=    12 aa     0.306293         2.22750        0.750060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75342756     iterations=    10 aa      2.07255        0.883560       -0.853741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77180917     iterations=    21 aa     -2.23445         1.85406         1.06236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69083449     iterations=    19 aa    -0.628776         3.01921        0.312668    
guidesymopt> BEST orientation guidesym value     -21.28204444     for aa      2.331917988        0.2515788884        0.8813405128     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4696941     RMS=    0.7960508394E-02
guidesymcheck> mean and sd:         0.4846430713        0.4063744425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.3756067961        2.3756067961       -3.6936877544
guidesymcheck> mean and sd:         0.4490545458        0.3172924382 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12337 E=    -120.471513054672     steps=   67 RMS= 0.73444E-02 Markov E=    -120.469694064493     t=      755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12338 E=    -120.206459462474     steps=   70 RMS= 0.63032E-02 Markov E=    -120.471513054672     t=      755.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12339 E=    -120.101762383708     steps=   54 RMS= 0.74525E-02 Markov E=    -120.471513054672     t=      755.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12340 E=    -119.733204064476     steps=   95 RMS= 0.69342E-02 Markov E=    -120.471513054672     t=      755.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12341 E=    -120.443168184516     steps=   69 RMS= 0.70288E-02 Markov E=    -120.471513054672     t=      755.2
guidesymopt> initial guidesym value for identity orientation=    -20.46432206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98303561    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65226211     iterations=    10 aa    -0.941875        -1.82821       -0.110473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45205886     iterations=     8 aa     -1.54352        0.437651        -1.29688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52697179     iterations=     9 aa      1.39943         1.58585        -1.11537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46055127     iterations=    12 aa    -0.341835        0.755060        0.560803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65226211     iterations=     9 aa      1.10502        -1.95808         1.06432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60626776     iterations=     7 aa     0.137443       -0.115155        -1.86175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96514656     iterations=    11 aa     0.911132        0.221177       -0.834373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65226211     iterations=    13 aa      1.44495       -0.278189        -2.38900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65226211     iterations=    14 aa      1.23769        0.254945        -1.73842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43293783     iterations=    18 aa     0.517379        0.397976        0.916530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88311824     iterations=    11 aa     0.317567         2.50160        -1.35759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60626776     iterations=    10 aa     0.138483       -0.112504        -1.83157    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16452533     iterations=     6 aa    -0.328783        0.928095       -0.877102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67135565     iterations=    14 aa    -0.738374         1.35824        0.705253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92070861     iterations=    10 aa    -0.501854       -0.834786        0.470240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60626776     iterations=    18 aa     0.580689        -3.07034        0.241497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71904504     iterations=     9 aa     -1.88377        0.410235        0.553377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47695422     iterations=    21 aa     -1.73523        0.253690        -1.93461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67135565     iterations=    12 aa    -0.252347         1.48583        0.178981    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16452533     iterations=     9 aa     0.209634         1.09777        -1.83432    
guidesymopt> BEST orientation guidesym value     -21.16452533     for aa    -0.3287832389        0.9280948116       -0.8771022687     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4431682     RMS=    0.7028837837E-02
guidesymcheck> mean and sd:         0.4650852542        0.3558132552 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6972205311        1.6972205311       -3.2071485852
guidesymcheck> mean and sd:         0.4716053621        0.4230068639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.6266321735        3.7676242515       -3.7555561683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12342 E=    -119.594318056584     steps=  164 RMS= 0.61376E-02 Markov E=    -120.443168184516     t=      755.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12343 E=    -119.716524177796     steps=   65 RMS= 0.67973E-02 Markov E=    -120.443168184516     t=      755.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12344 E=    -119.843355375781     steps=   95 RMS= 0.68190E-02 Markov E=    -120.443168184516     t=      755.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12345 E=    -119.751676984946     steps=  171 RMS= 0.56435E-02 Markov E=    -120.443168184516     t=      755.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12346 E=    -119.867732191556     steps=   94 RMS= 0.65012E-02 Markov E=    -120.443168184516     t=      755.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12347 E=    -120.439947103819     steps=   66 RMS= 0.64387E-02 Markov E=    -120.443168184516     t=      755.6
guidesymopt> initial guidesym value for identity orientation=    -20.46576852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97459763    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95659934     iterations=    11 aa     0.502120         2.51941        -1.40169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57467214     iterations=    13 aa     0.252589E-01   -0.708418        -1.42234    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21304225     iterations=    13 aa     0.731747         1.06980        -2.52016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67247936     iterations=    10 aa      1.50943       -0.526819        -2.63496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67246649     iterations=    11 aa      1.99010        0.325227        -2.14113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97459763     iterations=    14 aa     0.919387       -0.451148        0.609088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63120460     iterations=    12 aa    -0.160557         2.08180        -2.20276    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21304225     iterations=     8 aa    -0.984456        0.153359         1.13939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98048575     iterations=    13 aa      2.29004       -0.500096        -1.06337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67247936     iterations=     7 aa     0.108242         1.09730        0.489066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58765553     iterations=    13 aa     0.915342E-02   -0.325698         2.43862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95659934     iterations=    12 aa     0.299533        -1.11639        -1.60617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98591799     iterations=    11 aa    -0.866087         1.07242         2.82216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98048575     iterations=    18 aa     -1.05802         1.03461        -2.66056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95659934     iterations=     8 aa    -0.308115        -1.35330        -2.43464    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21304225     iterations=    15 aa    -0.834010        0.453021        0.508580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45437797     iterations=     9 aa      1.46681        0.975731       -0.714768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54660020     iterations=    11 aa     0.455652E-01    -1.08643        0.274228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46854342     iterations=     8 aa     -1.54068        0.358776         1.33602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42856711     iterations=    12 aa     -2.82437       -0.399591E-01     1.08797    
guidesymopt> BEST orientation guidesym value     -21.21304225     for aa    -0.8340097115        0.4530207973        0.5085801392     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4399471     RMS=    0.6438742134E-02
guidesymcheck> mean and sd:         0.4471583526        0.3493416896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7095184016        1.7095184016       -3.2090382744
guidesymcheck> mean and sd:         0.4559589059        0.4176721403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.5660288922        3.8601575180       -3.7673295663
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12348 E=    -118.924951161475     steps=  108 RMS= 0.73362E-02 Markov E=    -120.439947103819     t=      755.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12349 E=    -120.564876325428     steps=   62 RMS= 0.79082E-02 Markov E=    -120.439947103819     t=      755.7
guidesymopt> initial guidesym value for identity orientation=    -20.61475565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09363891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49754469     iterations=    10 aa     -2.47845        0.371789         1.50529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77659428     iterations=    10 aa     0.661137         1.87815        0.142099    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.41334974     iterations=    14 aa    -0.740215        0.604477        0.181234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01049219     iterations=     8 aa     0.968986       -0.328633        0.137822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01049219     iterations=    10 aa     -2.03498        0.602489        0.136294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01049219     iterations=     9 aa      1.05151        0.272123E-01    0.779205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67056477     iterations=    10 aa    -0.250030        0.723480       -0.145657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75512967     iterations=     7 aa     -1.69361        0.729302         1.75704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01049219     iterations=    10 aa     0.688350       -0.801122       -0.833298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60613277     iterations=    13 aa     -1.55256        0.855998        -2.11474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76220371     iterations=     6 aa    -0.460719        0.419800       -0.419263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01049219     iterations=    11 aa      1.05560        0.710610E-01    0.853986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56785473     iterations=     9 aa     -1.52185         1.66232         1.03639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53375308     iterations=     9 aa     -2.94744       -0.950019E-01    0.388793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76220371     iterations=    13 aa    -0.534295       -0.715354         2.77447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59670895     iterations=    11 aa     0.412723        0.985654        0.536716E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77659428     iterations=    16 aa     -1.31212       -0.215092        -1.67466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44916102     iterations=    10 aa     0.181176         1.41658         2.29766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51790174     iterations=     9 aa      2.09451        0.409813         1.72868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73124536     iterations=    10 aa    -0.196037        0.122527        -2.10590    
guidesymopt> BEST orientation guidesym value     -21.41334974     for aa    -0.7402150016        0.6044772396        0.1812339190     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5648763     RMS=    0.7908178120E-02
guidesymcheck> mean and sd:         0.4239387360        0.3663475142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4258261108        0.4101976853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.5483328825        4.0352013672       -3.8705907307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12350 E=    -120.472968829514     steps=   67 RMS= 0.74663E-02 Markov E=    -120.564876325428     t=      755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12351 E=    -120.568917295704     steps=  113 RMS= 0.78752E-02 Markov E=    -120.564876325428     t=      755.9
guidesymopt> initial guidesym value for identity orientation=    -20.55092192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73005834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21151784     iterations=     6 aa     -1.13537         2.24956        0.281808    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49900209     iterations=    12 aa     -1.56113        0.762890        -1.55493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54891909     iterations=    12 aa     -1.13727         1.96370         1.12856    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76840029     iterations=     7 aa     0.788520       -0.627259       -0.475972    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76890339     iterations=    12 aa     -1.11322        0.439383E-02    -1.36533    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76840029     iterations=     9 aa     0.639732         2.54945        -1.41122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38606684     iterations=     8 aa      1.89070         1.05815        -2.42898    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76890339     iterations=    11 aa     -1.14693        0.652233        -2.25571    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76890339     iterations=    11 aa     0.747750         2.04145        0.549176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91857856     iterations=     7 aa    -0.115027       -0.659811        0.932393    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42859562     iterations=    11 aa      1.59050         2.51286         1.53413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76840029     iterations=    10 aa     0.988591       -0.182213        0.420315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80262281     iterations=     8 aa     -1.41295        0.350422       -0.315810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52850481     iterations=     7 aa    -0.946325       -0.540998         1.29606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73005834     iterations=     7 aa      2.54442         1.52031        0.898565E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03193296     iterations=     9 aa      1.09971        0.492400         2.28379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80262281     iterations=    12 aa    -0.439217        -1.86864         2.13545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32761174     iterations=    11 aa    -0.920819E-01    -2.82813        0.736482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56870613     iterations=    14 aa     -2.19925       -0.495384       -0.727810    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42859562     iterations=    10 aa     -1.04938        0.814000E-01     1.29367    
guidesymopt> BEST orientation guidesym value     -21.42859562     for aa     -1.049381245        0.8140003338E-01     1.293669230     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5689173     RMS=    0.7875230453E-02
guidesymcheck> mean and sd:         0.4137281527        0.3460670778 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3903455261        0.3112499606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4098856584        2.7451762789       -3.0221404477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12352 E=    -119.480781541510     steps=   81 RMS= 0.67407E-02 Markov E=    -120.568917295704     t=      756.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12353 E=    -119.688167229015     steps=   87 RMS= 0.67301E-02 Markov E=    -120.568917295704     t=      756.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12354 E=    -119.678404889391     steps=   78 RMS= 0.79487E-02 Markov E=    -120.568917295704     t=      756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12355 E=    -119.903314285103     steps=   65 RMS= 0.67237E-02 Markov E=    -120.568917295704     t=      756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12356 E=    -119.716606777076     steps=   77 RMS= 0.78052E-02 Markov E=    -120.568917295704     t=      756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12357 E=    -120.704938693779     steps=  109 RMS= 0.76881E-02 Markov E=    -120.568917295704     t=      756.2
guidesymopt> initial guidesym value for identity orientation=    -20.31032239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62231737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57889287     iterations=    14 aa      1.34756       -0.160926E-01     1.07479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60294081     iterations=    13 aa     0.851258        -1.76682        -1.58559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57889287     iterations=     7 aa      1.13577         2.11142        -1.74866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38627293     iterations=    11 aa     -1.23676        -1.09804        -1.37001    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62231737     iterations=    12 aa    -0.494403        0.455088       -0.481800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47827837     iterations=    13 aa      2.55896       -0.935618         1.62180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36223732     iterations=     9 aa     0.508760        -2.42131        -1.23150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24831335     iterations=     7 aa     0.592250        0.155241         1.34657    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72567917     iterations=    27 aa     0.710474        -1.20206         2.40081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47227891     iterations=     7 aa    -0.101893        0.274975        -3.10484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47827837     iterations=    10 aa      1.02232        -1.99324         1.00477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40037590     iterations=     9 aa     0.870961         2.08438        0.957566E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61396208     iterations=     9 aa     -2.10976        0.313988        0.232661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61396208     iterations=    11 aa     0.515793       -0.982220        -1.34529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60294081     iterations=    11 aa      1.61674       -0.467335       -0.391667    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72567917     iterations=     7 aa      2.10964        -1.43298        -1.41237    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72567917     iterations=    13 aa     -1.17209        0.535579        -2.08794    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81813163     iterations=     9 aa     -2.23031        -1.44601         1.32677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78897333     iterations=    10 aa     0.984183       -0.655652        -2.24006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08465158     iterations=    10 aa      1.67889        -1.21742        0.836131    
guidesymopt> BEST orientation guidesym value     -20.81813163     for aa     -2.230310541        -1.446008955         1.326770193     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7049387     RMS=    0.7688133814E-02
guidesymcheck> mean and sd:         0.4806663395        0.4117934858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9801964551        1.9801964551       -3.8863509019
guidesymcheck> mean and sd:         0.4888455452        0.3935438668 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6834581410        1.7278182665       -3.8185288039
      47        1.6938583459        1.9629315022       -3.7421129032
guidesymcheck> suggest replacing atom       47 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12358 E=     -119.4088457001 steps=   74 RMS= 0.58142E-02                               t=      756.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12359 E=     -119.4202790186 steps=   96 RMS= 0.67522E-02                               t=      756.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12360 E=    -119.131272857840     steps=   71 RMS= 0.74793E-02 Markov E=    -120.704938693779     t=      756.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12361 E=    -120.487614216272     steps=   90 RMS= 0.58988E-02 Markov E=    -120.704938693779     t=      756.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12362 E=    -119.575827741393     steps=  106 RMS= 0.74721E-02 Markov E=    -120.704938693779     t=      756.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12363 E=    -120.665922789531     steps=  109 RMS= 0.61486E-02 Markov E=    -120.704938693779     t=      756.5
guidesymopt> initial guidesym value for identity orientation=    -20.69012473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88149807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58074185     iterations=    29 aa    -0.239263        0.506871       -0.921263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75861855     iterations=    19 aa     0.811314       -0.229349        0.176609    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89915777     iterations=    17 aa     0.635862         2.17359        -1.52505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55073770     iterations=    10 aa      1.12970        -2.51487       -0.107182    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23078708     iterations=     7 aa     -1.04118       -0.802880         2.57160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44944647     iterations=    14 aa     -2.00359       -0.204116        -2.06564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86959162     iterations=    19 aa     0.282019        -1.01256         2.01730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57138467     iterations=    17 aa     0.690543       -0.310918        -2.93117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86959162     iterations=    12 aa     0.549296        -1.01445         2.41579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87647964     iterations=    11 aa    -0.145712        -1.02928        -1.56104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55073770     iterations=    11 aa    -0.679467        -2.77412       -0.427959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39230313     iterations=    10 aa    -0.780589         1.30556        0.243400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53048890     iterations=     9 aa    -0.248856         2.34467         1.67472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86959162     iterations=     9 aa      2.32003        0.388733       -0.601478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33564125     iterations=     6 aa     -1.60366       -0.737390        0.463198E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58074185     iterations=    17 aa    -0.397098        0.367402       -0.174305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27921145     iterations=     9 aa     -1.95505        0.498465        -2.23143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09290974     iterations=    10 aa     -2.26728       -0.330854       -0.532571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76084901     iterations=    14 aa    -0.720032       -0.769203        0.204883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09290974     iterations=     8 aa     0.374328        0.868377        0.967111    
guidesymopt> BEST orientation guidesym value     -21.23078708     for aa     -1.041179081       -0.8028796361         2.571602150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6659228     RMS=    0.6148569117E-02
guidesymcheck> mean and sd:         0.4496210803        0.3714942780 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.0467734171        2.0467734171       -3.5179626518
guidesymcheck> mean and sd:         0.4098242795        0.2757549349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12364 E=    -120.492890607826     steps=   75 RMS= 0.68575E-02 Markov E=    -120.665922789531     t=      756.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12365 E=    -119.143386538331     steps=  138 RMS= 0.73755E-02 Markov E=    -120.665922789531     t=      756.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12366 E=    -119.158614533231     steps=  127 RMS= 0.63583E-02 Markov E=    -120.665922789531     t=      756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12367 E=    -119.622770014537     steps=   75 RMS= 0.74047E-02 Markov E=    -120.665922789531     t=      756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12368 E=    -119.632543438470     steps=   71 RMS= 0.56531E-02 Markov E=    -120.665922789531     t=      756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12369 E=    -120.659619724260     steps=  157 RMS= 0.64771E-02 Markov E=    -120.665922789531     t=      757.0
guidesymopt> initial guidesym value for identity orientation=    -20.74140375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90592710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80610618     iterations=    19 aa     0.874541E-01    0.668960        -2.06632    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10058358     iterations=    17 aa    -0.982632        0.350930E-01     1.41188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80264987     iterations=     9 aa     0.549144       -0.666219       -0.899623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02347150     iterations=    13 aa     0.596781        0.720750        0.418562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54699711     iterations=     6 aa    -0.155983         1.09066        0.998857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02347150     iterations=     8 aa     0.982483       -0.719488        -2.33415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52739268     iterations=    12 aa     0.703350        -2.21018        0.374041E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39940378     iterations=     7 aa      1.13603        -2.06935        -1.01480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02537581     iterations=     7 aa    -0.227567E-02   -0.982685         1.54564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78382064     iterations=     7 aa     0.523150       -0.740083       -0.232725    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10058358     iterations=    11 aa      2.40995        0.747736         1.07987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90592710     iterations=    14 aa      1.99341         2.37042       -0.131841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30687676     iterations=    11 aa      1.83199         1.43926        -1.83546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02537581     iterations=     9 aa      1.91700         1.21401       -0.182164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02347150     iterations=     8 aa     -2.25277         1.06938        -1.11063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43060601     iterations=    14 aa      1.31920        -1.17731        0.643404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02537581     iterations=     8 aa     0.685074         2.22323        0.558378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96452495     iterations=     9 aa     -2.01269        0.977741E-02    0.875047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96452495     iterations=    12 aa     -1.55591        -2.06173         1.82804    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10058358     iterations=    11 aa    -0.833976        0.378442        0.691537    
guidesymopt> BEST orientation guidesym value     -21.10058358     for aa    -0.8339756177        0.3784417922        0.6915372627     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6596197     RMS=    0.6477119995E-02
guidesymcheck> mean and sd:         0.4632073134        0.3476193117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7290687442        1.7290687442       -3.5841519789
guidesymcheck> mean and sd:         0.4268486688        0.2813082890 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12370 E=    -119.751674786873     steps=  123 RMS= 0.71527E-02 Markov E=    -120.659619724260     t=      757.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12371 E=    -120.664430674865     steps=   71 RMS= 0.61150E-02 Markov E=    -120.659619724260     t=      757.1
guidesymopt> initial guidesym value for identity orientation=    -20.78044543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95802940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88029356     iterations=    11 aa    -0.551643        0.137505        0.730785    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27096570     iterations=    18 aa     -1.01087       -0.994210E-01     1.67540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58064968     iterations=    25 aa      2.02973       -0.437116         2.09757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04813022     iterations=    13 aa     0.920661       -0.969777        -2.62451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46046695     iterations=     8 aa    -0.542944       -0.761565         2.19208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89715608     iterations=    10 aa     0.994435       -0.113473         1.32077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91929084     iterations=     7 aa     -1.52178       -0.152093        0.225332    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27096570     iterations=    14 aa     -1.02870       -0.649518         2.50005    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27096570     iterations=    13 aa     0.429775         1.02334        -2.13484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45232419     iterations=    14 aa    -0.976519         2.15488        -1.94964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61242651     iterations=    10 aa     0.910214         1.87317         1.02325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61242651     iterations=     9 aa     0.682858         2.02503         1.17292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04813022     iterations=     6 aa     -2.09502       -0.749532       -0.339359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95802940     iterations=    10 aa     0.119374       -0.340053E-01     1.88532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58064968     iterations=     8 aa    -0.143957         1.58961        0.263392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55536590     iterations=     8 aa      1.03145         1.88442       -0.697040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61242651     iterations=    16 aa     0.230531         2.24473         1.41679    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27096570     iterations=    10 aa     0.750736        0.989524        -2.57199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88029356     iterations=    12 aa      1.92652        -1.72852       -0.822810E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89715608     iterations=    10 aa      1.18160         2.28036        -1.19881    
guidesymopt> BEST orientation guidesym value     -21.27096570     for aa     -1.028701872       -0.6495180028         2.500045541     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6644307     RMS=    0.6114975015E-02
guidesymcheck> mean and sd:         0.4423298973        0.3380842866 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7630014873        1.7630014873       -3.5755711192
guidesymcheck> mean and sd:         0.4164627490        0.2885857557 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12372 E=    -119.686804468424     steps=  112 RMS= 0.55227E-02 Markov E=    -120.664430674865     t=      757.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12373 E=    -120.288973549841     steps=   97 RMS= 0.68999E-02 Markov E=    -120.664430674865     t=      757.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12374 E=    -119.915987419798     steps=   99 RMS= 0.75462E-02 Markov E=    -120.664430674865     t=      757.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12375 E=    -120.237400158354     steps=   87 RMS= 0.71957E-02 Markov E=    -120.664430674865     t=      757.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12376 E=    -120.141569238649     steps=   94 RMS= 0.45830E-02 Markov E=    -120.664430674865     t=      757.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12377 E=    -119.572964784151     steps=  152 RMS= 0.54484E-02 Markov E=    -120.664430674865     t=      757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12378 E=    -120.244838895831     steps=   99 RMS= 0.74207E-02 Markov E=    -120.664430674865     t=      757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12379 E=    -120.010013191509     steps=  107 RMS= 0.67555E-02 Markov E=    -120.664430674865     t=      757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12380 E=    -120.663679872077     steps=   64 RMS= 0.70233E-02 Markov E=    -120.664430674865     t=      757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12381 E=    -120.663746235193     steps=  102 RMS= 0.53009E-02 Markov E=    -120.663679872077     t=      757.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12382 E=    -120.056786332156     steps=   97 RMS= 0.69185E-02 Markov E=    -120.663746235193     t=      757.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12383 E=    -120.664177274246     steps=   55 RMS= 0.56102E-02 Markov E=    -120.663746235193     t=      757.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12384 E=    -119.529654826702     steps=  101 RMS= 0.76168E-02 Markov E=    -120.664177274246     t=      757.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12385 E=    -119.638736755572     steps=  135 RMS= 0.65781E-02 Markov E=    -120.664177274246     t=      757.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12386 E=    -120.194122740062     steps=   86 RMS= 0.74130E-02 Markov E=    -120.664177274246     t=      758.0
guidesymopt> initial guidesym value for identity orientation=    -20.76970417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17242938    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26190299     iterations=    13 aa    -0.644293        0.661751       -0.193715E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26190299     iterations=    18 aa      2.35104       -0.533062E-01    0.811074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47806784     iterations=     9 aa     -1.61623        -2.21269        0.182497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71290184     iterations=     7 aa      1.13946         1.09875        0.812779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99633504     iterations=     8 aa     -2.25689        0.195057        0.313525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83277642     iterations=     7 aa      2.26196        -1.85650       -0.971308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02673990     iterations=    13 aa    -0.148601       -0.113974        -2.57024    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26190299     iterations=    16 aa    -0.420396        0.838947       -0.589440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79819466     iterations=     6 aa      2.17631        -1.11074        0.736673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78019190     iterations=     6 aa     -1.63643        -1.35953       -0.550506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99633504     iterations=    10 aa    -0.800901         2.27476       -0.872698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05078721     iterations=    28 aa    -0.393002E-02     2.28299        0.600205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54246029     iterations=    15 aa     -1.01082        -2.53509        0.620591E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78019190     iterations=    10 aa     -1.52460        -1.46365       -0.465544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50508675     iterations=     9 aa     0.980026        -2.62462       -0.941019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17242938     iterations=    12 aa     0.104248        -1.05451         1.76995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05078721     iterations=    14 aa     0.509309E-01     2.27647        0.575120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06812230     iterations=    15 aa    -0.786838E-01   -0.968352        -1.51511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66040245     iterations=     9 aa      1.06484        -2.04023        0.719057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99633504     iterations=     9 aa     -2.15212        0.649374        0.922451E-01
guidesymopt> BEST orientation guidesym value     -21.26190299     for aa    -0.6442929513        0.6617508983       -0.1937149370E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1941227     RMS=    0.7413008152E-02
guidesymcheck> mean and sd:         0.4328033297        0.3412181010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8176686616        1.8176686616       -3.3817248577
guidesymcheck> mean and sd:         0.4228156416        0.2973369105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3160916427        1.3940365697       -3.7092822531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12387 E=    -120.198342852107     steps=   68 RMS= 0.75384E-02 Markov E=    -120.194122740062     t=      758.1
guidesymopt> initial guidesym value for identity orientation=    -20.76373149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01711795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80570053     iterations=    14 aa      1.55430       -0.528189       -0.413135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69860647     iterations=    14 aa     -1.13661        -1.19645       -0.994933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82528058     iterations=    10 aa      1.98938        0.940352       -0.913515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62061576     iterations=    13 aa     -1.93673       -0.392393         2.22384    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24435433     iterations=    19 aa     0.918042         3.14343         1.43973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15363592     iterations=    10 aa      2.34222       -0.750094        -1.02524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04435131     iterations=    13 aa     0.997900       -0.893474E-01    -1.36086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62061576     iterations=     8 aa     -1.25955        -1.47950        -1.45890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69860647     iterations=     9 aa     -1.23774         1.26066         1.36570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97524461     iterations=    12 aa    -0.247270        -1.22422        -2.53851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69860647     iterations=     8 aa     0.431451        -1.53422        0.619804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01711795     iterations=     8 aa    -0.133378E-01   -0.148911       -0.894916    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24435433     iterations=    16 aa    -0.965175        0.188795         1.09669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00492372     iterations=    21 aa     0.310192       -0.990966         1.57534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76687415     iterations=     7 aa     0.738368        0.798112       -0.587479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80570053     iterations=    10 aa     0.998672        -1.53389        -1.39419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85500796     iterations=     7 aa      1.28955        0.960721         2.22073    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24435433     iterations=     9 aa      2.34670       -0.393361E-01    0.819956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76687415     iterations=     8 aa      1.42491       -0.378802        -2.45662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78336467     iterations=     9 aa    -0.989482        0.143167         2.00610    
guidesymopt> BEST orientation guidesym value     -21.24435433     for aa     0.9180421464         3.143425913         1.439732777     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1983429     RMS=    0.7538394749E-02
guidesymcheck> mean and sd:         0.4301078294        0.3080159987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4284491688        0.3342652838 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7321093075        1.7796399339       -3.2665631479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12388 E=    -120.193839021871     steps=   73 RMS= 0.73884E-02 Markov E=    -120.198342852107     t=      758.1
guidesymopt> initial guidesym value for identity orientation=    -20.81502441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12908415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79963717     iterations=    11 aa      1.63458         1.36341       -0.607478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95524813     iterations=     8 aa      1.26920        0.955890         2.23336    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12908415     iterations=    10 aa      2.11137        -1.62736        -1.27893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10152354     iterations=    21 aa     -1.15498       -0.860813        -2.88976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10152354     iterations=    10 aa      1.09543        0.228074         1.98924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80185372     iterations=     7 aa     0.755276        -2.17260       -0.905061E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63684271     iterations=    10 aa    -0.885996         1.17775        0.613427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54879554     iterations=    10 aa     0.201970        -3.15564       -0.518968    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12908415     iterations=    22 aa    -0.158576         2.42380        0.957637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87748930     iterations=     7 aa    -0.936079        -1.52250         1.64806    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12908415     iterations=    14 aa    -0.197476       -0.958586         1.23031    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26134221     iterations=    19 aa      1.86046         2.19776         1.43176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88324691     iterations=     6 aa     0.245232        -2.71518       -0.588347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71916582     iterations=     9 aa     -2.02560       -0.635497        -1.33649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71078796     iterations=     7 aa    -0.135809       -0.654931        -2.29635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06285722     iterations=     8 aa      3.14879       -0.645424       -0.185453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87748930     iterations=     9 aa    -0.195679         2.02074        -2.11104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12908415     iterations=     8 aa      2.07013        0.880208       -0.327155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74163680     iterations=    11 aa     0.970050         1.31572       -0.792797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12908415     iterations=     8 aa    -0.923657        0.971185        -2.72705    
guidesymopt> BEST orientation guidesym value     -21.26134221     for aa      1.860458021         2.197761598         1.431764366     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1938390     RMS=    0.7388377604E-02
guidesymcheck> mean and sd:         0.4256334829        0.3043934397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3630531902        1.3630531902       -3.7160297262
guidesymcheck> mean and sd:         0.4286717618        0.3382209706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8369242569        1.9027350589       -3.3662018420
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12389 E=    -119.822615648972     steps=   77 RMS= 0.72547E-02 Markov E=    -120.193839021871     t=      758.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12390 E=    -119.976788524830     steps=   89 RMS= 0.70051E-02 Markov E=    -120.193839021871     t=      758.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12391 E=    -119.959535580847     steps=   84 RMS= 0.78051E-02 Markov E=    -120.193839021871     t=      758.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12392 E=    -119.798810191557     steps=  149 RMS= 0.79882E-02 Markov E=    -120.193839021871     t=      758.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12393 E=    -120.228032100433     steps=  125 RMS= 0.78200E-02 Markov E=    -120.193839021871     t=      758.5
guidesymopt> initial guidesym value for identity orientation=    -20.49064561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89738043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01126201     iterations=     8 aa     -1.15185        -2.28906        -1.24461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89184039     iterations=    18 aa     -2.18085       -0.549020       -0.502781    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01126201     iterations=    14 aa    -0.911811E-01     1.01743        -1.26800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30037895     iterations=     9 aa      1.64965        0.503202         2.29708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58458964     iterations=    20 aa    -0.122580         1.87982         1.13600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54638046     iterations=    11 aa     -1.35501         1.31139       -0.971050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57996920     iterations=     7 aa     0.254623         2.10899        -1.32399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97829770     iterations=    17 aa     0.186305        -1.26073         1.80381    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01126201     iterations=    19 aa      2.08303         1.77723         1.39991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83685751     iterations=     9 aa      1.59332         1.73630       -0.169970E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78702162     iterations=    11 aa     0.592938         2.17128        0.296951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89738043     iterations=     9 aa      1.87361         2.01006        -1.29812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72046847     iterations=    13 aa      1.19521        0.497560         2.00116    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85415573     iterations=     9 aa     0.290431        0.827505         1.37449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56162380     iterations=     9 aa     -2.19292        -2.06121       -0.495792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44214517     iterations=    12 aa    -0.776192        0.862001E-01   -0.638288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57996920     iterations=    10 aa     -1.77763        0.664398        0.440077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53040273     iterations=     9 aa     0.713574         1.54435       -0.795836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83685751     iterations=    14 aa      2.19861        0.954875       -0.419130    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01126201     iterations=    12 aa      1.68116        -1.41307        0.104253    
guidesymopt> BEST orientation guidesym value     -21.01126201     for aa      1.681158951        -1.413068812        0.1042531938     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2280321     RMS=    0.7819992154E-02
guidesymcheck> mean and sd:         0.4492568034        0.3114556958 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.3963569588        1.3963569588       -3.7505001542
      16        1.4847549915        1.4847549915       -3.0616717207
guidesymcheck> suggest replacing atom       16 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12394 E=     -120.0544113544 steps=   93 RMS= 0.78000E-02                               t=      758.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12395 E=     -119.5632990537 steps=  131 RMS= 0.66490E-02                               t=      758.6
guidesymcheck> mean and sd:         0.4651473931        0.3437671940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6411279646        1.8575936914       -3.2812462767
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12396 E=    -119.451516927042     steps=  177 RMS= 0.53893E-02 Markov E=    -120.228032100433     t=      758.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12397 E=    -119.945537835118     steps=  106 RMS= 0.71092E-02 Markov E=    -120.228032100433     t=      758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12398 E=    -120.043401244433     steps=  115 RMS= 0.58884E-02 Markov E=    -120.228032100433     t=      758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12399 E=    -118.982247000530     steps=  117 RMS= 0.78119E-02 Markov E=    -120.228032100433     t=      758.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12400 E=    -120.435061167185     steps=   90 RMS= 0.79644E-02 Markov E=    -120.228032100433     t=      759.0
guidesymopt> initial guidesym value for identity orientation=    -20.43775877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76643342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53167839     iterations=     8 aa    -0.277904E-01   -0.752717        -2.00879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83905493     iterations=    11 aa     -1.17417       -0.103737E-01    -1.27641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56197078     iterations=    12 aa    -0.231266E-01    -1.44235        0.463798E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65321374     iterations=     7 aa    -0.442385       -0.447881        0.542498E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72452469     iterations=     8 aa     -1.02179        0.355819E-01    -1.59529    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87899893     iterations=    14 aa    -0.589103E-01    -2.17934        0.783039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72452469     iterations=    13 aa    -0.956683       -0.167369        -1.21548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72452469     iterations=    13 aa     0.110753        -1.01254         1.57104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72452469     iterations=    14 aa     -1.06722        0.340052        -2.08605    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07647787     iterations=    11 aa     0.660744E-01    -2.30070       -0.822539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76643342     iterations=     8 aa     -1.98021        -1.66762         1.01296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47390094     iterations=    11 aa     0.197643         1.34514       -0.409263E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87899893     iterations=    18 aa     0.283837         1.05452        0.760788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69285760     iterations=    18 aa     0.742406       -0.224616        -1.78078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50423671     iterations=     8 aa      1.46982        0.822207        0.926249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50423671     iterations=    13 aa     0.243982        -2.05332        -1.95784    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07647787     iterations=    11 aa     -1.05435        0.591864E-01     1.35231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83905493     iterations=    18 aa     -1.17203       -0.194334E-01    -1.26279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39780284     iterations=     9 aa    -0.400646       -0.569732       -0.907388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72452469     iterations=    15 aa    -0.376776       -0.841237        0.595972    
guidesymopt> BEST orientation guidesym value     -21.07647787     for aa     -1.054349687        0.5918638955E-01     1.352313743     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4350612     RMS=    0.7964375327E-02
guidesymcheck> mean and sd:         0.4606130451        0.3334345808 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4550113009        0.3465618713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6124389470        2.2483243343       -3.1125413178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12401 E=    -120.433613462910     steps=   61 RMS= 0.75585E-02 Markov E=    -120.435061167185     t=      759.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12402 E=    -119.111744761239     steps=   93 RMS= 0.65079E-02 Markov E=    -120.433613462910     t=      759.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12403 E=    -119.735342167295     steps=  159 RMS= 0.75810E-02 Markov E=    -120.433613462910     t=      759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12404 E=    -120.434844908754     steps=   76 RMS= 0.77304E-02 Markov E=    -120.433613462910     t=      759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12405 E=    -119.950254098247     steps=   73 RMS= 0.62043E-02 Markov E=    -120.434844908754     t=      759.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12406 E=    -118.783405783119     steps=   65 RMS= 0.78569E-02 Markov E=    -120.434844908754     t=      759.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12407 E=    -120.434411515467     steps=   60 RMS= 0.76093E-02 Markov E=    -120.434844908754     t=      759.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12408 E=    -120.434574624310     steps=   49 RMS= 0.77341E-02 Markov E=    -120.434411515467     t=      759.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12409 E=    -119.742751652723     steps=  149 RMS= 0.73260E-02 Markov E=    -120.434574624310     t=      759.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12410 E=    -119.712522582711     steps=  103 RMS= 0.64706E-02 Markov E=    -120.434574624310     t=      759.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12411 E=    -119.154617705702     steps=   83 RMS= 0.54313E-02 Markov E=    -120.434574624310     t=      759.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12412 E=    -120.099884470563     steps=  112 RMS= 0.71997E-02 Markov E=    -120.434574624310     t=      759.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12413 E=    -119.799668739627     steps=  111 RMS= 0.66486E-02 Markov E=    -120.434574624310     t=      759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12414 E=    -119.886518299326     steps=   75 RMS= 0.77782E-02 Markov E=    -120.434574624310     t=      759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12415 E=    -120.043699467460     steps=  124 RMS= 0.71587E-02 Markov E=    -120.434574624310     t=      759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12416 E=    -118.560882571483     steps=   90 RMS= 0.73348E-02 Markov E=    -120.434574624310     t=      759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12417 E=    -120.400978915757     steps=  132 RMS= 0.77183E-02 Markov E=    -120.434574624310     t=      760.0
guidesymopt> initial guidesym value for identity orientation=    -20.36548325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65865231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70726190     iterations=    14 aa      1.23124         1.67474        0.210722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66822080     iterations=    12 aa     0.672465       -0.462089        0.587526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65865231     iterations=     9 aa     -2.30318        0.134803        0.352056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47626100     iterations=    10 aa     0.297699         1.67532       -0.174991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67183236     iterations=    10 aa     0.855127         2.22227        0.561841    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73617223     iterations=    10 aa    -0.722923        -2.63503        -1.23468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39073159     iterations=     9 aa      1.01002        0.313874        0.265606E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71505890     iterations=    16 aa    -0.152157       -0.930227        0.947930    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09661907     iterations=     9 aa    -0.483561        0.861644       -0.510114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67183236     iterations=    15 aa    -0.579430       -0.599459        0.308761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70726190     iterations=    11 aa     0.297122         2.15620        0.799758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67715086     iterations=     9 aa     -2.36744         1.41580       -0.882919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67715086     iterations=    11 aa     0.412002        0.531377        0.507538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70726190     iterations=    13 aa      1.51414        -2.48549        -1.68362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40651764     iterations=    16 aa     0.474300       -0.141413        0.665156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41342282     iterations=    17 aa     0.210109        -1.61756        -1.62580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39081833     iterations=    10 aa     -1.62872        0.171017        -1.38486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75645808     iterations=    19 aa     -1.21267        -1.71251        0.104342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35664726     iterations=    17 aa    -0.626765E-01    0.919683        0.627211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26768208     iterations=    15 aa     -1.69919       -0.389139       -0.131938    
guidesymopt> BEST orientation guidesym value     -21.09661907     for aa    -0.4835607444        0.8616438494       -0.5101135143     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4009789     RMS=    0.7718257383E-02
guidesymcheck> mean and sd:         0.4543666903        0.3338051322 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440080456        0.3351911238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5370564911        2.1790189023       -3.1827146315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12418 E=    -120.440338546942     steps=  111 RMS= 0.63067E-02 Markov E=    -120.400978915757     t=      760.1
guidesymopt> initial guidesym value for identity orientation=    -20.22480745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50346953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34010012     iterations=    13 aa      1.68113         1.32813        0.332913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39428108     iterations=     9 aa     -1.31354         1.45871        0.203087E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48014363     iterations=    10 aa    -0.558974       -0.198067         1.58885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42679563     iterations=     9 aa      1.84292         2.57996        0.256564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26648118     iterations=     7 aa     0.507019        0.590778        -2.17969    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57633643     iterations=    14 aa     -1.98367       -0.893924       -0.479674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40590146     iterations=    13 aa    -0.194261        -1.34265        -1.76137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50346953     iterations=    12 aa     0.628426       -0.575910       -0.658164    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72437679     iterations=    11 aa     -1.79793        -2.06655        -1.74733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63604786     iterations=    12 aa      1.57403         1.31346       -0.356338E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63604786     iterations=    11 aa    -0.529083         2.27024         1.24596    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72437679     iterations=    11 aa    -0.145721         1.26257        -1.47568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16973964     iterations=     9 aa     0.812837        0.232652         3.01906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16973964     iterations=    14 aa    -0.411706         2.56536       -0.892364E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63604786     iterations=    13 aa     -1.03840       -0.400883       -0.637965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50346953     iterations=     8 aa     -2.32365       -0.576578        0.630740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63827121     iterations=    16 aa     0.592919       -0.558647        0.292705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26648118     iterations=     8 aa     0.847343        0.422159        -2.92219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59735270     iterations=    12 aa    -0.165164       -0.918498         1.40977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24451667     iterations=     8 aa     0.366696         2.21074        -1.84315    
guidesymopt> BEST orientation guidesym value     -20.72437679     for aa     -1.797928758        -2.066553562        -1.747330244     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4403385     RMS=    0.6306667393E-02
guidesymcheck> mean and sd:         0.5303416430        0.4868366796 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.2013286261        2.2013286261       -3.7942270926
       4        2.3874424657        2.3874424657       -3.6992214060
guidesymcheck> suggest replacing atom        4 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12419 E=     -119.2979454524 steps=   97 RMS= 0.71726E-02                               t=      760.2
guidesymcheck> suggest replacing atom       37 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12420 E=     -120.4396501922 steps=   55 RMS= 0.74049E-02                               t=      760.2
guidesymcheck> mean and sd:         0.5401456471        0.4720420342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.2013286261        4.4026572522       -3.2125155784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12421 E=    -120.616457710056     steps=   75 RMS= 0.74111E-02 Markov E=    -120.440338546942     t=      760.2
guidesymopt> initial guidesym value for identity orientation=    -19.80422688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28808198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45019823     iterations=    15 aa     -1.01958         3.10746        -1.45390    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28808198     iterations=     8 aa     0.618397       -0.536527       -0.553754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29645329     iterations=     9 aa    -0.284995       -0.837084         1.10531    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02299175     iterations=    13 aa      2.50045        0.659046        0.567970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25001898     iterations=     9 aa     0.804532         2.40858       -0.948709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28808198     iterations=    20 aa     -2.06953         1.08093       -0.596847E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03873791     iterations=    12 aa     0.943675        0.360772        0.139789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95337046     iterations=    11 aa    -0.248548        0.588114       -0.127357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34634508     iterations=    14 aa      1.29385        0.213186         1.61897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12740976     iterations=     9 aa     0.911200        -2.11657        0.576299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89498163     iterations=    10 aa     0.108008       -0.601767         2.62152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32962118     iterations=    16 aa    -0.530107        -2.27510        -1.44941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32962118     iterations=     8 aa     -1.26370       -0.364158         1.51595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99684691     iterations=    12 aa     -1.93678       -0.976760        -1.90248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29270595     iterations=     8 aa     0.413814E-01    -1.25030         1.60133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29270595     iterations=    21 aa    -0.428638        -1.05872        0.869835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25001898     iterations=     9 aa     -1.70336         1.56868        0.139140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97045907     iterations=     8 aa     0.613812       -0.792575E-01    -2.37505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29270595     iterations=    17 aa      2.18875       -0.487536        -1.09442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34634508     iterations=    11 aa     -1.75688        0.972352        0.330261    
guidesymopt> BEST orientation guidesym value     -20.45019823     for aa     -1.019581169         3.107458897        -1.453900119     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6164577     RMS=    0.7411135879E-02
guidesymcheck> mean and sd:         0.5162541211        0.4197687689 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.3465785923        2.3465785923       -3.4517638503
guidesymcheck> mean and sd:         0.4950191348        0.3592871857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5804796788        1.7541068809       -3.2230750286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12422 E=    -119.677553790476     steps=   84 RMS= 0.70372E-02 Markov E=    -120.616457710056     t=      760.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12423 E=    -120.616412261838     steps=   98 RMS= 0.74475E-02 Markov E=    -120.616457710056     t=      760.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12424 E=    -120.773091328343     steps=   75 RMS= 0.66273E-02 Markov E=    -120.616412261838     t=      760.4
guidesymopt> initial guidesym value for identity orientation=    -19.66765257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37978444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13079737     iterations=    16 aa      2.28580        -1.17062        -1.03288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26758853     iterations=    17 aa     -1.12550       -0.656966         2.37321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85591321     iterations=    15 aa     -1.40965       -0.467450       -0.851124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76124337     iterations=    11 aa     0.196877        -1.03198        0.280185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99050987     iterations=    11 aa    -0.544173       -0.972570         1.14459    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83038411     iterations=     8 aa     -1.41770        0.636901       -0.471058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78175587     iterations=    11 aa     -1.40129        -1.16366        0.331533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73242112     iterations=     6 aa     0.947670        0.898275         1.20363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09190115     iterations=    10 aa      2.05020        0.284755        0.919892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87552454     iterations=    10 aa     0.220042         2.09429        0.405838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80297556     iterations=    11 aa     0.667541        -1.29528        0.869868    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45238278     iterations=     8 aa    -0.810383        0.988414         2.63624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85350713     iterations=     8 aa      1.26611       -0.678383E-01    -2.65713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65488307     iterations=     4 aa    -0.440073        -1.40396         1.87733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62240309     iterations=     8 aa    -0.708202       -0.176830        0.123756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87552454     iterations=     8 aa      2.40055       -0.394945E-01    -1.28507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83251321     iterations=    17 aa     -1.76111       -0.812462         1.16657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99705940     iterations=     8 aa      2.57359         1.80241        0.335969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76124337     iterations=    11 aa     0.674880       -0.882488         1.11688    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99705940     iterations=    12 aa    -0.773391E-01    0.200291       -0.312035    
guidesymopt> BEST orientation guidesym value     -20.45238278     for aa    -0.8103831250        0.9884139986         2.636236358     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7730913     RMS=    0.6627295925E-02
guidesymcheck> mean and sd:         0.4865291304        0.3724562715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6397167595        1.6397167595       -3.2797028120
guidesymcheck> mean and sd:         0.4742073407        0.4100843592 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3253297635        3.9650465230       -3.2797028120
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12425 E=    -119.976663194309     steps=  117 RMS= 0.73216E-02 Markov E=    -120.773091328343     t=      760.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12426 E=    -120.778247430963     steps=   61 RMS= 0.70186E-02 Markov E=    -120.773091328343     t=      760.6
guidesymopt> initial guidesym value for identity orientation=    -19.70678323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38793878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92497223     iterations=     9 aa      1.23815       -0.792205         2.51213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80331717     iterations=    11 aa     0.319355E-01    -2.09723         1.49066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87486075     iterations=     6 aa    -0.871907        0.274265        0.796263E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07905450     iterations=     9 aa     -1.07977       -0.281036       -0.788199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88641315     iterations=     9 aa     0.921820        -1.89519         1.55742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87486075     iterations=    13 aa      1.10655        -2.07277       -0.772687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00730959     iterations=    18 aa     0.459326       -0.682621        -1.07832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83681565     iterations=    13 aa     0.732554        -1.07989        -2.31548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10945843     iterations=    22 aa     0.514928         1.30293        -1.96490    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87853368     iterations=    17 aa    -0.132530        -1.37473         1.02235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09787965     iterations=    17 aa     0.825987         2.16394        0.286592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93875235     iterations=     9 aa      1.31441         1.16581         1.25856    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38793878     iterations=     8 aa    -0.145716         1.03863         1.63714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88641315     iterations=    11 aa     -1.58425       -0.877525       -0.528451    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.49444729     iterations=    28 aa      1.06532       -0.401035        0.691931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10945843     iterations=    10 aa     -1.32469       -0.334511         1.84736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17817416     iterations=     7 aa    -0.762806         2.52012         1.12050    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49444729     iterations=     7 aa     -1.42292         1.44728       -0.584032E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81367732     iterations=    14 aa    -0.467231        -1.56276       -0.546929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93875235     iterations=     8 aa     -1.22187        -1.20946         1.36800    
guidesymopt> BEST orientation guidesym value     -20.49444729     for aa     -1.422920202         1.447283649       -0.5840315166E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7782474     RMS=    0.7018557608E-02
guidesymcheck> mean and sd:         0.5392426398        0.5070080986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.6631756875        2.6631756875       -2.9229276251
guidesymcheck> mean and sd:         0.5204130571        0.4516865628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9595427000        4.6227183875       -2.9229276251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12427 E=    -119.641745349224     steps=  113 RMS= 0.57134E-02 Markov E=    -120.778247430963     t=      760.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12428 E=    -120.777479836556     steps=   65 RMS= 0.68892E-02 Markov E=    -120.778247430963     t=      760.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12429 E=    -119.320933147286     steps=  218 RMS= 0.66481E-02 Markov E=    -120.777479836556     t=      760.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12430 E=    -119.764907532435     steps=  127 RMS= 0.79168E-02 Markov E=    -120.777479836556     t=      760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12431 E=    -120.481047062486     steps=   67 RMS= 0.72166E-02 Markov E=    -120.777479836556     t=      760.9
guidesymopt> initial guidesym value for identity orientation=    -20.01648045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11041283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82117989     iterations=    15 aa    -0.818817        -1.30272        0.268257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09633921     iterations=     8 aa     0.777668       -0.663997         1.58121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04963722     iterations=    12 aa     0.621906       -0.132116        0.487988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04963722     iterations=    15 aa     -1.35954         2.18227       -0.438666    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73138221     iterations=    15 aa     0.912327        -1.52526        -3.02836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16554054     iterations=    17 aa    -0.640151         1.71705        -1.63179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11041283     iterations=    16 aa    -0.932799         2.83287       -0.330950E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18417593     iterations=    13 aa      1.70182        0.998316        -1.77480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58792642     iterations=    12 aa     0.150195       -0.874955         1.66556    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73138221     iterations=    20 aa    -0.628979E-01     1.17193         1.56638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07327430     iterations=     9 aa     0.451522         2.13835         1.52118    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87526076     iterations=    13 aa     0.734545E-01    -1.13617        -1.35218    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87526076     iterations=     8 aa    -0.201725        -1.19724        -1.75821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11041283     iterations=    13 aa     -2.98036        0.589586        0.194175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03450951     iterations=     9 aa     0.734083        -2.89840       -0.407379E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89381753     iterations=     8 aa      2.27143         1.75223       -0.590679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61143134     iterations=    16 aa     -1.11629       -0.482598         2.27277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11041283     iterations=    12 aa    -0.171512       -0.139634        -2.68048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23713030     iterations=    11 aa      2.48061       -0.767480        0.552238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73138221     iterations=    16 aa     0.392205        0.999640        0.804742    
guidesymopt> BEST orientation guidesym value     -20.87526076     for aa     0.7345450384E-01    -1.136169270        -1.352183671     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4810471     RMS=    0.7216613404E-02
guidesymcheck> mean and sd:         0.4323236696        0.3174872801 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4649585258        0.3827699371 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12432 E=    -120.487124419863     steps=   82 RMS= 0.49748E-02 Markov E=    -120.481047062486     t=      761.0
guidesymopt> initial guidesym value for identity orientation=    -20.00594793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15131430    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22787822     iterations=    11 aa      2.37799       -0.342905         1.10596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42917241     iterations=    16 aa     0.976121E-01    -2.41626        0.708376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99158898     iterations=     8 aa    -0.125544        -2.56117        -1.32030    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89828875     iterations=    20 aa     -2.26036       -0.837977         1.24847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04473475     iterations=     7 aa     -2.33502        0.933780        0.831119E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63571320     iterations=    19 aa    -0.429613       -0.656414        0.255302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72889044     iterations=    14 aa    -0.146501        -2.23185        0.881634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72889044     iterations=    19 aa     -1.70871        -1.22927       -0.147091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00200337     iterations=     9 aa     0.349648        0.213090        -2.52880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66088000     iterations=    14 aa     -1.01534        -2.30027        -1.13380    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89828875     iterations=    16 aa    -0.900916         1.93146       -0.428603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04473475     iterations=     8 aa     -1.94574        -2.06703        0.888914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72889044     iterations=    13 aa     0.877933        0.566561       -0.313919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72889044     iterations=    12 aa     -2.10017       -0.509576       -0.601880    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89828875     iterations=    16 aa    -0.441310         2.13783       -0.697169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04743794     iterations=    13 aa    -0.759945        -1.21574         1.39269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16697215     iterations=     7 aa    -0.980180         1.31560        0.724372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78542242     iterations=     8 aa     -1.31065       -0.804131       -0.492120    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34566702     iterations=     9 aa     -2.25857        -1.33745       -0.922666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72889044     iterations=    16 aa      1.17950       -0.534997        -2.08422    
guidesymopt> BEST orientation guidesym value     -20.89828875     for aa    -0.4413103132         2.137827198       -0.6971691290     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4871244     RMS=    0.4974807574E-02
guidesymcheck> mean and sd:         0.4442687564        0.3655308591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4243135387        0.3242266682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12433 E=    -120.333645928542     steps=  102 RMS= 0.70055E-02 Markov E=    -120.487124419863     t=      761.1
guidesymopt> initial guidesym value for identity orientation=    -20.19268754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38743380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28272284     iterations=    10 aa      1.40775         1.02842         1.18293    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04722945     iterations=    11 aa    -0.710703        -1.17410        -2.34576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80274108     iterations=     5 aa      1.98528        -1.06132        0.414575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22175204     iterations=    17 aa      1.10253        -2.30678       -0.761059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80274108     iterations=    16 aa      1.77762        -1.34632        0.244325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37476107     iterations=    15 aa     -2.13388       -0.446698        -2.21827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80918372     iterations=     8 aa    -0.930157        0.629387        -2.69975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80918372     iterations=    17 aa      2.53683       -0.164037       -0.837283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80918372     iterations=    13 aa      2.30998        0.731446       -0.524503    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04722945     iterations=     8 aa      1.18336        0.257778         1.79870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80918372     iterations=    11 aa    -0.857272       -0.820407E-01    -1.44032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18030124     iterations=     9 aa    -0.350483        0.547824E-01     2.06508    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04722945     iterations=    15 aa     -1.17706        -1.06962        -2.79878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28272284     iterations=    11 aa    -0.677126        -1.88934         2.03749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20184717     iterations=     8 aa     0.829226         2.95870       -0.466327E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01324283     iterations=    12 aa    -0.254563        -1.55741        0.865155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80918372     iterations=    11 aa      2.33622        0.668068       -0.549825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18030124     iterations=    14 aa     -1.31622        -2.61530       -0.323428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22881128     iterations=    19 aa     0.273360         2.23470         1.66292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28272284     iterations=    18 aa     0.995957        -1.45092        -1.24485    
guidesymopt> BEST orientation guidesym value     -21.04722945     for aa      1.183361946        0.2577777040         1.798701520     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3336459     RMS=    0.7005478314E-02
guidesymcheck> mean and sd:         0.4245918098        0.3353734284 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4356300718        0.3616972661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.5656494091        2.5974243677       -3.1696552641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12434 E=    -119.107818079975     steps=  150 RMS= 0.67499E-02 Markov E=    -120.333645928542     t=      761.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12435 E=    -119.718909479101     steps=   76 RMS= 0.74209E-02 Markov E=    -120.333645928542     t=      761.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12436 E=    -119.343674294170     steps=  142 RMS= 0.73111E-02 Markov E=    -120.333645928542     t=      761.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12437 E=    -119.974947911427     steps=   77 RMS= 0.53302E-02 Markov E=    -120.333645928542     t=      761.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12438 E=    -120.479230721638     steps=   89 RMS= 0.72731E-02 Markov E=    -120.333645928542     t=      761.5
guidesymopt> initial guidesym value for identity orientation=    -20.14756606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56066165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19883889     iterations=     9 aa     0.625811       -0.812368       -0.240325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20595395     iterations=    10 aa    -0.815206        -1.12602        -1.23060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75786268     iterations=    23 aa    -0.778736         1.67090        -3.50960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75786268     iterations=     7 aa     0.991405         2.04446        0.239187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75786268     iterations=    12 aa     -1.03088        0.113463        -1.85645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10162358     iterations=    22 aa     -2.35712        -1.59403       -0.371164    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19883889     iterations=    18 aa      1.15357        0.132441         1.61681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26815255     iterations=    13 aa      1.56216         1.29811        0.781403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72228180     iterations=    13 aa     -1.16873       -0.495341E-01     2.95581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72228180     iterations=    10 aa     0.314916        0.710717       -0.835772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00370228     iterations=    18 aa     0.702142        0.708128        0.131232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82471438     iterations=    12 aa     0.196220        -2.33197       -0.657796    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19883889     iterations=    13 aa     -1.77149         1.17834        0.231967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82471438     iterations=    13 aa      2.42868        0.907241         1.15911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00370228     iterations=    11 aa    -0.902228         1.14716         2.67933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24255597     iterations=     8 aa     -1.40541       -0.410414        0.312202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72228180     iterations=     7 aa    -0.580681E-01    0.751671        0.104333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20595395     iterations=     8 aa     0.116785        -1.28034       -0.123752E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75786268     iterations=    14 aa    -0.929179       -0.195617        -1.27732    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19883889     iterations=    10 aa     0.879227       -0.539033        0.423517    
guidesymopt> BEST orientation guidesym value     -21.19883889     for aa     0.8792268362       -0.5390328803        0.4235170367     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4792307     RMS=    0.7273077361E-02
guidesymcheck> mean and sd:         0.3910352523        0.2967557908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.3117340971        1.3117340971       -3.0172933167
guidesymcheck> mean and sd:         0.3979899750        0.3194337722 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12439 E=    -120.182703856421     steps=   70 RMS= 0.73559E-02 Markov E=    -120.479230721638     t=      761.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12440 E=    -119.902476294004     steps=   63 RMS= 0.56134E-02 Markov E=    -120.479230721638     t=      761.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12441 E=    -119.873921384755     steps=   60 RMS= 0.70830E-02 Markov E=    -120.479230721638     t=      761.6
guidesymopt> initial guidesym value for identity orientation=    -20.14864412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97055451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89024850     iterations=    11 aa     -1.03375       -0.949792E-01     1.77242    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36093170     iterations=    10 aa     -1.96965        0.882916        0.435827    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36093170     iterations=    12 aa    -0.529396         2.12762       -0.620125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45877398     iterations=    16 aa      3.23299        0.241722E-02   -0.239276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11392525     iterations=     9 aa     0.382008        0.169682        -2.04606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36043830     iterations=     9 aa     0.674814E-02     1.26535        -2.07498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97055451     iterations=    14 aa    -0.800320         1.14845         2.57615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89024850     iterations=    12 aa    -0.201516        0.906220       -0.900503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73245824     iterations=    18 aa    -0.832794       -0.529237       -0.580871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65594570     iterations=    12 aa     0.499034        0.637820        -1.23700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14921172     iterations=     9 aa      1.57146        0.936895        -2.42468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21943000     iterations=    10 aa     0.650138E-01   -0.735723        -1.75030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97055451     iterations=    11 aa     0.841340        0.528936       -0.305424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34192241     iterations=    21 aa    -0.958408         1.29481        0.748494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89024850     iterations=     9 aa      2.38268       -0.178319        0.816826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18760429     iterations=     7 aa     -1.13859       -0.976157        -1.90964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89024850     iterations=    11 aa     0.931227E-01    0.986010        -1.47672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97055451     iterations=    18 aa     -2.30381        0.581365        -1.06104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30604218     iterations=    14 aa      1.13860       -0.281382E-01    0.435451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89024850     iterations=    13 aa    -0.591368        0.671223        0.363019E-01
guidesymopt> BEST orientation guidesym value     -21.36093170     for aa    -0.5293963221         2.127616851       -0.6201253364     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8739214     RMS=    0.7082978652E-02
guidesymcheck> mean and sd:         0.4013427956        0.3448656172 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3789804886        0.3012911370 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12442 E=    -120.479714120824     steps=   99 RMS= 0.41621E-02 Markov E=    -119.873921384755     t=      761.7
guidesymopt> initial guidesym value for identity orientation=    -20.11539299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95084795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41218736     iterations=    14 aa      2.21117         2.15314       -0.237952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21518383     iterations=    12 aa      1.72933       -0.163661        -2.35796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03125954     iterations=    10 aa     0.691574        -2.03926        0.310609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84373900     iterations=     8 aa      1.37370        -1.79502       -0.693149E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84373900     iterations=     8 aa     0.115824        0.980309        -1.55110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69500564     iterations=    13 aa     -2.76379         1.22564         1.49860    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20682804     iterations=    12 aa    -0.715335         2.04458       -0.525779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32387410     iterations=    16 aa    -0.359541         1.55934        0.334442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84373900     iterations=    11 aa      2.36212       -0.287075        0.750533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34146583     iterations=    12 aa      1.44205       -0.985047         1.22324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84373900     iterations=    12 aa    -0.469832        0.750829       -0.297173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16739046     iterations=    13 aa     0.916329         1.27152       -0.600486    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.20682804     iterations=    12 aa     -2.17887        0.364641        0.719768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12949326     iterations=    10 aa     -1.31084        0.506247         1.23232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18784413     iterations=    12 aa     -2.23419        -1.73810        0.856411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84206545     iterations=    13 aa      1.08032       -0.224380        -2.02178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30867402     iterations=     8 aa     -1.31196       -0.178299         2.45546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18784413     iterations=     8 aa     -2.36555        0.916211        0.184715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95084795     iterations=    16 aa     0.377235        -2.35567         1.09896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17689395     iterations=    17 aa     0.549854        -3.02370        0.414184    
guidesymopt> BEST orientation guidesym value     -21.20682804     for aa    -0.7153349472         2.044582743       -0.5257785067     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4797141     RMS=    0.4162069069E-02
guidesymcheck> mean and sd:         0.3976248868        0.3174843036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3872249730        0.2947451684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.3064216003        1.8946378043       -3.0146574384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12443 E=    -120.179409239204     steps=   91 RMS= 0.57227E-02 Markov E=    -120.479714120824     t=      761.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12444 E=    -120.424577424075     steps=   59 RMS= 0.54167E-02 Markov E=    -120.479714120824     t=      761.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.98536829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79087874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34536929     iterations=    15 aa     0.278726E-01   -0.187851       -0.718572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75669253     iterations=     9 aa      1.85640        -1.31590        0.246032    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14461265     iterations=    16 aa      1.60274         2.07716        -1.46970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64935326     iterations=    18 aa    -0.446128       -0.854430        0.358162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56010443     iterations=    15 aa     0.354108        0.680161       -0.718520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25064153     iterations=    19 aa     -1.92826        0.564144         1.86487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25064153     iterations=    11 aa    -0.662782E-01     1.60158        0.560620E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16259037     iterations=    10 aa      1.40486        0.246542        0.412980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79087874     iterations=    15 aa     0.978026        0.291557       -0.804370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79087874     iterations=     9 aa     -1.96408       -0.923693       -0.334824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17255742     iterations=     9 aa      1.65944       -0.342199       -0.439694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26320705     iterations=    13 aa      1.62481        0.247465         1.85340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75669253     iterations=    19 aa     0.425605        -2.28865       -0.560075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16259037     iterations=    12 aa    -0.700652         1.92848        -1.59669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64935326     iterations=    22 aa      2.34575        -1.19770        -1.34002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34536929     iterations=     9 aa     -2.73179         1.21190        0.167562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34536929     iterations=    15 aa     0.247916        0.811546E-01     2.74833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75669253     iterations=     5 aa    -0.318321        0.837641       -0.669838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16540391     iterations=     9 aa      2.36679       -0.452038         1.09323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78726831     iterations=     9 aa     0.966417        0.181548        -1.35921    
guidesymopt> BEST orientation guidesym value     -21.14461265     for aa      1.602742788         2.077158906        -1.469701364     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4245774     RMS=    0.5416685118E-02
guidesymcheck> mean and sd:         0.3956336771        0.3273161878 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3935688898        0.3135083573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.3526909796        1.8346561688       -3.1619733542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12445 E=    -120.582181976883     steps=  119 RMS= 0.77086E-02 Markov E=    -120.424577424075     t=      762.0
guidesymopt> initial guidesym value for identity orientation=    -20.17074525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00951097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55071929     iterations=    14 aa      2.10427        -1.38436        0.285484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98096857     iterations=    13 aa     0.796273        -1.04202        0.598275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33173180     iterations=     6 aa     -1.15432         1.21023         1.13916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54804861     iterations=    11 aa    -0.125841         2.49559        0.681044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57857664     iterations=    26 aa     -1.09104        0.234506E-01    -1.71015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55071929     iterations=    21 aa      1.91371        -1.61712        0.187698    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08472390     iterations=    18 aa      1.11254       -0.265436        -1.70781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08016580     iterations=     9 aa     -1.51643         1.67470        -1.16180    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08472390     iterations=    13 aa     -2.20064         1.17147        -1.25777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50950644     iterations=    11 aa     0.191488        0.754982       -0.540139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33173180     iterations=     7 aa    -0.934841        -1.38965       -0.957279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57857664     iterations=    16 aa      2.43538       -0.555266        -1.16421    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08472390     iterations=    10 aa      1.10969       -0.227262        -1.65089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02917888     iterations=     8 aa     0.749348         1.31788        -1.65048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27489403     iterations=    15 aa     0.743077         1.87254        -1.36420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78138097     iterations=    18 aa     -1.12347        -1.93923        0.120569    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08472390     iterations=    15 aa     0.286026E-01    -2.32740        0.967819    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65397777     iterations=    13 aa    -0.234251E-01    -2.11870        0.733525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93949019     iterations=    14 aa     0.255642       -0.686461        -1.95640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54804861     iterations=    16 aa      2.41054        0.538648       -0.600735    
guidesymopt> BEST orientation guidesym value     -21.08472390     for aa      1.112539644       -0.2654364113        -1.707809464     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5821820     RMS=    0.7708638076E-02
guidesymcheck> mean and sd:         0.4330131211        0.3642220912 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7300895259        1.7300895259       -3.0081133043
guidesymcheck> mean and sd:         0.4211745734        0.3184183089 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4183508719        1.4703502102       -2.3824311917
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12446 E=    -119.573581464859     steps=   99 RMS= 0.77115E-02 Markov E=    -120.582181976883     t=      762.1
guidesymopt> initial guidesym value for identity orientation=    -20.17404855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24310907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95708182     iterations=     8 aa     0.495613         2.19429        0.556315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41642923     iterations=     8 aa    -0.939566        -2.19300       -0.458580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27202440     iterations=    11 aa     0.516817         1.99022        -2.40988    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95708182     iterations=    14 aa      1.33549         1.74006        0.785054E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23241940     iterations=     7 aa     -2.11727       -0.182448       -0.622708E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34901480     iterations=    13 aa      1.40954       -0.380037        -1.23841    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09478744     iterations=    12 aa     -1.83933         1.97146        -1.48016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41642923     iterations=    12 aa      2.90505        0.308202         1.23968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34901480     iterations=    11 aa      1.04491        0.862735        0.355227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34901480     iterations=    15 aa     -1.82078       -0.173971       -0.546870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72605586     iterations=    13 aa     0.446954        0.734280        -2.31362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26399381     iterations=    10 aa     -2.94121        0.725034        0.183712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09892633     iterations=    12 aa     0.572951       -0.679720        0.830379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95708182     iterations=    12 aa     0.793945        -1.02957         2.48524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41351071     iterations=    14 aa      1.17611        -1.83026       -0.348698    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09478744     iterations=    20 aa     0.248416         1.04706         1.19191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88697486     iterations=    10 aa     0.321869       -0.993568        -1.03841    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09478744     iterations=     9 aa      1.05451       -0.872177        -2.43875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41351071     iterations=    17 aa     -2.46111        -1.72644        -1.56152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41642923     iterations=    15 aa      2.54038       -0.787552         1.05496    
guidesymopt> BEST orientation guidesym value     -21.09478744     for aa     0.2484157826         1.047060592         1.191909208     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5735815     RMS=    0.7711541935E-02
guidesymcheck> mean and sd:         0.4220253908        0.3871270676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6844959722        1.6844959722       -3.4982376693
guidesymcheck> mean and sd:         0.4068979841        0.3590781403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.4998348458        3.1843308179       -3.4982376693
      33        1.6185114427        1.6408772676       -3.0801714384
guidesymcheck> suggest replacing atom       33 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12447 E=     -118.7267435585 steps=   75 RMS= 0.60088E-02                               t=      762.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12448 E=     -118.1544382454 steps=   62 RMS= 0.75218E-02                               t=      762.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12449 E=    -118.591997629463     steps=  108 RMS= 0.79735E-02 Markov E=    -119.573581464859     t=      762.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12450 E=    -119.590688118798     steps=  121 RMS= 0.75596E-02 Markov E=    -119.573581464859     t=      762.3
guidesymopt> initial guidesym value for identity orientation=    -20.26882847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33457235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33457235     iterations=     9 aa    -0.552620E-02   -0.109246        -2.83081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19373948     iterations=    15 aa      1.83539         1.64248         1.34548    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67881032     iterations=     9 aa     -1.05987       -0.726093E-01    -1.49312    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33457235     iterations=     8 aa    -0.842332         2.98814       -0.105155    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72044376     iterations=     7 aa     -2.21584        0.940476        -1.11266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67881032     iterations=    18 aa      1.37942         1.69556        0.464868E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56581432     iterations=    14 aa    -0.840578        0.212897         1.26121    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56581432     iterations=    11 aa      2.44100         1.34366         1.17559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09833420     iterations=    10 aa      1.32193        0.558106         1.15629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56581432     iterations=    13 aa    -0.951781       -0.972905E-01     1.90996    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08393560     iterations=     9 aa      1.30809        -1.87895        0.543477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92417430     iterations=    10 aa    -0.245646       -0.974605       -0.996828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49581821     iterations=    14 aa     -1.06316         1.06817         2.18598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14878417     iterations=    11 aa    -0.691901        -1.42078       -0.906592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56581432     iterations=    20 aa     0.325077        -2.37043       -0.504539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33457235     iterations=     6 aa     0.663327E-01   -0.407931E-01   -0.692399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50298652     iterations=    24 aa    -0.498585        0.331423        0.283492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88490094     iterations=    12 aa     -2.09427        0.477088         1.30049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90368950     iterations=     7 aa      1.58310        -2.13205        -1.12513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21299455     iterations=    10 aa      1.45059       -0.921642         1.69117    
guidesymopt> BEST orientation guidesym value     -20.72044376     for aa     -2.215843594        0.9404762033        -1.112656425     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5906881     RMS=    0.7559645202E-02
guidesymcheck> mean and sd:         0.4412698120        0.4153488372 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.9342256066        1.9342256066       -3.5234397835
      33        2.3965278327        2.3965278327       -2.9325630399
guidesymcheck> suggest replacing atom       33 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12451 E=     -119.0191720810 steps=   54 RMS= 0.60259E-02                               t=      762.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12452 E=     -119.8161506854 steps=   78 RMS= 0.77940E-02                               t=      762.4
guidesymcheck> mean and sd:         0.4520188036        0.4044399536 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6745431530        2.8013573759       -3.0881744833
      61        1.7580851056        2.1263510586       -3.5734656326
guidesymcheck> suggest replacing atom       61 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12453 E=     -119.1192302187 steps=   72 RMS= 0.71448E-02                               t=      762.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12454 E=     -119.3052053992 steps=   67 RMS= 0.75121E-02                               t=      762.5
guidesymcheck> new minimum improves the energy from     -119.5906881     to     -119.8161507    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12455 E=    -118.644731798350     steps=   85 RMS= 0.66406E-02 Markov E=    -119.816150685360     t=      762.6
guidesymopt> initial guidesym value for identity orientation=    -20.28709234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31833930    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55992385     iterations=    10 aa     0.575032        -1.07474         2.11194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95328963     iterations=     8 aa     -2.27517       -0.883342        -1.45133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31102529     iterations=    23 aa    -0.329449        0.740377       -0.348508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49001636     iterations=     9 aa    -0.168208        -1.20400        -1.80558    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75950273     iterations=     9 aa    -0.433713E-02     1.10304         1.75937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31102529     iterations=    25 aa     -1.67980        -2.11007        -1.10003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55992385     iterations=     8 aa     0.494868        -1.08249         2.00371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49001636     iterations=    18 aa     0.195008        -1.09860        -1.25225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91283440     iterations=    10 aa     -1.76371        0.494525       -0.932151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49001636     iterations=    14 aa     0.360846        -1.01902       -0.957423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11303690     iterations=     8 aa    -0.911835        0.478939         1.86979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14224981     iterations=    10 aa    -0.687922        0.787422       -0.149239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95328963     iterations=    13 aa     0.540807E-01     1.11218       -0.231833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98160222     iterations=     7 aa     -1.39318         2.66902        0.473655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87436286     iterations=     7 aa    -0.112754E-01     2.39057         1.54613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49001636     iterations=     7 aa     -1.76353        -2.08370         1.55414    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75950273     iterations=    13 aa     -2.17195       -0.485651       -0.437281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31102529     iterations=    13 aa     0.310372        0.878784        -1.76869    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75950273     iterations=    10 aa     -2.19273       -0.415140       -0.473136    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75950273     iterations=    15 aa      1.00698       -0.628482        -2.12314    
guidesymopt> BEST orientation guidesym value     -20.75950273     for aa     -2.192732709       -0.4151402477       -0.4731361552     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8161507     RMS=    0.6640583561E-02
guidesymcheck> mean and sd:         0.4079852311        0.3293880153 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6560315957        1.6560315957       -3.6825431854
guidesymcheck> mean and sd:         0.4690676722        0.4108485986 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12456 E=    -119.777933687561     steps=  110 RMS= 0.71213E-02 Markov E=    -119.816150685360     t=      762.6
guidesymopt> initial guidesym value for identity orientation=    -20.24807505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42446165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50015729     iterations=    11 aa     0.515014       -0.959950       -0.635462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13741111     iterations=     7 aa    -0.932284        -1.65035       -0.137238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87163723     iterations=     7 aa     0.124998        -2.02857       -0.453045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38083988     iterations=     8 aa    -0.236242        0.801424       -0.827714    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38083988     iterations=    12 aa      2.48184       -0.367820E-01    0.785819    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04597537     iterations=    11 aa    -0.542588         1.61565        0.432968    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50015729     iterations=    10 aa      1.18795        0.682637         2.19518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04597537     iterations=     8 aa     0.954779         1.48938       -0.896808    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56721908     iterations=    10 aa    -0.451200       -0.858083        0.364665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38083988     iterations=    11 aa     0.655093        -2.28213       -0.439032    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56721908     iterations=    23 aa    -0.813543       -0.541619       -0.554813    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81515760     iterations=    17 aa     0.951821        0.196646       -0.777473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24918989     iterations=     7 aa    -0.550361E-02   -0.434748E-02     1.17209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50015729     iterations=    10 aa     0.971518E-01    -1.16574        -1.36423    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81515760     iterations=    10 aa     -1.72613        -1.35882        0.469892E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49594979     iterations=    11 aa     -2.14901        -1.40963         1.55012    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81515760     iterations=    11 aa      1.18106        -2.39473         1.34610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50015729     iterations=    10 aa      1.77869         2.02898        -1.59681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99439173     iterations=    14 aa     0.195650E-01     1.91513         2.09439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09555756     iterations=    18 aa     -1.61574        -1.77305       -0.819644    
guidesymopt> BEST orientation guidesym value     -20.81515760     for aa      1.181062981        -2.394726282         1.346101306     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7779337     RMS=    0.7121326478E-02
guidesymcheck> mean and sd:         0.3995413027        0.3228523853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5859667931        1.5859667931       -3.5116768929
guidesymcheck> mean and sd:         0.4371196130        0.3833542439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12457 E=    -119.207477819669     steps=   98 RMS= 0.74510E-02 Markov E=    -119.777933687561     t=      762.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12458 E=    -119.762391125162     steps=   89 RMS= 0.58936E-02 Markov E=    -119.777933687561     t=      762.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12459 E=    -119.003825360978     steps=   82 RMS= 0.74568E-02 Markov E=    -119.777933687561     t=      762.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12460 E=    -119.505209330967     steps=  104 RMS= 0.73112E-02 Markov E=    -119.777933687561     t=      762.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12461 E=    -119.519243483782     steps=   92 RMS= 0.65746E-02 Markov E=    -119.777933687561     t=      763.0
guidesymopt> initial guidesym value for identity orientation=    -20.18699456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29315578    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61640735     iterations=    11 aa     0.628918       -0.804053       -0.270001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40326031     iterations=    15 aa     -1.16371        -2.38356        -1.08200    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97683439     iterations=     8 aa     -2.29309        0.487549E-01   -0.723224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09271175     iterations=    14 aa    -0.734942        0.348396E-01     1.86881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09677667     iterations=    15 aa     0.184178E-01    -1.39757       -0.569019E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04356421     iterations=    21 aa     0.202707       -0.323227         2.31332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40326031     iterations=    12 aa    -0.962449       -0.381196         2.20563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24807938     iterations=     8 aa     0.669971       -0.528865       -0.333909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24807938     iterations=     7 aa     0.649788       -0.556805       -0.409442    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97683439     iterations=    12 aa     -1.72407        -1.35647        0.292142E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62400686     iterations=    15 aa     -1.17948        0.332632        -2.02376    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97683439     iterations=    16 aa      1.22123        -2.37311         1.35052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05128629     iterations=     5 aa     0.362913         2.38859         1.90215    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97683439     iterations=    15 aa     0.426982        0.885578        0.886407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00005542     iterations=     7 aa      1.18497         1.71783         1.82181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05682950     iterations=    14 aa    -0.580811        -1.82582         1.58476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07590363     iterations=     9 aa     0.871681        -1.80438        0.509127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07590363     iterations=    15 aa      2.65393        0.311955         1.77328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40326031     iterations=    18 aa      2.49511        0.509825        0.937211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24679200     iterations=     7 aa    -0.375269E-01    0.310117E-01    0.634851    
guidesymopt> BEST orientation guidesym value     -20.97683439     for aa     -1.724071699        -1.356469278        0.2921423786E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5192435     RMS=    0.6574639119E-02
guidesymcheck> mean and sd:         0.3752224056        0.3192977413 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4791129551        1.4791129551       -3.5626427328
guidesymcheck> mean and sd:         0.4145085619        0.3916061223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6634659999        2.7420069132       -3.4035715053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12462 E=    -119.127950279747     steps=  125 RMS= 0.73634E-02 Markov E=    -119.519243483782     t=      763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12463 E=    -119.518974797795     steps=   68 RMS= 0.72916E-02 Markov E=    -119.519243483782     t=      763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12464 E=    -118.120669454439     steps=  105 RMS= 0.78944E-02 Markov E=    -119.518974797795     t=      763.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12465 E=    -119.040560498607     steps=   73 RMS= 0.72767E-02 Markov E=    -119.518974797795     t=      763.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12466 E=    -119.589561731467     steps=  145 RMS= 0.68681E-02 Markov E=    -119.518974797795     t=      763.3
guidesymopt> initial guidesym value for identity orientation=    -20.42716862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48915202    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68850636     iterations=    24 aa    -0.771486        0.439069        0.521849    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25867688     iterations=     8 aa     0.356887        0.223555       -0.134508    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96945339     iterations=     7 aa     0.956309       -0.898266        -2.45386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20834628     iterations=     9 aa      1.59358         1.32303         1.66665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08884470     iterations=     7 aa     0.697324         1.74315        -1.66010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78708339     iterations=    15 aa    -0.289557E-01    -1.08386         1.26403    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96945339     iterations=     9 aa     0.419684        0.916482        0.969058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04020564     iterations=     8 aa     0.674029         1.58615        0.312356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19492529     iterations=    12 aa     -1.29324        -2.18600         1.03769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68850636     iterations=    13 aa      2.24056       -0.624435        0.546395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68850636     iterations=    13 aa     0.473331        -2.28867       -0.591476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82441459     iterations=    10 aa     -1.65379         1.28634        0.108272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13675083     iterations=     9 aa     -1.10692        0.272145         2.24587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34218225     iterations=    11 aa    -0.492125       -0.441939        0.115118E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23856611     iterations=     7 aa    -0.244951       -0.258243        0.745941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44011541     iterations=    14 aa     0.109191        -1.38664        0.206494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82441459     iterations=    13 aa      2.42515         1.64581        -1.65192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68850636     iterations=    23 aa    -0.683164        0.552592        0.217862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22114870     iterations=     9 aa     0.752122        -2.48178        0.659440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19369360     iterations=    17 aa     0.293210       -0.420948       -0.493011    
guidesymopt> BEST orientation guidesym value     -20.96945339     for aa     0.9563089665       -0.8982656807        -2.453855563     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5895617     RMS=    0.6868079048E-02
guidesymcheck> mean and sd:         0.4275221435        0.3969094412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.9069267427        1.9069267427       -3.7079384624
guidesymcheck> mean and sd:         0.4071487994        0.3646659697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7342153078        2.4550814435       -3.3604925039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12467 E=    -119.129143786357     steps=  149 RMS= 0.64480E-02 Markov E=    -119.589561731467     t=      763.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12468 E=    -119.622462313115     steps=  158 RMS= 0.78599E-02 Markov E=    -119.589561731467     t=      763.5
guidesymopt> initial guidesym value for identity orientation=    -20.18774448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28494853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63849999     iterations=     8 aa    -0.258935         1.20271         2.21963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22613617     iterations=    16 aa     -1.84227         2.45230       -0.610387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89924512     iterations=    13 aa     0.795391         1.43642         1.12793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22613617     iterations=     8 aa    -0.154727        0.496154         2.48900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20297785     iterations=    12 aa      1.43804        -1.89753         1.77488    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63849999     iterations=    16 aa     -2.05647       -0.749002       -0.232459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20297785     iterations=    12 aa     -1.67603         1.98950        -1.95110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20340613     iterations=    16 aa     -2.40616        0.432244E-02     2.17327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57608726     iterations=    21 aa     -1.42033         1.48224       -0.915538E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69429628     iterations=    15 aa    -0.997230       -0.213416        -1.16459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55859989     iterations=    18 aa     -2.17617         1.53931         1.32870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20297785     iterations=     8 aa    -0.817051         1.44988         2.12445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28494853     iterations=     8 aa    -0.823784         2.91464        0.174592E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69429628     iterations=    28 aa     -1.10879        0.165260        -1.80997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98382790     iterations=     7 aa     -1.60886        -1.03150         1.22184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39155337     iterations=     5 aa    -0.204061        0.434538        -1.11230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55859989     iterations=     8 aa     0.706995         2.08974        0.120594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60025496     iterations=    17 aa     -1.59311        -2.27495        -1.21661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55859989     iterations=     8 aa      2.51339       -0.312009E-01    -1.16213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00870998     iterations=     9 aa    -0.539691         1.11885        0.823869    
guidesymopt> BEST orientation guidesym value     -20.69429628     for aa     -1.108792985        0.1652596561        -1.809971258     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6224623     RMS=    0.7859937115E-02
guidesymcheck> mean and sd:         0.4546627487        0.3107933187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5915249057        1.5915249057       -3.2478859404
guidesymcheck> mean and sd:         0.4783222196        0.3617287360 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12469 E=    -119.538379360555     steps=   64 RMS= 0.78584E-02 Markov E=    -119.622462313115     t=      763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12470 E=    -119.630171619033     steps=  109 RMS= 0.71275E-02 Markov E=    -119.622462313115     t=      763.6
guidesymopt> initial guidesym value for identity orientation=    -20.13384182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17375895    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66253509     iterations=     9 aa     -1.59895         2.10854         1.31515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57413524     iterations=    10 aa      2.34236        0.699113         1.23730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57413524     iterations=    24 aa     -1.18249       -0.828488         2.58665    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00784674     iterations=     9 aa      1.82767        -1.17642         1.74971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18340099     iterations=     7 aa      1.12888        -2.34997       -0.923518    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66893131     iterations=    15 aa     0.601411       -0.910882       -0.359003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31524282     iterations=     9 aa     -1.27727         1.29466         1.24963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46642790     iterations=     7 aa    -0.709608E-01    -2.40694         1.06122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66253509     iterations=    17 aa    -0.795273E-01     2.32879        0.805704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26199423     iterations=    10 aa      1.22472       -0.824174       -0.918080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40812159     iterations=     9 aa    -0.938237        -1.99574        0.406648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26199423     iterations=     7 aa    -0.200505E-01    -2.01441        -2.36327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34972420     iterations=     9 aa    -0.462119       -0.355466         2.41208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57413524     iterations=    11 aa    -0.730951        0.704254        0.164824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46642790     iterations=    10 aa     0.179358        -2.45403         1.15041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34972420     iterations=     7 aa    -0.257854        0.381265       -0.785996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66253509     iterations=    20 aa    -0.880000       -0.401536       -0.790402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37831305     iterations=     9 aa     0.649450        0.755032       -0.657618    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66893131     iterations=    20 aa      1.87299         1.91520        -1.61451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57413524     iterations=    29 aa      1.97238       -0.904050        0.499267    
guidesymopt> BEST orientation guidesym value     -20.66893131     for aa     0.6014107759       -0.9108822418       -0.3590033080     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6301716     RMS=    0.7127467911E-02
guidesymcheck> mean and sd:         0.4368221260        0.2862079462 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4245776057        0.2625321641 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12471 E=    -119.710822406078     steps=  128 RMS= 0.57278E-02 Markov E=    -119.630171619033     t=      763.7
guidesymopt> initial guidesym value for identity orientation=    -19.83133421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43348006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87436321     iterations=    12 aa    -0.105544        0.857887        -2.50477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94267015     iterations=    13 aa     -1.09475         2.38911        0.524119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36118640     iterations=    12 aa     -2.21520        0.645335        -1.27610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20867940     iterations=    14 aa      1.63011         1.43090        -1.44070    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45935158     iterations=    15 aa    -0.480592         2.12612       -0.787581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88834276     iterations=    16 aa     0.474792        0.282511       -0.347300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84990013     iterations=    10 aa     -1.48923        0.406645       -0.203482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94231158     iterations=     8 aa      1.71598        -2.72135        0.179391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11668532     iterations=     9 aa      1.90905         1.12680       -0.360570    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45935158     iterations=    12 aa     0.563203       -0.924587       -0.606784    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45935158     iterations=    21 aa    -0.166474         2.22586       -0.950279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75022277     iterations=    19 aa      1.05842       -0.957761        -1.04404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43348006     iterations=     9 aa    -0.891981         1.93998       -0.375662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31224395     iterations=    17 aa     0.829402        -2.14205       -0.178758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12724035     iterations=    11 aa      1.15865        -1.17473         1.26628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36118640     iterations=     7 aa    -0.864302E-01     1.24662         1.48790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30753096     iterations=    12 aa      2.33377         1.00375         1.30032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11443861     iterations=    13 aa     0.211319         1.06958        -2.26221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85947880     iterations=    11 aa     0.172313       -0.628277       -0.510769    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17701887     iterations=     8 aa     0.504504        -2.17251        0.158601    
guidesymopt> BEST orientation guidesym value     -20.45935158     for aa    -0.4805924166         2.126118244       -0.7875814460     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7108224     RMS=    0.5727819834E-02
guidesymcheck> mean and sd:         0.4522560536        0.2906146359 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4858819995        0.3584362827 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.5632100381        2.5262106329       -3.2426897506
       9        1.6393803898        2.2187268350       -3.3157136897
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12472 E=     -118.7683292068 steps=   88 RMS= 0.73631E-02                               t=      763.8
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12473 E=     -119.1218065597 steps=   67 RMS= 0.55641E-02                               t=      763.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12474 E=    -119.588260159786     steps=   96 RMS= 0.72421E-02 Markov E=    -119.710822406078     t=      763.9
guidesymopt> initial guidesym value for identity orientation=    -20.28109055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08433907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08433907     iterations=    12 aa     0.584307        0.938027        0.327354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73720506     iterations=    11 aa    -0.787180        0.825511E-01    0.830124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38293751     iterations=     7 aa      2.23992       -0.706230         1.05901    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08433907     iterations=    13 aa    -0.135935        -2.14523        0.824478    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24271532     iterations=    16 aa     -1.49272         1.39469       -0.115558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82375973     iterations=    11 aa    -0.957336       -0.128211        -1.63929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43409933     iterations=    14 aa      2.89980       -0.246918       -0.543910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08433907     iterations=    13 aa     -2.16799       -0.175492       -0.908908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49375134     iterations=    13 aa     -2.73893        0.730259       -0.981405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08433907     iterations=    12 aa      1.16618        0.181049        -1.20674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08433907     iterations=    21 aa     -1.50960         2.56745        -1.74375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38591115     iterations=    11 aa    -0.569925        -1.81215         2.46365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82375973     iterations=     8 aa    -0.625350       -0.591841       -0.477883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43858243     iterations=    10 aa     0.528136         2.99659       -0.227048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50451528     iterations=    10 aa      1.75767        0.821397        -1.77150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82375973     iterations=    23 aa     0.154647         2.33752        0.502482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82375973     iterations=    12 aa      2.12562         1.02392       -0.572169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82375973     iterations=    12 aa      2.52837        -1.08554        -1.23442    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24271532     iterations=    17 aa     -2.17269       -0.438398         1.02906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82335399     iterations=    18 aa     0.930375       -0.477371E-01   -0.976442    
guidesymopt> BEST orientation guidesym value     -21.24271532     for aa     -2.172686064       -0.4383980636         1.029060538     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5882602     RMS=    0.7242131979E-02
guidesymcheck> mean and sd:         0.4018877062        0.2731343486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4028754256        1.4028754256       -3.4411838116
guidesymcheck> mean and sd:         0.4718285250        0.3784337576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7330930144        1.8899264656       -3.7232093592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12475 E=    -119.273643838580     steps=   86 RMS= 0.70508E-02 Markov E=    -119.588260159786     t=      764.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12476 E=    -117.769683372483     steps=  105 RMS= 0.70361E-02 Markov E=    -119.588260159786     t=      764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12477 E=    -119.589303396388     steps=   73 RMS= 0.72887E-02 Markov E=    -119.588260159786     t=      764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12478 E=    -119.372382449853     steps=   99 RMS= 0.70678E-02 Markov E=    -119.589303396388     t=      764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12479 E=    -119.161303046331     steps=  134 RMS= 0.70852E-02 Markov E=    -119.589303396388     t=      764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12480 E=    -119.813767060631     steps=  101 RMS= 0.76818E-02 Markov E=    -119.589303396388     t=      764.3
guidesymopt> initial guidesym value for identity orientation=    -20.35121569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95562845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25128939     iterations=    11 aa      1.17760        0.437804         1.78614    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25128939     iterations=     8 aa    -0.739578         2.01383       -0.687069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63876065     iterations=     7 aa     -1.76835       -0.228456       -0.473533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01933229     iterations=    13 aa    -0.872275       -0.711045         2.56109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49186163     iterations=     9 aa     -2.35295         1.01359        0.611982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81183719     iterations=    14 aa      1.29769       -0.579699        -1.94003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54436997     iterations=     8 aa     -1.14004       -0.301962E-01    0.820161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01933229     iterations=    16 aa      1.62128        -1.67168       -0.101795    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59364697     iterations=     7 aa     -1.34405        0.929917        -2.14596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59364697     iterations=    11 aa    -0.968194       -0.813615        0.170114E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25128939     iterations=    12 aa     0.294361        -1.10869        -1.18751    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25128939     iterations=    11 aa      1.16505        0.127477         1.35710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88278035     iterations=     6 aa     -1.25180         1.06902         1.24661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88278035     iterations=    16 aa     -1.27192        -1.27887        -1.27863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94536898     iterations=    11 aa      2.51762        -1.34683        -1.27171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01933229     iterations=    15 aa    -0.888281       -0.633470         2.44743    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25128939     iterations=     8 aa    -0.376300        -1.29628        -2.12192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81183719     iterations=    16 aa     0.685398        0.958887        0.433937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66773365     iterations=    11 aa     -1.61112       -0.981343       -0.531911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88278035     iterations=    11 aa      1.65225        0.813079        -1.81855    
guidesymopt> BEST orientation guidesym value     -21.25128939     for aa    -0.7395776784         2.013827932       -0.6870691239     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8137671     RMS=    0.7681849607E-02
guidesymcheck> mean and sd:         0.4244569102        0.4087799482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.9315686259        2.9315686259       -3.7019455924
guidesymcheck> mean and sd:         0.4415252264        0.3492385443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5293976864        4.4609663123       -3.7019455924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12481 E=    -119.133501345013     steps=  121 RMS= 0.77297E-02 Markov E=    -119.813767060631     t=      764.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12482 E=    -119.922590074291     steps=   73 RMS= 0.69471E-02 Markov E=    -119.813767060631     t=      764.4
guidesymopt> initial guidesym value for identity orientation=    -20.34462781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02818255    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05630805     iterations=    10 aa    -0.761763E-01     2.36344        0.561954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64288191     iterations=     8 aa      1.48473       -0.589417       -0.707347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75840012     iterations=     8 aa      1.48218        -1.82324         1.21740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62973601     iterations=     7 aa      2.19087       -0.585891         1.20911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59183929     iterations=     7 aa     0.200275       -0.136595       -0.920883    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33329931     iterations=    11 aa    -0.874463        -1.24882        -2.61418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75250577     iterations=    10 aa     0.549139       -0.607310         2.94303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96579135     iterations=     9 aa    -0.739813        -1.02745        -1.63214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45266235     iterations=     8 aa      2.17944        -1.41134        0.674645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02818255     iterations=    16 aa     0.574107        -2.36855       -0.678556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05630805     iterations=     9 aa      1.23300         1.93795       -0.432913E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33329931     iterations=    16 aa      2.89104         1.33672        -1.66064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84313659     iterations=     7 aa     0.805115       -0.775205        -2.38510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80968791     iterations=    11 aa      1.48995         1.43906        -1.53122    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83330518     iterations=    10 aa    -0.118786        -1.61827       -0.190488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71733413     iterations=    11 aa     0.154221E-01     2.19766        -1.68725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12107252     iterations=    12 aa     0.890027        -1.53055        -3.15062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45063511     iterations=     9 aa    -0.484678E-01   -0.133354       -0.185626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83330518     iterations=    11 aa     -1.55579        -1.04060        -1.53005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12107252     iterations=    11 aa     0.975557        0.325354       -0.866902    
guidesymopt> BEST orientation guidesym value     -21.33329931     for aa      2.891038527         1.336717977        -1.660643381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9225901     RMS=    0.6947120411E-02
guidesymcheck> mean and sd:         0.4268580893        0.4206842981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.9718293221        2.9718293221       -3.6446296683
guidesymcheck> mean and sd:         0.4237387064        0.3289214429 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12483 E=    -119.265848349473     steps=  152 RMS= 0.78510E-02 Markov E=    -119.922590074291     t=      764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12484 E=    -119.868702259008     steps=   50 RMS= 0.76773E-02 Markov E=    -119.922590074291     t=      764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12485 E=    -119.438223161661     steps=   72 RMS= 0.77776E-02 Markov E=    -119.922590074291     t=      764.6
guidesymopt> initial guidesym value for identity orientation=    -20.39862230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81895264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22689964     iterations=     9 aa    -0.842091         1.95348       -0.537564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69067186     iterations=    10 aa     -1.47433         1.08796        0.966765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14165978     iterations=    13 aa      2.57248       -0.482240        -1.13042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75364309     iterations=     9 aa      1.38977       -0.109594        -2.37488    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28448604     iterations=    16 aa     0.774704        -2.17951       -0.516719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14165978     iterations=    10 aa     -1.41141         2.14129         1.06360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17916554     iterations=    17 aa    -0.743150         1.10755         2.51061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48810604     iterations=     8 aa    -0.545122        -1.18286        0.118798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90679246     iterations=    19 aa     0.798024E-01    0.652562        0.540218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22689964     iterations=    14 aa    -0.687324        -1.24906        -2.37664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68174686     iterations=    13 aa      1.13542        -2.99802       -0.533707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58083809     iterations=     9 aa      1.71262       -0.285613        -2.13024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37472652     iterations=    10 aa    -0.195784         3.01755        0.900580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14165978     iterations=     9 aa    -0.155375       -0.867199        0.676973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17916554     iterations=     9 aa     -2.18829         1.41256        -1.32564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95101484     iterations=    10 aa     0.438550        -1.40075        0.462836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14165978     iterations=    13 aa    -0.379799       -0.775899        0.156815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65520399     iterations=     8 aa     -1.84150       -0.964222        0.775293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65520399     iterations=     8 aa     0.235150         1.68582         2.62364    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28448604     iterations=     5 aa      2.40989        0.437611        0.917619    
guidesymopt> BEST orientation guidesym value     -21.28448604     for aa     0.7747035537        -2.179514091       -0.5167194966     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4382232     RMS=    0.7777551810E-02
guidesymcheck> mean and sd:         0.4389226166        0.3037967017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3830835850        0.2254894898 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12486 E=    -120.071424180345     steps=  165 RMS= 0.45740E-02 Markov E=    -119.438223161661     t=      764.8
guidesymopt> initial guidesym value for identity orientation=    -20.40482444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67585824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64223208     iterations=    15 aa      1.36331        -1.64069        0.829744    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01239825     iterations=    11 aa     -2.01297       -0.678709       -0.560042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00070273     iterations=    13 aa     0.320887E-01     1.07405         1.38876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65432749     iterations=    11 aa      2.62480        -1.38340         1.00172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83832819     iterations=    15 aa    -0.210537         1.83751       -0.364646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83832819     iterations=    12 aa    -0.794842        -1.26063        -1.56717    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09382770     iterations=    10 aa     -1.03581        0.110698        -2.07331    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18308503     iterations=    23 aa     0.725407        -2.15426       -0.424152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44343167     iterations=     9 aa     0.397587       -0.117917        0.996705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09382770     iterations=    12 aa    -0.732944       -0.476751       -0.814411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79862822     iterations=    20 aa     0.416219         1.20918        0.488007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01239825     iterations=    18 aa     0.749408        -2.24914         1.25039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97622642     iterations=    11 aa     0.774922         2.08459        0.509610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67028416     iterations=     9 aa     -1.88338        0.522047       -0.203986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67585824     iterations=    10 aa    -0.449541       -0.653091        -1.84009    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22215854     iterations=     6 aa      1.19921        0.393579E-01     1.29813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72278682     iterations=    18 aa      1.16533        -3.04931       -0.634810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67585824     iterations=    13 aa     -2.53873        0.718580        0.750804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59987059     iterations=     9 aa     0.108130        0.709633       -0.375268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93992072     iterations=    10 aa     -1.74618        -1.48821        0.218183    
guidesymopt> BEST orientation guidesym value     -21.22215854     for aa      1.199208473        0.3935789623E-01     1.298129823     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0714242     RMS=    0.4574030666E-02
guidesymcheck> mean and sd:         0.4410884911        0.2910725167 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4714479180        0.4526013227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2996474092        4.4021221978       -3.4217453555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12487 E=    -119.835546439313     steps=   75 RMS= 0.66479E-02 Markov E=    -120.071424180345     t=      764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12488 E=    -119.323038472476     steps=   78 RMS= 0.65787E-02 Markov E=    -120.071424180345     t=      764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12489 E=    -120.070933718021     steps=   71 RMS= 0.75419E-02 Markov E=    -120.071424180345     t=      764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12490 E=    -120.205798576860     steps=   68 RMS= 0.59092E-02 Markov E=    -120.070933718021     t=      765.0
guidesymopt> initial guidesym value for identity orientation=    -20.49510020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62213874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70231519     iterations=    14 aa     0.482163         1.31770        0.827646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14159803     iterations=    17 aa      2.41027        0.580546         1.10006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00217201     iterations=    12 aa     0.666515        0.856657        0.209758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87099554     iterations=     9 aa    -0.560658        0.851308E-01    -1.87252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81855659     iterations=    16 aa     0.112850         2.07986       -0.444426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87020099     iterations=    15 aa      1.13254         1.02083         1.36281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78094012     iterations=    12 aa    -0.634443         1.86160        -1.19023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87020099     iterations=    16 aa    -0.860982         1.83097        -1.43569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51432982     iterations=     7 aa    -0.215276       -0.189577E-01    0.447391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59426811     iterations=     8 aa     -1.75249        0.109039        -1.52923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00550867     iterations=    13 aa     0.262223        0.900511         1.43522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77088507     iterations=    18 aa     -1.19903         1.24755        -2.52533    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15655511     iterations=    12 aa     0.320704        -1.62427        0.223523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59495088     iterations=    22 aa     0.567095        0.983656E-01    -2.90041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74775942     iterations=    17 aa     -1.32259        -2.71887        0.327201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87020099     iterations=    18 aa     0.671774         1.62026         2.03306    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20841358     iterations=    10 aa    -0.218784        -1.27476        -1.87730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77088507     iterations=     9 aa      1.90923        -1.50996        -1.63754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85742270     iterations=     9 aa      1.85801        0.720770         2.09348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00550867     iterations=    13 aa     -1.16967         1.07885         3.33918    
guidesymopt> BEST orientation guidesym value     -21.20841358     for aa    -0.2187840819        -1.274759162        -1.877298788     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2057986     RMS=    0.5909184790E-02
guidesymcheck> mean and sd:         0.4591203677        0.3286070945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4576760825        0.4042646787 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.8229139618        4.1608007735       -3.4891626941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12491 E=    -119.029983696622     steps=   90 RMS= 0.73699E-02 Markov E=    -120.205798576860     t=      765.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12492 E=    -119.385522278312     steps=  132 RMS= 0.74657E-02 Markov E=    -120.205798576860     t=      765.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12493 E=    -119.957095054916     steps=   78 RMS= 0.56164E-02 Markov E=    -120.205798576860     t=      765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12494 E=    -120.244569103611     steps=   58 RMS= 0.68640E-02 Markov E=    -120.205798576860     t=      765.2
guidesymopt> initial guidesym value for identity orientation=    -20.48882022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72301263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96977257     iterations=    24 aa    -0.698918        -1.99223        0.539217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64051458     iterations=    10 aa      1.75326       -0.891417        0.968733E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19658431     iterations=    10 aa     -1.88271        0.838002        0.325975    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19658431     iterations=    17 aa    -0.645225E-01    -1.25758        -1.66654    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61828724     iterations=    11 aa    -0.135713E-01    0.400458       -0.741385E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89872640     iterations=    11 aa    -0.177540         2.27776        -1.82529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13435601     iterations=    10 aa      1.36342        -1.17421         1.20032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13435601     iterations=    11 aa     -1.03618        -1.41782        -1.02706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82239883     iterations=    16 aa      1.70372       -0.973668E-01     1.50049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13795370     iterations=    15 aa     0.478382         1.05871        -2.12290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13795370     iterations=    14 aa      2.35900       -0.526466E-01    0.857762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13795370     iterations=     9 aa     0.728771E-01     1.03209        -1.49164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79403721     iterations=    14 aa      1.44004        0.664559E-01     2.25554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74898315     iterations=    10 aa    -0.745521         1.12539         1.98089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89872640     iterations=    12 aa      1.35968        0.201174        0.406331    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84145175     iterations=    26 aa      2.05933        0.811108       -0.712023E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72939560     iterations=     9 aa     0.346865       -0.326241        -2.98795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73263738     iterations=    11 aa    -0.553093         1.67635       -0.145726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72939560     iterations=     8 aa     0.362184       -0.776225E-01    -1.91851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82609526     iterations=     8 aa    -0.902147         2.69155        0.656190    
guidesymopt> BEST orientation guidesym value     -21.19658431     for aa     -1.882706961        0.8380022590        0.3259747379     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2445691     RMS=    0.6863974300E-02
guidesymcheck> mean and sd:         0.4562906794        0.4155550511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.8350433247        2.8350433247       -3.4570786844
guidesymcheck> mean and sd:         0.4597642893        0.3507315099 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12495 E=    -119.823055339279     steps=   69 RMS= 0.76400E-02 Markov E=    -120.244569103611     t=      765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12496 E=    -118.330304345975     steps=   96 RMS= 0.78554E-02 Markov E=    -120.244569103611     t=      765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12497 E=    -118.498864245412     steps=  109 RMS= 0.78471E-02 Markov E=    -120.244569103611     t=      765.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12498 E=    -120.204555656467     steps=   83 RMS= 0.75975E-02 Markov E=    -120.244569103611     t=      765.4
guidesymopt> initial guidesym value for identity orientation=    -20.48037341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60187765    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14325445     iterations=    14 aa    -0.163690        0.977094        -1.04783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13014098     iterations=    13 aa     -1.08303        0.325250        -2.38155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83198965     iterations=    13 aa      1.04108        -2.66666        -1.44424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13014098     iterations=     9 aa      2.56132       -0.571559        -1.12529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94103293     iterations=    10 aa    -0.826318       -0.244413         1.52356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57972765     iterations=    12 aa      1.87058       -0.902855        -1.96892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06903473     iterations=    12 aa      1.22642       -0.740395        -2.32915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88949264     iterations=    17 aa     0.389249       -0.586483         2.67576    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17216251     iterations=     9 aa     -1.17562        -1.34418        -1.15590    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21258601     iterations=    13 aa     -2.18074       -0.128441        0.873755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94103293     iterations=    11 aa      1.95294         1.90884         1.07188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13014098     iterations=    10 aa    -0.675878       -0.548625       -0.597773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73418425     iterations=    12 aa     0.174647       -0.205396        -1.63298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01036930     iterations=     9 aa     -1.01481         1.21781        -2.92870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88455868     iterations=    11 aa     -1.75156       -0.866882E-01    0.220430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17216251     iterations=    17 aa      2.02452       -0.441220         1.84873    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21258601     iterations=     8 aa     0.342328E-01    -1.21811        -1.55426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14325445     iterations=    14 aa      1.57572        -1.53678        0.711789E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73418425     iterations=    14 aa      1.70486        -2.77868        0.326020    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.21258601     iterations=     9 aa     0.689480         2.30741        -1.34395    
guidesymopt> BEST orientation guidesym value     -21.21258601     for aa     0.3423276619E-01    -1.218106224        -1.554263045     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2045557     RMS=    0.7597537180E-02
guidesymcheck> mean and sd:         0.4604520919        0.3406646591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4572016971        0.4020830264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.7562276211        4.1698940039       -3.4853185832
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12499 E=    -120.380984297376     steps=  133 RMS= 0.53980E-02 Markov E=    -120.204555656467     t=      765.6
guidesymopt> initial guidesym value for identity orientation=    -20.42503416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62991982    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13379494     iterations=     7 aa    -0.926736        0.273497        0.884668    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76777762     iterations=    13 aa     0.628940        0.545801       -0.546752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93331079     iterations=    16 aa      1.93665        0.620197       -0.598529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42407576     iterations=     8 aa    -0.625645        -1.85198         1.18594    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18174974     iterations=     8 aa     -2.25040       -0.624361         1.01987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08574294     iterations=    12 aa      2.31011       -0.593195        0.293492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45999969     iterations=     9 aa      1.54556        -1.18235         2.16708    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18174974     iterations=     8 aa    -0.496326        -1.22924        -2.32886    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13379494     iterations=     9 aa     -1.04463       -0.100745         1.58363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68406323     iterations=     9 aa    -0.804289        -2.02967       -0.782604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08574294     iterations=    13 aa      2.18578         1.51418        0.998061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73229386     iterations=    11 aa      1.18130        -1.36170        -1.41690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01529242     iterations=    13 aa     -2.27328        0.580798        -1.07123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13379494     iterations=    17 aa    -0.482089        -1.99344         3.52209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42407576     iterations=    12 aa      1.39889       -0.102363       -0.783660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41251042     iterations=    12 aa     0.613036         2.46597       -0.544502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62991982     iterations=     9 aa     0.415338       -0.339999        -2.91637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62991982     iterations=    12 aa     0.404948       -0.567213E-02    -1.59899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45999969     iterations=     8 aa      1.48764        -1.21432         2.12705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73229386     iterations=    12 aa      1.04901        -1.53764        -1.57690    
guidesymopt> BEST orientation guidesym value     -21.18174974     for aa     -2.250399601       -0.6243614416         1.019872064     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3809843     RMS=    0.5398021653E-02
guidesymcheck> mean and sd:         0.4592114253        0.3405007983 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4669476480        0.3617149080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5994185472        1.7513811634       -3.6555103332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12500 E=    -119.928126420173     steps=   80 RMS= 0.60645E-02 Markov E=    -120.380984297376     t=      765.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12501 E=    -120.765758140601     steps=   65 RMS= 0.65227E-02 Markov E=    -120.380984297376     t=      765.7
guidesymopt> initial guidesym value for identity orientation=    -20.30731466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06397414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58892281     iterations=     9 aa     0.795922E-01    0.108113        0.496124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01648859     iterations=     9 aa     -1.68260        -1.33361       -0.711949E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54023456     iterations=     9 aa      1.95400        0.491579         1.08932    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06397414     iterations=    11 aa     0.925936        -2.06540       -0.458047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73989446     iterations=     8 aa     0.936536       -0.740303       -0.775226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64913485     iterations=    15 aa     0.578978         1.14198        0.291878    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06397414     iterations=    13 aa      2.13747         1.59557         1.29143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44672792     iterations=    17 aa     -1.41005        0.160659       -0.241816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55843841     iterations=    14 aa      2.47902       -0.482709E-01     1.39277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03092868     iterations=    20 aa    -0.757834        0.204606        0.533015    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27560381     iterations=    18 aa      1.57494         2.22661        -1.49181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73989446     iterations=    10 aa      1.17274        0.120149        0.586606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01648859     iterations=    13 aa     0.981549        0.297228       -0.799248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58892281     iterations=    10 aa     0.149647       -0.768355E-01    -2.32003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44672792     iterations=    14 aa    -0.674439        -1.56631         1.80499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01648859     iterations=    11 aa     0.724311        0.682961        0.453470E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01648859     iterations=    11 aa     -1.96538         1.83471        -1.45513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85569305     iterations=    11 aa      1.08460       -0.386100         1.73121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73989446     iterations=    10 aa     -1.83412        0.768553       -0.216492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55843841     iterations=     8 aa     -1.47864        -1.76986        -1.12038    
guidesymopt> BEST orientation guidesym value     -21.27560381     for aa      1.574941451         2.226612682        -1.491812098     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7657581     RMS=    0.6522714232E-02
guidesymcheck> mean and sd:         0.4318075379        0.3468563252 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4278691626        0.3658535503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9152508218        2.0067615686       -3.6828961949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12502 E=    -120.767092388771     steps=   76 RMS= 0.45141E-02 Markov E=    -120.765758140601     t=      765.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12503 E=    -120.766939812010     steps=   73 RMS= 0.57452E-02 Markov E=    -120.767092388771     t=      765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12504 E=    -120.142530037121     steps=   74 RMS= 0.70864E-02 Markov E=    -120.766939812010     t=      765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12505 E=    -120.700028165345     steps=   79 RMS= 0.63884E-02 Markov E=    -120.766939812010     t=      765.9
guidesymopt> initial guidesym value for identity orientation=    -20.43252574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13167820    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30894003     iterations=    13 aa     0.855281       -0.509223        0.207642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02335907     iterations=    19 aa     -2.12409       -0.545088       -0.589295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65399291     iterations=    11 aa    -0.575244        -2.98020        0.127654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04038246     iterations=     8 aa     0.415241        0.991184        -2.65446    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30894003     iterations=    11 aa     -1.93803        -1.76235         1.39628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89621841     iterations=    18 aa     -2.58608       -0.177402         1.36991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10667919     iterations=    12 aa     0.114874         1.51397       -0.275179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13167820     iterations=    12 aa      2.01406         1.07893       -0.527937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45548213     iterations=     7 aa     -2.17744         1.46765       -0.266626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04038246     iterations=    11 aa     0.120036        0.942152        -2.16661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54664524     iterations=     5 aa      1.15857         1.49147         1.22802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10667919     iterations=     8 aa     -1.08004         1.18360         1.01976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02335907     iterations=    23 aa    -0.370816         1.17383         2.00554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57102064     iterations=    13 aa      1.93122        0.271458E-01    0.830390    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30894003     iterations=    16 aa     -2.27124       -0.327323        0.886569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65399291     iterations=    13 aa     -2.20169        -2.04994        0.100927E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65399291     iterations=     6 aa     0.142421       -0.133203        -2.89692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65173459     iterations=    12 aa     -1.59335        0.384060       -0.607602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76312814     iterations=     7 aa    -0.803467       -0.907252        0.781424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72264468     iterations=     9 aa      2.27866        -1.86383       -0.117731    
guidesymopt> BEST orientation guidesym value     -21.30894003     for aa     0.8552812677       -0.5092232365        0.2076417422     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7000282     RMS=    0.6388413795E-02
guidesymcheck> mean and sd:         0.4188508955        0.3561241712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8656558674        1.8656558674       -3.6540755328
guidesymcheck> mean and sd:         0.4394532686        0.3736223738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7967983091        2.8434504174       -3.6297426455
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12506 E=    -119.942125451280     steps=   83 RMS= 0.52094E-02 Markov E=    -120.700028165345     t=      766.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12507 E=    -119.745845178237     steps=  100 RMS= 0.79584E-02 Markov E=    -120.700028165345     t=      766.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12508 E=    -120.006957278226     steps=  134 RMS= 0.64822E-02 Markov E=    -120.700028165345     t=      766.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12509 E=    -120.186749731868     steps=   80 RMS= 0.73670E-02 Markov E=    -120.700028165345     t=      766.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12510 E=    -120.134203281470     steps=   99 RMS= 0.69186E-02 Markov E=    -120.700028165345     t=      766.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12511 E=    -118.217450737663     steps=  132 RMS= 0.68073E-02 Markov E=    -120.700028165345     t=      766.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12512 E=    -120.324707346681     steps=   61 RMS= 0.76238E-02 Markov E=    -120.700028165345     t=      766.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12513 E=    -119.589868042848     steps=  244 RMS= 0.73060E-02 Markov E=    -120.700028165345     t=      766.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12514 E=    -120.214968241830     steps=   71 RMS= 0.68874E-02 Markov E=    -120.700028165345     t=      766.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12515 E=    -121.038429835996     steps=   66 RMS= 0.74680E-02 Markov E=    -120.700028165345     t=      766.5
guidesymopt> initial guidesym value for identity orientation=    -20.50207894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32935852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63572159     iterations=    10 aa     -1.17338        -1.33573        0.579348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68503784     iterations=    12 aa     0.384423         1.87627         1.97199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83499790     iterations=    10 aa     0.237512       -0.974143       -0.871518E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74866386     iterations=    22 aa     -1.01496        0.147541        -1.01800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80834544     iterations=     9 aa      1.15572       -0.252236       -0.204866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54001142     iterations=     6 aa     0.500646       -0.478136        0.692040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83499790     iterations=    19 aa     -1.17877       -0.655541        -2.40239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63572159     iterations=    10 aa     0.396286        -2.13562         1.76286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58707387     iterations=     8 aa     -2.18889        -1.28102        -1.44076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58707387     iterations=     7 aa     0.743953        0.967173        -1.71605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80834544     iterations=    10 aa      1.09382       -0.491955       -0.570049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74205445     iterations=    10 aa     -3.02034       -0.219662       -0.865006E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18457812     iterations=    23 aa    -0.739749       -0.663589         2.40468    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.48908176     iterations=    19 aa      1.03734       -0.115171        0.979349    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.48908176     iterations=    16 aa     -2.11159        -1.33161         1.27251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83499790     iterations=    10 aa     0.424603         2.15093       -0.556411    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48908176     iterations=    17 aa      1.07539        0.635301         2.12030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83499790     iterations=    14 aa     0.644250         2.12150       -0.667260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20546492     iterations=    19 aa      1.10344       -0.254694        -1.74560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25309807     iterations=    11 aa    -0.285110         2.32330        0.738802    
guidesymopt> BEST orientation guidesym value     -21.48908176     for aa     -2.111594610        -1.331610063         1.272514542     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0384298     RMS=    0.7468013381E-02
guidesymcheck> mean and sd:         0.4107300988        0.3523170117 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131972262        0.3771136757 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8336225391        1.9048323184       -3.6931050995
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12516 E=    -120.252966634945     steps=   84 RMS= 0.57995E-02 Markov E=    -121.038429835996     t=      766.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12517 E=    -120.703019246888     steps=   51 RMS= 0.69203E-02 Markov E=    -121.038429835996     t=      766.7
guidesymopt> initial guidesym value for identity orientation=    -20.65160782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56753066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.30752171     iterations=    11 aa    -0.414492        -1.59526       -0.510872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02696486     iterations=    11 aa     0.792754         1.96820        0.998394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86117320     iterations=    14 aa      1.53684         1.82940        -1.05268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77133988     iterations=     8 aa    -0.611976E-01     1.07099       -0.418122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65453568     iterations=     8 aa     0.424989        0.612745        -1.40484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.30752171     iterations=    20 aa     -1.96715       -0.645396        -1.90785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93265206     iterations=     8 aa     0.118376         3.23752       -0.218344    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.59450101     iterations=     9 aa      1.08812        0.930122E-01     1.34684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.56753066     iterations=     9 aa    -0.916522        0.336657        0.741935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06350799     iterations=     8 aa     0.440379        -1.29301        -1.75211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90939361     iterations=    14 aa      1.59622         1.85738         1.75071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90337439     iterations=     8 aa     0.344159       -0.245589E-01    -1.32723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02696486     iterations=    23 aa     -1.14364       -0.265030       -0.298300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.47632480     iterations=    16 aa    -0.128435       -0.912742        0.805640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30752171     iterations=     9 aa     -1.48931        0.876157         1.49292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.47632480     iterations=    19 aa     -1.12708        0.330432        -2.34726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.56753066     iterations=    18 aa      1.57396         2.50843         1.49781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90939361     iterations=    11 aa     0.924202        -1.71443       -0.645665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06350799     iterations=     7 aa     -1.98417       -0.327882        0.512580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.56753066     iterations=     8 aa     -1.08636       -0.504571         2.15670    
guidesymopt> BEST orientation guidesym value     -21.59450101     for aa      1.088122607        0.9301219135E-01     1.346841483     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7030192     RMS=    0.6920272633E-02
guidesymcheck> mean and sd:         0.4278477285        0.3712798340 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8365399733        1.8365399733       -3.7012534615
guidesymcheck> mean and sd:         0.4193997319        0.3316787301 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12518 E=    -120.052396221347     steps=   65 RMS= 0.74691E-02 Markov E=    -120.703019246888     t=      766.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12519 E=    -119.121363470276     steps=   87 RMS= 0.77749E-02 Markov E=    -120.703019246888     t=      766.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12520 E=    -120.702911080698     steps=   51 RMS= 0.75079E-02 Markov E=    -120.703019246888     t=      766.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12521 E=    -120.505855153618     steps=  131 RMS= 0.77387E-02 Markov E=    -120.702911080698     t=      766.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12522 E=    -120.484751738574     steps=  113 RMS= 0.74449E-02 Markov E=    -120.702911080698     t=      767.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12523 E=    -120.393717995583     steps=   87 RMS= 0.78502E-02 Markov E=    -120.702911080698     t=      767.0
guidesymopt> initial guidesym value for identity orientation=    -20.49782742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57309077    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24672996     iterations=    16 aa     0.390519       -0.920945         1.77760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06723791     iterations=    14 aa     0.119287         1.50759       -0.240474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81684728     iterations=    11 aa     0.190668         2.60394        0.467074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75231793     iterations=    10 aa      1.31679        0.849059        0.751236    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41834032     iterations=    18 aa     -2.03872        0.696926        0.366953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75231793     iterations=    14 aa      1.48110       -0.472171       -0.650826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66207249     iterations=    12 aa    -0.326644         2.54777         1.30041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92617928     iterations=     8 aa     0.607189        -1.16091        -1.44216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75810411     iterations=     9 aa     0.191679        0.252879         1.29131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65056778     iterations=    13 aa     -1.77107        0.730520        -1.20669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60800849     iterations=     9 aa    -0.189192       -0.102693        0.990915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60800849     iterations=     7 aa    -0.206228        0.136147E-01   -0.131396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24672996     iterations=    16 aa     0.263405       -0.927451         1.55026    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24672996     iterations=    10 aa     0.441719       -0.915376         1.86578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27686867     iterations=    18 aa     -1.21596        -1.75850        0.305751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24672996     iterations=    12 aa    -0.514688E-01   -0.895466        0.931973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60800849     iterations=     8 aa      2.38373         1.77211        0.183646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06723791     iterations=    17 aa      1.55635        0.901997        -1.72186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75810411     iterations=    11 aa     0.978866E-01    0.339286         2.01955    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41834032     iterations=    10 aa     0.194615         2.36642        -1.11087    
guidesymopt> BEST orientation guidesym value     -21.41834032     for aa     -2.038719474        0.6969264354        0.3669529686     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3937180     RMS=    0.7850168833E-02
guidesymcheck> mean and sd:         0.4321930970        0.3323539350 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373111039        0.3601916661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7158212230        1.7826390846       -3.7045441186
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12524 E=    -119.471309252541     steps=   88 RMS= 0.74216E-02 Markov E=    -120.393717995583     t=      767.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12525 E=    -120.210703144115     steps=  104 RMS= 0.56803E-02 Markov E=    -120.393717995583     t=      767.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12526 E=    -120.262417162139     steps=  118 RMS= 0.68847E-02 Markov E=    -120.393717995583     t=      767.2
guidesymopt> initial guidesym value for identity orientation=    -20.71635866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42909798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63645190     iterations=    12 aa     0.550139        0.162427        0.952493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47817480     iterations=    11 aa    -0.578836       -0.643595       -0.322076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06549714     iterations=     8 aa     0.814844        -1.46766        0.644232    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.60868674     iterations=     9 aa    -0.730306        -1.23547        -2.57411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84302819     iterations=     7 aa     0.462683E-02    0.384741        -1.09386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.42909798     iterations=    13 aa     -1.84429         2.00868        -1.50088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06549714     iterations=    12 aa      1.64489       -0.891808         1.46177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92827400     iterations=     7 aa     -1.32374       -0.573899E-01     1.09511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92827400     iterations=    15 aa     -1.25654        0.235138        0.705639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96555334     iterations=    15 aa    -0.485545         3.66117       -0.926268    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92827400     iterations=    10 aa     0.324140        -2.02926        -1.07978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89749359     iterations=    17 aa    -0.636812         3.04572       -0.455080    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.67150882     iterations=    12 aa     -1.07816       -0.131729         1.62529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73864714     iterations=     6 aa     0.132431        -1.40147       -0.519550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.42909798     iterations=    20 aa     -1.33946        -1.67219        0.214270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.47817480     iterations=    14 aa     0.209009         2.31947        0.485440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92827400     iterations=    10 aa     -1.22096        0.337032        0.560518    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.67150882     iterations=    18 aa      2.12404         1.62002         1.37054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.47817480     iterations=    11 aa     0.765052         2.15911        0.229831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.40523814     iterations=    11 aa     -2.15728       -0.343335       -0.758787    
guidesymopt> BEST orientation guidesym value     -21.67150882     for aa      2.124042957         1.620024783         1.370542247     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2624172     RMS=    0.6884721888E-02
guidesymcheck> mean and sd:         0.4025457627        0.2845570754 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4048884065        0.2917315542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12527 E=    -120.152209310217     steps=   80 RMS= 0.75148E-02 Markov E=    -120.262417162139     t=      767.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12528 E=    -120.213244327193     steps=  112 RMS= 0.48454E-02 Markov E=    -120.262417162139     t=      767.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12529 E=    -119.749576075872     steps=   67 RMS= 0.63350E-02 Markov E=    -120.262417162139     t=      767.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12530 E=    -119.286645373372     steps=   93 RMS= 0.66089E-02 Markov E=    -120.262417162139     t=      767.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12531 E=    -120.024029329065     steps=   94 RMS= 0.71923E-02 Markov E=    -120.262417162139     t=      767.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12532 E=    -120.037680551067     steps=   84 RMS= 0.65936E-02 Markov E=    -120.262417162139     t=      767.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12533 E=    -120.445625246163     steps=  102 RMS= 0.48152E-02 Markov E=    -120.262417162139     t=      767.6
guidesymopt> initial guidesym value for identity orientation=    -20.32859868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19131871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73428983     iterations=    11 aa     -1.89852       -0.334649        0.387938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67791763     iterations=     7 aa    -0.355641         1.46282        0.259226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79547607     iterations=    11 aa    -0.537594       -0.930802        0.755325    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19131871     iterations=    11 aa    -0.365610        -1.22716        -2.14796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67334301     iterations=    13 aa     -1.23957       -0.203965        0.883506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39754397     iterations=     9 aa    -0.871328         2.60800       -0.349956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47360768     iterations=    12 aa     -1.42903        -1.57746       -0.865665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34216412     iterations=     9 aa     0.611989         3.07919        0.997551E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10694338     iterations=    21 aa     0.602040         2.22230        0.300821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42866442     iterations=     9 aa    -0.279569         1.71254        0.288067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79952683     iterations=    21 aa     0.539042        -1.71867        0.145860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79952683     iterations=    13 aa      1.24504        -1.38687        0.748221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79226097     iterations=    10 aa      1.14254         2.25987         1.31351    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19131871     iterations=    10 aa     0.162934        -1.10090        -1.38687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72008915     iterations=     9 aa      1.95120       -0.652025         1.07724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39945094     iterations=     8 aa      1.79564         1.05092        0.498435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48708041     iterations=     8 aa     0.363004         1.99378       -0.468715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68348130     iterations=    13 aa     -2.30406         1.22747         1.61709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73428983     iterations=    10 aa     -1.65346         1.04439       -0.602610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79226097     iterations=     8 aa      1.53120         1.85170         1.12851    
guidesymopt> BEST orientation guidesym value     -21.19131871     for aa    -0.3656100590        -1.227159577        -2.147964389     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4456252     RMS=    0.4815153642E-02
guidesymcheck> mean and sd:         0.4623289190        0.3574828854 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4718898918        0.3854664193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.9815826815        2.4869357833       -3.4339949667
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12534 E=    -120.296236503517     steps=   73 RMS= 0.65451E-02 Markov E=    -120.445625246163     t=      767.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12535 E=    -118.711178799841     steps=   87 RMS= 0.77960E-02 Markov E=    -120.445625246163     t=      767.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12536 E=    -120.509455715746     steps=   74 RMS= 0.45419E-02 Markov E=    -120.445625246163     t=      767.8
guidesymopt> initial guidesym value for identity orientation=    -20.14483165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18257849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62352808     iterations=    11 aa    -0.668910        -2.98398        0.414691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47740038     iterations=    11 aa      2.20486       -0.386714       -0.848755    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02837765     iterations=     8 aa    -0.176619        0.963459        -1.13774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33973679     iterations=     9 aa     0.330853        0.271485        -2.30788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47740038     iterations=     5 aa    -0.934222         1.08177        -2.49906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02837765     iterations=    24 aa    -0.860100        0.381877        0.660494    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18257849     iterations=     8 aa     -2.06773       -0.653160       -0.465738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62352808     iterations=    13 aa     -1.62895         2.48067       -0.339733    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18257849     iterations=    13 aa    -0.293890         1.19273         1.98847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18858459     iterations=    17 aa      2.31953         2.04937       -0.576047E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48620935     iterations=     6 aa      1.29004         2.24787        0.172716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81185422     iterations=    15 aa      1.98993         1.20537       -0.485682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19367548     iterations=    11 aa      1.65805         1.56093         2.03145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56047265     iterations=    19 aa      2.42591        0.653063         1.99090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34952727     iterations=     7 aa     0.225959        -1.42645        -2.02756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04968223     iterations=     8 aa    -0.533904        -1.22271        -2.40619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19849840     iterations=    11 aa      1.60973        -1.44523         1.48982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26319258     iterations=     9 aa     0.396402       -0.214120        0.462167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81185422     iterations=     9 aa      2.40175        -1.57380        -1.32313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62352808     iterations=    13 aa     -1.92334        -2.23583        0.313982    
guidesymopt> BEST orientation guidesym value     -21.18257849     for aa     -2.222846985       -0.1408596164       -0.7368552875     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5094557     RMS=    0.4541871375E-02
guidesymcheck> mean and sd:         0.4651883908        0.4532898771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.2748428947        2.2748428947       -3.6992553500
guidesymcheck> mean and sd:         0.4666870426        0.4412649680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.9438312847        4.2186741795       -3.6992553500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12537 E=    -119.976363698668     steps=   81 RMS= 0.49904E-02 Markov E=    -120.509455715746     t=      767.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12538 E=    -118.494609285930     steps=   90 RMS= 0.71551E-02 Markov E=    -120.509455715746     t=      767.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12539 E=    -120.552262410708     steps=   55 RMS= 0.78891E-02 Markov E=    -120.509455715746     t=      768.0
guidesymopt> initial guidesym value for identity orientation=    -20.22363984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36090380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95830873     iterations=     5 aa    -0.852624         2.04275       -0.677093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27825342     iterations=    14 aa     -1.21460        0.239482        0.185556    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36090380     iterations=    22 aa      2.63503        -1.55096         1.61597    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03653319     iterations=    11 aa     0.716923        -2.12068       -0.492601    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36090380     iterations=     7 aa     -2.02906         1.61522        -1.42273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67359109     iterations=    12 aa     0.129815        0.345242         2.33690    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36090380     iterations=    15 aa      1.07624        0.100863        -1.11817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40322496     iterations=    15 aa     -1.35489       -0.787225         1.21130    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36090380     iterations=    17 aa     -2.15165         1.26915        -1.32068    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.36090380     iterations=    15 aa     -2.24508        0.353952E-01   -0.831831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89320417     iterations=    12 aa     0.478254         2.26375        0.331703    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36090380     iterations=    11 aa     0.953368        0.400791       -0.567440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50163282     iterations=    22 aa      2.40145        0.416907         1.93868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67100925     iterations=    16 aa     0.457800E-01    0.778531        0.853942    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36090380     iterations=    16 aa     0.932695        0.437871       -0.492960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50163282     iterations=    13 aa     0.987070         1.15039        -1.49588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36898534     iterations=    20 aa     0.201441E-01    0.315528       -0.556716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89320417     iterations=    10 aa     -2.26164         1.63671         1.25860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67359109     iterations=    14 aa      3.33030       -0.773614        0.128580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03653319     iterations=    17 aa    -0.849130        0.452256        0.575634    
guidesymopt> BEST orientation guidesym value     -21.36090380     for aa      2.635033956        -1.550964368         1.615974597     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5522624     RMS=    0.7889085916E-02
guidesymcheck> mean and sd:         0.4245677844        0.3979028621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.0794376459        2.0794376459       -3.6589809205
guidesymcheck> mean and sd:         0.4288097924        0.3951523781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8860498858        3.9654875318       -3.6589809205
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12540 E=    -120.034971818251     steps=   80 RMS= 0.59927E-02 Markov E=    -120.552262410708     t=      768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12541 E=    -119.846087303212     steps=  106 RMS= 0.71990E-02 Markov E=    -120.552262410708     t=      768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12542 E=    -118.986886728793     steps=   98 RMS= 0.44530E-02 Markov E=    -120.552262410708     t=      768.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12543 E=    -120.454349308657     steps=   86 RMS= 0.55613E-02 Markov E=    -120.552262410708     t=      768.2
guidesymopt> initial guidesym value for identity orientation=    -20.15937380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87599661    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87599661     iterations=    11 aa    -0.324302       -0.665516        0.320273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10967604     iterations=     9 aa     -2.03211       -0.169438        -2.14526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33745708     iterations=     8 aa      2.08328       -0.203654       -0.748596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81751204     iterations=     7 aa    -0.912871         1.99984       -0.677252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19721089     iterations=     7 aa     -1.46457       -0.107064        0.460360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37705527     iterations=    11 aa     0.410798E-01     2.33193         1.52580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09873208     iterations=    10 aa     0.614429E-01    0.994350       -0.192144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37705527     iterations=     9 aa      1.92035       -0.652052       -0.817897    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87599661     iterations=    12 aa      2.62874       -0.354094       -0.904951    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06086331     iterations=     9 aa     0.943936        0.463855       -0.467511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43276253     iterations=    11 aa     0.848573         2.72421        -1.01602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07100724     iterations=     7 aa     -1.21696         1.49233         1.36756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38404451     iterations=    14 aa      2.11614        -1.56802        0.490901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81751204     iterations=    15 aa      1.02949         2.40444        -1.44792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84802977     iterations=    17 aa     -1.00618        0.786140E-01     1.28828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37705527     iterations=     7 aa     -1.05366       -0.604320        0.388691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19149190     iterations=    13 aa     -1.39328         1.60021        0.661185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43276253     iterations=    11 aa     -2.41253        0.495274        0.233956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84802977     iterations=    22 aa      2.08035       -0.837660        0.434299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52216514     iterations=     9 aa     -1.93263       -0.203124       -0.499808    
guidesymopt> BEST orientation guidesym value     -21.06086331     for aa     0.9439360742        0.4638547169       -0.4675108003     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4543493     RMS=    0.5561322513E-02
guidesymcheck> mean and sd:         0.4546418594        0.3735194358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8300168699        1.8300168699       -3.4512954150
guidesymcheck> mean and sd:         0.4287915247        0.3576798639 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5411150140        1.9014297099       -3.6846755375
       7        1.8438925695        3.6739094394       -3.4512954150
guidesymcheck> suggest replacing atom        7 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12544 E=     -119.2166341818 steps=   78 RMS= 0.73057E-02                               t=      768.3
guidesymcheck> suggest replacing atom       32 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12545 E=     -119.9636424847 steps=   41 RMS= 0.77370E-02                               t=      768.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12546 E=    -120.004553780800     steps=   98 RMS= 0.73172E-02 Markov E=    -120.454349308657     t=      768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12547 E=    -119.951140832387     steps=  115 RMS= 0.69673E-02 Markov E=    -120.454349308657     t=      768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12548 E=    -120.318241294930     steps=  143 RMS= 0.66486E-02 Markov E=    -120.454349308657     t=      768.5
guidesymopt> initial guidesym value for identity orientation=    -20.21462817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73105953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36283244     iterations=    11 aa      1.64322       -0.807932         1.77149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58435407     iterations=    14 aa     0.161325        0.216092       -0.146730    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73105953     iterations=     7 aa     -1.96528        0.697928        0.271911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23914127     iterations=     9 aa     -1.13804         1.03916       -0.807395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58435407     iterations=    15 aa     0.694929        -2.85804        0.287633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41154937     iterations=    17 aa    -0.228606       -0.489510        0.843588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30680595     iterations=     7 aa     0.131609       -0.130649        0.853326    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22821401     iterations=    12 aa    -0.691056         1.19949         2.36574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36283244     iterations=    13 aa     0.887771        -1.33326        0.997276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28664387     iterations=     9 aa     -1.38427        0.908124       -0.780351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93356287     iterations=     9 aa     -1.60190         2.11762         1.20170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28071333     iterations=    12 aa     0.118720        -2.78218       -0.168579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36283244     iterations=    11 aa     0.539617        -1.45223        0.634954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44533006     iterations=     9 aa    -0.390428         1.93291        0.783800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73105953     iterations=    11 aa    -0.839521        -1.35181        -2.69285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28036889     iterations=    11 aa     0.576864        -1.56677        -1.34085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30680595     iterations=    10 aa      1.70290         2.50621       -0.223505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93356287     iterations=    18 aa      1.16928         1.94138        0.118168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67673119     iterations=     8 aa      1.28048        0.150823         1.66001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36283244     iterations=    25 aa     0.143836        -1.51257        0.219709    
guidesymopt> BEST orientation guidesym value     -21.22821401     for aa    -0.6910556031         1.199492969         2.365743187     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3182413     RMS=    0.6648639890E-02
guidesymcheck> mean and sd:         0.3966494802        0.3128567039 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.6156178213        1.6156178213       -3.3432887281
      59        1.6368713311        1.6368713311       -3.5023062640
guidesymcheck> suggest replacing atom       59 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12549 E=     -119.4592394414 steps=   70 RMS= 0.65959E-02                               t=      768.6
guidesymcheck> suggest replacing atom       41 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12550 E=     -119.1437688483 steps=   67 RMS= 0.72049E-02                               t=      768.6
guidesymcheck> mean and sd:         0.4112154291        0.3196978984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7722332541        2.6374508051       -3.1416065731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12551 E=    -119.106322603653     steps=   89 RMS= 0.65461E-02 Markov E=    -120.318241294930     t=      768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12552 E=    -119.717717039163     steps=  156 RMS= 0.76432E-02 Markov E=    -120.318241294930     t=      768.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12553 E=    -119.127077578486     steps=  106 RMS= 0.61346E-02 Markov E=    -120.318241294930     t=      768.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12554 E=    -119.980071844185     steps=   65 RMS= 0.75448E-02 Markov E=    -120.318241294930     t=      768.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12555 E=    -119.628262791069     steps=  138 RMS= 0.66163E-02 Markov E=    -120.318241294930     t=      769.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12556 E=    -119.812968045964     steps=  167 RMS= 0.55131E-02 Markov E=    -120.318241294930     t=      769.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12557 E=    -119.745362836487     steps=   71 RMS= 0.77268E-02 Markov E=    -120.318241294930     t=      769.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12558 E=    -120.314075336817     steps=   72 RMS= 0.56426E-02 Markov E=    -120.318241294930     t=      769.1
guidesymopt> initial guidesym value for identity orientation=    -20.19163591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96722422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88514826     iterations=    13 aa    -0.805537        0.104172        0.926529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52380106     iterations=    11 aa      1.53914        -1.08969        -1.11343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36172443     iterations=    13 aa      1.81949       -0.559018         1.97073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49997804     iterations=    12 aa     0.602216       -0.355752        0.611193E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31889824     iterations=    11 aa     0.168551       -0.105884         1.58895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30392908     iterations=     7 aa     -1.19714        -2.14146       -0.208416E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60457544     iterations=     9 aa     -2.85552       -0.657255       -0.290974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32645418     iterations=     8 aa     -1.07629        0.835615         1.54146    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96722422     iterations=     9 aa      1.37630         1.80638       -0.639715E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96722422     iterations=    11 aa    -0.517395         2.38121        0.858106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88514826     iterations=    12 aa    -0.410714        0.690770       -0.789276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50261235     iterations=    19 aa      1.32455         2.68835        0.921175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58290971     iterations=    10 aa    -0.930564       -0.575051       -0.327121E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52518858     iterations=    11 aa      2.00432         1.05527         1.57045    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96722422     iterations=    20 aa      2.39303        0.310787       -0.802446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65753048     iterations=    10 aa     -2.07863        0.305236        0.812587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54886954     iterations=    12 aa      1.58425         1.25616        0.419129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28689023     iterations=     9 aa      1.48376        0.743135         1.29159    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28584600     iterations=    10 aa      1.62392        -2.09544         1.50091    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49997804     iterations=     9 aa     -2.45759        0.332375        0.377823    
guidesymopt> BEST orientation guidesym value     -21.28584600     for aa      1.623918192        -2.095435146         1.500905552     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3140753     RMS=    0.5642609501E-02
guidesymcheck> mean and sd:         0.4060496527        0.3229822573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7501760787        1.7501760787       -3.1129860996
guidesymcheck> mean and sd:         0.3923580585        0.3083042419 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.4866194394        2.0004440635       -3.5210917274
      41        1.5609114942        2.0880109311       -3.3365279441
guidesymcheck> suggest replacing atom       41 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12559 E=     -119.1534050761 steps=   68 RMS= 0.79847E-02                               t=      769.2
guidesymcheck> suggest replacing atom       59 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12560 E=     -119.4583725933 steps=   63 RMS= 0.79146E-02                               t=      769.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12561 E=    -119.184800231629     steps=   94 RMS= 0.72961E-02 Markov E=    -120.314075336817     t=      769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12562 E=    -118.961884981434     steps=   78 RMS= 0.60416E-02 Markov E=    -120.314075336817     t=      769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12563 E=    -118.315054759845     steps=   94 RMS= 0.79580E-02 Markov E=    -120.314075336817     t=      769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12564 E=    -119.958999049864     steps=   67 RMS= 0.58272E-02 Markov E=    -120.314075336817     t=      769.4
guidesymopt> initial guidesym value for identity orientation=    -20.23589480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79550559    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79550559     iterations=    17 aa     0.576278        0.970593        -2.77603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43848217     iterations=    17 aa     -2.97116        0.582188E-01   -0.360036    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01245946     iterations=    11 aa      1.91041        -1.48158        0.614043    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43848217     iterations=    21 aa      1.36397        -2.64750        0.367358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60148619     iterations=    11 aa    -0.933881       -0.621866        0.869016E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28075306     iterations=     8 aa      1.08839        -1.24710         1.26805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57799079     iterations=    19 aa     0.848196       -0.677684       -0.129151E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57799079     iterations=    10 aa     0.656393       -0.879199       -0.472034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12133877     iterations=    13 aa     -1.36625       -0.472479        -2.45667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28075306     iterations=    13 aa     -2.43561       -0.128520         2.27437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62862813     iterations=     8 aa      1.38392        0.432963         1.75848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27077388     iterations=    11 aa     0.158890E-01   -0.101480        0.319323    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22634638     iterations=    12 aa      1.72197        -1.94618        0.324417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27077388     iterations=    11 aa     0.149229       -0.172379E-01     2.91699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57799079     iterations=    12 aa     0.721722       -0.818348       -0.325796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43848217     iterations=     9 aa     0.235105        0.168965       -0.745408    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18925360     iterations=     7 aa     -2.22881       -0.225761E-01   -0.856292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74517312     iterations=    10 aa    -0.416211         2.39149        0.852734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43848217     iterations=     9 aa     -1.20515        -2.59471        0.558514E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34195559     iterations=    11 aa    -0.430829        -1.14585        0.676525E-01
guidesymopt> BEST orientation guidesym value     -21.18925360     for aa     -2.228814925       -0.2257608956E-01   -0.8562915824     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9589990     RMS=    0.5827208688E-02
guidesymcheck> mean and sd:         0.3981268652        0.2784836357 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.2790519229        1.2790519229       -3.0636021440
guidesymcheck> mean and sd:         0.4133728247        0.3289736108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5935943256        2.2755880086       -3.2263813782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12565 E=    -120.113322126151     steps=   69 RMS= 0.64345E-02 Markov E=    -119.958999049864     t=      769.5
guidesymopt> initial guidesym value for identity orientation=    -20.06768795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23511878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10806529     iterations=    10 aa      1.37860        0.892850        -1.47305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65351491     iterations=    15 aa     0.176004        -1.10733        -1.35862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26348820     iterations=    12 aa    -0.218247E-02    -1.11764       -0.108867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73631466     iterations=    13 aa     0.265882         1.02745        -2.33493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69996013     iterations=    26 aa     0.740785        -1.98842       -0.541216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65351491     iterations=     8 aa      1.12890        0.505315         1.93860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65351491     iterations=    17 aa      1.12429        0.159972         1.45000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43441928     iterations=     6 aa    -0.742074       -0.935128       -0.473383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31519926     iterations=    19 aa      1.48562        0.710199        0.663243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17047612     iterations=     7 aa      1.55136       -0.215286       -0.735533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74706526     iterations=     9 aa    -0.588012       -0.668009       -0.132420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57891188     iterations=     8 aa      1.28955        0.398442         2.06213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39496771     iterations=    13 aa    -0.327658        0.382677         2.99481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65351491     iterations=    13 aa     0.472049       -0.947474       -0.811961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22438000     iterations=     6 aa     -1.11026         1.54452         2.00252    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23511878     iterations=    15 aa     -1.56856        0.900159         3.07632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57891188     iterations=    21 aa    -0.261379        -1.20797        -1.61874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40794193     iterations=    10 aa     -1.15807        0.485848        -1.80897    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23511878     iterations=    10 aa     -1.85849         2.09056        -1.59007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11336390     iterations=    15 aa      2.73581       -0.466823        0.211414    
guidesymopt> BEST orientation guidesym value     -21.23511878     for aa      1.517566767        -2.095786076         1.452244488     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1133221     RMS=    0.6434464025E-02
guidesymcheck> mean and sd:         0.4028509734        0.3099031717 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4271085137        1.4271085137       -3.4148416732
guidesymcheck> mean and sd:         0.4004443156        0.2969903456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3950133174        2.0921488579       -3.2058529600
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12566 E=    -119.040517904397     steps=   66 RMS= 0.54118E-02 Markov E=    -120.113322126151     t=      769.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12567 E=    -120.246762202909     steps=   60 RMS= 0.77483E-02 Markov E=    -120.113322126151     t=      769.6
guidesymopt> initial guidesym value for identity orientation=    -20.16207609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28436465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51317051     iterations=     9 aa     -1.24282       -0.439802        -1.40822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79752832     iterations=    11 aa      2.28947        0.550808       -0.695664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73097662     iterations=    14 aa     -1.15157       -0.244817E-02     1.38751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79752832     iterations=    13 aa     0.249372       -0.984090         1.68896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73097662     iterations=    11 aa     -1.18584       -0.711792         2.30910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53938881     iterations=    15 aa     0.421321       -0.512748       -0.612383    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28436465     iterations=    16 aa      2.05899        -1.82543         1.58273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74237898     iterations=    10 aa      2.38720       -0.191892E-01    0.552169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14173954     iterations=     7 aa     0.257884         1.44502       -0.174572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24263918     iterations=    19 aa      1.61036       -0.274860       -0.334409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24263918     iterations=     9 aa      1.08352        -1.50899        -1.47985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51317051     iterations=     7 aa     -2.32399         1.10994         1.74758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39334758     iterations=     7 aa     0.470703E-01    0.396008         1.53243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51317051     iterations=     7 aa      2.13659        0.404297        -1.21270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39334758     iterations=    16 aa     -1.54968        -2.32474        0.153168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39334758     iterations=    11 aa     0.233967        0.276984        0.380317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65996076     iterations=    16 aa     0.980879       -0.350421        0.576119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08264997     iterations=     7 aa      1.68731       -0.710267         1.22141    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28436465     iterations=    13 aa     0.925612        0.515496       -0.551857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29153311     iterations=    14 aa     -1.58805         1.28314       -0.739780    
guidesymopt> BEST orientation guidesym value     -21.28436465     for aa      2.058990695        -1.825425190         1.582727590     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2467622     RMS=    0.7748285969E-02
guidesymcheck> mean and sd:         0.4005824517        0.3134963598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6361660914        1.6361660914       -3.3889189158
guidesymcheck> mean and sd:         0.4033872267        0.3062428404 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3876083022        2.1494359087       -3.2467828459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12568 E=    -120.250465838755     steps=   81 RMS= 0.65263E-02 Markov E=    -120.246762202909     t=      769.7
guidesymopt> initial guidesym value for identity orientation=    -20.29381131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06063047    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37650059     iterations=     7 aa      1.33647        0.677944       -0.635443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50501648     iterations=    15 aa     -2.45350        -1.24445       -0.855308E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14118352     iterations=    13 aa      1.46257        0.494135         1.07494    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59125728     iterations=    14 aa      2.25784       -0.127557E-01    -1.42918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32185590     iterations=    10 aa    -0.943325        -1.45116       -0.767926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73507616     iterations=    13 aa      1.85631        -1.37857        -1.35048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33541444     iterations=    12 aa      2.27516        0.118634         1.48435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23994952     iterations=    11 aa     -1.96744        -1.08513        -1.10389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19379001     iterations=    14 aa    -0.184222        0.305599        0.777153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89364695     iterations=     8 aa     0.958567         1.97770        0.256240    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06063047     iterations=     8 aa    -0.945560        -1.88770        0.350080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37650059     iterations=    13 aa     -1.91104        0.430124        -1.55839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80913266     iterations=    13 aa    -0.685563        0.427015        0.148354E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33541444     iterations=    15 aa      2.14232       -0.309399         1.27578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30426215     iterations=     7 aa      1.88354        0.670139        -2.25317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50501648     iterations=    12 aa      2.10025        -2.31299        0.619824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06063047     iterations=     9 aa     0.778103        0.706020       -0.143402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81840976     iterations=     9 aa    -0.358464        -1.19788        -1.74476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80924586     iterations=    13 aa     0.795964        -2.36885        0.944571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89364695     iterations=    11 aa    -0.896271       -0.414750       -0.845006    
guidesymopt> BEST orientation guidesym value     -21.06063047     for aa     0.8491161084        -2.238499190         1.246118553     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2504658     RMS=    0.6526303782E-02
guidesymcheck> mean and sd:         0.4611359167        0.3981466641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0607287231        2.0607287231       -3.5761919092
guidesymcheck> mean and sd:         0.4521751974        0.3579772154 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12569 E=    -119.870283604001     steps=   99 RMS= 0.60447E-02 Markov E=    -120.250465838755     t=      769.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12570 E=    -118.491349554334     steps=  115 RMS= 0.69037E-02 Markov E=    -120.250465838755     t=      769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12571 E=    -119.705696548660     steps=   81 RMS= 0.68637E-02 Markov E=    -120.250465838755     t=      769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12572 E=    -118.725067312583     steps=  121 RMS= 0.58975E-02 Markov E=    -120.250465838755     t=      770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12573 E=    -119.400952414076     steps=   61 RMS= 0.73745E-02 Markov E=    -120.250465838755     t=      770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12574 E=    -119.324963879939     steps=  104 RMS= 0.78637E-02 Markov E=    -120.250465838755     t=      770.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12575 E=    -120.431492571733     steps=  164 RMS= 0.53405E-02 Markov E=    -120.250465838755     t=      770.2
guidesymopt> initial guidesym value for identity orientation=    -20.50706224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52405492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92565874     iterations=    13 aa    -0.574593        -1.22668        -2.07409    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92565874     iterations=    12 aa     0.759289       -0.777382        0.570365E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66897886     iterations=     9 aa      1.51546        0.213679        0.441518    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07242926     iterations=    10 aa    -0.331756        -1.02317        0.758388    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11621289     iterations=    15 aa      2.12322       -0.999330        0.210823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41441235     iterations=     7 aa     -1.23425        -1.08602        -2.03688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42772968     iterations=     8 aa    -0.403379       -0.273696         2.11659    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11621289     iterations=    14 aa    -0.708432        0.387748        0.287065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48052917     iterations=    13 aa     -2.45932        -1.07688        0.679308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85484393     iterations=    18 aa     -1.91544        0.812404        0.281954    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11621289     iterations=    10 aa    -0.864066       -0.105805E-01     1.25287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92565874     iterations=     8 aa     0.815681       -0.720527        0.189499    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11621289     iterations=     9 aa    -0.771239        0.271022        0.594630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31729916     iterations=     8 aa    -0.550553       -0.123748         2.99874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53980498     iterations=     7 aa    -0.200963        -1.73682         2.11622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42772968     iterations=     9 aa      2.58854       -0.912513        0.777041E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39749519     iterations=     7 aa      1.97197       -0.434903         1.56796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26834860     iterations=     9 aa      1.55666         2.48950       -0.308772    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11621289     iterations=    10 aa    -0.883128       -0.131877         1.50654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66897886     iterations=     7 aa     0.682577         1.84247         2.02957    
guidesymopt> BEST orientation guidesym value     -21.11621289     for aa    -0.8640658803       -0.1058052824E-01     1.252870502     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4314926     RMS=    0.5340507875E-02
guidesymcheck> mean and sd:         0.4392372217        0.3588077768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8767927285        1.8767927285       -3.5711522211
guidesymcheck> mean and sd:         0.4639502571        0.4171846394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.2964433034        3.2695029719       -3.5204406974
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12576 E=    -120.431321484550     steps=   68 RMS= 0.57275E-02 Markov E=    -120.431492571733     t=      770.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12577 E=    -119.550067531797     steps=  116 RMS= 0.79503E-02 Markov E=    -120.431321484550     t=      770.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12578 E=    -120.059423331359     steps=  121 RMS= 0.62636E-02 Markov E=    -120.431321484550     t=      770.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12579 E=    -119.103463499246     steps=   87 RMS= 0.51196E-02 Markov E=    -120.431321484550     t=      770.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12580 E=    -120.427709281604     steps=   64 RMS= 0.65983E-02 Markov E=    -120.431321484550     t=      770.5
guidesymopt> initial guidesym value for identity orientation=    -20.48032791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48216942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19270001     iterations=    11 aa     0.886282         1.16673        -1.68951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26858984     iterations=    14 aa      1.92572         1.33544        -1.27254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52744420     iterations=     5 aa     -1.28959         1.63890       -0.845604    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59903486     iterations=     7 aa     0.268160        -2.47772        -1.99084    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18560899     iterations=     9 aa    -0.924247       -0.379308         1.98034    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95975867     iterations=    13 aa    -0.439472         1.20777         1.96447    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42565445     iterations=     8 aa     -1.65931        -1.16390        -1.67659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05356355     iterations=    13 aa     0.693758         2.03966        0.470983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30354151     iterations=     7 aa      2.73202         1.10284       -0.304359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50423948     iterations=     9 aa    -0.873949E-01    0.452021        -1.69228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05356355     iterations=     9 aa     -1.20141        0.688451        -2.41180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97595297     iterations=    18 aa     -1.87364        -1.62802         1.43657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97595297     iterations=    11 aa     0.743655       -0.797231       -0.419435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48216942     iterations=    10 aa     0.838684E-02   -0.465435E-02     1.11086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05356355     iterations=    15 aa    -0.911695       -0.504675       -0.614527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10829713     iterations=     6 aa     0.586845        -1.11386        -2.13640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97595297     iterations=    21 aa      1.15151        0.568423         1.85115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30354151     iterations=    10 aa      2.91840        0.606225       -0.351036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30354151     iterations=    11 aa     0.148486       -0.269603         1.66759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42565445     iterations=     7 aa     -1.71030        -1.12413        -1.71320    
guidesymopt> BEST orientation guidesym value     -21.18560899     for aa    -0.9242466701       -0.3793082343         1.980335676     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4277093     RMS=    0.6598335299E-02
guidesymcheck> mean and sd:         0.4396049171        0.3530871462 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5062992039        1.5062992039       -3.3098350866
      28        1.5205922916        1.5205922916       -3.5916094805
guidesymcheck> suggest replacing atom       28 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12581 E=     -118.8645785840 steps=   50 RMS= 0.74036E-02                               t=      770.5
guidesymcheck> suggest replacing atom       41 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12582 E=     -118.6005444867 steps=   49 RMS= 0.69150E-02                               t=      770.6
guidesymcheck> mean and sd:         0.4512430017        0.4019471252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.1929279352        3.1414844439       -3.1511624861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12583 E=    -119.222448507485     steps=   97 RMS= 0.64155E-02 Markov E=    -120.427709281604     t=      770.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12584 E=    -120.431014675501     steps=   70 RMS= 0.73138E-02 Markov E=    -120.427709281604     t=      770.7
guidesymopt> initial guidesym value for identity orientation=    -20.50362088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50544517    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19706598     iterations=    18 aa    -0.873567       -0.746828         2.54928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95191916     iterations=    16 aa     -2.12382        0.105110        0.654042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51528261     iterations=    10 aa      1.90589        -1.97675       -0.155276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11300426     iterations=     9 aa     0.534504        -1.19516        -2.29280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95191916     iterations=    11 aa     -2.12546       -0.818856         1.11701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95191916     iterations=    14 aa     -2.09319       -0.986568         1.19021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39639598     iterations=    13 aa    -0.336054        -2.26575        0.241114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29267391     iterations=     9 aa      1.25008        -1.30790         1.33340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60925735     iterations=     9 aa      1.76104       -0.482411       -0.608505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24090205     iterations=    10 aa    -0.940704E-01    0.460281         1.94873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20172682     iterations=     7 aa     0.545361         1.25710        -1.27609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51528261     iterations=     8 aa    -0.156441        0.411205        -1.34216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39218811     iterations=     9 aa      1.63380       -0.719735         2.56338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95191916     iterations=    26 aa     -2.08398        0.297556        0.544471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60685350     iterations=    16 aa     -1.47654        0.727388       -0.477012    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56803175     iterations=     9 aa     0.589608       -0.214711        0.247166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07353793     iterations=    15 aa     -1.20571        0.588871        -2.30501    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19706598     iterations=    20 aa     0.321104         1.01028        -2.23480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50544517     iterations=    15 aa      2.31168         2.11781       -0.908539E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07353793     iterations=    13 aa      2.11427        -1.66276        -1.50514    
guidesymopt> BEST orientation guidesym value     -21.19706598     for aa     0.3211043742         1.010275252        -2.234796872     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4310147     RMS=    0.7313840327E-02
guidesymcheck> mean and sd:         0.4425300462        0.3548337916 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5756046530        1.5756046530       -3.3033513349
guidesymcheck> mean and sd:         0.4501690911        0.3960640549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.1839471366        3.0544330001       -3.5307143373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12585 E=    -119.843872037978     steps=  100 RMS= 0.65539E-02 Markov E=    -120.431014675501     t=      770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12586 E=    -120.107597201197     steps=   68 RMS= 0.73103E-02 Markov E=    -120.431014675501     t=      770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12587 E=    -119.206247188494     steps=  190 RMS= 0.79087E-02 Markov E=    -120.431014675501     t=      770.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12588 E=    -119.990650033230     steps=  145 RMS= 0.69914E-02 Markov E=    -120.431014675501     t=      771.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12589 E=    -119.978772421159     steps=   90 RMS= 0.56906E-02 Markov E=    -120.431014675501     t=      771.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12590 E=    -120.522336365594     steps=  175 RMS= 0.70248E-02 Markov E=    -120.431014675501     t=      771.2
guidesymopt> initial guidesym value for identity orientation=    -20.24743657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38104098    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40165745     iterations=     8 aa    -0.629847       -0.200674E-01     1.62607    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80472045     iterations=    10 aa     0.200763         2.10488        0.808342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40165745     iterations=    14 aa     -2.90351        -1.35419       -0.872869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02858575     iterations=     8 aa      1.60807        -1.64088       -0.108335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40165745     iterations=     6 aa    -0.247014        0.513590       -0.617152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80472045     iterations=    13 aa     0.961343        -1.21574         2.42432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35956673     iterations=     9 aa     0.610485E-01   -0.701123        -1.84978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80472045     iterations=    19 aa     -1.05923       -0.463541       -0.734779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80472045     iterations=     8 aa      1.10485        -1.17830         2.55110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37211758     iterations=    12 aa     0.380193E-01   -0.460376        -1.16145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80472045     iterations=    19 aa    -0.565103E-01     2.15552        0.949427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31502549     iterations=     9 aa     0.898421       -0.890749        -1.15017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21795587     iterations=     6 aa     -1.37356        0.368631E-01     1.72925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94910628     iterations=    15 aa      1.14728        0.459543         1.93653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80472045     iterations=     8 aa    -0.678656E-01    -1.20994         1.22043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94910628     iterations=    11 aa     -2.24258       -0.756939         1.13996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68085920     iterations=    15 aa    -0.439981         1.17306         1.85080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48598346     iterations=     7 aa      1.65165        0.768611        0.415281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22989933     iterations=     8 aa     -1.38198        -1.46299        -1.72050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38104098     iterations=    15 aa    -0.461769E-01   -0.135864       -0.336663    
guidesymopt> BEST orientation guidesym value     -21.02858575     for aa      1.608065230        -1.640880839       -0.1083345898     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5223364     RMS=    0.7024765816E-02
guidesymcheck> mean and sd:         0.4471066245        0.3904182440 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.1829267703        2.1829267703       -3.6162665519
guidesymcheck> mean and sd:         0.4497829636        0.3794938977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8291324205        2.3779902115       -3.8288867850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12591 E=    -120.521119019927     steps=   59 RMS= 0.72635E-02 Markov E=    -120.522336365594     t=      771.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12592 E=    -120.522561242745     steps=   74 RMS= 0.68572E-02 Markov E=    -120.521119019927     t=      771.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12593 E=    -119.929073034797     steps=   81 RMS= 0.79339E-02 Markov E=    -120.522561242745     t=      771.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12594 E=    -120.522062382640     steps=   61 RMS= 0.55929E-02 Markov E=    -120.522561242745     t=      771.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12595 E=    -120.478888675095     steps=   89 RMS= 0.79475E-02 Markov E=    -120.522062382640     t=      771.4
guidesymopt> initial guidesym value for identity orientation=    -20.24082015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93950750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41393509     iterations=    15 aa     -1.13267       -0.767993        0.779532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02759941     iterations=    20 aa     0.142727        -1.00992       -0.320323E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17239893     iterations=     9 aa    -0.376592       -0.316969       -0.425157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58762678     iterations=     8 aa      2.76738        -1.40672         1.09027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79380473     iterations=    14 aa      2.25397       -0.442491        -1.13445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31361212     iterations=    12 aa     -2.27202       -0.560211        -2.01875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11564021     iterations=     7 aa      2.74766        0.404256        0.173004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17239893     iterations=    13 aa      2.60616        -1.44814       -0.734950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27477869     iterations=     9 aa    -0.690872         1.62128        -1.62977    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02549027     iterations=    13 aa     0.128276        -2.44423       -0.804460    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79380473     iterations=    26 aa      1.05471        -1.16007         2.63015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15572548     iterations=     8 aa      1.82389         1.91719       -0.875819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17908723     iterations=     8 aa      1.94342        -2.09728        0.615672E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30301136     iterations=     4 aa    -0.422525        0.153312         3.04934    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02549027     iterations=     9 aa    -0.946750       -0.259136         1.79636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02759941     iterations=    13 aa    -0.353976E-01     2.12594       -0.167490    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02549027     iterations=    13 aa    -0.872579       -0.841838         2.68608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37910910     iterations=    22 aa      1.37994        0.795790        -1.71987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43472119     iterations=     8 aa     -1.77943       -0.824738       -0.544261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37910910     iterations=    10 aa      1.00405         1.07465        -1.25256    
guidesymopt> BEST orientation guidesym value     -21.02549027     for aa    -0.8725794210       -0.8418375479         2.686079827     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4788887     RMS=    0.7947478490E-02
guidesymcheck> mean and sd:         0.4421999340        0.3842963143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8491261146        1.8491261146       -3.7410603246
guidesymcheck> mean and sd:         0.4349342190        0.3645228218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6029710011        2.0408389598       -3.5832231686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12596 E=    -120.478904427156     steps=   72 RMS= 0.70502E-02 Markov E=    -120.478888675095     t=      771.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12597 E=    -119.409528831610     steps=  146 RMS= 0.61286E-02 Markov E=    -120.478904427156     t=      771.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12598 E=    -120.478216633130     steps=   77 RMS= 0.74858E-02 Markov E=    -120.478904427156     t=      771.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12599 E=    -119.464277505414     steps=   95 RMS= 0.57354E-02 Markov E=    -120.478216633130     t=      771.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12600 E=    -119.947560547706     steps=  109 RMS= 0.56647E-02 Markov E=    -120.478216633130     t=      771.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12601 E=    -119.834724007887     steps=  107 RMS= 0.76255E-02 Markov E=    -120.478216633130     t=      771.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12602 E=    -120.474644979866     steps=   91 RMS= 0.79105E-02 Markov E=    -120.478216633130     t=      771.9
guidesymopt> initial guidesym value for identity orientation=    -20.23520732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95365335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80359434     iterations=    12 aa    -0.798000       -0.715411       -0.836012E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94239283     iterations=    15 aa     0.955229         2.30594        -1.36194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80359434     iterations=     8 aa      2.24345       -0.242798        -1.03663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19514768     iterations=    13 aa      2.34247        -1.98592       -0.758475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40968874     iterations=    14 aa      1.33251        0.664378         1.49982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59734951     iterations=     8 aa     -1.50119        -1.93704        0.312578E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31997137     iterations=    10 aa     -2.86303         1.21496        0.168022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38811123     iterations=     9 aa     -1.76905        -1.03597        -1.42118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19514768     iterations=     9 aa    -0.191388       -0.451105        0.503340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18472703     iterations=     8 aa    -0.188933       -0.750806         1.55447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94239283     iterations=    12 aa    -0.453859         2.15906       -0.780463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40968874     iterations=    17 aa      1.08920       -0.757230       -0.291270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28211442     iterations=     7 aa     0.536026        0.639486         2.65551    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04936128     iterations=    13 aa     0.457570         1.01860        -2.39284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31447416     iterations=     9 aa     -2.11356        0.183284E-02     2.14178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59544599     iterations=    12 aa    -0.350724         1.17096         1.70672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31997137     iterations=    11 aa     0.890877E-01   -0.928609E-01     1.84105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80359434     iterations=    10 aa    -0.452788E-01    -1.16982         1.35142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80359434     iterations=    12 aa     0.346207        -1.23464         1.89179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95365335     iterations=    17 aa    -0.961420        -1.35094        -2.47560    
guidesymopt> BEST orientation guidesym value     -21.04936128     for aa     0.4575703444         1.018598072        -2.392839713     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4746450     RMS=    0.7910502754E-02
guidesymcheck> mean and sd:         0.4374758554        0.3813028877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8278786075        1.8278786075       -3.7524528222
guidesymcheck> mean and sd:         0.4366534004        0.3705961309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6363539637        2.0662653833       -3.5657854683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12603 E=    -120.478760676453     steps=   69 RMS= 0.78246E-02 Markov E=    -120.474644979866     t=      771.9
guidesymopt> initial guidesym value for identity orientation=    -20.23463799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99030619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79199091     iterations=    23 aa     0.909807         1.88983        0.412225    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03595942     iterations=    14 aa      2.41964        0.136452        0.742920    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99030619     iterations=    12 aa     -1.36630         1.45317       -0.126635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40976741     iterations=     8 aa    -0.955753E-01    -1.62564        -1.96272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58061244     iterations=     8 aa    -0.381158        -2.48701        0.452135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27861134     iterations=    19 aa     -1.19278         2.32080       -0.443373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26341836     iterations=     9 aa     0.950363       -0.807428        -1.01614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27982650     iterations=    16 aa     0.417735        -1.97099        -1.80695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79199091     iterations=    18 aa     -1.22433        0.274418        -1.78602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58061244     iterations=    11 aa     0.294945        0.622174        0.461600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26341836     iterations=     7 aa     0.986581        0.884116         1.48406    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03595942     iterations=    19 aa    -0.530577        0.662296       -0.374478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99030619     iterations=    12 aa     -1.35045         1.46863       -0.140920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98548078     iterations=    12 aa     0.687069       -0.814700       -0.296109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27982650     iterations=    10 aa     -1.46353       -0.541043        0.740701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58061244     iterations=     8 aa     0.981557        -2.50014        0.830285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99030619     iterations=    24 aa      1.33148         2.11971        -1.60080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40976741     iterations=    11 aa     -1.68590        -1.28146         1.44507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58061244     iterations=     7 aa     -2.07546        -1.35501       -0.267938    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98548078     iterations=    30 aa     -2.21256       -0.758586         1.18142    
guidesymopt> BEST orientation guidesym value     -21.03595942     for aa      2.419639666        0.1364517870        0.7429198730     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4787607     RMS=    0.7824558751E-02
guidesymcheck> mean and sd:         0.4355739536        0.3662257372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6057650532        1.6057650532       -3.5691626664
guidesymcheck> mean and sd:         0.4400673774        0.3818464802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8352011313        2.3512682192       -3.7402352799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12604 E=    -119.947922869057     steps=   74 RMS= 0.66281E-02 Markov E=    -120.478760676453     t=      772.0
guidesymopt> initial guidesym value for identity orientation=    -19.97963888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60939956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11278885     iterations=    10 aa     -1.19853        -1.32038        -1.25031    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98256026     iterations=    12 aa     -2.16985        0.162143        0.737866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30192082     iterations=    19 aa     -1.19866       -0.625935        0.616847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95031431     iterations=    13 aa    -0.884011        0.643877E-01     1.18116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30192082     iterations=    12 aa    -0.577410         1.64908        -2.18295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95031431     iterations=    24 aa      2.42810        0.675284        0.920128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08504478     iterations=    12 aa    -0.672808E-01    0.306881         1.13069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09130152     iterations=    10 aa     -1.35582        -1.45153        -1.70680    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98256026     iterations=    10 aa     -1.70831         1.20008        0.101020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56470082     iterations=     9 aa     -1.54164         2.10970         1.51893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11278885     iterations=    12 aa    -0.371868        -1.60405       -0.495274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24734241     iterations=     7 aa      2.07128         2.17994        0.842119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23084867     iterations=     9 aa     -1.60967        -1.19075        -1.28560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09130152     iterations=     8 aa      1.55624         1.17180        -2.04880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95031431     iterations=    19 aa    -0.882830       -0.758697         2.60255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06909471     iterations=     9 aa     0.749126E-01   -0.352572       -0.747384    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98256026     iterations=    17 aa     -1.08598        -1.19947        -2.77373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00863052     iterations=     8 aa      2.16866        -1.37132       -0.654635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30192082     iterations=    10 aa      1.24262        -1.67416        -1.41204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39804081     iterations=     9 aa     -2.42262         1.52008         1.40279    
guidesymopt> BEST orientation guidesym value     -20.98256026     for aa     -2.169852195        0.1621430717        0.7378659780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9479229     RMS=    0.6628118763E-02
guidesymcheck> mean and sd:         0.4196637043        0.3841931481 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.6516124463        1.6516124463       -3.5199620810
      40        1.8882440516        1.8882440516       -3.5727884370
guidesymcheck> suggest replacing atom       40 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12605 E=     -118.3398817248 steps=   69 RMS= 0.78716E-02                               t=      772.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12606 E=     -119.0862215610 steps=  111 RMS= 0.79919E-02                               t=      772.2
guidesymcheck> mean and sd:         0.4449815235        0.4569031827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5449139472        3.8678151167       -3.7562918361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12607 E=    -118.482009324043     steps=   79 RMS= 0.76024E-02 Markov E=    -119.947922869057     t=      772.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12608 E=    -119.140590728006     steps=  111 RMS= 0.74610E-02 Markov E=    -119.947922869057     t=      772.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12609 E=    -119.735519619177     steps=   80 RMS= 0.67406E-02 Markov E=    -119.947922869057     t=      772.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12610 E=    -118.856514331276     steps=  110 RMS= 0.67732E-02 Markov E=    -119.947922869057     t=      772.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12611 E=    -119.072192990256     steps=  102 RMS= 0.79400E-02 Markov E=    -119.947922869057     t=      772.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12612 E=    -120.518061430590     steps=   60 RMS= 0.47629E-02 Markov E=    -119.947922869057     t=      772.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26083703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17534733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65354908     iterations=    14 aa     0.716605E-02     1.11742         1.16221    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17534733     iterations=    19 aa     0.763257       -0.750262       -0.130142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58222701     iterations=    13 aa    -0.543617         2.38517        0.959707    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17534733     iterations=    14 aa      1.10781       -0.170919        0.991922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29448346     iterations=    14 aa     0.205533        -1.53385       -0.954161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65354908     iterations=     9 aa     0.332137         1.01264        0.604656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34658897     iterations=    13 aa    -0.119379       -0.744178E-01    -1.12799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29527107     iterations=    12 aa      1.42839       -0.682452       -0.949114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68662122     iterations=    14 aa    -0.820870       -0.629793       -0.120730    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17534733     iterations=    19 aa      1.48339         2.15620        -1.54195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29234315     iterations=    13 aa    -0.963949E-01    0.294139       -0.524033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34658897     iterations=     8 aa     -2.56862        -2.00689        0.964251E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18978340     iterations=    17 aa     -1.25416         1.13205        -1.95688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63863079     iterations=    22 aa     -2.38266         1.75025        -1.03424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49146420     iterations=     8 aa     -1.28169       -0.308008        0.183899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04072041     iterations=    12 aa      2.16070       -0.836541        0.338083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48186829     iterations=    11 aa      1.73705        0.380901        -2.15667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68662122     iterations=    11 aa      1.63566         1.32975       -0.457989E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04072041     iterations=    14 aa      2.40113       -0.188826E-03    0.697112    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17534733     iterations=    17 aa      1.19752        0.425377         1.85704    
guidesymopt> BEST orientation guidesym value     -21.17534733     for aa     0.7092151400       -0.8049391951       -0.2595847045     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5180614     RMS=    0.4762888010E-02
guidesymcheck> mean and sd:         0.4170084400        0.3588210824 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5973078304        1.5973078304       -3.6201483192
guidesymcheck> mean and sd:         0.4400605792        0.4562549845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.9517948050        3.4890259571       -3.8351899215
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12613 E=    -120.302057344138     steps=   85 RMS= 0.65843E-02 Markov E=    -120.518061430590     t=      772.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12614 E=    -119.604203741612     steps=   72 RMS= 0.65443E-02 Markov E=    -120.518061430590     t=      772.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12615 E=    -119.612394118144     steps=  186 RMS= 0.51144E-02 Markov E=    -120.518061430590     t=      772.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12616 E=    -119.684851420967     steps=   72 RMS= 0.66329E-02 Markov E=    -120.518061430590     t=      772.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12617 E=    -119.285430499965     steps=   80 RMS= 0.77098E-02 Markov E=    -120.518061430590     t=      772.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12618 E=    -118.596827543160     steps=  101 RMS= 0.65342E-02 Markov E=    -120.518061430590     t=      772.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12619 E=    -120.322286210826     steps=  140 RMS= 0.55591E-02 Markov E=    -120.518061430590     t=      773.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12620 E=    -118.919146345486     steps=   84 RMS= 0.70251E-02 Markov E=    -120.518061430590     t=      773.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12621 E=    -118.924249392653     steps=   81 RMS= 0.75187E-02 Markov E=    -120.518061430590     t=      773.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12622 E=    -119.944380166521     steps=  170 RMS= 0.75976E-02 Markov E=    -120.518061430590     t=      773.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12623 E=    -119.202881886308     steps=  163 RMS= 0.73376E-02 Markov E=    -120.518061430590     t=      773.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12624 E=    -118.990560490596     steps=  155 RMS= 0.79769E-02 Markov E=    -120.518061430590     t=      773.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12625 E=    -120.514257650175     steps=   55 RMS= 0.73582E-02 Markov E=    -120.518061430590     t=      773.4
guidesymopt> initial guidesym value for identity orientation=    -20.23487400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19024906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64866758     iterations=    24 aa     0.529858        -3.27040        -1.57192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31266939     iterations=    14 aa     -1.15621        -1.29655         1.05939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99220994     iterations=    16 aa    -0.944079       -0.450501         2.11722    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19024906     iterations=     8 aa     -2.12219        0.329893        0.667930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39841817     iterations=     9 aa    -0.912019        -1.09018         1.24389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99220994     iterations=    18 aa    -0.267047        0.848257        -1.06880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66721692     iterations=    15 aa     -2.34804        0.642045        -1.29347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35421556     iterations=     7 aa     0.749904E-01   -0.132027         1.85383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64866758     iterations=    28 aa    -0.688925E-01    -1.12387         1.42607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30028991     iterations=    14 aa     0.526920       -0.316170       -0.835769E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35421556     iterations=     6 aa      2.94415        0.815854       -0.155510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61021953     iterations=    12 aa     0.351907        0.577881        0.215826    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99220994     iterations=    15 aa    -0.583221        0.612814       -0.215190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14098437     iterations=    10 aa     0.157882E-02     2.34891       -0.887776E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62855402     iterations=    10 aa      2.17238        -1.08651        -1.56236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62855402     iterations=    11 aa     -1.38748        0.616338        -2.20972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66721692     iterations=    14 aa     -1.29397        -1.65060       -0.509125E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36183662     iterations=     9 aa    -0.605138        -2.78436        0.421036E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20583961     iterations=     9 aa     0.277798         1.94188       -0.484699    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61021953     iterations=     7 aa     -1.89553        -1.59204       -0.183702    
guidesymopt> BEST orientation guidesym value     -21.19024906     for aa     0.7239676171       -0.7849100069       -0.2096060499     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5142577     RMS=    0.7358240535E-02
guidesymcheck> mean and sd:         0.4118677117        0.3607180133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6986018437        1.6986018437       -3.6284639224
guidesymcheck> mean and sd:         0.4367231526        0.4549476459 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.9233494111        3.4242269829       -3.8257232548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12626 E=    -120.517641037499     steps=  100 RMS= 0.77717E-02 Markov E=    -120.514257650175     t=      773.5
guidesymopt> initial guidesym value for identity orientation=    -20.29386915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01822800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46649969     iterations=    10 aa    -0.746372        -1.63905       -0.589037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87106148     iterations=    13 aa      2.07614       -0.804092        0.414930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77529105     iterations=    22 aa      2.04292        0.720405       -0.441830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36155685     iterations=    16 aa     -1.24452        0.623941        -1.03480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59924809     iterations=     9 aa     -2.49629       -0.555580       -0.575000    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01822800     iterations=    17 aa     0.240720E-01    -1.19579        -1.49564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39204417     iterations=    10 aa      1.48820        0.278436       -0.134120E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46649969     iterations=    11 aa      1.51635        0.683068        -1.82362    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64187149     iterations=     7 aa     -1.09666         1.01209         2.60819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06086897     iterations=    12 aa     -1.99244        0.994090       -0.863882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64187149     iterations=    11 aa     0.596630        0.848410        0.976686E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47478650     iterations=    18 aa     0.508655         1.18528        0.609744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46201957     iterations=    10 aa     0.449858        -1.52370        0.318109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77529105     iterations=    12 aa     0.329643E-02    -1.13183         1.54954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36376812     iterations=     8 aa    -0.508525        -1.50908        -1.00495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47478650     iterations=    13 aa     -1.66173       -0.915686       -0.421429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46649969     iterations=    10 aa      1.63403        -1.14366         1.36457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64187149     iterations=    12 aa    -0.813376         1.09565         2.30845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64187149     iterations=    12 aa     -2.32190        0.139229        -1.08996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47478650     iterations=    20 aa      1.45530       -0.676822        -2.07333    
guidesymopt> BEST orientation guidesym value     -21.01822800     for aa     0.2407201461E-01    -1.195792548        -1.495635106     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5176410     RMS=    0.7771717261E-02
guidesymcheck> mean and sd:         0.4439568290        0.3795714779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6945471372        1.6945471372       -3.6266446357
guidesymcheck> mean and sd:         0.4687931619        0.4776707182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.0159480614        3.5062050456       -3.8284168942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12627 E=    -119.930033224235     steps=  102 RMS= 0.77313E-02 Markov E=    -120.517641037499     t=      773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12628 E=    -120.441914229784     steps=   76 RMS= 0.78074E-02 Markov E=    -120.517641037499     t=      773.6
guidesymopt> initial guidesym value for identity orientation=    -20.22905870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06891064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22176804     iterations=     9 aa      2.45588         1.08217       -0.330242    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80589962     iterations=    15 aa     -2.76539         1.44654         1.59286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80589962     iterations=    30 aa     0.135450         2.28313        0.907751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44188536     iterations=     9 aa      1.37013        -2.39668        0.906423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42209804     iterations=     7 aa     0.324592        0.127836        -1.85794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32757139     iterations=    19 aa      1.45136       -0.258192       -0.383307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82257555     iterations=    15 aa     0.539637         1.11645        -2.31604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11199659     iterations=     8 aa     0.855026E-01    -2.28955       -0.133913    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23057418     iterations=     6 aa     0.713270        0.804596E-01     1.16019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29760388     iterations=     6 aa    -0.145869        0.799991E-03    -2.34410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24610817     iterations=     7 aa    -0.592573        0.509119E-01     1.51869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23237094     iterations=     8 aa     0.427544         1.28923        -1.37746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42209804     iterations=    12 aa     0.420401       -0.294045E-01    -2.73597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44188536     iterations=     9 aa     -2.40674       -0.782111       -0.478285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44188536     iterations=    17 aa     -1.87042        -1.61596       -0.146752    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06891064     iterations=    15 aa     -2.19145       -0.455338E-02    0.872972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36230812     iterations=    10 aa      1.54035       -0.140915        0.376647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52277963     iterations=    16 aa     -2.25985       -0.304071         2.27417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47535564     iterations=    28 aa     -2.06633        0.917600        -1.53817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52277963     iterations=     8 aa     0.499658         1.52599       -0.616294    
guidesymopt> BEST orientation guidesym value     -21.06891064     for aa     -2.191445539       -0.4553376728E-02    0.8729720022     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4419142     RMS=    0.7807430999E-02
guidesymcheck> mean and sd:         0.4713775476        0.4881030580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.9147509456        2.9147509456       -3.8167913186
guidesymcheck> mean and sd:         0.4473410444        0.4013468499 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6750249017        2.2056050397       -3.6177581426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12629 E=    -120.649709688865     steps=   69 RMS= 0.62527E-02 Markov E=    -120.441914229784     t=      773.7
guidesymopt> initial guidesym value for identity orientation=    -20.17585746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36469198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43195715     iterations=     8 aa      2.62755       -0.346544        -1.25367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68867869     iterations=    22 aa    -0.588326        -2.38365        -1.10962    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04973755     iterations=    10 aa     0.292725        -1.07490        -1.03163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02140358     iterations=    12 aa    -0.590377         2.68663        -1.88367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36469198     iterations=     7 aa    -0.138877       -0.609389E-01    -1.75553    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04973755     iterations=    11 aa    -0.449982        -1.24561        -2.09717    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04973755     iterations=     9 aa      1.09048       -0.203221        0.987662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66212613     iterations=    13 aa      1.78797       -0.817015         3.33334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38051618     iterations=     9 aa      1.40388       -0.993581E-01    -1.47735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08107251     iterations=     6 aa      2.10130        -1.57777        0.135769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17855643     iterations=    14 aa      1.25847        -1.32968         1.29806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68867869     iterations=    13 aa    -0.282284        0.956754       -0.988887    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66212613     iterations=    11 aa     -1.11820        0.432413        -1.97572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68867869     iterations=    10 aa     0.737026        -2.11815       -0.544286    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04973755     iterations=    10 aa      1.17031        0.950968E-01     1.45800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68867869     iterations=     7 aa     -1.07597       -0.606703         2.27786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25311902     iterations=     7 aa    -0.312826        -2.00837        -2.04309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13118529     iterations=    10 aa     -1.73974         2.49310        0.679888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25311902     iterations=    13 aa     -1.59074        0.194884        0.334124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17664876     iterations=    10 aa     -1.59891         2.63951       -0.743738    
guidesymopt> BEST orientation guidesym value     -21.04973755     for aa    -0.4499818620        -1.245609074        -2.097172889     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6497097     RMS=    0.6252742416E-02
guidesymcheck> mean and sd:         0.4364635267        0.3986820454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8733801057        1.8733801057       -3.6191298462
guidesymcheck> mean and sd:         0.4571123868        0.4810288725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.9846063429        3.3845964097       -3.6775639222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12630 E=    -120.650013346539     steps=   81 RMS= 0.67571E-02 Markov E=    -120.649709688865     t=      773.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12631 E=    -120.644817364023     steps=   60 RMS= 0.76170E-02 Markov E=    -120.650013346539     t=      773.8
guidesymopt> initial guidesym value for identity orientation=    -20.16237338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36987996    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44510086     iterations=     9 aa    -0.138838         2.27171        0.465815    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27475679     iterations=     6 aa     0.102303        0.710684         1.01298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31266757     iterations=     6 aa    -0.406688         1.52857       -0.171530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36987996     iterations=    10 aa      3.08619       -0.454982       -0.204954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09473990     iterations=    13 aa    -0.472337       -0.191550        -1.01477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26183919     iterations=     7 aa     -1.05434       -0.728783        0.888867    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05917001     iterations=    12 aa    -0.828176         1.96190       -0.529452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16751042     iterations=    11 aa      2.08250       -0.593082         1.96542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68742933     iterations=    12 aa    -0.814394        0.522711        0.324855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27690916     iterations=    18 aa      1.12901         1.59259         1.93374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27475679     iterations=    11 aa     0.843611       -0.395028        -2.53725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68742933     iterations=     9 aa     0.541910         1.13011        -2.29155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25593321     iterations=    15 aa     0.440150       -0.240547E-01    -2.80095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30803991     iterations=    11 aa     0.142004         1.38365        -2.20464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36987996     iterations=    16 aa      2.96133        0.809250       -0.175263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07259724     iterations=     8 aa      1.72659        -1.96866       -0.101187E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34361946     iterations=    21 aa     -1.42683        0.231878        -1.59464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26183919     iterations=    14 aa     -1.17899       -0.389621        0.395733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32358140     iterations=     6 aa    -0.345454         2.09684        -1.33374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37865111     iterations=    10 aa    -0.354382         1.41675         1.73351    
guidesymopt> BEST orientation guidesym value     -21.05917001     for aa    -0.8281764825         1.961902842       -0.5294520371     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6448174     RMS=    0.7617018990E-02
guidesymcheck> mean and sd:         0.4552063793        0.4745496503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.9434738734        2.9434738734       -3.6766938173
guidesymcheck> mean and sd:         0.4348770616        0.3924030230 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8244208130        2.2280252624       -3.6232695640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12632 E=    -120.650538407120     steps=   64 RMS= 0.37849E-02 Markov E=    -120.644817364023     t=      773.9
guidesymopt> initial guidesym value for identity orientation=    -20.16906035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35597411    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65854856     iterations=     8 aa    -0.986857       -0.145624E-01    -1.44261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30999304     iterations=    15 aa     -1.02647        0.335576        0.192083    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68752889     iterations=    14 aa      2.27845       -0.195897        0.727613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35597411     iterations=    14 aa     0.410223E-01   -0.135460         1.16175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30310802     iterations=    11 aa     -1.56026        0.733104         1.18314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00614857     iterations=    10 aa      1.77311       -0.815816        -1.34301    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68752889     iterations=    18 aa     0.237130         1.10894        -1.88265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26971142     iterations=    12 aa      3.07201       -0.519588        0.483636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31393417     iterations=     8 aa      1.83858       -0.386059         1.97755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19112278     iterations=    22 aa      1.65934       -0.238419       -0.226150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28416652     iterations=    10 aa    -0.985940        0.988458        -1.49910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27446820     iterations=    12 aa     0.828169        -2.48956        0.792391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27446820     iterations=    12 aa     -1.58317        -1.85060       -0.633618E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65854856     iterations=    17 aa     -1.01463        0.743223        -2.59049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65854856     iterations=    22 aa     -1.04095        0.352161        -2.05842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19726045     iterations=    14 aa     -1.52277       -0.361380        0.527087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17902286     iterations=     9 aa      1.10707         1.12950        -1.05589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26971142     iterations=     7 aa     0.158544        0.270659       -0.645430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58829472     iterations=    14 aa     -2.38791        0.601701        -1.16637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30999304     iterations=    17 aa     -1.10456        0.253892E-01    0.718627    
guidesymopt> BEST orientation guidesym value     -20.68752889     for aa     0.2371298074         1.108941072        -1.882645516     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6505384     RMS=    0.3784910712E-02
guidesymcheck> mean and sd:         0.4584735874        0.3428051027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5876552163        1.5876552163       -3.3701446799
guidesymcheck> mean and sd:         0.4650999426        0.3744572501 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.6070346703        1.8998345558       -3.6133515507
      33        1.7327149633        2.6817839533       -3.3781371048
guidesymcheck> suggest replacing atom       33 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12633 E=     -119.0822641931 steps=   65 RMS= 0.76124E-02                               t=      774.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12634 E=     -119.3017999739 steps=   51 RMS= 0.74031E-02                               t=      774.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12635 E=    -119.518813890579     steps=  119 RMS= 0.69881E-02 Markov E=    -120.650538407120     t=      774.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12636 E=    -120.359732717081     steps=  103 RMS= 0.48907E-02 Markov E=    -120.650538407120     t=      774.1
guidesymopt> initial guidesym value for identity orientation=    -20.45206210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56000759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77268015     iterations=     8 aa    -0.515056E-01   -0.966558         1.36208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41952920     iterations=    10 aa    -0.626663         1.55445        0.461266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37020680     iterations=    11 aa    -0.916862E-01     1.31690        0.230139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36864683     iterations=    11 aa     0.114546         1.55192       -0.688035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41952920     iterations=    15 aa    -0.119262         1.65121       -0.104397E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31231935     iterations=    16 aa     0.766398        -2.79004       -0.107564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44527918     iterations=     9 aa     0.818474         2.02832         1.35955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35881947     iterations=     8 aa      2.29743         1.43474       -0.225470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56921850     iterations=     7 aa      1.33758        -2.36053        0.910301    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99947422     iterations=    12 aa     0.707898         1.12351        -2.49244    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01260489     iterations=    10 aa     -2.21137       -0.881586         1.22184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23380594     iterations=     8 aa      2.36664         1.59533       -0.930303    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01260489     iterations=    20 aa      1.17775        0.444610         1.91290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36864683     iterations=    10 aa     0.879733        -1.37816        0.322497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72014475     iterations=    12 aa     -2.27513       -0.668063E-01   -0.989143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55754747     iterations=    12 aa     0.747770        -1.37855         2.06872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99947422     iterations=    11 aa      2.33411        0.344743        0.959831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72014475     iterations=    14 aa    -0.307793         1.15610         1.68706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99947422     iterations=    10 aa      2.21457         1.28618         1.28139    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01260489     iterations=    13 aa     -2.13935        0.332838        0.663074    
guidesymopt> BEST orientation guidesym value     -21.01260489     for aa      1.177750052        0.4446101837         1.912895734     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3597327     RMS=    0.4890700588E-02
guidesymcheck> mean and sd:         0.4379382236        0.3445743220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6455391211        1.6455391211       -3.5471958269
guidesymcheck> mean and sd:         0.4418619895        0.4273806811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.7992394791        3.2213052488       -3.6927500219
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12637 E=    -119.498335397482     steps=  114 RMS= 0.65018E-02 Markov E=    -120.359732717081     t=      774.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12638 E=    -120.449773263876     steps=   82 RMS= 0.52786E-02 Markov E=    -120.359732717081     t=      774.3
guidesymopt> initial guidesym value for identity orientation=    -20.20946990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03936832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42325999     iterations=    12 aa     -2.25301       -0.119131        -2.23812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61865681     iterations=    14 aa    -0.783947        -1.98583        0.350516    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03936832     iterations=    16 aa    -0.421473        -1.26637        -2.07221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33597793     iterations=    16 aa     -3.17746        0.459806E-01    0.194115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23213296     iterations=     8 aa      2.74860        0.307930       -0.498700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07558092     iterations=     9 aa    -0.282271         3.15706        0.582393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07558092     iterations=     7 aa      2.00025         2.08465        0.438647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61865681     iterations=    19 aa      1.10702        -2.16436         1.24760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07533603     iterations=     8 aa     -1.29276        -2.01670       -0.756094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82382969     iterations=    10 aa     -1.07414       -0.659327         2.31511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36215807     iterations=    27 aa    -0.958356         1.72386        -1.71448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61865681     iterations=     7 aa     -1.69325        -1.29064       -0.294577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41635441     iterations=    11 aa    -0.666341        -2.56890         1.95195    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03936832     iterations=    14 aa    -0.386123         2.14148       -0.807566    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03936832     iterations=     9 aa      1.16972        0.384818E-01     1.34362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82382969     iterations=    18 aa    -0.197708        -2.36781       -0.987237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78410511     iterations=    12 aa    -0.795042       -0.588889       -0.149391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33597793     iterations=     8 aa     -2.55828        -2.00290        0.111434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33597793     iterations=    15 aa    -0.102189       -0.880587E-01    -1.02329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61865681     iterations=    10 aa     0.578945        0.848785        0.132804    
guidesymopt> BEST orientation guidesym value     -21.03936832     for aa     0.9191858761       -0.5611263148        0.3060267400     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4497733     RMS=    0.5278579045E-02
guidesymcheck> mean and sd:         0.4532645748        0.4046214601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7237535269        1.7237535269       -3.6471568824
guidesymcheck> mean and sd:         0.4716654927        0.4909425132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.0073412081        3.4509745045       -3.8359047102
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12639 E=    -119.753465000430     steps=   79 RMS= 0.78269E-02 Markov E=    -120.449773263876     t=      774.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12640 E=    -120.124037522116     steps=   81 RMS= 0.53465E-02 Markov E=    -120.449773263876     t=      774.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12641 E=    -119.791613221268     steps=  104 RMS= 0.79757E-02 Markov E=    -120.449773263876     t=      774.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12642 E=    -119.671825265226     steps=  185 RMS= 0.64661E-02 Markov E=    -120.449773263876     t=      774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12643 E=    -119.268901426455     steps=  121 RMS= 0.76291E-02 Markov E=    -120.449773263876     t=      774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12644 E=    -119.491449520243     steps=   75 RMS= 0.78917E-02 Markov E=    -120.449773263876     t=      774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12645 E=    -119.662270211086     steps=  110 RMS= 0.62024E-02 Markov E=    -120.449773263876     t=      774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12646 E=    -120.373723220187     steps=   65 RMS= 0.58940E-02 Markov E=    -120.449773263876     t=      774.8
guidesymopt> initial guidesym value for identity orientation=    -20.27313745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38282357    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50299415     iterations=    17 aa     0.455427        -1.42375         1.81482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38576993     iterations=     9 aa    -0.396781        0.138256         3.10744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30697952     iterations=    16 aa     -1.30061         1.11016        0.855590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27418617     iterations=     6 aa     -1.59268        -2.30668        0.268824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19200593     iterations=    11 aa      1.66504         2.05233       -0.308450    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04418796     iterations=    13 aa     -1.30303         1.63001       -0.237093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65522956     iterations=    19 aa     -1.08025        0.817381        -2.45905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90536686     iterations=    10 aa     -1.09755       -0.223585         1.78758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90536686     iterations=    19 aa      1.13463        -1.87938       -0.280320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51170591     iterations=    18 aa     0.780787       -0.245201        -2.34035    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04418796     iterations=     9 aa     -1.56234        -2.33655         1.64286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43215346     iterations=    12 aa     -1.02039       -0.316639        -1.76457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50299415     iterations=    10 aa    -0.467773         2.07296         1.28540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63366632     iterations=    11 aa     -2.23658         1.86747         1.37469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65449407     iterations=    11 aa     -2.35974        0.487314        -1.21561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26602882     iterations=    11 aa    -0.164727        -1.73758        0.979313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24287829     iterations=     7 aa      2.61879       -0.464198        0.454021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50299415     iterations=    22 aa     -2.33132         1.46932         1.95570    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04418796     iterations=     8 aa     -2.21176       -0.726768         1.16658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51170591     iterations=    13 aa     -2.55233       -0.524962       -0.560919    
guidesymopt> BEST orientation guidesym value     -21.04418796     for aa     -1.303029092         1.630012890       -0.2370931564     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3737232     RMS=    0.5894033398E-02
guidesymcheck> mean and sd:         0.4953612716        0.4916345803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.9013592906        2.9013592906       -3.8082584420
guidesymcheck> mean and sd:         0.4584231386        0.3864475854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12647 E=    -119.462540706944     steps=   96 RMS= 0.78283E-02 Markov E=    -120.373723220187     t=      774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12648 E=    -119.810456054194     steps=  118 RMS= 0.63430E-02 Markov E=    -120.373723220187     t=      774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12649 E=    -120.373599152329     steps=   58 RMS= 0.58494E-02 Markov E=    -120.373723220187     t=      775.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12650 E=    -119.172570390804     steps=  196 RMS= 0.72176E-02 Markov E=    -120.373599152329     t=      775.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12651 E=    -120.521788052369     steps=   72 RMS= 0.75951E-02 Markov E=    -120.373599152329     t=      775.1
guidesymopt> initial guidesym value for identity orientation=    -20.32995756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04936782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48741191     iterations=     8 aa     -2.06798        0.235416        -1.22925    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62148178     iterations=    12 aa      1.22691        -2.13396         1.28281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36662516     iterations=    14 aa    -0.370878       -0.200543         2.91382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18289105     iterations=    12 aa     0.649904       -0.336695         1.46031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25072928     iterations=    10 aa    -0.262414         1.22716       -0.466094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62148178     iterations=    28 aa     -2.36187        0.458115        -1.20001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91531006     iterations=    11 aa     -1.08773       -0.247616         1.77433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60615401     iterations=    10 aa     -2.41294       -0.767296       -0.503103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91531006     iterations=    18 aa      1.64736         2.40595         1.49866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76436879     iterations=    14 aa    -0.151572        -1.03853         1.24791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60595573     iterations=    12 aa     0.134619        -1.39417         1.46854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60615401     iterations=     9 aa      2.13600        -1.97929         1.02817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23350527     iterations=    11 aa      1.87856       -0.754493         2.05201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36359526     iterations=    10 aa    -0.571434        -1.31911         1.69710    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04936782     iterations=    13 aa     0.867604       -0.632860        0.144597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44514171     iterations=    11 aa     0.552071        -2.83797        0.182141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50453048     iterations=     7 aa     -1.09149        -2.24304         1.79349    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04936782     iterations=    13 aa     -1.77621        -2.02174         1.60000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43185564     iterations=     8 aa     -1.70084         1.82983         1.08780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10997210     iterations=    12 aa     0.600278        -1.26400        -2.44231    
guidesymopt> BEST orientation guidesym value     -21.04936782     for aa     -1.776210708        -2.021740023         1.600001204     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5217881     RMS=    0.7595115251E-02
guidesymcheck> mean and sd:         0.4628081335        0.4605880216 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.8677809400        2.8677809400       -3.8265061443
guidesymcheck> mean and sd:         0.4446079468        0.3680196387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12652 E=    -119.974263877175     steps=   99 RMS= 0.69365E-02 Markov E=    -120.521788052369     t=      775.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12653 E=    -119.406332731286     steps=   81 RMS= 0.55244E-02 Markov E=    -120.521788052369     t=      775.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12654 E=    -120.354191393915     steps=   78 RMS= 0.63503E-02 Markov E=    -120.521788052369     t=      775.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12655 E=    -120.516976341668     steps=   74 RMS= 0.77854E-02 Markov E=    -120.521788052369     t=      775.3
guidesymopt> initial guidesym value for identity orientation=    -20.31943456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04685771    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77771136     iterations=    20 aa     0.197563         2.28077        0.831942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45377441     iterations=    16 aa     -1.36405        -1.34859        -1.05247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61165716     iterations=    14 aa     -2.02335         1.99173        -1.58153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61165716     iterations=     7 aa     -1.52263        -1.48071       -0.157639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10289895     iterations=     7 aa     0.899162       -0.783687        -1.75036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59268389     iterations=     8 aa    -0.460817        -1.18193        0.654791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60533142     iterations=    14 aa     0.348012        0.586137        0.243510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77771136     iterations=     8 aa    -0.781860       -0.595446       -0.157618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92783229     iterations=    16 aa     -1.14454        -2.31190        -1.28211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29375130     iterations=     7 aa     0.507935         2.02753         2.05834    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61165716     iterations=     9 aa     -2.33264         1.01185        -1.37822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40431984     iterations=    13 aa     -1.57419       -0.398703        0.259756E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40431984     iterations=    11 aa    -0.847235         1.93876        -1.97375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49674328     iterations=     8 aa      1.27800       -0.298505E-01    0.635887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40915706     iterations=     9 aa     -1.81705        -2.70995        0.508914E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37015973     iterations=     9 aa     0.260035        -2.56793        -1.86725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60533142     iterations=    11 aa     0.906576E-01    0.706533         1.02661    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37039737     iterations=    12 aa     0.209891         1.54885       -0.879270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37015973     iterations=     9 aa     0.779724        -2.24318        -1.68634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92783229     iterations=    13 aa     0.590560        -2.17818       -0.620873    
guidesymopt> BEST orientation guidesym value     -21.04685771     for aa     0.2294092085        -1.123209825        -1.186429952     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5169763     RMS=    0.7785350390E-02
guidesymcheck> mean and sd:         0.4438361466        0.3688905890 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4622040897        0.4606834829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.8615879448        3.3827896394       -3.8274770027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12656 E=    -120.522028605534     steps=   48 RMS= 0.77736E-02 Markov E=    -120.516976341668     t=      775.4
guidesymopt> initial guidesym value for identity orientation=    -20.33444801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05045947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91480246     iterations=    20 aa    -0.977772        0.211941        0.984743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36934356     iterations=     9 aa    -0.984686E-01    0.270491       -0.489724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78036599     iterations=    20 aa    -0.857878       -0.494420       -0.388331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78036599     iterations=    11 aa    -0.956815       -0.321701       -0.751545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50487114     iterations=     9 aa    -0.889037         1.80633       -0.958650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63071133     iterations=     8 aa     0.102199E-01     1.09683         1.19246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15818201     iterations=     7 aa     -1.98346        0.346085       -0.810734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91480246     iterations=    17 aa      1.41659        -1.66799       -0.133421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61660603     iterations=    15 aa     -2.65242        0.257964       -0.798407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28834569     iterations=    12 aa     -1.48016        0.357455        -1.09493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61660603     iterations=    10 aa     -1.93396        -1.53847       -0.205974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15818201     iterations=     6 aa     -1.84442         1.13448        -1.26553    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05045947     iterations=    15 aa     -1.95556        -1.67376         1.51310    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05045947     iterations=    12 aa      1.20388        0.402033         1.83212    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05045947     iterations=    13 aa     -1.81260        -1.95818         1.58595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61660603     iterations=    12 aa     0.458206        0.505441       -0.143873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38580296     iterations=    21 aa      1.68777       -0.608280         1.20171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44340459     iterations=    15 aa     -1.61540       -0.184240       -0.175655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48008867     iterations=    11 aa     0.142926         1.56282       -0.284593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63071133     iterations=    18 aa    -0.514148         1.12941         1.96014    
guidesymopt> BEST orientation guidesym value     -21.05045947     for aa     0.2578301629        -1.112303115        -1.135550698     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5220286     RMS=    0.7773569721E-02
guidesymcheck> mean and sd:         0.4438744026        0.3686181059 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4625556628        0.4611504354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.8730111671        3.3991389190       -3.8276286903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12657 E=    -120.075401535264     steps=   86 RMS= 0.54808E-02 Markov E=    -120.522028605534     t=      775.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12658 E=    -120.070872937195     steps=  108 RMS= 0.79370E-02 Markov E=    -120.522028605534     t=      775.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12659 E=    -120.175476872793     steps=  100 RMS= 0.69114E-02 Markov E=    -120.522028605534     t=      775.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12660 E=    -119.915208654475     steps=  123 RMS= 0.63335E-02 Markov E=    -120.522028605534     t=      775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12661 E=    -120.269164586803     steps=  117 RMS= 0.73589E-02 Markov E=    -120.522028605534     t=      775.8
guidesymopt> initial guidesym value for identity orientation=    -20.09897009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81941834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81941834     iterations=    17 aa     -2.17618        0.101217        0.816414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62375756     iterations=    19 aa     -1.08348        0.136692        -1.58093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22140191     iterations=     8 aa     0.316550E-02    0.540127        -1.21092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15009763     iterations=    11 aa     -2.63095         1.11000       -0.554872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20845419     iterations=    12 aa     0.958045E-01     2.15007        -2.18601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62375756     iterations=    22 aa    -0.775578       -0.583452       -0.176869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35829436     iterations=    14 aa    -0.695551         1.10209         2.21184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31239873     iterations=    10 aa     -1.07534        -1.15692        -1.34683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28272783     iterations=    12 aa    -0.668560         1.44421        0.562071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20845419     iterations=    14 aa     -1.50018       -0.548010        0.701594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10978695     iterations=    11 aa     0.604688         1.60493        -1.11132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53741347     iterations=    11 aa     0.639043         1.02814        -2.60328    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81941834     iterations=     9 aa     -1.08799         1.78362       -0.359796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41669393     iterations=     8 aa     -1.30203         1.33099         2.44667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13140952     iterations=     7 aa     0.708943E-01   -0.475235E-01     2.53877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27896497     iterations=     7 aa    -0.417297        -1.60454       -0.306238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15163605     iterations=    13 aa     -1.07368        -2.60844       -0.384505E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02393173     iterations=    12 aa     -2.10872         1.45406        0.431499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35829436     iterations=    11 aa     0.761591        0.680332       -0.299385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62375756     iterations=    10 aa     0.914845        -1.09551         2.70842    
guidesymopt> BEST orientation guidesym value     -20.81941834     for aa     -1.087993675         1.783623954       -0.3597964050     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2691646     RMS=    0.7358855049E-02
guidesymcheck> mean and sd:         0.4790866593        0.4952857198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.3205789135        3.3205789135       -3.8439197054
guidesymcheck> mean and sd:         0.4471278306        0.3818777741 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8181654034        2.2085313635       -3.6251721591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12662 E=    -120.343726929055     steps=   95 RMS= 0.75471E-02 Markov E=    -120.269164586803     t=      775.8
guidesymopt> initial guidesym value for identity orientation=    -20.18467907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04541015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56762132     iterations=    10 aa    -0.866825         2.32700         1.30143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23506501     iterations=     7 aa     -1.10408         1.24885        0.595679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48884165     iterations=    17 aa     -2.27351       -0.105310       -0.990342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26648410     iterations=     8 aa      1.46591        0.345451        0.187378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07310054     iterations=    11 aa    -0.373376       -0.921361E-01    0.721013    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04541015     iterations=    25 aa     -2.22506       -0.210025        0.950651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11283902     iterations=     8 aa    -0.823657         1.77407        0.286775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34315567     iterations=    21 aa    -0.711920        -1.47657       -0.838690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67079786     iterations=    12 aa     -1.03228       -0.494102         1.94011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23447837     iterations=    25 aa    -0.220267        -1.79318       -0.132229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29542826     iterations=    10 aa     0.172993       -0.910077E-01     3.08654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53874116     iterations=     8 aa      2.05393       -0.118670        -1.13460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48884165     iterations=     9 aa      1.03867        0.353116        -1.04932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67079786     iterations=    12 aa    -0.156850         1.04406        -1.47075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48884165     iterations=    17 aa      1.35710        -2.07330         1.34461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67079786     iterations=     9 aa    -0.669373E-01     1.07931        -1.62745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14084858     iterations=     8 aa      2.80541       -0.158935       -0.594315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54009965     iterations=    11 aa     -1.82719        -1.73089       -0.858327E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29542826     iterations=    16 aa      2.39034         1.85654       -0.834560E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48884165     iterations=    11 aa    -0.177409         1.14219         1.46976    
guidesymopt> BEST orientation guidesym value     -21.04541015     for aa     -2.225059246       -0.2100248005        0.9506511698     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3437269     RMS=    0.7547100241E-02
guidesymcheck> mean and sd:         0.4751420862        0.5163159347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.2792612911        3.2792612911       -3.8185560287
guidesymcheck> mean and sd:         0.4512715868        0.3979129051 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12663 E=    -120.328874169872     steps=   65 RMS= 0.77919E-02 Markov E=    -120.343726929055     t=      775.9
guidesymopt> initial guidesym value for identity orientation=    -20.18602131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42298683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30513728     iterations=     7 aa    -0.131660       -0.308032E-01    -1.70730    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42298683     iterations=    10 aa     0.685183       -0.414292         1.24437    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41226273     iterations=    13 aa      1.26073        -1.14288         1.13869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52521000     iterations=    13 aa      1.40281         1.78673        0.150070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30513728     iterations=    22 aa    -0.161013        0.519263E-01    -2.78864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17124181     iterations=    10 aa     -1.59324         1.81416        -1.25857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33299270     iterations=    14 aa     0.201566         1.99886        -2.04311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44548336     iterations=    14 aa     0.149820        0.241782       -0.991316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49726641     iterations=    15 aa    -0.683878         1.34247         2.00348    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82736870     iterations=    13 aa     -1.21411        -2.16710        -1.48892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33299270     iterations=    11 aa      1.32181         1.35029         1.61616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49544197     iterations=    12 aa     -2.30760        0.120182        -1.09714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41226273     iterations=    10 aa     -1.51417        0.907174         1.43285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49726641     iterations=    14 aa     -2.15707        0.403848        -1.32115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62037072     iterations=    10 aa     -1.08204        0.520332        -1.97341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48088828     iterations=     8 aa      1.05555        -1.22217        -1.42173    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02051414     iterations=    15 aa      1.02995       -0.343515        0.700359    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02051414     iterations=    10 aa     0.338158        -1.05938       -0.994223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02158471     iterations=     8 aa     0.101949       -0.574421        0.661750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41226273     iterations=     5 aa      1.22880         1.23110        -1.34961    
guidesymopt> BEST orientation guidesym value     -21.02051414     for aa     0.3381583624        -1.059381728       -0.9942227284     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3288742     RMS=    0.7791925167E-02
guidesymcheck> mean and sd:         0.4428871900        0.4035933577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8866388874        1.8866388874       -3.5172312633
guidesymcheck> mean and sd:         0.4786375699        0.4808346677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.7432771463        3.2827634497       -3.8022091533
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12664 E=    -120.334602749496     steps=   62 RMS= 0.55874E-02 Markov E=    -120.328874169872     t=      776.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.18705242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42769273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24628539     iterations=     8 aa    -0.114327       -0.836519       -0.480890    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00905617     iterations=     9 aa     0.768842         2.45257       -0.114764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28038917     iterations=    12 aa      2.96032        0.793465       -0.134252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28038917     iterations=    10 aa    -0.159713        0.570889E-01    -2.94529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61701403     iterations=    14 aa      2.24014       -0.322033       -0.739555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47234478     iterations=    13 aa      1.43129       -0.555838        -2.06337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08285327     iterations=    12 aa     -1.10846        0.204238         2.86033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47234478     iterations=    11 aa      1.18759        0.438954       -0.862639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24628539     iterations=    17 aa     -1.24684       -0.176733        -2.83617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61701403     iterations=    10 aa     -1.04094        0.233332        -1.34794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28038917     iterations=     9 aa      1.66490         2.52937       -0.247334E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82028309     iterations=    19 aa      2.05706       -0.450178        0.657465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47234478     iterations=    13 aa     -2.09742         1.13495        -1.62531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47234478     iterations=    14 aa     0.508496        -2.08384         1.22805    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82028309     iterations=    11 aa     0.242423        -2.14460       -0.864271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60619908     iterations=    13 aa    -0.909234       -0.405891       -0.421783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28038917     iterations=    18 aa      2.91009        -1.15064       -0.179028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61701403     iterations=    11 aa      1.09044        -2.67216        -1.52415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61701403     iterations=    12 aa    -0.919133        0.896387        -2.31649    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82028309     iterations=    14 aa      2.20505        0.287756         1.05161    
guidesymopt> BEST orientation guidesym value     -20.82028309     for aa      2.057061737       -0.4501780927        0.6574653812     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3346027     RMS=    0.5587391154E-02
guidesymcheck> mean and sd:         0.4656101761        0.3427692521 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4531783167        0.3349814963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5267228054        2.1568530461       -3.4280455507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12665 E=    -119.568730312160     steps=  119 RMS= 0.71145E-02 Markov E=    -120.334602749496     t=      776.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12666 E=    -119.160025042407     steps=  104 RMS= 0.76600E-02 Markov E=    -120.334602749496     t=      776.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12667 E=    -120.424844316594     steps=  101 RMS= 0.69969E-02 Markov E=    -120.334602749496     t=      776.2
guidesymopt> initial guidesym value for identity orientation=    -20.13615378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43843685    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80741632     iterations=    11 aa     0.912797         1.08400        -2.67690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40844556     iterations=    13 aa    -0.573139        -2.15849         1.85455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38209639     iterations=    12 aa     0.717224        -1.77211        -1.95367    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29296919     iterations=    18 aa    -0.822285        -1.62240       -0.643707    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40844556     iterations=    17 aa     -1.61201       -0.813677        0.786314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43843685     iterations=    14 aa     -2.49513        0.451444        0.685556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53586285     iterations=    12 aa     0.224071         1.04910        0.822160    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80741632     iterations=    13 aa     -2.14439        -1.88049        -1.50109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53586285     iterations=    22 aa     0.814650        0.658282       -0.412124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14405360     iterations=    11 aa    -0.720535        -1.39411       -0.390345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30148390     iterations=    14 aa     -1.82940       -0.812031        0.828738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53586285     iterations=    23 aa      1.26055       -0.572715        -2.35270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20328059     iterations=     8 aa     -2.84558       -0.525863         1.24521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40654178     iterations=    14 aa     -1.27484        -2.14236        0.123304    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80741632     iterations=    13 aa     0.796258         1.10583        -2.55421    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88980209     iterations=    19 aa      1.17801        0.293526         1.74213    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53586285     iterations=    20 aa     -2.30193        0.243331E-01    -1.04529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53586285     iterations=    18 aa     0.404561        -2.23388        0.969758    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88980209     iterations=    19 aa      1.16995        0.199973         1.61172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58759698     iterations=    36 aa      1.65382        -2.21032        -1.54292    
guidesymopt> BEST orientation guidesym value     -20.88980209     for aa      1.169945076        0.1999732792         1.611721527     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4248443     RMS=    0.6996925601E-02
guidesymcheck> mean and sd:         0.4413821591        0.3570768323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5985645751        1.5985645751       -3.4486810268
guidesymcheck> mean and sd:         0.4684893207        0.4254891830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.4684987297        3.2168495502       -3.7441677441
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12668 E=    -120.397563107671     steps=  126 RMS= 0.77768E-02 Markov E=    -120.424844316594     t=      776.3
guidesymopt> initial guidesym value for identity orientation=    -20.22133333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43868078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82724312     iterations=    17 aa      1.78798         2.21814         1.49881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28377773     iterations=     9 aa    -0.615625         1.21454        0.508693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53406728     iterations=    14 aa     0.753922        0.535672E-01    -1.59172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69820084     iterations=    18 aa    -0.538407         1.16138         1.96422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69820084     iterations=    13 aa     -1.89109       -0.976351       -0.508982    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06169316     iterations=    28 aa    -0.557879        -1.17411        -2.29787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24483790     iterations=    10 aa      2.05560        -1.48028         1.02565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30387054     iterations=    10 aa    -0.204942         1.34415        0.245757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71312378     iterations=     9 aa      2.25732       -0.198696       -0.850239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59771769     iterations=    12 aa     -1.34334        0.178488E-01    -1.53262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00832550     iterations=     5 aa    -0.279532       -0.543661       -0.595922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43868078     iterations=    11 aa      2.95129        0.634689       -0.147982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82724312     iterations=    13 aa     0.397990         1.13345        -2.07411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69820084     iterations=    13 aa     0.731998        0.761240       -0.171739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05332329     iterations=    18 aa     -1.99625         1.01625        0.275814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71312378     iterations=    17 aa     0.127000        -1.17942         1.83158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71312378     iterations=    17 aa    -0.998986         1.01711        -2.57291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42154357     iterations=    13 aa     -1.45359        -1.12642       -0.156261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33017070     iterations=    16 aa     0.968979E-02    0.208792        -1.39729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82724312     iterations=    18 aa      2.21278         1.32018         1.31052    
guidesymopt> BEST orientation guidesym value     -21.06169316     for aa    -0.5578786698        -1.174112240        -2.297870053     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3975631     RMS=    0.7776791171E-02
guidesymcheck> mean and sd:         0.4204750759        0.3355770196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8092949193        1.8092949193       -3.4380235312
guidesymcheck> mean and sd:         0.4190587818        0.3587864979 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5310535232        2.0254680891       -3.5930639315
      28        2.2060903526        2.8777640958       -3.7354189213
guidesymcheck> suggest replacing atom       28 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12669 E=     -118.9487295770 steps=   97 RMS= 0.78203E-02                               t=      776.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12670 E=     -119.0235267792 steps=   61 RMS= 0.65225E-02                               t=      776.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12671 E=    -118.167670859811     steps=  123 RMS= 0.79907E-02 Markov E=    -120.397563107671     t=      776.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12672 E=    -119.664973477522     steps=   96 RMS= 0.65248E-02 Markov E=    -120.397563107671     t=      776.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12673 E=    -118.947781919460     steps=  169 RMS= 0.72368E-02 Markov E=    -120.397563107671     t=      776.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12674 E=    -120.433132692999     steps=   86 RMS= 0.55987E-02 Markov E=    -120.397563107671     t=      776.7
guidesymopt> initial guidesym value for identity orientation=    -20.18344946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36351324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36351324     iterations=    18 aa    -0.174808        0.273109E-01    -1.85179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96920136     iterations=    11 aa     0.229290        0.677998         2.77061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26428690     iterations=     9 aa    -0.855556         1.23145        0.263643    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46825500     iterations=    28 aa      1.20617       -0.892774        -2.70347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25371512     iterations=    10 aa      1.32120        0.844868        -1.59403    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01560151     iterations=    11 aa     -2.23030        -1.24350         1.25953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44595908     iterations=     9 aa     -1.33175        -2.08709        0.760839E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67079112     iterations=    14 aa      1.41032         1.63293        0.241639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51558311     iterations=    12 aa      1.28800         1.01067         1.06488    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26428690     iterations=     7 aa      1.23838        -1.13614        0.584042    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01560151     iterations=    11 aa      2.06121         1.96326        -1.47708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85846921     iterations=    10 aa    -0.859002E-01    -2.34621       -0.922692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85846921     iterations=    18 aa    -0.991766        0.195773         1.02884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46825500     iterations=    10 aa    -0.429938E-01     1.09436         1.27881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51558311     iterations=    11 aa     -1.25104         1.20096        -1.14294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34104950     iterations=     7 aa      1.47436        -2.39428        0.132907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26428690     iterations=    13 aa      1.90114       -0.160260         1.52615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36351324     iterations=     8 aa    -0.244751         3.02908        0.178890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24642392     iterations=     7 aa     -1.67927         1.79744         1.11224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18751518     iterations=     7 aa     -1.72719        0.254238         1.88979    
guidesymopt> BEST orientation guidesym value     -21.01560151     for aa      2.061208435         1.963258068        -1.477080516     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4331327     RMS=    0.5598735569E-02
guidesymcheck> mean and sd:         0.4005583164        0.3456180330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0426030396        2.0426030396       -3.7509621831
guidesymcheck> mean and sd:         0.4021440989        0.3338556183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8209428035        2.2128127903       -3.4586367282
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12675 E=    -119.945673364212     steps=  116 RMS= 0.78711E-02 Markov E=    -120.433132692999     t=      776.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12676 E=    -120.170639565604     steps=  117 RMS= 0.75522E-02 Markov E=    -120.433132692999     t=      776.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12677 E=    -119.800930840394     steps=   93 RMS= 0.57897E-02 Markov E=    -120.433132692999     t=      776.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12678 E=    -120.432651977704     steps=   90 RMS= 0.71963E-02 Markov E=    -120.433132692999     t=      777.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12679 E=    -120.170446390740     steps=  110 RMS= 0.74359E-02 Markov E=    -120.432651977704     t=      777.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12680 E=    -119.735580480357     steps=   89 RMS= 0.64485E-02 Markov E=    -120.432651977704     t=      777.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12681 E=    -120.466532931960     steps=   86 RMS= 0.56305E-02 Markov E=    -120.432651977704     t=      777.2
guidesymopt> initial guidesym value for identity orientation=    -20.05171179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42378182    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51789757     iterations=     7 aa      1.42408        0.699497        0.738021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37671371     iterations=    24 aa     -1.33513        -1.60806        0.290318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21072433     iterations=    17 aa     -1.43734        0.616213         1.91363    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07624658     iterations=    12 aa     -2.35589       -0.562420         1.02046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01909045     iterations=    13 aa    -0.680114        -2.97260        0.734754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51789757     iterations=    10 aa     -1.59879       -0.130815        0.143829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42378182     iterations=    27 aa     -1.75175         3.04023       -0.164048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71400158     iterations=    13 aa      2.10772        0.172550        -1.09159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43588747     iterations=     8 aa     0.607839        0.659791       -0.267847    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07624658     iterations=    16 aa    -0.836011        -1.07526        -2.66950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43588747     iterations=     8 aa     0.528039        0.721795       -0.574596E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19471746     iterations=     8 aa      1.94469       -0.684419         2.12575    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07624658     iterations=    18 aa    -0.537160        -1.10742        -2.31897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86376553     iterations=     8 aa     0.998783         1.07658        -2.72370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42378182     iterations=    10 aa    -0.170666        0.344615        0.357548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00907681     iterations=     8 aa    -0.154155        0.540577        -2.15376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37671371     iterations=     7 aa     -2.05287       -0.503853       -0.483764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42378182     iterations=    14 aa    -0.326260        0.247963         1.26756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08440211     iterations=    16 aa     -1.70593         1.14246       -0.562601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42378182     iterations=    17 aa     0.139448        0.383946        -1.23826    
guidesymopt> BEST orientation guidesym value     -21.07624658     for aa    -0.5371601514        -1.107422576        -2.318968313     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4665329     RMS=    0.5630462687E-02
guidesymcheck> mean and sd:         0.3951786672        0.3356520073 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7981126534        1.7981126534       -3.3982515423
guidesymcheck> mean and sd:         0.4062109251        0.3621870916 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6601830732        2.5468464522       -3.7331862067
      40        1.7138586147        2.0445676006       -3.6050026741
guidesymcheck> suggest replacing atom       40 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12682 E=     -119.6989825153 steps=   74 RMS= 0.70533E-02                               t=      777.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12683 E=     -118.8852773966 steps=   97 RMS= 0.79037E-02                               t=      777.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12684 E=    -118.716612659683     steps=  114 RMS= 0.66242E-02 Markov E=    -120.466532931960     t=      777.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12685 E=    -120.391399624795     steps=   66 RMS= 0.61291E-02 Markov E=    -120.466532931960     t=      777.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12686 E=    -119.295024328500     steps=  167 RMS= 0.49687E-02 Markov E=    -120.466532931960     t=      777.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12687 E=    -120.124386667625     steps=  151 RMS= 0.56928E-02 Markov E=    -120.466532931960     t=      777.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12688 E=    -120.032574295871     steps=   72 RMS= 0.76527E-02 Markov E=    -120.466532931960     t=      777.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12689 E=    -119.533718680959     steps=  116 RMS= 0.60761E-02 Markov E=    -120.466532931960     t=      777.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12690 E=    -119.415631229255     steps=  117 RMS= 0.71526E-02 Markov E=    -120.466532931960     t=      777.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12691 E=    -120.248642731138     steps=  100 RMS= 0.62689E-02 Markov E=    -120.466532931960     t=      777.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12692 E=    -118.933708127882     steps=  104 RMS= 0.61712E-02 Markov E=    -120.466532931960     t=      777.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12693 E=    -120.479229841452     steps=   61 RMS= 0.66142E-02 Markov E=    -120.466532931960     t=      777.9
guidesymopt> initial guidesym value for identity orientation=    -19.95028254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37570158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80089946     iterations=    13 aa     0.691035        -2.10983       -0.533391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13699955     iterations=     8 aa    -0.879850E-01    -1.53215        0.248945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13699955     iterations=     9 aa      1.34956         1.06519        -1.04879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37570158     iterations=    16 aa      2.22752         2.44163        0.586057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37570158     iterations=     7 aa     0.907493E-01    0.418118       -0.968257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20041532     iterations=    10 aa     -1.46972        0.566067         1.93955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37570158     iterations=    23 aa    -0.302016        0.304338        0.993276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05316851     iterations=    10 aa      1.77597       -0.231164E-01   -0.905421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32112832     iterations=    21 aa     -1.70313         2.03156        -1.59229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39187079     iterations=    11 aa     0.276136        0.709453        0.435355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00908384     iterations=     5 aa     0.493846        -1.09194        0.407022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45231560     iterations=    11 aa    -0.482046         1.97392        -1.89031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39187079     iterations=    16 aa     -2.29713       -0.888403       -0.552879    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80089946     iterations=    20 aa    -0.953267        -1.28389         2.99516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20041532     iterations=    10 aa     0.739369        -1.73939        0.502399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91844405     iterations=     9 aa     0.188280       -0.517831        -1.95968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31896472     iterations=    11 aa     0.155206         1.20583         1.06351    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01830549     iterations=     8 aa     0.265892         2.39626       -0.979550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88139124     iterations=    10 aa      1.44914         1.90533        0.726104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32112832     iterations=    12 aa      1.12729       -0.865660        -2.28059    
guidesymopt> BEST orientation guidesym value     -21.01830549     for aa     0.2658920336         2.396258751       -0.9795502065     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4792298     RMS=    0.6614178027E-02
guidesymcheck> mean and sd:         0.4156544100        0.3712090655 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6341431041        1.6341431041       -3.7170496080
      40        1.7759578451        1.7759578451       -3.5331229185
guidesymcheck> suggest replacing atom       40 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12694 E=     -119.2156584779 steps=   63 RMS= 0.77405E-02                               t=      778.0
guidesymcheck> suggest replacing atom       28 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12695 E=     -119.5508087645 steps=  137 RMS= 0.66132E-02                               t=      778.1
guidesymcheck> mean and sd:         0.3971002033        0.3319513090 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7893759501        2.0565302287       -3.5642307701
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12696 E=    -119.803713533258     steps=   96 RMS= 0.74660E-02 Markov E=    -120.479229841452     t=      778.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12697 E=    -119.854077335568     steps=   78 RMS= 0.74246E-02 Markov E=    -120.479229841452     t=      778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12698 E=    -120.172121308566     steps=   89 RMS= 0.65145E-02 Markov E=    -120.479229841452     t=      778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12699 E=    -119.517701524072     steps=   88 RMS= 0.78376E-02 Markov E=    -120.479229841452     t=      778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12700 E=    -118.472362815070     steps=   77 RMS= 0.79478E-02 Markov E=    -120.479229841452     t=      778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12701 E=    -120.271153875416     steps=   69 RMS= 0.71394E-02 Markov E=    -120.479229841452     t=      778.4
guidesymopt> initial guidesym value for identity orientation=    -19.88676051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05068009    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14562385     iterations=    19 aa    -0.773715         1.43724         2.38217    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77073222     iterations=    10 aa     0.836831       -0.432816        0.498498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29318847     iterations=    16 aa      1.97641        -1.92818        0.309861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92150196     iterations=    19 aa      1.50047        -2.38648       -0.789356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13801643     iterations=    10 aa     -1.16953        0.642206        -1.01018    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29710112     iterations=    11 aa      1.87751        -1.82011        -1.40543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16866043     iterations=     6 aa     -1.57370       -0.343674        0.310952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77495170     iterations=    11 aa     -2.89398        0.115906       -0.128036E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38111833     iterations=    20 aa     0.887964         2.15604        0.362519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92150196     iterations=    15 aa    -0.308534       -0.598181         1.76645    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77073222     iterations=    13 aa    -0.699539         2.15851       -0.557631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13801643     iterations=    11 aa    -0.177000        -1.68783         2.26819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62235548     iterations=    16 aa     0.637280         1.13016        -2.36851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29318847     iterations=     8 aa    -0.272983        0.342990        0.827799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92150196     iterations=    17 aa    -0.409562        -3.16312       -0.915431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62235548     iterations=    10 aa      2.15734       -0.549137        0.581309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38111833     iterations=     9 aa    -0.478601       -0.690610        0.266148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79992953     iterations=    11 aa     0.477210        0.255643         1.56105    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05068009     iterations=    17 aa      2.54643         1.79378        0.185448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45458474     iterations=    17 aa     -1.45055        0.668385        -2.32019    
guidesymopt> BEST orientation guidesym value     -20.77073222     for aa    -0.6995392720         2.158512077       -0.5576307676     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2711539     RMS=    0.7139360333E-02
guidesymcheck> mean and sd:         0.4432940210        0.3852935770 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6000986637        1.6000986637       -3.8029390149
      40        1.7813985989        1.7813985989       -3.4667782675
guidesymcheck> suggest replacing atom       40 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12702 E=     -119.3295489065 steps=   52 RMS= 0.69155E-02                               t=      778.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12703 E=     -119.6787903717 steps=   86 RMS= 0.61613E-02                               t=      778.5
guidesymcheck> mean and sd:         0.4116870253        0.3215219929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6028877874        1.8621659438       -3.2370318847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12704 E=    -119.905611440564     steps=  150 RMS= 0.71190E-02 Markov E=    -120.271153875416     t=      778.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12705 E=    -120.050325275710     steps=  105 RMS= 0.57751E-02 Markov E=    -120.271153875416     t=      778.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12706 E=    -120.152943415803     steps=   67 RMS= 0.73024E-02 Markov E=    -120.271153875416     t=      778.7
guidesymopt> initial guidesym value for identity orientation=    -20.02221563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16253175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83555781     iterations=    10 aa      1.05836        0.185492         1.69808    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06059582     iterations=     9 aa     0.842876        -1.43049        0.140644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34566849     iterations=     9 aa      1.18693       -0.302489        -2.12451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67093917     iterations=    15 aa    -0.591043        0.759154       -0.266660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16253175     iterations=     9 aa    -0.252872E-01     3.21391        0.144083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30449885     iterations=     8 aa    -0.319270        0.282698         1.15418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00481027     iterations=     7 aa      1.74474         1.33479         2.15761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70295618     iterations=    10 aa     -1.57646         2.30127        0.453033E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36201863     iterations=    12 aa     0.689373       -0.929972       -0.999207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55452390     iterations=    12 aa     0.185020E-01    -1.15261         1.70850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28367055     iterations=    15 aa     -1.90308        -1.47148       -0.286361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34566849     iterations=    10 aa     -1.53653        -1.52886       -0.167437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18397013     iterations=    10 aa      2.15930       -0.330619        -2.06323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20080457     iterations=     9 aa    -0.659702        0.452443         2.82609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95840407     iterations=     8 aa    -0.123015         1.68729       -0.369891E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67093917     iterations=    10 aa      1.63646         2.44078         1.50486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74663442     iterations=    11 aa    -0.192612       -0.366137       -0.220796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67093917     iterations=    19 aa      2.29340         1.04458         1.21747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55452390     iterations=     9 aa     -1.51581         2.25272         1.48236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74663442     iterations=    12 aa     -2.08248         2.05500        0.562756    
guidesymopt> BEST orientation guidesym value     -20.83555781     for aa      1.058360906        0.1854920559         1.698078471     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1529434     RMS=    0.7302413257E-02
guidesymcheck> mean and sd:         0.4007088887        0.3288523667 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6592792276        1.6592792276       -3.3790513243
guidesymcheck> mean and sd:         0.4209692389        0.3645682860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8532569782        2.7049878598       -3.7975128298
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12707 E=    -119.439702281758     steps=   95 RMS= 0.52593E-02 Markov E=    -120.152943415803     t=      778.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12708 E=    -120.155220454322     steps=   91 RMS= 0.79277E-02 Markov E=    -120.152943415803     t=      778.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12709 E=    -119.321720442573     steps=  117 RMS= 0.71852E-02 Markov E=    -120.155220454322     t=      778.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12710 E=    -119.881536153427     steps=   80 RMS= 0.71674E-02 Markov E=    -120.155220454322     t=      778.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12711 E=    -120.296882762978     steps=  163 RMS= 0.72015E-02 Markov E=    -120.155220454322     t=      779.0
guidesymopt> initial guidesym value for identity orientation=    -19.91839653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51362148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75023704     iterations=     7 aa    -0.996447        0.100667        -1.39780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20246388     iterations=     8 aa    -0.423374        -2.88547        0.328287E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75023704     iterations=    26 aa    -0.489513E-03    -1.04567         1.68460    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25152267     iterations=    18 aa    -0.396949        -1.03289        0.299852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51362148     iterations=    17 aa     0.313894        -2.22868       -0.678939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72722231     iterations=    12 aa    -0.551017        -1.12235        -2.31147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92332326     iterations=     8 aa     0.882074         1.91162       -0.800607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31299532     iterations=    11 aa    -0.333939         2.10083        -2.09665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72722231     iterations=    10 aa      1.45530         2.22719        -1.35960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31465205     iterations=    11 aa     -2.19788        0.272448       -0.661880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72722231     iterations=    12 aa    -0.619102        -1.11829        -2.39493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31299532     iterations=    16 aa      1.55953       -0.151370       -0.227311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72722231     iterations=    14 aa     -1.66253        -2.38506         1.49260    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75023704     iterations=    11 aa      2.33627       -0.646402       -0.952565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28069469     iterations=     9 aa    -0.327511         1.59693        0.688607    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75023704     iterations=    13 aa     0.287548         2.35325        0.830984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14412578     iterations=    10 aa    -0.331885        -1.58665       -0.332082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72722231     iterations=     8 aa     -1.59294         1.49593       -0.846310E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72722231     iterations=    12 aa     -1.17446         1.86101       -0.294660    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75023704     iterations=    13 aa    -0.884133       -0.290766       -0.627702    
guidesymopt> BEST orientation guidesym value     -20.75023704     for aa      2.336271243       -0.6464024043       -0.9525649546     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2968828     RMS=    0.7201511074E-02
guidesymcheck> mean and sd:         0.4487647773        0.3100537745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4519967889        0.3257089939 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12712 E=    -119.088200811474     steps=   77 RMS= 0.70448E-02 Markov E=    -120.296882762978     t=      779.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12713 E=    -120.297284446808     steps=   79 RMS= 0.59410E-02 Markov E=    -120.296882762978     t=      779.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12714 E=    -120.284958415722     steps=  140 RMS= 0.76941E-02 Markov E=    -120.297284446808     t=      779.2
guidesymopt> initial guidesym value for identity orientation=    -19.99532548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68792213    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25652054     iterations=    12 aa     0.199219         2.34709        -2.32392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34839272     iterations=    18 aa    -0.953322         1.08700         2.38154    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75146173     iterations=    14 aa     -1.41828         1.66101       -0.139300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94813800     iterations=    12 aa     0.927186        0.656942        -1.12993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94813800     iterations=    10 aa     -2.40380       -0.171744        -1.31551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10545011     iterations=    14 aa     0.356924        -1.65469       -0.228650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23473753     iterations=    10 aa      1.10385       -0.477870         2.88490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19882214     iterations=     8 aa    -0.553296        -2.23645        0.929359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68792213     iterations=    12 aa    -0.490305        -2.36893        -1.05526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23473753     iterations=    11 aa     0.928295       -0.594096         2.60559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19882214     iterations=    15 aa    -0.124623         1.24139         2.10823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19882214     iterations=    11 aa     -1.95719       -0.874359       -0.894538E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90254906     iterations=     9 aa     0.883697        -2.27085        -1.48699    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75146173     iterations=     7 aa     0.972944       -0.232691        0.931438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18432480     iterations=     8 aa    -0.341715         1.91619        -1.79045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01154516     iterations=    12 aa    -0.230521        -1.54087         1.58754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02502366     iterations=    12 aa     0.618106         3.28694       -0.352174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08698130     iterations=    10 aa     -1.23765        0.403828         3.03790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01154516     iterations=    13 aa     0.874060         1.65948        0.891014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25652054     iterations=    12 aa    -0.119073        -2.30131        -2.31070    
guidesymopt> BEST orientation guidesym value     -20.75146173     for aa     -1.418275772         1.661013518       -0.1393002384     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2849584     RMS=    0.7694068738E-02
guidesymcheck> mean and sd:         0.4575059221        0.3805345565 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.7379146281        1.7379146281       -3.9385816621
      28        1.8725522997        1.8725522997       -3.5394591455
guidesymcheck> suggest replacing atom       28 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12715 E=     -119.5770284790 steps=   66 RMS= 0.64748E-02                               t=      779.3
guidesymcheck> suggest replacing atom       59 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12716 E=     -119.7155382417 steps=   71 RMS= 0.74052E-02                               t=      779.3
guidesymcheck> mean and sd:         0.4607129826        0.3623985015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6430665222        2.0290084883       -2.9267320968
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12717 E=    -118.817091936896     steps=   98 RMS= 0.76851E-02 Markov E=    -120.284958415722     t=      779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12718 E=    -119.600319821535     steps=   88 RMS= 0.68828E-02 Markov E=    -120.284958415722     t=      779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12719 E=    -119.877709106930     steps=  153 RMS= 0.78703E-02 Markov E=    -120.284958415722     t=      779.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12720 E=    -120.295870900159     steps=   79 RMS= 0.73479E-02 Markov E=    -120.284958415722     t=      779.6
guidesymopt> initial guidesym value for identity orientation=    -19.96627112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59479636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00115292     iterations=    12 aa    -0.186751        0.573985         1.56629    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59479636     iterations=    15 aa      1.19765        -1.85268       -0.269163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91253265     iterations=     6 aa    -0.243655        0.567120        -2.93695    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75941943     iterations=    10 aa      1.08546        0.413216         2.00691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76566300     iterations=     6 aa      2.19836        0.623793       -0.435356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96902782     iterations=    13 aa     0.547198       -0.611247        0.783536    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76566300     iterations=    17 aa    -0.956518       -0.288145E-01    -1.21711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75941943     iterations=    15 aa      1.04509        0.790461         2.49325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01462090     iterations=    14 aa    -0.521862        -1.54666        0.925494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10105793     iterations=    11 aa    -0.284223        -1.45181        0.174094E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57516605     iterations=    18 aa      2.03679         1.68707         1.61532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59479636     iterations=    12 aa      1.24341        0.965271        -3.03048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07489787     iterations=     9 aa      1.81396         2.67201        0.819217E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09308515     iterations=    14 aa     -1.24518        -1.96555        0.510322    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99091661     iterations=    10 aa     0.427671E-01   -0.167282         1.67854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14044124     iterations=     9 aa    -0.110809         1.54826        -1.07083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37946898     iterations=    16 aa     0.922388        -2.05202         1.52357    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76566300     iterations=    14 aa      2.32795       -0.939422        -1.05450    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76566300     iterations=    17 aa    -0.560557       -0.704187        0.397227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37946898     iterations=    18 aa     0.236403E-01    -2.03614         1.05260    
guidesymopt> BEST orientation guidesym value     -20.76566300     for aa    -0.9565182000       -0.2881446377E-01    -1.217106626     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2958709     RMS=    0.7347909015E-02
guidesymcheck> mean and sd:         0.4404231950        0.3428580045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6737086211        1.6737086211       -3.6284987924
guidesymcheck> mean and sd:         0.4629838003        0.3662216515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12721 E=    -120.135445691965     steps=  108 RMS= 0.71352E-02 Markov E=    -120.295870900159     t=      779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12722 E=    -120.210121173172     steps=  136 RMS= 0.68532E-02 Markov E=    -120.295870900159     t=      779.7
guidesymopt> initial guidesym value for identity orientation=    -19.78254127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31699939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69359903     iterations=    10 aa     0.380985         2.87650        0.418700    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31699939     iterations=     9 aa     -1.42664         1.59960       -0.150080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21098705     iterations=    18 aa     -1.37462        0.800167         3.01788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98180401     iterations=    11 aa    -0.195091         1.22692       -0.379688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18504183     iterations=    11 aa     -2.37485        0.720604        -1.39150    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31699939     iterations=    20 aa     0.758687       -0.654466        0.454624E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88419122     iterations=    11 aa     0.817233         3.24849        0.205945    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.31699939     iterations=    23 aa    -0.419935        -1.18967        -2.14393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27145783     iterations=    11 aa     0.313292         2.32615        0.324136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21098705     iterations=    12 aa      1.11645       -0.101666        -1.78989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78715068     iterations=    16 aa      1.41398         1.42820        -1.38780    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40422784     iterations=    10 aa      2.01985        -1.86771        -1.31580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31699939     iterations=     7 aa     -1.84049         1.10453        0.203196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88419122     iterations=    11 aa      2.31211         2.27230        0.352179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31699939     iterations=     9 aa     0.157504         2.33524        -1.02267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10268054     iterations=    12 aa     0.298696        -1.11023         1.49608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21098705     iterations=    20 aa    -0.510465         1.06314         2.04454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98180401     iterations=     9 aa     0.415631E-01     1.26405       -0.709361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88419122     iterations=    13 aa     0.761603        -2.79260       -0.196247E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21098705     iterations=    20 aa      1.08273        0.252493E-01    -1.58645    
guidesymopt> BEST orientation guidesym value     -20.40422784     for aa      2.019851954        -1.867710576        -1.315804109     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2101212     RMS=    0.6853221195E-02
guidesymcheck> mean and sd:         0.4826034495        0.3819203807 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4577833273        0.3641370572 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12723 E=    -119.638021798415     steps=  109 RMS= 0.64551E-02 Markov E=    -120.210121173172     t=      779.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12724 E=    -120.215055675368     steps=   90 RMS= 0.64386E-02 Markov E=    -120.210121173172     t=      779.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.75314206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29636716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84731172     iterations=    12 aa    -0.191720        0.152180         1.17053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76732809     iterations=    12 aa     0.226013       -0.229805        -2.81721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11266321     iterations=    12 aa    -0.924696       -0.186025        -1.78270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28563004     iterations=    17 aa      1.59500        -1.53851       -0.994074E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64926495     iterations=     8 aa    -0.497205       -0.322391         1.28488    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46583783     iterations=    16 aa      1.56203         1.60283        0.703528E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94282145     iterations=    15 aa    -0.743486         1.68037        -1.39614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94282145     iterations=    11 aa    -0.642612        -2.11569         2.07553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28563004     iterations=     8 aa    -0.973146       -0.809021         2.48070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84731172     iterations=     9 aa    -0.968064E-01    0.210299        0.238021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94282145     iterations=    14 aa      1.52369        0.177533        0.529984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97886848     iterations=    10 aa     0.785061        0.768952E-01   -0.538681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79815412     iterations=     9 aa      1.94164        0.531298        -1.33900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94282145     iterations=    12 aa    -0.627578         1.76662        -1.49881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77120601     iterations=    11 aa      3.05914       -0.977218E-01   -0.223065    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46583783     iterations=    16 aa      2.02847        0.984581       -0.304455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29636716     iterations=    14 aa     -2.25853        0.157227E-01    0.823923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84731172     iterations=    13 aa      3.01797        0.722229        0.358895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94731426     iterations=    10 aa     -1.59317        -1.12750        -1.37970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13847052     iterations=    15 aa      1.05273       -0.651644         1.36413    
guidesymopt> BEST orientation guidesym value     -20.46583783     for aa      2.028469874        0.9845809816       -0.3044547427     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2150557     RMS=    0.6438599690E-02
guidesymcheck> mean and sd:         0.4577397997        0.3553476486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4268849540        0.3360351464 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4643794344        1.6234799511       -3.6970717436
      55        1.7058683612        2.4444013679       -3.1543236908
guidesymcheck> suggest replacing atom       55 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12725 E=     -120.1243221401 steps=  141 RMS= 0.67966E-02                               t=      780.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12726 E=     -120.2583559972 steps=  133 RMS= 0.69813E-02                               t=      780.1
guidesymcheck> new minimum improves the energy from     -120.2150557     to     -120.2583560    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12727 E=    -120.025359470550     steps=  136 RMS= 0.50419E-02 Markov E=    -120.258355997206     t=      780.2
guidesymopt> initial guidesym value for identity orientation=    -20.14380391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61774380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97744157     iterations=     8 aa     -1.34497       -0.388708       -0.301495    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73050474     iterations=    22 aa     -1.22019        -1.14501        -2.87927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26333319     iterations=    16 aa    -0.655988        -2.07063        -1.29614    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73050474     iterations=    18 aa     -1.62538         1.32025        0.315051E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30578657     iterations=    13 aa    -0.171016        0.190686        0.946888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21174844     iterations=    12 aa     -1.10535        -1.08265        0.965466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38443032     iterations=    17 aa     -2.09431        0.152309        -1.40204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28420958     iterations=     7 aa     0.787751        0.176870        -1.61369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73050474     iterations=    17 aa     -1.74471         1.16364        0.145064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07497333     iterations=     9 aa    -0.631073         2.22322        0.204464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00494827     iterations=     7 aa      1.35332        0.880922        -2.29538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15030896     iterations=     9 aa    -0.195299       -0.568341         2.61523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08515508     iterations=     7 aa    -0.221897       -0.231114        0.597141    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76640539     iterations=     9 aa      2.09953        -1.81582        -1.36551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15077917     iterations=    12 aa      2.58103        0.503854        0.200506    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37498531     iterations=    13 aa     -1.25149        -1.02179         1.36064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15077917     iterations=    14 aa     0.973124        -2.66253       -0.689315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61765596     iterations=     9 aa    -0.986641        0.155738        0.933804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73050474     iterations=    13 aa     -2.05067        0.596025        0.509099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02055116     iterations=    13 aa     -1.77006       -0.464512         1.69874    
guidesymopt> BEST orientation guidesym value     -20.76640539     for aa      2.099530882        -1.815815153        -1.365510512     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2583560     RMS=    0.5041887340E-02
guidesymcheck> mean and sd:         0.4459654837        0.3698792142 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.5800174499        1.5800174499       -3.3563390685
      29        1.8295327162        1.8295327162       -3.1658938698
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12728 E=     -119.3744427001 steps=  121 RMS= 0.73075E-02                               t=      780.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12729 E=     -119.3776182558 steps=   71 RMS= 0.64445E-02                               t=      780.3
guidesymcheck> mean and sd:         0.4264174771        0.3266244201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5771150178        1.6029357777       -3.2462864019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12730 E=    -119.713484630492     steps=  183 RMS= 0.65929E-02 Markov E=    -120.258355997206     t=      780.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12731 E=    -119.150938056208     steps=  112 RMS= 0.77266E-02 Markov E=    -120.258355997206     t=      780.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12732 E=    -119.806792924742     steps=   76 RMS= 0.69582E-02 Markov E=    -120.258355997206     t=      780.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12733 E=    -120.480124093878     steps=   95 RMS= 0.67997E-02 Markov E=    -120.258355997206     t=      780.6
guidesymopt> initial guidesym value for identity orientation=    -20.05517985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29081837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60303253     iterations=     9 aa     0.844910        0.693772       -0.457419    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29081837     iterations=     6 aa     0.565345E-01    0.171260        -2.04697    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66467892     iterations=    17 aa      1.09172       -0.285677        -1.89021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29081837     iterations=    10 aa    -0.962908E-01    0.115531       -0.241081E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54678899     iterations=    11 aa     0.912924        0.532601         2.27451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19410516     iterations=     8 aa     -1.53917        0.619175       -0.430026    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66467892     iterations=    11 aa    -0.281698        -2.27665        0.729288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60303253     iterations=    17 aa     0.693311        -2.16199         1.10165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55287408     iterations=     7 aa    -0.951199        0.456598        0.626215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70582325     iterations=    17 aa    -0.635839       -0.643659        0.236749E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55287408     iterations=    17 aa     0.442518        -2.13670       -0.675189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54678899     iterations=     9 aa     -1.60409        -2.50553         1.28976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13318001     iterations=     9 aa     0.445463         1.60269       -0.649872    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70582325     iterations=    20 aa    -0.973675        0.943739        -2.78952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14822728     iterations=     9 aa     0.457688        -1.68853         1.81546    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70582325     iterations=     9 aa     0.711147        -1.02982         2.53614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66467892     iterations=    10 aa     0.843332        -1.46296        -3.17805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54678899     iterations=    12 aa     0.378319       -0.757382       -0.775254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66467892     iterations=     7 aa     0.476365        0.833768        0.500590    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70582325     iterations=    15 aa    -0.317561       -0.877830        0.826670    
guidesymopt> BEST orientation guidesym value     -20.70582325     for aa    -0.3175610438       -0.8778296489        0.8266701733     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4801241     RMS=    0.6799731397E-02
guidesymcheck> mean and sd:         0.4494058288        0.3316721540 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4819812898        0.3985463936 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8323156450        2.5172263547       -3.1816026210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12734 E=    -119.217969671206     steps=  146 RMS= 0.64435E-02 Markov E=    -120.480124093878     t=      780.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12735 E=    -119.416692658278     steps=  123 RMS= 0.59835E-02 Markov E=    -120.480124093878     t=      780.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12736 E=    -120.274521744462     steps=   69 RMS= 0.57807E-02 Markov E=    -120.480124093878     t=      780.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12737 E=    -119.963774178775     steps=  104 RMS= 0.75306E-02 Markov E=    -120.480124093878     t=      780.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12738 E=    -120.480594839475     steps=   75 RMS= 0.78045E-02 Markov E=    -120.480124093878     t=      780.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12739 E=    -120.480709379096     steps=   57 RMS= 0.56422E-02 Markov E=    -120.480594839475     t=      780.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12740 E=    -119.245186599727     steps=  101 RMS= 0.64336E-02 Markov E=    -120.480709379096     t=      781.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12741 E=    -119.970985750357     steps=   74 RMS= 0.64039E-02 Markov E=    -120.480709379096     t=      781.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12742 E=    -119.661624128275     steps=  104 RMS= 0.58624E-02 Markov E=    -120.480709379096     t=      781.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12743 E=    -117.692843504868     steps=  132 RMS= 0.74161E-02 Markov E=    -120.480709379096     t=      781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12744 E=    -119.517850788632     steps=   74 RMS= 0.76221E-02 Markov E=    -120.480709379096     t=      781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12745 E=    -120.121253266107     steps=  102 RMS= 0.74067E-02 Markov E=    -120.480709379096     t=      781.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12746 E=    -119.811121874479     steps=  122 RMS= 0.72806E-02 Markov E=    -120.480709379096     t=      781.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12747 E=    -118.843054061101     steps=  117 RMS= 0.73203E-02 Markov E=    -120.480709379096     t=      781.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12748 E=    -119.562794982410     steps=  192 RMS= 0.58119E-02 Markov E=    -120.480709379096     t=      781.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12749 E=    -119.427987896608     steps=   59 RMS= 0.67044E-02 Markov E=    -120.480709379096     t=      781.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12750 E=    -118.454694780018     steps=  139 RMS= 0.44932E-02 Markov E=    -120.480709379096     t=      781.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12751 E=    -120.547669730068     steps=  145 RMS= 0.72005E-02 Markov E=    -120.480709379096     t=      781.7
guidesymopt> initial guidesym value for identity orientation=    -20.25784387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99367026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29872617     iterations=    15 aa      2.43905         1.15085        0.602426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79230791     iterations=     8 aa     -1.73055         1.44011        0.475204E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85318240     iterations=    13 aa      1.14232        0.372728        -1.11145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29810713     iterations=    12 aa    -0.538567         1.81769        0.112115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38205837     iterations=    11 aa     0.773839        -1.17903         1.47156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29810713     iterations=    11 aa    -0.925239        -1.07258        -1.56346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72589787     iterations=    15 aa      2.20200        0.578385         1.19415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60816920     iterations=    12 aa     0.995462         1.40939         2.70542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85318240     iterations=    12 aa      2.05689        -1.61896         1.66041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38197324     iterations=     6 aa     0.278381         2.02983         1.78597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85318240     iterations=    16 aa    -0.801910        -1.85563        0.279938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72589787     iterations=    28 aa      2.16376        0.959366         1.35081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54724939     iterations=     8 aa    -0.101051        0.142624        0.688565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85318240     iterations=    18 aa      1.66482        -1.83923         1.54112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60816920     iterations=    13 aa      1.41710         2.16080        -1.64222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72589787     iterations=    14 aa      2.00003         1.56246         1.55513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72589787     iterations=    12 aa    -0.434121E-01     1.22066        -1.39116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72589787     iterations=    14 aa    -0.726870        0.842218       -0.193615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52901337     iterations=    12 aa     -1.17058        0.805622       -0.474980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54724939     iterations=    10 aa      3.06727       -0.210458        0.248957    
guidesymopt> BEST orientation guidesym value     -20.99367026     for aa      2.420412926       -0.7866660794        -1.035864045     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5476697     RMS=    0.7200488177E-02
guidesymcheck> mean and sd:         0.5089069970        0.4322396536 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.2720228654        2.2720228654       -3.5981122782
guidesymcheck> mean and sd:         0.4850862048        0.3740623887 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12752 E=    -120.664986921238     steps=   53 RMS= 0.73402E-02 Markov E=    -120.547669730068     t=      781.8
guidesymopt> initial guidesym value for identity orientation=    -20.31217944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49362610    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84989678     iterations=    14 aa     0.915341       -0.182184         1.02056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73906974     iterations=    12 aa    -0.482516        -2.23884        -1.20915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73906974     iterations=    10 aa     -1.11116        0.293714        0.890681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49362610     iterations=    10 aa     -2.91659        -1.10454       -0.266998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73906974     iterations=    13 aa     0.250671         1.27219        -1.77617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49039449     iterations=     8 aa    -0.822367         1.27130        -1.08822    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84989678     iterations=    16 aa     -2.21085        -1.49930         1.23997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73906974     iterations=    15 aa    -0.486624         1.01921       -0.658076    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02730600     iterations=    20 aa     0.605122        -1.00287         2.47380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22585753     iterations=    13 aa      1.97449         2.45606       -0.349435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85478950     iterations=    12 aa      1.02054        0.243043        -1.00971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85478950     iterations=    27 aa     0.816068        -1.67786        -3.22580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91224743     iterations=    17 aa     0.988218        0.592665       -0.724519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91224743     iterations=    14 aa      1.38081       -0.676680        -2.40858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49362610     iterations=     8 aa    -0.842399E-01    0.150548        0.429277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91224743     iterations=    14 aa     0.208078        -2.13069        0.889573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73906974     iterations=    17 aa      1.98148       -0.637404        0.554508    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02730600     iterations=    19 aa     0.927964         2.11561        0.406959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39085404     iterations=     7 aa    -0.194343       -0.438352        0.679402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36284416     iterations=     6 aa      2.16210         1.72748        0.728934    
guidesymopt> BEST orientation guidesym value     -21.02730600     for aa     0.6051216120        -1.002874865         2.473800582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6649869     RMS=    0.7340150247E-02
guidesymcheck> mean and sd:         0.4798771809        0.3766080184 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5078928827        0.4348841385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.2873198686        3.0116110260       -3.6034246359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12753 E=    -119.091804321367     steps=   82 RMS= 0.71362E-02 Markov E=    -120.664986921238     t=      781.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12754 E=    -119.310556989574     steps=   91 RMS= 0.50472E-02 Markov E=    -120.664986921238     t=      781.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12755 E=    -119.190950709370     steps=   82 RMS= 0.67617E-02 Markov E=    -120.664986921238     t=      782.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12756 E=    -120.666197543341     steps=   75 RMS= 0.77446E-02 Markov E=    -120.664986921238     t=      782.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12757 E=    -119.771076792208     steps=  137 RMS= 0.60593E-02 Markov E=    -120.666197543341     t=      782.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12758 E=    -120.054955419329     steps=   73 RMS= 0.62824E-02 Markov E=    -120.666197543341     t=      782.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12759 E=    -120.332173972522     steps=   56 RMS= 0.79993E-02 Markov E=    -120.666197543341     t=      782.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12760 E=    -120.048767348102     steps=  123 RMS= 0.69737E-02 Markov E=    -120.666197543341     t=      782.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12761 E=    -119.329472067478     steps=   89 RMS= 0.71334E-02 Markov E=    -120.666197543341     t=      782.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12762 E=    -120.128206715051     steps=   75 RMS= 0.71485E-02 Markov E=    -120.666197543341     t=      782.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12763 E=    -120.665686822801     steps=   91 RMS= 0.77608E-02 Markov E=    -120.666197543341     t=      782.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12764 E=    -119.040325370683     steps=  116 RMS= 0.51474E-02 Markov E=    -120.665686822801     t=      782.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12765 E=    -119.451058798619     steps=   90 RMS= 0.65944E-02 Markov E=    -120.665686822801     t=      782.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12766 E=    -120.089106211189     steps=  111 RMS= 0.75053E-02 Markov E=    -120.665686822801     t=      782.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12767 E=    -120.247608450569     steps=  100 RMS= 0.63175E-02 Markov E=    -120.665686822801     t=      782.6
guidesymopt> initial guidesym value for identity orientation=    -19.83953329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64128292    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67823444     iterations=    11 aa      2.02054         1.02634       -0.322428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41527569     iterations=    10 aa      1.12344        0.820232         2.27416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64128292     iterations=    15 aa      1.87060         2.07467        -1.27305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41527569     iterations=     9 aa     0.920115         1.38715         2.82070    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67823444     iterations=     7 aa     -1.01303        0.139811        -1.67850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25201721     iterations=    11 aa     -1.38714        -1.55908       -0.165077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64128292     iterations=    13 aa    -0.421864         2.31740       -0.582069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20545661     iterations=     8 aa    -0.787407        -1.66635        0.925731E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87388590     iterations=     7 aa    -0.912169        -1.04511       -0.925760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97030888     iterations=    17 aa     0.748133E-01   -0.150817        -1.38703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31977788     iterations=    11 aa    -0.720043        0.671738        -2.39304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46104337     iterations=    23 aa      2.14666         1.48060         1.49812    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67823444     iterations=     8 aa    -0.359045       -0.845045        0.741468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64128292     iterations=    12 aa     0.358627       -0.795659       -0.613391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64128292     iterations=    24 aa     0.866960       -0.242062         1.02476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21651537     iterations=    11 aa     -2.10717        -1.13991        0.154141E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05877122     iterations=     7 aa     0.150756         2.07750         1.85413    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02791211     iterations=    11 aa     0.232135        -2.53081       -0.731314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98370706     iterations=    14 aa      1.57631        0.800951       -0.182019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97030888     iterations=     7 aa     0.131436        0.164228         2.61548    
guidesymopt> BEST orientation guidesym value     -20.67823444     for aa      2.020536945         1.026342239       -0.3224280868     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2476085     RMS=    0.6317453787E-02
guidesymcheck> mean and sd:         0.4417508220        0.3060365345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4378331622        1.4378331622       -3.6642892481
guidesymcheck> mean and sd:         0.4652930570        0.3689047611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.9835886482        3.4214218103       -3.6642892481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12768 E=    -120.622773619037     steps=   72 RMS= 0.62552E-02 Markov E=    -120.247608450569     t=      782.7
guidesymopt> initial guidesym value for identity orientation=    -19.93424849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95309964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55406454     iterations=    10 aa     0.441944E-01     1.05770         1.48140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55406454     iterations=    12 aa     0.340531        0.932120        0.920579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06295441     iterations=    15 aa      1.82553        0.853805        -1.74420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24477707     iterations=    10 aa      1.14481         1.38578        0.409594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10716881     iterations=     9 aa     -1.04222         1.26348        0.503622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54340768     iterations=    11 aa     -2.01521        -1.46943         1.42389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54340768     iterations=     4 aa     0.157421        -1.15942        -1.36497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38047033     iterations=    18 aa      1.44316         1.17817         1.49034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55406454     iterations=    21 aa     -2.33519        0.532682        -1.00321    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95309964     iterations=    14 aa      2.38140       -0.151459       -0.848105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70436223     iterations=     7 aa     -2.01122         1.18599        0.286456    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95309964     iterations=     6 aa    -0.248579         2.41520        0.941525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55406454     iterations=    12 aa     -1.42254         2.62793        -1.50585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70436223     iterations=    12 aa     -2.49214       -0.611389        0.977382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33862717     iterations=    13 aa    -0.636784         2.07896       -0.247547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38047033     iterations=     7 aa      1.56264       -0.444907        0.656562E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08558970     iterations=    14 aa      1.30630         2.95997       -0.201906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54340768     iterations=    10 aa     0.453004        -1.00989       -0.855990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10716881     iterations=     9 aa    -0.561434         1.51365       -0.116715E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38047033     iterations=     9 aa     -1.51825        0.162238        0.341433    
guidesymopt> BEST orientation guidesym value     -20.95309964     for aa      2.381400040       -0.1514590171       -0.8481051762     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6227736     RMS=    0.6255150712E-02
guidesymcheck> mean and sd:         0.4489061624        0.3511260923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4565858260        0.3786716528 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7540986968        3.0851061643       -3.6674151720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12769 E=    -120.197764378000     steps=   92 RMS= 0.73984E-02 Markov E=    -120.622773619037     t=      782.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12770 E=    -120.140600048175     steps=   84 RMS= 0.70756E-02 Markov E=    -120.622773619037     t=      782.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12771 E=    -120.622661284393     steps=   78 RMS= 0.65244E-02 Markov E=    -120.622773619037     t=      782.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12772 E=    -119.709417389671     steps=   69 RMS= 0.59683E-02 Markov E=    -120.622661284393     t=      782.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12773 E=    -120.203390876613     steps=  141 RMS= 0.62429E-02 Markov E=    -120.622661284393     t=      783.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12774 E=    -120.862948432958     steps=   78 RMS= 0.74820E-02 Markov E=    -120.622661284393     t=      783.0
guidesymopt> initial guidesym value for identity orientation=    -19.79914336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62354085    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20732302     iterations=    13 aa      1.33830        0.420306E-01     1.21210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22533451     iterations=    16 aa      1.23261        -1.68297       -0.896904E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62354085     iterations=    15 aa    -0.200088       -0.961819         1.16986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05112732     iterations=    14 aa    -0.986316       -0.377184         1.00642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32450629     iterations=     9 aa     0.993469        0.327042         2.07369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22533451     iterations=    17 aa    -0.313939E-01    -2.20614       -0.849348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18095355     iterations=     9 aa     -1.72512         1.21017       -0.316714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45455770     iterations=    11 aa     -1.31940        -1.77856        0.245211E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04837588     iterations=     9 aa      1.82007         2.38256       -0.142261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05112732     iterations=    18 aa    -0.324067        -1.45330         2.70231    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37694729     iterations=     7 aa      2.31808        0.239382        0.805350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37694729     iterations=    18 aa      1.26224         2.70176         1.48095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28515192     iterations=     8 aa     -2.24990       -0.173608         1.00313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17224168     iterations=    13 aa      1.21687        -2.32282        -2.03438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02999944     iterations=     8 aa     0.864495        -1.53386        -1.49539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13990292     iterations=     6 aa    -0.313184        0.521258         2.61743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21675109     iterations=    10 aa     0.745157         1.13450       -0.976557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20732302     iterations=    11 aa     -1.92815        -1.23112         1.55005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28515192     iterations=    13 aa     -1.48252         1.46046        0.692831E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05571836     iterations=     6 aa    -0.528899       -0.656009         2.91622    
guidesymopt> BEST orientation guidesym value     -20.62354085     for aa    -0.2000879674       -0.9618192026         1.169855330     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8629484     RMS=    0.7482011727E-02
guidesymcheck> mean and sd:         0.4738089546        0.4228279037 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        2.1800726688        2.1800726688       -3.6698252015
      29        2.3892249829        2.3892249829       -3.5632236774
guidesymcheck> suggest replacing atom       29 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12775 E=     -119.9746792196 steps=   62 RMS= 0.47249E-02                               t=      783.1
guidesymcheck> suggest replacing atom       35 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12776 E=     -119.7296520571 steps=  117 RMS= 0.65268E-02                               t=      783.2
guidesymcheck> mean and sd:         0.4291970267        0.2746623316 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.2660652685        3.6552902514       -3.2690296986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12777 E=    -119.976495772840     steps=   80 RMS= 0.74395E-02 Markov E=    -120.862948432958     t=      783.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12778 E=    -120.870204650379     steps=   66 RMS= 0.63171E-02 Markov E=    -120.862948432958     t=      783.3
guidesymopt> initial guidesym value for identity orientation=    -19.82217893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66735166    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16555666     iterations=    10 aa     -1.33422       -0.248890       -0.763018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94583596     iterations=    14 aa     -2.27196        0.552967         1.21037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06130459     iterations=     8 aa      1.28853        -2.27880       -0.317792    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66735166     iterations=     8 aa    -0.612818       -0.685039        0.169827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95293201     iterations=     7 aa     -1.29818         1.22841        0.858693    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66735166     iterations=    10 aa     0.370489        -1.07783         2.10735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35685477     iterations=    12 aa     -1.89498         1.07619        0.283671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07878110     iterations=    13 aa     -2.64376        -1.17859        -1.25234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09029947     iterations=    14 aa      1.99685       -0.541591         1.74144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18199407     iterations=    10 aa    -0.416658         1.22693       -0.578400    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66735166     iterations=    15 aa    -0.703413       -0.590353       -0.953332E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02499634     iterations=     9 aa    -0.278917         1.52252         1.38387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43333985     iterations=     7 aa     0.755756         1.15468        -2.68153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13231206     iterations=    10 aa     0.613610         1.04232       -0.239419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11894463     iterations=    10 aa    -0.629961        -1.04512       -0.200198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11894463     iterations=    18 aa      1.32721       -0.954400         2.29945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35685477     iterations=    23 aa     0.611515         2.35314        -1.12671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48403448     iterations=    11 aa     -1.58081         2.72281        -1.46803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35685477     iterations=    10 aa    -0.518282        -1.13748        -2.22204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07330791     iterations=     8 aa    -0.863221         2.86843        0.680485E-01
guidesymopt> BEST orientation guidesym value     -20.66735166     for aa    -0.7034127807       -0.5903525635       -0.9533322280E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8702047     RMS=    0.6317082226E-02
guidesymcheck> mean and sd:         0.4648447310        0.4019493794 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.9169638670        1.9169638670       -3.6538933034
      29        2.1074814505        2.1074814505       -3.5531488420
guidesymcheck> suggest replacing atom       29 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12779 E=     -120.0574361929 steps=   89 RMS= 0.58288E-02                               t=      783.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12780 E=     -119.7295175760 steps=  101 RMS= 0.57307E-02                               t=      783.4
guidesymcheck> mean and sd:         0.4255327357        0.2749562954 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12781 E=    -119.741499275644     steps=   88 RMS= 0.76382E-02 Markov E=    -120.870204650379     t=      783.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12782 E=    -120.044527202393     steps=   60 RMS= 0.64481E-02 Markov E=    -120.870204650379     t=      783.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12783 E=    -118.652958091523     steps=   86 RMS= 0.70930E-02 Markov E=    -120.870204650379     t=      783.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12784 E=    -118.562083973858     steps=   96 RMS= 0.64455E-02 Markov E=    -120.870204650379     t=      783.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12785 E=    -119.790239361193     steps=  101 RMS= 0.61731E-02 Markov E=    -120.870204650379     t=      783.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12786 E=    -120.871623257366     steps=   68 RMS= 0.79691E-02 Markov E=    -120.870204650379     t=      783.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12787 E=    -119.661261657685     steps=  110 RMS= 0.79665E-02 Markov E=    -120.871623257366     t=      783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12788 E=    -120.871915862470     steps=   69 RMS= 0.79301E-02 Markov E=    -120.871623257366     t=      783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12789 E=    -120.865433871551     steps=   92 RMS= 0.70945E-02 Markov E=    -120.871915862470     t=      783.8
guidesymopt> initial guidesym value for identity orientation=    -19.83113517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64615249    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64615249     iterations=    15 aa    -0.582395         2.41810         1.08136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35863733     iterations=     8 aa     -2.33768       -0.542871         1.06894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26887117     iterations=     8 aa    -0.878152        -1.47350        -2.36870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99210566     iterations=     9 aa     -2.27899       -0.259127         1.95582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42133482     iterations=    30 aa     -1.04678       -0.322027         1.73589    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64615249     iterations=     6 aa      1.13921         1.93061        0.329166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90074482     iterations=    16 aa    -0.122967       -0.542401        -1.05224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42133482     iterations=    27 aa      2.31473        0.426268        0.893385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06520142     iterations=     7 aa      2.41822       -0.612600        0.846327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14077099     iterations=     9 aa    -0.643365       -0.984252E-01    -1.46153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09731720     iterations=    15 aa      2.40691        -1.83153       -0.300131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95030473     iterations=     7 aa     -1.09258        -1.58563         1.05863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42133482     iterations=    11 aa     -1.12125        -2.38625        -1.32227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35863733     iterations=    13 aa     0.101159        -1.05026        -1.29076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07205620     iterations=     8 aa      1.40840        -2.19265       -0.272296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44823823     iterations=     9 aa     0.366126        0.862654        0.483203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95015662     iterations=    10 aa    -0.616822        -1.67211         1.53804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42133482     iterations=     8 aa    -0.993515        0.843117E-01     1.04279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37732709     iterations=     8 aa    -0.746273        0.817039         2.74960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44823823     iterations=    10 aa     0.522107        0.766933        0.119412    
guidesymopt> BEST orientation guidesym value     -20.64615249     for aa    -0.5823951387         2.418097453         1.081359185     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8654339     RMS=    0.7094491210E-02
guidesymcheck> mean and sd:         0.4268695286        0.2695986017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4723185062        0.4137519293 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        2.0446015235        2.9727223816       -3.6694056743
      29        2.2872604043        3.4635650855       -3.5617286963
guidesymcheck> suggest replacing atom       29 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12790 E=     -119.9742307132 steps=   63 RMS= 0.76690E-02                               t=      783.9
guidesymcheck> suggest replacing atom       35 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12791 E=     -119.7294338659 steps=  110 RMS= 0.62898E-02                               t=      784.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12792 E=    -119.465785086672     steps=  112 RMS= 0.74744E-02 Markov E=    -120.865433871551     t=      784.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12793 E=    -119.718351806437     steps=   85 RMS= 0.70730E-02 Markov E=    -120.865433871551     t=      784.1
guidesymopt> initial guidesym value for identity orientation=    -19.57240614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46197753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39758582     iterations=    12 aa    -0.527942         2.24211       -0.605011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33303125     iterations=     8 aa      1.48282        -2.11726         1.03131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09332884     iterations=    17 aa    -0.690342E-01    -2.64584        0.420342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95464805     iterations=    11 aa     0.350105E-01   -0.466450         2.24364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12675542     iterations=    12 aa     0.826438        -1.47228        -1.49017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33303125     iterations=     8 aa     0.686425        0.517690       -0.788715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33303125     iterations=     6 aa     0.445377        -2.36905        0.682155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46433877     iterations=    17 aa     0.297011E-01    -2.27695       -0.964342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28955822     iterations=    11 aa      3.20517        0.380554        -1.32274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39758582     iterations=     8 aa     0.183971       -0.947248        -1.12281    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49301704     iterations=    14 aa    -0.458844       -0.899869        0.527033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46197753     iterations=     9 aa     -1.07884        0.306648        0.578281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39758582     iterations=    18 aa     -2.24660        -1.40248         1.25917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33303125     iterations=    17 aa      1.01699       -0.278552E-01    -2.03433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28054949     iterations=    24 aa    -0.798296        0.761209        -2.48051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39758582     iterations=    11 aa     0.706531         2.40134        -1.08272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96514201     iterations=    10 aa      1.02137        -1.07178        0.909632    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49301704     iterations=    13 aa    -0.911529       -0.450166       -0.644651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33303125     iterations=    11 aa     -1.03790        -2.05918        0.390125E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39758582     iterations=    13 aa    -0.255339        -1.05252        -1.90359    
guidesymopt> BEST orientation guidesym value     -20.49301704     for aa    -0.4588444159       -0.8998693256        0.5270329136     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7183518     RMS=    0.7072994830E-02
guidesymcheck> mean and sd:         0.4833577010        0.4314122445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.0944595070        2.0944595070       -3.4480286784
guidesymcheck> mean and sd:         0.4795227927        0.4413283006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.5480818209        4.1350765357       -2.5804564624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12794 E=    -119.403474902532     steps=  153 RMS= 0.65014E-02 Markov E=    -119.718351806437     t=      784.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12795 E=    -119.455353797203     steps=   91 RMS= 0.77204E-02 Markov E=    -119.718351806437     t=      784.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12796 E=    -119.802052027431     steps=   85 RMS= 0.76714E-02 Markov E=    -119.718351806437     t=      784.3
guidesymopt> initial guidesym value for identity orientation=    -19.61536540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28665096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74547877     iterations=    20 aa     0.448382        -1.49808         1.27394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15948450     iterations=     7 aa     -1.24814         2.54075         1.22922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38304488     iterations=    14 aa    -0.182510E-01    -1.10265         1.33953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28665096     iterations=    17 aa     0.851773       -0.326800        0.802237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38304488     iterations=     9 aa    -0.332323       -0.987437        0.784467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94983868     iterations=    10 aa    -0.432023E-01    0.271412         1.71158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16313175     iterations=    12 aa      1.07105       -0.841656E-01    -2.14224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32204656     iterations=    19 aa      2.97294         1.10488        -1.63036    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38304488     iterations=    11 aa      1.54194         1.46950       -0.640586E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38304488     iterations=    12 aa     -1.10341       -0.724719E-01    -1.35995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22696085     iterations=    12 aa    -0.975180        0.503418        0.182705    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38304488     iterations=    20 aa    -0.477000       -0.905890        0.493564    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38304488     iterations=    16 aa     -1.18237        0.524658        -2.20207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17064147     iterations=    10 aa    -0.614191        -1.34078        -2.52080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15948450     iterations=     8 aa    -0.513601       -0.666021        0.730591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17857668     iterations=    16 aa     -1.12017        -1.72316        0.103834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22696085     iterations=    14 aa      2.06370       -0.316848        0.526389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12791029     iterations=    14 aa      1.14628         1.29725         1.53095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27319273     iterations=     7 aa     -2.41146        0.572899       -0.998984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04345029     iterations=    11 aa     -1.10801        -1.26956         1.89245    
guidesymopt> BEST orientation guidesym value     -20.38304488     for aa    -0.4770001002       -0.9058896715        0.4935639360     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8020520     RMS=    0.7671440448E-02
guidesymcheck> mean and sd:         0.4946033501        0.4318047844 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.8139647103        1.8139647103       -2.7067827771
      35        1.8689013442        1.8689013442       -3.5684793087
guidesymcheck> suggest replacing atom       35 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12797 E=     -119.5046581997 steps=   99 RMS= 0.75150E-02                               t=      784.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12798 E=     -119.8186895346 steps=  114 RMS= 0.61468E-02                               t=      784.5
guidesymcheck> mean and sd:         0.4841125471        0.3985323074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7409221163        3.5548868266       -2.4554525374
guidesymcheck> new minimum improves the energy from     -119.8020520     to     -119.8186895    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12799 E=    -119.818018791637     steps=   77 RMS= 0.55012E-02 Markov E=    -119.818689534564     t=      784.5
guidesymopt> initial guidesym value for identity orientation=    -20.22215714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44101417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18838540     iterations=     7 aa      1.48778        0.388288        0.941990E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39828166     iterations=    11 aa    -0.842124        -1.00130         2.72142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39828166     iterations=    12 aa    -0.786280        0.431420        0.241953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16555975     iterations=     9 aa     0.402227         2.72963       -0.554698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06748425     iterations=    18 aa     0.169765E-01     2.00244        0.490488E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86949528     iterations=    10 aa    -0.478199       -0.851606        0.457743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00789363     iterations=    14 aa     -1.78812        0.346025        -2.03224    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86949528     iterations=    13 aa     0.113780         2.28768        0.784843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16555975     iterations=     7 aa     -2.52255        0.883244        0.340259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39828166     iterations=     9 aa    -0.806829        -1.08611         2.82068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26116533     iterations=     9 aa     -2.16711        0.627939        0.956959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39828166     iterations=    16 aa      2.35818        0.326861        0.794390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22529892     iterations=    11 aa     0.952429         1.33399        -1.76398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39828166     iterations=     9 aa     -1.27990        -2.40752        -1.29449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48533974     iterations=    13 aa     -2.19772        0.128312        0.899542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44101417     iterations=     9 aa     -2.39243       -0.962561        0.915318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07539944     iterations=    13 aa     0.458414         1.63784        -1.13045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15828291     iterations=     7 aa    -0.668499        0.887103        0.813696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22529892     iterations=    15 aa     -1.69785       -0.172581         1.93621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26116533     iterations=    12 aa      1.63215         1.81759        -1.31022    
guidesymopt> BEST orientation guidesym value     -20.86949528     for aa     0.1137796063         2.287681491        0.7848427359     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8180188     RMS=    0.5501206300E-02
guidesymcheck> mean and sd:         0.4247648364        0.3114581230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4904632219        1.4904632219       -3.4268780628
guidesymcheck> mean and sd:         0.4285660630        0.3207188947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12800 E=    -119.352706570720     steps=   89 RMS= 0.78400E-02 Markov E=    -119.818018791637     t=      784.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12801 E=    -119.453881488137     steps=  183 RMS= 0.57433E-02 Markov E=    -119.818018791637     t=      784.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12802 E=    -119.748266690077     steps=   92 RMS= 0.70786E-02 Markov E=    -119.818018791637     t=      784.8
guidesymopt> initial guidesym value for identity orientation=    -20.54178433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88225799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59064364     iterations=    12 aa      1.26697        0.809102         1.29690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71526233     iterations=    15 aa     -2.39024       -0.217320E-01   -0.944751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53417501     iterations=    15 aa     0.216109         3.08024        0.348101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48225024     iterations=    14 aa     -2.03685       -0.717221E-01   -0.385393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72562414     iterations=    19 aa     -1.02873        0.335824E-01     1.37904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71526233     iterations=     8 aa    -0.455617         1.03524         1.97142    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88225799     iterations=     8 aa     0.817385        0.626762         2.35317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73871632     iterations=     8 aa     -2.07041         1.15723        0.546983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48780656     iterations=     5 aa     0.199345       -0.111406        0.264201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62713419     iterations=     6 aa    -0.942625E-01     1.12014         1.72008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56079200     iterations=    23 aa     0.130815        0.193347E-01    -1.24272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72562414     iterations=    24 aa     -1.04191       -0.173132E-01     1.46824    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07817866     iterations=    15 aa    -0.385315       -0.868742        0.627128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88225799     iterations=    20 aa     -1.81565        -2.18229         1.17835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36230255     iterations=     7 aa     0.976120       -0.568336         1.83050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71526233     iterations=    14 aa     -1.20055        -1.85150        0.100107    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07817866     iterations=    18 aa    -0.748577       -0.564420       -0.311876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53417501     iterations=    11 aa      2.79628       -0.869525       -0.124803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51974495     iterations=    13 aa      1.98236        0.882017         1.55833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83731876     iterations=     6 aa    -0.602479         1.36320        -2.74593    
guidesymopt> BEST orientation guidesym value     -21.07817866     for aa    -0.7485774440       -0.5644197780       -0.3118758998     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7482667     RMS=    0.7078590426E-02
guidesymcheck> mean and sd:         0.4776227657        0.4003514303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1411663346        2.1411663346       -3.2616031209
guidesymcheck> mean and sd:         0.4690310687        0.3473203273 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12803 E=    -118.037813497084     steps=  150 RMS= 0.73088E-02 Markov E=    -119.748266690077     t=      784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12804 E=    -118.647872735295     steps=  107 RMS= 0.75382E-02 Markov E=    -119.748266690077     t=      784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12805 E=    -118.249660019808     steps=   75 RMS= 0.75269E-02 Markov E=    -119.748266690077     t=      785.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12806 E=    -118.861046767934     steps=  134 RMS= 0.72079E-02 Markov E=    -119.748266690077     t=      785.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12807 E=    -119.784327271803     steps=   79 RMS= 0.79424E-02 Markov E=    -119.748266690077     t=      785.1
guidesymopt> initial guidesym value for identity orientation=    -20.60162426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94851803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47622167     iterations=     9 aa    -0.516012E-01     1.61483       -0.705901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32105153     iterations=    17 aa      1.85523        -1.77504       -0.469100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32105153     iterations=     6 aa    -0.528942       -0.528813         1.85440    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94851803     iterations=    14 aa     0.586239       -0.526192       -0.270725    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06064724     iterations=    14 aa      1.94147         1.15317       -0.265583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60197651     iterations=    11 aa     0.204055         2.18077        -1.00590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78050361     iterations=    16 aa      1.64505         2.04066        -1.08368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76368346     iterations=    14 aa     0.320774        0.897865        0.629427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43150660     iterations=     9 aa     -1.24948       -0.780375        -1.07417    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06064724     iterations=    15 aa     0.803883         2.13946        0.456961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60677982     iterations=     7 aa     -1.13283        -2.05274       -0.672045E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34867533     iterations=    10 aa     -1.33634       -0.535385         1.04427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53081687     iterations=    13 aa     0.352704        -2.00995       -0.385167E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94851803     iterations=    19 aa     0.847974        0.374716         1.88965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47970046     iterations=     8 aa      1.34124        0.253639        0.157910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16739017     iterations=     5 aa     0.298943        -1.42798        0.209432E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53743649     iterations=     8 aa     -1.37510         1.18020       -0.730033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78050361     iterations=     9 aa     -1.24558         1.93817        0.632337E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32131417     iterations=    13 aa      1.82412        -2.31804        0.962437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76368346     iterations=    16 aa    -0.583657         1.02965         2.18104    
guidesymopt> BEST orientation guidesym value     -21.06064724     for aa      1.941467241         1.153172060       -0.2655825588     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7843273     RMS=    0.7942407485E-02
guidesymcheck> mean and sd:         0.4718876106        0.3591518246 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583074467        0.3548993305 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6768469616        2.5176607666       -3.1244374831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12808 E=    -119.168863714550     steps=  118 RMS= 0.78546E-02 Markov E=    -119.784327271803     t=      785.2
guidesymopt> initial guidesym value for identity orientation=    -20.32395144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71440227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13991170     iterations=    16 aa     0.216614        -1.29797        0.278335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35506910     iterations=     7 aa     0.293474         2.22098         1.51870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34228782     iterations=    12 aa    -0.692876         1.39146        0.930224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29023640     iterations=    12 aa      1.46103       -0.243725       -0.674161    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76457767     iterations=    13 aa      2.13416        -1.32176        -1.22721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71440227     iterations=    14 aa     -1.08940         2.14142       -0.287844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40014034     iterations=     8 aa    -0.244825         1.38978        -2.09779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46768193     iterations=    12 aa     -1.11361         1.05524         2.36609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46497715     iterations=     7 aa     0.800202       -0.302783E-02   -0.172844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37771651     iterations=    17 aa    -0.835412E-01    0.102301        0.737374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34593270     iterations=    15 aa    -0.550010       -0.880062        -1.05351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59074252     iterations=    15 aa     -2.34082       -0.407615       -0.794615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71440227     iterations=    19 aa      2.09321         2.03747        -1.16425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26596952     iterations=     5 aa     -1.50038       -0.382951       -0.935045    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57568413     iterations=    18 aa    -0.604423         2.57556       -0.909321    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78022323     iterations=     9 aa     -1.15770        0.372288        -1.77791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63645529     iterations=     8 aa     0.985044        -2.00834       -0.379097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52036707     iterations=    12 aa     -1.45516       -0.649762E-01     1.37566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57227463     iterations=     6 aa     -1.42835         2.03368        0.163244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72514321     iterations=    13 aa     0.772871       -0.426251        0.941675    
guidesymopt> BEST orientation guidesym value     -20.78022323     for aa     -1.157699679        0.3722881025        -1.777910940     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.1688637     RMS=    0.7854614135E-02
guidesymcheck> mean and sd:         0.5031240239        0.3575473790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8905868566        1.8905868566       -3.3777858964
guidesymcheck> mean and sd:         0.4823686608        0.3251438847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5714476739        2.2131606724       -3.4095378254
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12809 E=    -118.978977713217     steps=  139 RMS= 0.57151E-02 Markov E=    -119.168863714550     t=      785.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12810 E=    -119.288682324345     steps=  129 RMS= 0.67843E-02 Markov E=    -119.168863714550     t=      785.4
guidesymopt> initial guidesym value for identity orientation=    -20.58521597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92261529    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92261529     iterations=    14 aa      2.92639         1.14688        -1.38367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65877434     iterations=    14 aa      1.32292       -0.830448        -2.19946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75229166     iterations=    11 aa    -0.159871        -2.26714        0.372599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69681732     iterations=    10 aa      1.49549        -1.41960        0.158345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81072231     iterations=     7 aa     0.804325        0.884117        -2.72983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43043163     iterations=     8 aa      1.10050         1.22441        0.563580E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59673181     iterations=     6 aa     0.178287       -0.125356         1.07873    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62474179     iterations=    15 aa    -0.761473        -1.58332         2.51530    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17521174     iterations=    10 aa      2.17688        -1.24706        -1.21926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75229166     iterations=    11 aa     0.867035        -2.22403        0.814955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43043163     iterations=    13 aa    -0.790977        -1.28082        0.347611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45245243     iterations=     9 aa     -1.10800         1.32720        0.504929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67601188     iterations=    11 aa    -0.396153       -0.292116E-01    -1.44837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81072231     iterations=    18 aa      1.03966        -2.09233       -0.284851    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69807797     iterations=    22 aa    -0.338501         1.10129        -1.11066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65877434     iterations=     8 aa    -0.557802         1.39870         2.05854    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17521174     iterations=    22 aa     0.888926         2.04666        0.558371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61534798     iterations=     7 aa     -2.25993         1.06659       -0.668038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62474179     iterations=     8 aa    -0.775285         1.00178       -0.884122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71100628     iterations=    13 aa     0.688058       -0.842411        -1.62737    
guidesymopt> BEST orientation guidesym value     -21.17521174     for aa     0.8889255163         2.046664024        0.5583712759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2886823     RMS=    0.6784320673E-02
guidesymcheck> mean and sd:         0.4652111062        0.3354775990 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5170739663        1.5170739663       -3.4207230658
guidesymcheck> mean and sd:         0.4661193214        0.3167576696 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12811 E=    -119.117598060123     steps=  104 RMS= 0.73944E-02 Markov E=    -119.288682324345     t=      785.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12812 E=    -119.332517163249     steps=   88 RMS= 0.79671E-02 Markov E=    -119.288682324345     t=      785.6
guidesymopt> initial guidesym value for identity orientation=    -20.60021210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96514674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45655437     iterations=     9 aa      1.46034       -0.375405         2.28273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84003584     iterations=    13 aa      1.03216        0.111932        -1.85779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60693456     iterations=    14 aa     0.876297E-01     2.08132        -1.25100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78011107     iterations=     9 aa    -0.131979         1.93068         2.33992    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96514674     iterations=    16 aa     0.387953         2.42382       -0.882204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52412425     iterations=    10 aa      2.28077        0.812671       -0.912409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85134515     iterations=    10 aa      2.57718       -0.508211       -0.829303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64320979     iterations=    12 aa      1.13835        -1.43179        0.430840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50276977     iterations=    11 aa     -1.61345        0.854032         1.06117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77967086     iterations=    11 aa    -0.382825        0.746025       -0.507281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63144857     iterations=    14 aa     0.355929         1.79378        -2.39791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78011107     iterations=     8 aa     -1.75838       -0.125148       -0.950041E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96514674     iterations=     8 aa     -1.14055         1.98095       -0.220526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54198831     iterations=    12 aa    -0.889637        -2.07510        -2.00761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77967086     iterations=    12 aa    -0.216190        0.833731       -0.921046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69880566     iterations=     9 aa     -1.63784        -1.34567       -0.189204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84003584     iterations=    10 aa     0.787941        -2.26863        0.806585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75644200     iterations=     8 aa      1.94593        -2.44573       -0.554452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78243730     iterations=     5 aa     0.731596        0.766500         1.42717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84003584     iterations=     7 aa     -2.58255         1.04486        -1.31023    
guidesymopt> BEST orientation guidesym value     -20.96514674     for aa      1.571535569         2.194502796        -1.217736655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3325172     RMS=    0.7967142007E-02
guidesymcheck> mean and sd:         0.5261959791        0.3791363680 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5506822153        0.4195275302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.8392343540        2.3564826057       -3.7583029272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12813 E=    -119.095295566744     steps=  145 RMS= 0.75626E-02 Markov E=    -119.332517163249     t=      785.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12814 E=    -118.822985156124     steps=  125 RMS= 0.75824E-02 Markov E=    -119.332517163249     t=      785.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12815 E=    -119.341186039236     steps=  103 RMS= 0.65488E-02 Markov E=    -119.332517163249     t=      785.8
guidesymopt> initial guidesym value for identity orientation=    -20.73922388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74781162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66762040     iterations=     6 aa    -0.397911         1.58976        -1.81129    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96076340     iterations=    12 aa     0.868758       -0.298067        0.975420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66762460     iterations=    16 aa      2.93455         1.07572       -0.291030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68335804     iterations=    11 aa      1.03024        0.578852       -0.289075    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71009013     iterations=     8 aa     0.698478         1.08038         2.45233    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98437967     iterations=    12 aa     0.809266        -1.09350         2.75479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64412318     iterations=    14 aa     0.231434         2.22853        -1.23407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71336131     iterations=     8 aa     -2.19642        0.348741       -0.168357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74781162     iterations=     6 aa     0.271353E-01    0.382397E-02    -1.86500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81493613     iterations=     7 aa      2.25877       -0.731688        0.498514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56010348     iterations=     8 aa     0.611127       -0.675592        -2.08924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66762040     iterations=    19 aa     0.270144        -2.14337        -1.65557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75090896     iterations=    17 aa      1.53269         1.65886         1.36060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62297775     iterations=     8 aa     0.794808         1.40121        -2.12512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55075612     iterations=     8 aa    -0.237889        -1.76422        -2.26514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68818160     iterations=     6 aa     0.636762E-01     1.22411        -1.66815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68763301     iterations=    13 aa     -1.53638         1.06014        -1.09008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75090896     iterations=     5 aa     -1.04194        0.584795       -0.402911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62752469     iterations=     9 aa    -0.226959       -0.173296       -0.690509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46181972     iterations=     9 aa     0.200445         2.19917         2.37055    
guidesymopt> BEST orientation guidesym value     -20.98437967     for aa     0.8092656275        -1.093497715         2.754787059     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3411860     RMS=    0.6548848458E-02
guidesymcheck> mean and sd:         0.4749505346        0.3113766601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5578940549        1.5578940549       -3.7126557046
guidesymcheck> mean and sd:         0.4984729426        0.3470463948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6553880381        2.0085151714       -3.3200732548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12816 E=    -118.699355633596     steps=  105 RMS= 0.56069E-02 Markov E=    -119.341186039236     t=      785.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12817 E=    -117.722178502940     steps=   92 RMS= 0.72581E-02 Markov E=    -119.341186039236     t=      786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12818 E=    -119.548048955151     steps=   71 RMS= 0.73067E-02 Markov E=    -119.341186039236     t=      786.0
guidesymopt> initial guidesym value for identity orientation=    -20.61271222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85473829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64583390     iterations=    10 aa     0.885427        0.110970        0.141175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55366998     iterations=    17 aa     -1.16294        0.237946         1.63208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68267016     iterations=    10 aa     0.674391        0.420660        0.345117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75929935     iterations=     8 aa     -1.15656        0.270423        0.581128    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94383531     iterations=    14 aa      1.97507         1.12569       -0.196504    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94383531     iterations=     7 aa     0.570058         2.28188        0.641949    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44249586     iterations=     7 aa     -1.72863       -0.519551         1.17640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40854786     iterations=    10 aa     0.860481         1.28992        0.597686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72863486     iterations=    17 aa     0.415922        -2.35552       -0.608704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41503000     iterations=    22 aa    -0.580979E-01    -1.67429        0.284274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72967502     iterations=    10 aa     0.200958         1.07346        0.822210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66849971     iterations=    15 aa     0.336290E-01   -0.961133E-01   -0.569926E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94383531     iterations=    12 aa    -0.911094       -0.132204        -1.04373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44249586     iterations=     8 aa     -1.18778         1.18439       -0.428655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72863486     iterations=    14 aa     -2.33653        -1.83125        -1.30160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66305127     iterations=    16 aa      1.29057        0.422790         1.67550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62339095     iterations=    11 aa     0.418237        0.803100        0.372738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68420869     iterations=    21 aa    -0.140774         2.62944       -0.663533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48087546     iterations=     6 aa     -2.82543        0.630451       -0.991685    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94693997     iterations=    18 aa     -1.98082         1.10187        0.367735    
guidesymopt> BEST orientation guidesym value     -20.94693997     for aa     -1.980817990         1.101871922        0.3677353762     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5480490     RMS=    0.7306663406E-02
guidesymcheck> mean and sd:         0.4915516516        0.3983790472 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1711933368        2.1711933368       -3.5091286123
guidesymcheck> mean and sd:         0.5239379293        0.4465899213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.2450927807        2.8594518344       -3.3189513308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12819 E=    -119.484302729578     steps=   95 RMS= 0.60374E-02 Markov E=    -119.548048955151     t=      786.1
guidesymopt> initial guidesym value for identity orientation=    -20.67692086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96861006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54353277     iterations=    10 aa     0.234178       -0.284549        -1.95988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74508741     iterations=    29 aa      1.25521        -1.61336       -0.358462    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80542175     iterations=    10 aa    -0.807204E-01    -2.41350       -0.817324    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96861006     iterations=    11 aa      2.17678        -1.12761        -1.13543    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14374477     iterations=    10 aa     -2.42226       -0.714172         1.11187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64605621     iterations=    11 aa      1.02109         1.37283       -0.713507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95600540     iterations=     8 aa      1.22530        -1.12698        -2.82646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85142664     iterations=     8 aa    -0.523572       -0.975791         1.46114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65557508     iterations=    21 aa     0.844851         3.09484        0.246222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54684261     iterations=     8 aa      2.61303       -0.460245         1.10580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71910954     iterations=    11 aa      1.16236        -1.03822        -1.47503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64605621     iterations=     8 aa     -1.44572       -0.812726        -1.41341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60419123     iterations=     9 aa    -0.540195        -2.48861        0.888094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77505388     iterations=     7 aa      1.12397        -1.14839        -2.47970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96861006     iterations=    15 aa      2.26207       -0.280412E-01   -0.686028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95600540     iterations=    10 aa     0.270153        -2.20857        0.923225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95600540     iterations=     9 aa     -2.28796        0.650953E-01    -1.08204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60195447     iterations=    19 aa     -1.74805       -0.254237        -2.34907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95600540     iterations=    12 aa     0.689030        0.808187       -0.773942E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97270202     iterations=     8 aa    -0.987514        0.577685        -2.23241    
guidesymopt> BEST orientation guidesym value     -21.14374477     for aa     -2.422263930       -0.7141717330         1.111868263     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4843027     RMS=    0.6037353919E-02
guidesymcheck> mean and sd:         0.4644181131        0.3594429241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6531236484        1.6531236484       -3.4666236668
guidesymcheck> mean and sd:         0.4781060639        0.4096285455 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.9738794090        3.0323533903       -3.3006896450
      24        2.0380368561        2.9194902799       -3.7917213223
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12820 E=     -118.6889893417 steps=  105 RMS= 0.70781E-02                               t=      786.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12821 E=     -118.6139077158 steps=   72 RMS= 0.79332E-02                               t=      786.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12822 E=    -118.364809151439     steps=  211 RMS= 0.76117E-02 Markov E=    -119.484302729578     t=      786.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12823 E=    -118.393997078578     steps=   69 RMS= 0.61891E-02 Markov E=    -119.484302729578     t=      786.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12824 E=    -119.701907404727     steps=  117 RMS= 0.73118E-02 Markov E=    -119.484302729578     t=      786.5
guidesymopt> initial guidesym value for identity orientation=    -20.18118336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38635429    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41385266     iterations=    13 aa     -1.82633       -0.342203        -1.83184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31043849     iterations=    18 aa      1.31406         1.77784        0.533495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11439902     iterations=    12 aa    -0.626097       -0.275553        0.771703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31043849     iterations=     7 aa    -0.892341       -0.407978       -0.671930E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99006593     iterations=    14 aa     0.466257        -2.38134       -0.111816E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99557897     iterations=     8 aa     -1.90201        -2.09842        0.290777    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50312264     iterations=    16 aa      1.63218        -1.34561        0.293708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31043849     iterations=     9 aa      1.22678         1.85335        0.590444    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55852734     iterations=    11 aa      2.11219       -0.972208        -1.32797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27177636     iterations=    13 aa    -0.127430       -0.171637        -1.68760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20697005     iterations=     9 aa    -0.556355         1.42514        0.605224    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66934206     iterations=    11 aa     0.967036         1.17724         3.04430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52028665     iterations=     5 aa      1.08120       -0.886687        -2.51724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16267018     iterations=     8 aa    -0.314363        0.490944         2.00856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50312264     iterations=     8 aa     0.186484        -2.16370       -0.650351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09836495     iterations=    11 aa     -1.65525         1.46477       -0.637256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30348359     iterations=    12 aa     0.830180         1.44968         1.28394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30348359     iterations=     8 aa      1.46571       -0.686948        -1.05612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00512968     iterations=     9 aa    -0.564362        -1.96892       -0.568628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55852734     iterations=    16 aa      1.76500        -1.92804        -1.65175    
guidesymopt> BEST orientation guidesym value     -20.66934206     for aa     0.9670361495         1.177244123         3.044301263     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7019074     RMS=    0.7311799553E-02
guidesymcheck> mean and sd:         0.4615171286        0.4010751484 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.7671762434        1.7671762434       -3.8554152110
       4        1.9783060324        1.9783060324       -3.3620250306
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12825 E=     -119.0664933050 steps=   99 RMS= 0.63619E-02                               t=      786.6
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12826 E=     -119.0987326926 steps=  124 RMS= 0.66122E-02                               t=      786.6
guidesymcheck> mean and sd:         0.4599089669        0.3864595153 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9280396942        3.9063457266       -2.9421826714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12827 E=    -118.873416851145     steps=  126 RMS= 0.77787E-02 Markov E=    -119.701907404727     t=      786.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12828 E=    -118.764649214822     steps=  114 RMS= 0.71699E-02 Markov E=    -119.701907404727     t=      786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12829 E=    -119.115411596074     steps=   86 RMS= 0.72752E-02 Markov E=    -119.701907404727     t=      786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12830 E=    -119.059760548881     steps=   87 RMS= 0.75239E-02 Markov E=    -119.701907404727     t=      786.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12831 E=    -118.589758245516     steps=  136 RMS= 0.69777E-02 Markov E=    -119.701907404727     t=      787.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12832 E=    -118.898426958123     steps=   90 RMS= 0.67849E-02 Markov E=    -119.701907404727     t=      787.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12833 E=    -119.646462028916     steps=   66 RMS= 0.76995E-02 Markov E=    -119.701907404727     t=      787.1
guidesymopt> initial guidesym value for identity orientation=    -20.24723034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97419949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22738143     iterations=     8 aa     -1.17265       -0.662225        -2.33609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45177042     iterations=    11 aa      1.53410        0.917545        -1.27102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24693191     iterations=     7 aa     0.871430        0.584778        -1.33575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50475798     iterations=     9 aa     0.463765E-01    0.185493       -0.187543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48082813     iterations=    19 aa      1.84010         1.15676        0.370999E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31933437     iterations=    10 aa      1.97791       -0.734269        0.216606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48134956     iterations=    11 aa      1.35808       -0.370145       -0.830374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20347729     iterations=     7 aa    -0.956265       -0.877414        0.832531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48134956     iterations=    11 aa      1.02519        0.975006        0.886426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55529735     iterations=    15 aa     0.332353        0.117713         2.92960    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60687996     iterations=    18 aa      1.94903       -0.860636        0.630386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26655762     iterations=    11 aa      2.40998       -0.768963       -0.288722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60687996     iterations=     9 aa    -0.704125        0.812110        0.143496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20347729     iterations=     9 aa     -1.12697        0.867873        -1.55751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60687996     iterations=    15 aa      1.06046        -1.77765       -0.119165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06635882     iterations=     8 aa     -1.68742        0.626643       -0.385446E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34332134     iterations=    11 aa      1.45385         1.28310        -1.28540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31847836     iterations=    19 aa      1.85839         1.04476       -0.929853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54869099     iterations=    11 aa      1.12478         2.02141       -0.164069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36669219     iterations=     7 aa     -1.75666         1.18283         1.47612    
guidesymopt> BEST orientation guidesym value     -20.97419949     for aa     -2.454508924       -0.7567747283         1.129907083     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.6464620     RMS=    0.7699461522E-02
guidesymcheck> mean and sd:         0.4404026357        0.4020943786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9335871993        1.9335871993       -3.4176606709
guidesymcheck> mean and sd:         0.4444190407        0.4252208937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.9589566977        2.6224999017       -3.7199569747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12834 E=    -119.325524886570     steps=   94 RMS= 0.78181E-02 Markov E=    -119.646462028916     t=      787.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12835 E=    -118.901919885179     steps=  118 RMS= 0.72925E-02 Markov E=    -119.646462028916     t=      787.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12836 E=    -118.418128857947     steps=  106 RMS= 0.75371E-02 Markov E=    -119.646462028916     t=      787.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12837 E=    -118.812981651121     steps=  112 RMS= 0.77782E-02 Markov E=    -119.646462028916     t=      787.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12838 E=    -119.650175882738     steps=   57 RMS= 0.67035E-02 Markov E=    -119.646462028916     t=      787.4
guidesymopt> initial guidesym value for identity orientation=    -20.25683383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51645075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25805104     iterations=     8 aa    -0.601660       -0.240854        0.585456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00817837     iterations=    13 aa      2.80483         1.25415        -1.38161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59865824     iterations=     7 aa     0.194038       -0.152632        0.964019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26833684     iterations=     8 aa      2.82127       -0.320291       -0.362513    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00817837     iterations=    13 aa     0.910326       -0.211450         1.21294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26833684     iterations=    12 aa     0.776381E-01   -0.460738         2.20252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41198749     iterations=    14 aa     0.193563         1.98546        0.276711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66536665     iterations=    11 aa     -1.32620       -0.384402         2.13651    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51195818     iterations=    13 aa      1.10689         1.57401        0.301946    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51195818     iterations=    10 aa    -0.970861       -0.755031       -0.126523    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00817837     iterations=    13 aa     0.974369       -0.488271E-01     1.54087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45664246     iterations=    10 aa     0.341174        -2.01215        -2.56718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12084550     iterations=    12 aa     0.505857         1.91624        -1.17300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51645075     iterations=    14 aa    -0.196132        0.122348         2.37281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14829859     iterations=     9 aa     -2.00273       -0.107053         1.76259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57486305     iterations=    15 aa    -0.691341         1.21588         2.37117    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00817837     iterations=    11 aa     -2.39389        0.233155        0.791044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51645075     iterations=     5 aa    -0.925849E-01    0.171341         1.34161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38926137     iterations=    11 aa    -0.266223         1.63631        0.550300    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00817837     iterations=     7 aa    -0.312548       -0.979127        -1.85389    
guidesymopt> BEST orientation guidesym value     -21.00817837     for aa      2.804830702         1.254151027        -1.381609062     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6501759     RMS=    0.6703485397E-02
guidesymcheck> mean and sd:         0.4430795536        0.4165646896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9555641633        1.9555641633       -3.3917638624
guidesymcheck> mean and sd:         0.4388477500        0.4462917793 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      24        1.7855704139        2.3047273874       -3.7333884820
      11        1.9303615400        1.9708404533       -2.5984563742
      53        1.9862118048        3.6020156202       -2.8228680515
guidesymcheck> suggest replacing atom       53 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12839 E=     -118.7915269865 steps=   64 RMS= 0.60477E-02                               t=      787.4
guidesymcheck> suggest replacing atom       24 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12840 E=     -119.1107128535 steps=  100 RMS= 0.68144E-02                               t=      787.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12841 E=    -120.192017412499     steps=  252 RMS= 0.62944E-02 Markov E=    -119.650175882738     t=      787.6
guidesymopt> initial guidesym value for identity orientation=    -19.94969535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57340207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83504467     iterations=     8 aa    -0.543972        0.558890        -1.34763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16443154     iterations=    18 aa      3.24590        0.699572E-01    0.112409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54099499     iterations=    10 aa     -1.03508       -0.117444        -1.09477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54099499     iterations=    21 aa      2.30320       -0.528690        -1.02177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17710944     iterations=    13 aa      1.48622        -1.83075        0.691698E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95192952     iterations=    10 aa    -0.262619         2.61965       -0.812455    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57340207     iterations=    16 aa      1.07135        0.158755        -1.05862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79016556     iterations=    11 aa     -2.21052        0.725403       -0.466230    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05166875     iterations=    11 aa     -1.24986        -2.31446        0.262806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43368793     iterations=     8 aa    -0.174404         2.27665       -0.735871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54099499     iterations=    18 aa     0.720606         2.10065        0.600648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54099499     iterations=    10 aa    -0.105978        -1.07364         1.38640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87238475     iterations=    12 aa     -1.94033       -0.119636        0.169304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54099499     iterations=    11 aa      1.48251         1.56990        0.118112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16443154     iterations=    12 aa     -1.92985        -2.32130        0.535967E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08828119     iterations=     8 aa     -1.68328        0.231735       -0.384748    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57340207     iterations=    21 aa     -1.56908        -1.41756        0.445090E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96170861     iterations=    12 aa      2.16739         1.29597        -1.31089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17074403     iterations=    21 aa     0.908031        0.367312         2.57336    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57340207     iterations=    25 aa      1.12021       -0.819976        -2.40853    
guidesymopt> BEST orientation guidesym value     -20.57340207     for aa     -2.273665072        0.4371128277        -1.039585628     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1920174     RMS=    0.6294379979E-02
guidesymcheck> mean and sd:         0.4899788479        0.3119741935 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4947737189        0.3196698990 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12842 E=    -119.480607065744     steps=   97 RMS= 0.74285E-02 Markov E=    -120.192017412499     t=      787.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12843 E=    -119.480158640182     steps=  150 RMS= 0.71521E-02 Markov E=    -120.192017412499     t=      787.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12844 E=    -118.880004548997     steps=  108 RMS= 0.79698E-02 Markov E=    -120.192017412499     t=      787.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12845 E=    -120.222759329364     steps=   80 RMS= 0.78466E-02 Markov E=    -120.192017412499     t=      787.9
guidesymopt> initial guidesym value for identity orientation=    -20.11218668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29116892    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68373552     iterations=    14 aa     0.227468         2.35049       -0.886218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94979706     iterations=    12 aa      1.18829       -0.691181        0.748285E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68373552     iterations=    15 aa     -1.02539         1.96541       -0.283610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07295039     iterations=     9 aa    -0.963163       -0.736077        0.437406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31712296     iterations=    13 aa    -0.547895        0.837194       -0.612943E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68373552     iterations=    22 aa     -1.36797         1.72707       -0.735155E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94979706     iterations=    19 aa     -1.14582         1.37294       -0.438985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95392883     iterations=     9 aa     -2.46326       -0.387571E-01    -1.73868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57824117     iterations=    13 aa     0.402925E-01     1.18478         1.50831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07295039     iterations=    15 aa      1.95248        0.193304       -0.402426    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68373552     iterations=    23 aa      3.32765        0.489289        -1.41883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07295039     iterations=    13 aa    -0.782849         1.52093        -2.49126    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68373552     iterations=     8 aa    -0.135922         2.30261       -0.733169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32093006     iterations=     9 aa      2.90531         1.50590        0.127935E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89390716     iterations=    15 aa     0.436075         1.57287       -0.783945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94979706     iterations=    10 aa      1.39536       -0.206661        0.707972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31712296     iterations=    12 aa     -1.19762       -0.151325         1.95161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09488887     iterations=    12 aa     0.379641        -2.19212       -0.212893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35079816     iterations=     8 aa    -0.911652       -0.429498       -0.574713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18753300     iterations=     8 aa     -1.36548        0.353071        -2.77310    
guidesymopt> BEST orientation guidesym value     -20.68373552     for aa     0.2274676418         2.350491349       -0.8862179829     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2227593     RMS=    0.7846643448E-02
guidesymcheck> mean and sd:         0.4672460640        0.3980699450 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7154114439        1.7154114439       -3.5074076724
      24        1.9884240746        1.9884240746       -3.1048894277
guidesymcheck> suggest replacing atom       24 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12846 E=     -119.2871404652 steps=   84 RMS= 0.77230E-02                               t=      788.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12847 E=     -120.2750554135 steps=   70 RMS= 0.59363E-02                               t=      788.1
guidesymcheck> mean and sd:         0.4701993713        0.3712389465 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.2227593     to     -120.2750554    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12848 E=    -120.078856927709     steps=   89 RMS= 0.79361E-02 Markov E=    -120.275055413458     t=      788.1
guidesymopt> initial guidesym value for identity orientation=    -20.09733938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93171871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54682763     iterations=    19 aa     0.852121        -2.69060         1.06209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54682763     iterations=    14 aa      1.37184        -2.59568         1.12243    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93171871     iterations=    13 aa     0.335959       -0.943980       -0.796654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00813068     iterations=    13 aa      1.23386         1.04507        -1.66154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60540743     iterations=    14 aa     -2.24549         1.15731        -1.07748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60540743     iterations=    11 aa     0.976748       -0.211484        -1.54884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20203713     iterations=    17 aa     -1.18426        -1.36041         1.28371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00813068     iterations=    17 aa     -1.80606        -1.08193        -1.62238    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93171871     iterations=    17 aa     -1.99939        0.915519        0.415669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60540743     iterations=    14 aa     0.951513       -0.696519E-02    -1.17124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73146242     iterations=    11 aa     -1.02338        0.573855        -2.13401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15102138     iterations=    11 aa     0.147146        -1.43876        0.774049    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93171871     iterations=    16 aa     -1.27451         1.76092       -0.171053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73146242     iterations=     7 aa    -0.837395         1.20134        -2.88549    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93171871     iterations=    20 aa     0.326513       -0.948827       -0.815823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93978498     iterations=    15 aa      1.27886         1.05467         1.52301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02188375     iterations=    13 aa     0.713687         1.66393         1.32702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81314906     iterations=     9 aa      2.34586        0.258671        0.953084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54682763     iterations=    13 aa     -2.00813        -1.33879        0.957824E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93171871     iterations=    11 aa     0.840640         2.32057        -1.17675    
guidesymopt> BEST orientation guidesym value     -20.93171871     for aa     0.3359594224       -0.9439799751       -0.7966536606     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2750554     RMS=    0.7936111323E-02
guidesymcheck> mean and sd:         0.4322980250        0.3548042042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7152294066        1.7152294066       -3.5161738429
guidesymcheck> mean and sd:         0.4186069240        0.3470725662 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5934591107        1.7534334367       -3.6239416991
       4        1.6623972441        2.2475031522       -3.8098945959
guidesymcheck> suggest replacing atom        4 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12849 E=     -118.6032674755 steps=   89 RMS= 0.66788E-02                               t=      788.2
guidesymcheck> suggest replacing atom       32 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12850 E=     -119.6400356824 steps=   77 RMS= 0.69704E-02                               t=      788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12851 E=    -119.477533325118     steps=  122 RMS= 0.60210E-02 Markov E=    -120.275055413458     t=      788.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12852 E=    -119.814826177242     steps=   80 RMS= 0.40838E-02 Markov E=    -120.275055413458     t=      788.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12853 E=    -119.820807273784     steps=   79 RMS= 0.78206E-02 Markov E=    -120.275055413458     t=      788.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12854 E=    -118.961608144964     steps=  128 RMS= 0.64471E-02 Markov E=    -120.275055413458     t=      788.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12855 E=    -119.949669705060     steps=   68 RMS= 0.56362E-02 Markov E=    -120.275055413458     t=      788.5
guidesymopt> initial guidesym value for identity orientation=    -20.13784817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06312378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18961691     iterations=    13 aa      1.51620       -0.132375       -0.118652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27053062     iterations=     8 aa     0.987014         1.63759        0.436708    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06312378     iterations=    11 aa     -1.75166         1.22840        0.174264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81082440     iterations=     6 aa    -0.571188E-01    -2.35991       -0.900484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60063317     iterations=    16 aa      2.33427       -0.718794        -1.08720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81082440     iterations=     9 aa    -0.651979        -2.38551        -1.11768    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06312378     iterations=    11 aa     0.741147         2.31951        -1.20761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11269307     iterations=     6 aa    -0.142091         1.79159        0.396172    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06312378     iterations=    19 aa     -2.09772        0.615355        0.550436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54102539     iterations=    20 aa     0.776731        -1.21931        -2.99129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31792650     iterations=     8 aa    -0.281573        0.884682         2.53992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06057841     iterations=    18 aa     0.633414         1.42907         2.58231    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06312378     iterations=    17 aa     -1.41746       -0.974832        -3.05492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58412340     iterations=    13 aa    -0.548932       -0.613098        0.106636    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06312378     iterations=    15 aa     0.674951E-01    -1.09807        -1.36028    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06312378     iterations=    12 aa      1.14102        0.638492         2.26675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16176290     iterations=    13 aa     -2.40776        -2.05071       -0.155348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54102539     iterations=    18 aa     -2.04417       -0.956432       -0.247285    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13910467     iterations=    12 aa      1.33441       -0.384191         2.47625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31792650     iterations=     9 aa     0.733805       -0.219567        -1.59073    
guidesymopt> BEST orientation guidesym value     -21.06312378     for aa     -1.417458437       -0.9748320697        -3.054921690     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9496697     RMS=    0.5636165486E-02
guidesymcheck> mean and sd:         0.4031801674        0.3344978950 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7799244831        1.7799244831       -3.4573588143
guidesymcheck> mean and sd:         0.4004592482        0.3103190381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12856 E=    -120.207365178992     steps=   74 RMS= 0.60773E-02 Markov E=    -119.949669705060     t=      788.6
guidesymopt> initial guidesym value for identity orientation=    -20.14512832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15545085    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69234824     iterations=     6 aa     -1.16115         2.36616         1.28362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80954509     iterations=     8 aa     -1.69130        -2.11219        -1.38742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16981969     iterations=     9 aa     -1.59626        0.352450       -0.324441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55836484     iterations=    21 aa     0.144876        0.964303         1.35735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80954509     iterations=    10 aa      1.96037        -1.02051        0.342657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80954509     iterations=     7 aa     -1.06307       -0.828422         2.59267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55836484     iterations=    11 aa     0.894381        0.228075       -0.819279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05472107     iterations=     8 aa     0.385514         1.72595        0.219104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19214182     iterations=    11 aa    -0.643067E-01   -0.998290        0.405788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05763284     iterations=    12 aa     -1.37446        0.436943         2.72817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04576233     iterations=    11 aa     -1.15712        -1.57977        -1.07983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05763284     iterations=     9 aa     -1.18480        0.599982         2.46702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55836484     iterations=    17 aa      2.41640        -1.82573         1.41428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69234824     iterations=    22 aa      2.32467       -0.781720        -1.04472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29265862     iterations=     9 aa     -2.32425         1.31358       -0.834505    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15545085     iterations=    25 aa      1.12797        0.728901         2.40022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69234824     iterations=    13 aa     0.545512        -1.11848         2.41397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20650603     iterations=     9 aa      2.72720         1.38370       -0.119010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16981969     iterations=    13 aa     -1.61279       -0.236026        0.233084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80617583     iterations=     7 aa     0.806500         1.64858       -0.825687    
guidesymopt> BEST orientation guidesym value     -21.15545085     for aa      1.127972449        0.7289010391         2.400219459     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2073652     RMS=    0.6077345985E-02
guidesymcheck> mean and sd:         0.3987530661        0.3310359468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7086811664        1.7086811664       -3.6758598367
guidesymcheck> mean and sd:         0.3866368364        0.3005522508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3417810168        1.7456147864       -3.6505482074
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12857 E=    -120.179253600525     steps=  138 RMS= 0.65311E-02 Markov E=    -120.207365178992     t=      788.7
guidesymopt> initial guidesym value for identity orientation=    -19.77103787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43094760    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31734269     iterations=    29 aa     0.521572        0.862062        0.520099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76758026     iterations=    13 aa     0.926362         1.55292        -1.01331    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14352276     iterations=     9 aa    -0.538318        0.669240        0.498945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31734269     iterations=     8 aa      1.43132        -2.20582         1.40811    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79894426     iterations=    15 aa     -1.23620       -0.916800        -3.12988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43094760     iterations=     9 aa    -0.544213       -0.661914        0.221278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93632856     iterations=    11 aa     -1.36394        0.564598        0.749489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43094760     iterations=    11 aa    -0.872241       -0.202007        -1.00555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87306629     iterations=    11 aa     0.405389E-01    0.313846        -1.19849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81626357     iterations=    10 aa      1.74427        0.210142       -0.466170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95239462     iterations=    10 aa     -1.95988         2.22048       -0.175192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76016534     iterations=     8 aa    -0.369416E-01    -1.72715       -0.136268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43094760     iterations=    12 aa      1.89111        -2.19962        -1.31967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31479123     iterations=    11 aa     0.500447         1.23731        -1.70417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41950656     iterations=    25 aa     -1.08084       -0.303229         1.90690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14352276     iterations=     8 aa     -1.13306       -0.226246         2.49678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81626357     iterations=    19 aa     -1.28774         1.12881        -1.84779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74040863     iterations=     8 aa      1.70992       -0.798504       -0.754319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94372582     iterations=    28 aa     -1.67355        0.797896E-01    -1.51367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81674489     iterations=    16 aa      3.07392        0.208431       -0.730044E-01
guidesymopt> BEST orientation guidesym value     -20.79894426     for aa     -1.236200143       -0.9167995413        -3.129883275     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1792536     RMS=    0.6531094603E-02
guidesymcheck> mean and sd:         0.4310438946        0.3746315904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.4513743997        2.4513743997       -3.3614860094
guidesymcheck> mean and sd:         0.4099256276        0.2925787706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3711960154        1.9672408685       -3.7420526721
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12858 E=    -120.179858012177     steps=   88 RMS= 0.47620E-02 Markov E=    -120.179253600525     t=      788.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12859 E=    -120.297859245899     steps=  120 RMS= 0.58237E-02 Markov E=    -120.179858012177     t=      788.9
guidesymopt> initial guidesym value for identity orientation=    -20.01624885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79370210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76828415     iterations=    12 aa     -2.30508        0.369542        0.668503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48645869     iterations=    11 aa     0.832173         1.37372         1.42149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29229606     iterations=     7 aa     -1.72903         1.73985       -0.573348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78279256     iterations=     9 aa      1.74084       -0.999143        0.400072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78279256     iterations=    13 aa     0.239333E-01     1.26290        -1.33082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62230457     iterations=    12 aa     0.184649         1.01279         1.15539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17894349     iterations=     7 aa     -2.41323        -1.87930       -0.527877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12170691     iterations=     8 aa    -0.348979       -0.877897       -0.231477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48645869     iterations=    11 aa      1.14620        0.969366        0.911945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12447741     iterations=    15 aa     -1.32439        0.204430       -0.722193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76828415     iterations=    12 aa    -0.701712         2.18157       -0.494416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53419724     iterations=    10 aa      2.29709        0.726820        0.873259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76828415     iterations=    17 aa     -2.38781       -0.905427         1.12703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78279256     iterations=    16 aa    -0.657351        0.955697       -0.242600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62230457     iterations=    13 aa    -0.577839        -2.16790        0.615823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16679410     iterations=     7 aa    -0.995732        -1.01465       -0.718351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76828415     iterations=    10 aa    -0.444453        -1.03704        -2.16533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55564475     iterations=    18 aa      1.00866        -2.15020         1.31055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76828415     iterations=    11 aa     -1.43032         1.73056       -0.915810E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11104385     iterations=     7 aa     -1.28607        0.197467       -0.265048    
guidesymopt> BEST orientation guidesym value     -20.79370210     for aa     -1.534161415         2.203520934         1.296798802     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2978592     RMS=    0.5823692919E-02
guidesymcheck> mean and sd:         0.4100834771        0.2397153687 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4132177517        0.2638873718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4033831676        2.4580072903       -3.3729793437
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12860 E=    -120.563773860670     steps=  127 RMS= 0.57426E-02 Markov E=    -120.297859245899     t=      789.0
guidesymopt> initial guidesym value for identity orientation=    -20.11736773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26981028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77134761     iterations=    22 aa    -0.424554        -2.17278        0.837526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57322629     iterations=     8 aa     0.922255         1.98719        0.440151    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88172693     iterations=     8 aa      1.10912        0.284406         2.08842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04711632     iterations=    11 aa      1.18318         1.41757        -1.48111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04711632     iterations=    10 aa      2.08543        0.704038         2.29789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80678109     iterations=    11 aa     -1.04759       -0.858722         2.43342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72026224     iterations=    11 aa      2.22644        0.480858E-01     1.08638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80678109     iterations=    22 aa      2.18229       -0.333313        0.607598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33709984     iterations=    23 aa     -1.38319         1.34121        -1.45991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77134761     iterations=    26 aa     -2.15837       -0.210972       -0.671264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08822016     iterations=    13 aa    -0.379291       -0.151844         2.35401    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88172693     iterations=    15 aa     -1.63598         1.50209        0.165239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80678109     iterations=    13 aa    -0.206275        -2.35985        -1.07054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77134761     iterations=    10 aa     -2.13133       -0.321370       -0.611429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24447720     iterations=    14 aa     0.980529         2.45663        0.895177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72026224     iterations=    19 aa    -0.649261        -2.16693        -1.16484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24447720     iterations=     6 aa    -0.680134        0.404370        -1.25532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77134761     iterations=    19 aa      1.15662       -0.288887        -1.62779    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88172693     iterations=    12 aa    -0.685218         2.13935       -0.403652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17892582     iterations=     6 aa      1.78224        0.846050        -1.08610    
guidesymopt> BEST orientation guidesym value     -20.88172693     for aa    -0.6852181611         2.139353389       -0.4036518191     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5637739     RMS=    0.5742563922E-02
guidesymcheck> mean and sd:         0.4432594673        0.3904504010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.4121720399        2.4121720399       -3.8659732586
guidesymcheck> mean and sd:         0.4539391004        0.3815203627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9532819195        2.4381590654       -3.3185752646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12861 E=    -119.469768405145     steps=   80 RMS= 0.72880E-02 Markov E=    -120.563773860670     t=      789.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12862 E=    -119.654490665115     steps=   85 RMS= 0.67355E-02 Markov E=    -120.563773860670     t=      789.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12863 E=    -119.303932551917     steps=  131 RMS= 0.76412E-02 Markov E=    -120.563773860670     t=      789.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12864 E=    -120.554621085274     steps=   58 RMS= 0.68672E-02 Markov E=    -120.563773860670     t=      789.2
guidesymopt> initial guidesym value for identity orientation=    -20.28695161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32640420    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72442465     iterations=    12 aa     -1.48042        -1.58177        0.116427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16660274     iterations=     7 aa    -0.150391       -0.489624         2.15985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29205318     iterations=     9 aa    -0.351661E-01   -0.835993        0.653176E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94036055     iterations=    14 aa      1.03928        0.824619         2.76906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93494824     iterations=     5 aa    -0.319142         1.56753        0.877602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90070526     iterations=    11 aa     0.225012        -2.29812       -0.908347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55509915     iterations=    13 aa    -0.118806        0.648032         1.82123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40745110     iterations=    18 aa    -0.855935        -2.22603        -2.54941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45449246     iterations=     8 aa    -0.992548         1.04703         1.18995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72442465     iterations=     9 aa     0.382178        0.936228        0.854469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39137259     iterations=     8 aa    -0.570068         2.21071         1.56441    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94036055     iterations=    11 aa     -2.41142        0.300231E-01    0.865996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72442465     iterations=    11 aa     0.839128        -2.36085         1.23935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72442465     iterations=    22 aa     -2.11040         1.51735        -1.34566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90070526     iterations=    27 aa      2.22204       -0.177200        0.653402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99487948     iterations=     7 aa     -1.24691        -1.70008         2.17413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40745110     iterations=    16 aa     -1.19527        -1.50120         1.49433    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45449246     iterations=     9 aa    -0.226336        -1.79478       -0.245928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85713087     iterations=    18 aa      1.69466       -0.998806        0.428648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07865014     iterations=    12 aa     0.810893        0.414568E-01    0.180269    
guidesymopt> BEST orientation guidesym value     -20.94036055     for aa      1.039283839        0.8246194883         2.769064720     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5546211     RMS=    0.6867155947E-02
guidesymcheck> mean and sd:         0.5034294696        0.4645068115 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        2.1124539858        2.1124539858       -3.4916308336
      55        2.2024375404        2.2024375404       -3.4063954756
guidesymcheck> suggest replacing atom       55 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12865 E=     -119.8763524832 steps=   65 RMS= 0.49883E-02                               t=      789.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12866 E=     -120.2898016227 steps=  122 RMS= 0.70103E-02                               t=      789.4
guidesymcheck> mean and sd:         0.4718047711        0.3798481573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7506894890        3.2341479392       -3.4510603700
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12867 E=    -120.277337312256     steps=   78 RMS= 0.79300E-02 Markov E=    -120.554621085274     t=      789.4
guidesymopt> initial guidesym value for identity orientation=    -20.55875238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63518972    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90848447     iterations=    21 aa     0.833351         1.16032        -2.50644    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04519747     iterations=    17 aa     0.478862         2.35738       -0.926826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04045022     iterations=    19 aa    -0.155300         2.26112        0.974315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34755812     iterations=    20 aa     -1.35567         1.31804        0.469965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90848447     iterations=    20 aa      1.77066        -1.17086        0.221349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63249793     iterations=    12 aa     -1.66136         1.75696        0.916963    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04519747     iterations=    10 aa     0.344397       -0.867348       -0.583366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04045022     iterations=    12 aa    -0.751414       -0.724294       -0.502596E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60376223     iterations=     8 aa     0.347263        0.959527         1.01823    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04519747     iterations=    13 aa     -2.42959       -0.798777         1.17743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51631630     iterations=    16 aa     -1.53998         1.73568         1.15175    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04519747     iterations=    11 aa    -0.561464E-01     2.32322       -0.712310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60376223     iterations=     8 aa      1.06466       -0.574300        -2.10159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34434105     iterations=     8 aa      1.62452         1.31376        0.649736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34434105     iterations=    11 aa    -0.716168       -0.998485         1.39925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90848447     iterations=    16 aa    -0.330137         1.01254       -0.881269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34755812     iterations=    19 aa    -0.481628        -1.32337        -1.36978    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63518972     iterations=    13 aa     -2.02445         2.32293       -0.160686E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63249793     iterations=     8 aa     0.595696E-01     2.23770        0.119025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90848447     iterations=    14 aa     -1.11669       -0.950165         2.58886    
guidesymopt> BEST orientation guidesym value     -21.04519747     for aa     -2.429587525       -0.7987765774         1.177428260     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2773373     RMS=    0.7930009561E-02
guidesymcheck> mean and sd:         0.4544667395        0.3955410471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.4036917596        2.4036917596       -3.4770925125
guidesymcheck> mean and sd:         0.4428388738        0.3385168474 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12868 E=    -120.120400320407     steps=  106 RMS= 0.76121E-02 Markov E=    -120.277337312256     t=      789.5
guidesymopt> initial guidesym value for identity orientation=    -20.32434689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09220442    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09220442     iterations=    14 aa     -2.27400        0.450020        0.741542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57568262     iterations=     9 aa      2.24351        -2.33282        0.108055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09220442     iterations=    17 aa     0.933659       -0.301883         1.05692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88113567     iterations=     9 aa    -0.692136        0.464848        0.527799E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46425020     iterations=    15 aa      1.98800       -0.135233         1.18976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47322876     iterations=    14 aa     0.426133        -2.46027         1.39351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69355364     iterations=    11 aa     -1.02481         1.10018         2.94700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99614102     iterations=    11 aa     0.833374         1.13995        -2.54503    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09731709     iterations=     6 aa     0.221994        -1.17995         1.71922    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09731709     iterations=    12 aa     -1.19298        0.681862        -2.32733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57568262     iterations=    14 aa     0.115140         3.11496       -0.180938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88113567     iterations=    12 aa    -0.887886       -0.563873         2.20116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71757201     iterations=    10 aa     -2.42489       -0.502186        -1.64395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09220442     iterations=     8 aa     0.577768       -0.731020       -0.314281E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56324619     iterations=    12 aa     -1.70865        -2.12307        0.415217E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09731709     iterations=    21 aa     -1.48128         2.11079         1.44839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29512779     iterations=     8 aa     0.908253        -1.31334        0.850448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69355364     iterations=    23 aa      1.03452       -0.468859        -1.97407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99614102     iterations=    19 aa      2.08518       -0.651122        0.533990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69355364     iterations=    17 aa      1.03846       -0.257590        -1.64931    
guidesymopt> BEST orientation guidesym value     -21.09731709     for aa     0.2219944614        -1.179946906         1.719224602     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1204003     RMS=    0.7612115028E-02
guidesymcheck> mean and sd:         0.4557824631        0.3628374686 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4578935025        0.3528031910 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12869 E=    -119.759233033747     steps=  110 RMS= 0.79185E-02 Markov E=    -120.120400320407     t=      789.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12870 E=    -120.349721894403     steps=   83 RMS= 0.72239E-02 Markov E=    -120.120400320407     t=      789.6
guidesymopt> initial guidesym value for identity orientation=    -20.43804416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70089983    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18798786     iterations=     8 aa      1.13552        0.385816         2.22273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93606634     iterations=    18 aa      1.21592       -0.164908         1.30413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71041922     iterations=    21 aa     -1.88912        -1.17658       -0.756725E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93606634     iterations=     6 aa     0.661003         2.15425        -1.19691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57700705     iterations=    13 aa     -1.02602        0.885544         1.35925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36277017     iterations=    10 aa      1.01187        -2.11967        -1.95032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19528791     iterations=    13 aa      2.08280        0.472006         2.13959    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24255431     iterations=    19 aa     -1.20876        0.439113        -2.03977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71041922     iterations=    19 aa     -2.12219       -0.729092       -0.322097    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24255431     iterations=    16 aa     -1.18020        0.818650        -2.46542    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24255431     iterations=     8 aa      1.26626         1.67812        0.152344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71041922     iterations=    13 aa    -0.892538E-01    -2.41187        0.939043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39271153     iterations=    10 aa     -1.22645         2.47201       -0.915101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65313710     iterations=    20 aa     0.108422        0.184241E-01     1.28425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39271153     iterations=    20 aa     0.377327        0.702045         1.86319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18798786     iterations=    13 aa    -0.318129         2.24448       -0.585050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57700705     iterations=    12 aa     0.577980        -1.83227        0.320617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37956254     iterations=     9 aa    -0.355048        -1.56714        -1.25754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57700705     iterations=    12 aa     0.890977         1.01932        -1.35157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98994644     iterations=    12 aa     -1.01564        0.237388        0.998567    
guidesymopt> BEST orientation guidesym value     -21.24255431     for aa     -1.208756039        0.4391125597        -2.039767791     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3497219     RMS=    0.7223943537E-02
guidesymcheck> mean and sd:         0.4383514772        0.3399135747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4596744936        1.4596744936       -3.6793405587
guidesymcheck> mean and sd:         0.4288195031        0.3342840661 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.4459150724        1.6808483341       -3.3896295031
      35        1.4976579847        2.7033347389       -3.0936599583
guidesymcheck> suggest replacing atom       35 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12871 E=     -120.3511308812 steps=   42 RMS= 0.78923E-02                               t=      789.7
guidesymcheck> suggest replacing atom       28 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      12872 E=     -118.9859808183 steps=   55 RMS= 0.57821E-02                               t=      789.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12873 E=    -119.521529076427     steps=   98 RMS= 0.79124E-02 Markov E=    -120.349721894403     t=      789.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12874 E=    -120.604019813443     steps=   97 RMS= 0.56710E-02 Markov E=    -120.349721894403     t=      789.9
guidesymopt> initial guidesym value for identity orientation=    -20.33216201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17524109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92773530     iterations=    20 aa     0.788001       -0.523530        0.583695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29757889     iterations=     9 aa    -0.238040       -0.876389       -0.204904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39187167     iterations=    11 aa    -0.826437         1.67736        0.190438    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74594322     iterations=    13 aa     -1.10699       -0.497818         2.70720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50208523     iterations=    15 aa     0.722115E-01   -0.143593        0.563354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92773530     iterations=    12 aa      1.01398       -0.136424         1.41417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10567321     iterations=    11 aa     -1.92408       -0.293407        0.564933E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17616286     iterations=     6 aa     0.184200        0.540906         3.00435    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17524109     iterations=    21 aa    -0.127119        -1.11400         1.23245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50208523     iterations=     8 aa     0.204820       -0.316283E-01     2.46130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50208523     iterations=    17 aa      2.88838         1.13196       -0.242106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97931573     iterations=    17 aa     -1.02288        0.191731         1.08459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57917971     iterations=    13 aa     -2.39359         1.95563       -0.655002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68894849     iterations=    11 aa     -1.14426        -1.94328        0.424980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60952815     iterations=    10 aa     -1.67697        0.172715         2.34194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36553283     iterations=     9 aa     -1.20291        0.553345       -0.504246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92773530     iterations=     9 aa     -2.44039       -0.682048         1.17462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39514663     iterations=    13 aa     -1.55228       -0.716582         1.97797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30250412     iterations=    13 aa      1.18175       -0.965886        -1.77292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57917971     iterations=     9 aa    -0.228157        -2.76110        0.311804    
guidesymopt> BEST orientation guidesym value     -21.17524109     for aa    -0.1271194639        -1.114004343         1.232450215     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6040198     RMS=    0.5670983583E-02
guidesymcheck> mean and sd:         0.4431418323        0.4263577307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.7148039210        2.7148039210       -3.7063948456
guidesymcheck> mean and sd:         0.4216435345        0.3419403352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8305706449        2.1323137082       -3.4371229296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12875 E=    -119.845098122030     steps=   65 RMS= 0.72026E-02 Markov E=    -120.604019813443     t=      789.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12876 E=    -120.603007062321     steps=   79 RMS= 0.77072E-02 Markov E=    -120.604019813443     t=      790.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12877 E=    -120.959985067005     steps=   71 RMS= 0.71858E-02 Markov E=    -120.603007062321     t=      790.0
guidesymopt> initial guidesym value for identity orientation=    -20.24640762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30923556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24564850     iterations=     9 aa     0.155512         2.70136         1.22841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62379623     iterations=    17 aa      2.30235         1.15871        0.654354    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89288537     iterations=    11 aa     -2.12899        -1.91849         1.42132    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95468029     iterations=     9 aa      2.30704       -0.314120E-01    0.826910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89288537     iterations=    14 aa    -0.843525         2.07182       -0.309685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58929827     iterations=    11 aa     0.906859         2.95156         1.23538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41519544     iterations=     9 aa    -0.532709        0.462727         3.03231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13426347     iterations=     6 aa     -1.52645       -0.961115        0.325202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42502643     iterations=    10 aa     0.863927       -0.599672        -2.56408    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02636536     iterations=    10 aa    -0.538634         2.30383         1.10841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96486215     iterations=     8 aa      2.04088       -0.444733        -2.09462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89288537     iterations=     7 aa     -2.39651        0.507248E-01    0.918691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95468029     iterations=    17 aa     0.705135        -2.11479       -0.541382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41519544     iterations=    11 aa     -2.08136         2.32883       -0.719545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80097326     iterations=    11 aa     -1.62049         1.26534        0.119519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35200174     iterations=     7 aa    -0.128822       -0.165402        -1.85366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38714465     iterations=     9 aa      2.45347       -0.571360E-01     1.72733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41519544     iterations=     8 aa     0.475659        0.113589        -1.24789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62379623     iterations=     9 aa    -0.607897       -0.575096         2.05283    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02636536     iterations=    24 aa      2.13917        -1.51349        -1.43840    
guidesymopt> BEST orientation guidesym value     -21.02636536     for aa    -0.5386336848         2.303828590         1.108407576     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9599851     RMS=    0.7185826503E-02
guidesymcheck> mean and sd:         0.4345442914        0.3501658881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4912041099        1.4912041099       -3.7371029962
guidesymcheck> mean and sd:         0.4432534120        0.3437684451 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12878 E=    -120.959077030879     steps=   53 RMS= 0.64551E-02 Markov E=    -120.959985067005     t=      790.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12879 E=    -120.353550394159     steps=   92 RMS= 0.50024E-02 Markov E=    -120.959077030879     t=      790.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12880 E=    -120.959710331653     steps=   75 RMS= 0.74853E-02 Markov E=    -120.959077030879     t=      790.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12881 E=    -119.561663782964     steps=   98 RMS= 0.75849E-02 Markov E=    -120.959710331653     t=      790.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12882 E=    -120.960349118505     steps=   75 RMS= 0.57294E-02 Markov E=    -120.959710331653     t=      790.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12883 E=    -120.959915811840     steps=   60 RMS= 0.61109E-02 Markov E=    -120.960349118505     t=      790.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12884 E=    -120.240064860429     steps=  105 RMS= 0.51611E-02 Markov E=    -120.959915811840     t=      790.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12885 E=    -119.521046136653     steps=  155 RMS= 0.75225E-02 Markov E=    -120.959915811840     t=      790.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12886 E=    -120.106291341079     steps=  129 RMS= 0.73288E-02 Markov E=    -120.959915811840     t=      790.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12887 E=    -119.971561789967     steps=   80 RMS= 0.70748E-02 Markov E=    -120.959915811840     t=      790.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12888 E=    -119.994366114261     steps=  134 RMS= 0.54472E-02 Markov E=    -120.959915811840     t=      790.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12889 E=    -119.890589235847     steps=  173 RMS= 0.46599E-02 Markov E=    -120.959915811840     t=      790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12890 E=    -118.649849401744     steps=  115 RMS= 0.77500E-02 Markov E=    -120.959915811840     t=      790.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12891 E=    -119.967692968407     steps=   77 RMS= 0.60642E-02 Markov E=    -120.959915811840     t=      790.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12892 E=    -120.274607938600     steps=   69 RMS= 0.77652E-02 Markov E=    -120.959915811840     t=      790.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12893 E=    -120.493846629405     steps=  125 RMS= 0.57627E-02 Markov E=    -120.959915811840     t=      791.0
guidesymopt> initial guidesym value for identity orientation=    -20.54896876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60818645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47331726     iterations=    11 aa      1.29263         1.35903       -0.566036    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10605496     iterations=     7 aa    -0.194712         2.31697       -0.614244    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10605496     iterations=    13 aa     -2.46487       -0.800302         1.16343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66076679     iterations=    10 aa      2.59036       -0.102142       -0.210599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02778535     iterations=    11 aa      1.79436        -1.17725        0.297224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47620814     iterations=    15 aa      2.59902       -0.777200        -2.47624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02778535     iterations=     9 aa    -0.199692        -2.28180       -0.929593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23924596     iterations=    13 aa    -0.726153         2.56739        -1.02250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48645296     iterations=    17 aa     -2.29179       -0.192322         1.72975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08632753     iterations=    12 aa      1.10650         2.41529       -0.206151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47620814     iterations=    11 aa     -1.19917         1.19698         1.06583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24385429     iterations=    17 aa     -1.79263         1.63425        0.999257    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10605496     iterations=    17 aa     0.182761         2.36688       -0.770859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69673665     iterations=     9 aa     0.727737E-01    0.554747         1.01952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31395706     iterations=    12 aa      1.42355        -1.23048        -1.61348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90268322     iterations=    17 aa      1.94779       -0.185625        0.995522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66076679     iterations=     8 aa     0.745400        -2.92130       -0.873293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02778535     iterations=     8 aa    -0.836892        0.580079        0.415803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90268322     iterations=    11 aa      1.41731         1.29772        -2.50428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02778535     iterations=    17 aa    -0.674117        0.752271       -0.115125E-01
guidesymopt> BEST orientation guidesym value     -21.10605496     for aa     -2.464868609       -0.8003016588         1.163427152     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4938466     RMS=    0.5762686415E-02
guidesymcheck> mean and sd:         0.4583463879        0.3566248062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.4052695237        2.4052695237       -4.0891663319
guidesymcheck> mean and sd:         0.4626568894        0.3013113559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5498871082        1.8334648549       -3.5303482624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12894 E=    -119.999439616428     steps=   64 RMS= 0.61460E-02 Markov E=    -120.493846629405     t=      791.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12895 E=    -119.216122698695     steps=   91 RMS= 0.75886E-02 Markov E=    -120.493846629405     t=      791.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12896 E=    -119.796764339438     steps=  154 RMS= 0.71304E-02 Markov E=    -120.493846629405     t=      791.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12897 E=    -120.494355338680     steps=   67 RMS= 0.68376E-02 Markov E=    -120.493846629405     t=      791.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12898 E=    -120.481859652792     steps=   54 RMS= 0.71468E-02 Markov E=    -120.494355338680     t=      791.2
guidesymopt> initial guidesym value for identity orientation=    -20.57907615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64651252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44048564     iterations=    13 aa      1.34441        0.905952         1.41508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48972806     iterations=     5 aa     0.961054        -1.18813         1.69147    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12788483     iterations=    11 aa      1.08176        0.875148E-01     1.82667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87743370     iterations=     9 aa    -0.566466         1.15177         2.27033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98015470     iterations=    14 aa     0.668310        -2.02616       -0.529899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64651252     iterations=    16 aa      2.13725        -2.37109       -0.980654E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12788483     iterations=    11 aa      1.35943         2.17311        -1.19784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23317733     iterations=    14 aa     0.654470       -0.950727        -1.57017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55459965     iterations=    11 aa      2.40609        -1.12923       -0.440372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50864860     iterations=    13 aa      1.17080         1.58297        -1.26969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93493361     iterations=     9 aa     -1.04752       -0.231937         1.67586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98015470     iterations=    12 aa      2.25177        0.493940E-01    0.968348    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12788483     iterations=    11 aa     -1.13830       -0.843127        -2.84082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98015470     iterations=    25 aa    -0.534160        -2.26193        -1.13086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89054540     iterations=     9 aa     -1.08748        0.684036        -2.02674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87743370     iterations=    15 aa     0.788069        0.601151       -0.201050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57346553     iterations=     7 aa    -0.296399E-01    0.687686         2.03109    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12788483     iterations=    24 aa     0.421612       -0.828922       -0.343720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12788483     iterations=    10 aa      1.58379         2.08640        -1.26012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89054540     iterations=     8 aa      2.06727        0.488530       -0.414382    
guidesymopt> BEST orientation guidesym value     -21.12788483     for aa     -1.138302523       -0.8431273812        -2.840823278     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4818597     RMS=    0.7146764132E-02
guidesymcheck> mean and sd:         0.4555748494        0.3072578692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3936462877        1.3936462877       -3.5154558933
guidesymcheck> mean and sd:         0.4506692882        0.3733866409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.6027740296        3.3395208210       -4.0744560509
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12899 E=    -119.442998724434     steps=   84 RMS= 0.71035E-02 Markov E=    -120.481859652792     t=      791.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12900 E=    -120.662967055250     steps=   83 RMS= 0.66794E-02 Markov E=    -120.481859652792     t=      791.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26619723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98171541    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98171541     iterations=    22 aa    -0.277008        -1.06352        -1.59805    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81792880     iterations=    19 aa     0.589224         1.19970        -2.25200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28995740     iterations=     9 aa      2.50236       -0.339292       -0.775247E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28641118     iterations=    10 aa      1.15537       -0.845007       -0.467971    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98171541     iterations=    13 aa     0.360980         2.28099       -0.857574    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81792880     iterations=    23 aa      2.22116       -0.127896        0.812878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46824184     iterations=     8 aa     0.365478        -1.94403        -2.04809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33498299     iterations=     6 aa      1.26780         2.94121       -0.841103E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25383953     iterations=     6 aa     0.207337        -1.68033         1.97308    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98171541     iterations=    14 aa    -0.889089         1.98850       -0.230421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44068579     iterations=    12 aa     -2.71213       -0.342604       -0.563158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84439631     iterations=    13 aa     0.561713        -2.25729       -0.699467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81660286     iterations=    14 aa     -1.03973        0.625554        -2.05398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32535460     iterations=     7 aa     -1.01321        0.310940        -2.88820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63273566     iterations=    15 aa      1.15307       -0.356219        -1.91365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43111520     iterations=    10 aa    -0.331174         1.06250        0.160703E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63273566     iterations=    14 aa     0.660186        -2.32273         1.17634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22453513     iterations=    15 aa     0.837157         1.63235       -0.147187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32176819     iterations=    11 aa    -0.792570         2.07542        0.505842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12532239     iterations=    11 aa     -1.24137       -0.363637        0.720162    
guidesymopt> BEST orientation guidesym value     -20.98171541     for aa      1.173629457        0.2056849687         2.031173884     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6629671     RMS=    0.6679401352E-02
guidesymcheck> mean and sd:         0.4446871037        0.3306952517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4402425314        1.4402425314       -3.4943949603
guidesymcheck> mean and sd:         0.4413799455        0.3643251564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2157750780        2.9127924184       -3.9286731086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12901 E=    -119.620470450223     steps=  129 RMS= 0.65071E-02 Markov E=    -120.662967055250     t=      791.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12902 E=    -119.390134843947     steps=  104 RMS= 0.79081E-02 Markov E=    -120.662967055250     t=      791.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12903 E=    -120.513421605025     steps=   97 RMS= 0.65299E-02 Markov E=    -120.662967055250     t=      791.6
guidesymopt> initial guidesym value for identity orientation=    -20.15762275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89924373    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81027151     iterations=    15 aa    -0.318540       -0.990520         1.19210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33227869     iterations=    14 aa     -1.41753       -0.980131        0.952823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18754372     iterations=    10 aa    -0.413890        -1.22903        0.349105E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94399908     iterations=    10 aa      1.49085        0.372894       -0.693446    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89924373     iterations=     8 aa     -2.31070        0.234748        0.875624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60487787     iterations=    14 aa    -0.893461        0.424223         1.07427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25629642     iterations=     9 aa     0.772597       -0.726303         2.41590    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89924373     iterations=     8 aa     0.779178       -0.589548        0.467632    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89924373     iterations=     6 aa      1.15805        0.270161         2.04857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60487787     iterations=    23 aa      1.27080        0.702970        -2.86577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30971317     iterations=     9 aa    -0.198033        -1.39348       -0.752006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81027151     iterations=    33 aa      2.25155       -0.730014       -0.997781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65816573     iterations=     9 aa    -0.760382         1.15301       -0.285106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68591620     iterations=    13 aa     0.863304E-01   -0.745464        -1.27753    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68591620     iterations=    10 aa      2.51598         1.75684        -1.09945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81027151     iterations=     9 aa      1.89822         1.05294       -0.116936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33702458     iterations=    12 aa    -0.369777         1.13958         2.57918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81027151     iterations=    13 aa     0.965622         2.00863        0.579960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33227869     iterations=    12 aa     -1.58580       -0.477211        0.484721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65816573     iterations=     9 aa     -1.21117        0.688941        0.501621    
guidesymopt> BEST orientation guidesym value     -20.89924373     for aa     -2.310695498        0.2347480266        0.8756244982     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5134216     RMS=    0.6529856267E-02
guidesymcheck> mean and sd:         0.4476685040        0.3376162940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8591315769        1.8591315769       -3.5288887936
guidesymcheck> mean and sd:         0.4414839544        0.3024789727 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12904 E=    -120.051726092896     steps=   93 RMS= 0.78518E-02 Markov E=    -120.513421605025     t=      791.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12905 E=    -119.730201816208     steps=   76 RMS= 0.54136E-02 Markov E=    -120.513421605025     t=      791.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12906 E=    -118.708042541063     steps=   86 RMS= 0.73872E-02 Markov E=    -120.513421605025     t=      791.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12907 E=    -118.679607300866     steps=  144 RMS= 0.63161E-02 Markov E=    -120.513421605025     t=      791.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12908 E=    -119.111619441586     steps=   78 RMS= 0.63601E-02 Markov E=    -120.513421605025     t=      791.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12909 E=    -120.313669296108     steps=   93 RMS= 0.79103E-02 Markov E=    -120.513421605025     t=      792.0
guidesymopt> initial guidesym value for identity orientation=    -20.47932116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58401619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42921295     iterations=     7 aa      1.13426         2.56099        0.693015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46560169     iterations=    13 aa    -0.235525       -0.490210         1.05026    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99472636     iterations=    12 aa      1.49110        -1.51504       -0.862722E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20054083     iterations=     7 aa     -1.59069       -0.460944       -0.543257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72416258     iterations=    12 aa     -1.81283        0.931787         1.20894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85204987     iterations=    17 aa     0.869149        0.355061        -1.10626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37790671     iterations=    13 aa     -1.07261        -1.83379        0.874193    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05714026     iterations=     8 aa     -1.11760        0.192425        -1.62894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72416258     iterations=     9 aa     -1.82937        0.911734         1.22422    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05714026     iterations=    12 aa     0.121048        -1.14447         1.71558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72416258     iterations=    15 aa    -0.198274        -1.30588       -0.594746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37790671     iterations=     9 aa      1.14785        0.495470E-01   -0.525659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85204987     iterations=    12 aa     -2.04802        -1.06865       -0.527843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77683534     iterations=     7 aa      1.07220       -0.916959E-01     1.32611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58401619     iterations=    20 aa     0.363206         3.07326        0.127178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38915672     iterations=     9 aa    -0.978960         1.59600       -0.134536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30937185     iterations=    12 aa    -0.798929         1.55318         1.17520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48084905     iterations=    11 aa     0.133857         2.54693        -1.25996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40314702     iterations=    14 aa     0.261401E-01    -1.96582        -2.19797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61990593     iterations=     8 aa    -0.401510        -1.94214        0.248748    
guidesymopt> BEST orientation guidesym value     -21.05714026     for aa     -1.117604602        0.1924252110        -1.628941788     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3136693     RMS=    0.7910327728E-02
guidesymcheck> mean and sd:         0.4449989082        0.3296163576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7140861622        1.7140861622       -3.6382630660
guidesymcheck> mean and sd:         0.4629655136        0.3559662783 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6545784425        2.4624028540       -3.3731981741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12910 E=    -119.980495072809     steps=  125 RMS= 0.59139E-02 Markov E=    -120.313669296108     t=      792.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12911 E=    -119.046455353678     steps=   82 RMS= 0.67492E-02 Markov E=    -120.313669296108     t=      792.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12912 E=    -119.060578257466     steps=   80 RMS= 0.77122E-02 Markov E=    -120.313669296108     t=      792.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12913 E=    -119.500826925026     steps=   86 RMS= 0.60410E-02 Markov E=    -120.313669296108     t=      792.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12914 E=    -120.106710343119     steps=   73 RMS= 0.68657E-02 Markov E=    -120.313669296108     t=      792.3
guidesymopt> initial guidesym value for identity orientation=    -20.03443470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75250886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59700678     iterations=    11 aa     -1.54236         1.53591        0.101301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56652885     iterations=     8 aa     -1.06340       -0.488549         2.15517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05121921     iterations=     7 aa      1.48477         2.23392        0.614938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30257967     iterations=    12 aa     -1.92975       -0.114252         2.18861    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75250886     iterations=    16 aa    -0.716127         1.01423         2.49340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56652885     iterations=    11 aa     0.750379         1.07136        -2.57604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14928119     iterations=     8 aa     0.904141       -0.990515        -1.43653    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75250886     iterations=     9 aa     -2.39639        0.887212E-01   -0.879668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40213439     iterations=     8 aa     0.300680        -1.09041        -1.62544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59700678     iterations=    23 aa     -2.32926        0.113119        0.897897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29780195     iterations=     9 aa     -3.21216       -0.693322       -0.545890E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76224920     iterations=    13 aa    -0.892014         2.38007         1.19643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40213439     iterations=    13 aa     -1.70176        -1.84739         1.28754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56652885     iterations=     9 aa    -0.576972        0.735805       -0.284237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21088310     iterations=     9 aa     -1.42096        0.205534E-01     1.54392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59700678     iterations=     9 aa    -0.545574         2.15296       -0.507620    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76224920     iterations=     8 aa     -1.05344        0.582883        -2.25013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29716382     iterations=    10 aa      1.37535         1.55168        -1.18085    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76224920     iterations=    13 aa    -0.512691         2.40634         1.07779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56652885     iterations=    18 aa      1.21197        -1.86367       -0.267604    
guidesymopt> BEST orientation guidesym value     -20.76224920     for aa    -0.8920136611         2.380072706         1.196425884     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1067103     RMS=    0.6865713811E-02
guidesymcheck> mean and sd:         0.4483602827        0.3176156755 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4668417958        0.3701170519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.9429588513        2.5997174014       -3.6060838717
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12915 E=    -119.479759410684     steps=   99 RMS= 0.59219E-02 Markov E=    -120.106710343119     t=      792.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12916 E=    -120.107078272264     steps=   56 RMS= 0.71673E-02 Markov E=    -120.106710343119     t=      792.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12917 E=    -119.847374973719     steps=  234 RMS= 0.70489E-02 Markov E=    -120.107078272264     t=      792.5
guidesymopt> initial guidesym value for identity orientation=    -20.19768217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22585206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67958855     iterations=    18 aa     -1.61469        -1.37503       -0.388866E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50132612     iterations=    14 aa     -1.04236        0.725232E-01     1.56555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50132612     iterations=    13 aa    -0.556628        -2.32550       -0.928960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21208509     iterations=    12 aa      1.03222       -0.967269         1.22623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22585206     iterations=    11 aa     0.114203E-01    0.316735E-01    0.727152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02300920     iterations=    20 aa     -1.52856        0.940400       -0.635062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23429679     iterations=    10 aa    -0.645561        -1.41096        -2.41730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29208645     iterations=     6 aa     0.773487        -1.84775       -0.258408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02300920     iterations=    10 aa     0.963787        -1.16867        -1.26081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03664736     iterations=     9 aa      1.66828       -0.588056       -0.326700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83454689     iterations=     8 aa      1.38519        0.925554       -0.865763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18187372     iterations=    13 aa    -0.249150        -2.53437        0.708507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29208645     iterations=     8 aa     -1.42138       -0.519763         2.27014    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67958855     iterations=    14 aa     -2.28169        0.519315        -1.07498    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67958855     iterations=    18 aa     0.437609        -2.32700         1.12888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03664736     iterations=    24 aa    -0.914123         1.21945        -1.33611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03664736     iterations=    14 aa      1.53847         1.08263         1.03670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37129188     iterations=    10 aa     0.334873       -0.816581       -0.779044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02300920     iterations=    16 aa      1.18114        0.965901         1.31062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27637354     iterations=     8 aa      2.72681       -0.836393       -0.195675    
guidesymopt> BEST orientation guidesym value     -20.67958855     for aa     -2.281686845        0.5193151193        -1.074984631     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8473750     RMS=    0.7048858555E-02
guidesymcheck> mean and sd:         0.4452718853        0.2871760408 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4342507836        0.2846418518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12918 E=    -118.971729773663     steps=   76 RMS= 0.56939E-02 Markov E=    -119.847374973719     t=      792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12919 E=    -119.880579982547     steps=   60 RMS= 0.57254E-02 Markov E=    -119.847374973719     t=      792.6
guidesymopt> initial guidesym value for identity orientation=    -20.18104397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21558860    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83874221     iterations=     7 aa      1.83710       -0.459002         2.35161    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60228599     iterations=    11 aa     0.115807        -2.27035       -0.567080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29704575     iterations=    11 aa     -2.46331         2.00443        0.918066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13377039     iterations=    12 aa     -1.56132       -0.707035        -2.44298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21558860     iterations=     8 aa     0.399717E-01   -0.370916E-01    -2.73973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39836039     iterations=    12 aa    -0.768429         2.47365         1.03073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95012268     iterations=    11 aa     -1.17353         1.93427        0.893494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72961093     iterations=     9 aa     0.303184        0.356283        -2.37584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11948401     iterations=    22 aa     0.694661        -1.94501       -0.895134    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67606238     iterations=     8 aa    -0.617899         1.21526         2.19488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60228599     iterations=    12 aa     0.191964E-01    -2.28376       -0.611453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06452713     iterations=     8 aa      1.35188       -0.504912       -0.369388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91958533     iterations=    11 aa     0.629590        0.725598        -1.36492    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67606238     iterations=    23 aa     0.512601        -2.25943         1.14631    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67606238     iterations=    10 aa     -1.76751        -1.11538       -0.283537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32623135     iterations=     8 aa     0.744355        -1.02563         2.34184    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67606238     iterations=    12 aa     -2.15952       -0.294117       -0.786666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11112922     iterations=     9 aa     0.874553       -0.904009         1.07115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08284920     iterations=    10 aa     0.718781        -1.99014        -1.53244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39836039     iterations=     7 aa    -0.616284       -0.559512       -0.271277E-01
guidesymopt> BEST orientation guidesym value     -20.67606238     for aa     -1.767510174        -1.115378094       -0.2835372097     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8805800     RMS=    0.5725420470E-02
guidesymcheck> mean and sd:         0.4359322009        0.3095747910 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4390421968        0.2984667620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12920 E=    -119.967261959036     steps=  103 RMS= 0.70320E-02 Markov E=    -119.880579982547     t=      792.7
guidesymopt> initial guidesym value for identity orientation=    -20.32811805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34549211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05461346     iterations=    17 aa     -3.34716       -0.708181        0.184580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07619481     iterations=    10 aa      2.61393        -1.06066       -0.257533    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68818277     iterations=    12 aa     -2.14004         1.33483        -1.46782    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68818277     iterations=    23 aa     0.906934        0.591912       -0.388379    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68818277     iterations=     9 aa     0.826682        -2.23030         1.28389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15366635     iterations=     6 aa     0.887862         1.83157       -0.964862    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68818277     iterations=    16 aa    -0.695718         1.22171         2.26867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36248217     iterations=    11 aa     0.871840        0.427215         1.85601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81902371     iterations=     5 aa    -0.897729        0.519400         1.85666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24784061     iterations=    16 aa    -0.254505       -0.985402        0.875706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15869961     iterations=    10 aa    -0.994855         1.05814        -1.17250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75134005     iterations=    22 aa    -0.472056        -1.71287         1.40813    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68818277     iterations=    13 aa      1.15711        -1.09191        -2.66773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53323992     iterations=    14 aa      2.40688       -0.151130        0.966563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02368968     iterations=    11 aa     -1.58513       -0.452726        0.725399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88099315     iterations=    20 aa      1.03360       -0.680655         1.99215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15869961     iterations=    16 aa      1.24348        -1.46983        -1.05795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15366635     iterations=     9 aa     -1.21892       -0.935955        -2.01809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53323992     iterations=    11 aa    -0.348157        -2.30836       -0.779402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12970846     iterations=     8 aa     -2.53478       -0.327229E-01     1.07609    
guidesymopt> BEST orientation guidesym value     -20.68818277     for aa    -0.6957184636         1.221714962         2.268667267     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9672620     RMS=    0.7031957420E-02
guidesymcheck> mean and sd:         0.4360416550        0.3165642208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4507594227        0.3382328423 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12921 E=    -119.842157435183     steps=   82 RMS= 0.68064E-02 Markov E=    -119.967261959036     t=      792.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12922 E=    -119.912907225338     steps=  100 RMS= 0.60228E-02 Markov E=    -119.967261959036     t=      792.9
guidesymopt> initial guidesym value for identity orientation=    -20.20239608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21198546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32015505     iterations=    15 aa     -1.81904        -1.31686         1.39386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61947561     iterations=    14 aa    -0.902452        -1.69033        0.396073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45299539     iterations=    16 aa      1.56172         1.74004        0.689114E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91891254     iterations=     8 aa     -1.83779        0.716064       -0.986544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56950113     iterations=     9 aa    -0.374756        -2.33405       -0.828422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01801673     iterations=     9 aa     -1.46806        0.761982       -0.447879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05596969     iterations=     8 aa      1.80579        0.240882        0.297140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05596969     iterations=    16 aa     -1.06612        -1.02102         1.40302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56950113     iterations=    14 aa    -0.695343        0.611470        0.411250    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61785834     iterations=    18 aa     -1.23484        -1.65966        0.136873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45299539     iterations=    16 aa     0.141548         2.45287        0.707269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56950113     iterations=     9 aa      2.44660        0.118707         1.01399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21198546     iterations=    25 aa     -1.46218        -2.76048        0.281915E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07237794     iterations=     9 aa     -1.04359        0.499966        0.280173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45299539     iterations=     7 aa    -0.455895       -0.669298        0.383380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05596969     iterations=     8 aa      1.61833         1.00560        0.883606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18985987     iterations=    11 aa    -0.183195        -1.42518        -1.76693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01801673     iterations=    18 aa      1.10145        -1.14621       -0.984370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21198546     iterations=     9 aa     0.902798E-02    0.154359E-01    0.118110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94146012     iterations=     9 aa      1.58764         1.54112       -0.671004    
guidesymopt> BEST orientation guidesym value     -20.61947561     for aa    -0.9024522506        -1.690331639        0.3960732693     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9129072     RMS=    0.6022842374E-02
guidesymcheck> mean and sd:         0.5175649120        0.4352914894 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.0000863040        2.0000863040       -3.6323105150
guidesymcheck> mean and sd:         0.5064895953        0.4151715214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7659288371        2.5702362876       -3.1089856835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12923 E=    -119.914496620326     steps=   93 RMS= 0.63215E-02 Markov E=    -119.912907225338     t=      792.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12924 E=    -120.007466178020     steps=  181 RMS= 0.79363E-02 Markov E=    -119.914496620326     t=      793.0
guidesymopt> initial guidesym value for identity orientation=    -19.83011305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89494116    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87928618     iterations=    13 aa      2.31002       -0.445689        0.400363    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11999343     iterations=    10 aa      2.24593         1.08749         1.42953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.12621238     iterations=    20 aa    -0.115303        -1.03700         1.29253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05544071     iterations=    19 aa    -0.813057        0.537207        -2.06008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68453355     iterations=     8 aa    -0.640129        -1.09670        0.801693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68872529     iterations=    19 aa    -0.419718       -0.391793        -2.64284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62847203     iterations=    15 aa    -0.288778       -0.625209       -0.596894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86510070     iterations=     9 aa    -0.152502        0.332997         2.09014    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.20924572     iterations=    18 aa     -1.80052         1.35072        0.311157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11999343     iterations=    13 aa    -0.885424        0.619927        0.444329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05544071     iterations=    12 aa      2.32068        0.459286       -0.314288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87799854     iterations=    14 aa     -1.87999       -0.933594         1.13948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12621238     iterations=    10 aa      1.16642         1.85570        0.289502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76247964     iterations=    19 aa     0.284686       -0.600758        0.327369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67479227     iterations=     8 aa      1.19842        -1.45091         2.42756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50137684     iterations=    11 aa     0.875211       -0.870468        -1.65828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11999343     iterations=    21 aa      2.27792        0.221896         1.10775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08621536     iterations=    13 aa     -2.19818       -0.267412       -0.940505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87928618     iterations=    17 aa    -0.760108        -2.56851        -1.11675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87799854     iterations=    13 aa     -1.18229         1.58100       -0.680723    
guidesymopt> BEST orientation guidesym value     -20.20924572     for aa     -1.800517560         1.350722189        0.3111566996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0074662     RMS=    0.7936315984E-02
guidesymcheck> mean and sd:         0.5521856062        0.4112593492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8065758565        1.8065758565       -3.7460679780
guidesymcheck> mean and sd:         0.5549795536        0.4247880849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9907661802        3.2228228911       -3.5641499223
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12925 E=    -119.964775058437     steps=   61 RMS= 0.76652E-02 Markov E=    -120.007466178020     t=      793.1
guidesymopt> initial guidesym value for identity orientation=    -19.70648680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02401372    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02401372     iterations=     9 aa     0.689040         2.14445        0.598826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61597071     iterations=     9 aa      1.12211        0.189203        -2.51271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71885600     iterations=    12 aa      1.16156       -0.575868        -1.61616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98797255     iterations=     9 aa    -0.880382E-01   -0.852315         1.24357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96286992     iterations=    15 aa    -0.113036        -2.19826       -0.901425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.49268115     iterations=    12 aa     -1.17942        -1.97518       -0.806524    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.04934353     iterations=    17 aa     0.336624        -1.03536         2.48754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76316664     iterations=     9 aa      1.30120        0.377866         1.22191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84548006     iterations=    12 aa    -0.320063        -1.41241       -0.442655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90724414     iterations=    16 aa     0.654204        -1.79767        -1.48339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76316664     iterations=     9 aa     -1.29919         1.41737       -0.540856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.47833718     iterations=     9 aa     -1.99314        0.780455         2.05868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96286992     iterations=    21 aa     -1.09590        0.300811         1.07179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98797255     iterations=    12 aa    -0.426280         2.49582        0.857571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81935133     iterations=    11 aa     0.230573E-01   -0.432261         2.09908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96286992     iterations=    13 aa     0.687548         1.18419        -2.16540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98797255     iterations=     7 aa      2.30496        0.674997       -0.506935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90724414     iterations=    10 aa     0.831777         1.98019         1.91807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96286992     iterations=    18 aa     0.688712E-01     1.17564        -1.36637    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.14228632     iterations=    18 aa     -2.15278        -1.96701         1.41636    
guidesymopt> BEST orientation guidesym value     -20.14228632     for aa     -2.152778102        -1.967009333         1.416355198     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9647751     RMS=    0.7665166908E-02
guidesymcheck> mean and sd:         0.5526936495        0.4506133212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.5972982530        2.5972982530       -2.9603343294
guidesymcheck> mean and sd:         0.5419882998        0.4083282620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12926 E=    -119.608713960903     steps=   90 RMS= 0.65356E-02 Markov E=    -119.964775058437     t=      793.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12927 E=    -118.702856075500     steps=  166 RMS= 0.58650E-02 Markov E=    -119.964775058437     t=      793.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12928 E=    -119.394827388396     steps=  115 RMS= 0.78431E-02 Markov E=    -119.964775058437     t=      793.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12929 E=    -119.220997537256     steps=  107 RMS= 0.61767E-02 Markov E=    -119.964775058437     t=      793.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12930 E=    -119.439438817227     steps=   90 RMS= 0.62559E-02 Markov E=    -119.964775058437     t=      793.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12931 E=    -119.876373808556     steps=  110 RMS= 0.77745E-02 Markov E=    -119.964775058437     t=      793.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12932 E=    -119.559061985686     steps=  160 RMS= 0.61353E-02 Markov E=    -119.964775058437     t=      793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12933 E=    -119.355455165235     steps=   87 RMS= 0.61010E-02 Markov E=    -119.964775058437     t=      793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12934 E=    -119.077842271276     steps=   86 RMS= 0.75693E-02 Markov E=    -119.964775058437     t=      793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12935 E=    -119.227316035618     steps=  188 RMS= 0.61356E-02 Markov E=    -119.964775058437     t=      793.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12936 E=    -119.526924480751     steps=   57 RMS= 0.50714E-02 Markov E=    -119.964775058437     t=      793.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12937 E=    -120.017735102832     steps=  107 RMS= 0.71590E-02 Markov E=    -119.964775058437     t=      794.0
guidesymopt> initial guidesym value for identity orientation=    -19.84650792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26068673    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26068673     iterations=    29 aa    -0.743447        0.965195        -2.70649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92913036     iterations=    18 aa     -1.08332        0.621750        0.288754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96989061     iterations=     8 aa    -0.376620        0.713375       -0.278848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93466059     iterations=    10 aa    -0.396781        0.593054       -0.641332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17132244     iterations=    10 aa     -1.29308        0.849580        -2.33891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95639646     iterations=    16 aa      1.43976        0.843886        -2.89678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80208439     iterations=    13 aa    -0.282043        -1.74965         2.31520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97085666     iterations=     7 aa     -1.93109        -2.38538       -0.105363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97085666     iterations=     9 aa    -0.495834E-01    0.885760E-01    0.840837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74280216     iterations=     6 aa     -1.31318        -1.42688        -1.58385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18601748     iterations=    28 aa    -0.237993         1.19340         1.81713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97085666     iterations=     9 aa     0.887011E-01    0.741685E-01    -1.92611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24791128     iterations=     8 aa     -2.46400       -0.631116         1.17181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68450961     iterations=    12 aa     0.548175        0.443134E-01    0.733872    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80557167     iterations=     9 aa     0.191259       -0.431750        0.931637    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.26068673     iterations=    28 aa      2.16201        0.807940       -0.209135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17132244     iterations=    11 aa      1.21158        -1.20489         2.63631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80557167     iterations=    11 aa     0.416359       -0.330220         1.87736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24791128     iterations=    11 aa     0.952740       -0.267821         1.21096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01629905     iterations=    11 aa     0.520824        -1.24005        -2.82230    
guidesymopt> BEST orientation guidesym value     -20.26068673     for aa      2.162010953        0.8079396002       -0.2091352143     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0177351     RMS=    0.7159003899E-02
guidesymcheck> mean and sd:         0.5008340250        0.3473362699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5441458516        1.5441458516       -3.4484450389
guidesymcheck> mean and sd:         0.5230719259        0.3763521341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8539544886        2.4924622344       -3.4470232434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12938 E=    -119.224511774679     steps=   93 RMS= 0.66569E-02 Markov E=    -120.017735102832     t=      794.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12939 E=    -119.044087847284     steps=  104 RMS= 0.67536E-02 Markov E=    -120.017735102832     t=      794.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12940 E=    -120.142895054146     steps=   72 RMS= 0.78514E-02 Markov E=    -120.017735102832     t=      794.2
guidesymopt> initial guidesym value for identity orientation=    -19.75961961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89641734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.92936834     iterations=    12 aa     0.105819         2.53114       -0.282380    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.93217786     iterations=     8 aa      1.01013        -1.64874       -0.456882    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.12532503     iterations=    11 aa     -2.41241        0.927863        -1.00614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98427004     iterations=     9 aa     -2.24108         1.71823         1.05624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06172430     iterations=    14 aa      1.67709        0.796422E-01    0.413661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76057457     iterations=    15 aa     0.907423         1.38065         2.60374    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.29544794     iterations=    10 aa    -0.879461        0.790472        -2.46538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89641734     iterations=    11 aa    -0.929764E-01    0.669940E-01     1.37361    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.29544794     iterations=    19 aa      1.40166         1.80638        0.313255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15951452     iterations=    11 aa     0.114650       -0.874126        -1.33854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98427004     iterations=    18 aa    -0.676968       -0.366983        -1.14203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.38812373     iterations=     7 aa    -0.360767        0.628042         1.54166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08460385     iterations=    11 aa      1.83002         1.98716        -1.26643    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.29544794     iterations=    16 aa      1.90055         1.23618       -0.390076E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50790374     iterations=    10 aa     -1.72456        0.244119         2.20605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93217786     iterations=     9 aa     0.556252        -1.91403       -0.806134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06885271     iterations=     9 aa     -1.75731        -1.93064        -1.46493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82851931     iterations=    11 aa    -0.601787       -0.490599         2.38867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93217786     iterations=    11 aa      1.91882         1.30764         1.57908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15951452     iterations=    15 aa     0.913371        0.157123         1.68674    
guidesymopt> BEST orientation guidesym value     -20.29544794     for aa      1.401661835         1.806384169        0.3132550510     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1428951     RMS=    0.7851406950E-02
guidesymcheck> mean and sd:         0.4801271238        0.3476650088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6376501494        1.6376501494       -3.4252399811
guidesymcheck> mean and sd:         0.4928684875        0.3711159742 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12941 E=    -119.391498584918     steps=   79 RMS= 0.73468E-02 Markov E=    -120.142895054146     t=      794.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12942 E=    -120.095467171053     steps=   93 RMS= 0.71885E-02 Markov E=    -120.142895054146     t=      794.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12943 E=    -119.589096063353     steps=  124 RMS= 0.76502E-02 Markov E=    -120.142895054146     t=      794.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12944 E=    -119.815599660418     steps=   95 RMS= 0.56231E-02 Markov E=    -120.142895054146     t=      794.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12945 E=    -119.355323230108     steps=  153 RMS= 0.74828E-02 Markov E=    -120.142895054146     t=      794.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12946 E=    -119.763279807337     steps=   95 RMS= 0.72786E-02 Markov E=    -120.142895054146     t=      794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12947 E=    -119.326836406505     steps=   94 RMS= 0.69133E-02 Markov E=    -120.142895054146     t=      794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12948 E=    -120.143765893939     steps=   94 RMS= 0.54571E-02 Markov E=    -120.142895054146     t=      794.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12949 E=    -119.337654804625     steps=  107 RMS= 0.76758E-02 Markov E=    -120.143765893939     t=      794.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12950 E=    -118.871536007561     steps=  101 RMS= 0.77826E-02 Markov E=    -120.143765893939     t=      794.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12951 E=    -119.704712836131     steps=   86 RMS= 0.73568E-02 Markov E=    -120.143765893939     t=      794.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12952 E=    -120.265390022691     steps=   73 RMS= 0.74482E-02 Markov E=    -120.143765893939     t=      794.9
guidesymopt> initial guidesym value for identity orientation=    -19.75321332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09102991    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10267563     iterations=    12 aa    -0.660648        0.795298       -0.850903E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95176463     iterations=    12 aa     0.176741        -1.21508        0.469279E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16187549     iterations=    13 aa      1.70963         1.46140       -0.456107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02278943     iterations=    28 aa     -2.38696       -0.110258       -0.696457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95176463     iterations=     6 aa      1.15219         1.67899       -0.945045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99024127     iterations=     8 aa    -0.488445         1.40763         2.58076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10267563     iterations=    10 aa    -0.343622         1.00366       -0.744277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83574870     iterations=     9 aa      1.59084       -0.921856E-01    -2.50283    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34727809     iterations=     7 aa     0.223424       -0.836309        -1.22558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15901788     iterations=    12 aa    -0.204643        -1.63739         2.21817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84000570     iterations=     9 aa      1.03745         2.59680        0.242758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09464702     iterations=    10 aa    -0.294450        -2.21820        0.855414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83574870     iterations=     7 aa      1.03445        -1.84892        0.834569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09464702     iterations=    12 aa      1.12825       -0.707564        -2.23518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10267563     iterations=    18 aa     0.819924        -1.97178       -0.411436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92343816     iterations=    10 aa    -0.900907         1.25311        -1.13627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97459435     iterations=    13 aa     -1.57926        -1.57688       -0.157957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83574870     iterations=    14 aa     -2.41465       -0.283962        -1.48046    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10267563     iterations=    10 aa     0.997854        -1.87318       -0.298980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99024127     iterations=     8 aa     -2.00271       -0.636552       -0.143994    
guidesymopt> BEST orientation guidesym value     -20.34727809     for aa     0.2234241139       -0.8363090890        -1.225580517     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2653900     RMS=    0.7448182751E-02
guidesymcheck> mean and sd:         0.5065764979        0.4283118409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.0453048035        2.0453048035       -3.5748583959
guidesymcheck> mean and sd:         0.4619234373        0.3604856300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7539353305        2.0406667096       -3.9210379373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12953 E=    -119.265489484647     steps=  105 RMS= 0.66407E-02 Markov E=    -120.265390022691     t=      795.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12954 E=    -119.603167937892     steps=   80 RMS= 0.57713E-02 Markov E=    -120.265390022691     t=      795.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12955 E=    -119.963655148745     steps=  110 RMS= 0.56298E-02 Markov E=    -120.265390022691     t=      795.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12956 E=    -120.231549216897     steps=   85 RMS= 0.64222E-02 Markov E=    -120.265390022691     t=      795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12957 E=    -119.427413812525     steps=   77 RMS= 0.71313E-02 Markov E=    -120.265390022691     t=      795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12958 E=    -120.262870804831     steps=   81 RMS= 0.67373E-02 Markov E=    -120.265390022691     t=      795.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12959 E=    -120.192261405572     steps=   89 RMS= 0.57296E-02 Markov E=    -120.262870804831     t=      795.3
guidesymopt> initial guidesym value for identity orientation=    -20.44459040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54078068    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79771315     iterations=    15 aa      1.00518         1.93155        0.481725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18135679     iterations=     9 aa      1.84137        0.981392        -1.77287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44455817     iterations=     8 aa    -0.993258        -1.27256        -2.68406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44455817     iterations=     9 aa    -0.996643        -1.27200        -2.68681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56868738     iterations=    15 aa     -2.13621        -1.65250         1.16637    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79771315     iterations=    18 aa    -0.922094         2.35413         1.32402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38759515     iterations=     7 aa     -1.04307       -0.173204        -1.77741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54078068     iterations=    20 aa    -0.519141E-01    0.683055E-01   -0.193194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51716015     iterations=    11 aa     -1.10107       -0.786585         2.88011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54078068     iterations=    15 aa    -0.413421E-01    0.760365E-01   -0.496773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05540249     iterations=     8 aa     0.996682        -1.28533       -0.243328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51716015     iterations=    11 aa    -0.486216        -2.35804       -0.812249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51716015     iterations=     8 aa      1.08018        0.763174        -2.81530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52717783     iterations=    10 aa      1.49614         1.26042        0.834559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71033765     iterations=    21 aa     -1.15193        -1.80623        0.324534    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52717783     iterations=     9 aa     -1.27436       -0.260868E-01   -0.111872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71033765     iterations=    17 aa     0.378303        0.982734        0.865480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25034896     iterations=     9 aa      2.06576        0.394793        -2.10038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56868738     iterations=    13 aa     0.365637       -0.787646       -0.885216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54078068     iterations=    20 aa      1.70473         2.66125        0.131082    
guidesymopt> BEST orientation guidesym value     -20.79771315     for aa      1.005179662         1.931548131        0.4817251074     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1922614     RMS=    0.5729575622E-02
guidesymcheck> mean and sd:         0.4505131214        0.3428850830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.8074192340        1.8074192340       -2.7011079783
guidesymcheck> mean and sd:         0.4390686659        0.3211152571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4035990061        2.8139659048       -3.5862704094
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12960 E=    -119.377226443097     steps=   78 RMS= 0.58408E-02 Markov E=    -120.192261405572     t=      795.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12961 E=    -120.343768670513     steps=   81 RMS= 0.69207E-02 Markov E=    -120.192261405572     t=      795.4
guidesymopt> initial guidesym value for identity orientation=    -20.42862285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90361484    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38895205     iterations=    12 aa     -1.15287        0.777591        -1.10335    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90361484     iterations=    15 aa    -0.409059         2.38924         1.13506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36622853     iterations=    10 aa     0.487744        -1.53072        0.333329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64750818     iterations=     6 aa    -0.665084        -2.22686        -1.37117    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90361484     iterations=    19 aa      2.19574        0.333284       -0.600240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85317161     iterations=    18 aa    -0.578015        -2.12980        0.636582    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90361484     iterations=    10 aa     0.762251        -1.17857         2.60279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38895205     iterations=    12 aa      1.65126        0.899574        0.612734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69587937     iterations=    18 aa      1.03511       -0.160940        0.865544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85317161     iterations=    18 aa      1.38409        -2.20406         1.40386    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27364339     iterations=     8 aa     0.247821         2.55653         1.42757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72145066     iterations=    13 aa     0.878606        0.844267         2.73342    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90361484     iterations=    12 aa    -0.852019       -0.500021       -0.271796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59635464     iterations=    13 aa     0.574274        0.998868        -2.04449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54514745     iterations=     6 aa     0.841271E-01    0.695386E-01    -1.88271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39537847     iterations=     8 aa      1.53119        0.835899E-01    -2.28846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85317161     iterations=    14 aa     0.562546        0.842699        0.418506    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90361484     iterations=    13 aa    -0.413804       -0.932054        0.868222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30997436     iterations=    11 aa      1.20199         1.73712        -1.21664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64750818     iterations=    12 aa    -0.299221         1.17677        -1.08431    
guidesymopt> BEST orientation guidesym value     -20.90361484     for aa    -0.8520188100       -0.5000209665       -0.2717956557     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3437687     RMS=    0.6920668021E-02
guidesymcheck> mean and sd:         0.4313386283        0.2916746460 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4302176917        0.3093541937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.6651186506        1.8592138284       -2.7478677139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12962 E=    -119.668669608886     steps=  131 RMS= 0.48224E-02 Markov E=    -120.343768670513     t=      795.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12963 E=    -120.338412320573     steps=   93 RMS= 0.69744E-02 Markov E=    -120.343768670513     t=      795.6
guidesymopt> initial guidesym value for identity orientation=    -20.45015320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91929366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86932085     iterations=    10 aa    -0.701049E-01    -2.28110        0.873586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46337213     iterations=     6 aa     0.344221       -0.982154         1.42932    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91929366     iterations=    17 aa      2.29089       -0.620531        -1.05099    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91929366     iterations=    19 aa    -0.475143       -0.891426        0.695492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57829368     iterations=    18 aa    -0.287648E-01    0.870156E-01    0.566933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86932085     iterations=     9 aa    -0.174429        -2.25882        0.825397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41966775     iterations=    18 aa      2.07968        -1.14834         1.46965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71632187     iterations=    14 aa     0.929554E-01   -0.914510        -1.40791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63805963     iterations=    19 aa    -0.105982         1.21810        -1.37622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57829368     iterations=     8 aa      2.95846       -0.952560        0.132229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86932085     iterations=    15 aa     -2.09874         1.58580        -1.41833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57829368     iterations=     9 aa     0.706322E-01    0.723254E-01    -1.61710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55192724     iterations=     9 aa     0.119673E-01    -2.39718       -0.524293    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91929366     iterations=    11 aa      2.10937        -1.46628        -1.33576    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91929366     iterations=    22 aa      2.27679       -0.688991E-01   -0.819231    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91929366     iterations=     9 aa      2.09689        -1.49973        -1.34517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41966775     iterations=     6 aa    -0.208090         1.16027        0.635682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39321902     iterations=    12 aa    -0.650261        -1.37731         1.72942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86932085     iterations=     7 aa     -1.90705         1.99073        -1.50571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86932085     iterations=    14 aa    -0.477856         1.16516         2.14606    
guidesymopt> BEST orientation guidesym value     -20.91929366     for aa      1.995660016        0.8611757549       -0.3390729897     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3384123     RMS=    0.6974432505E-02
guidesymcheck> mean and sd:         0.4190001667        0.2881254164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5730020822        1.5730020822       -2.7269900952
guidesymcheck> mean and sd:         0.4327604414        0.2913076496 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12964 E=    -119.576199998939     steps=  108 RMS= 0.65165E-02 Markov E=    -120.338412320573     t=      795.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12965 E=    -119.809863762197     steps=   78 RMS= 0.74925E-02 Markov E=    -120.338412320573     t=      795.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12966 E=    -120.338078325746     steps=   58 RMS= 0.70069E-02 Markov E=    -120.338412320573     t=      795.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12967 E=    -119.118246115155     steps=   97 RMS= 0.72232E-02 Markov E=    -120.338078325746     t=      795.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12968 E=    -120.260829933991     steps=   67 RMS= 0.76826E-02 Markov E=    -120.338078325746     t=      795.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12969 E=    -120.338131796110     steps=   85 RMS= 0.72793E-02 Markov E=    -120.338078325746     t=      795.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12970 E=    -120.350855794555     steps=   60 RMS= 0.54711E-02 Markov E=    -120.338131796110     t=      796.0
guidesymopt> initial guidesym value for identity orientation=    -20.54829617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64390865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32872351     iterations=     7 aa      1.80459        0.812898        0.991742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32715548     iterations=    12 aa      1.87364         1.66764        0.908790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36380677     iterations=    12 aa    -0.323385       -0.229029       -0.227941    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16793803     iterations=     7 aa     -1.01290         2.51417       -0.888743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72675903     iterations=    15 aa     0.586137       -0.859935       -0.634330E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79426189     iterations=    16 aa     -1.12490       -0.386960         1.88673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41303717     iterations=     9 aa     0.506589        -1.58180        -1.90042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72675903     iterations=    10 aa      1.21935        0.875304E-01     1.80619    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79837950     iterations=    12 aa     0.874627         1.22913         2.76668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64390865     iterations=     8 aa     -1.89187        -2.43576       -0.672587E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79667521     iterations=    18 aa    -0.525954E-01    -1.03737        -1.76010    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93543481     iterations=    20 aa     -1.69824        -1.27266       -0.111265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79667521     iterations=    18 aa     0.688725       -0.574700       -0.507005E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79837950     iterations=    15 aa      1.01623        0.853104         2.35871    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26256912     iterations=     7 aa      1.15979       -0.935914         1.65635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79837950     iterations=    21 aa      1.06967        0.609033         2.05268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54031282     iterations=     9 aa     0.449751         2.23996         1.92858    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93543481     iterations=    14 aa     0.264622        -2.31788         1.06142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54031282     iterations=    14 aa      1.49352         1.09296         1.02847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88904678     iterations=    12 aa    -0.129245        -1.05935         1.20164    
guidesymopt> BEST orientation guidesym value     -20.93543481     for aa     0.2646223522        -2.317875734         1.061416081     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3508558     RMS=    0.5471126031E-02
guidesymcheck> mean and sd:         0.4604171379        0.3632806058 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4580589822        0.3665406319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7653832233        1.9064492039       -3.4426414504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12971 E=    -120.350853031871     steps=   72 RMS= 0.68845E-02 Markov E=    -120.350855794555     t=      796.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12972 E=    -119.924408192946     steps=  143 RMS= 0.63674E-02 Markov E=    -120.350853031871     t=      796.1
guidesymopt> initial guidesym value for identity orientation=    -20.11087021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38210355    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56606438     iterations=    11 aa     0.994426         1.82879        0.309376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29763888     iterations=     9 aa     0.614682        0.389694         2.44239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17504967     iterations=    11 aa     0.531864        -1.54861        -1.46928    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22572529     iterations=     7 aa    -0.692583       -0.890400         2.01941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22184557     iterations=     7 aa      2.20986        0.392792        -1.66126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13479652     iterations=    10 aa    -0.117458       -0.201626        -2.76179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22572529     iterations=    12 aa    -0.874376        0.313229       -0.277200    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63455730     iterations=    12 aa     -2.26881       -0.747238         1.01839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12457265     iterations=     7 aa    -0.818228        -2.12654       -0.623943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99393684     iterations=     7 aa      1.66775         1.21397        -1.80248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56606438     iterations=    17 aa     -1.25484        0.484630        -2.09564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38210355     iterations=     9 aa     -1.53861         2.71062        0.283486    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82764451     iterations=    10 aa    -0.386395         1.33307         2.07735    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51104525     iterations=    13 aa    -0.469817       -0.629271        0.782928E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42075999     iterations=     8 aa    -0.554601         2.02180        -1.85174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29763888     iterations=     6 aa     0.203609         2.74183       -0.633919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35461559     iterations=     8 aa     0.120307         1.42071        0.384166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36094591     iterations=     7 aa    -0.443209        -2.77650       -0.532249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46123807     iterations=    12 aa      1.65416         2.03572        -1.11944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20558978     iterations=    13 aa      2.27777        0.682951        -1.02446    
guidesymopt> BEST orientation guidesym value     -20.82764451     for aa    -0.3863948873         1.333073876         2.077353786     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9244082     RMS=    0.6367444102E-02
guidesymcheck> mean and sd:         0.5036282886        0.4595122410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.1644600786        2.1644600786       -3.5353074243
guidesymcheck> mean and sd:         0.4706033639        0.3894932876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7754446729        2.3267742910       -3.3585105073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12973 E=    -119.728285314916     steps=   63 RMS= 0.58405E-02 Markov E=    -119.924408192946     t=      796.2
guidesymopt> initial guidesym value for identity orientation=    -20.34284647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71380855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71380855     iterations=    15 aa      1.08603        0.703595         2.22835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32606124     iterations=    10 aa     -1.29871        0.212855       -0.518860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60503680     iterations=    16 aa     -1.05534       -0.374988       -0.930848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45828712     iterations=    11 aa     0.530209         1.44055       -0.803951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13711731     iterations=    13 aa      1.72317        -1.46858        -1.34455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37560267     iterations=     8 aa     -2.19440       -0.718092         2.11194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30283231     iterations=    10 aa     -1.37855       -0.803915E-01    0.895157    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89645808     iterations=     9 aa     0.256145        0.876715         1.10346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12393954     iterations=    10 aa     0.462790        0.264993         1.27048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46774061     iterations=    10 aa      2.73258       -0.937406         1.70114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59901171     iterations=    16 aa     0.134517E-01     1.12142        -1.62551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56592872     iterations=    16 aa     0.150063       -0.259346         2.27297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45828712     iterations=    10 aa     0.579174        -1.56537        0.314331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60503680     iterations=    18 aa     -1.25161        0.216739        -1.82889    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89645808     iterations=    18 aa     0.591275        0.632665        0.231058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30212558     iterations=    11 aa      1.86722        0.526112        0.954170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51699998     iterations=    25 aa     -2.54306        0.191879        0.817401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59277472     iterations=     8 aa      2.29501       -0.335423        0.585142    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89645808     iterations=    15 aa     0.202105        0.902874         1.22216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71380855     iterations=    21 aa     -1.58019         1.43725       -0.773707E-01
guidesymopt> BEST orientation guidesym value     -20.89645808     for aa     0.5912748409        0.6326649089        0.2310577925     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7282853     RMS=    0.5840517424E-02
guidesymcheck> mean and sd:         0.4514756154        0.3715784117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7178761501        1.7178761501       -3.5006307862
guidesymcheck> mean and sd:         0.4420160332        0.3421681255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5257004865        3.2435766366       -3.5006307862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12974 E=    -119.742226685667     steps=   69 RMS= 0.77551E-02 Markov E=    -119.728285314916     t=      796.3
guidesymopt> initial guidesym value for identity orientation=    -20.63292210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64273904    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90499705     iterations=    10 aa      1.10579         1.77339        0.188451    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05833343     iterations=    20 aa     -1.67937         1.28296        0.109941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90499705     iterations=    13 aa     -1.16788       -0.632123E-01    -1.44238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34375517     iterations=    11 aa      1.73851         1.69544         1.05834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79991019     iterations=     8 aa      1.07041        -2.03860       -0.324587    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05833343     iterations=    20 aa     0.787548       -0.664550        0.791765E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46310765     iterations=     9 aa     -1.01282        0.465385         1.22012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46310765     iterations=    10 aa      1.42976        -1.56653        0.329288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64731691     iterations=    18 aa     0.516200E-01   -0.767111E-01     1.74869    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05833343     iterations=    19 aa     -1.62774         1.34586        0.639488E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01186537     iterations=    21 aa     -1.90901       -0.819019       -0.316482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41426248     iterations=     7 aa     -1.20329        0.537986       -0.139511    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14014678     iterations=    16 aa     0.838416        0.322377       -0.609860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41426248     iterations=    10 aa     0.613920         1.80989        -2.47054    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14014678     iterations=    15 aa     -1.15807        -1.96955        0.365732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40898150     iterations=     7 aa    -0.242908E-01    0.534022       -0.489005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79991019     iterations=    10 aa     0.264255        0.997528        -1.95585    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14014678     iterations=     8 aa     0.535963        0.711413        0.431942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36312600     iterations=    17 aa     -2.60621       -0.557733        0.228918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05833343     iterations=    12 aa     -2.15521        -1.30134         1.36834    
guidesymopt> BEST orientation guidesym value     -21.14014678     for aa     -1.158066543        -1.969552052        0.3657324522     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7422267     RMS=    0.7755083175E-02
guidesymcheck> mean and sd:         0.4076551006        0.2950291094 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4365313143        0.3428446489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4835876564        2.4496650412       -3.5150455872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12975 E=    -119.943990288057     steps=   97 RMS= 0.77978E-02 Markov E=    -119.742226685667     t=      796.4
guidesymopt> initial guidesym value for identity orientation=    -20.41000257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46915918    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03471363     iterations=     9 aa     -2.35223        0.891805        -1.01931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28134747     iterations=    13 aa      1.71332        0.668951        0.574972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38213216     iterations=    12 aa     -1.26352       -0.511414        0.317505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63662561     iterations=    15 aa      2.60078       -0.378270       -0.968831    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96233563     iterations=    11 aa     0.949075       -0.473968        0.523844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38213216     iterations=    11 aa     0.129984E-01     2.19411        -2.66893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22730889     iterations=    12 aa    -0.741274        0.498559E-02    -1.14128    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03471363     iterations=    27 aa     -2.34875        0.911743        -1.02550    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03471363     iterations=    14 aa     0.935962       -0.717925        -2.45320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57622913     iterations=     9 aa    -0.649988       -0.911033        0.417311E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46915918     iterations=    13 aa     -1.40343         2.69328        0.150571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34030260     iterations=     9 aa      1.85522        -1.19121         1.69863    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03471363     iterations=    13 aa     0.618821        0.621214        0.192334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61087674     iterations=    14 aa     0.405620         1.40309       -0.745199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60854203     iterations=    17 aa    -0.431911        -2.45751       -0.954246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60854203     iterations=    10 aa     0.399793         1.01052        -2.18480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61087674     iterations=    11 aa     -1.81229        -1.04815        -1.68576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46782843     iterations=     8 aa    -0.569761       -0.812341        0.692242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28134747     iterations=    14 aa     0.916628        -1.87848        -1.46327    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61087674     iterations=    13 aa    -0.640579        -1.67084       -0.786487    
guidesymopt> BEST orientation guidesym value     -21.03471363     for aa     -2.352231232        0.8918047134        -1.019305619     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9439903     RMS=    0.7797833738E-02
guidesymcheck> mean and sd:         0.4407509616        0.3792781679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6289947962        1.6289947962       -3.3578941373
guidesymcheck> mean and sd:         0.4222310593        0.3477859342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6120815851        3.2410763814       -3.3578941373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12976 E=    -119.571294132267     steps=  105 RMS= 0.74953E-02 Markov E=    -119.943990288057     t=      796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12977 E=    -119.390954113884     steps=   85 RMS= 0.79806E-02 Markov E=    -119.943990288057     t=      796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12978 E=    -119.180153221472     steps=   96 RMS= 0.68136E-02 Markov E=    -119.943990288057     t=      796.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12979 E=    -119.988590505197     steps=   69 RMS= 0.66581E-02 Markov E=    -119.943990288057     t=      796.6
guidesymopt> initial guidesym value for identity orientation=    -20.76107125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96412873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67705856     iterations=    10 aa    -0.967973         1.11148        -2.90085    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04652073     iterations=    12 aa     0.946386        0.258239       -0.789957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94761143     iterations=    13 aa      1.26279        0.366409         1.88920    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04652073     iterations=    21 aa     -1.55907        -1.53810        0.943300E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04652073     iterations=    15 aa      1.23614        -2.32771         1.33153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96412873     iterations=     7 aa    -0.165074       -0.272176E-01    -2.51026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79838020     iterations=    11 aa    -0.573803         2.08714       -0.866546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94761143     iterations=    15 aa      1.06639         1.43506         2.89099    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04652073     iterations=     9 aa     0.268676        0.973635         1.11516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29255368     iterations=     9 aa    -0.210360         1.63739        0.785518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29255368     iterations=     8 aa      1.51757        -1.21711         1.90444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94761143     iterations=    12 aa     -1.07634         1.75201       -0.286256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77509732     iterations=     9 aa     -1.07103       -0.474397         2.30286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68265976     iterations=    22 aa    -0.338598         2.01991         1.11117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77509732     iterations=     7 aa      2.38384         1.07058         1.20681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49361830     iterations=    19 aa    -0.620295E-01   -0.461094        0.901506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94761143     iterations=    14 aa     0.141408        -1.16523        -1.17686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73646419     iterations=     9 aa      2.52467       -0.566775        -1.07737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44666902     iterations=    13 aa    -0.350149E-01   -0.581051         2.81272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79838020     iterations=     9 aa    -0.377928E-01     2.26856        -1.14056    
guidesymopt> BEST orientation guidesym value     -21.04652073     for aa      1.236135451        -2.327714143         1.331525775     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9885905     RMS=    0.6658115116E-02
guidesymcheck> mean and sd:         0.4293698165        0.3570297697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8999917951        1.8999917951       -3.4740576966
guidesymcheck> mean and sd:         0.4105691426        0.3242852730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4170714623        2.5900502556       -3.2982683471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12980 E=    -119.585754514893     steps=  124 RMS= 0.75781E-02 Markov E=    -119.988590505197     t=      796.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12981 E=    -119.072590737001     steps=  101 RMS= 0.72265E-02 Markov E=    -119.988590505197     t=      796.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12982 E=    -119.578417434023     steps=  154 RMS= 0.63894E-02 Markov E=    -119.988590505197     t=      796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12983 E=    -118.820294234586     steps=   89 RMS= 0.64932E-02 Markov E=    -119.988590505197     t=      796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12984 E=    -119.948135979294     steps=   81 RMS= 0.72689E-02 Markov E=    -119.988590505197     t=      797.0
guidesymopt> initial guidesym value for identity orientation=    -20.42841573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45500270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40224452     iterations=     8 aa    -0.851576       -0.355572E-01     2.05527    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45500270     iterations=    19 aa    -0.100977        0.117765        0.414743    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45500270     iterations=    16 aa     0.210640E-01    0.163301        -1.25597    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66655070     iterations=    12 aa      1.20428       -0.419280        -2.25051    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06147083     iterations=    11 aa    -0.238622         1.21822         1.98585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43673133     iterations=     8 aa      1.14531        -1.97783       -0.877501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41841479     iterations=    10 aa      1.62407        0.696416E-01     1.11893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70913692     iterations=    11 aa     -1.88104       -0.734098        -1.98304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64762629     iterations=     9 aa     -2.22598       -0.573288         1.64202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73018854     iterations=     8 aa     0.932192E-02    -1.63693        0.246504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73018854     iterations=    13 aa    -0.227567         1.51287        0.486976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73018854     iterations=    13 aa     -1.21944         1.20395         1.47747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41841479     iterations=     9 aa     0.879414        -1.25625       -0.469683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66886867     iterations=    15 aa     -1.41781        0.571454        -1.71670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50842117     iterations=     9 aa    -0.790298         1.02871         1.44200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47122358     iterations=     8 aa    -0.380304       -0.366828         1.41002    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11702026     iterations=    19 aa     -2.09245        0.359972        0.597423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43815472     iterations=     8 aa      1.25582       -0.234214        0.165010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66414226     iterations=    17 aa     0.692618        0.981226        -2.35966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74679912     iterations=    13 aa      1.08516        0.736128         2.81137    
guidesymopt> BEST orientation guidesym value     -21.11702026     for aa     -2.092446254        0.3599719967        0.5974225892     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9481360     RMS=    0.7268850969E-02
guidesymcheck> mean and sd:         0.4337215722        0.4156037134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.4982813195        2.4982813195       -3.2351815191
guidesymcheck> mean and sd:         0.4412584733        0.3943750505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6456042875        4.1438856070       -3.2351815191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12985 E=    -118.999351005700     steps=   90 RMS= 0.78263E-02 Markov E=    -119.948135979294     t=      797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12986 E=    -119.356938195501     steps=  141 RMS= 0.66237E-02 Markov E=    -119.948135979294     t=      797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12987 E=    -120.091652813042     steps=  141 RMS= 0.52907E-02 Markov E=    -119.948135979294     t=      797.2
guidesymopt> initial guidesym value for identity orientation=    -20.41208750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64049061    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65107332     iterations=     7 aa    -0.952498E-01    0.170017       -0.353572E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22720458     iterations=     8 aa     0.179521        -1.37677         2.63082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50546193     iterations=     8 aa     0.201193        -1.85176       -0.115642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63718561     iterations=     9 aa     -2.31042       -0.384598        0.548979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37506944     iterations=    16 aa      2.37539        0.827535       -0.602431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44347558     iterations=     9 aa      1.63953        0.630918         1.55192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40397672     iterations=     8 aa    -0.639630         2.06602        -1.48277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61862559     iterations=    15 aa      1.63581       -0.758543         1.53229    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75222279     iterations=    12 aa      2.01977        0.718305       -0.471086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65107332     iterations=     7 aa      1.54887        -2.50698        0.118011E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65107332     iterations=    13 aa    -0.398871         3.29528        0.123953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48380988     iterations=    16 aa     0.154574        -1.69815         1.92760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63718561     iterations=    14 aa     0.886785        0.561988E-01    0.809971    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65107332     iterations=    10 aa     -1.90080         2.74086       -0.305740E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65107332     iterations=     9 aa    -0.756214         3.24038        0.908780E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75222279     iterations=    26 aa      1.19823         1.74865        0.276624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42218157     iterations=    13 aa    -0.121919E-02    0.414614         1.18717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67259844     iterations=    10 aa    -0.766814        0.510938        0.148353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50546193     iterations=     9 aa      2.30354       -0.132738         1.66576    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01136641     iterations=    10 aa      1.19911        0.241610         1.59661    
guidesymopt> BEST orientation guidesym value     -21.01136641     for aa      1.199107071        0.2416096826         1.596606098     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0916528     RMS=    0.5290670785E-02
guidesymcheck> mean and sd:         0.4682533526        0.4281048723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9832866710        1.9832866710       -3.7110055834
guidesymcheck> mean and sd:         0.4322380715        0.3336360029 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12988 E=    -120.091222929485     steps=   78 RMS= 0.75171E-02 Markov E=    -120.091652813042     t=      797.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12989 E=    -119.328584970120     steps=  108 RMS= 0.68791E-02 Markov E=    -120.091222929485     t=      797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12990 E=    -120.091400150944     steps=   66 RMS= 0.75265E-02 Markov E=    -120.091222929485     t=      797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12991 E=    -119.643492810921     steps=  147 RMS= 0.68221E-02 Markov E=    -120.091400150944     t=      797.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12992 E=    -119.561544831211     steps=  117 RMS= 0.47973E-02 Markov E=    -120.091400150944     t=      797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12993 E=    -120.258974542316     steps=   73 RMS= 0.78800E-02 Markov E=    -120.091400150944     t=      797.6
guidesymopt> initial guidesym value for identity orientation=    -20.26641493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48652780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48652780     iterations=    17 aa    -0.112911        0.107914        0.906385    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67650213     iterations=    16 aa     -2.40648       -0.691281E-01    0.913270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48481429     iterations=    11 aa    -0.689840        -1.70039        -2.59873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59987273     iterations=    26 aa    -0.839759       -0.421700       -0.498368    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67650213     iterations=     6 aa     0.744179E-01   -0.970993        -1.18433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48652780     iterations=     8 aa    -0.267723E-01    0.149286       -0.352316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31937639     iterations=    10 aa     -2.04993        0.369161         1.64649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31937639     iterations=    11 aa      1.69573         1.18132        -1.61658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32845520     iterations=     8 aa     0.459220        0.628374E-01    -1.24347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31937639     iterations=    15 aa     -2.30108       -0.291761         1.96912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47320563     iterations=    12 aa     -2.09223       -0.296236        -1.95099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36270218     iterations=    10 aa    -0.378260       -0.448537         1.54819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49168850     iterations=    19 aa     0.606442        -1.36282         1.78224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49168850     iterations=     8 aa     -1.52016        0.505876        -2.08913    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76555093     iterations=    12 aa    -0.681822        0.729016       -0.145994E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61186898     iterations=    11 aa     0.237607        -1.05903        -1.85796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20136384     iterations=     7 aa    -0.460499        -1.95860        -1.73584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49168850     iterations=     8 aa     0.508925        -1.37065         1.68115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67650213     iterations=    10 aa    -0.793055       -0.981047        -2.53104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47320563     iterations=    14 aa      1.48598        0.884315        -1.52636    
guidesymopt> BEST orientation guidesym value     -20.76555093     for aa    -0.6818220579        0.7290161166       -0.1459937226E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2589745     RMS=    0.7879988685E-02
guidesymcheck> mean and sd:         0.4620008310        0.2830173053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4560556302        0.2910814644 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12994 E=    -120.259257861260     steps=  102 RMS= 0.79519E-02 Markov E=    -120.258974542316     t=      797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12995 E=    -120.435743878556     steps=   71 RMS= 0.67214E-02 Markov E=    -120.259257861260     t=      797.7
guidesymopt> initial guidesym value for identity orientation=    -20.27888574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94750469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68373360     iterations=    16 aa    -0.930132       -0.309901       -0.694457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40644316     iterations=    16 aa     -2.67535        0.830900E-01   -0.377641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45977750     iterations=     8 aa     -1.42747       -0.207915       -0.708559    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94750469     iterations=    10 aa      2.03010         1.85844         1.46750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45977750     iterations=    14 aa      1.73589        -1.10332        -1.58183    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94750469     iterations=     9 aa      1.95252       -0.986464        0.386643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69905067     iterations=    16 aa     -1.42747         1.72500        0.414920E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69905067     iterations=    22 aa      1.90296         1.94378        -1.30539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68373360     iterations=    18 aa    -0.150299        -1.03169         1.33359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40896813     iterations=    13 aa     -1.14195        -1.31864        -1.01038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44651781     iterations=     8 aa     0.912976        0.273988       -0.701520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25564547     iterations=     7 aa    -0.429659        -2.24631        0.242870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26467233     iterations=    15 aa      2.10656        0.413281       -0.196339E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94750469     iterations=    12 aa    -0.663143        0.721562       -0.403531E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59821838     iterations=    17 aa     -1.92313        0.695892        0.355169    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94750469     iterations=    16 aa     0.804094        -2.04383       -0.445751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69905067     iterations=    11 aa     0.743204         2.33480       -0.974001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69905067     iterations=    14 aa      3.11327        0.738960        -1.41651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25564547     iterations=    11 aa    -0.198058        0.902882         1.18822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16978510     iterations=     7 aa    -0.862562        -1.01678         1.41947    
guidesymopt> BEST orientation guidesym value     -20.94750469     for aa      1.952515154       -0.9864643122        0.3866427628     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4357439     RMS=    0.6721439261E-02
guidesymcheck> mean and sd:         0.4431107019        0.2854316789 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4485271161        0.2938047274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12996 E=    -118.525798469247     steps=  125 RMS= 0.73243E-02 Markov E=    -120.435743878556     t=      797.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12997 E=    -119.886351348790     steps=   60 RMS= 0.51148E-02 Markov E=    -120.435743878556     t=      797.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12998 E=    -119.253175953767     steps=  110 RMS= 0.72840E-02 Markov E=    -120.435743878556     t=      798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      12999 E=    -120.436976381357     steps=   59 RMS= 0.74234E-02 Markov E=    -120.435743878556     t=      798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13000 E=    -119.278568975234     steps=   78 RMS= 0.59794E-02 Markov E=    -120.436976381357     t=      798.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13001 E=    -120.258346580878     steps=   58 RMS= 0.70065E-02 Markov E=    -120.436976381357     t=      798.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13002 E=    -120.130636905813     steps=   68 RMS= 0.71003E-02 Markov E=    -120.436976381357     t=      798.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13003 E=    -120.056641771172     steps=   62 RMS= 0.72453E-02 Markov E=    -120.436976381357     t=      798.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13004 E=    -120.435267025639     steps=   54 RMS= 0.68959E-02 Markov E=    -120.436976381357     t=      798.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13005 E=    -119.432096537797     steps=  115 RMS= 0.48879E-02 Markov E=    -120.435267025639     t=      798.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13006 E=    -120.390929565573     steps=   88 RMS= 0.69799E-02 Markov E=    -120.435267025639     t=      798.3
guidesymopt> initial guidesym value for identity orientation=    -20.31653701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57114058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64675824     iterations=    21 aa    -0.327540         2.13395       -0.979532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24455858     iterations=     9 aa    -0.959129        0.562431        -1.29099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52041930     iterations=    11 aa     0.524971E-01     1.94723         1.35042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42003197     iterations=    10 aa     -2.17645       -0.380619       -0.479465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52758477     iterations=    10 aa     0.960677         1.15130         1.72233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46938015     iterations=    11 aa     -1.02817        -2.87401       -0.132696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41689029     iterations=    23 aa     0.859301        0.482300         1.57468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52041930     iterations=    17 aa     -1.01206       -0.992136        0.303416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20117272     iterations=    11 aa     -1.61823       -0.213604         1.13613    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82953918     iterations=    14 aa      2.28644         1.18659         1.31892    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82953918     iterations=     8 aa     -1.04809        0.126184         1.29010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30769174     iterations=    11 aa    -0.299915         1.12152       -0.106961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57114058     iterations=    16 aa      1.13109        0.559226         2.53569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46938015     iterations=    10 aa     0.481540E-01    0.127970        -1.60688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88408171     iterations=     9 aa    -0.247582E-01    -2.22670       -0.163163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57114058     iterations=    17 aa     0.984335       -0.176708         1.40776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46938015     iterations=    15 aa    -0.173087       -0.790162E-01     3.10306    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82953918     iterations=    11 aa      1.06915         1.00301        -2.76206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20117272     iterations=    11 aa      1.72667        0.538571         1.33521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42003197     iterations=     8 aa     0.703228        0.678574        0.315464    
guidesymopt> BEST orientation guidesym value     -20.82953918     for aa      1.069146088         1.003007888        -2.762055901     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3909296     RMS=    0.6979926046E-02
guidesymcheck> mean and sd:         0.4331520343        0.2889894687 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3223619318        1.3223619318       -3.4850249167
guidesymcheck> mean and sd:         0.4366792445        0.3023188146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3776311623        2.6999930941       -3.4850249167
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13007 E=    -120.385996998983     steps=   73 RMS= 0.73362E-02 Markov E=    -120.390929565573     t=      798.4
guidesymopt> initial guidesym value for identity orientation=    -20.33975911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60083195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14031341     iterations=    10 aa     0.730308       -0.568503         1.85682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41876433     iterations=     8 aa     -2.20716       -0.268603       -0.548272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51251345     iterations=     7 aa     -1.50433        0.383062        -1.36466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51251345     iterations=    10 aa     0.370199E-01    -1.62517         1.62627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58274322     iterations=    13 aa     0.758803        -1.18816         2.59879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41876433     iterations=    15 aa     0.355425        0.967682         1.12123    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65146779     iterations=    23 aa      1.17899       -0.788410E-01    0.994233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52982060     iterations=    19 aa      3.08158        0.101691        0.182996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41876433     iterations=     8 aa     -2.17591         1.11735        -1.14021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51251345     iterations=     7 aa     -1.37289         1.14306        -2.02756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26785989     iterations=    11 aa     -2.01855       -0.481571         2.21305    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65146779     iterations=    11 aa    -0.151054        -1.33218        -1.84942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44857818     iterations=     7 aa    -0.300232         1.36190        0.321416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26785989     iterations=     8 aa     -1.59448        -1.22074        -1.76699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58274322     iterations=     7 aa      2.24338       -0.893302        -1.13157    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51251345     iterations=    14 aa    -0.210523         2.01726         1.51663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43228613     iterations=     8 aa    -0.239193         2.55741        -1.10398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58274322     iterations=    15 aa     -1.03466       -0.110737        -1.03580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52982060     iterations=     9 aa      3.07410       -0.103409        0.176723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23407576     iterations=     8 aa    -0.851128E-01   -0.749951         2.78111    
guidesymopt> BEST orientation guidesym value     -20.65146779     for aa    -0.1510535170        -1.332181387        -1.849418631     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3859970     RMS=    0.7336219178E-02
guidesymcheck> mean and sd:         0.4870681191        0.3881519103 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.7505327074        1.7505327074       -3.4751360066
      17        1.9168651341        1.9168651341       -3.2102400268
guidesymcheck> suggest replacing atom       17 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13008 E=     -119.9176006690 steps=  117 RMS= 0.64508E-02                               t=      798.5
guidesymcheck> suggest replacing atom       46 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13009 E=     -119.4724968589 steps=  163 RMS= 0.73985E-02                               t=      798.6
guidesymcheck> mean and sd:         0.4877943615        0.3587002806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5944942613        1.8157112790       -3.2317504147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13010 E=    -119.250421843288     steps=  126 RMS= 0.66229E-02 Markov E=    -120.385996998983     t=      798.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13011 E=    -119.043046050138     steps=   87 RMS= 0.59708E-02 Markov E=    -120.385996998983     t=      798.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13012 E=    -119.940803023217     steps=   72 RMS= 0.60145E-02 Markov E=    -120.385996998983     t=      798.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13013 E=    -119.255716950165     steps=   74 RMS= 0.60974E-02 Markov E=    -120.385996998983     t=      798.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13014 E=    -120.392144673623     steps=   49 RMS= 0.54766E-02 Markov E=    -120.385996998983     t=      798.8
guidesymopt> initial guidesym value for identity orientation=    -20.34838493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65020360    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65020360     iterations=    14 aa     0.402703       -0.845080       -0.338760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42044517     iterations=     8 aa     0.927233       -0.996909        -2.60875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62260324     iterations=    15 aa    -0.987155       -0.225711       -0.929631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42044517     iterations=    11 aa     -2.24407       -0.200912       -0.608547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05088827     iterations=     9 aa     -1.00221        0.949250         1.75172    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82804052     iterations=    10 aa     0.428836        -2.19203       -0.622774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18562140     iterations=    10 aa     0.282632       -0.570232        0.602239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33692121     iterations=     7 aa     -2.68924        0.556448       -0.515347    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82804052     iterations=     7 aa     -1.12374       -0.159746         1.75669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53874625     iterations=     9 aa     -1.95904        -2.37683       -0.177293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18937621     iterations=     7 aa      2.18856         1.14276       -0.206272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65020360     iterations=     8 aa     0.711080       -0.613401        0.428770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42044517     iterations=    10 aa     -2.24078        0.967735        -1.09471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53874625     iterations=     9 aa     -3.18946        0.137383E-01   -0.185907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42044517     iterations=     8 aa      1.05031       -0.396608        -1.81947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24699122     iterations=     9 aa    -0.974318         1.18873       -0.464352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68675605     iterations=    22 aa     -2.13866       -0.576260         1.07459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68675605     iterations=    11 aa      1.03791         1.20923         2.54361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05088827     iterations=    15 aa     0.113211         1.17512        0.183990    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82804052     iterations=     9 aa    -0.193023         1.00790        -1.01795    
guidesymopt> BEST orientation guidesym value     -20.82804052     for aa     -1.123737840       -0.1597459531         1.756690916     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3921447     RMS=    0.5476580485E-02
guidesymcheck> mean and sd:         0.4331997263        0.2908305867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3515829724        1.3515829724       -3.4705819008
guidesymcheck> mean and sd:         0.4321530277        0.2958370776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3217399510        2.6733229234       -3.4705819008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13015 E=    -119.827178473481     steps=  108 RMS= 0.77451E-02 Markov E=    -120.392144673623     t=      798.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13016 E=    -119.465363747866     steps=  139 RMS= 0.71524E-02 Markov E=    -120.392144673623     t=      799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13017 E=    -119.494282772974     steps=  101 RMS= 0.44401E-02 Markov E=    -120.392144673623     t=      799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13018 E=    -118.150371130655     steps=   65 RMS= 0.68990E-02 Markov E=    -120.392144673623     t=      799.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13019 E=    -119.153338387482     steps=   74 RMS= 0.79558E-02 Markov E=    -120.392144673623     t=      799.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13020 E=    -120.389382564475     steps=   67 RMS= 0.72410E-02 Markov E=    -120.392144673623     t=      799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13021 E=    -119.291770865448     steps=   87 RMS= 0.63777E-02 Markov E=    -120.389382564475     t=      799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13022 E=    -120.390638500505     steps=   70 RMS= 0.72719E-02 Markov E=    -120.389382564475     t=      799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13023 E=    -119.225664899191     steps=  120 RMS= 0.57100E-02 Markov E=    -120.390638500505     t=      799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13024 E=    -120.435645210950     steps=   60 RMS= 0.78423E-02 Markov E=    -120.390638500505     t=      799.4
guidesymopt> initial guidesym value for identity orientation=    -20.29579821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48648175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96220902     iterations=     9 aa      1.50317        -1.55491        0.157452E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35832020     iterations=     8 aa      2.01613        -1.85752       -0.507248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75926933     iterations=     7 aa    -0.557057       -0.786539        0.450253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57587487     iterations=     9 aa     0.527936E-01    0.142900        -1.95034    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96220902     iterations=    16 aa     0.858014        -2.01585       -0.402827    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96220902     iterations=     8 aa    -0.165372         1.02149        -1.08769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21371832     iterations=    10 aa    -0.910080        -1.44404        0.338912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71536479     iterations=    14 aa    -0.553503       -0.995184        -2.10346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13989792     iterations=    18 aa      1.18582        0.684256        0.152290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33714922     iterations=    11 aa     0.786366        0.546525       -0.664758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18727548     iterations=     9 aa     0.436692         2.23993         1.96692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39886523     iterations=     9 aa      1.28088        0.377948        0.745027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48648175     iterations=    14 aa     0.325133        -2.43931         1.05062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59283140     iterations=    12 aa    -0.154814        -1.32240        -1.88089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41488366     iterations=    18 aa     0.129907E-01    -1.64551        0.801161E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59283140     iterations=    22 aa      1.17943        0.691977         2.00467    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75926933     iterations=    16 aa     0.562328         2.20096        0.673462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75926933     iterations=    10 aa     0.165129         2.32443        0.855907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48648175     iterations=    18 aa     -2.34337        0.266640       -0.835063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57587487     iterations=    11 aa    -0.846550E-01    0.979313E-01    0.179700    
guidesymopt> BEST orientation guidesym value     -20.96220902     for aa     0.8580140666        -2.015852182       -0.4028266086     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4356452     RMS=    0.7842253972E-02
guidesymcheck> mean and sd:         0.4446198984        0.2817360536 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4534121691        0.2995676512 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13025 E=    -120.181396657308     steps=   95 RMS= 0.70796E-02 Markov E=    -120.435645210950     t=      799.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13026 E=    -119.722826401325     steps=  115 RMS= 0.66055E-02 Markov E=    -120.435645210950     t=      799.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13027 E=    -120.185588248674     steps=  102 RMS= 0.74988E-02 Markov E=    -120.435645210950     t=      799.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13028 E=    -119.823164265343     steps=  158 RMS= 0.74507E-02 Markov E=    -120.435645210950     t=      799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13029 E=    -118.830248048499     steps=  127 RMS= 0.76857E-02 Markov E=    -120.435645210950     t=      799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13030 E=    -119.974506407161     steps=  202 RMS= 0.69357E-02 Markov E=    -120.435645210950     t=      799.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13031 E=    -119.794990854373     steps=   88 RMS= 0.50763E-02 Markov E=    -120.435645210950     t=      799.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13032 E=    -119.766525529849     steps=   69 RMS= 0.75777E-02 Markov E=    -120.435645210950     t=      799.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13033 E=    -119.957933498564     steps=   84 RMS= 0.73670E-02 Markov E=    -120.435645210950     t=      800.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13034 E=    -119.750078511147     steps=  138 RMS= 0.76936E-02 Markov E=    -120.435645210950     t=      800.0
guidesymopt> initial guidesym value for identity orientation=    -19.54572695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02059838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67074670     iterations=    21 aa      2.38802       -0.211629        0.699171E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.06393745     iterations=    14 aa     0.204634        -1.33973         2.34516    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38372529     iterations=    15 aa      1.77563       -0.981276        0.180474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02059838     iterations=    12 aa     -1.38872         2.16213         1.17865    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64351608     iterations=    12 aa      2.42434        -2.07099       -0.562928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06855073     iterations=    13 aa     0.577016         2.39484       -0.894616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86729806     iterations=    11 aa      1.97107         1.38540       -0.156282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.54685603     iterations=     9 aa    -0.920710       -0.828621        -1.66863    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38372529     iterations=    19 aa    -0.810173        0.772974       -0.204220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71745478     iterations=    24 aa     -1.33278        -2.72908       -0.511662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67074670     iterations=    10 aa    -0.749286       -0.162136E-01    0.352045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57314898     iterations=     9 aa     0.487439       -0.389396       -0.796977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02059838     iterations=     9 aa    -0.943416       -0.260801        -1.23022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06855073     iterations=    11 aa     -2.37283        -1.39269         1.25501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94891706     iterations=    15 aa      2.24487       -0.110712        -1.00058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81946248     iterations=    26 aa    -0.615933        -1.12869        -1.61182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74170786     iterations=    10 aa    -0.824790        -1.38619        -1.06238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06855073     iterations=    14 aa     0.103658       -0.901324        -1.04119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68829210     iterations=     6 aa     0.750268         1.61841       -0.474015    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.38372529     iterations=    17 aa     0.454495         1.35457        -2.16635    
guidesymopt> BEST orientation guidesym value     -20.38372529     for aa    -0.8101729960        0.7729740422       -0.2042199427     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7500785     RMS=    0.7693634704E-02
guidesymcheck> mean and sd:         0.5201569892        0.4971234275 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        2.2095014305        2.2095014305       -3.5998823783
      36        2.4623481973        2.4623481973       -3.2040093956
guidesymcheck> suggest replacing atom       36 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13035 E=     -119.2410112020 steps=  121 RMS= 0.56044E-02                               t=      800.1
guidesymcheck> suggest replacing atom       12 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13036 E=     -120.0864296879 steps=  105 RMS= 0.73765E-02                               t=      800.2
guidesymcheck> mean and sd:         0.5209464064        0.4302311486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.9347840652        3.7247988779       -3.5597322721
guidesymcheck> new minimum improves the energy from     -119.7500785     to     -120.0864297    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13037 E=    -119.970897481666     steps=  101 RMS= 0.67370E-02 Markov E=    -120.086429687881     t=      800.3
guidesymopt> initial guidesym value for identity orientation=    -20.05155789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17293815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88294927     iterations=     9 aa      1.96142       -0.434716        -1.11271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06215525     iterations=    24 aa     0.401278         1.80105         2.01794    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35287614     iterations=    12 aa     0.314534         2.33597        0.756013    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64322495     iterations=    12 aa    -0.617028        0.994552       -0.674757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91636515     iterations=    17 aa     -1.64411        -1.06715        0.622570E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88294927     iterations=     8 aa    -0.984550       -0.843012        0.177141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17293815     iterations=    17 aa      1.26515         2.76909        0.936060E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91636515     iterations=    12 aa     0.810343        0.882525        0.527042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41363912     iterations=    16 aa      1.49792        -1.66107        0.117239E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40571618     iterations=    13 aa    -0.180333        0.980771         1.89319    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64322495     iterations=    28 aa      1.59880        -1.19605       -0.956804E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64322495     iterations=    18 aa     -1.24736       -0.224887         1.42885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85967341     iterations=     8 aa     -2.24451       -0.692544E-01     1.73446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89141395     iterations=     7 aa     0.612995        -2.60725       -0.966709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40571618     iterations=    12 aa     -2.03886        -1.09095       -0.250875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09311016     iterations=     8 aa     0.980568       -0.765773E-01    -2.38072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35287614     iterations=    11 aa      2.38192       -0.436413       -0.915771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82546435     iterations=     7 aa    -0.906853E-01    -1.82685        -2.48276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35287614     iterations=    26 aa      2.13213        0.775052       -0.392660    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64322495     iterations=    17 aa      1.22995        -1.59565       -0.357888    
guidesymopt> BEST orientation guidesym value     -20.64322495     for aa     -1.247364308       -0.2248865891         1.428848324     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9708975     RMS=    0.6737026394E-02
guidesymcheck> mean and sd:         0.5242722486        0.4823789097 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.1747047576        2.1747047576       -3.0767837330
      38        2.2694440523        2.2694440523       -3.7510935778
guidesymcheck> suggest replacing atom       38 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13038 E=     -119.9540995255 steps=  107 RMS= 0.68565E-02                               t=      800.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13039 E=     -119.3724363955 steps=   57 RMS= 0.57354E-02                               t=      800.4
guidesymcheck> mean and sd:         0.5017423430        0.4116667711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13040 E=    -119.610487585570     steps=   62 RMS= 0.40045E-02 Markov E=    -119.970897481666     t=      800.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13041 E=    -119.674676131944     steps=  111 RMS= 0.68118E-02 Markov E=    -119.970897481666     t=      800.5
guidesymopt> initial guidesym value for identity orientation=    -19.47425804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.66982250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64754783     iterations=    10 aa     0.274050        -1.64917       -0.136942E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.66982250     iterations=    13 aa    -0.338824E-01   -0.188870         2.37206    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.12610800     iterations=    13 aa     -1.08647       -0.975063         2.48015    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.14249824     iterations=    12 aa     0.503743E-01     2.38555        0.774614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89835333     iterations=    34 aa     -1.88596         1.25719       -0.293682E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.14249824     iterations=     9 aa     -2.22197         1.86657         1.36900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.45514295     iterations=     9 aa      2.13711       -0.557109       -0.188288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.44496194     iterations=    10 aa      2.40232        0.137858        0.325752E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66982250     iterations=    39 aa     0.607211       -0.258692         5.01740    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76073204     iterations=    17 aa      1.04441        0.498297         2.72182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89835333     iterations=    22 aa     0.834547        0.842387         2.47324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76073204     iterations=    28 aa     0.906816       -0.113451         1.69391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64754783     iterations=    11 aa     -1.60367        0.604835         1.63197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64754783     iterations=    12 aa      1.49955        -1.02900         1.17413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78625258     iterations=    17 aa     -1.67676        -1.19726       -0.261556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96844500     iterations=     9 aa      1.16019       -0.573454        -2.61006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12610800     iterations=    14 aa    -0.846682E-01     1.16507        -1.45646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59993958     iterations=    10 aa     0.904972        0.797014        0.404585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.27869284     iterations=     9 aa     0.474837        0.483232E-01    -1.84753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12610800     iterations=    16 aa    -0.946079        -1.35072         2.82651    
guidesymopt> BEST orientation guidesym value     -20.14249824     for aa     0.5037433291E-01     2.385550747        0.7746144968     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6746761     RMS=    0.6811792771E-02
guidesymcheck> mean and sd:         0.4882023973        0.3930476121 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.8689931608        1.8689931608       -3.5664302428
      17        2.1403570079        2.1403570079       -2.8015416974
guidesymcheck> suggest replacing atom       17 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13042 E=     -119.9471074917 steps=   97 RMS= 0.77356E-02                               t=      800.6
guidesymcheck> suggest replacing atom       15 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13043 E=     -118.8926942897 steps=  119 RMS= 0.69860E-02                               t=      800.7
guidesymcheck> mean and sd:         0.4975350132        0.3881923908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1650396084        2.1817087249       -3.7523159999
guidesymcheck> new minimum improves the energy from     -119.6746761     to     -119.9471075    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13044 E=    -119.792888409268     steps=  134 RMS= 0.64177E-02 Markov E=    -119.947107491667     t=      800.7
guidesymopt> initial guidesym value for identity orientation=    -19.97831981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83498010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19928637     iterations=    19 aa    -0.143541       -0.548401E-01   -0.413965    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83498010     iterations=    12 aa     0.389628E-01    -2.32369        -1.02295    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83498010     iterations=     9 aa      2.15478         1.11733         1.21346    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96538161     iterations=     9 aa      2.56348        0.681386        -1.64122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03331737     iterations=    13 aa     0.273709        0.746618         1.27308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18786369     iterations=    16 aa    -0.922991        0.575636         2.60316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22645129     iterations=    10 aa     0.101637        -1.00310       -0.961484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91297716     iterations=    30 aa      1.17816        -1.00974        -1.94849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03331737     iterations=    11 aa     0.575732E-01    0.857047         1.80766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63565110     iterations=    14 aa      1.72901        -1.31757         1.45377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02807376     iterations=     8 aa     0.970719        0.627280         2.16611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43466045     iterations=    12 aa      2.37150        -1.04310        -1.18956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04020339     iterations=     8 aa    -0.749787         2.74569        -1.25044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98746022     iterations=     6 aa      1.86230         1.07177        0.253162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91555448     iterations=    13 aa     -1.25550         1.87852        -1.28987    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83498010     iterations=    14 aa    -0.958374        0.367670        0.499318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91555448     iterations=    11 aa      1.11812        0.328940        0.364650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19928637     iterations=    11 aa      1.78225         2.41051        0.811014E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22348071     iterations=     9 aa     -1.97936        -1.19921       -0.433635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76492341     iterations=    10 aa      1.46847         1.18334       -0.513133    
guidesymopt> BEST orientation guidesym value     -20.83498010     for aa    -0.9583735351        0.3676695258        0.4993177682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9471075     RMS=    0.6417691942E-02
guidesymcheck> mean and sd:         0.4489883275        0.3410247183 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4848614452        0.4288413409 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.8141294977        2.9822393826       -3.3927176957
      12        1.9866759921        2.6527700656       -3.8948516331
guidesymcheck> suggest replacing atom       12 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13045 E=     -119.2932217405 steps=  123 RMS= 0.76407E-02                               t=      800.8
guidesymcheck> suggest replacing atom        4 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13046 E=     -119.2984809106 steps=  135 RMS= 0.55871E-02                               t=      800.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13047 E=    -118.944171444610     steps=   93 RMS= 0.52004E-02 Markov E=    -119.947107491667     t=      800.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13048 E=    -118.902335136158     steps=  176 RMS= 0.61972E-02 Markov E=    -119.947107491667     t=      801.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13049 E=    -119.630502795893     steps=  103 RMS= 0.64001E-02 Markov E=    -119.947107491667     t=      801.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13050 E=    -120.039946656425     steps=  131 RMS= 0.67067E-02 Markov E=    -119.947107491667     t=      801.2
guidesymopt> initial guidesym value for identity orientation=    -19.68791780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32532187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19093532     iterations=    10 aa    -0.577721         2.31081       -0.323096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86170785     iterations=     7 aa     -1.81526        -1.17147        0.782180E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33356119     iterations=    15 aa     -2.31550        -1.35454         1.49930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77136093     iterations=    10 aa     -1.74332         1.08715       -0.782218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19046709     iterations=    12 aa    -0.102937       -0.958949         1.15326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98452122     iterations=    17 aa    -0.388123        0.252759E-02    0.985625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19046709     iterations=     8 aa      2.40812       -0.812344E-01   -0.901643    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82390199     iterations=     9 aa     -2.14576        -1.91614        -1.61135    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82390199     iterations=    33 aa    -0.560730        -1.93154         3.26460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90771422     iterations=     9 aa    -0.966282         1.51172        -1.81737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17209759     iterations=     5 aa      1.15776         1.14685         1.63918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19093532     iterations=     9 aa     0.930336         2.37897       -0.859722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14583431     iterations=     7 aa     -1.75514       -0.535857        -1.95605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98452122     iterations=    20 aa    -0.181067        0.350582        -1.16322    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19046709     iterations=    10 aa      1.03031         1.99903        0.274463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10736702     iterations=    11 aa     0.127857         1.39801       -0.339102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13367428     iterations=    17 aa     0.571080        0.671047       -0.487539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88085262     iterations=     9 aa    -0.188490E-01   -0.164623         2.03210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63484081     iterations=    14 aa     0.126429       -0.209926        -1.65006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99285698     iterations=    11 aa    -0.844403        0.634682        -1.69026    
guidesymopt> BEST orientation guidesym value     -20.82390199     for aa     -2.145761151        -1.916142525        -1.611345699     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0399467     RMS=    0.6706666772E-02
guidesymcheck> mean and sd:         0.4872327922        0.3964802870 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.7606012078        1.7606012078       -3.7316264379
       4        1.7825615240        1.7825615240       -3.5271126989
guidesymcheck> suggest replacing atom        4 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13051 E=     -119.2926768852 steps=   99 RMS= 0.76495E-02                               t=      801.3
guidesymcheck> suggest replacing atom       38 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13052 E=     -120.0405972208 steps=   52 RMS= 0.65258E-02                               t=      801.3
guidesymcheck> mean and sd:         0.4633600579        0.3403512367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13053 E=    -120.031653492943     steps=   81 RMS= 0.71345E-02 Markov E=    -120.039946656425     t=      801.4
guidesymopt> initial guidesym value for identity orientation=    -19.90015950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24807857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99754546     iterations=    12 aa      2.09777        0.563427        -1.76382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71452613     iterations=    12 aa      1.49577        -1.98636       -0.731592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74473481     iterations=     7 aa     0.348062        0.282159         2.53710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18403605     iterations=    13 aa     0.597011        0.728653        0.194848E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24807857     iterations=    10 aa      2.74312        -1.12549         1.22043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18403605     iterations=    14 aa      1.05179        0.414620E-01    -1.53158    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.24807857     iterations=    10 aa     0.305638        -2.41585        0.568104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84952974     iterations=    13 aa     -1.09551         1.79114        0.447748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92760184     iterations=    14 aa      1.34254       -0.382800       -0.671659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98278520     iterations=    10 aa    -0.864047         2.71392         1.24810    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60394498     iterations=     9 aa     -1.08190        -1.12124         2.62488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02910322     iterations=    11 aa     -2.23077        0.420502        -1.36509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20146324     iterations=    12 aa     0.965854        0.140522E-01     1.33338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89149984     iterations=    10 aa     0.589888        -1.55392        0.240869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71452613     iterations=     8 aa     0.338880        -2.70806        -1.09568    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60394498     iterations=     9 aa     -1.19357       -0.214892         1.59474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20146324     iterations=    15 aa     -2.38060       -0.160959        0.792455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72503605     iterations=     8 aa     0.592043        -2.14111         1.64462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08822132     iterations=    10 aa    -0.988957        0.773355        -2.18923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02910322     iterations=    15 aa     -2.01778       -0.487617       -0.887794    
guidesymopt> BEST orientation guidesym value     -20.60394498     for aa     -1.081902649        -1.121236414         2.624875460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0316535     RMS=    0.7134504381E-02
guidesymcheck> mean and sd:         0.4646785051        0.3677174293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7575587420        1.7575587420       -3.0960198543
guidesymcheck> mean and sd:         0.4523855022        0.3645551535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8264194155        3.5839781574       -3.0960198543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13054 E=    -119.748869137894     steps=  106 RMS= 0.68584E-02 Markov E=    -120.031653492943     t=      801.4
guidesymopt> initial guidesym value for identity orientation=    -20.00353370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48547199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36031698     iterations=    14 aa     -1.98157        -1.88628         1.48399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13281687     iterations=    13 aa      1.72007       -0.520860         1.83949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68233684     iterations=    13 aa     -1.44265       -0.882704       -0.538369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86693274     iterations=     7 aa    -0.331235         1.57550         1.95975    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83976867     iterations=    16 aa    -0.880775        -2.34460        -1.27020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12011152     iterations=    16 aa      2.70388       -0.957474        0.399010E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83976867     iterations=     9 aa     -1.11593       -0.306053         1.77973    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83976867     iterations=    15 aa     -1.02951        0.160771         1.02374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52342850     iterations=    13 aa      1.34104        -1.54583        0.234913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44998215     iterations=    11 aa      1.03658       -0.347145        -2.74731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42829386     iterations=    15 aa     -1.13270       -0.160559        -1.05034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93040833     iterations=     8 aa     -1.39218       -0.770098         1.02281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12011152     iterations=     9 aa    -0.214599       -0.335246         2.86022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13281687     iterations=    12 aa    -0.639512         1.56491        0.441908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83976867     iterations=    10 aa    -0.487123        0.886353       -0.645939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40877908     iterations=    11 aa    -0.916711       -0.383029       -0.732552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92032559     iterations=    10 aa     -1.53539       -0.743004         1.18841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06197152     iterations=     9 aa    -0.966849        -1.56445         2.23327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02962318     iterations=     9 aa    -0.325995         1.97016        0.395045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48547199     iterations=    12 aa     -1.55084        -1.72928       -0.152890    
guidesymopt> BEST orientation guidesym value     -20.83976867     for aa     -1.115932565       -0.3060530221         1.779726114     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7488691     RMS=    0.6858380006E-02
guidesymcheck> mean and sd:         0.4560354632        0.3643973967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6640054392        1.6640054392       -3.5118521687
guidesymcheck> mean and sd:         0.4307261018        0.3181977471 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13055 E=    -120.268327038901     steps=  103 RMS= 0.76052E-02 Markov E=    -119.748869137894     t=      801.5
guidesymopt> initial guidesym value for identity orientation=    -19.83784751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69385676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28944735     iterations=    12 aa    -0.622795         1.54114        0.511139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05173574     iterations=     6 aa     -1.93943        -1.42430       -0.101308    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00628484     iterations=    12 aa     -1.01370        0.146915         1.02600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84831193     iterations=    12 aa     0.784816        0.275778         2.62715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99358668     iterations=     8 aa     0.391540         1.90030       -0.683610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10562443     iterations=    12 aa     0.301640       -0.971540       -0.111277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10562443     iterations=    10 aa    -0.825042       -0.914555        -1.96604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22553376     iterations=    16 aa     0.351287         1.02801         1.39986    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98540162     iterations=    19 aa     -2.55888        -1.69565        -1.29305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50876643     iterations=    14 aa    -0.183638       -0.330930         2.04330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78846652     iterations=    10 aa     -1.32021         1.40890       -0.885808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28944735     iterations=    14 aa     0.584985         1.56849       -0.618610    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00628484     iterations=    16 aa    -0.469817        0.879246       -0.690730    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00628484     iterations=     8 aa      2.29244        0.745532         1.08801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28944735     iterations=    10 aa    -0.792918E-01    -1.50424       -0.163592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04121480     iterations=    11 aa    -0.106673         1.08240         2.59840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08500620     iterations=     8 aa    -0.778745         2.16099        0.184938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80816726     iterations=    12 aa      1.19136        0.644901         1.74524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22553376     iterations=    12 aa      1.04121       -0.259571        -1.30689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69385676     iterations=    10 aa    -0.576419       -0.915309        0.589251    
guidesymopt> BEST orientation guidesym value     -21.00628484     for aa    -0.4698173159        0.8792460821       -0.6907302230     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2683270     RMS=    0.7605197770E-02
guidesymcheck> mean and sd:         0.4831544756        0.4564267398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.6327936168        2.6327936168       -3.6879417998
guidesymcheck> mean and sd:         0.4436202730        0.3566380977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5529386141        3.1058772281       -3.1549742390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13056 E=    -119.012778708425     steps=  171 RMS= 0.73071E-02 Markov E=    -120.268327038901     t=      801.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13057 E=    -120.610555299219     steps=  124 RMS= 0.61012E-02 Markov E=    -120.268327038901     t=      801.7
guidesymopt> initial guidesym value for identity orientation=    -19.75669826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59868816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22184490     iterations=    11 aa     0.651094E-01     2.28233       -0.724252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77242143     iterations=     7 aa     0.460934         2.35222       -0.291043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27729669     iterations=     8 aa     -2.27562       -0.428180       -0.690501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09166494     iterations=    11 aa      1.34472       -0.930036       -0.716090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09166494     iterations=    11 aa     0.275621         2.24506         2.22248    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59868816     iterations=     7 aa    -0.667161       -0.758461        0.303005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41735434     iterations=    16 aa    -0.324068       -0.711099E-01    0.272789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16826839     iterations=    14 aa     0.830889       -0.118489       -0.701410    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73161039     iterations=    14 aa    -0.795035        0.521403        0.301768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59868816     iterations=    13 aa     0.798603        -1.19686         2.60376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59868816     iterations=    11 aa      1.83836         1.09659       -0.171003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59868816     iterations=    15 aa     0.302738        -1.19885         2.03725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59868816     iterations=     9 aa      2.22464        0.117244       -0.722899    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73161039     iterations=     9 aa     -1.03751        -2.34272        -1.24299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43482126     iterations=     9 aa     0.154231         1.05015         1.61854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60997106     iterations=     4 aa     -2.78128       -0.496206E-01    0.244071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23372137     iterations=    12 aa      1.10269        0.390112       -0.616631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75100080     iterations=     7 aa     0.769444        -1.67555        0.993578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77242143     iterations=    11 aa     0.194535       -0.741879        0.272105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05108574     iterations=    11 aa     0.381204       -0.977614        -1.13556    
guidesymopt> BEST orientation guidesym value     -20.73161039     for aa    -0.7950347726        0.5214032396        0.3017679176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6105553     RMS=    0.6101201669E-02
guidesymcheck> mean and sd:         0.4769103530        0.4385268259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.8129218664        2.8129218664       -3.8535388095
guidesymcheck> mean and sd:         0.5042908523        0.4570662941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.1299915429        2.9240033760       -3.5657693231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13058 E=    -120.418426656281     steps=  100 RMS= 0.71407E-02 Markov E=    -120.610555299219     t=      801.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13059 E=    -120.654790206546     steps=  153 RMS= 0.66885E-02 Markov E=    -120.610555299219     t=      801.9
guidesymopt> initial guidesym value for identity orientation=    -19.97372193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54758269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51738722     iterations=     9 aa      2.80546        0.538090        0.428338E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01638690     iterations=     8 aa     -1.08672       -0.919981        -2.01740    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64216653     iterations=    10 aa    -0.946225        -1.13444         2.78117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07747897     iterations=    11 aa     -1.70277        0.523671        -2.12489    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40846860     iterations=    14 aa      1.11861         2.30950       -0.982960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88983892     iterations=    10 aa    -0.461458        0.716679        -1.63388    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64216653     iterations=    15 aa     -1.07884       -0.133309         1.49969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45684072     iterations=    10 aa      1.56204         1.47031       -0.424099E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64216653     iterations=    12 aa      2.18623         1.25854         1.25913    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66893057     iterations=    20 aa    -0.476105        -2.18468        0.539106    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66893057     iterations=    17 aa     -2.38959        0.210845        -1.02244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14646166     iterations=     7 aa      1.34921       -0.907775         1.70187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45561206     iterations=     8 aa      1.29287         1.60181       -0.710737E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51738722     iterations=     7 aa      2.58258        -1.29633       -0.217818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41842253     iterations=    13 aa     -2.11740        0.786961        0.389469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64216653     iterations=    16 aa    -0.152987        -2.36515        -1.01360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03400628     iterations=    13 aa     0.437433        0.843530         1.57779    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66893057     iterations=    11 aa      1.07004        0.417078E-01    -1.52730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64216653     iterations=    19 aa      2.29850        0.645110         1.04821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41842253     iterations=    10 aa     0.468859E-02    -1.02374        -1.57035    
guidesymopt> BEST orientation guidesym value     -20.66893057     for aa      1.070042448        0.4170777972E-01    -1.527295040     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6547902     RMS=    0.6688514279E-02
guidesymcheck> mean and sd:         0.4694902072        0.2979349633 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4415535757        1.4415535757       -2.7683475549
guidesymcheck> mean and sd:         0.4759930052        0.2984314292 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13060 E=    -119.714908962796     steps=   80 RMS= 0.61930E-02 Markov E=    -120.654790206546     t=      802.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13061 E=    -120.661674184771     steps=   97 RMS= 0.52561E-02 Markov E=    -120.654790206546     t=      802.0
guidesymopt> initial guidesym value for identity orientation=    -20.06799917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67383959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56412967     iterations=    13 aa    -0.238707E-01   -0.408834         2.65595    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67383959     iterations=    15 aa     -1.76819         2.44241        -1.45661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91313721     iterations=     8 aa     -1.89610        -1.26131         1.66504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26972456     iterations=     9 aa     0.603943        -1.40446        0.522710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26972456     iterations=    13 aa      1.38089       -0.959390         1.38669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56412967     iterations=     8 aa    -0.217906        0.297610        -2.20067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90029688     iterations=    11 aa      1.59357       -0.274416       -0.601607    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72226189     iterations=    11 aa      2.31561        0.468666        0.998649    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72226189     iterations=    16 aa      1.00861        -1.95116       -0.425941    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72226189     iterations=    22 aa      2.29464        0.782853         1.11680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47540779     iterations=     7 aa     -1.04627         2.05272       -0.151064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26941295     iterations=    12 aa      2.10654        0.818532       -0.329044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67383959     iterations=    16 aa      1.10165       -0.424174        -2.23904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49025645     iterations=    13 aa     -2.17913        0.983752        -1.07364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56412967     iterations=    12 aa      2.78939       -0.640921       -0.166252    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72226189     iterations=    26 aa     -1.38990        -2.24991        -1.38577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56412967     iterations=    18 aa    -0.228698       -0.218030         1.17107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98618526     iterations=    12 aa     -1.47127        0.390884         1.81984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67383959     iterations=    13 aa     0.685725        0.619725       -0.234271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04209656     iterations=    16 aa      1.35671       -0.861110       -0.639410    
guidesymopt> BEST orientation guidesym value     -20.72226189     for aa     -1.389902656        -2.249906541        -1.385768653     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6616742     RMS=    0.5256094275E-02
guidesymcheck> mean and sd:         0.4481659228        0.2935380635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4603747455        0.3492519110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8226608439        2.1892358189       -3.5520144126
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13062 E=    -120.736600510128     steps=   96 RMS= 0.72799E-02 Markov E=    -120.661674184771     t=      802.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.87756854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58902160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76900920     iterations=    12 aa     -1.08979        -1.52140        -1.66947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90425213     iterations=     9 aa     0.409934         1.41869         1.34497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41212009     iterations=    15 aa    -0.894277         2.27069         1.13715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90993309     iterations=     7 aa     -1.91404       -0.146240       -0.749422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10223936     iterations=     9 aa     -2.78737        0.977483        0.617349E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09629539     iterations=    19 aa     -1.37363       -0.818687         1.55613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10175640     iterations=    14 aa      1.61966         1.87831        -1.46000    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60023880     iterations=    37 aa     0.235800        0.955182        0.786188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93052733     iterations=     6 aa     -1.72646       -0.170915        0.494332E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29486379     iterations=    27 aa     0.907979       -0.135388         1.49711    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56400983     iterations=    18 aa      2.30417        0.267719        0.930127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86660434     iterations=     9 aa    -0.582178        -2.43065       -0.402576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98681337     iterations=    26 aa      1.48511       -0.640734       -0.153538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25736746     iterations=    12 aa    -0.452597        -1.12224        -2.35221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29486379     iterations=    20 aa     -2.18093        0.944641        0.535184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56400983     iterations=    21 aa    -0.773171        0.614106        0.998303E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58902160     iterations=    21 aa    -0.453692        0.930974         1.96389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12231301     iterations=     7 aa     -2.04247        0.795742         1.74088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12231301     iterations=     8 aa     0.994579E-01     1.76044        0.638244E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31306027     iterations=    12 aa     -2.84664        -1.81960       -0.242296    
guidesymopt> BEST orientation guidesym value     -20.60023880     for aa     0.2358002975        0.9551815400        0.7861880648     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7366005     RMS=    0.7279915370E-02
guidesymcheck> mean and sd:         0.4438042289        0.2786714335 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4381737297        0.2699321648 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13063 E=    -120.356247566319     steps=   70 RMS= 0.58279E-02 Markov E=    -120.736600510128     t=      802.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13064 E=    -120.374744419469     steps=   92 RMS= 0.73542E-02 Markov E=    -120.736600510128     t=      802.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13065 E=    -120.737290692078     steps=   72 RMS= 0.75093E-02 Markov E=    -120.736600510128     t=      802.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13066 E=    -120.308278184134     steps=  172 RMS= 0.64101E-02 Markov E=    -120.737290692078     t=      802.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13067 E=    -120.456134863207     steps=  145 RMS= 0.75689E-02 Markov E=    -120.737290692078     t=      802.5
guidesymopt> initial guidesym value for identity orientation=    -19.87281453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36577831    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49609652     iterations=    17 aa     -1.01109       -0.421104       -0.704294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93393872     iterations=    13 aa     0.910814        -1.74163        -1.00098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10743739     iterations=     7 aa     -2.22770        0.591557         1.12432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36577831     iterations=    10 aa     0.952904       -0.172990E-01    -1.43419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93393872     iterations=    12 aa     -1.06069        0.781478       -0.473795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67778650     iterations=     6 aa     0.135193        0.274947       -0.640161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36577831     iterations=    27 aa     -2.13971       -0.858033       -0.385907    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02115110     iterations=     9 aa      1.90629        -1.02378         2.08100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02115110     iterations=     6 aa      1.78782        0.209091        -1.62628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96792620     iterations=    15 aa     0.448271E-01   -0.107750        -1.46691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36577831     iterations=    13 aa      2.14599        -1.96767         1.34267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36577831     iterations=     9 aa     -2.16921       -0.795417       -0.416379    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49609652     iterations=    12 aa     -1.14570       -0.112719        -1.23293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91383358     iterations=     8 aa     0.842328E-01    -2.83077        0.717775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12278999     iterations=     9 aa      2.75407       -0.767538       -0.139728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10054197     iterations=    11 aa      2.69016        -1.05579         1.77201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22411583     iterations=    10 aa     -1.10851       -0.756796        -2.90678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87504813     iterations=    13 aa    -0.451197E-01   -0.391870        0.794081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36577831     iterations=    14 aa     0.589690        0.635770        0.133537    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42863637     iterations=    14 aa      2.32939        0.351117        0.939122    
guidesymopt> BEST orientation guidesym value     -20.49609652     for aa     -1.145703570       -0.1127194291        -1.232933510     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4561349     RMS=    0.7568874220E-02
guidesymcheck> mean and sd:         0.5157155775        0.4312000292 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.4239608018        2.4239608018       -2.7915098551
guidesymcheck> mean and sd:         0.4749676269        0.3479752109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5709845023        1.7964934750       -3.3451172595
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13068 E=    -120.419813167780     steps=   98 RMS= 0.79902E-02 Markov E=    -120.456134863207     t=      802.6
guidesymopt> initial guidesym value for identity orientation=    -19.67981095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64850536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14102544     iterations=    10 aa     0.214760       -0.814131       -0.529799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42862128     iterations=     8 aa    -0.629751         2.20454         1.20349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38237353     iterations=    16 aa    -0.745428       -0.670719        0.361267E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17825908     iterations=     8 aa     0.395109        0.943889         1.06567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10858838     iterations=     9 aa     0.294209        0.879295         1.59762    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14552033     iterations=    17 aa      1.47820        -1.13370       -0.423656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99322747     iterations=    26 aa      1.80471       -0.739717         1.64089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70297250     iterations=    14 aa     0.560696        -1.49110       -0.672993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10858838     iterations=    11 aa     -1.67856        -1.64289        0.380123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14102544     iterations=    11 aa    -0.830240         2.16275       -0.175889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10858838     iterations=    10 aa     0.491378        -1.15182        -2.86536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42862128     iterations=    14 aa    -0.279590         2.20270         1.04450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75315777     iterations=    10 aa      1.53183         2.71006       -0.140479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94396344     iterations=    14 aa    -0.221599        0.218647        -1.74461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25263615     iterations=    21 aa     -1.87490         2.28308        -1.16217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.45387523     iterations=    12 aa    -0.312779        0.192261         2.43047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01229639     iterations=    10 aa     0.128232        -1.09237       -0.768284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64271482     iterations=    11 aa      1.60924       -0.165535       -0.495043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64850536     iterations=    18 aa    -0.247863         1.08057        -1.08066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40307432     iterations=    10 aa      2.44150        0.431151         1.20193    
guidesymopt> BEST orientation guidesym value     -20.64850536     for aa    -0.2478625476         1.080572304        -1.080664701     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4198132     RMS=    0.7990151004E-02
guidesymcheck> mean and sd:         0.4377604620        0.3004502633 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4397617090        0.3095074211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4961100363        1.6368029447       -3.1678586795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13069 E=    -120.565468634349     steps=   72 RMS= 0.69263E-02 Markov E=    -120.419813167780     t=      802.6
guidesymopt> initial guidesym value for identity orientation=    -19.75244341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67740501    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67740501     iterations=    11 aa      2.27215        0.435340         1.07423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66654556     iterations=    19 aa    -0.505082E-01     1.58560        0.712692    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67740501     iterations=    15 aa    -0.958150        0.446455        0.579868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83343780     iterations=    22 aa      1.81208       -0.239934        0.302236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09522983     iterations=    15 aa     -1.05373       -0.863272        -2.75718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87259267     iterations=    21 aa     -1.93417       -0.506556       -0.182684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83014832     iterations=    15 aa      2.44744         1.09586       -0.177121    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68695177     iterations=    15 aa    -0.844553         1.45988       -0.618119    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67740501     iterations=    17 aa     0.282828        -2.19297       -0.803199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17062394     iterations=     9 aa      1.84413        -2.04923        -1.42561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17062394     iterations=    14 aa    -0.701193       -0.649313        0.102495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83343780     iterations=    18 aa    -0.562397        -2.31211        -1.84406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13198454     iterations=    10 aa     0.288266E-01    0.980440         1.12054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84834520     iterations=    10 aa    -0.262568        0.116530       -0.758224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17062394     iterations=    19 aa     -2.30502         1.86383         1.50381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65415988     iterations=    12 aa     -1.45707        0.626621        0.710667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13198454     iterations=    13 aa      1.03484        0.887475E-01    -1.56376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65415988     iterations=    11 aa     0.457529         1.70152        -1.50249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13198454     iterations=    17 aa      1.06479        0.580353E-03    -1.71702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09522983     iterations=    10 aa     -2.29326        0.472454        0.760685    
guidesymopt> BEST orientation guidesym value     -20.67740501     for aa      2.272153559        0.4353399602         1.074234795     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5654686     RMS=    0.6926250017E-02
guidesymcheck> mean and sd:         0.4440936831        0.3522789967 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384910358        0.3506897787 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5441274656        2.7291909777       -3.6721392136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13070 E=    -120.334835821823     steps=   68 RMS= 0.76440E-02 Markov E=    -120.565468634349     t=      802.7
guidesymopt> initial guidesym value for identity orientation=    -19.61263335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45149138    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45149138     iterations=    17 aa    -0.109239        -2.28910       -0.977597    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80463302     iterations=    12 aa    -0.107377       -0.167599        0.537057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80459631     iterations=     8 aa      1.81655         1.01356        -1.51838    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75091379     iterations=     8 aa     -2.01345        0.730068         1.03814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98123311     iterations=    25 aa      1.99331        0.937451       -0.248679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98123311     iterations=    10 aa    -0.960731        0.916520        -2.55408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04498288     iterations=    11 aa     0.942183        0.278795        -1.30015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81429091     iterations=     9 aa      1.17709        0.837729E-01   -0.559147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94443938     iterations=    16 aa      2.05008        0.813827       -0.777377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03862565     iterations=    18 aa     -2.15523         1.10659       -0.826053    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45149138     iterations=     9 aa    -0.421096        0.962290       -0.729136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03862565     iterations=    12 aa     -1.63669         2.05638        -1.15895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69370733     iterations=    12 aa     -1.73228        0.353506        -2.03196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98123311     iterations=    10 aa    -0.368080         2.42743         1.10147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98123311     iterations=    26 aa      2.31673       -0.336545       -0.867878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82592541     iterations=    12 aa      1.08062        0.832668         2.78969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88976715     iterations=    10 aa     -1.10840        -1.07736         1.80838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81429091     iterations=    12 aa     0.176673         1.36961         1.82890    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.45149138     iterations=    16 aa      1.97234         1.81520         1.50366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93671404     iterations=     7 aa    -0.193967       -0.431393         2.63916    
guidesymopt> BEST orientation guidesym value     -20.45149138     for aa    -0.1092393765        -2.289098509       -0.9775974584     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3348358     RMS=    0.7643972256E-02
guidesymcheck> mean and sd:         0.4623420171        0.3417911861 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509962825        0.3146116631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13071 E=    -118.990488367879     steps=  203 RMS= 0.68528E-02 Markov E=    -120.334835821823     t=      802.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13072 E=    -119.771947099867     steps=  138 RMS= 0.79745E-02 Markov E=    -120.334835821823     t=      803.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13073 E=    -120.463039271661     steps=   95 RMS= 0.76611E-02 Markov E=    -120.334835821823     t=      803.0
guidesymopt> initial guidesym value for identity orientation=    -19.38844486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88098456    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.46912376     iterations=    17 aa     0.670467        0.310211        0.693937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00686081     iterations=    18 aa     -1.04583        -1.11908         2.77339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82951165     iterations=    30 aa     -2.01512       -0.519926E-01    -2.34447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75417026     iterations=    10 aa     0.602139        0.744052         1.10177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55780181     iterations=     8 aa     0.768482       -0.916622        0.155799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.42878199     iterations=    10 aa      2.32437        0.359470         1.81815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.50438386     iterations=     8 aa     -2.05283         1.23646         1.62932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82951165     iterations=    16 aa      1.03260         1.48052       -0.878490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95745833     iterations=     6 aa      2.50768       -0.237789       -0.812418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95745833     iterations=    15 aa    -0.901945        0.126085        -1.74324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64027230     iterations=    16 aa     -1.05944        0.782794       -0.438962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55780181     iterations=    23 aa     0.673985E-01     2.04280       -0.832550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82951165     iterations=     9 aa     -1.66947         1.04847         1.44089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95745833     iterations=    17 aa    -0.155516       -0.823513         1.12707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57314228     iterations=    10 aa      2.63314        0.639800        0.648160    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.00686081     iterations=    18 aa      2.21776       -0.249510        0.750505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46912376     iterations=    11 aa     -2.24293       -0.964801        0.304569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.42878199     iterations=    19 aa      1.06410        -1.50176        0.459413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57314228     iterations=     9 aa      2.06205         2.11597        0.888565    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.00686081     iterations=    10 aa     0.440384         1.17394        -2.08422    
guidesymopt> BEST orientation guidesym value     -20.00686081     for aa     -1.045827034        -1.119083572         2.773387119     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4630393     RMS=    0.7661133204E-02
guidesymcheck> mean and sd:         0.5193774292        0.4188046814 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.8871904054        1.8871904054       -3.3974260751
      53        1.9908428477        1.9908428477       -3.5397340329
guidesymcheck> suggest replacing atom       53 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13074 E=     -118.9309029001 steps=   87 RMS= 0.69241E-02                               t=      803.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13075 E=     -119.9645496841 steps=   93 RMS= 0.61844E-02                               t=      803.2
guidesymcheck> mean and sd:         0.4792693604        0.3288010559 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13076 E=    -120.275618299715     steps=  114 RMS= 0.74900E-02 Markov E=    -120.463039271661     t=      803.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13077 E=    -120.017209362250     steps=   84 RMS= 0.75603E-02 Markov E=    -120.463039271661     t=      803.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13078 E=    -118.880579804638     steps=  158 RMS= 0.58294E-02 Markov E=    -120.463039271661     t=      803.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13079 E=    -119.275677786732     steps=  100 RMS= 0.73925E-02 Markov E=    -120.463039271661     t=      803.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13080 E=    -120.461196609711     steps=   88 RMS= 0.76127E-02 Markov E=    -120.463039271661     t=      803.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13081 E=    -119.642621051916     steps=  136 RMS= 0.70242E-02 Markov E=    -120.461196609711     t=      803.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13082 E=    -120.070299018951     steps=   85 RMS= 0.65587E-02 Markov E=    -120.461196609711     t=      803.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13083 E=    -120.341682897887     steps=   96 RMS= 0.69647E-02 Markov E=    -120.461196609711     t=      803.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13084 E=    -120.360615664304     steps=   83 RMS= 0.78708E-02 Markov E=    -120.461196609711     t=      803.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13085 E=    -120.165506318521     steps=   62 RMS= 0.52221E-02 Markov E=    -120.461196609711     t=      803.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13086 E=    -119.000486114814     steps=   90 RMS= 0.69508E-02 Markov E=    -120.461196609711     t=      803.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13087 E=    -120.287213114321     steps=   57 RMS= 0.77726E-02 Markov E=    -120.461196609711     t=      803.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13088 E=    -120.008639088234     steps=   95 RMS= 0.76154E-02 Markov E=    -120.461196609711     t=      803.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13089 E=    -120.462404999573     steps=   60 RMS= 0.66688E-02 Markov E=    -120.461196609711     t=      803.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13090 E=    -119.070432913390     steps=  111 RMS= 0.73762E-02 Markov E=    -120.462404999573     t=      804.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13091 E=    -119.225076822467     steps=  105 RMS= 0.56422E-02 Markov E=    -120.462404999573     t=      804.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13092 E=    -119.801473461711     steps=  111 RMS= 0.70722E-02 Markov E=    -120.462404999573     t=      804.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13093 E=    -120.317019741071     steps=   87 RMS= 0.76058E-02 Markov E=    -120.462404999573     t=      804.2
guidesymopt> initial guidesym value for identity orientation=    -19.95035518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27257114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08213851     iterations=    13 aa     0.591891         1.62999        -2.44280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62001129     iterations=    14 aa     -1.66659       -0.547502E-01   -0.824231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75569284     iterations=     8 aa      1.90051         1.20906        0.308197    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31010170     iterations=     9 aa    -0.769865         2.09677       -0.471319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99991013     iterations=    11 aa    -0.557256        0.466449        0.993389    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31010170     iterations=    16 aa     0.764400       -0.567706        0.289090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97114179     iterations=    22 aa      1.88090        -1.50433        -1.43187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75569284     iterations=    12 aa    -0.569201         2.70733         1.34477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99991013     iterations=    13 aa      1.09850        -2.18813        0.973901E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03325554     iterations=    18 aa      3.13927       -0.137076       -0.133561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99991013     iterations=     7 aa    -0.830491        0.127293         2.02538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01940904     iterations=     8 aa     0.645309         1.37075       -0.681522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13255739     iterations=    13 aa     -2.02891         1.82406         1.62084    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54955766     iterations=    16 aa      1.64723         2.40019         1.57480    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54955766     iterations=     9 aa      2.15044       -0.494647        0.634328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13255739     iterations=    10 aa     0.485616        -1.22544         2.01580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03325554     iterations=    16 aa    -0.291030E-01   -0.816596E-01   -0.679631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30027957     iterations=    19 aa     0.903155       -0.648972        -2.58004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27257114     iterations=    15 aa     0.613853        0.632685        0.444154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03067753     iterations=     8 aa      1.04015         1.30985       -0.529692    
guidesymopt> BEST orientation guidesym value     -20.54955766     for aa      2.150439375       -0.4946465886        0.6343278793     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3170197     RMS=    0.7605762158E-02
guidesymcheck> mean and sd:         0.4446140472        0.3253280831 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4468273400        0.3498322001 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.5728295839        2.1998659464       -3.6963795703
      21        1.6989851793        1.7720449363       -3.4328060638
guidesymcheck> suggest replacing atom       21 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13094 E=     -119.1186162000 steps=   55 RMS= 0.68329E-02                               t=      804.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13095 E=     -119.7979687384 steps=  165 RMS= 0.77960E-02                               t=      804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13096 E=    -119.516646999692     steps=   94 RMS= 0.67307E-02 Markov E=    -120.317019741071     t=      804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13097 E=    -119.412450995799     steps=   88 RMS= 0.71145E-02 Markov E=    -120.317019741071     t=      804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13098 E=    -120.048558466363     steps=  137 RMS= 0.68504E-02 Markov E=    -120.317019741071     t=      804.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13099 E=    -120.434608496114     steps=   96 RMS= 0.39734E-02 Markov E=    -120.317019741071     t=      804.6
guidesymopt> initial guidesym value for identity orientation=    -19.67350237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43376022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87035186     iterations=     6 aa    -0.410586         1.28065        -1.50789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12455200     iterations=     7 aa      1.85682        -1.04821        0.337993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94633336     iterations=    12 aa      1.11795         1.87993        0.428118    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43376022     iterations=    21 aa     -2.33266        0.500414        -1.00526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.44177549     iterations=     7 aa      1.69396        0.609446         1.64196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85388985     iterations=     7 aa    -0.529361        0.468362        0.912172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72999151     iterations=    10 aa     0.777714         1.32567        -1.07113    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43376022     iterations=    14 aa      1.06483       -0.917831E-01    -1.49003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85342594     iterations=     8 aa    -0.757481        -1.53420       -0.622042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01367640     iterations=    15 aa      2.42428       -0.888464        -1.25662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07023354     iterations=    15 aa    -0.155438       -0.797165         1.09202    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.43376022     iterations=    14 aa     0.452617        0.871383        0.668384    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43376022     iterations=    15 aa     -2.32797        0.249558       -0.905968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85636018     iterations=    18 aa      1.68724       -0.983433        0.767986E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01367640     iterations=     9 aa      2.24699        0.524549       -0.747707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80673275     iterations=     9 aa      1.64120         1.83597        -1.55593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66976236     iterations=     9 aa    -0.356296       -0.266768         1.47172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07023354     iterations=    12 aa     -2.04613         2.05348         1.17415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94633336     iterations=     9 aa    -0.695264         2.39708         1.24571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01367640     iterations=     8 aa     -1.14279        0.312750        -2.15459    
guidesymopt> BEST orientation guidesym value     -20.43376022     for aa      1.064828775       -0.9178308053E-01    -1.490034619     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4346085     RMS=    0.3973445044E-02
guidesymcheck> mean and sd:         0.4600300438        0.2912830881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7759603707        1.7759603707       -3.5415630251
guidesymcheck> mean and sd:         0.4625723336        0.2505821392 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13100 E=    -119.665417941736     steps=   69 RMS= 0.67868E-02 Markov E=    -120.434608496114     t=      804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13101 E=    -120.428977831306     steps=   78 RMS= 0.64438E-02 Markov E=    -120.434608496114     t=      804.7
guidesymopt> initial guidesym value for identity orientation=    -19.83657359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56925283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86238554     iterations=    11 aa    -0.755486         1.35913        0.743784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25507227     iterations=    12 aa     -1.04579        0.538012        -2.12686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09824299     iterations=     7 aa     -2.55321        -1.36005        -1.09122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25507227     iterations=    20 aa    -0.761914         1.42449        -3.10843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73654794     iterations=     9 aa     -2.09536        0.430082        -2.23774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99052011     iterations=    15 aa     0.166783       -0.217544E-01     2.25160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89576295     iterations=     7 aa     0.126433        -1.97460         2.25273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92800039     iterations=    13 aa      1.48131         1.84341        -1.49914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86238554     iterations=    10 aa    -0.111983         1.50460        0.531151E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11506236     iterations=    11 aa    -0.305061         1.07018       -0.906901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89576295     iterations=     7 aa     0.837699        -1.98550        -1.83018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92800039     iterations=     8 aa      1.44250        0.341413         2.09091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67968051     iterations=    19 aa    -0.367953        0.849977        0.721136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86238554     iterations=    14 aa     -2.07231        0.826497E-01     2.20004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99551184     iterations=    11 aa    -0.901587        -1.11033        -2.72720    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56925283     iterations=    12 aa     0.802465E-01    -2.31490         1.13962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25603342     iterations=    13 aa    -0.626767        -1.97421        0.412802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99551184     iterations=    13 aa     -2.19861        -1.28731         1.26586    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.56925283     iterations=     8 aa     -2.13611        0.937066        -1.17110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97807618     iterations=     9 aa     -1.19626        0.584467       -0.200794    
guidesymopt> BEST orientation guidesym value     -20.56925283     for aa      1.088176585        0.1540594039       -0.8500501253     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4289778     RMS=    0.6443825270E-02
guidesymcheck> mean and sd:         0.5041925977        0.4030049534 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.8102490033        1.8102490033       -3.0787354202
      41        1.8532799956        1.8532799956       -2.3149241821
guidesymcheck> suggest replacing atom       41 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13102 E=     -120.5847311920 steps=   53 RMS= 0.71940E-02                               t=      804.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13103 E=     -120.4286962087 steps=   45 RMS= 0.77553E-02                               t=      804.8
guidesymcheck> mean and sd:         0.5258875306        0.4454137115 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.9335735750        3.7438225783       -3.0918906047
      41        2.1782746586        4.0315546542       -2.3095685721
guidesymcheck> suggest replacing atom       41 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13104 E=     -120.4180239737 steps=   75 RMS= 0.77688E-02                               t=      804.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13105 E=     -120.4197416998 steps=   75 RMS= 0.66674E-02                               t=      804.9
guidesymcheck> new minimum improves the energy from     -120.4289778     to     -120.5847312    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13106 E=    -120.113908430689     steps=   75 RMS= 0.75547E-02 Markov E=    -120.584731192010     t=      804.9
guidesymopt> initial guidesym value for identity orientation=    -19.93156035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68004957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54466392     iterations=    10 aa    -0.564577       -0.713401        0.361855    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74616217     iterations=    17 aa    -0.251482         1.13361         1.91770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54466392     iterations=    10 aa     0.241755        -1.06872         1.99616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54466392     iterations=    11 aa    -0.867732       -0.314531       -0.667851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28857359     iterations=    13 aa    -0.527848         2.04956       -0.558228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01374815     iterations=    14 aa     0.814202         1.37662       -0.717909    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74616217     iterations=    19 aa     0.793027        0.562865       -0.211591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93939780     iterations=    10 aa      2.60718       -0.347744        0.391438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77964295     iterations=     9 aa    -0.107963         1.98588        -1.32051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10378451     iterations=     9 aa      1.54680        0.821173        0.545049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68004957     iterations=    15 aa    -0.912623E-01     1.27132         1.87736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54466392     iterations=    21 aa    -0.146554       -0.969978         1.32241    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28857359     iterations=     8 aa     0.811542       -0.708396        0.256223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85470444     iterations=    12 aa      1.81787         1.62365       -0.729630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54466392     iterations=    13 aa     0.432090        -1.08311         2.27318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28857359     iterations=    10 aa    -0.172803        -1.19131        -1.52604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68004957     iterations=    14 aa     0.533034        -2.37153         1.34371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06352728     iterations=    15 aa     0.331938        -1.16812        0.840572E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74616217     iterations=    26 aa     0.943005        0.319774       -0.744600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43018469     iterations=     9 aa      2.09627        -1.32017        0.523084    
guidesymopt> BEST orientation guidesym value     -20.74616217     for aa    -0.2514817921         1.133611092         1.917696238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5847312     RMS=    0.7554726930E-02
guidesymcheck> mean and sd:         0.4843248497        0.3356125090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7493430194        1.7493430194       -3.7728431587
guidesymcheck> mean and sd:         0.4655349006        0.2943423794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4911556446        1.5225542391       -3.2247323042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13107 E=    -120.874349613454     steps=   90 RMS= 0.70097E-02 Markov E=    -120.584731192010     t=      805.0
guidesymopt> initial guidesym value for identity orientation=    -19.90648378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80430797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25054397     iterations=    16 aa     0.173685        -1.05555       -0.937363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25054397     iterations=    11 aa     0.570170       -0.854910       -0.166259    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80430797     iterations=     6 aa      1.10182       -0.180819        -1.32116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80430797     iterations=     9 aa      1.10520       -0.322249        -1.53579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83450937     iterations=     7 aa      1.55323       -0.254666        -2.62894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44018891     iterations=     8 aa    -0.947462E-01    0.758338       -0.629908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44018891     iterations=    25 aa    -0.932323       -0.226485E-01     2.14985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08999655     iterations=     7 aa     0.233831       -0.786091E-01     1.81723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25054397     iterations=    19 aa     -2.34696       -0.341457         1.14966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87025487     iterations=    15 aa      1.92009        0.725248        0.280111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63179746     iterations=    13 aa      1.57940         1.55707        0.682162E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83450937     iterations=    12 aa     0.745671        -2.00331        0.683437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30731962     iterations=    15 aa     -1.00631        0.350542        0.900878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10260979     iterations=    10 aa    -0.946484        0.652991       -0.498319E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10260979     iterations=    16 aa    -0.820643        0.815883       -0.366485    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80430797     iterations=    13 aa      1.10445       -0.233803        -1.40287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10260979     iterations=     6 aa    -0.956222        0.638452       -0.228242E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44018891     iterations=    11 aa     -1.28873        -2.24979       -0.846057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44018891     iterations=    11 aa    -0.419413        0.625517        0.258092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25054397     iterations=    20 aa      1.01233         2.19043        -1.21935    
guidesymopt> BEST orientation guidesym value     -20.80430797     for aa      1.101822960       -0.1808191165        -1.321164393     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8743496     RMS=    0.7009666411E-02
guidesymcheck> mean and sd:         0.4409049988        0.2937632162 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4914895594        0.3731271696 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8513164631        2.9868055043       -3.5631986221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13108 E=    -119.363594006379     steps=   74 RMS= 0.69657E-02 Markov E=    -120.874349613454     t=      805.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13109 E=    -120.875082635066     steps=   57 RMS= 0.41722E-02 Markov E=    -120.874349613454     t=      805.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13110 E=    -119.142709189045     steps=  107 RMS= 0.77433E-02 Markov E=    -120.875082635066     t=      805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13111 E=    -120.874770676094     steps=   66 RMS= 0.46156E-02 Markov E=    -120.875082635066     t=      805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13112 E=    -120.503685829399     steps=   81 RMS= 0.60474E-02 Markov E=    -120.874770676094     t=      805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13113 E=    -120.874445732394     steps=   71 RMS= 0.49316E-02 Markov E=    -120.874770676094     t=      805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13114 E=    -120.274240941699     steps=  130 RMS= 0.79943E-02 Markov E=    -120.874445732394     t=      805.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13115 E=    -118.805813174106     steps=  108 RMS= 0.71311E-02 Markov E=    -120.874445732394     t=      805.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13116 E=    -119.982468148227     steps=  107 RMS= 0.71858E-02 Markov E=    -120.874445732394     t=      805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13117 E=    -120.294270776841     steps=   72 RMS= 0.62037E-02 Markov E=    -120.874445732394     t=      805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13118 E=    -119.123743724091     steps=   97 RMS= 0.69948E-02 Markov E=    -120.874445732394     t=      805.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13119 E=    -120.676823130735     steps=   83 RMS= 0.76664E-02 Markov E=    -120.874445732394     t=      805.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13120 E=    -119.586178090307     steps=  177 RMS= 0.70958E-02 Markov E=    -120.874445732394     t=      805.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13121 E=    -119.555868570491     steps=   79 RMS= 0.79983E-02 Markov E=    -120.874445732394     t=      805.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13122 E=    -120.874523591005     steps=   63 RMS= 0.52337E-02 Markov E=    -120.874445732394     t=      805.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13123 E=    -119.528196996087     steps=  147 RMS= 0.77196E-02 Markov E=    -120.874523591005     t=      805.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13124 E=    -120.217957276759     steps=   77 RMS= 0.78689E-02 Markov E=    -120.874523591005     t=      806.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13125 E=    -120.391465908789     steps=   80 RMS= 0.57554E-02 Markov E=    -120.874523591005     t=      806.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13126 E=    -120.816281454664     steps=   88 RMS= 0.74515E-02 Markov E=    -120.874523591005     t=      806.0
guidesymopt> initial guidesym value for identity orientation=    -19.90106040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50929917    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50094015     iterations=    18 aa    -0.433060        -2.38488        0.690605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25683826     iterations=    10 aa    -0.583066       -0.758259        0.127500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00036316     iterations=     7 aa     0.882096        -2.40860        0.377379    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40612908     iterations=    11 aa      1.63700        -1.63701       -0.861667E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02974473     iterations=    12 aa    -0.255602E-01     2.47421       -0.507170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15776786     iterations=    10 aa      1.22369       -0.416117         1.19993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40612908     iterations=     7 aa     0.228861        0.956094        -1.92060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25683826     iterations=    11 aa    -0.741972         2.32063         1.08447    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50929917     iterations=    14 aa     0.766430        0.533639       -0.246807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00036316     iterations=    12 aa    -0.806693        -2.39692       -0.159858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30743812     iterations=    10 aa      1.64810         2.23884        0.272652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40612908     iterations=     8 aa    -0.789810        0.309508        0.759407    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47736430     iterations=    20 aa      2.14773       -0.419359        0.621159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78328676     iterations=     9 aa      1.59908        -1.46808        0.966933    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50929917     iterations=    17 aa     0.313091        0.916850        0.924855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50094015     iterations=     8 aa     0.889673       -0.664191        -2.45439    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40612908     iterations=    19 aa     -3.42412       -0.418925        -1.18371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00036316     iterations=     8 aa     0.759148        0.204229        -2.27057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00416849     iterations=     9 aa     0.987225         1.09022       -0.956390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07691450     iterations=    19 aa     0.650975         1.82210        -2.46884    
guidesymopt> BEST orientation guidesym value     -20.50929917     for aa     0.3130907532        0.9168495593        0.9248551885     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8162815     RMS=    0.7451539654E-02
guidesymcheck> mean and sd:         0.5164201491        0.3897103436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8946614859        1.8946614859       -3.4060892863
guidesymcheck> mean and sd:         0.4959909227        0.3513638845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13127 E=    -120.799718125406     steps=  150 RMS= 0.57299E-02 Markov E=    -120.816281454664     t=      806.1
guidesymopt> initial guidesym value for identity orientation=    -19.83348088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35639739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19570290     iterations=    16 aa     -1.63498         2.65095        0.371148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98294924     iterations=    11 aa     -2.53533        -1.81927        0.479692    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69735020     iterations=    11 aa      1.07073       -0.957718        0.282337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69735020     iterations=     8 aa      1.97503         1.40482        -2.10280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21668420     iterations=    11 aa    -0.563523       -0.787356        0.432454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20695553     iterations=    13 aa     -1.07279         1.18260         1.11727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13961857     iterations=    10 aa     0.704896       -0.591637        0.141167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19552456     iterations=     9 aa     -1.58543        0.852044         1.79612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34886232     iterations=    16 aa    -0.705458        0.817001       -0.730061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20695553     iterations=    11 aa    -0.953898         1.24908        0.985853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19292491     iterations=    11 aa     0.957254         1.83332        0.185571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20695553     iterations=    12 aa    -0.491795E-01    -1.65205       -0.993115E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32277073     iterations=    14 aa      2.08990         1.52333         1.17830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19570290     iterations=     7 aa    -0.391670         2.99699        0.325372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21668420     iterations=    14 aa      1.70502         1.36168       -0.466036E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90986756     iterations=     9 aa     0.172049        -1.95123        0.120004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34886232     iterations=    13 aa     -1.09965       -0.127572         1.02867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19292491     iterations=    14 aa    -0.809113E-01    -1.12923         1.00510    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.35639739     iterations=    13 aa      1.29087        -2.14726         1.12379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96566517     iterations=    14 aa      2.45642         1.05898        0.252558    
guidesymopt> BEST orientation guidesym value     -20.35639739     for aa     0.9256147465        0.3464585975        -1.179497307     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7997181     RMS=    0.5729942976E-02
guidesymcheck> mean and sd:         0.5173278592        0.3989327089 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5041247235        0.3967863520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9523266275        2.4095436991       -3.0662713297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13128 E=    -120.132666846814     steps=   60 RMS= 0.61306E-02 Markov E=    -120.799718125406     t=      806.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13129 E=    -120.807542109128     steps=   80 RMS= 0.58761E-02 Markov E=    -120.799718125406     t=      806.3
guidesymopt> initial guidesym value for identity orientation=    -20.00791306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38050882    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69792845     iterations=    14 aa     -1.70694        -1.72210         1.12364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18916581     iterations=     8 aa    -0.193839       -0.344898        -2.31939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88766892     iterations=    12 aa     -1.57374        0.543848       -0.479355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33468944     iterations=    10 aa     0.306711        -1.64698        0.517277    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38050882     iterations=     8 aa     -2.28176        0.554921        0.593965    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44990172     iterations=    18 aa     -1.15517       -0.925690         2.21633    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48006397     iterations=     9 aa     0.266796        -2.20425       -0.725859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33468944     iterations=    20 aa      1.95842       -0.783007         1.90061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18916581     iterations=     8 aa     0.348148       -0.312488E-01     1.62929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18916581     iterations=    15 aa     0.393025         2.87880       -0.325944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32648911     iterations=    18 aa     0.502697        -1.15878         2.25381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38050882     iterations=    17 aa    -0.362696       -0.994834        -2.04202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19032631     iterations=    18 aa    -0.173799        0.133273        -2.50189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37690816     iterations=    11 aa     0.454737        0.814828        0.126244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44990172     iterations=    11 aa      1.88183         1.52133         1.49115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38050882     iterations=     9 aa    -0.747544         2.19012       -0.442299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85646677     iterations=    11 aa    -0.472539         1.12475        0.766760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19032631     iterations=    18 aa      1.36438         2.66432        0.118766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38050882     iterations=    12 aa    -0.819495       -0.942120        -2.68289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38050882     iterations=     7 aa     -1.63023         1.58637        0.470136E-01
guidesymopt> BEST orientation guidesym value     -20.48006397     for aa     0.2667963384        -2.204252067       -0.7258590938     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8075421     RMS=    0.5876146168E-02
guidesymcheck> mean and sd:         0.4957016068        0.3364888728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8004615581        1.8004615581       -3.4266995813
guidesymcheck> mean and sd:         0.4826235153        0.3247072895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7383479722        2.5444888384       -3.2898508610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13130 E=    -119.758313291314     steps=   86 RMS= 0.73673E-02 Markov E=    -120.807542109128     t=      806.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13131 E=    -119.804906065548     steps=   74 RMS= 0.76358E-02 Markov E=    -120.807542109128     t=      806.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13132 E=    -120.571597136922     steps=   94 RMS= 0.70813E-02 Markov E=    -120.807542109128     t=      806.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13133 E=    -119.235628401494     steps=  139 RMS= 0.65413E-02 Markov E=    -120.807542109128     t=      806.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13134 E=    -120.149004876466     steps=  100 RMS= 0.45604E-02 Markov E=    -120.807542109128     t=      806.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13135 E=    -119.591984101383     steps=  108 RMS= 0.70025E-02 Markov E=    -120.807542109128     t=      806.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13136 E=    -121.120516490764     steps=   71 RMS= 0.77019E-02 Markov E=    -120.807542109128     t=      806.7
guidesymopt> initial guidesym value for identity orientation=    -20.15772452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43518800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70151527     iterations=    13 aa      1.60158         2.42236         1.36030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58420428     iterations=    19 aa     0.881810        0.270630E-01     1.35957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18731936     iterations=    11 aa     0.452866         2.24851         2.07893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65919964     iterations=    11 aa    -0.982938        -1.12493         2.35628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65919964     iterations=    10 aa     -1.17476       -0.360613         1.43273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38054692     iterations=    13 aa      2.65312       -0.132212        -1.10021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39518623     iterations=     7 aa      1.90952         1.78440        -1.76363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65150172     iterations=    16 aa     -1.06719         1.10692         2.41965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61776919     iterations=    12 aa      2.33151       -0.777662        -1.09237    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69923471     iterations=    11 aa     -2.50518        0.734530        -1.27905    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68750993     iterations=    12 aa     -2.02762        -1.90262        -1.47824    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70151527     iterations=    13 aa    -0.141925        0.953728        -1.41719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58689872     iterations=    15 aa    -0.112889       -0.168926        0.909431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68750993     iterations=     9 aa    -0.952425        0.339729        0.855672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31609039     iterations=     9 aa     0.929219E-01   -0.278945       -0.660693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46000771     iterations=    13 aa      1.56280        0.947720        -1.64182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84696894     iterations=     7 aa    -0.773614        0.541774        -1.42333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49395093     iterations=    10 aa    -0.520559       -0.890341        -2.12802    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69923471     iterations=    14 aa     0.374611        0.863817        0.254576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65919964     iterations=     7 aa      1.48918        -1.40117       -0.306677    
guidesymopt> BEST orientation guidesym value     -20.70151527     for aa      1.601575831         2.422362590         1.360302999     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1205165     RMS=    0.7701935904E-02
guidesymcheck> mean and sd:         0.5214339047        0.4635554825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.6463053658        2.6463053658       -2.8493531129
guidesymcheck> mean and sd:         0.4960256773        0.3907368512 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1124962217        3.9536655024       -3.2291687210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13137 E=    -119.891783899399     steps=  112 RMS= 0.65668E-02 Markov E=    -121.120516490764     t=      806.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13138 E=    -121.123583609286     steps=   81 RMS= 0.67189E-02 Markov E=    -121.120516490764     t=      806.8
guidesymopt> initial guidesym value for identity orientation=    -20.12563149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46229336    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25218793     iterations=     6 aa     0.700690E-01    -2.99343        0.577616E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26259235     iterations=     6 aa     0.978361E-01    -2.04206         2.22612    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63897669     iterations=    10 aa      2.33688       -0.873541        -1.11979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49089151     iterations=    11 aa    -0.391763         1.04315         1.62299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53637688     iterations=    15 aa    -0.525012        -2.28830         1.14309    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46229336     iterations=    10 aa    -0.158971        0.258840        -2.87358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56934506     iterations=    11 aa    -0.685211         1.84827       -0.535520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49089151     iterations=    10 aa     -1.31348        -1.71851       -0.137753    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63897669     iterations=    10 aa     0.810096        -1.06558         2.65083    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65679100     iterations=    16 aa      2.34104        -1.16321        -1.30442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22485797     iterations=    12 aa    -0.803388E-02   -0.307412        -1.38153    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86700685     iterations=    10 aa    -0.305800        0.830178       -0.911210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53637688     iterations=    17 aa    -0.955810        -2.03971        0.928407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63897669     iterations=    17 aa    -0.789824       -0.502644       -0.332619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51325629     iterations=    12 aa     0.892404        -1.37807        0.795732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49365481     iterations=    22 aa      1.14314        -1.03904        -2.45828    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86700685     iterations=    14 aa      1.22575        -1.95400       -0.288232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63897669     iterations=    12 aa    -0.184969       -0.976005         1.17587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19135113     iterations=    10 aa     0.853560         1.80375         1.87726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56934506     iterations=     9 aa    -0.616435        -1.36713        -2.01133    
guidesymopt> BEST orientation guidesym value     -20.86700685     for aa    -0.3058001978        0.8301779730       -0.9112097439     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1235836     RMS=    0.6718873004E-02
guidesymcheck> mean and sd:         0.4222150911        0.2969309109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.3943547315        1.3943547315       -3.2445987903
guidesymcheck> mean and sd:         0.4582251394        0.3569903432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7879343203        3.1822890518       -3.2445987903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13139 E=    -121.121740254412     steps=   52 RMS= 0.64547E-02 Markov E=    -121.123583609286     t=      806.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13140 E=    -121.122353231169     steps=   83 RMS= 0.72131E-02 Markov E=    -121.121740254412     t=      807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13141 E=    -119.643940613360     steps=   97 RMS= 0.74906E-02 Markov E=    -121.122353231169     t=      807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13142 E=    -120.509373959575     steps=   67 RMS= 0.67915E-02 Markov E=    -121.122353231169     t=      807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13143 E=    -121.102415712087     steps=   88 RMS= 0.76333E-02 Markov E=    -121.122353231169     t=      807.1
guidesymopt> initial guidesym value for identity orientation=    -20.23434168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88173119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37976802     iterations=    18 aa      2.58098       -0.191342        0.298402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37976802     iterations=     8 aa    -0.186981        0.621964        -1.56936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46940800     iterations=     9 aa     0.740042E-01    -1.24315         1.56998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47845063     iterations=    16 aa    -0.670724        -1.50574       -0.767473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57836639     iterations=    13 aa    -0.979673E-02     3.04345        0.306348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61396575     iterations=    15 aa     0.641092        -1.06672         2.54065    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57836639     iterations=    17 aa     -3.05713         1.20892        0.249715    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88173119     iterations=     9 aa     0.527504        0.990600        -2.38789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54447987     iterations=    11 aa     -2.21268        -1.49709         1.06935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56438261     iterations=    14 aa     -1.25547        -1.60400        0.230015    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88173119     iterations=     8 aa      2.34899         1.21169         1.13107    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88173119     iterations=    24 aa    -0.180102        0.881988        -1.12975    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88173119     iterations=    13 aa      2.12635       -0.927594        0.364230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47845063     iterations=    17 aa     0.987800        -1.33794        0.860908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61396575     iterations=    16 aa      2.35283       -0.850221        -1.05390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27153654     iterations=     8 aa     0.611452        -2.10818        -1.94332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38726707     iterations=     8 aa    -0.122590        -2.99994        0.469318E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56438261     iterations=    17 aa     -1.05269        -1.76036        0.386329    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88173119     iterations=     9 aa      2.01411        -1.12451        0.264887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57836639     iterations=     9 aa    -0.225701        0.436666E-01    -1.16778    
guidesymopt> BEST orientation guidesym value     -20.88173119     for aa      1.710878783        -1.526184637        0.3896363624E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1024157     RMS=    0.7633286129E-02
guidesymcheck> mean and sd:         0.4404671851        0.3241471095 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4881123037        1.4881123037       -3.7530378020
guidesymcheck> mean and sd:         0.4258734723        0.2909146703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13144 E=    -121.120793582348     steps=   61 RMS= 0.79958E-02 Markov E=    -121.102415712087     t=      807.2
guidesymopt> initial guidesym value for identity orientation=    -20.21205924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50432087    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63206096     iterations=    15 aa     -2.10532        0.205547E-02     1.05651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26909893     iterations=     8 aa     -1.38121        0.676278       -0.949931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60628775     iterations=    16 aa     0.666644         2.21844        0.600759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60628775     iterations=    19 aa    -0.978849        0.272287E-01    -1.36807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60628775     iterations=    16 aa      1.67242         1.49631        0.212992E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50432087     iterations=     8 aa      2.62445        -1.45455       -0.251209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54469044     iterations=    14 aa     -2.19922        0.531869        -1.16829    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87387551     iterations=     8 aa    -0.970549       -0.405700         2.11473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60628775     iterations=    13 aa    -0.665091       -0.602903        0.488790E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60169388     iterations=     6 aa    -0.231472         1.41038         2.47213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50192463     iterations=    16 aa     -1.78078        0.597946         1.75916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60169388     iterations=     9 aa     -2.02196       -0.587046       -0.539329E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32752556     iterations=    13 aa    -0.172454         2.89329       -0.229828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50021754     iterations=     7 aa     -1.64534        -1.53392        0.860409E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38268279     iterations=    10 aa     0.829775       -0.280752         1.15122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32752556     iterations=     9 aa    -0.255643       -0.297346        -2.69901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50021754     iterations=    14 aa     0.990286       -0.442732        -2.00841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60169388     iterations=    18 aa     0.794551        0.705255        0.722739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60628775     iterations=    11 aa      2.20721        0.602312       -0.473049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52159727     iterations=     7 aa     0.877726        0.169821         1.55029    
guidesymopt> BEST orientation guidesym value     -20.87387551     for aa    -0.9705492936       -0.4057001817         2.114729145     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1207936     RMS=    0.7995751709E-02
guidesymcheck> mean and sd:         0.4325867600        0.2998591289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4423807341        0.3229846866 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13145 E=    -120.609645265642     steps=   82 RMS= 0.74403E-02 Markov E=    -121.120793582348     t=      807.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13146 E=    -120.472909104128     steps=  109 RMS= 0.58120E-02 Markov E=    -121.120793582348     t=      807.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13147 E=    -121.121742470247     steps=   56 RMS= 0.73058E-02 Markov E=    -121.120793582348     t=      807.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13148 E=    -120.060041966104     steps=   89 RMS= 0.78545E-02 Markov E=    -121.121742470247     t=      807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13149 E=    -120.115532290442     steps=   96 RMS= 0.55167E-02 Markov E=    -121.121742470247     t=      807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13150 E=    -119.764317267335     steps=   84 RMS= 0.74607E-02 Markov E=    -121.121742470247     t=      807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13151 E=    -119.620110253851     steps=  170 RMS= 0.79951E-02 Markov E=    -121.121742470247     t=      807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13152 E=    -119.735479586404     steps=   71 RMS= 0.62422E-02 Markov E=    -121.121742470247     t=      807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13153 E=    -120.865996880183     steps=   58 RMS= 0.64912E-02 Markov E=    -121.121742470247     t=      807.7
guidesymopt> initial guidesym value for identity orientation=    -20.22143836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36526883    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59939506     iterations=    14 aa    -0.564760       -0.747780        0.499565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51484639     iterations=    16 aa      1.82987        0.687004        -1.89519    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60210095     iterations=    15 aa     0.816276        -1.05066        -2.29878    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65537453     iterations=    10 aa    -0.592011         1.01225         2.63322    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79381066     iterations=    13 aa     -1.56404        -2.27536        -1.27835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97136079     iterations=    13 aa    -0.463257        -1.48973        0.937531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99076085     iterations=    11 aa    -0.668931        0.315747        -1.40266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69816071     iterations=    11 aa     -1.95702        0.497031        0.785559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60210095     iterations=     8 aa     -1.80413         1.61767        -1.20938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55763364     iterations=    20 aa     0.566567        -1.11368         2.05130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55763364     iterations=    11 aa     0.905872        -1.04852         2.45592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55763364     iterations=    12 aa     0.903942         1.94160        0.280441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65537453     iterations=    18 aa     -2.37843       -0.197718       -0.583568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69816071     iterations=    10 aa      1.17551       -0.432162        0.865202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51484639     iterations=    17 aa     0.764257         1.43288       -0.864303    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79381066     iterations=    17 aa     0.510312E-01    -2.42337       -0.834038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59939506     iterations=    16 aa    -0.804604       -0.464284       -0.243058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51484639     iterations=    17 aa     -2.05520        0.190193         2.06749    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79381066     iterations=    24 aa    -0.168212        0.922407        -1.25034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58381143     iterations=    11 aa     -1.72396        -1.10651       -0.205110    
guidesymopt> BEST orientation guidesym value     -20.79381066     for aa     -1.564036621        -2.275356773        -1.278346092     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8659969     RMS=    0.6491184111E-02
guidesymcheck> mean and sd:         0.4501218814        0.3352056617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0322924095        2.0322924095       -3.4581981170
guidesymcheck> mean and sd:         0.4540560611        0.3539334131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1122293334        2.1359833586       -3.3214187457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13154 E=    -120.865446917726     steps=   51 RMS= 0.59816E-02 Markov E=    -120.865996880183     t=      807.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13155 E=    -120.862538844905     steps=   52 RMS= 0.78145E-02 Markov E=    -120.865446917726     t=      807.8
guidesymopt> initial guidesym value for identity orientation=    -20.26056163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57696779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20702551     iterations=     8 aa     -1.54830       -0.501395        0.716180    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90024990     iterations=    12 aa    -0.975154       -0.795892         2.44157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62973186     iterations=    12 aa      1.77241       -0.663402         1.74134    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90024990     iterations=     8 aa      1.63612        -1.48676       -0.806424E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47662613     iterations=    15 aa     -1.46303         1.55567       -0.811337E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63649313     iterations=    13 aa      1.75611        -2.11520        -1.40077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30806091     iterations=    16 aa    -0.610586       -0.236232         1.61725    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90024990     iterations=    11 aa    -0.961922       -0.846102         2.50389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99166356     iterations=    11 aa      2.06333        -1.54635       -0.820412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41765503     iterations=    12 aa    -0.873737E-01   -0.127486        0.622634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66757807     iterations=     8 aa      1.78763         1.19861       -0.390361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57696779     iterations=     9 aa     -2.43218        0.731121       -0.877058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25559241     iterations=    13 aa     0.183030       -0.146595         1.16722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54090738     iterations=    15 aa     -2.18015        0.332075       -0.589410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55325441     iterations=    10 aa     -1.05972        -1.78724        0.394260    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73509741     iterations=    13 aa     -2.17062       -0.435973         1.32730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73509741     iterations=     9 aa      1.41844        0.656212         2.18955    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62973186     iterations=    14 aa      2.05381        0.400605        -2.06609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93771691     iterations=     9 aa      1.26670         1.07752        0.400421E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25490602     iterations=     8 aa      1.72954         1.23939         1.01129    
guidesymopt> BEST orientation guidesym value     -20.90024990     for aa      1.636116116        -1.486760964       -0.8064239289E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8625388     RMS=    0.7814533057E-02
guidesymcheck> mean and sd:         0.4511421239        0.3455631086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5827888801        1.5827888801       -3.4628081958
guidesymcheck> mean and sd:         0.4483041223        0.3719045040 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2165795532        3.3179563906       -3.5919884078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13156 E=    -120.875459697558     steps=   67 RMS= 0.68568E-02 Markov E=    -120.862538844905     t=      807.8
guidesymopt> initial guidesym value for identity orientation=    -20.26147612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33787930    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43546480     iterations=    10 aa     -1.95524        -1.04781       -0.570642    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66788790     iterations=     8 aa    -0.597615        0.866259         2.77090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55634003     iterations=     9 aa    -0.107597E-01   -0.880069        -1.16003    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68168659     iterations=    11 aa     -1.06947       -0.592210         1.78141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48633968     iterations=    16 aa     0.101565        -1.70573        0.448745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66788790     iterations=    11 aa      1.23919        -2.50151         1.02552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55401816     iterations=    32 aa     -1.33191         2.23240        -1.29038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42366997     iterations=     9 aa     -1.01033       -0.771567         1.41186    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72230505     iterations=    12 aa     -1.02769       -0.686185E-01     1.30882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69557663     iterations=    17 aa     -2.19163        0.814398        -1.25226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23556073     iterations=    12 aa    -0.367050        -1.82257       -0.278465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39510950     iterations=    11 aa    -0.470801       -0.156517       -0.800136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57816781     iterations=    13 aa     0.682886         1.45366       -0.783077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33787930     iterations=     8 aa     0.481424        -3.03134        0.641994E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72230505     iterations=    16 aa     -1.03239       -0.100144         1.36326    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68168659     iterations=    16 aa      2.16677        0.356519        0.768845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51676408     iterations=     9 aa     -1.12531         1.58609       -0.137266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39510950     iterations=    14 aa      1.04729         2.47906        0.283303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66788790     iterations=    10 aa     -1.91099         2.22247        -1.10815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66788790     iterations=    18 aa     -2.10206        -1.20922       -0.161274    
guidesymopt> BEST orientation guidesym value     -20.72230505     for aa     -1.027685791       -0.6861846518E-01     1.308817708     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8754597     RMS=    0.6856756458E-02
guidesymcheck> mean and sd:         0.4675380683        0.3590408859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9440874152        1.9440874152       -3.6632565730
guidesymcheck> mean and sd:         0.4971092270        0.4013029018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8265399748        2.2582571128       -3.6153454790
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13157 E=    -120.725210698472     steps=   88 RMS= 0.78374E-02 Markov E=    -120.875459697558     t=      807.9
guidesymopt> initial guidesym value for identity orientation=    -20.13394520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73957835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59960204     iterations=    18 aa     -2.50413        0.806262E-01   -0.640248    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87101484     iterations=    13 aa      2.14875        -1.55095        -1.27269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73957835     iterations=    25 aa     -1.79354        -2.21069        -1.23252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62295277     iterations=    13 aa      2.31619        -1.91178         1.49537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31770080     iterations=    15 aa      2.28701        0.485196        -1.61973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73957835     iterations=    21 aa    -0.128512E-01    0.913612        -1.54893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73957835     iterations=    21 aa    -0.864686       -0.827638         2.75317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73957835     iterations=    22 aa     0.923115        -2.17754       -0.435382    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87101484     iterations=     8 aa     0.491913         2.26528        0.683800    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87101484     iterations=    10 aa     -1.02225        0.157610        -1.60130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47040225     iterations=    11 aa      1.58170        0.544520        -1.56756    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87101484     iterations=    14 aa    -0.380098         2.43110         1.02776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73957835     iterations=    20 aa     0.435790        -2.37831       -0.641238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62295277     iterations=    15 aa     -2.18539       -0.477032       -0.477561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62295277     iterations=    16 aa    -0.591217        -2.21871        0.725927    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87101484     iterations=    12 aa     -2.74948         1.50016         1.44823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56634160     iterations=     7 aa     -2.00675         1.41319        -1.47019    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87101484     iterations=    10 aa     -1.03256        0.457749        -2.07418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61533384     iterations=    17 aa    -0.123891        -1.11712        -1.61510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56086636     iterations=    11 aa     0.443207         1.09298         1.33579    
guidesymopt> BEST orientation guidesym value     -20.87101484     for aa     -1.032562783        0.4577486629        -2.074176354     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7252107     RMS=    0.7837354937E-02
guidesymcheck> mean and sd:         0.4769608549        0.3265328175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6042628311        1.6042628311       -3.1559939065
guidesymcheck> mean and sd:         0.4578308531        0.2805104617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13158 E=    -120.171667158625     steps=   71 RMS= 0.60777E-02 Markov E=    -120.725210698472     t=      808.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13159 E=    -120.768787819435     steps=   62 RMS= 0.59422E-02 Markov E=    -120.725210698472     t=      808.0
guidesymopt> initial guidesym value for identity orientation=    -20.29936265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73883603    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92370383     iterations=    14 aa     0.517338        -2.27505       -0.678101    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99109501     iterations=    12 aa      1.10703         1.90813        0.380201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24053084     iterations=    14 aa     0.188759        -1.99186        0.836407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99109501     iterations=     8 aa      2.29851       -0.210082E-01   -0.787875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60137421     iterations=    20 aa    -0.169365         1.98744       -0.820402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74280666     iterations=    11 aa      1.14055         1.26823        -1.16499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92370383     iterations=    26 aa      2.32435       -0.162865        0.667607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60137421     iterations=    14 aa     -2.14285       -0.433261         1.36263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63615887     iterations=    10 aa     0.749893        0.948495E-01    -1.02200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92370383     iterations=    31 aa     0.337406        -2.33394       -0.756182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73883603     iterations=    13 aa    -0.424046         1.26385         2.11459    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99109501     iterations=    10 aa      1.34347         1.72893        0.229047    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99109501     iterations=    16 aa    -0.219017        -1.00340         1.18844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73883603     iterations=    18 aa      2.48592        -1.65515         1.68152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60137421     iterations=    17 aa     -1.94594        0.463043        0.844221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92370383     iterations=    13 aa    -0.139616        -2.43115       -0.941432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42800670     iterations=     9 aa     0.196428       -0.121327         1.48650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74280666     iterations=    11 aa     -1.74005       -0.765204        -1.76843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30463111     iterations=    12 aa    -0.187807        -2.24883         2.23134    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41552540     iterations=    16 aa     0.893331        0.830283        0.886387    
guidesymopt> BEST orientation guidesym value     -20.99109501     for aa      1.107029684         1.908131080        0.3802012656     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7687878     RMS=    0.5942154333E-02
guidesymcheck> mean and sd:         0.4802724672        0.3586676408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7128279934        1.7128279934       -3.8910513423
guidesymcheck> mean and sd:         0.4820704713        0.3328680346 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13160 E=    -119.785786422936     steps=   81 RMS= 0.71500E-02 Markov E=    -120.768787819435     t=      808.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13161 E=    -120.768416451326     steps=   92 RMS= 0.57302E-02 Markov E=    -120.768787819435     t=      808.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13162 E=    -120.869189056086     steps=   71 RMS= 0.73382E-02 Markov E=    -120.768416451326     t=      808.2
guidesymopt> initial guidesym value for identity orientation=    -20.37347478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69567585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53600618     iterations=     7 aa    -0.129635E-01     1.76191       -0.327319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25822695     iterations=    11 aa      1.31552         2.45252       -0.539253    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80813788     iterations=    12 aa     -2.31537       -0.515989         1.04522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10181480     iterations=     8 aa    -0.847293       -0.349565        -2.28392    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06147942     iterations=    22 aa    -0.691519       -0.690984        0.182879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27134450     iterations=    15 aa     -1.81144       -0.649005        -1.40758    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85816183     iterations=    10 aa    -0.518898        -2.47276        0.686876    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06147942     iterations=    18 aa     -1.06594        0.765422E-01    -1.38280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29735847     iterations=     7 aa     0.661638        -1.73662        -1.63022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69567585     iterations=    13 aa     -2.03716        -1.50478         1.67923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51797951     iterations=     6 aa     0.217381        -1.10315       -0.247764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69567585     iterations=     8 aa      1.13942       -0.427800        0.848199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00615421     iterations=    10 aa     -1.03683       -0.217778         1.65673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27134450     iterations=     8 aa     0.386227        -1.70295        0.700543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87999123     iterations=     6 aa     0.609485        -1.28688         2.15264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98301056     iterations=    12 aa     0.118513        -1.56489        0.891510E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06147942     iterations=    11 aa     -1.35013         2.28704         1.39358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30430468     iterations=     7 aa     0.790306         1.68805         1.43010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43061413     iterations=     8 aa     0.339099       -0.257029         1.93714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30430468     iterations=     9 aa     0.596445        -2.11249        -2.03086    
guidesymopt> BEST orientation guidesym value     -21.06147942     for aa    -0.6915192764       -0.6909839632        0.1828788493     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8691891     RMS=    0.7338216129E-02
guidesymcheck> mean and sd:         0.4844267642        0.3501093986 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5021076934        0.4126625511 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0524289769        3.4752654978       -3.6729704123
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13163 E=    -120.522377361809     steps=   94 RMS= 0.78154E-02 Markov E=    -120.869189056086     t=      808.3
guidesymopt> initial guidesym value for identity orientation=    -20.22170329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29053178    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30545874     iterations=     9 aa     -2.56167        -1.41373       -0.956404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69525928     iterations=    19 aa     -1.76876         1.19923        0.194540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78265841     iterations=     9 aa     0.243696        -1.61420        0.137132    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02786894     iterations=     6 aa      1.99747        -1.56465        -1.38783    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62301974     iterations=    14 aa    -0.267640       -0.326152E-01    -1.09440    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58893372     iterations=    13 aa      2.24109        -2.06095         1.41694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69525928     iterations=    11 aa     -1.03643         1.88633       -0.360261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41652415     iterations=    11 aa     -1.24052        -2.01504        0.833753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34202658     iterations=     9 aa    -0.646706        -1.56825       -0.245412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24159532     iterations=    14 aa     0.846353         2.94291        0.853620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29053178     iterations=    10 aa     -1.04700        -2.16304       -0.814298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32469827     iterations=    14 aa     -1.00980       -0.808882         1.27488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32469827     iterations=     8 aa     -1.18667        0.122241       -0.798883E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26740577     iterations=    10 aa     -1.40851       -0.191793        0.400603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04988624     iterations=    17 aa     0.949110        -2.02892         2.11226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26740577     iterations=    19 aa     0.636445        -1.95732        -1.59768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69525928     iterations=    17 aa     0.521056         2.32560        -1.13068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30545874     iterations=    16 aa     0.864910        0.410468        -2.91133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67392777     iterations=     7 aa      1.16566       -0.448012        -1.90427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69525928     iterations=    15 aa     0.973787         1.31279         2.93159    
guidesymopt> BEST orientation guidesym value     -21.02786894     for aa      1.997474659        -1.564651289        -1.387825126     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5223774     RMS=    0.7815444247E-02
guidesymcheck> mean and sd:         0.4850115876        0.4328175458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0577859521        2.0577859521       -3.5589269526
guidesymcheck> mean and sd:         0.4748098957        0.4096543207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9477724600        2.0709063505       -3.6886333065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13164 E=    -120.662573744805     steps=   78 RMS= 0.71392E-02 Markov E=    -120.522377361809     t=      808.4
guidesymopt> initial guidesym value for identity orientation=    -20.49262045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81282565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50823869     iterations=    13 aa     0.540931         2.02608         2.08815    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81568109     iterations=    19 aa     -1.96364        0.418718         1.88914    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09984862     iterations=    11 aa    -0.821538       -0.288342       -0.792540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81568109     iterations=    11 aa     0.444248         1.55665       -0.535333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58028870     iterations=     7 aa     -1.41055        -2.04862       -0.917201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32420014     iterations=     7 aa     -1.56699        0.285291         1.49755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01216225     iterations=    18 aa     -1.58413        -1.52299        0.100224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81282565     iterations=    17 aa    -0.834256         2.91896        0.235307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01216225     iterations=    13 aa    -0.369201E-01     1.08521         1.69902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08108367     iterations=    11 aa      2.25879       -0.192892E-01   -0.783943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81568109     iterations=    17 aa     0.336900         1.57397       -0.431694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67256920     iterations=    12 aa     -1.59228         1.94415        -1.16736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83429253     iterations=     7 aa     0.262711         2.03024       -0.460946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04991838     iterations=    20 aa    -0.369288         3.59123         1.32795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81282565     iterations=    15 aa     0.116172       -0.208880         2.47288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01216225     iterations=    12 aa     0.917701        -2.40318         1.25283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81282565     iterations=    15 aa     0.386055E-02   -0.200702         1.50038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51086722     iterations=    20 aa      1.05928         1.85533         1.09853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81568109     iterations=    11 aa     0.815344        -1.37259        0.737901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08108367     iterations=    12 aa    -0.429300       -0.932580        0.829604    
guidesymopt> BEST orientation guidesym value     -21.09984862     for aa    -0.8215378772       -0.2883423668       -0.7925403962     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6625737     RMS=    0.7139234792E-02
guidesymcheck> mean and sd:         0.4434433185        0.3136794210 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4742457959        0.3608821779 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5883299606        2.1996025557       -3.5520256465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13165 E=    -120.662747425045     steps=   59 RMS= 0.60365E-02 Markov E=    -120.662573744805     t=      808.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13166 E=    -120.670007795940     steps=   66 RMS= 0.71153E-02 Markov E=    -120.662747425045     t=      808.5
guidesymopt> initial guidesym value for identity orientation=    -20.47083882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75372000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44849240     iterations=    22 aa      1.06368        -1.51125       -0.206107    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96011516     iterations=    12 aa     0.875920E-01    -2.40467        0.962620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74502982     iterations=    10 aa     0.992380       -0.717841         1.30614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42262104     iterations=     6 aa     0.856738         1.44542       -0.460524    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96011516     iterations=    10 aa      1.00226        0.454682E-02    -1.25676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50496852     iterations=    10 aa      1.97469       -0.208262       -0.388613    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12793410     iterations=     9 aa      1.84475         1.35976       -0.117094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75372000     iterations=    14 aa     -3.05501        -1.23968        0.108150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44849240     iterations=     8 aa     0.388795        -1.87527       -0.767643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06663316     iterations=    12 aa    -0.293747        0.987030        -1.02627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75208174     iterations=    11 aa      2.62486        -1.40313       -0.546363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30751527     iterations=    16 aa      1.56646       -0.852520        -2.58724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73162900     iterations=    22 aa    -0.423674        -1.20791        -2.13708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48494472     iterations=     9 aa      1.31407         1.16838         1.32951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06663316     iterations=    15 aa    -0.101803        -2.34550       -0.975957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70177556     iterations=    14 aa    -0.450118        -1.47958       -0.551743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28443679     iterations=    10 aa     0.403955        -1.69093       -0.353942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62514089     iterations=     8 aa     -2.35614         1.74935        0.279626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30751527     iterations=     4 aa     0.343423E-01    -1.99620        0.678005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62514089     iterations=     7 aa     0.965345         2.73191       -0.188969    
guidesymopt> BEST orientation guidesym value     -21.12793410     for aa      1.844750479         1.359760690       -0.1170936863     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6700078     RMS=    0.7115300512E-02
guidesymcheck> mean and sd:         0.4663417132        0.3695387882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6389715996        1.6389715996       -3.5654502067
guidesymcheck> mean and sd:         0.4214964937        0.2941510276 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13167 E=    -119.423741672157     steps=   80 RMS= 0.73512E-02 Markov E=    -120.670007795940     t=      808.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13168 E=    -119.017460903487     steps=  114 RMS= 0.75350E-02 Markov E=    -120.670007795940     t=      808.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13169 E=    -119.679020963524     steps=   81 RMS= 0.71865E-02 Markov E=    -120.670007795940     t=      808.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13170 E=    -120.146338055608     steps=   85 RMS= 0.57402E-02 Markov E=    -120.670007795940     t=      808.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13171 E=    -119.576736214747     steps=  100 RMS= 0.71877E-02 Markov E=    -120.670007795940     t=      808.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13172 E=    -119.719461569166     steps=   94 RMS= 0.72492E-02 Markov E=    -120.670007795940     t=      808.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13173 E=    -119.883012697585     steps=   75 RMS= 0.55861E-02 Markov E=    -120.670007795940     t=      808.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13174 E=    -120.671831519109     steps=   52 RMS= 0.60915E-02 Markov E=    -120.670007795940     t=      808.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13175 E=    -119.520760676066     steps=  124 RMS= 0.66237E-02 Markov E=    -120.671831519109     t=      809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13176 E=    -118.829294135304     steps=   76 RMS= 0.74593E-02 Markov E=    -120.671831519109     t=      809.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13177 E=    -120.124523501364     steps=   91 RMS= 0.75512E-02 Markov E=    -120.671831519109     t=      809.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13178 E=    -120.581002126713     steps=  102 RMS= 0.49719E-02 Markov E=    -120.671831519109     t=      809.2
guidesymopt> initial guidesym value for identity orientation=    -20.48526880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01565252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54320982     iterations=    10 aa     -1.24177       -0.952829         1.76134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71917037     iterations=    11 aa      1.30208       -0.188078E-01     1.62925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80517517     iterations=     8 aa      2.05631        0.478450        -2.00307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49262219     iterations=    27 aa     -1.26737        0.407262       -0.358774    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06924636     iterations=    13 aa     -2.27948         1.03069        -1.14482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71154571     iterations=     7 aa      1.68373         2.18999        0.870310E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50913384     iterations=    10 aa     -1.56039        0.844062E-01    0.120186    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06924636     iterations=    13 aa    -0.634529        -2.19169        0.639730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53103020     iterations=     7 aa     -1.69459        0.376706E-01    0.110149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05097880     iterations=    11 aa    -0.577883       -0.593856        0.754614E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80517517     iterations=    16 aa     -1.30356         1.16482         1.18315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71917037     iterations=    10 aa     0.686992       -0.908978        0.362197E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50913384     iterations=     8 aa    -0.696370        -1.88997         1.98292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49262219     iterations=    14 aa      1.82099        0.132813        0.243783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39285820     iterations=    10 aa    -0.234098         2.48143         1.66771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83849049     iterations=    28 aa     -1.04701         1.92405       -0.437830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01565252     iterations=    11 aa     -1.09519       -0.399707         2.11579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65047055     iterations=    15 aa     -1.17676        -2.04219       -0.916521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05097880     iterations=    15 aa     0.891384         2.16930        0.388202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71917037     iterations=     9 aa      1.08874       -0.478349        0.938622    
guidesymopt> BEST orientation guidesym value     -21.06924636     for aa     -2.279482981         1.030694201        -1.144815801     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5810021     RMS=    0.4971941967E-02
guidesymcheck> mean and sd:         0.4081757894        0.2929163365 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7619248840        1.7619248840       -3.6925721575
guidesymcheck> mean and sd:         0.4410469287        0.3412642614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9044296916        3.6663545756       -3.6925721575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13179 E=    -120.593419343697     steps=   88 RMS= 0.68305E-02 Markov E=    -120.581002126713     t=      809.3
guidesymopt> initial guidesym value for identity orientation=    -20.39786719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07921188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53911990     iterations=    15 aa     0.701286E-01   -0.558994E-01     1.29065    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07921188     iterations=     8 aa     0.837101         1.07711        -2.61951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32941904     iterations=    12 aa     -2.58211        -1.58004        0.398593    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53509317     iterations=    18 aa     -1.06103         1.31424        -1.10465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34425623     iterations=     7 aa     -2.12975       -0.448331        -1.66221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30104572     iterations=     9 aa      1.68317        0.939461        -2.41975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53509317     iterations=    11 aa     -1.29096        -1.21780         1.41983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32941904     iterations=     7 aa     0.274641       -0.753613E-01    0.849597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84527722     iterations=    12 aa      1.05440        0.706406         2.32205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87954335     iterations=    14 aa    -0.953108        -1.19742        -2.21315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74873985     iterations=    10 aa     0.988985       -0.970721         2.32417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35203832     iterations=     6 aa      1.39436        -2.16601       -0.176996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84527722     iterations=     7 aa     0.916426         1.18051         2.84329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34425623     iterations=    10 aa      2.19140       -0.660820         1.81603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74873985     iterations=    16 aa      1.54936         1.43932       -0.358886    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12080389     iterations=    15 aa    -0.428397E-01    -2.35355        0.927895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57078852     iterations=    11 aa    -0.115927         1.39341        -2.08224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57078852     iterations=     6 aa    -0.810133        -1.18904         2.19724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07921188     iterations=     8 aa      2.24604       -0.343836        0.678634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46480040     iterations=    10 aa      1.26659       -0.845319         1.58980    
guidesymopt> BEST orientation guidesym value     -21.12080389     for aa    -0.4283970915E-01    -2.353554289        0.9278946208     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5934193     RMS=    0.6830493868E-02
guidesymcheck> mean and sd:         0.4278610865        0.3240018758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.5199966067        1.5199966067       -3.7619729768
guidesymcheck> mean and sd:         0.4338741808        0.3489808754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.1180092199        3.4071917509       -3.6641567772
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13180 E=    -120.594351484988     steps=   53 RMS= 0.57647E-02 Markov E=    -120.593419343697     t=      809.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13181 E=    -120.300804749006     steps=   90 RMS= 0.70416E-02 Markov E=    -120.594351484988     t=      809.4
guidesymopt> initial guidesym value for identity orientation=    -20.61206966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64652753    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74445715     iterations=     7 aa      1.50689        -1.70876        0.375037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59639445     iterations=     9 aa    -0.591231         1.74542        0.433109    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19536635     iterations=     9 aa      2.33812        0.228576        0.906863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15404932     iterations=    11 aa     0.482818        -2.37625         1.10772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45085819     iterations=    10 aa      1.63020         1.10954        0.193064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15404932     iterations=    11 aa     0.539427        0.822327        0.480835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97470909     iterations=    10 aa    -0.500304       -0.733861        0.382452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04833353     iterations=    14 aa     -1.81784         1.14189        0.207274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49291276     iterations=    11 aa      1.27506         2.04711         1.85512    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19536635     iterations=     9 aa      2.31848        0.393894E-01    0.827845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15404932     iterations=    16 aa      2.58260        -1.60111         1.54137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04833353     iterations=    16 aa     -2.10609        0.595305        0.534897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75784388     iterations=     9 aa      1.31380         2.44856        0.155285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97470909     iterations=    14 aa      2.40973       -0.148542       -0.840669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67122592     iterations=    13 aa    -0.108621         2.26005         2.39257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97470909     iterations=    14 aa     0.292769        -1.02663         1.99496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07694159     iterations=     7 aa     -2.17723        0.415095E-01     1.10956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60932373     iterations=    15 aa      2.02009       -0.235975        0.199578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04833353     iterations=     7 aa     -1.93848        0.947988        0.330269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84364952     iterations=     5 aa      1.87165       -0.341648         1.87240    
guidesymopt> BEST orientation guidesym value     -21.19536635     for aa      2.338122209        0.2285759389        0.9068630909     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3008047     RMS=    0.7041592723E-02
guidesymcheck> mean and sd:         0.4158893727        0.2824000754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5674183327        1.5674183327       -3.4184411940
guidesymcheck> mean and sd:         0.4076649255        0.2488551164 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13182 E=    -119.757682541030     steps=   99 RMS= 0.77846E-02 Markov E=    -120.300804749006     t=      809.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13183 E=    -120.348518322494     steps=   82 RMS= 0.57081E-02 Markov E=    -120.300804749006     t=      809.5
guidesymopt> initial guidesym value for identity orientation=    -20.64373948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06034589    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22331263     iterations=     8 aa      1.84965        -1.12468        0.179761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44727820     iterations=    10 aa    -0.950421       -0.353926E-01     2.64128    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22331263     iterations=    18 aa      2.29113        0.684248         1.07097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56748891     iterations=    17 aa     -1.96677        0.718775         1.88144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81137565     iterations=    19 aa     -2.11139       -0.423278        -1.97199    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22331263     iterations=    11 aa      2.07760       -0.698079        0.432722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81137565     iterations=     7 aa      1.63162        0.784753        -1.78615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48635165     iterations=    14 aa     -1.57160       -0.107737        -1.32065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42421406     iterations=     7 aa    -0.184020         1.22697         2.73534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63905639     iterations=    17 aa    -0.344155        0.144485E-01    -1.64871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48265484     iterations=    12 aa     -1.62895        -1.13984         1.20314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48265484     iterations=    12 aa     -1.20336        -1.84733         1.65473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06034589     iterations=    21 aa     0.740475       -0.694625        0.106207    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22331263     iterations=     9 aa     0.911625        -2.00641       -0.504371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49786282     iterations=     9 aa     -1.26574         2.13941       -0.894290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33760007     iterations=    10 aa      1.33109         1.11067       -0.794480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10130300     iterations=    15 aa    -0.322988         2.03256       -0.636586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68024474     iterations=    13 aa    -0.399076E-01   -0.240956E-01    -1.43041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77330496     iterations=    17 aa    -0.880771       -0.240732       -0.987737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02615754     iterations=    22 aa     -1.96380         1.87091        -1.45045    
guidesymopt> BEST orientation guidesym value     -21.22331263     for aa      2.291131935        0.6842479870         1.070974672     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3485183     RMS=    0.5708104031E-02
guidesymcheck> mean and sd:         0.3991308671        0.2768539888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.2905969684        1.2905969684       -3.4380475700
guidesymcheck> mean and sd:         0.4126123948        0.2895906919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.2857590442        1.6465072631       -2.8887149258
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13184 E=    -119.440090767813     steps=   70 RMS= 0.78067E-02 Markov E=    -120.348518322494     t=      809.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13185 E=    -119.975236327764     steps=   69 RMS= 0.66381E-02 Markov E=    -120.348518322494     t=      809.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13186 E=    -119.496263338319     steps=  118 RMS= 0.61467E-02 Markov E=    -120.348518322494     t=      809.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13187 E=    -118.683272967694     steps=  102 RMS= 0.69151E-02 Markov E=    -120.348518322494     t=      809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13188 E=    -120.147897561870     steps=  104 RMS= 0.69754E-02 Markov E=    -120.348518322494     t=      809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13189 E=    -120.347964873797     steps=   56 RMS= 0.78724E-02 Markov E=    -120.348518322494     t=      809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13190 E=    -119.428368194455     steps=   91 RMS= 0.74238E-02 Markov E=    -120.347964873797     t=      809.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13191 E=    -120.344243997637     steps=   55 RMS= 0.77434E-02 Markov E=    -120.347964873797     t=      809.9
guidesymopt> initial guidesym value for identity orientation=    -20.64152384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06079213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24184968     iterations=     7 aa    -0.124431         1.06914        -1.36000    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24184968     iterations=     7 aa      2.28338        0.875770E-01    0.834212    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24184968     iterations=     8 aa     -1.06306       -0.799559         2.41821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39497866     iterations=    11 aa    -0.366507       -0.695826        -1.27271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52880280     iterations=     7 aa     0.618486         1.81559         1.97775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10000600     iterations=    19 aa     -1.47874         2.55771        -1.54567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40845209     iterations=    13 aa      1.33440        -1.20323        0.351492E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59044517     iterations=    10 aa     -1.21762        0.597317         2.62888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91491039     iterations=    10 aa      1.00462         1.75805        0.419770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88713406     iterations=    17 aa    -0.136137        -1.06803        0.737060    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24184968     iterations=     7 aa     0.723682         1.16509        -2.52343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54553658     iterations=     7 aa    -0.861857        -2.81870         1.16041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52880280     iterations=    16 aa    -0.355554         2.05815        -1.90134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79360877     iterations=    14 aa      2.27080        0.564489       -0.553264    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24184968     iterations=    15 aa     -1.02999        0.135731         1.05648    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24184968     iterations=    13 aa     -1.10535       -0.271855         1.72376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06079213     iterations=     9 aa      1.13077         2.05404        -1.37032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44649732     iterations=     5 aa      1.62715         1.10774        0.469672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92896184     iterations=    14 aa     0.889919       -0.331942        -2.30790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88713406     iterations=    14 aa      1.37779         1.58448       -0.219416    
guidesymopt> BEST orientation guidesym value     -21.24184968     for aa      2.283376810        0.8757696759E-01    0.8342124969     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3442440     RMS=    0.7743414374E-02
guidesymcheck> mean and sd:         0.3970182564        0.2819709994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4850389144        1.4850389144       -3.4239787743
guidesymcheck> mean and sd:         0.4071661325        0.2829751934 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13192 E=    -120.348108093989     steps=   90 RMS= 0.64272E-02 Markov E=    -120.344243997637     t=      810.0
guidesymopt> initial guidesym value for identity orientation=    -20.62406501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06061102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56882072     iterations=    10 aa    -0.391640        -3.04476         1.18723    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23967122     iterations=    11 aa    -0.137090         1.06356        -1.34513    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23967122     iterations=    13 aa     -1.03050        0.126019         1.06686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77235126     iterations=     9 aa     0.866003       -0.957895         2.78142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45398216     iterations=    18 aa    -0.491273        0.526919         1.01002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73695548     iterations=    11 aa      2.51797       -0.258430        -2.37666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50133266     iterations=     5 aa     0.526886        -1.74102         2.05676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39305862     iterations=     8 aa     0.859721         1.53086        -2.13994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73695548     iterations=     9 aa      2.09532        0.977545E-01     2.16169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04293516     iterations=     8 aa     -2.29264        0.555204E-01   -0.834083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93651240     iterations=     8 aa     0.357411        -2.54383        0.735859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45398216     iterations=    15 aa    -0.844029        0.167602         2.19147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45398216     iterations=     8 aa     0.758098        -2.33461        0.794168E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51617878     iterations=     9 aa    -0.459381         2.00155        -1.85014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75282616     iterations=    11 aa     -1.50651         1.43409        0.508856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93651240     iterations=    11 aa    -0.402332        0.819831         2.21856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85884088     iterations=    13 aa     -1.08152       -0.335707        -1.32270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06061102     iterations=    13 aa    -0.118505         2.08520       -0.761388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53475742     iterations=     9 aa      1.23437       -0.177328       -0.936723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94468434     iterations=    12 aa    -0.395950        -1.12353        0.876582    
guidesymopt> BEST orientation guidesym value     -21.23967122     for aa     -1.030496265        0.1260194752         1.066856654     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3481081     RMS=    0.6427238640E-02
guidesymcheck> mean and sd:         0.4120109193        0.2836888824 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4016246948        0.2791457082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4415531501        1.7084520844       -3.4378424073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13193 E=    -118.905650418928     steps=   94 RMS= 0.71009E-02 Markov E=    -120.348108093989     t=      810.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13194 E=    -119.700288536398     steps=  105 RMS= 0.68575E-02 Markov E=    -120.348108093989     t=      810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13195 E=    -120.140822005594     steps=  110 RMS= 0.70824E-02 Markov E=    -120.348108093989     t=      810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13196 E=    -119.871036040009     steps=  198 RMS= 0.60495E-02 Markov E=    -120.348108093989     t=      810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13197 E=    -120.349136637624     steps=   57 RMS= 0.63481E-02 Markov E=    -120.348108093989     t=      810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13198 E=    -119.560705081934     steps=   75 RMS= 0.54564E-02 Markov E=    -120.349136637624     t=      810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13199 E=    -119.652785154819     steps=  131 RMS= 0.60023E-02 Markov E=    -120.349136637624     t=      810.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13200 E=    -120.381935466501     steps=   92 RMS= 0.76105E-02 Markov E=    -120.349136637624     t=      810.6
guidesymopt> initial guidesym value for identity orientation=    -20.54333417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89963652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89058079     iterations=     9 aa    -0.464954        -2.60685        -1.08918    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97919905     iterations=    17 aa      1.75778         1.22288       -0.486148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42264236     iterations=    10 aa     -1.25627         1.27016        -2.05545    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38264860     iterations=    13 aa     -1.16497        0.837761       -0.851061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50316273     iterations=    10 aa     -1.82949        0.335435        0.137242    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03888903     iterations=    32 aa     -2.16948         1.37100        -1.30244    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03888903     iterations=    23 aa     0.804062        -2.36546         1.21972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57492916     iterations=    10 aa     0.386577         2.74585         1.74431    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03888903     iterations=     5 aa     0.907753        0.390505       -0.580643    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17195589     iterations=    15 aa     0.558241        -2.18225       -0.692162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84781532     iterations=    21 aa      1.94878        0.447525        -2.08086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56562348     iterations=    16 aa      3.03030       -0.934295       -0.293136E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56562348     iterations=    16 aa     0.219623E-01   -0.271369E-01   -0.663308E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03888903     iterations=    12 aa      2.79215        -1.41771         1.53866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42062063     iterations=    11 aa     -1.45159       -0.689213        0.307654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97919905     iterations=    12 aa      1.44639         1.53912       -0.239627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45452480     iterations=     7 aa     -1.24997        0.640507        0.542896E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57492916     iterations=    13 aa     0.189089        -2.37762        -1.42323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56562348     iterations=    10 aa     0.142491E-01   -0.324409E-01   -0.599343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34539631     iterations=     6 aa      3.02482       -0.288779        0.801122    
guidesymopt> BEST orientation guidesym value     -21.17195589     for aa     0.5582408715        -2.182252410       -0.6921621288     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3819355     RMS=    0.7610542204E-02
guidesymcheck> mean and sd:         0.4261914964        0.3004369267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4567333941        1.4567333941       -3.4027417266
guidesymcheck> mean and sd:         0.4199100517        0.2851932407 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13201 E=    -120.624370755608     steps=   93 RMS= 0.76585E-02 Markov E=    -120.381935466501     t=      810.6
guidesymopt> initial guidesym value for identity orientation=    -20.05273498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00080311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56760204     iterations=    12 aa      1.07441       -0.452019        -2.11028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26361249     iterations=    10 aa     -2.92050         1.12753        0.228751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26361249     iterations=    13 aa     -2.99518        0.942168        0.229228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56760204     iterations=    11 aa     0.378018        0.884316        0.750996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55010572     iterations=    12 aa      2.24841        -1.48489        -1.25345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15675866     iterations=    14 aa      1.39878       -0.602064       -0.464497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15983342     iterations=    13 aa     0.807006       -0.246864       -0.896397    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00080311     iterations=    14 aa    -0.969229        -2.36559        -1.26263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56760204     iterations=    20 aa     0.649053        -1.74402        -3.38038    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46742870     iterations=    10 aa    -0.258655        -1.05715        0.579128    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07534549     iterations=    11 aa      1.21841         1.20220       -0.860925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08618947     iterations=    11 aa      1.26174        -1.65436       -0.824099    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00080311     iterations=     8 aa     0.162712         1.11718        -1.83546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55502301     iterations=    13 aa     -2.42130         1.24729        -1.09321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55502301     iterations=    14 aa     0.833008        -2.46638        0.952987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26361249     iterations=     8 aa      2.53348         1.64749       -0.132592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13716997     iterations=    10 aa      2.35702         1.33267        -1.00928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26361249     iterations=    13 aa    -0.329339         2.99122        0.976212E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09728853     iterations=    11 aa     0.216548       -0.578040         3.04440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43133935     iterations=    20 aa     0.617255        -1.32524         2.28695    
guidesymopt> BEST orientation guidesym value     -21.00080311     for aa     0.1627116953         1.117182362        -1.835463526     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6243708     RMS=    0.7658472435E-02
guidesymcheck> mean and sd:         0.3721472906        0.2553429608 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4050232890        0.3172684215 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3652190798        1.9141854433       -3.1447966029
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13202 E=    -119.833737796119     steps=   73 RMS= 0.53261E-02 Markov E=    -120.624370755608     t=      810.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13203 E=    -120.624527762098     steps=   67 RMS= 0.71679E-02 Markov E=    -120.624370755608     t=      810.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13204 E=    -119.609044325249     steps=  100 RMS= 0.66422E-02 Markov E=    -120.624527762098     t=      810.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13205 E=    -120.072585344455     steps=   86 RMS= 0.74854E-02 Markov E=    -120.624527762098     t=      810.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13206 E=    -120.553065130857     steps=  142 RMS= 0.79384E-02 Markov E=    -120.624527762098     t=      811.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13207 E=    -120.760921933321     steps=  137 RMS= 0.72219E-02 Markov E=    -120.624527762098     t=      811.0
guidesymopt> initial guidesym value for identity orientation=    -20.00925462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22135768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88578326     iterations=     9 aa    -0.911101        -1.02445         1.03900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95272531     iterations=     7 aa      1.24089        -1.39820       -0.494365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21805173     iterations=    10 aa    -0.785956       -0.498908       -0.477621    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26524113     iterations=    12 aa     -1.41331        -1.15103        -1.44655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20629107     iterations=    10 aa     0.678373         1.11838       -0.401536    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52134172     iterations=    10 aa    -0.397442        0.951141         2.22073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01799339     iterations=    11 aa     -1.24886        0.376129        -1.28534    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82354661     iterations=     6 aa     -1.11743       -0.470924         2.28029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37133828     iterations=    20 aa     0.143031        -1.12315       -0.721651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33406479     iterations=    14 aa     -1.26712        -1.66681        0.581746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10861388     iterations=     9 aa    -0.305565         3.00905        0.960912E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82354661     iterations=    13 aa    -0.141055        0.975541        -1.05095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01799339     iterations=    16 aa     -1.07896       -0.525892        0.103125E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88872731     iterations=     9 aa     -1.97480        -1.25544        -1.36028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88872731     iterations=     7 aa      1.06991        -1.74489        0.503667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37035540     iterations=     7 aa     -1.00502       -0.918213        -1.98824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10861388     iterations=    18 aa      1.52007        -2.83864       -0.165514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33406479     iterations=    11 aa     0.904359E-02    -2.35163         1.29956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10861388     iterations=    21 aa     -2.72898        -1.76203        0.120462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52134172     iterations=    15 aa     -1.46100         2.74498        -1.28665    
guidesymopt> BEST orientation guidesym value     -20.82354661     for aa     -1.117430728       -0.4709242289         2.280286463     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7609219     RMS=    0.7221866972E-02
guidesymcheck> mean and sd:         0.3924100354        0.2777370061 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4157611526        0.3169722183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4888643324        1.9025847544       -3.5056316763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13208 E=    -119.980775503728     steps=  152 RMS= 0.73330E-02 Markov E=    -120.760921933321     t=      811.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13209 E=    -120.043539519461     steps=   88 RMS= 0.52509E-02 Markov E=    -120.760921933321     t=      811.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13210 E=    -120.107978019087     steps=   63 RMS= 0.76508E-02 Markov E=    -120.760921933321     t=      811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13211 E=    -119.813715252508     steps=  127 RMS= 0.65426E-02 Markov E=    -120.760921933321     t=      811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13212 E=    -119.539030127011     steps=  127 RMS= 0.71276E-02 Markov E=    -120.760921933321     t=      811.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13213 E=    -120.696625344411     steps=  101 RMS= 0.59856E-02 Markov E=    -120.760921933321     t=      811.5
guidesymopt> initial guidesym value for identity orientation=    -19.88782917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02537893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81345569     iterations=     7 aa    -0.246758         2.96355        0.656597    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.02537893     iterations=    13 aa     0.221925       -0.139626         2.68983    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69586708     iterations=    15 aa     0.523010        -2.20258       -0.533017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02537893     iterations=    14 aa     0.624666E-01   -0.193978         1.30108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11390873     iterations=     9 aa     -2.00295       -0.421744       -0.286082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81345569     iterations=    12 aa      2.65473       -0.701812       -0.330557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91838099     iterations=    10 aa    -0.762808        -2.53491        -1.70233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59330190     iterations=     9 aa     -2.37325       -0.741805        -1.04825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11390873     iterations=     8 aa    -0.649219E-01     1.37814         2.06685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32980527     iterations=    16 aa     0.534174E-01    0.955199         1.44864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00140685     iterations=    11 aa    -0.644318         1.22778         1.29372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32980527     iterations=    21 aa     -2.42306        0.371265       -0.882172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81345569     iterations=    12 aa      2.24530         1.51746        0.176288    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69586708     iterations=     8 aa      2.34361         1.16942         1.27276    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69586708     iterations=    16 aa      1.99549        -1.02223        0.414441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02537893     iterations=    20 aa     0.274765E-01   -0.195231        0.958807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01617501     iterations=     7 aa      1.06815        -1.18237        -1.06870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24405533     iterations=    12 aa     0.961571         1.93632       -0.958541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63823701     iterations=     9 aa    -0.659306         2.09998        -1.22845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99938235     iterations=    10 aa      1.46403         1.37253        0.148730    
guidesymopt> BEST orientation guidesym value     -20.69586708     for aa     0.5230100921        -2.202582701       -0.5330172200     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6966253     RMS=    0.5985553903E-02
guidesymcheck> mean and sd:         0.4478677549        0.3761448015 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6428502686        1.6428502686       -3.4840921095
       4        1.6805723470        1.6805723470       -3.5148636295
guidesymcheck> suggest replacing atom        4 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13214 E=     -119.5941246702 steps=   99 RMS= 0.64014E-02                               t=      811.6
guidesymcheck> suggest replacing atom       28 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13215 E=     -120.4837030652 steps=  117 RMS= 0.56301E-02                               t=      811.6
guidesymcheck> mean and sd:         0.4244429542        0.3288215631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13216 E=    -119.583736893476     steps=   78 RMS= 0.78075E-02 Markov E=    -120.696625344411     t=      811.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13217 E=    -119.448645599744     steps=   88 RMS= 0.75024E-02 Markov E=    -120.696625344411     t=      811.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13218 E=    -120.484293957413     steps=  105 RMS= 0.68812E-02 Markov E=    -120.696625344411     t=      811.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13219 E=    -120.303757182116     steps=   64 RMS= 0.56314E-02 Markov E=    -120.696625344411     t=      811.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13220 E=    -120.659369016092     steps=  106 RMS= 0.71651E-02 Markov E=    -120.696625344411     t=      811.9
guidesymopt> initial guidesym value for identity orientation=    -19.71033958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25766927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86372523     iterations=     7 aa    -0.217620         1.36481        -1.93249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59523396     iterations=    17 aa      1.87647        0.333865       -0.349777    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76876454     iterations=    19 aa    -0.206012E-01     2.92429        0.221592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96903200     iterations=    12 aa     -1.21229        0.817288E-01    -1.80777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72900288     iterations=     7 aa    -0.937157         2.59177        0.780240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76876454     iterations=    15 aa    -0.882475E-01   -0.245536        0.542081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84358795     iterations=    11 aa      2.67616       -0.315070         1.98114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68508035     iterations=     4 aa     -1.29701        -1.65420        -1.55943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96903200     iterations=    15 aa     -1.24860        0.965091        -2.77379    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54484825     iterations=     9 aa      1.67709        -1.44605        0.125272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01630567     iterations=    10 aa      2.15280         1.46298        -1.61778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01630567     iterations=    16 aa     -2.33012       -0.182738         1.31420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68508035     iterations=    16 aa      1.33108        -1.21639        0.499832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.52325322     iterations=     7 aa     -1.15768       -0.361852        -2.00863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03285647     iterations=    15 aa     -2.26469        -1.07387         1.25957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96903200     iterations=    11 aa      1.55312         1.43722       -0.232827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.35636981     iterations=     5 aa    -0.973912         2.11498        -1.17571    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54484825     iterations=    11 aa     0.264863        -2.28657       -0.681233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55180812     iterations=     8 aa     0.379135         1.96313         1.58319    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54484825     iterations=    13 aa    -0.219209        0.945236       -0.958242    
guidesymopt> BEST orientation guidesym value     -20.54484825     for aa     0.2648627181        -2.286573640       -0.6812325584     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6593690     RMS=    0.7165136048E-02
guidesymcheck> mean and sd:         0.4241736697        0.3230110180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5932902580        1.5932902580       -3.3787129097
guidesymcheck> mean and sd:         0.4350259678        0.3389509451 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5152747209        2.7140679591       -3.0493514850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13221 E=    -120.152356072844     steps=  112 RMS= 0.64173E-02 Markov E=    -120.659369016092     t=      812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13222 E=    -119.663100175431     steps=   87 RMS= 0.77359E-02 Markov E=    -120.659369016092     t=      812.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13223 E=    -119.710437941370     steps=  172 RMS= 0.69678E-02 Markov E=    -120.659369016092     t=      812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13224 E=    -118.674127140995     steps=  138 RMS= 0.65209E-02 Markov E=    -120.659369016092     t=      812.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13225 E=    -120.783290640917     steps=   97 RMS= 0.65584E-02 Markov E=    -120.659369016092     t=      812.3
guidesymopt> initial guidesym value for identity orientation=    -19.58402587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55280877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55280877     iterations=    13 aa     0.184050E-01     1.01486        -1.30855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15940913     iterations=    14 aa     0.930661        0.480235E-01    -1.32850    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55280877     iterations=     9 aa     0.609142         1.03103        -2.22756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61103028     iterations=     9 aa    -0.390214       -0.748787         1.64598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15940913     iterations=    13 aa     0.589665        0.625333        0.967105E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01731711     iterations=    11 aa     0.983331        0.629514        0.216034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15940913     iterations=     9 aa     0.630683        0.583463       -0.312306E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85119750     iterations=     8 aa     0.212706         1.54896        -2.40732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98869597     iterations=     8 aa      1.34007         1.66827       -0.595559E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98869597     iterations=     9 aa      1.76115         1.25638       -0.378694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98869597     iterations=     8 aa     0.988148         1.90289        0.171981    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55280877     iterations=    13 aa     -1.03427        -1.15688         3.03305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54896014     iterations=     7 aa    -0.727390       -0.922357        -1.25054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01731711     iterations=    10 aa      1.19660       -0.515008        -1.49061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75799346     iterations=    10 aa      1.35252        -1.54148        0.681409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01731711     iterations=    14 aa     0.973387        0.646165        0.245354    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55280877     iterations=    12 aa    -0.102167        0.984363        -1.08666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91702786     iterations=     7 aa    -0.385982         1.51280        0.215348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98869597     iterations=     9 aa    -0.895585       -0.511044       -0.778408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15940913     iterations=     9 aa     -1.95070        -1.20361       -0.219242    
guidesymopt> BEST orientation guidesym value     -20.55280877     for aa     -1.034271840        -1.156879086         3.033051778     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7832906     RMS=    0.6558367947E-02
guidesymcheck> mean and sd:         0.4568836044        0.3647771113 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444458455        0.3786214451 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9949926014        3.4054500515       -3.0659764901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13226 E=    -119.801116795732     steps=   91 RMS= 0.73056E-02 Markov E=    -120.783290640917     t=      812.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13227 E=    -120.492426608776     steps=  101 RMS= 0.54767E-02 Markov E=    -120.783290640917     t=      812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13228 E=    -120.087129511626     steps=   85 RMS= 0.57412E-02 Markov E=    -120.783290640917     t=      812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13229 E=    -120.636877149877     steps=   84 RMS= 0.79862E-02 Markov E=    -120.783290640917     t=      812.5
guidesymopt> initial guidesym value for identity orientation=    -19.71500487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74130127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89169307     iterations=    11 aa     -1.99833         2.33264        0.282034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04676075     iterations=    12 aa     -1.78130       -0.866038        -1.78370    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00929799     iterations=    17 aa      1.52548         1.64664        0.448565E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11875018     iterations=    17 aa     0.541435        0.629056        0.283856E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00929799     iterations=    19 aa     0.597785        -1.03319         2.39781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97031548     iterations=    13 aa      1.57267        0.482156         2.60805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03721608     iterations=    14 aa     -1.20750         1.98926       -0.130713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11875018     iterations=    13 aa     0.988649       -0.485698        -2.41028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88146801     iterations=    13 aa     -1.32070        0.540850         1.10092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11875018     iterations=    17 aa    -0.411333        0.941579         2.11686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06496577     iterations=    15 aa      2.34180       -0.461669E-01    -1.10313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97031548     iterations=    12 aa     -2.30725        0.278196         1.31787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97230649     iterations=    20 aa     0.736378        0.931684        0.763861    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74130127     iterations=    14 aa      2.00083         2.10141         1.49645    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74130127     iterations=    20 aa     -1.09202       -0.597642E-02     1.64394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00929799     iterations=    11 aa      2.41441       -0.545839        -1.00553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58520704     iterations=    19 aa      1.22340         2.24423       -0.584556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06496577     iterations=    16 aa    -0.627764       -0.816628       -0.882802E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62551667     iterations=    14 aa     -1.21873         1.30884       -0.591172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04676075     iterations=    12 aa    -0.391826        -1.59253       -0.532645    
guidesymopt> BEST orientation guidesym value     -20.74130127     for aa     -1.092017425       -0.5976421291E-02     1.643940944     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6368771     RMS=    0.7986186672E-02
guidesymcheck> mean and sd:         0.4329346663        0.3496660397 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4305565853        0.3629777815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7285455656        2.8900523220       -3.0698560868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13230 E=    -120.641173378062     steps=   61 RMS= 0.51385E-02 Markov E=    -120.636877149877     t=      812.6
guidesymopt> initial guidesym value for identity orientation=    -19.57428906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10519097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81787391     iterations=    11 aa      1.76234        0.238691        -2.67918    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65069263     iterations=    10 aa     -1.40764        -2.18918        -1.28193    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05492670     iterations=    15 aa     -2.24065        0.404605         1.27955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06458329     iterations=    16 aa      1.00674        0.376313         2.16385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98762354     iterations=     9 aa     0.791584         1.04078       -0.717711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88748132     iterations=    11 aa      1.17755         1.27861        -1.32045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10519097     iterations=    10 aa     -2.45486        0.233944E-01   -0.843036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70085827     iterations=    12 aa      1.72298       -0.226490        0.518565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02594670     iterations=    13 aa    -0.885298        -2.04247        0.606663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19136548     iterations=    17 aa      1.31482         1.67674       -0.793920E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87681279     iterations=     8 aa      1.66210        -1.25074       -0.439362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98762354     iterations=    27 aa     -1.67227        -1.10255        -1.01681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19136548     iterations=    10 aa      2.40756       -0.814423        -1.35650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98762354     iterations=     7 aa      1.11023        -1.69338         1.08767    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65069263     iterations=     7 aa      1.93317         2.14189         1.46528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98762354     iterations=    14 aa      1.14672        -1.67835         1.11139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19136548     iterations=    11 aa      2.41452       -0.624929        -1.30061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10519097     iterations=    13 aa     0.680640        0.520025       -0.370683    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65069263     iterations=    14 aa      1.99064         2.04308         1.45335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10519097     iterations=    16 aa     0.775187        0.396581       -0.707077    
guidesymopt> BEST orientation guidesym value     -20.65069263     for aa     -1.407636035        -2.189175376        -1.281929468     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6411734     RMS=    0.5138478021E-02
guidesymcheck> mean and sd:         0.4399577929        0.3743642010 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4450788667        0.3637572622 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13231 E=    -120.620631267633     steps=   73 RMS= 0.55795E-02 Markov E=    -120.641173378062     t=      812.7
guidesymopt> initial guidesym value for identity orientation=    -19.52415776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65214215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17450240     iterations=    15 aa     0.995231        0.278862        -1.15080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78552741     iterations=     9 aa      1.05357        0.829628        -1.17930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03998541     iterations=    13 aa      2.31604        -1.38941        -1.55664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.55023508     iterations=     8 aa     -1.78743        0.348814       -0.870688E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05974589     iterations=    16 aa    -0.439881       -0.766766        0.336932    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65214215     iterations=     7 aa     0.121223         1.05378        -1.59863    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65214215     iterations=    18 aa     0.138375         1.05649        -1.62688    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65214215     iterations=    10 aa    -0.111251        0.997457        -1.18953    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65214215     iterations=    16 aa     0.814735E-02     1.03107        -1.40598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.48459949     iterations=     7 aa    -0.736761         1.70413        -1.11979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68994893     iterations=    15 aa    -0.990311E-01    -2.23321         2.15244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64701581     iterations=    10 aa    -0.903707         1.29496         1.66889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90646287     iterations=    10 aa      1.36697       -0.979481E-01     2.02187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55023508     iterations=     9 aa     0.538037        -1.48450        -1.80322    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65214215     iterations=    13 aa     -1.63861        -2.12302        -1.34483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17450240     iterations=    18 aa    -0.126877         1.06418         1.43963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69511991     iterations=    12 aa    -0.465600         1.11184        0.230388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60003583     iterations=     6 aa      1.26389        -2.77567        0.214280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90646287     iterations=     8 aa     -2.50292       -0.558891         1.57881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01679341     iterations=    10 aa     -1.32317         1.78954       -0.356609    
guidesymopt> BEST orientation guidesym value     -20.65214215     for aa      2.365825237        0.8817726010         1.180637989     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6206313     RMS=    0.5579505366E-02
guidesymcheck> mean and sd:         0.4463545789        0.3474017900 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4628946711        0.3674394238 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13232 E=    -119.322493904057     steps=   87 RMS= 0.58839E-02 Markov E=    -120.620631267633     t=      812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13233 E=    -119.060507207856     steps=  110 RMS= 0.58523E-02 Markov E=    -120.620631267633     t=      812.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13234 E=    -118.596380243277     steps=   79 RMS= 0.66973E-02 Markov E=    -120.620631267633     t=      812.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13235 E=    -120.214005599673     steps=   64 RMS= 0.77576E-02 Markov E=    -120.620631267633     t=      812.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13236 E=    -119.240601221325     steps=   69 RMS= 0.58215E-02 Markov E=    -120.620631267633     t=      812.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13237 E=    -120.651717090764     steps=   59 RMS= 0.72177E-02 Markov E=    -120.620631267633     t=      813.0
guidesymopt> initial guidesym value for identity orientation=    -19.61029537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67885109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03526815     iterations=    24 aa    -0.847772         2.08492       -0.590969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16565235     iterations=    12 aa     0.246657        0.961406        0.786598    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67885109     iterations=    17 aa     0.121168         1.04094        -1.61679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76777438     iterations=    13 aa     0.194774         1.91034        0.986983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54763508     iterations=     8 aa      1.67794        -1.24599       -0.977369    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67885109     iterations=    11 aa    -0.841337        -2.35517        -1.11607    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67885109     iterations=    23 aa      2.21872         1.51726         1.32385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03526815     iterations=    14 aa     0.774353       -0.559555        0.494990E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87977469     iterations=     9 aa     0.489363         2.86037       -0.100701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87977469     iterations=     9 aa    -0.191931       -0.205703        -1.71765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.45457528     iterations=     9 aa     0.590227         1.15094         2.02703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87977469     iterations=    15 aa     0.386762        0.458767E-01     3.12757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79397908     iterations=     7 aa      1.50603        0.604838        0.828179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05251631     iterations=    15 aa     0.634253         1.07484         1.11699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.52859880     iterations=    16 aa     0.782162         1.92197         2.36388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.48889890     iterations=     6 aa    -0.768415         1.58412        -2.20966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05251631     iterations=     9 aa     0.262322         1.33306         1.69283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03679099     iterations=    16 aa     -1.70482       -0.418506        -2.80512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69401379     iterations=     9 aa    -0.743124         1.48077       -0.571991E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16565235     iterations=     9 aa    -0.854567        -2.02148        0.316339    
guidesymopt> BEST orientation guidesym value     -20.67885109     for aa     0.1211677951         1.040942501        -1.616789660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6517171     RMS=    0.7217666360E-02
guidesymcheck> mean and sd:         0.4632546794        0.3698353211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6051785564        1.6051785564       -3.0996526731
guidesymcheck> mean and sd:         0.4463383035        0.3429940279 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13238 E=    -120.509567583751     steps=   58 RMS= 0.65983E-02 Markov E=    -120.651717090764     t=      813.0
guidesymopt> initial guidesym value for identity orientation=    -19.69461850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98508503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09286375     iterations=    13 aa    -0.166572        -1.13864        -1.96269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86697426     iterations=    10 aa      1.50428       -0.320558       -0.292055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08841454     iterations=    12 aa    -0.493308E-01    -1.13380        -1.57431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12245053     iterations=    23 aa      1.88962         1.17714       -0.404643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16673911     iterations=    13 aa     -2.42736        0.237698       -0.887381    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98508503     iterations=    14 aa     -1.03311        0.145178E-01     1.47043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00488189     iterations=    11 aa     0.977324         2.37523        -1.01851    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98508503     iterations=    12 aa    -0.760492        0.549642        0.347166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64382658     iterations=     8 aa     -1.22126        -1.34400        -1.93928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98508503     iterations=     7 aa      2.20015       -0.588051        0.601612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90330186     iterations=    11 aa     0.570919        -1.93456        -1.08323    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98354314     iterations=    15 aa    -0.710144E-01     1.58530       -0.132604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68533169     iterations=    11 aa      1.12420        -1.38396         1.53514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92264820     iterations=    16 aa      1.24393        -1.62100         1.16852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16673911     iterations=    30 aa    -0.964338        -2.07624        0.368353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78643432     iterations=     9 aa     -1.94444        -2.26173       -0.248823E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98354314     iterations=     7 aa    -0.693056        -1.47247       -0.890468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12245053     iterations=    19 aa      1.12894         1.88740        0.124637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00488189     iterations=    18 aa     0.217578         2.42951       -0.774716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.50059171     iterations=     8 aa     0.781155        0.466799        -1.77787    
guidesymopt> BEST orientation guidesym value     -20.98508503     for aa      1.996747037        -1.005122947        0.3828348764     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5095676     RMS=    0.6598284050E-02
guidesymcheck> mean and sd:         0.3945858409        0.3192628988 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4206247937        0.3545175511 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13239 E=    -119.637316808726     steps=   56 RMS= 0.68458E-02 Markov E=    -120.509567583751     t=      813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13240 E=    -120.323216013272     steps=  121 RMS= 0.45388E-02 Markov E=    -120.509567583751     t=      813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13241 E=    -120.590485363809     steps=   59 RMS= 0.56181E-02 Markov E=    -120.509567583751     t=      813.2
guidesymopt> initial guidesym value for identity orientation=    -19.82488900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23060566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94908701     iterations=     9 aa    -0.642451        -2.07369        -1.91673    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47234581     iterations=    13 aa    -0.398542        0.971705         2.08631    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77795348     iterations=    10 aa     -2.24513        -1.75504        -1.46656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94046709     iterations=    10 aa      1.35794       -0.822526       -0.774624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28530624     iterations=    11 aa     0.782423        0.884057        0.709322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09189862     iterations=    13 aa    -0.240264         2.33827         1.25855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95637412     iterations=    13 aa     0.767432        -1.00042        -1.07373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72469339     iterations=    13 aa     -1.09903        -1.40802        -1.82040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28530624     iterations=    11 aa     -1.91297       -0.566805       -0.203053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00913730     iterations=    17 aa     0.122672       -0.859748E-01     1.75053    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77795348     iterations=    12 aa    -0.363663        0.900164       -0.642957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43345718     iterations=    28 aa     -1.27658        0.794681E-01    -1.88705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95637412     iterations=    10 aa     -1.89633        0.461796        0.828591E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47234581     iterations=    12 aa     0.937280        0.577197E-01    -1.44324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20013758     iterations=    10 aa     -1.92394        -1.07308       -0.480361E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72469339     iterations=     5 aa     -1.48828        0.892956        0.785936    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77795348     iterations=    10 aa    -0.230469        -2.33710       -0.894731    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77795348     iterations=    11 aa      1.76620        -1.30853        0.225891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43345718     iterations=    14 aa    -0.971041       -0.539704       -0.889528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86741275     iterations=    17 aa    -0.948981         1.23625        -1.89107    
guidesymopt> BEST orientation guidesym value     -20.77795348     for aa    -0.2304692192        -2.337100743       -0.8947312302     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5904854     RMS=    0.5618074766E-02
guidesymcheck> mean and sd:         0.4238757928        0.3428386912 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4560039705        1.4560039705       -3.0428954294
guidesymcheck> mean and sd:         0.4532569433        0.3803350578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6710925121        3.1270964827       -3.0428954294
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13242 E=    -120.660012990511     steps=  109 RMS= 0.76153E-02 Markov E=    -120.590485363809     t=      813.3
guidesymopt> initial guidesym value for identity orientation=    -19.79612194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00070275    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40530217     iterations=    10 aa     0.354080       -0.849043       -0.847698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05676671     iterations=     7 aa    -0.642621        -2.56494       -0.418580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00070275     iterations=     8 aa     0.456356E-01     2.93571       -0.653478E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35682256     iterations=    18 aa      1.74640        -2.21012         1.70139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00070275     iterations=    13 aa      2.39241         1.86655       -0.285259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90201570     iterations=    17 aa    -0.587795         1.80478         2.12461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75783412     iterations=     6 aa     0.761927        -1.85309        -2.06850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88755440     iterations=    10 aa     -1.54030       -0.418736        -1.47521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35682256     iterations=    15 aa    -0.658363        -2.07209        0.892715    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25434271     iterations=    15 aa     0.735720        0.782087       -0.636295E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35682256     iterations=    12 aa     -1.95131       -0.645817       -0.256026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89616110     iterations=    11 aa     0.873103        -1.81410        0.272110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07526886     iterations=     9 aa      1.87637         1.34212       -0.718719    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50154202     iterations=    14 aa      1.56607         1.49010       -0.179673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67833696     iterations=    12 aa     0.934655         1.23895         1.83578    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58958663     iterations=    31 aa    -0.332518       -0.876467         1.09654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17041384     iterations=     8 aa     -2.29136        0.405861         1.25600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06730965     iterations=     8 aa      2.88150       -0.188973        0.414776    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58958663     iterations=    11 aa    -0.567598       -0.694639        0.497710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40530217     iterations=    22 aa     0.877219       -0.264855        0.796126    
guidesymopt> BEST orientation guidesym value     -20.58958663     for aa    -0.5675975223       -0.6946388372        0.4977096242     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6600130     RMS=    0.7615340644E-02
guidesymcheck> mean and sd:         0.4390889411        0.3355452257 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.4604703933        1.4604703933       -3.0419797889
      38        1.7739186717        1.7739186717       -3.4206736505
guidesymcheck> suggest replacing atom       38 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13243 E=     -120.3637919725 steps=   89 RMS= 0.65175E-02                               t=      813.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13244 E=     -120.2674543644 steps=  106 RMS= 0.75294E-02                               t=      813.4
guidesymcheck> mean and sd:         0.4801605331        0.4338032317 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.8342527223        3.2947231156       -3.5127275813
      28        2.3230836293        3.0300288122       -3.3391134887
guidesymcheck> suggest replacing atom       28 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13245 E=     -119.6318018154 steps=  130 RMS= 0.67493E-02                               t=      813.5
guidesymcheck> suggest replacing atom       46 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13246 E=     -120.5176519527 steps=   98 RMS= 0.78127E-02                               t=      813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13247 E=    -118.862186312228     steps=   68 RMS= 0.73888E-02 Markov E=    -120.660012990511     t=      813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13248 E=    -120.483204366898     steps=  132 RMS= 0.63941E-02 Markov E=    -120.660012990511     t=      813.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13249 E=    -119.998057570511     steps=   90 RMS= 0.64144E-02 Markov E=    -120.660012990511     t=      813.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13250 E=    -119.405909417559     steps=   79 RMS= 0.74089E-02 Markov E=    -120.660012990511     t=      813.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13251 E=    -120.366031592856     steps=   58 RMS= 0.54850E-02 Markov E=    -120.660012990511     t=      813.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13252 E=    -119.576713583726     steps=   80 RMS= 0.76608E-02 Markov E=    -120.660012990511     t=      813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13253 E=    -120.493146526869     steps=   75 RMS= 0.66935E-02 Markov E=    -120.660012990511     t=      813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13254 E=    -120.248330862546     steps=   66 RMS= 0.73672E-02 Markov E=    -120.660012990511     t=      813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13255 E=    -120.355297791630     steps=  100 RMS= 0.53906E-02 Markov E=    -120.660012990511     t=      814.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13256 E=    -119.725485412329     steps=   67 RMS= 0.59631E-02 Markov E=    -120.660012990511     t=      814.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13257 E=    -120.873101752114     steps=  110 RMS= 0.76909E-02 Markov E=    -120.660012990511     t=      814.1
guidesymopt> initial guidesym value for identity orientation=    -19.93944676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86424131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26013632     iterations=     7 aa     -2.43193       -0.642965         1.40884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59226055     iterations=     9 aa    -0.105101       -0.982611         1.02903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19262529     iterations=    11 aa    -0.951412       -0.724468        -2.75677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30955915     iterations=     8 aa    -0.759506       -0.142149         2.86899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42058898     iterations=    10 aa    -0.847211         1.13632         2.40542    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86424131     iterations=    15 aa      2.02516       -0.948621        0.501146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37886464     iterations=    18 aa     0.444442       -0.938092       -0.584744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37886464     iterations=    22 aa    -0.398760E-01    -1.12869        -1.44422    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86424131     iterations=    16 aa    -0.844036        -2.29084        -1.08146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03534014     iterations=     9 aa    -0.111864        0.161650        -1.96016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03534014     iterations=    11 aa    -0.164980       -0.261230E-01    0.278957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44620412     iterations=    14 aa     -1.21695        0.937195         2.64849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44620412     iterations=    31 aa     -2.12348       -0.586743       -0.813547    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86424131     iterations=    11 aa    -0.875185        -2.28598        -1.09232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30955915     iterations=     8 aa     0.959650        -2.43705        0.714798E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02347229     iterations=     6 aa    -0.640777         1.39888        -2.03658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42058898     iterations=    10 aa     0.497875        -2.25304         1.07984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37886464     iterations=    12 aa     -2.12446        0.539828        0.650770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59226055     iterations=    12 aa     -1.06869       -0.142715E-01    -1.63715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36873218     iterations=    16 aa     -2.41604       -0.611734        0.925063    
guidesymopt> BEST orientation guidesym value     -20.86424131     for aa     -1.121315119       -0.8753990606         2.761739611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8731018     RMS=    0.7690931683E-02
guidesymcheck> mean and sd:         0.4286003536        0.3271114296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5907795154        1.5907795154       -3.4852115448
guidesymcheck> mean and sd:         0.4310248866        0.3213998130 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13258 E=    -120.226230260821     steps=   80 RMS= 0.63942E-02 Markov E=    -120.873101752114     t=      814.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13259 E=    -119.721462602354     steps=   77 RMS= 0.65061E-02 Markov E=    -120.873101752114     t=      814.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13260 E=    -120.057525985651     steps=  101 RMS= 0.71515E-02 Markov E=    -120.873101752114     t=      814.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13261 E=    -119.769055303895     steps=  109 RMS= 0.73683E-02 Markov E=    -120.873101752114     t=      814.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13262 E=    -120.299279403827     steps=  128 RMS= 0.68334E-02 Markov E=    -120.873101752114     t=      814.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13263 E=    -120.153348345796     steps=  107 RMS= 0.76641E-02 Markov E=    -120.873101752114     t=      814.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13264 E=    -119.782271521656     steps=   81 RMS= 0.67991E-02 Markov E=    -120.873101752114     t=      814.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13265 E=    -121.099925371792     steps=  116 RMS= 0.60306E-02 Markov E=    -120.873101752114     t=      814.6
guidesymopt> initial guidesym value for identity orientation=    -19.88025131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81986107    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81986107     iterations=    12 aa    -0.923840        0.403069        0.887804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32826891     iterations=    35 aa     0.461644         2.30007        -1.05489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24243248     iterations=    18 aa     0.483976       -0.941048       -0.161799E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33289027     iterations=    13 aa     0.664430        0.906473        0.792490    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81986107     iterations=     9 aa     0.848108         1.01541        -2.45599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86260089     iterations=    12 aa     -1.01642       -0.762085         1.00022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11311194     iterations=    13 aa      1.09031        -1.60868         1.30176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97417456     iterations=     9 aa     -1.49015       -0.177186        0.557350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37494070     iterations=     9 aa     0.528397        0.879800        0.172275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25023117     iterations=     9 aa      2.60985         1.81536        0.896611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11311194     iterations=    29 aa      1.00432         1.03323       -0.740132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32826891     iterations=    25 aa     -2.07462        0.696055        0.573326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32826891     iterations=    26 aa      1.02175       -0.277328         1.00635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33289027     iterations=    12 aa     -1.57048        -1.33446        0.258341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81906667     iterations=    13 aa     0.767101        -1.00015        -1.12209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86260089     iterations=     8 aa    -0.965013        0.937199        -1.44970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32826891     iterations=    15 aa      1.15701        0.168207         1.73651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33289027     iterations=    12 aa      1.12890       -0.549940        -1.68299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20251988     iterations=    15 aa     0.538005       -0.595405        0.297145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58368952     iterations=    12 aa     0.533151        -1.15123         2.62410    
guidesymopt> BEST orientation guidesym value     -20.81986107     for aa    -0.9238395182        0.4030685712        0.8878037500     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0999254     RMS=    0.6030550807E-02
guidesymcheck> mean and sd:         0.4257460941        0.3289729388 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4158037639        0.3243440865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4348357776        2.6396645928       -3.6599613465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13266 E=    -121.100252133262     steps=   55 RMS= 0.65284E-02 Markov E=    -121.099925371792     t=      814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13267 E=    -120.087256897128     steps=  124 RMS= 0.65390E-02 Markov E=    -121.100252133262     t=      814.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13268 E=    -120.350640665574     steps=  137 RMS= 0.79204E-02 Markov E=    -121.100252133262     t=      814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13269 E=    -120.375904090592     steps=   61 RMS= 0.70680E-02 Markov E=    -121.100252133262     t=      814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13270 E=    -119.793780405171     steps=   93 RMS= 0.71533E-02 Markov E=    -121.100252133262     t=      814.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13271 E=    -120.127986553204     steps=   77 RMS= 0.70833E-02 Markov E=    -121.100252133262     t=      814.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13272 E=    -121.118711635049     steps=   58 RMS= 0.51379E-02 Markov E=    -121.100252133262     t=      815.0
guidesymopt> initial guidesym value for identity orientation=    -19.86939085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80912215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20007178     iterations=     7 aa    -0.926059        -1.02865        -1.65350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85192774     iterations=     8 aa    -0.740076       -0.915753       -0.839860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71636585     iterations=     7 aa      1.89495         1.92575        0.524986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96994922     iterations=    11 aa      1.51644       -0.260493       -0.245724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82135607     iterations=     7 aa    -0.518590        -1.47641         1.19512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23130723     iterations=    13 aa     -2.58515       -0.784174         1.09499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79870376     iterations=     8 aa     -1.97163       -0.132180        0.451490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96994922     iterations=     8 aa      1.26247        -1.03535        -1.05399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98762207     iterations=    11 aa    -0.971446E-01   -0.209727         2.49670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62186808     iterations=    10 aa    -0.929023       -0.928698E-02    -1.00723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44001777     iterations=    18 aa      1.17315        0.460971         2.14536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62186808     iterations=     9 aa      1.35680         1.84181        0.408025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85847169     iterations=    14 aa     0.827306        0.310772E-01    0.554729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62186808     iterations=     7 aa    -0.920050       -0.539821E-01   -0.917164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95282486     iterations=     8 aa    -0.453744        0.555194        -2.91502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44001777     iterations=    10 aa    -0.879580        -1.08753        -2.53217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18339128     iterations=    10 aa     -2.26118        -1.73513       -0.773907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98762207     iterations=    17 aa      2.82845        0.940158        0.110746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85847169     iterations=    14 aa     -1.59874         1.78911       -0.573140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44001777     iterations=    18 aa      1.13967        0.855354         2.59151    
guidesymopt> BEST orientation guidesym value     -20.80912215     for aa    -0.2996323158E-01     1.040502908        -1.178466251     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1187116     RMS=    0.5137948320E-02
guidesymcheck> mean and sd:         0.4335438328        0.3235524794 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4111042625        0.3123344690 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4501085820        2.5704536081       -3.7225639367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13273 E=    -119.991395349089     steps=   81 RMS= 0.56413E-02 Markov E=    -121.118711635049     t=      815.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13274 E=    -118.904898539870     steps=   88 RMS= 0.73851E-02 Markov E=    -121.118711635049     t=      815.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13275 E=    -120.443289869521     steps=  140 RMS= 0.69669E-02 Markov E=    -121.118711635049     t=      815.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13276 E=    -121.164498674121     steps=   64 RMS= 0.65523E-02 Markov E=    -121.118711635049     t=      815.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.89883991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80707190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23384251     iterations=    15 aa    -0.950040E-01    -1.06762        -1.02830    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11081415     iterations=    14 aa     -2.28666         1.12031        -2.13452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88326781     iterations=    10 aa     -1.61134        0.766935       -0.942051    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40540196     iterations=    42 aa    -0.566783        -1.14704        -2.14777    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80707190     iterations=    15 aa     0.927954E-01    -2.27761       -0.715026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96555632     iterations=     6 aa      1.09266        -1.10081        0.448027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96555632     iterations=     8 aa     0.811497        -1.30266        0.916690E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37313800     iterations=    13 aa     -1.71497         1.77087        -1.43481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37313800     iterations=    10 aa     0.770075        -2.41972         1.51396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40540196     iterations=    11 aa     -1.72970        -2.35745         1.59373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37313800     iterations=     8 aa      1.08856        0.194453       -0.558036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45223757     iterations=     7 aa     -2.22594         1.36712        -1.40102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40540196     iterations=     8 aa    -0.520508         2.12246       -0.584560    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80707190     iterations=    10 aa      2.33995         1.18156         1.32853    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80707190     iterations=     7 aa     0.660820        -2.11636       -0.433998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65303088     iterations=    14 aa    -0.958317        0.440652        -1.83149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65303088     iterations=     4 aa    -0.505559       -0.775717        0.801561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88326781     iterations=    12 aa     0.330669        -2.09564        -2.39231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23384251     iterations=    17 aa      1.07500       -0.333239         1.43398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04841285     iterations=    15 aa    -0.671648        -2.74383       -0.318638E-01
guidesymopt> BEST orientation guidesym value     -20.80707190     for aa     0.9657448793        0.9738027850        -2.626698367     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1644987     RMS=    0.6552266882E-02
guidesymcheck> mean and sd:         0.4176523110        0.2990971554 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3165033301        1.3165033301       -3.5025819591
guidesymcheck> mean and sd:         0.4088564674        0.2924146436 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13277 E=    -119.209939847353     steps=  100 RMS= 0.78110E-02 Markov E=    -121.164498674121     t=      815.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13278 E=    -121.165282084515     steps=   58 RMS= 0.55537E-02 Markov E=    -121.164498674121     t=      815.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13279 E=    -120.502070608344     steps=  105 RMS= 0.72861E-02 Markov E=    -121.165282084515     t=      815.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13280 E=    -119.780809531406     steps=   96 RMS= 0.63771E-02 Markov E=    -121.165282084515     t=      815.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13281 E=    -119.992724224281     steps=   91 RMS= 0.61254E-02 Markov E=    -121.165282084515     t=      815.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13282 E=    -121.176255167876     steps=   61 RMS= 0.71871E-02 Markov E=    -121.165282084515     t=      815.6
guidesymopt> initial guidesym value for identity orientation=    -19.87451925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76563249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23290103     iterations=    10 aa    -0.361936         2.13775       -0.379475    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76563249     iterations=    12 aa     0.572278         1.05480        -2.14844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76563249     iterations=    14 aa    -0.727966        0.625406        0.318631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32308004     iterations=    13 aa     0.394178         1.13251         1.38056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97939248     iterations=     9 aa      1.69646        0.681746        0.842001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32308004     iterations=    16 aa     0.456778        -2.42501         1.44398    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76563249     iterations=    14 aa    -0.398415        0.879635       -0.485102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32308004     iterations=     7 aa     0.867217        0.675430        0.361151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12292780     iterations=    12 aa     -1.11050        -1.15326        -1.29789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58124129     iterations=    10 aa     0.908448        -1.63199         1.93747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12292780     iterations=     8 aa    -0.418358        -1.42033       -0.536628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41678210     iterations=    10 aa    -0.251811       -0.881814        0.817626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44251104     iterations=     9 aa      1.23506         2.19323        -1.32141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11310108     iterations=    19 aa     -2.53386       -0.880674         1.87313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90396397     iterations=     7 aa    -0.524502        0.370523        -2.47688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03283585     iterations=    11 aa     0.765270E-01   -0.137905         2.86199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90454273     iterations=    11 aa    -0.867484        -1.68253         1.63130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32308004     iterations=     7 aa     -2.11258        0.264904       -0.715121    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76563249     iterations=    13 aa      2.15248         1.77763         1.44494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06992467     iterations=     8 aa     -1.01302       -0.343121        -2.77335    
guidesymopt> BEST orientation guidesym value     -20.76563249     for aa     0.5722782010         1.054798488        -2.148439681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1762552     RMS=    0.7187091801E-02
guidesymcheck> mean and sd:         0.4231193922        0.2991367898 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4099254239        0.2885788262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13283 E=    -119.882065315984     steps=   76 RMS= 0.74843E-02 Markov E=    -121.176255167876     t=      815.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13284 E=    -119.849116599792     steps=  116 RMS= 0.50187E-02 Markov E=    -121.176255167876     t=      815.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13285 E=    -120.115928270990     steps=  108 RMS= 0.55594E-02 Markov E=    -121.176255167876     t=      815.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13286 E=    -120.466447054352     steps=  111 RMS= 0.58773E-02 Markov E=    -121.176255167876     t=      815.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13287 E=    -120.532440097860     steps=   90 RMS= 0.76240E-02 Markov E=    -121.176255167876     t=      815.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13288 E=    -120.385889954970     steps=   53 RMS= 0.71989E-02 Markov E=    -121.176255167876     t=      815.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13289 E=    -119.964876841982     steps=  131 RMS= 0.64335E-02 Markov E=    -121.176255167876     t=      816.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13290 E=    -120.897083860183     steps=  121 RMS= 0.54330E-02 Markov E=    -121.176255167876     t=      816.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13291 E=    -120.478343902207     steps=   53 RMS= 0.79236E-02 Markov E=    -121.176255167876     t=      816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13292 E=    -119.857702203265     steps=   54 RMS= 0.59567E-02 Markov E=    -121.176255167876     t=      816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13293 E=    -121.164690046049     steps=   47 RMS= 0.68350E-02 Markov E=    -121.176255167876     t=      816.1
guidesymopt> initial guidesym value for identity orientation=    -19.88774320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81219838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86153455     iterations=     8 aa     -1.52016        0.642502E-01   -0.811544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22002112     iterations=    15 aa     0.639543        0.407795        -2.53263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05085230     iterations=    13 aa     -1.10431         1.29014         1.65095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05008765     iterations=    19 aa     -1.10139        -2.36898        0.536101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91962098     iterations=     8 aa      2.67379       -0.814464       -0.583567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19093837     iterations=     7 aa     0.712279        -1.06616        0.640158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45832373     iterations=    24 aa      1.15701        0.732715         2.47160    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81219838     iterations=    19 aa     0.174256         1.06043        -1.56830    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19093837     iterations=     9 aa      2.57865        0.390969        -1.88984    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81219838     iterations=    12 aa    -0.256874        0.950010       -0.792353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49001835     iterations=    13 aa    -0.615838        -2.11752        0.519898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49001835     iterations=     9 aa    -0.992984         1.03105         2.66608    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81219838     iterations=    24 aa     0.121382         1.05378        -1.48166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80413023     iterations=     6 aa     0.866492        -2.06848        -1.90894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23156341     iterations=    11 aa    -0.809550        0.755888E-01    -1.79720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90753697     iterations=     6 aa     -1.08822         1.21927        0.354992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33699381     iterations=    15 aa      1.14406       -0.229866        -1.12382    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81219838     iterations=    11 aa     0.977859        -1.96839       -0.263174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07723295     iterations=    10 aa     0.701238       -0.407925         1.54547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05085230     iterations=     8 aa      2.04940       -0.944697         1.99499    
guidesymopt> BEST orientation guidesym value     -20.81219838     for aa     0.1742561171         1.060426643        -1.568302650     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1646900     RMS=    0.6835027483E-02
guidesymcheck> mean and sd:         0.4185230854        0.2980895646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4083903655        0.2893212098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13294 E=    -120.559396234529     steps=   85 RMS= 0.76068E-02 Markov E=    -121.164690046049     t=      816.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13295 E=    -120.902566414778     steps=   76 RMS= 0.66544E-02 Markov E=    -121.164690046049     t=      816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13296 E=    -119.983780456493     steps=  114 RMS= 0.68716E-02 Markov E=    -121.164690046049     t=      816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13297 E=    -120.728580346603     steps=   79 RMS= 0.59833E-02 Markov E=    -121.164690046049     t=      816.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13298 E=    -119.691622189259     steps=  101 RMS= 0.69252E-02 Markov E=    -121.164690046049     t=      816.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13299 E=    -121.177192872301     steps=   69 RMS= 0.54041E-02 Markov E=    -121.164690046049     t=      816.5
guidesymopt> initial guidesym value for identity orientation=    -19.87078964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76593781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14252404     iterations=    12 aa    -0.330402E-01     1.68934       -0.301811E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42270347     iterations=    17 aa    -0.163490         1.11063         1.59623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02137837     iterations=    10 aa      2.23079        -2.12337       -0.177532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76593781     iterations=    21 aa    -0.680553        0.675449        0.193213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02137837     iterations=     9 aa    -0.105069       -0.765550E-01    0.553922    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76593781     iterations=    10 aa     -2.12453        -1.78739        -1.44033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02137837     iterations=     9 aa     0.673134E-01    -3.17672       -0.193088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77414692     iterations=     9 aa      1.06406       -0.445084       -0.176723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07229690     iterations=    11 aa    -0.564524E-01    0.317596        0.790642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66629338     iterations=     7 aa     0.341865E-01    -1.06827         1.92884    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76593781     iterations=     7 aa    -0.713375        -2.30297        -1.04219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58854153     iterations=     8 aa     -1.73200        0.406530        -1.61680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42270347     iterations=    11 aa      1.16969       -0.390376        -2.08619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30804751     iterations=     8 aa    -0.549356         1.45380         2.54685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25020371     iterations=    11 aa     -1.73808         1.34491        0.470584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45059285     iterations=    15 aa     0.608262       -0.793432       -0.192613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41924772     iterations=    26 aa      2.27735        0.543893       -0.657391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30804751     iterations=    12 aa      1.14323       -0.241476        -1.18198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05836422     iterations=    12 aa     0.196325       -0.235521        0.964322    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76593781     iterations=     8 aa     0.776515         1.02039        -2.40298    
guidesymopt> BEST orientation guidesym value     -20.76593781     for aa     0.9485861859        0.9748277995        -2.604412385     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1771929     RMS=    0.5404070270E-02
guidesymcheck> mean and sd:         0.4220182093        0.2942807264 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4113471983        0.2871920332 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13300 E=    -121.165754665343     steps=   87 RMS= 0.57574E-02 Markov E=    -121.177192872301     t=      816.6
guidesymopt> initial guidesym value for identity orientation=    -19.90288500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80893953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43848094     iterations=     8 aa     -2.08346        0.680286        0.592254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47885276     iterations=    11 aa     0.149062       -0.998339         1.61712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87616898     iterations=     7 aa      1.14275        -1.13510        -1.58221    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80893953     iterations=    10 aa     -1.05141        0.963386E-01     1.44338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01876547     iterations=     9 aa      1.68479       -0.411767       -0.507663E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80893953     iterations=    11 aa     -1.14140       -0.311050         2.07811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08655205     iterations=    13 aa    -0.194763       -0.254124        -1.66268    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80893953     iterations=     7 aa      1.02791        0.953321        -2.69944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68889134     iterations=    11 aa    -0.439980       -0.831558        0.974645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05494332     iterations=     7 aa     -2.32981        -1.70421       -0.317288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43848094     iterations=    22 aa     0.778036       -0.648061        0.240990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47885276     iterations=    19 aa    -0.401979       -0.808117        0.491895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47885276     iterations=     8 aa    -0.212701       -0.903263        0.919723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37731263     iterations=    16 aa     -1.31730         2.28120        -1.60282    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80893953     iterations=    13 aa    -0.770862        0.580397        0.431288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87616898     iterations=    12 aa     -1.03061         1.87828        -1.72318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24461512     iterations=    12 aa     -2.34869        0.276175         1.06240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94978250     iterations=     8 aa     0.607438         2.23975         1.50669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05515376     iterations=    15 aa      1.98833         2.29390        0.107504E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80893953     iterations=     7 aa    -0.970382        0.284958         1.09103    
guidesymopt> BEST orientation guidesym value     -20.80893953     for aa     -1.051406112        0.9633863557E-01     1.443375064     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1657547     RMS=    0.5757434296E-02
guidesymcheck> mean and sd:         0.4172922262        0.2959340771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3101451854        1.3101451854       -3.5064173561
guidesymcheck> mean and sd:         0.4094657415        0.2896286361 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13301 E=    -120.383026497199     steps=   83 RMS= 0.78682E-02 Markov E=    -121.165754665343     t=      816.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13302 E=    -120.726970365832     steps=   71 RMS= 0.57991E-02 Markov E=    -121.165754665343     t=      816.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13303 E=    -120.703330090510     steps=   81 RMS= 0.73212E-02 Markov E=    -121.165754665343     t=      816.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13304 E=    -118.759360841067     steps=  107 RMS= 0.69813E-02 Markov E=    -121.165754665343     t=      816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13305 E=    -121.164993936988     steps=   64 RMS= 0.71903E-02 Markov E=    -121.165754665343     t=      816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13306 E=    -120.438236148069     steps=  152 RMS= 0.79747E-02 Markov E=    -121.164993936988     t=      816.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13307 E=    -121.164600216703     steps=   57 RMS= 0.63877E-02 Markov E=    -121.164993936988     t=      817.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13308 E=    -120.323595086571     steps=   77 RMS= 0.78547E-02 Markov E=    -121.164600216703     t=      817.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13309 E=    -120.153680946250     steps=  106 RMS= 0.67171E-02 Markov E=    -121.164600216703     t=      817.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13310 E=    -120.826880706915     steps=   87 RMS= 0.66256E-02 Markov E=    -121.164600216703     t=      817.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13311 E=    -119.437101155575     steps=  127 RMS= 0.76837E-02 Markov E=    -121.164600216703     t=      817.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13312 E=    -120.568434952141     steps=   76 RMS= 0.72571E-02 Markov E=    -121.164600216703     t=      817.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13313 E=    -118.477331323860     steps=  128 RMS= 0.73826E-02 Markov E=    -121.164600216703     t=      817.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13314 E=    -120.225681345509     steps=  117 RMS= 0.61712E-02 Markov E=    -121.164600216703     t=      817.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13315 E=    -119.376113958782     steps=   70 RMS= 0.72976E-02 Markov E=    -121.164600216703     t=      817.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13316 E=    -119.458374874439     steps=  116 RMS= 0.64388E-02 Markov E=    -121.164600216703     t=      817.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13317 E=    -121.165231562385     steps=   94 RMS= 0.78895E-02 Markov E=    -121.164600216703     t=      817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13318 E=    -120.312266290009     steps=   78 RMS= 0.67448E-02 Markov E=    -121.165231562385     t=      817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13319 E=    -121.024499747270     steps=   61 RMS= 0.65452E-02 Markov E=    -121.165231562385     t=      817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13320 E=    -120.621191294446     steps=   79 RMS= 0.53798E-02 Markov E=    -121.165231562385     t=      817.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13321 E=    -121.164021709535     steps=   50 RMS= 0.78428E-02 Markov E=    -121.165231562385     t=      817.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13322 E=    -119.246852678970     steps=   99 RMS= 0.67371E-02 Markov E=    -121.164021709535     t=      817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13323 E=    -120.602652602494     steps=   51 RMS= 0.70438E-02 Markov E=    -121.164021709535     t=      817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13324 E=    -121.164692186535     steps=   70 RMS= 0.75384E-02 Markov E=    -121.164021709535     t=      817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13325 E=    -121.165626933802     steps=   61 RMS= 0.53224E-02 Markov E=    -121.164692186535     t=      817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13326 E=    -120.863196759100     steps=   86 RMS= 0.58996E-02 Markov E=    -121.165626933802     t=      817.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13327 E=    -121.028880829049     steps=   68 RMS= 0.75179E-02 Markov E=    -121.165626933802     t=      818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13328 E=    -121.164311877914     steps=   61 RMS= 0.76111E-02 Markov E=    -121.165626933802     t=      818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13329 E=    -119.807337677634     steps=   91 RMS= 0.58475E-02 Markov E=    -121.164311877914     t=      818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13330 E=    -121.100711679457     steps=   52 RMS= 0.34464E-02 Markov E=    -121.164311877914     t=      818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13331 E=    -119.675888698875     steps=  112 RMS= 0.79544E-02 Markov E=    -121.164311877914     t=      818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13332 E=    -121.119017687851     steps=   61 RMS= 0.74361E-02 Markov E=    -121.164311877914     t=      818.2
guidesymopt> initial guidesym value for identity orientation=    -19.86669125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81123398    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88382083     iterations=     7 aa    -0.880550        -1.50641        -2.63278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63191612     iterations=    14 aa    -0.640468       -0.626643        0.414293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83499345     iterations=     9 aa    -0.859913        -2.09424        -1.95069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37206219     iterations=    26 aa     0.657202        0.777889       -0.214131E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30134891     iterations=    10 aa     0.891627        0.637287        0.277297    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81123398     iterations=    16 aa     0.995408        0.972612        -2.62616    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81123398     iterations=    12 aa     -1.14696       -0.885886         2.74679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09233170     iterations=    15 aa      1.90519        -1.10066         1.86547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45559650     iterations=    17 aa     0.209509        -1.02882       -0.988733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07316316     iterations=    13 aa     0.588515E-01    0.321100        0.228724E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94654161     iterations=    12 aa     -1.25419        -1.40950        -1.86738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89864470     iterations=     9 aa      1.50180        -1.48606        -1.06098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45559650     iterations=     9 aa     -1.39556         1.62111       -0.380694E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94753437     iterations=    11 aa      1.51892         1.75873       -0.330142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17680228     iterations=    10 aa      2.84299         1.11506        0.870964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45559650     iterations=    19 aa      1.14900        0.835375         2.57483    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81123398     iterations=    13 aa     -1.17422       -0.483417         2.30849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45559650     iterations=    10 aa      1.06820       -0.154064         1.24474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45559650     iterations=    11 aa     0.275192        -1.00159       -0.866877    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81123398     iterations=    10 aa     0.646701        -2.10652       -0.431278    
guidesymopt> BEST orientation guidesym value     -20.81123398     for aa    -0.2515782533E-01     1.038157077        -1.197263504     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1190177     RMS=    0.7436057513E-02
guidesymcheck> mean and sd:         0.4316620342        0.3233110322 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4074994922        0.3110207788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4760164449        2.5772524534       -3.7149645860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13333 E=    -120.444650162981     steps=  154 RMS= 0.66366E-02 Markov E=    -121.119017687851     t=      818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13334 E=    -121.118615122854     steps=  100 RMS= 0.67699E-02 Markov E=    -121.119017687851     t=      818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13335 E=    -120.535106764891     steps=  102 RMS= 0.56140E-02 Markov E=    -121.118615122854     t=      818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13336 E=    -121.117722116937     steps=   55 RMS= 0.63434E-02 Markov E=    -121.118615122854     t=      818.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13337 E=    -119.472881243326     steps=  134 RMS= 0.72150E-02 Markov E=    -121.117722116937     t=      818.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13338 E=    -121.118051890038     steps=   54 RMS= 0.74019E-02 Markov E=    -121.117722116937     t=      818.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13339 E=    -120.451561716163     steps=  103 RMS= 0.57300E-02 Markov E=    -121.118051890038     t=      818.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13340 E=    -120.332585530704     steps=   76 RMS= 0.55360E-02 Markov E=    -121.118051890038     t=      818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13341 E=    -121.116985998322     steps=   55 RMS= 0.75156E-02 Markov E=    -121.118051890038     t=      818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13342 E=    -120.512224123524     steps=   85 RMS= 0.66896E-02 Markov E=    -121.116985998322     t=      818.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13343 E=    -119.490681345448     steps=   74 RMS= 0.70679E-02 Markov E=    -121.116985998322     t=      818.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13344 E=    -120.735406111184     steps=   98 RMS= 0.77967E-02 Markov E=    -121.116985998322     t=      818.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13345 E=    -119.085648306329     steps=  121 RMS= 0.62009E-02 Markov E=    -121.116985998322     t=      818.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13346 E=    -121.119028999186     steps=   72 RMS= 0.59735E-02 Markov E=    -121.116985998322     t=      819.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13347 E=    -121.175427335392     steps=   51 RMS= 0.68814E-02 Markov E=    -121.119028999186     t=      819.0
guidesymopt> initial guidesym value for identity orientation=    -19.88776017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76221435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13032510     iterations=    15 aa     0.158475       -0.782203         1.76078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21872060     iterations=    16 aa     -2.51165        -1.27063         1.21760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23699966     iterations=    10 aa    -0.804727E-01    -1.07856        -1.00843    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76221435     iterations=    12 aa    -0.494075        0.824972       -0.258561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96880250     iterations=    15 aa    -0.327390         1.70054        -1.87685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03544039     iterations=    11 aa     0.832471        -1.28243        0.853183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90859074     iterations=    10 aa     -1.18915       -0.127949        0.747205E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02910352     iterations=    12 aa    -0.122200        0.993077E-02    -1.94931    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76221435     iterations=    15 aa      1.86575        -1.17917        0.368858    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33578446     iterations=    15 aa    -0.363696         3.03354        -1.73800    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76221435     iterations=     9 aa      1.55863        -1.53253        0.129255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93162573     iterations=     8 aa      2.01501         1.74144        0.424306E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85280312     iterations=    13 aa     0.716043        0.703883E-01     1.97767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39018020     iterations=    16 aa     -1.17408         1.78344       -0.201553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02910352     iterations=    19 aa    -0.889673E-02   -0.110124         1.19008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98066165     iterations=    13 aa     -2.21968         1.23375        0.720374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39144978     iterations=    12 aa      1.18847       -0.346064        -2.02530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77580197     iterations=    21 aa      1.74839       -0.844442E-01   -0.780365    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76221435     iterations=    11 aa      1.67091        -1.41701        0.212387    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76221435     iterations=    10 aa     -1.15883       -0.589451         2.44684    
guidesymopt> BEST orientation guidesym value     -20.76221435     for aa      1.670910695        -1.417014045        0.2123872995     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1754273     RMS=    0.6881365737E-02
guidesymcheck> mean and sd:         0.4137277261        0.2951125921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4232736821        0.3004548448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13348 E=    -120.975348891158     steps=   72 RMS= 0.76214E-02 Markov E=    -121.175427335392     t=      819.1
guidesymopt> initial guidesym value for identity orientation=    -20.04632635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15927337    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45501665     iterations=    16 aa      1.07111       -0.380335         1.30869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44224079     iterations=    14 aa    -0.526643E-01    0.571282       -0.452393    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46719698     iterations=    11 aa     0.549886         1.03535         1.17886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23928831     iterations=    10 aa    -0.421338        -1.69710        0.408551E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57748150     iterations=    12 aa     -2.34112        0.591517        -1.24909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46719698     iterations=    12 aa      1.11912        0.489752E-01   -0.677561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13973644     iterations=     8 aa    -0.735182        -1.18647         1.66322    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88131842     iterations=     9 aa      1.74899        -2.15989        -1.31559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62834895     iterations=     8 aa    -0.312254        -1.10369        -2.16390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61727629     iterations=    13 aa     -2.28893        0.171981        0.765601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23928831     iterations=    14 aa      1.39831        -1.44574         1.45090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13339546     iterations=    10 aa     -1.90606        0.759416         1.78873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57748150     iterations=    13 aa    -0.866309        -1.93479        0.315412    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99674599     iterations=    19 aa      1.08356        -1.85458       -0.174727    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99674599     iterations=    12 aa     0.718714        -2.04678       -0.395470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62834895     iterations=    42 aa     -2.33450       -0.711529        0.980567    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99674599     iterations=    18 aa      1.53892        -1.49591        0.141449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46719698     iterations=    12 aa     0.462191         1.10340         1.33942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61727629     iterations=    12 aa    -0.740934        -1.09201        -2.50210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46719698     iterations=    10 aa     -1.96086         1.11962        -1.11337    
guidesymopt> BEST orientation guidesym value     -20.99674599     for aa      1.083557647        -1.854583057       -0.1747268177     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9753489     RMS=    0.7621364798E-02
guidesymcheck> mean and sd:         0.4091395964        0.3026895745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4224614273        0.3185134172 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4202780198        2.2359669297       -3.1304558994
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13349 E=    -120.554454786909     steps=   81 RMS= 0.77948E-02 Markov E=    -120.975348891158     t=      819.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13350 E=    -120.692515516421     steps=   58 RMS= 0.71787E-02 Markov E=    -120.975348891158     t=      819.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13351 E=    -120.358813383759     steps=  131 RMS= 0.71200E-02 Markov E=    -120.975348891158     t=      819.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13352 E=    -119.698243244072     steps=  160 RMS= 0.75295E-02 Markov E=    -120.975348891158     t=      819.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13353 E=    -120.682203321081     steps=   65 RMS= 0.70786E-02 Markov E=    -120.975348891158     t=      819.4
guidesymopt> initial guidesym value for identity orientation=    -19.94334838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12660184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03770377     iterations=    10 aa     0.869268        -1.36045        -1.79164    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81576849     iterations=     8 aa     0.663997         2.77694        0.856408    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75990065     iterations=    15 aa      2.34997       -0.328086       -0.802666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10783426     iterations=    10 aa      1.02969         1.40015       -0.924321    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89796256     iterations=    10 aa      1.78920        -1.21987        0.308005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04727515     iterations=     6 aa     -1.41575       -0.397384       -0.391118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05150459     iterations=    14 aa     -1.48669       -0.397340         1.23236    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89796256     iterations=     9 aa      2.33754        0.974051         1.30457    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89796256     iterations=    14 aa     -2.72389        -1.27821        -1.57049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75990065     iterations=     8 aa      1.71829         1.43529        0.687008E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08065123     iterations=     9 aa     0.707246E-01    -1.38855         1.90288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75990065     iterations=    13 aa      1.17180         1.94775        0.426061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20786874     iterations=    16 aa    -0.236708E-01    0.265297       -0.740643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48779260     iterations=    15 aa      1.56335         2.24807        -1.37351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12660184     iterations=    11 aa      2.70124         1.21925        0.133228E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48779260     iterations=    14 aa     -2.19695        0.517507        0.507915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48779260     iterations=    13 aa     0.697168       -0.620125       -0.598694E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89796256     iterations=    16 aa      2.14958       -0.595589        0.675704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48779260     iterations=    11 aa     0.738740       -0.570052        0.693849E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10783426     iterations=     7 aa      1.58327         1.01516        -1.44116    
guidesymopt> BEST orientation guidesym value     -20.89796256     for aa      1.789201356        -1.219867814        0.3080047271     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6822033     RMS=    0.7078618288E-02
guidesymcheck> mean and sd:         0.4065173579        0.2920247976 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3570107613        1.3570107613       -2.9740286261
guidesymcheck> mean and sd:         0.4166234234        0.3216208968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6700164537        2.4107486855       -3.0439629419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13354 E=    -119.682399451545     steps=  171 RMS= 0.78664E-02 Markov E=    -120.682203321081     t=      819.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13355 E=    -119.439648257225     steps=  137 RMS= 0.73734E-02 Markov E=    -120.682203321081     t=      819.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13356 E=    -119.866952463631     steps=  126 RMS= 0.78004E-02 Markov E=    -120.682203321081     t=      819.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13357 E=    -120.261459484676     steps=   78 RMS= 0.55268E-02 Markov E=    -120.682203321081     t=      819.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13358 E=    -120.240227994189     steps=   78 RMS= 0.60840E-02 Markov E=    -120.682203321081     t=      819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13359 E=    -119.723931784567     steps=  151 RMS= 0.67410E-02 Markov E=    -120.682203321081     t=      819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13360 E=    -119.874673031086     steps=  108 RMS= 0.76584E-02 Markov E=    -120.682203321081     t=      819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13361 E=    -120.074705275331     steps=   73 RMS= 0.79818E-02 Markov E=    -120.682203321081     t=      819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13362 E=    -120.284779673868     steps=  100 RMS= 0.49300E-02 Markov E=    -120.682203321081     t=      820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13363 E=    -120.404867023654     steps=  112 RMS= 0.72687E-02 Markov E=    -120.682203321081     t=      820.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13364 E=    -120.695642719554     steps=   89 RMS= 0.74950E-02 Markov E=    -120.682203321081     t=      820.1
guidesymopt> initial guidesym value for identity orientation=    -20.03851102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76720533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92358002     iterations=     7 aa     -1.00888        -1.76615         2.37024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15610926     iterations=     8 aa     -1.28603        0.969707        0.623601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68983388     iterations=    20 aa      1.93045        -2.18228        -1.36262    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76720533     iterations=    19 aa     0.584347       -0.724582       -0.469414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23113877     iterations=     8 aa     -3.02469        0.348154        0.205242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36923587     iterations=    18 aa     -1.81609         1.42347        -1.17840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51384774     iterations=    14 aa     -2.12263       -0.535359       -0.748307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96812705     iterations=    10 aa    -0.305311        -1.60450         2.85448    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97010251     iterations=    11 aa     -1.14409       -0.869591         2.68134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06421182     iterations=     8 aa     -1.39728       -0.855768         1.00683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40420221     iterations=     7 aa     -1.70926         1.26941        0.564086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76720533     iterations=    15 aa     -2.33292       -0.491790        0.886705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23113877     iterations=    21 aa     0.783449         2.91391       -0.164726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51384774     iterations=     8 aa     0.970643        0.466735       -0.784239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32961388     iterations=    13 aa      1.07441        -2.35039        0.845998E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97010251     iterations=     9 aa     -1.03423        0.204963         1.22178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95448135     iterations=     6 aa    -0.433696         1.78160         1.06046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81437723     iterations=     8 aa     0.195646        -1.09195         2.11837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00741127     iterations=    14 aa     0.223474        -1.49512        0.386615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76720533     iterations=    13 aa     -1.44127        -2.53398         1.43635    
guidesymopt> BEST orientation guidesym value     -20.97010251     for aa     -1.034225221        0.2049625790         1.221784239     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6956427     RMS=    0.7494997279E-02
guidesymcheck> mean and sd:         0.4041583619        0.3116938282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3874535234        1.3874535234       -2.9115072250
guidesymcheck> mean and sd:         0.4131434146        0.3331809149 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13365 E=    -120.229092258387     steps=   91 RMS= 0.68760E-02 Markov E=    -120.695642719554     t=      820.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13366 E=    -120.671185505620     steps=   87 RMS= 0.65418E-02 Markov E=    -120.695642719554     t=      820.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13367 E=    -120.425407966080     steps=   99 RMS= 0.66495E-02 Markov E=    -120.695642719554     t=      820.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13368 E=    -119.384778287092     steps=  156 RMS= 0.63874E-02 Markov E=    -120.695642719554     t=      820.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13369 E=    -120.114699883931     steps=  213 RMS= 0.62320E-02 Markov E=    -120.695642719554     t=      820.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13370 E=    -120.067186355681     steps=   90 RMS= 0.59035E-02 Markov E=    -120.695642719554     t=      820.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13371 E=    -118.673514406986     steps=   99 RMS= 0.56568E-02 Markov E=    -120.695642719554     t=      820.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13372 E=    -120.694729955644     steps=   62 RMS= 0.71235E-02 Markov E=    -120.695642719554     t=      820.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13373 E=    -120.310761465673     steps=  131 RMS= 0.54502E-02 Markov E=    -120.694729955644     t=      820.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13374 E=    -120.235525666704     steps=   98 RMS= 0.79276E-02 Markov E=    -120.694729955644     t=      820.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13375 E=    -120.709052639052     steps=   72 RMS= 0.70729E-02 Markov E=    -120.694729955644     t=      820.8
guidesymopt> initial guidesym value for identity orientation=    -20.02986357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87131238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87131238     iterations=    13 aa     0.950919       -0.533327E-01     1.04489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85431009     iterations=    10 aa    -0.956062       -0.181077E-01    -1.04864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95392687     iterations=    14 aa    -0.741165        -3.00403       -0.499246    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96382626     iterations=    17 aa     0.509079         1.09060        -2.07688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38666141     iterations=    10 aa      1.00597        0.426427        0.942851E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96382626     iterations=     9 aa     -1.14942       -0.705228         2.51761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87131238     iterations=    14 aa    -0.701842         2.22160       -0.682138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54445165     iterations=    11 aa     0.180135         1.07607        0.876265    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96382626     iterations=    13 aa     0.328397         1.09451        -1.82296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87131238     iterations=    12 aa     0.885052         2.47545        -1.23081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54445165     iterations=     8 aa    -0.890264        -1.90192        0.257912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02231259     iterations=    11 aa     -2.73048       -0.575740        0.196681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19502859     iterations=    11 aa      1.15062        0.858803        -1.06278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37118804     iterations=     9 aa      1.26335       -0.107469         1.89039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06811359     iterations=    10 aa    -0.317910         2.33142        -2.12493    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96382626     iterations=    13 aa    -0.764959E-01    -2.29595       -0.823611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46215701     iterations=    20 aa     -1.22197        -2.40202       -0.543459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46215701     iterations=    11 aa    -0.166521        0.531573       -0.166367E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96382626     iterations=    11 aa      2.18207       -0.562104        0.679166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08400453     iterations=    12 aa     -1.07489        0.707721        -1.07627    
guidesymopt> BEST orientation guidesym value     -20.96382626     for aa    -0.7649591407E-01    -2.295945273       -0.8236114904     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7090526     RMS=    0.7072894807E-02
guidesymcheck> mean and sd:         0.4130354418        0.3255084969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4934059517        1.4934059517       -3.3206607225
guidesymcheck> mean and sd:         0.4037356607        0.2985565566 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13376 E=    -120.471560635013     steps=   84 RMS= 0.71514E-02 Markov E=    -120.709052639052     t=      820.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13377 E=    -118.691436327663     steps=  143 RMS= 0.67372E-02 Markov E=    -120.709052639052     t=      821.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13378 E=    -120.915785967508     steps=   63 RMS= 0.77288E-02 Markov E=    -120.709052639052     t=      821.0
guidesymopt> initial guidesym value for identity orientation=    -20.10394613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97528866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52495137     iterations=    12 aa     -2.01109       -0.449687       -0.268383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66419124     iterations=    20 aa    -0.181632         1.15794         1.42524    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97528866     iterations=    37 aa      1.81117        -1.19680        0.358429    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22598209     iterations=    15 aa      1.21770         1.36791        -1.92244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83340379     iterations=    19 aa     0.754393       -0.500706        0.904637E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93940059     iterations=    11 aa      2.25953        -1.02657        -1.03094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52495137     iterations=    10 aa    -0.182644E-01    -2.36022         1.29457    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97528866     iterations=    14 aa     -1.17150       -0.902815         2.73086    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97528866     iterations=    13 aa    -0.753026        0.654164        0.327111    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97528866     iterations=    11 aa    -0.910989        -2.23934        -1.14412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66419124     iterations=    11 aa    -0.219707        -2.13530        0.644975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15333105     iterations=     7 aa    -0.553252         2.06582         1.87641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25555721     iterations=    11 aa      1.14073        -1.86511        -1.33236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83340379     iterations=    14 aa     -1.82257         1.29630        0.177476E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93940059     iterations=    11 aa    -0.540636       -0.744029        0.632877    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97528866     iterations=    12 aa      2.35452        0.110540         1.03123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93940059     iterations=    13 aa      1.73330         1.41905        0.909793E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32429805     iterations=    14 aa     -1.35508         1.07898         1.99445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22598209     iterations=    13 aa     -1.09054         1.01082        0.503449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83340379     iterations=    16 aa    -0.451485        -1.11946        -2.40473    
guidesymopt> BEST orientation guidesym value     -20.97528866     for aa    -0.7530258047        0.6541639825        0.3271105149     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9157860     RMS=    0.7728813360E-02
guidesymcheck> mean and sd:         0.4286911116        0.3200657910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5084616839        1.5084616839       -3.0674819776
guidesymcheck> mean and sd:         0.4228701746        0.3126043336 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13379 E=    -119.598507834635     steps=  128 RMS= 0.70848E-02 Markov E=    -120.915785967508     t=      821.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13380 E=    -120.915818357177     steps=   62 RMS= 0.58778E-02 Markov E=    -120.915785967508     t=      821.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13381 E=    -118.978484941694     steps=  148 RMS= 0.66389E-02 Markov E=    -120.915818357177     t=      821.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13382 E=    -120.871837491014     steps=   71 RMS= 0.70982E-02 Markov E=    -120.915818357177     t=      821.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13383 E=    -119.738870155752     steps=  105 RMS= 0.79006E-02 Markov E=    -120.915818357177     t=      821.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13384 E=    -119.973631761386     steps=   79 RMS= 0.58001E-02 Markov E=    -120.915818357177     t=      821.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13385 E=    -121.021188379678     steps=   85 RMS= 0.75972E-02 Markov E=    -120.915818357177     t=      821.4
guidesymopt> initial guidesym value for identity orientation=    -19.94197905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01825720    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.04003706     iterations=     8 aa     0.245291        -1.53212       -0.578977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96106013     iterations=     8 aa     0.401874        -1.09909         1.06810    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70622194     iterations=    19 aa    -0.922662       -0.315536E-01    -1.08836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36370267     iterations=    12 aa    -0.486357        -2.31049         1.00428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37087435     iterations=    16 aa     0.660378E-01     1.05077         1.31006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37087435     iterations=     9 aa    -0.855114        -2.03081        0.431560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00148858     iterations=     9 aa    -0.203440         1.69230        -2.40754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37087435     iterations=     9 aa    -0.337956        -2.23595        0.701764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59708423     iterations=    10 aa    -0.595231         2.42167        0.978720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01825720     iterations=    10 aa    -0.109985       -0.656559E-01     1.19162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07866778     iterations=     8 aa     0.500977E-01    -1.45281        0.227865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09810300     iterations=    10 aa     -2.36680       -0.746118       -0.165035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62301691     iterations=     7 aa    -0.134412        -1.08172        -2.03233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36370267     iterations=    11 aa    -0.807778        -2.15307        0.855282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09810300     iterations=    14 aa    -0.640053        -2.53026        0.664310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91519561     iterations=     6 aa      1.18951       -0.152460        0.168661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07866778     iterations=    10 aa     0.529989        -1.39822        0.760278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20353873     iterations=    18 aa      1.59354        0.346268        -1.64315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61223639     iterations=     7 aa    -0.780859        -1.08332        -2.56517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37087435     iterations=    16 aa     -2.04354       -0.835421       -0.457676    
guidesymopt> BEST orientation guidesym value     -20.70622194     for aa    -0.9226622865       -0.3155361921E-01    -1.088364257     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0211884     RMS=    0.7597176233E-02
guidesymcheck> mean and sd:         0.4699704089        0.3891172167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0572737173        2.0572737173       -3.5081709141
guidesymcheck> mean and sd:         0.4362447002        0.3283481596 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6910365460        2.5771140001       -3.4988176876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13386 E=    -121.020698876036     steps=   68 RMS= 0.75664E-02 Markov E=    -121.021188379678     t=      821.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13387 E=    -120.173867919266     steps=  124 RMS= 0.67787E-02 Markov E=    -121.020698876036     t=      821.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13388 E=    -120.346266259449     steps=   80 RMS= 0.55022E-02 Markov E=    -121.020698876036     t=      821.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13389 E=    -120.683997813945     steps=   61 RMS= 0.51162E-02 Markov E=    -121.020698876036     t=      821.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13390 E=    -120.298122442070     steps=  117 RMS= 0.72969E-02 Markov E=    -121.020698876036     t=      821.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13391 E=    -119.876720028411     steps=  181 RMS= 0.64789E-02 Markov E=    -121.020698876036     t=      821.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13392 E=    -120.401960006711     steps=  106 RMS= 0.79785E-02 Markov E=    -121.020698876036     t=      821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13393 E=    -119.527236842150     steps=   78 RMS= 0.68938E-02 Markov E=    -121.020698876036     t=      821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13394 E=    -119.899687231420     steps=   88 RMS= 0.62124E-02 Markov E=    -121.020698876036     t=      822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13395 E=    -121.019607856118     steps=   77 RMS= 0.77961E-02 Markov E=    -121.020698876036     t=      822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13396 E=    -120.768087313626     steps=  104 RMS= 0.59285E-02 Markov E=    -121.019607856118     t=      822.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13397 E=    -120.411310641415     steps=   83 RMS= 0.54597E-02 Markov E=    -121.019607856118     t=      822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13398 E=    -121.019953888653     steps=   70 RMS= 0.78254E-02 Markov E=    -121.019607856118     t=      822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13399 E=    -119.713697101670     steps=   85 RMS= 0.65321E-02 Markov E=    -121.019953888653     t=      822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13400 E=    -120.063962714418     steps=   68 RMS= 0.76022E-02 Markov E=    -121.019953888653     t=      822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13401 E=    -121.018919475653     steps=   56 RMS= 0.66723E-02 Markov E=    -121.019953888653     t=      822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13402 E=    -119.720153558555     steps=  148 RMS= 0.48440E-02 Markov E=    -121.018919475653     t=      822.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13403 E=    -119.470665988245     steps=  130 RMS= 0.67741E-02 Markov E=    -121.018919475653     t=      822.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13404 E=    -119.261349509434     steps=   92 RMS= 0.71506E-02 Markov E=    -121.018919475653     t=      822.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13405 E=    -119.463865582284     steps=   88 RMS= 0.64703E-02 Markov E=    -121.018919475653     t=      822.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13406 E=    -121.009098903155     steps=   60 RMS= 0.76197E-02 Markov E=    -121.018919475653     t=      822.6
guidesymopt> initial guidesym value for identity orientation=    -19.98525480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10863004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53574700     iterations=     9 aa     -1.58619         1.46135        0.898659E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53574700     iterations=    11 aa      1.10364        0.950188         2.70807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41233530     iterations=    11 aa     -2.56628       -0.728989         1.05774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33439169     iterations=     8 aa     0.817141        -1.35400        -2.57791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10076591     iterations=    10 aa     -2.13325        0.529232         2.00813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42272060     iterations=    14 aa     0.109303        -2.19308        0.814144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08597644     iterations=     8 aa     -1.06235         1.23400        0.287864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08597644     iterations=     7 aa     0.317469         1.70503        -1.07294    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86130227     iterations=    16 aa    -0.929894       -0.825507E-01   -0.897818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23266539     iterations=     7 aa     0.695338E-01    -2.28667        0.580779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33439169     iterations=    10 aa      1.12956        0.462262E-01   -0.775648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10863004     iterations=     8 aa    -0.385691E-01   -0.107523        0.914060    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86130227     iterations=    11 aa     0.276184        -1.12518         2.26933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08597644     iterations=     7 aa    -0.801507         1.40860       -0.100967E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33439169     iterations=     9 aa     -2.10726        0.423689       -0.819642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37187177     iterations=    12 aa     0.596815        0.635630        0.165810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85188081     iterations=    12 aa      2.38524        0.846401         1.29541    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86130227     iterations=     7 aa      2.19039        0.572830       -0.339415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42333789     iterations=    11 aa      2.45557         1.23848        -1.62064    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86130227     iterations=     6 aa      2.33271       -0.364312       -0.757192    
guidesymopt> BEST orientation guidesym value     -20.86130227     for aa    -0.9298941452       -0.8255067664E-01   -0.8978179603     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0090989     RMS=    0.7619715580E-02
guidesymcheck> mean and sd:         0.4337341536        0.3442929334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6723573023        1.6723573023       -3.0366008165
guidesymcheck> mean and sd:         0.4250642409        0.3397005525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13407 E=    -119.407417919442     steps=   71 RMS= 0.79518E-02 Markov E=    -121.009098903155     t=      822.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13408 E=    -118.845285521298     steps=   68 RMS= 0.77160E-02 Markov E=    -121.009098903155     t=      822.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13409 E=    -119.317667297988     steps=   56 RMS= 0.77638E-02 Markov E=    -121.009098903155     t=      822.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13410 E=    -120.417255124150     steps=   88 RMS= 0.69049E-02 Markov E=    -121.009098903155     t=      822.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13411 E=    -119.518224802137     steps=   61 RMS= 0.75105E-02 Markov E=    -121.009098903155     t=      822.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13412 E=    -121.099192124920     steps=  110 RMS= 0.74693E-02 Markov E=    -121.009098903155     t=      822.9
guidesymopt> initial guidesym value for identity orientation=    -19.92230792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76501378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13132819     iterations=     9 aa    -0.248749        0.277571         1.71075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35356687     iterations=    11 aa      2.38181        -1.76428         1.46445    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76501378     iterations=    13 aa    -0.976650E-01     1.02627        -1.03270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35356687     iterations=    10 aa     0.988831        0.105465        -1.18645    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85854948     iterations=     6 aa      1.13857        -1.98126        -2.06963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22458026     iterations=    13 aa    -0.726574        -2.50095       -0.462052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96485032     iterations=     8 aa    -0.987809        -1.51242        -1.63476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97537342     iterations=    11 aa     0.104348         2.30809        -2.21691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35356687     iterations=     8 aa    -0.453152        -2.25317        0.673997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13132819     iterations=    10 aa     0.737900        -2.73535        0.181412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13132819     iterations=    10 aa     0.435708        0.635028E-01    -2.55552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01982910     iterations=     6 aa    -0.423576E-01    0.261272        -2.83498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69324848     iterations=     9 aa     -1.42990         2.42700         1.34594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01982910     iterations=    11 aa     -3.28960        0.471404        0.474628E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81744574     iterations=    13 aa     0.990735       -0.699895       -0.650883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96342252     iterations=     8 aa    -0.176200       -0.773519       -0.821969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96485032     iterations=     8 aa    -0.891655         1.33398        0.153116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00431203     iterations=     9 aa     0.509294         1.42124        -1.99680    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76501378     iterations=    14 aa     -1.42556        -2.10198        -1.28877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01982910     iterations=    10 aa    -0.184510         3.13128        0.289357    
guidesymopt> BEST orientation guidesym value     -20.76501378     for aa     -1.425559140        -2.101977151        -1.288765710     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0991921     RMS=    0.7469299278E-02
guidesymcheck> mean and sd:         0.4457104728        0.3399060721 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4398956501        0.3319721366 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13413 E=    -119.341085954771     steps=   96 RMS= 0.79474E-02 Markov E=    -121.099192124920     t=      823.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13414 E=    -120.649986387063     steps=  119 RMS= 0.71862E-02 Markov E=    -121.099192124920     t=      823.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13415 E=    -120.959979883531     steps=   66 RMS= 0.58648E-02 Markov E=    -121.099192124920     t=      823.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13416 E=    -120.416843922777     steps=   62 RMS= 0.63427E-02 Markov E=    -121.099192124920     t=      823.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13417 E=    -120.153549442531     steps=  142 RMS= 0.65594E-02 Markov E=    -121.099192124920     t=      823.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13418 E=    -120.313607236170     steps=   83 RMS= 0.64886E-02 Markov E=    -121.099192124920     t=      823.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13419 E=    -120.392917466412     steps=  176 RMS= 0.74543E-02 Markov E=    -121.099192124920     t=      823.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13420 E=    -121.022098147715     steps=   75 RMS= 0.48590E-02 Markov E=    -121.099192124920     t=      823.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13421 E=    -120.020796601889     steps=  116 RMS= 0.72444E-02 Markov E=    -121.099192124920     t=      823.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13422 E=    -119.691013414001     steps=   72 RMS= 0.74081E-02 Markov E=    -121.099192124920     t=      823.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13423 E=    -119.723236464151     steps=   98 RMS= 0.69000E-02 Markov E=    -121.099192124920     t=      823.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13424 E=    -119.349400366654     steps=  135 RMS= 0.75040E-02 Markov E=    -121.099192124920     t=      823.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13425 E=    -120.308820368846     steps=   82 RMS= 0.57684E-02 Markov E=    -121.099192124920     t=      823.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13426 E=    -120.785728826560     steps=   64 RMS= 0.61459E-02 Markov E=    -121.099192124920     t=      823.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13427 E=    -121.118326441553     steps=  105 RMS= 0.71386E-02 Markov E=    -121.099192124920     t=      823.8
guidesymopt> initial guidesym value for identity orientation=    -19.86219313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80642041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62447958     iterations=     6 aa    -0.778769         1.02197        -2.69378    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80642041     iterations=    20 aa    -0.333601        -2.29230       -0.892689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24302267     iterations=    19 aa     0.867576         1.82997       -0.886187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12170800     iterations=    15 aa     0.918620        -2.70005        0.245811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31151076     iterations=    10 aa    -0.972707         2.59429        -1.68238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01170608     iterations=    11 aa      1.37518       -0.788956       -0.823394    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82102108     iterations=     6 aa    -0.468449         1.47032        -1.21312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90269787     iterations=    13 aa     -1.17006       -0.339116        0.448252    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80642041     iterations=    13 aa      2.18602         1.70099         1.47311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01663428     iterations=    14 aa    -0.252835         1.63318        0.110207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69675140     iterations=     8 aa    -0.214766       -0.685584         2.36885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00459891     iterations=    11 aa    -0.114884        0.367005E-01    -1.84189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82102108     iterations=     6 aa     -1.42437       -0.908877         1.72977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62447958     iterations=    13 aa    -0.912977       -0.934832E-01   -0.861142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88069540     iterations=    12 aa     0.530268         1.52531        -1.43512    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39324764     iterations=    17 aa    -0.716285         1.08290         2.13259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39324764     iterations=    14 aa     0.313878        -2.22093        0.870568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62447958     iterations=    17 aa    -0.338158         2.53057         1.10204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10089579     iterations=     7 aa     -1.04449        -1.39829       -0.452226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51148763     iterations=    14 aa    -0.440868        -1.13670        -2.03734    
guidesymopt> BEST orientation guidesym value     -20.80642041     for aa      2.186015848         1.700989359         1.473110192     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1183264     RMS=    0.7138611963E-02
guidesymcheck> mean and sd:         0.4147481722        0.3184087451 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3707978936        1.3707978936       -3.7226325341
guidesymcheck> mean and sd:         0.4338489177        0.3309618128 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13428 E=    -120.175836974443     steps=   68 RMS= 0.70040E-02 Markov E=    -121.118326441553     t=      823.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13429 E=    -120.577204991240     steps=  124 RMS= 0.48004E-02 Markov E=    -121.118326441553     t=      824.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13430 E=    -120.799946932599     steps=  103 RMS= 0.72216E-02 Markov E=    -121.118326441553     t=      824.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13431 E=    -119.636354791287     steps=   68 RMS= 0.62952E-02 Markov E=    -121.118326441553     t=      824.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13432 E=    -120.475056270293     steps=   82 RMS= 0.66603E-02 Markov E=    -121.118326441553     t=      824.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13433 E=    -121.117250046597     steps=   57 RMS= 0.62868E-02 Markov E=    -121.118326441553     t=      824.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13434 E=    -121.117426500385     steps=   89 RMS= 0.74012E-02 Markov E=    -121.117250046597     t=      824.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13435 E=    -121.015402329415     steps=   88 RMS= 0.73711E-02 Markov E=    -121.117426500385     t=      824.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13436 E=    -121.119638039307     steps=   59 RMS= 0.48899E-02 Markov E=    -121.117426500385     t=      824.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13437 E=    -121.118056510763     steps=   74 RMS= 0.78320E-02 Markov E=    -121.119638039307     t=      824.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13438 E=    -121.118890787855     steps=   61 RMS= 0.73873E-02 Markov E=    -121.118056510763     t=      824.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13439 E=    -121.099749762226     steps=   81 RMS= 0.56793E-02 Markov E=    -121.118890787855     t=      824.4
guidesymopt> initial guidesym value for identity orientation=    -19.88604047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84544626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12135699     iterations=    16 aa     -1.76473       -0.692797        -1.24554    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84544626     iterations=    17 aa     0.928044        0.994396        -2.54640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05538065     iterations=     8 aa     0.343250       -0.128011         2.01997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47744184     iterations=    10 aa      1.10642        0.510422E-02     1.48051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41491661     iterations=     6 aa    -0.988188         1.03669         2.61335    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12135699     iterations=     9 aa      1.88605       -0.350046        -2.20095    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84544626     iterations=    15 aa     -1.17632       -0.618235         2.46776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12135699     iterations=     8 aa    -0.558004        -1.62543       -0.562919E-03
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84544626     iterations=     9 aa    -0.492143        0.842657       -0.270667    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84544626     iterations=    24 aa    -0.109093E-01     1.04278        -1.21776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83851416     iterations=     9 aa     0.646689         1.77877        -2.18661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37918279     iterations=    12 aa     -2.31647       -0.680855        0.926402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83851416     iterations=     9 aa      1.09242         1.77032        -2.43424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26164072     iterations=    16 aa     0.203314       -0.798542       -0.650341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67704465     iterations=    10 aa      1.61042         1.58386        0.235959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47744184     iterations=     7 aa     0.848079         2.29024        -1.19264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12135699     iterations=    10 aa    -0.128252        -1.72854        0.378763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89657284     iterations=     7 aa    -0.870241        -1.74044         1.30644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35841593     iterations=    26 aa     -2.11240        0.284615       -0.729302    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84544626     iterations=    20 aa     -1.31461        -2.15788        -1.25569    
guidesymopt> BEST orientation guidesym value     -20.84544626     for aa     0.9171767864        0.9975952836        -2.534147491     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0997498     RMS=    0.5679259943E-02
guidesymcheck> mean and sd:         0.4240345699        0.3183986160 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4116717153        0.3165683491 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4801143326        2.6035837601       -3.6673745471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13440 E=    -121.119540522972     steps=   59 RMS= 0.44145E-02 Markov E=    -121.099749762226     t=      824.5
guidesymopt> initial guidesym value for identity orientation=    -19.87207570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81470926    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18290579     iterations=    19 aa      1.58678        -2.05781        0.255375    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81470926     iterations=    18 aa      1.86639        -1.15676        0.386412    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02503474     iterations=    27 aa    -0.693176E-01   -0.767913E-01   -0.707639E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81470926     iterations=    10 aa     -1.14905       -0.196504         1.92935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02620979     iterations=    13 aa     0.216726       -0.236997         1.08095    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81470926     iterations=     9 aa      2.32914         1.21963         1.36274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65876143     iterations=    11 aa    -0.818980        0.918419        -2.54346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18290579     iterations=    22 aa      2.59261       -0.872653        0.638486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18290579     iterations=    11 aa     0.804694        0.292186        -2.94876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09048927     iterations=     8 aa     0.690330        -2.75474        0.198201    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81470926     iterations=    10 aa     -1.05852        0.134588         1.40336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98549171     iterations=    11 aa    -0.360427E-01     1.83141        -2.07361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37559578     iterations=    13 aa     -2.10393         1.77454        -1.53508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98549171     iterations=    16 aa     -1.08964        -1.28883         1.75372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02503474     iterations=    19 aa     0.990145E-02   -0.115465         1.63099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68054810     iterations=     9 aa     -2.55963         1.15465       -0.212244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08701741     iterations=    11 aa     -2.01675       -0.219985        -1.59727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99793692     iterations=     9 aa      1.42944        0.632798        0.673339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48158055     iterations=    10 aa      1.10998       -0.108674E-02     1.48664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37559578     iterations=    12 aa     -1.77819        -1.19601       -0.339734    
guidesymopt> BEST orientation guidesym value     -20.81470926     for aa     -1.058523213        0.1345881848         1.403359610     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1195405     RMS=    0.4414494783E-02
guidesymcheck> mean and sd:         0.4310277146        0.3181950261 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4103179467        0.3113708766 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4887407781        2.5707715064       -3.7163147539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13441 E=    -120.325711063473     steps=  138 RMS= 0.60045E-02 Markov E=    -121.119540522972     t=      824.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13442 E=    -120.287667122408     steps=  121 RMS= 0.73993E-02 Markov E=    -121.119540522972     t=      824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13443 E=    -118.863194838749     steps=  139 RMS= 0.69583E-02 Markov E=    -121.119540522972     t=      824.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13444 E=    -121.013323830116     steps=  114 RMS= 0.67887E-02 Markov E=    -121.119540522972     t=      824.8
guidesymopt> initial guidesym value for identity orientation=    -19.99887665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10955060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97176265     iterations=    12 aa      1.85240        -1.09524         1.03984    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71008877     iterations=     9 aa    -0.777678       -0.443277       -0.575513    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71008877     iterations=     6 aa    -0.895106       -0.242118        -1.04739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40063640     iterations=    23 aa     0.988604        0.464402       -0.871082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40063640     iterations=    12 aa     -2.24898       -0.177073       -0.979666    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88130148     iterations=     5 aa      2.14217        -1.35366        -1.11320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85524759     iterations=    10 aa    -0.232583E-01     1.05040        -1.17185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85524759     iterations=    13 aa     -1.02828        0.246375         1.22696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40063640     iterations=    14 aa     0.939059        0.534526       -0.730342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55178578     iterations=    10 aa     0.284160       -0.978135       -0.901886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16915271     iterations=    14 aa      1.02782         1.21172       -0.626847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19401332     iterations=    20 aa      1.14358        -1.61309         1.32862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18561248     iterations=    13 aa      1.42603       -0.741240       -0.419347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03675753     iterations=    10 aa      1.68055        0.187816       -0.530407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97176265     iterations=    11 aa    -0.481860        -1.97306       -0.566861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34863889     iterations=    14 aa     -1.99541         1.06337        -1.13938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85524759     iterations=    13 aa    -0.109610        -2.27120       -0.796904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85524759     iterations=    13 aa     0.664436        -2.08189       -0.407201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85524759     iterations=    18 aa     -2.52830        -1.42283        -1.53877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16915271     iterations=    16 aa     0.806168         1.34311       -0.371874    
guidesymopt> BEST orientation guidesym value     -20.88130148     for aa      2.142168131        -1.353656775        -1.113199620     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0133238     RMS=    0.6788720447E-02
guidesymcheck> mean and sd:         0.4253682972        0.3439505695 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5328766100        1.5328766100       -3.2782044021
guidesymcheck> mean and sd:         0.4333375250        0.3473309765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6525336861        2.1687427991       -3.0812825850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13445 E=    -120.474722470848     steps=  109 RMS= 0.73871E-02 Markov E=    -121.013323830116     t=      824.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13446 E=    -119.394047537151     steps=  115 RMS= 0.79753E-02 Markov E=    -121.013323830116     t=      825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13447 E=    -119.853029565010     steps=   62 RMS= 0.74013E-02 Markov E=    -121.013323830116     t=      825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13448 E=    -120.802311862649     steps=   96 RMS= 0.76996E-02 Markov E=    -121.013323830116     t=      825.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13449 E=    -121.015726628583     steps=   92 RMS= 0.50649E-02 Markov E=    -121.013323830116     t=      825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13450 E=    -121.015229212656     steps=   73 RMS= 0.70458E-02 Markov E=    -121.015726628583     t=      825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13451 E=    -121.014621502978     steps=   54 RMS= 0.77880E-02 Markov E=    -121.015229212656     t=      825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13452 E=    -120.344861849108     steps=   65 RMS= 0.75425E-02 Markov E=    -121.014621502978     t=      825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13453 E=    -119.493543776019     steps=  112 RMS= 0.64436E-02 Markov E=    -121.014621502978     t=      825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13454 E=    -120.386197397812     steps=   59 RMS= 0.63989E-02 Markov E=    -121.014621502978     t=      825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13455 E=    -119.540029127656     steps=  133 RMS= 0.79239E-02 Markov E=    -121.014621502978     t=      825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13456 E=    -121.014875620785     steps=   76 RMS= 0.74771E-02 Markov E=    -121.014621502978     t=      825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13457 E=    -121.013698147349     steps=   61 RMS= 0.72813E-02 Markov E=    -121.014875620785     t=      825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13458 E=    -119.068597569893     steps=   95 RMS= 0.74360E-02 Markov E=    -121.013698147349     t=      825.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13459 E=    -119.602102374371     steps=   98 RMS= 0.61341E-02 Markov E=    -121.013698147349     t=      825.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13460 E=    -119.652094347740     steps=  110 RMS= 0.68542E-02 Markov E=    -121.013698147349     t=      825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13461 E=    -120.550547667730     steps=  113 RMS= 0.79874E-02 Markov E=    -121.013698147349     t=      825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13462 E=    -119.836988616138     steps=  118 RMS= 0.55272E-02 Markov E=    -121.013698147349     t=      825.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13463 E=    -119.664897090377     steps=  109 RMS= 0.68037E-02 Markov E=    -121.013698147349     t=      825.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13464 E=    -120.305689801517     steps=   88 RMS= 0.65917E-02 Markov E=    -121.013698147349     t=      825.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13465 E=    -121.013651147167     steps=   68 RMS= 0.72526E-02 Markov E=    -121.013698147349     t=      826.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13466 E=    -120.038156439930     steps=  105 RMS= 0.70801E-02 Markov E=    -121.013651147167     t=      826.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13467 E=    -118.808434041866     steps=   85 RMS= 0.71576E-02 Markov E=    -121.013651147167     t=      826.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13468 E=    -120.350320847202     steps=   91 RMS= 0.78614E-02 Markov E=    -121.013651147167     t=      826.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13469 E=    -121.020540294850     steps=   78 RMS= 0.65859E-02 Markov E=    -121.013651147167     t=      826.2
guidesymopt> initial guidesym value for identity orientation=    -20.01952609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08661989    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58748201     iterations=     9 aa     -2.24323        0.330393        0.681034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22094824     iterations=    13 aa    -0.591844E-02    0.624252       -0.583251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24739791     iterations=    12 aa     -2.33579        -1.72799       -0.368252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79779579     iterations=     8 aa    -0.987445        0.229239E-01    0.362573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11607581     iterations=    11 aa      1.17128        -1.15159        -1.23078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40714326     iterations=    20 aa     -2.31256        0.507499        -1.12671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11722986     iterations=     7 aa      1.74364        0.137535        -1.88747    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65267009     iterations=    12 aa    -0.220630       -0.887736        0.998093    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91698953     iterations=    12 aa     -1.51131         2.40270         1.34920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34697332     iterations=     7 aa     -2.06050        0.812618        -1.01218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58748201     iterations=    22 aa     -1.97094        -1.92858         1.43553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84173232     iterations=    13 aa     0.655488        -2.06982       -0.399059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24739791     iterations=    15 aa    -0.118636        -2.80956        0.117618E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90385275     iterations=     7 aa     -1.19234         1.08917         1.35563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10981410     iterations=    22 aa      1.71232        0.400189        0.673872    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91698953     iterations=     9 aa      2.00607        -1.68842        -1.18648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11607581     iterations=    10 aa      1.33582        0.832451        0.881497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94312458     iterations=     6 aa     -2.05827         1.03395        -1.87924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48997590     iterations=     6 aa     -2.47190       -0.518355         1.31505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48434481     iterations=    13 aa     0.605356       -0.535748        0.425463    
guidesymopt> BEST orientation guidesym value     -20.91698953     for aa     -1.511308247         2.402697061         1.349201018     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0205403     RMS=    0.6585902484E-02
guidesymcheck> mean and sd:         0.4248907641        0.3504929489 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.5386183698        1.5386183698       -3.4992971781
      46        1.5736633262        1.5736633262       -3.2762643289
guidesymcheck> suggest replacing atom       46 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13470 E=     -120.0361650038 steps=   95 RMS= 0.68171E-02                               t=      826.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13471 E=     -119.6392621045 steps=   82 RMS= 0.64501E-02                               t=      826.3
guidesymcheck> mean and sd:         0.4174639626        0.3230435295 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4890234044        2.0816477605       -3.0316435831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13472 E=    -118.939295246915     steps=  175 RMS= 0.69855E-02 Markov E=    -121.020540294850     t=      826.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13473 E=    -120.245148649542     steps=  117 RMS= 0.66379E-02 Markov E=    -121.020540294850     t=      826.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13474 E=    -120.834129452114     steps=   66 RMS= 0.69052E-02 Markov E=    -121.020540294850     t=      826.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13475 E=    -120.131030606453     steps=  138 RMS= 0.78309E-02 Markov E=    -121.020540294850     t=      826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13476 E=    -119.905693851544     steps=  106 RMS= 0.65610E-02 Markov E=    -121.020540294850     t=      826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13477 E=    -121.125741048092     steps=   64 RMS= 0.61327E-02 Markov E=    -121.020540294850     t=      826.7
guidesymopt> initial guidesym value for identity orientation=    -20.04340050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76390205    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76390205     iterations=    19 aa     0.356249         2.39884        -1.06807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45032703     iterations=    10 aa     -2.26334       -0.102832       -0.925369    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87987042     iterations=    22 aa      1.30862        -1.71356       -0.389654E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45032703     iterations=    12 aa     -1.63965         2.50419        -1.62921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10324490     iterations=     8 aa     0.559451         1.28116       -0.147119    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89629177     iterations=     9 aa      2.34299       -0.351382       -0.725672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32579911     iterations=    12 aa      2.05219        -2.16051       -0.772453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52979745     iterations=    10 aa    -0.817438        -1.00255        -2.13264    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89629177     iterations=    17 aa     0.213318        -1.10220         2.21768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76390205     iterations=     9 aa     -2.31736       -0.168386        0.844936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76390205     iterations=    14 aa     -2.32579       -0.309898        0.903716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11143153     iterations=     5 aa     0.411459         1.67062        -1.18238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33993092     iterations=    12 aa    -0.874903        -1.96483        0.843339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87987042     iterations=    14 aa      2.13177       -0.666556        0.659311    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89629177     iterations=    12 aa    -0.842732       -0.288536       -0.421353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33993092     iterations=    11 aa     0.567565        -2.42341         1.49072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45032703     iterations=    12 aa      1.55938        -2.04917         1.42585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14770717     iterations=     9 aa     0.847704        -1.27718        0.904580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45032703     iterations=     9 aa     0.722860        0.733105       -0.110045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11143153     iterations=     7 aa      1.20750        -1.02007        0.533390    
guidesymopt> BEST orientation guidesym value     -20.89629177     for aa      2.342991715       -0.3513823140       -0.7256715062     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1257410     RMS=    0.6132665010E-02
guidesymcheck> mean and sd:         0.4675200701        0.4648958617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.6639407450        2.6639407450       -2.9756903292
guidesymcheck> mean and sd:         0.4402594106        0.3578212355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5992140426        1.8637105850       -3.2542902200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13478 E=    -119.625923351075     steps=   89 RMS= 0.67565E-02 Markov E=    -121.125741048092     t=      826.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13479 E=    -120.411428503801     steps=  138 RMS= 0.66780E-02 Markov E=    -121.125741048092     t=      826.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13480 E=    -120.654942820946     steps=   87 RMS= 0.61316E-02 Markov E=    -121.125741048092     t=      826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13481 E=    -121.124244833087     steps=   63 RMS= 0.69351E-02 Markov E=    -121.125741048092     t=      826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13482 E=    -120.230064197825     steps=  101 RMS= 0.63258E-02 Markov E=    -121.124244833087     t=      827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13483 E=    -119.972390338808     steps=   94 RMS= 0.76510E-02 Markov E=    -121.124244833087     t=      827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13484 E=    -119.683879015265     steps=   83 RMS= 0.77439E-02 Markov E=    -121.124244833087     t=      827.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13485 E=    -119.337965178584     steps=   87 RMS= 0.67358E-02 Markov E=    -121.124244833087     t=      827.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13486 E=    -119.145167551774     steps=  129 RMS= 0.75564E-02 Markov E=    -121.124244833087     t=      827.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13487 E=    -120.200421747262     steps=   74 RMS= 0.54270E-02 Markov E=    -121.124244833087     t=      827.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13488 E=    -120.805156653321     steps=   86 RMS= 0.64252E-02 Markov E=    -121.124244833087     t=      827.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13489 E=    -121.121614112826     steps=   64 RMS= 0.71742E-02 Markov E=    -121.124244833087     t=      827.3
guidesymopt> initial guidesym value for identity orientation=    -20.00787956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72569766    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72569766     iterations=     7 aa    -0.800507        -1.11856        -2.63985    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16496766     iterations=    14 aa      1.78442        0.894825        -1.61937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84900662     iterations=    11 aa     -1.13496       -0.450030         2.22726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72569766     iterations=    15 aa     -2.33111       -0.362090        0.934001    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87335480     iterations=    11 aa    -0.678441         1.18476        -2.89363    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87335480     iterations=    12 aa      1.08085        -2.78829        -1.38685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05520848     iterations=     9 aa    -0.367630       -0.159652        -2.61384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46259099     iterations=     6 aa     -2.43512       -0.577770E-01     1.17827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41578294     iterations=    10 aa     -1.93489       -0.938589       -0.475915    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87335480     iterations=    12 aa      1.58006        -2.31962        -1.32214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04508512     iterations=    11 aa     0.560792E-01     1.88480        -2.41259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84900662     iterations=    11 aa      1.24231        -1.80424       -0.129390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00876578     iterations=    10 aa     -2.82253        0.209957       -0.329191E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41578294     iterations=    13 aa     -2.16593       -0.447342       -0.756539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84900662     iterations=    48 aa    -0.919074        0.364080        0.876678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72569766     iterations=    11 aa     -2.24788        -1.12407         1.20447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16496766     iterations=     9 aa     -1.57960       -0.779045        -1.78921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41578294     iterations=    10 aa    -0.911472E-01    -2.21759        0.783782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84900662     iterations=    25 aa      2.38876        0.757623         1.18752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72569766     iterations=    18 aa     0.907076       -0.356458        0.625810    
guidesymopt> BEST orientation guidesym value     -20.87335480     for aa    -0.6784408086         1.184757399        -2.893633792     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1216141     RMS=    0.7174151731E-02
guidesymcheck> mean and sd:         0.4373025690        0.3555849028 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5503093488        1.5503093488       -3.2410604796
guidesymcheck> mean and sd:         0.4710323194        0.4770986827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.7353412941        3.5656844337       -2.9598109912
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13490 E=    -120.827891143171     steps=  140 RMS= 0.76397E-02 Markov E=    -121.121614112826     t=      827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13491 E=    -120.526517525596     steps=   80 RMS= 0.78419E-02 Markov E=    -121.121614112826     t=      827.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13492 E=    -119.661146535063     steps=   91 RMS= 0.52972E-02 Markov E=    -121.121614112826     t=      827.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13493 E=    -119.944122421953     steps=   75 RMS= 0.63247E-02 Markov E=    -121.121614112826     t=      827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13494 E=    -120.286585211899     steps=   67 RMS= 0.76288E-02 Markov E=    -121.121614112826     t=      827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13495 E=    -120.349964244516     steps=   77 RMS= 0.63876E-02 Markov E=    -121.121614112826     t=      827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13496 E=    -119.381952734923     steps=  141 RMS= 0.62407E-02 Markov E=    -121.121614112826     t=      827.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13497 E=    -120.214397378915     steps=  123 RMS= 0.69454E-02 Markov E=    -121.121614112826     t=      827.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13498 E=    -119.650444808734     steps=  139 RMS= 0.59277E-02 Markov E=    -121.121614112826     t=      827.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13499 E=    -121.125711775092     steps=   49 RMS= 0.44373E-02 Markov E=    -121.121614112826     t=      827.9
guidesymopt> initial guidesym value for identity orientation=    -20.04402999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76613929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04745857     iterations=     5 aa    -0.309115E-02    0.299024        -2.71814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24980090     iterations=     8 aa     0.157349        -2.79865        0.119431E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18599169     iterations=    10 aa      1.38561         1.03910       -0.974695    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87315303     iterations=    11 aa     0.806119         1.04424        -2.40893    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09715998     iterations=     8 aa     -2.64032        -1.20384        0.754574    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87315303     iterations=    19 aa      1.09542        0.958301        -2.72483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13970634     iterations=    11 aa      2.77400        -1.61842        0.786968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96063275     iterations=    13 aa      1.63333        -1.08096        -1.48036    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89684403     iterations=    23 aa    -0.940495        0.807331E-01    -1.19149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11425379     iterations=    14 aa     -1.67723        0.487311       -0.694901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18599169     iterations=     7 aa    -0.208868        -1.49372        0.229485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08481874     iterations=     8 aa     0.515323        -1.76354        0.877985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87315303     iterations=    13 aa     -1.22915        -2.18438        -1.24801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87315303     iterations=    14 aa     -1.17950       -0.585421         2.40236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52913716     iterations=     7 aa     -2.03968        0.872552        0.757396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87315303     iterations=     8 aa     -1.01118        -2.23754        -1.17623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11425379     iterations=     7 aa      1.31233        0.638198        0.436823    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89684403     iterations=    12 aa    -0.950609        0.244895        -1.49756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24980090     iterations=     9 aa      1.04801        -2.61677        0.165087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44697435     iterations=    14 aa     0.697516        0.756174       -0.488546E-01
guidesymopt> BEST orientation guidesym value     -20.89684403     for aa    -0.9506094953        0.2448945792        -1.497563497     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1257118     RMS=    0.4437256118E-02
guidesymcheck> mean and sd:         0.4383139714        0.3533987426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5517196622        1.5517196622       -3.2536433123
guidesymcheck> mean and sd:         0.4674621592        0.4642016234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.6291459994        3.4494532411       -2.9819203476
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13500 E=    -120.662247726760     steps=   75 RMS= 0.61018E-02 Markov E=    -121.125711775092     t=      828.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13501 E=    -120.447400050293     steps=   73 RMS= 0.76880E-02 Markov E=    -121.125711775092     t=      828.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13502 E=    -121.125612143645     steps=  109 RMS= 0.62955E-02 Markov E=    -121.125711775092     t=      828.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13503 E=    -121.125270874983     steps=   49 RMS= 0.60699E-02 Markov E=    -121.125612143645     t=      828.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13504 E=    -119.834931042419     steps=  151 RMS= 0.62446E-02 Markov E=    -121.125270874983     t=      828.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13505 E=    -120.397832548639     steps=  119 RMS= 0.74925E-02 Markov E=    -121.125270874983     t=      828.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13506 E=    -120.580877127298     steps=   66 RMS= 0.48908E-02 Markov E=    -121.125270874983     t=      828.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13507 E=    -120.359115131401     steps=   90 RMS= 0.76939E-02 Markov E=    -121.125270874983     t=      828.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13508 E=    -118.740456682666     steps=  195 RMS= 0.61563E-02 Markov E=    -121.125270874983     t=      828.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13509 E=    -120.705319291614     steps=  101 RMS= 0.72101E-02 Markov E=    -121.125270874983     t=      828.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13510 E=    -120.744876813251     steps=   77 RMS= 0.76160E-02 Markov E=    -121.125270874983     t=      828.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13511 E=    -120.750444569237     steps=   70 RMS= 0.38539E-02 Markov E=    -121.125270874983     t=      828.6
guidesymopt> initial guidesym value for identity orientation=    -20.05179817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71531878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40506661     iterations=    10 aa      1.38383        0.848342E-01     2.37473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20244811     iterations=    11 aa     -1.46538       -0.720280        0.983547    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71531878     iterations=     7 aa     0.505251       -0.828624       -0.450054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51774695     iterations=     9 aa     0.753731        0.683987       -0.201178    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00085053     iterations=    12 aa    -0.931090        0.459975        -1.91640    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00085053     iterations=     9 aa      1.22903         1.95708        0.452600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14603264     iterations=     6 aa     0.355936E-01     1.35914        -2.35000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51774695     iterations=    14 aa     0.387361        0.958987        0.619129    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00085053     iterations=    10 aa    -0.415113         2.54159         1.09851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86968810     iterations=     9 aa     -1.10613        0.915108E-01     1.48974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51774695     iterations=    16 aa     0.326292        0.989757        0.737939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20597536     iterations=    13 aa     0.430544        -1.53281        0.974515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09954618     iterations=    15 aa    -0.763540         1.38559       -0.195248E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86968810     iterations=    10 aa      1.97440       -0.949703        0.524368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20244811     iterations=    18 aa     0.948965        -1.47266        -1.25786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71531878     iterations=    15 aa    -0.680334        -1.10073        -2.41827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09954618     iterations=     8 aa     -1.46911        -1.36416        -1.97298    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00085053     iterations=     8 aa    -0.806089       -0.343752       -0.324114    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00085053     iterations=     8 aa    -0.646670       -0.590764        0.306746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23167360     iterations=     9 aa     -1.45864       -0.441963         1.38345    
guidesymopt> BEST orientation guidesym value     -21.00085053     for aa    -0.6466695390       -0.5907640120        0.3067455905     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7504446     RMS=    0.3853916390E-02
guidesymcheck> mean and sd:         0.4091502425        0.3410784081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6266141381        1.6266141381       -3.1182533081
guidesymcheck> mean and sd:         0.4076436837        0.3557726800 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13512 E=    -120.215090393788     steps=   80 RMS= 0.78155E-02 Markov E=    -120.750444569237     t=      828.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13513 E=    -119.822856820679     steps=   60 RMS= 0.54636E-02 Markov E=    -120.750444569237     t=      828.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13514 E=    -120.735713590261     steps=   55 RMS= 0.63654E-02 Markov E=    -120.750444569237     t=      828.8
guidesymopt> initial guidesym value for identity orientation=    -20.06804840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92786783    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72203360     iterations=    12 aa     0.305375       -0.945555       -0.829942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52570291     iterations=    12 aa     -2.00266       -0.401438       -0.322590    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04583801     iterations=    10 aa      2.30055       -0.999036       -0.976472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19519317     iterations=    14 aa     0.662707       -0.431919        -1.76692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13034142     iterations=     9 aa      1.67792        0.268580       -0.408508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92786783     iterations=     7 aa     -1.41410        -2.13044        -1.31793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72203360     iterations=    10 aa    -0.827003E-01     2.29951       -0.799156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05046852     iterations=    11 aa     0.223198        0.176874         1.04864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25561076     iterations=     9 aa     -1.96461        -2.08207       -0.288920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25423567     iterations=     8 aa     0.167954       -0.263551        0.711864    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04583801     iterations=     7 aa     0.583310        -1.09190         2.67356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55437939     iterations=    16 aa     0.516321E-02     1.09433         1.30789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46570003     iterations=    10 aa     0.665507        -1.73082         1.02473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25561076     iterations=    10 aa     -2.98993       -0.425433       -0.489966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55437939     iterations=    16 aa     -2.23646         1.33089        -1.41109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28215497     iterations=    11 aa    -0.130009         1.67281        0.961151E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32992630     iterations=     9 aa    -0.457582         1.64602        -1.72652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55437939     iterations=    10 aa      1.17956       -0.746659        -2.49658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28215497     iterations=    18 aa    -0.456265        -1.41498       -0.529149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30503878     iterations=    13 aa     -1.55570       -0.503248        0.482769    
guidesymopt> BEST orientation guidesym value     -21.04583801     for aa      2.300553052       -0.9990355779       -0.9764722862     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7357136     RMS=    0.6365404555E-02
guidesymcheck> mean and sd:         0.3978357477        0.3380521808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6314045422        1.6314045422       -3.4562554186
guidesymcheck> mean and sd:         0.4173349952        0.3638429647 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9928032052        3.2020764693       -3.0769950106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13515 E=    -120.292409837137     steps=  146 RMS= 0.75540E-02 Markov E=    -120.735713590261     t=      828.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13516 E=    -120.721663024245     steps=   74 RMS= 0.60402E-02 Markov E=    -120.735713590261     t=      828.9
guidesymopt> initial guidesym value for identity orientation=    -19.99229363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98585896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27054140     iterations=    18 aa     -1.93603        0.490818E-01    -1.93601    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98585896     iterations=    23 aa      1.69238        -1.39470        0.170218    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98585896     iterations=    12 aa     -1.09432       -0.858380         2.68644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09056366     iterations=    15 aa     -1.03475       -0.475559E-02    0.449782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68727431     iterations=    23 aa     -1.24073        -2.92683         1.52397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18965711     iterations=     7 aa     -1.91216        0.691227         1.76208    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99246259     iterations=    12 aa    -0.948900        0.982577E-01    -1.30296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60717522     iterations=    14 aa     -2.14441       -0.526807       -0.708391    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99246259     iterations=    15 aa    -0.659692       -0.588984        0.245632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98585896     iterations=    11 aa      2.22655         1.49895         1.37340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68727431     iterations=    12 aa    -0.875216        -1.04791        -2.57666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68727431     iterations=    16 aa    -0.507021E-01    -1.06858        -1.45286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07855449     iterations=    16 aa     -2.68092        0.708261       -0.648154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27054140     iterations=     7 aa      1.20641        -1.31740         1.61075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98585896     iterations=    18 aa    -0.759736E-01    -2.32069       -0.829358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27054140     iterations=     8 aa     -1.96880        0.150684        -2.00044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27599972     iterations=    11 aa      2.81465         1.09016       -0.983965E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38002080     iterations=    20 aa     -1.09773         2.40279        -1.54542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35453161     iterations=    11 aa     -1.10136       -0.821810        -2.08021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68727431     iterations=    10 aa     -1.95019         1.01878        0.387735    
guidesymopt> BEST orientation guidesym value     -20.99246259     for aa    -0.6596923124       -0.5889835052        0.2456315914     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7216630     RMS=    0.6040220425E-02
guidesymcheck> mean and sd:         0.4282923710        0.3638382175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8646574823        1.8646574823       -3.2650442292
guidesymcheck> mean and sd:         0.4155942114        0.3491500213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4945793963        1.9628822771       -3.6579944141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13517 E=    -119.196562630319     steps=  110 RMS= 0.62821E-02 Markov E=    -120.721663024245     t=      829.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13518 E=    -120.784565389017     steps=   58 RMS= 0.55837E-02 Markov E=    -120.721663024245     t=      829.0
guidesymopt> initial guidesym value for identity orientation=    -19.89401665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98652435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18477840     iterations=     6 aa     0.527571        -1.80198        0.982819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62016153     iterations=    13 aa      1.09790        -1.11558        -2.80170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15464573     iterations=    15 aa     -1.59114       -0.659220        -1.36726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62016153     iterations=    12 aa    -0.654865E-01    -2.24492        0.831841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15267672     iterations=     7 aa    -0.943210         1.42578        -1.23994    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98652435     iterations=    10 aa      1.99955       -0.954561        0.523810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62016153     iterations=    11 aa    -0.804585         1.12707         2.43301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94792928     iterations=    15 aa    -0.493247       -0.780122        0.823016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63019220     iterations=    26 aa      1.10274        0.707004E-01     1.62483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35064392     iterations=     9 aa     -1.01372       -0.792625        -2.34305    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98652435     iterations=    16 aa      1.90717         2.26488         1.53521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98566066     iterations=    12 aa    -0.515001       -0.850556E-01     2.43572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31721467     iterations=     6 aa     0.806342       -0.781122        -1.97299    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98652435     iterations=    16 aa      1.04628        -1.90434       -0.184092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94792928     iterations=    13 aa    -0.203300         2.51020         1.06971    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98652435     iterations=    14 aa     -1.09520        0.512430E-01     1.56944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35064392     iterations=    15 aa     0.928294       -0.490434         1.25640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62016153     iterations=    10 aa      1.08984        0.134030        -1.25781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08577077     iterations=     9 aa    -0.573771         1.38085        0.681988    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98652435     iterations=    14 aa     0.297122         1.07904        -1.69516    
guidesymopt> BEST orientation guidesym value     -20.98652435     for aa    -0.1451645029         1.006340113       -0.9528891550     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7845654     RMS=    0.5583675797E-02
guidesymcheck> mean and sd:         0.3981423429        0.3018021272 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3812355773        0.2771339137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13519 E=    -118.632735039931     steps=   85 RMS= 0.69623E-02 Markov E=    -120.784565389017     t=      829.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13520 E=    -120.714459087598     steps=   61 RMS= 0.59885E-02 Markov E=    -120.784565389017     t=      829.2
guidesymopt> initial guidesym value for identity orientation=    -19.91022768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95375734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97956757     iterations=     9 aa    -0.849159        0.855045        -2.50356    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95375734     iterations=    11 aa     -1.18478       -0.598326         2.43818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58486710     iterations=    17 aa    -0.464421        -1.12394        -2.06197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58486710     iterations=    15 aa      1.05544       -0.130118         1.27117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16059713     iterations=    11 aa      2.12129        0.162894        -1.94860    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95375734     iterations=    16 aa     0.483096        -2.15631       -0.516969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95375734     iterations=    15 aa    -0.710787        0.677143        0.247232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02468999     iterations=    17 aa    -0.520489         1.86578       -0.782925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54353584     iterations=    10 aa     -1.03234        -1.88559        0.307319    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97956757     iterations=    18 aa    -0.948132        0.129258        -1.33237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09656583     iterations=    14 aa     -1.52797       -0.565365        0.829495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78514124     iterations=     7 aa     0.635596E-01    -1.56728        -1.77052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16059713     iterations=    10 aa     0.644198        -1.42381        0.857288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58486710     iterations=    16 aa     -2.22151        -1.38547         1.37889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09656583     iterations=    10 aa     -1.26692        -1.24761         1.45718    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97956757     iterations=    10 aa    -0.859875        0.823834        -2.46071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11472488     iterations=     9 aa     0.991186        -1.48261        0.902621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21313155     iterations=     8 aa    -0.314817       -0.735644        -1.36762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08461333     iterations=     8 aa     0.101821         2.15123         2.27321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09007514     iterations=    10 aa     -2.43258        -2.03610        0.421719    
guidesymopt> BEST orientation guidesym value     -20.97956757     for aa    -0.9481322266        0.1292581197        -1.332371558     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7144591     RMS=    0.5988457498E-02
guidesymcheck> mean and sd:         0.4038372839        0.3432327665 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4051235195        0.3578063860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5913048346        2.0864387134       -3.7420949201
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13521 E=    -120.270550419136     steps=  109 RMS= 0.69453E-02 Markov E=    -120.714459087598     t=      829.3
guidesymopt> initial guidesym value for identity orientation=    -19.92655952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62854038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26868090     iterations=    14 aa     0.440337         2.04863       -0.415482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40447234     iterations=    10 aa     -2.16408       -0.119672       -0.837411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08628026     iterations=    15 aa      2.66162         1.41213       -0.405661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27084515     iterations=     9 aa    -0.161021        -1.77616        0.329490    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65798526     iterations=    18 aa      2.28804        0.422730       -0.489641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10545749     iterations=     8 aa      2.36149        -1.89399       -0.369559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40447234     iterations=    13 aa     -1.44328        -1.46259        0.536135E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27084515     iterations=    10 aa      1.42129        -1.48849         1.48348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98860793     iterations=     9 aa      2.57549         1.41698       -0.968117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11230730     iterations=     9 aa     -2.05747       -0.343899         1.74095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08233986     iterations=    24 aa      1.50287        0.616277        0.589895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87167414     iterations=    11 aa    -0.706867        -1.58907        -1.05767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13090150     iterations=    17 aa      1.25589        -1.02238        -1.53063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80249047     iterations=    11 aa     -1.10373         2.30232        0.761808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08628026     iterations=    14 aa     0.303280       -0.149676         1.96027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11230730     iterations=    15 aa      1.80311         1.31164        -1.94443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62854038     iterations=    19 aa     0.712784       -0.677186       -0.666654E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35704763     iterations=     9 aa     0.269752       -0.934971       -0.198128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62854038     iterations=    15 aa     0.629543       -0.759742       -0.285200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98767010     iterations=     9 aa      2.27935         1.82313        0.566680    
guidesymopt> BEST orientation guidesym value     -20.65798526     for aa      2.288042586        0.4227296562       -0.4896407765     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2705504     RMS=    0.6945273629E-02
guidesymcheck> mean and sd:         0.4496235415        0.3168280364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5453100657        1.5453100657       -3.2111837915
guidesymcheck> mean and sd:         0.4611457560        0.3501771328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7773892045        2.5771545848       -3.3880858331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13522 E=    -120.293399234175     steps=   88 RMS= 0.66692E-02 Markov E=    -120.270550419136     t=      829.4
guidesymopt> initial guidesym value for identity orientation=    -20.19743189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23676621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73625241     iterations=    25 aa      1.34256        -2.63891        -1.25606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55246256     iterations=     8 aa     -2.13788         1.36766        -1.25739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33629473     iterations=     9 aa      1.64242        0.386188        0.640016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31871285     iterations=    10 aa    -0.930465         1.43258        0.104120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31871285     iterations=    12 aa     0.202862         1.78362       -0.908843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65785164     iterations=    20 aa     0.232382        -1.03340       -0.955962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26035052     iterations=     8 aa      1.24869        -1.31817         1.68931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29462677     iterations=     7 aa    -0.367633        0.190037        -2.21162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44793576     iterations=    13 aa     -1.81208         1.27183        -1.22554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26035052     iterations=    11 aa      2.02830       -0.155473        -1.88217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65785164     iterations=    14 aa     0.702341         2.28192        -1.14794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70907791     iterations=    11 aa      1.49509         2.70646         1.52782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14956959     iterations=     7 aa     0.559138        0.147052E-01    0.381150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58643566     iterations=     9 aa     -1.78675         2.04661        -1.62747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29462677     iterations=    10 aa     0.284231       -0.419674         3.00872    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26035052     iterations=    14 aa     -1.92140        0.918467E-01    -1.91606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18541511     iterations=    19 aa     -1.30144        -2.52368       -0.228158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26035052     iterations=    12 aa     -1.90687        0.468673E-01    -1.88594    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31871285     iterations=     7 aa     -2.04830       -0.293579         1.68665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29462677     iterations=     7 aa     -2.09694         2.32224        0.524268    
guidesymopt> BEST orientation guidesym value     -20.73625241     for aa      1.342564325        -2.638914958        -1.256057635     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2933992     RMS=    0.6669179973E-02
guidesymcheck> mean and sd:         0.4590955684        0.3282955992 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4867612704        0.4221197731 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.8521505801        3.0734390924       -3.9378148880
       4        2.2542181056        2.9745819539       -3.4044929484
guidesymcheck> suggest replacing atom        4 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13523 E=     -119.0613582977 steps=   79 RMS= 0.79253E-02                               t=      829.4
guidesymcheck> suggest replacing atom       46 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13524 E=     -119.2622011141 steps=   61 RMS= 0.73377E-02                               t=      829.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13525 E=    -119.631742012969     steps=  108 RMS= 0.75333E-02 Markov E=    -120.293399234175     t=      829.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13526 E=    -120.225313549430     steps=   84 RMS= 0.64822E-02 Markov E=    -120.293399234175     t=      829.6
guidesymopt> initial guidesym value for identity orientation=    -20.10554484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48262868    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80740985     iterations=    16 aa     0.680550        -2.11442       -0.422942    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88302154     iterations=    13 aa     0.489882       -0.967434         2.70457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80740985     iterations=    15 aa     0.988792E-01     1.04559        -1.43691    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34485116     iterations=     6 aa     -1.89243        -1.97981        0.647676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98931545     iterations=    18 aa     0.592817        -1.51991        -1.82477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11961736     iterations=    10 aa      1.76381       -0.179158        -1.47672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54619086     iterations=     8 aa      1.45324         2.07620        -1.68044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96901909     iterations=    12 aa      1.45968        0.790640       -0.181982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58369145     iterations=    10 aa     0.825379       -0.682185        0.401754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28335174     iterations=    11 aa    -0.500786         2.80957       -0.147706E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62289106     iterations=    10 aa     -1.01845        -1.95455        0.524930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80740985     iterations=    17 aa      1.79222        -1.28313        0.292435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21044531     iterations=     6 aa     0.265892        0.309847        -1.88451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80740985     iterations=    12 aa    -0.265468        -2.32250       -0.867855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42028050     iterations=    16 aa    -0.497809         2.10489       -0.226388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24214162     iterations=    10 aa     0.753303        -1.79781        -1.40215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46069845     iterations=    17 aa      1.81156       -0.707780E-01    -2.17666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54619086     iterations=    15 aa    -0.563365        -1.39188        -2.14268    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62289106     iterations=     8 aa    -0.236741         1.19014         2.04914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22575384     iterations=     8 aa    -0.170732        0.129444       -0.357289    
guidesymopt> BEST orientation guidesym value     -20.88302154     for aa     0.4898817468       -0.9674336923         2.704565597     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2253135     RMS=    0.6482195704E-02
guidesymcheck> mean and sd:         0.4828383951        0.4194160173 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.8934151668        1.8934151668       -4.0011104759
       4        2.0144004608        2.0144004608       -3.3598889023
guidesymcheck> suggest replacing atom        4 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13527 E=     -118.9347926769 steps=   42 RMS= 0.75860E-02                               t=      829.6
guidesymcheck> suggest replacing atom       46 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13528 E=     -119.2557719975 steps=  122 RMS= 0.75380E-02                               t=      829.7
guidesymcheck> mean and sd:         0.4783897727        0.4089323298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.8837739212        2.9077823484       -3.3311723689
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13529 E=    -120.016719034461     steps=  126 RMS= 0.58769E-02 Markov E=    -120.225313549430     t=      829.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13530 E=    -119.520744986438     steps=   79 RMS= 0.57148E-02 Markov E=    -120.225313549430     t=      829.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13531 E=    -119.332135821528     steps=   91 RMS= 0.65837E-02 Markov E=    -120.225313549430     t=      829.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13532 E=    -120.067885875843     steps=  117 RMS= 0.77195E-02 Markov E=    -120.225313549430     t=      829.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13533 E=    -120.211635365373     steps=   92 RMS= 0.73219E-02 Markov E=    -120.225313549430     t=      830.0
guidesymopt> initial guidesym value for identity orientation=    -20.07793319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78495988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32837625     iterations=     9 aa     0.912641        -1.37001       -0.602210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23538362     iterations=    16 aa     0.967065        -1.82851        0.399357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60524091     iterations=    13 aa      1.27777        0.230950         1.98487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26814390     iterations=    15 aa    -0.383771       -0.138791        -2.82754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52521084     iterations=     7 aa     0.905340E-01    -1.01465       -0.622088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23357654     iterations=     9 aa     -1.18984       -0.980373       -0.280464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00977442     iterations=    12 aa      1.10707       -0.190776        -2.51457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23357654     iterations=    10 aa     0.665381         1.48144        0.437610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51615240     iterations=     8 aa     -1.24240         1.05346         1.85786    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78495988     iterations=    12 aa      2.36608        -1.69963         1.68596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23357654     iterations=    16 aa     0.966002         1.28462        0.936255E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92903299     iterations=    13 aa      1.53325         1.81828        0.210522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23538362     iterations=     7 aa     0.506823         1.04673        -1.09961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31950958     iterations=    10 aa     -1.65833        -1.21682       -0.542306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91579803     iterations=    22 aa     0.680424        -2.11595       -0.437021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78495988     iterations=     9 aa    -0.574893         1.26176         2.23372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23538362     iterations=    10 aa     0.698734        0.983243        -1.39237    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92903299     iterations=     8 aa    -0.117075         2.56620        0.859944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15038601     iterations=     7 aa     0.886994         2.03099        0.183116E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09285113     iterations=     9 aa      2.00624        -2.58730        0.108838    
guidesymopt> BEST orientation guidesym value     -20.92903299     for aa      1.533251699         1.818277868        0.2105220669     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2116354     RMS=    0.7321872712E-02
guidesymcheck> mean and sd:         0.4383909700        0.3347496740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5816498238        1.5816498238       -3.3443657182
guidesymcheck> mean and sd:         0.4498034835        0.3730294485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.1467482464        2.9587868849       -3.3650417898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13534 E=    -119.430677253260     steps=   68 RMS= 0.73531E-02 Markov E=    -120.211635365373     t=      830.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13535 E=    -119.707448829064     steps=  202 RMS= 0.72943E-02 Markov E=    -120.211635365373     t=      830.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13536 E=    -119.319534501319     steps=  120 RMS= 0.72478E-02 Markov E=    -120.211635365373     t=      830.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13537 E=    -120.212993925677     steps=   55 RMS= 0.66398E-02 Markov E=    -120.211635365373     t=      830.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13538 E=    -120.220754819250     steps=   68 RMS= 0.67436E-02 Markov E=    -120.212993925677     t=      830.3
guidesymopt> initial guidesym value for identity orientation=    -20.03050539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73859404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93385924     iterations=    14 aa    -0.809480       -0.162673       -0.929364    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93385924     iterations=     8 aa      2.18154        0.915018       -0.286371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73859404     iterations=    18 aa      1.20425       -0.472874        -1.95102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55826574     iterations=     8 aa     -2.17334       -0.176870        -1.60038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73859404     iterations=     9 aa     -2.07102         1.42224        -1.44213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55826574     iterations=    13 aa     -1.24749        -1.37982       -0.643957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27011880     iterations=    14 aa      2.50178       -0.124023         1.50213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73859404     iterations=    14 aa    -0.837036         3.06715        -1.68411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33173214     iterations=     7 aa     0.804760        -1.59165       -0.778912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41253049     iterations=    11 aa    -0.602224        -2.32965        -1.52316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23611489     iterations=     8 aa     -1.52111        -2.31046       -0.770173E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92758398     iterations=    11 aa     0.531408         1.06909        -2.12303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50853861     iterations=     8 aa      1.26028        0.798261E-01     2.14586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27651240     iterations=     9 aa    -0.906751        -1.22472        0.874278E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27045746     iterations=     8 aa      1.21495         1.55515         1.38594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92758398     iterations=    12 aa     0.427171        -2.20581       -0.576604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27651240     iterations=     7 aa      1.71410        0.274728        -1.09127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92758398     iterations=     8 aa     0.135363        -2.27841       -0.715770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92758398     iterations=    13 aa      2.39801        0.656567         1.16387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23611489     iterations=     6 aa     -2.94236        0.401689E-01   -0.513859    
guidesymopt> BEST orientation guidesym value     -20.93385924     for aa    -0.8094798104       -0.1626725174       -0.9293636429     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2207548     RMS=    0.6743621703E-02
guidesymcheck> mean and sd:         0.4282207172        0.3373204262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6582454828        1.6582454828       -3.3341067040
guidesymcheck> mean and sd:         0.4337762432        0.3453811403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7248590537        2.3930522351       -3.3173537726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13539 E=    -119.528586393967     steps=   74 RMS= 0.68297E-02 Markov E=    -120.220754819250     t=      830.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13540 E=    -119.631852089942     steps=  111 RMS= 0.77195E-02 Markov E=    -120.220754819250     t=      830.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13541 E=    -119.745501948832     steps=   73 RMS= 0.54697E-02 Markov E=    -120.220754819250     t=      830.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13542 E=    -119.765118667564     steps=   95 RMS= 0.76045E-02 Markov E=    -120.220754819250     t=      830.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13543 E=    -120.209663780103     steps=   80 RMS= 0.58956E-02 Markov E=    -120.220754819250     t=      830.6
guidesymopt> initial guidesym value for identity orientation=    -20.03165051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74082612    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74082612     iterations=    11 aa     -1.37149        -1.57698        0.135094    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93500110     iterations=     9 aa      2.39795        0.269085       -0.565229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13718912     iterations=    12 aa     0.185969       -0.204072E-01    0.433052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25572175     iterations=    18 aa    -0.569064         1.56543        -1.80331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58242321     iterations=     8 aa     -1.64831        -1.01625        -1.05499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33115792     iterations=    12 aa      1.55710         1.52399        -1.81494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15015230     iterations=     7 aa     -1.65408         1.08513        -1.62979    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93500110     iterations=    15 aa      1.77853         1.51945        0.101943E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12888243     iterations=    10 aa     -1.42420       -0.356009        -2.63191    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93500110     iterations=    13 aa     0.153126       -0.944602         1.93941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15015230     iterations=     9 aa      1.52343        0.982626E-01   -0.787005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36711444     iterations=     7 aa     -1.16038         2.45947       -0.674046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33115792     iterations=    19 aa    -0.794101         1.53192       -0.887472E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56581175     iterations=    18 aa     0.252269        -1.04130       -0.706805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74082612     iterations=    13 aa     0.632067        -2.29209         1.23126    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97048054     iterations=    15 aa      2.38826        0.465045         1.09757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12068566     iterations=    17 aa     -1.94338         1.69138         1.26132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58242321     iterations=    11 aa    -0.396451         1.34345        0.919885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74082612     iterations=    15 aa      1.04330        0.310890       -0.820231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58242321     iterations=    18 aa      1.62486        -1.36111         1.52274    
guidesymopt> BEST orientation guidesym value     -20.97048054     for aa      2.388259328        0.4650452737         1.097566877     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2096638     RMS=    0.5895558941E-02
guidesymcheck> mean and sd:         0.4555899396        0.3367858936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4749493543        1.4749493543       -3.2678554981
guidesymcheck> mean and sd:         0.4391028558        0.3092330490 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13544 E=    -120.266964638036     steps=  128 RMS= 0.72584E-02 Markov E=    -120.209663780103     t=      830.7
guidesymopt> initial guidesym value for identity orientation=    -20.01254600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85760612    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91703748     iterations=    10 aa    -0.122102        -2.31360       -0.833954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11930479     iterations=     7 aa     -1.49340         1.92647         1.75147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42501278     iterations=    18 aa      1.64014        0.868582         1.56006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33209281     iterations=    23 aa     -1.95411         2.23691       -0.169465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66741847     iterations=    16 aa     -2.13141       -0.177278       -0.781393    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41588382     iterations=    27 aa      2.10862         1.09512         1.59028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49045501     iterations=    26 aa     -2.56274       -0.759458         1.36621    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91703748     iterations=    24 aa     0.735232         1.04607        -2.38368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66741847     iterations=    12 aa     -2.19397        0.670360        -1.19598    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91703748     iterations=    11 aa    -0.202569        0.978149       -0.932978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49045501     iterations=    23 aa     0.375975       -0.877585       -0.663457E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91703748     iterations=    16 aa     -1.05580        0.759102E-01     1.44195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17668839     iterations=     7 aa    -0.236719        0.975225        -2.68018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26142829     iterations=    13 aa    -0.526422         1.00608        0.550231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11930479     iterations=    10 aa     -1.30799         1.26705        -2.51564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66741847     iterations=     9 aa      1.54699        -2.09587         1.58872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89172649     iterations=    12 aa    -0.845093       -0.766392E-01    -1.08103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35691526     iterations=     6 aa      1.13106        0.752926        -1.11538    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85760612     iterations=    13 aa     -1.81583        -1.97093         1.51781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49045501     iterations=    16 aa    -0.643727E-01   -0.991599       -0.930528    
guidesymopt> BEST orientation guidesym value     -20.91703748     for aa    -0.2025686572        0.9781485653       -0.9329775496     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2669646     RMS=    0.7258356493E-02
guidesymcheck> mean and sd:         0.4522047191        0.3430076388 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4771349000        0.3597807354 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13545 E=    -119.463249530442     steps=  133 RMS= 0.70259E-02 Markov E=    -120.266964638036     t=      830.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13546 E=    -120.266775433913     steps=   93 RMS= 0.74046E-02 Markov E=    -120.266964638036     t=      830.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13547 E=    -119.808315538189     steps=   68 RMS= 0.65530E-02 Markov E=    -120.266775433913     t=      830.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13548 E=    -120.267248013743     steps=   63 RMS= 0.70187E-02 Markov E=    -120.266775433913     t=      830.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13549 E=    -120.044053253801     steps=   50 RMS= 0.79156E-02 Markov E=    -120.267248013743     t=      831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13550 E=    -119.665073857151     steps=  102 RMS= 0.66824E-02 Markov E=    -120.267248013743     t=      831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13551 E=    -120.266308394282     steps=   80 RMS= 0.72342E-02 Markov E=    -120.267248013743     t=      831.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13552 E=    -120.412105626178     steps=   80 RMS= 0.78473E-02 Markov E=    -120.266308394282     t=      831.1
guidesymopt> initial guidesym value for identity orientation=    -19.82548214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50593815    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76867081     iterations=    12 aa     0.961689        -1.95381       -0.279575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42282425     iterations=    11 aa     0.250052         1.14279         1.06670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17462916     iterations=     9 aa    -0.522122E-02     1.24188        0.610960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79423056     iterations=    11 aa      1.81613         1.26440        -1.04171    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76867081     iterations=    12 aa     -2.53398        -1.46899        -1.53336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07506405     iterations=     7 aa      1.60467         1.55494        -1.69990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53536254     iterations=    12 aa      1.07498        0.948355         2.53132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53536254     iterations=     9 aa     0.874292       -0.538988        0.295178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94385037     iterations=     9 aa    -0.707897         1.26645        0.878382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05388820     iterations=    17 aa     -2.48859         1.43075       -0.310187    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76867081     iterations=    14 aa    -0.262932        0.972119       -0.801755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84486831     iterations=    12 aa      2.79045         1.23732        0.456206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05388820     iterations=    13 aa     -2.47204        -1.36199        0.152059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05388820     iterations=    17 aa     0.331279       -0.945724E-01   -0.901616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25719063     iterations=    22 aa    -0.428349       -0.993065        0.180338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13625091     iterations=    12 aa     -1.66631         2.47192       -0.167721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05388820     iterations=     8 aa     0.229118        0.280502         1.40361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60053612     iterations=    24 aa    -0.142737       -0.612128         1.34850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35071772     iterations=    18 aa     -1.11966        0.263745        0.461125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94385037     iterations=     7 aa     -1.95850        0.147666         2.34489    
guidesymopt> BEST orientation guidesym value     -20.76867081     for aa     -2.533981705        -1.468985399        -1.533355016     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4121056     RMS=    0.7847253416E-02
guidesymcheck> mean and sd:         0.4391209203        0.3478706013 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5350954487        1.5350954487       -3.4995198279
guidesymcheck> mean and sd:         0.4402969059        0.3461687031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5211242907        1.7841250374       -2.9896457318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13553 E=    -119.301984577588     steps=  139 RMS= 0.76315E-02 Markov E=    -120.412105626178     t=      831.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13554 E=    -119.913089876989     steps=  104 RMS= 0.79630E-02 Markov E=    -120.412105626178     t=      831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13555 E=    -120.412107053826     steps=   82 RMS= 0.68274E-02 Markov E=    -120.412105626178     t=      831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13556 E=    -120.188606530547     steps=   72 RMS= 0.60094E-02 Markov E=    -120.412107053826     t=      831.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13557 E=    -120.201465627128     steps=   75 RMS= 0.62146E-02 Markov E=    -120.412107053826     t=      831.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13558 E=    -120.243843467968     steps=   75 RMS= 0.69948E-02 Markov E=    -120.412107053826     t=      831.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13559 E=    -118.693800086543     steps=   79 RMS= 0.66957E-02 Markov E=    -120.412107053826     t=      831.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13560 E=    -119.767044234885     steps=   62 RMS= 0.70541E-02 Markov E=    -120.412107053826     t=      831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13561 E=    -119.626987750853     steps=   96 RMS= 0.66153E-02 Markov E=    -120.412107053826     t=      831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13562 E=    -120.443367623419     steps=   90 RMS= 0.73210E-02 Markov E=    -120.412107053826     t=      831.7
guidesymopt> initial guidesym value for identity orientation=    -19.91488787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11367167    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14614408     iterations=     8 aa      1.33593       -0.777839        -1.55405    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49230586     iterations=     8 aa      1.23176        0.479675         2.28406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11367167     iterations=    13 aa      3.21655       -0.506522       -0.257437    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55381938     iterations=    17 aa      1.27985        -2.14053         1.41863    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49230586     iterations=    12 aa    -0.899695E-01     2.21529       -0.713876    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55381938     iterations=    15 aa    -0.858382        -1.91859        0.414734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99240827     iterations=    15 aa     -1.47909         2.76248       -0.390583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42991806     iterations=     7 aa    -0.994890       -0.486463         2.85419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54344157     iterations=     9 aa    -0.844926        0.478315        -2.09597    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55381938     iterations=    28 aa      1.07246        0.303156       -0.960638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89332854     iterations=    16 aa     0.881699       -0.835741        -1.21332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94616745     iterations=     9 aa     -1.86437       -0.862837         1.80422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54344157     iterations=    16 aa     0.654397         2.36845        0.658143    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56279544     iterations=     9 aa     -1.21143        -2.14834        -1.30769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93648526     iterations=    10 aa     -1.58005       -0.396615       -0.935423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91938448     iterations=    14 aa     0.611611        -1.98897         1.72482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11367167     iterations=    14 aa     -2.55878         1.49622        0.150571    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.56279544     iterations=     9 aa     -1.20052       -0.161192         1.80752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89332854     iterations=    21 aa      1.13131        0.633914E-01    0.229536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99240827     iterations=    10 aa      2.93877        -1.40430        0.342946    
guidesymopt> BEST orientation guidesym value     -20.56279544     for aa     -1.211431934        -2.148341586        -1.307689526     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4433676     RMS=    0.7321021612E-02
guidesymcheck> mean and sd:         0.4554674531        0.3631665356 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.5810996583        1.5810996583       -3.6045383419
      56        1.6153444847        1.6153444847       -3.6096707962
guidesymcheck> suggest replacing atom       56 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13563 E=     -120.0275091557 steps=   62 RMS= 0.65002E-02                               t=      831.7
guidesymcheck> suggest replacing atom        4 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13564 E=     -119.2830388476 steps=   57 RMS= 0.51059E-02                               t=      831.8
guidesymcheck> mean and sd:         0.4435804888        0.3274730337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5600533609        1.8254780018       -3.0074068730
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13565 E=    -119.823592959609     steps=  142 RMS= 0.61630E-02 Markov E=    -120.443367623419     t=      831.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13566 E=    -120.453412604255     steps=   75 RMS= 0.60878E-02 Markov E=    -120.443367623419     t=      831.9
guidesymopt> initial guidesym value for identity orientation=    -19.90731258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11485969    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44270291     iterations=    20 aa     0.824793       -0.664109        0.509696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11485969     iterations=    12 aa     0.249104        0.151239         2.91900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97217894     iterations=    10 aa     0.777031         1.04861       -0.488523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88221585     iterations=     9 aa    -0.968595       -0.844808        -1.31749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90624245     iterations=     9 aa     0.728975E-01     1.17186       -0.521471    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55931865     iterations=     9 aa     -1.48939         2.43596         1.17491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44270291     iterations=    14 aa     -1.65018         1.32131        0.341489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08800360     iterations=    10 aa      1.00804        -1.44725        -1.53234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44270291     iterations=    25 aa     -1.08286         1.79531       -0.832688E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53344273     iterations=    13 aa     -2.26093        0.276015        -1.07904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53344273     iterations=    13 aa      1.20045       -0.909616        -2.52651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35121038     iterations=    21 aa     -1.55941         1.79226        -1.49254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53344273     iterations=    12 aa     -1.52703        -1.40243       -0.773787E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55931865     iterations=     7 aa     0.250476       -0.965143         2.25709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97864885     iterations=    11 aa     0.202994        0.168540        0.323129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43018614     iterations=    11 aa      2.66634        0.902524         1.06905    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59272703     iterations=    11 aa     -1.13052        -1.25591         2.95001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43018614     iterations=    10 aa      2.66573        0.157151        0.928740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44270291     iterations=    34 aa     0.352349       -0.997717       -0.493339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10368029     iterations=    11 aa     -1.29538         2.03638         1.12210    
guidesymopt> BEST orientation guidesym value     -20.59272703     for aa     -1.130515725        -1.255907027         2.950008689     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4534126     RMS=    0.6087839101E-02
guidesymcheck> mean and sd:         0.4329653125        0.3180819345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5332330233        1.5332330233       -3.1139646903
guidesymcheck> mean and sd:         0.4550566815        0.3636522522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5639506263        2.6240485661       -3.6108809348
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13567 E=    -118.880765814660     steps=  106 RMS= 0.79486E-02 Markov E=    -120.453412604255     t=      832.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13568 E=    -120.476290496190     steps=   84 RMS= 0.64677E-02 Markov E=    -120.453412604255     t=      832.0
guidesymopt> initial guidesym value for identity orientation=    -19.94815947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73440462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00495468     iterations=     8 aa     -1.68247         1.22660         1.96200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94454183     iterations=    10 aa      1.59486         1.35404       -0.929179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32402191     iterations=    11 aa     0.793843       -0.749828E-01    0.896272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14484780     iterations=    15 aa      3.33966        0.165113       -0.119348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02677512     iterations=    14 aa     0.592466         1.16626        -1.31222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09246921     iterations=     9 aa     0.599497       -0.508157        0.646522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32402191     iterations=     9 aa     0.616097       -0.461815       -0.145760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02677512     iterations=     7 aa      1.38174        0.782866        -2.26161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02677512     iterations=    11 aa     -1.48792        -1.62141        -1.28870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63161482     iterations=    10 aa    -0.525488        -2.50008       -0.755154    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22802119     iterations=     8 aa     -1.26153         1.16388        0.475981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72009680     iterations=    11 aa     0.447804        0.997610        0.516745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00068101     iterations=    10 aa     -1.16475        -1.77567         2.11522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72009680     iterations=     6 aa      1.23564        -1.00234        -2.65402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72009680     iterations=    26 aa     -1.44467         2.71035        -1.71462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02973654     iterations=    11 aa     -1.53197        0.250691        -1.61974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39224924     iterations=    10 aa     -2.09317       -0.589879         1.35936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94454183     iterations=     8 aa      1.67463       -0.307286         2.55251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16288464     iterations=    13 aa      2.30396       -0.398457         1.84095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53762509     iterations=    13 aa    -0.318239E-01   -0.946199         1.29752    
guidesymopt> BEST orientation guidesym value     -20.73440462     for aa     -2.289386764       -0.9412600850         1.227926575     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4762905     RMS=    0.6467745682E-02
guidesymcheck> mean and sd:         0.4857974494        0.3739900396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7764679366        1.7764679366       -3.1569000875
guidesymcheck> mean and sd:         0.4753840119        0.3606545247 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8312370361        1.9628825491       -3.4482303997
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13569 E=    -119.194114774225     steps=  103 RMS= 0.69879E-02 Markov E=    -120.476290496190     t=      832.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13570 E=    -119.193732973979     steps=   79 RMS= 0.76836E-02 Markov E=    -120.476290496190     t=      832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13571 E=    -119.112961309435     steps=   72 RMS= 0.74618E-02 Markov E=    -120.476290496190     t=      832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13572 E=    -119.723012802708     steps=  177 RMS= 0.70658E-02 Markov E=    -120.476290496190     t=      832.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13573 E=    -118.619959411534     steps=  105 RMS= 0.67488E-02 Markov E=    -120.476290496190     t=      832.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13574 E=    -120.517137351682     steps=  137 RMS= 0.63069E-02 Markov E=    -120.476290496190     t=      832.4
guidesymopt> initial guidesym value for identity orientation=    -19.88134589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43960982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22746399     iterations=    13 aa     -1.75307       -0.795577        -1.34696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00113320     iterations=    10 aa    -0.669355        -1.91105         1.82910    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69715612     iterations=     8 aa     -1.92707         1.99789         1.33641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85593794     iterations=     6 aa     0.469107        -1.19227        -2.43878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43960982     iterations=     5 aa    -0.279656         1.22145         2.07096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00374541     iterations=    15 aa     -1.42015        0.621857       -0.738338E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45648722     iterations=     9 aa     0.487758        0.781755        -2.38448    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69715612     iterations=    19 aa     -2.70566         1.39998         1.42239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53200596     iterations=     9 aa      1.18625        0.701763         2.41141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85593794     iterations=     7 aa     0.869712        0.405395        0.515190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43960982     iterations=    15 aa      1.10225       -0.520660        -1.94322    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69715612     iterations=    11 aa    -0.988446         2.33883         1.11003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19750474     iterations=    17 aa      2.06124        0.475483        -2.27148    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69715612     iterations=    15 aa    -0.738253       -0.525399       -0.407614    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69715612     iterations=    20 aa      1.42582         1.73114        0.480867E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05735347     iterations=    16 aa    -0.437545         2.94307       -0.368019E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05735347     iterations=    20 aa     -3.00177        0.569535        0.227556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85593794     iterations=    11 aa     -1.14324        -2.09588        0.970060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19750474     iterations=     7 aa     0.318882         1.50155       -0.657627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80972910     iterations=    18 aa    -0.367789        -1.61274        0.534223    
guidesymopt> BEST orientation guidesym value     -20.69715612     for aa     -2.705660617         1.399980743         1.422391327     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5171374     RMS=    0.6306899013E-02
guidesymcheck> mean and sd:         0.4673758794        0.3926467625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8457065865        1.8457065865       -3.6931307034
guidesymcheck> mean and sd:         0.4524419384        0.3524533587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13575 E=    -119.253956808302     steps=   66 RMS= 0.73434E-02 Markov E=    -120.517137351682     t=      832.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13576 E=    -119.984940484374     steps=  186 RMS= 0.71344E-02 Markov E=    -120.517137351682     t=      832.6
guidesymopt> initial guidesym value for identity orientation=    -19.89677636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74974566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38930755     iterations=     7 aa     0.334916        0.953997E-01    0.855807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23983093     iterations=    19 aa     -1.06756        -1.03734        -1.99733    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74974566     iterations=    23 aa    -0.792711        0.338083        0.590069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68982183     iterations=     7 aa    -0.239031        -2.16947        0.775991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71708225     iterations=    23 aa     0.824294       -0.801157       -0.372502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38930755     iterations=    12 aa     -1.15535         2.69541       -0.423531    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74974566     iterations=    16 aa    -0.926777       -0.230553E-01     1.38779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53812856     iterations=    10 aa    -0.614697        -2.75653       -0.914969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66319120     iterations=    23 aa     -2.17099       -0.209404         1.02875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12568579     iterations=    14 aa    -0.950795         1.17550        0.548292    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89460260     iterations=     7 aa      1.88171         1.35676       -0.303511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12568579     iterations=    11 aa      1.69088        0.987761        -2.09063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74974566     iterations=    12 aa    -0.835060        0.253913        0.792156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89002426     iterations=    16 aa     -1.55868         2.14160        -1.52665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32910978     iterations=     7 aa      1.44457         1.57149         1.86489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66319120     iterations=    24 aa     0.481298E-01    -1.24144        -1.39075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52020913     iterations=    15 aa      1.33913        -1.60224       -0.353539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66319120     iterations=    15 aa     -1.20485         1.62219       -0.238957    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89460260     iterations=    10 aa     -1.03071        0.337671        -2.29272    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89460260     iterations=    13 aa     0.584171       -0.905115         2.26436    
guidesymopt> BEST orientation guidesym value     -20.89460260     for aa      1.881709758         1.356758389       -0.3035112264     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9849405     RMS=    0.7134434441E-02
guidesymcheck> mean and sd:         0.4587962508        0.3382616387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4967657239        1.4967657239       -2.7636408766
guidesymcheck> mean and sd:         0.4876319833        0.3632358381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7544309754        2.4056121524       -3.4876286152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13577 E=    -120.324040863871     steps=  101 RMS= 0.59856E-02 Markov E=    -119.984940484374     t=      832.7
guidesymopt> initial guidesym value for identity orientation=    -19.89674756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59142088    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70419064     iterations=    11 aa     0.676080         1.02005        -2.66320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45708132     iterations=    10 aa     -1.21989         1.61219       -0.229867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17989124     iterations=     9 aa     0.246999         1.50207       -0.586458E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77449728     iterations=    16 aa    -0.367690        -2.21151         1.01350    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77449728     iterations=    23 aa     -1.47569        -1.46418        0.289530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71939441     iterations=    16 aa    -0.855999       -0.296993        -1.06626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38028008     iterations=    16 aa      1.96966         2.63233       -0.451326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12143878     iterations=    13 aa     -1.51097        0.177053        0.277249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38028008     iterations=    18 aa     0.310940         3.09606       -0.509630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02586065     iterations=    18 aa      1.38785         1.59593        -1.28432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71939441     iterations=     8 aa      1.01221       -0.816762         2.83498    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08213484     iterations=     9 aa     -1.37852         1.58165        0.563475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93888121     iterations=     6 aa     0.814454       -0.185649       -0.736914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38028008     iterations=    12 aa     0.416809        -3.13662        0.508572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70419064     iterations=    33 aa     -1.05081        -2.44086        -1.16067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45708132     iterations=     9 aa    -0.436807        -1.31612        -2.00151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26319593     iterations=    12 aa    -0.537218         1.16543        0.596616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77449728     iterations=    11 aa      1.43663        -2.29751         1.61593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17989124     iterations=     7 aa     0.185577        -1.62168        0.369829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91709822     iterations=    13 aa     -2.12639       -0.674892E-01    -1.67396    
guidesymopt> BEST orientation guidesym value     -20.77449728     for aa    -0.3676902440        -2.211506510         1.013502922     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3240409     RMS=    0.5985561624E-02
guidesymcheck> mean and sd:         0.4894729792        0.3624879680 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4516169336        0.3269971400 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13578 E=    -119.848082635957     steps=   60 RMS= 0.79265E-02 Markov E=    -120.324040863871     t=      832.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13579 E=    -119.900493533587     steps=   77 RMS= 0.73922E-02 Markov E=    -120.324040863871     t=      832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13580 E=    -119.288843318443     steps=   62 RMS= 0.72026E-02 Markov E=    -120.324040863871     t=      832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13581 E=    -119.924342047194     steps=   98 RMS= 0.74611E-02 Markov E=    -120.324040863871     t=      832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13582 E=    -118.596498312090     steps=  100 RMS= 0.69122E-02 Markov E=    -120.324040863871     t=      833.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13583 E=    -120.047855758648     steps=   78 RMS= 0.63881E-02 Markov E=    -120.324040863871     t=      833.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13584 E=    -118.484415008468     steps=  136 RMS= 0.77201E-02 Markov E=    -120.324040863871     t=      833.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13585 E=    -119.814275578252     steps=  114 RMS= 0.71230E-02 Markov E=    -120.324040863871     t=      833.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13586 E=    -120.321956311047     steps=   68 RMS= 0.58217E-02 Markov E=    -120.324040863871     t=      833.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13587 E=    -118.803299908626     steps=  133 RMS= 0.65007E-02 Markov E=    -120.321956311047     t=      833.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13588 E=    -119.572854038604     steps=  122 RMS= 0.76086E-02 Markov E=    -120.321956311047     t=      833.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13589 E=    -118.864490536411     steps=  118 RMS= 0.72931E-02 Markov E=    -120.321956311047     t=      833.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13590 E=    -119.831771411729     steps=  160 RMS= 0.54525E-02 Markov E=    -120.321956311047     t=      833.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13591 E=    -119.807897178067     steps=  125 RMS= 0.69972E-02 Markov E=    -120.321956311047     t=      833.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13592 E=    -119.826351539180     steps=   73 RMS= 0.70627E-02 Markov E=    -120.321956311047     t=      833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13593 E=    -120.323737134077     steps=   56 RMS= 0.75447E-02 Markov E=    -120.321956311047     t=      833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13594 E=    -119.935573386971     steps=  134 RMS= 0.70056E-02 Markov E=    -120.323737134077     t=      833.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13595 E=    -119.442754979221     steps=   66 RMS= 0.73291E-02 Markov E=    -120.323737134077     t=      833.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13596 E=    -120.270914862518     steps=   86 RMS= 0.54313E-02 Markov E=    -120.323737134077     t=      833.9
guidesymopt> initial guidesym value for identity orientation=    -19.90353685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63548625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20732933     iterations=     8 aa     0.195419        -1.62060        0.390505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43037138     iterations=    20 aa     -1.76320        -2.21279         1.66729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30306255     iterations=    22 aa     0.277913       -0.145225        -2.09339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62374685     iterations=     8 aa    -0.701847       -0.493483       -0.598419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62374685     iterations=    10 aa    -0.830228       -0.317104        -1.06214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29469045     iterations=     8 aa    -0.376229         1.87951        -1.34645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99329889     iterations=     7 aa     -1.26447        0.783523        0.613366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13307687     iterations=    12 aa     0.223812       -0.625403        0.666642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16047430     iterations=    10 aa      1.20211         1.04115        0.319680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13307687     iterations=    14 aa    -0.631703       -0.427842        -1.86751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50620350     iterations=    15 aa     0.963224         1.84403        0.651168E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62374685     iterations=    16 aa      1.50664         1.73596       -0.777930E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17623634     iterations=    19 aa     -1.13394         1.91610        -1.46964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30306255     iterations=    23 aa     -2.85451       -0.506870       -0.145726    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63548625     iterations=    12 aa      2.00770        -1.09443        0.195493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50620350     iterations=     9 aa      1.62580         1.34087       -0.420141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43037138     iterations=    14 aa     0.684582       -0.827966       -0.121706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16047430     iterations=    11 aa     0.784218         1.45438        0.878331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32090128     iterations=    19 aa     -2.35992       -0.533140        -1.68094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43037138     iterations=    23 aa     -1.95007        0.803403        0.513654    
guidesymopt> BEST orientation guidesym value     -20.63548625     for aa      2.110600867       -0.9046192213        0.2930849623     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2709149     RMS=    0.5431274350E-02
guidesymcheck> mean and sd:         0.5074190882        0.3770640086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4861959546        0.3606858521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7650953615        1.9730052398       -3.4346684696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13597 E=    -118.881683317834     steps=   92 RMS= 0.38506E-02 Markov E=    -120.270914862518     t=      834.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13598 E=    -120.027629289786     steps=   71 RMS= 0.77397E-02 Markov E=    -120.270914862518     t=      834.0
guidesymopt> initial guidesym value for identity orientation=    -20.12426173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78380057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53698598     iterations=     8 aa     0.784829       -0.680137        0.907718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10746610     iterations=    10 aa     -1.63413         1.92063       -0.998019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47533331     iterations=     8 aa    -0.647568         1.19698         2.37723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33270765     iterations=     9 aa     0.952824        -1.30598        -2.30182    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78380057     iterations=    31 aa      1.43401        -1.61148       -0.377418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20343815     iterations=     8 aa    -0.107969         1.13500       -0.355885    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78380057     iterations=    26 aa     -2.53513        -1.87410        -1.59268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53698598     iterations=    16 aa     -2.41642        0.269199         1.18285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10368304     iterations=     8 aa     0.414137E-01     1.01877        0.577633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19610344     iterations=     8 aa     0.295791       -0.139095        -1.82497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46082612     iterations=    13 aa    -0.738114         1.99908       -0.449026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09377265     iterations=    11 aa     -1.71900       -0.410516        -1.50155    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78380057     iterations=    19 aa    -0.373699         1.02254        -1.27070    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78380057     iterations=    17 aa    -0.906566        -1.02256         2.42564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45314721     iterations=    16 aa     -1.86661        0.751112        0.107408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41683458     iterations=    10 aa     -1.11336        -1.46311        -1.08803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09377265     iterations=     8 aa     -1.86025       -0.109946        -1.74504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22864051     iterations=     7 aa     -2.56573        0.192096       -0.609554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10962320     iterations=     7 aa      1.18104        0.866035        0.890131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45314721     iterations=    17 aa     -1.50868         1.35306       -0.336042    
guidesymopt> BEST orientation guidesym value     -20.78380057     for aa      2.098845122       -0.4811425102        0.3459451409     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0276293     RMS=    0.7739655995E-02
guidesymcheck> mean and sd:         0.4463578460        0.3502175481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4647550926        0.3873244123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.1300150143        3.6259719330       -3.4801505207
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13599 E=    -120.418322509772     steps=  165 RMS= 0.63555E-02 Markov E=    -120.027629289786     t=      834.1
guidesymopt> initial guidesym value for identity orientation=    -20.34787757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67712652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23264948     iterations=    10 aa     -1.51057       -0.741307        0.557007    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87471233     iterations=     8 aa     -1.50992       -0.727849        -1.18041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56172660     iterations=    13 aa     0.117541        0.260293         1.32046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43737717     iterations=    15 aa    -0.560630         1.35895        0.342437    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67665374     iterations=    12 aa    -0.212539         1.05749         1.67320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13776020     iterations=    12 aa     0.262910        -2.30959        -1.75399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13998069     iterations=    11 aa     -1.22468         1.34685        -1.01357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43737717     iterations=    17 aa      2.07576       -0.236674         1.79078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87471233     iterations=     7 aa      1.71198        0.515698        -1.38494    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78632292     iterations=     9 aa      2.17537        0.684336       -0.648118    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78632292     iterations=    24 aa      2.38534        0.814181E-02   -0.945994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06864033     iterations=     9 aa     -1.41607        0.741356        -1.47417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67712652     iterations=    11 aa     -1.09473       -0.232555         1.26414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38574690     iterations=     9 aa      3.00117       -0.907528        0.585823E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43737717     iterations=    10 aa     0.446684         1.44205       -0.780436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23264948     iterations=    13 aa     -1.55883       -0.598347        0.421873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39900606     iterations=    10 aa     -1.79136        0.962340       -0.112738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56172660     iterations=     7 aa     -1.28885        -2.61875        0.229681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11799494     iterations=    10 aa    -0.698106        -1.54616         1.56313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51008134     iterations=    13 aa    -0.582343E-01    -1.32228        -1.79877    
guidesymopt> BEST orientation guidesym value     -20.78632292     for aa      2.385338546        0.8141806480E-02   -0.9459936916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4183225     RMS=    0.6355476906E-02
guidesymcheck> mean and sd:         0.4731938565        0.4159645795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.2070081787        2.2070081787       -3.7771089981
guidesymcheck> mean and sd:         0.4343968474        0.3293729992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4793283205        1.6763920638       -3.6357674019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13600 E=    -119.836081757827     steps=  140 RMS= 0.79995E-02 Markov E=    -120.418322509772     t=      834.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13601 E=    -119.509605647345     steps=  113 RMS= 0.69517E-02 Markov E=    -120.418322509772     t=      834.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13602 E=    -120.721582016009     steps=   72 RMS= 0.72825E-02 Markov E=    -120.418322509772     t=      834.4
guidesymopt> initial guidesym value for identity orientation=    -20.27282579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66159294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85733775     iterations=    12 aa      1.41611         1.67489       -0.147213E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54565041     iterations=    16 aa    -0.551650E-01     2.27045        -1.39149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64784227     iterations=     9 aa     -1.09711        -1.97648        0.494506E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85733775     iterations=     9 aa      2.24220        0.489188       -0.728797    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31282864     iterations=     6 aa     -2.22490        0.395004         1.46878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29459857     iterations=     9 aa    -0.109572        -1.08202       -0.846959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23814416     iterations=     7 aa     -1.62196        0.211528         2.18423    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33946050     iterations=    10 aa      1.43893         1.46885        0.383031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23807970     iterations=    15 aa    -0.321727        0.185920       -0.789073    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85733775     iterations=    13 aa     0.990232       -0.953417         2.67040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80832248     iterations=    13 aa    -0.952399        0.359597        0.241768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31282864     iterations=    14 aa     -2.29850        0.229896         1.54462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64784227     iterations=     9 aa     -2.53714        0.873992        -1.23490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71676708     iterations=     8 aa      1.17644        0.924614         2.36440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25163782     iterations=    11 aa    -0.276456        -1.79271       -0.390893E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55132860     iterations=    13 aa    -0.811265E-01   -0.238251        -2.07632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34966209     iterations=     9 aa      1.51761        -1.93689        0.281348    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85733775     iterations=    22 aa     0.795148         2.06910        0.359895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71676708     iterations=    12 aa     -1.78096        0.995375        0.242065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34966209     iterations=     9 aa     -1.53401        -2.13978       -0.793886    
guidesymopt> BEST orientation guidesym value     -20.85733775     for aa     0.9902323557       -0.9534169931         2.670395632     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7215820     RMS=    0.7282463698E-02
guidesymcheck> mean and sd:         0.4496012381        0.3484103252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6299026627        1.6299026627       -3.6240130705
guidesymcheck> mean and sd:         0.4542557391        0.3679807090 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5861360166        2.4785974467       -3.7734064500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13603 E=    -118.760852269833     steps=   88 RMS= 0.73329E-02 Markov E=    -120.721582016009     t=      834.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13604 E=    -118.944211676922     steps=   75 RMS= 0.66895E-02 Markov E=    -120.721582016009     t=      834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13605 E=    -120.982232748156     steps=  101 RMS= 0.57944E-02 Markov E=    -120.721582016009     t=      834.5
guidesymopt> initial guidesym value for identity orientation=    -20.04991504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06854109    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28648142     iterations=     9 aa     0.596815         1.38936       -0.881293    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37873408     iterations=    18 aa    -0.476556        0.484752        0.133836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28648142     iterations=     7 aa      2.39548        0.622251         2.17800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34652009     iterations=    13 aa     -2.78612        0.981636        0.191886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34991812     iterations=    10 aa     -1.98097       -0.709729        0.968979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23683778     iterations=     8 aa     0.617834        -2.32426         1.72371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28648142     iterations=    12 aa    -0.700202         1.30002        0.582527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21409321     iterations=    10 aa     -2.34752       -0.385201        0.847462    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63861268     iterations=    11 aa     0.340206        -1.03555         1.82566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34518116     iterations=    10 aa     -1.42070         2.81913       -0.459064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75036771     iterations=     9 aa      2.37712        -1.57701        0.753108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34652009     iterations=     9 aa     0.187766       -0.128775        0.710733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41963585     iterations=    10 aa     -2.18421       -0.445807       -0.398727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41963585     iterations=     9 aa      1.00931       -0.376947        -1.68191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37873408     iterations=    19 aa    -0.339224E-01    0.728744        -1.26720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37873408     iterations=    12 aa     0.596116        -2.43411       -0.398685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37873408     iterations=    14 aa    -0.482925        0.478713        0.158646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34652009     iterations=    11 aa      2.30672        -2.44550       -0.537769E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39626583     iterations=    16 aa     -1.38362        -2.37453        -1.24007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34652009     iterations=    12 aa     -2.94688        0.433480        0.241886    
guidesymopt> BEST orientation guidesym value     -20.63861268     for aa     0.3402055472        -1.035554328         1.825656680     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9822327     RMS=    0.5794386046E-02
guidesymcheck> mean and sd:         0.4545991091        0.3388249204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4951202454        1.4951202454       -2.9154812794
guidesymcheck> mean and sd:         0.4598607101        0.3518926448 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6980523600        2.6909350949       -3.2884123881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13606 E=    -120.982223069582     steps=   89 RMS= 0.69120E-02 Markov E=    -120.982232748156     t=      834.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13607 E=    -119.446436015400     steps=  110 RMS= 0.63922E-02 Markov E=    -120.982223069582     t=      834.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13608 E=    -120.952934855184     steps=   66 RMS= 0.55110E-02 Markov E=    -120.982223069582     t=      834.7
guidesymopt> initial guidesym value for identity orientation=    -20.12908726    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66042472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53327779     iterations=     9 aa     0.975128        0.205644       -0.694230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30699239     iterations=     8 aa     -2.18734        0.672103        0.363056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49620454     iterations=    27 aa    -0.385301        0.578616       -0.242153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29253749     iterations=    10 aa      2.20684        0.109203        -2.44901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34238199     iterations=    14 aa     0.669874E-01    -2.23358         1.49589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25628592     iterations=     8 aa     -1.22919        0.456513        -1.58917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34238199     iterations=    12 aa      1.30219       -0.210165        -1.00137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49620454     iterations=    13 aa    -0.290645        0.639764       -0.551012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38913008     iterations=    12 aa     -1.82685        0.670416        0.149730    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38913008     iterations=    17 aa     -1.31458         1.47560       -0.498750    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76772885     iterations=     7 aa     0.525969         2.18551        0.491622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27715549     iterations=    15 aa      1.33399       -0.370395E-01     2.13686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66042472     iterations=     9 aa    -0.423972         1.01016        -1.27143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20795218     iterations=    11 aa    -0.727646         1.40931         1.19045    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47847580     iterations=     9 aa      2.35617        0.962750         1.03255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08596159     iterations=    11 aa    -0.994070         1.77065        -2.30857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41890647     iterations=     9 aa     0.244151       -0.141561E-01     1.55398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49620454     iterations=    11 aa    -0.256467        0.658464       -0.656409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49620454     iterations=    13 aa     0.313618        -2.49885       -0.505314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27715549     iterations=     7 aa     -1.39388       -0.608069        -2.59656    
guidesymopt> BEST orientation guidesym value     -20.76772885     for aa     0.5259688230         2.185510038        0.4916216983     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9529349     RMS=    0.5510974353E-02
guidesymcheck> mean and sd:         0.4538571521        0.3544311898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.6668636690        1.6668636690       -3.7864962754
guidesymcheck> mean and sd:         0.4442973041        0.3349034775 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4613504460        1.8524809313       -2.8290376689
      62        1.5019765959        1.7869362492       -3.6661367625
guidesymcheck> suggest replacing atom       62 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13609 E=     -119.9286721062 steps=   91 RMS= 0.74213E-02                               t=      834.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13610 E=     -120.5293729658 steps=   73 RMS= 0.65334E-02                               t=      834.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13611 E=    -119.682835281631     steps=  151 RMS= 0.69244E-02 Markov E=    -120.952934855184     t=      834.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13612 E=    -121.033305881836     steps=   99 RMS= 0.59838E-02 Markov E=    -120.952934855184     t=      835.0
guidesymopt> initial guidesym value for identity orientation=    -20.36103083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74035210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51124975     iterations=    11 aa     -2.22903        0.587925         1.10505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39145299     iterations=    17 aa      2.80471        -1.41832        0.948577E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88499592     iterations=    11 aa     0.313871        -2.36047        -1.07473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57453675     iterations=    11 aa      1.09480        -1.23254        -1.45403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40649636     iterations=    14 aa     0.731225E-01    -1.67580       -0.364512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23943810     iterations=     8 aa    -0.423957         1.79822        0.681829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15392144     iterations=    10 aa     0.567033         2.84022        0.205322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31203395     iterations=    11 aa     -1.61634         1.44697        -1.88983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74035210     iterations=    13 aa     0.343969         1.13192        -2.13508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26987818     iterations=     7 aa     -1.08436        0.966185       -0.515857    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88499592     iterations=    15 aa    -0.938339       -0.787911         2.06828    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88499592     iterations=     7 aa     -1.03729       -0.176572         1.12932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74035210     iterations=    15 aa    -0.710161        0.624040       -0.558636E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39145299     iterations=    20 aa     -1.43337         2.83203       -0.797836E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70145388     iterations=    10 aa      1.90775         1.15365       -0.356458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40649636     iterations=    14 aa      2.21466        0.543973         2.07418    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70145388     iterations=    10 aa      2.03104        0.960463       -0.467116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65608927     iterations=     9 aa    -0.721000        0.493601        0.731804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54744742     iterations=    13 aa     0.519793E-01     2.46251       -0.935131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66283918     iterations=    11 aa     0.262356E-01    -2.42673        0.895013    
guidesymopt> BEST orientation guidesym value     -20.88499592     for aa     -1.037292862       -0.1765720861         1.129324349     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0333059     RMS=    0.5983776303E-02
guidesymcheck> mean and sd:         0.4642438544        0.4152704222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0627915243        2.0627915243       -3.2788759911
guidesymcheck> mean and sd:         0.4762059554        0.4404069951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9582033645        2.9398525772       -3.0674409339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13613 E=    -121.051816285870     steps=   71 RMS= 0.70486E-02 Markov E=    -121.033305881836     t=      835.1
guidesymopt> initial guidesym value for identity orientation=    -20.36074990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77549286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45570962     iterations=     8 aa     0.724520        -1.93514        -2.04372    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86595986     iterations=     8 aa      2.13078       -0.343886        0.311908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46683679     iterations=    10 aa     0.224757         1.50966       -0.734298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78909851     iterations=    17 aa    -0.443902        0.712160       -0.282762E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15411288     iterations=     8 aa    -0.115611        -1.65244        0.987473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45570962     iterations=     8 aa      1.48304        0.522909        0.231419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62658354     iterations=     9 aa     0.747169        0.592693        0.185463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24570414     iterations=    10 aa    -0.534850         1.40234        -1.29331    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13807317     iterations=     7 aa    -0.729100        0.396079        -1.46882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77812414     iterations=    21 aa    -0.221589        0.996423        -1.12753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68006580     iterations=    13 aa      2.26301        0.402952       -0.715152    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86595986     iterations=    12 aa    -0.933232        0.359605        0.109961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50470968     iterations=    12 aa    -0.312445        -1.05932        -1.10013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22088098     iterations=     9 aa     0.344699         1.25635       -0.114043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68006580     iterations=    19 aa     0.926584E-01     2.30902        0.754752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16293205     iterations=     9 aa     -1.93979         1.92516        0.362135    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86595986     iterations=    13 aa      1.82064         1.67057         1.24241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42568277     iterations=    11 aa    -0.460094        -2.90949         1.96846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23372367     iterations=    10 aa     -2.30868        -1.38589        0.747227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68006580     iterations=    21 aa    -0.215116       -0.958055        0.951920    
guidesymopt> BEST orientation guidesym value     -20.86595986     for aa    -0.9332323599        0.3596051847        0.1099608294     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0518163     RMS=    0.7048585017E-02
guidesymcheck> mean and sd:         0.4587272292        0.4238159340 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.8668903320        1.8668903320       -3.1518584555
      56        2.1157329691        2.1157329691       -3.8109930796
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13614 E=     -119.9183442295 steps=   96 RMS= 0.61222E-02                               t=      835.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13615 E=     -120.8370708452 steps=  121 RMS= 0.59402E-02                               t=      835.2
guidesymcheck> mean and sd:         0.4952521764        0.4695555542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.2432655748        4.3589985440       -3.8456279810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13616 E=    -119.698664069457     steps=   97 RMS= 0.72642E-02 Markov E=    -121.051816285870     t=      835.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13617 E=    -120.704821704112     steps=  100 RMS= 0.75663E-02 Markov E=    -121.051816285870     t=      835.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13618 E=    -120.333414388053     steps=   81 RMS= 0.63092E-02 Markov E=    -121.051816285870     t=      835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13619 E=    -120.039920970027     steps=  109 RMS= 0.72388E-02 Markov E=    -121.051816285870     t=      835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13620 E=    -121.052521915329     steps=   70 RMS= 0.73706E-02 Markov E=    -121.051816285870     t=      835.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13621 E=    -120.030226895704     steps=   82 RMS= 0.77877E-02 Markov E=    -121.052521915329     t=      835.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13622 E=    -121.028088297890     steps=   78 RMS= 0.72014E-02 Markov E=    -121.052521915329     t=      835.6
guidesymopt> initial guidesym value for identity orientation=    -20.35302262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78959094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53972484     iterations=    13 aa     -1.74024        -1.12077        -1.82410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73877961     iterations=     7 aa      1.32125         1.76682        0.780866E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59758687     iterations=    11 aa    -0.258052        0.495175       -0.338471    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53972484     iterations=    13 aa      2.00899       -0.154839         1.72897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43532365     iterations=     7 aa     0.973748        0.952755         1.89472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42347491     iterations=     8 aa      1.23880        0.861994         1.88970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73877961     iterations=     9 aa     -1.09059         2.27292         1.16870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73877961     iterations=    11 aa      1.14095         1.89456        0.189333    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07924185     iterations=     5 aa     0.204569         1.30690        -2.36119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57402687     iterations=     9 aa      1.36067       -0.776272       -0.998601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60353130     iterations=     5 aa     -1.57318         1.61376        0.249470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53304766     iterations=    12 aa     -1.98316        -2.13266        0.697929E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53972484     iterations=    14 aa      1.39783         1.14602        -1.81340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63564030     iterations=    16 aa     -1.67702        -1.51987       -0.274327E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78451262     iterations=    16 aa    -0.495425        0.818356       -0.320836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63564030     iterations=    13 aa    -0.258781         1.02155         1.95313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53304766     iterations=     7 aa    -0.830285E-01    0.292940         2.44814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73877961     iterations=    11 aa     -1.11760        0.527067        -2.35371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57402687     iterations=    11 aa     -1.29344        -1.17869        0.949444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57402687     iterations=    14 aa     -1.09533        -1.44544         1.21140    
guidesymopt> BEST orientation guidesym value     -21.07924185     for aa     0.2045687006         1.306897862        -2.361188833     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0280883     RMS=    0.7201401972E-02
guidesymcheck> mean and sd:         0.4478477717        0.4447053283 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.9266316208        1.9266316208       -3.2735841112
      56        2.0765995315        2.0765995315       -3.8437086302
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13623 E=     -121.1277974521 steps=  155 RMS= 0.55132E-02                               t=      835.7
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13624 E=     -120.4260476904 steps=   56 RMS= 0.72747E-02                               t=      835.7
guidesymcheck> mean and sd:         0.4778126019        0.4968025565 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.5313086499        4.6079081814       -3.8256688175
guidesymcheck> new minimum improves the energy from     -121.0280883     to     -121.1277975    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13625 E=    -121.163187023957     steps=   75 RMS= 0.72057E-02 Markov E=    -121.127797452137     t=      835.8
guidesymopt> initial guidesym value for identity orientation=    -20.20507396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07397967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69152224     iterations=    10 aa     0.755271        0.519468       -0.589235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69152224     iterations=    10 aa     0.487855        0.760124        0.150919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33957780     iterations=     7 aa     -1.16295        -1.67114         1.52291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55045201     iterations=    13 aa    -0.829583        -1.11655        -2.45660    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07397967     iterations=     8 aa     0.692630E-01     1.28454        -2.21733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69152224     iterations=    17 aa     0.909217        -2.30902         1.02866    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07397967     iterations=     9 aa     -1.50512        -2.47683        -1.56954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98154476     iterations=    12 aa    -0.529713        0.241526        -2.63243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71783417     iterations=    20 aa      1.68281        -1.36210       -0.206412E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28340879     iterations=    15 aa     0.519789E-01    0.269168         2.69678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34064363     iterations=    10 aa     0.379838         1.57925         2.08884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54704661     iterations=    17 aa     -2.51486         1.04754        -3.16130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06752081     iterations=    12 aa     -1.30609        -2.79613        0.679580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69152224     iterations=    20 aa     0.404588        -2.35808        0.848693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34064363     iterations=     8 aa     0.285643         1.64254         2.18350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98154476     iterations=     7 aa    -0.733714E-01   -0.435407        0.962465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72067176     iterations=    12 aa    -0.911731       -0.372698       -0.765854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55045201     iterations=    23 aa      1.17292        0.217032         1.80777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71783417     iterations=    20 aa      1.69156        -1.35115       -0.131975E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98154476     iterations=    17 aa     0.224762E-01   -0.460591         1.38637    
guidesymopt> BEST orientation guidesym value     -21.07397967     for aa    -0.9514147543        0.3211281735        0.1088336296     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1631870     RMS=    0.7205718094E-02
guidesymcheck> mean and sd:         0.4087916030        0.3997194742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.9020899863        1.9020899863       -3.6470141396
guidesymcheck> mean and sd:         0.4412647697        0.4306680375 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13626 E=    -120.677877074781     steps=  126 RMS= 0.58719E-02 Markov E=    -121.163187023957     t=      835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13627 E=    -120.666671210459     steps=   53 RMS= 0.60941E-02 Markov E=    -121.163187023957     t=      835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13628 E=    -120.290279798047     steps=   84 RMS= 0.78954E-02 Markov E=    -121.163187023957     t=      835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13629 E=    -120.207806605836     steps=  124 RMS= 0.64264E-02 Markov E=    -121.163187023957     t=      836.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13630 E=    -120.567197177808     steps=  105 RMS= 0.71820E-02 Markov E=    -121.163187023957     t=      836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13631 E=    -120.676105728707     steps=  142 RMS= 0.74263E-02 Markov E=    -121.163187023957     t=      836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13632 E=    -121.166110810884     steps=   52 RMS= 0.66187E-02 Markov E=    -121.163187023957     t=      836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13633 E=    -120.014294821165     steps=   87 RMS= 0.76514E-02 Markov E=    -121.166110810884     t=      836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13634 E=    -120.610919735008     steps=   72 RMS= 0.60126E-02 Markov E=    -121.166110810884     t=      836.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13635 E=    -118.728052776022     steps=   76 RMS= 0.78775E-02 Markov E=    -121.166110810884     t=      836.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13636 E=    -119.967900707811     steps=   86 RMS= 0.64894E-02 Markov E=    -121.166110810884     t=      836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13637 E=    -121.150413343485     steps=  186 RMS= 0.77876E-02 Markov E=    -121.166110810884     t=      836.5
guidesymopt> initial guidesym value for identity orientation=    -20.02137251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46881274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84306548     iterations=     8 aa     -1.13061        0.818315         1.46111    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52423112     iterations=    12 aa      2.07112         1.85315        -1.45630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46881274     iterations=    14 aa      1.94265       -0.947204        0.373074    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55185504     iterations=    35 aa     0.907243       -0.366773        -2.16352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52423112     iterations=     8 aa     -2.37845       -0.701507         1.17632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43439524     iterations=    10 aa      1.41533         1.65546        0.904359E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01402925     iterations=     8 aa    -0.773726         1.84145        -1.81523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43439524     iterations=    22 aa      2.33993       -0.771162        -1.15152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46881274     iterations=    16 aa    -0.688090        0.731051       -0.767491E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19003269     iterations=    11 aa     0.249288        -1.16451       -0.850699E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55185504     iterations=    15 aa     0.633465        0.466301       -0.256279    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61807449     iterations=     9 aa      1.52411         2.08825         1.33907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86886828     iterations=     7 aa      1.77674        0.564915E-02    -2.27294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05662320     iterations=    10 aa     -1.54140         1.13583       -0.920453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01402925     iterations=    10 aa     0.468114         1.84567         1.88400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09678151     iterations=    13 aa     -1.05726        -1.82530         1.62172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09678151     iterations=    22 aa     -1.33513         1.27572       -0.889256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80111201     iterations=    10 aa      2.20741        0.778506        0.211449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04062740     iterations=     7 aa      1.72603        0.961801        -2.23515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73176508     iterations=    12 aa     0.138214       -0.548766         1.17299    
guidesymopt> BEST orientation guidesym value     -20.61807449     for aa      1.524107043         2.088246745         1.339070684     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1504133     RMS=    0.7787637887E-02
guidesymcheck> mean and sd:         0.4835766900        0.4227054832 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4809537303        0.4204442972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8724195996        2.2604981896       -2.8384153607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13638 E=    -119.756171799947     steps=  101 RMS= 0.69991E-02 Markov E=    -121.150413343485     t=      836.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13639 E=    -120.221638238228     steps=   68 RMS= 0.78712E-02 Markov E=    -121.150413343485     t=      836.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13640 E=    -121.116143195643     steps=   93 RMS= 0.72740E-02 Markov E=    -121.150413343485     t=      836.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.88520994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32849248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99657525     iterations=    14 aa      1.18965       -0.761574        -1.15848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69055576     iterations=     9 aa     0.112823        -2.49865        -2.01168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72388284     iterations=     9 aa    -0.147860         2.49776       -0.351731E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80011606     iterations=     9 aa     -2.84787         1.16391        0.840150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99657525     iterations=    10 aa     0.969695         1.03115         1.17507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18049154     iterations=     9 aa     -1.37389        -2.29321       -0.858814    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36799246     iterations=    16 aa     0.905056       -0.539712        -2.40883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80011606     iterations=    10 aa    -0.549176       -0.204007        -1.43599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17150438     iterations=    15 aa     -1.08891         1.58747        0.522675    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36799246     iterations=    15 aa     -2.23221       -0.824686       -0.390430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94332376     iterations=    16 aa      1.57072         2.59821        0.630181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80011606     iterations=    12 aa    -0.188774       -0.502157        0.231301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69055576     iterations=    12 aa      1.14977        -1.72508        -1.47465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32849248     iterations=    12 aa    -0.930195        0.435547        0.696876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83073604     iterations=    10 aa     0.422719       -0.851605E-02   -0.973285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83288407     iterations=     8 aa     -1.89806       -0.321425E-01    -1.26565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17150438     iterations=    13 aa    -0.610150         1.79258        0.153227    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.36799246     iterations=    10 aa     -1.09028        -2.10405        0.330613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32849248     iterations=     9 aa      1.21452        -1.76502       -0.174053    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.36799246     iterations=    22 aa     -2.34690       -0.530645       -0.513576    
guidesymopt> BEST orientation guidesym value     -20.36799246     for aa     -2.346900744       -0.5306454074       -0.5135759624     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1161432     RMS=    0.7273982248E-02
guidesymcheck> mean and sd:         0.5303883585        0.3822346838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4663540807        0.2946076465 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13641 E=    -120.756022512107     steps=   91 RMS= 0.79778E-02 Markov E=    -121.116143195643     t=      836.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13642 E=    -120.356109313076     steps=  153 RMS= 0.75403E-02 Markov E=    -121.116143195643     t=      836.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13643 E=    -121.124216656889     steps=   66 RMS= 0.63300E-02 Markov E=    -121.116143195643     t=      836.9
guidesymopt> initial guidesym value for identity orientation=    -19.93494778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33622366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15391669     iterations=    16 aa    -0.990899         2.32471         1.21200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88097863     iterations=     8 aa      1.00605         2.30693        0.674189    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63986332     iterations=    11 aa     0.807383E-01     1.27638        -2.23883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70501326     iterations=     8 aa    -0.960671        -1.95585        -1.97869    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33622366     iterations=    15 aa     0.542403        -2.11529       -0.570605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89967148     iterations=    11 aa     -1.70295        0.272491         1.91934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04243418     iterations=    16 aa     -1.77291        0.626001       -0.651556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89925806     iterations=     9 aa    -0.139218         1.06594        0.810697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81379183     iterations=     9 aa     -2.34273        0.208686        -1.91885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91434452     iterations=     9 aa     -1.77947       -0.140223         2.00442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98194737     iterations=    13 aa    -0.729743       -0.921767        0.508572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20125101     iterations=    12 aa    -0.728458       -0.966968        0.507745E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20125101     iterations=    15 aa      1.27046        -1.16812         2.48858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38027966     iterations=    13 aa    -0.710709        -2.27005        0.469948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82747122     iterations=     8 aa     -2.70817        0.866974       -0.434869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38027966     iterations=     6 aa     0.927477       -0.644144        -2.58677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09195344     iterations=    10 aa     -3.08076        0.125163        0.173907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12736010     iterations=    15 aa    -0.252384E-02     2.50262       -0.963531    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63986332     iterations=    15 aa    -0.969483        0.231708        0.275165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00904068     iterations=     8 aa      1.11625       -0.936046       -0.891449    
guidesymopt> BEST orientation guidesym value     -20.63986332     for aa     0.8073828279E-01     1.276381084        -2.238834643     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1242167     RMS=    0.6329997206E-02
guidesymcheck> mean and sd:         0.4655982034        0.4322426745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4881346084        0.4711323718 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13644 E=    -121.128712312482     steps=   94 RMS= 0.64997E-02 Markov E=    -121.124216656889     t=      837.0
guidesymopt> initial guidesym value for identity orientation=    -19.94275789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34933542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33782526     iterations=    11 aa     -1.53700        -1.78323        0.544040E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94290895     iterations=     9 aa     0.557209E-02    -1.76149       -0.284718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94290895     iterations=     6 aa     -1.32222        0.784759         1.37086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33782526     iterations=     9 aa     0.853804        0.726453E-01    -1.35733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74991910     iterations=     6 aa      1.71654        0.918767         1.56582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01991679     iterations=    12 aa     -1.48442         1.35403        -1.16693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23694464     iterations=    21 aa    -0.239649         2.15089         1.02037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06810234     iterations=    10 aa     0.839881         1.82687       -0.889810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33782526     iterations=     9 aa    -0.605320        -2.33256        0.491803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86909968     iterations=    11 aa    -0.629414        -3.07532        0.938662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25915335     iterations=    12 aa      1.19487         1.70642       -0.920665E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23694464     iterations=     8 aa    -0.306331        -1.13565        0.800900    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64234428     iterations=    14 aa     0.356278        -2.40435        -1.11653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65932886     iterations=     8 aa      2.63564       -0.423720       -0.356196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67383732     iterations=     9 aa    -0.925794         2.34296        0.317964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86909968     iterations=    16 aa     0.552717       -0.223922        0.938716E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80867511     iterations=     7 aa     0.235836        0.153743        -2.54143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09905929     iterations=     8 aa    -0.441796E-02   -0.136416       -0.787932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33782526     iterations=    16 aa     -2.23569       -0.857288       -0.421912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34933542     iterations=    11 aa    -0.582447        0.842904       -0.213577    
guidesymopt> BEST orientation guidesym value     -20.64234428     for aa     0.3562778801        -2.404352642        -1.116525509     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1287123     RMS=    0.6499664084E-02
guidesymcheck> mean and sd:         0.4704439702        0.4557099678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9433440524        1.9433440524       -3.4800710090
guidesymcheck> mean and sd:         0.4432148704        0.4053559885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0876124758        2.4998391898       -3.0798705532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13645 E=    -120.712992168787     steps=   56 RMS= 0.71292E-02 Markov E=    -121.128712312482     t=      837.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13646 E=    -121.081180592241     steps=   62 RMS= 0.65736E-02 Markov E=    -121.128712312482     t=      837.1
guidesymopt> initial guidesym value for identity orientation=    -19.87733985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25024514    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25393035     iterations=    18 aa     0.946697       -0.667139        -2.65422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25024514     iterations=     8 aa    -0.737436        0.860126       -0.290391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25024514     iterations=    14 aa      1.60529        -1.21587        0.648332E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71013944     iterations=     9 aa     0.299102        0.274965E-01    -1.28514    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25024514     iterations=    11 aa     -1.07255        0.408884        0.596185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.25324020     iterations=    18 aa     -1.21389       -0.691700E-01    -1.72619    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38003196     iterations=     9 aa     -2.37985       -0.103379        0.925342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06813106     iterations=    10 aa     -1.60025       -0.958833        0.628020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25024514     iterations=     8 aa     0.430955         1.33825        -2.05687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94818759     iterations=     9 aa     0.104128       -0.666473E-01     2.06237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31091881     iterations=    11 aa      2.55801        -1.34747         1.40793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30861580     iterations=    11 aa     -2.23351        -1.10240       -0.794342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25024514     iterations=    12 aa      1.11237        -1.70162       -0.371191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66822140     iterations=     8 aa    -0.888500         1.49590         1.30585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83313878     iterations=    14 aa      2.35876       -0.684227       -0.636398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30861580     iterations=    11 aa     -1.42129        -1.89114       -0.371185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94818759     iterations=    10 aa     0.253374E-01   -0.101023        0.552580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25024514     iterations=     8 aa     0.349734        -2.10221       -0.875810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67112657     iterations=     8 aa    -0.558010        0.194793        -2.31243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00914378     iterations=     8 aa      1.06518        0.109868        0.942076    
guidesymopt> BEST orientation guidesym value     -20.38003196     for aa     -2.379854813       -0.1033793202        0.9253423273     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0811806     RMS=    0.6573587286E-02
guidesymcheck> mean and sd:         0.4585855391        0.2998888554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4689443470        0.3166211395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13647 E=    -121.173426610735     steps=   75 RMS= 0.47633E-02 Markov E=    -121.081180592241     t=      837.2
guidesymopt> initial guidesym value for identity orientation=    -19.84062789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32159537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01141766     iterations=    17 aa    -0.190176        0.592671       -0.551276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69500583     iterations=    11 aa      1.74500        0.135722        0.909798    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87000099     iterations=    10 aa      1.68531        0.873203        -2.22196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70738221     iterations=     8 aa      1.79218        -2.35656        0.127407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24445427     iterations=    10 aa     -1.51873         1.26504        -1.10857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81167935     iterations=     6 aa      1.89334        -1.04037         1.66356    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39555383     iterations=    17 aa    -0.105556        -2.57052        -1.28764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16270902     iterations=     9 aa     0.847182        0.116335        -1.27528    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87000099     iterations=     9 aa     0.260604         1.43453       -0.847860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91537839     iterations=     9 aa     0.163066E-01   -0.143449        0.215928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29126020     iterations=    13 aa    -0.641233       -0.716392        0.116048    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.39555383     iterations=    12 aa     0.981312        -2.11240       -0.877376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01141766     iterations=     7 aa     0.648318E-01    0.661703        -1.33904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24445427     iterations=     8 aa      1.01241        0.975347         1.10148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27190976     iterations=     7 aa     -2.29139       -0.513010       -0.858577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16270902     iterations=    13 aa     0.613509        0.507408       -0.229539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32159537     iterations=    11 aa      1.32894        -1.51284       -0.210569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01141766     iterations=    13 aa    -0.513452        0.360910        0.702384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26660086     iterations=    13 aa      1.80029         1.17052       -0.538494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91537839     iterations=    19 aa     -2.22025         2.07444        0.159481    
guidesymopt> BEST orientation guidesym value     -20.39555383     for aa    -0.1055562021        -2.570521636        -1.287640929     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1734266     RMS=    0.4763305549E-02
guidesymcheck> mean and sd:         0.5305280081        0.5047228460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        2.0498341387        2.0498341387       -3.6211247547
       9        2.3149499325        2.3149499325       -3.5143299985
guidesymcheck> suggest replacing atom        9 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13648 E=     -120.2945822619 steps=  117 RMS= 0.75443E-02                               t=      837.3
guidesymcheck> suggest replacing atom       62 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13649 E=     -119.8211504625 steps=   63 RMS= 0.79674E-02                               t=      837.3
guidesymcheck> mean and sd:         0.4810656170        0.4051638141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7184289067        3.7682630453       -2.1997589704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13650 E=    -119.737350520803     steps=   80 RMS= 0.75016E-02 Markov E=    -121.173426610735     t=      837.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13651 E=    -121.401236411588     steps=   51 RMS= 0.64716E-02 Markov E=    -121.173426610735     t=      837.4
guidesymopt> initial guidesym value for identity orientation=    -19.90738390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97607692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46602282     iterations=     5 aa     0.225786        0.798239        0.930897    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46602282     iterations=    11 aa     0.914064       -0.131267        -1.77565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97607692     iterations=    12 aa     0.139667         3.10159       -0.641974E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73543461     iterations=    13 aa    -0.195443        0.811675E-01    0.565911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45331078     iterations=     9 aa     0.936380       -0.294085        0.962367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24967917     iterations=    13 aa      1.81533       -0.869690        0.537946    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63021442     iterations=    16 aa     0.218910         1.31114        -2.42729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45331078     iterations=    12 aa     0.250917         2.35479       -0.904885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97607692     iterations=    11 aa    -0.555708         3.04640       -0.498783E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45331078     iterations=     8 aa     -2.39701       -0.418016         1.03940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09861610     iterations=    22 aa    -0.199065E-02    -1.25008       -0.376805    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63021442     iterations=     9 aa    -0.158438         1.16533        -1.91398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98796062     iterations=    12 aa    -0.537061        0.443841        0.860126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09861610     iterations=    23 aa     0.739760         1.84095       -0.798199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71006708     iterations=    12 aa      1.20808         1.45080        -1.63325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32268263     iterations=    16 aa     -1.18354        0.315615        -2.06348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88355635     iterations=     9 aa    -0.393144         1.27080        0.718997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45331078     iterations=     8 aa     -2.25420        -1.41563         1.32970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32268263     iterations=     8 aa      1.70537         1.32788       -0.259439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91777073     iterations=    11 aa     -1.32116         1.64749        -1.67301    
guidesymopt> BEST orientation guidesym value     -20.63021442     for aa     0.2189103184         1.311142957        -2.427287850     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4012364     RMS=    0.6471559807E-02
guidesymcheck> mean and sd:         0.4469928407        0.4222328147 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8689870325        1.8689870325       -3.0952914270
guidesymcheck> mean and sd:         0.4620753795        0.4558824252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1841348893        2.7823213947       -3.4508345909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13652 E=    -121.218081338353     steps=   79 RMS= 0.75699E-02 Markov E=    -121.401236411588     t=      837.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13653 E=    -120.631420765991     steps=  117 RMS= 0.76836E-02 Markov E=    -121.401236411588     t=      837.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13654 E=    -120.707179916428     steps=  102 RMS= 0.54534E-02 Markov E=    -121.401236411588     t=      837.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13655 E=    -121.050801122211     steps=   87 RMS= 0.69156E-02 Markov E=    -121.401236411588     t=      837.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13656 E=    -121.401800148293     steps=   49 RMS= 0.46553E-02 Markov E=    -121.401236411588     t=      837.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13657 E=    -120.962164441260     steps=   87 RMS= 0.71328E-02 Markov E=    -121.401800148293     t=      837.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13658 E=    -120.558161602003     steps=  147 RMS= 0.44924E-02 Markov E=    -121.401800148293     t=      837.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13659 E=    -121.015333019433     steps=  182 RMS= 0.63265E-02 Markov E=    -121.401800148293     t=      837.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13660 E=    -120.604294676305     steps=   91 RMS= 0.76517E-02 Markov E=    -121.401800148293     t=      838.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13661 E=    -120.565887282174     steps=   83 RMS= 0.56267E-02 Markov E=    -121.401800148293     t=      838.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13662 E=    -120.150989711400     steps=   79 RMS= 0.69680E-02 Markov E=    -121.401800148293     t=      838.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13663 E=    -120.324234654472     steps=   89 RMS= 0.59302E-02 Markov E=    -121.401800148293     t=      838.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13664 E=    -121.352078654128     steps=  103 RMS= 0.69526E-02 Markov E=    -121.401800148293     t=      838.2
guidesymopt> initial guidesym value for identity orientation=    -19.89106389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78160522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99157065     iterations=    11 aa     -1.52744       -0.495539        -2.64171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00756068     iterations=    10 aa    -0.782388        -1.52111       -0.904970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78160522     iterations=    18 aa     0.962860       -0.203049         1.12722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01553114     iterations=     9 aa     -3.12554       -0.333144        0.136345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86040742     iterations=    10 aa     -1.61872       -0.488772         1.33624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61859994     iterations=     7 aa      1.41255        -1.43634         1.79559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60354140     iterations=    20 aa     0.124276         1.29180        -2.33018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60354140     iterations=    15 aa    -0.956535        0.244542        0.212112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96251450     iterations=     7 aa    -0.151203        -1.25388         1.73886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33772462     iterations=     9 aa      2.14895         1.49247         1.44892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17037434     iterations=    10 aa      2.73963         1.03637        -1.04880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51989553     iterations=    13 aa      1.07356        -2.44908        0.994680    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78160522     iterations=    11 aa    -0.553502        -1.05482        -2.24909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86040742     iterations=     9 aa    -0.416672         1.59800        -1.18041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29055456     iterations=     9 aa    -0.858526        0.718107       -0.111755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34911721     iterations=    14 aa    -0.250887        0.902233         1.51968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08470513     iterations=    11 aa    -0.702304         1.69953        0.403861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51989553     iterations=    13 aa     -2.11225         2.00336        -1.17314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51989553     iterations=     9 aa    -0.742479        -2.30155        0.424587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82985021     iterations=     9 aa     0.175198        -1.86884         1.28777    
guidesymopt> BEST orientation guidesym value     -20.78160522     for aa    -0.5535024896        -1.054820470        -2.249086948     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3520787     RMS=    0.6952551032E-02
guidesymcheck> mean and sd:         0.4243323469        0.3145897934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5022574998        1.5022574998       -3.8436915916
guidesymcheck> mean and sd:         0.4096691124        0.2864940970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13665 E=    -120.681520413978     steps=  102 RMS= 0.61665E-02 Markov E=    -121.352078654128     t=      838.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13666 E=    -120.705834928297     steps=   80 RMS= 0.71942E-02 Markov E=    -121.352078654128     t=      838.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13667 E=    -120.691227795290     steps=  121 RMS= 0.62656E-02 Markov E=    -121.352078654128     t=      838.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13668 E=    -120.432499898260     steps=   73 RMS= 0.55864E-02 Markov E=    -121.352078654128     t=      838.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13669 E=    -121.344238698259     steps=   72 RMS= 0.72109E-02 Markov E=    -121.352078654128     t=      838.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13670 E=    -121.353958888133     steps=   88 RMS= 0.58481E-02 Markov E=    -121.352078654128     t=      838.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13671 E=    -119.991507578692     steps=  111 RMS= 0.52247E-02 Markov E=    -121.353958888133     t=      838.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13672 E=    -121.376208131587     steps=   69 RMS= 0.79284E-02 Markov E=    -121.353958888133     t=      838.6
guidesymopt> initial guidesym value for identity orientation=    -19.92176882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37371526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04162972     iterations=     9 aa     -1.95758        0.567675E-01     2.19910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00372439     iterations=    10 aa      1.33774       -0.732480       -0.650741    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80531937     iterations=    13 aa     -1.97076        -2.03646         1.47204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79395376     iterations=     5 aa    -0.330374        -1.60153         2.34982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98488453     iterations=     7 aa    -0.358230       -0.256659        0.551450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00372439     iterations=     6 aa      1.42408        0.589819        0.784565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37371526     iterations=    10 aa     0.371905        -1.16108         1.70763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25809234     iterations=    12 aa    -0.517031        -2.30203        0.109358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83256987     iterations=    13 aa     0.184882        0.193358        0.133749E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37371526     iterations=     9 aa     0.186365         2.15024        0.667966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12404250     iterations=    12 aa      1.29421         1.27763        0.416415E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26703433     iterations=    12 aa     0.302748        0.793885        0.272577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37371526     iterations=    16 aa      1.93570        0.912361       -0.581222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12404250     iterations=     9 aa      1.99733       -0.480268        -1.33334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45425390     iterations=     8 aa    -0.197104        0.871245         1.93596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38678027     iterations=    13 aa     0.650582        -2.07043       -0.500893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92118684     iterations=    13 aa     0.784551         1.30980        0.796134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06048779     iterations=     8 aa     -2.12655       -0.288368       -0.622176    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80531937     iterations=    13 aa      1.00892         1.18643         2.97185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37371526     iterations=     9 aa     0.177698        -1.15300         1.43335    
guidesymopt> BEST orientation guidesym value     -20.80531937     for aa      1.008919008         1.186431210         2.971848485     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3762081     RMS=    0.7928431767E-02
guidesymcheck> mean and sd:         0.4512087605        0.3622194247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9137377638        1.9137377638       -3.4797432918
guidesymcheck> mean and sd:         0.4212570034        0.3046938506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4872420421        1.7602330123       -3.4464444638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13673 E=    -119.334882872118     steps=   79 RMS= 0.79012E-02 Markov E=    -121.376208131587     t=      838.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13674 E=    -121.369908021508     steps=  119 RMS= 0.77224E-02 Markov E=    -121.376208131587     t=      838.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13675 E=    -120.218409023068     steps=   84 RMS= 0.70307E-02 Markov E=    -121.376208131587     t=      838.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13676 E=    -121.046380582828     steps=   81 RMS= 0.79844E-02 Markov E=    -121.376208131587     t=      838.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13677 E=    -120.947642094419     steps=  108 RMS= 0.70578E-02 Markov E=    -121.376208131587     t=      838.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13678 E=    -120.629270213877     steps=  155 RMS= 0.59174E-02 Markov E=    -121.376208131587     t=      839.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13679 E=    -121.343999976083     steps=   57 RMS= 0.68213E-02 Markov E=    -121.376208131587     t=      839.0
guidesymopt> initial guidesym value for identity orientation=    -19.91177583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43616181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03066481     iterations=    13 aa     -1.50056       -0.400513        0.100341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06867994     iterations=     7 aa     0.986077E-01   -0.936302E-01     2.36209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90562295     iterations=     9 aa    -0.684215         1.66408        -1.27744    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78921117     iterations=    17 aa     -1.42275       -0.845086        -3.08001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43616181     iterations=     9 aa      2.22519        -1.45500        -1.56757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52913790     iterations=     6 aa     -2.42937         1.18641        -1.00654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06994670     iterations=    12 aa     0.594749         1.38406       -0.821799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34808558     iterations=     7 aa     -1.10640        0.121577         1.27420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51132035     iterations=    13 aa    -0.392799         1.02684        -1.52168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16617251     iterations=    18 aa     0.187526E-01    -1.30021       -0.193045    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78921117     iterations=    27 aa    -0.480446        -1.09916        -2.07864    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78921117     iterations=    18 aa      3.31292        0.510275        -1.47233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52913790     iterations=     9 aa    -0.671150        -2.35112        0.491098    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78921117     iterations=    14 aa     -1.35615         1.69822       -0.719200E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78921117     iterations=    10 aa     -1.14923       -0.960692        -2.84276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43616181     iterations=    15 aa     -1.15158         1.52234        -3.09792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16617251     iterations=     9 aa    -0.117260        -1.30166       -0.371141    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78921117     iterations=    15 aa     -1.28421         1.75524       -0.120143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97125454     iterations=    10 aa     0.546434         1.89135         2.05225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51132035     iterations=    16 aa      1.75770        -1.27701       -0.298153    
guidesymopt> BEST orientation guidesym value     -20.78921117     for aa      3.312920593        0.5102750778        -1.472328907     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3440000     RMS=    0.6821321463E-02
guidesymcheck> mean and sd:         0.4018812074        0.2940681420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5765702800        1.5765702800       -3.4859101096
guidesymcheck> mean and sd:         0.4363848683        0.3570910085 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7950836091        2.5069141045       -3.4851681235
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13680 E=    -121.377407479620     steps=   73 RMS= 0.66031E-02 Markov E=    -121.343999976083     t=      839.1
guidesymopt> initial guidesym value for identity orientation=    -19.94191167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17462544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86856381     iterations=    17 aa     0.974923       -0.268978         1.05761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48340825     iterations=     9 aa    -0.883102E-01    -2.50392        -1.29232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17462544     iterations=     7 aa      1.87140        -2.60057       -0.148228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36890565     iterations=     9 aa      1.48618         1.45790       -0.208165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48340825     iterations=     8 aa    -0.212312         1.16047        -1.82957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24959399     iterations=    13 aa     -1.09308        -2.40677        -1.36235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60555328     iterations=     8 aa    -0.250142        0.886233         1.96249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60555328     iterations=    14 aa     0.893565       -0.203106        -1.93687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25872043     iterations=    19 aa    -0.716640        0.729897        0.784071E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86856381     iterations=    12 aa    -0.699270        -1.06077        -2.35733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81722142     iterations=     6 aa    -0.621398        -1.79338       -0.839472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36890565     iterations=    17 aa     -1.27522        0.193227        -1.94402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36890565     iterations=    10 aa      2.29741       -0.418528E-01    -1.11423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36890565     iterations=    11 aa      1.60456         1.33869       -0.305985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18368076     iterations=    12 aa    -0.646376        -1.22890        -1.02028    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86856381     iterations=    29 aa      3.65217       -0.934733        -1.09883    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86856381     iterations=    21 aa      1.09454        0.915954         2.74053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60555328     iterations=    20 aa      1.53713        -2.30591         1.09636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73824789     iterations=    11 aa     -2.45264        -1.47923       -0.116071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02769333     iterations=     7 aa    -0.910340         1.57230        -1.68800    
guidesymopt> BEST orientation guidesym value     -20.86856381     for aa      3.652168442       -0.9347327069        -1.098831437     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3774075     RMS=    0.6603050545E-02
guidesymcheck> mean and sd:         0.3960264314        0.3050814027 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.3699540982        1.3699540982       -3.7388567336
      27        1.4439756378        1.4439756378       -3.4247180616
guidesymcheck> suggest replacing atom       27 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13681 E=     -121.2407377140 steps=  122 RMS= 0.74916E-02                               t=      839.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13682 E=     -118.9886030074 steps=   42 RMS= 0.68369E-02                               t=      839.2
guidesymcheck> mean and sd:         0.4174374682        0.3155896991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3847482599        2.0721484482       -3.8122221249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13683 E=    -118.909690884442     steps=  139 RMS= 0.70512E-02 Markov E=    -121.377407479620     t=      839.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13684 E=    -120.921953277466     steps=   93 RMS= 0.78796E-02 Markov E=    -121.377407479620     t=      839.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13685 E=    -120.865594375005     steps=  191 RMS= 0.57339E-02 Markov E=    -121.377407479620     t=      839.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13686 E=    -121.065980583196     steps=   79 RMS= 0.56561E-02 Markov E=    -121.377407479620     t=      839.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13687 E=    -121.377519494097     steps=   71 RMS= 0.56470E-02 Markov E=    -121.377407479620     t=      839.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13688 E=    -120.277713896584     steps=   81 RMS= 0.59039E-02 Markov E=    -121.377519494097     t=      839.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13689 E=    -121.377176071120     steps=  115 RMS= 0.70405E-02 Markov E=    -121.377519494097     t=      839.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13690 E=    -120.022729679448     steps=  131 RMS= 0.77133E-02 Markov E=    -121.377176071120     t=      839.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13691 E=    -121.369423868898     steps=  140 RMS= 0.75563E-02 Markov E=    -121.377176071120     t=      839.8
guidesymopt> initial guidesym value for identity orientation=    -20.08975267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82980357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18372758     iterations=     9 aa     -1.02110        -1.32902         1.26209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14324628     iterations=     8 aa    -0.137482        -1.66486       -0.256937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64841452     iterations=    11 aa    -0.647493       -0.812950       -0.103848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01433304     iterations=     9 aa    -0.754982        0.314763       -0.960009    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82980357     iterations=    13 aa     0.696909        0.394946       -0.471021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64841452     iterations=    13 aa    -0.853123         2.17500         1.11619    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82980357     iterations=    10 aa     -2.43492       -0.227134       -0.637040    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82980357     iterations=    17 aa     -1.05075        -2.12913        0.339038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01433304     iterations=    12 aa      1.69826        -1.90846       -0.863581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50963141     iterations=     6 aa    -0.962085       -0.652422         1.72223    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82980357     iterations=    18 aa     -1.77816        -1.53493       -0.513898E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12993889     iterations=    24 aa      1.67553        -1.49760        0.793225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51682495     iterations=    16 aa    -0.502292         1.20770         2.31219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41909256     iterations=    13 aa      1.09780         1.03927        -2.83581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41909256     iterations=    11 aa     0.893286         1.09065        -2.63707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41909256     iterations=    19 aa     0.348044        -2.23114       -0.722178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79384994     iterations=     9 aa      1.17792        0.509254         2.29083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79384994     iterations=     7 aa      1.16733        0.728287         2.53941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50963141     iterations=    22 aa    -0.338647        -2.55552        -1.38276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41909256     iterations=    16 aa     0.964425        -1.96556       -0.391808    
guidesymopt> BEST orientation guidesym value     -20.82980357     for aa     -1.050751859        -2.129129183        0.3390377845     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3694239     RMS=    0.7556348155E-02
guidesymcheck> mean and sd:         0.4575423413        0.3623189209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0829187949        2.0829187949       -3.8557276514
guidesymcheck> mean and sd:         0.4612451210        0.3382309280 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6179616327        2.1190991355       -3.8002352513
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13692 E=    -121.368548610673     steps=   53 RMS= 0.71852E-02 Markov E=    -121.369423868898     t=      839.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13693 E=    -118.311047486593     steps=   81 RMS= 0.63593E-02 Markov E=    -121.368548610673     t=      840.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13694 E=    -119.506310157245     steps=  108 RMS= 0.79952E-02 Markov E=    -121.368548610673     t=      840.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13695 E=    -121.288101187326     steps=   70 RMS= 0.64846E-02 Markov E=    -121.368548610673     t=      840.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13696 E=    -120.917267733784     steps=   76 RMS= 0.74104E-02 Markov E=    -121.368548610673     t=      840.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13697 E=    -120.074064097131     steps=   77 RMS= 0.50398E-02 Markov E=    -121.368548610673     t=      840.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13698 E=    -120.327169125300     steps=   75 RMS= 0.71544E-02 Markov E=    -121.368548610673     t=      840.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13699 E=    -121.366526452814     steps=   79 RMS= 0.58283E-02 Markov E=    -121.368548610673     t=      840.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13700 E=    -121.365947648574     steps=   68 RMS= 0.76051E-02 Markov E=    -121.366526452814     t=      840.3
guidesymopt> initial guidesym value for identity orientation=    -20.23860705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78086056    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79574739     iterations=    10 aa    -0.126972        -2.49197        -1.30285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30665287     iterations=    16 aa      1.57794        0.974216       -0.404983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69408306     iterations=    20 aa      2.17781        0.603283       -0.775065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78086056     iterations=     9 aa     -2.23029        -1.98458        -1.51782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78086056     iterations=    11 aa     -1.04333       -0.473002         1.89759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78086056     iterations=    18 aa     -1.04037       -0.502178         1.93990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60795695     iterations=    14 aa     -2.24564        -1.18095         1.36394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60795695     iterations=    12 aa     0.989729         2.24568        -1.26031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78086056     iterations=    17 aa    -0.716006        -1.42068         3.01505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78086056     iterations=    11 aa    -0.780343        -1.30660         2.90821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41238374     iterations=     9 aa     0.556339        0.255496         1.64911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29853128     iterations=    11 aa     0.989154       -0.351677        0.270528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72907987     iterations=     9 aa     0.383667        0.682389        0.516084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69408306     iterations=    11 aa     -1.20668        0.253069        -2.09551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55072954     iterations=     7 aa    -0.865675        -2.00451        0.244155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97088456     iterations=     9 aa    -0.361179         1.42254       -0.339599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78086056     iterations=    16 aa      2.13227       -0.574753        0.399873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07909304     iterations=    10 aa      2.55885        0.919568       -0.215182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12424894     iterations=     9 aa      2.17093       -0.910013         1.64523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78086056     iterations=    10 aa    -0.982528       -0.804553         2.34818    
guidesymopt> BEST orientation guidesym value     -20.79574739     for aa    -0.1269719741        -2.491968515        -1.302846710     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3659476     RMS=    0.7605094116E-02
guidesymcheck> mean and sd:         0.4964578533        0.4346986343 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3390891627        2.3390891627       -3.7958882317
guidesymcheck> mean and sd:         0.4979103759        0.4328142956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9027662200        3.4867107314       -3.4027546400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13701 E=    -121.365483725530     steps=   95 RMS= 0.78650E-02 Markov E=    -121.365947648574     t=      840.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13702 E=    -121.368410003440     steps=   57 RMS= 0.55519E-02 Markov E=    -121.365483725530     t=      840.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13703 E=    -119.219938321270     steps=   75 RMS= 0.77834E-02 Markov E=    -121.368410003440     t=      840.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13704 E=    -121.370045330902     steps=   50 RMS= 0.75240E-02 Markov E=    -121.368410003440     t=      840.5
guidesymopt> initial guidesym value for identity orientation=    -20.24085651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70440722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68514305     iterations=    16 aa     0.466572        0.621035        0.256930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52396401     iterations=    18 aa     -2.38617        0.156331        -1.12750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79962751     iterations=    14 aa      2.17064        0.343810        0.623799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05632987     iterations=    11 aa    -0.751144         2.80526        0.590311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11003743     iterations=    11 aa    -0.383642         2.36406        -1.81457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70440722     iterations=    14 aa     0.318491        -2.31955       -0.893703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63138647     iterations=    12 aa     -1.92899        0.973652        0.411935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58137783     iterations=    15 aa    -0.913187        -1.96417        0.572619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58137783     iterations=    11 aa     -2.23234        0.233228       -0.869167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11003743     iterations=    14 aa      1.13682       -0.799573        -1.11879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05632987     iterations=     8 aa    -0.160315         2.83551        0.512468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41497364     iterations=    23 aa    -0.136057E-01    -2.61415         1.11837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10843735     iterations=    12 aa     -1.39563        0.223350         2.40640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20676764     iterations=    13 aa     -1.42623         2.10572        0.268472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74485072     iterations=    12 aa    -0.299927        -1.00249        0.521251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33309809     iterations=     9 aa     0.191149E-01   -0.678469E-01    0.800223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04640668     iterations=    12 aa      2.85884        -1.01452       -0.530734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70440722     iterations=    17 aa      1.62707        -1.46157       -0.139708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05632987     iterations=    16 aa    -0.492789        0.135630        -1.86853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42102100     iterations=    10 aa      2.16682       -0.904889        0.477095    
guidesymopt> BEST orientation guidesym value     -20.79962751     for aa      2.170640335        0.3438100058        0.6237987213     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3700453     RMS=    0.7524029101E-02
guidesymcheck> mean and sd:         0.4888965220        0.4346463893 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3146728519        2.3146728519       -3.7860705847
guidesymcheck> mean and sd:         0.5022933256        0.4406338684 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13705 E=    -120.487106030318     steps=   72 RMS= 0.73559E-02 Markov E=    -121.370045330902     t=      840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13706 E=    -121.370434006846     steps=   51 RMS= 0.53976E-02 Markov E=    -121.370045330902     t=      840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13707 E=    -119.623251716488     steps=   85 RMS= 0.58704E-02 Markov E=    -121.370434006846     t=      840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13708 E=    -120.681259862594     steps=   74 RMS= 0.78819E-02 Markov E=    -121.370434006846     t=      840.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13709 E=    -121.369495454434     steps=   83 RMS= 0.76490E-02 Markov E=    -121.370434006846     t=      840.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13710 E=    -121.202264371942     steps=   91 RMS= 0.61236E-02 Markov E=    -121.369495454434     t=      840.8
guidesymopt> initial guidesym value for identity orientation=    -20.00515155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43416324    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39849780     iterations=    20 aa     0.137559         2.31151       -0.923708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00978963     iterations=    11 aa    -0.798057E-01   -0.158502       -0.453127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02829132     iterations=     8 aa      1.11579       -0.408394         1.64167    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59573284     iterations=     8 aa     -1.08428       -0.337459        -1.40088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15211786     iterations=    14 aa      1.22823        -1.31104        -1.28334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00162371     iterations=     7 aa      2.75592        0.940234       -0.943906    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66284661     iterations=    20 aa     -1.03232       -0.196378E-01    0.759107    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66284661     iterations=    19 aa    -0.139436        -2.49830        -1.29592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01609145     iterations=    10 aa     0.505260         3.06732        0.108859E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43416324     iterations=    25 aa     -1.09316       -0.544539         2.00122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39849780     iterations=    18 aa     -2.21741        0.359865        0.718050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15211786     iterations=     9 aa      1.60328       -0.348603       -0.387601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00978963     iterations=    11 aa     0.344710E-01   -0.178176        0.858511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00162371     iterations=     8 aa      1.31884         2.25499       -0.568280    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66284661     iterations=    12 aa      1.34032        -1.74230       -0.598329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11884750     iterations=    14 aa      1.41618        0.900553        -1.81675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38299087     iterations=    18 aa     0.472484        -2.48734         1.04246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15211786     iterations=    20 aa     -1.51258        0.128678       -0.197422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11884750     iterations=    11 aa      2.01858       -0.556767         1.61485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59573284     iterations=    11 aa     -1.53330         1.89956         1.27774    
guidesymopt> BEST orientation guidesym value     -20.66284661     for aa     -1.032316818       -0.1963783855E-01    0.7591068573     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2022644     RMS=    0.6123599686E-02
guidesymcheck> mean and sd:         0.4860208672        0.4757692790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1790923610        2.1790923610       -3.5471850812
guidesymcheck> mean and sd:         0.4750463485        0.4374502789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9725952853        3.6188377350       -3.4838538720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13711 E=    -120.867551157853     steps=  110 RMS= 0.69972E-02 Markov E=    -121.202264371942     t=      840.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13712 E=    -121.202024250105     steps=   69 RMS= 0.69184E-02 Markov E=    -121.202264371942     t=      840.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13713 E=    -120.538466529851     steps=  143 RMS= 0.51980E-02 Markov E=    -121.202024250105     t=      841.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13714 E=    -120.634993939218     steps=   59 RMS= 0.73496E-02 Markov E=    -121.202024250105     t=      841.0
guidesymopt> initial guidesym value for identity orientation=    -20.25228088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54059863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25789762     iterations=     9 aa     -1.85176         2.53336       -0.352932E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46825894     iterations=    25 aa     -1.43238         2.57066        -1.39146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29475699     iterations=    11 aa     0.216983E-01    0.959207        0.850847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90800233     iterations=     7 aa    -0.411897       -0.191329         1.37515    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46429238     iterations=    12 aa      1.03137        0.124769         1.56179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46429238     iterations=    12 aa    -0.699921         2.16908       -0.575579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90800233     iterations=     5 aa    -0.235731       -0.553698         2.80620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13315761     iterations=     8 aa     0.881793         2.13509         1.46474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25789762     iterations=     8 aa     0.183834E-01   -0.282517E-01    -2.94944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03759935     iterations=     8 aa    -0.264043E-01   -0.679529       -0.585088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08563787     iterations=    11 aa     0.773481        -1.53031        0.541090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39761086     iterations=    13 aa     0.184719       -0.872431        -1.51053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33456102     iterations=     8 aa     0.734415        -2.12202         1.01557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29503753     iterations=    11 aa      2.67787        0.710649        -1.56867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25789762     iterations=     8 aa     0.229812E-01    0.319179E-02   -0.685723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46825894     iterations=     8 aa     0.956979       -0.342485E-01    -1.25661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34615852     iterations=    23 aa    -0.149914        0.902777       -0.966286    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54059863     iterations=    14 aa      1.73744         1.27909       -0.485826    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62767947     iterations=    10 aa    -0.903994        0.437473       -0.948928E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19482189     iterations=    12 aa    -0.973097         1.43064        -1.60770    
guidesymopt> BEST orientation guidesym value     -20.62767947     for aa    -0.9039935809        0.4374726219       -0.9489277771E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6349939     RMS=    0.7349579333E-02
guidesymcheck> mean and sd:         0.4912258067        0.4541555065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1666891122        2.1666891122       -3.5625057420
guidesymcheck> mean and sd:         0.4735483862        0.4503542564 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.9911189077        2.9577216621       -3.3355927021
      47        2.0609034908        4.2275926030       -3.5625057420
guidesymcheck> suggest replacing atom       47 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13715 E=     -119.6704179546 steps=  112 RMS= 0.77778E-02                               t=      841.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13716 E=     -120.8690044999 steps=   89 RMS= 0.61281E-02                               t=      841.2
guidesymcheck> new minimum improves the energy from     -120.6349939     to     -120.8690045    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13717 E=    -120.869671299559     steps=   77 RMS= 0.49216E-02 Markov E=    -120.869004499877     t=      841.2
guidesymopt> initial guidesym value for identity orientation=    -20.34052807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91381751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69695240     iterations=     9 aa     -1.17108        -1.96471       -0.107884E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66646324     iterations=    28 aa    -0.145628        0.830658         1.56304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68877988     iterations=    11 aa    -0.415114        -2.36095        0.755389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68877988     iterations=     9 aa     0.667861        -2.50426         1.11253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65553673     iterations=    20 aa     -2.38755         1.20803        -1.48721    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91381751     iterations=     8 aa      2.26350        -1.51921        -1.56235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66646324     iterations=     9 aa      1.47533        -2.27335         1.01103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39193103     iterations=    11 aa    -0.894746         1.09381         1.38310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61598316     iterations=    20 aa      1.37114       -0.450302E-01     1.04276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34295533     iterations=    10 aa      1.31652         2.67591        0.972454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30935805     iterations=     7 aa     0.929632         1.49493        -1.02647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76908880     iterations=    12 aa     0.873919       -0.655590E-01     1.10041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24877097     iterations=    11 aa    -0.412090       -0.622953        0.748889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61598316     iterations=    15 aa    -0.536882        -1.55763        -2.06605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48441570     iterations=    22 aa      1.18967        -1.14936        -1.69468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05971760     iterations=    12 aa     0.930562        -1.97963       -0.723099    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05971760     iterations=    19 aa    -0.961198E-01     1.20626        -1.74455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39193103     iterations=    21 aa     -1.45164        0.715512         2.05921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66646324     iterations=     8 aa     -2.53005       -0.194926       -0.750517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48441570     iterations=     8 aa     -1.58200         1.09231        -1.26694    
guidesymopt> BEST orientation guidesym value     -21.05971760     for aa     0.9305622233        -1.979631088       -0.7230987005     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8696713     RMS=    0.4921571066E-02
guidesymcheck> mean and sd:         0.4424845906        0.3575246721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6452922378        1.6452922378       -3.6086711206
guidesymcheck> mean and sd:         0.4361069011        0.3611063810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.0910767652        3.7363690030       -3.6086711206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13718 E=    -117.805217560136     steps=   85 RMS= 0.67646E-02 Markov E=    -120.869671299559     t=      841.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13719 E=    -119.971488227711     steps=  100 RMS= 0.77889E-02 Markov E=    -120.869671299559     t=      841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13720 E=    -120.869485205051     steps=   88 RMS= 0.60612E-02 Markov E=    -120.869671299559     t=      841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13721 E=    -121.079931268762     steps=  151 RMS= 0.74751E-02 Markov E=    -120.869485205051     t=      841.5
guidesymopt> initial guidesym value for identity orientation=    -20.20460009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66348119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27329764     iterations=     8 aa    -0.831427         2.08501        -1.89593    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70644976     iterations=    12 aa     -1.30117         1.83522       -0.266652    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38293769     iterations=     8 aa     -2.08347        -2.40243        0.203911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28705731     iterations=     8 aa    -0.184026        0.116292        0.722590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33122251     iterations=    10 aa     -1.75139        -2.28977       -0.503404E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71687424     iterations=    16 aa    -0.422153       -0.999498        0.290060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32650739     iterations=     9 aa      2.32993        -1.88483        0.314931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70644976     iterations=    15 aa      1.96079         2.08546        -1.39074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63080765     iterations=     8 aa     0.646638       -0.136948         1.34926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38673266     iterations=    23 aa     -2.06629       -0.727014         1.30379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27329764     iterations=    10 aa     -1.08078        -1.49961         1.04669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43206105     iterations=    10 aa     0.561306        -1.23686        0.578360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38673266     iterations=     8 aa    -0.565601         1.93024       -0.777178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25350123     iterations=    11 aa     0.920817E-01     1.51655         1.54926    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27992303     iterations=     7 aa     0.904324        -1.71769        0.982721    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71687424     iterations=    12 aa     0.532443         2.01267        0.371572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33122251     iterations=     9 aa    -0.861958E-01    0.279134         1.62753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70644976     iterations=    21 aa      1.01976        0.328901         1.87703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66348119     iterations=    19 aa     -1.07439       -0.544642         1.73797    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71687424     iterations=    13 aa     -1.55079         1.89080         1.39106    
guidesymopt> BEST orientation guidesym value     -20.71687424     for aa     0.5324429470         2.012668943        0.3715720193     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0799313     RMS=    0.7475141015E-02
guidesymcheck> mean and sd:         0.4928151050        0.4195213183 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.8641563204        1.8641563204       -3.6639346682
      46        2.2172873316        2.2172873316       -3.6710519862
guidesymcheck> suggest replacing atom       46 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13722 E=     -119.8920931294 steps=   54 RMS= 0.78883E-02                               t=      841.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13723 E=     -120.2453735768 steps=  107 RMS= 0.56025E-02                               t=      841.6
guidesymcheck> mean and sd:         0.5040237991        0.4615678202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.8182619115        5.0355492431       -3.4052662565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13724 E=    -120.236956610185     steps=  109 RMS= 0.66531E-02 Markov E=    -121.079931268762     t=      841.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13725 E=    -120.785943927986     steps=  150 RMS= 0.52784E-02 Markov E=    -121.079931268762     t=      841.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13726 E=    -120.557184791022     steps=  110 RMS= 0.54361E-02 Markov E=    -121.079931268762     t=      841.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13727 E=    -121.111207494819     steps=   93 RMS= 0.79477E-02 Markov E=    -121.079931268762     t=      841.9
guidesymopt> initial guidesym value for identity orientation=    -20.26301439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65720956    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65720956     iterations=     8 aa    -0.339142        -1.00679        0.409218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16248542     iterations=    15 aa     0.208115       -0.775810        -2.67052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52602652     iterations=     8 aa     -2.03192         1.57673        -1.22764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52602652     iterations=    12 aa     -1.96905        -1.00381       -0.123221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38410532     iterations=     9 aa    -0.250109        0.684643E-01     1.06231    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65720956     iterations=    15 aa     -1.14683       -0.234116        -1.46848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43032645     iterations=    18 aa    -0.467769        -1.18575       -0.138790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16248542     iterations=     8 aa     -1.49128        -2.27407        0.636030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52602652     iterations=    10 aa     -1.84286         1.93196        -1.32484    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65720956     iterations=    19 aa    -0.466721       -0.946645        0.168320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41293581     iterations=    10 aa      1.96314         2.36816       -0.120783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36905623     iterations=    10 aa    -0.763270E-01    0.252360        0.775753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16248542     iterations=     6 aa    -0.385447E-01    0.872040         2.95028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53816058     iterations=    12 aa    -0.845813        -2.36483       -0.702818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30875427     iterations=     9 aa      1.97018       -0.426344         1.50257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29814479     iterations=    11 aa    -0.483908        0.328969        -2.92986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22598324     iterations=     8 aa     -1.42860        -1.51490        -1.15809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53816058     iterations=    15 aa    -0.430523        0.628566        0.315216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56156333     iterations=    12 aa     -1.90102        -1.04756       -0.589040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56156333     iterations=     9 aa    -0.270709         1.10679         1.45486    
guidesymopt> BEST orientation guidesym value     -20.65720956     for aa    -0.3391423125        -1.006787144        0.4092180589     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1112075     RMS=    0.7947705841E-02
guidesymcheck> mean and sd:         0.5309307688        0.4591328576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.5983667582        2.5983667582       -3.6451417843
guidesymcheck> mean and sd:         0.5161710652        0.4318758383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.5030478494        5.1014146076       -3.6451417843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13728 E=    -119.288883510673     steps=   71 RMS= 0.68391E-02 Markov E=    -121.111207494819     t=      842.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13729 E=    -120.208359904620     steps=   79 RMS= 0.63832E-02 Markov E=    -121.111207494819     t=      842.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13730 E=    -121.345940672751     steps=  109 RMS= 0.63493E-02 Markov E=    -121.111207494819     t=      842.1
guidesymopt> initial guidesym value for identity orientation=    -20.15595135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31853696    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46680769     iterations=    13 aa     -2.32097       -0.480023        0.999963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27249491     iterations=    15 aa     0.512619         3.13860        0.574095    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46680769     iterations=    10 aa    -0.315042        -1.14572        -2.02298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41076859     iterations=    18 aa    -0.259129         2.03077        -1.00642    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46680769     iterations=     7 aa     -1.00570         1.95870       -0.425542    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48692224     iterations=     7 aa     0.779554        -1.03268        -2.64136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30700170     iterations=     7 aa    -0.320919         1.97923         2.37938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41076859     iterations=    14 aa      1.24955         1.12451         2.33983    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59228759     iterations=    31 aa     -1.99264         1.61789         1.48273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41766598     iterations=     7 aa      1.08316         1.51559       -0.388731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41766598     iterations=    10 aa     0.108633E-01    -1.32009        0.597010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24195749     iterations=     8 aa      1.88813       -0.457466E-01    -2.31864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55926285     iterations=    11 aa    -0.980553        0.801760E-01    0.620003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39377169     iterations=    17 aa     -2.39463        0.836642        -1.66467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49604203     iterations=    14 aa    -0.296767        0.947939         2.16574    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59228759     iterations=    11 aa      1.75265         1.20943       -0.555471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40521078     iterations=    10 aa    -0.849651        -2.46341       -0.670803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55926285     iterations=    14 aa      2.07431       -0.663273        0.124481    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59228759     iterations=    10 aa     -2.06224         1.56850         1.50440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41076859     iterations=    14 aa    -0.321138         2.01013       -0.967428    
guidesymopt> BEST orientation guidesym value     -20.59228759     for aa     -1.992639224         1.617888675         1.482726727     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3459407     RMS=    0.6349311071E-02
guidesymcheck> mean and sd:         0.5505438773        0.5420862548 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        3.5932497036        3.5932497036       -3.6223784124
guidesymcheck> mean and sd:         0.5353561667        0.4608971894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.3414790443        5.9347287479       -3.6223784124
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13731 E=    -121.235519967734     steps=   72 RMS= 0.78922E-02 Markov E=    -121.345940672751     t=      842.2
guidesymopt> initial guidesym value for identity orientation=    -20.15987411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52654212    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66044900     iterations=     9 aa    -0.796621         2.11192         1.00153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26636160     iterations=     9 aa    -0.437757         1.60454        0.240641    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66044900     iterations=    25 aa     -2.59539         1.07267         1.63520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47608684     iterations=     9 aa    -0.553207E-01     2.22698       -0.656510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03602334     iterations=    20 aa     -2.47429        0.200053       -0.122334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48180689     iterations=    11 aa    -0.578605        0.929961         2.61921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24933501     iterations=     8 aa     -1.08876        -1.51685         1.02171    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66044900     iterations=     9 aa     0.300667        -1.12012         1.36617    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34240864     iterations=    21 aa    -0.546736        0.831192         1.84345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34341144     iterations=     8 aa      2.17085        0.800237E-01    -1.52756    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66044900     iterations=     8 aa      1.33388         1.60971       -0.234742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48807117     iterations=    14 aa      2.07413       -0.624956        0.138406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27037128     iterations=     8 aa     -1.86918       -0.232972         2.16874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24933501     iterations=    10 aa     0.368325        -2.30791         1.94896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24933501     iterations=     9 aa    -0.633923        -1.89348         1.41665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45984581     iterations=    18 aa     -1.94172        -1.21309         1.37828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45984581     iterations=    10 aa     -2.01596       -0.923459         1.24430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11471449     iterations=     8 aa     0.486265         2.69997        0.324624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41251304     iterations=     9 aa      1.49847       -0.934260        -1.24582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26604869     iterations=    10 aa     -1.38111        -1.13063        -1.52058    
guidesymopt> BEST orientation guidesym value     -20.66044900     for aa     0.3006672448        -1.120121750         1.366169150     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2355200     RMS=    0.7892222043E-02
guidesymcheck> mean and sd:         0.5157394494        0.4668516220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.5877682155        2.5877682155       -3.6695685186
guidesymcheck> mean and sd:         0.5370245366        0.5546636374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        3.7187359908        6.3065042063       -3.6695685186
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13732 E=    -120.743730334407     steps=  107 RMS= 0.69084E-02 Markov E=    -121.235519967734     t=      842.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13733 E=    -120.660752755113     steps=   92 RMS= 0.73206E-02 Markov E=    -121.235519967734     t=      842.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13734 E=    -119.632379818832     steps=   62 RMS= 0.75840E-02 Markov E=    -121.235519967734     t=      842.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13735 E=    -118.052955542271     steps=  142 RMS= 0.71179E-02 Markov E=    -121.235519967734     t=      842.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13736 E=    -121.284037551869     steps=   97 RMS= 0.63953E-02 Markov E=    -121.235519967734     t=      842.5
guidesymopt> initial guidesym value for identity orientation=    -20.28379191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38534059    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57613133     iterations=    10 aa    -0.133687        -1.86353         1.88916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53714954     iterations=     9 aa     -2.31569       -0.507367       -0.513363    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38534059     iterations=    12 aa      2.52167        -1.95919       -0.137770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63085525     iterations=    11 aa    -0.864180         2.01175       -0.483817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57613133     iterations=     8 aa     -1.00119        -1.23189        0.994853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54132432     iterations=    12 aa    -0.984675       -0.298462         1.35180    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78824519     iterations=    12 aa      2.12686        0.739460       -0.633921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38534059     iterations=    18 aa     0.548139E-01   -0.942088E-01     1.24285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63085525     iterations=    12 aa     -2.29686       -0.148195        0.901727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53714954     iterations=     9 aa     -1.76065        -1.50006       -0.252839E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47837111     iterations=    17 aa      1.46284        -1.47208       -0.342172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21360486     iterations=    12 aa      1.71570        0.893163         1.62339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10408128     iterations=     7 aa    -0.386237       -0.659811       -0.908711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49413481     iterations=     9 aa     0.627057        0.669854       -0.339939    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78824519     iterations=     8 aa     0.920813       -0.980499         2.54380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21360486     iterations=     7 aa     -1.12113         1.00767       -0.162460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49413481     iterations=    10 aa    -0.338848        0.983298         1.66128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38534059     iterations=    10 aa    -0.500420E-01   -0.922057E-01   -0.803676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63085525     iterations=     9 aa     -2.24779        -1.06521         1.24879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33812596     iterations=    11 aa     -2.83430       -0.635565        0.117887E-01
guidesymopt> BEST orientation guidesym value     -20.78824519     for aa     0.9208133380       -0.9804986423         2.543804091     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2840376     RMS=    0.6395329107E-02
guidesymcheck> mean and sd:         0.4891903207        0.3636856178 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0358859925        2.0358859925       -3.7441464141
guidesymcheck> mean and sd:         0.5111781456        0.3833375643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8854984651        2.7583139665       -3.5334607012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13737 E=    -121.285322881952     steps=   79 RMS= 0.63491E-02 Markov E=    -121.284037551869     t=      842.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13738 E=    -119.461287202640     steps=   87 RMS= 0.73799E-02 Markov E=    -121.285322881952     t=      842.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13739 E=    -119.108720883180     steps=  102 RMS= 0.70536E-02 Markov E=    -121.285322881952     t=      842.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13740 E=    -121.283932757779     steps=   75 RMS= 0.62591E-02 Markov E=    -121.285322881952     t=      842.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13741 E=    -121.270685383962     steps=   73 RMS= 0.69186E-02 Markov E=    -121.283932757779     t=      842.8
guidesymopt> initial guidesym value for identity orientation=    -20.30279082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39779317    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17709826     iterations=    16 aa    -0.502768         2.41724       -0.112043E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31907377     iterations=    10 aa     0.411732        0.684638         3.07122    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53917748     iterations=     9 aa     -2.04628        -1.90249       -0.931514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50312417     iterations=    11 aa     0.463571        0.776709        0.157735E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53917748     iterations=    12 aa     0.246860        -2.48154       -0.296920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31907377     iterations=     9 aa     0.516115       -0.817274E-01    0.783927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21922489     iterations=     7 aa      1.48352       -0.700359        0.282019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38822554     iterations=     8 aa      1.92480         2.21154        0.449343    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78770905     iterations=    20 aa    -0.147772E-01     2.23592        0.610709    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78770905     iterations=    18 aa    -0.170791       -0.978393        0.667370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23829838     iterations=    10 aa     -2.40690        0.903301E-01     1.87148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68585892     iterations=    30 aa      1.06037       -0.967900E-01     1.18074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32692069     iterations=    13 aa    -0.858047        -1.78978       -0.753942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38822554     iterations=     8 aa     0.461366E-01    0.514163        -2.89798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21922489     iterations=     8 aa      1.07353        -1.24671       -0.359650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50312417     iterations=     8 aa     0.594311E-01    0.936697        0.897571    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78770905     iterations=    18 aa      2.46876       -0.305160        -1.20484    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78770905     iterations=    10 aa      2.23385        0.584363       -0.857753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16542270     iterations=    14 aa     0.763598E-01     1.55323         1.41590    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78770905     iterations=    11 aa      2.44892       -0.153427        -1.15484    
guidesymopt> BEST orientation guidesym value     -20.78770905     for aa    -0.1707911370       -0.9783931870        0.6673699976     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2706854     RMS=    0.6918611875E-02
guidesymcheck> mean and sd:         0.4850773967        0.4034318769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3663554801        2.3663554801       -3.7478449146
guidesymcheck> mean and sd:         0.5175672940        0.4719960223 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.9785391300        2.5521416099       -3.5072217394
      46        2.9823918653        5.3487473453       -3.7478449146
guidesymcheck> suggest replacing atom       46 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13742 E=     -120.0201377505 steps=   86 RMS= 0.53851E-02                               t=      842.9
guidesymcheck> suggest replacing atom       47 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13743 E=     -120.0530786577 steps=   76 RMS= 0.65662E-02                               t=      842.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13744 E=    -118.404993607124     steps=  140 RMS= 0.77486E-02 Markov E=    -121.270685383962     t=      843.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13745 E=    -119.228811539858     steps=  129 RMS= 0.66020E-02 Markov E=    -121.270685383962     t=      843.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13746 E=    -121.093591708758     steps=   95 RMS= 0.71579E-02 Markov E=    -121.270685383962     t=      843.1
guidesymopt> initial guidesym value for identity orientation=    -20.26409477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91634367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81752200     iterations=    14 aa     0.951324E-01    -2.19862        0.663423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88160926     iterations=    17 aa      2.29409       -0.138731       -0.891689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72522817     iterations=     9 aa     -1.90315        -2.03732         1.44437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86044083     iterations=    11 aa    -0.260574         2.31092        -2.43233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72897979     iterations=     7 aa     0.138939       -0.464621        -1.11720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82457718     iterations=    11 aa     0.236476         2.13967        0.709107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52267734     iterations=     7 aa     0.779529        -1.52188         2.23331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72897979     iterations=     8 aa     0.350127       -0.297677        0.127993E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71065292     iterations=    10 aa    -0.277624       -0.283918E-01     1.91058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88160926     iterations=     9 aa    -0.470956         2.35370         1.11311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72638698     iterations=    14 aa     0.924723        0.229245E-01    -1.17803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58297378     iterations=     8 aa      1.18091       -0.649195       -0.627489E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81752200     iterations=    16 aa     0.346181        0.961242        0.333767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81752200     iterations=    10 aa     -1.25816        0.806552         2.68083    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91634367     iterations=     9 aa      2.07384       -0.249796        0.578619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86044083     iterations=    10 aa    -0.887836        -1.36807         1.14959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63888976     iterations=     7 aa      1.08416        -2.24655       -0.369004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56794503     iterations=    10 aa    -0.117812        0.633253       -0.566590    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85995527     iterations=    12 aa     0.658873        -1.19311         2.67041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88160926     iterations=    11 aa      2.10376        0.628223       -0.515542    
guidesymopt> BEST orientation guidesym value     -20.91634367     for aa    -0.6809749287        0.8918468673       -0.5941320141     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0935917     RMS=    0.7157882931E-02
guidesymcheck> mean and sd:         0.5136045103        0.3887498813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7323248161        1.7323248161       -3.6577822347
guidesymcheck> mean and sd:         0.4909780308        0.3374752371 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13747 E=    -117.445842924829     steps=   78 RMS= 0.58610E-02 Markov E=    -121.093591708758     t=      843.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13748 E=    -120.781213788513     steps=   77 RMS= 0.58827E-02 Markov E=    -121.093591708758     t=      843.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13749 E=    -121.275961096060     steps=   66 RMS= 0.62860E-02 Markov E=    -121.093591708758     t=      843.3
guidesymopt> initial guidesym value for identity orientation=    -20.27679108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37620395    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43182803     iterations=     8 aa    -0.586805         1.78572        0.833458    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81438491     iterations=    21 aa      2.22838        0.387594       -0.692801    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82426995     iterations=    38 aa    -0.945875        0.560747        0.113098E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85769785     iterations=     7 aa     0.887601        -2.48073         1.16657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82426995     iterations=    18 aa     0.352878        -2.19688        -1.04727    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02267211     iterations=    16 aa     0.770686        0.876728       -0.576150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55188287     iterations=    13 aa      1.82503        -1.01350         1.23020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81438491     iterations=    21 aa    -0.899520       -0.410522       -0.672530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84994636     iterations=    14 aa      1.25232       -0.151075E-01    0.964496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83274403     iterations=    15 aa    -0.158187       -0.522719        -2.29078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77134490     iterations=     8 aa     -2.13206        -2.19177       -0.367967    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82426995     iterations=    12 aa    -0.139951E-02    -2.30189        -1.21344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38043695     iterations=     7 aa     -1.34228        -1.25753        -2.27985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49395450     iterations=     6 aa     -1.10166       -0.981008        -1.55231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71318358     iterations=    10 aa    -0.539479        0.554084       -0.158848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50049378     iterations=     7 aa     -1.06431       -0.751395       -0.709332E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90273363     iterations=     9 aa     -1.49331        0.477856       -0.866046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82475303     iterations=    18 aa     -2.24937        0.350005        0.667689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84994636     iterations=     9 aa     0.937466       -0.746133       -0.189381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34726836     iterations=    14 aa     -1.60122         1.96535        0.312521    
guidesymopt> BEST orientation guidesym value     -21.02267211     for aa     0.7706859939        0.8767275692       -0.5761498868     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2759611     RMS=    0.6286009839E-02
guidesymcheck> mean and sd:         0.4960058273        0.4604390482 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.9072734762        1.9072734762       -3.7716783202
      62        2.1108521425        2.1108521425       -3.7589785340
guidesymcheck> suggest replacing atom       62 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13750 E=     -119.3189974071 steps=   70 RMS= 0.61725E-02                               t=      843.4
guidesymcheck> suggest replacing atom       34 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13751 E=     -119.6491588931 steps=   94 RMS= 0.64195E-02                               t=      843.4
guidesymcheck> mean and sd:         0.4971387676        0.4758181167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.8826235911        4.9934757335       -3.8065475813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13752 E=    -120.166696079828     steps=  129 RMS= 0.63679E-02 Markov E=    -121.275961096060     t=      843.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13753 E=    -120.078517825505     steps=  110 RMS= 0.62082E-02 Markov E=    -121.275961096060     t=      843.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13754 E=    -119.328606472547     steps=  234 RMS= 0.58751E-02 Markov E=    -121.275961096060     t=      843.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13755 E=    -121.257921727835     steps=   75 RMS= 0.57767E-02 Markov E=    -121.275961096060     t=      843.7
guidesymopt> initial guidesym value for identity orientation=    -20.43678654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45556089    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00040692     iterations=    12 aa    -0.100051        0.235012       -0.349278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85765097     iterations=     7 aa     0.226661       -0.396301       -0.763794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92404108     iterations=    13 aa     -2.40347        0.437150       -0.809594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85765097     iterations=     9 aa    -0.359996        -3.29395        0.638013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93217370     iterations=    10 aa     -1.54042        0.279748       -0.663445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93913171     iterations=    11 aa     -1.00737        0.230805E-01    -1.13716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96841637     iterations=    12 aa    -0.891629        0.689237       -0.191621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53383113     iterations=    12 aa     0.392876        0.418003         1.52769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64522703     iterations=    14 aa      2.44236       -0.564125E-01    0.659591    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11394927     iterations=    15 aa     0.401491         1.07599        0.108743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00667999     iterations=    12 aa    -0.252830        -1.02284         1.01496    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11394927     iterations=    18 aa      1.23543        0.364639        -1.51699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85765097     iterations=    15 aa     0.228486       -0.394914       -0.754007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85355014     iterations=     9 aa     -1.21020         1.65636        -1.45692    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11394927     iterations=    14 aa      1.25438        0.333186        -1.56355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92275233     iterations=     9 aa     -1.65211        -2.00262        -1.63942    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56429524     iterations=     7 aa    -0.352316       -0.222257E-01   -0.830002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93217370     iterations=    10 aa    -0.918808        -1.37046         1.16327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00667999     iterations=    11 aa     -2.02758         1.91673         1.52972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00667999     iterations=    16 aa    -0.300205        -1.00095        0.926171    
guidesymopt> BEST orientation guidesym value     -21.11394927     for aa      1.254384767        0.3331864208        -1.563553331     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2579217     RMS=    0.5776717191E-02
guidesymcheck> mean and sd:         0.4910312528        0.5072081429 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        2.0667529549        2.0667529549       -3.7643194135
      46        2.8891666763        2.8891666763       -3.7557507083
guidesymcheck> suggest replacing atom       46 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13756 E=     -119.7414673358 steps=   86 RMS= 0.62216E-02                               t=      843.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13757 E=     -120.2207936335 steps=   91 RMS= 0.49385E-02                               t=      843.9
guidesymcheck> mean and sd:         0.5004453766        0.5115322848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        3.1020547035        5.1688076584       -2.6684511960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13758 E=    -119.230348614685     steps=  157 RMS= 0.63509E-02 Markov E=    -121.257921727835     t=      844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13759 E=    -120.381875566471     steps=  101 RMS= 0.78198E-02 Markov E=    -121.257921727835     t=      844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13760 E=    -120.221983225406     steps=  120 RMS= 0.75261E-02 Markov E=    -121.257921727835     t=      844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13761 E=    -120.446420837456     steps=   97 RMS= 0.78005E-02 Markov E=    -121.257921727835     t=      844.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13762 E=    -120.879870353067     steps=   99 RMS= 0.51908E-02 Markov E=    -121.257921727835     t=      844.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13763 E=    -118.936198349711     steps=  126 RMS= 0.78853E-02 Markov E=    -121.257921727835     t=      844.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13764 E=    -120.463521867865     steps=   76 RMS= 0.67424E-02 Markov E=    -121.257921727835     t=      844.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13765 E=    -121.277234139442     steps=   67 RMS= 0.63693E-02 Markov E=    -121.257921727835     t=      844.4
guidesymopt> initial guidesym value for identity orientation=    -20.47723521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16114800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91826887     iterations=    17 aa    -0.750897        -1.53754         1.36333    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00284529     iterations=    16 aa     -1.71093        0.683280       -0.696226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00284529     iterations=     9 aa     0.424998         1.62714         1.95397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91826887     iterations=     8 aa      1.46878        0.666382        0.291227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93282942     iterations=    11 aa     -2.35778       -0.619073        0.812792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55206196     iterations=    14 aa     -1.19816        0.322632        -1.11675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55126521     iterations=     9 aa     -1.71594         2.50365        0.857949E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91829678     iterations=    21 aa     -1.31320        -1.38476         2.84043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04810166     iterations=     9 aa     0.785147        0.329941       -0.447418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00701349     iterations=     9 aa     0.247436         1.38488        -2.14266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26846146     iterations=     8 aa    -0.568957       -0.580522         1.36682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98334224     iterations=    16 aa    -0.664461        0.937710       -0.446921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04907531     iterations=    35 aa    -0.783100E-01    -1.14613         1.14803    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16114800     iterations=    11 aa     0.982751        0.363897        -1.15820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00284529     iterations=     8 aa      1.28573       -0.584141       -0.896711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00701349     iterations=    20 aa    -0.530921         1.03877        -1.03285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87227800     iterations=    12 aa     0.376736       -0.262976       -0.136650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60182111     iterations=     7 aa    -0.479186        -1.49134       -0.328509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00284529     iterations=    13 aa     -1.75471       -0.348135        0.124260    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16114800     iterations=    19 aa     0.219139        0.980002        0.664306    
guidesymopt> BEST orientation guidesym value     -21.16114800     for aa     0.2191394394        0.9800017466        0.6643060344     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2772341     RMS=    0.6369317830E-02
guidesymcheck> mean and sd:         0.4649753702        0.3325270229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4845935905        1.4845935905       -3.7543420724
guidesymcheck> mean and sd:         0.4495344177        0.3300480131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6687848796        3.1533784701       -3.7543420724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13766 E=    -121.257336420371     steps=   70 RMS= 0.61902E-02 Markov E=    -121.277234139442     t=      844.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13767 E=    -119.905708748140     steps=  110 RMS= 0.62911E-02 Markov E=    -121.277234139442     t=      844.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13768 E=    -121.257376897047     steps=   62 RMS= 0.63162E-02 Markov E=    -121.277234139442     t=      844.6
guidesymopt> initial guidesym value for identity orientation=    -20.57450639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21184816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02426331     iterations=    19 aa     0.900038       -0.148472        -1.47691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08309820     iterations=    15 aa     -1.16622         1.21811        -2.83553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99195733     iterations=    21 aa    -0.362751         1.15529        -1.33938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79014706     iterations=     8 aa     0.204764         1.48662         1.71884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98101205     iterations=     7 aa      1.17034        0.780417        0.804297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99195733     iterations=    14 aa      2.09449        0.726552E-02    0.639356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74536328     iterations=    21 aa      2.62611       -0.474375        0.595702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62973176     iterations=     8 aa     -1.89852        0.881620         1.36944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98101205     iterations=     7 aa     -1.44620         1.30830        -1.17743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65969596     iterations=    10 aa    -0.146124         1.60506        0.305081    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21184816     iterations=     7 aa     0.441495        0.854283        0.164087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65969596     iterations=    13 aa    -0.712509        -1.39572       -0.579328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47172153     iterations=     9 aa     -1.88759        -1.04832         1.87304    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21184816     iterations=    16 aa     0.771266        0.601703       -0.630313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80525306     iterations=     9 aa     0.155815       -0.513957        -1.57577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80525306     iterations=     9 aa     -1.33537         2.36540       -0.368714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52504802     iterations=     8 aa    -0.139975E-01   -0.606400         1.56273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66428416     iterations=    11 aa     -2.89167         1.07735        0.191047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98101205     iterations=     7 aa    -0.839360        -1.86541         1.42741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08309820     iterations=    18 aa     0.625938         2.01701        0.503926    
guidesymopt> BEST orientation guidesym value     -21.21184816     for aa     0.7712663199        0.6017032348       -0.6303134728     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2573769     RMS=    0.6316185113E-02
guidesymcheck> mean and sd:         0.4695387580        0.3212904202 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4396938681        0.2882929602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.3759149750        2.6992564238       -3.7651002635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13769 E=    -121.257416527899     steps=   60 RMS= 0.60219E-02 Markov E=    -121.257376897047     t=      844.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13770 E=    -121.093937413302     steps=  106 RMS= 0.72650E-02 Markov E=    -121.257416527899     t=      844.7
guidesymopt> initial guidesym value for identity orientation=    -20.61646841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38383363    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38383363     iterations=    12 aa     -1.08240        -1.91088        0.998129E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83527278     iterations=     6 aa      1.35997        0.144269         1.16614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02808893     iterations=    13 aa     -2.31386       -0.130952        0.585582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17892099     iterations=    14 aa     -1.25846        0.868322        -2.58002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96503315     iterations=     8 aa    -0.779973         2.64985       -0.505412    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.38383363     iterations=     8 aa      2.12864        -1.71943         1.39844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09023329     iterations=    13 aa      1.01250         1.03551        -2.94964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01334969     iterations=    14 aa      1.56359        -2.01745        0.536417E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21421756     iterations=    30 aa     -1.95117         1.94368        -1.19783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17892099     iterations=    10 aa      1.01019        -1.09204         2.49512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95654560     iterations=     9 aa      1.26271       -0.676751        -1.00353    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38383363     iterations=    10 aa     -1.18377        0.811784         2.80065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70300666     iterations=     5 aa    -0.715007        0.421231        -1.88752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70812838     iterations=     6 aa     0.417817E-01   -0.541598         1.63465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72106806     iterations=    12 aa     0.155508         1.21372       -0.832657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95654560     iterations=    12 aa     0.478078         1.59520         1.89801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97132920     iterations=    11 aa     -1.54563        -1.08722        0.218276    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01334969     iterations=    11 aa     0.492573        0.624853        -2.54029    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61599313     iterations=     8 aa      1.60733        -1.41417        -1.34812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60566931     iterations=     9 aa      1.51743        -1.43518         2.12903    
guidesymopt> BEST orientation guidesym value     -21.38383363     for aa      1.025718673        0.1926488927        -1.433516193     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0939374     RMS=    0.7265049589E-02
guidesymcheck> mean and sd:         0.4671484301        0.3272418840 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4431995074        0.3214138283 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7267159048        2.1032795833       -3.4203612865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13771 E=    -120.311257224012     steps=  100 RMS= 0.60077E-02 Markov E=    -121.093937413302     t=      844.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13772 E=    -119.778761295853     steps=   90 RMS= 0.68161E-02 Markov E=    -121.093937413302     t=      844.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13773 E=    -120.688618220419     steps=   95 RMS= 0.72227E-02 Markov E=    -121.093937413302     t=      844.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13774 E=    -121.107833731204     steps=  111 RMS= 0.69210E-02 Markov E=    -121.093937413302     t=      845.0
guidesymopt> initial guidesym value for identity orientation=    -20.61387258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90216613    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05844639     iterations=     9 aa      1.36257        -1.47841       -0.218833    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44713248     iterations=     8 aa     -2.37882       -0.109326       -0.994954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93492028     iterations=    17 aa      1.34244       -0.319882       -0.578252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92518060     iterations=     9 aa     0.436786        0.494484         2.54191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86914434     iterations=    11 aa      1.46298         1.55384        -1.25414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05844639     iterations=     7 aa     0.975822         1.35055        -2.60472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03132991     iterations=     9 aa     -2.32290        -1.88186       -0.906440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74551892     iterations=     9 aa    -0.275676       -0.152071        0.532781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12780502     iterations=     7 aa      1.77763        -1.11690        0.381683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99474594     iterations=    13 aa    -0.801626       -0.984397         2.81967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02631691     iterations=    12 aa     -2.31423       -0.141334        0.585781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12780502     iterations=    19 aa    -0.435384        0.985914       -0.506010    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03144320     iterations=    11 aa    -0.368423E-01     2.33638       -0.769386    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44713248     iterations=     9 aa    -0.562384         1.02343         1.99367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03144320     iterations=    13 aa     -2.27523        -1.40557         1.30848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95268848     iterations=     9 aa      1.26277        0.177234       -0.543950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03132991     iterations=     9 aa    -0.717816       -0.166039         2.21460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94322448     iterations=    15 aa    -0.333000        -1.54209       -0.205085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03132991     iterations=    17 aa    -0.734675       -0.388709         2.70333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94322448     iterations=    19 aa     -2.03377        0.464465         2.07149    
guidesymopt> BEST orientation guidesym value     -21.44713248     for aa    -0.5623837085         1.023429483         1.993666188     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1078337     RMS=    0.6921049074E-02
guidesymcheck> mean and sd:         0.4572524145        0.3446851566 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5482124663        1.5482124663       -3.5592080625
guidesymcheck> mean and sd:         0.4328560777        0.3248278832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7188203038        2.1609697802       -3.4227838661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13775 E=    -120.482329337539     steps=   79 RMS= 0.69386E-02 Markov E=    -121.107833731204     t=      845.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13776 E=    -119.825948945979     steps=  207 RMS= 0.66246E-02 Markov E=    -121.107833731204     t=      845.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13777 E=    -120.662140806565     steps=   80 RMS= 0.59687E-02 Markov E=    -121.107833731204     t=      845.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13778 E=    -120.030157151890     steps=  141 RMS= 0.78208E-02 Markov E=    -121.107833731204     t=      845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13779 E=    -120.931165824563     steps=   61 RMS= 0.74791E-02 Markov E=    -121.107833731204     t=      845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13780 E=    -121.108536552305     steps=   65 RMS= 0.62598E-02 Markov E=    -121.107833731204     t=      845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13781 E=    -120.441783909945     steps=   85 RMS= 0.60887E-02 Markov E=    -121.108536552305     t=      845.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13782 E=    -120.577489559880     steps=   82 RMS= 0.74139E-02 Markov E=    -121.108536552305     t=      845.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13783 E=    -119.715784664583     steps=   99 RMS= 0.58091E-02 Markov E=    -121.108536552305     t=      845.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13784 E=    -119.620397081405     steps=  105 RMS= 0.77169E-02 Markov E=    -121.108536552305     t=      845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13785 E=    -120.052738363768     steps=   57 RMS= 0.64414E-02 Markov E=    -121.108536552305     t=      845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13786 E=    -120.852071468378     steps=   83 RMS= 0.78769E-02 Markov E=    -121.108536552305     t=      845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13787 E=    -121.108389086855     steps=  153 RMS= 0.79571E-02 Markov E=    -121.108536552305     t=      845.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13788 E=    -120.473938180560     steps=   78 RMS= 0.67903E-02 Markov E=    -121.108389086855     t=      845.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13789 E=    -121.108884313065     steps=   66 RMS= 0.59293E-02 Markov E=    -121.108389086855     t=      845.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13790 E=    -121.108197625051     steps=   61 RMS= 0.63197E-02 Markov E=    -121.108884313065     t=      845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13791 E=    -120.141919393711     steps=   58 RMS= 0.76836E-02 Markov E=    -121.108197625051     t=      845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13792 E=    -120.408409972259     steps=   94 RMS= 0.69258E-02 Markov E=    -121.108197625051     t=      845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13793 E=    -120.495135078684     steps=  108 RMS= 0.59928E-02 Markov E=    -121.108197625051     t=      846.0
guidesymopt> initial guidesym value for identity orientation=    -20.68131295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03117219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19204125     iterations=    14 aa      2.29986       -0.505273        -1.07255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03117219     iterations=    12 aa      1.90393        0.717438E-01     1.12234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03117219     iterations=    14 aa    -0.893724        -1.95410        -1.68728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68479888     iterations=     8 aa     -1.97238         1.28808       -0.585845    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30525867     iterations=    16 aa     0.819876        0.717881         2.37153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03202673     iterations=    13 aa      1.29218        0.792883        0.618910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02927167     iterations=     8 aa      1.38378        -2.06887       -0.223004E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03202673     iterations=     8 aa     0.475608        -2.00462        -2.24014    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74805456     iterations=     8 aa     0.427147         1.44914        0.686744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03202673     iterations=    16 aa     -1.52636       -0.679322        0.382832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11747001     iterations=    10 aa     0.926664E-01    -1.09032         1.18157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25347708     iterations=    18 aa    -0.906198        0.532127        0.619703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03117219     iterations=    12 aa     -1.16261        0.761310        0.289722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03202673     iterations=    13 aa     0.789237        -1.72747        -1.99889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11747001     iterations=    12 aa      2.17967        0.558366       -0.864443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19204125     iterations=    10 aa    -0.943998         2.29816         1.28269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74374071     iterations=     8 aa      1.18673       -0.787175        0.400345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94415932     iterations=     9 aa     0.985452        0.466374        -1.65802    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35213759     iterations=     7 aa    -0.303060         1.00273         2.23374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68479888     iterations=    10 aa     0.483506       -0.921430        -2.00799    
guidesymopt> BEST orientation guidesym value     -21.35213759     for aa    -0.3030598747         1.002733644         2.233740119     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4951351     RMS=    0.5992801205E-02
guidesymcheck> mean and sd:         0.4421126233        0.3423931170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5491168778        1.5491168778       -3.4861029713
guidesymcheck> mean and sd:         0.4363171745        0.3689997792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.1615242013        3.7106410791       -3.4861029713
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13794 E=    -120.394069973204     steps=  141 RMS= 0.54338E-02 Markov E=    -120.495135078684     t=      846.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13795 E=    -120.464151751715     steps=   74 RMS= 0.77225E-02 Markov E=    -120.495135078684     t=      846.2
guidesymopt> initial guidesym value for identity orientation=    -20.81713707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12426798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93116674     iterations=    16 aa     0.957784E-01   -0.213156        -2.95941    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20364589     iterations=    17 aa     0.835028       -0.910814        -2.78159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78414111     iterations=     7 aa    -0.116170       -0.367143         1.11727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.16545093     iterations=     9 aa    -0.199215         2.15818        0.761946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97596083     iterations=    16 aa    -0.375941         1.51240        0.251181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12426798     iterations=    17 aa     -1.89186        -2.07704        -1.47315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03131902     iterations=     8 aa    -0.398503        -2.52437       -0.603794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16545093     iterations=     7 aa     -1.36452        0.524536        -2.43166    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27384403     iterations=    20 aa     0.488873         2.56612        -1.09066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97596083     iterations=    13 aa    -0.184675        -1.58657       -0.312520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12426798     iterations=    13 aa     0.895651         1.12029        -2.73258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16545093     iterations=    11 aa     0.346761         2.07718        0.460686    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34560435     iterations=    14 aa     -2.37301       -0.394233         1.01216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97596083     iterations=    22 aa     -1.22768         1.13899         1.14723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59908849     iterations=    16 aa     0.640194        0.619953E-01     2.46735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57702481     iterations=     6 aa     -2.07160        0.616800         2.30204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97596083     iterations=    21 aa     0.806744E-02    -1.58992       -0.124130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12426798     iterations=    13 aa     0.370967         1.15097        -2.12844    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24296268     iterations=    22 aa     -2.12984       -0.760672       -0.671962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12426798     iterations=    14 aa     0.203212         1.13254        -1.89430    
guidesymopt> BEST orientation guidesym value     -21.34560435     for aa     -2.373011771       -0.3942326465         1.012156231     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4641518     RMS=    0.7722544815E-02
guidesymcheck> mean and sd:         0.4560131679        0.2943265093 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547962755        0.3040506403 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13796 E=    -120.233018307476     steps=   86 RMS= 0.79969E-02 Markov E=    -120.464151751715     t=      846.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13797 E=    -119.369013327262     steps=  105 RMS= 0.70414E-02 Markov E=    -120.464151751715     t=      846.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13798 E=    -119.819691643038     steps=  106 RMS= 0.62424E-02 Markov E=    -120.464151751715     t=      846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13799 E=    -120.463517100349     steps=   85 RMS= 0.78040E-02 Markov E=    -120.464151751715     t=      846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13800 E=    -119.422857493879     steps=   94 RMS= 0.62166E-02 Markov E=    -120.463517100349     t=      846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13801 E=    -119.299594432280     steps=   58 RMS= 0.35237E-02 Markov E=    -120.463517100349     t=      846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13802 E=    -118.884192005353     steps=   63 RMS= 0.42389E-02 Markov E=    -120.463517100349     t=      846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13803 E=    -119.500205059805     steps=  105 RMS= 0.73748E-02 Markov E=    -120.463517100349     t=      846.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13804 E=    -119.053089753549     steps=   76 RMS= 0.54925E-02 Markov E=    -120.463517100349     t=      846.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13805 E=    -119.644469854868     steps=  113 RMS= 0.69898E-02 Markov E=    -120.463517100349     t=      846.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13806 E=    -118.753299062397     steps=   82 RMS= 0.78398E-02 Markov E=    -120.463517100349     t=      846.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13807 E=    -119.356378003981     steps=  101 RMS= 0.72959E-02 Markov E=    -120.463517100349     t=      846.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13808 E=    -119.742913660791     steps=   66 RMS= 0.55804E-02 Markov E=    -120.463517100349     t=      846.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13809 E=    -120.498530523056     steps=   77 RMS= 0.77591E-02 Markov E=    -120.463517100349     t=      846.9
guidesymopt> initial guidesym value for identity orientation=    -20.70797116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36778099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09706848     iterations=     8 aa     0.504734        -1.14459         1.80442    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99272397     iterations=    13 aa    -0.958858       -0.995218         2.63317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.28671910     iterations=     9 aa     0.365332       -0.885599       -0.750900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84295360     iterations=     9 aa      1.12912        -1.32511         1.11758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79438178     iterations=    31 aa      2.79173        0.384011        0.482134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06224988     iterations=     9 aa     -3.41992       -0.648465        -1.04997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99380451     iterations=     7 aa     -1.06367        -1.02820        0.833157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09706848     iterations=    11 aa    -0.759572       -0.753370       -0.345015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84295360     iterations=    18 aa     -1.11439         1.22494         1.20764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74503819     iterations=     7 aa     -1.40084        -1.42504         2.16915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61996197     iterations=    11 aa     0.356050         1.26621         1.60364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.28671910     iterations=    17 aa    -0.188734E-02    -1.03349        -1.47010    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51871512     iterations=    17 aa     -1.31848        -2.50301        0.441317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.35337867     iterations=    22 aa      1.15458       -0.545721        -2.46419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79438178     iterations=    14 aa     0.825332         3.17361        0.651418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79229266     iterations=    11 aa     -1.65840       -0.937874        0.604750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02634809     iterations=    10 aa     -1.29209         1.49110       -0.212137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09706848     iterations=     9 aa     0.533633        -1.14152         1.84205    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28671910     iterations=    16 aa    -0.365816         2.27118       -0.689943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.28671910     iterations=     9 aa     0.817610         2.36981        -1.14210    
guidesymopt> BEST orientation guidesym value     -21.36778099     for aa     0.6736276922        0.4842499394       -0.1391195300     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4985305     RMS=    0.7759062507E-02
guidesymcheck> mean and sd:         0.4438550213        0.3466728748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4515741879        0.3545686828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6148829198        2.9819770549       -3.5374714715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13810 E=    -119.769107000770     steps=   69 RMS= 0.47106E-02 Markov E=    -120.498530523056     t=      847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13811 E=    -120.151767812711     steps=  160 RMS= 0.68967E-02 Markov E=    -120.498530523056     t=      847.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13812 E=    -119.569979294045     steps=  140 RMS= 0.56082E-02 Markov E=    -120.498530523056     t=      847.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13813 E=    -119.658880918000     steps=   76 RMS= 0.71487E-02 Markov E=    -120.498530523056     t=      847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13814 E=    -121.007342435883     steps=  137 RMS= 0.63803E-02 Markov E=    -120.498530523056     t=      847.3
guidesymopt> initial guidesym value for identity orientation=    -20.42703521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72931608    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94974804     iterations=    16 aa    -0.378937        -1.03719        -2.25474    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94974804     iterations=    15 aa     -2.39872       -0.980275E-01    0.744874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55791960     iterations=    10 aa    -0.930774        -1.51561       -0.759418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68603238     iterations=     9 aa     0.162305        0.146004        0.317769    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94974804     iterations=    13 aa     0.521669       -0.696173       -0.428751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90969328     iterations=    14 aa      2.47731       -0.602603        -1.34071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46143764     iterations=     9 aa     -1.12457         1.42699       -0.112530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74472400     iterations=     9 aa     -1.69474       -0.216809       -0.159801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68603238     iterations=     9 aa     -2.06240        -2.07907        0.686056E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94974804     iterations=    15 aa     0.462675       -0.744451       -0.591506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68603238     iterations=    16 aa     -1.49637        -2.53512        0.143912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68603238     iterations=    10 aa     0.233955       -0.273027E-01    -1.37267    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98558851     iterations=    16 aa      1.61306        -1.95061         1.44813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55605938     iterations=     9 aa      2.85819        0.292615        0.271787    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98558851     iterations=     8 aa      1.18260        -2.10330         1.30255    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06720884     iterations=    20 aa     -2.24605       -0.658249       -0.409118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71864877     iterations=     8 aa      2.20385        0.972228        0.895290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72826001     iterations=    10 aa     0.425781        -2.48136         2.02001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94974804     iterations=     8 aa     -2.27903        -1.27913         1.12563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81657263     iterations=     8 aa      2.71948        0.323820E-01    0.835001    
guidesymopt> BEST orientation guidesym value     -21.06720884     for aa     -2.246050204       -0.6582486912       -0.4091179282     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0073424     RMS=    0.6380266858E-02
guidesymcheck> mean and sd:         0.4743051190        0.3369326137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7627865459        1.7627865459       -3.6087639306
guidesymcheck> mean and sd:         0.4516146661        0.3191489819 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.4431934960        2.2289884743       -3.9854909143
      62        1.5681486328        3.3309351787       -3.6087639306
guidesymcheck> suggest replacing atom       62 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13815 E=     -119.8382273774 steps=   75 RMS= 0.61200E-02                               t=      847.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13816 E=     -121.1705060970 steps=   89 RMS= 0.73510E-02                               t=      847.4
guidesymcheck> new minimum improves the energy from     -121.0073424     to     -121.1705061    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13817 E=    -119.868909885842     steps=  110 RMS= 0.69393E-02 Markov E=    -121.170506096957     t=      847.5
guidesymopt> initial guidesym value for identity orientation=    -20.40882583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94985172    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52870341     iterations=    12 aa      2.16696        0.204078E-01     1.63520    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11799528     iterations=    17 aa     -1.01985        -2.99600         1.32007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79478727     iterations=    18 aa      1.11114        -1.10206        -1.39441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98014060     iterations=    13 aa     0.820819        0.647474       -0.610072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62763034     iterations=    15 aa     -1.64076       -0.465068        -1.83221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42476690     iterations=    21 aa      1.83751       -0.425817        -1.50993    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11799528     iterations=     9 aa     0.790131       -0.316263        0.577210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07952045     iterations=    13 aa     -1.10140        0.259004        -1.83858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62763034     iterations=    10 aa     -1.44381       -0.713367        -1.55942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51304219     iterations=    13 aa    -0.250704       -0.139862       -0.211477    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83308414     iterations=     7 aa      1.64388        -1.75680         1.13229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66325825     iterations=    11 aa     0.226822E-01    -1.34150       -0.170292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71427762     iterations=    10 aa      2.83321        0.296165        0.278973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62763034     iterations=     8 aa     -1.14293         1.49866         1.14640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62763034     iterations=    20 aa     -1.95410        0.903145         1.75250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00246748     iterations=     9 aa      1.00587        -2.51003         1.15431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94206844     iterations=     7 aa     0.314943        -2.50317       -0.288051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07952045     iterations=    18 aa    -0.116866        -1.02658         1.24474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94985172     iterations=    16 aa    -0.812256        0.711075       -0.250289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42476690     iterations=    13 aa     0.660473         1.52936        0.558116    
guidesymopt> BEST orientation guidesym value     -21.11799528     for aa     0.7901314626       -0.3162634952        0.5772103093     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1705061     RMS=    0.6939327646E-02
guidesymcheck> mean and sd:         0.4498683592        0.2939916390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3489278764        1.3489278764       -3.9092887138
guidesymcheck> mean and sd:         0.4443851049        0.2841630094 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13818 E=    -120.489181709832     steps=   91 RMS= 0.73098E-02 Markov E=    -121.170506096957     t=      847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13819 E=    -120.533965631768     steps=   69 RMS= 0.70582E-02 Markov E=    -121.170506096957     t=      847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13820 E=    -120.143287702764     steps=  131 RMS= 0.70371E-02 Markov E=    -121.170506096957     t=      847.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13821 E=    -120.509001978652     steps=   86 RMS= 0.40478E-02 Markov E=    -121.170506096957     t=      847.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13822 E=    -119.469588454404     steps=  110 RMS= 0.71074E-02 Markov E=    -121.170506096957     t=      847.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13823 E=    -119.149861298009     steps=  116 RMS= 0.79677E-02 Markov E=    -121.170506096957     t=      847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13824 E=    -119.879118615865     steps=  111 RMS= 0.61316E-02 Markov E=    -121.170506096957     t=      847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13825 E=    -121.177908104868     steps=   61 RMS= 0.49124E-02 Markov E=    -121.170506096957     t=      848.0
guidesymopt> initial guidesym value for identity orientation=    -20.40091246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97571717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58233447     iterations=    12 aa      1.21470        0.161413        0.750069    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98300042     iterations=    11 aa     -2.47573        0.560582        -1.05230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90962740     iterations=    18 aa     -1.08506        -1.15500        0.848187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97571717     iterations=    12 aa    -0.808271        0.706968        0.254875E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02197597     iterations=    12 aa      1.02315        -2.49817         1.16129    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02197597     iterations=    10 aa     -2.16103       -0.846890       -0.272311    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72010984     iterations=    16 aa    -0.830095E-01     1.07087        -1.93348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67824635     iterations=    16 aa    -0.865062        -1.18938       -0.752597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51418027     iterations=    14 aa     -1.77180       -0.268188         2.20909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90962740     iterations=    14 aa    -0.211568        -1.83856         1.79160    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13818842     iterations=     8 aa     0.663196       -0.522801        0.838799E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77739658     iterations=    10 aa     -1.58598        0.868964       -0.854265    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13818842     iterations=    11 aa     -1.06602         2.07123       -0.391230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97859930     iterations=    11 aa    -0.895760        0.997986         2.31486    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43335814     iterations=    15 aa     0.637147        -1.68706         1.73190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67824635     iterations=     8 aa     -1.59204         1.21591         1.53640    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13818842     iterations=    14 aa    -0.280084        -1.00359        -2.09903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73318163     iterations=     8 aa    -0.187954        0.323859        -1.13408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97859930     iterations=    12 aa      2.51764        -1.29036         1.57290    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13818842     iterations=    16 aa     0.157352       -0.896592        -1.28218    
guidesymopt> BEST orientation guidesym value     -21.13818842     for aa     -1.066024350         2.071231285       -0.3912301925     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1779081     RMS=    0.4912405255E-02
guidesymcheck> mean and sd:         0.4423698104        0.2804321694 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4462437891        0.2890949671 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13826 E=    -119.224972177022     steps=   81 RMS= 0.79851E-02 Markov E=    -121.177908104868     t=      848.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13827 E=    -119.656193982981     steps=   93 RMS= 0.69042E-02 Markov E=    -121.177908104868     t=      848.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13828 E=    -119.466477842162     steps=  103 RMS= 0.59418E-02 Markov E=    -121.177908104868     t=      848.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13829 E=    -120.133454542782     steps=   81 RMS= 0.68741E-02 Markov E=    -121.177908104868     t=      848.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13830 E=    -121.176961025805     steps=   91 RMS= 0.65919E-02 Markov E=    -121.177908104868     t=      848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13831 E=    -120.479244923207     steps=   95 RMS= 0.70552E-02 Markov E=    -121.176961025805     t=      848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13832 E=    -120.765434486979     steps=   62 RMS= 0.62703E-02 Markov E=    -121.176961025805     t=      848.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13833 E=    -119.497157060684     steps=   71 RMS= 0.68216E-02 Markov E=    -121.176961025805     t=      848.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13834 E=    -121.177660543379     steps=  102 RMS= 0.79410E-02 Markov E=    -121.176961025805     t=      848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13835 E=    -120.727079067051     steps=   70 RMS= 0.61701E-02 Markov E=    -121.177660543379     t=      848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13836 E=    -121.322967308073     steps=   65 RMS= 0.75716E-02 Markov E=    -121.177660543379     t=      848.5
guidesymopt> initial guidesym value for identity orientation=    -20.42856641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90168855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93288690     iterations=    17 aa     0.675790         2.11540        0.533331    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02048146     iterations=    11 aa      1.27415       -0.537425        -2.43666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80038668     iterations=    11 aa     -1.66281       -0.468765        -1.74010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65873751     iterations=    11 aa     0.902748       -0.844967       -0.795563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86516382     iterations=    12 aa    -0.891385       -0.220314         2.62097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97966715     iterations=    12 aa      2.22915        0.793542         1.26069    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04880667     iterations=    12 aa     -1.53162         1.71686       -0.129628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48367081     iterations=    10 aa    -0.404665         1.72579         1.22655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66545930     iterations=     9 aa      1.06821        -1.92152        0.879357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90168855     iterations=    13 aa      1.77250        -1.47205        0.643347E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04880667     iterations=    14 aa     0.942482        0.554873         2.30984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93288690     iterations=    18 aa      1.38746        -2.74206        -1.53981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90168855     iterations=     9 aa      2.37880         1.10399         1.08501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47486815     iterations=    16 aa    -0.450373         1.26542       -0.159919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93288690     iterations=    18 aa    -0.776520       -0.588993       -0.258446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86516382     iterations=     8 aa    -0.750500        -2.47361       -0.592519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03071334     iterations=    15 aa    -0.280529E-01    0.973218         1.43746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97966715     iterations=    12 aa      2.09451         1.42229         1.47478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86516382     iterations=     8 aa      2.58730       -0.564194        0.724949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72762888     iterations=     9 aa     -1.42237        -2.30994         1.16805    
guidesymopt> BEST orientation guidesym value     -21.04880667     for aa     -1.531623536         1.716862386       -0.1296276358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3229673     RMS=    0.7571559596E-02
guidesymcheck> mean and sd:         0.4453335482        0.2864036971 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648341705        0.3264750848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4731923555        2.5804307720       -3.4097689621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13837 E=    -120.456013840769     steps=   89 RMS= 0.48432E-02 Markov E=    -121.322967308073     t=      848.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13838 E=    -119.649907076555     steps=   71 RMS= 0.70063E-02 Markov E=    -121.322967308073     t=      848.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13839 E=    -120.808416130904     steps=   75 RMS= 0.72737E-02 Markov E=    -121.322967308073     t=      848.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13840 E=    -119.831585428255     steps=  130 RMS= 0.71536E-02 Markov E=    -121.322967308073     t=      848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13841 E=    -120.480535375055     steps=   80 RMS= 0.63421E-02 Markov E=    -121.322967308073     t=      848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13842 E=    -120.621411412537     steps=   72 RMS= 0.51577E-02 Markov E=    -121.322967308073     t=      848.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13843 E=    -119.706851301038     steps=   93 RMS= 0.71862E-02 Markov E=    -121.322967308073     t=      848.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13844 E=    -120.868968264703     steps=   86 RMS= 0.48682E-02 Markov E=    -121.322967308073     t=      849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13845 E=    -120.854851265443     steps=   82 RMS= 0.77980E-02 Markov E=    -121.322967308073     t=      849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13846 E=    -119.857398740847     steps=  108 RMS= 0.60312E-02 Markov E=    -121.322967308073     t=      849.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13847 E=    -121.324568869882     steps=   64 RMS= 0.43911E-02 Markov E=    -121.322967308073     t=      849.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13848 E=    -121.304823379188     steps=  127 RMS= 0.58718E-02 Markov E=    -121.324568869882     t=      849.2
guidesymopt> initial guidesym value for identity orientation=    -20.41288239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96893181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45621845     iterations=    12 aa     0.500586E-01    -1.85003       -0.444152    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02770387     iterations=     8 aa     -2.29315         1.14071        -1.03144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64689124     iterations=    17 aa     0.236019        0.483515E-01   -0.817391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90917130     iterations=    12 aa    -0.122993E-01    -1.03556         1.38171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83515413     iterations=     7 aa      1.60435       -0.761546        -1.08433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90917130     iterations=    11 aa     -1.07254        0.811015        -2.60767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80830013     iterations=     8 aa      2.11388        0.747912       -0.759585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78297301     iterations=    12 aa     -2.54723       -0.674938E-02     2.22929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61556791     iterations=     9 aa     0.363529       -0.388766       -0.136426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90917130     iterations=    19 aa      2.31337        0.163388       -0.797494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88984367     iterations=     8 aa     0.710033        0.978098        -2.66388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62427444     iterations=    10 aa      1.14633        0.813554        0.856477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66714243     iterations=     8 aa    -0.708241E-01    0.401252        -1.62273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36183104     iterations=    10 aa    -0.146050       -0.545229       -0.114111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92575166     iterations=     6 aa     0.517618        0.637225        -2.12232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96096598     iterations=    12 aa    -0.331971         1.02325         1.92905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97879635     iterations=     9 aa    -0.793203         1.10849         2.25304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65845152     iterations=     8 aa    -0.619909        -1.37229        -1.68892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83515413     iterations=    18 aa     -1.43267        0.742133        -1.21083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96893181     iterations=    11 aa     -1.05714        0.242984        0.625975    
guidesymopt> BEST orientation guidesym value     -21.02770387     for aa     -2.293151255         1.140713538        -1.031444603     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3048234     RMS=    0.5871846213E-02
guidesymcheck> mean and sd:         0.4883470840        0.4245836265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.4816696368        2.4816696368       -3.6923312449
guidesymcheck> mean and sd:         0.4740719312        0.3857418538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0071974569        3.2975155145       -3.4793619725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13849 E=    -121.132110761150     steps=   77 RMS= 0.64641E-02 Markov E=    -121.304823379188     t=      849.3
guidesymopt> initial guidesym value for identity orientation=    -20.34615327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57250175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59479185     iterations=    12 aa     0.666176         1.31616         1.36685    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95588422     iterations=    10 aa     0.110761E-02    -2.20618        0.686988    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95588422     iterations=     8 aa     -2.12898       -0.665978       -0.776770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72349962     iterations=     4 aa     -1.54723         2.13464       -0.107516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77773313     iterations=    10 aa      2.35731       -0.362894       -0.995095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87792375     iterations=     8 aa     0.914227        0.797639         2.54411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91367252     iterations=    12 aa    -0.808164        0.244297        0.945345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41268495     iterations=    12 aa    -0.300163        0.134276        0.889736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78912082     iterations=    12 aa      1.16774        -1.74514       -0.524729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38615595     iterations=     8 aa     0.958017         1.33157        0.278822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84219541     iterations=    18 aa    -0.955957        0.559331        0.466761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91367252     iterations=     8 aa      2.05560        -1.13627        0.288258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70483891     iterations=    17 aa     0.679344        -2.20551        -2.15181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38615595     iterations=    23 aa    -0.704935        -1.35920        0.523669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55917599     iterations=    11 aa    -0.777017        -1.50437       -0.561370    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95588422     iterations=    11 aa      1.08256        0.249634        -1.36153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78912082     iterations=    16 aa     -1.11815        0.915145E-01    0.846217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50856972     iterations=     7 aa    -0.765713        0.902130         1.66983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87792375     iterations=    16 aa     0.130766E-01   -0.995132        -1.63823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87792375     iterations=    12 aa    -0.290612         2.38094       -0.787274    
guidesymopt> BEST orientation guidesym value     -20.95588422     for aa     -2.128981117       -0.6659779164       -0.7767701173     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1321108     RMS=    0.6464082971E-02
guidesymcheck> mean and sd:         0.4644492963        0.3398623442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7675619533        1.7675619533       -3.7204167315
guidesymcheck> mean and sd:         0.4583695483        0.3048809374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13850 E=    -120.438158412116     steps=  109 RMS= 0.65082E-02 Markov E=    -121.132110761150     t=      849.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13851 E=    -119.221768204641     steps=   82 RMS= 0.58476E-02 Markov E=    -121.132110761150     t=      849.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13852 E=    -119.248351114046     steps=   85 RMS= 0.62124E-02 Markov E=    -121.132110761150     t=      849.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13853 E=    -118.606581350609     steps=  119 RMS= 0.63899E-02 Markov E=    -121.132110761150     t=      849.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13854 E=    -120.339940089228     steps=  119 RMS= 0.73433E-02 Markov E=    -121.132110761150     t=      849.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13855 E=    -120.455161521225     steps=   91 RMS= 0.51277E-02 Markov E=    -121.132110761150     t=      849.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13856 E=    -119.908752200896     steps=  130 RMS= 0.66941E-02 Markov E=    -121.132110761150     t=      849.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13857 E=    -120.616844939050     steps=   81 RMS= 0.53814E-02 Markov E=    -121.132110761150     t=      849.8
guidesymopt> initial guidesym value for identity orientation=    -20.35644288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94390095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63420584     iterations=    16 aa    -0.801366        -1.22241       -0.588573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65881423     iterations=    15 aa    -0.932229       -0.490856       -0.942787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65881423     iterations=    16 aa    -0.189294         2.22197        0.749738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90482812     iterations=    12 aa     -2.16137        -1.75674        -1.65462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51273885     iterations=    11 aa     0.752891E-01   -0.131153       -0.255776    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94390095     iterations=    16 aa     0.916824        0.167254        -1.29513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65881423     iterations=     7 aa      1.33812       -0.787021         2.80491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69247455     iterations=    20 aa    -0.427677E-01     1.27243        -1.81459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55378300     iterations=    10 aa     -1.41467         1.51572        -1.51236    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95558022     iterations=     8 aa      2.12215        -1.69785         1.42554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83442181     iterations=    13 aa     -2.13929        0.745816        0.432324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67785570     iterations=    14 aa     -1.60337         2.16446       -0.145130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42492060     iterations=     7 aa      2.28885       -0.413104       -0.643801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22827002     iterations=    10 aa    -0.229447       -0.216240        0.609166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50242968     iterations=    13 aa     -1.59636        0.168844E-01     1.79559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83442181     iterations=     9 aa     -2.33282       -0.967533         1.11907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55335239     iterations=     5 aa      1.39977        -1.24105        -1.44052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51273885     iterations=    15 aa     0.115857       -0.984034E-01    0.434014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83442181     iterations=    14 aa      1.03592        0.315732         1.89467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18134304     iterations=    13 aa      2.41145        -1.08068       -0.499189    
guidesymopt> BEST orientation guidesym value     -20.95558022     for aa      2.122153965        -1.697848654         1.425535557     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6168449     RMS=    0.5381420655E-02
guidesymcheck> mean and sd:         0.4605600494        0.3535113489 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.5399109969        1.5399109969       -3.2286756923
      62        1.6595538797        1.6595538797       -3.4933088315
guidesymcheck> suggest replacing atom       62 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13858 E=     -120.6166920064 steps=   93 RMS= 0.59889E-02                               t=      849.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13859 E=     -120.1692740532 steps=   58 RMS= 0.66768E-02                               t=      849.9
guidesymcheck> mean and sd:         0.4768061329        0.3511013946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8753095451        1.9427405055       -2.6921543863
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13860 E=    -119.692269348284     steps=  154 RMS= 0.71038E-02 Markov E=    -120.616844939050     t=      850.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13861 E=    -120.516465118501     steps=   61 RMS= 0.74827E-02 Markov E=    -120.616844939050     t=      850.1
guidesymopt> initial guidesym value for identity orientation=    -20.49168009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86851054    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87094859     iterations=    11 aa      1.64854       -0.382148       -0.678805    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67082665     iterations=     8 aa    -0.723972         1.72195       -0.265756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59388767     iterations=    10 aa     -2.50665        0.292241         2.17579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64072771     iterations=    10 aa    -0.709952        -2.45811         1.80965    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18459190     iterations=     9 aa     0.785287        0.318552       -0.534726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67623583     iterations=    13 aa      2.16619        -1.35091        0.489809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87094859     iterations=     8 aa     -1.46712       -0.283598       -0.471587E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01728419     iterations=     9 aa     0.351982        -2.12569       -0.714251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76028056     iterations=    15 aa     -1.19627         1.88369       -0.614385E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18459190     iterations=     7 aa     -2.40333       -0.151624E-02   -0.662657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67623583     iterations=    10 aa    -0.782841        0.927586E-01     1.98328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59388767     iterations=    11 aa    -0.253878        -1.41229        0.137299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87094859     iterations=    16 aa     -1.01886        -1.21612         1.04118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87094859     iterations=    13 aa      1.41957        0.884695        0.512408    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18459190     iterations=     8 aa    -0.625084E-01    -2.47422        0.845088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08606585     iterations=     7 aa    -0.775133         1.03745         2.31430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98384668     iterations=    10 aa     0.731843         3.01392         1.26159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64072771     iterations=    13 aa      1.22925        0.429199         1.05517    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53107539     iterations=    10 aa     0.430831       -0.357040        0.100078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59935457     iterations=    15 aa     0.585550         3.31171        0.420039    
guidesymopt> BEST orientation guidesym value     -21.18459190     for aa    -0.6250837711E-01    -2.474220019        0.8450877863     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5164651     RMS=    0.7482684942E-02
guidesymcheck> mean and sd:         0.4513214596        0.4076669150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.6326248129        2.6326248129       -3.5142167387
guidesymcheck> mean and sd:         0.4437004170        0.3463921644 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4887673283        2.0510080391       -3.6479003109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13862 E=    -119.321262681426     steps=   84 RMS= 0.49740E-02 Markov E=    -120.516465118501     t=      850.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13863 E=    -120.285244470586     steps=   77 RMS= 0.78475E-02 Markov E=    -120.516465118501     t=      850.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13864 E=    -120.132318338064     steps=   66 RMS= 0.61697E-02 Markov E=    -120.516465118501     t=      850.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13865 E=    -119.962001665367     steps=  101 RMS= 0.76213E-02 Markov E=    -120.516465118501     t=      850.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13866 E=    -120.652665331528     steps=  101 RMS= 0.77700E-02 Markov E=    -120.516465118501     t=      850.3
guidesymopt> initial guidesym value for identity orientation=    -20.38558498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76244148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02449510     iterations=    13 aa     -1.65834        -1.59667        0.836424E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77814145     iterations=    15 aa    -0.361635        0.780772       -0.599865    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02449510     iterations=    10 aa     0.122957        0.912949         1.40697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78072244     iterations=    17 aa     -1.18416         1.41058        -1.73049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02449510     iterations=     8 aa     0.939829       -0.395550        -2.01490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46127475     iterations=     9 aa    -0.874767E-01   -0.361601         1.89340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78072244     iterations=    15 aa      1.13599         1.23211        0.861671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83805903     iterations=     9 aa    -0.483707         1.03530       -0.560789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40311317     iterations=     9 aa      2.05981        -1.53568       -0.199678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35304045     iterations=    13 aa     0.383497        -1.74175        0.173802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45107522     iterations=    11 aa     -2.89245       -0.401359       -0.153251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95097715     iterations=    10 aa     0.514902E-01    -1.00866        -1.51057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78072244     iterations=     7 aa     -1.37207       -0.711588        0.339833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50382347     iterations=    18 aa     0.586828        0.299009         2.49324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76244148     iterations=    14 aa      2.10606       -0.961696        0.638549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40943792     iterations=    15 aa     0.263268E-01    -1.36052       -0.373335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77814145     iterations=    18 aa    -0.127639        0.889624        -1.14398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73067164     iterations=     8 aa      1.10134       -0.889625         2.53636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75233706     iterations=    11 aa      1.45394         1.57421        0.759477E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40943792     iterations=     9 aa      1.08445       -0.930950         1.03690    
guidesymopt> BEST orientation guidesym value     -21.02449510     for aa     -1.658337717        -1.596673455        0.8364244540E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6526653     RMS=    0.7770030646E-02
guidesymcheck> mean and sd:         0.4592078354        0.4082456482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.2382732921        2.2382732921       -3.8147309820
guidesymcheck> mean and sd:         0.4820223672        0.4087992534 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13867 E=    -120.179871961821     steps=  184 RMS= 0.73686E-02 Markov E=    -120.652665331528     t=      850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13868 E=    -120.080957728511     steps=   58 RMS= 0.76761E-02 Markov E=    -120.652665331528     t=      850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13869 E=    -120.670454286853     steps=   69 RMS= 0.60882E-02 Markov E=    -120.652665331528     t=      850.6
guidesymopt> initial guidesym value for identity orientation=    -20.35465010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73329664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73329664     iterations=    11 aa    -0.197663E-01    0.957145       -0.964180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23469349     iterations=    13 aa     -2.76738         1.01348        0.760876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56779059     iterations=    10 aa      1.38891         1.66068       -0.525699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71633417     iterations=     9 aa     0.117787        -2.27428        -1.06251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50130113     iterations=    11 aa    -0.501476        -3.31150        0.733699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46265724     iterations=    15 aa     -3.03491        0.190066       -0.196701    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97270764     iterations=     9 aa     -2.42907        0.598749       -0.894105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71633417     iterations=    10 aa    -0.816915        -2.35889        -1.41578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71633417     iterations=    12 aa    -0.345168         1.08444        -1.18398    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97270764     iterations=     9 aa     -2.01429         1.93508        -1.23128    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56779059     iterations=    14 aa     -1.14201         1.95108        0.890788    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97270764     iterations=     6 aa     -2.23444       -0.696266       -0.397840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77546801     iterations=    15 aa     -2.50497       -0.499893         1.05093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65784177     iterations=    10 aa     0.945501         1.92793        0.979566E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59417520     iterations=     8 aa     -2.04253        -1.19236        0.858223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46265724     iterations=    12 aa     -2.47427         1.90998       -0.250357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75044338     iterations=    10 aa     -1.00467       -0.166922         1.89673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42881007     iterations=     8 aa      1.91893         1.59079        -1.76835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16198317     iterations=     7 aa      1.17660       -0.995960       -0.582357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65784177     iterations=    13 aa    -0.138658         2.22487        0.686488    
guidesymopt> BEST orientation guidesym value     -20.97270764     for aa     -2.014289043         1.935084403        -1.231276243     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6704543     RMS=    0.6088227604E-02
guidesymcheck> mean and sd:         0.4905704623        0.4315156749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.1572174456        2.1572174456       -3.7971393814
guidesymcheck> mean and sd:         0.5033962219        0.4291012351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.0088105425        4.1660279882       -3.7971393814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13870 E=    -120.685948306355     steps=   86 RMS= 0.68108E-02 Markov E=    -120.670454286853     t=      850.7
guidesymopt> initial guidesym value for identity orientation=    -20.35533882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45152896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93899212     iterations=    13 aa     -1.52382         2.51673        -1.34052    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93899212     iterations=    14 aa     0.675591        0.531599        0.229881E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93899212     iterations=    18 aa     0.611294        0.607572        0.239859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87066915     iterations=    14 aa     0.232752         2.40982       -0.768854    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93899212     iterations=    20 aa      1.08881        -2.45993         1.19848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59277554     iterations=     8 aa     0.637394         1.40702         1.72701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90055802     iterations=    17 aa     0.695400         2.24472        0.750191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87066915     iterations=    13 aa      2.60819         1.46414        -1.34134    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83141927     iterations=     4 aa     0.182777        -2.48239       -0.315051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64667105     iterations=     6 aa      1.10353       -0.738436         2.20278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38690084     iterations=    21 aa     0.947532E-01   -0.448020         2.66872    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93899212     iterations=    13 aa    -0.876522        -2.17470        0.546357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45080510     iterations=    10 aa     0.139634         1.44846        0.625132E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38427381     iterations=    16 aa     -1.70319        -1.46718         1.55158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53499400     iterations=     8 aa      1.61181       -0.887566         1.92314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21653209     iterations=    12 aa     -1.65116        0.926148        -1.85836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90055802     iterations=    23 aa    -0.967553        0.415221        -1.77167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45133106     iterations=     9 aa     -1.02226        0.985955         1.11254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62937270     iterations=    10 aa     0.784794        0.694211       -0.414585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58473219     iterations=     8 aa    -0.587987E-01   -0.588364        -1.80309    
guidesymopt> BEST orientation guidesym value     -20.93899212     for aa    -0.8765223566        -2.174697959        0.5463567350     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6859483     RMS=    0.6810786676E-02
guidesymcheck> mean and sd:         0.4926899881        0.4630953152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.6484249274        2.6484249274       -3.7891675594
guidesymcheck> mean and sd:         0.4880297823        0.4456811709 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.5235911626        5.1720160900       -3.7891675594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13871 E=    -120.131640274753     steps=   99 RMS= 0.61974E-02 Markov E=    -120.685948306355     t=      850.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13872 E=    -121.393783090712     steps=   84 RMS= 0.64860E-02 Markov E=    -120.685948306355     t=      850.8
guidesymopt> initial guidesym value for identity orientation=    -20.17600525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92596063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81864323     iterations=    11 aa     0.948676       -0.128864         1.10787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36687298     iterations=     8 aa     -1.35736        -1.80547       -0.503596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53848379     iterations=     9 aa     0.539119        -1.94736        -1.05790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78159315     iterations=    17 aa      1.75341        -1.51157        0.997565E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66692362     iterations=    13 aa     -1.35657       -0.832609        0.566200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78159315     iterations=     7 aa     0.853207        -2.18510       -0.391205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53848379     iterations=    10 aa     -1.22056        0.378985        0.360199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30064060     iterations=    10 aa    -0.375036        0.617946        -2.33710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66692362     iterations=    16 aa    -0.962914         1.68191        -1.84662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65320299     iterations=    14 aa     0.720075        0.484706        -2.53948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81864323     iterations=    11 aa     0.960997        0.875169         2.66148    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92596063     iterations=    16 aa     -2.09808         1.67973        -1.23508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81864323     iterations=     6 aa      1.36087         2.30843        -1.27633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40952107     iterations=     7 aa    -0.194898        -1.43229        0.899613E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62768770     iterations=    11 aa     -1.04590        0.635782        -2.34430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58013673     iterations=    13 aa     -2.71112       -0.905195        0.509785    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92596063     iterations=     9 aa     -1.54556        -1.65756        0.150752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66692362     iterations=    18 aa     -1.39051         1.00055        -1.25373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81864323     iterations=    15 aa     0.912656E-01     2.41028       -0.900710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40952107     iterations=    19 aa     0.481878         1.62905       -0.145725    
guidesymopt> BEST orientation guidesym value     -20.92596063     for aa     0.9693802954       -0.5336976462        -2.175787132     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3937831     RMS=    0.6485959824E-02
guidesymcheck> mean and sd:         0.4473107045        0.3483358431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.8282501708        1.8282501708       -3.7359927758
guidesymcheck> mean and sd:         0.4465002607        0.3598608360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.2969668958        2.6952966267       -3.7383760859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13873 E=    -119.435485673484     steps=   92 RMS= 0.74855E-02 Markov E=    -121.393783090712     t=      850.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13874 E=    -120.789700709713     steps=   81 RMS= 0.60348E-02 Markov E=    -121.393783090712     t=      850.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13875 E=    -120.453177187602     steps=  100 RMS= 0.66251E-02 Markov E=    -121.393783090712     t=      851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13876 E=    -121.393407963015     steps=   59 RMS= 0.63532E-02 Markov E=    -121.393783090712     t=      851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13877 E=    -119.561942316470     steps=  136 RMS= 0.68814E-02 Markov E=    -121.393407963015     t=      851.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13878 E=    -121.393546471730     steps=   79 RMS= 0.73633E-02 Markov E=    -121.393407963015     t=      851.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13879 E=    -120.938675384625     steps=   77 RMS= 0.63583E-02 Markov E=    -121.393546471730     t=      851.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13880 E=    -121.393393920151     steps=   63 RMS= 0.59100E-02 Markov E=    -121.393546471730     t=      851.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13881 E=    -120.434950980232     steps=   54 RMS= 0.69736E-02 Markov E=    -121.393393920151     t=      851.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13882 E=    -119.877601981079     steps=  105 RMS= 0.75819E-02 Markov E=    -121.393393920151     t=      851.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13883 E=    -121.033847568307     steps=  107 RMS= 0.78972E-02 Markov E=    -121.393393920151     t=      851.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13884 E=    -119.919214517323     steps=   91 RMS= 0.74370E-02 Markov E=    -121.393393920151     t=      851.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13885 E=    -121.392113640561     steps=   90 RMS= 0.68856E-02 Markov E=    -121.393393920151     t=      851.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13886 E=    -120.994864268377     steps=  103 RMS= 0.77942E-02 Markov E=    -121.392113640561     t=      851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13887 E=    -120.234567835164     steps=   88 RMS= 0.71676E-02 Markov E=    -121.392113640561     t=      851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13888 E=    -119.801032600968     steps=  117 RMS= 0.58079E-02 Markov E=    -121.392113640561     t=      851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13889 E=    -121.392546258625     steps=   55 RMS= 0.59912E-02 Markov E=    -121.392113640561     t=      851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13890 E=    -120.787056679420     steps=   84 RMS= 0.61040E-02 Markov E=    -121.392546258625     t=      851.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13891 E=    -120.789775269377     steps=  154 RMS= 0.67837E-02 Markov E=    -121.392546258625     t=      851.8
guidesymopt> initial guidesym value for identity orientation=    -20.51892668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06596738    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33398448     iterations=    27 aa     -2.45684        -1.85924        -1.46468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64761621     iterations=     6 aa    -0.939964E-01    -1.80512       -0.723732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50696629     iterations=    13 aa     0.275465         1.45028        0.988009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85511237     iterations=    11 aa     -1.46692         2.36252       -0.493480E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85511237     iterations=    12 aa     -2.29544        -2.11817        0.569133    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33398448     iterations=    14 aa    -0.659170        0.654633       -0.306470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16524520     iterations=    19 aa     -2.19902        -1.46406         1.27654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06596738     iterations=    12 aa     0.197967         1.03580         1.26478    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33398448     iterations=    12 aa     0.881820E-01    -2.40865       -0.954262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99160511     iterations=    13 aa     -1.22246       -0.971889        -1.15240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61798279     iterations=    10 aa     0.418638         1.59645         2.69521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69660643     iterations=    15 aa    -0.284809E-01   -0.213801        0.643677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99160511     iterations=    10 aa      1.34856         1.17964       -0.984657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16524520     iterations=     9 aa    -0.803292        -1.05419        -2.65488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85511237     iterations=    12 aa    -0.884503         2.65082       -0.166060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16524520     iterations=    29 aa    -0.852546         2.09518       -0.474514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80228225     iterations=     7 aa    -0.154067        0.205094        -1.11156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16524520     iterations=    19 aa      2.27409         1.84805        -1.44172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67181500     iterations=    11 aa     0.979539E-01    0.486389         1.50268    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33398448     iterations=    12 aa      1.06202        -2.00109       -0.507674    
guidesymopt> BEST orientation guidesym value     -21.33398448     for aa     0.8818204152E-01    -2.408651708       -0.9542622582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7897753     RMS=    0.6783726394E-02
guidesymcheck> mean and sd:         0.4334595594        0.3407646527 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.5248155429        1.5248155429       -3.5696368559
      49        1.6287635065        1.6287635065       -3.2804116416
guidesymcheck> suggest replacing atom       49 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13892 E=     -119.9228421442 steps=   82 RMS= 0.54940E-02                               t=      851.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13893 E=     -119.6365389906 steps=   63 RMS= 0.62118E-02                               t=      852.0
guidesymcheck> mean and sd:         0.4250142977        0.2971442340 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13894 E=    -119.164354499016     steps=   98 RMS= 0.74511E-02 Markov E=    -120.789775269377     t=      852.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13895 E=    -121.020960381671     steps=   71 RMS= 0.73347E-02 Markov E=    -120.789775269377     t=      852.1
guidesymopt> initial guidesym value for identity orientation=    -20.48230479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96437174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69660451     iterations=     7 aa     -2.04953        -1.27615         1.78416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94625783     iterations=    14 aa     0.994814        0.456540       -0.957464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82555860     iterations=    15 aa     0.507339         1.59816       -0.229195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82555860     iterations=    13 aa      1.40671         1.12095        -1.09917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60539622     iterations=    19 aa     0.311136        0.283149        0.292820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82555860     iterations=     8 aa      1.67183        0.860932        -1.37234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76123971     iterations=    16 aa     0.482616        0.915948E-02     1.82590    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82555860     iterations=    10 aa     -2.43253        0.133702         2.19095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49818264     iterations=     6 aa     0.793497        -1.05070        0.957823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87656708     iterations=    12 aa      1.06857         1.03888        0.955863    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96437174     iterations=     8 aa    -0.525561        -2.13897        0.619763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60539622     iterations=     7 aa     -2.06939        -1.77223        0.684880E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76123971     iterations=     8 aa     -2.51220         1.14164        0.271056    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96437174     iterations=    12 aa    -0.591706         1.15253         2.23810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76123971     iterations=    11 aa     0.211119       -0.361140       -0.261286    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19924601     iterations=    28 aa     -1.47283         1.66522       -0.151432    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19924601     iterations=    24 aa     0.109640        -1.00395        -1.38897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82555860     iterations=     9 aa    -0.433466E-01     1.67838        0.273798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47230448     iterations=     8 aa     0.523116         1.56893         1.00242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69660451     iterations=     9 aa     -1.05342         1.53710       -0.101325    
guidesymopt> BEST orientation guidesym value     -21.19924601     for aa     0.1096395208        -1.003951108        -1.388965421     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0209604     RMS=    0.7334711926E-02
guidesymcheck> mean and sd:         0.4432954558        0.3367076932 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5480720989        1.5480720989       -3.3575837460
guidesymcheck> mean and sd:         0.4499597634        0.3689106758 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.5685572231        2.3883589293       -3.5059913912
      49        1.8805599092        3.2969196093       -3.1215731049
guidesymcheck> suggest replacing atom       49 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13896 E=     -121.1743211032 steps=   83 RMS= 0.62846E-02                               t=      852.1
guidesymcheck> suggest replacing atom       34 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13897 E=     -121.0221787098 steps=   33 RMS= 0.79745E-02                               t=      852.2
guidesymcheck> new minimum improves the energy from     -121.0209604     to     -121.1743211    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13898 E=    -121.181652406396     steps=   73 RMS= 0.69039E-02 Markov E=    -121.174321103202     t=      852.2
guidesymopt> initial guidesym value for identity orientation=    -20.08078256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82630154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12073457     iterations=     7 aa     -1.09601         2.83518        0.531433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40224319     iterations=     9 aa     0.236513        -2.06946         2.17526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62501042     iterations=    12 aa     0.116547       -0.995666        -1.34235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06585377     iterations=    11 aa    -0.330268        -1.26129       -0.591207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01196100     iterations=     9 aa      1.04117         1.35845        0.307114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33237745     iterations=    17 aa    -0.733559       -0.644538       -0.474842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42815565     iterations=     7 aa    -0.301293E-01    -1.08417         1.52949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62501042     iterations=    16 aa     0.704753       -0.593918        0.499500E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42815565     iterations=     9 aa      1.88304         1.09567       -0.203396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13868495     iterations=    10 aa    -0.154696       -0.105782        -1.71817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18436521     iterations=     8 aa     -2.13842       -0.508009         1.51277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42815565     iterations=    10 aa     -1.07229        0.629686        -2.22829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62501042     iterations=    22 aa    -0.290419        -1.08546        -2.02248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71133544     iterations=    12 aa     -1.13148       -0.269890         1.47252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40224319     iterations=     8 aa      1.43712        0.784792        0.455875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42815565     iterations=     8 aa      2.09128        0.698057       -0.434133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62501042     iterations=    12 aa     0.855878       -0.378113        0.577103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33237745     iterations=    12 aa    -0.848083E-01     2.26432        0.699799    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82630154     iterations=     8 aa      2.03315       -0.591012        0.705559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21139974     iterations=    18 aa     -1.07306        -1.11477       -0.958857    
guidesymopt> BEST orientation guidesym value     -20.82630154     for aa      2.033154088       -0.5910116456        0.7055586384     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1816524     RMS=    0.6903943918E-02
guidesymcheck> mean and sd:         0.4406034749        0.3270087792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4222841020        1.4222841020       -3.7668639977
guidesymcheck> mean and sd:         0.4324281920        0.3066033595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3909581407        1.8675836678       -3.0476651568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13899 E=    -120.403932623025     steps=   90 RMS= 0.48132E-02 Markov E=    -121.181652406396     t=      852.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13900 E=    -120.613367750051     steps=   72 RMS= 0.62056E-02 Markov E=    -121.181652406396     t=      852.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13901 E=    -118.856220076123     steps=   86 RMS= 0.60594E-02 Markov E=    -121.181652406396     t=      852.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13902 E=    -120.935046210274     steps=  116 RMS= 0.75763E-02 Markov E=    -121.181652406396     t=      852.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13903 E=    -121.182523609610     steps=   63 RMS= 0.61984E-02 Markov E=    -121.181652406396     t=      852.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13904 E=    -120.855751983933     steps=   74 RMS= 0.79125E-02 Markov E=    -121.182523609610     t=      852.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13905 E=    -119.413067015174     steps=  136 RMS= 0.52736E-02 Markov E=    -121.182523609610     t=      852.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13906 E=    -120.675785938249     steps=  102 RMS= 0.73635E-02 Markov E=    -121.182523609610     t=      852.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13907 E=    -118.001600581006     steps=   85 RMS= 0.65765E-02 Markov E=    -121.182523609610     t=      852.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13908 E=    -121.180864836094     steps=   94 RMS= 0.78239E-02 Markov E=    -121.182523609610     t=      852.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13909 E=    -120.372678714668     steps=  115 RMS= 0.70743E-02 Markov E=    -121.180864836094     t=      852.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13910 E=    -121.181954144667     steps=   82 RMS= 0.59254E-02 Markov E=    -121.180864836094     t=      852.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13911 E=    -119.596503750165     steps=  131 RMS= 0.76295E-02 Markov E=    -121.181954144667     t=      853.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13912 E=    -120.813973473309     steps=   87 RMS= 0.68506E-02 Markov E=    -121.181954144667     t=      853.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13913 E=    -121.182238136089     steps=   65 RMS= 0.57721E-02 Markov E=    -121.181954144667     t=      853.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13914 E=    -121.180875260266     steps=   61 RMS= 0.79788E-02 Markov E=    -121.182238136089     t=      853.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13915 E=    -120.522275722624     steps=   64 RMS= 0.75534E-02 Markov E=    -121.180875260266     t=      853.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13916 E=    -121.199708774531     steps=  150 RMS= 0.70178E-02 Markov E=    -121.180875260266     t=      853.2
guidesymopt> initial guidesym value for identity orientation=    -20.27682979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88286822    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78306503     iterations=    19 aa     0.918794        -2.19213        0.204929E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09750168     iterations=    10 aa    -0.959851         2.05734       -0.507457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72683359     iterations=     7 aa    -0.698353        -1.46325         1.30908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21076314     iterations=     7 aa      2.88095        -1.08209       -0.784152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30096274     iterations=    10 aa    -0.935300        0.589570        0.492232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50385287     iterations=     8 aa    -0.779372         3.13530       -0.170835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50385287     iterations=    10 aa     -2.95905       -0.672347       -0.145585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46442001     iterations=     7 aa    -0.497229        -1.76817         2.19415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09750168     iterations=    18 aa     -1.48181         1.66386       -0.194145    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30096274     iterations=    15 aa     -1.72040        -1.93667        -1.56612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73017216     iterations=    15 aa      1.32054        -1.25506        -1.42816    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30096274     iterations=     8 aa      2.20987       -0.268950E-01    0.987000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87789178     iterations=    15 aa    -0.361851E-01     1.15267        -1.63806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81347773     iterations=    15 aa    -0.397819       -0.756920        0.438202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88286822     iterations=    12 aa    -0.429655        -2.08112        0.507273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81347773     iterations=    11 aa    -0.733770         2.41466        0.965687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31420128     iterations=     8 aa     -2.33336       -0.777244        -1.60252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81347773     iterations=    17 aa    -0.525296       -0.665790        0.925408E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78306503     iterations=    11 aa     0.484104        0.744151        -1.79827    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78536301     iterations=     7 aa     0.565415       -0.145066        0.766485    
guidesymopt> BEST orientation guidesym value     -21.30096274     for aa    -0.9353000680        0.5895698214        0.4922323384     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1997088     RMS=    0.7017791813E-02
guidesymcheck> mean and sd:         0.3720143545        0.2723914815 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3616914215        0.2532145171 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13917 E=    -120.597925075000     steps=  128 RMS= 0.73104E-02 Markov E=    -121.199708774531     t=      853.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13918 E=    -120.201343821996     steps=   97 RMS= 0.74174E-02 Markov E=    -121.199708774531     t=      853.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13919 E=    -119.530902463269     steps=   90 RMS= 0.71927E-02 Markov E=    -121.199708774531     t=      853.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13920 E=    -119.050527443247     steps=  101 RMS= 0.67702E-02 Markov E=    -121.199708774531     t=      853.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13921 E=    -120.019545135203     steps=   95 RMS= 0.59996E-02 Markov E=    -121.199708774531     t=      853.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13922 E=    -121.201786598888     steps=  111 RMS= 0.59619E-02 Markov E=    -121.199708774531     t=      853.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13923 E=    -120.027387135984     steps=  102 RMS= 0.75044E-02 Markov E=    -121.201786598888     t=      853.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13924 E=    -121.380896767067     steps=   79 RMS= 0.45777E-02 Markov E=    -121.201786598888     t=      853.7
guidesymopt> initial guidesym value for identity orientation=    -20.35754499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15276749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43376254     iterations=     7 aa      1.47508        -1.09078         1.29292    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15276749     iterations=    22 aa      1.54945        -1.64906        0.254318E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86452256     iterations=    10 aa      2.21924        -1.69932        -1.42868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75060126     iterations=    16 aa     0.138898        -2.10255         2.09684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87632711     iterations=    12 aa    -0.377299         1.17701         2.17500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87632711     iterations=    13 aa    -0.580915E-01     1.12529         1.72360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43376254     iterations=    10 aa     -1.01513         1.20350         1.02571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62215905     iterations=     7 aa     0.194041E-01    0.187245         2.67049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37105947     iterations=     8 aa    -0.571051       -0.181799        0.308837    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15276749     iterations=     9 aa    -0.484102        -2.40970       -0.925323    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15276749     iterations=    18 aa     0.218725        -2.34309       -0.658287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75647528     iterations=     7 aa      2.16555        -1.42150        -1.06249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43376254     iterations=    16 aa     -1.09031        -1.40053        -1.07581    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15276749     iterations=     8 aa     0.245931        0.994719        -1.80123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45969110     iterations=     8 aa      1.14575        -1.48925        -1.18906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08100238     iterations=    27 aa     -1.38335         1.75698       -0.247357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43376254     iterations=     8 aa      2.19873       -0.131187         2.00857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08100238     iterations=     9 aa     -2.34888       -0.572973        0.947000    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15276749     iterations=     9 aa     0.419502        0.998008        -2.08093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75164962     iterations=    13 aa      1.14572        -1.79173        -1.83342    
guidesymopt> BEST orientation guidesym value     -21.15276749     for aa      1.549447600        -1.649058181        0.2543175972E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3808968     RMS=    0.4577744932E-02
guidesymcheck> mean and sd:         0.4714530482        0.4142003943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.1994012067        2.1994012067       -3.5770544997
guidesymcheck> mean and sd:         0.4484999005        0.3754911108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.6188443257        3.8182455324       -3.5770544997
      14        1.7270277295        1.8576355659       -2.8468019634
guidesymcheck> suggest replacing atom       14 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13925 E=     -120.5638752946 steps=   65 RMS= 0.77859E-02                               t=      853.8
guidesymcheck> suggest replacing atom       46 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13926 E=     -121.3802557477 steps=   79 RMS= 0.76162E-02                               t=      853.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13927 E=    -121.255684219909     steps=   63 RMS= 0.70384E-02 Markov E=    -121.380896767067     t=      853.8
guidesymopt> initial guidesym value for identity orientation=    -20.31259534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75882317    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75565251     iterations=     8 aa    -0.810559       -0.168085       -0.771121    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77638213     iterations=    10 aa     0.594835        0.156042         1.71139    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09446515     iterations=    16 aa      1.94709        -1.01863        0.164492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35856013     iterations=    12 aa    -0.749905        -1.45204        0.829640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77118133     iterations=     6 aa     0.605379        -1.00885         2.14358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35856013     iterations=     6 aa      1.58286       -0.995241        -1.68656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31723922     iterations=     8 aa      2.02379       -0.823691       -0.266810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47234030     iterations=    22 aa     -2.70826        -1.81817       -0.305628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53890297     iterations=     9 aa      1.29111         1.48793        0.667529    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06369296     iterations=    13 aa    -0.209446         1.14709        -1.18560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43887063     iterations=    13 aa     0.144584         1.52146       -0.411023    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47370136     iterations=    14 aa     -1.92106        -1.73007       -0.859311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75882317     iterations=    10 aa     -2.17136       -0.586563       -0.775799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31723922     iterations=    18 aa    -0.861751       -0.631380         1.43423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75882317     iterations=     7 aa     -2.37953        0.160265        -1.10662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47234030     iterations=    10 aa      2.66968        -1.16226       -0.191546E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97947703     iterations=    14 aa    -0.206994         2.33978       -0.870884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59738445     iterations=     8 aa     -1.26360        0.621484       -0.715719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47370136     iterations=    10 aa      1.66163        -1.80906        0.555981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77638213     iterations=    19 aa    -0.573370        -3.22169        0.817001    
guidesymopt> BEST orientation guidesym value     -21.09446515     for aa      1.947088213        -1.018627572        0.1644923514     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2556842     RMS=    0.7038401293E-02
guidesymcheck> mean and sd:         0.4541094509        0.3603814042 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4435572575        0.3267602182 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13928 E=    -120.969844680248     steps=   85 RMS= 0.66328E-02 Markov E=    -121.255684219909     t=      853.9
guidesymopt> initial guidesym value for identity orientation=    -20.13250174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74543410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74543410     iterations=    10 aa     0.476051        0.803615        0.192065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73988837     iterations=    14 aa     0.921318        0.314945       -0.657791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32039468     iterations=    17 aa     -1.83102         1.09589       -0.350299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46099286     iterations=     9 aa      1.68879         2.52622       -0.489632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66298767     iterations=    18 aa      1.80244         2.04888        -1.30447    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26082763     iterations=     8 aa      1.62263       -0.909435        -1.67288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19975143     iterations=    13 aa      2.60678        -1.25414        0.601681E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45918159     iterations=    11 aa     0.761889         1.49256       -0.689233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58493859     iterations=    19 aa     -1.26118         1.42037        -1.66126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19975143     iterations=    14 aa     0.135119        0.321256        -2.69163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58493859     iterations=    12 aa      1.08217        -1.58461        -1.87097    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74543410     iterations=     8 aa     -2.35285       -0.248952       -0.876125    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74543410     iterations=     9 aa    -0.159017         1.01853         1.45996    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74543410     iterations=    21 aa     -1.15052        -1.88806        0.101325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45918159     iterations=    12 aa     -1.39345         1.16563         1.33462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46099286     iterations=    10 aa     0.242104       -0.218168        0.105942    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46099286     iterations=    11 aa     0.327635       -0.921775E-01     1.01585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66298767     iterations=    13 aa     0.492133       -0.755463       -0.255215    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80670152     iterations=    23 aa     -2.73717        -1.36100        -1.51190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19561518     iterations=     8 aa     -2.19529         1.06706         1.57087    
guidesymopt> BEST orientation guidesym value     -20.80670152     for aa     -2.737172675        -1.361000965        -1.511896068     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9698447     RMS=    0.6632811432E-02
guidesymcheck> mean and sd:         0.5385510202        0.5141076489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.6524104954        2.6524104954       -3.8209508740
guidesymcheck> mean and sd:         0.4972255248        0.4181955730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7706086822        3.5412173644       -3.7426820638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13929 E=    -119.778962423854     steps=  137 RMS= 0.66548E-02 Markov E=    -120.969844680248     t=      854.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13930 E=    -119.283414853912     steps=   89 RMS= 0.79539E-02 Markov E=    -120.969844680248     t=      854.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13931 E=    -121.155854059257     steps=   89 RMS= 0.57854E-02 Markov E=    -120.969844680248     t=      854.1
guidesymopt> initial guidesym value for identity orientation=    -20.37932805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75230956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51585370     iterations=    10 aa     -1.08994         2.59092        -1.10364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59582704     iterations=    17 aa      1.48982       -0.987515         1.17259    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04734794     iterations=    14 aa    -0.480318         1.20165        -1.21869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83067129     iterations=    17 aa     -1.63186        -1.51759        0.770006E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33667397     iterations=    18 aa    -0.560938         1.03321       -0.491950    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33667397     iterations=     7 aa     0.189686         1.30979        -1.60310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95110177     iterations=    15 aa      1.33068        -2.12573         1.20321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62220961     iterations=     7 aa     0.373792         1.90375        -1.47552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89761562     iterations=     7 aa    -0.546870         2.29004        0.997921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82210109     iterations=     8 aa      1.37871         1.87201        0.346096    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33667397     iterations=    18 aa      1.45013         2.51835         1.83756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95110177     iterations=    17 aa    -0.467380        -2.16838        0.450646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62220961     iterations=    18 aa      1.48993       -0.288094        0.889173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18860186     iterations=     9 aa      2.04554       -0.811516        0.253264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62220961     iterations=    10 aa      1.14887       -0.893434        0.128075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18860186     iterations=    11 aa     0.126982         1.14199        -1.96362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15358270     iterations=    12 aa     -2.05182        0.996535        0.215506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51472066     iterations=     8 aa      1.29510         1.55949       -0.601190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74171243     iterations=     8 aa     0.786998         1.95237         1.09516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18860186     iterations=    14 aa      2.24820       -0.157578        0.590365    
guidesymopt> BEST orientation guidesym value     -21.33667397     for aa      1.450133131         2.518354395         1.837564239     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1558541     RMS=    0.5785399946E-02
guidesymcheck> mean and sd:         0.4175145432        0.3749359170 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.7276773963        1.7276773963       -3.8175159826
      33        2.0007943265        2.0007943265       -3.8286306799
guidesymcheck> suggest replacing atom       33 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13932 E=     -119.6003056822 steps=   73 RMS= 0.55873E-02                               t=      854.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13933 E=     -120.2632205513 steps=   60 RMS= 0.49875E-02                               t=      854.3
guidesymcheck> mean and sd:         0.4139045459        0.3428136660 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4953120197        1.7550824891       -2.9191461933
      35        1.5759889143        1.7699844833       -3.0005018378
guidesymcheck> suggest replacing atom       35 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13934 E=     -120.1790236246 steps=   72 RMS= 0.75044E-02                               t=      854.3
guidesymcheck> suggest replacing atom        3 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      13935 E=     -121.1377308138 steps=   92 RMS= 0.77404E-02                               t=      854.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13936 E=    -119.403765471048     steps=   65 RMS= 0.67790E-02 Markov E=    -121.155854059257     t=      854.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13937 E=    -120.692604269225     steps=   68 RMS= 0.61973E-02 Markov E=    -121.155854059257     t=      854.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13938 E=    -120.215108669966     steps=   90 RMS= 0.71864E-02 Markov E=    -121.155854059257     t=      854.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13939 E=    -121.156123825711     steps=   50 RMS= 0.59591E-02 Markov E=    -121.155854059257     t=      854.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13940 E=    -120.080892647098     steps=  132 RMS= 0.73529E-02 Markov E=    -121.156123825711     t=      854.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13941 E=    -120.111837332716     steps=  119 RMS= 0.71980E-02 Markov E=    -121.156123825711     t=      854.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13942 E=    -120.099756078174     steps=   83 RMS= 0.69281E-02 Markov E=    -121.156123825711     t=      854.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13943 E=    -120.544465248643     steps=   56 RMS= 0.54227E-02 Markov E=    -121.156123825711     t=      854.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13944 E=    -120.159352049778     steps=  103 RMS= 0.77291E-02 Markov E=    -121.156123825711     t=      854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13945 E=    -120.970310397985     steps=   57 RMS= 0.54820E-02 Markov E=    -121.156123825711     t=      854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13946 E=    -120.480915192607     steps=  148 RMS= 0.56493E-02 Markov E=    -121.156123825711     t=      854.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13947 E=    -119.688332121638     steps=  109 RMS= 0.74114E-02 Markov E=    -121.156123825711     t=      855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13948 E=    -121.155911053731     steps=   70 RMS= 0.66688E-02 Markov E=    -121.156123825711     t=      855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13949 E=    -121.156415146340     steps=   64 RMS= 0.44424E-02 Markov E=    -121.155911053731     t=      855.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13950 E=    -121.155925740314     steps=   55 RMS= 0.67944E-02 Markov E=    -121.156415146340     t=      855.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13951 E=    -119.342891635507     steps=  109 RMS= 0.75384E-02 Markov E=    -121.155925740314     t=      855.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13952 E=    -120.850755286997     steps=   89 RMS= 0.44309E-02 Markov E=    -121.155925740314     t=      855.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13953 E=    -120.766852150946     steps=   57 RMS= 0.73131E-02 Markov E=    -121.155925740314     t=      855.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13954 E=    -120.605577699293     steps=   93 RMS= 0.65295E-02 Markov E=    -121.155925740314     t=      855.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13955 E=    -120.737660561308     steps=   80 RMS= 0.69530E-02 Markov E=    -121.155925740314     t=      855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13956 E=    -121.156433416171     steps=   65 RMS= 0.41357E-02 Markov E=    -121.155925740314     t=      855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13957 E=    -118.891084854515     steps=  137 RMS= 0.54870E-02 Markov E=    -121.156433416171     t=      855.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13958 E=    -120.492346166766     steps=   99 RMS= 0.79923E-02 Markov E=    -121.156433416171     t=      855.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13959 E=    -121.156035507774     steps=   53 RMS= 0.68799E-02 Markov E=    -121.156433416171     t=      855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13960 E=    -121.156601776612     steps=   70 RMS= 0.39903E-02 Markov E=    -121.156035507774     t=      855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13961 E=    -120.852177774257     steps=   63 RMS= 0.63946E-02 Markov E=    -121.156601776612     t=      855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13962 E=    -119.328424882346     steps=  138 RMS= 0.73716E-02 Markov E=    -121.156601776612     t=      855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13963 E=    -118.497054882019     steps=  122 RMS= 0.48238E-02 Markov E=    -121.156601776612     t=      855.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13964 E=    -120.199825807982     steps=   93 RMS= 0.76337E-02 Markov E=    -121.156601776612     t=      855.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13965 E=    -119.735041617620     steps=  116 RMS= 0.59453E-02 Markov E=    -121.156601776612     t=      855.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13966 E=    -120.891062890701     steps=   81 RMS= 0.59488E-02 Markov E=    -121.156601776612     t=      856.0
guidesymopt> initial guidesym value for identity orientation=    -20.17269838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00070601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28124759     iterations=    18 aa      2.57929        -2.30087         1.12338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68443885     iterations=    11 aa     -1.63307       -0.302609E-03   -0.419294    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47470558     iterations=    10 aa     0.655188         1.31855       -0.820785    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51645364     iterations=    10 aa     -1.40145         2.46121        0.135322E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82369552     iterations=    17 aa     -1.24949         2.75286        -1.38223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39290622     iterations=     8 aa    -0.568902       -0.597819       -0.117807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40707183     iterations=    11 aa     0.941133        -2.68175        -1.70742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51645364     iterations=    10 aa     0.367316       -0.278428E-01     1.99765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47470558     iterations=    15 aa     -1.44981        0.799999         1.64830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51645364     iterations=    12 aa    -0.439637       -0.219689        -3.15008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49369735     iterations=     9 aa     0.938487       -0.420540       -0.259583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84414880     iterations=    23 aa      2.08050         1.23941         1.28677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47470558     iterations=    13 aa     -1.79746       -0.946775        -1.57638    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00070601     iterations=     8 aa    -0.328653         1.10563       -0.811952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68443885     iterations=    12 aa      1.44621        0.484806        0.815224E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45511619     iterations=    17 aa     0.214841         2.19614        0.694398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29624064     iterations=    11 aa      2.25781        -1.33123        0.671324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68443885     iterations=    11 aa    -0.624631         2.17719        -2.16301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41659631     iterations=    20 aa      2.32436        0.418852       -0.355890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68443885     iterations=    11 aa     0.375813        -2.25225        -2.37733    
guidesymopt> BEST orientation guidesym value     -21.00070601     for aa     0.2912689846         1.261062086        -1.709672676     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8910629     RMS=    0.5948814046E-02
guidesymcheck> mean and sd:         0.4623601240        0.3594476068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6339432620        1.6339432620       -3.5289566470
guidesymcheck> mean and sd:         0.4576244772        0.3810833499 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.1777794851        2.5788981709       -3.7336154868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13967 E=    -120.698804057049     steps=  103 RMS= 0.60401E-02 Markov E=    -120.891062890701     t=      856.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13968 E=    -120.326709053725     steps=  113 RMS= 0.60974E-02 Markov E=    -120.891062890701     t=      856.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13969 E=    -120.096476468951     steps=  166 RMS= 0.65554E-02 Markov E=    -120.891062890701     t=      856.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13970 E=    -121.041023134940     steps=   69 RMS= 0.55544E-02 Markov E=    -120.891062890701     t=      856.3
guidesymopt> initial guidesym value for identity orientation=    -20.24534946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11087448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97598453     iterations=    14 aa     0.960713         2.41713        -1.18218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91952099     iterations=     9 aa    -0.795014         1.01564         2.87119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29584889     iterations=    10 aa     -1.62926       -0.644420       -0.940901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46162947     iterations=    10 aa     -1.69036        0.615954       -0.353184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53461938     iterations=    11 aa    -0.958315         1.27925         1.25840    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11087448     iterations=    13 aa     -1.07025        0.411848        0.811868    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11087448     iterations=    13 aa     -1.22580        0.291938E-01     1.41504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58892985     iterations=    14 aa      1.46463         2.63349       -0.839710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85279261     iterations=    11 aa    -0.248446         1.07405         1.56493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65999586     iterations=    11 aa      1.15496        -1.41866        -1.78387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29584889     iterations=    12 aa     0.983689         1.11213       -0.257864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43400506     iterations=    10 aa      2.12272        -1.18848        -1.17912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97598453     iterations=    23 aa    -0.244871        -1.05868        -1.99957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65999586     iterations=    12 aa    -0.767364         2.09621         2.36479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53750756     iterations=    10 aa     0.717191        -1.33966         1.02060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57123274     iterations=    10 aa     -1.34750         2.11412         1.32041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60022232     iterations=     7 aa      1.51910       -0.194218        0.956614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51142061     iterations=     9 aa    -0.114362       -0.841049        0.932856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86118273     iterations=    13 aa      1.78972        -1.05838        0.141498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91952099     iterations=    16 aa    -0.490397         1.03646         2.49155    
guidesymopt> BEST orientation guidesym value     -21.11087448     for aa     -1.070250377        0.4118475574        0.8118681529     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0410231     RMS=    0.5554426607E-02
guidesymcheck> mean and sd:         0.4448964089        0.3678128134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6428825688        1.6428825688       -3.5666791159
guidesymcheck> mean and sd:         0.4621075621        0.4380396889 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.7036613293        3.2638225791       -3.3955425750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13971 E=    -120.617957808527     steps=   69 RMS= 0.63410E-02 Markov E=    -121.041023134940     t=      856.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13972 E=    -120.443320005291     steps=   79 RMS= 0.61640E-02 Markov E=    -121.041023134940     t=      856.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13973 E=    -120.861100477870     steps=   64 RMS= 0.78873E-02 Markov E=    -121.041023134940     t=      856.4
guidesymopt> initial guidesym value for identity orientation=    -20.16537129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10859978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10859978     iterations=    15 aa      1.87054         1.96723         1.68542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44013710     iterations=     9 aa     -1.05912       -0.245596        -1.16981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55275751     iterations=    11 aa     0.806302        -1.85217        -2.14469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10859978     iterations=    11 aa    -0.483272        -2.20643        -1.16258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10859978     iterations=    12 aa      2.12060         1.33177         1.52603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42361431     iterations=    12 aa     0.373032        0.179613         2.80464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94058078     iterations=    10 aa      1.83305        0.305184         2.03431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50764637     iterations=    11 aa     -1.67352         2.16630         1.16762    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10859978     iterations=    11 aa     -1.24137       -0.979268         2.53259    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10859978     iterations=    17 aa     -1.19786        0.116121         1.26827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42361431     iterations=     9 aa     0.225642       -0.187381        0.544369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51091667     iterations=     7 aa      1.06178        0.110046        0.742958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94058078     iterations=    11 aa     -1.66187        -1.03437        -2.19730    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10859978     iterations=    22 aa     -1.20959        0.788834E-01     1.32321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38535720     iterations=    15 aa     0.189824         2.18782         1.57332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29188287     iterations=    10 aa     -1.19389        0.371710        -1.39491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29188287     iterations=     9 aa      1.50281         1.34923        0.308487    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10859978     iterations=     5 aa     -1.30028        -2.09200        -1.48182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70485318     iterations=    15 aa      1.20102       -0.290246        -2.14395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46612050     iterations=     6 aa      1.55819         1.07275         2.00857    
guidesymopt> BEST orientation guidesym value     -21.10859978     for aa    -0.4832718436        -2.206426137        -1.162576943     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8611005     RMS=    0.7887321387E-02
guidesymcheck> mean and sd:         0.4554020861        0.4283531396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.5466005513        2.5466005513       -2.9125682745
guidesymcheck> mean and sd:         0.4308633366        0.3573104694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5506210774        2.2899717439       -3.5342465370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13974 E=    -120.285171473619     steps=  129 RMS= 0.62234E-02 Markov E=    -120.861100477870     t=      856.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13975 E=    -120.042878885865     steps=   86 RMS= 0.58117E-02 Markov E=    -120.861100477870     t=      856.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13976 E=    -121.148992914583     steps=   58 RMS= 0.70420E-02 Markov E=    -120.861100477870     t=      856.6
guidesymopt> initial guidesym value for identity orientation=    -20.26448336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17616825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17616825     iterations=    25 aa    -0.385337E-01     1.22418        -1.32070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53349338     iterations=    10 aa    -0.644888        -1.59853       -0.385136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17616825     iterations=    13 aa      1.14415        -1.67053       -0.225122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49091975     iterations=     6 aa     -1.36015       -0.815788        -1.40680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35204115     iterations=     8 aa      1.48509        0.834589E-01    0.608753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61774579     iterations=    12 aa     0.900705         1.92486        -1.82603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76299890     iterations=    13 aa      1.70791        -2.23775         1.34699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55774884     iterations=    17 aa      1.58656         1.38397       -0.196187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53349338     iterations=    15 aa      1.82774       -0.971945         1.68417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58454455     iterations=    13 aa     0.643669       -0.906054         2.41139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46312624     iterations=    12 aa     0.112377        0.319251        -1.91606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80366354     iterations=    11 aa     0.912076        0.429297       -0.935945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45232950     iterations=    11 aa    -0.888307E-02     2.09961         1.01104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46312624     iterations=    15 aa      2.92573        0.675681        0.401745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53349338     iterations=    20 aa     -1.75484        0.639061         2.09034    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17616825     iterations=    12 aa     -1.21779        0.763640E-01     1.29230    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17616825     iterations=     7 aa      1.72270        -1.07440        0.297910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30554094     iterations=     8 aa      1.52949        -1.26983        -1.89955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35279676     iterations=    20 aa     -1.39619        -2.58601        0.234107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80366354     iterations=     6 aa     0.914351        -2.23325         1.07383    
guidesymopt> BEST orientation guidesym value     -21.17616825     for aa     0.6960137927E-01     1.249536493        -1.471266198     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1489929     RMS=    0.7042018739E-02
guidesymcheck> mean and sd:         0.4429468067        0.3609587922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6450836880        1.6450836880       -3.5743628147
guidesymcheck> mean and sd:         0.4604404232        0.4399980921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.7040153913        3.2106025584       -3.1509449876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13977 E=    -121.150513925370     steps=   63 RMS= 0.74250E-02 Markov E=    -121.148992914583     t=      856.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13978 E=    -120.530339713760     steps=   85 RMS= 0.74398E-02 Markov E=    -121.150513925370     t=      856.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13979 E=    -120.221753770246     steps=  145 RMS= 0.61680E-02 Markov E=    -121.150513925370     t=      856.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13980 E=    -119.502895604437     steps=  116 RMS= 0.79144E-02 Markov E=    -121.150513925370     t=      856.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13981 E=    -121.155861954862     steps=   86 RMS= 0.71249E-02 Markov E=    -121.150513925370     t=      857.0
guidesymopt> initial guidesym value for identity orientation=    -20.26853312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14992253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80242341     iterations=    14 aa    -0.760373        -2.05954        0.305048    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80242341     iterations=    10 aa    -0.959760        -1.96341        0.191191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43415978     iterations=    10 aa    -0.289087        0.457724E-01     1.41238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06227466     iterations=    17 aa     0.990385        0.419527         2.00826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06227466     iterations=    13 aa      1.89533         2.14849        -1.35911    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32038376     iterations=     9 aa     -1.59409       -0.256674       -0.677740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97057126     iterations=     9 aa      1.86705        -1.19134        0.395012E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26345973     iterations=    11 aa    -0.453387         1.78180        -1.76609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21403005     iterations=     7 aa    -0.654256        0.192105        -1.25847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59248391     iterations=    10 aa    -0.686312       -0.496112       -0.462536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57710788     iterations=    10 aa    -0.117978        -1.09486         1.05238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36124176     iterations=    10 aa     0.547213       -0.565397         2.02001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06227466     iterations=    14 aa     0.666061         2.46897        -1.10582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80242341     iterations=     8 aa     -1.16904        0.854042         2.77221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80242341     iterations=    14 aa     -2.30132       -0.343362       -0.871425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18099426     iterations=    16 aa     0.127837        -1.61286         1.00073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43168296     iterations=    13 aa     -1.24327         1.48432        -1.18159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97057126     iterations=    21 aa      2.21870         1.10496         1.08432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80242341     iterations=    11 aa    -0.981257        0.930811         2.56595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60882570     iterations=    15 aa    -0.239294       -0.679049        -2.58851    
guidesymopt> BEST orientation guidesym value     -21.14992253     for aa    -0.1392148678E-01     1.236205137        -1.357735341     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1558620     RMS=    0.7124932825E-02
guidesymcheck> mean and sd:         0.4484670975        0.3749409733 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7631454622        1.7631454622       -3.5268251499
guidesymcheck> mean and sd:         0.4580475023        0.4462228666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.7407994971        3.2010226535       -3.1495446788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13982 E=    -121.267203486739     steps=   71 RMS= 0.78190E-02 Markov E=    -121.155861954862     t=      857.0
guidesymopt> initial guidesym value for identity orientation=    -20.36520041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76898496    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11336040     iterations=    15 aa    -0.300219         2.45831       -0.765642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57066694     iterations=     7 aa     0.698781        -1.10690       -0.202724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34651470     iterations=     5 aa      2.53168        0.175777       -0.196902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64982502     iterations=    11 aa    -0.753198       -0.344455       -0.222520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55885945     iterations=     8 aa     0.128859        0.616919       -0.755395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00109853     iterations=    12 aa    -0.597180         1.09913         2.61580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93400705     iterations=    12 aa    -0.570577        -2.25567        0.463058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70688444     iterations=    10 aa    -0.397855         2.45801        0.809721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71174544     iterations=    10 aa      1.33368        -1.04443         1.71042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40422138     iterations=     7 aa     -1.65954        0.874705E-01    0.435911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60359092     iterations=     9 aa     -1.14239         1.25320       -0.197159    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71174544     iterations=     7 aa      1.35773        -1.02779         1.73444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60359092     iterations=     9 aa     -1.83751       -0.693931         1.51848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46009732     iterations=    25 aa     -1.94747         2.48002       -0.202763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51497941     iterations=     8 aa     0.700777        0.396311        0.667667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51497941     iterations=     7 aa     -1.25483         2.38485        -1.06446    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62153707     iterations=    19 aa      1.44132         1.28887        0.553652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70688444     iterations=    21 aa      2.52553       -0.683995        -1.02198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53556017     iterations=    14 aa      1.09323        -1.42670        0.852621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50878806     iterations=     9 aa      2.67678        -1.08878       -0.141256    
guidesymopt> BEST orientation guidesym value     -21.11336040     for aa    -0.3002189101         2.458305708       -0.7656416464     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2672035     RMS=    0.7819020504E-02
guidesymcheck> mean and sd:         0.4399239935        0.3338637853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4974528814        1.4974528814       -3.1948284963
guidesymcheck> mean and sd:         0.4403617158        0.3455269614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7924391727        3.1774650037       -3.5052866631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13983 E=    -120.839730384972     steps=   65 RMS= 0.62572E-02 Markov E=    -121.267203486739     t=      857.1
guidesymopt> initial guidesym value for identity orientation=    -20.43472184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42972369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.21387837     iterations=    19 aa      1.82036         1.98271         1.69642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84912300     iterations=    13 aa     -2.19399        0.622724         1.95958    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42972369     iterations=    10 aa    -0.333935        -1.00058        -2.30976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55855854     iterations=    12 aa    -0.350127       -0.877820E-01     2.38992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03557814     iterations=    11 aa      2.18401       -0.526593        0.371377    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42972369     iterations=    11 aa     0.740971       -0.354392        0.387013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03364949     iterations=    10 aa      1.94821        -1.85208         1.40443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59747140     iterations=    12 aa     -1.03511        -3.13844        0.267071    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42972369     iterations=    13 aa    -0.210160       -0.985255        -2.10795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83044369     iterations=    17 aa    -0.935108        -3.07040        0.803448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67725405     iterations=     7 aa     -1.68289        -2.08450       -0.750457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03714345     iterations=     8 aa     0.769749        0.447428       -0.598768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55855854     iterations=    11 aa      2.83841         1.10750        0.417410    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.42972369     iterations=    11 aa     0.565559       -0.592515       -0.297229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94801664     iterations=    11 aa     -2.46647         1.69613         1.23962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54651131     iterations=    22 aa     -1.15243        -1.15060        0.911648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94801664     iterations=     8 aa     -1.87200         2.10953         1.16985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21387837     iterations=    18 aa    -0.655778        0.920779       -0.306183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45700828     iterations=    16 aa     -1.60220        0.474834       -0.344672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84912300     iterations=    11 aa    -0.529971         1.68725        0.702412    
guidesymopt> BEST orientation guidesym value     -21.42972369     for aa     0.7409712096       -0.3543924465        0.3870129064     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8397304     RMS=    0.6257236211E-02
guidesymcheck> mean and sd:         0.3879270618        0.2938591757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.2795337404        1.2795337404       -3.7016778641
guidesymcheck> mean and sd:         0.4009045435        0.3267221834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4858176682        2.3739948328       -3.7287440791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13984 E=    -120.638361767774     steps=   69 RMS= 0.55214E-02 Markov E=    -120.839730384972     t=      857.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13985 E=    -119.438724793444     steps=  115 RMS= 0.67312E-02 Markov E=    -120.839730384972     t=      857.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13986 E=    -119.551550553681     steps=   71 RMS= 0.56696E-02 Markov E=    -120.839730384972     t=      857.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13987 E=    -120.712529957001     steps=  136 RMS= 0.77133E-02 Markov E=    -120.839730384972     t=      857.4
guidesymopt> initial guidesym value for identity orientation=    -20.06439391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89019828    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65334606     iterations=    10 aa     0.598074         1.64844        -2.33671    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94595789     iterations=    12 aa     0.712535        0.672652       -0.237250    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57771089     iterations=    19 aa    -0.811600        -1.23679         1.20434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23073649     iterations=    13 aa      1.94330       -0.330554         1.37576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99234652     iterations=    16 aa     -1.44846       -0.374783        -1.05659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24748426     iterations=    10 aa     -2.35585       -0.666046        0.263534    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05188616     iterations=    13 aa      1.45738        -2.82549        -1.19472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57063811     iterations=     9 aa      2.10857        0.120722        -2.15707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39359534     iterations=     8 aa     -1.70372         1.15367        0.714648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24748426     iterations=     9 aa     0.605094        0.470992         1.29857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32888972     iterations=    13 aa      1.05264       -0.922958        -1.34462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67364765     iterations=    12 aa    -0.308504E-01    0.801103        -1.80339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94595789     iterations=    16 aa      1.15820       -0.238574        -1.97076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30312114     iterations=     4 aa    -0.225033        -2.85102        0.831232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39359534     iterations=    10 aa      1.22999         1.85678        -1.22471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59528647     iterations=    11 aa     -1.31349        -1.93692        -1.98272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57771089     iterations=    19 aa     0.463663         2.00553         1.48309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94595789     iterations=     9 aa     0.317500        0.945577        0.662896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57063811     iterations=     9 aa    -0.370912         1.51674        0.424498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57771089     iterations=    11 aa      1.78178       -0.395928       -0.690226    
guidesymopt> BEST orientation guidesym value     -21.05188616     for aa      1.457380398        -2.825494481        -1.194723845     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7125300     RMS=    0.7713320219E-02
guidesymcheck> mean and sd:         0.4420812565        0.3671693149 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412105145        0.3826599718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0513026487        2.2703811126       -3.7913286831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13988 E=    -119.744334560617     steps=   99 RMS= 0.69308E-02 Markov E=    -120.712529957001     t=      857.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13989 E=    -119.715840235211     steps=  101 RMS= 0.76991E-02 Markov E=    -120.712529957001     t=      857.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13990 E=    -119.148527870668     steps=  115 RMS= 0.66753E-02 Markov E=    -120.712529957001     t=      857.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13991 E=    -119.175544914137     steps=  113 RMS= 0.63886E-02 Markov E=    -120.712529957001     t=      857.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13992 E=    -119.388801267124     steps=  148 RMS= 0.52387E-02 Markov E=    -120.712529957001     t=      857.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13993 E=    -120.271066128379     steps=   85 RMS= 0.75936E-02 Markov E=    -120.712529957001     t=      857.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13994 E=    -119.834752071386     steps=   82 RMS= 0.58834E-02 Markov E=    -120.712529957001     t=      857.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13995 E=    -120.651710465517     steps=  102 RMS= 0.74404E-02 Markov E=    -120.712529957001     t=      857.9
guidesymopt> initial guidesym value for identity orientation=    -20.31434584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78067048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34886954     iterations=    13 aa     -2.40177        0.466074       -0.809516E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73971908     iterations=     9 aa     0.148579         1.29331        -2.39638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46344154     iterations=     5 aa      2.72733       -0.875311       -0.467304    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78067048     iterations=    17 aa    -0.804795         1.01136       -0.724593    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85653980     iterations=    13 aa      1.85115         2.03090         1.17268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34886954     iterations=     9 aa     0.437602        0.748908         2.17262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57201700     iterations=     7 aa     -2.30013        -1.72125       -0.623866E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52438844     iterations=     8 aa      2.06670       -0.183381         1.47962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38679829     iterations=     8 aa     0.876505        -1.22213        -1.81680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38679829     iterations=     8 aa      1.03924        0.804364        0.908221    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66871940     iterations=     7 aa    -0.891261        -2.08440        0.574990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39471581     iterations=     7 aa     0.369348         1.33433       -0.292094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57201700     iterations=    17 aa     0.320396       -0.103513        -2.21269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62296477     iterations=     6 aa     -1.22879        0.620198         2.57793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39600886     iterations=     7 aa    -0.353775        -1.37854        0.186559E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66871940     iterations=    13 aa     -2.29082       -0.536627E-01   -0.672220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48251710     iterations=    18 aa      1.35936        -1.83439         1.39753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28570172     iterations=     7 aa    -0.179649         1.63876         1.85038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80825988     iterations=    11 aa     -2.36811       -0.228539        0.976911    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85653980     iterations=    11 aa     -1.47900        -2.46782        -1.25122    
guidesymopt> BEST orientation guidesym value     -20.85653980     for aa      1.851151541         2.030899383         1.172684961     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6517105     RMS=    0.7440396401E-02
guidesymcheck> mean and sd:         0.4910133721        0.4004722198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.1533839247        2.1533839247       -3.5828738560
guidesymcheck> mean and sd:         0.4592135781        0.3384888715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5398183372        3.0421428969       -3.7050628694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13996 E=    -120.738409051792     steps=   76 RMS= 0.79935E-02 Markov E=    -120.651710465517     t=      857.9
guidesymopt> initial guidesym value for identity orientation=    -20.35461156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03716719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78996322     iterations=    10 aa     -2.31076       -0.210287       -0.901236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46709081     iterations=    11 aa     0.944625        -1.03726        -1.46105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46709081     iterations=     8 aa      1.15906        0.569128        0.743104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47304273     iterations=     9 aa      2.12916        0.153190        -2.20188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36385321     iterations=     8 aa      1.39885       -0.175797        -1.12968    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03716719     iterations=    13 aa     -2.59747         1.50386         1.28912    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03716719     iterations=    15 aa      1.83781         1.43578       -0.226841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53025884     iterations=     7 aa     0.356835       -0.120977        -2.79017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37139423     iterations=     8 aa     0.719852        0.145259         2.78877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94893613     iterations=    13 aa    -0.587818        -1.52687        -2.87299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87109444     iterations=    16 aa     -1.92033         1.13737        0.275583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87042059     iterations=    11 aa     0.346523        -2.14534       -0.716618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87042059     iterations=    12 aa     -1.51686        -2.07835        -1.47225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70587091     iterations=     7 aa    -0.472743         1.09732        -1.19662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33095360     iterations=     5 aa    -0.419569       -0.970141        -1.19896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87042059     iterations=     7 aa     -1.17725       -0.935403         2.57589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78996322     iterations=    12 aa      2.02478        -1.81300         1.44124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87042059     iterations=    14 aa      2.03300       -0.677839        0.581388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47560894     iterations=     8 aa      1.32829        -1.04779         1.81292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55105594     iterations=    11 aa     0.669512       -0.946617       -0.802690E-01
guidesymopt> BEST orientation guidesym value     -21.03716719     for aa     -2.597473560         1.503861857         1.289122786     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7384091     RMS=    0.7993479204E-02
guidesymcheck> mean and sd:         0.4593343949        0.3644918171 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5807390086        1.5807390086       -3.5757673506
guidesymcheck> mean and sd:         0.4530201320        0.3435521478 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13997 E=    -120.517462891382     steps=   76 RMS= 0.77456E-02 Markov E=    -120.738409051792     t=      858.0
guidesymopt> initial guidesym value for identity orientation=    -20.43250448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14327797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14327797     iterations=     9 aa    -0.820400        0.605314        0.763134E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27675888     iterations=     7 aa    -0.512312       -0.845902        0.310423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14327797     iterations=    12 aa    -0.942647E-01    -2.32666        -1.04614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41955482     iterations=     8 aa      1.29950         2.03818        0.733013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42649706     iterations=    15 aa     -1.11983         1.85568        0.300586    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27675888     iterations=     8 aa      2.34450       -0.101467       -0.986136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88329501     iterations=    22 aa     0.361671       -0.809933       -0.685022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88329501     iterations=    19 aa    -0.455531E-01     2.40441       -0.774040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41212911     iterations=    21 aa    -0.471698         1.99677         1.96718    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27675888     iterations=    15 aa      1.77604         1.24788       -0.281926    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27675888     iterations=    16 aa      1.33895         1.69173        0.511145E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88329501     iterations=    17 aa    -0.473314         2.30052       -0.599814    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27675888     iterations=    12 aa     0.200955        -1.09976         1.62564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88329501     iterations=    11 aa     0.251373         2.43804       -0.882350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61467487     iterations=     4 aa     0.633327E-02    0.110145        0.511960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41955482     iterations=    10 aa      1.26957         2.06326        0.747412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32706681     iterations=     5 aa      1.71865         1.99570       -0.930154E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27675888     iterations=    11 aa     -1.16419        0.323237        -2.03548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01183906     iterations=    12 aa      1.22120       -0.296906        -2.22663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42114973     iterations=    14 aa     -1.18346         1.58092        -1.50435    
guidesymopt> BEST orientation guidesym value     -21.27675888     for aa     0.2009545359        -1.099759804         1.625642881     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5174629     RMS=    0.7745627826E-02
guidesymcheck> mean and sd:         0.3658864263        0.2410378656 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4110511231        0.3076276796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4527901392        1.8265034075       -3.7496396116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13998 E=    -120.011213326283     steps=  103 RMS= 0.67268E-02 Markov E=    -120.517462891382     t=      858.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      13999 E=    -119.921133099003     steps=   74 RMS= 0.53049E-02 Markov E=    -120.517462891382     t=      858.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14000 E=    -118.599018286216     steps=   85 RMS= 0.57537E-02 Markov E=    -120.517462891382     t=      858.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14001 E=    -119.644167045357     steps=  133 RMS= 0.54504E-02 Markov E=    -120.517462891382     t=      858.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14002 E=    -120.839385867266     steps=   98 RMS= 0.70396E-02 Markov E=    -120.517462891382     t=      858.3
guidesymopt> initial guidesym value for identity orientation=    -20.35721948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80688409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16923541     iterations=     5 aa    -0.668984        -1.60227       -0.521553E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88741029     iterations=     8 aa     0.614721       -0.612316       -0.981088E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02405512     iterations=     9 aa    -0.455162         1.08171         1.89372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28987223     iterations=    11 aa      1.36774        0.822551       -0.105164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88427204     iterations=    13 aa    -0.411879E-01     1.08085        -1.37515    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02405512     iterations=    11 aa     0.707144        0.690312       -0.273870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15228746     iterations=    11 aa    -0.809813         1.56255        -2.34517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23331085     iterations=     7 aa     0.520185         1.59618        0.188794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88741029     iterations=    20 aa     0.811561       -0.345911        0.614054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50589939     iterations=    15 aa     0.385052        -1.90012       -0.266893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56685476     iterations=    11 aa      1.93761        -2.36995       -0.225884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52263431     iterations=    15 aa      1.32680       -0.503909         2.43110    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28469596     iterations=     7 aa     0.657587        -1.09520         2.39688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54846634     iterations=    10 aa      3.23366        0.181852        0.201893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88741029     iterations=    16 aa     0.763784       -0.425140        0.417776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02405512     iterations=    13 aa     -1.20225        -1.79152        0.661286E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88741029     iterations=    15 aa     0.980033        0.218207         1.76398    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28469596     iterations=    12 aa     0.405455         2.23478        0.674040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88427204     iterations=    22 aa      1.55198         2.53489         1.56028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15228746     iterations=    13 aa    -0.479922E-01     2.25275         1.58815    
guidesymopt> BEST orientation guidesym value     -21.28469596     for aa     0.4054546893         2.234775168        0.6740403943     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8393859     RMS=    0.7039646666E-02
guidesymcheck> mean and sd:         0.3627308036        0.2498209027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.3339291892        1.3339291892       -3.7473167330
guidesymcheck> mean and sd:         0.3392910400        0.1967095260 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14003 E=    -120.608651990255     steps=   90 RMS= 0.79871E-02 Markov E=    -120.839385867266     t=      858.4
guidesymopt> initial guidesym value for identity orientation=    -20.37146924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86092045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37560587     iterations=    11 aa     -1.43429        -1.85162        -1.35233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65428014     iterations=    15 aa     0.647667       -0.482390        0.190078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82134123     iterations=    20 aa    -0.157902        -2.22504        0.724338    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01972921     iterations=    11 aa     -1.91708       -0.546822       -0.603812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24168874     iterations=    15 aa    -0.398846       -0.913040        0.723947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44599778     iterations=     6 aa    -0.588481E-01    0.652923E-01    0.837668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86092045     iterations=    13 aa     -1.26902        -2.18348        -1.41282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20355160     iterations=    17 aa     0.601484         1.29423       -0.272948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60014903     iterations=     8 aa     -1.34214         1.34428        0.934963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60014903     iterations=     6 aa      2.11186        0.782612        -1.74486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65830194     iterations=    11 aa    -0.231252        -1.00935        -1.92100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01972921     iterations=    12 aa    -0.805528         1.38150         2.29278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01972921     iterations=    11 aa    -0.885826         1.37131         2.36092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28310186     iterations=    10 aa     0.433593E-01    -1.12267       -0.807578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65428014     iterations=    18 aa     0.856438       -0.881513E-01     1.20257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24572332     iterations=     9 aa    -0.452001        0.760379        -1.31492    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24168874     iterations=     8 aa      1.15615         1.85177        0.283091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44599778     iterations=    14 aa      2.83907        -1.20447        0.993797E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24168874     iterations=    11 aa      1.61631         1.44706       -0.396442E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60014903     iterations=    12 aa     -2.39817       -0.147849         1.91143    
guidesymopt> BEST orientation guidesym value     -21.24168874     for aa      1.156148814         1.851772708        0.2830910517     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6086520     RMS=    0.7987119649E-02
guidesymcheck> mean and sd:         0.3971150103        0.3305782665 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.3999532893        1.3999532893       -3.9052406160
      12        1.7535676259        1.7535676259       -3.7438561098
guidesymcheck> suggest replacing atom       12 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14004 E=     -119.3003768570 steps=   97 RMS= 0.68639E-02                               t=      858.5
guidesymcheck> suggest replacing atom       42 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14005 E=     -120.1822213509 steps=   60 RMS= 0.64857E-02                               t=      858.6
guidesymcheck> mean and sd:         0.3712050428        0.2699861759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.2298883370        2.6298416263       -2.8659007498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14006 E=    -120.620808973622     steps=  166 RMS= 0.64387E-02 Markov E=    -120.608651990255     t=      858.6
guidesymopt> initial guidesym value for identity orientation=    -20.27706449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71297503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10439322     iterations=    16 aa     0.396460        -1.84475         2.41911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42407801     iterations=    26 aa     0.144836         3.28244       -0.279829    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79806804     iterations=    12 aa     -2.34804        0.738027E-01    -1.01701    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17481590     iterations=    22 aa      1.91978         1.08338       -0.287728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13623739     iterations=    10 aa     -2.55167        0.765600         1.43963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42407801     iterations=    11 aa    -0.160562        0.282365         2.75903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56706263     iterations=    11 aa      1.07214        0.780079E-01     1.63741    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17481590     iterations=     8 aa     -1.67561         2.13144         1.39020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42407801     iterations=    19 aa     0.255358       -0.238639E-01    -1.57872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79806804     iterations=    11 aa    -0.119122        -2.23465        0.708617    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71297503     iterations=    14 aa      1.02953        -1.98996       -0.308015    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17481590     iterations=    12 aa     -1.02319        0.956701        -2.71393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47086891     iterations=    11 aa      1.13461         1.37713         1.48736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47322761     iterations=    15 aa     -2.33001       -0.221563       -0.274032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47086891     iterations=    12 aa     0.847235         1.71821         1.80222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41457893     iterations=     9 aa    -0.310460         1.20297       -0.211292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14099549     iterations=     7 aa     0.674317        -2.29681        0.195394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12450166     iterations=     9 aa     -1.95946         2.12698        0.326962    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17481590     iterations=    15 aa    -0.500016         2.37516         1.05865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47086891     iterations=    11 aa      1.49217        0.619874        0.761893    
guidesymopt> BEST orientation guidesym value     -21.17481590     for aa     -1.675607057         2.131435280         1.390203503     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6208090     RMS=    0.6438725134E-02
guidesymcheck> mean and sd:         0.3671503757        0.2868768023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4050130126        1.4050130126       -3.5119690372
guidesymcheck> mean and sd:         0.3774435787        0.3775906258 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      30        1.5879517284        1.6140522493       -3.6488474832
      12        1.8927073976        2.7704584222       -3.7704340414
      22        2.0373354068        3.0862471513       -3.5500644141
guidesymcheck> suggest replacing atom       22 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14007 E=     -120.5878344314 steps=   51 RMS= 0.61363E-02                               t=      858.7
guidesymcheck> suggest replacing atom       30 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14008 E=     -119.7928091814 steps=   66 RMS= 0.69505E-02                               t=      858.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14009 E=    -119.023106113442     steps=   88 RMS= 0.59397E-02 Markov E=    -120.620808973622     t=      858.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14010 E=    -120.633780630690     steps=   65 RMS= 0.60954E-02 Markov E=    -120.620808973622     t=      858.8
guidesymopt> initial guidesym value for identity orientation=    -20.26660815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72637066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35802963     iterations=    11 aa     0.632941        -1.35031         1.69427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35802963     iterations=    10 aa    -0.813492       -0.991458       -0.201837    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28686925     iterations=    10 aa     -1.29934        -1.32405        0.445193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43253322     iterations=    11 aa    -0.118686        -2.13548        -2.21254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22433973     iterations=     8 aa      1.52722       -0.780822         1.55433    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23096878     iterations=    20 aa    -0.260961E-01    -1.04526         1.42934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72637066     iterations=    16 aa      1.55199         2.63480         1.45882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23243927     iterations=    11 aa    -0.687655         1.73544        0.800194E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59771388     iterations=     8 aa     -2.29971        0.220241        0.775980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59771388     iterations=    13 aa    -0.199163        -1.07541        -1.72740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42846249     iterations=    10 aa     -2.08461        0.553412        -1.28744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23243927     iterations=     9 aa      1.27805       -0.593934         1.38555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11206120     iterations=     8 aa     -1.22225       -0.261302        -2.14844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59771388     iterations=     8 aa     0.467411       -0.835613       -0.464435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06416975     iterations=    10 aa      1.12699        -2.75923       -0.981284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23767024     iterations=    18 aa    -0.586477         1.14160       -0.295292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28686925     iterations=    19 aa    -0.877475        -1.70964        0.856934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35802963     iterations=    24 aa     0.253922         1.88872        0.599204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72637066     iterations=    10 aa     0.243090         1.05010        -1.81032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10764828     iterations=    14 aa     0.108593        0.753107       -0.448568    
guidesymopt> BEST orientation guidesym value     -21.23096878     for aa    -0.2609606161E-01    -1.045258675         1.429337520     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6337806     RMS=    0.6095402737E-02
guidesymcheck> mean and sd:         0.3584073449        0.3560239260 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.5249357600        1.5249357600       -3.4701448680
      30        1.7490245743        1.7490245743       -3.6882976685
      12        1.9178472543        1.9178472543       -3.7932294388
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14011 E=     -120.1823452029 steps=   99 RMS= 0.78005E-02                               t=      858.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14012 E=     -120.5784110854 steps=   55 RMS= 0.74742E-02                               t=      859.0
guidesymcheck> mean and sd:         0.3548054276        0.2875628017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.3817180993        1.4125597368       -3.5867171393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14013 E=    -120.775742797727     steps=   85 RMS= 0.79737E-02 Markov E=    -120.633780630690     t=      859.0
guidesymopt> initial guidesym value for identity orientation=    -20.27908762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33781358    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58116864     iterations=    10 aa     -1.50652        -1.54769       -0.132933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33781358     iterations=    17 aa     -2.91042       -0.818776        0.681330E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12491336     iterations=    20 aa      1.22178       -0.153234         1.78781    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21439704     iterations=    11 aa      1.98227        0.971855       -0.351774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99592453     iterations=    10 aa     -1.21792        0.533755        0.779832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93743996     iterations=     7 aa      1.56115        -1.10719       -0.388699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33781358     iterations=    16 aa      2.55418         1.97803       -0.138766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92582555     iterations=     7 aa      1.37512         1.43260        0.802969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07081079     iterations=    15 aa     0.223166         1.27841       -0.923588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37225297     iterations=     7 aa    -0.283933        -2.40434       -0.893273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88325718     iterations=    13 aa     -1.80357        0.444180         2.34174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33781358     iterations=    27 aa     0.455791        -3.13210        0.193762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84618979     iterations=    25 aa     -1.45042         1.35984        -1.81270    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43461278     iterations=    12 aa     0.453063        0.780131         1.09811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37225297     iterations=    15 aa     -1.59254        -2.18022        -1.27493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00990128     iterations=     8 aa    -0.376914         1.82350       -0.208392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79916151     iterations=    10 aa    -0.898373        -2.67090         1.53601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93743996     iterations=    10 aa     0.418160         1.70286        -2.42932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20702567     iterations=    10 aa     -2.48707         1.01493         2.01853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41068063     iterations=    10 aa    -0.559479         2.22354       -0.577728    
guidesymopt> BEST orientation guidesym value     -21.21439704     for aa      1.982268536        0.9718548676       -0.3517738427     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7757428     RMS=    0.7973714479E-02
guidesymcheck> mean and sd:         0.3741449714        0.3571668168 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5857575124        1.5857575124       -3.5983455826
guidesymcheck> mean and sd:         0.3515898871        0.3374350637 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.5589038095        2.4958375991       -3.6457390153
      30        1.6422599585        1.6865230216       -3.5295836963
guidesymcheck> suggest replacing atom       30 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14014 E=     -120.2054009247 steps=   87 RMS= 0.70679E-02                               t=      859.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14015 E=     -120.8102729343 steps=   64 RMS= 0.78400E-02                               t=      859.1
guidesymcheck> new minimum improves the energy from     -120.7757428     to     -120.8102729    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14016 E=    -120.970436700192     steps=   70 RMS= 0.75670E-02 Markov E=    -120.810272934259     t=      859.2
guidesymopt> initial guidesym value for identity orientation=    -20.38096624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55581405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92709436     iterations=     7 aa      1.76428         2.17240         1.01129    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60183619     iterations=    14 aa     0.808747       -0.137328E-01   -0.829705    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11752082     iterations=    14 aa      1.98484        0.969788       -0.351967    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11752082     iterations=     8 aa     0.126264         2.31231        0.815192    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11752082     iterations=     8 aa     0.594379        -1.10709         2.33830    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07425935     iterations=    12 aa     0.824275         1.18285        -1.67384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20460603     iterations=     9 aa      1.92486       -0.841614         2.42868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22414135     iterations=     9 aa     -1.63354        0.946121       -0.628182E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46554064     iterations=     8 aa    -0.137465         2.32857       -0.751975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60183619     iterations=    16 aa    -0.538423E-01    0.997294         2.25390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20069764     iterations=     8 aa     -1.74514        0.934044        0.424910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48994421     iterations=    14 aa     0.899675        0.442141       -0.898561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20069764     iterations=     8 aa     0.315147         2.12813        -1.13841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96367272     iterations=    22 aa    -0.613354       -0.908439        -1.16315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48994421     iterations=     9 aa     -2.40280         1.04310        -1.34119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99534153     iterations=    13 aa     -2.14049       -0.626349E-01    0.420726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92516514     iterations=     5 aa     0.249533         2.68688        0.163824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82493225     iterations=    10 aa      2.70603         1.15691        0.346375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46554064     iterations=    24 aa     0.196607       -0.949122        -1.03764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48994421     iterations=    12 aa      2.65307        -1.26631         1.51601    
guidesymopt> BEST orientation guidesym value     -21.11752082     for aa     0.5943785731        -1.107093417         2.338300766     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9704367     RMS=    0.7567049998E-02
guidesymcheck> mean and sd:         0.3850394426        0.3508176156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7901701283        1.7901701283       -3.7535769962
guidesymcheck> mean and sd:         0.3910939136        0.3495586119 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14017 E=    -120.756379455436     steps=  117 RMS= 0.69273E-02 Markov E=    -120.970436700192     t=      859.3
guidesymopt> initial guidesym value for identity orientation=    -20.35831213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16295314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09312171     iterations=    10 aa      1.09714         1.41247        -2.17030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16295314     iterations=    25 aa     0.435152         2.23111        0.702948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46407081     iterations=    15 aa     0.828327E-02     1.11950         1.40988    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16295314     iterations=    26 aa     -2.24190         1.84780         1.49943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13802908     iterations=    13 aa      1.00142        -1.50011        0.593094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68447853     iterations=    15 aa     -2.28389        0.760516       -0.689647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98066105     iterations=     8 aa     0.182909        -2.34643        -1.37505    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16295314     iterations=    10 aa    -0.171351        -1.01497         1.21215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20326485     iterations=    15 aa     -1.84791       -0.545686        -2.04200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46407081     iterations=    14 aa      1.16122       -0.218400        -1.74759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27484779     iterations=     8 aa    -0.976491        -1.83539         1.74301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09312171     iterations=    11 aa    -0.949120        0.970494        0.127825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86908788     iterations=     8 aa     -1.27081        -2.24707         1.38904    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16295314     iterations=     6 aa    -0.342279         2.37653         1.03279    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16295314     iterations=    18 aa     0.785130E-01     2.32508        0.864723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12134979     iterations=    10 aa     -2.20000       -0.997936        -1.41943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67563356     iterations=     9 aa     0.152711        0.576594E-01     1.25953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27458592     iterations=    10 aa      2.00675       -0.719216         1.10281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00318701     iterations=    11 aa     0.111172       -0.854813        -2.04402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41810945     iterations=    11 aa      1.01886       -0.194054         1.11500    
guidesymopt> BEST orientation guidesym value     -21.16295314     for aa     0.4351518245         2.231106097        0.7029484433     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7563795     RMS=    0.6927340160E-02
guidesymcheck> mean and sd:         0.3764327842        0.2787708276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3897935673        0.3103775123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.3837172547        1.7830752252       -3.7922679178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14018 E=    -119.615655374604     steps=   99 RMS= 0.76678E-02 Markov E=    -120.756379455436     t=      859.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14019 E=    -120.756258557909     steps=   57 RMS= 0.68154E-02 Markov E=    -120.756379455436     t=      859.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14020 E=    -119.041092442381     steps=   98 RMS= 0.77552E-02 Markov E=    -120.756258557909     t=      859.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14021 E=    -119.044928697718     steps=  182 RMS= 0.63748E-02 Markov E=    -120.756258557909     t=      859.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14022 E=    -119.868200389905     steps=   54 RMS= 0.78382E-02 Markov E=    -120.756258557909     t=      859.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14023 E=    -119.363243683422     steps=  103 RMS= 0.78213E-02 Markov E=    -120.756258557909     t=      859.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14024 E=    -119.579703542251     steps=   71 RMS= 0.76156E-02 Markov E=    -120.756258557909     t=      859.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14025 E=    -119.144934135489     steps=  127 RMS= 0.63974E-02 Markov E=    -120.756258557909     t=      859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14026 E=    -120.757094109874     steps=   81 RMS= 0.47700E-02 Markov E=    -120.756258557909     t=      859.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14027 E=    -120.106418721297     steps=   87 RMS= 0.66200E-02 Markov E=    -120.757094109874     t=      859.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14028 E=    -119.797953489705     steps=  101 RMS= 0.65937E-02 Markov E=    -120.757094109874     t=      859.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14029 E=    -119.866139001078     steps=   61 RMS= 0.72929E-02 Markov E=    -120.757094109874     t=      859.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14030 E=    -119.629929576987     steps=  103 RMS= 0.77771E-02 Markov E=    -120.757094109874     t=      860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14031 E=    -120.341020167448     steps=  128 RMS= 0.73432E-02 Markov E=    -120.757094109874     t=      860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14032 E=    -120.368781691351     steps=   72 RMS= 0.70117E-02 Markov E=    -120.757094109874     t=      860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14033 E=    -120.756468229551     steps=   51 RMS= 0.72915E-02 Markov E=    -120.757094109874     t=      860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14034 E=    -120.756914413461     steps=   50 RMS= 0.58677E-02 Markov E=    -120.756468229551     t=      860.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14035 E=    -120.441913802783     steps=  113 RMS= 0.70644E-02 Markov E=    -120.756914413461     t=      860.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14036 E=    -120.242285617489     steps=   94 RMS= 0.58620E-02 Markov E=    -120.756914413461     t=      860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14037 E=    -120.074849682022     steps=   78 RMS= 0.66463E-02 Markov E=    -120.756914413461     t=      860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14038 E=    -119.998014766098     steps=   96 RMS= 0.73078E-02 Markov E=    -120.756914413461     t=      860.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14039 E=    -119.655859035628     steps=  105 RMS= 0.53798E-02 Markov E=    -120.756914413461     t=      860.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14040 E=    -120.654986230479     steps=   80 RMS= 0.55291E-02 Markov E=    -120.756914413461     t=      860.5
guidesymopt> initial guidesym value for identity orientation=    -20.28492299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89754664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48596901     iterations=     8 aa     -1.64814        -1.42674       -0.216569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15269318     iterations=    20 aa      1.92646         1.53509         1.46251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19489734     iterations=    19 aa     0.737310         1.72937         1.92317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70552374     iterations=    13 aa     -2.79600        -1.15512        0.180469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48318368     iterations=     7 aa    -0.993552       -0.886388        -2.44007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43097886     iterations=    14 aa     -1.21894         1.73719       -0.167172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28518419     iterations=    13 aa     0.845145       -0.516581E-01   -0.819270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20538371     iterations=    10 aa      1.08538         1.17399        -1.62595    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89754664     iterations=    11 aa    -0.996657         1.02443        -2.78133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90470743     iterations=     8 aa    -0.682134        -1.06568       -0.905855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87212143     iterations=    12 aa     -1.24525       -0.906101        -1.51033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43097886     iterations=    14 aa      1.12877       -0.325089E-01     1.42680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48596901     iterations=    18 aa     -2.38782        0.923925        -1.28936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45377578     iterations=     9 aa     0.885087        -2.14280       -0.194736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70552374     iterations=    10 aa     0.146045       -0.720184E-01   -0.595758E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48596901     iterations=    19 aa     0.535837        -2.29745        0.971083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10787205     iterations=     5 aa    -0.869962       -0.869994        0.948250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43097886     iterations=    15 aa     -2.23930        0.172683        0.852257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20538371     iterations=    16 aa     0.355672        -1.72429       -0.710658E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48596901     iterations=    16 aa     -1.30315        -1.73751        0.275409E-01
guidesymopt> BEST orientation guidesym value     -20.89754664     for aa      2.347455090       -0.1722111998       -0.8979983952     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6549862     RMS=    0.5529149479E-02
guidesymcheck> mean and sd:         0.4517661501        0.3235524798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4343391975        0.3001746814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4782297648        1.6110963883       -3.7675917019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14041 E=    -120.021031773649     steps=  181 RMS= 0.78679E-02 Markov E=    -120.654986230479     t=      860.6
guidesymopt> initial guidesym value for identity orientation=    -20.01974355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87116850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30204165     iterations=    10 aa     -1.30864       -0.677372         2.29541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49304725     iterations=    18 aa      1.08225         1.90876        0.372383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96445185     iterations=    12 aa      1.32986       -0.637388         1.16361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30204165     iterations=    26 aa     0.136401         1.23273        -1.47253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97180173     iterations=     8 aa    -0.931996        0.221730        0.188527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87643675     iterations=    15 aa      1.74423        0.968843         1.63768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25189554     iterations=    11 aa    -0.516204        0.388108        0.608235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13691483     iterations=    11 aa     0.277276        -1.77912       -0.698293E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07844638     iterations=    11 aa     -1.52778         2.38705        0.609442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41188534     iterations=    13 aa     -2.28191       -0.293848         1.02525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10497495     iterations=    13 aa     -2.27965         1.04749        -2.01816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41188534     iterations=     9 aa      2.22514         1.77116        -1.60306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74289407     iterations=    16 aa     -1.36715        -1.77980        0.137046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39352509     iterations=    13 aa     0.841811        -2.13476       -0.208940    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87116850     iterations=    13 aa      1.18794       -0.145514        -1.58474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02460548     iterations=     7 aa     0.421745E-01     2.21663         2.00670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00090468     iterations=     8 aa     -2.82467       -0.940112       -0.336570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49304725     iterations=    12 aa      1.05722         1.92509        0.387611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90766993     iterations=     6 aa     0.540042        -1.76466        -1.68477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00090468     iterations=    16 aa     -2.61709        -1.35673       -0.295348    
guidesymopt> BEST orientation guidesym value     -20.87116850     for aa     0.6008117454E-01     1.155145213         1.355543171     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0210318     RMS=    0.7867874535E-02
guidesymcheck> mean and sd:         0.4466879188        0.3386706114 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4511799268        0.3336326736 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14042 E=    -119.397031573039     steps=  121 RMS= 0.71467E-02 Markov E=    -120.021031773649     t=      860.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14043 E=    -120.079250984653     steps=   98 RMS= 0.75937E-02 Markov E=    -120.021031773649     t=      860.8
guidesymopt> initial guidesym value for identity orientation=    -19.85235274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23894478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18641117     iterations=    10 aa     -1.43714         1.30013       -0.745496E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07588397     iterations=     7 aa     0.911370         2.56028       -0.735234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21035358     iterations=     8 aa     0.941690         1.22628        -1.43143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31924208     iterations=     7 aa      1.93486        -1.71374        -1.73493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72342856     iterations=    16 aa     -1.30403       -0.624925         2.17385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72342856     iterations=     8 aa    -0.374057         1.09874       -0.772246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19157842     iterations=    13 aa      1.49304        -1.71931       -0.663764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38374369     iterations=    29 aa      1.15922        0.868874         3.02313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19272236     iterations=    13 aa     -1.76049        0.429624         2.03762    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23894478     iterations=     8 aa      1.13554        0.147784E-01    -1.32082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72342856     iterations=    13 aa      1.71701        -1.07908        0.313930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48693023     iterations=    10 aa     -1.03723        0.104030        -1.39802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01521448     iterations=     6 aa    -0.967353        -1.28752        -1.29915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48693023     iterations=     8 aa     0.843252         2.08987        0.581749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48693023     iterations=    15 aa     0.550347         2.22539        0.729426    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23894478     iterations=    16 aa    -0.554670         1.22212         2.21418    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19944939     iterations=     7 aa     -1.72268       -0.783030        0.786810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38374369     iterations=     8 aa     0.899818E-01   -0.910154       -0.797437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48693023     iterations=     9 aa     0.298154E-01    -1.09343         1.71139    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23894478     iterations=    19 aa      1.16373       -0.734957        -2.31097    
guidesymopt> BEST orientation guidesym value     -21.23894478     for aa     0.7895537620        -2.289789342         1.275796707     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0792510     RMS=    0.7593688616E-02
guidesymcheck> mean and sd:         0.4144030854        0.3791904960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8888149001        1.8888149001       -3.1921410613
guidesymcheck> mean and sd:         0.4523377297        0.4229035451 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8888149001        3.7776298001       -3.1921410613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14044 E=    -119.547830217482     steps=   64 RMS= 0.70174E-02 Markov E=    -120.079250984653     t=      860.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14045 E=    -120.119430900642     steps=   59 RMS= 0.58756E-02 Markov E=    -120.079250984653     t=      860.9
guidesymopt> initial guidesym value for identity orientation=    -19.84110654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31962749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52230022     iterations=     9 aa    -0.120703       -0.945865        -1.12859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70036413     iterations=    12 aa      1.01924        -1.74162       -0.293933    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31962749     iterations=    16 aa     -2.10851       -0.486400       -0.594467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07402274     iterations=    13 aa     -1.00797        -1.24556        -1.40856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55091682     iterations=    10 aa    -0.640649       -0.806675        0.481996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52230022     iterations=    13 aa     0.283037       -0.857338       -0.301891    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31962749     iterations=     9 aa     -1.65987        -1.29703       -0.796171E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70036413     iterations=    13 aa    -0.404118        -2.18298        -1.14633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12404503     iterations=     8 aa      1.29369        -1.89282       -0.792724    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11826589     iterations=    19 aa      1.38809         1.55121         1.82435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14557794     iterations=    15 aa      1.62371        0.848782        -1.98874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70036413     iterations=    13 aa     0.467629        -2.01834       -0.670712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01990780     iterations=    10 aa    -0.557527        0.374178       -0.339117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15211373     iterations=    15 aa      1.03474         1.12388         1.55811    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31962749     iterations=     6 aa     0.709913        -2.31268         1.25226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55091682     iterations=    18 aa    -0.712743       -0.734304        0.301171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23649473     iterations=    12 aa     -2.13957         1.39995         1.27309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14557794     iterations=    10 aa     0.247947         1.45081       -0.583867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70036413     iterations=    15 aa     -1.17287        0.252988         1.05953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26177226     iterations=    10 aa     -1.31182         1.71132       -0.275000    
guidesymopt> BEST orientation guidesym value     -21.31962749     for aa     -2.108508797       -0.4864001287       -0.5944668322     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1194309     RMS=    0.5875608729E-02
guidesymcheck> mean and sd:         0.4049442600        0.3465969651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4945319226        1.4945319226       -3.2830428014
guidesymcheck> mean and sd:         0.4337104414        0.3783737523 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14046 E=    -120.315315947932     steps=  100 RMS= 0.62772E-02 Markov E=    -120.119430900642     t=      861.0
guidesymopt> initial guidesym value for identity orientation=    -20.03681000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58862452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44583792     iterations=     9 aa      2.29795       -0.415077E-01     2.29351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53980779     iterations=    20 aa     -1.02813         2.01371       -0.306785E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31412736     iterations=    10 aa      1.42066        -2.09974       -0.351482    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44472853     iterations=     6 aa    -0.922287E-01    -2.10642         1.56818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14009795     iterations=     7 aa     0.100049       -0.893034        -2.02368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44583792     iterations=    11 aa     0.269477         1.54958       -0.125039    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.58862452     iterations=     9 aa      1.02446        -1.23318        -2.77276    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.58862452     iterations=    10 aa     0.996135        0.387461       -0.647533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80265864     iterations=     8 aa    -0.762956        -2.16588        -1.27726    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.58862452     iterations=    10 aa      1.07244        0.217589       -0.954800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67600614     iterations=     8 aa     0.302078        -1.08098         2.25654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44472853     iterations=     7 aa     -1.81616        0.349757       -0.799991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44583792     iterations=    18 aa    -0.264378        -1.54897       -0.120185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29576255     iterations=     8 aa     -1.45615       -0.567299         1.32606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67600614     iterations=    13 aa    -0.757948       -0.440983       -0.168066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44583792     iterations=     5 aa      1.42169        -1.10964         1.51918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38121512     iterations=     7 aa     0.401358       -0.430749        0.151751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51117747     iterations=    11 aa    -0.974161        0.766263E-01     1.62237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12244559     iterations=     8 aa     -1.11123       -0.646595        0.621359    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.58862452     iterations=    15 aa      1.15296       -0.695851E-01    -1.41839    
guidesymopt> BEST orientation guidesym value     -21.58862452     for aa      1.024460816        -1.233183435        -2.772758443     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3153159     RMS=    0.6277202659E-02
guidesymcheck> mean and sd:         0.4179321841        0.4365859677 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9824955721        1.9824955721       -3.2398731658
guidesymcheck> mean and sd:         0.3787250997        0.3887910503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9824955721        3.9649911441       -3.2398731658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14047 E=    -120.274059411721     steps=  117 RMS= 0.73742E-02 Markov E=    -120.315315947932     t=      861.1
guidesymopt> initial guidesym value for identity orientation=    -19.98242559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01664756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94134016     iterations=    19 aa      2.12836        -1.05237        -1.38704    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59455425     iterations=    10 aa     0.252361        -2.21286       -0.724976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37357574     iterations=    12 aa    -0.155310        0.597917        -1.08036    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59455425     iterations=     8 aa     0.301250         1.14282        -1.81001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42876247     iterations=     8 aa    -0.271932        0.405950        -2.89954    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01664756     iterations=    14 aa     0.180156         1.04763         1.02404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42876247     iterations=    12 aa    -0.208873       -0.271306        0.844892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36747054     iterations=    11 aa    -0.364327       -0.313133        0.348019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23449905     iterations=    11 aa     -1.46629        -1.06502        0.480503    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01664756     iterations=    12 aa     0.761424        0.669397       -0.212661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64598962     iterations=     9 aa     0.329179        -1.56322         2.17410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23449905     iterations=    10 aa      1.36568        0.621418E-01   -0.415262    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01664756     iterations=    14 aa     -2.23323       -0.270077       -0.819075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37357574     iterations=     8 aa     0.708716E-01    -2.66803       -0.569937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94134016     iterations=    13 aa    -0.460753        -1.05604        0.752762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74747725     iterations=    11 aa    -0.291749       -0.940898        -1.45746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95291102     iterations=     6 aa     -1.07892        -2.19512       -0.335113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24068553     iterations=     8 aa     -1.13823         2.09401        0.773503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94134016     iterations=     7 aa    -0.510117         2.23584         1.25473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94134016     iterations=    14 aa      1.74474         1.03704       -0.253758    
guidesymopt> BEST orientation guidesym value     -21.01664756     for aa     0.7058236212        0.7251467823       -0.7072306600E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2740594     RMS=    0.7374196895E-02
guidesymcheck> mean and sd:         0.4341833357        0.3668226697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9108313675        1.9108313675       -3.6034994900
guidesymcheck> mean and sd:         0.4356327729        0.3559277653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6021637000        2.0002769111       -3.4168899079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14048 E=    -119.225898567329     steps=  103 RMS= 0.78714E-02 Markov E=    -120.274059411721     t=      861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14049 E=    -120.273776870319     steps=   67 RMS= 0.64332E-02 Markov E=    -120.274059411721     t=      861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14050 E=    -119.520477385506     steps=  105 RMS= 0.67599E-02 Markov E=    -120.273776870319     t=      861.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14051 E=    -119.274516024286     steps=  160 RMS= 0.59615E-02 Markov E=    -120.273776870319     t=      861.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14052 E=    -118.967465132815     steps=  101 RMS= 0.78069E-02 Markov E=    -120.273776870319     t=      861.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14053 E=    -119.339086025932     steps=   82 RMS= 0.79059E-02 Markov E=    -120.273776870319     t=      861.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14054 E=    -120.015109613584     steps=   78 RMS= 0.75749E-02 Markov E=    -120.273776870319     t=      861.5
guidesymopt> initial guidesym value for identity orientation=    -19.69219307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97976320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61783122     iterations=    12 aa      1.82694        0.979912       -0.265557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97976320     iterations=    11 aa    -0.835035        -1.92260        0.336832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15760756     iterations=    10 aa      1.78163       -0.354584         1.89619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44582370     iterations=     8 aa     -1.55284        -1.93596        -1.61228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53108017     iterations=     9 aa     0.754019       -0.595113        0.128413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44582370     iterations=    14 aa    -0.913944        0.730334        0.296741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13040969     iterations=     9 aa    -0.284966        0.195992         2.74033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36078760     iterations=    13 aa      1.79985         1.93363         1.40141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53108017     iterations=    17 aa    -0.276239        -1.12244        -1.95263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16589796     iterations=    14 aa      2.91091        0.162805        0.185096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36078760     iterations=    21 aa     0.583970        -2.19975       -0.808301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21765116     iterations=    10 aa      1.19594         2.55534        0.325772    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97976320     iterations=    10 aa      1.23749       -0.976534        -2.68055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21765116     iterations=    13 aa      1.04332         2.63352        0.352681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44582370     iterations=     7 aa      1.82964         2.02017         1.78524    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97976320     iterations=     8 aa     -2.02170       -0.721395       -0.650528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23511941     iterations=    11 aa     0.608762        -1.38333        0.768515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44582370     iterations=    11 aa    -0.680123        0.948250       -0.188378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44582370     iterations=    18 aa     -2.57457        -1.30840        -1.83909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44582370     iterations=    14 aa    -0.774620        -2.12515        -1.31285    
guidesymopt> BEST orientation guidesym value     -20.97976320     for aa      1.237494612       -0.9765336630        -2.680546236     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0151096     RMS=    0.7574894781E-02
guidesymcheck> mean and sd:         0.3931190590        0.3130792825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6234358249        1.6234358249       -3.8317975042
guidesymcheck> mean and sd:         0.3962641545        0.3218982008 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5484727698        1.8054245757       -3.5443550059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14055 E=    -119.023696934223     steps=  139 RMS= 0.71751E-02 Markov E=    -120.015109613584     t=      861.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14056 E=    -119.466984698224     steps=   80 RMS= 0.61161E-02 Markov E=    -120.015109613584     t=      861.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14057 E=    -120.290235704139     steps=   80 RMS= 0.75794E-02 Markov E=    -120.015109613584     t=      861.7
guidesymopt> initial guidesym value for identity orientation=    -19.74998263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88058128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48541935     iterations=    13 aa     0.214863        -2.19450       -0.739696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13609747     iterations=     9 aa     0.543261        -1.58587        0.683842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35638814     iterations=    12 aa      2.17584         1.03708         1.18956    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88058128     iterations=    17 aa    -0.787267        -1.91920        0.302506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04759412     iterations=     8 aa     0.614516       -0.722100        -2.36244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96755255     iterations=    10 aa      1.73009       -0.158214        0.258208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42583066     iterations=    10 aa    -0.132945        0.446871        -1.11414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32674085     iterations=    19 aa      1.28600        0.617030        0.996435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48541935     iterations=    12 aa     -1.64708        -2.02313        -1.45868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24349815     iterations=     7 aa     0.910394        -1.66713        -2.15466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13609747     iterations=    13 aa     -1.44739         1.02906         1.65672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26386199     iterations=    19 aa    -0.874232         1.42996        -2.40430    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88058128     iterations=    11 aa    -0.292762         1.18332         1.56197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13609747     iterations=    11 aa      2.37695       -0.765057E-01     2.22932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19164078     iterations=    11 aa    -0.312291        -3.09149         1.34851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56423677     iterations=    23 aa    -0.178914         2.29008       -0.821943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02896295     iterations=     9 aa     -2.24229         1.19839        0.935587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13609747     iterations=    17 aa     -1.98221       -0.397352        -1.80784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06233144     iterations=    10 aa     0.810579         2.10842       -0.122828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48541935     iterations=    13 aa      2.15315       -0.464153        0.730821    
guidesymopt> BEST orientation guidesym value     -20.88058128     for aa     0.1243616170        -2.169376404        0.8320788562     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2902357     RMS=    0.7579425874E-02
guidesymcheck> mean and sd:         0.4100632417        0.3535052939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6692664084        1.6692664084       -3.5121715164
guidesymcheck> mean and sd:         0.4445918937        0.4080561934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0856989243        2.9029562966       -3.1982584097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14058 E=    -119.630417109562     steps=   63 RMS= 0.71134E-02 Markov E=    -120.290235704139     t=      861.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14059 E=    -120.462523722666     steps=   75 RMS= 0.70822E-02 Markov E=    -120.290235704139     t=      861.8
guidesymopt> initial guidesym value for identity orientation=    -19.83700815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96687160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57068467     iterations=    14 aa     0.820902        -1.07241         2.44652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73997260     iterations=    27 aa     -1.51575        -2.11395        -1.46805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57068467     iterations=    11 aa     -2.13165         1.78694         1.50523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11742872     iterations=     6 aa      2.05960       -0.291099         1.56844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73997260     iterations=    17 aa      1.83894        -1.05230        0.309716    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55267639     iterations=    19 aa      1.10448        0.448971         2.11343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45199069     iterations=     7 aa      1.21724        -2.43136       -0.216760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55267639     iterations=     9 aa     0.721505       -0.628982        0.115323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57334139     iterations=    17 aa     0.979326         2.19236       -0.986959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11742872     iterations=     8 aa    -0.623219        -1.74163       -0.905173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06409734     iterations=    11 aa     -2.00652        0.403174        -2.06089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06409734     iterations=     9 aa     -1.06467         1.47685         1.48994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57068467     iterations=    17 aa      2.28606        -1.20220        -1.35941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26769363     iterations=    10 aa      1.32240        0.612627        0.208456    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96687160     iterations=    11 aa      2.11206        -1.71523         1.51516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60824837     iterations=     8 aa     -1.66713       -0.844196        0.884648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57068467     iterations=    20 aa     0.233216        -1.11304         1.67964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13258967     iterations=    12 aa     0.825133        -1.15882        0.860059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57334139     iterations=    15 aa     -2.32521        0.454022        0.917499    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96687160     iterations=    22 aa      2.60465        -1.31017         1.59567    
guidesymopt> BEST orientation guidesym value     -20.96687160     for aa      2.112064535        -1.715226673         1.515158065     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4625237     RMS=    0.7082242691E-02
guidesymcheck> mean and sd:         0.4178348178        0.3637799675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8222228029        1.8222228029       -3.2775291265
guidesymcheck> mean and sd:         0.4171410183        0.3507606697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5858430435        1.7079969811       -3.5152101387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14060 E=    -119.866377924493     steps=  125 RMS= 0.72460E-02 Markov E=    -120.462523722666     t=      862.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14061 E=    -119.911559981076     steps=   83 RMS= 0.67826E-02 Markov E=    -120.462523722666     t=      862.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14062 E=    -120.339136180838     steps=  135 RMS= 0.74569E-02 Markov E=    -120.462523722666     t=      862.1
guidesymopt> initial guidesym value for identity orientation=    -19.66634952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35603372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22518553     iterations=    13 aa    -0.667274        -2.36146       -0.922233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03097862     iterations=    11 aa     0.296840         2.01904        0.648691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96202878     iterations=     9 aa    -0.295512         2.18557        -1.53315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88170208     iterations=     8 aa      1.22750        0.923935       -0.856541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80271566     iterations=     8 aa     -1.43014       -0.519717         1.33460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94044608     iterations=     9 aa     -1.51498        0.179401       -0.907166E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11601098     iterations=    11 aa      2.31231        0.448411         1.30558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80838439     iterations=    12 aa    -0.247584        -2.89773         1.46401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91186838     iterations=    20 aa     -1.04617        -1.35830       -0.858057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77765444     iterations=    15 aa     0.219802         1.42014         1.72079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94011232     iterations=    13 aa      2.32475        0.875932       -0.860978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96202878     iterations=     8 aa     -1.74217        0.641589       -0.141099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87820991     iterations=    12 aa      2.25243         1.85359       -0.785425    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.35603372     iterations=    16 aa     -2.20028       -0.280141       -0.651188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10974581     iterations=    12 aa    -0.267675         2.20048       -0.187173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14528159     iterations=     8 aa    -0.936086        0.209495        -1.46720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95575781     iterations=    13 aa    -0.961291        -2.68930       -0.857403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91186838     iterations=     7 aa    -0.199225         1.49660        0.355743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03097862     iterations=     8 aa     -1.40362        0.702028        -2.35144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92930953     iterations=    13 aa    -0.106577        0.283427         1.34234    
guidesymopt> BEST orientation guidesym value     -20.35603372     for aa     0.8757558073        0.4896112206       -0.3400273082     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3391362     RMS=    0.7456937780E-02
guidesymcheck> mean and sd:         0.5064252429        0.3676965198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.9706151282        1.9706151282       -3.4009170336
guidesymcheck> mean and sd:         0.5233419764        0.3857847387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7301261689        2.8886465291       -3.6887128620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14063 E=    -120.366336600320     steps=  106 RMS= 0.65344E-02 Markov E=    -120.339136180838     t=      862.2
guidesymopt> initial guidesym value for identity orientation=    -19.74297704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42211101    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01134302     iterations=    10 aa      2.32120        0.855488       -0.877388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01134302     iterations=     7 aa     0.660570       -0.763603         1.91341    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48777554     iterations=    13 aa      1.00758        -1.98027       -0.178769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87665210     iterations=     8 aa     0.713519         2.84358        0.297858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90165602     iterations=     7 aa    -0.300176        -1.43298        -1.37366    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95632281     iterations=    11 aa      1.32353       -0.252105       -0.947617E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01134302     iterations=    12 aa      1.13634       -0.481642         2.71984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01134302     iterations=     8 aa     -1.79099         1.82980         1.02674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79284486     iterations=     6 aa     0.141774        -2.01187        0.307128E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01742365     iterations=    13 aa     0.222547        0.184619        -1.14225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08541796     iterations=    13 aa     -1.38652       -0.365027        -2.77099    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48777554     iterations=     7 aa      2.11881       -0.856325        0.599933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90165602     iterations=    12 aa    -0.635361         1.71825       -0.368378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06517101     iterations=    11 aa     -1.27830       -0.194989        -1.30951    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48777554     iterations=    13 aa     -1.07894       -0.432438E-01     1.79524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87665210     iterations=    12 aa    -0.725204         2.94816        0.412113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03256311     iterations=    10 aa     0.567710        -1.89687        -1.75332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95632281     iterations=    13 aa     0.849078        -1.22609        -1.38341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08541796     iterations=    12 aa    -0.726306       -0.835519        -1.75388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87665210     iterations=    15 aa      1.96897         2.08873        0.116905    
guidesymopt> BEST orientation guidesym value     -20.48777554     for aa      1.007580221        -1.980266669       -0.1787688538     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3663366     RMS=    0.6534353651E-02
guidesymcheck> mean and sd:         0.4776521572        0.3905911188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0474046721        2.0474046721       -3.6535256540
guidesymcheck> mean and sd:         0.4663147892        0.3486344246 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14064 E=    -120.291082015185     steps=  160 RMS= 0.58582E-02 Markov E=    -120.366336600320     t=      862.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14065 E=    -120.015851949424     steps=   95 RMS= 0.35984E-02 Markov E=    -120.366336600320     t=      862.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14066 E=    -119.613425713914     steps=  117 RMS= 0.67631E-02 Markov E=    -120.366336600320     t=      862.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14067 E=    -119.952087116141     steps=   62 RMS= 0.73937E-02 Markov E=    -120.366336600320     t=      862.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14068 E=    -119.508854812723     steps=  111 RMS= 0.60162E-02 Markov E=    -120.366336600320     t=      862.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14069 E=    -120.344985027473     steps=  155 RMS= 0.62172E-02 Markov E=    -120.366336600320     t=      862.6
guidesymopt> initial guidesym value for identity orientation=    -20.28347739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97020074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11984331     iterations=    15 aa     0.894643        0.677185         1.41114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70028553     iterations=    10 aa     0.917577        0.951545         2.55086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49799790     iterations=    11 aa    -0.444446       -0.623169        0.748525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71043744     iterations=    13 aa     0.570777         1.21150        0.851438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49799790     iterations=     9 aa    -0.800998        0.326638        -1.79057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70028553     iterations=    10 aa     -1.45935        -2.46450         1.46247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17403250     iterations=    13 aa    -0.419370        -2.73315         1.16729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48654086     iterations=    12 aa     -2.40388       -0.342207E-01     1.13296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24198635     iterations=     6 aa     0.290108       -0.418855         1.74900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53415739     iterations=     8 aa     0.188319       -0.630496       -0.798462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35178635     iterations=    12 aa    -0.596753        -1.43550       -0.477674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37464479     iterations=    12 aa     -2.76399        -1.61444       -0.560302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45073016     iterations=    11 aa     0.985195       -0.710322         1.63020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94730262     iterations=    12 aa     -2.26088        0.467591        -1.09210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70028553     iterations=     8 aa     -2.05844        0.799546        0.275221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29109440     iterations=     9 aa      1.16618       -0.763119       -0.288688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35178635     iterations=    10 aa    -0.189131         1.60487        0.325442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34366130     iterations=     9 aa     0.992682         2.12742         1.24683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49374355     iterations=    10 aa    -0.938031        0.216928        -1.08548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76140107     iterations=    15 aa      1.48276         2.40660         1.91441    
guidesymopt> BEST orientation guidesym value     -20.97020074     for aa     -2.377765028        0.3714710069        -1.213974102     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3449850     RMS=    0.6217222150E-02
guidesymcheck> mean and sd:         0.5051682192        0.3749850056 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9426720548        1.9426720548       -3.1618716000
guidesymcheck> mean and sd:         0.5054650340        0.3630247550 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7072972751        3.1776635857       -3.2147274180
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14070 E=    -119.378474858742     steps=  136 RMS= 0.76332E-02 Markov E=    -120.344985027473     t=      862.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14071 E=    -119.979119878833     steps=   69 RMS= 0.59799E-02 Markov E=    -120.344985027473     t=      862.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14072 E=    -120.289125937429     steps=  119 RMS= 0.78963E-02 Markov E=    -120.344985027473     t=      862.9
guidesymopt> initial guidesym value for identity orientation=    -20.39373425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99398307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73033457     iterations=    10 aa    -0.900383        -1.64327         2.41088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51223932     iterations=     8 aa     -1.95807        0.526035       -0.147555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87417040     iterations=    17 aa      1.18440         1.90063        0.607789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76370854     iterations=    10 aa     -1.30121         1.06700         1.43816    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99398307     iterations=     7 aa     -1.43951        -1.47118        0.517605E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66367718     iterations=     8 aa      2.72925         1.51806        0.740706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59133021     iterations=    11 aa    -0.712515         1.17169        -2.03462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66644427     iterations=     8 aa      2.76759       -0.632245        -1.55266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54540232     iterations=     8 aa      1.63896       -0.255270       -0.200596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55165551     iterations=     9 aa      2.77121        0.677096       -0.711502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28255200     iterations=     6 aa      1.49144        -1.37615        -1.83342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66367718     iterations=     9 aa      2.77255       -0.581484        0.572574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51223932     iterations=     9 aa     0.909198       -0.730990       -0.945886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76370854     iterations=     9 aa    -0.106556        -1.64338       -0.523161E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82652544     iterations=     8 aa     -2.24070       -0.972386         1.14167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59133021     iterations=    14 aa      1.98253        0.460396        0.112695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54540232     iterations=     6 aa    -0.581669         1.75055        -1.88954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66367718     iterations=    10 aa     0.261515        0.466571        -1.70806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59594524     iterations=    11 aa    -0.911288E-01    0.277959         2.49479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76370854     iterations=     7 aa    -0.339510         1.47025        0.414415    
guidesymopt> BEST orientation guidesym value     -20.99398307     for aa     -1.439514519        -1.471183883        0.5176046991E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2891259     RMS=    0.7896302875E-02
guidesymcheck> mean and sd:         0.4993571915        0.4056026271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.6791992805        2.6791992805       -3.5594989896
guidesymcheck> mean and sd:         0.5545761297        0.5035331382 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.1009455432        3.0968465387       -3.4145935415
      46        2.9725625406        4.0573765820       -3.5653751490
guidesymcheck> suggest replacing atom       46 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14073 E=     -119.4452204739 steps=   41 RMS= 0.65128E-02                               t=      862.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14074 E=     -119.3688854456 steps=   95 RMS= 0.74174E-02                               t=      863.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14075 E=    -119.077637691432     steps=  125 RMS= 0.77328E-02 Markov E=    -120.289125937429     t=      863.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14076 E=    -119.781638242050     steps=   76 RMS= 0.74958E-02 Markov E=    -120.289125937429     t=      863.1
guidesymopt> initial guidesym value for identity orientation=    -20.15047957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76803750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26810063     iterations=     8 aa    -0.235009        0.938531        0.617078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27403423     iterations=    16 aa    -0.516166         2.95130        0.337288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21712682     iterations=     7 aa     0.552428         2.92805       -0.116730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16874499     iterations=    12 aa    -0.680202E-01    -1.13759        -2.20472    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79930957     iterations=    11 aa     -1.11341       -0.799776        -2.59302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32287433     iterations=    18 aa      1.87951        0.297246        0.829693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68049075     iterations=     7 aa      2.24385       -0.377963       -0.719031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31463369     iterations=    11 aa     -1.41316         2.97071        0.215157E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76803750     iterations=    13 aa     -2.28860        0.329385        -1.04286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28301104     iterations=     6 aa     0.573032       -0.792056        -2.31969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28568081     iterations=    10 aa     -1.60309       -0.722790        0.690554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60902370     iterations=     8 aa      1.16019        -1.71327       -0.548771E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60902370     iterations=     9 aa     -1.31336       -0.585058         2.35929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38449969     iterations=    16 aa    -0.260675        0.537587       -0.334969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76803750     iterations=    10 aa     0.386197        0.986024        0.760807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45685638     iterations=    16 aa    -0.547204         1.81934       -0.684143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26810063     iterations=     9 aa      1.20860        0.261681        -2.29357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22556475     iterations=     8 aa     0.252150       -0.989257        0.692112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39699483     iterations=    10 aa     0.414854        0.777312        -2.17508    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79930957     iterations=    23 aa    -0.589752       -0.988919        -1.89449    
guidesymopt> BEST orientation guidesym value     -20.79930957     for aa    -0.5897521131       -0.9889193557        -1.894492245     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7816382     RMS=    0.7495761704E-02
guidesymcheck> mean and sd:         0.5239331718        0.4162086091 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4976359035        0.3982022998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9646832872        2.1143744736       -3.4771124608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14077 E=    -118.781109025645     steps=  104 RMS= 0.75162E-02 Markov E=    -119.781638242050     t=      863.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14078 E=    -119.897058690345     steps=   65 RMS= 0.78022E-02 Markov E=    -119.781638242050     t=      863.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.11965568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70238342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47382886     iterations=     6 aa      1.05564         1.70169        0.310061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47382886     iterations=    18 aa      2.11860        0.695727E-01   -0.930860    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73815676     iterations=    15 aa      2.20660       -0.428904       -0.765616    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73815676     iterations=    14 aa    -0.186052        -1.12895         1.67520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70238342     iterations=    21 aa    -0.979713         1.00782         2.64360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39036206     iterations=     7 aa     -2.53256        -1.52276       -0.467366E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43769686     iterations=    13 aa     -2.48144        -1.38279         1.05336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19399642     iterations=    12 aa    -0.448055        -1.99996         1.88117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37209951     iterations=     7 aa      2.19802        0.170583         1.21433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39036206     iterations=     9 aa     -2.19648        -1.97354        0.636937E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19633319     iterations=    11 aa     0.539795        -1.96568        -1.15203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46550338     iterations=    11 aa     0.903422E-01   -0.931371        -1.03741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46550338     iterations=    17 aa    -0.827760         2.11201       -0.299994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43769686     iterations=     9 aa     0.840083        0.656149E-01     1.86409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70238342     iterations=    22 aa     -2.37956        0.405462        -1.09215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28286718     iterations=     9 aa    -0.996687       -0.208940E-01     1.23828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23478490     iterations=     7 aa     0.146613         1.56884       -0.364418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39036206     iterations=     7 aa     0.204972       -0.178028        -2.83708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22360807     iterations=     9 aa     -1.95411       -0.193035        -1.82351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47382886     iterations=     5 aa     0.307720         2.06518        0.818821    
guidesymopt> BEST orientation guidesym value     -20.73815676     for aa      2.206600679       -0.4289037139       -0.7656161406     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8970587     RMS=    0.7802212022E-02
guidesymcheck> mean and sd:         0.4853442347        0.5000096118 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        2.5278595881        2.5278595881       -3.1412925067
       6        2.7635431395        2.7635431395       -3.4734097629
guidesymcheck> suggest replacing atom        6 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14079 E=     -119.9026950233 steps=   51 RMS= 0.72783E-02                               t=      863.3
guidesymcheck> suggest replacing atom        8 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14080 E=     -119.5936397352 steps=   69 RMS= 0.60291E-02                               t=      863.3
guidesymcheck> mean and sd:         0.4714361965        0.4001089121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.9203666977        2.4721641238       -3.5817971563
guidesymcheck> new minimum improves the energy from     -119.8970587     to     -119.9026950    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14081 E=    -118.880207652135     steps=  137 RMS= 0.65519E-02 Markov E=    -119.902695023298     t=      863.4
guidesymopt> initial guidesym value for identity orientation=    -20.11424594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64967815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49423638     iterations=     5 aa    -0.882374       -0.359590         2.38957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28704764     iterations=    11 aa     -2.30439       -0.753481E-01    -2.11494    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72679281     iterations=    12 aa    -0.534827E-01    -1.17413         1.86676    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72679281     iterations=    14 aa    -0.974845       -0.230503       -0.477305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27070211     iterations=    12 aa     0.952658       -0.792748       -0.395338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34108783     iterations=    12 aa      2.06373       -0.463603        0.910964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27070211     iterations=     9 aa     -1.52423        -1.81460         1.62896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56569943     iterations=    10 aa    -0.594883        -1.21355        -2.27164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43612416     iterations=    19 aa     -2.60924       -0.161944        0.831050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38590683     iterations=     9 aa    -0.748002        0.558351        0.273856E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44375888     iterations=    15 aa     0.127037        -3.04138        0.256262    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72679281     iterations=    13 aa     0.766626        -1.31670         2.81668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38590683     iterations=     7 aa    -0.938046       -0.914083         2.57343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25144707     iterations=    13 aa     0.983515         1.70366        -2.60682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32041551     iterations=    20 aa     -1.14990       -0.571009E-01    -2.04736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64967815     iterations=     9 aa     -2.11866       -0.725460       -0.609393    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72679281     iterations=    22 aa     0.663278E-02     2.42515         1.15340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64967815     iterations=    11 aa     0.574722        0.781506        0.117439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44375888     iterations=    13 aa     0.125837        0.145946        0.677631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19799486     iterations=    15 aa     0.268897         2.02063         2.06363    
guidesymopt> BEST orientation guidesym value     -20.72679281     for aa     0.7666256538        -1.316697744         2.816683829     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9026950     RMS=    0.6551928298E-02
guidesymcheck> mean and sd:         0.4946134939        0.4701142939 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        2.1712143899        2.1712143899       -3.1114413398
      29        2.1903080504        2.1903080504       -3.5922256280
guidesymcheck> suggest replacing atom       29 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14082 E=     -119.9020601534 steps=   67 RMS= 0.78548E-02                               t=      863.5
guidesymcheck> suggest replacing atom        8 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14083 E=     -119.2100774865 steps=   42 RMS= 0.61419E-02                               t=      863.5
guidesymcheck> mean and sd:         0.5138914147        0.5396510333 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        2.1921275162        4.3633419062       -2.4602125834
       6        2.5924793397        3.2273883174       -3.2223526489
guidesymcheck> suggest replacing atom        6 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14084 E=     -119.9027646472 steps=   31 RMS= 0.65561E-02                               t=      863.5
guidesymcheck> suggest replacing atom        8 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14085 E=     -119.7167862467 steps=   66 RMS= 0.69173E-02                               t=      863.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14086 E=    -120.385394204741     steps=  105 RMS= 0.72632E-02 Markov E=    -119.902695023298     t=      863.6
guidesymopt> initial guidesym value for identity orientation=    -20.09152309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72426367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57370822     iterations=    15 aa    -0.711113         2.18355         1.32506    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72426367     iterations=    16 aa     -1.41010         2.71948        -1.41816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03843016     iterations=    16 aa      1.28924       -0.679004       -0.675488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29051758     iterations=     9 aa      1.82350        -1.38125        0.369698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37012205     iterations=    10 aa    -0.178874       -0.793177        -1.70975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26116862     iterations=    11 aa     0.956430        -2.02518       -0.389138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03843016     iterations=    10 aa      1.39898       -0.272321       -0.195373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26116862     iterations=    10 aa      2.36458        0.790623         1.11396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52079792     iterations=    12 aa     0.228505       -0.996941       -0.540564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14558091     iterations=    10 aa     -1.33265         1.03225         1.52639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57370822     iterations=    10 aa      2.16060       -0.870715        -1.37928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14558091     iterations=     8 aa     -1.83962        0.532187         2.05305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86565679     iterations=    12 aa    -0.306322        0.550377        -2.65260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26116862     iterations=    13 aa      1.45113        -1.67082       -0.884192E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99320197     iterations=     9 aa      1.91862       -0.439672       -0.468435    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72426367     iterations=    14 aa     -1.89583         2.12778        -1.36965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57370822     iterations=    28 aa      1.43392         1.38782       -0.127259E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35414397     iterations=    17 aa     0.665556        0.477697        -1.24158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13560826     iterations=    13 aa    -0.133387        -1.19693        -1.82661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55554413     iterations=    12 aa      2.06451        -1.79291        -1.35031    
guidesymopt> BEST orientation guidesym value     -20.72426367     for aa     -1.410100293         2.719484378        -1.418164636     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3853942     RMS=    0.7263206657E-02
guidesymcheck> mean and sd:         0.4815455318        0.2989977404 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4880265558        0.3043546400 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14087 E=    -120.227456835808     steps=   94 RMS= 0.71070E-02 Markov E=    -120.385394204741     t=      863.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14088 E=    -118.427977591161     steps=  235 RMS= 0.70188E-02 Markov E=    -120.385394204741     t=      863.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14089 E=    -118.334227117770     steps=   71 RMS= 0.66533E-02 Markov E=    -120.385394204741     t=      863.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14090 E=    -118.883528024770     steps=  112 RMS= 0.77966E-02 Markov E=    -120.385394204741     t=      864.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14091 E=    -118.669378305399     steps=  100 RMS= 0.59008E-02 Markov E=    -120.385394204741     t=      864.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14092 E=    -119.629837532874     steps=   80 RMS= 0.69651E-02 Markov E=    -120.385394204741     t=      864.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14093 E=    -120.176369212205     steps=  127 RMS= 0.79839E-02 Markov E=    -120.385394204741     t=      864.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14094 E=    -119.510816358387     steps=   76 RMS= 0.58145E-02 Markov E=    -120.385394204741     t=      864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14095 E=    -120.387482644355     steps=   78 RMS= 0.65688E-02 Markov E=    -120.385394204741     t=      864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14096 E=    -119.387397054492     steps=   72 RMS= 0.59207E-02 Markov E=    -120.387482644355     t=      864.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14097 E=    -118.218732003897     steps=  109 RMS= 0.65378E-02 Markov E=    -120.387482644355     t=      864.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14098 E=    -119.756014593017     steps=   66 RMS= 0.68873E-02 Markov E=    -120.387482644355     t=      864.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14099 E=    -120.051403866894     steps=  153 RMS= 0.75941E-02 Markov E=    -120.387482644355     t=      864.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14100 E=    -120.325325714025     steps=   65 RMS= 0.64566E-02 Markov E=    -120.387482644355     t=      864.5
guidesymopt> initial guidesym value for identity orientation=    -20.02445331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73961874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73961874     iterations=    11 aa     0.970242        -2.34287         1.14410    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73961874     iterations=    13 aa     0.570798        0.718585        0.168546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07488592     iterations=    15 aa     0.862989        -2.08189       -0.654982E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83251694     iterations=     8 aa     -1.02423         1.27272        -1.74450    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73961874     iterations=    11 aa     -1.31905        -1.79652        0.141071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99259699     iterations=     6 aa     -1.35389         2.12810        0.552438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33651139     iterations=    12 aa     -1.11913         1.72470       -0.120545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77573621     iterations=    11 aa      2.53910       -0.226187        0.832033E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73961874     iterations=     7 aa     0.744450        0.542496       -0.332581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33651139     iterations=     9 aa      1.63311         1.93029        -1.49978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97952297     iterations=    14 aa      1.69056        0.712919        -1.88137    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73961874     iterations=     9 aa     0.925153        0.255312       -0.999532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97952297     iterations=    20 aa    -0.382505         1.44217        0.342602    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83251694     iterations=    11 aa      1.69095       -0.737521       -0.849799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88564939     iterations=     8 aa    -0.246257       -0.450534        0.310365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12233436     iterations=    17 aa     0.176371E-01    0.945383E-01     1.55488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33651139     iterations=    15 aa     -1.46204         1.44696        0.146305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99540496     iterations=     7 aa     -1.19292        -1.26641         1.44373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33651139     iterations=    23 aa     -2.29633       -0.769261         1.37599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80549667     iterations=     7 aa      2.13640         1.76946       -0.503183    
guidesymopt> BEST orientation guidesym value     -20.73961874     for aa     0.9251526894        0.2553117162       -0.9995317605     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3253257     RMS=    0.6456550037E-02
guidesymcheck> mean and sd:         0.4350984798        0.2975077023 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4343273739        0.2874866708 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14101 E=    -119.903028872103     steps=   88 RMS= 0.78639E-02 Markov E=    -120.325325714025     t=      864.6
guidesymopt> initial guidesym value for identity orientation=    -19.90855602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57625152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80546585     iterations=    10 aa     0.495426       -0.828004        -2.75508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30577217     iterations=    28 aa      1.45312         2.15682        -1.44577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85147211     iterations=     9 aa     0.352904E-02   -0.513901       -0.368426E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62108029     iterations=     6 aa     0.716700        0.605923       -0.219709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21973867     iterations=    10 aa     -2.98197        -1.27228        -1.41923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07059997     iterations=     6 aa     -1.13677        -1.23891        -1.23479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89948305     iterations=     8 aa      1.36008         1.01057        0.146287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21973867     iterations=    23 aa     -2.24120        -1.92416        -1.42869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86908949     iterations=    11 aa      1.45472        0.367698         1.11690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85537125     iterations=    13 aa     0.196841        -1.19913       -0.667124E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57625152     iterations=    13 aa    -0.663258         1.28599         2.21379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07059997     iterations=    14 aa      2.18159        0.245550        -2.12599    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62108029     iterations=     8 aa    -0.347328        -2.25969        0.650721    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12911270     iterations=     7 aa    -0.999888E-01    0.842243E-01    0.560671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89948305     iterations=     9 aa     0.782612        -1.79913         2.19711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57625152     iterations=    14 aa     -2.08235         1.34310        -1.51004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87047368     iterations=     9 aa      2.57626         1.61417        0.563884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07059997     iterations=    18 aa      1.06702         1.34690        -1.10009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84243051     iterations=    14 aa     -1.98871         1.30910       -0.704809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14252187     iterations=     8 aa     -1.48686         2.09041         1.16189    
guidesymopt> BEST orientation guidesym value     -20.62108029     for aa     0.7166999579        0.6059232874       -0.2197089248     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9030289     RMS=    0.7863868188E-02
guidesymcheck> mean and sd:         0.4649387106        0.3426273898 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4431536740        0.3247756234 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14102 E=    -119.908628280316     steps=  170 RMS= 0.72674E-02 Markov E=    -119.903028872103     t=      864.7
guidesymopt> initial guidesym value for identity orientation=    -19.77440884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41090052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12131125     iterations=    10 aa     0.763551         2.06970        0.494690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77490648     iterations=     8 aa    -0.399373         1.82630        0.861323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41090052     iterations=    18 aa     -2.28242        -1.47242         1.32467    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65134318     iterations=     9 aa      1.01296        0.134362        -1.20294    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12131125     iterations=    11 aa     -1.12986        0.386621        -2.01116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16440361     iterations=    12 aa     -2.31868        -1.46409        0.747943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41090052     iterations=    11 aa     -1.46113         1.68036        0.768674E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65134318     iterations=    11 aa    -0.702183E-01    -2.31625        0.820496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26083461     iterations=     8 aa      1.44459       -0.732599       -0.561412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26083461     iterations=    12 aa      1.42505        0.917411         1.04384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11941697     iterations=    10 aa     0.603904        -2.01408        -2.70713    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65134318     iterations=    12 aa     -2.35274        0.184952       -0.929444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90468611     iterations=    13 aa     -1.06712        0.110897        -1.14424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89135880     iterations=     9 aa    -0.436354E-01    -1.37567       -0.766450    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32148830     iterations=    11 aa      1.77010        -1.15312        0.750808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26083461     iterations=    16 aa    -0.549141         1.79294        -1.75901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00317328     iterations=     9 aa     -1.18405        -2.60240       -0.388717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88476134     iterations=    10 aa    -0.926680E-02    0.787116        -2.41628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88476134     iterations=     8 aa    -0.287097       -0.876078         2.97579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84065402     iterations=     9 aa     0.273963         2.70887       -0.253077    
guidesymopt> BEST orientation guidesym value     -20.65134318     for aa     -2.352737594        0.1849517576       -0.9294443426     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9086283     RMS=    0.7267422786E-02
guidesymcheck> mean and sd:         0.4496751472        0.3507561159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5729117260        1.5729117260       -3.3625822821
guidesymcheck> mean and sd:         0.4546611106        0.3800250609 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6690424194        2.5206887407       -3.4201233935
       6        1.7015755837        2.1562901574       -3.3415901164
guidesymcheck> suggest replacing atom        6 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14103 E=     -119.2336750695 steps=   76 RMS= 0.56275E-02                               t=      864.8
guidesymcheck> suggest replacing atom       19 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14104 E=     -119.7513402296 steps=  107 RMS= 0.79419E-02                               t=      864.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14105 E=    -119.076999925510     steps=   89 RMS= 0.63078E-02 Markov E=    -119.908628280316     t=      864.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14106 E=    -118.931729447855     steps=   84 RMS= 0.65676E-02 Markov E=    -119.908628280316     t=      865.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14107 E=    -120.101754860631     steps=  105 RMS= 0.79243E-02 Markov E=    -119.908628280316     t=      865.0
guidesymopt> initial guidesym value for identity orientation=    -19.84694729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44182982    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66508193     iterations=     9 aa     -2.39616        0.390683        -1.00144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06775505     iterations=    11 aa    -0.985348       -0.601240        -1.46843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05842685     iterations=    12 aa      2.15280       -0.529454E-01   -0.460952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83006443     iterations=     8 aa    -0.901169       -0.996697        -1.44620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98685337     iterations=    11 aa      2.19066        0.564281        -1.47207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95204468     iterations=     8 aa     -1.64080        -1.16317        -1.07280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87054345     iterations=    15 aa     0.517390        0.956893         1.85086    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66508193     iterations=    15 aa     0.176821        0.965244         1.08100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10228840     iterations=    13 aa      2.48929        0.605621        0.436731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05842685     iterations=    14 aa      2.15673       -0.146259       -0.510653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53741765     iterations=    13 aa     -2.23860       -0.911793         1.16066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73645638     iterations=    12 aa     -1.12819       -0.447861E-01   -0.410302E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06775505     iterations=    11 aa    -0.719675       -0.810969       -0.938961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10228840     iterations=    16 aa    -0.321621       -0.907734         2.91880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10228840     iterations=    11 aa    -0.819156E-01    0.796920        -2.23104    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66508193     iterations=    15 aa     0.907465        0.319189       -0.862381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06775505     iterations=    11 aa    -0.182277        -1.02395        0.561714E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33076352     iterations=    18 aa     -1.54293       -0.504640        0.622488    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66508193     iterations=    15 aa     -2.09726       -0.824727       -0.470815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53741765     iterations=    20 aa     0.165751        -1.07413        -1.32709    
guidesymopt> BEST orientation guidesym value     -20.66508193     for aa     -2.097257530       -0.8247267470       -0.4708147222     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1017549     RMS=    0.7924327146E-02
guidesymcheck> mean and sd:         0.4440997559        0.3430692792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5313922767        1.5313922767       -3.4753115518
guidesymcheck> mean and sd:         0.4388852636        0.3467852092 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14108 E=    -119.681496872902     steps=   86 RMS= 0.63061E-02 Markov E=    -120.101754860631     t=      865.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14109 E=    -118.960093643612     steps=  104 RMS= 0.62575E-02 Markov E=    -120.101754860631     t=      865.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14110 E=    -119.987834101331     steps=  115 RMS= 0.65226E-02 Markov E=    -120.101754860631     t=      865.2
guidesymopt> initial guidesym value for identity orientation=    -19.48637567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03693537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05285657     iterations=    16 aa     0.735823        0.486267        0.105918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58795290     iterations=     7 aa      2.05207         1.16520         2.09928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65769788     iterations=    18 aa     -1.27119         1.64663        0.995670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.14282515     iterations=    16 aa    -0.627965         2.16997       -0.598672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71904020     iterations=    20 aa     0.226855E-01     1.41461        0.433248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11884347     iterations=     9 aa    -0.466646       -0.831811        0.529897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11884347     iterations=    16 aa    -0.868605       -0.405115       -0.621749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55277371     iterations=     8 aa      1.29652         1.23145        0.907326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62437204     iterations=    10 aa    -0.271294        0.700442        0.403508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61142287     iterations=    10 aa    -0.291381       -0.336902        0.609334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72891951     iterations=     8 aa    -0.315425         1.31327        0.806792    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61142287     iterations=    17 aa    -0.462734        0.262615        -2.08818    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.35656780     iterations=     9 aa    -0.502571         1.07584         2.05109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14282515     iterations=     8 aa     -1.32101         1.75868       -0.201646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11884347     iterations=     9 aa     -1.08462        0.456840        -2.13056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05285657     iterations=    19 aa     0.949668E-01    -2.52549         1.05205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11884347     iterations=    13 aa      1.90956        -2.08163        -1.43700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01114933     iterations=     9 aa     0.443452E-01     1.14462        -1.45096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14282515     iterations=    14 aa    -0.390651        -1.11470        -2.10821    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.35656780     iterations=    10 aa     0.677642        0.689119       -0.151052    
guidesymopt> BEST orientation guidesym value     -20.35656780     for aa    -0.5025707553         1.075842280         2.051087971     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9878341     RMS=    0.6522615615E-02
guidesymcheck> mean and sd:         0.4786988548        0.3869044553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6668575466        1.6668575466       -3.1954131191
guidesymcheck> mean and sd:         0.4750455591        0.3886789999 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.6668575466        2.2959723019       -3.6442210232
      62        1.7140309512        2.0133324729       -3.7054876961
guidesymcheck> suggest replacing atom       62 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14111 E=     -120.1125959715 steps=   90 RMS= 0.72536E-02                               t=      865.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14112 E=     -118.6600656165 steps=  140 RMS= 0.69157E-02                               t=      865.4
guidesymcheck> new minimum improves the energy from     -119.9878341     to     -120.1125960    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14113 E=    -119.595624692275     steps=  122 RMS= 0.77157E-02 Markov E=    -120.112595971465     t=      865.5
guidesymopt> initial guidesym value for identity orientation=    -19.79965988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38794679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35675652     iterations=    18 aa    -0.655941       -0.829917        0.299029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95304546     iterations=     9 aa     -2.98649       -0.513263        0.129340    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38794679     iterations=    10 aa     0.592781         2.35482        -1.14320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16575120     iterations=    18 aa     -2.42203        -1.72387        0.636472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35675652     iterations=    10 aa    -0.678982       -0.809306        0.246154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00464895     iterations=    15 aa     0.917898        0.883954       -0.972760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92107416     iterations=     7 aa      1.18571         1.36678        0.388482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62816156     iterations=     9 aa      1.75170         2.24315       -0.199715E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92098824     iterations=    10 aa      2.39087        -1.86752        0.804052E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84778124     iterations=    12 aa     0.769429        -2.49984       -0.304945    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74241724     iterations=     7 aa      2.41222        -1.55983         1.53492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35880361     iterations=    13 aa     0.429413        -2.14288       -0.676594    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92098824     iterations=     7 aa     -1.17502        -2.82453       -0.136064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92098824     iterations=    12 aa    -0.203018E-01    0.118988       -0.555891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84778124     iterations=     6 aa    -0.612911        0.524347E-01     1.49167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11957077     iterations=    11 aa    -0.263110       -0.977390        -2.56334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35880361     iterations=    12 aa     -1.02823        0.311425        0.910940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38794679     iterations=    22 aa      1.12107        0.482497         2.07935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84778124     iterations=    19 aa    -0.395828        0.393595        0.136910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35880361     iterations=    15 aa    -0.740415        0.720537        0.449933E-01
guidesymopt> BEST orientation guidesym value     -20.74241724     for aa      2.412223886        -1.559826137         1.534917202     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1125960     RMS=    0.7715658210E-02
guidesymcheck> mean and sd:         0.4184689729        0.3330829409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5426134400        1.5426134400       -3.4429466944
guidesymcheck> mean and sd:         0.4485362567        0.3819634940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7021169229        3.0377910380       -3.6443060602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14114 E=    -120.065955215501     steps=   60 RMS= 0.79428E-02 Markov E=    -120.112595971465     t=      865.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14115 E=    -119.591636270639     steps=   88 RMS= 0.70645E-02 Markov E=    -120.112595971465     t=      865.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14116 E=    -118.861425752090     steps=   76 RMS= 0.63183E-02 Markov E=    -120.112595971465     t=      865.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14117 E=    -120.073063075356     steps=  115 RMS= 0.65307E-02 Markov E=    -120.112595971465     t=      865.7
guidesymopt> initial guidesym value for identity orientation=    -19.78733507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54024260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82090443     iterations=     6 aa      2.46208        -1.70922       -0.666466    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54024260     iterations=    12 aa     0.215470         2.24020        0.869674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13796193     iterations=     9 aa    -0.181419        -2.17415        -2.23667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51016468     iterations=    15 aa     -1.91966       -0.987776       -0.419844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82915429     iterations=    10 aa      1.14264        -1.62753        -1.58303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13796193     iterations=     5 aa     -1.40249       -0.972114         1.07388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78063338     iterations=     9 aa    -0.548335        -1.12156       -0.638499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25730993     iterations=    11 aa      1.52133        -1.02239        0.305317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51016468     iterations=    19 aa     0.801179        0.625871       -0.311492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25730993     iterations=     8 aa      1.34421        -1.23183        0.937818E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85172133     iterations=     9 aa     0.469987        -1.89583         1.37416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10280577     iterations=    10 aa    -0.204429         1.13961        -1.06235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25730993     iterations=     8 aa     0.108276         1.45942        -1.40089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85883837     iterations=     8 aa      1.24844         2.52644         1.12400    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54024260     iterations=    14 aa    -0.874336         2.31496         1.30468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78063338     iterations=    11 aa    -0.384459        -1.17172       -0.399542    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54024260     iterations=    10 aa      1.14498         1.80250        0.340176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85883837     iterations=     7 aa    -0.537851        0.592651       -0.985397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81746744     iterations=     9 aa      1.26889        -1.27042         1.70954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85883837     iterations=    10 aa      2.16336       -0.987397       -0.108672    
guidesymopt> BEST orientation guidesym value     -20.54024260     for aa     0.2154704572         2.240203169        0.8696740065     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0730631     RMS=    0.6530670635E-02
guidesymcheck> mean and sd:         0.4703509106        0.3390477994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6296198702        1.6296198702       -3.5527699320
guidesymcheck> mean and sd:         0.4674725673        0.3294937194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5493207398        2.1608382091       -3.5644446925
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14118 E=    -120.704305092047     steps=   84 RMS= 0.77985E-02 Markov E=    -120.073063075356     t=      865.8
guidesymopt> initial guidesym value for identity orientation=    -20.03579320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78192219    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76988587     iterations=    12 aa    -0.310234        0.977413       -0.830657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83328668     iterations=     8 aa      2.01899         2.04100       -0.408574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25487409     iterations=    13 aa      2.70214         1.66056        -1.05408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32904540     iterations=    20 aa     -1.13477         1.37091        -1.13127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08549011     iterations=     7 aa     0.107900        0.330532E-01     2.94156    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78192219     iterations=    14 aa      1.55673         1.51518        0.197230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76988587     iterations=    11 aa    -0.225902        -2.31016       -0.952219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60896447     iterations=    17 aa      1.13650         2.21321        -1.34520    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78192219     iterations=    22 aa     0.878211        -1.21109         2.81752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49609295     iterations=    14 aa     0.922585        0.243472       -0.548196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49134767     iterations=    13 aa     0.620971        0.730364        0.138574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76988587     iterations=    13 aa    -0.310462        0.977302       -0.830211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32904540     iterations=    10 aa     0.710485         1.77469         1.99664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32904540     iterations=    10 aa     -1.17620         1.31800        -1.07799    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78192219     iterations=    12 aa    -0.958433       -0.260267       -0.614844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49134767     iterations=     9 aa     -2.18853         1.49458        -1.35367    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78192219     iterations=    23 aa    -0.958496       -0.260105       -0.615163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23185630     iterations=    11 aa     -2.02214        0.407069        -1.33038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60896447     iterations=    14 aa    -0.381434         2.15610       -0.705092    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78192219     iterations=    11 aa     0.538175        -1.22403         2.47591    
guidesymopt> BEST orientation guidesym value     -20.78192219     for aa    -0.9584331256       -0.2602670156       -0.6148444722     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7043051     RMS=    0.7798530111E-02
guidesymcheck> mean and sd:         0.4555636153        0.3513000909 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.9245989532        1.9245989532       -2.7144338904
guidesymcheck> mean and sd:         0.4663560252        0.3518782865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0398856481        2.6959855189       -3.8129648492
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14119 E=    -119.959256438833     steps=   79 RMS= 0.67464E-02 Markov E=    -120.704305092047     t=      865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14120 E=    -120.816524600953     steps=   89 RMS= 0.76908E-02 Markov E=    -120.704305092047     t=      865.9
guidesymopt> initial guidesym value for identity orientation=    -20.07725346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80157936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39578505     iterations=    11 aa     0.263692       -0.447768       -0.742331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60883307     iterations=    14 aa     0.405138       -0.930102       -0.592948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13785070     iterations=    17 aa      1.36138       -0.801094E-01    0.904369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13785070     iterations=     9 aa     -1.74126        0.619240        0.350747    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90830397     iterations=    13 aa    -0.433751        0.895503       -0.568214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13785070     iterations=     8 aa     -1.82228        -1.18714         1.53427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54820546     iterations=     6 aa      1.84252       -0.419700        0.709574    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60883307     iterations=     7 aa    -0.278387         2.21177       -0.695841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39578505     iterations=     9 aa     0.147479       -0.522344        -1.24411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60883307     iterations=     9 aa     0.333521       -0.967793       -0.736797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80157936     iterations=    10 aa      1.26152         1.77002        0.417840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52128392     iterations=    19 aa     0.493649        -2.35048         1.03988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52128392     iterations=     6 aa     0.107325        -2.33010        0.887520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60883307     iterations=    12 aa     0.548231         2.30068        -1.06256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54820546     iterations=    14 aa    -0.566969         1.21798       -0.682217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13358613     iterations=     7 aa     -1.83048         1.23982        -1.37436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13785070     iterations=    10 aa    -0.316363         1.96856        -1.11674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13785070     iterations=     8 aa    -0.794686E-01    -1.53100        -1.71566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13160270     iterations=     8 aa     -1.58306        0.347094       -0.610981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54820546     iterations=     9 aa    -0.182153         1.40112        -1.19364    
guidesymopt> BEST orientation guidesym value     -20.90830397     for aa    -0.4337514108        0.8955029883       -0.5682139072     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8165246     RMS=    0.7690848100E-02
guidesymcheck> mean and sd:         0.4333243765        0.3062419665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4147089589        1.4147089589       -3.8312646674
guidesymcheck> mean and sd:         0.4434764705        0.3102266616 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14121 E=    -120.419375596489     steps=   84 RMS= 0.66726E-02 Markov E=    -120.816524600953     t=      866.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14122 E=    -119.742952408416     steps=  125 RMS= 0.71668E-02 Markov E=    -120.816524600953     t=      866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14123 E=    -120.816391165481     steps=   77 RMS= 0.53219E-02 Markov E=    -120.816524600953     t=      866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14124 E=    -120.815741853285     steps=   56 RMS= 0.72846E-02 Markov E=    -120.816391165481     t=      866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14125 E=    -119.690895494179     steps=   91 RMS= 0.60649E-02 Markov E=    -120.815741853285     t=      866.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14126 E=    -119.863294205060     steps=  107 RMS= 0.78923E-02 Markov E=    -120.815741853285     t=      866.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14127 E=    -120.669395245366     steps=  136 RMS= 0.65211E-02 Markov E=    -120.815741853285     t=      866.3
guidesymopt> initial guidesym value for identity orientation=    -20.16243844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33117500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96528006     iterations=    19 aa     0.119977         1.23566       -0.758323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20156399     iterations=     9 aa    -0.819093         2.42336       -0.510023    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55520757     iterations=    11 aa     0.155387         2.35920        0.889499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90876548     iterations=     7 aa      2.10996       -0.390111         2.13626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28271788     iterations=    11 aa      1.29014        0.159544         2.31562    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72705428     iterations=    16 aa    -0.634360        0.661996        0.135274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61991990     iterations=    10 aa     -1.73946         1.18198        0.248603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19999223     iterations=    10 aa     0.313930E-01   -0.540567E-01    -1.92042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55520757     iterations=    12 aa     0.917428         2.06130        0.531631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17840749     iterations=     7 aa     0.931441        0.375415        0.993061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61991990     iterations=     8 aa     0.112094         2.24821       -0.949435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28271788     iterations=     7 aa      1.08415       -0.302726         1.63086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55520757     iterations=    10 aa    -0.356833         2.43346         1.07994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01729203     iterations=     7 aa      1.05712        -1.38466        -1.24891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61991990     iterations=    11 aa     -2.20025        0.210824        0.830189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55520757     iterations=    10 aa     0.120669        -1.09964         1.85024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85394591     iterations=     9 aa     0.379263        -2.96228       -0.708026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10779665     iterations=    11 aa    -0.304087        0.249389        0.880302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28271788     iterations=    18 aa     -1.41128       -0.552548        -2.80569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55520757     iterations=    10 aa      2.20119        0.469940       -0.504562    
guidesymopt> BEST orientation guidesym value     -20.72705428     for aa    -0.6343600997        0.6619964892        0.1352740813     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6693952     RMS=    0.6521097683E-02
guidesymcheck> mean and sd:         0.4511660763        0.3606782727 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.7275446503        1.7275446503       -3.2847164013
      34        1.7533105488        1.7533105488       -3.7743816293
guidesymcheck> suggest replacing atom       34 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14128 E=     -120.4505931935 steps=   78 RMS= 0.56020E-02                               t=      866.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14129 E=     -118.9937834767 steps=   61 RMS= 0.75053E-02                               t=      866.4
guidesymcheck> mean and sd:         0.4620849380        0.3613053825 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9738798453        2.6045462218       -4.0676615840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14130 E=    -120.264877022548     steps=  126 RMS= 0.78960E-02 Markov E=    -120.669395245366     t=      866.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14131 E=    -119.443827761599     steps=  112 RMS= 0.66596E-02 Markov E=    -120.669395245366     t=      866.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14132 E=    -119.984626567671     steps=   77 RMS= 0.70134E-02 Markov E=    -120.669395245366     t=      866.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14133 E=    -120.669426483933     steps=   96 RMS= 0.75610E-02 Markov E=    -120.669395245366     t=      866.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14134 E=    -119.451523166830     steps=  112 RMS= 0.74957E-02 Markov E=    -120.669426483933     t=      866.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14135 E=    -120.119430293088     steps=   75 RMS= 0.74538E-02 Markov E=    -120.669426483933     t=      866.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14136 E=    -120.349822069247     steps=  119 RMS= 0.49397E-02 Markov E=    -120.669426483933     t=      866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14137 E=    -120.442079990918     steps=   91 RMS= 0.48604E-02 Markov E=    -120.669426483933     t=      866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14138 E=    -118.944457122341     steps=   85 RMS= 0.72864E-02 Markov E=    -120.669426483933     t=      867.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14139 E=    -118.721040938785     steps=   92 RMS= 0.75022E-02 Markov E=    -120.669426483933     t=      867.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14140 E=    -120.103867937861     steps=  158 RMS= 0.70475E-02 Markov E=    -120.669426483933     t=      867.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14141 E=    -119.942894213340     steps=  155 RMS= 0.79568E-02 Markov E=    -120.669426483933     t=      867.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14142 E=    -120.662294458960     steps=   80 RMS= 0.64067E-02 Markov E=    -120.669426483933     t=      867.2
guidesymopt> initial guidesym value for identity orientation=    -20.24614051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28226593    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32669281     iterations=     8 aa    -0.787644        -1.62436         1.45682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06174689     iterations=    11 aa     -1.58104        0.105299        -2.52983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24115832     iterations=     9 aa      1.57661       -0.222809       -0.167794E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68956890     iterations=    12 aa      1.29952         1.86020        0.292291    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64626063     iterations=     9 aa     0.612229       -0.813658       -0.160649    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32669281     iterations=    12 aa      1.11637         1.21997         1.05160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24115832     iterations=     8 aa     -1.44119        0.606753       -0.409442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58343017     iterations=    18 aa      1.04408       -0.574139        -2.16180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58343017     iterations=    11 aa     0.592692        0.746010        0.390780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58343017     iterations=    11 aa     0.175880         1.00975         1.30593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64626063     iterations=     8 aa     -2.31912       -0.815992         1.26499    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87252488     iterations=     8 aa      1.58541        -1.57231        0.124357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06174689     iterations=     9 aa    -0.915491       -0.782069        -1.25118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26684237     iterations=     7 aa    -0.661579         3.04457       -0.562021E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58343017     iterations=    12 aa    -0.595657         1.13957         2.45898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68956890     iterations=    16 aa    -0.195536         2.45600        0.963399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22701929     iterations=    16 aa     0.497926         1.11875         1.43344    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58343017     iterations=    14 aa    -0.640191         1.13739         2.51093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64626063     iterations=    12 aa     -2.32823       -0.326606         1.08622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06174689     iterations=    11 aa      1.29648         1.63571       -0.637142    
guidesymopt> BEST orientation guidesym value     -20.87252488     for aa      1.585406976        -1.572309668        0.1243570227     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6622945     RMS=    0.6406747979E-02
guidesymcheck> mean and sd:         0.4328217841        0.3489737727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.1728291660        2.1728291660       -4.1015462074
guidesymcheck> mean and sd:         0.4361957564        0.3560277747 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.5860546214        2.7723228579       -3.2281179517
      34        1.9481812617        2.6530759122       -3.7244759082
guidesymcheck> suggest replacing atom       34 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14143 E=     -120.6706946861 steps=   67 RMS= 0.79980E-02                               t=      867.3
guidesymcheck> suggest replacing atom       12 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14144 E=     -119.1326268937 steps=   87 RMS= 0.68052E-02                               t=      867.3
guidesymcheck> new minimum improves the energy from     -120.6622945     to     -120.6706947    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14145 E=    -120.671782719334     steps=   97 RMS= 0.74565E-02 Markov E=    -120.670694686111     t=      867.4
guidesymopt> initial guidesym value for identity orientation=    -20.29106679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34040851    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69573721     iterations=    25 aa      1.15152         1.13189         2.66432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00807302     iterations=    12 aa    -0.863736        0.187673       -0.408080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89069923     iterations=     6 aa      1.52385       -0.494239        0.230714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16214476     iterations=     5 aa     0.503571       -0.402113        0.836348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06653403     iterations=     9 aa     0.743863         1.47734       -0.864031E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74467138     iterations=     9 aa      2.20479        -1.44166        -1.18730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09763294     iterations=     8 aa     0.281539        -2.73178       -0.711866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69573721     iterations=    12 aa      1.23962        0.688086         2.24509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32849736     iterations=     7 aa      1.49800       -0.536352       -0.284071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26174223     iterations=     9 aa      1.36956       -0.834058        -2.26448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23835790     iterations=     9 aa     -2.14468         1.06714       -0.889998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48062190     iterations=    17 aa    -0.637117        -2.10897        0.599683    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48062190     iterations=    12 aa     0.595791        0.810445        0.330225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13375423     iterations=    16 aa      1.39765         1.29711       -0.275158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07495589     iterations=     8 aa     0.729156         1.10757       -0.434949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21833450     iterations=    11 aa     -1.95632       -0.173695         1.84494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97374593     iterations=    13 aa     0.194947        -1.29548       -0.104833E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74467138     iterations=     9 aa      2.17806        0.712186       -0.397413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98114997     iterations=     8 aa    -0.344946        -1.59226         1.01778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04246887     iterations=    10 aa      1.87466       -0.905777         1.03471    
guidesymopt> BEST orientation guidesym value     -20.74467138     for aa      2.178061419        0.7121861968       -0.3974130044     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6717827     RMS=    0.7456495381E-02
guidesymcheck> mean and sd:         0.5101528153        0.3868378757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4618706664        0.3386612409 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14146 E=    -119.266249644842     steps=   99 RMS= 0.76956E-02 Markov E=    -120.671782719334     t=      867.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14147 E=    -119.888937957480     steps=   88 RMS= 0.76798E-02 Markov E=    -120.671782719334     t=      867.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14148 E=    -120.112903608680     steps=   93 RMS= 0.73579E-02 Markov E=    -120.671782719334     t=      867.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14149 E=    -119.968677088241     steps=  144 RMS= 0.59305E-02 Markov E=    -120.671782719334     t=      867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14150 E=    -120.594078090443     steps=  115 RMS= 0.65836E-02 Markov E=    -120.671782719334     t=      867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14151 E=    -119.847365512556     steps=  134 RMS= 0.64330E-02 Markov E=    -120.671782719334     t=      867.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14152 E=    -119.350608284632     steps=  100 RMS= 0.75957E-02 Markov E=    -120.671782719334     t=      867.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14153 E=    -120.672109864947     steps=   69 RMS= 0.55703E-02 Markov E=    -120.671782719334     t=      867.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14154 E=    -120.671753799448     steps=   61 RMS= 0.54603E-02 Markov E=    -120.672109864947     t=      867.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14155 E=    -118.906119315465     steps=  108 RMS= 0.72287E-02 Markov E=    -120.671753799448     t=      868.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14156 E=    -120.055850663954     steps=   77 RMS= 0.69061E-02 Markov E=    -120.671753799448     t=      868.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14157 E=    -120.367586959055     steps=   79 RMS= 0.79646E-02 Markov E=    -120.671753799448     t=      868.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14158 E=    -119.623454026843     steps=  116 RMS= 0.79474E-02 Markov E=    -120.671753799448     t=      868.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14159 E=    -119.844564059985     steps=  141 RMS= 0.74516E-02 Markov E=    -120.671753799448     t=      868.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14160 E=    -119.824192218162     steps=  142 RMS= 0.61136E-02 Markov E=    -120.671753799448     t=      868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14161 E=    -120.011037180468     steps=  128 RMS= 0.64298E-02 Markov E=    -120.671753799448     t=      868.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14162 E=    -120.211174808398     steps=   67 RMS= 0.71881E-02 Markov E=    -120.671753799448     t=      868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14163 E=    -120.157301481024     steps=  112 RMS= 0.59299E-02 Markov E=    -120.671753799448     t=      868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14164 E=    -120.657651935368     steps=   59 RMS= 0.55893E-02 Markov E=    -120.671753799448     t=      868.6
guidesymopt> initial guidesym value for identity orientation=    -20.17140329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40414315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31676259     iterations=     5 aa     -1.99677       -0.331322         1.91894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08529326     iterations=    11 aa    -0.844346         1.05644       -0.676936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74942078     iterations=    15 aa      1.80188         1.39231       -0.463851E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35775339     iterations=    16 aa    -0.150896        -1.79356         2.12431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16277650     iterations=    16 aa    -0.358823         3.45935        0.689857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10862150     iterations=     7 aa      1.85576        0.230986         1.60693    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74942078     iterations=    14 aa      1.28336         1.90057        0.287305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52011543     iterations=     8 aa     -1.64428        -1.39386       -0.498654E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23547522     iterations=     7 aa     -2.24886        -2.05609       -0.198165    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32359552     iterations=     7 aa     -1.89368         1.62146        -1.74124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22542958     iterations=    16 aa      1.11989         1.08390        -1.35592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16277650     iterations=     6 aa      2.68518        0.332150        0.575468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07870972     iterations=    10 aa    -0.596200         1.69643         1.13768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35775339     iterations=     8 aa     -1.35247        0.440935       -0.771538    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75369918     iterations=     9 aa      1.62075        -1.63826        0.195262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36810174     iterations=     7 aa      1.47831        0.820686        0.916328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52011543     iterations=     7 aa    -0.108431E-01     1.10137         1.51817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40414315     iterations=    10 aa     -3.02877       -0.328138        0.152793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39425267     iterations=     9 aa     0.904271         1.48526         1.31579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74942078     iterations=    28 aa     -3.20052        0.993934         1.30429    
guidesymopt> BEST orientation guidesym value     -20.75369918     for aa      1.620751986        -1.638262982        0.1952617363     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6576519     RMS=    0.5589324756E-02
guidesymcheck> mean and sd:         0.4605398736        0.3598439961 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.9102875607        1.9102875607       -3.5512932138
guidesymcheck> mean and sd:         0.5097028518        0.4367782870 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.9102875607        3.8205751215       -3.5512932138
      12        2.2528763985        3.2032046395       -3.3257696783
guidesymcheck> suggest replacing atom       12 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14165 E=     -120.6599104326 steps=   70 RMS= 0.49900E-02                               t=      868.6
guidesymcheck> suggest replacing atom       34 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14166 E=     -118.9333956036 steps=   51 RMS= 0.54921E-02                               t=      868.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14167 E=    -118.174745842087     steps=  108 RMS= 0.70794E-02 Markov E=    -120.657651935368     t=      868.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14168 E=    -118.472668695590     steps=  139 RMS= 0.58249E-02 Markov E=    -120.657651935368     t=      868.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14169 E=    -119.897954263667     steps=  161 RMS= 0.61220E-02 Markov E=    -120.657651935368     t=      868.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14170 E=    -119.312191277675     steps=  123 RMS= 0.73860E-02 Markov E=    -120.657651935368     t=      869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14171 E=    -120.207529546329     steps=  193 RMS= 0.67814E-02 Markov E=    -120.657651935368     t=      869.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14172 E=    -119.959502137978     steps=   55 RMS= 0.78447E-02 Markov E=    -120.657651935368     t=      869.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14173 E=    -119.402160522253     steps=   97 RMS= 0.78149E-02 Markov E=    -120.657651935368     t=      869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14174 E=    -119.747303866293     steps=   66 RMS= 0.74076E-02 Markov E=    -120.657651935368     t=      869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14175 E=    -119.941117423492     steps=   81 RMS= 0.73750E-02 Markov E=    -120.657651935368     t=      869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14176 E=    -118.800001875061     steps=   59 RMS= 0.73449E-02 Markov E=    -120.657651935368     t=      869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14177 E=    -119.241162598354     steps=   97 RMS= 0.77081E-02 Markov E=    -120.657651935368     t=      869.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14178 E=    -120.297037444740     steps=   66 RMS= 0.75009E-02 Markov E=    -120.657651935368     t=      869.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14179 E=    -120.007406630897     steps=   93 RMS= 0.64832E-02 Markov E=    -120.657651935368     t=      869.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14180 E=    -120.384806323158     steps=  111 RMS= 0.69796E-02 Markov E=    -120.657651935368     t=      869.5
guidesymopt> initial guidesym value for identity orientation=    -20.50199213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65413693    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65413693     iterations=     6 aa      3.19986        0.176002       -0.114428    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65413693     iterations=    12 aa    -0.122783       -0.104337        -3.31867    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97180964     iterations=    14 aa    -0.813839        0.432292        0.856420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44815295     iterations=    18 aa    -0.839517       -0.507593       -0.942521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52303534     iterations=     9 aa     -2.20822        -1.80720        0.746306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33562858     iterations=    10 aa     0.859869        0.343978         2.86880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49345741     iterations=     7 aa    -0.552257         1.43801         1.11741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76814110     iterations=    12 aa      1.59741       -0.294734       -0.197972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38315958     iterations=     8 aa    -0.164291        -1.03612       -0.446063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43509482     iterations=    11 aa      1.15377       -0.784909         2.00024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52303534     iterations=     9 aa     -1.99203         1.67309       -0.128609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64639604     iterations=    12 aa    -0.407576        -1.81680        0.533519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37880685     iterations=     7 aa    -0.640072E-01    -1.58816       -0.660749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49345741     iterations=     6 aa    -0.166830        -1.70541        0.334864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63392483     iterations=    19 aa    -0.640454        -2.74826         1.64703    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97180964     iterations=    18 aa    -0.629489        0.635724        0.294468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39298627     iterations=    24 aa     0.164791        -1.70122       -0.980481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87434096     iterations=    10 aa     -2.35224        0.400422        0.749828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38315958     iterations=     9 aa    -0.690636       -0.898489        -1.34120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52303534     iterations=    15 aa     0.367903        0.825656         3.21298    
guidesymopt> BEST orientation guidesym value     -20.97180964     for aa    -0.6294890844        0.6357240672        0.2944684071     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3848063     RMS=    0.6979560307E-02
guidesymcheck> mean and sd:         0.4878094218        0.3732505730 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4588024395        0.3452072612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9202305925        3.1786500718       -3.8671808580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14181 E=    -119.989284655539     steps=   94 RMS= 0.59348E-02 Markov E=    -120.384806323158     t=      869.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14182 E=    -120.379896880352     steps=   63 RMS= 0.59705E-02 Markov E=    -120.384806323158     t=      869.6
guidesymopt> initial guidesym value for identity orientation=    -20.49833930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90775930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36900768     iterations=     8 aa    -0.565887        -1.79381        -1.54581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80188117     iterations=    10 aa      1.10596         2.03347        0.401426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46939331     iterations=     7 aa     -1.04127       -0.694515        -1.42117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77298571     iterations=    20 aa    -0.709095        -1.74359         1.86467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32439200     iterations=     9 aa      1.66647        0.958913       -0.590270    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90775930     iterations=    14 aa     0.846468E-01     1.12478         1.23714    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98869409     iterations=     9 aa     0.149335         2.33116       -0.750118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36327787     iterations=    13 aa     0.145028        -1.97686       -0.146610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63695997     iterations=    12 aa     -2.13485        0.733289        -1.68695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89497210     iterations=     7 aa      1.56126         1.42888        0.184773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36452089     iterations=     8 aa      1.62522        0.372375        -2.19556    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01231502     iterations=    13 aa     -1.27544        -2.22355        -1.11084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89497210     iterations=    15 aa    -0.690832       -0.779258        0.471080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53821301     iterations=    10 aa     0.296704       -0.508194        -1.00010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63257043     iterations=    14 aa     -1.22119         1.79830       -0.733693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32726116     iterations=    10 aa     -1.83016        0.731179       -0.839540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64558818     iterations=     9 aa     0.117301        0.509742E-01     2.38651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66358049     iterations=    15 aa      1.32393         1.27207        0.915590    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53145604     iterations=     8 aa    -0.705117         1.39509         1.27650    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01231502     iterations=    11 aa      1.63390        -1.56614        0.184220    
guidesymopt> BEST orientation guidesym value     -21.01231502     for aa     -1.275438328        -2.223551981        -1.110843949     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3798969     RMS=    0.5970480519E-02
guidesymcheck> mean and sd:         0.4574994474        0.3396415412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7417581804        1.7417581804       -3.9032467315
guidesymcheck> mean and sd:         0.4806370598        0.3718703875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6160011128        2.1451821174       -3.3453044332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14183 E=    -120.053486037228     steps=   86 RMS= 0.70397E-02 Markov E=    -120.379896880352     t=      869.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14184 E=    -120.375013195455     steps=   69 RMS= 0.76405E-02 Markov E=    -120.379896880352     t=      869.8
guidesymopt> initial guidesym value for identity orientation=    -20.48349022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97620770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31224594     iterations=     8 aa      1.22759        -1.03608        0.162144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48287952     iterations=     9 aa     0.351437        0.348438        -2.67144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87603065     iterations=    10 aa      1.58274         1.62641        0.169366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39688544     iterations=     8 aa      1.42451        -1.44219        -2.35135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81727672     iterations=    11 aa     -1.10713         1.23364        -1.24713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21078371     iterations=     8 aa     0.425858       -0.176547         1.76003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77377328     iterations=    17 aa     0.117865        -2.28455         1.24551    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97620770     iterations=    15 aa     0.807449        -2.12588       -0.301545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37728576     iterations=     8 aa     0.182802E-01     2.51175        -1.63976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54287097     iterations=    15 aa     0.611770        0.989886       -0.243120    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31224594     iterations=    12 aa     -1.62670        -1.35241         2.18128    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02722969     iterations=     8 aa     0.545310         2.29044       -0.912999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97620770     iterations=    10 aa     0.724357        0.927050        -2.39780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41814119     iterations=    19 aa      1.93540        -1.02819         1.07094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97620770     iterations=    11 aa      1.26040        -1.87219       -0.577207E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48257426     iterations=    10 aa     -2.64234        0.571442E-01    0.426947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97620770     iterations=    10 aa    -0.961101        0.151848         1.42537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77377328     iterations=    15 aa      1.12426        0.223742       -0.672086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65808962     iterations=    11 aa     -1.74868         2.48672        0.260338E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97620770     iterations=    13 aa      2.48681        0.763767         1.15903    
guidesymopt> BEST orientation guidesym value     -21.02722969     for aa     0.5453096982         2.290438488       -0.9129992240     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3750132     RMS=    0.7640472789E-02
guidesymcheck> mean and sd:         0.4585016869        0.3679703938 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.1177861013        2.1177861013       -3.8780885445
guidesymcheck> mean and sd:         0.4419438157        0.3358940138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.0125829692        3.4868940550       -2.9679729112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14185 E=    -119.323087913060     steps=  130 RMS= 0.61300E-02 Markov E=    -120.375013195455     t=      869.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14186 E=    -120.348882620595     steps=  102 RMS= 0.71991E-02 Markov E=    -120.375013195455     t=      869.9
guidesymopt> initial guidesym value for identity orientation=    -20.15836815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56140035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45340784     iterations=     7 aa      1.13411        -2.12433       -0.330069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18845679     iterations=     7 aa      1.39263       -0.119961        -1.99031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06084311     iterations=    12 aa     0.999545        -1.39221        0.561778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30040338     iterations=     7 aa    -0.280374        0.141904        0.919430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05738240     iterations=    15 aa    -0.611306        0.908860        -1.70628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35489093     iterations=    27 aa     -1.14472         1.16944        -1.14875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53800934     iterations=    17 aa      1.80850        -1.55703        0.334164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30040338     iterations=     9 aa      2.65585        -1.09583        0.225870    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56140035     iterations=    11 aa    -0.600772        -2.15655        0.603797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20278646     iterations=     8 aa    -0.246785       -0.620281         1.73862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05657374     iterations=    10 aa      1.21333       -0.484235       -0.979253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12828254     iterations=     7 aa      1.14512        -1.07765         1.57745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41980666     iterations=    14 aa    -0.128284        -1.09063         1.54617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30040338     iterations=     8 aa      2.09937        -1.91683        0.828407E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11076999     iterations=     8 aa      1.02427        0.339557        0.830913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20278646     iterations=    15 aa     0.192220       -0.845053         2.87891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18845679     iterations=    10 aa     0.497427         1.02459        0.104971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05738240     iterations=     7 aa    -0.237375         1.25682        -2.41254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42392719     iterations=    26 aa     0.371938        -1.10360        -1.23030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05352221     iterations=    11 aa     -1.40121       -0.916040        0.529568    
guidesymopt> BEST orientation guidesym value     -20.56140035     for aa     0.1477890017        -2.345057529        0.9473691272     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3488826     RMS=    0.7199130412E-02
guidesymcheck> mean and sd:         0.5032629233        0.3509930188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4683432616        0.3071268509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5811679927        2.7344124753       -3.6452325427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14187 E=    -118.120823827373     steps=  159 RMS= 0.70703E-02 Markov E=    -120.348882620595     t=      870.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14188 E=    -120.168161998175     steps=   78 RMS= 0.62653E-02 Markov E=    -120.348882620595     t=      870.1
guidesymopt> initial guidesym value for identity orientation=    -20.11213023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58624198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87212303     iterations=     8 aa     0.839836         1.05511         1.22131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04194583     iterations=    10 aa      2.09250        0.117841         2.10468    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23095346     iterations=    13 aa      2.17128        -1.45183         1.77262    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75055004     iterations=    11 aa     -2.33088        0.139443         1.04890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18661723     iterations=    12 aa     -2.66692         1.28585       -0.983414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50172340     iterations=    16 aa     -2.87411        -1.05613        -1.38068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05311787     iterations=    16 aa     0.781228         1.05454         1.77811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23645451     iterations=    17 aa    -0.163230       -0.219204       -0.766772    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75055004     iterations=    19 aa      1.04465       -0.328715         1.26017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11169279     iterations=    11 aa      1.26074         1.00133         1.28798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11169279     iterations=     7 aa     -1.50433        0.794358       -0.527502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58624198     iterations=     9 aa    -0.611456E-02     1.07393         1.57445    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75055004     iterations=    13 aa     -2.32686        -1.41920         1.51585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96821764     iterations=     6 aa      1.15569       -0.840563       -0.372191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18661723     iterations=    11 aa     0.691854        0.189179        -1.57792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00225058     iterations=     6 aa     0.214386       -0.503130        -2.68337    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75055004     iterations=    14 aa      1.27015         2.06969        -1.21697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11169279     iterations=     7 aa      1.32159        0.861444         1.14338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04194583     iterations=     9 aa     -1.63400        0.750352         1.45955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38613723     iterations=     9 aa      1.57003         1.47124        0.169493    
guidesymopt> BEST orientation guidesym value     -20.75055004     for aa     -2.330876197        0.1394427324         1.048901850     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1681620     RMS=    0.6265272261E-02
guidesymcheck> mean and sd:         0.4846726694        0.4658772222 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.9354926009        1.9354926009       -2.9617984126
      56        2.4691513704        2.4691513704       -3.5663717265
guidesymcheck> suggest replacing atom       56 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14189 E=     -119.2724991379 steps=   40 RMS= 0.76801E-02                               t=      870.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14190 E=     -119.9846478123 steps=   63 RMS= 0.71719E-02                               t=      870.2
guidesymcheck> mean and sd:         0.4569166663        0.4011334144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.9354926009        3.8709852018       -3.5665935754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14191 E=    -120.556810815256     steps=   89 RMS= 0.60681E-02 Markov E=    -120.168161998175     t=      870.3
guidesymopt> initial guidesym value for identity orientation=    -19.91886677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02456520    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24661680     iterations=    12 aa     0.515601         1.03738        -2.06801    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36954620     iterations=    13 aa     -2.10446         1.00482        0.289152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66975332     iterations=    13 aa    -0.155425E-01   -0.420225        0.520873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24661680     iterations=    10 aa     -2.16634        -1.76379        -1.41875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36006192     iterations=    12 aa      1.02932        0.102039        -1.31992    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36954620     iterations=     8 aa     0.617389       -0.550700        0.649473E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87075883     iterations=    13 aa      1.31114        -1.20634        -1.13450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24661680     iterations=    14 aa      1.28426        -1.78909       -0.575232E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24661680     iterations=    13 aa    -0.937800        0.316121         1.05417    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36954620     iterations=    12 aa     -2.45605       -0.285081        0.813554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13686614     iterations=     8 aa    -0.988746       -0.253381       -0.918120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11726887     iterations=     8 aa     0.572408        0.921337       -0.252698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70016671     iterations=     7 aa     -1.50948        -1.15296        0.649032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87075883     iterations=     9 aa      1.59350       -0.507362       -0.492415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02456520     iterations=    12 aa    -0.556870E-01    0.304861E-01    0.163097    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.36954620     iterations=     9 aa     0.941591        0.309746         1.95824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02456520     iterations=    15 aa     0.787534E-02    0.775437E-01    -2.17822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97805503     iterations=     8 aa     -2.03872       -0.343110        -1.59305    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.36954620     iterations=    18 aa     -1.46557         1.79781       -0.157236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79167763     iterations=     7 aa      1.67458         1.46985        -1.50566    
guidesymopt> BEST orientation guidesym value     -20.36954620     for aa     -1.465565658         1.797807066       -0.1572358825     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5568108     RMS=    0.6068100985E-02
guidesymcheck> mean and sd:         0.4918337662        0.3541814612 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5440353484        0.4887412060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.9757250389        4.3001506720       -3.2277672508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14192 E=    -120.075452306494     steps=   69 RMS= 0.60637E-02 Markov E=    -120.556810815256     t=      870.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14193 E=    -120.664178451463     steps=   78 RMS= 0.57036E-02 Markov E=    -120.556810815256     t=      870.4
guidesymopt> initial guidesym value for identity orientation=    -20.04981580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61099773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52267663     iterations=    17 aa    -0.449373        0.808834       -0.402282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52267663     iterations=    20 aa     -1.08559       -0.315328         2.06723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85308840     iterations=     8 aa     -1.87443         2.19634       -0.220716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94709898     iterations=    15 aa      1.79420         2.20533        0.758971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36112050     iterations=     8 aa    -0.954086         1.07723        -2.78347    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61099773     iterations=    10 aa    -0.556114       -0.878230        -1.77498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93895355     iterations=    11 aa     0.804000        0.804910        -1.48706    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84479248     iterations=    10 aa     -2.35551        0.142497       -0.857571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98578852     iterations=     9 aa     -1.42888        0.959561         1.04979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75021929     iterations=     7 aa     0.571103        -1.58453       -0.698877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33219345     iterations=     9 aa    -0.875267         1.18838        -2.65496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04147220     iterations=     8 aa    -0.729606         1.42863        -1.67997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90466642     iterations=     8 aa     -1.66058        0.610689        -2.66224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12720752     iterations=     8 aa     0.384557       -0.368136         2.11966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85308840     iterations=    16 aa     0.172151       -0.260301        -1.34032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33219345     iterations=    13 aa     -1.00642       -0.231240       -0.637232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90614410     iterations=    11 aa    -0.486574        0.910261        -2.45930    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84479248     iterations=    12 aa      1.05354       -0.588158        -2.28358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98578852     iterations=     8 aa     0.403950        -1.47375       -0.347958E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16800060     iterations=    10 aa    -0.323605         2.48603         1.45304    
guidesymopt> BEST orientation guidesym value     -20.84479248     for aa     -2.355505712        0.1424966223       -0.8575710852     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6641785     RMS=    0.5703566864E-02
guidesymcheck> mean and sd:         0.3992721527        0.2814208624 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.2572216243        1.2572216243       -3.5798957622
guidesymcheck> mean and sd:         0.4224566693        0.3213649164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5108366415        2.7680582657       -3.5798957622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14194 E=    -119.548300191439     steps=  131 RMS= 0.61299E-02 Markov E=    -120.664178451463     t=      870.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14195 E=    -120.673611825131     steps=   47 RMS= 0.79554E-02 Markov E=    -120.664178451463     t=      870.5
guidesymopt> initial guidesym value for identity orientation=    -19.99234473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18326572    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54498882     iterations=    10 aa    -0.828217       -0.845476        -2.27699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12883043     iterations=     7 aa      1.36112         1.01306        0.822304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32766605     iterations=    15 aa      1.24376        0.397180        -1.43116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46980474     iterations=    11 aa    -0.750595        0.546730        0.457794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12883043     iterations=     9 aa     0.721971        -1.93254        -1.87725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04816854     iterations=    12 aa      1.16905        -1.08697        0.899000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28759324     iterations=    10 aa      2.34713       -0.297075       -0.916389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97168676     iterations=     9 aa      1.74808         1.10824        0.280443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03319275     iterations=    16 aa      1.01296        -1.07103        -1.69668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46980474     iterations=    12 aa    -0.550030        -2.35466       -0.955808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03955316     iterations=    12 aa    -0.642572       -0.256068         1.45167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46980474     iterations=     7 aa    -0.458585        0.802421       -0.325601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72507926     iterations=     8 aa     0.374450        -1.45285       -0.860887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46980474     iterations=     8 aa      2.43621        0.338478         1.03440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23997124     iterations=    11 aa    -0.419799       -0.947247        0.499831    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12883043     iterations=    13 aa     -1.51013        0.170270       -0.338529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28759324     iterations=    12 aa      2.08187        -1.67993        -1.35156    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76015264     iterations=    20 aa     -2.32506        0.409747E-02   -0.897858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46980474     iterations=    31 aa    -0.677238        0.625958        0.241617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32766605     iterations=    17 aa    -0.449751        -1.92214        0.275374    
guidesymopt> BEST orientation guidesym value     -20.76015264     for aa     -2.325062339        0.4097474258E-02   -0.8978581321     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6736118     RMS=    0.7955422316E-02
guidesymcheck> mean and sd:         0.4087380470        0.2907981672 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4579062468        0.3843192478 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9631392223        2.2355011500       -3.1437701645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14196 E=    -120.076193956543     steps=  168 RMS= 0.75710E-02 Markov E=    -120.673611825131     t=      870.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14197 E=    -121.018314981259     steps=   63 RMS= 0.76538E-02 Markov E=    -120.673611825131     t=      870.7
guidesymopt> initial guidesym value for identity orientation=    -19.92424719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62422877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00580003     iterations=     8 aa     -1.61694        -1.46552         1.10450    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85416859     iterations=    14 aa     -2.17645       -0.586773       -0.614080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11489229     iterations=    11 aa      1.83775       -0.630533        0.527309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91015981     iterations=     9 aa     0.264494        -1.48324         2.50360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11489229     iterations=    10 aa    -0.446829        -2.13392        -1.34532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62422877     iterations=    11 aa     0.982956        0.211705         1.82421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15292176     iterations=     8 aa     -2.08180       -0.104241         1.94009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58495533     iterations=     9 aa      1.07029        0.275592         2.25360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13995382     iterations=    17 aa     0.202143        0.241749        -3.11559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88489874     iterations=    12 aa      1.90370       -0.540771        -1.31644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10906544     iterations=     9 aa      1.84720        0.366144E-01    -2.06075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27661156     iterations=    10 aa     0.850224         2.14335        0.523166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13995382     iterations=    12 aa      2.45151        -1.62496        0.344718E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99480554     iterations=    15 aa    -0.415088        -1.12230       -0.953523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15292176     iterations=    17 aa      2.01728        0.235637         2.10906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08980414     iterations=    24 aa     0.938877         1.62286         1.38473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08980414     iterations=    10 aa     -1.07205         1.31792        -1.55786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62422877     iterations=    13 aa     0.362302E-01     2.43041       -0.811476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04913502     iterations=     8 aa    -0.456877       -0.572150       -0.243251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58495533     iterations=    18 aa      2.58583         1.39310        -1.34590    
guidesymopt> BEST orientation guidesym value     -20.85416859     for aa     -2.176453659       -0.5867734151       -0.6140801844     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0183150     RMS=    0.7653800690E-02
guidesymcheck> mean and sd:         0.4038353099        0.2977719310 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4286781908        0.3395434756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4598333258        2.3276236205       -3.5545833704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14198 E=    -121.021363239427     steps=   74 RMS= 0.73220E-02 Markov E=    -121.018314981259     t=      870.8
guidesymopt> initial guidesym value for identity orientation=    -20.01437117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54261684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30131600     iterations=     8 aa     -1.19408        0.311052         1.44594    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93407188     iterations=    10 aa    -0.341167         1.09084         1.95697    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93407188     iterations=     9 aa     -2.36662        0.215912       -0.948781    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93407188     iterations=    12 aa     -2.26361       -0.341512       -0.711367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99544744     iterations=    11 aa    -0.188326         1.05499        0.459519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39994019     iterations=    23 aa     -2.68311         1.57913         1.42270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10572546     iterations=    17 aa     0.422296        -1.84660        -2.41448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56452949     iterations=    17 aa     -1.39675         1.80412        0.760517E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76898225     iterations=     9 aa     -1.10034       -0.104931        0.143591    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93407188     iterations=    14 aa     0.988514        0.188794        -1.12432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15985406     iterations=     7 aa      3.00215        0.600973        0.129133    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93407188     iterations=     6 aa     0.783701        0.544502       -0.355511    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93407188     iterations=    10 aa     -1.74160        -1.34004       -0.161793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18544836     iterations=    13 aa      1.66344        0.411926        0.355110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54261684     iterations=    17 aa    -0.925710         2.12793       -0.397386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30131600     iterations=     7 aa     0.480139        -1.98733       -0.329628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39994019     iterations=    14 aa     0.869776         2.12011        0.502080    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93407188     iterations=    11 aa      1.07470       -0.788422        -2.57098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93680163     iterations=     6 aa    -0.213159        -1.69573         1.44112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54261684     iterations=     7 aa    -0.187694         2.39490       -0.718913    
guidesymopt> BEST orientation guidesym value     -20.93407188     for aa    -0.3411672901         1.090841944         1.956971282     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0213632     RMS=    0.7321973195E-02
guidesymcheck> mean and sd:         0.4167759486        0.3336482473 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4211256329        1.4211256329       -3.5589810431
guidesymcheck> mean and sd:         0.3952867913        0.3013471457 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14199 E=    -119.480500024572     steps=  123 RMS= 0.64893E-02 Markov E=    -121.021363239427     t=      870.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14200 E=    -121.017774506050     steps=  104 RMS= 0.75927E-02 Markov E=    -121.021363239427     t=      870.9
guidesymopt> initial guidesym value for identity orientation=    -20.06506323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59873690    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59873690     iterations=     8 aa     -1.71224         1.52882        0.266554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18203510     iterations=     8 aa    -0.676781        0.188409        -3.09399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10995118     iterations=    12 aa    -0.688418         1.90496        0.182439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07003924     iterations=     6 aa    -0.566299        -1.20801        0.750801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10179572     iterations=     7 aa     -1.31920        -1.39619        0.886318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00232709     iterations=     9 aa     -2.08808         2.06704       -0.396266E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07003924     iterations=     8 aa    -0.573633         2.09451         1.49886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57943646     iterations=    18 aa     0.603411       -0.601685       -0.498690E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40283793     iterations=    13 aa    -0.967674        0.724824        -2.45257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37021929     iterations=    19 aa     0.501579        -2.21114       -0.524084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37021929     iterations=    12 aa      1.06221        -1.95475       -0.227782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15731329     iterations=     6 aa     -1.13991        -1.32878       -0.711524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57943646     iterations=    16 aa     0.841976         1.14657         3.09999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13790930     iterations=     6 aa     0.472628         1.63040       -0.872882    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59873690     iterations=    17 aa     -1.65661         1.58377        0.231337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40283793     iterations=     8 aa      1.71340         1.45201        0.145034E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15731329     iterations=     7 aa     0.218351         1.42767        0.126405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81205170     iterations=     9 aa     -1.51731        -1.60407         2.31815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19229567     iterations=    16 aa      1.48993        0.953698        0.837578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18203510     iterations=    18 aa      1.64459         2.16588       -0.236954    
guidesymopt> BEST orientation guidesym value     -20.59873690     for aa    -0.5498427732         2.240835460       -0.3585969505     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0177745     RMS=    0.7592686943E-02
guidesymcheck> mean and sd:         0.4642025727        0.3258885096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4791258281        1.4791258281       -3.3310110081
guidesymcheck> mean and sd:         0.4688291053        0.3446101980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14201 E=    -119.969062043341     steps=   66 RMS= 0.61294E-02 Markov E=    -121.017774506050     t=      871.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14202 E=    -120.703585308163     steps=   67 RMS= 0.46034E-02 Markov E=    -121.017774506050     t=      871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14203 E=    -119.623812197700     steps=   80 RMS= 0.73273E-02 Markov E=    -121.017774506050     t=      871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14204 E=    -121.021936283447     steps=   84 RMS= 0.68280E-02 Markov E=    -121.017774506050     t=      871.1
guidesymopt> initial guidesym value for identity orientation=    -20.05100322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59285287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36874030     iterations=    19 aa      1.46862        -2.59794        -1.40663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76228743     iterations=    12 aa      1.82613        -1.05518       -0.658318    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59285287     iterations=    12 aa      1.08699        0.662932         2.79163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34591634     iterations=    11 aa      2.12496         1.85863         1.40607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12903410     iterations=     7 aa     -1.33091        -1.23324        -1.70969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17788920     iterations=     8 aa     -2.09707         2.47568        0.355736E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59285287     iterations=    12 aa    -0.166237       -0.925017        -1.42941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24341623     iterations=    17 aa      2.63349       -0.246415E-01    0.853208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02519042     iterations=     8 aa      1.14012        0.544421        -1.85414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08524979     iterations=     6 aa     0.472427         1.50628         1.81077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88714317     iterations=    13 aa      1.24727        -1.99703        0.526997    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59285287     iterations=    12 aa      1.60444         2.09392        -1.13763    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93550430     iterations=    15 aa     0.429170        0.859005        0.543629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36874030     iterations=    20 aa    -0.525181         1.69943        -3.42071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36874030     iterations=    14 aa      2.34403        0.865786E-01   -0.690041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59285287     iterations=    12 aa     0.809207       -0.384327         1.00977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90921584     iterations=    10 aa     -1.03080         1.54864        -1.94688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58148359     iterations=    13 aa     0.986479        0.324475         2.03458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59285287     iterations=    11 aa      1.06113        0.244510         2.23515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59285287     iterations=    11 aa     0.648972       -0.571105        0.489857    
guidesymopt> BEST orientation guidesym value     -20.93550430     for aa     0.4291700693        0.8590050311        0.5436294590     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0219363     RMS=    0.6827954663E-02
guidesymcheck> mean and sd:         0.4164505950        0.3356321260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6536033104        1.6536033104       -3.5617075138
guidesymcheck> mean and sd:         0.3904135914        0.2883385125 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14205 E=    -121.021462874007     steps=   54 RMS= 0.67580E-02 Markov E=    -121.021936283447     t=      871.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14206 E=    -120.331620182462     steps=   90 RMS= 0.68627E-02 Markov E=    -121.021462874007     t=      871.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14207 E=    -120.789192364423     steps=   52 RMS= 0.62892E-02 Markov E=    -121.021462874007     t=      871.3
guidesymopt> initial guidesym value for identity orientation=    -19.98971735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66766661    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66766661     iterations=    10 aa     0.927550       -0.427296E-01     1.35517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15929724     iterations=     7 aa      2.98974       -0.506582        0.685539E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37283410     iterations=    17 aa      1.37362        0.852207        -2.59963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06673123     iterations=    12 aa     -1.78810        0.815305        -1.30031    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77788536     iterations=    14 aa    -0.560825         1.09022         2.24355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37283410     iterations=    14 aa      1.16732        0.962561        -2.39585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99924332     iterations=     9 aa     -1.86952        0.477787       -0.620831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80597133     iterations=     8 aa    -0.571005       -0.209947         1.25783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18693921     iterations=    14 aa     -1.38870       -0.208618         1.57099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15929724     iterations=    13 aa    -0.110299        0.426040E-01    0.387052    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77788536     iterations=    24 aa     0.540395        0.791330        0.306344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94959871     iterations=     7 aa     -2.89689       -0.725551        0.212832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87563470     iterations=     9 aa      1.31021        -2.04918       -0.857313    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77788536     iterations=    15 aa     -2.23171       -0.433477       -0.676816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18693921     iterations=    10 aa     -1.03940        0.680464        0.330578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66766661     iterations=    11 aa     0.194306       -0.879513        -1.08929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62726409     iterations=    14 aa     -2.41341        -1.50354         1.28580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03891412     iterations=     5 aa    -0.925922       -0.323523         2.65459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07422430     iterations=     8 aa      1.58045       -0.745936         1.81275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62726409     iterations=    22 aa     0.844825       -0.322353         1.16753    
guidesymopt> BEST orientation guidesym value     -20.77788536     for aa     0.5403947959        0.7913297774        0.3063438024     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7891924     RMS=    0.6289173506E-02
guidesymcheck> mean and sd:         0.4501308295        0.3371858644 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4279212322        0.3090874588 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14208 E=    -120.258666341750     steps=   88 RMS= 0.59803E-02 Markov E=    -120.789192364423     t=      871.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14209 E=    -120.697743987803     steps=  161 RMS= 0.73381E-02 Markov E=    -120.789192364423     t=      871.5
guidesymopt> initial guidesym value for identity orientation=    -19.75849364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02858535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75902818     iterations=    13 aa     0.603164         1.30570        -1.01417    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27651531     iterations=    16 aa      1.06339        0.497801         2.68654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85275973     iterations=    18 aa      2.71340       -0.655351       -0.923874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76518459     iterations=     8 aa      1.58140        0.890986       -0.487551    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27651531     iterations=     7 aa     -1.11016         2.04051       -0.543319E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86773433     iterations=     7 aa     0.993899        -1.27098         1.05158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99540299     iterations=     8 aa      1.00774        0.555275        -1.59583    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.27651531     iterations=    15 aa    -0.551111       -0.847657        -2.10468    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.41094308     iterations=    19 aa      1.08678       -0.840032E-01    -1.64890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98420020     iterations=    16 aa      1.73415       -0.198846       -0.831672E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36043703     iterations=    15 aa    -0.776756       -0.975925        -2.71473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88031941     iterations=    15 aa     0.553238         1.69304        -2.32716    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41094308     iterations=     8 aa     -2.27489         1.29515        -1.32296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23913560     iterations=    11 aa    -0.520190         2.48171         1.07389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75902818     iterations=    10 aa     -1.85143       -0.659822E-01     2.26203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01485866     iterations=     9 aa     -1.36627       -0.422727         1.77000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99540299     iterations=     9 aa     -2.23703       -0.816098        -1.14316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98420020     iterations=    13 aa      1.74105        0.184102        0.238142    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.41094308     iterations=    17 aa     -1.67117        -1.41209       -0.140041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36043703     iterations=    17 aa     0.577206         2.46236        -1.00093    
guidesymopt> BEST orientation guidesym value     -20.41094308     for aa     -1.671169863        -1.412085015       -0.1400406092     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6977440     RMS=    0.7338136941E-02
guidesymcheck> mean and sd:         0.4628532439        0.3166908471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4204648306        1.4204648306       -3.2615383480
guidesymcheck> mean and sd:         0.4832629654        0.3494130095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6780220198        2.3988204766       -3.6568133527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14210 E=    -121.006651833407     steps=  157 RMS= 0.54069E-02 Markov E=    -120.697743987803     t=      871.6
guidesymopt> initial guidesym value for identity orientation=    -20.05081657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93077514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71115918     iterations=    11 aa      1.53729        -2.44803        -1.56880    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93077514     iterations=    12 aa     0.415205       -0.862423       -0.470604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11774150     iterations=     9 aa      1.58575        0.341118        -1.95636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10331685     iterations=    12 aa     0.913352         1.74024         2.42281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71115918     iterations=    17 aa     -2.47124         1.68649         1.58879    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93077514     iterations=    16 aa     0.698366       -0.643616        0.226667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13846756     iterations=     9 aa      1.21203       -0.589438         1.59307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00092874     iterations=    11 aa     0.333753        0.574589        -1.53152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78615184     iterations=     8 aa    -0.611556       -0.308230         1.98336    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93077514     iterations=    20 aa    -0.660168         2.13088       -0.448607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56976209     iterations=    23 aa     -1.15248       -0.116737         1.74913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56976209     iterations=    10 aa    -0.207989E-01     1.07451        -1.24772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26276230     iterations=    12 aa     -2.22343         1.21963        -1.66317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11774150     iterations=    18 aa      2.29957       -0.656108         1.82895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08839776     iterations=    18 aa      3.10834        0.236830       -0.723687E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24646639     iterations=    10 aa     -1.76280         1.61991        -1.93684    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93077514     iterations=    14 aa     0.505966       -0.804621       -0.262670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90855199     iterations=     7 aa     0.785757        0.910122        -1.35369    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93077514     iterations=    10 aa    -0.466547        -1.06171        -2.03361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08293376     iterations=    11 aa    -0.114983       -0.479154E-01   -0.338397    
guidesymopt> BEST orientation guidesym value     -20.93077514     for aa     0.6983660279       -0.6436162061        0.2266667721     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0066518     RMS=    0.5406860336E-02
guidesymcheck> mean and sd:         0.4227820871        0.3294408931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4304632180        1.4304632180       -3.3093279316
guidesymcheck> mean and sd:         0.4101561133        0.3109101384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14211 E=    -120.285883724968     steps=   87 RMS= 0.67094E-02 Markov E=    -121.006651833407     t=      871.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14212 E=    -120.509960266976     steps=  117 RMS= 0.59959E-02 Markov E=    -121.006651833407     t=      871.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14213 E=    -119.884486838751     steps=  183 RMS= 0.76131E-02 Markov E=    -121.006651833407     t=      871.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14214 E=    -121.355741751784     steps=   72 RMS= 0.40251E-02 Markov E=    -121.006651833407     t=      871.9
guidesymopt> initial guidesym value for identity orientation=    -20.00870869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07509548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26112301     iterations=     9 aa    -0.694095         1.57121        0.869906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08557040     iterations=    16 aa     -1.28704        -2.94453       -0.530305E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07509548     iterations=    11 aa     0.102695         2.39419       -0.840858    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07509548     iterations=    18 aa     -1.09896        -3.03710         1.39959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62334280     iterations=    11 aa     -2.00225       -0.990427       -0.267761    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26112301     iterations=     7 aa      1.89281        0.515918        -1.66195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43388168     iterations=    15 aa      1.24684        -1.66904       -0.875332E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43388168     iterations=    19 aa     -1.17947        0.921479E-01     1.51200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93322994     iterations=    11 aa     -1.37217         1.72852        0.985417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43388168     iterations=    16 aa     -2.43161        -1.42736        -1.63729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14941854     iterations=    13 aa      1.33543        0.368611       -0.829633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43388168     iterations=    12 aa      1.18523        -1.71386       -0.532971E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62334280     iterations=     9 aa     0.962503        0.124558        -1.06337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61469381     iterations=    15 aa     -1.11576        0.662897E-01    -1.40595    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07509548     iterations=    13 aa     0.722616       -0.536705        0.292992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62334280     iterations=    21 aa     0.322444        -2.42993         1.02287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61469381     iterations=    11 aa      1.27685        -2.72120        -1.61024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98075378     iterations=    10 aa     -2.61834       -0.394186        0.339951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02352014     iterations=     7 aa    -0.442889        0.233470        -2.06100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61469381     iterations=    10 aa     -1.92200         2.01314         1.54919    
guidesymopt> BEST orientation guidesym value     -21.07509548     for aa     0.1026950102         2.394188762       -0.8408575633     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3557418     RMS=    0.4025064649E-02
guidesymcheck> mean and sd:         0.3901776915        0.3023917390 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4064385998        0.3319323769 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4887700448        1.9552881813       -4.0743079921
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14215 E=    -119.370928439989     steps=  106 RMS= 0.61587E-02 Markov E=    -121.355741751784     t=      872.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14216 E=    -118.391852953144     steps=   75 RMS= 0.76645E-02 Markov E=    -121.355741751784     t=      872.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14217 E=    -121.044614553315     steps=   78 RMS= 0.67609E-02 Markov E=    -121.355741751784     t=      872.1
guidesymopt> initial guidesym value for identity orientation=    -20.01052686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12092504    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41705528     iterations=    24 aa    -0.778810        0.482597        0.201509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05476767     iterations=     9 aa      1.05925         1.81039       -0.903499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07659657     iterations=     9 aa     -1.50020        0.996611       -0.163461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00217650     iterations=    23 aa    -0.289679       -0.432262        -2.44709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13648766     iterations=    13 aa      1.17853         1.44231        -1.31847    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12092504     iterations=     7 aa      1.04733        0.910335         2.71202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24660814     iterations=    11 aa     -1.39091        0.575173E-01   -0.142923    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12092504     iterations=    10 aa     0.186073       -0.978924        -1.07063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38367873     iterations=    12 aa     0.620091        -2.15971         1.07066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98275916     iterations=    19 aa      1.21334         1.90298         1.83497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05463041     iterations=     8 aa    -0.847425        0.379824        -1.30620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51957883     iterations=    27 aa      2.25044       -0.754744        -1.16470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98275916     iterations=    18 aa     -1.41157        0.615703E-03    0.639261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29191691     iterations=     8 aa    -0.104735         1.50203         1.43674    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12092504     iterations=    10 aa     -1.98275         1.00282        0.371702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51957883     iterations=    12 aa     -1.13202        0.625692E-01    -1.40657    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12092504     iterations=     7 aa     -1.33434         1.74910       -0.131535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06208894     iterations=    10 aa     0.319396         1.30429         1.70179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51957883     iterations=    11 aa     -1.62758         2.12302         1.51160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51957883     iterations=    11 aa     0.922468         1.93993        0.477060    
guidesymopt> BEST orientation guidesym value     -21.12092504     for aa     -1.334337502         1.749099162       -0.1315352323     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0446146     RMS=    0.6760942087E-02
guidesymcheck> mean and sd:         0.3924211791        0.3295831226 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3797416742        0.3189033656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3459459777        1.4195886227       -3.4893552449
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14218 E=    -119.020978550290     steps=   95 RMS= 0.59261E-02 Markov E=    -121.044614553315     t=      872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14219 E=    -119.345117766938     steps=  110 RMS= 0.78560E-02 Markov E=    -121.044614553315     t=      872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14220 E=    -121.378432883479     steps=   96 RMS= 0.67568E-02 Markov E=    -121.044614553315     t=      872.3
guidesymopt> initial guidesym value for identity orientation=    -19.88964545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95263659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15906539     iterations=     9 aa     -1.29946        0.546581       -0.704155    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95263659     iterations=     9 aa     -2.34872       -0.970641         1.20323    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43443254     iterations=    13 aa      2.12960        -1.27587        -1.35887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18152255     iterations=    12 aa    -0.117029E-01    -1.40371         1.88138    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95263659     iterations=    11 aa     -2.30268        0.238481        0.761953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29552292     iterations=    26 aa     -3.70068        0.366891E-01    -1.12410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94434671     iterations=    13 aa      1.46575       -0.267408        0.613946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08279600     iterations=    10 aa     0.206142        -1.04336        -2.23785    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96156253     iterations=    10 aa     -1.98441       -0.219940       -0.310699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43443254     iterations=     9 aa     0.960549        -1.19738         2.66349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94434671     iterations=     7 aa    -0.658038        -1.79599        -2.09131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00482996     iterations=    14 aa     -2.12190       -0.415948         1.62182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86044685     iterations=    12 aa     -1.17313        0.268371       -0.755069E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92243580     iterations=    14 aa    -0.169168        0.284286        -2.49285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24923957     iterations=     6 aa     -1.31744       -0.686430E-01     1.47663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86048449     iterations=    12 aa     0.808046         2.31919         2.05291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28225555     iterations=    10 aa     -1.63794         2.32756         1.26706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87279159     iterations=     9 aa     0.597644        -2.97192       -0.980540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29922406     iterations=    12 aa    -0.436172        0.917775       -0.355124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43443254     iterations=     9 aa      1.74826         1.16399       -0.153907    
guidesymopt> BEST orientation guidesym value     -20.95263659     for aa    -0.4820317784         2.218021399       -0.6014356045     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3784329     RMS=    0.6756838682E-02
guidesymcheck> mean and sd:         0.4016997691        0.3331803002 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4106434910        1.4106434910       -3.5603476053
guidesymcheck> mean and sd:         0.3987161547        0.3314499946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14221 E=    -120.712752986218     steps=   97 RMS= 0.71768E-02 Markov E=    -121.378432883479     t=      872.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14222 E=    -119.752630161443     steps=  110 RMS= 0.66229E-02 Markov E=    -121.378432883479     t=      872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14223 E=    -119.996788124131     steps=   76 RMS= 0.73460E-02 Markov E=    -121.378432883479     t=      872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14224 E=    -121.368574774917     steps=   89 RMS= 0.70908E-02 Markov E=    -121.378432883479     t=      872.6
guidesymopt> initial guidesym value for identity orientation=    -19.87783857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98597180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98597180     iterations=    10 aa     -2.14935        0.701540        0.539761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24651602     iterations=    10 aa    -0.660187       -0.503347        0.176954E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83022456     iterations=     9 aa     0.101951         1.05827       -0.214634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28569608     iterations=    11 aa      1.37553        -1.74644       -0.268699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29349444     iterations=     8 aa     -1.55013        -2.01574        -1.35150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29349444     iterations=     6 aa     -1.23795       -0.639862         2.49030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42247914     iterations=    12 aa      1.05916       -0.193857        -1.86801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29349444     iterations=    12 aa      1.06820        0.969562        -2.60144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41726763     iterations=    19 aa      2.16176        -1.15349        -1.31699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84188857     iterations=     9 aa    -0.254965       -0.334791        0.676444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19687643     iterations=     9 aa    -0.993627         1.48284         2.20835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50281667     iterations=    11 aa     -1.88474        -1.15008       -0.139545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50281667     iterations=    12 aa     0.447480        0.852537        0.765815    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98597180     iterations=    17 aa     0.565084       -0.747872       -0.214632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93537176     iterations=     7 aa      1.75023         1.38462        -1.37136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83022456     iterations=     8 aa    -0.633352        0.920811         1.04406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08791800     iterations=     7 aa     0.198354        -1.04603        -2.25120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93396897     iterations=    15 aa    -0.436970         3.04891        0.687458E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08791800     iterations=    13 aa    -0.644378        -2.75459         1.25109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24651602     iterations=    17 aa     -3.05742         1.29222         1.26291    
guidesymopt> BEST orientation guidesym value     -20.98597180     for aa     0.5650835281       -0.7478718293       -0.2146322898     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3685748     RMS=    0.7090806571E-02
guidesymcheck> mean and sd:         0.3974709746        0.3387877423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3969599835        0.3328984418 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14225 E=    -120.847485416665     steps=  118 RMS= 0.58004E-02 Markov E=    -121.368574774917     t=      872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14226 E=    -121.037504209572     steps=   76 RMS= 0.66223E-02 Markov E=    -121.368574774917     t=      872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14227 E=    -120.666322749691     steps=   77 RMS= 0.66878E-02 Markov E=    -121.368574774917     t=      872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14228 E=    -119.445220504651     steps=   89 RMS= 0.69658E-02 Markov E=    -121.368574774917     t=      872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14229 E=    -121.368099675143     steps=   78 RMS= 0.68542E-02 Markov E=    -121.368574774917     t=      872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14230 E=    -121.368200088448     steps=   64 RMS= 0.68632E-02 Markov E=    -121.368099675143     t=      872.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14231 E=    -120.744513309522     steps=   66 RMS= 0.77830E-02 Markov E=    -121.368200088448     t=      872.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14232 E=    -119.750444160818     steps=   72 RMS= 0.77590E-02 Markov E=    -121.368200088448     t=      873.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14233 E=    -121.079056062430     steps=  126 RMS= 0.54392E-02 Markov E=    -121.368200088448     t=      873.0
guidesymopt> initial guidesym value for identity orientation=    -19.81982311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37832326    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37832326     iterations=    16 aa    -0.662904E-01    -1.13693         1.45550    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37832326     iterations=    13 aa     0.583169        -1.22461         2.31975    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64268071     iterations=    12 aa     0.194401         2.33596       -0.983911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23827910     iterations=     7 aa     -1.01456       -0.351959         1.85814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95338870     iterations=    11 aa     -1.22255       -0.319356        0.797889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93064602     iterations=     8 aa     -2.06089        -1.96309       -0.330210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85370404     iterations=    13 aa      2.08323        -2.28100       -0.134693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36238883     iterations=    12 aa     -1.28797         2.40949         1.21819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37832326     iterations=     8 aa     -1.07549        0.950021        -2.51543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93064602     iterations=     8 aa    -0.503107        0.129033         2.83166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81466593     iterations=    17 aa     -1.86636        -1.37581       -0.715551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93064602     iterations=    12 aa    -0.200492        0.331099         1.30887    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64268071     iterations=    20 aa      1.10950        0.158391         1.63264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36238883     iterations=    21 aa    -0.932309        0.897618E-01    -1.43735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37832326     iterations=    13 aa    -0.207708        -1.08456         1.22248    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64268071     iterations=     9 aa    -0.371254        -1.15050        -2.03179    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64268071     iterations=    10 aa     -1.98578        -1.85331         1.45610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25483333     iterations=     9 aa     0.145709E-01   -0.955216         1.07262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33371918     iterations=    11 aa     0.367636        -2.10981       -0.599693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33371918     iterations=     8 aa    -0.731520        0.765872        0.163353    
guidesymopt> BEST orientation guidesym value     -20.64268071     for aa     -1.985782062        -1.853309186         1.456100883     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0790561     RMS=    0.5439192519E-02
guidesymcheck> mean and sd:         0.4363257099        0.3122166545 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4496687830        0.3411756599 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14234 E=    -120.038644012811     steps=   88 RMS= 0.68155E-02 Markov E=    -121.079056062430     t=      873.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14235 E=    -119.684480038349     steps=   80 RMS= 0.65768E-02 Markov E=    -121.079056062430     t=      873.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14236 E=    -121.401338154641     steps=   88 RMS= 0.49032E-02 Markov E=    -121.079056062430     t=      873.2
guidesymopt> initial guidesym value for identity orientation=    -19.92117297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86619455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02576153     iterations=     7 aa     0.314850         2.79740        0.445001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42798221     iterations=    13 aa     -3.01529       -0.811352        -1.63577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95872402     iterations=    18 aa     0.700619E-03   -0.671487E-01    -1.87846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95872402     iterations=    13 aa      3.16796        0.322236       -0.607470E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12015498     iterations=    10 aa    -0.650874        -1.36249       -0.499334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22576991     iterations=    11 aa      1.39869        -1.26630        -2.35974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58200725     iterations=    20 aa     -2.99523         1.18992         1.61603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10257365     iterations=    12 aa     0.662630         1.21271       -0.535160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58200725     iterations=    18 aa      1.22550        -1.12300         2.91136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16705728     iterations=    13 aa     -2.15493       -0.320706        -2.38062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02576153     iterations=     8 aa      2.15903        -2.09211       -0.644183    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86619455     iterations=    11 aa     -2.00795        -1.98942         1.50026    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86619455     iterations=    21 aa    -0.886899E-01     2.26862       -0.758611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03920812     iterations=     7 aa     0.835403        0.921894E-01    0.477178    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86619455     iterations=    10 aa     -2.34471       -0.711792E-01    0.963611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85939699     iterations=     7 aa    -0.213742E-01    0.326462        -1.42186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34142090     iterations=     7 aa      1.10571         1.94981        0.579187E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86619455     iterations=    22 aa     0.427482       -0.891639       -0.498476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85939699     iterations=     9 aa      2.89542        0.581493        0.372427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98244561     iterations=    10 aa      1.94834        0.218315        0.438183    
guidesymopt> BEST orientation guidesym value     -20.86619455     for aa    -0.8868986049E-01     2.268615155       -0.7586111175     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4013382     RMS=    0.4903154769E-02
guidesymcheck> mean and sd:         0.4100839835        0.3256304844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6343662230        1.6343662230       -3.5178083833
guidesymcheck> mean and sd:         0.3918422194        0.2894509757 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14237 E=    -119.406958019387     steps=   79 RMS= 0.52137E-02 Markov E=    -121.401338154641     t=      873.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14238 E=    -121.400777761103     steps=   67 RMS= 0.53887E-02 Markov E=    -121.401338154641     t=      873.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14239 E=    -121.400658419468     steps=   66 RMS= 0.71740E-02 Markov E=    -121.400777761103     t=      873.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14240 E=    -119.457907363563     steps=   71 RMS= 0.66747E-02 Markov E=    -121.400658419468     t=      873.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14241 E=    -121.203225048757     steps=  108 RMS= 0.61777E-02 Markov E=    -121.400658419468     t=      873.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14242 E=    -119.964204402476     steps=  106 RMS= 0.69681E-02 Markov E=    -121.400658419468     t=      873.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14243 E=    -119.107689034593     steps=  107 RMS= 0.67399E-02 Markov E=    -121.400658419468     t=      873.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14244 E=    -120.272676269725     steps=  108 RMS= 0.75912E-02 Markov E=    -121.400658419468     t=      873.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14245 E=    -120.111097695270     steps=  134 RMS= 0.62889E-02 Markov E=    -121.400658419468     t=      873.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14246 E=    -118.772971594378     steps=  156 RMS= 0.76045E-02 Markov E=    -121.400658419468     t=      873.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14247 E=    -120.176926734894     steps=   65 RMS= 0.62096E-02 Markov E=    -121.400658419468     t=      873.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14248 E=    -119.538308563883     steps=  106 RMS= 0.68179E-02 Markov E=    -121.400658419468     t=      873.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14249 E=    -120.285971435980     steps=   58 RMS= 0.69570E-02 Markov E=    -121.400658419468     t=      874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14250 E=    -119.458151834593     steps=  125 RMS= 0.70672E-02 Markov E=    -121.400658419468     t=      874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14251 E=    -120.902995724805     steps=   71 RMS= 0.79474E-02 Markov E=    -121.400658419468     t=      874.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14252 E=    -120.104137243937     steps=   77 RMS= 0.55119E-02 Markov E=    -121.400658419468     t=      874.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14253 E=    -120.042991982334     steps=   92 RMS= 0.73761E-02 Markov E=    -121.400658419468     t=      874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14254 E=    -120.862457880869     steps=   86 RMS= 0.53569E-02 Markov E=    -121.400658419468     t=      874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14255 E=    -120.365068307678     steps=   77 RMS= 0.70792E-02 Markov E=    -121.400658419468     t=      874.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14256 E=    -121.370753803976     steps=   89 RMS= 0.57822E-02 Markov E=    -121.400658419468     t=      874.3
guidesymopt> initial guidesym value for identity orientation=    -19.90703626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95771011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47401410     iterations=    15 aa     0.910157        0.257834       -0.752985    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26377390     iterations=    12 aa     -1.41397        -2.01533        -1.60348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55327030     iterations=    12 aa      1.38875         1.60377        0.189787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26377390     iterations=     6 aa     0.728776E-01    -2.09956       -0.937929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38165778     iterations=     7 aa      1.69662         1.46194       -0.321065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26377390     iterations=    18 aa      1.58423        -1.18229        0.203108    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95771011     iterations=    11 aa     -1.01866         1.95932       -0.290970    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26377390     iterations=    18 aa      2.16629        0.375605         1.20050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97052649     iterations=     7 aa      1.71001         2.39527        0.252756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55327030     iterations=    10 aa    -0.221216        -1.07821         1.21474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47401410     iterations=    26 aa     -1.12540        -1.94797        0.398252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74233422     iterations=     7 aa     0.191003         1.02229       -0.358529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55327030     iterations=    13 aa    -0.197732E-01    -1.15121         1.54382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85055105     iterations=     7 aa    -0.331878        0.344490         1.74357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71924805     iterations=    11 aa    -0.375058       -0.553680        -1.04051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00750017     iterations=     8 aa     0.331403        -1.48134        -1.40052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92617817     iterations=    11 aa    -0.169920        0.252693       -0.784115    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95771011     iterations=     8 aa    -0.974909       -0.992634        -2.70642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80100925     iterations=    12 aa    -0.890184        0.161710       -0.937144E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55327030     iterations=    12 aa      2.14801        0.370358       -0.617341    
guidesymopt> BEST orientation guidesym value     -20.95771011     for aa     -1.701268946         1.391622149        0.1642789041     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3707538     RMS=    0.5782192784E-02
guidesymcheck> mean and sd:         0.4019636487        0.3305971781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4119253078        1.4119253078       -3.5462155783
guidesymcheck> mean and sd:         0.3908125450        0.3043524521 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14257 E=    -120.177499424138     steps=   57 RMS= 0.68198E-02 Markov E=    -121.370753803976     t=      874.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14258 E=    -120.549391603932     steps=   83 RMS= 0.61766E-02 Markov E=    -121.370753803976     t=      874.4
guidesymopt> initial guidesym value for identity orientation=    -20.14955422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22008807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56598611     iterations=    15 aa      2.36416        0.364601         1.14010    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97985489     iterations=    10 aa     0.857831E-01    -1.01378        -1.21803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85790390     iterations=     8 aa     0.977810E-01    0.677483        -2.42165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31721650     iterations=    14 aa    -0.171665         1.63329       -0.405887E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22008807     iterations=    11 aa     0.798527E-01   -0.514153E-01     3.06916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25058008     iterations=     6 aa     -1.41922        0.952366       -0.743632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75443871     iterations=    10 aa     0.879810        0.328827       -0.591202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55116187     iterations=     9 aa     -1.09674       -0.204068       -0.476849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15662623     iterations=    17 aa     0.308857       -0.492191        -1.27822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56598611     iterations=    17 aa     -1.80103        -1.92949        -1.44228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18251240     iterations=     9 aa     -1.38197       -0.458742         1.09665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27379234     iterations=    14 aa      1.61732        0.823101        -1.35076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23917981     iterations=     8 aa    -0.242415        -1.17330       -0.712528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12364509     iterations=    16 aa     0.715179        -1.38405       -0.948294    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97985489     iterations=    12 aa     -1.59614         1.50452        0.766384E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85940697     iterations=    20 aa     -1.04362        0.917138        -2.53456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56598611     iterations=    11 aa     -1.18567       -0.916290         2.71517    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97985489     iterations=    16 aa      2.65828         1.42993        -1.50123    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97985489     iterations=     7 aa      1.05998        0.935039E-02     1.52639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55116187     iterations=     8 aa      1.42708         1.49641        0.447066    
guidesymopt> BEST orientation guidesym value     -20.97985489     for aa      1.059983725        0.9350387472E-02     1.526393256     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5493916     RMS=    0.6176604741E-02
guidesymcheck> mean and sd:         0.4370110929        0.3259341356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5239745248        1.5239745248       -3.2354609870
guidesymcheck> mean and sd:         0.4195775538        0.2987730983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14259 E=    -119.799377578031     steps=   77 RMS= 0.77723E-02 Markov E=    -120.549391603932     t=      874.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14260 E=    -120.308019412841     steps=  142 RMS= 0.72295E-02 Markov E=    -120.549391603932     t=      874.6
guidesymopt> initial guidesym value for identity orientation=    -20.06096661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88409995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82891615     iterations=     7 aa     -2.01382         1.46355         1.08374    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69750505     iterations=    11 aa     0.897181        -1.32223        -3.04539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69750505     iterations=    19 aa     -1.39438        -1.68850        0.131873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69750505     iterations=    14 aa     0.903150        -2.34556         1.19950    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98125948     iterations=    16 aa     0.815975       -0.505677        0.436096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69750505     iterations=    17 aa     -2.33802        0.774047        -1.12582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08083950     iterations=    13 aa      2.20617         1.79844       -0.128085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05221090     iterations=     9 aa     0.833352         1.13131       -0.713920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19461706     iterations=    14 aa    -0.325162       -0.270565        0.417413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69750505     iterations=    23 aa     -1.79402        -1.25941       -0.171444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10496308     iterations=    11 aa     0.272837        0.847307         3.14195    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98125948     iterations=    16 aa     -1.77186        -2.30691         1.48503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69750505     iterations=    11 aa      1.08783       -0.238570        -1.78753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69750505     iterations=    10 aa     -1.75280         2.29049        -1.48296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88409995     iterations=    16 aa      1.22635        -1.84513       -0.336957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05221090     iterations=    17 aa     0.180578         1.35759        0.126383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69750505     iterations=    12 aa     -1.00129        -1.97290        0.378793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69750505     iterations=    35 aa    -0.110833        -2.31665        0.825856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88409995     iterations=     7 aa    -0.872742        0.391882        0.481371    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10502172     iterations=    10 aa    -0.689104        -1.92111         1.95496    
guidesymopt> BEST orientation guidesym value     -20.98125948     for aa     -1.771859720        -2.306908958         1.485030810     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3080194     RMS=    0.7229456027E-02
guidesymcheck> mean and sd:         0.4199609564        0.3482029531 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.5057384661        1.5057384661       -3.1661562452
      41        1.8009511983        1.8009511983       -3.1318281744
guidesymcheck> suggest replacing atom       41 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14261 E=     -120.2517352013 steps=   82 RMS= 0.68478E-02                               t=      874.7
guidesymcheck> suggest replacing atom       29 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14262 E=     -120.0216917282 steps=   82 RMS= 0.63896E-02                               t=      874.7
guidesymcheck> mean and sd:         0.4136500956        0.3238910167 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14263 E=    -118.746080086568     steps=   82 RMS= 0.60522E-02 Markov E=    -120.308019412841     t=      874.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14264 E=    -120.067403536277     steps=   75 RMS= 0.53302E-02 Markov E=    -120.308019412841     t=      874.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14265 E=    -120.270968070601     steps=   77 RMS= 0.74356E-02 Markov E=    -120.308019412841     t=      874.9
guidesymopt> initial guidesym value for identity orientation=    -20.05797085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54720431    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99700443     iterations=    19 aa    -0.680144        -1.05752        -2.39956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18033578     iterations=     8 aa     0.524910        0.907221         1.95178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60326337     iterations=    23 aa    -0.348276        0.894686       -0.956667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60326337     iterations=    30 aa      2.35281        0.444777        0.907068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60326337     iterations=    12 aa     0.400094        -2.30306       -0.760421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30481034     iterations=    14 aa    -0.138475        0.192075E-01    -2.59729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99300534     iterations=     8 aa      2.01241       -0.986856       -0.325210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17726948     iterations=     8 aa     0.191068       -0.551935        -1.81336    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99700443     iterations=    20 aa    -0.819454        -1.03309        -2.56588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30481034     iterations=    11 aa      1.64397         2.55621       -0.255896E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30481034     iterations=    10 aa     0.152137E-01   -0.107953         1.09593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17726948     iterations=    13 aa      1.49695         2.75611       -0.794816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09262502     iterations=     7 aa    -0.262327E-01    -1.43820       -0.535208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55611441     iterations=    10 aa     -1.40880        -1.65061        0.215942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16939427     iterations=    12 aa      2.41581       -0.781512       -0.756266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18561012     iterations=     9 aa    -0.914558       -0.619769        0.223722    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99700443     iterations=     5 aa     0.924972       -0.314092        0.899436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14394954     iterations=    21 aa      2.50000       -0.802984E-01    -2.25055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44309906     iterations=    15 aa     -1.11156       -0.120900        -1.11588    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99700443     iterations=     9 aa      1.10244        0.466724         2.20665    
guidesymopt> BEST orientation guidesym value     -20.99700443     for aa    -0.6801440158        -1.057519815        -2.399556433     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2709681     RMS=    0.7435597421E-02
guidesymcheck> mean and sd:         0.4227873533        0.3517211342 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4238700357        0.3697573342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9081108996        2.8386755249       -3.3818094071
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14266 E=    -119.740705515987     steps=  131 RMS= 0.68505E-02 Markov E=    -120.270968070601     t=      875.0
guidesymopt> initial guidesym value for identity orientation=    -20.03975522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31594611    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60774709     iterations=    16 aa     0.316354        -1.15472         2.01195    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16712218     iterations=    11 aa    -0.897495       -0.951328        -2.77240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77229423     iterations=    15 aa     -1.95154         1.98396        -1.35074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12476488     iterations=    25 aa     -1.27236        -1.37107         1.39287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60774709     iterations=    15 aa      1.95585        0.956712       -0.309937    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16712218     iterations=     8 aa     0.924516       -0.159083         1.16938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77229423     iterations=    21 aa     -2.18687         1.48824        -1.24550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12682362     iterations=    13 aa     0.450024        -1.49512        0.607462    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05504791     iterations=     8 aa     -2.16121        -2.27461       -0.671774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60774709     iterations=    13 aa      2.29976       -0.724752        -1.10374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94369640     iterations=     8 aa     -1.56865       -0.375114       -0.840218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77229423     iterations=    13 aa     -2.38309        0.449071       -0.929436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89622264     iterations=    10 aa    -0.684340        0.584160         2.03481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77229423     iterations=    16 aa     -2.24538       -0.477103       -0.547315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12682362     iterations=     8 aa    -0.867054         1.46162        0.955655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14374379     iterations=    12 aa     -1.46999         2.44881       -0.138219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22718065     iterations=    12 aa    -0.827813        -1.86480         2.69164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70499420     iterations=     8 aa     -1.02305        0.795493E-01     1.09474    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16712218     iterations=    22 aa     -1.40035         1.77786       -0.112032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05001562     iterations=    12 aa     0.949323         1.50479        -1.21966    
guidesymopt> BEST orientation guidesym value     -21.16712218     for aa     0.9245161673       -0.1590830533         1.169380471     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7407055     RMS=    0.6850544155E-02
guidesymcheck> mean and sd:         0.3982199603        0.3367932232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4225754059        1.4225754059       -3.5702399559
guidesymcheck> mean and sd:         0.3761405743        0.3391460800 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.4785650991        2.6607895522       -3.2051752589
      12        1.9533663950        3.3759418009       -3.5702399559
guidesymcheck> suggest replacing atom       12 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14267 E=     -119.6095938367 steps=  113 RMS= 0.69248E-02                               t=      875.1
guidesymcheck> suggest replacing atom       41 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14268 E=     -119.1734370501 steps=   60 RMS= 0.71174E-02                               t=      875.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14269 E=    -119.493331862127     steps=  105 RMS= 0.56089E-02 Markov E=    -119.740705515987     t=      875.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14270 E=    -119.239995389960     steps=  136 RMS= 0.73899E-02 Markov E=    -119.740705515987     t=      875.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14271 E=    -119.732548510343     steps=   82 RMS= 0.76201E-02 Markov E=    -119.740705515987     t=      875.3
guidesymopt> initial guidesym value for identity orientation=    -19.92164395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06701477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90230538     iterations=     7 aa    -0.868715         1.46318       -0.765250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60956727     iterations=     9 aa      2.31227        0.392581        0.931160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07107451     iterations=     6 aa     0.803344        -1.43604        -1.46132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44458410     iterations=    25 aa    -0.428732       -0.899629        0.708354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88140178     iterations=    13 aa    -0.539915        -1.47001        0.843163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44458410     iterations=    12 aa    -0.490221       -0.858402        0.572494    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06701477     iterations=    13 aa     -2.37158       -0.502153        0.975683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94236921     iterations=     8 aa      1.50297         1.53408         1.63460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60956727     iterations=     9 aa      1.99730         1.75135         1.37650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41967943     iterations=    15 aa     0.700884        0.673198       -0.180689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41967943     iterations=    10 aa    -0.699553E-01     1.06436         1.41275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07107451     iterations=     9 aa     -1.48663        -1.03970         1.10999    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06701477     iterations=    13 aa     -1.15197         1.91937       -0.323650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41967943     iterations=    26 aa     0.397673        0.899276        0.535105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06619513     iterations=    14 aa      3.00309        -1.04349       -0.186651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01066574     iterations=     7 aa     0.285620        0.457571E-01     1.76016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11492741     iterations=    17 aa     -1.96100       -0.395092        -1.85744    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06701477     iterations=    15 aa      1.04776        0.316914         1.88670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09804942     iterations=    11 aa    -0.836118        -2.32009       -0.868165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60956727     iterations=     7 aa      2.28200       -0.128101E-01    0.756801    
guidesymopt> BEST orientation guidesym value     -21.06701477     for aa     -1.151969055         1.919368678       -0.3236502506     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7325485     RMS=    0.7620149764E-02
guidesymcheck> mean and sd:         0.3807996027        0.3320553192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7978947598        1.7978947598       -3.4851583966
guidesymcheck> mean and sd:         0.3844928079        0.3312906475 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4882490678        1.8563874238       -3.0638757808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14272 E=    -119.673897323734     steps=   62 RMS= 0.69297E-02 Markov E=    -119.732548510343     t=      875.3
guidesymopt> initial guidesym value for identity orientation=    -19.97103875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20938829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05413749     iterations=    16 aa     -1.31747        -1.35288         1.36621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87426449     iterations=    15 aa     0.383543         2.57794       -0.178482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90873498     iterations=     7 aa      2.60984       -0.819324        0.259534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54264187     iterations=    16 aa     -1.01476       -0.116217        -1.13490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54264187     iterations=    11 aa     -1.07197        0.660069        -2.31481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54264187     iterations=    14 aa     -1.16788         2.31117         1.30390    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20938829     iterations=    10 aa      3.06425         1.09938        -1.43503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11177341     iterations=    19 aa    -0.496591         1.48924        0.641391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54264187     iterations=    17 aa      1.87756         1.12406       -0.218811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49963194     iterations=    13 aa    -0.589446         1.08096         2.27210    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20938829     iterations=    12 aa      1.44185         2.26014        -1.31319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11177341     iterations=    15 aa     -1.86921        0.625982         1.98533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87426449     iterations=     8 aa    -0.704548       -0.242715        -2.58912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90873498     iterations=    12 aa      2.50113        -1.07675        0.201258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54264187     iterations=    12 aa    -0.402845         2.38318         1.06500    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95862474     iterations=     9 aa     0.294956        -1.96073        -1.34845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91497364     iterations=    10 aa     0.490098        0.121169E-01     1.25446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54264187     iterations=     9 aa      2.21179        0.407106       -0.613505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11177341     iterations=     9 aa     0.441949         1.47912       -0.329254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90873498     iterations=    13 aa     -1.91963        -2.35818       -0.672931    
guidesymopt> BEST orientation guidesym value     -21.20938829     for aa      1.441853914         2.260135284        -1.313190053     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6738973     RMS=    0.6929706587E-02
guidesymcheck> mean and sd:         0.3687307759        0.3507530936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9448328911        1.9448328911       -3.5772528699
guidesymcheck> mean and sd:         0.3659003387        0.3319870215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14273 E=    -119.911346880602     steps=   93 RMS= 0.64717E-02 Markov E=    -119.673897323734     t=      875.4
guidesymopt> initial guidesym value for identity orientation=    -20.16253916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74471443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14919301     iterations=    10 aa     -1.10987         2.52569       -0.542184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74471443     iterations=    12 aa    -0.306801        -1.00086        0.943292    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74471443     iterations=     8 aa      1.32808         1.68119        0.171349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23686389     iterations=     9 aa     0.777247        -1.68678       -0.934825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63933703     iterations=    11 aa     0.140987        -2.32090        0.836807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72070737     iterations=    11 aa     -1.04247       -0.848968         2.48511    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09888346     iterations=    12 aa     -2.02543        0.925760        0.347518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63933703     iterations=    11 aa     -2.37174        0.764252E-01   -0.953972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13441001     iterations=    12 aa     0.511802        0.393116       -0.282729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22095976     iterations=     9 aa     -1.95597        -1.43288        0.559804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95687491     iterations=    15 aa     -2.40362        -1.92592        0.461897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72070737     iterations=    19 aa     0.698387         1.15911        -2.50730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14919301     iterations=    10 aa     -1.03664         2.56620       -0.557826    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23686389     iterations=     9 aa     0.272015        -1.95455        -1.32632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34398467     iterations=    13 aa    -0.863797        -1.39961       -0.726631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22883034     iterations=     7 aa     0.950276         1.45217        -1.22686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39268454     iterations=    13 aa     -2.20737       -0.254108       -0.514068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72070737     iterations=    10 aa      2.14220       -0.547395        0.520297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72070737     iterations=    19 aa     -1.01430        0.157987         1.01378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14947548     iterations=     9 aa    -0.377498         2.02514        -1.67111    
guidesymopt> BEST orientation guidesym value     -21.09888346     for aa     -2.025432894        0.9257595660        0.3475179065     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9113469     RMS=    0.6471730072E-02
guidesymcheck> mean and sd:         0.4049923736        0.4142502055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.3602891731        2.3602891731       -3.4912374049
guidesymcheck> mean and sd:         0.3990891039        0.4022667284 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.5359031921        3.7159844858       -2.8748806522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14274 E=    -120.021737479761     steps=   99 RMS= 0.74184E-02 Markov E=    -119.911346880602     t=      875.5
guidesymopt> initial guidesym value for identity orientation=    -20.01385784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31962622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09036403     iterations=     8 aa      2.06040        -1.09904       -0.264427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29032079     iterations=     9 aa     0.123931        -2.36824        0.799387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06133685     iterations=     8 aa    -0.985819         1.53365        -1.71104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06903637     iterations=    14 aa      1.31995         1.03794        0.274556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20285312     iterations=     9 aa     0.578643E-01    -1.66098        0.160912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08605185     iterations=     7 aa    -0.633043       -0.225453        -2.68358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08875554     iterations=     8 aa     -1.09228        -1.75314       -0.524469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.31962622     iterations=    10 aa     -1.38354         2.75854        0.265917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03165738     iterations=    13 aa     -1.76393        0.597858       -0.696332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06133685     iterations=    13 aa      1.60510       -0.304217       -0.472951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03977382     iterations=    12 aa    -0.299098        -1.17296         1.91047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79002975     iterations=    12 aa     -1.37443        -1.49995        -1.75969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29032079     iterations=    14 aa     0.993839        0.729580E-01    -1.44696    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.36417184     iterations=    11 aa     0.436827       -0.666951        0.347941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03977382     iterations=    10 aa    -0.793144E-01     2.57107         1.38688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79827650     iterations=    18 aa     0.604917         1.19323        -1.57001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08605185     iterations=    11 aa     0.139412       -0.463048        0.281481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06903637     iterations=    10 aa    -0.199007         2.00785         1.68955    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98007998     iterations=    10 aa    -0.960281        -1.14099        -2.69638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35345815     iterations=     8 aa    -0.206452        -2.35707       -0.926404    
guidesymopt> BEST orientation guidesym value     -20.98007998     for aa    -0.9602805759        -1.140991183        -2.696381059     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0217375     RMS=    0.7418439126E-02
guidesymcheck> mean and sd:         0.3928977723        0.3374376905 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.4213498786        1.4213498786       -3.7866953724
       7        1.7063890391        1.7063890391       -3.0107864676
guidesymcheck> suggest replacing atom        7 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14275 E=     -119.2523262799 steps=   50 RMS= 0.70858E-02                               t=      875.6
guidesymcheck> suggest replacing atom        6 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14276 E=     -119.8658808732 steps=  121 RMS= 0.78530E-02                               t=      875.6
guidesymcheck> mean and sd:         0.3907955885        0.3417007979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7723011387        1.8671493889       -3.3145505234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14277 E=    -119.706051848668     steps=  106 RMS= 0.68716E-02 Markov E=    -120.021737479761     t=      875.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14278 E=    -120.025232494219     steps=   69 RMS= 0.65367E-02 Markov E=    -120.021737479761     t=      875.7
guidesymopt> initial guidesym value for identity orientation=    -19.95938530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26016843    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98950545     iterations=    15 aa      1.01165         1.11512         2.73473    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98950545     iterations=    10 aa      1.28713         2.24958        -1.39673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83056835     iterations=     9 aa     0.494964        -1.79837        0.291569E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06895986     iterations=     6 aa     -1.52762        0.598568E-01   -0.842474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10733643     iterations=     7 aa    -0.234397E-01     1.10824        -2.37364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83827685     iterations=    11 aa     -1.29367         2.89265       -0.338983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50259165     iterations=     9 aa     0.343128        -1.19634         1.83827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05119768     iterations=    12 aa     -1.21255       -0.386401        -2.02147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17927007     iterations=    15 aa      1.71687       -0.626408        0.275149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50259165     iterations=    13 aa     0.572252         2.06507        0.575763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26016843     iterations=    10 aa      1.21902         2.73910        0.129931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03278646     iterations=    13 aa     0.772462        0.539743         1.10358    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98950545     iterations=    15 aa      1.13519        0.304208         1.78157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08269607     iterations=    20 aa    -0.520435        -1.95826       -0.170267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04466660     iterations=    11 aa     0.708358       -0.963975E-01    -1.25543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08269607     iterations=     9 aa    -0.364236        -1.98973       -0.706944E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06895986     iterations=    12 aa     0.932845         1.45843        0.776858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17927007     iterations=     7 aa    -0.495211        -2.15873        -1.63666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04466660     iterations=    11 aa     0.572547        0.341452        0.375017E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09913651     iterations=    16 aa    -0.665596E-02     1.81856         2.27280    
guidesymopt> BEST orientation guidesym value     -20.98950545     for aa      1.135189133        0.3042083107         1.781573508     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0252325     RMS=    0.6536666322E-02
guidesymcheck> mean and sd:         0.3974945038        0.3413962865 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8324788794        1.8324788794       -3.7786790433
guidesymcheck> mean and sd:         0.3892910592        0.3322667453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6151489014        2.9505261475       -3.8409554295
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14279 E=    -119.293172678033     steps=   93 RMS= 0.79309E-02 Markov E=    -120.025232494219     t=      875.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14280 E=    -119.230175223162     steps=   80 RMS= 0.65575E-02 Markov E=    -120.025232494219     t=      875.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14281 E=    -120.006014271237     steps=   72 RMS= 0.71369E-02 Markov E=    -120.025232494219     t=      875.9
guidesymopt> initial guidesym value for identity orientation=    -19.99389608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51972362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83182992     iterations=    14 aa     -1.96113        0.923742        0.359941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21163292     iterations=     9 aa      1.46589       -0.235823         1.85577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26745879     iterations=    19 aa      2.90251        0.657288       -0.104694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05585386     iterations=     9 aa     -1.59884        -1.45444       -0.850691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10760761     iterations=    14 aa     -1.73736        0.468315       -0.563915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51972362     iterations=    12 aa    -0.555946        0.763315       -0.188566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19131598     iterations=     8 aa     0.696646       -0.124020        -1.30368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51972362     iterations=    19 aa     -1.10174       -0.238624         1.92129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98723603     iterations=    10 aa     0.169227         1.27908        0.254212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00860029     iterations=     9 aa      2.06210       -0.530332         1.09393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21163292     iterations=    12 aa    -0.564502        -1.22128        -1.28837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08123594     iterations=    15 aa     -1.48091        -1.97638        0.583230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89388600     iterations=    13 aa     0.142173        0.180470        0.667074    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83182992     iterations=    13 aa     -2.26353       -0.987331         1.23162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10760761     iterations=     8 aa      1.27203       -0.721214        -1.06587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08123594     iterations=     7 aa     -1.84764         1.88165       -0.928452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10760761     iterations=    13 aa     0.947656         1.15907         1.25082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51972362     iterations=    12 aa     -1.11091       -0.332138         2.05723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04465624     iterations=     8 aa     0.843759        0.282040         1.19789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26745879     iterations=    13 aa    -0.674005E-01   -0.175999         1.15194    
guidesymopt> BEST orientation guidesym value     -20.83182992     for aa     -2.263527792       -0.9873307607         1.231624965     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0060143     RMS=    0.7136890767E-02
guidesymcheck> mean and sd:         0.4009506789        0.3225077081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5593975197        1.5593975197       -3.8142834904
guidesymcheck> mean and sd:         0.4195829873        0.3780657843 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.6287966110        3.1881941307       -3.8142834904
      12        2.0639668301        2.3965386309       -3.7599502830
guidesymcheck> suggest replacing atom       12 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14282 E=     -119.5321377880 steps=  180 RMS= 0.75114E-02                               t=      876.1
guidesymcheck> suggest replacing atom        6 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14283 E=     -120.0070534246 steps=   37 RMS= 0.50593E-02                               t=      876.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14284 E=    -118.619448677953     steps=   82 RMS= 0.76368E-02 Markov E=    -120.006014271237     t=      876.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14285 E=    -119.049696045075     steps=   79 RMS= 0.55098E-02 Markov E=    -120.006014271237     t=      876.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14286 E=    -118.334771907174     steps=  122 RMS= 0.62912E-02 Markov E=    -120.006014271237     t=      876.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14287 E=    -119.981291686384     steps=   75 RMS= 0.79645E-02 Markov E=    -120.006014271237     t=      876.3
guidesymopt> initial guidesym value for identity orientation=    -19.96661585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26250918    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99826406     iterations=    11 aa     0.536274         1.74145         1.18529    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34632463     iterations=    19 aa    -0.942442        -2.31790        -1.12099    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53517051     iterations=     7 aa    -0.676387       -0.748225        0.279803E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95610803     iterations=     8 aa     0.392939         1.68723         1.96662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05868467     iterations=    14 aa    -0.185097E-01    -1.54169       -0.140975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15096980     iterations=    22 aa     0.591341        -1.07339        0.290685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08619449     iterations=     5 aa    -0.356751       -0.257854       -0.771758E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15096980     iterations=    15 aa    -0.331753         1.89858       -0.219927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99826406     iterations=     7 aa      1.36545        -1.63526        -1.87522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12190321     iterations=     5 aa      1.99220         2.29380       -0.672174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17009827     iterations=    14 aa    -0.112013       -0.117062       -0.158471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34632463     iterations=    12 aa     -1.14459        -2.27534        -1.18257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85849160     iterations=    11 aa    -0.358707         1.08690        0.883040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26250918     iterations=    12 aa     0.670615        0.130505       -0.498828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83699282     iterations=     9 aa     0.413236        -2.53580        0.380133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26250918     iterations=    19 aa     0.386023        -1.03558        -3.13122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34632463     iterations=    11 aa     0.225538         1.04378        -1.72141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15906009     iterations=    10 aa      2.31875         1.07408        -1.79934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39615597     iterations=    18 aa     0.873122        0.326632       -0.722754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26250918     iterations=    14 aa     0.444911        -2.76081        0.941030    
guidesymopt> BEST orientation guidesym value     -20.53517051     for aa    -0.6763866722       -0.7482254336        0.2798031066E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9812917     RMS=    0.7964485572E-02
guidesymcheck> mean and sd:         0.4644906037        0.3467277172 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7884871204        1.7884871204       -3.0023189216
guidesymcheck> mean and sd:         0.4795549597        0.3708557381 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6564154330        2.8507099123       -3.6004523743
       6        1.8567360047        2.5413886113       -3.6433063247
guidesymcheck> suggest replacing atom        6 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14288 E=     -118.8711783469 steps=   95 RMS= 0.70972E-02                               t=      876.4
guidesymcheck> suggest replacing atom       28 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14289 E=     -119.9762742724 steps=   53 RMS= 0.78144E-02                               t=      876.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14290 E=    -120.096216082616     steps=  123 RMS= 0.66810E-02 Markov E=    -119.981291686384     t=      876.5
guidesymopt> initial guidesym value for identity orientation=    -20.25612413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45174603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19101989     iterations=    12 aa     0.914579        -1.30503        0.846450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05257276     iterations=     8 aa     0.103731        -1.04456        0.475697    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54918818     iterations=    20 aa      2.16741        0.272685       -0.887942    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72771822     iterations=    14 aa     0.300750        0.838399        0.687158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19101989     iterations=    13 aa      1.75074       -0.605134         1.76866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09554567     iterations=     9 aa      1.34385        -1.80192        -1.00711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56632838     iterations=    23 aa    -0.833534       -0.526876       -0.440116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42081174     iterations=     8 aa    -0.181433         2.75341       -0.476531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59400660     iterations=    22 aa    -0.909764        0.284004        0.594767    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86314863     iterations=    14 aa    -0.448200        -1.09262        -2.11853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42081174     iterations=    10 aa     0.546302        0.322141         2.45559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10870354     iterations=     6 aa      1.23879        -1.26847        -1.34473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72771822     iterations=    18 aa     0.673447        0.559611       -0.309622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42081174     iterations=    10 aa    -0.359503       -0.577840        -2.72904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45174603     iterations=     8 aa     0.865858E-01   -0.127716         2.20623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56632838     iterations=     9 aa     0.895093E-01    -1.09217         1.54756    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86314863     iterations=     8 aa     -1.37946         1.70954       -0.109938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96151943     iterations=    10 aa    -0.945723         1.97828        -1.54712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09444320     iterations=     9 aa    -0.595687        0.330251        -2.35131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10870354     iterations=    10 aa     -1.51233        0.463287       -0.608837    
guidesymopt> BEST orientation guidesym value     -20.86314863     for aa    -0.4481999404        -1.092623750        -2.118534125     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0962161     RMS=    0.6681045984E-02
guidesymcheck> mean and sd:         0.3892167408        0.2424647266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.1272351593        1.1272351593       -3.0948707449
guidesymcheck> mean and sd:         0.4203144575        0.2952938238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3702302709        1.7674102963       -3.0141271530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14291 E=    -119.965678485484     steps=   85 RMS= 0.41360E-02 Markov E=    -120.096216082616     t=      876.6
guidesymopt> initial guidesym value for identity orientation=    -20.21589716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31341802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65022489     iterations=    21 aa     -1.79673        -1.33501       -0.232119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19510420     iterations=    12 aa    -0.416822         1.15036        0.850553    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65022489     iterations=     7 aa     0.362367        -2.37404        0.902152    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84365745     iterations=     7 aa    -0.611474E-01    -1.10251        -1.58226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93092784     iterations=    10 aa    -0.587983         1.38065        -2.52188    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84365745     iterations=     9 aa     0.798752       -0.571620        0.249739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17203157     iterations=     7 aa      1.51230        -1.04452         1.39998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25505523     iterations=     9 aa      1.56201       -0.346595       -0.427430    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84365745     iterations=     8 aa     -1.29974         1.73621       -0.196825    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17203157     iterations=    13 aa     -1.72938       -0.874130        -1.64966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65022489     iterations=    10 aa     -2.42922        0.672988        -1.11567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65022489     iterations=    15 aa     0.503708        0.765005        0.254278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65022489     iterations=    24 aa     -2.32255       -0.318595       -0.755375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97459255     iterations=    12 aa     -2.51425        0.407097         1.38728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93092784     iterations=    11 aa     -1.02943       -0.281463       -0.278735E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65610340     iterations=    12 aa     0.220034        -1.11647         1.70424    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84365745     iterations=    14 aa     -2.28982       -0.940669         1.20265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65022489     iterations=    13 aa     0.159730        -2.36366        0.823894    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84365745     iterations=     5 aa     -1.50102         1.55696       -0.537009E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84365745     iterations=    11 aa     0.741715E-01    -1.06636        -1.35859    
guidesymopt> BEST orientation guidesym value     -20.84365745     for aa     -1.299743625         1.736211677       -0.1968247483     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9656785     RMS=    0.4136002749E-02
guidesymcheck> mean and sd:         0.3948594469        0.2315240939 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3950866479        0.2444643506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3089566030        1.5286075601       -3.7498428342
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14292 E=    -119.695502017641     steps=  109 RMS= 0.67372E-02 Markov E=    -119.965678485484     t=      876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14293 E=    -119.294349216793     steps=  133 RMS= 0.75310E-02 Markov E=    -119.965678485484     t=      876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14294 E=    -119.972719240497     steps=  107 RMS= 0.42122E-02 Markov E=    -119.965678485484     t=      876.8
guidesymopt> initial guidesym value for identity orientation=    -19.95838237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40471559    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40471559     iterations=    19 aa     0.807397         1.13951        -2.65229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21074740     iterations=     8 aa     -2.65955        0.926789       -0.328210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04590084     iterations=    13 aa      1.41361        0.851660        0.397357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05616946     iterations=     8 aa     0.133974E-02    0.326804        -1.90105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33182616     iterations=    19 aa     0.116883       -0.578732        -1.40024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20710057     iterations=     9 aa     0.407084         1.82354         1.95349    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75858832     iterations=    16 aa    -0.760098        -1.09450        -2.57520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00029292     iterations=     7 aa     -1.00750         2.76391        0.662658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61561744     iterations=    10 aa      2.12688        -1.92844         1.18932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21074740     iterations=    13 aa      1.42903        -2.80301        0.602815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05598169     iterations=     7 aa     0.881762E-01    -2.12502        -1.37198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33629303     iterations=    15 aa     -1.11614        -1.60946       -0.634795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61561744     iterations=     9 aa     0.794204        0.242401        -1.10159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15406851     iterations=    10 aa     -2.15625        0.490598         1.40196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15406851     iterations=    30 aa     -2.01676        0.728205         1.26589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61561744     iterations=    15 aa     0.935774       -0.704784        -2.82209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04590084     iterations=    12 aa     0.441275         1.84908         1.54923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61561744     iterations=    14 aa     -2.55494        0.585278       -0.970563    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75858832     iterations=    10 aa     0.810068       -0.501535        0.348663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13820809     iterations=     8 aa     -2.02557        0.674397        0.150316E-01
guidesymopt> BEST orientation guidesym value     -20.75858832     for aa     0.8100679943       -0.5015352038        0.3486632916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9727192     RMS=    0.4212240202E-02
guidesymcheck> mean and sd:         0.4531730254        0.3643819884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8870411305        1.8870411305       -3.6927469714
guidesymcheck> mean and sd:         0.4490781342        0.3796214632 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.7663108788        2.1669761308       -3.3527411908
       6        1.9758413398        2.8855524681       -3.8653279893
guidesymcheck> suggest replacing atom        6 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14295 E=     -119.5573624241 steps=   66 RMS= 0.69707E-02                               t=      876.9
guidesymcheck> suggest replacing atom       29 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14296 E=     -120.0942002436 steps=  184 RMS= 0.49933E-02                               t=      877.0
guidesymcheck> new minimum improves the energy from     -119.9727192     to     -120.0942002    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14297 E=    -119.584524476243     steps=   62 RMS= 0.72122E-02 Markov E=    -120.094200243596     t=      877.0
guidesymopt> initial guidesym value for identity orientation=    -20.67235383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10269578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68244984     iterations=    10 aa     -1.53486        -1.32400       -0.985335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79124844     iterations=    14 aa     0.505476         1.22772        -2.24277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86454801     iterations=    11 aa      2.45502       -0.547760       -0.928894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65230625     iterations=    18 aa     -1.19733        -2.76564        0.466397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61105592     iterations=     7 aa      1.00760         2.52166        0.373119    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42999489     iterations=     8 aa      1.15415        0.634821         2.18203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72665154     iterations=    17 aa    -0.894976E-01     1.45201       -0.127154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82687055     iterations=    17 aa    -0.329355        -2.20258         1.03870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81560989     iterations=    10 aa      2.20685       -0.837180        0.487255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60700201     iterations=     9 aa      1.96529         2.20553       -0.610892E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55055365     iterations=     7 aa     0.668313       -0.551325        0.898572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10269578     iterations=    20 aa      1.58260        -2.15402         1.27906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76966097     iterations=     8 aa    -0.113394         1.40783        0.322203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10269578     iterations=    12 aa     0.714567        -2.36947         1.03420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70847927     iterations=     7 aa    -0.650774        -1.88364       -0.823732E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55055365     iterations=     7 aa     0.135660E-01   -0.855347       -0.727395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79124844     iterations=    11 aa     -1.11908       -0.729937         2.26729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81560989     iterations=    10 aa      2.49639        0.256274        0.903043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10269578     iterations=    10 aa     -2.17368       -0.726936       -0.551917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58212270     iterations=    11 aa     0.791623         1.12848       -0.150031    
guidesymopt> BEST orientation guidesym value     -21.42999489     for aa      1.154153886        0.6348209574         2.182032066     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0942002     RMS=    0.7212224804E-02
guidesymcheck> mean and sd:         0.4264024455        0.3340712441 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4343618439        0.3532617352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6564317716        1.6924774375       -3.0741868656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14298 E=    -119.528635901540     steps=  108 RMS= 0.79231E-02 Markov E=    -120.094200243596     t=      877.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14299 E=    -119.398127373441     steps=  108 RMS= 0.77950E-02 Markov E=    -120.094200243596     t=      877.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14300 E=    -119.062197718741     steps=   74 RMS= 0.74654E-02 Markov E=    -120.094200243596     t=      877.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14301 E=    -119.474826292390     steps=  111 RMS= 0.71482E-02 Markov E=    -120.094200243596     t=      877.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14302 E=    -119.605779064683     steps=   81 RMS= 0.67996E-02 Markov E=    -120.094200243596     t=      877.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14303 E=    -119.411771739514     steps=  161 RMS= 0.59756E-02 Markov E=    -120.094200243596     t=      877.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14304 E=    -120.101077180650     steps=   70 RMS= 0.58074E-02 Markov E=    -120.094200243596     t=      877.4
guidesymopt> initial guidesym value for identity orientation=    -20.70742011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13936870    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92822399     iterations=    12 aa     -1.17478        0.421400        -1.90697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78124516     iterations=    17 aa     -1.10422       -0.167437         1.56436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69385878     iterations=    13 aa     -2.82365       -0.251288        0.114857E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78124516     iterations=    12 aa     -1.11707       -0.391686         1.89347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85120823     iterations=     9 aa    -0.300774         2.48416        0.892162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32022173     iterations=     6 aa    -0.909371E-01    0.848272        -2.43836    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.47841410     iterations=    12 aa     0.549696         2.31443        -1.19443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73117898     iterations=    11 aa     -2.90563        -1.14089        0.423773E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71808608     iterations=     9 aa    -0.301294         2.66633       -0.564462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76395962     iterations=    28 aa      1.40144         2.87366         1.30089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55407710     iterations=     7 aa     -1.31098        0.585234        -1.65099    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47841410     iterations=    12 aa      1.90769         1.98835        -1.57492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72937747     iterations=    12 aa     -1.56887         1.05637         1.49580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60975371     iterations=     8 aa    -0.208743E-01   -0.738231        0.308587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13936870     iterations=     8 aa     0.649324        0.775694       -0.180136E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78124516     iterations=    15 aa     0.362402         1.17787        -2.08391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86969002     iterations=    10 aa     -1.21193        -1.68559        0.486149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78124516     iterations=    11 aa      1.08547        -1.88417       -0.389642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49246934     iterations=    13 aa     0.862917        0.322973        -1.87342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78124516     iterations=    20 aa    -0.468879        -2.36694        -1.13736    
guidesymopt> BEST orientation guidesym value     -21.47841410     for aa      1.907689408         1.988346930        -1.574915057     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1010772     RMS=    0.5807418067E-02
guidesymcheck> mean and sd:         0.4193940200        0.3374351740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5958525984        1.5958525984       -3.0100466846
guidesymcheck> mean and sd:         0.4153854115        0.3283371958 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4639121535        2.7793620819       -3.4739530435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14305 E=    -119.111150116308     steps=  126 RMS= 0.72822E-02 Markov E=    -120.101077180650     t=      877.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14306 E=    -120.011513929586     steps=  106 RMS= 0.77422E-02 Markov E=    -120.101077180650     t=      877.6
guidesymopt> initial guidesym value for identity orientation=    -20.69348748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09438121    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.58414128     iterations=    14 aa      1.99483         1.92817        -1.54709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50004884     iterations=     9 aa    -0.940907        -1.66023         1.55481    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.58414128     iterations=    15 aa    -0.218850        -1.16871        -1.78082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79341289     iterations=     9 aa     0.437451         2.24941        0.421614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77250650     iterations=     8 aa     -1.12704        -1.14767        -1.19595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09438121     iterations=    27 aa     -1.70463        -1.30226       -0.292376    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.58414128     iterations=    13 aa     -1.12968         1.81476       -0.292235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09438121     iterations=    11 aa     0.988474        0.375328       -0.980135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90563861     iterations=    15 aa    -0.854921        -2.41792        -1.29169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63772354     iterations=    12 aa      1.39774         2.01001       -0.351350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74587337     iterations=    14 aa     -1.65320        0.704053         2.02874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77250650     iterations=    11 aa      1.19068         1.31267        -1.06228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64386107     iterations=    15 aa     -1.98350        -1.80697        -1.08252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79341289     iterations=    17 aa     -1.11887        0.451839        -2.49135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90563861     iterations=     8 aa     0.934323        -2.02610       -0.568483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72903761     iterations=     8 aa    -0.192446E-01     2.03454       -0.172435E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58414128     iterations=    17 aa      1.10758        0.932664         2.58081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80289166     iterations=     8 aa    -0.314590       -0.497782        0.609511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64711151     iterations=     8 aa     -1.47587        -2.26208       -0.241600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72597644     iterations=     6 aa     0.353332         1.47767       -0.595303    
guidesymopt> BEST orientation guidesym value     -21.58414128     for aa      1.107584769        0.9326635456         2.580813079     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0115139     RMS=    0.7742245541E-02
guidesymcheck> mean and sd:         0.3987662125        0.3231183462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4798043391        1.4798043391       -3.5667992396
guidesymcheck> mean and sd:         0.4015998951        0.3227084203 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3945211260        1.5004960573       -2.7860133308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14307 E=    -117.877197238133     steps=  113 RMS= 0.78164E-02 Markov E=    -120.011513929586     t=      877.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14308 E=    -119.688848502238     steps=   77 RMS= 0.66411E-02 Markov E=    -120.011513929586     t=      877.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14309 E=    -120.011810717711     steps=  134 RMS= 0.58736E-02 Markov E=    -120.011513929586     t=      877.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14310 E=    -119.984578926216     steps=  143 RMS= 0.66602E-02 Markov E=    -120.011810717711     t=      877.9
guidesymopt> initial guidesym value for identity orientation=    -20.47221779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88290738    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92960327     iterations=    14 aa    -0.958676E-02     1.06050        -1.55188    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00872830     iterations=    25 aa    -0.772338       -0.372251       -0.474960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88290738     iterations=    12 aa      2.28136        0.437724         1.35790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60850903     iterations=     8 aa      2.12249        0.330020        -1.99410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88290738     iterations=     8 aa    -0.911301        0.711886        0.517690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83023060     iterations=     7 aa    -0.934221        -1.80146        -1.90290    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00872830     iterations=    30 aa    -0.573115       -0.629038        0.243756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92960327     iterations=    12 aa     -1.02478       -0.774579         2.45582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68158156     iterations=     8 aa    -0.137382       -0.555045        -2.20271    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00872830     iterations=    23 aa    -0.552663       -0.648816        0.306413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98816500     iterations=    19 aa     -2.31609        0.848269        -1.28452    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00872830     iterations=     8 aa     0.358083        -1.01867         2.23328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60850903     iterations=     9 aa     0.377099        -1.47418        0.401242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71748000     iterations=     8 aa    -0.501251         1.20234        0.946128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51562996     iterations=    19 aa     -2.62994         1.25726        0.369618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69743039     iterations=    11 aa    -0.643202         1.79401         2.17704    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00872830     iterations=    15 aa     0.204084        -1.00300         1.98668    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.56009406     iterations=    12 aa      1.04530       -0.219871        0.949940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44844247     iterations=     8 aa     0.222032        -1.81484        -1.86870    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.56009406     iterations=    12 aa     -1.73132        -2.19179         1.56602    
guidesymopt> BEST orientation guidesym value     -21.56009406     for aa      1.045302559       -0.2198706193        0.9499403544     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9845789     RMS=    0.6660169299E-02
guidesymcheck> mean and sd:         0.4084021849        0.3846915199 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9289963936        1.9289963936       -3.3682869360
guidesymcheck> mean and sd:         0.4107350641        0.3953917394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.1632198582        2.2428117142       -3.5780502105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14311 E=    -119.868605207494     steps=  127 RMS= 0.79387E-02 Markov E=    -119.984578926216     t=      878.0
guidesymopt> initial guidesym value for identity orientation=    -20.34480020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61656073    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13973758     iterations=    15 aa     0.824612       -0.618706        0.219946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36507895     iterations=    10 aa     -1.38208        0.879287        0.746039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79537415     iterations=     9 aa     -1.10325       -0.195930         1.58543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39065230     iterations=    10 aa      1.36397         1.99402       -0.276164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35278345     iterations=    10 aa    -0.781608        -1.97228         1.09471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35278345     iterations=    15 aa     0.876049        -1.29697        -2.21884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79537415     iterations=     7 aa      1.29350        -1.73089       -0.268482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35278345     iterations=     9 aa     0.769910        0.995805         1.00778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32325282     iterations=    15 aa     0.859381       -0.437549         1.56140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70522554     iterations=    19 aa      1.47170         1.35489        0.120676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79537415     iterations=    19 aa     -1.08581       -0.689410         2.26287    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13973758     iterations=     8 aa    -0.938542        -1.14646        -2.61422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62239057     iterations=     7 aa     -1.35661         1.29598        0.739590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62239057     iterations=     9 aa     -2.31423       -0.293639         1.80677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62807706     iterations=     9 aa    -0.870119       -0.242039       -0.887776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22640024     iterations=     8 aa      2.25708        0.605570        -1.28983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65094985     iterations=    10 aa     -1.24945        0.750786         2.43046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35901142     iterations=    10 aa    -0.663480       -0.169963         2.22611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65094985     iterations=    11 aa     -1.55182        -1.44960       -0.553209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61656073     iterations=    10 aa    -0.440862       -0.653914        -2.78123    
guidesymopt> BEST orientation guidesym value     -21.13973758     for aa    -0.9385421452        -1.146457935        -2.614220838     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8686052     RMS=    0.7938729116E-02
guidesymcheck> mean and sd:         0.4519212755        0.3865407316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7487394907        1.7487394907       -3.7565512008
guidesymcheck> mean and sd:         0.4798738448        0.4915392329 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        3.0801617336        3.4666591546       -2.3024552340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14312 E=    -119.442333660326     steps=  100 RMS= 0.62939E-02 Markov E=    -119.868605207494     t=      878.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14313 E=    -119.483258657507     steps=   70 RMS= 0.60337E-02 Markov E=    -119.868605207494     t=      878.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14314 E=    -119.810061824995     steps=   96 RMS= 0.62706E-02 Markov E=    -119.868605207494     t=      878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14315 E=    -119.642898996258     steps=   64 RMS= 0.62636E-02 Markov E=    -119.868605207494     t=      878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14316 E=    -118.506677051610     steps=   97 RMS= 0.76386E-02 Markov E=    -119.868605207494     t=      878.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14317 E=    -119.449265438421     steps=   98 RMS= 0.48449E-02 Markov E=    -119.868605207494     t=      878.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14318 E=    -119.756611501614     steps=   82 RMS= 0.75753E-02 Markov E=    -119.868605207494     t=      878.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14319 E=    -119.793442831129     steps=  131 RMS= 0.74917E-02 Markov E=    -119.868605207494     t=      878.5
guidesymopt> initial guidesym value for identity orientation=    -20.12204300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73398321    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52350906     iterations=     7 aa     0.885184         1.86764         2.13310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88121633     iterations=    21 aa     0.662772        -1.84963        -3.36784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24789357     iterations=     9 aa      2.19113        -1.44747        0.365990E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18816209     iterations=     9 aa    -0.913563        -2.50943        0.196847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83475729     iterations=    13 aa      1.71092        -1.29148        0.134595    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88121633     iterations=    11 aa     -2.07676       -0.752236       -0.486076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67049895     iterations=    21 aa     -1.49732         2.23559         1.27560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60296608     iterations=     8 aa    -0.399738         1.47419        -1.60365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95752878     iterations=     7 aa     -2.24409       -0.349362         1.13495    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95752878     iterations=     9 aa    -0.263177         2.12747       -0.778044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83475729     iterations=    18 aa      2.16583       -0.449454        0.639581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45515226     iterations=     8 aa     0.520847       -0.636917        0.823236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55159521     iterations=    18 aa     0.619896E-02    -1.25171        -1.94323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83475729     iterations=     8 aa     0.517576         1.16665        -2.19680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67049895     iterations=    17 aa     -2.01769         1.99593         1.36989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48767379     iterations=     8 aa      1.34785         1.31007         2.07918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75858473     iterations=     9 aa     -2.47935        0.422469        0.454650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24789357     iterations=     8 aa    -0.165606        0.525487        -1.22817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55159521     iterations=    20 aa     -1.73669        -1.81130         1.37328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52350906     iterations=     5 aa      1.20730       -0.988333       -0.575096    
guidesymopt> BEST orientation guidesym value     -20.95752878     for aa     -2.244093251       -0.3493622196         1.134950891     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7934428     RMS=    0.7491732663E-02
guidesymcheck> mean and sd:         0.5018844551        0.4175268789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.1822165016        2.1822165016       -3.3298547515
guidesymcheck> mean and sd:         0.4949926032        0.4419428763 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.9219807955        3.4969115962       -3.2859636148
      34        2.6698039524        4.8520204540       -3.3298547515
guidesymcheck> suggest replacing atom       34 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14320 E=     -119.7956330015 steps=   45 RMS= 0.76360E-02                               t=      878.5
guidesymcheck> suggest replacing atom       20 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14321 E=     -119.7719928449 steps=   43 RMS= 0.48772E-02                               t=      878.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14322 E=    -119.350759442513     steps=   78 RMS= 0.77381E-02 Markov E=    -119.793442831129     t=      878.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14323 E=    -119.674017757011     steps=  115 RMS= 0.77536E-02 Markov E=    -119.793442831129     t=      878.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14324 E=    -119.767434376362     steps=  116 RMS= 0.78328E-02 Markov E=    -119.793442831129     t=      878.7
guidesymopt> initial guidesym value for identity orientation=    -20.42437602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91632221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42770897     iterations=    10 aa    -0.214342E-02     1.74874       -0.660964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93654911     iterations=    23 aa     -1.27968        0.644230        -2.51056    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93654911     iterations=    14 aa     -1.13748       -0.145356        -1.50259    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95909121     iterations=    17 aa      2.08371       -0.776667        0.365312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57218697     iterations=    13 aa     0.136406       -0.906916E-01   -0.858769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91694658     iterations=    21 aa     -2.03265        -1.77546         1.51256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51063660     iterations=    16 aa     -1.01798        -1.41959         1.43806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57218697     iterations=    10 aa      2.63327        -1.95561        0.121059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71579147     iterations=     5 aa     -1.94586         1.72998        0.214344E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52772997     iterations=    10 aa      1.89172       -0.710855         1.21508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42770897     iterations=    15 aa     -2.13239       -0.726087         1.95749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91694658     iterations=    30 aa      1.17948        0.668143         2.33996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87125919     iterations=     7 aa     0.371070        0.849680        0.735365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49763452     iterations=     7 aa      2.69504        -1.31448       -0.627751    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95909121     iterations=    12 aa      1.39607        0.971816        -3.21218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46708397     iterations=    15 aa     -1.34428        -1.91374         1.26023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47968785     iterations=    12 aa      2.74887       -0.693570         1.05685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91632221     iterations=     8 aa     0.482202        0.625328       -0.625017E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64099448     iterations=     9 aa      1.80144        0.699295        -1.71997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65323155     iterations=    17 aa     -1.78281        -1.83936       -0.116962E-01
guidesymopt> BEST orientation guidesym value     -20.95909121     for aa      2.083712694       -0.7766670371        0.3653116536     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7674344     RMS=    0.7832849526E-02
guidesymcheck> mean and sd:         0.5225941683        0.4437024286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.8264550781        2.8264550781       -3.6403108722
guidesymcheck> mean and sd:         0.5242097139        0.3914296953 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14325 E=    -119.884279109762     steps=  102 RMS= 0.79417E-02 Markov E=    -119.767434376362     t=      878.8
guidesymopt> initial guidesym value for identity orientation=    -20.34517392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95001455    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95001455     iterations=    10 aa     -1.73009        -1.30641       -0.165756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55634087     iterations=    14 aa     -1.61966       -0.750042        -1.65013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52717991     iterations=    14 aa     -1.07912        -2.16488         1.44488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83736419     iterations=    15 aa     0.900009         1.85644        0.355828    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95001455     iterations=    10 aa     0.842062E-01     1.05363         1.27937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78101191     iterations=    16 aa     0.290597E-01     1.11158        -1.56076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78101191     iterations=    10 aa     -1.09666       -0.901305E-01     1.49171    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95001455     iterations=    19 aa      1.06969        0.391185E-01    -1.37699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20861168     iterations=    10 aa      1.58472        -1.30760        -2.06918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38554219     iterations=    10 aa      2.01047       -0.315964         1.42611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64791837     iterations=     6 aa     0.863750        0.262836        -1.61998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78101191     iterations=    15 aa     0.110406E-01     1.10698        -1.53197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83736419     iterations=     9 aa    -0.460054E-01     2.17974        0.916737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42331217     iterations=     7 aa    -0.532101        -1.94651        -2.17313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61950387     iterations=    12 aa     -1.10461        0.327125        -1.43866    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95001455     iterations=    22 aa      1.04898        -2.28465         1.25226    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95001455     iterations=    10 aa     0.699365        0.684221       -0.302122E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80295533     iterations=    16 aa     0.745088         2.46296       -0.988814    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95001455     iterations=    16 aa     -2.06828         1.75296        -1.43902    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95001455     iterations=    19 aa     0.395227        0.918500        0.685471    
guidesymopt> BEST orientation guidesym value     -20.95001455     for aa     0.8420620021E-01     1.053627313         1.279368813     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8842791     RMS=    0.7941708100E-02
guidesymcheck> mean and sd:         0.4901548899        0.3419136682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.7152657056        1.7152657056       -3.5712565361
guidesymcheck> mean and sd:         0.4859201835        0.3599693153 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0708724080        3.1727564817       -3.5568160683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14326 E=    -119.614894246082     steps=  102 RMS= 0.72740E-02 Markov E=    -119.884279109762     t=      878.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14327 E=    -119.912025113202     steps=   63 RMS= 0.67131E-02 Markov E=    -119.884279109762     t=      879.0
guidesymopt> initial guidesym value for identity orientation=    -20.43409032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90626992    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90626992     iterations=    10 aa    -0.913191        -1.95842        0.379640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89850457     iterations=    10 aa     0.836082       -0.192293         1.01772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89850457     iterations=     9 aa     -2.35290        0.449722        0.567579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89850457     iterations=    13 aa     -2.47661       -0.269740        0.829609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89850457     iterations=    14 aa     0.749358         2.47967        -1.00031    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89850457     iterations=     7 aa     -1.42474         1.84050       -0.146305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88066881     iterations=     9 aa      1.09678         1.05662        -2.76271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81133431     iterations=     9 aa     -1.73212        -1.08398       -0.171551E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89850457     iterations=    15 aa     -2.44542       -0.871855         1.00836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41256412     iterations=     8 aa     -1.51939         1.07760        0.266092E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44974999     iterations=     9 aa     -1.53316        -1.94141        0.461517    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90998979     iterations=    14 aa     0.615667       -0.380051        0.831523E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61879132     iterations=    11 aa    -0.531763         1.34895         1.88915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39914078     iterations=     9 aa      2.51691       -0.724204        0.243302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58582890     iterations=    13 aa      2.09403       -0.825175        -1.01603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90626992     iterations=     8 aa     0.895896        0.487725       -0.567180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79105666     iterations=    12 aa    -0.607808         1.63337        0.551092E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71775678     iterations=    13 aa     -1.53007        -1.79705       -0.322042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59350124     iterations=    16 aa     -2.03499       -0.288947        0.374383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79105666     iterations=    15 aa      1.05293       -0.995821        0.817488    
guidesymopt> BEST orientation guidesym value     -20.90998979     for aa     0.6156666144       -0.3800506147        0.8315231493E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9120251     RMS=    0.6713072470E-02
guidesymcheck> mean and sd:         0.4846154212        0.4022641771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0828605947        2.0828605947       -3.5369516630
guidesymcheck> mean and sd:         0.5262506019        0.5076570384 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        2.5388651684        2.9796250402       -3.9036491325
      56        2.6909595960        3.4361630315       -3.6317757427
guidesymcheck> suggest replacing atom       56 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14328 E=     -119.6131038901 steps=  168 RMS= 0.55846E-02                               t=      879.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14329 E=     -119.4330215512 steps=  113 RMS= 0.62503E-02                               t=      879.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14330 E=    -119.034042423421     steps=  116 RMS= 0.64255E-02 Markov E=    -119.912025113202     t=      879.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14331 E=    -119.422251283701     steps=  140 RMS= 0.64671E-02 Markov E=    -119.912025113202     t=      879.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14332 E=    -118.793563859185     steps=   86 RMS= 0.75638E-02 Markov E=    -119.912025113202     t=      879.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14333 E=    -119.912390587130     steps=   80 RMS= 0.60247E-02 Markov E=    -119.912025113202     t=      879.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14334 E=    -119.454482040402     steps=  114 RMS= 0.63912E-02 Markov E=    -119.912390587130     t=      879.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14335 E=    -119.648601537658     steps=  103 RMS= 0.64883E-02 Markov E=    -119.912390587130     t=      879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14336 E=    -119.911804246659     steps=   67 RMS= 0.70006E-02 Markov E=    -119.912390587130     t=      879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14337 E=    -119.134573922817     steps=   90 RMS= 0.75013E-02 Markov E=    -119.911804246659     t=      879.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14338 E=    -119.393403688440     steps=  124 RMS= 0.56284E-02 Markov E=    -119.911804246659     t=      879.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14339 E=    -119.669455023232     steps=  130 RMS= 0.78600E-02 Markov E=    -119.911804246659     t=      879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14340 E=    -119.497200052784     steps=   82 RMS= 0.67993E-02 Markov E=    -119.911804246659     t=      879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14341 E=    -119.912427208542     steps=   76 RMS= 0.56994E-02 Markov E=    -119.911804246659     t=      879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14342 E=    -120.379658968633     steps=  194 RMS= 0.76893E-02 Markov E=    -119.912427208542     t=      879.9
guidesymopt> initial guidesym value for identity orientation=    -20.07819806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76037324    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70736611     iterations=    35 aa     -2.15738         1.30842        0.109422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28664547     iterations=    14 aa     -1.76140       -0.697968        -1.72861    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02839066     iterations=    16 aa     0.682219       -0.611904        0.145209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02839066     iterations=     8 aa     0.146350         2.37604       -0.859963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29102206     iterations=     7 aa     0.369300       -0.616338         2.50094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76037324     iterations=    16 aa     0.840761        -2.33863         1.18141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68322893     iterations=     9 aa    -0.773217        -1.95345        0.885798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41694029     iterations=    12 aa      1.86516        0.378471         2.22095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40002948     iterations=    12 aa     0.827860        -1.17898        0.659256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41694029     iterations=    15 aa      1.55333         1.38764        -1.63642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76037324     iterations=    13 aa     -2.30175         1.01279        -1.22191    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02839066     iterations=    23 aa     0.315897       -0.886724       -0.777840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53019515     iterations=    13 aa    -0.158409        -2.21155       -0.823864    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02839066     iterations=    10 aa     0.798373         2.36893        -1.09006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46887570     iterations=    21 aa    -0.700396         2.29831         1.02577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76037324     iterations=     6 aa     0.801953        0.543983       -0.331843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05842330     iterations=     7 aa      2.24042        0.927908E-02     1.72112    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76037324     iterations=    16 aa      3.18323       -0.856521         1.48669    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02839066     iterations=    16 aa      2.66064         1.46919        -1.44825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36131089     iterations=    21 aa     -1.16898        0.598551       -0.556417    
guidesymopt> BEST orientation guidesym value     -21.02839066     for aa     0.6822192865       -0.6119040489        0.1452092971     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3796590     RMS=    0.7689295693E-02
guidesymcheck> mean and sd:         0.4632408182        0.3461920958 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4785680910        0.3949852607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8482755741        2.0250486100       -3.4510400678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14343 E=    -120.126037918621     steps=   88 RMS= 0.79615E-02 Markov E=    -120.379658968633     t=      880.0
guidesymopt> initial guidesym value for identity orientation=    -20.01579275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74549425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64449736     iterations=     9 aa      2.35019        0.148226       -0.928447    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26838070     iterations=    18 aa    -0.743523         2.17248       -0.461830    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64449736     iterations=    18 aa     -1.12317        0.894482E-01    -1.82860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61651588     iterations=     8 aa      2.13232         1.10182         1.24057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30633624     iterations=    10 aa      1.63639         2.00063        0.501802E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58849944     iterations=    11 aa     -1.15386        0.430647        0.176722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32230247     iterations=     8 aa     0.643898         1.76434         1.30944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32230247     iterations=    11 aa     -1.40544       -0.377430       -0.955328E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32230247     iterations=    16 aa      1.02613        -1.94164        -1.92790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74879977     iterations=    20 aa     0.387365        -2.12058       -0.536356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61651588     iterations=     7 aa     0.745575        -2.04453       -0.685841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74549425     iterations=    14 aa     0.419226        0.854434        0.567904    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64449736     iterations=    14 aa      2.19860        0.607778       -0.721679    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26838070     iterations=    13 aa     -1.34119         1.81599       -0.139509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40288893     iterations=    14 aa     0.809735        0.632932       -0.968679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64449736     iterations=    18 aa     0.529194        -1.04550         2.02470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61651588     iterations=    11 aa    -0.890339        -1.35101         2.80990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74549425     iterations=    15 aa    -0.648980        -2.15850        0.518242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30633624     iterations=    14 aa     0.522826         2.58688        0.397613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32230247     iterations=    14 aa      1.32501         1.09285        0.551139    
guidesymopt> BEST orientation guidesym value     -21.26838070     for aa    -0.7435233813         2.172479111       -0.4618298459     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1260379     RMS=    0.7961453429E-02
guidesymcheck> mean and sd:         0.4344652230        0.3710580989 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4229836382        0.3339574194 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14344 E=    -120.130244498253     steps=   92 RMS= 0.67854E-02 Markov E=    -120.126037918621     t=      880.1
guidesymopt> initial guidesym value for identity orientation=    -19.93632025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61518888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03730388     iterations=    10 aa     0.349218        -1.67799         2.01184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29608827     iterations=    10 aa      1.29969        0.640551         1.02245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04466052     iterations=    12 aa     0.136800         1.79245        -1.42358    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03086958     iterations=     9 aa    -0.550468         2.22987       -0.583125    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03086958     iterations=     5 aa      1.05178        0.290552         1.93539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33696509     iterations=    11 aa     -1.10229         1.28275         1.19576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53148941     iterations=    15 aa     -1.26739       -0.642336         2.46565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18497760     iterations=    11 aa    -0.753939         1.86408        -2.27128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52170124     iterations=    10 aa     -1.16061       -0.435169         1.95385    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03086958     iterations=    25 aa    -0.641344        -1.04394        -2.43211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18497760     iterations=     9 aa     0.956155        -2.00558         2.49412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61518888     iterations=    15 aa      1.24312        -2.30140         1.16748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77743648     iterations=    12 aa     0.313785         1.62550         1.02372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42432302     iterations=    12 aa     -1.17260        0.535733        -2.46636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29608827     iterations=    11 aa     -1.26406        -1.60896         1.46225    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03086958     iterations=    19 aa      1.06762         2.34273        -1.18240    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03086958     iterations=    17 aa     -2.40188       -0.331143        0.946330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56418423     iterations=    12 aa    -0.932336E-01     1.71385       -0.468677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42432302     iterations=    15 aa     -1.12641        0.134695        -1.93193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61518888     iterations=     8 aa    -0.664937        -2.20761        0.476273    
guidesymopt> BEST orientation guidesym value     -21.03086958     for aa    -0.6413437079        -1.043936687        -2.432109339     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1302445     RMS=    0.6785425176E-02
guidesymcheck> mean and sd:         0.4234549940        0.3011568884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3923491204        1.3923491204       -3.5622125169
guidesymcheck> mean and sd:         0.4456267002        0.3313247465 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4540196985        2.0965677956       -3.9574074046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14345 E=    -119.743211236682     steps=  119 RMS= 0.69136E-02 Markov E=    -120.130244498253     t=      880.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14346 E=    -119.471697516331     steps=  117 RMS= 0.73278E-02 Markov E=    -120.130244498253     t=      880.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14347 E=    -120.049099643864     steps=   95 RMS= 0.70227E-02 Markov E=    -120.130244498253     t=      880.4
guidesymopt> initial guidesym value for identity orientation=    -20.13979018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83093103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41121142     iterations=    21 aa      2.04670        -1.52622         1.38522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83093103     iterations=    35 aa     -1.62597         2.43105        -1.59011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27609472     iterations=     9 aa      1.40418        0.194350        0.526294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17373180     iterations=    12 aa     -2.86249        0.677470       -0.593838E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63399278     iterations=    10 aa    -0.155070E-01    -2.21369       -0.779863    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24698461     iterations=     9 aa     -2.30425        0.595147         1.95678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64036665     iterations=    12 aa      1.44448         1.67603       -0.275270E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31351902     iterations=     8 aa    -0.231768       -0.362595        0.782862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64036665     iterations=    19 aa     -1.10970        0.284378        -2.07237    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88315569     iterations=    18 aa     0.921868       -0.142775         1.13898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75741040     iterations=     7 aa      1.79572       -0.924847E-01     1.95443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43481798     iterations=     9 aa      1.07753        -1.55468       -0.671751    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88315569     iterations=     8 aa     -2.41756       -0.216342        0.860417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83093103     iterations=    12 aa     0.914688        0.467665       -0.567572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17373180     iterations=    10 aa     0.114876       -0.217931        -2.09620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14734849     iterations=    15 aa      1.69573       -0.597025       -0.914532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83093103     iterations=    18 aa      1.16258       -0.595685        -2.24256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40209112     iterations=     9 aa      2.41355       -0.827764         1.60358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16982127     iterations=     8 aa      1.23846       -0.239198        0.712982    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88315569     iterations=     7 aa    -0.635630         2.23628       -0.551437    
guidesymopt> BEST orientation guidesym value     -20.88315569     for aa     -2.417561994       -0.2163419615        0.8604173825     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0490996     RMS=    0.7022662866E-02
guidesymcheck> mean and sd:         0.5159795168        0.4422571648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.2449557298        2.2449557298       -3.3753557819
guidesymcheck> mean and sd:         0.4948092657        0.4100156495 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.7401617669        3.0575050698       -3.5226886230
       7        1.8192869723        4.0642427021       -3.3753557819
guidesymcheck> suggest replacing atom        7 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14348 E=     -120.0496668229 steps=   36 RMS= 0.78418E-02                               t=      880.4
guidesymcheck> suggest replacing atom       10 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14349 E=     -119.7260236370 steps=   74 RMS= 0.78453E-02                               t=      880.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14350 E=    -119.909683864359     steps=  150 RMS= 0.67160E-02 Markov E=    -120.049099643864     t=      880.5
guidesymopt> initial guidesym value for identity orientation=    -19.96800107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53139247    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20177532     iterations=    11 aa     -1.51551         1.09077         1.20806    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53139247     iterations=    15 aa     0.855687        0.303127       -0.936477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91210472     iterations=    10 aa    -0.336341         1.63531         2.42720    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18191845     iterations=    20 aa    -0.943158        -2.06662         1.78614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26609371     iterations=    19 aa     0.655630       -0.867397         2.35020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15652294     iterations=    10 aa     -1.94774        0.810711        -1.34434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93500120     iterations=    14 aa      2.27628        -1.33657       -0.666895E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09875795     iterations=     7 aa     0.641180E-01    -3.08734       -0.261945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24820952     iterations=    17 aa     0.831760         2.33840       -0.783014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24745219     iterations=    11 aa    -0.293640        -1.63915         2.82499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02415910     iterations=     7 aa     0.101974        0.465637E-01     2.39809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26609371     iterations=    26 aa      2.50142        0.477545E-01   -0.886168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26671606     iterations=     9 aa     0.255514        -2.13553       -0.838401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20762517     iterations=    19 aa     0.486993         2.33357       -0.421238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06245922     iterations=     8 aa     -1.00537       -0.810406        0.739650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42278358     iterations=    15 aa    -0.182629        -1.12267        -1.35759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07076711     iterations=    11 aa      1.66756        -1.52288         1.26347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24745219     iterations=     8 aa      2.03691       -0.420053        0.656621E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15347197     iterations=    12 aa     0.893952        -1.41782         2.76824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24745219     iterations=    11 aa      2.04670        0.680210        0.692373    
guidesymopt> BEST orientation guidesym value     -20.53139247     for aa     -2.451699457        0.7697411334        -1.091174168     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9096839     RMS=    0.6715995185E-02
guidesymcheck> mean and sd:         0.4902423857        0.4192278787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.4951878765        2.4951878765       -3.3821493900
guidesymcheck> mean and sd:         0.4690729167        0.3436915664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6407336106        3.3581418097       -3.4279713145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14351 E=    -119.771127580669     steps=   85 RMS= 0.74260E-02 Markov E=    -119.909683864359     t=      880.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14352 E=    -120.152835546285     steps=  161 RMS= 0.73298E-02 Markov E=    -119.909683864359     t=      880.7
guidesymopt> initial guidesym value for identity orientation=    -20.17530516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77712440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23240616     iterations=     9 aa      1.20531         1.66814         1.53370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69324095     iterations=    13 aa     0.852552         1.02336        -2.56792    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22536023     iterations=     9 aa     0.703069       -0.666456         1.53951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42609910     iterations=     6 aa     -2.17521        -1.43883        -1.32677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73536355     iterations=    11 aa     -2.11492         1.76565        -1.28563    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79430640     iterations=    15 aa      1.14449       -0.462104E-01     1.47035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73536355     iterations=    22 aa     0.719759        0.508804       -0.262605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36722280     iterations=     9 aa     -1.44029         1.62999         1.16592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53602766     iterations=    20 aa     -1.63433        0.575563         2.72543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77712440     iterations=    11 aa     0.361076        -1.06411         1.96297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69324095     iterations=     8 aa    -0.895524        0.388774        0.783650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77712440     iterations=    23 aa     0.286481         2.27891        0.673190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73536355     iterations=    10 aa      2.58288        -1.62818         1.38947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77712440     iterations=    12 aa    -0.634310       -0.683450       -0.250582E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25816797     iterations=     7 aa     0.679619        -1.34220         1.41375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27327823     iterations=    10 aa     0.164175         1.29585         1.53305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55461539     iterations=     9 aa     -2.07064        -1.27779         1.10351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69324095     iterations=    15 aa      2.36093        0.481646E-01    0.915146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77712440     iterations=    12 aa     -1.09649        0.503542        -2.27880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54780586     iterations=    15 aa      2.35334       -0.392062       -0.728567    
guidesymopt> BEST orientation guidesym value     -20.79430640     for aa      1.144488834       -0.4621040043E-01     1.470354403     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1528355     RMS=    0.7329774869E-02
guidesymcheck> mean and sd:         0.5361587641        0.4460296247 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5362194785        0.4775488045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.7454351012        3.3396050755       -3.6760763478
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14353 E=    -119.775855356157     steps=   76 RMS= 0.79140E-02 Markov E=    -120.152835546285     t=      880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14354 E=    -119.056019272202     steps=  115 RMS= 0.79451E-02 Markov E=    -120.152835546285     t=      880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14355 E=    -119.829242698637     steps=   61 RMS= 0.72192E-02 Markov E=    -120.152835546285     t=      880.9
guidesymopt> initial guidesym value for identity orientation=    -20.01366595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09301375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10638504     iterations=    11 aa      1.30836         1.21506        0.755878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60979275     iterations=    18 aa     0.140604         2.77334       -0.619466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53288468     iterations=    15 aa     -1.49054         2.25910         1.09330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53245138     iterations=     7 aa     0.930050E-01    -2.90597        -1.49941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22912854     iterations=    12 aa    -0.388460       -0.722086E-01     1.15246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62846105     iterations=    14 aa      1.33376        -2.00241         1.27961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63600699     iterations=    27 aa     0.750051         1.96571        0.570206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60979275     iterations=    11 aa      1.03940         2.70579       -0.752414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14876239     iterations=     7 aa    -0.201433        0.881595E-01     2.11510    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09301375     iterations=    10 aa    -0.865318        -1.05476        -2.48635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60979275     iterations=    14 aa     -2.67199       -0.661500        0.580673    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62846105     iterations=     8 aa     0.783568        0.724817       -0.477604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60979275     iterations=    15 aa     0.250484       -0.484713       -0.862905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58825839     iterations=    13 aa      1.76173        0.708584       -0.360776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26700966     iterations=     8 aa     0.620652         2.09650        -1.87665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14876239     iterations=     9 aa     -2.82953        -1.20576       -0.266155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81682381     iterations=    11 aa      1.05205       -0.749769E-01    -1.47537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59912520     iterations=    17 aa      2.16030         1.45185         1.24708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14887506     iterations=     8 aa     0.319385       -0.159692         2.76754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63600699     iterations=    12 aa    -0.431983         2.26317         1.18560    
guidesymopt> BEST orientation guidesym value     -21.09301375     for aa      1.176066835        0.3617852217         2.086737234     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8292427     RMS=    0.7219209552E-02
guidesymcheck> mean and sd:         0.4894983957        0.4091750380 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4683028046        0.3724121712 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14356 E=    -119.165149705470     steps=  183 RMS= 0.67191E-02 Markov E=    -119.829242698637     t=      881.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14357 E=    -119.113058364867     steps=  103 RMS= 0.51839E-02 Markov E=    -119.829242698637     t=      881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14358 E=    -118.685216940613     steps=  148 RMS= 0.58005E-02 Markov E=    -119.829242698637     t=      881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14359 E=    -119.830453231333     steps=   55 RMS= 0.54303E-02 Markov E=    -119.829242698637     t=      881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14360 E=    -119.830491886337     steps=   58 RMS= 0.47114E-02 Markov E=    -119.830453231333     t=      881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14361 E=    -119.569560068353     steps=  121 RMS= 0.65085E-02 Markov E=    -119.830491886337     t=      881.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14362 E=    -120.397747527557     steps=   76 RMS= 0.53991E-02 Markov E=    -119.830491886337     t=      881.4
guidesymopt> initial guidesym value for identity orientation=    -20.31176629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78382674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32412932     iterations=    14 aa    -0.310264E-01    0.371426E-01     1.67601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66225607     iterations=     8 aa    -0.337811        0.840913       -0.706913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26115829     iterations=     9 aa     -1.45365         1.80457        -1.70197    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78382674     iterations=    14 aa     0.386693        -1.14067         2.14335    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82229182     iterations=     9 aa      1.09105       -0.543254        -2.18556    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92920109     iterations=    10 aa     0.228656         2.24708       -0.835193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26714788     iterations=    22 aa     0.793735        -1.91455        -1.34208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82229182     iterations=    13 aa      2.57381        -1.59427         1.52181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32412932     iterations=    23 aa     -2.93303        -1.06617       -0.590818E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78382674     iterations=    18 aa    -0.744478       -0.605676       -0.572185E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32412932     iterations=    12 aa    -0.777397        -2.99983       -0.739131E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92920109     iterations=    12 aa     0.102294         2.23766       -0.775908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78382674     iterations=    14 aa      1.88248        -2.01334        -1.43322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32412932     iterations=    17 aa     0.328108E-01    0.323851E-01    -1.29918    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92920109     iterations=     9 aa    -0.896771         1.94571       -0.236187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49314301     iterations=    10 aa     0.307968         1.47896       -0.172382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82229182     iterations=     6 aa     -1.60291        -1.47785       -0.204805E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78382674     iterations=    17 aa     0.962175E-01    -1.10231         1.72209    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17934541     iterations=     9 aa    -0.189331        -1.97922        -2.30738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66225607     iterations=    15 aa     -1.03738       -0.475960         2.27560    
guidesymopt> BEST orientation guidesym value     -20.92920109     for aa     0.1022937622         2.237663926       -0.7759076205     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3977475     RMS=    0.5399091049E-02
guidesymcheck> mean and sd:         0.4366845614        0.3732564128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.0740309252        2.0740309252       -3.2411443954
guidesymcheck> mean and sd:         0.4430000423        0.3633156447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7494109925        2.1656450351       -3.5079127858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14363 E=    -119.130064590677     steps=  102 RMS= 0.58244E-02 Markov E=    -120.397747527557     t=      881.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14364 E=    -119.592443222947     steps=   84 RMS= 0.73544E-02 Markov E=    -120.397747527557     t=      881.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14365 E=    -119.588844752911     steps=   99 RMS= 0.61542E-02 Markov E=    -120.397747527557     t=      881.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14366 E=    -119.601635086172     steps=   67 RMS= 0.77876E-02 Markov E=    -120.397747527557     t=      881.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14367 E=    -119.504442637459     steps=   97 RMS= 0.74322E-02 Markov E=    -120.397747527557     t=      881.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14368 E=    -120.019166681824     steps=   69 RMS= 0.71550E-02 Markov E=    -120.397747527557     t=      881.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14369 E=    -120.007886197777     steps=  135 RMS= 0.73286E-02 Markov E=    -120.397747527557     t=      881.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14370 E=    -120.157579077355     steps=  138 RMS= 0.67710E-02 Markov E=    -120.397747527557     t=      881.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14371 E=    -120.535364480597     steps=   84 RMS= 0.63557E-02 Markov E=    -120.397747527557     t=      881.9
guidesymopt> initial guidesym value for identity orientation=    -20.43383768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88166743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76063029     iterations=    18 aa      1.70046        -1.27028        0.349508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29258658     iterations=    13 aa     -1.31107        0.714430         2.07860    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10308884     iterations=     8 aa      2.19340        -1.90654         1.49741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40404428     iterations=    10 aa    -0.236744         1.54631        -1.94380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36178088     iterations=     8 aa     0.317508        0.978735         1.82759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34463360     iterations=    22 aa     0.614115        -2.02895       -0.718934E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33666552     iterations=    15 aa     0.244634       -0.969390        0.901080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88166743     iterations=    13 aa      1.39392         1.59749        0.144452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50492297     iterations=    11 aa    -0.210957        -2.22027         1.42657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57352025     iterations=    11 aa      1.02215        -1.40964         1.17195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88166743     iterations=    15 aa      1.39792         1.59380        0.141406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50381945     iterations=     8 aa    -0.118196        0.836465        0.813248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48798627     iterations=    16 aa    -0.550773         2.58542       -0.290380    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10308884     iterations=    15 aa     0.964173        0.240197       -0.869120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88166743     iterations=     9 aa    -0.852738       -0.573957       -0.254084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50765751     iterations=    12 aa     -2.98004        0.792711       -0.374113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88166743     iterations=    12 aa      1.33819         1.64733        0.186259    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10308884     iterations=    13 aa     -2.21644       -0.385248       -0.606231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84689318     iterations=    16 aa      1.60001        -1.57363        0.202133E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28660063     iterations=    10 aa      2.17473         1.75425        0.599893    
guidesymopt> BEST orientation guidesym value     -21.10308884     for aa     -2.216443623       -0.3852484557       -0.6062309612     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5353645     RMS=    0.6355685741E-02
guidesymcheck> mean and sd:         0.4301807690        0.3143333318 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4332705060        0.3155123039 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14372 E=    -120.346960937048     steps=   71 RMS= 0.61810E-02 Markov E=    -120.535364480597     t=      882.0
guidesymopt> initial guidesym value for identity orientation=    -20.13915896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71517263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31012257     iterations=    11 aa      1.02029        0.198987        -2.12461    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14724342     iterations=     6 aa     0.698188        0.646101        0.833355E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61780657     iterations=     7 aa      2.02050        -1.08036       -0.719746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25638572     iterations=    10 aa    -0.647486        -2.91737         1.31540    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02364497     iterations=    22 aa     -1.52819        -2.63727         1.69405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61780657     iterations=     6 aa      1.04353        -2.39626        -1.30307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02364497     iterations=     9 aa    -0.507260        -1.19016        -1.95596    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14724342     iterations=    12 aa     -2.22809         1.28379        -1.26300    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14724342     iterations=     5 aa     -2.23025       -0.389643       -0.628496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61780657     iterations=     7 aa    -0.938654       -0.141465       -0.318800E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14724342     iterations=    14 aa      1.41299        -2.24800         1.34527    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31012257     iterations=     9 aa      2.45981        -1.17172         1.18664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28940401     iterations=     9 aa     0.103980        0.140577       -0.633934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28940401     iterations=    21 aa     0.985688E-01    0.143669       -0.563059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31012257     iterations=    12 aa    -0.422783E-01    0.847677        0.534795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28940401     iterations=     8 aa     -1.00567        -2.79425       -0.675034E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14724342     iterations=    10 aa      1.12969        -2.32182         1.27468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73325933     iterations=     8 aa     -1.18382       -0.433044         1.85874    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14724342     iterations=    14 aa     -1.77509        -1.28821       -0.128935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71517263     iterations=    20 aa      2.21964        0.446922       -0.711881    
guidesymopt> BEST orientation guidesym value     -21.14724342     for aa     -2.228088862         1.283786371        -1.263002725     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3469609     RMS=    0.6181026522E-02
guidesymcheck> mean and sd:         0.4298564913        0.3432268476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205679041        0.3519977298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6945210952        1.9225454080       -3.2206905151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14373 E=    -119.416434798988     steps=  112 RMS= 0.73489E-02 Markov E=    -120.346960937048     t=      882.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14374 E=    -119.583911617353     steps=   85 RMS= 0.65339E-02 Markov E=    -120.346960937048     t=      882.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14375 E=    -120.533612388028     steps=   65 RMS= 0.77039E-02 Markov E=    -120.346960937048     t=      882.2
guidesymopt> initial guidesym value for identity orientation=    -20.40950896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84887700    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42439140     iterations=    11 aa     0.346623E-03    0.375275E-01     1.87870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56859909     iterations=    10 aa      2.37560        -1.29715         1.17055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27404136     iterations=    12 aa      1.01254        -2.34000         1.21958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87469212     iterations=     9 aa     -1.00742        0.751840E-01     1.31898    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27404136     iterations=    12 aa     0.543496        0.777616        0.368826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87469212     iterations=    10 aa    -0.770288        0.532277        0.343518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84887700     iterations=    16 aa      1.75629        -1.99574        -1.53714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39833045     iterations=    10 aa    -0.236984         3.26055        0.440778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43640219     iterations=    12 aa    -0.288592       -0.405146        -2.43202    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27404136     iterations=     5 aa     0.992854        -1.00382        -2.76929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59331829     iterations=    27 aa     0.972220        -1.40451         1.04942    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27404136     iterations=    13 aa     0.988234        -1.01959        -2.78545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80161973     iterations=     9 aa      1.66708         1.52653        0.629696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87469212     iterations=     7 aa     -2.44720        -1.66938        -1.46394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87469212     iterations=    22 aa    -0.907807        0.318008        0.838050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06444762     iterations=    16 aa     -1.70614         1.24002        0.312846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43640219     iterations=    11 aa     0.519938         2.80146       -0.394462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80161973     iterations=    16 aa      1.12504         2.09375        0.966966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43640219     iterations=    22 aa     0.478261        0.138879         2.43717    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27404136     iterations=    13 aa    -0.112499        -2.32887        0.819851    
guidesymopt> BEST orientation guidesym value     -21.27404136     for aa      1.012541387        -2.340003031         1.219584171     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5336124     RMS=    0.7703935203E-02
guidesymcheck> mean and sd:         0.4226652775        0.3347163453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5244266124        1.5244266124       -3.0159011690
guidesymcheck> mean and sd:         0.4217706509        0.3539812413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8424067414        2.0885312644       -3.2504968839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14376 E=    -119.461474242792     steps=   63 RMS= 0.70726E-02 Markov E=    -120.533612388028     t=      882.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14377 E=    -120.089380608309     steps=   76 RMS= 0.77073E-02 Markov E=    -120.533612388028     t=      882.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14378 E=    -119.086306309820     steps=   99 RMS= 0.72328E-02 Markov E=    -120.533612388028     t=      882.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14379 E=    -118.392971458208     steps=  163 RMS= 0.77109E-02 Markov E=    -120.533612388028     t=      882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14380 E=    -120.085722998078     steps=   89 RMS= 0.63225E-02 Markov E=    -120.533612388028     t=      882.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14381 E=    -119.121733006081     steps=  101 RMS= 0.74850E-02 Markov E=    -120.533612388028     t=      882.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14382 E=    -119.686753351222     steps=   82 RMS= 0.62060E-02 Markov E=    -120.533612388028     t=      882.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14383 E=    -118.668976441617     steps=   70 RMS= 0.77748E-02 Markov E=    -120.533612388028     t=      882.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14384 E=    -120.243690751400     steps=   95 RMS= 0.69838E-02 Markov E=    -120.533612388028     t=      882.7
guidesymopt> initial guidesym value for identity orientation=    -20.49535024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60077375    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70696827     iterations=    14 aa      2.18371        0.406147         1.08393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42671306     iterations=     9 aa     -1.20977        0.475312       -0.246953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81126044     iterations=    12 aa      2.47274       -0.672488       -0.931680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31202592     iterations=    15 aa    -0.522781         1.99569        -1.55177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63625284     iterations=    15 aa      1.37465        -1.76035       -0.659449E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69314872     iterations=    14 aa     0.660989        0.933172        0.901898E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08392270     iterations=    11 aa    -0.672559        -2.13351        0.547244    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08392270     iterations=    16 aa      1.06611       -0.822825        -2.56515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22443991     iterations=     8 aa      1.03935       -0.861839       -0.378388E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29948621     iterations=    12 aa    -0.712036        0.799505        0.708415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52200566     iterations=     9 aa     -1.35262        -1.12187        -1.17516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46098621     iterations=     7 aa     0.146462        -2.61775       -0.959453    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08392270     iterations=    14 aa     -1.11503        -1.89434        0.297336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81126044     iterations=    28 aa     -1.10806         2.43821         1.08320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81126044     iterations=    18 aa     0.344451       -0.950560         2.17566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47351005     iterations=     8 aa     0.864317E-01    -1.50958         2.17936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36743673     iterations=     6 aa     0.405347       -0.240173E-01     2.19852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42671306     iterations=     9 aa      1.57233         1.32212         1.24575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29595732     iterations=    10 aa    -0.462618         1.45239       -0.322317    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14115423     iterations=     8 aa     0.736800         2.21623        -1.18521    
guidesymopt> BEST orientation guidesym value     -21.14115423     for aa     0.7368002884         2.216226887        -1.185207148     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2436908     RMS=    0.6983843966E-02
guidesymcheck> mean and sd:         0.4027763927        0.3111922001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7840892492        1.7840892492       -3.7747964779
guidesymcheck> mean and sd:         0.3815337905        0.2521372692 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14385 E=    -119.346720871482     steps=  103 RMS= 0.75903E-02 Markov E=    -120.243690751400     t=      882.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14386 E=    -119.779869173460     steps=   76 RMS= 0.71763E-02 Markov E=    -120.243690751400     t=      882.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14387 E=    -119.696964406928     steps=  114 RMS= 0.67181E-02 Markov E=    -120.243690751400     t=      882.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14388 E=    -119.695232238727     steps=  135 RMS= 0.71581E-02 Markov E=    -120.243690751400     t=      882.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14389 E=    -120.243309776236     steps=   90 RMS= 0.69555E-02 Markov E=    -120.243690751400     t=      883.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14390 E=    -119.520111481509     steps=   81 RMS= 0.63522E-02 Markov E=    -120.243309776236     t=      883.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14391 E=    -119.119960920836     steps=  141 RMS= 0.70883E-02 Markov E=    -120.243309776236     t=      883.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14392 E=    -120.218946327660     steps=   98 RMS= 0.68059E-02 Markov E=    -120.243309776236     t=      883.2
guidesymopt> initial guidesym value for identity orientation=    -20.47260079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56954925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91078584     iterations=    10 aa      2.34420        0.463749       -0.497536    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24594886     iterations=    12 aa    -0.870241         1.90444       -0.378602    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56348190     iterations=     9 aa      1.47014        -2.01928        0.913075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74650613     iterations=    23 aa    -0.673155        0.640881        0.197911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28344619     iterations=    11 aa     0.248783E-01   -0.554698        0.327905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40007255     iterations=    11 aa    -0.904635        -1.33424         1.61522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47625647     iterations=    11 aa     -1.48584        0.674322         2.33002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74650613     iterations=     8 aa     0.359787        -2.25228       -0.591393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51841428     iterations=    15 aa     0.880958         2.87606         1.21738    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24594886     iterations=    16 aa      1.24845        0.332356         1.93536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91078584     iterations=    14 aa    -0.669075       -0.455293       -0.201465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91078584     iterations=    21 aa      2.18970        0.870906       -0.322151    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24594886     iterations=    24 aa     0.163783         2.22172       -0.958199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28344619     iterations=     8 aa     -2.42586         1.45182        0.733447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29516988     iterations=    13 aa     0.111463        -1.58856       -0.671917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74650613     iterations=     7 aa      2.25002       -0.512810        0.692732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29516988     iterations=    13 aa     -1.47175        0.778759        0.905494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56954925     iterations=     8 aa     -1.86257        -2.39473       -0.959900E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35682281     iterations=     7 aa    -0.723285        -1.22364       -0.298763E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23581923     iterations=    16 aa      2.18621        -1.83871         1.48950    
guidesymopt> BEST orientation guidesym value     -21.24594886     for aa      1.248448813        0.3323564518         1.935358310     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2189463     RMS=    0.6805854210E-02
guidesymcheck> mean and sd:         0.3807386172        0.2726001170 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4101731452        0.3677085139 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.5380917718        1.7989065915       -3.8415957717
      34        2.1290644720        2.5045992531       -3.2760473512
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14393 E=     -119.3956573725 steps=   46 RMS= 0.73357E-02                               t=      883.2
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14394 E=     -119.8299693633 steps=  110 RMS= 0.75287E-02                               t=      883.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14395 E=    -120.022468019862     steps=   84 RMS= 0.78144E-02 Markov E=    -120.218946327660     t=      883.4
guidesymopt> initial guidesym value for identity orientation=    -20.49568773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03911846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49186340     iterations=     7 aa    -0.274631         2.07174        -1.68704    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84427452     iterations=    16 aa      2.12234        -1.63055        -1.44465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84427452     iterations=    11 aa    -0.935621       -0.405837       -0.733858    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84427452     iterations=    21 aa    -0.506320         2.31680         1.06573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38216963     iterations=     7 aa     -1.05567        -2.11802       -0.193093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60875202     iterations=    13 aa    -0.332231        -1.97126        0.580344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49186340     iterations=     9 aa    -0.695437         1.82542        -1.40058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84427452     iterations=    14 aa     0.382571        -1.13823         1.95588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49186340     iterations=     8 aa     -1.17197        -1.71008         1.65742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49342518     iterations=     5 aa     -2.29294         1.19419        0.250023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52055783     iterations=     7 aa     0.727600         1.28829       -0.831081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57701899     iterations=    15 aa    -0.226772        -3.08631        0.876764E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03911846     iterations=     9 aa      1.17045        0.789014E-01     1.60323    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03911846     iterations=     6 aa     -1.14143         1.77886       -0.210759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84427452     iterations=    24 aa     0.385402        -1.13829         1.95973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38216963     iterations=    10 aa     -1.18304        0.287531         2.94641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02842632     iterations=     9 aa     0.652721        0.569391       -0.120140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39890983     iterations=     9 aa      1.93297        0.400500        0.677495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02842632     iterations=    12 aa     0.842781        0.295733       -0.830347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57701899     iterations=    15 aa     -2.23881        -2.09996        0.164305E-01
guidesymopt> BEST orientation guidesym value     -21.03911846     for aa    -0.3546969739        -1.176315866        -1.860523348     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0224680     RMS=    0.7814361553E-02
guidesymcheck> mean and sd:         0.4559063613        0.3153869049 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412466902        0.3084051050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5011629949        2.7987303001       -3.3819965131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14396 E=    -119.216639647202     steps=  115 RMS= 0.78440E-02 Markov E=    -120.022468019862     t=      883.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14397 E=    -120.022502771770     steps=   63 RMS= 0.77731E-02 Markov E=    -120.022468019862     t=      883.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14398 E=    -120.111940133449     steps=   98 RMS= 0.70474E-02 Markov E=    -120.022502771770     t=      883.6
guidesymopt> initial guidesym value for identity orientation=    -20.27281255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01439312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12030700     iterations=    13 aa      1.57062       -0.543785        0.628250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22079534     iterations=     7 aa      2.67666        -1.12480         1.00192    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07835761     iterations=    12 aa     0.532562       -0.898848       -0.309070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06408724     iterations=    11 aa      1.85756        -1.30115        0.243903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12986667     iterations=    10 aa    -0.784915        -1.24644        -1.39471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01439312     iterations=    14 aa    -0.377242       -0.889290        0.697340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18770437     iterations=    12 aa      1.26165        -2.55034        0.689034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06408724     iterations=    15 aa      1.43091        -1.74517       -0.471566E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14831420     iterations=    10 aa      1.93256       -0.330045         2.21931    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07835761     iterations=    11 aa      1.17508        0.182921E-01     1.58343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06408724     iterations=    13 aa      2.41406       -0.992969E-02    0.848832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12986667     iterations=    12 aa    -0.863304        -1.21906        -1.48165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31972243     iterations=    10 aa     -1.07034         1.15025         1.24059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06408724     iterations=    18 aa     0.994458        -2.04444       -0.295875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77622675     iterations=    19 aa    -0.413488E-01     1.02294         1.48963    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07835761     iterations=    10 aa     -2.22997        -1.31031         1.45876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22079534     iterations=     9 aa     0.155549        0.650128        0.107340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01439312     iterations=    10 aa    -0.574135         2.36942         1.05907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01439312     iterations=    26 aa     -1.07023        0.123205        -1.66038    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07835761     iterations=     5 aa     -1.42752         1.54274        0.499664E-01
guidesymopt> BEST orientation guidesym value     -21.07835761     for aa      1.175077101        0.1829206962E-01     1.583428453     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1119401     RMS=    0.7047410769E-02
guidesymcheck> mean and sd:         0.4485998188        0.3711370081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7063985812        1.7063985812       -3.1400532105
guidesymcheck> mean and sd:         0.4264593799        0.3526675185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8672451521        2.9126861933       -3.6202712547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14399 E=    -119.424472646981     steps=   73 RMS= 0.55861E-02 Markov E=    -120.111940133449     t=      883.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14400 E=    -120.026354459187     steps=   76 RMS= 0.58554E-02 Markov E=    -120.111940133449     t=      883.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14401 E=    -120.112915645642     steps=   70 RMS= 0.74950E-02 Markov E=    -120.111940133449     t=      883.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14402 E=    -120.115294968310     steps=   77 RMS= 0.69915E-02 Markov E=    -120.112915645642     t=      883.8
guidesymopt> initial guidesym value for identity orientation=    -20.14859557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17877916    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51506579     iterations=    14 aa      1.24560       -0.146804        -1.40162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36636882     iterations=    14 aa    -0.838655        0.169454E-01    0.962090    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56996310     iterations=    10 aa     0.938323        0.156979        -1.01347    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75211660     iterations=    15 aa     0.281350        -1.16542         1.84695    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04369891     iterations=    15 aa     -2.34172       -0.335081         1.15685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25195623     iterations=    12 aa    -0.287954        0.264045        -1.86547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07787850     iterations=    22 aa      2.03052         1.06462        -1.55728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76826296     iterations=    11 aa      1.74404        -1.40205        0.162554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36638757     iterations=     9 aa     0.842761       -0.434682         2.85864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20619980     iterations=     8 aa     -1.19268        -2.18129       -0.156636    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04369891     iterations=     9 aa      1.13725       -0.108224         1.44216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69274015     iterations=    29 aa    -0.788699        0.733118        0.231656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36638757     iterations=    13 aa      2.37694         1.07476       -0.581039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19336997     iterations=     9 aa     -1.60950        0.703592E-01    -2.34740    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03357594     iterations=    19 aa    -0.942095        0.298289       -0.260895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56996310     iterations=     8 aa     0.629450        0.655332        0.174073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56996310     iterations=     9 aa    -0.515366         1.08439         2.37404    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27551717     iterations=     9 aa      2.08334       -0.580814         1.82660    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04369891     iterations=    11 aa     -2.33167       -0.226451         1.11378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76826296     iterations=     9 aa    -0.627159        0.657802        0.318835E-01
guidesymopt> BEST orientation guidesym value     -21.04369891     for aa      1.137253645       -0.1082237479         1.442164404     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1152950     RMS=    0.6991539682E-02
guidesymcheck> mean and sd:         0.4505734901        0.3519991675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4619529591        0.3716011511 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14403 E=    -119.265398004600     steps=   97 RMS= 0.73540E-02 Markov E=    -120.115294968310     t=      883.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14404 E=    -119.935611870490     steps=   68 RMS= 0.66225E-02 Markov E=    -120.115294968310     t=      883.9
guidesymopt> initial guidesym value for identity orientation=    -20.07397346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06541866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39251805     iterations=     7 aa    -0.634969         1.17100        -2.27178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77027787     iterations=     7 aa     0.177703        -1.14886         1.68025    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39251805     iterations=     9 aa      1.89084        -1.24349       -0.899244    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79097462     iterations=    17 aa      2.50323        0.608890         1.13241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26909346     iterations=    12 aa    -0.652400E-01   -0.212535         2.17009    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06541866     iterations=    27 aa      1.62181         2.00051        -1.42808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40840219     iterations=    16 aa     0.588725        -1.02842         2.70605    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06541866     iterations=     9 aa      1.15957       -0.161475E-01     1.56387    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06541866     iterations=     8 aa     -1.06075        -1.03209        -2.60631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28011692     iterations=    14 aa     -1.24594         1.10920       -0.844966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08370621     iterations=     7 aa     -2.68510       -0.348336       -0.560763    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06541866     iterations=     8 aa     -2.06605        0.703530        0.649628    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06541866     iterations=    13 aa      1.18122         2.15280        -1.29035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05869902     iterations=     6 aa     -1.33181        0.811803        0.188890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34838667     iterations=     9 aa      1.46933        -1.21245       -0.587906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12470311     iterations=    15 aa     0.362374        -2.41094        -2.13628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58948630     iterations=     8 aa     0.858447        0.377281       -0.624295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05869902     iterations=     8 aa     -1.41049        0.682026        0.341671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19307835     iterations=     8 aa      1.65697        -1.66212       -0.321306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17998201     iterations=     9 aa     0.638955        -1.65229        0.541657    
guidesymopt> BEST orientation guidesym value     -21.06541866     for aa      1.621813420         2.000511809        -1.428077558     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9356119     RMS=    0.6622468948E-02
guidesymcheck> mean and sd:         0.4365293405        0.3696433614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7604471446        1.7604471446       -2.9926743201
guidesymcheck> mean and sd:         0.4385992840        0.3662725092 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14405 E=    -120.521601274704     steps=  142 RMS= 0.63229E-02 Markov E=    -119.935611870490     t=      884.0
guidesymopt> initial guidesym value for identity orientation=    -19.98343278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28163331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15940694     iterations=    21 aa      1.35534       -0.624631        -2.52093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33379248     iterations=    17 aa     -1.90918        -2.38770         1.50476    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07212113     iterations=    11 aa     -2.10755        0.926159E-01    -1.31955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27714456     iterations=    11 aa    -0.845818         1.18932         2.43325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15940694     iterations=    14 aa      2.46963        -1.27489         1.62784    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48865176     iterations=     7 aa     0.394589         2.21850        0.715386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28163331     iterations=    10 aa     0.200399         1.00242        -1.70405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12689150     iterations=    15 aa    -0.119893         1.49302        0.197270    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48865176     iterations=    20 aa      1.94754        0.978795       -0.336058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95884061     iterations=    22 aa    -0.194523         1.48124        -1.96433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08430709     iterations=    13 aa     0.273575        -1.38946        0.299991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08430709     iterations=     8 aa    -0.424884        -1.36508       -0.520844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92008952     iterations=    15 aa     -1.86652        0.707725       -0.748245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10266736     iterations=    16 aa     0.172072         2.68930       -0.600259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86192857     iterations=     9 aa     -2.04018         1.78180        0.815563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04836526     iterations=    12 aa     -2.19503         1.10533         1.70162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08430709     iterations=    11 aa     0.445590         1.69090       -0.397984    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.48865176     iterations=     7 aa      2.01519        0.855336       -0.408797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14307321     iterations=    10 aa    -0.411838         1.31895        -2.51851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07212113     iterations=    16 aa      2.40395        -1.18650         1.96631    
guidesymopt> BEST orientation guidesym value     -20.48865176     for aa      1.947539023        0.9787946818       -0.3360578161     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5216013     RMS=    0.6322933988E-02
guidesymcheck> mean and sd:         0.4953166882        0.3784610904 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4765411389        0.3442417592 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14406 E=    -119.264728000222     steps=  196 RMS= 0.74939E-02 Markov E=    -120.521601274704     t=      884.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14407 E=    -120.266989274258     steps=   86 RMS= 0.74864E-02 Markov E=    -120.521601274704     t=      884.2
guidesymopt> initial guidesym value for identity orientation=    -19.85077969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43703682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15587804     iterations=    11 aa    -0.754050       -0.395911       -0.366269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95175798     iterations=    13 aa     -2.41410         2.13700        0.159162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40891095     iterations=    10 aa    -0.820550       -0.908641        -2.42998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95175798     iterations=    11 aa      2.86798       -0.952980       -0.858052E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28214294     iterations=    10 aa      1.93601        0.966454       -0.373837    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02723631     iterations=    13 aa    -0.894749        -1.37622         2.23604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16499262     iterations=    18 aa      1.91582         1.82290         1.71208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40891095     iterations=    17 aa     -2.15526        0.834783        0.639129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91458805     iterations=    15 aa    -0.947403         1.76348        0.416118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40891095     iterations=    13 aa      1.58927         2.05977        -1.21334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76698296     iterations=    10 aa     0.109745E-01    0.712635        -2.11723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15587804     iterations=    13 aa      2.40945       -0.623740       -0.900002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15587804     iterations=    13 aa      2.39988       -0.719347       -0.930829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19203698     iterations=    20 aa     -1.20918        -2.21657        -1.20408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19203698     iterations=    15 aa      2.10981       -0.792738        0.579809    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43703682     iterations=    13 aa      1.01757        0.404954       -0.802128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15587804     iterations=    10 aa    -0.235998E-01     2.47626        0.875182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75766182     iterations=     8 aa    -0.889090        0.389259E-01    -2.51525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88738595     iterations=     9 aa     -1.05254        -1.02391       -0.161652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15815328     iterations=     7 aa    -0.131666         1.04745         1.96513    
guidesymopt> BEST orientation guidesym value     -20.43703682     for aa     0.6884869109        0.8093145939        0.7664550359E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2669893     RMS=    0.7486357305E-02
guidesymcheck> mean and sd:         0.5080313413        0.3730652834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5522031186        0.4644530689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.1805268610        3.7770617407       -3.5709361161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14408 E=    -120.306638468377     steps=   86 RMS= 0.68825E-02 Markov E=    -120.266989274258     t=      884.3
guidesymopt> initial guidesym value for identity orientation=    -19.65261654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81042963    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12644519     iterations=    16 aa      1.86621       -0.921611        0.168317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65739781     iterations=    10 aa    -0.700004        -1.03554       -0.727939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90673540     iterations=     9 aa     -1.86234        0.568938       -0.574273    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.12644519     iterations=     8 aa     -1.13669       -0.572004         1.88751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03183216     iterations=    10 aa    -0.834208         1.03260         2.87860    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07824456     iterations=    17 aa     -2.11514        0.602171        0.585463    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.17235794     iterations=    14 aa      1.80493        -2.17800        -1.52375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07824456     iterations=    10 aa     -1.92242        -1.99682         1.51687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85627015     iterations=    13 aa    -0.990653E-01    0.197695        -2.15302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65739781     iterations=    10 aa     -2.13278         1.00509         1.58674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65739781     iterations=    13 aa      1.74151         1.14173        -1.05564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73702487     iterations=    19 aa    -0.682443         1.35007        0.736055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07824456     iterations=     8 aa     0.725311E-01    -1.08390        -1.30672    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.17909847     iterations=    12 aa      1.62353        -2.00172         1.50586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17598389     iterations=     9 aa    -0.914486        -2.45784       -0.963554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07824456     iterations=     8 aa    -0.888422         1.97999       -0.422576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01292866     iterations=    15 aa     0.294294        -2.50774        0.670328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17235794     iterations=     7 aa    -0.890467       -0.462595       -0.527676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80276545     iterations=     9 aa     0.580446        0.982131         2.40116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70396967     iterations=    20 aa     -2.91606        0.654304        0.121233    
guidesymopt> BEST orientation guidesym value     -20.17909847     for aa      1.623529075        -2.001724334         1.505864383     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3066385     RMS=    0.6882499439E-02
guidesymcheck> mean and sd:         0.5716992289        0.4739561819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.3251452476        2.3251452476       -3.5664352639
guidesymcheck> mean and sd:         0.5227568779        0.3981060971 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.7324017886        1.8572812766       -3.1780507545
      12        1.7874761230        3.7043235908       -3.2297271793
guidesymcheck> suggest replacing atom       12 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14409 E=     -120.0262106383 steps=   48 RMS= 0.79980E-02                               t=      884.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14410 E=     -119.3129646006 steps=   69 RMS= 0.70808E-02                               t=      884.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14411 E=    -119.456916254996     steps=   78 RMS= 0.45190E-02 Markov E=    -120.306638468377     t=      884.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14412 E=    -119.713556985268     steps=  116 RMS= 0.72294E-02 Markov E=    -120.306638468377     t=      884.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14413 E=    -118.467656159135     steps=   95 RMS= 0.79749E-02 Markov E=    -120.306638468377     t=      884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14414 E=    -119.385258095069     steps=   98 RMS= 0.45959E-02 Markov E=    -120.306638468377     t=      884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14415 E=    -119.020843437731     steps=   99 RMS= 0.78359E-02 Markov E=    -120.306638468377     t=      884.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14416 E=    -120.346922138166     steps=   82 RMS= 0.73255E-02 Markov E=    -120.306638468377     t=      884.7
guidesymopt> initial guidesym value for identity orientation=    -20.08936652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17646187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87239010     iterations=     6 aa     -1.20824       -0.552654        -1.65193    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37138974     iterations=    21 aa     -1.98863        0.956899        0.551421    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39103470     iterations=    17 aa      2.11197        0.783483         1.49093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37138974     iterations=    18 aa     -2.28969        0.277623        0.899860    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39103470     iterations=    16 aa     0.831940         1.36755        -2.15161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37138974     iterations=    18 aa     -2.22780        0.463787        0.813272    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39103470     iterations=    17 aa      2.11184        0.785057         1.49162    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70362107     iterations=    13 aa    -0.112047E-01     1.16398         1.37769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03040935     iterations=    21 aa    -0.128798E-01    -1.04221       -0.563334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38353662     iterations=     9 aa    -0.777743        0.856824       -0.226141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39103470     iterations=    16 aa     -1.49896        -1.89387        -1.70272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76303082     iterations=    11 aa    -0.471918         1.23236        0.641015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39103470     iterations=    13 aa     -1.38387       -0.307581E-01     1.45942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37138974     iterations=     9 aa     0.986454         2.20969        -1.13654    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70362107     iterations=    13 aa     -2.05138       -0.618001       -0.624553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38353662     iterations=    10 aa      2.10044       -0.279990E-01    0.873598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17258613     iterations=    12 aa    -0.329249       -0.824994        0.963193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95099901     iterations=    11 aa    -0.826049        0.744237        -1.57246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95099901     iterations=     8 aa    -0.830998        0.734176        -1.55513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98524261     iterations=     7 aa      2.93993       -0.223557        0.326326    
guidesymopt> BEST orientation guidesym value     -20.70362107     for aa    -0.1120474432E-01     1.163978165         1.377689550     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3469221     RMS=    0.7325507505E-02
guidesymcheck> mean and sd:         0.4443632700        0.3211371178 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6986384728        1.6986384728       -3.6074075256
guidesymcheck> mean and sd:         0.4790856098        0.3750669527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.9525526638        2.0417856560       -3.4618110677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14417 E=    -119.160092817017     steps=   98 RMS= 0.48867E-02 Markov E=    -120.346922138166     t=      884.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14418 E=    -120.347207512466     steps=   67 RMS= 0.79365E-02 Markov E=    -120.346922138166     t=      884.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14419 E=    -120.061435056495     steps=   56 RMS= 0.55392E-02 Markov E=    -120.347207512466     t=      884.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14420 E=    -119.557404823239     steps=   87 RMS= 0.57981E-02 Markov E=    -120.347207512466     t=      885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14421 E=    -120.145032309617     steps=   74 RMS= 0.76577E-02 Markov E=    -120.347207512466     t=      885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14422 E=    -119.572029291311     steps=   74 RMS= 0.76566E-02 Markov E=    -120.347207512466     t=      885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14423 E=    -120.345762514958     steps=   87 RMS= 0.76898E-02 Markov E=    -120.347207512466     t=      885.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14424 E=    -120.409518659153     steps=   82 RMS= 0.62767E-02 Markov E=    -120.345762514958     t=      885.1
guidesymopt> initial guidesym value for identity orientation=    -20.19682660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31407712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09306315     iterations=    26 aa     -1.81631        -2.14015        0.914721    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12150184     iterations=     8 aa     0.235421        -2.82567       -0.219619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26783425     iterations=     8 aa     -1.20119       -0.964891        -1.18186    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33085881     iterations=     9 aa     -1.43044        0.549807E-01     1.41508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26783425     iterations=    15 aa    -0.387058E-01    -1.43159        0.230344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26783425     iterations=    12 aa     0.422121         1.66219       -0.121469    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65308435     iterations=    19 aa     0.206527        -2.20634         1.03057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06679726     iterations=     8 aa      1.61828       -0.585961       -0.687500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28043975     iterations=    16 aa    -0.233582        0.940667       -0.609974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28043975     iterations=    16 aa      2.47770        0.496193         1.21260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02219359     iterations=    10 aa     -1.30637       -0.244161        0.858152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33085881     iterations=    14 aa    -0.389875         1.26026       -0.674686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26783425     iterations=     8 aa     0.648638         1.59752       -0.324357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26783425     iterations=    12 aa     -2.69083       -0.345985         2.24975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93765857     iterations=     6 aa    -0.566688        0.168165        -1.10669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06469561     iterations=    31 aa    -0.748074         2.42266       -0.911993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31407712     iterations=    18 aa     -2.23485         2.03257        0.102018E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65308435     iterations=    15 aa     0.837766        -2.19834         1.30664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90052705     iterations=    10 aa     -1.44524        0.229639        -1.82564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06469561     iterations=     9 aa    -0.378971         2.58156        -1.02396    
guidesymopt> BEST orientation guidesym value     -20.65308435     for aa     0.2065265744        -2.206336126         1.030573543     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4095187     RMS=    0.6276726408E-02
guidesymcheck> mean and sd:         0.5310084547        0.4743154536 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.9686800041        1.9686800041       -3.5487002010
      29        2.0997877550        2.0997877550       -3.5418949822
guidesymcheck> suggest replacing atom       29 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14425 E=     -119.4305045082 steps=   77 RMS= 0.78814E-02                               t=      885.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14426 E=     -119.3649517946 steps=  134 RMS= 0.53880E-02                               t=      885.3
guidesymcheck> mean and sd:         0.4616119862        0.3689769092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0057147680        2.6839437461       -3.5714967051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14427 E=    -119.978330354348     steps=   80 RMS= 0.63407E-02 Markov E=    -120.409518659153     t=      885.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14428 E=    -120.426969870402     steps=   76 RMS= 0.79888E-02 Markov E=    -120.409518659153     t=      885.4
guidesymopt> initial guidesym value for identity orientation=    -20.04249085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61322831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82066436     iterations=     9 aa     -1.42486       -0.561561        0.295810    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61322831     iterations=    14 aa     0.738565        0.788751        0.353231E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61322831     iterations=    17 aa     0.947998        0.544625       -0.498822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78425321     iterations=    12 aa     -1.35104        0.944750        -1.76408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30982538     iterations=     8 aa     -1.72001        -1.76450        -1.64846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27314747     iterations=    13 aa     -3.12547       -0.575590        0.218875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30009610     iterations=    11 aa      1.15777        0.456812         2.23674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30009610     iterations=    12 aa      1.60290         2.07523        -1.35081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29237005     iterations=    11 aa    -0.551788E-01     1.15257        -1.22083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65162055     iterations=     8 aa      1.30319       -0.229202        0.384843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22931562     iterations=     9 aa     0.405711E-01    -2.24704       -0.585147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10092145     iterations=    20 aa     -1.65888         1.07839         1.98348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27314747     iterations=    16 aa     -2.16636        -2.43342        0.132991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78425321     iterations=    12 aa      1.74413        0.336949       -0.420514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13164896     iterations=     6 aa      1.44648       -0.973080         1.82643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29237005     iterations=    16 aa     0.183955         1.19835        -1.57172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05653623     iterations=     9 aa     0.131840        0.538862        -1.79799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36522055     iterations=    11 aa     0.583821        -1.22857         2.59281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02742522     iterations=    13 aa      1.94530        -1.25840         1.73315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36522055     iterations=    12 aa     -1.45451         2.36449         1.44569    
guidesymopt> BEST orientation guidesym value     -20.61322831     for aa     0.5816273404        0.9191080770        0.3744208332     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4269699     RMS=    0.7988792575E-02
guidesymcheck> mean and sd:         0.4783542664        0.3933895694 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.9988986140        1.9988986140       -3.5474424341
guidesymcheck> mean and sd:         0.5069607233        0.4668055133 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        2.1060869484        2.5394848722       -3.5995716158
       4        2.1501205697        3.7995084698       -3.5849419301
guidesymcheck> suggest replacing atom        4 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14429 E=     -118.6403588985 steps=   94 RMS= 0.77987E-02                               t=      885.5
guidesymcheck> suggest replacing atom       20 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14430 E=     -119.3158224381 steps=  100 RMS= 0.63016E-02                               t=      885.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14431 E=    -119.528687043662     steps=  154 RMS= 0.77140E-02 Markov E=    -120.426969870402     t=      885.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14432 E=    -120.298119338561     steps=  128 RMS= 0.76393E-02 Markov E=    -120.426969870402     t=      885.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14433 E=    -119.273233038500     steps=   83 RMS= 0.58521E-02 Markov E=    -120.426969870402     t=      885.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14434 E=    -119.758442002276     steps=  116 RMS= 0.51804E-02 Markov E=    -120.426969870402     t=      885.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14435 E=    -120.427928267812     steps=   72 RMS= 0.66959E-02 Markov E=    -120.426969870402     t=      885.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14436 E=    -120.109403409901     steps=   81 RMS= 0.59290E-02 Markov E=    -120.427928267812     t=      885.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14437 E=    -120.214690610969     steps=   84 RMS= 0.69600E-02 Markov E=    -120.427928267812     t=      886.0
guidesymopt> initial guidesym value for identity orientation=    -20.02013845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70115311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41381455     iterations=    21 aa     0.789151         1.72280         3.33775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36397748     iterations=    12 aa      3.02076        0.942499        -1.28734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29438119     iterations=    11 aa    -0.346488E-01   -0.130840       -0.459678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29438119     iterations=    20 aa      2.97563        0.850285       -0.198184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12381847     iterations=     9 aa      2.71006         1.02893        0.749536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36397748     iterations=    20 aa      1.74164         2.10267        -1.15321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02374437     iterations=     9 aa     -1.55734       -0.106865        -2.01677    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70115311     iterations=     8 aa     0.391399        -2.24302         1.01412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29902003     iterations=    14 aa      2.00593        0.878617       -0.197086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36397748     iterations=     8 aa     0.957006         2.37618       -0.955451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11781341     iterations=    14 aa     -1.41891       -0.787404        -1.17305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39617363     iterations=    10 aa     0.400619         2.60020        0.784456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07926650     iterations=    12 aa      1.44853         1.01077         1.10240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29438119     iterations=    21 aa    -0.209887        0.502767E-02    -3.12509    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70115311     iterations=     8 aa     -2.27252        0.138231E-01    -1.00364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99536249     iterations=    10 aa      2.07709        0.481966        0.459279E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39617363     iterations=     9 aa      2.05342         1.32782        0.101729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36397748     iterations=    20 aa     0.313981       -0.765017       -0.498820    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70115311     iterations=    11 aa     0.182500        -2.23239        0.918352    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70115311     iterations=    12 aa    -0.714851        -2.00004        0.436856    
guidesymopt> BEST orientation guidesym value     -20.70115311     for aa    -0.7148506419        -2.000037684        0.4368555973     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2146906     RMS=    0.6959974527E-02
guidesymcheck> mean and sd:         0.4792786668        0.4613995948 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.8971445594        2.8971445594       -3.6459813047
guidesymcheck> mean and sd:         0.4645092677        0.3961264119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9736699556        2.1422480401       -3.3830243850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14438 E=    -120.093759099047     steps=   78 RMS= 0.76836E-02 Markov E=    -120.214690610969     t=      886.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14439 E=    -120.214302332622     steps=   68 RMS= 0.56815E-02 Markov E=    -120.214690610969     t=      886.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14440 E=    -119.986101473512     steps=  115 RMS= 0.62746E-02 Markov E=    -120.214302332622     t=      886.1
guidesymopt> initial guidesym value for identity orientation=    -20.23386301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37961893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21486648     iterations=     9 aa     0.315530        0.348090E-01    -1.83625    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54682913     iterations=    14 aa     -3.00990       -0.853963        -1.37058    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67848580     iterations=    18 aa     -2.32721        0.373033        -1.11222    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67848580     iterations=    18 aa     0.518900        0.888458        0.367240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60313376     iterations=    11 aa     0.890605        0.282682       -0.532033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12167555     iterations=    16 aa    -0.211888        -1.30870        -1.28987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37961893     iterations=     8 aa    -0.964259E-01   -0.669159E-01    -2.02431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54682913     iterations=    13 aa    -0.241169        0.849207       -0.619068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46981301     iterations=     8 aa     0.226120        -1.10373         1.87223    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54682913     iterations=    11 aa    -0.687611        0.547996        0.543425    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67848580     iterations=    12 aa     -2.25160         1.20941        -1.39356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22573053     iterations=    12 aa     0.595744        -1.26489         1.13160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13863982     iterations=     7 aa     -1.34460        0.395150       -0.826886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22573053     iterations=     9 aa    -0.533836         1.81784        0.715881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54682913     iterations=    19 aa    -0.994608        0.415976E-01     1.71163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46981301     iterations=    10 aa    -0.608848       -0.733859        0.243870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86755580     iterations=     9 aa     0.816136        -2.04921        0.500987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13863982     iterations=     9 aa     0.270406        -1.88608         2.36890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07574042     iterations=     8 aa     -1.53212       -0.287041        0.781702E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32020536     iterations=    15 aa     -1.75286         1.51620        0.253629    
guidesymopt> BEST orientation guidesym value     -20.67848580     for aa     0.5189003403        0.8884576232        0.3672398963     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9861015     RMS=    0.6274646554E-02
guidesymcheck> mean and sd:         0.4753395589        0.3735127177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7091073596        1.7091073596       -3.3768443861
guidesymcheck> mean and sd:         0.5195964507        0.5130053207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        3.1676242162        4.2173768876       -3.4128079451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14441 E=    -119.816489192571     steps=   68 RMS= 0.72440E-02 Markov E=    -119.986101473512     t=      886.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14442 E=    -118.549092801880     steps=  130 RMS= 0.65698E-02 Markov E=    -119.986101473512     t=      886.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14443 E=    -120.364184124451     steps=   97 RMS= 0.72018E-02 Markov E=    -119.986101473512     t=      886.3
guidesymopt> initial guidesym value for identity orientation=    -20.17044735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25261698    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46012450     iterations=     9 aa     -2.34810        0.566628        0.615446    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16624829     iterations=    17 aa     0.311085E-01    -2.02832        -2.28774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02931644     iterations=    10 aa     0.210437         2.29029        0.351853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99825999     iterations=    12 aa    -0.870541E-01    -2.31496        -1.98868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25261698     iterations=    12 aa     0.575565E-01   -0.884421E-01     1.14199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25261698     iterations=     9 aa     -1.10408         2.84082        0.544082E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51788076     iterations=    14 aa     -2.08081       -0.752073       -0.418258    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51788076     iterations=    10 aa     -1.31063        -1.75627        0.239460    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51788076     iterations=    18 aa      1.07517       -0.561810        -2.17092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39246816     iterations=    12 aa     0.534850        -1.14168         2.39798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99069768     iterations=    10 aa     0.357726        -1.34348        -1.93793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12527356     iterations=     9 aa    -0.607106        -1.46516         1.58039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49295608     iterations=    22 aa    -0.965011        -2.30713       -0.973975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49295608     iterations=     7 aa      1.84432        -1.37133        0.342187    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25261698     iterations=    10 aa     -2.22541         2.11542        0.110647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88666990     iterations=    14 aa     0.138416        0.547953         2.22719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70822672     iterations=    11 aa    -0.824322        -1.74150        -2.04585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46012450     iterations=    18 aa     0.290233       -0.776081       -0.647031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44975404     iterations=    26 aa      1.09693        0.371016E-01     1.55829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79801915     iterations=     7 aa    -0.907192E-01     1.57155        -1.08985    
guidesymopt> BEST orientation guidesym value     -20.51788076     for aa      1.075172183       -0.5618100587        -2.170921058     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3641841     RMS=    0.7201821676E-02
guidesymcheck> mean and sd:         0.4612342565        0.2936113183 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5184886088        0.4226986466 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.7566026246        3.9437862049       -3.2819210752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14444 E=    -119.407119722041     steps=  206 RMS= 0.76112E-02 Markov E=    -120.364184124451     t=      886.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14445 E=    -120.048256911009     steps=   99 RMS= 0.57020E-02 Markov E=    -120.364184124451     t=      886.5
guidesymopt> initial guidesym value for identity orientation=    -20.00770956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38537063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08563344     iterations=     9 aa     0.236541       -0.113339         2.99534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10770263     iterations=    12 aa     0.878255       -0.849610       -0.435570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20659648     iterations=    13 aa     -2.94499         1.12054       -0.373020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16785361     iterations=    18 aa     0.649694         1.08018       -0.179394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33459785     iterations=     8 aa    -0.363068         2.40920         1.37197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21753134     iterations=    15 aa     0.661029         2.64252        -1.62078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20659648     iterations=    10 aa    -0.361578        -2.88237        0.367474E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29068418     iterations=    11 aa    -0.158897       -0.942555        -1.49309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20100161     iterations=    11 aa     -1.02278        -1.30559        -1.19766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21192928     iterations=    19 aa      1.05711         1.46974        0.956096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97031565     iterations=    10 aa     -1.11494        0.207311       -0.168369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33459785     iterations=     8 aa     -1.05783        0.788690        -1.99849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05608297     iterations=    13 aa     0.899721         1.97208        -1.33585    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38537063     iterations=    14 aa      2.11955        -1.60736        -1.29901    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81154408     iterations=     8 aa     -1.34080        -1.68054        0.126540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29165873     iterations=    11 aa     -1.92265       -0.688752E-01    -1.06738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17636982     iterations=    13 aa      1.28862       -0.993731         2.09674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20659648     iterations=    11 aa     0.891679E-01    0.221370       -0.302583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42353918     iterations=    17 aa    -0.439975        0.934619       -0.655088    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81154408     iterations=    10 aa     0.604816        0.792624        0.238707    
guidesymopt> BEST orientation guidesym value     -20.81154408     for aa     -1.340799350        -1.680537543        0.1265404772     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0482569     RMS=    0.5702020549E-02
guidesymcheck> mean and sd:         0.4700481328        0.3652329720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6702940330        1.6702940330       -3.1975510393
guidesymcheck> mean and sd:         0.4669081366        0.3525946316 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14446 E=    -119.731634521778     steps=  101 RMS= 0.60206E-02 Markov E=    -120.048256911009     t=      886.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14447 E=    -120.146277807080     steps=  136 RMS= 0.74600E-02 Markov E=    -120.048256911009     t=      886.7
guidesymopt> initial guidesym value for identity orientation=    -20.12766390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44927325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36971396     iterations=     9 aa      1.01989        0.457022       -0.846338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37573035     iterations=    20 aa      2.40589       -0.347208        -1.18927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38855748     iterations=    14 aa      1.69044         1.76815       -0.135585    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48083957     iterations=     8 aa    -0.818668        0.572643        0.581453    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48083957     iterations=     7 aa     0.461510        -2.15167       -0.493642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37573035     iterations=    14 aa    -0.854178         2.20644         1.07561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98129090     iterations=    14 aa     -1.48303        -1.65207        0.995235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46512065     iterations=     9 aa      1.15611        0.528515         2.03392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37573035     iterations=    11 aa    -0.223889        -1.00148        0.711855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46512065     iterations=     7 aa     0.110457        -1.12585        -1.37478    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50615947     iterations=     7 aa     0.990777       -0.299579        -1.82329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48083957     iterations=     9 aa     0.489094        -2.14294       -0.479016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44319076     iterations=    10 aa     -2.16399        0.791690        0.390286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20017311     iterations=    15 aa      1.20316         1.37263         1.05502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17049495     iterations=    12 aa     -1.99112        -1.29330        0.964108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44927325     iterations=    15 aa     -1.36756       -0.775721        -2.87135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02965301     iterations=     8 aa      2.25327       -0.262997         1.38083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18886467     iterations=    11 aa     0.548477         1.26721        -2.47036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04623998     iterations=    10 aa    -0.559378        -1.84203        0.982037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37573035     iterations=    25 aa      2.41037       -0.777033        -1.32609    
guidesymopt> BEST orientation guidesym value     -20.50615947     for aa     0.9907767519       -0.2995786988        -1.823287318     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1462778     RMS=    0.7460044710E-02
guidesymcheck> mean and sd:         0.4824271741        0.3691486963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8896042487        1.8896042487       -2.4993024758
guidesymcheck> mean and sd:         0.5235506560        0.4335137035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.2398278098        3.2859801733       -3.2165876098
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14448 E=    -120.268385402532     steps=   79 RMS= 0.60237E-02 Markov E=    -120.146277807080     t=      886.8
guidesymopt> initial guidesym value for identity orientation=    -20.27773358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30282242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06654203     iterations=     8 aa     -1.85085        0.144056       -0.608514    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68169416     iterations=    13 aa     -1.02789       -0.166605         1.56438    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74774307     iterations=     7 aa      1.03069       -0.356491        0.568810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43447775     iterations=    11 aa      1.00064         1.69331         1.42634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48097574     iterations=     9 aa     0.119754         1.05190        -1.32785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30282242     iterations=     8 aa     0.221739E-01   -0.319472E-01   -0.762217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43447775     iterations=    10 aa      1.54089       -0.926302       -0.835587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72058667     iterations=    14 aa      2.23467        -1.71622        -1.52136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43447775     iterations=    10 aa     0.958258        -1.78244        -1.55471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43447775     iterations=    17 aa      1.66050        0.518190        0.400607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68169416     iterations=    20 aa     0.757228        -2.15112       -0.589160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95137281     iterations=    11 aa      2.35115        0.482488        0.236532E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48097574     iterations=    11 aa     -1.20473       -0.384067         2.27795    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74774307     iterations=     7 aa     0.943755       -0.519921        0.261856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07197003     iterations=    10 aa    -0.553866         1.03522        0.201962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64282146     iterations=     7 aa     0.736269E-01   -0.770367         1.35321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68169416     iterations=    18 aa     0.151874        -2.36191       -0.863143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72058667     iterations=    11 aa     0.167740         2.20418        0.589387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68169416     iterations=    24 aa      1.80929         2.13583         1.39999    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74774307     iterations=    29 aa     0.322633        -1.09698        -1.14079    
guidesymopt> BEST orientation guidesym value     -20.74774307     for aa     0.3226333908        -1.096975455        -1.140793415     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2683854     RMS=    0.6023697492E-02
guidesymcheck> mean and sd:         0.4562112347        0.3625618186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.1895735191        2.1895735191       -3.8834151047
guidesymcheck> mean and sd:         0.4632755504        0.3559645810 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14449 E=    -119.817415054334     steps=  102 RMS= 0.79432E-02 Markov E=    -120.268385402532     t=      886.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14450 E=    -119.697636499394     steps=   76 RMS= 0.56681E-02 Markov E=    -120.268385402532     t=      886.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14451 E=    -118.961841359499     steps=  173 RMS= 0.69257E-02 Markov E=    -120.268385402532     t=      887.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14452 E=    -120.057394025554     steps=   65 RMS= 0.79119E-02 Markov E=    -120.268385402532     t=      887.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14453 E=    -120.261454076443     steps=  105 RMS= 0.73327E-02 Markov E=    -120.268385402532     t=      887.1
guidesymopt> initial guidesym value for identity orientation=    -20.23597727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72407012    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72407012     iterations=     9 aa    -0.961149         2.31451        0.902496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36120647     iterations=    11 aa    -0.953299        0.351754         1.37158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36753205     iterations=    12 aa      1.98226        -2.52029       -0.136161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36753205     iterations=    20 aa    -0.193675        -3.24267       -0.300151E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44908729     iterations=    10 aa     -1.10286        -2.41236        -1.36278    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72407012     iterations=    12 aa    -0.240354         2.38849        0.647849    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72407012     iterations=    15 aa     0.188334         2.34809        0.476711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31213693     iterations=    13 aa     -1.56228        0.508929       -0.467191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63635842     iterations=    18 aa     -1.88862         1.47059        0.501007E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72407012     iterations=    10 aa      1.37255         1.85573       -0.848681E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44908729     iterations=    11 aa     -1.29880        -2.37343        -1.40390    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39808081     iterations=    12 aa     -1.47965       -0.422833E-01   -0.198577    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99377876     iterations=     8 aa     0.283317        -1.02744        -1.08533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51440941     iterations=    17 aa     -1.03171         2.17222       -0.828343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19867418     iterations=    12 aa     0.378582E-01    -1.62146       -0.192546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36120647     iterations=    16 aa    -0.390397E-01    0.957358       -0.799585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34261090     iterations=     8 aa     0.903762       -0.496937         2.40345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51440941     iterations=    18 aa     0.731091        0.829465         2.13983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28073326     iterations=     9 aa     -1.06964        -1.23900         2.18474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28073326     iterations=     8 aa    -0.104777        -2.22049        -1.47810    
guidesymopt> BEST orientation guidesym value     -20.99377876     for aa     0.2833168056        -1.027436260        -1.085328370     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2614541     RMS=    0.7332659211E-02
guidesymcheck> mean and sd:         0.4393382071        0.3571885030 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8750912072        1.8750912072       -3.8481861378
guidesymcheck> mean and sd:         0.4877330567        0.4595344166 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8750912072        2.1797066859       -3.8864869635
      29        2.3735858624        2.9538863343       -3.4916278186
guidesymcheck> suggest replacing atom       29 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14454 E=     -119.0315344237 steps=   44 RMS= 0.55976E-02                               t=      887.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14455 E=     -119.6533048295 steps=   56 RMS= 0.74712E-02                               t=      887.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14456 E=    -120.509286221874     steps=  111 RMS= 0.75213E-02 Markov E=    -120.261454076443     t=      887.3
guidesymopt> initial guidesym value for identity orientation=    -20.21003475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24193716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48592801     iterations=     9 aa     -2.14683       -0.570646E-01   -0.998688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95927997     iterations=     9 aa    -0.281517        0.691218        0.437879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24193716     iterations=    13 aa      3.11829       -0.105653        0.563261E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34442471     iterations=    11 aa      1.61941       -0.974047       -0.656046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38968266     iterations=    12 aa     -1.03831        0.271437E-01     1.05815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32335903     iterations=    12 aa     -2.57832        -1.48270       -0.185731    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48592801     iterations=    12 aa     -1.41756        -1.40309       -0.635638E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48592801     iterations=    18 aa     -2.20841        0.494860        -1.26891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43913728     iterations=    14 aa     -2.34306        -1.44408        -1.40271    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43199840     iterations=     9 aa    -0.784935       -0.298873       -0.462738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21328628     iterations=    11 aa     -1.46424       -0.209134        0.113750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38968266     iterations=     7 aa     0.206862         1.19583        -2.05107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11055583     iterations=    11 aa    -0.559390       -0.179092E-02   -0.170007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43199840     iterations=    10 aa    -0.893135        0.495211        -2.07689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43199840     iterations=    14 aa    -0.895017        0.705936E-01    -1.29120    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32690147     iterations=    24 aa     -1.26063       -0.549405        -2.64127    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90055326     iterations=     7 aa      1.30742         2.18050        -1.43726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94906744     iterations=    13 aa      1.59299       -0.140146       -0.934220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10317319     iterations=    12 aa     0.229799        0.376717         2.66123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32335903     iterations=    13 aa    -0.336770        -2.92496        0.827591E-01
guidesymopt> BEST orientation guidesym value     -20.90055326     for aa      1.307423908         2.180498350        -1.437258014     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5092862     RMS=    0.7521273568E-02
guidesymcheck> mean and sd:         0.4259113674        0.3504733719 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4818287020        1.4818287020       -3.3816928205
      33        1.7734656301        1.7734656301       -3.9237642333
guidesymcheck> suggest replacing atom       33 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14457 E=     -120.1424645764 steps=  120 RMS= 0.78123E-02                               t=      887.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14458 E=     -119.1996622635 steps=   56 RMS= 0.63165E-02                               t=      887.4
guidesymcheck> mean and sd:         0.4387556591        0.3527528685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6567631072        2.0312421283       -3.2560443190
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14459 E=    -119.422183673303     steps=  123 RMS= 0.42143E-02 Markov E=    -120.509286221874     t=      887.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14460 E=    -119.972060086880     steps=   99 RMS= 0.74052E-02 Markov E=    -120.509286221874     t=      887.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14461 E=    -119.342007587081     steps=   91 RMS= 0.73606E-02 Markov E=    -120.509286221874     t=      887.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14462 E=    -118.866674355918     steps=  143 RMS= 0.77282E-02 Markov E=    -120.509286221874     t=      887.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14463 E=    -119.928429466523     steps=   67 RMS= 0.78640E-02 Markov E=    -120.509286221874     t=      887.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14464 E=    -120.364186291180     steps=  101 RMS= 0.65337E-02 Markov E=    -120.509286221874     t=      887.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14465 E=    -119.928338542295     steps=   98 RMS= 0.65767E-02 Markov E=    -120.509286221874     t=      887.8
guidesymopt> initial guidesym value for identity orientation=    -19.76963576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92111982    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.95346425     iterations=     7 aa     -2.18399       -0.324482        -2.13498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92111982     iterations=    12 aa    -0.163010        0.990034E-01   -0.819347    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27836460     iterations=     8 aa     -2.02057        0.824662        0.206171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16024647     iterations=    15 aa     0.250098        -2.37867        0.793025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76905765     iterations=    11 aa    -0.552930        -1.58241         1.29176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91310636     iterations=     9 aa     -1.16865       -0.176927        0.243204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16024647     iterations=    18 aa     -2.35410         1.40439        -1.28750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14243901     iterations=     9 aa      1.26778       -0.564018         1.63619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20137528     iterations=    11 aa    -0.568743        -2.08626        0.569936    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02210258     iterations=    13 aa    -0.961342        0.191595         1.59932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16024647     iterations=    18 aa      1.07899       -0.544252        -2.49800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94090333     iterations=     9 aa    -0.181781        -2.43258         1.04990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11266297     iterations=    18 aa      1.23429        0.355164         1.94703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02210258     iterations=    19 aa    -0.877176        0.335552         1.28928    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.28004829     iterations=    16 aa    -0.945181        0.260123E-01    -1.86146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07467055     iterations=    16 aa    -0.422674        -1.85841         1.92634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58767180     iterations=     9 aa      1.96940         1.04077         2.29997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16024647     iterations=     8 aa    -0.215188        0.981139         1.64217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00330169     iterations=    10 aa      1.17329        -1.97387       -0.181584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15512700     iterations=    17 aa     -1.06467       -0.507306E-01     1.27169    
guidesymopt> BEST orientation guidesym value     -20.28004829     for aa    -0.9451812362        0.2601226467E-01    -1.861457766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9283385     RMS=    0.6576743068E-02
guidesymcheck> mean and sd:         0.5251095465        0.4155861038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.3259632396        2.3259632396       -3.6841739412
guidesymcheck> mean and sd:         0.5382973507        0.4672438105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.5839822123        3.3379448203       -3.5152524812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14466 E=    -118.794643994793     steps=   92 RMS= 0.66632E-02 Markov E=    -119.928338542295     t=      887.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14467 E=    -119.638337762633     steps=   82 RMS= 0.76179E-02 Markov E=    -119.928338542295     t=      887.9
guidesymopt> initial guidesym value for identity orientation=    -19.81044403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00246424    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00246424     iterations=    10 aa    -0.758666E-01    0.103947        -1.02700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97327219     iterations=    15 aa     0.966716       -0.524044        -1.76764    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25059525     iterations=    15 aa      1.17973        -2.24997         1.09948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83226488     iterations=    16 aa     0.115568       -0.270775         2.39015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70656600     iterations=     7 aa     0.285610        0.121779        0.383297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83712720     iterations=    11 aa     -1.10225        -1.34323        -1.28246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80320499     iterations=     8 aa      1.53861         1.54060         1.07626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84118604     iterations=    13 aa     0.529236        -1.33097         1.67225    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.32934126     iterations=    16 aa    -0.389756         2.40396        0.739373    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.32934126     iterations=    20 aa     0.581221         2.26153        0.348914    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.32934126     iterations=    16 aa      2.51548        0.261676E-01   -0.913443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97327219     iterations=    18 aa     -1.32748         2.43459        -1.41930    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59225010     iterations=     8 aa     -1.51021       -0.144157        -2.22698    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.32934126     iterations=    11 aa     -1.05459        0.643996        -2.79226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13851670     iterations=    15 aa      2.35826       -0.360244E-01    0.649830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80320499     iterations=    16 aa    -0.834505        -1.03516         1.70852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25059525     iterations=    21 aa      1.28738        -2.21758         1.13142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18935380     iterations=     7 aa    -0.765706        0.440979        0.619253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01074300     iterations=    16 aa      1.17389        -1.40516        -1.39249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83712720     iterations=    13 aa      1.46036       -0.946922         1.29281    
guidesymopt> BEST orientation guidesym value     -20.32934126     for aa      2.515476328        0.2616763358E-01   -0.9134426590     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6383378     RMS=    0.7617897501E-02
guidesymcheck> mean and sd:         0.5232735550        0.4529929209 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.9026472951        1.9026472951       -3.0830741241
      21        2.5408497678        2.5408497678       -3.6037617746
guidesymcheck> suggest replacing atom       21 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14468 E=     -119.6382841072 steps=   35 RMS= 0.62463E-02                               t=      888.0
guidesymcheck> suggest replacing atom       12 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14469 E=     -120.4815873165 steps=  126 RMS= 0.74703E-02                               t=      888.1
guidesymcheck> mean and sd:         0.5132881167        0.4665359477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        3.0117703803        3.6114499961       -3.6197415524
guidesymcheck> new minimum improves the energy from     -119.6383378     to     -120.4815873    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14470 E=    -120.082266156532     steps=  120 RMS= 0.56201E-02 Markov E=    -120.481587316539     t=      888.1
guidesymopt> initial guidesym value for identity orientation=    -19.83410497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32495747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13061463     iterations=    11 aa    -0.458502E-01    -2.10452        -2.26905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98036556     iterations=    13 aa      1.51078        -1.52547        0.287816    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69160169     iterations=     8 aa     0.951343        0.974390         2.51852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30522918     iterations=    14 aa     0.705146        -1.00694         2.37563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92693514     iterations=    10 aa     -1.46017         1.30966        0.684640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13061463     iterations=    11 aa     0.940007         1.47990         1.64793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32495747     iterations=     9 aa      2.23675         1.18046         1.17679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42286158     iterations=    10 aa     0.102067         1.00242         1.11928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32495747     iterations=    13 aa      1.97603        -1.00475        0.239647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83670589     iterations=     8 aa     0.409333        -1.20509         1.03304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00639691     iterations=    14 aa      2.67359         1.50286        0.350392    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69160169     iterations=    13 aa     -1.00391        -1.18843        -2.90265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17510931     iterations=    10 aa    -0.611329        -2.55798         1.04256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98969420     iterations=    14 aa      1.28777        -1.54500        -1.79969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00639691     iterations=    11 aa      1.37639         2.89881        0.350274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83670589     iterations=    19 aa      1.10927       -0.958529         1.91876    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69160169     iterations=    12 aa      1.06842        0.405588         1.77532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42286158     iterations=    10 aa    -0.138939         1.05462         1.54066    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69160169     iterations=    12 aa     0.407947         2.42597        -1.18350    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69160169     iterations=    10 aa      1.06975        0.375515         1.73077    
guidesymopt> BEST orientation guidesym value     -20.69160169     for aa     0.9513426499        0.9743903328         2.518515862     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4815873     RMS=    0.5620077432E-02
guidesymcheck> mean and sd:         0.5118341663        0.5084413208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        3.2737503918        3.2737503918       -3.4619313628
guidesymcheck> mean and sd:         0.4547639047        0.3647802257 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.6304319001        2.5922082749       -3.8044514523
      34        1.6452345554        2.2368316039       -3.4245425140
guidesymcheck> suggest replacing atom       34 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14471 E=     -119.0126044445 steps=   58 RMS= 0.58730E-02                               t=      888.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14472 E=     -119.3231462579 steps=  113 RMS= 0.73202E-02                               t=      888.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14473 E=    -119.976570013127     steps=  128 RMS= 0.63075E-02 Markov E=    -120.481587316539     t=      888.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14474 E=    -120.737784490678     steps=  123 RMS= 0.74682E-02 Markov E=    -120.481587316539     t=      888.4
guidesymopt> initial guidesym value for identity orientation=    -19.80738473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47580889    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38105361     iterations=    17 aa     -2.12670       -0.627282       -0.573281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99890321     iterations=    10 aa      1.26356        -2.60718       -0.118440    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68636072     iterations=    10 aa      1.07917        0.470147E-01     1.27776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97220860     iterations=    16 aa     0.237085        0.145082         2.98371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71985278     iterations=     9 aa      1.94584       -0.440881        -2.22221    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68636072     iterations=     9 aa     0.460903       -0.922850       -0.819778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47580889     iterations=    14 aa    -0.348393        0.800598       -0.662215    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68636072     iterations=    16 aa     0.982640       -0.281920        0.693217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47580889     iterations=    21 aa    -0.294093        -2.44258       -0.867570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06630261     iterations=     9 aa     -1.41481       -0.372143E-02    -1.61666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38105361     iterations=    19 aa      1.08844        -2.27289         1.26888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71985278     iterations=    11 aa     -2.03379       -0.100778        -1.69104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21562333     iterations=    18 aa     -1.26301         2.56072        0.871962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06630261     iterations=    10 aa      2.10609        0.780384E-01    -1.18370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97950781     iterations=    10 aa     0.206404       -0.566788E-01    -1.39208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09393041     iterations=    12 aa     0.965204         1.81015        -1.39999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12216616     iterations=     9 aa     -1.41226        -1.04559         1.03930    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68636072     iterations=     9 aa    -0.636286         2.13882       -0.710899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38105361     iterations=     5 aa     0.882113        0.464542       -0.562338    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68636072     iterations=    18 aa      1.04424        0.827447         2.36880    
guidesymopt> BEST orientation guidesym value     -20.68636072     for aa      1.079165806        0.4701469742E-01     1.277762506     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7377845     RMS=    0.7468190956E-02
guidesymcheck> mean and sd:         0.5085255184        0.4966597883 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.9157747633        2.9157747633       -3.4590441123
guidesymcheck> mean and sd:         0.5114744544        0.5035697668 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        2.0821464635        2.4281881394       -3.3699745116
      56        2.4186894461        3.3630977333       -3.6827135401
guidesymcheck> suggest replacing atom       56 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14475 E=     -120.7376398357 steps=   72 RMS= 0.71881E-02                               t=      888.5
guidesymcheck> suggest replacing atom       10 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14476 E=     -119.9380088362 steps=   48 RMS= 0.69079E-02                               t=      888.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14477 E=    -119.670453716084     steps=   91 RMS= 0.72684E-02 Markov E=    -120.737784490678     t=      888.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14478 E=    -119.974463630199     steps=   77 RMS= 0.74822E-02 Markov E=    -120.737784490678     t=      888.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14479 E=    -120.246565543329     steps=   64 RMS= 0.70873E-02 Markov E=    -120.737784490678     t=      888.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14480 E=    -119.776467330820     steps=  147 RMS= 0.75867E-02 Markov E=    -120.737784490678     t=      888.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14481 E=    -118.691281980281     steps=  116 RMS= 0.60469E-02 Markov E=    -120.737784490678     t=      888.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14482 E=    -120.102813187967     steps=  172 RMS= 0.73294E-02 Markov E=    -120.737784490678     t=      888.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14483 E=    -119.660909938881     steps=  123 RMS= 0.52384E-02 Markov E=    -120.737784490678     t=      889.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14484 E=    -119.935030528864     steps=  106 RMS= 0.71343E-02 Markov E=    -120.737784490678     t=      889.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14485 E=    -119.136571184861     steps=  100 RMS= 0.78597E-02 Markov E=    -120.737784490678     t=      889.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14486 E=    -118.253731546568     steps=  119 RMS= 0.73942E-02 Markov E=    -120.737784490678     t=      889.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14487 E=    -120.737116620022     steps=   80 RMS= 0.69292E-02 Markov E=    -120.737784490678     t=      889.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14488 E=    -120.506537876222     steps=  129 RMS= 0.69435E-02 Markov E=    -120.737116620022     t=      889.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14489 E=    -120.385814060365     steps=  110 RMS= 0.63993E-02 Markov E=    -120.737116620022     t=      889.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14490 E=    -119.466693156270     steps=  175 RMS= 0.69132E-02 Markov E=    -120.737116620022     t=      889.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14491 E=    -119.912860433030     steps=  101 RMS= 0.71499E-02 Markov E=    -120.737116620022     t=      889.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14492 E=    -120.737452442698     steps=   68 RMS= 0.73320E-02 Markov E=    -120.737116620022     t=      889.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14493 E=    -119.511381075488     steps=  104 RMS= 0.67560E-02 Markov E=    -120.737452442698     t=      889.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14494 E=    -119.331644259591     steps=  115 RMS= 0.60297E-02 Markov E=    -120.737452442698     t=      889.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14495 E=    -120.737633180375     steps=  108 RMS= 0.68263E-02 Markov E=    -120.737452442698     t=      889.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14496 E=    -120.738001762784     steps=  101 RMS= 0.48014E-02 Markov E=    -120.737633180375     t=      889.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14497 E=    -120.697042391276     steps=   72 RMS= 0.59657E-02 Markov E=    -120.738001762784     t=      889.8
guidesymopt> initial guidesym value for identity orientation=    -19.82740615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74886898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09731305     iterations=     8 aa      1.77038       -0.954479       -0.422843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10655456     iterations=     9 aa      2.27328         1.72432       -0.971179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52813593     iterations=    12 aa      2.09136        -1.86061         1.56227    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78007940     iterations=    15 aa     -1.34304         1.66988       -0.286930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74886898     iterations=     9 aa    -0.864546        0.297225        0.918439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74886898     iterations=    16 aa    -0.856901        0.311444        0.885986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10655456     iterations=     7 aa    -0.219717       -0.700414        -1.45310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74886898     iterations=     9 aa     0.586331        0.993743        -2.34922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98883730     iterations=     9 aa      1.32391         2.71858       -0.272576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40208097     iterations=    10 aa     -3.22759        0.361715         1.17314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52813593     iterations=    17 aa    -0.148651        -2.23971        0.833929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09731305     iterations=     9 aa     0.568686E-01    -2.47207        -1.58297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32960829     iterations=    13 aa     -1.85852         1.63996       -0.866196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96050604     iterations=    17 aa     0.809695        -2.70008        0.866558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10655456     iterations=    10 aa     0.891902         2.44472       -0.649693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04950207     iterations=    16 aa      1.94362        -2.14142       -0.787226E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12693176     iterations=    10 aa     -2.77506        0.893976         2.00429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52813593     iterations=    11 aa     0.900095        0.503492       -0.488335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74886898     iterations=    14 aa     0.395975E-03    -2.38712       -0.763297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49582763     iterations=    24 aa    -0.404262       -0.742152        0.508299    
guidesymopt> BEST orientation guidesym value     -20.78007940     for aa     -1.343039715         1.669879819       -0.2869301972     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6970424     RMS=    0.5965696690E-02
guidesymcheck> mean and sd:         0.4892725122        0.4803504668 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.9415813229        1.9415813229       -3.8741493787
      56        2.3065186016        2.3065186016       -3.7124922052
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14498 E=     -119.2158272237 steps=   72 RMS= 0.66440E-02                               t=      889.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14499 E=     -119.5545741507 steps=   52 RMS= 0.77888E-02                               t=      889.9
guidesymcheck> mean and sd:         0.4854786273        0.4419650755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.3914331126        2.7198671857       -3.2217322291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14500 E=    -119.789912846085     steps=  170 RMS= 0.58576E-02 Markov E=    -120.697042391276     t=      890.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14501 E=    -119.634522568103     steps=  185 RMS= 0.78442E-02 Markov E=    -120.697042391276     t=      890.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14502 E=    -120.238690934921     steps=   90 RMS= 0.73298E-02 Markov E=    -120.697042391276     t=      890.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14503 E=    -120.702372832898     steps=   62 RMS= 0.62499E-02 Markov E=    -120.697042391276     t=      890.2
guidesymopt> initial guidesym value for identity orientation=    -19.80670232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76660332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98865227     iterations=    13 aa     -3.01523       -0.460093        0.281081    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76660332     iterations=    21 aa    -0.982050       -0.922255         2.86552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10948354     iterations=    14 aa     -1.13581       -0.395924        0.883801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10948354     iterations=     9 aa     -1.03541        0.559942       -0.583910    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76660332     iterations=    15 aa     -1.03436       -0.577010         2.45231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19011135     iterations=     7 aa     0.705218         1.90072       -0.884716    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76660332     iterations=    10 aa      1.79455        -1.38885        0.182435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84723932     iterations=    14 aa      1.28503        -1.47516         1.52035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81305536     iterations=     6 aa     0.400828        -2.42825         1.89953    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76660332     iterations=    12 aa     0.641530        -2.21847       -0.480796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53365969     iterations=    22 aa      1.20597       -0.191836        -1.66281    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76660332     iterations=    20 aa     0.134714E-01    0.962761        -1.40254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53365969     iterations=    17 aa     0.246234        -2.25773         1.05315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16911739     iterations=    10 aa     -1.48312        0.859936       -0.637512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53365969     iterations=    10 aa    -0.968428        -1.86245        0.385734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21443504     iterations=    10 aa      1.42506         2.07908        0.237277    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76827095     iterations=    16 aa     -2.22013        0.448875E-01    0.720762    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76827095     iterations=    20 aa     -1.90602        0.966507        0.208462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04423052     iterations=     8 aa      1.23533       -0.950353         1.43813    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76827095     iterations=    20 aa     -1.94471        -1.70923         1.40451    
guidesymopt> BEST orientation guidesym value     -20.76827095     for aa     -1.906020767        0.9665066308        0.2084617307     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7023728     RMS=    0.6249869333E-02
guidesymcheck> mean and sd:         0.4909254583        0.4777452288 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.0087669170        2.0087669170       -3.8826756833
      56        2.2616049350        2.2616049350       -3.7030154331
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14504 E=     -119.2157243463 steps=   72 RMS= 0.67784E-02                               t=      890.3
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14505 E=     -119.5548910940 steps=   51 RMS= 0.67503E-02                               t=      890.3
guidesymcheck> mean and sd:         0.4793296996        0.4280947236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.2940337629        2.5986052053       -3.2221925309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14506 E=    -119.056379397216     steps=  183 RMS= 0.71454E-02 Markov E=    -120.702372832898     t=      890.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14507 E=    -120.211691965482     steps=  101 RMS= 0.58470E-02 Markov E=    -120.702372832898     t=      890.5
guidesymopt> initial guidesym value for identity orientation=    -20.10970676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90123837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90123837     iterations=    19 aa      2.45939        0.131863        0.889461    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90123837     iterations=    12 aa    -0.572953        -2.41737       -0.931473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33964695     iterations=    15 aa     0.350677         2.00826         2.21323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33964695     iterations=    18 aa     -1.56253       -0.706273        0.764390    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62729811     iterations=    12 aa    -0.796457       -0.303412       -0.948767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13814952     iterations=     9 aa     -2.25670        0.952259         1.79534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66175673     iterations=    12 aa     0.684176        0.835424        0.197351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89056155     iterations=     9 aa     0.345305        -1.02547        -1.04574    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90123837     iterations=    10 aa    -0.354595E-01    0.928058        -1.27439    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90123837     iterations=    13 aa    -0.841747        0.308922        0.931881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22503173     iterations=    16 aa     0.152782       -0.605025E-01     1.52660    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90123837     iterations=    19 aa    -0.494451        0.708014       -0.208521    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89056155     iterations=    10 aa     0.560084         2.35911        -1.24000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66175673     iterations=    24 aa     0.736641        0.787265        0.784202E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12427363     iterations=     7 aa     -1.84589         1.66050       -0.886579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62729811     iterations=    10 aa    -0.976606        0.639506        -2.67155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89056155     iterations=    10 aa      1.09970       -0.101547E-01     1.19507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66175673     iterations=    15 aa     0.373681         1.04783        0.814463    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26014674     iterations=    15 aa      1.93745        0.575923       -0.842619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22503173     iterations=     9 aa     0.172352        -3.27419        0.898056E-01
guidesymopt> BEST orientation guidesym value     -20.90123837     for aa      2.459389635        0.1318632984        0.8894611117     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2116920     RMS=    0.5847016366E-02
guidesymcheck> mean and sd:         0.4847976327        0.3624783713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4837035552        0.3707469637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14508 E=    -119.618971468612     steps=   85 RMS= 0.75445E-02 Markov E=    -120.211691965482     t=      890.6
guidesymopt> initial guidesym value for identity orientation=    -20.49531304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02283043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16357797     iterations=    17 aa     -1.04383         1.90469       -0.538509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72231865     iterations=    12 aa      2.09979         1.11962        -1.60444    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16357797     iterations=     6 aa    -0.211247        -1.23172        -2.02608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88782619     iterations=    16 aa     0.585441        0.900127        0.374169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02283043     iterations=     9 aa    -0.823459E-01   -0.828303         1.00321    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64374891     iterations=    10 aa    -0.313796       -0.435991         1.66727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88782619     iterations=    17 aa     0.938209        0.532495       -0.488566    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38487404     iterations=     6 aa    -0.257917        0.907179       -0.823958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02283043     iterations=    10 aa    -0.788480       -0.291878        -1.10704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40677833     iterations=     8 aa    -0.134735       -0.477288        -2.59070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62406682     iterations=     8 aa      2.50761        -1.59868        0.134124E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77610997     iterations=     7 aa      1.60831       -0.467479       -0.563714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47786882     iterations=    10 aa     0.932629        0.267560       -0.218588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65242208     iterations=    18 aa      1.69125        0.751058        -1.77419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88782619     iterations=    15 aa      1.22540       -0.324884        -1.85829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63450508     iterations=    11 aa    -0.156652       -0.270761E-01    -2.74774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02283043     iterations=    12 aa    -0.373042       -0.705579        0.272058    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38487404     iterations=     8 aa      2.38248       -0.553651E-01    0.862097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40677833     iterations=     7 aa     0.858225E-01   -0.402276        -1.63789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02283043     iterations=    10 aa    -0.816435E-01   -0.828496         1.00483    
guidesymopt> BEST orientation guidesym value     -21.38487404     for aa      2.382476594       -0.5536505411E-01    0.8620965747     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6189715     RMS=    0.7544464587E-02
guidesymcheck> mean and sd:         0.4161567730        0.3179683617 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4380392677        0.3543340007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8209373639        2.4781974744       -3.6483791540
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14509 E=    -117.969858096638     steps=  115 RMS= 0.69669E-02 Markov E=    -119.618971468612     t=      890.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14510 E=    -119.090212592700     steps=  133 RMS= 0.58293E-02 Markov E=    -119.618971468612     t=      890.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14511 E=    -118.981970078501     steps=   81 RMS= 0.78122E-02 Markov E=    -119.618971468612     t=      890.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14512 E=    -119.622772196275     steps=  163 RMS= 0.65924E-02 Markov E=    -119.618971468612     t=      890.9
guidesymopt> initial guidesym value for identity orientation=    -20.36390076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51708594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50747699     iterations=    10 aa    -0.249643        -1.06870        -1.74372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35446905     iterations=    12 aa     -1.38746        -1.47107        0.768402    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73672453     iterations=     7 aa     0.120196       -0.879001         1.92899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31904859     iterations=    18 aa     0.914922        -1.35834         1.03499    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23319607     iterations=    14 aa      1.67194        -1.42111        0.169323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39565084     iterations=     8 aa     0.127077        -1.22375         1.09667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65777681     iterations=     9 aa      1.14461        -1.17975        -1.13849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33989588     iterations=     8 aa    -0.555813         1.20949        -1.84732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65777681     iterations=    11 aa     -1.50604        0.643420       -0.505889    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23319607     iterations=     9 aa      2.28800       -0.307089        0.786211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31904859     iterations=    13 aa     0.334906         1.56912       -0.220927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49052885     iterations=    18 aa     0.324160E-01   -0.183089        0.924257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51008080     iterations=    11 aa     0.141259        0.265215        -2.95678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47610091     iterations=    11 aa     0.730512       -0.298237        0.922482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13864655     iterations=     9 aa     0.149150       -0.963453        -2.34112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65777681     iterations=    11 aa     -1.48100       -0.810229        0.880440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51708594     iterations=    10 aa    -0.110958        0.324724E-01    -1.00698    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23319607     iterations=    13 aa     0.521611        -2.18022       -0.535257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49052885     iterations=    21 aa      2.05572         2.15670       -0.122119    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23319607     iterations=    13 aa     0.884515        -2.02540       -0.341642    
guidesymopt> BEST orientation guidesym value     -21.23319607     for aa      1.671936573        -1.421113553        0.1693232180     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6227722     RMS=    0.6592377303E-02
guidesymcheck> mean and sd:         0.4065462040        0.3590418409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.2619194414        2.2619194414       -3.4226277757
guidesymcheck> mean and sd:         0.3975371316        0.2986382221 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14513 E=    -119.622537203414     steps=   85 RMS= 0.61110E-02 Markov E=    -119.622772196275     t=      890.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14514 E=    -119.179130612597     steps=   95 RMS= 0.74732E-02 Markov E=    -119.622537203414     t=      891.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14515 E=    -119.181012885428     steps=   90 RMS= 0.76039E-02 Markov E=    -119.622537203414     t=      891.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14516 E=    -119.502516777150     steps=  127 RMS= 0.75490E-02 Markov E=    -119.622537203414     t=      891.1
guidesymopt> initial guidesym value for identity orientation=    -20.75634553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82667337    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96429472     iterations=    19 aa    -0.425141       -0.960681        0.782807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72689070     iterations=     9 aa     0.383873E-01   -0.736470         1.58227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81265433     iterations=    12 aa     0.244453       -0.151670         1.41737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58624157     iterations=    18 aa     0.861557E-01    0.875663         2.39588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78279190     iterations=    16 aa    -0.820432        -1.05590        0.176319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57510305     iterations=    10 aa     -1.20756         1.63722         2.46188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63644449     iterations=     7 aa    -0.818635        0.349719        -2.90466    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96429472     iterations=    17 aa     -1.08821       -0.778601E-01    -1.18306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90543493     iterations=    10 aa     -1.34586         1.53101        0.531347E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94587894     iterations=    20 aa      1.77668         1.28947       -0.519821    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96429472     iterations=    17 aa    -0.344784        -1.00673        0.939485    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96148096     iterations=    14 aa     -2.36787        0.873056E-01    -2.36648    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25791555     iterations=    12 aa     -1.10732       -0.997722         2.89066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96429472     iterations=    20 aa      2.22201        0.118984       -0.773942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57510305     iterations=    11 aa     0.791771E-02     1.58186         1.57353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97858794     iterations=    10 aa     -2.03892        0.227614       -0.545883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70157726     iterations=     8 aa      1.35804       -0.181394        0.808225    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25791555     iterations=     9 aa      1.34519        -1.72950       -0.113499E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82667337     iterations=    10 aa      3.14982        0.440741       -0.122705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99039054     iterations=     7 aa     0.768981        0.998723        -1.73967    
guidesymopt> BEST orientation guidesym value     -21.25791555     for aa     -1.107315710       -0.9977218275         2.890659278     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5025168     RMS=    0.7548986496E-02
guidesymcheck> mean and sd:         0.4526380975        0.3313116092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5337770941        1.5337770941       -3.3571034383
guidesymcheck> mean and sd:         0.4612273193        0.3550022085 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6316089760        1.9337506639       -3.3940336977
      10        1.7065039655        2.4316800772       -3.2117145511
guidesymcheck> suggest replacing atom       10 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14517 E=     -119.5023776595 steps=   51 RMS= 0.77776E-02                               t=      891.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14518 E=     -118.3648494382 steps=   88 RMS= 0.53550E-02                               t=      891.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14519 E=    -118.619684190623     steps=  100 RMS= 0.66591E-02 Markov E=    -119.502516777150     t=      891.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14520 E=    -119.487411834627     steps=   70 RMS= 0.64057E-02 Markov E=    -119.502516777150     t=      891.3
guidesymopt> initial guidesym value for identity orientation=    -20.74846784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83509144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82059376     iterations=    27 aa     0.117620        0.150368         3.82929    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98474727     iterations=    16 aa     0.824428E-01     1.41125         2.07448    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98474727     iterations=    13 aa     -1.57191         1.73172        -1.35395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83509144     iterations=    13 aa    -0.711689         2.78823       -0.556376E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73527976     iterations=    13 aa    -0.455196        -1.91023       -0.419849E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93545615     iterations=    17 aa     -1.15688        0.341817        -1.81378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68130186     iterations=    10 aa     -1.82637         2.01911       -0.271468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68130186     iterations=     7 aa     0.318734       -0.338564       -0.844472    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29341350     iterations=    22 aa     0.449204        -2.20250       -0.516777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02136534     iterations=    11 aa     0.386714        0.641958        0.531631    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50692032     iterations=    10 aa     -1.09786         1.25787        -1.72303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70754233     iterations=    11 aa     -1.79370        0.765634         1.24522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93545615     iterations=    14 aa    -0.348997        -1.01071        0.935591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86949268     iterations=    12 aa      1.09233        -2.22518        0.930238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94626683     iterations=    10 aa      2.43931       -0.172471E-01    -1.13354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00253548     iterations=    14 aa      2.26833       -0.473714         1.20893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77525572     iterations=    17 aa     -2.34093        0.812070        -1.26838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98474727     iterations=    10 aa     -1.89559         1.07040        -1.01997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94626683     iterations=    15 aa      1.17544       -0.776567         2.65375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84607096     iterations=     8 aa     0.248728        0.374779       -0.559635    
guidesymopt> BEST orientation guidesym value     -21.29341350     for aa     0.4492036280        -2.202499075       -0.5167770708     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4874118     RMS=    0.6405658105E-02
guidesymcheck> mean and sd:         0.4560867464        0.3558206293 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6118721760        1.6118721760       -3.4109529821
      10        1.7455569710        1.7455569710       -3.2324434471
guidesymcheck> suggest replacing atom       10 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14521 E=     -119.4266594204 steps=   51 RMS= 0.62165E-02                               t=      891.4
guidesymcheck> suggest replacing atom       48 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14522 E=     -118.4129671593 steps=   96 RMS= 0.72044E-02                               t=      891.5
guidesymcheck> mean and sd:         0.4508068298        0.3316085327 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14523 E=    -119.398765064505     steps=  142 RMS= 0.78531E-02 Markov E=    -119.487411834627     t=      891.5
guidesymopt> initial guidesym value for identity orientation=    -20.74865073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07423955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89915764     iterations=    11 aa      1.59678         1.92400        -1.61236    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.50348735     iterations=    19 aa      1.60789        -1.42791        0.278123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80653458     iterations=    20 aa     0.231156        -1.20259         1.71814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35498925     iterations=     6 aa     0.907562         1.17332        0.627642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77223868     iterations=     7 aa    -0.155380        0.494737       -0.145867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99882990     iterations=    14 aa     -2.52487       -0.841303         1.06778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99882990     iterations=    16 aa     -2.05015         1.17530        0.369377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71772549     iterations=    12 aa     -1.68279        0.107691        0.272266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99882990     iterations=    20 aa     -2.32737        0.651214        0.602218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84732066     iterations=    14 aa    -0.744382       -0.572346        0.779539E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07423955     iterations=     9 aa     -2.70069         1.91503       -0.884031E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01882560     iterations=    10 aa      1.81148        0.635347        -1.79195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73504718     iterations=     8 aa     0.990632        -1.74671        -1.67120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89915764     iterations=    16 aa     -2.20574       -0.698363         1.37920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07423955     iterations=    21 aa     0.193039        0.179720        -2.93314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84823752     iterations=    18 aa     -1.31602         2.67905        -1.84927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66566689     iterations=     8 aa     -1.61203         1.86351         1.91835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07423955     iterations=    18 aa      1.03441         3.06256        0.239694    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.50348735     iterations=    11 aa     0.354903         1.09234        -1.66580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84732066     iterations=    12 aa      2.18327        0.490028       -0.434145    
guidesymopt> BEST orientation guidesym value     -21.50348735     for aa      1.607888473        -1.427908279        0.2781231886     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3987651     RMS=    0.7853127116E-02
guidesymcheck> mean and sd:         0.4087055461        0.2721131650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3967932000        0.2460414500 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14524 E=    -119.408834329123     steps=   99 RMS= 0.65435E-02 Markov E=    -119.398765064505     t=      891.6
guidesymopt> initial guidesym value for identity orientation=    -20.70950461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16808009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99150167     iterations=    21 aa     0.906095E-01    -2.12909        0.836147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76703934     iterations=     9 aa     0.848346         2.02713       -0.501061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76703934     iterations=    14 aa     -2.15968         1.09362         1.13760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99150167     iterations=    12 aa     0.517337        -2.14317         1.05643    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21739600     iterations=    17 aa      2.20341         1.06136         1.17565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17205525     iterations=    14 aa     -1.07209         2.10004       -0.159116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99150167     iterations=    14 aa     0.782966        0.803389       -0.245803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97366123     iterations=     8 aa    -0.152034        -1.89233       -0.128903    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29733016     iterations=    10 aa     -1.61156        -1.95988        -1.26438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69066204     iterations=    10 aa     -1.59662         1.00481       -0.608098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16808009     iterations=     9 aa     -1.09730       -0.100501        -1.10646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15167687     iterations=    17 aa     -1.92017        -1.90039        -1.56366    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12855494     iterations=    11 aa      2.04691         2.56317        0.282993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68043710     iterations=     7 aa      1.47200        -2.36143       -0.714543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87068661     iterations=    10 aa    -0.554637        -1.20698       -0.201455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87525841     iterations=     9 aa     0.327525        0.517621       -0.678256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81056480     iterations=     9 aa    -0.438267       -0.457058        0.151943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95679983     iterations=    11 aa     -2.14649       -0.459613       -0.684632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70885854     iterations=     8 aa      1.99470         1.49270       -0.567826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56272167     iterations=    10 aa      1.65685         1.05171        0.558534    
guidesymopt> BEST orientation guidesym value     -21.29733016     for aa     -1.611563042        -1.959879686        -1.264384175     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4088343     RMS=    0.6543548056E-02
guidesymcheck> mean and sd:         0.4594491094        0.3768481646 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.8246929406        1.8246929406       -3.6286032376
       3        1.8562638828        1.8562638828       -3.0166992506
guidesymcheck> suggest replacing atom        3 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14525 E=     -119.0669268670 steps=   85 RMS= 0.71233E-02                               t=      891.7
guidesymcheck> suggest replacing atom       21 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14526 E=     -119.9507141482 steps=  145 RMS= 0.64018E-02                               t=      891.8
guidesymcheck> mean and sd:         0.4701632996        0.3860970666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1744376657        3.9991306063       -3.5811979857
guidesymcheck> new minimum improves the energy from     -119.4088343     to     -119.9507141    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14527 E=    -119.992203714315     steps=   85 RMS= 0.64314E-02 Markov E=    -119.950714148223     t=      891.8
guidesymopt> initial guidesym value for identity orientation=    -20.71556391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46685103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90251763     iterations=     6 aa     0.119554        0.335952         1.44269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58358018     iterations=    13 aa    -0.838752         1.10143        -1.82841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88776323     iterations=    10 aa     -2.81105         1.19573        0.182863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95859897     iterations=    12 aa    -0.848913         2.41412        0.752621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88776323     iterations=    10 aa      3.14264       -0.517934       -0.215962    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46685103     iterations=    12 aa    -0.483004        0.883781       -0.656927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13027120     iterations=    12 aa     -1.89055       -0.604243       -0.613035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88776323     iterations=    28 aa    -0.217219E-01     2.99921       -0.406810E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18590415     iterations=     8 aa     -1.06031        0.491964        -2.01041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95859897     iterations=    19 aa      2.34146        0.879960       -0.614164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58358018     iterations=    11 aa      1.80436        0.859208        0.400256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79800655     iterations=    12 aa      2.50261       -0.810720        -1.87278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.28355771     iterations=    16 aa     -1.97680         1.07934        0.266183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84368355     iterations=     8 aa    -0.167617        -1.88099        0.118097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67281977     iterations=     8 aa      2.69273        -1.33476        0.863143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90251763     iterations=     7 aa     -1.64896        -2.31353        0.203709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.33003296     iterations=    16 aa     0.869665        0.952719        -2.31542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88037787     iterations=    17 aa      2.23181        -1.94259        0.159739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96681382     iterations=    15 aa     0.369311         1.16678         1.64745    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46685103     iterations=    16 aa     0.531659         1.17560        -2.29988    
guidesymopt> BEST orientation guidesym value     -21.46685103     for aa     0.5316587183         1.175601313        -2.299875872     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9922037     RMS=    0.6431409361E-02
guidesymcheck> mean and sd:         0.4440503806        0.3490598410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6610274956        1.6610274956       -3.5617905522
guidesymcheck> mean and sd:         0.4339442702        0.3201215819 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14528 E=    -119.876449198642     steps=  106 RMS= 0.65226E-02 Markov E=    -119.992203714315     t=      891.9
guidesymopt> initial guidesym value for identity orientation=    -20.94048037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39499300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13060488     iterations=    13 aa      2.91219       -0.812523        0.267854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13060488     iterations=     8 aa    -0.188527        0.123117         1.43793    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.49362908     iterations=     9 aa      1.95342        0.979293       -0.246109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09048825     iterations=     9 aa     0.260278        -1.75167        -1.07992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08879063     iterations=     7 aa     -1.62380       -0.619971        0.704926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95729309     iterations=     8 aa     -1.89748        0.720726       -0.949544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09281837     iterations=     8 aa    -0.317692        0.418958         3.05247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91777027     iterations=     8 aa     0.476928        -2.08550        -2.17292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.27310668     iterations=    10 aa     0.805194        -2.25569         1.04958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.34458263     iterations=    15 aa     -2.10599       -0.700658        -1.97001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.27310668     iterations=     6 aa     0.687309E-01     1.01984         1.04364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.39499300     iterations=    25 aa     -1.07522         1.94982       -0.376380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08879063     iterations=     8 aa     -1.67186        0.230975       -0.429419E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72233172     iterations=     8 aa      2.67488       -0.970324E-01   -0.144800    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.49362908     iterations=    17 aa     0.697801         2.13907        0.642068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.39499300     iterations=    10 aa     -2.05489        -1.74036         1.35580    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.66271304     iterations=    13 aa     0.149091         1.13805        -1.75167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.34458263     iterations=    12 aa     -2.18138       -0.606151        -2.02025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08879063     iterations=     8 aa      1.41907       -0.330282       -0.196066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.27310668     iterations=     8 aa      1.18249       -0.312519        -2.15329    
guidesymopt> BEST orientation guidesym value     -21.66271304     for aa     0.1490913084         1.138050868        -1.751667699     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8764492     RMS=    0.6522642817E-02
guidesymcheck> mean and sd:         0.4259739276        0.3719691120 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4420516179        0.3900320649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6538511234        1.7186847403       -3.2299718464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14529 E=    -119.477220772038     steps=   70 RMS= 0.51356E-02 Markov E=    -119.876449198642     t=      892.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14530 E=    -119.699740673670     steps=   82 RMS= 0.70584E-02 Markov E=    -119.876449198642     t=      892.1
guidesymopt> initial guidesym value for identity orientation=    -21.07332074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.13514569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.40055668     iterations=    11 aa    -0.797347         1.35614        0.801422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.42911938     iterations=     7 aa      1.18333       -0.546735        -2.45988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.42461541     iterations=    14 aa     0.769399E-01     1.09782         1.53790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.49768975     iterations=    14 aa      1.13048       -0.555666        0.596013    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.13514569     iterations=    14 aa    -0.110005        -2.34940       -0.972957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11413173     iterations=    10 aa      1.76443         1.22060        -1.20660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.27786167     iterations=     6 aa      1.79468       -0.308387E-02    -2.33422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.39555271     iterations=    10 aa     -2.21080       -0.106043       -0.443451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.47233129     iterations=     7 aa     0.946811         1.39922         1.70156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.61747731     iterations=    12 aa     0.417507         2.38973       -0.763913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.40055668     iterations=    13 aa      1.89836       -0.615787         1.78495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.50243991     iterations=     8 aa     -1.05032        0.738785        -2.34543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97820273     iterations=     7 aa    -0.177125       -0.860830       -0.818095E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.49768975     iterations=    20 aa     0.827176       -0.921037       -0.669105E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.41047309     iterations=    10 aa    -0.150264       -0.603200        -1.90557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.61747731     iterations=    11 aa    -0.242308       -0.923334        -1.59733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16564135     iterations=     8 aa     0.255508         1.96644         1.93418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05193885     iterations=    10 aa      2.33114        0.889128        -1.76431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.40055668     iterations=    17 aa     0.183548         1.51189       -0.236338    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.13514569     iterations=    14 aa    -0.457416        0.885968       -0.679761    
guidesymopt> BEST orientation guidesym value     -22.13514569     for aa    -0.4574163978        0.8859676041       -0.6797610142     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6997407     RMS=    0.7058424971E-02
guidesymcheck> mean and sd:         0.3672954754        0.2887170957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4077328997        1.4077328997       -3.4859193873
guidesymcheck> mean and sd:         0.3747214691        0.3015899429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3075392248        1.6550633398       -3.3267327715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14531 E=    -118.684062822603     steps=   80 RMS= 0.62666E-02 Markov E=    -119.699740673670     t=      892.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14532 E=    -118.712884208835     steps=   87 RMS= 0.51528E-02 Markov E=    -119.699740673670     t=      892.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14533 E=    -118.409604159117     steps=   88 RMS= 0.72678E-02 Markov E=    -119.699740673670     t=      892.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14534 E=    -118.760000047619     steps=  147 RMS= 0.73081E-02 Markov E=    -119.699740673670     t=      892.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14535 E=    -119.587023570071     steps=   76 RMS= 0.59356E-02 Markov E=    -119.699740673670     t=      892.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14536 E=    -119.447301527806     steps=   75 RMS= 0.75487E-02 Markov E=    -119.699740673670     t=      892.4
guidesymopt> initial guidesym value for identity orientation=    -21.17447418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58052402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16622498     iterations=     8 aa     -1.33617        0.543227       -0.156529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.18966219     iterations=    12 aa     -1.24006       -0.497285         1.23159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.39870152     iterations=    14 aa      1.48529        -1.02147         1.55028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17640842     iterations=    11 aa    -0.184225        0.174619        0.865040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.26988013     iterations=    13 aa     0.247237        -2.08549        0.771194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.54298058     iterations=    14 aa     -1.59524        -1.45775        0.451233E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36142620     iterations=    10 aa     -2.12406        0.563411        -1.36072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.36469374     iterations=    17 aa      1.22301       -0.989310       -0.958060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.54298058     iterations=    17 aa     -2.07285       -0.712244       -0.423591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21181448     iterations=     8 aa      1.83282         1.17268        0.521449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.54298058     iterations=    10 aa     -1.80731         2.08728        -1.47428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99754754     iterations=    12 aa     -2.20507         2.11444        0.611857    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.27625576     iterations=    11 aa      2.30391        0.681061E-01    0.840609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28543002     iterations=     9 aa    -0.870139E-01   -0.743344E-01    -2.49974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30373568     iterations=     8 aa     0.161684E-01   -0.555409        -1.39154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19081185     iterations=    22 aa     -2.01210       -0.597348        -1.54255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19081185     iterations=    10 aa      2.01662       -0.497361        -2.55151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17021244     iterations=     7 aa     0.182861        0.529260        -2.84231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10842673     iterations=     8 aa    -0.919748E-01   -0.587597         2.42851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98670680     iterations=    11 aa     0.494313       -0.597648         1.72607    
guidesymopt> BEST orientation guidesym value     -22.27625576     for aa      2.303911968        0.6810607116E-01    0.8406089972     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.4473015     RMS=    0.7548669101E-02
guidesymcheck> mean and sd:         0.3297913997        0.2684058481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3403956492        0.3006634063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4838952250        1.7208381669       -3.2707818392
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14537 E=    -118.138006015135     steps=   84 RMS= 0.67211E-02 Markov E=    -119.447301527806     t=      892.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14538 E=    -119.447338404744     steps=   56 RMS= 0.66939E-02 Markov E=    -119.447301527806     t=      892.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14539 E=    -119.522387418111     steps=   83 RMS= 0.77321E-02 Markov E=    -119.447338404744     t=      892.6
guidesymopt> initial guidesym value for identity orientation=    -21.13214314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56812068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.41603653     iterations=    12 aa    -0.328211E-01     1.01138         1.26091    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.60331949     iterations=    14 aa      1.66501       -0.771881         1.54552    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.61390195     iterations=    19 aa     -2.47540       -0.960593         1.08322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.56812068     iterations=     9 aa     -1.13611        0.488272        -2.12737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07606132     iterations=    12 aa      1.21794         2.03308         1.00473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00716220     iterations=    21 aa     -1.50232        -2.49067        0.502884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93958536     iterations=    15 aa      2.53152         1.16469       -0.198843    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.77207365     iterations=    18 aa     0.605418        -2.13319       -0.618369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12529406     iterations=    10 aa      1.38137         1.62518        -1.94423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00716220     iterations=    13 aa     0.665762E-01   -0.554326        -2.78636    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.77207365     iterations=    15 aa    -0.640674        -2.34418        -1.16220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09437926     iterations=     9 aa      1.08663        0.946223        -1.95734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17841915     iterations=    13 aa     0.117175         1.87720         2.42691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.42873568     iterations=    15 aa     -2.10725        0.882555       -0.847031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.42873568     iterations=    11 aa     0.644412        0.811260        0.985180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04397544     iterations=    13 aa     -1.07607         1.84296        -2.13047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04397544     iterations=    12 aa    -0.190156        -1.80508         1.55627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09437926     iterations=     9 aa      1.71979        -1.16307        0.885338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.70367968     iterations=    16 aa     -1.24068       -0.789711         2.61452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.58291257     iterations=    10 aa     0.331979        -1.26364         1.97333    
guidesymopt> BEST orientation guidesym value     -21.77207365     for aa    -0.6406741134        -2.344176756        -1.162204578     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5223874     RMS=    0.7732117604E-02
guidesymcheck> mean and sd:         0.4032583340        0.2877219184 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3959271151        0.2680749105 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14540 E=    -118.683248974662     steps=  137 RMS= 0.63409E-02 Markov E=    -119.522387418111     t=      892.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14541 E=    -119.083870939718     steps=  107 RMS= 0.48915E-02 Markov E=    -119.522387418111     t=      892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14542 E=    -119.460738086840     steps=   65 RMS= 0.64601E-02 Markov E=    -119.522387418111     t=      892.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -21.12309882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.71415972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.36939739     iterations=     7 aa     0.455419E-01    -2.49659         1.26825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.28943067     iterations=     8 aa     0.780317        -1.68524        -1.63952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.43335557     iterations=     9 aa      1.05583       -0.270064        -1.69290    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.94760709     iterations=    16 aa     -2.62815        -1.48364        -1.56101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.63756771     iterations=    20 aa      3.14885        0.920804        -1.24922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95790636     iterations=    14 aa     -1.79152         1.61880       -0.558589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.63756771     iterations=    20 aa     0.751743       -0.351128        0.691396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.28943067     iterations=     7 aa      1.57287       -0.873247E-01   -0.135586E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.71415972     iterations=    17 aa      1.30811        -1.14833         2.82217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02356336     iterations=     7 aa     -1.24885         1.40224        0.585364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29405341     iterations=    13 aa     0.988172        -1.29816        0.845953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.63756771     iterations=    11 aa     -1.10787         2.06774       -0.274403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.29405341     iterations=    23 aa     0.394638E-01    -1.56777       -0.130170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.29405341     iterations=    10 aa      1.18086        -1.17962         1.05111    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.94760709     iterations=    11 aa      1.31244        0.965130        -2.99716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.71415972     iterations=    22 aa     0.762345E-01    -1.24058         1.56656    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29405341     iterations=    15 aa     -1.49601        0.933066         1.38127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.30555345     iterations=    22 aa     0.362834        0.654706        0.719513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.36690631     iterations=    19 aa    -0.599175         1.02653         2.21494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29405341     iterations=     8 aa     -2.31561       -0.638258         2.36144    
guidesymopt> BEST orientation guidesym value     -21.94760709     for aa     -2.628146056        -1.483638860        -1.561014477     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4607381     RMS=    0.6460145462E-02
guidesymcheck> mean and sd:         0.3822249840        0.2822896084 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3730188225        0.2717307336 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14543 E=    -119.174454135176     steps=  123 RMS= 0.70081E-02 Markov E=    -119.460738086840     t=      892.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14544 E=    -119.743212555044     steps=   74 RMS= 0.66259E-02 Markov E=    -119.460738086840     t=      893.0
guidesymopt> initial guidesym value for identity orientation=    -21.12823309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63908919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.50895410     iterations=    15 aa     0.798169E-01     1.00863         1.15288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.11953991     iterations=     7 aa      1.41655        0.665412        0.517833E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15425231     iterations=     8 aa      1.40111       -0.573743        0.938134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11953991     iterations=     7 aa     -1.50717        0.992216        -1.49807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.22229493     iterations=    10 aa      2.15578       -0.330314       -0.260759    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.04855337     iterations=     9 aa      1.32403        -1.67301       -0.108913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18941177     iterations=     5 aa     0.814478E-01   -0.718068         1.02033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22229493     iterations=    13 aa      2.02940       -0.914883       -0.563744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14859273     iterations=     9 aa      1.26574       -0.583082         1.13519    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.04855337     iterations=    23 aa      2.21044       -0.322134        0.761127    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.04855337     iterations=     7 aa    -0.386542        0.957646       -0.690006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11953991     iterations=     8 aa     -1.48282       -0.538285       -0.909483E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.63908919     iterations=    24 aa      2.35334        -1.26549        -1.36689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24910763     iterations=    14 aa     -1.26537        -1.35421       -0.832043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19094587     iterations=    14 aa     0.706583       -0.613627         2.09447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.78649316     iterations=    17 aa     -2.35826        0.527646        0.538391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22229493     iterations=    14 aa      1.30644         1.96752        0.984348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.70324603     iterations=    10 aa      1.68147         1.24405       -0.130414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.37113920     iterations=    16 aa    -0.786464       -0.486595         2.34187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.37261130     iterations=     8 aa    -0.575715        -1.92213         1.92757    
guidesymopt> BEST orientation guidesym value     -22.04855337     for aa    -0.3865419635        0.9576458188       -0.6900057002     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7432126     RMS=    0.6625876718E-02
guidesymcheck> mean and sd:         0.3565698272        0.2546454643 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3652868578        0.2720656387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14545 E=    -119.380376610455     steps=   96 RMS= 0.75284E-02 Markov E=    -119.743212555044     t=      893.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14546 E=    -119.553593056365     steps=   76 RMS= 0.66526E-02 Markov E=    -119.743212555044     t=      893.1
guidesymopt> initial guidesym value for identity orientation=    -21.04490786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63173660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98029375     iterations=     5 aa      1.03802         1.70967        0.833737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23426731     iterations=    11 aa     -1.74144         1.77565        -1.28973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.24919720     iterations=     7 aa     0.554113         1.24569       -0.426345    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.50823654     iterations=    17 aa      2.43559        -1.68627         1.54189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17369616     iterations=     9 aa    -0.557995       -0.438695       -0.953855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18855483     iterations=    10 aa     -1.96940        -1.67010       -0.441232    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.82530806     iterations=    11 aa     -1.31139         1.93758       -0.192543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23910738     iterations=    10 aa     -2.80032       -0.967304        0.690546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.63173660     iterations=     9 aa     -1.39727         2.12062         1.22077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16335175     iterations=    10 aa      1.42179         1.57714        -1.84168    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.12808462     iterations=    11 aa    -0.675360        0.756915       -0.495851E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.50823654     iterations=    15 aa    -0.212038        -2.27448        0.806079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.50823654     iterations=    10 aa     0.810107        0.555063       -0.280376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.82530806     iterations=    11 aa     0.878837       -0.556688E-01     1.35356    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.12808462     iterations=    16 aa      2.02620       -0.784694        0.520365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.82530806     iterations=     7 aa     0.875385       -0.668512E-01     1.32938    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.12808462     iterations=    10 aa     -1.15974       -0.157973         1.71411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22176063     iterations=    11 aa     0.713220        -2.76957        0.562048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32277812     iterations=     7 aa     -1.81868       -0.301067        0.290217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22176063     iterations=    11 aa     -2.32994        -1.37012       -0.155186    
guidesymopt> BEST orientation guidesym value     -22.12808462     for aa    -0.6753602136        0.7569150119       -0.4958511326E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5535931     RMS=    0.6652587447E-02
guidesymcheck> mean and sd:         0.3468099835        0.2562157815 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3497177179        0.2723611035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.3175148211        2.0729055248       -3.5925992010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14547 E=    -119.215678562732     steps=  117 RMS= 0.77720E-02 Markov E=    -119.553593056365     t=      893.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14548 E=    -118.901502154166     steps=   76 RMS= 0.72592E-02 Markov E=    -119.553593056365     t=      893.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14549 E=    -119.331986664693     steps=  103 RMS= 0.62534E-02 Markov E=    -119.553593056365     t=      893.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14550 E=    -118.721675857322     steps=  119 RMS= 0.54045E-02 Markov E=    -119.553593056365     t=      893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14551 E=    -119.555766380605     steps=   82 RMS= 0.62859E-02 Markov E=    -119.553593056365     t=      893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14552 E=    -118.274623691556     steps=   76 RMS= 0.70548E-02 Markov E=    -119.555766380605     t=      893.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14553 E=    -119.101134544430     steps=   95 RMS= 0.74440E-02 Markov E=    -119.555766380605     t=      893.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14554 E=    -119.144035672227     steps=  125 RMS= 0.66839E-02 Markov E=    -119.555766380605     t=      893.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14555 E=    -119.625976915776     steps=   93 RMS= 0.56138E-02 Markov E=    -119.555766380605     t=      893.7
guidesymopt> initial guidesym value for identity orientation=    -20.95980137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48163628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.41756939     iterations=    12 aa     -1.55812        0.106491       -0.929774E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.32797609     iterations=    17 aa      1.41015        0.587069        -1.67735    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.57929581     iterations=    10 aa     0.298131         1.02072         1.08942    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.66304253     iterations=    11 aa    -0.643633         2.18532       -0.547084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.34802357     iterations=     7 aa     -1.82457       -0.311475        0.253626    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.77173847     iterations=     9 aa    -0.567431        -1.31899        -2.42461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.66304253     iterations=    15 aa    -0.424707         2.26426       -0.651241    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.48163628     iterations=     8 aa     0.920810        -1.35692         2.26168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21543354     iterations=    15 aa      3.04782         1.05016       -0.634264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24835571     iterations=    16 aa      2.47711        -1.32959        0.217377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.49784238     iterations=    18 aa    -0.791528       -0.765904        0.213167E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13872657     iterations=    11 aa     -1.38536       -0.228437        0.970152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.57929581     iterations=     7 aa     -1.68718        -1.31048       -0.327100E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.41756939     iterations=    16 aa     -1.50725       -0.484204        0.503025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11132668     iterations=    10 aa     -1.20966         2.44075        0.195788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.41756939     iterations=    11 aa     -1.52763       -0.383437        0.401462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21543354     iterations=    20 aa     -2.58831        0.980618        0.288598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22278437     iterations=    13 aa     0.306201        -1.74903        0.806379    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.77173847     iterations=    26 aa      1.04157         2.35201        -1.47326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.47616477     iterations=     9 aa     0.116347        -1.04523         1.29858    
guidesymopt> BEST orientation guidesym value     -21.77173847     for aa    -0.5674310285        -1.318985726        -2.424605812     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6259769     RMS=    0.5613770618E-02
guidesymcheck> mean and sd:         0.4078699189        0.3057749362 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4267740741        0.3503020519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6543645053        1.7159940564       -3.5826212969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14556 E=    -118.922179687081     steps=  123 RMS= 0.46953E-02 Markov E=    -119.625976915776     t=      893.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14557 E=    -119.350812266078     steps=   72 RMS= 0.64042E-02 Markov E=    -119.625976915776     t=      893.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14558 E=    -119.625414887360     steps=   57 RMS= 0.78672E-02 Markov E=    -119.625976915776     t=      893.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14559 E=    -119.236208548686     steps=   96 RMS= 0.65730E-02 Markov E=    -119.625414887360     t=      893.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14560 E=    -119.540879952692     steps=   63 RMS= 0.73408E-02 Markov E=    -119.625414887360     t=      893.9
guidesymopt> initial guidesym value for identity orientation=    -21.00924215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44276533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25800885     iterations=     8 aa     -2.81663        0.976821       -0.417265    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.96725751     iterations=    11 aa      1.48968        -1.53914        0.319541E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.38225098     iterations=    15 aa      1.29914         1.28320        -1.27837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.86636873     iterations=    13 aa      1.11294        0.691788         2.03523    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.96725751     iterations=    17 aa      2.33883        0.304766         1.05424    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.96725751     iterations=    11 aa      2.34548        0.501259         1.12942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.34546655     iterations=     7 aa     -1.06760         1.83112        -1.37743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.71392546     iterations=    15 aa     -1.81175        -1.11642       -0.137422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.36890999     iterations=    12 aa     -1.73824        0.875803         1.94248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17895228     iterations=     9 aa      1.42718        -1.12528       -0.373760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.26329178     iterations=     6 aa      1.50644       -0.657635        0.924830E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25800885     iterations=     7 aa     0.284625        0.132629       -0.710165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25417422     iterations=    11 aa     0.502927        0.277992         2.58666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.36890999     iterations=    18 aa     0.136745        -1.61775        0.428650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.71392546     iterations=    16 aa     0.774709        0.658501        0.658093E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16275450     iterations=     8 aa     -1.56780       -0.326849E-02    -1.75744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.40865935     iterations=    12 aa    -0.356958         1.27247        0.691249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.54300497     iterations=    20 aa     -1.31427         1.01129        -2.40868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.86636873     iterations=     9 aa     0.758092       -0.752572       -0.340811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.30892972     iterations=    12 aa     0.726127       -0.537022         2.67584    
guidesymopt> BEST orientation guidesym value     -21.96725751     for aa      2.345481214        0.5012588632         1.129417262     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5408800     RMS=    0.7340760301E-02
guidesymcheck> mean and sd:         0.3893874492        0.3255229445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6849765345        1.6849765345       -3.5587641041
guidesymcheck> mean and sd:         0.3528053641        0.2506745538 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14561 E=    -118.412868277468     steps=  161 RMS= 0.58888E-02 Markov E=    -119.540879952692     t=      894.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14562 E=    -119.186384312333     steps=   90 RMS= 0.69011E-02 Markov E=    -119.540879952692     t=      894.1
guidesymopt> initial guidesym value for identity orientation=    -21.22528462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.89856871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.54159608     iterations=    11 aa     -1.12890         1.52860        0.239999    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.14267015     iterations=    13 aa    -0.923651        0.432695        0.725891    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.32814810     iterations=    12 aa      1.75546       -0.155578         1.23968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.42432227     iterations=     8 aa     0.169027       -0.400937        0.619365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.82365082     iterations=    12 aa     0.419884         1.94928        0.757371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.33272103     iterations=    10 aa     -1.20502        0.677719        -1.49165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.42432227     iterations=    16 aa     -2.86434        0.687896        0.607764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.14267015     iterations=    14 aa     -1.14001       -0.125380         1.71067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.52559836     iterations=     8 aa      1.29564       -0.268963       -0.308421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.89856871     iterations=    17 aa    -0.499892         2.17246       -0.826161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.82365082     iterations=     9 aa    -0.459978         2.11099         1.27495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.89856871     iterations=    10 aa     -1.24298         1.73424       -0.377185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.32019852     iterations=     9 aa     0.776338         1.43828        0.994647    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.14267015     iterations=    14 aa    -0.361601        0.950493       -0.680893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.82365082     iterations=     9 aa    -0.686195        -1.02193        0.335519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.46724303     iterations=     9 aa    -0.780854       -0.117351        -1.28209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.36726387     iterations=     8 aa     -2.40796        0.581020       -0.598826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25008649     iterations=     8 aa    -0.478622         1.18925        0.188278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.89856871     iterations=    11 aa    -0.906064        -1.25092        -2.72615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.50015595     iterations=    12 aa      1.13033         1.25181         1.29794    
guidesymopt> BEST orientation guidesym value     -22.14267015     for aa    -0.3616010513        0.9504928847       -0.6808934074     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1863843     RMS=    0.6901053157E-02
guidesymcheck> mean and sd:         0.3536047986        0.2658637088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3874525140        0.3644977911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1547857204        3.2703185217       -3.4869608036
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14563 E=    -118.589411964981     steps=   74 RMS= 0.66710E-02 Markov E=    -119.186384312333     t=      894.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14564 E=    -118.967574018323     steps=  144 RMS= 0.73452E-02 Markov E=    -119.186384312333     t=      894.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14565 E=    -118.903013014239     steps=   91 RMS= 0.67200E-02 Markov E=    -119.186384312333     t=      894.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14566 E=    -118.896498856773     steps=  146 RMS= 0.75526E-02 Markov E=    -119.186384312333     t=      894.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14567 E=    -119.026155159642     steps=  114 RMS= 0.64064E-02 Markov E=    -119.186384312333     t=      894.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14568 E=    -118.622621943730     steps=  133 RMS= 0.69475E-02 Markov E=    -119.186384312333     t=      894.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14569 E=    -118.207929981195     steps=  108 RMS= 0.77184E-02 Markov E=    -119.186384312333     t=      894.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14570 E=    -117.791377854454     steps=   98 RMS= 0.66008E-02 Markov E=    -119.186384312333     t=      894.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14571 E=    -118.326570949066     steps=   85 RMS= 0.72667E-02 Markov E=    -119.186384312333     t=      894.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14572 E=    -118.420888775826     steps=   92 RMS= 0.50283E-02 Markov E=    -119.186384312333     t=      894.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14573 E=    -118.420507920869     steps=  119 RMS= 0.78155E-02 Markov E=    -119.186384312333     t=      894.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14574 E=    -119.029046182947     steps=   85 RMS= 0.61886E-02 Markov E=    -119.186384312333     t=      894.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14575 E=    -119.600155081895     steps=   80 RMS= 0.69205E-02 Markov E=    -119.186384312333     t=      895.0
guidesymopt> initial guidesym value for identity orientation=    -20.96990062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59866596    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.70907800     iterations=    14 aa    -0.656489         2.09294       -0.787612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.18074790     iterations=    12 aa     0.522766         2.49208        0.245099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.59866596     iterations=    11 aa     -1.56554         1.51344        0.217094E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11662017     iterations=    19 aa    -0.190339         1.80477        0.468628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.59866596     iterations=    15 aa     -1.35467         1.70967       -0.148346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.32270804     iterations=    11 aa      1.08411        -1.63683        0.996313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.54541663     iterations=    16 aa    -0.393666        -1.22668        0.831088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27854954     iterations=    10 aa      1.11721       -0.334759        -2.27175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20972889     iterations=     6 aa     -2.22139        -2.08558       -0.541203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.40257122     iterations=    10 aa     -1.47565         1.30115       -0.977151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15212969     iterations=    12 aa    -0.456189        0.265573         1.36377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20653858     iterations=    16 aa     0.515234        0.228863         2.68409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.63456695     iterations=    14 aa     0.793412        0.637187        0.717847E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.98001586     iterations=    22 aa     0.633589E-01     1.09317        -1.48297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12984235     iterations=     9 aa    -0.172824         1.88853         1.85519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.54541663     iterations=    14 aa    -0.716075        -1.02543        0.315680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18678127     iterations=     6 aa     0.199529        0.371007        0.535873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.39740385     iterations=    11 aa      1.51059        0.498223        0.485017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32270804     iterations=    18 aa     0.223325         1.28428       -0.502076E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.28578176     iterations=    10 aa    -0.711662       -0.260536       -0.829290    
guidesymopt> BEST orientation guidesym value     -21.98001586     for aa     0.6335891988E-01     1.093171140        -1.482971242     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6001551     RMS=    0.6920503907E-02
guidesymcheck> mean and sd:         0.3790838711        0.2699412734 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3962230253        0.3269115661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7997589895        2.4783695411       -3.5458524146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14576 E=    -119.623056950268     steps=   70 RMS= 0.78472E-02 Markov E=    -119.600155081895     t=      895.0
guidesymopt> initial guidesym value for identity orientation=    -20.91829577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44684501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08806388     iterations=    13 aa      1.88930         2.09398       -0.561902    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.80391214     iterations=     9 aa     0.574766       -0.926030       -0.758037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.34234660     iterations=    12 aa     -1.73151        0.684512        0.940730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.65719798     iterations=    12 aa      1.25491        -2.30684         1.46241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.35874091     iterations=    16 aa    -0.176949E-01     1.31176        0.236798    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.01102022     iterations=    26 aa      2.12592       -0.639180        0.591505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.43771712     iterations=    12 aa      1.31445         1.06872         1.04447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.65719798     iterations=     9 aa     0.868108        -1.33738        -2.83026    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.01102022     iterations=    12 aa     0.587006         1.11828        -2.23088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.65719798     iterations=    10 aa    -0.454225        -2.19481        0.840117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18876247     iterations=     8 aa     0.606035       -0.832955        -2.57743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.34047589     iterations=    12 aa    -0.801049         1.54276        0.807808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.65719798     iterations=    15 aa      1.12005       -0.465462        -1.85030    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.80391214     iterations=    20 aa      1.14852        0.371391         1.62282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.36507399     iterations=    15 aa      1.81131        0.855298        -1.69818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.80391214     iterations=    10 aa      1.12206        0.636430         1.97179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.48669701     iterations=    11 aa     0.849111       -0.978139         2.41472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14343503     iterations=    11 aa    -0.935385       -0.855952        0.680442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07806707     iterations=    12 aa     -1.66204        -1.79287       -0.642601    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.01102022     iterations=    12 aa    -0.698785        -2.31630        -1.12507    
guidesymopt> BEST orientation guidesym value     -22.01102022     for aa      2.125918117       -0.6391797445        0.5915052152     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6230570     RMS=    0.7847205822E-02
guidesymcheck> mean and sd:         0.3990206755        0.3389687188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8703425564        1.8703425564       -3.5176149297
guidesymcheck> mean and sd:         0.3662462345        0.2589483660 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14577 E=    -119.626031235228     steps=   79 RMS= 0.78353E-02 Markov E=    -119.623056950268     t=      895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14578 E=    -119.663090558580     steps=  110 RMS= 0.55433E-02 Markov E=    -119.626031235228     t=      895.2
guidesymopt> initial guidesym value for identity orientation=    -20.68639671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76591845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05929265     iterations=    14 aa    -0.680702       -0.280612         1.62920    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94192086     iterations=     9 aa     0.439790         1.60945         2.05941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88334483     iterations=     8 aa    -0.821554        0.921292        0.839430    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26962407     iterations=    10 aa    -0.706448         1.55574       -0.217297    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30159123     iterations=    14 aa     -1.95629        -2.01181        -1.41705    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30159123     iterations=    14 aa     -1.90562        -2.03838        -1.40890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.26962407     iterations=     9 aa      1.42223       -0.543569         1.03020    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30159123     iterations=    11 aa      2.12665         1.66066         1.34948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23913596     iterations=     7 aa     -1.46502        0.132011        -1.50282    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30159123     iterations=    11 aa    -0.845001        0.430563        0.551191    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34382828     iterations=    10 aa      1.64230         1.91366        -1.41802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94336725     iterations=    13 aa    -0.814577       -0.251160       -0.554807    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34382828     iterations=    12 aa     0.845193E-01    -1.09605       -0.966031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22910395     iterations=    11 aa    -0.560726        -3.23898         1.62642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30159123     iterations=    17 aa    -0.501554        0.799551       -0.446853    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.34382828     iterations=    13 aa      1.30027        0.795632         2.62177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.30159123     iterations=    14 aa    -0.598496        0.720936       -0.201477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06590119     iterations=    12 aa     -1.59032        -1.03592        -1.38250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88334483     iterations=     9 aa      2.47159        0.310939         1.67734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89091718     iterations=     8 aa    -0.490251       -0.202432        -2.59864    
guidesymopt> BEST orientation guidesym value     -21.34382828     for aa     0.8451926320E-01    -1.096050899       -0.9660309963     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -119.6630906     RMS=    0.5543326512E-02
guidesymcheck> mean and sd:         0.4567615210        0.3317179712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6372999852        1.6372999852       -3.9273090715
guidesymcheck> mean and sd:         0.4467349995        0.3014606060 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14579 E=    -118.628992854137     steps=  108 RMS= 0.77568E-02 Markov E=    -119.663090558580     t=      895.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14580 E=    -119.386714240541     steps=  161 RMS= 0.62600E-02 Markov E=    -119.663090558580     t=      895.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14581 E=    -118.179169875300     steps=   93 RMS= 0.74225E-02 Markov E=    -119.663090558580     t=      895.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14582 E=    -119.692999345579     steps=  111 RMS= 0.74441E-02 Markov E=    -119.663090558580     t=      895.5
guidesymopt> initial guidesym value for identity orientation=    -20.55633165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89971124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.53984226     iterations=    10 aa     0.752344         2.20763        -1.07875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86399088     iterations=    14 aa      1.94215         1.95869       -0.704414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18274118     iterations=    12 aa     -1.19407       -0.509294       -0.666748    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.53984226     iterations=     8 aa     -1.71193         1.27413        0.355644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81901948     iterations=    11 aa     0.758130         1.02544       -0.915343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10410650     iterations=    17 aa     0.627735         2.53162        -1.29253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87327751     iterations=    20 aa    -0.724370         1.81034        -1.85418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88312073     iterations=    11 aa    -0.232357       -0.850336         1.45793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72288957     iterations=     8 aa     0.978571         1.72795       -0.657451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02151535     iterations=     8 aa    -0.223477        -1.62806       -0.164283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60290962     iterations=     8 aa     0.124229        0.373887        -2.00616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71813749     iterations=    10 aa    -0.333291        -1.10565         1.50655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98307672     iterations=    16 aa     0.897804        -1.00380         2.36278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95708495     iterations=     9 aa    -0.582293         1.56823         2.24216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97923778     iterations=    11 aa    -0.504851E-01    0.795466        -1.97469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70245125     iterations=     8 aa     0.253175       -0.759676        0.883622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72288957     iterations=    10 aa     0.713598        -1.06610         1.05569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63901004     iterations=    11 aa     0.156707E-01   -0.156714         1.76110    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95708495     iterations=     7 aa     0.773526         1.02463        0.612166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70583148     iterations=     9 aa      1.06137         1.02497        -1.76069    
guidesymopt> BEST orientation guidesym value     -21.53984226     for aa     -1.711933134         1.274127619        0.3556444547     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6929993     RMS=    0.7444119937E-02
guidesymcheck> mean and sd:         0.4080079170        0.3143688218 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4069241570        0.3229655608 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14583 E=    -118.432755177490     steps=  104 RMS= 0.71390E-02 Markov E=    -119.692999345579     t=      895.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14584 E=    -119.693772106846     steps=   63 RMS= 0.57351E-02 Markov E=    -119.692999345579     t=      895.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14585 E=    -118.803480173837     steps=  143 RMS= 0.67846E-02 Markov E=    -119.693772106846     t=      895.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14586 E=    -119.995350027265     steps=  134 RMS= 0.55809E-02 Markov E=    -119.693772106846     t=      895.8
guidesymopt> initial guidesym value for identity orientation=    -20.29336358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51128109    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72924502     iterations=     7 aa     0.615188         2.09245        0.312203    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03728491     iterations=    11 aa      2.31054        0.931794         1.24032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64444482     iterations=    11 aa     0.963496         2.58692       -0.860708E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79728619     iterations=     9 aa     -1.01338         1.93217       -0.468921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72924502     iterations=     5 aa      2.33467        0.276204       -0.974941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63744116     iterations=     8 aa    -0.389737         1.22037        0.742595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79728619     iterations=    12 aa     0.777429         2.36995        -1.26882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57462019     iterations=    14 aa     -2.32147       -0.336841       -0.116220    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57462019     iterations=    14 aa     -2.30855        0.684508       -0.531207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79728619     iterations=    11 aa     -1.08865         1.88234       -0.422015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52798743     iterations=     7 aa      1.31728         1.32826        0.872004    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03728491     iterations=    12 aa      1.50772        -1.54017        0.602328E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39445605     iterations=     6 aa      1.10057         1.63465       -0.736316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57462019     iterations=    12 aa     0.363390        -1.13060        -2.81025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64357147     iterations=    23 aa     -2.44054        0.452439        0.832170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52798743     iterations=     9 aa     0.851340         1.81416         1.32378    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63744116     iterations=    17 aa    -0.830168         1.08233         1.32786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38029796     iterations=    14 aa      1.28321         1.06496        -1.79912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32216378     iterations=    12 aa     -1.43866       -0.983584        0.411108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79728619     iterations=    19 aa     -2.27465       -0.220222        0.874034    
guidesymopt> BEST orientation guidesym value     -21.03728491     for aa      1.507715619        -1.540170873        0.6023279476E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9953500     RMS=    0.5580883393E-02
guidesymcheck> mean and sd:         0.4561491702        0.3238799738 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5131264816        0.4284842962 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.1501066916        2.7370747884       -3.4426807511
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14587 E=    -119.311283942653     steps=  103 RMS= 0.67790E-02 Markov E=    -119.995350027265     t=      895.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14588 E=    -119.643180720966     steps=   86 RMS= 0.75663E-02 Markov E=    -119.995350027265     t=      895.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14589 E=    -119.566117859598     steps=   69 RMS= 0.75201E-02 Markov E=    -119.995350027265     t=      896.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14590 E=    -120.046787336253     steps=  159 RMS= 0.60421E-02 Markov E=    -119.995350027265     t=      896.0
guidesymopt> initial guidesym value for identity orientation=    -20.25794362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74662241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36454760     iterations=     8 aa     0.194157E-01    0.182878        -2.41831    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15088464     iterations=    12 aa      1.69071        -1.45352        0.116420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60720243     iterations=    10 aa      1.81274       -0.951184         2.07143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52881468     iterations=     9 aa     0.809294        -1.54028        -1.28498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43970524     iterations=    13 aa     -1.13893         1.21074        0.318634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70718551     iterations=    16 aa      1.07058       -0.300272        0.348525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43970524     iterations=    11 aa    -0.971720        -1.49358        -1.74239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74110542     iterations=    20 aa    -0.801388        -1.62033        0.703325    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15088464     iterations=     9 aa     -1.06223       -0.240141         1.90746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52881468     iterations=     8 aa     -1.49668        0.450318       -0.712983E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74662241     iterations=    16 aa     -2.22946        0.281724        0.664119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24106906     iterations=     8 aa     0.355092       -0.333559        -2.36930    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15088464     iterations=    14 aa      1.73447        -1.40357        0.148938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71784220     iterations=    11 aa      1.17281         1.85776        0.190775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70928643     iterations=    14 aa     -1.25233         2.92684        -1.30392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28676311     iterations=    13 aa     0.635466E-01    0.549693       -0.324940    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15088464     iterations=    10 aa    -0.534001        0.745503       -0.246764    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15088464     iterations=    10 aa     0.594585        -2.20230       -0.528880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66065241     iterations=     8 aa      1.29292        0.592400        -1.26494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74110542     iterations=    13 aa     0.801366         1.16219        0.569180    
guidesymopt> BEST orientation guidesym value     -21.15088464     for aa      1.734466345        -1.403572392        0.1489380312     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0467873     RMS=    0.6042134381E-02
guidesymcheck> mean and sd:         0.4352066360        0.3571582737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6704595523        1.6704595523       -3.1095968952
guidesymcheck> mean and sd:         0.4684937990        0.4702326771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.8395567424        3.2849359571       -3.6435534297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14591 E=    -118.960649716646     steps=   87 RMS= 0.51198E-02 Markov E=    -120.046787336253     t=      896.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14592 E=    -119.331091214447     steps=   71 RMS= 0.72465E-02 Markov E=    -120.046787336253     t=      896.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14593 E=    -119.265257864427     steps=  169 RMS= 0.73949E-02 Markov E=    -120.046787336253     t=      896.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14594 E=    -120.221332841479     steps=  160 RMS= 0.55825E-02 Markov E=    -120.046787336253     t=      896.3
guidesymopt> initial guidesym value for identity orientation=    -20.06786794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91001055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61790635     iterations=     9 aa     -2.15376         1.40836       -0.861345    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91001055     iterations=    12 aa    -0.254046         2.17514       -0.938695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81347996     iterations=    18 aa    -0.823197       -0.409972         2.35555    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35911873     iterations=     8 aa    -0.179155         2.94160       -0.537646    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89924513     iterations=    34 aa     0.810746        -1.40092         2.10373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73072012     iterations=     8 aa     -2.29860        0.787371        -1.05180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35911873     iterations=    10 aa     -2.04145        -2.10033        0.520688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89924513     iterations=    15 aa     0.725518         1.75981        0.480791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45637889     iterations=     9 aa      1.00283        -1.06561        0.596690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31620483     iterations=     7 aa    -0.231385       -0.632791        -2.08971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40470588     iterations=    18 aa      1.59964        -2.09360        0.799760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89924513     iterations=    14 aa     -1.39887         1.14321        -2.45682    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91001055     iterations=    14 aa    -0.110612         2.21359        -1.01169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81347996     iterations=     9 aa      1.03585        -2.23025       -0.315717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70117469     iterations=     7 aa    -0.162071        -1.95979       -0.970273E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51518646     iterations=     7 aa     0.230454         2.22591         1.31889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73072012     iterations=    14 aa     0.852473        -1.22124        -2.89848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64837621     iterations=     9 aa     -1.63658       -0.705223        0.564589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62485692     iterations=     9 aa     -1.85414         1.54523        -1.09036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73072012     iterations=    14 aa     0.662000        -2.42398         1.18227    
guidesymopt> BEST orientation guidesym value     -20.91001055     for aa    -0.2540456156         2.175135402       -0.9386954554     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2213328     RMS=    0.5582482273E-02
guidesymcheck> mean and sd:         0.5004831960        0.4339761226 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.8248787462        1.8248787462       -3.4096502910
      61        2.4926704414        2.4926704414       -3.1203477290
guidesymcheck> suggest replacing atom       61 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14595 E=     -119.9323401659 steps=   58 RMS= 0.62129E-02                               t=      896.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14596 E=     -119.4432471229 steps=   78 RMS= 0.70517E-02                               t=      896.5
guidesymcheck> mean and sd:         0.4838160770        0.3729191639 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.6577525849        2.0376620347       -3.6616602226
      40        1.7096946429        1.9139123403       -3.1956701926
guidesymcheck> suggest replacing atom       40 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14597 E=     -119.7170433225 steps=   65 RMS= 0.75326E-02                               t=      896.5
guidesymcheck> suggest replacing atom        4 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14598 E=     -119.7104245527 steps=   68 RMS= 0.66823E-02                               t=      896.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14599 E=    -118.670509152728     steps=  107 RMS= 0.73273E-02 Markov E=    -120.221332841479     t=      896.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14600 E=    -119.300149598681     steps=   57 RMS= 0.61158E-02 Markov E=    -120.221332841479     t=      896.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14601 E=    -120.221789091439     steps=   74 RMS= 0.67110E-02 Markov E=    -120.221332841479     t=      896.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14602 E=    -120.221168737210     steps=   53 RMS= 0.60654E-02 Markov E=    -120.221789091439     t=      896.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14603 E=    -118.684152885414     steps=   89 RMS= 0.70550E-02 Markov E=    -120.221168737210     t=      896.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14604 E=    -118.775524002575     steps=  147 RMS= 0.74452E-02 Markov E=    -120.221168737210     t=      896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14605 E=    -119.089587010678     steps=  114 RMS= 0.65696E-02 Markov E=    -120.221168737210     t=      896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14606 E=    -118.758911581246     steps=  205 RMS= 0.66662E-02 Markov E=    -120.221168737210     t=      897.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14607 E=    -119.354499710369     steps=  101 RMS= 0.64302E-02 Markov E=    -120.221168737210     t=      897.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14608 E=    -119.017459161162     steps=   89 RMS= 0.68207E-02 Markov E=    -120.221168737210     t=      897.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14609 E=    -119.045911944063     steps=   92 RMS= 0.76127E-02 Markov E=    -120.221168737210     t=      897.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14610 E=    -118.295028306385     steps=  163 RMS= 0.78418E-02 Markov E=    -120.221168737210     t=      897.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14611 E=    -118.876909432839     steps=   93 RMS= 0.65522E-02 Markov E=    -120.221168737210     t=      897.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14612 E=    -118.602362374288     steps=  134 RMS= 0.74893E-02 Markov E=    -120.221168737210     t=      897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14613 E=    -119.566330744524     steps=   84 RMS= 0.63496E-02 Markov E=    -120.221168737210     t=      897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14614 E=    -120.338890381009     steps=   62 RMS= 0.64203E-02 Markov E=    -120.221168737210     t=      897.5
guidesymopt> initial guidesym value for identity orientation=    -20.14457461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79519502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53313361     iterations=     7 aa    -0.287471        -2.62835        0.347882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49628309     iterations=    12 aa     0.938896         2.38542        0.737243E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69784718     iterations=    16 aa    -0.966271        0.297691        -1.72020    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80615151     iterations=    11 aa     -1.61745        -1.47415        0.432888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61358830     iterations=     9 aa     -2.56384        0.120467        -1.71899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79818902     iterations=     7 aa     -1.67072         1.75329         1.82607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71930149     iterations=     7 aa    -0.912529        -1.87822         1.52000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63240718     iterations=    12 aa      1.23390        -1.44484        0.982927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79818902     iterations=    12 aa      1.86286        0.494456       -0.813942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42769596     iterations=     9 aa      2.41141       -0.384731        -1.99359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40519539     iterations=     7 aa     -1.89739       -0.788784         1.59918    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96467653     iterations=     7 aa     0.962539       -0.957855        -2.62623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79818902     iterations=     8 aa    -0.194418         1.99518         1.10620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69784718     iterations=     9 aa     0.141008         2.43426        0.886911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84461236     iterations=    11 aa      2.42208        0.459445        0.982548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50378992     iterations=     8 aa      2.22037       -0.372936         1.28969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57175799     iterations=     5 aa      1.46761       -0.379615        -1.35536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51521363     iterations=     7 aa     0.311855        0.503054       -0.672738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53313361     iterations=    16 aa     0.225498        0.494678        0.342763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53313361     iterations=    16 aa     0.628485        0.138564E-01    -1.83818    
guidesymopt> BEST orientation guidesym value     -20.96467653     for aa     0.9625389286       -0.9578549595        -2.626230060     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3388904     RMS=    0.6420294527E-02
guidesymcheck> mean and sd:         0.4790117414        0.4238267306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.5890505696        2.5890505696       -3.4076876280
guidesymcheck> mean and sd:         0.4595988879        0.3370539187 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14615 E=    -119.365449170773     steps=   95 RMS= 0.69375E-02 Markov E=    -120.338890381009     t=      897.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14616 E=    -119.751663425989     steps=  120 RMS= 0.53706E-02 Markov E=    -120.338890381009     t=      897.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14617 E=    -119.890404034321     steps=  180 RMS= 0.74058E-02 Markov E=    -120.338890381009     t=      897.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14618 E=    -120.329955321052     steps=   81 RMS= 0.64155E-02 Markov E=    -120.338890381009     t=      897.9
guidesymopt> initial guidesym value for identity orientation=    -20.14148830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76813432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49568828     iterations=     7 aa    -0.808256         1.50861        0.234946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75260717     iterations=    10 aa     0.452467         1.08415        -2.14905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67280952     iterations=    16 aa    -0.415325         1.24149         1.50738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75260717     iterations=    12 aa     0.488658E-01     1.04448        -1.52909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75260717     iterations=    19 aa      1.57456         2.56251         1.47903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72208161     iterations=     9 aa     0.496397        -2.48281       -0.574589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50886169     iterations=     9 aa     0.405350        -1.37027        0.716207    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75260717     iterations=    13 aa    -0.991615        0.135848         1.19689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61275666     iterations=     9 aa     0.418448         1.39772        -1.45448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58498265     iterations=    10 aa    -0.164994        -1.61179        0.125947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46396747     iterations=    10 aa    -0.357223E-01    0.553829        0.490597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66988998     iterations=     7 aa     0.505563E-01    -1.41578         1.11802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67280952     iterations=    11 aa      1.30072        -1.89368         1.38079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72956396     iterations=    13 aa     0.400685         2.35749        0.785565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72208161     iterations=    13 aa     -2.50554        -1.84150        -1.10623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62571940     iterations=     6 aa     0.785774        -1.81324        0.403368E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49172438     iterations=     7 aa     0.534894E-01   -0.580928         1.10310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62759797     iterations=     8 aa     0.649570         1.70578         2.47983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66988998     iterations=    12 aa      1.67246        0.830713       -0.674798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80226737     iterations=    11 aa    -0.207166       -0.896450        -1.55111    
guidesymopt> BEST orientation guidesym value     -20.80226737     for aa    -0.2071657239       -0.8964502560        -1.551113516     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3299553     RMS=    0.6415484146E-02
guidesymcheck> mean and sd:         0.5294586826        0.3923648864 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9786950930        1.9786950930       -3.5883923127
guidesymcheck> mean and sd:         0.5133594038        0.3822257884 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.7003137853        3.6790088782       -3.5883923127
      50        1.7012453172        2.2578002216       -3.7335265919
guidesymcheck> suggest replacing atom       50 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14619 E=     -119.3187628882 steps=   66 RMS= 0.73518E-02                               t=      897.9
guidesymcheck> suggest replacing atom        5 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14620 E=     -119.1524937796 steps=   47 RMS= 0.78665E-02                               t=      898.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14621 E=    -118.250548335500     steps=   82 RMS= 0.71010E-02 Markov E=    -120.329955321052     t=      898.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14622 E=    -120.366216538132     steps=  110 RMS= 0.71240E-02 Markov E=    -120.329955321052     t=      898.1
guidesymopt> initial guidesym value for identity orientation=    -20.18803735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75776643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70289065     iterations=    11 aa     0.105283        -1.68627        0.123314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56825456     iterations=    14 aa    -0.428241        -2.18142        -2.11490    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88549702     iterations=    14 aa     0.374567E-02     1.11459        -1.36042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71633482     iterations=    10 aa      2.52175       -0.207618        0.545994    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88549702     iterations=    17 aa     -1.13759       -0.111597E-01     1.50406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78367945     iterations=     9 aa     -1.05725        0.272883        -1.73958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71633482     iterations=     9 aa    -0.866087        -2.58814       -0.909971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71063246     iterations=     9 aa     0.759079E-01    -1.98903       -0.479519    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06009480     iterations=    26 aa     0.905069E-01     1.03768         1.40065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52117527     iterations=     7 aa    -0.218756       -0.450703       -0.881366E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88549702     iterations=    22 aa     0.634275         1.15008        -2.22971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42142546     iterations=    11 aa      1.10376         1.44971         1.45423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77492781     iterations=    14 aa     0.188885       -0.940298        -1.18183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52117527     iterations=     7 aa     -3.01277        0.797551        0.788423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58830827     iterations=     7 aa      1.31676        -1.27138        -2.15631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78367945     iterations=    12 aa     -1.03977        0.101935        -1.46125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61716525     iterations=    15 aa     0.387157       -0.782250        0.361776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88549702     iterations=     9 aa     0.304803         1.15826        -1.80798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88549702     iterations=    15 aa    -0.832944        0.599590        0.362143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71063246     iterations=    12 aa    -0.567767         1.03892        0.167174    
guidesymopt> BEST orientation guidesym value     -21.06009480     for aa     0.9050690051E-01     1.037683949         1.400649827     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3662165     RMS=    0.7123962765E-02
guidesymcheck> mean and sd:         0.4860944509        0.4562470718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.7155078065        2.7155078065       -3.4481170122
guidesymcheck> mean and sd:         0.4828298797        0.4335115807 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.2293168233        2.8949194562       -3.5126401131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14623 E=    -120.398150014917     steps=   72 RMS= 0.62513E-02 Markov E=    -120.366216538132     t=      898.2
guidesymopt> initial guidesym value for identity orientation=    -20.20945773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84003078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97636515     iterations=     9 aa     0.656158E-01     1.05683         1.51216    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41402637     iterations=     8 aa     0.317375         1.80326        -1.71903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28969696     iterations=    11 aa     -1.27516         1.05803         1.58461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59973055     iterations=     8 aa    -0.931546E-01     2.75900       -0.932272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31363003     iterations=     9 aa    -0.449907         1.71512       -0.864218    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97636515     iterations=    12 aa    -0.150162E-01    -2.37090        0.940436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17664843     iterations=    10 aa     0.672512        -2.38897        -1.83792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84003078     iterations=     8 aa     -2.51245        -1.13259         1.15351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43627842     iterations=     9 aa      1.24951         1.39860       -0.111282E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47743643     iterations=    10 aa     0.501764        -1.87176        -1.48626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39473491     iterations=     9 aa    -0.245170        0.654399E-01    -1.85061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80568232     iterations=     9 aa    -0.429366        0.920316       -0.557117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69835918     iterations=     7 aa     0.744379        0.521319        0.368946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52491921     iterations=    14 aa     0.928940        0.373246        -1.73320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47743643     iterations=    10 aa    -0.866650        -1.71980         2.11555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96224472     iterations=    14 aa    -0.677495        -2.17055        0.476328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59973055     iterations=     8 aa     0.670691       -0.159416        0.146576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41402637     iterations=     8 aa     -1.64417       -0.553979         1.46077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20063799     iterations=     7 aa      1.22655         1.25259        0.491610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53852432     iterations=    12 aa     0.204360         2.65748        0.268269    
guidesymopt> BEST orientation guidesym value     -20.97636515     for aa     0.6561577503E-01     1.056827969         1.512162828     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3981500     RMS=    0.6251300336E-02
guidesymcheck> mean and sd:         0.4587778723        0.3383425553 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.5563210271        1.5563210271       -2.7832481749
      53        1.6761541446        1.6761541446       -3.1911855004
guidesymcheck> suggest replacing atom       53 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14624 E=     -119.3540819040 steps=   93 RMS= 0.61768E-02                               t=      898.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14625 E=     -120.2078313503 steps=   47 RMS= 0.69667E-02                               t=      898.3
guidesymcheck> mean and sd:         0.4593749372        0.3218154565 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4639329602        3.1400871049       -3.2196352932
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14626 E=    -119.278080527766     steps=   93 RMS= 0.61288E-02 Markov E=    -120.398150014917     t=      898.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14627 E=    -120.397768285003     steps=   63 RMS= 0.64825E-02 Markov E=    -120.398150014917     t=      898.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14628 E=    -120.436233524214     steps=   87 RMS= 0.78066E-02 Markov E=    -120.397768285003     t=      898.4
guidesymopt> initial guidesym value for identity orientation=    -20.23644241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74433138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29320168     iterations=    10 aa     -1.57727        0.822111         1.49692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49037424     iterations=     6 aa    -0.502330         1.83686        0.179982E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74433138     iterations=     8 aa    -0.621332         1.18044         1.79558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40323050     iterations=     6 aa    -0.962214       -0.974111       -0.149372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42945132     iterations=     9 aa      1.03789         1.25739         1.86735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58347444     iterations=    15 aa     0.690678       -0.263116        0.198844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65433401     iterations=    13 aa     0.733409         1.05849        -1.96406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43109858     iterations=    18 aa      1.05119         1.78065        -1.84835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57801026     iterations=     8 aa     -1.23022        -1.23406         1.71829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48357192     iterations=     8 aa     0.379808        0.235225        0.502270    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74267688     iterations=    14 aa     -2.52370       -0.362451E-01    0.865444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67429587     iterations=    10 aa    -0.937184         1.98560       -0.292642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68713907     iterations=    11 aa    -0.571553       -0.701055        0.440476    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98907346     iterations=    10 aa    -0.731593         1.04153         2.51963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35335720     iterations=    11 aa      2.26675       -0.389741        -1.41966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49793843     iterations=    10 aa      1.92557        0.234985        -1.97235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93378415     iterations=    11 aa     -2.21086       -0.787622       -0.109674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54851926     iterations=    11 aa      1.05909       -0.401727       -0.360124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49037424     iterations=     8 aa    -0.519480        -1.21392        -1.13429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82358988     iterations=    15 aa      2.13440       -0.424850        0.715311    
guidesymopt> BEST orientation guidesym value     -20.98907346     for aa    -0.7315932514         1.041529668         2.519629377     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4362335     RMS=    0.7806604078E-02
guidesymcheck> mean and sd:         0.4768802058        0.3603543978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5986522140        1.5986522140       -2.7924868243
guidesymcheck> mean and sd:         0.4581305029        0.3261429349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14629 E=    -119.114788828906     steps=  129 RMS= 0.51905E-02 Markov E=    -120.436233524214     t=      898.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14630 E=    -119.584185177241     steps=   91 RMS= 0.73310E-02 Markov E=    -120.436233524214     t=      898.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14631 E=    -119.815885186955     steps=   78 RMS= 0.69013E-02 Markov E=    -120.436233524214     t=      898.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14632 E=    -120.376672752288     steps=   96 RMS= 0.66055E-02 Markov E=    -120.436233524214     t=      898.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14633 E=    -119.740232543002     steps=  133 RMS= 0.64764E-02 Markov E=    -120.436233524214     t=      898.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14634 E=    -120.201912415595     steps=   62 RMS= 0.67475E-02 Markov E=    -120.436233524214     t=      898.8
guidesymopt> initial guidesym value for identity orientation=    -19.92456155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95651392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43688177     iterations=    19 aa      1.72221        0.294358        0.642281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23923977     iterations=    11 aa     -2.23450        0.203186         1.55980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24840059     iterations=    11 aa    -0.547005         1.44193        0.839943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23814121     iterations=     9 aa    -0.625284        0.900837E-01    -2.50181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51058583     iterations=    26 aa    -0.214284       -0.914259        -1.65257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50569283     iterations=    11 aa      2.40452        0.363364         1.42580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24840059     iterations=     7 aa      1.56872        0.682880        -1.57038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02564060     iterations=     8 aa     -1.26097         1.24168        -1.94806    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95651392     iterations=    24 aa    -0.355468        -2.23288        0.638882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25774333     iterations=    14 aa     0.798557         1.72512        -1.06058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82990047     iterations=    12 aa     0.576380        0.556852        0.607290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54963633     iterations=    16 aa      1.27816        -2.70502        -1.35653    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95651392     iterations=    12 aa     -1.11687        0.953781         2.83262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51058583     iterations=    12 aa     -1.39052         1.84996       -0.821208E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46169116     iterations=    11 aa     0.550571         1.19125        -2.12482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46169116     iterations=    12 aa      2.26284        0.729601E-01    0.968432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70335480     iterations=    16 aa    -0.711897        0.742949         2.71990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25774333     iterations=     8 aa     -1.28941         1.28454        0.677040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24770604     iterations=    12 aa    -0.240922E-01    -2.86634        0.603080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43688177     iterations=    34 aa      1.29403         1.55773         1.61056    
guidesymopt> BEST orientation guidesym value     -20.95651392     for aa    -0.3554677144        -2.232877673        0.6388821751     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2019124     RMS=    0.6747473536E-02
guidesymcheck> mean and sd:         0.4746017766        0.4577565060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.1761297673        3.1761297673       -3.7306090680
guidesymcheck> mean and sd:         0.5054393016        0.5042291982 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        3.3011272094        6.4772569767       -3.7306090680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14635 E=    -118.904438723612     steps=  112 RMS= 0.72941E-02 Markov E=    -120.201912415595     t=      898.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14636 E=    -118.822815234093     steps=   89 RMS= 0.63366E-02 Markov E=    -120.201912415595     t=      898.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14637 E=    -118.161831474515     steps=   87 RMS= 0.76357E-02 Markov E=    -120.201912415595     t=      899.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14638 E=    -119.772677065518     steps=   81 RMS= 0.67463E-02 Markov E=    -120.201912415595     t=      899.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14639 E=    -118.330308236852     steps=  127 RMS= 0.67626E-02 Markov E=    -120.201912415595     t=      899.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14640 E=    -120.203619307882     steps=   69 RMS= 0.75120E-02 Markov E=    -120.201912415595     t=      899.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14641 E=    -120.189189652411     steps=  145 RMS= 0.79407E-02 Markov E=    -120.203619307882     t=      899.3
guidesymopt> initial guidesym value for identity orientation=    -19.94758052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18691745    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48896063     iterations=    15 aa     0.437157       -0.905841         1.92908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23657884     iterations=     9 aa      1.68956       -0.145403         1.90192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43842661     iterations=    12 aa     0.738305        0.639677       -0.945288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30760429     iterations=     6 aa     -1.67631       -0.181990        -2.76437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16713632     iterations=     9 aa     -1.44844        0.232932       -0.974061    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61718592     iterations=     9 aa    -0.491901        -2.44138        0.456870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15634820     iterations=    12 aa     -1.60428        -1.35452         1.22924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39380934     iterations=     8 aa     0.560202       -0.520835       -0.431314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52711975     iterations=    17 aa     0.825423        -1.93133       -0.134176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39380934     iterations=     8 aa     0.757749       -0.147692        0.627195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26339185     iterations=    12 aa    -0.677100         1.60211         1.54589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13134459     iterations=     8 aa    -0.469638        -1.82460        -1.93194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52711975     iterations=     7 aa     0.898919        0.995549        -2.21236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50507197     iterations=    14 aa     -1.11430        0.467759         1.27073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59252687     iterations=    17 aa    -0.728209         2.52549         1.07900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59252687     iterations=    15 aa     -2.17094         2.05793         1.30660    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64669168     iterations=    11 aa    -0.625349        0.860376       -0.299776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59252687     iterations=    14 aa     -2.86430         1.49260         1.29706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23106044     iterations=     8 aa    -0.219072       -0.112413        0.125314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59252687     iterations=     9 aa    -0.892614        0.622173        -2.35063    
guidesymopt> BEST orientation guidesym value     -20.64669168     for aa    -0.6253488708        0.8603760286       -0.2997764126     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1891897     RMS=    0.7940682332E-02
guidesymcheck> mean and sd:         0.4872269428        0.3475782481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5164145870        0.3735477487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7071726899        3.1256562426       -2.5450557063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14642 E=    -119.822535572942     steps=   89 RMS= 0.74702E-02 Markov E=    -120.189189652411     t=      899.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14643 E=    -120.059240195264     steps=   89 RMS= 0.67299E-02 Markov E=    -120.189189652411     t=      899.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14644 E=    -119.595565184669     steps=   71 RMS= 0.67387E-02 Markov E=    -120.189189652411     t=      899.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14645 E=    -119.351848908632     steps=  101 RMS= 0.65318E-02 Markov E=    -120.189189652411     t=      899.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14646 E=    -119.995087621908     steps=  111 RMS= 0.66362E-02 Markov E=    -120.189189652411     t=      899.6
guidesymopt> initial guidesym value for identity orientation=    -20.09377035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73035674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57058538     iterations=    14 aa     -1.47824        -2.37875         1.13733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25763899     iterations=    10 aa     -1.55222        -1.74733       -0.591445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68249826     iterations=    11 aa     0.985359        -1.05108       -0.506481    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78870328     iterations=    11 aa      2.14006         1.44505         1.49188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21911823     iterations=     8 aa     0.131311        0.773982       -0.402464    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79036555     iterations=     9 aa     0.994831         2.23167        -1.03859    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00364228     iterations=    11 aa     0.225857        -1.04090         2.28707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78362203     iterations=    11 aa     -2.43232        0.750104        -1.13383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68249826     iterations=    17 aa     0.941025        -1.09904       -0.580260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25763899     iterations=     7 aa    -0.163141        0.877847        0.634914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50180280     iterations=     9 aa    -0.710759        -2.25251        -1.87714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78870328     iterations=    11 aa     -1.23514       -0.559582         2.19502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21718115     iterations=    12 aa     0.443749        -1.26280        -2.13245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41934690     iterations=     8 aa     0.157604        0.465670         1.97303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79036555     iterations=    19 aa    -0.785552         2.07647       -0.248619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78389872     iterations=    13 aa    -0.373217        -1.01923        -1.93340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78362203     iterations=    19 aa     -2.16220       -0.768815       -0.549958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24144034     iterations=     7 aa      1.89539        -2.05437       -0.262235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78389872     iterations=    12 aa     0.338081       -0.858225       -0.605077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34105228     iterations=    10 aa    -0.231435         2.48351       -0.314797E-01
guidesymopt> BEST orientation guidesym value     -21.00364228     for aa     0.2258571666        -1.040899591         2.287068417     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9950876     RMS=    0.6636235832E-02
guidesymcheck> mean and sd:         0.4736504047        0.4559360048 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        2.0683672667        2.0683672667       -3.5881601445
      53        2.2124760547        2.2124760547       -3.2088087714
guidesymcheck> suggest replacing atom       53 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14647 E=     -120.3566921591 steps=  111 RMS= 0.67419E-02                               t=      899.7
guidesymcheck> suggest replacing atom        5 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14648 E=     -120.1949563113 steps=  194 RMS= 0.72622E-02                               t=      899.7
guidesymcheck> mean and sd:         0.4329025552        0.3467105311 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6818509260        3.8943269807       -3.4662270013
guidesymcheck> new minimum improves the energy from     -119.9950876     to     -120.3566922    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14649 E=    -119.969336237578     steps=   68 RMS= 0.66203E-02 Markov E=    -120.356692159147     t=      899.8
guidesymopt> initial guidesym value for identity orientation=    -20.37169547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08877051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37226327     iterations=    20 aa     0.686773        -1.98165        -1.95081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71989915     iterations=    12 aa     -1.55694        -1.39785         1.75950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51415183     iterations=     7 aa     0.853760        -1.50178         1.60891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35984604     iterations=    10 aa    -0.673297        -2.64457       -0.698356    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08877051     iterations=    19 aa      2.08130        0.894947       -0.190565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89598216     iterations=    28 aa    -0.888879        0.563636        0.427735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01961639     iterations=    10 aa    -0.374862         1.06782         2.13235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65276315     iterations=    10 aa     -1.98205       -0.141414         1.15386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65276315     iterations=    10 aa      1.29296       -0.431126        0.758548    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74648700     iterations=    12 aa     -2.53856       -0.334254        0.886364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48156667     iterations=     8 aa    -0.427648       -0.532865        -2.92918    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08877051     iterations=    10 aa      2.35220       -0.251545       -0.713080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52731656     iterations=     9 aa     0.157819         1.63094        0.314310    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73228547     iterations=    13 aa     -1.51961         1.30340        0.412291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01961639     iterations=    14 aa     -2.04407         1.84564        -1.33662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73228547     iterations=     7 aa     0.417263E-01     2.05245       -0.720827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56264335     iterations=    15 aa      1.36935       -0.589980        -1.52967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16975050     iterations=     7 aa     -1.49278         2.16486        0.460977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48156667     iterations=    13 aa    -0.488544       -0.522297        -3.07321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50608558     iterations=    23 aa     -1.40174        0.754200       -0.432941    
guidesymopt> BEST orientation guidesym value     -21.08877051     for aa      2.081295480        0.8949469397       -0.1905652691     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3566922     RMS=    0.6620261082E-02
guidesymcheck> mean and sd:         0.4500566145        0.3317736294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4408890247        0.3311561739 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5597208125        2.5530703674       -3.6924847586
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14650 E=    -120.075429588549     steps=   65 RMS= 0.68497E-02 Markov E=    -120.356692159147     t=      899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14651 E=    -120.196050753426     steps=   69 RMS= 0.75223E-02 Markov E=    -120.356692159147     t=      899.9
guidesymopt> initial guidesym value for identity orientation=    -20.12298666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93369394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93369394     iterations=    11 aa    -0.798327        0.635273        0.254362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73533287     iterations=    15 aa      1.27922         1.90869        0.425992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16127544     iterations=    16 aa    -0.960607         1.43526         1.91916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13682162     iterations=     7 aa     -1.24198         2.40055       -0.202331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29977471     iterations=    12 aa     -1.35931        0.276177        -1.09043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41028521     iterations=     8 aa      1.05012         1.32009        -1.19183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73533287     iterations=    17 aa     0.193452E-01     2.48289        0.975733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08143984     iterations=    12 aa     -2.78408        0.108990E-01    -1.17119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43580711     iterations=    16 aa     0.886387        0.776038         2.81739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16454343     iterations=    11 aa     0.257387        -2.21444         2.38423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73533287     iterations=    13 aa    -0.949354        0.179434        -1.41723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43580711     iterations=    11 aa     0.527265       -0.590291       -0.713082E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37546404     iterations=    22 aa      1.10675        -1.33882         1.16689    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93369394     iterations=    16 aa     -1.07048        0.180145         1.17040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18342018     iterations=    18 aa     0.633187         2.06149         2.01166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37373427     iterations=     9 aa    -0.894437       -0.802919        -1.97392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29977471     iterations=    20 aa     0.970734         1.65678        0.824725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73533287     iterations=    25 aa    -0.614016       -0.640963        0.431978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16454343     iterations=    19 aa     0.925395        -1.70019        -1.61088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13727216     iterations=     6 aa    -0.201496       -0.129836       -0.946861    
guidesymopt> BEST orientation guidesym value     -20.93369394     for aa    -0.7983270457        0.6352733119        0.2543619209     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1960508     RMS=    0.7522346556E-02
guidesymcheck> mean and sd:         0.4363027373        0.3050449280 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4614608447        0.3488787808 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14652 E=    -118.759802780079     steps=   84 RMS= 0.51744E-02 Markov E=    -120.196050753426     t=      900.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14653 E=    -120.198371074337     steps=   75 RMS= 0.76405E-02 Markov E=    -120.196050753426     t=      900.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14654 E=    -118.901220118648     steps=  119 RMS= 0.63192E-02 Markov E=    -120.198371074337     t=      900.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14655 E=    -119.459255289421     steps=   98 RMS= 0.76393E-02 Markov E=    -120.198371074337     t=      900.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14656 E=    -119.255910217339     steps=  136 RMS= 0.66592E-02 Markov E=    -120.198371074337     t=      900.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14657 E=    -120.202756583961     steps=   70 RMS= 0.65835E-02 Markov E=    -120.198371074337     t=      900.3
guidesymopt> initial guidesym value for identity orientation=    -20.20813940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65271534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69408771     iterations=     9 aa     0.196897         2.41672        0.880348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20035678     iterations=     7 aa     0.653618        -1.62284         1.45639    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79464582     iterations=    14 aa     0.191140        -2.22247       -0.739821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16219011     iterations=    13 aa     0.524758        -2.52288        -1.13365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22469780     iterations=    12 aa     0.528616        0.203606         2.24603    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87453992     iterations=    10 aa     -1.72595        -1.52141        0.648862E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58538238     iterations=    20 aa     -2.21457        -1.81220         1.19565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15543845     iterations=     8 aa    -0.842248         1.91063        -1.20093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43263328     iterations=     6 aa     0.463928        0.315547       -0.235067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38409163     iterations=    14 aa    -0.398959        -1.99419         1.17016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38409163     iterations=    14 aa     0.906480        0.942024        0.517150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58538238     iterations=    11 aa     0.240059       -0.781503       -0.832280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79464582     iterations=    13 aa      2.08318       -0.694122        0.598754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45312104     iterations=    14 aa     0.609156E-01     2.04686       -0.812354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22631036     iterations=     9 aa     -1.56756        0.148903        0.154670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58538238     iterations=    18 aa     0.921446E-01   -0.839704        -1.18740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16221074     iterations=     6 aa      1.19555        0.876584        -1.50774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46685100     iterations=     8 aa     0.917359        -2.87731        0.528910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69408771     iterations=    12 aa    -0.577608       -0.685677        0.466465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28070423     iterations=    11 aa     -1.31376        0.298138        0.455932    
guidesymopt> BEST orientation guidesym value     -20.87453992     for aa     -1.725949409        -1.521412671        0.6488616076E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2027566     RMS=    0.6583517321E-02
guidesymcheck> mean and sd:         0.4718810572        0.4396958000 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        2.0248327175        2.0248327175       -3.3545165566
      25        2.2274547264        2.2274547264       -3.5724785347
guidesymcheck> suggest replacing atom       25 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14658 E=     -118.9778389771 steps=   65 RMS= 0.65256E-02                               t=      900.3
guidesymcheck> suggest replacing atom       56 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14659 E=     -119.5697567283 steps=  105 RMS= 0.77207E-02                               t=      900.4
guidesymcheck> mean and sd:         0.4425057107        0.3552125278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5108620841        2.7887440817       -3.6610885194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14660 E=    -119.200705609829     steps=   96 RMS= 0.61779E-02 Markov E=    -120.202756583961     t=      900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14661 E=    -120.118849693248     steps=   64 RMS= 0.75947E-02 Markov E=    -120.202756583961     t=      900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14662 E=    -120.043073798228     steps=   71 RMS= 0.77702E-02 Markov E=    -120.202756583961     t=      900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14663 E=    -119.967705660109     steps=  105 RMS= 0.70492E-02 Markov E=    -120.202756583961     t=      900.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14664 E=    -118.275929219122     steps=  130 RMS= 0.69525E-02 Markov E=    -120.202756583961     t=      900.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14665 E=    -119.943729377263     steps=   69 RMS= 0.72304E-02 Markov E=    -120.202756583961     t=      900.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14666 E=    -119.792431263198     steps=   74 RMS= 0.64946E-02 Markov E=    -120.202756583961     t=      900.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14667 E=    -120.293770610792     steps=  137 RMS= 0.55164E-02 Markov E=    -120.202756583961     t=      900.8
guidesymopt> initial guidesym value for identity orientation=    -20.31010692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84717519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40596454     iterations=    10 aa     0.196058E-01    0.102443         1.09871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49833544     iterations=    15 aa      1.54627        -1.97502       -0.437508E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48443351     iterations=    15 aa      2.24437         1.32030       -0.252300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47065653     iterations=    10 aa      1.97853       -0.566940         1.93509    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92049571     iterations=    10 aa     -1.58390        -2.09724        -1.29926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49970223     iterations=    10 aa      1.21501       -0.877100       -0.918764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92341257     iterations=    10 aa     0.708550        -1.90692       -0.409822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37991703     iterations=    11 aa     -2.33650        -1.22813        0.642255    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92341257     iterations=    12 aa     -1.34087       -0.309544         1.95003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85219011     iterations=    11 aa     -2.40434        0.305328       -0.896658    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92341257     iterations=    12 aa      1.22356        -1.59513       -0.310260E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36721879     iterations=    13 aa    -0.851609       -0.613210         1.47428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85219011     iterations=    10 aa     -1.74971         2.34347        -1.39344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22717573     iterations=     7 aa    -0.469574       -0.786432        -1.17378    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92341257     iterations=     8 aa     0.273319        -2.06202       -0.686739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22717573     iterations=     8 aa     -1.18798       -0.268627        -2.63273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84717519     iterations=     7 aa     -1.12557        0.671957        -2.23276    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79480932     iterations=    10 aa     0.234670       -0.826119       -0.931630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79480932     iterations=     8 aa     0.964816        0.356974         2.14660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41960050     iterations=     9 aa    -0.364625         1.27554         2.80854    
guidesymopt> BEST orientation guidesym value     -20.92341257     for aa     0.2733189963        -2.062024044       -0.6867392629     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2937706     RMS=    0.5516393049E-02
guidesymcheck> mean and sd:         0.4786833568        0.3716501952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6620984319        1.6620984319       -3.5070067110
guidesymcheck> mean and sd:         0.4709670068        0.3454539947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5574406558        2.2558978513       -3.0415556368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14668 E=    -120.292308767206     steps=   53 RMS= 0.76253E-02 Markov E=    -120.293770610792     t=      900.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14669 E=    -119.375671654641     steps=   93 RMS= 0.79024E-02 Markov E=    -120.292308767206     t=      901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14670 E=    -119.742746234274     steps=   91 RMS= 0.64729E-02 Markov E=    -120.292308767206     t=      901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14671 E=    -120.292883651544     steps=   52 RMS= 0.60937E-02 Markov E=    -120.292308767206     t=      901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14672 E=    -119.860788056038     steps=  119 RMS= 0.77788E-02 Markov E=    -120.292883651544     t=      901.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14673 E=    -117.852100167591     steps=  107 RMS= 0.68095E-02 Markov E=    -120.292883651544     t=      901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14674 E=    -119.927085994205     steps=  108 RMS= 0.79583E-02 Markov E=    -120.292883651544     t=      901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14675 E=    -120.293611724039     steps=   66 RMS= 0.54447E-02 Markov E=    -120.292883651544     t=      901.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14676 E=    -120.107237882633     steps=   92 RMS= 0.74636E-02 Markov E=    -120.293611724039     t=      901.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14677 E=    -120.293312454197     steps=   56 RMS= 0.70871E-02 Markov E=    -120.293611724039     t=      901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14678 E=    -119.521137386375     steps=   80 RMS= 0.78191E-02 Markov E=    -120.293312454197     t=      901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14679 E=    -118.656089580074     steps=  110 RMS= 0.77540E-02 Markov E=    -120.293312454197     t=      901.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14680 E=    -120.024146471802     steps=  100 RMS= 0.79944E-02 Markov E=    -120.293312454197     t=      901.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14681 E=    -119.774135291011     steps=  122 RMS= 0.78182E-02 Markov E=    -120.293312454197     t=      901.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14682 E=    -118.903518010969     steps=  163 RMS= 0.56901E-02 Markov E=    -120.293312454197     t=      901.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14683 E=    -117.408597418486     steps=  101 RMS= 0.66308E-02 Markov E=    -120.293312454197     t=      901.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14684 E=    -120.288841039244     steps=   82 RMS= 0.79666E-02 Markov E=    -120.293312454197     t=      901.8
guidesymopt> initial guidesym value for identity orientation=    -20.28296665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88152327    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61465782     iterations=     8 aa      1.06290         1.28414        -1.37640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33211122     iterations=    12 aa    -0.420532E-01    0.688611E-01     2.35820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81068562     iterations=    13 aa     -1.46763         1.78442       -0.966327E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61465782     iterations=    10 aa     0.813612         1.38647        -1.13232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81068562     iterations=    17 aa     0.270578       -0.818664       -0.871708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25049748     iterations=     7 aa     -1.85397        -2.38056        0.364494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31116885     iterations=    19 aa     0.987010E-01   -0.505243        0.938930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74532314     iterations=     8 aa    -0.269852E-01    -1.59472        0.953760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32023228     iterations=     9 aa    -0.603611       -0.749292        -1.48848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42108069     iterations=    12 aa     -1.58344        0.852714        -1.41490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60298301     iterations=     8 aa    -0.239077        -1.27077        0.454682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87588521     iterations=     9 aa      1.52794         1.88629        0.376189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74532314     iterations=    10 aa    -0.551803        -1.42648        0.399245    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87905825     iterations=     9 aa      1.03937       -0.641558        -2.35920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46783746     iterations=     7 aa     0.442918        0.707820       -0.539933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61465782     iterations=    14 aa      2.06280       -0.177965         1.85361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31910202     iterations=    12 aa    -0.773009         1.28188        -1.43850    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87905825     iterations=     9 aa      1.05111       -0.255735        -1.80713    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87905825     iterations=    10 aa      2.15560        -1.92534         1.43491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34848713     iterations=    13 aa     0.559570        0.587976         2.90622    
guidesymopt> BEST orientation guidesym value     -20.88152327     for aa      2.165713590        -1.169155769        -1.292877862     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2888410     RMS=    0.7966558942E-02
guidesymcheck> mean and sd:         0.4819736992        0.3397277972 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8343448595        1.8343448595       -3.1444918802
guidesymcheck> mean and sd:         0.4500389457        0.2740866747 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.2875720960        1.8418732449       -3.3596586867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14685 E=    -120.287784496508     steps=   93 RMS= 0.74183E-02 Markov E=    -120.288841039244     t=      901.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14686 E=    -119.567581133974     steps=   77 RMS= 0.66012E-02 Markov E=    -120.287784496508     t=      901.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14687 E=    -120.281817666908     steps=   72 RMS= 0.62148E-02 Markov E=    -120.287784496508     t=      902.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14688 E=    -119.341536835109     steps=  115 RMS= 0.63158E-02 Markov E=    -120.287784496508     t=      902.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14689 E=    -119.516345554495     steps=  134 RMS= 0.74951E-02 Markov E=    -120.287784496508     t=      902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14690 E=    -120.293525716943     steps=   54 RMS= 0.66328E-02 Markov E=    -120.287784496508     t=      902.2
guidesymopt> initial guidesym value for identity orientation=    -20.32752321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90150721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96575734     iterations=    12 aa     0.902533        -1.80467       -0.266317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74198268     iterations=     9 aa      1.87204       -0.658481       -0.861545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61526409     iterations=     9 aa     -1.07688       -0.814185       -0.826771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58799786     iterations=     8 aa    -0.152033E-01    -1.35272        -1.20270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39587134     iterations=    18 aa     -1.00270        -2.90293        0.332110E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43053632     iterations=    10 aa     0.783023         1.38074       -0.721777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72585119     iterations=     7 aa     -1.26260        0.871272E-01    -2.10615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89671076     iterations=    22 aa     -2.30643        0.570269        0.551235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40427999     iterations=     8 aa     0.855151        -1.79811        0.737082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55102016     iterations=    13 aa      1.39838       -0.606777        -1.40389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63558598     iterations=    11 aa      1.61592        0.902859        -1.90817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36368198     iterations=    10 aa    -0.101960        0.483915        0.708558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31641181     iterations=     6 aa     -1.35238       -0.197092E-01    0.250433    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96575734     iterations=    12 aa      2.24494        0.285400         1.23119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48502287     iterations=     8 aa     0.305165        0.774027       -0.190176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92040633     iterations=    15 aa     -2.17986         2.21551         1.20902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63558598     iterations=     7 aa      2.05259       -0.233003         1.81521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40427999     iterations=     7 aa     0.359760        -1.90567        0.400421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54752663     iterations=    16 aa      1.42759        0.560184        0.712604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94408502     iterations=     9 aa      1.02412       -0.533928        -2.25002    
guidesymopt> BEST orientation guidesym value     -20.96575734     for aa      2.244936516        0.2853998837         1.231191129     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2935257     RMS=    0.6632810784E-02
guidesymcheck> mean and sd:         0.4832893904        0.3803943924 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7800931375        1.7800931375       -3.5107090198
guidesymcheck> mean and sd:         0.4733641603        0.3598934448 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6943546659        2.2928824746       -3.0454119359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14691 E=    -120.132350771247     steps=   91 RMS= 0.75371E-02 Markov E=    -120.293525716943     t=      902.2
guidesymopt> initial guidesym value for identity orientation=    -20.30795923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78237725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90104345     iterations=    14 aa      1.44629        -1.73659       -0.468439E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45599477     iterations=    12 aa    -0.724222         1.89916        0.975961    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33160010     iterations=    11 aa     0.805955E-01     1.61958        0.464752E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03928091     iterations=    16 aa     0.668831         1.23478        -1.92448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69967269     iterations=    10 aa    -0.296745         2.25644         1.45365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89214566     iterations=    12 aa     0.941394        0.164459         1.81918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37338608     iterations=    13 aa      2.02034       -0.744875         1.76058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38308011     iterations=    15 aa     0.270144E-01    0.105106       -0.783168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88162214     iterations=    10 aa      1.10027        -2.44379         1.05094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49965771     iterations=     8 aa     0.742289        0.956491        0.644822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88162214     iterations=    17 aa     0.817387       -0.951434        -3.00211    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47983436     iterations=    13 aa      2.13562        -1.07622       -0.194510E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78237725     iterations=     9 aa    -0.518429       -0.963658        0.726842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49965771     iterations=     8 aa     0.123031        -2.23978         1.33528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61103424     iterations=     7 aa     0.972645        -1.38326        -1.54083    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03928091     iterations=    15 aa      1.25638         1.06226        -2.50538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51351543     iterations=    23 aa      1.65668        -2.16761        0.446018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61103424     iterations=    10 aa     0.965377E-02     2.34724        -2.13413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49965771     iterations=    13 aa     -1.59863        -1.12772        0.932985E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86293346     iterations=     9 aa    -0.870828        -2.20058       -0.976596    
guidesymopt> BEST orientation guidesym value     -21.03928091     for aa     0.6688313973         1.234777847        -1.924475664     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1323508     RMS=    0.7537117073E-02
guidesymcheck> mean and sd:         0.4378707843        0.3373278014 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4685774038        0.4248018628 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.8196510981        3.1598097187       -2.9549161308
      21        2.0087948853        2.9346164414       -3.3710324218
guidesymcheck> suggest replacing atom       21 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14692 E=     -120.0471337978 steps=  119 RMS= 0.79432E-02                               t=      902.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14693 E=     -120.1106886401 steps=   57 RMS= 0.59391E-02                               t=      902.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14694 E=    -120.012125098157     steps=   98 RMS= 0.68242E-02 Markov E=    -120.132350771247     t=      902.4
guidesymopt> initial guidesym value for identity orientation=    -20.19316293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62613887    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53665878     iterations=    10 aa     -2.11465        -1.15995       -0.300622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31963964     iterations=     9 aa      1.03394         1.23993         1.43607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54275063     iterations=    17 aa     -1.27149        0.471358        -1.46191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53665878     iterations=    13 aa     -2.38658       -0.598085       -0.529916    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98300650     iterations=     8 aa      2.20662        0.845548         1.46961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40303547     iterations=     7 aa      1.19681       -0.660810        0.547205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31963964     iterations=    12 aa     -1.62639        0.576904       -0.479498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40589229     iterations=    13 aa     -1.54895        -2.31734        -1.34939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13144579     iterations=     8 aa    -0.372242        -1.59678         2.67029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40303547     iterations=     8 aa      1.52665        0.182815         1.56678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31963964     iterations=    12 aa     0.177348         1.99586         2.28060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46192679     iterations=    20 aa      2.06264        -1.86641        0.293641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62613887     iterations=    17 aa     0.809780        -2.02695       -0.182230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20878856     iterations=    11 aa     0.521366        0.489621         2.17664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34702706     iterations=     9 aa    -0.711935       -0.475165         1.75373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34702706     iterations=     9 aa      2.40255       -0.205177        0.233937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43578731     iterations=    14 aa     0.109773         1.04100        0.970710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43578731     iterations=    17 aa    -0.137041        -2.21212        0.660065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34702706     iterations=    16 aa      2.34913       -0.498861        0.118994    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98327552     iterations=    23 aa     -2.46390       -0.608153        0.990269    
guidesymopt> BEST orientation guidesym value     -20.98327552     for aa     -2.463901380       -0.6081525558        0.9902693735     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0121251     RMS=    0.6824240510E-02
guidesymcheck> mean and sd:         0.4254607884        0.3353097130 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4183248846        0.3106500437 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14695 E=    -118.567177920037     steps=  135 RMS= 0.59889E-02 Markov E=    -120.012125098157     t=      902.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14696 E=    -120.009219051510     steps=   64 RMS= 0.78005E-02 Markov E=    -120.012125098157     t=      902.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14697 E=    -120.202481273541     steps=  113 RMS= 0.46634E-02 Markov E=    -120.009219051510     t=      902.7
guidesymopt> initial guidesym value for identity orientation=    -19.91350785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00934709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74406269     iterations=    10 aa    -0.286547         1.15243         1.92351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69983238     iterations=     9 aa     -2.09830        -1.06270       -0.231968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19059589     iterations=     9 aa    -0.219956        -2.14524         2.39502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83050846     iterations=    15 aa    -0.698604         2.23293       -0.457919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21918433     iterations=    15 aa      2.57760       -0.853737        0.386539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19575825     iterations=     7 aa      1.81699        0.441168        -1.86054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05243459     iterations=    11 aa    -0.209609       -0.694411         1.86823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83050846     iterations=    21 aa    -0.923257         2.12969       -0.352314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46651550     iterations=     9 aa      1.66623         1.15883       -0.151522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22830899     iterations=     8 aa    -0.987449E-01   -0.205435         2.24320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40533922     iterations=    22 aa    -0.650231       -0.596251        0.276008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42056713     iterations=     9 aa    -0.632819        -1.09354         1.02406    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00934709     iterations=    28 aa     0.855987         1.22545        -2.20788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21238798     iterations=     7 aa     -1.20438         1.52427       -0.419909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19059589     iterations=     8 aa      1.63561        0.567606        0.733689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24714818     iterations=    14 aa     0.613631         1.65271        0.239273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19059589     iterations=     8 aa     -1.46956        0.272177E-02    0.252259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21238798     iterations=    18 aa     0.374541        -1.25897        -1.19900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74406269     iterations=    11 aa     -2.30850        0.235554       -0.942542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24714818     iterations=    10 aa    -0.719502        -1.18330       -0.440950E-01
guidesymopt> BEST orientation guidesym value     -21.00934709     for aa     0.8559867080         1.225449606        -2.207881119     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2024813     RMS=    0.4663428614E-02
guidesymcheck> mean and sd:         0.4209328836        0.3120373931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4258320078        0.3369756696 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6523936451        2.7741679305       -3.5271736724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14698 E=    -119.984495149144     steps=   75 RMS= 0.77570E-02 Markov E=    -120.202481273541     t=      902.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14699 E=    -119.954182266140     steps=   83 RMS= 0.61060E-02 Markov E=    -120.202481273541     t=      902.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14700 E=    -119.770492292168     steps=  150 RMS= 0.55247E-02 Markov E=    -120.202481273541     t=      902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14701 E=    -119.831154811685     steps=   81 RMS= 0.57177E-02 Markov E=    -120.202481273541     t=      902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14702 E=    -120.415157281705     steps=   81 RMS= 0.59401E-02 Markov E=    -120.202481273541     t=      903.0
guidesymopt> initial guidesym value for identity orientation=    -19.89900484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37430173    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16050769     iterations=    11 aa     -1.29127        0.559704        -1.56653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30543096     iterations=    16 aa     0.526195         1.20658         1.03458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86467828     iterations=    16 aa     -1.48240         1.54273        -1.11630    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55319576     iterations=    16 aa    -0.824614E-01    -1.03471        -1.55665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37430173     iterations=     8 aa      2.07021       -0.960852        0.172264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06184348     iterations=     8 aa     -1.93725        0.362506        -2.38254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12142578     iterations=     8 aa      2.90988        0.690955        0.460779E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22141129     iterations=    11 aa     0.638956       -0.656794E-01    0.612634    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23455226     iterations=    13 aa      2.10627        -1.47044        -1.16138    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71913742     iterations=    13 aa     0.693427        0.665213        0.573352E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13315377     iterations=     5 aa    -0.775666        -1.90894         1.68985    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71913742     iterations=    10 aa    -0.165280        -2.31007        0.836514    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71913742     iterations=    12 aa     0.252973        0.981927         1.07469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26272694     iterations=    11 aa      2.05894        -1.36395        -1.47168    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71913742     iterations=    12 aa      1.06774       -0.686460        -2.35035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26272694     iterations=    12 aa    -0.931954       -0.599975       -0.282224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15440603     iterations=     9 aa      1.53080         2.23997       -0.226138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54689617     iterations=    22 aa      1.99140         1.90414        -1.32145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07567866     iterations=     8 aa      1.06077         1.85548       -0.122841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06184348     iterations=     8 aa    -0.348012E-02    -1.39092        0.358290    
guidesymopt> BEST orientation guidesym value     -20.71913742     for aa     0.6934272703        0.6652130186        0.5733518669E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4151573     RMS=    0.5940132206E-02
guidesymcheck> mean and sd:         0.4788545791        0.4068815631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.5982184111        2.5982184111       -3.6752586654
guidesymcheck> mean and sd:         0.4968486959        0.4725284558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        3.3050207146        5.9032391257       -3.6752586654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14703 E=    -120.391303862563     steps=   67 RMS= 0.76242E-02 Markov E=    -120.415157281705     t=      903.0
guidesymopt> initial guidesym value for identity orientation=    -19.93974128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53396713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14212031     iterations=    14 aa     -2.31720        0.345983        0.264014E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42271251     iterations=    16 aa    -0.978988       -0.618185         2.17747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02675251     iterations=    12 aa      1.57597        0.586930         1.35078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13992427     iterations=    10 aa      1.47234        0.936219        0.985652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41785959     iterations=    16 aa    -0.215175       -0.971403         1.50168    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53679771     iterations=     7 aa      1.12781        0.468416         2.44176    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06966474     iterations=    12 aa     0.844407         2.24021         1.63432    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88612286     iterations=    13 aa    -0.610796E-01     1.07926         1.66389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41785959     iterations=    14 aa      1.27133         1.90387        0.468227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41785959     iterations=    12 aa    -0.861321       -0.272149       -0.439874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53679771     iterations=    17 aa    -0.939799         2.03683       -0.206970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41785959     iterations=    27 aa    -0.180866       -0.988596         1.56921    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88612286     iterations=    19 aa      1.75411        -2.14344         1.41873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97719445     iterations=    12 aa     -1.28714        -1.27449        -1.32390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02675251     iterations=     9 aa     -1.50342        0.628127        0.169611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53679771     iterations=     8 aa      1.72335         2.01459        -1.25416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42271251     iterations=     9 aa      1.67895        -1.46076       -0.955330E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17881625     iterations=     6 aa    -0.519822E-01    -1.42658        -1.70525    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88612286     iterations=    12 aa     0.890759        0.366731       -0.605201    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09446834     iterations=    13 aa    -0.869154        0.763664        0.312455    
guidesymopt> BEST orientation guidesym value     -21.09446834     for aa    -0.8691543742        0.7636635443        0.3124553561     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3913039     RMS=    0.7624189576E-02
guidesymcheck> mean and sd:         0.4085855018        0.5088370520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.6652467983        3.6652467983       -3.6314111730
guidesymcheck> mean and sd:         0.3997805112        0.3738475317 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5996625443        1.9360951400       -3.1359519321
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14704 E=    -120.397224108469     steps=   83 RMS= 0.71739E-02 Markov E=    -120.391303862563     t=      903.1
guidesymopt> initial guidesym value for identity orientation=    -19.91497060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50991566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14118506     iterations=    11 aa     -1.19301       -0.137485        -1.86741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18881420     iterations=    12 aa    -0.246512        -1.28546        0.254720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17216080     iterations=    13 aa     0.519222         2.09352         1.99968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45850831     iterations=    11 aa     -1.75673        -2.25519        -1.36247    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88071440     iterations=    10 aa    -0.721786        -2.15416        0.591197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17216080     iterations=    12 aa    -0.799857        -1.68299         1.86963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29338016     iterations=    10 aa     0.981986         1.83098        0.483494    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88071440     iterations=    23 aa    -0.632490         1.11532         2.49093    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88071440     iterations=    23 aa     0.366307        0.898266        0.881199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54644516     iterations=    16 aa     -2.46645       -0.669678E-01     1.03988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61720000     iterations=    14 aa     0.782766       -0.423119E-01    -1.53863    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10376965     iterations=    27 aa      2.23447        0.357373         1.29133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45372724     iterations=     9 aa      1.65401        -2.18801        -1.31926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19449843     iterations=    14 aa    -0.338700         2.03730        -1.04710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98641462     iterations=    10 aa    -0.929059        0.821267         1.87104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88071440     iterations=    13 aa     -2.33041        0.859816E-01   -0.797749    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86706154     iterations=     7 aa      1.32685        -1.65307         2.27060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13579154     iterations=     7 aa    -0.649415       -0.165105         2.33269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50991566     iterations=     9 aa     0.594326         2.41585        -1.00853    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10376965     iterations=    13 aa     0.570048         1.26699        -1.88550    
guidesymopt> BEST orientation guidesym value     -21.10376965     for aa      2.234470328        0.3573733277         1.291326204     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3972241     RMS=    0.7173873779E-02
guidesymcheck> mean and sd:         0.4125098529        0.3989478385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7657381635        1.7657381635       -3.0541448421
guidesymcheck> mean and sd:         0.4141128225        0.5237552542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        3.7003492863        5.0934331839       -3.5928641321
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14705 E=    -120.373306355421     steps=   74 RMS= 0.79403E-02 Markov E=    -120.397224108469     t=      903.2
guidesymopt> initial guidesym value for identity orientation=    -20.03987533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54406250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31076498     iterations=    16 aa     0.338083         1.51394       -0.183717    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69828320     iterations=    12 aa     0.747773       -0.537521        0.292305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10049789     iterations=     9 aa      1.44001         1.78634        -1.71985    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18461705     iterations=     7 aa      1.54918        -1.25413        0.290397    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18461705     iterations=    17 aa    -0.544287         1.03083       -0.318898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95659189     iterations=     8 aa     -1.20683        -1.84092        0.301435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69828320     iterations=    17 aa      1.04558        0.659661         2.43922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69828320     iterations=    20 aa     0.254459       -0.923199       -0.965649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31076498     iterations=     8 aa     0.719988         1.40404       -0.583821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69828320     iterations=    20 aa     0.988404       -0.802550E-01     1.29315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69828320     iterations=    22 aa     -2.23806        0.505713        0.600305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63719835     iterations=    15 aa    -0.489847       -0.975853        -2.04782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48272061     iterations=    12 aa      1.39590         1.78162        0.391800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97011735     iterations=     8 aa      2.06771        0.295435         2.05824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20326126     iterations=     8 aa     -2.30572        -2.01479       -0.700390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28375698     iterations=    22 aa     0.244198        -2.09322        -1.92350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95659189     iterations=     9 aa      1.57431        -2.20365         1.39645    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18461705     iterations=     9 aa     0.179019        -2.05235       -0.738561    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54406250     iterations=    15 aa      2.36309        0.862719        0.893698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69828320     iterations=    17 aa     0.971458       -0.131223         1.19567    
guidesymopt> BEST orientation guidesym value     -21.18461705     for aa    -0.5442870959         1.030831060       -0.3188981511     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3733064     RMS=    0.7940250210E-02
guidesymcheck> mean and sd:         0.3998500910        0.5091665616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.5588117520        3.5588117520       -3.6229401479
guidesymcheck> mean and sd:         0.3883769897        0.3715187105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8145236731        2.2274174851       -3.1536139166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14706 E=    -120.016631780838     steps=   96 RMS= 0.73398E-02 Markov E=    -120.373306355421     t=      903.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14707 E=    -119.643805058358     steps=  103 RMS= 0.75889E-02 Markov E=    -120.373306355421     t=      903.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14708 E=    -120.275489416086     steps=   89 RMS= 0.62918E-02 Markov E=    -120.373306355421     t=      903.4
guidesymopt> initial guidesym value for identity orientation=    -20.08625709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58220298    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15065049     iterations=    18 aa    -0.997199        0.641778        0.562709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11834078     iterations=     7 aa     0.773000       -0.148270       -0.422221E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73784077     iterations=    11 aa    -0.836611         1.08962         2.37397    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15065049     iterations=     9 aa      1.38315        -1.41106        0.124327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18043343     iterations=    11 aa     0.317326         1.01933       -0.178577    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15065049     iterations=    13 aa      1.93888       -0.659512        0.722105    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15065049     iterations=    12 aa     0.598370        -1.91551       -0.488457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63698258     iterations=    12 aa     -2.44567       -0.458837E-01     1.07136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26540543     iterations=     7 aa    -0.630509        -1.79876         2.02998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10193072     iterations=     9 aa    -0.615316E-02    -1.86121        0.329500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27670676     iterations=    11 aa    -0.815063        -3.07534       -0.243402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57964984     iterations=    11 aa    -0.790253       -0.436095       -0.987361E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57964984     iterations=     9 aa      1.49164         1.69565        0.314969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63698258     iterations=    12 aa     -2.27527        0.537010        0.840070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71662533     iterations=    13 aa     0.962419         1.04401         2.85727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18227768     iterations=    11 aa     0.357587       -0.696792        -2.23556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86285031     iterations=    20 aa     0.855343E-01    -2.35201        0.961556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31422378     iterations=    12 aa     0.982047       -0.534019         1.59087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27670676     iterations=    11 aa    -0.856263E-01    0.187381        -2.38413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27670676     iterations=     7 aa    -0.158864        0.327361E-01   -0.511476    
guidesymopt> BEST orientation guidesym value     -21.15065049     for aa     0.5983703766        -1.915508702       -0.4884570982     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2754894     RMS=    0.6291776034E-02
guidesymcheck> mean and sd:         0.3967592588        0.3815573195 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9294179743        1.9294179743       -3.1711336055
guidesymcheck> mean and sd:         0.4029733024        0.4619997743 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.9283299238        2.8892446368       -2.4608875125
       5        2.9511863407        3.8156936403       -3.7929578739
guidesymcheck> suggest replacing atom        5 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14709 E=     -119.0082546270 steps=   76 RMS= 0.68811E-02                               t=      903.5
guidesymcheck> suggest replacing atom       12 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14710 E=     -120.0026923099 steps=   59 RMS= 0.76347E-02                               t=      903.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14711 E=    -120.002435987994     steps=  108 RMS= 0.64807E-02 Markov E=    -120.275489416086     t=      903.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14712 E=    -119.357963219026     steps=   65 RMS= 0.77525E-02 Markov E=    -120.275489416086     t=      903.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14713 E=    -119.978445414743     steps=  192 RMS= 0.78347E-02 Markov E=    -120.275489416086     t=      903.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14714 E=    -119.745912309433     steps=   97 RMS= 0.73824E-02 Markov E=    -120.275489416086     t=      903.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14715 E=    -120.269105760373     steps=   94 RMS= 0.73906E-02 Markov E=    -120.275489416086     t=      903.8
guidesymopt> initial guidesym value for identity orientation=    -19.85156748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50987154    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55647970     iterations=    13 aa    -0.434182E-02    -2.33334        0.910532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25061892     iterations=     6 aa      2.18304       -0.453642       -0.508159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24929351     iterations=     8 aa    -0.868969        -1.80086        0.738118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33749197     iterations=    21 aa      2.17409       -0.464586        -1.05307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29586611     iterations=    12 aa      1.37568        0.419124        0.548308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25061892     iterations=     6 aa    -0.631899         1.09138        -2.33468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37599140     iterations=    16 aa      2.11583        -2.06553         1.07624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18546166     iterations=    26 aa    -0.715662       -0.300754       -0.561705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50987154     iterations=    14 aa     0.651468       -0.512827        0.206602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10801370     iterations=     7 aa     -1.72573        -1.17523       -0.664710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06725379     iterations=     9 aa      1.06559        0.653710        -1.37981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06725379     iterations=    14 aa    -0.200583        -1.99832        0.175672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33781707     iterations=    14 aa    -0.717685        0.409945        0.160613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23944030     iterations=    11 aa     0.405774       -0.720660        -2.25167    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14763983     iterations=    11 aa      1.92657         2.25396         1.70260    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15507586     iterations=    11 aa    -0.623378E-01     2.05558       -0.629398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55647970     iterations=    16 aa     -2.24875         1.12525        -1.23397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28844266     iterations=    11 aa     -2.52156       -0.977638E-02    0.420366    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29586611     iterations=    12 aa     -1.72517       -0.983606E-01    0.138131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33749197     iterations=    14 aa      1.88396        0.818473       -0.323078    
guidesymopt> BEST orientation guidesym value     -21.14763983     for aa      1.926571199         2.253961338         1.702604681     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2691058     RMS=    0.7390630408E-02
guidesymcheck> mean and sd:         0.3931611217        0.3590868750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4731599823        1.4731599823       -3.1535736291
guidesymcheck> mean and sd:         0.3818481513        0.3557094242 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.4727238238        2.4257165441       -3.7417948051
      12        1.6677281552        3.0616441898       -2.5951878123
guidesymcheck> suggest replacing atom       12 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14716 E=     -120.6158064513 steps=   33 RMS= 0.77303E-02                               t=      903.9
guidesymcheck> suggest replacing atom        5 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14717 E=     -118.3666004656 steps=   61 RMS= 0.57839E-02                               t=      903.9
guidesymcheck> new minimum improves the energy from     -120.2691058     to     -120.6158065    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14718 E=    -120.078412541498     steps=   79 RMS= 0.76472E-02 Markov E=    -120.615806451289     t=      903.9
guidesymopt> initial guidesym value for identity orientation=    -19.58355703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23284106    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96055444     iterations=    19 aa     0.629592         1.14927        -1.96939    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96055444     iterations=    23 aa     -1.32548       -0.845307         2.62930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33452972     iterations=    10 aa     0.810637E-01     1.03840         1.41243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86714231     iterations=    13 aa     0.900631        0.760273        -1.08476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71145742     iterations=     6 aa     0.596488         1.91222        -1.33340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31083195     iterations=    13 aa    -0.786530         2.08356       -0.455149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01990241     iterations=    20 aa      1.40935       -0.216776       -0.148203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75856438     iterations=     9 aa    -0.448883       -0.175919        -1.92219    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96055444     iterations=    14 aa    -0.299092        -2.17671       -0.894331    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08861767     iterations=    10 aa    -0.768474       -0.508571        0.154901E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88394323     iterations=    13 aa     0.806076         1.52929       -0.726370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33452972     iterations=    11 aa    -0.607014        -2.18641        0.634609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84153685     iterations=     8 aa     -1.28858        0.513954        -1.07872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.57252424     iterations=    10 aa     0.455951        0.898621E-01    -2.52517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08861767     iterations=     7 aa     0.223905         2.39618        0.936777    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31083195     iterations=    25 aa     0.974386         1.20163         2.97864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86714231     iterations=    21 aa     0.512648        0.996979       -0.384378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86714231     iterations=    12 aa     -1.65205        0.374221         2.72049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33452972     iterations=    16 aa     0.757224        0.571909       -0.141516    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96055444     iterations=    14 aa     0.864150        -1.88368       -0.225405    
guidesymopt> BEST orientation guidesym value     -20.96055444     for aa     -1.325477309       -0.8453072483         2.629298997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6158065     RMS=    0.7647212834E-02
guidesymcheck> mean and sd:         0.3901996766        0.3812605854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.0996874012        2.0996874012       -3.1579069558
guidesymcheck> mean and sd:         0.3949131489        0.3708262874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9196210256        4.0193084268       -3.1579069558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14719 E=    -118.662215845840     steps=   93 RMS= 0.74601E-02 Markov E=    -120.615806451289     t=      904.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14720 E=    -120.639962405483     steps=   90 RMS= 0.79459E-02 Markov E=    -120.615806451289     t=      904.1
guidesymopt> initial guidesym value for identity orientation=    -19.57092216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31516770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00251410     iterations=    11 aa      1.27729        0.797891         1.01344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75984106     iterations=     8 aa     0.206643        -1.02236       -0.195758E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08424349     iterations=    19 aa     0.486078        -1.15992         2.49651    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94950984     iterations=    11 aa     0.754548        -1.91075       -0.373941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31516770     iterations=    25 aa      1.05057       -0.621812        -2.27242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31516770     iterations=    17 aa     -2.10837       -0.730105       -0.429232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77493060     iterations=    11 aa      1.26394       -0.893380       -0.277452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03431993     iterations=    14 aa    -0.208574         2.25843         1.11514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93221483     iterations=     7 aa      1.24536         2.78327        0.218910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34956058     iterations=    11 aa     0.251781       -0.972537       -0.955216    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94950984     iterations=    12 aa     -1.31645       -0.307224         1.97226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12924176     iterations=    18 aa    -0.699477        -2.04960        0.392254    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94950984     iterations=    13 aa     0.807254         1.18368        -2.21475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12924176     iterations=    15 aa     -1.40155        -1.61754       -0.561341E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00251410     iterations=    15 aa     -1.60123       -0.766672        0.747077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00251410     iterations=    13 aa      1.33539       -0.560395       -0.551348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90325384     iterations=     8 aa      1.98034        0.594198        -1.83035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69464621     iterations=     9 aa    -0.766676        -2.32903         1.10949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00251410     iterations=    13 aa     0.522181        -1.68415        -1.90784    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94950984     iterations=    18 aa      1.11547        -1.70304       -0.119377    
guidesymopt> BEST orientation guidesym value     -20.94950984     for aa     0.8072538606         1.183679442        -2.214746979     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6399624     RMS=    0.7945895703E-02
guidesymcheck> mean and sd:         0.3890152635        0.3893319925 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5905592736        1.5905592736       -3.6685457970
       1        2.3221865526        2.3221865526       -3.1224448290
guidesymcheck> suggest replacing atom        1 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14721 E=     -119.4733214924 steps=   64 RMS= 0.67822E-02                               t=      904.2
guidesymcheck> suggest replacing atom        5 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14722 E=     -120.3330294735 steps=   71 RMS= 0.69261E-02                               t=      904.2
guidesymcheck> mean and sd:         0.3939318321        0.3751781323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.1719124553        4.4940990079       -3.4827163016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14723 E=    -120.455592620299     steps=   90 RMS= 0.63497E-02 Markov E=    -120.639962405483     t=      904.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14724 E=    -120.096370824379     steps=  142 RMS= 0.66784E-02 Markov E=    -120.639962405483     t=      904.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14725 E=    -120.641560461663     steps=   80 RMS= 0.61841E-02 Markov E=    -120.639962405483     t=      904.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14726 E=    -119.678872739423     steps=   66 RMS= 0.76896E-02 Markov E=    -120.641560461663     t=      904.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14727 E=    -120.030573310288     steps=   61 RMS= 0.63102E-02 Markov E=    -120.641560461663     t=      904.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14728 E=    -118.266823487750     steps=   83 RMS= 0.78410E-02 Markov E=    -120.641560461663     t=      904.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14729 E=    -119.691877285386     steps=  100 RMS= 0.71827E-02 Markov E=    -120.641560461663     t=      904.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14730 E=    -120.641383229158     steps=   63 RMS= 0.58584E-02 Markov E=    -120.641560461663     t=      904.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14731 E=    -120.641842346288     steps=   62 RMS= 0.52905E-02 Markov E=    -120.641383229158     t=      904.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14732 E=    -120.640941212505     steps=   71 RMS= 0.72064E-02 Markov E=    -120.641842346288     t=      904.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14733 E=    -119.925582710727     steps=  110 RMS= 0.64164E-02 Markov E=    -120.640941212505     t=      904.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14734 E=    -119.691089615736     steps=   84 RMS= 0.76817E-02 Markov E=    -120.640941212505     t=      904.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14735 E=    -118.853050602626     steps=  103 RMS= 0.57604E-02 Markov E=    -120.640941212505     t=      904.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14736 E=    -120.640896277774     steps=   58 RMS= 0.62086E-02 Markov E=    -120.640941212505     t=      904.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14737 E=    -120.641654957437     steps=  103 RMS= 0.67190E-02 Markov E=    -120.640896277774     t=      904.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14738 E=    -120.641747211798     steps=   63 RMS= 0.44989E-02 Markov E=    -120.641654957437     t=      905.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14739 E=    -120.236514875153     steps=   78 RMS= 0.71511E-02 Markov E=    -120.641747211798     t=      905.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14740 E=    -120.567434003601     steps=   67 RMS= 0.58981E-02 Markov E=    -120.641747211798     t=      905.0
guidesymopt> initial guidesym value for identity orientation=    -19.61681701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91086374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26750393     iterations=    27 aa     -2.22754       -0.415997       -0.614351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26503476     iterations=    13 aa     0.593690       -0.701494       -0.150037    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91086374     iterations=    12 aa     0.742480        -1.89377       -0.399083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26503476     iterations=    25 aa     0.911267       -0.280417        0.906411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92854540     iterations=     7 aa    -0.151104        0.625774E-01   -0.989716    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86706947     iterations=     9 aa      2.11242        0.318307        -1.55481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83437678     iterations=     9 aa     0.735874        0.894871       -0.506696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11572812     iterations=    11 aa    -0.249658        0.862488         2.64958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26750393     iterations=    12 aa     -2.35313        0.508192        -1.00633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26503476     iterations=    15 aa      1.06455        0.459660         2.18264    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91086374     iterations=    16 aa     0.824290         1.21361        -2.21945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75179186     iterations=    12 aa      2.15668        0.182525         2.09810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26750393     iterations=    20 aa     -1.17027        -1.87681        0.302546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84367801     iterations=    13 aa     0.689701       -0.967959         1.90689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11572812     iterations=    16 aa     0.475080        0.447206        0.563512    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26503476     iterations=     8 aa     -1.76430         1.35955        0.143926    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02489094     iterations=    11 aa    -0.996051        -1.78097         1.57700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26503476     iterations=    16 aa      1.00935        0.890837         2.71896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26503476     iterations=    19 aa     -1.02031         1.99998       -0.339982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70491244     iterations=     7 aa      2.11020        -1.74527       -0.306711    
guidesymopt> BEST orientation guidesym value     -20.91086374     for aa     0.7424798361        -1.893774650       -0.3990828360     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5674340     RMS=    0.5898067942E-02
guidesymcheck> mean and sd:         0.3986587068        0.3574705115 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.4767582135        1.4767582135       -2.5729292934
      21        1.5876834698        1.5876834698       -3.1721267522
guidesymcheck> suggest replacing atom       21 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14741 E=     -120.1726257193 steps=   86 RMS= 0.76781E-02                               t=      905.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14742 E=     -120.0872284324 steps=   62 RMS= 0.63295E-02                               t=      905.2
guidesymcheck> mean and sd:         0.4009598422        0.3666383226 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.5960294348        2.3256734270       -3.2791665672
      37        1.7978618436        3.2746200571       -3.0520520771
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14743 E=     -119.6035494505 steps=   66 RMS= 0.62162E-02                               t=      905.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14744 E=     -118.8002558022 steps=   64 RMS= 0.68646E-02                               t=      905.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14745 E=    -119.344466025956     steps=  168 RMS= 0.79088E-02 Markov E=    -120.567434003601     t=      905.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14746 E=    -119.127215107323     steps=  163 RMS= 0.73466E-02 Markov E=    -120.567434003601     t=      905.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14747 E=    -119.639520648744     steps=   66 RMS= 0.74221E-02 Markov E=    -120.567434003601     t=      905.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14748 E=    -120.566832740539     steps=   60 RMS= 0.67713E-02 Markov E=    -120.567434003601     t=      905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14749 E=    -118.999845934686     steps=   66 RMS= 0.73438E-02 Markov E=    -120.566832740539     t=      905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14750 E=    -119.606840801556     steps=  142 RMS= 0.61219E-02 Markov E=    -120.566832740539     t=      905.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14751 E=    -119.104288849820     steps=  206 RMS= 0.79568E-02 Markov E=    -120.566832740539     t=      905.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14752 E=    -119.210936431916     steps=  121 RMS= 0.77835E-02 Markov E=    -120.566832740539     t=      905.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14753 E=    -119.581439392704     steps=   73 RMS= 0.72805E-02 Markov E=    -120.566832740539     t=      905.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14754 E=    -119.502626367702     steps=   88 RMS= 0.63572E-02 Markov E=    -120.566832740539     t=      905.9
guidesymopt> initial guidesym value for identity orientation=    -19.80194462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26893829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91467931     iterations=     7 aa      2.49752       -0.756329        -1.42707    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67592067     iterations=     9 aa     0.551560       -0.867149        -1.38899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23874910     iterations=    11 aa     0.662980       -0.340750        -1.81234    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28690482     iterations=    11 aa     -2.53811       -0.472713        0.724220    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00763918     iterations=    12 aa     -1.61604        0.153292        0.167592    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28690482     iterations=    10 aa     0.638264       -0.323991        0.387704    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93353889     iterations=     8 aa     0.600414         1.24382       -0.283135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00763918     iterations=    16 aa     -1.57913       -0.614747        0.876083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14071702     iterations=    19 aa      2.08275        -1.04861        -1.32819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80533359     iterations=     7 aa     0.139816       -0.451153         1.20522    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.28690482     iterations=     9 aa     0.794731        0.281857         1.92676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07639356     iterations=    10 aa     0.839801        -2.17399         1.64700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87505054     iterations=    19 aa     -1.74406        0.330024       -0.271442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09272573     iterations=    15 aa     0.589337         2.30233        0.749506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07639356     iterations=    15 aa     -1.29905        -1.37461        0.272471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84202386     iterations=    14 aa      1.99684         2.15916        0.293199    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.29150233     iterations=    12 aa    -0.946242        -2.21672       -0.981227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92353044     iterations=    19 aa    -0.913864         1.39392        -2.42097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09272573     iterations=     8 aa     0.573617         2.30873        0.756172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00763918     iterations=    17 aa     -1.63194       -0.194357        0.494551    
guidesymopt> BEST orientation guidesym value     -20.29150233     for aa    -0.9462424445        -2.216723337       -0.9812273727     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5026264     RMS=    0.6357236180E-02
guidesymcheck> mean and sd:         0.4669427563        0.3227270579 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.4501582906        1.4501582906       -3.2611618098
       5        1.5848348383        1.5848348383       -3.9571659605
guidesymcheck> suggest replacing atom        5 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14755 E=     -119.4768574236 steps=   56 RMS= 0.79072E-02                               t=      905.9
guidesymcheck> suggest replacing atom        1 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14756 E=     -118.9970757764 steps=  103 RMS= 0.65934E-02                               t=      906.0
guidesymcheck> mean and sd:         0.5030597456        0.3879583040 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0604621565        3.1114724489       -3.3122225556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14757 E=    -117.639957162822     steps=   83 RMS= 0.79582E-02 Markov E=    -119.502626367702     t=      906.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14758 E=    -118.347531641515     steps=  112 RMS= 0.70002E-02 Markov E=    -119.502626367702     t=      906.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14759 E=    -119.270754842513     steps=   91 RMS= 0.77291E-02 Markov E=    -119.502626367702     t=      906.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14760 E=    -119.389923988605     steps=  121 RMS= 0.70449E-02 Markov E=    -119.502626367702     t=      906.2
guidesymopt> initial guidesym value for identity orientation=    -20.15647871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83507665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60784026     iterations=    11 aa      2.17290         1.42916         1.20506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81580740     iterations=    22 aa     -2.30010       -0.651449E-01   -0.746524    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84467277     iterations=    10 aa    -0.817834         2.12466       -0.475576    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14971392     iterations=     5 aa    -0.225908E-01   -0.392118        0.140874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14601143     iterations=    13 aa    -0.385486       -0.194115       -0.594468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83507665     iterations=     8 aa     -1.32331        -1.60276        0.336847E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08226298     iterations=     8 aa      2.82103        0.485708        0.202547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34042055     iterations=    11 aa     -1.32500        -1.67915        -1.46596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83507665     iterations=    11 aa     0.704964        0.796030       -0.127680E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84467277     iterations=    15 aa     0.153947         2.40208       -0.901116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81580740     iterations=    10 aa      1.05384       -0.147091        -1.56124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46312173     iterations=     7 aa     -1.38627         1.20777        0.940059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13661912     iterations=    10 aa    -0.213097       -0.312619       -0.348220    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84467277     iterations=    23 aa     0.637634       -0.647569       -0.590328E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84467277     iterations=     6 aa     -2.31051        0.272185        0.682339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73971792     iterations=     8 aa     0.641018        0.493070       -0.256848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73971792     iterations=    12 aa    -0.594638        0.921843         2.51062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48748976     iterations=    11 aa    -0.721270         2.44824        0.881772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34042055     iterations=    22 aa      1.15648        -1.44081        0.329843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83507665     iterations=    13 aa      1.22815       -0.164056        -1.75647    
guidesymopt> BEST orientation guidesym value     -20.84467277     for aa     0.1539469648         2.402080978       -0.9011161068     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3899240     RMS=    0.7044857445E-02
guidesymcheck> mean and sd:         0.4902436875        0.4351494040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.8972818343        2.8972818343       -3.5129026161
guidesymcheck> mean and sd:         0.4426258788        0.3253280177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8196003981        2.0376004852       -3.4259042034
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14761 E=    -118.894078802885     steps=  109 RMS= 0.62262E-02 Markov E=    -119.389923988605     t=      906.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14762 E=    -119.432160594556     steps=  129 RMS= 0.60915E-02 Markov E=    -119.389923988605     t=      906.4
guidesymopt> initial guidesym value for identity orientation=    -20.41713764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44624300    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52673471     iterations=    12 aa    -0.229135        0.992565E-01    -2.89804    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14942662     iterations=    12 aa     0.825250       -0.467322        0.517037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80823985     iterations=    21 aa    -0.191412        0.941480       -0.860615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54147174     iterations=    17 aa      2.03450         1.18832       -0.193212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72462062     iterations=    15 aa      1.83377       -0.966454        -1.35616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50105030     iterations=    13 aa      1.38299        -2.16332        -1.41350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71104209     iterations=    11 aa    -0.265699        -2.18172         1.07646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11065780     iterations=    13 aa     0.378985        0.753000        0.686901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11065780     iterations=    19 aa     0.921118       -0.949880E-01    -1.57863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52673471     iterations=     8 aa    -0.222588        0.571987E-01    -2.58527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70858654     iterations=    11 aa    -0.490535       -0.854818        0.274233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72462062     iterations=     6 aa     0.296840        -1.62522         2.01206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63537487     iterations=     7 aa    -0.498882         1.57391        0.174422    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14942662     iterations=    14 aa     0.148092       -0.985906        -1.15603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11065780     iterations=    21 aa      1.35110        -2.36870         1.16467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44823718     iterations=     9 aa      1.25698       -0.184474         2.09827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52656712     iterations=    16 aa     0.986570        -1.35170        -1.29626    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14942662     iterations=    10 aa     0.607175       -0.714422       -0.132647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11065780     iterations=    24 aa    -0.494564        0.976519         2.40915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44624300     iterations=     7 aa     0.502176E-01    0.106429E-01   -0.846448    
guidesymopt> BEST orientation guidesym value     -21.14942662     for aa     0.8252498328       -0.4673223295        0.5170371851     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4321606     RMS=    0.6091528088E-02
guidesymcheck> mean and sd:         0.3955177294        0.3070727610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3206495750        1.3206495750       -3.5021993010
guidesymcheck> mean and sd:         0.4221931669        0.3506162446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5527064073        2.8733559823       -3.5021993010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14763 E=    -119.031320445329     steps=  151 RMS= 0.74099E-02 Markov E=    -119.432160594556     t=      906.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14764 E=    -118.445247323558     steps=   92 RMS= 0.76311E-02 Markov E=    -119.432160594556     t=      906.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14765 E=    -118.921761681161     steps=  109 RMS= 0.59196E-02 Markov E=    -119.432160594556     t=      906.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14766 E=    -119.018587915832     steps=   76 RMS= 0.76360E-02 Markov E=    -119.432160594556     t=      906.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14767 E=    -119.676062252762     steps=  109 RMS= 0.69230E-02 Markov E=    -119.432160594556     t=      906.7
guidesymopt> initial guidesym value for identity orientation=    -20.44003807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22545956    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22545956     iterations=     8 aa     -1.25963         1.77009       -0.993662E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27641577     iterations=     8 aa     -2.62826        0.475219        -1.82108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06931371     iterations=    14 aa     -1.06667        -2.05820        0.414397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72217023     iterations=    18 aa    -0.878930       -0.478619       -0.680987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72217023     iterations=     8 aa     -1.16653        0.675546        -2.48974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55296281     iterations=    12 aa     -1.63586       -0.981859        -1.78675    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22545956     iterations=    10 aa     -2.22530        -1.51924         1.41323    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54622319     iterations=     9 aa    -0.277933        -1.33549        -1.00659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65945745     iterations=     9 aa      1.45966        0.659900        0.877171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84757020     iterations=     7 aa      1.03386        0.873953        -2.66709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84757020     iterations=    15 aa      1.25135        0.773966        -2.90328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72217023     iterations=    16 aa     -2.88817         1.09248         1.55217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06931371     iterations=    13 aa    -0.534837        -2.31616        0.660669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65945745     iterations=    12 aa     -1.23489        -1.33870         1.43635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96415047     iterations=    15 aa      1.21233        -1.95385       -0.360514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84757020     iterations=    10 aa      1.64000        -1.48964        0.240200    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22545956     iterations=    12 aa    -0.714519        -1.05991        -2.33405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46013620     iterations=    12 aa      1.30105         1.13020        -1.36145    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22545956     iterations=    17 aa      1.64538         2.05511        -1.36355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35637295     iterations=    13 aa     -1.27605       -0.751043         1.97634    
guidesymopt> BEST orientation guidesym value     -21.22545956     for aa      1.645382173         2.055111913        -1.363554829     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6760623     RMS=    0.6923028566E-02
guidesymcheck> mean and sd:         0.3582673040        0.2601474879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3377813357        1.3377813357       -3.4323027181
guidesymcheck> mean and sd:         0.4101114087        0.3405449554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6475341988        2.4929580786       -3.3031931835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14768 E=    -119.035038658580     steps=  101 RMS= 0.72783E-02 Markov E=    -119.676062252762     t=      906.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14769 E=    -119.429433325579     steps=   69 RMS= 0.68896E-02 Markov E=    -119.676062252762     t=      906.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14770 E=    -119.198897980075     steps=   93 RMS= 0.72949E-02 Markov E=    -119.676062252762     t=      906.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14771 E=    -118.848050795857     steps=  108 RMS= 0.68456E-02 Markov E=    -119.676062252762     t=      907.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14772 E=    -119.247607801674     steps=  112 RMS= 0.67640E-02 Markov E=    -119.676062252762     t=      907.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14773 E=    -119.734667450701     steps=   65 RMS= 0.77657E-02 Markov E=    -119.676062252762     t=      907.1
guidesymopt> initial guidesym value for identity orientation=    -20.57677636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65445114    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01906133     iterations=     7 aa    -0.421404        0.852664       -0.303337    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08523599     iterations=    11 aa     0.961690       -0.705045        -2.30363    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37555926     iterations=    11 aa     0.485917       -0.852030       -0.379655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08523599     iterations=    12 aa     0.972736       -0.652840        -2.23149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57514991     iterations=    14 aa      2.73403        -1.48510       -0.478497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70112718     iterations=    12 aa     -1.59984        0.197233        0.325570E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08523599     iterations=    13 aa    -0.902228        -2.10341        0.574686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79169620     iterations=     7 aa    -0.799977       -0.524952       -0.538436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70112718     iterations=     7 aa      1.17369         1.29784         1.51345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57016281     iterations=    16 aa     0.869331       -0.954089       -0.691591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08523599     iterations=    12 aa      3.40908       -0.774767         1.30234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56704423     iterations=    17 aa     -2.98992        0.372880       -0.198123    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37555926     iterations=    10 aa    -0.295748        -1.09968        -1.79417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79169620     iterations=    12 aa     0.696587         2.11855        0.423391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32357806     iterations=    13 aa      2.03978        -1.07989       -0.407835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65445114     iterations=    13 aa     0.829473E-02   -0.601154E-01    0.417594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79169620     iterations=    27 aa      1.14050         1.88452        0.172972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24138642     iterations=     9 aa     0.584361         2.82786       -0.568269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33151885     iterations=     9 aa     -1.90180         1.94978       -0.707372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25571945     iterations=     8 aa     0.560689        -2.25585        0.528587    
guidesymopt> BEST orientation guidesym value     -21.37555926     for aa     0.4859165341       -0.8520300572       -0.3796546178     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7346675     RMS=    0.7765701883E-02
guidesymcheck> mean and sd:         0.3942472386        0.3367114439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7499315401        1.7499315401       -3.3101393252
guidesymcheck> mean and sd:         0.3671021163        0.2913838449 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5394697599        2.4805493910       -3.3531866455
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14774 E=    -119.144638997147     steps=  121 RMS= 0.45091E-02 Markov E=    -119.734667450701     t=      907.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14775 E=    -119.090439220748     steps=  104 RMS= 0.47448E-02 Markov E=    -119.734667450701     t=      907.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14776 E=    -119.719018676063     steps=   86 RMS= 0.64181E-02 Markov E=    -119.734667450701     t=      907.3
guidesymopt> initial guidesym value for identity orientation=    -20.69835260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71281734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77249364     iterations=    15 aa      1.85760         1.23843       -0.271899    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18364639     iterations=    13 aa      2.43783        0.451218         1.11018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53652241     iterations=    14 aa     -1.36519         1.04561         1.13474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58912587     iterations=    10 aa      1.12698       -0.909516         2.25935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80785597     iterations=    12 aa    -0.656813       -0.625593       -0.987022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47399806     iterations=     9 aa     -2.73236       -0.207867         1.29589    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18364639     iterations=    12 aa    -0.737938        0.590498        0.420091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10325321     iterations=    13 aa     0.846053         2.27373        -1.12430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10325321     iterations=    14 aa     0.209336       -0.994822       -0.901170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10325321     iterations=    10 aa     -2.07120        0.800468        0.570005    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80785597     iterations=     8 aa     -1.32269         2.04799        0.852104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57224473     iterations=     6 aa    -0.984450        -1.30072       -0.596686    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18364639     iterations=    13 aa     -1.53531        -2.10462        -1.27085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71281734     iterations=    15 aa     0.304864E-01   -0.383857E-01    -1.59494    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18364639     iterations=    16 aa      2.33531         1.32984         1.34536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77249364     iterations=    14 aa      2.36540        -1.05302        -1.22328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77249364     iterations=    31 aa     -2.08757         1.88628         1.39872    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23858007     iterations=    15 aa     0.801945        0.419352       -0.336409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71281734     iterations=    13 aa     0.140125E-01    0.628200E-01     2.90597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80785597     iterations=     8 aa      1.29231       -0.343596         2.88598    
guidesymopt> BEST orientation guidesym value     -21.23858007     for aa     0.8019445197        0.4193515565       -0.3364086412     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7190187     RMS=    0.6418109448E-02
guidesymcheck> mean and sd:         0.4324695217        0.3119500213 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4578229269        0.4111652169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.2431195006        2.8545114327       -3.3795047614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14777 E=    -118.761145884862     steps=  116 RMS= 0.62604E-02 Markov E=    -119.719018676063     t=      907.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14778 E=    -119.504617809395     steps=  145 RMS= 0.72235E-02 Markov E=    -119.719018676063     t=      907.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14779 E=    -118.824196367972     steps=  101 RMS= 0.70620E-02 Markov E=    -119.719018676063     t=      907.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14780 E=    -119.658458290472     steps=   87 RMS= 0.73228E-02 Markov E=    -119.719018676063     t=      907.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14781 E=    -119.585874977922     steps=  107 RMS= 0.79396E-02 Markov E=    -119.719018676063     t=      907.7
guidesymopt> initial guidesym value for identity orientation=    -20.63927433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73682908    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39953267     iterations=     8 aa     0.277071       -0.453240       -0.709553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71893690     iterations=     7 aa    -0.676313         2.25168        0.541368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58623837     iterations=     7 aa     0.712263        -1.59258         1.06188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46866864     iterations=    15 aa     -2.33747       -0.353011        -1.58228    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73682908     iterations=    10 aa    -0.162091        0.235804E-01     3.04766    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29206386     iterations=    14 aa     -1.51707        -1.64963        0.180952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01347948     iterations=    14 aa      1.64698         2.01841        -1.36112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65389476     iterations=    25 aa     0.453970         2.21967        0.581264    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29206386     iterations=    21 aa     0.987772       -0.877877E-01    -1.38668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58623837     iterations=     8 aa     0.934624        -1.52878         1.24593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76220660     iterations=    13 aa      1.15635         1.34822         1.62782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73682908     iterations=     9 aa    -0.601123E-01    0.982533E-01     1.29606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78367492     iterations=    19 aa     0.535518        -1.21591         2.63128    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29206386     iterations=    11 aa      1.00085       -0.204418        -1.59219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76220660     iterations=    16 aa     -1.41561        -1.09697         1.27904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73682908     iterations=    18 aa     -1.80809         2.66690       -0.110840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78367492     iterations=    14 aa    -0.338389       -0.948222         1.29921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73682908     iterations=    10 aa     0.392369E-01    0.101257       -0.539577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76220660     iterations=    11 aa      1.20913         1.26193         1.54923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73682908     iterations=     9 aa     0.984273E-01    0.708378E-01    -1.69289    
guidesymopt> BEST orientation guidesym value     -21.29206386     for aa     -1.517067591        -1.649631538        0.1809521462     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5858750     RMS=    0.7939603126E-02
guidesymcheck> mean and sd:         0.4283360808        0.3359816470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5142553758        1.5142553758       -3.3173367222
guidesymcheck> mean and sd:         0.4422300568        0.3581588397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8609635855        2.2403760166       -3.4009147695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14782 E=    -119.679203554069     steps=   55 RMS= 0.79385E-02 Markov E=    -119.585874977922     t=      907.7
guidesymopt> initial guidesym value for identity orientation=    -20.58474236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60119215    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98377517     iterations=     8 aa      1.17838         2.20994        -1.30226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56007604     iterations=    15 aa      2.60440         1.41860       -0.242210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59597042     iterations=    14 aa      1.01600         2.97002        0.148985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81011298     iterations=     7 aa      2.24854        0.602043       -0.462710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43501812     iterations=    23 aa      1.97206        0.812939         2.22670    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25381784     iterations=    12 aa     -1.53470        -1.62744        0.124644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77780186     iterations=    23 aa     -1.53453        0.548224       -0.284332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56007604     iterations=    11 aa    -0.340836        0.810103E-01    -2.99351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08622348     iterations=    11 aa     0.602716E-01    -2.30750       -0.753262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28869202     iterations=    11 aa     0.110583        -2.25467        0.311495    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77780186     iterations=     7 aa     -1.09153        -1.59053         1.65566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59597042     iterations=    10 aa    -0.967435E-01   -0.349069E-03    0.685568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81011298     iterations=    15 aa      2.25650        0.579756       -0.472812    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59597042     iterations=    35 aa    -0.750522E-01    0.610532E-01   -0.686411    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25381784     iterations=    17 aa     -2.32042       -0.148929       -0.673737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56007604     iterations=    15 aa      3.06191       -0.213762       -0.349197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08622348     iterations=    18 aa     0.686279        -2.12791       -0.452832    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25381784     iterations=    11 aa     0.784513        0.464110       -0.308830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98377517     iterations=    12 aa     0.441064         2.29928        -1.03737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47632157     iterations=     8 aa      2.10156       -0.989232         1.54906    
guidesymopt> BEST orientation guidesym value     -21.25381784     for aa     -1.534702491        -1.627440249        0.1246439194     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6792036     RMS=    0.7938508530E-02
guidesymcheck> mean and sd:         0.4580845284        0.4102979644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.2273184431        2.2273184431       -3.5824636862
guidesymcheck> mean and sd:         0.4383754114        0.3596664969 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9938140083        2.3994776349       -3.3719748541
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14783 E=    -119.692018424095     steps=   76 RMS= 0.61208E-02 Markov E=    -119.679203554069     t=      907.8
guidesymopt> initial guidesym value for identity orientation=    -20.54852417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71850796    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71850796     iterations=    10 aa    -0.460140        -1.23172         1.23423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49039314     iterations=     7 aa     -2.33483       -0.240060        -1.57232    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31267895     iterations=    13 aa     -1.83029        -1.32012       -0.952153E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06192508     iterations=    19 aa     -2.15971        0.515402        0.632800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05171579     iterations=    16 aa    -0.674776E-01    -2.33636       -0.806428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05171579     iterations=     9 aa      2.05418       -0.914737        0.469698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06192508     iterations=    18 aa     -1.04540         1.89855       -0.322270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90074060     iterations=    19 aa     0.292087       -0.856265         1.08736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49064459     iterations=     9 aa     0.517259         1.88658        -1.41773    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31267895     iterations=    15 aa     -2.36299        0.852674        -1.04069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69820002     iterations=    10 aa    -0.958947        0.326990        -1.92588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61217796     iterations=     8 aa     0.541215        -1.49694        0.292912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48464521     iterations=     7 aa     -1.73744        0.943195         2.00643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59857536     iterations=     8 aa     -2.91457       -0.659205       -0.674150E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59857536     iterations=     9 aa      2.65857        -1.79059        0.228034    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63584115     iterations=     9 aa    -0.121623       -0.107629         1.43213    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31267895     iterations=     8 aa      1.56179        -2.26961         1.30016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73024448     iterations=    12 aa     -1.06272       -0.250246        -1.28353    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31267895     iterations=    19 aa    -0.208403        -2.37917        0.789136    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31267895     iterations=    17 aa     0.806309        0.391440       -0.488666    
guidesymopt> BEST orientation guidesym value     -21.31267895     for aa     -2.362994887        0.8526741907        -1.040687148     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6920184     RMS=    0.6120762740E-02
guidesymcheck> mean and sd:         0.4336523673        0.3695422830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.0687164163        2.0687164163       -3.5626163914
guidesymcheck> mean and sd:         0.4333490629        0.3665223333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.1501905539        2.5221021589       -3.4135350969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14784 E=    -119.698187202021     steps=  106 RMS= 0.79146E-02 Markov E=    -119.692018424095     t=      907.9
guidesymopt> initial guidesym value for identity orientation=    -20.54218792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72328534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56924970     iterations=     6 aa     -2.07386        -1.68890        0.174010    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79444833     iterations=    19 aa    -0.653838        -2.03645         1.99073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64430807     iterations=    11 aa      1.68263        0.917958        -1.83870    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32252900     iterations=     9 aa    -0.265846         1.03269         2.04334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64722999     iterations=    14 aa     -2.49619         1.82978        0.241697    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32252900     iterations=    10 aa     0.501830        -2.47098         1.02282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99478449     iterations=    17 aa     -2.35428       -0.179759         1.01988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87788417     iterations=    23 aa     0.112660       -0.892128        0.778639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94571913     iterations=    10 aa    -0.700846        0.612044        0.261251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79444833     iterations=    15 aa     -1.05764        -1.63709         1.67540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79444833     iterations=    15 aa     0.987453         1.53195         1.76319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63015632     iterations=     7 aa     0.382394        -1.53622        -1.64576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35475129     iterations=    12 aa      1.32317         1.77724         2.01251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63031563     iterations=    18 aa     -1.24056        0.142344        -1.45616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99478449     iterations=    12 aa      1.07326       -0.109331         1.38000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63031563     iterations=    15 aa    -0.832730       -0.755295        0.464680E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79444833     iterations=    15 aa     -1.63619       -0.116553        0.339503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87788417     iterations=     7 aa     0.973245       -0.621279         2.37531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72328534     iterations=    21 aa     -1.64281         2.02657         1.32706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43482568     iterations=    12 aa      1.57166       -0.136333         1.21946    
guidesymopt> BEST orientation guidesym value     -21.32252900     for aa    -0.2658456874         1.032694153         2.043338789     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6981872     RMS=    0.7914596259E-02
guidesymcheck> mean and sd:         0.4234932436        0.3580274055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.1334109111        2.1334109111       -3.4710888925
guidesymcheck> mean and sd:         0.4266314691        0.3533467774 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5029282619        1.6401035932       -3.4148776239
      29        1.7711561264        2.2507277530       -3.4424937205
guidesymcheck> suggest replacing atom       29 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14785 E=     -119.6282311232 steps=   81 RMS= 0.63678E-02                               t=      908.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14786 E=     -119.2306051522 steps=   89 RMS= 0.76095E-02                               t=      908.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14787 E=    -118.884100901204     steps=   86 RMS= 0.75825E-02 Markov E=    -119.698187202021     t=      908.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14788 E=    -118.999111041966     steps=  100 RMS= 0.64764E-02 Markov E=    -119.698187202021     t=      908.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14789 E=    -119.688987387742     steps=  121 RMS= 0.50191E-02 Markov E=    -119.698187202021     t=      908.3
guidesymopt> initial guidesym value for identity orientation=    -20.47273786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72353048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41073092     iterations=    10 aa      1.41737        0.564267       -0.667227    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00647629     iterations=    18 aa      1.02745       -0.169005         1.23970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00647629     iterations=    24 aa     -1.20894         1.81110       -0.162448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78839520     iterations=    17 aa     0.631949        -1.63499        -1.66520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65571489     iterations=     9 aa     0.163149        0.115252        -1.28271    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00647629     iterations=    14 aa     0.876523       -0.456810        0.660935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74643682     iterations=    10 aa      1.40711         1.72998        0.317329    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29556781     iterations=    21 aa      3.16247       -0.999453         1.35696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38893030     iterations=     8 aa    -0.462059       -0.163592        -1.80940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02297633     iterations=    22 aa     0.517511         1.04454        -2.19420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65049058     iterations=    14 aa      1.82569         2.31141        0.822349E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29556781     iterations=     9 aa     0.552024        0.701077        0.325651    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29556781     iterations=    15 aa     -1.93582        -1.16862       -0.199106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83054936     iterations=    10 aa    -0.391791       -0.723782       -0.490523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52399315     iterations=     9 aa      1.82785        0.588535        -1.94549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78839520     iterations=    13 aa      1.49489        0.122390        0.347653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50308906     iterations=     8 aa    -0.683945         2.66721       -0.381160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02297633     iterations=    21 aa     -1.08204       -0.567846         2.38314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54630497     iterations=    16 aa      1.40863       -0.947847         1.27878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65049058     iterations=    14 aa      2.50426        -1.85228       -0.305987    
guidesymopt> BEST orientation guidesym value     -21.29556781     for aa      3.162473218       -0.9994528709         1.356964455     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6889874     RMS=    0.5019061398E-02
guidesymcheck> mean and sd:         0.4274412628        0.3466578615 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.5697689041        1.5697689041       -3.4934635016
      28        1.5864254045        1.5864254045       -2.8470186056
guidesymcheck> suggest replacing atom       28 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14790 E=     -119.2310410520 steps=  112 RMS= 0.79009E-02                               t=      908.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14791 E=     -118.9713995260 steps=   94 RMS= 0.64871E-02                               t=      908.4
guidesymcheck> mean and sd:         0.4190204864        0.3343620872 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4796861384        1.5355467942       -3.7100400010
      42        1.8690410510        2.2233998698       -3.6350832883
guidesymcheck> suggest replacing atom       42 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14792 E=     -118.4560809708 steps=  100 RMS= 0.62522E-02                               t=      908.5
guidesymcheck> suggest replacing atom       48 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14793 E=     -118.3634866535 steps=   44 RMS= 0.68864E-02                               t=      908.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14794 E=    -118.056711893872     steps=  103 RMS= 0.70879E-02 Markov E=    -119.688987387742     t=      908.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14795 E=    -119.697093182197     steps=   75 RMS= 0.71834E-02 Markov E=    -119.688987387742     t=      908.6
guidesymopt> initial guidesym value for identity orientation=    -20.46331122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73621795    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21976424     iterations=    11 aa     -2.32256         1.11145        -1.13293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64852087     iterations=    16 aa      1.80448        0.546064       -0.317730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39394703     iterations=    17 aa      1.76114       -0.958598         1.89525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96080136     iterations=    10 aa     -2.36519       -0.824760         1.20632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63815919     iterations=    13 aa      1.49200       -0.246998E-01    0.176593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83388524     iterations=    16 aa     -3.17458       -0.723283         1.25697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22835691     iterations=     8 aa     -1.01713       -0.156572        0.303241    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71880579     iterations=    12 aa      1.76287         1.32930        0.418358E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63916487     iterations=    11 aa     0.467879         2.90669        0.308173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45630044     iterations=    14 aa      1.17774         1.01233         1.72242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36048417     iterations=    17 aa    -0.518895       -0.382503        0.753617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96080136     iterations=    14 aa     0.681717       -0.680784        0.959420E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63815919     iterations=     7 aa    -0.183469        -2.08438        -2.26772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71880579     iterations=    12 aa      2.11455        -1.41856        -1.19634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64852087     iterations=     9 aa    -0.625714        -1.17141        0.951547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36744743     iterations=    11 aa     0.944819       -0.913394        0.774676    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34570920     iterations=    10 aa     0.805339E-01   -0.469547         1.02261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98993565     iterations=    13 aa      1.73278        -1.37141        0.192582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36744743     iterations=     7 aa      1.51078       -0.202625         1.82184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83388524     iterations=     8 aa    -0.372472         2.33295        0.385027    
guidesymopt> BEST orientation guidesym value     -21.21976424     for aa     -2.322558720         1.111446939        -1.132934725     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6970932     RMS=    0.7183448849E-02
guidesymcheck> mean and sd:         0.4327900181        0.3540450919 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.5719827386        1.5719827386       -3.5054623745
      28        1.5782554209        1.5782554209       -2.8536150204
      29        1.6103218124        1.6103218124       -2.9151763402
guidesymcheck> suggest replacing atom       29 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14796 E=     -118.4720257743 steps=   58 RMS= 0.78192E-02                               t=      908.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14797 E=     -119.3755689292 steps=   85 RMS= 0.58007E-02                               t=      908.7
guidesymcheck> mean and sd:         0.4170026931        0.3322187521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9463294272        2.3079834846       -3.5902087565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14798 E=    -119.800870248009     steps=  147 RMS= 0.75379E-02 Markov E=    -119.697093182197     t=      908.8
guidesymopt> initial guidesym value for identity orientation=    -20.56821980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96716132    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10242725     iterations=    13 aa     0.514592        0.728785        0.357455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68979476     iterations=    14 aa      1.75221        0.750547        -2.04705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64098722     iterations=     8 aa     0.137070       -0.246932         1.85432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60577864     iterations=    12 aa     0.290376        -2.99500        -1.53129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68979476     iterations=     8 aa     0.663130         1.40369       -0.985429    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68979476     iterations=     7 aa     0.767407         1.37218        -1.09292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47974366     iterations=    15 aa     -1.24113        0.430176       -0.923378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71885294     iterations=    13 aa     -1.23329         1.28187       -0.821103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05346896     iterations=     8 aa     -1.58483         1.48786        0.182567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96716132     iterations=    10 aa    -0.588579        0.780060       -0.223497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47974366     iterations=     8 aa    -0.737430        -1.17534         1.37682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58160406     iterations=    12 aa     -1.51343         1.15376       -0.217664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41768913     iterations=     8 aa    -0.190235E-01     1.06948        -2.45892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60577864     iterations=     8 aa    -0.983291        0.355231        -1.27730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58160406     iterations=    13 aa     -1.27052         1.44893       -0.486526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05346896     iterations=    20 aa     0.576813       -0.784349       -0.432065E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67472065     iterations=     8 aa      1.12843        0.829279        -1.44648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75588320     iterations=    10 aa     -1.10368        0.324623        -1.89034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63185174     iterations=     7 aa    -0.351450        0.494745E-02     3.04812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64098722     iterations=    13 aa     0.171151       -0.239098         2.08166    
guidesymopt> BEST orientation guidesym value     -21.10242725     for aa     0.5145918206        0.7287847473        0.3574554179     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8008702     RMS=    0.7537944690E-02
guidesymcheck> mean and sd:         0.4455778742        0.3045943180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3925193556        1.3925193556       -3.7352778065
guidesymcheck> mean and sd:         0.4277002949        0.2948003612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4269106756        2.3008063522       -3.3855330131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14799 E=    -119.747758976430     steps=   76 RMS= 0.69868E-02 Markov E=    -119.800870248009     t=      908.9
guidesymopt> initial guidesym value for identity orientation=    -20.54371552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91238839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99283601     iterations=    15 aa     0.881456        0.301297       -0.800613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65163114     iterations=     9 aa      1.04164         1.67732        0.909784E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74021453     iterations=     9 aa      1.94618        -2.13861        -1.45136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60359667     iterations=     9 aa      1.80030        -2.49774        0.756969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79687871     iterations=    10 aa      1.76096        0.965754       -0.219432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60359667     iterations=    12 aa     -2.47242         1.41954       -0.620981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54191057     iterations=     6 aa     0.397831        -1.33122         2.70340    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99283601     iterations=    12 aa     -1.42605        -1.72772        0.130941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60359667     iterations=     9 aa     -1.85211         2.36608       -0.736379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91238839     iterations=    15 aa      1.18133        -1.79083       -0.184893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91238839     iterations=    12 aa    -0.944915        0.409637        0.767911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49975643     iterations=     8 aa      1.32717        -1.42380        0.595525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62735317     iterations=    23 aa     0.395426E-01    -2.70860         2.25859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93837527     iterations=    17 aa     0.947754       -0.327975         1.06466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45635887     iterations=     7 aa    -0.533647        0.504185        0.995588    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99283601     iterations=    13 aa     0.177463E-01    -2.38895        0.847168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60359667     iterations=    11 aa     -2.71830        0.206064       -0.400720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45635887     iterations=     9 aa    -0.250193        -2.45802       -0.348505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53661149     iterations=    15 aa      1.24014        -1.59098        0.988055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93837527     iterations=     7 aa     0.154430         2.30593       -0.790278    
guidesymopt> BEST orientation guidesym value     -20.99283601     for aa     0.8814560955        0.3012974707       -0.8006130817     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7477590     RMS=    0.6986844462E-02
guidesymcheck> mean and sd:         0.4519213433        0.3092420864 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4000964109        1.4000964109       -3.7052670830
guidesymcheck> mean and sd:         0.4429778195        0.3193041615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5447420111        2.3410365419       -3.4373738282
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14800 E=    -119.724045343084     steps=   77 RMS= 0.57644E-02 Markov E=    -119.747758976430     t=      909.0
guidesymopt> initial guidesym value for identity orientation=    -20.50475284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75845804    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55944685     iterations=    10 aa     -1.26812        -1.39503        -1.37925    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68000324     iterations=     9 aa     0.130927        0.165630       -0.290595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61285534     iterations=    16 aa     0.217485        -1.23827         1.43397    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05184623     iterations=     7 aa     0.457552        -2.42960         1.00101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46690178     iterations=     7 aa    -0.169501         2.57058         1.27390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63770044     iterations=    32 aa    -0.751588E-01   -0.992781         1.42259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63770044     iterations=    13 aa    -0.408384         2.43653         1.01848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90947515     iterations=    16 aa    -0.858096       -0.995113        -2.56355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60406924     iterations=     6 aa     -1.60133       -0.447640        0.544272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47108710     iterations=     8 aa     -2.17768        -1.42302       -0.150361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72168607     iterations=    11 aa     0.650438         1.04276        -2.69271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47386375     iterations=     7 aa     -2.64040        0.572532       -0.435850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67324878     iterations=     9 aa    -0.839700       -0.389441        -1.58439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67324878     iterations=     7 aa    -0.645685       -0.576176        -1.03667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63770044     iterations=    20 aa    -0.554409       -0.722881        0.353936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40607273     iterations=     9 aa    -0.712584        0.204636         1.67376    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05184623     iterations=    14 aa      1.02603       -0.269512        -1.87142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55944685     iterations=    21 aa     0.235689        -1.65782       -0.100609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67491826     iterations=    16 aa     -1.68235        0.342424        0.127707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60406924     iterations=    11 aa      1.22102         1.12371         1.30264    
guidesymopt> BEST orientation guidesym value     -21.05184623     for aa      1.026034576       -0.2695119711        -1.871423390     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7240453     RMS=    0.5764353086E-02
guidesymcheck> mean and sd:         0.4425056750        0.3152673002 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4481693078        1.4481693078       -3.7495728539
guidesymcheck> mean and sd:         0.4552475080        0.3493036711 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6014887506        2.3867587687       -3.2888560445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14801 E=    -119.297131918108     steps=   94 RMS= 0.68158E-02 Markov E=    -119.724045343084     t=      909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14802 E=    -118.569626422699     steps=   98 RMS= 0.79434E-02 Markov E=    -119.724045343084     t=      909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14803 E=    -119.197738243095     steps=  119 RMS= 0.71786E-02 Markov E=    -119.724045343084     t=      909.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14804 E=    -118.430796107274     steps=   82 RMS= 0.64203E-02 Markov E=    -119.724045343084     t=      909.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14805 E=    -119.020015481987     steps=   65 RMS= 0.73436E-02 Markov E=    -119.724045343084     t=      909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14806 E=    -118.868591419459     steps=   92 RMS= 0.77213E-02 Markov E=    -119.724045343084     t=      909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14807 E=    -119.611279160685     steps=   81 RMS= 0.78044E-02 Markov E=    -119.724045343084     t=      909.4
guidesymopt> initial guidesym value for identity orientation=    -20.58878794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87998443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44505725     iterations=    11 aa      1.31001        0.648393        -1.72286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43220118     iterations=     8 aa     -1.71519         2.35656       -0.791501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38838486     iterations=    13 aa      1.23904        -1.71868        -1.47318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53744006     iterations=    17 aa     0.850945         2.45988        -1.42881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76936588     iterations=    11 aa    -0.539689       -0.668129       -0.759873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53082790     iterations=     8 aa    -0.588843        -2.85315        0.163962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54632070     iterations=     9 aa      1.95638        -1.37438        -1.83237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35541017     iterations=     9 aa      1.52089        -1.95785       -0.700527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58640862     iterations=     8 aa    -0.830426       -0.114982       -0.270835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77389711     iterations=    17 aa     0.663038         2.14140        0.496793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53082790     iterations=     9 aa     0.215683E-01    0.264237         1.16550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70797262     iterations=    11 aa     0.467450        -1.47416        -1.53347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61068745     iterations=     9 aa      1.52159       -0.323308E-01    0.250218E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76936588     iterations=     8 aa    -0.158045         2.32505        0.348499    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94147960     iterations=    11 aa      1.75903         1.99437        -1.44282    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94147960     iterations=    18 aa     -2.33579       -0.833225         1.25674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50548459     iterations=    13 aa    -0.607717        -1.13812        -1.32636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53744006     iterations=    16 aa     -1.36741         1.66686       -0.438302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70797262     iterations=    11 aa      1.27656        0.872419         1.53240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51011523     iterations=    12 aa      2.93638        -1.27743        0.798673    
guidesymopt> BEST orientation guidesym value     -20.94147960     for aa      1.759032523         1.994369780        -1.442820331     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6112792     RMS=    0.7804448891E-02
guidesymcheck> mean and sd:         0.4772368619        0.3560507595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4984398851        0.4097915701 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.8118510860        3.1285573617       -2.2861271152
      21        1.9033222452        1.9568488847       -3.2862237785
guidesymcheck> suggest replacing atom       21 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14808 E=     -119.1991631415 steps=  104 RMS= 0.79505E-02                               t=      909.5
guidesymcheck> suggest replacing atom       34 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14809 E=     -119.9309627709 steps=   58 RMS= 0.58949E-02                               t=      909.5
guidesymcheck> new minimum improves the energy from     -119.6112792     to     -119.9309628    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14810 E=    -119.639694246300     steps=   77 RMS= 0.57286E-02 Markov E=    -119.930962770883     t=      909.5
guidesymopt> initial guidesym value for identity orientation=    -20.79589034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89826587    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23820140     iterations=     7 aa    -0.564259         2.11337       -0.532982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93499124     iterations=    11 aa      1.00183         1.51372         1.98065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87001404     iterations=    12 aa     0.223011        -1.33332         1.80277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89826587     iterations=    14 aa      1.73949        -2.68376       -0.435541E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07806335     iterations=    18 aa      1.67898        -1.53818       -0.113206E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87001404     iterations=     8 aa    -0.211206        -1.21502         1.22745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20724079     iterations=    20 aa     0.867556        0.366881       -0.685717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61335887     iterations=    11 aa    -0.128763         2.35241         1.77716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75965239     iterations=    10 aa    -0.784417       -0.249665        0.122000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89826587     iterations=    12 aa     -2.76677        -1.53381        0.927621E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03010985     iterations=     9 aa    -0.439901         2.29871        0.451640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90601769     iterations=    15 aa      2.02873       -0.244729         1.77237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86765144     iterations=    13 aa     0.180123         2.80080        0.244410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03010985     iterations=     6 aa    -0.725298       -0.545595        -1.25616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20724079     iterations=    21 aa     0.423756        0.836823        0.615757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87001404     iterations=    14 aa    -0.911212       -0.694067       -0.912059E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23820140     iterations=    25 aa     0.386563       -0.944161       -0.608375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61335887     iterations=     8 aa    -0.154816        -1.65495         2.07562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64638159     iterations=    11 aa      1.79031         1.41707        -2.06425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46183698     iterations=     9 aa      1.04011        0.401989        0.718508    
guidesymopt> BEST orientation guidesym value     -21.23820140     for aa     0.3865627835       -0.9441607386       -0.6083753695     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9309628     RMS=    0.5728589078E-02
guidesymcheck> mean and sd:         0.4555512181        0.3884298939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.2120123416        2.2120123416       -2.9667104553
guidesymcheck> mean and sd:         0.4367763617        0.3142845165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4727715586        1.8181461176       -3.4500197049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14811 E=    -120.494271451290     steps=  102 RMS= 0.70420E-02 Markov E=    -119.930962770883     t=      909.6
guidesymopt> initial guidesym value for identity orientation=    -21.07350705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20170895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04719829     iterations=     9 aa      1.52296         1.02970        -1.53685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13287105     iterations=    10 aa    -0.829256         2.07463       -0.733053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91830414     iterations=    10 aa      1.39646        -1.48744         1.29736    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59770157     iterations=    12 aa     -1.57405        -2.30006        -1.19328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.40832117     iterations=     9 aa      1.22978         1.98607       -0.341734    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01940213     iterations=     9 aa    -0.329820        0.216865       -0.412245E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.59770157     iterations=    10 aa     0.385242        -2.39313       -0.652609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20170895     iterations=    11 aa    -0.771165E-01   -0.541126E-01    -2.66593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.40832117     iterations=    23 aa     -1.32331        0.622146        -3.23453    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59770157     iterations=     8 aa     -1.09322        -2.44249        -1.09881    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59770157     iterations=    12 aa      1.53950        -1.74642       -0.109904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06333410     iterations=    11 aa     0.259831        -2.40637        -2.00375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84280791     iterations=    14 aa    -0.237884         2.73137         1.13443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.36059861     iterations=     8 aa      1.04807        0.888940         2.65727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13360351     iterations=    17 aa     -1.12532         1.23273        -2.38581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98627141     iterations=     6 aa     -2.64729        0.337639E-01    0.436570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.36059861     iterations=     6 aa    -0.650160        -1.09058        -2.38995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.49656292     iterations=    11 aa      1.17912       -0.872060        -2.51470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00821202     iterations=     7 aa    -0.983276         1.56710       -0.948365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.49656292     iterations=     9 aa     -1.67524        -1.26436       -0.186411    
guidesymopt> BEST orientation guidesym value     -21.59770157     for aa     -1.574048579        -2.300056992        -1.193277836     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4942715     RMS=    0.7042013817E-02
guidesymcheck> mean and sd:         0.4146382310        0.2806825499 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4143406755        0.2901014076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5953475252        2.6866500528       -2.8512871783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14812 E=    -118.718517155834     steps=   52 RMS= 0.60944E-02 Markov E=    -120.494271451290     t=      909.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14813 E=    -120.495225499355     steps=   61 RMS= 0.59808E-02 Markov E=    -120.494271451290     t=      909.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14814 E=    -120.536619837406     steps=  130 RMS= 0.74644E-02 Markov E=    -120.495225499355     t=      909.8
guidesymopt> initial guidesym value for identity orientation=    -20.59750392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93941944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73695825     iterations=    19 aa    -0.193685         2.70946         1.97621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87111714     iterations=     9 aa    -0.342288        0.144933        0.603940E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20936629     iterations=    13 aa    -0.273631        -2.49753       -0.844200    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22740080     iterations=    14 aa     -2.26701        0.666256        -1.12254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03657880     iterations=    13 aa    -0.998538        0.345173        -1.76342    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22740080     iterations=     9 aa     -2.12836       -0.467566       -0.595105    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22740080     iterations=    12 aa     -2.18020         1.18990        -1.31004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83736796     iterations=    14 aa      1.09643         1.12303        -1.55864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83736796     iterations=     7 aa     -1.85891       -0.573289E-01     2.24207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20936629     iterations=    12 aa    -0.860620        0.101338         1.24040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20936629     iterations=    14 aa      2.32573       -0.572720        0.521495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83736796     iterations=     9 aa     0.584211E-01     1.38263       -0.369917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89136957     iterations=    14 aa     0.722568        -1.17838         2.25465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83736796     iterations=    12 aa      2.34600        0.247324         1.93010    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22740080     iterations=    15 aa      1.12485       -0.725852E-01    -1.42714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87111714     iterations=     9 aa      2.78595        0.409547        0.288798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93941944     iterations=    11 aa    -0.469456         2.27924        0.503883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20936629     iterations=     9 aa    -0.898819       -0.329851E-01     1.52725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55112953     iterations=    12 aa      1.50317        0.694659         1.12372    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22740080     iterations=    10 aa      1.02974        0.252050       -0.881288    
guidesymopt> BEST orientation guidesym value     -21.22740080     for aa     -2.128363091       -0.4675658467       -0.5951048274     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5366198     RMS=    0.7464441188E-02
guidesymcheck> mean and sd:         0.4670809497        0.4071111802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.8502330356        1.8502330356       -2.8247413354
guidesymcheck> mean and sd:         0.4702772069        0.3737871199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6587773990        2.0200618271       -3.6955733465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14815 E=    -120.538666669626     steps=   57 RMS= 0.71158E-02 Markov E=    -120.536619837406     t=      909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14816 E=    -119.865873371167     steps=   76 RMS= 0.67615E-02 Markov E=    -120.538666669626     t=      909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14817 E=    -120.537916051408     steps=   58 RMS= 0.71787E-02 Markov E=    -120.538666669626     t=      910.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14818 E=    -120.420159794975     steps=   87 RMS= 0.71401E-02 Markov E=    -120.537916051408     t=      910.0
guidesymopt> initial guidesym value for identity orientation=    -20.73581183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99966281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82860858     iterations=    16 aa      1.11773         2.64514        0.290946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96273134     iterations=    11 aa     -1.04945         2.80618        0.514745E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20120061     iterations=    14 aa     0.421748        0.947199        -2.30933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75223747     iterations=    12 aa     0.430662         1.33398       -0.886983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78427015     iterations=     6 aa     0.592236        -2.17559        -1.73618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88645016     iterations=    15 aa     0.324785         1.76195       -0.896263    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20120061     iterations=    20 aa    -0.917685        -2.47880        -1.03467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62660687     iterations=    18 aa     -1.15440        0.506535         1.81316    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.51901223     iterations=    11 aa    -0.868981        -2.02241        0.454388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59106336     iterations=    14 aa      1.99760        0.331118         1.27976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20120061     iterations=    17 aa     0.962822        -2.16947       -0.393951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59106336     iterations=    11 aa    -0.712030         1.13528       -0.400604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88645016     iterations=    13 aa     0.344589        -1.40065       -0.306798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88645016     iterations=    10 aa      1.45059       -0.576146         1.23798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96273134     iterations=    12 aa    -0.206950         2.98548       -0.126605E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82431908     iterations=     9 aa     -2.02627        0.299554         2.06920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96685372     iterations=    16 aa     -1.03284       -0.186859        -1.81546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10492821     iterations=    15 aa      2.04929        -1.65406        -1.24014    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51901223     iterations=    10 aa    -0.263077        -2.25906        0.768101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93951193     iterations=     9 aa      1.10573         1.86728        0.188879    
guidesymopt> BEST orientation guidesym value     -21.51901223     for aa    -0.8689805334        -2.022408745        0.4543877803     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4201598     RMS=    0.7140081291E-02
guidesymcheck> mean and sd:         0.4168387786        0.3545881169 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.5409847348        1.5409847348       -2.8564073824
      59        1.5548171297        1.5548171297       -3.5719025945
guidesymcheck> suggest replacing atom       59 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14819 E=     -119.0918703909 steps=   89 RMS= 0.68558E-02                               t=      910.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14820 E=     -119.7994718689 steps=   61 RMS= 0.72326E-02                               t=      910.1
guidesymcheck> mean and sd:         0.4180905043        0.3279759967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14821 E=    -118.704975531543     steps=  111 RMS= 0.62041E-02 Markov E=    -120.420159794975     t=      910.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14822 E=    -119.243925255342     steps=   66 RMS= 0.64020E-02 Markov E=    -120.420159794975     t=      910.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14823 E=    -119.141685919431     steps=  119 RMS= 0.67780E-02 Markov E=    -120.420159794975     t=      910.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14824 E=    -120.421097250455     steps=   80 RMS= 0.57448E-02 Markov E=    -120.420159794975     t=      910.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14825 E=    -120.068337954659     steps=   90 RMS= 0.79813E-02 Markov E=    -120.421097250455     t=      910.4
guidesymopt> initial guidesym value for identity orientation=    -20.73486484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82238242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87764031     iterations=    12 aa    -0.206383         1.50456        -2.05184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77413703     iterations=    13 aa     0.432795        -2.56060       -0.307371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77250705     iterations=    13 aa      1.45541         1.10326         1.22690    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86187714     iterations=    10 aa    -0.587400       -0.762163       -0.256109    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.70966479     iterations=    15 aa     -2.27299         1.28260        -1.28887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77250705     iterations=    13 aa     -1.00628        -1.47692         1.79777    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.70966479     iterations=     8 aa    -0.400594        -2.24201        0.649707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91129562     iterations=     8 aa     0.266036         1.46145       -0.196671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02763112     iterations=    11 aa     0.578083         1.04692        -2.03161    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.70966479     iterations=     8 aa     -1.64593        -1.45811       -0.852876E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81558295     iterations=    17 aa      2.37148        -2.03643        0.196864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02456367     iterations=    15 aa     -1.34411        0.957875        -2.55585    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.70966479     iterations=     7 aa     0.638833        0.695135        0.491174E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65801638     iterations=     7 aa      1.26830        -1.42363         1.55975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12804523     iterations=    13 aa    -0.710856        0.392028        0.375023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13985666     iterations=    23 aa     0.510699       -0.831628       -0.377325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12804523     iterations=     9 aa      1.15810        -2.05873       -0.351282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91129562     iterations=     9 aa     -1.05340         1.22061         1.22700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13985666     iterations=     8 aa     -2.26766        -1.25676         1.32315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86187714     iterations=    11 aa     -1.19194        0.149170        -2.13293    
guidesymopt> BEST orientation guidesym value     -21.70966479     for aa     -2.272986462         1.282603725        -1.288867659     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0683380     RMS=    0.7981314508E-02
guidesymcheck> mean and sd:         0.3761585599        0.3289969483 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.3719023427        1.3719023427       -2.8982979745
      28        1.6675436849        1.6675436849       -3.1028011378
guidesymcheck> suggest replacing atom       28 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14826 E=     -119.3582380538 steps=   52 RMS= 0.71185E-02                               t=      910.5
guidesymcheck> suggest replacing atom       34 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14827 E=     -119.6824778800 steps=   80 RMS= 0.74375E-02                               t=      910.5
guidesymcheck> mean and sd:         0.3756342757        0.3353290080 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.4217435891        1.6691600594       -3.2954864412
      10        1.8627073712        2.3252044944       -3.1534894494
guidesymcheck> suggest replacing atom       10 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14828 E=     -119.8531912064 steps=  110 RMS= 0.76795E-02                               t=      910.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14829 E=     -119.1526218394 steps=   61 RMS= 0.65611E-02                               t=      910.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14830 E=    -119.154816060090     steps=   62 RMS= 0.79136E-02 Markov E=    -120.068337954659     t=      910.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14831 E=    -119.852822801826     steps=  122 RMS= 0.73384E-02 Markov E=    -120.068337954659     t=      910.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14832 E=    -120.035203968221     steps=   70 RMS= 0.70740E-02 Markov E=    -120.068337954659     t=      910.8
guidesymopt> initial guidesym value for identity orientation=    -20.82493757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94761068    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.81703212     iterations=    15 aa      1.10270       -0.430016        -2.14330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13280045     iterations=    14 aa     0.476575        -1.25237         1.83156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90131484     iterations=    13 aa     -3.06235       -0.278265       -0.138349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14308187     iterations=    10 aa    -0.287809        -2.51898       -0.907794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08106448     iterations=    10 aa     0.114726        -1.08968         2.01823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10077557     iterations=    12 aa      2.38167        0.917901E-01     1.06159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10077557     iterations=    10 aa     -1.21710       -0.641477         2.53939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83431739     iterations=     9 aa    -0.683416        0.123316E-01     1.90385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97557468     iterations=    13 aa    -0.571193        -1.57651       -0.488246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88156377     iterations=     8 aa     -1.37972        0.571321        -1.63792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67132857     iterations=    16 aa     0.757111        -1.77240        0.815500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97557468     iterations=     7 aa     -2.14185       -0.297071        -1.96338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14308187     iterations=    10 aa    -0.869708        0.599041E-01     1.20412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65094631     iterations=    10 aa      2.13908         1.99636        0.561568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14308187     iterations=    16 aa    -0.893348       -0.381000E-01     1.41180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94761068     iterations=     7 aa     -1.47182         1.98782        -1.81325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88156377     iterations=     8 aa      1.77119        -1.36445        -1.59869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83325214     iterations=    12 aa      1.43914        -1.28974        0.824707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14308187     iterations=     9 aa    -0.267726        0.812863        -1.02432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.19694251     iterations=    13 aa     0.416495         2.33548        -1.06658    
guidesymopt> BEST orientation guidesym value     -21.81703212     for aa      1.102701559       -0.4300161937        -2.143297569     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0352040     RMS=    0.7073983354E-02
guidesymcheck> mean and sd:         0.3656098535        0.3234327880 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3701003486        1.3701003486       -3.0911248951
      10        1.7515494179        1.7515494179       -3.1822055897
guidesymcheck> suggest replacing atom       10 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14833 E=     -119.6548467521 steps=  119 RMS= 0.76917E-02                               t=      910.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14834 E=     -119.2769767344 steps=   58 RMS= 0.73058E-02                               t=      910.9
guidesymcheck> mean and sd:         0.3726638471        0.3313257382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7104490732        1.8866108408       -2.8434163338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14835 E=    -119.483793277515     steps=   99 RMS= 0.68830E-02 Markov E=    -120.035203968221     t=      911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14836 E=    -120.206701854215     steps=   76 RMS= 0.69631E-02 Markov E=    -120.035203968221     t=      911.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.73599122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92606218    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95437342     iterations=    22 aa    -0.325156         2.09587       -0.714350    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01718594     iterations=    17 aa      1.53924        0.271739         1.90593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95474525     iterations=     9 aa    -0.261195        -1.13694        -1.68990    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59438467     iterations=    21 aa    -0.995247E-02     1.27162       -0.364821    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09857574     iterations=    10 aa    -0.455036       -0.841450        0.754192E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82786842     iterations=     8 aa     -1.57610        0.809215         1.83391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59723259     iterations=     9 aa    -0.332074         2.18380       -0.273343E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92606218     iterations=    12 aa      1.86719         2.37224       -0.164988E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09857574     iterations=     7 aa     -1.02139       -0.261367        -1.43588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56813850     iterations=     7 aa     -2.34328        0.805753E-01     1.81761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99088765     iterations=    11 aa     -1.00171       -0.636881E-01     1.53273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92606218     iterations=    17 aa      1.13593        -3.00253       -0.159738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92606218     iterations=    14 aa     0.283770E-01   -0.133803         1.57187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95474525     iterations=    19 aa     0.529205       -0.871364       -0.301558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82415502     iterations=    12 aa     0.638697        -2.79909       -0.508130    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99088765     iterations=    14 aa     0.722653         1.02928        -2.57618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01718594     iterations=    18 aa    -0.969204        -1.30005        -2.05635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50529453     iterations=    13 aa     0.624991       -0.677495        -1.45138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95437342     iterations=     9 aa     -1.51792         1.36926        0.126472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84126359     iterations=     9 aa     -1.46316       -0.397769        0.246811    
guidesymopt> BEST orientation guidesym value     -21.09857574     for aa     -1.021388291       -0.2613673561        -1.435878807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2067019     RMS=    0.6963134959E-02
guidesymcheck> mean and sd:         0.4753238954        0.3898450001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8666608247        1.8666608247       -3.6466165518
guidesymcheck> mean and sd:         0.4352302325        0.3023769544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14837 E=    -119.699540854447     steps=  125 RMS= 0.64422E-02 Markov E=    -120.206701854215     t=      911.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14838 E=    -120.109406467839     steps=  184 RMS= 0.75525E-02 Markov E=    -120.206701854215     t=      911.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14839 E=    -119.947575158168     steps=   86 RMS= 0.74886E-02 Markov E=    -120.206701854215     t=      911.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14840 E=    -118.678213522207     steps=   89 RMS= 0.55923E-02 Markov E=    -120.206701854215     t=      911.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14841 E=    -120.226390609828     steps=   77 RMS= 0.76016E-02 Markov E=    -120.206701854215     t=      911.4
guidesymopt> initial guidesym value for identity orientation=    -20.72254808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77142664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77142664     iterations=    10 aa    -0.974693E-01    0.295924E-01    -2.36271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73277471     iterations=     9 aa     0.246186        -2.58327       -0.359271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98878791     iterations=    13 aa     -1.80921        0.823705        0.752403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59349011     iterations=     9 aa     -1.00165       -0.305772        0.230092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80315112     iterations=    12 aa    -0.261205         2.08059        -2.17975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80854989     iterations=    25 aa     0.745024        -2.45124         2.55649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71930091     iterations=    10 aa     0.310196E-01    0.494501E-01    -1.20290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96866504     iterations=     4 aa      2.06315       -0.932153        0.401505    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63504193     iterations=    14 aa     0.624822E-01    -1.61035        -1.30801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71601715     iterations=    13 aa    -0.509426        -2.20740        -1.42206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73277471     iterations=    12 aa      2.43419       -0.980553        0.461030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89569257     iterations=     8 aa      2.02188        0.637459       -0.392369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89872394     iterations=    23 aa      2.52589       -0.433945        -1.18478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77142664     iterations=    18 aa      1.89878         2.40199        0.177210E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98878791     iterations=    21 aa    -0.728955        -1.28282        -1.85823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79854698     iterations=    15 aa     -1.92569        0.419660         2.18290    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.59835788     iterations=    12 aa     -1.80148        -1.25154       -0.213008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54469740     iterations=    11 aa     0.603445E-01    0.580053         2.57086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98878791     iterations=     8 aa     -1.78841        0.856180        0.727602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93186052     iterations=     9 aa      1.66729        0.564791        0.851027    
guidesymopt> BEST orientation guidesym value     -21.59835788     for aa     -1.801483607        -1.251539445       -0.2130082181     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2263906     RMS=    0.7601627105E-02
guidesymcheck> mean and sd:         0.3621513100        0.3158996012 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5879144523        1.5879144523       -3.1219219810
guidesymcheck> mean and sd:         0.3621055583        0.3207148365 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.4487666463        1.5913843187       -3.3915161264
      10        1.7072696396        2.3093094889       -3.2183272963
guidesymcheck> suggest replacing atom       10 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14842 E=     -119.3592814149 steps=   87 RMS= 0.77177E-02                               t=      911.5
guidesymcheck> suggest replacing atom       40 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14843 E=     -119.1853955261 steps=   91 RMS= 0.68763E-02                               t=      911.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14844 E=    -119.177678387595     steps=   75 RMS= 0.70330E-02 Markov E=    -120.226390609828     t=      911.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14845 E=    -119.965337783772     steps=   85 RMS= 0.73609E-02 Markov E=    -120.226390609828     t=      911.6
guidesymopt> initial guidesym value for identity orientation=    -20.73449958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75281351    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96450899     iterations=    16 aa     0.494752E-01     2.01353       -0.821416    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.93423718     iterations=    10 aa      2.18777        -1.82880         1.50237    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.93423718     iterations=    14 aa      1.06309       -0.949681        -2.69132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51089907     iterations=    11 aa    -0.437981        0.955790        0.803319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58062639     iterations=     6 aa    -0.458600       -0.841748       -0.870035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96450899     iterations=    11 aa     -1.41961        -1.04822        -2.52598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73716155     iterations=    11 aa      1.02603         1.20274       -0.852002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84747882     iterations=    12 aa      1.20652        -1.29555       -0.898373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01493995     iterations=    11 aa     0.921485       -0.248068E-02     1.38743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75281351     iterations=     7 aa     0.666689E-02    0.519528E-01     1.50018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51855672     iterations=     6 aa      1.37983         2.25176        0.284105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89761122     iterations=     8 aa     0.483327       -0.581892       -0.750128    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96450899     iterations=    21 aa      2.18447         1.41086        -1.81488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58062639     iterations=     8 aa    -0.790562       -0.669667        -1.54492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55724124     iterations=    11 aa    -0.347986E-01    -1.17980        0.214432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66494070     iterations=    14 aa     0.565645        0.200956         2.40332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50797598     iterations=     9 aa     0.649214        0.620951        -1.39888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96450899     iterations=    14 aa      1.31803       -0.240965         1.36426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86553934     iterations=     7 aa    -0.149445       -0.176539         1.03191    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.93423718     iterations=    10 aa     0.770053        0.598689       -0.232666    
guidesymopt> BEST orientation guidesym value     -21.93423718     for aa      2.187773266        -1.828804726         1.502367729     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9653378     RMS=    0.7360876183E-02
guidesymcheck> mean and sd:         0.3478866722        0.3265442122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5961575354        1.5961575354       -3.0763818256
guidesymcheck> mean and sd:         0.3234805359        0.2969569665 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.2857576186        1.5882306019       -3.1141630160
      31        1.5102050731        2.0900816826       -3.6428187111
guidesymcheck> suggest replacing atom       31 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14846 E=     -119.0457604202 steps=  121 RMS= 0.77676E-02                               t=      911.7
guidesymcheck> suggest replacing atom       10 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14847 E=     -119.2984517290 steps=   73 RMS= 0.78101E-02                               t=      911.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14848 E=    -119.404789210155     steps=   93 RMS= 0.76921E-02 Markov E=    -119.965337783772     t=      911.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14849 E=    -120.198057732698     steps=  123 RMS= 0.66743E-02 Markov E=    -119.965337783772     t=      911.9
guidesymopt> initial guidesym value for identity orientation=    -20.62067201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79864295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74108460     iterations=    13 aa      1.23938        -1.18925       -0.894370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76067915     iterations=    13 aa    -0.602514         1.96194        -1.52937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86972487     iterations=     9 aa      1.83411        -1.01351         1.91554    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89511343     iterations=    10 aa     -1.18523         1.23242        -2.23584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66157301     iterations=    13 aa     -1.37095        0.494621       -0.700783    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75632750     iterations=    15 aa     0.265378       -0.791942        -1.16189    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91947495     iterations=     9 aa     -1.35871        0.272827        -1.84662    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.88188652     iterations=    31 aa      1.08804       -0.242848        -1.87842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69078685     iterations=    11 aa      1.69994        0.202453       -0.315935    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.88188652     iterations=    15 aa     -2.19396         1.55474        -1.35188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99607803     iterations=    15 aa      1.66473        -1.50781       -0.118737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99607803     iterations=    11 aa    -0.201168        -2.47664        -1.02404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76067915     iterations=    12 aa      1.16433         1.04198         1.46452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94398558     iterations=    11 aa      1.92830         1.52439        -1.78159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76067915     iterations=    10 aa    -0.708556         1.88921        -1.45491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99727273     iterations=    13 aa    -0.875207       -0.642892       -0.128278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94398558     iterations=    17 aa    -0.512446        -1.34450        -1.60031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99607803     iterations=    21 aa    -0.849124        0.321940        0.491076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74702493     iterations=    11 aa     0.363461        -1.02909       -0.111557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79864295     iterations=    14 aa    -0.134798       -0.187544E-01   -0.929462    
guidesymopt> BEST orientation guidesym value     -21.88188652     for aa      1.088043217       -0.2428477897        -1.878415582     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1980577     RMS=    0.6674343132E-02
guidesymcheck> mean and sd:         0.3374440731        0.3027639831 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3323851661        1.3323851661       -3.1249477384
      10        1.4299981181        1.4299981181       -3.1589249694
guidesymcheck> suggest replacing atom       10 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14850 E=     -118.7757802844 steps=   80 RMS= 0.77835E-02                               t=      912.0
guidesymcheck> suggest replacing atom       29 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14851 E=     -119.1964940497 steps=   96 RMS= 0.79776E-02                               t=      912.0
guidesymcheck> mean and sd:         0.3486316019        0.2919881127 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14852 E=    -118.955146389401     steps=  122 RMS= 0.79876E-02 Markov E=    -120.198057732698     t=      912.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14853 E=    -120.197513033735     steps=   83 RMS= 0.72630E-02 Markov E=    -120.198057732698     t=      912.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14854 E=    -120.041258411879     steps=   75 RMS= 0.73542E-02 Markov E=    -120.197513033735     t=      912.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14855 E=    -119.503097331728     steps=  102 RMS= 0.74869E-02 Markov E=    -120.197513033735     t=      912.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14856 E=    -119.487472289148     steps=   99 RMS= 0.65118E-02 Markov E=    -120.197513033735     t=      912.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14857 E=    -120.120640349069     steps=   52 RMS= 0.79033E-02 Markov E=    -120.197513033735     t=      912.3
guidesymopt> initial guidesym value for identity orientation=    -20.74381260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93299425    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06459535     iterations=    14 aa    -0.271706        -1.17253        -1.69204    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06459535     iterations=    12 aa    -0.402691        -1.17688        -1.86832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05360372     iterations=     9 aa     0.349203       -0.882305       -0.863645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72172162     iterations=     9 aa    -0.360550        -1.47685       -0.769542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74783304     iterations=     9 aa    -0.537049E-01   -0.409392        0.942670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48803171     iterations=     8 aa      1.99023        0.707348        -1.15278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72172162     iterations=    13 aa    -0.339945E-01    -1.48598       -0.421571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86856511     iterations=     6 aa     0.432696        -1.96520       -0.946200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72172162     iterations=     8 aa     -1.38404        -1.10436        -1.77103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46834147     iterations=    10 aa     -1.09328        0.931305        0.391534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66806508     iterations=    16 aa     0.435679        0.197613        0.631065    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18106554     iterations=    10 aa      2.21190         1.08177         1.06854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76093277     iterations=    11 aa     0.937092        0.722872        -1.31228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64428099     iterations=     9 aa     0.914353E-01   -0.448293       -0.862967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00369439     iterations=    11 aa      1.46524        -1.03509         2.65776    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18106554     iterations=    10 aa      2.24850        0.923176         1.01234    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18106554     iterations=    13 aa      2.17840       -0.514103        0.391119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00369439     iterations=    11 aa    -0.223640        -1.20664        0.825556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76093277     iterations=     9 aa     0.530964        0.970028       -0.579334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48423014     iterations=    14 aa    -0.525385         1.26090        0.672584E-01
guidesymopt> BEST orientation guidesym value     -21.18106554     for aa      2.211901975         1.081767512         1.068542454     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1206403     RMS=    0.7903298380E-02
guidesymcheck> mean and sd:         0.4220180752        0.2485325650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4639059869        0.3218124340 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6151089821        2.1773541381       -3.9967662658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14858 E=    -119.802193971426     steps=   74 RMS= 0.78245E-02 Markov E=    -120.120640349069     t=      912.4
guidesymopt> initial guidesym value for identity orientation=    -20.55403412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10785219    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52435344     iterations=    10 aa    -0.453469E-01   -0.438186        -1.77097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89105162     iterations=    15 aa      1.04833       -0.219284         1.25321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29046028     iterations=     9 aa      1.27823         1.48870       -0.566817    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.63039292     iterations=    13 aa     0.248511        0.938914        0.944189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52435344     iterations=    11 aa     -2.53444        -1.60764        0.568523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08478986     iterations=    15 aa      1.84436         1.82316         1.35136    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.63039292     iterations=    13 aa     -2.17006         1.62045        -1.35103    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.63039292     iterations=    15 aa     0.278552        0.925092        0.882173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61175932     iterations=    17 aa    -0.865358       -0.173330         2.22435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66850784     iterations=     9 aa      1.25847         1.25439        0.723735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08478986     iterations=    14 aa    -0.904389        0.394047        0.272644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57337088     iterations=    11 aa      1.72372       -0.508667       -0.585367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66111229     iterations=     9 aa     0.390404         1.46684       -0.410012E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79244643     iterations=    10 aa     -1.25618       -0.312418       -0.501885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52125008     iterations=     7 aa     -1.73633        0.680787         1.39619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66111229     iterations=    18 aa     0.806526        -1.54227         1.08376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10785219     iterations=     9 aa    -0.879853        0.246219        0.563032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86275965     iterations=    14 aa      1.06918        -1.20511         2.75703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89105162     iterations=    21 aa    -0.761050        -1.06308        -2.32059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08478986     iterations=    10 aa    -0.621676        0.784766       -0.626118    
guidesymopt> BEST orientation guidesym value     -21.63039292     for aa     0.2785517066        0.9250918219        0.8821730914     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8021940     RMS=    0.7824451295E-02
guidesymcheck> mean and sd:         0.3479592570        0.2901771126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.3949483075        1.3949483075       -3.1929868048
guidesymcheck> mean and sd:         0.3498281707        0.2679892209 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14859 E=    -119.963502960660     steps=  144 RMS= 0.72247E-02 Markov E=    -119.802193971426     t=      912.5
guidesymopt> initial guidesym value for identity orientation=    -20.90234437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09271653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96408874     iterations=    15 aa      1.07966         1.13641       -0.776745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82478694     iterations=     8 aa    -0.387827        -1.96568       -0.409653E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82271776     iterations=     8 aa     -1.46000        -1.27813       -0.843107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82850694     iterations=     7 aa     -1.38355       -0.477875         1.69950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72269460     iterations=     8 aa      1.10938        -1.12438        -2.16126    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21207986     iterations=    13 aa    -0.486674        -1.31940        -1.63518    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22613610     iterations=    12 aa     -1.16118        0.619870        -2.09092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21207986     iterations=    23 aa      1.87549         1.61325        -1.72648    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22613610     iterations=    10 aa     -1.15630        0.657896        -2.13598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96408874     iterations=    13 aa    -0.201335        -1.61760        0.226942    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.02187515     iterations=    11 aa     0.623061        0.708849        0.908498E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99008293     iterations=    10 aa     -1.05156       -0.421943         1.69319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86982231     iterations=     7 aa     0.799970        0.612715         2.04636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21207986     iterations=    16 aa     0.658894        -1.03197       -0.581576E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82021792     iterations=    12 aa    -0.553552E-01    0.490969        -2.18523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80331054     iterations=     7 aa    -0.538178        -1.80116        -2.45193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87457856     iterations=     8 aa     0.415691       -0.856015        -2.54157    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.02187515     iterations=    33 aa     0.975662        0.206029        -1.09163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65617155     iterations=    18 aa     -1.16962       -0.312432        -2.23228    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.02187515     iterations=     9 aa     -1.38131        -1.71239        0.102452    
guidesymopt> BEST orientation guidesym value     -22.02187515     for aa     -1.381307010        -1.712393881        0.1024520386     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9635030     RMS=    0.7224660741E-02
guidesymcheck> mean and sd:         0.3416840525        0.3036329731 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3495041613        0.3217102187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4759853065        1.8725423117       -3.2813099356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14860 E=    -119.150788631600     steps=   76 RMS= 0.69854E-02 Markov E=    -119.963502960660     t=      912.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14861 E=    -119.715729862629     steps=  120 RMS= 0.48005E-02 Markov E=    -119.963502960660     t=      912.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14862 E=    -119.968595961410     steps=   70 RMS= 0.79951E-02 Markov E=    -119.963502960660     t=      912.7
guidesymopt> initial guidesym value for identity orientation=    -20.85888047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11712633    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74113605     iterations=    12 aa     -2.50011         1.12995        0.309578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04449374     iterations=    10 aa     0.760129         2.95539        0.908156E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60424159     iterations=    10 aa      1.82707         2.17313        0.921330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77339222     iterations=    11 aa    -0.970715         2.79318       -0.793284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97172419     iterations=    11 aa    -0.955547        0.277466        0.973554    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.98078339     iterations=     9 aa    -0.870529        -2.05886        0.416288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56324431     iterations=     8 aa     0.418860E-01     1.94533        0.415868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18224926     iterations=    12 aa     -1.14694        0.840299        -2.30810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18224926     iterations=    16 aa      1.96751        0.711794       -0.416182    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.98078339     iterations=    10 aa      1.02478        0.459125E-01    -1.37931    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.98078339     iterations=    23 aa     0.449819        0.836749        0.523543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60424159     iterations=    10 aa      2.48994       -0.348693        0.257527    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.98078339     iterations=    13 aa     0.557029        0.758582        0.264532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84724476     iterations=    12 aa      1.32553        0.706922         1.01862    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.98078339     iterations=    15 aa    -0.237216        -2.29452        0.728965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04449374     iterations=    12 aa     -1.93108         2.46376        0.166936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62829240     iterations=    14 aa     0.421139        -1.30816        0.388235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75882057     iterations=    12 aa     -2.35262        0.286063        -1.81018    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.98078339     iterations=    23 aa     -2.22944         1.42935        -1.31369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75882057     iterations=     9 aa     -1.46950        0.845655         2.12084    
guidesymopt> BEST orientation guidesym value     -21.98078339     for aa     0.4498185156        0.8367492649        0.5235427769     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9685960     RMS=    0.7995064645E-02
guidesymcheck> mean and sd:         0.3563127052        0.3194603923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4894955611        1.4894955611       -3.3155704503
guidesymcheck> mean and sd:         0.3439343413        0.2903675811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14863 E=    -119.791375429275     steps=  110 RMS= 0.60792E-02 Markov E=    -119.968595961410     t=      912.8
guidesymopt> initial guidesym value for identity orientation=    -20.65644342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76406666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.70465994     iterations=     7 aa      1.03047       -0.866435        -2.68587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82447658     iterations=    14 aa     -1.05198       -0.503547         1.76772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62237840     iterations=     9 aa      1.90195       -0.941976         1.51641    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.70465994     iterations=    12 aa      1.22766        -2.28575         1.23801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05850592     iterations=    16 aa      1.37359        0.461752         2.06179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56488975     iterations=    10 aa     0.127411E-01   -0.257879       -0.933205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35193401     iterations=     9 aa     0.619025         1.45164        0.526828    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.70465994     iterations=    13 aa     0.537552        0.759747        0.296805    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.70465994     iterations=    18 aa     0.986960E-01    0.991957         1.24899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68474803     iterations=     9 aa     -1.78094         1.56343        0.373030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60533177     iterations=    10 aa    -0.353205       -0.488140         2.54098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83754259     iterations=    16 aa    -0.968182        -1.52088         1.83071    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.70465994     iterations=    12 aa      1.02280        0.952383E-02    -1.44750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62237840     iterations=     8 aa     -1.04742        -1.56188       -0.801029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69524904     iterations=    14 aa     -1.37151         1.11989       -0.836097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62237840     iterations=    16 aa      1.01775         1.03746        -1.26181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98836130     iterations=     9 aa    -0.649055       -0.644264        0.378297    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.70465994     iterations=     9 aa     -2.29090       -0.316958       -0.706374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09766873     iterations=    31 aa     -1.21123        0.720900        -2.15291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68306695     iterations=    11 aa      2.45980       -0.225138        0.742101    
guidesymopt> BEST orientation guidesym value     -21.70465994     for aa      1.227658332        -2.285746337         1.238011633     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7913754     RMS=    0.6079152569E-02
guidesymcheck> mean and sd:         0.3610480967        0.3233277307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4918105031        1.4918105031       -3.3766405467
guidesymcheck> mean and sd:         0.3638732378        0.3305155679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.3562838349        1.9365534997       -3.8154228716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14864 E=    -119.773856176150     steps=   66 RMS= 0.75185E-02 Markov E=    -119.791375429275     t=      912.9
guidesymopt> initial guidesym value for identity orientation=    -20.74976646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85951398    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56812268     iterations=    16 aa      1.21562       -0.399704        0.243794E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.88103401     iterations=    12 aa     0.629034        0.684238        0.554961E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73890463     iterations=    13 aa      2.02114       -0.794700         1.63076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74807403     iterations=    14 aa     -1.13062        -1.21760       -0.663131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14245721     iterations=    17 aa     -2.21054       -0.190627         1.16334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85951398     iterations=    20 aa    -0.101536       -0.521523E-01    -1.03667    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.88103401     iterations=    15 aa     0.447306        0.827483        0.514542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73890463     iterations=    17 aa     -1.86399       -0.926019        -1.46543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66678675     iterations=    10 aa     0.263764        0.733341         1.97525    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.88103401     iterations=     8 aa    -0.103410        -2.33110        0.779115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02131845     iterations=     9 aa     -1.54680        -2.45403         1.48351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73890463     iterations=     7 aa      1.93735       -0.115619E-01    -2.42697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15108691     iterations=    11 aa      1.83784        0.885695       -0.305329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14245721     iterations=    17 aa    -0.139459        -1.25734        -1.43000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85951398     iterations=    13 aa      2.21402         2.07643       -0.394006E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15108691     iterations=    11 aa     -1.24041        0.468170        -1.84711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84785697     iterations=    12 aa     0.936039        -2.12530       -0.544854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74807403     iterations=    12 aa      1.46367        0.769042        -1.21093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40778222     iterations=     9 aa     0.271861         2.85567        -1.31212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67174699     iterations=     8 aa    -0.410762       -0.183143       -0.640860    
guidesymopt> BEST orientation guidesym value     -21.88103401     for aa     0.6290335546        0.6842384595        0.5549611989E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7738562     RMS=    0.7518495533E-02
guidesymcheck> mean and sd:         0.3543058065        0.3331615263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4087071272        1.4087071272       -3.1135688298
guidesymcheck> mean and sd:         0.3549982689        0.3324663053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5512926225        1.7751468791       -3.3372580189
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14865 E=    -119.879183139690     steps=   69 RMS= 0.75914E-02 Markov E=    -119.773856176150     t=      912.9
guidesymopt> initial guidesym value for identity orientation=    -20.56886672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05586035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57139345     iterations=    10 aa      1.36082       -0.303560         1.70114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84311820     iterations=    12 aa    -0.975837       -0.669988         2.37678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58048392     iterations=    11 aa     0.718275        -2.74857       -0.524205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51202214     iterations=    14 aa    -0.763241         1.83435        -1.49241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59196199     iterations=    12 aa     -1.60000       -0.355139        -2.60810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58935980     iterations=    18 aa     -1.90592       -0.374418        0.697604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99952796     iterations=    18 aa    -0.380439        -1.27901         1.21890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81356926     iterations=    13 aa    -0.123218       -0.853394        -1.16164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84311820     iterations=    13 aa    -0.582914        0.684204       -0.310207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93936168     iterations=     8 aa    -0.565633        -1.24074        -1.89360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63663753     iterations=     8 aa    -0.114078       -0.155469E-02     3.12307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83979475     iterations=    11 aa      1.02620        0.636232         2.23860    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64675198     iterations=    22 aa    -0.938158         1.00659         2.74334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65339846     iterations=     7 aa    -0.292589        -2.05327         1.85200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04154828     iterations=    28 aa     -1.13787         1.02729        -2.49660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84311820     iterations=    12 aa     0.777430        -2.17429       -0.558936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81356926     iterations=    16 aa    -0.601599       -0.796257        -2.09273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83979475     iterations=     7 aa     0.276679         2.41960        -1.04702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83979475     iterations=     9 aa     0.407876         2.42760        -1.09213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96550225     iterations=     8 aa    -0.937019         2.49196         1.28095    
guidesymopt> BEST orientation guidesym value     -21.64675198     for aa    -0.9381580439         1.006585216         2.743340549     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8791831     RMS=    0.7591402036E-02
guidesymcheck> mean and sd:         0.3749990566        0.3355629751 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5656758491        1.5656758491       -3.1386338463
guidesymcheck> mean and sd:         0.3536545093        0.2831654682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14866 E=    -119.413537094845     steps=  103 RMS= 0.71951E-02 Markov E=    -119.879183139690     t=      913.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14867 E=    -119.218414030158     steps=  114 RMS= 0.62581E-02 Markov E=    -119.879183139690     t=      913.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14868 E=    -119.971333644971     steps=   83 RMS= 0.75991E-02 Markov E=    -119.879183139690     t=      913.2
guidesymopt> initial guidesym value for identity orientation=    -20.60230561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.92691014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55201099     iterations=     8 aa     -1.14217        -1.20846        -1.34405    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.92691014     iterations=    20 aa    -0.576195        -2.19330        0.556022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79529633     iterations=    14 aa    -0.995828       -0.871123        0.713699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62331180     iterations=     9 aa     0.587810         2.06275        -1.44630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79529633     iterations=    11 aa    -0.167366        -1.57350         1.93251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70070938     iterations=    10 aa      2.13864       -0.318050        0.460400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67208922     iterations=    17 aa     -2.31919       -0.537705        -1.33324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70358843     iterations=    14 aa    -0.373086        0.842779        -1.01809    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.92691014     iterations=    40 aa     0.595091        0.718793        0.137784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01775583     iterations=    13 aa      1.33306         1.39634        0.317482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01775583     iterations=    14 aa     -1.19708       -0.327605       -0.530900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67839560     iterations=     8 aa     0.834795         2.73929       -0.415432    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.92691014     iterations=    13 aa    -0.918987        -2.03791        0.377505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00922440     iterations=    11 aa      1.11852       -0.134447E-01     1.65852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76419268     iterations=    12 aa     0.906975         1.05439        -2.40647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00922440     iterations=    12 aa      1.13910        0.583480E-01     1.77043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76419268     iterations=    16 aa     -1.91745        -1.82320        -1.48735    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.92691014     iterations=    15 aa      1.01623       -0.984877        -2.81250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01475129     iterations=    10 aa      2.27571        0.247467       -0.496401    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69527491     iterations=    14 aa      1.00482        -1.79104         1.21673    
guidesymopt> BEST orientation guidesym value     -21.92691014     for aa     -2.385465046        0.7087970991        -1.112346403     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9713336     RMS=    0.7599125791E-02
guidesymcheck> mean and sd:         0.3259049624        0.2992544813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.2815541263        1.2815541263       -3.5155825391
guidesymcheck> mean and sd:         0.3246954413        0.2878059031 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14869 E=    -119.880356568833     steps=  134 RMS= 0.69612E-02 Markov E=    -119.971333644971     t=      913.3
guidesymopt> initial guidesym value for identity orientation=    -20.61144624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.67297483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73440086     iterations=     9 aa     -2.31571       -0.417143         1.40642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83157743     iterations=     7 aa    -0.138602        0.675332E-01     2.34422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44020268     iterations=    10 aa    -0.881568         1.68851        0.951859    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.67297483     iterations=     9 aa     -1.43901        -1.64404        0.109374    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.67297483     iterations=    18 aa    -0.253797         1.11224         1.89229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70375710     iterations=    15 aa     -1.10346        -1.43728         1.72621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36416631     iterations=     6 aa     0.291156E-01     2.61803        0.155258E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67428146     iterations=    11 aa     -1.70172       -0.891823        -1.61494    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.67297483     iterations=    19 aa      1.17796        -2.29627         1.28889    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.67297483     iterations=    12 aa     -1.57866        0.840856         3.25936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56173909     iterations=    15 aa    -0.783943        -1.40384       -0.267474    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.67297483     iterations=    10 aa     -2.34713        0.518595        -1.03277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36416631     iterations=     8 aa     0.328691       -0.456344         1.28294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87993646     iterations=     8 aa     0.621340        0.164380       -0.508085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83157743     iterations=    19 aa     -2.43807         2.09016       -0.154805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56190101     iterations=     8 aa     0.147736        -1.52147         2.28776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75138158     iterations=     9 aa      2.14155        0.283155       -0.727667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44511111     iterations=    17 aa     0.751101         2.65136        0.465368    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56190101     iterations=    11 aa     0.324842         2.26169         1.32245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03258393     iterations=    11 aa     0.286855       -0.869003       -0.677492    
guidesymopt> BEST orientation guidesym value     -21.67297483     for aa     -1.439014689        -1.644041850        0.1093736915     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8803566     RMS=    0.6961184380E-02
guidesymcheck> mean and sd:         0.3299996438        0.2449805242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.0847689765        1.0847689765       -3.4912350385
guidesymcheck> mean and sd:         0.3315338788        0.2530829411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.1536415194        1.5591295824       -2.7067821594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14870 E=    -120.041133045854     steps=  186 RMS= 0.71212E-02 Markov E=    -119.880356568833     t=      913.4
guidesymopt> initial guidesym value for identity orientation=    -20.45040432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25602646    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25602646     iterations=    10 aa     0.994397       -0.124240        -1.64495    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53322969     iterations=    12 aa     -1.15946        0.427774        -1.59592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75169243     iterations=    12 aa     0.413894       -0.935354       -0.563862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61473043     iterations=     8 aa     -1.25300        -2.34043        -1.19241    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25602646     iterations=    23 aa     0.965350        0.142819E-01    -1.39051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61668897     iterations=     9 aa    -0.791909E-01    0.250500        -2.42490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62198926     iterations=     7 aa     0.548054E-01     1.30542        -1.75889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61473043     iterations=    10 aa     0.674054         1.00389        -2.54969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29621188     iterations=    10 aa     0.836598         2.65141         1.25635    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25602646     iterations=     8 aa    -0.390468         1.03317         2.15206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53322969     iterations=     8 aa     -1.00152       -0.436687       -0.241005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78066971     iterations=     7 aa     0.485143       -0.957953         2.38859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21088274     iterations=    17 aa      1.41417       -0.836810         2.52900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65363244     iterations=    10 aa     -1.52528        0.479502       -0.362022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34475912     iterations=    12 aa    -0.518714       -0.319836E-01    0.742558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75169243     iterations=    10 aa     -2.09100        0.679574        0.614023    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25602646     iterations=     9 aa     -2.40316        0.758834        -1.04362    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25602646     iterations=    13 aa    -0.105896         3.50944        -1.23272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63181910     iterations=    15 aa     -1.58724         2.10760         1.45381    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25602646     iterations=    17 aa      3.27922       -0.750435         1.32675    
guidesymopt> BEST orientation guidesym value     -21.25602646     for aa    -0.3904678496         1.033171253         2.152059266     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0411330     RMS=    0.7121238204E-02
guidesymcheck> mean and sd:         0.3789846065        0.2514528099 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.1419518059        1.1419518059       -3.1420024954
      33        1.2622392026        1.2622392026       -3.6756641695
guidesymcheck> suggest replacing atom       33 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14871 E=     -118.9367654209 steps=   68 RMS= 0.69720E-02                               t=      913.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14872 E=     -120.0920623788 steps=  117 RMS= 0.55285E-02                               t=      913.5
guidesymcheck> mean and sd:         0.3716880553        0.2216317122 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.0411330     to     -120.0920624    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14873 E=    -119.996072047332     steps=  107 RMS= 0.62186E-02 Markov E=    -120.092062378803     t=      913.6
guidesymopt> initial guidesym value for identity orientation=    -20.33986357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88944563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42391278     iterations=    10 aa      1.00306         2.90151        0.332672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46394452     iterations=    12 aa    -0.191880       -0.116702         2.89351    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89729906     iterations=    14 aa      1.74130         1.37792       -0.861968E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11807687     iterations=     8 aa      2.05623        -1.98580         1.40846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78410369     iterations=     9 aa     0.681971         1.40260        -2.31113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88957419     iterations=     8 aa     0.803960       -0.329775        0.586875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37190804     iterations=    12 aa     0.570300        -1.36943        0.763923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09205047     iterations=    10 aa     0.426819         1.03798       -0.964892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89729906     iterations=    13 aa      2.33039        0.969284E-01   -0.752059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88944563     iterations=    16 aa    -0.536684        -1.04774        -2.07900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34592178     iterations=    16 aa    -0.508163        0.332791       -0.601352    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11807687     iterations=    15 aa      1.01679       -0.740282        -2.50360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42391278     iterations=    48 aa      1.12388         2.84746        0.327857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70919239     iterations=    10 aa      1.35909       -0.770748       -0.775367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88944563     iterations=     8 aa     -1.97937         1.02634        0.469995    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11807687     iterations=     6 aa     0.291579        0.909325        0.942721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29283955     iterations=     7 aa     0.130157         1.54477        0.522234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46394452     iterations=    14 aa     -3.22257       -0.132483       -0.201494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88944563     iterations=    12 aa    -0.313575         2.23180       -0.589101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88944563     iterations=     8 aa    -0.262735        -1.05625        -1.67321    
guidesymopt> BEST orientation guidesym value     -21.11807687     for aa     0.2915787499        0.9093247745        0.9427207739     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9960720     RMS=    0.6218609608E-02
guidesymcheck> mean and sd:         0.3947488598        0.2687396110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2047741311        1.2047741311       -2.8273709242
guidesymcheck> mean and sd:         0.3847314085        0.2703421683 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14874 E=    -120.141586481068     steps=   75 RMS= 0.58442E-02 Markov E=    -119.996072047332     t=      913.7
guidesymopt> initial guidesym value for identity orientation=    -20.14701277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28566977    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48095370     iterations=     9 aa     -1.24311       -0.587931       -0.254910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26021317     iterations=    15 aa    -0.400327        0.451230        -1.11353    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28566977     iterations=    12 aa      1.61171        -2.16848         1.32590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38836372     iterations=    19 aa     -1.16357       -0.347940       -0.208091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74787507     iterations=    25 aa      1.32349         2.21752       -0.954174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50729600     iterations=    13 aa      1.68437        0.793770        0.382374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50729600     iterations=     8 aa     -1.06068       -0.826679        0.844813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73463118     iterations=     7 aa     0.773376         1.37258        -2.39931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12958568     iterations=     7 aa      2.12192         1.89686       -0.245491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34672293     iterations=     8 aa    -0.355296         1.51884        0.923648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77446872     iterations=    20 aa     0.519181        0.911883        -2.11742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51594591     iterations=    12 aa     -1.33299        0.135402         1.60326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92800132     iterations=     5 aa    -0.643739        0.327404         2.06232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81909912     iterations=    26 aa     0.912485        0.156181         1.54380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33051764     iterations=    12 aa      2.82648       -0.866001        0.101457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51594591     iterations=    14 aa      2.21380       -0.334552E-01     1.24874    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21213475     iterations=     6 aa    -0.816536       -0.190954         1.15838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26080817     iterations=     9 aa    -0.250493E-01    -1.42086       -0.596187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73675859     iterations=    11 aa     0.703609         2.06136        0.669333    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28566977     iterations=    12 aa     0.422405        0.834923        0.583116    
guidesymopt> BEST orientation guidesym value     -21.28566977     for aa      1.068042443       -0.3719559699        -2.054539107     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1415865     RMS=    0.5844157982E-02
guidesymcheck> mean and sd:         0.3923560367        0.2593295941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2069420357        1.2069420357       -3.2324540891
guidesymcheck> mean and sd:         0.4031458919        0.2922473513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14875 E=    -119.575748742645     steps=   94 RMS= 0.62426E-02 Markov E=    -120.141586481068     t=      913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14876 E=    -119.316103498708     steps=  120 RMS= 0.65097E-02 Markov E=    -120.141586481068     t=      913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14877 E=    -120.030080737788     steps=  121 RMS= 0.48442E-02 Markov E=    -120.141586481068     t=      913.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14878 E=    -120.092055362686     steps=  145 RMS= 0.68684E-02 Markov E=    -120.141586481068     t=      914.0
guidesymopt> initial guidesym value for identity orientation=    -20.56143583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38903902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96337117     iterations=    12 aa     0.390787         2.21178        0.654972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38779506     iterations=     8 aa      1.90629       -0.710538         1.79999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67781429     iterations=    11 aa    -0.646278E-02   -0.929527        -1.76113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00811764     iterations=    21 aa     0.535736        -2.14008       -0.768333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65988590     iterations=     7 aa      2.83628        0.261168       -0.314767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96337117     iterations=    17 aa      2.04454        0.836293       -0.481021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74995739     iterations=    13 aa     0.239897        -1.01797       -0.851153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65988590     iterations=     7 aa    -0.253646         2.88337        0.403093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74995739     iterations=    15 aa     0.265278        -1.00767       -0.804057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67781429     iterations=    20 aa     -1.05955         2.13603       -0.460500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61088577     iterations=     8 aa     -2.15105         2.31317        0.789431E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30030762     iterations=     9 aa      1.48297         1.92570       -0.388591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96337117     iterations=     9 aa    -0.726166       -0.649926       -0.151349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00811764     iterations=    14 aa     -1.01182        0.310182        0.672549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73098699     iterations=    14 aa      1.69216         1.87484        -1.20424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40557561     iterations=    10 aa     0.778510        -1.71072         1.06059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83493503     iterations=    16 aa     0.661405        0.121191       -0.375558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96337117     iterations=    16 aa      2.14419        0.621052       -0.597650    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30030762     iterations=    11 aa    -0.854863       -0.261206        -1.96194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53672452     iterations=    13 aa      1.49208       -0.106964E-01   -0.355135E-01
guidesymopt> BEST orientation guidesym value     -21.38903902     for aa      1.003966015       -0.2087430832        -1.718187280     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0920554     RMS=    0.6868352767E-02
guidesymcheck> mean and sd:         0.4019970688        0.2934523356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4025445420        1.4025445420       -3.5990949071
guidesymcheck> mean and sd:         0.4052050546        0.2912603435 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3730764967        1.3978053153       -3.2086536664
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14879 E=    -120.285839493986     steps=   75 RMS= 0.79491E-02 Markov E=    -120.092055362686     t=      914.1
guidesymopt> initial guidesym value for identity orientation=    -20.62121487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18624031    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52483905     iterations=     6 aa     0.108168E-01     1.63425        -2.16370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58370455     iterations=     8 aa      1.48025        -1.25703        0.436837    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18624031     iterations=    11 aa    -0.161153         1.04625         1.81890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87588778     iterations=    11 aa     0.903855        -2.06813       -0.592708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48063048     iterations=    11 aa    -0.847685         1.65523        -2.07565    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18624031     iterations=    22 aa    -0.566011        -2.24456        0.623097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87588778     iterations=    12 aa     -1.03727       -0.404261         1.81530    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18624031     iterations=    13 aa    -0.944774        -2.06857        0.436217    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18624031     iterations=    13 aa     -1.80311        -1.32839       -0.110118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00875712     iterations=    10 aa      1.95755         1.00658       -0.385186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00875712     iterations=    12 aa     0.434804E-01     2.29974        0.811257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51485248     iterations=    13 aa     0.495217E-01   -0.423476         1.95053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58213998     iterations=    16 aa     0.300602       -0.753559         1.14893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42085168     iterations=     9 aa      1.99580        0.355205        -1.97304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62851807     iterations=    14 aa     0.258382E-01   -0.161893E-01    -2.05233    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18624031     iterations=    12 aa    -0.547664         1.06760         2.38591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62851807     iterations=    10 aa     0.245975        -3.12209        0.368412E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00875712     iterations=    23 aa     0.605127         2.14383        0.540655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20446069     iterations=     9 aa     0.709194       -0.994813         1.51281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00875712     iterations=    12 aa     -1.05286       -0.733252E-01    -1.36400    
guidesymopt> BEST orientation guidesym value     -21.18624031     for aa    -0.1611527668         1.046254492         1.818897034     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2858395     RMS=    0.7949133797E-02
guidesymcheck> mean and sd:         0.4137152918        0.2878614448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3060924661        1.3060924661       -3.7251353035
guidesymcheck> mean and sd:         0.4246649290        0.3112960711 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5833307348        2.0595432880       -3.8851449020
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14880 E=    -120.145704747532     steps=   69 RMS= 0.61064E-02 Markov E=    -120.285839493986     t=      914.2
guidesymopt> initial guidesym value for identity orientation=    -20.42101075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00623878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00623878     iterations=     8 aa     0.189751       -0.923723        -1.31602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93828514     iterations=    10 aa     0.727820         2.06239        0.479135    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25308925     iterations=    23 aa     0.359387        0.878258        0.783631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93828514     iterations=    17 aa      2.21834        0.357347       -0.743436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53811527     iterations=     7 aa     -1.04788        -1.83788         1.40998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93828514     iterations=    19 aa    -0.852413       -0.531199       -0.473322    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25308925     iterations=    10 aa    -0.562803         1.07644         2.35023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78422230     iterations=     7 aa    -0.981447       -0.751881         2.25916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49140718     iterations=    21 aa    -0.167414E-01    -1.59299       -0.335446E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25308925     iterations=    12 aa     0.969082        0.141786        -1.13551    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25308925     iterations=    12 aa     0.641657        0.663220        0.788639E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25308925     iterations=    11 aa    -0.420281        -2.26978        0.674353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50662715     iterations=     6 aa     -1.85143       -0.658139        -2.24533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40899750     iterations=    13 aa     -3.21729       -0.911756       -0.936353E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76365802     iterations=     8 aa     -1.41469        0.166413        -1.14086    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25308925     iterations=    11 aa    -0.190878         1.06314         1.81563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46428137     iterations=    14 aa     0.397737        -2.08164        0.428915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38276018     iterations=    13 aa    -0.896957        0.871622        -1.82947    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25308925     iterations=    11 aa     0.956729        -1.03370        -2.83355    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25308925     iterations=    18 aa      1.04727       -0.604387        -2.33256    
guidesymopt> BEST orientation guidesym value     -21.25308925     for aa     0.9690823574        0.1417862209        -1.135513708     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.1457047     RMS=    0.6106352511E-02
guidesymcheck> mean and sd:         0.4094549317        0.2860807799 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3901127352        0.2514025979 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14881 E=    -120.192382717199     steps=  129 RMS= 0.53452E-02 Markov E=    -120.145704747532     t=      914.3
guidesymopt> initial guidesym value for identity orientation=    -20.21756917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68768217    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77466305     iterations=     9 aa     0.131824         2.50920       -0.824357    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99571490     iterations=    29 aa     0.996620       -0.111131        -1.57931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77466305     iterations=     8 aa      1.30703         2.40314        -1.12484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53356822     iterations=    10 aa     -1.07167        0.400473E-03   -0.421987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18534270     iterations=    13 aa     -2.72418       -0.717007        0.292827    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99571490     iterations=    23 aa    -0.614643        -2.23686        0.590088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77466305     iterations=    13 aa     0.856769        0.783116         2.73130    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99571490     iterations=     8 aa     0.207770        0.923030         1.12958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77573464     iterations=    16 aa      2.43353        0.193598         1.03609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44656910     iterations=     9 aa      1.26892         1.17623       -0.328095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41727207     iterations=    14 aa     -2.11049         1.36815        0.801286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66337218     iterations=    23 aa     0.470258         1.86686         1.86798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59981871     iterations=    11 aa      1.02163        -1.00564        -1.21279    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02183971     iterations=    11 aa    -0.562103         2.37847         1.10440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99571490     iterations=    16 aa      1.00158       -0.618979        -2.36930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99571490     iterations=    23 aa    -0.610370         1.04658         2.47589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99571490     iterations=    14 aa      3.25933       -0.823358         1.34327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77466305     iterations=    17 aa     -2.47864       -0.213224        0.770767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60023677     iterations=    16 aa     0.678222        -2.81438         2.18518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93744703     iterations=    17 aa     0.226290         2.01120         1.05789    
guidesymopt> BEST orientation guidesym value     -21.02183971     for aa    -0.5621026448         2.378468996         1.104403070     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1923827     RMS=    0.5345189071E-02
guidesymcheck> mean and sd:         0.4367547887        0.3201081326 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7322557354        1.7322557354       -2.8950075568
guidesymcheck> mean and sd:         0.4476964232        0.3479284398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5114505295        2.2913813211       -3.8212580156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14882 E=    -120.140795048568     steps=   69 RMS= 0.61319E-02 Markov E=    -120.192382717199     t=      914.3
guidesymopt> initial guidesym value for identity orientation=    -19.89651927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43577559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02230215     iterations=     9 aa      1.56055       -0.577847         1.64169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01431049     iterations=    11 aa     0.507974        -1.91322        0.553196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14671585     iterations=    10 aa      1.32527        -1.08185       -0.828089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27616997     iterations=     8 aa    -0.558015E-01    0.594188         1.08246    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55425811     iterations=    15 aa     0.326894         1.33428        -1.97948    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43577559     iterations=    11 aa    -0.394617        0.908764        -1.36272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27301900     iterations=    11 aa     -1.03957         1.86412        -1.45111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25951383     iterations=    10 aa     -1.79645        -1.06234       -0.685770E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27616997     iterations=    12 aa      2.54084        -1.54299        0.863284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13211406     iterations=    11 aa      1.71632        0.889712        -1.29284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27278612     iterations=     8 aa      2.66561       -0.593247       -0.493066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02429201     iterations=    12 aa    -0.265100       -0.185439E-01    0.591054E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46367542     iterations=    23 aa    -0.742424        -3.21177         1.18140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15116916     iterations=    10 aa      1.26828        -2.68802        0.848208E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88302745     iterations=    12 aa     0.560498        -1.10522         2.29846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55425811     iterations=    11 aa    -0.599463        -2.26790        -1.34798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15116916     iterations=    12 aa      1.41814        -2.61551        0.988110E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27301900     iterations=    17 aa     -1.07764         1.82606        -1.42309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46367542     iterations=     9 aa     0.978522         2.50781        -1.02980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02467605     iterations=    13 aa    -0.220248        -2.12117       -0.349114    
guidesymopt> BEST orientation guidesym value     -20.88302745     for aa     0.5604983506        -1.105220755         2.298457734     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1407950     RMS=    0.6131936942E-02
guidesymcheck> mean and sd:         0.4410654758        0.3483176648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7795037486        1.7795037486       -3.6215672792
guidesymcheck> mean and sd:         0.4431629637        0.3517544444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.0513135629        2.7801412513       -2.6634086635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14883 E=    -120.058190507327     steps=   97 RMS= 0.67691E-02 Markov E=    -120.140795048568     t=      914.4
guidesymopt> initial guidesym value for identity orientation=    -19.91916314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58551788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29480884     iterations=    36 aa    -0.476192         1.12748         2.02922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08218685     iterations=    21 aa     -1.57326        0.221202       -0.512170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54654923     iterations=    11 aa    -0.274045        -1.18404        -2.20416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15402752     iterations=    12 aa    -0.979398        -1.27473       -0.588281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54654923     iterations=    15 aa     0.338687       -0.963401        -1.19786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00234522     iterations=    12 aa      1.59372        -1.71619        -1.26841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98973369     iterations=     9 aa      2.03851        0.413786         2.08761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54654923     iterations=    14 aa     0.503002         1.65673         3.21087    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58551788     iterations=    11 aa    -0.838210        0.531035        -2.51742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08876151     iterations=    13 aa     -1.19848        -1.08899         1.01698    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74137723     iterations=     8 aa     0.499261        -2.13917       -0.718511    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76375531     iterations=    17 aa     0.120025        -1.05885         1.27481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54654923     iterations=    10 aa     -1.74294         1.32234       -0.773305E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00234522     iterations=     7 aa    -0.130349         2.50006         1.48524    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76375531     iterations=    14 aa     -1.24317        0.769087        -2.71712    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76375531     iterations=    15 aa      1.05781       -0.907148         2.57188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58551788     iterations=    17 aa    -0.479405       -0.554741        0.163499    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76375531     iterations=     9 aa     0.262535         2.18885        0.533230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24476074     iterations=    13 aa     0.135454E-01   -0.707290        -1.86478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29480884     iterations=    10 aa      2.84331        -1.17371         1.58210    
guidesymopt> BEST orientation guidesym value     -20.76375531     for aa     0.1200254593        -1.058845441         1.274812226     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0581905     RMS=    0.6769050296E-02
guidesymcheck> mean and sd:         0.4404073143        0.3848533579 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.6296471977        1.6296471977       -3.1780407274
      33        1.7583157419        1.7583157419       -3.6441280279
guidesymcheck> suggest replacing atom       33 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14884 E=     -119.5551678629 steps=   71 RMS= 0.69718E-02                               t=      914.5
guidesymcheck> suggest replacing atom       24 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14885 E=     -120.1136968133 steps=   63 RMS= 0.75576E-02                               t=      914.5
guidesymcheck> mean and sd:         0.4487833272        0.3948333470 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.7583157419        3.5166314838       -3.6265656921
       6        1.7661887769        2.1455290813       -3.4807903027
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14886 E=     -119.0337871689 steps=   64 RMS= 0.49542E-02                               t=      914.6
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      14887 E=     -120.5583525320 steps=  116 RMS= 0.71989E-02                               t=      914.7
guidesymcheck> new minimum improves the energy from     -120.0581905     to     -120.5583525    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14888 E=    -119.590415584879     steps=  102 RMS= 0.64320E-02 Markov E=    -120.558352532010     t=      914.7
guidesymopt> initial guidesym value for identity orientation=    -20.44139364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54107899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12531816     iterations=     9 aa      1.62936         1.57359         2.24895    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17860503     iterations=    11 aa     0.290677        -1.23099         1.94231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20397092     iterations=    14 aa     -1.49608        -1.19661        -1.50529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12531816     iterations=    11 aa      1.04931        -1.17770       -0.692212E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46889004     iterations=    12 aa     -1.36462       -0.816408        -1.47567    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17860503     iterations=    40 aa     -3.34666        0.693945         1.56651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12531816     iterations=    12 aa    -0.139827         1.65135        -1.00656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12192648     iterations=     7 aa     -2.85439        0.296910E-01    -1.09895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27526824     iterations=    16 aa      1.05619         1.98059         1.04397    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17860503     iterations=    21 aa     -1.39759         2.19461         1.48657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50743418     iterations=    15 aa     -2.31208         1.06110        -1.20296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10504319     iterations=     9 aa      1.56824         1.09660        0.904193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48289454     iterations=     8 aa     0.563797        0.648747         2.91189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81017993     iterations=    10 aa     0.993960E-02    -1.11373        -1.53823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81017993     iterations=    12 aa    -0.627475         2.13149       -0.650227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75267042     iterations=     9 aa     0.114716E-01     1.11637        -1.80623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43648152     iterations=    11 aa     0.211350       -0.566839E-02    -3.00968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46889004     iterations=    11 aa     -1.61424         1.18695         1.48586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75267042     iterations=     9 aa    -0.918472       -0.930203         2.48500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25479180     iterations=     8 aa     -1.63895        0.678915         2.49367    
guidesymopt> BEST orientation guidesym value     -21.17860503     for aa     0.2906769058        -1.230985571         1.942306646     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5583525     RMS=    0.6432002389E-02
guidesymcheck> mean and sd:         0.3960085882        0.2930091013 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4119776705        0.3083718520 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14889 E=    -120.068465534216     steps=   72 RMS= 0.70900E-02 Markov E=    -120.558352532010     t=      914.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14890 E=    -119.915409173390     steps=  105 RMS= 0.66410E-02 Markov E=    -120.558352532010     t=      914.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14891 E=    -120.550662465427     steps=   73 RMS= 0.64888E-02 Markov E=    -120.558352532010     t=      914.9
guidesymopt> initial guidesym value for identity orientation=    -20.22083842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53261450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13953527     iterations=     6 aa     0.472887         1.32002        -1.37186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44319489     iterations=     9 aa      1.42451       -0.496523        -2.08140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36218122     iterations=    13 aa      2.93829        -1.11511       -0.161647    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59175164     iterations=    16 aa      1.86944       -0.907670        0.406516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34941543     iterations=     8 aa     0.646084        0.896605E-01     1.55810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89945979     iterations=     8 aa     0.658668         1.73239        -1.28771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24824347     iterations=     7 aa     -1.55196        0.881786         1.27488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52577416     iterations=    12 aa    -0.757516        -2.09310        0.413873    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18856539     iterations=    12 aa     -1.15689        0.461554        -1.95600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53261450     iterations=     8 aa     0.688662        0.555771        0.173084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35453399     iterations=    13 aa    -0.522026        -1.38395       -0.390579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89945979     iterations=     8 aa     -1.30352         1.09327        0.538772    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18856539     iterations=     9 aa    -0.386247E-01    -1.14454         1.48466    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18856539     iterations=    13 aa     0.589107        -1.22157         2.31428    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18856539     iterations=    12 aa     0.431765         2.17099        0.768199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63135295     iterations=    13 aa      2.27642        0.680890        0.945718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36218122     iterations=    11 aa     0.331420E-01   -0.104635         1.23410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59175164     iterations=    16 aa     0.293907         1.24770        -1.80600    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18856539     iterations=    25 aa      1.74668         1.19274       -0.137008    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18856539     iterations=    17 aa      1.41832         1.56958        0.145709    
guidesymopt> BEST orientation guidesym value     -21.18856539     for aa      1.418315756         1.569582395        0.1457093420     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5506625     RMS=    0.6488831848E-02
guidesymcheck> mean and sd:         0.4082878436        0.3239455585 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4435833365        0.3979906019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7840021307        2.2562586649       -3.3525206913
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14892 E=    -120.818838631395     steps=   88 RMS= 0.79749E-02 Markov E=    -120.550662465427     t=      915.0
guidesymopt> initial guidesym value for identity orientation=    -20.28203279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36790663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41968685     iterations=     8 aa     0.697738        -1.95204       -0.560233    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54926583     iterations=    11 aa     -2.28969       -0.297221        0.893665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45045626     iterations=    16 aa     0.297852        0.995750         1.13168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11580475     iterations=    11 aa     0.308228         2.20928        0.795931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36790663     iterations=    12 aa      1.24735         2.77480       -0.591375E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11580475     iterations=    12 aa      2.26897       -0.159232       -0.925167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36790663     iterations=     9 aa      2.97976        0.866635       -0.155882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94684391     iterations=    23 aa     -1.05995        -2.12535         1.49308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16682112     iterations=     7 aa    -0.783965E-01    -1.41194        0.731662E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30650509     iterations=    10 aa     0.212913         1.97599         1.43791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02739999     iterations=     7 aa     -1.56918        0.636056         2.37244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54926583     iterations=    11 aa     -2.20105        0.314122        0.608643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07460694     iterations=     7 aa     -1.49619        0.537514        0.208748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09226735     iterations=     7 aa      1.78367       -0.500296         1.69204    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11580475     iterations=    12 aa     -1.13512        0.104845        -1.50659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41968685     iterations=     8 aa     -1.35705        -2.09633        -1.52480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19846811     iterations=    12 aa    -0.731508       -0.911536        -2.02415    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11580475     iterations=    13 aa     0.962710        -1.14902         2.67195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15211557     iterations=     8 aa     -1.48709        -2.50434        0.126499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45045626     iterations=    12 aa     -2.16066         1.25972        -1.23622    
guidesymopt> BEST orientation guidesym value     -21.11580475     for aa     0.3082280485         2.209278270        0.7959307506     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8188386     RMS=    0.7974904687E-02
guidesymcheck> mean and sd:         0.4129489651        0.3139812625 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4127259327        0.3192416074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4916948319        2.0465927812       -3.4328721572
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14893 E=    -119.994643816152     steps=   82 RMS= 0.74561E-02 Markov E=    -120.818838631395     t=      915.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14894 E=    -120.401304915250     steps=   59 RMS= 0.66880E-02 Markov E=    -120.818838631395     t=      915.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14895 E=    -120.287794780807     steps=   83 RMS= 0.77673E-02 Markov E=    -120.818838631395     t=      915.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14896 E=    -120.782224315383     steps=   88 RMS= 0.57717E-02 Markov E=    -120.818838631395     t=      915.2
guidesymopt> initial guidesym value for identity orientation=    -20.26360651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52610978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64858517     iterations=    24 aa      1.07858       -0.283691        -1.80578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52745414     iterations=    22 aa      1.61368        -1.41918        0.107271E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23664233     iterations=    11 aa    -0.912168        0.650702        -1.58512    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64858517     iterations=    11 aa     0.199340        0.997271         1.17820    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10026880     iterations=    19 aa      1.06619        -1.13427         2.73457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97420749     iterations=    14 aa     -1.64324       -0.260522        -1.71678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07648992     iterations=     8 aa      1.18702       -0.158375         2.95699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19334109     iterations=    15 aa     -2.86771        0.633626       -0.295648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52610978     iterations=     7 aa     -2.08019        0.545725        0.573508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07648992     iterations=     7 aa     -2.16056         1.51968        0.961030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64858517     iterations=    26 aa     0.798699        0.526159       -0.276763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52610978     iterations=    18 aa     -1.89310        0.942069        0.332296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52610978     iterations=    24 aa     0.220596        -1.08961        -1.14219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52525886     iterations=    28 aa    -0.146107         1.15810        -1.19937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38835742     iterations=     7 aa     -1.49736       -0.981101E-02   -0.654628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36535184     iterations=     8 aa    -0.321358        -1.90910         2.08318    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10026880     iterations=    26 aa      2.19591        0.213434       -0.764759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19938622     iterations=    14 aa      1.14826        -1.21984         1.13979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48882934     iterations=     8 aa      2.09530        -1.57980         1.74188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52745414     iterations=    10 aa    -0.419584E-01     1.09801        -1.45843    
guidesymopt> BEST orientation guidesym value     -21.10026880     for aa      1.066193951        -1.134270233         2.734572696     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7822243     RMS=    0.5771705083E-02
guidesymcheck> mean and sd:         0.4548289799        0.4579726872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        3.0189766813        3.0189766813       -3.5639720944
guidesymcheck> mean and sd:         0.4598326549        0.4435099227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.6042710504        5.6232477318       -3.5639720944
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14897 E=    -120.216522236208     steps=  146 RMS= 0.70853E-02 Markov E=    -120.782224315383     t=      915.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14898 E=    -120.380334941812     steps=  145 RMS= 0.69157E-02 Markov E=    -120.782224315383     t=      915.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14899 E=    -119.332079516196     steps=   74 RMS= 0.70592E-02 Markov E=    -120.782224315383     t=      915.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14900 E=    -118.901776694066     steps=   91 RMS= 0.71720E-02 Markov E=    -120.782224315383     t=      915.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14901 E=    -120.367314246174     steps=   90 RMS= 0.78555E-02 Markov E=    -120.782224315383     t=      915.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14902 E=    -120.042940177148     steps=   91 RMS= 0.76835E-02 Markov E=    -120.782224315383     t=      915.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14903 E=    -120.697997047820     steps=   81 RMS= 0.77428E-02 Markov E=    -120.782224315383     t=      915.6
guidesymopt> initial guidesym value for identity orientation=    -20.26870188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74509872    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63911524     iterations=    15 aa    -0.334595        -2.40363        -1.03160    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74509872     iterations=    14 aa    -0.280519E-01     1.02945         2.10997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28226544     iterations=    15 aa     0.247485        0.428111E-01   -0.799875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07027260     iterations=     8 aa    -0.222931        -1.43173        -2.81758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15800738     iterations=     8 aa     -1.51165        -1.24373        -1.87008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08223466     iterations=    14 aa     -1.29515        -1.48589         1.06341    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74402498     iterations=    13 aa     0.945956       -0.491327        -2.00104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43870669     iterations=     8 aa    -0.209624         2.96929        0.284728E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74402498     iterations=    18 aa     0.418828        0.812637        0.914159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35015818     iterations=    10 aa    -0.423490        -1.35648       -0.467660    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74509872     iterations=    13 aa     0.612094E-01    0.994568         1.94920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15800738     iterations=     8 aa      1.69952         1.12850        -1.99083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41219407     iterations=    27 aa    -0.940915       -0.813896E-01    0.991271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35015818     iterations=     9 aa     -2.02038        0.219191E-01    -2.38679    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74509872     iterations=    14 aa     0.737451        0.387341        0.377117E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35015818     iterations=     9 aa     -2.07236        0.623965         1.76461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30544234     iterations=     6 aa     0.360160       -0.664953       -0.303294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74509872     iterations=    19 aa     0.681482       -0.943493        -2.59674    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12928763     iterations=    22 aa     -1.15065        0.243252        -1.77358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74509872     iterations=    11 aa     0.593417        0.605292        0.624031    
guidesymopt> BEST orientation guidesym value     -21.12928763     for aa     -1.150648765        0.2432519334        -1.773575311     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6979970     RMS=    0.7742814647E-02
guidesymcheck> mean and sd:         0.4194561764        0.3300161381 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5859336439        1.5859336439       -3.3738297024
guidesymcheck> mean and sd:         0.4239064819        0.3340803124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14904 E=    -120.662601579747     steps=   66 RMS= 0.71085E-02 Markov E=    -120.697997047820     t=      915.7
guidesymopt> initial guidesym value for identity orientation=    -20.26469423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75011698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15806957     iterations=     9 aa    -0.698504       -0.198576         1.32843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46856069     iterations=    14 aa     -2.18084       -0.960973E-01    -1.04568    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19494120     iterations=    15 aa      1.11335         1.83038        0.289723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46856069     iterations=     7 aa    -0.696953E-01    -2.10416        0.799808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45855746     iterations=    10 aa     -1.39132        0.558393       -0.722928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46856069     iterations=    10 aa      1.12838        -2.06127         1.37819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46124724     iterations=    14 aa     0.393234        -3.27385       -0.773666E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75011698     iterations=    16 aa     -2.20957       -0.623429       -0.348535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09148576     iterations=    13 aa     0.796953       -0.378333       -0.821803E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13719661     iterations=    18 aa    -0.336755         1.54388       -0.330429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39383969     iterations=    10 aa      2.23409         1.42779       -0.791942E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45855746     iterations=    14 aa     -1.14959        -1.04783         1.08957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75011698     iterations=    16 aa     0.446780        0.778488        0.826148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09098653     iterations=     9 aa      1.09305        0.564622E-01    0.708802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35203981     iterations=     8 aa     0.344432       -0.735250         1.04279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58053387     iterations=    19 aa    -0.602691        0.873706       -0.180888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39383969     iterations=    13 aa    -0.300013       -0.400054        0.679288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09997090     iterations=    10 aa    -0.253247         1.79859        -1.39307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41832871     iterations=    10 aa     0.175899         1.18758        -2.34989    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19494120     iterations=     8 aa     -1.56596         2.11758         1.44656    
guidesymopt> BEST orientation guidesym value     -21.19494120     for aa     -1.565961190         2.117575234         1.446563101     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6626016     RMS=    0.7108480191E-02
guidesymcheck> mean and sd:         0.4121557054        0.3340355548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4032722979        0.3191711386 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4799220501        1.7597427625       -3.3719831798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14905 E=    -120.447157632732     steps=  132 RMS= 0.78049E-02 Markov E=    -120.662601579747     t=      915.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14906 E=    -120.134391629316     steps=  126 RMS= 0.76069E-02 Markov E=    -120.662601579747     t=      915.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14907 E=    -120.746003312537     steps=   90 RMS= 0.69242E-02 Markov E=    -120.662601579747     t=      915.9
guidesymopt> initial guidesym value for identity orientation=    -20.03766952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19823610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38403389     iterations=    14 aa    -0.144389E-01    -1.07460        -1.42492    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19823610     iterations=    16 aa     -1.40228         2.19470         1.38851    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19823610     iterations=    23 aa     0.969622E-01    -1.12496         1.61064    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35946216     iterations=     8 aa    -0.246283         1.18603       -0.878794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45201178     iterations=    14 aa     -2.53406       -0.817117E-01     2.24882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38403389     iterations=     7 aa     -2.21148        0.425437        0.688217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74635476     iterations=    11 aa      1.06013       -0.127839        -1.48756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38403389     iterations=    12 aa    -0.585790        -1.11402        -2.25139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83752997     iterations=     9 aa     -2.36404       -0.289162        0.239813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50416784     iterations=    10 aa      1.16344        0.560589       -0.600226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74635476     iterations=    13 aa     -1.57226        -1.51216        0.827137E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41328582     iterations=    16 aa    -0.665020        0.684709       -0.175986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41328582     iterations=     8 aa     0.492672         1.14074        -2.30151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41673188     iterations=    11 aa    -0.423250         1.94277        -2.10289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02585448     iterations=    12 aa     -1.11421       -0.671114         1.70405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35946216     iterations=    10 aa     0.383975         1.30163        -1.72044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07763313     iterations=    14 aa    -0.411657         1.02617        0.215469    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19823610     iterations=    12 aa      2.02264        0.811469       -0.447445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74635476     iterations=     9 aa     -1.27698        -1.78547        0.290735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83752997     iterations=    15 aa     -1.47784        -2.17734        0.955935    
guidesymopt> BEST orientation guidesym value     -21.19823610     for aa      2.022639140        0.8114690952       -0.4474448249     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7460033     RMS=    0.6924236795E-02
guidesymcheck> mean and sd:         0.4186698037        0.3196280471 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4199037751        0.3241834783 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14908 E=    -120.486483851043     steps=  124 RMS= 0.73293E-02 Markov E=    -120.746003312537     t=      916.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14909 E=    -120.744987631243     steps=  100 RMS= 0.75818E-02 Markov E=    -120.746003312537     t=      916.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14910 E=    -120.676533041543     steps=   70 RMS= 0.73512E-02 Markov E=    -120.744987631243     t=      916.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14911 E=    -120.224444794169     steps=   78 RMS= 0.68979E-02 Markov E=    -120.744987631243     t=      916.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14912 E=    -120.418760498512     steps=   80 RMS= 0.69709E-02 Markov E=    -120.744987631243     t=      916.2
guidesymopt> initial guidesym value for identity orientation=    -20.45370143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81884340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81884340     iterations=    10 aa      1.96058       -0.650530        0.703052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50567071     iterations=    11 aa      2.06679        0.739807         2.23864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71407336     iterations=     8 aa     -2.05021        0.709701         1.84565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43663153     iterations=     8 aa      2.21755         1.37932       -0.940338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61118546     iterations=    12 aa      1.88911       -0.249784       -0.740199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64859524     iterations=     9 aa    -0.447530E-01   -0.202436       -0.306975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44062828     iterations=     6 aa     -2.10447        -2.28485       -0.249853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33592916     iterations=    12 aa      1.18373        0.307258        0.394551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06755082     iterations=    14 aa     0.907504        -1.12346         2.57701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96586397     iterations=    10 aa    -0.738344        0.686396       -0.313769E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43663153     iterations=     8 aa     0.274816E-01   -0.778245       -0.403042E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27960772     iterations=    14 aa    -0.631416         1.44810       -0.732982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44201449     iterations=     7 aa    -0.384743        -2.88126       -0.683156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71407336     iterations=     7 aa      1.45113       -0.919903         1.76818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96513160     iterations=    18 aa      1.03244       -0.566697        -2.18889    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95384685     iterations=    11 aa     0.166572         1.08067         1.01841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53773804     iterations=    10 aa     -1.84540       -0.251068         2.10736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61118546     iterations=    11 aa     -1.08974         2.29250         1.93307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74298958     iterations=    15 aa    -0.834327        0.455435         1.32757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95384685     iterations=    10 aa     0.851384        0.613536       -0.418002    
guidesymopt> BEST orientation guidesym value     -21.06755082     for aa     0.9075036924        -1.123462936         2.577005071     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4187605     RMS=    0.6970889451E-02
guidesymcheck> mean and sd:         0.4692360246        0.3072640349 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4428362131        0.2709653483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3032255848        1.4888573727       -3.2521439038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14913 E=    -119.545491740022     steps=  124 RMS= 0.71350E-02 Markov E=    -120.418760498512     t=      916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14914 E=    -119.824389002086     steps=   84 RMS= 0.55877E-02 Markov E=    -120.418760498512     t=      916.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14915 E=    -119.046109125387     steps=   95 RMS= 0.74756E-02 Markov E=    -120.418760498512     t=      916.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14916 E=    -119.249691904400     steps=  108 RMS= 0.71808E-02 Markov E=    -120.418760498512     t=      916.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14917 E=    -119.272102525390     steps=  208 RMS= 0.78819E-02 Markov E=    -120.418760498512     t=      916.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14918 E=    -119.621766279022     steps=  134 RMS= 0.76443E-02 Markov E=    -120.418760498512     t=      916.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14919 E=    -117.886137814030     steps=  138 RMS= 0.75004E-02 Markov E=    -120.418760498512     t=      916.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14920 E=    -120.902748805470     steps=  172 RMS= 0.63556E-02 Markov E=    -120.418760498512     t=      916.9
guidesymopt> initial guidesym value for identity orientation=    -20.05513160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71667298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28794959     iterations=    10 aa     0.182980       -0.787674        -1.08175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39270966     iterations=    10 aa     -1.97276        0.220993        -1.54861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68602813     iterations=    15 aa    -0.609639        -2.13084        0.508718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09738954     iterations=     9 aa     -2.05729        0.662345        0.927018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31862011     iterations=    10 aa    -0.789649E-01   -0.231013       -0.612350    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71667298     iterations=    15 aa     0.567514        -1.18650         2.14858    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71667298     iterations=     9 aa     0.275218E-01    -1.14622         1.41917    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71667298     iterations=    19 aa      2.09581        0.562280       -0.643978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12141431     iterations=     8 aa     -1.40444        0.699540        -1.29799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68602813     iterations=    11 aa     0.946256        0.348637       -0.897891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99111403     iterations=    20 aa      2.52960        -1.03347       -0.238686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41188621     iterations=    10 aa     0.571957         1.19238        -2.31366    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71667298     iterations=    10 aa    -0.880207       -0.570567       -0.420503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33448375     iterations=    11 aa    -0.150228        -1.02950        -1.61002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29285644     iterations=    14 aa    -0.603904        0.537864        0.780077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27778210     iterations=    11 aa     -1.29140         1.29653         1.49744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82929276     iterations=     8 aa      1.41981        0.689990         1.11310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08658613     iterations=    10 aa     0.868951         1.81967         1.40944    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71667298     iterations=     6 aa      1.19694         1.73416        0.192127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12141431     iterations=    12 aa     -1.42637        0.596591        -1.19467    
guidesymopt> BEST orientation guidesym value     -20.71667298     for aa    -0.8802074475       -0.5705665822       -0.4205027598     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9027488     RMS=    0.6355632956E-02
guidesymcheck> mean and sd:         0.4743903818        0.3089312927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5116755039        1.5116755039       -2.9434764788
guidesymcheck> mean and sd:         0.4476860935        0.2671072518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14921 E=    -119.912189262859     steps=   91 RMS= 0.71981E-02 Markov E=    -120.902748805470     t=      917.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14922 E=    -119.776244664428     steps=  216 RMS= 0.63421E-02 Markov E=    -120.902748805470     t=      917.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14923 E=    -119.175851108486     steps=  154 RMS= 0.61775E-02 Markov E=    -120.902748805470     t=      917.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14924 E=    -120.221739484737     steps=   59 RMS= 0.76029E-02 Markov E=    -120.902748805470     t=      917.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14925 E=    -120.372965449002     steps=   78 RMS= 0.60754E-02 Markov E=    -120.902748805470     t=      917.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14926 E=    -119.925998030345     steps=   83 RMS= 0.71565E-02 Markov E=    -120.902748805470     t=      917.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14927 E=    -119.506880933105     steps=  109 RMS= 0.69398E-02 Markov E=    -120.902748805470     t=      917.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14928 E=    -119.265002880188     steps=   91 RMS= 0.57671E-02 Markov E=    -120.902748805470     t=      917.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14929 E=    -120.903225283424     steps=   81 RMS= 0.62154E-02 Markov E=    -120.902748805470     t=      917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14930 E=    -120.280896676526     steps=   75 RMS= 0.66604E-02 Markov E=    -120.903225283424     t=      917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14931 E=    -120.369898631596     steps=  109 RMS= 0.68522E-02 Markov E=    -120.903225283424     t=      917.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14932 E=    -120.205786439296     steps=  116 RMS= 0.64486E-02 Markov E=    -120.903225283424     t=      917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14933 E=    -120.904678910317     steps=   70 RMS= 0.64514E-02 Markov E=    -120.903225283424     t=      917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14934 E=    -119.965124372226     steps=   77 RMS= 0.73373E-02 Markov E=    -120.904678910317     t=      917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14935 E=    -120.264608081516     steps=  105 RMS= 0.54279E-02 Markov E=    -120.904678910317     t=      917.8
guidesymopt> initial guidesym value for identity orientation=    -20.15523275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75504554    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19102291     iterations=    12 aa     0.789995         2.16958       -0.471728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94905577     iterations=     8 aa     -1.69023        0.701305       -0.463482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47334196     iterations=     8 aa    -0.793980        0.550098        0.871796    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10451464     iterations=    14 aa     0.943609        -1.52387        -1.18271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65211042     iterations=     7 aa     -2.05092       -0.108812        -2.19417    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83110827     iterations=     8 aa    -0.273401       -0.989150        0.827939    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86848495     iterations=    12 aa      1.01062       -0.983332E-01     1.35924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83110827     iterations=     7 aa     0.345806         2.19426        0.646289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53632973     iterations=     8 aa    -0.523002       -0.715967        0.887437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19102291     iterations=    11 aa     0.425375       -0.792214        0.731199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83110827     iterations=     6 aa    -0.543531         2.29894         1.04564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00040910     iterations=    14 aa    -0.225021         1.25584        0.134173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22744375     iterations=    10 aa      1.65210         1.82431       -0.446480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50910190     iterations=    16 aa      1.34802       -0.407610        -2.10674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44151942     iterations=    18 aa    -0.970811        0.377724        0.740187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12647455     iterations=    11 aa    -0.347287         1.31587       -0.608357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53632973     iterations=    11 aa      2.32318       -0.611057       -0.724813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44151942     iterations=    11 aa      2.04567       -0.724279        0.511060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22744375     iterations=     5 aa    -0.276422       -0.679288       -0.275948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51382117     iterations=     7 aa    -0.309956       -0.671850        0.535393    
guidesymopt> BEST orientation guidesym value     -20.86848495     for aa      1.010624051       -0.9833319327E-01     1.359240084     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2646081     RMS=    0.5427934504E-02
guidesymcheck> mean and sd:         0.4787245156        0.3749049645 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6089491128        1.6089491128       -3.6438991383
guidesymcheck> mean and sd:         0.4449633848        0.3232193740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6861780490        1.7666173215       -3.6613954947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14936 E=    -118.822116890689     steps=  114 RMS= 0.72285E-02 Markov E=    -120.264608081516     t=      917.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14937 E=    -119.658048421944     steps=   74 RMS= 0.78052E-02 Markov E=    -120.264608081516     t=      917.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14938 E=    -119.023730672837     steps=  110 RMS= 0.64796E-02 Markov E=    -120.264608081516     t=      918.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14939 E=    -120.412838048770     steps=  124 RMS= 0.64618E-02 Markov E=    -120.264608081516     t=      918.1
guidesymopt> initial guidesym value for identity orientation=    -20.10209646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94100009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08593555     iterations=     6 aa    -0.177242       -0.338778        -1.61945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72398504     iterations=    10 aa     0.927231       -0.398920        0.738801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90724234     iterations=     7 aa     -1.78562       -0.128349         2.47323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90288160     iterations=    15 aa     0.181504        -1.11238         1.47646    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30736865     iterations=    16 aa    -0.152921        0.117005        0.880751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29399210     iterations=    10 aa      1.66613        -2.19761       -0.386660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63349338     iterations=    12 aa    -0.806911        0.603982        0.273955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08722572     iterations=    12 aa     -2.07666         1.31132        0.901479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72398504     iterations=    12 aa     -2.33782       -0.217271        0.987498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63349338     iterations=    13 aa      1.66088        -1.34936        0.129121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95429170     iterations=    15 aa     0.338888       -0.966438E-01   -0.366790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72398504     iterations=    18 aa     -1.41655         1.62793       -0.523407E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28319380     iterations=     9 aa      1.25021         2.67488        0.555936E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90288160     iterations=    17 aa    -0.821590       -0.615783       -0.498617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72398504     iterations=    11 aa     -2.21405        0.397031        0.712299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72398504     iterations=    13 aa    -0.466536        -1.12693        -2.08049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13240699     iterations=    10 aa    -0.294246        -1.37922        -1.21903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20672244     iterations=    14 aa     0.155123         2.18769         1.27990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20672244     iterations=    11 aa     -1.05979       -0.566802        0.169577E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72398504     iterations=    14 aa      2.24379         1.76017        -1.52158    
guidesymopt> BEST orientation guidesym value     -20.94100009     for aa    -0.4957722393       -0.7663571814        0.1743754470     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4128380     RMS=    0.6461828808E-02
guidesymcheck> mean and sd:         0.4570987507        0.3299913623 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4499955379        0.3268590260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4823689417        1.5789993805       -2.8704355458
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14940 E=    -120.477189842016     steps=  105 RMS= 0.69556E-02 Markov E=    -120.412838048770     t=      918.2
guidesymopt> initial guidesym value for identity orientation=    -20.08802264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90485520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83191819     iterations=    22 aa     -1.31830        0.834259        -2.66026    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90485520     iterations=    12 aa     0.264096        -1.00119         1.73057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79279444     iterations=    26 aa     -2.22316        -1.28393         1.32282    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90485520     iterations=     8 aa      2.38855        0.174254       -0.843277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27736156     iterations=     6 aa     -2.62135        0.485302         1.23066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15417944     iterations=     7 aa     0.683184        0.942945E-01    -3.03958    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90199513     iterations=    22 aa    -0.535307         1.02009       -0.335390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66781982     iterations=    18 aa      1.01090       -0.200555        -1.75852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25384937     iterations=     8 aa    -0.223605E-01    0.152073       -0.396346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82938529     iterations=    20 aa    -0.223408         1.02982        -1.03993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66781982     iterations=    10 aa      2.53755        -1.66087         1.40693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14019947     iterations=    18 aa      1.75433        0.743287         1.21342    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90485520     iterations=     9 aa     -1.06338        0.181177        -1.95177    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90199513     iterations=     8 aa      1.79618       -0.955898        0.522645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79279444     iterations=    12 aa     0.135751        -1.04448        -1.21656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17200040     iterations=     6 aa     0.502529         2.02709       -0.354594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30410563     iterations=     9 aa    -0.219886        0.968749       -0.288538E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79279444     iterations=    26 aa     -1.27716         1.74871       -0.189476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77094196     iterations=    15 aa    -0.817544         1.83287       -0.485943    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90485520     iterations=    14 aa      1.55616        -2.74932        -1.41670    
guidesymopt> BEST orientation guidesym value     -20.90485520     for aa     -1.063382594        0.1811769986        -1.951765281     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4771898     RMS=    0.6955645856E-02
guidesymcheck> mean and sd:         0.4800857954        0.3400727655 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4700408760        0.3398109848 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14941 E=    -120.083512076745     steps=   93 RMS= 0.64199E-02 Markov E=    -120.477189842016     t=      918.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14942 E=    -120.052846590378     steps=   91 RMS= 0.66147E-02 Markov E=    -120.477189842016     t=      918.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14943 E=    -119.216969311620     steps=  142 RMS= 0.63286E-02 Markov E=    -120.477189842016     t=      918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14944 E=    -119.266101863576     steps=  112 RMS= 0.60214E-02 Markov E=    -120.477189842016     t=      918.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14945 E=    -118.636582572413     steps=  118 RMS= 0.77473E-02 Markov E=    -120.477189842016     t=      918.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14946 E=    -120.936982881371     steps=   94 RMS= 0.64869E-02 Markov E=    -120.477189842016     t=      918.6
guidesymopt> initial guidesym value for identity orientation=    -19.98691725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80026349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05412370     iterations=    11 aa    -0.133493         1.49922        0.956040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52731650     iterations=    15 aa     0.585050        0.925768        0.659517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80026349     iterations=    11 aa    -0.299346       -0.870389        0.652551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09339526     iterations=    10 aa    -0.227329         1.22012        0.101823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03170742     iterations=     9 aa     0.946949E-02   -0.185262        0.772334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14170360     iterations=     9 aa     -1.04473        -1.76867         1.52921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12260586     iterations=     8 aa    -0.261354         2.78088       -0.772545E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64588219     iterations=    12 aa      2.22918        0.223028        -1.04997    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80026349     iterations=    24 aa    -0.219718       -0.905007        0.825091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12260586     iterations=    11 aa     -2.87916        0.630597        0.467995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26832955     iterations=     7 aa     0.806379       -0.648734         1.48502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13185582     iterations=    10 aa     0.698659        -2.65938       -0.548459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78644022     iterations=    15 aa      1.12386        0.876823         2.62744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07019476     iterations=     6 aa      1.43097       -0.331300         1.39188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09994531     iterations=    12 aa    -0.442561        0.265164         2.04985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30945947     iterations=    21 aa     -2.50703        0.782462        -1.35606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11278799     iterations=     9 aa    -0.729896         2.09188       -0.995661    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49004447     iterations=    10 aa     0.924430E-01     1.16362         1.10882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40141607     iterations=     9 aa      1.88322        -1.27429        0.864402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94080285     iterations=    10 aa     -1.49560       -0.642974E-01   -0.851018    
guidesymopt> BEST orientation guidesym value     -20.80026349     for aa    -0.2993460221       -0.8703888145        0.6525506299     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9369829     RMS=    0.6486858088E-02
guidesymcheck> mean and sd:         0.5154164587        0.3718912835 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5090112680        0.3726677200 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14947 E=    -120.173333767692     steps=   94 RMS= 0.53544E-02 Markov E=    -120.936982881371     t=      918.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14948 E=    -119.367124055880     steps=  121 RMS= 0.75593E-02 Markov E=    -120.936982881371     t=      918.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14949 E=    -120.933696061713     steps=   58 RMS= 0.76140E-02 Markov E=    -120.936982881371     t=      918.8
guidesymopt> initial guidesym value for identity orientation=    -19.98947015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88707908    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69245841     iterations=    10 aa     0.101186        -2.27544         1.13736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12329326     iterations=    13 aa    -0.301364        -1.38335        -1.21078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22356385     iterations=    11 aa    -0.528252         1.84107        -2.03243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04728185     iterations=     5 aa     -1.94560        -1.09398        -1.50535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86834915     iterations=     8 aa      1.00889       -0.239106         1.06825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13068119     iterations=    12 aa      1.04551         1.80726         1.00140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20275391     iterations=    12 aa     0.873819E-01   -0.926062        0.123974E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86834915     iterations=    18 aa     0.697977       -0.692161        0.652401E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13068119     iterations=    12 aa     0.625659         2.10339         1.27219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86834915     iterations=     9 aa     0.980629       -0.299558        0.952426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03728199     iterations=    15 aa     -1.57461         1.76903        -1.09040    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69245841     iterations=    24 aa      1.01973        0.414692       -0.467558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80037735     iterations=    17 aa     0.272055E-01     2.35019        0.709259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80037735     iterations=    11 aa     -1.00039       -0.439293E-01    -1.54707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86834915     iterations=    13 aa     -2.30482        0.510197E-01    0.880430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07423322     iterations=     9 aa      1.08813        0.668049        0.479337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80037735     iterations=     7 aa      1.32063         1.81837        0.681322E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69245841     iterations=    12 aa     -2.09466       -0.280566       -0.628834    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88707908     iterations=     9 aa    -0.883744        0.432316        0.600155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69245841     iterations=    13 aa     -2.17673        0.299663       -0.939393    
guidesymopt> BEST orientation guidesym value     -20.88707908     for aa    -0.8837443943        0.4323164207        0.6001547127     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9336961     RMS=    0.7613964510E-02
guidesymcheck> mean and sd:         0.4599890632        0.2989878605 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4485966662        0.2852869292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.3168066651        2.1211321053       -3.6572933662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14950 E=    -118.445645730655     steps=  130 RMS= 0.75995E-02 Markov E=    -120.933696061713     t=      918.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14951 E=    -120.938570675131     steps=   84 RMS= 0.76472E-02 Markov E=    -120.933696061713     t=      919.0
guidesymopt> initial guidesym value for identity orientation=    -20.11452746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98527839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34061800     iterations=    11 aa      1.54287         1.76638       -0.840124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42707684     iterations=    10 aa     -1.38814       -0.782901E-01     2.55128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14559818     iterations=     8 aa     -1.85967         2.31100       -0.486316    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12935053     iterations=    16 aa      1.30198       -0.191066       -0.753315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58104623     iterations=    16 aa     -1.32959        0.227614        -2.02893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30610844     iterations=    17 aa     0.177693        -1.46163        0.149268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08540131     iterations=     8 aa    -0.565455E-01     1.48951        0.880513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04962531     iterations=    12 aa      1.27103         1.36599         1.87245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20549925     iterations=    11 aa    -0.342839        -1.89467         2.07551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40251488     iterations=    16 aa      1.22348       -0.316549        -2.36165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26325480     iterations=     8 aa    -0.125213        -1.39261        -2.17072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14559818     iterations=    14 aa      2.04151        -2.51063        0.529369    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98527839     iterations=    10 aa      2.35290        0.990440         1.24824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74877512     iterations=    17 aa     0.726004E-01     2.14363       -0.995927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03593824     iterations=    10 aa     0.934206        0.559416         1.16830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11922767     iterations=     7 aa     0.353182E-01   -0.387681E-01    0.160030E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17679534     iterations=     8 aa     -1.14021        0.162497        0.245881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30610844     iterations=    10 aa     0.358806        -1.43616        0.350229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78529706     iterations=    13 aa    -0.211718       -0.889272        0.864126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78529706     iterations=    11 aa     0.656573         2.19889        0.429635    
guidesymopt> BEST orientation guidesym value     -20.98527839     for aa      2.352904675        0.9904403320         1.248236876     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9385707     RMS=    0.7647243586E-02
guidesymcheck> mean and sd:         0.4268122377        0.2810197256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3099189763        1.3099189763       -3.6633561445
guidesymcheck> mean and sd:         0.4381591265        0.3036748855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4547307681        1.4975315154       -3.7763290650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14952 E=    -120.939743878559     steps=   70 RMS= 0.79155E-02 Markov E=    -120.938570675131     t=      919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14953 E=    -120.383863009348     steps=  113 RMS= 0.73260E-02 Markov E=    -120.939743878559     t=      919.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14954 E=    -119.927082966751     steps=  147 RMS= 0.62956E-02 Markov E=    -120.939743878559     t=      919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14955 E=    -119.079793257221     steps=   96 RMS= 0.58736E-02 Markov E=    -120.939743878559     t=      919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14956 E=    -119.661569981314     steps=  116 RMS= 0.65559E-02 Markov E=    -120.939743878559     t=      919.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14957 E=    -120.205096508716     steps=  109 RMS= 0.67568E-02 Markov E=    -120.939743878559     t=      919.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14958 E=    -119.645073562989     steps=  139 RMS= 0.76294E-02 Markov E=    -120.939743878559     t=      919.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14959 E=    -120.282419002398     steps=  116 RMS= 0.50168E-02 Markov E=    -120.939743878559     t=      919.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14960 E=    -120.473944690348     steps=   96 RMS= 0.58587E-02 Markov E=    -120.939743878559     t=      919.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14961 E=    -120.846447140162     steps=   65 RMS= 0.60298E-02 Markov E=    -120.939743878559     t=      919.6
guidesymopt> initial guidesym value for identity orientation=    -20.23214679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36013708    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20809206     iterations=    12 aa    -0.255864        0.968395       -0.864833    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20809206     iterations=     8 aa     0.789584         1.05488        -2.45866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78878287     iterations=    16 aa    -0.821770       -0.372142       -0.843801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83510202     iterations=    23 aa     -1.77168        -1.10052       -0.178844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94667469     iterations=    13 aa      1.16623        0.677028         2.43849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69863093     iterations=     7 aa     -2.11827        -1.08158       -0.278638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30946353     iterations=    10 aa     -2.92207         1.30784       -0.751509E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94667469     iterations=    12 aa     -1.63272         1.40287        0.154369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20809206     iterations=     8 aa      1.04950        -1.91754       -0.259913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22897923     iterations=    10 aa     0.603011       -0.211836E-01     2.80073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39015288     iterations=    12 aa     -2.02059       -0.217495         2.58604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69863093     iterations=     9 aa     0.657378        -2.52263        0.938512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39015288     iterations=     6 aa      1.34505        0.798355        -1.73280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83510202     iterations=    11 aa     -2.00179       -0.677475       -0.455409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30188581     iterations=     9 aa    -0.837794E-01   -0.201863         1.49489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94667469     iterations=    14 aa      1.11999        0.344235E-01     1.58533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83510202     iterations=    16 aa     0.797542        0.699614        0.316667E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20809206     iterations=     9 aa      1.99256       -0.954859        0.446470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94667469     iterations=    13 aa     0.387066       -0.933409       -0.613433    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20809206     iterations=    17 aa     -1.09990       -0.688947E-01     1.64883    
guidesymopt> BEST orientation guidesym value     -21.20809206     for aa      1.992563418       -0.9548591071        0.4464700953     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8464471     RMS=    0.6029785780E-02
guidesymcheck> mean and sd:         0.4329219966        0.3387023548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367683879        0.3222887683 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14962 E=    -120.553049395224     steps=   94 RMS= 0.79395E-02 Markov E=    -120.846447140162     t=      919.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14963 E=    -120.565464186694     steps=  147 RMS= 0.78140E-02 Markov E=    -120.846447140162     t=      919.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14964 E=    -118.802898103762     steps=  134 RMS= 0.69486E-02 Markov E=    -120.846447140162     t=      919.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14965 E=    -119.642228780992     steps=   93 RMS= 0.59906E-02 Markov E=    -120.846447140162     t=      919.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14966 E=    -120.395640716939     steps=   79 RMS= 0.68499E-02 Markov E=    -120.846447140162     t=      919.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14967 E=    -120.025454133242     steps=   84 RMS= 0.51853E-02 Markov E=    -120.846447140162     t=      920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14968 E=    -120.417606222746     steps=   83 RMS= 0.65763E-02 Markov E=    -120.846447140162     t=      920.0
guidesymopt> initial guidesym value for identity orientation=    -20.15491727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72276073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36415213     iterations=    10 aa    -0.648520E-01    0.855532       -0.497702E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07700417     iterations=    14 aa      2.35508        0.982996         1.21637    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07700417     iterations=    12 aa    -0.299065        -2.35910       -0.926871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68463844     iterations=     9 aa      1.08357        0.319211       -0.758900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46443216     iterations=    23 aa     -2.25382        0.877868        -1.54120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70917480     iterations=    10 aa     0.611669E-01     2.28304        0.895716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80384502     iterations=    18 aa     -2.39958       -0.627973E-01     1.06315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83650541     iterations=    10 aa    -0.503193E-01     2.09276       -0.932015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23535490     iterations=    10 aa      1.09819        0.319846        0.426785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25447392     iterations=     8 aa      1.67225        0.803094E-01   -0.229448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20343063     iterations=     7 aa     0.120881       -0.295471        -1.93550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83650541     iterations=     9 aa      1.28137       -0.709869E-01     1.32639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70917480     iterations=    19 aa     -1.07687        0.947637        -2.59700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23535490     iterations=    10 aa    -0.363554         2.53847        -1.62467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27831089     iterations=     9 aa     0.795778        -1.53496        0.230644    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07700417     iterations=    17 aa      2.24525       -0.451087        0.679716    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07700417     iterations=    16 aa     -1.08120        -2.29290        -1.19509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80384502     iterations=    12 aa     0.341359       -0.920964       -0.457770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80384502     iterations=    18 aa     -1.86006         1.18444        0.453853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46443216     iterations=    11 aa      1.18256        0.371518        -1.13181    
guidesymopt> BEST orientation guidesym value     -21.07700417     for aa      2.355080384        0.9829956250         1.216368847     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4176062     RMS=    0.6576331856E-02
guidesymcheck> mean and sd:         0.4834363548        0.5110686077 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        3.4228930787        3.4228930787       -3.7807669483
guidesymcheck> mean and sd:         0.4590736766        0.3682049979 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14969 E=    -120.568219874217     steps=   99 RMS= 0.72255E-02 Markov E=    -120.417606222746     t=      920.1
guidesymopt> initial guidesym value for identity orientation=    -20.21587543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70751073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37819432     iterations=     6 aa    -0.485401E-01     2.07261         1.60506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34176368     iterations=    12 aa    -0.649454E-01    0.257400        -1.85221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44842709     iterations=    11 aa    -0.998207         1.51245        0.748745    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72379096     iterations=    13 aa     0.763777         1.10437        -1.02145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43076271     iterations=     7 aa    -0.203696         2.80068         1.11272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30104050     iterations=     9 aa    -0.753375         2.88853       -0.947018E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70751073     iterations=    11 aa     -2.48806        0.196716E-01   -0.681220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44842709     iterations=    12 aa     -1.87993        0.809485         1.52140    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96922758     iterations=     9 aa    -0.794696       -0.579553       -0.132930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67393774     iterations=    12 aa      1.25438        -2.22241         1.49633    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96922758     iterations=    17 aa     -1.04062        0.864604        -2.48942    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47860940     iterations=    12 aa    -0.975297        0.192887         1.13059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45272933     iterations=    11 aa    -0.169977         1.27091         2.50507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40379782     iterations=    12 aa     0.212924       -0.178002        -3.35987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96922758     iterations=     5 aa      1.21010         1.80902        0.320474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84195481     iterations=     6 aa    -0.599674         2.13156       -0.659889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43076271     iterations=     9 aa     0.771990         2.49055        0.900120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94963101     iterations=     9 aa     0.674667       -0.688266        0.310916    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47860940     iterations=    21 aa     -1.09354       -0.369647         2.06754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94963101     iterations=    10 aa     -2.45078       -0.430589         1.17528    
guidesymopt> BEST orientation guidesym value     -21.47860940     for aa    -0.9752968553        0.1928869777         1.130591916     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5682199     RMS=    0.7225489263E-02
guidesymcheck> mean and sd:         0.3943517383        0.3594680381 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4268380779        0.4824836234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        3.2324956964        4.7014463579       -3.8226599505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14970 E=    -120.756855763832     steps=   69 RMS= 0.77343E-02 Markov E=    -120.568219874217     t=      920.2
guidesymopt> initial guidesym value for identity orientation=    -20.17347304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64744037    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56251367     iterations=     8 aa      2.27843       -0.402641         1.25859    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41688262     iterations=     7 aa    -0.588362        0.747353       -0.168596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65960438     iterations=    13 aa     -1.25799       -0.400151       -0.814472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61615009     iterations=     7 aa    -0.928886         1.04832         1.25435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87816328     iterations=    22 aa      1.75093       -0.606650         3.32999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87816328     iterations=    13 aa    -0.272808       -0.943974        0.793798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94828996     iterations=    11 aa     -1.90876         1.27138        0.452008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20836566     iterations=     9 aa      1.33107        0.749186E-01   -0.562301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68461588     iterations=     9 aa     0.875050       -0.120856        -1.64830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71015216     iterations=    12 aa     -2.11638        0.965346        0.894825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50133461     iterations=    11 aa     0.583156        0.844232        -1.29816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94828996     iterations=    33 aa    -0.182531         2.29634       -0.503556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87816328     iterations=    13 aa    -0.305238       -0.929149        0.727586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94523250     iterations=    12 aa     -1.11477        0.441794        -1.86022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51938814     iterations=     7 aa      1.27130       -0.220693        -2.07841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64744037     iterations=    23 aa     -1.81193       -0.927669       -0.282119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42088362     iterations=    10 aa     -1.98701       -0.519940        -1.89324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68461588     iterations=    26 aa    -0.498494        0.924442         2.48153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68461588     iterations=    10 aa    -0.175291        -2.48077        0.706796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64744037     iterations=     7 aa     -2.16904        0.581037        -1.14882    
guidesymopt> BEST orientation guidesym value     -21.41688262     for aa    -0.5883617596        0.7473529105       -0.1685957290     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7568558     RMS=    0.7734295917E-02
guidesymcheck> mean and sd:         0.3838405374        0.3424444032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5215293045        1.5215293045       -3.7947768176
guidesymcheck> mean and sd:         0.4102404380        0.4430549410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.9036698546        4.4251991591       -3.7947768176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14971 E=    -119.792176056077     steps=  166 RMS= 0.46952E-02 Markov E=    -120.756855763832     t=      920.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14972 E=    -120.154618656164     steps=  158 RMS= 0.71518E-02 Markov E=    -120.756855763832     t=      920.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14973 E=    -119.030189691298     steps=   80 RMS= 0.67503E-02 Markov E=    -120.756855763832     t=      920.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14974 E=    -120.719886245028     steps=  140 RMS= 0.48120E-02 Markov E=    -120.756855763832     t=      920.5
guidesymopt> initial guidesym value for identity orientation=    -20.27430105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50911001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50911001     iterations=    19 aa    -0.185627        0.947626        -1.02246    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.50911001     iterations=     9 aa      2.41379        0.578485         1.07310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60089922     iterations=     7 aa      1.26539       -0.863878       -0.847916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07002902     iterations=    13 aa     0.987651       -0.516734        -2.00137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47105681     iterations=    13 aa     0.788805       -0.745070         1.32688    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.50911001     iterations=    18 aa      2.36711         1.02092         1.20487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00878650     iterations=    11 aa    -0.832311       -0.594948       -0.113281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75039781     iterations=    10 aa      1.47921         1.71179        -1.57571    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50911001     iterations=    14 aa     0.900612        0.982180        -2.68002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36841778     iterations=    11 aa    -0.516215        -1.44514       -0.653764    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00878650     iterations=    15 aa    -0.279984        -1.05068         1.13819    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.50911001     iterations=    17 aa     0.219379         1.04220        -1.75235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47895676     iterations=     8 aa     -1.61523       -0.427819        -1.59417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30233573     iterations=    11 aa     0.126097       -0.977026        -2.22571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00878650     iterations=    15 aa      1.00935        -1.18516         2.77427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07002902     iterations=     8 aa     -1.60942        -1.54139        0.168392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36841778     iterations=    15 aa     -1.61556        0.939815         1.44423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31256180     iterations=    10 aa    -0.287532       -0.114735        -1.99174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00878650     iterations=    14 aa     0.364396        -1.22388         2.10245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00878650     iterations=     8 aa    -0.393491       -0.989234        0.925548    
guidesymopt> BEST orientation guidesym value     -21.50911001     for aa     0.9006116725        0.9821800949        -2.680017645     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7198862     RMS=    0.4812027879E-02
guidesymcheck> mean and sd:         0.3944552631        0.3054386575 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4081602468        0.3464392334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5261459963        1.5610734745       -3.7456869732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14975 E=    -119.432500665533     steps=  201 RMS= 0.65246E-02 Markov E=    -120.719886245028     t=      920.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14976 E=    -120.916558207244     steps=   86 RMS= 0.79701E-02 Markov E=    -120.719886245028     t=      920.8
guidesymopt> initial guidesym value for identity orientation=    -20.25196362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60360807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04138777     iterations=    11 aa     -1.01877       -0.273370       -0.759215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42970607     iterations=    15 aa     -1.03375       -0.541188         1.20913    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.56426486     iterations=    10 aa    -0.895915        0.330941        0.849266    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56426486     iterations=    11 aa      1.50574        -1.62820       -0.132278E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.56426486     iterations=    15 aa      1.06969        -1.95971       -0.284349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28175849     iterations=    15 aa      2.58413         1.39420        -1.41404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44223395     iterations=    10 aa    -0.327794        -1.47016       -0.499987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51855730     iterations=    18 aa     0.152393       -0.259412        -1.30100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.28175849     iterations=    16 aa     -1.49697         1.66527        0.111717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12827010     iterations=    20 aa     -2.26599       -0.232799       -0.566852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04138777     iterations=    16 aa     0.391944         2.19933        0.825150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32272861     iterations=    12 aa     0.635549        0.251631         2.79668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48427705     iterations=     8 aa     -1.43343        0.577013         2.02944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28175849     iterations=    12 aa     0.831650       -0.429798        0.862794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04138777     iterations=    16 aa     -2.84414         1.39561         1.61982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04138777     iterations=    13 aa     -1.66132         2.15094         1.53169    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63399714     iterations=    15 aa     -1.59320       -0.763155        0.537115E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12827010     iterations=     9 aa    -0.608775        -2.24033        0.728580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28175849     iterations=    13 aa    -0.552451       -0.974961        -2.09989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63399714     iterations=     7 aa     -1.78940       -0.116986       -0.497348    
guidesymopt> BEST orientation guidesym value     -21.56426486     for aa    -0.8959154900        0.3309411021        0.8492661369     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9165582     RMS=    0.7970136415E-02
guidesymcheck> mean and sd:         0.3870710190        0.3122705357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3862264951        0.3264520496 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4633325296        1.4871403294       -3.7712251474
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14977 E=    -118.846131679022     steps=   73 RMS= 0.65039E-02 Markov E=    -120.916558207244     t=      920.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14978 E=    -120.447363191262     steps=  121 RMS= 0.76273E-02 Markov E=    -120.916558207244     t=      920.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14979 E=    -120.921175213797     steps=   54 RMS= 0.72111E-02 Markov E=    -120.916558207244     t=      920.9
guidesymopt> initial guidesym value for identity orientation=    -20.26149717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10443751    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20498531     iterations=    15 aa    -0.144238         2.31054       -0.601752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02074483     iterations=    15 aa      1.15496         1.80286        0.396590    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32448366     iterations=    15 aa    -0.837211        -2.71365         1.23133    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20498531     iterations=    28 aa      1.20902         2.22986        -1.10586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02074483     iterations=    21 aa     -1.13431        0.270019        -1.62075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42308257     iterations=     8 aa     0.588929        -2.99051        0.285611    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.58544865     iterations=    16 aa     0.926660        -2.04084       -0.362855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10443751     iterations=    13 aa    -0.221711         1.12579         2.07544    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.58544865     iterations=    11 aa      2.07454       -0.883428        0.449167    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.58544865     iterations=    12 aa    -0.927154        0.272524        0.976638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02074483     iterations=     8 aa    -0.600056         2.36176         1.25518    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.58544865     iterations=    11 aa      1.71287        -1.41271        0.136975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46561281     iterations=     7 aa    -0.325286         1.19613        0.493021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02074483     iterations=    23 aa     0.914009         1.96373        0.551742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32448366     iterations=     7 aa     0.562010       -0.668884        -1.18648    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.58544865     iterations=    23 aa     0.323698        -2.27986       -0.663107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02074483     iterations=    12 aa     -1.04357       -0.201536       -0.863199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10443751     iterations=    11 aa    -0.336395        -2.33378        0.848151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20498531     iterations=    16 aa     -2.46229       -0.113580        0.991395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51292801     iterations=    18 aa      2.99727       -0.178105       -0.943285E-01
guidesymopt> BEST orientation guidesym value     -21.58544865     for aa      1.712874291        -1.412710717        0.1369751419     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9211752     RMS=    0.7211128239E-02
guidesymcheck> mean and sd:         0.3824143551        0.3196359070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4263097037        1.4263097037       -3.7864747535
guidesymcheck> mean and sd:         0.3892432817        0.3187982737 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14980 E=    -120.854843458268     steps=  113 RMS= 0.58700E-02 Markov E=    -120.921175213797     t=      921.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14981 E=    -120.324924294323     steps=   66 RMS= 0.72812E-02 Markov E=    -120.921175213797     t=      921.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14982 E=    -120.914685182118     steps=   62 RMS= 0.79709E-02 Markov E=    -120.921175213797     t=      921.1
guidesymopt> initial guidesym value for identity orientation=    -20.29475941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12207065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26179045     iterations=    13 aa      2.82261         1.13989        -1.41779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26179045     iterations=    18 aa     -2.43668        0.414545E-01    0.931111    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26179045     iterations=     9 aa      3.23555        0.474780        -1.38767    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59977685     iterations=    12 aa     -1.08200       -0.289371         1.96481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51371467     iterations=    13 aa      1.23921         1.33723        -1.24852    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59977685     iterations=    10 aa     -1.15937        -2.28994        -1.21094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50989223     iterations=     8 aa    -0.442029        -3.14420        0.439605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02272746     iterations=     8 aa      2.24309       -0.186687       -0.878038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17318588     iterations=     8 aa     -2.19737       -0.798592        -1.04736    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26179045     iterations=    12 aa     -2.36439        0.334224        0.819536    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59977685     iterations=     9 aa    -0.715082        0.596507        0.218082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.26179045     iterations=    16 aa     -1.40610         1.75064        0.442334E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12207065     iterations=    13 aa     0.532955        0.784380        0.633161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26179045     iterations=    15 aa    -0.348854E-01   -0.962844        -1.24708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66999981     iterations=     8 aa     -1.66692       -0.157072        0.221298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55665280     iterations=     7 aa     0.606471E-01    -1.70092        0.217252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82988456     iterations=    12 aa     -1.81827        0.845435        0.824788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02272746     iterations=    15 aa      2.23326       -0.742698        -1.11829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26179045     iterations=     6 aa     -2.18672        -1.89597         1.38762    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.59977685     iterations=     7 aa      2.01745       -0.977443        0.397601    
guidesymopt> BEST orientation guidesym value     -21.59977685     for aa     -1.159370800        -2.289942922        -1.210944371     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9146852     RMS=    0.7970872285E-02
guidesymcheck> mean and sd:         0.3823897229        0.3230046044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4430472184        1.4430472184       -3.7637989065
guidesymcheck> mean and sd:         0.3876923106        0.3212158507 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14983 E=    -118.605814276097     steps=   84 RMS= 0.58138E-02 Markov E=    -120.914685182118     t=      921.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14984 E=    -119.795642160875     steps=  110 RMS= 0.65407E-02 Markov E=    -120.914685182118     t=      921.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14985 E=    -119.909109367458     steps=   85 RMS= 0.62423E-02 Markov E=    -120.914685182118     t=      921.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14986 E=    -119.942534562862     steps=   92 RMS= 0.78907E-02 Markov E=    -120.914685182118     t=      921.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14987 E=    -120.620874752973     steps=  102 RMS= 0.71055E-02 Markov E=    -120.914685182118     t=      921.4
guidesymopt> initial guidesym value for identity orientation=    -19.99727918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85528272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85528272     iterations=    14 aa     0.955133       -0.701687        -2.29258    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03713068     iterations=    14 aa     0.505814         1.05406        -2.16976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02604468     iterations=    11 aa     -2.84099        0.203919        0.543979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62027853     iterations=    10 aa    -0.344590       -0.910897        0.808580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84833923     iterations=    24 aa      1.48146         2.15904        -1.30249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84833923     iterations=    15 aa     -1.80831         1.26526        0.258584    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03713068     iterations=    13 aa    -0.974224        0.181010         1.18923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62168231     iterations=    13 aa      1.59076         1.39444        0.115753    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03713068     iterations=    14 aa     0.135154         1.03928        -1.60419    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03713068     iterations=    13 aa     0.943831        0.978325        -2.71208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62027853     iterations=    17 aa     -2.35386         1.75211         1.48053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42654136     iterations=     8 aa      1.38420        0.349387E-01   -0.571493    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03713068     iterations=    11 aa    -0.717014        0.593114        0.253409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21899631     iterations=    15 aa      1.92892        0.617421        0.574564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84833923     iterations=    10 aa     -2.36266       -0.972124         1.23384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85528272     iterations=    14 aa    -0.767508         1.12941         2.77576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42654136     iterations=    17 aa      1.19427        0.661798        0.235141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84833923     iterations=    16 aa     0.815104       -0.504959        0.529514    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03713068     iterations=    15 aa     -1.00568        0.968397E-01     1.34933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38490113     iterations=     6 aa    -0.669781       -0.576535        0.601330    
guidesymopt> BEST orientation guidesym value     -21.03713068     for aa     0.1351543894         1.039275468        -1.604190376     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6208748     RMS=    0.7105520429E-02
guidesymcheck> mean and sd:         0.4260135658        0.3036837348 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4628172448        0.3734000605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6525700888        2.0850626925       -3.6355307617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14988 E=    -119.623935297358     steps=  106 RMS= 0.69114E-02 Markov E=    -120.620874752973     t=      921.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14989 E=    -119.552226222525     steps=   77 RMS= 0.63659E-02 Markov E=    -120.620874752973     t=      921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14990 E=    -119.237710167254     steps=  127 RMS= 0.70893E-02 Markov E=    -120.620874752973     t=      921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14991 E=    -120.664640931440     steps=   72 RMS= 0.76476E-02 Markov E=    -120.620874752973     t=      921.7
guidesymopt> initial guidesym value for identity orientation=    -20.15036658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36072157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46885708     iterations=     8 aa     0.458768        -1.79472        -1.90193    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66984251     iterations=    12 aa     0.868088         2.34350        -1.09744    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66984251     iterations=    13 aa     -1.12809         1.92589       -0.226754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67152624     iterations=    10 aa    -0.503316        -2.24806        0.798535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34266871     iterations=    10 aa    -0.149217       -0.394137        -3.03060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03021094     iterations=     9 aa    -0.877907       -0.545678        -2.20751    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03431885     iterations=    12 aa     0.291361E-01     1.09005        -1.50634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82080467     iterations=    13 aa     0.758699        -2.17122       -0.243523    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03431885     iterations=    11 aa    -0.297016        0.973963       -0.923110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66984251     iterations=    12 aa     0.614845       -0.683259       -0.718275E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24126637     iterations=     9 aa     0.296093        -2.19289         1.74913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31156658     iterations=     7 aa    -0.914269        0.286241       -0.735290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21037273     iterations=    20 aa    -0.209264        0.394489E-01    -1.37356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09765881     iterations=    13 aa      1.32133        -1.88549        0.735701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03634534     iterations=    12 aa      1.73341         1.53895        -1.01674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25187142     iterations=     8 aa     -1.47578        0.800790         1.94915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03114325     iterations=     7 aa     0.907967        -1.28017       -0.641421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49954922     iterations=     8 aa    -0.340132E-01    0.440256        -1.04649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22745988     iterations=    16 aa     -1.22200       -0.769322         1.37112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67152624     iterations=    14 aa    -0.661444         1.19211         2.60153    
guidesymopt> BEST orientation guidesym value     -21.03431885     for aa    -0.2970157446        0.9739631789       -0.9231095675     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6646409     RMS=    0.7647566700E-02
guidesymcheck> mean and sd:         0.4389832792        0.3637876875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5334076053        1.5334076053       -2.7134177771
guidesymcheck> mean and sd:         0.4164033595        0.3053100273 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14992 E=    -118.879628224437     steps=  123 RMS= 0.65630E-02 Markov E=    -120.664640931440     t=      921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14993 E=    -120.202921136304     steps=   80 RMS= 0.63320E-02 Markov E=    -120.664640931440     t=      921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14994 E=    -119.420325196129     steps=  120 RMS= 0.65456E-02 Markov E=    -120.664640931440     t=      921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14995 E=    -120.888051352364     steps=   83 RMS= 0.70680E-02 Markov E=    -120.664640931440     t=      921.9
guidesymopt> initial guidesym value for identity orientation=    -20.19660413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11106543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63085796     iterations=    15 aa      2.25161       -0.819583        -1.11659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29867004     iterations=     9 aa    -0.740196        -1.33458        -1.66264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34235506     iterations=     8 aa     -1.34345       -0.281180        0.653748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31239022     iterations=     8 aa      1.95237       -0.162741        -2.47044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34235506     iterations=    10 aa      1.77650        0.507248        0.651526    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11106543     iterations=    10 aa     0.407100        -2.23469       -0.669220    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11106543     iterations=    10 aa      2.36290        0.586507         1.07696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28222146     iterations=     8 aa    -0.747390E-01    0.854042         2.52025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18172597     iterations=    11 aa     -1.15589         1.50599         1.36500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72574460     iterations=    12 aa    -0.382514        -2.30172        0.846770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18172597     iterations=    12 aa     0.387873         1.64349        0.830985E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72574460     iterations=    17 aa     0.869152        0.396319       -0.359074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31520860     iterations=     8 aa     0.307666        -1.56770       -0.691104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36788719     iterations=    17 aa    -0.262902E-01    0.314356        -1.34681    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11106543     iterations=     9 aa    -0.949143        0.285183        0.906091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49335509     iterations=     8 aa     -1.58438       -0.414039        0.507016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32539406     iterations=    11 aa    -0.199486       -0.855633E-01   -0.773251    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11106543     iterations=     8 aa     0.654534         1.09226        -2.39075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31239022     iterations=    26 aa    -0.755866         1.20537         1.06566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31520860     iterations=     9 aa    -0.712810E-02     1.67430       -0.971063    
guidesymopt> BEST orientation guidesym value     -21.11106543     for aa      2.179508784       -0.5648252615        0.5887042416     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8880514     RMS=    0.7067972754E-02
guidesymcheck> mean and sd:         0.4150990400        0.2832369988 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4460089709        0.3391205269 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14996 E=    -120.757997548422     steps=  101 RMS= 0.78312E-02 Markov E=    -120.888051352364     t=      922.0
guidesymopt> initial guidesym value for identity orientation=    -20.09663607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71760262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41924073     iterations=    14 aa     0.944221        -1.81291        0.691965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32600650     iterations=    10 aa     -1.43892        0.544384       -0.781289    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79457610     iterations=     9 aa     0.748068        -2.43202         1.14683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42434440     iterations=    20 aa     0.128370       -0.186534       -0.860606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29196937     iterations=    10 aa    -0.476516        0.214133         2.29672    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79457610     iterations=    14 aa     0.759521        0.509210       -0.213395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71760262     iterations=    10 aa     -2.26018        0.336370        0.899156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55587924     iterations=     9 aa     0.240496        -1.46517         1.37804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41924073     iterations=    13 aa    -0.363152        -1.94608       -0.163054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24527935     iterations=    11 aa      1.64363        0.585140        -1.47355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42434440     iterations=    11 aa     0.747778        -3.19692        0.260776    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06037081     iterations=    14 aa     -1.46437        -2.23132        -1.30939    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06037081     iterations=    12 aa      2.23581       -0.476302        0.607210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79457610     iterations=    14 aa     0.567028        0.722300        0.371434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24527935     iterations=    11 aa      1.18558         1.08006       -0.878197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71760262     iterations=    14 aa      1.24420        0.594410         2.46845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24527935     iterations=     9 aa     0.378651        -1.61806        0.775863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71760262     iterations=    11 aa    -0.175507        -1.09340        -1.42308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40661795     iterations=    10 aa      1.40574        0.599899        0.747388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40661795     iterations=    27 aa    -0.921865        -1.75239         1.65291    
guidesymopt> BEST orientation guidesym value     -21.06037081     for aa     -1.464366742        -2.231323614        -1.309387515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7579975     RMS=    0.7831242029E-02
guidesymcheck> mean and sd:         0.4252674921        0.2730417300 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4457058971        0.2982922491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14997 E=    -120.857589625151     steps=   56 RMS= 0.56811E-02 Markov E=    -120.757997548422     t=      922.1
guidesymopt> initial guidesym value for identity orientation=    -20.09734409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01769756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37891254     iterations=    12 aa     0.121011         1.14779       -0.585549E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01769756     iterations=    12 aa     -1.07519       -0.310893         1.94069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83867233     iterations=    15 aa     0.673009E-01     1.00032         1.48048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41788459     iterations=    10 aa    -0.220393E-01    0.566876        -1.71909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13175983     iterations=     8 aa    -0.466977        -1.72737        0.135402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71723575     iterations=     6 aa     -1.14728         2.28679         1.34837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49829082     iterations=     9 aa    -0.638964         1.82779       -0.385741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66374947     iterations=    17 aa      2.62309         1.37008        -1.52841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40682003     iterations=     7 aa    -0.507032        -1.91155         1.29917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42009128     iterations=    14 aa      1.44858         2.48554        0.993662E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01769756     iterations=    17 aa      2.31689       -0.167092        0.760559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35301312     iterations=    19 aa    -0.189215         1.27722        0.923489E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83867233     iterations=    13 aa    -0.835632         1.05669         2.77021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37396562     iterations=     9 aa     -2.14831         1.96931       -0.459141E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29231603     iterations=     8 aa    -0.286182         1.47299        -2.38115    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01769756     iterations=    14 aa      2.04350       -0.912143        0.397051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29811291     iterations=     8 aa      1.73269        0.653076E-01   -0.156676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37519557     iterations=    19 aa     0.822935        0.557467       -0.665931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97271687     iterations=    12 aa     0.583969       -0.387782         1.66816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71723575     iterations=    16 aa     0.779667         2.05203        0.553086    
guidesymopt> BEST orientation guidesym value     -21.01769756     for aa     -1.075192466       -0.3108932862         1.940693172     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8575896     RMS=    0.5681117648E-02
guidesymcheck> mean and sd:         0.4562188041        0.2945498354 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509025868        0.2869109069 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14998 E=    -119.035294287308     steps=   71 RMS= 0.64447E-02 Markov E=    -120.857589625151     t=      922.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      14999 E=    -120.590677616163     steps=   84 RMS= 0.62651E-02 Markov E=    -120.857589625151     t=      922.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15000 E=    -120.808339683557     steps=  161 RMS= 0.73624E-02 Markov E=    -120.857589625151     t=      922.3
guidesymopt> initial guidesym value for identity orientation=    -20.14915327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28600219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08718532     iterations=    14 aa     0.190071E-01    -2.35979       -0.832206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42857905     iterations=     9 aa    -0.151929       -0.296718        -2.91919    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08718532     iterations=    14 aa     0.102420         1.04449        -1.64391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75233302     iterations=    15 aa     0.560316E-01    -1.05987        -1.39875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43602750     iterations=    10 aa    -0.226462        0.459502       -0.974387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56337983     iterations=    10 aa     -1.58647        0.411270        -1.93399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52105166     iterations=     9 aa    -0.291829       -0.693785E-02    -1.91455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21618450     iterations=     9 aa     0.606315        0.120854         2.16285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44831915     iterations=    14 aa      1.63607        -1.44452         1.11335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88332977     iterations=     9 aa    -0.232761         1.08537         1.98916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35321207     iterations=    11 aa      1.20906         1.01272        -1.39278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43602750     iterations=     5 aa    -0.465155        0.175125        0.500021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63139136     iterations=    11 aa    -0.443016       -0.907229        0.337650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43602750     iterations=     9 aa      2.04769         2.16813        0.740900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56337983     iterations=    10 aa     -1.29384       -0.509915       -0.930857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73834563     iterations=     8 aa     0.708567       -0.705369        0.215995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52105166     iterations=     7 aa    -0.318105        0.963965E-01    -2.54494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52105166     iterations=    12 aa      2.10456         1.99217       -0.822514E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75233302     iterations=    21 aa     -1.98708        0.935607        0.355456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01055435     iterations=    18 aa      2.09007         1.72495       -0.737294    
guidesymopt> BEST orientation guidesym value     -21.08718532     for aa     0.1900710104E-01    -2.359793881       -0.8322058754     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8083397     RMS=    0.7362366819E-02
guidesymcheck> mean and sd:         0.4397893346        0.2776369239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4516757358        0.2952067618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15001 E=    -119.690843330720     steps=   89 RMS= 0.72541E-02 Markov E=    -120.808339683557     t=      922.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15002 E=    -121.043390101384     steps=   90 RMS= 0.71965E-02 Markov E=    -120.808339683557     t=      922.5
guidesymopt> initial guidesym value for identity orientation=    -20.18360614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99906156    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27071396     iterations=    10 aa     0.421587        -1.96027        0.323537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50561461     iterations=    11 aa      1.77264        -1.74182        -1.76042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64200247     iterations=    19 aa      2.34481        0.223959E-01   -0.803230    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99906156     iterations=    17 aa     0.252623        -2.27997       -0.740900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33377777     iterations=    13 aa     0.814137       -0.822431        -1.80755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64200247     iterations=    22 aa    -0.756673       -0.540389       -0.268346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32118149     iterations=    15 aa    -0.543359        -1.66918       -0.398076    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79153008     iterations=    17 aa      1.03818       -0.439356        -1.87668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64200247     iterations=    27 aa    -0.798265       -0.484521       -0.406650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92442571     iterations=    21 aa    -0.667499        0.584865       -0.187182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79153008     iterations=     8 aa     -2.29050        0.649547       -0.963834    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34034248     iterations=    13 aa     -1.78241       -0.631371        -2.02194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51406428     iterations=    14 aa     -1.16920        -1.41846        0.722635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51406428     iterations=     7 aa      1.13957        0.763180        0.360947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64200247     iterations=    14 aa      1.83528         1.25087       -0.184069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79153008     iterations=    16 aa     0.842854E-01     1.06733         1.58068    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99906156     iterations=    12 aa     -1.06029       -0.837418         2.60107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42833830     iterations=     8 aa    -0.197766       -0.909054E-01   -0.752943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79153008     iterations=    16 aa     -1.55206        -1.55418        0.177068    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99906156     iterations=    10 aa      1.33040        -1.74372       -0.152542    
guidesymopt> BEST orientation guidesym value     -20.99906156     for aa     -1.060289856       -0.8374182948         2.601071896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0433901     RMS=    0.7196541366E-02
guidesymcheck> mean and sd:         0.4664999313        0.3286166828 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5734098268        1.5734098268       -3.7955926653
guidesymcheck> mean and sd:         0.4617964851        0.3060752822 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15003 E=    -119.545742314550     steps=   74 RMS= 0.68247E-02 Markov E=    -121.043390101384     t=      922.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15004 E=    -120.334867345914     steps=  158 RMS= 0.50013E-02 Markov E=    -121.043390101384     t=      922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15005 E=    -120.964059913777     steps=   82 RMS= 0.74109E-02 Markov E=    -121.043390101384     t=      922.7
guidesymopt> initial guidesym value for identity orientation=    -20.05071442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72424638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72424638     iterations=    23 aa      1.39268         1.61660        0.270361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05187759     iterations=     8 aa      1.14485         1.26696       -0.699714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34922499     iterations=    11 aa      1.47387        0.363119E-02    0.103644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25158761     iterations=    10 aa     0.479847         1.69461        -1.41074    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12784827     iterations=    10 aa     0.289644E-01    -2.33333       -0.801388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34922499     iterations=    13 aa    -0.768514        -1.90840         1.76984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65381057     iterations=    12 aa     0.625621        0.622035        0.216733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03657738     iterations=     7 aa      1.66447       -0.365264        -2.08337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23413819     iterations=     8 aa      1.87798        0.186439        -2.00815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76689359     iterations=    22 aa     0.882812         1.66227         3.46131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65381057     iterations=    10 aa     -2.35908       -0.112501E-01   -0.682826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14111749     iterations=     9 aa      2.97584       -0.400449        0.660860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35053170     iterations=    10 aa     -1.08003        -2.13667        0.892808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02571749     iterations=    14 aa     -2.43357        0.377847E-01    0.239619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34404772     iterations=    12 aa     -1.20838        -2.44178         1.64568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72180082     iterations=     9 aa      2.13316       -0.321125        0.984385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30761015     iterations=     8 aa      2.59071       -0.973748       -0.119723E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15949918     iterations=    18 aa    -0.368347        -2.25303       -0.164227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34404772     iterations=    10 aa    -0.132340        -1.34380        -2.05620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72424638     iterations=    17 aa     -1.11361        0.450627        -1.82567    
guidesymopt> BEST orientation guidesym value     -21.12784827     for aa     0.2896436393E-01    -2.333331198       -0.8013880723     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9640599     RMS=    0.7410869486E-02
guidesymcheck> mean and sd:         0.4141507696        0.2975677929 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4251939805        0.3092741045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3587414905        1.5462342150       -2.9586854618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15006 E=    -120.778054945046     steps=   74 RMS= 0.79839E-02 Markov E=    -120.964059913777     t=      922.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15007 E=    -120.976419788146     steps=   68 RMS= 0.61372E-02 Markov E=    -120.964059913777     t=      922.8
guidesymopt> initial guidesym value for identity orientation=    -20.02722092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75558794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30271181     iterations=     8 aa    -0.891224       -0.486081E-01   -0.179688    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75558794     iterations=     8 aa     -1.02322        -2.05405        0.477414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45514937     iterations=    12 aa     0.369326        -1.21055       -0.370848    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02320784     iterations=    17 aa      1.92598        -1.11940        0.313813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83255594     iterations=    12 aa    -0.526235E-01   -0.974247        -1.22111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78724474     iterations=    11 aa     0.991715        -1.23320         2.83231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38120479     iterations=     9 aa      1.00160        -2.27065         2.00955    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02320784     iterations=    20 aa      2.18924       -0.616781        0.583973    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02320784     iterations=    29 aa     -2.04634        -1.92681        -1.41361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25381253     iterations=    11 aa    -0.227757        -1.51939        -1.57799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08336181     iterations=     8 aa     -1.86065         1.22315        -1.68737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14604165     iterations=    13 aa      2.38178        0.832864E-01    -2.19237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83255594     iterations=    13 aa     0.806406         2.29764       -0.964731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66824850     iterations=     9 aa    -0.530994         2.39134         1.03327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42218316     iterations=     8 aa    -0.556818        -1.12691        0.674263    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02320784     iterations=    10 aa      2.36400        0.925879         1.18241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78724474     iterations=    15 aa      2.23665       -0.389896       -0.900423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78724474     iterations=    12 aa    -0.682213       -0.765724        0.409520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27749400     iterations=    18 aa    -0.266929        0.704952E-01    0.890133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75558794     iterations=     7 aa     0.720075        0.526474       -0.505410E-01
guidesymopt> BEST orientation guidesym value     -21.02320784     for aa     -2.046340506        -1.926806172        -1.413613653     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9764198     RMS=    0.6137161373E-02
guidesymcheck> mean and sd:         0.4552787166        0.4192692837 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.8784464337        2.8784464337       -3.7713623942
guidesymcheck> mean and sd:         0.4388582057        0.3243922529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4953839561        1.7669881232       -2.9612952491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15008 E=    -119.611060559674     steps=   94 RMS= 0.72332E-02 Markov E=    -120.976419788146     t=      922.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15009 E=    -119.457018083300     steps=  140 RMS= 0.57159E-02 Markov E=    -120.976419788146     t=      923.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15010 E=    -119.474348939599     steps=   97 RMS= 0.64198E-02 Markov E=    -120.976419788146     t=      923.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15011 E=    -120.763151430987     steps=   70 RMS= 0.65778E-02 Markov E=    -120.976419788146     t=      923.1
guidesymopt> initial guidesym value for identity orientation=    -19.84007103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74851946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74851946     iterations=    13 aa     -2.05113       -0.989141       -0.283009    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34456658     iterations=    11 aa      1.35706       -0.545398       -0.599912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23718665     iterations=     8 aa    -0.239646         1.86430       -0.874040    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09688599     iterations=    13 aa     -1.07825       -0.111970E-01     1.53466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12857361     iterations=    15 aa      2.21957       -0.331943         1.70493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12857361     iterations=    18 aa     0.986607         1.10454        -1.40649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60050429     iterations=    19 aa     0.275156       -0.845171       -0.571296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12857361     iterations=    10 aa      2.08754       -0.566562         1.58060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60050429     iterations=    14 aa     0.608486       -0.633892        0.270302    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09688599     iterations=    15 aa      1.62963        -1.44805        0.117202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74851946     iterations=    13 aa     0.895035        0.195237       -0.935552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32244382     iterations=     6 aa     -1.49538        -1.06378        0.347927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99914675     iterations=     8 aa      1.26765       -0.340870         2.23538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13124492     iterations=    10 aa      1.82108        -1.11743         1.49149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31636111     iterations=     8 aa     -2.35621         1.97649        0.321629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60050429     iterations=    12 aa     0.378027       -0.794780       -0.329959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74851946     iterations=    16 aa     -2.27961         1.26211        -1.15311    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60050429     iterations=     7 aa     0.171812         2.36684       -0.709714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60050429     iterations=     9 aa     -2.04209         1.08617        0.482276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60050429     iterations=    24 aa      1.02381        0.329648E-01     1.82008    
guidesymopt> BEST orientation guidesym value     -21.09688599     for aa     -1.078251197       -0.1119704423E-01     1.534664064     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7631514     RMS=    0.6577760207E-02
guidesymcheck> mean and sd:         0.4035400324        0.3176849144 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373003075        0.4511025547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        3.0757324980        4.2694139863       -3.8028295493
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15012 E=    -119.548935448961     steps=   97 RMS= 0.67279E-02 Markov E=    -120.763151430987     t=      923.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15013 E=    -119.811150397723     steps=  144 RMS= 0.54171E-02 Markov E=    -120.763151430987     t=      923.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15014 E=    -120.864303163048     steps=   54 RMS= 0.75337E-02 Markov E=    -120.763151430987     t=      923.3
guidesymopt> initial guidesym value for identity orientation=    -19.76191060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40675324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07425324     iterations=     9 aa     -2.32124        -1.70445        -1.50828    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07425324     iterations=    11 aa      2.36508        0.612293         1.13227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21780836     iterations=     7 aa    -0.252870        -1.03072        0.640403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00855539     iterations=    10 aa      1.04997         1.14930       -0.842085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53497898     iterations=     7 aa    -0.792073         2.32956         1.33708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79280050     iterations=    15 aa    -0.146221       -0.334034        -2.83707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40675324     iterations=    12 aa     -2.24151       -0.575518       -0.441486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25341399     iterations=    15 aa     0.696250        -1.77358        -2.19689    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07425324     iterations=    12 aa     0.343274        -2.22646       -0.668607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60828947     iterations=    10 aa      1.06048        0.169452         2.05857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53497898     iterations=     9 aa    -0.629652E-03     2.28471         1.03146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04816101     iterations=    11 aa      1.77586        -1.32001         1.29250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00855539     iterations=    15 aa      1.66546        0.534477        -1.62977    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07425324     iterations=    15 aa    -0.357586        -2.33375       -0.977462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06910965     iterations=     8 aa      1.60214         1.03048         2.23370    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07425324     iterations=    10 aa    -0.427061        -2.33501        -1.00471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05678904     iterations=     9 aa    -0.144961         2.99881        0.211647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04816101     iterations=    11 aa    -0.500294         1.13666        0.910164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40675324     iterations=    21 aa     -1.09032        -2.03681        0.419714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25341399     iterations=     7 aa      1.36281        0.391140        0.983315E-01
guidesymopt> BEST orientation guidesym value     -21.07425324     for aa     -2.321243715        -1.704452568        -1.508278408     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8643032     RMS=    0.7533679505E-02
guidesymcheck> mean and sd:         0.4225606857        0.3636425492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6964286895        1.6964286895       -3.4426826095
guidesymcheck> mean and sd:         0.4297423635        0.3703176694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5807433218        1.5885403256       -3.7137939738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15015 E=    -119.448149352665     steps=   87 RMS= 0.79475E-02 Markov E=    -120.864303163048     t=      923.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15016 E=    -120.492213571037     steps=   79 RMS= 0.70079E-02 Markov E=    -120.864303163048     t=      923.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15017 E=    -119.064312026454     steps=   96 RMS= 0.75969E-02 Markov E=    -120.864303163048     t=      923.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15018 E=    -120.075121230647     steps=   89 RMS= 0.67785E-02 Markov E=    -120.864303163048     t=      923.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15019 E=    -120.865039311144     steps=   59 RMS= 0.63785E-02 Markov E=    -120.864303163048     t=      923.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15020 E=    -120.521449243677     steps=   90 RMS= 0.65891E-02 Markov E=    -120.865039311144     t=      923.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15021 E=    -119.044581019411     steps=  106 RMS= 0.68008E-02 Markov E=    -120.865039311144     t=      923.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15022 E=    -119.616492019596     steps=   93 RMS= 0.60619E-02 Markov E=    -120.865039311144     t=      923.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15023 E=    -120.704695796720     steps=   73 RMS= 0.73028E-02 Markov E=    -120.865039311144     t=      923.8
guidesymopt> initial guidesym value for identity orientation=    -19.96964084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58956518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62807745     iterations=    17 aa      1.56900         1.38924        0.440234E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09297899     iterations=    15 aa    -0.413731        0.284895       -0.873593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09947490     iterations=     8 aa     -1.84750       -0.412556        -1.59247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34129241     iterations=    13 aa      2.63780         1.58493        -1.05186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36713887     iterations=    13 aa     -1.50613         1.13034        -1.23294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26339274     iterations=    12 aa      2.58707        0.944464        -1.70200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47104342     iterations=     9 aa     -2.13009       -0.754203       -0.343761    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62807745     iterations=    18 aa      2.18632        0.115329       -0.749553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30313727     iterations=    20 aa    -0.887014       -0.724676       -0.652775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47104342     iterations=    18 aa     -2.02798       -0.968110       -0.231215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17756955     iterations=    11 aa    -0.416390         1.64509        -2.59366    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95037676     iterations=    20 aa     -1.01283        0.214456         1.12732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62807745     iterations=    20 aa     -1.44501         2.20050         1.50951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25249130     iterations=    10 aa    -0.186507       -0.592608E-01   -0.853704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05133137     iterations=     9 aa     0.718500        0.447967        -1.40912    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95037676     iterations=    14 aa    -0.105697         1.03594        -1.17987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25249130     iterations=    10 aa     0.520537         2.94093        0.174240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25249130     iterations=    15 aa    -0.200256       -0.259388E-01    -1.21019    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95037676     iterations=    10 aa     -1.14311       -0.572868         2.31554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62807745     iterations=    28 aa      2.20212        0.249871E-01   -0.795584    
guidesymopt> BEST orientation guidesym value     -20.95037676     for aa    -0.1056970492         1.035939711        -1.179872251     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7046958     RMS=    0.7302761910E-02
guidesymcheck> mean and sd:         0.4365983592        0.3552054489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6728955266        1.6728955266       -3.3732399902
guidesymcheck> mean and sd:         0.4424945563        0.3546782252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6178261443        1.6433181997       -3.5653138803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15024 E=    -120.553872364517     steps=   58 RMS= 0.77485E-02 Markov E=    -120.704695796720     t=      923.8
guidesymopt> initial guidesym value for identity orientation=    -20.13818328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87428151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62212341     iterations=     9 aa     -1.58326       -0.685763        0.358063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31803892     iterations=    12 aa    -0.533668        0.328864        -2.76878    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95704002     iterations=    12 aa      1.37475        -2.06472       -0.175698E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82233145     iterations=    14 aa      1.25737        0.663692         2.33650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54166584     iterations=     8 aa     0.203861        -1.76860        0.439898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70152078     iterations=    10 aa      2.16388        -1.71674        -1.18145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80137243     iterations=     8 aa    -0.920758        -2.10931        0.539811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30343314     iterations=     9 aa      1.16963        -2.04463         1.71783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62212341     iterations=     8 aa      1.28677        0.666301        0.510413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54166584     iterations=    12 aa     -1.17092        -1.39238       -0.735424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31803892     iterations=    10 aa    -0.985620         2.69843        0.559823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53712179     iterations=     8 aa     0.839738        -1.01592        0.344046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82233145     iterations=     5 aa    -0.106487        -1.17942        -1.45336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34647064     iterations=     6 aa     -1.04030        0.126844        0.184522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54166584     iterations=    11 aa      2.42845       -0.373105         2.03092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39569147     iterations=     9 aa    -0.948603        -2.21271        0.871121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70152078     iterations=    28 aa      2.14952        0.934709       -0.317043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36475513     iterations=     7 aa      2.98834        0.593667E-01   -0.171143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36365588     iterations=    21 aa    -0.660221        -1.25274        0.474420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24625973     iterations=    11 aa    -0.503464         2.93747       -0.866691E-01
guidesymopt> BEST orientation guidesym value     -20.95704002     for aa      1.374753484        -2.064717770       -0.1756984971E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5538724     RMS=    0.7748458041E-02
guidesymcheck> mean and sd:         0.4649747108        0.3265891418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4855999178        0.3577862588 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15025 E=    -120.692582304012     steps=   74 RMS= 0.74542E-02 Markov E=    -120.553872364517     t=      923.9
guidesymopt> initial guidesym value for identity orientation=    -20.14112996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77581061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60614103     iterations=    10 aa      1.15685        -1.12946        -1.51230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59325930     iterations=     8 aa     -1.35650        0.202164        -2.11607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77166343     iterations=    12 aa      1.86649        0.982400       -0.238752    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56071560     iterations=    12 aa     0.585579         2.45134         1.04652    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00078590     iterations=    23 aa    -0.943444        0.354688        0.850274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80452932     iterations=    20 aa      2.37816        0.349341       -0.552855    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00078590     iterations=    18 aa     -1.12800       -0.217425         1.83979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40920915     iterations=    12 aa     0.380756        0.949675         1.63698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33935206     iterations=     6 aa      1.72910        -1.47466         1.63285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34606667     iterations=     8 aa     -1.44382       -0.367080        -1.72002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80452932     iterations=    18 aa    -0.876813       -0.131438E-02    -1.34153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60614103     iterations=    16 aa     0.946912        -1.44751        -1.83598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80889685     iterations=    14 aa     -1.14335         1.73836       -0.176792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86331803     iterations=    20 aa    -0.463633        0.483138        0.323932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49015908     iterations=    16 aa      1.13101        -1.61002         1.03623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49015908     iterations=    16 aa      1.26468        -1.54483         1.13061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52930915     iterations=    15 aa      1.79186        0.239150        0.135666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80889685     iterations=     5 aa     0.724747E-01     2.21032       -0.897719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80889685     iterations=    12 aa     -1.10003        -1.09127        -2.62334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42915541     iterations=     7 aa     -1.20275        0.262625        -2.49520    
guidesymopt> BEST orientation guidesym value     -21.00078590     for aa     -1.127998931       -0.2174249817         1.839790806     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6925823     RMS=    0.7454221011E-02
guidesymcheck> mean and sd:         0.4550778187        0.3455591986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4922128397        1.4922128397       -3.5964442697
guidesymcheck> mean and sd:         0.4492164762        0.3385454180 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15026 E=    -119.775733732182     steps=  106 RMS= 0.73156E-02 Markov E=    -120.692582304012     t=      924.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15027 E=    -118.510078962811     steps=  117 RMS= 0.78131E-02 Markov E=    -120.692582304012     t=      924.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15028 E=    -119.272539740528     steps=  124 RMS= 0.67422E-02 Markov E=    -120.692582304012     t=      924.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15029 E=    -119.372025485605     steps=   89 RMS= 0.75733E-02 Markov E=    -120.692582304012     t=      924.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15030 E=    -120.677015110692     steps=   67 RMS= 0.59918E-02 Markov E=    -120.692582304012     t=      924.3
guidesymopt> initial guidesym value for identity orientation=    -20.23307804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93096047    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46062702     iterations=    11 aa     0.675316       -0.473609         1.36912    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03547347     iterations=    29 aa      2.37246        0.592126         1.11415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87082183     iterations=    17 aa      1.00299       -0.189100        -1.58189    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03547347     iterations=    25 aa     -1.08094       -0.461553E-01     1.57181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36316163     iterations=     9 aa     0.400539       -0.686180        -1.28378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51299599     iterations=    20 aa    -0.543785        0.677111         1.17892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61091872     iterations=    10 aa     -1.26056        -2.72114       -0.363408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42813237     iterations=    11 aa     0.199374        0.956876E-01     2.61337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81491096     iterations=    12 aa     -1.08026       -0.161099       -0.989615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87082183     iterations=    14 aa      2.73157        -1.58005         1.43099    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03547347     iterations=    10 aa     0.949906         1.02581        -2.67313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59629364     iterations=     8 aa    -0.561194E-01    -1.38791       -0.205125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62178463     iterations=    13 aa     0.791220        0.403940E-01     1.90094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51299599     iterations=    10 aa    -0.655673        0.612481         1.44521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53726663     iterations=    13 aa      1.62392        0.865591E-01    0.231620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62178463     iterations=    12 aa    -0.724507E-01   -0.729417        -1.39497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52489778     iterations=     8 aa     -1.08086       -0.723965E-01    0.470275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61091872     iterations=    15 aa    -0.220686        0.160501        0.537796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53115540     iterations=     9 aa     -1.39640       -0.414639       -0.874291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51299599     iterations=     7 aa     -2.43235        -1.05860        -1.07202    
guidesymopt> BEST orientation guidesym value     -21.03547347     for aa     -1.080940744       -0.4615527797E-01     1.571808078     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6770151     RMS=    0.5991754121E-02
guidesymcheck> mean and sd:         0.4798059974        0.3526027901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6028121844        1.6028121844       -3.4737857034
guidesymcheck> mean and sd:         0.4557183341        0.3234779670 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15031 E=    -119.695777882801     steps=  108 RMS= 0.58681E-02 Markov E=    -120.677015110692     t=      924.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15032 E=    -120.448241345197     steps=   95 RMS= 0.78222E-02 Markov E=    -120.677015110692     t=      924.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15033 E=    -118.974350681299     steps=  165 RMS= 0.76140E-02 Markov E=    -120.677015110692     t=      924.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15034 E=    -119.262313730762     steps=   87 RMS= 0.68934E-02 Markov E=    -120.677015110692     t=      924.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15035 E=    -119.942377984276     steps=  101 RMS= 0.65239E-02 Markov E=    -120.677015110692     t=      924.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15036 E=    -120.660072544287     steps=   66 RMS= 0.60255E-02 Markov E=    -120.677015110692     t=      924.6
guidesymopt> initial guidesym value for identity orientation=    -20.26836670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97187940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42135064     iterations=    14 aa     0.628713        0.704956         2.29477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45849464     iterations=     7 aa     -1.51098       -0.861784        -1.06307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57774500     iterations=    10 aa     -1.35255       -0.535940       -0.753203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58534930     iterations=    12 aa     0.221904E-02   -0.930328        0.683990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92115537     iterations=     7 aa     -1.78145        -1.34131       -0.274671E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92115537     iterations=    21 aa     -1.38865         2.63233        -1.43441    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05089725     iterations=    20 aa      1.72421        -1.34261        0.177083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44510929     iterations=     9 aa    -0.112325       -0.420358        0.934525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49918056     iterations=     8 aa     0.730911E-02   -0.234631         1.92291    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57774500     iterations=    12 aa    -0.102495         1.87359         1.13754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59705366     iterations=    15 aa      1.50946         1.14742        0.829632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59705366     iterations=    15 aa      1.76996        0.430658        0.258408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88039426     iterations=    15 aa      1.83185         1.26672       -0.214799    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05089725     iterations=     9 aa    -0.387952        -2.34378       -0.984097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66497340     iterations=    22 aa    -0.216476       -0.977431         1.80854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97187940     iterations=     8 aa     0.503964E-01    -1.12255        -1.23119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47281919     iterations=    11 aa    -0.291515E-01   -0.177620        -1.79449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68183688     iterations=     8 aa     -2.68114       -0.624713        0.877107    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05089725     iterations=    16 aa     0.947532         1.02644        -2.67046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88039426     iterations=     9 aa    -0.437532       -0.825943        0.525685    
guidesymopt> BEST orientation guidesym value     -21.05089725     for aa     0.9475320754         1.026440768        -2.670456407     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6600725     RMS=    0.6025547707E-02
guidesymcheck> mean and sd:         0.4759536853        0.3445105496 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6335582833        1.6335582833       -3.4490306873
guidesymcheck> mean and sd:         0.4519117758        0.3106199705 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15037 E=    -118.868144244842     steps=  105 RMS= 0.69211E-02 Markov E=    -120.660072544287     t=      924.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15038 E=    -119.836345790181     steps=  129 RMS= 0.79313E-02 Markov E=    -120.660072544287     t=      924.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15039 E=    -120.533410520889     steps=   97 RMS= 0.78780E-02 Markov E=    -120.660072544287     t=      924.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15040 E=    -120.340174043274     steps=  101 RMS= 0.48288E-02 Markov E=    -120.660072544287     t=      924.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15041 E=    -120.533648462840     steps=   76 RMS= 0.71528E-02 Markov E=    -120.660072544287     t=      925.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15042 E=    -119.186924425508     steps=   79 RMS= 0.67780E-02 Markov E=    -120.660072544287     t=      925.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15043 E=    -120.221244382443     steps=  110 RMS= 0.73547E-02 Markov E=    -120.660072544287     t=      925.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15044 E=    -120.309878595773     steps=  109 RMS= 0.60610E-02 Markov E=    -120.660072544287     t=      925.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15045 E=    -120.832479528616     steps=  138 RMS= 0.78883E-02 Markov E=    -120.660072544287     t=      925.2
guidesymopt> initial guidesym value for identity orientation=    -20.39065430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77020271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71936852     iterations=    12 aa    -0.804186        -2.21488         1.13290    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82119188     iterations=    14 aa      1.33256        0.790736        -1.48763    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91823399     iterations=     7 aa     -1.66271        0.264161       -0.510601    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37030802     iterations=    10 aa    -0.524709        0.816535       -0.320051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97484443     iterations=     8 aa     -1.75547         1.10899        0.354210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76998588     iterations=     8 aa      2.34164       -0.816344E-02    -1.13119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81355983     iterations=     8 aa      1.36767        0.146726         2.48796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86681408     iterations=     9 aa    -0.844444       -0.373794       -0.484203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77020271     iterations=     6 aa     0.946762        -2.04162        -1.65616    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37030802     iterations=    17 aa     -1.13404       -0.382157         2.08358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06504211     iterations=    19 aa     0.748388       -0.198837         1.25296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91823399     iterations=    13 aa     0.616136         1.60889         1.60752    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82119188     iterations=     8 aa     -1.81281       -0.864616        -1.38361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91823399     iterations=    22 aa    -0.729991        -1.74752         1.45551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81355983     iterations=     7 aa      1.95949         1.52408        -1.25415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06504211     iterations=    21 aa     -2.18288         1.13274        0.393652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91823399     iterations=     9 aa     0.790215         1.46219         1.41599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61172114     iterations=    15 aa    -0.294474        -1.31821        -2.41199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78866743     iterations=     8 aa     0.910896        -1.37539         1.37655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61172114     iterations=     9 aa     0.962507        0.730835         1.95308    
guidesymopt> BEST orientation guidesym value     -21.37030802     for aa    -0.5247094926        0.8165352428       -0.3200511881     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8324795     RMS=    0.7888310069E-02
guidesymcheck> mean and sd:         0.4451256575        0.3558657661 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348167521        0.3565293147 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15046 E=    -120.826185484462     steps=   99 RMS= 0.71471E-02 Markov E=    -120.832479528616     t=      925.3
guidesymopt> initial guidesym value for identity orientation=    -20.42444457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91336781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54150103     iterations=     8 aa      1.53856       -0.585273         1.81345    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91336781     iterations=    10 aa     -1.05975       -0.108408       -0.978960    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91100754     iterations=    24 aa    -0.121278        -1.01645         1.44074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85669758     iterations=    19 aa    -0.940144         1.93313        0.202480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76018758     iterations=    11 aa      1.62474       -0.581102       -0.438464    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04564008     iterations=    10 aa     -1.71250         1.70669        0.123147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48639093     iterations=     8 aa      1.62023        0.498056         1.49936    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39926065     iterations=    10 aa    -0.361585        0.915987       -0.695713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62345103     iterations=    17 aa      2.26003        -2.55164       -0.150165    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77746249     iterations=    10 aa     -2.06347         1.65991         1.48944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74912869     iterations=    10 aa      2.85335       -0.518157        0.430652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23281687     iterations=    11 aa    -0.645652         1.11044         2.58133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47749505     iterations=    12 aa    -0.605840         2.82584       -0.779390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56807989     iterations=    12 aa    -0.284605       -0.132236E-01    -1.91883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76230579     iterations=    10 aa     0.956177        0.464818        0.455061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23281687     iterations=    14 aa      1.42155        -2.32569         1.33232    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39926065     iterations=    19 aa      1.72019        -1.34548        0.173879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86758618     iterations=    14 aa      1.41043       -0.703073        -1.02885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86758618     iterations=    12 aa     -1.08868         1.66897        -1.68923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59119521     iterations=     9 aa     -2.63577        0.792263        0.812117    
guidesymopt> BEST orientation guidesym value     -21.39926065     for aa    -0.3615853691        0.9159866060       -0.6957130226     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8261855     RMS=    0.7147093398E-02
guidesymcheck> mean and sd:         0.4352191763        0.3533034486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5125844627        1.5125844627       -3.5986681161
guidesymcheck> mean and sd:         0.4304826045        0.3534356214 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15047 E=    -120.284865406158     steps=  108 RMS= 0.69692E-02 Markov E=    -120.826185484462     t=      925.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15048 E=    -119.553593712085     steps=   92 RMS= 0.49338E-02 Markov E=    -120.826185484462     t=      925.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15049 E=    -120.784435687219     steps=   88 RMS= 0.70275E-02 Markov E=    -120.826185484462     t=      925.5
guidesymopt> initial guidesym value for identity orientation=    -20.40484449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89179517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64926386     iterations=     9 aa     0.390730        -1.00958        -1.42024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27153090     iterations=    13 aa    -0.743460        -2.17528        0.617193    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02771442     iterations=    17 aa      1.07691       -0.354360        0.977548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55233924     iterations=     9 aa     -2.50357       -0.771106        0.271514    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27153090     iterations=    11 aa     0.355771        -2.45300         1.06053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80511338     iterations=     8 aa    -0.943246        0.559048E-01    0.589115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76796395     iterations=    10 aa     -1.13875        -1.03814       -0.905778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79078663     iterations=     8 aa     0.398509         1.22661         1.87865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75025282     iterations=    10 aa     0.705918        -1.15968       -0.245706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88655435     iterations=    10 aa     -1.12406        0.471491        -1.87295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88655435     iterations=    14 aa     -1.12021        0.519362        -1.93671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55233924     iterations=     8 aa     0.275225       -0.603340        -2.06434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02771442     iterations=    12 aa     0.878476         2.17749        -1.25282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57844034     iterations=     9 aa     0.534278         1.72566       -0.540483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76796395     iterations=     8 aa      2.26698       -0.862182        -2.19064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75025282     iterations=    15 aa     -1.11709        -1.39972        -2.18298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89009059     iterations=    10 aa    -0.668520       -0.623540        0.151528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75025282     iterations=    14 aa    -0.568841        -1.49197        -1.73110    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02771442     iterations=    16 aa     -1.94646        -1.96837         1.65912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51041478     iterations=     9 aa    -0.353908         1.72937        -1.04867    
guidesymopt> BEST orientation guidesym value     -21.27153090     for aa     0.3557712085        -2.452999233         1.060534409     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7844357     RMS=    0.7027512535E-02
guidesymcheck> mean and sd:         0.4501442656        0.3121289301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4844901109        0.3882054533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0621051719        2.7658100386       -3.6672810661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15050 E=    -120.114927895045     steps=   72 RMS= 0.69492E-02 Markov E=    -120.784435687219     t=      925.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15051 E=    -120.763280503606     steps=   78 RMS= 0.73396E-02 Markov E=    -120.784435687219     t=      925.7
guidesymopt> initial guidesym value for identity orientation=    -20.54547151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75350308    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93772979     iterations=    17 aa      1.27509         1.71344        0.325950    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18885667     iterations=    17 aa     -1.02868        -2.06559        0.435669    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39101144     iterations=    16 aa     0.304106         1.10656        -1.89937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18885667     iterations=    15 aa    -0.312252E-01    0.997082         1.68993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57165835     iterations=     7 aa      1.50825         1.23614         2.07742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18885667     iterations=     9 aa    -0.182673        -2.40695        0.809797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72468324     iterations=     8 aa    -0.720703        -1.63112         1.88649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18885667     iterations=    15 aa     0.511531E-01    0.972550         1.53668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57165835     iterations=    11 aa     0.853414        -1.23893       -0.455891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75350308     iterations=    17 aa     0.268842       -0.759866E-01    -2.85893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56603613     iterations=    31 aa     0.117421       -0.586568E-01     2.40106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68914398     iterations=    13 aa    -0.479710       -0.942240E-01     1.64427    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39101144     iterations=    17 aa    -0.403138        0.895420       -0.650602    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68785831     iterations=    11 aa    -0.172692        -1.18127         2.10860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54839843     iterations=     9 aa      1.72783       -0.457980         2.02801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93772979     iterations=    10 aa    -0.998787         1.06447        -2.58770    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39101144     iterations=    14 aa     0.361567         1.10939        -1.98162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94483050     iterations=     9 aa     -1.37735         1.98252         1.32836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72468324     iterations=     5 aa      1.18227        -1.43368        -1.21265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76558402     iterations=    10 aa    -0.547258         1.64623        -2.28195    
guidesymopt> BEST orientation guidesym value     -21.39101144     for aa     0.3615670606         1.109388535        -1.981620692     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7632805     RMS=    0.7339597958E-02
guidesymcheck> mean and sd:         0.4060836489        0.3162377346 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4015881571        0.3278235471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5215097856        1.7553352682       -3.5917252404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15052 E=    -120.551046721220     steps=   77 RMS= 0.77851E-02 Markov E=    -120.763280503606     t=      925.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15053 E=    -120.765030423419     steps=   81 RMS= 0.54011E-02 Markov E=    -120.763280503606     t=      925.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15054 E=    -120.375840004044     steps=   95 RMS= 0.75796E-02 Markov E=    -120.765030423419     t=      925.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15055 E=    -120.291318829993     steps=  110 RMS= 0.79571E-02 Markov E=    -120.765030423419     t=      925.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15056 E=    -120.764817748750     steps=   85 RMS= 0.65159E-02 Markov E=    -120.765030423419     t=      926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15057 E=    -120.217852174631     steps=   72 RMS= 0.69398E-02 Markov E=    -120.764817748750     t=      926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15058 E=    -119.112369943709     steps=  139 RMS= 0.62769E-02 Markov E=    -120.764817748750     t=      926.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15059 E=    -120.765026606266     steps=  117 RMS= 0.45539E-02 Markov E=    -120.764817748750     t=      926.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15060 E=    -120.786430136881     steps=   79 RMS= 0.77227E-02 Markov E=    -120.765026606266     t=      926.2
guidesymopt> initial guidesym value for identity orientation=    -20.16971643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56611581    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96219497     iterations=    23 aa      1.27523        -2.34101         1.30267    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27094982     iterations=    16 aa      2.09646         1.64951         1.41430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65147464     iterations=     9 aa      1.43080         1.53607       -0.206084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20658139     iterations=     9 aa      1.46598         1.96791       -0.226188E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42730318     iterations=    12 aa     -1.23931        0.437661       -0.917506    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27094982     iterations=    17 aa    -0.896641        -1.43239         3.08779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96219497     iterations=     6 aa     -1.97363         1.87725        -1.34824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47195467     iterations=     8 aa    -0.675813        0.652089       -0.654076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56980597     iterations=    15 aa     0.220575         1.81425         1.91187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69298665     iterations=    15 aa     -2.56207       -0.686702        0.875845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56611581     iterations=    11 aa      2.19465       -0.824301        -1.13358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96219497     iterations=    10 aa      1.19056        -2.36112         1.28333    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27094982     iterations=    14 aa    -0.319940        0.965980       -0.873342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56980597     iterations=     8 aa      1.41290        0.400664        0.974715E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37869979     iterations=    13 aa     -2.39555        -1.09590        -1.58264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48796629     iterations=    18 aa     0.709636         1.11280       -0.840095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47195467     iterations=     7 aa    -0.330680        -2.58767        -1.24076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69298665     iterations=    15 aa     -1.06997         2.19140       -0.289478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44166843     iterations=     8 aa      2.80351        -1.32925        0.322365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42730318     iterations=    13 aa    -0.225483        -1.57379         2.05871    
guidesymopt> BEST orientation guidesym value     -21.27094982     for aa      2.096461356         1.649505945         1.414304528     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7864301     RMS=    0.7722662029E-02
guidesymcheck> mean and sd:         0.4250836681        0.3812736011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6344362906        1.6344362906       -3.0323582187
guidesymcheck> mean and sd:         0.4127255313        0.3620904393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5167411609        1.5221550565       -3.8507693319
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15061 E=    -120.470292965273     steps=   88 RMS= 0.65922E-02 Markov E=    -120.786430136881     t=      926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15062 E=    -120.274083319463     steps=   84 RMS= 0.59769E-02 Markov E=    -120.786430136881     t=      926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15063 E=    -120.937893626899     steps=   73 RMS= 0.62161E-02 Markov E=    -120.786430136881     t=      926.4
guidesymopt> initial guidesym value for identity orientation=    -20.29724289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93739098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68119603     iterations=    15 aa      2.49780       -0.217480         1.88634    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56406367     iterations=    14 aa     -1.24102        -1.00355        -1.09315    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24203317     iterations=    11 aa    -0.476158        -2.32908        -1.06579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39957448     iterations=     9 aa     0.269098E-01    -1.91031        -2.38381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36792838     iterations=    13 aa     -2.59545         1.33564        0.295504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53588227     iterations=    11 aa      1.62808        -1.75055        -1.68852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68119603     iterations=    15 aa    -0.823386         1.12262         1.21509    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24203317     iterations=    11 aa    -0.649015        0.748932       -0.116620    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24203317     iterations=    10 aa      1.76296        -1.24524        0.206620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24999298     iterations=    13 aa    -0.491067         1.86478        0.886576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65030285     iterations=    13 aa      1.89517        0.895378       -0.206428    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24203317     iterations=    13 aa      1.19840        -1.79624       -0.219438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58724693     iterations=     9 aa    -0.353527        0.142849         2.58165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93739098     iterations=    16 aa     -2.03388       -0.927176       -0.265234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39957448     iterations=    12 aa     -1.60947       -0.948587        0.811764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35707808     iterations=     8 aa      2.01724         2.34207       -0.854427E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24203317     iterations=    11 aa      2.32882        0.265643        0.996899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53588227     iterations=    11 aa      1.75098        0.741802       -0.222677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93739098     iterations=     8 aa     0.188647        -2.43556         1.00332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65030285     iterations=    10 aa    -0.956894         1.18157        -2.61212    
guidesymopt> BEST orientation guidesym value     -21.24203317     for aa      1.198404837        -1.796241319       -0.2194375018     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9378936     RMS=    0.6216100305E-02
guidesymcheck> mean and sd:         0.4490238740        0.4161347833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9114687750        1.9114687750       -3.6403082315
guidesymcheck> mean and sd:         0.4220067197        0.3789665641 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5997597575        1.6008783581       -3.8545005174
      21        1.8825691200        3.7940378950       -3.6403082315
guidesymcheck> suggest replacing atom       21 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15064 E=     -120.6616611931 steps=  129 RMS= 0.67316E-02                               t=      926.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15065 E=     -118.7951325440 steps=  111 RMS= 0.68455E-02                               t=      926.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15066 E=    -119.072551571746     steps=   88 RMS= 0.79290E-02 Markov E=    -120.937893626899     t=      926.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15067 E=    -120.284352071420     steps=  101 RMS= 0.76147E-02 Markov E=    -120.937893626899     t=      926.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15068 E=    -120.433958686221     steps=   93 RMS= 0.69155E-02 Markov E=    -120.937893626899     t=      926.7
guidesymopt> initial guidesym value for identity orientation=    -20.14918568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79063348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21626977     iterations=     6 aa     0.377958         2.18479         1.89843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59816518     iterations=    16 aa     -1.12394        0.974344         1.61095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54267368     iterations=    17 aa    -0.390300         1.61039        0.676738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29202457     iterations=     8 aa      1.02446       -0.105909       -0.534980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19266754     iterations=     8 aa     -1.95952        0.341333         1.64280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65326585     iterations=    20 aa      1.06459       -0.979452E-01     1.47604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33033044     iterations=     7 aa     -1.66293       -0.660537        0.786166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69747564     iterations=     7 aa     -1.01385        0.734814         2.91416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70256801     iterations=    10 aa    -0.518892       -0.637517        -1.62839    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80003092     iterations=    24 aa     0.674516         2.56544       -0.843119    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82098729     iterations=    13 aa     -1.52313        -1.96914        -1.51390    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42192666     iterations=     8 aa     0.389152         1.38378        -2.83759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54267368     iterations=     8 aa     0.934562        -1.38305         1.24690    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84705498     iterations=     8 aa    -0.636615E-01     1.08064        -1.26680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82098729     iterations=     8 aa     -1.31855       -0.762656         2.41038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79063348     iterations=    16 aa      1.42032        -2.32474         1.34413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08598585     iterations=    13 aa     -1.17229       -0.329557        0.572256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39738961     iterations=     6 aa    -0.603675        -1.45046        -1.70095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80003092     iterations=    10 aa      1.12464         2.48859       -0.942282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17143847     iterations=    10 aa     0.405187         1.79817        0.229684    
guidesymopt> BEST orientation guidesym value     -20.84705498     for aa    -0.6366151754E-01     1.080635065        -1.266798623     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4339587     RMS=    0.6915460918E-02
guidesymcheck> mean and sd:         0.4578623730        0.3924178969 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.7097529856        1.7097529856       -3.8582582892
      21        2.3439190753        2.3439190753       -3.6575831164
guidesymcheck> suggest replacing atom       21 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15069 E=     -119.5621250100 steps=   62 RMS= 0.79031E-02                               t=      926.8
guidesymcheck> suggest replacing atom       25 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15070 E=     -119.8858738299 steps=  131 RMS= 0.70208E-02                               t=      926.9
guidesymcheck> mean and sd:         0.4802235013        0.3944067770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0080438633        4.3519629386       -3.0655663687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15071 E=    -119.753327851651     steps=  119 RMS= 0.76293E-02 Markov E=    -120.433958686221     t=      926.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15072 E=    -120.429209266087     steps=   70 RMS= 0.75950E-02 Markov E=    -120.433958686221     t=      927.0
guidesymopt> initial guidesym value for identity orientation=    -20.18276407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84379414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29371273     iterations=     7 aa     0.501339        0.686867E-01    -2.90293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54721061     iterations=    14 aa      2.19138       -0.588738        -1.00292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39213121     iterations=     6 aa     -2.29564        0.716985        -1.59108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58866559     iterations=     9 aa      1.53965        -1.04023         1.79305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29371273     iterations=    11 aa    -0.488840        0.550647E-01     2.80435    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47450533     iterations=     7 aa    -0.756741         1.56087        -2.35227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47450533     iterations=     7 aa     -1.27910       -0.171743E-01   -0.521245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47268650     iterations=    10 aa     0.697142E-01    0.568040        -2.05505    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73688004     iterations=    13 aa     0.724374        -2.40338        0.860543    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84379414     iterations=    14 aa     0.682382        0.620578        0.125480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56081569     iterations=    13 aa      1.51028        0.677696        -1.44422    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88063687     iterations=    19 aa     -1.00932        0.291870        0.974535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46985259     iterations=    19 aa     -1.00150       -0.413688         2.53295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84475006     iterations=    18 aa     -1.99190         1.42366        0.162920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50824914     iterations=     7 aa      1.44915       -0.664085E-01   -0.385351    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88063687     iterations=    16 aa      2.33139        0.361033         1.06908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84379414     iterations=    10 aa     -1.83866        -1.24610       -0.824006E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44113627     iterations=     8 aa     -1.40739         1.15317        0.341926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58866559     iterations=    16 aa     -1.06098         1.42578         1.26920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44658874     iterations=     7 aa    -0.792045       -0.791666         1.89438    
guidesymopt> BEST orientation guidesym value     -20.88063687     for aa      2.331388884        0.3610334640         1.069077346     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4292093     RMS=    0.7595000498E-02
guidesymcheck> mean and sd:         0.4826657471        0.3991817002 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0902637240        2.0902637240       -3.6466495600
guidesymcheck> mean and sd:         0.4595975195        0.3925161865 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.6672201533        1.6914027370       -3.8479918496
      21        2.3783002159        4.4685639399       -3.6466495600
guidesymcheck> suggest replacing atom       21 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15073 E=     -119.3391373197 steps=   70 RMS= 0.64896E-02                               t=      927.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15074 E=     -119.8858893769 steps=  143 RMS= 0.65358E-02                               t=      927.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15075 E=    -118.723281882423     steps=  100 RMS= 0.61720E-02 Markov E=    -120.429209266087     t=      927.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15076 E=    -119.626249290982     steps=  102 RMS= 0.61955E-02 Markov E=    -120.429209266087     t=      927.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15077 E=    -118.831571080765     steps=   97 RMS= 0.61467E-02 Markov E=    -120.429209266087     t=      927.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15078 E=    -119.576349145650     steps=  134 RMS= 0.46278E-02 Markov E=    -120.429209266087     t=      927.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15079 E=    -120.084135818516     steps=   76 RMS= 0.62829E-02 Markov E=    -120.429209266087     t=      927.4
guidesymopt> initial guidesym value for identity orientation=    -20.30303721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92258723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82220174     iterations=    17 aa     0.432473        0.653627        0.562510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89257913     iterations=    14 aa     0.159069        -1.03849       -0.957491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71170773     iterations=    12 aa      1.72787        -2.21419        0.850705E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93430243     iterations=    14 aa     0.563302       -0.427630        0.425332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76433387     iterations=    10 aa      1.66997        0.436896        -1.87048    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92258723     iterations=    19 aa    -0.619029        -1.80015         1.45448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75937382     iterations=    13 aa     0.906723        0.213415E-01     1.18431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92258723     iterations=    12 aa      1.27737        -1.08465        -1.49444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83914682     iterations=    17 aa      1.65675       -0.328975       -0.202738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78184054     iterations=    11 aa     -2.12532         1.60576         1.55686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59891774     iterations=    10 aa     -1.33925       -0.531637       -0.175484E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89257913     iterations=    10 aa    -0.459197        -1.11649        -1.92159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41274487     iterations=    10 aa     0.382685        -1.58279        -1.10043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82718684     iterations=     9 aa     -1.23183        -1.77167        -1.57419    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00986931     iterations=    12 aa    -0.882769        0.391407        -2.16607    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23008642     iterations=    11 aa    -0.364031        -2.31293       -0.955232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71854940     iterations=    12 aa      1.48504        -1.07163         1.86309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73392036     iterations=     6 aa     -1.01535       -0.414879         1.28559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92258723     iterations=    32 aa      1.16045        -1.30477        -1.69886    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23008642     iterations=    30 aa      1.03387        -1.91317       -0.254844    
guidesymopt> BEST orientation guidesym value     -21.23008642     for aa      1.033865475        -1.913173621       -0.2548438722     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0841358     RMS=    0.6282946723E-02
guidesymcheck> mean and sd:         0.4820789904        0.3824614646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4460581941        0.3541969794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5256699574        2.4956266766       -3.3766780660
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15080 E=    -120.086933935168     steps=   61 RMS= 0.65234E-02 Markov E=    -120.084135818516     t=      927.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15081 E=    -119.886476675251     steps=  107 RMS= 0.54202E-02 Markov E=    -120.086933935168     t=      927.6
guidesymopt> initial guidesym value for identity orientation=    -20.99844954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44465666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44465666     iterations=    15 aa    -0.500207         2.26072         1.15286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04808033     iterations=    12 aa      1.74845       -0.169590        0.566904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22797122     iterations=    18 aa      2.63171         1.67785       -0.230261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79695859     iterations=     6 aa      2.16008        -1.80783        0.466507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99064958     iterations=    14 aa      1.78445         1.84013       -0.451968    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44465666     iterations=    10 aa    -0.943662       -0.525703       -0.502013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15425492     iterations=    10 aa     0.178995       -0.172650       -0.528986    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.85932919     iterations=    13 aa     -1.02105        0.123342         1.32006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.31504843     iterations=     8 aa    -0.340090        0.947534         2.35588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22797122     iterations=     8 aa     -2.89452        0.904867        0.158179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15425492     iterations=    12 aa     0.165970       -0.187939       -0.688227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.44465666     iterations=    19 aa     -1.21879        0.243663        -1.75124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.44465666     iterations=    10 aa    -0.524889       -0.943974        0.499608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24813245     iterations=     8 aa    -0.700936        -1.97791        0.673221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17378447     iterations=    12 aa      1.30750        0.732107        0.560083    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88020455     iterations=     7 aa    -0.490812        -1.80765        -1.81248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99064958     iterations=     8 aa      2.73692        0.478791       -0.853972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29239919     iterations=     7 aa     0.729153       -0.879968       -0.336273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.31504843     iterations=    16 aa     -2.38722       -0.401127       -0.464569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.31504843     iterations=    11 aa    -0.868352        -2.27287        0.514969    
guidesymopt> BEST orientation guidesym value     -21.85932919     for aa     -1.021046640        0.1233415846         1.320058774     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8864767     RMS=    0.5420168535E-02
guidesymcheck> mean and sd:         0.3853416164        0.3172774630 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.3747515572        1.3747515572       -3.5047936045
guidesymcheck> mean and sd:         0.4043385528        0.3423760039 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15082 E=    -119.724562357982     steps=  120 RMS= 0.65823E-02 Markov E=    -119.886476675251     t=      927.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15083 E=    -120.105371156745     steps=  135 RMS= 0.76773E-02 Markov E=    -119.886476675251     t=      927.7
guidesymopt> initial guidesym value for identity orientation=    -20.64447021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.84437576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.23554009     iterations=     9 aa     0.927281        0.169457         2.00323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12554906     iterations=    17 aa    -0.322429        -2.31686        0.844510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16074536     iterations=     7 aa     -2.17003        0.515311        0.513856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.19774136     iterations=    26 aa     -2.75538         1.49288         1.11495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93322116     iterations=    11 aa      2.09577        0.479748        -1.24117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83698136     iterations=     7 aa    -0.733227         2.21703         1.56492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89962064     iterations=    10 aa    -0.985813         2.81279       -0.251012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93322116     iterations=    10 aa     0.547549E-01    -1.25196        0.728315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16074536     iterations=    13 aa     -2.09216        0.718508        0.406671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11197445     iterations=     6 aa     0.470805         1.07351        0.269054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66955291     iterations=     9 aa     0.312786         1.16729       -0.392104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23554009     iterations=    13 aa     -1.05468         2.12351       -0.217652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19774136     iterations=    12 aa      2.42827        -1.39234        -1.00221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11197445     iterations=    16 aa     -2.01949       -0.573247       -0.923905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94597352     iterations=     9 aa      2.03463        0.296111        -1.79072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89962064     iterations=     8 aa     -2.44615        -1.75261        0.289674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94597352     iterations=    11 aa      1.78438        0.696219        -1.50461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12554906     iterations=    16 aa      1.03114       -0.514312        -2.02134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89962064     iterations=    14 aa     -2.92749        0.846325E-01    0.118639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70784247     iterations=    13 aa      1.09619         2.79181        0.103048    
guidesymopt> BEST orientation guidesym value     -21.84437576     for aa    -0.7710506877        -2.356592271        -1.130100150     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1053712     RMS=    0.7677298785E-02
guidesymcheck> mean and sd:         0.3555056764        0.2976916556 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3505991055        0.2964526186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6265478386        1.9834480720       -2.7359283544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15084 E=    -119.733734364077     steps=  111 RMS= 0.68795E-02 Markov E=    -120.105371156745     t=      927.8
guidesymopt> initial guidesym value for identity orientation=    -20.73074585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00383608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50425664     iterations=     8 aa      2.30404         1.42173       -0.101632    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07834638     iterations=    12 aa    -0.755905       -0.160660        -1.03761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92588596     iterations=    10 aa     -1.29172        0.396064        -2.26088    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16398752     iterations=    11 aa    -0.429565       -0.968074         1.02585    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16398752     iterations=    20 aa    -0.784582       -0.634644        0.165246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50425664     iterations=     8 aa      2.76482        0.173284       -0.378371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11823014     iterations=    20 aa    -0.804283         1.70080        -1.40976    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.76224515     iterations=     7 aa     0.199561E-01    -2.31721       -0.834191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20525823     iterations=    22 aa     -1.31908        -1.94331        0.254681    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.76224515     iterations=     9 aa    -0.981828        0.231046         1.04085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92076144     iterations=     9 aa     -1.18769        -1.70071        0.698153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09821415     iterations=     8 aa    -0.251469        -1.87972        -1.06902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01142233     iterations=    16 aa     0.741645        -3.32177        0.977094E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72832664     iterations=     8 aa     0.378441        0.400258        -2.61663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00383608     iterations=     8 aa      2.11616       -0.874522        -1.32580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.50085551     iterations=     9 aa      1.07725        0.315902         1.95304    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16398752     iterations=    12 aa      1.77138         1.18956        0.194092E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07834638     iterations=     8 aa      2.54741       -0.333137       -0.766663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91961529     iterations=    10 aa    -0.502927        -1.19402       -0.116832E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09821415     iterations=     8 aa      1.20307        -1.29413        0.186634    
guidesymopt> BEST orientation guidesym value     -21.76224515     for aa    -0.9818280926        0.2310462497         1.040845418     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7337344     RMS=    0.6879472481E-02
guidesymcheck> mean and sd:         0.3555842372        0.2787078091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3735423598        1.3735423598       -3.2501656814
guidesymcheck> mean and sd:         0.3614878944        0.2840777146 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15085 E=    -119.311501271249     steps=  153 RMS= 0.79582E-02 Markov E=    -119.733734364077     t=      928.0
guidesymopt> initial guidesym value for identity orientation=    -20.47043482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97927227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81072932     iterations=     8 aa     -1.76878        -1.32078        0.974457    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53658094     iterations=    19 aa     -2.42137       -0.334711        0.945406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60946442     iterations=    12 aa    -0.463988        0.273553E-01    0.230476    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77416918     iterations=    11 aa     -1.88883        0.907641         1.50128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91468868     iterations=    11 aa      1.76612       -0.591352        0.567389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99873258     iterations=     7 aa      2.15012        -1.05896        -1.08361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23194416     iterations=    10 aa    -0.834697        -1.22698         2.81024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00347036     iterations=     7 aa     -1.20308        -1.13653         1.88905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52787403     iterations=     8 aa    -0.560524E-01     2.95154        0.221083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77416918     iterations=     9 aa     0.532057         1.73431       -0.444359    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.53658094     iterations=    11 aa     0.667353       -0.599331        0.122187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65419219     iterations=    14 aa     0.198050        0.698421E-01     2.69667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90020150     iterations=    27 aa      2.43807       -0.600876       -0.353687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78535485     iterations=    14 aa    -0.550327         1.04883        -1.96460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90020150     iterations=     9 aa      2.47097       -0.356514       -0.272586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92481672     iterations=    12 aa      1.14836         1.68738         1.18877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09746751     iterations=    13 aa      1.46159       -0.756445       -0.575335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23194416     iterations=    20 aa     0.902000        -2.04606       -0.604549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75311402     iterations=    19 aa     -2.51768        -1.22639        0.295905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05413037     iterations=    14 aa     -1.96131        -1.87529        -1.26887    
guidesymopt> BEST orientation guidesym value     -21.53658094     for aa     0.6673528075       -0.5993310713        0.1221872246     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3115013     RMS=    0.7958185687E-02
guidesymcheck> mean and sd:         0.3885965234        0.3542991491 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.7661421384        1.7661421384       -3.4654687696
       6        1.8339727448        1.8339727448       -3.6277373446
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15086 E=     -119.3368480766 steps=   55 RMS= 0.67802E-02                               t=      928.0
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15087 E=     -118.1642111714 steps=   68 RMS= 0.76994E-02                               t=      928.1
guidesymcheck> mean and sd:         0.3938347726        0.3336832145 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7626689152        2.1953482430       -2.8355845490
guidesymcheck> new minimum improves the energy from     -119.3115013     to     -119.3368481    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15088 E=    -119.329953909641     steps=   75 RMS= 0.61931E-02 Markov E=    -119.336848076591     t=      928.1
guidesymopt> initial guidesym value for identity orientation=    -20.62568894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03441838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75814100     iterations=     7 aa     -1.40814        -1.11431        -1.52780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81659411     iterations=     9 aa     -1.89681         2.11745       -0.363487    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43630841     iterations=    11 aa     -2.41091       -0.833633         1.11791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43630841     iterations=    17 aa     0.867268       -0.324214        0.852840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.22243453     iterations=    13 aa     0.583686        0.416040       -0.946481E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74026441     iterations=    10 aa      2.48721        0.285622        0.116048E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58593438     iterations=     7 aa    -0.483434       -0.867559        -1.11237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.40586433     iterations=    11 aa    -0.426375        0.910284       -0.911734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54336103     iterations=     8 aa      1.72586        -1.68090        0.699849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67962428     iterations=    10 aa     0.114515       -0.164925E-02     1.32364    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.43630841     iterations=     7 aa      1.05893         2.33969        -1.14046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61541956     iterations=     6 aa     -2.38004        0.441981       -0.706042E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10648536     iterations=    21 aa      1.32101        0.775683        0.648374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22243453     iterations=     9 aa     -1.88201         2.23501        -1.09343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79099859     iterations=     7 aa      2.12957        0.126047        -1.81054    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43630841     iterations=    13 aa     -1.30074         1.83621       -0.149117    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17099906     iterations=    10 aa     0.391863E-01    -2.42863         1.96672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74167283     iterations=    11 aa     -2.18180        0.472631       -0.279130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81102667     iterations=    13 aa     -1.13609        0.820508       -0.137463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99759341     iterations=    10 aa     0.253693        0.905647        -1.56969    
guidesymopt> BEST orientation guidesym value     -21.43630841     for aa     0.8672682005       -0.3242139074        0.8528403851     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3299539     RMS=    0.6193086690E-02
guidesymcheck> mean and sd:         0.4289002232        0.4262242997 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.8201957221        1.8201957221       -3.5552433325
      33        2.1378452161        2.1378452161       -3.4389893579
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15089 E=     -118.6099993338 steps=   85 RMS= 0.79924E-02                               t=      928.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15090 E=     -119.3292781055 steps=   50 RMS= 0.73618E-02                               t=      928.2
guidesymcheck> mean and sd:         0.4207353938        0.3979395857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8297204619        2.4237926636       -3.5640952386
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15091 E=    -118.994214794535     steps=  111 RMS= 0.79892E-02 Markov E=    -119.329953909641     t=      928.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15092 E=    -118.499144939188     steps=  108 RMS= 0.67904E-02 Markov E=    -119.329953909641     t=      928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15093 E=    -119.076067847582     steps=   80 RMS= 0.67092E-02 Markov E=    -119.329953909641     t=      928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15094 E=    -119.982389793013     steps=  107 RMS= 0.72377E-02 Markov E=    -119.329953909641     t=      928.5
guidesymopt> initial guidesym value for identity orientation=    -20.92393814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59130311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96334432     iterations=    16 aa      1.47129        0.662351        0.853512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82206575     iterations=    11 aa     0.720778         1.52983        0.517110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.35268946     iterations=     8 aa    -0.458834        -1.15848        0.904274    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59130311     iterations=    11 aa     -1.05890       -0.215819         1.56527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14944748     iterations=     9 aa     0.148775       -0.139664         2.61145    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59130311     iterations=    13 aa     0.474650        -2.24520       -0.777585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03111949     iterations=    11 aa    -0.425937E-02    -2.44995         1.45534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.35268946     iterations=     8 aa    -0.863636       -0.830486        0.157412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.31636329     iterations=    23 aa    -0.846645        -2.33797        0.487323    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59130311     iterations=    14 aa      2.23670         1.01180         1.12952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97837742     iterations=    10 aa    -0.715830        0.990749        0.348070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.50008588     iterations=    13 aa     -2.12355        0.665462        0.692517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.50008588     iterations=     9 aa      1.19195        0.225802         1.97374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.50008588     iterations=     8 aa     0.306714       -0.973518       -0.651384    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.59130311     iterations=    15 aa      2.13255       -0.592874        0.432810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22820120     iterations=     9 aa    -0.188421       -0.850765        0.651135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83145657     iterations=     8 aa      1.19526        -1.51486         1.29079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.31636329     iterations=    15 aa     0.770323       -0.578097        -2.48696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07085855     iterations=     8 aa     -1.32028        0.366433         1.18766    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.59130311     iterations=    14 aa     -1.50060        -2.27736        -1.41886    
guidesymopt> BEST orientation guidesym value     -21.59130311     for aa     -1.500597966        -2.277364909        -1.418864705     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9823898     RMS=    0.7237747716E-02
guidesymcheck> mean and sd:         0.4278613006        0.2948277473 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4130623295        0.3080725395 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.4432594980        2.3352606545       -3.3853788529
      21        1.6911139318        2.9144090075       -3.3837179773
guidesymcheck> suggest replacing atom       21 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15095 E=     -118.5980423776 steps=   59 RMS= 0.45885E-02                               t=      928.5
guidesymcheck> suggest replacing atom       18 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15096 E=     -119.9849787533 steps=   49 RMS= 0.73220E-02                               t=      928.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15097 E=    -118.947296986956     steps=  131 RMS= 0.78473E-02 Markov E=    -119.982389793013     t=      928.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15098 E=    -119.972910379479     steps=  110 RMS= 0.56023E-02 Markov E=    -119.982389793013     t=      928.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15099 E=    -119.329523013070     steps=  100 RMS= 0.50362E-02 Markov E=    -119.982389793013     t=      928.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15100 E=    -119.730634367797     steps=   62 RMS= 0.67914E-02 Markov E=    -119.982389793013     t=      928.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15101 E=    -118.879372270393     steps=   95 RMS= 0.71509E-02 Markov E=    -119.982389793013     t=      928.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15102 E=    -119.984467978012     steps=   61 RMS= 0.66424E-02 Markov E=    -119.982389793013     t=      928.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15103 E=    -120.140633487873     steps=   93 RMS= 0.61470E-02 Markov E=    -119.984467978012     t=      929.0
guidesymopt> initial guidesym value for identity orientation=    -21.01142690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21816900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33455345     iterations=    12 aa     0.788253       -0.581186       -0.154119    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61434441     iterations=    27 aa     0.932545       -0.253247        0.956929    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.65891788     iterations=    12 aa     0.994600E-01    -2.37758       -0.915693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21815937     iterations=    15 aa      2.04229        -2.43141       -0.209527    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.65891788     iterations=    11 aa     0.324589        -2.31966       -0.822777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77250058     iterations=     9 aa     0.260299        0.788851       -0.405652    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.61434441     iterations=    12 aa     -2.22769        0.510360        0.603598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.49685664     iterations=    11 aa     -2.51843        0.702260       -0.842174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72737495     iterations=     8 aa    -0.621031         2.02237        0.476615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21815937     iterations=    32 aa      3.04561        0.225146       -0.168333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.32464277     iterations=     8 aa     -2.15955       -0.885751         1.49424    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.61434441     iterations=     8 aa     -2.02863        0.953745        0.376486    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.65891788     iterations=    13 aa      1.58322        -1.54107       -0.122268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.61434441     iterations=     8 aa      1.03235        0.463173E-01     1.52323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12610601     iterations=    12 aa      1.58784        0.169359        0.205004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90667245     iterations=     8 aa     0.263169        0.269808        -1.25643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80762640     iterations=     8 aa      1.85996        0.131771        -2.00686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.32464277     iterations=     6 aa      1.15196       -0.441198        0.843162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12610601     iterations=     9 aa     -1.53331        0.240927       -0.206464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.43175962     iterations=    14 aa    -0.878965         1.28065        -2.87843    
guidesymopt> BEST orientation guidesym value     -21.65891788     for aa     0.9946004244E-01    -2.377582414       -0.9156934856     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1406335     RMS=    0.6147033709E-02
guidesymcheck> mean and sd:         0.4357781697        0.3238783896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4136789663        0.3177871751 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.4320553889        2.7846611307       -3.2848845700
      21        1.5122896222        2.4806461857       -3.7738660206
guidesymcheck> suggest replacing atom       21 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15104 E=     -118.1365292773 steps=   49 RMS= 0.77918E-02                               t=      929.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15105 E=     -120.1410239323 steps=   58 RMS= 0.58042E-02                               t=      929.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15106 E=    -119.882325019475     steps=  122 RMS= 0.76596E-02 Markov E=    -120.140633487873     t=      929.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15107 E=    -119.673575344126     steps=   85 RMS= 0.74519E-02 Markov E=    -120.140633487873     t=      929.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15108 E=    -119.419665784967     steps=  103 RMS= 0.78654E-02 Markov E=    -120.140633487873     t=      929.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15109 E=    -120.096612304387     steps=   64 RMS= 0.48434E-02 Markov E=    -120.140633487873     t=      929.3
guidesymopt> initial guidesym value for identity orientation=    -20.98876658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.80562801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.51888042     iterations=    17 aa    -0.425005       -0.914714        0.824315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09591323     iterations=     9 aa     0.638299         1.42452         1.72337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92848273     iterations=    10 aa     0.293827        0.262042        -1.35198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.51888042     iterations=     9 aa    -0.426403       -0.913806        0.821326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84793033     iterations=     9 aa     0.464153        -1.82152        0.442563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.51888042     iterations=    12 aa    -0.921753       -0.366210       -0.565980    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.80562801     iterations=     9 aa     -1.01512       -0.518800E-01     1.35527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.48313766     iterations=     9 aa     0.722782        0.215215       -0.838972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95259482     iterations=     8 aa     -2.51907        0.860407        0.936807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.51888042     iterations=     6 aa     0.163188         2.31239        0.895934    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.80562801     iterations=    14 aa      2.30218       -0.882391E-01    0.698396    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.80562801     iterations=     8 aa      1.21928        -1.86741       -0.340002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18298072     iterations=     8 aa     -2.26684         2.12084        0.207159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98664073     iterations=    27 aa     0.241658       -0.279008        -1.02758    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.80562801     iterations=    11 aa      2.15229       -0.636526        0.436906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84201165     iterations=    10 aa      1.26622        0.635191        -1.87270    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.80562801     iterations=    20 aa      1.93482        -1.08007        0.194745    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.80562801     iterations=    11 aa    -0.913237        0.279209        0.717704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.61459464     iterations=    17 aa     0.148779         2.37120       -0.908441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84384901     iterations=    15 aa      1.54281       -0.626243        -1.34872    
guidesymopt> BEST orientation guidesym value     -21.80562801     for aa     -1.015122588       -0.5187998212E-01     1.355270327     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0966123     RMS=    0.4843431108E-02
guidesymcheck> mean and sd:         0.3958814337        0.3203261478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5499724528        1.5499724528       -3.1949792147
guidesymcheck> mean and sd:         0.4070609216        0.3179181519 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15110 E=    -119.493852459975     steps=   73 RMS= 0.76286E-02 Markov E=    -120.096612304387     t=      929.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15111 E=    -119.619800766571     steps=  129 RMS= 0.56211E-02 Markov E=    -120.096612304387     t=      929.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15112 E=    -120.096417817077     steps=   76 RMS= 0.64746E-02 Markov E=    -120.096612304387     t=      929.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15113 E=    -120.011992626098     steps=   67 RMS= 0.79465E-02 Markov E=    -120.096417817077     t=      929.6
guidesymopt> initial guidesym value for identity orientation=    -21.13826512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88920843    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.88920843     iterations=    18 aa    -0.913186        0.297173        0.728165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.41547906     iterations=    15 aa      1.67610        0.961316        -2.51581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.53203162     iterations=    10 aa     -2.02808        0.949510        0.395652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.44511061     iterations=    12 aa     -2.11239        -1.24067       -0.170716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99257354     iterations=    11 aa    -0.260008        -1.59098         2.28128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05495995     iterations=     9 aa     0.509406        -1.91437        -1.85991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.34900430     iterations=     9 aa     -1.74511         2.53748        0.194396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.53203162     iterations=    10 aa      1.08290        0.491967         2.22590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.53203162     iterations=    12 aa     0.824870       -0.458286        0.537123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21090040     iterations=     9 aa     0.560866        0.405164        0.654598    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.88920843     iterations=    13 aa      1.78561        -1.29520        0.903483E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06923178     iterations=     8 aa     0.318319       -0.995753E-01   -0.220174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.26861771     iterations=    13 aa     -1.51619         1.16831         1.20312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28334732     iterations=    11 aa     0.467574E-01     1.20533         1.31160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.50713701     iterations=    11 aa     0.446914       -0.820294       -0.351364E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.53203162     iterations=    11 aa     -2.11940        0.771761        0.490885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.53203162     iterations=    21 aa     0.863609       -0.398172        0.675871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99257354     iterations=    11 aa     0.106584        -2.59106        -1.79140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.41547906     iterations=    13 aa      2.16802        0.427305         1.59659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21090040     iterations=    10 aa     0.632814        0.248586        0.171877    
guidesymopt> BEST orientation guidesym value     -21.88920843     for aa    -0.9131857331        0.2971733536        0.7281648939     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0119926     RMS=    0.7946485265E-02
guidesymcheck> mean and sd:         0.3961866438        0.3150790163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6350281075        1.6350281075       -3.2005015861
guidesymcheck> mean and sd:         0.3838804390        0.2910815983 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2773543502        2.9123824577       -3.2005015861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15114 E=    -119.617974778761     steps=  125 RMS= 0.64015E-02 Markov E=    -120.011992626098     t=      929.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15115 E=    -119.575126327887     steps=   78 RMS= 0.72645E-02 Markov E=    -120.011992626098     t=      929.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15116 E=    -120.082506374258     steps=  148 RMS= 0.66364E-02 Markov E=    -120.011992626098     t=      929.8
guidesymopt> initial guidesym value for identity orientation=    -20.93893074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52413791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84542711     iterations=     8 aa    -0.778629E-01    -1.90858       -0.811786    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52413791     iterations=    22 aa     0.753173       -0.552989        0.143946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.26883339     iterations=    13 aa     0.119034        0.825239         1.31547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01180481     iterations=    14 aa    -0.294366        0.132740        0.172808    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52413791     iterations=    14 aa     -2.31099        0.790538E-01    0.729760    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.26883339     iterations=    22 aa     0.799102        -2.53054        0.980229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.26883339     iterations=    10 aa     0.464519        -2.55191        0.895856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.26883339     iterations=    10 aa     0.823842        0.645759E-01    -1.23973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.40513435     iterations=    10 aa    -0.654223       -0.731068        0.167030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26883339     iterations=    16 aa     0.857409       -0.767344E-01    -1.55392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85995798     iterations=    10 aa    -0.845126         1.47938        0.715889    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.61096358     iterations=     9 aa     0.873272         1.15320        -2.74381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.26883339     iterations=    10 aa    -0.300937        0.914872         2.17195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26883339     iterations=    11 aa     -2.24984       -0.837220       -0.358156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.52413791     iterations=    19 aa    -0.666884         2.18010       -0.613040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.40513435     iterations=    12 aa     -1.04992       -0.781499E-01    -1.23469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.52413791     iterations=    14 aa     0.865137         2.39936        -1.20054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.52413791     iterations=    19 aa     -1.97453        -1.88507         1.36900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95476176     iterations=     7 aa     -1.25741        -1.24422        -2.56579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01182822     iterations=    19 aa     0.977278        -1.43269        -1.87221    
guidesymopt> BEST orientation guidesym value     -21.61096358     for aa     0.8732719572         1.153195406        -2.743806893     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0825064     RMS=    0.6636374715E-02
guidesymcheck> mean and sd:         0.4090954907        0.3212278980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.3896937571        1.3896937571       -3.6060704025
      18        1.5374547527        1.5374547527       -3.4582344342
guidesymcheck> suggest replacing atom       18 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15117 E=     -118.7307066357 steps=   67 RMS= 0.57554E-02                               t=      929.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15118 E=     -118.6455913213 steps=   86 RMS= 0.77614E-02                               t=      929.9
guidesymcheck> mean and sd:         0.4127644988        0.3147391066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15119 E=    -118.294619260841     steps=  117 RMS= 0.76922E-02 Markov E=    -120.082506374258     t=      930.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15120 E=    -119.394798586840     steps=  119 RMS= 0.67108E-02 Markov E=    -120.082506374258     t=      930.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15121 E=    -118.485052777372     steps=   93 RMS= 0.69372E-02 Markov E=    -120.082506374258     t=      930.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15122 E=    -120.084722014968     steps=   83 RMS= 0.68252E-02 Markov E=    -120.082506374258     t=      930.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15123 E=    -119.657438567675     steps=   81 RMS= 0.66787E-02 Markov E=    -120.084722014968     t=      930.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15124 E=    -119.897074446334     steps=  177 RMS= 0.57435E-02 Markov E=    -120.084722014968     t=      930.3
guidesymopt> initial guidesym value for identity orientation=    -20.97575536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53927616    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.59120512     iterations=    13 aa    -0.845945        -1.28310         2.86798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.54862779     iterations=    12 aa      3.14645        0.920007        -1.26772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87968010     iterations=    19 aa      1.07502       -0.945803        0.833142    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.55167706     iterations=    15 aa     0.785802        -1.09146         2.24669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.28337065     iterations=    16 aa     0.402233        -2.33555         1.11344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28337065     iterations=    11 aa      1.84556        -2.03820         1.52648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.53927616     iterations=     9 aa     -2.31001        0.224136        0.696293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.54862779     iterations=    12 aa     -2.36639        0.424302        0.615425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16936922     iterations=     7 aa     0.699541E-01   -0.139287         1.78689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.55167706     iterations=     6 aa      1.93498        0.947315       -0.558820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.54862779     iterations=    15 aa     0.550587       -0.612063       -0.643152E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.28337065     iterations=    12 aa    -0.137556E-01     1.13604         1.53812    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.59120512     iterations=    11 aa     0.684050        -2.13955       -0.692911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.39191772     iterations=    12 aa    -0.550195        0.956053         2.37257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.50988504     iterations=    15 aa      1.98008        0.953022       -0.339286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28337065     iterations=    16 aa     -1.27044        -1.71869        0.237865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.55167706     iterations=    11 aa     0.379579        -1.14154         1.73102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.55167706     iterations=    14 aa      2.05825        -1.93863        -1.60581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.53927616     iterations=    19 aa     -1.61604         1.52850       -0.847770E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.55167706     iterations=    18 aa    -0.447331       -0.944287        0.366808    
guidesymopt> BEST orientation guidesym value     -21.59120512     for aa     0.6840499277        -2.139551484       -0.6929110507     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8970744     RMS=    0.5743515804E-02
guidesymcheck> mean and sd:         0.3966380029        0.2678752813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3371770316        1.3371770316       -2.9897698766
guidesymcheck> mean and sd:         0.4172243625        0.3177655640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7226696149        2.4529306250       -3.4877049456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15125 E=    -119.575531025461     steps=   76 RMS= 0.67138E-02 Markov E=    -119.897074446334     t=      930.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15126 E=    -118.838801718097     steps=  109 RMS= 0.77556E-02 Markov E=    -119.897074446334     t=      930.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15127 E=    -120.002951477899     steps=  125 RMS= 0.57880E-02 Markov E=    -119.897074446334     t=      930.5
guidesymopt> initial guidesym value for identity orientation=    -20.84800603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41819777    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41819777     iterations=     9 aa     0.934357        0.489327         2.54588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91033992     iterations=    10 aa     -1.61670        -1.40734        0.290966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75015048     iterations=     7 aa     0.389796        -1.75657       -0.293352E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.62675355     iterations=    19 aa      1.89431        -1.01906        0.203517    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.62675355     iterations=    15 aa      2.25360        0.480510E-01    0.781002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14086530     iterations=    13 aa    -0.338173        0.929556       -0.213891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23000876     iterations=    10 aa    -0.332574        -1.05688        0.521421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.37382209     iterations=    15 aa     0.913981        0.951285         2.54410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13723037     iterations=    13 aa     0.966988         1.69797       -0.296687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81208773     iterations=     7 aa      1.14049        0.879821       -0.142945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.37382209     iterations=    14 aa     0.304744         2.45147        -1.11865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86332221     iterations=     7 aa    -0.831683       -0.624978        -1.77246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92216727     iterations=     8 aa    -0.334978         3.00810        0.160634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93980597     iterations=     7 aa    -0.667534        -1.17692        -1.35423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.23000876     iterations=    15 aa      2.10963        0.524961       -0.884064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94160011     iterations=     9 aa      1.11648        -1.32281        -1.31428    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.62675355     iterations=    11 aa    -0.606654        0.804697       -0.469685    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.62675355     iterations=    12 aa     0.600284        -2.15381       -0.718304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28582867     iterations=    13 aa     0.706111        -1.15532         2.55290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11468972     iterations=    12 aa    -0.833642E-01    0.863716         1.74590    
guidesymopt> BEST orientation guidesym value     -21.62675355     for aa    -0.6066538113        0.8046974344       -0.4696851458     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0029515     RMS=    0.5787990138E-02
guidesymcheck> mean and sd:         0.4107651040        0.2946046919 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3821587473        0.2438459925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15128 E=    -120.064487810596     steps=  152 RMS= 0.69069E-02 Markov E=    -120.002951477899     t=      930.6
guidesymopt> initial guidesym value for identity orientation=    -20.81037356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50299245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79355507     iterations=     8 aa     -1.03753       -0.200613        0.294058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92785746     iterations=     9 aa    -0.511866       -0.797747E-01    -1.14496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15928540     iterations=    12 aa    -0.975184        0.971638        -2.66740    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.50299245     iterations=     8 aa     0.870657       -0.212744         1.37778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73734744     iterations=     9 aa    -0.408590       -0.682264         3.00281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94454834     iterations=     6 aa     -1.62774       -0.821207        -1.26344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01142406     iterations=     8 aa     -2.27741         1.07189         1.64810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94861259     iterations=     9 aa    -0.818240         2.05036        -1.53093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73453290     iterations=    11 aa      2.80099        0.744706        0.347787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93839194     iterations=    15 aa      1.74386        0.301596        0.914762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94454834     iterations=     9 aa     0.193644        -1.67249        0.554542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90238213     iterations=     8 aa      1.15318        -1.24230        -1.13345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69446045     iterations=     8 aa     0.975581       -0.229960       -0.150762    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.58798866     iterations=     9 aa    -0.305986         1.01062        -1.09601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94861259     iterations=    12 aa     0.864755         1.18958         1.59638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04295650     iterations=     7 aa      1.64640       -0.563651         1.91399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82138898     iterations=     9 aa     -1.80072        -1.79626        0.435247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14552477     iterations=    13 aa     0.726335        0.727305        0.109734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94454834     iterations=     6 aa      2.16582       -0.665536         2.08260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95505278     iterations=    13 aa     0.372773        0.652521       -0.303338    
guidesymopt> BEST orientation guidesym value     -21.58798866     for aa    -0.3059858026         1.010618073        -1.096005343     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0644878     RMS=    0.6906887701E-02
guidesymcheck> mean and sd:         0.4162887178        0.3047452371 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4048173590        0.2825684323 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15129 E=    -118.874848319992     steps=   86 RMS= 0.73946E-02 Markov E=    -120.064487810596     t=      930.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15130 E=    -119.745382069341     steps=  128 RMS= 0.65787E-02 Markov E=    -120.064487810596     t=      930.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15131 E=    -119.125834421491     steps=   88 RMS= 0.74928E-02 Markov E=    -120.064487810596     t=      930.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15132 E=    -118.221281829018     steps=   75 RMS= 0.60563E-02 Markov E=    -120.064487810596     t=      930.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15133 E=    -120.314685131569     steps=   93 RMS= 0.73718E-02 Markov E=    -120.064487810596     t=      931.0
guidesymopt> initial guidesym value for identity orientation=    -20.81534437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44504375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98339127     iterations=     8 aa     0.736380        0.799423        0.669051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.43514379     iterations=     9 aa     0.220825         1.51068        -1.19281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14010881     iterations=    10 aa     0.808151        0.631992       -0.157806    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.65192115     iterations=    13 aa     -1.05152        0.395007E-01     1.18458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02581253     iterations=    12 aa      2.62619        -1.60236       -0.209743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.44504375     iterations=     9 aa    -0.189624       -0.903190        -1.52631    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.65192115     iterations=    10 aa      1.53710        -1.51554       -0.106692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91346155     iterations=     7 aa     -1.45808        -1.10706        0.448426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88284593     iterations=     9 aa     -1.06322        0.423140         2.90416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18018643     iterations=     8 aa     -1.87479        -1.89715        -1.33693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02693468     iterations=    10 aa      1.24884         1.55913        -1.46103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.44504375     iterations=    20 aa     0.892884         2.35795       -0.914753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02693468     iterations=     9 aa     -1.01047        -1.29282        -1.65741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14010881     iterations=    14 aa      1.32468        -2.20635         1.41582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06810225     iterations=    11 aa     -1.44168       -0.211526        -1.89667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23401196     iterations=    19 aa     0.918926         2.03054        0.491364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23401196     iterations=    10 aa     0.289796        -1.13268         2.02481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02581253     iterations=     9 aa    -0.804268E-01   -0.128798        0.784335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23401196     iterations=    14 aa     0.702669         2.14082        0.607628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23401196     iterations=     9 aa    -0.996891       -0.138518        -1.04523    
guidesymopt> BEST orientation guidesym value     -21.65192115     for aa     -1.051516694        0.3950067907E-01     1.184577011     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3146851     RMS=    0.7371848049E-02
guidesymcheck> mean and sd:         0.3937699427        0.2820950434 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3942580084        0.2836900765 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15134 E=    -120.237196033030     steps=   65 RMS= 0.72039E-02 Markov E=    -120.314685131569     t=      931.0
guidesymopt> initial guidesym value for identity orientation=    -20.77975509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48893847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05373177     iterations=     8 aa    -0.762407        -1.46163       -0.338213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00076063     iterations=     8 aa     0.334957        -1.37574       -0.152073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83582914     iterations=     9 aa     -1.04130       -0.969447       -0.201548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13460541     iterations=    10 aa     0.685326         1.46138        -1.65322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.28175066     iterations=    17 aa     0.629500         2.09887        0.906572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22773825     iterations=     8 aa     -1.00118       -0.233009       -0.861340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13780074     iterations=    14 aa      1.13528       -0.254627        -1.71838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04426124     iterations=    10 aa     -2.09266       -0.325232       -0.396930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03119098     iterations=    10 aa    -0.552720        0.950462         2.10381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97541428     iterations=    11 aa     0.610553        0.362096E-01    -2.75219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10558462     iterations=    13 aa     0.712028        0.294506       -0.410360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94826524     iterations=    16 aa    -0.255038        -3.21889       -0.143214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94826524     iterations=     9 aa     0.822166         2.92019        0.105281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00076063     iterations=    10 aa      1.59876       -0.370773         1.62865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06975957     iterations=    11 aa     0.303121        -1.24152        0.978521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96095609     iterations=    14 aa    -0.106397       -0.495448         1.35029    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48893847     iterations=    21 aa    -0.739760         2.16320       -0.143692    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.74380861     iterations=    12 aa     0.787854        -2.05600       -0.566207    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.74380861     iterations=    16 aa     0.204861        -2.27443       -0.863004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.48893847     iterations=     8 aa     -2.40427        0.519921        0.876651    
guidesymopt> BEST orientation guidesym value     -21.74380861     for aa     0.2048606739        -2.274426275       -0.8630042982     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2371960     RMS=    0.7203875996E-02
guidesymcheck> mean and sd:         0.3485916888        0.2579679189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.1600390932        1.1600390932       -2.7153098242
guidesymcheck> mean and sd:         0.3691689698        0.2874948393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3275329749        1.6910893019       -3.6629951680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15135 E=    -120.658740279801     steps=  133 RMS= 0.73576E-02 Markov E=    -120.237196033030     t=      931.2
guidesymopt> initial guidesym value for identity orientation=    -20.81146133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.86431105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.28163124     iterations=     9 aa     -1.95529       -0.857303       -0.468011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.28630616     iterations=     8 aa      1.96090        0.417900       -0.463884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07516356     iterations=    12 aa     0.539193       -0.569927        -2.39162    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03370832     iterations=    10 aa      1.71179       -0.145025         1.76085    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.86431105     iterations=    10 aa     0.779478         3.05683         1.56939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19005641     iterations=    12 aa     0.434311        -1.90825        -1.95503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03045327     iterations=     6 aa    -0.844445         1.22515         1.14724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.32666989     iterations=    12 aa    -0.850846E-01    0.881172         1.47909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.19005641     iterations=    18 aa     -1.57700        0.327264       -0.257131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19005641     iterations=    13 aa      1.37786        0.835473        0.918736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.19005641     iterations=     8 aa      1.21867         1.15536         1.24300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03225940     iterations=    10 aa    -0.873331         1.97590        -1.48301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.28163124     iterations=    10 aa      1.16587       -0.521877E-01    -1.52777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03370832     iterations=    11 aa     0.703658        -1.25694        0.221612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.32245245     iterations=     9 aa      1.70768         1.06023       -0.400185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28163124     iterations=     7 aa     0.745896        -2.26293         1.20848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01338319     iterations=    10 aa    -0.182856        -2.50671       -0.523939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01433151     iterations=    18 aa      1.53551        0.822455         2.17915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.42090583     iterations=     7 aa     -1.06857       -0.293963E-01    -1.20953    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.86431105     iterations=     8 aa     -1.08209       -0.102737         1.37173    
guidesymopt> BEST orientation guidesym value     -21.86431105     for aa     0.7794781035         3.056833622         1.569394419     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6587403     RMS=    0.7357625535E-02
guidesymcheck> mean and sd:         0.3623160525        0.2517623036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3804841606        0.2981175058 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.3573103623        1.7785525701       -3.3093539733
      33        1.4623726327        2.5549431157       -3.5979202285
guidesymcheck> suggest replacing atom       33 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15136 E=     -118.9520537012 steps=   52 RMS= 0.73313E-02                               t=      931.2
guidesymcheck> suggest replacing atom       35 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15137 E=     -119.6699956514 steps=   55 RMS= 0.71799E-02                               t=      931.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15138 E=    -119.834326338271     steps=   65 RMS= 0.69088E-02 Markov E=    -120.658740279801     t=      931.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15139 E=    -120.419520643977     steps=   86 RMS= 0.71905E-02 Markov E=    -120.658740279801     t=      931.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15140 E=    -120.665389855004     steps=   97 RMS= 0.65314E-02 Markov E=    -120.658740279801     t=      931.4
guidesymopt> initial guidesym value for identity orientation=    -20.78128789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88669553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01865433     iterations=     9 aa    -0.820933        -3.18515        0.469639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06055974     iterations=    14 aa     -1.86676        0.344396        0.926265    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.88669553     iterations=    10 aa    -0.403870        -2.38498        -1.15819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.16038838     iterations=     8 aa      1.02811        -1.46612        0.602648E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95513740     iterations=    11 aa     -1.37886         1.45457        0.729042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04564979     iterations=    13 aa     -2.09733         1.01079       -0.888819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81621432     iterations=    13 aa     0.436526         1.37536         1.07741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08698779     iterations=    13 aa     -1.76336         2.27390       -0.872719    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.88669553     iterations=    11 aa    -0.834442        0.548154        0.152081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04931845     iterations=    14 aa     -1.62352        0.835028         1.04497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.31508689     iterations=    10 aa     -1.44457         1.66621       -0.145425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17587758     iterations=     7 aa    -0.272630E-01     2.22227        -2.13165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80778730     iterations=     8 aa    -0.955506        0.903496         1.96185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17587758     iterations=     9 aa     0.985218        -1.41921        -1.44395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90721481     iterations=    13 aa     0.633968        0.602514E-01    -2.39379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95513740     iterations=    10 aa      1.55064       -0.139862         2.15647    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.88669553     iterations=    13 aa      1.78789         2.04161         1.47559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06055974     iterations=     9 aa      1.22565       -0.618257        0.631130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.41771065     iterations=    20 aa      2.28880       -0.439124       -0.978069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.39569292     iterations=    14 aa     -1.39087         1.82251        0.128807    
guidesymopt> BEST orientation guidesym value     -21.88669553     for aa      1.787891282         2.041608418         1.475594022     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6653899     RMS=    0.6531395658E-02
guidesymcheck> mean and sd:         0.3508326534        0.2478408462 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3626556152        0.2897464131 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.3881572066        1.8960792915       -3.3503875264
      33        1.4066812804        2.3531326244       -3.5945515470
guidesymcheck> suggest replacing atom       33 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15141 E=     -118.9526721995 steps=   39 RMS= 0.72356E-02                               t=      931.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15142 E=     -119.9035588407 steps=   75 RMS= 0.63769E-02                               t=      931.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15143 E=    -119.524161612880     steps=  120 RMS= 0.66343E-02 Markov E=    -120.665389855004     t=      931.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15144 E=    -120.225221007221     steps=   62 RMS= 0.77580E-02 Markov E=    -120.665389855004     t=      931.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15145 E=    -120.058892424952     steps=   88 RMS= 0.60515E-02 Markov E=    -120.665389855004     t=      931.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15146 E=    -119.681572136345     steps=  110 RMS= 0.78283E-02 Markov E=    -120.665389855004     t=      931.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15147 E=    -119.367892443743     steps=  124 RMS= 0.75506E-02 Markov E=    -120.665389855004     t=      931.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15148 E=    -120.665817603468     steps=   71 RMS= 0.61030E-02 Markov E=    -120.665389855004     t=      931.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15149 E=    -120.655160725432     steps=   51 RMS= 0.70915E-02 Markov E=    -120.665817603468     t=      931.9
guidesymopt> initial guidesym value for identity orientation=    -20.81184867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.89751752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81556399     iterations=     9 aa    -0.709555E-01   -0.821916        -2.91718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.41680923     iterations=    11 aa      2.20393        0.278758       -0.650627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23217775     iterations=    24 aa      1.52237       -0.166453       -0.110249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79128328     iterations=    10 aa     0.375089E-01   -0.590308        -2.93317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.45796202     iterations=    13 aa     0.385625       -0.723474       -0.246725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.45796202     iterations=    10 aa     -2.52156        0.852573E-02    0.886609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00813619     iterations=     5 aa     -1.76401       -0.594138        -1.89604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27764549     iterations=    12 aa    -0.840907         1.71112        -2.78649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98450416     iterations=    10 aa    -0.307993        0.239642        -2.59980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.23217775     iterations=    17 aa    -0.305060E-01    -2.29238         2.20109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81556399     iterations=     9 aa     -2.41737        0.960291       -0.170897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98450416     iterations=    12 aa    -0.978037E-01   -0.289728         1.18084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.45796202     iterations=    11 aa    -0.830822         2.18567       -0.257668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.33749270     iterations=    11 aa      1.09040        0.722210         2.39996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10615442     iterations=    16 aa      1.21679         1.01574        -1.02161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22714996     iterations=    11 aa     -2.02905       -0.773503       -0.530068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.33749270     iterations=     8 aa    -0.287025         2.25774       -0.768547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00117124     iterations=    41 aa     0.397317        0.693474E-01     1.97631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17744796     iterations=     7 aa    -0.835454E-01    0.504811        -1.43763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10615442     iterations=     9 aa     0.232921        -1.66022        0.567603    
guidesymopt> BEST orientation guidesym value     -21.89751752     for aa    -0.4793710793        -2.385361911        -1.183225717     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6551607     RMS=    0.7091535682E-02
guidesymcheck> mean and sd:         0.3528356289        0.2460022357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3668519460        0.2880721403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3587971265        2.2890818044       -3.6000331194
      35        1.3668457413        1.8658658177       -3.3272924334
guidesymcheck> suggest replacing atom       35 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15150 E=     -119.5593617081 steps=   49 RMS= 0.71741E-02                               t=      931.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15151 E=     -118.9537324556 steps=   43 RMS= 0.47175E-02                               t=      932.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15152 E=    -119.462941065193     steps=  136 RMS= 0.63278E-02 Markov E=    -120.655160725432     t=      932.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15153 E=    -120.365906529088     steps=   84 RMS= 0.66487E-02 Markov E=    -120.655160725432     t=      932.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15154 E=    -119.642877819837     steps=  145 RMS= 0.75387E-02 Markov E=    -120.655160725432     t=      932.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15155 E=    -119.818671596096     steps=   71 RMS= 0.76440E-02 Markov E=    -120.655160725432     t=      932.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15156 E=    -118.714388463401     steps=  112 RMS= 0.60606E-02 Markov E=    -120.655160725432     t=      932.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15157 E=    -119.998350832232     steps=   83 RMS= 0.70443E-02 Markov E=    -120.655160725432     t=      932.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15158 E=    -118.926195957766     steps=   95 RMS= 0.76301E-02 Markov E=    -120.655160725432     t=      932.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15159 E=    -119.533067960379     steps=  122 RMS= 0.73341E-02 Markov E=    -120.655160725432     t=      932.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15160 E=    -120.330073536405     steps=   75 RMS= 0.65944E-02 Markov E=    -120.655160725432     t=      932.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15161 E=    -119.980663811605     steps=  150 RMS= 0.61415E-02 Markov E=    -120.655160725432     t=      932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15162 E=    -120.231798069235     steps=   94 RMS= 0.65549E-02 Markov E=    -120.655160725432     t=      932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15163 E=    -120.082938079615     steps=   77 RMS= 0.65049E-02 Markov E=    -120.655160725432     t=      932.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15164 E=    -120.516307404307     steps=   58 RMS= 0.72791E-02 Markov E=    -120.655160725432     t=      932.7
guidesymopt> initial guidesym value for identity orientation=    -20.78040804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76923139    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.76923139     iterations=    10 aa     -1.05724        0.786717E-01     1.08528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15347171     iterations=    13 aa     0.757331        0.906105        0.107735    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17806455     iterations=    17 aa      1.31824       -0.969490       -0.970185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.35972532     iterations=     8 aa     -2.13826         1.00214        0.667620    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.76923139     iterations=    10 aa    -0.704887        0.716701       -0.226178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15347171     iterations=    15 aa     -2.12035         1.06967        -1.52410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17806455     iterations=    16 aa     0.808993E-01    -2.14881        -2.18928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15347171     iterations=    13 aa     0.484065         1.09949        0.602594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17806455     iterations=    10 aa      1.49794        0.484940        0.514845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.35972532     iterations=    26 aa     0.552801       -0.684206        0.368183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99290298     iterations=    10 aa    -0.477628        0.106375        0.924119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.31711087     iterations=    18 aa      1.84951        -2.20294        -1.42888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17806455     iterations=     7 aa    -0.639985        -1.87023         1.84284    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99290298     iterations=     8 aa      2.50597       -0.968826        0.203920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91520777     iterations=    10 aa     0.865493         1.68916        -1.24310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22586725     iterations=     9 aa     0.771023       -0.583303        0.153206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09931557     iterations=     8 aa     0.939525        -2.23504         1.19477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17806455     iterations=    15 aa     0.767567        -1.68882        -1.71098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15347171     iterations=     5 aa     0.631968E-01     1.27211         1.23630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22586725     iterations=    21 aa     -2.17673        -1.38548         1.30263    
guidesymopt> BEST orientation guidesym value     -21.76923139     for aa      2.234076741       -0.5651728723E-01    0.7362608470     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5163074     RMS=    0.7279073875E-02
guidesymcheck> mean and sd:         0.3743703072        0.2879827699 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3910179367        0.3275331815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6216534160        2.5741347301       -3.5790734176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15165 E=    -120.654559341717     steps=   83 RMS= 0.75289E-02 Markov E=    -120.516307404307     t=      932.8
guidesymopt> initial guidesym value for identity orientation=    -20.91484767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.86363804    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87623175     iterations=    14 aa     0.409546        0.529255         2.08911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13458361     iterations=     8 aa    -0.183241         2.16951        -2.31113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82472877     iterations=    15 aa     -2.29064        0.228219       -0.345425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.42114272     iterations=     9 aa      1.62615         1.20620       -0.251609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10070788     iterations=    10 aa      2.34704        -1.28056        0.137123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.26715410     iterations=    14 aa    -0.438960         2.23633       -0.709278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.29729114     iterations=     9 aa     0.602881       -0.532932        0.380037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.42114272     iterations=    20 aa     0.508266         2.00733        0.610870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94120862     iterations=     9 aa    -0.428826        -2.70494        0.218702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.42114272     iterations=    12 aa     -1.31997        0.523118        -2.10785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94167806     iterations=    12 aa     -1.22207        -2.92721       -0.308579E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21962953     iterations=    12 aa     0.812275       -0.772711E-01    -1.58337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15264437     iterations=    10 aa     -1.44305        0.928322       -0.866775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88257348     iterations=     8 aa      1.07068         2.06687         2.02348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15264437     iterations=    13 aa    -0.697547        -1.87943         1.74923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25398695     iterations=    19 aa     -1.55116        -1.41727       -0.104419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.54525965     iterations=    11 aa     -1.05522        0.303740        -1.87885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12734231     iterations=    11 aa      1.10573         1.13954       -0.828554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21962953     iterations=    10 aa     -2.51932        0.793334       -0.869510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15264437     iterations=    10 aa    -0.816365        -1.77843         1.65498    
guidesymopt> BEST orientation guidesym value     -21.86363804     for aa      2.233232933       -0.1514561143        0.6919952427     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6545593     RMS=    0.7528873359E-02
guidesymcheck> mean and sd:         0.3485380230        0.2744824713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6476263083        1.6476263083       -3.3921466534
guidesymcheck> mean and sd:         0.3557159974        0.2720673933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4946363412        2.5206560763       -3.6422668443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15166 E=    -120.255992016676     steps=   76 RMS= 0.72004E-02 Markov E=    -120.654559341717     t=      932.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15167 E=    -120.653064824516     steps=   70 RMS= 0.72419E-02 Markov E=    -120.654559341717     t=      932.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15168 E=    -119.902554285528     steps=   59 RMS= 0.69894E-02 Markov E=    -120.653064824516     t=      932.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15169 E=    -120.451762447196     steps=   77 RMS= 0.59897E-02 Markov E=    -120.653064824516     t=      933.0
guidesymopt> initial guidesym value for identity orientation=    -20.84417085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50625948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03394371     iterations=     6 aa      1.91171        0.908114        -1.90505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.21251267     iterations=    14 aa     0.509224         2.45891        -2.34914    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.51735084     iterations=    21 aa      1.20950         1.89048        0.275599    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.94239217     iterations=    13 aa      1.48092        -1.57801       -0.160404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21251267     iterations=    10 aa      1.35128        0.842029        0.863126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10558901     iterations=    10 aa      1.26736        -2.13728         1.35913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.33965122     iterations=    22 aa      2.33835         1.70331        -1.23785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.33965122     iterations=    12 aa     -2.37917        0.549496        0.679339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21251267     iterations=     9 aa      1.38674       -0.768525       -0.818914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.51735084     iterations=    14 aa    -0.943891         1.00406        -2.81106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.51735084     iterations=    11 aa    -0.935518       -0.193784        -1.00897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85941578     iterations=    10 aa     -1.82511        -2.05337        0.727130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84463279     iterations=     9 aa    -0.173307       -0.394359        -2.20698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87677601     iterations=    10 aa      1.47418         1.80125        -1.81696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84605006     iterations=    12 aa     -1.32907        -1.63674        0.604181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21251267     iterations=    23 aa      1.45285       -0.564988       -0.607181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13682550     iterations=     8 aa      2.11131        -1.64131        0.506089E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08676599     iterations=    10 aa     -1.72108       -0.641241        -1.48492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.33965122     iterations=    11 aa     -1.97813        -2.34703         1.27745    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.94239217     iterations=     9 aa     0.543873         1.18742        -2.36798    
guidesymopt> BEST orientation guidesym value     -21.94239217     for aa      1.480921443        -1.578011783       -0.1604041339     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4517624     RMS=    0.5989714030E-02
guidesymcheck> mean and sd:         0.3273011610        0.2662319424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4881927207        1.4881927207       -3.3857993192
guidesymcheck> mean and sd:         0.3512138600        0.2928692832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3001016165        2.3270065342       -3.6368654738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15170 E=    -120.556641749294     steps=   84 RMS= 0.64047E-02 Markov E=    -120.451762447196     t=      933.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.88742711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.90363003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.44857056     iterations=    11 aa      2.29156       -0.220779       -0.889652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16568076     iterations=     7 aa     -1.95173         2.05796        -1.58216    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.90363003     iterations=    10 aa     0.262808        -2.26004       -0.848603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07511620     iterations=     9 aa      1.33626         1.13813        0.866303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11137431     iterations=    14 aa    -0.480334       -0.889485E-01     1.69389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.44857056     iterations=    14 aa     -1.03172        0.927498        -2.55206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11137431     iterations=     9 aa    -0.463842        0.687166E-02     1.30584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11137431     iterations=     7 aa    -0.161147        0.421577        -1.03702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91494540     iterations=    11 aa     0.896258       -0.968377         1.74437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16359474     iterations=    14 aa     -1.40606         2.73696        -1.16273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79357854     iterations=    11 aa    -0.742329       -0.640331         1.30942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.32696634     iterations=    15 aa     -2.39910        0.533134        0.709952    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.90363003     iterations=    16 aa     0.958243        -1.96103       -0.479397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91646501     iterations=     8 aa    -0.636111        0.213210         1.14597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94773268     iterations=    10 aa     0.655066         3.02999        0.107128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24365737     iterations=     9 aa    -0.384187         2.27627       -0.701330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77940055     iterations=     7 aa    -0.167966E-02   -0.261729        -3.07079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.32696634     iterations=    11 aa      1.01725        0.500233         2.63378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11137431     iterations=    11 aa    -0.402276        0.169632        0.550476    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16359474     iterations=     8 aa    -0.658620        0.886252         2.85753    
guidesymopt> BEST orientation guidesym value     -21.90363003     for aa     0.2628081913        -2.260036068       -0.8486032444     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5566417     RMS=    0.6404695555E-02
guidesymcheck> mean and sd:         0.3377227491        0.2452564919 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3548945934        0.2758570532 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4448648419        2.2728424877       -3.6168254469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15171 E=    -118.569111495573     steps=   86 RMS= 0.66900E-02 Markov E=    -120.556641749294     t=      933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15172 E=    -120.556731835897     steps=   66 RMS= 0.53517E-02 Markov E=    -120.556641749294     t=      933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15173 E=    -120.556703059369     steps=   54 RMS= 0.66714E-02 Markov E=    -120.556731835897     t=      933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15174 E=    -120.555080782041     steps=   90 RMS= 0.72002E-02 Markov E=    -120.556703059369     t=      933.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15175 E=    -119.818472411538     steps=  132 RMS= 0.53512E-02 Markov E=    -120.555080782041     t=      933.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15176 E=    -120.455863090030     steps=  126 RMS= 0.62664E-02 Markov E=    -120.555080782041     t=      933.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15177 E=    -120.556891450826     steps=   78 RMS= 0.47368E-02 Markov E=    -120.555080782041     t=      933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15178 E=    -120.412722202368     steps=   67 RMS= 0.73225E-02 Markov E=    -120.556891450826     t=      933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15179 E=    -119.884581556673     steps=  103 RMS= 0.75618E-02 Markov E=    -120.556891450826     t=      933.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15180 E=    -120.295611911934     steps=  168 RMS= 0.74006E-02 Markov E=    -120.556891450826     t=      933.7
guidesymopt> initial guidesym value for identity orientation=    -20.72880927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.82420302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.82420302     iterations=    10 aa    -0.158501         1.14289        -1.32206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.19752509     iterations=    12 aa     -1.60369         1.67994        0.232618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79964189     iterations=     9 aa    -0.983871        -2.43497        0.608543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21528893     iterations=     9 aa    -0.446047       -0.830358        -2.22438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94457997     iterations=    13 aa     0.710992         1.96616        0.251058E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94457997     iterations=    10 aa     0.636448        -1.02023         1.65673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08973003     iterations=     7 aa    -0.448671       -0.354801         2.43922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.39553789     iterations=    16 aa      2.06609        -1.85735        -1.34664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08973003     iterations=     9 aa      1.86231        -1.97321       -0.142534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24992942     iterations=     9 aa    -0.385671        -1.11228         1.22430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.39553789     iterations=    18 aa      2.28655        -1.29597        -1.22717    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.82420302     iterations=     9 aa     -1.18467       -0.406327         1.82840    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.82420302     iterations=    12 aa     -1.12671        0.695100E-01     1.14229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93242780     iterations=    15 aa     0.601633         2.66185        -1.21971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97394280     iterations=    11 aa    -0.235208E-01     1.86329       -0.252241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24140615     iterations=     8 aa      2.54559        0.309944         1.31031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.39553789     iterations=     9 aa    -0.223651       -0.923045         1.03319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23803967     iterations=    16 aa     0.907333       -0.159720        0.981652    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.39553789     iterations=    12 aa    -0.131870       -0.959655         1.21940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.28472220     iterations=    13 aa     -1.06474        0.779494         2.99182    
guidesymopt> BEST orientation guidesym value     -21.82420302     for aa    -0.1585005670         1.142894998        -1.322059257     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2956119     RMS=    0.7400614731E-02
guidesymcheck> mean and sd:         0.3869747454        0.3256251264 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.5247538002        1.5247538002       -3.6673223893
      35        1.5751730967        1.5751730967       -3.5547510194
guidesymcheck> suggest replacing atom       35 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15181 E=     -119.4856301889 steps=   85 RMS= 0.58832E-02                               t=      933.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15182 E=     -118.8553592937 steps=   63 RMS= 0.57076E-02                               t=      933.8
guidesymcheck> mean and sd:         0.3668879273        0.2799109898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.2960232489        1.9712960737       -3.3711493926
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15183 E=    -119.155365066599     steps=  136 RMS= 0.63186E-02 Markov E=    -120.295611911934     t=      933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15184 E=    -119.823571600282     steps=  129 RMS= 0.54389E-02 Markov E=    -120.295611911934     t=      933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15185 E=    -118.284049073693     steps=  118 RMS= 0.69936E-02 Markov E=    -120.295611911934     t=      934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15186 E=    -120.210054085247     steps=   77 RMS= 0.79316E-02 Markov E=    -120.295611911934     t=      934.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15187 E=    -120.389093850953     steps=   79 RMS= 0.64047E-02 Markov E=    -120.295611911934     t=      934.1
guidesymopt> initial guidesym value for identity orientation=    -20.78127298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.93323058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73709273     iterations=     9 aa      2.87839       -0.276430       -0.259346    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17409937     iterations=     8 aa     0.411231       -0.597142       -0.186374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02697033     iterations=     9 aa    -0.145022        0.446895        -1.23503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.19942337     iterations=    13 aa      1.00312       -0.108301E-01     1.25390    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.93323058     iterations=     9 aa      2.20875        0.367250         1.02472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02697033     iterations=    11 aa    -0.337972        0.282136       -0.131497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.42897531     iterations=    13 aa      1.17926         1.87519        0.328247    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.93323058     iterations=    10 aa      1.89131       -0.860150        0.339103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.38856548     iterations=    13 aa      1.15848        0.917869E-01    -1.32202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19942337     iterations=    22 aa     0.984352        0.818083         2.50006    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.93323058     iterations=    11 aa      1.36045        -1.55405       -0.184751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.42897531     iterations=    19 aa     0.963968         2.01476        0.454413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.42897531     iterations=    31 aa      1.98352        0.976220       -0.288856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11302094     iterations=     9 aa      1.03533         2.07289         1.83723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.42897531     iterations=    10 aa     0.317611        -1.11975         2.05892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.42897531     iterations=    12 aa    -0.398022E-01    -1.05128         1.49964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19942337     iterations=    17 aa      2.71559         1.55583        -1.47370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.42897531     iterations=    25 aa     0.133721        -1.09427         1.78555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17409937     iterations=    10 aa    -0.635414         2.37381       -0.395509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73709273     iterations=    13 aa      2.83651        0.391312       -0.170453    
guidesymopt> BEST orientation guidesym value     -21.93323058     for aa      1.760523922        -1.080326681        0.1874847867     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3890939     RMS=    0.6404746704E-02
guidesymcheck> mean and sd:         0.3834424750        0.3276408204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4301684353        1.4301684353       -3.4485208954
guidesymcheck> mean and sd:         0.3753866094        0.3179333537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15188 E=    -119.882365628060     steps=   71 RMS= 0.73152E-02 Markov E=    -120.389093850953     t=      934.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15189 E=    -119.758846332386     steps=   68 RMS= 0.71227E-02 Markov E=    -120.389093850953     t=      934.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15190 E=    -119.225673538050     steps=   77 RMS= 0.74114E-02 Markov E=    -120.389093850953     t=      934.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15191 E=    -119.504101479456     steps=   96 RMS= 0.65551E-02 Markov E=    -120.389093850953     t=      934.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15192 E=    -120.388162418776     steps=   46 RMS= 0.77294E-02 Markov E=    -120.389093850953     t=      934.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15193 E=    -119.865822537599     steps=   78 RMS= 0.74839E-02 Markov E=    -120.388162418776     t=      934.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15194 E=    -120.375659925446     steps=   56 RMS= 0.67884E-02 Markov E=    -120.388162418776     t=      934.4
guidesymopt> initial guidesym value for identity orientation=    -20.98725874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.01831203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.01831203     iterations=     9 aa      2.12842       -0.309686        0.673592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23375712     iterations=    21 aa    -0.430894       -0.863918        -1.84629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92739105     iterations=    12 aa     0.537967        0.839313         1.53023    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.01831203     iterations=    11 aa      1.87359       -0.929455        0.298669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.42046319     iterations=    12 aa     -2.51992        0.715090        -1.03675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.23336991     iterations=    11 aa    -0.980773        -1.25929       -0.651379    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.01831203     iterations=     9 aa      1.06722         1.20577        -2.73547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23336991     iterations=    16 aa     -1.80072        0.936602         1.95138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21451408     iterations=     9 aa     0.110671        0.383621        0.403482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.32703069     iterations=    19 aa    -0.245759         1.93366        -2.00779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.42046319     iterations=    11 aa     -2.19931         1.87657        -1.25226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07753150     iterations=     9 aa      1.75958        0.504785E-02     2.22309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23375712     iterations=     8 aa     -2.60395       -0.324107         1.05439    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.01831203     iterations=    11 aa      1.21570        -1.70183       -0.298456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77049780     iterations=    16 aa     0.598844       -0.986805        0.924048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.59775090     iterations=    15 aa     0.647009         2.19373        0.566271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99064432     iterations=    11 aa     -1.67754        -2.63875       -0.245369E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23574279     iterations=     9 aa      1.16088        -2.54860        -1.27632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.49940984     iterations=     6 aa     0.301441        -2.23559         1.09814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.37921931     iterations=    10 aa     -2.35733       -0.427537        0.942683    
guidesymopt> BEST orientation guidesym value     -22.01831203     for aa      1.067216820         1.205769539        -2.735465372     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3756599     RMS=    0.6788352286E-02
guidesymcheck> mean and sd:         0.3621083330        0.2996418889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3790785568        1.3790785568       -3.6342254239
guidesymcheck> mean and sd:         0.3580202357        0.3105183923 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6373359310        2.2894191597       -3.4656522811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15195 E=    -119.835092523368     steps=   80 RMS= 0.62692E-02 Markov E=    -120.375659925446     t=      934.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15196 E=    -120.376420471830     steps=   60 RMS= 0.52439E-02 Markov E=    -120.375659925446     t=      934.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15197 E=    -119.448249566351     steps=  103 RMS= 0.73735E-02 Markov E=    -120.376420471830     t=      934.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15198 E=    -118.799159185910     steps=   83 RMS= 0.66074E-02 Markov E=    -120.376420471830     t=      934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15199 E=    -120.315718686855     steps=   92 RMS= 0.75967E-02 Markov E=    -120.376420471830     t=      934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15200 E=    -119.821463786328     steps=  173 RMS= 0.75177E-02 Markov E=    -120.376420471830     t=      934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15201 E=    -118.444443071612     steps=   98 RMS= 0.62501E-02 Markov E=    -120.376420471830     t=      934.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15202 E=    -120.376287162058     steps=   49 RMS= 0.53655E-02 Markov E=    -120.376420471830     t=      934.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15203 E=    -119.047388876561     steps=  149 RMS= 0.51348E-02 Markov E=    -120.376287162058     t=      935.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15204 E=    -119.628395395693     steps=  119 RMS= 0.64773E-02 Markov E=    -120.376287162058     t=      935.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15205 E=    -119.152727158424     steps=  125 RMS= 0.79480E-02 Markov E=    -120.376287162058     t=      935.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15206 E=    -118.976560264286     steps=   92 RMS= 0.79519E-02 Markov E=    -120.376287162058     t=      935.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15207 E=    -119.872445667932     steps=  137 RMS= 0.72261E-02 Markov E=    -120.376287162058     t=      935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15208 E=    -120.375788398950     steps=   48 RMS= 0.70728E-02 Markov E=    -120.376287162058     t=      935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15209 E=    -119.708274605530     steps=   96 RMS= 0.60980E-02 Markov E=    -120.375788398950     t=      935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15210 E=    -120.043466850908     steps=   83 RMS= 0.62888E-02 Markov E=    -120.375788398950     t=      935.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15211 E=    -120.091631003436     steps=  161 RMS= 0.66286E-02 Markov E=    -120.375788398950     t=      935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15212 E=    -120.476454467653     steps=   55 RMS= 0.71464E-02 Markov E=    -120.375788398950     t=      935.5
guidesymopt> initial guidesym value for identity orientation=    -20.87790527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.90969698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.14425652     iterations=     8 aa     -2.49701        0.451248        0.638030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23254223     iterations=    15 aa     0.664329        0.508284       -0.453250    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99951333     iterations=     8 aa     -2.17705       -0.548995         2.03383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14425652     iterations=    11 aa     -2.42083        -1.58572         1.07988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10163481     iterations=    14 aa     -1.08440        0.816038       -0.514290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01253989     iterations=     8 aa     -2.34829       -0.211602         1.82245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.27556359     iterations=     8 aa     0.582679       -0.730901       -0.435888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.47187117     iterations=    13 aa     0.631634        -1.14925         2.45520    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.90969698     iterations=    11 aa     0.197374         1.24144        -1.81812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.47187117     iterations=    11 aa    -0.946734       -0.288537       -0.752438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79442041     iterations=     8 aa      1.05165       -0.744468         2.24951    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.90969698     iterations=     8 aa     0.163553         1.23561        -1.77341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.47187117     iterations=     9 aa     0.359980         2.26434        0.780337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10887794     iterations=    12 aa      2.75940        0.300299        0.379594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14425652     iterations=    22 aa     0.130450       -0.731712       -0.915007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.44874723     iterations=     7 aa     0.511980        0.970617        0.505284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14425652     iterations=    13 aa    -0.641413       -0.746562        -2.57470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23254223     iterations=    13 aa     -2.19384       -0.893410       -0.505965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96121598     iterations=    12 aa      1.71943         1.53376        0.737599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81485767     iterations=    10 aa     0.124101        -1.48684        -1.58225    
guidesymopt> BEST orientation guidesym value     -21.90969698     for aa     0.1635530769         1.235605795        -1.773409385     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4764545     RMS=    0.7146416306E-02
guidesymcheck> mean and sd:         0.3788464039        0.3038151074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3861462658        1.3861462658       -3.6218968917
guidesymcheck> mean and sd:         0.3759009680        0.3125153395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5758649326        2.2995979297       -3.4654145564
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15213 E=    -120.282541437182     steps=  102 RMS= 0.61473E-02 Markov E=    -120.476454467653     t=      935.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15214 E=    -120.472097600359     steps=   77 RMS= 0.78115E-02 Markov E=    -120.476454467653     t=      935.7
guidesymopt> initial guidesym value for identity orientation=    -20.88034109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88221527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.42426866     iterations=    15 aa     0.415443E-01    -2.20520        0.935968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.88221527     iterations=    10 aa     0.904393        -1.90797       -0.509706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89543115     iterations=     6 aa     -1.29742        0.943663         1.10337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21519381     iterations=     8 aa     -1.99490        -1.23847       -0.347246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99505416     iterations=     7 aa      1.77087        0.531853        -1.54898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09697562     iterations=    13 aa    -0.390182        0.210101        0.115336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.42426866     iterations=    11 aa      1.20604       -0.951690        -2.54619    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.88221527     iterations=    14 aa      2.05987         1.41018         1.43030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11087407     iterations=    11 aa      1.11392         2.04380         1.79167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98262425     iterations=    11 aa     -1.72888       -0.940975        -2.12018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89543115     iterations=    14 aa    -0.421093        -1.64488       -0.754755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21519381     iterations=    22 aa     0.459645        0.679416        0.137771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.47258528     iterations=     8 aa     0.358030         2.26678        0.781127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11551005     iterations=    13 aa    -0.263580       -0.795267        -1.84381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81166387     iterations=     9 aa      2.63344       -0.596876        -1.44207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11551005     iterations=    19 aa     -1.04000         2.19995       -0.188285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98262425     iterations=     8 aa     -1.49384        -1.11175        -1.93758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88137592     iterations=     7 aa    -0.314075         1.61479        0.253572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99505416     iterations=    10 aa     -1.88234        0.878152         1.98728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20062324     iterations=    10 aa    -0.182270        -2.17397         2.29056    
guidesymopt> BEST orientation guidesym value     -21.88221527     for aa      2.059874376         1.410184882         1.430304722     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4720976     RMS=    0.7811538292E-02
guidesymcheck> mean and sd:         0.3765063547        0.3152883151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6549991413        1.6549991413       -3.4573581929
guidesymcheck> mean and sd:         0.3772119970        0.3058467406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4324937800        1.9679567811       -3.6285665399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15215 E=    -118.906684081319     steps=   81 RMS= 0.67042E-02 Markov E=    -120.472097600359     t=      935.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15216 E=    -120.286398441838     steps=  124 RMS= 0.44587E-02 Markov E=    -120.472097600359     t=      935.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15217 E=    -120.747665394196     steps=   85 RMS= 0.76651E-02 Markov E=    -120.472097600359     t=      935.9
guidesymopt> initial guidesym value for identity orientation=    -20.85482313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72909836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.53652704     iterations=     9 aa     0.984530        0.458153       -0.683847    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.72909836     iterations=     9 aa      2.21189        0.500981         1.11308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.53652704     iterations=    13 aa     0.669257        0.825964        0.136319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88895493     iterations=    12 aa     0.641706         2.81921        0.716944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.29591992     iterations=     7 aa    -0.670092E-01    0.841912         1.83220    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.53652704     iterations=    16 aa      2.23879        -1.69444         1.63944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.53652704     iterations=     8 aa     0.825061E-01     1.13928         1.22899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.51836865     iterations=    14 aa     0.350269         2.16064         1.11218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.43071936     iterations=    12 aa     -1.09937        0.408375        -1.90332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22857403     iterations=     9 aa     -1.42385        0.592820       -0.499333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82263859     iterations=    14 aa     -1.22308         2.54774        0.135003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05768475     iterations=    21 aa     -1.26051         1.43201        0.811533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81978064     iterations=    12 aa     0.653190E-01    0.712045        0.451782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21919043     iterations=    20 aa      1.43969         1.84970       -0.110639E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21919043     iterations=    19 aa    -0.519084       -0.606219       -0.109646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08848546     iterations=     9 aa     -1.09452        -1.02463         1.63357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77995305     iterations=    12 aa     0.106843         3.00930       -0.679007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.43071936     iterations=    14 aa     0.470142         2.21184        0.746948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87984593     iterations=    11 aa     0.699588E-01   -0.309857E-02    -2.63884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29591992     iterations=    11 aa     -1.26015        -2.09127        0.310785    
guidesymopt> BEST orientation guidesym value     -21.72909836     for aa      2.211889007        0.5009805586         1.113083609     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7476654     RMS=    0.7665106096E-02
guidesymcheck> mean and sd:         0.4141068245        0.3256028133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5219194078        1.5219194078       -3.3289069205
guidesymcheck> mean and sd:         0.4003526328        0.3024062185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4782578236        2.2200853299       -3.5182678740
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15218 E=    -120.165458240112     steps=   67 RMS= 0.76752E-02 Markov E=    -120.747665394196     t=      935.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15219 E=    -120.369467142275     steps=  110 RMS= 0.65053E-02 Markov E=    -120.747665394196     t=      936.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15220 E=    -120.551189698455     steps=   85 RMS= 0.55126E-02 Markov E=    -120.747665394196     t=      936.1
guidesymopt> initial guidesym value for identity orientation=    -20.79314284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.74259093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86255939     iterations=    13 aa      1.28699        0.346205        0.623266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81190450     iterations=    12 aa     -2.61749       -0.741410        0.284643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86255939     iterations=     8 aa      1.29791        0.265043        0.519286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12637902     iterations=    17 aa    -0.674220         1.30669        -1.46305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07435093     iterations=     7 aa      1.90197         1.05576        -1.57058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07435093     iterations=    11 aa      2.32182        0.545730        -1.84391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81185296     iterations=    11 aa    -0.415427        -3.23509        0.451096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21766648     iterations=    15 aa     -2.12594        0.362440        -2.15436    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.74259093     iterations=    12 aa      1.06138        -1.77730       -0.388835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21766648     iterations=     9 aa     0.322290         1.53871        0.444884E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98804045     iterations=    13 aa     0.356269E-01    0.541022        -1.76280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12637902     iterations=    13 aa    -0.729232        -2.45067        -1.96526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.68445881     iterations=    10 aa     -1.83592         2.13016        -1.59846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.68445881     iterations=    10 aa     -2.06947       -0.632041       -0.601938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90057686     iterations=     9 aa     -1.11537         1.25444        0.625323    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.74259093     iterations=    24 aa     -1.94117        -1.93960        -1.66765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01330251     iterations=     8 aa     0.150220        -1.77540       -0.252330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.36494798     iterations=    16 aa      2.24490       -0.989053        -1.17038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.33374907     iterations=    21 aa     -1.49524         2.30215         1.70995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05373871     iterations=    15 aa      2.37786         1.35612        0.795720    
guidesymopt> BEST orientation guidesym value     -21.74259093     for aa      1.668027332        -1.191190222        0.1231452057     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5511897     RMS=    0.5512554359E-02
guidesymcheck> mean and sd:         0.4026782473        0.2996803967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3316158169        1.3316158169       -3.3290550514
guidesymcheck> mean and sd:         0.3948484004        0.2868637933 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15221 E=    -119.035769617097     steps=   86 RMS= 0.76641E-02 Markov E=    -120.551189698455     t=      936.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15222 E=    -119.421609553606     steps=  124 RMS= 0.74440E-02 Markov E=    -120.551189698455     t=      936.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15223 E=    -119.763968370187     steps=   90 RMS= 0.77378E-02 Markov E=    -120.551189698455     t=      936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15224 E=    -120.180763153299     steps=   73 RMS= 0.65088E-02 Markov E=    -120.551189698455     t=      936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15225 E=    -119.552450597375     steps=  123 RMS= 0.72216E-02 Markov E=    -120.551189698455     t=      936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15226 E=    -119.001614845803     steps=   64 RMS= 0.74749E-02 Markov E=    -120.551189698455     t=      936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15227 E=    -120.050760660487     steps=  130 RMS= 0.70579E-02 Markov E=    -120.551189698455     t=      936.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15228 E=    -119.695782482707     steps=   67 RMS= 0.60238E-02 Markov E=    -120.551189698455     t=      936.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15229 E=    -120.077601458007     steps=   93 RMS= 0.66713E-02 Markov E=    -120.551189698455     t=      936.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15230 E=    -119.946001423896     steps=   87 RMS= 0.63981E-02 Markov E=    -120.551189698455     t=      936.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15231 E=    -119.830364394335     steps=   61 RMS= 0.64627E-02 Markov E=    -120.551189698455     t=      936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15232 E=    -120.207401678301     steps=   97 RMS= 0.50009E-02 Markov E=    -120.551189698455     t=      936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15233 E=    -118.702476170401     steps=   96 RMS= 0.75766E-02 Markov E=    -120.551189698455     t=      936.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15234 E=    -119.475413235577     steps=   81 RMS= 0.79881E-02 Markov E=    -120.551189698455     t=      936.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15235 E=    -120.551603677993     steps=   78 RMS= 0.76953E-02 Markov E=    -120.551189698455     t=      936.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15236 E=    -120.746797153723     steps=   63 RMS= 0.67774E-02 Markov E=    -120.551603677993     t=      936.9
guidesymopt> initial guidesym value for identity orientation=    -20.84071170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73257511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81478308     iterations=     8 aa     -2.80201        0.301276        -1.02740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.39582132     iterations=    19 aa      1.07590         2.37520       -0.870811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87502227     iterations=    13 aa      1.29112       -0.740336        -1.74066    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.73257511     iterations=    10 aa     0.159064        -2.17215       -0.928427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11480095     iterations=    15 aa     -1.34994        0.804197       -0.735848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87055097     iterations=     8 aa      1.39784       -0.693795        -1.73195    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.73257511     iterations=    11 aa     -1.14876        0.172215         1.03977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30616696     iterations=     9 aa     0.823122       -0.525605        -2.37008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.54868098     iterations=    17 aa      1.90044        0.648636       -0.211322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81478308     iterations=    16 aa     -2.47461       -0.829147       -0.782244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18402190     iterations=     7 aa    -0.785798        -2.08578       -0.884270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.37400890     iterations=     9 aa      1.12623         2.32283        -1.24902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11480095     iterations=    18 aa     -1.24158        -1.11697         1.26149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.30616696     iterations=    12 aa     -1.91984        -1.43100       -0.476483E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.39582132     iterations=    14 aa     -2.52037        -1.35576         1.12370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11480095     iterations=    10 aa     -1.52534       -0.117273        0.239629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.37400890     iterations=    16 aa     -2.28502        -1.14362         1.21858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92845830     iterations=    13 aa     0.117971        -1.51215       -0.381119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02134867     iterations=    15 aa    -0.977543         1.01481        0.787483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.54868098     iterations=    13 aa      1.50695         1.33643        0.296284    
guidesymopt> BEST orientation guidesym value     -21.73257511     for aa     0.1590641061        -2.172152677       -0.9284274044     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7467972     RMS=    0.6777402131E-02
guidesymcheck> mean and sd:         0.3955633172        0.3104618058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4033775388        1.4033775388       -3.3250172438
guidesymcheck> mean and sd:         0.4012989568        0.3275677444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6934292275        2.6705526766       -3.5195137186
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15237 E=    -119.185115481716     steps=  129 RMS= 0.45974E-02 Markov E=    -120.746797153723     t=      937.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15238 E=    -119.965584085319     steps=  128 RMS= 0.42719E-02 Markov E=    -120.746797153723     t=      937.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15239 E=    -119.956531000862     steps=  158 RMS= 0.73436E-02 Markov E=    -120.746797153723     t=      937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15240 E=    -120.621733553853     steps=   60 RMS= 0.67739E-02 Markov E=    -120.746797153723     t=      937.2
guidesymopt> initial guidesym value for identity orientation=    -20.71430255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.74054545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.43456755     iterations=    11 aa     0.960674       -0.185590         1.00099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.48871012     iterations=    10 aa     -1.80615        -1.08303       -0.340264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23641845     iterations=    11 aa     -2.47948        0.621970       -0.851465    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99226344     iterations=     6 aa      1.10491         1.62389        -1.02982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99226344     iterations=     8 aa     -2.33267        0.567520E-01     1.76548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95082598     iterations=     7 aa    -0.381996         1.29401        0.796485E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36276630     iterations=     7 aa      1.95583        -1.11309        -1.26188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.36276630     iterations=    10 aa     -1.21304        0.497635        -1.59008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.36276630     iterations=    10 aa      2.04294        0.592914E-01   -0.628023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27066260     iterations=    12 aa      1.03601        -2.94701        -1.50113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.48871012     iterations=    13 aa     0.215069E-02     1.14971         1.34328    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.74054545     iterations=    12 aa     0.313114         1.28177        -1.91988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81337427     iterations=     8 aa      2.72172        0.134946         1.03437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73638781     iterations=     7 aa     -2.35658        -1.04442       -0.715716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.43456755     iterations=    23 aa    -0.698558E-01    -1.06232        -1.65854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87484003     iterations=    13 aa    -0.229117       -0.161343       -0.341858E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76307790     iterations=     7 aa      1.66148        -1.35793         1.44417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78291970     iterations=     8 aa    -0.143003       -0.106301         2.88015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86436518     iterations=     9 aa      1.03443       -0.680289       -0.764042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99226344     iterations=     9 aa      1.36846       -0.642818         1.63184    
guidesymopt> BEST orientation guidesym value     -21.74054545     for aa     0.3131136412         1.281774083        -1.919880661     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6217336     RMS=    0.6773862238E-02
guidesymcheck> mean and sd:         0.3961067937        0.3083409529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.3291567664        1.3291567664       -3.5670677541
guidesymcheck> mean and sd:         0.3915924699        0.2952008738 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15241 E=    -119.747521609229     steps=   71 RMS= 0.73797E-02 Markov E=    -120.621733553853     t=      937.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15242 E=    -120.769037273050     steps=   94 RMS= 0.45602E-02 Markov E=    -120.621733553853     t=      937.4
guidesymopt> initial guidesym value for identity orientation=    -20.82621278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.80137192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99417650     iterations=    10 aa     -1.49144       -0.883774        -1.57713    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.80137192     iterations=    12 aa      1.78586        -1.02372        0.231367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18071660     iterations=     8 aa     0.911390       -0.299378        -1.96800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.50072639     iterations=    12 aa      2.01453        -1.79106        -1.29629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00921129     iterations=    23 aa    -0.818565         1.41806        0.376508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10580902     iterations=     8 aa      1.71757       -0.599860E-01     2.23830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10580902     iterations=     6 aa      2.29924        0.683260        -1.79112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97701412     iterations=     7 aa     0.804386       -0.952512         1.31153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92236436     iterations=     7 aa      1.57877        -2.20798       -0.949693E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.54545389     iterations=     6 aa     0.869348         1.09178         2.76749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00921129     iterations=    10 aa     -1.66225       -0.994031        -1.97419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00921129     iterations=    13 aa     0.640996        -1.38102        0.249617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.54545389     iterations=    12 aa     0.644952       -0.680886       -0.303017    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.80137192     iterations=    12 aa    -0.686297        0.855821       -0.338010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.50072639     iterations=    12 aa     0.667718        -1.10003         2.61533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24230324     iterations=    11 aa    -0.483844        -1.15580         1.10932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90372863     iterations=    11 aa     0.709789E-01    0.778955       -0.321817E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00921129     iterations=    14 aa      1.42819       -0.823286         1.20977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02009606     iterations=    18 aa     -3.02097        0.355777E-01   -0.425763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68957142     iterations=    17 aa    -0.359384        0.513890        -1.99760    
guidesymopt> BEST orientation guidesym value     -21.80137192     for aa      2.133193510       -0.1817333670        0.7569330335     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7690373     RMS=    0.4560231915E-02
guidesymcheck> mean and sd:         0.3875127531        0.3061979802 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.3173367527        1.3173367527       -3.1961069915
      60        1.3481742970        1.3481742970       -3.2239042141
guidesymcheck> suggest replacing atom       60 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15243 E=     -119.8877992616 steps=   78 RMS= 0.69116E-02                               t=      937.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15244 E=     -119.9554109000 steps=   76 RMS= 0.59353E-02                               t=      937.5
guidesymcheck> mean and sd:         0.3885891879        0.2955896223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4035301568        2.3776335807       -3.6922285373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15245 E=    -119.807355991823     steps=   66 RMS= 0.51227E-02 Markov E=    -120.769037273050     t=      937.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15246 E=    -120.675233338675     steps=   61 RMS= 0.48248E-02 Markov E=    -120.769037273050     t=      937.6
guidesymopt> initial guidesym value for identity orientation=    -20.92843045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.97832837    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.59312374     iterations=     9 aa    -0.412924       -0.832784        0.891735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88641492     iterations=    10 aa     -2.89804       -0.134084       -0.711792E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.69135591     iterations=    36 aa     0.293792        -2.23622        0.988700    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08308230     iterations=     7 aa      2.99692       -0.543323       -0.192531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15242111     iterations=     9 aa     0.448181         1.76419         1.82534    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.97832837     iterations=    12 aa    -0.530627E-01     1.20997        -1.45564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15242111     iterations=    16 aa     0.293620        -2.11175        -2.30995    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.97832837     iterations=    13 aa     -1.08855        0.288048        0.806752    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00278814     iterations=    10 aa      1.01229        0.664002        -1.97062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22334151     iterations=    16 aa     0.541148        -1.19769        0.466509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.67299302     iterations=     9 aa     0.318680       -0.925083        -1.03725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08308230     iterations=    12 aa    -0.181109        0.648792E-01    -2.22840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.53057600     iterations=    12 aa      1.05981       -0.906886         2.83809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.69135591     iterations=     8 aa     -2.10901         1.61888        -1.54902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.59312374     iterations=    15 aa    -0.404315       -0.838778        0.912367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21639245     iterations=     6 aa      2.70209        -1.47693        0.465349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.69135591     iterations=    15 aa    -0.539814        -2.06484        0.556523    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.97832837     iterations=    13 aa      1.43136        -1.47026       -0.111960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.35243536     iterations=     8 aa      1.52651       -0.753408       -0.145304    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.97832837     iterations=    11 aa     -1.22152       -0.489719         1.92153    
guidesymopt> BEST orientation guidesym value     -21.97832837     for aa    -0.2630246742        -2.264832249        -1.148059228     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6752333     RMS=    0.4824813489E-02
guidesymcheck> mean and sd:         0.3699277432        0.2974044406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4168213549        1.4168213549       -3.1346559695
guidesymcheck> mean and sd:         0.3602648910        0.2748953691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4062764879        2.3342322736       -3.7064010570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15247 E=    -119.214666159194     steps=  121 RMS= 0.61445E-02 Markov E=    -120.675233338675     t=      937.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15248 E=    -120.178519582648     steps=   72 RMS= 0.77512E-02 Markov E=    -120.675233338675     t=      937.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15249 E=    -120.674401180941     steps=   60 RMS= 0.77486E-02 Markov E=    -120.675233338675     t=      937.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15250 E=    -119.553265590746     steps=   71 RMS= 0.72644E-02 Markov E=    -120.674401180941     t=      937.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15251 E=    -119.358411887705     steps=  175 RMS= 0.61550E-02 Markov E=    -120.674401180941     t=      937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15252 E=    -120.039250682879     steps=  128 RMS= 0.47162E-02 Markov E=    -120.674401180941     t=      938.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15253 E=    -120.127752186548     steps=  115 RMS= 0.59872E-02 Markov E=    -120.674401180941     t=      938.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15254 E=    -120.021561243720     steps=   74 RMS= 0.65189E-02 Markov E=    -120.674401180941     t=      938.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15255 E=    -119.691966276334     steps=   81 RMS= 0.64363E-02 Markov E=    -120.674401180941     t=      938.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15256 E=    -120.674839365790     steps=   57 RMS= 0.71166E-02 Markov E=    -120.674401180941     t=      938.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15257 E=    -120.267638237291     steps=   84 RMS= 0.65334E-02 Markov E=    -120.674839365790     t=      938.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15258 E=    -120.264379826295     steps=   91 RMS= 0.71168E-02 Markov E=    -120.674839365790     t=      938.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15259 E=    -120.281481314006     steps=   67 RMS= 0.65894E-02 Markov E=    -120.674839365790     t=      938.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15260 E=    -120.091268568456     steps=  110 RMS= 0.70226E-02 Markov E=    -120.674839365790     t=      938.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15261 E=    -119.441686299233     steps=  119 RMS= 0.76417E-02 Markov E=    -120.674839365790     t=      938.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15262 E=    -120.115829318900     steps=   68 RMS= 0.64655E-02 Markov E=    -120.674839365790     t=      938.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15263 E=    -120.075045772033     steps=   78 RMS= 0.59504E-02 Markov E=    -120.674839365790     t=      938.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15264 E=    -120.109436116111     steps=   75 RMS= 0.71513E-02 Markov E=    -120.674839365790     t=      938.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15265 E=    -120.495316659335     steps=  106 RMS= 0.70522E-02 Markov E=    -120.674839365790     t=      938.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15266 E=    -119.497780277219     steps=  127 RMS= 0.66472E-02 Markov E=    -120.674839365790     t=      938.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15267 E=    -120.752007492675     steps=   85 RMS= 0.55179E-02 Markov E=    -120.674839365790     t=      938.7
guidesymopt> initial guidesym value for identity orientation=    -20.88628399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.94581215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.51482545     iterations=    12 aa    -0.431593         2.48582         1.08999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91988955     iterations=     9 aa    -0.772210        -2.16298         1.59915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15493314     iterations=     7 aa    -0.142032         1.27232         2.15681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.63907757     iterations=    17 aa     -2.05626         1.73621        -1.58825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.27845915     iterations=    13 aa      1.71760       -0.127981        0.425312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07969053     iterations=     7 aa     0.864902         1.77440         1.76360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00893606     iterations=    10 aa      2.89267       -0.931249       -0.220602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27845915     iterations=    11 aa     0.364807        -1.92162        -1.46062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.51482545     iterations=    20 aa     0.921177         2.10952        0.554632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.51482545     iterations=    13 aa    -0.206149E-01     2.44356        0.955346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78834689     iterations=    12 aa      2.51102       -0.807363       -0.226548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.63907757     iterations=    13 aa     0.928294        0.557031       -0.564297    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.94581215     iterations=    13 aa      2.19309        0.239319        0.979580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.27845915     iterations=     5 aa      1.71930        0.566556        0.994448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.51482545     iterations=    15 aa      1.46208         1.71338        0.245115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14615628     iterations=    10 aa    -0.286466        0.270478         2.38578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14615628     iterations=     8 aa    -0.455329E-01    0.317591         1.05710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.51482545     iterations=    11 aa     0.114964         2.41696        0.906005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.63907757     iterations=     9 aa    -0.380345         1.19949         1.82180    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.94581215     iterations=    10 aa    -0.295104        -2.26568        -1.16460    
guidesymopt> BEST orientation guidesym value     -21.94581215     for aa    -0.2951040548        -2.265679296        -1.164604752     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7520075     RMS=    0.5517902112E-02
guidesymcheck> mean and sd:         0.3645802454        0.2777984730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4273746951        1.4273746951       -3.1950969013
guidesymcheck> mean and sd:         0.3735992907        0.2902560884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4396261388        2.2961992108       -3.6902972412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15268 E=    -120.043509063624     steps=  104 RMS= 0.68205E-02 Markov E=    -120.752007492675     t=      938.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15269 E=    -120.750690789206     steps=   56 RMS= 0.65430E-02 Markov E=    -120.752007492675     t=      938.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15270 E=    -119.784449002630     steps=   86 RMS= 0.62427E-02 Markov E=    -120.750690789206     t=      938.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15271 E=    -120.622242435388     steps=  134 RMS= 0.67879E-02 Markov E=    -120.750690789206     t=      939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15272 E=    -120.675343356017     steps=   48 RMS= 0.44810E-02 Markov E=    -120.750690789206     t=      939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15273 E=    -118.904349793989     steps=  122 RMS= 0.68088E-02 Markov E=    -120.750690789206     t=      939.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15274 E=    -120.446441551594     steps=   81 RMS= 0.59559E-02 Markov E=    -120.750690789206     t=      939.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15275 E=    -120.751749698503     steps=   55 RMS= 0.61580E-02 Markov E=    -120.750690789206     t=      939.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15276 E=    -120.767364449901     steps=   87 RMS= 0.70787E-02 Markov E=    -120.751749698503     t=      939.2
guidesymopt> initial guidesym value for identity orientation=    -20.85695282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88356415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03000637     iterations=    12 aa     0.294360        -1.27325        0.106024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.37949924     iterations=    16 aa      2.30750        0.130921       -0.657163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.40902148     iterations=    15 aa     -2.06444        -1.61516         1.25524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.37949924     iterations=    19 aa      2.07029        -1.66294        -1.27639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92825120     iterations=     7 aa      2.82262         1.06317       -0.733415E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.58348972     iterations=     9 aa     -2.15188       -0.340022       -0.838080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86895578     iterations=    10 aa     0.628728        -2.67353       -0.297308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.40902148     iterations=    18 aa     0.130129        -1.01345        -1.48111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.40902148     iterations=    18 aa     -2.29190        0.136253        0.625042    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.88356415     iterations=    13 aa     0.970924E-01     1.25549        -1.66216    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.88356415     iterations=     7 aa     0.621444        -2.02516       -0.692305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84713792     iterations=    15 aa     0.245010         2.19386         1.89257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71770826     iterations=    13 aa     -1.99789        0.235718        -2.11970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.40902148     iterations=    28 aa     -1.83314         1.25268        0.443717E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.58348972     iterations=    11 aa    -0.241805         1.20385         1.62565    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.88356415     iterations=    12 aa     -1.22017       -0.213295         1.56437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.58348972     iterations=     9 aa      1.18154        0.887262E-01    -1.39485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07595763     iterations=     8 aa    -0.263259        0.278980         2.21296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.58348972     iterations=    14 aa      1.26934       -0.706996        -2.37841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90404925     iterations=    12 aa     0.486941       -0.653964        -1.63928    
guidesymopt> BEST orientation guidesym value     -21.88356415     for aa      2.076927454         1.278259695         1.419794747     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7673644     RMS=    0.7078682403E-02
guidesymcheck> mean and sd:         0.3731821986        0.2883964499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4183246384        1.4183246384       -3.2011954607
guidesymcheck> mean and sd:         0.3793814943        0.2995393220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5824526399        2.6464059153       -3.6751786312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15277 E=    -120.344552805332     steps=   79 RMS= 0.74295E-02 Markov E=    -120.767364449901     t=      939.3
guidesymopt> initial guidesym value for identity orientation=    -20.73584221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51716798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68592758     iterations=    11 aa    -0.621350        0.172911        -2.44165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16683025     iterations=    15 aa    -0.680290        -2.33456        0.568202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21228344     iterations=    10 aa    -0.115314         2.49079       -0.697171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83489069     iterations=     8 aa      1.16366        0.975699        -1.97832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21228344     iterations=    15 aa     0.470965         2.53759       -0.875696    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.51716798     iterations=    13 aa      2.23458        0.764152         1.27782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83489069     iterations=    12 aa      1.64594        -1.15958        0.872174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.32590385     iterations=    15 aa    -0.893125        0.170511        -1.13798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.32590385     iterations=    10 aa     0.166906         2.54562         1.03069    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.51716798     iterations=    14 aa    -0.449657         1.01079       -0.655859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68592758     iterations=     8 aa     0.412120       -0.504488         2.48303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63298196     iterations=     7 aa     0.202967E-01    -1.68543         1.73401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16683025     iterations=     9 aa     -2.23824         1.55194        -1.08741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22850557     iterations=     6 aa     0.142035       -0.990945        -1.45991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.32590385     iterations=    20 aa    -0.541893       -0.707827        0.931327    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86413823     iterations=     8 aa     -2.09276         1.01313        -1.01808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22850557     iterations=     6 aa     -2.16174        -1.40952         1.17840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73676523     iterations=    10 aa      1.68602        0.868300        -1.33977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49519352     iterations=    15 aa      1.03820         1.16059        0.746977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21228344     iterations=    12 aa     0.881569        0.527016         2.44010    
guidesymopt> BEST orientation guidesym value     -21.51716798     for aa      2.234576674        0.7641519799         1.277819572     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3445528     RMS=    0.7429512891E-02
guidesymcheck> mean and sd:         0.4017509036        0.3320021422 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4015719268        0.3370430276 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5405947619        2.4888371978       -3.2522326437
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15278 E=    -119.140904612263     steps=   92 RMS= 0.53238E-02 Markov E=    -120.344552805332     t=      939.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15279 E=    -119.854408493705     steps=  118 RMS= 0.55472E-02 Markov E=    -120.344552805332     t=      939.5
guidesymopt> initial guidesym value for identity orientation=    -20.74920831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.67368481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58144143     iterations=     9 aa     0.268201       -0.797081        0.225528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.29535945     iterations=    20 aa     0.908869        -1.32658        -2.81287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.19037958     iterations=    10 aa     0.470036        0.663437        0.494120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87423665     iterations=     8 aa     0.891123        -1.67325        -1.18983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78079392     iterations=    12 aa    -0.939212         2.11244       -0.974764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72007159     iterations=     7 aa     0.680532        -1.13718        -1.51685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.28010245     iterations=    13 aa     -1.70250         1.37955       -0.132469E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.28010245     iterations=    26 aa     -1.20081         1.86198       -0.368044    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.67368481     iterations=    13 aa     -1.06847        0.121789         1.31514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.29535945     iterations=    13 aa    -0.209857        -2.25299        0.944741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79106757     iterations=     9 aa      2.07751        0.214796         2.01920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83465224     iterations=     9 aa      1.47441       -0.661933       -0.511224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73458300     iterations=    17 aa     0.964867E-01     1.83113         1.64168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28010245     iterations=     9 aa    -0.827568        -1.13636        -2.73015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83465224     iterations=    16 aa     -1.29955        -1.07561         1.21760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29535945     iterations=    14 aa      1.12841       -0.108693        -1.35880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63998093     iterations=     6 aa    -0.551656         1.31950        0.786242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.28010245     iterations=    10 aa     -2.26837       -0.941226         1.10384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76202542     iterations=    11 aa     0.570259        0.291469        0.365468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.28010245     iterations=    10 aa     -2.18395        -1.28201         1.21441    
guidesymopt> BEST orientation guidesym value     -21.67368481     for aa    -0.9107082057        -2.272513024        -1.188626461     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8544085     RMS=    0.5547184934E-02
guidesymcheck> mean and sd:         0.3774256813        0.2730291202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.2019188074        1.2019188074       -2.0540929926
guidesymcheck> mean and sd:         0.4118093841        0.3488655480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5732751510        2.4404872002       -3.0195906230
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15280 E=    -119.705765029040     steps=  105 RMS= 0.71368E-02 Markov E=    -119.854408493705     t=      939.6
guidesymopt> initial guidesym value for identity orientation=    -20.95534396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73255752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.24397521     iterations=     6 aa     -2.33166       -0.871749        0.998620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83608933     iterations=     7 aa     -1.62496        -1.09001         1.17177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.43051237     iterations=    13 aa    -0.813246         2.32961         1.26234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.30973185     iterations=    11 aa    -0.740664        -1.10564        -2.29807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.48024783     iterations=     9 aa      1.07975        0.102547        -1.02882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.24397521     iterations=    13 aa     0.481661       -0.763510       -0.663826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02784804     iterations=    11 aa     0.904175         1.49395       -0.785544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02784804     iterations=     8 aa      1.99653       -0.214241         2.23833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02784804     iterations=    15 aa     -1.68526       -0.620977        -1.87445    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.73255752     iterations=    10 aa     0.856982         1.08744        -2.53118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.43051237     iterations=    18 aa      1.80153         1.14917       -0.185808    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.73255752     iterations=    20 aa    -0.959278        -1.41201         3.08058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.30366647     iterations=    16 aa    -0.765208        0.504582        -1.85523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.30973185     iterations=    10 aa     -2.09499        0.666087        0.651520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30973185     iterations=    14 aa     -1.60068         1.40623        0.175390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24397521     iterations=     7 aa     -1.23730         1.91894       -0.366747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01457579     iterations=    10 aa      1.74649        -1.90737        0.797453    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.73255752     iterations=    13 aa     -1.01361        0.250487         1.04289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.48024783     iterations=    11 aa     0.442222        0.973698        0.874363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02784804     iterations=     8 aa      1.44743       -0.892770         1.63644    
guidesymopt> BEST orientation guidesym value     -21.73255752     for aa     -1.580357269        -2.102863440        -1.403321474     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7057650     RMS=    0.7136795299E-02
guidesymcheck> mean and sd:         0.4067873958        0.2998389840 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4120830757        0.3044945446 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15281 E=    -119.866938546649     steps=   86 RMS= 0.76266E-02 Markov E=    -119.705765029040     t=      939.6
guidesymopt> initial guidesym value for identity orientation=    -20.96853429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01971621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76903142     iterations=    10 aa    -0.247424        -1.57406        0.770999E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53149674     iterations=    16 aa      1.37562        -2.25327         1.50881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77737572     iterations=    12 aa     0.290199       -0.376614        0.809943E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.57349839     iterations=    16 aa     -1.17487       -0.354760         2.01089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.22666585     iterations=    13 aa    -0.227574       -0.971943        -2.22032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12163295     iterations=    11 aa     0.753879        -1.96937        -1.07142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88630908     iterations=    12 aa      1.61136       -0.199124       -0.965616E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88630908     iterations=     8 aa      1.50945        0.743164        0.790543    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.57349839     iterations=    12 aa    -0.407903        0.936866       -0.611211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.29695800     iterations=    29 aa     -1.14373        0.518256        -2.02021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.24179194     iterations=    14 aa      2.35677        0.921539E-01   -0.425665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01971621     iterations=    10 aa    -0.385151E-01   -0.134903       -0.741399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96157381     iterations=     8 aa    -0.462768        0.763761         1.49494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28270552     iterations=    16 aa      1.67155         2.02723        -1.32412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88630908     iterations=    12 aa     -1.25618        -1.06713         1.20173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01971621     iterations=    19 aa     -3.05845       -0.776818        0.214031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89294150     iterations=    11 aa    -0.104281        0.377757         1.88000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91428192     iterations=     6 aa      2.64481        -1.42336       -0.859971    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.29695800     iterations=    10 aa     -1.14156        0.227674        -1.62364    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.57349839     iterations=    20 aa      2.33866        0.582569         1.16051    
guidesymopt> BEST orientation guidesym value     -21.57349839     for aa     -1.174870274       -0.3547600630         2.010892351     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8669385     RMS=    0.7626621475E-02
guidesymcheck> mean and sd:         0.4032636167        0.2860709777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3301901306        1.3301901306       -3.1246518599
guidesymcheck> mean and sd:         0.4264539046        0.3448325889 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.5109556083        2.6175852205       -3.5330316135
      25        1.5380459821        1.6175802709       -2.8689837955
guidesymcheck> suggest replacing atom       25 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15282 E=     -119.2018179370 steps=   38 RMS= 0.68656E-02                               t=      939.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15283 E=     -119.5935739122 steps=   66 RMS= 0.51304E-02                               t=      939.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15284 E=    -117.791172609272     steps=  107 RMS= 0.64435E-02 Markov E=    -119.866938546649     t=      939.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15285 E=    -119.372641018410     steps=   99 RMS= 0.76297E-02 Markov E=    -119.866938546649     t=      939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15286 E=    -119.162306187275     steps=   99 RMS= 0.71861E-02 Markov E=    -119.866938546649     t=      939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15287 E=    -119.573382557479     steps=   92 RMS= 0.77849E-02 Markov E=    -119.866938546649     t=      940.0
guidesymopt> initial guidesym value for identity orientation=    -20.48372843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14128365    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61115406     iterations=     6 aa     -2.09274       -0.708274        0.852850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61696399     iterations=     8 aa     0.552635        0.998327         2.57902    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14256042     iterations=    10 aa      1.11792       -0.820098        -2.56776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62481611     iterations=    10 aa     -2.97439       -0.812368        0.320290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61978155     iterations=     9 aa    -0.152456       -0.772986E-01     2.50373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90461283     iterations=    14 aa    -0.447294         2.31371       -0.700558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68217333     iterations=    10 aa     -2.92264        0.815406       -0.537432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60300694     iterations=     7 aa      1.01471       -0.768541        0.651976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60300694     iterations=    12 aa     -2.20424        -1.18587         1.79633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62481611     iterations=     8 aa     -2.94943        0.562845        0.252496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06135758     iterations=    19 aa      1.23782        -1.10147         2.99504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06135758     iterations=    14 aa     0.676280         2.11311        0.661820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68217333     iterations=    11 aa     -2.62459         1.72589       -0.559144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65861183     iterations=    18 aa      1.82090        0.918590        -1.99245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43774954     iterations=    20 aa      2.83796       -0.112083       -0.470713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61978155     iterations=    13 aa    -0.783891        -2.96995       -0.172259    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.65012855     iterations=    20 aa      2.19368         1.28864         1.39785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61115406     iterations=    10 aa     0.383054E-01    -1.29846        -2.02898    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.65012855     iterations=    16 aa      2.09118       -0.592374        0.611012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82360113     iterations=    11 aa     -1.22903        -2.32072        -2.06557    
guidesymopt> BEST orientation guidesym value     -21.65012855     for aa      2.193678417         1.288640308         1.397852780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5733826     RMS=    0.7784856322E-02
guidesymcheck> mean and sd:         0.3953783943        0.3558150039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6193212017        1.6193212017       -3.1704792185
guidesymcheck> mean and sd:         0.3899190992        0.3396537024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15288 E=    -119.018001250621     steps=   94 RMS= 0.77021E-02 Markov E=    -119.573382557479     t=      940.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15289 E=    -118.236441364561     steps=   83 RMS= 0.65093E-02 Markov E=    -119.573382557479     t=      940.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15290 E=    -119.657958407206     steps=  107 RMS= 0.74698E-02 Markov E=    -119.573382557479     t=      940.2
guidesymopt> initial guidesym value for identity orientation=    -20.40929674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41366006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10198160     iterations=    17 aa     -2.32522       -0.336580       -0.728538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51616133     iterations=     8 aa     0.162350       -0.172690        0.378666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42067497     iterations=     7 aa      1.32528         1.23349         1.26875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61058379     iterations=    19 aa     -1.21086        0.231970         1.83681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10198160     iterations=    10 aa    -0.578418         1.01217         2.28697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77320643     iterations=    11 aa    -0.113323        0.113721        0.139210E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10198160     iterations=    12 aa     -2.29613       -0.431998       -0.687232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05118215     iterations=    12 aa      1.12747         1.82752        0.391029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05118215     iterations=    13 aa      1.51759        -1.03082         3.14686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60880616     iterations=     9 aa      2.21560         1.82946        -1.32277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61058379     iterations=    11 aa      1.61682        -1.42475        0.587741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51616133     iterations=    20 aa     -2.98445       -0.558275        0.333777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60880616     iterations=    10 aa    -0.671687       -0.946576        -2.44951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05118215     iterations=    10 aa    -0.965186       -0.374620       -0.575514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69364553     iterations=     8 aa    -0.846168        0.346624       -0.204266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31672842     iterations=     5 aa      1.46888         2.28548        0.143401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37221834     iterations=     6 aa     0.174031         2.18176        -1.67608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37119181     iterations=    15 aa     0.132051        0.703587       -0.347571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69364553     iterations=     9 aa    -0.916929        0.626983E-01    0.391449    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41366006     iterations=     8 aa      2.16938       -0.329794        0.746924    
guidesymopt> BEST orientation guidesym value     -21.41366006     for aa     -1.368626235        -2.153399897        -1.427640547     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6579584     RMS=    0.7469766439E-02
guidesymcheck> mean and sd:         0.4177383031        0.3327437533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4235145533        0.3298283964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15291 E=    -119.634309795589     steps=  131 RMS= 0.62041E-02 Markov E=    -119.657958407206     t=      940.3
guidesymopt> initial guidesym value for identity orientation=    -20.46656066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50759011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54505935     iterations=     7 aa      1.51684       -0.329273       -0.856404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60690273     iterations=     8 aa    -0.444615         2.30021        -1.43497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92435508     iterations=    23 aa     0.209989        -2.31132        0.630971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65931245     iterations=     7 aa    -0.636675         2.06901        -1.81410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97946941     iterations=    18 aa     0.319849        -2.31113        0.870466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.49276135     iterations=    12 aa     0.615687        -1.23425         2.37908    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.50759011     iterations=    10 aa     0.931940        -1.83699       -0.431104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42972781     iterations=    19 aa     -1.32701         1.51494        0.884547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60690273     iterations=    10 aa     0.938320        0.960474         1.69061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54194091     iterations=    12 aa      2.14495        0.391181         2.18835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60690273     iterations=     9 aa     0.533541         1.49086         2.38012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54505935     iterations=     9 aa    -0.856428        -1.55909         1.11679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92435508     iterations=    13 aa     -1.49039        -1.68729       -0.234371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.49276135     iterations=    27 aa      1.89977        0.950615       -0.266807    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.50759011     iterations=    20 aa     0.942937        -1.83025       -0.423394    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50759011     iterations=    10 aa    -0.900176        0.652844        0.231276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97946941     iterations=    14 aa     -1.99405       -0.995859       -0.495101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.49276135     iterations=    18 aa      2.20110       -0.971307        -1.21390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44413223     iterations=     7 aa     -2.50673         1.58354       -0.474833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74634765     iterations=     9 aa     -2.59700        -1.82916       -0.298187    
guidesymopt> BEST orientation guidesym value     -21.50759011     for aa     0.9429371666        -1.830254385       -0.4233937912     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6343098     RMS=    0.6204082445E-02
guidesymcheck> mean and sd:         0.4140383234        0.3331572339 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3998599847        0.3136110267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3804477891        2.5295124911       -3.5894535250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15292 E=    -118.707174796271     steps=  101 RMS= 0.71631E-02 Markov E=    -119.634309795589     t=      940.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15293 E=    -119.601829297776     steps=   96 RMS= 0.70450E-02 Markov E=    -119.634309795589     t=      940.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15294 E=    -120.113817385384     steps=  102 RMS= 0.77810E-02 Markov E=    -119.634309795589     t=      940.5
guidesymopt> initial guidesym value for identity orientation=    -20.39546361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10272724    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19785332     iterations=    10 aa      1.08365         1.78260        0.330275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98764403     iterations=    14 aa      1.36830        -2.13635         1.15985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68149925     iterations=    11 aa     0.978745E-01    0.194756        -2.79735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58970847     iterations=     8 aa     -1.40117        -1.17260        0.913708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48965899     iterations=    11 aa    -0.124269        0.395338         1.50133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98247978     iterations=    21 aa    -0.559926         2.23895       -0.481858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98764403     iterations=    11 aa    -0.636383        0.967175         2.15176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98247978     iterations=    14 aa     -2.43979       -0.593037E-01    0.893954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42082450     iterations=    17 aa     0.658111         1.33887       -0.996245    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19785332     iterations=    14 aa     -1.11560       -0.187168        -1.05712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10272724     iterations=    10 aa     0.764641        -1.99712       -0.568354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50566471     iterations=    11 aa     -1.84490       -0.992597       -0.206402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98764403     iterations=    14 aa     0.795547        0.512992       -0.743359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58970847     iterations=     8 aa      1.27746        0.668426        0.687527    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19785332     iterations=    10 aa    -0.867957       -0.633756       -0.224019    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19785332     iterations=     9 aa      1.21783        -1.13526         2.79628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98247978     iterations=    12 aa     -1.49154         1.69950        0.171165E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55370942     iterations=     5 aa      1.61614        0.682886        0.455402    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59193284     iterations=     8 aa     0.284267        -1.37517        -1.94041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29819688     iterations=     6 aa      2.54599         1.31765       -0.413441    
guidesymopt> BEST orientation guidesym value     -21.19785332     for aa      1.217825225        -1.135264400         2.796283878     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1138174     RMS=    0.7781024416E-02
guidesymcheck> mean and sd:         0.4226217536        0.3147283125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6462130995        1.6462130995       -3.2688350015
guidesymcheck> mean and sd:         0.4024377096        0.2834827466 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15295 E=    -119.539352339820     steps=   86 RMS= 0.75614E-02 Markov E=    -120.113817385384     t=      940.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15296 E=    -119.748536804421     steps=   72 RMS= 0.67597E-02 Markov E=    -120.113817385384     t=      940.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15297 E=    -120.116242639708     steps=   70 RMS= 0.48374E-02 Markov E=    -120.113817385384     t=      940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15298 E=    -119.475668736440     steps=   88 RMS= 0.69182E-02 Markov E=    -120.116242639708     t=      940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15299 E=    -118.939744892393     steps=  180 RMS= 0.70644E-02 Markov E=    -120.116242639708     t=      940.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15300 E=    -119.946459639975     steps=   81 RMS= 0.53750E-02 Markov E=    -120.116242639708     t=      940.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15301 E=    -120.198151775083     steps=   96 RMS= 0.78148E-02 Markov E=    -120.116242639708     t=      940.9
guidesymopt> initial guidesym value for identity orientation=    -20.52419328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18602552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99826829     iterations=    16 aa     0.835661        0.320438        -1.26288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18602552     iterations=    13 aa      2.00360       -0.632980        0.519381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44381675     iterations=    10 aa     0.949518        -1.23351         1.15869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90856175     iterations=    10 aa     0.154716        0.239572        -3.04503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78191337     iterations=     8 aa      1.26363       -0.750777       -0.876883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78191337     iterations=     8 aa     -1.29794         1.36526        -1.15957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52502323     iterations=     7 aa     -1.35218       -0.378988        0.142570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67549614     iterations=    11 aa     0.729838        -1.19729         1.65796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60017272     iterations=    14 aa    -0.399855E-01    0.760248        0.253741    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18602552     iterations=    13 aa     -1.07747        -1.20967         2.69648    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33305635     iterations=    18 aa      1.04807        0.326191         2.11340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42321600     iterations=     9 aa     -1.66936       -0.839823        0.860355E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78191337     iterations=     9 aa      1.21766        0.860017         1.01398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37382623     iterations=     8 aa     -2.84719       -0.222766       -0.450711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99826829     iterations=    10 aa     0.848040        0.301286        -1.30901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12836798     iterations=    21 aa     0.556028         2.20642        0.748435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13296937     iterations=    14 aa      2.25183       -0.358321        -1.11059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27388679     iterations=     7 aa     0.430586         1.05384         2.36521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41120664     iterations=     9 aa    -0.972575        -2.10419         1.05674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99826829     iterations=    13 aa     0.955256        0.973894E-01    -1.75208    
guidesymopt> BEST orientation guidesym value     -21.33305635     for aa      1.048071665        0.3261906954         2.113397957     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1981518     RMS=    0.7814775941E-02
guidesymcheck> mean and sd:         0.3997006844        0.3092419171 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3461288890        1.3461288890       -3.8938784502
guidesymcheck> mean and sd:         0.4026493430        0.3402305560 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8736908242        2.5733645728       -3.8311400165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15302 E=    -119.273062078675     steps=   65 RMS= 0.56024E-02 Markov E=    -120.198151775083     t=      941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15303 E=    -119.958741276990     steps=   64 RMS= 0.73779E-02 Markov E=    -120.198151775083     t=      941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15304 E=    -118.885877187975     steps=  121 RMS= 0.63133E-02 Markov E=    -120.198151775083     t=      941.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15305 E=    -118.554267323545     steps=  120 RMS= 0.68601E-02 Markov E=    -120.198151775083     t=      941.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15306 E=    -119.314688906498     steps=  102 RMS= 0.78631E-02 Markov E=    -120.198151775083     t=      941.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15307 E=    -120.198359293060     steps=  111 RMS= 0.61882E-02 Markov E=    -120.198151775083     t=      941.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15308 E=    -119.588544329398     steps=   98 RMS= 0.58434E-02 Markov E=    -120.198359293060     t=      941.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15309 E=    -119.867842911433     steps=   57 RMS= 0.68952E-02 Markov E=    -120.198359293060     t=      941.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15310 E=    -120.198508127545     steps=   71 RMS= 0.77502E-02 Markov E=    -120.198359293060     t=      941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15311 E=    -120.198111679545     steps=   76 RMS= 0.75852E-02 Markov E=    -120.198508127545     t=      941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15312 E=    -119.517746272528     steps=   78 RMS= 0.71044E-02 Markov E=    -120.198111679545     t=      941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15313 E=    -119.635688498978     steps=  105 RMS= 0.58701E-02 Markov E=    -120.198111679545     t=      941.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15314 E=    -120.199109689213     steps=   78 RMS= 0.44414E-02 Markov E=    -120.198111679545     t=      941.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15315 E=    -120.503582209908     steps=   78 RMS= 0.62173E-02 Markov E=    -120.199109689213     t=      941.7
guidesymopt> initial guidesym value for identity orientation=    -20.37004910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09876925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44537986     iterations=    22 aa     0.691345       -0.662206        0.785469E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09876925     iterations=    12 aa      2.00449         1.52239         1.47127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47358413     iterations=     9 aa     0.878287        -1.52511        0.784349    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44537986     iterations=    11 aa     0.656973       -0.695961       -0.143159E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16480375     iterations=    15 aa    -0.642774       -0.865951        0.212542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64987094     iterations=    12 aa    -0.405563         2.27613        -1.54763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16480375     iterations=     9 aa     -1.19911        0.232659E-01    -1.48802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59127654     iterations=     9 aa     -1.30818         2.00627        -1.67633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09876925     iterations=     9 aa     -1.01738        0.408772        0.572084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09876925     iterations=    34 aa    -0.261456         1.12043        -1.14925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98972940     iterations=    13 aa      1.00449       -0.835435        -2.83100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16480375     iterations=    30 aa     0.972032         1.84150        0.332383    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44537986     iterations=    15 aa     -2.34337       -0.570810E-01    0.897957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05182370     iterations=    16 aa     0.317215        0.758753        0.223169    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.44537986     iterations=    24 aa      2.10537         1.87489        -1.46144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09876925     iterations=    13 aa    -0.298415         1.10307        -1.08734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05182370     iterations=    13 aa     -2.56680       -0.947482E-02   -0.970016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38868923     iterations=    10 aa      1.53878        0.847202        0.493047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05182370     iterations=     7 aa     0.285056        0.773078        0.303740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47358413     iterations=     9 aa     0.701801         1.31877       -0.784853    
guidesymopt> BEST orientation guidesym value     -21.44537986     for aa     -2.343373735       -0.5708102400E-01    0.8979573518     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5035822     RMS=    0.6217340891E-02
guidesymcheck> mean and sd:         0.4027469174        0.3652959779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6602740515        1.6602740515       -3.5305238645
guidesymcheck> mean and sd:         0.4112460079        0.4066165689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.4453560409        3.7455777959       -3.4814249686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15316 E=    -119.532102241661     steps=  170 RMS= 0.75934E-02 Markov E=    -120.503582209908     t=      941.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15317 E=    -119.345708472097     steps=  103 RMS= 0.51929E-02 Markov E=    -120.503582209908     t=      941.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15318 E=    -119.350766608181     steps=  166 RMS= 0.79932E-02 Markov E=    -120.503582209908     t=      942.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15319 E=    -119.279625944477     steps=  112 RMS= 0.79182E-02 Markov E=    -120.503582209908     t=      942.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15320 E=    -119.406282491601     steps=   95 RMS= 0.74665E-02 Markov E=    -120.503582209908     t=      942.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15321 E=    -120.502356780700     steps=   95 RMS= 0.68898E-02 Markov E=    -120.503582209908     t=      942.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15322 E=    -120.708474394080     steps=   74 RMS= 0.72926E-02 Markov E=    -120.502356780700     t=      942.2
guidesymopt> initial guidesym value for identity orientation=    -20.17972944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91385266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44305737     iterations=     8 aa     -1.19852         2.11745        -1.73764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15885347     iterations=     7 aa     -2.01784        0.176554        -1.43928    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91385266     iterations=    18 aa      1.27172        -1.81056       -0.290369    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91385266     iterations=    15 aa    -0.887396E-01     1.03821        -1.44523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25421444     iterations=    15 aa     -2.00292         2.51462        0.172554E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.58058447     iterations=     8 aa     0.796151         2.33433        -1.17134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23176797     iterations=    14 aa      2.31644        0.978135E-01   -0.326383E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00625356     iterations=    11 aa      1.01817       -0.563818        -2.39168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91385266     iterations=     9 aa     -1.05319       -0.507896         2.08812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54335668     iterations=    18 aa     -1.52364        0.312512       -0.266299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09768747     iterations=     8 aa      2.41618         1.45810        0.571919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30942029     iterations=    13 aa    -0.719573         1.30567        0.805405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91385266     iterations=     9 aa    -0.867185        0.399574        0.492928    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.58058447     iterations=     8 aa     -1.02108        -1.04493        -2.76657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23176797     iterations=    12 aa      1.39084         2.07668        0.859000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30942029     iterations=    10 aa     -1.71264        0.562977         1.94614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18698052     iterations=     9 aa    -0.136873         2.22969        0.946830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18698052     iterations=    28 aa      2.13662        0.406228       -0.759409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00625356     iterations=    12 aa     0.965953        0.241038E-01    -1.43799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39576340     iterations=     8 aa      1.67795        0.406429         2.19708    
guidesymopt> BEST orientation guidesym value     -21.58058447     for aa     0.7961513166         2.334333239        -1.171341276     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7084744     RMS=    0.7292648279E-02
guidesymcheck> mean and sd:         0.3326635884        0.3083462183 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5307862930        1.5307862930       -3.5689631191
guidesymcheck> mean and sd:         0.3450718474        0.3181884407 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15323 E=    -120.763391076820     steps=   61 RMS= 0.67531E-02 Markov E=    -120.708474394080     t=      942.3
guidesymopt> initial guidesym value for identity orientation=    -20.14229534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96504516    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96504516     iterations=    17 aa      2.30391        0.706447         1.00184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97517787     iterations=     7 aa     0.917357        0.154830        -1.19273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96504516     iterations=     8 aa      2.31808        0.531096        0.935421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21829153     iterations=    12 aa     -2.16369        0.211121         1.70579    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.61643640     iterations=    10 aa     0.393421         2.36185        -1.02567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97517787     iterations=    11 aa      1.01328       -0.583705        -2.43891    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.61643640     iterations=    12 aa      1.48822         2.19011        -1.36170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97517787     iterations=    11 aa      1.00494       -0.187326        -1.83699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18806473     iterations=     9 aa    -0.755255        0.751113         1.00427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26251986     iterations=    12 aa     0.166823        -1.19547         1.56687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96504516     iterations=    12 aa    -0.251840E-01     1.07017        -1.63327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96504516     iterations=     8 aa     0.233130E-01     1.08474        -1.71395    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.61643640     iterations=    18 aa    -0.646081         2.14080       -0.563193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26251986     iterations=    13 aa     0.328603        -1.21022         1.78537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96504516     iterations=    13 aa     0.329857         1.14320        -2.17171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20427059     iterations=    12 aa     -2.08521        0.899097        -1.79901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96504516     iterations=    11 aa    -0.685559        -2.43777        -1.19780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96504516     iterations=     9 aa     -1.88890        -2.14002        -1.45178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26251986     iterations=    13 aa    -0.410866        -1.01038        0.636128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97517787     iterations=    18 aa     -1.59773        -1.61279       -0.176762E-01
guidesymopt> BEST orientation guidesym value     -21.61643640     for aa     0.3934213583         2.361854887        -1.025671908     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7633911     RMS=    0.6753061178E-02
guidesymcheck> mean and sd:         0.3285688422        0.3186828611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8089628239        1.8089628239       -3.5712817496
guidesymcheck> mean and sd:         0.3227215611        0.2826569409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1835103498        2.4141017785       -3.7213013292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15324 E=    -120.626056533328     steps=   72 RMS= 0.77295E-02 Markov E=    -120.763391076820     t=      942.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15325 E=    -120.763689423457     steps=   83 RMS= 0.68619E-02 Markov E=    -120.763391076820     t=      942.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15326 E=    -120.365379035698     steps=  125 RMS= 0.76501E-02 Markov E=    -120.763689423457     t=      942.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15327 E=    -120.574637191722     steps=  111 RMS= 0.75462E-02 Markov E=    -120.763689423457     t=      942.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15328 E=    -119.183314612552     steps=   96 RMS= 0.74011E-02 Markov E=    -120.763689423457     t=      942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15329 E=    -120.762906564991     steps=   75 RMS= 0.76270E-02 Markov E=    -120.763689423457     t=      942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15330 E=    -120.763796426127     steps=   74 RMS= 0.67978E-02 Markov E=    -120.762906564991     t=      942.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15331 E=    -119.722122942319     steps=  113 RMS= 0.53058E-02 Markov E=    -120.763796426127     t=      942.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15332 E=    -120.595028455667     steps=  114 RMS= 0.69502E-02 Markov E=    -120.763796426127     t=      942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15333 E=    -119.870519680674     steps=   81 RMS= 0.73289E-02 Markov E=    -120.763796426127     t=      942.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15334 E=    -120.271784152015     steps=   88 RMS= 0.76672E-02 Markov E=    -120.763796426127     t=      942.9
guidesymopt> initial guidesym value for identity orientation=    -20.31333054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87958464    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87958464     iterations=    14 aa    -0.655926        0.732412       -0.377181    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09703756     iterations=    16 aa    -0.873786       -0.614853       -0.355190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37853554     iterations=    14 aa      1.11670         2.30610        -1.26267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17083211     iterations=     7 aa     0.365634        0.320989E-01   -0.150287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87958464     iterations=    13 aa    -0.903327        0.391637        0.415394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24242246     iterations=     8 aa     -1.11317         1.87139        0.428291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09703756     iterations=    14 aa      1.78444        -2.18912        -1.64568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76312089     iterations=    23 aa     0.174831        0.919532        0.922585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87958464     iterations=    17 aa    -0.770662        -2.41653        -1.27645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09703756     iterations=    16 aa    -0.936561       -0.530488       -0.531651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76312089     iterations=    19 aa    -0.879497        0.924667         2.62024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13833518     iterations=    10 aa     0.554531       -0.514800E-01    0.243728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30456573     iterations=    12 aa      1.05822        0.534157        0.103338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37596697     iterations=    12 aa      1.05598        -2.90281       -0.215310E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76312089     iterations=    14 aa      1.08973       -0.528883        -2.43964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87958464     iterations=    24 aa     -1.01616        0.103383        0.978118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31422797     iterations=     7 aa    -0.820698        -2.75308       -0.585066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09703756     iterations=    17 aa     -1.05318         2.19762         1.33813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37596697     iterations=     8 aa     -2.04584         2.45514       -0.754409E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24842084     iterations=     9 aa      1.33776        0.859274       -0.338488    
guidesymopt> BEST orientation guidesym value     -21.37853554     for aa      1.116696765         2.306096436        -1.262665460     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2717842     RMS=    0.7667247567E-02
guidesymcheck> mean and sd:         0.3575400882        0.3097856074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6386476100        1.6386476100       -3.2066474190
guidesymcheck> mean and sd:         0.3597539709        0.3040027298 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15335 E=    -119.219691937752     steps=  114 RMS= 0.66415E-02 Markov E=    -120.271784152015     t=      943.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15336 E=    -120.266740525460     steps=  135 RMS= 0.72267E-02 Markov E=    -120.271784152015     t=      943.1
guidesymopt> initial guidesym value for identity orientation=    -20.36277191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99956383    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99956383     iterations=    15 aa    -0.758283        -1.39384         2.98284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37536233     iterations=     9 aa      1.49330        -1.97512        -2.02050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81840664     iterations=    18 aa     -1.60325        -1.56934       -0.962978E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15251091     iterations=    15 aa     -2.46171         1.52634        0.854957E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99956383     iterations=    12 aa     0.573541        -2.20551       -0.759218    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44808491     iterations=     9 aa     0.670018       -0.688034       -0.738403E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44808491     iterations=    23 aa     -2.32280       -0.613054E-01    0.855184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16919564     iterations=    11 aa     -2.86832        0.275319         1.01215    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44808491     iterations=    13 aa     -2.11665        0.689477        0.497614    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44808491     iterations=    11 aa     0.485034       -0.843334       -0.534702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81840664     iterations=     8 aa     0.263862        -2.37873        0.843202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13216070     iterations=    10 aa     -1.18322       -0.293625E-02    -1.45634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99956383     iterations=    16 aa      1.38579        -1.69009       -0.286957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16561746     iterations=     8 aa     -1.36686        0.231697        0.232305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81840664     iterations=    10 aa     -2.42112        0.933020        -1.18171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37536233     iterations=     9 aa     -1.49656        0.178493        -1.33521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81840664     iterations=    23 aa     0.953597        0.174106        -1.26690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44084044     iterations=     6 aa     0.420562E-01    0.540540E-01    -2.16506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99956383     iterations=    14 aa    -0.890271        0.402161        0.382695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29104234     iterations=    16 aa     0.411468         2.93849       -0.854650    
guidesymopt> BEST orientation guidesym value     -21.44808491     for aa     0.4850343266       -0.8433339325       -0.5347020948     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2667405     RMS=    0.7226686656E-02
guidesymcheck> mean and sd:         0.3572922166        0.2887211240 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2799827420        1.2799827420       -3.6332672821
guidesymcheck> mean and sd:         0.3567286620        0.3182283716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9251254998        2.9857975727       -3.1227717541
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15337 E=    -120.108943290583     steps=   88 RMS= 0.74164E-02 Markov E=    -120.266740525460     t=      943.2
guidesymopt> initial guidesym value for identity orientation=    -20.41143635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91545681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11818066     iterations=    19 aa     -1.13046       -0.166699        -1.21200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23847272     iterations=    16 aa     0.481677         1.16697         1.28863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91545681     iterations=     9 aa    -0.852566        0.446051        0.312070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43309221     iterations=    10 aa    -0.167909        -1.66411       -0.171981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91545681     iterations=     8 aa      2.24923       -0.188441        0.630182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78738076     iterations=    20 aa     -1.35798        0.765886         3.09683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78738076     iterations=    16 aa     0.546908        -2.35538        0.955086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27587539     iterations=    10 aa      1.36488         1.28766        -1.17662    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11818066     iterations=    22 aa      1.12727         1.75304        0.217471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78738076     iterations=     7 aa     0.486523        0.783569        0.259388    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37734823     iterations=    11 aa     -1.05964        -1.03336        -2.79576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37648979     iterations=    17 aa    -0.203756        -1.41419        -1.20804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49081679     iterations=     8 aa     -1.07913        -1.12812         1.08868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43309221     iterations=     9 aa     0.618693         1.37927       -0.703191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11818066     iterations=    15 aa      1.20730         1.69479        0.159581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43901107     iterations=     9 aa    -0.326010E-01    0.152789E-01   -0.267774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78738076     iterations=    17 aa    -0.230791         1.02673         1.68637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43309221     iterations=     7 aa      2.36746        0.130380         2.14555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78738076     iterations=    18 aa     -1.90914        -1.18151       -0.351030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11818066     iterations=    15 aa     -1.18080       -0.799569E-02    -1.45812    
guidesymopt> BEST orientation guidesym value     -21.37734823     for aa     -1.059638204        -1.033364418        -2.795755627     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1089433     RMS=    0.7416353309E-02
guidesymcheck> mean and sd:         0.3334165340        0.2558918869 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.1215607789        1.1215607789       -3.6710531862
      12        1.2002906977        1.2002906977       -3.5086615301
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15338 E=     -119.1362544617 steps=   91 RMS= 0.68112E-02                               t=      943.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15339 E=     -118.7695371606 steps=   56 RMS= 0.79655E-02                               t=      943.3
guidesymcheck> mean and sd:         0.3348986307        0.2833162302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7924772060        2.6894360332       -2.6635382593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15340 E=    -118.916074319646     steps=   94 RMS= 0.48414E-02 Markov E=    -120.108943290583     t=      943.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15341 E=    -120.140886099275     steps=  101 RMS= 0.68090E-02 Markov E=    -120.108943290583     t=      943.4
guidesymopt> initial guidesym value for identity orientation=    -20.63322068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09718858    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.56410311     iterations=    13 aa     0.392132       -0.921668       -0.693307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09718858     iterations=    31 aa      1.99806       -0.944533        0.261643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11356106     iterations=    14 aa     0.334530        -2.37925        0.976242    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28180241     iterations=     7 aa    -0.425963       -0.146466         1.38617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51449915     iterations=    16 aa    -0.181840E-01    -2.15269       -0.388408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09718858     iterations=    13 aa    -0.319533        0.940234        -1.04589    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.56410311     iterations=     9 aa     0.381101       -0.927924       -0.716268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09718858     iterations=    11 aa    -0.511496        0.812922       -0.616018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48417442     iterations=     7 aa     -1.46522       -0.938299       -0.666679    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.56410311     iterations=     7 aa     0.995146       -0.250178        0.996772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47405189     iterations=     8 aa    -0.469127         2.70010        -1.53884    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.56410311     iterations=    17 aa    -0.259581        -1.12250        -1.82728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39618068     iterations=    14 aa      2.35240        0.167364       -0.183559E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21696760     iterations=     8 aa     -1.01681       -0.398835       -0.810985    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.56410311     iterations=    12 aa    -0.251086        -1.12170        -1.81489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09718858     iterations=    12 aa     -1.04996       -0.395753         1.89167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04711079     iterations=    13 aa     -2.07769        -1.05662       -0.593663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68048743     iterations=     8 aa      1.19505        -1.07289        -1.11743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11356106     iterations=    17 aa     -2.21008         1.45800        -1.31427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09718858     iterations=     8 aa     -1.04455       -0.492389         2.03278    
guidesymopt> BEST orientation guidesym value     -21.56410311     for aa     0.3921315378       -0.9216679695       -0.6933067240     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1408861     RMS=    0.6809024212E-02
guidesymcheck> mean and sd:         0.3358470950        0.2856290766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2384183531        1.2384183531       -3.6855821995
guidesymcheck> mean and sd:         0.3249836685        0.2822987162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7188656235        2.5112753834       -3.1958553094
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15342 E=    -119.230503869396     steps=  131 RMS= 0.63376E-02 Markov E=    -120.140886099275     t=      943.5
guidesymopt> initial guidesym value for identity orientation=    -20.63037798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39238184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39238184     iterations=    11 aa     -1.19264       -0.910944E-01     1.60238    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39238184     iterations=    16 aa    -0.357278        -2.25514        -1.04917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.27662110     iterations=    21 aa     0.652441        0.477953       -0.520966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84179565     iterations=    14 aa     -2.43169        0.176042         1.33630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.37646575     iterations=    18 aa    -0.352344        0.784158       -0.828367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.27662110     iterations=    10 aa     0.158921        0.812452        0.887867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91545298     iterations=    12 aa     -2.01096        -1.79185       -0.710028E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39238184     iterations=     8 aa    -0.700121        0.789087       -0.475176E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.30702795     iterations=    20 aa     0.552860        0.772159        0.394986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86939519     iterations=     7 aa     -2.65835       -0.920594        0.314375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94922233     iterations=    10 aa      2.68440        -1.10126       -0.423422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74924094     iterations=     4 aa     0.399408       -0.163660         3.07154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03203094     iterations=     9 aa      1.33401        -1.42160        0.460078    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.46497512     iterations=    26 aa     0.462637         2.33498        -1.02213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30702795     iterations=     9 aa      1.04305       -0.731431E-01    -1.47955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.37646575     iterations=    19 aa     0.183488        -2.43808       -0.767127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.27662110     iterations=    20 aa     -2.18207       -0.982381       -0.470747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.27662110     iterations=    21 aa      3.44044        0.274770E-02     1.14408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27662110     iterations=    19 aa     0.790800        0.285113        -1.06036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91545298     iterations=     7 aa      2.85966        -1.40214        0.702607    
guidesymopt> BEST orientation guidesym value     -21.46497512     for aa     0.4626373110         2.334976848        -1.022130790     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2305039     RMS=    0.6337590809E-02
guidesymcheck> mean and sd:         0.4198621613        0.3114221066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9457222801        1.9457222801       -3.3330426589
guidesymcheck> mean and sd:         0.4222206984        0.2913096438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3523762314        2.3129311003       -3.3674236819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15343 E=    -119.840003585163     steps=   81 RMS= 0.79175E-02 Markov E=    -119.230503869396     t=      943.6
guidesymopt> initial guidesym value for identity orientation=    -20.54498221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19588520    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21015179     iterations=     9 aa     0.529218         1.03019        -2.53949    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21015179     iterations=    14 aa    -0.842783       -0.873060         2.69683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79676044     iterations=    11 aa     0.482933        -2.68220         1.42783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17759521     iterations=    23 aa    -0.163487        0.899881         1.69119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73679445     iterations=    12 aa    -0.841446        -2.08942       -0.630241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17759521     iterations=    11 aa     0.846022        0.158513        -1.25443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05787237     iterations=    12 aa     -2.27308        0.305414       -0.944412    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39001718     iterations=    11 aa    -0.337678        -1.05783        0.748802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69151726     iterations=     8 aa     0.435821         1.23669         1.35818    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39001718     iterations=    17 aa    -0.892027       -0.626707       -0.418755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17759521     iterations=    19 aa     0.514285E-01    0.858269         1.24504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05787237     iterations=    13 aa     0.805467        -2.34163         1.27873    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39001718     iterations=    17 aa    -0.807460E-01     2.19609        0.911049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05787237     iterations=    11 aa     -1.99251       -0.813071       -0.370979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74124389     iterations=    15 aa     -1.11149        -1.09006         1.34930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19588520     iterations=    12 aa    -0.620749E-01     1.14128        -1.30529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21015179     iterations=    10 aa     0.330579        -2.40744       -0.755403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29286183     iterations=     8 aa     -2.33876       -0.350063         1.01872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91803314     iterations=    11 aa    -0.966470         1.16314         1.07781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81498513     iterations=    16 aa      1.52853         1.00827         2.24986    
guidesymopt> BEST orientation guidesym value     -21.39001718     for aa    -0.8074601840E-01     2.196086991        0.9110486515     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8400036     RMS=    0.7917465424E-02
guidesymcheck> mean and sd:         0.4352557300        0.3696563166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.3368350811        2.3368350811       -3.4701961522
guidesymcheck> mean and sd:         0.4552691508        0.3468685629 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15344 E=    -119.687601249845     steps=   94 RMS= 0.64742E-02 Markov E=    -119.840003585163     t=      943.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15345 E=    -119.646609298803     steps=  170 RMS= 0.70360E-02 Markov E=    -119.840003585163     t=      943.8
guidesymopt> initial guidesym value for identity orientation=    -20.36209499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22799733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10571039     iterations=    11 aa      1.28323         1.71708        0.979997E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63191702     iterations=     7 aa      1.34605        -1.55843        -1.65907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04521629     iterations=    15 aa    -0.969523       -0.308618         2.15010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10571039     iterations=     9 aa    -0.315247         2.29453        0.960179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04521629     iterations=     8 aa    -0.875250        0.125418         1.32104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11427012     iterations=    16 aa     -2.07452       -0.524935       -0.510177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11427012     iterations=    13 aa     0.660971        0.817477        0.390986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11427012     iterations=    15 aa      1.14457       -0.141404        -1.43619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59549438     iterations=    11 aa     -1.00021         1.14236        -1.32884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68008592     iterations=     6 aa     -1.35794        -1.88656         1.73976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63191702     iterations=     9 aa     -1.00455        -1.09040        0.815445    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22799733     iterations=     9 aa      1.87159       -0.820072        0.557990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71883747     iterations=    10 aa      3.13677        0.978525       -0.320003E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10571039     iterations=    15 aa    -0.653710         2.28904         1.09645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04521629     iterations=    10 aa      1.36627        -1.88391       -0.988480E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66902401     iterations=     7 aa    -0.726195        -1.53977        -2.01168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05347891     iterations=    10 aa    -0.843329        0.717156        -2.66348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13222279     iterations=    16 aa     -2.46883       -0.842526         1.13889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57628874     iterations=    13 aa     -1.60418       -0.863659        0.915820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10571039     iterations=    14 aa      2.32991       -0.136939        -1.00134    
guidesymopt> BEST orientation guidesym value     -21.22799733     for aa      1.871588649       -0.8200721486        0.5579902571     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6466093     RMS=    0.7036026757E-02
guidesymcheck> mean and sd:         0.4639042777        0.3680394394 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6348424316        1.6348424316       -3.2719591836
      38        1.6498652406        1.6498652406       -3.4244050527
guidesymcheck> suggest replacing atom       38 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15346 E=     -119.5746204853 steps=  181 RMS= 0.57356E-02                               t=      943.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15347 E=     -119.7467058425 steps=  182 RMS= 0.62609E-02                               t=      944.0
guidesymcheck> mean and sd:         0.4571463175        0.3506560297 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6176737067        2.4354351259       -3.1222718514
guidesymcheck> new minimum improves the energy from     -119.6466093     to     -119.7467058    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15348 E=    -119.091093024951     steps=  177 RMS= 0.59952E-02 Markov E=    -119.746705842506     t=      944.1
guidesymopt> initial guidesym value for identity orientation=    -20.16842877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89419921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21206568     iterations=    11 aa     0.434789         2.17400        -1.68415    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36797906     iterations=     8 aa     -2.39558       -0.530205E-01    -1.98400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94420562     iterations=    13 aa    -0.945110         1.11626        -3.00654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77521742     iterations=    18 aa     0.330698        -1.01425       -0.852982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51243269     iterations=    11 aa      1.06371       -0.668886         2.61178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26734805     iterations=    13 aa     -2.37097         1.94689       -0.839800E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64732548     iterations=    15 aa     -1.12452       -0.237212         1.54416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67546671     iterations=    12 aa    -0.217737         1.16774        -1.11397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77521742     iterations=    28 aa      1.06133         1.20383         2.82744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51243269     iterations=     8 aa     0.225513         2.26440        0.348725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36797906     iterations=    17 aa    -0.364126         1.34928        0.442755    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94420562     iterations=     9 aa      2.16081        0.762730       -0.506984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57120049     iterations=    12 aa     0.866860        0.219403       -0.816639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77521742     iterations=    11 aa    -0.191417        -1.17226        -1.70201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36797906     iterations=    11 aa     -2.02630       -0.697165        -1.67713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28098951     iterations=    18 aa    -0.224512         1.65559        0.896424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77521742     iterations=    12 aa      1.18831        0.375531         1.95220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77521742     iterations=    29 aa    -0.325282         2.18092       -0.743150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57120049     iterations=    11 aa     0.336197        0.838532        0.943414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47883775     iterations=    10 aa     0.360234        0.267588         2.53139    
guidesymopt> BEST orientation guidesym value     -20.94420562     for aa      2.160806954        0.7627295122       -0.5069835742     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7467058     RMS=    0.5995173462E-02
guidesymcheck> mean and sd:         0.4664596557        0.3309957650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355016351        0.3023977040 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15349 E=    -119.594688379487     steps=  141 RMS= 0.58976E-02 Markov E=    -119.746705842506     t=      944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15350 E=    -119.528827306664     steps=   87 RMS= 0.71978E-02 Markov E=    -119.746705842506     t=      944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15351 E=    -118.587028787316     steps=  130 RMS= 0.59125E-02 Markov E=    -119.746705842506     t=      944.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15352 E=    -119.080114268825     steps=  107 RMS= 0.47473E-02 Markov E=    -119.746705842506     t=      944.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15353 E=    -119.935409986976     steps=  101 RMS= 0.49681E-02 Markov E=    -119.746705842506     t=      944.5
guidesymopt> initial guidesym value for identity orientation=    -20.34657253    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30802581    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30802581     iterations=    13 aa    -0.389581       -0.797966        0.546424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50241550     iterations=    12 aa     -1.51425         1.00656       -0.653024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30802581     iterations=    13 aa      2.45276       -0.368647       -0.960534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30802581     iterations=    12 aa    -0.182978E-01     2.39291        0.767413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93425111     iterations=    24 aa      1.56656        -1.45418        0.107642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92961713     iterations=    13 aa     -1.73082        -1.28177       -0.230965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18911346     iterations=    14 aa     -1.01517         1.97329       -0.454994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92961713     iterations=    16 aa     -1.35645        -1.66217        0.589931E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18911346     iterations=    12 aa     -2.31867       -0.327716        0.900100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37161227     iterations=    11 aa     -1.88010        0.619688       -0.837800    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30802581     iterations=    10 aa     0.752167       -0.962854         2.57487    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30802581     iterations=    17 aa      1.31628        -2.90365        -1.37612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93425111     iterations=    13 aa      1.46267        -1.55619        0.276111E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92961713     iterations=     7 aa     0.502928        0.868523        0.384680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92961713     iterations=    16 aa      1.17518       -0.508008        -2.22792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58507164     iterations=     9 aa    -0.196625        -1.42586        -2.71238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92961713     iterations=    14 aa    -0.801187         1.09073         2.43618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23551975     iterations=     8 aa    -0.958643E-01   -0.967273        -2.61338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92961713     iterations=     8 aa     -2.35007        0.605061        -1.16954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52833808     iterations=    14 aa     0.318855        0.861680        -2.57980    
guidesymopt> BEST orientation guidesym value     -21.30802581     for aa    -0.3895811839       -0.7979658964        0.5464244832     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9354100     RMS=    0.4968084490E-02
guidesymcheck> mean and sd:         0.4445075163        0.3542853400 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.8373514119        1.8373514119       -3.3856539424
guidesymcheck> mean and sd:         0.4429036227        0.3233886644 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15354 E=    -119.412023925068     steps=  143 RMS= 0.63360E-02 Markov E=    -119.935409986976     t=      944.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15355 E=    -120.197731861429     steps=  118 RMS= 0.78840E-02 Markov E=    -119.935409986976     t=      944.7
guidesymopt> initial guidesym value for identity orientation=    -20.42096624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55801830    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11416876     iterations=    17 aa      1.53754         1.64321        0.463218E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91866668     iterations=    15 aa     0.433994        -2.18422       -0.600788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34697821     iterations=     9 aa      1.78537        0.133631        0.319214E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91866668     iterations=    20 aa     -1.12773       -0.138022         1.75350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17770809     iterations=     9 aa      1.70680        0.786603         2.10481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35013547     iterations=    11 aa    -0.820576        -1.79189        -1.18333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55801830     iterations=     8 aa     0.842976E-01   -0.211654E-01    -1.24359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68304459     iterations=     5 aa    -0.468972       -0.219589         3.04599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40654964     iterations=     9 aa     -1.25912         1.25859         1.27932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91866668     iterations=     9 aa     -2.77847        -1.25823        -1.55168    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11416876     iterations=    11 aa     -2.73521         1.45235         1.41075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34697821     iterations=    18 aa      1.78421        0.149600        0.447517E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11416876     iterations=    11 aa     0.546809        -1.03398         2.34592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47544250     iterations=     9 aa     -2.58603       -0.791736        -1.00080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40654964     iterations=    11 aa    -0.489071         1.56914        0.562284    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11416876     iterations=    10 aa      1.66520         1.51355       -0.406380E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90097130     iterations=    10 aa    -0.826708         2.12848       -0.624045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90097130     iterations=    11 aa     0.467354       -0.839916       -0.807310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40654964     iterations=    19 aa      1.98026       -0.443038         2.09333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60750670     iterations=     7 aa    -0.783918        0.340026        0.605319E-01
guidesymopt> BEST orientation guidesym value     -21.11416876     for aa      1.537536218         1.643211575        0.4632176597E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1977319     RMS=    0.7884021280E-02
guidesymcheck> mean and sd:         0.4594489315        0.3851258251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.3898453352        2.3898453352       -2.6328553352
guidesymcheck> mean and sd:         0.4751752745        0.3934662766 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.0191173033        4.4089626385       -2.6328553352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15356 E=    -119.600990954796     steps=  106 RMS= 0.63485E-02 Markov E=    -120.197731861429     t=      944.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15357 E=    -118.827587385788     steps=   90 RMS= 0.52128E-02 Markov E=    -120.197731861429     t=      944.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15358 E=    -118.877450430258     steps=  123 RMS= 0.73133E-02 Markov E=    -120.197731861429     t=      944.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15359 E=    -120.455635894114     steps=   91 RMS= 0.69130E-02 Markov E=    -120.197731861429     t=      945.0
guidesymopt> initial guidesym value for identity orientation=    -20.11392051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84750549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64162773     iterations=     6 aa     0.804443       -0.439801        0.182641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08202359     iterations=     5 aa     -1.54069         1.34647         1.08858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64162773     iterations=     8 aa     -2.29092       -0.800719        0.961766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77427853     iterations=    18 aa     -1.58430        -1.36928       -0.211768    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84750549     iterations=    13 aa    -0.127107         1.05908        -1.37588    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92798714     iterations=     7 aa    -0.898196       -0.273303       -0.990977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78954100     iterations=    13 aa      1.99184         1.43682         1.52036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07947050     iterations=    12 aa     0.631183         1.34366       -0.792168E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92798714     iterations=     8 aa     -1.18751         2.30076         1.17020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10294353     iterations=     8 aa    -0.801365        0.248318         2.77591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48017446     iterations=    10 aa    -0.415545       -0.519547E-01     2.51051    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92798714     iterations=    12 aa      1.29576         1.83669        0.138053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48017446     iterations=    12 aa    -0.155483        0.275405        0.173538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27421593     iterations=     9 aa    -0.129908E-03    -1.55957        0.925847E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21440670     iterations=     8 aa    -0.322683        0.866379        -1.82413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29924904     iterations=     5 aa     0.584075        0.515902        0.808170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39061903     iterations=    10 aa     0.183006        0.806335E-01     2.02293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64162773     iterations=     8 aa      2.29123         1.99525        -1.44797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07947050     iterations=     8 aa     -1.29509         1.27074         1.83369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39061903     iterations=    10 aa     -2.94577       -0.675561        0.186276    
guidesymopt> BEST orientation guidesym value     -20.92798714     for aa     -1.187514432         2.300762946         1.170195460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4556359     RMS=    0.6913023378E-02
guidesymcheck> mean and sd:         0.4175978041        0.2975141176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3906667804        1.3906667804       -2.7452137053
guidesymcheck> mean and sd:         0.4313188171        0.3249830041 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6304168261        3.0210836065       -2.7452137053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15360 E=    -119.596384783951     steps=   78 RMS= 0.79627E-02 Markov E=    -120.455635894114     t=      945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15361 E=    -120.458226347347     steps=   77 RMS= 0.56478E-02 Markov E=    -120.455635894114     t=      945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15362 E=    -119.764369811757     steps=   89 RMS= 0.59924E-02 Markov E=    -120.458226347347     t=      945.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15363 E=    -120.458411105985     steps=  111 RMS= 0.54920E-02 Markov E=    -120.458226347347     t=      945.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15364 E=    -119.889115186353     steps=   88 RMS= 0.74097E-02 Markov E=    -120.458411105985     t=      945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15365 E=    -119.078385589782     steps=  110 RMS= 0.65864E-02 Markov E=    -120.458411105985     t=      945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15366 E=    -119.739569960536     steps=  110 RMS= 0.63878E-02 Markov E=    -120.458411105985     t=      945.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15367 E=    -120.211831474817     steps=   69 RMS= 0.62881E-02 Markov E=    -120.458411105985     t=      945.4
guidesymopt> initial guidesym value for identity orientation=    -20.27350463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71910128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27867242     iterations=     8 aa    -0.870379         1.16530        -1.46489    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08838932     iterations=    14 aa    -0.509227         2.40472        0.988364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36073496     iterations=     7 aa     -1.35213        0.734506        -1.55705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36900931     iterations=     7 aa     -1.81408        -1.09394         1.20466    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08838932     iterations=    15 aa    -0.830882         2.38020         1.09210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19193982     iterations=     8 aa     -1.02278         1.67225        -1.92104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94535966     iterations=    12 aa    -0.348229         1.19434       -0.968543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66993438     iterations=    11 aa     0.567761       -0.502918       -0.355043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50773180     iterations=     6 aa     -1.18787         1.62049       -0.176613E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35202003     iterations=    10 aa     0.226636        -2.77944       -0.376615E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76722897     iterations=    10 aa     -1.18308        -1.79888        0.243166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66583777     iterations=    11 aa    -0.423125        -2.01721        0.486564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50773180     iterations=     8 aa     -1.15313         1.64568       -0.449312E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08838932     iterations=    20 aa      2.20374        0.651239       -0.547724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94535966     iterations=     8 aa     0.560185        -1.94752       -0.723441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35349169     iterations=    16 aa    -0.242559        -1.70356        0.402510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36073496     iterations=     7 aa      1.74450        -1.02419        -1.34094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94535966     iterations=    25 aa      2.05475       -0.134685        0.861364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27867242     iterations=     6 aa     -1.28782        0.179711       -0.137301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50773180     iterations=     7 aa      2.10810         1.60255        -1.68317    
guidesymopt> BEST orientation guidesym value     -21.08838932     for aa      2.203742545        0.6512392305       -0.5477238544     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2118315     RMS=    0.6288144083E-02
guidesymcheck> mean and sd:         0.3918397334        0.3092555268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5564983526        1.5564983526       -3.4085566872
guidesymcheck> mean and sd:         0.4037466332        0.3057064335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3919326205        1.8937074654       -2.7713888392
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15368 E=    -120.210776619377     steps=   67 RMS= 0.65782E-02 Markov E=    -120.211831474817     t=      945.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15369 E=    -119.750528735583     steps=   60 RMS= 0.68691E-02 Markov E=    -120.210776619377     t=      945.5
guidesymopt> initial guidesym value for identity orientation=    -20.22950585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69917563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16907275     iterations=     7 aa    -0.386681        -1.57646       -0.736282    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71231770     iterations=    13 aa      1.12162        0.159449        -1.29702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01495105     iterations=    10 aa     0.579621        -2.54226        -1.29268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23847033     iterations=    17 aa     -1.93031        0.119033        0.390901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34561113     iterations=     8 aa      1.56042        -1.70580        0.677941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69917563     iterations=     9 aa    -0.978966        0.168683         1.01407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33485146     iterations=    11 aa     0.721240E-01   -0.110529        -1.74777    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74239555     iterations=    17 aa     0.828787        0.132585E-01     1.02549    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74239555     iterations=    13 aa     -2.38852        0.175169        0.437532    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44731385     iterations=    11 aa     0.130540E-01     1.53954         1.23500    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74239555     iterations=    10 aa     0.211620       -0.851540        -1.50974    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78262105     iterations=    10 aa      1.95658       -0.437838        0.677367    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78262105     iterations=    15 aa    -0.282265E-02     1.33204        -1.44019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29543360     iterations=     7 aa      1.41025        -1.07855         1.62955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74239555     iterations=    11 aa     -2.09733        -1.63847         1.03076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29543360     iterations=    17 aa     -1.05858         1.41101         1.17725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71231770     iterations=    11 aa     -1.28448        -1.65793        0.611196E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33485146     iterations=    15 aa    -0.439742        -3.10265        0.181573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71231770     iterations=     7 aa      1.02628        -2.18779         1.26918    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78262105     iterations=    13 aa     -2.22728        -1.67250        -1.86950    
guidesymopt> BEST orientation guidesym value     -20.78262105     for aa     -2.227278691        -1.672496700        -1.869502047     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7505287     RMS=    0.6869119449E-02
guidesymcheck> mean and sd:         0.4497695751        0.3283069286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6233883547        1.6233883547       -3.7323284669
guidesymcheck> mean and sd:         0.4781899907        0.3489360486 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15370 E=    -119.422423175213     steps=  119 RMS= 0.69997E-02 Markov E=    -119.750528735583     t=      945.6
guidesymopt> initial guidesym value for identity orientation=    -20.44910466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00639640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61640686     iterations=    10 aa     0.814304E-01    0.165139         2.18679    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.34277841     iterations=    12 aa      1.94379         1.03767       -0.354138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53407342     iterations=    20 aa     -2.55826        -1.43688       -0.481790    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34277841     iterations=    14 aa      1.60148        -2.53749        -1.51772    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34277841     iterations=     7 aa      1.35908         1.70861        0.107656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09422380     iterations=    14 aa     -1.48253         2.75640        -1.61518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56356875     iterations=    19 aa     0.255598        -1.59872       -0.169059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34277841     iterations=    16 aa    -0.999547         1.16344        -2.93174    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34277841     iterations=    10 aa      2.02388        0.899766       -0.434013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63722678     iterations=     8 aa    -0.935081        -1.44415        0.553029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16019347     iterations=    14 aa     0.686032       -0.503094       -0.915844E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54061280     iterations=    25 aa      1.26155        -2.59969        0.242718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01428778     iterations=    12 aa     0.284196         1.42609        -1.75215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66987549     iterations=    10 aa     -1.79655        0.940361        0.627060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09422380     iterations=     7 aa     0.242903         1.02431        0.813052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71041423     iterations=     8 aa    -0.136591         1.90788        0.577591E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58969120     iterations=     8 aa     -1.57280         1.09542        -2.21138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72000033     iterations=    10 aa     -1.70105       -0.337985        0.159804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48582602     iterations=    16 aa     -2.36918        0.736111       -0.323679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43813814     iterations=    12 aa     0.353176         2.47376         1.80971    
guidesymopt> BEST orientation guidesym value     -21.34277841     for aa      1.943792928         1.037665762       -0.3541383824     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4224232     RMS=    0.6999736279E-02
guidesymcheck> mean and sd:         0.4139028358        0.3783005845 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.4093176338        2.4093176338       -3.0611361201
guidesymcheck> mean and sd:         0.3857557213        0.2932376883 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4420539253        3.8513715592       -3.0611361201
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15371 E=    -118.868482624768     steps=   92 RMS= 0.77934E-02 Markov E=    -119.422423175213     t=      945.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15372 E=    -119.347343220670     steps=  139 RMS= 0.76548E-02 Markov E=    -119.422423175213     t=      945.8
guidesymopt> initial guidesym value for identity orientation=    -20.29473723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97057627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94293358     iterations=     9 aa     0.717399        0.712119       -0.309029    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97057627     iterations=     7 aa      1.02108       -0.964288         2.74514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31394681     iterations=    10 aa     -2.84060         1.26305       -0.363977    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02545264     iterations=     5 aa     -1.59204        -2.39698         1.19774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97057627     iterations=    13 aa      1.06008       -0.951445         2.78562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97057627     iterations=    11 aa      2.38711       -0.186875       -0.977591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19370527     iterations=    10 aa     -1.67251         2.06719       -0.816547    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02545264     iterations=    18 aa     0.773171       -0.206136        0.555923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31394681     iterations=     9 aa     0.295596       -0.199873E-01    -2.32708    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02545264     iterations=    16 aa     -2.31168        0.543155        0.314187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29182399     iterations=    13 aa    -0.216743         2.28798        -2.20304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97057627     iterations=    20 aa      2.26159        -1.42634        -1.34942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57605844     iterations=    13 aa      1.29768         2.42526         1.68454    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02545264     iterations=    11 aa    -0.586270        -3.13352         1.23820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57605844     iterations=     6 aa     -1.03726        0.393127        0.374933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26563936     iterations=    15 aa     0.276257        -1.54027        0.219101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19370527     iterations=     8 aa     0.676430       -0.242917       -0.901143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51416674     iterations=     7 aa      2.36825        0.102720         1.05558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31394681     iterations=    10 aa     0.231047        0.102261        -1.36506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97057627     iterations=    13 aa      2.16069        -1.70538        -1.40531    
guidesymopt> BEST orientation guidesym value     -21.02545264     for aa     0.7731711156       -0.2061358202        0.5559234861     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3473432     RMS=    0.7654810154E-02
guidesymcheck> mean and sd:         0.4418038813        0.3822516944 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.0505695443        2.0505695443       -2.1735178387
guidesymcheck> mean and sd:         0.4225244175        0.3474633716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6021494437        2.7168162866       -2.8830616659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15373 E=    -119.609276983508     steps=   66 RMS= 0.70438E-02 Markov E=    -119.347343220670     t=      945.9
guidesymopt> initial guidesym value for identity orientation=    -20.41604315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08571440    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08461370     iterations=     9 aa     -2.10508         1.76711        -1.52296    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08571440     iterations=    15 aa     -1.00776        0.288632        -2.16595    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08571440     iterations=     8 aa     0.874864       -0.846412         2.72575    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24772950     iterations=    16 aa     0.486509         2.59751        -1.04712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69220948     iterations=    17 aa     -1.15681       -0.895017         2.39421    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24772950     iterations=    17 aa     -2.38627        0.136508        0.505011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08571440     iterations=    12 aa    -0.944218       -0.239675E-01    -1.61167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45656772     iterations=    11 aa    -0.138522E-01   -0.108084        -1.77284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35349493     iterations=     8 aa      2.24387        0.529256        -1.76500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43385574     iterations=     9 aa     0.276195        -3.08947        0.227025E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24772950     iterations=    12 aa     0.853766        0.500003E-02     1.09164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42576141     iterations=     7 aa      1.29179        0.661794        0.561201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08461370     iterations=    11 aa      2.68108        -1.29498         1.59947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44381234     iterations=    10 aa     0.815123        -2.85283        0.242278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08461370     iterations=    27 aa     -2.32029        0.671941E-01    -1.00917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18600972     iterations=    12 aa     -1.58638         2.14428        0.453899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08571440     iterations=    12 aa    -0.748603       -0.416670       -0.713538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69220948     iterations=    17 aa     0.449014E-01     1.22149        -1.58701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50679378     iterations=     6 aa    -0.323224        -1.83178        0.911004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08571440     iterations=    17 aa     0.464061E-01     2.40070        0.658381    
guidesymopt> BEST orientation guidesym value     -21.24772950     for aa     0.8537661301        0.5000031219E-02     1.091635437     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6092770     RMS=    0.7043822488E-02
guidesymcheck> mean and sd:         0.4233669498        0.3641209249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6544481297        1.6544481297       -2.5456898169
guidesymcheck> mean and sd:         0.4022716114        0.3334711137 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.4211698009        2.7591188977       -3.1131096087
      54        1.4467262865        2.7456282820       -3.5923346989
guidesymcheck> suggest replacing atom       54 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15374 E=     -118.9148904174 steps=   54 RMS= 0.69310E-02                               t=      945.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15375 E=     -118.4632604669 steps=   79 RMS= 0.74063E-02                               t=      946.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15376 E=    -119.797773534196     steps=  115 RMS= 0.66517E-02 Markov E=    -119.609276983508     t=      946.1
guidesymopt> initial guidesym value for identity orientation=    -20.58713698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69605514    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06221710     iterations=    13 aa     -1.62841        -1.37937       -0.248970    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36440927     iterations=    14 aa     -2.36739        0.498762        0.344363    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06221710     iterations=     7 aa     -2.37244        0.451460        -1.20145    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36440927     iterations=     6 aa     0.415840       -0.651645       -0.809912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78163473     iterations=    10 aa     0.674647         1.34904        -1.93856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06221710     iterations=    10 aa     0.659361        0.775551       -0.862906E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06221710     iterations=    19 aa     -2.14844       -0.571130       -0.754046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48263592     iterations=    13 aa     -1.68101       -0.639259        0.727761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32210447     iterations=    12 aa     -1.99460        -1.29957         1.85129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69605514     iterations=    10 aa     0.636334E-01    0.659414E-01   -0.834662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04301854     iterations=    11 aa      1.98308        -1.98008        -1.32893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06221710     iterations=    16 aa     0.619646        0.807193        0.473538E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33936549     iterations=     6 aa     -2.68112         1.22575        0.332266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04027931     iterations=    10 aa    -0.936323        0.128788E-01    -1.51025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38400172     iterations=    11 aa      1.23701        0.120396         2.24900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04027931     iterations=    14 aa      2.41465        -1.01812        -1.09174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01852297     iterations=    18 aa      2.08378        0.858702         1.14858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69605514     iterations=    12 aa    -0.118931        0.568621E-01     2.94682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69605514     iterations=    13 aa    -0.242629E-01    0.915841E-01     1.21705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51917204     iterations=     7 aa     0.483310         1.67383       -0.476964    
guidesymopt> BEST orientation guidesym value     -21.36440927     for aa     -2.367389442        0.4987622072        0.3443627682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7977735     RMS=    0.6651745098E-02
guidesymcheck> mean and sd:         0.3877066329        0.2831050113 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3604154586        1.3604154586       -3.4693022328
guidesymcheck> mean and sd:         0.3924236875        0.2857899140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3700197049        2.3748553928       -3.6286208942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15377 E=    -118.939885600864     steps=  104 RMS= 0.40389E-02 Markov E=    -119.797773534196     t=      946.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15378 E=    -119.260882626808     steps=  113 RMS= 0.75076E-02 Markov E=    -119.797773534196     t=      946.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15379 E=    -119.800441585195     steps=   73 RMS= 0.74646E-02 Markov E=    -119.797773534196     t=      946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15380 E=    -119.905731710158     steps=  149 RMS= 0.48715E-02 Markov E=    -119.800441585195     t=      946.3
guidesymopt> initial guidesym value for identity orientation=    -20.48771019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57608530    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95954761     iterations=    17 aa      2.34759        0.344892       -0.687534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35561283     iterations=     8 aa      1.23971        0.304721        -2.28505    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00560186     iterations=     9 aa     0.134072         1.07200         1.04880    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00560186     iterations=    19 aa     -2.00740       -0.821613       -0.563522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34806923     iterations=     8 aa    -0.350852E-01    -1.90990         1.22563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35618778     iterations=     5 aa     -1.05225        -1.82994        -2.02704    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00560186     iterations=    12 aa     -2.27705       -0.833667E-01   -0.947954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22288209     iterations=    11 aa     0.410709         1.41289       -0.912855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42716265     iterations=    14 aa      1.06690        -1.23200        -1.55568    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00560186     iterations=    15 aa      1.03311        0.313089        -1.04103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38862696     iterations=    13 aa     -1.39215        -1.29123         1.31432    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00560186     iterations=    25 aa      3.21762       -0.581300         1.59386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58234036     iterations=    18 aa    -0.707609E-01    0.763624E-01     1.54461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46901597     iterations=    10 aa    -0.837638         1.78155        0.511536    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00560186     iterations=    17 aa     -2.29187       -0.973485E-02   -0.981108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67668097     iterations=     6 aa     0.228494         1.08010        -1.57194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38862696     iterations=     8 aa     -1.56286       -0.920692         1.01811    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00560186     iterations=     9 aa     -2.07475         1.80267        -1.54720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95358712     iterations=    13 aa     -1.19811       -0.957554E-01     1.12209    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32490270     iterations=     5 aa     0.810012        0.231196         1.63139    
guidesymopt> BEST orientation guidesym value     -21.32490270     for aa     0.8100121926        0.2311964849         1.631392977     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -119.9057317     RMS=    0.4871468080E-02
guidesymcheck> mean and sd:         0.4252454450        0.3561329343 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.5161620506        1.5161620506       -3.7904947955
      13        1.5809859163        1.5809859163       -3.6159692081
guidesymcheck> suggest replacing atom       13 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15381 E=     -118.8642950000 steps=  109 RMS= 0.59454E-02                               t=      946.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15382 E=     -119.6763161185 steps=   85 RMS= 0.68927E-02                               t=      946.5
guidesymcheck> mean and sd:         0.3814411245        0.2971278959 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.3333546564        1.7800458637       -3.2358476986
      54        1.3352326066        2.2895154991       -3.3555945271
guidesymcheck> suggest replacing atom       54 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15383 E=     -118.9367972741 steps=   73 RMS= 0.72204E-02                               t=      946.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15384 E=     -119.3146011151 steps=   49 RMS= 0.77001E-02                               t=      946.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15385 E=    -119.387271172888     steps=   78 RMS= 0.62932E-02 Markov E=    -119.905731710158     t=      946.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15386 E=    -119.335079146913     steps=   81 RMS= 0.78906E-02 Markov E=    -119.905731710158     t=      946.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15387 E=    -119.149053002552     steps=  123 RMS= 0.73878E-02 Markov E=    -119.905731710158     t=      946.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15388 E=    -119.311809261446     steps=   91 RMS= 0.77800E-02 Markov E=    -119.905731710158     t=      946.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15389 E=    -119.892868844179     steps=  121 RMS= 0.79261E-02 Markov E=    -119.905731710158     t=      946.9
guidesymopt> initial guidesym value for identity orientation=    -20.45748268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54710510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54710510     iterations=     7 aa      1.48799        -2.64952        0.432671E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99255175     iterations=    19 aa    -0.528039       -0.678796        0.160992    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01549106     iterations=     7 aa    -0.222784E-01     1.09233         1.29542    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53571568     iterations=    11 aa     -1.49188       -0.494666         1.94365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53571568     iterations=    12 aa      1.86253       -0.535110        0.773673    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01549106     iterations=     9 aa     -2.36287        0.539950        -1.19370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53571568     iterations=    11 aa    -0.762888        -2.01429        -1.41717    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01549106     iterations=    24 aa     0.910225E-01     1.06477         1.10559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47935015     iterations=    13 aa      1.26094       -0.956743         1.71165    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34190970     iterations=    16 aa      2.75915         1.72026        -1.14321    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34190970     iterations=    11 aa     -2.09812         1.17190        0.651174E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34190970     iterations=     8 aa     -2.38055        -1.08521        0.856959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95559623     iterations=    17 aa    -0.482724         1.10385        -1.07620    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34190970     iterations=    21 aa     -1.88295         1.49446       -0.851339E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99255175     iterations=    18 aa    -0.239994       -0.857327        0.887287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95559623     iterations=    12 aa      1.63712        -1.15592       -0.829095E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95559623     iterations=    13 aa     -1.17487       -0.706340         1.90080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54710510     iterations=     9 aa     -1.48738        -2.67606       -0.110928    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34190970     iterations=    12 aa     0.880893         2.62645        -1.03858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67519486     iterations=    17 aa    -0.275004        0.963354       -0.709392    
guidesymopt> BEST orientation guidesym value     -21.34190970     for aa     -2.098123328         1.171895143        0.6511737490E-01 acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -119.8928688     RMS=    0.7926106212E-02
guidesymcheck> mean and sd:         0.3812121913        0.3049297574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4251114878        1.4251114878       -3.5964317919
guidesymcheck> mean and sd:         0.4165818576        0.3549241355 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5054913764        2.3304662598       -3.8242073828
      13        1.6422442013        2.5480999524       -3.5049761307
guidesymcheck> suggest replacing atom       13 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15390 E=     -118.1725463459 steps=   74 RMS= 0.54424E-02                               t=      946.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15391 E=     -119.6765371406 steps=   99 RMS= 0.57750E-02                               t=      947.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15392 E=    -119.574313698590     steps=   77 RMS= 0.77692E-02 Markov E=    -119.892868844179     t=      947.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15393 E=    -119.690815460590     steps=  148 RMS= 0.51170E-02 Markov E=    -119.892868844179     t=      947.1
guidesymopt> initial guidesym value for identity orientation=    -20.56277270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20712390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.56777781     iterations=    11 aa    -0.430179        -1.00092        -2.64251    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.56777781     iterations=     7 aa    -0.220112       -0.974099        -2.31330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33587928     iterations=     9 aa      1.91324       -0.752198       -0.843265    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56777781     iterations=    14 aa    -0.906481         2.27955       -0.591585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66665865     iterations=    15 aa     -1.72146         2.58832       -0.138489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19897648     iterations=    12 aa    -0.545558        -1.37276        0.864619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90021786     iterations=    24 aa      2.08715        0.362634        0.877460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32891812     iterations=     7 aa     0.434021        -2.54608        -1.44238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43736322     iterations=    21 aa    -0.669121        -2.06303         2.58431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90021786     iterations=    12 aa     0.489171E-01     1.36413        -1.87445    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.56777781     iterations=    17 aa     0.635949       -0.441398       -0.907290E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54118675     iterations=    11 aa    -0.238100        -1.09339       -0.689197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90021786     iterations=    25 aa    -0.811079        -2.34394        -1.55853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20712390     iterations=    13 aa     0.284403        0.985040        0.427528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13782587     iterations=    16 aa    -0.604331E-01     2.39611        0.796421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90021786     iterations=    12 aa     0.329670E-01     1.35920        -1.85521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54118675     iterations=    12 aa     0.784351       -0.843616         1.03505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13782587     iterations=    16 aa    -0.229323       -0.889044        0.938558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48574140     iterations=     7 aa     -1.61937       -0.532017        0.308781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54118675     iterations=    12 aa    -0.406729        -1.06816       -0.955112    
guidesymopt> BEST orientation guidesym value     -21.56777781     for aa     0.6359494789       -0.4413981558       -0.9072900053E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6908155     RMS=    0.5116988286E-02
guidesymcheck> mean and sd:         0.3806746469        0.3359506008 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5821598671        1.5821598671       -3.6872580154
guidesymcheck> mean and sd:         0.3617981834        0.2984949959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4741805666        2.5388781501       -3.3797712229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15394 E=    -119.672349926391     steps=  106 RMS= 0.68731E-02 Markov E=    -119.690815460590     t=      947.2
guidesymopt> initial guidesym value for identity orientation=    -20.38436728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55748139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19135347     iterations=    10 aa     -2.06798        0.976156        0.778610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35093714     iterations=    12 aa      1.53005        0.330157        -1.90050    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55748139     iterations=    12 aa    -0.120838E-01    0.102138        0.765508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19135347     iterations=     7 aa      1.26132         2.03930        -1.04780    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03003136     iterations=     9 aa     -2.38821        0.219120        -1.07383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80289814     iterations=     8 aa      2.07370       -0.291341        0.594827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49392786     iterations=    19 aa      1.09469       -0.896516        -1.26659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49392786     iterations=    10 aa     -1.77902        0.588088       -0.533403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21817746     iterations=    18 aa     -1.84371       -0.809396        -2.18425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25027043     iterations=    12 aa      1.28148        -1.94333        -1.00489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90018761     iterations=    13 aa    -0.808070       -0.266959       -0.936185    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25438090     iterations=    15 aa     0.299979       -0.753277        -1.23397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30586702     iterations=     8 aa     0.842690E-01    -1.43928        0.556301E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12662873     iterations=     9 aa     -1.38028       -0.638014         1.28174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55748139     iterations=    18 aa     -2.62392        -1.58814       -0.106248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10136739     iterations=     8 aa      2.53278        0.977119E-01   -0.169992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11510991     iterations=    14 aa      1.68631        0.662392        0.522331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90018761     iterations=    10 aa     0.782294         2.22783        0.414507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22841687     iterations=     9 aa      1.24395        -1.10054        0.749358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65208429     iterations=    14 aa     0.916228        -1.85044       -0.257704    
guidesymopt> BEST orientation guidesym value     -21.25438090     for aa     0.2999786719       -0.7532772573        -1.233971803     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6723499     RMS=    0.6873053401E-02
guidesymcheck> mean and sd:         0.3907572661        0.3376963678 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.4438768528        1.4438768528       -2.9498977957
      13        1.4708017217        1.4708017217       -3.2969799801
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15395 E=     -119.1760029993 steps=   85 RMS= 0.64728E-02                               t=      947.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15396 E=     -119.5241110475 steps=  190 RMS= 0.77788E-02                               t=      947.4
guidesymcheck> mean and sd:         0.4002587977        0.3618524486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1707814622        3.6415831839       -3.4451113210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15397 E=    -119.047174608679     steps=   88 RMS= 0.60111E-02 Markov E=    -119.672349926391     t=      947.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15398 E=    -119.764076064276     steps=   73 RMS= 0.61890E-02 Markov E=    -119.672349926391     t=      947.5
guidesymopt> initial guidesym value for identity orientation=    -20.41794372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89286790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32819768     iterations=     9 aa     0.167800        -1.05702        0.124306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81084571     iterations=    15 aa     0.470157       -0.862066       -0.390619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07354983     iterations=     8 aa     -1.96242        -1.04281       -0.447016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46582164     iterations=    13 aa     -1.58984         1.15309         1.41105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44566455     iterations=    13 aa    -0.180315        -2.67033        0.490673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58453983     iterations=    13 aa      2.65425         1.62456        0.567297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57870954     iterations=    11 aa     -1.30068         1.21402        0.162973    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07354983     iterations=    24 aa    -0.774501        -2.06998        0.365560    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07354983     iterations=     9 aa     0.827195E-01     1.00802         1.10545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48003987     iterations=    10 aa      2.38904       -0.212216        0.272138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92156315     iterations=    14 aa     -1.84993        -1.42443       -0.406256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58453983     iterations=    11 aa      2.90738        0.800345        0.537406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52325257     iterations=    13 aa    -0.740005         1.49995         1.71494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62221038     iterations=     7 aa     -1.58692         1.33759       -0.565767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99549117     iterations=    19 aa      2.24802        0.378455         1.03777    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07354983     iterations=    10 aa     0.767639        -2.29788         1.05913    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14164860     iterations=    12 aa    -0.660124       -0.932109        -2.97069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03065886     iterations=     8 aa     -1.06126         2.42133         1.05351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52417487     iterations=    11 aa     0.630800        -1.55652        -1.91571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33760176     iterations=    10 aa    -0.301857        0.820420        -2.82269    
guidesymopt> BEST orientation guidesym value     -21.14164860     for aa    -0.6601241653       -0.9321091631        -2.970694065     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7640761     RMS=    0.6189031544E-02
guidesymcheck> mean and sd:         0.3960780201        0.2854201484 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4335905104        0.3616801750 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.5742906024        2.2860096375       -3.3724429187
      38        1.5920844527        2.3131513769       -3.6470245324
guidesymcheck> suggest replacing atom       38 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15399 E=     -120.2026093921 steps=  100 RMS= 0.64594E-02                               t=      947.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15400 E=     -119.5898542509 steps=   95 RMS= 0.77107E-02                               t=      947.6
guidesymcheck> new minimum improves the energy from     -119.7640761     to     -120.2026094    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15401 E=    -120.423062498890     steps=   70 RMS= 0.66087E-02 Markov E=    -120.202609392138     t=      947.7
guidesymopt> initial guidesym value for identity orientation=    -20.19147966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07505277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43532458     iterations=     9 aa     0.186193        0.127246        0.715443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45132024     iterations=    13 aa      2.05120       -0.163121         2.26886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22708149     iterations=    10 aa     -1.08530       -0.581007         1.06227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95293189     iterations=    21 aa     -1.60477        -1.45153       -0.130434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47722372     iterations=    18 aa     0.291038        -2.04175        -2.34739    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26272512     iterations=    16 aa     -1.91120         1.40071        0.517477E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25230876     iterations=    15 aa      1.64518        0.331848       -0.101561E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07505277     iterations=    14 aa     0.414055         1.18888        -1.91080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25473391     iterations=    15 aa      2.58805        -1.93321       -0.751983E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83526426     iterations=    10 aa     0.898843         2.20950        0.407872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22688910     iterations=     7 aa      1.01510       -0.746492         1.62998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22708149     iterations=    13 aa     -1.16714       -0.101377        0.352410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60080713     iterations=    13 aa     0.900614       -0.260451        -2.28685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41933134     iterations=    15 aa     -1.67248         2.00455        0.673484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45132024     iterations=     9 aa     -1.84531       -0.421325        -2.02463    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26272512     iterations=    21 aa    -0.448801       -0.940002        -2.48689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95293189     iterations=    14 aa     0.323611        0.951221        0.723290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07505277     iterations=    15 aa     -1.13542        0.113786         1.32064    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49507634     iterations=     7 aa     0.730230         2.45054        0.139915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83526426     iterations=    12 aa     -1.29224         2.39507         1.09981    
guidesymopt> BEST orientation guidesym value     -21.26272512     for aa    -0.4488011798       -0.9400015845        -2.486894554     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4230625     RMS=    0.6608662533E-02
guidesymcheck> mean and sd:         0.3981662866        0.4068098034 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6369990087        1.6369990087       -3.5804695550
      11        2.6409843911        2.6409843911       -3.4422278634
guidesymcheck> suggest replacing atom       11 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15402 E=     -119.8658441124 steps=   66 RMS= 0.76363E-02                               t=      947.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15403 E=     -118.4151513436 steps=   55 RMS= 0.70319E-02                               t=      947.8
guidesymcheck> mean and sd:         0.4174477666        0.4105069800 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      63        1.7169796062        3.3539786149       -1.7161580557
      53        1.7845916595        2.3771547188       -3.1218938829
      39        2.1391035129        2.3122496633       -3.5164583083
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15404 E=     -119.9017798727 steps=   89 RMS= 0.51250E-02                               t=      947.8
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15405 E=     -118.4143072469 steps=   46 RMS= 0.78727E-02                               t=      947.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15406 E=    -119.252291928823     steps=  123 RMS= 0.69138E-02 Markov E=    -120.423062498890     t=      947.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15407 E=    -119.539015551412     steps=   97 RMS= 0.66728E-02 Markov E=    -120.423062498890     t=      948.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15408 E=    -120.079134359503     steps=  106 RMS= 0.65248E-02 Markov E=    -120.423062498890     t=      948.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15409 E=    -120.386661799557     steps=  128 RMS= 0.56806E-02 Markov E=    -120.423062498890     t=      948.1
guidesymopt> initial guidesym value for identity orientation=    -20.28982054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75851942    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75851942     iterations=    20 aa     -1.84100         2.15290         1.27040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16598578     iterations=    11 aa     -1.66214         1.23330         2.45543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30337951     iterations=    19 aa     0.769257       -0.759977         1.02654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47284098     iterations=     8 aa     0.590793        -1.31301        0.688601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57829447     iterations=    13 aa     0.491633        0.864570        0.390762    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76558491     iterations=    10 aa     -1.04286        0.350521        0.926726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96572255     iterations=    13 aa      1.94793       -0.185709        -1.45306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30337951     iterations=    11 aa     -1.75190         1.36608        0.792536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30337951     iterations=     8 aa     0.731497       -0.785875        0.951174    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08928068     iterations=    14 aa     0.789509        0.107881         1.46237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57829447     iterations=    20 aa     0.701810        0.695592       -0.109558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34932613     iterations=    13 aa    -0.142637       -0.313774         1.04922    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08928068     iterations=     9 aa     0.106918       -0.797664        -1.53376    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08928068     iterations=     7 aa     0.351361E-01     2.60685       -0.803881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59614112     iterations=    11 aa    -0.792261        0.940637         2.34689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21883216     iterations=    12 aa      1.91107        0.495601        -2.29162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42518282     iterations=    11 aa     0.810025E-01    0.293982         2.14006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75851942     iterations=     8 aa    -0.850482       -0.219433       -0.938354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42518282     iterations=    14 aa      2.50718         2.22824       -0.202203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14883364     iterations=    10 aa     -2.02051       -0.395000        -1.63252    
guidesymopt> BEST orientation guidesym value     -21.08928068     for aa     0.1069176493       -0.7976642410        -1.533759651     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3866618     RMS=    0.5680576752E-02
guidesymcheck> mean and sd:         0.4106496558        0.3825725680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.9118025841        1.9118025841       -3.4122244448
guidesymcheck> mean and sd:         0.4165173814        0.4052452970 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.6527649347        2.6639641949       -3.3818788463
      62        2.0824692033        2.1798901161       -3.3171501994
guidesymcheck> suggest replacing atom       62 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15410 E=     -119.6861501628 steps=  104 RMS= 0.68419E-02                               t=      948.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15411 E=     -119.7141723736 steps=  128 RMS= 0.69781E-02                               t=      948.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15412 E=    -119.683515967634     steps=  161 RMS= 0.75225E-02 Markov E=    -120.386661799557     t=      948.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15413 E=    -118.725605781568     steps=  121 RMS= 0.74775E-02 Markov E=    -120.386661799557     t=      948.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15414 E=    -119.215309084786     steps=   95 RMS= 0.76302E-02 Markov E=    -120.386661799557     t=      948.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15415 E=    -120.685112913393     steps=   96 RMS= 0.75594E-02 Markov E=    -120.386661799557     t=      948.5
guidesymopt> initial guidesym value for identity orientation=    -20.24267305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78792976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37385151     iterations=     6 aa      1.82009         1.57486        -1.32691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57614422     iterations=    13 aa    -0.781873        0.961551         2.31512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57614422     iterations=     7 aa      1.18976       -0.742174        -2.73202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57614422     iterations=    15 aa     -2.13458       -0.800683       -0.674089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19372398     iterations=     6 aa    -0.582856        -1.31929         1.60210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74688738     iterations=    15 aa     0.953480         1.09511        -2.55926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28701894     iterations=    27 aa    -0.232479        0.407341E-01    0.999326    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00726650     iterations=    12 aa    -0.994689E-01     2.57282       -0.781857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19372398     iterations=     9 aa      1.17238         1.63283        0.987008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24231407     iterations=     7 aa     -1.14055        0.765113         1.44409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19372398     iterations=     8 aa      1.76404        0.667867        0.208469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31933247     iterations=    13 aa     -2.56257        -1.34973        0.110727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78792976     iterations=    12 aa    -0.292883       -0.844890        0.852548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35835087     iterations=    16 aa    -0.476062E-01    -1.36314       -0.709571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31419943     iterations=    10 aa      1.04622         2.64765        0.262288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24231407     iterations=     6 aa    -0.647171        -1.85011       -0.635352    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00726650     iterations=    11 aa     0.325225       -0.697104       -0.961919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74688738     iterations=    13 aa     0.749967E-01     1.13439        -1.45541    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00726650     iterations=    11 aa     0.365158       -0.668542       -0.841457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74688738     iterations=    12 aa      1.10774         1.05058        -2.70808    
guidesymopt> BEST orientation guidesym value     -21.00726650     for aa     0.3252254380       -0.6971040322       -0.9619188006     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6851129     RMS=    0.7559361881E-02
guidesymcheck> mean and sd:         0.4205912818        0.3886134992 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.9841735217        1.9841735217       -3.5003588429
guidesymcheck> mean and sd:         0.4282854303        0.4031804881 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.0579429321        2.1651057927       -3.3458651386
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15416 E=    -120.265737153062     steps=  146 RMS= 0.77363E-02 Markov E=    -120.685112913393     t=      948.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15417 E=    -120.685418984407     steps=  120 RMS= 0.56874E-02 Markov E=    -120.685112913393     t=      948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15418 E=    -120.685402854412     steps=   61 RMS= 0.59282E-02 Markov E=    -120.685418984407     t=      948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15419 E=    -120.195273209634     steps=   74 RMS= 0.62513E-02 Markov E=    -120.685402854412     t=      948.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15420 E=    -120.693680519763     steps=   66 RMS= 0.65661E-02 Markov E=    -120.685402854412     t=      948.8
guidesymopt> initial guidesym value for identity orientation=    -20.17270334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12369420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17500844     iterations=     8 aa      1.65558         2.26281        0.128155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40552552     iterations=     7 aa      1.83719         1.30018        -1.71968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85967268     iterations=    12 aa      2.18483         1.52460         1.40451    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12369420     iterations=    10 aa     0.652626        0.914528         2.87248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29063906     iterations=    10 aa    -0.653376        0.565092         1.87077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77589750     iterations=     9 aa    -0.474352       -0.734479        0.458473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77589750     iterations=    12 aa    -0.987297        0.515516        -2.27362    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12369420     iterations=    17 aa    -0.973898       -0.907798        -3.31475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21701613     iterations=    17 aa      1.69237         1.62682        -1.15207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37125986     iterations=    14 aa     0.552786        0.438529       -0.356648    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12369420     iterations=    19 aa     0.738015       -0.181538        0.662773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29063906     iterations=     7 aa     0.727505        0.426340        -1.73053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77589750     iterations=    14 aa      2.42666       -0.590426       -0.966004    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96421409     iterations=    11 aa      1.94335       -0.734536        -1.80486    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96421409     iterations=     8 aa     -1.65740       -0.137521E-01    -1.44121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85967268     iterations=    11 aa      1.23393        -1.78246       -0.163623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60213079     iterations=     9 aa      1.17750       -0.381641        -2.33720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77589750     iterations=     9 aa    -0.876924       -0.215291       -0.956491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60213079     iterations=    12 aa    -0.587653        0.996109         2.05083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24212147     iterations=    10 aa     0.122898       -0.118467E-01     2.12775    
guidesymopt> BEST orientation guidesym value     -21.12369420     for aa     0.7380152340       -0.1815384475        0.6627725009     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6936805     RMS=    0.6566050463E-02
guidesymcheck> mean and sd:         0.3701078096        0.3136177799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3746747547        1.3746747547       -3.5638234467
guidesymcheck> mean and sd:         0.3893209883        0.3749716980 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.7971414126        1.9219630060       -3.5591591780
      53        1.8293991228        2.9557801190       -3.3678800754
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15421 E=     -120.0169676746 steps=   64 RMS= 0.69510E-02                               t=      948.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15422 E=     -120.0603586087 steps=  103 RMS= 0.67477E-02                               t=      949.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15423 E=    -119.686104952426     steps=   72 RMS= 0.63603E-02 Markov E=    -120.693680519763     t=      949.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15424 E=    -120.433385532592     steps=  148 RMS= 0.66434E-02 Markov E=    -120.693680519763     t=      949.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15425 E=    -119.503820393526     steps=  136 RMS= 0.78158E-02 Markov E=    -120.693680519763     t=      949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15426 E=    -120.293230939859     steps=  120 RMS= 0.79599E-02 Markov E=    -120.693680519763     t=      949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15427 E=    -120.241187302286     steps=   82 RMS= 0.78001E-02 Markov E=    -120.693680519763     t=      949.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15428 E=    -119.196937923962     steps=  110 RMS= 0.62454E-02 Markov E=    -120.693680519763     t=      949.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15429 E=    -120.068750471387     steps=  111 RMS= 0.65840E-02 Markov E=    -120.693680519763     t=      949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15430 E=    -120.032822951274     steps=   73 RMS= 0.66574E-02 Markov E=    -120.693680519763     t=      949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15431 E=    -119.747334498580     steps=   98 RMS= 0.68722E-02 Markov E=    -120.693680519763     t=      949.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15432 E=    -120.047039465694     steps=   76 RMS= 0.57364E-02 Markov E=    -120.693680519763     t=      949.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15433 E=    -120.631791128857     steps=   59 RMS= 0.48867E-02 Markov E=    -120.693680519763     t=      949.6
guidesymopt> initial guidesym value for identity orientation=    -20.11033320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87461259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65494279     iterations=    11 aa     -1.42776         1.93763       -0.320300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50817232     iterations=    19 aa      1.80066        -2.14470        -1.57071    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37146769     iterations=    13 aa     -2.56429        0.141558       -0.826027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19724975     iterations=     7 aa    -0.145366        -2.73807        0.451680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04621868     iterations=     8 aa     -1.00624        -1.71850        0.815361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04621868     iterations=     7 aa    -0.483177         1.63107         2.36384    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87461259     iterations=    10 aa    -0.836852        0.533756        0.503139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35045997     iterations=     9 aa     -2.17626        0.821408         1.08026    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87461259     iterations=    23 aa    -0.973699        0.318471        0.962775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35045997     iterations=    10 aa     -2.34615        0.512126         1.21764    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87461259     iterations=    24 aa     0.927194E-02     1.06895        -1.34613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83974261     iterations=     9 aa     -1.30762        -1.92234         1.06298    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87461259     iterations=    10 aa    -0.534913        0.826716       -0.283960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99048533     iterations=    10 aa      1.50018        0.680608E-01    -1.20309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99048533     iterations=     6 aa      1.40523        -1.44731        -2.42015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65494279     iterations=     9 aa     0.699304        0.857936         2.76423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17176005     iterations=    19 aa     -2.27743        -1.11363         2.00231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51332216     iterations=    11 aa     -2.29655        0.732047E-01    0.933437    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87461259     iterations=    11 aa     0.366447         1.11074        -1.89713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04621868     iterations=    17 aa      1.20908        0.295844       -0.328128    
guidesymopt> BEST orientation guidesym value     -20.87461259     for aa    -0.9736994692        0.3184713205        0.9627754885     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6317911     RMS=    0.4886654200E-02
guidesymcheck> mean and sd:         0.4374425901        0.3436946347 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.6003475621        1.6003475621       -3.4776605921
      37        1.6188233168        1.6188233168       -3.2245258852
guidesymcheck> suggest replacing atom       37 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15434 E=     -119.3833709873 steps=   67 RMS= 0.70174E-02                               t=      949.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15435 E=     -119.6268782209 steps=   63 RMS= 0.61657E-02                               t=      949.7
guidesymcheck> mean and sd:         0.4280707889        0.3198799117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15436 E=    -119.758094320037     steps=   83 RMS= 0.70223E-02 Markov E=    -120.631791128857     t=      949.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15437 E=    -119.042442362631     steps=  178 RMS= 0.76975E-02 Markov E=    -120.631791128857     t=      949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15438 E=    -120.264942487061     steps=   93 RMS= 0.61641E-02 Markov E=    -120.631791128857     t=      949.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15439 E=    -119.637651585347     steps=   93 RMS= 0.64310E-02 Markov E=    -120.631791128857     t=      950.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15440 E=    -120.117591435907     steps=   71 RMS= 0.67387E-02 Markov E=    -120.631791128857     t=      950.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15441 E=    -120.559782297717     steps=   83 RMS= 0.67745E-02 Markov E=    -120.631791128857     t=      950.0
guidesymopt> initial guidesym value for identity orientation=    -20.12408400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19913237    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09423973     iterations=     8 aa     -2.71594        -1.28261        -1.55148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12223461     iterations=    10 aa     0.760484         1.93673         1.21725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14494442     iterations=    16 aa    -0.882408         1.16907        -1.86171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15663404     iterations=    14 aa      2.24028        -1.89770        0.189176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43553025     iterations=    13 aa     0.582856       -0.866762        0.707128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37573851     iterations=    18 aa      1.11846         1.10239         1.42183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10793770     iterations=    16 aa     -1.33575        0.691570         1.73181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43553025     iterations=    14 aa    -0.541724         2.05164        0.648924E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37652776     iterations=    15 aa     0.874730        0.461178       -0.627155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32172284     iterations=     8 aa     -2.30202       -0.914568       -0.163887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15663404     iterations=    16 aa     0.226299        0.195771        -2.29587    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09423973     iterations=    10 aa     0.341400        -2.20198       -0.615054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97165508     iterations=     7 aa     0.399605E-01     1.52580         2.68720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19913237     iterations=    14 aa     -1.81109         2.42271       -0.143844E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18422827     iterations=    14 aa     -1.65347         1.06346         1.44222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10793770     iterations=     7 aa      1.80546        0.225457        -2.43561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07074736     iterations=     7 aa      1.14856        0.567923         1.38304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50479564     iterations=     9 aa     -1.62269         1.73417       -0.216775    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35100295     iterations=     8 aa     0.908816       -0.470151        -2.52141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50479564     iterations=     9 aa     0.827830        0.480184         2.10304    
guidesymopt> BEST orientation guidesym value     -21.09423973     for aa     -2.715936439        -1.282608450        -1.551477555     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5597823     RMS=    0.6774452986E-02
guidesymcheck> mean and sd:         0.3909759700        0.3045122677 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4048690689        0.3213647639 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15442 E=    -120.559460146924     steps=   62 RMS= 0.77075E-02 Markov E=    -120.559782297717     t=      950.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15443 E=    -119.684279958592     steps=   82 RMS= 0.60516E-02 Markov E=    -120.559460146924     t=      950.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15444 E=    -119.607553197923     steps=   91 RMS= 0.75974E-02 Markov E=    -120.559460146924     t=      950.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15445 E=    -119.005393395501     steps=   91 RMS= 0.57814E-02 Markov E=    -120.559460146924     t=      950.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15446 E=    -120.560943197823     steps=   71 RMS= 0.77053E-02 Markov E=    -120.559460146924     t=      950.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15447 E=    -119.278479990280     steps=  134 RMS= 0.76812E-02 Markov E=    -120.560943197823     t=      950.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15448 E=    -120.481310963050     steps=  124 RMS= 0.79302E-02 Markov E=    -120.560943197823     t=      950.5
guidesymopt> initial guidesym value for identity orientation=    -20.33097682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14285438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25329152     iterations=     6 aa     -1.89967       -0.408713       -0.342855    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14285438     iterations=    21 aa     0.387174         1.04727        -1.89435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11246790     iterations=    17 aa    -0.245024        -2.22384       -0.929579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25329152     iterations=    21 aa     -1.77186       -0.762148       -0.838753E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02929751     iterations=     9 aa    -0.123627         1.03276        -2.79745    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14285438     iterations=     8 aa     0.529496         1.03848        -2.10113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41436164     iterations=     8 aa    -0.773633E-02    0.424965        -1.54530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30719709     iterations=    14 aa    -0.742046         1.28525        0.812968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27605352     iterations=     8 aa    -0.371480        -1.49467         2.38713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36993121     iterations=    11 aa     -1.19629       -0.486597       -0.294463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39799743     iterations=    11 aa      1.92565         1.24442        0.158640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59899247     iterations=    10 aa     0.204709         2.33851       -0.751712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62475972     iterations=    21 aa    -0.488191         1.13555         2.10514    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14285438     iterations=    12 aa     -1.06664       -0.482471E-02     1.63767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59899247     iterations=    21 aa      1.05177        0.571598E-02     1.74908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25329152     iterations=    10 aa      1.02613        0.651301        0.168958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77857544     iterations=    23 aa     -2.43280       -0.763469        0.803621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44300582     iterations=     6 aa      1.29594         2.78739       -0.115886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60931588     iterations=    21 aa    -0.665918        -1.10047        -2.11434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59899247     iterations=    13 aa    -0.405020       -0.994643        -1.86406    
guidesymopt> BEST orientation guidesym value     -21.14285438     for aa     -1.066637783       -0.4824707328E-02     1.637672127     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4813110     RMS=    0.7930220868E-02
guidesymcheck> mean and sd:         0.4093384945        0.3222356816 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4133698583        0.3217461991 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15449 E=    -119.981135703347     steps=  133 RMS= 0.76312E-02 Markov E=    -120.481310963050     t=      950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15450 E=    -120.480998620926     steps=   74 RMS= 0.69079E-02 Markov E=    -120.481310963050     t=      950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15451 E=    -119.563376403755     steps=  117 RMS= 0.65405E-02 Markov E=    -120.480998620926     t=      950.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15452 E=    -120.135434772148     steps=   61 RMS= 0.67874E-02 Markov E=    -120.480998620926     t=      950.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15453 E=    -120.319851646694     steps=   66 RMS= 0.67052E-02 Markov E=    -120.480998620926     t=      950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15454 E=    -119.946207036786     steps=  118 RMS= 0.67972E-02 Markov E=    -120.480998620926     t=      950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15455 E=    -119.209615947510     steps=  115 RMS= 0.75049E-02 Markov E=    -120.480998620926     t=      950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15456 E=    -120.481085915377     steps=   63 RMS= 0.68493E-02 Markov E=    -120.480998620926     t=      950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15457 E=    -119.362030110347     steps=  171 RMS= 0.78843E-02 Markov E=    -120.481085915377     t=      951.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15458 E=    -120.352189823620     steps=   64 RMS= 0.62065E-02 Markov E=    -120.481085915377     t=      951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15459 E=    -120.296207494357     steps=   92 RMS= 0.79329E-02 Markov E=    -120.481085915377     t=      951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15460 E=    -120.107484261217     steps=  108 RMS= 0.68457E-02 Markov E=    -120.481085915377     t=      951.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15461 E=    -119.399902547096     steps=   85 RMS= 0.65190E-02 Markov E=    -120.481085915377     t=      951.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15462 E=    -118.978889479354     steps=  143 RMS= 0.70679E-02 Markov E=    -120.481085915377     t=      951.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15463 E=    -118.717252131427     steps=  121 RMS= 0.57572E-02 Markov E=    -120.481085915377     t=      951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15464 E=    -119.000586262678     steps=  101 RMS= 0.70613E-02 Markov E=    -120.481085915377     t=      951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15465 E=    -120.544734808245     steps=   83 RMS= 0.65982E-02 Markov E=    -120.481085915377     t=      951.5
guidesymopt> initial guidesym value for identity orientation=    -19.65163733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23606859    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70714121     iterations=     7 aa    -0.766087E-01    -1.57692        -2.69006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04686410     iterations=    17 aa      2.10768        0.707357       -0.254938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04686410     iterations=     9 aa    -0.963038       -0.672756E-01   -0.896075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05331986     iterations=    16 aa      1.64138         1.15562       -0.215084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76577930     iterations=     7 aa    -0.337006        -1.62910       -0.403272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97929290     iterations=    10 aa      1.28351       -0.795803E-01     2.26847    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68870752     iterations=    14 aa     -1.09981        -2.24596        -1.19620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20245968     iterations=    14 aa    -0.613557       -0.972514        -2.18574    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68870752     iterations=    11 aa      2.17705       -0.608385        0.657019    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68870752     iterations=    16 aa      2.36305        0.979983         1.26840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07770173     iterations=    15 aa      1.95079        0.699579       -0.994530E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72183297     iterations=     8 aa    -0.397198       -0.322763       -0.659295E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10594707     iterations=    10 aa     -1.33377        0.672570        -1.73450    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68870752     iterations=     9 aa      2.29287       -0.270930        0.817156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76577930     iterations=     7 aa     -1.69709        0.623389         1.78912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76772417     iterations=     8 aa     -1.02549         1.32635         1.34819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10594707     iterations=    21 aa      1.92980        0.870751E-01   -0.707488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00905915     iterations=     8 aa     -1.31258         1.19532       -0.936802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91290898     iterations=     9 aa     -1.44949        0.809599       -0.370169    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68870752     iterations=    22 aa    -0.136865        -2.31173       -0.836760    
guidesymopt> BEST orientation guidesym value     -20.68870752     for aa      2.363052217        0.9799830163         1.268400873     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5447348     RMS=    0.6598160852E-02
guidesymcheck> mean and sd:         0.4359175737        0.3476324356 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4418465043        0.3810448069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9994507455        2.7464069286       -3.7096078874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15466 E=    -120.285196394569     steps=   70 RMS= 0.43793E-02 Markov E=    -120.544734808245     t=      951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15467 E=    -120.569349325549     steps=   81 RMS= 0.59126E-02 Markov E=    -120.544734808245     t=      951.6
guidesymopt> initial guidesym value for identity orientation=    -19.77157135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37643157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88456999     iterations=     9 aa     -1.11941        0.467754        0.900436E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03157228     iterations=    19 aa      2.37719        -1.22112        -1.04574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.54543519     iterations=     7 aa      1.86985        -1.83637       -0.640382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79997080     iterations=    10 aa      2.63639       -0.803546         1.81027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86182687     iterations=    11 aa     -1.08153         2.70051        0.724266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72762460     iterations=    10 aa     -2.12124        0.835476E-01    -2.00463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88456999     iterations=     8 aa      1.38757        -1.37677       -0.444647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03157228     iterations=     7 aa    -0.167671       -0.827972         1.19690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03491716     iterations=     6 aa     0.782988        -1.39922         2.60023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92535803     iterations=    18 aa     0.407360        -1.70928        -1.69312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03491716     iterations=    21 aa      1.99397        -1.22398        -1.29163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20298630     iterations=    11 aa     -2.17843        0.962660        0.179988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74158927     iterations=    24 aa     0.964878       -0.775062       -0.646929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04270001     iterations=    15 aa     -1.11022        -1.64386         1.54896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88456999     iterations=    13 aa    -0.794742        -1.58660         2.55836    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.37643157     iterations=    12 aa     -1.81075        -1.35764       -0.146372    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.37643157     iterations=    12 aa     0.918602        0.170187        -1.11271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04270001     iterations=    11 aa     0.370245         2.37231        -2.11531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74158927     iterations=     8 aa     -1.89449       -0.758349        0.896867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71646637     iterations=    14 aa     -1.83369         1.04003        0.862011    
guidesymopt> BEST orientation guidesym value     -20.37643157     for aa     0.9186018603        0.1701874390        -1.112710661     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5693493     RMS=    0.5912649936E-02
guidesymcheck> mean and sd:         0.4601905853        0.3061974559 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4192641458        1.4192641458       -3.4850773501
guidesymcheck> mean and sd:         0.4629174164        0.2765825072 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15468 E=    -119.131258309860     steps=  135 RMS= 0.59989E-02 Markov E=    -120.569349325549     t=      951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15469 E=    -120.569867556104     steps=   53 RMS= 0.76402E-02 Markov E=    -120.569349325549     t=      951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15470 E=    -120.250480807383     steps=  153 RMS= 0.76521E-02 Markov E=    -120.569867556104     t=      951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15471 E=    -119.840991441113     steps=  160 RMS= 0.47547E-02 Markov E=    -120.569867556104     t=      951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15472 E=    -119.698162402873     steps=   69 RMS= 0.74761E-02 Markov E=    -120.569867556104     t=      951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15473 E=    -120.202722831970     steps=   96 RMS= 0.65518E-02 Markov E=    -120.569867556104     t=      952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15474 E=    -120.404704999831     steps=   95 RMS= 0.55368E-02 Markov E=    -120.569867556104     t=      952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15475 E=    -119.962652082701     steps=   89 RMS= 0.78629E-02 Markov E=    -120.569867556104     t=      952.1
guidesymopt> initial guidesym value for identity orientation=    -19.74218778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17910063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97925557     iterations=     9 aa    -0.276393         2.40133         1.71670    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57903258     iterations=    14 aa      2.35279         1.13567         1.27821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78765502     iterations=     7 aa    -0.456168         2.82584        0.625307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76858978     iterations=    12 aa      2.16637         1.44307        0.846914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98376809     iterations=    13 aa    -0.531860        0.561546         3.03465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80231886     iterations=     7 aa     0.365610        -2.13300        -1.20237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84707859     iterations=    10 aa      1.45865         1.51999        -1.53569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92571061     iterations=     8 aa    -0.152903        -1.94017        -1.90875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05289431     iterations=     8 aa     0.418238         2.32213       -0.911749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79371197     iterations=     8 aa      1.62695       -0.351692         2.12018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92571061     iterations=    10 aa     -1.56215       -0.812251         1.29215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57839965     iterations=     9 aa     -1.18924       -0.359646E-01    0.220976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11553977     iterations=    13 aa    -0.323108       -0.947924        0.739840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60335163     iterations=     8 aa      1.57253        0.475366       -0.998379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17910063     iterations=     8 aa     0.882590        0.229554       -0.977709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96521003     iterations=    14 aa     -2.31822        0.661161         1.08828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92571061     iterations=    10 aa      1.03944         1.76371         2.06963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98047462     iterations=     9 aa     0.862585E-01   -0.828173E-01    0.212202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83191161     iterations=    17 aa     0.983316        0.793639        0.277422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92571061     iterations=     6 aa    -0.223822        -1.95899        -1.95305    
guidesymopt> BEST orientation guidesym value     -20.57903258     for aa      2.352786791         1.135671781         1.278205184     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9626521     RMS=    0.7862879254E-02
guidesymcheck> mean and sd:         0.4454544437        0.3337506386 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525895392        0.3714071957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9423209176        2.4980768100       -3.7725945010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15476 E=    -120.119924275420     steps=   65 RMS= 0.43161E-02 Markov E=    -119.962652082701     t=      952.2
guidesymopt> initial guidesym value for identity orientation=    -19.88470802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49908973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98692798     iterations=    17 aa    -0.389459        -1.16137         1.51990    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62364664     iterations=    10 aa      2.42769        0.533812         1.09189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76399102     iterations=     8 aa      1.49439        0.554522         1.05243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83646996     iterations=    14 aa    -0.513668        0.604734         1.43966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86675358     iterations=     6 aa     -1.53456       -0.892730        -1.77595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92746001     iterations=     8 aa     -2.08213        0.974587        0.865252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94082712     iterations=    15 aa     0.558992E-01     2.17503         1.47770    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02523659     iterations=     8 aa     -1.10287        -1.58122         1.46937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46778976     iterations=    12 aa     -1.14302        0.266673         1.21288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86675358     iterations=     8 aa     -1.58689       -0.845305        -1.82839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71274499     iterations=     6 aa     0.377307        -1.18336        -2.02364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18721699     iterations=    11 aa     0.842727E-01     2.26748        0.762557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49908973     iterations=     9 aa    -0.786035        -2.01661        0.401666    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62364664     iterations=    22 aa     0.265567        -2.28053       -0.641686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49908973     iterations=    15 aa     0.703408        -2.27606         1.11203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18721699     iterations=    10 aa      2.07831        0.774277       -0.561835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15508447     iterations=    14 aa      2.31813        -1.49418        -1.10470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18721699     iterations=    15 aa     0.456133        -1.10432         2.00793    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62364664     iterations=    12 aa    -0.901855        0.338037        0.928287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85118174     iterations=     9 aa    -0.561306         1.69943        0.243390    
guidesymopt> BEST orientation guidesym value     -20.62364664     for aa      2.427692582        0.5338119624         1.091893615     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1199243     RMS=    0.4316080240E-02
guidesymcheck> mean and sd:         0.4571410221        0.3918722679 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4731397252        0.4405935668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.3309816872        2.8881654976       -3.6968272610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15477 E=    -119.086486688052     steps=  100 RMS= 0.78448E-02 Markov E=    -120.119924275420     t=      952.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15478 E=    -120.118721775350     steps=   68 RMS= 0.61033E-02 Markov E=    -120.119924275420     t=      952.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15479 E=    -119.989577995911     steps=   73 RMS= 0.71518E-02 Markov E=    -120.118721775350     t=      952.3
guidesymopt> initial guidesym value for identity orientation=    -20.18751849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84851593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82906778     iterations=    11 aa     -1.12474       -0.268167         1.95300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82789611     iterations=     8 aa     -1.74148       -0.449365         2.46683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22899962     iterations=    11 aa     0.414670         1.89602         2.19225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66581128     iterations=     7 aa     0.779296       -0.111315        0.917086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09272424     iterations=    10 aa     0.785523        -2.46857        -1.98349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16102579     iterations=    13 aa    -0.400707         2.18001        -2.01465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22799462     iterations=    12 aa    -0.814345E-01    -1.24477        -1.32774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79219040     iterations=     9 aa     0.870989         1.26354        0.410261E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02747909     iterations=    18 aa     0.953605        0.974268        0.381515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66581128     iterations=     8 aa     -2.35773        -1.18225        0.931231    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10230355     iterations=     7 aa    -0.145411        0.382581         2.46540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26867049     iterations=     9 aa     -1.33283       -0.733354E-01    -1.51780    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84851593     iterations=    11 aa    -0.580489        -2.14029        0.489548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21546971     iterations=     9 aa     -1.89824        -1.80006        0.185994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24220741     iterations=    15 aa      2.29585        0.826300E-01   -0.861741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22799462     iterations=     8 aa     0.210461E-01    -1.22470        -1.18490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76664615     iterations=    14 aa      2.07199         1.62465       -0.572069    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84851593     iterations=     8 aa    -0.572327        -2.14330        0.493842    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84851593     iterations=    11 aa     0.215679        0.979190        0.885622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24220741     iterations=    20 aa     -1.63883         2.08783         1.40699    
guidesymopt> BEST orientation guidesym value     -20.84851593     for aa    -0.5723267426        -2.143296727        0.4938419580     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9895780     RMS=    0.7151801084E-02
guidesymcheck> mean and sd:         0.4250427524        0.2950418578 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3878269053        0.2417126264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.1314857090        1.6964998915       -3.3220248727
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15480 E=    -119.658374180419     steps=  173 RMS= 0.68911E-02 Markov E=    -119.989577995911     t=      952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15481 E=    -119.279399432532     steps=   79 RMS= 0.62462E-02 Markov E=    -119.989577995911     t=      952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15482 E=    -120.026616661792     steps=  136 RMS= 0.79277E-02 Markov E=    -119.989577995911     t=      952.6
guidesymopt> initial guidesym value for identity orientation=    -19.90638321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92215459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86151688     iterations=     9 aa     0.805465        -2.75543       -0.977506    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.12010274     iterations=     8 aa     0.665283E-01     2.17166       -0.730548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73450094     iterations=    10 aa    -0.974096        -2.37556         1.33221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97893282     iterations=     8 aa      1.35610        -2.87587       -0.741861    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69335181     iterations=    10 aa    -0.289273        0.943282       -0.730190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13636487     iterations=    18 aa      2.44508         1.20148        -1.20451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92215459     iterations=    19 aa     0.528644E-02   -0.487629E-01    -1.17514    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69335181     iterations=    15 aa      2.10910       -0.762809        0.591490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28869602     iterations=    11 aa     0.766875       -0.387858        0.449555    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64497692     iterations=    11 aa    -0.409594        -2.15644        0.601746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78787430     iterations=    13 aa    -0.340321       -0.220365         2.90414    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69335181     iterations=    14 aa    -0.794953        0.560992        0.482270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95032686     iterations=    16 aa     -1.64323       -0.836145        0.188438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28869602     iterations=    11 aa     0.739196       -0.431546        0.336689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93642621     iterations=    17 aa     0.607094        -1.10198       -0.416415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73847518     iterations=     7 aa     -2.45941         1.30833         1.05302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90699515     iterations=    13 aa     0.756312         1.36321       -0.669446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66682551     iterations=    17 aa    -0.763430        0.774478        0.176692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90699515     iterations=    22 aa    -0.174218         1.51953        0.319045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64497692     iterations=    20 aa    -0.546174         1.12604         2.07790    
guidesymopt> BEST orientation guidesym value     -20.69335181     for aa    -0.7949534401        0.5609920650        0.4822700482     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0266167     RMS=    0.7927720068E-02
guidesymcheck> mean and sd:         0.4261107656        0.2933829423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4458987592        0.3422726727 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.5332581293        2.2114741135       -3.5526454975
       9        1.5784385541        2.4888566350       -2.7037904406
guidesymcheck> suggest replacing atom        9 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15483 E=     -119.8242022480 steps=   93 RMS= 0.77839E-02                               t=      952.7
guidesymcheck> suggest replacing atom       10 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15484 E=     -119.3056980133 steps=   61 RMS= 0.46122E-02                               t=      952.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15485 E=    -119.612283392303     steps=   85 RMS= 0.63730E-02 Markov E=    -120.026616661792     t=      952.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15486 E=    -120.708173760335     steps=  135 RMS= 0.71639E-02 Markov E=    -120.026616661792     t=      952.8
guidesymopt> initial guidesym value for identity orientation=    -19.94824866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14523365    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60872733     iterations=    17 aa     -1.44869        -1.57848        0.201573E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51056837     iterations=    14 aa     0.932688       -0.167985        -1.48411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09440810     iterations=     8 aa      1.67971        0.926014         1.33619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87948316     iterations=    10 aa    -0.241498        0.172162        0.605668    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60872733     iterations=    13 aa      1.17396        -2.22662         1.30149    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84498945     iterations=    15 aa     -1.09520       -0.755363E-01     1.71667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60872733     iterations=    20 aa     0.863626        0.524038       -0.485876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60872733     iterations=    12 aa      1.12278       -0.896593        -2.62302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01041847     iterations=     8 aa    -0.836683         1.74459        -1.52147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51056837     iterations=    18 aa     -2.36333       -0.531670E-01   -0.604151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60872733     iterations=    10 aa    -0.371214         1.14282         1.93540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49005579     iterations=     8 aa     0.757008        -1.06746         2.81548    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19933702     iterations=    22 aa     -2.32508        -2.43629       -0.179594E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35418141     iterations=    16 aa     -2.09716        -1.72724         1.29942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09107169     iterations=    14 aa     -2.22423        -2.51674         1.34288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31323230     iterations=     8 aa    -0.747028        -1.05511        -2.17887    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84498945     iterations=    13 aa      2.03861       -0.914011        0.500929    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84498945     iterations=     8 aa     -2.56533        -1.45782        -1.49782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35418141     iterations=    10 aa    -0.442540        -1.06799        -2.25380    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84498945     iterations=    19 aa     -1.92302        -1.92802        -1.40060    
guidesymopt> BEST orientation guidesym value     -20.84498945     for aa      2.038614275       -0.9140108763        0.5009286258     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7081738     RMS=    0.7163867652E-02
guidesymcheck> mean and sd:         0.4498955490        0.3815669563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.8266940874        1.8266940874       -3.5833230501
guidesymcheck> mean and sd:         0.4308062288        0.3353819147 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4851484027        1.6755473978       -3.3285202585
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15487 E=    -120.708833320530     steps=   52 RMS= 0.66819E-02 Markov E=    -120.708173760335     t=      952.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15488 E=    -121.208360398339     steps=  103 RMS= 0.57646E-02 Markov E=    -120.708833320530     t=      952.9
guidesymopt> initial guidesym value for identity orientation=    -19.84877937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79274466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18646006     iterations=     9 aa     -1.09214        0.638891        -2.37273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18646006     iterations=    13 aa    -0.453178       -0.852976        0.546347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52077471     iterations=     7 aa    -0.869446        -2.32073        -1.11086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18646006     iterations=     8 aa    -0.415235       -0.877042        0.631341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11928112     iterations=     8 aa     0.216968       -0.194165E-01     2.37894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88495337     iterations=    11 aa     -2.19010         1.82551       -0.749352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88495337     iterations=     6 aa     0.312012        0.476697        0.935499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44171013     iterations=    15 aa    -0.217207        -1.09769        -1.87212    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79274466     iterations=     8 aa    -0.296340         1.08395         1.87300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81502412     iterations=    10 aa     -1.11942       -0.265373        0.805469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87858454     iterations=    14 aa      1.64602        0.857071       -0.365451E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80231064     iterations=     8 aa     0.689616         1.59161        -2.41076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18646006     iterations=    13 aa      1.86142         1.17297       -0.252135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18646006     iterations=    11 aa     -1.09517        0.257223        -1.85430    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79274466     iterations=     9 aa     -2.29464         1.20982        -1.28164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44171013     iterations=    11 aa     -1.93711        -1.98130         1.41504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44171013     iterations=    13 aa     -2.21234        0.467375        0.586717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52077471     iterations=    17 aa    -0.327671        0.902057       -0.698198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44171013     iterations=    12 aa    -0.380809        -1.11197        -2.10885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87114786     iterations=    18 aa     -1.47140        -1.82178        0.973712    
guidesymopt> BEST orientation guidesym value     -20.79274466     for aa     0.5772396367        0.7546933371        0.1972696525     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2083604     RMS=    0.5764570946E-02
guidesymcheck> mean and sd:         0.4045989145        0.3518097829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.2696560267        2.2696560267       -3.8480046739
guidesymcheck> mean and sd:         0.3893710242        0.2814324844 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15489 E=    -120.446726121269     steps=   66 RMS= 0.74902E-02 Markov E=    -121.208360398339     t=      953.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15490 E=    -120.634197385544     steps=   94 RMS= 0.51552E-02 Markov E=    -121.208360398339     t=      953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15491 E=    -119.354850726645     steps=   80 RMS= 0.66506E-02 Markov E=    -121.208360398339     t=      953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15492 E=    -120.698772125247     steps=   78 RMS= 0.68081E-02 Markov E=    -121.208360398339     t=      953.2
guidesymopt> initial guidesym value for identity orientation=    -19.66754636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57717375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44222737     iterations=    28 aa     0.485456        -1.37545         2.10028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85155275     iterations=     9 aa      2.44761        -1.05342        0.248141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84938190     iterations=     9 aa      1.28784       -0.121513E-02   -0.579790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44222737     iterations=    15 aa      1.69962         1.03620       -0.184889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92659058     iterations=    12 aa     0.940659        0.470022        0.909668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44222737     iterations=    11 aa     -2.26423         1.74227         1.81629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44222737     iterations=    11 aa      1.38185        -2.43969        -1.80047    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57717375     iterations=    18 aa     0.926219       -0.341589        0.685063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90877405     iterations=     7 aa     0.838412       -0.142915       -0.950975    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57717375     iterations=     9 aa    -0.425612        -1.14411        -2.17047    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81914856     iterations=    11 aa     -1.02459         1.00209         2.76182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00295283     iterations=     8 aa     -1.69744        -2.57470        -1.10081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89114425     iterations=     9 aa     0.603471E-01    -2.05717        -1.59047    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81914856     iterations=    13 aa     0.633086        0.718213        0.643395E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44222737     iterations=     9 aa    -0.111348        -1.26773         1.39008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99323079     iterations=    12 aa    -0.860481        -2.36684         1.08128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44222737     iterations=    14 aa      2.10832       -0.672908E-01   -0.909418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69991892     iterations=    14 aa     0.601479         1.03941        -2.28326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69991892     iterations=     8 aa    -0.690378        0.621685        0.197723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69991892     iterations=    11 aa      1.92962        -1.12927        0.341304    
guidesymopt> BEST orientation guidesym value     -20.81914856     for aa     0.6330858038        0.7182133612        0.6433946025E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6987721     RMS=    0.6808148398E-02
guidesymcheck> mean and sd:         0.4229375453        0.3791581292 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.6182330191        1.6182330191       -3.5875123466
      53        2.0713732065        2.0713732065       -3.6748525914
guidesymcheck> suggest replacing atom       53 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15493 E=     -119.7416293378 steps=   66 RMS= 0.70007E-02                               t=      953.2
guidesymcheck> suggest replacing atom       10 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15494 E=     -119.8766291202 steps=   91 RMS= 0.70221E-02                               t=      953.3
guidesymcheck> mean and sd:         0.4141639043        0.3264388245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15495 E=    -119.321263832785     steps=   78 RMS= 0.67510E-02 Markov E=    -120.698772125247     t=      953.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15496 E=    -120.617834782277     steps=   78 RMS= 0.61729E-02 Markov E=    -120.698772125247     t=      953.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15497 E=    -119.361584164270     steps=  143 RMS= 0.60211E-02 Markov E=    -120.698772125247     t=      953.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15498 E=    -119.285025672346     steps=   96 RMS= 0.45655E-02 Markov E=    -120.698772125247     t=      953.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15499 E=    -120.698681645153     steps=   96 RMS= 0.64068E-02 Markov E=    -120.698772125247     t=      953.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15500 E=    -120.354462364493     steps=  103 RMS= 0.45915E-02 Markov E=    -120.698681645153     t=      953.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15501 E=    -120.854668908649     steps=   76 RMS= 0.79680E-02 Markov E=    -120.698681645153     t=      953.7
guidesymopt> initial guidesym value for identity orientation=    -19.71258754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66600669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81615665     iterations=    10 aa     0.878109        0.965728        0.890024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70135296     iterations=    17 aa      2.13463         1.76957         1.39715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03752578     iterations=     9 aa     -1.76567       -0.195224        0.234840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83476444     iterations=     8 aa     -1.46746       -0.397207         1.10800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02746685     iterations=     8 aa    -0.554171E-01   -0.168925        -1.07568    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76091116     iterations=    12 aa     -2.38563        0.833182        -1.16644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03752578     iterations=    16 aa     -1.51971         1.03597       -0.781285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27358703     iterations=     9 aa     -1.07953         2.23281         1.85971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87228967     iterations=    15 aa      2.05457        -2.02393       -0.947055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01704335     iterations=     8 aa      1.99974        -2.37809       -0.365121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70135296     iterations=    11 aa    -0.437172        -2.36096       -0.960502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81615665     iterations=     8 aa     0.902976        -2.42059         1.87089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70135296     iterations=     9 aa      2.02612       -0.961067        0.435086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01704335     iterations=    10 aa      1.49971         2.50768        0.130294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03752578     iterations=    17 aa      1.23919        0.737305        0.979321    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76091116     iterations=     9 aa     0.324208        0.898702        0.735958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03752578     iterations=     7 aa    -0.540647         2.10838        -1.69901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02374248     iterations=     7 aa    -0.853024        -2.36749        0.204768E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01704335     iterations=    15 aa     0.222766       -0.293626         3.13149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76282108     iterations=     6 aa      1.71122        -1.26657         1.89775    
guidesymopt> BEST orientation guidesym value     -20.76091116     for aa     0.3242083535        0.8987021461        0.7359581999     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8546689     RMS=    0.7968017217E-02
guidesymcheck> mean and sd:         0.4253057781        0.4039577623 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.5706703549        2.5706703549       -3.6545553012
guidesymcheck> mean and sd:         0.4266445811        0.3318813396 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15502 E=    -118.876546511356     steps=  100 RMS= 0.54527E-02 Markov E=    -120.854668908649     t=      953.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15503 E=    -118.925686920387     steps=   91 RMS= 0.72217E-02 Markov E=    -120.854668908649     t=      953.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15504 E=    -120.556198312798     steps=   86 RMS= 0.57196E-02 Markov E=    -120.854668908649     t=      953.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15505 E=    -120.196387320481     steps=  111 RMS= 0.75408E-02 Markov E=    -120.854668908649     t=      953.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15506 E=    -120.661042713970     steps=  122 RMS= 0.73009E-02 Markov E=    -120.854668908649     t=      954.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15507 E=    -120.293543388995     steps=   65 RMS= 0.78910E-02 Markov E=    -120.854668908649     t=      954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15508 E=    -120.126167913116     steps=   75 RMS= 0.68793E-02 Markov E=    -120.854668908649     t=      954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15509 E=    -119.972449907918     steps=   80 RMS= 0.69158E-02 Markov E=    -120.854668908649     t=      954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15510 E=    -120.881213220685     steps=   56 RMS= 0.66344E-02 Markov E=    -120.854668908649     t=      954.2
guidesymopt> initial guidesym value for identity orientation=    -19.66595361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67282517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92479662     iterations=     8 aa     -1.26075        -1.19721         1.84771    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67841783     iterations=    24 aa     -1.72733        -1.35449       -0.179710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92479662     iterations=    14 aa     -1.32820        -1.03348         1.70472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92024329     iterations=    10 aa     -1.25544        -2.60841       -0.702202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85755118     iterations=    14 aa     0.350462E-02    -1.39257         2.54810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67282517     iterations=    13 aa      1.05845        0.317076         1.88153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47001570     iterations=    11 aa      2.29647        -1.11831        -1.24837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92024329     iterations=    12 aa    -0.584470       -0.344906         2.55775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01212181     iterations=     8 aa    -0.109194        -1.48341        0.168710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94528509     iterations=    10 aa     -1.77969         2.40704         1.01445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47001570     iterations=    10 aa      1.07361         1.92586        0.308871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92479662     iterations=     8 aa     0.617708         1.87322        -2.27138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63903618     iterations=    11 aa      2.33871       -0.120570        0.846837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83752076     iterations=    10 aa      1.06153       -0.401743         2.01620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92024329     iterations=    18 aa    -0.494300        0.163352        0.905133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63903618     iterations=    15 aa      2.20725         1.57927         1.37490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81571342     iterations=     9 aa    -0.852361        0.863602        -1.03128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72245055     iterations=    10 aa     0.436911       -0.109113       -0.705208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63903618     iterations=    13 aa      2.21382         1.56129         1.37128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67282517     iterations=    22 aa     -2.36096       -0.580050         1.01360    
guidesymopt> BEST orientation guidesym value     -20.67841783     for aa     -1.727333581        -1.354485209       -0.1797100177     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8812132     RMS=    0.6634353803E-02
guidesymcheck> mean and sd:         0.4450499046        0.3648861844 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4257468719        0.3844361191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.4163762088        2.9231059856       -3.6554269619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15511 E=    -119.763619740791     steps=  102 RMS= 0.65393E-02 Markov E=    -120.881213220685     t=      954.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15512 E=    -120.881156745380     steps=   55 RMS= 0.71412E-02 Markov E=    -120.881213220685     t=      954.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15513 E=    -120.254572090071     steps=  118 RMS= 0.54494E-02 Markov E=    -120.881156745380     t=      954.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15514 E=    -118.874261195313     steps=  158 RMS= 0.73871E-02 Markov E=    -120.881156745380     t=      954.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15515 E=    -119.078951932252     steps=  135 RMS= 0.56415E-02 Markov E=    -120.881156745380     t=      954.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15516 E=    -120.521580954042     steps=   78 RMS= 0.47153E-02 Markov E=    -120.881156745380     t=      954.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15517 E=    -119.916611286935     steps=   79 RMS= 0.76099E-02 Markov E=    -120.881156745380     t=      954.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15518 E=    -120.879843425834     steps=   76 RMS= 0.76976E-02 Markov E=    -120.881156745380     t=      954.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15519 E=    -120.854103398431     steps=   78 RMS= 0.73772E-02 Markov E=    -120.879843425834     t=      954.7
guidesymopt> initial guidesym value for identity orientation=    -19.70122296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76423186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86770060     iterations=    13 aa    -0.748780        -1.54507       -0.654005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85805891     iterations=    11 aa     -1.17624        -1.58238        0.793044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96260619     iterations=     9 aa    -0.240498        0.431067       -0.486255    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76423186     iterations=     9 aa    -0.803513         1.02894         2.53815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61265900     iterations=    11 aa      2.36445       -0.296869E-01    0.872836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78951474     iterations=     9 aa      1.27093        -1.52609         1.60947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62021730     iterations=    16 aa    -0.846145         2.08840       -0.468354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39562701     iterations=     9 aa     0.341648E-01     2.31083        0.821212    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76423186     iterations=    23 aa    -0.414168         1.07205         2.03285    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76423186     iterations=    16 aa     0.941251        0.282112       -0.983602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88020108     iterations=     9 aa      1.79393       -0.778047       -0.894421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82926122     iterations=     6 aa    -0.460935        -2.14339        -1.83260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97641895     iterations=     9 aa    -0.521681E-01   -0.244031         1.34695    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76423186     iterations=     7 aa     0.282580E-01    -2.33365        0.815076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86537310     iterations=     8 aa      1.28043        -1.11773         2.00717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05736668     iterations=     5 aa     -1.75662        0.696595        0.649811    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04542926     iterations=     9 aa     -1.76238        0.297055       -0.175743    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95162330     iterations=    15 aa      2.08427        -1.30065       -0.147009    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76423186     iterations=    20 aa     0.933792        -1.32283        -3.11963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86770060     iterations=    11 aa     -1.48505        -1.13145        -1.32333    
guidesymopt> BEST orientation guidesym value     -20.76423186     for aa     0.9412508522        0.2821124738       -0.9836021172     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8541034     RMS=    0.7377229968E-02
guidesymcheck> mean and sd:         0.4189587278        0.4036857886 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.7666486548        2.7666486548       -3.6533378160
guidesymcheck> mean and sd:         0.4239659010        0.3322483156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4977955397        2.0750551221       -3.5223248902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15520 E=    -119.560289891703     steps=   92 RMS= 0.73318E-02 Markov E=    -120.854103398431     t=      954.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15521 E=    -120.218102739994     steps=   73 RMS= 0.74616E-02 Markov E=    -120.854103398431     t=      954.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15522 E=    -120.853767129855     steps=   49 RMS= 0.77275E-02 Markov E=    -120.854103398431     t=      954.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15523 E=    -119.736497205627     steps=   76 RMS= 0.71909E-02 Markov E=    -120.853767129855     t=      954.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15524 E=    -120.881809124914     steps=   49 RMS= 0.52023E-02 Markov E=    -120.853767129855     t=      954.9
guidesymopt> initial guidesym value for identity orientation=    -19.65947461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53833050    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74348973     iterations=     9 aa    -0.155537         1.04903         1.64242    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55957146     iterations=    15 aa     0.317681E-02     1.02459        -1.38037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55957146     iterations=    20 aa     0.648086         1.05244        -2.35288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68780602     iterations=     8 aa      1.57782        0.627400E-01    0.954015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38929043     iterations=    11 aa      1.68518         1.38327       -0.125634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85808694     iterations=     7 aa     -1.37473        0.389606        0.269464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84620161     iterations=    14 aa     -1.58302        -1.05922        0.307921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74557882     iterations=    13 aa     0.410933        0.224191         1.64233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98994335     iterations=    17 aa     -2.66062        -1.79743        0.251864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55957146     iterations=    23 aa     0.628140        -2.16407       -0.510834    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38929043     iterations=    16 aa     0.493196E-01     2.30716        0.824610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85808694     iterations=    14 aa      1.29893         1.78720         1.87174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79125490     iterations=     9 aa     -1.28247       -0.701796        -1.16910    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74348973     iterations=    10 aa      2.10742        -1.87663         1.42067    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74348973     iterations=    21 aa     0.833627        0.452817       -0.603276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88993136     iterations=    11 aa    -0.774572        0.570316       -0.520315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38929043     iterations=    14 aa      2.35490       -0.689907        -1.13403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74557882     iterations=    15 aa     -2.62092       -0.975679        0.376599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55957146     iterations=     9 aa      1.85480        -1.21620        0.270487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29911407     iterations=    15 aa     -1.02757       -0.579902       -0.354238    
guidesymopt> BEST orientation guidesym value     -20.74348973     for aa      2.107417042        -1.876634731         1.420673607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8818091     RMS=    0.5202320831E-02
guidesymcheck> mean and sd:         0.4261134388        0.3363507301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5289088394        1.5289088394       -3.4818868284
guidesymcheck> mean and sd:         0.4377766724        0.4350815135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.9275464128        3.6236437210       -3.6502513890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15525 E=    -120.048025991206     steps=  112 RMS= 0.79483E-02 Markov E=    -120.881809124914     t=      955.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15526 E=    -120.092303820661     steps=   74 RMS= 0.77157E-02 Markov E=    -120.881809124914     t=      955.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15527 E=    -119.636716300422     steps=  107 RMS= 0.60694E-02 Markov E=    -120.881809124914     t=      955.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15528 E=    -119.958753761752     steps=  105 RMS= 0.76247E-02 Markov E=    -120.881809124914     t=      955.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15529 E=    -119.896302030741     steps=  135 RMS= 0.72791E-02 Markov E=    -120.881809124914     t=      955.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15530 E=    -120.592939980446     steps=   79 RMS= 0.67060E-02 Markov E=    -120.881809124914     t=      955.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15531 E=    -120.436676154199     steps=   98 RMS= 0.68521E-02 Markov E=    -120.881809124914     t=      955.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15532 E=    -120.090632239187     steps=   85 RMS= 0.65262E-02 Markov E=    -120.881809124914     t=      955.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15533 E=    -119.788114212115     steps=   90 RMS= 0.75833E-02 Markov E=    -120.881809124914     t=      955.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15534 E=    -120.450863513482     steps=  123 RMS= 0.73868E-02 Markov E=    -120.881809124914     t=      955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15535 E=    -120.262528948655     steps=   57 RMS= 0.73150E-02 Markov E=    -120.881809124914     t=      955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15536 E=    -120.253330242659     steps=   53 RMS= 0.78679E-02 Markov E=    -120.881809124914     t=      955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15537 E=    -119.412426677479     steps=  110 RMS= 0.72184E-02 Markov E=    -120.881809124914     t=      955.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15538 E=    -120.880684077653     steps=   77 RMS= 0.63377E-02 Markov E=    -120.881809124914     t=      955.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15539 E=    -120.020315311419     steps=   78 RMS= 0.69124E-02 Markov E=    -120.880684077653     t=      955.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15540 E=    -120.401269005086     steps=   82 RMS= 0.58552E-02 Markov E=    -120.880684077653     t=      955.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15541 E=    -119.645994603526     steps=   98 RMS= 0.74660E-02 Markov E=    -120.880684077653     t=      955.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15542 E=    -120.318927211648     steps=   63 RMS= 0.66703E-02 Markov E=    -120.880684077653     t=      955.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15543 E=    -120.818559555757     steps=   81 RMS= 0.60442E-02 Markov E=    -120.880684077653     t=      956.0
guidesymopt> initial guidesym value for identity orientation=    -19.64866695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62261402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09402335     iterations=     8 aa     -1.33383        0.492179        0.123265    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62261402     iterations=    10 aa     -1.15045        0.739775        -2.13590    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08505536     iterations=    15 aa      1.01264         1.66798        -1.05650    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80327109     iterations=     9 aa     -2.37534        0.602846        -1.13819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76017278     iterations=    14 aa     -2.34783       -0.102454        0.827264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76017278     iterations=    11 aa     -2.29407        -1.07893         1.17275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03934802     iterations=     9 aa    -0.114612         2.34988         1.69980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72970048     iterations=     8 aa      1.18218        -1.38438        0.586315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76017278     iterations=    11 aa      1.03700        0.122261         1.56628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94925037     iterations=    10 aa     -2.69443         1.48979        -1.08141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28432718     iterations=    22 aa     -1.74488        0.840779E-01    0.407727E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76017278     iterations=     9 aa     -2.20280        0.536241        0.540717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84141422     iterations=    12 aa     -2.06799         1.79770        0.920532E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74141484     iterations=     5 aa     0.132680        -1.36193       -0.956747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62261402     iterations=     8 aa      1.58551        -2.19872        -1.62731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11663314     iterations=    17 aa     0.495201        0.470698        -2.98521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70120135     iterations=     8 aa     -1.32240        -2.19123        -1.29847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62261402     iterations=    13 aa     -1.14669       -0.308230E-01    -1.10601    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80327109     iterations=     7 aa      1.09053       -0.948865        -2.74916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21049451     iterations=    12 aa      2.04555       -0.894028       -0.598951    
guidesymopt> BEST orientation guidesym value     -20.80327109     for aa      1.090531408       -0.9488648521        -2.749158986     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8185596     RMS=    0.6044228043E-02
guidesymcheck> mean and sd:         0.4063135600        0.3940950839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.5630345734        2.5630345734       -3.6379927158
guidesymcheck> mean and sd:         0.4003710381        0.3156164968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.3955889549        1.7082760000       -2.9613986232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15544 E=    -120.818527391137     steps=   68 RMS= 0.61333E-02 Markov E=    -120.818559555757     t=      956.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15545 E=    -119.066213555883     steps=   97 RMS= 0.72733E-02 Markov E=    -120.818527391137     t=      956.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15546 E=    -120.194379327391     steps=   79 RMS= 0.47660E-02 Markov E=    -120.818527391137     t=      956.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15547 E=    -119.939983957019     steps=   76 RMS= 0.74095E-02 Markov E=    -120.818527391137     t=      956.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15548 E=    -120.811956311683     steps=   94 RMS= 0.74786E-02 Markov E=    -120.818527391137     t=      956.2
guidesymopt> initial guidesym value for identity orientation=    -19.84835672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84143867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13638963     iterations=     6 aa    -0.482825         2.09237        -1.79137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87314963     iterations=    10 aa     0.536001        0.448450E-02   -0.918640    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84143867     iterations=    19 aa    -0.479217        -1.06979        -2.30148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98082318     iterations=     6 aa      1.06639         2.25579         1.51629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95892986     iterations=    21 aa     0.495624        0.394825        -1.33489    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91124352     iterations=     8 aa     -2.03863       -0.834090       -0.488609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17168440     iterations=    16 aa     0.981075        -1.29658         1.33558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17168440     iterations=    14 aa      2.34856       -0.842128        -2.23172    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00900873     iterations=    10 aa    -0.452539        -2.30772       -0.986993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87314963     iterations=    11 aa     -1.10585         2.88996       -0.812705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98480143     iterations=     9 aa    -0.579977        -1.00119         2.03470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06678259     iterations=     9 aa     -2.72603         1.28753        0.261543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64868611     iterations=    10 aa      2.15372       -0.805949        -1.18911    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00900873     iterations=    14 aa     0.449275        -2.17323       -0.575055    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95892986     iterations=    11 aa    -0.709430        0.351205         2.54270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94064530     iterations=    11 aa     -1.41295       -0.972016       -0.786365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08790523     iterations=    14 aa     0.739194        -1.69654        -1.14627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79839387     iterations=    14 aa    -0.405641        -1.75376         1.15602    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00900873     iterations=     8 aa      2.32593         1.08537         1.31968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84143867     iterations=    27 aa    -0.425310        -1.06966        -2.22690    
guidesymopt> BEST orientation guidesym value     -21.00900873     for aa      2.325926829         1.085371780         1.319682722     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8119563     RMS=    0.7478611412E-02
guidesymcheck> mean and sd:         0.3986331517        0.3454192346 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5324848688        1.5324848688       -3.5810896364
      42        1.5351781909        1.5351781909       -3.7511860740
guidesymcheck> suggest replacing atom       42 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15549 E=     -119.3898064683 steps=  106 RMS= 0.78245E-02                               t=      956.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15550 E=     -120.0699223544 steps=   89 RMS= 0.77128E-02                               t=      956.4
guidesymcheck> mean and sd:         0.3694521008        0.2911972094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6403491134        1.6779079283       -3.6905124293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15551 E=    -119.960338877304     steps=   79 RMS= 0.78878E-02 Markov E=    -120.811956311683     t=      956.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15552 E=    -120.818087163432     steps=   85 RMS= 0.73063E-02 Markov E=    -120.811956311683     t=      956.5
guidesymopt> initial guidesym value for identity orientation=    -19.86761945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81578055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65596615     iterations=    18 aa     -1.04881       -0.368893       -0.575569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19737224     iterations=    16 aa    -0.321557         1.67494        0.567347    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91329961     iterations=     9 aa     -2.24136         1.35364        -1.35869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65596615     iterations=     9 aa     -1.18911        0.636595        -2.02126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65596615     iterations=    20 aa      2.10715        -1.05051        -1.29218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94454710     iterations=     7 aa      2.88586        0.492138       -0.119146    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97373660     iterations=     9 aa     0.458979         1.10750        -1.99029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65596615     iterations=    11 aa     -1.49665         2.16876         1.60299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91329961     iterations=    10 aa      1.50208        -2.14111         1.35595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65596615     iterations=     9 aa     0.937139         1.87217        0.552062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65596615     iterations=    13 aa      2.17880       -0.394353        -1.00288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65596615     iterations=    13 aa      1.85679        -1.75342        -1.53732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91329961     iterations=    11 aa     0.348306        -2.32879        0.975816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91329961     iterations=     8 aa     0.577594        0.787867        0.214148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05238918     iterations=    17 aa     -3.10565        -1.06077       -0.439115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65596615     iterations=     9 aa     -1.20313        0.244813        -1.52700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99723141     iterations=     9 aa     -1.08126        0.251436        0.263435E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97373660     iterations=    13 aa      2.19143       -0.502776        0.717609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65596615     iterations=     7 aa    -0.376533        -1.08910         1.03469    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97373660     iterations=    20 aa    -0.626032        -2.29553        -1.05889    
guidesymopt> BEST orientation guidesym value     -20.97373660     for aa    -0.6260320327        -2.295531584        -1.058891983     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8180872     RMS=    0.7306320134E-02
guidesymcheck> mean and sd:         0.4028699863        0.3370434251 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.4535781268        1.4535781268       -3.5662888365
      42        1.5913197646        1.5913197646       -3.7490478863
guidesymcheck> suggest replacing atom       42 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15553 E=     -119.3904874599 steps=  113 RMS= 0.62046E-02                               t=      956.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15554 E=     -120.0690250604 steps=   65 RMS= 0.74488E-02                               t=      956.6
guidesymcheck> mean and sd:         0.3778019051        0.2906479584 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6746509230        1.7238956718       -3.6902314359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15555 E=    -119.252103702369     steps=  105 RMS= 0.65110E-02 Markov E=    -120.818087163432     t=      956.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15556 E=    -120.391521849423     steps=   99 RMS= 0.71304E-02 Markov E=    -120.818087163432     t=      956.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15557 E=    -119.968403085327     steps=   75 RMS= 0.72551E-02 Markov E=    -120.818087163432     t=      956.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15558 E=    -119.177892697674     steps=  136 RMS= 0.75593E-02 Markov E=    -120.818087163432     t=      956.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15559 E=    -119.164859767592     steps=   96 RMS= 0.79688E-02 Markov E=    -120.818087163432     t=      956.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15560 E=    -120.261615262560     steps=   89 RMS= 0.71756E-02 Markov E=    -120.818087163432     t=      956.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15561 E=    -118.493732098856     steps=   90 RMS= 0.78463E-02 Markov E=    -120.818087163432     t=      957.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15562 E=    -120.513126402903     steps=   99 RMS= 0.64292E-02 Markov E=    -120.818087163432     t=      957.0
guidesymopt> initial guidesym value for identity orientation=    -19.72456651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85040078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88040795     iterations=    10 aa     -2.26945        -1.65986        -1.54572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74784854     iterations=    12 aa     -2.02001       -0.842455       -0.489604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96373900     iterations=    13 aa     -3.05923       -0.787335        0.331189    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88040795     iterations=    13 aa    -0.880507        0.524382        0.607481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21706366     iterations=     8 aa     0.517431         1.62363       -0.648506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50620487     iterations=    18 aa     0.592838        -1.13587         2.52111    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88040795     iterations=    13 aa     0.555677         1.12072        -2.08217    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88040795     iterations=    10 aa    -0.899320        0.498570        0.663778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94424711     iterations=    11 aa      1.61435         1.76638        0.957327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21706366     iterations=     8 aa     -2.15935        0.114463         1.94228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90792882     iterations=     7 aa     0.916439         2.38090         1.56084    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88040795     iterations=    13 aa    -0.187298        -2.26965       -0.885496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07467449     iterations=    10 aa     -1.55827        0.846761       -0.682517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74784854     iterations=    11 aa     -2.34496        0.580246        -1.14503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90172438     iterations=    17 aa    -0.647547        -2.47631       -0.832382E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21706366     iterations=    24 aa    -0.508435        -1.43675       -0.744794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98478774     iterations=     8 aa      1.61254        0.901789        0.371862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74784854     iterations=    14 aa     0.553328        0.830934        0.298949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90172438     iterations=     6 aa     -1.91151        -1.79210       -0.425305    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88040795     iterations=    11 aa     0.643392        -2.07330       -0.465853    
guidesymopt> BEST orientation guidesym value     -20.88040795     for aa     -2.269446913        -1.659859102        -1.545722052     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5131264     RMS=    0.6429161036E-02
guidesymcheck> mean and sd:         0.4295943870        0.4030874115 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.3245180408        2.3245180408       -3.1353905114
guidesymcheck> mean and sd:         0.4032423669        0.3427306214 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.5413574714        1.5885781792       -3.7858567021
      53        1.9412701114        4.2657881522       -3.1353905114
guidesymcheck> suggest replacing atom       53 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15563 E=     -120.6796732589 steps=  117 RMS= 0.55280E-02                               t=      957.1
guidesymcheck> suggest replacing atom        8 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15564 E=     -119.3722780915 steps=   72 RMS= 0.73682E-02                               t=      957.2
guidesymcheck> new minimum improves the energy from     -120.5131264     to     -120.6796733    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15565 E=    -119.424012575434     steps=  156 RMS= 0.79023E-02 Markov E=    -120.679673258913     t=      957.3
guidesymopt> initial guidesym value for identity orientation=    -19.68361915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38022605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71150711     iterations=    13 aa    -0.942527         2.00144       -0.385824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06826558     iterations=    11 aa     0.113175        -2.92057       -0.302671    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71150711     iterations=    17 aa     0.911119       -0.364022        0.750099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11095554     iterations=     9 aa    -0.635165E-01     1.72899        -1.85195    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71150711     iterations=    15 aa      1.04812       -0.255573E-01     1.39855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14029927     iterations=    11 aa    -0.827456         2.81702        0.456223E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38326531     iterations=    12 aa     0.677668        0.802568        0.154708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13690553     iterations=    10 aa      1.63379        0.384373         1.23182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97150191     iterations=    13 aa    -0.162045E-01    0.547085        0.209209    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71150711     iterations=    15 aa      1.04716       -0.290575E-01     1.39248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03701874     iterations=    13 aa    -0.333314        -1.01573       -0.714491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43060470     iterations=    12 aa     -1.36864         1.19622         1.17381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16795265     iterations=    12 aa    -0.864823       -0.215702        0.741866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43060470     iterations=     9 aa    -0.156629        -1.46775       -0.265910    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71150711     iterations=    11 aa     -1.63115         1.45593        0.663506E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38022605     iterations=    10 aa      1.42310        -2.26978         1.19386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43060470     iterations=     7 aa     0.886727        -1.25498        0.899265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24502188     iterations=     9 aa    -0.998330       -0.886563       -0.245297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43060470     iterations=    14 aa     0.783814        -1.30239        0.782663    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88898470     iterations=    10 aa      2.08255         1.86169         1.41814    
guidesymopt> BEST orientation guidesym value     -20.88898470     for aa      2.082545360         1.861689232         1.418138391     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6796733     RMS=    0.7902296978E-02
guidesymcheck> mean and sd:         0.4164043806        0.3191111399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4553019367        1.4553019367       -3.6959622002
guidesymcheck> mean and sd:         0.4035470541        0.2769922314 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15566 E=    -119.519303047631     steps=   73 RMS= 0.76050E-02 Markov E=    -120.679673258913     t=      957.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15567 E=    -119.474864395785     steps=  174 RMS= 0.67389E-02 Markov E=    -120.679673258913     t=      957.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15568 E=    -119.214073371706     steps=  111 RMS= 0.75460E-02 Markov E=    -120.679673258913     t=      957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15569 E=    -119.770089308410     steps=   85 RMS= 0.47518E-02 Markov E=    -120.679673258913     t=      957.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15570 E=    -119.482537613867     steps=  104 RMS= 0.64856E-02 Markov E=    -120.679673258913     t=      957.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15571 E=    -120.691788667472     steps=   82 RMS= 0.54605E-02 Markov E=    -120.679673258913     t=      957.7
guidesymopt> initial guidesym value for identity orientation=    -19.62385305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63291453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94780124     iterations=    11 aa      1.75666       -0.113431        0.214576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43390397     iterations=     8 aa     -2.08563         1.57737         1.49865    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63291453     iterations=    13 aa     0.346689        -1.27215         2.02339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21425868     iterations=    12 aa     -1.38560        -1.71504        0.286543    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63291453     iterations=    21 aa     -1.05512       -0.307508       -0.735507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06455355     iterations=     6 aa      2.29719       -0.586210        -1.89480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05631689     iterations=    15 aa     0.515879         1.94823        -1.83830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00456508     iterations=     7 aa     0.967176        -1.16875        -2.15785    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05631689     iterations=     8 aa      1.53894       -0.250842        0.634368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42875160     iterations=    10 aa      1.02778        0.983620         2.76048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15201280     iterations=    13 aa    -0.247572        -2.68094       -0.381651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93475357     iterations=     8 aa     0.484317        0.497304E-01   -0.877076    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67499970     iterations=     8 aa      1.50533        -1.61220       -0.711179E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21425868     iterations=    31 aa    -0.907348        -2.06060        0.576120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43390397     iterations=    17 aa      1.71246         1.27142       -0.494009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43390397     iterations=    13 aa     -1.04137         2.07887         1.11883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34585880     iterations=     7 aa     0.969254         1.47219       -0.952430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42875160     iterations=    11 aa      1.09773        0.300638         1.92088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08471587     iterations=    13 aa     0.977845        -1.26428        -1.40055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29631465     iterations=    11 aa     0.255657         1.07284         1.01288    
guidesymopt> BEST orientation guidesym value     -20.67499970     for aa      1.505334623        -1.612196329       -0.7111789270E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6917887     RMS=    0.5460527117E-02
guidesymcheck> mean and sd:         0.4448396424        0.3145698279 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.4337364370        1.4337364370       -3.7579426894
      23        1.4342130964        1.4342130964       -3.7852397041
guidesymcheck> suggest replacing atom       23 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15572 E=     -118.9492871811 steps=   79 RMS= 0.60504E-02                               t=      957.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15573 E=     -120.0074395949 steps=   80 RMS= 0.73485E-02                               t=      957.8
guidesymcheck> mean and sd:         0.4347261137        0.2905509770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4074646345        2.0834549686       -3.3538218370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15574 E=    -118.830188179138     steps=  134 RMS= 0.79866E-02 Markov E=    -120.691788667472     t=      957.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15575 E=    -120.729545993124     steps=   70 RMS= 0.52697E-02 Markov E=    -120.691788667472     t=      957.9
guidesymopt> initial guidesym value for identity orientation=    -19.73210982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45835676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34625665     iterations=    11 aa     0.901317        0.276303       -0.655210    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47059612     iterations=    12 aa      1.03702       -0.298496E-01     1.35526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10560693     iterations=     7 aa     0.382392E-01    -2.68143       -0.335933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93795082     iterations=    14 aa    -0.641320       -0.991556        -1.39545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96757028     iterations=     7 aa     -1.94265       -0.169489        -1.21550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96757028     iterations=     7 aa    -0.948969         1.41241         1.94621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00512576     iterations=     8 aa     0.802940        -2.48189        -1.30121    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33491306     iterations=    33 aa    -0.885986        -2.02759        0.380383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34625665     iterations=    17 aa     -1.96407        -1.04166       -0.180136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06435973     iterations=     8 aa      1.20129       -0.456236E-02   -0.769987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93936324     iterations=    13 aa     -1.22418         1.05417       -0.242839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00512576     iterations=     8 aa      2.10779       -0.712893       -0.434956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13611439     iterations=     8 aa      2.56951        0.346522         1.35541    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49390442     iterations=    13 aa     -2.40509         1.78523         1.52739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85013442     iterations=    11 aa    -0.264056E-01   -0.279276         1.89535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33491306     iterations=    12 aa    -0.783469        -2.07848        0.437119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04098828     iterations=     8 aa     -1.08692         1.62488         1.24643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23581543     iterations=    10 aa    -0.165179       -0.162615        -1.92805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00512576     iterations=    10 aa    -0.618909       -0.886976         1.64345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93795082     iterations=    27 aa    -0.667931       -0.982137        -1.43596    
guidesymopt> BEST orientation guidesym value     -20.49390442     for aa     -2.405085314         1.785234568         1.527392237     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7295460     RMS=    0.5269745306E-02
guidesymcheck> mean and sd:         0.4954785490        0.3612235389 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4739309872        0.3276092357 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15576 E=    -118.665469789894     steps=  108 RMS= 0.71986E-02 Markov E=    -120.729545993124     t=      958.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15577 E=    -120.350124293628     steps=  131 RMS= 0.61919E-02 Markov E=    -120.729545993124     t=      958.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15578 E=    -119.737294901247     steps=   74 RMS= 0.79291E-02 Markov E=    -120.729545993124     t=      958.1
guidesymopt> initial guidesym value for identity orientation=    -20.13390619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69819564    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72560015     iterations=    13 aa     0.579024       -0.712231       -0.171143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50939740     iterations=    15 aa    -0.682371        0.679428         1.01581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45479725     iterations=    10 aa     0.200957        -1.46622        0.359497    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72560015     iterations=    14 aa      1.06624        0.479454         2.22411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19057949     iterations=    16 aa     0.486882        -1.63558        -1.19354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24926340     iterations=    15 aa     -2.26963        0.517937         1.19419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65130784     iterations=    11 aa     -1.12577        -1.87910        0.277578    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72560015     iterations=    20 aa     0.703809       -0.589519        0.183578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51901618     iterations=    25 aa     0.725161        0.647798        -2.44870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45676549     iterations=    10 aa     -2.99835        0.519740        0.288692    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72560015     iterations=    13 aa     -2.19527        0.632750        0.555626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15643209     iterations=     9 aa     0.948793        0.593455        0.692383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50041106     iterations=    12 aa     0.422385        -1.43829        0.280526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45676549     iterations=     6 aa     0.127233       -0.170366        0.778392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50939740     iterations=    20 aa     0.360400        0.906380        -1.14252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65130784     iterations=    15 aa      2.12085        -1.87843         1.48057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45676549     iterations=    10 aa      2.42734         1.84234       -0.292142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41192796     iterations=    12 aa      1.42416       -0.499364       -0.602889    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99194220     iterations=    13 aa      2.35556       -0.814461E-01    0.754930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70343000     iterations=    13 aa    -0.683311E-01    -1.04337         1.49170    
guidesymopt> BEST orientation guidesym value     -20.99194220     for aa      2.355561121       -0.8144609680E-01    0.7549299519     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7372949     RMS=    0.7929053600E-02
guidesymcheck> mean and sd:         0.4185381706        0.2830954456 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.3308948378        1.3308948378       -3.5297638376
      56        1.3423894031        1.3423894031       -3.3194784435
guidesymcheck> suggest replacing atom       56 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15579 E=     -119.5634242572 steps=   69 RMS= 0.71347E-02                               t=      958.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15580 E=     -119.7542535946 steps=  107 RMS= 0.67666E-02                               t=      958.2
guidesymcheck> mean and sd:         0.4023590514        0.2403533650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.7372949     to     -119.7542536    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15581 E=    -120.013710406934     steps=  128 RMS= 0.71055E-02 Markov E=    -119.754253594592     t=      958.3
guidesymopt> initial guidesym value for identity orientation=    -19.78012628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70289103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07480933     iterations=     7 aa     0.900524       -0.741773E-01     1.32035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05553211     iterations=     9 aa    -0.758673        -1.31286       -0.280297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91562757     iterations=     9 aa     0.611472         2.39608       -0.265708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70289103     iterations=    19 aa    -0.696735        0.682190        0.126545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52092640     iterations=     8 aa     -1.71945        -1.32002        0.851094E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70289103     iterations=    15 aa      2.37375        0.393362         1.07804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01501453     iterations=    12 aa    -0.347488       -0.932620        0.834871    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70289103     iterations=    17 aa      2.29006       -0.202953        0.834915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19613753     iterations=    11 aa     -1.16928         1.04768         1.00766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19613753     iterations=    12 aa    -0.478188        -1.64346       -0.744195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05553211     iterations=    12 aa     0.419061         1.57882        0.137733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11967630     iterations=    13 aa     -1.23851        -2.31028        0.429946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06819649     iterations=    14 aa     -2.70137        0.140256        -1.50959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03362965     iterations=     8 aa    -0.146045         2.16737       -0.745242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52092640     iterations=    14 aa     -2.22487       -0.130473       -0.589299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93842133     iterations=     9 aa      1.61266        0.161058        0.431017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79421327     iterations=    18 aa      1.75322        0.611790         1.84640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98506050     iterations=     9 aa    -0.420494         1.22672       -0.674214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19613753     iterations=     9 aa      1.90520       -0.466413         1.61972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02390389     iterations=    11 aa     0.196979        -1.06909        -1.25243    
guidesymopt> BEST orientation guidesym value     -20.70289103     for aa    -0.6967354018        0.6821899273        0.1265450055     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0137104     RMS=    0.7105537198E-02
guidesymcheck> mean and sd:         0.4283993503        0.3458242953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.9725058074        1.9725058074       -3.1119268701
guidesymcheck> mean and sd:         0.4409991567        0.3784951239 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7647829032        2.0348780850       -3.3981824498
      21        2.0833973608        2.0900275589       -3.1457474956
guidesymcheck> suggest replacing atom       21 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15582 E=     -119.6132811425 steps=   80 RMS= 0.78376E-02                               t=      958.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15583 E=     -119.4616972357 steps=   77 RMS= 0.66625E-02                               t=      958.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15584 E=    -119.664638936419     steps=  178 RMS= 0.70942E-02 Markov E=    -120.013710406934     t=      958.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15585 E=    -119.776166623697     steps=  103 RMS= 0.66598E-02 Markov E=    -120.013710406934     t=      958.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15586 E=    -119.915668229433     steps=   74 RMS= 0.60614E-02 Markov E=    -120.013710406934     t=      958.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15587 E=    -119.350021110270     steps=  125 RMS= 0.74614E-02 Markov E=    -120.013710406934     t=      958.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15588 E=    -118.952313707544     steps=   92 RMS= 0.78686E-02 Markov E=    -120.013710406934     t=      958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15589 E=    -119.233148923203     steps=   92 RMS= 0.65771E-02 Markov E=    -120.013710406934     t=      958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15590 E=    -119.765831365822     steps=  128 RMS= 0.75743E-02 Markov E=    -120.013710406934     t=      958.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15591 E=    -120.014616089988     steps=   68 RMS= 0.74560E-02 Markov E=    -120.013710406934     t=      958.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15592 E=    -120.125728626146     steps=  136 RMS= 0.70400E-02 Markov E=    -120.014616089988     t=      959.0
guidesymopt> initial guidesym value for identity orientation=    -19.83093014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92172667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30824815     iterations=    11 aa     -2.24450       -0.113253       -0.646342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88988249     iterations=     9 aa    -0.126685         1.42005        -1.22749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48612048     iterations=    11 aa     0.183516       -0.928694       -0.879539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39239338     iterations=     7 aa     -1.24411        -1.42689         1.32499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19680637     iterations=    11 aa     -1.35160         1.48344       -0.103548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57482253     iterations=    12 aa      1.57857         1.44864       -0.116772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57482253     iterations=     7 aa    -0.204299E-01     2.26654        0.833992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39239338     iterations=    11 aa     -1.34394        -1.27450         1.19608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57482253     iterations=    13 aa     -1.12767        0.288943E-01    -1.57297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23065687     iterations=    14 aa    -0.303103         1.40758        0.141816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33238234     iterations=    11 aa     0.147616       -0.367655        0.472619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92811601     iterations=    10 aa     0.851559E-01   -0.132743         2.30714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32202667     iterations=    15 aa      1.16128       -0.176324E-01   -0.684898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30824815     iterations=    12 aa     -2.23608       -0.160240       -0.623682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57482253     iterations=    11 aa      2.26386        0.199455       -0.851604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48612048     iterations=    10 aa     -1.92676         1.17363        0.384784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88988249     iterations=     7 aa     -1.18979        -1.96995        -1.74352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06045568     iterations=     7 aa    -0.327540        -1.73548        -1.42284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23065687     iterations=    12 aa      1.92386       -0.614744         1.60369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12266761     iterations=     9 aa     -2.34884         1.58662        -1.32787    
guidesymopt> BEST orientation guidesym value     -20.92172667     for aa    -0.5679346635        0.7644442693       -0.1922907900     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1257286     RMS=    0.7040031039E-02
guidesymcheck> mean and sd:         0.4231300232        0.3839643134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2565294630        2.2565294630       -3.3853077723
guidesymcheck> mean and sd:         0.4387260931        0.4493557366 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        2.0516549454        3.3270466006       -2.7813323857
      21        2.7370888894        3.7320265115       -2.7516107531
guidesymcheck> suggest replacing atom       21 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15593 E=     -120.1278446815 steps=   39 RMS= 0.53369E-02                               t=      959.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15594 E=     -119.3207545492 steps=   70 RMS= 0.78475E-02                               t=      959.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15595 E=    -118.932568076912     steps=   93 RMS= 0.72239E-02 Markov E=    -120.125728626146     t=      959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15596 E=    -119.240767628968     steps=   91 RMS= 0.71748E-02 Markov E=    -120.125728626146     t=      959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15597 E=    -119.572278621493     steps=   60 RMS= 0.76543E-02 Markov E=    -120.125728626146     t=      959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15598 E=    -119.506804486026     steps=   69 RMS= 0.74398E-02 Markov E=    -120.125728626146     t=      959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15599 E=    -119.130741678188     steps=  105 RMS= 0.74870E-02 Markov E=    -120.125728626146     t=      959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15600 E=    -120.086379780362     steps=   64 RMS= 0.72501E-02 Markov E=    -120.125728626146     t=      959.4
guidesymopt> initial guidesym value for identity orientation=    -19.84901621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00601778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55705128     iterations=     9 aa     -1.86415         1.93781         1.46085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55705128     iterations=    19 aa      2.35804       -0.506206        -1.14892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55705128     iterations=    10 aa     -1.17585        0.697204        -2.46455    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00601778     iterations=    11 aa     0.238980         1.06287        -1.76111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55705128     iterations=    10 aa     0.510551         2.13694        0.558579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35352274     iterations=    12 aa     0.243070E-01   -0.385164       -0.159181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35240688     iterations=    11 aa     0.511773         1.14004         1.36361    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00601778     iterations=    14 aa     -1.10111       -0.622308         2.42938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35240688     iterations=     8 aa     -2.04272        0.139223       -0.561950    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00601778     iterations=    12 aa     0.900931        -2.03569       -0.359508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45407927     iterations=    22 aa     -1.68926       -0.126768        0.226687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35297173     iterations=     6 aa     0.891733        -2.41902         1.29902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55705128     iterations=    11 aa     0.841374         1.99657        0.372471    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00601778     iterations=     8 aa      2.29150       -0.312240        0.751209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35352274     iterations=     8 aa     0.295047       -0.290100         1.28337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18180837     iterations=     9 aa    -0.451613        0.954419         1.95210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35352274     iterations=    15 aa     -2.08867        -2.64786        0.477441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45407927     iterations=    10 aa     0.700363        -1.56545        -1.69700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45407927     iterations=    12 aa     0.293083         1.99901         2.26889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55705128     iterations=    24 aa     0.810592        -3.27499        -1.50934    
guidesymopt> BEST orientation guidesym value     -21.00601778     for aa     0.2389795966         1.062867782        -1.761112059     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0863798     RMS=    0.7250100934E-02
guidesymcheck> mean and sd:         0.4197343874        0.3910675474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2431476238        2.2431476238       -3.3079756894
guidesymcheck> mean and sd:         0.4314036831        0.4593295752 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        2.0953463691        3.3409512158       -2.8529507659
      21        2.8803497630        3.9573214547       -2.6781037699
guidesymcheck> suggest replacing atom       21 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15601 E=     -120.0879158959 steps=   37 RMS= 0.65651E-02                               t=      959.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15602 E=     -119.8038358274 steps=   74 RMS= 0.73907E-02                               t=      959.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15603 E=    -119.178782947517     steps=  181 RMS= 0.70664E-02 Markov E=    -120.086379780362     t=      959.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15604 E=    -119.156990543848     steps=   85 RMS= 0.75989E-02 Markov E=    -120.086379780362     t=      959.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15605 E=    -118.783794319034     steps=  116 RMS= 0.76594E-02 Markov E=    -120.086379780362     t=      959.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15606 E=    -119.818919502385     steps=   70 RMS= 0.44303E-02 Markov E=    -120.086379780362     t=      959.7
guidesymopt> initial guidesym value for identity orientation=    -19.80767908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11486501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43146592     iterations=    30 aa      2.21465        -1.53189        -1.51273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43146592     iterations=    26 aa    -0.512818       -0.890807        0.249183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33548561     iterations=     8 aa      1.13658         2.57514       -0.293539    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11486501     iterations=    11 aa     0.481261        -2.21329       -0.586253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44315998     iterations=    11 aa     0.908668       -0.279964         1.07020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43146592     iterations=    27 aa     -1.53205         2.02086         1.37763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38674262     iterations=    16 aa     0.689778        -1.57536        -1.71142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99670151     iterations=     8 aa     -2.87641       -0.153844        0.676766E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07758100     iterations=    10 aa     -1.68699       -0.531159        -1.41043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15254056     iterations=     9 aa     0.409067        0.788235        0.250600    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11486501     iterations=    20 aa    -0.307703        0.917991       -0.783929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33548561     iterations=    20 aa    -0.530555E-02   -0.376028       -0.360094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35555929     iterations=    13 aa     0.660350        0.746716        0.357469    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11486501     iterations=     7 aa      1.82242        -1.25260        0.246250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38674262     iterations=    19 aa     -1.27132        -1.38807         1.31316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06846452     iterations=    19 aa      1.38148         2.11548       -0.562153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28458491     iterations=    16 aa      1.17606         1.12589        -1.51075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35555929     iterations=    14 aa     -2.25513        0.516985E-01   -0.761397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91830593     iterations=    21 aa     0.182986        -1.26970         2.40202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38674262     iterations=    11 aa     -1.64046        0.434127       -0.275906    
guidesymopt> BEST orientation guidesym value     -21.11486501     for aa    -0.3077025596        0.9179908564       -0.7839289661     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8189195     RMS=    0.4430349705E-02
guidesymcheck> mean and sd:         0.4090578664        0.3929789729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2291442368        2.2291442368       -3.0183208620
guidesymcheck> mean and sd:         0.4205587746        0.4508226309 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.9705910631        3.2165888054       -2.8228498728
      21        2.7600730270        3.9145299374       -2.7273506741
guidesymcheck> suggest replacing atom       21 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15607 E=     -119.8185616332 steps=   28 RMS= 0.60533E-02                               t=      959.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15608 E=     -119.7772545116 steps=   70 RMS= 0.75348E-02                               t=      959.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15609 E=    -120.315641203077     steps=  164 RMS= 0.67614E-02 Markov E=    -119.818919502385     t=      959.9
guidesymopt> initial guidesym value for identity orientation=    -19.38153346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11393755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.57063962     iterations=     9 aa     -2.15127        0.382869         1.81798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08109115     iterations=    18 aa      1.51081        0.206962        0.274382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99975335     iterations=     8 aa     -2.28710         1.09144        -1.12966    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.11393755     iterations=    23 aa      2.30735       -0.276473        0.744945    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25853577     iterations=    11 aa     0.953956       -0.120934         1.36217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57214162     iterations=     7 aa      2.11588        0.221569         1.61622    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55611260     iterations=     6 aa     0.692629         2.55578        -1.32034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61870782     iterations=    11 aa    -0.553126         2.33215        0.151925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14671308     iterations=    18 aa     -1.07845        0.153751        -1.79090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11393755     iterations=    12 aa    -0.498500        0.788825       -0.356752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52524411     iterations=    12 aa      1.45625       -0.582223E-03   -0.941759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08109115     iterations=    13 aa     0.525307        -2.50014         2.35397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61870782     iterations=    18 aa     0.452733         2.36257       -0.243974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61719432     iterations=    18 aa     -2.02009         1.00029         2.19145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93185111     iterations=    11 aa     0.207434E-01     1.11193        -2.03650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94224400     iterations=    15 aa     -1.45606        0.767385         1.57667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99975335     iterations=    15 aa     0.614909        0.675787        0.250471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.36358696     iterations=     7 aa     0.228970        0.679872         2.77864    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.25853577     iterations=    11 aa      1.05568        0.434118         2.29315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61719432     iterations=     9 aa     -1.96263        0.859392        -2.20127    
guidesymopt> BEST orientation guidesym value     -20.25853577     for aa      1.055684595        0.4341177373         2.293154336     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3156412     RMS=    0.6761373786E-02
guidesymcheck> mean and sd:         0.4802761139        0.3573595078 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4829945045        0.3712058131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9002146534        2.1844938829       -3.1987636704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15610 E=    -120.020911611045     steps=  143 RMS= 0.79719E-02 Markov E=    -120.315641203077     t=      960.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15611 E=    -120.315560517964     steps=   71 RMS= 0.62425E-02 Markov E=    -120.315641203077     t=      960.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15612 E=    -120.541256765892     steps=  118 RMS= 0.74508E-02 Markov E=    -120.315560517964     t=      960.1
guidesymopt> initial guidesym value for identity orientation=    -19.56337083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36597535    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36597535     iterations=    18 aa    -0.285288       -0.970515        -1.85572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67394904     iterations=    12 aa    -0.352422        0.418537         2.70567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66129471     iterations=     8 aa    -0.931116         2.37340        0.390984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60127265     iterations=     7 aa    -0.450178        -1.84120       -0.846305E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78415799     iterations=    11 aa    -0.136959        -1.62754        0.422971    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07169823     iterations=     6 aa    -0.631153E-02    -2.10147        -2.32682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07169823     iterations=     9 aa      1.46888       -0.270404E-01   -0.181922E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18560462     iterations=    13 aa      2.21565        0.542849       -0.637334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18560462     iterations=    12 aa      2.27636        -1.34527        -1.30936    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18560462     iterations=    13 aa      2.39915       -0.510608        -1.06793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66997278     iterations=     7 aa      1.11335         2.17581        -1.87529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04223743     iterations=     6 aa     -1.99226        -1.26940       -0.535079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18560462     iterations=     7 aa     0.711226        -1.04386         2.42977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.50927187     iterations=    10 aa     0.549935       -0.576166        -1.72452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04223743     iterations=    16 aa     0.902694        0.255824        -1.53711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58624682     iterations=    11 aa     0.231114         1.67341        -2.29342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69386830     iterations=    23 aa    -0.841860         1.32731        -1.65700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91216099     iterations=    13 aa      1.94227       -0.292680        0.889868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87775783     iterations=     8 aa     -1.95900         1.56428        -1.32451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74994651     iterations=    12 aa      1.90005       -0.110315       -0.592800    
guidesymopt> BEST orientation guidesym value     -20.36597535     for aa     0.6191504855       -0.5981078593        0.1674648354     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5412568     RMS=    0.7450808587E-02
guidesymcheck> mean and sd:         0.4327961171        0.3182339514 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.4325217951        1.4325217951       -3.4204959155
      38        1.5722006471        1.5722006471       -3.6257605639
guidesymcheck> suggest replacing atom       38 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15613 E=     -119.6387936739 steps=   72 RMS= 0.66093E-02                               t=      960.2
guidesymcheck> suggest replacing atom       44 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15614 E=     -120.0025254774 steps=   83 RMS= 0.56465E-02                               t=      960.3
guidesymcheck> mean and sd:         0.4604013832        0.3706033503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7076830510        1.9471013237       -3.2593295984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15615 E=    -120.036156069048     steps=  128 RMS= 0.71941E-02 Markov E=    -120.541256765892     t=      960.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15616 E=    -120.057009085845     steps=   78 RMS= 0.57705E-02 Markov E=    -120.541256765892     t=      960.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15617 E=    -119.526711025034     steps=  137 RMS= 0.76113E-02 Markov E=    -120.541256765892     t=      960.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15618 E=    -120.388659309903     steps=  135 RMS= 0.54548E-02 Markov E=    -120.541256765892     t=      960.5
guidesymopt> initial guidesym value for identity orientation=    -19.48266161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11966333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00833328     iterations=    18 aa      2.03919        0.128921         1.16228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.48162293     iterations=    20 aa      1.54784        0.546373         2.60545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82278867     iterations=    16 aa     -2.07495       -0.454331        -1.54480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63417682     iterations=    13 aa     0.701387        -2.95471       -0.224476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.11966333     iterations=    24 aa      2.25996         1.35770         1.31005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60756136     iterations=     6 aa      1.37032         2.62499       -0.257892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95788768     iterations=    16 aa     0.976875        0.209944       -0.600479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93391140     iterations=     7 aa     0.389037        -1.01902         2.06539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52569105     iterations=    13 aa    -0.404873        -1.60490        -2.01061    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.11966333     iterations=    12 aa     -1.04402        0.636920E-02     1.47762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59901249     iterations=     9 aa      1.31140        -1.28080       -0.739616    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.26484802     iterations=    15 aa     -2.50554       -0.805437         1.13751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01802342     iterations=    10 aa     0.753556        0.513877       -0.249419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11966333     iterations=     9 aa    -0.222345        0.959400       -0.982025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93391140     iterations=    10 aa      2.18033        0.749078       -0.509325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82278867     iterations=     8 aa     0.157584        -1.80857        0.417049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01802342     iterations=    10 aa    -0.376446        -2.30484        0.714697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63417682     iterations=    15 aa      2.59851        -1.43251       -0.409977E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.43472939     iterations=    10 aa     -1.24045        0.679306       -0.834388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11966333     iterations=    16 aa    -0.983100        -2.31751        -1.17564    
guidesymopt> BEST orientation guidesym value     -20.26484802     for aa     -2.505537166       -0.8054366035         1.137512717     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3886593     RMS=    0.5454808744E-02
guidesymcheck> mean and sd:         0.4590435195        0.3505702762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8306092846        1.8306092846       -2.9767880689
guidesymcheck> mean and sd:         0.4473547533        0.3300376947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4612331883        2.5020147993       -3.6204160687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15619 E=    -119.444035528616     steps=  102 RMS= 0.75556E-02 Markov E=    -120.388659309903     t=      960.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15620 E=    -120.141038012003     steps=  148 RMS= 0.73630E-02 Markov E=    -120.388659309903     t=      960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15621 E=    -119.997028884380     steps=  115 RMS= 0.60089E-02 Markov E=    -120.388659309903     t=      960.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15622 E=    -119.575400064757     steps=  162 RMS= 0.77046E-02 Markov E=    -120.388659309903     t=      960.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15623 E=    -119.662239110754     steps=   75 RMS= 0.38379E-02 Markov E=    -120.388659309903     t=      960.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15624 E=    -120.340753454233     steps=   90 RMS= 0.63205E-02 Markov E=    -120.388659309903     t=      961.0
guidesymopt> initial guidesym value for identity orientation=    -19.39116559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18531386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83779484     iterations=    12 aa    -0.283398E-01     2.21751        -2.13629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95845702     iterations=     8 aa     0.149276         1.07320         1.82805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.55232231     iterations=    13 aa     0.578039        -1.23425        0.674279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08893508     iterations=    16 aa      2.15054        0.675276       -0.530218    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31862908     iterations=    16 aa     0.879114         1.00957        -2.69248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08893508     iterations=    14 aa    -0.692459       -0.635978       -0.793109E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08893508     iterations=    20 aa      1.51622         1.59658        0.284491E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01871180     iterations=    14 aa     -2.27065         1.29491        -1.17591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95845702     iterations=    15 aa     -1.15284        -1.99300        0.656104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08893508     iterations=    14 aa      2.37776       -0.550168        -1.05182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.43809378     iterations=     8 aa     0.671688         1.79859       -0.881731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89276398     iterations=     6 aa      1.80520       -0.668919        0.591626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95845702     iterations=    20 aa     0.197648        -2.55512         1.19358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01871180     iterations=     9 aa    -0.556170         1.05141         2.43309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81344032     iterations=    13 aa    -0.351982        -2.25095         1.22330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85051580     iterations=     6 aa      1.31823         1.07242         2.12659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89276398     iterations=    15 aa     -1.77630        -1.79886        -1.84370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83779484     iterations=    20 aa     -1.39103        0.936948       -0.859916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70120505     iterations=    11 aa     0.341182        0.112277       -0.202756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81982602     iterations=    18 aa    -0.412983         1.86364        0.729744    
guidesymopt> BEST orientation guidesym value     -20.31862908     for aa     0.8791135094         1.009568240        -2.692484741     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3407535     RMS=    0.6320474208E-02
guidesymcheck> mean and sd:         0.4469503877        0.3305243959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6276971849        1.6276971849       -3.4315236380
guidesymcheck> mean and sd:         0.4413662877        0.3252433384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7290038056        3.0610588634       -3.5099252528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15625 E=    -119.126924470880     steps=  105 RMS= 0.76695E-02 Markov E=    -120.340753454233     t=      961.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15626 E=    -119.831945701524     steps=   99 RMS= 0.54560E-02 Markov E=    -120.340753454233     t=      961.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15627 E=    -120.720033624687     steps=   59 RMS= 0.50954E-02 Markov E=    -120.340753454233     t=      961.2
guidesymopt> initial guidesym value for identity orientation=    -19.47483225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83953589    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08313888     iterations=     9 aa     0.636091E-01     2.31383        0.810441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97524505     iterations=     9 aa    -0.965894       -0.942857        -2.75856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74020776     iterations=    13 aa      1.21097        -1.55268        0.921745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67415174     iterations=    13 aa     0.411249        -1.97103        -2.42135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.48174878     iterations=     9 aa      2.01844        -1.68312       -0.229198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77061492     iterations=     8 aa      1.22036       -0.268089        -2.55938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62377665     iterations=    13 aa     0.300373        -1.94930        0.968810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60483342     iterations=    10 aa    -0.815119        -1.98096         1.72631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67415174     iterations=    15 aa     0.664405        -2.38656         2.05617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67415174     iterations=    16 aa    -0.136257         1.87860         2.24352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64807181     iterations=    11 aa     0.715589         2.13117        -1.69032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65434238     iterations=     9 aa      1.58340       -0.131410       -0.780801E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85742663     iterations=    11 aa     0.971343         1.84279        0.571622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83570890     iterations=     9 aa     -1.14377       -0.804339        -1.14650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62377665     iterations=    14 aa     -2.12236        0.859191E-01    -1.38632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97524505     iterations=    23 aa     -1.00418         2.01176       -0.294416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74020776     iterations=    13 aa     -1.22989        -1.53003       -0.897684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97524505     iterations=     9 aa     0.386254         2.38396       -0.921056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97524505     iterations=    11 aa     0.958744         2.33579        -1.11309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62377665     iterations=    16 aa     -2.16687        0.348204        -1.51928    
guidesymopt> BEST orientation guidesym value     -20.08313888     for aa     0.6360912832E-01     2.313826267        0.8104414620     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7200336     RMS=    0.5095408526E-02
guidesymcheck> mean and sd:         0.4830553976        0.3052721071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5160599514        0.3548885873 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15628 E=    -120.868164638180     steps=   74 RMS= 0.73615E-02 Markov E=    -120.720033624687     t=      961.2
guidesymopt> initial guidesym value for identity orientation=    -19.47430499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.68816996    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67592235     iterations=    15 aa     0.189048E-01    0.385831         1.86387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.47386008     iterations=    11 aa     0.812694        -1.58124        -1.33628    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.96440538     iterations=    16 aa     0.957456       -0.664225        -2.00601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59710736     iterations=    15 aa      1.76628         1.12765        -1.95528    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.15265061     iterations=    12 aa    -0.127713        -1.00156        -1.68056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09781403     iterations=    15 aa      2.39674        0.513583         1.01150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13737871     iterations=    13 aa      1.59931         2.18876        -1.05270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61108530     iterations=    10 aa    -0.286420       -0.772794         1.49488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55843256     iterations=    14 aa    -0.743214         1.48307        -2.67205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97436259     iterations=     9 aa    -0.370217         1.22892         1.97085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.45316631     iterations=    11 aa    -0.656520         1.75539        -1.68156    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.47386008     iterations=    20 aa     -1.29340        -1.18203         1.46871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09781403     iterations=    14 aa    -0.786880        0.484692        0.422464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56539137     iterations=     7 aa      1.70805        -2.42298       -0.182383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.38417635     iterations=    10 aa     0.967837        -1.17909        -1.28514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52889901     iterations=    14 aa    -0.130268         1.20048        -2.01329    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.20559624     iterations=    13 aa     0.892358         2.11452        0.357039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56539137     iterations=    14 aa    -0.183776       -0.189701         2.26517    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09781403     iterations=    12 aa    -0.986431       -0.954522         2.78139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69038497     iterations=     6 aa    -0.540900        0.673140        0.498412    
guidesymopt> BEST orientation guidesym value     -20.20559624     for aa     0.8923576984         2.114515816        0.3570390893     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8681646     RMS=    0.7361538526E-02
guidesymcheck> mean and sd:         0.4733962225        0.3900393766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.0463016811        2.0463016811       -3.8232623711
guidesymcheck> mean and sd:         0.4748437109        0.3644751589 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6752136068        2.2910358543       -3.4957447046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15629 E=    -121.228220932036     steps=  190 RMS= 0.76637E-02 Markov E=    -120.868164638180     t=      961.4
guidesymopt> initial guidesym value for identity orientation=    -19.76753423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28158099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86102788     iterations=    19 aa     -2.04427         2.30827       -0.137809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07297473     iterations=    15 aa     -2.14877        -1.63912         1.28546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13073207     iterations=    10 aa    -0.256528        -2.13328         1.23456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62746986     iterations=     9 aa     0.841059         2.04630         2.00925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72511846     iterations=     9 aa     -1.16807         1.56776       -0.917100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98140545     iterations=     7 aa     -2.06284         1.08572         1.78467    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47130370     iterations=     9 aa      1.61932         1.50768       -0.545444E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53766038     iterations=    10 aa    -0.710421        -1.50363        -1.31717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.40104143     iterations=     8 aa     0.659228       -0.524142        -1.03002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89668839     iterations=    11 aa    -0.749105         1.09041         2.66088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02342257     iterations=    12 aa      1.24740        -1.37948       -0.211017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28158099     iterations=    14 aa      2.03852         1.75485         1.47700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98140545     iterations=    10 aa    -0.212181        -1.30813        0.264217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98140545     iterations=     7 aa     -1.54240       -0.283403        -1.77422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07297473     iterations=     6 aa      1.02795        0.365285         2.00216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82671794     iterations=    13 aa     -3.20392        0.634296       -0.100851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13073207     iterations=    10 aa     0.989556        -1.34876        -2.36862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86102788     iterations=     9 aa     -1.83958        -2.44930        0.110299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78225000     iterations=    13 aa     0.295480        0.207474        0.270011    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47130370     iterations=     7 aa    -0.636730       -0.677353        0.322718E-01
guidesymopt> BEST orientation guidesym value     -20.47130370     for aa      1.619323961         1.507682799       -0.5454435346E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2282209     RMS=    0.7663712381E-02
guidesymcheck> mean and sd:         0.4163490461        0.3102597406 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.3961724800        1.3961724800       -3.2661662927
      40        1.5114299872        1.5114299872       -3.8894166286
guidesymcheck> suggest replacing atom       40 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15630 E=     -120.2884834432 steps=   72 RMS= 0.64203E-02                               t=      961.5
guidesymcheck> suggest replacing atom       46 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15631 E=     -120.0887677692 steps=   75 RMS= 0.67444E-02                               t=      961.5
guidesymcheck> mean and sd:         0.4253598412        0.3271711984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6833913181        2.6163426940       -3.5759806584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15632 E=    -118.882934491426     steps=  150 RMS= 0.58523E-02 Markov E=    -121.228220932036     t=      961.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15633 E=    -120.019492229615     steps=   68 RMS= 0.76791E-02 Markov E=    -121.228220932036     t=      961.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15634 E=    -121.228661957238     steps=   95 RMS= 0.73005E-02 Markov E=    -121.228220932036     t=      961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15635 E=    -119.267756599486     steps=  110 RMS= 0.57546E-02 Markov E=    -121.228661957238     t=      961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15636 E=    -120.602144321702     steps=   78 RMS= 0.76223E-02 Markov E=    -121.228661957238     t=      961.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15637 E=    -121.201380413099     steps=   70 RMS= 0.66453E-02 Markov E=    -121.228661957238     t=      961.8
guidesymopt> initial guidesym value for identity orientation=    -19.73947842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13391915    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77456902     iterations=    15 aa    -0.747204       -0.681671E-01   -0.572285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74515186     iterations=     8 aa    -0.610645        0.458268        -2.33045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96106611     iterations=     7 aa      1.59876        0.972345        -1.49819    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.18521974     iterations=    15 aa     0.481989        0.948126        -1.20008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87940676     iterations=    10 aa     0.154676        -1.37559         2.20340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16745303     iterations=    10 aa     -2.40199       -0.464485         1.14865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.51927460     iterations=    10 aa     0.112109         2.84856        0.133469    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77456902     iterations=    12 aa    -0.215317         2.73019         1.01009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16745303     iterations=     9 aa     0.647038         2.28811        -1.02546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86134633     iterations=     9 aa     -2.73097        -1.35203        0.624390E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.35192131     iterations=     8 aa    -0.807083       -0.547703       -0.373844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18521974     iterations=    13 aa      1.01617        -1.91556        0.347189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94119257     iterations=    15 aa    -0.838458       -0.423015         2.37566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86759367     iterations=     7 aa     -1.65716        0.827810E-01    -2.12542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.45617343     iterations=     8 aa     0.295695       -0.916466        -2.21099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09884469     iterations=     9 aa      1.25344       -0.118638       -0.989138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94119257     iterations=    10 aa    -0.450129        0.562627       -0.204162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77688917     iterations=     6 aa     -2.38548       -0.387926       -0.966485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13391915     iterations=    11 aa      2.14478       -0.382202        0.727907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.53189599     iterations=    18 aa      1.82811        -1.19668         1.52525    
guidesymopt> BEST orientation guidesym value     -20.35192131     for aa    -0.8070833883       -0.5477030660       -0.3738437717     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2013804     RMS=    0.6645337867E-02
guidesymcheck> mean and sd:         0.4768569832        0.3469278744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5499255687        1.5499255687       -3.6324129254
guidesymcheck> mean and sd:         0.4666821276        0.3190087041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15638 E=    -119.346517925005     steps=   80 RMS= 0.70733E-02 Markov E=    -121.201380413099     t=      961.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15639 E=    -121.392786782396     steps=   60 RMS= 0.64029E-02 Markov E=    -121.201380413099     t=      961.9
guidesymopt> initial guidesym value for identity orientation=    -19.77295788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13063305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93250177     iterations=    15 aa      1.30447         1.36025       -0.552459    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61562946     iterations=    12 aa     0.776799         1.32367        -1.29970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73043688     iterations=    19 aa     -1.91337       -0.270027        0.559706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93250177     iterations=     8 aa    -0.328979        -1.25340        0.186909    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32875488     iterations=    12 aa    -0.340653       -0.955707        0.790938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.52139358     iterations=     8 aa    -0.308540        -1.66047         1.94888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93441533     iterations=    13 aa    -0.267612         2.41801         1.38220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93250177     iterations=     9 aa    -0.528564        -1.18131       -0.940488E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11452624     iterations=    16 aa      1.20848       -0.648812        -1.66204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11071014     iterations=    21 aa     0.552999        0.936564        -1.32634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11452624     iterations=     9 aa      1.14336        0.349509       -0.303342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85794362     iterations=    21 aa     0.175636       -0.610544         1.32295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93441533     iterations=    17 aa    -0.137583         2.39535         1.33599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75320628     iterations=    16 aa     -1.63104         1.01046       -0.764303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73043688     iterations=    10 aa     0.427505         2.42183        -1.76364    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.32875488     iterations=    18 aa     -1.46717         2.16257         1.37500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11071014     iterations=    38 aa     -2.10370        -1.33150        -1.26941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13063305     iterations=    11 aa      1.73550        -1.15316        0.228265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19281549     iterations=     8 aa      1.13103        0.141041         1.89603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73043688     iterations=    13 aa     0.345967        -1.44128        -1.79605    
guidesymopt> BEST orientation guidesym value     -20.32875488     for aa    -0.3406532551       -0.9557074429        0.7909384550     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3927868     RMS=    0.6402863284E-02
guidesymcheck> mean and sd:         0.4890773139        0.3685289745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4611675876        0.3160112919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15640 E=    -121.392876918019     steps=   59 RMS= 0.62734E-02 Markov E=    -121.392786782396     t=      962.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15641 E=    -121.393873419283     steps=  102 RMS= 0.48556E-02 Markov E=    -121.392876918019     t=      962.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15642 E=    -119.601447498933     steps=  100 RMS= 0.75673E-02 Markov E=    -121.393873419283     t=      962.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15643 E=    -120.910691588637     steps=   78 RMS= 0.60985E-02 Markov E=    -121.393873419283     t=      962.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15644 E=    -121.390883473618     steps=   84 RMS= 0.79181E-02 Markov E=    -121.393873419283     t=      962.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15645 E=    -121.391116215719     steps=  126 RMS= 0.56066E-02 Markov E=    -121.393873419283     t=      962.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15646 E=    -121.058471853827     steps=   81 RMS= 0.53447E-02 Markov E=    -121.391116215719     t=      962.3
guidesymopt> initial guidesym value for identity orientation=    -19.44255976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09719294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12697750     iterations=    16 aa      1.09370         2.19160        -1.20255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72974308     iterations=     8 aa     -2.78206       -0.445890       -0.198012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09719294     iterations=    12 aa     -2.56076        -1.15174        -1.31569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10043144     iterations=    15 aa     0.629647         1.11257         1.02842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09606014     iterations=    10 aa    -0.314287        0.927059        0.227188    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.15490784     iterations=     7 aa      1.35256        0.526349         2.51681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12122076     iterations=    15 aa    -0.299076E-01    -2.16779       -0.685895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00367237     iterations=     8 aa      2.16896         1.76659         1.33437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02624170     iterations=    16 aa      1.08734        0.116308       -0.605923    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36481835     iterations=    10 aa     0.643398         2.13603        0.559744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09610502     iterations=    15 aa     -2.63850         1.27981        0.971222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02237711     iterations=    11 aa      2.23775         1.18599         1.37413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65828278     iterations=    18 aa      1.73976        0.952019       -0.934753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09719294     iterations=    12 aa     -1.59219        -1.95293        -1.03037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12697750     iterations=    13 aa    -0.959898        -1.00586        -2.53105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.45346641     iterations=    10 aa      1.49118       -0.960511        0.748014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72974308     iterations=     7 aa      2.73335        -1.74807        0.516208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15490784     iterations=    12 aa     -1.21688         1.71903        0.130549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59786863     iterations=     9 aa    -0.352429E-01    -3.01573       -0.304033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57609435     iterations=    12 aa      1.10378         1.15563       -0.563548    
guidesymopt> BEST orientation guidesym value     -20.36481835     for aa     0.6433980921         2.136032107        0.5597441612     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0584719     RMS=    0.5344741674E-02
guidesymcheck> mean and sd:         0.4908567510        0.3872842345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.1798315625        2.1798315625       -3.8163038390
guidesymcheck> mean and sd:         0.5017636380        0.3812525301 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7080585328        2.6088319552       -3.6477597828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15647 E=    -119.680099348653     steps=   63 RMS= 0.72332E-02 Markov E=    -121.058471853827     t=      962.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15648 E=    -119.633323693714     steps=  103 RMS= 0.72064E-02 Markov E=    -121.058471853827     t=      962.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15649 E=    -119.837614686785     steps=  101 RMS= 0.69085E-02 Markov E=    -121.058471853827     t=      962.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15650 E=    -120.954016767982     steps=   63 RMS= 0.75763E-02 Markov E=    -121.058471853827     t=      962.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15651 E=    -119.618794827103     steps=  101 RMS= 0.66968E-02 Markov E=    -121.058471853827     t=      962.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15652 E=    -120.311818992563     steps=   84 RMS= 0.66676E-02 Markov E=    -121.058471853827     t=      962.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15653 E=    -119.005669596350     steps=  120 RMS= 0.77878E-02 Markov E=    -121.058471853827     t=      962.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15654 E=    -120.023642764796     steps=   93 RMS= 0.66015E-02 Markov E=    -121.058471853827     t=      962.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15655 E=    -121.043713122516     steps=   89 RMS= 0.78260E-02 Markov E=    -121.058471853827     t=      962.8
guidesymopt> initial guidesym value for identity orientation=    -19.48147958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13249260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07453345     iterations=    12 aa     0.466484         1.10407        -2.18058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78100882     iterations=     8 aa     -2.36331        -1.49765        0.223447E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.17661510     iterations=    12 aa      2.43556       -0.523142         1.19990    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09410069     iterations=    16 aa    -0.392755        -1.00308        -1.90895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64239335     iterations=     7 aa      1.87272        -1.40059        -1.95809    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73991265     iterations=    17 aa      1.94732        0.581318        -1.24643    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.17868321     iterations=    23 aa     0.615087       -0.847751        0.227803    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.17661510     iterations=    14 aa      2.15148        -1.00677         1.00241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78100882     iterations=     5 aa     0.367397       -0.673171E-01    -1.38533    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.17661510     iterations=    13 aa      1.51835        0.190040        -2.90004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66954450     iterations=    13 aa      1.15159        -1.35182       -0.528312    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.17661510     iterations=    11 aa     -1.06668        0.401913         1.83301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07948898     iterations=    13 aa      1.06604       -0.558703        -1.59883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85822060     iterations=    10 aa     0.125523         1.08554         1.17846    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.17868321     iterations=    12 aa    -0.234578         2.11911       -0.468832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.17868321     iterations=    12 aa    -0.338810         2.09637       -0.409924    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.17868321     iterations=    19 aa     -1.85033         1.11585        0.624673    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.17868321     iterations=    21 aa     0.914357       -0.585843        0.902331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07453345     iterations=     8 aa      1.08795        -1.92688       -0.322374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07340634     iterations=    15 aa    -0.721321       -0.191070        -1.81582    
guidesymopt> BEST orientation guidesym value     -20.17868321     for aa     -1.850330377         1.115845272        0.6246730348     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.0437131     RMS=    0.7825950275E-02
guidesymcheck> mean and sd:         0.5419505768        0.4485214398 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5504496628        0.4629604306 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15656 E=    -119.730334446970     steps=   93 RMS= 0.57752E-02 Markov E=    -121.043713122516     t=      962.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15657 E=    -118.653471616597     steps=   81 RMS= 0.77904E-02 Markov E=    -121.043713122516     t=      963.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15658 E=    -120.837667435502     steps=   94 RMS= 0.70333E-02 Markov E=    -121.043713122516     t=      963.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15659 E=    -121.093499508881     steps=   63 RMS= 0.79365E-02 Markov E=    -121.043713122516     t=      963.1
guidesymopt> initial guidesym value for identity orientation=    -19.70297783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21272255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14214852     iterations=    18 aa      1.73157         2.11322        -1.24305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13282230     iterations=    19 aa     -1.22072       -0.553656         2.19237    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32336630     iterations=    19 aa      1.01731        -1.06044         2.75095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73682483     iterations=     9 aa     -1.34035        0.370307        0.409977    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32336630     iterations=    24 aa     -1.07982        0.983098E-03    -1.41953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85619595     iterations=    12 aa     -2.33652        -1.52529       -0.663534E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32336630     iterations=    37 aa     -1.08337         2.28353         1.27517    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.32336630     iterations=    16 aa    -0.649322       -0.736593        0.129948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13749919     iterations=     7 aa     -1.98430       -0.316368        -2.09062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77106003     iterations=     7 aa     -1.48385        0.494966         2.25519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13282230     iterations=    16 aa     0.338856         1.19435        -1.84583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14214852     iterations=     9 aa     0.850437       -0.300480        0.961999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01275037     iterations=    21 aa    -0.951410       -0.491212        0.928175E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12737621     iterations=    16 aa     0.952735        0.606143         2.34664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68019872     iterations=     6 aa      1.59328        0.851494         1.33586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13749919     iterations=    10 aa     -1.37486         1.16578         1.31283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13282230     iterations=    13 aa      2.11689         1.52892         1.49625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11036787     iterations=    18 aa      1.19869       -0.102474         1.72149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06779300     iterations=    14 aa      1.01870        0.847357        -2.11085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14214852     iterations=     9 aa    -0.440149       -0.975821        -2.10809    
guidesymopt> BEST orientation guidesym value     -20.32336630     for aa    -0.6493218683       -0.7365928458        0.1299475473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0934995     RMS=    0.7936486840E-02
guidesymcheck> mean and sd:         0.4878786969        0.3202873706 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4742361729        0.3080603704 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15660 E=    -120.636175804150     steps=   70 RMS= 0.72723E-02 Markov E=    -121.093499508881     t=      963.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15661 E=    -118.972636959744     steps=  118 RMS= 0.76338E-02 Markov E=    -121.093499508881     t=      963.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15662 E=    -120.611463488887     steps=   62 RMS= 0.58594E-02 Markov E=    -121.093499508881     t=      963.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15663 E=    -121.095271420645     steps=   82 RMS= 0.73387E-02 Markov E=    -121.093499508881     t=      963.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15664 E=    -119.884499227689     steps=  128 RMS= 0.61174E-02 Markov E=    -121.095271420645     t=      963.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15665 E=    -119.659924259293     steps=   93 RMS= 0.52434E-02 Markov E=    -121.095271420645     t=      963.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15666 E=    -121.388157210555     steps=   75 RMS= 0.78978E-02 Markov E=    -121.095271420645     t=      963.5
guidesymopt> initial guidesym value for identity orientation=    -19.73733393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23814680    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30244873     iterations=     7 aa      1.03859         1.90940        0.327770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91322952     iterations=     9 aa    -0.874364         1.45207        0.833956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.54763995     iterations=     6 aa     -1.14302        0.794090       -0.229969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23814680     iterations=    10 aa    -0.467022        -2.17055        -1.16641    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30244873     iterations=    11 aa    -0.688394       -0.706437        0.185177E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.30244873     iterations=     8 aa      2.11377        0.646505       -0.560625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01797520     iterations=    13 aa    -0.804462         1.04847         2.52041    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.30244873     iterations=    11 aa    -0.252273        -1.00036        0.979489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68298556     iterations=    16 aa     0.892712         1.44911         1.48863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22766471     iterations=    16 aa     0.184920E-01    0.969186       -0.409292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23814680     iterations=    15 aa      2.07738         1.42775         1.60378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74546492     iterations=    19 aa      1.08156       -0.632910       -0.458671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23814680     iterations=    10 aa    -0.991942        0.595143        0.506966    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.30244873     iterations=    11 aa      1.59957         1.44540       -0.618815E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03308281     iterations=     8 aa     0.891502        0.877499        0.478562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89945977     iterations=    10 aa    -0.291157       -0.569685       -0.228310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85808818     iterations=    18 aa    -0.230165       -0.752998E-01     1.65090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23131367     iterations=    31 aa     -1.51518        -2.71318         1.40412    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.30244873     iterations=    19 aa     0.485117         2.17447        0.639172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23814680     iterations=    23 aa    -0.703848        0.901493       -0.145621    
guidesymopt> BEST orientation guidesym value     -20.30244873     for aa    -0.2522732606        -1.000361537        0.9794892548     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3881572     RMS=    0.7897806593E-02
guidesymcheck> mean and sd:         0.4951982398        0.3475779968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7280071773        1.7280071773       -3.5497929601
guidesymcheck> mean and sd:         0.4678976456        0.3125799525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15667 E=    -119.682098242482     steps=  171 RMS= 0.74512E-02 Markov E=    -121.388157210555     t=      963.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15668 E=    -121.387826426360     steps=  145 RMS= 0.60482E-02 Markov E=    -121.388157210555     t=      963.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15669 E=    -119.432349266597     steps=   58 RMS= 0.77477E-02 Markov E=    -121.387826426360     t=      963.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15670 E=    -119.833759592361     steps=   95 RMS= 0.74100E-02 Markov E=    -121.387826426360     t=      963.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15671 E=    -121.390212395282     steps=  151 RMS= 0.75739E-02 Markov E=    -121.387826426360     t=      963.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15672 E=    -120.812744510405     steps=  137 RMS= 0.77995E-02 Markov E=    -121.390212395282     t=      963.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15673 E=    -120.113175533466     steps=   69 RMS= 0.78416E-02 Markov E=    -121.390212395282     t=      964.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15674 E=    -121.390705287040     steps=   61 RMS= 0.75577E-02 Markov E=    -121.390212395282     t=      964.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15675 E=    -119.968149394272     steps=  113 RMS= 0.61568E-02 Markov E=    -121.390705287040     t=      964.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15676 E=    -119.559673747762     steps=   90 RMS= 0.79046E-02 Markov E=    -121.390705287040     t=      964.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15677 E=    -119.838760536780     steps=  122 RMS= 0.55102E-02 Markov E=    -121.390705287040     t=      964.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15678 E=    -120.714919132517     steps=   83 RMS= 0.78076E-02 Markov E=    -121.390705287040     t=      964.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15679 E=    -121.390348414812     steps=   52 RMS= 0.75489E-02 Markov E=    -121.390705287040     t=      964.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15680 E=    -120.578687359705     steps=   80 RMS= 0.72252E-02 Markov E=    -121.390348414812     t=      964.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15681 E=    -119.557078141086     steps=  191 RMS= 0.56044E-02 Markov E=    -121.390348414812     t=      964.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15682 E=    -121.392127934166     steps=   74 RMS= 0.66900E-02 Markov E=    -121.390348414812     t=      964.5
guidesymopt> initial guidesym value for identity orientation=    -19.72181807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11810807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11628850     iterations=    10 aa     -1.51114         1.53944        0.237274    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42801400     iterations=    14 aa      1.81376         1.18338       -0.291400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42801400     iterations=     8 aa      1.09749         1.86169        0.241257    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42801400     iterations=    26 aa     0.996352         1.92436        0.304399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97614573     iterations=    20 aa      1.25013       -0.194451        0.996473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.52666190     iterations=     8 aa     -1.76284         1.78625       -0.602439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65402218     iterations=    11 aa    -0.854144         1.60444        -1.91863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07181656     iterations=     9 aa     0.154779         1.02284       -0.728480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12274412     iterations=    19 aa     -1.82154       -0.718667       -0.165419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72890755     iterations=     9 aa    -0.198355       -0.208275E-02     1.93599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72890755     iterations=    15 aa     0.352437E-01    0.184731        -1.59422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97614573     iterations=     8 aa     0.808458       -0.895503       -0.192934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65402218     iterations=    11 aa     -1.46237       -0.265902E-01   -0.218027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97163463     iterations=    14 aa    -0.647745       -0.173911        -1.70082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12574107     iterations=     7 aa     -1.74398         1.27329        0.273693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74646238     iterations=     6 aa     0.367359E-01   -0.496121E-01    -2.00412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88318781     iterations=     5 aa    -0.610165         1.49335        0.450109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65402218     iterations=    12 aa     0.960133         1.59736         1.28172    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.42801400     iterations=    11 aa    -0.754117       -0.645434       -0.223696    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.42801400     iterations=    17 aa      2.01166        -1.92271        -1.50240    
guidesymopt> BEST orientation guidesym value     -20.42801400     for aa      2.011659387        -1.922706602        -1.502404742     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3921279     RMS=    0.6690022008E-02
guidesymcheck> mean and sd:         0.4708990307        0.3413323261 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4937345376        0.3883910814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8310978331        2.0072881650       -3.6224596647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15683 E=    -120.242326805108     steps=   80 RMS= 0.63540E-02 Markov E=    -121.392127934166     t=      964.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15684 E=    -121.393800122760     steps=   85 RMS= 0.75224E-02 Markov E=    -121.392127934166     t=      964.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15685 E=    -120.524877972000     steps=   97 RMS= 0.77455E-02 Markov E=    -121.393800122760     t=      964.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15686 E=    -119.622641709068     steps=  106 RMS= 0.78596E-02 Markov E=    -121.393800122760     t=      964.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15687 E=    -120.084915185099     steps=  103 RMS= 0.73387E-02 Markov E=    -121.393800122760     t=      964.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15688 E=    -121.051144257765     steps=   72 RMS= 0.60109E-02 Markov E=    -121.393800122760     t=      964.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15689 E=    -119.478313263131     steps=   87 RMS= 0.47772E-02 Markov E=    -121.393800122760     t=      964.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15690 E=    -121.393192978844     steps=   63 RMS= 0.74608E-02 Markov E=    -121.393800122760     t=      964.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15691 E=    -121.389549606128     steps=  101 RMS= 0.77889E-02 Markov E=    -121.393192978844     t=      965.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15692 E=    -120.478719909914     steps=  136 RMS= 0.63125E-02 Markov E=    -121.389549606128     t=      965.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15693 E=    -119.600338404249     steps=  124 RMS= 0.74206E-02 Markov E=    -121.389549606128     t=      965.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15694 E=    -121.388798165669     steps=   58 RMS= 0.61084E-02 Markov E=    -121.389549606128     t=      965.2
guidesymopt> initial guidesym value for identity orientation=    -19.76320495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08958617    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87912244     iterations=    13 aa    -0.599833       -0.973584         1.02541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87912244     iterations=    16 aa      1.30043        -2.28251        -1.58337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86859083     iterations=    14 aa     -1.01749         1.76389         1.16573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87912244     iterations=     9 aa      2.11010       -0.126985       -0.619217    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.08958617     iterations=    16 aa      1.38180         2.66531         1.67571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07305820     iterations=    17 aa     -1.72625        -1.63819        -1.10098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78192451     iterations=     9 aa    -0.429790        -2.86216        0.385514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03908448     iterations=    17 aa     -2.01738        0.210006       -0.736220    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03908448     iterations=     7 aa    -0.739255         1.57225         2.57009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73105862     iterations=     7 aa     0.202360        -1.00077         2.60852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55016686     iterations=     9 aa    -0.388483         1.28079         1.30525    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78192451     iterations=    11 aa     -2.16264        -1.77693        0.662426E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75426576     iterations=    12 aa    -0.442476       -0.383614        0.254789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94091603     iterations=     7 aa    -0.256374         1.61302        0.257656    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.08958617     iterations=    14 aa     -1.04614        0.322301        0.860684    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70276323     iterations=     8 aa      1.01548       -0.844743       -0.768100    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.20385936     iterations=     7 aa      1.19551        0.454713         2.33381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87912244     iterations=    11 aa      2.06101       -0.808051       -0.977735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85408133     iterations=     8 aa     0.192125E-02    0.134763         2.88805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70276323     iterations=     7 aa     0.905737         1.32492         2.01696    
guidesymopt> BEST orientation guidesym value     -20.20385936     for aa      1.195507170        0.4547134184         2.333813967     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3887982     RMS=    0.6108421331E-02
guidesymcheck> mean and sd:         0.5147715274        0.3650484742 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4757949838        0.3275392679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7879926040        2.1471949149       -3.5271411209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15695 E=    -120.538244131108     steps=   85 RMS= 0.56652E-02 Markov E=    -121.388798165669     t=      965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15696 E=    -120.980769578335     steps=   72 RMS= 0.76342E-02 Markov E=    -121.388798165669     t=      965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15697 E=    -121.199380057540     steps=  101 RMS= 0.67100E-02 Markov E=    -121.388798165669     t=      965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15698 E=    -118.798312968814     steps=   82 RMS= 0.61187E-02 Markov E=    -121.388798165669     t=      965.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15699 E=    -121.387919807998     steps=   93 RMS= 0.66615E-02 Markov E=    -121.388798165669     t=      965.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15700 E=    -120.294099777245     steps=   82 RMS= 0.57064E-02 Markov E=    -121.387919807998     t=      965.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15701 E=    -120.653410395346     steps=  100 RMS= 0.74686E-02 Markov E=    -121.387919807998     t=      965.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15702 E=    -120.279395046012     steps=   70 RMS= 0.60572E-02 Markov E=    -121.387919807998     t=      965.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15703 E=    -120.158945082254     steps=   77 RMS= 0.72601E-02 Markov E=    -121.387919807998     t=      965.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15704 E=    -119.684052899251     steps=  107 RMS= 0.75078E-02 Markov E=    -121.387919807998     t=      965.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15705 E=    -121.390411398874     steps=   69 RMS= 0.74661E-02 Markov E=    -121.387919807998     t=      965.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15706 E=    -120.118108967881     steps=  115 RMS= 0.45679E-02 Markov E=    -121.390411398874     t=      965.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15707 E=    -120.199057705069     steps=   69 RMS= 0.57900E-02 Markov E=    -121.390411398874     t=      965.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15708 E=    -121.386531106305     steps=   65 RMS= 0.75634E-02 Markov E=    -121.390411398874     t=      965.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15709 E=    -120.436210247019     steps=   71 RMS= 0.77739E-02 Markov E=    -121.386531106305     t=      965.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15710 E=    -120.807905000876     steps=   69 RMS= 0.77340E-02 Markov E=    -121.386531106305     t=      966.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15711 E=    -119.515259950563     steps=   73 RMS= 0.74550E-02 Markov E=    -121.386531106305     t=      966.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15712 E=    -120.263281866933     steps=   86 RMS= 0.74760E-02 Markov E=    -121.386531106305     t=      966.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15713 E=    -120.214959583208     steps=  108 RMS= 0.63053E-02 Markov E=    -121.386531106305     t=      966.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15714 E=    -120.808188938055     steps=   95 RMS= 0.57789E-02 Markov E=    -121.386531106305     t=      966.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15715 E=    -120.459021819015     steps=   95 RMS= 0.67000E-02 Markov E=    -121.386531106305     t=      966.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15716 E=    -120.003478205363     steps=   99 RMS= 0.58487E-02 Markov E=    -121.386531106305     t=      966.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15717 E=    -121.386724436478     steps=   86 RMS= 0.71976E-02 Markov E=    -121.386531106305     t=      966.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15718 E=    -118.626465387186     steps=   62 RMS= 0.79170E-02 Markov E=    -121.386724436478     t=      966.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15719 E=    -121.002592805776     steps=   66 RMS= 0.64323E-02 Markov E=    -121.386724436478     t=      966.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15720 E=    -120.595257015859     steps=   65 RMS= 0.61144E-02 Markov E=    -121.386724436478     t=      966.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15721 E=    -120.532403560914     steps=   70 RMS= 0.75495E-02 Markov E=    -121.386724436478     t=      966.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15722 E=    -120.981224668236     steps=   89 RMS= 0.71367E-02 Markov E=    -121.386724436478     t=      966.5
guidesymopt> initial guidesym value for identity orientation=    -19.92556550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69278936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30339591     iterations=    19 aa     0.181310         1.28334        -1.93229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38480430     iterations=     8 aa    -0.866890E-02    -1.13002         1.27130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07947310     iterations=    13 aa     -1.71602        -1.56791        0.359655E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38480430     iterations=    11 aa     -1.24033        0.590408        -2.29790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08316720     iterations=    10 aa    -0.549327        0.845524        0.464197E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91918521     iterations=    10 aa    -0.435310         1.25263        0.902131E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06855970     iterations=     9 aa     0.467935        0.781075        0.506593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09990758     iterations=     8 aa      1.33242       -0.134537E-01    0.604504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13238887     iterations=     9 aa     0.820365        -1.32543        0.531994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97957442     iterations=     8 aa     -1.14828         1.01863         1.77898    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69278936     iterations=    11 aa     -2.39606       -0.452235         1.17230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23490670     iterations=    10 aa      1.80970        -1.34888        0.164523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83626469     iterations=     9 aa     0.763234         1.16533         2.12229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38480430     iterations=    16 aa      1.63221         1.32604       -0.211527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92722520     iterations=    10 aa     -2.40864       -0.535055E-02    0.265476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38480430     iterations=    17 aa    -0.117781         2.23050        0.892287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83301055     iterations=     8 aa      1.29007        -1.39295         2.06846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23490670     iterations=     9 aa     0.345472         1.02776        -2.02808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38480430     iterations=    10 aa      1.86740         1.01547       -0.431140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06855970     iterations=    14 aa    -0.196887        -2.35318        0.759247    
guidesymopt> BEST orientation guidesym value     -20.69278936     for aa    -0.1306148941        -1.082033033        -1.418548971     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9812247     RMS=    0.7136719523E-02
guidesymcheck> mean and sd:         0.4194005547        0.3127346578 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210915946        0.3155060676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5019250449        2.3624878258       -3.4370547422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15723 E=    -119.999087984099     steps=   84 RMS= 0.41349E-02 Markov E=    -120.981224668236     t=      966.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15724 E=    -120.798392948054     steps=   80 RMS= 0.58895E-02 Markov E=    -120.981224668236     t=      966.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15725 E=    -118.864689451661     steps=   89 RMS= 0.72315E-02 Markov E=    -120.981224668236     t=      966.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15726 E=    -120.554755494547     steps=   55 RMS= 0.77468E-02 Markov E=    -120.981224668236     t=      966.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15727 E=    -120.190565960976     steps=   73 RMS= 0.43570E-02 Markov E=    -120.981224668236     t=      966.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15728 E=    -120.289385108294     steps=   89 RMS= 0.48723E-02 Markov E=    -120.981224668236     t=      966.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15729 E=    -120.480166837233     steps=  115 RMS= 0.58843E-02 Markov E=    -120.981224668236     t=      966.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15730 E=    -120.693819308998     steps=   81 RMS= 0.56897E-02 Markov E=    -120.981224668236     t=      967.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15731 E=    -120.116904443364     steps=  110 RMS= 0.66764E-02 Markov E=    -120.981224668236     t=      967.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15732 E=    -120.432372696146     steps=  101 RMS= 0.72777E-02 Markov E=    -120.981224668236     t=      967.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15733 E=    -120.459346910998     steps=  127 RMS= 0.63450E-02 Markov E=    -120.981224668236     t=      967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15734 E=    -119.657645885826     steps=   93 RMS= 0.52156E-02 Markov E=    -120.981224668236     t=      967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15735 E=    -119.925979664507     steps=   74 RMS= 0.62801E-02 Markov E=    -120.981224668236     t=      967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15736 E=    -120.981107823236     steps=   56 RMS= 0.77752E-02 Markov E=    -120.981224668236     t=      967.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15737 E=    -119.737656988089     steps=   97 RMS= 0.63160E-02 Markov E=    -120.981107823236     t=      967.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15738 E=    -119.629611304973     steps=   85 RMS= 0.67213E-02 Markov E=    -120.981107823236     t=      967.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15739 E=    -120.796210666044     steps=   85 RMS= 0.78763E-02 Markov E=    -120.981107823236     t=      967.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15740 E=    -120.983583181324     steps=   67 RMS= 0.53458E-02 Markov E=    -120.981107823236     t=      967.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15741 E=    -119.651349072150     steps=  169 RMS= 0.70012E-02 Markov E=    -120.983583181324     t=      967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15742 E=    -120.072479750859     steps=   80 RMS= 0.65049E-02 Markov E=    -120.983583181324     t=      967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15743 E=    -120.978094152450     steps=   65 RMS= 0.75197E-02 Markov E=    -120.983583181324     t=      967.6
guidesymopt> initial guidesym value for identity orientation=    -20.11422005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17816297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06297481     iterations=    13 aa     -1.43122         2.35733        0.614601    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46917432     iterations=    18 aa     0.407137        -1.15111         1.91321    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82934781     iterations=    13 aa     0.718280       -0.681387        0.283950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07628713     iterations=    15 aa    -0.561288         1.27910         1.06237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46917432     iterations=    16 aa    -0.484686       -0.906016        0.427827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46917432     iterations=    26 aa      1.77647         1.18899       -0.301216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93984402     iterations=     6 aa     -1.40546        0.667147       -0.138240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40791389     iterations=    13 aa    -0.721438        0.774144       -0.354690    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82934781     iterations=    17 aa     -1.81062         1.21238        0.372637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07117166     iterations=     9 aa      1.87112       -0.520547         1.87461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20263239     iterations=    14 aa     -1.98037        0.508145        -1.01318    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40791389     iterations=    11 aa    -0.678415        0.817615       -0.458775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07117166     iterations=    10 aa     -1.85817       -0.629848        -1.91018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46917432     iterations=    12 aa    -0.270866        -1.01837        0.847653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33916969     iterations=    14 aa    -0.697856        0.727017         1.03481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46917432     iterations=    15 aa      1.65457         1.33971       -0.194407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33916969     iterations=    14 aa    -0.818940        0.637328         1.29763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91100706     iterations=     7 aa     -1.39477         1.53930        -2.22139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19804822     iterations=    10 aa    -0.990784       -0.337920       -0.429351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25024648     iterations=     9 aa     0.375580        0.918232        0.708411    
guidesymopt> BEST orientation guidesym value     -20.82934781     for aa     0.7182798889       -0.6813871637        0.2839495164     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9780942     RMS=    0.7519670184E-02
guidesymcheck> mean and sd:         0.4424359977        0.3708058439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6648714219        1.6648714219       -3.3783347763
guidesymcheck> mean and sd:         0.4319059323        0.3620839358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8184644274        2.4525015756       -3.4377666422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15744 E=    -119.510489131954     steps=  107 RMS= 0.42965E-02 Markov E=    -120.978094152450     t=      967.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15745 E=    -118.872678877398     steps=  117 RMS= 0.78817E-02 Markov E=    -120.978094152450     t=      967.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15746 E=    -120.563488501556     steps=  103 RMS= 0.58046E-02 Markov E=    -120.978094152450     t=      967.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15747 E=    -119.003356410007     steps=  123 RMS= 0.65041E-02 Markov E=    -120.978094152450     t=      968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15748 E=    -120.453689257864     steps=   74 RMS= 0.78784E-02 Markov E=    -120.978094152450     t=      968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15749 E=    -119.117940630179     steps=   78 RMS= 0.72110E-02 Markov E=    -120.978094152450     t=      968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15750 E=    -120.265392223863     steps=   70 RMS= 0.71499E-02 Markov E=    -120.978094152450     t=      968.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15751 E=    -120.381119000474     steps=  120 RMS= 0.78370E-02 Markov E=    -120.978094152450     t=      968.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15752 E=    -120.978098974323     steps=   66 RMS= 0.67298E-02 Markov E=    -120.978094152450     t=      968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15753 E=    -119.554707022062     steps=   60 RMS= 0.69342E-02 Markov E=    -120.978098974323     t=      968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15754 E=    -119.873982918187     steps=   82 RMS= 0.65082E-02 Markov E=    -120.978098974323     t=      968.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15755 E=    -119.893890188125     steps=  101 RMS= 0.65949E-02 Markov E=    -120.978098974323     t=      968.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15756 E=    -119.517531551015     steps=   99 RMS= 0.62542E-02 Markov E=    -120.978098974323     t=      968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15757 E=    -120.382856839415     steps=  107 RMS= 0.74978E-02 Markov E=    -120.978098974323     t=      968.4
guidesymopt> initial guidesym value for identity orientation=    -20.17211716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46415028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01167930     iterations=    10 aa    -0.945746        -1.01496        -2.57241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38180908     iterations=    11 aa      2.12307         1.18240       -0.127440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71679152     iterations=     7 aa      2.14822       -0.797615        0.460718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71679152     iterations=    12 aa     -1.03631       -0.391847         2.11605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25513648     iterations=     6 aa    -0.658373       -0.252867        -1.63449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71679152     iterations=    11 aa    -0.906183        0.228818         1.00868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61492651     iterations=     8 aa    -0.621635E-02    -1.16133         1.34160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15704495     iterations=     7 aa     0.820352E-01     2.87492        -1.16627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16177657     iterations=     9 aa     0.977729         1.26397         1.52330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48740607     iterations=    24 aa    -0.570703         1.03063         2.62681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40759389     iterations=     9 aa     -1.21902        -1.66555        0.622649    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01167930     iterations=     9 aa     0.274555       -0.972343       -0.772017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43032340     iterations=    12 aa     0.838054        0.802149        -1.79123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48740607     iterations=    18 aa      1.69168        -2.30522         1.26897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95633421     iterations=    11 aa     0.578105         2.09896         1.54064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48740607     iterations=    19 aa      2.31941        -1.96998         1.31898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48740607     iterations=     7 aa    -0.842569        -2.21983        0.558493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40759389     iterations=    18 aa     0.561512        -2.40661         1.53735    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01167930     iterations=    12 aa     0.988645E-01     2.28332       -0.824432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48740607     iterations=    28 aa     -2.07052         1.76986        -1.18143    
guidesymopt> BEST orientation guidesym value     -21.01167930     for aa     0.9886448002E-01     2.283318381       -0.8244320170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3828568     RMS=    0.7497787411E-02
guidesymcheck> mean and sd:         0.4074331753        0.3121857408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5885434659        1.5885434659       -3.4808950527
guidesymcheck> mean and sd:         0.4179610372        0.3201892650 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3881363411        2.1676746394       -3.4482137620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15758 E=    -119.271191452635     steps=   58 RMS= 0.60915E-02 Markov E=    -120.382856839415     t=      968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15759 E=    -120.381383229954     steps=   70 RMS= 0.63198E-02 Markov E=    -120.382856839415     t=      968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15760 E=    -118.944696042295     steps=   54 RMS= 0.63453E-02 Markov E=    -120.381383229954     t=      968.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15761 E=    -118.657090979359     steps=  106 RMS= 0.76106E-02 Markov E=    -120.381383229954     t=      968.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15762 E=    -118.811730337477     steps=  100 RMS= 0.70813E-02 Markov E=    -120.381383229954     t=      968.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15763 E=    -120.529421614334     steps=  177 RMS= 0.74308E-02 Markov E=    -120.381383229954     t=      968.8
guidesymopt> initial guidesym value for identity orientation=    -20.52013390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60489111    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58694712     iterations=     7 aa    -0.147761         2.09388        -1.46721    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10242917     iterations=    11 aa      1.22882        -1.82789       -0.133119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93271226     iterations=    13 aa     0.845820         2.21920        -1.12589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76036385     iterations=    10 aa      1.90339        0.966225       -0.441303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76036385     iterations=    15 aa      1.59406         1.37759       -0.152721    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10242917     iterations=    12 aa    -0.238723        -2.33898       -0.869466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80591034     iterations=    13 aa     0.296323       -0.894280        -1.22695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83986280     iterations=    10 aa      1.02831       -0.359333        -1.94963    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10242917     iterations=    12 aa    -0.778717        0.546512        0.458558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10893870     iterations=     9 aa    -0.638493       -0.328411        0.767574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83986280     iterations=    12 aa     0.973302        0.529177E-01    -1.24193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10893870     iterations=     8 aa     0.585476E-01     2.89138         1.05025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83986280     iterations=    14 aa     -1.35327        -1.78866        0.215537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80591034     iterations=    13 aa     -2.35934       -0.335930        0.749920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83986280     iterations=    12 aa     -1.72556        -1.41958       -0.395656E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93271226     iterations=     8 aa     0.434543         2.25384       -0.956588    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10242917     iterations=     8 aa     0.976183        -1.98704       -0.283534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80591034     iterations=    10 aa    -0.643898         2.28461       -0.722496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93271226     iterations=     8 aa      1.23647        0.609250         2.43030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58694712     iterations=    10 aa      1.35971       -0.629084E-01    0.614667    
guidesymopt> BEST orientation guidesym value     -21.10242917     for aa      1.228823782        -1.827888755       -0.1331192188     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5294216     RMS=    0.7430752846E-02
guidesymcheck> mean and sd:         0.4643364154        0.3650897398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8051146507        1.8051146507       -3.6481278385
guidesymcheck> mean and sd:         0.4270286476        0.3040117558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15764 E=    -120.118057807347     steps=  123 RMS= 0.69747E-02 Markov E=    -120.529421614334     t=      968.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15765 E=    -119.459440251717     steps=  110 RMS= 0.54589E-02 Markov E=    -120.529421614334     t=      969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15766 E=    -119.600702558322     steps=  101 RMS= 0.57296E-02 Markov E=    -120.529421614334     t=      969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15767 E=    -120.429452570034     steps=   97 RMS= 0.79182E-02 Markov E=    -120.529421614334     t=      969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15768 E=    -119.675852650907     steps=   96 RMS= 0.53477E-02 Markov E=    -120.529421614334     t=      969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15769 E=    -118.767528243592     steps=   93 RMS= 0.62990E-02 Markov E=    -120.529421614334     t=      969.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15770 E=    -119.321894016242     steps=   98 RMS= 0.57530E-02 Markov E=    -120.529421614334     t=      969.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15771 E=    -120.482073243163     steps=  114 RMS= 0.70471E-02 Markov E=    -120.529421614334     t=      969.3
guidesymopt> initial guidesym value for identity orientation=    -20.22635147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52668018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35533427     iterations=     8 aa     -2.29958        -1.87027        0.798623E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64957712     iterations=    10 aa    -0.924048       -0.223740        -1.01177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37981462     iterations=    16 aa     0.335406        -1.64446         2.15956    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73835995     iterations=     7 aa     -1.22486        -2.25109        -1.18812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73835995     iterations=     9 aa     0.670498E-02    -2.33417       -0.751589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64957712     iterations=    16 aa      2.35814        0.918352E-01   -0.778835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64957712     iterations=    11 aa     0.938838         2.05969        0.388926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64957712     iterations=    12 aa      1.82459         1.30038       -0.177879    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73835995     iterations=     7 aa    -0.891345        0.346734        0.908139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37981462     iterations=     7 aa    -0.782324         2.26720         1.78956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44961221     iterations=     7 aa      1.23706         1.01769         2.37398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64957712     iterations=    15 aa    -0.937790       -0.191027        -1.07924    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73835995     iterations=    11 aa     -1.09458       -0.322232         2.09782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64957712     iterations=     8 aa      1.82011        -2.27299        -1.41095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52668018     iterations=    11 aa     -1.11499       -0.820649        -2.91154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08192167     iterations=    17 aa     -1.30954         2.45083        0.777275    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73835995     iterations=    14 aa    -0.869877        0.382514        0.828296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96151397     iterations=    11 aa     -1.03163         1.02758        -1.55223    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73835995     iterations=    13 aa     -1.09993       -0.410664         2.22216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48762255     iterations=    12 aa      1.23352        0.957695         1.64954    
guidesymopt> BEST orientation guidesym value     -20.73835995     for aa     0.6704979802E-02    -2.334174999       -0.7515886266     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4820732     RMS=    0.7047060545E-02
guidesymcheck> mean and sd:         0.4546613829        0.3066032292 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.3914545178        1.3914545178       -3.7714416951
guidesymcheck> mean and sd:         0.4530126314        0.3167226779 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15772 E=    -119.434024502572     steps=   88 RMS= 0.79771E-02 Markov E=    -120.482073243163     t=      969.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15773 E=    -120.536381010749     steps=   82 RMS= 0.72690E-02 Markov E=    -120.482073243163     t=      969.4
guidesymopt> initial guidesym value for identity orientation=    -20.20749091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39940488    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39940488     iterations=    15 aa     0.414552        0.945020        0.716197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23073884     iterations=     6 aa    -0.251166        -1.43315         1.58090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12022186     iterations=     8 aa     -1.20314         1.01576       -0.276287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24222358     iterations=    13 aa     -2.36770        0.899637        -2.24582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38086850     iterations=    17 aa     -1.81929       -0.795151         1.07748    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61450416     iterations=    11 aa      1.29400         1.80894        0.172030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08690535     iterations=     7 aa      1.69132         1.93912         1.36205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01521537     iterations=    11 aa     -2.34869        0.429151E-01   -0.363860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08315888     iterations=    10 aa     0.769290E-01   -0.398059         2.56467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39940488     iterations=    17 aa     0.250033        -2.31714         1.01687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11606685     iterations=     9 aa      2.07036         1.71485         1.05035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24222358     iterations=    10 aa      1.17769         1.02968        -1.07964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24222358     iterations=    15 aa     0.317323        -1.67461        0.552829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49526945     iterations=    14 aa     -2.15534        0.339161        0.435683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57547287     iterations=    15 aa      1.07207        0.341179         2.24184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05071273     iterations=     9 aa    -0.317217        -1.58868        -1.23656    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.61450416     iterations=    17 aa      1.08052       -0.955802         2.89700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57547287     iterations=    10 aa     0.822252         2.34688       -0.983729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39940488     iterations=    11 aa     -1.91508       -0.984383       -0.339458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08315888     iterations=     8 aa    -0.280971        0.280668        -2.47895    
guidesymopt> BEST orientation guidesym value     -20.61450416     for aa      1.294002803         1.808943315        0.1720298035     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5363810     RMS=    0.7268993646E-02
guidesymcheck> mean and sd:         0.4987462220        0.3938977475 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6911861901        1.6911861901       -3.2800056753
      34        1.9330981463        1.9330981463       -2.7998355764
guidesymcheck> suggest replacing atom       34 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15774 E=     -120.0125383443 steps=   57 RMS= 0.76796E-02                               t=      969.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15775 E=     -119.8001044275 steps=   64 RMS= 0.70768E-02                               t=      969.5
guidesymcheck> mean and sd:         0.4806240900        0.3468328123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6768819191        1.8828365773       -3.5319546851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15776 E=    -119.204804260697     steps=  107 RMS= 0.74151E-02 Markov E=    -120.536381010749     t=      969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15777 E=    -120.169888192787     steps=  104 RMS= 0.61321E-02 Markov E=    -120.536381010749     t=      969.7
guidesymopt> initial guidesym value for identity orientation=    -20.24386982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43069949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06957018     iterations=     7 aa     0.876443        -1.09539         1.42777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08855677     iterations=    15 aa      1.61292        -1.58772        -1.62181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15344011     iterations=     5 aa     -1.48240         1.01854         1.85900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39172174     iterations=    11 aa    -0.762994         1.47954        0.759586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06957018     iterations=    14 aa     0.570712         1.79554       -0.197304    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73431964     iterations=    20 aa     0.243771        -1.07778         1.93445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24623967     iterations=     8 aa      1.65356        -2.23052         1.40654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00937490     iterations=    16 aa     0.537244        0.550823         2.37109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30790711     iterations=    22 aa    -0.224519E-01    0.467248E-01     1.71181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13428938     iterations=     8 aa      1.51555        0.405585        0.731073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30790711     iterations=    14 aa      1.14017         2.97637       -0.308292E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15344011     iterations=    11 aa     -1.38038        -1.12002       -0.985909    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28706987     iterations=     8 aa     -2.40030         1.47881        -1.08556    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13746729     iterations=    13 aa     0.858777        -1.31896        0.322709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07186282     iterations=     6 aa     0.284329         1.06578        -1.04476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56617493     iterations=    12 aa      2.16734         1.55831         1.37738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36664998     iterations=     8 aa     0.105733        -1.70659       -0.871440E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20592699     iterations=    24 aa      1.60321        0.326027        0.295229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13428938     iterations=    15 aa      1.51287        0.424840        0.750311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02087294     iterations=     8 aa     -2.41091        0.395063        -1.62920    
guidesymopt> BEST orientation guidesym value     -20.73431964     for aa     0.2437713195        -1.077784925         1.934448394     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1698882     RMS=    0.6132076010E-02
guidesymcheck> mean and sd:         0.4720539226        0.3776506309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.9519383681        1.9519383681       -3.5478962139
guidesymcheck> mean and sd:         0.4610659201        0.3627541215 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.5537302995        1.7265187410       -3.4269504206
      38        1.6066787811        2.4410238847       -3.3768318235
guidesymcheck> suggest replacing atom       38 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15778 E=     -119.7228955697 steps=   95 RMS= 0.69850E-02                               t=      969.8
guidesymcheck> suggest replacing atom       47 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15779 E=     -119.3110639461 steps=   90 RMS= 0.56364E-02                               t=      969.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15780 E=    -119.026064924958     steps=  124 RMS= 0.72168E-02 Markov E=    -120.169888192787     t=      969.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15781 E=    -120.189014566824     steps=   61 RMS= 0.76399E-02 Markov E=    -120.169888192787     t=      969.9
guidesymopt> initial guidesym value for identity orientation=    -20.31727259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34819091    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43598469     iterations=    13 aa      1.52523        -1.05110         1.25687    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96272372     iterations=    13 aa    -0.542121        -1.61636        0.873590    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31295158     iterations=    12 aa     -2.42160       -0.478203         1.26755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84755475     iterations=    11 aa      2.38467        -1.12245        0.541146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98098266     iterations=     9 aa     -1.35938         2.31062         1.31453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10188349     iterations=    10 aa    -0.775484        -2.08687        0.991314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96272372     iterations=    13 aa     -1.56673         1.48105        -2.01039    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98098266     iterations=    12 aa    -0.976897       -0.907660E-01    -1.13608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30515812     iterations=    16 aa    -0.190424        0.857988         1.72443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78888677     iterations=    13 aa    -0.557701         2.84213        -1.24654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43598469     iterations=     8 aa     -1.83035        0.321329         1.99033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39931342     iterations=    18 aa     0.702124       -0.849040       -0.541165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24472194     iterations=     9 aa     0.402059        0.976971        0.525321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23198482     iterations=     9 aa      1.34147       -0.211848        0.437811    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98098266     iterations=     9 aa    -0.720821         2.42314         1.15050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39931342     iterations=    12 aa     0.151949E-01    -1.26289        -1.73704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43598469     iterations=    13 aa     -2.20665       -0.449539        -2.01058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27716725     iterations=    10 aa     -1.20023        -1.86282        0.346459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40514619     iterations=     6 aa    -0.227433        0.962639        -1.00970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78888677     iterations=    12 aa     -2.32356        0.418116       -0.383029    
guidesymopt> BEST orientation guidesym value     -20.98098266     for aa    -0.9768974117       -0.9076601289E-01    -1.136081987     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1890146     RMS=    0.7639945156E-02
guidesymcheck> mean and sd:         0.4375489046        0.3845165476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.4054697214        2.4054697214       -3.5165942820
guidesymcheck> mean and sd:         0.4244374183        0.3671291898 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.8693180025        2.9488507705       -3.3835344270
      47        1.8865474945        1.9388287707       -3.4356242204
guidesymcheck> suggest replacing atom       47 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15782 E=     -119.4323183046 steps=   80 RMS= 0.70979E-02                               t=      970.0
guidesymcheck> suggest replacing atom       38 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15783 E=     -119.7174738025 steps=   68 RMS= 0.65300E-02                               t=      970.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15784 E=    -119.033016935747     steps=   91 RMS= 0.60223E-02 Markov E=    -120.189014566824     t=      970.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15785 E=    -120.251181755420     steps=   82 RMS= 0.73169E-02 Markov E=    -120.189014566824     t=      970.1
guidesymopt> initial guidesym value for identity orientation=    -20.07219368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20065904    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73769062     iterations=     7 aa      2.39543       -0.202435       -0.780701    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73769062     iterations=    11 aa     0.327743E-01     2.44020        0.867579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93937994     iterations=    12 aa      1.35566        0.703880E-01    0.586710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13826208     iterations=    11 aa    -0.980570       -0.864590        -1.05716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82385518     iterations=     9 aa     0.775634        0.239043        -1.09204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76752958     iterations=     9 aa    -0.407048        -2.21772         1.51354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83344268     iterations=    10 aa     0.118878       -0.467258         1.41508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93937994     iterations=    17 aa      1.26047       -0.437108       -0.652320E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78908864     iterations=    13 aa      1.86607       -0.381943       -0.203461E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76752958     iterations=    15 aa     0.455896         1.41378         1.81001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70032426     iterations=     9 aa    -0.335666        0.619197         2.32691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88881321     iterations=    13 aa     0.557926        -2.48283         1.47371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99875688     iterations=     6 aa      1.96455        0.437095        -2.27917    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73769062     iterations=    15 aa    -0.534159         2.48650         1.05177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20487188     iterations=     9 aa     -1.90544        -1.70689         1.47657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54853093     iterations=     6 aa      1.58599       -0.788451        -1.82236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20065904     iterations=    12 aa     -2.60692         1.52051       -0.590346E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73769062     iterations=     9 aa      2.38431       -0.699209E-01   -0.729776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99157020     iterations=     8 aa    -0.704157E-01    0.223723       -0.324315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66369476     iterations=    13 aa     -1.41074        -1.63498        -1.78835    
guidesymopt> BEST orientation guidesym value     -20.73769062     for aa      2.395427362       -0.2024347731       -0.7807009846     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2511818     RMS=    0.7316919867E-02
guidesymcheck> mean and sd:         0.4165953021        0.3679033300 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.7901601096        1.7901601096       -3.4553042449
      47        1.9455332490        1.9455332490       -3.4773038460
guidesymcheck> suggest replacing atom       47 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15786 E=     -119.1893997591 steps=  108 RMS= 0.63637E-02                               t=      970.2
guidesymcheck> suggest replacing atom       43 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15787 E=     -120.2953362781 steps=   78 RMS= 0.48600E-02                               t=      970.3
guidesymcheck> mean and sd:         0.4455967357        0.4036919516 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.7901601096        1.8552066633       -3.3936778165
      38        1.8094658642        2.9555013343       -3.4476362878
guidesymcheck> suggest replacing atom       38 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15788 E=     -119.3750928332 steps=   61 RMS= 0.56750E-02                               t=      970.3
guidesymcheck> suggest replacing atom       24 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15789 E=     -119.3222171206 steps=   75 RMS= 0.73795E-02                               t=      970.3
guidesymcheck> new minimum improves the energy from     -120.2511818     to     -120.2953363    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15790 E=    -120.385059419527     steps=  127 RMS= 0.59665E-02 Markov E=    -120.295336278092     t=      970.4
guidesymopt> initial guidesym value for identity orientation=    -19.85926846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31041481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95096038     iterations=     9 aa      1.96778         2.43453       -0.203350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92009077     iterations=    11 aa     -1.10987        -2.38967        0.317431    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41990656     iterations=    28 aa     -3.48662       -0.342149E-01    -1.67160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29076202     iterations=    27 aa      1.80281       -0.686628         1.76826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35979671     iterations=    11 aa     -2.28710        0.790771        0.731987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83476369     iterations=     8 aa     0.148497        0.315217        -1.98980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78660551     iterations=    29 aa    -0.104650        0.951087        -2.49977    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41990656     iterations=    13 aa      1.97028         1.77426         1.69114    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62163870     iterations=     8 aa    -0.800743       -0.419439       -0.347850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28534239     iterations=    18 aa     -2.17700       -0.562747       -0.868665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41990656     iterations=    18 aa      2.22531        0.613821         1.31871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95526182     iterations=     8 aa     0.903565E-01    -3.14687       -0.231131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97262087     iterations=    10 aa    -0.992602E-01   -0.284306         1.26179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95096038     iterations=    15 aa      1.95608        -2.61812        0.450206E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28534239     iterations=    19 aa     -2.12683       -0.671100       -0.812184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91307668     iterations=     6 aa     0.935754       -0.913026        -2.13296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28534239     iterations=    13 aa     -1.12410        0.912832         2.55117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86386853     iterations=    13 aa     0.451536         1.43851         2.25140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41990656     iterations=    13 aa      1.03524         1.19730        -2.46130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91635637     iterations=    10 aa     0.670563E-01    0.799706         1.26505    
guidesymopt> BEST orientation guidesym value     -20.62163870     for aa    -0.8007428140       -0.4194385459       -0.3478496315     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3850594     RMS=    0.5966548804E-02
guidesymcheck> mean and sd:         0.4510140412        0.3287298229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5393354997        1.5393354997       -2.9468115975
guidesymcheck> mean and sd:         0.4705583255        0.3592567929 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15791 E=    -120.215556096591     steps=   71 RMS= 0.68811E-02 Markov E=    -120.385059419527     t=      970.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15792 E=    -120.226663226220     steps=   98 RMS= 0.62114E-02 Markov E=    -120.385059419527     t=      970.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15793 E=    -119.659385702116     steps=   81 RMS= 0.72993E-02 Markov E=    -120.385059419527     t=      970.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15794 E=    -118.386813463211     steps=  128 RMS= 0.61620E-02 Markov E=    -120.385059419527     t=      970.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15795 E=    -120.414034559358     steps=   67 RMS= 0.78516E-02 Markov E=    -120.385059419527     t=      970.7
guidesymopt> initial guidesym value for identity orientation=    -20.02857279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11557837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21609157     iterations=    11 aa     -1.19389         1.75189        -1.65841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47725197     iterations=    15 aa     0.854087E-01     1.26922        -1.43685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37818333     iterations=    12 aa    -0.245019        0.832710        -1.19329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29920556     iterations=    10 aa    -0.875730        -1.17504        -2.62433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37818333     iterations=    10 aa    -0.233923        0.838558        -1.21969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92443973     iterations=     6 aa     0.559763        0.412166E-01     2.55090    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47725197     iterations=    11 aa    -0.738067        0.879457       -0.941776E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33205498     iterations=    20 aa      2.08231        -1.38378        -1.60100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63651228     iterations=     7 aa     -1.66374       -0.216899         1.08510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33205498     iterations=    10 aa      1.96455        0.604867       -0.669781    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47725197     iterations=    10 aa     -1.27703        -2.05998        -1.51208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29920556     iterations=    12 aa     0.436831       -0.948640       -0.766718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28370423     iterations=    25 aa     -2.07210       -0.417504        -2.01497    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29306917     iterations=    11 aa     0.651635       -0.545790        0.660990    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83574920     iterations=    10 aa    -0.146013         2.45019        0.963221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11557837     iterations=    13 aa     0.756159E-01   -0.915477E-01    0.669035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92443973     iterations=     8 aa     0.986654E-01   -0.406818       -0.209756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92443973     iterations=     9 aa     0.281478       -0.321915        0.737106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95842813     iterations=    15 aa      1.81968        -1.07849        0.847362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29306917     iterations=    15 aa     0.565117         2.36762       -0.739522    
guidesymopt> BEST orientation guidesym value     -20.83574920     for aa    -0.1460133095         2.450194001        0.9632211787     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4140346     RMS=    0.7851593898E-02
guidesymcheck> mean and sd:         0.4233673537        0.3394081248 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5255089812        1.5255089812       -2.9433984785
guidesymcheck> mean and sd:         0.4085521015        0.3073555212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.3803120102        2.9058209914       -2.9433984785
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15796 E=    -120.596133031036     steps=   85 RMS= 0.72474E-02 Markov E=    -120.414034559358     t=      970.8
guidesymopt> initial guidesym value for identity orientation=    -19.94308395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73394556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98589503     iterations=    11 aa     -2.40442       -0.601065       -0.498329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27135910     iterations=    14 aa     0.734873         2.35242        -1.29392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33152427     iterations=     9 aa     0.906988        0.961454        -2.96122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97153954     iterations=    12 aa     0.224485        0.457088        0.670521E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15577733     iterations=     7 aa     -1.34455         1.27755        -1.05274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25498947     iterations=    12 aa      1.78974       -0.809119         1.52232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99216043     iterations=    15 aa      1.44125        -1.60972         1.64088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04514570     iterations=    14 aa     0.165660E-01    0.167920         1.10725    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73394556     iterations=     7 aa      2.33112       -0.783552       -0.980346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36626026     iterations=    16 aa      2.14566       -0.571410E-01     1.02012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25498947     iterations=     9 aa    -0.937044        -1.51724       -0.939485    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73394556     iterations=    24 aa     0.972504        -2.96064        -1.42131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47500812     iterations=     8 aa     -2.31531        0.953473        -1.41177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95507612     iterations=    17 aa     -1.19610       -0.166080E-01    0.285519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11099179     iterations=    10 aa    -0.616462E-01    -1.22636        0.893291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89090990     iterations=    12 aa    -0.906169        -2.37904         1.31004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36626026     iterations=    12 aa     -1.30723       -0.777286E-01     1.57936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25498947     iterations=    13 aa    -0.858615         1.24014        0.849147    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73394556     iterations=     7 aa      1.89386         1.20423       -0.889154E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33152427     iterations=    10 aa     0.789619        -2.22869       -0.532214    
guidesymopt> BEST orientation guidesym value     -20.73394556     for aa      2.331120742       -0.7835516574       -0.9803463343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5961330     RMS=    0.7247359073E-02
guidesymcheck> mean and sd:         0.4348686987        0.2996051118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4249952735        0.2954634992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5988658658        2.9097885941       -3.3086744748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15797 E=    -120.525358934850     steps=   79 RMS= 0.53497E-02 Markov E=    -120.596133031036     t=      970.9
guidesymopt> initial guidesym value for identity orientation=    -19.69077898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72205723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74812310     iterations=    21 aa      1.93543        -1.29071         1.36203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85747213     iterations=     8 aa     0.772077E-01   -0.120732       -0.672345E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32272951     iterations=    13 aa     -2.49609        -1.14882         1.14114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32272951     iterations=    17 aa     0.240264       -0.783389       -0.656979    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72205723     iterations=    11 aa      2.26368        0.432499       -0.519291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19494793     iterations=    13 aa    -0.279006        -2.10468        0.523553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81189705     iterations=     9 aa     0.610275        0.417298       -0.704936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02048895     iterations=     7 aa     0.524823        -1.69130        -1.93348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74812310     iterations=     9 aa      1.60667       -0.103753        -2.49592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97353033     iterations=    12 aa    -0.121055         1.64134       -0.156970E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32272951     iterations=    11 aa     -2.48881        0.185501        0.797612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68423975     iterations=     8 aa     -1.60636        -2.13498        0.138333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98080261     iterations=    11 aa     -1.86392        0.805447         1.66028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81517243     iterations=    18 aa     -1.76152       -0.273989E-01    -2.42205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21613230     iterations=     7 aa     -1.27658       -0.189140         1.67698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19494793     iterations=     9 aa    -0.819118         1.06827         2.15254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98080261     iterations=    12 aa      1.29000         1.29690        -1.13103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19494793     iterations=    16 aa     0.850355        0.667351       -0.614247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66244771     iterations=     7 aa     -1.91178         1.19605       -0.579657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96269671     iterations=    14 aa     -1.36359       -0.120001        -1.64221    
guidesymopt> BEST orientation guidesym value     -20.72205723     for aa      1.812890098         1.334749056       -0.4908165046E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5253589     RMS=    0.5349683255E-02
guidesymcheck> mean and sd:         0.4461391732        0.3979211806 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        2.0965807096        2.0965807096       -3.2857057241
      47        2.1937062577        2.1937062577       -3.2542887160
guidesymcheck> suggest replacing atom       47 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15798 E=     -119.8136059243 steps=   49 RMS= 0.54185E-02                               t=      970.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15799 E=     -119.9758750298 steps=  156 RMS= 0.78052E-02                               t=      971.0
guidesymcheck> mean and sd:         0.4293582240        0.3326917590 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.5177237094        3.7114299671       -3.3122876515
      38        1.5849961302        3.6815768398       -2.5596717682
guidesymcheck> suggest replacing atom       38 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15800 E=     -120.0173870371 steps=   70 RMS= 0.76005E-02                               t=      971.1
guidesymcheck> suggest replacing atom       47 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15801 E=     -119.2962859958 steps=   60 RMS= 0.76714E-02                               t=      971.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15802 E=    -119.116134747582     steps=  109 RMS= 0.73701E-02 Markov E=    -120.525358934850     t=      971.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15803 E=    -120.336755064252     steps=  108 RMS= 0.66475E-02 Markov E=    -120.525358934850     t=      971.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15804 E=    -120.657367549292     steps=  163 RMS= 0.77435E-02 Markov E=    -120.525358934850     t=      971.3
guidesymopt> initial guidesym value for identity orientation=    -19.66769558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70397658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54254931     iterations=    12 aa     -1.02803        0.134249        0.999859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07123369     iterations=     8 aa     0.251262         2.25646         1.29958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08939221     iterations=    14 aa      1.21466       -0.875792         1.71615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88968303     iterations=    13 aa     0.109869         1.67603       -0.787717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39818318     iterations=     9 aa      1.01252        0.660890         1.79155    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70397658     iterations=    25 aa    -0.612220         2.28556       -0.395971    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16435656     iterations=    12 aa    -0.513931        -2.22151        -2.26988    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86300305     iterations=    28 aa      2.30630        0.234530       -0.578080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70397658     iterations=     9 aa    -0.973808         2.13134       -0.233072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39818318     iterations=     9 aa     0.529511       -0.967068        -1.17456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88968303     iterations=    11 aa      1.84544        0.974539E-01     1.79102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54254931     iterations=    19 aa     -2.29341        -1.86401        -1.55854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82786211     iterations=     8 aa     -2.00307       -0.781535       -0.642428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31317814     iterations=    10 aa     -1.70054        0.477560       -0.347083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70397658     iterations=    11 aa    -0.228435         2.39027       -0.553314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16435656     iterations=     6 aa    -0.808678        -1.83689         1.95502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88260896     iterations=    11 aa      1.33950        -1.14891       -0.471938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07123369     iterations=     7 aa      1.68106        -1.58253        -1.36591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54254931     iterations=    13 aa     0.308947         1.18400        -2.06996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31317814     iterations=     8 aa     -1.34480         1.31560        -1.05452    
guidesymopt> BEST orientation guidesym value     -20.86300305     for aa      2.306297362        0.2345297935       -0.5780801814     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6573675     RMS=    0.7743492255E-02
guidesymcheck> mean and sd:         0.4382087985        0.3952008023 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      47        1.6685669267        1.6685669267       -3.0616269467
      38        1.8219767911        1.8219767911       -3.9272721895
      32        2.0415091040        2.0415091040       -3.1574251820
guidesymcheck> suggest replacing atom       32 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15805 E=     -120.4485781709 steps=   87 RMS= 0.79181E-02                               t=      971.4
guidesymcheck> suggest replacing atom       47 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15806 E=     -119.4916698963 steps=   59 RMS= 0.77045E-02                               t=      971.4
guidesymcheck> mean and sd:         0.4620521712        0.4452162283 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.9994868495        4.0409959535       -2.6616496418
      54        2.0446307671        2.9465643559       -2.4097446709
guidesymcheck> suggest replacing atom       54 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15807 E=     -119.9278595602 steps=   48 RMS= 0.65786E-02                               t=      971.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15808 E=     -120.1319718914 steps=   66 RMS= 0.51092E-02                               t=      971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15809 E=    -119.473007884063     steps=   93 RMS= 0.79335E-02 Markov E=    -120.657367549292     t=      971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15810 E=    -119.647780943954     steps=  118 RMS= 0.64463E-02 Markov E=    -120.657367549292     t=      971.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15811 E=    -118.721406668382     steps=  118 RMS= 0.71638E-02 Markov E=    -120.657367549292     t=      971.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15812 E=    -120.593172763227     steps=   60 RMS= 0.57844E-02 Markov E=    -120.657367549292     t=      971.7
guidesymopt> initial guidesym value for identity orientation=    -19.74473617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69197352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00684056     iterations=    16 aa     0.940181         1.27787         1.11022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86503819     iterations=     9 aa     -2.59013        0.966883       -0.555608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60937716     iterations=    23 aa      2.30356        0.571450        0.977039    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69197352     iterations=    14 aa     0.838653       -0.197851         1.23601    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69197352     iterations=    10 aa     0.915775        0.578779E-02     1.67914    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69197352     iterations=    12 aa     0.460141       -0.660083       -0.140981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42817611     iterations=    20 aa     0.918204         2.52112        -1.49950    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93643051     iterations=    13 aa    -0.342154       -0.866558        0.986697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12973023     iterations=    13 aa     -1.20101        0.982568E-01   -0.816953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34473188     iterations=     9 aa     -1.24331        -1.50678         1.28376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80955692     iterations=    12 aa     0.141479         1.09897        0.944418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69197352     iterations=    19 aa     0.969885        0.639543         2.71911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15685600     iterations=     6 aa    -0.405350         1.85824        -1.76040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69197352     iterations=    26 aa     0.120908       -0.833657        -1.01760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06394936     iterations=     7 aa      1.16006        -2.41337        -1.16160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60937716     iterations=    23 aa      2.21694       -0.332428        0.578997    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93643051     iterations=    15 aa    -0.661449       -0.597977        0.131554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80955692     iterations=    10 aa     -2.19540       -0.326616       -0.908152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34473188     iterations=     8 aa     -1.55358       -0.978388        0.852854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09708460     iterations=     9 aa      1.57049         1.33397         1.16626    
guidesymopt> BEST orientation guidesym value     -20.93643051     for aa    -0.6614489768       -0.5979766455        0.1315538720     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5931728     RMS=    0.5784356400E-02
guidesymcheck> mean and sd:         0.4479639331        0.4403851781 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      12        1.7747864672        1.7747864672       -3.5652430997
      38        1.8224952436        1.8224952436       -3.9132723011
      32        1.8270766645        1.8270766645       -3.0326065672
      54        2.0807507451        2.0807507451       -2.6169755887
guidesymcheck> suggest replacing atom       54 with missing image for atom       12
guidesymcheck> suggest replacing atom       32 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15813 E=     -119.9100655308 steps=   67 RMS= 0.66883E-02                               t=      971.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       54
guidesymcheck> suggest replacing atom       38 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15814 E=     -119.7934064880 steps=   77 RMS= 0.63383E-02                               t=      971.8
guidesymcheck> mean and sd:         0.4367033450        0.3892821029 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.8359061217        3.6629827862       -2.8091411794
      38        1.9419648153        3.7644600589       -2.4331849028
guidesymcheck> suggest replacing atom       38 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15815 E=     -120.5055264791 steps=   89 RMS= 0.68667E-02                               t=      971.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15816 E=     -120.3707311031 steps=   48 RMS= 0.63355E-02                               t=      971.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15817 E=    -120.893496803538     steps=  110 RMS= 0.48762E-02 Markov E=    -120.593172763227     t=      971.9
guidesymopt> initial guidesym value for identity orientation=    -19.60780905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70370214    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77159614     iterations=    14 aa      1.95858        -1.09960        0.134694    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78930846     iterations=    15 aa     0.921744        0.677009       -0.562978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99068910     iterations=     6 aa      1.61916       -0.849454E-01    -1.23951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63547053     iterations=    15 aa    -0.112369         1.59687        0.112933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70370214     iterations=    16 aa      1.51623         2.47219        -1.43902    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70370214     iterations=    13 aa     -2.06905        -1.31455         1.03510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70370214     iterations=     7 aa     0.450496       -0.883081        -1.21234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54621530     iterations=    23 aa      2.40058        0.187266       -0.773370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70370214     iterations=    14 aa    -0.979879         2.10837       -0.741405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14090915     iterations=    14 aa      2.10157        0.171960         2.04173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77159614     iterations=     9 aa      2.16242       -0.680894        0.355574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50034167     iterations=     8 aa    -0.972590         2.16655       -0.403813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21698584     iterations=    16 aa     -1.01709         1.74836        -1.26713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70370214     iterations=    10 aa     0.636875         1.21475         2.74600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90095760     iterations=     7 aa     0.694970         1.93895        -1.94397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50034167     iterations=    19 aa     -1.83287         1.45363        0.659116E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02034103     iterations=     8 aa    -0.774138        0.550828         2.89871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54621530     iterations=    14 aa     -2.67737         1.44055         1.36752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26614555     iterations=     9 aa    -0.480577        0.305841        -1.86033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54621530     iterations=    26 aa    -0.474722       -0.727355        0.273626    
guidesymopt> BEST orientation guidesym value     -20.78930846     for aa     0.9217441550        0.6770093461       -0.5629779018     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8934968     RMS=    0.4876228098E-02
guidesymcheck> mean and sd:         0.4514116190        0.3719689592 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9264906251        1.9264906251       -3.3689071766
guidesymcheck> mean and sd:         0.4532317793        0.3642196534 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8634159755        2.5647658437       -3.6529523842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15818 E=    -120.163099243951     steps=  145 RMS= 0.67165E-02 Markov E=    -120.893496803538     t=      972.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15819 E=    -120.399866449836     steps=   99 RMS= 0.76606E-02 Markov E=    -120.893496803538     t=      972.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15820 E=    -120.908241950490     steps=   85 RMS= 0.79983E-02 Markov E=    -120.893496803538     t=      972.1
guidesymopt> initial guidesym value for identity orientation=    -20.02358521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73246961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29348861     iterations=     7 aa     0.503669        -1.41194        -1.70994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25271799     iterations=    14 aa     -2.46118        0.854944        0.698251    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75788289     iterations=    12 aa     -2.28764        0.151349E-01    -1.10612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59942394     iterations=    16 aa     -2.34839        -1.44032         1.05149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42139231     iterations=     9 aa      2.84129       -0.655717        0.310047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26763277     iterations=     8 aa     -2.37520       -0.799247        0.327011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09051319     iterations=     8 aa      2.14195       -0.998808        0.900466    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75788289     iterations=    12 aa     -1.85231        -1.02220       -0.536564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73246961     iterations=    10 aa      2.31361        0.399415        0.900818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23970648     iterations=    11 aa    -0.784202E-01   -0.312503        -2.87147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11299566     iterations=     8 aa     0.779458        -1.63935         1.27387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63103298     iterations=    15 aa    -0.805120       -0.429844       -0.591351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09051319     iterations=    14 aa      2.49887       -0.299909         1.17654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62966708     iterations=    13 aa      1.82006        0.706408        -1.75483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09051319     iterations=    10 aa    -0.537032E-01    0.949097       -0.431345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29348861     iterations=    11 aa      1.12542        0.901161         1.49442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05342832     iterations=    10 aa      1.60045       -0.181452        -1.28358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62966708     iterations=    12 aa     -1.37027         1.14304         1.33103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63103298     iterations=    22 aa     -1.13048         2.32619         1.16857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25271799     iterations=    13 aa     0.148059       -0.670266       -0.318190    
guidesymopt> BEST orientation guidesym value     -20.75788289     for aa     -1.852313194        -1.022200806       -0.5365635302     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9082420     RMS=    0.7998262062E-02
guidesymcheck> mean and sd:         0.4802653259        0.4328629425 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        2.0775365823        2.0775365823       -3.1615063326
      34        2.1511434041        2.1511434041       -3.0829778825
guidesymcheck> suggest replacing atom       34 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15821 E=     -120.9111128257 steps=   37 RMS= 0.79349E-02                               t=      972.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15822 E=     -120.0417603227 steps=   50 RMS= 0.68913E-02                               t=      972.2
guidesymcheck> mean and sd:         0.4775309056        0.3990667706 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15823 E=    -119.578556713987     steps=  103 RMS= 0.78306E-02 Markov E=    -120.908241950490     t=      972.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15824 E=    -120.663693056266     steps=   72 RMS= 0.69524E-02 Markov E=    -120.908241950490     t=      972.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15825 E=    -120.751480148830     steps=  155 RMS= 0.69618E-02 Markov E=    -120.908241950490     t=      972.4
guidesymopt> initial guidesym value for identity orientation=    -20.21071458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54539178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39326326     iterations=    10 aa    -0.138508         2.33935        -1.80541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70916099     iterations=    13 aa     0.841530        -1.37881        0.885367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55560959     iterations=    20 aa     0.990304       -0.411398        -1.71534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84179186     iterations=     9 aa     0.926210        0.477857         2.15694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58667674     iterations=    12 aa     0.651873         2.05240        0.442811    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70916099     iterations=    11 aa    -0.273316E-01     1.59577        0.516072E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39326326     iterations=    12 aa     0.507954        -1.53852        -1.90785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29831240     iterations=    16 aa     0.765641        -2.19431        -1.56909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70916099     iterations=     9 aa    -0.848029        -1.36757       -0.846884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68644913     iterations=    14 aa      1.05507        -2.68879        -1.42917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54539178     iterations=     8 aa    -0.249357        0.188429        0.814350    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02897344     iterations=    11 aa      2.16408       -0.338758        0.631597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30163925     iterations=    11 aa      1.68300        0.417331         2.17697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70916099     iterations=     9 aa     -1.59777        0.947380         1.57297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71280467     iterations=    20 aa    -0.558070       -0.683032        0.220586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70916099     iterations=    10 aa    -0.364884         1.56687        0.380339    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02897344     iterations=    13 aa     -1.14022       -0.369061         1.81732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68644913     iterations=    12 aa    -0.967726        0.134777        -1.11597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38078463     iterations=     7 aa    -0.326529        0.179134         2.83056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29831240     iterations=     5 aa     0.623808         2.22572         1.55183    
guidesymopt> BEST orientation guidesym value     -21.02897344     for aa      2.164082494       -0.3387580154        0.6315966798     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7514801     RMS=    0.6961750270E-02
guidesymcheck> mean and sd:         0.4480281559        0.3792468976 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4389676249        0.3464143363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15826 E=    -120.234706845306     steps=   91 RMS= 0.73460E-02 Markov E=    -120.751480148830     t=      972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15827 E=    -120.576517824439     steps=  131 RMS= 0.70751E-02 Markov E=    -120.751480148830     t=      972.6
guidesymopt> initial guidesym value for identity orientation=    -20.40053254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96299614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93579348     iterations=     7 aa     -1.35843         2.17417         1.00438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78894741     iterations=    23 aa    -0.240554         2.16229        0.992936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59944105     iterations=    17 aa     0.840957        -1.83053        -1.15554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93579348     iterations=    12 aa    -0.945444       -0.142469        -1.68710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44542397     iterations=     8 aa     0.568181E-01     1.20301        -2.63845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86946074     iterations=    11 aa     -2.46274        0.846767E-01     1.99969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53235532     iterations=    11 aa    -0.720114        -1.82157         1.51999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40123757     iterations=     8 aa      2.34446        0.310904        0.391045E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67356990     iterations=     9 aa     -1.23645         3.01871       -0.267850    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96299614     iterations=    16 aa    -0.272235E-01   -0.972383         1.49716    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00462611     iterations=    12 aa    -0.178756         1.19321         1.16404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76180537     iterations=    13 aa    -0.648497       -0.920426E-01    -1.24795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86946074     iterations=     9 aa      1.67109         1.07916        -1.30186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52422944     iterations=    17 aa     -2.28043       -0.842819       -0.300220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69159466     iterations=    18 aa     -1.42676        0.198157         1.07935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50124133     iterations=     6 aa      1.27199        0.548401       -0.355203    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.51898725     iterations=    18 aa     -1.08509        -2.30420        -1.39009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00462611     iterations=    12 aa      1.42448        -1.86309         1.36261    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51898725     iterations=     8 aa      1.77963         2.04857         1.52665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96299614     iterations=    10 aa    -0.969193        0.694359        -2.48755    
guidesymopt> BEST orientation guidesym value     -21.51898725     for aa      1.779627411         2.048565515         1.526650227     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5765178     RMS=    0.7075101612E-02
guidesymcheck> mean and sd:         0.3672292579        0.2906125317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6954814785        1.6954814785       -3.4906533661
guidesymcheck> mean and sd:         0.3527663747        0.2405820903 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15828 E=    -120.329386248398     steps=   91 RMS= 0.66762E-02 Markov E=    -120.576517824439     t=      972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15829 E=    -120.816923301559     steps=  162 RMS= 0.66695E-02 Markov E=    -120.576517824439     t=      972.7
guidesymopt> initial guidesym value for identity orientation=    -20.29549306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69027652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58730635     iterations=    13 aa      2.05678         1.63941         1.05660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31112141     iterations=     8 aa    -0.488807         1.52344        -1.66567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30397511     iterations=     6 aa      1.67133       -0.829741         1.67793    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78723817     iterations=     7 aa     0.165825        -1.10829        -1.37700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40702683     iterations=    14 aa      1.39287         1.26460        0.851996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46262700     iterations=    12 aa     -1.04326        -1.35975        -2.08621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13357118     iterations=     8 aa      1.69497         2.18085        0.571241E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31112141     iterations=    12 aa     -1.34429        0.278187        0.587611E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19563684     iterations=    10 aa      1.14916        -1.32911        -1.72681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66365642     iterations=    18 aa    -0.183512        -1.10208        -2.25040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26472944     iterations=     8 aa     0.584386        0.406417E-01    -1.74139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40702683     iterations=    11 aa     -1.26271        0.649268        -1.01728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46134370     iterations=     9 aa     0.169632        0.741095E-01    0.466191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17503265     iterations=     7 aa    -0.661491        0.454800        -1.59401    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01406209     iterations=    13 aa      1.86920        -1.08821        0.305964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85499687     iterations=    10 aa     0.453325        0.874947        0.276058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20536819     iterations=     9 aa     -1.71783       -0.678054E-01     2.28618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46134370     iterations=    15 aa     0.147094       -0.162007        -2.01691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66365642     iterations=    16 aa     -2.08968        0.889457        0.117407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28530252     iterations=    10 aa     0.180517         1.57352       -0.420099    
guidesymopt> BEST orientation guidesym value     -21.01406209     for aa      1.869200779        -1.088205990        0.3059643545     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8169233     RMS=    0.6669487599E-02
guidesymcheck> mean and sd:         0.4253906170        0.3229476999 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4150640601        0.3234679123 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.4387587880        2.2505904117       -4.0190521850
      54        1.4708552226        1.9345448188       -3.4008533088
guidesymcheck> suggest replacing atom       54 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15830 E=     -120.0375792119 steps=  121 RMS= 0.70369E-02                               t=      972.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15831 E=     -120.5489222801 steps=   87 RMS= 0.75633E-02                               t=      972.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15832 E=    -120.260057723929     steps=   76 RMS= 0.66524E-02 Markov E=    -120.816923301559     t=      972.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15833 E=    -120.606255088370     steps=   83 RMS= 0.79229E-02 Markov E=    -120.816923301559     t=      973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15834 E=    -120.312962173990     steps=   98 RMS= 0.73034E-02 Markov E=    -120.816923301559     t=      973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15835 E=    -120.436312369860     steps=   69 RMS= 0.71436E-02 Markov E=    -120.816923301559     t=      973.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15836 E=    -120.740681654302     steps=   85 RMS= 0.61426E-02 Markov E=    -120.816923301559     t=      973.1
guidesymopt> initial guidesym value for identity orientation=    -20.03106466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52467971    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52467971     iterations=    11 aa     0.654055        0.726998        0.136950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06107692     iterations=     6 aa     -1.27638         1.21161        0.612512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07907013     iterations=    11 aa      1.97148        -1.74865       -0.807185    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67430121     iterations=    26 aa    -0.848778        0.554337        0.371268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04684843     iterations=    12 aa     0.238775       -0.567604       -0.470290    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67430121     iterations=    15 aa     -1.14244       -0.169277         1.67865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29669755     iterations=    12 aa     -1.67928         1.25357       -0.114261E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67430121     iterations=    12 aa      2.17456       -0.420286        0.679860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31265762     iterations=     7 aa      1.83891        0.965722        0.894750E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52467971     iterations=    10 aa    -0.794902         1.11195         2.54541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17227285     iterations=    11 aa    -0.724588         1.61010        -2.04637    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59196151     iterations=    20 aa     -1.03757        0.534501        -2.28782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21143665     iterations=    11 aa    -0.989889        -2.03431        0.751838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17227285     iterations=     9 aa     -1.38749        0.331099E-01   -0.267671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59196151     iterations=    17 aa    -0.918831       -0.220153        -1.00364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04193284     iterations=     9 aa    -0.193524        0.579349         1.67013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59196151     iterations=    15 aa     -1.03438        0.574729        -2.34253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54298179     iterations=    10 aa     -1.49746         2.83971        -1.57355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96949293     iterations=     7 aa     -1.89769        0.922845E-01     1.17780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31123991     iterations=    18 aa      2.82930         2.03515       -0.144721    
guidesymopt> BEST orientation guidesym value     -20.67430121     for aa     -1.142436662       -0.1692774312         1.678646441     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7406817     RMS=    0.6142601116E-02
guidesymcheck> mean and sd:         0.4335331837        0.2819941479 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.2920755357        1.2920755357       -4.0333171823
guidesymcheck> mean and sd:         0.4350511475        0.2842191731 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15837 E=    -119.321295718871     steps=  110 RMS= 0.72121E-02 Markov E=    -120.740681654302     t=      973.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15838 E=    -121.051702211256     steps=  117 RMS= 0.44870E-02 Markov E=    -120.740681654302     t=      973.3
guidesymopt> initial guidesym value for identity orientation=    -20.06724141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76816142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36122707     iterations=    13 aa     -1.80519       -0.390212        0.422119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75993617     iterations=    12 aa     -1.95094       -0.928061       -0.518246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76816142     iterations=     8 aa      2.04653       -0.517551        0.511795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01670870     iterations=    14 aa      1.45418        0.978286       -0.929667    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76816142     iterations=    10 aa      1.65202         2.15283         1.61085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36910016     iterations=     7 aa     -1.60174        -1.34281        0.309695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33012814     iterations=    17 aa     -1.62160        0.913693         1.13238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18068383     iterations=    16 aa      1.49444        0.549683E-01   -0.207711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33274295     iterations=    10 aa    -0.262968        0.495555       -0.475301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26399128     iterations=     7 aa      1.70573       -0.289379       -0.478595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16255061     iterations=    14 aa      1.99244         1.49154        0.334178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26245576     iterations=    11 aa    -0.359374        -2.54433         1.18373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26708734     iterations=     7 aa     0.809048        -1.73118        -1.26686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29212723     iterations=    20 aa     0.947626         1.55066       -0.963254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66319315     iterations=    12 aa     -1.06833        0.619852        -2.40273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36122707     iterations=     6 aa     0.548205E-02    -1.83760        -2.36933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63694813     iterations=    10 aa      2.35697        0.532984       -0.778749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75993617     iterations=    11 aa     -2.32998        0.193375        -1.08362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23240150     iterations=    12 aa     0.276910        0.101757        0.405461E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57591421     iterations=    20 aa    -0.798754         2.20860       -0.437210    
guidesymopt> BEST orientation guidesym value     -20.76816142     for aa      2.046530209       -0.5175506052        0.5117947720     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0517022     RMS=    0.4487043004E-02
guidesymcheck> mean and sd:         0.4601171363        0.3448543199 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9744882495        1.9744882495       -3.7170709207
guidesymcheck> mean and sd:         0.4727948295        0.3720231060 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6263138909        3.1204289794       -3.9059108627
      18        1.8247429717        2.3228964819       -3.7424556641
guidesymcheck> suggest replacing atom       18 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15839 E=     -119.1556470875 steps=   91 RMS= 0.73162E-02                               t=      973.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15840 E=     -119.9240257781 steps=   64 RMS= 0.73547E-02                               t=      973.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15841 E=    -120.153763495379     steps=  181 RMS= 0.69973E-02 Markov E=    -121.051702211256     t=      973.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15842 E=    -119.259062567915     steps=  164 RMS= 0.78663E-02 Markov E=    -121.051702211256     t=      973.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15843 E=    -120.498415033598     steps=   85 RMS= 0.73870E-02 Markov E=    -121.051702211256     t=      973.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15844 E=    -121.050607974868     steps=   68 RMS= 0.75274E-02 Markov E=    -121.051702211256     t=      973.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15845 E=    -120.168786967416     steps=  146 RMS= 0.79032E-02 Markov E=    -121.050607974868     t=      973.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15846 E=    -119.977783172172     steps=  105 RMS= 0.74433E-02 Markov E=    -121.050607974868     t=      973.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15847 E=    -118.672875486063     steps=   86 RMS= 0.69950E-02 Markov E=    -121.050607974868     t=      973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15848 E=    -120.611642389865     steps=  134 RMS= 0.54953E-02 Markov E=    -121.050607974868     t=      973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15849 E=    -121.360089228328     steps=   97 RMS= 0.59856E-02 Markov E=    -121.050607974868     t=      974.0
guidesymopt> initial guidesym value for identity orientation=    -20.04253460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15889494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06338356     iterations=    14 aa    -0.103137       -0.236574        0.588554    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65065785     iterations=     8 aa      1.29860        -1.59738       -0.727798E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62879864     iterations=    14 aa     0.323645       -0.943435         1.82120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17081622     iterations=    11 aa     -1.39849        0.835726         1.38462    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72799195     iterations=     9 aa    -0.613756         2.18844       -0.683001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62879864     iterations=    12 aa     0.173031E-01     2.37915        0.647065    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72799195     iterations=     9 aa     -1.76979         1.28327        0.580973E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05060380     iterations=    16 aa     0.254158         1.31785         1.79289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50964306     iterations=     8 aa    -0.290301        -2.27185       -0.734505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26699642     iterations=    19 aa     0.109795        0.174744        0.639484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62879864     iterations=    13 aa    -0.629673       -0.582062       -0.330330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32251710     iterations=     9 aa     -2.38433        0.178926        0.299582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50096039     iterations=    10 aa    -0.955559       -0.537231       -0.913540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69673872     iterations=    11 aa    -0.255691E-01     1.16207        -1.60445    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72799195     iterations=    21 aa      1.03668         2.37599        -1.29549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69673872     iterations=     7 aa     0.868993        -1.99244       -0.588050    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78866017     iterations=    10 aa     -2.32590        0.914288        -1.29335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20666983     iterations=     7 aa    -0.882326         2.00780         2.08458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72799195     iterations=    13 aa     -2.18271        0.476945        0.517616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62879864     iterations=    18 aa    -0.923140       -0.153518        -1.41434    
guidesymopt> BEST orientation guidesym value     -20.78866017     for aa     -2.325895481        0.9142880761        -1.293353490     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3600892     RMS=    0.5985593768E-02
guidesymcheck> mean and sd:         0.4391255421        0.3057285432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.3698756536        1.3698756536       -3.9575992870
guidesymcheck> mean and sd:         0.4337577634        0.3197470459 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6800831283        1.8051415895       -3.7963119767
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15850 E=    -120.538711596435     steps=   68 RMS= 0.44381E-02 Markov E=    -121.360089228328     t=      974.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15851 E=    -121.303375468983     steps=   64 RMS= 0.74325E-02 Markov E=    -121.360089228328     t=      974.1
guidesymopt> initial guidesym value for identity orientation=    -20.03612022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53838496    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53838496     iterations=    22 aa     0.412698         1.17485        -2.25695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17242190     iterations=    10 aa    -0.306331        0.226334        0.485651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22553326     iterations=     8 aa     0.493013        0.289046       -0.925532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55729558     iterations=    16 aa      2.33151        0.482492       -0.712192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00525048     iterations=     9 aa      1.12348        -1.37052         1.81570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53838496     iterations=    12 aa     -1.02545        0.344992E-01     1.14400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53838496     iterations=    16 aa      2.28127        0.730039         1.03283    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80990472     iterations=    15 aa     0.687878       -0.686357       -0.212334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09399759     iterations=    10 aa    -0.942970        -1.63765        -1.29854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43653895     iterations=     9 aa     0.663614E-01     2.17758         1.90148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32942334     iterations=     9 aa    -0.439199        -1.24255        0.714300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09496720     iterations=    10 aa    -0.298101E-02   -0.234375        0.492230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11866744     iterations=    12 aa      1.99300        0.862804        -1.86662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55729558     iterations=    14 aa    -0.434094E-01   -0.923899         1.15716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47642197     iterations=    13 aa     0.127487        -1.12668         1.21807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94821981     iterations=    10 aa    -0.475437        0.915883E-01   -0.690211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43653895     iterations=     7 aa      1.42478        0.988125        0.667507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53838496     iterations=    11 aa     -1.06550       -0.256208         1.63006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47642197     iterations=     9 aa     0.278665E-01     2.15608        0.658700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09108417     iterations=     9 aa     -2.71548       -0.208816        0.363671    
guidesymopt> BEST orientation guidesym value     -20.80990472     for aa     0.6878780273       -0.6863572387       -0.2123335298     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3033755     RMS=    0.7432514516E-02
guidesymcheck> mean and sd:         0.4684107866        0.3434976603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5585074440        1.5585074440       -3.4251563059
guidesymcheck> mean and sd:         0.4348409173        0.2697297207 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15852 E=    -119.767299225529     steps=  107 RMS= 0.38897E-02 Markov E=    -121.303375468983     t=      974.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15853 E=    -119.653991193694     steps=   70 RMS= 0.64964E-02 Markov E=    -121.303375468983     t=      974.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15854 E=    -120.772214480449     steps=  109 RMS= 0.55664E-02 Markov E=    -121.303375468983     t=      974.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15855 E=    -121.358631772452     steps=   64 RMS= 0.79929E-02 Markov E=    -121.303375468983     t=      974.3
guidesymopt> initial guidesym value for identity orientation=    -20.04841693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74862600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73627241     iterations=    10 aa    -0.595215         1.15015         2.12314    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75363724     iterations=    10 aa      1.56119         1.66769       -0.103949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00460310     iterations=     9 aa      1.05324       -0.371840         1.51459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39012785     iterations=     9 aa     -1.19168        -1.73278         1.40502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00460310     iterations=    11 aa     0.914587         2.10270       -0.905054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14434283     iterations=    13 aa    -0.732248       -0.997201         1.77049    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87491747     iterations=    16 aa    -0.326660        -1.12186        -2.10667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30504358     iterations=     6 aa     -2.12949         1.36292        0.293203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37726917     iterations=     9 aa     -1.31676       -0.695198        0.566023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74862600     iterations=    18 aa    -0.850334        0.639001        0.557788E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13230166     iterations=    11 aa    -0.390404        -2.22003         1.21718    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87491747     iterations=    10 aa     -2.22427        0.409324        0.565520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14528297     iterations=    17 aa      2.49556       -0.315096        -1.56392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28648035     iterations=    10 aa      1.42333        0.435318        0.826396E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73627241     iterations=    12 aa    -0.296849        -2.16757        0.678088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26725078     iterations=     6 aa      2.56752        0.943544E-02    -1.57665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25569189     iterations=     8 aa     -1.00208       -0.872426       -0.178702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75363724     iterations=    10 aa    -0.904523       -0.207507        -1.29278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14434283     iterations=     9 aa      1.90386       -0.930637       -0.481988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58525546     iterations=     7 aa     0.386130E-01     1.00687        -1.03302    
guidesymopt> BEST orientation guidesym value     -20.87491747     for aa     -2.224265902        0.4093241220        0.5655199419     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3586318     RMS=    0.7992948935E-02
guidesymcheck> mean and sd:         0.4533062957        0.3146737569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4888392466        0.4572401948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.9084617094        3.9242455418       -3.7633254344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15856 E=    -120.792502952050     steps=   73 RMS= 0.70602E-02 Markov E=    -121.358631772452     t=      974.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15857 E=    -121.384150978696     steps=   80 RMS= 0.69198E-02 Markov E=    -121.358631772452     t=      974.5
guidesymopt> initial guidesym value for identity orientation=    -20.08403464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38323074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01340840     iterations=     8 aa    -0.468757       -0.393730E-01   -0.181258    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94112860     iterations=    17 aa    -0.727945        -1.09009        -2.62063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64200128     iterations=    11 aa     -1.83424         2.01951         1.23255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30932087     iterations=    16 aa     -2.05249        -2.08352        0.184077E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38323074     iterations=    16 aa      1.76063        0.880077        -2.21280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35655850     iterations=    12 aa    -0.900595         1.16749        0.807905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74738430     iterations=    10 aa    -0.429681         1.18653         1.88314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64200128     iterations=    17 aa      1.71970         1.51095       -0.203161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74738430     iterations=    13 aa     -2.21617       -0.195342       -0.906449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64200128     iterations=     9 aa     0.231196       -0.951789         1.66294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17079054     iterations=    14 aa     0.126650        0.137104        -2.80985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74738430     iterations=    12 aa    -0.337367         1.18580         1.76252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41934628     iterations=     8 aa    -0.759666        -1.46340         1.46232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64200128     iterations=    13 aa     0.193629       -0.949462         1.59497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27151268     iterations=     8 aa     -1.12808         1.93000         1.66913    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94112860     iterations=    16 aa     0.324458       -0.905929       -0.962651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64200128     iterations=    10 aa     -1.04771        0.724285        -2.77111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64200128     iterations=    10 aa    -0.639887       -0.582037       -0.332421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72384676     iterations=    11 aa     0.795310        -2.02125       -0.645310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35655850     iterations=    11 aa    -0.420831         1.36446        0.222244    
guidesymopt> BEST orientation guidesym value     -20.94112860     for aa     0.3244577065       -0.9059292838       -0.9626514690     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3841510     RMS=    0.6919811529E-02
guidesymcheck> mean and sd:         0.4685236674        0.4072058256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1770620639        2.1770620639       -3.7601653457
guidesymcheck> mean and sd:         0.4388713541        0.3299705338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5264568116        1.8125196139       -3.1933226103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15858 E=    -119.632930393689     steps=  214 RMS= 0.65980E-02 Markov E=    -121.384150978696     t=      974.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15859 E=    -120.389289809224     steps=   59 RMS= 0.53849E-02 Markov E=    -121.384150978696     t=      974.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15860 E=    -118.605553987640     steps=  125 RMS= 0.65471E-02 Markov E=    -121.384150978696     t=      974.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15861 E=    -120.579478052552     steps=  118 RMS= 0.77701E-02 Markov E=    -121.384150978696     t=      974.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15862 E=    -120.470102612537     steps=   81 RMS= 0.60386E-02 Markov E=    -121.384150978696     t=      974.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15863 E=    -121.152034598819     steps=   65 RMS= 0.78290E-02 Markov E=    -121.384150978696     t=      974.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15864 E=    -120.303002087047     steps=   68 RMS= 0.68362E-02 Markov E=    -121.384150978696     t=      974.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15865 E=    -119.850155237102     steps=  113 RMS= 0.76134E-02 Markov E=    -121.384150978696     t=      975.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15866 E=    -120.576496972529     steps=   91 RMS= 0.78647E-02 Markov E=    -121.384150978696     t=      975.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15867 E=    -121.198464929313     steps=   66 RMS= 0.40041E-02 Markov E=    -121.384150978696     t=      975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15868 E=    -120.483843495718     steps=   80 RMS= 0.71444E-02 Markov E=    -121.384150978696     t=      975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15869 E=    -120.815001902681     steps=   62 RMS= 0.72012E-02 Markov E=    -121.384150978696     t=      975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15870 E=    -121.384780309892     steps=   71 RMS= 0.71323E-02 Markov E=    -121.384150978696     t=      975.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15871 E=    -121.385424544872     steps=   51 RMS= 0.51128E-02 Markov E=    -121.384780309892     t=      975.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15872 E=    -121.384491396743     steps=   54 RMS= 0.63126E-02 Markov E=    -121.385424544872     t=      975.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15873 E=    -120.924362680272     steps=   77 RMS= 0.65845E-02 Markov E=    -121.384491396743     t=      975.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15874 E=    -121.385314512946     steps=   82 RMS= 0.57682E-02 Markov E=    -121.384491396743     t=      975.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15875 E=    -121.360081190530     steps=   59 RMS= 0.67591E-02 Markov E=    -121.385314512946     t=      975.4
guidesymopt> initial guidesym value for identity orientation=    -20.17580883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22404377    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64046620     iterations=    12 aa     0.785451        0.493165       -0.567171    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89006495     iterations=    11 aa     0.528920       -0.977704         2.15861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37200552     iterations=    10 aa     0.964445         1.57416         1.26332    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98431329     iterations=    13 aa     0.978882       -0.517864E-01     1.19906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89006495     iterations=     7 aa      1.91375         1.23474       -0.340138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25960128     iterations=    12 aa      3.16074       -0.842102        0.286817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28244762     iterations=     8 aa      1.32570        0.685713         1.66982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37200552     iterations=    13 aa    -0.788959E-01     2.21395         1.98425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09390852     iterations=    10 aa      1.53534       -0.795903       -0.267527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26895338     iterations=    12 aa     -1.49412        -1.60029        -1.34821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29272256     iterations=    20 aa    -0.927360E-01     1.71887       -0.220858    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98431329     iterations=    10 aa      2.27092         1.90190        -1.44028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17791606     iterations=    13 aa    -0.213411         1.45890        -2.45035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25960128     iterations=    13 aa     -2.83821       -0.726578       -0.121819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37200552     iterations=    12 aa    -0.763423         2.37403         2.22584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67286149     iterations=    16 aa      1.20094       -0.489127E-01    -1.57691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89006495     iterations=    15 aa     0.709126       -0.948053         2.41501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31369639     iterations=    18 aa     0.871281       -0.895376         1.61984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28836887     iterations=    11 aa     -1.62915        0.939539       -0.573255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16765555     iterations=     9 aa    -0.348656       -0.395383         1.32012    
guidesymopt> BEST orientation guidesym value     -20.98431329     for aa     0.9788819414       -0.5178635625E-01     1.199062840     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3600812     RMS=    0.6759082822E-02
guidesymcheck> mean and sd:         0.4674468360        0.4292670199 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.7426491305        2.7426491305       -3.7623825100
guidesymcheck> mean and sd:         0.4436397502        0.3407164734 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7951303865        2.3897761519       -3.3694186160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15876 E=    -120.279407080997     steps=  129 RMS= 0.65812E-02 Markov E=    -121.360081190530     t=      975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15877 E=    -120.170867948634     steps=  104 RMS= 0.65379E-02 Markov E=    -121.360081190530     t=      975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15878 E=    -121.441111693306     steps=   77 RMS= 0.75693E-02 Markov E=    -121.360081190530     t=      975.6
guidesymopt> initial guidesym value for identity orientation=    -20.30240390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53226436    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87393081     iterations=    15 aa     -1.01893        0.367380        0.646129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57840719     iterations=    13 aa    -0.234743        -1.78437         1.94131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83513929     iterations=    10 aa      2.37271        0.217225       -0.819427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03244150     iterations=     8 aa     0.940159        -1.35323        -1.14333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83513929     iterations=     7 aa    -0.347402       -0.844870        0.554894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24848686     iterations=    10 aa      2.07456        0.604721       -0.106412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83513929     iterations=     8 aa     0.588164         2.20446        0.457393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65193055     iterations=    10 aa      1.03796        0.587068E-01    -1.44453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18331075     iterations=    14 aa     0.680697         1.66266       -0.856531    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93416109     iterations=     9 aa     0.301107       -0.922007        -1.03511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29716014     iterations=    21 aa     -1.42682        0.870827         1.69180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29814876     iterations=     9 aa    -0.874239       -0.551031        -2.59595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57840719     iterations=    13 aa     -1.34131       -0.541121        0.299998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87393081     iterations=    15 aa     -1.14798       -0.805380         2.31071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28692925     iterations=     9 aa     -1.57649        -2.49357        0.115193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28692925     iterations=    16 aa     0.743931E-01    0.204540         1.20561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55651623     iterations=     8 aa      1.03185        0.810633        -2.56793    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93416109     iterations=    12 aa     0.801781       -0.465709        0.314324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87393081     iterations=    10 aa    -0.839831        0.650511        0.811998E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57840719     iterations=     9 aa     -1.38519       -0.396238        0.128065    
guidesymopt> BEST orientation guidesym value     -20.93416109     for aa     0.3011073776       -0.9220068397        -1.035113941     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4411117     RMS=    0.7569339233E-02
guidesymcheck> mean and sd:         0.4956494619        0.4229173998 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1629356683        2.1629356683       -3.7308693031
guidesymcheck> mean and sd:         0.4707740859        0.3727469660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.9385085612        3.2808443657       -3.8316959787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15879 E=    -118.132869338714     steps=  109 RMS= 0.59535E-02 Markov E=    -121.441111693306     t=      975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15880 E=    -121.443664950638     steps=   50 RMS= 0.56920E-02 Markov E=    -121.441111693306     t=      975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15881 E=    -120.247864722602     steps=   91 RMS= 0.73442E-02 Markov E=    -121.443664950638     t=      975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15882 E=    -120.633831036648     steps=   72 RMS= 0.73559E-02 Markov E=    -121.443664950638     t=      975.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15883 E=    -121.443604466703     steps=   77 RMS= 0.58100E-02 Markov E=    -121.443664950638     t=      975.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15884 E=    -121.521684565131     steps=  120 RMS= 0.74162E-02 Markov E=    -121.443604466703     t=      975.9
guidesymopt> initial guidesym value for identity orientation=    -20.05359226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95000785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02501864     iterations=    10 aa     -1.04849        -1.42353         1.92156    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13378737     iterations=    11 aa      2.36339        -1.95869       -0.181314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14921567     iterations=     6 aa     -2.56012       -0.522628        -1.85873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21342819     iterations=    10 aa     -1.46402       -0.888132E-01   -0.774396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30359453     iterations=    18 aa     -1.82546        -2.24328        0.521131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13378737     iterations=     8 aa     0.704865E-01   -0.197695         3.09183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13158339     iterations=    16 aa     0.194465       -0.628995       -0.772507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22546866     iterations=     6 aa      1.87962       -0.411734         1.50704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17930588     iterations=    10 aa      1.42520        0.832294        -1.72081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02501864     iterations=    14 aa      1.32749        -1.15609       -0.640642    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95000785     iterations=    16 aa     -2.14276        -1.44780         1.27140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48583584     iterations=    10 aa     0.903777        0.735844        0.278514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82741431     iterations=    14 aa      1.03745       -0.831400         2.72012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62485040     iterations=    12 aa    -0.316321        -2.31428        -1.10573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01717913     iterations=     9 aa    -0.379481        0.567897        -2.35108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82741431     iterations=    10 aa     0.361342E-01   -0.969948         1.20334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45659484     iterations=    10 aa     -1.72174         1.40645         1.29849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30359453     iterations=    14 aa     0.236362       -0.402378        -1.72788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29915583     iterations=     7 aa     0.927287         1.46616        0.302986    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95000785     iterations=    12 aa     -2.24188        0.309050        0.608121    
guidesymopt> BEST orientation guidesym value     -20.95000785     for aa     -1.934379448         1.052389654        0.2136202366     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5216846     RMS=    0.7416201815E-02
guidesymcheck> mean and sd:         0.4389854129        0.3649317222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5926444586        1.5926444586       -3.7936587104
guidesymcheck> mean and sd:         0.4430592600        0.4190464054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.5171703814        3.2429459889       -3.7253789687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15885 E=    -119.830508884428     steps=  102 RMS= 0.61682E-02 Markov E=    -121.521684565131     t=      976.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15886 E=    -121.522002331414     steps=  106 RMS= 0.77487E-02 Markov E=    -121.521684565131     t=      976.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15887 E=    -119.574692564180     steps=   85 RMS= 0.78276E-02 Markov E=    -121.522002331414     t=      976.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15888 E=    -120.047202794077     steps=  114 RMS= 0.79108E-02 Markov E=    -121.522002331414     t=      976.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15889 E=    -119.921314131849     steps=  130 RMS= 0.63863E-02 Markov E=    -121.522002331414     t=      976.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15890 E=    -121.522480356003     steps=   66 RMS= 0.71934E-02 Markov E=    -121.522002331414     t=      976.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15891 E=    -120.593403295292     steps=   76 RMS= 0.62508E-02 Markov E=    -121.522480356003     t=      976.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15892 E=    -120.346198209014     steps=   99 RMS= 0.59792E-02 Markov E=    -121.522480356003     t=      976.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15893 E=    -120.598253073926     steps=   76 RMS= 0.73256E-02 Markov E=    -121.522480356003     t=      976.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15894 E=    -120.346545989798     steps=   74 RMS= 0.58992E-02 Markov E=    -121.522480356003     t=      976.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15895 E=    -120.976417940674     steps=  105 RMS= 0.60512E-02 Markov E=    -121.522480356003     t=      976.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15896 E=    -120.691155483484     steps=   96 RMS= 0.51236E-02 Markov E=    -121.522480356003     t=      976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15897 E=    -121.522505249588     steps=   56 RMS= 0.54832E-02 Markov E=    -121.522480356003     t=      976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15898 E=    -121.027998398675     steps=   99 RMS= 0.75304E-02 Markov E=    -121.522505249588     t=      976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15899 E=    -120.924823115870     steps=   58 RMS= 0.59555E-02 Markov E=    -121.522505249588     t=      976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15900 E=    -120.639092282939     steps=   87 RMS= 0.67185E-02 Markov E=    -121.522505249588     t=      976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15901 E=    -121.523726515432     steps=   55 RMS= 0.57884E-02 Markov E=    -121.522505249588     t=      976.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15902 E=    -119.638378395126     steps=   63 RMS= 0.66842E-02 Markov E=    -121.523726515432     t=      976.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15903 E=    -121.589756414184     steps=   68 RMS= 0.72754E-02 Markov E=    -121.523726515432     t=      976.8
guidesymopt> initial guidesym value for identity orientation=    -19.96764144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63639226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52641514     iterations=    10 aa     -1.57897        -1.32125       -0.123186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52641514     iterations=     9 aa     -1.40381        -1.50311        0.289632E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52641514     iterations=    20 aa     -1.88261       -0.896400       -0.433143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63324236     iterations=    19 aa     0.867760         2.04233        0.241960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03036554     iterations=    11 aa     -1.69652        -1.07674        -1.44176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36129497     iterations=     9 aa      1.45745        -1.54297       -0.879540E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21483092     iterations=     9 aa      1.77020        -1.50138        -1.96045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03036554     iterations=     8 aa    -0.766017         1.22989        0.875183    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63639226     iterations=    16 aa     -2.30834        0.174437        0.720382    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63639226     iterations=    10 aa     -1.82278         1.26237        0.155040    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63639226     iterations=     9 aa     0.967989       -0.156372         1.08193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05756329     iterations=    13 aa     -1.15024        -1.49412        -1.36843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05756329     iterations=    17 aa      1.57295        0.996990        -1.98923    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63639226     iterations=    14 aa      1.44050         2.25504        -1.31934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14037301     iterations=    16 aa     -1.21866        -2.73640        0.598174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52641514     iterations=    12 aa     -1.75704        -1.09392       -0.295761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14037301     iterations=    10 aa     0.401088       -0.482732E-01    0.159006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31073596     iterations=     9 aa     -1.96752         1.12372        -1.31296    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63639226     iterations=    16 aa     -2.36612       -0.611655         1.02926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21483092     iterations=    12 aa      1.63637        0.677543       -0.577279    
guidesymopt> BEST orientation guidesym value     -20.63639226     for aa     -2.208011462        0.5324826759        0.5545374649     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5897564     RMS=    0.7275415677E-02
guidesymcheck> mean and sd:         0.4818018828        0.3724926206 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4773041141        0.4134198675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4503204997        3.1367707238       -3.7098215225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15904 E=    -120.973067121788     steps=   68 RMS= 0.77783E-02 Markov E=    -121.589756414184     t=      976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15905 E=    -120.936579419428     steps=   87 RMS= 0.73756E-02 Markov E=    -121.589756414184     t=      977.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15906 E=    -120.327997606999     steps=  108 RMS= 0.75941E-02 Markov E=    -121.589756414184     t=      977.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15907 E=    -119.110903580773     steps=  101 RMS= 0.79948E-02 Markov E=    -121.589756414184     t=      977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15908 E=    -119.729490888458     steps=  103 RMS= 0.63653E-02 Markov E=    -121.589756414184     t=      977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15909 E=    -121.073977098424     steps=  121 RMS= 0.74684E-02 Markov E=    -121.589756414184     t=      977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15910 E=    -121.392836938779     steps=   84 RMS= 0.68867E-02 Markov E=    -121.589756414184     t=      977.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15911 E=    -121.199059637894     steps=   50 RMS= 0.58811E-02 Markov E=    -121.589756414184     t=      977.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15912 E=    -121.580902599445     steps=   70 RMS= 0.63552E-02 Markov E=    -121.589756414184     t=      977.3
guidesymopt> initial guidesym value for identity orientation=    -20.03101105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66837055    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66837055     iterations=    12 aa     -2.32531        0.788728E-01    0.755232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12372204     iterations=     5 aa     0.894715        -1.42903        0.436251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18395655     iterations=    10 aa     0.397668        0.409450E-01    0.698361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61175394     iterations=    21 aa     -1.05426         1.31952        -3.22504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32579699     iterations=    14 aa     0.436753        -1.12145         1.22717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90956768     iterations=     8 aa     0.153940         1.19588        0.120977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61175394     iterations=    12 aa     -1.03606       -0.121351        -1.53997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32041575     iterations=     9 aa    -0.892622       -0.888142        -1.06712    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46650343     iterations=    10 aa      2.17931        0.375612       -0.562995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87990515     iterations=    13 aa     -1.84159         2.01153        0.457284    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66837055     iterations=     7 aa     -1.26524         1.83006       -0.250022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97084281     iterations=     8 aa    -0.101962E-01     1.53112        -2.66749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61175394     iterations=    10 aa      2.46985       -0.674094        -1.21034    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66837055     iterations=     9 aa      1.02296        0.465059E-01     1.44579    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12372204     iterations=     9 aa     -1.41312        0.778207         1.27127    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66837055     iterations=    10 aa     -2.31322        -1.00739         1.15290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97084281     iterations=     8 aa     -1.01537       -0.296021        0.571271    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66837055     iterations=    25 aa     -2.36290       -0.623436         1.02765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16953738     iterations=    11 aa     -3.21927        0.253580        0.115903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39096841     iterations=    13 aa      2.26484         1.01148         1.27290    
guidesymopt> BEST orientation guidesym value     -20.66837055     for aa     -1.148555539         1.914195817       -0.3204999009     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5809026     RMS=    0.6355155661E-02
guidesymcheck> mean and sd:         0.4689180120        0.3484394175 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4742497794        0.4097502908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3666011107        3.0407383593       -3.6958809606
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15913 E=    -121.589845469494     steps=   79 RMS= 0.70282E-02 Markov E=    -121.580902599445     t=      977.4
guidesymopt> initial guidesym value for identity orientation=    -19.98691236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67019298    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67019298     iterations=     9 aa     -1.32872         1.77084       -0.226898    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10003097     iterations=    11 aa     -1.59755        0.427069        -1.57739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28319541     iterations=    12 aa     0.387926E-01     1.30277         1.67469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67019298     iterations=    16 aa     0.909030       -0.309526        0.730112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88690676     iterations=     9 aa     -1.03523        -1.76121         1.84892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28907291     iterations=    13 aa      2.33088        0.318702        -1.55755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06636931     iterations=     8 aa      1.78290       -0.680771        -1.29342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09313228     iterations=     8 aa    -0.102390       -0.267145E-01   -0.491327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17331252     iterations=    14 aa      1.01807       -0.552668       -0.156211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23893579     iterations=     8 aa      1.58121        0.121341       -0.140814    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67019298     iterations=     8 aa     -2.35394       -0.381202        0.932987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08612988     iterations=    12 aa     -1.22753       -0.992451E-01    0.993181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94262480     iterations=     5 aa    -0.672989         1.12604         1.28588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28907291     iterations=    10 aa      1.99167        0.885498        -1.26824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97926799     iterations=    13 aa    -0.488724         2.35202        0.367122    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67019298     iterations=    17 aa     -2.32330        0.476855E-02    0.776281    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67019298     iterations=    15 aa    -0.806465        -1.08756        -2.66563    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67019298     iterations=    13 aa     0.802085       -0.492798        0.318772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15625937     iterations=    12 aa     0.184220        0.536952         2.93553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21584689     iterations=    10 aa     0.218371        0.683277         1.09079    
guidesymopt> BEST orientation guidesym value     -20.67019298     for aa    -0.8064648336        -1.087555023        -2.665633986     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5898455     RMS=    0.7028160681E-02
guidesymcheck> mean and sd:         0.4742346625        0.3952190213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2997167287        2.2997167287       -3.7080610142
guidesymcheck> mean and sd:         0.4660591533        0.3377795962 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15914 E=    -120.586472191948     steps=   98 RMS= 0.64260E-02 Markov E=    -121.589845469494     t=      977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15915 E=    -120.859621702899     steps=   79 RMS= 0.59810E-02 Markov E=    -121.589845469494     t=      977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15916 E=    -121.240154338013     steps=   73 RMS= 0.70252E-02 Markov E=    -121.589845469494     t=      977.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15917 E=    -120.987705434240     steps=   83 RMS= 0.66641E-02 Markov E=    -121.589845469494     t=      977.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15918 E=    -120.121982837256     steps=   80 RMS= 0.69392E-02 Markov E=    -121.589845469494     t=      977.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15919 E=    -121.331332395510     steps=   95 RMS= 0.77660E-02 Markov E=    -121.589845469494     t=      977.7
guidesymopt> initial guidesym value for identity orientation=    -20.04536927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82524595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14904159     iterations=    15 aa    -0.288288       -0.264673        -2.51250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56714239     iterations=    15 aa     0.936428        0.559115       -0.545280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31570746     iterations=     7 aa    -0.550938        0.330484       -0.252629E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10451851     iterations=    14 aa      2.76485        -1.31162       -0.243027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31071088     iterations=    11 aa    -0.324908        0.823213         2.46647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14260947     iterations=    10 aa     0.367974       -0.207251        -1.88720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28279322     iterations=    11 aa      1.75860        0.329027       -0.496329    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82524595     iterations=     5 aa     -1.17759         1.87885       -0.343421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99309276     iterations=    13 aa     -2.56579        0.504388        -1.72283    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82524595     iterations=    13 aa      1.24979         2.32501        -1.32033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09274799     iterations=     8 aa      1.37132        -1.73006        -1.04887    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82524595     iterations=    10 aa     -1.42585         1.67811       -0.183002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27149601     iterations=    14 aa     -1.39861        0.361825       -0.829495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99309276     iterations=     9 aa     0.457537        -1.96724        0.557005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24779114     iterations=     8 aa     0.599992        -1.20438         1.01670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27149601     iterations=    12 aa     -1.38515       -0.175845       -0.202500    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82524595     iterations=    20 aa     -2.21306        0.433013        0.563069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04526289     iterations=     8 aa     -1.39021         1.23504         1.14551    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82524595     iterations=     8 aa     -2.24468        0.321349        0.617085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11187359     iterations=    12 aa     0.131545        0.182837         1.28895    
guidesymopt> BEST orientation guidesym value     -20.82524595     for aa     -2.244681184        0.3213489795        0.6170852369     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3313324     RMS=    0.7765981458E-02
guidesymcheck> mean and sd:         0.4636223530        0.3660604089 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4507084582        0.3775452908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.2714645163        3.0354570193       -3.7464830257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15920 E=    -120.308412450116     steps=  119 RMS= 0.66067E-02 Markov E=    -121.331332395510     t=      977.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15921 E=    -121.216618655693     steps=  104 RMS= 0.60729E-02 Markov E=    -121.331332395510     t=      977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15922 E=    -121.331465769328     steps=  107 RMS= 0.75511E-02 Markov E=    -121.331332395510     t=      977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15923 E=    -120.587057060487     steps=   63 RMS= 0.79913E-02 Markov E=    -121.331465769328     t=      978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15924 E=    -119.144929842979     steps=  114 RMS= 0.71713E-02 Markov E=    -121.331465769328     t=      978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15925 E=    -119.885260856006     steps=   81 RMS= 0.75955E-02 Markov E=    -121.331465769328     t=      978.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15926 E=    -119.026931109972     steps=  146 RMS= 0.72929E-02 Markov E=    -121.331465769328     t=      978.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15927 E=    -120.627153307639     steps=   56 RMS= 0.69061E-02 Markov E=    -121.331465769328     t=      978.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15928 E=    -120.537442020749     steps=   86 RMS= 0.74887E-02 Markov E=    -121.331465769328     t=      978.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15929 E=    -121.332393977003     steps=   63 RMS= 0.74802E-02 Markov E=    -121.331465769328     t=      978.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15930 E=    -120.049070434759     steps=  126 RMS= 0.67780E-02 Markov E=    -121.332393977003     t=      978.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15931 E=    -120.325094181246     steps=  118 RMS= 0.65246E-02 Markov E=    -121.332393977003     t=      978.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15932 E=    -120.307705625919     steps=  139 RMS= 0.73291E-02 Markov E=    -121.332393977003     t=      978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15933 E=    -119.636961819029     steps=   62 RMS= 0.69598E-02 Markov E=    -121.332393977003     t=      978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15934 E=    -121.332634430796     steps=   60 RMS= 0.68149E-02 Markov E=    -121.332393977003     t=      978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15935 E=    -121.237768951275     steps=   91 RMS= 0.79918E-02 Markov E=    -121.332634430796     t=      978.6
guidesymopt> initial guidesym value for identity orientation=    -19.99414000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04750930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19453887     iterations=     9 aa      1.49804       -0.943841         1.07646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41913004     iterations=    10 aa    -0.301278        0.628474        -1.08117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23605294     iterations=    10 aa     -1.68069       -0.986520        0.951410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18748447     iterations=     7 aa    -0.420591         2.40542        0.219775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14116193     iterations=    24 aa     -1.21379       -0.730912        0.619210E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23605294     iterations=     8 aa    -0.205432         2.27116        -1.68868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22061739     iterations=    11 aa     -2.61964        0.598531E-01   -0.430091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47136653     iterations=    15 aa    -0.942391         1.94505        0.860856E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58513445     iterations=    15 aa      2.24286        0.413153        0.992742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65189637     iterations=     6 aa      2.46190       -0.343779        -1.21532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18052895     iterations=     8 aa     -2.95215        0.295876       -0.139569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08128877     iterations=    11 aa     0.710131         1.57242        0.528853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17894405     iterations=    11 aa    -0.151011        -1.41834       -0.344698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09219155     iterations=     6 aa      1.60839         1.47484        0.931748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18052895     iterations=     7 aa     0.148737        0.132038        0.648505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13719718     iterations=    11 aa      2.48944        0.555537         1.76625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65189637     iterations=    16 aa    -0.629945       -0.753373       -0.276136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65189637     iterations=     7 aa    -0.371294       -0.909565        0.291303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39337690     iterations=    18 aa     -1.39247        0.849790        -1.11976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39337690     iterations=    11 aa      1.49001       -0.882603        -1.05756    
guidesymopt> BEST orientation guidesym value     -21.04750930     for aa     -1.827215729         1.212796622        0.1184056949     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2377690     RMS=    0.7991781902E-02
guidesymcheck> mean and sd:         0.4410250007        0.3506638944 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4352868533        0.3939448894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4284878556        3.3685526055       -3.7168772645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15936 E=    -121.332157393729     steps=   89 RMS= 0.62793E-02 Markov E=    -121.237768951275     t=      978.7
guidesymopt> initial guidesym value for identity orientation=    -20.02598105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01481679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45102273     iterations=    12 aa     -1.02310         1.91417        0.136695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12026402     iterations=    13 aa    -0.158979       -0.526991E-01   -0.736078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41415195     iterations=    19 aa     -1.44583       -0.452114        0.218701    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35293815     iterations=     8 aa     0.927302        -1.25915        -2.25601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62522262     iterations=    13 aa     -1.90750       -0.874444       -0.493066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62522262     iterations=    13 aa     0.179814         1.12391         1.03956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62522262     iterations=    16 aa     0.850858        0.673304       -0.293367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63570112     iterations=     8 aa     0.464598         1.22669        -2.19751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23616173     iterations=    10 aa    -0.260270E-01     2.02728         1.47926    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01481679     iterations=    13 aa     0.284435       -0.957249        -1.08678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62522262     iterations=    16 aa     0.963573        0.528380       -0.594953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02849439     iterations=    11 aa    -0.305124         2.86631       -0.508354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23935914     iterations=     9 aa    -0.710969        -1.10687       -0.722178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66175075     iterations=    16 aa      2.03122        0.945148       -0.649634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23616173     iterations=     7 aa     -1.14373         1.51148        -2.25312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62522262     iterations=    15 aa    -0.429204         1.22379         1.90244    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01481679     iterations=    20 aa     -1.92458         1.07386        0.205046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93140914     iterations=     7 aa      1.78460        -2.22120       -0.514633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63570112     iterations=    16 aa     -1.06563       -0.957880         2.51734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28419308     iterations=    11 aa      1.10070        0.980109         1.71564    
guidesymopt> BEST orientation guidesym value     -21.01481679     for aa    -0.8483142277         2.085357678       -0.5442151837     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3321574     RMS=    0.6279301872E-02
guidesymcheck> mean and sd:         0.4359567001        0.3602821905 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317098495        0.3895760818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3580162550        3.1530790817       -3.7421255904
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15937 E=    -120.940949363764     steps=  129 RMS= 0.78352E-02 Markov E=    -121.332157393729     t=      978.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15938 E=    -118.829539152143     steps=   86 RMS= 0.63008E-02 Markov E=    -121.332157393729     t=      978.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15939 E=    -120.599875234913     steps=   73 RMS= 0.67057E-02 Markov E=    -121.332157393729     t=      978.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15940 E=    -120.433223095563     steps=   62 RMS= 0.58356E-02 Markov E=    -121.332157393729     t=      978.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15941 E=    -121.332067069956     steps=   76 RMS= 0.58470E-02 Markov E=    -121.332157393729     t=      979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15942 E=    -119.859434330061     steps=   76 RMS= 0.62703E-02 Markov E=    -121.332067069956     t=      979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15943 E=    -120.476209777067     steps=   90 RMS= 0.64341E-02 Markov E=    -121.332067069956     t=      979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15944 E=    -121.290545641329     steps=   59 RMS= 0.59931E-02 Markov E=    -121.332067069956     t=      979.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15945 E=    -119.879773557525     steps=  128 RMS= 0.46731E-02 Markov E=    -121.332067069956     t=      979.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15946 E=    -119.024878486700     steps=   81 RMS= 0.70688E-02 Markov E=    -121.332067069956     t=      979.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15947 E=    -119.073355566876     steps=  149 RMS= 0.68542E-02 Markov E=    -121.332067069956     t=      979.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15948 E=    -119.959638037758     steps=  102 RMS= 0.71751E-02 Markov E=    -121.332067069956     t=      979.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15949 E=    -118.780787684734     steps=  150 RMS= 0.64429E-02 Markov E=    -121.332067069956     t=      979.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15950 E=    -120.843471075359     steps=   72 RMS= 0.68463E-02 Markov E=    -121.332067069956     t=      979.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15951 E=    -120.039018440063     steps=  104 RMS= 0.75846E-02 Markov E=    -121.332067069956     t=      979.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15952 E=    -121.291069235319     steps=   66 RMS= 0.72995E-02 Markov E=    -121.332067069956     t=      979.6
guidesymopt> initial guidesym value for identity orientation=    -20.15495600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34157501    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66966042     iterations=     8 aa     -1.80856         1.88042         1.33803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73591489     iterations=    12 aa      1.22134        -1.08759        -2.67491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32401284     iterations=    10 aa     -1.00359       -0.678475       -0.185669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34157501     iterations=    26 aa    -0.801072        -3.14687       -0.141402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22569343     iterations=    13 aa     -1.72346       -0.711862E-01    -2.22982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14541837     iterations=     9 aa    -0.383416         1.65026        0.192167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48853469     iterations=    14 aa     -1.52581        0.262098       -0.525021    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13563730     iterations=    16 aa     -2.34895       -0.301305        0.871589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66966042     iterations=     8 aa     -1.17663        0.151550        -2.02944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48853469     iterations=    12 aa     -1.25104       -0.961636        0.785570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73591489     iterations=    12 aa      1.21603        0.307497E-01    -1.44687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48853469     iterations=    12 aa      1.01810        -1.67250        -1.73192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22569343     iterations=     9 aa     -1.33766       -0.649918        -1.60445    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13563730     iterations=    19 aa     -2.00421        -1.81431         1.34208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24733318     iterations=     8 aa     -1.95403        -1.38130       -0.878942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66966042     iterations=    14 aa    -0.397329       -0.887816        0.290149    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13563730     iterations=    29 aa     0.490055       -0.808145       -0.608560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32401284     iterations=    13 aa      1.14762         1.57085        0.318599    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13563730     iterations=    10 aa     0.797146       -0.483969        0.280709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00288210     iterations=     9 aa    -0.103476E-01    -1.98997        0.219538    
guidesymopt> BEST orientation guidesym value     -21.13563730     for aa     -2.348953067       -0.3013053756        0.8715890061     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2910692     RMS=    0.7299482222E-02
guidesymcheck> mean and sd:         0.4081231101        0.3243933723 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4185510481        0.3978925136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3932902706        3.1183777523       -3.7192198716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15953 E=    -119.738858371889     steps=  110 RMS= 0.68399E-02 Markov E=    -121.291069235319     t=      979.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15954 E=    -119.488924742502     steps=   75 RMS= 0.73189E-02 Markov E=    -121.291069235319     t=      979.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15955 E=    -120.010173286579     steps=  127 RMS= 0.44868E-02 Markov E=    -121.291069235319     t=      979.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15956 E=    -121.318119589838     steps=   76 RMS= 0.71246E-02 Markov E=    -121.291069235319     t=      979.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.09646667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27360577    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46430118     iterations=    17 aa    -0.511791         2.02144        -2.17992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32592031     iterations=    15 aa      1.25675         1.16597        -1.68568    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67565880     iterations=    15 aa      1.03579        -2.15075         1.34783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64052494     iterations=    13 aa      2.00967        0.985325       -0.589382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31328602     iterations=     9 aa     -1.55614        -1.17693        -1.31799    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08593957     iterations=    14 aa    -0.296794         2.31221       -0.790385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26889839     iterations=    10 aa    -0.857663        -1.07390        0.624681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46430118     iterations=    14 aa     0.579423         1.81985         1.62285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31328602     iterations=    11 aa      1.79829       -0.938341         1.50500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25667197     iterations=    17 aa      1.27025        0.336359E-01    0.532605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70545228     iterations=    13 aa     -1.11978        0.511204E-01     1.18956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32592031     iterations=    16 aa     0.260701        -1.66778       -0.134031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02923700     iterations=    23 aa      1.82371       -0.837865        -1.96718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64052494     iterations=    11 aa     -2.78603         1.06248         1.52505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48015152     iterations=    17 aa      1.18778       -0.939587E-01     2.01953    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08593957     iterations=    12 aa     0.956656       -0.185054        0.951395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94137131     iterations=     8 aa     0.856012         1.78396         2.06244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20743075     iterations=     9 aa     0.490682        -1.24939        0.902012    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08593957     iterations=    13 aa     0.262100       -0.953131        -1.10043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64052494     iterations=    12 aa    -0.975132       -0.338889        -1.18632    
guidesymopt> BEST orientation guidesym value     -21.08593957     for aa    -0.2967938174         2.312206511       -0.7903845490     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3181196     RMS=    0.7124598994E-02
guidesymcheck> mean and sd:         0.4128257234        0.3263244504 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4217271550        0.3975210270 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4447530958        3.2008219680       -3.7214929349
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15957 E=    -119.879982101323     steps=   87 RMS= 0.60766E-02 Markov E=    -121.318119589838     t=      979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15958 E=    -121.316774093407     steps=   66 RMS= 0.73811E-02 Markov E=    -121.318119589838     t=      979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15959 E=    -120.298874721793     steps=   87 RMS= 0.72658E-02 Markov E=    -121.316774093407     t=      980.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15960 E=    -121.316611108249     steps=  120 RMS= 0.75899E-02 Markov E=    -121.316774093407     t=      980.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15961 E=    -120.684033257521     steps=  129 RMS= 0.64916E-02 Markov E=    -121.316611108249     t=      980.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15962 E=    -121.315437346441     steps=   69 RMS= 0.71237E-02 Markov E=    -121.316611108249     t=      980.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15963 E=    -119.882770602551     steps=   80 RMS= 0.63278E-02 Markov E=    -121.315437346441     t=      980.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15964 E=    -118.521889314077     steps=  125 RMS= 0.56443E-02 Markov E=    -121.315437346441     t=      980.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15965 E=    -120.650247455394     steps=   65 RMS= 0.60998E-02 Markov E=    -121.315437346441     t=      980.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15966 E=    -118.847681775086     steps=  100 RMS= 0.74155E-02 Markov E=    -121.315437346441     t=      980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15967 E=    -120.697449107710     steps=  130 RMS= 0.77722E-02 Markov E=    -121.315437346441     t=      980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15968 E=    -121.312979265466     steps=   83 RMS= 0.61868E-02 Markov E=    -121.315437346441     t=      980.5
guidesymopt> initial guidesym value for identity orientation=    -19.96083458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00887886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50291517     iterations=     7 aa     -1.01832        -1.18267         2.69400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65830177     iterations=    13 aa    -0.335727       -0.899926        0.413898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65830177     iterations=    13 aa      2.20351        0.660284       -0.763343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04293252     iterations=     8 aa      2.04947        0.415812        0.308740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65830177     iterations=     9 aa     -1.03760       -0.195616        -1.47186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14686686     iterations=     7 aa     -2.01287       -0.694979        -1.70646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10288315     iterations=    18 aa      1.91281       -0.483365        -1.46607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32106505     iterations=    12 aa     -2.00704        0.362577       -0.740877    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00887886     iterations=    17 aa      1.02725        0.445433E-01     1.35261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65830177     iterations=    11 aa      2.30021        0.423510       -0.872171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90126831     iterations=    12 aa     0.734340        0.976003       -0.802220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20655934     iterations=     8 aa      1.72626        0.897714        -2.05996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97835114     iterations=     8 aa     -1.77182        -1.94997       -0.577695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91367414     iterations=    13 aa     -2.69267         1.15093        0.298405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37590221     iterations=    16 aa      1.37687        0.944003        0.652648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35503871     iterations=     9 aa     -1.51490        -2.48452       -0.957699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29695090     iterations=    11 aa    -0.966659         1.37412         2.66628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37590221     iterations=    20 aa      1.56681        0.454983        0.167232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52593630     iterations=    13 aa    -0.959708        -1.82993        0.334125    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00887886     iterations=    15 aa      1.05624        0.352429         1.85339    
guidesymopt> BEST orientation guidesym value     -21.00887886     for aa      1.027245719        0.4454331594E-01     1.352613271     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3129793     RMS=    0.6186845750E-02
guidesymcheck> mean and sd:         0.4300110273        0.4213236873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.7121901942        2.7121901942       -3.7437467293
guidesymcheck> mean and sd:         0.4313037210        0.3710729236 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15969 E=    -118.792962788376     steps=   79 RMS= 0.79978E-02 Markov E=    -121.312979265466     t=      980.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15970 E=    -120.391849995252     steps=  130 RMS= 0.61554E-02 Markov E=    -121.312979265466     t=      980.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15971 E=    -121.345778729529     steps=   56 RMS= 0.71886E-02 Markov E=    -121.312979265466     t=      980.7
guidesymopt> initial guidesym value for identity orientation=    -19.95848963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81019689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81019689     iterations=    10 aa     -2.20645        -1.29766         1.23284    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81019689     iterations=    13 aa      1.10849         2.35756        -1.28279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17920834     iterations=     7 aa      2.18528        0.287311         1.98446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44211487     iterations=    11 aa    -0.932384        0.504348        0.358378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26869866     iterations=    27 aa     0.719450         1.71941         1.48572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08153936     iterations=    16 aa      2.95789       -0.744065       -0.155370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22517608     iterations=    17 aa    -0.221068        -1.14656        0.165578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44211487     iterations=     7 aa      1.50436        -1.44962       -0.887296E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26869866     iterations=    10 aa     -1.35575       -0.723465        0.507790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30445892     iterations=     9 aa     0.629433         1.10985         1.18232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07740227     iterations=     8 aa     0.407610        0.152136         1.19779    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08153936     iterations=    13 aa     0.108099       -0.172766         3.02667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26671072     iterations=     8 aa    -0.456576E-02     1.90520        0.175513    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81019689     iterations=    16 aa    -0.896527         2.05858       -0.504865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20008308     iterations=     7 aa     -1.34716       -0.512477       -0.723436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53539867     iterations=    12 aa      1.95847        -1.83656         1.62084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01704127     iterations=     8 aa    -0.967412       -0.589218E-01     3.06705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01704127     iterations=    10 aa      2.68290       -0.870110        0.841045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44211487     iterations=     8 aa     -1.07633        -1.02485         2.53783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07953267     iterations=    12 aa    -0.665001        -2.87533        0.507400    
guidesymopt> BEST orientation guidesym value     -20.81019689     for aa    -0.8965267037         2.058575608       -0.5048651199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3457787     RMS=    0.7188624178E-02
guidesymcheck> mean and sd:         0.4719076816        0.3814767069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508733062        0.4051479330 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.6183819664        3.4252393231       -3.7476599798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15972 E=    -120.144257317699     steps=  100 RMS= 0.69903E-02 Markov E=    -121.345778729529     t=      980.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15973 E=    -120.918743558712     steps=  166 RMS= 0.74534E-02 Markov E=    -121.345778729529     t=      980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15974 E=    -120.761135456933     steps=   85 RMS= 0.68898E-02 Markov E=    -121.345778729529     t=      980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15975 E=    -120.849188318497     steps=   77 RMS= 0.60844E-02 Markov E=    -121.345778729529     t=      980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15976 E=    -120.025281708359     steps=   73 RMS= 0.64294E-02 Markov E=    -121.345778729529     t=      981.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15977 E=    -120.256882483824     steps=   83 RMS= 0.65674E-02 Markov E=    -121.345778729529     t=      981.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15978 E=    -121.104345531250     steps=   80 RMS= 0.61114E-02 Markov E=    -121.345778729529     t=      981.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15979 E=    -121.315182799728     steps=   91 RMS= 0.78924E-02 Markov E=    -121.345778729529     t=      981.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15980 E=    -120.919277870380     steps=   84 RMS= 0.65324E-02 Markov E=    -121.345778729529     t=      981.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15981 E=    -120.027778584770     steps=   81 RMS= 0.66122E-02 Markov E=    -121.345778729529     t=      981.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15982 E=    -121.312150368217     steps=   62 RMS= 0.66707E-02 Markov E=    -121.345778729529     t=      981.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15983 E=    -121.339975058557     steps=   61 RMS= 0.68974E-02 Markov E=    -121.345778729529     t=      981.3
guidesymopt> initial guidesym value for identity orientation=    -19.97202629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15762052    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22677345     iterations=     9 aa     0.839677        -1.06668         1.64086    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66242832     iterations=    11 aa    -0.643118         2.18670       -0.628214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42592019     iterations=    25 aa     -2.18308        -1.83987        -1.63064    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37863296     iterations=    11 aa     -2.56507        0.587885       -0.755939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42592019     iterations=    14 aa     -1.17518       -0.253382         1.67687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64636955     iterations=    15 aa      2.05766        0.770393       -0.392431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20057970     iterations=    10 aa      1.02421         1.55106        0.685715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64636955     iterations=    23 aa      1.65810         1.40009       -0.247999E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92513010     iterations=     7 aa      1.30343         2.24712        0.957399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27679190     iterations=     6 aa      1.10191        0.242560         1.18971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43530337     iterations=     6 aa     0.802300E-01     1.16204         1.23861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16622504     iterations=     8 aa    -0.684083         1.75882        -2.30315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22677345     iterations=     9 aa    -0.317000         1.97831        0.572396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20897153     iterations=     8 aa     -1.50760         1.81592         2.00295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18384977     iterations=    12 aa      1.44147        -1.03724         1.01260    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13089434     iterations=    11 aa     -1.25644       -0.315441         2.37091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15762052     iterations=     9 aa      2.74188        -1.32669       -0.242026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22677345     iterations=    13 aa      2.20687        0.446178        -1.34143    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66242832     iterations=    12 aa     -1.81036         1.26138        0.112207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37863296     iterations=    12 aa    -0.552760        -2.47755        0.544536    
guidesymopt> BEST orientation guidesym value     -20.66242832     for aa    -0.6431177564         2.186703526       -0.6282135916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3399751     RMS=    0.6897375418E-02
guidesymcheck> mean and sd:         0.5041358162        0.4085109929 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4735462333        0.4112255827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4339498159        3.1687355877       -3.7430665499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15984 E=    -120.612368634581     steps=   94 RMS= 0.59352E-02 Markov E=    -121.339975058557     t=      981.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15985 E=    -120.443645617440     steps=   92 RMS= 0.76118E-02 Markov E=    -121.339975058557     t=      981.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15986 E=    -120.297861015154     steps=   73 RMS= 0.61529E-02 Markov E=    -121.339975058557     t=      981.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15987 E=    -120.577509364728     steps=   63 RMS= 0.76692E-02 Markov E=    -121.339975058557     t=      981.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15988 E=    -120.638140806773     steps=   85 RMS= 0.57298E-02 Markov E=    -121.339975058557     t=      981.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15989 E=    -119.904470690347     steps=  126 RMS= 0.75301E-02 Markov E=    -121.339975058557     t=      981.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15990 E=    -119.420315126444     steps=   84 RMS= 0.60196E-02 Markov E=    -121.339975058557     t=      981.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15991 E=    -121.341697325896     steps=   60 RMS= 0.68529E-02 Markov E=    -121.339975058557     t=      981.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15992 E=    -121.290461935061     steps=   92 RMS= 0.55568E-02 Markov E=    -121.341697325896     t=      981.7
guidesymopt> initial guidesym value for identity orientation=    -19.94845383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27356040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22329411     iterations=     8 aa     -3.01748        -1.11529       -0.324433    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37155094     iterations=    14 aa     -1.71927        -1.71811       -0.709555E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09509475     iterations=    13 aa     -1.94790       -0.529410        0.811531    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37155094     iterations=    20 aa     -2.56801        0.949544       -0.955676    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57069463     iterations=    15 aa     0.839125       -0.461487        0.987557    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57069463     iterations=    10 aa    -0.648256       -0.929476        -2.09380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16646778     iterations=    14 aa     -1.46839        -1.31180        -1.51611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19154380     iterations=     8 aa      2.54887        -1.47498       -0.260860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01706309     iterations=     9 aa      2.12407       -0.990176         1.59927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37155094     iterations=    15 aa    -0.767814        0.732304         2.84811    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57069463     iterations=    19 aa    -0.995545       -0.809062        -2.57556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17467766     iterations=    10 aa     0.682196E-01     1.92249        0.279329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09509475     iterations=    12 aa      1.22057        0.494525         1.27717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10457574     iterations=     9 aa    -0.515373        0.567970         1.29562    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57069463     iterations=    11 aa     -2.44861        -1.33982         1.37437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17467766     iterations=     8 aa     -1.00418       -0.832838        -1.09868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13181648     iterations=     6 aa    -0.295487        -2.22758         1.35626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37155094     iterations=    11 aa     -2.53273         1.12584       -0.988305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43490717     iterations=     8 aa    -0.305226        -1.29003         1.14742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21442160     iterations=     8 aa    -0.308891        0.127933        0.531804    
guidesymopt> BEST orientation guidesym value     -20.57069463     for aa     0.8391248711       -0.4614865955        0.9875566874     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2904619     RMS=    0.5556848201E-02
guidesymcheck> mean and sd:         0.4735166006        0.3227451284 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4715494802        0.3368198005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15993 E=    -119.597990603116     steps=  128 RMS= 0.73418E-02 Markov E=    -121.290461935061     t=      981.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15994 E=    -120.446185844570     steps=  129 RMS= 0.70272E-02 Markov E=    -121.290461935061     t=      981.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15995 E=    -121.124115028081     steps=   53 RMS= 0.65895E-02 Markov E=    -121.290461935061     t=      982.0
guidesymopt> initial guidesym value for identity orientation=    -20.22273381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65228387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58095482     iterations=    17 aa    -0.738601        0.625827        0.206230    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65228387     iterations=    23 aa     -2.51569       -0.634415         1.20101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27570434     iterations=     8 aa    -0.454850         1.40040        0.252128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14119234     iterations=    12 aa     0.273204        0.402455         2.92440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07398516     iterations=    11 aa      2.05539       -0.382429E-01    0.847650E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65228387     iterations=    15 aa     0.224645E-01   -0.953595        -1.02014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27511511     iterations=    14 aa    -0.890186       -0.787911       -0.884037    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65228387     iterations=    19 aa     0.511911       -0.751496        0.454302E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65228387     iterations=    13 aa    -0.994172         2.00195       -0.122795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07398516     iterations=     9 aa    -0.395889        -1.42634         2.40892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95184355     iterations=     9 aa      1.83786        -1.59339        0.994299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42611630     iterations=    31 aa     -2.56822        0.901715       -0.962223    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70013925     iterations=     9 aa      1.23180         1.09157        -2.52498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27511511     iterations=     8 aa    -0.856398       -0.815337       -0.820233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27678257     iterations=    21 aa     -1.02381        -1.84561        0.922649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51736629     iterations=    10 aa    -0.629821        -2.02832        0.568976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51736629     iterations=     6 aa    -0.248207         1.21486         1.73100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65228387     iterations=     7 aa     -1.88939         1.25808        0.441994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67200634     iterations=    11 aa    -0.922705       -0.428236       -0.443579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67200634     iterations=    16 aa      1.40539         1.61486        0.208173    
guidesymopt> BEST orientation guidesym value     -20.70013925     for aa      1.231801726         1.091571036        -2.524980014     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1241150     RMS=    0.6589511120E-02
guidesymcheck> mean and sd:         0.5236516436        0.4475826494 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5100457790        0.4326790750 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.2010470207        2.9478586035       -3.7155340567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15996 E=    -119.111692616169     steps=  146 RMS= 0.65235E-02 Markov E=    -121.124115028081     t=      982.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      15997 E=    -121.189678075265     steps=   82 RMS= 0.54985E-02 Markov E=    -121.124115028081     t=      982.1
guidesymopt> initial guidesym value for identity orientation=    -20.33330701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82251193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36329543     iterations=    12 aa     0.306482        0.170946         2.44986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49951940     iterations=    10 aa      2.25738        -2.03747       -0.113969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34900555     iterations=     8 aa      1.37623         1.00299       -0.114817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49951940     iterations=     8 aa      2.90960       -0.808138       -0.346331E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96416750     iterations=    17 aa    -0.545271       -0.834874        0.429481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40471620     iterations=    14 aa    -0.879633        -1.95650        0.942392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82251193     iterations=    16 aa      1.14872        0.308295         2.29208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94496206     iterations=     9 aa      1.04408         1.00439         2.73560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94496206     iterations=    11 aa    -0.908638E-01    -1.09602        -1.59418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26216436     iterations=     8 aa     -1.73181        -1.16807        -1.00181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92516819     iterations=    14 aa      1.09808        -1.66847       -0.100504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28216773     iterations=     5 aa     -1.31790        0.538909       -0.137920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92516819     iterations=    13 aa    -0.474605         1.05341       -0.420394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10509555     iterations=     5 aa     -1.75430       -0.653859        -1.14325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37604574     iterations=    12 aa     0.939821         1.50053        -1.16370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38473127     iterations=     7 aa     -2.07168        -1.78649       -0.635405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38648729     iterations=    20 aa     -1.40102         1.05904       -0.953004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56560561     iterations=     7 aa     -1.99263         1.67627        -1.30880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28216773     iterations=     8 aa      1.68764        0.722561         1.03004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08164738     iterations=     9 aa     -1.78705        -1.59053        0.731155    
guidesymopt> BEST orientation guidesym value     -20.96416750     for aa    -0.5452712688       -0.8348735494        0.4294806502     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1896781     RMS=    0.5498548625E-02
guidesymcheck> mean and sd:         0.4193264321        0.2637034827 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373642831        0.3115463208 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.4069812621        1.5703576778       -3.3176216641
      15        1.6629039554        2.2261065125       -3.5352782601
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15998 E=     -120.9640511774 steps=  115 RMS= 0.74371E-02                               t=      982.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      15999 E=     -120.4149686477 steps=   76 RMS= 0.63485E-02                               t=      982.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16000 E=    -119.704701936026     steps=   85 RMS= 0.70632E-02 Markov E=    -121.189678075265     t=      982.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16001 E=    -118.958296470550     steps=  118 RMS= 0.72659E-02 Markov E=    -121.189678075265     t=      982.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16002 E=    -119.152409103316     steps=  169 RMS= 0.64640E-02 Markov E=    -121.189678075265     t=      982.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16003 E=    -120.265817277637     steps=  131 RMS= 0.65992E-02 Markov E=    -121.189678075265     t=      982.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16004 E=    -120.499940291668     steps=  106 RMS= 0.67319E-02 Markov E=    -121.189678075265     t=      982.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16005 E=    -120.094876019463     steps=  115 RMS= 0.77308E-02 Markov E=    -121.189678075265     t=      982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16006 E=    -120.441067864951     steps=   83 RMS= 0.57255E-02 Markov E=    -121.189678075265     t=      982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16007 E=    -121.130574451191     steps=   61 RMS= 0.69837E-02 Markov E=    -121.189678075265     t=      982.7
guidesymopt> initial guidesym value for identity orientation=    -20.35394996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92053857    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98716146     iterations=     7 aa     -1.11623        0.409355         1.01745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80209403     iterations=     7 aa    -0.643921       -0.914343        -2.13618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58253572     iterations=     6 aa     -2.12387         2.23107       -0.313909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48631067     iterations=     8 aa     -1.51928         1.83338        -1.47200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92053857     iterations=     9 aa    -0.608955         1.24896         2.15408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35446223     iterations=     9 aa    -0.391995         1.96829         1.19951    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99113548     iterations=    13 aa     0.735518       -0.625117        0.101120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41449339     iterations=     9 aa     -2.62096        0.128933       -0.979234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64225783     iterations=    10 aa     0.376627         2.20137         1.14788    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06536167     iterations=    17 aa    -0.512381       -0.840641        0.578679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40446682     iterations=    11 aa    -0.157828        0.425167        -1.04075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19989236     iterations=    15 aa    -0.512738        -2.13242       -0.147541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36446373     iterations=     7 aa      1.17576        -2.30937        0.327104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64225783     iterations=    12 aa    -0.518605E-01    -1.35151         1.89152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49458491     iterations=     9 aa     -1.15474       -0.511377        -1.46679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34766119     iterations=     8 aa     0.816641        -1.71329        -1.17337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49432471     iterations=    25 aa     -2.03530       -0.521872        -2.25543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53381535     iterations=    12 aa      1.10561        -1.37931        0.948964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24979943     iterations=     9 aa      2.73074       -0.409077        0.756832    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06536167     iterations=    19 aa     -1.05840        0.422799E-01    -1.36917    
guidesymopt> BEST orientation guidesym value     -21.06536167     for aa     -1.058403221        0.4227990133E-01    -1.369168503     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1305745     RMS=    0.6983685983E-02
guidesymcheck> mean and sd:         0.4146055723        0.2722350749 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4186446020        0.2951902564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4856695674        2.0300619078       -3.1732163389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16008 E=    -121.176544250612     steps=   78 RMS= 0.64815E-02 Markov E=    -121.130574451191     t=      982.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.38246694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10551261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09417784     iterations=    13 aa    -0.978877        -2.08816        -1.32097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69867775     iterations=    11 aa      1.33755         2.08014        0.556684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52335842     iterations=     8 aa     -1.05583        -1.39769         1.29279    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14368729     iterations=    17 aa      2.15063        -1.39574        -1.23981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10551261     iterations=    14 aa     -1.62638        -1.28123       -0.142382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38099356     iterations=     8 aa    -0.621627         1.17680         1.22023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92205266     iterations=    11 aa     -1.99516         1.12517        0.505934    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14368729     iterations=    13 aa    -0.505334         2.43344         1.13579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52335842     iterations=    15 aa      1.00559        -1.51477        -1.61237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92205266     iterations=    15 aa     0.976362       -0.195969         1.46135    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14368729     iterations=    14 aa     -1.04193        0.491892        -2.01936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10551261     iterations=    23 aa     -1.67787        -1.21722       -0.191029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09417784     iterations=    11 aa      1.29758         1.06482        -2.62449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38099356     iterations=     9 aa      2.63686       -0.332356         1.87688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52186565     iterations=     8 aa     0.885135        -1.05977         1.72832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06371241     iterations=    11 aa      2.51678         1.59893        -1.54395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45611158     iterations=     9 aa     -1.64214        -2.08473       -0.499172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38099356     iterations=    10 aa     0.824669        -1.82828        0.856726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24302343     iterations=     8 aa     -1.70390        0.260831        -1.60743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52186565     iterations=    12 aa    -0.185596         1.98571        0.519284    
guidesymopt> BEST orientation guidesym value     -21.14368729     for aa    -0.5053338043         2.433441596         1.135793880     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1765443     RMS=    0.6481456917E-02
guidesymcheck> mean and sd:         0.4100134568        0.2677205071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4232019864        0.2910553629 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16009 E=    -120.272506666245     steps=  117 RMS= 0.68272E-02 Markov E=    -121.176544250612     t=      982.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16010 E=    -120.356455557170     steps=   78 RMS= 0.59204E-02 Markov E=    -121.176544250612     t=      983.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16011 E=    -120.400651938255     steps=   84 RMS= 0.57367E-02 Markov E=    -121.176544250612     t=      983.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16012 E=    -120.787379240061     steps=   91 RMS= 0.57933E-02 Markov E=    -121.176544250612     t=      983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16013 E=    -121.176885833296     steps=   83 RMS= 0.78719E-02 Markov E=    -121.176544250612     t=      983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16014 E=    -121.177224194115     steps=   58 RMS= 0.62510E-02 Markov E=    -121.176885833296     t=      983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16015 E=    -119.087968880748     steps=   77 RMS= 0.66350E-02 Markov E=    -121.177224194115     t=      983.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16016 E=    -119.815745477453     steps=   92 RMS= 0.68258E-02 Markov E=    -121.177224194115     t=      983.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16017 E=    -119.573560261068     steps=   81 RMS= 0.50019E-02 Markov E=    -121.177224194115     t=      983.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16018 E=    -121.176524615034     steps=   96 RMS= 0.77101E-02 Markov E=    -121.177224194115     t=      983.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16019 E=    -120.734807140044     steps=   65 RMS= 0.69456E-02 Markov E=    -121.176524615034     t=      983.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16020 E=    -120.902014157944     steps=   60 RMS= 0.45113E-02 Markov E=    -121.176524615034     t=      983.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16021 E=    -120.207391550909     steps=  150 RMS= 0.78721E-02 Markov E=    -121.176524615034     t=      983.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16022 E=    -120.565013873850     steps=  107 RMS= 0.72523E-02 Markov E=    -121.176524615034     t=      983.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16023 E=    -119.661004721840     steps=   68 RMS= 0.72204E-02 Markov E=    -121.176524615034     t=      983.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16024 E=    -120.470718322020     steps=  113 RMS= 0.67550E-02 Markov E=    -121.176524615034     t=      983.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16025 E=    -120.676600208302     steps=   76 RMS= 0.71070E-02 Markov E=    -121.176524615034     t=      983.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16026 E=    -118.905844139822     steps=   60 RMS= 0.63987E-02 Markov E=    -121.176524615034     t=      983.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16027 E=    -120.420885274703     steps=   94 RMS= 0.63945E-02 Markov E=    -121.176524615034     t=      983.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16028 E=    -120.380601111842     steps=  123 RMS= 0.67427E-02 Markov E=    -121.176524615034     t=      983.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16029 E=    -121.176927498596     steps=   51 RMS= 0.73863E-02 Markov E=    -121.176524615034     t=      983.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16030 E=    -121.176694421591     steps=  108 RMS= 0.77179E-02 Markov E=    -121.176927498596     t=      983.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16031 E=    -121.078269830890     steps=  119 RMS= 0.77318E-02 Markov E=    -121.176694421591     t=      984.0
guidesymopt> initial guidesym value for identity orientation=    -20.35330756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07756117    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61424506     iterations=    14 aa     0.339045        0.688262        0.376170E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22949548     iterations=    20 aa     0.578047        -2.87604       -0.824309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40501096     iterations=     9 aa    -0.214542         1.80611        -1.80189    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07756117     iterations=    15 aa      1.14567       -0.186327E-01     1.41791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85117295     iterations=     7 aa     0.745656         1.07425        -2.03689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01659893     iterations=    13 aa     0.909473        -2.03947       -0.322694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64558941     iterations=    12 aa    -0.439027E-01   -0.252823        0.486273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95016545     iterations=    14 aa     -1.02179       -0.199786       -0.858701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33416275     iterations=     7 aa      3.26239       -0.951412        0.168590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47191163     iterations=    13 aa      2.16365        0.415113        -1.39800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01659893     iterations=    13 aa     -1.07872       -0.151778         1.83000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55292499     iterations=     7 aa      1.63816       -0.839908         1.55363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83656167     iterations=    15 aa     -1.15980        -2.21303        0.316157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01659893     iterations=    21 aa    -0.650073        0.662734        0.117313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83656167     iterations=    13 aa     -1.54772        -1.93453        0.154221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61424506     iterations=     8 aa     0.140958        0.765123        0.561052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83656167     iterations=     7 aa    -0.340014        -2.55264        0.592960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99173871     iterations=    11 aa     -1.77866        -2.49610         1.45343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83656167     iterations=     9 aa     -1.69608         2.53193        -1.05337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83656167     iterations=    18 aa     0.533520        -2.64065        0.815950    
guidesymopt> BEST orientation guidesym value     -21.07756117     for aa     -1.380301282       -0.9905667323        -2.936768902     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0782698     RMS=    0.7731782637E-02
guidesymcheck> mean and sd:         0.4332364142        0.3157360612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5919718125        1.5919718125       -3.4375316965
guidesymcheck> mean and sd:         0.4281805949        0.3450761738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3427866584        2.5775411584       -3.7402919414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16032 E=    -119.451300136127     steps=  113 RMS= 0.49556E-02 Markov E=    -121.078269830890     t=      984.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16033 E=    -120.600954739767     steps=   84 RMS= 0.53555E-02 Markov E=    -121.078269830890     t=      984.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16034 E=    -120.687838687678     steps=   87 RMS= 0.78948E-02 Markov E=    -121.078269830890     t=      984.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16035 E=    -121.076951441391     steps=   83 RMS= 0.73114E-02 Markov E=    -121.078269830890     t=      984.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16036 E=    -121.088636651019     steps=   71 RMS= 0.64187E-02 Markov E=    -121.076951441391     t=      984.3
guidesymopt> initial guidesym value for identity orientation=    -20.36039914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17735782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63798143     iterations=    16 aa    -0.596843        0.823418         2.90504    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80931244     iterations=    11 aa    -0.847761E-01     1.13042       -0.871344    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17735782     iterations=    16 aa     -1.59025         1.45296        0.285914E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17735782     iterations=    11 aa     -2.15122        0.533173        0.594916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16509611     iterations=     6 aa     0.680664E-01    0.573861       -0.164948    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17735782     iterations=    11 aa     0.706530         2.33694        -1.17094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57878295     iterations=     8 aa     -1.87605       -0.611820       -0.277614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66758658     iterations=    12 aa     0.864390       -0.126061        -1.38469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80931244     iterations=    10 aa     -1.27381        0.254883E-01     1.75011    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17735782     iterations=    12 aa     -2.25752        0.169542        0.775757    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17735782     iterations=    10 aa     -1.00236        -1.08159        -2.73890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78480449     iterations=     9 aa      2.30414       -0.349303        0.793739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80931244     iterations=     8 aa      2.30710         1.26947         1.59925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90941389     iterations=    17 aa    -0.904792       -0.345399       -0.601413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90941389     iterations=    27 aa      2.20603        0.422722       -0.556935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90941389     iterations=    14 aa     0.975123         2.00604        0.477116    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17735782     iterations=    11 aa     -2.32529       -0.510682         1.06519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80931244     iterations=    15 aa     0.141377         1.16604        -1.21719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41264795     iterations=    10 aa     0.850171        -1.61575        -1.23937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78480449     iterations=    16 aa    -0.284653        0.914122       -0.700994    
guidesymopt> BEST orientation guidesym value     -21.17735782     for aa     -2.257518695        0.1695421632        0.7757568875     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0886367     RMS=    0.6418736237E-02
guidesymcheck> mean and sd:         0.3982660979        0.3116785670 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8636012539        1.8636012539       -3.3824831930
guidesymcheck> mean and sd:         0.4100237575        0.3649245515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3159962297        2.4060733608       -3.5900036097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16037 E=    -119.757642466500     steps=  145 RMS= 0.55034E-02 Markov E=    -121.088636651019     t=      984.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16038 E=    -119.626489988844     steps=  128 RMS= 0.74204E-02 Markov E=    -121.088636651019     t=      984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16039 E=    -120.036178236465     steps=   67 RMS= 0.65064E-02 Markov E=    -121.088636651019     t=      984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16040 E=    -120.209485901303     steps=  100 RMS= 0.79878E-02 Markov E=    -121.088636651019     t=      984.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16041 E=    -121.043880458860     steps=   93 RMS= 0.63290E-02 Markov E=    -121.088636651019     t=      984.6
guidesymopt> initial guidesym value for identity orientation=    -20.29278978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11470346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57066030     iterations=    12 aa     -1.35253       -0.402129       -0.960724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38831590     iterations=    12 aa      1.28211         1.17614        -1.10633    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11470346     iterations=     8 aa     -1.66864         1.35463        0.902389E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76334958     iterations=    11 aa     0.411170E-01     1.14010        -1.06409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36615400     iterations=    12 aa     -1.90634        0.668042       -0.587220    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40395462     iterations=    10 aa     -2.66734        0.315805       -0.999170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32880988     iterations=     7 aa    -0.772278        -2.67856        -1.11138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39881750     iterations=     9 aa      1.34746       -0.269870       -0.111120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78845016     iterations=     6 aa      2.43005        0.364193         1.04965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89100109     iterations=    16 aa      2.31632       -0.401664       -0.933499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36615400     iterations=     7 aa    -0.370135        -2.36864         1.52872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39881750     iterations=    12 aa     0.883806        -1.22864        -1.34469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13214555     iterations=     7 aa     0.115453E-01    -2.56017       -0.341392E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89100109     iterations=    14 aa      2.23892        -1.08205        -1.18180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78845016     iterations=    14 aa     -1.10735       -0.315937         2.10438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78432110     iterations=    16 aa     -1.51049         2.50977        -1.21974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39871893     iterations=    15 aa     0.245146         1.32544       -0.336843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78845016     iterations=     8 aa     0.284262         1.03851        -1.76715    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11470346     iterations=    13 aa     -1.24704        -1.02141        -2.94973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39881750     iterations=    15 aa      1.12098         1.05761         1.45811    
guidesymopt> BEST orientation guidesym value     -21.11470346     for aa     0.9311010359E-01    -1.075391488        -1.320176657     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0438805     RMS=    0.6328956734E-02
guidesymcheck> mean and sd:         0.4314877199        0.3948513682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.4542128049        2.4542128049       -3.4920682940
guidesymcheck> mean and sd:         0.4028501772        0.3168435441 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9537580453        2.0599091294       -3.4017462693
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16042 E=    -120.233377000174     steps=   74 RMS= 0.63414E-02 Markov E=    -121.043880458860     t=      984.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16043 E=    -120.511493820206     steps=   88 RMS= 0.69798E-02 Markov E=    -121.043880458860     t=      984.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16044 E=    -121.043572151763     steps=   62 RMS= 0.77267E-02 Markov E=    -121.043880458860     t=      984.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16045 E=    -120.206473169835     steps=   94 RMS= 0.59920E-02 Markov E=    -121.043572151763     t=      984.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16046 E=    -119.738475421340     steps=  157 RMS= 0.68661E-02 Markov E=    -121.043572151763     t=      984.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16047 E=    -120.778449291709     steps=  131 RMS= 0.41809E-02 Markov E=    -121.043572151763     t=      985.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16048 E=    -120.215569342749     steps=   88 RMS= 0.49810E-02 Markov E=    -121.043572151763     t=      985.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16049 E=    -120.423982548419     steps=   87 RMS= 0.51171E-02 Markov E=    -121.043572151763     t=      985.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16050 E=    -120.202065940302     steps=   88 RMS= 0.64942E-02 Markov E=    -121.043572151763     t=      985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16051 E=    -120.922346573180     steps=   99 RMS= 0.76916E-02 Markov E=    -121.043572151763     t=      985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16052 E=    -119.299146937313     steps=  122 RMS= 0.78534E-02 Markov E=    -121.043572151763     t=      985.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16053 E=    -120.134791050742     steps=  109 RMS= 0.68050E-02 Markov E=    -121.043572151763     t=      985.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16054 E=    -120.735421712035     steps=   72 RMS= 0.79758E-02 Markov E=    -121.043572151763     t=      985.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16055 E=    -119.878883404765     steps=   66 RMS= 0.69065E-02 Markov E=    -121.043572151763     t=      985.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16056 E=    -119.842173095505     steps=   71 RMS= 0.76236E-02 Markov E=    -121.043572151763     t=      985.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16057 E=    -120.353804348115     steps=   93 RMS= 0.65640E-02 Markov E=    -121.043572151763     t=      985.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16058 E=    -120.944477400117     steps=  108 RMS= 0.45273E-02 Markov E=    -121.043572151763     t=      985.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16059 E=    -121.089175501858     steps=   69 RMS= 0.51698E-02 Markov E=    -121.043572151763     t=      985.6
guidesymopt> initial guidesym value for identity orientation=    -20.32389181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19183104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44742849     iterations=    20 aa    -0.394661         3.18141       -0.266819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67778030     iterations=    11 aa     -2.42942        0.319416       -0.686434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42699411     iterations=     8 aa      1.47611        -1.01231         1.65004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43139324     iterations=    12 aa     -1.74423       -0.396007        0.482822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34364114     iterations=    10 aa      1.09569       -0.499821       -0.710541E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67778030     iterations=     9 aa    -0.721877         1.01885         2.93747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42699411     iterations=    12 aa     -1.37122       -0.977556        -1.32686    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19183104     iterations=     9 aa      1.05878       -0.107172         1.20978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35017091     iterations=     8 aa    -0.997329       -0.360979        0.769237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43139324     iterations=    11 aa    -0.166993         2.25340        -1.83007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87465773     iterations=    23 aa      1.90465        -1.95226        -1.41858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47139213     iterations=    15 aa     -2.68990         1.51916        0.457347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42234238     iterations=     8 aa    -0.605100        0.822149        -2.53060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77908212     iterations=     9 aa      2.17904         1.66512         1.67172    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19183104     iterations=     7 aa    -0.901583         1.98647       -0.438729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77908212     iterations=     9 aa     0.379288         1.18343        -1.58737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27080856     iterations=     6 aa    -0.915538E-01   -0.302995        -2.56833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77908212     iterations=    10 aa     -1.37484       -0.740726         2.54552    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19183104     iterations=    18 aa     -1.49983         1.53877       -0.393101E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37358780     iterations=     8 aa      1.18076         1.58264       -0.480234    
guidesymopt> BEST orientation guidesym value     -21.19183104     for aa    -0.9015834682         1.986467147       -0.4387293052     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0891755     RMS=    0.5169763444E-02
guidesymcheck> mean and sd:         0.4020934705        0.3405336376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0945170823        2.0945170823       -3.3873877815
guidesymcheck> mean and sd:         0.4098870679        0.4005677534 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.6156711982        2.7719667758       -3.5842676169
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16060 E=    -119.197394493753     steps=   82 RMS= 0.74548E-02 Markov E=    -121.089175501858     t=      985.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16061 E=    -120.511560488756     steps=  108 RMS= 0.67096E-02 Markov E=    -121.089175501858     t=      985.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16062 E=    -121.088513833069     steps=   95 RMS= 0.63779E-02 Markov E=    -121.089175501858     t=      985.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16063 E=    -120.208556944570     steps=  114 RMS= 0.66244E-02 Markov E=    -121.088513833069     t=      985.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16064 E=    -121.089058623031     steps=   59 RMS= 0.47739E-02 Markov E=    -121.088513833069     t=      985.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16065 E=    -119.935311690775     steps=  115 RMS= 0.75183E-02 Markov E=    -121.089058623031     t=      986.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16066 E=    -118.511139422348     steps=  129 RMS= 0.52467E-02 Markov E=    -121.089058623031     t=      986.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16067 E=    -119.711498234239     steps=  130 RMS= 0.61504E-02 Markov E=    -121.089058623031     t=      986.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16068 E=    -120.106537508805     steps=   98 RMS= 0.64069E-02 Markov E=    -121.089058623031     t=      986.2
guidesymopt> initial guidesym value for identity orientation=    -20.04838012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64504686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29657671     iterations=    10 aa     0.109024         1.59722       -0.339206    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64504686     iterations=    19 aa      1.10959       -0.992655         2.93492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61223778     iterations=     9 aa    -0.225557         1.04984       -0.795399    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64504686     iterations=    16 aa    -0.427455         2.39520         1.02832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64504686     iterations=    11 aa    -0.342532         2.39261        0.997877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46767396     iterations=    15 aa     -1.36066         2.40488        0.969780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44510213     iterations=     9 aa    -0.136186       -0.179507         1.94417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39597560     iterations=     8 aa      1.45092        -1.03117       -0.682878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50600037     iterations=     9 aa      1.28655        0.429341         1.15391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44510213     iterations=    17 aa    -0.168832        0.107053        -1.01952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61223778     iterations=     8 aa     -1.01982        0.392633        0.999072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39597560     iterations=    14 aa     -1.29278        0.606729       -0.476195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44510213     iterations=     8 aa      1.93919         2.31247        0.231575    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71083219     iterations=     9 aa      1.19703        0.248896E-01    -1.42460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33478461     iterations=     9 aa    -0.316188         2.39982         1.71162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30833497     iterations=     7 aa      1.72149         1.42390        0.867120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25873456     iterations=     8 aa     -2.40823        -1.76328       -0.316302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46994575     iterations=    16 aa    -0.131398         1.32768        0.250841    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99437613     iterations=     9 aa     0.390017       -0.894957       -0.544435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46210747     iterations=     6 aa     -1.11478        -1.08389         1.10750    
guidesymopt> BEST orientation guidesym value     -20.99437613     for aa     0.3900172821       -0.8949570942       -0.5444345909     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1065375     RMS=    0.6406861673E-02
guidesymcheck> mean and sd:         0.4618506381        0.3961541531 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.7529845890        1.7529845890       -3.3493763011
      12        1.9464007840        1.9464007840       -3.4626032919
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16069 E=     -120.0897183646 steps=   85 RMS= 0.69378E-02                               t=      986.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16070 E=     -120.1068809625 steps=   37 RMS= 0.54665E-02                               t=      986.3
guidesymcheck> mean and sd:         0.4122456142        0.2945730223 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16071 E=    -119.868023352082     steps=  163 RMS= 0.57704E-02 Markov E=    -120.106537508805     t=      986.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16072 E=    -119.113684251811     steps=  186 RMS= 0.75465E-02 Markov E=    -120.106537508805     t=      986.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16073 E=    -119.758079486846     steps=  152 RMS= 0.71619E-02 Markov E=    -120.106537508805     t=      986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16074 E=    -120.206856936608     steps=   70 RMS= 0.53544E-02 Markov E=    -120.106537508805     t=      986.6
guidesymopt> initial guidesym value for identity orientation=    -19.92711583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54799590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42042294     iterations=     8 aa     0.350409         1.28709       -0.395039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27484307     iterations=     8 aa     -1.33260         1.11071        0.842171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27555805     iterations=    10 aa    -0.476610       -0.593524        0.508690E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54799590     iterations=    14 aa     -1.18085        -2.22619        -1.08027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52459616     iterations=    20 aa     0.171079        -1.07606         1.45582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76616060     iterations=    10 aa     0.995099       -0.215872         1.27530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61930099     iterations=     9 aa    -0.450213        0.582153       -0.405187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30849596     iterations=    10 aa    -0.711904        -1.48854        0.395379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26154532     iterations=    10 aa      2.29294        0.902920       -0.326127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57268926     iterations=    11 aa      1.55621        -1.00990       -0.942076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11261037     iterations=     9 aa      1.88829       -0.813866        0.874026E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52459616     iterations=    10 aa    -0.886946       -0.489469       -0.778379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52459564     iterations=    14 aa     -1.06536        0.459881        -2.13320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52459616     iterations=     7 aa      2.34116        0.870851E-01   -0.978312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44789986     iterations=     7 aa     0.638135        -1.05142        -3.07888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30849596     iterations=    16 aa    -0.503803E-01    -1.73814         1.01943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39297508     iterations=     8 aa     0.152264        0.474887         1.34313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38069839     iterations=    16 aa     -1.13026        -1.43903       -0.714255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27484307     iterations=     7 aa     0.127305         1.69251       -0.587059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52459564     iterations=     8 aa     -1.04374        0.122738        -1.61645    
guidesymopt> BEST orientation guidesym value     -20.76616060     for aa     0.9950990732       -0.2158716030         1.275296543     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2068569     RMS=    0.5354423518E-02
guidesymcheck> mean and sd:         0.4807834972        0.3748721292 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0737043536        2.0737043536       -3.2819668497
guidesymcheck> mean and sd:         0.4415989448        0.2991444033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4746023341        1.7876998885       -3.5598326592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16075 E=    -119.454906014332     steps=  131 RMS= 0.62694E-02 Markov E=    -120.206856936608     t=      986.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16076 E=    -119.823232994574     steps=   86 RMS= 0.71845E-02 Markov E=    -120.206856936608     t=      986.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16077 E=    -118.868745880482     steps=   93 RMS= 0.73360E-02 Markov E=    -120.206856936608     t=      986.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16078 E=    -118.565396931729     steps=  118 RMS= 0.60517E-02 Markov E=    -120.206856936608     t=      986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16079 E=    -119.379991581375     steps=  133 RMS= 0.67969E-02 Markov E=    -120.206856936608     t=      987.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16080 E=    -120.502394094081     steps=  174 RMS= 0.76742E-02 Markov E=    -120.206856936608     t=      987.1
guidesymopt> initial guidesym value for identity orientation=    -20.17694698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01599141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34426014     iterations=    12 aa    -0.757138         1.79202        -1.80209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18045518     iterations=     9 aa     -2.53949       -0.983205        0.179838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37209238     iterations=     7 aa      1.62023       -0.687458       -0.325079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46722703     iterations=     7 aa     0.361453       -0.766871         2.77068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19419866     iterations=    12 aa     -3.00483         1.50337        0.573511E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42458532     iterations=     9 aa     0.392350         2.00041         1.08547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68533807     iterations=    14 aa      1.83346        -1.27638        0.302470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24382231     iterations=    18 aa      2.27107       -0.358345        -1.68567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34426014     iterations=     8 aa      1.32961        0.940364        0.887916    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01599141     iterations=    11 aa      1.15304        0.216023         1.84490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54029286     iterations=     9 aa    -0.968962       -0.138984        -1.07526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36087945     iterations=     7 aa    -0.387978        0.537428       -0.582249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33237677     iterations=     8 aa     0.251802         2.24086        0.158748    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01599141     iterations=    11 aa     0.771353         2.28878        -1.14232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37209238     iterations=    14 aa    -0.747884        -1.64128         2.09065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34292407     iterations=    13 aa     -1.41901        -1.32263       -0.770350E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01649331     iterations=     7 aa     -1.73926         2.02512        0.384140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27809010     iterations=    12 aa      1.71656       -0.160578       -0.445147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48604299     iterations=    12 aa     0.920778       -0.656132        -2.78332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68533807     iterations=    24 aa      2.40580        0.978390         1.23584    
guidesymopt> BEST orientation guidesym value     -21.01599141     for aa      1.153044864        0.2160233008         1.844902593     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5023941     RMS=    0.7674170047E-02
guidesymcheck> mean and sd:         0.4285715209        0.3811689065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.1376664749        2.1376664749       -3.5899460768
guidesymcheck> mean and sd:         0.3982582471        0.3036981728 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.3310427536        2.3345805516       -2.9975889339
       8        1.3866085855        2.1817585340       -3.4084576629
guidesymcheck> suggest replacing atom        8 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16081 E=     -120.5713937558 steps=   87 RMS= 0.50205E-02                               t=      987.1
guidesymcheck> suggest replacing atom       53 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16082 E=     -119.6391225657 steps=   84 RMS= 0.74974E-02                               t=      987.2
guidesymcheck> new minimum improves the energy from     -120.5023941     to     -120.5713938    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16083 E=    -119.614220440648     steps=   91 RMS= 0.60604E-02 Markov E=    -120.571393755829     t=      987.2
guidesymopt> initial guidesym value for identity orientation=    -20.15461509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33518301    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03137806     iterations=     7 aa    -0.806541         2.10556       -0.466138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99029052     iterations=     8 aa      2.52395         1.23276       -0.744847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94714962     iterations=    10 aa    -0.664300        0.966343        -1.79152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30230818     iterations=    14 aa      1.88896       -0.597663        -1.00519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37003723     iterations=     9 aa     -2.11556        0.180495        -1.12466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50540192     iterations=    12 aa     -2.10093         1.80345         1.71256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18437718     iterations=    10 aa     0.936755        -1.14012        -1.22698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93280449     iterations=     8 aa      1.63958         2.40424       -0.178483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99029052     iterations=     7 aa    -0.690699       -0.259221        -2.38361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37003723     iterations=    11 aa     -1.63467         2.20601        -1.86432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58240980     iterations=    20 aa      2.16120       -0.713267        0.631589    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03137806     iterations=    11 aa      1.31100         2.27268        -1.26977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59195088     iterations=    12 aa    -0.186499         1.06667       -0.557771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08683787     iterations=    11 aa     0.790217        -1.03563         1.49695    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03137806     iterations=     8 aa     -2.11568        0.779518        0.465977    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03137806     iterations=    12 aa     -2.34306        0.573886E-01    0.802957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45283859     iterations=    14 aa      2.60669       -0.113331       -0.432621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59195088     iterations=     7 aa      1.30374        -1.62476        0.237185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25384045     iterations=     9 aa     -1.30167       -0.618101        0.837796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13295625     iterations=    20 aa     -2.67015       -0.618016        0.653325E-02
guidesymopt> BEST orientation guidesym value     -21.03137806     for aa    -0.8065411812         2.105556932       -0.4661378771     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5713938     RMS=    0.6060399585E-02
guidesymcheck> mean and sd:         0.3790359342        0.2854774706 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.2399693862        1.2399693862       -3.6198236916
       8        1.6148105928        1.6148105928       -2.9808385109
guidesymcheck> suggest replacing atom        8 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16084 E=     -119.9445126556 steps=   78 RMS= 0.71862E-02                               t=      987.3
guidesymcheck> suggest replacing atom        9 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16085 E=     -119.7227192622 steps=   58 RMS= 0.52450E-02                               t=      987.4
guidesymcheck> mean and sd:         0.4341835170        0.4031602566 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.8735194205        3.1134888067       -2.7178606580
      33        1.9446329814        2.4320520052       -3.5133642040
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16086 E=     -120.0167626197 steps=  130 RMS= 0.71663E-02                               t=      987.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16087 E=     -120.4308359183 steps=   81 RMS= 0.74286E-02                               t=      987.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16088 E=    -120.395595843207     steps=   69 RMS= 0.71607E-02 Markov E=    -120.571393755829     t=      987.5
guidesymopt> initial guidesym value for identity orientation=    -20.19188735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53632962    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22309191     iterations=    12 aa      2.41265         1.79544        -1.43386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22309191     iterations=    17 aa     -2.17779        -1.48816         1.24533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66322478     iterations=     9 aa     0.181356        -1.15680         1.63163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60001842     iterations=    14 aa    -0.610857         1.12135         2.60557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57729077     iterations=    19 aa      1.33271       -0.643785E-01    -1.50725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31488805     iterations=     7 aa     0.163655       -0.146717        -1.88373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62273279     iterations=     8 aa      1.41668        0.770307        0.697323    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31733652     iterations=    17 aa     0.624779        -1.50118        -1.74824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56168589     iterations=    14 aa     -1.42907        -1.62080        0.409354E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17542858     iterations=     7 aa    -0.156423        -1.10713        0.163155    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22309191     iterations=    13 aa     -1.13926         1.94853       -0.355861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31125077     iterations=     9 aa     -2.60527        0.999469       -0.552974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62273279     iterations=     7 aa      1.16872        -1.30424        -1.36511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04299410     iterations=    14 aa     -2.10706        0.143056E-01    0.836243E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95972181     iterations=     8 aa      2.23309       -0.569227        0.565212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56168589     iterations=    16 aa     0.869976        -2.29964         1.18177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46188245     iterations=     8 aa    -0.339805        -1.59634       -0.225951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33538394     iterations=     8 aa     0.781111        0.883861       -0.792425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57729077     iterations=    10 aa    -0.446374         1.34634         1.84065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66322478     iterations=    29 aa     -1.36533         2.14185         1.38966    
guidesymopt> BEST orientation guidesym value     -21.22309191     for aa      2.412652850         1.795442484        -1.433856307     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3955958     RMS=    0.7160729038E-02
guidesymcheck> mean and sd:         0.4072936113        0.3530107127 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.5855872593        1.5855872593       -3.2333593555
       8        1.8174849173        1.8174849173       -2.9901117394
guidesymcheck> suggest replacing atom        8 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16089 E=     -119.4753933379 steps=   51 RMS= 0.64392E-02                               t=      987.6
guidesymcheck> suggest replacing atom       25 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16090 E=     -120.4977291072 steps=  117 RMS= 0.65487E-02                               t=      987.6
guidesymcheck> mean and sd:         0.4151017162        0.3655991764 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9170089242        2.2007679012       -3.2608760303
guidesymcheck> new minimum improves the energy from     -120.3955958     to     -120.4977291    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16091 E=    -120.473070193496     steps=   74 RMS= 0.66533E-02 Markov E=    -120.497729107158     t=      987.7
guidesymopt> initial guidesym value for identity orientation=    -20.21374687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44341338    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19461514     iterations=    10 aa    -0.702705        -1.07417        -2.60849    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61596428     iterations=     9 aa     -1.48886       -0.609931        0.521351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32476884     iterations=     6 aa     0.339500         1.37573         1.33537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11415842     iterations=     8 aa    -0.752839E-03    -1.49980        -2.61583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07315260     iterations=    20 aa     0.435474        -1.30515         1.99246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86326028     iterations=    10 aa    -0.569409        0.719948       -0.184393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81038558     iterations=    10 aa     0.282347        0.850596        0.649680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34331242     iterations=     8 aa    -0.942386         1.66263        -1.23718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81038558     iterations=     9 aa    -0.525073        -2.24439        0.460344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07315260     iterations=    14 aa     0.408684E-01    -1.25408         1.50411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34331242     iterations=    12 aa     0.164411        -1.79185        -2.03590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07315260     iterations=    17 aa     -1.43916         2.08771         1.57490    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19461514     iterations=    18 aa     0.646232       -0.638621       -0.129681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51168573     iterations=     9 aa     0.471991       -0.606534         3.05573    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19461514     iterations=    15 aa     0.966956       -0.662425E-01     1.18852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61596428     iterations=    11 aa      1.52391       -0.413118       -0.501729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86326028     iterations=    21 aa     -2.08800        -1.92095        -1.39907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86326028     iterations=    15 aa     -1.04346       -0.126792         1.69965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07315260     iterations=    19 aa     0.932100        -1.26715         2.48802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44341338     iterations=    12 aa    -0.128538        0.883489E-01    -1.27305    
guidesymopt> BEST orientation guidesym value     -21.19461514     for aa    -0.7027052270        -1.074174567        -2.608491221     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4730702     RMS=    0.6653334384E-02
guidesymcheck> mean and sd:         0.4034037633        0.3387920339 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        1.4603239279        1.4603239279       -3.6416889494
      15        1.5242653660        1.5242653660       -3.5679695858
       9        1.5377480398        1.5377480398       -3.6287287099
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16092 E=     -119.4814550090 steps=   50 RMS= 0.79865E-02                               t=      987.7
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16093 E=     -120.4741153068 steps=   65 RMS= 0.58587E-02                               t=      987.8
guidesymcheck> mean and sd:         0.3866390383        0.2826155753 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16094 E=    -121.297150422314     steps=  114 RMS= 0.78909E-02 Markov E=    -120.473070193496     t=      987.8
guidesymopt> initial guidesym value for identity orientation=    -19.90004505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05778664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01812102     iterations=    16 aa    -0.215858       -0.796876E-01   -0.501586    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.06106364     iterations=     9 aa      1.71226       -0.257854       -0.540469E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72502073     iterations=    13 aa      1.18476        0.280844         2.00112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15330925     iterations=    10 aa     -1.40389        0.727092        -1.69170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94071473     iterations=    19 aa     -1.89369       -0.604447         2.01202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45799708     iterations=    17 aa     -1.13601       -0.260020       -0.945821    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72502073     iterations=    18 aa    -0.144712         2.22889       -0.714817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43088404     iterations=     7 aa    -0.672321        -1.80537         1.70874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01502276     iterations=    10 aa    -0.517377        0.398454        -2.44014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01812102     iterations=    16 aa     -2.87216        -1.76064        0.214091E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43088404     iterations=    12 aa    -0.770946         1.81366        -1.79623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32193418     iterations=     9 aa     0.352846        0.849264        0.628541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01812102     iterations=     9 aa    -0.248326        0.121966        -2.11334    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72502073     iterations=    12 aa      1.06094       -0.193129         1.27195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15330925     iterations=     9 aa    -0.324272         2.10698         1.57368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99052327     iterations=     6 aa      1.48527         1.05775        -1.69577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58034362     iterations=    12 aa    -0.367406        0.935737       -0.691958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58034362     iterations=    10 aa     -1.11901       -0.112368         1.67023    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72502073     iterations=    10 aa     0.241418        -1.00292       -0.832173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45799708     iterations=     9 aa     0.879738        -1.26642         2.44289    
guidesymopt> BEST orientation guidesym value     -20.72502073     for aa    -0.1447119024         2.228892559       -0.7148171292     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2971504     RMS=    0.7890898236E-02
guidesymcheck> mean and sd:         0.4362158980        0.3381657640 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.4515424151        1.4515424151       -3.0755290179
      28        1.4879589975        1.4879589975       -3.7964326318
guidesymcheck> suggest replacing atom       28 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16095 E=     -119.8117439862 steps=   46 RMS= 0.70298E-02                               t=      987.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16096 E=     -120.3635371929 steps=   40 RMS= 0.57689E-02                               t=      987.9
guidesymcheck> mean and sd:         0.4371755335        0.3262574466 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16097 E=    -119.557795607496     steps=   72 RMS= 0.63383E-02 Markov E=    -121.297150422314     t=      988.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16098 E=    -119.568289315701     steps=   85 RMS= 0.65383E-02 Markov E=    -121.297150422314     t=      988.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16099 E=    -121.297215771835     steps=   68 RMS= 0.76660E-02 Markov E=    -121.297150422314     t=      988.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16100 E=    -120.791811709183     steps=   95 RMS= 0.51856E-02 Markov E=    -121.297215771835     t=      988.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16101 E=    -119.827835116312     steps=  142 RMS= 0.72890E-02 Markov E=    -121.297215771835     t=      988.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16102 E=    -119.986031190900     steps=   68 RMS= 0.63881E-02 Markov E=    -121.297215771835     t=      988.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16103 E=    -120.775955890032     steps=   67 RMS= 0.60617E-02 Markov E=    -121.297215771835     t=      988.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16104 E=    -120.071554707749     steps=   84 RMS= 0.75486E-02 Markov E=    -121.297215771835     t=      988.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16105 E=    -119.543054545412     steps=  105 RMS= 0.52035E-02 Markov E=    -121.297215771835     t=      988.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16106 E=    -120.697153703403     steps=   82 RMS= 0.51359E-02 Markov E=    -121.297215771835     t=      988.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16107 E=    -121.315770562940     steps=   57 RMS= 0.64037E-02 Markov E=    -121.297215771835     t=      988.4
guidesymopt> initial guidesym value for identity orientation=    -19.86127737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08430611    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54487888     iterations=    15 aa      2.24197       -0.333262        0.739976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48044514     iterations=    21 aa    -0.865532       -0.710719       -0.133249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48044514     iterations=    17 aa      2.08439        0.323074       -0.754880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03192788     iterations=     8 aa    -0.939739        -2.95573        0.396227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27168657     iterations=    22 aa     -2.14449       -0.732958E-01   -0.663176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33013581     iterations=    13 aa     0.206900        0.926430        0.927656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48044514     iterations=     8 aa     0.555137         2.01556        0.673082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38290308     iterations=    22 aa      1.00899        0.788387        0.122138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33013581     iterations=     9 aa     -2.41266        0.126712       -0.931204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03586467     iterations=    17 aa      1.06391         2.74229        0.182533    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79029021     iterations=    12 aa      1.09559       -0.720697E-01     1.41461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54487888     iterations=    23 aa      2.00620       -0.902304        0.441101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08430611     iterations=    10 aa     -1.22324         1.70727         2.08959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54487888     iterations=    11 aa     -1.17277        -2.24791        -1.27348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54487888     iterations=    15 aa    -0.752629        -2.31971        -1.13822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54487888     iterations=    18 aa      1.78954        -1.23657        0.235482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54487888     iterations=    18 aa    -0.854194        0.496897        0.520251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54487888     iterations=    29 aa    -0.549537        0.811535       -0.304214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15459107     iterations=    12 aa     0.560462        0.957145E-01   -0.870516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15459107     iterations=    13 aa      1.23107        -2.66100        0.813827    
guidesymopt> BEST orientation guidesym value     -20.79029021     for aa      1.095588693       -0.7206965472E-01     1.414611403     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3157706     RMS=    0.6403710611E-02
guidesymcheck> mean and sd:         0.4367169965        0.3400035548 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5430039654        1.5430039654       -3.8132528276
guidesymcheck> mean and sd:         0.4301004327        0.3257099271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5324224587        3.0754264241       -3.8132528276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16108 E=    -120.715116508009     steps=   87 RMS= 0.43331E-02 Markov E=    -121.315770562940     t=      988.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16109 E=    -119.748909973810     steps=   88 RMS= 0.47767E-02 Markov E=    -121.315770562940     t=      988.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16110 E=    -121.344506754602     steps=   90 RMS= 0.70351E-02 Markov E=    -121.315770562940     t=      988.6
guidesymopt> initial guidesym value for identity orientation=    -19.82510926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04211590    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27571044     iterations=    10 aa     0.575526        -2.35630        0.982393    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34328815     iterations=     9 aa     0.935802        -2.15696         1.70247    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34328815     iterations=    12 aa    -0.918413        -1.68359        0.629678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13115897     iterations=     9 aa    -0.874210        -1.02951       -0.984855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09217626     iterations=    12 aa     -1.12942         2.95405       -0.845898    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47832277     iterations=    11 aa    -0.780131       -0.806856        0.801150E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04211590     iterations=    12 aa     -1.57696       -0.412254       -0.763478    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94102158     iterations=    15 aa      1.63485        -1.78305       -0.550516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04211590     iterations=     7 aa    -0.608119         1.78169         1.73171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92018133     iterations=    32 aa     -1.79394        0.333557       -0.619742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34328815     iterations=    13 aa     0.488472         1.24748         1.00326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34328815     iterations=    10 aa     -1.90414         1.05848        -1.44814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27947670     iterations=     9 aa      1.13301        -1.32174        -1.42448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99530754     iterations=    14 aa     -1.37170        -1.80131        0.696446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43060720     iterations=    12 aa    -0.671065       -0.483920       -0.113798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99134081     iterations=     8 aa    -0.296915        -2.42049        -2.01565    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76162845     iterations=    14 aa      1.10433         1.09933         2.84063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47523444     iterations=    14 aa     0.396729        -2.18965       -0.653416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47523444     iterations=    10 aa    -0.127111E-01     1.08149        -1.34963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27571044     iterations=     7 aa     0.350247        -2.36031        0.898649    
guidesymopt> BEST orientation guidesym value     -20.76162845     for aa      1.104328426         1.099332751         2.840631139     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3445068     RMS=    0.7035143773E-02
guidesymcheck> mean and sd:         0.4402705071        0.3400610410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4847817147        1.4847817147       -3.8370480939
guidesymcheck> mean and sd:         0.4278340018        0.3156084673 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4180791829        2.9028608976       -3.8370480939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16111 E=    -120.653643974910     steps=   68 RMS= 0.61008E-02 Markov E=    -121.344506754602     t=      988.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16112 E=    -120.536582279351     steps=   64 RMS= 0.72803E-02 Markov E=    -121.344506754602     t=      988.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16113 E=    -121.315540240940     steps=   66 RMS= 0.77242E-02 Markov E=    -121.344506754602     t=      988.8
guidesymopt> initial guidesym value for identity orientation=    -19.76027350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06240944    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48567975     iterations=    18 aa     -1.04152       -0.193971E-01     1.47945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06928092     iterations=     9 aa     0.426035        -2.79880        0.698312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97467705     iterations=     8 aa     0.691528        -1.44938        0.397532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68563970     iterations=    15 aa    -0.480504        -1.12360        -2.03052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06240944     iterations=    10 aa     0.841177         1.32431        0.392653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43113600     iterations=    11 aa      2.10753        0.190104       -0.813216    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68563970     iterations=    12 aa     0.102666        -1.05450        -1.14295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87980689     iterations=    13 aa    -0.952960         1.55610         1.74193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43113600     iterations=    21 aa    -0.537747         2.22713         1.26403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28363493     iterations=    16 aa     -1.88407         2.45591        -1.43310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95809129     iterations=    15 aa     -1.09258        -1.45144       -0.903620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25370842     iterations=    10 aa     -1.54220        0.529832       -0.634199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90423929     iterations=    15 aa     0.638540         2.58478       -0.139984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03578689     iterations=     8 aa     -1.21336        0.387067         1.90805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43113600     iterations=    25 aa     -1.19340       -0.122793        -1.13784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48567975     iterations=    14 aa      1.90280        -1.13573        0.276609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33087533     iterations=    17 aa     -1.85999         2.19287         1.24863    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68563970     iterations=    15 aa    -0.288419        -1.12261        -1.76469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48567975     iterations=     9 aa     0.399338        -2.25114       -0.663601    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68563970     iterations=    24 aa    -0.790986        -1.08559        -2.41197    
guidesymopt> BEST orientation guidesym value     -20.68563970     for aa    -0.4805039226        -1.123597307        -2.030524173     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3155402     RMS=    0.7724243342E-02
guidesymcheck> mean and sd:         0.4698044166        0.4190275375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.5768626806        2.5768626806       -3.8630008961
guidesymcheck> mean and sd:         0.4468384380        0.3376933642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4706826745        2.3382959971       -3.8192050096
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16114 E=    -119.911844948334     steps=  106 RMS= 0.57782E-02 Markov E=    -121.315540240940     t=      988.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16115 E=    -120.422759556514     steps=  133 RMS= 0.79473E-02 Markov E=    -121.315540240940     t=      989.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16116 E=    -120.684149426696     steps=   87 RMS= 0.68054E-02 Markov E=    -121.315540240940     t=      989.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16117 E=    -120.706125017323     steps=   60 RMS= 0.75819E-02 Markov E=    -121.315540240940     t=      989.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16118 E=    -120.241157069922     steps=   66 RMS= 0.71811E-02 Markov E=    -121.315540240940     t=      989.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16119 E=    -121.296475364847     steps=   60 RMS= 0.71786E-02 Markov E=    -121.315540240940     t=      989.1
guidesymopt> initial guidesym value for identity orientation=    -19.78021874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06516447    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71162005     iterations=    11 aa      1.71822         2.03279        -1.40727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22976762     iterations=    15 aa    -0.380887        -1.99356         1.88364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06516447     iterations=    13 aa    -0.142553        -1.69115         1.11736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57946701     iterations=    16 aa     0.166250E-01     1.03598        -1.42211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09454838     iterations=     7 aa     -1.95324        -1.74438        0.994531E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20125051     iterations=    13 aa      2.58922       -0.229306        -1.21772    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71162005     iterations=    15 aa     0.577769         2.31301        -1.05326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57946701     iterations=    10 aa      1.60106        -1.50934        0.638812E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71162005     iterations=    15 aa     -2.10325        0.713956        0.582695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22976762     iterations=     9 aa     0.758629         1.62188         1.61441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12468846     iterations=    10 aa      1.57908         1.19293        -1.03794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33009673     iterations=    13 aa      2.42329       -0.813136       -0.956502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07892296     iterations=     9 aa      1.43082        -1.57683        0.624212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33009673     iterations=    12 aa     0.869937         2.20556        0.482758    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71162005     iterations=    10 aa     0.856010       -0.507551        0.561053    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71162005     iterations=    14 aa      1.85101         1.96838        -1.43717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57946701     iterations=     9 aa     -1.03249        0.500545E-01     1.40517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57946701     iterations=    19 aa      2.13241       -0.726389        0.534441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10802155     iterations=    13 aa    -0.232084         1.19093        -1.40662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00115052     iterations=    14 aa     0.187970       -0.297790         2.71055    
guidesymopt> BEST orientation guidesym value     -20.71162005     for aa     0.8560098345       -0.5075505846        0.5610527149     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2964754     RMS=    0.7178614523E-02
guidesymcheck> mean and sd:         0.4687586223        0.4157324766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.5397353351        2.5397353351       -3.8539380786
guidesymcheck> mean and sd:         0.4484502498        0.3414505692 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.4918774524        2.1762976819       -3.6709484443
      53        1.5648951682        2.7000021520       -3.1880208328
      12        1.5690032726        3.1258640274       -3.3530253734
guidesymcheck> suggest replacing atom       12 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16120 E=     -121.2975747053 steps=   44 RMS= 0.59121E-02                               t=      989.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16121 E=     -120.2505456744 steps=   94 RMS= 0.79420E-02                               t=      989.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16122 E=    -118.861095347395     steps=  122 RMS= 0.74010E-02 Markov E=    -121.296475364847     t=      989.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16123 E=    -121.296900027765     steps=   80 RMS= 0.70395E-02 Markov E=    -121.296475364847     t=      989.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16124 E=    -119.738737017504     steps=  143 RMS= 0.73093E-02 Markov E=    -121.296900027765     t=      989.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16125 E=    -120.865088151922     steps=   92 RMS= 0.74565E-02 Markov E=    -121.296900027765     t=      989.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16126 E=    -120.335020393588     steps=  103 RMS= 0.79796E-02 Markov E=    -121.296900027765     t=      989.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16127 E=    -121.296319776873     steps=   74 RMS= 0.75808E-02 Markov E=    -121.296900027765     t=      989.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16128 E=    -120.741338731695     steps=  111 RMS= 0.78531E-02 Markov E=    -121.296319776873     t=      989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16129 E=    -119.599519709556     steps=   80 RMS= 0.69450E-02 Markov E=    -121.296319776873     t=      989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16130 E=    -120.990438919858     steps=   59 RMS= 0.65281E-02 Markov E=    -121.296319776873     t=      989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16131 E=    -121.296624240727     steps=   75 RMS= 0.72163E-02 Markov E=    -121.296319776873     t=      989.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16132 E=    -121.296691405207     steps=   80 RMS= 0.76707E-02 Markov E=    -121.296624240727     t=      989.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16133 E=    -121.314237751984     steps=   61 RMS= 0.76708E-02 Markov E=    -121.296691405207     t=      989.9
guidesymopt> initial guidesym value for identity orientation=    -19.67159836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51150168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01426451     iterations=     8 aa     -2.40073        -1.05204       -0.117679    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66383487     iterations=    13 aa     -2.04658        -1.86228         1.50380    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66383487     iterations=     6 aa      1.07308         2.23468        -1.24463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96472128     iterations=    13 aa     -1.49878         2.17804        -1.52336    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66383487     iterations=    19 aa    -0.600064         2.10917       -0.521657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18727554     iterations=    12 aa     -1.60574        0.306635E-01   -0.180208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29335477     iterations=    16 aa    -0.965696        -2.03288        0.179296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45047527     iterations=    10 aa     -1.21498       -0.102341E-01    -1.29698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97831031     iterations=    15 aa    -0.192747       -0.186592       -0.341965E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23598616     iterations=    13 aa     0.212411         1.39815         1.35881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28617692     iterations=     9 aa    -0.226500         2.48929        0.891036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11492537     iterations=    22 aa      1.32521         1.40244       -0.853628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12337745     iterations=    10 aa    -0.737617       -0.810385         2.84120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23598616     iterations=    11 aa    -0.247472         1.52932         1.85769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51150168     iterations=    10 aa    -0.168786         1.01875        -1.10084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10246743     iterations=     7 aa    -0.614258        0.552690E-01    -1.65129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29335477     iterations=    16 aa      2.25951        -1.67054         1.35191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75785945     iterations=    10 aa      1.06758        -2.65277        0.348058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45047527     iterations=    13 aa     -1.15801         2.17107         1.49251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01426451     iterations=    10 aa     0.457899        0.258372       -0.130974    
guidesymopt> BEST orientation guidesym value     -20.66383487     for aa     -2.046584000        -1.862275724         1.503798560     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3142378     RMS=    0.7670791262E-02
guidesymcheck> mean and sd:         0.4610801258        0.3417346063 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4722582902        0.3976953557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.3406297147        3.1005145074       -3.8626601472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16134 E=    -121.344861562722     steps=   66 RMS= 0.74859E-02 Markov E=    -121.314237751984     t=      990.0
guidesymopt> initial guidesym value for identity orientation=    -19.70560949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19087798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22300896     iterations=    12 aa      1.77577        -1.96961         1.26862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77316864     iterations=    10 aa     0.338055        0.135577        -1.55048    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22300896     iterations=    15 aa     0.620449        0.674079       -0.255333    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84100322     iterations=     8 aa      2.19977         1.55825       -0.397228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17096988     iterations=     8 aa     0.282761         1.97909         1.99253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82671746     iterations=     9 aa    -0.375269       -0.160071E-01     3.05391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77316864     iterations=     9 aa    -0.577375        -2.75849        0.928383E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64562728     iterations=    10 aa     0.650920       -0.758661       -0.237310E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64562728     iterations=    11 aa     -1.84322        -2.23865         1.56324    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64562728     iterations=    14 aa     -2.02076        0.841941        0.524190    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64562728     iterations=    17 aa      2.29344         1.67113        -1.54291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39672255     iterations=    14 aa     -1.08058       -0.279464         1.90086    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64562728     iterations=    20 aa     0.679310         2.28529        -1.10314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22613459     iterations=    13 aa      1.36287       -0.202298E-01    -1.09437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17096988     iterations=    16 aa      1.54386        0.123834       -0.334719E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39672255     iterations=     9 aa     -1.04257       -0.844893         2.63616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82671746     iterations=    11 aa      3.07358        0.715128        0.383367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39672255     iterations=    30 aa      2.35453        0.866403         1.15403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39606965     iterations=    10 aa     -1.03583        -1.18377         2.90294    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64562728     iterations=     8 aa      1.72977         2.00506        -1.43245    
guidesymopt> BEST orientation guidesym value     -20.64562728     for aa      2.293442780         1.671132323        -1.542911394     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3448616     RMS=    0.7485883113E-02
guidesymcheck> mean and sd:         0.4491437745        0.3339696713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4755067973        0.4172357719 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.5181116429        3.3959745098       -3.8637346724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16135 E=    -118.803007574592     steps=  119 RMS= 0.61147E-02 Markov E=    -121.344861562722     t=      990.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16136 E=    -121.316698308589     steps=   69 RMS= 0.70905E-02 Markov E=    -121.344861562722     t=      990.1
guidesymopt> initial guidesym value for identity orientation=    -19.67416323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19696774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88088057     iterations=    15 aa     0.228115       -0.453128        0.953387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14368206     iterations=     9 aa     -1.34082       -0.971102        0.839444    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27023855     iterations=    20 aa     -1.95106        -1.18227       -0.439831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20471069     iterations=    12 aa      1.37592       -0.770878E-01    -1.14655    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42838390     iterations=    15 aa    -0.704238        0.615823        0.123786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12817659     iterations=    16 aa    -0.661301E-01     2.24825        0.638247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25794229     iterations=     8 aa    -0.543127       -0.610040        0.227272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27023855     iterations=    12 aa      1.08172       -0.153012        -2.01755    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67147303     iterations=    23 aa      2.50698         1.50342        -1.56290    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67147303     iterations=    18 aa     -1.56815       -0.792369        -3.12784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42838390     iterations=    12 aa    -0.218505        0.957944        -1.03598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42838390     iterations=    14 aa    -0.145051        0.986815        -1.17933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96243965     iterations=    12 aa     0.808123        -1.31499        -2.66143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27023855     iterations=    16 aa      1.12299       -0.482461        -2.48167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96283480     iterations=    12 aa     0.238204       -0.122274       -0.233983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95332598     iterations=    11 aa      1.51435         1.08251        -1.72541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88088057     iterations=     9 aa      1.37293         2.32215       -0.329876    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67147303     iterations=    18 aa     -2.32589       -0.727354E-01    0.974841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10206973     iterations=    13 aa     -1.94544        0.487188        -2.66318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10206973     iterations=    17 aa      1.57322       -0.599182         2.18792    
guidesymopt> BEST orientation guidesym value     -20.67147303     for aa     -2.325890137       -0.7273538839E-01    0.9748410835     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3166983     RMS=    0.7090546621E-02
guidesymcheck> mean and sd:         0.4499564195        0.3398717728 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4700190503        0.4142515051 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.5340255725        3.3898090657       -3.8624749059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16137 E=    -120.380348217207     steps=   69 RMS= 0.62427E-02 Markov E=    -121.316698308589     t=      990.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16138 E=    -120.491555906871     steps=  230 RMS= 0.64277E-02 Markov E=    -121.316698308589     t=      990.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16139 E=    -120.117790584657     steps=   68 RMS= 0.68738E-02 Markov E=    -121.316698308589     t=      990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16140 E=    -120.674940965870     steps=   54 RMS= 0.48509E-02 Markov E=    -121.316698308589     t=      990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16141 E=    -121.316551160693     steps=   56 RMS= 0.57955E-02 Markov E=    -121.316698308589     t=      990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16142 E=    -120.159729068170     steps=  136 RMS= 0.47784E-02 Markov E=    -121.316551160693     t=      990.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16143 E=    -121.345261566802     steps=  120 RMS= 0.56279E-02 Markov E=    -121.316551160693     t=      990.6
guidesymopt> initial guidesym value for identity orientation=    -19.81138144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04334601    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35202229     iterations=    12 aa     -1.95125       -0.486189E-01   -0.794657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43714416     iterations=    20 aa     0.623872         2.30798        0.618151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04334601     iterations=    12 aa      1.37840        0.788953       -0.349443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28141236     iterations=    15 aa     -1.13788        0.885500         2.88901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92697619     iterations=    11 aa      2.27089        0.780294        0.529020    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50908970     iterations=     7 aa     0.752642         1.10318        -2.40991    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76600536     iterations=    17 aa     -1.63922         1.38008        0.167626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50908970     iterations=     9 aa    -0.451537        0.896923       -0.523222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05310854     iterations=    10 aa     -1.94660        0.177335         1.92219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50908970     iterations=    15 aa    -0.269125        0.993191       -0.891161    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76600536     iterations=    21 aa     -1.76279         1.23179        0.272345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86299880     iterations=     6 aa      1.67204        0.241305        -1.33784    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76600536     iterations=    22 aa     -1.59222         1.43126        0.129703    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76600536     iterations=    16 aa      1.02165       -0.274114         1.05802    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76600536     iterations=     8 aa    -0.478485E-01     2.25350       -0.802803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35202229     iterations=    20 aa    -0.436897         1.54250         2.05551    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00304379     iterations=     7 aa    -0.258384       -0.316057E-02    -1.22517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43714416     iterations=    18 aa     -3.06491         1.21949         1.27997    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76600536     iterations=    15 aa      1.18505        0.423281         2.12631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13418255     iterations=    14 aa     0.615001        -1.21851         1.01577    
guidesymopt> BEST orientation guidesym value     -20.76600536     for aa      1.185054606        0.4232813617         2.126306331     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3452616     RMS=    0.5627875201E-02
guidesymcheck> mean and sd:         0.4420310671        0.3408479293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4831937350        1.4831937350       -3.8363367086
guidesymcheck> mean and sd:         0.4321116559        0.3178541048 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16144 E=    -119.583819244766     steps=   82 RMS= 0.67730E-02 Markov E=    -121.345261566802     t=      990.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.8111116        -121.7964329    
 Qu      16145 E=    -121.811111628806     steps=  143 RMS= 0.73639E-02 Markov E=    -121.345261566802     t=      990.7
guidesymopt> initial guidesym value for identity orientation=    -19.55572562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24975532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93353127     iterations=    10 aa     -1.55459        0.789028        0.924688    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29998356     iterations=    13 aa    -0.811790        -1.96504        0.394774    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29998356     iterations=     8 aa     -2.11852         1.62306        -1.52532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02345344     iterations=     8 aa      1.42186        -1.89253        -1.95157    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.29998356     iterations=    14 aa      1.22471       -0.678840        -2.38766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98849363     iterations=     7 aa     0.247517        0.100231         1.08151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02345344     iterations=    12 aa      1.17163         1.33583        0.383383    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44528002     iterations=    27 aa      2.19828       -0.765539        0.499221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83659243     iterations=    17 aa      1.62944         1.61533         1.22991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29998356     iterations=    12 aa    -0.119982         1.15165         1.48557    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87811270     iterations=    13 aa     0.193548         1.26289         2.04766    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44528002     iterations=    14 aa     0.532491        -2.27523       -0.538916    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93630341     iterations=    16 aa    -0.685178         1.42651        0.419212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29998356     iterations=    10 aa      2.31723        -1.61903         1.60923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16830883     iterations=    16 aa     0.790930         1.62706         1.66216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70405342     iterations=     9 aa     -2.24869         1.05730         1.05696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07697432     iterations=     7 aa    -0.123266         2.42515        -1.39433    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93353127     iterations=    11 aa      1.91610         1.18009        -2.05926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42469408     iterations=    10 aa      1.60133         1.64479        0.103078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93630341     iterations=     8 aa     -1.33406         1.03257         1.13091    
guidesymopt> BEST orientation guidesym value     -20.44528002     for aa     0.5324911620        -2.275228663       -0.5389156061     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8111116     RMS=    0.7363894901E-02
guidesymcheck> mean and sd:         0.4781375780        0.3453489562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2251652390        2.2251652390       -3.6215042062
guidesymcheck> mean and sd:         0.5276080116        0.3852763344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.1712038443        4.3963690833       -3.6215042062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16146 E=    -120.644828324154     steps=  140 RMS= 0.72032E-02 Markov E=    -121.811111628806     t=      990.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16147 E=    -121.237861152520     steps=   89 RMS= 0.60264E-02 Markov E=    -121.811111628806     t=      990.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16148 E=    -120.725962165363     steps=   83 RMS= 0.52289E-02 Markov E=    -121.811111628806     t=      990.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16149 E=    -119.353636527099     steps=   60 RMS= 0.59343E-02 Markov E=    -121.811111628806     t=      991.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16150 E=    -120.670732311767     steps=  105 RMS= 0.75798E-02 Markov E=    -121.811111628806     t=      991.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16151 E=    -119.261863478444     steps=   78 RMS= 0.76200E-02 Markov E=    -121.811111628806     t=      991.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16152 E=    -120.268490558382     steps=   77 RMS= 0.59345E-02 Markov E=    -121.811111628806     t=      991.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.8163178        -121.8111116    
 Qu      16153 E=    -121.816317845015     steps=  112 RMS= 0.61807E-02 Markov E=    -121.811111628806     t=      991.2
guidesymopt> initial guidesym value for identity orientation=    -19.54535101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22543885    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41135976     iterations=    12 aa     -1.74137        -2.16297         1.47221    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58871461     iterations=    11 aa     0.714294        0.987636        -2.53391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96169734     iterations=    11 aa    -0.263545E-01   -0.726054         2.61230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32818997     iterations=    16 aa     0.364677        -1.00713         2.04284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53725481     iterations=    11 aa     -1.90820        -1.87405        -1.25779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84231628     iterations=    10 aa     -1.02656         1.10333        -1.90993    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58871461     iterations=    21 aa    -0.184738        0.910658        -1.04663    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58871461     iterations=    14 aa      2.41330        0.863654         1.10788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53725481     iterations=    13 aa     -1.14975       -0.458988         2.52951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22543885     iterations=    16 aa     -1.15299        -1.76492        0.432548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31961117     iterations=     9 aa    -0.969483        -1.90780        0.315780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22543885     iterations=     7 aa      1.22756        -2.28216         1.50769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56956426     iterations=     6 aa     -2.66381       -0.641335       -0.786318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94196803     iterations=     6 aa     0.217541        -1.30068        0.486234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32818997     iterations=    10 aa    -0.916722       -0.173856        -1.16335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22543885     iterations=     8 aa    -0.509074         1.30244         2.29755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41135976     iterations=    17 aa     0.506522       -0.855987       -0.655920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43720629     iterations=    14 aa     0.899556        0.803052        -3.20109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06042519     iterations=     8 aa     0.619886E-01    0.414287         3.07784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43720629     iterations=    12 aa      2.51868        0.752666        0.815149    
guidesymopt> BEST orientation guidesym value     -20.58871461     for aa    -0.1847384784        0.9106581036        -1.046629444     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8163178     RMS=    0.6180710266E-02
guidesymcheck> mean and sd:         0.5035498042        0.3870320494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.3136778534        2.3136778534       -3.6206460276
guidesymcheck> mean and sd:         0.4753230653        0.3660881814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.2493963144        4.5630741678       -3.6206460276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16154 E=    -120.505627966734     steps=   89 RMS= 0.72416E-02 Markov E=    -121.816317845015     t=      991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16155 E=    -119.736656397683     steps=  131 RMS= 0.49981E-02 Markov E=    -121.816317845015     t=      991.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16156 E=    -120.857487067811     steps=   69 RMS= 0.78934E-02 Markov E=    -121.816317845015     t=      991.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16157 E=    -120.724395092982     steps=  109 RMS= 0.49276E-02 Markov E=    -121.816317845015     t=      991.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16158 E=    -120.303607400707     steps=   93 RMS= 0.68055E-02 Markov E=    -121.816317845015     t=      991.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16159 E=    -119.885823629364     steps=  156 RMS= 0.66337E-02 Markov E=    -121.816317845015     t=      991.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16160 E=    -120.708618809559     steps=   80 RMS= 0.71284E-02 Markov E=    -121.816317845015     t=      991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16161 E=    -121.816451782103     steps=   64 RMS= 0.61766E-02 Markov E=    -121.816317845015     t=      991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16162 E=    -121.815956086591     steps=   54 RMS= 0.69676E-02 Markov E=    -121.816451782103     t=      991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16163 E=    -121.623541451168     steps=   84 RMS= 0.71993E-02 Markov E=    -121.815956086591     t=      991.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16164 E=    -120.342471775978     steps=   89 RMS= 0.60265E-02 Markov E=    -121.815956086591     t=      991.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16165 E=    -121.211100286269     steps=  122 RMS= 0.67806E-02 Markov E=    -121.815956086591     t=      991.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16166 E=    -121.393497711963     steps=   84 RMS= 0.65389E-02 Markov E=    -121.815956086591     t=      992.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16167 E=    -120.461048243681     steps=  133 RMS= 0.67182E-02 Markov E=    -121.815956086591     t=      992.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16168 E=    -120.336473190567     steps=  176 RMS= 0.72220E-02 Markov E=    -121.815956086591     t=      992.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16169 E=    -121.102129889404     steps=  109 RMS= 0.37307E-02 Markov E=    -121.815956086591     t=      992.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16170 E=    -120.773104404391     steps=  138 RMS= 0.75246E-02 Markov E=    -121.815956086591     t=      992.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16171 E=    -121.816070582555     steps=   80 RMS= 0.56340E-02 Markov E=    -121.815956086591     t=      992.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16172 E=    -121.815600047817     steps=   64 RMS= 0.63836E-02 Markov E=    -121.816070582555     t=      992.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16173 E=    -119.056879977312     steps=  147 RMS= 0.66449E-02 Markov E=    -121.815600047817     t=      992.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16174 E=    -120.509348865710     steps=   65 RMS= 0.78035E-02 Markov E=    -121.815600047817     t=      992.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16175 E=    -121.811527210003     steps=   72 RMS= 0.70245E-02 Markov E=    -121.815600047817     t=      992.5
guidesymopt> initial guidesym value for identity orientation=    -19.56364416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38927049    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38927049     iterations=     8 aa     -1.85307        -1.09433       -0.342530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01598605     iterations=     8 aa     0.525561       -0.301046E-01    -1.57607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15741224     iterations=    12 aa    -0.785830        -1.51118         1.77759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21077123     iterations=    12 aa      1.61726        -2.00068         1.94737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26949855     iterations=     9 aa      1.11710        0.816267E-01   -0.985342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08860270     iterations=     8 aa     0.194815        0.261561         2.07835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15741224     iterations=    11 aa      1.69864       -0.304021       -0.226210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15741224     iterations=     8 aa      1.70729        0.262952        0.261745    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38927049     iterations=    13 aa     0.845865E-01    -2.27377        0.885482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92205581     iterations=    11 aa     -1.13083        0.771811        0.915814E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86627681     iterations=     9 aa    -0.351320        0.226017         2.11339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26949855     iterations=    11 aa     -2.09523       -0.334660       -0.560616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94194596     iterations=     7 aa    -0.366789        -2.54131        -1.55600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86627681     iterations=     9 aa     0.157123        0.315106       -0.777262    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55570922     iterations=    33 aa     0.670192       -0.746715        0.839287E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98817912     iterations=    20 aa     0.160862         1.83738        0.288883E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21077123     iterations=    13 aa      1.39723       -0.542217        -1.63994    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62833165     iterations=    13 aa      1.26999        -1.86369       -0.183627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59074982     iterations=     9 aa    -0.237414       -0.771535       -0.752886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66631034     iterations=    11 aa     0.827984         2.56389       -0.249894    
guidesymopt> BEST orientation guidesym value     -20.62833165     for aa      1.269991798        -1.863689899       -0.1836274780     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8115272     RMS=    0.7024494332E-02
guidesymcheck> mean and sd:         0.4799342220        0.3858865523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2766850560        2.2766850560       -3.6251803095
guidesymcheck> mean and sd:         0.4852197465        0.3769427543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.2198187152        4.4965037712       -3.6251803095
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16176 E=    -121.810013988469     steps=   68 RMS= 0.74517E-02 Markov E=    -121.811527210003     t=      992.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16177 E=    -121.814746937292     steps=  127 RMS= 0.78669E-02 Markov E=    -121.810013988469     t=      992.7
guidesymopt> initial guidesym value for identity orientation=    -19.51846899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35322467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83085732     iterations=    16 aa     0.514358         2.13350         1.25514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33578726     iterations=    11 aa      1.62178         1.52012       -0.767147E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25199754     iterations=     7 aa    -0.928647         2.22613        0.849792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98257372     iterations=    11 aa     0.619304         1.75842       -0.323595    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55823581     iterations=    19 aa      1.07855         1.20790         2.93073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05895938     iterations=    13 aa     -2.44933         1.53460       -0.164366    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10085958     iterations=     7 aa     -1.05906        -2.39799        -1.53096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63287711     iterations=     8 aa    -0.217486         2.64824        0.145894E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35322467     iterations=     6 aa    -0.262474         1.12106         1.77992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70576287     iterations=     9 aa     -1.76753         1.92160       -0.154889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33578726     iterations=    11 aa     0.832282       -0.999815         2.60448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33578726     iterations=    15 aa    -0.207461       -0.939104        0.982494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35322467     iterations=     9 aa      1.87543        -1.96942         1.46071    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62235017     iterations=    16 aa      1.32226        -1.82165       -0.155297    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62235017     iterations=    15 aa     0.690714         1.01065        -2.49918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05895938     iterations=    16 aa     -2.78569        0.697561       -0.451070E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55823581     iterations=    12 aa     0.537171       -0.852674       -0.295785    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62235017     iterations=    20 aa      2.41732        0.677303         1.05841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06631569     iterations=    15 aa      2.33407       -0.125266E-03    -2.22586    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62235017     iterations=    13 aa     0.289780         1.02953        -1.92833    
guidesymopt> BEST orientation guidesym value     -20.62235017     for aa      2.417320138        0.6773027383         1.058406741     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8147469     RMS=    0.7866925848E-02
guidesymcheck> mean and sd:         0.4873872966        0.3901786798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2424767827        2.2424767827       -3.6092696369
guidesymcheck> mean and sd:         0.4828890304        0.3708021144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.1087156921        4.3511924748       -3.6092696369
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16178 E=    -121.816147742820     steps=   71 RMS= 0.63739E-02 Markov E=    -121.814746937292     t=      992.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16179 E=    -121.066723701392     steps=   63 RMS= 0.77128E-02 Markov E=    -121.816147742820     t=      992.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16180 E=    -120.373167716738     steps=   81 RMS= 0.72041E-02 Markov E=    -121.816147742820     t=      992.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.9562822        -121.9111908    
 Qu      16181 E=    -121.956282169866     steps=   75 RMS= 0.67345E-02 Markov E=    -121.816147742820     t=      992.9
guidesymopt> initial guidesym value for identity orientation=    -19.39796133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45664207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41575685     iterations=    12 aa     -1.08606        -1.01576        -2.69914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99614236     iterations=    17 aa    -0.486973        -1.83573         3.05644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83751131     iterations=    13 aa     -1.72459       -0.209058         2.12769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70657469     iterations=     7 aa      1.63039       -0.365405         1.42356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64949316     iterations=    13 aa      1.89800        0.866126E-01    -1.63677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58707357     iterations=     9 aa    -0.297755       -0.424494        -1.13318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93560963     iterations=     9 aa     -1.50323       -0.678222        0.513373    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45664207     iterations=    16 aa    -0.784933        0.446988        0.540866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81055279     iterations=    20 aa      2.16428        0.309812        -2.11540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58707357     iterations=    14 aa    -0.719665       -0.448122E-01    -2.86785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04867331     iterations=     6 aa     -2.20177       -0.485540       -0.767304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96422807     iterations=    14 aa    -0.516649        -1.18260       -0.495854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81055279     iterations=     8 aa    -0.475759         1.54083        0.354639    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.45664207     iterations=    24 aa    -0.498366        0.744089       -0.322471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92338544     iterations=     8 aa      2.14757       -0.512635        -1.16039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25712095     iterations=    13 aa      2.03333        0.979182       -0.400001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41575685     iterations=    13 aa     0.461281       -0.905435       -0.450454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69702762     iterations=     7 aa    -0.919942E-01    0.347776        0.580381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94603452     iterations=     6 aa     0.241987        0.265266         2.24078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96422807     iterations=    14 aa     0.896412        -1.08511         1.38174    
guidesymopt> BEST orientation guidesym value     -20.45664207     for aa     0.3187046594         1.023521219        -1.962828739     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9562822     RMS=    0.6734467025E-02
guidesymcheck> mean and sd:         0.5080640240        0.4059536864 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2611984130        2.2611984130       -3.5779518488
guidesymcheck> mean and sd:         0.4705778894        0.3598252608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8569105423        2.5161103195       -3.8194375933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16182 E=    -120.897833691687     steps=   92 RMS= 0.70649E-02 Markov E=    -121.956282169866     t=      992.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16183 E=    -120.213926700657     steps=  134 RMS= 0.68682E-02 Markov E=    -121.956282169866     t=      993.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -121.9326814        -121.9111908    
 Qu      16184 E=    -121.932681394749     steps=   75 RMS= 0.68786E-02 Markov E=    -121.956282169866     t=      993.1
guidesymopt> initial guidesym value for identity orientation=    -19.41644141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53548752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91249989     iterations=    13 aa     -1.81954        0.166692        -2.46206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74053771     iterations=     8 aa     0.849940         1.61088        -1.37463    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53548752     iterations=    17 aa      2.29056       -0.459803        0.652100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05572535     iterations=    10 aa     -1.90635        -1.03846       -0.448996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90508626     iterations=     7 aa    -0.286921         1.31358         2.07403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61526811     iterations=    13 aa     -2.34999        -1.66357       -0.418771    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53548752     iterations=     9 aa     -1.04075       -0.631573         2.49225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99744635     iterations=    12 aa      2.12836        0.595800        0.968850    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53548752     iterations=    13 aa     0.520089        -2.25091       -0.551502    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99744635     iterations=    12 aa     0.504634        -2.14790       -0.958302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80134892     iterations=    20 aa      1.80644       -0.753306E-01   -0.722918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91266037     iterations=     8 aa     0.817350        -1.11019        -2.96492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74058183     iterations=    13 aa     0.519467        -1.32309        -2.51916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05572535     iterations=    15 aa     0.111308         1.05333         1.05774    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97153407     iterations=     9 aa     0.250692       -0.155301       -0.346786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80559926     iterations=     6 aa      2.43425       -0.551140        0.172315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66058547     iterations=    11 aa    -0.420818        -1.41586        -1.21470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97153407     iterations=     8 aa     0.226803       -0.194421       -0.652601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99744635     iterations=    13 aa     0.691065E-01     1.30721        -1.91528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28715123     iterations=    16 aa    -0.905993       -0.281265       -0.966770    
guidesymopt> BEST orientation guidesym value     -20.53548752     for aa    -0.3744040234        0.8264057873       -0.6042518244     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9326814     RMS=    0.6878624507E-02
guidesymcheck> mean and sd:         0.5002335693        0.4147945151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.1355452623        2.1355452623       -3.5864246688
guidesymcheck> mean and sd:         0.4575213704        0.3584647602 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16185 E=    -119.766177283810     steps=   99 RMS= 0.71125E-02 Markov E=    -121.932681394749     t=      993.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16186 E=    -120.189833870086     steps=   99 RMS= 0.67933E-02 Markov E=    -121.932681394749     t=      993.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16187 E=    -121.956121833707     steps=   64 RMS= 0.75648E-02 Markov E=    -121.932681394749     t=      993.2
guidesymopt> initial guidesym value for identity orientation=    -19.40383608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47048462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89959441     iterations=    15 aa    -0.146204        -1.96127         2.15077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39287774     iterations=    15 aa     -2.19283        0.442925        0.744323    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91991313     iterations=    22 aa     -1.96129        0.140782       -0.954148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86171155     iterations=     8 aa     0.995434         1.21560        -1.72339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22467766     iterations=    13 aa     -1.71352         2.11582         1.31005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01905895     iterations=    11 aa     -1.79291        -1.24640       -0.327484    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47048462     iterations=    12 aa    -0.158420        0.923308        -1.08314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39287774     iterations=    10 aa     -1.13176       -0.996361        -2.75082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25890751     iterations=    16 aa     -2.14065        0.485866        0.428107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91991313     iterations=    14 aa     0.933858        0.896307        0.233585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81121050     iterations=     8 aa      1.47757        -1.46812        -1.59442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01905895     iterations=    16 aa     -1.75408         2.46431        -1.54634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.52702593     iterations=    10 aa      1.08942        -1.86109        0.664712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79687558     iterations=    13 aa    -0.568013         1.39488        0.661931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91772094     iterations=     9 aa     0.286199       -0.534284E-01    0.458184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84816041     iterations=     8 aa      1.09638         1.35145        -1.35452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74038546     iterations=     9 aa    -0.382001        -1.55285        -1.08779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83986095     iterations=     9 aa      1.02887        -1.18689        -2.62861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63578334     iterations=    11 aa     -1.53997         1.61050        -2.22928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39287774     iterations=    11 aa     -1.87337         1.08175        0.381894    
guidesymopt> BEST orientation guidesym value     -20.47048462     for aa    -0.4305246361        0.7863727719       -0.4684189804     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9561218     RMS=    0.7564813951E-02
guidesymcheck> mean and sd:         0.4966846379        0.3831267128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.0081160144        2.0081160144       -3.5669052842
guidesymcheck> mean and sd:         0.4618872221        0.3393714844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5477451668        2.1916872554       -3.8181665224
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16188 E=    -120.686058363575     steps=   83 RMS= 0.75311E-02 Markov E=    -121.956121833707     t=      993.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16189 E=    -119.888712979988     steps=  104 RMS= 0.67136E-02 Markov E=    -121.956121833707     t=      993.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16190 E=    -118.947874730338     steps=   82 RMS= 0.69268E-02 Markov E=    -121.956121833707     t=      993.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16191 E=    -121.050798151980     steps=  139 RMS= 0.69524E-02 Markov E=    -121.956121833707     t=      993.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16192 E=    -120.866719355980     steps=   83 RMS= 0.60158E-02 Markov E=    -121.956121833707     t=      993.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16193 E=    -121.956321415389     steps=   64 RMS= 0.74261E-02 Markov E=    -121.956121833707     t=      993.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16194 E=    -120.452441969918     steps=  129 RMS= 0.67926E-02 Markov E=    -121.956321415389     t=      993.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16195 E=    -121.218376958083     steps=   93 RMS= 0.76200E-02 Markov E=    -121.956321415389     t=      993.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16196 E=    -121.955726738429     steps=   90 RMS= 0.79738E-02 Markov E=    -121.956321415389     t=      993.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16197 E=    -121.191477117208     steps=   86 RMS= 0.74482E-02 Markov E=    -121.955726738429     t=      993.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16198 E=    -120.117581384888     steps=  112 RMS= 0.64151E-02 Markov E=    -121.955726738429     t=      993.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16199 E=    -120.167744730372     steps=  168 RMS= 0.66632E-02 Markov E=    -121.955726738429     t=      994.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16200 E=    -121.134181842715     steps=  109 RMS= 0.63484E-02 Markov E=    -121.955726738429     t=      994.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16201 E=    -121.069710591578     steps=   94 RMS= 0.67340E-02 Markov E=    -121.955726738429     t=      994.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16202 E=    -120.777268569706     steps=  124 RMS= 0.73582E-02 Markov E=    -121.955726738429     t=      994.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16203 E=    -121.072397077361     steps=   94 RMS= 0.70136E-02 Markov E=    -121.955726738429     t=      994.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16204 E=    -121.955851112520     steps=   49 RMS= 0.74330E-02 Markov E=    -121.955726738429     t=      994.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16205 E=    -121.230254686775     steps=   66 RMS= 0.76434E-02 Markov E=    -121.955851112520     t=      994.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16206 E=    -121.162928919612     steps=   83 RMS= 0.44603E-02 Markov E=    -121.955851112520     t=      994.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16207 E=    -121.126167869730     steps=   94 RMS= 0.67614E-02 Markov E=    -121.955851112520     t=      994.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16208 E=    -120.524790908513     steps=  119 RMS= 0.70294E-02 Markov E=    -121.955851112520     t=      994.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16209 E=    -121.956381566972     steps=   51 RMS= 0.76513E-02 Markov E=    -121.955851112520     t=      994.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16210 E=    -121.809194275409     steps=   72 RMS= 0.75816E-02 Markov E=    -121.956381566972     t=      994.6
guidesymopt> initial guidesym value for identity orientation=    -19.43320296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56612446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28258450     iterations=    15 aa     -2.37329         1.74107         1.42150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86364923     iterations=    20 aa      1.30051        0.116345       -0.910760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01829410     iterations=    10 aa    -0.693106        0.900968       -0.703289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88599145     iterations=    10 aa     0.258097        0.287056         2.41665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99355096     iterations=    22 aa    -0.110842         1.24124         1.84314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73214271     iterations=     8 aa      1.12870       -0.907941        0.414823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81007152     iterations=    14 aa     -2.00616        0.334994         2.14077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61608551     iterations=     8 aa      2.74567        0.723258       -0.656410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84646041     iterations=    21 aa    -0.459827         1.91422        0.511265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82191137     iterations=     7 aa     0.355244        -1.59498         2.09486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65888200     iterations=     9 aa      2.77176        -1.10103       -0.466704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71515674     iterations=     9 aa     -1.14979         1.15968        0.928660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75547435     iterations=     8 aa    -0.652927       -0.273995         1.45239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01517284     iterations=     8 aa     0.774452        -2.45503         1.09377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72178999     iterations=     7 aa     0.602464        -1.99691        0.345437E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84646041     iterations=    19 aa     -1.19060       -0.673872        -1.56059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61608551     iterations=     9 aa     -2.90540        0.800388        0.779828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01898869     iterations=    12 aa     -1.93615       -0.156172        0.561392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28258450     iterations=    15 aa      2.20905        0.618481       -0.555908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61608551     iterations=    14 aa     0.231731         2.62678        0.842671E-01
guidesymopt> BEST orientation guidesym value     -20.56612446     for aa    -0.5142739611E-02    0.9794231951        -1.353523786     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.8091943     RMS=    0.7581591248E-02
guidesymcheck> mean and sd:         0.4776642225        0.3984188921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2447670221        2.2447670221       -3.5287865145
guidesymcheck> mean and sd:         0.4618922886        0.3564302720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5828939085        2.3726713657       -3.8380712322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16211 E=    -120.657537151774     steps=   66 RMS= 0.75835E-02 Markov E=    -121.809194275409     t=      994.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16212 E=    -120.139089854962     steps=  147 RMS= 0.67097E-02 Markov E=    -121.809194275409     t=      994.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16213 E=    -121.227172480761     steps=   75 RMS= 0.75451E-02 Markov E=    -121.809194275409     t=      994.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16214 E=    -121.318683373069     steps=   64 RMS= 0.60166E-02 Markov E=    -121.809194275409     t=      994.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16215 E=    -121.460554941865     steps=   82 RMS= 0.65191E-02 Markov E=    -121.809194275409     t=      994.8
guidesymopt> initial guidesym value for identity orientation=    -19.55551552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26490313    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35234896     iterations=    13 aa      1.08135       -0.845947        -2.88624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75072406     iterations=    12 aa     0.508038        0.102594        -2.78395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68317271     iterations=     9 aa     -2.91890        0.551456        0.754624    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35234896     iterations=    11 aa    -0.194500        -2.31319        0.576684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92419237     iterations=     8 aa      2.30788        0.432372         1.79516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26926230     iterations=    14 aa     -1.07516        0.536679        -2.32335    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68686010     iterations=    17 aa      2.24616         1.48602         1.29103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05152498     iterations=    12 aa    -0.674605         1.97191        -1.96056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73424605     iterations=     9 aa    -0.615148       -0.311092E-01   -0.338870    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68686010     iterations=    11 aa      1.32276        -1.80639       -0.141436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90698685     iterations=    11 aa     -2.47816        0.728006         1.63589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64371229     iterations=     9 aa    -0.183716        0.934527E-01   -0.554500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73249484     iterations=    14 aa    -0.825507E-01   -0.627428        -1.06816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05152498     iterations=     9 aa      1.31564        0.866117        0.721604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20633293     iterations=     7 aa     0.494961        -1.09919       -0.575611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01462932     iterations=    12 aa    -0.173308        -2.03565        -1.30772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31481429     iterations=    25 aa     -2.35431       -0.193997        0.929695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27925324     iterations=    20 aa     0.450329       -0.914447        -1.00649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87587673     iterations=     8 aa    -0.445290         1.30752        0.515689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05152498     iterations=    11 aa      1.33131       -0.994388        -1.20209    
guidesymopt> BEST orientation guidesym value     -20.68686010     for aa      2.246159134         1.486020779         1.291030582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4605549     RMS=    0.6519138479E-02
guidesymcheck> mean and sd:         0.4659655864        0.3798682348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8744974634        1.8744974634       -3.7427852908
guidesymcheck> mean and sd:         0.4660042842        0.3854365055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6633621701        1.7475832879       -3.5298704813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16216 E=    -119.354926355711     steps=   85 RMS= 0.78713E-02 Markov E=    -121.460554941865     t=      994.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16217 E=    -120.936863727345     steps=  110 RMS= 0.65108E-02 Markov E=    -121.460554941865     t=      995.0
guidesymopt> initial guidesym value for identity orientation=    -19.74432775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24763064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77463852     iterations=    15 aa      1.72654       -0.790347E-01    0.152246E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81567425     iterations=    12 aa      1.15000        0.582294         1.39148    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50416988     iterations=    16 aa    -0.800335        0.476533        0.518476    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77463852     iterations=    11 aa    -0.709611        -1.60053         1.91847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85765918     iterations=    13 aa     0.161658       -0.215322         2.29835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67378732     iterations=     8 aa     0.593355       -0.298825         2.58417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18154129     iterations=     9 aa    -0.411113       -0.862352        0.549236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82325376     iterations=     9 aa     -1.29098         1.65123        0.228425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77005510     iterations=    13 aa    -0.560303         1.58992        0.520192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01338565     iterations=    14 aa      1.42726       -0.381442         1.13988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74960195     iterations=    13 aa     0.185870        -1.87478        -1.90254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18154129     iterations=    12 aa    -0.143758       -0.986409         1.10073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86998387     iterations=    12 aa     -2.06850       -0.498201       -0.171233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24763064     iterations=    14 aa    -0.565600       -0.654314       -0.618526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81567425     iterations=    13 aa      1.03775        0.924384         1.82597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89447394     iterations=     7 aa     0.531396       -0.353652        -2.28120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89447394     iterations=     7 aa     -2.53054       -0.788587       -0.189979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85765918     iterations=    11 aa     0.238787       -0.189261         2.80757    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50416988     iterations=    27 aa    -0.434692        -2.38312       -0.965601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59288052     iterations=    10 aa     -1.07893        0.328489E-01    0.276426    
guidesymopt> BEST orientation guidesym value     -20.50416988     for aa    -0.8003350087        0.4765326019        0.5184763420     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9368637     RMS=    0.6510817593E-02
guidesymcheck> mean and sd:         0.4673476541        0.3294759582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6652053180        1.6652053180       -3.7872793269
guidesymcheck> mean and sd:         0.4497590810        0.3361277410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1375312872        2.9405166328       -3.6532787806
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16218 E=    -119.783922020173     steps=   69 RMS= 0.58729E-02 Markov E=    -120.936863727345     t=      995.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16219 E=    -120.238870934472     steps=  117 RMS= 0.68978E-02 Markov E=    -120.936863727345     t=      995.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16220 E=    -120.136236623507     steps=   78 RMS= 0.53462E-02 Markov E=    -120.936863727345     t=      995.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16221 E=    -119.606297068308     steps=   97 RMS= 0.79713E-02 Markov E=    -120.936863727345     t=      995.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16222 E=    -120.568759340888     steps=   67 RMS= 0.65230E-02 Markov E=    -120.936863727345     t=      995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16223 E=    -121.300200809682     steps=   82 RMS= 0.59560E-02 Markov E=    -120.936863727345     t=      995.3
guidesymopt> initial guidesym value for identity orientation=    -19.56272832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60729378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74402085     iterations=     8 aa      1.80632        0.388811        -2.15351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20182209     iterations=    11 aa      1.57427         1.54655       -0.117023E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17221683     iterations=     8 aa      1.05855       -0.240837        -1.89566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86396887     iterations=    10 aa     -1.14855       -0.854947        0.284425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24619244     iterations=    16 aa    -0.367011       -0.804450        0.463002E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17221683     iterations=    14 aa     -1.79633         2.33566        -1.43151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95361964     iterations=     9 aa     -1.61470        0.554773       -0.777275    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60729378     iterations=    11 aa     -1.00657       -0.964928         2.81755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86396887     iterations=     8 aa     0.896585        -1.83477         2.36188    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37699917     iterations=    14 aa      1.07412        0.501314         2.11177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24619244     iterations=    17 aa    -0.159049       -0.880440        0.511643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82016101     iterations=    10 aa     -2.20847        -1.54175        0.459710E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.51490899     iterations=    11 aa      1.48741        -2.25068        0.558640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17221683     iterations=    14 aa     0.543654        0.737275        0.236288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20182209     iterations=    24 aa      2.22567        0.494602       -0.619340    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60729378     iterations=    12 aa      2.26818       -0.432851        0.663158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17221683     iterations=    14 aa     -1.61475        -1.53568       -0.525359E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95361964     iterations=    16 aa     -1.62544        0.496170       -0.725753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95361964     iterations=    14 aa      1.11479        -1.35585        -1.65987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24619244     iterations=    11 aa     0.222020       -0.927361         1.27900    
guidesymopt> BEST orientation guidesym value     -20.60729378     for aa     0.5804577849         1.047485429        -2.310598940     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3002008     RMS=    0.5955991549E-02
guidesymcheck> mean and sd:         0.4717546226        0.3865580124 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4578847938        0.3948466219 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1535489413        2.9773183542       -3.7231710757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16224 E=    -120.425054265757     steps=   47 RMS= 0.64477E-02 Markov E=    -121.300200809682     t=      995.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16225 E=    -120.408144888593     steps=   68 RMS= 0.49132E-02 Markov E=    -121.300200809682     t=      995.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16226 E=    -119.591533925465     steps=  112 RMS= 0.76802E-02 Markov E=    -121.300200809682     t=      995.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16227 E=    -121.335368265154     steps=   53 RMS= 0.36761E-02 Markov E=    -121.300200809682     t=      995.5
guidesymopt> initial guidesym value for identity orientation=    -19.77135071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73415885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38452796     iterations=    15 aa     -1.40265        -1.71096        0.867405E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45319169     iterations=     7 aa     -1.45376         1.63651       -0.102072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86914408     iterations=    13 aa    -0.888279E-01    -1.27028        0.462036    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25544495     iterations=    21 aa    -0.997851         2.34666         1.21048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38452796     iterations=    14 aa     -2.36156        0.933550        -1.17987    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73415885     iterations=    18 aa     0.395889         1.08007        -2.05508    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73415885     iterations=    13 aa    -0.585419        0.732424       -0.187699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76555749     iterations=     9 aa     -1.09368        -1.25187        -1.10813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38452796     iterations=    11 aa    -0.175131         1.05449         1.70615    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73415885     iterations=    22 aa      1.80293        -1.28237        0.196789    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73415885     iterations=     9 aa    -0.972921        0.190257         1.11050    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73415885     iterations=    14 aa    -0.232605        -2.36981       -0.922806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30526363     iterations=    17 aa      1.22534       -0.192339         1.23170    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73415885     iterations=     9 aa    -0.674430        0.649386        0.530221E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45319169     iterations=    11 aa      1.06061        0.753884         2.46695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94554265     iterations=     6 aa      1.36647        -1.72601        -1.86262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45319169     iterations=    20 aa      1.02968       -0.566647E-01     1.28352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45319169     iterations=    22 aa    -0.840646        -1.08304        -2.63964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83057211     iterations=    12 aa     -1.47244        -2.52001        0.862964    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38452796     iterations=    18 aa    -0.342269         1.06838         1.96551    
guidesymopt> BEST orientation guidesym value     -20.73415885     for aa    -0.2326049527        -2.369811921       -0.9228056809     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3353683     RMS=    0.3676102922E-02
guidesymcheck> mean and sd:         0.4425721347        0.3469006122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8855327944        1.8855327944       -3.7549658192
guidesymcheck> mean and sd:         0.4679237106        0.3529998982 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16228 E=    -121.084867676879     steps=   67 RMS= 0.76711E-02 Markov E=    -121.335368265154     t=      995.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16229 E=    -121.334355470377     steps=   57 RMS= 0.79843E-02 Markov E=    -121.335368265154     t=      995.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16230 E=    -119.642524125322     steps=  105 RMS= 0.61722E-02 Markov E=    -121.334355470377     t=      995.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16231 E=    -121.173651862032     steps=   86 RMS= 0.46895E-02 Markov E=    -121.334355470377     t=      995.7
guidesymopt> initial guidesym value for identity orientation=    -19.67471598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93376271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93376271     iterations=    10 aa    -0.440629        0.837261       -0.535455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83217317     iterations=    10 aa      1.03528         1.61185         1.93007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93376271     iterations=    23 aa      2.38815        0.568946         1.06147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60030993     iterations=    21 aa     -1.81155       -0.677291        -3.42841    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93376271     iterations=    14 aa      2.04362       -0.916058        0.414169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60030993     iterations=    10 aa    -0.307190        -1.09342        -1.97178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45082559     iterations=     9 aa     -1.78208        -1.37136       -0.161450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45082559     iterations=    10 aa    -0.474465E-01    0.997137         1.50490    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93376271     iterations=    11 aa    -0.674904        -2.37091        -1.07847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00068086     iterations=     7 aa    -0.156877       -0.174461       -0.173744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93376271     iterations=    11 aa     -1.81037        -2.06365        -1.37964    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93376271     iterations=    15 aa      2.08878       -0.829241        0.461033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50750212     iterations=    20 aa     -1.19684        0.859360        -2.57541    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93376271     iterations=    17 aa      2.37922        0.719951         1.11144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90836019     iterations=    13 aa      1.34294        -1.14210         1.58747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15776270     iterations=    10 aa      1.44952       -0.478242       -0.745628    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93376271     iterations=    14 aa    -0.854049        0.418442        0.631865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83217317     iterations=     7 aa     -1.58817       -0.677998         1.03325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60030993     iterations=    13 aa     0.190671       -0.979871        -1.13270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15776270     iterations=    13 aa      1.16411        -1.21805        -1.50174    
guidesymopt> BEST orientation guidesym value     -20.93376271     for aa     -1.810370108        -2.063645679        -1.379640780     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1736519     RMS=    0.4689486724E-02
guidesymcheck> mean and sd:         0.4159921366        0.3534430501 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9259830258        1.9259830258       -3.7477035080
guidesymcheck> mean and sd:         0.4206555607        0.3435547542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4678031493        2.3114382084       -3.3343748297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16232 E=    -119.579543769314     steps=   82 RMS= 0.66425E-02 Markov E=    -121.173651862032     t=      995.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16233 E=    -118.498332010460     steps=   88 RMS= 0.77735E-02 Markov E=    -121.173651862032     t=      995.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16234 E=    -119.188013973127     steps=  108 RMS= 0.71354E-02 Markov E=    -121.173651862032     t=      995.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16235 E=    -121.173556792951     steps=   56 RMS= 0.56875E-02 Markov E=    -121.173651862032     t=      996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16236 E=    -119.387295130924     steps=  145 RMS= 0.74678E-02 Markov E=    -121.173556792951     t=      996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16237 E=    -120.911967672633     steps=  111 RMS= 0.41611E-02 Markov E=    -121.173556792951     t=      996.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16238 E=    -120.690989030541     steps=  166 RMS= 0.71409E-02 Markov E=    -121.173556792951     t=      996.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16239 E=    -119.958190532589     steps=  100 RMS= 0.70387E-02 Markov E=    -121.173556792951     t=      996.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16240 E=    -120.463530572340     steps=   48 RMS= 0.70419E-02 Markov E=    -121.173556792951     t=      996.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16241 E=    -120.309858872884     steps=   84 RMS= 0.72664E-02 Markov E=    -121.173556792951     t=      996.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16242 E=    -120.677478340985     steps=   89 RMS= 0.57002E-02 Markov E=    -121.173556792951     t=      996.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16243 E=    -120.421412289944     steps=  117 RMS= 0.69625E-02 Markov E=    -121.173556792951     t=      996.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16244 E=    -121.173189919482     steps=   90 RMS= 0.68946E-02 Markov E=    -121.173556792951     t=      996.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16245 E=    -119.819913076091     steps=  128 RMS= 0.75849E-02 Markov E=    -121.173189919482     t=      996.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16246 E=    -121.099351560389     steps=   79 RMS= 0.78605E-02 Markov E=    -121.173189919482     t=      996.6
guidesymopt> initial guidesym value for identity orientation=    -19.76351357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70740536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51237703     iterations=    14 aa     0.724903        0.561517       -0.244816    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70740536     iterations=    13 aa    -0.731940        0.552450        0.339199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32546509     iterations=    16 aa     -1.12603       -0.196752        -1.20016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89872003     iterations=    14 aa     -2.47878        0.366057         2.18151    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70740536     iterations=    10 aa     0.360160        -2.27810       -0.624815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89872003     iterations=    11 aa    -0.709168        -1.26768       -0.370934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51237703     iterations=    16 aa      1.31780        -2.27394         1.24772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92235252     iterations=    12 aa     -3.27458       -0.399713        0.165115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46325591     iterations=    15 aa    -0.186533         2.30201       -0.783142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46325591     iterations=    15 aa     -2.31766       -0.972089         1.18985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46325591     iterations=     9 aa     -2.23104        -1.33893         1.29425    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70740536     iterations=    13 aa      1.24366        -1.85638       -0.165444    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70740536     iterations=    12 aa      2.32481       -0.286298        0.746051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14765089     iterations=    13 aa     0.143013         1.36977       -0.195098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14765089     iterations=    10 aa     0.845442         1.18607        -1.04808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95220715     iterations=    14 aa     -1.21571         1.34852         2.38582    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70740536     iterations=    14 aa    -0.619537        0.669593        0.898131E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46325591     iterations=    16 aa    -0.870750        -1.06188        -2.65889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46325591     iterations=    27 aa      2.59562         1.55330        -1.50411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51237703     iterations=    13 aa      1.00668        0.148093E-01    -1.43346    
guidesymopt> BEST orientation guidesym value     -20.70740536     for aa      1.243661031        -1.856375979       -0.1654439860     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0993516     RMS=    0.7860547111E-02
guidesymcheck> mean and sd:         0.4168558181        0.3397416405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9495842001        1.9495842001       -3.7249439235
guidesymcheck> mean and sd:         0.4255449694        0.3215889959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4125842522        1.5257832431       -3.7144826899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16247 E=    -120.810160461796     steps=   59 RMS= 0.64202E-02 Markov E=    -121.099351560389     t=      996.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16248 E=    -120.595247092093     steps=   84 RMS= 0.79420E-02 Markov E=    -121.099351560389     t=      996.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16249 E=    -121.099925467938     steps=   79 RMS= 0.58316E-02 Markov E=    -121.099351560389     t=      996.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16250 E=    -120.588429709377     steps=   78 RMS= 0.61531E-02 Markov E=    -121.099925467938     t=      996.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16251 E=    -121.077872602916     steps=   80 RMS= 0.56675E-02 Markov E=    -121.099925467938     t=      996.9
guidesymopt> initial guidesym value for identity orientation=    -19.78910882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63717231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72842691     iterations=    12 aa     -1.97922        0.104850        -2.43160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90919699     iterations=    12 aa    -0.325291         1.49435         2.01886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40440588     iterations=    11 aa     0.773916       -0.856301        0.756857E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11421335     iterations=     6 aa     -1.38566        0.698662        -1.62096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11421335     iterations=     7 aa    -0.488160        -1.36416         1.18747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40305139     iterations=     9 aa     -2.24125        0.479403        0.687965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40440588     iterations=    11 aa     -1.90881        0.741784        0.648225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20420493     iterations=     9 aa      2.40295       -0.376653        -1.33610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56522035     iterations=    13 aa      1.95648        -1.10567        0.336321    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63717231     iterations=    13 aa      1.01736       -0.155866        -1.55438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40440588     iterations=    11 aa     -2.12796        0.188734        0.987747    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63717231     iterations=    18 aa      2.03122        -2.05390         1.42284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40305139     iterations=    13 aa     -2.39179       -0.787746         1.17373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40305139     iterations=    15 aa     0.678279       -0.652692        0.141237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11421335     iterations=     9 aa     0.184457E-01     2.06371         1.42278    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63717231     iterations=    10 aa     -2.13838       -0.711821       -0.402897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21116576     iterations=    13 aa     -1.80223        0.345868         2.16823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91980625     iterations=    14 aa    -0.144148        0.215712        -3.17020    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63717231     iterations=    14 aa     -2.35830        0.380257       -0.888297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40305139     iterations=    10 aa      1.76139         2.04546        -1.36008    
guidesymopt> BEST orientation guidesym value     -20.63717231     for aa      1.026629006       -0.2695420416        -1.743446961     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0778726     RMS=    0.5667540382E-02
guidesymcheck> mean and sd:         0.3990783647        0.2536809442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2747691509        1.2747691509       -3.7876690610
guidesymcheck> mean and sd:         0.4196004321        0.2829929818 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16252 E=    -120.248563088688     steps=   93 RMS= 0.52259E-02 Markov E=    -121.077872602916     t=      997.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16253 E=    -119.441902055135     steps=  109 RMS= 0.76199E-02 Markov E=    -121.077872602916     t=      997.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16254 E=    -120.532015841053     steps=   54 RMS= 0.55529E-02 Markov E=    -121.077872602916     t=      997.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16255 E=    -120.236433926309     steps=   85 RMS= 0.55338E-02 Markov E=    -121.077872602916     t=      997.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16256 E=    -119.367027482462     steps=  118 RMS= 0.68794E-02 Markov E=    -121.077872602916     t=      997.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16257 E=    -120.556143898514     steps=  116 RMS= 0.52920E-02 Markov E=    -121.077872602916     t=      997.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16258 E=    -120.287111532241     steps=   73 RMS= 0.67663E-02 Markov E=    -121.077872602916     t=      997.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16259 E=    -120.914118118696     steps=   87 RMS= 0.65863E-02 Markov E=    -121.077872602916     t=      997.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16260 E=    -120.358590711255     steps=   91 RMS= 0.63545E-02 Markov E=    -121.077872602916     t=      997.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16261 E=    -119.816956036252     steps=  137 RMS= 0.58879E-02 Markov E=    -121.077872602916     t=      997.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16262 E=    -120.798011887169     steps=   84 RMS= 0.63263E-02 Markov E=    -121.077872602916     t=      997.5
guidesymopt> initial guidesym value for identity orientation=    -19.68344665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30345837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44924089     iterations=    12 aa     0.913125        0.337273       -0.570907    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81719242     iterations=     9 aa     0.263642       -0.174985       -0.529709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.52562150     iterations=    14 aa      2.61745        0.845652        0.352068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93755098     iterations=    17 aa    -0.497438         2.03096        0.912586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11523854     iterations=    18 aa      1.12465         1.02414        -1.39855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00009402     iterations=     9 aa     0.364544        0.261074       -0.680083E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13711700     iterations=    17 aa      1.99910         1.14179       -0.631451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11523854     iterations=    12 aa     0.216580        -1.76187        0.153015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07982077     iterations=    11 aa    -0.772101        -1.75943         1.69689    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44924089     iterations=     8 aa     0.931659        0.297427       -0.653238    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11523854     iterations=     7 aa     0.543352        -1.70755        0.420395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36024119     iterations=    23 aa    -0.831913       -0.358205       -0.505436    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.44924089     iterations=    11 aa    -0.779928        -2.11314        0.615650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30345837     iterations=     9 aa      1.13098       -0.172939         1.17053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42452970     iterations=     8 aa      2.18581       -0.707462        0.548748    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90620495     iterations=     9 aa     0.146378         1.39429         1.09353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81719242     iterations=    12 aa     -1.04881         2.72765       -0.356468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81719242     iterations=    10 aa     -1.05006         2.72706       -0.356319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81719242     iterations=     8 aa    -0.402974        -3.13734        0.489548    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.44924089     iterations=    10 aa     -2.11115       -0.660514       -0.405640    
guidesymopt> BEST orientation guidesym value     -20.44924089     for aa     0.9316585789        0.2974268008       -0.6532376399     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7980119     RMS=    0.6326284859E-02
guidesymcheck> mean and sd:         0.4395113364        0.2921068188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4048532421        1.4048532421       -3.8267583973
guidesymcheck> mean and sd:         0.4407714130        0.2839190347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16263 E=    -120.798110586336     steps=   66 RMS= 0.66582E-02 Markov E=    -120.798011887169     t=      997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16264 E=    -119.417106343535     steps=  107 RMS= 0.67986E-02 Markov E=    -120.798110586336     t=      997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16265 E=    -120.799281587879     steps=   61 RMS= 0.60665E-02 Markov E=    -120.798110586336     t=      997.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16266 E=    -120.949693151275     steps=   76 RMS= 0.75188E-02 Markov E=    -120.799281587879     t=      997.7
guidesymopt> initial guidesym value for identity orientation=    -19.80487900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47060410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93558120     iterations=     7 aa     -1.30653        0.590768         1.41268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40437599     iterations=    14 aa    -0.728507       -0.933717        -2.54125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58924949     iterations=     8 aa    -0.306461        0.867313       -0.736368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91801461     iterations=     7 aa     0.651265        -1.82570         1.53876    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62224470     iterations=     9 aa    -0.726805         1.15297         2.65237    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91656008     iterations=     9 aa     0.835904       -0.407006       -0.717062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58924949     iterations=    12 aa    -0.505042        -2.39453       -0.953638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26469848     iterations=     9 aa    -0.951980        -1.58233       -0.796145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88542071     iterations=    21 aa     -3.08632       -0.600182       -0.221990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26469848     iterations=    18 aa     -1.29248        -1.40684        -1.07105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76374680     iterations=    17 aa     -1.17897        -1.35635         2.11470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58924949     iterations=    10 aa      2.42339        0.803368         1.12472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00349872     iterations=    11 aa     0.498101       -0.289319        -2.32458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57220793     iterations=     9 aa    -0.904204       -0.197946       -0.840002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58924949     iterations=     7 aa      2.26323         1.51261         1.29658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57220793     iterations=    17 aa     0.208307        -1.06993         2.01675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47060410     iterations=    13 aa      1.26193        0.399792         1.98660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58924949     iterations=    18 aa      2.32187       -0.357090        0.713702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31842210     iterations=    11 aa    -0.176141         2.29279        0.572218    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62224470     iterations=     9 aa     -2.06718       -0.792589       -0.319617    
guidesymopt> BEST orientation guidesym value     -20.62224470     for aa    -0.7268053087         1.152972379         2.652365734     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9496932     RMS=    0.7518770681E-02
guidesymcheck> mean and sd:         0.4279075625        0.2831911522 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4206121256        1.4206121256       -3.7052371953
guidesymcheck> mean and sd:         0.4216503733        0.2651349698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16267 E=    -120.320701672842     steps=  125 RMS= 0.58935E-02 Markov E=    -120.949693151275     t=      997.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16268 E=    -120.641261254388     steps=  113 RMS= 0.66873E-02 Markov E=    -120.949693151275     t=      997.9
guidesymopt> initial guidesym value for identity orientation=    -19.60097032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72776169    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72776169     iterations=    13 aa     -1.04453       -0.233490         1.85803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72776169     iterations=    11 aa     -1.05126       -0.317401         1.98895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09268466     iterations=     9 aa      1.14286        -1.40865        -1.38835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77813819     iterations=    14 aa    -0.246750        0.786348E-02   -0.321644    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72776169     iterations=     8 aa    -0.999905        0.110411E-01     1.44009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45878182     iterations=    19 aa    -0.320015        -2.30324        0.758090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82991545     iterations=    12 aa    -0.862716E-01    -1.19731         2.36537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79984339     iterations=     7 aa     -2.79204        0.616217        0.264270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52723929     iterations=     6 aa     -1.47638        0.335373E-01    -2.51278    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09268466     iterations=    12 aa    -0.444133        -1.89137         1.95669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75499744     iterations=    11 aa    -0.165185        0.790170E-01     1.08487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79984339     iterations=     7 aa     -1.84548        -2.56708        0.511866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80279298     iterations=     5 aa      1.20060         1.45560        -2.39735    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72776169     iterations=    16 aa    -0.835674        0.396441        0.644638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77813819     iterations=    10 aa    -0.968455E-01    -3.15590       -0.385008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79984339     iterations=    16 aa     -2.61333         1.10247        0.187760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77813819     iterations=     9 aa      2.69590         1.07434        0.884952E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06138219     iterations=     8 aa     0.101417         1.98173         1.46282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79637086     iterations=     9 aa    -0.306248         1.62126         1.51405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77813819     iterations=     9 aa    -0.604310E-01   -0.318150         2.49060    
guidesymopt> BEST orientation guidesym value     -20.72776169     for aa     0.2562196486         1.043686230        -1.879593588     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6412613     RMS=    0.6687252851E-02
guidesymcheck> mean and sd:         0.4181595139        0.2976091347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4257715971        0.3056346324 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16269 E=    -120.092552680080     steps=  110 RMS= 0.55482E-02 Markov E=    -120.641261254388     t=      998.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16270 E=    -119.547240057789     steps=  124 RMS= 0.73829E-02 Markov E=    -120.641261254388     t=      998.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16271 E=    -120.641396824902     steps=   59 RMS= 0.71767E-02 Markov E=    -120.641261254388     t=      998.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16272 E=    -119.510832451083     steps=  118 RMS= 0.60755E-02 Markov E=    -120.641396824902     t=      998.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16273 E=    -120.544043976794     steps=   78 RMS= 0.77953E-02 Markov E=    -120.641396824902     t=      998.2
guidesymopt> initial guidesym value for identity orientation=    -19.72450153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61120064    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93852202     iterations=    15 aa     -1.05638       -0.261494         1.84231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66217687     iterations=    19 aa      1.01481       -0.301149        -1.89125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94482494     iterations=    14 aa     0.324968         2.98292        0.195152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60516824     iterations=    16 aa     0.994582        0.133543         1.81518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60516824     iterations=    24 aa     -2.46415       -0.180094        0.898121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66217687     iterations=    19 aa     0.637658        0.624798        0.717492E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24655550     iterations=    12 aa     0.829313         1.14916        -1.14141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96761642     iterations=    14 aa      2.11510       -0.927493         1.15870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60516824     iterations=    17 aa     -2.28961        -1.53689         1.25174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73853667     iterations=    10 aa     0.302373         2.06094        -1.85040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24655550     iterations=     9 aa      1.69543        0.451766        -2.20297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66217687     iterations=     8 aa     -2.04288       -0.983844       -0.308071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87413336     iterations=     8 aa     -1.27083         1.50751       -0.696080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66217687     iterations=    18 aa     -2.37639        0.372743E-01   -0.777140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61120064     iterations=    12 aa     0.461296E-01     2.33159        0.907157    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66217687     iterations=    17 aa     0.260174        0.900063         1.02795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60516824     iterations=    28 aa    -0.861040         2.14190       -0.357872    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94482494     iterations=     9 aa      2.72075        -1.39445       -0.263999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61120064     iterations=     9 aa     -1.03667       -0.625435E-01    -1.20875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61120064     iterations=    23 aa    -0.987455       -0.211645       -0.934353    
guidesymopt> BEST orientation guidesym value     -20.93852202     for aa     -1.056381608       -0.2614942999         1.842307226     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5440440     RMS=    0.7795260406E-02
guidesymcheck> mean and sd:         0.3960406472        0.2993750320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3814536320        1.3814536320       -3.7381371438
guidesymcheck> mean and sd:         0.3881220836        0.2756085886 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16274 E=    -120.956036070975     steps=   77 RMS= 0.62389E-02 Markov E=    -120.544043976794     t=      998.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.54520408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39548675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58050999     iterations=    14 aa     0.510565       -0.852060        -1.53605    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49721232     iterations=     8 aa     0.439835        -1.09093         2.03055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49721232     iterations=    16 aa      1.76299         1.29874       -0.226778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83013124     iterations=    11 aa    -0.822709        -1.50329       -0.828943    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49721232     iterations=    14 aa    -0.176936       -0.993812         1.02824    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49721232     iterations=    15 aa    -0.239515       -0.969219        0.907565    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51413356     iterations=    15 aa      1.05549       -0.934587        -2.73559    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67592983     iterations=    16 aa    -0.174799        0.971109        -1.19395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39548675     iterations=    12 aa    -0.188420         2.35012       -0.791783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39548675     iterations=     8 aa    -0.401946        -1.07819        -2.17609    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78003557     iterations=    13 aa    -0.625785        -1.75099       -0.580819    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67592983     iterations=    11 aa     -1.05429       -0.374505         1.99130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49721232     iterations=     9 aa     0.516504        -1.08746         2.13512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96237103     iterations=     7 aa      2.41298         1.65861        0.793876E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67592983     iterations=    16 aa     0.462378         1.08698        -2.23447    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67592983     iterations=    12 aa    -0.372594        -2.41016        -1.00624    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67592983     iterations=    12 aa      1.20036        -1.88276       -0.282054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51413356     iterations=    13 aa     0.243004        -2.35041        0.925269    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67592983     iterations=    12 aa     0.306355         1.08139        -2.01328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83013124     iterations=     9 aa     -1.51747        -1.10608        -1.45491    
guidesymopt> BEST orientation guidesym value     -20.67592983     for aa    -0.3725935613        -2.410164796        -1.006242889     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -120.9560361     RMS=    0.6238879746E-02
guidesymcheck> mean and sd:         0.4072288028        0.3632215075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1162264058        2.1162264058       -3.4195240043
guidesymcheck> mean and sd:         0.3822215722        0.2826282858 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16275 E=    -118.710168602364     steps=   83 RMS= 0.76500E-02 Markov E=    -120.956036070975     t=      998.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16276 E=    -120.597958806362     steps=   69 RMS= 0.66359E-02 Markov E=    -120.956036070975     t=      998.4
guidesymopt> initial guidesym value for identity orientation=    -19.57751238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22679234    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43421270     iterations=    15 aa      1.86322         1.18316       -0.283058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22679234     iterations=    15 aa      1.08918       -0.745090E-01     1.80448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.43879651     iterations=    11 aa    -0.361969         1.85827         1.82440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89268951     iterations=    15 aa      1.36674        -1.19140         1.21761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22679234     iterations=    12 aa     -1.60741         1.54053        0.320081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.46232602     iterations=     9 aa     -2.06226         2.03994        0.712135    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43421270     iterations=     9 aa     0.740155        -1.05541         2.45697    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57743220     iterations=     8 aa    -0.352766         1.07939         1.97012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60262507     iterations=     7 aa    -0.965458        0.482947         1.69226    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57851768     iterations=    19 aa     0.477247        -2.27469       -0.636921    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62694164     iterations=     8 aa      1.18067       -0.126437       -0.824129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81712747     iterations=    14 aa     0.267306       -0.341869        -3.08020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01464309     iterations=    12 aa     -1.84949        0.529949        0.658238E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13664896     iterations=    14 aa     -1.22201        0.403972        0.738640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89268951     iterations=     9 aa      1.42750        0.956608        -1.58904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95565894     iterations=    10 aa    -0.104748       -0.178665         1.20148    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57851768     iterations=    12 aa    -0.923925        0.193702         1.02818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22679234     iterations=    12 aa     -1.87926         1.24953        0.511765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88577272     iterations=    17 aa     -3.16064       -0.402757       -0.672767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74311355     iterations=    15 aa    -0.732599         1.04149        0.388081    
guidesymopt> BEST orientation guidesym value     -20.57851768     for aa    -0.9239251372        0.1937022135         1.028179418     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5979588     RMS=    0.6635926221E-02
guidesymcheck> mean and sd:         0.4169993444        0.3189129665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4906601046        1.4906601046       -3.2406863256
guidesymcheck> mean and sd:         0.4541936509        0.3980118131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7778857869        2.5910302230       -3.1335518143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16277 E=    -119.044683621981     steps=  166 RMS= 0.70558E-02 Markov E=    -120.597958806362     t=      998.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16278 E=    -120.976567225389     steps=  109 RMS= 0.73626E-02 Markov E=    -120.597958806362     t=      998.6
guidesymopt> initial guidesym value for identity orientation=    -19.63682512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49142392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94560846     iterations=    18 aa    -0.843722E-01    0.899959E-01    -1.40626    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71585074     iterations=     8 aa     -1.15886       -0.225475         1.75155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49142392     iterations=    20 aa    -0.843249E-01    -2.33221        0.804430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08016918     iterations=     7 aa     0.922698         1.27408         2.03717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51620280     iterations=    12 aa      2.10697        0.789989       -0.538127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89824932     iterations=     8 aa     -1.25104         1.05910        -1.28282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51620280     iterations=    12 aa     0.195550        -1.06026         1.66216    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71585074     iterations=     7 aa     -1.89059        -1.97147        -1.52088    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51620280     iterations=     9 aa      2.08975        0.824404       -0.519869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60052612     iterations=    16 aa     -1.96862       -0.477980         1.58685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89824932     iterations=    11 aa    -0.842818        -1.46945         1.47945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51620280     iterations=    15 aa     -1.09056        0.136191        -1.77341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07082051     iterations=    18 aa     0.868716       -0.333583         1.41939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59615953     iterations=    11 aa    -0.748925         2.54080        -1.57443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87630859     iterations=     7 aa     0.518155        0.314459        -2.72990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89824932     iterations=     7 aa      1.36150        -1.18499        -1.22689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88651602     iterations=     7 aa     -2.26098       -0.381815        -1.39278    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71585074     iterations=     9 aa      1.81901        -1.12195        0.268361    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71585074     iterations=     7 aa     -1.17114       -0.440407         2.04142    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71585074     iterations=    14 aa     -1.01527        -1.26818         2.90118    
guidesymopt> BEST orientation guidesym value     -20.71585074     for aa     -1.158857435       -0.2254752592         1.751551426     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9765672     RMS=    0.7362606362E-02
guidesymcheck> mean and sd:         0.4035161898        0.2947795648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3610824233        1.3610824233       -3.6889856608
guidesymcheck> mean and sd:         0.4230418191        0.3292030454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6392608379        2.1837942949       -3.8719279684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16279 E=    -120.523186963484     steps=   83 RMS= 0.79959E-02 Markov E=    -120.976567225389     t=      998.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16280 E=    -120.325518551286     steps=   81 RMS= 0.76427E-02 Markov E=    -120.976567225389     t=      998.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16281 E=    -120.683980793061     steps=  112 RMS= 0.61429E-02 Markov E=    -120.976567225389     t=      998.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16282 E=    -119.613707365310     steps=  115 RMS= 0.79012E-02 Markov E=    -120.976567225389     t=      998.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16283 E=    -120.460975280866     steps=   97 RMS= 0.73531E-02 Markov E=    -120.976567225389     t=      998.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16284 E=    -119.883571475691     steps=   84 RMS= 0.79618E-02 Markov E=    -120.976567225389     t=      998.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16285 E=    -120.833070088842     steps=   73 RMS= 0.79907E-02 Markov E=    -120.976567225389     t=      999.0
guidesymopt> initial guidesym value for identity orientation=    -19.64428914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92134232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93418234     iterations=     9 aa    -0.812272        0.638560        0.212997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43567912     iterations=    18 aa     0.807662        -1.53799        -3.26148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09990811     iterations=    11 aa    -0.294714         1.26986       -0.502602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85546883     iterations=    15 aa    -0.320845         1.22842        0.234247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92134232     iterations=    11 aa     0.804596       -0.883107        0.116864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43567912     iterations=    10 aa     -1.84346        -1.22416       -0.232578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91379843     iterations=    10 aa     -1.31074        0.957370        -1.17673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31418281     iterations=     8 aa      1.96507        0.953293       -0.413476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31418281     iterations=    16 aa      1.83083         1.16186       -0.283876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20028678     iterations=    13 aa     0.665076         2.30338       -0.872422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00298857     iterations=    14 aa     0.240662         2.38103        -1.70076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84480287     iterations=     9 aa    -0.330024        0.404923E-01    -1.11609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85546883     iterations=    19 aa     -1.48130        0.455097         1.93006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00298857     iterations=    16 aa      1.11155       -0.590837       -0.366176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00298857     iterations=    10 aa     -1.62674        -1.36243         1.26713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90089807     iterations=    12 aa     0.721523        -2.63453       -0.626345E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31418281     iterations=    11 aa      2.34518       -0.628713        -1.14758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91379843     iterations=    24 aa     -1.46532        0.475312       -0.682077    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93418234     iterations=    12 aa      2.28611        0.700600         1.19534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90089807     iterations=     7 aa    -0.139243        0.387676       -0.640539E-01
guidesymopt> BEST orientation guidesym value     -20.93418234     for aa      2.286113222        0.7006003088         1.195340624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8330701     RMS=    0.7990659002E-02
guidesymcheck> mean and sd:         0.3883352953        0.3227131174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6052143184        1.6052143184       -3.8362119077
guidesymcheck> mean and sd:         0.3614775048        0.2685485917 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16286 E=    -120.638876582210     steps=   67 RMS= 0.53680E-02 Markov E=    -120.833070088842     t=      999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16287 E=    -119.781723031892     steps=  113 RMS= 0.79043E-02 Markov E=    -120.833070088842     t=      999.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16288 E=    -120.179046593283     steps=   72 RMS= 0.60333E-02 Markov E=    -120.833070088842     t=      999.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16289 E=    -120.838447156986     steps=   71 RMS= 0.73748E-02 Markov E=    -120.833070088842     t=      999.2
guidesymopt> initial guidesym value for identity orientation=    -19.59619583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45965713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26082125     iterations=    11 aa     0.528801       -0.740160        0.153865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67272065     iterations=     8 aa      2.09524         1.30336        0.630644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26082125     iterations=    10 aa     -1.73244         1.44851        0.364467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80191612     iterations=    13 aa     -1.32804        0.715452         1.63946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87765213     iterations=    10 aa     0.127895        0.419971        -1.31714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95927997     iterations=    15 aa     -1.90709       -0.411664E-01    0.397697    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79098345     iterations=    11 aa    -0.504190        0.922704       -0.515650    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87765213     iterations=    10 aa     0.151424        0.417856        -1.41950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82604451     iterations=    17 aa    -0.696962E-01   -0.166022         2.60620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30279462     iterations=    19 aa      2.04880        -1.79918        -1.47012    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79098345     iterations=    21 aa      2.19557       -0.246085        0.789045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30279462     iterations=    15 aa    -0.990618         2.27758         1.23799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95927997     iterations=    14 aa     -1.88597       -0.516084        0.725094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30279462     iterations=    21 aa     -1.13851        0.697532        -2.41569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.52325424     iterations=     7 aa     0.248325E-01    -1.31234        -2.35537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30279462     iterations=    14 aa     -1.08523       -0.408449E-01    -1.39540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30279462     iterations=    16 aa      2.22078        -1.33777        -1.36417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30279462     iterations=    14 aa      1.85771         1.11649       -0.303934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45965713     iterations=    16 aa     -2.38569        0.388942        -1.00941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26082125     iterations=    15 aa     -1.02522       -0.788129        -2.62929    
guidesymopt> BEST orientation guidesym value     -20.79098345     for aa    -0.5041897647        0.9227035908       -0.5156500169     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8384472     RMS=    0.7374811498E-02
guidesymcheck> mean and sd:         0.4109224918        0.3691637724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.2097455921        2.2097455921       -3.1396207438
guidesymcheck> mean and sd:         0.4417674911        0.4202510053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.2406920802        4.4504376723       -3.1396207438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16290 E=    -119.799120463154     steps=  118 RMS= 0.72665E-02 Markov E=    -120.838447156986     t=      999.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16291 E=    -120.389686698132     steps=  111 RMS= 0.72261E-02 Markov E=    -120.838447156986     t=      999.3
guidesymopt> initial guidesym value for identity orientation=    -20.39259979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40952775    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52293369     iterations=    16 aa     -1.36108        0.447285       -0.956459    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53261293     iterations=    12 aa     0.742409       -0.313648         1.28573    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93729625     iterations=    12 aa     0.705848         1.21658        -2.57105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75378964     iterations=    14 aa    -0.830194       -0.458522       -0.682186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50871630     iterations=    10 aa    -0.882163         1.49297        -1.71375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75378964     iterations=    21 aa     -1.09817        0.235636        -1.98315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39174391     iterations=    12 aa    -0.329792       -0.326066        -2.52622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43711887     iterations=     7 aa     -1.03947         1.72726       -0.976840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84194740     iterations=     7 aa     -1.03865        -1.03440        -2.74153    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93729625     iterations=    13 aa    -0.929909        -2.37971        -1.33613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76499177     iterations=    14 aa     -1.20033       -0.111812        -1.02946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84194740     iterations=    13 aa     -2.14352        0.596844        0.605916    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53261293     iterations=    11 aa     0.359852       -0.655920        0.141797E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39174391     iterations=     9 aa    -0.159055       -0.366261        -1.77624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19119997     iterations=     9 aa    -0.726535         1.21761        0.123932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43711887     iterations=     8 aa    -0.255343         2.20904        -1.47585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52293369     iterations=     7 aa     -1.38384        0.178445       -0.643847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75378964     iterations=    14 aa    -0.719383       -0.594465       -0.338131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36031566     iterations=    10 aa     -2.46061        -1.94488        0.287525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24110576     iterations=     8 aa      1.49974        -1.49645         1.31764    
guidesymopt> BEST orientation guidesym value     -20.93729625     for aa     0.7058481462         1.216577690        -2.571047648     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3896867     RMS=    0.7226141859E-02
guidesymcheck> mean and sd:         0.4477274027        0.3607803307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.0633260929        2.0633260929       -3.2532200677
guidesymcheck> mean and sd:         0.4511510222        0.3415748900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7166548858        2.6382562112       -3.5824040333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16292 E=    -119.883085108646     steps=   90 RMS= 0.62136E-02 Markov E=    -120.389686698132     t=      999.4
guidesymopt> initial guidesym value for identity orientation=    -20.08817014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72885043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58943130     iterations=    18 aa    -0.963776        -1.03833         2.57888    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58943130     iterations=     9 aa     0.922617        -1.99773       -0.579492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11406829     iterations=     8 aa     0.173913        0.703515        -2.04961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65722986     iterations=     7 aa     0.588167       -0.889760       -0.324620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38242271     iterations=    12 aa     -1.56855         1.85216       -0.179638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93596413     iterations=    12 aa     0.835196        -1.60270         1.51832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20375829     iterations=    20 aa     -2.79166        0.911471E-01    0.729922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13531689     iterations=    14 aa    -0.143839        -1.73455         1.90894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58943130     iterations=    16 aa    -0.993036       -0.953956         2.48618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20375829     iterations=    16 aa      2.07314         1.96324       -0.793311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65722986     iterations=    18 aa    -0.407024        -1.21331        -1.93095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58943130     iterations=    10 aa    -0.381625        -2.39764        -1.17732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65722986     iterations=    22 aa    -0.430153         2.11039       -0.674100    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72885043     iterations=    14 aa     0.574402        -2.26628         1.28125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18459949     iterations=     7 aa     -1.55243       -0.239583E-01    0.220232E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19142292     iterations=     8 aa     0.654594         1.49670        0.645438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19142292     iterations=     7 aa     0.801608        -1.75644         1.88252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20482412     iterations=    10 aa     -2.92360       -0.581902        0.668318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87777281     iterations=    18 aa     -2.65243       -0.531549        -1.04904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65722986     iterations=    29 aa      1.75977         1.97209        -1.54618    
guidesymopt> BEST orientation guidesym value     -20.72885043     for aa     0.5744017577        -2.266275144         1.281248573     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8830851     RMS=    0.6213610357E-02
guidesymcheck> mean and sd:         0.4576397950        0.3519875960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5733242632        1.5733242632       -3.3277046248
guidesymcheck> mean and sd:         0.4543066089        0.3490533077 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16293 E=    -120.184352851444     steps=  126 RMS= 0.55075E-02 Markov E=    -119.883085108646     t=      999.5
guidesymopt> initial guidesym value for identity orientation=    -19.84297480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55889089    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00468933     iterations=    12 aa    -0.738895        -1.70969         1.85649    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55889089     iterations=    23 aa     -1.31876        -1.70893        0.214472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82941706     iterations=    11 aa      1.97223       -0.505726         2.07448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82887811     iterations=    43 aa    -0.855826E-01    -1.76470         1.15931    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55889089     iterations=     9 aa     0.712644        -2.35361         1.20517    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62424479     iterations=    25 aa      1.73621         1.40099       -0.126995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86101836     iterations=     9 aa     0.390891E-01    0.818319       -0.711156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09355241     iterations=    14 aa     0.746798        -1.86962       -0.753944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78848863     iterations=     7 aa     0.740698         2.54974        0.481309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55889089     iterations=    16 aa    -0.495056         1.17162         2.22792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88740986     iterations=    16 aa      1.11650        0.201047       -0.153971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88740986     iterations=     6 aa     0.176298        -2.48307         1.55399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68916562     iterations=     7 aa      2.11708        0.348351        0.854913E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91816272     iterations=    11 aa    -0.197179         3.25425        0.344599E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62424479     iterations=    17 aa    -0.964904         1.05684        -2.90732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41631837     iterations=    17 aa      1.22113        0.235579         1.75451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80518384     iterations=    10 aa      1.99491        0.956719        -1.47962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00468933     iterations=    14 aa      1.16988        -1.34046        -1.20094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30099022     iterations=    18 aa      1.22835         1.00488        -2.82930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88740986     iterations=    13 aa     0.882361        -1.07910        -1.99997    
guidesymopt> BEST orientation guidesym value     -20.62424479     for aa      1.736213617         1.400992599       -0.1269954521     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1843529     RMS=    0.5507512828E-02
guidesymcheck> mean and sd:         0.4391989737        0.3616957299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6109680527        1.6109680527       -3.5815496693
guidesymcheck> mean and sd:         0.4472609007        0.3709221538 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16294 E=    -120.431530070992     steps=   99 RMS= 0.62979E-02 Markov E=    -120.184352851444     t=      999.6
guidesymopt> initial guidesym value for identity orientation=    -19.54997656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42345566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94755005     iterations=    18 aa     -1.54653       -0.270370        0.286274E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66990567     iterations=    17 aa      2.12196        0.872117         1.94899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18106124     iterations=    13 aa     0.623158       -0.561787        0.599076E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44836437     iterations=     9 aa     -2.45191        0.877222        -1.23255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85784343     iterations=     9 aa      1.69808       -0.588962         1.93632    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46949008     iterations=    14 aa     -1.16942       -0.537793         2.20888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71618885     iterations=     6 aa      1.80854        -2.34914        0.115582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44836437     iterations=    12 aa     -2.43671        0.942803E-01   -0.994838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42345566     iterations=    12 aa     0.104530        -1.03594         1.60860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82282905     iterations=     7 aa    -0.696289         1.27849        0.833777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.56841354     iterations=     7 aa      2.71155       -0.144050E-01     1.32064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92162550     iterations=    14 aa     0.198049        -1.10437         1.21346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.53203035     iterations=     7 aa     -2.04735       -0.372476        0.168823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85784343     iterations=    14 aa    -0.329781        -1.41239       -0.378098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18106124     iterations=    13 aa     -2.41422       -0.953981         1.05261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85784343     iterations=    10 aa     -1.82296       -0.426981        -2.08014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82282905     iterations=     8 aa      1.46182        0.785265        -1.72354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42345566     iterations=    17 aa     -1.56840         2.17843         1.31207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44836437     iterations=     9 aa    -0.965414        -2.01089        0.211938    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18106124     iterations=    24 aa     0.924132        0.842066E-02     1.44966    
guidesymopt> BEST orientation guidesym value     -20.46949008     for aa     -1.169422679       -0.5377927093         2.208880037     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4315301     RMS=    0.6297918261E-02
guidesymcheck> mean and sd:         0.4559533043        0.3293077914 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4723615076        0.3466656566 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16295 E=    -118.919083994957     steps=   90 RMS= 0.70700E-02 Markov E=    -120.431530070992     t=      999.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16296 E=    -118.791941573627     steps=  138 RMS= 0.76747E-02 Markov E=    -120.431530070992     t=      999.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16297 E=    -120.109353970330     steps=  149 RMS= 0.69585E-02 Markov E=    -120.431530070992     t=      999.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16298 E=    -119.508095011398     steps=   94 RMS= 0.59126E-02 Markov E=    -120.431530070992     t=      999.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16299 E=    -120.097665437940     steps=   67 RMS= 0.53150E-02 Markov E=    -120.431530070992     t=     1000.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16300 E=    -119.807759340299     steps=  184 RMS= 0.54497E-02 Markov E=    -120.431530070992     t=     1000.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16301 E=    -120.407255274198     steps=   73 RMS= 0.74179E-02 Markov E=    -120.431530070992     t=     1000.1
guidesymopt> initial guidesym value for identity orientation=    -19.61201265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44573245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23591904     iterations=    18 aa     -2.01485        0.662291        0.565759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68430577     iterations=     8 aa     -1.43280        0.519000         1.22280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89039072     iterations=     8 aa     0.512767         1.34221       -0.565260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23591904     iterations=    14 aa      1.22723        0.623707         2.20481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92624769     iterations=    13 aa    -0.862271        -1.38727         1.28625    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46023351     iterations=    13 aa    -0.400334         1.06745         2.24792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72393225     iterations=     9 aa      3.02006       -0.470867        0.279763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92852440     iterations=     8 aa    -0.146407E-01    0.675513        -1.36409    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46023351     iterations=     8 aa     0.476555        0.768476        0.580721    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46023351     iterations=    14 aa     -2.24446         1.32421        -1.17505    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.46023351     iterations=     8 aa     -1.37856        -1.79205        0.225813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92852440     iterations=    14 aa     -2.32217        -1.91951       -0.968207    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51960705     iterations=     9 aa     0.887923         2.05973        0.404603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37394981     iterations=    12 aa     0.798871         1.11145        -2.46901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13229395     iterations=    13 aa     0.955830        0.434609E-02     1.38282    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13229395     iterations=    18 aa     0.941079       -0.526476E-01     1.27146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73554926     iterations=     9 aa      1.83742        -1.96889        0.321439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89039072     iterations=     7 aa      1.90762        0.209081        -2.22924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72393225     iterations=    12 aa      2.91115       -0.857453        0.260890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37394981     iterations=    10 aa    -0.392486        0.941482       -0.678157    
guidesymopt> BEST orientation guidesym value     -20.51960705     for aa     0.8879227221         2.059728805        0.4046026141     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4072553     RMS=    0.7417873841E-02
guidesymcheck> mean and sd:         0.4374933219        0.3485985179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9622122385        1.9622122385       -3.4439638899
guidesymcheck> mean and sd:         0.4625046650        0.3693780266 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16302 E=    -120.682518805705     steps=  136 RMS= 0.71348E-02 Markov E=    -120.407255274198     t=     1000.2
guidesymopt> initial guidesym value for identity orientation=    -19.79323690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59081707    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96900399     iterations=    15 aa    -0.476366E-01    0.122323       -0.283811    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74139458     iterations=    16 aa    -0.795260       -0.503114       -0.447301    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74139458     iterations=    11 aa     -1.08220        0.281417        -1.93840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59081707     iterations=    13 aa     0.371067       -0.907549       -0.830315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12199756     iterations=    21 aa     -1.89789       -0.295997        0.495013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91376372     iterations=    19 aa    -0.508833E-01   -0.264988         1.11362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96959654     iterations=     9 aa    -0.218785       -0.321531        -3.01333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96178256     iterations=     8 aa    -0.863981         1.69478        -1.61675    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74139458     iterations=     8 aa     0.450391        -1.07127         2.12004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12199756     iterations=     9 aa     0.667425         1.53289         2.26722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40897444     iterations=    17 aa      1.78965        -1.13461        0.360912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37400885     iterations=     7 aa     0.406132        -2.34938        0.941002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59081707     iterations=    11 aa      1.05775        0.662605         2.33406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36294624     iterations=    14 aa      2.05742       -0.925724        0.422510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37400885     iterations=    18 aa     0.826613        0.480090       -0.602759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96178256     iterations=     9 aa     0.957616         1.47158         1.54364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59081707     iterations=    11 aa     -2.27931        0.193907        0.709232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37400885     iterations=    10 aa     -2.39857        0.228712       -0.993762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59081707     iterations=    15 aa     0.670662       -0.673059       -0.101497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37400885     iterations=     9 aa      1.02368        0.101988        -1.38470    
guidesymopt> BEST orientation guidesym value     -20.74139458     for aa     0.4503907408        -1.071268080         2.120037965     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6825188     RMS=    0.7134754429E-02
guidesymcheck> mean and sd:         0.4478307746        0.3806758013 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4272063339        0.3365472122 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16303 E=    -120.690682275567     steps=   66 RMS= 0.56983E-02 Markov E=    -120.682518805705     t=     1000.3
guidesymopt> initial guidesym value for identity orientation=    -19.78559225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55252788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37052260     iterations=    16 aa      2.19013       -0.625010        0.564744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37052260     iterations=    15 aa     -2.73639        -1.40105        -1.46480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72688307     iterations=     8 aa      2.09357       -0.109989       -0.176209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83214625     iterations=    20 aa      1.98216       -0.317407       -0.723846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76343163     iterations=     9 aa     0.258104         1.23140       -0.512273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33293631     iterations=    11 aa      2.49527        -1.54763         1.45476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37387216     iterations=    15 aa     -2.40507       -0.542694       -0.664904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39565427     iterations=    17 aa     -1.03943        -2.18920        -1.24282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37052260     iterations=     8 aa     -1.07244       -0.570812         2.33941    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76542305     iterations=     8 aa    -0.212253       -0.955243         1.00639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89995141     iterations=    14 aa      2.86185        -1.00740       -0.358355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89995141     iterations=     8 aa     0.211359       -0.273781         2.68017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55252788     iterations=     9 aa      1.04376       -0.324738E-01     1.26524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80923457     iterations=     9 aa      2.40057         1.63570        0.351563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37052260     iterations=     8 aa    -0.278673        0.917604       -0.883847    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93913848     iterations=    13 aa    -0.659185         1.46445        0.463284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99233197     iterations=     7 aa      1.69199        -2.48452       -0.417151E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33293631     iterations=    15 aa     -2.23427         1.58427        -1.36719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04960539     iterations=    10 aa     0.170647        -1.56423        -2.10703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88478973     iterations=     7 aa      1.09170         2.53890        0.233412    
guidesymopt> BEST orientation guidesym value     -20.76542305     for aa    -0.2122532718       -0.9552429335         1.006390441     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6906823     RMS=    0.5698261235E-02
guidesymcheck> mean and sd:         0.4431612319        0.3759440238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5800702440        1.5800702440       -3.7629367397
guidesymcheck> mean and sd:         0.4184013089        0.3287622462 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16304 E=    -119.219992431160     steps=  100 RMS= 0.74231E-02 Markov E=    -120.690682275567     t=     1000.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16305 E=    -119.767664154399     steps=  112 RMS= 0.62413E-02 Markov E=    -120.690682275567     t=     1000.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16306 E=    -120.677237192424     steps=   75 RMS= 0.41326E-02 Markov E=    -120.690682275567     t=     1000.5
guidesymopt> initial guidesym value for identity orientation=    -19.93054980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61587393    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61587393     iterations=    17 aa     0.242627       -0.991626        -1.09591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29562061     iterations=    14 aa     -1.09558       -0.654158         1.83450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01593635     iterations=    14 aa     -1.79934       -0.750227        -1.81101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88875266     iterations=     7 aa     0.617867E-01     2.25424         1.42751    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61587393     iterations=    10 aa      1.09071        0.263083         1.76700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43335441     iterations=    19 aa    -0.805250        0.678366        0.399673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01593635     iterations=    11 aa    -0.824244         1.38302        0.764645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29562061     iterations=    13 aa     0.616956        -2.12371       -0.940805    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79090190     iterations=    21 aa     0.790210        -1.04536         2.54388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40466519     iterations=    13 aa     0.840557        0.205857        -1.33483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43335441     iterations=    11 aa     0.944139        -1.88069       -0.223006    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79090190     iterations=    10 aa    -0.745133       -0.580073       -0.264559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82177169     iterations=    12 aa    -0.874916        -1.57993         1.14862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88875266     iterations=     9 aa      1.93890        0.191373       -0.396213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61587393     iterations=    14 aa    -0.131724        -1.10895        -1.74070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29562061     iterations=     9 aa      2.13106        0.116559        0.668767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38989342     iterations=    10 aa    -0.594574        -2.18057        0.473283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80304794     iterations=     6 aa     -1.00198       -0.372452        0.481604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93957426     iterations=    11 aa    -0.310956        -1.88535         1.87270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08010079     iterations=     9 aa    -0.129446        0.653198E-01     1.19018    
guidesymopt> BEST orientation guidesym value     -20.79090190     for aa    -0.7451330421       -0.5800733071       -0.2645588541     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6772372     RMS=    0.4132574001E-02
guidesymcheck> mean and sd:         0.4476583449        0.3876158593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6883050006        1.6883050006       -3.7573222629
guidesymcheck> mean and sd:         0.4193491586        0.3278310305 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16307 E=    -119.526679487656     steps=   92 RMS= 0.73861E-02 Markov E=    -120.677237192424     t=     1000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16308 E=    -120.660961204667     steps=   71 RMS= 0.57707E-02 Markov E=    -120.677237192424     t=     1000.6
guidesymopt> initial guidesym value for identity orientation=    -19.96237040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51501474    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51501474     iterations=    15 aa     -2.06495         1.61018        -1.32178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96169129     iterations=     9 aa      2.45327       -0.934944        0.121273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02593792     iterations=    11 aa    -0.950702        -1.69822         1.49819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02593792     iterations=    12 aa     -1.65131        0.403686       -0.387873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14426832     iterations=    12 aa      1.08786       -0.745429       -0.734700    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51501474     iterations=    13 aa      1.05475       -0.551357        -2.10768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96169129     iterations=    17 aa     0.175752        0.672366        -2.50155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93499643     iterations=    18 aa      1.49222        0.719149        0.399982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16943807     iterations=     8 aa    -0.541268        -1.88327       -0.952899    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55817501     iterations=    15 aa    -0.489662        0.801328       -0.364732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90099881     iterations=     6 aa      1.80114         1.21047        0.620885    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70283491     iterations=    10 aa     -1.99114        0.934971        0.381404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95458090     iterations=    10 aa      1.46333       -0.491051         1.59251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29136254     iterations=    10 aa     -1.05676        0.233975        0.543262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51501474     iterations=     8 aa     0.304348        0.961966         1.07335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02593792     iterations=    14 aa     -1.35571         1.20454        -1.09698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88509488     iterations=     7 aa     -1.54278        -2.27767        0.818582    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98833751     iterations=    12 aa    -0.836063       -0.450934       -0.475290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24507536     iterations=    12 aa    -0.577083         1.49941        0.617094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16730873     iterations=     8 aa     -3.19772        0.178385       -0.225866    
guidesymopt> BEST orientation guidesym value     -20.98833751     for aa    -0.8360633570       -0.4509336426       -0.4752899662     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6609612     RMS=    0.5770683497E-02
guidesymcheck> mean and sd:         0.4361908171        0.4435321571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.6017610826        2.6017610826       -3.7460502011
guidesymcheck> mean and sd:         0.4272711016        0.3996209643 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8788333615        2.0095457227       -3.5012569702
      46        2.0335175429        2.3779467823       -3.5926428234
guidesymcheck> suggest replacing atom       46 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16309 E=     -120.1492487063 steps=   84 RMS= 0.70466E-02                               t=     1000.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16310 E=     -119.4212308544 steps=   62 RMS= 0.59620E-02                               t=     1000.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16311 E=    -119.826376689826     steps=  135 RMS= 0.64418E-02 Markov E=    -120.660961204667     t=     1000.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16312 E=    -119.559873146339     steps=   80 RMS= 0.68459E-02 Markov E=    -120.660961204667     t=     1000.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16313 E=    -119.892841103436     steps=  150 RMS= 0.55127E-02 Markov E=    -120.660961204667     t=     1001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16314 E=    -120.142783471644     steps=  107 RMS= 0.79319E-02 Markov E=    -120.660961204667     t=     1001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16315 E=    -118.813264840051     steps=  103 RMS= 0.61139E-02 Markov E=    -120.660961204667     t=     1001.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16316 E=    -119.900378733903     steps=  102 RMS= 0.39007E-02 Markov E=    -120.660961204667     t=     1001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16317 E=    -119.093443369523     steps=   85 RMS= 0.68404E-02 Markov E=    -120.660961204667     t=     1001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16318 E=    -120.370162040236     steps=   82 RMS= 0.74678E-02 Markov E=    -120.660961204667     t=     1001.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16319 E=    -120.601801261498     steps=  138 RMS= 0.74321E-02 Markov E=    -120.660961204667     t=     1001.3
guidesymopt> initial guidesym value for identity orientation=    -20.20525143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91102848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95054358     iterations=     8 aa      1.82818         1.14784         2.28339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26534651     iterations=     8 aa      2.60044        0.623021       -0.960986    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91102848     iterations=    12 aa    -0.398608        0.847113       -0.627887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76268254     iterations=     8 aa    -0.192737       -0.968041        -2.26061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53269202     iterations=     9 aa      1.70139         2.30462       -0.876926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82067391     iterations=    11 aa     -2.11361        0.655018        0.511265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26982179     iterations=     7 aa    -0.163203        -3.00046       -0.610636E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82864940     iterations=     9 aa     -1.10882        0.572372        -2.26156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82864940     iterations=    13 aa    -0.884439         2.33060         1.19611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35657769     iterations=    13 aa      1.18507        -1.02117        -1.25132    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91102848     iterations=    12 aa      2.22270         1.49023         1.30169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26218444     iterations=    12 aa     0.175774       -0.178200        -2.69843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82067391     iterations=    12 aa     -1.42154         1.63820       -0.120196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82067391     iterations=     9 aa    -0.717661        -1.12777        -2.47816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82067391     iterations=    10 aa     -1.03256         1.93243       -0.375001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68228483     iterations=    12 aa     0.944806        0.409291       -0.533854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56648073     iterations=    16 aa     -1.03276       -0.447696        -1.23109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88616286     iterations=    11 aa    -0.244133E-01    -1.62372         2.30000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62108149     iterations=    13 aa     -2.48066        0.921233        -1.20149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40993938     iterations=    15 aa     -1.73725         1.78155        -1.83255    
guidesymopt> BEST orientation guidesym value     -20.91102848     for aa      2.222701429         1.490225419         1.301690548     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6018013     RMS=    0.7432069955E-02
guidesymcheck> mean and sd:         0.4636433721        0.2899943221 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4894135207        0.3270814325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16320 E=    -120.597403309220     steps=  107 RMS= 0.60738E-02 Markov E=    -120.601801261498     t=     1001.4
guidesymopt> initial guidesym value for identity orientation=    -20.15616969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00514756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26980111     iterations=    10 aa    -0.127009        -1.35877        0.600527E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26904108     iterations=    11 aa     0.203073       -0.120545E-01     1.49076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68933597     iterations=    10 aa     -1.46951        -1.62716       -0.141610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71814759     iterations=    19 aa    -0.573209       -0.865937       -0.212107    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00514756     iterations=    16 aa      1.27152        -1.82203       -0.216112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01581900     iterations=    12 aa    -0.192298        0.499880        0.628757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34967933     iterations=    16 aa     0.839692         1.30485       -0.909686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26098683     iterations=     9 aa    -0.363332         1.57571       -0.781914E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00514756     iterations=    18 aa     0.201877         1.06871        -1.81807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48985732     iterations=    12 aa    -0.552132        -1.84327        0.764796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85114996     iterations=    20 aa      1.09130        0.763767         2.42778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68933597     iterations=    11 aa      1.82508        -1.90955         1.33592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27905663     iterations=    12 aa     0.252332       -0.167953        -2.27463    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00514756     iterations=    21 aa    -0.918753        0.281756        0.866615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72467234     iterations=     8 aa     0.596372        0.843249        0.448008    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00514756     iterations=    14 aa     -1.02942       -0.436445E-01     1.48831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27144298     iterations=    10 aa     -1.37588       -0.495880         1.20792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85114996     iterations=    12 aa     0.411800         2.35465        -1.07579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85114996     iterations=    25 aa    -0.100738         2.29528       -0.865349    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00514756     iterations=    18 aa      1.82743        -1.25912        0.179919    
guidesymopt> BEST orientation guidesym value     -21.00514756     for aa    -0.9187534729        0.2817563966        0.8666152952     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5974033     RMS=    0.6073761465E-02
guidesymcheck> mean and sd:         0.4993873416        0.3555707548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4699629157        0.3027113923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16321 E=    -120.083312365350     steps=  168 RMS= 0.70532E-02 Markov E=    -120.597403309220     t=     1001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16322 E=    -119.262899343596     steps=  108 RMS= 0.58879E-02 Markov E=    -120.597403309220     t=     1001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16323 E=    -119.774150701454     steps=   99 RMS= 0.52951E-02 Markov E=    -120.597403309220     t=     1001.7
guidesymopt> initial guidesym value for identity orientation=    -20.25290174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56469033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59603569     iterations=    12 aa      1.26953       -0.498594        -2.49523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45253884     iterations=     7 aa     -1.60964        -1.79369       -0.558741E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49597644     iterations=    13 aa    -0.661375        -2.09052        0.623880    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89931098     iterations=    14 aa     -1.95392         1.97580         1.49155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13988137     iterations=     8 aa      1.26644       -0.995857         1.52585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72007649     iterations=    10 aa    -0.626579E-01    -1.10095        -1.56946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59603569     iterations=    29 aa     -1.14136        0.841667         2.62098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66492224     iterations=    15 aa      2.20041        0.570507E-01    0.613890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56469033     iterations=    12 aa    -0.159920       -0.378328E-01    0.622143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76220037     iterations=    20 aa    -0.467253        -2.39024        -1.03208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13988137     iterations=    24 aa      2.15746        0.159353         2.51171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45253884     iterations=    10 aa    -0.940368        -2.23485        0.250304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72007649     iterations=    16 aa    -0.742244        -1.12211        -2.48092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56469033     iterations=     8 aa     -2.29760        -2.28532       -0.199351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04462211     iterations=    13 aa      2.08106        -1.38826        0.775925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13988137     iterations=     9 aa     0.250898         1.71019       -0.155354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66492224     iterations=    12 aa      2.20973        0.221074        0.695262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21763447     iterations=    10 aa     0.994162       -0.414492       -0.518488    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89931098     iterations=    12 aa     -1.12436        0.588910        -2.24339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24421040     iterations=    16 aa     0.938310         1.53511         1.62977    
guidesymopt> BEST orientation guidesym value     -20.89931098     for aa     -1.124361360        0.5889097373        -2.243389060     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7741507     RMS=    0.5295086497E-02
guidesymcheck> mean and sd:         0.4485342825        0.3940979650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.1543533249        2.1543533249       -3.3359153059
guidesymcheck> mean and sd:         0.4605703977        0.3773684094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6200118289        1.8210124857       -3.5673368814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16324 E=    -119.696317815301     steps=   72 RMS= 0.61987E-02 Markov E=    -119.774150701454     t=     1001.8
guidesymopt> initial guidesym value for identity orientation=    -20.38130270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91477631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19853906     iterations=     9 aa     0.684964         1.53581       -0.370969    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91477631     iterations=    13 aa     0.983604        0.286297        -1.27771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20555500     iterations=    12 aa      1.68920       -0.723839         1.78323    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17589547     iterations=     9 aa     -1.03808       -0.104967        -1.17144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74491197     iterations=    13 aa    -0.684862        0.715190        0.107967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73460161     iterations=    17 aa     -1.41593         1.55179       -0.142139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46183929     iterations=     8 aa     -1.42585         2.32885        0.872721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28876807     iterations=    21 aa     -1.55565        0.651547         1.86483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91477631     iterations=    25 aa    -0.142817        -2.25164        0.584747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46183929     iterations=    10 aa    -0.531623       -0.431503       -0.565183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20134203     iterations=    16 aa     -1.12044        0.149110         2.35940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44321669     iterations=     6 aa      2.42631         1.12107       -0.948363E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12813687     iterations=    13 aa     -1.55552        0.624902         1.44177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91477631     iterations=    22 aa     0.880493        -2.24332         1.01840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46183929     iterations=    12 aa      2.67667       -0.149808       -0.807598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12659766     iterations=    15 aa     -1.10854        0.954220         1.78198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69883459     iterations=    11 aa      1.18950        0.387373         2.14575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91477631     iterations=     9 aa    -0.608854         1.00020         2.07075    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17589547     iterations=    15 aa     0.927325        -1.10392         2.70648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06880805     iterations=    10 aa      1.56198        -1.00630        -1.84698    
guidesymopt> BEST orientation guidesym value     -21.17589547     for aa     -1.038082873       -0.1049673168        -1.171443924     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6963178     RMS=    0.6198732875E-02
guidesymcheck> mean and sd:         0.4389866992        0.3920385405 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498777365        0.4079434001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0858394553        3.6261530224       -3.3117244846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16325 E=    -119.873720487956     steps=  125 RMS= 0.78513E-02 Markov E=    -119.696317815301     t=     1001.9
guidesymopt> initial guidesym value for identity orientation=    -19.84235603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56722375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51597487     iterations=    10 aa      1.13481        -1.83320       -0.178635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51597487     iterations=    18 aa    -0.848728        0.537712        0.545597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93827735     iterations=     9 aa     -1.82448       -0.563415        -1.89849    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56722375     iterations=    15 aa     0.468546        0.827420        0.788749E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06650711     iterations=    31 aa    -0.832068        -1.49508         1.56359    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67553714     iterations=    19 aa      1.00109         1.56169         3.20479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92967637     iterations=    21 aa     0.932123       -0.957371       -0.995633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15662946     iterations=    10 aa      2.08519         1.38663       -0.391302    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67553714     iterations=     7 aa     -2.10915        -1.80992         1.52558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92967637     iterations=    11 aa     -1.88439       -0.659978E-01    0.346829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56722375     iterations=    19 aa     -2.42904         1.23192        -1.39620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08271604     iterations=     8 aa     -1.40659        0.788983         1.71912    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67553714     iterations=    14 aa     -1.06268        -3.14982         1.54068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01944892     iterations=     6 aa      2.70644       -0.899571E-01   -0.319572    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67553714     iterations=     8 aa      1.63923         2.00863        -1.39335    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67553714     iterations=    15 aa    -0.521836         2.11768       -0.507577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56722375     iterations=    11 aa     0.804224E-01    -2.26974        0.653580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88632045     iterations=     8 aa     -1.63361       -0.255528         2.27366    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92638202     iterations=    12 aa      1.67752         1.35405       -0.539032E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92638202     iterations=    15 aa      2.00576        -1.75887        -1.42246    
guidesymopt> BEST orientation guidesym value     -20.92638202     for aa      2.005756074        -1.758869305        -1.422455524     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.8737205     RMS=    0.7851288685E-02
guidesymcheck> mean and sd:         0.4557615827        0.3617070620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0163270801        2.0163270801       -3.3249809842
guidesymcheck> mean and sd:         0.4399757704        0.3463961463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5732492270        1.7708436922       -3.2415372823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16326 E=    -119.012739170260     steps=  147 RMS= 0.66310E-02 Markov E=    -119.873720487956     t=     1002.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16327 E=    -120.252918528229     steps=  114 RMS= 0.76148E-02 Markov E=    -119.873720487956     t=     1002.1
guidesymopt> initial guidesym value for identity orientation=    -19.73968146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58396877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94732153     iterations=    13 aa    -0.162685        0.613054E-01    0.278952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42621171     iterations=     8 aa    -0.753598         1.11752         2.40083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42621171     iterations=    18 aa      1.49283        -2.12579         1.39346    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42621171     iterations=    16 aa     -1.99944         1.90156        -1.51117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42621171     iterations=    12 aa      1.07414        0.127101        -1.26822    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58396877     iterations=    15 aa     0.404148       -0.935069       -0.569744    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58396877     iterations=    14 aa     -1.91602         1.01530        0.423150    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58396877     iterations=     9 aa     -2.31104        -1.02742         1.32469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85164134     iterations=     7 aa      2.37999         1.13194       -0.637322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80898739     iterations=     8 aa     -1.91484        0.923253         1.13099    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58396877     iterations=    17 aa     -1.49789         1.52685        0.657280E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87866938     iterations=    10 aa     -1.74356        0.452249       -0.582543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94732153     iterations=    13 aa    -0.323165E-01    0.196906        -1.81073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42621171     iterations=    12 aa     0.733591        0.683649       -0.118746    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58396877     iterations=    19 aa     -2.33845       -0.821676         1.26160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26410854     iterations=    11 aa      1.75821        -1.22747        0.163139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91613973     iterations=     9 aa     0.441203E-01    -1.84334        0.315491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42621171     iterations=     9 aa    -0.347412         1.14367         1.89381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26410854     iterations=    19 aa     -1.12554       -0.168688         1.62558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52184710     iterations=    10 aa    -0.460871E-01    -1.29572        -1.61867    
guidesymopt> BEST orientation guidesym value     -20.58396877     for aa     0.4041483099       -0.9350686693       -0.5697438166     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2529185     RMS=    0.7614796125E-02
guidesymcheck> mean and sd:         0.4582435529        0.2972738757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4671607751        0.3020988128 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16328 E=    -119.370372670534     steps=   84 RMS= 0.79869E-02 Markov E=    -120.252918528229     t=     1002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16329 E=    -120.129419164287     steps=  115 RMS= 0.51444E-02 Markov E=    -120.252918528229     t=     1002.2
guidesymopt> initial guidesym value for identity orientation=    -20.10809235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40012230    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63450752     iterations=    13 aa     -1.59009         2.19057         1.40120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40012230     iterations=    16 aa      1.05970        0.305479       -0.901136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86552747     iterations=     9 aa     -1.05016         1.07716        0.777359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11014068     iterations=     6 aa     -1.00310        -1.10036         1.60137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29941440     iterations=    12 aa    -0.456206E-01    0.882470E-01     1.30159    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63750863     iterations=    15 aa      1.57709         2.09425        -1.41120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87667495     iterations=     9 aa    -0.976190         1.20618       -0.381256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11525407     iterations=    13 aa     -1.49461       -0.114913        0.352375    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74296448     iterations=     9 aa    -0.842481        0.531830        0.657945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03347547     iterations=     9 aa     0.638388E-01    -2.65262       -0.365121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20576857     iterations=    15 aa    -0.744845E-01     1.06272        0.821168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63750863     iterations=    11 aa    -0.319122         2.20422       -0.696699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63750863     iterations=     9 aa     -1.98722        -1.93315         1.51441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63750863     iterations=    13 aa     -1.09860        -1.03046        -2.75697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40012230     iterations=    10 aa     0.947274        0.507700       -0.521347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63750863     iterations=    16 aa     -2.10070        0.659911        0.590434    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74296448     iterations=    27 aa      1.17062        0.892413        -2.77133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95391592     iterations=    11 aa     -2.06290       -0.102721E-01     2.27501    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74296448     iterations=     8 aa      1.15073        -1.83609       -0.102846    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74296448     iterations=    20 aa      1.02381        0.950522        -2.61733    
guidesymopt> BEST orientation guidesym value     -20.74296448     for aa      1.023814382        0.9505219538        -2.617330408     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1294192     RMS=    0.5144444093E-02
guidesymcheck> mean and sd:         0.4368198203        0.3211898862 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.4445964304        1.4445964304       -3.3686044893
      13        1.5577167278        1.5577167278       -3.8196111792
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16330 E=     -118.3454635247 steps=   47 RMS= 0.66298E-02                               t=     1002.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16331 E=     -119.8109483411 steps=   53 RMS= 0.76058E-02                               t=     1002.3
guidesymcheck> mean and sd:         0.4499102284        0.3573203852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8609502011        2.0395006929       -3.3685307488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16332 E=    -118.481468458957     steps=  113 RMS= 0.64732E-02 Markov E=    -120.129419164287     t=     1002.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16333 E=    -119.956409241800     steps=  130 RMS= 0.65489E-02 Markov E=    -120.129419164287     t=     1002.5
guidesymopt> initial guidesym value for identity orientation=    -20.06438645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47880093    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61302472     iterations=    10 aa     -2.29557       -0.464244         1.23413    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61302472     iterations=    12 aa     0.641906       -0.868786       -0.106813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37203269     iterations=    11 aa    -0.896677         1.23290         2.39705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47880093     iterations=    20 aa     0.677101         1.05271        -2.34064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21904526     iterations=    10 aa     0.832455        -2.60491         1.37055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47880093     iterations=    14 aa      2.21717       -0.520250        0.677120    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68786949     iterations=    14 aa    -0.981412       -0.324397       -0.866148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01284480     iterations=    16 aa     0.883972        0.919099         1.51297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15703241     iterations=    10 aa     0.428869        0.703001        -2.72413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92670005     iterations=    10 aa     0.136699         1.52892        -1.26883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22286387     iterations=     7 aa     -1.43780        0.163710       -0.292362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61302472     iterations=    13 aa     -1.18996         1.68580       -0.999799E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28318491     iterations=    13 aa     -1.08390        -2.10766        0.453068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29981845     iterations=    10 aa    -0.729678        -1.00867         2.93481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15818738     iterations=    12 aa     -1.89468        -2.18850         1.02170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90655198     iterations=     9 aa      1.65987        0.128242E-01    0.762616    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68786949     iterations=     7 aa      1.37129         1.64969        0.978561E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97963465     iterations=    15 aa    -0.762345       -0.788439        -1.03666    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68786949     iterations=     9 aa     -1.02970         1.19269        -2.88168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38740075     iterations=    24 aa     -1.59684       -0.739246        -2.64721    
guidesymopt> BEST orientation guidesym value     -20.68786949     for aa     -1.029699195         1.192690239        -2.881683221     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9564092     RMS=    0.6548876096E-02
guidesymcheck> mean and sd:         0.4544654571        0.3358520376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4837032502        1.4837032502       -3.4752358547
guidesymcheck> mean and sd:         0.4599259667        0.3443694582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6684886857        3.1521919359       -3.4752358547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16334 E=    -119.770480444362     steps=  139 RMS= 0.71741E-02 Markov E=    -119.956409241800     t=     1002.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16335 E=    -120.204939774975     steps=  123 RMS= 0.67342E-02 Markov E=    -119.956409241800     t=     1002.7
guidesymopt> initial guidesym value for identity orientation=    -20.16227436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65325742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29102579     iterations=    13 aa     -1.23315        0.608910       -0.601150    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65325742     iterations=    23 aa     0.507561E-01   -0.857932        -1.30514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54793559     iterations=    12 aa      1.71629        0.662586       -0.357899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42605785     iterations=    12 aa     -1.14488        -2.84083       -0.186365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50243864     iterations=    15 aa     0.344509        -2.42512       -0.836410    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65325742     iterations=    16 aa     0.245431       -0.783858       -0.846053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33871370     iterations=    13 aa     0.895934E-01     1.39912       -0.726785E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99463254     iterations=    14 aa     0.871764         1.10246        0.574804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33871370     iterations=     8 aa     0.858594         1.20102       -0.988739    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65325742     iterations=    10 aa     0.903831        0.672710E-01     1.68210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54385671     iterations=    24 aa    -0.129156         1.05268        -1.19370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54385671     iterations=    18 aa     0.839829         1.10225        -2.53600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39990093     iterations=    16 aa     -1.33346        0.989702        -1.19646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39979867     iterations=     9 aa      2.78063        0.311618        0.396665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36947920     iterations=     8 aa      2.23207         1.05322        -1.61174    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69914951     iterations=    12 aa    -0.395968E-01    -1.15051        -2.05035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58753677     iterations=    10 aa      2.45739         1.43676        -1.54820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65325742     iterations=    15 aa     0.891068        0.141066E-01     1.57354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35710575     iterations=     7 aa    -0.277502E-01     2.47638        -1.67968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54385671     iterations=    11 aa    -0.482710E-02     1.08935        -1.40521    
guidesymopt> BEST orientation guidesym value     -20.69914951     for aa    -0.3959682173E-01    -1.150512176        -2.050348487     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2049398     RMS=    0.6734178546E-02
guidesymcheck> mean and sd:         0.5373649852        0.4095895979 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.8221255062        1.8221255062       -3.9045738208
guidesymcheck> mean and sd:         0.6036092369        0.5589714468 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        3.5055866365        4.7431253025       -2.9903556720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16336 E=    -120.557610213577     steps=   71 RMS= 0.78311E-02 Markov E=    -120.204939774975     t=     1002.8
guidesymopt> initial guidesym value for identity orientation=    -20.14049720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71707033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23389859     iterations=    17 aa     -1.16462        -1.44266       -0.965850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10245436     iterations=    14 aa      1.38916        -1.27426        0.886281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49244906     iterations=    14 aa     0.844341        -2.09280       -0.743794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20215265     iterations=    10 aa    -0.389760       -0.619186       -0.155466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64511777     iterations=    11 aa     -2.31465        0.457263        0.449730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16758902     iterations=     8 aa     0.663957       -0.986416        0.975464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19970484     iterations=    16 aa      1.11002         2.85556        0.236116    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88579261     iterations=     8 aa    -0.903059       -0.447853       -0.520008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19970484     iterations=    15 aa     0.525436E-01     3.11881        0.262805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56315190     iterations=    14 aa     0.720755         1.75158         1.55164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21504866     iterations=    10 aa    -0.180307        0.162281        0.879571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78898496     iterations=    12 aa     -2.19208       -0.893637        0.889787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71707033     iterations=    13 aa      1.28334        0.203553         1.32703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16758902     iterations=     9 aa     -1.67325         1.38709         1.02889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35834670     iterations=     8 aa    -0.535058        -2.37764        0.825533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78898496     iterations=     9 aa     -2.08111        -1.26878         1.03592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28863809     iterations=    12 aa      2.73556        0.295174        0.391850    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07758911     iterations=    14 aa    -0.629668        0.432797        -1.64901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19569345     iterations=     7 aa      2.08299        0.228539       -0.283461    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49244906     iterations=     9 aa     -1.00058       -0.670151         2.01538    
guidesymopt> BEST orientation guidesym value     -20.88579261     for aa    -0.9030594474       -0.4478525432       -0.5200080211     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5576102     RMS=    0.7831089271E-02
guidesymcheck> mean and sd:         0.4438704339        0.3480346764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7793399537        1.7793399537       -3.4960973204
guidesymcheck> mean and sd:         0.4279633791        0.3551125628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.1065386965        2.5557702581       -4.1207425594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16337 E=    -119.938178562559     steps=  123 RMS= 0.65272E-02 Markov E=    -120.557610213577     t=     1002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16338 E=    -120.065529415882     steps=  118 RMS= 0.75556E-02 Markov E=    -120.557610213577     t=     1002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16339 E=    -120.341883099374     steps=   78 RMS= 0.53354E-02 Markov E=    -120.557610213577     t=     1003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16340 E=    -119.256994867743     steps=   72 RMS= 0.57198E-02 Markov E=    -120.557610213577     t=     1003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16341 E=    -119.962206495643     steps=  170 RMS= 0.73745E-02 Markov E=    -120.557610213577     t=     1003.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16342 E=    -120.575368559267     steps=   89 RMS= 0.71202E-02 Markov E=    -120.557610213577     t=     1003.2
guidesymopt> initial guidesym value for identity orientation=    -20.12354733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71229758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55654332     iterations=     7 aa    -0.650129         1.15436         2.19097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15480030     iterations=     9 aa    -0.536978       -0.448071        0.794921    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71229758     iterations=    13 aa     0.496981       -0.845624        -1.08259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18878790     iterations=    10 aa    -0.630352       -0.258489         2.96268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21623269     iterations=    11 aa      2.86800       -0.854790        0.266128    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71229758     iterations=     9 aa     0.415870       -0.911374        -1.27147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02171676     iterations=    17 aa      1.72494        0.616332         1.81607    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96859363     iterations=    22 aa      2.24454        -1.21112        -1.26140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49348296     iterations=    14 aa     -1.15228       -0.282708         1.88337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32137972     iterations=    11 aa     0.435776        -2.75735       -0.524552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99802746     iterations=    21 aa     -2.49247       -0.988881        0.483743E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49348296     iterations=    11 aa     -1.00002        0.287595        0.954421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41306667     iterations=     9 aa      1.29917        -2.15793        -2.02765    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64797738     iterations=    19 aa    -0.683454         2.03443       -0.630477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41306667     iterations=     5 aa     -1.30536       -0.433266       -0.494922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55654332     iterations=    19 aa     -1.48278        -1.49416       -0.719668E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21623269     iterations=     9 aa    -0.171597E-01    0.226697       -0.585941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09408305     iterations=    10 aa     -2.39991       -0.135716E-01     1.91250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64797738     iterations=    19 aa     -1.33056        -1.11405        -2.92926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39212670     iterations=     7 aa    -0.232399         2.32442         1.77484    
guidesymopt> BEST orientation guidesym value     -20.96859363     for aa      2.244541007        -1.211115022        -1.261404225     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5753686     RMS=    0.7120209626E-02
guidesymcheck> mean and sd:         0.4008156968        0.3100557934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6659958220        1.6659958220       -4.0903506809
guidesymcheck> mean and sd:         0.4282510924        0.3433258720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8047899538        2.8459122311       -3.5284633343
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16343 E=    -119.848847116932     steps=  147 RMS= 0.77634E-02 Markov E=    -120.575368559267     t=     1003.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16344 E=    -120.573778665070     steps=   66 RMS= 0.74875E-02 Markov E=    -120.575368559267     t=     1003.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16345 E=    -120.414713087876     steps=   77 RMS= 0.72148E-02 Markov E=    -120.573778665070     t=     1003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16346 E=    -120.074992390167     steps=  101 RMS= 0.76710E-02 Markov E=    -120.573778665070     t=     1003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16347 E=    -117.528846797765     steps=   93 RMS= 0.79367E-02 Markov E=    -120.573778665070     t=     1003.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16348 E=    -120.101624393439     steps=   84 RMS= 0.58154E-02 Markov E=    -120.573778665070     t=     1003.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16349 E=    -119.982949189572     steps=  106 RMS= 0.76603E-02 Markov E=    -120.573778665070     t=     1003.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16350 E=    -120.222058359581     steps=   57 RMS= 0.74624E-02 Markov E=    -120.573778665070     t=     1003.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16351 E=    -120.348032212395     steps=  118 RMS= 0.60474E-02 Markov E=    -120.573778665070     t=     1003.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16352 E=    -120.422186620835     steps=   50 RMS= 0.61635E-02 Markov E=    -120.573778665070     t=     1003.7
guidesymopt> initial guidesym value for identity orientation=    -20.16873514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73810598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95136551     iterations=    13 aa     -1.06196        -1.91446        -2.12265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33626523     iterations=    19 aa     0.952250       -0.271379        -1.50502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47124597     iterations=    10 aa      1.83175         1.07404       -0.597749    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73810598     iterations=    15 aa    -0.432104         1.99095       -0.962671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52700117     iterations=    11 aa     -1.48282        0.365421       -0.596868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35748592     iterations=    10 aa    -0.867549E-01     1.10901        -1.25050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17893750     iterations=     8 aa     -1.39682        -1.20912        -1.62813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33468055     iterations=    12 aa     0.799232        0.270526       -0.706410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52700117     iterations=    10 aa     0.495306E-01    -2.03901         2.18161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31476355     iterations=    11 aa     -3.35477       -0.710276       -0.629648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27459014     iterations=    11 aa     -2.53627        0.785865         1.46675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33626523     iterations=     9 aa    -0.945641        -2.13702        0.648124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57604940     iterations=    20 aa    -0.942129       -0.648259         2.10317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20746972     iterations=    10 aa     0.761128E-01    0.221943        -1.60214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06387281     iterations=     6 aa      1.75607         1.76617        0.539097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22005894     iterations=    10 aa      1.24076         2.04948       -0.633313E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92169495     iterations=    14 aa    -0.940223         2.36568         1.20388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14235762     iterations=    15 aa     0.542928         1.41103       -0.566831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17671729     iterations=    11 aa     -1.28045        -1.85956         1.32984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99448174     iterations=    14 aa     0.900866        -1.58648         1.76571    
guidesymopt> BEST orientation guidesym value     -20.92169495     for aa    -0.9402234570         2.365680961         1.203878188     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4221866     RMS=    0.6163478070E-02
guidesymcheck> mean and sd:         0.4198962835        0.3388517434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7228766627        1.7228766627       -3.9832659091
guidesymcheck> mean and sd:         0.4487568555        0.3718720858 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.9085618823        2.7891532882       -3.4370902983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16353 E=    -120.421671428895     steps=   74 RMS= 0.64772E-02 Markov E=    -120.422186620835     t=     1003.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16354 E=    -120.421332884477     steps=   60 RMS= 0.72643E-02 Markov E=    -120.421671428895     t=     1003.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16355 E=    -120.421218921503     steps=  126 RMS= 0.60989E-02 Markov E=    -120.421332884477     t=     1003.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16356 E=    -119.826628837073     steps=  130 RMS= 0.72450E-02 Markov E=    -120.421218921503     t=     1004.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16357 E=    -120.236360094251     steps=  113 RMS= 0.56029E-02 Markov E=    -120.421218921503     t=     1004.0
guidesymopt> initial guidesym value for identity orientation=    -20.29910752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67456093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14051194     iterations=    15 aa    -0.242511        -1.91001       -0.106382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47540558     iterations=    10 aa     -1.34273        -2.12157        -1.40978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97102193     iterations=    13 aa      1.74112        0.178671         1.77765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53116232     iterations=    20 aa    -0.638919        0.763679       -0.669958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31416553     iterations=    17 aa      2.45359       -0.300170        0.488021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39729485     iterations=     8 aa     -1.34897        0.718186       -0.915749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49127215     iterations=     9 aa    -0.820663        -1.17527        -2.13620    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83236909     iterations=    10 aa    -0.762159       -0.481176       -0.370172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34730219     iterations=    10 aa     -1.89455        -2.17220       -0.683268    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83236909     iterations=    24 aa    -0.960533        0.907100        -2.74614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38167600     iterations=    19 aa     -1.04923        -1.68610       -0.241429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67456093     iterations=    11 aa     0.584185       -0.666862       -0.503122    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51305371     iterations=     8 aa      2.51464        0.426568       -0.473339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13069078     iterations=     9 aa     -1.82132        0.453316       -0.280317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33223868     iterations=    10 aa     -2.23793         2.11574       -0.495578E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53116232     iterations=     9 aa     -1.03112       -0.361584         1.54325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30601175     iterations=     8 aa      1.43944        -2.47105         1.43880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54991364     iterations=    19 aa      1.17528       -0.635706        -2.25057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67456093     iterations=    19 aa     0.409601       -0.819000       -0.979148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31416553     iterations=    16 aa      1.35608        -2.01812       -0.288224    
guidesymopt> BEST orientation guidesym value     -20.83236909     for aa    -0.7621590375       -0.4811759083       -0.3701722238     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2363601     RMS=    0.5602878145E-02
guidesymcheck> mean and sd:         0.4481868127        0.3640718578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5466475736        1.5466475736       -3.3780866902
guidesymcheck> mean and sd:         0.4360186735        0.3467973771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6021300972        2.5658081470       -4.0153012215
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16358 E=    -120.212501416216     steps=   79 RMS= 0.78088E-02 Markov E=    -120.236360094251     t=     1004.1
guidesymopt> initial guidesym value for identity orientation=    -20.28493644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36722320    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55648723     iterations=    18 aa     -1.79133        -1.11835       -0.254262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20336593     iterations=     9 aa     -1.77647         1.82687        0.526991E-03
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30918045     iterations=     8 aa     0.951146E-01    0.632430        -2.29784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47653909     iterations=    25 aa    -0.962590        -2.49021        -1.39128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99244223     iterations=    12 aa      2.13588         1.56191       -0.872254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20336593     iterations=    13 aa     0.522628       -0.297164        0.549222    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66374985     iterations=    11 aa     -1.83230         1.32250       -0.103128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49948743     iterations=    11 aa      1.77886       -0.301562       -0.598994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47653909     iterations=     9 aa    -0.716033        -1.27412         2.77674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19425017     iterations=    17 aa     -2.29292        0.769166E-01     1.87504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10984756     iterations=     9 aa     -2.86650         1.37130       -0.385086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09555611     iterations=    10 aa      2.76207       -0.440894        -1.59657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29375993     iterations=    13 aa      1.36087        -2.26250        0.427592E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00382686     iterations=    12 aa     -1.41687        0.999270        0.957177    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66374985     iterations=    12 aa    -0.358957E-01    -1.06689        -1.98523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48941458     iterations=     9 aa     0.289834         1.19875        -1.75952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30918045     iterations=    19 aa    -0.415275       -0.646603         2.98531    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66374985     iterations=    10 aa    -0.792407        -1.15694        -2.95586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48941458     iterations=    11 aa    -0.990112        0.442814        0.724393    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72449139     iterations=    21 aa    -0.953190       -0.928133E-01    -1.24468    
guidesymopt> BEST orientation guidesym value     -20.72449139     for aa    -0.9531899905       -0.9281329047E-01    -1.244675247     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2125014     RMS=    0.7808752341E-02
guidesymcheck> mean and sd:         0.4553820118        0.3483768260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5452693636        1.5452693636       -3.3638436757
guidesymcheck> mean and sd:         0.4449072245        0.3413166098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6272685862        2.5096826735       -4.0375308729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16359 E=    -120.120371295867     steps=  110 RMS= 0.60886E-02 Markov E=    -120.212501416216     t=     1004.2
guidesymopt> initial guidesym value for identity orientation=    -20.25950193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77048676    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77048676     iterations=    20 aa     -1.65109         1.53129       -0.875825E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02435065     iterations=    19 aa      2.17191        0.667203       -0.472497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43733120     iterations=    11 aa    -0.232441         1.10602         2.23596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77048676     iterations=    19 aa     0.834963       -0.341573        0.518219    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77048676     iterations=    16 aa     -2.34287        0.515895E-01    0.672242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13962084     iterations=     8 aa      2.04913       -0.272168         1.81627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59956288     iterations=    13 aa     -2.24098         1.00075        -1.30163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47585200     iterations=    13 aa      2.17224       -0.445819        0.671977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49347862     iterations=    21 aa      1.77358        0.474761E-01   -0.272995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20568919     iterations=    10 aa      2.75164       -0.380355        0.559889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49347862     iterations=    12 aa      1.51734        -1.24063        -1.26180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39932368     iterations=     7 aa     -1.01559       -0.354152         2.52673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09894856     iterations=    11 aa    -0.255539         1.65726        -1.23101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59956288     iterations=    20 aa      1.09766        -1.08368        -2.70726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02822081     iterations=     9 aa    -0.652566       -0.997632       -0.791109    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02435065     iterations=    11 aa      2.34829        0.243636E-01   -0.764457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49347862     iterations=     7 aa    -0.788310        -1.29095         1.33035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49347862     iterations=    17 aa    -0.104941        -1.76220         2.06841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49347862     iterations=    11 aa      1.35186         1.23248        0.751983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77048676     iterations=    12 aa     0.770336       -0.453152        0.250945    
guidesymopt> BEST orientation guidesym value     -21.02435065     for aa      2.171907736        0.6672025702       -0.4724966995     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1203713     RMS=    0.6088582531E-02
guidesymcheck> mean and sd:         0.4105444542        0.3577020557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8262567165        1.8262567165       -3.5246432196
guidesymcheck> mean and sd:         0.4362329115        0.4036909063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.8311302483        2.1670872133       -3.3999668431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16360 E=    -119.368787917226     steps=  132 RMS= 0.73607E-02 Markov E=    -120.120371295867     t=     1004.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16361 E=    -119.428585785540     steps=   72 RMS= 0.60934E-02 Markov E=    -120.120371295867     t=     1004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16362 E=    -118.696251939611     steps=  102 RMS= 0.74601E-02 Markov E=    -120.120371295867     t=     1004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16363 E=    -120.208720958901     steps=   79 RMS= 0.67067E-02 Markov E=    -120.120371295867     t=     1004.5
guidesymopt> initial guidesym value for identity orientation=    -20.24659505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84271443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32113002     iterations=    19 aa     -2.87169         1.14044        0.606239E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56309643     iterations=    11 aa    -0.276960E-01     2.24872         1.76303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24163726     iterations=    12 aa     0.121226        0.191833        0.594984    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05378024     iterations=    13 aa     -1.00256        0.765181        -2.53328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60986416     iterations=    15 aa     0.901154        0.847483E-01     1.83067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02903801     iterations=    10 aa    -0.163235         2.39599        -1.76357    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05378024     iterations=    20 aa    -0.382906       -0.853665        0.750094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21078687     iterations=    12 aa      1.72561        -1.15961         1.39607    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05378024     iterations=     8 aa    -0.589999       -0.698085        0.230526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21078687     iterations=     7 aa      1.18731        -1.53099        0.993352    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05378024     iterations=    19 aa    -0.399279       -0.843490        0.712203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31406919     iterations=    19 aa     0.376099        0.216874        -2.40675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39300015     iterations=    14 aa      1.45727        -2.46665         1.49065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84271443     iterations=    14 aa    -0.473354        -1.10321        -2.39584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51058504     iterations=     8 aa     0.372118         1.09499        0.869862E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56309643     iterations=    13 aa      1.37021         1.23116        0.700219    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05378024     iterations=    19 aa    -0.876835         1.18821        -2.99351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84271443     iterations=    23 aa     0.931996       -0.135241        0.962861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32113002     iterations=    13 aa     0.502658E-01   -0.422500E-01    0.666477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60986416     iterations=    11 aa    -0.223596       -0.869205        -1.78220    
guidesymopt> BEST orientation guidesym value     -21.05378024     for aa    -0.8768353598         1.188212633        -2.993512747     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2087210     RMS=    0.6706729851E-02
guidesymcheck> mean and sd:         0.4283096246        0.3737609224 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5591974668        1.5591974668       -3.5781686946
guidesymcheck> mean and sd:         0.3935615769        0.3203544313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6617736963        2.9296769998       -3.6420338198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16364 E=    -120.556018233883     steps=   61 RMS= 0.63457E-02 Markov E=    -120.208720958901     t=     1004.6
guidesymopt> initial guidesym value for identity orientation=    -20.36543239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40252915    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04896644     iterations=    16 aa     0.693342        -1.05121         2.56505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00181083     iterations=     8 aa    -0.170538E-01    -1.03127        -1.76525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04896644     iterations=    14 aa     0.976672       -0.998979         2.88009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55221578     iterations=     8 aa    -0.386415        -1.57611         1.74884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25913275     iterations=    10 aa     0.832845        0.904535        -1.23647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55221578     iterations=     6 aa     -1.16986       -0.747458        0.523282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64331915     iterations=    10 aa     0.711338        -1.98778       -0.501033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64331915     iterations=     8 aa      1.11384        -1.75707       -0.233788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49816607     iterations=     7 aa    -0.830065E-01    0.278585        0.136843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49816607     iterations=     7 aa     -1.06250        -2.68961       -0.237739    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04896644     iterations=    12 aa      2.11737        -1.69434        -1.29901    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04896644     iterations=     7 aa    -0.987471        0.775130        -2.55450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64331915     iterations=    12 aa    -0.485351        0.968869       -0.525645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76140710     iterations=     9 aa     0.487398        0.943990        0.521550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54285884     iterations=    14 aa    -0.372999        -1.94752        0.282547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00181083     iterations=    18 aa     0.643453       -0.618496       -0.248459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49816607     iterations=     8 aa    -0.134584        0.260965        0.507302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76140710     iterations=     9 aa     0.669642        0.808420        0.131962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69822434     iterations=    14 aa     -2.14833        0.103862        0.777081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11822756     iterations=     9 aa     0.916020        -1.32919       -0.637074    
guidesymopt> BEST orientation guidesym value     -21.04896644     for aa     0.9766718954       -0.9989789576         2.880094805     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5560182     RMS=    0.6345658124E-02
guidesymcheck> mean and sd:         0.4380967166        0.3653771779 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5778126040        1.5778126040       -3.6166538607
      48        1.6395862999        1.6395862999       -3.7825875932
guidesymcheck> suggest replacing atom       48 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16365 E=     -120.5567224801 steps=   48 RMS= 0.65044E-02                               t=     1004.6
guidesymcheck> suggest replacing atom       32 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16366 E=     -119.7494852262 steps=   80 RMS= 0.72012E-02                               t=     1004.7
guidesymcheck> mean and sd:         0.4151441059        0.3418788184 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0761612809        3.1003591113       -3.8795349373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16367 E=    -120.408811941210     steps=  108 RMS= 0.74068E-02 Markov E=    -120.556018233883     t=     1004.7
guidesymopt> initial guidesym value for identity orientation=    -20.33321195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86322871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52192519     iterations=     9 aa      1.40710        0.984583        -2.85551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48897161     iterations=    16 aa     0.401033         1.57092       -0.733231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52192519     iterations=    11 aa     -1.52923        -2.02007        -1.48383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23332253     iterations=    11 aa     0.850463        0.598814        0.316095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29648314     iterations=     8 aa     -1.10277        -2.39015         1.45627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79683069     iterations=    12 aa     0.983665        0.353722       -0.838623    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12765768     iterations=     8 aa      2.08763        0.807909       -0.441501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88695212     iterations=    10 aa     0.342453        0.962457         2.28741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37788423     iterations=    20 aa     -1.52335        -2.47127         1.00246    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12765768     iterations=    19 aa    -0.804486       -0.497373       -0.397366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79683069     iterations=    13 aa     0.375381        -2.30252         1.03313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88695212     iterations=     8 aa     -2.23068       -0.803799        0.333555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23855509     iterations=     8 aa     -1.23884         1.30971        -1.18687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18017154     iterations=    14 aa    -0.354542       -0.689058        -2.24841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86322871     iterations=    16 aa      1.06873        0.983230E-01     1.43312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22075630     iterations=    11 aa     -1.42620       -0.483730         1.58226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52439520     iterations=    11 aa    -0.958297         1.28310        -1.95361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41061547     iterations=    12 aa     0.633269E-01    -2.08560       -0.556401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51630662     iterations=    12 aa     -1.41806       -0.141476E-01   -0.430913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24855339     iterations=    11 aa    -0.137769       -0.596343         2.02142    
guidesymopt> BEST orientation guidesym value     -21.12765768     for aa    -0.8044861645       -0.4973729787       -0.3973660156     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4088119     RMS=    0.7406774588E-02
guidesymcheck> mean and sd:         0.3963647537        0.2868822640 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4047010455        0.3366315842 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.6670449682        2.3078007180       -3.7531053045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16368 E=    -119.558443907303     steps=   62 RMS= 0.63131E-02 Markov E=    -120.408811941210     t=     1004.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16369 E=    -120.067881151682     steps=   71 RMS= 0.72410E-02 Markov E=    -120.408811941210     t=     1004.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16370 E=    -119.208045357110     steps=  110 RMS= 0.70394E-02 Markov E=    -120.408811941210     t=     1004.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16371 E=    -120.443450411335     steps=  104 RMS= 0.76412E-02 Markov E=    -120.408811941210     t=     1005.0
guidesymopt> initial guidesym value for identity orientation=    -20.28786484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85069153    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46699713     iterations=     8 aa     0.195070        0.580056E-01    -2.18294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51920373     iterations=    17 aa     -2.45756        0.673935        -1.61084    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31468639     iterations=    13 aa     0.119831        -1.12088         1.60530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39160398     iterations=     7 aa     0.554466       -0.138063        -2.66072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51920373     iterations=    10 aa     -2.45799        0.684413        -1.61360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35649594     iterations=     7 aa     -2.04725        0.793260E-01    0.327390    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31468639     iterations=    13 aa      1.96829        0.923978       -0.408915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51920373     iterations=    13 aa     0.771173        0.859210       -0.614204    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31468639     iterations=    13 aa      1.99809        0.869683       -0.441169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50807978     iterations=    10 aa    -0.195005        0.901296E-01    -2.37029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85069153     iterations=    12 aa     0.530808E-01    -1.08695        -1.47502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85069153     iterations=    19 aa     -1.16989        -2.83725         1.55500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76291679     iterations=     8 aa    -0.955628        -1.92384        0.378963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85069153     iterations=    12 aa     -2.13665        0.557721        0.520688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46165740     iterations=    26 aa    -0.622629        -1.19261        -1.63962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46699713     iterations=    12 aa     -3.02155        0.878513       -0.259510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46165740     iterations=     9 aa     0.260536E-01    -1.20792       -0.776566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66615508     iterations=     8 aa      2.26797       -0.227816        0.533923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76291679     iterations=    12 aa     -2.30888        0.438003        -1.08461    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46165740     iterations=    13 aa     -2.13816        0.396938         1.15364    
guidesymopt> BEST orientation guidesym value     -21.31468639     for aa     0.1198308421        -1.120884501         1.605302765     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4434504     RMS=    0.7641192543E-02
guidesymcheck> mean and sd:         0.4030985045        0.3353681538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4167838723        0.3759565196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7311433167        2.0432782565       -3.8173172665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16372 E=    -120.709539249258     steps=   69 RMS= 0.60560E-02 Markov E=    -120.443450411335     t=     1005.0
guidesymopt> initial guidesym value for identity orientation=    -20.29876680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75134816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29721713     iterations=    12 aa      1.71155        0.468960        -1.90682    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26895294     iterations=    15 aa     -1.10012         2.25445         1.27191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62803016     iterations=    10 aa    -0.935453        0.123886        0.871422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75134816     iterations=    11 aa     0.707051       -0.785919       -0.285327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15514201     iterations=    13 aa      1.32009        -1.37553       -0.813345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56215866     iterations=    14 aa      2.91549        -1.03491         1.24813    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26895294     iterations=    10 aa    -0.492795       -0.870265        0.457657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48346398     iterations=    17 aa     0.316750E-01     3.03760        0.209239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53530264     iterations=    14 aa      1.59232        -1.12058        -1.23586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51580851     iterations=    10 aa     0.230863       -0.129539E-01    -2.89397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75134816     iterations=    21 aa      1.10151        0.902722         2.39929    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26895294     iterations=    12 aa     0.100354         2.26921        0.809683    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48346398     iterations=    10 aa    -0.179934        0.115077        -2.33671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28602569     iterations=    13 aa      1.74641        0.892019        -1.73631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78131693     iterations=    12 aa     0.354282        -2.30400         1.06179    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15514201     iterations=    10 aa    -0.555784        -2.42825        -1.92322    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26895294     iterations=    12 aa     0.433760        -1.13603         2.03595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23087785     iterations=     8 aa     -2.17890         1.17831         1.34624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97829934     iterations=     5 aa    -0.529854       -0.661342         1.27002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38815335     iterations=    10 aa    -0.566764        0.942535       -0.286805    
guidesymopt> BEST orientation guidesym value     -21.26895294     for aa    -0.4927946411       -0.8702650703        0.4576572967     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7095392     RMS=    0.6056028595E-02
guidesymcheck> mean and sd:         0.4148529515        0.3466992070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4118294804        0.3478542610 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5933566562        1.8384582281       -3.7833978317
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16373 E=    -120.140007734870     steps=   83 RMS= 0.55820E-02 Markov E=    -120.709539249258     t=     1005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16374 E=    -119.667819972200     steps=   55 RMS= 0.75272E-02 Markov E=    -120.709539249258     t=     1005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16375 E=    -120.709546610832     steps=   54 RMS= 0.77043E-02 Markov E=    -120.709539249258     t=     1005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16376 E=    -120.695049768529     steps=  114 RMS= 0.71981E-02 Markov E=    -120.709546610832     t=     1005.3
guidesymopt> initial guidesym value for identity orientation=    -20.15162279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54288069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27382669     iterations=    14 aa    -0.364992         1.32167         1.40284    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54288069     iterations=     7 aa     0.409708       -0.886843       -0.853425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51276247     iterations=    16 aa     -2.30465        0.568115        -1.11894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04574937     iterations=    11 aa      2.05581        -1.02425         1.62414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51276247     iterations=     9 aa     -1.65842        -1.33753       -0.112055    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75836895     iterations=    12 aa    -0.883278       -0.378069       -0.739918    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75836895     iterations=    12 aa     0.783022        -3.24814        -1.42504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22350667     iterations=    15 aa     -1.13340        -2.14428        -1.11129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26240321     iterations=     9 aa     0.543719E-01    0.134681        0.129764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10505992     iterations=    11 aa    -0.204044         1.50538       -0.907195E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27532333     iterations=    12 aa    -0.559164         3.07169        0.259754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19509735     iterations=    11 aa    -0.329771         2.35090        -1.22488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26240321     iterations=    21 aa    -0.418813         3.23359       -0.129406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54288069     iterations=    20 aa    -0.822153         2.10406       -0.576261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22350667     iterations=    17 aa      2.34672         1.49642         1.47386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36366492     iterations=     7 aa    -0.279690        0.972766        -1.20818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54288069     iterations=    27 aa     0.447586         1.87652         3.41466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27382669     iterations=     9 aa     -2.12567       -0.118455        -1.24980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36366492     iterations=     6 aa      1.85917        -1.17121        0.809258E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27532333     iterations=    17 aa    -0.163147       -0.320985E-01   -0.755169E-01
guidesymopt> BEST orientation guidesym value     -20.75836895     for aa    -0.8832783018       -0.3780687579       -0.7399175953     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6950498     RMS=    0.7198078879E-02
guidesymcheck> mean and sd:         0.4316081722        0.3001567007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4999919398        1.4999919398       -3.7813149323
guidesymcheck> mean and sd:         0.4540820508        0.3546557401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.0033249463        2.4040424964       -3.7417151987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16377 E=    -119.209054115599     steps=   74 RMS= 0.77232E-02 Markov E=    -120.695049768529     t=     1005.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16378 E=    -120.684511824380     steps=  101 RMS= 0.77893E-02 Markov E=    -120.695049768529     t=     1005.4
guidesymopt> initial guidesym value for identity orientation=    -20.29644642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94037971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04058747     iterations=    10 aa    -0.531531         1.40109        0.811210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01292944     iterations=     7 aa     -2.67287        0.651133         1.42321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37981795     iterations=    10 aa     0.669790        -3.02119       -0.139377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15218530     iterations=    13 aa    -0.125102        -1.62444         2.06302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21222439     iterations=    11 aa      1.09842        0.466821E-01    0.656504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53614386     iterations=    10 aa     0.913096       -0.480266        0.430657    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94037971     iterations=    11 aa      1.71158         1.18193       -0.262780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21222439     iterations=    18 aa      1.09157        0.347087         1.12975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37981795     iterations=    11 aa    -0.667845E-01   -0.116332         2.56833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21222439     iterations=     9 aa     0.585147        -1.01135        -1.29522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31556436     iterations=    14 aa     -1.20234         1.10638        0.938333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37981795     iterations=    10 aa    -0.907787E-01    0.441353E-01   -0.432916    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02071166     iterations=    14 aa     -1.01227        0.159640        -1.72227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15218530     iterations=     8 aa     -1.26767        0.493863        -1.05096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37981795     iterations=    11 aa    -0.878588E-01   -0.778605E-01     1.92023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34815271     iterations=    17 aa     -1.09563        -1.52412       -0.183775E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21222439     iterations=    13 aa      1.09339       -0.106379E-01    0.562841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37981795     iterations=    11 aa    -0.961516E-01    0.281658E-01   -0.980452E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53614386     iterations=    12 aa     0.841446       -0.585022        0.206154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34684349     iterations=    21 aa      1.95342        -1.52992         1.74643    
guidesymopt> BEST orientation guidesym value     -21.02071166     for aa     -1.012272896        0.1596396405        -1.722273293     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6845118     RMS=    0.7789286884E-02
guidesymcheck> mean and sd:         0.4118778798        0.3182415444 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4496763641        0.3842588991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7400244168        2.5667877721       -3.5616041734
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16379 E=    -119.999798679639     steps=  122 RMS= 0.79987E-02 Markov E=    -120.684511824380     t=     1005.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16380 E=    -120.135027036383     steps=   76 RMS= 0.67149E-02 Markov E=    -120.684511824380     t=     1005.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16381 E=    -120.069541962203     steps=   99 RMS= 0.59535E-02 Markov E=    -120.684511824380     t=     1005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16382 E=    -120.657686777562     steps=  110 RMS= 0.75408E-02 Markov E=    -120.684511824380     t=     1005.7
guidesymopt> initial guidesym value for identity orientation=    -20.47439973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44844319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63349136     iterations=    22 aa     -2.10355         1.63855        -1.28299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33744371     iterations=    21 aa     -1.75194        -1.09718       -0.805351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29421171     iterations=    10 aa     0.775252        -1.68448       -0.689326    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44844319     iterations=    26 aa      1.33640         1.80517        0.178095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62916838     iterations=    13 aa     -1.26157         1.55773       -0.126685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63349136     iterations=    12 aa     0.958076       -0.857710        -2.58940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05723082     iterations=    10 aa     0.370856        0.255247         2.29555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63349136     iterations=    18 aa     -1.73327        -1.39929       -0.238594E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63349136     iterations=    26 aa     0.968553       -0.816948        -2.53980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62916838     iterations=    16 aa     -2.05186        0.387032        0.760416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28130811     iterations=     6 aa      1.90222       -0.484103       -0.655695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62916838     iterations=    19 aa     -1.00745         1.74792       -0.328080    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44844319     iterations=    12 aa      1.44868         1.71137        0.107673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62916838     iterations=    13 aa     0.570769       -0.999679       -0.463410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63443858     iterations=    14 aa     -2.25620         1.00033        -1.23354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68579745     iterations=    29 aa    -0.144722        0.467113E-01   -0.606782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11417989     iterations=    14 aa      1.38555        0.758706         1.53815    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.44844319     iterations=    23 aa    -0.306393       -0.881577        0.868677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62916838     iterations=    11 aa     -2.07013        0.330630        0.794132    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44844319     iterations=    10 aa     0.445277        -1.05233         2.20208    
guidesymopt> BEST orientation guidesym value     -21.44844319     for aa      1.448679371         1.711368108        0.1076727292     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6576868     RMS=    0.7540800707E-02
guidesymcheck> mean and sd:         0.3806729875        0.3296948901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6430567570        1.6430567570       -3.3471485509
guidesymcheck> mean and sd:         0.3875215305        0.3312311821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5805868856        2.0672206783       -2.8787806973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16383 E=    -120.737945229958     steps=  164 RMS= 0.63799E-02 Markov E=    -120.657686777562     t=     1005.8
guidesymopt> initial guidesym value for identity orientation=    -20.48258613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82035511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30453617     iterations=     8 aa    -0.712176E-01    0.893417        -2.66206    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12506178     iterations=     8 aa    -0.589813        0.809224       -0.625901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84517711     iterations=    12 aa      1.08636         2.38474        -1.47897    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65087572     iterations=    17 aa     -2.11820       -0.888373         1.59998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53470463     iterations=    11 aa    -0.102809       -0.783534E-01     3.06083    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34234079     iterations=    13 aa    -0.844331       -0.345691       -0.787923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50886082     iterations=    13 aa     -1.51752        -1.83338        -1.65271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61946552     iterations=     9 aa      1.47801        0.638149        0.560309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79188402     iterations=    10 aa     0.651016       -0.573911       -0.356191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53470463     iterations=    10 aa    -0.376369E-01    0.763367E-01   -0.464138    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34234079     iterations=    11 aa      1.70113         1.48280       -0.100994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37007116     iterations=     8 aa     0.695405E-01    -1.60057         2.63323    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65539698     iterations=    17 aa      1.09208         1.34798        -1.40933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79188402     iterations=     9 aa     0.208880         2.55517        -1.06234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65539698     iterations=    26 aa     -1.57465        0.722924         1.40222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52840429     iterations=    14 aa     -2.21702        0.537367        -1.59602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46025262     iterations=    12 aa    -0.254063        -2.18259        -1.60692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64043988     iterations=    14 aa      2.47440       -0.850476        0.372030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84517711     iterations=     9 aa     -1.66315        -2.03605         1.48585    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34234079     iterations=     9 aa     0.917434         2.08855        0.367073    
guidesymopt> BEST orientation guidesym value     -21.34234079     for aa     0.9174341800         2.088549702        0.3670733578     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7379452     RMS=    0.6379912402E-02
guidesymcheck> mean and sd:         0.3748660320        0.3040512141 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7634120979        1.7634120979       -3.3406353278
guidesymcheck> mean and sd:         0.3850936836        0.2973645036 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5072087823        1.7999219954       -3.7227538422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16384 E=    -119.465997914116     steps=   77 RMS= 0.69913E-02 Markov E=    -120.737945229958     t=     1005.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16385 E=    -120.744410405321     steps=  113 RMS= 0.50284E-02 Markov E=    -120.737945229958     t=     1005.9
guidesymopt> initial guidesym value for identity orientation=    -20.07245384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50204575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15557740     iterations=     9 aa    -0.148746         1.53544        -2.24664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37293585     iterations=    15 aa    -0.962764        -1.99173         1.53072    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62283329     iterations=     8 aa     -1.03293         2.33445         1.13038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15557740     iterations=     8 aa      1.55939        -1.31071       -0.702114    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53079148     iterations=    15 aa      1.03293       -0.329134        0.881920    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62283329     iterations=     8 aa    -0.182282         2.38665        0.844706    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63639833     iterations=    14 aa    -0.573574        -2.13552        0.553767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99542285     iterations=     9 aa    -0.819528        -1.11903       -0.260602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85457454     iterations=    12 aa    -0.538808E-01     1.38043        0.260182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20940243     iterations=    23 aa      2.51694       -0.312888        0.699514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17533803     iterations=     9 aa    -0.288168        0.104866        -1.73045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14135765     iterations=    17 aa     0.734645        0.775858E-03    -1.92543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62283329     iterations=     9 aa     -1.76672         2.08730         1.31075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50204575     iterations=     8 aa    -0.543813        -1.18623        -2.73031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50204575     iterations=    12 aa     0.844581        0.771095         2.26283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53079148     iterations=     9 aa     0.190783        -1.08873        -1.08599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21647334     iterations=    14 aa     0.492152E-01    0.719564E-01     1.49512    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75065967     iterations=    19 aa     -1.25981        -1.71935       -0.889599E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50204575     iterations=    13 aa     0.939628        0.131698         1.17690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50204575     iterations=    14 aa     -1.35240         1.85537       -0.473475    
guidesymopt> BEST orientation guidesym value     -20.75065967     for aa     -1.259805425        -1.719349656       -0.8895987851E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7444104     RMS=    0.5028436698E-02
guidesymcheck> mean and sd:         0.4603559534        0.3677279988 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6458587874        1.6458587874       -3.5539081079
guidesymcheck> mean and sd:         0.4456237985        0.3538715394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8198936234        2.8911694161       -3.4548701930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16386 E=    -120.738731516517     steps=   83 RMS= 0.63303E-02 Markov E=    -120.744410405321     t=     1006.0
guidesymopt> initial guidesym value for identity orientation=    -20.12192103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54119451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68206830     iterations=     8 aa    -0.673250         1.11168         2.42827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09353811     iterations=    15 aa     -1.56217         1.92805        0.941998    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88099024     iterations=    10 aa     0.306787        0.966442        0.390012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09353811     iterations=    13 aa     -1.76304         1.80703         1.01607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42001348     iterations=    21 aa      1.15522        -1.97246       -0.440470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42001348     iterations=     6 aa      1.80747        -1.33626       -0.101461E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28490583     iterations=    11 aa     -1.52035        0.443481       -0.545947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31960011     iterations=    10 aa      1.21119       -0.327846       -0.332889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06308036     iterations=     7 aa      2.17449        0.689387         1.77129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17184492     iterations=     9 aa    -0.283674       -0.602522E-01   -0.287711    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09587272     iterations=    12 aa     -1.20267         1.97426         1.71739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13082241     iterations=     9 aa      1.40485         1.12632       -0.620586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21717257     iterations=     6 aa     0.755171E-01   -0.141119E-02   -0.270339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73327861     iterations=    14 aa      2.10890        0.863123       -0.498778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54119451     iterations=    28 aa      1.13478        0.913444E-01     1.59193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26123156     iterations=    13 aa    -0.207099        0.683698         1.52055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28490583     iterations=    14 aa    -0.442132        -1.90869         1.90160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07965521     iterations=     9 aa     -2.72352        0.218407        0.708945E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21717257     iterations=     9 aa     -2.84994        -1.13798        0.300912E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07850616     iterations=     9 aa     -1.22387       -0.417509       -0.195366E-01
guidesymopt> BEST orientation guidesym value     -20.88099024     for aa     0.3067865099        0.9664419334        0.3900120792     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7387315     RMS=    0.6330337286E-02
guidesymcheck> mean and sd:         0.4302485747        0.3560011976 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4401976848        0.3750066353 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16387 E=    -120.739443647654     steps=   64 RMS= 0.67114E-02 Markov E=    -120.738731516517     t=     1006.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16388 E=    -120.213508750730     steps=   78 RMS= 0.78835E-02 Markov E=    -120.739443647654     t=     1006.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16389 E=    -120.066093485310     steps=   80 RMS= 0.63960E-02 Markov E=    -120.739443647654     t=     1006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16390 E=    -119.599745257923     steps=   73 RMS= 0.72547E-02 Markov E=    -120.739443647654     t=     1006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16391 E=    -118.764513134784     steps=  116 RMS= 0.68151E-02 Markov E=    -120.739443647654     t=     1006.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16392 E=    -118.950868597936     steps=  110 RMS= 0.76886E-02 Markov E=    -120.739443647654     t=     1006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16393 E=    -119.919544789556     steps=   88 RMS= 0.65696E-02 Markov E=    -120.739443647654     t=     1006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16394 E=    -119.804177568621     steps=  103 RMS= 0.77288E-02 Markov E=    -120.739443647654     t=     1006.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16395 E=    -119.927423174242     steps=  105 RMS= 0.52183E-02 Markov E=    -120.739443647654     t=     1006.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16396 E=    -119.722943240705     steps=  119 RMS= 0.60897E-02 Markov E=    -120.739443647654     t=     1006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16397 E=    -120.737958315144     steps=   58 RMS= 0.78797E-02 Markov E=    -120.739443647654     t=     1006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16398 E=    -120.476491266065     steps=   92 RMS= 0.60110E-02 Markov E=    -120.737958315144     t=     1006.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16399 E=    -120.357659866730     steps=   72 RMS= 0.77470E-02 Markov E=    -120.737958315144     t=     1006.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16400 E=    -120.870018810679     steps=   88 RMS= 0.68008E-02 Markov E=    -120.737958315144     t=     1006.8
guidesymopt> initial guidesym value for identity orientation=    -20.30647976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83625248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19474058     iterations=    11 aa      2.09002        -2.21007        0.565549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44253022     iterations=    12 aa    -0.246098         1.72220        0.174627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67638615     iterations=    13 aa     0.818888       -0.321646        0.250271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18569297     iterations=    11 aa      1.60669       -0.327763       -0.663090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60172753     iterations=     8 aa    -0.723759        -1.14267        -2.35117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61669393     iterations=    14 aa    -0.304572        0.871168       -0.563778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61669393     iterations=     6 aa     -1.46135        -2.13945        -1.19778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47252406     iterations=    12 aa     0.346193        -2.25430        -1.12795    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61669393     iterations=    10 aa     0.594152        -2.18386       -0.404362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44343596     iterations=     9 aa     -1.66324        0.501646         1.71662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61669393     iterations=     8 aa     -1.11218       -0.324083         2.22042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31059347     iterations=    10 aa      1.75138       -0.682748       -0.644909    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83625248     iterations=    22 aa     -1.57298         2.11075         1.38970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47252406     iterations=     7 aa    -0.870405        -1.20292         2.42978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43485587     iterations=     8 aa    -0.702273         2.10077        0.660577    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83625248     iterations=    12 aa      1.30027         1.72483        0.126231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29427883     iterations=    11 aa      1.61432       -0.436173E-02    0.164529E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08887089     iterations=    10 aa     0.119953E-01     1.01834        0.944697    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08887089     iterations=    11 aa     0.806984        0.595054       -0.749032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31497561     iterations=     8 aa     0.428914         2.90976       -0.602845E-01
guidesymopt> BEST orientation guidesym value     -21.08887089     for aa     0.8069840342        0.5950541591       -0.7490315296     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8700188     RMS=    0.6800800426E-02
guidesymcheck> mean and sd:         0.3809841340        0.3004882701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5261647388        1.5261647388       -3.6054871733
guidesymcheck> mean and sd:         0.4032838815        0.3702824320 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.5261647388        2.4593483703       -3.5167781383
      47        2.1221498562        3.6483145949       -3.6054871733
guidesymcheck> suggest replacing atom       47 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16401 E=     -120.5046294184 steps=  107 RMS= 0.49901E-02                               t=     1006.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16402 E=     -120.8704639987 steps=   92 RMS= 0.68552E-02                               t=     1006.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16403 E=    -120.240628600310     steps=   67 RMS= 0.79124E-02 Markov E=    -120.870018810679     t=     1007.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16404 E=    -120.298552810138     steps=   83 RMS= 0.69822E-02 Markov E=    -120.870018810679     t=     1007.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16405 E=    -120.168112337442     steps=  104 RMS= 0.71672E-02 Markov E=    -120.870018810679     t=     1007.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16406 E=    -120.258352957264     steps=   84 RMS= 0.73280E-02 Markov E=    -120.870018810679     t=     1007.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16407 E=    -120.572427369215     steps=   84 RMS= 0.71104E-02 Markov E=    -120.870018810679     t=     1007.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16408 E=    -119.998478906535     steps=   64 RMS= 0.70598E-02 Markov E=    -120.870018810679     t=     1007.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16409 E=    -119.696433737486     steps=   66 RMS= 0.63664E-02 Markov E=    -120.870018810679     t=     1007.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16410 E=    -120.869338070866     steps=   68 RMS= 0.79696E-02 Markov E=    -120.870018810679     t=     1007.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16411 E=    -120.870166865921     steps=   83 RMS= 0.60378E-02 Markov E=    -120.869338070866     t=     1007.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16412 E=    -120.870496729400     steps=   94 RMS= 0.51966E-02 Markov E=    -120.870166865921     t=     1007.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16413 E=    -120.693934482303     steps=   70 RMS= 0.70200E-02 Markov E=    -120.870496729400     t=     1007.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16414 E=    -119.913723942903     steps=  107 RMS= 0.72390E-02 Markov E=    -120.870496729400     t=     1007.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16415 E=    -120.869886713857     steps=   84 RMS= 0.74273E-02 Markov E=    -120.870496729400     t=     1007.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16416 E=    -120.311277686224     steps=  114 RMS= 0.78337E-02 Markov E=    -120.869886713857     t=     1007.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16417 E=    -120.885372141616     steps=  155 RMS= 0.76366E-02 Markov E=    -120.869886713857     t=     1007.7
guidesymopt> initial guidesym value for identity orientation=    -20.50548571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06875244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76209148     iterations=    11 aa     -2.15224        0.732401        0.247646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68300680     iterations=    12 aa      1.63441        -1.37698        0.101513E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29787749     iterations=    14 aa    -0.695280E-01    0.393797         1.55952    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17975662     iterations=    11 aa    -0.413088         1.05532         1.75837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68300680     iterations=     9 aa      1.41661        -1.60604       -0.163213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43010756     iterations=     7 aa    -0.152249         2.53566         1.90392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60859089     iterations=    16 aa     -1.12715        -1.87749         1.47001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06875244     iterations=    15 aa    -0.173030         2.37729        0.792394    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17975662     iterations=    21 aa     -2.24390       -0.497960       -0.838622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52071108     iterations=    22 aa     0.245912E-01    0.952663E-02    0.566577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36349004     iterations=     8 aa    -0.222215       -0.156195         2.03711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61713367     iterations=    12 aa     -1.73639        0.960383         1.41414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44639734     iterations=     9 aa     0.105093        -2.39587        -1.70743    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17975662     iterations=    12 aa     0.776045        -2.23650         1.00611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06875244     iterations=    16 aa     0.542186         2.23195        0.485723    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17975662     iterations=    13 aa     -2.39558        0.320171E-01    -1.06287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35423836     iterations=    17 aa     0.562398        0.259508         2.22674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06875244     iterations=    24 aa     -1.06235        0.275833        -2.07550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60859089     iterations=    10 aa     -1.86501        0.115890        0.632472E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62081624     iterations=    20 aa     0.884263        -1.98201       -0.809376    
guidesymopt> BEST orientation guidesym value     -21.17975662     for aa     -2.395581380        0.3201712010E-01    -1.062871702     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8853721     RMS=    0.7636591930E-02
guidesymcheck> mean and sd:         0.3775804934        0.2701307668 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3693028228        0.2540006967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16418 E=    -120.666822281439     steps=  123 RMS= 0.75768E-02 Markov E=    -120.885372141616     t=     1007.8
guidesymopt> initial guidesym value for identity orientation=    -20.34613517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01251046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16310127     iterations=     8 aa      1.51958       -0.666139       -0.744049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78231882     iterations=    11 aa    -0.180142        -1.68706       -0.512408    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01251046     iterations=    10 aa     0.115168E-01    -2.22305        0.560226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40444305     iterations=     9 aa    -0.510802         2.23210        -1.58385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78231882     iterations=    10 aa    -0.992595         1.14983        0.772593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81530599     iterations=    14 aa     -2.11844       -0.934406       -0.361805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82072935     iterations=    17 aa    -0.584225       -0.712597        0.132096E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27839190     iterations=     8 aa    -0.286308        0.343805        -2.78608    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01251046     iterations=     7 aa      1.13924        0.933945E-01    -1.81353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82072935     iterations=    16 aa      1.25967         1.83042        0.100327    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81530599     iterations=     8 aa     0.923424       -0.854572        -2.76356    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01251046     iterations=     7 aa     -2.50730        0.870569        -1.38924    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01251046     iterations=     9 aa     0.614397        0.763325       -0.344280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78231882     iterations=     7 aa      1.89866        0.664186        -2.21180    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01251046     iterations=    18 aa     0.756043        0.648090       -0.682522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79930203     iterations=    22 aa    -0.987293        0.376519        0.544712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21147561     iterations=     9 aa      1.25601         2.67278       -0.198295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81530599     iterations=    16 aa     0.876395        0.187772        -1.03963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55779812     iterations=    12 aa      1.87441        0.762800       -0.810060    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42987668     iterations=     7 aa     0.983313        0.822813         2.68371    
guidesymopt> BEST orientation guidesym value     -21.01251046     for aa     0.6143970635        0.7633254074       -0.3442798192     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6668223     RMS=    0.7576811314E-02
guidesymcheck> mean and sd:         0.3966597812        0.2756928953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.3819220450        1.3819220450       -3.2802195204
guidesymcheck> mean and sd:         0.4153743478        0.3429979587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.1614544221        2.9916869250       -3.1242873671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16419 E=    -120.593698521310     steps=  122 RMS= 0.65312E-02 Markov E=    -120.666822281439     t=     1007.9
guidesymopt> initial guidesym value for identity orientation=    -20.38495491    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03553895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56799819     iterations=    11 aa      1.02916       -0.239031       -0.273485E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03553895     iterations=    14 aa     -1.02789        0.774838E-01    -1.77950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79544972     iterations=    16 aa     0.159241        -2.34824       -0.944754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03553895     iterations=    12 aa    -0.988840       -0.588831E-01    -1.53457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46872493     iterations=     7 aa      1.62130        -1.60380        -1.66170    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06064483     iterations=    18 aa     -1.37279        0.712332         2.90019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73550720     iterations=    26 aa    -0.622102         1.36302        0.292088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15655793     iterations=    13 aa     -2.67606        0.632698       -0.105527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03553895     iterations=     9 aa    -0.969593       -0.112753        -1.43157    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06064483     iterations=     8 aa     0.303375        0.938646        0.456112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03553895     iterations=    11 aa    -0.805930         2.35462         1.00389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03553895     iterations=    15 aa    -0.894635       -0.278676        -1.08877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50860496     iterations=     9 aa      2.11548        0.921795        -1.10761    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06064483     iterations=    10 aa     0.108872         1.00298        0.830401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28100080     iterations=    14 aa      1.09693        -2.64440        0.358175    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32187949     iterations=     7 aa    -0.841914        -2.84529       -0.709496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96654095     iterations=    12 aa     0.857247        -1.13916        -3.06418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59884540     iterations=     8 aa    -0.366532        0.155017        -1.95578    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06064483     iterations=     7 aa    -0.116786         1.04264         1.22963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79544972     iterations=    19 aa     -1.00376        0.999042E-01    0.974850    
guidesymopt> BEST orientation guidesym value     -21.06064483     for aa     -1.372794728        0.7123321472         2.900189576     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5936985     RMS=    0.6531207666E-02
guidesymcheck> mean and sd:         0.3950240487        0.2562372570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4027296900        0.2797808271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4916433136        2.1225622735       -3.1613943825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16420 E=    -118.061827427361     steps=  101 RMS= 0.79860E-02 Markov E=    -120.593698521310     t=     1008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16421 E=    -120.050176348355     steps=  101 RMS= 0.74119E-02 Markov E=    -120.593698521310     t=     1008.1
guidesymopt> initial guidesym value for identity orientation=    -20.36847824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08372390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62930355     iterations=     8 aa    -0.427865         1.45509        0.118935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35342737     iterations=     9 aa     0.145746        0.283326       -0.681472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57500874     iterations=    12 aa     -1.82405        0.986934       -0.444724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35163907     iterations=     8 aa     0.393589        -2.63963        -1.12309    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35342737     iterations=    12 aa    -0.449582        0.103907         2.91645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34920793     iterations=     8 aa     -1.63309        0.294464       -0.615543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85039786     iterations=     7 aa     -2.20805        0.530104        0.820692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77974876     iterations=    12 aa     -1.91344        0.931044        0.300257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62930355     iterations=    15 aa     -2.17753       -0.874612         2.44418    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08372390     iterations=    11 aa      1.24702       -0.654573        -2.67511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42122754     iterations=     9 aa      1.32192       -0.658279         1.34367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98551664     iterations=    12 aa    -0.659926       -0.595138       -0.250289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62930355     iterations=    10 aa     -2.12621       -0.525059         2.31352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27998178     iterations=     7 aa     0.996387        0.989104        -1.48419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45925026     iterations=     9 aa      1.16795       -0.789426       -0.842714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75398363     iterations=     8 aa    -0.974788        0.164661        0.844293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50356251     iterations=    15 aa      1.00036         2.75643       -0.357506E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98551664     iterations=    18 aa     -1.10233         2.30919         1.10746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85039786     iterations=     7 aa    -0.390514        -1.08009        -1.72583    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08372390     iterations=    12 aa      1.06546        0.192364        -1.53742    
guidesymopt> BEST orientation guidesym value     -21.08372390     for aa      1.065462605        0.1923638981        -1.537424712     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0501763     RMS=    0.7411896640E-02
guidesymcheck> mean and sd:         0.4293451222        0.3812202395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.6197541273        2.6197541273       -2.4857404394
guidesymcheck> mean and sd:         0.4467282699        0.3878889582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.6197541273        5.2395082546       -2.4857404394
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16422 E=    -119.093870845442     steps=   82 RMS= 0.79194E-02 Markov E=    -120.050176348355     t=     1008.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16423 E=    -120.076954828650     steps=   98 RMS= 0.77404E-02 Markov E=    -120.050176348355     t=     1008.2
guidesymopt> initial guidesym value for identity orientation=    -20.53659371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05143416    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05143416     iterations=    15 aa     0.486201       -0.872054       -0.280761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91663890     iterations=    44 aa      1.00979        -1.98192       -0.516454    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50994050     iterations=     7 aa     -2.13555         1.41650       -0.507185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61036053     iterations=    12 aa     0.446088         1.80870         2.17949    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93650463     iterations=    11 aa      1.81719        0.770909       -0.767626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61036053     iterations=    11 aa      1.38193       -0.227390       -0.167869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04514406     iterations=    14 aa    -0.691535        -1.98871        0.381131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55948604     iterations=     8 aa    -0.567617        0.167920        -1.37139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01502925     iterations=    12 aa     0.879659       -0.980814        -2.98784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01502925     iterations=    10 aa     0.470834        0.686918        0.322462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73896704     iterations=     7 aa      1.09165        0.177717        0.552243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66236221     iterations=     8 aa     0.110991        0.707343        -1.78179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53154678     iterations=    10 aa      1.90514       -0.745840       -0.610824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93209509     iterations=    10 aa     -2.21535        -1.28935         1.02250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73896704     iterations=    13 aa     0.643040         1.23157         2.16403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68205424     iterations=     7 aa    -0.486845         1.66112       -0.503488E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26485937     iterations=    13 aa     0.476144        -1.00348         2.15461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01502925     iterations=    11 aa     -1.85771        -1.38645       -0.160045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88202804     iterations=    10 aa     0.406554        -1.55472        0.118230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51179731     iterations=     7 aa      2.30560        0.403824        0.320740    
guidesymopt> BEST orientation guidesym value     -21.26485937     for aa     0.4761437990        -1.003479549         2.154610184     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0769548     RMS=    0.7740449961E-02
guidesymcheck> mean and sd:         0.4408525679        0.3363420541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5338015344        1.5338015344       -2.0087690853
guidesymcheck> mean and sd:         0.4535242277        0.3505681232 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16424 E=    -119.107536141362     steps=  159 RMS= 0.63337E-02 Markov E=    -120.076954828650     t=     1008.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16425 E=    -120.102895361233     steps=   71 RMS= 0.68859E-02 Markov E=    -120.076954828650     t=     1008.4
guidesymopt> initial guidesym value for identity orientation=    -20.66290793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88195404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.70358410     iterations=     7 aa    -0.525649       -0.723747        0.235344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77990231     iterations=    11 aa     -1.28368        0.230932         1.15373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80281296     iterations=    13 aa     0.493072         1.30754        0.256662    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.70358410     iterations=    17 aa    -0.789188         2.38688         1.05684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88195404     iterations=    13 aa    -0.125541       -0.113168         2.38959    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.70358410     iterations=    10 aa      2.38995        0.604073E-01   -0.813214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84592279     iterations=     9 aa    -0.547285E-01     2.29572       -0.697573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77742869     iterations=    10 aa     -1.18181       -0.526601        0.885453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91248812     iterations=    15 aa    -0.640266        0.829647       -0.343869    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.70358410     iterations=     7 aa      1.00198       -0.923897         2.84946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64993872     iterations=     8 aa     -2.39766         1.97529       -0.611596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84592279     iterations=    20 aa    -0.206739        -1.03709        -1.58316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84592279     iterations=    10 aa     -2.20326        0.630710        0.681400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77742869     iterations=     9 aa     -1.05799       -0.856773         1.32781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76080142     iterations=    15 aa     -2.36005       -0.698839E-02     1.19199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75516315     iterations=    10 aa     0.335939E-01     1.47544        -2.11129    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.70358410     iterations=    12 aa     -1.68669         2.13923         1.28854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76080142     iterations=    15 aa     -2.43074       -0.805702         1.45616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84592279     iterations=    12 aa     -2.43017       -0.299291         1.06337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84592279     iterations=    25 aa      1.86161         1.94604        -1.35257    
guidesymopt> BEST orientation guidesym value     -21.70358410     for aa     -1.686692689         2.139229813         1.288542002     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1028954     RMS=    0.6885935184E-02
guidesymcheck> mean and sd:         0.4121017453        0.3822541970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4024861595        0.3880468401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6971035210        3.2266766937       -1.9338777354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16426 E=    -120.106470051548     steps=  105 RMS= 0.74938E-02 Markov E=    -120.102895361233     t=     1008.5
guidesymopt> initial guidesym value for identity orientation=    -20.33459104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54873792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26228146     iterations=     7 aa      1.53668       -0.412129         2.45173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40458521     iterations=     6 aa     0.769935        0.785752        0.567880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71827159     iterations=    13 aa     -2.02856       -0.884668       -0.795193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40458521     iterations=    12 aa     -2.12611        0.358400       -0.781774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77876315     iterations=    11 aa     0.323245         1.49151        -2.51755    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.54873792     iterations=    16 aa    -0.482999       -0.736701        0.352118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71827159     iterations=     8 aa     0.649657        0.815726       -0.353283    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54873792     iterations=    10 aa      2.44282       -0.359829       -0.939570    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54873792     iterations=    17 aa      2.12995        -1.81357        -1.30752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39085372     iterations=     7 aa     0.844842       -0.702684        0.406645E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66448011     iterations=    13 aa    -0.610082        0.818544        0.141185    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54873792     iterations=    15 aa    -0.840904         2.40175         1.06503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52144894     iterations=     9 aa     0.764385       -0.276187        0.542124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46730347     iterations=     6 aa    -0.753016        -2.39629         1.55206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73246545     iterations=    15 aa    -0.756510        0.700346       -0.196339    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.54873792     iterations=    14 aa      2.04463        -1.97875        -1.33257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77876315     iterations=     8 aa     -1.10341       -0.314744         1.08641    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54873792     iterations=    13 aa    -0.891309         1.14807        -3.07218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51292086     iterations=     8 aa      1.22769        -1.64887         1.56709    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.54873792     iterations=    15 aa     0.697017       -0.984885         2.53174    
guidesymopt> BEST orientation guidesym value     -21.54873792     for aa      2.044628447        -1.978748434        -1.332574002     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1064701     RMS=    0.7493772001E-02
guidesymcheck> mean and sd:         0.3906527593        0.3760755874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6200695053        1.6200695053       -3.0956771579
guidesymcheck> mean and sd:         0.4039856819        0.3840474399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16427 E=    -119.029496217162     steps=   86 RMS= 0.69876E-02 Markov E=    -120.106470051548     t=     1008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16428 E=    -120.255661131035     steps=  107 RMS= 0.62869E-02 Markov E=    -120.106470051548     t=     1008.6
guidesymopt> initial guidesym value for identity orientation=    -20.39404573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43074520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95945548     iterations=    10 aa     0.513514        0.654889        0.418366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82550034     iterations=     8 aa    -0.652197       -0.182215       -0.468874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50224923     iterations=    15 aa    -0.916887         1.80756        -1.40898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69045887     iterations=     9 aa      1.21484         1.53341        -1.30650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30699549     iterations=     9 aa     -2.25784        -1.60155        -1.17329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81372069     iterations=    17 aa    -0.786037        0.923745       -0.458178E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82550034     iterations=     9 aa      2.52263       -0.504719       -0.586883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15642376     iterations=     7 aa     -1.13052        -1.81443       -0.758768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82435921     iterations=    14 aa     -1.12445        0.702068         2.91020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82435921     iterations=     8 aa     0.406661        0.752878        0.176096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69045887     iterations=    11 aa    -0.126287        -1.40972       -0.576342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85890532     iterations=    19 aa    -0.265468        -2.11959        0.699424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85890532     iterations=    18 aa      1.15969        -1.34333        -2.91465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81372069     iterations=     7 aa    -0.868715        -2.06947        -1.40696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85890532     iterations=    14 aa     -2.27271        0.220271        -1.13014    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53330502     iterations=    16 aa     0.169560E-01    0.242199        -2.95470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53083471     iterations=    12 aa    -0.272770        0.893390E-01   -0.720189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95945548     iterations=    11 aa    -0.468680E-01    0.951376         1.75126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69045887     iterations=    15 aa      1.01196        -1.03280        0.857353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95945548     iterations=    10 aa    -0.798405E-01    -2.47556        0.818493    
guidesymopt> BEST orientation guidesym value     -21.43074520     for aa      2.402466059       -0.4706146185        -1.030964841     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2556611     RMS=    0.6286862827E-02
guidesymcheck> mean and sd:         0.4241508159        0.4409061652 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.7776942915        1.7776942915       -3.3619665806
      15        2.3801919699        2.3801919699       -3.7842886824
guidesymcheck> suggest replacing atom       15 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16429 E=     -119.3851952730 steps=   89 RMS= 0.53852E-02                               t=     1008.7
guidesymcheck> suggest replacing atom        7 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16430 E=     -119.3565697248 steps=   81 RMS= 0.71137E-02                               t=     1008.7
guidesymcheck> mean and sd:         0.4180218476        0.4026266898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6394761841        2.0795782280       -3.5851633661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16431 E=    -118.998800423786     steps=  104 RMS= 0.76487E-02 Markov E=    -120.255661131035     t=     1008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16432 E=    -120.319777614537     steps=  105 RMS= 0.70503E-02 Markov E=    -120.255661131035     t=     1008.8
guidesymopt> initial guidesym value for identity orientation=    -20.17736523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45520122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04424710     iterations=    13 aa    -0.523756        -1.05889       -0.388948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20633048     iterations=     6 aa     0.277510         1.59169        -2.09683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20633048     iterations=    14 aa     -1.16767        0.493868        0.139640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33973216     iterations=     9 aa      2.10059        -2.23985       -0.244859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20633048     iterations=     9 aa      1.91891        0.683379         1.09669    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77235435     iterations=     8 aa     0.582997        0.868597        0.202831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16542267     iterations=    18 aa      2.10459       -0.670455         1.07048    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03066225     iterations=    19 aa     0.708169         2.16562        0.487151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77235435     iterations=     7 aa     -2.31925        0.736333        -1.29181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77235435     iterations=    12 aa      1.10194        0.210639        -1.22475    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03066225     iterations=    12 aa     0.622660        -1.03428         2.38764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53574507     iterations=    14 aa     -2.48374       -0.849775         1.51964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31981911     iterations=     9 aa      2.05767         2.00977       -0.967925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43441787     iterations=    14 aa     0.344360       -0.825450       -0.741769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33973216     iterations=     9 aa    -0.170753        0.950190E-01    -1.78324    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18151568     iterations=    11 aa     0.412264E-01    0.746294E-02    0.482350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33973216     iterations=     9 aa     -2.12897         2.37408        0.256395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10443167     iterations=     7 aa     -1.54911        0.788418        -1.17167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02820021     iterations=     9 aa    -0.242156        0.672873        0.386220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14665825     iterations=    13 aa      1.00609       -0.753918       -0.398757E-01
guidesymopt> BEST orientation guidesym value     -21.03066225     for aa     0.6226596234        -1.034275117         2.387638728     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3197776     RMS=    0.7050273348E-02
guidesymcheck> mean and sd:         0.4336399471        0.3638978582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5338457585        1.5338457585       -3.2108388078
guidesymcheck> mean and sd:         0.4193735127        0.3372657098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5426602226        2.1084593995       -3.6012680055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16433 E=    -120.503822755257     steps=   72 RMS= 0.79927E-02 Markov E=    -120.319777614537     t=     1008.9
guidesymopt> initial guidesym value for identity orientation=    -20.26033187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05908665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45893251     iterations=     9 aa     -3.09717        -1.26823        -1.22357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15465356     iterations=    10 aa      1.04309        -1.80177        0.926263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46151078     iterations=    15 aa     0.437547        -2.46235        0.566015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11117135     iterations=     7 aa     0.139004        -2.43980       -0.133420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18147008     iterations=     6 aa    -0.814172       -0.579232        -2.94248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37104539     iterations=     8 aa    -0.259183E-02   -0.183680        -2.70802    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05908665     iterations=     7 aa     -1.07330        0.628469        -2.44820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33706999     iterations=     8 aa      1.81877       -0.774581        0.467006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11117135     iterations=    11 aa     0.689328        -2.34113        0.713340E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14600534     iterations=     7 aa      1.51928        -2.48301       -0.872181    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05908665     iterations=    22 aa      2.39871       -0.184930       -0.931805    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34772202     iterations=    11 aa     0.430631       -0.117406E-01    -1.71984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51522197     iterations=     8 aa      1.06502        0.884514E-01     1.63312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21991141     iterations=     7 aa     -1.26353       -0.276793        0.506204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89515770     iterations=    14 aa      1.41244        -2.09851         1.41949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38907808     iterations=    25 aa      1.22810       -0.693569        -1.72830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51522197     iterations=     9 aa     0.979170       -0.195585         1.12539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89515770     iterations=    10 aa     0.497147        0.934121        0.447154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37519114     iterations=    12 aa     0.159512         2.49296        0.376023    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05908665     iterations=    10 aa     0.613210        -1.03950         2.33531    
guidesymopt> BEST orientation guidesym value     -21.05908665     for aa     -1.073301992        0.6284693619        -2.448201880     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5038228     RMS=    0.7992686456E-02
guidesymcheck> mean and sd:         0.3987215384        0.2909235011 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4039087989        0.3045162226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5581983189        2.0766619856       -3.5796410147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16434 E=    -120.018182373537     steps=   88 RMS= 0.79342E-02 Markov E=    -120.503822755257     t=     1009.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16435 E=    -120.529677221258     steps=  134 RMS= 0.64145E-02 Markov E=    -120.503822755257     t=     1009.1
guidesymopt> initial guidesym value for identity orientation=    -19.89865819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63571444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40146307     iterations=    14 aa     -2.08592        0.821842        0.281584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34775382     iterations=    11 aa      1.42782       -0.866847         1.50210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57026473     iterations=    18 aa     -1.35429        -1.61833       -0.552079E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05946221     iterations=    12 aa    -0.247603        0.618059       -0.316081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40146307     iterations=    11 aa     0.857520       -0.343324        0.469248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92843895     iterations=    13 aa     -2.46454        -1.02150        0.539893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57026473     iterations=    15 aa     0.755684        0.709086       -0.302883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57026473     iterations=    14 aa    -0.384069         1.13674         1.75283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34775382     iterations=    11 aa     0.598261         1.60669       -0.650528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05946221     iterations=     7 aa    -0.727853        0.145955         1.58843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01741756     iterations=    10 aa     0.992314E-01     1.45205        0.455161    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63571444     iterations=    14 aa    -0.964390        0.394405        0.553027    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96332715     iterations=    17 aa      2.37936        -1.01466        -1.20263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63571444     iterations=    10 aa      1.54860         2.38002         1.59092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05946221     iterations=     9 aa    -0.739370        0.122667         1.65213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18461206     iterations=    10 aa     -1.53114       -0.406535        0.245664    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82771581     iterations=    18 aa      1.42329         1.31223        0.641577    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96332715     iterations=    16 aa      2.26902        0.470312       -0.672355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82771581     iterations=    15 aa      1.22413         1.55322        0.849311    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96332715     iterations=    13 aa     0.357825        -1.03972         1.95773    
guidesymopt> BEST orientation guidesym value     -20.96332715     for aa      2.379358492        -1.014662629        -1.202632877     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5296772     RMS=    0.6414495566E-02
guidesymcheck> mean and sd:         0.4056491538        0.3141467944 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4824376251        1.4824376251       -3.2924628921
guidesymcheck> mean and sd:         0.4058306515        0.3031753838 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16436 E=    -120.538208239649     steps=   63 RMS= 0.77173E-02 Markov E=    -120.529677221258     t=     1009.1
guidesymopt> initial guidesym value for identity orientation=    -19.92579674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25268856    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60375763     iterations=    27 aa      1.09620         2.85340         1.63675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17446292     iterations=    10 aa     0.557788         2.22188        0.537422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57939751     iterations=    19 aa    -0.563127         1.11954         1.98828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60375763     iterations=    12 aa     -1.05425        0.205246        0.923969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60375763     iterations=     9 aa      2.24826        0.206931        0.912552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87747489     iterations=     5 aa     0.114313        0.404303       -0.625359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48044877     iterations=    13 aa      2.13513        0.221657         2.36324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89323703     iterations=     7 aa    -0.976330        -1.03802       -0.651658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50216254     iterations=    11 aa    -0.128143        -1.08334        -1.94612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50216254     iterations=    11 aa     0.150045       -0.993973        -1.46339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25268856     iterations=    11 aa    -0.503264         2.96158        0.232103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22023005     iterations=     9 aa    -0.268811        -2.00511         1.96425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97053136     iterations=    11 aa    -0.189260       -0.674481       -0.803050    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17446292     iterations=    20 aa    -0.741502       -0.532609       -0.371890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57939751     iterations=    14 aa      2.95134       -0.882188         1.63193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00876935     iterations=    15 aa    -0.433809        -1.13808       -0.336557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09235900     iterations=    12 aa    -0.478914        0.376650        0.627652    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17446292     iterations=    16 aa      2.03536        0.993099       -0.398101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50216254     iterations=    11 aa    -0.522761E-01     2.42546       -0.943535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48044877     iterations=     6 aa     -2.15878        0.222104         1.94116    
guidesymopt> BEST orientation guidesym value     -21.17446292     for aa      2.035361753        0.9930986566       -0.3981012856     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5382082     RMS=    0.7717321682E-02
guidesymcheck> mean and sd:         0.3722036081        0.3077818229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5535824667        1.5535824667       -3.2880562499
guidesymcheck> mean and sd:         0.3808208211        0.3016448135 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16437 E=    -119.658832366276     steps=   76 RMS= 0.59262E-02 Markov E=    -120.538208239649     t=     1009.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16438 E=    -119.775143190914     steps=   71 RMS= 0.76437E-02 Markov E=    -120.538208239649     t=     1009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16439 E=    -120.130749369726     steps=   63 RMS= 0.55894E-02 Markov E=    -120.538208239649     t=     1009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16440 E=    -120.539434248795     steps=   56 RMS= 0.62408E-02 Markov E=    -120.538208239649     t=     1009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16441 E=    -119.279282275914     steps=  105 RMS= 0.62360E-02 Markov E=    -120.539434248795     t=     1009.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16442 E=    -118.998982439555     steps=   88 RMS= 0.74602E-02 Markov E=    -120.539434248795     t=     1009.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16443 E=    -120.544220357649     steps=   85 RMS= 0.77534E-02 Markov E=    -120.539434248795     t=     1009.5
guidesymopt> initial guidesym value for identity orientation=    -19.89700885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22887465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06578079     iterations=    17 aa    -0.777965       -0.277774         2.56702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00664218     iterations=    15 aa     0.451418       -0.378987       -0.673628    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54242368     iterations=    14 aa      2.25430        0.568614         1.06813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19022794     iterations=    11 aa     0.583470         1.80123         1.73390    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54242368     iterations=    11 aa     0.933620        -1.93966       -0.498537    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14839248     iterations=     9 aa     0.521708        -1.02627         2.23030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05205623     iterations=     8 aa    -0.777686        -3.06707        0.235417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02095163     iterations=    10 aa     -1.36725         1.50327        0.207456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47152312     iterations=     8 aa    -0.471076        -1.42699       -0.627309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47152312     iterations=    10 aa     0.459490         1.63312       -0.516246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49052760     iterations=    12 aa     0.924302         2.45872        -1.24260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19022794     iterations=     8 aa      1.56018        0.187560        0.325596E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14839248     iterations=     7 aa     -1.06619         2.32861         1.14603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91465766     iterations=     9 aa     -1.13682        -1.36828       -0.438932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47152312     iterations=    17 aa      1.95267       -0.183248         2.13840    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14839248     iterations=    18 aa     0.998910       -0.933333         2.82179    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14839248     iterations=    32 aa     0.300797         2.30570        0.653047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54242368     iterations=     9 aa     -1.11458       -0.122831E-01     1.28640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54242368     iterations=    10 aa     -1.09651        0.634697E-01     1.16345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88712183     iterations=     9 aa     -1.83588        0.712548        -1.96634    
guidesymopt> BEST orientation guidesym value     -21.14839248     for aa     0.5217077229        -1.026274863         2.230301137     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5442204     RMS=    0.7753445503E-02
guidesymcheck> mean and sd:         0.3796429631        0.2985500705 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3754579042        0.3131118973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5870950887        2.6542306788       -3.2905911561
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16444 E=    -119.483226902549     steps=   94 RMS= 0.62523E-02 Markov E=    -120.544220357649     t=     1009.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16445 E=    -119.884417670000     steps=  110 RMS= 0.67513E-02 Markov E=    -120.544220357649     t=     1009.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16446 E=    -120.539414083490     steps=   84 RMS= 0.72478E-02 Markov E=    -120.544220357649     t=     1009.7
guidesymopt> initial guidesym value for identity orientation=    -19.92134646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24578525    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16153229     iterations=    12 aa     -1.06065        0.337919        -2.07478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09363741     iterations=    11 aa    -0.304871        0.513118       -0.909788E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58971952     iterations=    10 aa      1.52552         2.41929         1.60184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05964490     iterations=     8 aa    -0.761216        0.563436         2.60009    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56662828     iterations=    13 aa     -1.21738        -1.72934        0.380314E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24578525     iterations=    15 aa     0.158860       -0.226041         2.56318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21445152     iterations=     7 aa      1.11546        -1.41461        -1.51290    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16153229     iterations=    10 aa     -1.01038        0.123274E-01    -1.54226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51430427     iterations=    10 aa    -0.990834        -2.91797         1.44173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07904964     iterations=     8 aa    -0.634697        -3.09199        0.245121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56662828     iterations=    20 aa     -2.35243        0.223323        -1.13564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07904964     iterations=    20 aa     -2.53962        -1.67680        0.193499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95693380     iterations=     7 aa     0.763723         1.92355         1.20038    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16153229     iterations=    20 aa     -1.05421        0.257212        -1.95186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58971952     iterations=    16 aa      1.60160        -1.37712       -0.102494E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16153229     iterations=    15 aa     0.781430       -0.991628         2.57018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56662828     iterations=    23 aa     0.918609        0.517654       -0.749348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58971952     iterations=    12 aa     -1.37709        -2.22381        -1.46322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56662828     iterations=    10 aa      1.22328       -0.197797        -1.94396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95951919     iterations=    10 aa     0.266799       -0.396379       -0.560604    
guidesymopt> BEST orientation guidesym value     -21.16153229     for aa     -1.054206210        0.2572115840        -1.951859031     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5394141     RMS=    0.7247810110E-02
guidesymcheck> mean and sd:         0.3794804481        0.2994672743 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3731624693        0.3107965869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5809230413        2.6454085939       -3.2937997645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16447 E=    -120.190269653062     steps=   69 RMS= 0.69793E-02 Markov E=    -120.539414083490     t=     1009.8
guidesymopt> initial guidesym value for identity orientation=    -19.96710395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14573184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50181030     iterations=    14 aa     -1.35119        -2.65137         1.42741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23882730     iterations=    12 aa      1.01127       -0.907636        -2.16319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15564490     iterations=    11 aa     0.692708         1.99676        -1.46561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60942047     iterations=     9 aa    -0.659675        0.771517       -0.207392    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14573184     iterations=     9 aa      1.86367         1.25062       -0.263311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02379166     iterations=    10 aa      1.69640       -0.207224E-01    -1.89146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34841489     iterations=     9 aa      2.59664         1.42408       -0.688839E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23482517     iterations=    13 aa    -0.213259        0.347003         2.95564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50181030     iterations=    20 aa      1.52969         2.31046        -1.34829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60942047     iterations=    15 aa    -0.969667        -2.29308        -1.29769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78902300     iterations=    10 aa     -2.35010        0.395840        -1.20376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50181030     iterations=    11 aa     -2.23459        -1.20899         1.13068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60942047     iterations=    16 aa     -1.15001       -0.285417         1.78905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11687507     iterations=    14 aa     -1.57802       -0.528191E-01   -0.161545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60942047     iterations=     7 aa     0.878323         1.14965        -2.59531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78902300     iterations=     6 aa     -2.33914        0.261054        -1.15171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60942047     iterations=    12 aa    -0.244916        -2.31815        -1.03385    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14573184     iterations=     8 aa     -1.04560        0.122826        -1.74990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78902300     iterations=    10 aa     -1.43024        -1.54283       -0.109447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85094750     iterations=    10 aa     0.453154        -1.36802        -1.33286    
guidesymopt> BEST orientation guidesym value     -21.14573184     for aa     -1.045599660        0.1228263390        -1.749904397     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1902697     RMS=    0.6979332351E-02
guidesymcheck> mean and sd:         0.3949263778        0.3234181263 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.3801140685        1.3801140685       -2.8868624529
      20        1.4233666022        1.4233666022       -3.7001202469
guidesymcheck> suggest replacing atom       20 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16448 E=     -119.7287893571 steps=  121 RMS= 0.57550E-02                               t=     1009.9
guidesymcheck> suggest replacing atom       57 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16449 E=     -120.3446927482 steps=   68 RMS= 0.62235E-02                               t=     1009.9
guidesymcheck> mean and sd:         0.3838099429        0.3083292740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6044039578        2.9845180263       -3.5473440508
guidesymcheck> new minimum improves the energy from     -120.1902697     to     -120.3446927    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16450 E=    -119.146424107138     steps=  173 RMS= 0.47866E-02 Markov E=    -120.344692748168     t=     1010.0
guidesymopt> initial guidesym value for identity orientation=    -20.08143864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34158668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60993665     iterations=     8 aa     -1.04660         2.07670       -0.470674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45995720     iterations=    10 aa    -0.327597         1.63348        0.175840    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.34158668     iterations=    13 aa     0.730127        -1.01410         2.45313    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34158668     iterations=     9 aa      2.36171        0.101968       -0.841987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09595649     iterations=     8 aa      2.62911        0.829877         1.07406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15643834     iterations=    18 aa    -0.171080        -1.23591        -1.06986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45995720     iterations=    13 aa    -0.222535        -1.47305       -0.375430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73237666     iterations=    16 aa     -1.07106        0.113906         1.08907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60993665     iterations=     9 aa     0.506219         2.51490        -1.06225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73237666     iterations=    13 aa     -1.10747       -0.305848E-01     1.32839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03483613     iterations=     8 aa     -2.69489        0.597256        0.904304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13368326     iterations=    11 aa     0.296598         2.91730       -0.215568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60993665     iterations=     9 aa     -2.16813        0.768989        0.319898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73237666     iterations=    15 aa     0.265684E-01     1.15303        -1.60307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35578131     iterations=     8 aa      2.16830         2.08300        0.117638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77827267     iterations=    14 aa     0.574138        0.849179        0.817733E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73237666     iterations=     9 aa     0.258663        -2.23971       -0.858007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73237666     iterations=    12 aa    -0.147895E-01     1.14168        -1.53954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77827267     iterations=    14 aa     -1.46408        0.762704         2.91321    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34158668     iterations=    14 aa     -1.09019        0.337975        -2.08685    
guidesymopt> BEST orientation guidesym value     -21.34158668     for aa    -0.4217351523       -0.8322881851        0.4830829870     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3446927     RMS=    0.4786620872E-02
guidesymcheck> mean and sd:         0.3639384298        0.3250084032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6961746949        1.6961746949       -3.5869551745
guidesymcheck> mean and sd:         0.3588948909        0.3111329015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5121428534        1.8575826053       -2.8919028033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16451 E=    -119.549602004423     steps=  104 RMS= 0.69915E-02 Markov E=    -120.344692748168     t=     1010.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16452 E=    -119.882447872425     steps=  109 RMS= 0.75368E-02 Markov E=    -120.344692748168     t=     1010.2
guidesymopt> initial guidesym value for identity orientation=    -20.05945971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16335046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05431349     iterations=     7 aa     0.407590       -0.130096        -2.56295    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16335046     iterations=    11 aa     0.807387        -1.01644         2.57693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67635163     iterations=    16 aa     -1.10937       -0.595025         2.57811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66672301     iterations=    16 aa      2.10724        0.472054E-01    0.994429    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25484744     iterations=    10 aa     0.668753         1.11847        -1.57254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24385270     iterations=     8 aa      1.77037        0.683380        -1.97899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53298488     iterations=    12 aa      1.08771        0.531429         2.49953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46373090     iterations=     9 aa     0.679819       -0.473274        0.124317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66672301     iterations=    21 aa     0.662047        -1.90290       -0.617920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24385270     iterations=    18 aa     -2.30716        -1.06443         2.59685    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16335046     iterations=    12 aa      2.40242       -0.621677        -1.08395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31539609     iterations=    12 aa    -0.397853         1.59181        0.767497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86788278     iterations=    10 aa    -0.397303        -2.09948        0.601497    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16335046     iterations=    10 aa      2.32418        -1.17771        -1.24581    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16335046     iterations=    19 aa    -0.281321       -0.913760        0.847264    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16335046     iterations=    14 aa    -0.586507         2.37581         1.02556    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16335046     iterations=    20 aa    -0.971057         1.13530        -2.97931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12367443     iterations=     8 aa    -0.825897E-01    0.578694        -1.99177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39992671     iterations=     5 aa    -0.238280        -1.34896       -0.302780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53298488     iterations=     8 aa     0.997311       -0.523203E-01     1.59786    
guidesymopt> BEST orientation guidesym value     -21.16335046     for aa      2.324179192        -1.177705827        -1.245812357     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8824479     RMS=    0.7536803268E-02
guidesymcheck> mean and sd:         0.3992776618        0.3169809703 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4069135441        0.3281111801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5164855921        2.2584299760       -3.4606701580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16453 E=    -120.536585671827     steps=  106 RMS= 0.77553E-02 Markov E=    -119.882447872425     t=     1010.3
guidesymopt> initial guidesym value for identity orientation=    -20.34435215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10154576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01684202     iterations=    12 aa    -0.417996        -1.68995       -0.532129E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10154576     iterations=     9 aa     0.615743         2.17078        0.563339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20133715     iterations=    10 aa    -0.461768        -1.43047       -0.213420    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10154576     iterations=    14 aa      2.09629        0.784315       -0.471850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33332601     iterations=     5 aa     -1.64431         1.16360        0.844516E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46831634     iterations=    12 aa    -0.336198        -1.00845        -1.77649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40902246     iterations=     7 aa     0.289675       -0.813571        -1.01835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29645775     iterations=    11 aa     -2.79675         1.18326       -0.420198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19698902     iterations=     6 aa     0.496356E-01    -1.45663        -2.75541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18408060     iterations=     9 aa    -0.871592        -1.74784        -1.35137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79460431     iterations=    12 aa     -1.78290        -1.16174       -0.312009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21174568     iterations=     9 aa    -0.753600         1.77718        0.814890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76383212     iterations=    13 aa     0.854593        -1.83428       -0.586763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49622740     iterations=    10 aa      1.54118        -1.65199        0.409081E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30206692     iterations=    11 aa    -0.986598       -0.488941         1.47081    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10154576     iterations=    10 aa    -0.561312       -0.763662        0.283526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76383212     iterations=    16 aa     -1.08151        0.469698        0.476680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23435264     iterations=     8 aa     0.336909         1.34217       -0.647084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13581856     iterations=     7 aa     -2.34418        -1.75386        0.514212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79460431     iterations=     8 aa     0.191157         1.06243         1.00266    
guidesymopt> BEST orientation guidesym value     -21.10154576     for aa    -0.5613124927       -0.7636621222        0.2835256985     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5365857     RMS=    0.7755295262E-02
guidesymcheck> mean and sd:         0.3819203499        0.3127520813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3773668216        1.3773668216       -3.3969881012
      20        1.6639126356        1.6639126356       -3.6319424363
guidesymcheck> suggest replacing atom       20 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16454 E=     -119.8186438286 steps=   76 RMS= 0.68712E-02                               t=     1010.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16455 E=     -119.6599464179 steps=   54 RMS= 0.48774E-02                               t=     1010.4
guidesymcheck> mean and sd:         0.3699933747        0.2528457003 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16456 E=    -119.992807290366     steps=  168 RMS= 0.79403E-02 Markov E=    -120.536585671827     t=     1010.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16457 E=    -120.909696738266     steps=   93 RMS= 0.73100E-02 Markov E=    -120.536585671827     t=     1010.5
guidesymopt> initial guidesym value for identity orientation=    -20.00565455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92005679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.62651418     iterations=     9 aa      1.58223        0.749391E-01    -2.40608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53571986     iterations=     9 aa      1.91339       -0.590520        0.539494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96439845     iterations=    11 aa     -2.05476       -0.656661        0.318083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20972958     iterations=    15 aa     -1.07416         1.48713        -1.52196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38172496     iterations=    16 aa     -2.34963        -1.25369         1.33338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12352275     iterations=    10 aa     0.116035         1.03225        -1.20269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92516313     iterations=    14 aa    -0.394381        0.498415         2.24792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12352275     iterations=     9 aa     0.832373        0.946010        -2.27980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96439845     iterations=    12 aa     0.952647        0.358316        0.590878    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92005679     iterations=    10 aa     -1.07388       -0.423840E-02    -1.50598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38172496     iterations=    20 aa      1.10683        0.140806         1.87532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13136736     iterations=     7 aa    -0.698856        -1.04655       -0.604443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00739305     iterations=     8 aa      1.21710         1.08647        -1.57690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25273969     iterations=     8 aa     -2.28752        0.922828E-01   -0.978727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92516313     iterations=    16 aa    -0.594323        -2.57938        0.174680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11995060     iterations=    14 aa     -1.94410         1.11403        -1.40894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92516313     iterations=    14 aa      2.99816       -0.917569        0.796380    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92005679     iterations=    21 aa      1.65787         1.41673       -0.137356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15915935     iterations=    11 aa     0.129206       -0.132628        0.365577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92516313     iterations=     9 aa    -0.789038        -2.52059        0.123056    
guidesymopt> BEST orientation guidesym value     -20.92005679     for aa      1.657869193         1.416730723       -0.1373557435     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9096967     RMS=    0.7310041000E-02
guidesymcheck> mean and sd:         0.4009902407        0.3482027302 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3904657778        0.3665605379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9940954686        3.4361633509       -2.7813713273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16458 E=    -120.302478373722     steps=   87 RMS= 0.65419E-02 Markov E=    -120.909696738266     t=     1010.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16459 E=    -120.059909663879     steps=   51 RMS= 0.79731E-02 Markov E=    -120.909696738266     t=     1010.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16460 E=    -120.695661985695     steps=   78 RMS= 0.78286E-02 Markov E=    -120.909696738266     t=     1010.7
guidesymopt> initial guidesym value for identity orientation=    -20.14508771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96263707    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37583440     iterations=    13 aa     0.635591E-01   -0.175948       -0.741678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39914148     iterations=     7 aa    -0.642805         1.03525       -0.596174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37583440     iterations=     7 aa     0.647287E-01   -0.175349       -0.727772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10225172     iterations=    14 aa     -1.75761        0.852955         1.49640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61595775     iterations=    16 aa     0.599094         2.29797        -1.01541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37583440     iterations=    13 aa     0.221831        0.127421         2.73701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30837508     iterations=    12 aa     0.814709        0.830938        0.129035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97953352     iterations=     8 aa     -1.51727        -1.57181         2.02653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57258062     iterations=    17 aa      1.29484         1.15011         2.61067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19605255     iterations=    12 aa    -0.457142        -1.41391       -0.197970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31504703     iterations=    12 aa     0.478593        0.905314        0.456240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32505748     iterations=    12 aa    -0.302866        -2.39207        -1.06381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37583440     iterations=     9 aa     0.198755       -0.239230E-01     1.46053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37583440     iterations=    10 aa     0.204468       -0.780820E-02     1.62318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00110045     iterations=     9 aa     0.398963        0.996059         2.08113    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96263707     iterations=    10 aa      2.00971        0.918341       -0.430991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37583440     iterations=     9 aa    -0.204334       -0.192036        -3.05739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09439657     iterations=     9 aa     -1.54484         1.51613        -1.47328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34970916     iterations=    16 aa     0.871955        0.888127        -2.79291    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96263707     iterations=    15 aa     -1.04253       -0.963074E-01    -1.31513    
guidesymopt> BEST orientation guidesym value     -20.96263707     for aa    -0.9694503113       -0.2784065012       -0.9743932885     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6956620     RMS=    0.7828581828E-02
guidesymcheck> mean and sd:         0.4042780777        0.3612328792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9284015671        1.9284015671       -2.8725047601
guidesymcheck> mean and sd:         0.4356996761        0.3977397212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7854773621        3.7138789293       -2.8725047601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16461 E=    -119.487252266116     steps=   94 RMS= 0.61990E-02 Markov E=    -120.695661985695     t=     1010.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16462 E=    -120.877806060759     steps=  127 RMS= 0.67362E-02 Markov E=    -120.695661985695     t=     1010.8
guidesymopt> initial guidesym value for identity orientation=    -20.14180268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54511147    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55585493     iterations=    16 aa     -1.08385        -2.34358        -1.14406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47581997     iterations=    11 aa      1.32636       -0.575284        -1.65605    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55585493     iterations=    33 aa    -0.587101        0.668123       -0.754100E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13640385     iterations=    10 aa      1.61216       -0.389221         1.34148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55197077     iterations=    17 aa      1.49377        -1.59273       -0.173562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09791942     iterations=     8 aa    -0.627858         2.78015        0.503081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09791942     iterations=     8 aa     0.430390       -0.461015         2.89403    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64573904     iterations=    23 aa     0.739481       -0.945928       -0.137049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06922435     iterations=    10 aa     0.275254        -1.06775        -1.80961    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02577932     iterations=    13 aa     0.863672        -1.05065         2.66540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64573904     iterations=    21 aa     0.851228         2.09051        -1.39487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54511147     iterations=     6 aa     0.166562         1.08229        -1.23158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54511147     iterations=    13 aa      1.71654        -1.30823        0.461715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55197077     iterations=    15 aa      2.27731       -0.170006E-01    0.727275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55130343     iterations=    16 aa     0.557294        0.877742        0.410317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64573904     iterations=    32 aa     -1.92948        -1.70955         1.76257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55130343     iterations=    11 aa      1.13084        0.150721E-01    -1.38300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55197077     iterations=    19 aa    -0.682450        0.682882       -0.222834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55130343     iterations=    13 aa     0.901351        0.522618       -0.461741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18698584     iterations=    12 aa     -1.36976        -1.47229        0.844743    
guidesymopt> BEST orientation guidesym value     -21.02577932     for aa     0.8636721535        -1.050652257         2.665400566     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8778061     RMS=    0.6736240095E-02
guidesymcheck> mean and sd:         0.4104986282        0.3561925523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6953466374        1.6953466374       -3.0707807326
guidesymcheck> mean and sd:         0.4054375250        0.3408894731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6624386736        3.3577853110       -3.0707807326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16463 E=    -119.899085252476     steps=   78 RMS= 0.67636E-02 Markov E=    -120.877806060759     t=     1010.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16464 E=    -120.223533577095     steps=   66 RMS= 0.75574E-02 Markov E=    -120.877806060759     t=     1010.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16465 E=    -120.897703494393     steps=   70 RMS= 0.73341E-02 Markov E=    -120.877806060759     t=     1011.0
guidesymopt> initial guidesym value for identity orientation=    -20.27037802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41765544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01833606     iterations=    13 aa     0.385232        -1.08177         2.03990    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53612447     iterations=     9 aa    -0.976213       -0.471093E-01     1.51883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40163602     iterations=    14 aa     0.548997E-01   -0.114490        -1.03703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21902597     iterations=     8 aa     0.436046        -1.45185        0.862603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06421763     iterations=    19 aa    -0.667895         1.26722        0.697416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53612447     iterations=    21 aa     0.295033E-01    0.980629        -1.54456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22739788     iterations=     9 aa      2.24724         1.66320       -0.990506E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56320995     iterations=    20 aa      2.08730         1.54677         1.30975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56320995     iterations=    24 aa    -0.981751        0.181056        0.914345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48941043     iterations=    15 aa     0.523510       -0.746358       -0.152354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06421763     iterations=     6 aa     -1.82118        0.260714         2.14569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21902597     iterations=    18 aa      1.46652        -1.03012         1.87263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57938071     iterations=    20 aa     -1.21043        -1.18214        -2.57126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04520378     iterations=    12 aa     0.918113E-01     2.57019        -1.26708    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01833606     iterations=    12 aa     0.306977        -1.07874         1.92546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48941043     iterations=    32 aa     0.786258       -0.488459        0.596967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57938071     iterations=     9 aa      1.09873       -0.472902        0.756455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04520378     iterations=    10 aa     -1.46055         1.71344       -0.583726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50311884     iterations=    12 aa      1.22867        -2.21092         1.40052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93930593     iterations=    16 aa     0.573940         2.97873        -1.51979    
guidesymopt> BEST orientation guidesym value     -21.01833606     for aa     0.3852319224        -1.081765770         2.039895516     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8977035     RMS=    0.7334055618E-02
guidesymcheck> mean and sd:         0.4098319129        0.3702434544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9190652528        1.9190652528       -3.1938668005
guidesymcheck> mean and sd:         0.4172306723        0.3696532151 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8419135212        3.7609787740       -3.1938668005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16466 E=    -119.692427939325     steps=  119 RMS= 0.62339E-02 Markov E=    -120.897703494393     t=     1011.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16467 E=    -119.180717066396     steps=  117 RMS= 0.64661E-02 Markov E=    -120.897703494393     t=     1011.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16468 E=    -120.580581407149     steps=  102 RMS= 0.54287E-02 Markov E=    -120.897703494393     t=     1011.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16469 E=    -120.918547623621     steps=  138 RMS= 0.51630E-02 Markov E=    -120.897703494393     t=     1011.3
guidesymopt> initial guidesym value for identity orientation=    -19.78953541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41664833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36442950     iterations=    22 aa     -1.92554        0.790167        0.426601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20678932     iterations=     8 aa     -1.81874         1.43988        -1.48672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79087686     iterations=    20 aa    -0.566100E-01    0.159326       -0.757475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80920007     iterations=    10 aa      2.38474         1.51982       -0.235716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97409209     iterations=    17 aa     0.323957E-01    0.107845         1.82327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95345713     iterations=     9 aa     0.119654        0.751301E-01     2.10129    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41664833     iterations=     9 aa     0.865681        -2.10570       -0.557463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77788392     iterations=     9 aa     -2.74640        0.153040       -0.747333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95345713     iterations=    18 aa      2.75148        -1.74450        0.140057E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36442950     iterations=    10 aa     0.472102        -1.00970       -0.714772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76440059     iterations=     7 aa     -1.41483        -1.36573        -1.39728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36442950     iterations=    12 aa     0.676034       -0.858261       -0.302859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93525442     iterations=     9 aa     0.323799         1.75636        -2.25106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86019318     iterations=     7 aa     -1.54104        -2.57704        0.554714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93525442     iterations=     9 aa     0.963512         2.22169         1.89042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36442950     iterations=    20 aa      1.05735       -0.357445        0.734301    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.41664833     iterations=    18 aa    -0.771099        0.511507        0.150710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72076750     iterations=    12 aa    -0.427772         1.48064       -0.141633E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80920007     iterations=    25 aa     -1.42571         2.55690        0.434768    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68257178     iterations=    10 aa      2.37053       -0.223248       -0.931616    
guidesymopt> BEST orientation guidesym value     -20.68257178     for aa      2.370528236       -0.2232480735       -0.9316162252     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9185476     RMS=    0.5163023619E-02
guidesymcheck> mean and sd:         0.4383171846        0.3990813311 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6991853186        1.6991853186       -3.6327564533
guidesymcheck> mean and sd:         0.4196039022        0.3702896396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7971778733        3.2804330011       -3.0886975379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16470 E=    -120.665400639547     steps=  158 RMS= 0.77842E-02 Markov E=    -120.918547623621     t=     1011.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16471 E=    -119.214823336030     steps=  115 RMS= 0.73889E-02 Markov E=    -120.918547623621     t=     1011.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16472 E=    -118.814577126943     steps=   93 RMS= 0.59888E-02 Markov E=    -120.918547623621     t=     1011.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16473 E=    -120.192470007243     steps=   68 RMS= 0.67101E-02 Markov E=    -120.918547623621     t=     1011.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16474 E=    -119.980784763771     steps=   66 RMS= 0.76655E-02 Markov E=    -120.918547623621     t=     1011.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16475 E=    -119.997471035552     steps=  150 RMS= 0.76437E-02 Markov E=    -120.918547623621     t=     1011.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16476 E=    -120.989675370515     steps=   87 RMS= 0.73423E-02 Markov E=    -120.918547623621     t=     1011.8
guidesymopt> initial guidesym value for identity orientation=    -20.25861346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00525151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38158462     iterations=     7 aa     -1.04217        0.472163        0.428650    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65463802     iterations=     8 aa      2.29870        0.754967         1.01394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01002342     iterations=     9 aa     -1.57433       -0.378213        0.628395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35005454     iterations=    12 aa      1.15020       -0.686889E-01     1.65421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12844715     iterations=     5 aa     -2.13251       -0.823559       -0.611010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65463802     iterations=     9 aa      2.09964       -0.732732        0.351778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65463802     iterations=    11 aa     -1.65587        -2.24256        -1.41636    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00525151     iterations=    16 aa     0.331541E-01     2.27906        0.820635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26744658     iterations=     9 aa     0.992374        0.234170E-01     1.65003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65463802     iterations=    12 aa      2.30081        0.738169         1.00780    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00525151     iterations=     8 aa      1.01894         1.91590        0.299183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08398841     iterations=    11 aa     0.550396E-01   -0.267607        0.173344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12844715     iterations=    11 aa      1.08915       -0.813056E-01    -1.84592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45505982     iterations=    11 aa     0.971236       -0.672018        0.416948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34053056     iterations=    19 aa     0.949282E-01    0.140122        -2.41189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38158462     iterations=    10 aa     -1.40436        -2.15527        -1.63170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26744658     iterations=    10 aa     -1.82069         1.36987        0.232259    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00525151     iterations=    15 aa     0.228615E-01    -1.08323         1.40125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94377365     iterations=    10 aa    -0.869296        -1.75870        -1.38086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65463802     iterations=    12 aa    -0.161156E-01     1.07139        -1.65625    
guidesymopt> BEST orientation guidesym value     -21.00525151     for aa      1.018935845         1.915897923        0.2991830908     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9896754     RMS=    0.7342346795E-02
guidesymcheck> mean and sd:         0.3923595566        0.2938853071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3875299849        0.2980865006 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16477 E=    -120.990349793774     steps=   68 RMS= 0.60470E-02 Markov E=    -120.989675370515     t=     1011.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16478 E=    -119.645998836802     steps=  108 RMS= 0.67251E-02 Markov E=    -120.990349793774     t=     1011.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16479 E=    -120.452435272843     steps=   75 RMS= 0.70394E-02 Markov E=    -120.990349793774     t=     1011.9
guidesymopt> initial guidesym value for identity orientation=    -20.11058713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06311183    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35177252     iterations=    11 aa     -1.01742        -2.05898        0.469518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14826233     iterations=    23 aa      1.09661         2.69515       -0.556289E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70214326     iterations=    15 aa      2.22348       -0.588856        0.465076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20013848     iterations=     9 aa     0.498907         1.89172         1.79486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70214326     iterations=    16 aa    -0.872449        0.255607        0.773866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23825469     iterations=    11 aa     0.240252E-02    0.122603       -0.904238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18474033     iterations=    22 aa     0.827397         1.60754        -1.44910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47452316     iterations=    12 aa     -1.24135       -0.977311        -2.76109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19154006     iterations=    22 aa      1.78350        0.884014        -1.67204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20013848     iterations=     8 aa    -0.188331        -2.01859         2.03823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03625458     iterations=    10 aa    -0.599153         1.80028        0.958585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14524464     iterations=     8 aa      1.07825        0.346822       -0.832062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59839641     iterations=    10 aa     0.729088         2.33467        0.549027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47452316     iterations=     6 aa    -0.210665        -1.15165        -1.56513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47452316     iterations=    14 aa     -1.04710         1.83067       -0.204313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35177252     iterations=     9 aa    -0.490460         1.08473         2.42658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18474033     iterations=     9 aa     0.222336        -1.55818       -0.541962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47452316     iterations=     8 aa    -0.249219        -1.15476        -1.62058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35177252     iterations=     7 aa     0.959814       -0.264883E-01    -1.29242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47452316     iterations=     9 aa      1.98090         1.81096        -1.53337    
guidesymopt> BEST orientation guidesym value     -21.06311183     for aa      1.029846162        -1.026391651         2.656189137     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4524353     RMS=    0.7039403883E-02
guidesymcheck> mean and sd:         0.4015074443        0.2998715823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3620190063        1.3620190063       -3.5608107319
guidesymcheck> mean and sd:         0.4106200936        0.3064761871 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16480 E=    -119.718746035061     steps=   73 RMS= 0.55251E-02 Markov E=    -120.452435272843     t=     1012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16481 E=    -120.452878107704     steps=   51 RMS= 0.64509E-02 Markov E=    -120.452435272843     t=     1012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16482 E=    -121.186865549254     steps=   79 RMS= 0.54998E-02 Markov E=    -120.452878107704     t=     1012.1
guidesymopt> initial guidesym value for identity orientation=    -20.45826119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87619137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52503279     iterations=    13 aa    -0.739650         2.79520        0.379956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56803463     iterations=    16 aa    -0.329485         2.29434       -0.552645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58066383     iterations=     9 aa     0.937033       -0.121228E-01    -1.22079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45262810     iterations=    11 aa      1.22146        -1.28766        -2.70475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52503279     iterations=    20 aa     -2.77357         1.45858        0.541923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41797091     iterations=     7 aa    -0.914224       -0.767146E-01     1.89692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41797091     iterations=    15 aa     0.638505        0.816879        -2.45064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67531320     iterations=    11 aa    -0.248012         2.54516        0.932081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67531320     iterations=     9 aa     -1.04292         2.50623         1.12631    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87619137     iterations=    16 aa     -2.78329         1.28531         1.60885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52503279     iterations=    10 aa      2.92592       -0.117040       -0.432589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40123325     iterations=    13 aa     0.319465        -1.61210         1.68741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15929203     iterations=     8 aa    -0.262950        0.398897        0.955361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56803463     iterations=    15 aa      1.05997        0.227797         2.05101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64486115     iterations=    12 aa     0.960138        -2.05818       -0.496971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27746122     iterations=    12 aa      1.94540       -0.339768        -1.97498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18615016     iterations=     8 aa    -0.263984         2.55111        -1.58428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27581516     iterations=    19 aa     0.508986        0.226312        -1.39088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13156842     iterations=     7 aa     0.904223         1.54136        -1.32838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14012670     iterations=    11 aa    -0.821364E-01   -0.542609         2.02450    
guidesymopt> BEST orientation guidesym value     -20.87619137     for aa     -2.783287968         1.285309378         1.608846561     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1868655     RMS=    0.5499793054E-02
guidesymcheck> mean and sd:         0.4337349418        0.3129461813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4621998314        1.4621998314       -3.7846277189
guidesymcheck> mean and sd:         0.4074450273        0.2706420533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5203977603        1.5880366408       -3.6654041243
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16483 E=    -120.269402852496     steps=  124 RMS= 0.63381E-02 Markov E=    -121.186865549254     t=     1012.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16484 E=    -120.916293057391     steps=   77 RMS= 0.62606E-02 Markov E=    -121.186865549254     t=     1012.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16485 E=    -121.206514381432     steps=   81 RMS= 0.67282E-02 Markov E=    -121.186865549254     t=     1012.3
guidesymopt> initial guidesym value for identity orientation=    -20.52909488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96607346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48380477     iterations=     8 aa    -0.330199E-02   -0.246675        0.270108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41578807     iterations=    17 aa      1.38897        -1.13181       -0.826893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75611857     iterations=    18 aa    -0.477091         2.25570       -0.507168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37375778     iterations=    13 aa     -1.13376        -1.44479        -1.03427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65191116     iterations=     6 aa     0.908962        0.645452E-02    -1.25515    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98101713     iterations=    12 aa     0.959221         1.83006        0.199186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63881555     iterations=    13 aa      2.64094        -1.68510        0.444951    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37375778     iterations=    13 aa     -1.98065       -0.745165        -1.73522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63881555     iterations=    11 aa     0.281803        0.101102        -1.14830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63881555     iterations=     9 aa     0.259928E-01    0.297260         1.11401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43736948     iterations=    14 aa    -0.485147       -0.491828       -0.936940    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98101713     iterations=    12 aa    -0.635983         2.17537         1.08949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17796194     iterations=    11 aa     0.791062       -0.964913        -1.25287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65191116     iterations=     7 aa     -1.28697        -1.92559        0.312025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14309576     iterations=    10 aa     0.655535         1.81758       -0.941109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65191116     iterations=    13 aa     0.737838        0.420252       -0.300317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63881555     iterations=     7 aa     0.509991        -2.88878        0.306430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75611857     iterations=    10 aa    -0.323092       -0.993890        -1.85453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96607346     iterations=    17 aa     -1.06724        0.855676        -2.50628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74483938     iterations=    13 aa     0.870215        -2.23442       -0.541532    
guidesymopt> BEST orientation guidesym value     -20.98101713     for aa    -0.6359827267         2.175373948         1.089486120     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2065144     RMS=    0.6728211634E-02
guidesymcheck> mean and sd:         0.4362235751        0.3344612297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6967432561        1.6967432561       -3.5791373244
guidesymcheck> mean and sd:         0.4227787308        0.2998654504 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16486 E=    -121.027976428737     steps=   71 RMS= 0.64061E-02 Markov E=    -121.206514381432     t=     1012.4
guidesymopt> initial guidesym value for identity orientation=    -20.34709896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05058574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45382363     iterations=    14 aa      3.00126       -0.172513       -0.359901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91840850     iterations=    11 aa     0.985328       -0.972222E-01     1.45336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16753417     iterations=     5 aa     0.367265         1.86399       -0.709824    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05058574     iterations=    18 aa     0.153277         2.13628        0.728912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66846599     iterations=    12 aa     0.765186        -2.17412       -0.565725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73044203     iterations=    17 aa     0.545506        0.659553        0.470383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66846599     iterations=    20 aa    -0.231203        -2.44365       -0.975412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11806988     iterations=     9 aa     0.599350        -2.10918        0.334932E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91840850     iterations=    12 aa    -0.601283       -0.984474        -2.26386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91840850     iterations=     8 aa    -0.164381       -0.994574        -1.57588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66846599     iterations=    15 aa     0.492456         1.08251        -2.37014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33180088     iterations=    13 aa     -1.96580        -2.16835        0.131623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73044203     iterations=    10 aa     -1.70962        -1.53321        0.105238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73044203     iterations=    15 aa     0.662071        -1.24217        -3.09046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41420309     iterations=    11 aa     -2.50681        -1.16498       -0.390424    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05058574     iterations=    16 aa     0.578102        -1.19064         1.98250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91840850     iterations=    11 aa    -0.276204         2.30025       -0.600239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66846599     iterations=    13 aa     0.785578E-01     1.03745        -1.74728    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05058574     iterations=    13 aa     -1.12973       -0.267663        -1.19105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45382363     iterations=     9 aa    -0.326722E-01   -0.268594        0.762712    
guidesymopt> BEST orientation guidesym value     -21.05058574     for aa     0.5781022287        -1.190641218         1.982504936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0279764     RMS=    0.6406148170E-02
guidesymcheck> mean and sd:         0.4010665076        0.2710039126 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4224498785        0.3048616359 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16487 E=    -120.201255721134     steps=   90 RMS= 0.66415E-02 Markov E=    -121.027976428737     t=     1012.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16488 E=    -119.976716152719     steps=   98 RMS= 0.77153E-02 Markov E=    -121.027976428737     t=     1012.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16489 E=    -119.407545115418     steps=  152 RMS= 0.54887E-02 Markov E=    -121.027976428737     t=     1012.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16490 E=    -120.735317175447     steps=   53 RMS= 0.64640E-02 Markov E=    -121.027976428737     t=     1012.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16491 E=    -120.304252205819     steps=  131 RMS= 0.74169E-02 Markov E=    -121.027976428737     t=     1012.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16492 E=    -120.801760444945     steps=  105 RMS= 0.73427E-02 Markov E=    -121.027976428737     t=     1012.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16493 E=    -121.423503076887     steps=  108 RMS= 0.70797E-02 Markov E=    -121.027976428737     t=     1012.8
guidesymopt> initial guidesym value for identity orientation=    -20.45307019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38793642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31512068     iterations=    10 aa     -2.25988        0.774197E-01     1.57952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53143848     iterations=    14 aa     -1.69780       -0.929044        -1.57208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88827388     iterations=    15 aa     0.963746       -0.744174        -2.64069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91475565     iterations=    15 aa    -0.861087        0.113753        0.799815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88827388     iterations=    11 aa     -2.18075       -0.805128       -0.444149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91475565     iterations=    19 aa      2.32180        0.896681        0.892860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91475565     iterations=    10 aa      2.06541        -1.01207        0.104936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56785098     iterations=    13 aa    -0.514938E-01   -0.224180       -0.511559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56204508     iterations=    18 aa      3.36033       -0.788559        0.461598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91475565     iterations=    28 aa     0.898049E-01    -2.50977       -0.934649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21957290     iterations=    15 aa      1.01615         2.32497        -1.04176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21957290     iterations=    14 aa     0.355072       -0.804707       -0.475821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21957290     iterations=    16 aa     0.180165         2.38830       -0.755283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48723427     iterations=    19 aa    -0.275810        0.407604        0.880732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91475565     iterations=     8 aa      1.81877         2.06163         1.21714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21957290     iterations=    14 aa     -2.46717       -0.932384         1.16864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21957290     iterations=    11 aa      1.04026        0.210015         2.03387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91475565     iterations=     9 aa    -0.671691        0.512684       -0.177637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48723427     iterations=    12 aa     -2.65242        -1.23998       -0.680379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46755272     iterations=    16 aa      1.65534        0.525619        0.573634    
guidesymopt> BEST orientation guidesym value     -21.38793642     for aa     -1.287107483        0.6286869084        -2.362984440     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.4235031     RMS=    0.7079697980E-02
guidesymcheck> mean and sd:         0.3884075615        0.2908332602 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4018983892        0.3278363490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4242386036        1.7582911529       -3.5102660707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16494 E=    -120.017587137133     steps=   85 RMS= 0.64705E-02 Markov E=    -121.423503076887     t=     1012.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16495 E=    -119.925833799902     steps=  232 RMS= 0.77299E-02 Markov E=    -121.423503076887     t=     1013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16496 E=    -120.656518678452     steps=  107 RMS= 0.61914E-02 Markov E=    -121.423503076887     t=     1013.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16497 E=    -119.803279389597     steps=   68 RMS= 0.65363E-02 Markov E=    -121.423503076887     t=     1013.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16498 E=    -120.646868456070     steps=  116 RMS= 0.71455E-02 Markov E=    -121.423503076887     t=     1013.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16499 E=    -121.424320324498     steps=   63 RMS= 0.53344E-02 Markov E=    -121.423503076887     t=     1013.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16500 E=    -121.141537330772     steps=   70 RMS= 0.75765E-02 Markov E=    -121.424320324498     t=     1013.3
guidesymopt> initial guidesym value for identity orientation=    -20.20174866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76305929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48914319     iterations=    11 aa      1.84087       -0.720356         1.73257    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08571038     iterations=    17 aa    -0.682892       -0.836095       -0.201940E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71254709     iterations=    12 aa      2.19480       -0.455361        0.581419    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11198677     iterations=     9 aa     -1.48221         1.20659        0.836789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71254709     iterations=    14 aa     0.657530         1.13331        -2.46188    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08571038     iterations=     9 aa     -1.03653       -0.430774       -0.903596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15454681     iterations=     8 aa     0.769652        0.420114        -1.80559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76305929     iterations=    20 aa      1.06320        0.587054E-01     1.57189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49350466     iterations=     7 aa    -0.154223       -0.171514        -1.24379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46174740     iterations=    14 aa     0.184222        0.522384         1.47010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42017157     iterations=    14 aa     -1.01308        -1.32335         1.57912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31050936     iterations=     7 aa    -0.824425        -2.54109       -0.281896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31050936     iterations=    10 aa     0.156591        0.491153       -0.822442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40400073     iterations=     7 aa      1.92464       -0.301179        -1.75298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69359437     iterations=    13 aa     0.545158       -0.749614        0.183019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01700101     iterations=    13 aa     -1.94610        -1.21092       -0.229250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15679673     iterations=     7 aa      1.92461        0.199182       -0.342454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01700101     iterations=     9 aa     0.461352        0.734729        0.437964    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08571038     iterations=    12 aa      2.30534       -0.414715        -1.23440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01700101     iterations=    22 aa     0.975346        -2.40812         1.10150    
guidesymopt> BEST orientation guidesym value     -21.08571038     for aa     -1.036531440       -0.4307741071       -0.9035958353     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1415373     RMS=    0.7576523949E-02
guidesymcheck> mean and sd:         0.4039304758        0.2885823537 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4382608874        0.3742246347 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.6507789887        2.0272410034       -2.9818861107
      13        1.7985174401        2.6619936217       -3.9002457921
guidesymcheck> suggest replacing atom       13 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16501 E=     -120.6184186900 steps=  112 RMS= 0.79890E-02                               t=     1013.4
guidesymcheck> suggest replacing atom       34 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16502 E=     -121.0370762594 steps=   67 RMS= 0.62820E-02                               t=     1013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16503 E=    -121.038244432080     steps=   54 RMS= 0.64717E-02 Markov E=    -121.141537330772     t=     1013.5
guidesymopt> initial guidesym value for identity orientation=    -20.34554766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66360900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21515729     iterations=     7 aa      2.23394        -1.19992        -1.37463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33077096     iterations=    12 aa     -2.09538       -0.259324        0.504894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61464431     iterations=    14 aa     0.788304         2.38905        0.328837    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21515729     iterations=    12 aa     0.539047         2.10964        0.594566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86005728     iterations=    11 aa     0.477004       -0.833629       -0.494998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86005728     iterations=    13 aa     -2.36398       -0.632962         1.08786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60741096     iterations=    12 aa    -0.153279       -0.140463        -1.83550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62301271     iterations=    19 aa      2.08083         1.35066        0.876521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33072768     iterations=     9 aa     0.832793       -0.322885       -0.364431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86005728     iterations=    14 aa    -0.214601        -1.08791        -1.79455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73492527     iterations=     8 aa    -0.649034        0.789457       -0.331103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56352847     iterations=    15 aa     -1.53004        -2.59875       -0.988575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46364382     iterations=    12 aa     0.403123        0.930133E-01    0.320498    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21515729     iterations=     9 aa    -0.717040       -0.730473       -0.333104E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46803485     iterations=     8 aa     -2.90092       -0.605125       -0.864437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31826838     iterations=    10 aa      1.15217         1.12968        -1.83261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86005728     iterations=    11 aa    -0.245097        -1.09127        -1.84102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23920626     iterations=    12 aa      2.43317         1.61880        0.186636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66360900     iterations=     9 aa      1.44834         1.05694         1.05595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86005728     iterations=    10 aa     -1.92490         1.08246        0.303525    
guidesymopt> BEST orientation guidesym value     -21.21515729     for aa      2.233944413        -1.199922131        -1.374628158     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0382444     RMS=    0.6471665315E-02
guidesymcheck> mean and sd:         0.3937208664        0.2716741966 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3912997560        0.2803318690 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.2608701174        1.5446892515       -3.4385712836
      34        1.4135408124        1.8764414809       -3.1701592449
guidesymcheck> suggest replacing atom       34 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16504 E=     -120.9727328185 steps=   90 RMS= 0.54218E-02                               t=     1013.5
guidesymcheck> suggest replacing atom        3 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16505 E=     -120.1433901732 steps=   80 RMS= 0.79445E-02                               t=     1013.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16506 E=    -119.853669591770     steps=   78 RMS= 0.57900E-02 Markov E=    -121.038244432080     t=     1013.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16507 E=    -119.285219097861     steps=  128 RMS= 0.71150E-02 Markov E=    -121.038244432080     t=     1013.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16508 E=    -120.314677461772     steps=  134 RMS= 0.67315E-02 Markov E=    -121.038244432080     t=     1013.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16509 E=    -120.094226496831     steps=  101 RMS= 0.72588E-02 Markov E=    -121.038244432080     t=     1013.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16510 E=    -119.932764401665     steps=   78 RMS= 0.79449E-02 Markov E=    -121.038244432080     t=     1013.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16511 E=    -119.267237053216     steps=  118 RMS= 0.74397E-02 Markov E=    -121.038244432080     t=     1014.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16512 E=    -120.849046833904     steps=   66 RMS= 0.70824E-02 Markov E=    -121.038244432080     t=     1014.0
guidesymopt> initial guidesym value for identity orientation=    -20.20209110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34309691    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95790432     iterations=     8 aa     -1.10543       -0.101036        -1.42067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12347516     iterations=     9 aa      1.54148        0.812497       -0.851305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71538616     iterations=     6 aa    -0.467498        0.880957       -0.729158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59979543     iterations=    21 aa     0.693435        0.791553       -0.426417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37714350     iterations=     7 aa      2.38890        0.858696       -0.237582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21693443     iterations=    12 aa     -1.01591       -0.505604        -2.55204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70419912     iterations=    16 aa      1.07382       -0.525467E-01     1.24714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34309691     iterations=    10 aa      2.00425         1.09958        0.954367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08773323     iterations=     9 aa     -1.63067        0.831312        0.929141E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55403287     iterations=     7 aa      2.08637       -0.323768         2.01531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33739960     iterations=     6 aa    -0.135035         1.43880        -1.45229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70419912     iterations=    10 aa    -0.496275         2.17338       -0.698914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54475001     iterations=    10 aa    -0.840965        0.898503        -2.44547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73147986     iterations=     8 aa    -0.106550         1.04734         1.68181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14721910     iterations=     9 aa    -0.453207         2.25963        -1.43784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30197087     iterations=     9 aa    -0.144051       -0.372992E-01    -2.19891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21693443     iterations=    15 aa    -0.738673       -0.680227        -2.04754    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95790432     iterations=    13 aa     -1.20685        0.573101        -2.34597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73147986     iterations=    13 aa     0.782992        0.494424       -0.361632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42865535     iterations=    16 aa     -1.45291        0.273666       -0.218169    
guidesymopt> BEST orientation guidesym value     -20.95790432     for aa     -1.105425212       -0.1010360118        -1.420672442     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8490468     RMS=    0.7082442420E-02
guidesymcheck> mean and sd:         0.3949841810        0.2595679653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4431097324        0.3548887213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7023648143        2.5546443236       -3.5823725288
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16513 E=    -120.558729368029     steps=   70 RMS= 0.64390E-02 Markov E=    -120.849046833904     t=     1014.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16514 E=    -120.227869169408     steps=  153 RMS= 0.79117E-02 Markov E=    -120.849046833904     t=     1014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16515 E=    -117.968016812822     steps=  100 RMS= 0.56296E-02 Markov E=    -120.849046833904     t=     1014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16516 E=    -120.434191675996     steps=   87 RMS= 0.67824E-02 Markov E=    -120.849046833904     t=     1014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16517 E=    -119.917586702374     steps=  117 RMS= 0.74397E-02 Markov E=    -120.849046833904     t=     1014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16518 E=    -120.446146418553     steps=   87 RMS= 0.72359E-02 Markov E=    -120.849046833904     t=     1014.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16519 E=    -120.504787080818     steps=   79 RMS= 0.79927E-02 Markov E=    -120.849046833904     t=     1014.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16520 E=    -120.090836936569     steps=   69 RMS= 0.71999E-02 Markov E=    -120.849046833904     t=     1014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16521 E=    -120.461592716393     steps=   95 RMS= 0.48995E-02 Markov E=    -120.849046833904     t=     1014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16522 E=    -120.290534077988     steps=   73 RMS= 0.65693E-02 Markov E=    -120.849046833904     t=     1014.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16523 E=    -118.756109664554     steps=   99 RMS= 0.69508E-02 Markov E=    -120.849046833904     t=     1014.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16524 E=    -120.330528071178     steps=  124 RMS= 0.67537E-02 Markov E=    -120.849046833904     t=     1014.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16525 E=    -120.535286179698     steps=   72 RMS= 0.77022E-02 Markov E=    -120.849046833904     t=     1014.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16526 E=    -120.848922675393     steps=   57 RMS= 0.68479E-02 Markov E=    -120.849046833904     t=     1014.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16527 E=    -119.506337208369     steps=   94 RMS= 0.76263E-02 Markov E=    -120.848922675393     t=     1014.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16528 E=    -120.336712450660     steps=   63 RMS= 0.77083E-02 Markov E=    -120.848922675393     t=     1014.9
guidesymopt> initial guidesym value for identity orientation=    -20.18706332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26432345    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65245039     iterations=    12 aa     -2.00239        0.181337         2.15864    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65245039     iterations=    12 aa    -0.549171         1.41122        0.532635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26432345     iterations=     8 aa     0.178790       -0.278993E-01     2.84771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60539051     iterations=    13 aa     -2.45169        -1.66359        -1.66389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25032860     iterations=     9 aa      2.02759        -1.90013        0.360996    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05099126     iterations=     6 aa    -0.497153E-01    -1.08181         1.24215    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05099126     iterations=     9 aa      2.31964       -0.120325       -0.996280    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05099126     iterations=     9 aa    -0.923055       -0.456165       -0.698091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31158209     iterations=    10 aa      1.80613        -1.07638       -0.239224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60377576     iterations=    18 aa     -1.28769        0.952319       -0.930991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75455058     iterations=    16 aa    -0.422332E-01    -1.14247        -1.57981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22300061     iterations=     7 aa      1.55986        -1.01997        0.830163    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05099126     iterations=    10 aa    -0.653026E-01    -1.07759         1.21592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16672645     iterations=     7 aa    -0.948221        0.604989         1.53408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22300061     iterations=     7 aa      1.25713        -1.30753        0.514266    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05099126     iterations=    10 aa      1.35986         1.64654        0.458092E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65144977     iterations=    16 aa     0.918491        0.373446       -0.774316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29226847     iterations=    10 aa     0.505408       -0.231534        -1.38576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75455058     iterations=    11 aa     -2.23251        -1.01612         1.24851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60377576     iterations=    21 aa     -1.42046       -0.692210        0.793545    
guidesymopt> BEST orientation guidesym value     -21.05099126     for aa    -0.6530261612E-01    -1.077588111         1.215923768     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3367125     RMS=    0.7708301941E-02
guidesymcheck> mean and sd:         0.3797528400        0.2762452830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4151405375        0.3458208211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4572113892        2.4760578947       -3.2591862198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16529 E=    -119.802929266430     steps=  191 RMS= 0.77034E-02 Markov E=    -120.336712450660     t=     1015.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16530 E=    -118.401887490738     steps=   83 RMS= 0.60035E-02 Markov E=    -120.336712450660     t=     1015.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16531 E=    -119.513457071603     steps=  140 RMS= 0.65736E-02 Markov E=    -120.336712450660     t=     1015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16532 E=    -119.311275459245     steps=  135 RMS= 0.59351E-02 Markov E=    -120.336712450660     t=     1015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16533 E=    -121.038251279551     steps=   70 RMS= 0.56946E-02 Markov E=    -120.336712450660     t=     1015.2
guidesymopt> initial guidesym value for identity orientation=    -20.37036445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54720215    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91118211     iterations=     9 aa     -2.01750        0.943757        0.386697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30886319     iterations=    10 aa      1.21679       -0.806806         1.69752    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17327956     iterations=    12 aa    -0.733745       -0.705596       -0.744735E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77411879     iterations=    11 aa     -1.00582        0.335482        0.745892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91118211     iterations=    10 aa    -0.725304        -1.06755        -2.49081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54720215     iterations=     8 aa    -0.251324E-01   -0.141591       -0.517049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91118211     iterations=    13 aa    -0.669235        -1.07513        -2.42342    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17327956     iterations=    18 aa     -1.15476        0.124611        -1.64908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77411879     iterations=    10 aa     0.181557         1.19214        -1.77425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77411879     iterations=    15 aa     -1.16598       -0.295828         1.76088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65309342     iterations=     5 aa     0.135141        -1.61070        0.108383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36048728     iterations=     8 aa    -0.947072        -1.17888       -0.207686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77411879     iterations=    11 aa      2.26877        0.412016         1.03581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36048728     iterations=    14 aa     0.609250        -1.58418         1.43097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55344554     iterations=    16 aa    -0.759250       -0.475639E-01   -0.792378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87854648     iterations=    10 aa      1.04961       -0.178425        -1.75397    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77411879     iterations=     9 aa     0.985957        -1.89729       -0.426204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65309342     iterations=    11 aa     0.965867        -1.39170        0.905713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33570144     iterations=     7 aa    -0.953763         1.64755       -0.640062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29517494     iterations=    13 aa    -0.928494         2.75027        0.465252    
guidesymopt> BEST orientation guidesym value     -21.17327956     for aa     -1.154758623        0.1246106276        -1.649077436     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0382513     RMS=    0.5694610508E-02
guidesymcheck> mean and sd:         0.3844573538        0.2659803001 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4074286995        0.3056128647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16534 E=    -120.678724173228     steps=  112 RMS= 0.59133E-02 Markov E=    -121.038251279551     t=     1015.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16535 E=    -120.420207410329     steps=  112 RMS= 0.79281E-02 Markov E=    -121.038251279551     t=     1015.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16536 E=    -119.691932840879     steps=  139 RMS= 0.79622E-02 Markov E=    -121.038251279551     t=     1015.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16537 E=    -119.094772032692     steps=   83 RMS= 0.77881E-02 Markov E=    -121.038251279551     t=     1015.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16538 E=    -120.655926572237     steps=  123 RMS= 0.78360E-02 Markov E=    -121.038251279551     t=     1015.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16539 E=    -120.833157838394     steps=   65 RMS= 0.60707E-02 Markov E=    -121.038251279551     t=     1015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16540 E=    -120.696486184482     steps=   64 RMS= 0.68177E-02 Markov E=    -121.038251279551     t=     1015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16541 E=    -119.820040871519     steps=   81 RMS= 0.76086E-02 Markov E=    -121.038251279551     t=     1015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16542 E=    -120.473038972618     steps=  124 RMS= 0.66373E-02 Markov E=    -121.038251279551     t=     1015.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16543 E=    -120.255950883847     steps=   92 RMS= 0.61527E-02 Markov E=    -121.038251279551     t=     1015.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16544 E=    -120.935725298770     steps=   89 RMS= 0.73214E-02 Markov E=    -121.038251279551     t=     1015.9
guidesymopt> initial guidesym value for identity orientation=    -20.49685377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88032888    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88032888     iterations=     6 aa     -1.93992       -0.590317       -0.537111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36188447     iterations=     9 aa      1.84747        -1.78408       -0.436809    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37619236     iterations=    15 aa     -1.55888         1.70413         1.08604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25219778     iterations=    17 aa    -0.376007       -0.367480         1.37098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46297532     iterations=     6 aa     0.607425        0.172350        0.879479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36188447     iterations=    12 aa      2.08851        -1.44356       -0.311103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86569747     iterations=    10 aa      1.68055       -0.141474       -0.546189E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45573522     iterations=     8 aa     0.338522        0.235310         1.17656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77864627     iterations=     6 aa    -0.792742         1.39424        0.811959    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13546297     iterations=    13 aa     -2.32289        -1.30570         1.28269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98341058     iterations=     8 aa     0.831107        0.755975E-01    -1.06375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98341058     iterations=     8 aa     -2.44769        0.685568E-01   -0.645982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93412092     iterations=    10 aa     0.813651E-01    -2.23844       -0.891065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36188447     iterations=    11 aa      2.06376        -1.48356       -0.325613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47871044     iterations=    15 aa     0.791732        0.275300        -2.76747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93412092     iterations=    16 aa    -0.974733        0.419342        0.653001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36956924     iterations=     7 aa     0.362901         1.30984        -1.00628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46297532     iterations=    11 aa     0.611902       -0.238450E-01    0.269112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46297532     iterations=    11 aa     0.557092        0.380515         1.50149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93412092     iterations=    25 aa    -0.267555         1.05805        -1.00717    
guidesymopt> BEST orientation guidesym value     -21.13546297     for aa     -2.322890093        -1.305695234         1.282689475     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9357253     RMS=    0.7321399383E-02
guidesymcheck> mean and sd:         0.4283927102        0.2893056128 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4168004242        0.2799377292 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16545 E=    -121.068248046509     steps=   78 RMS= 0.69276E-02 Markov E=    -120.935725298770     t=     1016.0
guidesymopt> initial guidesym value for identity orientation=    -20.39780197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46460940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38512827     iterations=     9 aa     0.352247        0.467750        -1.59127    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07892586     iterations=     9 aa    -0.765181         2.12158       -0.401233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46460940     iterations=    16 aa     -1.12539         2.85496        0.147696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84657146     iterations=    15 aa     0.290808        -2.18537       -0.757575    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07892586     iterations=     8 aa    -0.161416         2.31343       -0.688226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75288116     iterations=    19 aa      1.30566       -0.395000        -2.42659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38512827     iterations=    10 aa      2.06094        -1.74749        0.464882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84657146     iterations=    10 aa     0.392580        -2.15503       -0.704280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74262396     iterations=    10 aa     0.681887        -1.89386        -1.63388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84657146     iterations=    12 aa     -1.16893       -0.798031         2.44638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46460940     iterations=     7 aa      3.07282        0.268330E-01   -0.152547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73418387     iterations=    13 aa     0.656887        0.620804       -0.128241    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69494565     iterations=     9 aa     -1.09730         1.22712         1.13241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74262396     iterations=    13 aa    -0.538956        -1.82254         2.08943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84657146     iterations=    14 aa     -1.04458        0.277809        0.960614    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07892586     iterations=    11 aa    -0.952302E-01    -1.01328        -1.49224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28059710     iterations=     8 aa     -1.31820         1.22285        -1.95646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74262396     iterations=    11 aa      1.29375        -1.24967        -1.02216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46460940     iterations=     6 aa     -2.00319         2.36825        0.175918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46460940     iterations=    13 aa     0.107262       -0.118981         2.60486    
guidesymopt> BEST orientation guidesym value     -21.07892586     for aa    -0.7651806915         2.121576055       -0.4012330523     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0682480     RMS=    0.6927571420E-02
guidesymcheck> mean and sd:         0.4247152778        0.2885469242 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4218132548        0.2863781566 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16546 E=    -121.069111835856     steps=   65 RMS= 0.65681E-02 Markov E=    -121.068248046509     t=     1016.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16547 E=    -121.296989430537     steps=   77 RMS= 0.75418E-02 Markov E=    -121.069111835856     t=     1016.1
guidesymopt> initial guidesym value for identity orientation=    -20.51099869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24843158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44220623     iterations=     6 aa    -0.996518       -0.340931       -0.857669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.24843158     iterations=    11 aa     0.779814         2.36367        -1.05050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93020206     iterations=    10 aa     0.419131        0.721325        0.752227    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44220623     iterations=    12 aa     -1.14239        0.873897        -2.56159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20095382     iterations=    10 aa      2.67750       -0.102957       -0.492803E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71653336     iterations=     9 aa    -0.134521         1.55075        0.150292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60283111     iterations=    11 aa     -1.03384       -0.813583E-01    0.867838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93020206     iterations=    11 aa     0.530784        0.624580        0.416804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71653336     iterations=     8 aa     0.102288        -1.58480        0.114088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95637744     iterations=     8 aa     -2.26052       -0.596553       -0.557442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49366464     iterations=    17 aa     -1.44971        0.299531        -1.25436    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.44220623     iterations=    10 aa      1.68498         1.30109       -0.169769    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44220623     iterations=    14 aa     -1.06546       -0.187600        -1.13780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71653336     iterations=    17 aa     -1.04976         1.28748         1.07809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67594501     iterations=    12 aa     0.267311        -2.33807         2.04188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24843158     iterations=    13 aa      1.05493        0.189379         1.87372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39695258     iterations=     7 aa      1.45966        0.911099        -2.32464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49366464     iterations=    11 aa      1.58460        0.813928       -0.112659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02228620     iterations=    16 aa     -1.30422        -2.16014        -1.42830    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44220623     iterations=    15 aa    -0.249647         2.29218        0.989615    
guidesymopt> BEST orientation guidesym value     -21.44220623     for aa    -0.9965179156       -0.3409314805       -0.8576685278     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2969894     RMS=    0.7541754835E-02
guidesymcheck> mean and sd:         0.3464187770        0.2225391821 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3717630203        0.2760090891 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16548 E=    -120.556480698272     steps=   87 RMS= 0.66513E-02 Markov E=    -121.296989430537     t=     1016.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16549 E=    -120.512653008377     steps=  102 RMS= 0.64022E-02 Markov E=    -121.296989430537     t=     1016.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16550 E=    -120.619397627837     steps=   75 RMS= 0.78340E-02 Markov E=    -121.296989430537     t=     1016.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16551 E=    -120.409411589626     steps=  113 RMS= 0.78660E-02 Markov E=    -121.296989430537     t=     1016.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16552 E=    -121.296727086564     steps=   66 RMS= 0.71698E-02 Markov E=    -121.296989430537     t=     1016.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16553 E=    -118.223961080404     steps=   97 RMS= 0.65068E-02 Markov E=    -121.296727086564     t=     1016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16554 E=    -120.522235988499     steps=   84 RMS= 0.78479E-02 Markov E=    -121.296727086564     t=     1016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16555 E=    -120.894980613376     steps=  124 RMS= 0.55066E-02 Markov E=    -121.296727086564     t=     1016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16556 E=    -119.942937359721     steps=   68 RMS= 0.70189E-02 Markov E=    -121.296727086564     t=     1016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16557 E=    -120.920200245558     steps=   89 RMS= 0.68030E-02 Markov E=    -121.296727086564     t=     1016.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16558 E=    -120.768290820213     steps=  120 RMS= 0.79921E-02 Markov E=    -121.296727086564     t=     1016.7
guidesymopt> initial guidesym value for identity orientation=    -20.58595779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.82272895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71204988     iterations=     8 aa     -1.53024       -0.578038         2.09073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13116451     iterations=     7 aa     0.237503        0.939183        -2.01147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.34163864     iterations=    16 aa     0.801534       -0.455283        0.676003    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.82272895     iterations=    12 aa     0.255574         2.24561        0.741918    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.82272895     iterations=    15 aa     0.312135E-01    -1.08715         1.46329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71204988     iterations=    17 aa     0.382484         1.40930        -1.57086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17243408     iterations=    15 aa     0.352517        0.818312        0.682931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17243408     iterations=    13 aa     0.919662        0.147176        -1.19329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76131582     iterations=     6 aa     0.426620        -1.63292         2.11824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96443476     iterations=     6 aa     -1.34142         1.12099         1.39950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62144151     iterations=     8 aa     -1.10433         1.35450        -1.02998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.34163864     iterations=     9 aa    -0.708819       -0.973688        -2.40668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.34163864     iterations=    12 aa     -2.45786       -0.497705         1.07208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02609053     iterations=    14 aa     0.435303        -2.18042       -0.598301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60653220     iterations=     8 aa     0.893036         1.03451         1.28058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61866080     iterations=    12 aa     -1.64543       -0.950592        0.870785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68340167     iterations=    16 aa    -0.757542        -1.23136       -0.587804E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45628697     iterations=    13 aa     -1.12691        0.314884         2.47884    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02609053     iterations=     8 aa     0.368844        -2.20055       -0.632032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96443476     iterations=    10 aa     -1.46874        -1.01252        -1.41235    
guidesymopt> BEST orientation guidesym value     -21.82272895     for aa     0.2555737283         2.245606606        0.7419178970     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7682908     RMS=    0.7992110407E-02
guidesymcheck> mean and sd:         0.3335668379        0.2540629951 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3434767124        0.2745629916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.1928745683        1.4199153780       -3.4800548296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16559 E=    -119.835006813917     steps=   70 RMS= 0.63002E-02 Markov E=    -120.768290820213     t=     1016.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16560 E=    -119.967015811798     steps=   74 RMS= 0.68625E-02 Markov E=    -120.768290820213     t=     1016.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16561 E=    -120.815792142505     steps=   84 RMS= 0.68642E-02 Markov E=    -120.768290820213     t=     1016.9
guidesymopt> initial guidesym value for identity orientation=    -20.57246708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.78070640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.78070640     iterations=    22 aa    -0.630728       -0.760277        0.166835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14107607     iterations=    27 aa     0.707678        0.604252        0.233382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57180323     iterations=     8 aa     -1.44122        -1.71697       -0.880249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.35433047     iterations=     8 aa     0.795691         2.33949        -1.04241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63111057     iterations=    15 aa      1.69175        0.794117E-01    0.356815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61976103     iterations=    11 aa     0.757444         1.21188         1.53205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.35433047     iterations=    10 aa     0.201505       -0.928438       -0.903708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57180323     iterations=     9 aa     -2.40546       -0.790609        -1.39546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14107607     iterations=    13 aa     0.329898        0.936417         1.20221    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.78070640     iterations=    14 aa    -0.494174       -0.866412        0.486111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14107607     iterations=    16 aa     0.599091        0.726284        0.556206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71570421     iterations=     9 aa     0.767488         1.48874        0.904647E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15528281     iterations=    16 aa     0.521862E-01    0.894478        -1.63623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15528281     iterations=    17 aa      1.14605        -2.07377       -0.298317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14107607     iterations=    17 aa     0.915301       -0.829204        -2.38810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67327299     iterations=     8 aa    -0.305086E-01    0.429672         1.14404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14107607     iterations=    13 aa     0.961441       -0.658829        -2.15415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04533034     iterations=    18 aa      1.71159        -1.32182        0.232379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59590546     iterations=    24 aa     -2.35750       -0.946583        -1.13084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14107607     iterations=    14 aa      2.33459        -1.97952         1.46971    
guidesymopt> BEST orientation guidesym value     -21.78070640     for aa    -0.4941736569       -0.8664117089        0.4861114690     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8157921     RMS=    0.6864211036E-02
guidesymcheck> mean and sd:         0.3485084235        0.2659441709 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3415133127        0.2517404037 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16562 E=    -120.475544020291     steps=   83 RMS= 0.59062E-02 Markov E=    -120.815792142505     t=     1017.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16563 E=    -117.550370308151     steps=  138 RMS= 0.72217E-02 Markov E=    -120.815792142505     t=     1017.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16564 E=    -119.524113763132     steps=   84 RMS= 0.74470E-02 Markov E=    -120.815792142505     t=     1017.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16565 E=    -120.625018996050     steps=   64 RMS= 0.71885E-02 Markov E=    -120.815792142505     t=     1017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16566 E=    -120.335871633305     steps=  103 RMS= 0.66278E-02 Markov E=    -120.815792142505     t=     1017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16567 E=    -120.179057615779     steps=  103 RMS= 0.63151E-02 Markov E=    -120.815792142505     t=     1017.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16568 E=    -120.006723752103     steps=  114 RMS= 0.75224E-02 Markov E=    -120.815792142505     t=     1017.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16569 E=    -120.834228502656     steps=   66 RMS= 0.72038E-02 Markov E=    -120.815792142505     t=     1017.4
guidesymopt> initial guidesym value for identity orientation=    -20.59150188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79970198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60653595     iterations=     6 aa    -0.200237        0.913683        0.441446    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60257810     iterations=    14 aa     -1.40289        0.390714       -0.186474    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.79970198     iterations=     8 aa      2.17339        -1.47363        -1.35428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09881834     iterations=     9 aa      1.28660         1.13510        -1.22022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09881834     iterations=    16 aa    -0.372580         1.54728        0.454704    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.79970198     iterations=    12 aa    -0.147906         2.33996        0.936042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60257810     iterations=     7 aa     -1.08299        -1.30509         1.64064    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.79970198     iterations=    10 aa     0.785380        -1.09827         2.53511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60653595     iterations=    10 aa      2.41945       -0.888532         1.21904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.35981446     iterations=    11 aa     0.438078         2.35461       -0.891537    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.79970198     iterations=    12 aa     -1.77641         2.07079         1.43333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08020867     iterations=    18 aa    -0.698126        0.978293         2.52577    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.79970198     iterations=    15 aa      1.61131         1.45762       -0.431772E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80836465     iterations=     8 aa     -2.76626         1.47392        0.160876    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.79970198     iterations=    15 aa      2.28082        -1.08738        -1.24824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.35981446     iterations=    10 aa     -1.41876         1.71656        0.184914E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09947798     iterations=    12 aa      2.10846        -1.05636        0.291105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57706304     iterations=    13 aa     0.175309         1.65748         2.19748    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.35981446     iterations=     8 aa     -1.75243         1.39241        0.246353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09947798     iterations=    15 aa    -0.831148        0.156149         1.08338    
guidesymopt> BEST orientation guidesym value     -21.79970198     for aa    -0.1479055514         2.339962713        0.9360424300     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8342285     RMS=    0.7203765057E-02
guidesymcheck> mean and sd:         0.3344248289        0.2442241395 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3419334043        0.2636484302 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16570 E=    -120.755183998469     steps=   72 RMS= 0.69533E-02 Markov E=    -120.834228502656     t=     1017.4
guidesymopt> initial guidesym value for identity orientation=    -20.46705537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.60184463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.18097392     iterations=    14 aa     -2.40495       -0.501248         1.04944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94200611     iterations=    12 aa      2.34555        0.303703         1.00846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53051290     iterations=     8 aa    -0.442036         1.87544        0.448682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89858647     iterations=     8 aa      1.63222        0.839478        -1.60664    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98966902     iterations=     9 aa     0.424282        -2.43639        0.920026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18097392     iterations=    10 aa      1.06000        0.791934         2.62819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65815835     iterations=    10 aa     -1.40332         1.54389         1.80368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47671624     iterations=     8 aa      1.10671         1.20781         1.18011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93557343     iterations=    28 aa      2.28648       -0.712007        0.455688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18097392     iterations=     8 aa     -1.98192         1.04122        0.367261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18097392     iterations=     6 aa     -1.47069         1.65485       -0.293183E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89858647     iterations=    13 aa      1.41458         1.04136        -1.38218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47671624     iterations=     7 aa     0.431938         1.84847         1.91292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18097392     iterations=    13 aa    -0.225326        -1.05351        -1.76851    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94200611     iterations=    10 aa      2.34832        0.359488         1.03020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94200611     iterations=    19 aa      1.20222        0.981640        -2.90468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61095835     iterations=    10 aa     0.695560       -0.417665        -2.70508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41638707     iterations=     6 aa     -1.44131       -0.105769        0.795615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53598776     iterations=     8 aa     0.524859        0.970602       -0.765801E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18097392     iterations=    11 aa     -1.08806       -0.941081        -2.87296    
guidesymopt> BEST orientation guidesym value     -21.60184463     for aa      1.453845927         1.593369169        0.6530421524E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7551840     RMS=    0.6953266235E-02
guidesymcheck> mean and sd:         0.3467161760        0.2587513470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.1961328353        1.1961328353       -3.3743588243
guidesymcheck> mean and sd:         0.3519300605        0.2636740660 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16571 E=    -120.889804588614     steps=  111 RMS= 0.74972E-02 Markov E=    -120.755183998469     t=     1017.5
guidesymopt> initial guidesym value for identity orientation=    -20.88924470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46269653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48667480     iterations=    10 aa     0.149052       -0.583527        0.956712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90120057     iterations=    13 aa    -0.673029E-01   -0.601642E-02    -2.23407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88745048     iterations=     8 aa     0.874177         1.07213        -2.01330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90120057     iterations=    10 aa    -0.685117E-01   -0.360513E-02    -2.30720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88615136     iterations=    18 aa      1.27220        0.697980         1.70565    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.49846764     iterations=     9 aa     0.370314        -1.16758         2.07304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90120057     iterations=    12 aa    -0.402677E-01   -0.390972E-01   -0.871519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48667480     iterations=    13 aa    -0.265531       -0.519859       -0.446375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.46269653     iterations=    12 aa      1.02187         1.44624         3.30295    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83175844     iterations=    12 aa     -2.40603        0.524534         1.69917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07267270     iterations=    12 aa     0.899795        0.230670       -0.543035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48667480     iterations=     7 aa     0.393240E-01   -0.586556        0.601392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90120057     iterations=    13 aa     0.508004E-01   -0.474286E-01     2.36725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83175844     iterations=     8 aa     -2.11855        0.928479         1.52319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96139588     iterations=    12 aa     0.910046        0.158565        -1.15456    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49846764     iterations=    19 aa      1.72656         1.28737       -0.100072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83175844     iterations=    12 aa     -1.64472       -0.143930        -2.33769    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49846764     iterations=    18 aa     0.618201         2.13691        0.639885    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49846764     iterations=    14 aa    -0.990376         2.32445         1.29230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98897465     iterations=    13 aa    -0.164142        -2.45163         2.20457    
guidesymopt> BEST orientation guidesym value     -21.49846764     for aa      1.726563006         1.287365900       -0.1000723714     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8898046     RMS=    0.7497244720E-02
guidesymcheck> mean and sd:         0.3762934934        0.2730817998 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2305571683        1.2305571683       -3.6587603641
guidesymcheck> mean and sd:         0.3648383522        0.2673921136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.2244728646        1.6963357737       -2.8975605738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16572 E=    -120.555023591019     steps=   69 RMS= 0.42064E-02 Markov E=    -120.889804588614     t=     1017.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16573 E=    -120.029933750734     steps=  103 RMS= 0.71376E-02 Markov E=    -120.889804588614     t=     1017.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16574 E=    -119.961440775004     steps=  107 RMS= 0.77979E-02 Markov E=    -120.889804588614     t=     1017.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16575 E=    -120.878569262595     steps=   95 RMS= 0.78367E-02 Markov E=    -120.889804588614     t=     1017.8
guidesymopt> initial guidesym value for identity orientation=    -20.92881738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93273019    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33414915     iterations=     9 aa     0.144629         2.30422       -0.763266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86981322     iterations=    15 aa     0.496032E-01     2.21181         2.16416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77155446     iterations=    14 aa     0.897620        0.735096       -0.711836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74694214     iterations=    11 aa    -0.637741        -2.20226       -0.240302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53970268     iterations=     7 aa     -1.27627         2.48325       -0.791766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79519052     iterations=    23 aa     0.536585        -2.63967        0.689997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98698053     iterations=    10 aa      1.04836       -0.312536        -2.11920    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56138909     iterations=    13 aa    -0.891970       -0.449890       -0.469180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93273019     iterations=    12 aa     -3.08117       -0.696689        0.493398E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.56138909     iterations=    10 aa     0.541932         2.16963        0.683612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73371546     iterations=    14 aa     -2.39684        0.376274        -2.11780    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.56138909     iterations=     8 aa    -0.385848       -0.946584        0.842846    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.56138909     iterations=     9 aa      2.30159       -0.593196        -1.06082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79653171     iterations=     9 aa     -1.32446         2.09574       -0.149981    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.56138909     iterations=     7 aa    -0.791976       -0.593775       -0.146332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93408973     iterations=    15 aa     -3.14606        0.195638       -0.141460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74694214     iterations=     8 aa      1.26680        0.106109E-01    -2.75559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77155446     iterations=     7 aa     0.159583        -2.07677        0.703985    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.56138909     iterations=    19 aa      2.15587        -1.37155        -1.32343    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.56138909     iterations=    11 aa    -0.393257       -0.942207        0.827663    
guidesymopt> BEST orientation guidesym value     -21.56138909     for aa     0.5419319383         2.169632674        0.6836119078     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8785693     RMS=    0.7836694857E-02
guidesymcheck> mean and sd:         0.3749777147        0.2975203604 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3690342737        0.2857086087 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16576 E=    -121.202499669125     steps=  114 RMS= 0.50731E-02 Markov E=    -120.878569262595     t=     1017.9
guidesymopt> initial guidesym value for identity orientation=    -20.84429941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85262018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64753690     iterations=     8 aa      1.49367        0.876299       -0.579114    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85262018     iterations=    11 aa    -0.303052E-02   -0.496139E-01     1.37615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45720659     iterations=     8 aa      1.43365         1.25212       -0.662775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29619608     iterations=    17 aa     -1.09525        0.399185        -1.91420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89298985     iterations=     9 aa     0.363274        -1.20729        -1.02923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35338536     iterations=     8 aa     -1.72692         2.05323       -0.622205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42826824     iterations=     7 aa      1.15742        -1.29060       -0.285276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71559971     iterations=     9 aa     0.994503        0.529275       -0.295584E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29619608     iterations=    12 aa     -1.07075        0.811368E-01    -1.42771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85262018     iterations=    17 aa      2.27101        -2.17045       -0.720619E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20718707     iterations=    12 aa      2.20391        -1.48826       -0.514708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63601590     iterations=     6 aa      1.56646       -0.305436       -0.309190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63601590     iterations=    15 aa      1.58443       -0.118305       -0.125255    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29619608     iterations=    12 aa      2.30919       -0.289875       -0.911288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66734352     iterations=     9 aa     -1.74766       -0.639529        0.389183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17454039     iterations=    12 aa    -0.929117       -0.140697         1.57839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56329865     iterations=    11 aa     0.839784        -1.08252         1.29523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60467300     iterations=    11 aa     -1.46848        0.132159         1.62319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85275948     iterations=    10 aa      2.32921        -2.04484        0.503114E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17454039     iterations=    14 aa      2.42352        0.632625        0.905978    
guidesymopt> BEST orientation guidesym value     -21.29619608     for aa     -1.070749930        0.8113683185E-01    -1.427705378     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2024997     RMS=    0.5073064617E-02
guidesymcheck> mean and sd:         0.3789515674        0.2895643048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5410515733        1.5410515733       -3.7382381826
guidesymcheck> mean and sd:         0.3961845370        0.3220641078 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4418652725        1.8731587342       -3.4624304222
      26        1.5023316668        2.1836210695       -3.6870286536
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16577 E=     -120.3311938512 steps=  105 RMS= 0.75367E-02                               t=     1018.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16578 E=     -120.1636843129 steps=   66 RMS= 0.69994E-02                               t=     1018.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16579 E=    -120.121343670016     steps=   80 RMS= 0.46278E-02 Markov E=    -121.202499669125     t=     1018.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16580 E=    -120.852626916047     steps=  100 RMS= 0.51026E-02 Markov E=    -121.202499669125     t=     1018.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16581 E=    -121.200812156077     steps=   59 RMS= 0.72324E-02 Markov E=    -121.202499669125     t=     1018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16582 E=    -119.867030198210     steps=   68 RMS= 0.71421E-02 Markov E=    -121.200812156077     t=     1018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16583 E=    -119.691798517353     steps=   82 RMS= 0.79161E-02 Markov E=    -121.200812156077     t=     1018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16584 E=    -120.110687546378     steps=   80 RMS= 0.67840E-02 Markov E=    -121.200812156077     t=     1018.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16585 E=    -120.090873340614     steps=   96 RMS= 0.72390E-02 Markov E=    -121.200812156077     t=     1018.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16586 E=    -120.210207642852     steps=   84 RMS= 0.69962E-02 Markov E=    -121.200812156077     t=     1018.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16587 E=    -120.650694257145     steps=  118 RMS= 0.75195E-02 Markov E=    -121.200812156077     t=     1018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16588 E=    -120.411980246766     steps=   81 RMS= 0.76247E-02 Markov E=    -121.200812156077     t=     1018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16589 E=    -121.202432445521     steps=   75 RMS= 0.57103E-02 Markov E=    -121.200812156077     t=     1018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16590 E=    -121.202258287947     steps=   71 RMS= 0.57177E-02 Markov E=    -121.202432445521     t=     1018.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16591 E=    -120.531889327431     steps=   68 RMS= 0.74549E-02 Markov E=    -121.202258287947     t=     1018.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16592 E=    -119.272410924303     steps=  138 RMS= 0.68168E-02 Markov E=    -121.202258287947     t=     1018.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16593 E=    -120.998190912537     steps=   90 RMS= 0.65176E-02 Markov E=    -121.202258287947     t=     1018.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16594 E=    -119.416818305058     steps=   74 RMS= 0.75623E-02 Markov E=    -121.202258287947     t=     1018.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16595 E=    -121.202321337490     steps=  100 RMS= 0.57214E-02 Markov E=    -121.202258287947     t=     1018.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16596 E=    -120.249381791936     steps=   95 RMS= 0.70863E-02 Markov E=    -121.202321337490     t=     1018.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16597 E=    -120.128103842248     steps=  185 RMS= 0.58953E-02 Markov E=    -121.202321337490     t=     1019.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16598 E=    -119.707036369854     steps=   68 RMS= 0.69198E-02 Markov E=    -121.202321337490     t=     1019.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16599 E=    -121.201266784810     steps=   67 RMS= 0.67163E-02 Markov E=    -121.202321337490     t=     1019.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16600 E=    -118.866119505274     steps=   87 RMS= 0.67689E-02 Markov E=    -121.201266784810     t=     1019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16601 E=    -120.075116590538     steps=   97 RMS= 0.47342E-02 Markov E=    -121.201266784810     t=     1019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16602 E=    -121.202001836100     steps=   62 RMS= 0.55657E-02 Markov E=    -121.201266784810     t=     1019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16603 E=    -121.202334509447     steps=   69 RMS= 0.63644E-02 Markov E=    -121.202001836100     t=     1019.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16604 E=    -119.726146411085     steps=  124 RMS= 0.53550E-02 Markov E=    -121.202334509447     t=     1019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16605 E=    -121.201718008304     steps=   68 RMS= 0.64782E-02 Markov E=    -121.202334509447     t=     1019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16606 E=    -121.201702352540     steps=   71 RMS= 0.58784E-02 Markov E=    -121.201718008304     t=     1019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16607 E=    -121.202529333955     steps=  157 RMS= 0.49951E-02 Markov E=    -121.201702352540     t=     1019.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16608 E=    -120.167828137858     steps=   77 RMS= 0.73024E-02 Markov E=    -121.202529333955     t=     1019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16609 E=    -121.202257505417     steps=   68 RMS= 0.72686E-02 Markov E=    -121.202529333955     t=     1019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16610 E=    -119.663503256321     steps=  186 RMS= 0.74847E-02 Markov E=    -121.202257505417     t=     1019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16611 E=    -120.417844943399     steps=   65 RMS= 0.75250E-02 Markov E=    -121.202257505417     t=     1019.7
guidesymopt> initial guidesym value for identity orientation=    -20.75538239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81766707    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80924217     iterations=    12 aa     0.207232        -2.19874       -0.732308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80510628     iterations=     9 aa      1.09655       -0.461601        0.570120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64543620     iterations=     9 aa      2.72094        0.720387        -1.52360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52564132     iterations=    12 aa     -2.55552       -0.669607        -1.25896    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54612417     iterations=     9 aa    -0.530815       -0.870572        0.592382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63894275     iterations=    10 aa     -1.62220       -0.360752        -2.02718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63894275     iterations=    14 aa     -1.49833         1.37855         1.27419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57337752     iterations=    13 aa      1.51940        0.331884         2.30240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70041952     iterations=    12 aa     0.787138        -2.38097         1.05266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40556059     iterations=    30 aa     0.373363       -0.873329        -1.89661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59172271     iterations=     7 aa    -0.855471         1.45057        -1.52838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80510628     iterations=     8 aa     0.750412       -0.904738       -0.276361    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.54612417     iterations=     5 aa    -0.158708         2.34117         1.03863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81766707     iterations=    14 aa      2.68844        -1.40544       -0.649214E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42254660     iterations=     8 aa     0.925304        -1.05005         1.81609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81766707     iterations=    10 aa     -3.06473         1.09195        0.446735E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24292783     iterations=     8 aa    -0.402796        0.545087        -2.06502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49757990     iterations=    11 aa     -2.36406       -0.962767       -0.349749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40556059     iterations=    12 aa     0.531555        0.856380         2.18680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81766707     iterations=    15 aa    -0.571493E-01    0.127325        -2.09025    
guidesymopt> BEST orientation guidesym value     -21.54612417     for aa    -0.5308150056       -0.8705722928        0.5923819203     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4178449     RMS=    0.7524976648E-02
guidesymcheck> mean and sd:         0.3396404292        0.2860148663 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2164944253        1.2164944253       -3.6832619031
guidesymcheck> mean and sd:         0.3372605220        0.2731381096 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16612 E=    -119.986374328917     steps=   98 RMS= 0.75816E-02 Markov E=    -120.417844943399     t=     1019.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16613 E=    -119.637255033680     steps=  100 RMS= 0.66639E-02 Markov E=    -120.417844943399     t=     1019.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16614 E=    -120.414284110353     steps=   67 RMS= 0.69037E-02 Markov E=    -120.417844943399     t=     1019.9
guidesymopt> initial guidesym value for identity orientation=    -20.73842374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83697757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.53654460     iterations=    15 aa     -1.12536        0.472814        -1.96625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75002068     iterations=    12 aa     -1.74030       -0.396595        0.520140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47274001     iterations=     9 aa      1.98979       -0.556206E-01     1.82607    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.53654460     iterations=    10 aa    -0.996696       -0.282857       -0.765344    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.53654460     iterations=     7 aa    -0.953203       -0.375066       -0.586492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70795980     iterations=     8 aa    -0.117904         1.00652         1.60855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72518915     iterations=    12 aa      2.51179        0.119098         1.13812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40502247     iterations=    25 aa     0.376987         1.04684         2.55968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70795980     iterations=    18 aa     -2.38371       -0.705802E-01   -0.813986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64180219     iterations=    11 aa    -0.786476         2.00076        0.503494E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75002068     iterations=    23 aa      1.38053       -0.126037        0.726018E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83697757     iterations=     7 aa    -0.578656E-01   -0.167626         2.76719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32161272     iterations=     9 aa     0.256845        0.765363         1.59678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57412227     iterations=     7 aa    -0.697963         1.59173        -1.70339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70795980     iterations=    12 aa     0.651039        0.618237       -0.108367    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53654460     iterations=    11 aa      1.75644        -2.12255        -1.51949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33950328     iterations=     7 aa     0.420805       -0.460109         2.06434    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78776335     iterations=    10 aa     -2.11045       -0.184132         1.03547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59363192     iterations=     8 aa    -0.952057        -1.07857        -1.99879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75002068     iterations=    15 aa     0.695401        -1.43839        -1.60438    
guidesymopt> BEST orientation guidesym value     -21.53654460     for aa     -1.125357469        0.4728139438        -1.966251567     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4142841     RMS=    0.6903675956E-02
guidesymcheck> mean and sd:         0.3433679185        0.2856638324 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2545672447        1.2545672447       -3.6799368615
guidesymcheck> mean and sd:         0.3443363693        0.2759384781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16615 E=    -119.505028967935     steps=  113 RMS= 0.76694E-02 Markov E=    -120.414284110353     t=     1020.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16616 E=    -120.413669479085     steps=   89 RMS= 0.65897E-02 Markov E=    -120.414284110353     t=     1020.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16617 E=    -119.545744802172     steps=  119 RMS= 0.62672E-02 Markov E=    -120.413669479085     t=     1020.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16618 E=    -119.346971161438     steps=  138 RMS= 0.75044E-02 Markov E=    -120.413669479085     t=     1020.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16619 E=    -118.856886514758     steps=   91 RMS= 0.69258E-02 Markov E=    -120.413669479085     t=     1020.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16620 E=    -120.111372278921     steps=  128 RMS= 0.74477E-02 Markov E=    -120.413669479085     t=     1020.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16621 E=    -120.093793477540     steps=   94 RMS= 0.71134E-02 Markov E=    -120.413669479085     t=     1020.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16622 E=    -120.384633453039     steps=  103 RMS= 0.64024E-02 Markov E=    -120.413669479085     t=     1020.5
guidesymopt> initial guidesym value for identity orientation=    -20.83246705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84613212    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86301012     iterations=    13 aa      1.21244         1.16834         2.49598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80346470     iterations=    19 aa      1.94150        -1.38131        0.406485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59410657     iterations=    13 aa      1.80364         1.03890        -2.37922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75028075     iterations=    21 aa     -1.11171       -0.873801        -2.73187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24730030     iterations=     5 aa    -0.247723       -0.600331         1.98336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30927536     iterations=    10 aa    -0.942072         1.01745       -0.154396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83425691     iterations=    10 aa      1.22772        -2.84358       -0.140418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83425691     iterations=     9 aa      2.83619         1.11963        0.583589E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49909197     iterations=     9 aa     0.607969        -2.68107        0.710414    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86301012     iterations=     8 aa      1.16478       -0.354414        0.754247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42061111     iterations=    19 aa    -0.929635        0.449505       -0.467591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60817613     iterations=    13 aa    -0.122433         1.96852        -2.17599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49909197     iterations=     8 aa     -1.73073        -1.87913        0.439273E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86301012     iterations=     8 aa    -0.958615E-01    -1.34338        -1.58963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84613212     iterations=    17 aa     -3.11672        0.322345        0.440489E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75028075     iterations=    11 aa     0.242801       -0.945649       -0.696558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84613212     iterations=     8 aa     -2.97228        -1.03087        0.453542E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.69633868     iterations=    13 aa    -0.844629       -0.575789       -0.200469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83608092     iterations=    20 aa      2.31908        0.118812         1.03231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68043245     iterations=    12 aa    -0.303181        -1.31319       -0.208651    
guidesymopt> BEST orientation guidesym value     -21.69633868     for aa    -0.8446292161       -0.5757885491       -0.2004692071     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3846335     RMS=    0.6402447452E-02
guidesymcheck> mean and sd:         0.3369364507        0.3018277145 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.3033841002        1.3033841002       -3.4231759477
      42        1.3148125884        1.3148125884       -3.7300867680
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16623 E=     -119.4697155077 steps=   59 RMS= 0.79905E-02                               t=     1020.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16624 E=     -119.3090381409 steps=   88 RMS= 0.63579E-02                               t=     1020.6
guidesymcheck> mean and sd:         0.3280117571        0.2837291563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.2659108925        1.9948313620       -3.2836618555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16625 E=    -119.487582134898     steps=  137 RMS= 0.64781E-02 Markov E=    -120.384633453039     t=     1020.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16626 E=    -120.261568060254     steps=   67 RMS= 0.77335E-02 Markov E=    -120.384633453039     t=     1020.7
guidesymopt> initial guidesym value for identity orientation=    -20.90882735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94973277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93213721     iterations=    11 aa      1.35097        -1.67319       -0.111792E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89825853     iterations=     9 aa     -1.76700         1.66001        -1.44839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95393518     iterations=    13 aa    -0.929296E-01    0.802850       -0.793443    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95393518     iterations=    17 aa    -0.488106        -2.42266       -0.685328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52344373     iterations=    12 aa      1.04057        -1.54198         1.09555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46922900     iterations=    20 aa     -1.54833        0.185666       -0.783857    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.83622535     iterations=    14 aa    -0.507563         2.34788         1.17115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67664706     iterations=    12 aa      1.67884        0.931538E-01    0.202930    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.83622535     iterations=     9 aa     0.456352         2.17900        0.750349    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.83622535     iterations=    11 aa    -0.236643        -1.05425         1.15852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53661937     iterations=     9 aa      1.82378        -1.55105        0.806082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94973277     iterations=     9 aa    -0.436065E-01   -0.369637E-01    -2.02340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84653475     iterations=    11 aa     -1.99287        -2.21193         1.52922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88960312     iterations=    10 aa      1.35931        0.171000         1.51975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77424526     iterations=    11 aa     0.409896        -2.41012        0.896677    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62534149     iterations=    14 aa     -1.58141        -1.31185         2.65129    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.83622535     iterations=    11 aa     0.340620        -1.19894         2.03501    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.83622535     iterations=    15 aa      2.22440       -0.991251        -1.22392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89825853     iterations=     8 aa    -0.629231         1.44833         2.50950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89825853     iterations=     8 aa     -1.29890        -1.59285        0.468296    
guidesymopt> BEST orientation guidesym value     -21.83622535     for aa      2.224401797       -0.9912506753        -1.223916433     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2615681     RMS=    0.7733544491E-02
guidesymcheck> mean and sd:         0.3363251201        0.3723150298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.3339906674        2.3339906674       -3.5309328863
guidesymcheck> mean and sd:         0.3225455145        0.3220657095 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.3365059768        1.7394935506       -3.4882583207
      42        1.5464395137        2.0029749967       -3.7240337044
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16627 E=     -119.0880876845 steps=   80 RMS= 0.58635E-02                               t=     1020.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16628 E=     -119.4623713346 steps=   99 RMS= 0.70638E-02                               t=     1020.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16629 E=    -119.219038923978     steps=   80 RMS= 0.79751E-02 Markov E=    -120.261568060254     t=     1020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16630 E=    -120.384710449679     steps=   74 RMS= 0.44257E-02 Markov E=    -120.261568060254     t=     1020.9
guidesymopt> initial guidesym value for identity orientation=    -20.87786921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89182329    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55270776     iterations=    11 aa    -0.990499E-01     2.31920         1.01607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85525528     iterations=    12 aa     0.631458        0.787401        -2.26431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83980380     iterations=     7 aa     -1.92832       -0.608201       -0.263078    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.55270776     iterations=    12 aa    -0.689586       -0.746873        0.217141    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.55270776     iterations=    17 aa      1.87229         1.02960       -0.239951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89182329     iterations=    10 aa     -1.60835        -2.72437        0.295309E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60712572     iterations=     6 aa    -0.680638        0.749738         1.34446    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36851745     iterations=    14 aa     0.261650         1.16296         2.84731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72673647     iterations=    11 aa     0.386908        -1.76036        -1.76062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89182329     iterations=    16 aa     0.201530E-01   -0.229984E-01     1.10903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77127169     iterations=     8 aa     -1.90478        0.572456        0.588736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89182329     iterations=    14 aa     0.641844         3.04765       -0.164600E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69542149     iterations=    11 aa      1.81752       -0.675871        0.884966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89182329     iterations=    17 aa     -3.12878       -0.250559        0.454067E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83051755     iterations=    13 aa     -1.69365         1.40260        0.294066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52758617     iterations=    17 aa      1.48338         2.66691        0.861060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72673647     iterations=    12 aa      1.50703        0.268053        0.626965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89182329     iterations=    10 aa     -2.70406         1.56230        0.350010E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26084246     iterations=     8 aa     -3.05920        0.514314        0.849313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69542149     iterations=    23 aa    -0.773626         1.04548        0.113536    
guidesymopt> BEST orientation guidesym value     -21.55270776     for aa    -0.9904988750E-01     2.319201744         1.016068585     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3847104     RMS=    0.4425730413E-02
guidesymcheck> mean and sd:         0.3750188005        0.4205204615 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.9046518698        1.9046518698       -3.7300362195
      25        2.4306918249        2.4306918249       -3.4970135037
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16631 E=     -120.0713305717 steps=   98 RMS= 0.67540E-02                               t=     1021.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16632 E=     -120.3846498069 steps=   60 RMS= 0.57810E-02                               t=     1021.0
guidesymcheck> mean and sd:         0.3484208223        0.3088844534 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16633 E=    -119.609297948488     steps=   79 RMS= 0.77029E-02 Markov E=    -120.384710449679     t=     1021.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16634 E=    -120.589783768369     steps=   93 RMS= 0.67699E-02 Markov E=    -120.384710449679     t=     1021.1
guidesymopt> initial guidesym value for identity orientation=    -20.59503376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65864974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53896311     iterations=    13 aa     -1.28836         1.29574       -0.936647    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.56213028     iterations=     9 aa     0.620142         2.08900        0.643391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65780362     iterations=     8 aa     -2.26634       -0.255518       -0.362124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87656482     iterations=     9 aa     0.634704         1.04475        0.912583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68936913     iterations=    11 aa     -1.63802        -2.16453         1.83430    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.56213028     iterations=     9 aa      1.67409         1.28641       -0.950278E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45300463     iterations=     7 aa     0.794214        0.132924E-01    0.367015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53896311     iterations=     8 aa      1.18310         1.03195         1.39666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99529458     iterations=    15 aa     -2.39230        0.179884        0.869360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12215885     iterations=    21 aa     -1.00200       -0.555996         2.24685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36354446     iterations=    23 aa     0.311256        -1.40672        -2.34687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99529458     iterations=    12 aa    -0.174172E-01   -0.971064        -1.24392    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.56213028     iterations=    12 aa      2.24155       -0.864820        -1.21607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68936913     iterations=    11 aa    -0.696738        -1.37124        -2.16060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48972106     iterations=    11 aa      1.54630        0.395573        0.935853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12215885     iterations=    14 aa      1.43271         2.65953         1.41336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57954353     iterations=    15 aa    -0.920841         3.02693       -0.768252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45300463     iterations=     6 aa    -0.954294         2.39268       -0.911359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87656482     iterations=    13 aa     -1.75844         1.55288        -1.46944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54960276     iterations=     8 aa    -0.633884E-01    -2.26788        -2.02532    
guidesymopt> BEST orientation guidesym value     -21.56213028     for aa      2.241552733       -0.8648202768        -1.216071108     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5897838     RMS=    0.6769874181E-02
guidesymcheck> mean and sd:         0.3366899863        0.2871276431 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.2005966647        1.2005966647       -3.4277096582
      26        1.3585684052        1.3585684052       -3.8071134405
guidesymcheck> suggest replacing atom       26 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16635 E=     -119.6389580222 steps=  108 RMS= 0.68238E-02                               t=     1021.2
guidesymcheck> suggest replacing atom       64 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16636 E=     -120.1364365961 steps=   87 RMS= 0.75730E-02                               t=     1021.3
guidesymcheck> mean and sd:         0.3474869871        0.2991528542 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.2667468742        2.4673435389       -3.1850418981
      22        1.3206832372        1.6856795921       -3.5684894206
guidesymcheck> suggest replacing atom       22 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16637 E=     -119.5191008527 steps=  105 RMS= 0.54113E-02                               t=     1021.3
guidesymcheck> suggest replacing atom       64 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16638 E=     -120.5892105194 steps=   64 RMS= 0.71333E-02                               t=     1021.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16639 E=    -120.775046336455     steps=   82 RMS= 0.75433E-02 Markov E=    -120.589783768369     t=     1021.4
guidesymopt> initial guidesym value for identity orientation=    -20.37049306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67963126    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93439205     iterations=    11 aa     0.677332         2.35502       -0.952281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67963126     iterations=    14 aa     0.568020        -1.25196        -2.84009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75247799     iterations=     9 aa     -2.50840        0.735410        -1.05465    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53473937     iterations=     8 aa      2.16271         2.04108        0.135903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15272784     iterations=    14 aa      2.26727       -0.643537E-01    0.830421    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15272784     iterations=    13 aa      2.20886       -0.317490        0.708627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53473937     iterations=     6 aa    -0.167281        0.143987        -1.91745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48520191     iterations=     9 aa     -1.45224       -0.304459         2.27961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53473937     iterations=     9 aa      2.61940        -1.46007       -0.195037    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59368383     iterations=    10 aa    -0.900045       -0.529104       -0.407157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71471176     iterations=    13 aa     0.740882       -0.446184        -2.81501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93439205     iterations=     8 aa    -0.651707         2.18308       -0.399580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75247799     iterations=    13 aa     0.157604        0.850145        0.963376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15272784     iterations=    17 aa     0.907861        -1.97635       -0.436096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67963126     iterations=     9 aa     0.364131        0.919406         1.40762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48520191     iterations=    13 aa     -1.25196        -1.90373        -1.23808    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.59368383     iterations=    13 aa    -0.668341       -0.794367        0.210430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48389249     iterations=     7 aa     -2.28194        0.692442       -0.143140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15272784     iterations=    10 aa      1.34748         2.72835         1.58370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70615496     iterations=     6 aa     -2.17779       -0.238100        -1.86026    
guidesymopt> BEST orientation guidesym value     -21.59368383     for aa    -0.9000453490       -0.5291044496       -0.4071573212     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7750463     RMS=    0.7543303609E-02
guidesymcheck> mean and sd:         0.3404561936        0.3063683282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3917031299        1.3917031299       -3.4440892586
guidesymcheck> mean and sd:         0.3351006213        0.2877665379 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16640 E=    -120.752133402253     steps=   74 RMS= 0.57737E-02 Markov E=    -120.775046336455     t=     1021.5
guidesymopt> initial guidesym value for identity orientation=    -20.45990867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20005886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43490667     iterations=     8 aa     0.902199        -1.95271        -1.26156    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84715079     iterations=     7 aa     0.236183        -2.61571        0.524456    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.69183802     iterations=     8 aa     -1.16705        0.191484        -1.65798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43490667     iterations=     6 aa      1.72368       -0.887929       -0.432611    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58705325     iterations=    21 aa    -0.432730        -1.80961        -1.15743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50798655     iterations=     6 aa     0.127537       -0.535724E-01    -1.15772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20005886     iterations=    14 aa      1.76985        -1.23222        0.145019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20005886     iterations=    13 aa      2.30423        0.244698        0.929130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58705325     iterations=     8 aa     0.412200        -1.68538       -0.479627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66375032     iterations=    10 aa     0.181651         2.09285       -0.700392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55352971     iterations=     8 aa     0.336935E-01    -1.04140        -2.60740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52751814     iterations=    10 aa     -2.86014        0.895442E-01   -0.191030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75770391     iterations=     7 aa     -1.46085        -1.40043        0.319503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02752258     iterations=    10 aa      2.00948         1.90027        -1.30511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20005886     iterations=    11 aa     0.358918        -2.23040       -0.763584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02752258     iterations=     8 aa      1.08519        0.519225         2.47951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60245036     iterations=    20 aa    -0.109477       -0.133937       -0.761348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75770391     iterations=    11 aa      1.04105        -2.34750         1.62483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84715079     iterations=    14 aa     0.423733        0.437177       -0.323802    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.69183802     iterations=    10 aa    -0.453174       -0.953701        0.666691    
guidesymopt> BEST orientation guidesym value     -21.69183802     for aa    -0.4531737033       -0.9537009348        0.6666910709     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7521334     RMS=    0.5773652990E-02
guidesymcheck> mean and sd:         0.3349880131        0.2991820391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3922903029        1.3922903029       -3.4438459156
guidesymcheck> mean and sd:         0.3348160608        0.2885397847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16641 E=    -119.857348101177     steps=   81 RMS= 0.72178E-02 Markov E=    -120.752133402253     t=     1021.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16642 E=    -120.754237506388     steps=   65 RMS= 0.67274E-02 Markov E=    -120.752133402253     t=     1021.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16643 E=    -120.753026957279     steps=  119 RMS= 0.73113E-02 Markov E=    -120.754237506388     t=     1021.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16644 E=    -119.961725847563     steps=   75 RMS= 0.73187E-02 Markov E=    -120.753026957279     t=     1021.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16645 E=    -120.227037068203     steps=   75 RMS= 0.64246E-02 Markov E=    -120.753026957279     t=     1021.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16646 E=    -119.916735773028     steps=   72 RMS= 0.67444E-02 Markov E=    -120.753026957279     t=     1021.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16647 E=    -120.532500368820     steps=  132 RMS= 0.66297E-02 Markov E=    -120.753026957279     t=     1021.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16648 E=    -120.379675615164     steps=   61 RMS= 0.71449E-02 Markov E=    -120.753026957279     t=     1021.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16649 E=    -120.163978053029     steps=  109 RMS= 0.71482E-02 Markov E=    -120.753026957279     t=     1022.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16650 E=    -118.982182283524     steps=  100 RMS= 0.78208E-02 Markov E=    -120.753026957279     t=     1022.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16651 E=    -120.398178552203     steps=  161 RMS= 0.73943E-02 Markov E=    -120.753026957279     t=     1022.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16652 E=    -119.293704362857     steps=  160 RMS= 0.76198E-02 Markov E=    -120.753026957279     t=     1022.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16653 E=    -119.482560265444     steps=  102 RMS= 0.78448E-02 Markov E=    -120.753026957279     t=     1022.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16654 E=    -119.964784565626     steps=  120 RMS= 0.62953E-02 Markov E=    -120.753026957279     t=     1022.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16655 E=    -119.948974888387     steps=   85 RMS= 0.72961E-02 Markov E=    -120.753026957279     t=     1022.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16656 E=    -118.433704042544     steps=  109 RMS= 0.63987E-02 Markov E=    -120.753026957279     t=     1022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16657 E=    -120.763196464854     steps=   70 RMS= 0.61969E-02 Markov E=    -120.753026957279     t=     1022.5
guidesymopt> initial guidesym value for identity orientation=    -20.56491308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25181599    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12606598     iterations=    11 aa     -1.73118         1.46589        0.226114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85972083     iterations=     8 aa     0.678827        0.499442       -0.461205    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.69785700     iterations=    12 aa      1.28787         1.67640        0.179821    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.69785700     iterations=     8 aa     -1.04690       -0.256805       -0.951233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70095406     iterations=    18 aa      2.47547         1.70539       -0.170232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12606598     iterations=     9 aa     0.645921       -0.607478        0.299502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52594367     iterations=    10 aa     -1.21363        0.792771        0.671737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51404278     iterations=    10 aa    -0.290122       -0.615208        0.283815    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88488715     iterations=     9 aa     0.485394        0.426559       -0.522448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88488715     iterations=     8 aa     -1.89528        -1.65704       -0.224482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46024316     iterations=    11 aa     -2.47293        -1.52672       -0.581147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73742412     iterations=    10 aa    -0.706698        -1.10421        -1.81588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74355962     iterations=     8 aa      1.27009        -1.40398         1.19355    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.69785700     iterations=    17 aa    -0.774713       -0.683398       -0.772840E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52594367     iterations=    12 aa     -2.00954        -1.30429        -2.04983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12606598     iterations=    13 aa     -1.66174         1.53869        0.179118    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.69785700     iterations=    19 aa     -1.13336        0.548982E-02    -1.38988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25181599     iterations=    12 aa     -1.10310       -0.862441         2.51637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25181599     iterations=    26 aa     -1.09660        0.182795E-01     1.34547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25181599     iterations=    15 aa    -0.653450        0.767321       -0.196936    
guidesymopt> BEST orientation guidesym value     -21.69785700     for aa     -1.133364044        0.5489821748E-02    -1.389879001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7631965     RMS=    0.6196917755E-02
guidesymcheck> mean and sd:         0.3354673086        0.3024707910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4421498879        1.4421498879       -3.4409358067
guidesymcheck> mean and sd:         0.3385993767        0.2982065191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.2515024976        1.2699363509       -3.3567493531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16658 E=    -120.258716481536     steps=  110 RMS= 0.62871E-02 Markov E=    -120.763196464854     t=     1022.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16659 E=    -119.455172494580     steps=  125 RMS= 0.79304E-02 Markov E=    -120.763196464854     t=     1022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16660 E=    -120.025672742633     steps=   82 RMS= 0.72333E-02 Markov E=    -120.763196464854     t=     1022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16661 E=    -120.762553794306     steps=   77 RMS= 0.79858E-02 Markov E=    -120.763196464854     t=     1022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16662 E=    -120.413868511782     steps=  138 RMS= 0.77761E-02 Markov E=    -120.762553794306     t=     1022.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16663 E=    -120.762976965655     steps=   69 RMS= 0.64651E-02 Markov E=    -120.762553794306     t=     1022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16664 E=    -119.386287272554     steps=   72 RMS= 0.79577E-02 Markov E=    -120.762976965655     t=     1022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16665 E=    -120.762836866976     steps=   67 RMS= 0.79914E-02 Markov E=    -120.762976965655     t=     1022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16666 E=    -120.074349449845     steps=  106 RMS= 0.78488E-02 Markov E=    -120.762836866976     t=     1023.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16667 E=    -119.084733757258     steps=   95 RMS= 0.74962E-02 Markov E=    -120.762836866976     t=     1023.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16668 E=    -119.833382057627     steps=  119 RMS= 0.74420E-02 Markov E=    -120.762836866976     t=     1023.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16669 E=    -120.677101456545     steps=   85 RMS= 0.67417E-02 Markov E=    -120.762836866976     t=     1023.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16670 E=    -118.800529134893     steps=  131 RMS= 0.77542E-02 Markov E=    -120.762836866976     t=     1023.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16671 E=    -120.432188093681     steps=  177 RMS= 0.73399E-02 Markov E=    -120.762836866976     t=     1023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16672 E=    -119.927628244349     steps=   76 RMS= 0.73388E-02 Markov E=    -120.762836866976     t=     1023.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16673 E=    -120.711155074122     steps=  111 RMS= 0.45625E-02 Markov E=    -120.762836866976     t=     1023.4
guidesymopt> initial guidesym value for identity orientation=    -20.49410703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11095549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32606769     iterations=     8 aa     -1.71781       -0.258898         2.08450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59891064     iterations=    14 aa     0.918775E-01   -0.113137         1.54217    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11095549     iterations=    12 aa      1.33771         2.71600         1.57003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71402949     iterations=    11 aa     -2.01407        0.577925        0.612076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32606769     iterations=    10 aa    -0.271399         1.33442       -0.378378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70315504     iterations=    10 aa      1.01264        0.534548       -0.506981E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11095549     iterations=    10 aa      2.23134       -0.238394        0.721364    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11095549     iterations=    18 aa      2.20196       -0.349291        0.666490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07261809     iterations=     6 aa     0.586896       -0.662088        0.144926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42981253     iterations=     8 aa    -0.413399        -1.18560       -0.399672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70315504     iterations=     7 aa     -1.93209       -0.552328       -0.302530    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.56222133     iterations=     9 aa    -0.804720         2.28526         1.26288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71402949     iterations=    10 aa      1.23378        0.111322         1.53130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07261809     iterations=    11 aa    -0.711446       -0.929021        -2.38362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40303973     iterations=     7 aa    -0.792180        -1.98522         1.44958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70315504     iterations=    14 aa     -1.87104         1.37515        -1.36469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63928254     iterations=    11 aa     -2.43873        0.361743        -2.02723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43652562     iterations=    21 aa    -0.153068        -2.31836        -2.05124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30051951     iterations=    10 aa      1.25839        -1.41774        -1.63266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07261809     iterations=    18 aa     0.484631       -0.739994       -0.126764    
guidesymopt> BEST orientation guidesym value     -21.56222133     for aa    -0.8047199573         2.285259732         1.262875874     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7111551     RMS=    0.4562542721E-02
guidesymcheck> mean and sd:         0.3358877165        0.2847681273 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.2220429943        1.2220429943       -3.4130908890
guidesymcheck> mean and sd:         0.3283846578        0.2826551292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5375344101        2.7595774044       -3.4130908890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16674 E=    -120.716093839271     steps=   60 RMS= 0.71689E-02 Markov E=    -120.711155074122     t=     1023.5
guidesymopt> initial guidesym value for identity orientation=    -20.47649966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10966949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71387351     iterations=     8 aa     -1.66940        -1.93142       -0.595810E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10966949     iterations=    13 aa      1.46701        -1.55808       -0.501322E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75499585     iterations=     8 aa     -2.09042        -1.40067         1.50651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75499585     iterations=     7 aa     -2.11847        -1.30545         1.47716    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10966949     iterations=    19 aa      2.15130         1.45545         1.39301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30492980     iterations=     8 aa      2.89878       -0.802167       -0.853124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62572551     iterations=    11 aa     0.877845        0.158485       -0.542819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69607202     iterations=     8 aa      1.23015        -1.44392         1.15717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50598152     iterations=    15 aa     -1.80601       -0.139427        0.347264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75499585     iterations=    12 aa     -1.91533        -1.84381         1.62396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72791885     iterations=    10 aa    -0.474118E-01     1.38061         1.88437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50598152     iterations=     8 aa    -0.958212        -2.00442         1.69827    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10966949     iterations=    12 aa      2.31007        0.279197        0.992507    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.54419115     iterations=    11 aa     -1.12416       -0.505354E-01    -1.28387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39950212     iterations=    11 aa     0.269595        -1.76386        -1.61162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10966949     iterations=    21 aa     0.670138        -2.08930       -0.563023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10966949     iterations=    13 aa      2.31084        0.291568        0.997650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36831654     iterations=    11 aa      1.00072         1.38221        -1.92741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69607202     iterations=    14 aa    -0.300369         1.38777        0.527533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10966949     iterations=     8 aa    -0.659387E-01     1.08953        -1.34061    
guidesymopt> BEST orientation guidesym value     -21.54419115     for aa     -1.124160815       -0.5053537039E-01    -1.283867731     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7160938     RMS=    0.7168921460E-02
guidesymcheck> mean and sd:         0.3311198660        0.2897371720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5752751531        1.5752751531       -3.4317930420
guidesymcheck> mean and sd:         0.3346752014        0.2812819930 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16675 E=    -120.753839594770     steps=   90 RMS= 0.65523E-02 Markov E=    -120.716093839271     t=     1023.6
guidesymopt> initial guidesym value for identity orientation=    -20.07674695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31829506    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49246945     iterations=     7 aa     -1.98503       -0.267230       -0.462222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32574896     iterations=    17 aa     0.865125        -1.94458       -0.944068    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54614355     iterations=     6 aa    -0.198462        -1.02322        -1.61102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32018432     iterations=    14 aa      1.64648       -0.500223       -0.362317    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71718108     iterations=     7 aa     0.792608         1.12899        -2.40443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33294441     iterations=    19 aa     -1.49572        -2.46544        0.294816    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30438592     iterations=    14 aa     0.631399        -1.19477         2.33219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71718108     iterations=     8 aa      1.13762        -1.79710       -0.216010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32574896     iterations=    10 aa    -0.567416         1.09963        -1.22834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08486448     iterations=    14 aa     0.592392        0.187412        -2.92377    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30438592     iterations=    15 aa     -1.12208        0.814125        -2.42385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57111824     iterations=     9 aa      1.11816         2.14588        -1.43012    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33294441     iterations=     9 aa     -1.85489        -2.17676        0.232586    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30438592     iterations=    15 aa     0.524314        -1.19932         2.20898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57314245     iterations=    14 aa    -0.367706        0.643818         2.38613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49246945     iterations=    11 aa     0.298484        -2.31849         1.44476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33294441     iterations=    10 aa     0.298117        0.106979        0.273627E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07987875     iterations=    14 aa     0.365207        0.858891         2.41742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08486448     iterations=    11 aa    -0.479604        0.149443         2.04518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08477270     iterations=     8 aa      1.95441       -0.612952        -1.84653    
guidesymopt> BEST orientation guidesym value     -21.30438592     for aa     0.6313990692        -1.194767410         2.332187742     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7538396     RMS=    0.6552310451E-02
guidesymcheck> mean and sd:         0.3656102951        0.3329995837 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.3789341299        1.3789341299       -3.4922620089
      26        1.6368847926        1.6368847926       -3.5174287507
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16676 E=     -119.5764381966 steps=   94 RMS= 0.75212E-02                               t=     1023.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16677 E=     -119.4348114859 steps=   65 RMS= 0.65600E-02                               t=     1023.7
guidesymcheck> mean and sd:         0.3613909987        0.3059367919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3219432118        2.0596332382       -3.8181597964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16678 E=    -119.976402192049     steps=  122 RMS= 0.74447E-02 Markov E=    -120.753839594770     t=     1023.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16679 E=    -120.829249035387     steps=   97 RMS= 0.78377E-02 Markov E=    -120.753839594770     t=     1023.8
guidesymopt> initial guidesym value for identity orientation=    -19.96879624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34125596    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64476168     iterations=    10 aa    -0.202768        0.663463         1.93648    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64476168     iterations=     8 aa     -2.00911         2.36020       -0.923199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34125596     iterations=    10 aa     0.870002        0.110266       -0.605652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63630365     iterations=     7 aa     -1.36902        0.975415         1.70421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17999094     iterations=    15 aa     0.233421       -0.378911        -2.62622    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64476168     iterations=    17 aa     -1.63442        -1.96451        0.840753E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64476168     iterations=    17 aa     -2.38442        -1.02357       -0.347929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16540703     iterations=    10 aa      2.52042        -1.68335       -0.598715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15250211     iterations=     7 aa     0.638600        -2.40761        -1.33328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46351689     iterations=    12 aa     0.517577       -0.778219       -0.172260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22981022     iterations=     8 aa     0.469472E-01    -2.28142        -1.95929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97851204     iterations=    16 aa     -1.77467        0.102389E-01    -2.41952    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64476168     iterations=     9 aa     0.537419        0.270446       -0.775948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34125596     iterations=     9 aa    -0.657436        -2.35003        0.842530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16884159     iterations=    13 aa     -1.07333         1.87745        -1.52245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43312424     iterations=    16 aa      1.07275        0.409321       -0.253248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16884159     iterations=    11 aa     -1.54185        -1.09510        0.714410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07115897     iterations=    11 aa    -0.312993         2.09931        -1.68616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09888051     iterations=     9 aa     -1.12819        0.249616       -0.942383    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04904332     iterations=     8 aa     0.260700        -1.18351         1.85424    
guidesymopt> BEST orientation guidesym value     -21.04904332     for aa     0.2606995224        -1.183506076         1.854241178     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8292490     RMS=    0.7837704278E-02
guidesymcheck> mean and sd:         0.3901628184        0.3330892164 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.4187365138        1.4187365138       -3.4931095343
      26        1.5871708573        1.5871708573       -3.5240983325
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16680 E=     -119.7635373805 steps=   91 RMS= 0.75022E-02                               t=     1023.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16681 E=     -119.6070635742 steps=   73 RMS= 0.47530E-02                               t=     1024.0
guidesymcheck> mean and sd:         0.3950699525        0.3293980457 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16682 E=    -118.805951946779     steps=   95 RMS= 0.68345E-02 Markov E=    -120.829249035387     t=     1024.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16683 E=    -119.628371803424     steps=  101 RMS= 0.65906E-02 Markov E=    -120.829249035387     t=     1024.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16684 E=    -119.598049128266     steps=   94 RMS= 0.76036E-02 Markov E=    -120.829249035387     t=     1024.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16685 E=    -120.233648728920     steps=  103 RMS= 0.72090E-02 Markov E=    -120.829249035387     t=     1024.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16686 E=    -119.950309952523     steps=  122 RMS= 0.55590E-02 Markov E=    -120.829249035387     t=     1024.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16687 E=    -120.040281793352     steps=   83 RMS= 0.64133E-02 Markov E=    -120.829249035387     t=     1024.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16688 E=    -120.529661633665     steps=   69 RMS= 0.60509E-02 Markov E=    -120.829249035387     t=     1024.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16689 E=    -117.982894411610     steps=   87 RMS= 0.77537E-02 Markov E=    -120.829249035387     t=     1024.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16690 E=    -120.138214301287     steps=  131 RMS= 0.79403E-02 Markov E=    -120.829249035387     t=     1024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16691 E=    -120.752759218932     steps=   64 RMS= 0.68691E-02 Markov E=    -120.829249035387     t=     1024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16692 E=    -121.001198821026     steps=   84 RMS= 0.71256E-02 Markov E=    -120.829249035387     t=     1024.6
guidesymopt> initial guidesym value for identity orientation=    -20.06222661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44089576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21074873     iterations=     9 aa      1.20576        0.186876        -1.51233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12501866     iterations=    15 aa     0.502735        -1.71016        -1.40044    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66271531     iterations=    18 aa     -1.82155        0.741419        0.529047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20754915     iterations=    12 aa     -3.03153        0.647641        0.600762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12501866     iterations=    24 aa    -0.976497        -1.84648         2.10354    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96520048     iterations=    12 aa     0.374942         2.18113        0.724158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19251810     iterations=    15 aa     -1.37393         2.64713       -0.317866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51143373     iterations=    15 aa    -0.624480        0.902395         2.52437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51143373     iterations=    11 aa     0.923021       -0.701450        -2.71286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19673859     iterations=     7 aa    -0.890967E-01   -0.234773       -0.392366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52311171     iterations=     8 aa      1.75173        -1.08374       -0.212695    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96520048     iterations=    13 aa      2.23680        -1.09293        -1.31081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96520048     iterations=    10 aa     -1.11550       -0.174877E-01    -1.37445    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21664417     iterations=    12 aa     0.448343        -1.55086        0.126204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04354102     iterations=    11 aa      1.29462       -0.331900       -0.578759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58973430     iterations=     6 aa    -0.305887        0.666007         2.31029    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96520048     iterations=    13 aa     -1.11567        0.928561        -2.58431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47256807     iterations=     5 aa      1.06645       -0.652851E-01     1.57190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55479534     iterations=     9 aa      2.19354       -0.533482         1.97018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55479534     iterations=     9 aa      1.51121        -1.23024         1.45429    
guidesymopt> BEST orientation guidesym value     -20.96520048     for aa      2.236801423        -1.092932823        -1.310808874     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0011988     RMS=    0.7125555350E-02
guidesymcheck> mean and sd:         0.4075539965        0.3348490086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3885396597        0.3183939977 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.4378772308        1.7932789709       -3.7035474970
      26        1.5184793655        2.8604463856       -3.5140317337
guidesymcheck> suggest replacing atom       26 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16693 E=     -119.2247670413 steps=   65 RMS= 0.71872E-02                               t=     1024.6
guidesymcheck> suggest replacing atom        4 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16694 E=     -120.3609409664 steps=  127 RMS= 0.64631E-02                               t=     1024.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16695 E=    -120.061526148554     steps=  122 RMS= 0.69517E-02 Markov E=    -121.001198821026     t=     1024.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16696 E=    -120.348463523397     steps=   86 RMS= 0.68548E-02 Markov E=    -121.001198821026     t=     1024.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16697 E=    -118.527950131086     steps=   87 RMS= 0.69441E-02 Markov E=    -121.001198821026     t=     1024.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16698 E=    -119.643624703603     steps=  114 RMS= 0.75963E-02 Markov E=    -121.001198821026     t=     1024.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16699 E=    -121.095068091170     steps=   94 RMS= 0.60061E-02 Markov E=    -121.001198821026     t=     1025.0
guidesymopt> initial guidesym value for identity orientation=    -20.15219647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47307382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27791266     iterations=     8 aa    -0.155278E-02   -0.129328         2.04150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04583879     iterations=    28 aa    -0.221191         1.63138         1.10330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25267850     iterations=    11 aa     0.675724        -1.90861        -1.56069    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63105573     iterations=    11 aa     -1.07242        0.596722E-01     1.37555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01027111     iterations=    11 aa    -0.322694         2.16507        -2.20028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48871496     iterations=    12 aa     0.961588        -1.93242       -0.773195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61703860     iterations=    17 aa     0.257493        0.502832        0.510501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25451660     iterations=     9 aa      2.15770       -0.110916         1.60502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30830321     iterations=     8 aa     -2.35202        0.899684        0.459556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25113332     iterations=     8 aa     -2.25410        0.908585       -0.831678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12621533     iterations=    10 aa     -2.81775       -0.422547E-01   -0.167487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05840689     iterations=    13 aa     0.828003        -2.23827        0.275019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55157765     iterations=    12 aa    -0.919980        -1.38062        -2.29468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25451660     iterations=     9 aa      1.79978       -0.790964         1.16649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25451660     iterations=    18 aa     -1.14421        0.844313         1.03816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08498691     iterations=     5 aa     -1.77046        0.522442       -0.496046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05840689     iterations=    14 aa     0.210742        0.758064       -0.641866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55157765     iterations=     9 aa      1.27975         2.00803        -1.65301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27791266     iterations=     7 aa      2.33892        -2.04050       -0.159423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47307382     iterations=    14 aa     -2.03687         2.05305        -1.28622    
guidesymopt> BEST orientation guidesym value     -20.63105573     for aa     -1.072423249        0.5967219098E-01     1.375552754     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0950681     RMS=    0.6006127690E-02
guidesymcheck> mean and sd:         0.4793622263        0.3278183104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6410265622        1.6410265622       -3.0440917589
guidesymcheck> mean and sd:         0.4865091056        0.3427255473 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16700 E=    -119.353481852599     steps=   85 RMS= 0.65767E-02 Markov E=    -121.095068091170     t=     1025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16701 E=    -121.008790738137     steps=  142 RMS= 0.73926E-02 Markov E=    -121.095068091170     t=     1025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16702 E=    -120.158563835606     steps=   98 RMS= 0.58292E-02 Markov E=    -121.095068091170     t=     1025.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16703 E=    -119.394657087083     steps=   78 RMS= 0.74533E-02 Markov E=    -121.095068091170     t=     1025.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16704 E=    -119.802227681591     steps=   76 RMS= 0.67548E-02 Markov E=    -121.095068091170     t=     1025.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16705 E=    -120.623256498927     steps=   80 RMS= 0.58134E-02 Markov E=    -121.095068091170     t=     1025.3
guidesymopt> initial guidesym value for identity orientation=    -20.10954408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69695614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67226061     iterations=    22 aa     0.342838        0.443964        0.138991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98289541     iterations=     7 aa     -1.33697         2.20753         1.38523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00481395     iterations=     8 aa     0.413796         1.03706       -0.700990    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44488883     iterations=     7 aa      1.72272         1.48629        -1.41594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32976897     iterations=     8 aa      2.49301        0.335059       -0.581900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33565335     iterations=     7 aa     -2.31749        -1.69780        0.787743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66888475     iterations=     8 aa     -1.74886         1.40251        -1.52097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78401833     iterations=    16 aa     -1.67216        0.755767         1.97327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73920469     iterations=    10 aa      1.90781       -0.751752        0.139244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69695614     iterations=    17 aa    -0.146058E-01    -2.42691        0.739656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73920469     iterations=     9 aa     -1.15076       -0.349879         1.39238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44518966     iterations=     7 aa      2.03494        -2.31057       -0.266747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69695614     iterations=    15 aa     0.317383        0.798077        0.712829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73920469     iterations=     9 aa     -1.10472       -0.673663         1.82690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98289541     iterations=     7 aa    -0.786305E-01    -1.09172         1.33034    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98289541     iterations=    10 aa      2.01641        0.801751       -0.451637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31401067     iterations=    11 aa    -0.616151         2.22954        -1.74710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54618315     iterations=     9 aa     -1.52692        0.275159        -1.83915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66605058     iterations=    16 aa     -1.00812         1.95767       -0.208542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66605058     iterations=     8 aa     0.887626         2.27672        -1.07587    
guidesymopt> BEST orientation guidesym value     -20.98289541     for aa     -1.336969645         2.207528323         1.385225716     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6232565     RMS=    0.5813380212E-02
guidesymcheck> mean and sd:         0.4281939464        0.3526011074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5678853395        1.5678853395       -3.7974480820
guidesymcheck> mean and sd:         0.4102736746        0.3184090096 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16706 E=    -119.644675507772     steps=  170 RMS= 0.63358E-02 Markov E=    -120.623256498927     t=     1025.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16707 E=    -120.099174101676     steps=   98 RMS= 0.75848E-02 Markov E=    -120.623256498927     t=     1025.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16708 E=    -119.993446841788     steps=   63 RMS= 0.69491E-02 Markov E=    -120.623256498927     t=     1025.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16709 E=    -118.806545556612     steps=   98 RMS= 0.68296E-02 Markov E=    -120.623256498927     t=     1025.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16710 E=    -119.270263370286     steps=   69 RMS= 0.61829E-02 Markov E=    -120.623256498927     t=     1025.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16711 E=    -120.441925436540     steps=  115 RMS= 0.72857E-02 Markov E=    -120.623256498927     t=     1025.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16712 E=    -121.112699715800     steps=   84 RMS= 0.68721E-02 Markov E=    -120.623256498927     t=     1025.8
guidesymopt> initial guidesym value for identity orientation=    -20.10160457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64469515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47810328     iterations=    10 aa     -2.34075        0.947031E-01    -1.07405    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30873089     iterations=    12 aa     0.778547         1.64369        0.756792    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86212012     iterations=     7 aa    -0.967844       -0.166565         1.83512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55283845     iterations=    13 aa    -0.904982       -0.959582        -2.54194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39016555     iterations=     9 aa    -0.632888        -1.38810        -2.06232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47810328     iterations=    14 aa     -2.21518       -0.402704       -0.850388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32316723     iterations=    14 aa     0.303732E-01     2.03828        -2.28176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27138272     iterations=     7 aa    -0.581970         2.25061        -1.74715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10508100     iterations=     9 aa     0.214278         1.89705        0.119086E-03
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96352521     iterations=    15 aa      1.65046        -2.40819        -1.54065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28812061     iterations=    12 aa     0.848177        -1.59154        0.250589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86212012     iterations=    12 aa    -0.776619        -1.33434         3.32282    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96352521     iterations=    11 aa     0.976568E-01    -1.11006         1.61495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32316723     iterations=    11 aa     -1.36399       -0.655216        0.839307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55283845     iterations=    20 aa     0.619179         2.30910       -0.975262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05224222     iterations=     7 aa    -0.116674         1.66737        0.975989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21289064     iterations=    11 aa     -1.39659        0.581993        0.955018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06378878     iterations=    13 aa      1.84876        -1.63898        0.729987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86212012     iterations=    23 aa      2.01251        -1.15744        0.297653    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96352521     iterations=    15 aa      2.19734        0.416446       -0.659282    
guidesymopt> BEST orientation guidesym value     -20.96352521     for aa      1.650455860        -2.408190123        -1.540654415     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1126997     RMS=    0.6872062660E-02
guidesymcheck> mean and sd:         0.4175397685        0.3369344497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4821158200        1.4821158200       -3.5218898653
guidesymcheck> mean and sd:         0.3913920300        0.2868750909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16713 E=    -120.331914678477     steps=  148 RMS= 0.78579E-02 Markov E=    -121.112699715800     t=     1025.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16714 E=    -120.587602781084     steps=  119 RMS= 0.63448E-02 Markov E=    -121.112699715800     t=     1026.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16715 E=    -120.335766463065     steps=   83 RMS= 0.72142E-02 Markov E=    -121.112699715800     t=     1026.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16716 E=    -121.112414911810     steps=   70 RMS= 0.69701E-02 Markov E=    -121.112699715800     t=     1026.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16717 E=    -119.678468032928     steps=   81 RMS= 0.72081E-02 Markov E=    -121.112414911810     t=     1026.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16718 E=    -119.318678509462     steps=  110 RMS= 0.65979E-02 Markov E=    -121.112414911810     t=     1026.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16719 E=    -120.320655791821     steps=   58 RMS= 0.78170E-02 Markov E=    -121.112414911810     t=     1026.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16720 E=    -119.670628252703     steps=   88 RMS= 0.56712E-02 Markov E=    -121.112414911810     t=     1026.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16721 E=    -120.066520466817     steps=   84 RMS= 0.72820E-02 Markov E=    -121.112414911810     t=     1026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16722 E=    -119.518285003329     steps=   78 RMS= 0.74392E-02 Markov E=    -121.112414911810     t=     1026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16723 E=    -120.157071340999     steps=   58 RMS= 0.67234E-02 Markov E=    -121.112414911810     t=     1026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16724 E=    -119.239162438953     steps=   93 RMS= 0.66673E-02 Markov E=    -121.112414911810     t=     1026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16725 E=    -120.085449128259     steps=  119 RMS= 0.65755E-02 Markov E=    -121.112414911810     t=     1026.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16726 E=    -120.670361536799     steps=  123 RMS= 0.71793E-02 Markov E=    -121.112414911810     t=     1026.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16727 E=    -119.827856761334     steps=   79 RMS= 0.67307E-02 Markov E=    -121.112414911810     t=     1026.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16728 E=    -121.065287891539     steps=   63 RMS= 0.62270E-02 Markov E=    -121.112414911810     t=     1026.6
guidesymopt> initial guidesym value for identity orientation=    -20.07693442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82307216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13634975     iterations=    15 aa     -1.45296       -0.566983        0.294354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66142957     iterations=    17 aa     0.438234        0.360175       -0.336493    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82307216     iterations=    16 aa     0.502257        0.954405        -2.31526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21701770     iterations=    10 aa     0.373849         1.86099         1.06493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20097629     iterations=    10 aa     0.774653       -0.447951       -0.475150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22788834     iterations=    10 aa    -0.433903        -1.82893       -0.788147    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82307216     iterations=    13 aa    -0.309619        -2.46509       -0.852552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27575615     iterations=     6 aa      3.03210       -0.105163       -0.123055    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66142957     iterations=     7 aa     0.383620        0.414280       -0.720516E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22788834     iterations=    17 aa     0.566589         1.32830        -1.22362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35406349     iterations=    17 aa     -1.41198       -0.203121        -1.31332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20097629     iterations=     8 aa     -1.57484        -2.04206         1.13252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11944160     iterations=     6 aa     0.968418        -1.07476         1.42349    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89148246     iterations=    11 aa      1.14347         1.83980        0.265042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13634975     iterations=     6 aa      1.53827       -0.631056       -0.887621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20097629     iterations=    16 aa     -1.81150        -1.71948         1.01496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49054961     iterations=    21 aa     -2.48934        0.160613       -0.833131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28247991     iterations=     9 aa     0.397723         2.21772         1.99369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82307216     iterations=    16 aa      2.02556        -1.14716        0.295309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82307216     iterations=    11 aa      1.44197        -1.80623       -0.923748E-01
guidesymopt> BEST orientation guidesym value     -20.89148246     for aa      1.143474280         1.839799529        0.2650419092     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0652879     RMS=    0.6226956714E-02
guidesymcheck> mean and sd:         0.4364313776        0.3535322841 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5742788485        1.5742788485       -3.5341632146
guidesymcheck> mean and sd:         0.4082147820        0.3096112428 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16729 E=    -119.415713157843     steps=   90 RMS= 0.67651E-02 Markov E=    -121.065287891539     t=     1026.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16730 E=    -119.917016370953     steps=   64 RMS= 0.76737E-02 Markov E=    -121.065287891539     t=     1026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16731 E=    -119.692160232132     steps=  109 RMS= 0.42822E-02 Markov E=    -121.065287891539     t=     1026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16732 E=    -121.111839137408     steps=   56 RMS= 0.59122E-02 Markov E=    -121.065287891539     t=     1026.8
guidesymopt> initial guidesym value for identity orientation=    -20.06982510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91364043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91364043     iterations=    11 aa    -0.752330        0.423882        0.599934    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91364043     iterations=    10 aa      2.44909        0.186231E-01    0.825264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58171590     iterations=     9 aa      1.24087        0.962202        -1.26323    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96861880     iterations=    15 aa      2.17415        -1.43701        -1.36752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91364043     iterations=     9 aa     0.313600        0.968439        -1.95332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34828324     iterations=     7 aa      1.67303        0.272846        0.326929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18912604     iterations=    18 aa      1.74843        0.352574        0.828394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26867934     iterations=     8 aa     -1.81976        0.750048E-01   -0.168421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52737607     iterations=    13 aa     -1.75150         1.35109        0.278139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34828324     iterations=     7 aa    -0.574733         1.69051        -1.85549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26959321     iterations=     7 aa    -0.946550E-01   -0.970896E-01    0.197974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67797746     iterations=     7 aa     0.761096         1.06128        0.732372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91364043     iterations=    11 aa    -0.296024E-01    0.919957        -1.31991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91364043     iterations=     9 aa      2.47715        0.624363         1.01901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00378978     iterations=     6 aa      1.06999        -1.55505         1.76004    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96861880     iterations=    12 aa      1.01130         1.92976        0.359343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91364043     iterations=    11 aa    -0.948778       -0.911736         2.90779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20371532     iterations=    12 aa     -1.77194        0.832225E-01    0.711670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32345931     iterations=    10 aa     0.654237E-01   -0.375408        -2.92527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26867934     iterations=    10 aa     -1.23523        -1.54413         1.12433    
guidesymopt> BEST orientation guidesym value     -20.96861880     for aa      1.011300526         1.929763888        0.3593433245     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1118391     RMS=    0.5912176535E-02
guidesymcheck> mean and sd:         0.4198168477        0.3381814003 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3923240453        0.2886058921 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16733 E=    -120.408352229614     steps=  105 RMS= 0.50288E-02 Markov E=    -121.111839137408     t=     1026.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16734 E=    -119.562861947649     steps=  101 RMS= 0.66783E-02 Markov E=    -121.111839137408     t=     1027.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16735 E=    -120.542250984307     steps=   86 RMS= 0.72660E-02 Markov E=    -121.111839137408     t=     1027.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16736 E=    -120.439744323073     steps=   71 RMS= 0.66690E-02 Markov E=    -121.111839137408     t=     1027.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16737 E=    -121.095631573266     steps=   81 RMS= 0.62389E-02 Markov E=    -121.111839137408     t=     1027.1
guidesymopt> initial guidesym value for identity orientation=    -20.00024021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83767212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60525080     iterations=    22 aa     0.235315        0.522435        0.617079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25034971     iterations=     8 aa    -0.951399        -1.43625         1.69689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08154665     iterations=     6 aa     -1.04632        0.572250        -1.37861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18565863     iterations=    10 aa     0.709941        -1.22413         1.08983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06932467     iterations=     7 aa    -0.285784E-01     1.59870         1.12049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25034971     iterations=     7 aa      1.58643        0.724176        0.772682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14640344     iterations=     8 aa    -0.124650        0.727581        0.814884    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86641199     iterations=    18 aa     -1.10945        0.334072E-01    -1.43934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40291039     iterations=    10 aa      1.46289         1.66403        -1.31617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07565701     iterations=    19 aa    -0.490314       -0.967750E-01    -2.24618    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86641199     iterations=    27 aa    -0.308652       -0.999895        0.926253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44668475     iterations=     7 aa     -1.34304        0.533879E-01    -1.36811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54420488     iterations=    13 aa      1.20903        0.430663       -0.286625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14640344     iterations=    13 aa    -0.625982        -2.34260       -0.408202E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58110060     iterations=    15 aa    -0.164032        -2.41685        0.668870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58110060     iterations=    12 aa     -1.82600         2.38797        -1.29256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14400715     iterations=    10 aa      2.54398       -0.908070         1.08035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34603229     iterations=    11 aa      1.56945        -2.72180       -0.270397    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86641199     iterations=     8 aa    -0.230140        -1.03590         1.07233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54420488     iterations=     9 aa    -0.442800         1.61509         2.18824    
guidesymopt> BEST orientation guidesym value     -20.86641199     for aa    -0.2301397077        -1.035899663         1.072334666     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0956316     RMS=    0.6238881914E-02
guidesymcheck> mean and sd:         0.3918676764        0.2922740283 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4201655420        0.3317145106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5054588808        1.7783785155       -3.5351597118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16738 E=    -121.100406004034     steps=   94 RMS= 0.72083E-02 Markov E=    -121.095631573266     t=     1027.2
guidesymopt> initial guidesym value for identity orientation=    -19.95374287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91489878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14107803     iterations=    10 aa     0.868709E-01    -1.10593        -2.18994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17338291     iterations=    14 aa     -1.78701        -1.31335        -1.65347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17338291     iterations=     9 aa     0.216369         1.35695       -0.817807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13756784     iterations=     6 aa     -1.58452        -1.34617         1.70080    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91489878     iterations=    14 aa     -2.66992        -1.53175        -1.52191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07091869     iterations=    12 aa      1.84894        -1.24176        -2.26605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59738636     iterations=     9 aa      2.51937        -1.81104        0.886147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27920622     iterations=     7 aa     0.588463         2.08099         1.90709    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22564644     iterations=    17 aa    -0.846244        0.362998       -0.474293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89780950     iterations=    14 aa     0.326931        -1.18110         1.94969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21792319     iterations=     9 aa     0.763376        -1.42419        -1.88622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21792319     iterations=    11 aa     -1.79636        0.354485       -0.373974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17338291     iterations=     7 aa      1.47495        0.922336        -2.16380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89780950     iterations=    13 aa      2.25970       -0.253189E-02   -0.862029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59738636     iterations=    13 aa     0.655681       -0.170581        -2.03104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14107803     iterations=     8 aa     -2.11392        -1.15091        0.812924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14107803     iterations=     9 aa    -0.246223        -1.23655        -2.66632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10290323     iterations=    14 aa      1.84604        0.921045        0.227199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89780950     iterations=    15 aa     0.660758         2.08379        0.592488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27920622     iterations=     9 aa      1.38182         1.18944         1.16677    
guidesymopt> BEST orientation guidesym value     -20.91489878     for aa      2.334592633        0.3797154244        0.9580088890     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1004060     RMS=    0.7208323262E-02
guidesymcheck> mean and sd:         0.4217544986        0.3064516323 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4018181320        0.2791530935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.2682262810        1.2816892579       -3.0324001487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16739 E=    -119.663414273452     steps=  109 RMS= 0.59933E-02 Markov E=    -121.100406004034     t=     1027.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16740 E=    -119.031443049380     steps=   92 RMS= 0.70691E-02 Markov E=    -121.100406004034     t=     1027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16741 E=    -120.844604598265     steps=   59 RMS= 0.60778E-02 Markov E=    -121.100406004034     t=     1027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16742 E=    -120.287205879309     steps=  140 RMS= 0.77045E-02 Markov E=    -121.100406004034     t=     1027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16743 E=    -120.811095501236     steps=   90 RMS= 0.76502E-02 Markov E=    -121.100406004034     t=     1027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16744 E=    -120.557198327560     steps=  127 RMS= 0.70736E-02 Markov E=    -121.100406004034     t=     1027.6
guidesymopt> initial guidesym value for identity orientation=    -20.13517309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90036595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67219700     iterations=    11 aa    -0.886564        -1.30956        -2.26235    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00731166     iterations=    19 aa      1.06516        -2.35534         1.02630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72434160     iterations=    11 aa     0.453693        0.263791       -0.314117    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00731166     iterations=    13 aa     0.678836        0.498070       -0.470872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37889614     iterations=     6 aa    -0.591189       -0.369050       -0.847582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35663833     iterations=    17 aa     -1.70264        0.343704        0.192486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67219700     iterations=    12 aa     0.355627        -1.17977       -0.790378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30594762     iterations=    15 aa     -1.81998         2.29910        0.305937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36654283     iterations=    11 aa    -0.681324         1.82585        -1.41833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27752074     iterations=     8 aa      1.07891       -0.725248         1.30110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99225102     iterations=    13 aa    -0.955644        0.285734        0.757491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27752074     iterations=     8 aa     0.450048        -1.11060        0.270864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18552039     iterations=    12 aa      1.51607       -0.581342         2.66307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37929201     iterations=     7 aa      1.19988         1.17672        -1.52247    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00731166     iterations=    13 aa     -1.11224        -2.03090        0.190137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37114007     iterations=     9 aa     -1.07079        -1.43465       -0.701413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17335711     iterations=    10 aa     -2.21939        0.560755        0.121204E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72434160     iterations=    13 aa     0.200154        0.507211        0.991060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90036595     iterations=    24 aa      1.76234        -1.20303        0.320485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37955984     iterations=    10 aa     0.514435         1.40995       -0.640706E-02
guidesymopt> BEST orientation guidesym value     -21.00731166     for aa     -1.112238040        -2.030900364        0.1901369104     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5571983     RMS=    0.7073607473E-02
guidesymcheck> mean and sd:         0.4522120437        0.3370471635 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7023521760        1.7023521760       -3.7676342307
      19        1.7352793486        1.7352793486       -3.5435764994
guidesymcheck> suggest replacing atom       19 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16745 E=     -120.0065915207 steps=  142 RMS= 0.57678E-02                               t=     1027.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16746 E=     -118.5612683258 steps=   68 RMS= 0.65278E-02                               t=     1027.8
guidesymcheck> mean and sd:         0.4377811948        0.2851809771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5227249063        2.5996661192       -3.1057658329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16747 E=    -119.438955495552     steps=  151 RMS= 0.67054E-02 Markov E=    -120.557198327560     t=     1027.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16748 E=    -120.576947908969     steps=  102 RMS= 0.64265E-02 Markov E=    -120.557198327560     t=     1027.9
guidesymopt> initial guidesym value for identity orientation=    -20.24190767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03769543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66564404     iterations=     8 aa     -1.75473        0.878015        0.467341    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05641823     iterations=    14 aa      2.31837       -0.108605        0.653588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59869503     iterations=    14 aa     -2.64567       -0.537105       -0.332788    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06283086     iterations=    28 aa     0.993572E-01    -1.23905         1.66834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30214667     iterations=    16 aa    -0.365496         1.86814       -0.772632E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47801400     iterations=    15 aa    -0.779726E-01     2.40728         2.49816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50460364     iterations=    25 aa      1.14212         1.12743        -1.80531    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06283086     iterations=    11 aa    -0.890483       -0.619175       -0.187319    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06283086     iterations=    10 aa     -1.20331        0.192965        -1.54985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05641823     iterations=    14 aa     -2.86912        -1.45402        -1.41820    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06283086     iterations=    12 aa      1.72672        -2.09018        -1.62994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04535709     iterations=     9 aa      1.47423        -2.24935         1.12254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47801400     iterations=    14 aa     -1.58002        0.416575       -0.979545E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03769543     iterations=    10 aa    -0.903602        0.504105        0.673694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24671660     iterations=    21 aa     -1.32363        -2.60154         1.13373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56966191     iterations=    10 aa     0.281165       -0.727991       -0.416131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59869503     iterations=    19 aa     -2.71491        0.746686       -0.583831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59183711     iterations=     8 aa     -1.88748       -0.951324       -0.148669E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20848012     iterations=     8 aa    -0.323940       -0.272000        -2.02818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29854585     iterations=    20 aa     -1.16967        0.472441        -1.06014    
guidesymopt> BEST orientation guidesym value     -21.06283086     for aa      1.726720331        -2.090179746        -1.629941210     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5769479     RMS=    0.6426542251E-02
guidesymcheck> mean and sd:         0.4537597027        0.3849052134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9799801492        1.9799801492       -3.2472455933
guidesymcheck> mean and sd:         0.3980185310        0.2916931572 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4597521808        2.8178706423       -3.4810540591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16749 E=    -119.787578784033     steps=   81 RMS= 0.69342E-02 Markov E=    -120.576947908969     t=     1028.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16750 E=    -120.691416212168     steps=   70 RMS= 0.36603E-02 Markov E=    -120.576947908969     t=     1028.1
guidesymopt> initial guidesym value for identity orientation=    -20.32026475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02226595    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12208347     iterations=     8 aa      1.65879        -2.17363         1.13554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69719303     iterations=    13 aa      1.48867        0.922864        -2.13480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80266208     iterations=    10 aa     0.503471       -0.536419        -2.92033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52558346     iterations=     9 aa     0.882866        -2.10493       -0.925833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60813093     iterations=     6 aa    -0.547993       -0.798941        -2.21222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80266208     iterations=    20 aa     -2.31468         1.82830       -0.724238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02226595     iterations=    19 aa    -0.797224        -2.24284        -1.14665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02226595     iterations=    15 aa      1.03767         1.03273        -2.61060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02226595     iterations=    16 aa      2.08643         1.79720         1.53855    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12208347     iterations=    16 aa     0.971767       -0.290405        -2.19239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37796555     iterations=    12 aa     -1.44781       -0.735291        -1.10032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80266208     iterations=     7 aa    -0.899685E-01    0.584307         2.02470    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55529837     iterations=    11 aa    -0.314769        -1.05189         1.00150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71556623     iterations=     8 aa    -0.889909        -1.12754        -2.56258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71556623     iterations=    19 aa     0.746776       -0.689222        0.721748E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44965525     iterations=    10 aa     -1.57240        0.241329        0.484913E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.55529837     iterations=    12 aa      2.23922       -0.726900        -1.17141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50738486     iterations=    10 aa      1.97879       -0.447911         1.76071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69719303     iterations=     6 aa    -0.234019         1.32798       -0.230559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76451796     iterations=     9 aa    -0.562423        -2.49535       -0.891816    
guidesymopt> BEST orientation guidesym value     -21.55529837     for aa      2.239216643       -0.7268999937        -1.171410154     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6914162     RMS=    0.3660334581E-02
guidesymcheck> mean and sd:         0.3872636694        0.3925238009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7990430532        1.7990430532       -3.2692044552
guidesymcheck> mean and sd:         0.3928789269        0.4079532337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7162929578        2.1695160261       -3.3970064320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16751 E=    -120.509751518368     steps=  115 RMS= 0.54739E-02 Markov E=    -120.691416212168     t=     1028.2
guidesymopt> initial guidesym value for identity orientation=    -19.74889051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09162142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08050895     iterations=     9 aa    -0.303979        -1.79511         2.56433    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21728152     iterations=    17 aa     -1.05167       -0.123946        -1.10880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67272507     iterations=     8 aa    -0.171657        -2.27489        0.791372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89561714     iterations=     7 aa     -1.89592        -1.27554        0.715930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12130276     iterations=     7 aa      1.39543        -1.62650       -0.659379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21340683     iterations=     7 aa     -1.68953        -2.28614        0.319545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03955745     iterations=    10 aa      1.52085       -0.745192        -1.73312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47400464     iterations=     9 aa     -1.50064         1.15217        0.339288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00866662     iterations=    14 aa     0.205885       -0.473428        -1.51106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00866662     iterations=    12 aa     -2.65836        0.372888        0.158343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60053109     iterations=    11 aa     -2.39071        0.232125        0.841717    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21728152     iterations=    14 aa      2.26474       -0.875572        -1.17791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89726796     iterations=     7 aa    -0.658311        -1.39399        0.167440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67272507     iterations=    11 aa     -1.09157        -1.88732        0.300306    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21728152     iterations=    28 aa    -0.860031E-01    -1.09285         1.39311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89647255     iterations=     7 aa     -1.12327       -0.991664        -1.49619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14012866     iterations=     9 aa     -1.49343        -1.38430         2.07079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60053109     iterations=     9 aa     -2.48565       -0.610849         1.12255    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21728152     iterations=    21 aa     -2.08341         1.93320         1.54407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22573896     iterations=    11 aa     -1.62425        0.693480E-01     1.94663    
guidesymopt> BEST orientation guidesym value     -21.21728152     for aa      2.264743577       -0.8755717480        -1.177912026     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5097515     RMS=    0.5473857305E-02
guidesymcheck> mean and sd:         0.3988459081        0.3271728237 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3949513647        0.3258073348 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16752 E=    -120.523385217345     steps=   74 RMS= 0.78545E-02 Markov E=    -120.509751518368     t=     1028.2
guidesymopt> initial guidesym value for identity orientation=    -19.92692885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69763110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01525618     iterations=    10 aa      2.97526       -0.978602       -0.317582    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70845243     iterations=    15 aa     0.849183       -0.949798        -2.97919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55366296     iterations=    16 aa    -0.537486         2.25273       -0.420429    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63846436     iterations=     8 aa    -0.566787         1.77196       -0.554159    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70845243     iterations=     8 aa      1.42656        -2.33097         1.13524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69763110     iterations=     7 aa     -2.06701         1.66971        -1.33458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06643130     iterations=     8 aa     0.104095E-01    0.351981       -0.662226    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95517359     iterations=    14 aa     0.265167        -1.17289         1.92356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01525618     iterations=    12 aa     -2.74551         1.41382        0.307647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64552461     iterations=    13 aa    -0.115280E-01     1.05627        -1.13485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69763110     iterations=    13 aa    -0.971051         3.00494        -1.49065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55366296     iterations=    11 aa     -2.33084        0.531558        0.713495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55366296     iterations=     9 aa     0.243049         2.38982       -0.745886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20049678     iterations=    10 aa      1.16891        -1.00080       -0.861185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16855355     iterations=    11 aa     0.932606        -1.73256        -1.53701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42740919     iterations=    11 aa    -0.137957       -0.647106        0.794843    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95517359     iterations=    11 aa     0.387941        -1.18325         2.08643    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95517359     iterations=     9 aa      1.97528        0.876499       -0.358513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30805147     iterations=    13 aa     -2.37154        -1.19128        -1.05713    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95517359     iterations=    12 aa      2.28636       -0.218360       -0.920236    
guidesymopt> BEST orientation guidesym value     -20.95517359     for aa     0.2651666380        -1.172886246         1.923558651     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5233852     RMS=    0.7854470469E-02
guidesymcheck> mean and sd:         0.4406802384        0.3779223283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7229177346        1.7229177346       -3.3208179925
guidesymcheck> mean and sd:         0.4403399189        0.3618395323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7151960465        1.9256261015       -2.7371665979
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16753 E=    -119.604422899662     steps=  129 RMS= 0.63090E-02 Markov E=    -120.523385217345     t=     1028.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16754 E=    -120.622929970322     steps=   88 RMS= 0.67369E-02 Markov E=    -120.523385217345     t=     1028.4
guidesymopt> initial guidesym value for identity orientation=    -20.04566252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65347537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70053307     iterations=    13 aa      1.67649         1.19529        0.541721E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65347537     iterations=    19 aa    -0.920162         3.02386        -1.53277    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70053307     iterations=    13 aa     0.991276        -2.73850        -1.70637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59225862     iterations=    12 aa    -0.969396       -0.584234         2.37456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13824588     iterations=    11 aa     0.259445        -1.63219        0.475626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49955248     iterations=    10 aa     -2.40520        0.196150        0.828373    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71587927     iterations=    17 aa    -0.498520       -0.924395        0.760211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65347537     iterations=    11 aa    -0.308001        -2.27373        0.811750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61232059     iterations=    12 aa     0.759539        0.193015        -1.05240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20978243     iterations=     7 aa    -0.269077E-01     1.72875        -1.37442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63275188     iterations=    34 aa    -0.233637       -0.803739         1.08581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23878847     iterations=     8 aa      2.59790        -1.01014       -0.564911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49955248     iterations=    10 aa      1.06964        0.603228         2.57913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63275188     iterations=    17 aa     0.271872         2.45351        0.703050    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71587927     iterations=    18 aa      2.15057        -1.14726        -1.24665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18960147     iterations=    17 aa     0.151176        0.132483         1.05858    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71587927     iterations=    10 aa      2.17898        0.225326       -0.647513    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71587927     iterations=    12 aa     0.375461        -1.23614         2.15339    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71587927     iterations=    12 aa    -0.885440         1.33459        -2.84861    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71587927     iterations=    10 aa     -1.27641         2.28807         1.45285    
guidesymopt> BEST orientation guidesym value     -20.71587927     for aa      2.150568201        -1.147255953        -1.246648903     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6229300     RMS=    0.6736931065E-02
guidesymcheck> mean and sd:         0.4521052389        0.3124598300 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4806254063        0.3812910689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.0282546004        2.8683410870       -3.4113382343
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16755 E=    -119.397651357407     steps=  140 RMS= 0.67604E-02 Markov E=    -120.622929970322     t=     1028.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16756 E=    -119.596028509478     steps=   83 RMS= 0.74479E-02 Markov E=    -120.622929970322     t=     1028.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16757 E=    -119.801384650945     steps=  131 RMS= 0.69990E-02 Markov E=    -120.622929970322     t=     1028.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16758 E=    -120.571984294204     steps=  177 RMS= 0.69651E-02 Markov E=    -120.622929970322     t=     1028.7
guidesymopt> initial guidesym value for identity orientation=    -20.24617482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67156104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22651343     iterations=    13 aa     0.279330         1.96565        -2.12933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61618027     iterations=    14 aa      1.78351        -1.47367       -0.116497    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93503741     iterations=    12 aa      1.51348         1.52813        0.907035E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46413451     iterations=     9 aa     -1.71335         1.83156       -0.294997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53379405     iterations=     8 aa      1.60543        0.661068        0.613864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53379405     iterations=    14 aa      1.04863        -1.61203        -1.39811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36059330     iterations=    11 aa    -0.733254       -0.101652       -0.345054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45914350     iterations=     7 aa    -0.642008       -0.118822         3.07871    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22651343     iterations=    15 aa     -1.24577        0.848839       -0.483944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39169665     iterations=    18 aa    -0.694471         2.00539         2.36079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53379405     iterations=     8 aa      1.06984         1.62178         1.44887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79020130     iterations=    23 aa     -2.03986        -1.24499       -0.236845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46235092     iterations=    10 aa     0.887740         1.31178        -1.19884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55347676     iterations=    10 aa    -0.598847         1.44282        0.894372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69650446     iterations=     8 aa    -0.118732         2.29411       -0.649674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69650446     iterations=    12 aa      1.10111        0.939492         2.89409    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55347676     iterations=    12 aa    -0.808234         1.38123         1.10617    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93503741     iterations=    22 aa      2.20970        0.284035       -0.665240    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93503741     iterations=    23 aa     -1.05974       -0.602933E-01    -1.19524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39169665     iterations=     8 aa     -1.18739        -1.26520        0.755584    
guidesymopt> BEST orientation guidesym value     -20.93503741     for aa      1.513481727         1.528132456        0.9070352037E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5719843     RMS=    0.6965100976E-02
guidesymcheck> mean and sd:         0.4540395061        0.3126933759 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4495884135        0.3124245150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16759 E=    -119.169291385138     steps=  111 RMS= 0.67084E-02 Markov E=    -120.571984294204     t=     1028.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16760 E=    -120.329694336191     steps=  162 RMS= 0.75214E-02 Markov E=    -120.571984294204     t=     1029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16761 E=    -118.245282758493     steps=   94 RMS= 0.76094E-02 Markov E=    -120.571984294204     t=     1029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16762 E=    -119.961846143083     steps=   91 RMS= 0.48438E-02 Markov E=    -120.571984294204     t=     1029.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16763 E=    -119.525356670776     steps=   93 RMS= 0.66749E-02 Markov E=    -120.571984294204     t=     1029.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16764 E=    -120.000965518399     steps=  136 RMS= 0.77147E-02 Markov E=    -120.571984294204     t=     1029.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16765 E=    -120.401255143660     steps=   91 RMS= 0.58779E-02 Markov E=    -120.571984294204     t=     1029.2
guidesymopt> initial guidesym value for identity orientation=    -20.09537974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57279808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53326237     iterations=    33 aa      2.26422       -0.569131        0.473281    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77339212     iterations=    27 aa     0.748250         2.07574        0.576256    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77339212     iterations=    16 aa      2.06719        0.704240       -0.453666    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77339212     iterations=    11 aa      2.17534        0.412316       -0.611100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57673370     iterations=    12 aa    -0.874175        -1.06749        -2.51894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74299712     iterations=    13 aa    -0.607241         1.07072         2.53395    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77339212     iterations=    23 aa      2.26919        0.435552E-03   -0.812195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46967258     iterations=    11 aa    -0.710700       -0.322911         2.18270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33809872     iterations=     8 aa      1.33426         1.23432         1.13581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33809872     iterations=     7 aa     -1.44973        0.208599       -0.192653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07306006     iterations=     6 aa     0.817035E-01    -1.28264        -2.12664    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77339212     iterations=    15 aa     0.577204         2.15165        0.668364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37770579     iterations=    20 aa     -1.46789        -1.21892        -1.20269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57673370     iterations=     8 aa     -2.29668        0.897695E-01    0.892942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28474894     iterations=     7 aa     -1.71023       -0.272610         2.11368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46967258     iterations=     9 aa    -0.178058        0.639917        -1.13794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74299712     iterations=    17 aa     0.759602        0.472205       -0.260630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28821761     iterations=     6 aa     0.248294        0.452850        -1.39558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22980797     iterations=     8 aa     0.655124         1.47109         1.29175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74299712     iterations=    10 aa     0.469049        -2.46483         1.04780    
guidesymopt> BEST orientation guidesym value     -20.77339212     for aa     0.7482497266         2.075735326        0.5762559986     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4012551     RMS=    0.5877875970E-02
guidesymcheck> mean and sd:         0.4736412104        0.3401004285 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4712525531        0.4288453408 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.9534125100        4.3736422617       -2.8727883432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16766 E=    -120.513875434855     steps=   84 RMS= 0.70587E-02 Markov E=    -120.401255143660     t=     1029.3
guidesymopt> initial guidesym value for identity orientation=    -20.01111961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55560330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21773664     iterations=    15 aa      3.06594       -0.101538       -0.398183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32181753     iterations=     9 aa     -2.38886        0.881119       -0.648671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99589429     iterations=     7 aa     -1.06845         1.62463         1.48689    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21773664     iterations=    14 aa      2.24286         1.87633       -0.235486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36708059     iterations=    12 aa     -1.76123       -0.674992        -1.52030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13033795     iterations=     7 aa      1.51054        0.116442        -1.92502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11411729     iterations=     9 aa     -1.40454       -0.618332        0.736738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95940103     iterations=    10 aa     0.932420        0.541674        -2.05709    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46465959     iterations=    14 aa      1.26705        -1.82874        0.548466E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73898369     iterations=    12 aa      2.22390        0.226449       -0.700207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09161021     iterations=    11 aa     -1.74366         1.66909       -0.261213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86793191     iterations=     8 aa     0.171224         1.76763         2.37309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11411729     iterations=     8 aa     -1.49026        0.827236E-02    0.620715E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61456339     iterations=    13 aa      1.56004        0.542187         2.05961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67089123     iterations=     9 aa     0.762805        0.298254       -0.692492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97094824     iterations=     7 aa    -0.123979        -2.15513        -1.77596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46465959     iterations=    13 aa      2.51301        0.390053         1.15569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12338649     iterations=    11 aa     -1.69546         2.54907       -0.199540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46465959     iterations=    16 aa      2.13789       -0.880753        0.667162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67165010     iterations=    18 aa      1.18503        0.718891         2.51354    
guidesymopt> BEST orientation guidesym value     -20.73898369     for aa      2.223897400        0.2264493082       -0.7002072589     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5138754     RMS=    0.7058685860E-02
guidesymcheck> mean and sd:         0.4810262538        0.3513943175 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4695038375        0.3825551150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0029447186        3.0072762809       -3.0829517356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16767 E=    -120.514312800244     steps=   78 RMS= 0.54755E-02 Markov E=    -120.513875434855     t=     1029.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16768 E=    -120.514616879847     steps=   77 RMS= 0.35699E-02 Markov E=    -120.514312800244     t=     1029.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16769 E=    -119.617349602663     steps=  119 RMS= 0.58335E-02 Markov E=    -120.514616879847     t=     1029.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16770 E=    -119.950623375775     steps=   90 RMS= 0.63804E-02 Markov E=    -120.514616879847     t=     1029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16771 E=    -119.237301477610     steps=   83 RMS= 0.75371E-02 Markov E=    -120.514616879847     t=     1029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16772 E=    -119.866038649154     steps=   71 RMS= 0.58485E-02 Markov E=    -120.514616879847     t=     1029.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16773 E=    -119.446185995157     steps=  140 RMS= 0.51602E-02 Markov E=    -120.514616879847     t=     1029.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16774 E=    -120.513848985565     steps=   65 RMS= 0.79027E-02 Markov E=    -120.514616879847     t=     1029.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16775 E=    -119.204891362716     steps=   76 RMS= 0.78534E-02 Markov E=    -120.513848985565     t=     1029.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16776 E=    -119.735961538366     steps=  132 RMS= 0.53457E-02 Markov E=    -120.513848985565     t=     1029.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16777 E=    -120.064173240864     steps=  103 RMS= 0.61962E-02 Markov E=    -120.513848985565     t=     1030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16778 E=    -118.897154987738     steps=  125 RMS= 0.78181E-02 Markov E=    -120.513848985565     t=     1030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16779 E=    -119.827379939493     steps=   82 RMS= 0.72721E-02 Markov E=    -120.513848985565     t=     1030.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16780 E=    -120.321134776292     steps=   68 RMS= 0.70885E-02 Markov E=    -120.513848985565     t=     1030.1
guidesymopt> initial guidesym value for identity orientation=    -20.11919888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57531014    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67249670     iterations=     9 aa     0.847899        0.376901       -0.583939    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67249670     iterations=    14 aa    -0.495048         1.08177         2.31011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19004350     iterations=    13 aa    -0.457859        0.722884E-01   -0.683316    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23536267     iterations=     9 aa     -1.40234        0.491036         1.30751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03220080     iterations=    10 aa      1.73052        -1.62507        0.742920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32625878     iterations=    10 aa     0.287166       -0.598196         1.93681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22276168     iterations=     9 aa      1.81009        -1.93061       -0.141214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43203157     iterations=    29 aa      1.07903       -0.804164        0.468441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06076734     iterations=    15 aa      1.29576        -2.44605        -1.00692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19004350     iterations=    12 aa    -0.777825        -3.16532       -0.684254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23536267     iterations=    18 aa     -2.32626       -0.939170        -2.01767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57311058     iterations=     9 aa     0.838430       -0.632654        0.447545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57311058     iterations=    10 aa      1.17982        0.703662E-03     1.60495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23536267     iterations=    12 aa      1.75654       -0.745073         1.01831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32625878     iterations=     7 aa      1.93495         1.73051       -0.213802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54699688     iterations=    10 aa    -0.306142        0.826938       -0.952575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18691585     iterations=    16 aa     0.129337       -0.641352E-01    -3.01789    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73574548     iterations=     8 aa    -0.501503       -0.877798        0.641410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11247510     iterations=    18 aa     -1.20568        -2.30924        -2.10544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99399448     iterations=     8 aa    -0.668460       -0.139209E-01     2.81882    
guidesymopt> BEST orientation guidesym value     -20.73574548     for aa    -0.5015032545       -0.8777981833        0.6414099043     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3211348     RMS=    0.7088529409E-02
guidesymcheck> mean and sd:         0.4681922139        0.3968867664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.2283482684        2.2283482684       -3.1114625610
guidesymcheck> mean and sd:         0.4638646626        0.3417713295 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16781 E=    -119.674901614020     steps=  106 RMS= 0.77829E-02 Markov E=    -120.321134776292     t=     1030.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16782 E=    -119.738430431523     steps=  128 RMS= 0.66582E-02 Markov E=    -120.321134776292     t=     1030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16783 E=    -119.755196001743     steps=   78 RMS= 0.67719E-02 Markov E=    -120.321134776292     t=     1030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16784 E=    -120.130049113476     steps=   87 RMS= 0.62567E-02 Markov E=    -120.321134776292     t=     1030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16785 E=    -119.048431313614     steps=  113 RMS= 0.71789E-02 Markov E=    -120.321134776292     t=     1030.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16786 E=    -120.054063973483     steps=   88 RMS= 0.68876E-02 Markov E=    -120.321134776292     t=     1030.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16787 E=    -120.063244733828     steps=   75 RMS= 0.77665E-02 Markov E=    -120.321134776292     t=     1030.6
guidesymopt> initial guidesym value for identity orientation=    -20.23081169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68401395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45379704     iterations=    18 aa     -1.11703        -1.76554        -1.39626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21038099     iterations=     9 aa      1.61638       -0.939073         1.41157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58692416     iterations=     9 aa     0.623917        0.624559        0.102058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18642094     iterations=    12 aa     -2.89834       -0.992016        0.435126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25181967     iterations=    11 aa      1.50226        0.102215       -0.351017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45147198     iterations=     6 aa      1.75705       -0.663401         2.01704    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60202877     iterations=    13 aa     -1.09504         1.87263       -0.223700    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02791863     iterations=    21 aa    -0.912259       -0.377442       -0.572941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45379704     iterations=    20 aa    -0.901009E-01     1.34773       -0.696115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50550176     iterations=    10 aa     0.262419         1.22612         1.53174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24131537     iterations=     8 aa     -2.10285        -2.36086       -0.325569E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16891528     iterations=     9 aa     -1.13482        -1.32586        0.201161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50515109     iterations=    13 aa     -1.81002        -2.18317        0.172660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21871852     iterations=     9 aa     -1.24910        0.562900       -0.539537    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02791863     iterations=     7 aa     -1.08942        0.469192        -2.01097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17294243     iterations=    12 aa     -1.35722         1.04218       -0.760379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58692416     iterations=    12 aa     -1.08434        0.950921         3.03221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32943974     iterations=     7 aa     -1.20730       -0.812668        -2.18001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58692416     iterations=     8 aa    -0.426446         1.04697         2.25322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69781908     iterations=     9 aa    -0.431246        0.729677       -0.541203    
guidesymopt> BEST orientation guidesym value     -21.02791863     for aa    -0.9122590325       -0.3774421799       -0.5729411178     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0632447     RMS=    0.7766548645E-02
guidesymcheck> mean and sd:         0.4305540992        0.3996073590 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.7167214458        1.7167214458       -2.9625942899
      29        2.1875636145        2.1875636145       -3.1740314921
guidesymcheck> suggest replacing atom       29 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16788 E=     -119.1404027709 steps=  100 RMS= 0.62562E-02                               t=     1030.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16789 E=     -119.4066906288 steps=   86 RMS= 0.69090E-02                               t=     1030.7
guidesymcheck> mean and sd:         0.4085343818        0.3175529401 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16790 E=    -119.535294772748     steps=  111 RMS= 0.78272E-02 Markov E=    -120.063244733828     t=     1030.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16791 E=    -119.230372892794     steps=  176 RMS= 0.75662E-02 Markov E=    -120.063244733828     t=     1030.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16792 E=    -120.379130141214     steps=   96 RMS= 0.75661E-02 Markov E=    -120.063244733828     t=     1030.9
guidesymopt> initial guidesym value for identity orientation=    -20.35824382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73397263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36555248     iterations=    12 aa    -0.426043        -2.42369       -0.554532    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95545094     iterations=    14 aa     0.292039        -1.21663         2.01289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54458380     iterations=    13 aa    -0.296643         1.84228        0.162064    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73397263     iterations=    13 aa     0.866706        0.961133        -2.33588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68740923     iterations=     6 aa    -0.705015        0.916480         2.70045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43435339     iterations=    16 aa    -0.958663        0.335766         2.06393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37741520     iterations=    11 aa    -0.875210E-02    0.725684E-01    0.921892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72548475     iterations=     7 aa     0.201896        -1.35989       -0.950838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31571892     iterations=     9 aa     -1.43799        0.571629       -0.136554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43435339     iterations=    12 aa      1.16496        -2.03583        0.396731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72548475     iterations=    10 aa      1.40552         1.42503         2.59024    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95545094     iterations=    26 aa    -0.690817       -0.758225        0.273830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31571892     iterations=    11 aa    -0.155168        -2.05068        -1.95899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52501109     iterations=    13 aa      2.00738         1.86000        -1.41257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47700189     iterations=    21 aa     0.794234         1.36280         1.16873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51112821     iterations=     8 aa     0.923064       -0.547331        0.232840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53107425     iterations=     7 aa     0.474518         2.51938        0.295120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68740923     iterations=    14 aa     0.806264        -2.48497        0.999682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33272542     iterations=    11 aa      1.12253         2.51394        0.677554    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95545094     iterations=    22 aa     -1.02911       -0.235822       -0.829673    
guidesymopt> BEST orientation guidesym value     -20.95545094     for aa     0.2920388802        -1.216633154         2.012893497     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3791301     RMS=    0.7566133853E-02
guidesymcheck> mean and sd:         0.4558437893        0.4248631011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.5809790362        2.5809790362       -3.1209869253
guidesymcheck> mean and sd:         0.4393660851        0.3442484477 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16793 E=    -120.007075782430     steps=  128 RMS= 0.74015E-02 Markov E=    -120.379130141214     t=     1031.0
guidesymopt> initial guidesym value for identity orientation=    -20.21696186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55780145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15520820     iterations=     9 aa     0.644536       -0.142513        -2.69538    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66936591     iterations=     8 aa      2.28406       -0.375227E-01   -0.705964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21238048     iterations=    10 aa     -1.70864        0.320815       -0.350178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26037322     iterations=    13 aa     -1.59248         2.39446        0.753131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12356562     iterations=    18 aa    -0.520986        -1.53468       -0.781365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12467995     iterations=    15 aa     0.680347       -0.241630        0.170462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36000392     iterations=     7 aa     -1.27248        -2.49535         1.54719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50547547     iterations=    13 aa    -0.551895       -0.596992       -0.957583E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47222693     iterations=    14 aa      1.14243        -2.40032         1.36361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51733020     iterations=     8 aa      1.73344        -1.37502        0.144625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31792804     iterations=     9 aa     0.995724        0.511023        -1.12197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41771491     iterations=    12 aa     0.525057        -2.39600        0.685284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26464903     iterations=    10 aa     0.158582        -2.42280        0.115396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51733020     iterations=    20 aa     -1.08229       -0.573691         2.33658    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66936591     iterations=    14 aa     0.211583E-02    -1.09828         1.72865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36341813     iterations=    16 aa    -0.497359E-01    -1.17328       -0.153321    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78732581     iterations=    18 aa     0.952728       -0.278488         1.08683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51733020     iterations=    15 aa      1.94131        -1.09213        0.318898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20051741     iterations=     4 aa     -2.33678       -0.150820         1.88817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51733020     iterations=    22 aa     0.504329         1.07181        -2.20118    
guidesymopt> BEST orientation guidesym value     -20.78732581     for aa     0.9527276170       -0.2784876353         1.086829473     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0070758     RMS=    0.7401541985E-02
guidesymcheck> mean and sd:         0.4213313681        0.3108090435 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3721348274        0.2349120597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.1074599019        1.5232343162       -3.5800916605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16794 E=    -119.709632006102     steps=   83 RMS= 0.76454E-02 Markov E=    -120.007075782430     t=     1031.1
guidesymopt> initial guidesym value for identity orientation=    -20.23168173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76493477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25040201     iterations=     8 aa    -0.541029         1.72252       -0.382421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67914093     iterations=    12 aa     -1.25520         2.36833         1.43947    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92831396     iterations=    13 aa    -0.331451E-02    -1.00240        -1.26486    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59862955     iterations=    17 aa      2.04079         1.82450         1.37878    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92831396     iterations=     9 aa     -2.42235       -0.832439         1.20691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68551465     iterations=    19 aa      2.33974       -0.716507       -0.978528    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92831396     iterations=    16 aa     -2.29949        -1.44117         1.35175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67914093     iterations=     9 aa     0.122571        -1.18826         1.95295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32318511     iterations=    13 aa     -1.52940       -0.646343        0.210850E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53449070     iterations=    19 aa     -1.94063       -0.966482       -0.150162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68551465     iterations=    11 aa    -0.516764       -0.762089        0.575887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19544061     iterations=    14 aa     0.209910       -0.224942         1.47746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32318511     iterations=    10 aa      1.51738       -0.492880E-01   -0.674731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76493477     iterations=     8 aa     0.843037        -1.96263       -0.187711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34758791     iterations=     9 aa      1.42467        0.177152        0.204751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32351210     iterations=    22 aa     -1.60155        -1.99974       -0.685200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59862955     iterations=    11 aa     0.618564        -2.18530       -0.588827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15036280     iterations=    10 aa      1.92148       -0.371159         1.42151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32318511     iterations=    14 aa     0.771184         1.37862         1.07946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41296084     iterations=     9 aa      2.23695        0.570423         1.54865    
guidesymopt> BEST orientation guidesym value     -20.92831396     for aa     -2.422353387       -0.8324387092         1.206913865     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7096320     RMS=    0.7645411383E-02
guidesymcheck> mean and sd:         0.3789087055        0.2573260530 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4129517572        0.3143781431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16795 E=    -118.943413583497     steps=   76 RMS= 0.77791E-02 Markov E=    -119.709632006102     t=     1031.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16796 E=    -119.750930985529     steps=  102 RMS= 0.66373E-02 Markov E=    -119.709632006102     t=     1031.3
guidesymopt> initial guidesym value for identity orientation=    -20.31512043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33433641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25717729     iterations=    13 aa     0.497455        0.526141         2.87557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15271290     iterations=     8 aa      1.27088        0.971256        0.571973    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66864635     iterations=     8 aa      1.03157       -0.151856E-01     1.54745    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66864635     iterations=     5 aa     -2.08143        0.894006        0.488078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35040776     iterations=     7 aa     -2.37426        0.165448        -1.54319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57216901     iterations=    16 aa     0.401235         1.11821        -1.71151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02942151     iterations=    14 aa    -0.945554         1.24679       -0.502801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14945553     iterations=    20 aa      1.52698        0.902509        0.549906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52564676     iterations=    10 aa    -0.274745        -1.05234         1.39332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09403066     iterations=    11 aa     -1.63163        -1.02763       -0.112900    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66864635     iterations=     6 aa     -2.31452        0.321411        0.761965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35526766     iterations=     8 aa     0.413531        0.758174       -0.120365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15952868     iterations=    11 aa      1.30471       -0.478598       -0.236659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52564676     iterations=    24 aa    -0.158014         2.42533         1.16300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52564676     iterations=    22 aa    -0.998437        0.748190        -2.14420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09619947     iterations=     8 aa    -0.322697       -0.509137E-01    -1.16477    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66864635     iterations=     9 aa    -0.802912         2.09930       -0.383481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18477820     iterations=    14 aa     -1.10872        -2.12654         1.73926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52564676     iterations=    14 aa      1.40863         1.65411        0.364540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52564676     iterations=    23 aa      1.41043        -1.17951         3.22223    
guidesymopt> BEST orientation guidesym value     -20.66864635     for aa     -2.314515606        0.3214106638        0.7619647092     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7509310     RMS=    0.6637284056E-02
guidesymcheck> mean and sd:         0.4361603673        0.3135481147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5219586805        1.5219586805       -3.7654268186
      58        1.5360184013        1.5360184013       -3.6231309015
guidesymcheck> suggest replacing atom       58 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16797 E=     -119.0279132144 steps=   81 RMS= 0.77178E-02                               t=     1031.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16798 E=     -119.8656358896 steps=  136 RMS= 0.63635E-02                               t=     1031.4
guidesymcheck> mean and sd:         0.4624275696        0.3250918516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6848883846        1.8821598482       -3.5551655309
guidesymcheck> new minimum improves the energy from     -119.7509310     to     -119.8656359    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16799 E=    -119.650869996085     steps=  131 RMS= 0.74116E-02 Markov E=    -119.865635889559     t=     1031.5
guidesymopt> initial guidesym value for identity orientation=    -20.23057191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61042495    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40697625     iterations=    12 aa     0.523398        -2.05389        0.922309    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61042495     iterations=    10 aa    -0.430312        -2.50690        -1.16450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32543466     iterations=    15 aa    -0.850065        -2.08900         1.71982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36151601     iterations=     6 aa      1.06549       -0.609228        -1.93634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23879757     iterations=     9 aa      1.31382        0.656164E-01    -2.58427    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74728288     iterations=    13 aa    -0.186937         2.33409       -0.885076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07299482     iterations=     8 aa     0.278141        -1.16540        -2.75095    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62521777     iterations=    14 aa     0.138292         1.11465        -1.39630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61042495     iterations=    10 aa     -1.44156        -2.39522        -1.38654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36889917     iterations=     8 aa      1.33683       -0.877050        -1.65402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39630384     iterations=     9 aa      2.51650        0.888420       -0.424007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33325200     iterations=     9 aa     -2.83652        -1.10642       -0.229510E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32543466     iterations=    11 aa     0.753880         1.50286         2.02391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31292781     iterations=    12 aa     0.296127       -0.248828E-01    -1.42042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14404727     iterations=     8 aa     -1.08626        0.179780E-01   -0.280858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70514780     iterations=    20 aa     0.799610       -0.473829        0.591552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51171641     iterations=     8 aa      2.42745       -0.722096        0.750160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33723188     iterations=    12 aa      2.39216        0.593425         1.59515    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74728288     iterations=    11 aa     0.173845        -1.02465        -1.34109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31292781     iterations=    19 aa    -0.184795        0.346520         2.83472    
guidesymopt> BEST orientation guidesym value     -20.74728288     for aa     0.1738446509        -1.024648959        -1.341091989     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8656359     RMS=    0.7411604731E-02
guidesymcheck> mean and sd:         0.4751598787        0.3143662495 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4781363386        0.3277466279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5274349857        2.7550284275       -3.4219168557
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16800 E=    -119.770223619649     steps=   71 RMS= 0.58439E-02 Markov E=    -119.865635889559     t=     1031.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16801 E=    -119.335164598788     steps=   64 RMS= 0.73761E-02 Markov E=    -119.865635889559     t=     1031.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16802 E=    -120.117815694424     steps=   98 RMS= 0.60949E-02 Markov E=    -119.865635889559     t=     1031.7
guidesymopt> initial guidesym value for identity orientation=    -20.13425651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87762445    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14842038     iterations=    12 aa    -0.912096        -1.34370       -0.760545    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50325080     iterations=    16 aa    -0.742952       -0.360419       -0.159340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37176067     iterations=    10 aa     -1.43114        -1.28152         1.15973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20640486     iterations=    14 aa      1.72964         1.34729        -1.45092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56866270     iterations=     8 aa    -0.105104E-01     1.09667        0.891394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27676495     iterations=    13 aa     0.365130       -0.315708        -3.08773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20640486     iterations=     7 aa     -1.15005         1.53589        0.578574    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50300982     iterations=    18 aa    -0.305732       -0.876591         1.11031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57223101     iterations=     8 aa     0.528033        -1.29707         2.47222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20640486     iterations=     7 aa    -0.236250         1.86412       -0.127063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70581842     iterations=    13 aa    -0.417057         1.00041       -0.308912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70581842     iterations=     7 aa    -0.464208        -2.15632       -0.927384    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87762445     iterations=    13 aa    -0.484971        -1.06486        -2.18343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56866270     iterations=    12 aa    -0.176474         1.11196         1.15540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50300982     iterations=    13 aa      1.98700         1.09421       -0.144454    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87762445     iterations=    21 aa     -2.32739        0.182457        0.770116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56866270     iterations=    19 aa      1.08846        0.380354        -1.34777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30787719     iterations=    10 aa      1.06180         1.26201         1.06306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36882701     iterations=    14 aa      1.94129        0.241330       -0.665707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36882701     iterations=    15 aa    -0.418055         2.18281         1.44612    
guidesymopt> BEST orientation guidesym value     -20.87762445     for aa     -2.327394028        0.1824569549        0.7701161771     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1178157     RMS=    0.6094868008E-02
guidesymcheck> mean and sd:         0.4739251173        0.3334053733 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5886658137        1.5886658137       -2.7311629101
guidesymcheck> mean and sd:         0.4385656490        0.3016205677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8311416524        3.4198074661       -2.7311629101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16803 E=    -120.117552299254     steps=  105 RMS= 0.77745E-02 Markov E=    -120.117815694424     t=     1031.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16804 E=    -119.531057866840     steps=   97 RMS= 0.75134E-02 Markov E=    -120.117552299254     t=     1031.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16805 E=    -119.112153808020     steps=  108 RMS= 0.63606E-02 Markov E=    -120.117552299254     t=     1031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16806 E=    -119.316424155448     steps=   85 RMS= 0.78473E-02 Markov E=    -120.117552299254     t=     1031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16807 E=    -120.120426202725     steps=   73 RMS= 0.44132E-02 Markov E=    -120.117552299254     t=     1032.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16808 E=    -119.479289852799     steps=   68 RMS= 0.65888E-02 Markov E=    -120.120426202725     t=     1032.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16809 E=    -119.353808819203     steps=  164 RMS= 0.69377E-02 Markov E=    -120.120426202725     t=     1032.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16810 E=    -119.899118627620     steps=   78 RMS= 0.76923E-02 Markov E=    -120.120426202725     t=     1032.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16811 E=    -119.400198168817     steps=  125 RMS= 0.63587E-02 Markov E=    -120.120426202725     t=     1032.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16812 E=    -119.708147894107     steps=   63 RMS= 0.65759E-02 Markov E=    -120.120426202725     t=     1032.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16813 E=    -119.242141697294     steps=   69 RMS= 0.69981E-02 Markov E=    -120.120426202725     t=     1032.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16814 E=    -120.253257486401     steps=  122 RMS= 0.73620E-02 Markov E=    -120.120426202725     t=     1032.4
guidesymopt> initial guidesym value for identity orientation=    -20.14706245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30872322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49836150     iterations=    10 aa      1.28815        -1.62755        0.815771E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49836150     iterations=     8 aa     0.185446         1.15323        -1.36585    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30872322     iterations=    15 aa    -0.726085        -1.09792        -2.46778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42364007     iterations=    15 aa    -0.495050         2.16876        -1.49403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34105462     iterations=     9 aa    -0.965187       -0.384752       -0.219386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36261844     iterations=     7 aa    -0.339365       -0.530293        0.430612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35634068     iterations=     6 aa    -0.995062        -2.28318       -0.751571    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30872322     iterations=    10 aa    -0.668278E-01     2.31057       -0.835782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54319416     iterations=     9 aa      1.21828        0.313904E-01    -1.85688    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30872322     iterations=    15 aa    -0.131624        -1.09299        -1.66290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13828495     iterations=     9 aa     0.841702         1.79583       -0.359443    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30872322     iterations=    18 aa      1.11075        0.520666         2.19936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13828495     iterations=    12 aa      1.23043         1.60459       -0.635783    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30872322     iterations=    10 aa     -2.34382       -0.707667         1.12531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51734274     iterations=    21 aa     -1.34810         2.50925        -1.58682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34105462     iterations=    12 aa      2.17008       -0.806663E-01   -0.633852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51734274     iterations=    10 aa     0.600910        0.850623        0.620441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53288877     iterations=     9 aa    -0.636084        -1.32847        -1.66498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42364007     iterations=    15 aa     -1.84101        0.391347       -0.476633E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01836907     iterations=    14 aa      2.52985        0.241483         1.89909    
guidesymopt> BEST orientation guidesym value     -21.30872322     for aa      1.110746659        0.5206660610         2.199356868     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2532575     RMS=    0.7362037516E-02
guidesymcheck> mean and sd:         0.3744846584        0.3288025192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8646859336        1.8646859336       -3.1940937333
guidesymcheck> mean and sd:         0.3516465149        0.2805423805 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.2496602229        1.9080526747       -3.0905813708
      34        1.4352995258        3.2999854594       -3.1940937333
guidesymcheck> suggest replacing atom       34 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16815 E=     -119.8648062773 steps=   90 RMS= 0.69682E-02                               t=     1032.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16816 E=     -120.4560404377 steps=   90 RMS= 0.73743E-02                               t=     1032.5
guidesymcheck> new minimum improves the energy from     -120.2532575     to     -120.4560404    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16817 E=    -120.169301982626     steps=   79 RMS= 0.67276E-02 Markov E=    -120.456040437674     t=     1032.6
guidesymopt> initial guidesym value for identity orientation=    -19.92093268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83573000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21827805     iterations=     9 aa     -1.41402         2.05677         1.31192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49999419     iterations=    11 aa     -2.32086         1.02462        -1.24845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49045217     iterations=    11 aa     0.506064        -2.11271       -0.446875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49999419     iterations=    11 aa    -0.647738        -2.13102        0.522133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49045217     iterations=     6 aa     0.785943         1.03706        -2.26589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49999419     iterations=    11 aa    -0.700932         1.08288         2.39888    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83573000     iterations=    16 aa     0.956441       -0.378657        0.723432    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83573000     iterations=    19 aa      1.02205       -0.243102        0.983706    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83573000     iterations=    12 aa    -0.655476E-01     2.27446       -0.868188    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49999419     iterations=    19 aa     -2.35477        0.780999        -1.17355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19913444     iterations=     9 aa     -1.18465         1.17114        -1.07209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49999419     iterations=    11 aa     0.817158        0.526376       -0.439193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19007861     iterations=    12 aa    -0.228981       -0.984960       -0.964233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28401478     iterations=    19 aa     0.784220        -2.20849       -0.590482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20480787     iterations=    13 aa      2.53642        0.741920E-01     1.60155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02221398     iterations=    10 aa     0.209315E-01    0.175277       -0.247733    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83573000     iterations=    19 aa      1.12783        0.118701         1.59016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49999419     iterations=    13 aa     -2.29217       -0.190375       -0.799952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44313467     iterations=    14 aa      1.85939        -2.08971        -1.22152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49999419     iterations=    16 aa     0.311566        0.943123        0.810978    
guidesymopt> BEST orientation guidesym value     -20.83573000     for aa     0.9564407524       -0.3786572858        0.7234320357     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1693020     RMS=    0.6727646774E-02
guidesymcheck> mean and sd:         0.4252465045        0.3491838514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.3399216758        2.3399216758       -3.2160064099
guidesymcheck> mean and sd:         0.3967931093        0.2604637132 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.2573396263        3.5972613021       -3.2160064099
      50        1.3189649838        2.1333374852       -3.4809568431
guidesymcheck> suggest replacing atom       50 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16818 E=     -120.1693571519 steps=   39 RMS= 0.64518E-02                               t=     1032.6
guidesymcheck> suggest replacing atom       34 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16819 E=     -120.0755436098 steps=   65 RMS= 0.64630E-02                               t=     1032.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16820 E=    -119.480425967385     steps=  116 RMS= 0.64334E-02 Markov E=    -120.169301982626     t=     1032.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16821 E=    -120.732882723957     steps=   70 RMS= 0.59911E-02 Markov E=    -120.169301982626     t=     1032.8
guidesymopt> initial guidesym value for identity orientation=    -19.83736699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09968240    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93130243     iterations=    15 aa      1.11013        0.199676         1.77637    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09968240     iterations=     9 aa     -2.49374        -1.59957       -0.330564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14368994     iterations=    13 aa     0.636792        -1.92919        -1.79332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91719803     iterations=     6 aa     0.307162       -0.295376       -0.773570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91719803     iterations=     6 aa     0.242637         2.95335       -0.598183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24134665     iterations=    10 aa      1.14290         1.78124        0.123716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05535067     iterations=    13 aa      2.15726       -0.726169         1.13828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38586697     iterations=    13 aa    -0.489144        -1.37657        -1.57539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97957895     iterations=    11 aa     0.306554        -2.48840        -1.21274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30374021     iterations=    32 aa    -0.468814         2.35992         1.25526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07381533     iterations=    20 aa      1.05694        -1.72042        0.488284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91719803     iterations=     6 aa     0.395692       -0.127311        0.122200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07381533     iterations=    21 aa    -0.734244        0.947271        0.862083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82924238     iterations=     8 aa      1.33692        0.793082        0.317052    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93130243     iterations=    18 aa     0.885195       -0.435004        0.627992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09968240     iterations=    14 aa    -0.323545        0.143406         2.40286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06529400     iterations=    14 aa      1.79128         2.71119        0.871490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52163903     iterations=    21 aa     -1.42542       -0.570472        -2.89079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52919485     iterations=     7 aa      1.13667       -0.319251        -2.01434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30374021     iterations=    25 aa      1.73399         1.17784       -0.464737E-01
guidesymopt> BEST orientation guidesym value     -20.93130243     for aa      1.110134116        0.1996762452         1.776367813     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7328827     RMS=    0.5991122756E-02
guidesymcheck> mean and sd:         0.3728481563        0.3363323559 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.2885432449        2.2885432449       -3.3627187810
guidesymcheck> mean and sd:         0.3747920548        0.3141137202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9896597032        4.2782029481       -3.3627187810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16822 E=    -120.271564261219     steps=   95 RMS= 0.54902E-02 Markov E=    -120.732882723957     t=     1032.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16823 E=    -120.732148744220     steps=   84 RMS= 0.71141E-02 Markov E=    -120.732882723957     t=     1032.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16824 E=    -120.637457438098     steps=   74 RMS= 0.59535E-02 Markov E=    -120.732148744220     t=     1033.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16825 E=    -118.965296962463     steps=  109 RMS= 0.77950E-02 Markov E=    -120.732148744220     t=     1033.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16826 E=    -119.957214955378     steps=  139 RMS= 0.62529E-02 Markov E=    -120.732148744220     t=     1033.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16827 E=    -120.815039756967     steps=   97 RMS= 0.68404E-02 Markov E=    -120.732148744220     t=     1033.2
guidesymopt> initial guidesym value for identity orientation=    -19.94656124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28924712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27563787     iterations=     7 aa     -1.46313       -0.159148        0.181941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15912723     iterations=    13 aa     -2.32970       -0.819758        -1.06225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05264991     iterations=    11 aa     0.602214        0.478756         2.49321    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52171994     iterations=    15 aa    -0.243785       -0.821107         1.13012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25725714     iterations=    28 aa    -0.931097        0.235219         1.63846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28924712     iterations=     8 aa     -1.40102         1.89764        0.411773    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55333233     iterations=    16 aa     -1.89154         2.16638        -1.49738    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12907755     iterations=    15 aa      1.18971         2.20606        -1.39025    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12907755     iterations=    12 aa      1.12215         1.03178         2.63860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96529165     iterations=     9 aa     -1.50636         2.30706        0.402652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59280963     iterations=     9 aa      1.84235        -1.19259        0.329138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59740208     iterations=    20 aa      1.48442       -0.703935E-01     1.54250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52171994     iterations=     7 aa     0.105975       -0.946456         1.87327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17068495     iterations=    12 aa     0.260172        -2.82756        0.108072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06768753     iterations=     7 aa     -2.05569       -0.626977        -1.23805    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12907755     iterations=    14 aa     0.281054        -1.05788       -0.972661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48079054     iterations=     9 aa    -0.378572         1.38620         1.87903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59280963     iterations=    18 aa     -1.04672        0.126845         1.36157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48079054     iterations=    12 aa      1.22714        0.238572       -0.960672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55333233     iterations=    12 aa     -1.21064        -1.81553        0.177667    
guidesymopt> BEST orientation guidesym value     -21.12907755     for aa      1.122146022         1.031779490         2.638602442     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8150398     RMS=    0.6840446645E-02
guidesymcheck> mean and sd:         0.4057086813        0.3484960647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7000868871        1.7000868871       -3.5741849750
guidesymcheck> mean and sd:         0.3939331532        0.3212829233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4312621977        1.8778485883       -3.5935833120
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16828 E=    -119.983987193231     steps=   61 RMS= 0.78923E-02 Markov E=    -120.815039756967     t=     1033.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16829 E=    -121.024419499928     steps=   85 RMS= 0.70152E-02 Markov E=    -120.815039756967     t=     1033.3
guidesymopt> initial guidesym value for identity orientation=    -19.90536190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30448803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30373118     iterations=     8 aa    -0.998455        -1.37255         1.76759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07383674     iterations=     8 aa     -2.84012       -0.694056        0.692629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28337166     iterations=     8 aa    -0.185989       -0.701512E-01   -0.960766E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50598621     iterations=     8 aa     -1.26456        0.864982        -1.00764    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50598621     iterations=     7 aa      1.11341         1.52933         1.33279    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50598621     iterations=    11 aa     0.539441E-01     2.13103        -2.40341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31088366     iterations=    14 aa      2.10490       -0.709003         1.32869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22952662     iterations=    10 aa     -1.47148        -2.04483        -1.75021    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65653156     iterations=    21 aa      1.84483         1.23815        0.117980E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30448803     iterations=    14 aa      1.26034        -2.03853        0.858692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50624979     iterations=     9 aa     0.304727         1.30897         1.12672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46145529     iterations=    15 aa     -1.20718        0.758488        -2.55061    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65653156     iterations=    13 aa      1.61314         1.53841        0.199104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28337166     iterations=    17 aa      1.71124        -2.57491       -0.303325    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69254880     iterations=    14 aa     0.229879         1.09235         1.64451    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69254880     iterations=    11 aa     -1.23665        -1.84811        0.591450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10454703     iterations=     8 aa      1.69423       -0.144365         2.20469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31088366     iterations=     6 aa     0.658912        -1.83371        0.218239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25884697     iterations=    11 aa      1.35973        -1.09318        -1.49685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31088366     iterations=     9 aa    -0.886464        0.902965         1.03866    
guidesymopt> BEST orientation guidesym value     -20.69254880     for aa     0.2298793446         1.092348602         1.644511229     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0244195     RMS=    0.7015203456E-02
guidesymcheck> mean and sd:         0.5393820429        0.5012018312 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        3.0811253536        3.0811253536       -3.5902013754
guidesymcheck> mean and sd:         0.5516702217        0.5056084812 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.9442001956        6.0253255492       -3.5902013754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16830 E=    -119.790552195179     steps=   78 RMS= 0.51250E-02 Markov E=    -121.024419499928     t=     1033.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16831 E=    -120.397163442459     steps=   86 RMS= 0.57518E-02 Markov E=    -121.024419499928     t=     1033.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16832 E=    -120.678801382682     steps=  111 RMS= 0.64532E-02 Markov E=    -121.024419499928     t=     1033.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16833 E=    -120.198217286560     steps=   55 RMS= 0.79215E-02 Markov E=    -121.024419499928     t=     1033.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16834 E=    -119.878754129656     steps=   73 RMS= 0.63389E-02 Markov E=    -121.024419499928     t=     1033.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16835 E=    -120.942150810632     steps=   69 RMS= 0.53642E-02 Markov E=    -121.024419499928     t=     1033.6
guidesymopt> initial guidesym value for identity orientation=    -19.83207179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84618293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84618293     iterations=    13 aa     -1.11873         1.79411       -0.266286    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84618293     iterations=    10 aa     -2.27494       -0.181435        0.997600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45750426     iterations=    11 aa     -2.37056        0.327841        -1.15757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24737795     iterations=    15 aa     -1.12181        -1.22093        -1.48076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43818609     iterations=    11 aa      1.26049         1.28866         1.15372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40948033     iterations=     9 aa     -1.07966        -2.17854        -1.20218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45750426     iterations=    12 aa     -1.84686        -1.11825       -0.438347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44539819     iterations=     8 aa     -2.42365        -1.78954       -0.953439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42532023     iterations=    12 aa     0.274325        -1.11974         1.64045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44539819     iterations=    11 aa      2.59353       -0.443748        0.558563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50716192     iterations=    14 aa    -0.674597E-01     2.43534         1.00471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27145980     iterations=    10 aa     -2.69384        0.418394        -1.33354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24737795     iterations=    20 aa     -2.12854       -0.301453        -2.38846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43638724     iterations=    10 aa      1.25846       -0.246805        0.624342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45031569     iterations=    12 aa      1.31914        -1.05703         1.68066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44539819     iterations=    19 aa      2.13899         2.20931        0.964770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30504040     iterations=     6 aa    -0.556685        0.693273         2.58302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55784292     iterations=    13 aa     0.635972        -1.34847        -2.82555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27769417     iterations=     9 aa     -1.07956         1.11694         1.07967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44539819     iterations=     8 aa    -0.547738        0.308741        0.756883    
guidesymopt> BEST orientation guidesym value     -20.84618293     for aa     -1.118734730         1.794108417       -0.2662858119     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9421508     RMS=    0.5364150996E-02
guidesymcheck> mean and sd:         0.4236344842        0.3304893756 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4480040218        0.4064633968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.2920166991        3.3666878927       -3.6198386025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16836 E=    -120.299923946790     steps=  104 RMS= 0.71422E-02 Markov E=    -120.942150810632     t=     1033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16837 E=    -120.217857579970     steps=  107 RMS= 0.50788E-02 Markov E=    -120.942150810632     t=     1033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16838 E=    -118.963501117590     steps=  126 RMS= 0.69125E-02 Markov E=    -120.942150810632     t=     1033.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16839 E=    -120.569478930679     steps=  107 RMS= 0.76585E-02 Markov E=    -120.942150810632     t=     1033.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16840 E=    -120.494353930848     steps=   61 RMS= 0.55579E-02 Markov E=    -120.942150810632     t=     1033.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16841 E=    -120.592051583167     steps=   94 RMS= 0.55223E-02 Markov E=    -120.942150810632     t=     1033.9
guidesymopt> initial guidesym value for identity orientation=    -19.77935078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51154397    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53486472     iterations=    13 aa    -0.332647        -2.16719        0.625503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23608267     iterations=    18 aa     -1.56412        -1.89647        0.621384E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36415696     iterations=    10 aa     0.179393E-01     2.48605        0.531857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95631763     iterations=    13 aa     0.874142         2.59724         1.33977    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93538018     iterations=    10 aa    -0.905772         1.91624       -0.433418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35533705     iterations=    13 aa     0.452813         2.03981         1.92022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69282551     iterations=    12 aa      2.63239         1.03119        -2.05696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16015621     iterations=     7 aa     0.344830E-01    0.322968        0.718926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00224066     iterations=    11 aa    -0.231166         1.07448        -2.43013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18397803     iterations=     8 aa      1.60350         1.98356         1.78899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35533705     iterations=    12 aa    -0.483863        -1.87093         1.98357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58225654     iterations=     9 aa      2.24741         1.38196         1.37866    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93538018     iterations=    22 aa     0.923556E-01    -1.13678        -1.29634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18995116     iterations=    14 aa     -1.86811        0.122418        -2.14929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05700934     iterations=    14 aa      1.21308         1.03091        0.601709    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93538018     iterations=    11 aa    -0.483361         2.11232       -0.685741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38009528     iterations=    21 aa      2.25029         2.05742        0.944836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51154397     iterations=    18 aa    -0.722087       -0.713199       -0.193093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53486472     iterations=    13 aa     0.102595         1.06852         1.08066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23608267     iterations=    14 aa     -2.61442        0.386403       -0.769417    
guidesymopt> BEST orientation guidesym value     -20.93538018     for aa    -0.4833606200         2.112318453       -0.6857407786     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5920516     RMS=    0.5522251568E-02
guidesymcheck> mean and sd:         0.4146294123        0.3302161842 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4102022735        1.4102022735       -3.4378907402
      31        1.5813070240        1.5813070240       -3.0008913019
guidesymcheck> suggest replacing atom       31 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16842 E=     -119.4990546369 steps=   68 RMS= 0.49661E-02                               t=     1034.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16843 E=     -119.9682284390 steps=   53 RMS= 0.78550E-02                               t=     1034.1
guidesymcheck> mean and sd:         0.4087147057        0.3056996152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.3988242400        1.4379451167       -3.5326982946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16844 E=    -120.158685843784     steps=   96 RMS= 0.60100E-02 Markov E=    -120.592051583167     t=     1034.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16845 E=    -120.484670200857     steps=   79 RMS= 0.73554E-02 Markov E=    -120.592051583167     t=     1034.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16846 E=    -120.607904665052     steps=  155 RMS= 0.55421E-02 Markov E=    -120.592051583167     t=     1034.2
guidesymopt> initial guidesym value for identity orientation=    -20.12106934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56807314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26659741     iterations=     6 aa    -0.287989       -0.546467        0.286100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55918876     iterations=     9 aa    -0.415434        0.775607       -0.506906    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59732604     iterations=    12 aa     -1.06288        -1.90128        0.424869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51847556     iterations=    10 aa    -0.978433E-01    -1.05921         1.50800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17446570     iterations=     9 aa      1.00105         1.45734        -1.51322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54303723     iterations=    13 aa     -2.61961         1.12309       -0.965919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51847556     iterations=    10 aa      2.30294       -0.178156       -0.799140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51066239     iterations=     7 aa     -1.44825        0.487080       -0.575221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26357777     iterations=     7 aa    -0.156300       -0.340926E-01    0.182044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22891374     iterations=     9 aa     0.556763E-01   -0.368724        -2.70632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18817172     iterations=    11 aa     0.636644        -1.34915        0.327599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99912723     iterations=     8 aa    -0.823584        -1.05929        -2.50184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59732604     iterations=    11 aa     0.829767        0.550878       -0.196441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56807314     iterations=    11 aa     -1.19207        0.904675         2.74968    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55918876     iterations=    21 aa    -0.252157        -2.42745       -0.863639    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99912723     iterations=    15 aa     -2.09974        0.736320        0.558515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59732604     iterations=     8 aa     -1.51410         2.45656        -1.55010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17126233     iterations=     8 aa     -1.67855       -0.166422         2.48086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59732604     iterations=    14 aa      1.10747       -0.245728        -1.65286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26487153     iterations=    10 aa      1.47267       -0.716076        -1.15197    
guidesymopt> BEST orientation guidesym value     -20.99912723     for aa    -0.8235838362        -1.059290512        -2.501835110     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6079047     RMS=    0.5542140256E-02
guidesymcheck> mean and sd:         0.4107607465        0.2988404338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4188525203        0.3523247207 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.6923497052        1.8224988186       -2.9199066718
      11        2.0108182082        2.9753310693       -3.5478093775
guidesymcheck> suggest replacing atom       11 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16847 E=     -119.6830481726 steps=   85 RMS= 0.66297E-02                               t=     1034.3
guidesymcheck> suggest replacing atom       27 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16848 E=     -120.0171270531 steps=   65 RMS= 0.55720E-02                               t=     1034.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16849 E=    -120.016659978678     steps=   65 RMS= 0.71422E-02 Markov E=    -120.607904665052     t=     1034.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16850 E=    -120.253337401616     steps=   66 RMS= 0.69915E-02 Markov E=    -120.607904665052     t=     1034.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16851 E=    -119.964406382074     steps=  176 RMS= 0.69829E-02 Markov E=    -120.607904665052     t=     1034.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16852 E=    -118.910901593250     steps=  122 RMS= 0.72433E-02 Markov E=    -120.607904665052     t=     1034.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16853 E=    -119.581675727030     steps=  105 RMS= 0.70871E-02 Markov E=    -120.607904665052     t=     1034.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16854 E=    -120.207053567387     steps=   79 RMS= 0.72689E-02 Markov E=    -120.607904665052     t=     1034.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16855 E=    -119.077878356670     steps=  131 RMS= 0.78666E-02 Markov E=    -120.607904665052     t=     1034.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16856 E=    -120.053277621692     steps=   59 RMS= 0.69321E-02 Markov E=    -120.607904665052     t=     1034.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16857 E=    -119.870244261061     steps=  117 RMS= 0.74037E-02 Markov E=    -120.607904665052     t=     1034.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16858 E=    -120.332295458599     steps=   53 RMS= 0.70623E-02 Markov E=    -120.607904665052     t=     1034.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16859 E=    -119.671479575389     steps=  179 RMS= 0.76387E-02 Markov E=    -120.607904665052     t=     1035.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16860 E=    -120.336840304843     steps=   77 RMS= 0.71045E-02 Markov E=    -120.607904665052     t=     1035.1
guidesymopt> initial guidesym value for identity orientation=    -20.03404485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49581194    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49581194     iterations=    15 aa      1.72139        -2.25914         1.03937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10788755     iterations=     8 aa    -0.364437        -1.51160       -0.445232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10086307     iterations=    14 aa     -1.47466        0.900459         1.51811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31247198     iterations=    10 aa      1.19330         1.84114        0.376067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13833752     iterations=    11 aa    -0.208495       -0.866257       -0.791887    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01203922     iterations=    18 aa     0.655685         2.33143        -1.04339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19425938     iterations=    17 aa    -0.401369       -0.558782        0.211728E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98648877     iterations=     9 aa    -0.961203        -2.60618         1.28801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31247198     iterations=    19 aa    -0.784824         1.40947        -3.01510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31247198     iterations=    17 aa      1.40155         1.66839        0.236312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08528830     iterations=    16 aa    -0.862106         1.45500        0.523320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14825981     iterations=     9 aa    -0.573171        -2.16894        -1.44968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64912721     iterations=    12 aa    -0.350410        -2.21812        0.775705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14825981     iterations=     9 aa      1.19833        -1.50406       -0.301472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49581194     iterations=     9 aa      1.76709        -2.23679         1.04612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27227735     iterations=    14 aa      2.13097         1.20415         1.12615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29851515     iterations=     7 aa      1.55077        -1.69217       -0.842175E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64912721     iterations=    20 aa     0.719305        0.699968        0.710948E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19425938     iterations=    10 aa    -0.633140       -0.326055       -0.884907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95975330     iterations=    17 aa     0.539244        -1.49384        -2.56305    
guidesymopt> BEST orientation guidesym value     -21.01203922     for aa     0.6556852705         2.331428556        -1.043385061     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3368403     RMS=    0.7104518475E-02
guidesymcheck> mean and sd:         0.3957245392        0.3692403608 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.7091356164        1.7091356164       -3.0177336015
      11        1.9052497358        1.9052497358       -3.2842836489
guidesymcheck> suggest replacing atom       11 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16861 E=     -119.8692903695 steps=   66 RMS= 0.70259E-02                               t=     1035.1
guidesymcheck> suggest replacing atom       27 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16862 E=     -120.6128717530 steps=  111 RMS= 0.79718E-02                               t=     1035.2
guidesymcheck> mean and sd:         0.4085433826        0.3761003747 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.8267109471        1.8627200869       -2.8276628378
guidesymcheck> new minimum improves the energy from     -120.3368403     to     -120.6128718    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16863 E=    -120.330909195271     steps=   82 RMS= 0.78804E-02 Markov E=    -120.612871752953     t=     1035.2
guidesymopt> initial guidesym value for identity orientation=    -20.13617447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63322489    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30689341     iterations=    13 aa      2.32967        -1.07326         1.70024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63322489     iterations=    17 aa    -0.193163         1.11454         1.44510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07035677     iterations=    16 aa      1.94058        0.130098         1.71051    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10964330     iterations=    15 aa      2.34009         1.69090        -1.47418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31419489     iterations=     7 aa     0.987020         1.39401         2.10463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63322489     iterations=    12 aa    -0.407484        -2.12400        0.515471    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10964330     iterations=    12 aa     0.806492       -0.519695        0.485525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61205596     iterations=    16 aa     0.505619        -2.27699         1.11138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73094074     iterations=    10 aa     0.762195        0.237318E-01    -1.42976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62292704     iterations=     8 aa     -1.49002        0.387198       -0.493128    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36243509     iterations=    12 aa     0.960665        0.516354        0.203695    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10964330     iterations=     8 aa      1.12036        0.529673         2.30906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36243509     iterations=    10 aa     -1.21883        -1.74950        0.709778    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10964330     iterations=    13 aa      1.75188         2.04833        -1.37329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62292704     iterations=    11 aa     0.666467        -1.92692        -1.86195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20446400     iterations=     7 aa      1.61016        -1.95313       -0.173259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53606638     iterations=    15 aa    -0.391704        -1.43856        -1.44019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30689341     iterations=    13 aa     0.180148         1.16708        0.388944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49426868     iterations=    13 aa     0.432664       -0.409443        -3.01508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69429280     iterations=    13 aa      2.30584       -0.751286        -1.29560    
guidesymopt> BEST orientation guidesym value     -21.10964330     for aa      1.120360337        0.5296728989         2.309060078     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6128718     RMS=    0.7880419760E-02
guidesymcheck> mean and sd:         0.4354103008        0.3908629983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9511238224        1.9511238224       -3.1574107721
guidesymcheck> mean and sd:         0.4141776687        0.3552682955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16864 E=    -120.083982855713     steps=   91 RMS= 0.72562E-02 Markov E=    -120.612871752953     t=     1035.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16865 E=    -120.012900577476     steps=   81 RMS= 0.68539E-02 Markov E=    -120.612871752953     t=     1035.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16866 E=    -120.030091449223     steps=  126 RMS= 0.66461E-02 Markov E=    -120.612871752953     t=     1035.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16867 E=    -119.016479025997     steps=   89 RMS= 0.56116E-02 Markov E=    -120.612871752953     t=     1035.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16868 E=    -119.397371015845     steps=   84 RMS= 0.69007E-02 Markov E=    -120.612871752953     t=     1035.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16869 E=    -120.178638121372     steps=   80 RMS= 0.61261E-02 Markov E=    -120.612871752953     t=     1035.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16870 E=    -120.614497857353     steps=   91 RMS= 0.61189E-02 Markov E=    -120.612871752953     t=     1035.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16871 E=    -119.794776525149     steps=   96 RMS= 0.54142E-02 Markov E=    -120.614497857353     t=     1035.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16872 E=    -119.612223272464     steps=  107 RMS= 0.67306E-02 Markov E=    -120.614497857353     t=     1035.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16873 E=    -119.811230822865     steps=  150 RMS= 0.76993E-02 Markov E=    -120.614497857353     t=     1035.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16874 E=    -120.206632063916     steps=   87 RMS= 0.72887E-02 Markov E=    -120.614497857353     t=     1035.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16875 E=    -119.847233302744     steps=  161 RMS= 0.76544E-02 Markov E=    -120.614497857353     t=     1036.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16876 E=    -119.196201637687     steps=  139 RMS= 0.68570E-02 Markov E=    -120.614497857353     t=     1036.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16877 E=    -120.587879224174     steps=   97 RMS= 0.78784E-02 Markov E=    -120.614497857353     t=     1036.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16878 E=    -118.667442438377     steps=   67 RMS= 0.67530E-02 Markov E=    -120.614497857353     t=     1036.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16879 E=    -120.824359231468     steps=   73 RMS= 0.50199E-02 Markov E=    -120.614497857353     t=     1036.2
guidesymopt> initial guidesym value for identity orientation=    -20.29270243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19430485    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33073651     iterations=    13 aa      1.54693       -0.859049        0.805474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63434384     iterations=    23 aa     -1.20400        -1.66716        0.118722E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19430485     iterations=    15 aa     0.377831         2.34068       -0.976168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61753213     iterations=     9 aa     -1.06431         2.16715         1.21447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29984446     iterations=     7 aa     0.716655         1.16145        -1.10467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61753213     iterations=    11 aa     -1.17141        0.862080E-02    -1.66544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63434384     iterations=    20 aa     -2.04177         1.91683        -1.67664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44374171     iterations=    11 aa     -1.08087        -2.35803       -0.866156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35955197     iterations=     7 aa     0.187841E-01     1.00494        0.159379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28882488     iterations=    15 aa     0.886913        0.155456        0.313680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69626809     iterations=    11 aa      1.93964         1.94326         1.42759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69626809     iterations=    10 aa     0.539065         1.13349        -2.31044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61753213     iterations=    11 aa      1.98355        0.891304       -0.580086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35169027     iterations=    16 aa     -1.64251       -0.504618         1.04531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37998997     iterations=     9 aa     -2.24537       -0.140245        -2.18245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28577710     iterations=     8 aa      1.08356       -0.187069E-01     2.85076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69626809     iterations=    13 aa     -1.08967       -0.392205         1.96088    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42571671     iterations=     9 aa    -0.514077        0.421228       -0.870397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63434384     iterations=    10 aa     0.991587        0.520411       -0.811975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44374171     iterations=    12 aa    -0.976181       -0.381857         2.58271    
guidesymopt> BEST orientation guidesym value     -21.19430485     for aa     -1.404175982         1.666992649       -0.5475043348E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8243592     RMS=    0.5019930286E-02
guidesymcheck> mean and sd:         0.4038442592        0.3206773650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4115192610        0.3464982704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7570210023        2.5421923798       -3.2844281277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16880 E=    -119.694354970135     steps=   93 RMS= 0.58217E-02 Markov E=    -120.824359231468     t=     1036.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16881 E=    -120.164565842145     steps=  114 RMS= 0.68540E-02 Markov E=    -120.824359231468     t=     1036.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16882 E=    -120.769426126870     steps=  131 RMS= 0.72385E-02 Markov E=    -120.824359231468     t=     1036.4
guidesymopt> initial guidesym value for identity orientation=    -20.36575761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45321382    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69243199     iterations=     9 aa      2.35012        0.450162         1.00399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32101142     iterations=    10 aa    -0.226846         1.83033       -0.670091    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75817631     iterations=    22 aa    -0.898282       -0.686896       -0.295763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05988775     iterations=    14 aa     -1.29935       -0.789544        -1.58342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67952587     iterations=    17 aa     -1.06296        -1.88231        0.318492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15431147     iterations=    12 aa      2.66164       -0.604987       -0.231579E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75817631     iterations=     9 aa      2.14393        0.146185       -0.925168    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75817631     iterations=    16 aa     -1.06526       -0.450491       -0.744816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68015878     iterations=    10 aa      1.35818         2.21125        -1.34344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69243199     iterations=     7 aa     0.649128        -2.15195       -0.582049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52301016     iterations=    10 aa      2.20597        0.662967       -0.392729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20722461     iterations=     9 aa      2.08392        0.216452        -2.27923    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75817631     iterations=     9 aa    -0.394407        -1.08493        0.717987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26643397     iterations=     9 aa    -0.237665E-01     1.26514        -2.35149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71052945     iterations=    12 aa     -2.16551         1.94278        0.858956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18768302     iterations=     8 aa     0.767246       -0.569168        -1.02644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27944287     iterations=    10 aa      1.30247         1.19793         1.72842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30205514     iterations=    12 aa     -1.78771       -0.328055         2.26910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69243199     iterations=    11 aa      2.33823        0.711589         1.09847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15431147     iterations=     9 aa    -0.673159E-01    0.540358        -2.48226    
guidesymopt> BEST orientation guidesym value     -20.75817631     for aa    -0.8982823233       -0.6868963310       -0.2957631402     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7694261     RMS=    0.7238547918E-02
guidesymcheck> mean and sd:         0.4766582527        0.3821740024 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4795728794        0.3940766706 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16883 E=    -120.059239068026     steps=   78 RMS= 0.70840E-02 Markov E=    -120.769426126870     t=     1036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16884 E=    -119.717484746144     steps=   95 RMS= 0.75635E-02 Markov E=    -120.769426126870     t=     1036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16885 E=    -120.528971933531     steps=   96 RMS= 0.78307E-02 Markov E=    -120.769426126870     t=     1036.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16886 E=    -119.684943332327     steps=   80 RMS= 0.72481E-02 Markov E=    -120.769426126870     t=     1036.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16887 E=    -120.270194623876     steps=   68 RMS= 0.66425E-02 Markov E=    -120.769426126870     t=     1036.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16888 E=    -120.781583513492     steps=   75 RMS= 0.71867E-02 Markov E=    -120.769426126870     t=     1036.7
guidesymopt> initial guidesym value for identity orientation=    -20.44023303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61597197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32035572     iterations=    14 aa    -0.535115        0.899120        -1.44508    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72706537     iterations=    13 aa      1.95307         2.01178         1.40884    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80945819     iterations=    20 aa      1.13502       -0.108481        -1.60687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72706537     iterations=     9 aa      1.14649        0.967162        -2.96918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12407531     iterations=     7 aa      2.13392        -1.82973       -0.285349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73392007     iterations=    13 aa      2.72987        0.285148E-01   -0.723849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57249634     iterations=    13 aa      2.39470        0.137008       -0.597435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25974180     iterations=     5 aa     -2.85420        0.349630       -0.438641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73392007     iterations=     8 aa      2.47411        0.874504       -0.517944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26079953     iterations=    15 aa    -0.744204         1.94566        -1.45428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40149400     iterations=    14 aa      1.18728        -1.45071        -1.35727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70599449     iterations=     7 aa     -1.60154         1.46652        0.565801E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40149400     iterations=    11 aa    -0.560449         1.80036        -2.01577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72706537     iterations=    16 aa    -0.463692        0.821896       -0.538174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29058316     iterations=    10 aa     -1.03419        0.930747        0.868628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72706537     iterations=    14 aa     -2.19503        -1.87625        -1.44412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29058316     iterations=    16 aa     -1.56914        0.267477         1.77559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73392007     iterations=    12 aa    -0.687804         2.56920        0.601592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73392007     iterations=     8 aa     0.161116         2.57516        0.376019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79958803     iterations=    14 aa      2.00083        -1.70966        -1.65212    
guidesymopt> BEST orientation guidesym value     -20.80945819     for aa      1.135024077       -0.1084814370        -1.606866013     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7815835     RMS=    0.7186694298E-02
guidesymcheck> mean and sd:         0.4621956668        0.3439816779 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4751985293        0.3654773936 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16889 E=    -119.433644774566     steps=  144 RMS= 0.71782E-02 Markov E=    -120.781583513492     t=     1036.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16890 E=    -119.825922126534     steps=   75 RMS= 0.67282E-02 Markov E=    -120.781583513492     t=     1036.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16891 E=    -120.517049015665     steps=   73 RMS= 0.73408E-02 Markov E=    -120.781583513492     t=     1036.9
guidesymopt> initial guidesym value for identity orientation=    -20.54723594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91922215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88606412     iterations=     8 aa     -1.01140        0.775881E-01     1.23078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71994258     iterations=    20 aa     -1.92103         2.08074        0.883050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69685951     iterations=     7 aa      1.39627       -0.179637         1.63498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88606412     iterations=     8 aa      2.07096       -0.819565        0.410247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64556668     iterations=    20 aa     -2.10447         2.23529        0.497425E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40091465     iterations=     8 aa     0.974099E-02     2.07180        -1.74440    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91922215     iterations=    13 aa     0.400759        -2.30782         1.01394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71994258     iterations=     8 aa    -0.585847       -0.305592        -1.06506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52956782     iterations=     7 aa      1.03285         1.01258         1.53615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57660322     iterations=     6 aa     -1.56377        0.627807         1.64610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47964792     iterations=    10 aa    -0.221856        0.509232         2.56234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72764945     iterations=    13 aa     -2.26871        -1.07527       -0.655896    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91922215     iterations=    10 aa      1.15296       -0.212602        -1.81877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64556668     iterations=    13 aa     0.622330E-01   -0.533774E-01     1.06725    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91922215     iterations=    21 aa     -1.48478        -1.54685       -0.214379E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72899541     iterations=    12 aa    -0.907766         2.03575       -0.307222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71994258     iterations=    14 aa      2.22685        -2.21134       -0.990180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88606412     iterations=    14 aa     -1.18700        -2.31220        -1.27987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88606412     iterations=    16 aa      1.82584        -1.23056        0.170915    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93286276     iterations=    14 aa     -1.27437        0.448371        -2.17971    
guidesymopt> BEST orientation guidesym value     -20.93286276     for aa     -1.274370859        0.4483709688        -2.179706987     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5170490     RMS=    0.7340826415E-02
guidesymcheck> mean and sd:         0.4636186260        0.3225120460 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4413470589        1.4413470589       -3.4766802436
guidesymcheck> mean and sd:         0.4667799990        0.3387290172 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16892 E=    -120.171121365448     steps=   77 RMS= 0.64434E-02 Markov E=    -120.517049015665     t=     1037.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16893 E=    -119.735739173399     steps=   82 RMS= 0.65622E-02 Markov E=    -120.517049015665     t=     1037.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16894 E=    -120.759508980791     steps=  100 RMS= 0.78217E-02 Markov E=    -120.517049015665     t=     1037.1
guidesymopt> initial guidesym value for identity orientation=    -20.59793906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73022336    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80909057     iterations=     9 aa    -0.190201        -1.13250        -1.72885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86787561     iterations=     9 aa    -0.307792         1.12150         1.87811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73114520     iterations=    14 aa      3.16353        0.326287       -0.152718    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86787561     iterations=    12 aa     -1.80465        -1.20968       -0.243400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46735242     iterations=     8 aa     -1.89236         1.10158         1.54070    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08730762     iterations=    10 aa      1.89172        0.747578       -0.582714    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66827347     iterations=    13 aa     0.762567        -1.67349        0.193622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86880007     iterations=    12 aa      1.89436        -1.13085        0.241698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66827347     iterations=    11 aa    -0.368786         1.25378       -0.604990E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86787561     iterations=    16 aa     -2.30677       -0.296236E-01   -0.872797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80909057     iterations=     8 aa     -1.21258         1.78324       -0.221833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26899958     iterations=    16 aa    -0.959147        -2.79151       -0.771391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86787561     iterations=    14 aa     0.538773        -2.33412         1.07084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43639973     iterations=     9 aa     0.430991       -0.952275        -2.16500    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08730762     iterations=    10 aa      2.20118       -0.613466        -1.32992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26899958     iterations=     8 aa      1.44897        -2.23492       -0.330917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86880007     iterations=    14 aa    -0.792068        0.524649        0.312220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56337895     iterations=    27 aa    -0.979114        -2.73144        -1.48019    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08730762     iterations=     7 aa     -1.33694        0.772539        -2.31321    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08730762     iterations=    18 aa      2.13936        0.577073E-01    -1.00518    
guidesymopt> BEST orientation guidesym value     -21.08730762     for aa     -1.336941111        0.7725388384        -2.313208915     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7595090     RMS=    0.7821687394E-02
guidesymcheck> mean and sd:         0.4556765436        0.3499499922 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4669625480        0.3931144744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6466176944        1.8623651267       -3.3717869793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16895 E=    -119.059811376862     steps=   89 RMS= 0.79625E-02 Markov E=    -120.759508980791     t=     1037.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16896 E=    -120.810112328801     steps=   81 RMS= 0.73454E-02 Markov E=    -120.759508980791     t=     1037.3
guidesymopt> initial guidesym value for identity orientation=    -20.51068874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71662909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82143307     iterations=    13 aa     0.623043       -0.730343       -0.621914E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82143307     iterations=     8 aa    -0.799056         2.06353       -0.417101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46569675     iterations=     8 aa      2.46434        -1.87102        0.637036    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82932472     iterations=    12 aa     -2.35950        0.402056        -1.07587    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97933116     iterations=    10 aa      2.19727       -0.285893        -1.17810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71662909     iterations=    10 aa     0.459062        0.651915       -0.290561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38863552     iterations=     9 aa     0.534345        -1.35034        -1.53172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26916150     iterations=    13 aa     -1.44091       -0.640742        -1.15256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82143307     iterations=     8 aa     0.905507       -0.392617        0.776076    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97933116     iterations=    11 aa     -1.24644         1.21573        -2.68550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72563625     iterations=     7 aa      2.11233        -1.65170        -1.24784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39229173     iterations=    20 aa    -0.217524        -1.49353       -0.310009E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35698568     iterations=    11 aa      1.83733        0.247690        0.535638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66635216     iterations=    10 aa    -0.574972E-01   -0.780627         1.13483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72563625     iterations=     7 aa      2.36864       -0.710501       -0.980466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21656237     iterations=    10 aa     -1.78233       -0.935736        0.186895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82932472     iterations=    25 aa     0.890808        0.458452       -0.648342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66635216     iterations=    11 aa    -0.572850         2.50623        0.776308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56276034     iterations=    14 aa     -1.49491        0.446332       -0.660310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82143307     iterations=    15 aa     -1.90306        -2.16059         1.48977    
guidesymopt> BEST orientation guidesym value     -20.97933116     for aa      2.197271642       -0.2858930072        -1.178096689     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8101123     RMS=    0.7345420773E-02
guidesymcheck> mean and sd:         0.4868981363        0.4030815625 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4454442784        0.3288700098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16897 E=    -120.785430443355     steps=   72 RMS= 0.77063E-02 Markov E=    -120.810112328801     t=     1037.3
guidesymopt> initial guidesym value for identity orientation=    -20.37160443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63242829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26381526     iterations=     8 aa     0.458350        -2.82528        0.535348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51946272     iterations=    20 aa     0.116133       -0.750246         1.45624    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68570245     iterations=     8 aa     0.745555        -2.04208       -0.334108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48499406     iterations=    12 aa      1.54905       -0.373390       -0.512617    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70898074     iterations=    21 aa     0.361334         1.09582        -2.12821    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63242829     iterations=    18 aa    -0.995976         1.07274         2.63018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35467850     iterations=    13 aa      1.31547         1.75074        -1.58916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48499406     iterations=     8 aa    -0.447639        -1.90028         1.85079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63242829     iterations=    17 aa    -0.603356         1.14504         2.19977    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25906299     iterations=    14 aa     -1.23158         1.58519         1.22773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29393466     iterations=    15 aa     -2.11538       -0.956093        -1.56315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66591106     iterations=    28 aa     0.659651       -0.853369       -0.272069    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86925245     iterations=    14 aa      1.54937         1.33315       -0.169294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63242829     iterations=    29 aa    -0.171834         1.13791         1.62066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01363931     iterations=     9 aa      1.77836        0.255182         1.34444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70898074     iterations=     9 aa    -0.205312        0.964592        -1.17810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29393466     iterations=    12 aa     0.183884         1.22811       -0.474013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43936245     iterations=    11 aa     0.615619E-01    0.260985E-01     1.01206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70898074     iterations=    19 aa     -1.03412       -0.588626         2.25908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32579413     iterations=     9 aa     0.972834        -1.51584        0.398702    
guidesymopt> BEST orientation guidesym value     -20.86925245     for aa      1.549367774         1.333153138       -0.1692939058     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7854304     RMS=    0.7706328446E-02
guidesymcheck> mean and sd:         0.4623128522        0.3657330632 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508737584        0.3348481385 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16898 E=    -120.759530133476     steps=   87 RMS= 0.74135E-02 Markov E=    -120.785430443355     t=     1037.4
guidesymopt> initial guidesym value for identity orientation=    -20.31688779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68228890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47649686     iterations=    12 aa    -0.282203E-01    -1.28473       -0.865633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47649686     iterations=    11 aa      1.46041       -0.681351E-01     1.77606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65020685     iterations=    15 aa     -1.24933         2.36514        0.905577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47649686     iterations=    12 aa    -0.863136        -1.21154        -1.85888    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76381378     iterations=     9 aa    -0.585750         2.44117         1.07672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47649686     iterations=    14 aa      1.48674        0.530960E-02     1.85636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68228890     iterations=    10 aa     -1.74084        -1.27626       -0.239985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63665475     iterations=     9 aa      1.74756        -1.99256        0.994104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42235019     iterations=     8 aa     -1.31840        -1.05936        0.851353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68228890     iterations=    19 aa     -2.06312         1.82953        -1.49341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68228890     iterations=    14 aa     -2.32608        0.943009        -1.27869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31425575     iterations=    17 aa     -1.71197       -0.740647        0.994017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45112787     iterations=     8 aa     0.444482E-01   -0.115387        0.106770    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87569474     iterations=    13 aa    -0.143327        -1.17373         1.04965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31655471     iterations=     8 aa    -0.838734        -1.35388         2.08030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68135030     iterations=    12 aa     0.354822        -1.06141       -0.886605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47640849     iterations=     9 aa     -1.36583        -1.39666        -1.43146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68228890     iterations=    11 aa    -0.469941        -2.15960        0.591823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45112787     iterations=    15 aa     -2.27560         2.00627        0.955387E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16529104     iterations=     9 aa     0.790576        0.493099         1.62905    
guidesymopt> BEST orientation guidesym value     -20.87569474     for aa    -0.1433267284        -1.173729770         1.049650924     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7595301     RMS=    0.7413510652E-02
guidesymcheck> mean and sd:         0.4701517036        0.3409251701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5072579681        0.4063825271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16899 E=    -119.673920726773     steps=   70 RMS= 0.73773E-02 Markov E=    -120.759530133476     t=     1037.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16900 E=    -119.471482532572     steps=   68 RMS= 0.72602E-02 Markov E=    -120.759530133476     t=     1037.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16901 E=    -120.574651425219     steps=  156 RMS= 0.79311E-02 Markov E=    -120.759530133476     t=     1037.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16902 E=    -119.856572203303     steps=  104 RMS= 0.68417E-02 Markov E=    -120.759530133476     t=     1037.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16903 E=    -120.749151286327     steps=   73 RMS= 0.56928E-02 Markov E=    -120.759530133476     t=     1037.7
guidesymopt> initial guidesym value for identity orientation=    -20.36703745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69057991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13219651     iterations=     6 aa    -0.665758         1.37326         1.44388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41179127     iterations=    10 aa    -0.896678E-01    -1.33994        0.231914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17682754     iterations=     7 aa     -1.23076         2.27512        -1.03867    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73859117     iterations=    13 aa    -0.648763         1.10362         2.27155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10386368     iterations=    12 aa     -1.34371         1.92295        0.799600    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91365945     iterations=    10 aa     -1.32544        0.424651        -2.02940    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91365945     iterations=    15 aa     -1.24444         1.17998        -2.71888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51157102     iterations=     8 aa    -0.136385        -1.28511        -1.13087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73859117     iterations=    14 aa    -0.818144         1.07539         2.47003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49109908     iterations=    11 aa      3.14755        0.260499       -0.206384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54816564     iterations=     9 aa     0.570572         1.29422        -1.25216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74417366     iterations=    16 aa    -0.919472        -1.21510        -2.52393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19610164     iterations=     8 aa    -0.790384        -1.82843        -1.78753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36244868     iterations=     9 aa     -1.20898        0.359654       -0.116061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75414633     iterations=    19 aa     -1.78456        -2.13668        -1.40545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73859117     iterations=     9 aa      1.37062        -2.16615         1.32774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43951758     iterations=     8 aa     0.310590         1.90135         1.94648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43951758     iterations=    10 aa     -1.42543       -0.850161        0.643643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43951758     iterations=    13 aa    -0.356615        -1.99334         1.84314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78997047     iterations=     9 aa     0.415738         2.30097        0.710461    
guidesymopt> BEST orientation guidesym value     -20.91365945     for aa     -1.325437445        0.4246510798        -2.029403713     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7491513     RMS=    0.5692795366E-02
guidesymcheck> mean and sd:         0.4680519483        0.3391261041 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5008607500        0.3965425577 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16904 E=    -120.604008168981     steps=   66 RMS= 0.64212E-02 Markov E=    -120.749151286327     t=     1037.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16905 E=    -120.270554326697     steps=   66 RMS= 0.73214E-02 Markov E=    -120.749151286327     t=     1037.8
guidesymopt> initial guidesym value for identity orientation=    -20.30268048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84559246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68479822     iterations=    19 aa      1.04865       -0.369017        -2.69246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14599691     iterations=     9 aa    -0.469798         1.43411        -1.39780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83127570     iterations=    12 aa      1.79524        -2.18575        -1.37152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11322409     iterations=     8 aa     -2.17671         1.30058         1.16871    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93326668     iterations=    11 aa     -1.19500        -2.33047        -1.25299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42206819     iterations=     5 aa    -0.961161       -0.111621        0.605903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56063419     iterations=     8 aa      1.24648         1.07122        -1.67034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58311064     iterations=     8 aa     -1.01726         2.44296        0.734946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56063419     iterations=    12 aa    -0.560920         1.30031        0.383885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68479822     iterations=    10 aa     0.746145        0.369448        -1.22827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83127570     iterations=    13 aa    -0.961477       -0.522885E-01    -1.17864    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93326668     iterations=     7 aa    -0.385170E-02     1.02698        -1.51609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51693557     iterations=    15 aa      1.71168        -1.07433         1.03930    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93326668     iterations=    10 aa    -0.737713        0.554889        0.184716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83127570     iterations=    14 aa      2.14174        0.742635       -0.383109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73127697     iterations=     8 aa     -2.32332        0.108879E-01    0.908336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34369855     iterations=    11 aa      1.22252       -0.508908       -0.418400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84559246     iterations=    12 aa     -1.86891        -1.08467       -0.351925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36397139     iterations=    18 aa      1.36548       -0.480819       -0.297203E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84559246     iterations=    13 aa      1.16921       -0.304899        -1.95044    
guidesymopt> BEST orientation guidesym value     -20.93326668     for aa    -0.3851696046E-02     1.026978431        -1.516092719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2705543     RMS=    0.7321447958E-02
guidesymcheck> mean and sd:         0.4614943982        0.3523134109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8480876853        1.8480876853       -3.3323036183
guidesymcheck> mean and sd:         0.4955558578        0.4791957701 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        3.2956345355        4.1073082470       -3.4007327350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16906 E=    -120.061590367300     steps=   76 RMS= 0.63380E-02 Markov E=    -120.270554326697     t=     1037.9
guidesymopt> initial guidesym value for identity orientation=    -20.36278679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82648821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76908543     iterations=    19 aa      1.00941       -0.203851         1.11651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36432989     iterations=     6 aa     -1.04285       -0.909603         1.64705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58866748     iterations=    16 aa     0.249145        0.770812        0.340862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76908543     iterations=    12 aa     -1.97258        -1.98860         1.47795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57695964     iterations=    14 aa     0.932826        -1.09536         1.33367    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94548899     iterations=    12 aa     -1.79807        -2.05619        -1.42204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61496680     iterations=    15 aa      2.03088        -2.55350       -0.890458E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40253399     iterations=    15 aa     0.972305        -2.24772       -0.865529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38675833     iterations=     7 aa    -0.326942        0.782943E-01   -0.345303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57695964     iterations=    14 aa     -2.35642        0.447779         1.83452    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61496680     iterations=     9 aa    -0.125418       -0.108534        -2.21609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87824501     iterations=     9 aa      1.75650         1.04642       -0.399613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54389291     iterations=    11 aa     0.262771         2.00441       -0.785304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83575839     iterations=    15 aa    -0.972866        0.294287        -1.85910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38675833     iterations=     8 aa    -0.397749E-01   -0.516223         3.06637    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94548899     iterations=    22 aa      1.60871        -1.47149        0.509762E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94548899     iterations=    12 aa     0.191351         1.09729        -1.74594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54389291     iterations=    16 aa      1.51935        0.235148         2.12499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82648821     iterations=    16 aa      1.18597       -0.418957        -2.07545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26864881     iterations=     9 aa    -0.431318       -0.224152         2.31809    
guidesymopt> BEST orientation guidesym value     -20.94548899     for aa     -1.798071947        -2.056191114        -1.422043718     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0615904     RMS=    0.6338021342E-02
guidesymcheck> mean and sd:         0.4811462553        0.4513724114 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        3.0126890891        3.0126890891       -3.4427090213
guidesymcheck> mean and sd:         0.4564853980        0.3618875223 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.6218816329        2.4163225813       -3.5183610908
      49        1.7309157501        1.9695809623       -3.2037353218
guidesymcheck> suggest replacing atom       49 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16907 E=     -120.0368220728 steps=  109 RMS= 0.77175E-02                               t=     1038.0
guidesymcheck> suggest replacing atom       64 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16908 E=     -119.1847052690 steps=   50 RMS= 0.71986E-02                               t=     1038.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16909 E=    -119.745435206006     steps=   76 RMS= 0.68449E-02 Markov E=    -120.061590367300     t=     1038.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16910 E=    -119.752943557636     steps=  106 RMS= 0.75366E-02 Markov E=    -120.061590367300     t=     1038.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16911 E=    -120.050056119940     steps=   66 RMS= 0.71542E-02 Markov E=    -120.061590367300     t=     1038.2
guidesymopt> initial guidesym value for identity orientation=    -20.37717738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85783488    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41132645     iterations=     6 aa     -2.43576         1.62569       -0.627013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38079923     iterations=     8 aa      1.41577        0.387316        0.847126    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89905967     iterations=    10 aa      1.82506        0.953403       -0.465155    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56898788     iterations=     8 aa     -1.68602       -0.257048        -2.14045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77005660     iterations=    12 aa     0.794396       -0.552074        0.389829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77005660     iterations=    21 aa      2.86577         1.20893        -1.52079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85783488     iterations=    15 aa     -2.32640        0.424891        -1.10872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85783488     iterations=    11 aa      1.18219       -0.654177        -2.35669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40396820     iterations=    13 aa    -0.329997       -0.115718        0.814727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85783488     iterations=    17 aa     -2.32005        0.293696        -1.05642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45217703     iterations=     9 aa      1.10268        -1.58443        -1.37861    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90822605     iterations=    11 aa     0.547886        -1.02562         2.47390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85783488     iterations=    11 aa    -0.562944        -2.10702        0.569050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39765441     iterations=    10 aa     -2.06921       -0.284953       -0.339769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56898788     iterations=    13 aa     0.447432E-01    -1.31623        0.237205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77005660     iterations=    13 aa     -2.37390       -0.375437         1.03698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77005660     iterations=    11 aa     -2.03707        0.880446        0.461854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89905967     iterations=    13 aa      1.14664        -1.12984         2.57919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38054393     iterations=    16 aa      2.04542        -1.31138        0.542187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38054393     iterations=    15 aa     -1.49113        -2.12349       -0.922519    
guidesymopt> BEST orientation guidesym value     -20.90822605     for aa     0.5478862426        -1.025619599         2.473898413     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0500561     RMS=    0.7154242757E-02
guidesymcheck> mean and sd:         0.4655148869        0.3438151383 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4569372980        0.3286030362 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16912 E=    -118.984665100002     steps=   77 RMS= 0.72540E-02 Markov E=    -120.050056119940     t=     1038.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16913 E=    -119.432539028619     steps=  133 RMS= 0.61244E-02 Markov E=    -120.050056119940     t=     1038.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16914 E=    -118.891831353947     steps=  121 RMS= 0.76925E-02 Markov E=    -120.050056119940     t=     1038.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16915 E=    -120.331530574102     steps=   87 RMS= 0.64117E-02 Markov E=    -120.050056119940     t=     1038.4
guidesymopt> initial guidesym value for identity orientation=    -20.24487768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75218506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38116560     iterations=    19 aa     0.897313        -1.08092        -1.17562    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47810713     iterations=    13 aa    -0.967056         1.64381        0.892883    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83525981     iterations=    11 aa    -0.320779        0.924526       -0.810875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29202728     iterations=     7 aa      1.37979         1.00777         1.14439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17057845     iterations=    10 aa     -1.19194        0.251988        0.188114E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83525981     iterations=    13 aa     -1.06346       -0.844699         2.62923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39316346     iterations=     8 aa      1.85206       -0.899495         1.21833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29202728     iterations=    11 aa     -1.32828        -1.05685         1.21694    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92669872     iterations=     9 aa     0.312740E-01    -1.04969         1.69148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44480341     iterations=    11 aa      2.46623         1.81487       -0.201310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26953859     iterations=     9 aa     -1.50646        0.378327         1.13090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23876394     iterations=     8 aa      1.54083        -2.46600       -0.866591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18203631     iterations=     5 aa    -0.589499        0.170612        0.731867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42856794     iterations=     8 aa      1.56678        0.845059        -2.01667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83525981     iterations=    11 aa    -0.366194        0.900309       -0.714719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06769799     iterations=     9 aa    -0.212970E-01    -1.65789         2.59072    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92669872     iterations=     9 aa    -0.939953E-01    -1.01029         1.46953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57802316     iterations=     8 aa     0.827959         1.12669         2.96096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58499837     iterations=     7 aa     -2.09823        -1.83838         1.41481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42856794     iterations=     7 aa     -1.47039        0.641390         1.55946    
guidesymopt> BEST orientation guidesym value     -20.92669872     for aa     0.3127398312E-01    -1.049690863         1.691478640     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3315306     RMS=    0.6411738490E-02
guidesymcheck> mean and sd:         0.4678460279        0.3881182638 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4717094460        0.3750812885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6306382852        2.9257868014       -3.0794522677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16916 E=    -120.421936365155     steps=   80 RMS= 0.65937E-02 Markov E=    -120.331530574102     t=     1038.5
guidesymopt> initial guidesym value for identity orientation=    -20.21145023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32605520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31737333     iterations=    10 aa     0.423230        -1.15958       -0.490673E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76871713     iterations=     8 aa     -1.11262       -0.134204         1.62787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34128895     iterations=     7 aa     0.806758        -1.07975        0.168517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27672789     iterations=     9 aa     -1.40653       -0.583691        -1.55269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27672789     iterations=     8 aa      1.34715         1.30682       -0.787723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25873580     iterations=    10 aa      1.37755        0.734013        -2.08812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46074687     iterations=    12 aa     -2.32143        0.239435        0.753735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17442852     iterations=    11 aa      1.21277       -0.968316        0.490250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42933117     iterations=     9 aa    -0.575485        0.720801         2.01150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21645954     iterations=    15 aa      1.53332        -2.80176        0.220309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32605520     iterations=    12 aa      2.34051         1.99598       -0.996219E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08432495     iterations=    11 aa      1.71992       -0.567354         1.70182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21571540     iterations=    14 aa     0.401525       -0.661978        0.133937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32605520     iterations=     9 aa     0.136149       -0.187036E-01     3.01224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97884286     iterations=    10 aa     -1.69937        0.740835        0.263744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51779531     iterations=    12 aa     -2.36565        0.818599        -1.29009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19905442     iterations=    14 aa      1.95121         1.12539        0.291600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25873580     iterations=    10 aa     0.167085        -1.90424       -0.981179E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21645954     iterations=     6 aa     0.109621       -0.140696        -1.99399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08432495     iterations=    13 aa    -0.874076         1.40734        0.633544    
guidesymopt> BEST orientation guidesym value     -20.76871713     for aa     -1.112619975       -0.1342043525         1.627867033     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4219364     RMS=    0.6593670149E-02
guidesymcheck> mean and sd:         0.4818969479        0.3914316994 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6973854064        1.6973854064       -3.5083169055
      44        1.7762634359        1.7762634359       -3.2224329238
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16917 E=     -119.8255003685 steps=   44 RMS= 0.66046E-02                               t=     1038.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16918 E=     -119.0372575297 steps=   72 RMS= 0.64133E-02                               t=     1038.6
guidesymcheck> mean and sd:         0.4546493513        0.3263346023 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16919 E=    -119.148094649717     steps=   69 RMS= 0.76202E-02 Markov E=    -120.421936365155     t=     1038.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16920 E=    -119.211407816619     steps=   93 RMS= 0.75437E-02 Markov E=    -120.421936365155     t=     1038.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16921 E=    -120.056724678555     steps=  130 RMS= 0.55768E-02 Markov E=    -120.421936365155     t=     1038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16922 E=    -119.030642803637     steps=   89 RMS= 0.70023E-02 Markov E=    -120.421936365155     t=     1038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16923 E=    -118.547816294746     steps=   77 RMS= 0.77722E-02 Markov E=    -120.421936365155     t=     1038.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16924 E=    -120.430511946457     steps=  156 RMS= 0.68973E-02 Markov E=    -120.421936365155     t=     1039.0
guidesymopt> initial guidesym value for identity orientation=    -20.26272349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32501731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07864256     iterations=     9 aa    -0.373642        0.351123        0.436495    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09683639     iterations=     7 aa    -0.839037         2.79303       -0.566869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07864256     iterations=    12 aa      1.75667        -1.96560        0.928805E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09062136     iterations=    11 aa     0.746592        0.809029        -1.17283    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38240303     iterations=     9 aa      2.17031       -0.658579E-01    -2.07891    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56024156     iterations=    15 aa     0.948975        -1.13576        -2.81284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17544974     iterations=    11 aa      1.22159        0.216704        0.679223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47308723     iterations=     9 aa     -1.84380        -2.04729         1.25940    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64473967     iterations=    24 aa     -1.20100        0.521649        -2.39838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59274338     iterations=    16 aa    -0.564703         2.48940         1.16977    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64473967     iterations=    18 aa    -0.663219E-01     2.26748        0.749459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56024156     iterations=    20 aa      1.06954       -0.677013        -2.30601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34879884     iterations=    19 aa     -1.74496        0.179938         1.48777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29250433     iterations=     6 aa     0.256551E-01    0.947687E-01     1.64925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34879884     iterations=    10 aa      1.59268       -0.623699         1.06231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56024156     iterations=    20 aa     -1.98184       -0.932796       -0.315063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04952831     iterations=     6 aa     0.269644        -1.08057        0.769673E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32501731     iterations=     9 aa      1.60337         2.54376       -0.377238E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11453629     iterations=    12 aa    -0.603614        0.864404E-01     1.16466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55228595     iterations=    20 aa     -1.07610       -0.444695       -0.707955    
guidesymopt> BEST orientation guidesym value     -20.64473967     for aa    -0.6632186883E-01     2.267481885        0.7494591590     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4305119     RMS=    0.6897341464E-02
guidesymcheck> mean and sd:         0.4874276556        0.3807700545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.1233178157        2.1233178157       -2.8070270580
guidesymcheck> mean and sd:         0.4969430603        0.3447307771 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16925 E=    -119.180104717093     steps=   82 RMS= 0.59360E-02 Markov E=    -120.430511946457     t=     1039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16926 E=    -118.550792828811     steps=   85 RMS= 0.76910E-02 Markov E=    -120.430511946457     t=     1039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16927 E=    -119.301476002178     steps=  127 RMS= 0.63327E-02 Markov E=    -120.430511946457     t=     1039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16928 E=    -119.368206432088     steps=   80 RMS= 0.58552E-02 Markov E=    -120.430511946457     t=     1039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16929 E=    -120.147567826953     steps=  128 RMS= 0.58384E-02 Markov E=    -120.430511946457     t=     1039.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16930 E=    -120.176573355286     steps=   68 RMS= 0.73943E-02 Markov E=    -120.430511946457     t=     1039.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16931 E=    -119.654932288697     steps=   91 RMS= 0.58374E-02 Markov E=    -120.430511946457     t=     1039.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16932 E=    -119.755779765308     steps=  109 RMS= 0.57148E-02 Markov E=    -120.430511946457     t=     1039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16933 E=    -119.941751693926     steps=   82 RMS= 0.63589E-02 Markov E=    -120.430511946457     t=     1039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16934 E=    -120.262313517878     steps=  106 RMS= 0.76200E-02 Markov E=    -120.430511946457     t=     1039.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16935 E=    -119.289509028405     steps=  135 RMS= 0.57552E-02 Markov E=    -120.430511946457     t=     1039.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16936 E=    -120.202672614147     steps=   85 RMS= 0.78417E-02 Markov E=    -120.430511946457     t=     1039.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16937 E=    -119.760816302137     steps=  237 RMS= 0.78395E-02 Markov E=    -120.430511946457     t=     1039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16938 E=    -119.923823324417     steps=   72 RMS= 0.65705E-02 Markov E=    -120.430511946457     t=     1039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16939 E=    -119.828465155781     steps=  163 RMS= 0.74335E-02 Markov E=    -120.430511946457     t=     1040.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16940 E=    -118.970467449834     steps=   63 RMS= 0.53647E-02 Markov E=    -120.430511946457     t=     1040.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16941 E=    -120.298262559305     steps=   77 RMS= 0.78549E-02 Markov E=    -120.430511946457     t=     1040.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16942 E=    -119.456101914476     steps=   57 RMS= 0.75570E-02 Markov E=    -120.430511946457     t=     1040.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16943 E=    -120.142570495157     steps=   91 RMS= 0.78212E-02 Markov E=    -120.430511946457     t=     1040.1
guidesymopt> initial guidesym value for identity orientation=    -20.41669486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47607554    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48511715     iterations=     9 aa     0.659339         1.84015        -1.34183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47607554     iterations=    10 aa      1.06086         2.90858        0.446694E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66664011     iterations=    23 aa    -0.990061         1.02967         3.00400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18012485     iterations=     7 aa     0.480037         1.19883       -0.801689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50640737     iterations=     9 aa    -0.940854        0.636642        -2.12966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94336787     iterations=     8 aa     0.353333         1.00600       -0.419606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99446910     iterations=     5 aa     0.246995E-01     1.84293       -0.223155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71352542     iterations=    11 aa    -0.300981         2.28704        0.949980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66664011     iterations=    17 aa     -1.86482        -1.27463       -0.683364E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50640737     iterations=     9 aa    -0.941176        0.635193        -2.12752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66664011     iterations=    13 aa     0.948897       -0.652431        -2.32214    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71352542     iterations=     7 aa     0.285698        -1.12848         1.74546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40121267     iterations=    11 aa    -0.794438        0.693669       -0.606401E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66664011     iterations=    13 aa     0.673186        0.572833        0.774450E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13625715     iterations=     8 aa    -0.191693         1.62809        0.305850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46864971     iterations=    11 aa     0.396707       -0.815861       -0.804906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66664011     iterations=    12 aa     -2.31427       -0.245499       -0.582795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46535627     iterations=     7 aa     -1.27461         1.77258       -0.681345E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66664011     iterations=    10 aa     -1.94762        -1.14973       -0.139007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47607554     iterations=    12 aa    -0.589899E-01    0.703652E-02    -1.54430    
guidesymopt> BEST orientation guidesym value     -20.71352542     for aa     0.2856979281        -1.128475350         1.745455387     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1425705     RMS=    0.7821245926E-02
guidesymcheck> mean and sd:         0.4784017783        0.3639331054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5952370277        1.5952370277       -3.7597222658
guidesymcheck> mean and sd:         0.5083845824        0.4246401977 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16944 E=    -120.385569317956     steps=   75 RMS= 0.63802E-02 Markov E=    -120.142570495157     t=     1040.2
guidesymopt> initial guidesym value for identity orientation=    -20.44634846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56848371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43328448     iterations=    24 aa      1.29657       -0.984856        -1.25376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43328448     iterations=    10 aa      1.12527        -1.29622        -1.56172    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57458317     iterations=    14 aa      1.19309        -1.94737       -0.332219    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57458317     iterations=    14 aa    -0.931689        0.812255E-01     1.15459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28222176     iterations=     8 aa      1.30724       -0.472857         1.39812    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82043701     iterations=    10 aa     -1.54616         2.05843         1.52133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22254283     iterations=    14 aa      1.39796        -1.07239         1.50324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07599458     iterations=     6 aa     -1.54923        -1.91912        0.975054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28222176     iterations=    13 aa    -0.701768E-01     1.91477       -0.500317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31556141     iterations=    18 aa    -0.497488        -2.63902        0.508068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43328448     iterations=    18 aa      1.08413         1.16460         1.08439    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82043701     iterations=    11 aa     -1.22116        0.785917        -2.37883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52720198     iterations=    11 aa     0.995632       -0.575619        -2.14338    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82043701     iterations=    14 aa      1.78480         1.06668       -0.311406    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82043701     iterations=    14 aa      1.24005        -1.10197         2.77288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56848371     iterations=    25 aa    -0.701310        0.620522        0.267962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14044419     iterations=     5 aa      2.16589        0.352346        -1.42751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57458317     iterations=    14 aa     0.436235        -2.32430       -0.698376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28222176     iterations=    11 aa    -0.788150         1.71233        0.371962E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82043701     iterations=    16 aa    -0.499179       -0.971797        0.547738    
guidesymopt> BEST orientation guidesym value     -20.82043701     for aa    -0.4991791963       -0.9717966519        0.5477379658     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3855693     RMS=    0.6380162730E-02
guidesymcheck> mean and sd:         0.4817306813        0.3682915748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4683073509        0.3553237859 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16945 E=    -119.544165862103     steps=  132 RMS= 0.65223E-02 Markov E=    -120.385569317956     t=     1040.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16946 E=    -120.383834406507     steps=   70 RMS= 0.50833E-02 Markov E=    -120.385569317956     t=     1040.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16947 E=    -120.116995571272     steps=   78 RMS= 0.67864E-02 Markov E=    -120.383834406507     t=     1040.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16948 E=    -119.825444939842     steps=   93 RMS= 0.52655E-02 Markov E=    -120.383834406507     t=     1040.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16949 E=    -119.919324164687     steps=  145 RMS= 0.60871E-02 Markov E=    -120.383834406507     t=     1040.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16950 E=    -119.916384466908     steps=  128 RMS= 0.73436E-02 Markov E=    -120.383834406507     t=     1040.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16951 E=    -119.537622477295     steps=   86 RMS= 0.68373E-02 Markov E=    -120.383834406507     t=     1040.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16952 E=    -120.453544260145     steps=   75 RMS= 0.69506E-02 Markov E=    -120.383834406507     t=     1040.7
guidesymopt> initial guidesym value for identity orientation=    -20.61510233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64097261    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86586307     iterations=    13 aa     -2.35534        0.490937       -0.918610    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86586307     iterations=    16 aa     -2.14933       -0.688234       -0.403350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40866558     iterations=     9 aa     0.373245         1.18744       -0.728961    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96948893     iterations=     8 aa    -0.288150        0.954432       -0.668852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42744165     iterations=    16 aa    -0.573991E-01    -1.49834        0.246003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42744165     iterations=    15 aa    -0.295751E-01    -1.50041        0.275912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93424601     iterations=    16 aa     0.233789        -1.24616         1.78760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62088989     iterations=     8 aa      1.04510        0.215397         1.70439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14411374     iterations=    12 aa    -0.253037        -1.98047         1.28216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40866558     iterations=     8 aa     0.681839         1.10303        -1.15737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40866558     iterations=     7 aa     0.707570         1.09334        -1.19266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86586307     iterations=    10 aa     -2.05565       -0.895669       -0.294886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86586307     iterations=    21 aa     -2.35126        0.205410       -0.808053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64097261     iterations=    10 aa     0.575317E-01   -0.236817E-01    -1.76864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62088989     iterations=     6 aa     -1.21410         1.86893       -0.297629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86586307     iterations=    19 aa     0.374406        0.873352        0.898608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18720844     iterations=     8 aa     0.229002        -1.42305        0.527091E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54056843     iterations=     8 aa     0.455621         1.90984         1.85454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52163236     iterations=    19 aa      1.69009         2.09089       -0.840589    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64097261     iterations=    18 aa      2.91877        -1.24895        0.675921E-01
guidesymopt> BEST orientation guidesym value     -20.96948893     for aa    -0.2881497041        0.9544319055       -0.6688521447     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4535443     RMS=    0.6950593996E-02
guidesymcheck> mean and sd:         0.4751423588        0.3656084907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.8888355983        1.8888355983       -3.6719234252
guidesymcheck> mean and sd:         0.4697389899        0.3387845693 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6727173178        2.0798433687       -3.2150671853
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16953 E=    -119.509251900329     steps=  116 RMS= 0.69683E-02 Markov E=    -120.453544260145     t=     1040.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16954 E=    -119.038764095700     steps=  127 RMS= 0.66590E-02 Markov E=    -120.453544260145     t=     1040.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16955 E=    -120.410570560813     steps=   92 RMS= 0.79815E-02 Markov E=    -120.453544260145     t=     1041.0
guidesymopt> initial guidesym value for identity orientation=    -20.61419088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68696024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38925511     iterations=    11 aa      2.51089        0.426895       -0.809310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05489398     iterations=    14 aa     0.232825         1.09451        -1.58184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85788552     iterations=    32 aa      2.29457        -1.89163         1.46662    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05489398     iterations=     8 aa    -0.744944        0.663074        0.333267    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52759371     iterations=    18 aa    -0.356125        -1.44757       -0.843835E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05489398     iterations=    10 aa      2.28113         1.38992         1.43633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85788552     iterations=    13 aa     0.430412        -2.43353         1.08337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30925633     iterations=    14 aa     0.278724        -1.22706       -0.336848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63200707     iterations=    13 aa     -2.34712       -0.737865         1.04891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93098438     iterations=     9 aa      1.79317        0.985039       -0.300630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93098438     iterations=     8 aa     -1.12811         1.18820        -2.64546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85788552     iterations=    14 aa     0.759817        0.540236       -0.126760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46631837     iterations=    10 aa     0.575465E-01     2.47846       -0.444840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43393139     iterations=     6 aa     -2.79393        0.468506       -0.485919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68696024     iterations=    12 aa    -0.361197         3.16789       -0.182512    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47086483     iterations=     7 aa      1.53043        -1.86153       -0.509071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43393139     iterations=     7 aa     0.151195E-01    0.481122         1.58567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70712843     iterations=     7 aa     -1.51276        0.565471       -0.662293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93098438     iterations=     6 aa      1.05358         1.76093        0.363013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46568785     iterations=    12 aa      1.51395         2.16460       -0.801974    
guidesymopt> BEST orientation guidesym value     -21.05489398     for aa    -0.7449436197        0.6630736543        0.3332671502     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4105706     RMS=    0.7981482502E-02
guidesymcheck> mean and sd:         0.4784441421        0.3830590169 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.7640137094        1.7640137094       -3.6736226210
      64        1.9007363918        1.9007363918       -3.6774685332
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16956 E=     -118.8365338333 steps=   37 RMS= 0.67453E-02                               t=     1041.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16957 E=     -119.4956402454 steps=   73 RMS= 0.66766E-02                               t=     1041.1
guidesymcheck> mean and sd:         0.4625564503        0.3301307247 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16958 E=    -118.275643540603     steps=   77 RMS= 0.72815E-02 Markov E=    -120.410570560813     t=     1041.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16959 E=    -120.410766638166     steps=  117 RMS= 0.63239E-02 Markov E=    -120.410570560813     t=     1041.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16960 E=    -119.434208516463     steps=   71 RMS= 0.63179E-02 Markov E=    -120.410766638166     t=     1041.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16961 E=    -118.842984766476     steps=  140 RMS= 0.67004E-02 Markov E=    -120.410766638166     t=     1041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16962 E=    -119.260585117417     steps=   84 RMS= 0.65348E-02 Markov E=    -120.410766638166     t=     1041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16963 E=    -119.962986089768     steps=   67 RMS= 0.78143E-02 Markov E=    -120.410766638166     t=     1041.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16964 E=    -120.500102270433     steps=  111 RMS= 0.71970E-02 Markov E=    -120.410766638166     t=     1041.5
guidesymopt> initial guidesym value for identity orientation=    -20.53857549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82872340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84376659     iterations=    11 aa     0.179538         2.19309        0.926317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39531406     iterations=    10 aa      1.35315        0.902517        0.795678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04228793     iterations=    11 aa    -0.411570       -0.412352         1.30409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48792698     iterations=     8 aa    -0.920801         2.62197       -0.730275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82872340     iterations=     8 aa     -2.66823        -1.44212       -0.272443E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54948616     iterations=    14 aa    -0.660531        -2.12493        0.603615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75745093     iterations=    15 aa     -1.02239       -0.965881        -2.82675    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95689275     iterations=    16 aa    -0.216688         1.05777       -0.887026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57149707     iterations=    16 aa      1.65566        0.788557        -1.66098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75745093     iterations=     8 aa      1.04178         2.32559        -1.17561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31284360     iterations=     6 aa     0.384949        0.942729         1.55666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48224004     iterations=    15 aa     0.984408        -2.65967        0.743093    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95689275     iterations=    10 aa     0.177454         1.15009        -1.51975    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95689275     iterations=    21 aa      2.02831       -0.755281        0.618524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82872340     iterations=    17 aa    -0.684771E-01    0.137767         2.74146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54948616     iterations=    23 aa     0.352012        -2.36104         1.06046    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95689275     iterations=    17 aa     0.647653         1.14306        -2.14405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54948616     iterations=    17 aa     0.715509        -2.35731         1.18946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48224004     iterations=    10 aa    -0.330168        0.657869         2.49091    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95689275     iterations=    21 aa     0.583408         1.15068        -2.06617    
guidesymopt> BEST orientation guidesym value     -20.95689275     for aa     0.5834078578         1.150682907        -2.066167103     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5001023     RMS=    0.7197037126E-02
guidesymcheck> mean and sd:         0.4388421880        0.3058998321 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3572427374        1.3572427374       -3.2861307312
guidesymcheck> mean and sd:         0.4591247731        0.3373205258 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16965 E=    -120.145368919055     steps=  159 RMS= 0.73258E-02 Markov E=    -120.500102270433     t=     1041.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16966 E=    -120.624983015571     steps=   90 RMS= 0.74002E-02 Markov E=    -120.500102270433     t=     1041.6
guidesymopt> initial guidesym value for identity orientation=    -20.56728357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88438726    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88438726     iterations=    11 aa     -1.12177        0.193309         1.19738    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91087616     iterations=    14 aa    -0.606916        -1.05188        -2.36815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42998503     iterations=    19 aa     -1.47315        -1.48168         1.45479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13703408     iterations=    14 aa    -0.450571       -0.714684         2.42693    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93654522     iterations=    21 aa     -1.82333         2.05065         1.55153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79259204     iterations=    11 aa    -0.105254        0.129990         3.11180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51031880     iterations=    10 aa     -2.53221        0.392924        0.182764E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51031880     iterations=     6 aa     0.379466       -0.510989        -1.46251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66369026     iterations=    12 aa     0.387317        -2.41570         1.05691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65782591     iterations=    14 aa      2.42564       -0.733025        -2.13657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46920209     iterations=    15 aa     -2.04778        -1.01840        -1.78113    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93654522     iterations=    11 aa      2.02500        0.708420       -0.449267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18893756     iterations=     7 aa    -0.254175        0.589114       -0.548710E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43663030     iterations=    19 aa     -1.41585        0.722697       -0.535260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43663030     iterations=    10 aa    -0.890175        -1.70805         1.82106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72314704     iterations=    12 aa    -0.206110        0.688196         2.19648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79259204     iterations=     9 aa     0.776120E-01    0.743492E-01    0.141115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27063835     iterations=     9 aa      1.03638         1.67184        -2.04549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40893818     iterations=     9 aa     0.359311        -2.12655         1.43045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31607164     iterations=    19 aa      1.35247        -1.71980        -1.27535    
guidesymopt> BEST orientation guidesym value     -20.93654522     for aa      2.024995493        0.7084204523       -0.4492674666     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6249830     RMS=    0.7400153296E-02
guidesymcheck> mean and sd:         0.4262156648        0.2709813765 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355781111        0.3056057407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6235486256        2.1662042999       -3.8828886289
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16967 E=    -119.177228039058     steps=  111 RMS= 0.75992E-02 Markov E=    -120.624983015571     t=     1041.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16968 E=    -120.834158024980     steps=  183 RMS= 0.54533E-02 Markov E=    -120.624983015571     t=     1041.8
guidesymopt> initial guidesym value for identity orientation=    -20.23363386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65489499    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84188363     iterations=    17 aa      2.32309       -0.868289E-01     1.21392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80205226     iterations=    16 aa     0.668102         2.20118        0.655358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80205226     iterations=    18 aa      2.27289        0.251798       -0.603170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26283930     iterations=    12 aa    -0.871321E-01    0.131438         2.84623    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84188363     iterations=    12 aa     -1.43267       -0.684894         2.63603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25114770     iterations=     9 aa    -0.750599        -1.80666         1.94052    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84188363     iterations=    13 aa      2.34435         1.44615         1.65418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43702607     iterations=    10 aa     -1.77939        -1.16533       -0.188007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65489499     iterations=    10 aa    -0.660405        0.780302        0.289762E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52327700     iterations=    11 aa    -0.968028        -1.70902        0.381889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95628455     iterations=    13 aa      1.76188         1.17067         1.18066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93482170     iterations=    10 aa    -0.591837        0.707623        -1.02070    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84188363     iterations=    17 aa     -1.28663        0.519786E-01     1.85228    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84188363     iterations=    10 aa     -1.14359        -1.99619        -1.16808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34737886     iterations=     9 aa     -1.02588        -2.75158        0.769359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65489499     iterations=    15 aa     0.575419         1.12883        -2.06939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13271680     iterations=     9 aa     0.253176        -1.60063        -1.78907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70977156     iterations=    20 aa     0.883386       -0.233699        0.912665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70977156     iterations=     7 aa     -1.68799         1.50577        0.207750E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10886442     iterations=    10 aa     -2.45736        0.761582         1.48334    
guidesymopt> BEST orientation guidesym value     -20.84188363     for aa     -1.286630884        0.5197858957E-01     1.852282655     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8341580     RMS=    0.5453333311E-02
guidesymcheck> mean and sd:         0.4384717151        0.3463238501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4374296976        0.3559294685 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5226725444        1.6602672058       -3.4579629211
      38        1.5460298640        2.0863478570       -3.4783983279
guidesymcheck> suggest replacing atom       38 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16969 E=     -120.5355335771 steps=   66 RMS= 0.73088E-02                               t=     1041.9
guidesymcheck> suggest replacing atom       28 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16970 E=     -119.4547422932 steps=   91 RMS= 0.79293E-02                               t=     1042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16971 E=    -120.394069973244     steps=  115 RMS= 0.68779E-02 Markov E=    -120.834158024980     t=     1042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16972 E=    -120.807152701369     steps=   82 RMS= 0.77530E-02 Markov E=    -120.834158024980     t=     1042.1
guidesymopt> initial guidesym value for identity orientation=    -20.20304344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26098331    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28400719     iterations=    14 aa     -1.50897        0.248870       -0.392525E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26098331     iterations=    11 aa     -2.45436         1.88466       -0.199870    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64310914     iterations=    12 aa     0.848544E-01     1.12736        -1.36549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40549793     iterations=     9 aa    -0.671915        0.822790         2.88658    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90051151     iterations=    12 aa     0.876964E-01    -1.06473         1.78365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56704685     iterations=    16 aa     -1.99541        0.114092       -0.911569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12586070     iterations=     8 aa    -0.561312        -2.52587         2.01614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13699352     iterations=     8 aa     -2.31005       -0.252380       -0.295949    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90051151     iterations=    16 aa    -0.969104       -0.782494E-01    -1.11439    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92501870     iterations=    13 aa     0.385207E-01     1.12619       -0.891718    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92501870     iterations=    11 aa      2.33463       -0.818403E-01     1.23690    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05557904     iterations=     8 aa      1.57635        -1.34948       -0.787949    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92501870     iterations=    10 aa     -1.33621       -0.571000E-01     2.02603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90051151     iterations=     7 aa     0.178624         2.36763        0.852075    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92501870     iterations=    20 aa     -2.12356        -1.45680        -1.53722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05557904     iterations=     7 aa     -1.07198        0.486610       -0.598949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90051151     iterations=     7 aa      1.28204         1.83812        0.305048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90051151     iterations=     8 aa      1.50602         1.64247        0.160206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33261342     iterations=     7 aa     0.631218         1.65660       -0.304318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12653129     iterations=    10 aa     0.116771         1.33244         2.23338    
guidesymopt> BEST orientation guidesym value     -20.92501870     for aa     0.3852068111E-01     1.126193486       -0.8917180236     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8071527     RMS=    0.7753009857E-02
guidesymcheck> mean and sd:         0.4612608996        0.3983056238 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4349901272        0.3916917228 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.6169015088        3.0402822212       -3.4440402106
      49        1.6194988518        2.3442932816       -3.2070680486
      38        1.6553835032        2.6746703824       -3.6010199899
guidesymcheck> suggest replacing atom       38 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16973 E=     -120.4406040788 steps=  104 RMS= 0.55065E-02                               t=     1042.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      16974 E=     -119.8359692117 steps=  115 RMS= 0.58414E-02                               t=     1042.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16975 E=    -119.695872353022     steps=  111 RMS= 0.60613E-02 Markov E=    -120.807152701369     t=     1042.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16976 E=    -120.546081859606     steps=  113 RMS= 0.78337E-02 Markov E=    -120.807152701369     t=     1042.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16977 E=    -120.239644796571     steps=  103 RMS= 0.71701E-02 Markov E=    -120.807152701369     t=     1042.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16978 E=    -120.893883595817     steps=  112 RMS= 0.75997E-02 Markov E=    -120.807152701369     t=     1042.5
guidesymopt> initial guidesym value for identity orientation=    -20.48417780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81611329    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08017081     iterations=    10 aa    -0.123155       -0.982964         1.42831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43769394     iterations=     8 aa     0.552070         1.96558       -0.743579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48813925     iterations=    20 aa     -2.32323        -2.08653        0.189652E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54010021     iterations=     8 aa     0.626960        0.296314       -0.626282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76248841     iterations=     9 aa     -1.36688        -1.16626        -1.37613    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11654290     iterations=    22 aa     0.256457         1.15078        -1.27096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27075917     iterations=    11 aa     -2.08084        0.334616       -0.434500    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11654290     iterations=    14 aa      1.92369         2.44492         1.72876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08017081     iterations=    23 aa     0.533922E-02    -1.02649         1.66464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08017081     iterations=    11 aa    -0.452447       -0.803136        0.712375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57601926     iterations=    22 aa     0.517278        -1.32326        0.831119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76248841     iterations=    15 aa      1.87500        0.585826        -1.96442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74744510     iterations=     7 aa      1.04697        0.729380       -0.569253E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97575215     iterations=     9 aa     -1.08041       -0.129384        -1.26526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48001385     iterations=     7 aa     -1.69479       -0.414288E-01     1.22080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34775707     iterations=    11 aa     0.520855         2.21971        -2.32250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39105246     iterations=     8 aa     0.456272        0.732664E-01    0.537720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94242681     iterations=    13 aa     0.678041         2.49959       -0.988374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29046214     iterations=    12 aa     -1.59423         1.06289        -2.14031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76248841     iterations=     9 aa     0.180220E-01    -1.60369       -0.579044E-01
guidesymopt> BEST orientation guidesym value     -21.11654290     for aa     0.2564571916         1.150784155        -1.270964125     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8938836     RMS=    0.7599661808E-02
guidesymcheck> mean and sd:         0.4446881696        0.3512035418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4608183847        0.3998552794 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16979 E=    -120.471573229970     steps=   71 RMS= 0.68411E-02 Markov E=    -120.893883595817     t=     1042.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16980 E=    -120.406453301059     steps=   83 RMS= 0.69395E-02 Markov E=    -120.893883595817     t=     1042.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16981 E=    -120.468681318924     steps=   93 RMS= 0.74320E-02 Markov E=    -120.893883595817     t=     1042.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16982 E=    -119.891794637147     steps=  152 RMS= 0.73471E-02 Markov E=    -120.893883595817     t=     1042.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16983 E=    -119.909538182681     steps=   99 RMS= 0.69048E-02 Markov E=    -120.893883595817     t=     1042.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16984 E=    -121.125892099766     steps=   63 RMS= 0.73701E-02 Markov E=    -120.893883595817     t=     1042.9
guidesymopt> initial guidesym value for identity orientation=    -20.52859691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57928550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38285865     iterations=     8 aa      1.53979       -0.416827       -0.269222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36002047     iterations=     7 aa     0.364501       -0.370539         2.37243    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14581501     iterations=    14 aa     -1.06500        0.330248        -1.79982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96340417     iterations=    12 aa    -0.451842        0.960109       -0.569212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51102516     iterations=     9 aa     0.688692        -1.34108        -1.42251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33006030     iterations=    11 aa     0.487863        -1.86359         1.04464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38285865     iterations=    17 aa    -0.968342         1.43535        -1.36496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32379994     iterations=     8 aa    -0.337604         1.82214         1.41312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25987116     iterations=    14 aa    -0.938585         1.07906        -1.75121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36002047     iterations=    11 aa     0.395889E-01   -0.420813         1.03167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96340417     iterations=    13 aa      2.08533       -0.582475        0.645892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98330051     iterations=    11 aa    -0.910048        0.651786        0.742935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46169743     iterations=    13 aa     -1.75777       -0.591874         1.65425    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14581501     iterations=    11 aa    -0.723508E-01     2.38119        0.975946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21251041     iterations=    15 aa    -0.860761        -2.10681       -0.323531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78380036     iterations=    11 aa     -1.39072         1.38806         2.72794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98330051     iterations=    20 aa     -1.39569       -0.934088         2.76519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44498130     iterations=     8 aa     0.865752        0.110315       -0.565978    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14581501     iterations=    13 aa     0.232675        -1.13093         1.97899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96340417     iterations=    11 aa      1.08852         1.09025        -2.67360    
guidesymopt> BEST orientation guidesym value     -21.14581501     for aa    -0.7235076253E-01     2.381186470        0.9759463923     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1258921     RMS=    0.7370056916E-02
guidesymcheck> mean and sd:         0.4171265456        0.3206118008 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6233128470        1.6233128470       -3.6372184686
guidesymcheck> mean and sd:         0.4086543498        0.3074215154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3787443315        1.5385984462       -3.4772091843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16985 E=    -120.318671558836     steps=  124 RMS= 0.77017E-02 Markov E=    -121.125892099766     t=     1043.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16986 E=    -120.361296729824     steps=  100 RMS= 0.73401E-02 Markov E=    -121.125892099766     t=     1043.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16987 E=    -118.827487894607     steps=  102 RMS= 0.72868E-02 Markov E=    -121.125892099766     t=     1043.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16988 E=    -120.653971343697     steps=   87 RMS= 0.60377E-02 Markov E=    -121.125892099766     t=     1043.2
guidesymopt> initial guidesym value for identity orientation=    -20.47763955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58752927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75336110     iterations=     9 aa    -0.994596        -1.24534         2.86329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68333702     iterations=    12 aa    -0.738244E-01     1.52514        0.319986E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42965789     iterations=    13 aa     0.945414        -1.80822         1.37456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40702919     iterations=     7 aa    -0.645325        0.422646        -2.60198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46527392     iterations=    13 aa      1.36058        0.705393E-01    0.471637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31893562     iterations=     8 aa      1.26277       -0.981068        0.205154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70119173     iterations=    12 aa      1.06581       -0.733873E-01    -1.79429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70119173     iterations=    19 aa     0.968238        0.206228        -1.28911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53909754     iterations=    11 aa      1.57486        0.396838         2.21525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25330788     iterations=     9 aa    -0.871787         1.67426        -1.58254    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83671087     iterations=     6 aa     -2.43336        0.172084E-01    0.735573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12824438     iterations=    14 aa     0.689156        -2.12908        0.543247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70119173     iterations=    13 aa    -0.756774        -2.11709        0.349132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21894512     iterations=     9 aa      1.76691         1.14562         1.17565    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85132935     iterations=    14 aa     -1.18387        0.254956         1.58920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68333702     iterations=     9 aa     0.533107         1.46326       -0.600133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68333702     iterations=    10 aa     0.632101        -1.51791        0.563545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70119173     iterations=     8 aa     0.195570        0.926363        0.844829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22447771     iterations=    10 aa     -1.03807       -0.707213        0.870256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83671087     iterations=    12 aa     0.945504        0.167780         1.74730    
guidesymopt> BEST orientation guidesym value     -20.85132935     for aa     -1.183874916        0.2549555283         1.589197256     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6539713     RMS=    0.6037732283E-02
guidesymcheck> mean and sd:         0.4801359951        0.3745168617 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4985192254        0.4437675657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.3719279240        3.2822469893       -3.2207669943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16989 E=    -120.897440754325     steps=   69 RMS= 0.71792E-02 Markov E=    -120.653971343697     t=     1043.2
guidesymopt> initial guidesym value for identity orientation=    -20.59187935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03153591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03153591     iterations=     9 aa     0.627344         1.09608        -1.79331    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10833358     iterations=    14 aa     -1.00884       -0.246182       -0.938894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23356600     iterations=    14 aa      1.61898        -1.06671       -0.334865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63600884     iterations=    11 aa     0.598525         1.07840        0.684142    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10833358     iterations=    12 aa      2.08241        0.675938       -0.506914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68362299     iterations=    20 aa     0.126910        0.935210        0.944843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03153591     iterations=    18 aa     0.378188         1.13084        -1.45229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67540435     iterations=    10 aa      1.28804         2.92039        0.377509E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10833358     iterations=    14 aa      1.13690         1.83769        0.305875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39402166     iterations=    12 aa     -1.27584         1.85771        0.946063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67540435     iterations=    12 aa     0.767923        -2.99023        0.194829E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87949773     iterations=     8 aa     -2.13822        0.947699        0.334965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61833477     iterations=    15 aa     0.449543         1.98621       -0.917467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68362299     iterations=    16 aa    -0.748990        -2.12858        0.330230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43635170     iterations=    12 aa     0.459767        0.117542        0.564690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22301484     iterations=     8 aa    -0.291364        -1.81194         1.64820    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10833358     iterations=    13 aa      1.81822         1.15344       -0.219157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03153591     iterations=    10 aa     0.355899         1.13228        -1.42047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23356600     iterations=    15 aa    -0.691376         1.10714        -1.17841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87949773     iterations=     9 aa    -0.820381         2.21507       -0.465815    
guidesymopt> BEST orientation guidesym value     -21.10833358     for aa      1.818224739         1.153441845       -0.2191571104     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8974408     RMS=    0.7179176345E-02
guidesymcheck> mean and sd:         0.4235599258        0.2933235642 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3964499400        0.2722887296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.2539770827        2.4221235909       -3.3313776626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16990 E=    -120.595799942112     steps=   68 RMS= 0.66968E-02 Markov E=    -120.897440754325     t=     1043.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16991 E=    -119.888744949565     steps=  132 RMS= 0.55739E-02 Markov E=    -120.897440754325     t=     1043.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16992 E=    -120.875330377779     steps=   62 RMS= 0.61076E-02 Markov E=    -120.897440754325     t=     1043.4
guidesymopt> initial guidesym value for identity orientation=    -20.78756346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02473596    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44200111     iterations=    17 aa     -1.15685        0.415275        -2.04128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63674206     iterations=    12 aa     0.672700        -1.78387        -1.82512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78884515     iterations=    13 aa    -0.987777        0.873998         2.70085    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04877549     iterations=     9 aa     0.301458       -0.835008       -0.922629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71203014     iterations=    10 aa     -1.20616         1.12049         1.17988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90004247     iterations=    15 aa     0.373155E-01    0.504788E-01    -1.95917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78884515     iterations=    15 aa     0.533828        0.732459        0.352890E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66721695     iterations=    13 aa     0.464554         1.77946         2.47346    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44200111     iterations=    16 aa      2.30929       -0.156110       -0.955930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04877549     iterations=    14 aa     0.970193        0.284493         1.88977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00197200     iterations=    11 aa     -2.26162        -1.63003        -1.56530    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00197200     iterations=    12 aa     -1.20703       -0.903658         2.67914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86310025     iterations=     8 aa     -1.06190        -1.68462        0.419220    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44200111     iterations=     7 aa     -2.16241         1.82109         1.53833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04877549     iterations=    10 aa     -2.00826        -1.96917         1.27726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78884515     iterations=    14 aa    -0.866873        -2.07582        0.274377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42097817     iterations=     8 aa     -1.14311        0.603077        -1.23859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04877549     iterations=    10 aa     -1.04138         2.07095       -0.384506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56140838     iterations=    16 aa      1.29170       -0.615327         2.38332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78884515     iterations=    14 aa     0.380600        -2.35344        0.840091    
guidesymopt> BEST orientation guidesym value     -21.44200111     for aa     -2.162414744         1.821085408         1.538332096     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8753304     RMS=    0.6107561441E-02
guidesymcheck> mean and sd:         0.3974869238        0.3111517495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4097860435        1.4097860435       -3.3912676513
guidesymcheck> mean and sd:         0.3681330838        0.2523196612 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16993 E=    -120.579699322488     steps=   77 RMS= 0.67316E-02 Markov E=    -120.875330377779     t=     1043.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16994 E=    -120.875193045465     steps=   76 RMS= 0.59691E-02 Markov E=    -120.875330377779     t=     1043.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16995 E=    -121.115910045661     steps=  100 RMS= 0.65054E-02 Markov E=    -120.875193045465     t=     1043.6
guidesymopt> initial guidesym value for identity orientation=    -20.43102883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44106645    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58113037     iterations=    14 aa    -0.932644         1.06988         1.00339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44106645     iterations=     7 aa     0.820285         3.05621       -0.268828E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08886972     iterations=     9 aa      1.25350        0.132871        -2.40072    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72596537     iterations=     7 aa     -2.09668        0.353660        -1.06363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44106645     iterations=     7 aa    -0.321400E-01    0.131875E-01     3.03593    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02298647     iterations=    15 aa     0.208906         2.23071        0.858196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98366682     iterations=    10 aa    -0.358166         1.04673       -0.328522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45129294     iterations=    11 aa     0.299921        0.883521        0.722741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98366682     iterations=    13 aa     -1.17508        0.310282         1.42059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41718468     iterations=    13 aa    -0.603123        0.119284         1.36241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98366682     iterations=    10 aa      2.36149        0.258490         1.34029    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02298647     iterations=    11 aa      1.86833         1.01100       -0.283758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85561266     iterations=    12 aa     -2.17796        0.803877        0.384036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65954604     iterations=     9 aa      1.47423         2.20463        0.108996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26195346     iterations=    10 aa     0.907648        -1.66998         1.41045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15938854     iterations=    10 aa     -1.51401         1.83060        -1.35011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41718468     iterations=    11 aa     0.397983        0.622429        -2.40211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72596537     iterations=     8 aa      1.26976       -0.798644        -2.10521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75497398     iterations=     8 aa     -2.17751        0.268647         1.11070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44106645     iterations=    12 aa     -1.19788        -2.87956       -0.205120E-02
guidesymopt> BEST orientation guidesym value     -21.02298647     for aa      1.868333547         1.011003702       -0.2837584597     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1159100     RMS=    0.6505428035E-02
guidesymcheck> mean and sd:         0.4756639505        0.3812313266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.1384856155        2.1384856155       -3.5205413335
guidesymcheck> mean and sd:         0.4268987899        0.2849733079 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16996 E=    -121.115309474784     steps=   81 RMS= 0.77335E-02 Markov E=    -121.115910045661     t=     1043.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16997 E=    -120.611903728322     steps=  138 RMS= 0.56133E-02 Markov E=    -121.115309474784     t=     1043.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16998 E=    -121.114662133696     steps=   55 RMS= 0.77706E-02 Markov E=    -121.115309474784     t=     1043.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      16999 E=    -121.326974768687     steps=   89 RMS= 0.61478E-02 Markov E=    -121.114662133696     t=     1043.8
guidesymopt> initial guidesym value for identity orientation=    -20.45082863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07617362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48490093     iterations=    10 aa     -2.32815       -0.315564         1.40490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69614188     iterations=    18 aa      1.74072        -1.19072        0.185002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75054196     iterations=    10 aa     0.840018       -0.297969         1.08451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69614188     iterations=    10 aa    -0.949990        0.454918        0.558110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48490093     iterations=     9 aa      1.00202       -0.636002        0.868650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95084534     iterations=    19 aa      1.43754        0.455280       -0.178434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75054196     iterations=    20 aa    -0.925809         2.11550       -0.245466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48529320     iterations=     8 aa    -0.119900E-01    0.399910E-01    0.429202E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44122186     iterations=    13 aa    -0.369456        -2.05436        0.914799    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07617362     iterations=     7 aa    -0.470783         2.31529         1.20819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38138467     iterations=    13 aa     0.494060       -0.200708E-01    -2.08970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69614188     iterations=    16 aa     0.461479         1.21221        -2.09982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53141239     iterations=    13 aa     0.504869         1.29544       -0.852660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75054196     iterations=    15 aa    -0.295823         2.33872       -0.531475    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07617362     iterations=    17 aa    -0.161404        -1.13496         1.30969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76319173     iterations=    10 aa      1.74224        -1.19297        0.641385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45624949     iterations=    12 aa     0.522328        -2.37193        0.882375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15584533     iterations=     7 aa     0.759291        -2.49806        -1.05607    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07617362     iterations=     9 aa    -0.850011         2.30111         1.34441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69614188     iterations=     8 aa     0.694664         1.20175        -2.36595    
guidesymopt> BEST orientation guidesym value     -21.07617362     for aa      2.004423557        -1.579880958        -1.457077572     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3269748     RMS=    0.6147838908E-02
guidesymcheck> mean and sd:         0.4377935833        0.3182812358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4105507387        1.4105507387       -3.0177053612
guidesymcheck> mean and sd:         0.4278299369        0.3217972849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4399441896        2.8504949283       -3.0177053612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17000 E=    -120.712215849527     steps=  115 RMS= 0.65938E-02 Markov E=    -121.326974768687     t=     1044.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17001 E=    -121.308037584729     steps=   59 RMS= 0.46667E-02 Markov E=    -121.326974768687     t=     1044.0
guidesymopt> initial guidesym value for identity orientation=    -20.27116802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86897628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63551756     iterations=    19 aa     -1.09776        0.915057        -2.50371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33371098     iterations=    11 aa      1.55187        0.285356        0.288337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33371098     iterations=    11 aa     -1.44600        0.725551       -0.722694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33371098     iterations=     6 aa     -1.45668       -0.696830        0.699460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90888809     iterations=     9 aa      1.08024        0.902865        0.699439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34460279     iterations=    14 aa      2.31257        0.111362E-02     1.74031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65047934     iterations=    14 aa      1.05606        0.552676       -0.383821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80083206     iterations=     8 aa     -2.09764        0.997428        0.332540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65047934     iterations=    17 aa     0.512851         1.10461        0.765065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59597574     iterations=    13 aa     0.839039        -1.99002       -0.440446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18907125     iterations=    16 aa     -2.02839       -0.615793        0.282164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26011718     iterations=    12 aa     0.959666         1.65757       -0.915045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65047934     iterations=    16 aa      1.31146       -0.593577        -1.93295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18907125     iterations=    10 aa     0.719628        0.904527         1.51305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59597574     iterations=     8 aa     -1.16961       -0.296366         1.87738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63551756     iterations=    14 aa    -0.803383E-01     2.29446        0.997708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27200961     iterations=    10 aa     -3.11740       -0.357876       -0.138660E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18907125     iterations=     7 aa     -2.04869        0.596967       -0.407312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24594667     iterations=    14 aa     0.234543        0.126161         2.12923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63551756     iterations=    19 aa      1.95854        0.853975       -0.374909    
guidesymopt> BEST orientation guidesym value     -20.86897628     for aa     -1.244306913        -1.944133559        -1.263580104     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3080376     RMS=    0.4666690942E-02
guidesymcheck> mean and sd:         0.4420304643        0.3589574867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.8689039616        1.8689039616       -1.9845014272
guidesymcheck> mean and sd:         0.4717894206        0.3873289491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17002 E=    -119.986479849058     steps=  111 RMS= 0.78154E-02 Markov E=    -121.308037584729     t=     1044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17003 E=    -118.918021049261     steps=   98 RMS= 0.71824E-02 Markov E=    -121.308037584729     t=     1044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17004 E=    -120.256736625675     steps=   68 RMS= 0.68302E-02 Markov E=    -121.308037584729     t=     1044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17005 E=    -119.893591003058     steps=  251 RMS= 0.69006E-02 Markov E=    -121.308037584729     t=     1044.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17006 E=    -119.418459514274     steps=  111 RMS= 0.73146E-02 Markov E=    -121.308037584729     t=     1044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17007 E=    -119.888216614985     steps=   78 RMS= 0.79605E-02 Markov E=    -121.308037584729     t=     1044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17008 E=    -121.307921004312     steps=   63 RMS= 0.68188E-02 Markov E=    -121.308037584729     t=     1044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17009 E=    -120.197174666765     steps=   80 RMS= 0.58691E-02 Markov E=    -121.307921004312     t=     1044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17010 E=    -119.590341502943     steps=  127 RMS= 0.58712E-02 Markov E=    -121.307921004312     t=     1044.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17011 E=    -119.659371659046     steps=  156 RMS= 0.78270E-02 Markov E=    -121.307921004312     t=     1044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17012 E=    -119.764933622268     steps=   65 RMS= 0.69679E-02 Markov E=    -121.307921004312     t=     1044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17013 E=    -121.308315535534     steps=   82 RMS= 0.32480E-02 Markov E=    -121.307921004312     t=     1044.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17014 E=    -121.307911176216     steps=  106 RMS= 0.66722E-02 Markov E=    -121.308315535534     t=     1044.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17015 E=    -121.307821876099     steps=   62 RMS= 0.70546E-02 Markov E=    -121.307911176216     t=     1044.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17016 E=    -119.561719377702     steps=  130 RMS= 0.66095E-02 Markov E=    -121.307821876099     t=     1044.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17017 E=    -119.250714547553     steps=   83 RMS= 0.73963E-02 Markov E=    -121.307821876099     t=     1045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17018 E=    -120.037598206742     steps=   75 RMS= 0.66855E-02 Markov E=    -121.307821876099     t=     1045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17019 E=    -120.007246380713     steps=   70 RMS= 0.64411E-02 Markov E=    -121.307821876099     t=     1045.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17020 E=    -121.130175165221     steps=   68 RMS= 0.75864E-02 Markov E=    -121.307821876099     t=     1045.1
guidesymopt> initial guidesym value for identity orientation=    -19.98156279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85010542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92525628     iterations=     9 aa     -1.41231        -2.21142        0.415522    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91524829     iterations=     9 aa     -1.50106       -0.351574        0.447545    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85010542     iterations=    14 aa      1.67708        -1.18176        0.548313    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41088917     iterations=    19 aa     0.936912E-02     2.54610        0.985823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96383802     iterations=    15 aa     0.486447        0.275206       -0.914439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88481603     iterations=     8 aa    -0.319240        0.206918        -2.92889    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85010542     iterations=    14 aa     0.937557E-01     1.19451        -1.06599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32126147     iterations=     8 aa     0.927557        -1.24679         2.62147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12883783     iterations=    17 aa    -0.241424        0.537250       -0.530747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04371332     iterations=    16 aa     0.615333         1.86131        -2.48840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79795599     iterations=     9 aa     -1.04102        0.846469         1.97741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19546618     iterations=     8 aa      2.34708         1.31107       -0.139685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85992387     iterations=     9 aa     -1.11210       -0.412649        -1.95783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41088917     iterations=    24 aa    -0.104585       -0.966203         1.75870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36716841     iterations=    15 aa     0.966399        -1.73373        -2.86786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35402363     iterations=    12 aa      1.89164         2.11904        -1.20303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32126147     iterations=    14 aa      1.33281        -2.58931        -1.68258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99850687     iterations=     8 aa    -0.264037E-01    0.350152E-01   -0.990352    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85010542     iterations=    10 aa      1.25335        -1.57532        0.189523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41088917     iterations=    11 aa      1.53309         1.74713        0.337159    
guidesymopt> BEST orientation guidesym value     -20.85010542     for aa      1.253349744        -1.575324653        0.1895233813     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1301752     RMS=    0.7586386064E-02
guidesymcheck> mean and sd:         0.4464717040        0.4168887164 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.7475283940        1.7475283940       -3.3207737849
      64        1.9697925961        1.9697925961       -2.3538303998
guidesymcheck> suggest replacing atom       64 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17021 E=     -121.2853462214 steps=   83 RMS= 0.76859E-02                               t=     1045.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17022 E=     -120.0844469941 steps=   55 RMS= 0.70627E-02                               t=     1045.2
guidesymcheck> mean and sd:         0.4330929854        0.3793635760 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -121.1301752     to     -121.2853462    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17023 E=    -120.463918808682     steps=  112 RMS= 0.70223E-02 Markov E=    -121.285346221429     t=     1045.3
guidesymopt> initial guidesym value for identity orientation=    -19.99731957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47497380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19250316     iterations=    11 aa     -1.36629         1.70223       -0.156215E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56303017     iterations=     8 aa    -0.415713       -0.853861        0.919816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63439193     iterations=     8 aa     0.357478         3.05200        0.671977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71940798     iterations=     9 aa     -1.54344         1.24125         1.05230    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56303017     iterations=    12 aa     -2.02699         2.12397         1.42846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70866432     iterations=     9 aa     -1.23064        -1.86698       -0.533115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11904606     iterations=     9 aa      2.72093       -0.772371       -0.584153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63439193     iterations=    10 aa      2.26461        -1.55243       -0.274735    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56303017     iterations=    15 aa      1.46897         1.69154        0.255248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67765636     iterations=    11 aa     -1.80093         1.50246         1.29236    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56303017     iterations=     9 aa      2.33352       -0.212463       -0.752683    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56303017     iterations=     9 aa      1.63922         1.51423        0.135702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93584044     iterations=     9 aa    -0.615968         1.24555        0.473302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92847292     iterations=     7 aa    -0.153560        -1.21275        -1.06026    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56303017     iterations=    16 aa      2.33665       -0.396951       -0.827267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93584044     iterations=    12 aa    -0.925356        -1.63590       -0.982123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19250316     iterations=    11 aa    -0.543343        -1.06283        -2.10735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85769244     iterations=    15 aa     0.993936       -0.493759       -0.780192    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.56303017     iterations=    13 aa    -0.379481       -0.878347         1.00327    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56303017     iterations=    15 aa    -0.397640         2.48138         1.10492    
guidesymopt> BEST orientation guidesym value     -20.56303017     for aa    -0.4157125910       -0.8538605110        0.9198159836     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2853462     RMS=    0.7022262205E-02
guidesymcheck> mean and sd:         0.4813911325        0.3730101427 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6016315389        1.6016315389       -4.0050152860
guidesymcheck> mean and sd:         0.4518951589        0.3334037543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6968020466        3.0416339263       -3.6647896800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17024 E=    -121.383597944868     steps=   75 RMS= 0.40682E-02 Markov E=    -121.285346221429     t=     1045.4
guidesymopt> initial guidesym value for identity orientation=    -20.11488497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74931618    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79226507     iterations=     9 aa    -0.950588        0.592914        -2.20550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88687631     iterations=     9 aa      2.22792        0.228162        -1.55634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88687631     iterations=    12 aa     0.739677        -1.19417         1.36781    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74931618     iterations=    15 aa     0.523591E-01     1.15509        -1.06170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98602140     iterations=    15 aa    -0.264246         1.23693        -1.75094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74931618     iterations=    12 aa     -1.14846        0.325167         1.32865    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79226507     iterations=    23 aa     0.271416        -1.07583         2.16339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15956200     iterations=    13 aa     0.919598E-03   -0.728928E-01    0.995849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74931618     iterations=    14 aa      1.22485        -1.64195        0.114770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37224399     iterations=    12 aa     -2.50797       -0.378600        0.889190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15956200     iterations=    22 aa      2.68783        -1.63077       -0.109760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74931618     iterations=    12 aa      1.66043        0.680152        -2.90527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94411230     iterations=    10 aa     -1.67585        -1.08144         2.02350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74968642     iterations=    20 aa    -0.216799        0.726662        -2.61628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74931618     iterations=    11 aa    -0.931690        0.632205        0.762611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44744431     iterations=    26 aa      2.19497       -0.434999        -1.01558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90615097     iterations=     9 aa      1.18248        -1.14304        -1.13081    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79226507     iterations=     8 aa    -0.141680       -0.965372         1.45397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83780337     iterations=    14 aa      1.06133        0.226050       -0.327301    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79226507     iterations=     9 aa      2.30412       -0.991491        -1.02909    
guidesymopt> BEST orientation guidesym value     -20.79226507     for aa      2.304122380       -0.9914906387        -1.029087122     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3835979     RMS=    0.4068245629E-02
guidesymcheck> mean and sd:         0.4243391075        0.3090923097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3844563225        1.3844563225       -2.8261302474
guidesymcheck> mean and sd:         0.4341151933        0.3514824234 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17025 E=    -119.206617975635     steps=  116 RMS= 0.75026E-02 Markov E=    -121.383597944868     t=     1045.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17026 E=    -121.077112524716     steps=  154 RMS= 0.62905E-02 Markov E=    -121.383597944868     t=     1045.6
guidesymopt> initial guidesym value for identity orientation=    -20.06023005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30972620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10213783     iterations=     8 aa      1.14757         1.34218         1.42259    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53056373     iterations=     9 aa     -2.31197        -1.08587         1.06166    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67643223     iterations=    12 aa      2.06932        -1.74434        -1.29201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53056373     iterations=     9 aa     -2.39310       -0.214459        0.768841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16086547     iterations=     7 aa    -0.944448        -1.17468        -1.99325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53056373     iterations=     8 aa    -0.216654        -1.03808        -2.04243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20174402     iterations=    12 aa    -0.358086        0.446087         2.64734    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67692579     iterations=    11 aa    -0.569765        0.863618       -0.288265    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67643223     iterations=    11 aa    -0.965652        0.776687        -2.51618    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67692579     iterations=    10 aa      2.31153        0.699036         1.23274    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67692579     iterations=     8 aa     -1.20611       -0.621230         2.31122    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67692579     iterations=    19 aa      2.31703        0.554626         1.17979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90190945     iterations=     9 aa    -0.675027       -0.307787         2.51651    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67643223     iterations=     6 aa     0.173749        -1.05553         1.89268    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08687024     iterations=    16 aa    -0.929124        0.595161       -0.337121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15493843     iterations=     7 aa      2.74578       -0.704631       -0.548938    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67692579     iterations=    16 aa    -0.387140        -2.27433        -1.03178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80892327     iterations=     9 aa     -2.13161         1.67545        0.849416    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67643223     iterations=     8 aa     -1.71750         2.20359         1.35063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43882910     iterations=    20 aa     0.419879        -1.26970         2.05095    
guidesymopt> BEST orientation guidesym value     -20.67692579     for aa    -0.3871398152        -2.274333323        -1.031780142     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.0771125     RMS=    0.6290528998E-02
guidesymcheck> mean and sd:         0.4825288035        0.3977342746 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.6939485727        1.6939485727       -3.4140419768
      21        2.0018694506        2.0018694506       -3.5283443797
guidesymcheck> suggest replacing atom       21 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17027 E=     -120.2142241908 steps=   72 RMS= 0.65305E-02                               t=     1045.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17028 E=     -120.3080562122 steps=   54 RMS= 0.54966E-02                               t=     1045.7
guidesymcheck> mean and sd:         0.4549139565        0.3285370542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5077835816        1.7498537026       -3.5796622529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17029 E=    -120.353586426268     steps=   94 RMS= 0.71722E-02 Markov E=    -121.077112524716     t=     1045.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17030 E=    -119.975412865161     steps=   80 RMS= 0.71391E-02 Markov E=    -121.077112524716     t=     1045.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17031 E=    -120.733692505645     steps=   89 RMS= 0.76968E-02 Markov E=    -121.077112524716     t=     1045.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17032 E=    -120.308492665711     steps=  115 RMS= 0.70401E-02 Markov E=    -121.077112524716     t=     1045.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17033 E=    -119.968380702485     steps=  109 RMS= 0.63415E-02 Markov E=    -121.077112524716     t=     1045.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17034 E=    -119.770436236295     steps=   65 RMS= 0.69167E-02 Markov E=    -121.077112524716     t=     1046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17035 E=    -120.548103422425     steps=   81 RMS= 0.73791E-02 Markov E=    -121.077112524716     t=     1046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.0307359        -122.0245985    
 Qu      17036 E=    -122.030735915945     steps=  124 RMS= 0.41411E-02 Markov E=    -121.077112524716     t=     1046.1
guidesymopt> initial guidesym value for identity orientation=    -20.05108204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67375683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10014550     iterations=     7 aa    -0.955052        -1.80794         1.60377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60178200     iterations=    13 aa      2.34472       -0.529701       -0.926061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45608615     iterations=    13 aa     0.961416        0.621381         2.63298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82157398     iterations=    10 aa    -0.816575E-01    -1.58008        -1.67332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08602769     iterations=    15 aa    -0.160153        0.584701         1.87424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39692691     iterations=    17 aa     0.627469       -0.726447       -0.122464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02635808     iterations=    10 aa      2.26522        0.710049        0.688066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34466399     iterations=     9 aa      1.83864        -2.51798       -0.747290    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67375683     iterations=    12 aa     0.352420        -2.07538       -0.618598    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67375683     iterations=    17 aa      2.27058        0.184434         1.15444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02635808     iterations=    12 aa    -0.462858        0.814011        -1.27340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60178200     iterations=    14 aa    -0.167842         2.43319        0.997161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24991986     iterations=    12 aa     0.439492        -2.44235        0.966406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08602769     iterations=    12 aa    -0.385678        0.573080         2.49940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11053321     iterations=     9 aa     -2.24474        0.199454         1.23185    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67375683     iterations=    11 aa     0.598886         1.20024        -1.99284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86101433     iterations=     7 aa     0.838059       -0.918604         1.78884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39692691     iterations=    12 aa     0.752913         2.34409        -1.13519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10014550     iterations=    11 aa      1.09196        -1.06991        -1.16203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98350851     iterations=    10 aa     0.159006       -0.116135        0.507037    
guidesymopt> BEST orientation guidesym value     -20.67375683     for aa      2.270584503        0.1844338224         1.154435506     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0307359     RMS=    0.4141133692E-02
guidesymcheck> mean and sd:         0.5025166146        0.4087319512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1673152906        2.1673152906       -3.5195669285
guidesymcheck> mean and sd:         0.5207305081        0.4218734775 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.9911582216        2.3917556997       -3.9052288939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17037 E=    -120.539043707032     steps=  142 RMS= 0.76928E-02 Markov E=    -122.030735915945     t=     1046.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17038 E=    -120.850241374824     steps=   59 RMS= 0.69493E-02 Markov E=    -122.030735915945     t=     1046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17039 E=    -122.030480259095     steps=   62 RMS= 0.56882E-02 Markov E=    -122.030735915945     t=     1046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17040 E=    -122.030240709954     steps=   62 RMS= 0.72160E-02 Markov E=    -122.030480259095     t=     1046.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17041 E=    -118.715933834295     steps=  102 RMS= 0.77841E-02 Markov E=    -122.030240709954     t=     1046.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17042 E=    -121.626345376848     steps=   58 RMS= 0.75851E-02 Markov E=    -122.030240709954     t=     1046.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17043 E=    -121.575637807112     steps=   54 RMS= 0.77087E-02 Markov E=    -122.030240709954     t=     1046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17044 E=    -120.490067872641     steps=   91 RMS= 0.75354E-02 Markov E=    -122.030240709954     t=     1046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17045 E=    -122.029951729579     steps=   65 RMS= 0.59744E-02 Markov E=    -122.030240709954     t=     1046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17046 E=    -119.987534520254     steps=  102 RMS= 0.76571E-02 Markov E=    -122.029951729579     t=     1046.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17047 E=    -121.264579275731     steps=  117 RMS= 0.48417E-02 Markov E=    -122.029951729579     t=     1046.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17048 E=    -120.439658345613     steps=  127 RMS= 0.71371E-02 Markov E=    -122.029951729579     t=     1046.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17049 E=    -121.816417318477     steps=   48 RMS= 0.49325E-02 Markov E=    -122.029951729579     t=     1046.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17050 E=    -122.030451502474     steps=   67 RMS= 0.58466E-02 Markov E=    -122.029951729579     t=     1046.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17051 E=    -120.678457925929     steps=  156 RMS= 0.66929E-02 Markov E=    -122.030451502474     t=     1046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17052 E=    -119.617494644760     steps=   81 RMS= 0.66171E-02 Markov E=    -122.030451502474     t=     1046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17053 E=    -122.030416443316     steps=   77 RMS= 0.59798E-02 Markov E=    -122.030451502474     t=     1047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17054 E=    -121.100497194702     steps=   98 RMS= 0.42135E-02 Markov E=    -122.030416443316     t=     1047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17055 E=    -121.687030876313     steps=   77 RMS= 0.62648E-02 Markov E=    -122.030416443316     t=     1047.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17056 E=    -121.252554916593     steps=   71 RMS= 0.62394E-02 Markov E=    -122.030416443316     t=     1047.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17057 E=    -120.472545883845     steps=  136 RMS= 0.74450E-02 Markov E=    -122.030416443316     t=     1047.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17058 E=    -117.392099445982     steps=  103 RMS= 0.62501E-02 Markov E=    -122.030416443316     t=     1047.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17059 E=    -120.914806589402     steps=   78 RMS= 0.50502E-02 Markov E=    -122.030416443316     t=     1047.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17060 E=    -121.201922442796     steps=  109 RMS= 0.70544E-02 Markov E=    -122.030416443316     t=     1047.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17061 E=    -122.030617398034     steps=   75 RMS= 0.42230E-02 Markov E=    -122.030416443316     t=     1047.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17062 E=    -121.045580309286     steps=  130 RMS= 0.62400E-02 Markov E=    -122.030617398034     t=     1047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17063 E=    -122.030529105978     steps=   52 RMS= 0.48968E-02 Markov E=    -122.030617398034     t=     1047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17064 E=    -121.381703544109     steps=   69 RMS= 0.65082E-02 Markov E=    -122.030529105978     t=     1047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17065 E=    -122.030555300284     steps=   63 RMS= 0.48423E-02 Markov E=    -122.030529105978     t=     1047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17066 E=    -121.205571990963     steps=   89 RMS= 0.43180E-02 Markov E=    -122.030555300284     t=     1047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17067 E=    -119.664696251921     steps=  141 RMS= 0.78307E-02 Markov E=    -122.030555300284     t=     1047.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17068 E=    -119.598302481972     steps=  144 RMS= 0.77328E-02 Markov E=    -122.030555300284     t=     1047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17069 E=    -121.247868680371     steps=   84 RMS= 0.75840E-02 Markov E=    -122.030555300284     t=     1047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17070 E=    -121.666170825753     steps=   74 RMS= 0.64113E-02 Markov E=    -122.030555300284     t=     1047.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17071 E=    -121.381301700801     steps=   54 RMS= 0.74797E-02 Markov E=    -122.030555300284     t=     1047.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17072 E=    -122.030331559358     steps=   67 RMS= 0.63696E-02 Markov E=    -122.030555300284     t=     1047.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17073 E=    -121.236466259918     steps=   70 RMS= 0.59615E-02 Markov E=    -122.030331559358     t=     1048.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -121.9511569        -121.9326814    
 Qu      17074 E=    -121.951156861165     steps=   66 RMS= 0.54461E-02 Markov E=    -122.030331559358     t=     1048.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17075 E=    -120.285019655353     steps=   95 RMS= 0.75995E-02 Markov E=    -122.030331559358     t=     1048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17076 E=    -121.762939847408     steps=   52 RMS= 0.68022E-02 Markov E=    -122.030331559358     t=     1048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17077 E=    -121.187136464785     steps=  140 RMS= 0.69799E-02 Markov E=    -122.030331559358     t=     1048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17078 E=    -120.915879943779     steps=  117 RMS= 0.64851E-02 Markov E=    -122.030331559358     t=     1048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17079 E=    -122.030311684281     steps=   99 RMS= 0.78266E-02 Markov E=    -122.030331559358     t=     1048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17080 E=    -121.844416500783     steps=   69 RMS= 0.57314E-02 Markov E=    -122.030311684281     t=     1048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17081 E=    -121.127536202108     steps=   72 RMS= 0.72016E-02 Markov E=    -122.030311684281     t=     1048.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17082 E=    -122.030376874850     steps=   69 RMS= 0.77918E-02 Markov E=    -122.030311684281     t=     1048.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17083 E=    -120.173412267569     steps=   72 RMS= 0.58658E-02 Markov E=    -122.030376874850     t=     1048.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17084 E=    -121.809182656348     steps=   87 RMS= 0.52704E-02 Markov E=    -122.030376874850     t=     1048.5
guidesymopt> initial guidesym value for identity orientation=    -20.11333375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82828769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93807772     iterations=    10 aa     0.238919        0.652023        -2.07270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39909011     iterations=    13 aa     0.737993E-01     2.77597        0.450955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56679881     iterations=    16 aa      2.21158        0.451388       -0.532818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93807772     iterations=    11 aa    -0.766934        -2.64431       -0.682085    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82828769     iterations=     8 aa    -0.702263        0.836316        0.422128E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56679881     iterations=     9 aa    -0.152109        -1.01020         1.35292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39909011     iterations=    10 aa    -0.250957       -0.388529        0.436390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16308790     iterations=     9 aa     -1.30884        -1.45399         1.29151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56679881     iterations=    26 aa    -0.635573       -0.693270        0.263833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32843676     iterations=     8 aa     -1.35679        -1.80982        0.147699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58168666     iterations=     9 aa    -0.219206         2.41770       -0.634475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93807772     iterations=    11 aa      2.72235        0.316615        0.663331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83375639     iterations=     8 aa    -0.108981        0.262381       -0.933381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94186424     iterations=    12 aa    -0.777705         1.42854        0.678352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58168666     iterations=    25 aa     0.609942       -0.531835        0.199068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58168666     iterations=    18 aa     -2.09893         1.07845        0.343752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16308790     iterations=    10 aa     0.870761         1.40708         1.77154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16308790     iterations=    11 aa     -1.75675       -0.479912E-01    0.156585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16308790     iterations=     9 aa      1.13033       -0.928657        -1.00502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02274767     iterations=     7 aa      1.18125       -0.107703        0.115447    
guidesymopt> BEST orientation guidesym value     -20.82828769     for aa    -0.7022625308        0.8363156976        0.4221276300E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8091827     RMS=    0.5270354926E-02
guidesymcheck> mean and sd:         0.4793660234        0.3942993366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.8044840995        1.8044840995       -3.9033922998
guidesymcheck> mean and sd:         0.4773109271        0.4014685036 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.1452986485        2.3954660524       -3.5334817404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17085 E=    -120.710525455219     steps=   92 RMS= 0.75294E-02 Markov E=    -121.809182656348     t=     1048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17086 E=    -119.742615198784     steps=  158 RMS= 0.79773E-02 Markov E=    -121.809182656348     t=     1048.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17087 E=    -121.809071911698     steps=   64 RMS= 0.67570E-02 Markov E=    -121.809182656348     t=     1048.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17088 E=    -121.193044459742     steps=   65 RMS= 0.75567E-02 Markov E=    -121.809071911698     t=     1048.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17089 E=    -120.661759937023     steps=   75 RMS= 0.65694E-02 Markov E=    -121.809071911698     t=     1048.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17090 E=    -119.142968374831     steps=  122 RMS= 0.71312E-02 Markov E=    -121.809071911698     t=     1048.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17091 E=    -121.288296893208     steps=   70 RMS= 0.69434E-02 Markov E=    -121.809071911698     t=     1048.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17092 E=    -121.809320100753     steps=   56 RMS= 0.49798E-02 Markov E=    -121.809071911698     t=     1049.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17093 E=    -120.749650143755     steps=   87 RMS= 0.76505E-02 Markov E=    -121.809320100753     t=     1049.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17094 E=    -120.921670034508     steps=   76 RMS= 0.61388E-02 Markov E=    -121.809320100753     t=     1049.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17095 E=    -119.590295095629     steps=   65 RMS= 0.70746E-02 Markov E=    -121.809320100753     t=     1049.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17096 E=    -118.965959107203     steps=  136 RMS= 0.53997E-02 Markov E=    -121.809320100753     t=     1049.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17097 E=    -120.320975845669     steps=   87 RMS= 0.57457E-02 Markov E=    -121.809320100753     t=     1049.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17098 E=    -120.664695914279     steps=   65 RMS= 0.70666E-02 Markov E=    -121.809320100753     t=     1049.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17099 E=    -121.709725675761     steps=   53 RMS= 0.78661E-02 Markov E=    -121.809320100753     t=     1049.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17100 E=    -119.935184280661     steps=   95 RMS= 0.73594E-02 Markov E=    -121.809320100753     t=     1049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17101 E=    -121.808702326258     steps=   83 RMS= 0.60360E-02 Markov E=    -121.809320100753     t=     1049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17102 E=    -119.960499310544     steps=  125 RMS= 0.71343E-02 Markov E=    -121.808702326258     t=     1049.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17103 E=    -121.144042728502     steps=   77 RMS= 0.79647E-02 Markov E=    -121.808702326258     t=     1049.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17104 E=    -121.708663228955     steps=   54 RMS= 0.73575E-02 Markov E=    -121.808702326258     t=     1049.5
guidesymopt> initial guidesym value for identity orientation=    -20.06337306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24936792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58233550     iterations=    10 aa     0.681458       -0.579919       -0.311052E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54667176     iterations=    15 aa     0.733050       -0.409785        0.599214    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64996510     iterations=    11 aa    -0.397505         2.33583         1.00090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98951202     iterations=    15 aa     0.983354        0.615711         1.06785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55223037     iterations=    10 aa      1.05627       -0.648598        -2.51908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95786278     iterations=     9 aa     0.629186        0.104562         1.14105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58233550     iterations=    13 aa    -0.124559         2.39984       -0.851321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70815083     iterations=     9 aa     -1.04237       -0.902159       -0.943324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89766038     iterations=     7 aa    -0.205164       -0.761751       -0.323379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58233550     iterations=    10 aa     -1.08438         2.00572       -0.412684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24936792     iterations=    17 aa     -1.08989         2.83196        0.228816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24936792     iterations=    15 aa    -0.878489E-01   -0.157388        0.227270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55223037     iterations=    15 aa    -0.518496         1.01973         2.21066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09262067     iterations=    22 aa      1.37197       -0.632352E-01    0.788937E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96121437     iterations=    10 aa      1.51798        0.155610         2.50891    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64996510     iterations=    15 aa     0.185842        -1.09895         1.68385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55223037     iterations=     9 aa     0.830975        0.400101       -0.717386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61695435     iterations=    16 aa     0.528206        -1.28113         2.26327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98951202     iterations=    20 aa     0.516215E-01     1.64514         2.69049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61163199     iterations=    13 aa    -0.883753         1.97969       -0.419531    
guidesymopt> BEST orientation guidesym value     -20.64996510     for aa     0.1858421365        -1.098952377         1.683850494     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7086632     RMS=    0.7357498129E-02
guidesymcheck> mean and sd:         0.4471586103        0.2764732053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4548490338        0.3051973946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6842048942        2.3257352800       -3.6861377020
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17105 E=    -120.007732578049     steps=  125 RMS= 0.58031E-02 Markov E=    -121.708663228955     t=     1049.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17106 E=    -120.347534861982     steps=   80 RMS= 0.77078E-02 Markov E=    -121.708663228955     t=     1049.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17107 E=    -121.061086711887     steps=   70 RMS= 0.73516E-02 Markov E=    -121.708663228955     t=     1049.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17108 E=    -120.396951606822     steps=  147 RMS= 0.71830E-02 Markov E=    -121.708663228955     t=     1049.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17109 E=    -120.717318145219     steps=  112 RMS= 0.63496E-02 Markov E=    -121.708663228955     t=     1049.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17110 E=    -119.161060831428     steps=   69 RMS= 0.74907E-02 Markov E=    -121.708663228955     t=     1050.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17111 E=    -118.890036282439     steps=  116 RMS= 0.68713E-02 Markov E=    -121.708663228955     t=     1050.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17112 E=    -120.063451673546     steps=   97 RMS= 0.68925E-02 Markov E=    -121.708663228955     t=     1050.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17113 E=    -121.300957810830     steps=  147 RMS= 0.51525E-02 Markov E=    -121.708663228955     t=     1050.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17114 E=    -120.717183640988     steps=   99 RMS= 0.66177E-02 Markov E=    -121.708663228955     t=     1050.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17115 E=    -119.640162729548     steps=  153 RMS= 0.65473E-02 Markov E=    -121.708663228955     t=     1050.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17116 E=    -120.106391202947     steps=   89 RMS= 0.56765E-02 Markov E=    -121.708663228955     t=     1050.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17117 E=    -120.774340188502     steps=   85 RMS= 0.64896E-02 Markov E=    -121.708663228955     t=     1050.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17118 E=    -119.680989779949     steps=   80 RMS= 0.79261E-02 Markov E=    -121.708663228955     t=     1050.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17119 E=    -120.644167591777     steps=   99 RMS= 0.69842E-02 Markov E=    -121.708663228955     t=     1050.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17120 E=    -119.513602939018     steps=  120 RMS= 0.78408E-02 Markov E=    -121.708663228955     t=     1050.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17121 E=    -120.158380556719     steps=   58 RMS= 0.67973E-02 Markov E=    -121.708663228955     t=     1050.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17122 E=    -119.771079031246     steps=   86 RMS= 0.69149E-02 Markov E=    -121.708663228955     t=     1050.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17123 E=    -121.303112766729     steps=   82 RMS= 0.55176E-02 Markov E=    -121.708663228955     t=     1050.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17124 E=    -120.206301889001     steps=   78 RMS= 0.72093E-02 Markov E=    -121.708663228955     t=     1050.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17125 E=    -118.389001700433     steps=   89 RMS= 0.70647E-02 Markov E=    -121.708663228955     t=     1050.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17126 E=    -121.637774042043     steps=   63 RMS= 0.53176E-02 Markov E=    -121.708663228955     t=     1050.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17127 E=    -120.312209519394     steps=   87 RMS= 0.64794E-02 Markov E=    -121.708663228955     t=     1050.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17128 E=    -121.536299695119     steps=   75 RMS= 0.50663E-02 Markov E=    -121.708663228955     t=     1051.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17129 E=    -120.681134151750     steps=   66 RMS= 0.71888E-02 Markov E=    -121.708663228955     t=     1051.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17130 E=    -122.030754108075     steps=   93 RMS= 0.36264E-02 Markov E=    -121.708663228955     t=     1051.0
guidesymopt> initial guidesym value for identity orientation=    -20.02700637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64352705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.62501448     iterations=     8 aa      1.80822       -0.249572        -2.21667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82996905     iterations=     8 aa    -0.788290         1.36186        0.929883    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64352705     iterations=    14 aa      2.17439       -0.342196         1.01946    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64352705     iterations=    12 aa      1.37412        0.905066        -2.65369    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68996024     iterations=    15 aa     -1.07418        0.835504        -2.59128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87472173     iterations=    10 aa     -2.97794       -0.629767        -1.19318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85633885     iterations=    10 aa     -1.14737       -0.421849         1.14812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23388766     iterations=    13 aa    -0.175830        0.687160E-01    -2.72624    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68996024     iterations=     7 aa      1.94487         1.03045       -0.340599    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68996024     iterations=     9 aa     -1.05449       -0.240118E-01    -1.40240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56356527     iterations=    15 aa     0.435936       -0.825075       -0.729999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33151548     iterations=    10 aa    -0.317274         1.03027         1.85485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13641869     iterations=    11 aa      1.37247        0.222322        0.412778    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68996024     iterations=    12 aa    -0.932462       -0.335960       -0.814595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62875962     iterations=    32 aa     0.204310         1.19974        -1.52277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97497329     iterations=    11 aa     0.676747        -1.17868        -1.46964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64352705     iterations=    22 aa    -0.644188        0.904417        0.855132E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33151548     iterations=    13 aa      1.05839       -0.865732        -2.77858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56356527     iterations=    13 aa    -0.531133        -1.09814        -2.41915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31871345     iterations=    13 aa      1.81629         1.95922        0.575421E-01
guidesymopt> BEST orientation guidesym value     -20.68996024     for aa    -0.9324615247       -0.3359602117       -0.8145945663     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0307541     RMS=    0.3626423321E-02
guidesymcheck> mean and sd:         0.4637774202        0.3118509345 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525161588        0.3053285815 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17131 E=    -119.774915870044     steps=  133 RMS= 0.71947E-02 Markov E=    -122.030754108075     t=     1051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17132 E=    -120.826667171813     steps=   91 RMS= 0.73628E-02 Markov E=    -122.030754108075     t=     1051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17133 E=    -121.103565133043     steps=   70 RMS= 0.72379E-02 Markov E=    -122.030754108075     t=     1051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17134 E=    -120.686353591740     steps=   58 RMS= 0.62553E-02 Markov E=    -122.030754108075     t=     1051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17135 E=    -121.678503043309     steps=   67 RMS= 0.68427E-02 Markov E=    -122.030754108075     t=     1051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17136 E=    -121.336374115671     steps=   58 RMS= 0.62160E-02 Markov E=    -122.030754108075     t=     1051.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17137 E=    -121.718810719170     steps=   50 RMS= 0.62438E-02 Markov E=    -122.030754108075     t=     1051.4
guidesymopt> initial guidesym value for identity orientation=    -19.95403382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47254274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47254274     iterations=    27 aa      1.30465         1.05271        -2.78368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86295386     iterations=    16 aa    -0.871281       -0.185979        0.700217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90801457     iterations=    13 aa     0.820226        -2.73672        0.559601    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84397507     iterations=    17 aa    -0.961744         1.22148        -2.90642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84629187     iterations=    14 aa    -0.322286        -2.56855         1.52353    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47254274     iterations=    11 aa     0.490878         1.22622        -1.98061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37022652     iterations=    14 aa     0.831262E-02    -2.34756        0.742571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63543891     iterations=    13 aa      1.00869        0.748522         2.43211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12293557     iterations=    16 aa    -0.166240       -0.422479E-01   -0.783636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90801457     iterations=    12 aa      3.27842       -0.544100        0.638184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78038547     iterations=     9 aa     0.910174E-01     1.56009        -2.26823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97216386     iterations=     5 aa    -0.271178        -2.93661        0.263839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47254274     iterations=    24 aa     0.818063         1.19156        -2.34295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00993632     iterations=    11 aa     -1.29873       -0.841791        -2.43230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80485483     iterations=    26 aa      1.80509       -0.638263       -0.544001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06612898     iterations=    23 aa      1.24593       -0.590517        -1.87759    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84397507     iterations=    18 aa    -0.957877       -0.316127       -0.799044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05750146     iterations=     6 aa     0.267731         1.32080        0.773235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47254274     iterations=    14 aa    -0.236251         1.10553       -0.953064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97216386     iterations=     7 aa     -1.98836         2.40295       -0.397906    
guidesymopt> BEST orientation guidesym value     -20.84397507     for aa    -0.9617444310         1.221484335        -2.906415957     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7188107     RMS=    0.6243754730E-02
guidesymcheck> mean and sd:         0.4196597960        0.3353302849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5200347063        1.5200347063       -2.3973161746
guidesymcheck> mean and sd:         0.4195470049        0.3187046066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17138 E=    -120.062241634661     steps=   72 RMS= 0.76537E-02 Markov E=    -121.718810719170     t=     1051.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17139 E=    -120.076479221710     steps=   96 RMS= 0.72485E-02 Markov E=    -121.718810719170     t=     1051.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17140 E=    -121.354365151940     steps=  112 RMS= 0.62557E-02 Markov E=    -121.718810719170     t=     1051.6
Acceptance ratio for previous     50 steps=  0.1000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17141 E=    -121.476080609116     steps=   69 RMS= 0.62305E-02 Markov E=    -121.718810719170     t=     1051.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17142 E=    -121.718881635298     steps=   54 RMS= 0.64541E-02 Markov E=    -121.718810719170     t=     1051.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17143 E=    -121.719023609644     steps=   66 RMS= 0.63849E-02 Markov E=    -121.718881635298     t=     1051.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17144 E=    -120.650099782959     steps=   81 RMS= 0.77107E-02 Markov E=    -121.719023609644     t=     1051.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17145 E=    -119.677750464796     steps=   92 RMS= 0.78438E-02 Markov E=    -121.719023609644     t=     1051.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17146 E=    -121.719020910383     steps=  103 RMS= 0.59461E-02 Markov E=    -121.719023609644     t=     1051.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17147 E=    -121.692454961753     steps=  115 RMS= 0.68320E-02 Markov E=    -121.719020910383     t=     1051.9
guidesymopt> initial guidesym value for identity orientation=    -19.88145741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82308724    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68747423     iterations=     6 aa    -0.506091         2.64878        -1.52768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06713593     iterations=    23 aa     0.323573         1.49620       -0.355287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24665173     iterations=    13 aa     0.457493        0.837506        0.418281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06713593     iterations=     9 aa      1.64408       -0.920506         1.55470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09948609     iterations=    12 aa      1.26714        -1.58445        -2.87033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16576978     iterations=    15 aa     -1.05681        0.312648         1.37390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24665173     iterations=     9 aa    -0.229745         1.06571         1.71731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51415155     iterations=    14 aa      2.24339       -0.143031        0.773308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51415155     iterations=    17 aa      2.24347         1.04826         1.25260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43694837     iterations=    24 aa     -1.56121         1.75500        0.193067E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49514467     iterations=     8 aa      1.64520         2.13046        -1.37557    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82308724     iterations=     9 aa     0.419961         2.25624        0.734810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51415155     iterations=    15 aa      2.30113        0.580361         1.08572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43694837     iterations=    11 aa     0.804493         2.44919       -0.922054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51415155     iterations=     8 aa      2.29466        0.684793         1.12533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97243863     iterations=    17 aa    -0.152902        0.671487E-01    -1.42333    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51415155     iterations=    10 aa     -1.42434        -2.20202        -1.41340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84802044     iterations=    13 aa    -0.594793        -1.29575         1.80028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35422901     iterations=     9 aa     0.610549       -0.840086       -0.782171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98198402     iterations=     8 aa     -1.71923        -2.09219        0.635383E-01
guidesymopt> BEST orientation guidesym value     -20.82308724     for aa     0.4199608636         2.256238501        0.7348099075     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6924550     RMS=    0.6831970404E-02
guidesymcheck> mean and sd:         0.4251284043        0.2813844652 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4178187848        0.3039063810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5201475506        1.8109815777       -2.7055520675
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17148 E=    -121.756643783914     steps=   54 RMS= 0.76283E-02 Markov E=    -121.692454961753     t=     1052.0
guidesymopt> initial guidesym value for identity orientation=    -19.98664656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12451462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65498965     iterations=    11 aa     0.329406         1.04383       -0.301689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64668109     iterations=     7 aa     -2.67512        0.446533         1.52536    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38552050     iterations=    12 aa      1.77816        -1.22238        0.200782    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81837720     iterations=    16 aa      2.17132        -1.35192        -1.25262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34769269     iterations=    11 aa      1.19449         1.09166        -2.53096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80522187     iterations=     8 aa    -0.820889         1.29937        -1.50764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38552050     iterations=    17 aa    -0.478372        0.883264       -0.547850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74379995     iterations=    11 aa     -1.61826         1.47431        0.319762E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15574642     iterations=     7 aa      2.74844       -0.553455       -0.538751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72721419     iterations=    18 aa    -0.859865         1.78763        -1.89256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74379995     iterations=    22 aa     0.625054       -0.720449       -0.164280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17360316     iterations=     8 aa     -2.05221         1.42944        -1.40889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17360316     iterations=    21 aa     -2.21260        0.137853       -0.886931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74379995     iterations=     9 aa      1.00043         1.03492         2.78993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00678052     iterations=     8 aa     -1.29479        -2.43354        0.228383    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81837720     iterations=     7 aa     -1.06568        0.306548        -1.77014    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81837720     iterations=    12 aa    -0.904596E-01    -1.05071         1.45754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17360316     iterations=    12 aa    -0.696002        -2.03814        0.658552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81574742     iterations=     8 aa    -0.972751         1.42188         1.68417    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81837720     iterations=    16 aa      2.26525        0.181967       -0.672117    
guidesymopt> BEST orientation guidesym value     -20.81837720     for aa      2.265252675        0.1819670997       -0.6721165957     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7566438     RMS=    0.7628286515E-02
guidesymcheck> mean and sd:         0.4168448833        0.2721719666 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4443086905        0.3265499680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5807368799        1.9091332093       -2.6994267314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17149 E=    -120.381642442352     steps=  191 RMS= 0.57867E-02 Markov E=    -121.756643783914     t=     1052.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17150 E=    -120.135679096455     steps=  113 RMS= 0.66548E-02 Markov E=    -121.756643783914     t=     1052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17151 E=    -120.280072623638     steps=  188 RMS= 0.56558E-02 Markov E=    -121.756643783914     t=     1052.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17152 E=    -121.299598553308     steps=  124 RMS= 0.78333E-02 Markov E=    -121.756643783914     t=     1052.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17153 E=    -119.707780898620     steps=  157 RMS= 0.69192E-02 Markov E=    -121.756643783914     t=     1052.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17154 E=    -121.756796595496     steps=   60 RMS= 0.79042E-02 Markov E=    -121.756643783914     t=     1052.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17155 E=    -120.868073416252     steps=   57 RMS= 0.78562E-02 Markov E=    -121.756796595496     t=     1052.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17156 E=    -120.876802555086     steps=   75 RMS= 0.72482E-02 Markov E=    -121.756796595496     t=     1052.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17157 E=    -120.970486733349     steps=   89 RMS= 0.75815E-02 Markov E=    -121.756796595496     t=     1052.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17158 E=    -120.762802173536     steps=  131 RMS= 0.64625E-02 Markov E=    -121.756796595496     t=     1052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17159 E=    -120.316392959772     steps=   76 RMS= 0.74946E-02 Markov E=    -121.756796595496     t=     1052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17160 E=    -120.299868368949     steps=  138 RMS= 0.56097E-02 Markov E=    -121.756796595496     t=     1052.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17161 E=    -119.750663841434     steps=  131 RMS= 0.64216E-02 Markov E=    -121.756796595496     t=     1052.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17162 E=    -121.852533522355     steps=   59 RMS= 0.61751E-02 Markov E=    -121.756796595496     t=     1052.9
guidesymopt> initial guidesym value for identity orientation=    -20.06631064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97598190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67801464     iterations=    13 aa     -1.74425         1.55839        0.141079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15888376     iterations=    14 aa     0.271943       -0.752662E-01    -1.62309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51083404     iterations=     9 aa    -0.265942         1.09727       -0.847146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15888376     iterations=    15 aa      1.22719        -2.82835        0.386870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51083404     iterations=    14 aa     0.271785        -2.11245       -0.711153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77352928     iterations=    12 aa     -2.27385        -1.33666         1.29814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26600611     iterations=    18 aa    -0.658211        -2.03104        0.749243    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97598190     iterations=    10 aa    -0.889103       -0.464065       -0.335701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77352928     iterations=    14 aa     0.305734         2.36733       -0.932995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77352928     iterations=     8 aa     -1.03397         1.96807       -0.302774    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97598190     iterations=    12 aa      1.21907         1.78981        0.358134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23001829     iterations=     9 aa     0.970828        -1.14388        -1.15533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21113784     iterations=    13 aa    -0.408400       -0.338840       -0.168235    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97598190     iterations=    14 aa     0.467357         2.20769        0.789899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77352928     iterations=    11 aa     0.459546       -0.824925       -0.460101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15888376     iterations=    11 aa     0.145246        -2.99944        0.334190    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97598190     iterations=    13 aa     0.355442        -3.29651        -1.53331    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97598190     iterations=    17 aa    -0.963561         2.36119         1.33644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09259553     iterations=    18 aa    -0.271135E-01    -1.66514        0.862982E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15888376     iterations=    15 aa     -1.26390        -2.63634        0.202164    
guidesymopt> BEST orientation guidesym value     -20.97598190     for aa    -0.9244826190       -0.4013103962       -0.4664250284     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8525335     RMS=    0.6175110636E-02
guidesymcheck> mean and sd:         0.4318609812        0.3104713063 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4228673827        0.3010445388 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17163 E=    -120.670874618533     steps=   65 RMS= 0.66628E-02 Markov E=    -121.852533522355     t=     1053.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17164 E=    -119.392548401981     steps=   73 RMS= 0.73203E-02 Markov E=    -121.852533522355     t=     1053.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17165 E=    -120.852372384053     steps=   80 RMS= 0.70109E-02 Markov E=    -121.852533522355     t=     1053.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17166 E=    -119.847920122913     steps=   61 RMS= 0.74238E-02 Markov E=    -121.852533522355     t=     1053.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17167 E=    -121.247881613667     steps=  103 RMS= 0.68864E-02 Markov E=    -121.852533522355     t=     1053.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17168 E=    -121.744957955386     steps=   69 RMS= 0.60635E-02 Markov E=    -121.852533522355     t=     1053.2
guidesymopt> initial guidesym value for identity orientation=    -20.09046500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76493019    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33104418     iterations=     6 aa      1.19239       -0.155577        -1.26989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06581227     iterations=    11 aa    -0.699515         1.32153        -1.66461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33104418     iterations=     7 aa     -1.90066         1.49949        -1.42808    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76493019     iterations=    12 aa      2.03958        -1.56768        -1.36812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62396242     iterations=    11 aa      1.49302         2.68905         1.49930    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90430977     iterations=    13 aa     -2.34993       -0.639880         1.03064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38386820     iterations=    10 aa     -1.65369        0.433329       -0.377779E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95965075     iterations=     9 aa     -1.24486        0.724589         2.22673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16699719     iterations=    14 aa     -2.36174         1.05419       -0.817998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76493019     iterations=    20 aa    -0.319340        -1.00795         1.07081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55890697     iterations=    16 aa     0.160632        -2.04201       -0.566131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15586677     iterations=     8 aa      2.01192       -0.790486         2.21041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76493019     iterations=    22 aa      2.25722       -0.911540E-01   -0.812358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38386820     iterations=    13 aa     -1.35577         1.11755       -0.676713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38386820     iterations=     9 aa     -1.29771        -1.52550         1.55069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62396242     iterations=     8 aa    -0.408601        0.870056       -0.579108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45660575     iterations=     8 aa     -2.36394         1.12984        -1.27002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76493019     iterations=    15 aa     -1.10840        0.221926        -1.58359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24317420     iterations=    10 aa     -3.26742        0.109248       -0.221665E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76493019     iterations=    13 aa     0.957577E-01     2.30826        0.952598    
guidesymopt> BEST orientation guidesym value     -20.90430977     for aa     -2.349931912       -0.6398802669         1.030636109     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7449580     RMS=    0.6063524555E-02
guidesymcheck> mean and sd:         0.4370810540        0.3857607443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8089192526        1.8089192526       -2.8900618373
guidesymcheck> mean and sd:         0.4695748813        0.4316273448 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.1199207898        3.0381998642       -3.7886831504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17169 E=    -120.817149700520     steps=   86 RMS= 0.53024E-02 Markov E=    -121.744957955386     t=     1053.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17170 E=    -120.083321080913     steps=   72 RMS= 0.75469E-02 Markov E=    -121.744957955386     t=     1053.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17171 E=    -120.852385229128     steps=  110 RMS= 0.67467E-02 Markov E=    -121.744957955386     t=     1053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17172 E=    -120.853638164788     steps=   72 RMS= 0.71718E-02 Markov E=    -121.744957955386     t=     1053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17173 E=    -121.588669203719     steps=   63 RMS= 0.55229E-02 Markov E=    -121.744957955386     t=     1053.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17174 E=    -121.118077366341     steps=   74 RMS= 0.79334E-02 Markov E=    -121.744957955386     t=     1053.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17175 E=    -121.749306861633     steps=   57 RMS= 0.62117E-02 Markov E=    -121.744957955386     t=     1053.5
guidesymopt> initial guidesym value for identity orientation=    -20.28797086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61654234    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86107665     iterations=    13 aa      2.27604       -0.266047       -0.895976    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13697089     iterations=    13 aa     -1.62354         1.46806       -0.261076E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37007182     iterations=    20 aa     0.902033        -2.97600        0.395077    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13697089     iterations=    19 aa     -1.66108         1.42526        0.326878E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53619197     iterations=    12 aa     -2.41877        0.443466        -1.05733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20814163     iterations=    13 aa      1.63739        0.758072E-01    0.283751E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37007182     iterations=    11 aa     0.650722E-01    0.296819         2.05379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99391955     iterations=    13 aa      1.57397        -1.67419         1.18507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99391955     iterations=     9 aa     -2.07034       -0.876443        -1.07931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61654234     iterations=    12 aa      1.28477        -1.55208        0.240654    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13697089     iterations=    12 aa      1.03576        0.144842E-01     1.33256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49915800     iterations=    11 aa     -1.89009       -0.795113       -0.281073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86107665     iterations=    19 aa    -0.355671       -0.983319        0.987198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99391955     iterations=     8 aa     0.261541         1.06018        0.312286E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37085988     iterations=    11 aa    -0.674361         1.82451        -1.37876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49915800     iterations=    15 aa     0.882577        0.661169        0.357863E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56437499     iterations=    13 aa    -0.820731        0.493131        0.579972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31182143     iterations=    14 aa     0.324391E-01    0.183782E-01   -0.455204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12160493     iterations=    11 aa      2.62662        -1.57096       -0.394500    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13697089     iterations=    10 aa      1.04444        0.703903         2.35484    
guidesymopt> BEST orientation guidesym value     -21.13697089     for aa     -1.661082157         1.425264617        0.3268781729E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7493069     RMS=    0.6211653718E-02
guidesymcheck> mean and sd:         0.3989888475        0.3232039295 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4472624977        0.4120552954 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.0075742084        2.7280072582       -3.7833638984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17176 E=    -121.117196051370     steps=  137 RMS= 0.43972E-02 Markov E=    -121.749306861633     t=     1053.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17177 E=    -121.609962293167     steps=   76 RMS= 0.64712E-02 Markov E=    -121.749306861633     t=     1053.7
guidesymopt> initial guidesym value for identity orientation=    -20.19585712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56822499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33458603     iterations=    10 aa    -0.304303        -1.19777        -1.24315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11367000     iterations=     9 aa     -2.61912         1.48815       -0.720522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19824297     iterations=    15 aa      1.36968        0.434404        0.745986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20651377     iterations=     9 aa    -0.685893        -1.38014       -0.162597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20651377     iterations=    17 aa     -1.87500       -0.479060E-01    -1.79501    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74973471     iterations=    21 aa      1.17325         1.80600        0.397728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52487822     iterations=    13 aa    -0.755305        0.589112        0.284534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56822499     iterations=    10 aa      1.11117        -1.65986        0.139158    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74973471     iterations=    20 aa      1.91161        -1.78587        -1.43393    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05505380     iterations=    14 aa     -2.40689       -0.814506         1.06985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20651377     iterations=    17 aa    -0.798634         1.56882         1.25802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07713704     iterations=    10 aa     -2.06818       -0.120284E-01    -2.07516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52487822     iterations=     9 aa     -1.05805        0.113725E-01     1.47643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74973471     iterations=    17 aa      2.21632        0.706801E-01   -0.719709    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05505380     iterations=    16 aa     0.586623E-01   -0.957150        -1.35774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52487822     iterations=    19 aa     0.720866E-01     1.06020        -1.50571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08108591     iterations=    13 aa     -1.00138        -1.35140       -0.868725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74973471     iterations=    10 aa      2.05193        -1.47215        -1.34334    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05505380     iterations=    10 aa    -0.691441        -1.00338        -2.54681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07713704     iterations=     7 aa    -0.131373E-01     1.59018        0.236384    
guidesymopt> BEST orientation guidesym value     -21.05505380     for aa     0.5866229157E-01   -0.9571503335        -1.357737705     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6099623     RMS=    0.6471171303E-02
guidesymcheck> mean and sd:         0.4061487321        0.3514241055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7905944680        1.7905944680       -3.8544865590
guidesymcheck> mean and sd:         0.4028190947        0.3559980511 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17178 E=    -120.818417504469     steps=   77 RMS= 0.76034E-02 Markov E=    -121.609962293167     t=     1053.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17179 E=    -121.257930094576     steps=   69 RMS= 0.71071E-02 Markov E=    -121.609962293167     t=     1053.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17180 E=    -121.588361501844     steps=   72 RMS= 0.70297E-02 Markov E=    -121.609962293167     t=     1053.9
guidesymopt> initial guidesym value for identity orientation=    -20.19617675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57089850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17066902     iterations=    12 aa     -2.11621        0.975120        0.344151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57089850     iterations=     7 aa     -1.46706       -0.598593         2.49502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24157926     iterations=     8 aa     0.465774E-01    0.527482E-01    -1.28728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17066902     iterations=    10 aa     0.791418       -0.326020        0.713897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06312407     iterations=    10 aa     -1.58280        -2.09295       -0.694995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71681949     iterations=    16 aa     0.333203         2.26206        0.856042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85523590     iterations=     6 aa    -0.610981         1.10068         1.27069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71681949     iterations=    10 aa     -1.05695       -0.193747E-01    -1.16962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51136798     iterations=    19 aa     0.305611        -2.23802       -0.668467    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17066902     iterations=    16 aa     0.586393       -0.596645       -0.442808E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00429326     iterations=     9 aa      1.47460         1.23535       -0.809327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24157926     iterations=    12 aa    -0.214451E-01    0.639176E-01    0.806056    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17066902     iterations=    13 aa    -0.110314       -0.952268        -1.71018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51136798     iterations=    11 aa     -1.27325        -2.21507        -1.27347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42060957     iterations=     8 aa      1.03204        -1.17816        -2.67389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57089850     iterations=    11 aa      2.27870       -0.710412E-01     1.24266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42060957     iterations=    11 aa    -0.129230         1.22614         1.74999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94879308     iterations=    13 aa     0.763108        0.160013E-01    -2.25539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24157926     iterations=    11 aa     0.891450        -2.94846        0.368422E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71681949     iterations=    16 aa    -0.778830       -0.612900        0.134972E-01
guidesymopt> BEST orientation guidesym value     -21.17066902     for aa     0.5863929159       -0.5966452726       -0.4428081407E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5883615     RMS=    0.7029725935E-02
guidesymcheck> mean and sd:         0.4138629910        0.4083955069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.6403256245        1.6403256245       -2.9300046619
      11        2.2226894006        2.2226894006       -3.7714124134
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17181 E=     -120.6952945337 steps=   69 RMS= 0.70058E-02                               t=     1053.9
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17182 E=     -121.5055836526 steps=   78 RMS= 0.46701E-02                               t=     1054.0
guidesymcheck> mean and sd:         0.3976287559        0.3715674531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9894585170        2.2640535042       -3.6410680237
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17183 E=    -119.790750692565     steps=  109 RMS= 0.62522E-02 Markov E=    -121.588361501844     t=     1054.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17184 E=    -121.588804269559     steps=   73 RMS= 0.68284E-02 Markov E=    -121.588361501844     t=     1054.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17185 E=    -120.120628109338     steps=   83 RMS= 0.45678E-02 Markov E=    -121.588804269559     t=     1054.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17186 E=    -120.602422327361     steps=  151 RMS= 0.75387E-02 Markov E=    -121.588804269559     t=     1054.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17187 E=    -121.567878521627     steps=   85 RMS= 0.38896E-02 Markov E=    -121.588804269559     t=     1054.3
guidesymopt> initial guidesym value for identity orientation=    -20.03653672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24521044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24521044     iterations=    13 aa     0.326640         2.47397       -0.860031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45401404     iterations=    11 aa      2.32855        0.987541         1.13688    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24521044     iterations=    10 aa     0.779372       -0.332785        0.742711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22779722     iterations=     7 aa    -0.921433        0.871359        -1.78021    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24521044     iterations=    10 aa     -2.47868       -0.648074        0.976837    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05503507     iterations=    16 aa    -0.749057        -1.61892         1.72995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96045426     iterations=    10 aa     0.433792         1.04366       -0.206976    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24521044     iterations=    13 aa      2.21118         1.91036        -1.27930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59404102     iterations=     8 aa      1.60128        -1.27297        0.442899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61670165     iterations=    16 aa     -1.04438       -0.359746E-01    -1.02037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97395487     iterations=    10 aa    -0.915400         1.04620        0.986137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61670165     iterations=    17 aa     0.170870E-01    -1.16397         1.79424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05503507     iterations=    23 aa     0.471970        -2.07064        -1.92685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59404102     iterations=    21 aa     -1.24568        -1.95941        -1.31327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59404102     iterations=    10 aa     -1.10461        0.456366         1.11863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48690206     iterations=    14 aa      1.01536        -1.10595        -2.66745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12063917     iterations=     7 aa     0.130093       -0.421075        -1.79367    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24521044     iterations=    19 aa    -0.249611         2.39991       -0.656387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18833457     iterations=     7 aa     -2.23792         2.05176        0.921658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61670165     iterations=    14 aa     0.792171        -2.96950        -1.57770    
guidesymopt> BEST orientation guidesym value     -21.24521044     for aa     -2.463211596       -0.8081941657         1.021004562     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5678785     RMS=    0.3889590971E-02
guidesymcheck> mean and sd:         0.4217112365        0.3798882188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.6445710278        1.6445710278       -3.7575296843
guidesymcheck> mean and sd:         0.4287018285        0.4279731650 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.5532165574        4.1977875853       -3.7575296843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17188 E=    -121.856647015642     steps=   63 RMS= 0.77068E-02 Markov E=    -121.567878521627     t=     1054.4
guidesymopt> initial guidesym value for identity orientation=    -20.09936710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21995641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62046079     iterations=     9 aa     -1.18074        -1.98799        -1.28243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72198142     iterations=    14 aa     0.304234E-01    -1.16665         1.78182    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60080859     iterations=    29 aa      1.02683        0.561674E-01    -1.56232    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21995641     iterations=    12 aa     0.661360       -0.470550        0.324008    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21995641     iterations=    11 aa    -0.387828         2.38556       -0.600063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62046079     iterations=    11 aa    -0.656020E-01    -2.10142       -0.725320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50624831     iterations=     9 aa    -0.479664        -2.14962        0.800141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72198142     iterations=     8 aa    -0.647006         2.41675         1.28381    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21995641     iterations=     9 aa     -2.32214        0.592986        0.526564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00506180     iterations=     8 aa     0.978010         1.03448        -1.50476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10415659     iterations=    18 aa    -0.204559       -0.595408       -0.135425    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21995641     iterations=    10 aa     -1.17370         2.03354       -0.255554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00011094     iterations=     8 aa      1.53948       -0.126031       -0.353675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90124475     iterations=     9 aa     -1.04795       -0.568246E-01    0.367563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19663752     iterations=     7 aa      1.57351       -0.915940         1.84471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01594708     iterations=    11 aa      1.32518       -0.210832        0.829936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50582699     iterations=     7 aa    -0.805169E-01     1.03528        -1.35174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07854857     iterations=     7 aa     -1.32733       -0.539907        0.674538    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21995641     iterations=    15 aa     -1.91492         1.34566        0.176459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60080859     iterations=    17 aa      1.09622       -0.234304        -2.03774    
guidesymopt> BEST orientation guidesym value     -21.21995641     for aa     -2.482489075       -0.7427377448        0.9771606893     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8566470     RMS=    0.7706766920E-02
guidesymcheck> mean and sd:         0.4334973825        0.3950796261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.9069405589        1.9069405589       -3.7627438396
guidesymcheck> mean and sd:         0.4267051325        0.4329645224 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.7515269057        4.6584674646       -3.7627438396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17189 E=    -119.066379816691     steps=   97 RMS= 0.75212E-02 Markov E=    -121.856647015642     t=     1054.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17190 E=    -120.560535794304     steps=   89 RMS= 0.56116E-02 Markov E=    -121.856647015642     t=     1054.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17191 E=    -121.787341961928     steps=   61 RMS= 0.51805E-02 Markov E=    -121.856647015642     t=     1054.5
guidesymopt> initial guidesym value for identity orientation=    -20.20946785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54538988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35157381     iterations=    19 aa      2.29130        -2.01130        0.821943E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13113551     iterations=    13 aa    -0.378048        0.669845        0.353297    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71128505     iterations=     6 aa      1.18129       -0.491846E-01    -1.21647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97732446     iterations=    11 aa     0.700441        0.405678        0.182451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35157381     iterations=    10 aa     -2.65251        -1.62942       -0.161216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54538988     iterations=    11 aa     -1.46827       -0.671484         2.54924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28694545     iterations=    20 aa    -0.334802        -1.45459       -0.142102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99569123     iterations=    14 aa    -0.228261        -2.41179         1.39440    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19769459     iterations=    10 aa     -2.43616        0.163264        0.728393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99569123     iterations=     5 aa     -2.06360        0.124410       -0.376435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28694545     iterations=    13 aa     -1.91108       -0.198096        -2.02068    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19769459     iterations=     9 aa     -2.43383        -1.06841         1.09532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54538988     iterations=     8 aa      2.33259        0.189082         1.34883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08673875     iterations=     9 aa     0.726340E-01    -2.36398        -2.07642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80251648     iterations=    12 aa      2.03819        0.745717       -0.277719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14131320     iterations=     9 aa     0.284014       -0.289293       -0.868105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56458322     iterations=    10 aa     0.526970         1.11899        -2.13940    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19769459     iterations=    10 aa     0.531581       -0.629775       -0.965173E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80251648     iterations=    12 aa      2.16734        -1.07457        -1.12651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62854653     iterations=    11 aa      1.16183       -0.406051        -2.28610    
guidesymopt> BEST orientation guidesym value     -21.19769459     for aa     0.5315812038       -0.6297746281       -0.9651726807E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7873420     RMS=    0.5180467686E-02
guidesymcheck> mean and sd:         0.4322678424        0.3715399176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6302211977        1.6302211977       -3.5914041683
guidesymcheck> mean and sd:         0.4232840892        0.3439737552 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17192 E=    -121.059767946978     steps=  267 RMS= 0.64574E-02 Markov E=    -121.787341961928     t=     1054.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17193 E=    -121.389200592241     steps=  156 RMS= 0.65728E-02 Markov E=    -121.787341961928     t=     1054.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17194 E=    -119.885422549438     steps=   67 RMS= 0.79708E-02 Markov E=    -121.787341961928     t=     1054.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17195 E=    -118.874303121212     steps=   80 RMS= 0.57485E-02 Markov E=    -121.787341961928     t=     1054.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17196 E=    -121.786891468025     steps=   64 RMS= 0.77517E-02 Markov E=    -121.787341961928     t=     1054.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17197 E=    -120.453580612362     steps=   77 RMS= 0.79097E-02 Markov E=    -121.786891468025     t=     1055.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17198 E=    -121.786495261843     steps=   65 RMS= 0.78564E-02 Markov E=    -121.786891468025     t=     1055.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17199 E=    -121.786122997936     steps=  106 RMS= 0.76598E-02 Markov E=    -121.786495261843     t=     1055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17200 E=    -120.904165317219     steps=   43 RMS= 0.62681E-02 Markov E=    -121.786122997936     t=     1055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17201 E=    -121.024485561125     steps=   92 RMS= 0.65545E-02 Markov E=    -121.786122997936     t=     1055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17202 E=    -121.097850072245     steps=   84 RMS= 0.70468E-02 Markov E=    -121.786122997936     t=     1055.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17203 E=    -121.786722547014     steps=   47 RMS= 0.75925E-02 Markov E=    -121.786122997936     t=     1055.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17204 E=    -120.915866099537     steps=   70 RMS= 0.65656E-02 Markov E=    -121.786722547014     t=     1055.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17205 E=    -120.111439693499     steps=  103 RMS= 0.78439E-02 Markov E=    -121.786722547014     t=     1055.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17206 E=    -118.431892242274     steps=  119 RMS= 0.76264E-02 Markov E=    -121.786722547014     t=     1055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17207 E=    -118.816811942408     steps=  127 RMS= 0.56504E-02 Markov E=    -121.786722547014     t=     1055.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17208 E=    -121.786752267603     steps=   51 RMS= 0.67937E-02 Markov E=    -121.786722547014     t=     1055.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17209 E=    -120.060609377464     steps=  111 RMS= 0.46600E-02 Markov E=    -121.786752267603     t=     1055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17210 E=    -120.568995925989     steps=  149 RMS= 0.63229E-02 Markov E=    -121.786752267603     t=     1055.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17211 E=    -120.965771135761     steps=   62 RMS= 0.67839E-02 Markov E=    -121.786752267603     t=     1055.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17212 E=    -120.301187388634     steps=  102 RMS= 0.68621E-02 Markov E=    -121.786752267603     t=     1055.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17213 E=    -120.350163759001     steps=  109 RMS= 0.64312E-02 Markov E=    -121.786752267603     t=     1055.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17214 E=    -120.888833581803     steps=   54 RMS= 0.65745E-02 Markov E=    -121.786752267603     t=     1055.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17215 E=    -121.787209886666     steps=   47 RMS= 0.69163E-02 Markov E=    -121.786752267603     t=     1055.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17216 E=    -120.376966761321     steps=   63 RMS= 0.74543E-02 Markov E=    -121.787209886666     t=     1055.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17217 E=    -119.530657191528     steps=  133 RMS= 0.64521E-02 Markov E=    -121.787209886666     t=     1056.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17218 E=    -120.321871617054     steps=   93 RMS= 0.70800E-02 Markov E=    -121.787209886666     t=     1056.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17219 E=    -120.262897354093     steps=  147 RMS= 0.58468E-02 Markov E=    -121.787209886666     t=     1056.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17220 E=    -120.719747170975     steps=   87 RMS= 0.60740E-02 Markov E=    -121.787209886666     t=     1056.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17221 E=    -120.635629295565     steps=  130 RMS= 0.66939E-02 Markov E=    -121.787209886666     t=     1056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17222 E=    -120.024558402732     steps=   72 RMS= 0.59788E-02 Markov E=    -121.787209886666     t=     1056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17223 E=    -120.627968351029     steps=   58 RMS= 0.63991E-02 Markov E=    -121.787209886666     t=     1056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17224 E=    -121.787081303966     steps=   63 RMS= 0.63838E-02 Markov E=    -121.787209886666     t=     1056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17225 E=    -121.489000008918     steps=   83 RMS= 0.79767E-02 Markov E=    -121.787081303966     t=     1056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17226 E=    -120.859936205207     steps=   66 RMS= 0.67131E-02 Markov E=    -121.787081303966     t=     1056.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17227 E=    -120.825435634651     steps=   63 RMS= 0.62560E-02 Markov E=    -121.787081303966     t=     1056.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17228 E=    -120.778375712266     steps=  125 RMS= 0.67852E-02 Markov E=    -121.787081303966     t=     1056.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17229 E=    -119.893146568787     steps=  145 RMS= 0.38584E-02 Markov E=    -121.787081303966     t=     1056.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17230 E=    -120.779038445085     steps=   90 RMS= 0.78965E-02 Markov E=    -121.787081303966     t=     1056.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17231 E=    -121.630804644766     steps=   68 RMS= 0.44642E-02 Markov E=    -121.787081303966     t=     1056.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17232 E=    -120.406196560626     steps=  154 RMS= 0.64920E-02 Markov E=    -121.787081303966     t=     1056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17233 E=    -118.554442714553     steps=  137 RMS= 0.63534E-02 Markov E=    -121.787081303966     t=     1056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17234 E=    -120.847908463550     steps=   77 RMS= 0.63379E-02 Markov E=    -121.787081303966     t=     1057.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17235 E=    -121.352362980701     steps=   96 RMS= 0.63413E-02 Markov E=    -121.787081303966     t=     1057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17236 E=    -120.795355320661     steps=   61 RMS= 0.59563E-02 Markov E=    -121.787081303966     t=     1057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17237 E=    -121.787014188644     steps=   61 RMS= 0.70866E-02 Markov E=    -121.787081303966     t=     1057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17238 E=    -119.780940593413     steps=  120 RMS= 0.52443E-02 Markov E=    -121.787014188644     t=     1057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17239 E=    -119.305474629154     steps=  116 RMS= 0.70388E-02 Markov E=    -121.787014188644     t=     1057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17240 E=    -121.787191617864     steps=   50 RMS= 0.51417E-02 Markov E=    -121.787014188644     t=     1057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17241 E=    -121.532170898173     steps=   65 RMS= 0.77225E-02 Markov E=    -121.787191617864     t=     1057.3
guidesymopt> initial guidesym value for identity orientation=    -20.15905377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79784669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20272046     iterations=    10 aa      1.56558       -0.460432       -0.448367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91512152     iterations=    16 aa      1.73612         1.35589        0.122338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13646143     iterations=    11 aa      1.14114       -0.973519         1.40444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34735676     iterations=    13 aa    -0.464476E-01    0.118935        0.566727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19198341     iterations=     6 aa     -1.74558        0.662372       -0.194037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79784669     iterations=     9 aa    -0.973246        -2.03476        -1.09467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79784669     iterations=    11 aa      1.01516        -1.78157        0.473319E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13650480     iterations=     9 aa     0.520461       -0.670199       -0.124341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21545804     iterations=    18 aa      1.15398         1.49918       -0.675839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79784669     iterations=    13 aa     -1.33573       -0.575777E-01     1.99503    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13650480     iterations=    18 aa     -1.96919        -2.19929         1.32378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34735676     iterations=    27 aa    -0.105210E-01    0.125539       -0.990629E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17056122     iterations=     9 aa     -1.28000        0.644697         1.65968    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13650480     iterations=    14 aa     0.683678       -0.510932        0.380356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91512152     iterations=    18 aa     0.382338         2.33755        0.909467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64926815     iterations=    12 aa     -1.30099       -0.906352         2.55443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34735676     iterations=     8 aa     0.110597        0.964222E-01    -1.88184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79784669     iterations=     8 aa     -1.36529       -0.157924         2.11451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71577861     iterations=    23 aa    -0.453064E-02     1.26059         1.66556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68022408     iterations=    23 aa      1.12750       -0.214681        -2.02595    
guidesymopt> BEST orientation guidesym value     -21.13650480     for aa     0.6836776517       -0.5109318879        0.3803562626     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5321709     RMS=    0.7722465878E-02
guidesymcheck> mean and sd:         0.4207597990        0.3518235436 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4226422343        0.3607828485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7331333617        2.7968364993       -3.1807654909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17242 E=    -121.614069260780     steps=   54 RMS= 0.53614E-02 Markov E=    -121.532170898173     t=     1057.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.15891141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77255747    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77255747     iterations=    21 aa    -0.158005        -2.11315       -0.706490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72809848     iterations=    10 aa    -0.783556        -2.08502        0.306618    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88757915     iterations=    21 aa     0.202704        -1.16824         2.13948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68563855     iterations=    10 aa      1.06512        -1.12281        -2.50266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74262711     iterations=    10 aa     -1.22728        0.137174         1.35046    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21707957     iterations=    13 aa     -2.43654        -1.03073         1.11420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68563855     iterations=    13 aa    -0.447283        -2.11556        0.875978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74548920     iterations=     6 aa     0.861476         1.32410        0.562102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88757915     iterations=    12 aa     -1.91236         2.21080         1.48010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10613313     iterations=     6 aa     0.607772        -1.81174        0.288262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14025442     iterations=     8 aa    -0.792225        -2.76022        0.276513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16670181     iterations=    16 aa     0.954630         1.58899         1.53160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17089669     iterations=    12 aa     0.392131       -0.171789       -0.136485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30491300     iterations=    12 aa      1.32016         2.17699        0.236801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31337645     iterations=    16 aa    -0.149292E-01    0.100666       -0.889357E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74262711     iterations=    12 aa     -1.30523       -0.146659         1.73218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10613313     iterations=     7 aa    -0.702560        -1.82322       -0.643356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25307955     iterations=    11 aa     -1.71558        -1.16839         1.12781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72809848     iterations=     9 aa      1.09736       -0.939830E-01    -1.86650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88757915     iterations=    10 aa      2.12017        0.631664       -0.307709    
guidesymopt> BEST orientation guidesym value     -21.21707957     for aa     -2.436539857        -1.030734822         1.114195370     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6140693     RMS=    0.5361365156E-02
guidesymcheck> mean and sd:         0.4107888005        0.3491261699 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4126474751        0.3365064122 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17243 E=    -120.922249102860     steps=  111 RMS= 0.63304E-02 Markov E=    -121.614069260780     t=     1057.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17244 E=    -121.787108399221     steps=   74 RMS= 0.78918E-02 Markov E=    -121.614069260780     t=     1057.5
guidesymopt> initial guidesym value for identity orientation=    -20.17592795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69152177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24207721     iterations=     9 aa      2.44586         1.00986        -1.75076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25025714     iterations=     6 aa      1.54749         1.08293        -1.24103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33440154     iterations=     8 aa    -0.364401E-01    0.116827       -0.288348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64275969     iterations=    14 aa    -0.347879        -2.21322        -1.03710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64275969     iterations=    16 aa     -1.03235        0.432041        0.814468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25025714     iterations=     8 aa      1.09860         1.40865       -0.826167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03593780     iterations=     9 aa      2.08621        0.414292         1.95480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25025714     iterations=     9 aa     0.710083        -1.32251        0.966855    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90107713     iterations=    14 aa     0.173989        -1.15544         2.03352    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90107713     iterations=    15 aa     0.666665        -1.19832         2.64088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07744324     iterations=    11 aa     0.606060         1.88481       -0.664686E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26497776     iterations=    13 aa     -1.83564       -0.934496         1.01182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00299650     iterations=    16 aa     0.480270E-01     1.54747        -1.40277    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90107713     iterations=    16 aa      2.27306       -0.287342E-01   -0.676861    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90107713     iterations=    13 aa      2.11951        -1.34223        -1.19199    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90107713     iterations=    11 aa      1.77778         1.27445        0.235823E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90107713     iterations=     9 aa    -0.309748         2.45016         1.13523    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27554942     iterations=    21 aa     -1.70197         1.54112        0.938066E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90107713     iterations=    13 aa    -0.843484         1.13176        -2.72813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90107713     iterations=    22 aa    -0.730578       -0.616239        0.183825    
guidesymopt> BEST orientation guidesym value     -21.27554942     for aa     -1.701971312         1.541123396        0.9380661589E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7871084     RMS=    0.7891756420E-02
guidesymcheck> mean and sd:         0.4148772998        0.3663290809 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7064511047        1.7064511047       -3.8245818594
guidesymcheck> mean and sd:         0.4068511458        0.3441429292 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17245 E=    -120.459838126540     steps=  124 RMS= 0.62085E-02 Markov E=    -121.787108399221     t=     1057.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17246 E=    -119.790110185481     steps=   95 RMS= 0.77034E-02 Markov E=    -121.787108399221     t=     1057.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17247 E=    -120.821087613351     steps=   70 RMS= 0.61447E-02 Markov E=    -121.787108399221     t=     1057.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17248 E=    -121.309912229201     steps=   54 RMS= 0.42727E-02 Markov E=    -121.787108399221     t=     1057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17249 E=    -120.630135940700     steps=   94 RMS= 0.74078E-02 Markov E=    -121.787108399221     t=     1057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17250 E=    -121.786313586921     steps=   73 RMS= 0.73978E-02 Markov E=    -121.787108399221     t=     1057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17251 E=    -121.109447781410     steps=   63 RMS= 0.74719E-02 Markov E=    -121.786313586921     t=     1057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17252 E=    -120.931036027118     steps=   83 RMS= 0.39642E-02 Markov E=    -121.786313586921     t=     1058.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17253 E=    -121.756074116714     steps=   51 RMS= 0.67970E-02 Markov E=    -121.786313586921     t=     1058.0
guidesymopt> initial guidesym value for identity orientation=    -20.15636401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71377295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12336768     iterations=    22 aa      2.89963        0.136373E-01   -0.735855    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87881579     iterations=    26 aa    -0.717938       -0.604535        0.211803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31684898     iterations=    13 aa     0.165617        0.106776        -2.45877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71377295     iterations=    10 aa      1.82915        -1.11215        0.699374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03033529     iterations=    14 aa      1.37699        -1.01854        0.831516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23246754     iterations=    15 aa     -2.97636        0.498964       -0.452492    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22959566     iterations=     9 aa    -0.758867       -0.948881        -2.58834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64197830     iterations=    18 aa    -0.607017        0.856933       -0.214049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87881579     iterations=    26 aa    -0.862410         1.01019        -2.60650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22923722     iterations=     7 aa      1.28613         1.28313         1.16568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71377295     iterations=    11 aa    -0.459690        0.975692       -0.121241E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71377295     iterations=     8 aa     0.526334         1.10228        -1.58931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22923722     iterations=    11 aa    -0.998343        -1.33069         1.47894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87881579     iterations=    11 aa     -1.60825         2.31718         1.42649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22923722     iterations=    10 aa    -0.622366        -1.71686         1.90406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64197830     iterations=     9 aa    -0.974811        0.451875        0.728180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69939814     iterations=    12 aa     -1.77573        -1.32219       -0.296336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03033529     iterations=     7 aa      1.45435       -0.937126        0.926436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31684898     iterations=     8 aa      2.66976        -1.44587        0.170951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78223613     iterations=     9 aa      1.21828       -0.463506        -1.78747    
guidesymopt> BEST orientation guidesym value     -21.22959566     for aa    -0.7588671531       -0.9488807323        -2.588335012     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7560741     RMS=    0.6796975567E-02
guidesymcheck> mean and sd:         0.4120370270        0.3576659086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5061180846        1.5061180846       -2.5267491940
guidesymcheck> mean and sd:         0.4242279378        0.3785046907 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.6242778621        2.4399444524       -3.7010247429
      46        1.6381045887        2.7639196857       -3.2014786844
guidesymcheck> suggest replacing atom       46 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17254 E=     -121.2000335968 steps=   63 RMS= 0.48720E-02                               t=     1058.1
guidesymcheck> suggest replacing atom       47 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17255 E=     -119.3554196632 steps=   39 RMS= 0.64783E-02                               t=     1058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17256 E=    -118.564346726104     steps=   99 RMS= 0.71802E-02 Markov E=    -121.756074116714     t=     1058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17257 E=    -120.776949528746     steps=   60 RMS= 0.73776E-02 Markov E=    -121.756074116714     t=     1058.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17258 E=    -120.669920833202     steps=   91 RMS= 0.64311E-02 Markov E=    -121.756074116714     t=     1058.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17259 E=    -120.725993613259     steps=  103 RMS= 0.76333E-02 Markov E=    -121.756074116714     t=     1058.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17260 E=    -120.123323043396     steps=  120 RMS= 0.70921E-02 Markov E=    -121.756074116714     t=     1058.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17261 E=    -120.779522480162     steps=   47 RMS= 0.79129E-02 Markov E=    -121.756074116714     t=     1058.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17262 E=    -119.756821341044     steps=  112 RMS= 0.65025E-02 Markov E=    -121.756074116714     t=     1058.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17263 E=    -121.105320367753     steps=   93 RMS= 0.73266E-02 Markov E=    -121.756074116714     t=     1058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17264 E=    -120.675951942238     steps=  118 RMS= 0.64890E-02 Markov E=    -121.756074116714     t=     1058.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17265 E=    -121.757253482661     steps=   55 RMS= 0.55302E-02 Markov E=    -121.756074116714     t=     1058.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17266 E=    -121.756741803637     steps=   57 RMS= 0.72967E-02 Markov E=    -121.757253482661     t=     1058.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17267 E=    -121.757256914668     steps=   47 RMS= 0.56815E-02 Markov E=    -121.756741803637     t=     1058.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17268 E=    -120.151004224051     steps=  108 RMS= 0.70030E-02 Markov E=    -121.757256914668     t=     1058.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17269 E=    -120.903569544528     steps=  197 RMS= 0.68101E-02 Markov E=    -121.757256914668     t=     1058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17270 E=    -121.756015023395     steps=   69 RMS= 0.78266E-02 Markov E=    -121.757256914668     t=     1058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17271 E=    -120.081976069209     steps=   69 RMS= 0.79483E-02 Markov E=    -121.756015023395     t=     1058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17272 E=    -121.121159933611     steps=   69 RMS= 0.53091E-02 Markov E=    -121.756015023395     t=     1059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17273 E=    -120.152236809927     steps=   75 RMS= 0.66974E-02 Markov E=    -121.756015023395     t=     1059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17274 E=    -121.756016658177     steps=   74 RMS= 0.79572E-02 Markov E=    -121.756015023395     t=     1059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17275 E=    -118.993066934082     steps=  114 RMS= 0.79779E-02 Markov E=    -121.756016658177     t=     1059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17276 E=    -120.799276455100     steps=   93 RMS= 0.74112E-02 Markov E=    -121.756016658177     t=     1059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17277 E=    -120.564956718318     steps=  114 RMS= 0.76745E-02 Markov E=    -121.756016658177     t=     1059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17278 E=    -119.990550515906     steps=   68 RMS= 0.76158E-02 Markov E=    -121.756016658177     t=     1059.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17279 E=    -121.756997073755     steps=   57 RMS= 0.63723E-02 Markov E=    -121.756016658177     t=     1059.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17280 E=    -121.532478805233     steps=   63 RMS= 0.60693E-02 Markov E=    -121.756997073755     t=     1059.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17281 E=    -119.240476646963     steps=  124 RMS= 0.60920E-02 Markov E=    -121.756997073755     t=     1059.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17282 E=    -120.715581777253     steps=   80 RMS= 0.72939E-02 Markov E=    -121.756997073755     t=     1059.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17283 E=    -121.756655033574     steps=   84 RMS= 0.74066E-02 Markov E=    -121.756997073755     t=     1059.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17284 E=    -121.757082423952     steps=   56 RMS= 0.48834E-02 Markov E=    -121.756655033574     t=     1059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17285 E=    -120.254240079375     steps=  104 RMS= 0.79647E-02 Markov E=    -121.757082423952     t=     1059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17286 E=    -121.754657856229     steps=   55 RMS= 0.79263E-02 Markov E=    -121.757082423952     t=     1059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17287 E=    -119.895323146907     steps=   92 RMS= 0.66441E-02 Markov E=    -121.754657856229     t=     1059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17288 E=    -120.006551093269     steps=   64 RMS= 0.65762E-02 Markov E=    -121.754657856229     t=     1059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17289 E=    -121.275376539084     steps=  124 RMS= 0.57683E-02 Markov E=    -121.754657856229     t=     1059.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17290 E=    -120.823655563743     steps=   59 RMS= 0.75647E-02 Markov E=    -121.754657856229     t=     1059.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17291 E=    -121.787139370811     steps=   58 RMS= 0.56007E-02 Markov E=    -121.754657856229     t=     1059.9
guidesymopt> initial guidesym value for identity orientation=    -20.20201229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64703203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26853474     iterations=     8 aa     0.639696       -0.565939        0.195558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09613274     iterations=     6 aa     -1.91379       -0.354898E-01    -1.85477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14310490     iterations=    16 aa     -1.33522       -0.603987        0.599844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14310490     iterations=    14 aa     0.808647         1.82496         1.55293    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26853474     iterations=    19 aa     -2.26380        -1.59086         1.24608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64703203     iterations=     9 aa      1.82363        -1.04905        0.728668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68327276     iterations=    12 aa    -0.833092        0.989812         2.44271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64703203     iterations=     8 aa      2.32569        0.564688E-02     1.30413    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26853474     iterations=    10 aa     0.377994       -0.776997       -0.543199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75933839     iterations=    10 aa      1.20478       -0.163549        -1.39345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24215008     iterations=     8 aa      1.52744        0.318010         2.30220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92877743     iterations=    10 aa      2.25298       -0.714838       -0.954716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61143419     iterations=    10 aa     0.179470        -2.12410       -0.770583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61143419     iterations=    15 aa      2.00963         1.78594         1.65276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75933839     iterations=    12 aa     -1.53540        -1.33923        0.843838E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92877743     iterations=    19 aa     -1.03721        0.354356        -1.65960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10271643     iterations=    15 aa     -1.28846       -0.985842         1.46576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61143419     iterations=    12 aa      1.03922         1.14447        -2.49615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92877743     iterations=    17 aa     0.192701        -1.17578         2.09044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26617331     iterations=    21 aa     0.790753         1.54981       -0.529867    
guidesymopt> BEST orientation guidesym value     -21.26853474     for aa     -2.263799126        -1.590862096         1.246080473     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7871394     RMS=    0.5600686102E-02
guidesymcheck> mean and sd:         0.4140789513        0.3725284007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7565158399        1.7565158399       -3.8236010073
guidesymcheck> mean and sd:         0.4039931085        0.3391811138 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17292 E=    -121.845373278781     steps=  110 RMS= 0.44405E-02 Markov E=    -121.787139370811     t=     1060.0
guidesymopt> initial guidesym value for identity orientation=    -20.12200097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20033622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55885930     iterations=     9 aa    -0.648796         1.02423        -3.10880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15805769     iterations=    11 aa     0.364387E-01    0.344182E-01    -1.12922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71878096     iterations=    17 aa      2.01566        -1.61341        -1.25129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47135500     iterations=    15 aa     0.139940        -2.29398        0.744879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49896185     iterations=    11 aa      1.15670       -0.601591        -2.11054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49896185     iterations=    17 aa     -1.75115        -1.16688       -0.144574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15868194     iterations=    13 aa    -0.201323        -1.40938       -0.918239E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43595351     iterations=     9 aa    -0.425920        -2.11268       -0.827218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49896185     iterations=     7 aa     -2.20350       -0.866356E-01   -0.783295    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55885930     iterations=    13 aa    -0.132933       -0.797374         1.39950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43595351     iterations=    11 aa     -1.09542        -1.99869        -1.15682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55885930     iterations=    20 aa      2.22572        0.941457       -0.249316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76180938     iterations=     5 aa     0.872279       -0.923094         1.20270    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55885930     iterations=    10 aa    -0.823209        0.367411        -2.05985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47135500     iterations=    18 aa      1.07764        0.593137E-01    -1.63742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47135500     iterations=     8 aa    -0.230046        -2.24117        0.574399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15868194     iterations=     8 aa     0.363433        -1.40036        0.559864    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20033622     iterations=    11 aa     0.403175         2.45307       -0.933144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18484945     iterations=    13 aa     -1.00933         2.76390       -0.242111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47135500     iterations=     6 aa     -2.45405        0.512556        -1.17933    
guidesymopt> BEST orientation guidesym value     -21.20033622     for aa    -0.5323483087         2.289703664       -0.5781373118     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8453733     RMS=    0.4440541117E-02
guidesymcheck> mean and sd:         0.3794044719        0.3420615915 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6375243456        1.6375243456       -3.8034368025
guidesymcheck> mean and sd:         0.3574985306        0.2784659845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17293 E=    -120.962677462275     steps=   72 RMS= 0.66569E-02 Markov E=    -121.845373278781     t=     1060.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17294 E=    -120.703471303280     steps=  112 RMS= 0.65264E-02 Markov E=    -121.845373278781     t=     1060.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17295 E=    -120.808026242594     steps=   72 RMS= 0.66643E-02 Markov E=    -121.845373278781     t=     1060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17296 E=    -121.844853399472     steps=   60 RMS= 0.72366E-02 Markov E=    -121.845373278781     t=     1060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17297 E=    -121.844894989857     steps=   81 RMS= 0.61085E-02 Markov E=    -121.844853399472     t=     1060.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17298 E=    -121.514297548360     steps=   99 RMS= 0.68566E-02 Markov E=    -121.844894989857     t=     1060.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17299 E=    -119.622164923340     steps=   92 RMS= 0.77346E-02 Markov E=    -121.844894989857     t=     1060.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17300 E=    -120.027318702485     steps=   63 RMS= 0.66994E-02 Markov E=    -121.844894989857     t=     1060.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17301 E=    -121.869749843128     steps=   63 RMS= 0.58333E-02 Markov E=    -121.844894989857     t=     1060.4
guidesymopt> initial guidesym value for identity orientation=    -20.01126155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04969881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10601669     iterations=     8 aa      1.73600       -0.902887E-01    0.229197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04438121     iterations=    14 aa    -0.549720         1.85964        0.759008    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39576586     iterations=     9 aa     0.803625        -1.89937       -0.149287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11621641     iterations=    11 aa    -0.605533         1.19270         1.36433    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25502781     iterations=    14 aa     0.285487       -0.781016       -0.837318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39576586     iterations=    16 aa    -0.642922        0.873608        0.204312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04565976     iterations=     9 aa     -1.41870        0.773887       -0.912004    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25502781     iterations=    15 aa     0.730091       -0.369163        0.583129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39576586     iterations=    10 aa    -0.514508        0.952590       -0.463509E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39576586     iterations=    13 aa    -0.657551        -2.11948       -0.977018    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25502781     iterations=    16 aa     -1.03151         2.12366       -0.337294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55587757     iterations=    17 aa     0.427704        -3.28832        -1.15427    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25502781     iterations=     8 aa     -1.92119         1.33919        0.166945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55587757     iterations=    10 aa      2.48673       -0.337651       -0.707641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58520943     iterations=    11 aa     0.109449E-01    -1.09115         1.80728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55587757     iterations=    10 aa     0.965723         2.23661        0.482045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97151089     iterations=     7 aa    -0.108495        0.205195        0.240287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56068392     iterations=    15 aa     -1.08264         3.23591        -1.39730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39145459     iterations=    11 aa     0.324363         1.20998         1.07633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56068392     iterations=     8 aa    -0.701835        0.981683         2.23647    
guidesymopt> BEST orientation guidesym value     -21.25502781     for aa     -1.921191264         1.339189677        0.1669445642     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8697498     RMS=    0.5833298726E-02
guidesymcheck> mean and sd:         0.3723536807        0.3436979672 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4743943373        1.4743943373       -3.5316403454
guidesymcheck> mean and sd:         0.3737745169        0.3286298216 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17302 E=    -121.869535694953     steps=  118 RMS= 0.57831E-02 Markov E=    -121.869749843128     t=     1060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17303 E=    -121.868621997556     steps=   62 RMS= 0.69120E-02 Markov E=    -121.869535694953     t=     1060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17304 E=    -121.117079881497     steps=   67 RMS= 0.67041E-02 Markov E=    -121.868621997556     t=     1060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17305 E=    -119.740486698986     steps=  166 RMS= 0.78540E-02 Markov E=    -121.868621997556     t=     1060.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17306 E=    -121.213192556261     steps=  117 RMS= 0.79597E-02 Markov E=    -121.868621997556     t=     1060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17307 E=    -121.651631998342     steps=  102 RMS= 0.75517E-02 Markov E=    -121.868621997556     t=     1060.9
guidesymopt> initial guidesym value for identity orientation=    -19.93059312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37136700    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04630452     iterations=     6 aa     -1.43127        0.209414         1.79306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96910730     iterations=    28 aa     -1.14067        -2.90014       -0.549536E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08656087     iterations=     8 aa    -0.422773        -1.97871        -2.57585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05880277     iterations=    11 aa     -2.27428       -0.643564E-01    -1.50475    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95073511     iterations=    10 aa     -2.32117        0.517650        0.542147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08656087     iterations=    10 aa     0.733620         1.50574         2.02598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59975908     iterations=     8 aa     0.240206        -1.21958        -2.14119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39599144     iterations=    14 aa     -1.81075        -1.27908       -0.366578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20034478     iterations=    10 aa    -0.288418E-01     1.15271        -1.24616    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95073511     iterations=    20 aa     0.954440        0.413640         2.18251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08656087     iterations=    20 aa     -1.22091         1.52544        -1.06500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80766791     iterations=    15 aa    -0.479826         2.00761        -2.14405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12351219     iterations=     9 aa     0.411921         1.14134        -1.56030    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05880277     iterations=    14 aa    -0.850740        -1.71402       -0.169358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39599144     iterations=    11 aa    -0.576530         1.02066         2.07610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96910730     iterations=    15 aa    -0.389759        -3.08412       -0.436602E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21604905     iterations=    13 aa     0.868886         1.04321        -2.69149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08656087     iterations=    13 aa     -1.81287        0.843742E-01    0.111973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20034478     iterations=    22 aa      1.70661        0.817159        -3.07491    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95073511     iterations=    14 aa     0.939142        0.607687         2.47698    
guidesymopt> BEST orientation guidesym value     -20.95073511     for aa     0.9544400968        0.4136401656         2.182507958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6516320     RMS=    0.7551733713E-02
guidesymcheck> mean and sd:         0.3870140887        0.3217645843 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3795891913        0.3105985470 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3363864397        2.4445586540       -3.8050354075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17308 E=    -120.394200362098     steps=   76 RMS= 0.72049E-02 Markov E=    -121.651631998342     t=     1060.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17309 E=    -121.702974954217     steps=   59 RMS= 0.55371E-02 Markov E=    -121.651631998342     t=     1061.0
guidesymopt> initial guidesym value for identity orientation=    -19.91367957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44241206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44241206     iterations=    12 aa     0.733863        0.601266       -0.419650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44241206     iterations=     9 aa      1.13608       -0.289824        -2.11612    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74810203     iterations=    14 aa     -1.38040       -0.330447        -1.81524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96372853     iterations=    15 aa     -2.46681         2.02559       -0.215238E-03
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52038404     iterations=    13 aa      2.08916        -1.44705        -1.14106    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92647183     iterations=    15 aa     0.867993       -0.172632         1.05224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96372853     iterations=    10 aa     -2.41876        -2.01778       -0.778807E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18971781     iterations=    10 aa      2.36166        0.969044         1.13537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20943280     iterations=    15 aa      2.14754        0.863370E-01   -0.768512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96372853     iterations=     7 aa    -0.920867E-01     3.17282        0.600728E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52038404     iterations=    11 aa    -0.511745       -0.789287        0.824396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52038404     iterations=    18 aa    -0.906478        0.744656        -2.26199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02458250     iterations=     8 aa      1.04661         1.30827         1.61233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80904273     iterations=    10 aa      1.68454       -0.605939         2.05961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18971781     iterations=    16 aa     0.209459         1.03870        -1.83585    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92647183     iterations=     7 aa     0.122081         2.46238       -0.838228    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06556153     iterations=    12 aa    -0.959998         1.38425         2.41788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44241206     iterations=    13 aa     -1.57772        -1.54023       -0.156470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44241206     iterations=    17 aa     0.832173E-01    0.987744         1.05718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52038404     iterations=    17 aa    -0.720454         2.52459         1.23955    
guidesymopt> BEST orientation guidesym value     -20.92647183     for aa     0.8679926467       -0.1726315128         1.052236801     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7029750     RMS=    0.5537099918E-02
guidesymcheck> mean and sd:         0.3904451851        0.3177146757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3913600350        0.3242225869 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17310 E=    -120.731004862024     steps=   65 RMS= 0.62721E-02 Markov E=    -121.702974954217     t=     1061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17311 E=    -121.108903971166     steps=   78 RMS= 0.55952E-02 Markov E=    -121.702974954217     t=     1061.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17312 E=    -121.711032336733     steps=   53 RMS= 0.76830E-02 Markov E=    -121.702974954217     t=     1061.1
guidesymopt> initial guidesym value for identity orientation=    -19.84934805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45965604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19693469     iterations=    13 aa    -0.374316         1.00957       -0.553490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.50915393     iterations=     9 aa     -1.06973       -0.116051        0.432975    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45965604     iterations=    13 aa     -2.44271        0.458721        -1.11047    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45965604     iterations=    18 aa     -1.94739        -1.11003       -0.425519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86940909     iterations=    11 aa     -1.58314        -1.19832       -0.726886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36453329     iterations=    11 aa    -0.826596        0.412923        -2.04060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48428854     iterations=     9 aa     -2.42606        -1.12264        -1.01878    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46041469     iterations=    16 aa      2.02228        -1.61580        -1.19139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19693469     iterations=    12 aa      1.66859         2.53014         1.68455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72673964     iterations=     9 aa     -1.01780         1.18704        -1.03134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19693469     iterations=    10 aa    -0.403233        0.995254       -0.499615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36453329     iterations=     8 aa    -0.151921         2.59469        0.880210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99417401     iterations=    12 aa      1.61742        0.738968        -2.45135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19693469     iterations=    14 aa    -0.441627        0.975072       -0.426856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77405040     iterations=    11 aa     0.157230       -0.240971        -1.34189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19177815     iterations=    19 aa    -0.988404         1.05608        -2.85158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09971869     iterations=     8 aa      1.34196       -0.427724        -1.77700    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90072032     iterations=     7 aa     0.748194       -0.401188        0.496132    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17992446     iterations=    11 aa     -1.06498       -0.560251         2.28958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09971869     iterations=     8 aa     -1.98598         1.31204        -1.56508    
guidesymopt> BEST orientation guidesym value     -20.90072032     for aa     0.7481944633       -0.4011878809        0.4961324281     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7110323     RMS=    0.7683048118E-02
guidesymcheck> mean and sd:         0.3815377228        0.2944084698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3818422664        0.2991921235 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17313 E=    -121.180210026471     steps=  127 RMS= 0.72010E-02 Markov E=    -121.711032336733     t=     1061.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17314 E=    -120.170743802756     steps=   74 RMS= 0.76230E-02 Markov E=    -121.711032336733     t=     1061.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17315 E=    -119.723506913248     steps=   87 RMS= 0.53062E-02 Markov E=    -121.711032336733     t=     1061.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17316 E=    -120.353515663170     steps=   71 RMS= 0.74279E-02 Markov E=    -121.711032336733     t=     1061.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17317 E=    -119.495918144905     steps=   85 RMS= 0.59647E-02 Markov E=    -121.711032336733     t=     1061.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17318 E=    -121.100971789280     steps=  120 RMS= 0.78809E-02 Markov E=    -121.711032336733     t=     1061.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17319 E=    -121.712727539984     steps=   79 RMS= 0.41625E-02 Markov E=    -121.711032336733     t=     1061.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17320 E=    -120.081823876866     steps=   77 RMS= 0.68208E-02 Markov E=    -121.712727539984     t=     1061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17321 E=    -121.434162731100     steps=  121 RMS= 0.66112E-02 Markov E=    -121.712727539984     t=     1061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17322 E=    -119.110974750821     steps=  105 RMS= 0.54417E-02 Markov E=    -121.712727539984     t=     1061.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17323 E=    -121.160768727554     steps=  118 RMS= 0.66085E-02 Markov E=    -121.712727539984     t=     1061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17324 E=    -120.923320248179     steps=   74 RMS= 0.67198E-02 Markov E=    -121.712727539984     t=     1061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17325 E=    -121.709972857527     steps=   79 RMS= 0.76877E-02 Markov E=    -121.712727539984     t=     1061.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17326 E=    -120.791988824214     steps=   97 RMS= 0.64961E-02 Markov E=    -121.709972857527     t=     1061.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17327 E=    -121.652259623167     steps=   96 RMS= 0.41245E-02 Markov E=    -121.709972857527     t=     1062.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17328 E=    -121.168800741764     steps=  141 RMS= 0.69327E-02 Markov E=    -121.709972857527     t=     1062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17329 E=    -121.110738049291     steps=   68 RMS= 0.63168E-02 Markov E=    -121.709972857527     t=     1062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17330 E=    -120.970075471902     steps=   69 RMS= 0.63210E-02 Markov E=    -121.709972857527     t=     1062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17331 E=    -121.243437494747     steps=  106 RMS= 0.60787E-02 Markov E=    -121.709972857527     t=     1062.2
guidesymopt> initial guidesym value for identity orientation=    -20.14996442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72038973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01283986     iterations=     8 aa      1.57334        0.273918        0.134649E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72038973     iterations=    10 aa    -0.613228         1.03193         2.20284    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97368099     iterations=     9 aa    -0.258012       -0.947273        -1.90124    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97368099     iterations=    15 aa     0.953966        0.140909         1.80288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33399441     iterations=    11 aa     -1.15469        0.135305         1.54643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99589120     iterations=    11 aa     -1.03614        -2.13723        0.822114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96015110     iterations=    14 aa      1.45234        0.703779        -2.07310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53392169     iterations=    18 aa      2.30955       -0.121065       -0.658861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17364505     iterations=    17 aa    -0.341753E-01   -0.129036E-01     1.89096    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25337455     iterations=     9 aa     -1.60707        0.420141       -0.318497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94351362     iterations=    20 aa    -0.253412        0.103765        0.954761    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97368099     iterations=    14 aa    -0.718761       -0.914942        -2.61591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33399441     iterations=    22 aa      2.29320         1.41459         1.53273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17364505     iterations=    15 aa    -0.239164E-01    0.203477E-01   -0.240792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72038973     iterations=    11 aa     0.445458        0.838477        0.349936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17364505     iterations=     8 aa    -0.173130E-01    0.272264E-01   -0.839649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72038973     iterations=    11 aa     0.646873        0.688909       -0.141047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53392169     iterations=    13 aa    -0.978411        0.420652        -1.78582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95264423     iterations=    10 aa     -1.79959         1.07338         1.80068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25337455     iterations=    13 aa    -0.340031         2.09689        -1.91772    
guidesymopt> BEST orientation guidesym value     -20.97368099     for aa    -0.7187610630       -0.9149416185        -2.615906545     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2434375     RMS=    0.6078720413E-02
guidesymcheck> mean and sd:         0.4168824953        0.3227910937 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4068031548        0.3237803735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17332 E=    -121.062434150359     steps=   64 RMS= 0.66696E-02 Markov E=    -121.243437494747     t=     1062.3
guidesymopt> initial guidesym value for identity orientation=    -20.39184577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84814655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42724956     iterations=    10 aa      1.93916        -2.43310       -0.412452E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20711390     iterations=    11 aa      2.02875        0.248830        -1.73633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60905321     iterations=    18 aa    -0.919678       -0.715349E-01   -0.904253    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84814655     iterations=    14 aa      2.71984        -1.32005         1.48684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60905321     iterations=    12 aa    -0.523086       -0.745774        0.738136    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16791109     iterations=     6 aa    -0.420402       -0.962334        -2.13426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11343889     iterations=    12 aa      1.63426       -0.140532       -0.346801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22741600     iterations=    10 aa    -0.255888        -1.16188        0.790867E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60905321     iterations=    16 aa    -0.268220E-01    -1.03843         1.81450    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42724956     iterations=     7 aa      2.56059         1.77000        0.437853E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98204755     iterations=    11 aa    -0.581202        -1.45768        -1.26376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62218515     iterations=     7 aa      1.23863        0.900899        -2.66623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84814655     iterations=     9 aa     0.158285        0.972161         1.00307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84814655     iterations=    10 aa     -2.19893       -0.609887       -0.649852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60905321     iterations=    12 aa    -0.382562E-01    -1.03432         1.79436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14119535     iterations=    11 aa    -0.717675         2.26992        0.205619    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16791109     iterations=    12 aa     0.212994       -0.851611       -0.925642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84814655     iterations=    10 aa     -2.20596       -0.592627       -0.658254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10608422     iterations=    13 aa     -1.58348         1.47026        -1.19801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62218515     iterations=    13 aa    -0.459428        0.938747       -0.245431    
guidesymopt> BEST orientation guidesym value     -21.16791109     for aa     0.2129941350       -0.8516107915       -0.9256422078     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0624342     RMS=    0.6669592171E-02
guidesymcheck> mean and sd:         0.4266406874        0.3416572511 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4073905246        0.3453687122 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17333 E=    -121.383138595531     steps=   58 RMS= 0.57230E-02 Markov E=    -121.062434150359     t=     1062.4
guidesymopt> initial guidesym value for identity orientation=    -20.45501435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81379657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66030992     iterations=    14 aa      2.25296        0.896155E-01   -0.538976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14405651     iterations=     8 aa     -1.14919       -0.484870       -0.577916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12020031     iterations=     9 aa    -0.472104         2.22100        -1.08584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66030992     iterations=    12 aa      2.28002       -0.274994       -0.706008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12020031     iterations=    13 aa     0.762472         2.47062        -1.53067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51764672     iterations=     9 aa     -1.64696        -2.72174       -0.567734E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66030992     iterations=    17 aa    -0.165879         2.48314         1.13282    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81379657     iterations=    14 aa     -1.27780        -1.80274        0.983060E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08336636     iterations=    13 aa     0.959102        0.200022E-01     1.56530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99870994     iterations=     8 aa     -1.32710        0.453623       -0.777750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51764672     iterations=     6 aa      2.52601        -1.81154       -0.665688E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66030992     iterations=    10 aa      1.85890        -1.82718        -1.27941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51764672     iterations=    16 aa    -0.547979E-01    0.316055E-02   -0.715480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40549532     iterations=    10 aa    -0.932369        0.866579        0.764478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81379657     iterations=    12 aa     -2.14425       -0.749144       -0.578378    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08336636     iterations=    13 aa     0.665374       -0.542528        0.252875    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08336636     iterations=     7 aa     0.667767       -0.539828        0.260749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11037552     iterations=    17 aa      1.30335        0.719583        -1.02783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43514962     iterations=    14 aa    -0.859523        0.530607        0.301666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14405651     iterations=    10 aa     -1.21301         2.06676         1.65332    
guidesymopt> BEST orientation guidesym value     -21.08336636     for aa     0.6653735474       -0.5425283604        0.2528749578     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3831386     RMS=    0.5722976911E-02
guidesymcheck> mean and sd:         0.3959228855        0.3086340059 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3888759957        0.3136701358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4091311604        1.8180827518       -3.4839688630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17334 E=    -121.261156694792     steps=   96 RMS= 0.74644E-02 Markov E=    -121.383138595531     t=     1062.4
guidesymopt> initial guidesym value for identity orientation=    -20.31597890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70409898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41484789     iterations=    10 aa    -0.130775E-02   -0.861306E-01     2.90539    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70409898     iterations=    15 aa     -2.39439       -0.137745       -0.889107    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70409898     iterations=    11 aa      1.11669       -0.599307        -2.55221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09386775     iterations=    14 aa     -1.64400        0.387820         2.00401    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08968780     iterations=    19 aa     0.432774       -0.746923       -0.465643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34467234     iterations=    10 aa    -0.149024         1.10520       -0.863463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88930125     iterations=    11 aa      1.12173         2.24853       -0.167837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07130099     iterations=    11 aa     0.293594        -1.21433        -1.66599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41484789     iterations=    11 aa     -2.44295         2.03889        0.670671E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61256633     iterations=    14 aa    -0.988807       -0.191845E-01   -0.953353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61256633     iterations=    11 aa      2.20808       -0.932775       -0.990706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70409898     iterations=    10 aa     0.945125        0.246385        -1.22285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09130847     iterations=     9 aa     0.300966        0.310605       -0.193694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70409898     iterations=     6 aa      1.10519       -0.306336        -2.16925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11752040     iterations=     9 aa    -0.485364         1.18222        -1.73622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41484789     iterations=    18 aa     -2.74651        -1.63194       -0.395385E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09386775     iterations=    11 aa      1.27617        0.931817        -1.71576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95282635     iterations=     8 aa     0.462961        0.138845E-01    0.566797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14715910     iterations=    12 aa     0.873977         1.18643        -1.73554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07130099     iterations=     8 aa      1.06867        0.646827         1.66536    
guidesymopt> BEST orientation guidesym value     -21.08968780     for aa     0.4327738398       -0.7469228276       -0.4656431607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2611567     RMS=    0.7464442305E-02
guidesymcheck> mean and sd:         0.3868309809        0.2996862047 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3955492199        0.3254953376 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.3876602198        2.4023175641       -3.1001849148
      24        1.3991015513        1.9895547183       -3.4859319981
guidesymcheck> suggest replacing atom       24 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17335 E=     -120.9594394980 steps=   56 RMS= 0.62237E-02                               t=     1062.5
guidesymcheck> suggest replacing atom       64 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17336 E=     -119.7778865533 steps=   45 RMS= 0.75287E-02                               t=     1062.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17337 E=    -120.586329300490     steps=  152 RMS= 0.73577E-02 Markov E=    -121.261156694792     t=     1062.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17338 E=    -120.143025251402     steps=  110 RMS= 0.67085E-02 Markov E=    -121.261156694792     t=     1062.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17339 E=    -120.993223437167     steps=  104 RMS= 0.50764E-02 Markov E=    -121.261156694792     t=     1062.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17340 E=    -119.756991380366     steps=  157 RMS= 0.66865E-02 Markov E=    -121.261156694792     t=     1062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17341 E=    -120.143840327800     steps=   87 RMS= 0.74462E-02 Markov E=    -121.261156694792     t=     1062.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17342 E=    -121.383441813057     steps=   56 RMS= 0.48448E-02 Markov E=    -121.261156694792     t=     1062.9
guidesymopt> initial guidesym value for identity orientation=    -20.43777705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80770304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50105895     iterations=    15 aa     -3.18170       -0.282566        0.160933E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16658995     iterations=     8 aa      2.00317        0.756613        0.673112    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80770304     iterations=    13 aa     -2.36930         1.10097        -1.26929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46307711     iterations=    11 aa      2.17565         1.23255         1.29627    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80770304     iterations=    10 aa     0.232416        0.935807        0.845883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09824459     iterations=     5 aa     0.760476        -1.74620         1.22160    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80770304     iterations=     9 aa     0.879033        0.393421       -0.830198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11305003     iterations=    10 aa     0.257387         2.43043        -1.39620    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07004289     iterations=     8 aa     0.274113       -0.837881       -0.827477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24704982     iterations=     6 aa    -0.305492        0.456732         2.49170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80770304     iterations=    13 aa      2.69845        -1.34243         1.47437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11363612     iterations=    14 aa    -0.367495        0.234160        -2.29905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65597455     iterations=     9 aa    -0.858946       -0.380016       -0.211422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49900211     iterations=     8 aa    -0.121489         1.06341       -0.895260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17954745     iterations=    11 aa     -1.79233        -1.05151        -1.77506    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35372254     iterations=     6 aa     -1.51969        -1.00324        0.919426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50105895     iterations=    10 aa      2.72099        -1.49134       -0.584583E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96709919     iterations=    10 aa     0.459379       -0.609620         1.83031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38566022     iterations=     6 aa     -1.18794        0.611179         1.23544    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07004289     iterations=    11 aa     -2.09141        0.996554        0.379825    
guidesymopt> BEST orientation guidesym value     -21.07004289     for aa     0.2741127703       -0.8378813546       -0.8274772278     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3834418     RMS=    0.4844803709E-02
guidesymcheck> mean and sd:         0.3934895469        0.2995364166 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3900881601        0.3105453346 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3500667713        1.7829163237       -3.4853958865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17343 E=    -121.383475901798     steps=   55 RMS= 0.47981E-02 Markov E=    -121.383441813057     t=     1063.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17344 E=    -120.671637866598     steps=   86 RMS= 0.74908E-02 Markov E=    -121.383475901798     t=     1063.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17345 E=    -120.620213646072     steps=   79 RMS= 0.79905E-02 Markov E=    -121.383475901798     t=     1063.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17346 E=    -121.398668765133     steps=   69 RMS= 0.50761E-02 Markov E=    -121.383475901798     t=     1063.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.21437481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89168937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20711866     iterations=    10 aa     -2.89126        0.677759        0.155040E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82507094     iterations=     5 aa      1.14002         1.85480         1.69002    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89168937     iterations=    15 aa     -2.33863         1.11489        -1.32432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20615201     iterations=    15 aa     -1.66592        0.122173E-01    0.468932E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89168937     iterations=    15 aa     0.989866        0.277479        -1.10341    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93103047     iterations=    10 aa      1.32860         2.31705        -1.09846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40732211     iterations=    11 aa    -0.147342        -1.93445       -0.615809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87790859     iterations=    10 aa      1.66785        0.422851         1.07215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89168937     iterations=    18 aa     0.443198        0.872683        0.414798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50395193     iterations=     9 aa     -1.05590       -0.935135         2.83806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02246301     iterations=     9 aa     0.412313        0.430046        -2.14718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00872680     iterations=    13 aa     -1.13136         1.37719        -1.61839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50395193     iterations=    20 aa      2.42447        0.706132         1.14269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98268662     iterations=     8 aa    -0.927189E-01   -0.313194         1.64188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57050347     iterations=    21 aa    -0.120707        -1.03734         1.62961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27392962     iterations=    12 aa      2.95778        0.926504        0.678424E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93103047     iterations=     6 aa    -0.109340         2.42192       -0.662575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00872680     iterations=    14 aa     0.841157         1.60609         1.37911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17721801     iterations=     9 aa     -1.78701        0.956839E-01     2.30002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89168937     iterations=     9 aa     0.522866        -2.30885        0.992378    
guidesymopt> BEST orientation guidesym value     -20.93103047     for aa      1.328603144         2.317052808        -1.098463266     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3986688     RMS=    0.5076110785E-02
guidesymcheck> mean and sd:         0.4113439312        0.3276701461 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4481475727        0.3797417722 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7101314271        3.0627858830       -2.8358190304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17347 E=    -121.398130565146     steps=   60 RMS= 0.61930E-02 Markov E=    -121.398668765133     t=     1063.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17348 E=    -121.377672432238     steps=   82 RMS= 0.76974E-02 Markov E=    -121.398130565146     t=     1063.2
guidesymopt> initial guidesym value for identity orientation=    -20.22882128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86742687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54779331     iterations=    14 aa     0.458726        -1.17793         2.47549    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07371009     iterations=    12 aa      1.84228         2.09156        -1.21910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86742687     iterations=    10 aa      1.16759       -0.563716        -2.39681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07371009     iterations=    18 aa     0.527761       -0.641168       -0.687219E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50478205     iterations=    13 aa    -0.513556       -0.640100        0.634315    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03702321     iterations=     6 aa     -2.13670        0.772667         2.00357    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07371009     iterations=    10 aa      2.75363         1.38272        -1.31249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29597776     iterations=    10 aa     -2.36704         2.14948        0.571940E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94354760     iterations=     9 aa     -1.23729        0.858560        0.482256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13758353     iterations=     9 aa      1.71577        -1.09406         1.17036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51220161     iterations=    11 aa    -0.481866        -2.17060       -0.940775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00490611     iterations=    15 aa    -0.577222        -1.57560         1.75029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22754652     iterations=    11 aa     0.917251         1.45981         1.65640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42673813     iterations=    10 aa    -0.153966         1.25079       -0.427861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04027586     iterations=     8 aa    -0.430245         1.94641        0.649564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03702321     iterations=    10 aa     -1.62368       -0.462849        -1.63640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54779331     iterations=    19 aa    -0.287408       -0.962193         1.30329    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07371009     iterations=    10 aa    -0.141728       -0.929816        -1.63989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86742687     iterations=    11 aa    -0.779693         1.03361         2.39163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78256610     iterations=     9 aa     0.928712        -2.39409       -0.588352    
guidesymopt> BEST orientation guidesym value     -21.07371009     for aa      2.753627569         1.382715534        -1.312490389     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3776724     RMS=    0.7697430432E-02
guidesymcheck> mean and sd:         0.3804851282        0.2957331368 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4058733645        0.3208723341 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17349 E=    -120.919243360039     steps=   89 RMS= 0.71889E-02 Markov E=    -121.377672432238     t=     1063.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17350 E=    -119.348346458775     steps=   93 RMS= 0.59930E-02 Markov E=    -121.377672432238     t=     1063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17351 E=    -119.207546227298     steps=  113 RMS= 0.62562E-02 Markov E=    -121.377672432238     t=     1063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17352 E=    -121.002536324924     steps=  129 RMS= 0.56446E-02 Markov E=    -121.377672432238     t=     1063.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17353 E=    -121.398474146835     steps=   84 RMS= 0.63074E-02 Markov E=    -121.377672432238     t=     1063.6
guidesymopt> initial guidesym value for identity orientation=    -20.22067102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89235570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99342364     iterations=    14 aa      1.33488         2.14809       -0.157336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34133916     iterations=    11 aa     -1.10364       -0.129642         2.16155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15211366     iterations=    20 aa     -1.77234        -2.52609        0.244305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59309947     iterations=    16 aa    -0.931192       -0.142439       -0.642994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15211366     iterations=     9 aa     0.138568       -0.922225E-01   -0.518238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59309947     iterations=    13 aa    -0.936405        0.599781        -1.95644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97238838     iterations=     8 aa     -1.85200       -0.720409        0.204989    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89235570     iterations=    11 aa     0.380821        0.904812        0.531702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91516048     iterations=    12 aa     -1.78395        0.729357       -0.262679E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06324932     iterations=    20 aa      1.14712         1.59052       -0.450971    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89235570     iterations=    11 aa     0.969948        0.314577        -1.04503    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05086170     iterations=    13 aa     0.541711         2.45481       -0.893560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13038265     iterations=    13 aa      1.19253        -1.50898        0.748029    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05086170     iterations=     9 aa     -2.37265        -1.35904         1.17190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88473961     iterations=     6 aa     -1.49859       -0.920529         1.56296    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05086170     iterations=    11 aa     0.935413        0.338879E-01     1.64367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89235570     iterations=    14 aa     0.891593        0.444423       -0.773421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23168341     iterations=    20 aa     -1.66781        0.166298       -0.882097E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59309947     iterations=    16 aa    -0.937039       -0.119773       -0.688566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03269761     iterations=    10 aa    -0.662170        -1.28518       -0.338845    
guidesymopt> BEST orientation guidesym value     -21.05086170     for aa     0.5417110059         2.454812096       -0.8935599709     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3984741     RMS=    0.6307444448E-02
guidesymcheck> mean and sd:         0.3846000288        0.2960746174 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4091722965        0.3178342734 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17354 E=    -121.379089907762     steps=   74 RMS= 0.72342E-02 Markov E=    -121.398474146835     t=     1063.6
guidesymopt> initial guidesym value for identity orientation=    -20.20230799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86485990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52079207     iterations=    15 aa      1.17643        -2.73482        -1.45836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52079207     iterations=    17 aa     0.545698         2.27340        0.781801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59388008     iterations=    10 aa      2.04949       -0.738059        0.764324    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86485990     iterations=    12 aa     0.987583        0.284274        -1.10454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52079207     iterations=    19 aa      2.13123        0.672855       -0.325148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97177865     iterations=    10 aa      1.61537        0.648779        0.375788    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94631014     iterations=    10 aa     -1.96106         1.26685        0.275435    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94631014     iterations=    11 aa    -0.249313         2.38920       -0.608850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51646825     iterations=    17 aa    -0.855105        0.327525        -1.75586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18150010     iterations=    11 aa     -1.56551        0.633816       -0.516098    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81375010     iterations=     9 aa     0.649542        -1.03830        -1.50345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96858471     iterations=     8 aa    -0.271823        0.308030        -2.58786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86485990     iterations=     7 aa     0.832360        -2.27751         1.10172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52079207     iterations=     9 aa     -2.44369         1.88504         1.46655    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94631014     iterations=    16 aa    -0.533781       -0.923478        -2.31725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52079207     iterations=    26 aa    -0.994075        0.806301E-01    -1.25960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86485990     iterations=    18 aa     -2.38200        0.859871        -1.25843    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94631014     iterations=    11 aa     -1.26478         1.94874       -0.149385    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94631014     iterations=    19 aa     0.962156        0.712999         2.73354    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94631014     iterations=    10 aa     0.976581        0.291793         2.11943    
guidesymopt> BEST orientation guidesym value     -20.94631014     for aa     0.9765808555        0.2917934489         2.119434501     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3790899     RMS=    0.7234223876E-02
guidesymcheck> mean and sd:         0.4454375023        0.3870141887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7291534787        1.7291534787       -2.7678619704
guidesymcheck> mean and sd:         0.4096150860        0.3356582117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4186613949        3.1478148735       -2.7678619704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17355 E=    -121.398549749359     steps=   87 RMS= 0.69383E-02 Markov E=    -121.379089907762     t=     1063.7
guidesymopt> initial guidesym value for identity orientation=    -20.20296003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88199564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93452612     iterations=    15 aa      1.73860       -0.339335        0.882885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96054458     iterations=    10 aa      2.49823        0.493465        0.660532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56707307     iterations=    10 aa    -0.997224        0.381634        -1.75390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97343891     iterations=     8 aa      1.85136       -0.284929        -2.00839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25315762     iterations=    14 aa      2.90908        -1.02996        0.220489E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56842385     iterations=     9 aa     0.150291E-01   -0.947245         1.91663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89063678     iterations=    12 aa     0.369512        0.540547         1.89607    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93295765     iterations=     7 aa     -2.26509        0.746657        0.512250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32631756     iterations=    10 aa     0.513904       -0.442689        -3.06787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92600453     iterations=     8 aa    -0.860052        0.423214         2.11670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88199564     iterations=    12 aa     0.442297E-01     1.03298         1.17843    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93295765     iterations=    15 aa    -0.261160       -0.926490        -1.88355    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93295765     iterations=    13 aa      3.12811        0.895410        -1.26337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93452612     iterations=    11 aa    -0.955759         1.09330       -0.103224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62153663     iterations=    14 aa    -0.373834        0.999541       -0.413878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19123435     iterations=    16 aa      1.04808         1.30101         1.47596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19123435     iterations=    18 aa     -1.64086        0.313250       -0.224456    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93295765     iterations=     8 aa     -1.52186         1.75952       -0.188081E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62153663     iterations=     9 aa     -2.22456        -1.52780        -1.57847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88199564     iterations=    14 aa    -0.776729         1.03472         2.38800    
guidesymopt> BEST orientation guidesym value     -20.93295765     for aa      3.128114543        0.8954101593        -1.263368666     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3985497     RMS=    0.6938302475E-02
guidesymcheck> mean and sd:         0.4168804551        0.3391559074 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4479103075        0.3857773703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8037753617        3.2280963687       -2.8335537453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17356 E=    -119.660302962111     steps=   99 RMS= 0.68764E-02 Markov E=    -121.398549749359     t=     1063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17357 E=    -120.700767543306     steps=  127 RMS= 0.67512E-02 Markov E=    -121.398549749359     t=     1063.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17358 E=    -120.577610266262     steps=   79 RMS= 0.62145E-02 Markov E=    -121.398549749359     t=     1063.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17359 E=    -121.398459792251     steps=   80 RMS= 0.45059E-02 Markov E=    -121.398549749359     t=     1064.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17360 E=    -120.187023334346     steps=  122 RMS= 0.66084E-02 Markov E=    -121.398459792251     t=     1064.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17361 E=    -121.129365038267     steps=   74 RMS= 0.51469E-02 Markov E=    -121.398459792251     t=     1064.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17362 E=    -121.397913495328     steps=   75 RMS= 0.72015E-02 Markov E=    -121.398459792251     t=     1064.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17363 E=    -121.396796222463     steps=   51 RMS= 0.70137E-02 Markov E=    -121.397913495328     t=     1064.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17364 E=    -119.971722961151     steps=   92 RMS= 0.61865E-02 Markov E=    -121.396796222463     t=     1064.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17365 E=    -121.397420415179     steps=   73 RMS= 0.77069E-02 Markov E=    -121.396796222463     t=     1064.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17366 E=    -121.361234449168     steps=   84 RMS= 0.70503E-02 Markov E=    -121.397420415179     t=     1064.3
guidesymopt> initial guidesym value for identity orientation=    -20.42733025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86258958    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13705462     iterations=    13 aa     0.832170       -0.696861       -0.483469    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86258958     iterations=    16 aa    -0.559843         3.44391        -1.33610    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16951802     iterations=    11 aa     0.303099E-01    -3.23323        0.323813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40857085     iterations=    11 aa      2.02084        -2.15218       -0.979037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92252950     iterations=     8 aa     -1.24679       -0.974712        -1.65800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24872210     iterations=     8 aa     -1.89050        0.504666        -1.01635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07300381     iterations=    14 aa     -3.07107         1.21128        0.476865    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47441316     iterations=    14 aa      2.15986         1.27680         1.32244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16951802     iterations=    13 aa      1.66279         2.66063       -0.356522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97608447     iterations=    16 aa      1.30593        -1.23221       -0.775092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39656036     iterations=     8 aa     0.359541        0.898854        -1.73261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24310137     iterations=    18 aa     -1.58991        0.834872E-01    -2.29755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40857085     iterations=    16 aa     0.480141         2.54577        0.540921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14822283     iterations=     9 aa     0.885260        -2.14547        -1.14657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40857085     iterations=    10 aa    -0.706305        0.504343E-01    -1.49315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47441316     iterations=    15 aa     -1.11163       -0.741233         2.32344    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08468810     iterations=    12 aa     -2.00847         1.14826        0.305025    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08468810     iterations=    11 aa     -2.33692        -1.36762         1.19016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24006091     iterations=     8 aa     0.270475        0.317016       -0.806520E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16594070     iterations=    14 aa     0.688264        -1.42977         2.16517    
guidesymopt> BEST orientation guidesym value     -21.08468810     for aa     -2.336917314        -1.367618761         1.190157814     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3612344     RMS=    0.7050338483E-02
guidesymcheck> mean and sd:         0.3938254996        0.3116368855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3803682525        1.3803682525       -3.4866940929
guidesymcheck> mean and sd:         0.3978354154        0.2997560255 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17367 E=    -121.383207036123     steps=   62 RMS= 0.54023E-02 Markov E=    -121.361234449168     t=     1064.4
guidesymopt> initial guidesym value for identity orientation=    -20.41526340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83393757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83393757     iterations=    23 aa    -0.424514         1.04719         1.98810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23131985     iterations=    13 aa      1.35293       -0.609043        -1.50808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08378679     iterations=    11 aa     -2.83641       -0.816870E-01   -0.104727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61164738     iterations=    15 aa    -0.980813        0.479068        -1.82326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44787497     iterations=    11 aa     -1.14125       -0.354415         1.84105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61164738     iterations=    13 aa    -0.720046       -0.594847        0.277814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47428494     iterations=    20 aa     0.621807E-01   -0.857570E-01     3.81524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07453991     iterations=     6 aa     0.471004        0.343261        -2.40283    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83393757     iterations=    15 aa     0.201530        0.948177        0.912322    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08159288     iterations=    13 aa     0.855032       -0.261682        0.978244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53698576     iterations=    14 aa     0.141155         1.11904        -1.31623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83393757     iterations=    13 aa     -2.02869         2.03889        -1.44283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07453991     iterations=    13 aa     0.554812        0.289969        -2.68897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21381074     iterations=    10 aa    -0.516681        -1.74109       -0.568080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83393757     iterations=    17 aa     0.491286        0.796857        0.278930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12092588     iterations=    10 aa     -2.06902       -0.817106        0.962557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36614699     iterations=     7 aa      1.42430       -0.236465       -0.189712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96943484     iterations=     8 aa      1.37991         1.55777         1.93740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00159710     iterations=    14 aa      1.27762         1.38875        0.979623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47428494     iterations=    10 aa    -0.298183E-01   -0.490601E-01     1.46961    
guidesymopt> BEST orientation guidesym value     -21.08159288     for aa     0.8550319375       -0.2616820000        0.9782438744     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3832070     RMS=    0.5402333478E-02
guidesymcheck> mean and sd:         0.3963570296        0.3095289508 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3887064433        0.3141943143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4088856066        1.8115955980       -3.4828016957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17368 E=    -119.644657727284     steps=   84 RMS= 0.76783E-02 Markov E=    -121.383207036123     t=     1064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17369 E=    -119.776568817809     steps=  108 RMS= 0.69478E-02 Markov E=    -121.383207036123     t=     1064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17370 E=    -121.284294876195     steps=   87 RMS= 0.54395E-02 Markov E=    -121.383207036123     t=     1064.6
guidesymopt> initial guidesym value for identity orientation=    -20.42436472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52472214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28970617     iterations=    17 aa     -1.21663        0.984796         1.06915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26015022     iterations=     7 aa    -0.343384        0.125034        -2.25577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28972593     iterations=     7 aa      2.90916        0.323991        -1.24732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49160865     iterations=    15 aa    -0.270278        -2.47595       -0.844764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17680647     iterations=    24 aa      1.38720        -1.07057        -1.26473    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82149775     iterations=     9 aa     0.440079        -2.37274        0.959610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27532232     iterations=     7 aa     -1.15031         2.21785         1.13365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13761528     iterations=     8 aa    -0.376978        -1.83641        -1.62646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14051773     iterations=    14 aa     0.321586       -0.135867        -1.30566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55760295     iterations=    15 aa    -0.181765        -1.05852         1.59577    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10421764     iterations=    10 aa     0.841857         2.40725        -1.06473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49160865     iterations=    11 aa    -0.937786       -0.115116         1.71105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45106004     iterations=     6 aa    -0.971189        -1.59133         1.56521    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10421764     iterations=    13 aa     0.982309        0.676685E-01     1.60913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23683964     iterations=     6 aa     0.757724E-01    -1.21566        0.544124    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10421764     iterations=     7 aa      1.01728        0.442879         2.22518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82149775     iterations=     9 aa     0.162461        0.960396         1.05902    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17680647     iterations=    13 aa    -0.375548E-01    -2.02197         2.03191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12887624     iterations=     5 aa      1.94583       -0.700802E-01     1.12900    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10421764     iterations=    13 aa     0.610417       -0.623266        0.276593E-02
guidesymopt> BEST orientation guidesym value     -21.10421764     for aa      1.017283821        0.4428794745         2.225178143     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2842949     RMS=    0.5439477411E-02
guidesymcheck> mean and sd:         0.3959901565        0.3192864716 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3911074121        0.3190297829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17371 E=    -120.483296624978     steps=   68 RMS= 0.49561E-02 Markov E=    -121.284294876195     t=     1064.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17372 E=    -121.284328457042     steps=   78 RMS= 0.63625E-02 Markov E=    -121.284294876195     t=     1064.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17373 E=    -119.972120059375     steps=  145 RMS= 0.75722E-02 Markov E=    -121.284328457042     t=     1064.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17374 E=    -121.157889435893     steps=  110 RMS= 0.68468E-02 Markov E=    -121.284328457042     t=     1064.8
guidesymopt> initial guidesym value for identity orientation=    -20.31958279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98009623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23563690     iterations=    10 aa     0.838415        -1.32859        -1.41876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10769959     iterations=    15 aa      1.49521       -0.357788       -0.733830    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98009623     iterations=     9 aa      1.02843        0.647403         2.48746    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98009623     iterations=     9 aa     0.961312       -0.929048E-01     1.30987    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98009623     iterations=    28 aa     0.974524       -0.511199E-01     1.39050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72409650     iterations=    12 aa      2.77075        -1.33032         1.62091    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08979251     iterations=    11 aa     0.101801         1.29201        -1.99150    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98009623     iterations=     8 aa     0.983144       -0.212656E-01     1.44688    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72409650     iterations=    14 aa    -0.432275         1.18337         2.04562    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70203492     iterations=    10 aa     0.804837        0.520105       -0.498919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65204048     iterations=    12 aa     0.115005        -3.31821        -1.29071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17101157     iterations=    12 aa     -2.20604       -0.372649        -1.27160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70203492     iterations=     7 aa     -2.20224         1.58998        -1.38519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23563690     iterations=     9 aa     -1.39926         1.13762       -0.796038    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98009623     iterations=     9 aa     -1.75508         1.41276        0.133364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23563690     iterations=    10 aa     0.993944        -1.14524        -1.17983    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98009623     iterations=    15 aa     -2.42561       -0.616049         1.03824    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98009623     iterations=    20 aa    -0.704880         2.18524       -0.484297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05332217     iterations=    11 aa     0.730789        -1.95473        0.200713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16581214     iterations=     7 aa     0.405602E-02    0.401064         2.67663    
guidesymopt> BEST orientation guidesym value     -20.98009623     for aa     -1.755079736         1.412756328        0.1333640810     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1578894     RMS=    0.6846832663E-02
guidesymcheck> mean and sd:         0.4012937806        0.3300527929 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.4622076742        1.4622076742       -3.1744521131
      24        1.6058635363        1.6058635363       -3.6181777965
guidesymcheck> suggest replacing atom       24 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17375 E=     -119.8275386633 steps=   77 RMS= 0.63868E-02                               t=     1064.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17376 E=     -120.2903502540 steps=   53 RMS= 0.73409E-02                               t=     1064.9
guidesymcheck> mean and sd:         0.4044791842        0.3061370648 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17377 E=    -120.520340646607     steps=   66 RMS= 0.59772E-02 Markov E=    -121.157889435893     t=     1065.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17378 E=    -119.243446315605     steps=  151 RMS= 0.72203E-02 Markov E=    -121.157889435893     t=     1065.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17379 E=    -120.798519495058     steps=  116 RMS= 0.70677E-02 Markov E=    -121.157889435893     t=     1065.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17380 E=    -119.065361320655     steps=  104 RMS= 0.67487E-02 Markov E=    -121.157889435893     t=     1065.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17381 E=    -120.319578881359     steps=   95 RMS= 0.41369E-02 Markov E=    -121.157889435893     t=     1065.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17382 E=    -120.269725108366     steps=   60 RMS= 0.68209E-02 Markov E=    -121.157889435893     t=     1065.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17383 E=    -121.043227303780     steps=  138 RMS= 0.57568E-02 Markov E=    -121.157889435893     t=     1065.4
guidesymopt> initial guidesym value for identity orientation=    -20.24936049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67482951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03636836     iterations=    12 aa     -1.16854        -1.54363        0.738156    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20413994     iterations=    10 aa     -1.23315        -2.69208        0.158544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38625608     iterations=    11 aa     -1.48013        -2.79505       -0.149795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63150708     iterations=    11 aa     -2.30222         1.55385        -1.35288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19160734     iterations=    12 aa      1.17727        -1.13039        -1.12138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64810706     iterations=    10 aa      1.99500        0.986758       -0.122802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38625608     iterations=    17 aa    -0.866028E-01   -0.737196E-01     1.87154    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11543644     iterations=    12 aa     -2.33059        -1.35329         1.19873    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30215524     iterations=    11 aa     -1.39291        -2.30271       -0.963235    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11543644     iterations=    15 aa     0.752032       -0.435101        0.538998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67482951     iterations=    14 aa      2.32725        -1.67747         1.65645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64810706     iterations=    19 aa      2.18076        0.541307       -0.357838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63150708     iterations=    20 aa    -0.889369        0.912459         2.58393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63150708     iterations=    26 aa      2.70525        -1.29259         1.43159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42805979     iterations=     9 aa    -0.549215       -0.382179       -0.393304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67482951     iterations=    12 aa     0.756254        -2.26133         1.25557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11538183     iterations=    10 aa    -0.451318        -1.94958        -1.44274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02509769     iterations=    10 aa     -1.19531        0.663604       -0.847382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97771195     iterations=    11 aa      1.44856        0.784346       -0.626195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64810706     iterations=    12 aa     0.553038         2.28941        0.804826    
guidesymopt> BEST orientation guidesym value     -21.11543644     for aa     -2.330589147        -1.353285353         1.198725465     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0432273     RMS=    0.5756788241E-02
guidesymcheck> mean and sd:         0.4168274188        0.3525730801 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4022024586        0.3145853046 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17384 E=    -120.342345592800     steps=   95 RMS= 0.58687E-02 Markov E=    -121.043227303780     t=     1065.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17385 E=    -120.662280056075     steps=  146 RMS= 0.66905E-02 Markov E=    -121.043227303780     t=     1065.6
guidesymopt> initial guidesym value for identity orientation=    -19.98363917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60077476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14209014     iterations=    13 aa      1.11478         1.29611         1.30885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97532317     iterations=     9 aa    -0.681246         1.28537        0.434773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60077476     iterations=    16 aa     -1.01297        0.942424         2.65622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43285787     iterations=    11 aa     -1.21554       -0.982964         2.38518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22465287     iterations=     8 aa     -1.25091        0.541620         1.33967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49092213     iterations=     7 aa    -0.581957       -0.511133        0.326331    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94042036     iterations=    11 aa     -2.31484        0.517896        0.582167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99299262     iterations=    11 aa      1.68114        0.936240        -1.66999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52744821     iterations=     8 aa     -1.37414       -0.448823         2.26511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94042036     iterations=    11 aa     -1.93518         1.25989        0.228089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90607958     iterations=    11 aa     0.581031E-01   -0.299449        -1.04369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49092213     iterations=     8 aa      2.42200        0.109386       -0.474874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74960718     iterations=     8 aa     0.859539        -2.07342        -1.23196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43285787     iterations=    20 aa      2.10455       -0.694895E-01    0.860214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43285787     iterations=    10 aa     0.916198        -1.81058       -0.491149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49092213     iterations=    23 aa    -0.721245         2.63506         1.06479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60077476     iterations=    17 aa     -1.03210        0.935647         2.67710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49092213     iterations=    14 aa    -0.724129       -0.276440       -0.349940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43285787     iterations=    13 aa     0.647641         1.34921        -2.23366    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94042036     iterations=    14 aa      1.22033         2.35500        -1.12873    
guidesymopt> BEST orientation guidesym value     -20.94042036     for aa      1.220331382         2.355001090        -1.128725794     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6622801     RMS=    0.6690544899E-02
guidesymcheck> mean and sd:         0.3803376085        0.3081779605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5522201800        1.5522201800       -3.0725215278
guidesymcheck> mean and sd:         0.4035848025        0.3539331171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9329806517        2.1874667300       -2.9263985397
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17386 E=    -120.691146563441     steps=   85 RMS= 0.73135E-02 Markov E=    -120.662280056075     t=     1065.6
guidesymopt> initial guidesym value for identity orientation=    -20.17171988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53993024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17368747     iterations=    12 aa     -2.98485         1.26586        0.993620E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29774312     iterations=     9 aa     0.250997        -2.55194        0.918867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77021435     iterations=     8 aa     0.434144E-01     1.71096        -1.05297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74593267     iterations=    13 aa      1.56095       -0.331808        0.337615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08074462     iterations=    15 aa     0.134277        0.457574        -1.22588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45112910     iterations=    11 aa      1.53720        -2.39221        -1.17589    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75917883     iterations=    11 aa     0.202794       -0.873029       -0.924695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78204442     iterations=    19 aa     -1.00912         1.50630        0.982930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54792127     iterations=    13 aa      2.38414        0.391821        0.939681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08433845     iterations=     9 aa      2.46025       -0.119574        0.329979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45112910     iterations=    11 aa    -0.772198        0.603831        -2.15652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04409537     iterations=     8 aa      1.17523        -2.07757        0.764000E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78039724     iterations=    10 aa      1.21945        -1.22932         1.70017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53993024     iterations=    14 aa     0.861938        0.461001       -0.767593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99915502     iterations=    12 aa     0.245920        -1.37514        -1.11419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19835993     iterations=    13 aa     -1.14737        0.426327        -2.26084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54792127     iterations=     8 aa    -0.548561        0.738939       -0.343605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75748485     iterations=     7 aa     0.160662         1.61222        -2.52529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91220585     iterations=     8 aa     -1.65770       -0.738209       -0.548025E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54792127     iterations=    12 aa      2.35891        0.420002E-01    0.804836    
guidesymopt> BEST orientation guidesym value     -20.75917883     for aa     0.2027935010       -0.8730293476       -0.9246947602     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6911466     RMS=    0.7313529262E-02
guidesymcheck> mean and sd:         0.4313299011        0.3553378159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5546771634        1.5546771634       -2.8536236159
guidesymcheck> mean and sd:         0.3959211144        0.3042090504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6074845336        2.5246701874       -2.9067205621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17387 E=    -120.279412416768     steps=   96 RMS= 0.66106E-02 Markov E=    -120.691146563441     t=     1065.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17388 E=    -120.627201074177     steps=   89 RMS= 0.71910E-02 Markov E=    -120.691146563441     t=     1065.8
guidesymopt> initial guidesym value for identity orientation=    -20.26414782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77238779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93227084     iterations=     9 aa     0.541403        0.158386        0.753288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77238779     iterations=    17 aa     -1.46031        0.863304         2.97582    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77238779     iterations=    21 aa     -2.29568       -0.601391E-02   -0.988081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31879232     iterations=    14 aa     -2.19064       -0.300650        -1.23877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44249879     iterations=     9 aa      3.00407       -0.552433       -0.277089E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07275161     iterations=    10 aa    -0.860816         1.30396        0.920742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55597425     iterations=     9 aa      2.19432        0.781214       -0.305848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51617085     iterations=    17 aa     -2.00249        -1.23005       -0.157081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44249879     iterations=    18 aa    -0.887333E-01    0.787047E-02   -0.223868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55597425     iterations=    16 aa      2.22095        0.715684       -0.336069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03986489     iterations=    10 aa     -1.37902        -1.69161        -1.92896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14444030     iterations=    11 aa     0.491420        -1.80326        0.176375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55597425     iterations=    14 aa    -0.822200        0.856877        -2.66799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55597425     iterations=    16 aa    -0.785243       -0.304248       -0.515911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55597425     iterations=    19 aa    -0.939659E-01   -0.924491         1.54588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95923560     iterations=    10 aa    -0.706192         1.90023        0.825251    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79476185     iterations=    20 aa     0.911438       -0.848374E-01     1.32236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15258998     iterations=    16 aa     0.827064       -0.849113       -0.119632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77238779     iterations=    11 aa      1.03307        0.313997        -1.05005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55597425     iterations=    11 aa      2.35535       -0.973253       -0.968606    
guidesymopt> BEST orientation guidesym value     -20.79476185     for aa     0.9114379556       -0.8483737179E-01     1.322358747     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6272011     RMS=    0.7190965110E-02
guidesymcheck> mean and sd:         0.4232913925        0.3578570017 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.7686340254        1.7686340254       -3.3259770925
      23        1.8298646147        1.8298646147       -3.7548260006
guidesymcheck> suggest replacing atom       23 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17389 E=     -119.6465087048 steps=   73 RMS= 0.75879E-02                               t=     1065.9
guidesymcheck> suggest replacing atom       46 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17390 E=     -119.7748698063 steps=  117 RMS= 0.74164E-02                               t=     1065.9
guidesymcheck> mean and sd:         0.4228657119        0.3266413323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4931892177        2.2509898846       -3.4106810362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17391 E=    -119.879187864659     steps=  147 RMS= 0.68693E-02 Markov E=    -120.627201074177     t=     1066.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17392 E=    -119.823027333097     steps=  143 RMS= 0.71652E-02 Markov E=    -120.627201074177     t=     1066.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17393 E=    -120.368971467381     steps=  140 RMS= 0.75926E-02 Markov E=    -120.627201074177     t=     1066.2
guidesymopt> initial guidesym value for identity orientation=    -20.24270440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33294579    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71831267     iterations=    14 aa     0.172055E-01    0.933567        -1.51378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00274477     iterations=     9 aa     -1.10518        -2.16058         1.55371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98271835     iterations=     9 aa      1.56943        0.167193        0.697892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64094123     iterations=     9 aa    -0.435999        -2.18716        0.657008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33805216     iterations=    19 aa     0.388156        -1.00455        -1.21410    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19270378     iterations=     6 aa     0.361779         1.78547         1.77354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06660265     iterations=    10 aa    -0.558927E-01     1.26066       -0.270614E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33805216     iterations=    30 aa     -1.88447        -1.67882         1.32035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05681460     iterations=     9 aa     -2.10874        0.145213         2.06775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64094123     iterations=    15 aa    -0.379692         1.13738         1.98125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21668469     iterations=    20 aa    -0.226348       -0.659217        -2.10067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55294770     iterations=    13 aa     0.247666       -0.784539       -0.475990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64094123     iterations=    11 aa      1.08251        0.361407E-01    -1.38811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05681460     iterations=     7 aa      1.97820        0.545583        -1.98202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33294579     iterations=     8 aa      3.04433        0.274842        0.404022E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98271835     iterations=     6 aa     -1.13898         1.20143       -0.734059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05681460     iterations=    13 aa      1.40992        -1.01291         1.36147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55294770     iterations=    11 aa     -2.53898        0.756230E-01    0.911713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35254422     iterations=     7 aa     0.840474         1.80179        0.388050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64094123     iterations=    15 aa    -0.902910E-01    -2.27691        0.823852    
guidesymopt> BEST orientation guidesym value     -20.71831267     for aa     0.1720552733E-01    0.9335671071        -1.513777152     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3689715     RMS=    0.7592620138E-02
guidesymcheck> mean and sd:         0.4363972234        0.3096644458 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4710234401        0.3594765410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6513442446        2.1500069279       -3.4637020401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17394 E=    -119.240438229107     steps=   72 RMS= 0.74734E-02 Markov E=    -120.368971467381     t=     1066.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17395 E=    -119.939589215165     steps=  102 RMS= 0.66464E-02 Markov E=    -120.368971467381     t=     1066.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17396 E=    -120.647126203739     steps=  111 RMS= 0.72787E-02 Markov E=    -120.368971467381     t=     1066.4
guidesymopt> initial guidesym value for identity orientation=    -20.15014315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54270631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54270631     iterations=    21 aa     -2.06760       -0.752665       -0.548506    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54270631     iterations=    14 aa      1.14247       -0.165789        -1.75798    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80597174     iterations=     9 aa    -0.168237         2.40221       -0.767268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26420812     iterations=     9 aa     0.283266        -3.09344       -0.110992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84882438     iterations=    12 aa    -0.943686        0.901808        -1.13155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54270631     iterations=     8 aa     0.183639        -2.29895        0.917095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17678289     iterations=     9 aa      1.57459       -0.129960       -0.178765    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80597174     iterations=    14 aa     0.131530        -3.54561         1.16865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26420812     iterations=     8 aa    -0.635316E-01   -0.825986E-01     2.51699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15958052     iterations=     6 aa     -1.36202        -1.66479        -1.41631    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80597174     iterations=    13 aa     0.524266       -0.692098       -0.346976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71819380     iterations=    13 aa     0.635166E-01    -2.24993       -0.833528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71819380     iterations=    17 aa      1.95969       -0.908290        0.444554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71819380     iterations=    11 aa      1.12327         1.04403        -2.75906    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86873877     iterations=    11 aa     -1.73171       -0.956839       -0.934997    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80597174     iterations=    14 aa     0.668747       -0.546921        0.970772E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17678289     iterations=     8 aa     -1.18044         1.26359        -1.30871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54270631     iterations=    12 aa      1.11866       -0.466824E-01    -1.57689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14027528     iterations=     8 aa    -0.127429E-02    -1.34459       -0.976258    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17678289     iterations=     7 aa    -0.863233E-01     2.23369         2.22118    
guidesymopt> BEST orientation guidesym value     -20.80597174     for aa     0.6687472029       -0.5469209931        0.9707717420E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6471262     RMS=    0.7278654619E-02
guidesymcheck> mean and sd:         0.4122936796        0.2950218230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7111929799        1.7111929799       -3.4245978412
guidesymcheck> mean and sd:         0.4446000736        0.3152506927 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17397 E=    -119.608071783877     steps=  156 RMS= 0.79928E-02 Markov E=    -120.647126203739     t=     1066.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17398 E=    -120.514303413681     steps=  125 RMS= 0.53124E-02 Markov E=    -120.647126203739     t=     1066.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17399 E=    -119.185085685686     steps=   99 RMS= 0.70522E-02 Markov E=    -120.647126203739     t=     1066.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17400 E=    -119.696044113546     steps=   85 RMS= 0.64074E-02 Markov E=    -120.647126203739     t=     1066.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17401 E=    -119.363567702900     steps=   68 RMS= 0.68537E-02 Markov E=    -120.647126203739     t=     1066.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17402 E=    -119.405508527875     steps=   66 RMS= 0.72642E-02 Markov E=    -120.647126203739     t=     1066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17403 E=    -120.646443974995     steps=   91 RMS= 0.69598E-02 Markov E=    -120.647126203739     t=     1066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17404 E=    -119.991829008326     steps=   86 RMS= 0.77000E-02 Markov E=    -120.646443974995     t=     1066.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17405 E=    -120.670567549126     steps=   62 RMS= 0.66568E-02 Markov E=    -120.646443974995     t=     1066.9
guidesymopt> initial guidesym value for identity orientation=    -20.12714415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69751590    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69751590     iterations=    12 aa    -0.522398        -2.12224        0.587820    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69751590     iterations=     8 aa     0.120586         1.07387         1.15252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15623379     iterations=     8 aa     0.386595       -0.654777E-01    0.258025    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78038343     iterations=    10 aa     0.731842         1.08003        -2.46187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48032114     iterations=    17 aa      2.31192       -0.370590       -0.633672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20031984     iterations=    13 aa     -1.90331       -0.344274        0.695880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51285047     iterations=    11 aa    -0.844251         2.22247         1.17293    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78038343     iterations=    20 aa     0.843294        -2.05045       -0.431921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19060918     iterations=     7 aa     -1.27544        -1.04329        0.614621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69751590     iterations=    14 aa     -2.31143        0.177188        -1.01011    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78038343     iterations=    11 aa      2.25993         1.27517         1.30192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19170190     iterations=    24 aa    -0.770336         1.71803        -1.78648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69751590     iterations=    17 aa    -0.580358         1.14816         2.16902    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78038343     iterations=    14 aa    -0.995757        0.194328         1.10846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10227882     iterations=     8 aa     0.156554         1.59417       -0.240146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38968530     iterations=    19 aa     0.671999        0.412083         2.58113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19170190     iterations=    15 aa     -1.27729        -1.02413         1.00251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76994990     iterations=    25 aa     -2.42293        0.472896E-01    0.716825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48032114     iterations=    13 aa     0.871000         2.21862        0.764666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48032114     iterations=    11 aa     0.106266         2.52207         1.05123    
guidesymopt> BEST orientation guidesym value     -20.78038343     for aa      2.259933715         1.275174285         1.301917261     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6705675     RMS=    0.6656772017E-02
guidesymcheck> mean and sd:         0.4132588670        0.2911666304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6216236598        1.6216236598       -3.4802108122
guidesymcheck> mean and sd:         0.4219693652        0.2799229727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3205061747        1.6699552006       -3.6941850055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17406 E=    -120.032450061625     steps=  121 RMS= 0.53096E-02 Markov E=    -120.670567549126     t=     1067.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17407 E=    -120.606707904639     steps=   93 RMS= 0.30307E-02 Markov E=    -120.670567549126     t=     1067.1
guidesymopt> initial guidesym value for identity orientation=    -20.08832033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76765567    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81786290     iterations=    13 aa      1.77656        -1.32591        0.233117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76765567     iterations=    10 aa    -0.607432        -1.92014        0.677608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29170048     iterations=     8 aa     0.159848        0.342062E-02    -1.79105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93951237     iterations=    15 aa      2.55657        0.335628        0.176152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65342516     iterations=    11 aa     -1.41542         1.80352       -0.174740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13799189     iterations=     8 aa     0.866859         1.47420         1.91958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13799189     iterations=    10 aa      1.26165        0.798980         1.18987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14582067     iterations=    11 aa    -0.567798E-01    0.480495       -0.305248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69617234     iterations=    21 aa    -0.413923       -0.604629        0.552506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11620735     iterations=    15 aa     -1.98588       -0.585933        -2.07455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02965630     iterations=    15 aa    -0.774680        -1.24486         1.74274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69617234     iterations=     9 aa     0.672819E-01   -0.841778         1.84136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99247206     iterations=     6 aa     0.795081         2.04782        -2.33521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07487666     iterations=    10 aa      2.71775        0.776141        -1.03178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11323321     iterations=    14 aa      1.47136       -0.367776         1.17543    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81786290     iterations=    14 aa      1.02414        -1.96949       -0.266473    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81786290     iterations=     5 aa    -0.973279        0.213267         1.17183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69617234     iterations=    13 aa     0.111958         2.56488        0.726524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13799189     iterations=     9 aa     -1.70691       -0.618176        0.727865    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81786290     iterations=     9 aa    -0.651345        0.670861        0.943289E-01
guidesymopt> BEST orientation guidesym value     -20.81786290     for aa    -0.9732786195        0.2132670193         1.171834012     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6067079     RMS=    0.3030698955E-02
guidesymcheck> mean and sd:         0.4367308855        0.3146337048 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4309698813        0.3116447374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17408 E=    -120.605682773843     steps=   79 RMS= 0.69763E-02 Markov E=    -120.606707904639     t=     1067.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17409 E=    -119.543498612433     steps=   83 RMS= 0.77357E-02 Markov E=    -120.605682773843     t=     1067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17410 E=    -119.309925165340     steps=  118 RMS= 0.70275E-02 Markov E=    -120.605682773843     t=     1067.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17411 E=    -120.420215387756     steps=  130 RMS= 0.73772E-02 Markov E=    -120.605682773843     t=     1067.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17412 E=    -119.699576561987     steps=  123 RMS= 0.63911E-02 Markov E=    -120.605682773843     t=     1067.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17413 E=    -121.089823037619     steps=   85 RMS= 0.72658E-02 Markov E=    -120.605682773843     t=     1067.4
guidesymopt> initial guidesym value for identity orientation=    -19.92834911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38292377    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06327478     iterations=     9 aa      3.28421        0.327519       -0.202088    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39266390     iterations=     9 aa     0.629951        -1.13482         2.09250    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38292377     iterations=    17 aa      1.32531        -2.17005         1.38777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02846077     iterations=     9 aa      1.51169        0.894339       -0.364414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80565397     iterations=    11 aa      1.72511         1.34290        -1.38009    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53728836     iterations=    24 aa      2.34143        0.738169         1.20180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48598166     iterations=    11 aa      2.05292         1.04209       -0.452354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04177590     iterations=     8 aa     0.940769         1.31020         1.82873    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53728836     iterations=    11 aa     0.151603        -2.25082       -0.765701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48598166     iterations=    15 aa     0.861695E-02   -0.947825         1.26518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98162265     iterations=    16 aa      1.56020        -2.71296       -0.149608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40334305     iterations=    10 aa     0.135438        -1.03188        -1.17712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48598166     iterations=    14 aa     -1.06860        0.649862        -2.63490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95569451     iterations=    10 aa     -1.99173        0.571218        0.949503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98162265     iterations=     8 aa     -3.01994         1.08243        0.108063    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.53728836     iterations=    14 aa     -1.15746       -0.304019         1.95313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48598166     iterations=    12 aa      1.69083         1.51109       -0.181453    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53728836     iterations=    12 aa     -1.58057        -2.09386        -1.39678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15074714     iterations=     9 aa     0.634925        0.165310         1.88542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87531339     iterations=     9 aa    -0.923096         1.35362        0.694935    
guidesymopt> BEST orientation guidesym value     -20.53728836     for aa     -1.580573283        -2.093856845        -1.396782454     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0898230     RMS=    0.7265803979E-02
guidesymcheck> mean and sd:         0.4812429434        0.3552997692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6035958118        1.6035958118       -3.5488279492
guidesymcheck> mean and sd:         0.4666502669        0.3180631907 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17414 E=    -119.244170592088     steps=   76 RMS= 0.70139E-02 Markov E=    -121.089823037619     t=     1067.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17415 E=    -119.816574545579     steps=   75 RMS= 0.78357E-02 Markov E=    -121.089823037619     t=     1067.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17416 E=    -120.991112099507     steps=   84 RMS= 0.66934E-02 Markov E=    -121.089823037619     t=     1067.6
guidesymopt> initial guidesym value for identity orientation=    -19.92621550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44821982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39015338     iterations=    17 aa      2.37223       -0.184430       -0.918154    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44821982     iterations=     6 aa      2.26635         1.32026         1.31594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39015338     iterations=    15 aa    -0.991238         1.05483        -2.86202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34032445     iterations=    14 aa     -2.34801        0.433970        -1.10297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95172490     iterations=    14 aa     0.882569E-01     2.10711         2.21806    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44821982     iterations=    17 aa      2.03992         1.90197         1.43639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68673358     iterations=    12 aa      1.55093       -0.497566        0.844919E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34032445     iterations=    15 aa      1.00068        0.297045       -0.989298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21444415     iterations=    10 aa    -0.420886        -3.38469        0.824484    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44821982     iterations=    13 aa    -0.935944        0.315846        0.902848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34032445     iterations=     9 aa     0.750652        0.658934       -0.201767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39015338     iterations=    16 aa    -0.314678       -0.913283        0.827664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34032445     iterations=    13 aa      1.15580       -0.220626        -1.84111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85967361     iterations=     8 aa    -0.727372        -1.11440        -1.33389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39015338     iterations=    10 aa      2.37487       -0.214190       -0.929676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04314300     iterations=     9 aa     -2.18092       -0.784273E-01   -0.421707    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.44821982     iterations=    13 aa      1.78436        -1.28460        0.215636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91150666     iterations=     6 aa      1.39149       -0.757069         1.97042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21444415     iterations=    13 aa     -2.64830       -0.792143        0.752681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39015338     iterations=    12 aa      1.97823         1.02433       -0.347028    
guidesymopt> BEST orientation guidesym value     -20.44821982     for aa      2.039922210         1.901966415         1.436385075     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9911121     RMS=    0.6693399685E-02
guidesymcheck> mean and sd:         0.5026320465        0.3956374452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7386497550        1.7386497550       -3.7005692706
guidesymcheck> mean and sd:         0.4773513733        0.3289950554 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17417 E=    -119.732983789763     steps=  106 RMS= 0.77408E-02 Markov E=    -120.991112099507     t=     1067.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17418 E=    -120.186608829545     steps=   96 RMS= 0.70982E-02 Markov E=    -120.991112099507     t=     1067.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17419 E=    -120.963719481128     steps=   99 RMS= 0.72331E-02 Markov E=    -120.991112099507     t=     1067.8
guidesymopt> initial guidesym value for identity orientation=    -20.08319816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49143548    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49143548     iterations=    13 aa     -2.40837        0.635690        -1.15382    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68196669     iterations=    18 aa     -1.11381       -0.253290         1.93215    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68196669     iterations=    16 aa    -0.434691        0.859654       -0.489308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09559932     iterations=     9 aa    -0.655877         1.56574        0.307251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00746449     iterations=     9 aa     0.789324         1.15933       -0.604970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11753692     iterations=    14 aa    -0.317732E-01    0.378932E-01     1.70033    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68196669     iterations=    12 aa    -0.188546        0.980126       -0.999964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12380970     iterations=    15 aa     0.411183        -1.58804        -3.03148    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68196669     iterations=     7 aa     0.113545        -2.29307       -0.748523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49143548     iterations=    14 aa      1.12079       -0.253940        -1.98430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11753692     iterations=     8 aa      1.72376         2.67391        0.283566E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47652375     iterations=    16 aa     -1.02466        0.172937        -1.73929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52637823     iterations=    18 aa      1.05344        0.595477E-01     1.45573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52637823     iterations=     8 aa    -0.884300         2.04495       -0.474746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43879269     iterations=     8 aa    -0.764438         1.40604         2.30635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82405540     iterations=     6 aa    -0.769295E-01    -1.84518       -0.965120    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68196669     iterations=    13 aa      2.21078       -0.524455        0.666374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11753692     iterations=    16 aa      2.75653        -1.47511        0.644453E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49143548     iterations=    23 aa    -0.840336         1.00633         2.51633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49143548     iterations=    13 aa     -2.40653        0.675447        -1.16631    
guidesymopt> BEST orientation guidesym value     -20.68196669     for aa     0.1135447861        -2.293070342       -0.7485228830     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9637195     RMS=    0.7233132375E-02
guidesymcheck> mean and sd:         0.4450211588        0.3636813513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6159082873        1.6159082873       -3.4101251351
guidesymcheck> mean and sd:         0.4164600281        0.3141040635 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4059741773        2.3942466613       -3.8618023641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17420 E=    -120.825590580209     steps=   88 RMS= 0.74872E-02 Markov E=    -120.963719481128     t=     1067.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17421 E=    -118.311033804953     steps=   79 RMS= 0.43185E-02 Markov E=    -120.963719481128     t=     1068.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17422 E=    -120.960019769085     steps=  131 RMS= 0.63808E-02 Markov E=    -120.963719481128     t=     1068.0
guidesymopt> initial guidesym value for identity orientation=    -20.02143227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08081266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01222507     iterations=     6 aa    -0.181089         1.38323        0.642096    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50147019     iterations=    21 aa     0.862583        -1.84729        -2.94496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70228263     iterations=    20 aa      2.29471       -0.280108        0.738047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10966527     iterations=    15 aa     -1.19481        0.226950       -0.293287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97371073     iterations=     9 aa     -2.16059         1.39172        0.916997E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70228263     iterations=    16 aa     0.719979         1.05134        -2.46773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08081266     iterations=    16 aa     0.283315E-01    0.103336         1.01797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51303588     iterations=    35 aa     -2.16396        -1.38129         1.31333    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72032801     iterations=     8 aa     -2.16976       -0.655188       -0.619940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10966527     iterations=     6 aa     0.982083         2.02741         1.41685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55606738     iterations=    11 aa     0.157951        -1.00765         1.64296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08081266     iterations=     8 aa     0.405180E-02    0.112524         1.48069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01901714     iterations=     9 aa    -0.305293       -0.713280        -1.35404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55606738     iterations=     7 aa     -1.04702        0.717876        -2.61115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93050372     iterations=     9 aa      2.62862       -0.743758        0.566699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02517547     iterations=    12 aa     0.279211        0.224104         1.70481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55606738     iterations=    13 aa      1.83058         1.31449       -0.231447    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72032801     iterations=    30 aa      1.10595       -0.190251        -1.87365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93012034     iterations=    10 aa      2.98633        0.424247       -0.504233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51303588     iterations=    14 aa      1.02198       -0.142986         1.07334    
guidesymopt> BEST orientation guidesym value     -20.72032801     for aa     -2.169759444       -0.6551881086       -0.6199395959     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9600198     RMS=    0.6380816209E-02
guidesymcheck> mean and sd:         0.4565727824        0.3415602408 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.5159345302        1.5159345302       -3.4940036098
      58        1.6165438548        1.6165438548       -2.9722823738
guidesymcheck> suggest replacing atom       58 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17423 E=     -120.3472832337 steps=   77 RMS= 0.76201E-02                               t=     1068.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17424 E=     -120.8491348080 steps=  149 RMS= 0.72802E-02                               t=     1068.2
guidesymcheck> mean and sd:         0.4389527769        0.2995231026 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17425 E=    -120.034910238832     steps=  171 RMS= 0.78565E-02 Markov E=    -120.960019769085     t=     1068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17426 E=    -119.424010849946     steps=   82 RMS= 0.63050E-02 Markov E=    -120.960019769085     t=     1068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17427 E=    -120.310178908247     steps=  175 RMS= 0.68857E-02 Markov E=    -120.960019769085     t=     1068.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17428 E=    -119.679640061934     steps=  120 RMS= 0.66912E-02 Markov E=    -120.960019769085     t=     1068.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17429 E=    -119.966888633235     steps=   88 RMS= 0.51480E-02 Markov E=    -120.960019769085     t=     1068.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17430 E=    -120.315343522575     steps=   77 RMS= 0.66593E-02 Markov E=    -120.960019769085     t=     1068.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17431 E=    -120.916368571115     steps=   96 RMS= 0.78101E-02 Markov E=    -120.960019769085     t=     1068.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17432 E=    -118.846424704733     steps=  122 RMS= 0.75778E-02 Markov E=    -120.960019769085     t=     1068.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17433 E=    -119.631684968630     steps=  100 RMS= 0.72926E-02 Markov E=    -120.960019769085     t=     1068.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17434 E=    -120.054224956548     steps=   85 RMS= 0.71448E-02 Markov E=    -120.960019769085     t=     1068.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17435 E=    -120.738593837470     steps=  111 RMS= 0.70951E-02 Markov E=    -120.960019769085     t=     1068.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17436 E=    -120.959948403335     steps=   70 RMS= 0.76865E-02 Markov E=    -120.960019769085     t=     1068.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17437 E=    -119.892933400585     steps=   72 RMS= 0.67392E-02 Markov E=    -120.959948403335     t=     1069.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17438 E=    -120.273987292435     steps=   95 RMS= 0.76890E-02 Markov E=    -120.959948403335     t=     1069.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17439 E=    -120.960000413481     steps=   60 RMS= 0.74653E-02 Markov E=    -120.959948403335     t=     1069.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17440 E=    -119.630964498495     steps=   95 RMS= 0.77610E-02 Markov E=    -120.960000413481     t=     1069.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17441 E=    -120.418116107178     steps=  152 RMS= 0.64834E-02 Markov E=    -120.960000413481     t=     1069.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17442 E=    -119.659895964762     steps=  111 RMS= 0.76855E-02 Markov E=    -120.960000413481     t=     1069.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17443 E=    -120.286041658668     steps=   85 RMS= 0.70256E-02 Markov E=    -120.960000413481     t=     1069.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17444 E=    -120.809625942816     steps=   62 RMS= 0.75475E-02 Markov E=    -120.960000413481     t=     1069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17445 E=    -119.444610747275     steps=   94 RMS= 0.70452E-02 Markov E=    -120.960000413481     t=     1069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17446 E=    -120.139154552500     steps=   96 RMS= 0.68036E-02 Markov E=    -120.960000413481     t=     1069.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17447 E=    -120.929666808211     steps=   66 RMS= 0.64895E-02 Markov E=    -120.960000413481     t=     1069.5
guidesymopt> initial guidesym value for identity orientation=    -20.28219322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18987299    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87944589     iterations=    14 aa     0.469899         1.06938        -2.33689    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18987299     iterations=    13 aa     -1.69764        -1.39042       -0.262777    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25382932     iterations=     8 aa     -2.21495       -0.240717         1.54163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17133027     iterations=    10 aa      1.38656        0.804829        -1.58697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10190691     iterations=     7 aa      1.22928        -2.28252       -0.848957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49144186     iterations=    16 aa     0.445936       -0.169441        -2.10866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85056640     iterations=     8 aa    -0.748070         2.12433       -0.626387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87188317     iterations=    14 aa    -0.851753         1.38834         2.39970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41918688     iterations=    15 aa      2.36829        0.369575        -2.06479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43785995     iterations=     8 aa     0.190827E-01   -0.575399        -1.84887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43785995     iterations=     6 aa    -0.247212       -0.634169        -2.62950    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56940349     iterations=    15 aa     0.413603        0.499428        0.365947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43785995     iterations=    14 aa     -2.07870        -2.10804        0.734889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22357928     iterations=     7 aa      1.82939        -2.49295       -0.306694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20980938     iterations=    18 aa      2.86660        0.219725        0.717614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29208877     iterations=     6 aa      1.58222        -1.20689       -0.692574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49144186     iterations=    13 aa     0.601596E-01    0.423526         1.42463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03260879     iterations=    26 aa     -1.71530         2.03679         1.21763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19456738     iterations=    13 aa     0.452569E-01    0.883133         2.68809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85056640     iterations=     8 aa      1.42414         2.28959        -1.39734    
guidesymopt> BEST orientation guidesym value     -21.18987299     for aa     -2.428661961        0.5783094028        -1.186669706     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9296668     RMS=    0.6489486302E-02
guidesymcheck> mean and sd:         0.4086654109        0.3179510809 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4247926668        1.4247926668       -3.4976184850
guidesymcheck> mean and sd:         0.4068369580        0.2969682285 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17448 E=    -120.587479969404     steps=   80 RMS= 0.66816E-02 Markov E=    -120.929666808211     t=     1069.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17449 E=    -118.793306900416     steps=  113 RMS= 0.50561E-02 Markov E=    -120.929666808211     t=     1069.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17450 E=    -120.865180248490     steps=   73 RMS= 0.58270E-02 Markov E=    -120.929666808211     t=     1069.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17451 E=    -120.132624250581     steps=   89 RMS= 0.74383E-02 Markov E=    -120.929666808211     t=     1069.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17452 E=    -121.112406448749     steps=   96 RMS= 0.66725E-02 Markov E=    -120.929666808211     t=     1069.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.29973253    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92354717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92354717     iterations=     7 aa    -0.222029         2.36834        0.715178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89876985     iterations=    15 aa     -2.06864        -1.03144       -0.319649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45521367     iterations=    10 aa    -0.356283        0.943234       -0.201184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45337875     iterations=    14 aa     -1.04051        -2.75041         1.86188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40296514     iterations=    18 aa     0.275689         1.09010         1.61489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37287802     iterations=    16 aa    -0.290855         1.69168       -0.845458E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11041615     iterations=     9 aa     0.362912E-01    0.950640         2.88170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35400454     iterations=    10 aa    -0.415027         2.70824        0.764180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18929309     iterations=    11 aa      1.30873       -0.472772       -0.265383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38200292     iterations=     8 aa    -0.257460E-01    0.923953E-01     1.30054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89876985     iterations=    12 aa     -1.88693         2.22029        -1.31757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13828030     iterations=     8 aa     -1.55661       -0.560373         1.18266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39757861     iterations=     7 aa    -0.755785         2.18578         2.33711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89876985     iterations=    15 aa     0.680768E-03    0.943028         1.48893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07598544     iterations=    11 aa      2.11285         1.22308        0.457590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35400454     iterations=    10 aa      2.59288       -0.710263       -0.686921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87525341     iterations=    12 aa     -2.10949       -0.658398       -0.546163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67500201     iterations=    20 aa     0.320779E-01    0.926392        -1.62003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87478815     iterations=    21 aa      1.09182        -2.23635         1.11579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89876985     iterations=     8 aa     0.307575        -2.46167        0.896279    
guidesymopt> BEST orientation guidesym value     -20.92354717     for aa     -1.747085461         2.021343097         1.206684657     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1124064     RMS=    0.6672478221E-02
guidesymcheck> mean and sd:         0.4376597413        0.3177796715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4268948023        1.4268948023       -3.2583862680
guidesymcheck> mean and sd:         0.4499892217        0.3564212290 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.9296324626        3.1374924715       -3.5253757110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17453 E=    -120.890801731888     steps=  100 RMS= 0.76210E-02 Markov E=    -121.112406448749     t=     1069.9
guidesymopt> initial guidesym value for identity orientation=    -19.73838545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17724776    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35815009     iterations=     8 aa    -0.152563        0.884161        -1.15213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93669257     iterations=     9 aa     -2.27641        -2.09112       -0.213932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07410936     iterations=     9 aa     -1.49366         2.10221       -0.154962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29415132     iterations=    14 aa      2.08851       -0.707498        0.615898    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39821215     iterations=    20 aa    -0.654580        -2.10971        0.606977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93669257     iterations=    10 aa    -0.142517        0.661468E-01     1.38929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16085962     iterations=     9 aa     0.931135        -1.18316        -1.11510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29415132     iterations=    13 aa     0.146153        -2.23026       -0.734761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17724776     iterations=     8 aa     -1.14162       -0.120568        -1.17863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15955752     iterations=    12 aa      1.23139         1.30729         1.61192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21473886     iterations=    13 aa      1.83542         1.60562        -1.99526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88292530     iterations=    10 aa     -1.98983       -0.343510E-01    -2.10819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35815009     iterations=     9 aa    -0.636133        0.556303        0.124907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98014553     iterations=     6 aa    -0.496989         1.45752        -2.04290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28577477     iterations=    17 aa     -2.35783       -0.271882       -0.880379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05799797     iterations=    15 aa    -0.558566        -2.77518        0.432225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17724776     iterations=    16 aa     -1.13694         1.07080        -2.62077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72467290     iterations=     8 aa     -1.59450        -2.11291        0.658450    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.45309192     iterations=     7 aa      1.15363        -2.11389         1.58332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35815009     iterations=    11 aa     0.485881        0.978956        -2.30587    
guidesymopt> BEST orientation guidesym value     -20.45309192     for aa      1.153625801        -2.113887789         1.583324816     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8908017     RMS=    0.7620967767E-02
guidesymcheck> mean and sd:         0.4510733828        0.3364826649 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.6532251380        1.6532251380       -3.6515985515
      48        2.0280923048        2.0280923048       -3.6515100161
guidesymcheck> suggest replacing atom       48 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17454 E=     -120.6473056683 steps=   72 RMS= 0.70146E-02                               t=     1070.0
guidesymcheck> suggest replacing atom       44 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17455 E=     -119.8407235138 steps=   99 RMS= 0.61469E-02                               t=     1070.0
guidesymcheck> mean and sd:         0.4885808603        0.3493545460 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8302901786        1.8716986076       -3.8147362742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17456 E=    -119.642277308548     steps=   60 RMS= 0.58007E-02 Markov E=    -120.890801731888     t=     1070.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17457 E=    -120.872013409121     steps=   66 RMS= 0.70849E-02 Markov E=    -120.890801731888     t=     1070.1
guidesymopt> initial guidesym value for identity orientation=    -19.72950087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35709400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35709400     iterations=    11 aa     0.406353       -0.886294       -0.736284    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46547969     iterations=    13 aa      2.04898         1.08510       -0.435405    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55006257     iterations=     7 aa      1.71533        -2.09962         1.46726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87693666     iterations=    19 aa    -0.388533       -0.657324        -1.04984    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55006257     iterations=    18 aa     0.432891        0.920082        0.703121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20525695     iterations=    12 aa     0.212766        -1.41317       -0.960089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26819427     iterations=     9 aa     -1.44563       -0.494889        0.636597    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57884497     iterations=    25 aa      1.46677        0.656612        -3.42113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20525695     iterations=     8 aa      1.57008        0.333601         1.72358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55006257     iterations=    20 aa     0.783771        0.612573       -0.152667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80372784     iterations=     5 aa      2.08523         1.09382        0.952186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26819427     iterations=     9 aa     -1.37828        0.651394       -0.602451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16862802     iterations=    12 aa     0.305319        0.251509        0.424561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26819427     iterations=     8 aa      1.59913       -0.427053       -0.296320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55006257     iterations=    30 aa     -2.25526         1.02879        -1.23998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46547969     iterations=    13 aa      2.39634        0.305292       -0.781993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20525695     iterations=    22 aa     -1.94296        0.307174E-01     1.16177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35709400     iterations=    22 aa     -1.82324         1.22360        0.169513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16867984     iterations=    17 aa     -1.81787        -2.51927        0.584088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99235365     iterations=    11 aa      2.37635       -0.891986       -0.366707E-01
guidesymopt> BEST orientation guidesym value     -20.57884497     for aa      1.466771028        0.6566118460        -3.421132002     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8720134     RMS=    0.7084885880E-02
guidesymcheck> mean and sd:         0.4472944351        0.2992786560 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4546845748        0.3155259566 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17458 E=    -120.623069832745     steps=  136 RMS= 0.76310E-02 Markov E=    -120.872013409121     t=     1070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17459 E=    -120.509320125029     steps=   82 RMS= 0.42692E-02 Markov E=    -120.872013409121     t=     1070.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17460 E=    -120.935593852773     steps=   93 RMS= 0.75689E-02 Markov E=    -120.872013409121     t=     1070.3
guidesymopt> initial guidesym value for identity orientation=    -19.93806966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35983471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15546952     iterations=    13 aa      2.61063        0.819739       -0.108265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93784410     iterations=     9 aa     -1.43956        -1.71217       -0.544848    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85085808     iterations=    14 aa      1.68083        -1.97489        -2.15822    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37852729     iterations=    14 aa     -1.08267       -0.796999E-01    -1.02754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15986458     iterations=    10 aa     0.702532        -1.15493       -0.321137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16298252     iterations=    14 aa     0.881851E-02   -0.406202        -1.58996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32459571     iterations=     9 aa      1.14192         1.56894        -1.09544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27816294     iterations=    20 aa      1.18253         2.20705        -2.40414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35983471     iterations=    17 aa     0.943137       -0.211091         1.00676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15546952     iterations=     9 aa     -1.70497         2.60088        0.645464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27816294     iterations=    12 aa      1.53902        0.566010        0.949428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15546952     iterations=    17 aa      1.99813         1.87604        0.145963    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49586363     iterations=    14 aa     -2.09896        0.681174        -1.29531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16298252     iterations=     9 aa    -0.311866       -0.429697        -2.86359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85341600     iterations=    10 aa      2.33341        -1.27021        0.821668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36877601     iterations=    21 aa    -0.443317        -2.24315        0.446646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16298252     iterations=    14 aa     0.215553         2.87830       -0.416760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15082315     iterations=    11 aa      1.48458         2.79283       -0.268373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35983471     iterations=     9 aa     -1.56274         1.57604       -0.280474E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32459571     iterations=     7 aa      1.40794         1.42748        -1.28753    
guidesymopt> BEST orientation guidesym value     -20.49586363     for aa     -2.098959909        0.6811740488        -1.295313811     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9355939     RMS=    0.7568896107E-02
guidesymcheck> mean and sd:         0.4933409824        0.4018545119 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.0015749827        2.0015749827       -3.7696560484
      23        2.3098009363        2.3098009363       -3.3979151455
guidesymcheck> suggest replacing atom       23 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17461 E=     -120.3302867662 steps=   93 RMS= 0.75843E-02                               t=     1070.4
guidesymcheck> suggest replacing atom       48 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17462 E=     -119.9650828797 steps=  115 RMS= 0.46536E-02                               t=     1070.5
guidesymcheck> mean and sd:         0.4888632167        0.3700166461 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.6094853069        2.1777072861       -3.9204342323
      49        2.0309342372        2.0536853420       -3.9251078777
guidesymcheck> suggest replacing atom       49 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17463 E=     -119.5958607645 steps=   99 RMS= 0.57103E-02                               t=     1070.5
guidesymcheck> suggest replacing atom       47 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17464 E=     -120.2519220386 steps=  110 RMS= 0.74647E-02                               t=     1070.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17465 E=    -119.766722401215     steps=   85 RMS= 0.73151E-02 Markov E=    -120.935593852773     t=     1070.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17466 E=    -119.965132094216     steps=   84 RMS= 0.79658E-02 Markov E=    -120.935593852773     t=     1070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17467 E=    -120.937319534562     steps=   75 RMS= 0.78722E-02 Markov E=    -120.935593852773     t=     1070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17468 E=    -121.002724157264     steps=   75 RMS= 0.74359E-02 Markov E=    -120.937319534562     t=     1070.8
guidesymopt> initial guidesym value for identity orientation=    -19.77963455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55061635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27631375     iterations=    12 aa    -0.875422E-01     2.31074       -0.783296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95560819     iterations=    21 aa      1.29943        -1.35929         1.03389    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08476700     iterations=    22 aa      1.30009        -1.35288        -1.47156    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95560819     iterations=    14 aa     -1.30318        -1.38928        -1.12259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02034467     iterations=    12 aa     0.641971        0.384619         2.45121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20855455     iterations=    19 aa    -0.495674       -0.906051        0.699739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90654744     iterations=     9 aa      2.22678        -1.27101        -1.88577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27631375     iterations=    16 aa      1.07010        0.707643E-01     1.60809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90654744     iterations=    10 aa      2.22091        -1.30804        -1.89462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27689698     iterations=    13 aa     -1.16699        0.504492        -2.28383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08476700     iterations=    12 aa      1.02414        -1.73406        -1.77121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29603258     iterations=     7 aa      1.84967        0.206991         2.38769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04135344     iterations=     6 aa    -0.280530        -1.45790        -1.15786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27631375     iterations=    12 aa     -2.34057        0.273165E-01    0.861934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02098991     iterations=    11 aa      2.25856         1.80473       -0.128287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02866378     iterations=     7 aa     -1.34681       -0.439492        0.910820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29603258     iterations=    14 aa      2.27411        0.693053        -1.83674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05326607     iterations=    13 aa    -0.574217       -0.281832         1.42212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27631375     iterations=    12 aa     -1.97303         1.01524        0.376247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01047568     iterations=    15 aa     0.449571        -1.52630        -1.76488    
guidesymopt> BEST orientation guidesym value     -20.55061635     for aa     0.1315681375E-01     1.036111533         1.443409310     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0027242     RMS=    0.7435887514E-02
guidesymcheck> mean and sd:         0.4639378542        0.3089171863 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4314894767        1.4314894767       -3.2745472745
      27        1.4412307755        1.4412307755       -3.7485137817
guidesymcheck> suggest replacing atom       27 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17469 E=     -120.6414205327 steps=   87 RMS= 0.69118E-02                               t=     1070.9
guidesymcheck> suggest replacing atom       40 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17470 E=     -120.5085857109 steps=   84 RMS= 0.67166E-02                               t=     1070.9
guidesymcheck> mean and sd:         0.4756645817        0.3460146298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.7523264116        3.1838158883       -2.0102587630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17471 E=    -120.023366429053     steps=  140 RMS= 0.58165E-02 Markov E=    -121.002724157264     t=     1071.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17472 E=    -121.011883480828     steps=   59 RMS= 0.62229E-02 Markov E=    -121.002724157264     t=     1071.0
guidesymopt> initial guidesym value for identity orientation=    -19.78965865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53495025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24500165     iterations=     8 aa    -0.883078        0.560244        0.574262    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53495025     iterations=    13 aa     0.650205        0.711694        0.265263E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22421978     iterations=    13 aa      1.38798       -0.610909       -0.199841    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53495025     iterations=     9 aa    -0.287162         1.09849         1.83840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47842454     iterations=    12 aa    -0.791898       -0.611150       -0.134891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97636502     iterations=    16 aa     -1.32917       -0.740448        0.451635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14668340     iterations=    12 aa     0.944645         1.94511        -1.61238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99141530     iterations=     9 aa    -0.214041       -0.174687       -0.856424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27048421     iterations=    17 aa    -0.191016        -1.08892        -1.72746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37369741     iterations=    10 aa     0.793978        0.891454        -2.86925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47842454     iterations=    12 aa     0.969778         1.94646        0.437733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22421978     iterations=    13 aa      1.40151        0.939809         1.37842    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53495025     iterations=    25 aa     -1.40665         2.76404        -1.52662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47842454     iterations=    30 aa     -1.66297         2.12930         1.47162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17173039     iterations=     7 aa     -1.81489       -0.100159        0.726679    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.53495025     iterations=     9 aa     -1.56363        -1.51632       -0.524900E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21882773     iterations=     9 aa     0.713466         2.10358        0.205792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37369741     iterations=    13 aa    -0.114726        -2.51443       -0.800568    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53495025     iterations=     9 aa     0.424629        0.881163        0.562580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07059101     iterations=     8 aa    -0.514069       -0.225970         1.27491    
guidesymopt> BEST orientation guidesym value     -20.53495025     for aa     0.6502046000        0.7116942856        0.2652628522E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0118835     RMS=    0.6222947464E-02
guidesymcheck> mean and sd:         0.4768997466        0.3135649129 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5026497866        0.3783730297 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.7206766152        2.6515268731       -3.2818094808
      50        1.8622306990        3.1581113331       -2.8868303061
guidesymcheck> suggest replacing atom       50 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17473 E=     -120.9924223573 steps=   71 RMS= 0.75369E-02                               t=     1071.1
guidesymcheck> suggest replacing atom       40 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17474 E=     -120.7771758431 steps=   82 RMS= 0.60615E-02                               t=     1071.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17475 E=    -120.439292027844     steps=  148 RMS= 0.72283E-02 Markov E=    -121.011883480828     t=     1071.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17476 E=    -121.037278632462     steps=  125 RMS= 0.79567E-02 Markov E=    -121.011883480828     t=     1071.3
guidesymopt> initial guidesym value for identity orientation=    -19.89859498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08930565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20097068     iterations=     7 aa     -1.33041       -0.926588        -1.93213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17860489     iterations=    15 aa     0.120799        0.556772E-01     1.15175    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39616102     iterations=    10 aa      2.40637        0.252443       -0.528472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17860489     iterations=     7 aa     -2.86096       -0.994019        0.879276E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05675129     iterations=     9 aa     0.501809E-01     1.29734        0.392935    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56964813     iterations=    14 aa      2.10968        0.638456       -0.478431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40977392     iterations=    10 aa    -0.560224        -1.07136        -2.29350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41879502     iterations=    19 aa    -0.343687        0.720391       -0.650293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20097068     iterations=    11 aa     0.911793        -1.02273        0.872246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07390577     iterations=    20 aa      1.33084         1.16044         1.31437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91138960     iterations=     5 aa     0.222351         1.33946        -2.21312    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63164829     iterations=    27 aa      2.01058        -1.88845         1.53680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17860489     iterations=    10 aa     -2.92036       -0.789739        0.757387E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63164829     iterations=    11 aa      1.16923       -0.681653        -2.35773    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56964813     iterations=    13 aa     -2.19112         1.89723         1.52582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16384796     iterations=    10 aa     -2.01103       -0.515451         1.44880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20097068     iterations=    11 aa      1.87575         1.15882        -1.60904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12001289     iterations=    11 aa     -1.59851        -2.22003        0.164805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40977392     iterations=     9 aa      2.17880         1.86418        -1.43650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15632464     iterations=     9 aa     0.993619        -1.47517        0.829456    
guidesymopt> BEST orientation guidesym value     -20.63164829     for aa      1.169228278       -0.6816528970        -2.357725191     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0372786     RMS=    0.7956669408E-02
guidesymcheck> mean and sd:         0.4987282117        0.3586232833 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4844451197        0.3551138915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6642399828        2.0801016781       -2.6324189112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17477 E=    -120.035760073633     steps=  108 RMS= 0.50960E-02 Markov E=    -121.037278632462     t=     1071.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17478 E=    -121.036736313427     steps=   58 RMS= 0.54802E-02 Markov E=    -121.037278632462     t=     1071.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17479 E=    -120.933675186864     steps=  119 RMS= 0.79823E-02 Markov E=    -121.036736313427     t=     1071.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17480 E=    -121.034075911772     steps=  100 RMS= 0.72283E-02 Markov E=    -121.036736313427     t=     1071.6
guidesymopt> initial guidesym value for identity orientation=    -20.16690770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90029024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08805678     iterations=     7 aa    -0.345464        0.278432         2.45003    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83071827     iterations=    18 aa     0.786661         2.07553        0.636970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78570548     iterations=    19 aa      2.04368       -0.632985        0.604401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23664556     iterations=    12 aa     0.202177         1.97393        -1.25942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77195129     iterations=    10 aa     0.815094E-01    -2.32282       -0.771623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83071827     iterations=    18 aa    -0.382191         2.39445         1.15826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21780857     iterations=    11 aa    -0.991707E-01    0.469579         2.55286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21829847     iterations=     8 aa     0.620583        -1.62405        -1.45220    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93702580     iterations=    11 aa      1.79055         1.20417        -2.11923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83071827     iterations=    13 aa      1.36543         1.67472        0.274076    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90029024     iterations=    12 aa     -1.56792        -1.53465       -0.394551E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21780857     iterations=    21 aa     -2.57082        -1.07063       -0.452958E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56546787     iterations=    14 aa      2.43523        0.473543E-01   -0.562195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78570548     iterations=    15 aa     -1.03297        -2.20694        -1.33449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56546787     iterations=    12 aa      1.54151        -2.51666        -1.21310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78570548     iterations=    19 aa      2.27624        0.473744         1.15320    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90029024     iterations=    12 aa     0.526752        0.793533        0.323356    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90029024     iterations=    14 aa     -1.61430        -1.48679       -0.736120E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90029024     iterations=    16 aa      1.49032        -2.17683         1.32364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77195129     iterations=    12 aa     0.998028        -1.98894       -0.318810    
guidesymopt> BEST orientation guidesym value     -20.90029024     for aa     0.3146536128E-01     1.031153461         1.342037304     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0340759     RMS=    0.7228312017E-02
guidesymcheck> mean and sd:         0.4865102949        0.3647898603 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4680621483        0.3427338570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17481 E=    -121.034039108297     steps=   67 RMS= 0.75297E-02 Markov E=    -121.034075911772     t=     1071.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17482 E=    -119.948117236429     steps=   59 RMS= 0.78805E-02 Markov E=    -121.034039108297     t=     1071.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17483 E=    -119.721664980480     steps=   94 RMS= 0.76175E-02 Markov E=    -121.034039108297     t=     1071.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17484 E=    -119.551366988194     steps=  136 RMS= 0.70744E-02 Markov E=    -121.034039108297     t=     1071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17485 E=    -120.339950425107     steps=  108 RMS= 0.75140E-02 Markov E=    -121.034039108297     t=     1071.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17486 E=    -120.201111575114     steps=  160 RMS= 0.73913E-02 Markov E=    -121.034039108297     t=     1072.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17487 E=    -119.567655652437     steps=   87 RMS= 0.74458E-02 Markov E=    -121.034039108297     t=     1072.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17488 E=    -118.898868118325     steps=  126 RMS= 0.67831E-02 Markov E=    -121.034039108297     t=     1072.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17489 E=    -121.000536339723     steps=  108 RMS= 0.74333E-02 Markov E=    -121.034039108297     t=     1072.2
guidesymopt> initial guidesym value for identity orientation=    -20.02757800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73888003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21919711     iterations=    10 aa     -1.12608        0.763690       -0.964240    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81160677     iterations=    14 aa     -1.12868       -0.505856E-02    -1.37501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42064216     iterations=     9 aa      1.97349       -0.778097        0.405082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56539235     iterations=    10 aa     -1.98078         1.03721        0.265872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21919711     iterations=     9 aa     -1.26290        0.340521       -0.401171    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81160677     iterations=    14 aa     -1.14843        0.804216        -2.42901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56539235     iterations=    13 aa     -2.20973        -1.39643         1.24208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21785341     iterations=    21 aa      1.95846         1.95238        0.796184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39453442     iterations=     8 aa    -0.911588        0.201546        0.994033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06622361     iterations=     5 aa     -1.51464        0.285507E-02     2.28322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28812419     iterations=    14 aa    -0.759166       -0.684140         2.77033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42064216     iterations=    19 aa      1.85179        -1.00294        0.261066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09624544     iterations=     9 aa     0.986767E-01   -0.150995        0.539580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73888003     iterations=    16 aa    -0.759010         1.03345         2.45141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39453442     iterations=     4 aa    -0.702480        0.551767        0.160555    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81160677     iterations=    15 aa      1.12345         1.80370        0.295188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42064216     iterations=    14 aa     -1.06293        0.230456        0.903141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42064216     iterations=    15 aa     -1.17340       -0.297711         1.72104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21785341     iterations=    15 aa     -1.61583        -2.66539       -0.974397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56539235     iterations=    12 aa     -1.09249         1.96509       -0.369144    
guidesymopt> BEST orientation guidesym value     -20.81160677     for aa     -1.148434836        0.8042164661        -2.429007436     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0005363     RMS=    0.7433335807E-02
guidesymcheck> mean and sd:         0.4366690639        0.2998519769 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4485281064        0.3082728589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17490 E=    -120.119372176637     steps=   81 RMS= 0.42444E-02 Markov E=    -121.000536339723     t=     1072.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17491 E=    -121.064986726084     steps=  108 RMS= 0.79018E-02 Markov E=    -121.000536339723     t=     1072.3
guidesymopt> initial guidesym value for identity orientation=    -20.42151322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51228208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47683670     iterations=     5 aa      1.38521        -1.28480        -1.58888    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41991032     iterations=     8 aa    -0.341229E-01    -1.09091        0.911392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36724254     iterations=    19 aa      1.69781        -1.87142       -0.302410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29922457     iterations=    10 aa     0.504440       -0.235327E-01    -1.28150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27306820     iterations=    17 aa    -0.923760         2.14386        -1.33727    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63177129     iterations=    20 aa     -1.44702        -2.01793        -1.71353    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79177801     iterations=    15 aa     0.612789        0.679442        0.233479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63177129     iterations=     9 aa      1.68054       -0.965369        0.280611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58530324     iterations=    10 aa     -1.01019       -0.313133         1.92640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47683670     iterations=     8 aa      1.34269        -1.36708        -1.65050    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81030612     iterations=    17 aa    -0.307698        -2.25793        0.619818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26499686     iterations=    13 aa      1.40619        -1.53647        0.179674    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89007592     iterations=    17 aa    -0.526546         2.27420       -0.729934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29922457     iterations=     8 aa     -1.11470        -2.47988        0.335716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27930398     iterations=     8 aa      1.16011        -1.18044        -1.95399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69676746     iterations=     8 aa     -1.17360        0.320059        -1.88955    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89007592     iterations=    12 aa     -2.34763       -0.413985        0.865007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63177129     iterations=    12 aa      1.14598        -1.56254       -0.275791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66188866     iterations=    13 aa     0.233279E-01   -0.744944        -1.58840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47683670     iterations=     7 aa    -0.882408         1.86482        -2.14073    
guidesymopt> BEST orientation guidesym value     -20.89007592     for aa     -2.347626649       -0.4139846860        0.8650066447     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0649867     RMS=    0.7901752842E-02
guidesymcheck> mean and sd:         0.4547309862        0.3303732617 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498653581        0.3441908685 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.6734915903        1.9686476960       -3.5322745674
      61        1.6885650043        1.8603527355       -3.6468680168
guidesymcheck> suggest replacing atom       61 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17492 E=     -119.4612469975 steps=   57 RMS= 0.79703E-02                               t=     1072.4
guidesymcheck> suggest replacing atom        6 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17493 E=     -119.9052258200 steps=  103 RMS= 0.66344E-02                               t=     1072.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17494 E=    -119.945155287420     steps=  127 RMS= 0.68363E-02 Markov E=    -121.064986726084     t=     1072.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17495 E=    -120.662486899628     steps=  136 RMS= 0.41002E-02 Markov E=    -121.064986726084     t=     1072.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17496 E=    -119.802860710127     steps=  114 RMS= 0.72999E-02 Markov E=    -121.064986726084     t=     1072.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17497 E=    -120.108770756273     steps=  152 RMS= 0.78978E-02 Markov E=    -121.064986726084     t=     1072.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17498 E=    -121.271517940577     steps=   65 RMS= 0.72493E-02 Markov E=    -121.064986726084     t=     1072.8
guidesymopt> initial guidesym value for identity orientation=    -20.41556637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47618829    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53159235     iterations=     8 aa     0.938085         1.45971        -2.40127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33517957     iterations=     7 aa     0.521830        -1.07484        0.276749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43997027     iterations=    11 aa    -0.403209         1.29827         1.84147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24357239     iterations=    18 aa     -1.37532        -1.88234        0.992386    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76836343     iterations=     9 aa      2.18981        -1.09304        -1.16877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47618829     iterations=    12 aa     -3.22881       -0.959695E-01    0.369926E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19610077     iterations=     8 aa    -0.401443         1.07196       -0.137657E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76836343     iterations=    11 aa    -0.622112       -0.773666        0.466409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44768088     iterations=    16 aa    -0.768613       -0.855445        -3.06361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19610077     iterations=    14 aa      2.45622        0.557785         1.60622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69462100     iterations=    13 aa     0.409471         2.45504        -1.10504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69462100     iterations=    22 aa     -2.32969       -0.478300        0.895084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69462100     iterations=    20 aa    -0.471000         2.28260       -0.770081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69462100     iterations=     9 aa     0.859916       -0.372924        0.441140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23087231     iterations=    16 aa    -0.324796        -1.60727        -1.60809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46776141     iterations=    18 aa     0.274966        -2.31992       -0.753792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20201988     iterations=    10 aa      1.16687        -1.51203        0.954524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70854333     iterations=    11 aa     0.712186        0.523536       -0.993981E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53159235     iterations=    15 aa    -0.280427         1.30463        -1.16481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47618829     iterations=    10 aa      2.64771         1.51853        0.331632E-01
guidesymopt> BEST orientation guidesym value     -20.76836343     for aa      2.189813392        -1.093040017        -1.168768571     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2715179     RMS=    0.7249262554E-02
guidesymcheck> mean and sd:         0.5190473120        0.4220382443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0102155181        2.0102155181       -3.6512382448
guidesymcheck> mean and sd:         0.5158900536        0.4185963663 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17499 E=    -120.919761061376     steps=  136 RMS= 0.79840E-02 Markov E=    -121.271517940577     t=     1072.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17500 E=    -120.971130139900     steps=  183 RMS= 0.57705E-02 Markov E=    -121.271517940577     t=     1073.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17501 E=    -120.448953522603     steps=  197 RMS= 0.79870E-02 Markov E=    -121.271517940577     t=     1073.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17502 E=    -119.078001644008     steps=  161 RMS= 0.74336E-02 Markov E=    -121.271517940577     t=     1073.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17503 E=    -119.636233525222     steps=  116 RMS= 0.76831E-02 Markov E=    -121.271517940577     t=     1073.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17504 E=    -121.283843553641     steps=   89 RMS= 0.73705E-02 Markov E=    -121.271517940577     t=     1073.4
guidesymopt> initial guidesym value for identity orientation=    -20.36763446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93100010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65342173     iterations=    14 aa      1.99951        -1.07606        0.258931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40859530     iterations=    10 aa     0.166329E-01     1.38447        -1.56076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40859530     iterations=     8 aa      2.06095        0.356435         1.09489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96620848     iterations=    10 aa      1.13885         1.17409        -1.70932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15579479     iterations=     7 aa      1.00393        -1.65884        0.787032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56981233     iterations=    14 aa     -1.05769       -0.385084        -1.35032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33384830     iterations=     8 aa      1.85047         1.01890        -1.63876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73253541     iterations=    17 aa     -1.36801         1.77352       -0.208466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73253541     iterations=    10 aa     -1.96258        -1.95836         1.35349    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93100010     iterations=    15 aa      1.71395        -2.14301        -1.56504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56981233     iterations=    16 aa      1.24400       -0.791413         2.59026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40859842     iterations=    12 aa     0.103058         1.30852        -2.42681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65342173     iterations=     9 aa    -0.991741       -0.145599         1.63638    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93100010     iterations=    15 aa     0.333900        -1.23269         2.03725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56981233     iterations=    25 aa      1.36514       -0.715811         2.71954    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93100010     iterations=    11 aa      1.80526         1.09201       -0.177700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40859842     iterations=    25 aa      1.07506        -2.05033       -0.870871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51784919     iterations=     7 aa     -1.25374         1.51275        -1.84645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18717116     iterations=     8 aa     0.966762E-01    0.501530         1.43092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40859530     iterations=     9 aa      1.27987         1.37289        -2.67405    
guidesymopt> BEST orientation guidesym value     -20.93100010     for aa      1.555733403         1.418493644        0.5651086982E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2838436     RMS=    0.7370479985E-02
guidesymcheck> mean and sd:         0.4723670545        0.3987202140 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4947163908        0.4372034421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17505 E=    -120.649660602304     steps=   93 RMS= 0.78909E-02 Markov E=    -121.283843553641     t=     1073.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17506 E=    -121.275112138945     steps=   64 RMS= 0.69137E-02 Markov E=    -121.283843553641     t=     1073.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17507 E=    -119.457558197366     steps=   92 RMS= 0.74042E-02 Markov E=    -121.283843553641     t=     1073.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17508 E=    -119.574594156035     steps=   62 RMS= 0.73547E-02 Markov E=    -121.283843553641     t=     1073.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17509 E=    -120.045660472064     steps=  141 RMS= 0.66370E-02 Markov E=    -121.283843553641     t=     1073.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17510 E=    -119.869988331723     steps=   67 RMS= 0.78384E-02 Markov E=    -121.283843553641     t=     1073.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17511 E=    -119.886716987022     steps=   72 RMS= 0.42741E-02 Markov E=    -121.283843553641     t=     1073.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17512 E=    -121.266442436108     steps=   75 RMS= 0.64949E-02 Markov E=    -121.283843553641     t=     1073.8
guidesymopt> initial guidesym value for identity orientation=    -20.31033883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84633972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18048942     iterations=    10 aa      1.38630         2.11154         1.62878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50785569     iterations=     9 aa     0.589746        0.376613         2.34847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12750028     iterations=     7 aa     -1.43282       -0.906007        -1.14840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38413552     iterations=     6 aa     0.899639        -1.97549         1.30272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56171137     iterations=     9 aa      2.51272       -0.469998       -0.794563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48719230     iterations=     9 aa    -0.367642         2.00028         2.03179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50785569     iterations=     8 aa     -1.73888         1.93892       -0.141890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18503819     iterations=     8 aa     0.647738        -1.86262        0.603814    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17682047     iterations=    10 aa      1.24444        0.598249        0.921819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77833118     iterations=    14 aa     0.479850        0.816379        0.412888    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95702935     iterations=    15 aa      1.39497         1.56255        0.174598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64889258     iterations=    12 aa      2.59901       -0.226756        -1.11503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17682047     iterations=     7 aa     -1.62960        0.890788       -0.565784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60425146     iterations=    36 aa      2.14241         1.58144         1.29008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18503819     iterations=     8 aa     0.835182        0.973732        -1.02212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80480126     iterations=    13 aa     0.246924        -1.10687        -1.46844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84633972     iterations=     7 aa    -0.443220        -1.07247        -2.24544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77833118     iterations=     8 aa      1.99532        -1.94536         1.41460    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95702935     iterations=     7 aa      2.22197       -0.713285        -1.14583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77833118     iterations=    16 aa     0.540813        0.772056        0.265609    
guidesymopt> BEST orientation guidesym value     -20.95702935     for aa      2.221970257       -0.7132853608        -1.145828729     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2664424     RMS=    0.6494887388E-02
guidesymcheck> mean and sd:         0.4739853780        0.4104415855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0595250219        2.0595250219       -3.1822909153
guidesymcheck> mean and sd:         0.5162186390        0.4485198385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9803749031        2.0196439520       -3.3696000050
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17513 E=    -120.571872641098     steps=   92 RMS= 0.78496E-02 Markov E=    -121.266442436108     t=     1073.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17514 E=    -120.354157717148     steps=   84 RMS= 0.74196E-02 Markov E=    -121.266442436108     t=     1073.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17515 E=    -120.720700813977     steps=   57 RMS= 0.79429E-02 Markov E=    -121.266442436108     t=     1074.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17516 E=    -120.767739940831     steps=  114 RMS= 0.63136E-02 Markov E=    -121.266442436108     t=     1074.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17517 E=    -121.274774041256     steps=   84 RMS= 0.74296E-02 Markov E=    -121.266442436108     t=     1074.1
guidesymopt> initial guidesym value for identity orientation=    -20.28034275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37111366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24651976     iterations=    18 aa     0.551691         2.30841       -0.199798    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70930578     iterations=     6 aa     0.715143        0.604050       -0.247122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27958171     iterations=     7 aa      1.07812        -2.73066        0.645245    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70930578     iterations=    12 aa      1.08406       -0.745932        -2.58834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43947605     iterations=     8 aa     -1.14527         2.35846       -0.325735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20213054     iterations=     8 aa      1.54200         2.63894       -0.199078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47613912     iterations=    17 aa     -1.55590        0.810390        -1.29797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61226763     iterations=     8 aa     -1.02053       -0.530487         2.19881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43947605     iterations=     8 aa    -0.445043       -0.685112        -2.84891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64089577     iterations=     9 aa      1.99991         1.22445       -0.580522    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81539958     iterations=    11 aa      1.06825        0.600489         1.87733    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98764952     iterations=     9 aa     0.857372        -1.23404         2.57006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43267790     iterations=     6 aa      1.78884        0.712874E-02   -0.662449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26943525     iterations=    11 aa      2.12648        -1.27152       -0.244244E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64089577     iterations=     9 aa    -0.222176       -0.843873        0.374054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81539958     iterations=    19 aa      1.09095        0.437321         1.64969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19915748     iterations=    10 aa      2.57788       -0.157559         1.80811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09762898     iterations=    13 aa    -0.847600        0.608396         1.67725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82168529     iterations=     8 aa    -0.785431        -1.06350        -2.66578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47227731     iterations=     8 aa    -0.334186         1.06471       -0.626716    
guidesymopt> BEST orientation guidesym value     -20.98764952     for aa     0.8573723211        -1.234043313         2.570062549     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2747740     RMS=    0.7429560767E-02
guidesymcheck> mean and sd:         0.5122639936        0.4420647208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9301704899        1.9301704899       -3.3348151932
guidesymcheck> mean and sd:         0.4737600793        0.4088745597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9763647473        2.0355409382       -3.2492195350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17518 E=    -120.385622298534     steps=   61 RMS= 0.71571E-02 Markov E=    -121.274774041256     t=     1074.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17519 E=    -121.276681881667     steps=   54 RMS= 0.46246E-02 Markov E=    -121.274774041256     t=     1074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17520 E=    -119.447002641243     steps=   93 RMS= 0.59060E-02 Markov E=    -121.276681881667     t=     1074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17521 E=    -120.716411120807     steps=   96 RMS= 0.53685E-02 Markov E=    -121.276681881667     t=     1074.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17522 E=    -121.062598965939     steps=   67 RMS= 0.76218E-02 Markov E=    -121.276681881667     t=     1074.3
guidesymopt> initial guidesym value for identity orientation=    -20.15350059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68197626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41780227     iterations=     9 aa     0.609751        0.356590         2.26107    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84235635     iterations=    14 aa      1.66986        -2.26304        -1.61211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20503109     iterations=     9 aa     0.461945         1.17472        -1.52835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41780227     iterations=    11 aa    -0.214117       -0.693707        -2.38214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07772068     iterations=     8 aa    -0.167771         1.80549        -2.06420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51870956     iterations=     6 aa     0.793396       -0.787583         2.25860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70746943     iterations=    10 aa    -0.194486         1.03105         1.71467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45125091     iterations=    16 aa    -0.973815        0.171470         1.00409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07647191     iterations=     7 aa    -0.534252         2.15634        -1.65102    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84235635     iterations=    11 aa     0.157947E-01     2.25773        0.957823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70746943     iterations=    12 aa    -0.426606         1.04106         2.07625    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84235635     iterations=    13 aa    -0.118080        -1.13003         1.31601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14705762     iterations=    10 aa     -1.36119        0.689311         1.97987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70746943     iterations=     9 aa     0.922741        0.257813        -1.02659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51870956     iterations=    12 aa    -0.416969         2.31659        0.633454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18754133     iterations=    13 aa    -0.424826        -1.41792         2.80111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45125091     iterations=    17 aa     -1.01318       -0.823526         2.52232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70746943     iterations=     9 aa      1.48419        -2.19713         1.26658    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84235635     iterations=    17 aa    -0.768707         2.29639         1.27778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04401415     iterations=     6 aa     0.467095        0.895416        -1.11870    
guidesymopt> BEST orientation guidesym value     -20.84235635     for aa      1.669859402        -2.263044851        -1.612114735     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0625990     RMS=    0.7621785470E-02
guidesymcheck> mean and sd:         0.4460792402        0.3674859348 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.5799378757        1.5799378757       -3.6824258375
      53        1.6065953597        1.6065953597       -3.1705938407
guidesymcheck> suggest replacing atom       53 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17523 E=     -120.4824603942 steps=   76 RMS= 0.67862E-02                               t=     1074.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17524 E=     -120.9558217616 steps=  108 RMS= 0.61214E-02                               t=     1074.5
guidesymcheck> mean and sd:         0.4704649129        0.3875661071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8161800502        1.9785313443       -3.6104657605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17525 E=    -121.056555995786     steps=   83 RMS= 0.77931E-02 Markov E=    -121.062598965939     t=     1074.5
guidesymopt> initial guidesym value for identity orientation=    -20.17773234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35976932    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55746921     iterations=     7 aa     0.651042        0.976722        -2.57562    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49741135     iterations=     9 aa     0.117098       -0.473057        -1.45406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28937686     iterations=     9 aa      1.29431        -1.60979       -0.738790E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55746921     iterations=    12 aa      1.63872        -1.61020       -0.186078E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49388474     iterations=    12 aa      1.80175        0.599562E-01   -0.486733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42289635     iterations=    13 aa      1.04816        -1.76494        0.653180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25759680     iterations=     9 aa     -2.53259        -1.10806       -0.114789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42289635     iterations=    18 aa     -2.08209        -1.00863        -1.36428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42289635     iterations=     8 aa    -0.900403        0.882267         1.35755    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61520661     iterations=    15 aa     -2.07072        0.272470        0.963148    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62406711     iterations=     7 aa    -0.134565       -0.942966         1.10071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55746921     iterations=     6 aa      2.44341        0.666905        0.972282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49388474     iterations=     7 aa     0.176853        -1.74688         2.08143    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80597816     iterations=    13 aa      1.85108        0.933589       -0.416479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51856851     iterations=     8 aa    -0.856527       -0.349986        -1.29109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25759680     iterations=    11 aa    -0.787573E-02    0.448999         1.89411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55406425     iterations=    11 aa      1.85216         1.92551        -1.26377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63845005     iterations=     8 aa     -1.65776        -2.27270         1.51483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42289635     iterations=    12 aa    -0.713184        0.984994         1.06520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49390680     iterations=    14 aa     0.983522E-01     1.18310         1.36859    
guidesymopt> BEST orientation guidesym value     -20.80597816     for aa      1.851079224        0.9335889069       -0.4164788081     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0565560     RMS=    0.7793059948E-02
guidesymcheck> mean and sd:         0.4512300609        0.3694840641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9430684993        1.9430684993       -3.5451985392
guidesymcheck> mean and sd:         0.4443632856        0.3354138606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17526 E=    -120.345841104981     steps=  116 RMS= 0.79897E-02 Markov E=    -121.056555995786     t=     1074.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17527 E=    -120.853804537887     steps=   78 RMS= 0.49370E-02 Markov E=    -121.056555995786     t=     1074.6
guidesymopt> initial guidesym value for identity orientation=    -20.42390555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66798089    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52134552     iterations=     7 aa     0.723025        -1.89982        0.460920    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71961788     iterations=    19 aa      1.56348        -2.08521         1.57156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69903317     iterations=    17 aa    -0.923208        0.129334E-02     1.44974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28980482     iterations=     9 aa    -0.413274        -1.56123         1.07156    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41201771     iterations=    11 aa    -0.805104E-02    -1.60995        0.227807    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85121811     iterations=    11 aa      1.21877       -0.272322        0.831771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44814591     iterations=    12 aa     0.305192        0.634243        0.117079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47289827     iterations=    11 aa    -0.150440E-01    0.437893         1.80958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68659728     iterations=    11 aa     -2.43555         1.11623        0.115227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41335676     iterations=     9 aa     0.303257         1.06343         2.12580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29804996     iterations=    14 aa      1.50318       -0.738080        -1.37642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71961788     iterations=     7 aa    -0.605517         1.27515         2.22990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41201771     iterations=    20 aa     -2.35820       -0.196010E-01     2.40973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21385098     iterations=    13 aa     0.160584         1.74167        -2.06950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59335569     iterations=    11 aa      2.12182        -1.74150        -1.18205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11585618     iterations=    11 aa     0.867292         1.20188         1.63731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69307139     iterations=    16 aa    -0.738414         1.87749       -0.384467    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89648642     iterations=     9 aa     0.394544       -0.994074        -1.03189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77929809     iterations=    13 aa    -0.749110       -0.791142        0.166906E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51292409     iterations=    13 aa     -1.14751        0.358862         1.06967    
guidesymopt> BEST orientation guidesym value     -20.89648642     for aa     0.3945435089       -0.9940743080        -1.031892706     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8538045     RMS=    0.4936997435E-02
guidesymcheck> mean and sd:         0.4614873676        0.3525771610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8621527747        1.8621527747       -3.4508855403
guidesymcheck> mean and sd:         0.5248485271        0.4747028932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.3420354496        2.3700777293       -3.4279964546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17528 E=    -120.853601592493     steps=  100 RMS= 0.64907E-02 Markov E=    -120.853804537887     t=     1074.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17529 E=    -120.078998827936     steps=  122 RMS= 0.54283E-02 Markov E=    -120.853601592493     t=     1074.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17530 E=    -119.245527515423     steps=  144 RMS= 0.69006E-02 Markov E=    -120.853601592493     t=     1074.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17531 E=    -119.988174394323     steps=   67 RMS= 0.72027E-02 Markov E=    -120.853601592493     t=     1074.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17532 E=    -120.184649816360     steps=  115 RMS= 0.63077E-02 Markov E=    -120.853601592493     t=     1075.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17533 E=    -120.825803793807     steps=   65 RMS= 0.67942E-02 Markov E=    -120.853601592493     t=     1075.0
guidesymopt> initial guidesym value for identity orientation=    -20.46674201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79407781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64887241     iterations=     8 aa      2.46191       -0.861417        -1.06198    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86872082     iterations=     7 aa      1.36599        -2.15209         1.51470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56787199     iterations=    22 aa     -1.14752       -0.873864       -0.831351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51210844     iterations=    10 aa    -0.259033        0.489123         2.66326    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01405135     iterations=    13 aa    -0.355345E-01     2.34023        -1.05681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59347531     iterations=     8 aa      1.70184         1.59568       -0.326160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67895077     iterations=    12 aa     0.103546       -0.939832         1.85315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48303913     iterations=    11 aa    -0.371218        0.266399         2.30206    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01405135     iterations=    14 aa     -1.34992        -2.50524         1.57087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79407781     iterations=    15 aa    -0.152811       -0.529380E-01     1.63525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96353367     iterations=    22 aa     -1.32673        -2.45657         1.88070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72628411     iterations=    16 aa     -1.08675        -1.31604        -2.18829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67895077     iterations=    10 aa    -0.838640       -0.115421        -1.04757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86872082     iterations=     9 aa     0.756084E-02    -2.22261        0.995563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50368700     iterations=    10 aa     -2.70181        0.274736       -0.898086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35009627     iterations=     6 aa     -1.44344       -0.646479       -0.239923    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01405135     iterations=    17 aa     0.732097       -0.707705       -0.295373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79407781     iterations=     6 aa    -0.143264        0.292322E-01    0.567839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79407781     iterations=     8 aa    -0.778990E-01    0.130125        -1.08937    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01405135     iterations=    16 aa     -2.21419       -0.132227E-01    0.707234    
guidesymopt> BEST orientation guidesym value     -21.01405135     for aa     -2.214186578       -0.1322269572E-01    0.7072342429     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8258038     RMS=    0.6794246751E-02
guidesymcheck> mean and sd:         0.5107907238        0.4871173947 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        2.0850486013        2.0850486013       -3.5818469312
       7        2.3810964490        2.3810964490       -3.3684368663
guidesymcheck> suggest replacing atom        7 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17534 E=     -119.5836683306 steps=   66 RMS= 0.60602E-02                               t=     1075.1
guidesymcheck> suggest replacing atom       49 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17535 E=     -120.8257174165 steps=   62 RMS= 0.75159E-02                               t=     1075.1
guidesymcheck> mean and sd:         0.4526864497        0.3643402170 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8096576730        1.8657869914       -3.4764321090
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17536 E=    -118.732191086703     steps=  115 RMS= 0.76979E-02 Markov E=    -120.825803793807     t=     1075.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17537 E=    -120.566264127715     steps=   78 RMS= 0.76903E-02 Markov E=    -120.825803793807     t=     1075.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17538 E=    -120.644711377362     steps=   80 RMS= 0.69540E-02 Markov E=    -120.825803793807     t=     1075.3
guidesymopt> initial guidesym value for identity orientation=    -20.58704729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01832036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60203618     iterations=    15 aa     -1.07392        0.902429        -1.86531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76260359     iterations=    12 aa      2.94345        0.364973        0.778098E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60203618     iterations=    16 aa     0.736898         2.00754         1.05421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77730727     iterations=    10 aa    -0.713259        0.876900       -0.661226E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68690370     iterations=    11 aa    -0.459662        -1.43668       -0.771529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76260359     iterations=     8 aa    -0.468046E-01    0.230048        -2.39632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85370187     iterations=     8 aa    -0.334901         1.91949       -0.567319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76260359     iterations=    12 aa    -0.176643       -0.776581E-01     1.16059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59033309     iterations=    13 aa      1.98743       -0.250635        -2.26024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68690370     iterations=    11 aa     0.247304        -1.43976        0.633365E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60203618     iterations=    10 aa     0.238270         2.24661         1.32433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51197245     iterations=     8 aa     -1.43752         2.02079        -1.54343    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93087049     iterations=    11 aa     -1.72606        -1.15465       -0.221155    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75604222     iterations=     8 aa    -0.989978        0.253150         1.10487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62137853     iterations=    12 aa      2.62408        -1.27327         1.11571    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04382449     iterations=    13 aa    -0.615116         2.22099         1.16547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92640418     iterations=    10 aa     0.533325       -0.975781         2.26394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61125166     iterations=    14 aa     -1.23645        0.551301        -1.00807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53218435     iterations=    15 aa     -1.22247        -1.02051        0.242035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75604222     iterations=    11 aa    -0.845130        0.497594        0.589614    
guidesymopt> BEST orientation guidesym value     -21.04382449     for aa    -0.6151156255         2.220992523         1.165465013     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6447114     RMS=    0.6953980261E-02
guidesymcheck> mean and sd:         0.4775564434        0.4093977402 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.7309926457        1.7309926457       -3.5158992030
       7        1.8036379817        1.8036379817       -3.2222674200
guidesymcheck> suggest replacing atom        7 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17539 E=     -118.5596367499 steps=   54 RMS= 0.61131E-02                               t=     1075.4
guidesymcheck> suggest replacing atom       25 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17540 E=     -120.2236317357 steps=   74 RMS= 0.71773E-02                               t=     1075.4
guidesymcheck> mean and sd:         0.4651870315        0.3866528918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8036379817        3.6072759634       -3.1849321591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17541 E=    -119.788214723575     steps=   70 RMS= 0.65456E-02 Markov E=    -120.644711377362     t=     1075.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17542 E=    -119.848301726187     steps=   78 RMS= 0.67490E-02 Markov E=    -120.644711377362     t=     1075.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17543 E=    -120.677039886618     steps=   76 RMS= 0.76910E-02 Markov E=    -120.644711377362     t=     1075.6
guidesymopt> initial guidesym value for identity orientation=    -20.48581339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66547169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47456715     iterations=    16 aa     0.108820       -0.546211         1.43684    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48891240     iterations=    17 aa     0.247454         1.37153        -2.37881    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78969714     iterations=    13 aa      1.00345        0.102047         1.51096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41488453     iterations=     8 aa     -1.12904        0.821773       -0.597970E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58477742     iterations=     6 aa      1.70753       -0.493406         1.70755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24087306     iterations=     9 aa      1.18805       -0.716349       -0.905611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66547169     iterations=     8 aa      2.38633         1.79078        0.190124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56755691     iterations=    18 aa      1.67006        -1.22161        0.527492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56755691     iterations=     8 aa      1.87379       -0.961970        0.717675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49801203     iterations=    13 aa      1.84019       -0.319286       -0.411813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26345448     iterations=     7 aa      1.55980        -1.45630         2.03886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62185012     iterations=    19 aa      1.79427        -2.29830         1.43502    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97947472     iterations=    10 aa     0.692499       -0.809898       -0.492047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49801203     iterations=     8 aa      1.20090         1.60057         1.08738    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10171170     iterations=    11 aa     -1.50962         2.05109         1.43829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75633404     iterations=    12 aa    -0.850968        0.817476E-01     1.15638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66547169     iterations=    13 aa     -2.49609         2.14663        0.200223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57177296     iterations=    12 aa     -1.92172         1.48481       -0.863191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60109952     iterations=    25 aa    -0.593171        0.908434       -0.472031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64155409     iterations=    11 aa     -1.55352        0.944110         1.55643    
guidesymopt> BEST orientation guidesym value     -21.10171170     for aa     -1.509624490         2.051087123         1.438289544     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6770399     RMS=    0.7691045421E-02
guidesymcheck> mean and sd:         0.4547361679        0.3663306312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4550414314        0.3646813366 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6199742864        2.3159871762       -3.3764240531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17544 E=    -119.311474176978     steps=   81 RMS= 0.66125E-02 Markov E=    -120.677039886618     t=     1075.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17545 E=    -119.782338328755     steps=  101 RMS= 0.64679E-02 Markov E=    -120.677039886618     t=     1075.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17546 E=    -119.303911544474     steps=  136 RMS= 0.65819E-02 Markov E=    -120.677039886618     t=     1075.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17547 E=    -120.196835231276     steps=  100 RMS= 0.79948E-02 Markov E=    -120.677039886618     t=     1075.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17548 E=    -120.034795832949     steps=   74 RMS= 0.63048E-02 Markov E=    -120.677039886618     t=     1075.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17549 E=    -119.723169248496     steps=   98 RMS= 0.67497E-02 Markov E=    -120.677039886618     t=     1075.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17550 E=    -120.005107244665     steps=  113 RMS= 0.72431E-02 Markov E=    -120.677039886618     t=     1076.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17551 E=    -120.122640992073     steps=   96 RMS= 0.69571E-02 Markov E=    -120.677039886618     t=     1076.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17552 E=    -120.723479807250     steps=   83 RMS= 0.76274E-02 Markov E=    -120.677039886618     t=     1076.1
guidesymopt> initial guidesym value for identity orientation=    -20.41498779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77855121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35851793     iterations=     7 aa     0.145463         2.79063        0.170500E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55511478     iterations=    10 aa    -0.886894        0.521621         1.55725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43311096     iterations=    12 aa     -1.55436         1.32930         1.62783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50366085     iterations=    14 aa     -2.21945        -1.92995        0.593997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42630481     iterations=     8 aa    -0.613113         1.02980        0.426753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59242075     iterations=    13 aa    -0.179462        -1.65031         1.61438    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03691829     iterations=     9 aa     0.829455       -0.632167       -0.107529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77855121     iterations=    17 aa    -0.162895        -2.17046        0.834669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54648086     iterations=    16 aa      1.48706        -2.13862       -0.517704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53872504     iterations=    11 aa     0.688930        0.521783       -0.856382    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20804386     iterations=     7 aa      1.01342        -1.08933         2.53396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40746765     iterations=     7 aa      1.38842       -0.256520       -0.602162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56250844     iterations=     9 aa    -0.659296E-01     2.67910        0.336429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77855121     iterations=     8 aa      1.24004       -0.680899        -2.27933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72532996     iterations=    10 aa    -0.275368        -1.59092         2.60641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42630481     iterations=    15 aa      2.21564       -0.398343         1.35396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42159365     iterations=     7 aa     0.859978        -1.26583        -1.59011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50366085     iterations=    14 aa     0.309539       -0.293723       -0.486181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46558251     iterations=    11 aa     -2.21436        -1.09381        0.437450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77855121     iterations=    10 aa    -0.200708        -2.16144        0.814669    
guidesymopt> BEST orientation guidesym value     -21.20804386     for aa      1.013419221        -1.089328185         2.533960696     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7234798     RMS=    0.7627409638E-02
guidesymcheck> mean and sd:         0.4304064055        0.3321683411 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442674154        0.3633751365 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6279323961        2.6965642328       -3.4663741929
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17553 E=    -120.095516866737     steps=   82 RMS= 0.58934E-02 Markov E=    -120.723479807250     t=     1076.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17554 E=    -120.737776084221     steps=  102 RMS= 0.79147E-02 Markov E=    -120.723479807250     t=     1076.3
guidesymopt> initial guidesym value for identity orientation=    -20.32539043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43683714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43683714     iterations=    11 aa      1.85428        -1.89719         1.11841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78955757     iterations=     8 aa    -0.848277         1.77815       -0.479785    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88103812     iterations=     8 aa    -0.625292       -0.461203       -0.229715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44416423     iterations=     9 aa     -1.11375        0.666842         1.74354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38440844     iterations=     8 aa    -0.232444E-01    -1.44106        0.461986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46444011     iterations=     8 aa      2.17568         1.39084        -1.45430    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88103812     iterations=     6 aa      2.49892       -0.861794E-01   -0.725782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74438511     iterations=    15 aa      2.45000       -0.554406E-01    0.691191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48453346     iterations=    10 aa     0.229647        -2.78580       -0.850180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78955757     iterations=    13 aa     0.765061E-01     2.10915        -1.08185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78040418     iterations=    11 aa     0.798888       -0.275992         1.27933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45725528     iterations=    12 aa     0.168958         1.56818       -0.265563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43683714     iterations=     9 aa     0.654052        0.556982       -0.744637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41199228     iterations=    19 aa     0.991296         1.78506        -2.49397    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94253236     iterations=    10 aa     -1.98872        0.715110        0.282148    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16442269     iterations=    10 aa     -2.17709         1.68667         1.59856    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16442269     iterations=     8 aa      1.60375         1.34884       -0.205763    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16442269     iterations=    11 aa     -1.23553        0.244342        -1.89571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61434836     iterations=     9 aa    -0.110526        0.175287        -1.22959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11487953     iterations=     5 aa     0.838749        -1.31848        -1.17690    
guidesymopt> BEST orientation guidesym value     -21.16442269     for aa      1.603754505         1.348836347       -0.2057632451     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7377761     RMS=    0.7914710924E-02
guidesymcheck> mean and sd:         0.4425985676        0.3665420011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6412968067        1.6412968067       -3.4355677503
guidesymcheck> mean and sd:         0.4270510086        0.3351892853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4526950030        2.5451395974       -3.1473057464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17555 E=    -120.730428612548     steps=   60 RMS= 0.72880E-02 Markov E=    -120.737776084221     t=     1076.3
guidesymopt> initial guidesym value for identity orientation=    -20.33853988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48201515    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55934834     iterations=     8 aa     0.892510       -0.255063       -0.917272    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57116910     iterations=     9 aa     0.195215        -1.29420        0.306137    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57116910     iterations=     9 aa     0.875441E-01     1.83690       -0.253254E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65090584     iterations=    15 aa     -1.83951        -1.91301        0.605295E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70352296     iterations=     7 aa     -1.43249        0.877035         2.62765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54935053     iterations=    11 aa      2.16222         1.48228       -0.431562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54935053     iterations=    13 aa    -0.468462       -0.385067       -0.959363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67728994     iterations=    17 aa     -1.06045       -0.409282        0.933163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42018018     iterations=    23 aa      1.40763         1.30069         1.10324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41267249     iterations=    13 aa     -2.10207        -1.35611        0.510816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55934834     iterations=     9 aa     0.849763        0.279880        0.193286    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22306639     iterations=     9 aa     -1.13335       -0.167608        -1.30971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71606567     iterations=    10 aa    -0.663308         1.24563         2.18924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81534372     iterations=     8 aa      2.38210       -0.390758        0.560095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89320636     iterations=     9 aa      1.35059         1.94609        0.198997    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22306639     iterations=    10 aa     0.116249         2.17992        0.761461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71606567     iterations=     7 aa    -0.497630        -2.04722        0.648853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54935053     iterations=    11 aa     0.257538       -0.594129         1.54573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48351305     iterations=     9 aa     -1.81668         1.21020        0.712802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71606567     iterations=    11 aa     0.195453        -2.20714         1.02297    
guidesymopt> BEST orientation guidesym value     -21.22306639     for aa     -1.133350052       -0.1676082391        -1.309714939     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7304286     RMS=    0.7287950738E-02
guidesymcheck> mean and sd:         0.4216455011        0.3365047147 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4299531030        0.3509891516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5256799136        2.5469994409       -3.4377619975
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17556 E=    -119.508734448939     steps=  103 RMS= 0.57349E-02 Markov E=    -120.730428612548     t=     1076.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17557 E=    -120.738551859446     steps=   79 RMS= 0.67542E-02 Markov E=    -120.730428612548     t=     1076.5
guidesymopt> initial guidesym value for identity orientation=    -20.34692662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44374739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38102096     iterations=     9 aa     -1.21321       -0.918019        -1.03090    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62361591     iterations=    11 aa    -0.118916       -0.262686         3.00443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48906430     iterations=    12 aa      1.85156        -1.44604        0.747384    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49697975     iterations=     8 aa      1.69568        -1.93859       -0.449016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44374739     iterations=    11 aa      2.65085        -1.18527         1.29903    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62361591     iterations=     9 aa     0.125365E-01    0.251936        -2.50505    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76971868     iterations=     8 aa    -0.839126        0.123327         1.13603    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98828802     iterations=    13 aa     0.398850         2.38880        -1.27011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57603846     iterations=    11 aa      2.28820        0.392470        -1.77572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46607040     iterations=     9 aa     0.806816        0.908353        -1.39499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52353647     iterations=    10 aa    -0.899749       -0.167938E-01    0.830831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43529375     iterations=    12 aa    -0.996282        -1.35603        0.687191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45191511     iterations=     8 aa     0.904885         2.84538       -0.646416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80350224     iterations=    13 aa     -2.13437       -0.620935         1.30321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30426994     iterations=     7 aa     0.472166         2.75550       -0.520846E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30426994     iterations=     9 aa     -1.96648         2.10482        0.367768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38102096     iterations=    12 aa      2.27017       -0.703130        -2.07699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61612206     iterations=     9 aa     0.634832        0.619829        0.405668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77382383     iterations=     8 aa    -0.857735         2.19745       -0.193891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76971868     iterations=    12 aa     -2.63631        -1.63234        -1.26411    
guidesymopt> BEST orientation guidesym value     -20.98828802     for aa     0.3988504116         2.388802259        -1.270110320     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7385519     RMS=    0.6754200462E-02
guidesymcheck> mean and sd:         0.4878577668        0.4465196347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.4290853760        2.4290853760       -3.1995497763
guidesymcheck> mean and sd:         0.4770214914        0.4247604599 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.9792125366        2.7962506673       -2.6768041760
      50        1.9908657738        3.2814215359       -3.6953026993
guidesymcheck> suggest replacing atom       50 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17558 E=     -119.8549433540 steps=   60 RMS= 0.78524E-02                               t=     1076.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17559 E=     -120.6310642041 steps=  119 RMS= 0.79474E-02                               t=     1076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17560 E=    -120.183930900614     steps=   93 RMS= 0.73313E-02 Markov E=    -120.738551859446     t=     1076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17561 E=    -119.190145729625     steps=  117 RMS= 0.75195E-02 Markov E=    -120.738551859446     t=     1076.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17562 E=    -119.758347077172     steps=  145 RMS= 0.74552E-02 Markov E=    -120.738551859446     t=     1076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17563 E=    -118.936112474054     steps=  111 RMS= 0.76474E-02 Markov E=    -120.738551859446     t=     1076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17564 E=    -120.336026802448     steps=  120 RMS= 0.68341E-02 Markov E=    -120.738551859446     t=     1076.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17565 E=    -120.720655951773     steps=   83 RMS= 0.74968E-02 Markov E=    -120.738551859446     t=     1077.0
guidesymopt> initial guidesym value for identity orientation=    -20.38782614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85620692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44451532     iterations=     8 aa     0.136045       -0.974072        -2.63505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53166802     iterations=     7 aa      1.36042        -1.25898        -1.89051    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43742979     iterations=    10 aa     -1.23936       -0.745056         1.00033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79350801     iterations=    10 aa    -0.494955        0.690391       -0.335987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53166802     iterations=    10 aa     -1.57413       -0.512781       -0.258552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63560114     iterations=    22 aa    -0.854866        -1.12431        -1.04525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43742979     iterations=    14 aa    -0.826349        -1.41922         1.79178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68831594     iterations=     7 aa     0.943880        0.594927       -0.478737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63560114     iterations=    13 aa     0.501545         1.75116       -0.356678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59395690     iterations=    21 aa    -0.524753        0.823504        -1.07249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57709397     iterations=     8 aa    -0.961409       -0.675936         1.35060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57709397     iterations=    15 aa    -0.331869         1.29898        -2.07700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35699317     iterations=     5 aa     -1.36595        0.239206       -0.609642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60036434     iterations=    20 aa     0.942772        0.473262        -2.38854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53536833     iterations=    10 aa     -1.64655         2.17952       -0.236814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63560114     iterations=    18 aa     -1.26906         1.46341         1.03125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42734830     iterations=    18 aa     -1.47795        -1.13106        0.910400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55514002     iterations=    17 aa     0.186513         1.12716         2.21658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55869213     iterations=    10 aa      2.26631         1.30785        0.628908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32812627     iterations=     8 aa     -1.98975       -0.457328E-01    0.911329E-01
guidesymopt> BEST orientation guidesym value     -20.85620692     for aa     -2.006367006         1.307456734        0.4208322420     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7206560     RMS=    0.7496819539E-02
guidesymcheck> mean and sd:         0.5152537656        0.4751178598 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.1111310848        2.1111310848       -3.1500033187
      55        2.7762700247        2.7762700247       -3.4668333112
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17566 E=     -119.9228403761 steps=   70 RMS= 0.68506E-02                               t=     1077.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17567 E=     -120.2627544179 steps=   52 RMS= 0.65313E-02                               t=     1077.1
guidesymcheck> mean and sd:         0.5547285693        0.5788476509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        3.6877924410        4.5140699994       -3.2176658758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17568 E=    -120.262483416427     steps=   62 RMS= 0.78337E-02 Markov E=    -120.720655951773     t=     1077.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17569 E=    -119.325593869966     steps=  128 RMS= 0.68976E-02 Markov E=    -120.720655951773     t=     1077.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17570 E=    -120.482677485853     steps=   88 RMS= 0.69857E-02 Markov E=    -120.720655951773     t=     1077.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17571 E=    -119.850327769834     steps=  114 RMS= 0.79099E-02 Markov E=    -120.720655951773     t=     1077.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17572 E=    -120.408876837553     steps=   68 RMS= 0.47701E-02 Markov E=    -120.720655951773     t=     1077.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17573 E=    -119.733299070330     steps=   78 RMS= 0.59448E-02 Markov E=    -120.720655951773     t=     1077.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17574 E=    -120.738990916716     steps=   84 RMS= 0.74494E-02 Markov E=    -120.720655951773     t=     1077.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.35533891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74401094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50008848     iterations=    12 aa     0.396881        -2.31524       -0.470864E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74401094     iterations=     8 aa    -0.772663        -1.84733        0.159927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50008848     iterations=     8 aa    -0.558459        0.618836         1.05751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48840851     iterations=     8 aa     0.201513         2.14773       -0.577437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54425246     iterations=    10 aa    -0.213391E-01    0.237443        -2.14954    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85743088     iterations=     6 aa     -2.61765       -0.660348         1.05789    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46940562     iterations=     7 aa    -0.183202         1.62968       -0.473720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48070699     iterations=    12 aa     0.744721       -0.688145        -1.72054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44684363     iterations=    14 aa    -0.642611E-01   -0.515506        0.740762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74401094     iterations=     9 aa      1.28246        0.189074        -1.58411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47637675     iterations=    19 aa    -0.125185       -0.238902         1.46965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81000274     iterations=    11 aa      1.13298        0.458506         1.75798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53846705     iterations=    12 aa    -0.711086        -1.12970       -0.872007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37236402     iterations=     9 aa     0.206933       -0.373087        -1.18410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43902014     iterations=    21 aa     0.360628        -2.00376        0.161205    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05744210     iterations=     8 aa     0.935287         1.88572        0.312092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43902014     iterations=    17 aa    -0.464917        -1.99667       -0.349446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64084035     iterations=    19 aa     -1.05508        -2.05751        0.537314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45892633     iterations=    10 aa     0.407211         1.53500       -0.505455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33614755     iterations=     9 aa    -0.538716         1.31388       -0.545138E-01
guidesymopt> BEST orientation guidesym value     -21.05744210     for aa     0.9352866595         1.885724961        0.3120923645     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7389909     RMS=    0.7449420401E-02
guidesymcheck> mean and sd:         0.4612849240        0.3824236754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8875016555        1.8875016555       -3.4474355530
guidesymcheck> mean and sd:         0.4373141066        0.3360881241 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6667911674        2.6325545097       -3.1339839972
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17575 E=    -120.933136107932     steps=   79 RMS= 0.60977E-02 Markov E=    -120.738990916716     t=     1077.5
guidesymopt> initial guidesym value for identity orientation=    -20.43707218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84942478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84019183     iterations=    11 aa    -0.904524       -0.744343         2.64466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61860687     iterations=    10 aa    -0.820405         1.39216         1.00989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36887514     iterations=    12 aa     -1.28328         2.52460        0.237213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84019183     iterations=     8 aa    -0.854236       -0.935890         2.88739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69420731     iterations=     9 aa     0.328116         1.17320        0.380345    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84942478     iterations=    15 aa     -1.32530        -1.56761        0.168730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57213336     iterations=    12 aa      1.60281        -1.40917       -0.506340    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58178762     iterations=    18 aa    -0.906890E-01    0.917263       -0.178563    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84942478     iterations=    15 aa     0.376186         1.07173        0.894816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56501828     iterations=     9 aa      1.79534       -0.943607       -0.708228    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17096330     iterations=    14 aa     -1.45913         1.53867       -0.227422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89048933     iterations=     9 aa      2.10872         1.12897       -0.284328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79506696     iterations=     8 aa      2.37474        0.908209         1.49271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84019183     iterations=     8 aa    -0.787740        0.307704        0.703633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61332411     iterations=     9 aa     -3.03723        -1.20790       -0.187879    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17096330     iterations=    16 aa      1.11127        0.112935         1.30593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17592110     iterations=     6 aa    -0.704987E-01    -1.89640        -2.03967    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17096330     iterations=    10 aa    -0.362435        -1.26132        -2.18669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89048933     iterations=    18 aa      2.37416        0.559659       -0.522581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89048933     iterations=    19 aa    -0.863983        0.704652        -2.74460    
guidesymopt> BEST orientation guidesym value     -21.17096330     for aa     -1.459128476         1.538672073       -0.2274220886     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9331361     RMS=    0.6097733362E-02
guidesymcheck> mean and sd:         0.4488737824        0.3850908634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8416352390        1.8416352390       -3.1107065136
guidesymcheck> mean and sd:         0.4463645839        0.4008446118 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.8766586856        2.7248330744       -3.3367789689
      50        1.9969611126        3.4070896370       -3.6634701636
guidesymcheck> suggest replacing atom       50 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17576 E=     -119.7511809279 steps=   64 RMS= 0.72856E-02                               t=     1077.6
guidesymcheck> suggest replacing atom        2 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17577 E=     -119.8592864434 steps=   57 RMS= 0.62696E-02                               t=     1077.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17578 E=    -119.355004967608     steps=   90 RMS= 0.60808E-02 Markov E=    -120.933136107932     t=     1077.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17579 E=    -120.452031619176     steps=   75 RMS= 0.69162E-02 Markov E=    -120.933136107932     t=     1077.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17580 E=    -120.527477575854     steps=   99 RMS= 0.52667E-02 Markov E=    -120.933136107932     t=     1077.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17581 E=    -120.654046612854     steps=   68 RMS= 0.79229E-02 Markov E=    -120.933136107932     t=     1077.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17582 E=    -120.975949092497     steps=   81 RMS= 0.52811E-02 Markov E=    -120.933136107932     t=     1077.9
guidesymopt> initial guidesym value for identity orientation=    -20.43561866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84766097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61798405     iterations=    12 aa      1.93255         1.27715        0.152951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62200836     iterations=     8 aa    -0.623982        -1.71533        -1.82864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50770221     iterations=     8 aa     -1.88223       -0.201224        -2.32074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43004074     iterations=    11 aa      1.30218        0.353906        0.821656E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82739117     iterations=    11 aa    -0.683797        0.477929        0.236992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51419350     iterations=    11 aa     -2.73804        0.882097E-01    -1.70425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50380824     iterations=    10 aa    -0.443280        -1.44135         1.36569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67837719     iterations=    10 aa    -0.312744        0.200403        -1.95379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81336831     iterations=    16 aa    -0.852207        0.695240        -2.71669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55994035     iterations=    11 aa      1.61323        -1.42103       -0.388897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61894116     iterations=     6 aa     -1.26632        -2.39436        0.231795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57755813     iterations=    12 aa     -1.04900        -1.90363        0.117322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58774969     iterations=     9 aa     -1.65576        -1.53933       -0.288757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76852059     iterations=    14 aa      2.37986        0.417175         1.33474    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84766097     iterations=    13 aa     0.126895         1.20590         1.32773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50428282     iterations=     8 aa      1.73356         1.72641        -1.28849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80950414     iterations=    15 aa      1.66563        -1.47999        0.771203E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49455750     iterations=    11 aa      2.08304        0.250792E-01    0.221783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55243721     iterations=     6 aa     0.313409E-01     2.90844       -0.571479    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84766097     iterations=    24 aa     0.250695         1.15760         1.13819    
guidesymopt> BEST orientation guidesym value     -20.84766097     for aa     0.1268951604         1.205900850         1.327727699     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9759491     RMS=    0.5281052582E-02
guidesymcheck> mean and sd:         0.5220766831        0.4505058702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.2791360552        2.2791360552       -3.3605844269
guidesymcheck> mean and sd:         0.5063860073        0.4012494505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.9095070218        4.1886430770       -3.3605844269
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17583 E=    -119.026130069810     steps=   99 RMS= 0.74964E-02 Markov E=    -120.975949092497     t=     1078.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17584 E=    -120.750703331721     steps=   88 RMS= 0.79642E-02 Markov E=    -120.975949092497     t=     1078.0
guidesymopt> initial guidesym value for identity orientation=    -20.36133957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85163014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26483433     iterations=     8 aa      1.49203       -0.988188         2.10677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89738576     iterations=    12 aa     0.974746       -0.181771        0.788133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28942592     iterations=    16 aa     0.703821        -1.58322         1.46436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69232497     iterations=    13 aa     -2.00401       -0.827217       -0.668332    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89738576     iterations=    14 aa     0.190199        -1.04313        -1.42289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46631037     iterations=     7 aa     0.357464        -2.52077         1.49895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86989664     iterations=    16 aa     0.545476         1.07537        -2.10688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85163014     iterations=    23 aa    -0.463379        -2.02317        0.712407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44243835     iterations=    10 aa      1.89722        -2.54240        0.376891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79268434     iterations=    11 aa     0.518128E-01   -0.868151         1.70194    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02113847     iterations=    19 aa     0.993352        -1.07364         2.57526    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02113847     iterations=    10 aa     0.963905         1.89656        0.298088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74027219     iterations=    16 aa      2.07864        0.723461        -1.59568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79268434     iterations=    18 aa     0.199543         2.49494        0.690637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64073158     iterations=    10 aa      1.00730         2.30851         1.48397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41547070     iterations=    15 aa     -1.17277         2.98785        0.100335E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26483433     iterations=     6 aa     -1.77284         1.27415         1.72706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74027219     iterations=    17 aa     -1.20254       -0.882928        -1.53943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46631037     iterations=    20 aa     -2.07530       -0.120918       -0.326654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74722980     iterations=    13 aa    -0.586357       -0.794715        -2.29433    
guidesymopt> BEST orientation guidesym value     -21.02113847     for aa     0.9639049708         1.896560667        0.2980875637     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7507033     RMS=    0.7964172184E-02
guidesymcheck> mean and sd:         0.4531803065        0.3325638534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5737675600        1.5737675600       -3.0205701114
guidesymcheck> mean and sd:         0.4541087675        0.3229326984 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17585 E=    -120.464752090586     steps=   57 RMS= 0.57356E-02 Markov E=    -120.750703331721     t=     1078.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17586 E=    -120.478030383639     steps=   76 RMS= 0.41253E-02 Markov E=    -120.750703331721     t=     1078.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17587 E=    -121.255013372337     steps=  107 RMS= 0.77400E-02 Markov E=    -120.750703331721     t=     1078.2
guidesymopt> initial guidesym value for identity orientation=    -20.26977242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81878834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72955807     iterations=    16 aa      1.84626        -1.31687       -0.213956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31460127     iterations=    10 aa     0.137060         1.56526       -0.287727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37034498     iterations=    14 aa     -2.73456         1.28143        0.429683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55919737     iterations=    10 aa     0.631579        0.590899       -0.663198    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81878834     iterations=     9 aa     -1.61512         1.47437       -0.141478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39757645     iterations=    16 aa     -2.38045         1.54163        -1.03254    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81878834     iterations=     8 aa     -1.99354        0.909552        0.211599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80223617     iterations=     6 aa      1.29733        0.157966         1.41293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22192671     iterations=    12 aa    -0.551355        -1.62233         1.87925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74399870     iterations=    14 aa    -0.409393E-01     1.04264        -1.24922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37579015     iterations=    13 aa     -1.83000        -2.31980        0.455485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72955807     iterations=    16 aa    -0.505103        0.782211        -1.07824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22307261     iterations=    12 aa     0.183813        -1.41394        -2.63972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52211405     iterations=     8 aa    -0.510179       -0.551470        0.187686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37034498     iterations=    11 aa      2.18195         1.91846       -0.288122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39757645     iterations=    11 aa     0.834463       -0.259204        -2.12440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29779261     iterations=    11 aa      1.41538        0.166757        -2.88242    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81878834     iterations=    12 aa     0.984011        0.778288         2.31654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74399870     iterations=     9 aa     0.442331         1.09457        -2.00325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52211405     iterations=    10 aa     0.359019E-01   -0.852756         1.68075    
guidesymopt> BEST orientation guidesym value     -20.81878834     for aa     -1.615119424         1.474369416       -0.1414781629     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2550134     RMS=    0.7739978762E-02
guidesymcheck> mean and sd:         0.4759091134        0.3461488956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6517386897        1.6517386897       -3.7754498050
guidesymcheck> mean and sd:         0.4882834726        0.3864894704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.3966916955        4.0484303852       -3.7754498050
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17588 E=    -120.437532326067     steps=  126 RMS= 0.61349E-02 Markov E=    -121.255013372337     t=     1078.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17589 E=    -119.479020033166     steps=  165 RMS= 0.68285E-02 Markov E=    -121.255013372337     t=     1078.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17590 E=    -120.579724331061     steps=  143 RMS= 0.72585E-02 Markov E=    -121.255013372337     t=     1078.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17591 E=    -121.254434102601     steps=  128 RMS= 0.68807E-02 Markov E=    -121.255013372337     t=     1078.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17592 E=    -118.783358753033     steps=  114 RMS= 0.69129E-02 Markov E=    -121.254434102601     t=     1078.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17593 E=    -120.769617828173     steps=   80 RMS= 0.65400E-02 Markov E=    -121.254434102601     t=     1078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17594 E=    -120.893447598213     steps=  108 RMS= 0.67072E-02 Markov E=    -121.254434102601     t=     1078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17595 E=    -120.815740821359     steps=   70 RMS= 0.69984E-02 Markov E=    -121.254434102601     t=     1078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17596 E=    -119.789794208422     steps=  164 RMS= 0.65271E-02 Markov E=    -121.254434102601     t=     1078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17597 E=    -120.498454481960     steps=   72 RMS= 0.55549E-02 Markov E=    -121.254434102601     t=     1078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17598 E=    -121.255125397392     steps=   86 RMS= 0.71906E-02 Markov E=    -121.254434102601     t=     1078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17599 E=    -120.329623766981     steps=   90 RMS= 0.73470E-02 Markov E=    -121.255125397392     t=     1079.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17600 E=    -120.684533642178     steps=   86 RMS= 0.74052E-02 Markov E=    -121.255125397392     t=     1079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17601 E=    -120.271316878473     steps=   71 RMS= 0.43249E-02 Markov E=    -121.255125397392     t=     1079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17602 E=    -118.989853868715     steps=   62 RMS= 0.75973E-02 Markov E=    -121.255125397392     t=     1079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17603 E=    -120.893443362922     steps=  109 RMS= 0.67845E-02 Markov E=    -121.255125397392     t=     1079.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17604 E=    -119.850022773151     steps=   49 RMS= 0.78414E-02 Markov E=    -121.255125397392     t=     1079.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17605 E=    -119.713735958884     steps=   94 RMS= 0.63783E-02 Markov E=    -121.255125397392     t=     1079.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17606 E=    -119.003363238466     steps=  124 RMS= 0.68708E-02 Markov E=    -121.255125397392     t=     1079.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17607 E=    -121.255980468308     steps=   90 RMS= 0.50448E-02 Markov E=    -121.255125397392     t=     1079.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17608 E=    -121.059134310054     steps=   86 RMS= 0.56103E-02 Markov E=    -121.255980468308     t=     1079.4
guidesymopt> initial guidesym value for identity orientation=    -20.47019400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94793179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90412114     iterations=     9 aa    -0.892570E-01     2.12728        -1.00088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52465749     iterations=     7 aa     0.259352E-01   -0.152308         2.81789    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52465749     iterations=    14 aa    -0.501497E-01   -0.110249         1.62877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69469614     iterations=     9 aa      1.98149       -0.583093         1.87761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94464711     iterations=     7 aa     -1.74649        -2.12506        -1.31399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94464711     iterations=    38 aa    -0.724037        0.533696        0.299171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44697335     iterations=     6 aa     0.406674       -0.262720E-01    0.366958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51640948     iterations=    11 aa    -0.903799        -1.09296         1.78556    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94793179     iterations=     8 aa    -0.487294         2.25158       -0.754963    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97016941     iterations=    15 aa     -1.03564       -0.237926        -1.12147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94793179     iterations=     9 aa    -0.723968         2.15232       -0.640039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53073077     iterations=    11 aa    -0.758184        0.404046        -2.01389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69469614     iterations=     9 aa    -0.629719         1.41803        0.713389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52465749     iterations=    12 aa    -0.110837        0.844317E-02   -0.808521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66398442     iterations=    19 aa    -0.355861        -1.28932       -0.376991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39905312     iterations=    13 aa     -3.10022        0.247634        0.436760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71706098     iterations=    17 aa     -1.26704        -1.57156        0.209907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94793179     iterations=    16 aa    -0.884470        -1.12857        -2.79582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41900395     iterations=     9 aa     -1.34688       -0.605320        0.698894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66398442     iterations=     7 aa     0.980874E-01    -1.32712        0.204788    
guidesymopt> BEST orientation guidesym value     -20.97016941     for aa     -1.035635418       -0.2379259690        -1.121469152     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0591343     RMS=    0.5610326347E-02
guidesymcheck> mean and sd:         0.4177780804        0.2758861069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4366126126        0.3186495533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.4154413662        2.4256080192       -3.4725306553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17609 E=    -120.795064294110     steps=   91 RMS= 0.75259E-02 Markov E=    -121.059134310054     t=     1079.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17610 E=    -120.517007054120     steps=  102 RMS= 0.79230E-02 Markov E=    -121.059134310054     t=     1079.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17611 E=    -119.611827225647     steps=  155 RMS= 0.72564E-02 Markov E=    -121.059134310054     t=     1079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17612 E=    -121.065892657618     steps=   78 RMS= 0.53505E-02 Markov E=    -121.059134310054     t=     1079.7
guidesymopt> initial guidesym value for identity orientation=    -20.46199195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95178893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53244859     iterations=    15 aa    -0.105524        0.465720E-01    -1.72861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02451511     iterations=    14 aa      2.13993        -1.65804        -1.47373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83509391     iterations=    12 aa    -0.844484        0.494661       -0.674786E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64400378     iterations=     8 aa     0.903762        0.485355       -0.310474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45877998     iterations=     8 aa    -0.799471         1.07175         1.85063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49838492     iterations=    10 aa     0.520015E-01   -0.285653        0.684316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95148488     iterations=    11 aa    -0.215569         2.06879       -0.930257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64400378     iterations=    10 aa     -1.64779         2.21576        -1.54638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63399651     iterations=     9 aa    -0.875135E-01    0.987651         1.20410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53244859     iterations=     8 aa     0.113994E-01   -0.130637         2.41409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63399651     iterations=    15 aa     0.938269        -2.23914        0.994204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96512048     iterations=    12 aa     -1.06988       -0.343380         2.03566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49571044     iterations=    15 aa     0.734791        -1.53582        -1.76380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64031392     iterations=    11 aa    -0.874415        0.943697E-01    -1.00573    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02451511     iterations=    33 aa    -0.728651       -0.685000       -0.174071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88874408     iterations=     8 aa     -1.09869        0.199356        0.678328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63399651     iterations=    10 aa    -0.243833        -2.24829        0.497331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52413494     iterations=    16 aa     -1.03113        0.651372       -0.672496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95178893     iterations=     7 aa    -0.567355        -1.10251        -2.44468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49665752     iterations=    11 aa     -2.82859       -0.764533        0.201366    
guidesymopt> BEST orientation guidesym value     -21.02451511     for aa      2.139927461        -1.658041802        -1.473732909     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0658927     RMS=    0.5350511491E-02
guidesymcheck> mean and sd:         0.4272279358        0.3214676539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5773566689        1.5773566689       -3.4584520289
guidesymcheck> mean and sd:         0.4178965851        0.2964442525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17613 E=    -120.384813873513     steps=   66 RMS= 0.74197E-02 Markov E=    -121.065892657618     t=     1079.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17614 E=    -120.812907211481     steps=   75 RMS= 0.74972E-02 Markov E=    -121.065892657618     t=     1079.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17615 E=    -121.067986376494     steps=  102 RMS= 0.76035E-02 Markov E=    -121.065892657618     t=     1079.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17616 E=    -118.924539576683     steps=  121 RMS= 0.75835E-02 Markov E=    -121.067986376494     t=     1080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17617 E=    -120.576472737409     steps=   72 RMS= 0.73456E-02 Markov E=    -121.067986376494     t=     1080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17618 E=    -119.613987078786     steps=   85 RMS= 0.74686E-02 Markov E=    -121.067986376494     t=     1080.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17619 E=    -120.305044590947     steps=   89 RMS= 0.70820E-02 Markov E=    -121.067986376494     t=     1080.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17620 E=    -120.238535451536     steps=   54 RMS= 0.73694E-02 Markov E=    -121.067986376494     t=     1080.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17621 E=    -120.572478750733     steps=   89 RMS= 0.78979E-02 Markov E=    -121.067986376494     t=     1080.2
guidesymopt> initial guidesym value for identity orientation=    -20.37496103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92137193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64287816     iterations=    10 aa      1.06261       -0.262973        -1.62481    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92376526     iterations=     9 aa     0.525816        -1.14408         2.12513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45554126     iterations=    10 aa     0.137824       -0.147022       -0.929369    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92137193     iterations=     9 aa      3.02332         1.24209        -1.45607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42707626     iterations=     8 aa     -1.40527        -1.77496       -0.959521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39879200     iterations=    12 aa     0.852532        0.976868        0.969487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56064812     iterations=     8 aa     -1.17028        -1.28250        -1.12835    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92376526     iterations=    11 aa      2.32765       -0.706484        -1.19675    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92376526     iterations=    15 aa     -1.10443       -0.402064E-01    -1.41522    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92376526     iterations=     8 aa     0.819536        -1.10772         2.46948    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92376526     iterations=    10 aa      2.21277        0.341869       -0.756481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61425394     iterations=    18 aa      1.11336       -0.837579         3.62464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73928264     iterations=     5 aa      1.93499       -0.861874        0.218545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47724747     iterations=     9 aa     0.665389        0.644630         1.01509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84237833     iterations=    12 aa      2.37325        0.183358E-01     1.07820    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92137193     iterations=    12 aa     -1.47065         1.64733       -0.178635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47997264     iterations=    18 aa     0.993185         1.31667         1.55077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42707626     iterations=     9 aa      2.36999       -0.563216         1.28827    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98804459     iterations=    10 aa      1.23375       -0.206047         1.05003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96095664     iterations=     8 aa    -0.883997        0.290322        0.900161    
guidesymopt> BEST orientation guidesym value     -20.98804459     for aa      1.233754328       -0.2060470949         1.050033242     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5724788     RMS=    0.7897906275E-02
guidesymcheck> mean and sd:         0.4538067221        0.3995786040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6643749268        1.6643749268       -3.7047549370
guidesymcheck> mean and sd:         0.4897729607        0.5220239712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        3.3122558784        4.2928741415       -3.4122994595
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17622 E=    -119.929808760034     steps=  116 RMS= 0.78059E-02 Markov E=    -120.572478750733     t=     1080.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17623 E=    -120.020537016496     steps=  116 RMS= 0.51905E-02 Markov E=    -120.572478750733     t=     1080.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17624 E=    -119.146949605089     steps=   78 RMS= 0.77780E-02 Markov E=    -120.572478750733     t=     1080.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17625 E=    -119.583640943548     steps=   83 RMS= 0.75261E-02 Markov E=    -120.572478750733     t=     1080.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17626 E=    -120.571296073589     steps=   77 RMS= 0.73888E-02 Markov E=    -120.572478750733     t=     1080.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17627 E=    -119.442848942566     steps=   76 RMS= 0.67922E-02 Markov E=    -120.571296073589     t=     1080.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17628 E=    -119.147235543402     steps=   88 RMS= 0.64881E-02 Markov E=    -120.571296073589     t=     1080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17629 E=    -120.571373947916     steps=   70 RMS= 0.63478E-02 Markov E=    -120.571296073589     t=     1080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17630 E=    -120.568811196204     steps=   74 RMS= 0.48059E-02 Markov E=    -120.571373947916     t=     1080.7
guidesymopt> initial guidesym value for identity orientation=    -20.36783679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50409957    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04705632     iterations=     7 aa     0.158284        -2.37069       -0.724552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03888865     iterations=     7 aa     0.710131       -0.494416        0.977822E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03888865     iterations=    13 aa     -2.28624        -1.17317         1.07505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64283359     iterations=    20 aa     -1.38790        -1.11596         1.03484    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04705632     iterations=     7 aa     0.249064E-02    -2.39812       -0.785830    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00251348     iterations=     9 aa      2.20257        0.366531       -0.749126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34047260     iterations=    14 aa      1.51680        -2.23137        0.851334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54107987     iterations=    18 aa    -0.252690         1.03539        -1.74919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45953451     iterations=    12 aa    -0.827760        -1.41748       -0.824035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59591529     iterations=    15 aa      2.21488        0.590948E-01     1.71934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00251348     iterations=    10 aa      2.33311       -0.481831        -1.12114    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04705632     iterations=    11 aa      2.41092        0.290017E-01    0.818594    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56577791     iterations=    12 aa     -1.45128       -0.710214       -0.653495E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59591529     iterations=    22 aa     0.159224        -1.78844       -0.299457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64283359     iterations=    11 aa     -1.66729       -0.118122        0.136149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66250040     iterations=     9 aa     0.174074         1.81633       -0.993695E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64283359     iterations=    18 aa     0.491076        -1.80214        -1.97891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66250040     iterations=    12 aa     0.595034         1.74598       -0.426696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00251348     iterations=    13 aa      2.26818        0.116629       -0.869649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64283359     iterations=    13 aa      1.32718        0.771703        0.880204    
guidesymopt> BEST orientation guidesym value     -21.04705632     for aa      2.410923080        0.2900168369E-01    0.8185937512     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5688112     RMS=    0.4805861413E-02
guidesymcheck> mean and sd:         0.4425616361        0.3604540071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.9727856339        1.9727856339       -3.7098889893
guidesymcheck> mean and sd:         0.4531233149        0.3328610018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5429854785        3.5157711124       -3.7098889893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17631 E=    -119.785078768742     steps=   67 RMS= 0.62005E-02 Markov E=    -120.568811196204     t=     1080.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17632 E=    -119.846007768457     steps=  168 RMS= 0.73125E-02 Markov E=    -120.568811196204     t=     1080.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17633 E=    -120.118361074921     steps=  138 RMS= 0.60008E-02 Markov E=    -120.568811196204     t=     1080.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17634 E=    -120.575561775872     steps=   95 RMS= 0.70184E-02 Markov E=    -120.568811196204     t=     1081.0
guidesymopt> initial guidesym value for identity orientation=    -20.30595259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02099624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51463492     iterations=    36 aa      2.33704        -2.24677        0.698551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39629343     iterations=     7 aa     -1.46075         1.72466         1.61723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39629343     iterations=     8 aa    -0.838955E-01    -1.33309        0.853892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85798197     iterations=    13 aa    -0.404427       -0.929439        0.549673    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02099624     iterations=     8 aa    -0.716736        -2.41667        -1.00193    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02099624     iterations=     9 aa    -0.597635        0.624985        0.252749E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44685590     iterations=     9 aa     -1.70239         1.17588         1.38060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47770609     iterations=    11 aa      1.64970       -0.875897        0.920210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49554468     iterations=    10 aa      1.28446       -0.901345        -1.00464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51463492     iterations=    15 aa    -0.849579E-01    0.608989         2.53776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51463492     iterations=    16 aa     0.459975        0.629181E-01   -0.540580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85798197     iterations=     9 aa      1.35228         1.66155        0.325763E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39629343     iterations=    15 aa     0.259313        -1.37518         1.27073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85798197     iterations=     7 aa      1.04675        -1.01473         2.66564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70588123     iterations=    10 aa    -0.174255       -0.611193         1.28208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79815185     iterations=    13 aa     -2.05594       -0.311142       -0.800645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79815185     iterations=    17 aa     -1.83266         1.90963        -1.72623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46746540     iterations=    12 aa      1.67464         1.50612         1.61774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39848068     iterations=     9 aa      1.36445        -2.51134        -1.08242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67274802     iterations=    13 aa     -2.12340        -1.05176         1.46017    
guidesymopt> BEST orientation guidesym value     -21.02099624     for aa    -0.5843027604E-01    0.9307868166        -1.281489417     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5755618     RMS=    0.7018352171E-02
guidesymcheck> mean and sd:         0.4280521415        0.3032381459 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320605319        0.3409324816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8224293858        3.1385437887       -3.6663426630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17635 E=    -121.068694836696     steps=   87 RMS= 0.75366E-02 Markov E=    -120.575561775872     t=     1081.1
guidesymopt> initial guidesym value for identity orientation=    -20.43296989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45404039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08804921     iterations=    12 aa    -0.459152        0.739404       -0.377491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46680934     iterations=    13 aa     0.143167        0.639192E-01   -0.699288E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03148110     iterations=    17 aa     0.547824        -1.13216         2.11203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40514792     iterations=    15 aa    -0.126874        0.666107         2.59434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96167672     iterations=    18 aa     -1.68208         1.46460       -0.551731E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03148110     iterations=     8 aa     0.685539        -1.11706         2.28066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45277644     iterations=    10 aa     -1.59574         1.05659        0.949035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82277399     iterations=    11 aa      1.08596        0.361831       -0.724333    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08804921     iterations=    16 aa    -0.802855        0.371921        0.710672    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08804921     iterations=    12 aa     0.239970        0.987383        -1.84745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35038764     iterations=     9 aa     -1.26118         1.24943        -1.63362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45277644     iterations=     8 aa    -0.529065         1.72638       -0.127405E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51335609     iterations=    13 aa     -1.79340       -0.570181         2.25430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39728753     iterations=    14 aa      2.46181        0.460283        0.487721    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08804921     iterations=    14 aa    -0.959126       -0.894128         2.84108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73420153     iterations=    12 aa    -0.866467         1.81474       -0.442135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51335609     iterations=    14 aa      1.24032         1.21196        -1.98094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82277399     iterations=    13 aa      1.55268        -2.07435         1.61171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46680934     iterations=    13 aa     -2.97157       -0.354356       -0.775525E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35964450     iterations=    15 aa    -0.949486        -1.32083         1.64783    
guidesymopt> BEST orientation guidesym value     -21.08804921     for aa    -0.9591260975       -0.8941275986         2.841082716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0686948     RMS=    0.7536640717E-02
guidesymcheck> mean and sd:         0.4212000427        0.3091857616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4875038581        1.4875038581       -3.6812346998
guidesymcheck> mean and sd:         0.4279593954        0.3514010287 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.6185636717        2.2274165304       -3.6994354970
      55        1.9286635399        3.4161673980       -3.6812346998
guidesymcheck> suggest replacing atom       55 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17636 E=     -120.1686119395 steps=  126 RMS= 0.62464E-02                               t=     1081.2
guidesymcheck> suggest replacing atom       61 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17637 E=     -119.6009827570 steps=   83 RMS= 0.72051E-02                               t=     1081.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17638 E=    -120.264145888807     steps=   93 RMS= 0.57645E-02 Markov E=    -121.068694836696     t=     1081.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17639 E=    -120.322456733404     steps=   74 RMS= 0.73593E-02 Markov E=    -121.068694836696     t=     1081.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17640 E=    -119.350683654025     steps=   82 RMS= 0.78744E-02 Markov E=    -121.068694836696     t=     1081.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17641 E=    -121.064465677342     steps=   63 RMS= 0.76057E-02 Markov E=    -121.068694836696     t=     1081.4
guidesymopt> initial guidesym value for identity orientation=    -20.44718107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46561562    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46882949     iterations=     8 aa     -2.85855        0.735271       -0.227922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41831056     iterations=     7 aa     -1.39372        -1.54472       -0.420385    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51245215     iterations=    16 aa     -2.30855       -0.920771        -2.05517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19590809     iterations=     7 aa      2.28812         1.41771       -0.619784    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04858296     iterations=    12 aa      1.63073         1.39281       -0.163711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47053354     iterations=    14 aa    -0.806206E-01    -1.61860       -0.334682E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09788130     iterations=    21 aa      1.63589         2.58149         1.37156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61804917     iterations=    12 aa     0.752414         1.42274        0.909897    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82969746     iterations=    10 aa     0.303218         1.13709         1.05341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38564731     iterations=    12 aa     -1.23926        0.199828E-02    0.344239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95325877     iterations=     6 aa    -0.208935         2.37112       -0.851812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95325877     iterations=     7 aa     -2.34432       -0.617881        0.950444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73009523     iterations=    12 aa      2.22029        -1.76069       -0.909504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38564731     iterations=    12 aa      1.72984       -0.843186       -0.342320    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09788130     iterations=     9 aa      2.45707        0.407053        0.957309    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09788130     iterations=    14 aa    -0.803168        0.376857        0.703372    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09788130     iterations=    15 aa      2.34116         1.29557         1.20059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45164805     iterations=    16 aa     0.978113         1.47918        -1.28553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54868076     iterations=     8 aa      1.22715       -0.147372       -0.182660E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73009523     iterations=    16 aa      2.40732        0.748883       -0.274614    
guidesymopt> BEST orientation guidesym value     -21.09788130     for aa      2.457067985        0.4070528391        0.9573091054     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0644657     RMS=    0.7605721363E-02
guidesymcheck> mean and sd:         0.4275864354        0.3459498127 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.5563980310        1.5563980310       -3.6960275409
      55        1.8863489017        1.8863489017       -3.6633950599
guidesymcheck> suggest replacing atom       55 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17642 E=     -120.1684795534 steps=  121 RMS= 0.71010E-02                               t=     1081.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17643 E=     -119.6015223524 steps=   75 RMS= 0.61174E-02                               t=     1081.5
guidesymcheck> mean and sd:         0.4204728076        0.3025882653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4239639095        3.3103128112       -2.6139798690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17644 E=    -119.550378258283     steps=  103 RMS= 0.57068E-02 Markov E=    -121.064465677342     t=     1081.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17645 E=    -120.512009953328     steps=   88 RMS= 0.56003E-02 Markov E=    -121.064465677342     t=     1081.6
guidesymopt> initial guidesym value for identity orientation=    -20.51864388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19299794    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19299794     iterations=    13 aa     0.630193         1.10644        -2.35653    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19299794     iterations=    13 aa    -0.574525        0.776126       -0.283804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76627666     iterations=    18 aa    -0.649203         2.32583       -0.668796    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71731100     iterations=    15 aa      2.30035       -0.124916E-01   -0.496705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56311137     iterations=     9 aa     -1.22701        -1.06277         2.05202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56830413     iterations=     8 aa      1.05804         1.16097        -1.88174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44904271     iterations=    10 aa    -0.490374        -1.72084         1.18333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59803740     iterations=    14 aa     -2.61212        0.547671       -0.986936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35607923     iterations=    12 aa     0.375430         1.80449       -0.680235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50821370     iterations=     9 aa    -0.515169       -0.155596E-01     2.68879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76627666     iterations=    13 aa     -2.37805        0.133034        0.557511    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19299794     iterations=    13 aa    -0.542721        -2.36058        -1.07538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40955579     iterations=     7 aa      1.49458         1.34687        -1.14729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59803740     iterations=    16 aa     0.954687       -0.302024        -2.37186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82453558     iterations=    13 aa     -2.22701        -1.56391         1.46796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38882394     iterations=    15 aa      1.97032       -0.470978       -0.777032E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58498318     iterations=    13 aa     -1.38048        -1.80914        0.315337    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19299794     iterations=     9 aa    -0.897306        0.398798        0.665123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61498103     iterations=     8 aa    -0.895249         1.75609        -1.52609    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19299794     iterations=    12 aa    -0.357344        -2.35935        -1.00691    
guidesymopt> BEST orientation guidesym value     -21.19299794     for aa    -0.8973057352        0.3987979332        0.6651233708     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5120100     RMS=    0.5600329571E-02
guidesymcheck> mean and sd:         0.4082986454        0.2883596889 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3840442287        0.2497732075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.1338752253        1.3564376223       -3.7544083155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17646 E=    -118.796305758109     steps=  135 RMS= 0.75705E-02 Markov E=    -120.512009953328     t=     1081.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17647 E=    -120.053524774174     steps=  151 RMS= 0.64349E-02 Markov E=    -120.512009953328     t=     1081.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17648 E=    -120.509177977668     steps=   92 RMS= 0.65455E-02 Markov E=    -120.512009953328     t=     1081.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17649 E=    -119.077426124026     steps=  139 RMS= 0.54871E-02 Markov E=    -120.509177977668     t=     1082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17650 E=    -119.460975592777     steps=  118 RMS= 0.70858E-02 Markov E=    -120.509177977668     t=     1082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17651 E=    -119.617559478875     steps=  118 RMS= 0.63883E-02 Markov E=    -120.509177977668     t=     1082.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17652 E=    -120.474107913171     steps=   78 RMS= 0.66333E-02 Markov E=    -120.509177977668     t=     1082.2
guidesymopt> initial guidesym value for identity orientation=    -20.54103814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91096310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67249337     iterations=    13 aa     -1.55209         2.36254         1.54850    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14579638     iterations=    10 aa      2.33529        0.486508         1.02490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62834139     iterations=    12 aa     -2.23700        -1.32849        -1.87195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48689594     iterations=     7 aa     0.712827         1.70639        0.241898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80643954     iterations=     8 aa    -0.922646       -0.496739       -0.658729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32812622     iterations=     8 aa    -0.303729        -1.42674        -2.46832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57587804     iterations=    19 aa     0.194113        -1.70532        -2.37184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64326972     iterations=    12 aa      1.11254       -0.830101        -1.80821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51138875     iterations=     9 aa    -0.385815       -0.180285        -2.66972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41761821     iterations=    17 aa      1.54569        -1.34000        -1.26503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42374074     iterations=    10 aa     -1.21750       -0.880538        -1.61660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43910028     iterations=    21 aa      1.07599         2.29166       -0.244742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42374074     iterations=     6 aa     0.991038         1.63303       -0.787083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56588213     iterations=    10 aa      3.20546       -0.330296        0.320265E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57587804     iterations=     7 aa     0.336308        -1.61189        -2.23797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51919353     iterations=    15 aa      3.04003        -1.47822       -0.128769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42374074     iterations=    18 aa     0.801213        -1.12034         1.01285    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14579638     iterations=    20 aa      2.29458        0.939354         1.18490    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14579638     iterations=    12 aa     -1.25882        -2.27187        -1.32730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41079012     iterations=    11 aa     -1.17658        -2.65174       -0.277503    
guidesymopt> BEST orientation guidesym value     -21.14579638     for aa     -1.258823950        -2.271868090        -1.327298204     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4741079     RMS=    0.6633313920E-02
guidesymcheck> mean and sd:         0.4329902117        0.3472518995 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8962416668        1.8962416668       -3.2560916906
guidesymcheck> mean and sd:         0.4151661343        0.2989597030 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17653 E=    -119.920380858073     steps=  100 RMS= 0.76906E-02 Markov E=    -120.474107913171     t=     1082.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17654 E=    -119.890795226502     steps=   92 RMS= 0.69603E-02 Markov E=    -120.474107913171     t=     1082.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17655 E=    -119.964691813760     steps=  134 RMS= 0.60032E-02 Markov E=    -120.474107913171     t=     1082.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17656 E=    -119.629742177982     steps=   84 RMS= 0.71402E-02 Markov E=    -120.474107913171     t=     1082.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17657 E=    -120.634063951610     steps=   75 RMS= 0.70135E-02 Markov E=    -120.474107913171     t=     1082.5
guidesymopt> initial guidesym value for identity orientation=    -20.23287190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42146547    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87363318     iterations=    12 aa      1.50071        0.374069       -0.812330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37270464     iterations=    16 aa      1.56384        -1.08555         1.56819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58922196     iterations=     9 aa     -2.29116        0.751469        0.559259    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58922196     iterations=    10 aa     -1.55402         1.74900        0.505681E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45552071     iterations=    12 aa     -1.51894       -0.303280         1.94362    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83335832     iterations=    10 aa      1.97500         1.92195         1.48305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10879451     iterations=    17 aa     0.883525       -0.181310         2.85214    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83335832     iterations=    14 aa     -1.07834       -0.957239         2.67458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43705457     iterations=    10 aa      2.00867        0.876429         1.18415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58922196     iterations=    19 aa     -2.53986       -0.745646         1.03876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26527611     iterations=    14 aa      2.24010         2.05703       -0.214586E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21801144     iterations=     9 aa     0.755143         1.71302        0.290737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35959807     iterations=    12 aa     0.793277        0.337981       -0.872769E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71298235     iterations=    11 aa     0.486493         2.12148        0.646108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71298235     iterations=    14 aa      1.06744         1.83262        0.294832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83335832     iterations=     8 aa    -0.866252        -2.30909        -1.20793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71298235     iterations=    18 aa      1.76229         1.17289       -0.250332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22942272     iterations=     7 aa    -0.687127       -0.141715         2.36216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35678478     iterations=     8 aa     0.312352E-01     2.06045        -1.08271    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83335832     iterations=    11 aa      2.28631         1.01810         1.25796    
guidesymopt> BEST orientation guidesym value     -20.83335832     for aa     -1.078343878       -0.9572393775         2.674583750     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6340640     RMS=    0.7013534186E-02
guidesymcheck> mean and sd:         0.4364565860        0.3188836531 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538183592        0.3536119095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0959673311        3.4225970884       -3.2302142220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17658 E=    -120.093284224528     steps=  113 RMS= 0.61558E-02 Markov E=    -120.634063951610     t=     1082.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17659 E=    -120.633144017335     steps=   64 RMS= 0.63482E-02 Markov E=    -120.634063951610     t=     1082.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17660 E=    -120.137660053664     steps=   74 RMS= 0.63962E-02 Markov E=    -120.633144017335     t=     1082.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17661 E=    -120.745141789161     steps=  178 RMS= 0.66789E-02 Markov E=    -120.633144017335     t=     1082.8
guidesymopt> initial guidesym value for identity orientation=    -20.48678935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88206832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44060208     iterations=    13 aa     -1.21281        -1.07393        -1.91198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56716866     iterations=    10 aa      1.09244         1.71927        -2.43025    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88391128     iterations=    12 aa     0.749542        -2.02796       -0.330259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39832293     iterations=    15 aa    -0.794883        -1.63351         2.01811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40134346     iterations=    13 aa     -2.28675        -1.09445        -1.34545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76316855     iterations=     8 aa     0.557857         1.19674        -2.35129    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88391128     iterations=    15 aa    -0.909463        -2.21469        -1.11703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56716866     iterations=    18 aa      1.27892        -1.20384       -0.304408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53292664     iterations=     9 aa    -0.290812        0.747393        -1.37514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53292664     iterations=    13 aa     0.414339        0.995894        -2.78612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67171368     iterations=    13 aa     0.811280         2.19527        0.470534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40134346     iterations=     7 aa     -1.05192        0.508208         1.72871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39592528     iterations=    11 aa    -0.498391         1.16602         2.76973    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94514426     iterations=    18 aa     0.434164         2.46630       -0.838973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67171368     iterations=    12 aa    -0.394943       -0.768147        0.639586    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94514426     iterations=    22 aa     0.599601         2.45909       -0.890468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51789384     iterations=    12 aa     0.375869E-01   -0.355157E-01    -1.34636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88391128     iterations=     9 aa    -0.360210        -2.26283       -0.892247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36628709     iterations=     7 aa      1.63574         1.47674        0.948382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56716866     iterations=     9 aa    -0.541280E-01     1.60877        -1.60617    
guidesymopt> BEST orientation guidesym value     -20.94514426     for aa     0.4341635036         2.466303692       -0.8389727215     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7451418     RMS=    0.6678917672E-02
guidesymcheck> mean and sd:         0.4861138990        0.3974090883 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7758416994        1.7758416994       -3.5243521324
guidesymcheck> mean and sd:         0.4883780368        0.3726697808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6252769212        1.7284436272       -3.6347287135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17662 E=    -119.628337451498     steps=  140 RMS= 0.68142E-02 Markov E=    -120.745141789161     t=     1082.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17663 E=    -118.800522179664     steps=  128 RMS= 0.44936E-02 Markov E=    -120.745141789161     t=     1083.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17664 E=    -120.734114819013     steps=  103 RMS= 0.72759E-02 Markov E=    -120.745141789161     t=     1083.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17665 E=    -120.873133022468     steps=   62 RMS= 0.74400E-02 Markov E=    -120.745141789161     t=     1083.1
guidesymopt> initial guidesym value for identity orientation=    -20.31706999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98966584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86702774     iterations=    11 aa     0.356715         1.23180        -2.13134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92566136     iterations=    11 aa     0.734252       -0.414266        0.701178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38409397     iterations=     9 aa     0.770966         1.58923        0.116395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37883003     iterations=    11 aa     0.224828E-01   -0.740594E-01    0.695529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39119717     iterations=     7 aa    -0.249662E-01    -2.37695         1.31295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92566136     iterations=    19 aa    -0.746757E-03   -0.889484        -1.28766    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15568922     iterations=    12 aa     -2.99922       -0.422972       -0.634543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92566136     iterations=     7 aa    -0.781537         2.20849       -0.346220    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47740300     iterations=     7 aa    -0.609616        -2.11285       -0.541481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48577115     iterations=    17 aa    -0.359072        -1.95880       -0.926087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54622522     iterations=    11 aa     -1.08192        -1.28821       -0.929074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57269679     iterations=     8 aa     -2.09539         1.38312        -1.00717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47740300     iterations=    10 aa     -1.94522        -1.47788        -1.18708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38409397     iterations=     9 aa     0.731357         1.60899        0.152720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33575218     iterations=     8 aa     0.931790         1.52412        -1.25565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47862744     iterations=    10 aa     -1.44560       -0.477544E-01    0.953665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55265938     iterations=    12 aa     0.498226        -1.63613        -1.80562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60319976     iterations=     7 aa      1.30886       -0.951704        -2.53608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48577115     iterations=     9 aa      2.21331        0.270034         1.50933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86702774     iterations=    14 aa     0.649726        -2.11079       -0.711119    
guidesymopt> BEST orientation guidesym value     -20.98966584     for aa     0.3954333105         1.033935704        -1.913788694     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8731330     RMS=    0.7439969235E-02
guidesymcheck> mean and sd:         0.4636130055        0.3376110614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5513694334        1.5513694334       -3.4650342261
guidesymcheck> mean and sd:         0.4772970086        0.3908862212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.1160013657        2.7537651249       -3.4360442363
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17666 E=    -120.848555868491     steps=   75 RMS= 0.66530E-02 Markov E=    -120.873133022468     t=     1083.1
guidesymopt> initial guidesym value for identity orientation=    -20.30967041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06411199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27585644     iterations=    12 aa    -0.127839        0.343125        -1.71218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06411199     iterations=    13 aa    -0.845297        0.449467        0.756287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54490671     iterations=    12 aa     0.502908       -0.265895        -1.82062    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72056361     iterations=    13 aa     0.399422        -1.14871         1.90442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57849007     iterations=     6 aa     0.894933       -0.468939        -1.70787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32247984     iterations=    14 aa     -1.03191         1.35547        -2.02210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94636330     iterations=    18 aa     0.763465       -0.365808        0.831705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41125393     iterations=     8 aa      2.13669       -0.539441        -1.69355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23549937     iterations=    10 aa      1.55905         2.42071       -0.271958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60748580     iterations=    16 aa    -0.721325         1.78641       -0.571435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52350478     iterations=    10 aa     0.891414        0.778210        -1.87817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94636330     iterations=    13 aa      1.69816         2.14104        -1.16061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52943430     iterations=    11 aa     0.319018        -1.86636        -1.98139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52943430     iterations=    10 aa      1.10768         1.28635         1.51647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90977835     iterations=    13 aa     -1.12410       -0.224399         1.56816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73584447     iterations=    12 aa    -0.827612         1.12098        -3.02292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37566961     iterations=    10 aa     -1.05989       -0.649773         1.44079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54490671     iterations=     9 aa     -2.53341         1.13184       -0.529751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51941547     iterations=    11 aa     0.301940        0.120585        0.585260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54490671     iterations=    15 aa     0.184553        0.511681         1.52461    
guidesymopt> BEST orientation guidesym value     -21.06411199     for aa    -0.8452973276        0.4494670263        0.7562873753     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8485559     RMS=    0.6652967361E-02
guidesymcheck> mean and sd:         0.4558054360        0.3459416394 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5650583096        1.5650583096       -3.5175126862
guidesymcheck> mean and sd:         0.4697909123        0.3990462475 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.0889851560        2.7144244665       -3.4235241505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17667 E=    -119.109984674180     steps=  130 RMS= 0.73581E-02 Markov E=    -120.848555868491     t=     1083.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17668 E=    -120.295225176440     steps=  120 RMS= 0.76508E-02 Markov E=    -120.848555868491     t=     1083.3
guidesymopt> initial guidesym value for identity orientation=    -20.06671579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03509716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47520970     iterations=    10 aa    -0.977635        -1.35184       -0.763472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16503530     iterations=     8 aa      1.59552       -0.622750         1.39884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45549896     iterations=    13 aa      2.01872        0.140050        0.472466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48763763     iterations=     8 aa     -1.41282       -0.533465         1.42859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47520970     iterations=     6 aa     0.311063         1.49754       -0.122004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10383094     iterations=    12 aa     -1.92616        -1.47036       -0.360636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45549896     iterations=     6 aa      2.00854       -0.536317E-01    0.350657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45549896     iterations=    15 aa      1.37652        -1.53268       -0.685462    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35783654     iterations=     8 aa      1.67931       -0.919130        -1.39474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30263850     iterations=    13 aa      1.87885        -1.85338        0.123087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53849251     iterations=    13 aa    -0.361733         1.91512       -0.487926    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46112924     iterations=    10 aa     -1.10662        -1.29606         1.64221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30263850     iterations=     8 aa      2.32373         2.04496        0.798763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39245962     iterations=     9 aa      1.18076        -2.07693         1.42216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48763763     iterations=    10 aa     -1.17604        0.670213       -0.266094E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52931596     iterations=    16 aa     0.114124         1.08723         1.53417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27934124     iterations=    13 aa    -0.443509        -1.78568         1.09601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48763763     iterations=     7 aa      1.68489       -0.614122        0.219090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52931596     iterations=    12 aa      1.06828       -0.382939        -1.75983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81490654     iterations=    20 aa      1.94140        -2.11928        -1.47372    
guidesymopt> BEST orientation guidesym value     -21.03509716     for aa    -0.2132054259        0.8838727496       -0.7797338665     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2952252     RMS=    0.7650816280E-02
guidesymcheck> mean and sd:         0.4515453812        0.3897047488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3660681399        2.3660681399       -3.6281235939
guidesymcheck> mean and sd:         0.4445069232        0.3443212122 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17669 E=    -119.162779787767     steps=   81 RMS= 0.58928E-02 Markov E=    -120.295225176440     t=     1083.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17670 E=    -120.354295581730     steps=   91 RMS= 0.79923E-02 Markov E=    -120.295225176440     t=     1083.4
guidesymopt> initial guidesym value for identity orientation=    -19.97127047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78874306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60046496     iterations=    13 aa    -0.127510         1.17719         1.91772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18979838     iterations=    19 aa      2.66089         1.21589        0.759901    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78874306     iterations=    12 aa     -2.03148        -1.88638        -1.31394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55355004     iterations=     9 aa     0.636154        0.855205        0.155703    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79427908     iterations=    18 aa    -0.390777       -0.849724        0.604698    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79427908     iterations=    12 aa     -1.41712         2.22311         1.26639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23237547     iterations=    17 aa     0.538640        -1.84643         2.11080    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79427908     iterations=     8 aa      2.35125        -1.07082        -1.21075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53030480     iterations=    11 aa      2.15649       -0.344634        0.476730    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36879976     iterations=    17 aa    -0.190611        -1.60508        0.166511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26011417     iterations=    11 aa     -1.29427         1.45187         1.12991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17143588     iterations=    21 aa      1.41396        -1.22671        0.723736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26011417     iterations=    10 aa     0.939965        -1.13754         1.28390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19598403     iterations=    12 aa     -1.85710        0.114255       -0.984360E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24075057     iterations=    10 aa     0.130559       -0.324250         2.29024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55355004     iterations=    10 aa     0.928305        0.552585       -0.556257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60046496     iterations=    15 aa     -1.57939        -1.46884        0.152557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18979838     iterations=    11 aa    -0.538759        0.147625         1.25329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78874306     iterations=    11 aa     -1.08185       -0.373420         2.27590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19598403     iterations=    17 aa     0.994325E-01    -1.77596        -2.37205    
guidesymopt> BEST orientation guidesym value     -20.79427908     for aa      2.351246373        -1.070820165        -1.210747696     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3542956     RMS=    0.7992305681E-02
guidesymcheck> mean and sd:         0.4619074898        0.3348545612 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4708792765        0.3739592953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8895349953        2.6492034999       -3.5246809920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17671 E=    -118.807703452270     steps=  140 RMS= 0.75408E-02 Markov E=    -120.354295581730     t=     1083.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17672 E=    -120.326795736650     steps=   79 RMS= 0.75036E-02 Markov E=    -120.354295581730     t=     1083.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17673 E=    -120.226500718440     steps=  110 RMS= 0.78971E-02 Markov E=    -120.354295581730     t=     1083.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17674 E=    -120.329951993211     steps=  135 RMS= 0.71714E-02 Markov E=    -120.354295581730     t=     1083.8
guidesymopt> initial guidesym value for identity orientation=    -20.22571804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51095366    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27634708     iterations=    10 aa      2.40104       -0.145845       -0.892490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79652994     iterations=     7 aa     -2.14100       -0.814721       -0.389837    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99141825     iterations=     9 aa     -1.12584       -0.561879         2.51562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40663708     iterations=     9 aa      2.10294        0.267232        0.479728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79138656     iterations=    14 aa     -1.32467       -0.361718       -0.746099E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43023906     iterations=    10 aa      1.39752       -0.884025E-01   -0.161073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79652994     iterations=    12 aa     -2.21185       -0.648745       -0.470332    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27634708     iterations=     8 aa     -1.61656         2.16585         1.29940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99141825     iterations=    13 aa      2.28746         1.59853         1.37151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99141825     iterations=    10 aa    -0.739433        0.556448        0.518829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99141825     iterations=    11 aa      1.67282         2.65723         1.44378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99141825     iterations=    21 aa     0.742039        0.957010        -2.37650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79652994     iterations=    10 aa     0.643037        0.602306        0.368970E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82228523     iterations=     8 aa     0.306451        -1.08418       -0.911222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68583025     iterations=     9 aa     0.241986        0.748784         1.39529    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82228523     iterations=     9 aa     -1.81862         1.00381        0.348901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99141825     iterations=    10 aa    -0.992634        0.155291         1.42111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41477509     iterations=    19 aa     -1.93112        -2.45880       -0.288769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33617947     iterations=     9 aa     -1.85494        0.333935E-01     1.43603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69611655     iterations=    10 aa    -0.773152       -0.754924        -2.83741    
guidesymopt> BEST orientation guidesym value     -21.27634708     for aa     -1.616564551         2.165850655         1.299399613     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3299520     RMS=    0.7171391550E-02
guidesymcheck> mean and sd:         0.4354450347        0.4173643371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.3899082726        2.3899082726       -3.3541181690
guidesymcheck> mean and sd:         0.4262176889        0.3600090150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17675 E=    -119.475165306719     steps=  134 RMS= 0.74289E-02 Markov E=    -120.329951993211     t=     1083.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17676 E=    -119.551307725144     steps=  136 RMS= 0.77304E-02 Markov E=    -120.329951993211     t=     1083.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17677 E=    -119.841050551754     steps=  128 RMS= 0.76550E-02 Markov E=    -120.329951993211     t=     1084.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17678 E=    -120.025879517504     steps=   95 RMS= 0.66672E-02 Markov E=    -120.329951993211     t=     1084.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17679 E=    -120.380459722533     steps=  146 RMS= 0.62269E-02 Markov E=    -120.329951993211     t=     1084.2
guidesymopt> initial guidesym value for identity orientation=    -20.03653314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80298728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04444477     iterations=    12 aa    -0.832677         1.52358       -0.276510    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80298728     iterations=    11 aa     0.574570        0.755745         1.01429    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80298728     iterations=    16 aa     0.929327       -0.294862        -1.26271    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84673551     iterations=    19 aa    -0.169211       -0.908132        0.978935    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84673551     iterations=    26 aa    -0.915957       -0.217685        -1.16846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08382846     iterations=     9 aa     0.443903       -0.574546E-01    0.316040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08826644     iterations=    11 aa     -1.51401        -2.45339        0.254796    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84673551     iterations=    13 aa    -0.580311       -0.667005       -0.119331E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21951995     iterations=     8 aa    -0.129837        0.147129         1.74460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20507588     iterations=     8 aa      2.45511       -0.878872        0.913720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58118467     iterations=    17 aa      1.12010        0.486629       -0.576591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38950959     iterations=    12 aa     0.913720       -0.325264        0.686342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52776870     iterations=    16 aa      2.42680       -0.401057        0.418091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62123045     iterations=    14 aa     -1.05398       -0.116862         1.65834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62123045     iterations=    11 aa      2.36335        0.587719E-01    0.865580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80298728     iterations=    11 aa     0.912335        0.879118E-01   -0.517494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17722487     iterations=    13 aa     0.729817        -1.32603        0.738833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80298728     iterations=    10 aa     -1.97343         1.49705        -1.02872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03031058     iterations=     6 aa     -1.72734        0.150939        -2.52778    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84673551     iterations=    23 aa      2.44799       -0.169798       -0.931297    
guidesymopt> BEST orientation guidesym value     -20.84673551     for aa      2.447985367       -0.1697981742       -0.9312968248     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3804597     RMS=    0.6226914654E-02
guidesymcheck> mean and sd:         0.4389228863        0.3162953478 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4543171186        0.3322364070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4652987253        2.5275149468       -3.4120465283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17680 E=    -119.181647341693     steps=  110 RMS= 0.67074E-02 Markov E=    -120.380459722533     t=     1084.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17681 E=    -119.706484059799     steps=   94 RMS= 0.52229E-02 Markov E=    -120.380459722533     t=     1084.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17682 E=    -120.379480960968     steps=   67 RMS= 0.75412E-02 Markov E=    -120.380459722533     t=     1084.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17683 E=    -119.008480263433     steps=  122 RMS= 0.75408E-02 Markov E=    -120.379480960968     t=     1084.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17684 E=    -119.728702024561     steps=  183 RMS= 0.48195E-02 Markov E=    -120.379480960968     t=     1084.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17685 E=    -120.088372418733     steps=   98 RMS= 0.59676E-02 Markov E=    -120.379480960968     t=     1084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17686 E=    -119.472514344698     steps=   63 RMS= 0.75513E-02 Markov E=    -120.379480960968     t=     1084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17687 E=    -120.380730475296     steps=   97 RMS= 0.63959E-02 Markov E=    -120.379480960968     t=     1084.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17688 E=    -120.290241884770     steps=   62 RMS= 0.54177E-02 Markov E=    -120.380730475296     t=     1084.7
guidesymopt> initial guidesym value for identity orientation=    -20.08419969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97002832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68287700     iterations=    10 aa    -0.741616        -1.05524        -2.04793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29083049     iterations=    20 aa    -0.157941        0.231218       -0.607511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21846878     iterations=     7 aa     -1.21764        0.608960        -1.24123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68287700     iterations=    16 aa     0.301939        -1.00983       -0.450385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69666890     iterations=    12 aa     -2.08890         1.25146       -0.925210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26524061     iterations=    12 aa      1.81966       -0.456161E-01    0.872595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42220673     iterations=    11 aa     -1.26020       -0.578053E-01   -0.997321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41493468     iterations=    17 aa    -0.314852        -2.32941        -2.36487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80164800     iterations=    16 aa      1.81921         1.31732       -0.243379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23321927     iterations=     4 aa      1.89751        -1.04576         2.24994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39531325     iterations=    16 aa     0.355090         1.50276        -2.36489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59437375     iterations=    10 aa    -0.243700        -1.04212         1.41333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39531325     iterations=    12 aa      1.80102         1.41495         1.30014    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97002832     iterations=    12 aa    -0.160140        0.983254        -1.14830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37361127     iterations=    16 aa    -0.371015         1.52828        -1.78710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76961692     iterations=     9 aa    -0.602281        -1.13905        -2.32217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11178550     iterations=     7 aa     -2.28915        -1.16076        -2.00662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59437375     iterations=     8 aa     0.685498         2.17490        0.775750    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97002832     iterations=    22 aa    -0.956107E-01    -2.35896       -0.877310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41493468     iterations=    19 aa    -0.661809         1.83741        -1.81032    
guidesymopt> BEST orientation guidesym value     -20.97002832     for aa    -0.1601401587        0.9832544043        -1.148299147     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2902419     RMS=    0.5417731388E-02
guidesymcheck> mean and sd:         0.4485350915        0.3000135695 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3529961899        1.3529961899       -3.1656491043
guidesymcheck> mean and sd:         0.4506070362        0.2980278315 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17689 E=    -119.207761311718     steps=  138 RMS= 0.72374E-02 Markov E=    -120.290241884770     t=     1084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17690 E=    -120.273642471257     steps=   48 RMS= 0.55724E-02 Markov E=    -120.290241884770     t=     1084.9
guidesymopt> initial guidesym value for identity orientation=    -20.06413893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96587016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04402905     iterations=     7 aa    -0.448003       -0.900897         2.07474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76864649     iterations=    18 aa     0.492847        -1.02761         2.13643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35949552     iterations=    10 aa     -1.33520         1.04260        -1.00723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36789208     iterations=    14 aa    -0.909509        0.710887       -0.428846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27686379     iterations=     7 aa     0.594310E-01   -0.415559         2.53493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57148777     iterations=     9 aa    -0.968893        -1.92137        0.341563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66012861     iterations=    13 aa     -2.77757         1.54102         1.16240    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96587016     iterations=    14 aa    -0.105156         1.00134        -1.23918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76864649     iterations=    11 aa      2.32966        -1.29197        -1.27726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67276146     iterations=    17 aa    -0.341043         2.11230       -0.448950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76864649     iterations=    17 aa     0.255995        -1.02845         1.77471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57148777     iterations=    14 aa      1.13622       -0.893268        -2.60601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35735741     iterations=    10 aa      1.30812         1.71673         1.56807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49490338     iterations=     8 aa     -1.21906         1.70177        -1.11312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45297105     iterations=    11 aa    -0.552466        -2.43200        0.710110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76864649     iterations=    12 aa     -1.85995         2.01293         1.33736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36789208     iterations=     5 aa    -0.906414        -1.23690         2.32880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76864649     iterations=     9 aa      2.33615        0.271016       -0.773839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35329486     iterations=     8 aa    -0.719354       -0.994332        0.576235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27686379     iterations=     9 aa      2.02757         1.99056        0.152238    
guidesymopt> BEST orientation guidesym value     -20.96587016     for aa    -0.1051564079         1.001337478        -1.239178989     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2736425     RMS=    0.5572371468E-02
guidesymcheck> mean and sd:         0.4484450185        0.2928423741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4394032052        0.2855803979 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17691 E=    -119.602422089681     steps=  103 RMS= 0.77336E-02 Markov E=    -120.273642471257     t=     1084.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17692 E=    -119.410123283526     steps=   93 RMS= 0.70411E-02 Markov E=    -120.273642471257     t=     1085.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17693 E=    -119.997590478992     steps=   89 RMS= 0.68486E-02 Markov E=    -120.273642471257     t=     1085.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17694 E=    -120.362649185821     steps=   50 RMS= 0.65730E-02 Markov E=    -120.273642471257     t=     1085.1
guidesymopt> initial guidesym value for identity orientation=    -20.25615103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60107397    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48152876     iterations=     9 aa      1.03576        0.744302         1.29215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31226006     iterations=     8 aa     -2.47273        0.307382        -1.95920    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85647895     iterations=    14 aa    -0.816149E-01    -1.08952        -1.59884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82039803     iterations=    11 aa     0.191938        -1.05612       -0.667872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46582140     iterations=    14 aa     -1.19160       -0.250365         1.11977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60107397     iterations=    13 aa     -1.66282         2.44574        0.479066E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69056389     iterations=    16 aa    -0.550219       -0.425863       -0.173807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41013867     iterations=     7 aa    -0.353440       -0.170295         2.48063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32352727     iterations=    10 aa     -2.92070       -0.664049       -0.609387E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53581715     iterations=     9 aa     0.854451        -1.44230         2.44510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60107397     iterations=     8 aa     -1.33600         2.63597        0.127206E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24663621     iterations=    11 aa     -2.35417       -0.942438        -1.05611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25451673     iterations=     9 aa    -0.707157        -1.88074        0.188235E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90104802     iterations=    16 aa     0.893547        0.102598       -0.394703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48989556     iterations=     7 aa     0.541878        0.496873         2.25033    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90104802     iterations=    10 aa    -0.237927        -2.54343         1.11716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82039803     iterations=    12 aa      1.33495         1.99982        -1.26558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09481415     iterations=    14 aa      2.30284        0.370617        0.161552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31226006     iterations=    12 aa      2.22047       -0.637688         1.78798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35723980     iterations=     8 aa    -0.705418E-01    0.206470        -3.09764    
guidesymopt> BEST orientation guidesym value     -20.90104802     for aa     0.8935469371        0.1025981984       -0.3947026617     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3626492     RMS=    0.6572958288E-02
guidesymcheck> mean and sd:         0.4696127351        0.4466984647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.3618550261        2.3618550261       -3.3107946321
guidesymcheck> mean and sd:         0.4927946766        0.4787084557 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.0054046628        3.7931906754       -3.3517326717
       7        2.4973291527        3.1470300929       -3.5104719422
guidesymcheck> suggest replacing atom        7 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17695 E=     -118.9157791347 steps=   59 RMS= 0.63547E-02                               t=     1085.2
guidesymcheck> suggest replacing atom       50 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17696 E=     -120.1309600085 steps=   49 RMS= 0.63733E-02                               t=     1085.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17697 E=    -118.876527980156     steps=   81 RMS= 0.66542E-02 Markov E=    -120.362649185821     t=     1085.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17698 E=    -120.358482084039     steps=   48 RMS= 0.77176E-02 Markov E=    -120.362649185821     t=     1085.3
guidesymopt> initial guidesym value for identity orientation=    -20.24381615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80273379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61451058     iterations=    16 aa     0.610443E-01   -0.168400       -0.167599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41763079     iterations=     8 aa     0.517928        0.454043         2.13822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40512501     iterations=    18 aa     -1.51100        0.977504         1.40314    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41763079     iterations=     7 aa     0.209466       -0.595975        -1.64857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68463115     iterations=     7 aa    -0.935857       -0.303481       -0.415218    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80273379     iterations=    16 aa     -1.83645        -1.31683        0.299371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68463115     iterations=    23 aa    -0.647115       -0.751612        0.588488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33018776     iterations=     5 aa     0.334894        0.497406        -1.78768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32725398     iterations=    15 aa     -1.22287       -0.637990E-01    0.805868    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86945215     iterations=     8 aa    -0.643394        -1.08080        -1.89615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66187102     iterations=     7 aa      1.30708         2.07295        0.226238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68064284     iterations=    12 aa     0.111415        -2.26731       -0.633339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36063668     iterations=     8 aa     -2.19912       -0.436550        -1.63531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75302887     iterations=    17 aa     0.476734        -2.23584       -0.624294    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86945215     iterations=    10 aa     -2.39904       -0.264578         1.27977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80273379     iterations=    14 aa     -1.78814        -1.39009        0.340503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51936060     iterations=    10 aa     -1.57897       -0.956480        0.695573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80273379     iterations=    20 aa     0.207034         1.04825         1.90089    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86945215     iterations=    11 aa      1.16129       -0.214137         1.54438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68463115     iterations=     6 aa     0.556180         2.24146        0.869159    
guidesymopt> BEST orientation guidesym value     -20.86945215     for aa     -2.399042252       -0.2645779330         1.279771429     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3584821     RMS=    0.7717640650E-02
guidesymcheck> mean and sd:         0.4967812428        0.3445531156 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5034624185        0.3773753242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0238453030        3.1955620702       -3.4688504603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17699 E=    -120.448944472588     steps=   95 RMS= 0.62106E-02 Markov E=    -120.358482084039     t=     1085.3
guidesymopt> initial guidesym value for identity orientation=    -20.21840257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55277417    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85776612     iterations=    10 aa    -0.712003        -1.09956        -1.98720    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32802606     iterations=     8 aa      1.88051         1.20687         1.22172    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85776612     iterations=     9 aa    -0.156092        -1.14295        -1.22757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55277417     iterations=    12 aa     0.947969         2.82518       -0.179340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67377271     iterations=    10 aa      1.00249       -0.757324        -2.45897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67377271     iterations=    12 aa     -1.05347        -1.98387        0.407390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67377271     iterations=     9 aa     -1.96750        -1.04210       -0.246878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28993041     iterations=    21 aa     0.312760         2.06074         1.53007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26033472     iterations=    11 aa      1.69023        0.551420        0.763523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76208407     iterations=    23 aa     0.677260        -1.01539         2.35630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75255839     iterations=    18 aa     0.445523        0.884459         1.46336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28082803     iterations=    10 aa    -0.764938E-01    -1.67480         1.75135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82804919     iterations=    19 aa      1.67884         2.08852        -1.42609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71584073     iterations=    24 aa     -1.06614       -0.301394         1.98439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32899656     iterations=    10 aa     0.675003         2.89788       -0.742321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33480425     iterations=     8 aa     0.345498E-01    0.341338        -1.80113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76208407     iterations=    28 aa     0.239162         2.28663        0.652225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75255839     iterations=    15 aa     -2.20601        0.788218       -0.688133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75255839     iterations=    21 aa      1.00906        -2.68398         1.37684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76208407     iterations=    24 aa     -1.75784         2.04512         1.32962    
guidesymopt> BEST orientation guidesym value     -20.85776612     for aa    -0.1560916948        -1.142945893        -1.227565918     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4489445     RMS=    0.6210572442E-02
guidesymcheck> mean and sd:         0.4782033526        0.3665380925 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8845502351        1.8845502351       -3.4989393390
guidesymcheck> mean and sd:         0.4770005349        0.3612159986 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17700 E=    -119.343530357719     steps=  111 RMS= 0.77255E-02 Markov E=    -120.448944472588     t=     1085.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17701 E=    -120.488679744077     steps=   64 RMS= 0.47015E-02 Markov E=    -120.448944472588     t=     1085.5
guidesymopt> initial guidesym value for identity orientation=    -20.28250530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95891438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95891438     iterations=    13 aa      1.15314         2.26114        -1.27695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79686179     iterations=    15 aa     0.290296        -1.05072         1.79123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69032102     iterations=    14 aa     -1.28117         2.38518        -1.28761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69032102     iterations=    18 aa     0.454702        0.875755         1.41697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69032102     iterations=    19 aa    -0.615817        -2.39006        0.995968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69032102     iterations=    17 aa    -0.745358        -2.32530        0.946332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79686179     iterations=     9 aa      1.65664         1.46451       -0.154237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70941834     iterations=    13 aa     0.118038        0.906625        -2.31523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69032102     iterations=    23 aa     -1.11983         2.52389        -1.32595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46155798     iterations=    16 aa    -0.114903        -1.66842         1.73008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72376820     iterations=    16 aa      1.47720        -1.65340       -0.517866E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44947243     iterations=     8 aa     -2.03992        -2.15555        0.973039E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55593703     iterations=    17 aa     0.103872E-01   -0.197167       -0.562793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40841208     iterations=    15 aa    -0.310873        0.950042         1.74145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32010376     iterations=    18 aa    -0.909094E-01     1.37773         1.38239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79686179     iterations=    15 aa     -1.02085       -0.100656        -1.40667    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95891438     iterations=     8 aa     -2.31870       -0.918335         1.22068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69032102     iterations=    12 aa     0.919682       -0.203889        -1.01318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45930217     iterations=    11 aa     0.866802        -1.58944        -1.70887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46589867     iterations=    10 aa      1.62787        0.895959        -1.50098    
guidesymopt> BEST orientation guidesym value     -20.95891438     for aa     -2.318697363       -0.9183348166         1.220678915     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4886797     RMS=    0.4701533247E-02
guidesymcheck> mean and sd:         0.4566975430        0.2955567569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4398158891        0.2872604845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3826730493        2.4119204455       -3.6073476013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17702 E=    -119.819195976241     steps=  154 RMS= 0.76411E-02 Markov E=    -120.488679744077     t=     1085.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17703 E=    -118.547889510204     steps=  106 RMS= 0.63100E-02 Markov E=    -120.488679744077     t=     1085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17704 E=    -119.112433346256     steps=  156 RMS= 0.64162E-02 Markov E=    -120.488679744077     t=     1085.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17705 E=    -119.687421900400     steps=  127 RMS= 0.60382E-02 Markov E=    -120.488679744077     t=     1085.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17706 E=    -119.520370040276     steps=  105 RMS= 0.79715E-02 Markov E=    -120.488679744077     t=     1085.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17707 E=    -119.434522463821     steps=  115 RMS= 0.59592E-02 Markov E=    -120.488679744077     t=     1086.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17708 E=    -119.815699395571     steps=  174 RMS= 0.59320E-02 Markov E=    -120.488679744077     t=     1086.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17709 E=    -119.631905662841     steps=   61 RMS= 0.78438E-02 Markov E=    -120.488679744077     t=     1086.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17710 E=    -120.488238821405     steps=   66 RMS= 0.58047E-02 Markov E=    -120.488679744077     t=     1086.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17711 E=    -120.413675662158     steps=   65 RMS= 0.79275E-02 Markov E=    -120.488238821405     t=     1086.2
guidesymopt> initial guidesym value for identity orientation=    -20.18390395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81426848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38235315     iterations=    15 aa     -1.65672        -2.79762        0.290006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43148984     iterations=    19 aa      1.31210       -0.979160        -1.07640    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92365200     iterations=    12 aa     0.121313        -1.03481        -1.18262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59719718     iterations=    13 aa      1.18107       -0.808713        -2.03851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81426848     iterations=    13 aa    -0.528709E-01    0.944888        -1.18942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38235315     iterations=     8 aa     -2.80472         1.01095        0.230459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44232968     iterations=     9 aa    -0.269833       -0.738429        0.140520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64374575     iterations=     6 aa     0.825915        -1.14049        -2.63273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25227997     iterations=    13 aa     0.715131         1.62287         1.12705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44232968     iterations=     8 aa      2.68618       -0.901388        -1.16784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81426848     iterations=    15 aa     0.817277        -2.12729       -0.349181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81426848     iterations=    12 aa      1.71887        -1.46922        0.179713    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92365200     iterations=    12 aa     -1.64350         1.41412        0.111753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26326150     iterations=    10 aa      2.48126        -1.78298       -0.248674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03769187     iterations=    12 aa     0.424549       -0.282051        -1.36494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78370597     iterations=    11 aa    -0.680850       -0.668168       -0.157064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33248587     iterations=    16 aa    -0.360063        -1.47907        -2.19728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78370597     iterations=    11 aa     0.971141E-01    -1.05094         1.46969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78370597     iterations=    14 aa     -2.31617         1.67928         1.47144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25227997     iterations=    14 aa      1.62381        0.312296       -0.325227    
guidesymopt> BEST orientation guidesym value     -20.92365200     for aa     0.1213132737        -1.034812082        -1.182623573     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4136757     RMS=    0.7927503896E-02
guidesymcheck> mean and sd:         0.4665700913        0.3529083982 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4695624042        0.3529609995 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17712 E=    -119.478810465310     steps=   86 RMS= 0.76668E-02 Markov E=    -120.413675662158     t=     1086.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17713 E=    -120.414541782026     steps=   73 RMS= 0.57469E-02 Markov E=    -120.413675662158     t=     1086.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17714 E=    -120.413418240970     steps=  106 RMS= 0.73500E-02 Markov E=    -120.414541782026     t=     1086.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17715 E=    -120.301259631411     steps=   72 RMS= 0.60918E-02 Markov E=    -120.413418240970     t=     1086.4
guidesymopt> initial guidesym value for identity orientation=    -20.26870697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52286555    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92693130     iterations=    10 aa      1.18910        0.103505         1.98112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95709542     iterations=    11 aa     -1.16944         1.81951       -0.198632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92693130     iterations=     7 aa     0.321762       -0.938588       -0.423716    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95709542     iterations=    11 aa     0.115697        -1.04294        -1.15578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77389138     iterations=     9 aa     -1.03569       -0.658264E-01     1.58774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49419322     iterations=    13 aa      1.70394        0.669592        -1.43802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57641576     iterations=     6 aa    -0.471268        0.844433         2.82771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49419322     iterations=    11 aa     -2.06809        0.309946        -2.17565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48910177     iterations=     8 aa      1.91416        0.602017         1.14738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32543741     iterations=     9 aa      1.52407         1.24566        -1.06129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39759837     iterations=    16 aa    -0.986961        0.949310         1.09066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73057093     iterations=    12 aa    -0.701944         2.31698         1.05719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46576867     iterations=    15 aa     -1.36504        -1.07959       -0.917100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52286555     iterations=    17 aa    -0.240665       -0.321710        -2.23376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19531020     iterations=    12 aa    -0.368852       -0.427461         1.55962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92693130     iterations=     7 aa      1.07746       -0.200965         1.50245    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95709542     iterations=    17 aa     -1.76171         1.25998        0.238734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24822217     iterations=     8 aa      1.59196        0.828990E-01    -2.57414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51139917     iterations=    12 aa     -1.74322        0.750626       -0.445523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50677391     iterations=     9 aa    -0.557088        -1.94021         1.78896    
guidesymopt> BEST orientation guidesym value     -20.95709542     for aa     0.1156965969        -1.042942041        -1.155783379     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3012596     RMS=    0.6091771067E-02
guidesymcheck> mean and sd:         0.4638945661        0.3581535158 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706195549        0.3635280867 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17716 E=    -119.569330460302     steps=  137 RMS= 0.57584E-02 Markov E=    -120.301259631411     t=     1086.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17717 E=    -119.861744289679     steps=  139 RMS= 0.75687E-02 Markov E=    -120.301259631411     t=     1086.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17718 E=    -119.328586145732     steps=  131 RMS= 0.51781E-02 Markov E=    -120.301259631411     t=     1086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17719 E=    -120.300361057568     steps=   56 RMS= 0.79950E-02 Markov E=    -120.301259631411     t=     1086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17720 E=    -118.916319213315     steps=   76 RMS= 0.59036E-02 Markov E=    -120.300361057568     t=     1086.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17721 E=    -119.065298081901     steps=  112 RMS= 0.72105E-02 Markov E=    -120.300361057568     t=     1086.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17722 E=    -119.095970141355     steps=   65 RMS= 0.76890E-02 Markov E=    -120.300361057568     t=     1086.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17723 E=    -119.649894217178     steps=   70 RMS= 0.39625E-02 Markov E=    -120.300361057568     t=     1086.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17724 E=    -120.203471385267     steps=   68 RMS= 0.56378E-02 Markov E=    -120.300361057568     t=     1087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17725 E=    -120.091093561319     steps=   75 RMS= 0.77258E-02 Markov E=    -120.300361057568     t=     1087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17726 E=    -119.158630841966     steps=   71 RMS= 0.63042E-02 Markov E=    -120.300361057568     t=     1087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17727 E=    -118.721238184248     steps=  168 RMS= 0.63291E-02 Markov E=    -120.300361057568     t=     1087.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17728 E=    -119.799762089446     steps=   87 RMS= 0.71040E-02 Markov E=    -120.300361057568     t=     1087.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17729 E=    -120.187803230677     steps=   98 RMS= 0.62760E-02 Markov E=    -120.300361057568     t=     1087.3
guidesymopt> initial guidesym value for identity orientation=    -20.25051433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25319198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56725748     iterations=    11 aa     -1.51966       -0.631284        0.483327    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72259823     iterations=    10 aa    -0.506996        0.942717         2.14069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57457482     iterations=    12 aa     0.351828         1.14013        -1.95111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35204433     iterations=    10 aa      1.02457       -0.585516E-01   -0.482073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34821027     iterations=    10 aa      1.85059        0.633519        -1.42236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17568771     iterations=     9 aa    -0.450423         3.04837        0.442970    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88851880     iterations=    15 aa    -0.593587E-01    -1.04630        -1.20974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72259823     iterations=    13 aa     0.104981E-01    0.919253         1.21884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36164854     iterations=    13 aa      1.97920       -0.803827        -1.07081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57457482     iterations=    17 aa    -0.270252E-01     1.08259        -1.37739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55871847     iterations=    11 aa      1.56184        -1.21888        0.378759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31903170     iterations=    25 aa      1.18407        0.490108       -0.702030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21563592     iterations=    12 aa    -0.479669        -1.89147        0.414453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16135670     iterations=    15 aa     -1.62421        -1.30808        -2.07754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56725748     iterations=    10 aa      1.39263       -0.771239       -0.926344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29613685     iterations=    10 aa     -2.44458        0.226989        -1.82464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31906421     iterations=    18 aa      1.68784        0.944150        0.467080    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88851880     iterations=    11 aa      1.22399        0.543657         2.47258    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88851880     iterations=    10 aa     -1.96781         1.02220        0.552076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34821027     iterations=    11 aa     -1.94832        0.300264        -2.27127    
guidesymopt> BEST orientation guidesym value     -20.88851880     for aa    -0.5935868671E-01    -1.046297888        -1.209736876     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1878032     RMS=    0.6276035262E-02
guidesymcheck> mean and sd:         0.4393065109        0.3335411487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4675075212        0.3715055790 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17730 E=    -120.365874497181     steps=   65 RMS= 0.64707E-02 Markov E=    -120.187803230677     t=     1087.3
guidesymopt> initial guidesym value for identity orientation=    -20.19904796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39767067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34275740     iterations=    10 aa     -1.83387         1.19572       -0.888017E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62642907     iterations=    19 aa     -2.43280        -1.66151        -1.51616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21819419     iterations=    11 aa    -0.229457E-01   -0.124632E-01   -0.343029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18649875     iterations=     8 aa    -0.213470       -0.254560       -0.491407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53736171     iterations=     5 aa    -0.573731        -2.04321         2.01036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21982338     iterations=     8 aa     -1.00088        -1.33802        -1.16353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09573368     iterations=     9 aa    -0.579114         1.69112        0.568418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48546029     iterations=    18 aa    -0.954228        0.679991       -0.404397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42658846     iterations=     6 aa     0.704984E-01    0.890424        -2.29920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53736171     iterations=    16 aa     0.439206         2.03644         2.16164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28293779     iterations=     9 aa    -0.107951        -1.50941         1.21991    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66667496     iterations=     8 aa     -2.39425       -0.183634         1.13580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21819419     iterations=     6 aa     0.108405E-02   -0.302015E-01     1.87503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42658846     iterations=     9 aa     0.576140E-01    -2.69668       -0.878546    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90881759     iterations=    14 aa      1.09308         1.92128        0.154794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66667496     iterations=    21 aa     0.785277       -0.640096        0.522335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37228864     iterations=     8 aa     0.109168       -0.377264       -0.392264    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38831348     iterations=     9 aa    -0.394927        -2.47139         1.26550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09573368     iterations=    10 aa     0.598958         1.66640       -0.412206    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90881759     iterations=     8 aa     -1.05296         2.25173         1.11542    
guidesymopt> BEST orientation guidesym value     -20.90881759     for aa      1.093078583         1.921284952        0.1547941052     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3658745     RMS=    0.6470719246E-02
guidesymcheck> mean and sd:         0.4727992759        0.3963392946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7856447308        1.7856447308       -3.4637457888
guidesymcheck> mean and sd:         0.4412459265        0.3306550701 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17731 E=    -119.535972262518     steps=   68 RMS= 0.65927E-02 Markov E=    -120.365874497181     t=     1087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17732 E=    -120.088521610137     steps=  137 RMS= 0.74769E-02 Markov E=    -120.365874497181     t=     1087.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17733 E=    -119.527499992416     steps=   83 RMS= 0.73259E-02 Markov E=    -120.365874497181     t=     1087.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17734 E=    -118.498118227349     steps=  108 RMS= 0.67329E-02 Markov E=    -120.365874497181     t=     1087.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17735 E=    -120.009633182996     steps=   94 RMS= 0.68485E-02 Markov E=    -120.365874497181     t=     1087.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17736 E=    -120.692394989593     steps=   82 RMS= 0.74700E-02 Markov E=    -120.365874497181     t=     1087.7
guidesymopt> initial guidesym value for identity orientation=    -20.01514750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63076898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40394833     iterations=     7 aa      1.12561         1.51397         2.01122    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48414233     iterations=     7 aa     0.770920       -0.957154        -2.08439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39806721     iterations=     8 aa     0.585046        -2.38114        -1.77877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10867014     iterations=    23 aa     -2.72115         1.03479       -0.387737    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71148346     iterations=    13 aa     -2.24300       -0.568856       -0.623655    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16279196     iterations=    12 aa     -1.12548        0.561211        -2.45714    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79632975     iterations=    27 aa     -2.02422        -2.07616        -1.40995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36813765     iterations=     9 aa     0.399463         1.24727       -0.209890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49541816     iterations=    24 aa     -1.78181        0.440529       -0.744431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71148346     iterations=    15 aa     -2.15160         1.77764        -1.35568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62114904     iterations=    12 aa      1.08855       -0.685013E-02     1.51344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42617128     iterations=    10 aa      1.87606         1.58009        0.809861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54734763     iterations=    18 aa    -0.434720       -0.944776        -2.18183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71148346     iterations=    15 aa    -0.151453         1.01476         1.63047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40394833     iterations=    12 aa     -1.53578        -1.15024         1.48341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48414233     iterations=    10 aa      1.00330       -0.282808E-01   -0.537208    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16279196     iterations=     7 aa      1.66604         1.46812       -0.190547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67977837     iterations=    23 aa     -2.41928        0.295111        -1.16878    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16279196     iterations=    15 aa    -0.413745       -0.837963        0.403032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49541816     iterations=    17 aa     0.810386        -1.63638        -2.20176    
guidesymopt> BEST orientation guidesym value     -21.16279196     for aa     -1.125475835        0.5612106902        -2.457135999     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6923950     RMS=    0.7470037513E-02
guidesymcheck> mean and sd:         0.3785110322        0.2714748038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3830164133        1.3830164133       -3.3214921649
guidesymcheck> mean and sd:         0.4051532013        0.3314792270 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8172833135        2.3638287691       -3.6239522005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17737 E=    -119.051541952698     steps=  169 RMS= 0.75132E-02 Markov E=    -120.692394989593     t=     1087.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17738 E=    -120.249636362626     steps=   76 RMS= 0.58514E-02 Markov E=    -120.692394989593     t=     1087.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17739 E=    -119.838229748536     steps=  108 RMS= 0.59562E-02 Markov E=    -120.692394989593     t=     1087.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17740 E=    -120.409296711313     steps=  111 RMS= 0.76614E-02 Markov E=    -120.692394989593     t=     1088.0
guidesymopt> initial guidesym value for identity orientation=    -20.21586850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87192297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87192297     iterations=     7 aa      1.75111        -1.38970        0.179153    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87192297     iterations=     9 aa      1.18651        -1.89581       -0.192758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73032265     iterations=     8 aa     0.650373         1.05797        0.568742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65242691     iterations=    10 aa     -1.83118        0.760791        0.857379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44355673     iterations=    16 aa      2.97276       -0.862823E-01    0.909516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61288732     iterations=    10 aa     -1.22621       -0.926964        0.844038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31286470     iterations=    19 aa    -0.103316        -1.16955         2.81304    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22003344     iterations=    10 aa    -0.416365         2.33703        0.942593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87192297     iterations=    27 aa      1.72352        -1.42172        0.158582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77565782     iterations=    15 aa    -0.920606        0.960223         2.40151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84714514     iterations=    12 aa    -0.313103         2.21126       -0.858067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65614088     iterations=    22 aa    -0.178559        -1.09626        -2.21983    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22003344     iterations=    14 aa      2.24126        0.473718       -0.716072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61288732     iterations=    15 aa      1.52593       -0.869686       -0.957646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60190434     iterations=     7 aa      2.90548        0.903267        0.345509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29745841     iterations=    11 aa     -1.88793        0.464055         1.79483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61288732     iterations=     7 aa    -0.958122         1.48871        -1.74898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77565782     iterations=    11 aa     -2.26597       -0.415377       -0.899661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57848104     iterations=    10 aa      1.63437        -2.80816        0.189614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60190434     iterations=    15 aa      2.62122        -1.29553        0.160008    
guidesymopt> BEST orientation guidesym value     -21.22003344     for aa      2.241256102        0.4737177508       -0.7160721616     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4092967     RMS=    0.7661403518E-02
guidesymcheck> mean and sd:         0.3826920928        0.2735441182 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5179211826        1.5179211826       -3.6402189278
guidesymcheck> mean and sd:         0.3770696532        0.2445720063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17741 E=    -120.538022301210     steps=   75 RMS= 0.77663E-02 Markov E=    -120.409296711313     t=     1088.0
guidesymopt> initial guidesym value for identity orientation=    -20.19068229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95147036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35731316     iterations=     8 aa     -1.56080         1.24755         1.88138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53582918     iterations=    28 aa    -0.603469         1.66661       -0.804322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62553846     iterations=     9 aa     0.666043         2.70379        0.251707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74943778     iterations=    13 aa    -0.468192        -1.67147         1.69604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62553846     iterations=     8 aa    -0.193669       -0.340827        0.396811    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20199739     iterations=    14 aa     0.102538E-01    -1.08343         1.33151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49122875     iterations=    16 aa     -2.77079        0.495395        0.606063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95147036     iterations=    17 aa     -1.63482        -2.16241        -1.37270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48841811     iterations=    10 aa     -2.04550       -0.763160       -0.168488    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20199739     iterations=    10 aa     -1.08124       -0.111891        -1.35631    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27773524     iterations=     8 aa     0.822879        -1.74435         2.05256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95147036     iterations=    20 aa      1.80323         2.22760         1.45596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48924036     iterations=    17 aa    -0.184658        -1.30168       -0.227489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90979265     iterations=     7 aa     -1.90433        -1.81701         1.49547    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20199739     iterations=    13 aa      2.35831       -0.452659        -1.12470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84009941     iterations=    16 aa     0.215015        -2.25315        0.722222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84009941     iterations=    21 aa     -2.36237         1.46323        -1.47186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69131258     iterations=    10 aa     -1.19444        -1.41531        0.819409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95147036     iterations=    14 aa    -0.719172        0.610231        0.106043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62553846     iterations=     5 aa    -0.110724       -0.386495        0.865972    
guidesymopt> BEST orientation guidesym value     -21.20199739     for aa     0.1025379977E-01    -1.083427630         1.331514016     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5380223     RMS=    0.7766331621E-02
guidesymcheck> mean and sd:         0.4246966101        0.3061063773 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4129975567        0.2911099154 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17742 E=    -119.917110767080     steps=  111 RMS= 0.78168E-02 Markov E=    -120.538022301210     t=     1088.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17743 E=    -119.841910063411     steps=   94 RMS= 0.67410E-02 Markov E=    -120.538022301210     t=     1088.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17744 E=    -120.335376042590     steps=  100 RMS= 0.48311E-02 Markov E=    -120.538022301210     t=     1088.3
guidesymopt> initial guidesym value for identity orientation=    -20.45936180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88442536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47118751     iterations=    10 aa     -1.90954       -0.519243         1.51159    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.62375936     iterations=    12 aa     -1.08202       -0.106731        -1.26326    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62375936     iterations=    14 aa    -0.449473       -0.920400        0.589361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53020132     iterations=     9 aa     -1.60704       -0.750107        0.591095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64740833     iterations=    11 aa     -1.14168        0.271412         1.95865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42809925     iterations=     8 aa     0.759328        -1.62692        0.606267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53367765     iterations=    10 aa    -0.529428         1.42973        -2.06853    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.62375936     iterations=    10 aa      1.09823         1.84473        0.281555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76818568     iterations=    15 aa     -2.34971         1.41313        -1.33116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72393073     iterations=    20 aa     0.189722        -1.36812       -0.617150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70679909     iterations=    11 aa     -1.90914         1.40637        -1.73450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06959115     iterations=    19 aa      1.87703       -0.933401        0.199506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88442536     iterations=    28 aa      1.12312        0.211771E-01     1.80358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61159805     iterations=    13 aa     -2.51493         1.43940       -0.157123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77297719     iterations=    11 aa     -1.48944       -0.748163        -1.80567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42809925     iterations=    17 aa     -1.35182        0.854788         1.60892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65819145     iterations=     9 aa     0.175906         1.12505        -2.38518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53020132     iterations=    20 aa     -1.73605       -0.336171E-01   -0.188192E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76818568     iterations=    17 aa      1.06461        -1.03333        -3.01588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02988109     iterations=     7 aa     -1.05018        -2.26313       -0.959513    
guidesymopt> BEST orientation guidesym value     -21.62375936     for aa    -0.4494730693       -0.9203996015        0.5893609707     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3353760     RMS=    0.4831084136E-02
guidesymcheck> mean and sd:         0.3537724750        0.2872113900 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.4638846429        1.4638846429       -3.4405570525
guidesymcheck> mean and sd:         0.3665627252        0.3074703366 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3376740970        1.9518858879       -3.4108301466
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17745 E=    -119.307214880766     steps=  141 RMS= 0.72662E-02 Markov E=    -120.335376042590     t=     1088.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17746 E=    -118.206942287622     steps=  100 RMS= 0.63483E-02 Markov E=    -120.335376042590     t=     1088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17747 E=    -120.644175008216     steps=   99 RMS= 0.77474E-02 Markov E=    -120.335376042590     t=     1088.5
guidesymopt> initial guidesym value for identity orientation=    -20.43166761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66727983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60627320     iterations=     8 aa      1.08862         2.84290        0.404699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65431036     iterations=    12 aa      1.69488         1.49907        -1.76946    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.57468292     iterations=    11 aa      2.03074        0.733089       -0.516703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51181053     iterations=     7 aa     0.162929        0.497914        0.540996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12223200     iterations=    18 aa     -1.13152       -0.636113         2.02308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47071025     iterations=    10 aa      2.16725        0.608217        -2.09792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79153142     iterations=    12 aa    -0.586468       -0.836321       -0.453065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74823102     iterations=     9 aa    -0.210941        0.860200         1.48112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56503244     iterations=     8 aa      1.65947       -0.683843       -0.250774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48154000     iterations=     7 aa      1.85138        0.923076         1.58676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55034272     iterations=    12 aa     -1.28825        -1.80893        0.730583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79028145     iterations=     9 aa     -2.47124        -1.52919         1.27238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57512148     iterations=    20 aa      2.59971        0.507602       -0.235101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56503244     iterations=    12 aa    -0.834215        -1.51789         2.06792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73552989     iterations=    10 aa    -0.126665        0.158312       -0.919546E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74823102     iterations=    15 aa     -2.07314        -1.19806       -0.486509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66727983     iterations=    16 aa     -2.29992         1.58960        -1.09638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12223200     iterations=    27 aa      1.24089        -1.70461       -0.379150    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.57468292     iterations=    11 aa     -1.18492        0.457545        -2.05947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63915454     iterations=    17 aa     0.842942         1.25041         1.10049    
guidesymopt> BEST orientation guidesym value     -21.57468292     for aa     -1.184919440        0.4575452113        -2.059468554     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6441750     RMS=    0.7747430777E-02
guidesymcheck> mean and sd:         0.3608279490        0.3020364422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5252238389        1.5252238389       -3.6211840039
guidesymcheck> mean and sd:         0.3736069355        0.3217927874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4403468849        2.1676746677       -3.4570855442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17748 E=    -120.286926997232     steps=   97 RMS= 0.47625E-02 Markov E=    -120.644175008216     t=     1088.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17749 E=    -119.689431747239     steps=   59 RMS= 0.55063E-02 Markov E=    -120.644175008216     t=     1088.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17750 E=    -118.900514481799     steps=  134 RMS= 0.75767E-02 Markov E=    -120.644175008216     t=     1088.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17751 E=    -119.701105216528     steps=   98 RMS= 0.72085E-02 Markov E=    -120.644175008216     t=     1088.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17752 E=    -120.471072005329     steps=   66 RMS= 0.71560E-02 Markov E=    -120.644175008216     t=     1088.8
guidesymopt> initial guidesym value for identity orientation=    -20.50880063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67376257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67244169     iterations=     8 aa      2.66011        0.499521         1.50940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32021342     iterations=    10 aa     -2.01219       -0.840060        0.666352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55866447     iterations=     9 aa     -1.21812         1.41214        -1.18214    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97266370     iterations=    16 aa     -1.08215       -0.845442         2.27485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70239952     iterations=     8 aa     -2.16709         2.11276        0.582561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77836150     iterations=     8 aa    -0.929185         2.01279        0.140390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67376257     iterations=     6 aa     0.528735E-01    0.262394        -2.24893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44691002     iterations=    10 aa     0.988136        -2.16799        -1.01312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65496237     iterations=     8 aa    -0.366412         2.43410         2.12956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32021342     iterations=    11 aa     -1.14113         1.98346        -1.00251    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.62070197     iterations=    13 aa      2.26968       -0.750044        -1.21752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77836150     iterations=    12 aa      1.20565         2.04552       -0.883734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84339630     iterations=    12 aa     -2.20727         1.70025        -1.28538    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.62070197     iterations=     8 aa      1.97670        0.808717       -0.462799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89080654     iterations=    23 aa     -1.47991         1.61825        0.249978E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82805057     iterations=     6 aa     -2.26496       -0.327800        0.961015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84339630     iterations=    10 aa     0.215505        -2.41993        0.832027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55635258     iterations=    11 aa    -0.734133        -1.71453       -0.546326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67491250     iterations=    12 aa     0.954523        0.186779       -0.196889    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.62070197     iterations=    11 aa    -0.737056       -0.734351        0.132272E-01
guidesymopt> BEST orientation guidesym value     -21.62070197     for aa    -0.7370561160       -0.7343510608        0.1322718359E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4710720     RMS=    0.7155972211E-02
guidesymcheck> mean and sd:         0.3285132857        0.2559785368 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3580781426        0.3005098525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17753 E=    -119.579134161156     steps=  100 RMS= 0.69484E-02 Markov E=    -120.471072005329     t=     1088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17754 E=    -120.052359768664     steps=   64 RMS= 0.78787E-02 Markov E=    -120.471072005329     t=     1088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17755 E=    -119.550963543529     steps=  158 RMS= 0.72295E-02 Markov E=    -120.471072005329     t=     1089.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17756 E=    -119.219813020236     steps=   69 RMS= 0.70820E-02 Markov E=    -120.471072005329     t=     1089.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17757 E=    -119.612967460632     steps=  214 RMS= 0.53909E-02 Markov E=    -120.471072005329     t=     1089.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17758 E=    -119.963469319688     steps=   77 RMS= 0.79451E-02 Markov E=    -120.471072005329     t=     1089.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17759 E=    -120.644331889444     steps=   92 RMS= 0.79664E-02 Markov E=    -120.471072005329     t=     1089.3
guidesymopt> initial guidesym value for identity orientation=    -20.40501807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77437200    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81391999     iterations=    10 aa     0.522370E-01     2.13821        0.394159    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.59822154     iterations=     9 aa     -1.14595        0.933628        -2.57150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80945311     iterations=    13 aa     -2.43697        0.723377        -1.17018    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59822154     iterations=    15 aa     0.224492         2.20000        0.798268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46710081     iterations=     7 aa     0.778084       -0.728495         1.32644    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59822154     iterations=     9 aa     -2.20104         1.76915         1.60556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52856505     iterations=     8 aa    -0.457358       -0.583297       -0.954119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64938538     iterations=     8 aa     -1.93189        0.405971         1.17100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69094934     iterations=    14 aa    -0.743346        -1.38638         1.42021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50767425     iterations=    17 aa    -0.699867         1.34781        -1.20695    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59822154     iterations=     8 aa     0.497764        -1.19799         2.09623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42781568     iterations=     9 aa     -1.50604        -1.84825         1.16874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96652145     iterations=    12 aa     0.779867        0.858332        -2.36078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85631777     iterations=    15 aa     0.216128         2.31873       -0.805483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59762797     iterations=    11 aa      1.19597       -0.955911        -1.09108    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59822154     iterations=    11 aa      1.16875         1.75867        0.237846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11367018     iterations=    14 aa     -1.15853       -0.285026         1.53990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85631777     iterations=    16 aa     0.163061       -0.963041       -0.899412    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59822154     iterations=    10 aa     -1.19897        0.443886        -2.03189    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.59822154     iterations=    15 aa      1.91310        0.931904       -0.397459    
guidesymopt> BEST orientation guidesym value     -21.59822154     for aa     -1.198965216        0.4438858217        -2.031891105     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6443319     RMS=    0.7966367064E-02
guidesymcheck> mean and sd:         0.3525867890        0.2877214682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.3876793533        1.3876793533       -3.6333734650
guidesymcheck> mean and sd:         0.3742888107        0.3203299769 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17760 E=    -120.216233719179     steps=   91 RMS= 0.58213E-02 Markov E=    -120.644331889444     t=     1089.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17761 E=    -120.154560498104     steps=  104 RMS= 0.66592E-02 Markov E=    -120.644331889444     t=     1089.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17762 E=    -118.898494458945     steps=  118 RMS= 0.65108E-02 Markov E=    -120.644331889444     t=     1089.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17763 E=    -119.628360702276     steps=  110 RMS= 0.60132E-02 Markov E=    -120.644331889444     t=     1089.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17764 E=    -119.737384959332     steps=   82 RMS= 0.55557E-02 Markov E=    -120.644331889444     t=     1089.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17765 E=    -120.607942735446     steps=   72 RMS= 0.60953E-02 Markov E=    -120.644331889444     t=     1089.6
guidesymopt> initial guidesym value for identity orientation=    -20.37759709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60005934    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70401471     iterations=     8 aa     0.581484        -1.28125        0.676402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59208284     iterations=     7 aa     0.475761         1.68475         2.05964    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.48326805     iterations=    13 aa     -1.12859        0.917210        -2.58658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32604292     iterations=     7 aa     -2.39348         1.69801       -0.822582E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85345931     iterations=     8 aa     0.858051        0.256770        -1.26457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41490755     iterations=     8 aa    -0.672421        -1.61491         2.25644    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48326805     iterations=    10 aa    -0.941102       -0.441841       -0.636472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89517435     iterations=    31 aa     -2.55505        0.290429       -0.808399    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.48326805     iterations=    17 aa    -0.369928         2.30181         1.05453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50446259     iterations=     6 aa      2.84669       -0.766349       -0.556403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63943189     iterations=    10 aa     -1.14401         1.34260         2.45728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50446259     iterations=    17 aa    -0.479539        0.545427E-01    -2.07919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35576653     iterations=    13 aa      2.04297         1.19378         2.25805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88437808     iterations=    14 aa      1.15885        0.411483         2.24838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79036248     iterations=    23 aa     -1.07840       -0.938700         2.31394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70346388     iterations=    13 aa    -0.594020         2.27597       -0.249161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32604292     iterations=     9 aa    -0.196688E-01   -0.285033        -2.56261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81552327     iterations=    12 aa    -0.397775        -1.28121        -2.19031    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.48326805     iterations=    12 aa     0.446104        -1.17647         2.04794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81552327     iterations=    12 aa    -0.627925         2.09738       -0.763169    
guidesymopt> BEST orientation guidesym value     -21.48326805     for aa     -1.128593785        0.9172095376        -2.586579208     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6079427     RMS=    0.6095348143E-02
guidesymcheck> mean and sd:         0.3504024065        0.2620716854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.2377299127        1.2377299127       -3.2965147204
guidesymcheck> mean and sd:         0.3531644534        0.2625494532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17766 E=    -120.165990139847     steps=   66 RMS= 0.72907E-02 Markov E=    -120.607942735446     t=     1089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17767 E=    -120.511407143494     steps=   74 RMS= 0.75837E-02 Markov E=    -120.607942735446     t=     1089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17768 E=    -120.602299884933     steps=   75 RMS= 0.75529E-02 Markov E=    -120.607942735446     t=     1089.8
guidesymopt> initial guidesym value for identity orientation=    -20.40392317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85955269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59866412     iterations=    19 aa     0.411962       -0.730153        -1.03270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57778446     iterations=    13 aa     -1.62710         1.29894        -1.30509    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85955269     iterations=     7 aa     -2.48870       -0.943162E-01   -0.886209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85955269     iterations=    21 aa      2.97348       -0.935726         1.32754    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88750890     iterations=    10 aa     -1.91367         1.11656        0.413767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57977419     iterations=    11 aa      1.12346        0.984737        0.723811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70814663     iterations=     7 aa     -1.30362       -0.900695        -1.60737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54377118     iterations=     7 aa     -1.42898        0.103856       -0.426671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67372368     iterations=     9 aa     0.700096         2.05523        -1.07588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85955269     iterations=    10 aa      1.04815       -0.353945        -2.37658    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88750890     iterations=    11 aa     -1.23552       -0.857493        -2.89389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62720674     iterations=     7 aa    -0.890084E-01    0.875166E-01   -0.453246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64519729     iterations=    11 aa      2.03275        -1.69085         1.90469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43331129     iterations=    12 aa      1.14849       -0.624899         1.54866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64519729     iterations=     8 aa     0.935081        0.835102       -0.831941E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54377118     iterations=     9 aa      1.21959         1.35099        0.946422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57977419     iterations=    10 aa     0.426040E-03     1.85340         2.00810    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.52228947     iterations=    11 aa     0.904267         1.95384        0.413157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33753764     iterations=     7 aa     -1.47648         2.38953        0.113321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38535752     iterations=    11 aa     0.786116         1.52251        -1.40509    
guidesymopt> BEST orientation guidesym value     -21.52228947     for aa     0.9042674327         1.953836157        0.4131570648     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6022999     RMS=    0.7552938784E-02
guidesymcheck> mean and sd:         0.3504947657        0.2620183601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.1416740276        1.1416740276       -2.7739461061
guidesymcheck> mean and sd:         0.3476319902        0.2623851182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.2474302684        2.1860491420       -3.2719825494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17769 E=    -120.733465543723     steps=   70 RMS= 0.39007E-02 Markov E=    -120.602299884933     t=     1089.9
guidesymopt> initial guidesym value for identity orientation=    -20.43049732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05213554    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66839807     iterations=     9 aa     -2.13166        0.786938E-02   -0.359363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66938171     iterations=     8 aa    -0.610049E-01    -2.30418        -1.80128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96942550     iterations=    11 aa     0.413569         2.30219       -0.886285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79912407     iterations=     8 aa    -0.979890         1.68950        0.524507E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87412355     iterations=    10 aa     -1.14463       -0.840509         2.25832    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.63375899     iterations=    10 aa     0.890878         1.98262        0.434755    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.63375899     iterations=    13 aa     0.659910        -1.15051         2.35042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87412355     iterations=    22 aa     -1.09558        -1.02018         2.44342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66938171     iterations=    13 aa      1.64599         1.01550         1.05034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66938171     iterations=     9 aa      1.69170        0.885230        0.956286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87412355     iterations=     9 aa      1.49041        -1.41651       -0.124675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05213554     iterations=    12 aa    -0.618359        0.871805         2.22750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87412355     iterations=    10 aa     0.619887         1.31837        -2.35110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87412355     iterations=    12 aa      1.94212         1.58244         1.47584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05213554     iterations=    22 aa      1.06139       -0.815220        -2.98307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92650036     iterations=     9 aa     0.868363       -0.607056        0.494743E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82633607     iterations=    15 aa      2.65442        0.764985        0.825205    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63375899     iterations=    15 aa     0.181141         2.25347        0.811563    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87412355     iterations=    10 aa      2.14732        0.876578         1.21455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87412355     iterations=    22 aa      1.57132        -1.32318       -0.501007E-01
guidesymopt> BEST orientation guidesym value     -21.63375899     for aa     0.6599097062        -1.150509582         2.350418638     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7334655     RMS=    0.3900680155E-02
guidesymcheck> mean and sd:         0.3483849760        0.2690007640 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3370874179        0.2524781548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.1325747678        2.0317338588       -2.9254662970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17770 E=    -119.392483013992     steps=   62 RMS= 0.69439E-02 Markov E=    -120.733465543723     t=     1089.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17771 E=    -119.723120888378     steps=   87 RMS= 0.62080E-02 Markov E=    -120.733465543723     t=     1090.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17772 E=    -119.276601139308     steps=  104 RMS= 0.60677E-02 Markov E=    -120.733465543723     t=     1090.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17773 E=    -120.785383313087     steps=   77 RMS= 0.59198E-02 Markov E=    -120.733465543723     t=     1090.1
guidesymopt> initial guidesym value for identity orientation=    -20.49046207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96690717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54557021     iterations=    15 aa     0.102344        0.194154         2.79757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71189292     iterations=    13 aa    -0.248273       -0.140457         1.51412    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.73064695     iterations=    18 aa     0.511025        -1.14189         2.19863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78985640     iterations=    11 aa     0.454364        -1.09836       -0.158308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07547971     iterations=    13 aa     -2.40345       -0.428383       -0.761241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57655434     iterations=    15 aa    -0.953332        -1.51482       -0.773672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69448938     iterations=    11 aa     0.971623        -1.18778        -1.64211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93179742     iterations=     8 aa     -2.13967        0.253205        0.649943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84048799     iterations=     9 aa      2.24380        0.316906        -1.87801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79017657     iterations=     8 aa      1.33954       -0.964302E-01    -1.41736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96690717     iterations=    17 aa      1.30890         1.18273        -2.93404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96317572     iterations=    10 aa     0.446955        -2.31249       -0.369259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07547971     iterations=     8 aa    -0.287392        0.913239         1.71715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84048799     iterations=     9 aa      1.91518       -0.217292         2.28680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78045743     iterations=    13 aa    -0.391080         1.75890       -0.398808    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.73064695     iterations=    15 aa      1.41990         1.62911        0.975334E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96690717     iterations=    14 aa    -0.228765         1.13244        -1.25409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96317572     iterations=     9 aa      1.43856        -1.83019        0.104554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84401620     iterations=    12 aa     0.154990       -0.779497       -0.579171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07547971     iterations=    11 aa    -0.171962        0.909599         1.49961    
guidesymopt> BEST orientation guidesym value     -21.73064695     for aa     0.5110251566        -1.141890811         2.198626645     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7853833     RMS=    0.5919765821E-02
guidesymcheck> mean and sd:         0.3379787666        0.2720997715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.2670531421        1.2670531421       -3.3606712572
guidesymcheck> mean and sd:         0.3286048020        0.2603504831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.1119418861        2.0136731716       -2.9667237640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17774 E=    -120.784015384858     steps=   60 RMS= 0.62725E-02 Markov E=    -120.785383313087     t=     1090.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17775 E=    -119.654740318096     steps=   84 RMS= 0.75189E-02 Markov E=    -120.784015384858     t=     1090.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17776 E=    -118.988522667058     steps=  130 RMS= 0.73170E-02 Markov E=    -120.784015384858     t=     1090.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17777 E=    -120.784800360659     steps=   72 RMS= 0.55282E-02 Markov E=    -120.784015384858     t=     1090.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17778 E=    -120.784797247736     steps=   76 RMS= 0.64435E-02 Markov E=    -120.784800360659     t=     1090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17779 E=    -120.402084281412     steps=  133 RMS= 0.74867E-02 Markov E=    -120.784797247736     t=     1090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17780 E=    -120.784046739443     steps=   68 RMS= 0.59956E-02 Markov E=    -120.784797247736     t=     1090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17781 E=    -119.520405040494     steps=  171 RMS= 0.72436E-02 Markov E=    -120.784046739443     t=     1090.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17782 E=    -120.777510172944     steps=   57 RMS= 0.62315E-02 Markov E=    -120.784046739443     t=     1090.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.48447173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96364307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06521939     iterations=     9 aa      1.01999       -0.237682        -2.21376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74012900     iterations=    16 aa      1.37251       -0.668162        -2.02791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99334769     iterations=    15 aa     -1.13147        0.212782E-01     1.16768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74012900     iterations=    16 aa    -0.537333        -1.91526        0.730409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63855678     iterations=    21 aa      1.51722        0.839281        0.716987    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.72968867     iterations=    14 aa     0.344152         2.23473        0.722544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81499190     iterations=    17 aa      1.63797       -0.604710         1.96810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81499190     iterations=    11 aa     0.222616        -1.38308        0.295365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81499190     iterations=    14 aa    -0.587240        -1.30166       -0.673050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56979924     iterations=    14 aa      1.87392        0.303335        -2.14736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65106056     iterations=    10 aa    -0.454019E-01    0.171106        -1.00515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67162351     iterations=    21 aa     -1.81095        0.255631       -0.354907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06521939     iterations=    12 aa      1.04002        -2.32723        0.959605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65897584     iterations=    10 aa      2.20840       -0.788814        0.158984    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.72968867     iterations=    25 aa    -0.758399         2.33884         1.17068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48581786     iterations=     9 aa     0.603248         2.14150        -1.97526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06521939     iterations=     8 aa      1.09333        -2.31377        0.975442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06521939     iterations=     9 aa     0.430707        0.707728        0.116901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66949863     iterations=    13 aa     0.683540         2.38681        0.833340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77633079     iterations=     9 aa     0.884498       -0.965888         1.89010    
guidesymopt> BEST orientation guidesym value     -21.72968867     for aa     0.3441523718         2.234725658        0.7225442552     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7775102     RMS=    0.6231481031E-02
guidesymcheck> mean and sd:         0.3334086674        0.2684740742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.2060429834        1.2060429834       -2.9798118156
guidesymcheck> mean and sd:         0.3352826262        0.2671805726 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.2945941658        2.0047642993       -3.3799773682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17783 E=    -120.419400174727     steps=   67 RMS= 0.51729E-02 Markov E=    -120.777510172944     t=     1090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17784 E=    -120.759658024095     steps=  179 RMS= 0.78828E-02 Markov E=    -120.777510172944     t=     1090.8
guidesymopt> initial guidesym value for identity orientation=    -20.04403822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78910598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11607809     iterations=     6 aa     0.212177        0.394229       -0.844671E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36266876     iterations=     5 aa    -0.881485        -1.80931         1.35406    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84482257     iterations=    11 aa    -0.703503        0.821553       -0.397025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35757643     iterations=    11 aa    -0.406128        0.289471E-03   -0.665533    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92357539     iterations=    13 aa    -0.848438        -2.20571        0.363792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25079875     iterations=     8 aa     0.221250        0.850513E-01     1.41189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78910598     iterations=     9 aa     0.424728       -0.821918       -0.272655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63760072     iterations=     7 aa      1.86545       -0.351311         2.18436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63760072     iterations=     7 aa    -0.942311         1.53302        0.837609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25260592     iterations=    11 aa     -1.69246       -0.897476        0.720058    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92357539     iterations=    19 aa     0.259803        0.788708        0.788242    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32500690     iterations=    14 aa     -1.09064         1.01156        -2.57321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92357539     iterations=    17 aa    -0.358175        -2.38166        0.569520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25260592     iterations=     9 aa     -1.26800        -1.63510         1.26298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33093209     iterations=    12 aa      1.73097         1.72202        -1.08409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37570221     iterations=    16 aa     -1.11614        -1.83703       -0.991346E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36266876     iterations=    26 aa      1.31035        0.385348        0.250352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84482257     iterations=    14 aa     0.825836         1.30226        -2.58360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36266876     iterations=    16 aa    -0.233047E-01     1.86407         2.28406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92357539     iterations=     9 aa     0.919732       -0.805093        -2.86055    
guidesymopt> BEST orientation guidesym value     -21.32500690     for aa     -1.090636616         1.011559950        -2.573214008     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7596580     RMS=    0.7882847249E-02
guidesymcheck> mean and sd:         0.3693444409        0.2505970962 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3631654200        0.2427606207 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17785 E=    -120.760062705909     steps=   93 RMS= 0.65002E-02 Markov E=    -120.759658024095     t=     1090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17786 E=    -119.207922168864     steps=  109 RMS= 0.72578E-02 Markov E=    -120.760062705909     t=     1090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17787 E=    -120.500137825794     steps=  116 RMS= 0.78744E-02 Markov E=    -120.760062705909     t=     1091.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17788 E=    -120.134083541285     steps=   70 RMS= 0.61572E-02 Markov E=    -120.760062705909     t=     1091.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17789 E=    -120.743636789533     steps=   87 RMS= 0.77214E-02 Markov E=    -120.760062705909     t=     1091.1
guidesymopt> initial guidesym value for identity orientation=    -20.12560692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78266713    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78266713     iterations=    10 aa      1.03677        0.654091E-03     1.70991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64992537     iterations=    13 aa      1.22887        0.390754       -0.822485    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81269887     iterations=    10 aa     -1.42107        -1.82597        0.796245E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35091837     iterations=    10 aa     0.206002         1.95722        0.379016    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87014996     iterations=    20 aa     0.184461        -2.22085        -1.00417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25533829     iterations=     7 aa     -1.15930       -0.455598        -2.35473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37415356     iterations=    11 aa    -0.908187         1.97928        -1.66631    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87014996     iterations=    10 aa     -1.07764        -1.02157         2.43213    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42056134     iterations=     9 aa     -1.16908        0.457884        -1.95116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78266713     iterations=    11 aa    -0.414272       -0.993029        -1.91421    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42056134     iterations=    14 aa     0.390575         2.17414        0.787140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87014996     iterations=    11 aa      1.58648        -1.31226       -0.614043E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37415356     iterations=    10 aa     -1.78213       -0.982023E-01   -0.770278E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37415356     iterations=    13 aa     0.198885        -1.97006        -2.45500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57140242     iterations=    13 aa      3.04189       -0.398077E-02    0.292056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81269887     iterations=     9 aa     0.956851       -0.130240        -1.80569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59668365     iterations=     7 aa     -1.06913       -0.421635         2.48486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81269887     iterations=    13 aa     -2.35024         1.40147        -1.17974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62235110     iterations=     7 aa     -1.30320       -0.994159        -1.39524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11100888     iterations=    15 aa     0.764133       -0.822521        -1.32366    
guidesymopt> BEST orientation guidesym value     -21.42056134     for aa     -1.169076259        0.4578838010        -1.951159143     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7436368     RMS=    0.7721370353E-02
guidesymcheck> mean and sd:         0.3734090538        0.2579788128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3079052047        1.3079052047       -3.5849150601
guidesymcheck> mean and sd:         0.3728892356        0.2496346150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17790 E=    -118.501813116597     steps=  131 RMS= 0.55930E-02 Markov E=    -120.743636789533     t=     1091.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17791 E=    -120.279130614927     steps=   87 RMS= 0.68785E-02 Markov E=    -120.743636789533     t=     1091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17792 E=    -119.435028251753     steps=   75 RMS= 0.65071E-02 Markov E=    -120.743636789533     t=     1091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17793 E=    -120.056494052079     steps=  104 RMS= 0.73283E-02 Markov E=    -120.743636789533     t=     1091.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17794 E=    -120.601897717553     steps=   71 RMS= 0.64218E-02 Markov E=    -120.743636789533     t=     1091.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17795 E=    -120.745008209113     steps=   93 RMS= 0.62959E-02 Markov E=    -120.743636789533     t=     1091.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17796 E=    -119.534717578886     steps=  109 RMS= 0.78779E-02 Markov E=    -120.745008209113     t=     1091.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17797 E=    -119.613980232183     steps=   84 RMS= 0.72563E-02 Markov E=    -120.745008209113     t=     1091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17798 E=    -120.743296393472     steps=   65 RMS= 0.70642E-02 Markov E=    -120.745008209113     t=     1091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17799 E=    -119.945327679417     steps=  157 RMS= 0.78010E-02 Markov E=    -120.743296393472     t=     1091.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17800 E=    -120.285152151503     steps=   75 RMS= 0.69829E-02 Markov E=    -120.743296393472     t=     1091.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17801 E=    -119.516416677185     steps=   71 RMS= 0.78972E-02 Markov E=    -120.743296393472     t=     1091.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17802 E=    -120.410191227425     steps=   77 RMS= 0.59661E-02 Markov E=    -120.743296393472     t=     1091.8
guidesymopt> initial guidesym value for identity orientation=    -20.04997640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53976458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04418144     iterations=     9 aa     0.119597       -0.156283       -0.354955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90780738     iterations=    25 aa     0.575645       -0.684841        0.109700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22864231     iterations=    11 aa     -1.81221        0.698767       -0.391964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05234361     iterations=    11 aa    -0.835128         1.32145        -2.05596    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12780782     iterations=     9 aa      2.25063       -0.560921        -1.05989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78050539     iterations=     8 aa     -2.32276       -0.157287       -0.866080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13381021     iterations=    28 aa     -1.21983        -1.56738         1.45664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90780738     iterations=    18 aa     -2.14548        0.867373        0.576577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77449181     iterations=    14 aa     -1.14744       -0.844297         2.24828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13381021     iterations=    11 aa      1.01820         1.29672         1.65337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13381021     iterations=    12 aa      1.30061       -0.602358       -0.512627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77449181     iterations=    11 aa      1.09366         1.27832        -2.76027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13381021     iterations=    14 aa     0.992834        -1.16453        -1.21017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78050539     iterations=    13 aa      1.13724       -0.299594        -2.03508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78050539     iterations=    18 aa     0.796979        0.552649       -0.474553    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12780782     iterations=     7 aa     0.402557E-01    -1.17445         1.63888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77449181     iterations=    13 aa     -1.19213       -0.585565         1.95570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41528916     iterations=    14 aa     0.138124         1.77718       -0.120733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47908665     iterations=    15 aa    -0.269474        0.703019E-01     1.43202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05234361     iterations=    14 aa     -1.14000       -0.511638        0.354252    
guidesymopt> BEST orientation guidesym value     -21.12780782     for aa      2.250633551       -0.5609209827        -1.059890998     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4101912     RMS=    0.5966070422E-02
guidesymcheck> mean and sd:         0.3830348787        0.2527101833 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3729118798        0.2362041404 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17803 E=    -120.050197127199     steps=   92 RMS= 0.56495E-02 Markov E=    -120.410191227425     t=     1091.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17804 E=    -120.708366113204     steps=   85 RMS= 0.41099E-02 Markov E=    -120.410191227425     t=     1092.0
guidesymopt> initial guidesym value for identity orientation=    -20.41747856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11831515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67992586     iterations=     7 aa    -0.304629E-01    -2.98641       -0.209175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86784048     iterations=     9 aa     -2.27484        -1.56767        -1.61832    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11709718     iterations=    12 aa      1.08310       -0.342180E-01    -1.65212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51978701     iterations=    14 aa      1.32929       -0.373294E-01   -0.115490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92036074     iterations=    16 aa     0.418830E-02     1.25174        -1.67850    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11709718     iterations=    18 aa     0.957909        0.293797        -1.05619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33122756     iterations=    10 aa     0.145825         2.93973        0.749547    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24864668     iterations=    17 aa      1.91515        0.873196       -0.355191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33122756     iterations=    13 aa      1.57515        -2.38002       -0.676572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86784048     iterations=    13 aa      2.28632        0.527736E-01     1.07657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41372388     iterations=    10 aa     -2.09771        0.188459         1.28636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77907660     iterations=     6 aa     -1.38849       -0.805197        -1.67920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28166929     iterations=     9 aa      1.50297       -0.866030         2.42587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67992586     iterations=     9 aa     -1.92938         2.72987        0.446486E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77907660     iterations=     6 aa      1.67330         1.09346        -1.35779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11831515     iterations=     8 aa     -2.47939       -0.588729         1.17513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92036074     iterations=    16 aa      2.17108        0.301811        0.919312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33122756     iterations=    12 aa      2.59646        0.433009        0.435447E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11831515     iterations=    10 aa     -2.25112        -1.74164         1.41446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92036074     iterations=    11 aa    -0.459591         1.03846       -0.942936    
guidesymopt> BEST orientation guidesym value     -21.24864668     for aa      1.915146796        0.8731964439       -0.3551913265     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7083661     RMS=    0.4109864846E-02
guidesymcheck> mean and sd:         0.4055365693        0.2556999265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.2360572387        1.2360572387       -3.6172036074
guidesymcheck> mean and sd:         0.4136097338        0.2587589531 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17805 E=    -120.636281067410     steps=  124 RMS= 0.74916E-02 Markov E=    -120.708366113204     t=     1092.1
guidesymopt> initial guidesym value for identity orientation=    -20.28812935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94145192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86152715     iterations=    15 aa     -1.31617        -2.12219        -1.30460    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94145192     iterations=    13 aa     0.519537        -1.19727         2.24881    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95109316     iterations=    12 aa     -2.44026       -0.780261         1.29687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51124778     iterations=    13 aa      1.10989       -0.584977        0.276785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94145192     iterations=    11 aa    -0.756193       -0.669063        0.802753E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13441728     iterations=    12 aa     -2.47026         1.89371       -0.538670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88145403     iterations=    10 aa     -1.34220        -1.77907        0.194425    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03751141     iterations=    16 aa    -0.968157        0.480913        0.321689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94145192     iterations=    14 aa    -0.217283        -1.05619         1.17772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62881639     iterations=     7 aa    -0.255573         2.36794        -1.78645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94145192     iterations=    11 aa    -0.787659       -0.632188       -0.796850E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46370315     iterations=    10 aa    -0.522234         2.06822        -1.97950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87837949     iterations=    31 aa     0.919604        -2.27217         1.13985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95109316     iterations=    19 aa    -0.914705         1.97374       -0.191977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87837949     iterations=    31 aa     0.541286        -2.31274         1.00145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95109316     iterations=     9 aa     0.903583       -0.455300        0.921601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62881639     iterations=    17 aa     -1.46700         1.29924       -0.951151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94145192     iterations=    17 aa    -0.309708        -1.01299         1.00868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86152715     iterations=    11 aa    -0.442946E-01    -2.24175       -0.796448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94145192     iterations=    12 aa     -1.04677         1.00447        -2.61557    
guidesymopt> BEST orientation guidesym value     -21.03751141     for aa    -0.9681574474        0.4809133332        0.3216890146     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6362811     RMS=    0.7491579687E-02
guidesymcheck> mean and sd:         0.4538703088        0.3599999901 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4779479029        0.4197341504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.1336742586        3.3843694254       -2.7707257063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17806 E=    -120.398266951722     steps=  143 RMS= 0.70351E-02 Markov E=    -120.636281067410     t=     1092.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17807 E=    -119.900259229057     steps=  104 RMS= 0.63853E-02 Markov E=    -120.636281067410     t=     1092.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17808 E=    -119.649863422685     steps=  144 RMS= 0.71530E-02 Markov E=    -120.636281067410     t=     1092.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17809 E=    -119.947446205638     steps=   96 RMS= 0.79379E-02 Markov E=    -120.636281067410     t=     1092.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17810 E=    -120.659890262750     steps=   68 RMS= 0.79819E-02 Markov E=    -120.636281067410     t=     1092.4
guidesymopt> initial guidesym value for identity orientation=    -20.51891776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16215441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71514079     iterations=    15 aa      1.28580       -0.327174       -0.358733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63408146     iterations=     7 aa    -0.436664       -0.721717        -2.10367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09464628     iterations=     7 aa     0.823821        -1.99287       -0.625270    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16215441     iterations=    14 aa      1.20236         1.80440        0.282845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57280844     iterations=    15 aa      2.40267        -2.23734       -0.701702E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18865134     iterations=     7 aa      1.62742       -0.933890        -1.60193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01131251     iterations=    11 aa     -1.10407        -1.93538        0.223792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25554180     iterations=     6 aa     0.623940       -0.641956         1.85509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01131251     iterations=    11 aa     0.954644        -2.31837         1.11776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51110849     iterations=     7 aa      1.44053        0.444553        -2.54040    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16215441     iterations=     9 aa     -1.68177         2.12614         1.45455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09464628     iterations=    16 aa      2.09835       -0.422365        0.544374    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16215441     iterations=    11 aa      1.57475         1.47071        0.153157E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05458234     iterations=    13 aa     -1.02806        0.322653         1.08463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82743314     iterations=    11 aa     -1.80130        0.913350         1.58571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05458234     iterations=    22 aa     0.870830        -1.95116       -0.294830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51110849     iterations=     5 aa    -0.350962         1.01012        0.260126    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16215441     iterations=    24 aa    -0.979766         1.16271        -2.82501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03160188     iterations=     9 aa     0.477009         2.28006       -0.875970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03160188     iterations=     7 aa     0.191549       -0.967880       -0.741940    
guidesymopt> BEST orientation guidesym value     -21.16215441     for aa    -0.9797662929         1.162713061        -2.825014492     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6598903     RMS=    0.7981905577E-02
guidesymcheck> mean and sd:         0.4454569094        0.2394443577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.1746404316        1.1746404316       -3.7794074413
guidesymcheck> mean and sd:         0.4448024483        0.2461233389 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17811 E=    -120.661232863739     steps=   83 RMS= 0.71065E-02 Markov E=    -120.659890262750     t=     1092.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17812 E=    -120.611409290787     steps=  109 RMS= 0.76506E-02 Markov E=    -120.661232863739     t=     1092.6
guidesymopt> initial guidesym value for identity orientation=    -20.41136987    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50450863    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01852502     iterations=    12 aa      1.36836        -2.67319        -1.56761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84860745     iterations=     9 aa     -1.96654        0.888601        0.583741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37816837     iterations=    21 aa     -1.58468        -1.17419        -1.42653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84860745     iterations=     8 aa     -1.38849         1.57957        0.806451E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37816837     iterations=    10 aa     0.838018        -1.55530        0.614172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52385063     iterations=    11 aa     -1.21115        -1.95976        0.729226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37816837     iterations=     8 aa     -1.33486        0.876243         1.47975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25965649     iterations=    10 aa     -1.03922         1.45582        -1.16466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72245776     iterations=    15 aa     0.944745        0.170597       -0.967933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39620245     iterations=    27 aa    -0.887805         1.58218        0.812365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73388221     iterations=     9 aa     0.692633        -2.20877       -0.327625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50450863     iterations=    19 aa    -0.153012       -0.111389        -2.44301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25965649     iterations=     6 aa      1.49703       -0.399223E-01    0.231642    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01852502     iterations=    14 aa      1.50037         1.54245        0.755975E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72245776     iterations=    15 aa     -2.33687        0.786030        -1.04381    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01852502     iterations=    18 aa     0.185753         2.27560        0.845557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84860745     iterations=     8 aa     0.582167E-01    -1.09811        -1.08674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52933904     iterations=    16 aa      2.63922       -0.392408        0.674722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15901460     iterations=    10 aa      1.23624         2.48383        0.170199    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01852502     iterations=    20 aa    -0.907836         1.34584        -2.97488    
guidesymopt> BEST orientation guidesym value     -21.01852502     for aa      1.500374041         1.542446047        0.7559751983E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6114093     RMS=    0.7650596386E-02
guidesymcheck> mean and sd:         0.4482293429        0.2943979285 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4138420980        0.2426253310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17813 E=    -119.709981983590     steps=   68 RMS= 0.69801E-02 Markov E=    -120.611409290787     t=     1092.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17814 E=    -120.653614583830     steps=   81 RMS= 0.67594E-02 Markov E=    -120.611409290787     t=     1092.7
guidesymopt> initial guidesym value for identity orientation=    -20.41322802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44263101    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49712149     iterations=    12 aa     -1.65115         1.14528         1.45702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72698660     iterations=    11 aa    -0.137610        -1.08426        -1.09177    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76745496     iterations=    13 aa     0.970006        0.245335        -1.01369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20023942     iterations=     7 aa     -1.65282        0.482562       -0.593148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92885313     iterations=     5 aa     -1.40992        0.925102        0.218042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68074931     iterations=    22 aa      1.05214         1.44837         3.21290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72698660     iterations=    11 aa     -1.09951         1.80087        0.853836E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39806410     iterations=     7 aa     0.436674        0.818911       -0.484718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46270072     iterations=    13 aa      3.03104       -0.976992       -0.230266    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81121699     iterations=    10 aa     0.149130         1.20957        -1.66927    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05436521     iterations=    18 aa     -1.82477         2.09320         1.49563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39806410     iterations=    10 aa     -2.61163       -0.136763        -1.24198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72698660     iterations=    11 aa     -1.49719       -0.627798        -2.85034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72698660     iterations=    15 aa     -1.96201        0.994139        0.730676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76745496     iterations=    12 aa     0.877476        -1.44443        -3.16693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68074931     iterations=    15 aa     0.825192       -0.555778        0.624772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81121699     iterations=     7 aa     0.628038         1.23259        -2.25831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46270072     iterations=    16 aa      1.17531         2.76125       -0.965508E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49712149     iterations=    10 aa     0.283457         1.72353       -0.123597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27629013     iterations=     8 aa      1.54404        0.819370        -1.78253    
guidesymopt> BEST orientation guidesym value     -21.05436521     for aa     -1.824765409         2.093203802         1.495634065     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6536146     RMS=    0.6759379123E-02
guidesymcheck> mean and sd:         0.4435320522        0.3120708122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4205987545        1.4205987545       -3.6866772275
guidesymcheck> mean and sd:         0.4249505740        0.2778167072 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17815 E=    -120.653066530114     steps=   54 RMS= 0.74533E-02 Markov E=    -120.653614583830     t=     1092.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17816 E=    -119.908249358198     steps=   90 RMS= 0.63413E-02 Markov E=    -120.653066530114     t=     1092.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17817 E=    -118.888128264704     steps=   88 RMS= 0.73778E-02 Markov E=    -120.653066530114     t=     1092.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17818 E=    -119.418103495941     steps=   78 RMS= 0.75522E-02 Markov E=    -120.653066530114     t=     1092.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17819 E=    -120.100261181531     steps=   91 RMS= 0.64185E-02 Markov E=    -120.653066530114     t=     1093.0
guidesymopt> initial guidesym value for identity orientation=    -20.44392985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74727508    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44053922     iterations=    13 aa      1.41801        -2.10766        0.503148E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48982116     iterations=    11 aa    -0.859278        0.360702        0.185169    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74727508     iterations=    12 aa     -2.34970        0.202963       -0.921775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08868115     iterations=    12 aa      1.63944        0.369854        -1.78227    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11704474     iterations=    16 aa      1.59134         1.48122        0.338951E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11704474     iterations=    12 aa    -0.597493E-01     2.35162        0.949946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68597540     iterations=    13 aa     -1.20214       -0.637605         2.67133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71811595     iterations=     7 aa     0.990544       -0.416691         1.07228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48982116     iterations=    12 aa      2.22351        0.857998        0.911026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73652271     iterations=    15 aa    -0.125550E-01     1.18597        -1.50872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20548323     iterations=     9 aa    -0.207265       -0.588997        -1.70828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44463214     iterations=    10 aa     0.751614E-03   -0.715328E-02     2.59541    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11704474     iterations=     9 aa      1.02854        -1.08440         2.84167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74727508     iterations=    16 aa     0.530070E-01    -2.34313        0.886175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44463214     iterations=    13 aa     -3.14503        0.957585E-01    0.333319E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40235023     iterations=     7 aa     0.614873         1.41537         1.43335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54157518     iterations=    11 aa     -1.75145         1.46025        0.676473E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54157518     iterations=     6 aa     0.319220       -0.830431       -0.831400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74727508     iterations=    10 aa     -1.33047        -1.74319        0.165656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54157518     iterations=    11 aa     -2.27911        0.535470        0.543202    
guidesymopt> BEST orientation guidesym value     -21.11704474     for aa      1.591342149         1.481218324        0.3389505266E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1002612     RMS=    0.6418472269E-02
guidesymcheck> mean and sd:         0.4242666320        0.3185388850 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4120819267        0.2924051050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3008553884        1.5212701230       -3.7985617955
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17820 E=    -120.267293396432     steps=  157 RMS= 0.53775E-02 Markov E=    -120.100261181531     t=     1093.1
guidesymopt> initial guidesym value for identity orientation=    -20.71516711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92191577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61764852     iterations=     8 aa     0.958633         1.05286        0.885155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49273582     iterations=     7 aa      1.44059        0.322331        -2.64717    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97467103     iterations=    14 aa     0.111091        -2.35373        0.912069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13438753     iterations=     8 aa    -0.917683        -1.28349       -0.129972    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97467103     iterations=    16 aa     -1.61606        -1.47774       -0.314577E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92191577     iterations=    11 aa    -0.721482        0.675649        0.382796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40506723     iterations=    12 aa    -0.526121         1.86158        0.844842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49273582     iterations=     7 aa     -1.75342        -1.58045        -1.10123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75572048     iterations=    10 aa    -0.520520        -3.12878        0.400958E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61764852     iterations=     9 aa     -1.68586        0.939326        -1.13799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49273582     iterations=    18 aa     -1.34880        -1.82913       -0.900420    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97467103     iterations=    25 aa      1.09656        -2.31160         1.24958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90818947     iterations=    14 aa     0.988990       -0.480611        0.995424    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07003117     iterations=     7 aa    -0.250075         2.36219         1.00251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11211278     iterations=    12 aa     0.656190        -1.48855       -0.314104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90818947     iterations=    11 aa      1.08049       -0.338369         1.26092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90818947     iterations=    16 aa     0.266582        -1.03117       -0.569041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92191577     iterations=    11 aa     -1.09919        0.109379         1.56870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59724429     iterations=     6 aa     0.709630        0.153193         1.31111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48788173     iterations=    13 aa      1.34296         1.54440        0.801149    
guidesymopt> BEST orientation guidesym value     -21.07003117     for aa    -0.2500745927         2.362189967         1.002506380     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2672934     RMS=    0.5377488908E-02
guidesymcheck> mean and sd:         0.4758709949        0.3205047850 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4351942393        0.2513119445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17821 E=    -119.577707509767     steps=   85 RMS= 0.77802E-02 Markov E=    -120.267293396432     t=     1093.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17822 E=    -120.353925491903     steps=   87 RMS= 0.52283E-02 Markov E=    -120.267293396432     t=     1093.2
guidesymopt> initial guidesym value for identity orientation=    -20.42888016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85710616    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19815553     iterations=    13 aa    -0.470175       -0.842207        0.489771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80491662     iterations=    27 aa      2.28113         1.50586         1.24514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38851095     iterations=    10 aa    -0.628490         2.05811        0.800059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36242802     iterations=     8 aa    -0.513686        0.821521        0.618741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16761081     iterations=     9 aa     0.694835         2.06014         1.53829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48891636     iterations=     9 aa     -2.69067         1.49141        0.207686E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38851095     iterations=    11 aa     0.125239        -1.12277        0.848567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04675937     iterations=     7 aa      2.08101        -1.09579       -0.641155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09812473     iterations=     6 aa    -0.299227        0.241207        -1.11037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31508850     iterations=    10 aa     -1.72943       -0.688953        0.799092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38851095     iterations=     9 aa     -1.07306       -0.520641        -1.34819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80491662     iterations=    19 aa    -0.435224E-01    -2.40716       -0.771413    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19815553     iterations=     9 aa      1.89173         1.12828       -0.290794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80491662     iterations=     9 aa     0.630224        -2.23895       -0.490585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80491662     iterations=    15 aa    -0.656957        0.565744        0.208307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48891636     iterations=    22 aa    -0.154293E-01   -0.791482E-01    -2.10500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85710616     iterations=     7 aa     -2.16080        0.628570        0.792392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63052970     iterations=    22 aa      1.11814       -0.237784        -1.83579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48891636     iterations=    12 aa     0.496378E-01   -0.443281E-01   -0.371511E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31981690     iterations=    19 aa     0.812038        -2.01650         1.60295    
guidesymopt> BEST orientation guidesym value     -21.19815553     for aa    -0.4701753570       -0.8422074220        0.4897709189     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3539255     RMS=    0.5228255695E-02
guidesymcheck> mean and sd:         0.4032126576        0.3320827959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1368939332        2.1368939332       -3.0860219861
guidesymcheck> mean and sd:         0.3981279809        0.2822516675 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17823 E=    -118.832172795315     steps=   86 RMS= 0.66955E-02 Markov E=    -120.353925491903     t=     1093.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17824 E=    -119.646877878795     steps=  101 RMS= 0.73041E-02 Markov E=    -120.353925491903     t=     1093.4
guidesymopt> initial guidesym value for identity orientation=    -20.38791437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39774336    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37628263     iterations=     9 aa      2.21728        0.144549        -2.06265    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62452583     iterations=    12 aa    -0.567798        -2.37074       -0.951453    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02026026     iterations=    13 aa      1.94772        -2.00704        -1.43918    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06662029     iterations=    10 aa    -0.573118E-01     2.36682        -2.09870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39774336     iterations=     9 aa     -1.32627        -2.85004        0.252829E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65785952     iterations=     8 aa     -1.87499        -1.01900       -0.332830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37628263     iterations=    11 aa     0.915107        -1.29510         1.00404    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02026026     iterations=     8 aa     -1.67505         2.12914         1.38596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19260509     iterations=     9 aa      2.76766       -0.441358       -0.515986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62452583     iterations=     6 aa      1.18625        -1.90315       -0.154177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62452583     iterations=    10 aa    -0.999667        -2.31481        -1.09431    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02026026     iterations=     9 aa      2.20886        -1.41808        -1.31652    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02026026     iterations=    14 aa     -1.06771        0.102837        -1.59389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37628263     iterations=     8 aa     -2.10589        0.397871         1.96675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18938884     iterations=     7 aa     0.473992        -1.09847         1.41765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90603348     iterations=     9 aa    -0.870479        -1.43474         1.86209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62452583     iterations=    13 aa      2.45193        0.575904         1.09020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37628263     iterations=    17 aa    -0.961448        -1.26273        -1.01122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06662029     iterations=     8 aa     0.415391        -1.88073        -2.13874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62452583     iterations=     9 aa     -1.04231       -0.841240E-01     1.75525    
guidesymopt> BEST orientation guidesym value     -21.02026026     for aa      2.208863266        -1.418077934        -1.316522796     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6468779     RMS=    0.7304054687E-02
guidesymcheck> mean and sd:         0.3971794666        0.2962332413 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4100282779        0.3124821557 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17825 E=    -120.103063143283     steps=  196 RMS= 0.79840E-02 Markov E=    -119.646877878795     t=     1093.5
guidesymopt> initial guidesym value for identity orientation=    -20.40578316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00866024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26567347     iterations=    10 aa    -0.363229       -0.219658        0.711635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24221375     iterations=    10 aa    -0.440045E-01    -2.09507         2.17112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57006882     iterations=     7 aa    -0.598879E-01    -1.55010       -0.185698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66011851     iterations=    18 aa     0.640359         1.13578        -2.41954    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19107051     iterations=    11 aa    -0.996908        0.226242        -1.72022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02350022     iterations=    11 aa     0.600564       -0.675163       -0.469953E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66011851     iterations=     9 aa     0.266889        -2.27693       -0.792980    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19107051     iterations=    15 aa      2.35399        0.720040E-01   -0.701926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02350022     iterations=    10 aa     -1.42283         1.72873       -0.690372E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24221375     iterations=    11 aa     -1.52781       -0.108550        0.918228E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27655083     iterations=     9 aa    -0.728433        -2.01878        -1.33378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02350022     iterations=     9 aa     -2.42706       -0.498213         1.02509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00866024     iterations=    12 aa     0.605765E-01    -2.27347        0.780043    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19107051     iterations=    13 aa    -0.606422       -0.652651        0.215438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60650616     iterations=    10 aa      2.39876        0.133005         1.17041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39358906     iterations=     8 aa    -0.455786       -0.784205       -0.735845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17910271     iterations=     8 aa    -0.844629E-02    0.367083        -1.98160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66011851     iterations=    10 aa      1.23525        -1.80374       -0.266989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57006882     iterations=    13 aa      1.90641       -0.408655         1.91084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00866024     iterations=    17 aa     -2.39910        0.618402        -1.20661    
guidesymopt> BEST orientation guidesym value     -21.19107051     for aa      2.353994634        0.7200397077E-01   -0.7019264953     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1030631     RMS=    0.7983958939E-02
guidesymcheck> mean and sd:         0.3904216085        0.2807280991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4209041639        1.4209041639       -3.5019155459
guidesymcheck> mean and sd:         0.3690315194        0.2380913207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.2636142539        1.8990939599       -3.2153039114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17826 E=    -118.980151906259     steps=   83 RMS= 0.76568E-02 Markov E=    -120.103063143283     t=     1093.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17827 E=    -120.572778616065     steps=   94 RMS= 0.57587E-02 Markov E=    -120.103063143283     t=     1093.7
guidesymopt> initial guidesym value for identity orientation=    -20.32869240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06823831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53303683     iterations=    17 aa      1.27273       -0.995455         1.23654    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28351551     iterations=     8 aa    -0.611650        -1.42238         1.64971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00645122     iterations=    11 aa     0.468670        -2.29859        0.949083    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29330363     iterations=    11 aa     0.389156        -1.09314         2.23268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06823831     iterations=    10 aa     -2.09972        0.884493        0.454977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76353026     iterations=    11 aa      2.22830         1.13091         1.21078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44932857     iterations=    18 aa    -0.912595        -2.29787        0.535810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33371102     iterations=    12 aa     -1.38985       -0.832757        0.740140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76353026     iterations=     8 aa     -1.01836        0.108347         1.09093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94864404     iterations=    15 aa    -0.860248       -0.235552        0.414215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08814942     iterations=     6 aa      1.53704        0.636463       -0.560374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06823831     iterations=    17 aa     0.705875       -0.568507        0.269768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35431029     iterations=    13 aa    -0.591162       -0.723471        -1.06836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50775876     iterations=     7 aa    -0.616821E-01    -2.53659         1.00150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00645122     iterations=    12 aa     -2.26311       -0.375368       -0.814030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34606598     iterations=    11 aa      1.63196         2.66415        0.635342E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00645122     iterations=    10 aa    -0.782690         1.02947         2.37026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16712889     iterations=     9 aa    -0.716753        -1.58861        0.857412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06823831     iterations=     9 aa    -0.460015         2.25894       -0.581671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26522229     iterations=     7 aa     0.385475         1.69937        -1.02425    
guidesymopt> BEST orientation guidesym value     -21.29330363     for aa     0.3891558063        -1.093138213         2.232683647     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5727786     RMS=    0.5758687177E-02
guidesymcheck> mean and sd:         0.3867351515        0.2876750446 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3395874735        1.3395874735       -3.6055447433
guidesymcheck> mean and sd:         0.3915327775        0.2824052835 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17828 E=    -119.475858239814     steps=  107 RMS= 0.56790E-02 Markov E=    -120.572778616065     t=     1093.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17829 E=    -119.641648140184     steps=   62 RMS= 0.74438E-02 Markov E=    -120.572778616065     t=     1093.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17830 E=    -120.142540457983     steps=   94 RMS= 0.56642E-02 Markov E=    -120.572778616065     t=     1093.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17831 E=    -119.471668123824     steps=   73 RMS= 0.71079E-02 Markov E=    -120.572778616065     t=     1093.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17832 E=    -119.958736876175     steps=  116 RMS= 0.61387E-02 Markov E=    -120.572778616065     t=     1094.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17833 E=    -120.573401175876     steps=   65 RMS= 0.62027E-02 Markov E=    -120.572778616065     t=     1094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17834 E=    -119.026241334972     steps=   97 RMS= 0.61680E-02 Markov E=    -120.573401175876     t=     1094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17835 E=    -119.976571874531     steps=   82 RMS= 0.77016E-02 Markov E=    -120.573401175876     t=     1094.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17836 E=    -119.384649320755     steps=   88 RMS= 0.73741E-02 Markov E=    -120.573401175876     t=     1094.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17837 E=    -120.039604065152     steps=  157 RMS= 0.69689E-02 Markov E=    -120.573401175876     t=     1094.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17838 E=    -118.455336330030     steps=   83 RMS= 0.54294E-02 Markov E=    -120.573401175876     t=     1094.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17839 E=    -119.358560089483     steps=  105 RMS= 0.71371E-02 Markov E=    -120.573401175876     t=     1094.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17840 E=    -120.442038204074     steps=   79 RMS= 0.75910E-02 Markov E=    -120.573401175876     t=     1094.4
guidesymopt> initial guidesym value for identity orientation=    -20.29839033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30070532    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84433372     iterations=    14 aa    -0.334801         1.07050         1.82404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26835237     iterations=    13 aa     -1.38389        0.125430       -0.401028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42782894     iterations=    10 aa    -0.479339        -1.03208        0.210765    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07163619     iterations=    15 aa     0.986184        0.251219         2.03915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76524003     iterations=    18 aa    -0.980825        -1.30677         2.87207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57996096     iterations=    15 aa     0.426780         2.54550        -1.90939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76524003     iterations=    13 aa      2.10513       -0.517097        0.584904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76524003     iterations=    18 aa      2.16925         1.23256         1.34290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89316794     iterations=     8 aa     -1.07653        0.320986        -1.73573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15016017     iterations=    16 aa     -1.55139         1.11065         1.21476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89316794     iterations=    14 aa      2.11275        0.622347       -0.428765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89316794     iterations=    15 aa      2.13286        0.567957       -0.457918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13078648     iterations=    13 aa    -0.185321       -0.423952         1.70482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06175807     iterations=    10 aa    -0.648924       -0.589940        -1.41691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06175807     iterations=     9 aa      1.20469       -0.119844         2.86223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03260727     iterations=    17 aa     0.484088        -1.44708       -0.105420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76524003     iterations=    23 aa    -0.929996        0.470641        0.488906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15016017     iterations=     8 aa     0.265522        -1.38136        0.152105    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07163619     iterations=    11 aa     0.342298       -0.776048       -0.581308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46311665     iterations=     9 aa    -0.300251       -0.885910        0.614666    
guidesymopt> BEST orientation guidesym value     -21.07163619     for aa     0.9861841674        0.2512192248         2.039150019     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4420382     RMS=    0.7590958369E-02
guidesymcheck> mean and sd:         0.4205831226        0.3132878659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5222552379        1.5222552379       -3.5725983456
guidesymcheck> mean and sd:         0.4504259687        0.3566815679 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17841 E=    -119.731752927848     steps=   85 RMS= 0.71198E-02 Markov E=    -120.442038204074     t=     1094.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17842 E=    -120.441086624709     steps=   60 RMS= 0.64316E-02 Markov E=    -120.442038204074     t=     1094.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17843 E=    -119.043130073237     steps=  122 RMS= 0.67628E-02 Markov E=    -120.441086624709     t=     1094.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17844 E=    -119.952318919643     steps=   92 RMS= 0.78643E-02 Markov E=    -120.441086624709     t=     1094.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17845 E=    -119.403922617506     steps=  113 RMS= 0.73902E-02 Markov E=    -120.441086624709     t=     1094.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17846 E=    -120.449045713840     steps=  101 RMS= 0.73795E-02 Markov E=    -120.441086624709     t=     1094.8
guidesymopt> initial guidesym value for identity orientation=    -20.19302859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21023557    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21023557     iterations=    13 aa     0.541712       -0.613348        0.304227E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45900780     iterations=    15 aa     0.277021         1.84626         2.46792    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95178624     iterations=    12 aa      1.94028       -0.836253        0.434828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34761433     iterations=     9 aa     0.842075         1.38967         1.57604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84378439     iterations=    20 aa      1.16460        -2.78493        -1.50664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95178624     iterations=     8 aa    -0.801733        0.691886        0.986245E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34160767     iterations=    12 aa     -1.72180        0.244255         1.60894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08179939     iterations=    21 aa     -1.14594        -1.93804        0.101604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20831705     iterations=     8 aa    -0.437304        0.143466        0.784500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34160767     iterations=    12 aa    -0.497593E-01    -1.68624       -0.649436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08179939     iterations=    13 aa     -2.40681         1.29913        -1.29621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95178624     iterations=    14 aa      1.36076        -1.57982       -0.113585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95178624     iterations=    17 aa      2.06594       -0.562327        0.601229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29782705     iterations=     8 aa     -1.17040        0.560130         2.24420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10524638     iterations=    16 aa      1.63690        0.598712        0.207197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93210124     iterations=    13 aa     -1.94007        -2.14731         1.06745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08179939     iterations=    16 aa      1.08390       -0.894069        -2.93283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15280096     iterations=    14 aa    -0.411371         1.72948        -1.60905    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39949218     iterations=     9 aa    -0.787698        -1.24135        -1.09117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08179939     iterations=    17 aa      2.63315        -1.35250         1.39876    
guidesymopt> BEST orientation guidesym value     -21.21023557     for aa     -1.883283547         1.380071858        0.2318470203     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4490457     RMS=    0.7379503843E-02
guidesymcheck> mean and sd:         0.4373420530        0.3963495030 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.9002340578        1.9002340578       -3.3304158986
      57        2.2208891096        2.2208891096       -3.2561503619
guidesymcheck> suggest replacing atom       57 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17847 E=     -119.0043552177 steps=   37 RMS= 0.59525E-02                               t=     1094.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17848 E=     -120.4059598337 steps=   75 RMS= 0.70011E-02                               t=     1094.9
guidesymcheck> mean and sd:         0.3930033055        0.2892453922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4818850959        3.7027742055       -3.1101747253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17849 E=    -119.665495003421     steps=   68 RMS= 0.54629E-02 Markov E=    -120.449045713840     t=     1094.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17850 E=    -120.259371495760     steps=  154 RMS= 0.74852E-02 Markov E=    -120.449045713840     t=     1095.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17851 E=    -119.705212096597     steps=  116 RMS= 0.68126E-02 Markov E=    -120.449045713840     t=     1095.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17852 E=    -119.156055701843     steps=   69 RMS= 0.76102E-02 Markov E=    -120.449045713840     t=     1095.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17853 E=    -118.897593361788     steps=  110 RMS= 0.75331E-02 Markov E=    -120.449045713840     t=     1095.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17854 E=    -120.057288990725     steps=  131 RMS= 0.50935E-02 Markov E=    -120.449045713840     t=     1095.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17855 E=    -119.866695180584     steps=  147 RMS= 0.78410E-02 Markov E=    -120.449045713840     t=     1095.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17856 E=    -119.902065003803     steps=   67 RMS= 0.78462E-02 Markov E=    -120.449045713840     t=     1095.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17857 E=    -120.212416676089     steps=   92 RMS= 0.63718E-02 Markov E=    -120.449045713840     t=     1095.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17858 E=    -120.513663027040     steps=   52 RMS= 0.44089E-02 Markov E=    -120.449045713840     t=     1095.4
guidesymopt> initial guidesym value for identity orientation=    -20.03233074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98829792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08617721     iterations=    15 aa      1.18115        -1.71455       -0.246036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76252453     iterations=    13 aa      1.35484        -2.69578        -1.42316    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19947363     iterations=    13 aa     -2.31818       -0.468521       -0.769000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08617721     iterations=    15 aa     -1.22307       -0.427749         1.95398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08617721     iterations=     7 aa     0.559678        -2.06591       -0.650980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17431226     iterations=     7 aa      2.40429       -0.938244        0.718647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36847451     iterations=     9 aa    -0.550823         1.39139        0.582513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20873780     iterations=     5 aa     -1.37043       -0.619163         1.22999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26679407     iterations=    12 aa     -1.20846        0.835495        0.623701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08617721     iterations=    16 aa     -1.21118       -0.227844         1.69675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08617721     iterations=    12 aa     0.306511         1.23343        -1.86031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29511121     iterations=    17 aa      1.33764       -0.409782       -0.873366    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19947363     iterations=    14 aa     0.919154        0.280021        -1.19207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20570455     iterations=     7 aa     0.741570        -2.19674        -1.91310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36847451     iterations=    11 aa     0.917218         1.26072        -1.03959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13432518     iterations=     7 aa      1.66874         1.46685         1.20292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36847451     iterations=    13 aa      1.68562        0.670278        -1.87848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22968290     iterations=    12 aa     -1.28159        -1.29812        -1.73347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18091378     iterations=     9 aa      2.71567        -1.05590       -0.155330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98829792     iterations=    13 aa     -1.85635         1.36929        0.253592    
guidesymopt> BEST orientation guidesym value     -21.19947363     for aa     0.9191538077        0.2800205670        -1.192069446     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5136630     RMS=    0.4408859003E-02
guidesymcheck> mean and sd:         0.3830656317        0.3090728600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.7477410869        1.7477410869       -3.3876073225
guidesymcheck> mean and sd:         0.3729751432        0.2736559967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17859 E=    -120.284508098678     steps=   93 RMS= 0.78618E-02 Markov E=    -120.513663027040     t=     1095.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17860 E=    -120.293654566258     steps=   88 RMS= 0.54715E-02 Markov E=    -120.513663027040     t=     1095.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17861 E=    -120.382682111070     steps=   98 RMS= 0.62865E-02 Markov E=    -120.513663027040     t=     1095.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17862 E=    -119.410772065238     steps=   90 RMS= 0.53864E-02 Markov E=    -120.513663027040     t=     1095.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17863 E=    -119.472497376559     steps=  144 RMS= 0.77035E-02 Markov E=    -120.513663027040     t=     1095.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17864 E=    -120.460594663483     steps=   96 RMS= 0.63865E-02 Markov E=    -120.513663027040     t=     1095.8
guidesymopt> initial guidesym value for identity orientation=    -20.14941075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24292428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99818132     iterations=    11 aa     -1.96633        -1.21345       -0.407289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14433634     iterations=     8 aa     0.705255         2.66996        0.424693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86162026     iterations=    16 aa     -1.17267       -0.911755E-02     1.35077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69786638     iterations=     9 aa     -2.10945        -1.35604         1.24577    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99818132     iterations=    15 aa    -0.710931        0.895700         2.38540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86162026     iterations=    12 aa    -0.937952E-01     1.16578        -1.33067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11437046     iterations=    29 aa    -0.849478         3.52610       -0.342497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86494231     iterations=     6 aa     -1.08467        -1.40435       -0.639637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07233980     iterations=     8 aa     -1.29263         2.66039        0.150772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55279777     iterations=    11 aa    -0.385742         2.47197         1.15822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14433634     iterations=    11 aa     -2.13936         2.28278        0.726371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19565076     iterations=     8 aa      1.44633        -2.19179       -0.231291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06625947     iterations=     9 aa     -1.43796         1.46353       -0.830807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12243799     iterations=    11 aa     -1.42398        0.766007        0.353157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86162026     iterations=    16 aa     -1.30406        -2.17212        -1.47510    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99818132     iterations=    12 aa    -0.693732        0.899922         2.36056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86162026     iterations=    11 aa    -0.723062        0.794774       -0.154288    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99818132     iterations=    11 aa      1.07180       -0.716554        -2.79161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44785426     iterations=     8 aa      1.60823         1.22520       -0.415980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04951878     iterations=     8 aa     -1.32244       -0.877296        0.133728    
guidesymopt> BEST orientation guidesym value     -20.99818132     for aa      1.071802241       -0.7165536404        -2.791612244     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4605947     RMS=    0.6386486496E-02
guidesymcheck> mean and sd:         0.4029082174        0.3331542709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.7206432932        1.7206432932       -2.6130857046
guidesymcheck> mean and sd:         0.4246155718        0.3876371045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.2842447662        4.0048880594       -2.6130857046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17865 E=    -120.146035562978     steps=   97 RMS= 0.55066E-02 Markov E=    -120.460594663483     t=     1095.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17866 E=    -119.848525352017     steps=   97 RMS= 0.65867E-02 Markov E=    -120.460594663483     t=     1095.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17867 E=    -119.673852090235     steps=   83 RMS= 0.62017E-02 Markov E=    -120.460594663483     t=     1096.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17868 E=    -120.564554443662     steps=  106 RMS= 0.58403E-02 Markov E=    -120.460594663483     t=     1096.0
guidesymopt> initial guidesym value for identity orientation=    -20.10135949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13024502    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82524362     iterations=    10 aa    -0.352426        -2.28501        0.494941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02697106     iterations=    14 aa    -0.647615        -2.50597       -0.153360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82221353     iterations=    12 aa    -0.139725E-01    -1.53973         2.53914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11849419     iterations=     8 aa     -1.99927       -0.292281         2.53255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77366995     iterations=    10 aa     -1.23474       -0.268382         1.70906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70398541     iterations=     7 aa    -0.482790         2.36092       -0.562492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98459551     iterations=    24 aa      1.38753         1.12207        -1.27290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70398541     iterations=    10 aa     0.873411        0.863293         2.88605    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82524362     iterations=    12 aa     0.987808        -1.26628        -3.27978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09119390     iterations=     6 aa     -1.60521       -0.202481       -0.914385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10808051     iterations=    17 aa     -1.78218        0.307404       -0.436678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70398541     iterations=    23 aa     -2.05274        -2.03375         1.22957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13024502     iterations=     9 aa     0.123820E-01    0.430870E-01     1.55111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70398541     iterations=    22 aa    -0.168653       -0.921339        -1.80751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54274680     iterations=    11 aa    -0.778564       -0.535474       -0.605517E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77366995     iterations=    18 aa      1.27063         1.14730        -2.80630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81620676     iterations=     9 aa      2.13974        0.472069        0.181014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77366995     iterations=    10 aa      2.19393        0.749235E-01    0.943333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77366995     iterations=    17 aa      2.09017       -0.383128        0.696790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13024502     iterations=     9 aa     0.283105E-01    0.297408E-01    0.589398    
guidesymopt> BEST orientation guidesym value     -20.82524362     for aa     0.9878082976        -1.266279995        -3.279783653     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5645544     RMS=    0.5840250147E-02
guidesymcheck> mean and sd:         0.4513603715        0.4081505365 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7146025377        1.7146025377       -2.3058981839
      48        2.1931121406        2.1931121406       -3.8269027429
guidesymcheck> suggest replacing atom       48 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17869 E=     -119.5782147466 steps=   49 RMS= 0.77945E-02                               t=     1096.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17870 E=     -119.7306133287 steps=   77 RMS= 0.78916E-02                               t=     1096.1
guidesymcheck> mean and sd:         0.4285206637        0.3379742916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7581026500        1.8254742157       -3.2638643222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17871 E=    -119.809589560567     steps=   82 RMS= 0.57428E-02 Markov E=    -120.564554443662     t=     1096.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17872 E=    -120.504673197102     steps=  128 RMS= 0.58408E-02 Markov E=    -120.564554443662     t=     1096.3
guidesymopt> initial guidesym value for identity orientation=    -20.11050280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59276068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05585154     iterations=    15 aa      1.54783        -1.02195        -1.28222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11831477     iterations=     9 aa    -0.844118         1.15962        0.892373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09355555     iterations=    14 aa    -0.203543         2.85831        0.610749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05585154     iterations=     9 aa     0.518353        -1.99965         2.29186    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83366390     iterations=    14 aa     -1.05156        -2.01288        0.158884    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83366390     iterations=    12 aa      1.03903       -0.105456        -1.92480    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83441221     iterations=    15 aa      2.22529        0.454723         1.12939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97905677     iterations=     9 aa     0.594016        -1.26203        0.416369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68835536     iterations=    17 aa     -2.14849        -1.86010         1.27722    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83441221     iterations=    11 aa     0.273887         1.25849        -1.81527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68835536     iterations=    14 aa     0.997512        0.482645         2.35825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09355555     iterations=    11 aa     0.710224         2.67489        0.460329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91990136     iterations=     8 aa      2.53478        -1.65825        0.674989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43862846     iterations=    10 aa      1.29576         1.53374       -0.119317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68835536     iterations=     9 aa      1.46149         2.26146        -1.17256    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83366390     iterations=    17 aa     0.824574        0.387442       -0.933332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97905677     iterations=    14 aa    -0.271768E-01    -1.39092       -0.350371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15620202     iterations=    15 aa     0.241965         2.51733        -1.80012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09355555     iterations=    11 aa    -0.443450       -0.162886       -0.373758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17602201     iterations=     7 aa     0.471567E-01    0.324598E-01    0.746655    
guidesymopt> BEST orientation guidesym value     -20.83441221     for aa     0.2738869658         1.258488678        -1.815272075     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5046732     RMS=    0.5840789608E-02
guidesymcheck> mean and sd:         0.4818566178        0.4660063258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        3.2117716282        3.2117716282       -3.3784408570
guidesymcheck> mean and sd:         0.4769173235        0.3947512756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.0397476532        5.2515192814       -3.3784408570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17873 E=    -120.112569669871     steps=   77 RMS= 0.68948E-02 Markov E=    -120.504673197102     t=     1096.4
guidesymopt> initial guidesym value for identity orientation=    -20.17871633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73552593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67260730     iterations=    16 aa    -0.807100       -0.245707        -1.30556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10867328     iterations=     9 aa    -0.275473E-01     1.71582        -1.48540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94067691     iterations=    21 aa    -0.389390        0.979188         1.85816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63030014     iterations=    13 aa    -0.202305E-01    -1.13978         1.72928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67260730     iterations=    16 aa      2.57366       -0.158586E-01   -0.886958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90564984     iterations=    15 aa     -2.35024        -1.41062         1.18622    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11396724     iterations=     8 aa     0.653408        -1.40279        0.574480E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65737796     iterations=    15 aa      2.54667        0.877699E-01    0.550847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73552593     iterations=    30 aa     -2.21965       -0.221302        0.768604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73552593     iterations=    45 aa     -2.02398        0.694840        0.281058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46466805     iterations=    17 aa      1.10791        -1.00457         2.75744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27922433     iterations=    11 aa      2.08074        -2.21642       -0.653175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40963988     iterations=     9 aa      2.26257         1.13316       -0.254906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90564984     iterations=     7 aa      2.14022         1.92117        -1.26813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29535289     iterations=    18 aa    -0.745287E-01     2.47126        0.777650E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90564984     iterations=     9 aa     0.754883       -0.386939        0.684278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27922433     iterations=    13 aa      2.74848       -0.760173       -0.498863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40963988     iterations=    10 aa    -0.694169         2.63519        0.770379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18542332     iterations=    17 aa     -1.83627        0.321092       -0.263337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73552593     iterations=    16 aa     0.688641       -0.760266       -0.484322    
guidesymopt> BEST orientation guidesym value     -20.94067691     for aa    -0.3893896118        0.9791879290         1.858158173     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1125697     RMS=    0.6894751406E-02
guidesymcheck> mean and sd:         0.4678138330        0.4682276179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        3.0172889504        3.0172889504       -3.2034971235
guidesymcheck> mean and sd:         0.4401374448        0.4108578348 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        2.0139794956        3.4662973021       -3.1924573455
      57        2.0916319300        5.1089208804       -3.2034971235
guidesymcheck> suggest replacing atom       57 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17874 E=     -119.6630023265 steps=  121 RMS= 0.77157E-02                               t=     1096.5
guidesymcheck> suggest replacing atom       48 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17875 E=     -119.8964828797 steps=   90 RMS= 0.78876E-02                               t=     1096.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17876 E=    -120.308904717277     steps=  107 RMS= 0.67761E-02 Markov E=    -120.112569669871     t=     1096.6
guidesymopt> initial guidesym value for identity orientation=    -20.47051202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15190396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54483259     iterations=     9 aa     -2.24328        0.587844         1.22004    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17831573     iterations=    10 aa      2.35992         1.23610         1.20236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13626905     iterations=     9 aa     -1.04707        0.975849         2.72354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78407509     iterations=     8 aa     -1.36744        -2.58530       -0.132762E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49509518     iterations=    12 aa     -2.00368         2.09066        0.607855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13626905     iterations=     8 aa     0.780495        0.583034       -0.396917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62540922     iterations=    11 aa     -1.42505        0.292705         1.81514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88374690     iterations=    18 aa    -0.947714         2.27397       -0.546715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71672743     iterations=    14 aa      1.81837       -0.537826         2.11657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25729759     iterations=     7 aa      1.93143        -1.15214         1.92294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65659270     iterations=     9 aa      1.59084        0.473255        0.565228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31496717     iterations=    13 aa      1.92962        -2.18991       -0.359816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57415660     iterations=    11 aa     -1.11369       -0.652270       -0.111100    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18021243     iterations=    13 aa    -0.902755       -0.163410       -0.941519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61884257     iterations=    17 aa      1.26300        -1.72742        -1.41906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69860351     iterations=    17 aa    -0.337922E-01     3.15229       -0.170814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62034145     iterations=     5 aa      1.82751        -2.24681        0.656347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58416551     iterations=     8 aa     -2.24271        0.189459         1.78161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15190396     iterations=    17 aa     0.389074       -0.778376       -0.493615    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17831573     iterations=    17 aa      2.35360       -0.317393        0.709041    
guidesymopt> BEST orientation guidesym value     -21.18021243     for aa    -0.9027551138       -0.1634102445       -0.9415188961     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3089047     RMS=    0.6776057634E-02
guidesymcheck> mean and sd:         0.4506252616        0.3279281486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4343013759        0.3086288786 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17877 E=    -119.222834894731     steps=  118 RMS= 0.52737E-02 Markov E=    -120.308904717277     t=     1096.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17878 E=    -120.132163155889     steps=  110 RMS= 0.77519E-02 Markov E=    -120.308904717277     t=     1096.7
guidesymopt> initial guidesym value for identity orientation=    -20.47129323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89049706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56098962     iterations=    13 aa     0.747732        -1.71589        -1.52447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22340068     iterations=    13 aa      1.84126       -0.788819        -2.31177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40557469     iterations=     9 aa      1.27021         2.50619        0.674054E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22340068     iterations=     7 aa      1.83488        -1.28167         1.91463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33136629     iterations=    11 aa      1.51026         1.07851        0.951480E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56098962     iterations=     6 aa     -1.52567       -0.670381E-01    0.280380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56098962     iterations=     7 aa     -1.02621         1.29418        -1.20744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45726101     iterations=     9 aa    -0.894303         2.13754        0.644977E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45636780     iterations=    18 aa     -2.63839       -0.172314         1.28969    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89049706     iterations=    13 aa     0.141659       -0.986638        -1.21158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40557469     iterations=    12 aa    -0.369870       -0.549512E-01    -1.60664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45726101     iterations=    10 aa     0.815717E-01     2.34404       -0.368877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39853965     iterations=     8 aa    -0.998725         1.75648        -1.43546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72550076     iterations=     6 aa    -0.829382       -0.164607       -0.802602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37016366     iterations=    10 aa     0.378495         1.38510       -0.320609    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91238322     iterations=    21 aa     0.150238        -1.03514       -0.997712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31540438     iterations=    11 aa     -1.35478        0.402878         1.59036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70322986     iterations=    11 aa    -0.241986         1.19176         1.87372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66964919     iterations=    30 aa      1.68836         1.50960       -0.212527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15204278     iterations=     8 aa      2.30239       -0.836644         1.64668    
guidesymopt> BEST orientation guidesym value     -20.91238322     for aa     0.1502378559        -1.035140386       -0.9977117529     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1321632     RMS=    0.7751933004E-02
guidesymcheck> mean and sd:         0.5022444514        0.3516785230 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5078136071        0.3688372379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6707268721        2.7071467593       -3.6995651389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17879 E=    -120.179184053887     steps=  115 RMS= 0.77060E-02 Markov E=    -120.132163155889     t=     1096.8
guidesymopt> initial guidesym value for identity orientation=    -20.57533550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97090806    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99172997     iterations=    11 aa      2.29730        0.414539       -0.750740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39148575     iterations=     9 aa      1.85353        0.483805       -0.899180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71376165     iterations=    17 aa     0.665378E-01    0.768685E-01     1.56855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41579440     iterations=     7 aa     -2.00574        -1.14704        -1.54589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97090806     iterations=    16 aa     0.709371       -0.636771        0.545807E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52237697     iterations=    12 aa     0.694384         1.92781         1.86321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83798268     iterations=    13 aa     0.561552        0.701013        0.251305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71670645     iterations=    13 aa     0.414106         3.13999         1.52937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81663023     iterations=    11 aa     0.177223        -2.33036         1.03953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97090806     iterations=    12 aa     0.327045       -0.931331       -0.869359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43200793     iterations=     9 aa    -0.231528         1.68024        0.303328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81663023     iterations=     7 aa     0.390011        0.971549        0.868179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97090806     iterations=    11 aa     -1.95963        -1.96076         1.43069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69534734     iterations=     8 aa      1.37347        -2.72175        0.199328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87679575     iterations=     9 aa     0.829662        0.476913       -0.877979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97090806     iterations=    16 aa     0.655136E-01     2.34960       -0.901627    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99172997     iterations=     9 aa      1.83722         1.27859       -0.302945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53754542     iterations=     8 aa     0.612329        -1.67766        0.507075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87679575     iterations=     9 aa     -2.28962       -0.536525       -0.811139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32370484     iterations=     8 aa     0.296238         1.31677         2.83234    
guidesymopt> BEST orientation guidesym value     -20.99172997     for aa      1.837217068         1.278590476       -0.3029451936     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1791841     RMS=    0.7706014519E-02
guidesymcheck> mean and sd:         0.4417970115        0.3382757782 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4369511381        0.3699175880 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6060885235        2.7321309899       -3.4928568681
      51        2.0652411222        2.1346541141       -3.2999183917
guidesymcheck> suggest replacing atom       51 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17880 E=     -118.9503035230 steps=   48 RMS= 0.51856E-02                               t=     1096.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17881 E=     -119.3722647862 steps=   73 RMS= 0.68039E-02                               t=     1096.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17882 E=    -119.455789269796     steps=   66 RMS= 0.61233E-02 Markov E=    -120.179184053887     t=     1097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17883 E=    -119.532637563682     steps=   88 RMS= 0.70622E-02 Markov E=    -120.179184053887     t=     1097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17884 E=    -119.383863738736     steps=   88 RMS= 0.62100E-02 Markov E=    -120.179184053887     t=     1097.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17885 E=    -119.080083245555     steps=  107 RMS= 0.69739E-02 Markov E=    -120.179184053887     t=     1097.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17886 E=    -119.865428511386     steps=   99 RMS= 0.62381E-02 Markov E=    -120.179184053887     t=     1097.2
guidesymopt> initial guidesym value for identity orientation=    -20.06196367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64007377    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98814699     iterations=    12 aa     0.958195E-01   -0.385296       -0.361319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30197405     iterations=     9 aa     0.350335        0.539788E-01    -1.78859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54665770     iterations=    12 aa     0.849517        0.278087       -0.810010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93513257     iterations=     9 aa     -2.67023         1.74230        0.896761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93504249     iterations=     9 aa      1.63477         1.13918        -1.91213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20326515     iterations=    12 aa      2.47090         2.14473       -0.173355    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64007377     iterations=    21 aa      1.76179         1.99131        -1.41918    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64038947     iterations=    31 aa     -2.08607        0.748166        0.532959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93934443     iterations=     9 aa     0.230869        0.380899        -2.05217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22507847     iterations=     9 aa      2.28213         1.44477         1.14635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08655608     iterations=    11 aa     0.335749        -1.83661        -1.76064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93934443     iterations=    10 aa     0.268070        0.372754        -2.20638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30197405     iterations=     7 aa     -2.72926       -0.962920       -0.295465    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64007377     iterations=    18 aa      1.13684        0.929588         2.72528    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64007377     iterations=    11 aa     0.938812       -0.400847        0.834139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93504249     iterations=     9 aa    -0.840304        -1.51124        -1.29875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61101933     iterations=    14 aa      1.95350        -2.34840        -1.32789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87595637     iterations=    10 aa    -0.362871        -2.58475       -0.351255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30197405     iterations=     9 aa    -0.591714E-01    0.329318         1.37494    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64007377     iterations=    15 aa     0.760905       -0.636876        0.297885    
guidesymopt> BEST orientation guidesym value     -20.64038947     for aa     -2.086066038        0.7481656000        0.5329588806     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8654285     RMS=    0.6238072848E-02
guidesymcheck> mean and sd:         0.4714428039        0.3915663270 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.7726837025        1.7726837025       -3.5613161326
      33        1.9842373878        1.9842373878       -3.1621851627
guidesymcheck> suggest replacing atom       33 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17887 E=     -119.1855243856 steps=  107 RMS= 0.72447E-02                               t=     1097.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17888 E=     -120.1102589442 steps=  117 RMS= 0.69040E-02                               t=     1097.4
guidesymcheck> mean and sd:         0.4753843757        0.3572345763 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5876708051        1.9635879114       -3.5865588100
guidesymcheck> new minimum improves the energy from     -119.8654285     to     -120.1102589    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17889 E=    -118.530607763138     steps=   92 RMS= 0.68024E-02 Markov E=    -120.110258944239     t=     1097.4
guidesymopt> initial guidesym value for identity orientation=    -19.90082709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88987548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12762591     iterations=    12 aa     -2.93717        0.532596       -0.470083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12431565     iterations=    15 aa     -1.48268       -0.839130        0.777755    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25537753     iterations=    10 aa     -1.19536       -0.493140         2.32484    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88987548     iterations=     8 aa     0.449499       -0.850416       -0.479354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06077558     iterations=    15 aa     0.184202       -0.117226         1.68856    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88987548     iterations=     7 aa     0.945051       -0.302678        0.948043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31637969     iterations=    12 aa    -0.902565       -0.177925E-01    -1.54098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02199777     iterations=     6 aa    -0.720347         1.54766        0.795078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02473461     iterations=    13 aa     -1.91395        0.388910       -0.749250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25537753     iterations=    13 aa      2.19127         1.67798         1.47782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12431565     iterations=    12 aa     -1.51620       -0.749390        0.694363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16504171     iterations=     9 aa    -0.863877       -0.813360         2.86096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11773288     iterations=     7 aa    -0.162724       -0.349828         1.24411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96582334     iterations=     9 aa      2.55153        0.676528         1.53385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06077558     iterations=     8 aa    -0.154670       -0.161242        -1.83641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02199777     iterations=    13 aa      1.40522        -1.02555         1.60692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88260866     iterations=    15 aa      1.12519         1.45512        -1.76826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08595739     iterations=    10 aa    -0.331544         1.14089        -1.88302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25537753     iterations=    17 aa     -1.17744       -0.268746         2.03991    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88987548     iterations=    13 aa    -0.293670        -1.08252        -1.84395    
guidesymopt> BEST orientation guidesym value     -20.88987548     for aa     0.9450514654       -0.3026783380        0.9480431518     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1102589     RMS=    0.6802431798E-02
guidesymcheck> mean and sd:         0.3904064120        0.2819279299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.2712759380        1.2712759380       -3.5879187503
guidesymcheck> mean and sd:         0.3942692230        0.2949063580 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17890 E=    -119.209519973006     steps=   95 RMS= 0.73071E-02 Markov E=    -120.110258944239     t=     1097.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17891 E=    -120.453673933163     steps=  138 RMS= 0.76447E-02 Markov E=    -120.110258944239     t=     1097.6
guidesymopt> initial guidesym value for identity orientation=    -19.65768684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39717870    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21123022     iterations=    14 aa     0.219137        0.100526       -0.923721    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36563461     iterations=    15 aa    -0.746835         1.09663        -1.31292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39345202     iterations=     5 aa    -0.239650E-01    -2.24985        0.386250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34612575     iterations=     6 aa      1.05885       -0.290504        -2.49014    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55627797     iterations=    15 aa    -0.524948         2.21128       -0.570485    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55627797     iterations=    22 aa    -0.740256        -1.03621        -2.48848    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55627797     iterations=    11 aa      2.01513         1.94269        -1.40547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01505605     iterations=    10 aa    -0.862373E-01    -1.12523       -0.524994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19470706     iterations=     7 aa      1.38543        -2.55117        0.462865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03318030     iterations=     7 aa     -1.09617         1.18428        -1.15077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39717870     iterations=    11 aa      1.64646         1.83082         1.57616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39345202     iterations=    16 aa     0.958387        0.372668        -1.53962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39717870     iterations=    12 aa    -0.532837        -2.32486        -1.48519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19470706     iterations=    11 aa     0.169168        0.334407        0.660359E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25736841     iterations=    16 aa     0.881971       -0.852435         2.89546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99490211     iterations=     7 aa     -1.82946        0.498604       -0.635772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39717870     iterations=     9 aa      1.52489         2.01917         1.64190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19470706     iterations=    18 aa     -2.84240       -0.462728       -0.430229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02809826     iterations=    10 aa     0.177959        -2.03026        -2.01867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03705594     iterations=     6 aa     -2.09921        0.627870         1.75004    
guidesymopt> BEST orientation guidesym value     -20.55627797     for aa      2.015133384         1.942689025        -1.405472744     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4536739     RMS=    0.7644670438E-02
guidesymcheck> mean and sd:         0.4723544182        0.3652080963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8451261019        1.8451261019       -3.7800337425
guidesymcheck> mean and sd:         0.4792378421        0.3560925555 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17892 E=    -119.589844363772     steps=  157 RMS= 0.66575E-02 Markov E=    -120.453673933163     t=     1097.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17893 E=    -120.270897755220     steps=  125 RMS= 0.63872E-02 Markov E=    -120.453673933163     t=     1097.8
guidesymopt> initial guidesym value for identity orientation=    -19.99171706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84890707    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84890707     iterations=    10 aa     0.820225       -0.263772         1.03713    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84890707     iterations=    16 aa     -2.46512        -1.04981         1.11141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31093665     iterations=    13 aa    -0.396065       -0.590082        0.942399E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84890707     iterations=    23 aa    -0.706975       -0.884720        -2.55750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29238841     iterations=    14 aa     0.254068         1.64829       -0.183358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11322141     iterations=    13 aa     -1.32357        0.686501        0.181491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44620813     iterations=    10 aa     -1.04973       -0.244089         1.80204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47161973     iterations=    16 aa     -1.43504        -1.28037       -0.155258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27929268     iterations=    15 aa    -0.307556         3.06910        0.648246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31093665     iterations=     9 aa    -0.833319        0.460611E-01    -1.87567    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84890707     iterations=    18 aa     -1.35704         1.88479       -0.852986E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58977831     iterations=    14 aa     0.352060         2.06854        0.864379    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84890707     iterations=    11 aa     0.985757        0.483634         2.44412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07100632     iterations=     7 aa    -0.271943        0.668131        0.400199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39968708     iterations=     9 aa    -0.752662       -0.344508       -0.534630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36320218     iterations=    13 aa    -0.934008       -0.977448       -0.806380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58977831     iterations=    13 aa    -0.352282         2.20870         1.23446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35481601     iterations=    16 aa     0.719571        -2.13728         1.55561    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36320218     iterations=    11 aa      2.25753       -0.182306E-01    -1.66298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17229725     iterations=    13 aa     -1.46074        0.449561         1.66280    
guidesymopt> BEST orientation guidesym value     -20.84890707     for aa     0.8202254118       -0.2637718508         1.037129198     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2708978     RMS=    0.6387191882E-02
guidesymcheck> mean and sd:         0.5051954069        0.4127791704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.8179065701        1.8179065701       -3.0352511999
guidesymcheck> mean and sd:         0.4726795630        0.3495395863 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17894 E=    -119.570664661705     steps=  113 RMS= 0.65021E-02 Markov E=    -120.270897755220     t=     1097.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17895 E=    -119.147171945340     steps=  103 RMS= 0.79682E-02 Markov E=    -120.270897755220     t=     1098.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17896 E=    -120.271104973196     steps=   78 RMS= 0.61503E-02 Markov E=    -120.270897755220     t=     1098.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17897 E=    -119.369323474861     steps=  105 RMS= 0.69671E-02 Markov E=    -120.271104973196     t=     1098.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17898 E=    -120.303952215264     steps=  127 RMS= 0.72291E-02 Markov E=    -120.271104973196     t=     1098.1
guidesymopt> initial guidesym value for identity orientation=    -19.92211868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85438668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21774181     iterations=    13 aa    -0.396207E-01   -0.743731         1.97732    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01595023     iterations=    19 aa      2.45215         1.09834        0.434744    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85438668     iterations=    13 aa     0.196537       -0.928953       -0.942282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29320925     iterations=     9 aa      1.03244       -0.544139        -2.54614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62104266     iterations=    14 aa    -0.906949        -2.41733        -1.29606    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85438668     iterations=    11 aa     -2.24064        0.571609        0.644225    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85438668     iterations=    15 aa      1.08709        0.444238         2.26762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27537667     iterations=     8 aa    -0.149891        -1.62971       -0.807573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62104266     iterations=     6 aa    -0.849645        0.456988        0.260526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05137283     iterations=    12 aa    -0.394615        0.324359        0.645536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18644639     iterations=    11 aa      1.11686        0.631812        0.261179    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85438668     iterations=    15 aa     0.578698       -0.704404       -0.534935E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32382105     iterations=    15 aa     -1.55045       -0.145827        -1.92387    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85438668     iterations=    28 aa     -2.08484        0.908289        0.478247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10289036     iterations=    10 aa     0.986625        -1.44659        -1.42392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13042237     iterations=     9 aa    -0.738648        -1.87160         1.41838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30560957     iterations=    16 aa      3.17060       -0.670175        0.929164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62104266     iterations=     7 aa      2.18109         1.18882         1.17422    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85438668     iterations=    16 aa      1.07609        0.267434         2.01381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42003958     iterations=     6 aa    -0.283651         1.16072         1.69290    
guidesymopt> BEST orientation guidesym value     -20.85438668     for aa     0.5786976936       -0.7044042930       -0.5349354525E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3039522     RMS=    0.7229087225E-02
guidesymcheck> mean and sd:         0.4716149270        0.3892260341 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1035759919        2.1035759919       -3.7112863171
guidesymcheck> mean and sd:         0.4509232013        0.3696037204 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.7522669220        3.1983247674       -3.5864306310
      48        1.9246769475        2.5730417030       -3.0613942005
guidesymcheck> suggest replacing atom       48 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17899 E=     -119.8685589462 steps=  112 RMS= 0.69451E-02                               t=     1098.2
guidesymcheck> suggest replacing atom        2 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17900 E=     -119.3013463591 steps=  103 RMS= 0.77201E-02                               t=     1098.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17901 E=    -119.526823499456     steps=  104 RMS= 0.70782E-02 Markov E=    -120.303952215264     t=     1098.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17902 E=    -119.190206140705     steps=   82 RMS= 0.73918E-02 Markov E=    -120.303952215264     t=     1098.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17903 E=    -120.304449410681     steps=   87 RMS= 0.65724E-02 Markov E=    -120.303952215264     t=     1098.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17904 E=    -120.581434151555     steps=   49 RMS= 0.64901E-02 Markov E=    -120.304449410681     t=     1098.5
guidesymopt> initial guidesym value for identity orientation=    -19.83465862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44107895    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60148481     iterations=    19 aa    -0.596858        -1.55805         3.18226    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60148481     iterations=    17 aa      1.67466        -1.43297       -0.985284E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92703927     iterations=     7 aa      1.68702        0.502838         1.36221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92703927     iterations=    12 aa     -1.38283        -1.59249         2.10961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28211913     iterations=    15 aa     -1.08021         1.86163         1.13459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60148481     iterations=    12 aa     0.688635E-01     1.10604        -1.85304    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60148481     iterations=    13 aa    -0.419676        0.883651       -0.937306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27630621     iterations=    16 aa      1.98018        0.421907         1.99580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18498312     iterations=     8 aa    -0.206339       -0.773173        0.647104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89309005     iterations=     8 aa     -1.17240        -1.29698        0.195329    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60148481     iterations=    13 aa      2.18430       -0.488599        0.441858    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79155644     iterations=     9 aa     -2.21760        -1.59695         1.34663    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79155644     iterations=    13 aa     -2.06391        0.922575        0.456002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90483012     iterations=    10 aa    -0.350612        0.966057         1.10580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23774413     iterations=    11 aa      2.53284        0.840274E-01    0.859930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44467095     iterations=    18 aa     0.414261        0.464265       -0.149195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27630621     iterations=    19 aa      2.27124        0.679263        -2.33151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44107895     iterations=    12 aa     -1.14537       -0.264282       -0.871870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44107895     iterations=    14 aa    -0.166467         2.20965         1.12803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44467095     iterations=    20 aa      3.30891       -0.382048        0.919628    
guidesymopt> BEST orientation guidesym value     -20.79155644     for aa     -2.217600886        -1.596945319         1.346631239     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5814342     RMS=    0.6490063019E-02
guidesymcheck> mean and sd:         0.4563332719        0.3687859639 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6222216662        1.6222216662       -3.0348834398
       2        1.8895734307        1.8895734307       -3.5611165035
guidesymcheck> suggest replacing atom        2 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17905 E=     -118.4956712128 steps=   68 RMS= 0.73038E-02                               t=     1098.6
guidesymcheck> suggest replacing atom       48 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17906 E=     -119.7324318965 steps=   67 RMS= 0.63306E-02                               t=     1098.6
guidesymcheck> mean and sd:         0.4701232382        0.4000462342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3716618674        2.6457104896       -3.7566274723
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17907 E=    -119.417083117052     steps=  103 RMS= 0.75687E-02 Markov E=    -120.581434151555     t=     1098.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17908 E=    -120.582221845902     steps=   52 RMS= 0.67338E-02 Markov E=    -120.581434151555     t=     1098.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17909 E=    -119.082301103334     steps=   86 RMS= 0.72120E-02 Markov E=    -120.582221845902     t=     1098.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17910 E=    -120.549333717864     steps=   72 RMS= 0.70513E-02 Markov E=    -120.582221845902     t=     1098.8
guidesymopt> initial guidesym value for identity orientation=    -19.78956962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77854104    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77854104     iterations=     8 aa    -0.322794        -1.02393        -1.94819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37036734     iterations=    12 aa    -0.887212        0.440151        -2.21933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49149376     iterations=    17 aa     -2.63470       -0.227485       -0.628307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55614085     iterations=    18 aa     -1.02340       -0.138173         1.42038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95223833     iterations=    10 aa    -0.251134        0.421694        0.110902    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29265960     iterations=    13 aa     0.927271E-01   -0.264305        0.368450E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44049687     iterations=    13 aa    -0.828848        -1.97115        0.380967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10010809     iterations=     8 aa     -2.48140        -1.40132        -1.32781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50481467     iterations=    17 aa     0.870587        -2.99845        -1.81999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85968869     iterations=    10 aa      1.93377        0.762594E-01   -0.386889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44049687     iterations=    12 aa     0.719000        0.733890       -0.101349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10010809     iterations=     7 aa    -0.433439        -2.33907       -0.714102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21340437     iterations=     5 aa      1.38153       -0.702065       -0.630695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39111185     iterations=    17 aa    -0.331548         1.16678        -1.50271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00803906     iterations=     6 aa      1.59488        0.267238        -2.21058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21083493     iterations=     7 aa    -0.283259         1.40837        -2.10249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06915638     iterations=     8 aa      2.48172         1.26077       -0.125149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29265960     iterations=     9 aa    -0.934453         2.70465        0.556065E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77854104     iterations=    12 aa     0.816790       -0.408314        0.661369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44049687     iterations=    10 aa     -1.72518        -1.24316       -0.269729    
guidesymopt> BEST orientation guidesym value     -20.77854104     for aa    -0.3227936475        -1.023931868        -1.948189462     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5493337     RMS=    0.7051340900E-02
guidesymcheck> mean and sd:         0.4592267167        0.3427890355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4833411214        0.4016932066 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6969765896        2.8445405381       -3.6735944409
      33        1.7246148476        1.9082256639       -3.4925967828
guidesymcheck> suggest replacing atom       33 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17911 E=     -120.3845040053 steps=   59 RMS= 0.65513E-02                               t=     1098.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17912 E=     -119.9146557376 steps=  100 RMS= 0.64649E-02                               t=     1098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17913 E=    -118.698519509581     steps=   80 RMS= 0.73129E-02 Markov E=    -120.549333717864     t=     1098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17914 E=    -119.786866524481     steps=   61 RMS= 0.69496E-02 Markov E=    -120.549333717864     t=     1099.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17915 E=    -119.662976507648     steps=  103 RMS= 0.66395E-02 Markov E=    -120.549333717864     t=     1099.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17916 E=    -119.724030445485     steps=   83 RMS= 0.60306E-02 Markov E=    -120.549333717864     t=     1099.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17917 E=    -119.063557285908     steps=   87 RMS= 0.65614E-02 Markov E=    -120.549333717864     t=     1099.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17918 E=    -119.922472520327     steps=  107 RMS= 0.52096E-02 Markov E=    -120.549333717864     t=     1099.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17919 E=    -119.332293809255     steps=   94 RMS= 0.55032E-02 Markov E=    -120.549333717864     t=     1099.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17920 E=    -119.566369518971     steps=  100 RMS= 0.65851E-02 Markov E=    -120.549333717864     t=     1099.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17921 E=    -120.376532982689     steps=  101 RMS= 0.67968E-02 Markov E=    -120.549333717864     t=     1099.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17922 E=    -120.549009848566     steps=   49 RMS= 0.74369E-02 Markov E=    -120.549333717864     t=     1099.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17923 E=    -120.383391959362     steps=   67 RMS= 0.75542E-02 Markov E=    -120.549009848566     t=     1099.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17924 E=    -119.413946760937     steps=  151 RMS= 0.79491E-02 Markov E=    -120.549009848566     t=     1099.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17925 E=    -119.385299704998     steps=  133 RMS= 0.74989E-02 Markov E=    -120.549009848566     t=     1099.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17926 E=    -119.899155089694     steps=   79 RMS= 0.49782E-02 Markov E=    -120.549009848566     t=     1099.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17927 E=    -120.170835997644     steps=   74 RMS= 0.72463E-02 Markov E=    -120.549009848566     t=     1099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17928 E=    -119.912931671180     steps=   82 RMS= 0.76456E-02 Markov E=    -120.549009848566     t=     1099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17929 E=    -120.549003675187     steps=   56 RMS= 0.62087E-02 Markov E=    -120.549009848566     t=     1099.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17930 E=    -120.076293803842     steps=  165 RMS= 0.79900E-02 Markov E=    -120.549003675187     t=     1099.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17931 E=    -119.531031900186     steps=  146 RMS= 0.76685E-02 Markov E=    -120.549003675187     t=     1100.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17932 E=    -119.487097087326     steps=   82 RMS= 0.63298E-02 Markov E=    -120.549003675187     t=     1100.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17933 E=    -119.642519173541     steps=  142 RMS= 0.54407E-02 Markov E=    -120.549003675187     t=     1100.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17934 E=    -120.549586859326     steps=   76 RMS= 0.48726E-02 Markov E=    -120.549003675187     t=     1100.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17935 E=    -119.566822205650     steps=   70 RMS= 0.77950E-02 Markov E=    -120.549586859326     t=     1100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17936 E=    -119.812979211347     steps=   67 RMS= 0.65256E-02 Markov E=    -120.549586859326     t=     1100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17937 E=    -119.400978572341     steps=  131 RMS= 0.73740E-02 Markov E=    -120.549586859326     t=     1100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17938 E=    -120.549808472893     steps=   59 RMS= 0.59370E-02 Markov E=    -120.549586859326     t=     1100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17939 E=    -119.335758654758     steps=   84 RMS= 0.78679E-02 Markov E=    -120.549808472893     t=     1100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17940 E=    -120.081572203665     steps=  105 RMS= 0.71005E-02 Markov E=    -120.549808472893     t=     1100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17941 E=    -119.935464540215     steps=   55 RMS= 0.78394E-02 Markov E=    -120.549808472893     t=     1100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17942 E=    -120.406550292535     steps=  117 RMS= 0.50314E-02 Markov E=    -120.549808472893     t=     1100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17943 E=    -120.549845906025     steps=   51 RMS= 0.48756E-02 Markov E=    -120.549808472893     t=     1100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17944 E=    -120.549896024787     steps=   68 RMS= 0.47584E-02 Markov E=    -120.549845906025     t=     1100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17945 E=    -119.215224639385     steps=   78 RMS= 0.67638E-02 Markov E=    -120.549896024787     t=     1100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17946 E=    -120.467491229199     steps=   87 RMS= 0.68635E-02 Markov E=    -120.549896024787     t=     1100.7
guidesymopt> initial guidesym value for identity orientation=    -20.01043216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65404935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28869581     iterations=     9 aa    -0.207099        -2.20817        -2.31638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40207501     iterations=    13 aa    -0.154819        -2.25730         1.36217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39856573     iterations=    14 aa     0.735907        0.894438        0.511195E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61192542     iterations=    13 aa      2.39379       -0.461930E-01   -0.713082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39856573     iterations=     7 aa     0.873973        0.764710       -0.238441    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65404935     iterations=    11 aa     0.167898       -0.895928       -0.903191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21740734     iterations=     9 aa    -0.663891        0.773021        0.620018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46014439     iterations=    11 aa     0.215357       -0.212671        0.662121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46014439     iterations=     8 aa    -0.189189       -0.300634        -2.02216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23563427     iterations=    12 aa    -0.470254         2.35049        -1.92608    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65404935     iterations=    12 aa     -1.94315         1.21088        0.362871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04757471     iterations=     6 aa     0.446713        0.419092        -2.47482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22113133     iterations=    17 aa     -1.41323       -0.484327        -1.80475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61192542     iterations=    32 aa     0.977855         2.11161        0.461708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61192542     iterations=    17 aa    -0.517600       -0.695236        0.453481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32121106     iterations=     8 aa     -1.17222        0.447246        0.986867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36712084     iterations=    11 aa     0.526323        0.301923       -0.822538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37428942     iterations=     9 aa      2.06974        -1.00420        -1.44097    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65404935     iterations=    19 aa      1.05406        0.243528         2.08166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36712084     iterations=     8 aa     -2.48161       -0.849085       -0.459195    
guidesymopt> BEST orientation guidesym value     -20.65404935     for aa     0.1678977748       -0.8959283800       -0.9031914066     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4674912     RMS=    0.6863484840E-02
guidesymcheck> mean and sd:         0.4816630562        0.3631672021 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5043227793        0.4093287099 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.7542453424        2.6452890161       -3.4453563466
      51        2.0436737834        3.1686544042       -3.7467178367
guidesymcheck> suggest replacing atom       51 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17947 E=     -120.2473677074 steps=   89 RMS= 0.78607E-02                               t=     1100.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17948 E=     -120.5915161824 steps=  149 RMS= 0.51818E-02                               t=     1100.9
guidesymcheck> new minimum improves the energy from     -120.4674912     to     -120.5915162    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17949 E=    -120.052815671749     steps=   71 RMS= 0.79249E-02 Markov E=    -120.591516182411     t=     1100.9
guidesymopt> initial guidesym value for identity orientation=    -19.87568277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63070824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07311619     iterations=    17 aa      1.62405         1.55367       -0.925106    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49476949     iterations=    10 aa    -0.940842E-01   -0.318898        -1.38668    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63070824     iterations=    12 aa     0.734483       -0.539639        0.462861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33470598     iterations=     7 aa     0.115092       -0.986632         1.88041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10833037     iterations=    10 aa      2.20537        0.397062        -1.53547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99181363     iterations=    11 aa      2.54339         1.35682        0.276955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49476949     iterations=    20 aa    -0.211115       -0.299988        -2.03240    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63070824     iterations=    13 aa     0.965335E-01   -0.948456        -1.08958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37383475     iterations=    14 aa    -0.876027        -2.47111        -1.24662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49476949     iterations=    11 aa     0.434850        0.166835         3.01498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48641034     iterations=     8 aa     -1.12440       -0.205266         1.16257    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63070824     iterations=    14 aa      1.08877        0.584103         2.50057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01201631     iterations=     7 aa     0.687541         1.49186        0.116380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99181363     iterations=     7 aa    -0.260390       -0.250408         1.85275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48641034     iterations=    10 aa     -1.04507        0.267466        0.391016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10833037     iterations=    18 aa     -1.30205         1.59422         1.15541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47761016     iterations=    10 aa    -0.977602        -1.85251        0.898257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99181363     iterations=    10 aa      2.44074         1.55787        0.305337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48641034     iterations=    10 aa    -0.746274        0.796444       -0.631802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40079285     iterations=    14 aa     0.587289        0.220945        -1.11827    
guidesymopt> BEST orientation guidesym value     -20.63070824     for aa     0.9653352083E-01   -0.9484560167        -1.089583540     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5915162     RMS=    0.7924905933E-02
guidesymcheck> mean and sd:         0.4797479926        0.3410693443 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5225703186        0.4261280346 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.9198432088        2.7428758978       -3.3969000607
      51        1.9844059503        3.0842151791       -3.7281315893
guidesymcheck> suggest replacing atom       51 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17950 E=     -119.8070748858 steps=   83 RMS= 0.73037E-02                               t=     1101.0
guidesymcheck> suggest replacing atom        2 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17951 E=     -119.6089042919 steps=   64 RMS= 0.79448E-02                               t=     1101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17952 E=    -119.731748124727     steps=   71 RMS= 0.58838E-02 Markov E=    -120.591516182411     t=     1101.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17953 E=    -119.855788437372     steps=  113 RMS= 0.75140E-02 Markov E=    -120.591516182411     t=     1101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17954 E=    -118.931252126128     steps=  134 RMS= 0.77471E-02 Markov E=    -120.591516182411     t=     1101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17955 E=    -120.580728419561     steps=   66 RMS= 0.62347E-02 Markov E=    -120.591516182411     t=     1101.2
guidesymopt> initial guidesym value for identity orientation=    -19.98305001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75557074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56000018     iterations=    11 aa    -0.205969E-01   -0.303894       -0.933491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28924811     iterations=    15 aa    -0.714846       -0.841875        0.245885    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95168448     iterations=    10 aa     0.393747        -2.13640        0.428513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15361206     iterations=    13 aa     -1.45186         1.47675         1.52162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56000018     iterations=    24 aa    -0.999978        0.543755        -4.78230    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47803354     iterations=    11 aa    -0.146531E-02   -0.801446         1.85740    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75557074     iterations=    11 aa     -2.45165       -0.887173         1.16294    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75557074     iterations=    10 aa     -2.45732       -0.167637        0.948850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15361206     iterations=     9 aa      1.64998        0.924565        -1.03108    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75557074     iterations=    27 aa     -1.81986        -2.43610         1.39727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33763628     iterations=     7 aa    -0.740711         2.28178        -1.03919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47803354     iterations=    15 aa      1.79861        -2.29655        -1.03756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42832921     iterations=     7 aa     0.548999        0.276487       -0.910265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21829193     iterations=    10 aa    -0.878489         1.59449        -1.57223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40447469     iterations=     8 aa     0.982815        0.439666       -0.649246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06708882     iterations=     8 aa     0.712243         2.62928        0.253245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24770084     iterations=    10 aa     -1.43013       -0.803237         2.40486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11287907     iterations=     8 aa      2.37326        -1.55185       -0.168716    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47803354     iterations=    13 aa     0.673295E-01   -0.822414         2.01447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44424673     iterations=    13 aa     0.462292        -2.29181        -1.33802    
guidesymopt> BEST orientation guidesym value     -20.75557074     for aa     0.7094357756       -0.5400101623        0.4338721691     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5807284     RMS=    0.6234738808E-02
guidesymcheck> mean and sd:         0.4613105673        0.3285621226 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4741436633        0.3581168800 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5851835555        2.7009094752       -3.0116408957
       2        1.7213061340        2.6796914188       -3.3322759674
guidesymcheck> suggest replacing atom        2 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17956 E=     -119.0523899889 steps=  122 RMS= 0.74138E-02                               t=     1101.3
guidesymcheck> suggest replacing atom       44 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17957 E=     -119.7621516306 steps=   43 RMS= 0.68058E-02                               t=     1101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17958 E=    -119.654830301669     steps=   75 RMS= 0.76584E-02 Markov E=    -120.580728419561     t=     1101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17959 E=    -119.309660953541     steps=   86 RMS= 0.64458E-02 Markov E=    -120.580728419561     t=     1101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17960 E=    -119.086951168396     steps=  100 RMS= 0.55920E-02 Markov E=    -120.580728419561     t=     1101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17961 E=    -119.897166869859     steps=   66 RMS= 0.71831E-02 Markov E=    -120.580728419561     t=     1101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17962 E=    -120.076129567712     steps=   94 RMS= 0.66304E-02 Markov E=    -120.580728419561     t=     1101.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17963 E=    -119.462962500393     steps=  103 RMS= 0.63297E-02 Markov E=    -120.580728419561     t=     1101.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17964 E=    -120.580548091226     steps=   78 RMS= 0.77370E-02 Markov E=    -120.580728419561     t=     1101.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17965 E=    -120.443599354469     steps=  102 RMS= 0.75290E-02 Markov E=    -120.580548091226     t=     1101.8
guidesymopt> initial guidesym value for identity orientation=    -19.85151612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61281937    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61281937     iterations=     9 aa    -0.403808         2.20540       -0.789396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44719721     iterations=    14 aa     0.403706        0.432792       -0.806643E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01753425     iterations=    13 aa    -0.709002         1.11484         1.25420    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73541122     iterations=    11 aa    -0.445661        0.911811       -0.962719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16255337     iterations=     9 aa      2.11480       -0.959425        -1.36960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16380498     iterations=    11 aa    -0.284311        -1.25962        0.155300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16380498     iterations=    12 aa      1.45770         1.25249       -0.753591    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73541122     iterations=    12 aa      2.26316        0.555113        0.909880    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73541122     iterations=    24 aa     0.973950        -2.00975       -0.594546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26310379     iterations=    18 aa     -2.10345       -0.538799       -0.576815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61281937     iterations=    12 aa     -2.24258        0.162433E-01    0.791277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61281937     iterations=    12 aa      1.43034         2.22613        -1.45095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44719721     iterations=    13 aa    -0.343725        -2.58936        0.434373    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73541122     iterations=    15 aa      2.07797       -0.680963        0.313282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44319714     iterations=    12 aa     -1.04606       -0.852098         1.67036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25368195     iterations=    19 aa    -0.247675         1.69344       -0.321691E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73541122     iterations=     8 aa    -0.529518        0.847472       -0.773102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26305736     iterations=     5 aa     -1.83478         1.97673        -1.25306    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73541122     iterations=    14 aa     0.371162        -2.29543       -0.897333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44719721     iterations=    13 aa      1.11855        -2.55050        0.764914    
guidesymopt> BEST orientation guidesym value     -20.73541122     for aa     0.9739495149        -2.009746628       -0.5945463748     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4435994     RMS=    0.7529017309E-02
guidesymcheck> mean and sd:         0.4766285577        0.3671945263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7815048700        1.7815048700       -3.4505559709
guidesymcheck> mean and sd:         0.4650328968        0.3471346354 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17966 E=    -119.665536197385     steps=  109 RMS= 0.72001E-02 Markov E=    -120.443599354469     t=     1101.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17967 E=    -119.107886054618     steps=  134 RMS= 0.70282E-02 Markov E=    -120.443599354469     t=     1101.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17968 E=    -120.832670385950     steps=  104 RMS= 0.78736E-02 Markov E=    -120.443599354469     t=     1102.0
guidesymopt> initial guidesym value for identity orientation=    -19.69248457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68622767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17249133     iterations=    11 aa     0.904276         1.39486       -0.841481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10668577     iterations=    11 aa     0.229909        -1.41288       -0.786335E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68622767     iterations=     7 aa    -0.147994         1.03979        -1.49810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07941345     iterations=    12 aa     -1.88379        -1.65380        -1.14036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01709065     iterations=    13 aa    -0.496019        -1.15900        0.645772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97514016     iterations=     7 aa     -1.15704         1.98660        -1.73079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86728409     iterations=     9 aa      1.45163        -1.73461        -1.34298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98949474     iterations=    13 aa    -0.637408E-01   -0.594105        -2.92070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08811562     iterations=     8 aa    -0.426799       -0.574399        -2.67632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88430767     iterations=    10 aa      2.78319        0.625455       -0.244729    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68622767     iterations=    12 aa    -0.114053         1.05370        -1.55861    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68622767     iterations=     8 aa      2.30448        0.358683        0.827198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98949474     iterations=     9 aa     -2.37025         1.40819       -0.191353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03877975     iterations=    11 aa    -0.622321        -1.21083       -0.595688    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68622767     iterations=     8 aa      1.65444         2.23128         1.41844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99995482     iterations=     7 aa    -0.419306        -2.64342       -0.392521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89280412     iterations=    10 aa     0.862230        -1.29826        0.166058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28818873     iterations=    10 aa     0.725397        -2.25965         1.21027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28818873     iterations=    16 aa     -1.95450       -0.842950       -0.474297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98949474     iterations=     9 aa     -2.50359         1.13168       -0.130876    
guidesymopt> BEST orientation guidesym value     -20.68622767     for aa      1.654441227         2.231279318         1.418441149     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8326704     RMS=    0.7873587522E-02
guidesymcheck> mean and sd:         0.4835020628        0.3978305133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4907136443        0.4520385946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.4744151809        2.8329019061       -3.6558679500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17969 E=    -120.880543458882     steps=   57 RMS= 0.64776E-02 Markov E=    -120.832670385950     t=     1102.1
guidesymopt> initial guidesym value for identity orientation=    -19.70496070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64599614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06559107     iterations=    17 aa      1.97667        -1.58225        0.127772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44880635     iterations=    13 aa    -0.721928       -0.379430       -0.655011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86931984     iterations=    15 aa     -1.18899         1.08445        0.537277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44880635     iterations=    22 aa    -0.359059E-01   -0.865058         1.31747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23387494     iterations=    12 aa      1.20967        -1.54837        -1.26745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04984755     iterations=     8 aa    -0.965274        -2.52905       -0.522110    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64599614     iterations=    10 aa      2.18906       -0.449208        0.461404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04984755     iterations=     9 aa     0.659611        0.402092        -2.76466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44880635     iterations=    15 aa     -1.21502         2.37385         1.05635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25695537     iterations=    11 aa     -1.89231        -1.26837       -0.532768E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13582420     iterations=     8 aa     0.107644       -0.515647        -1.03444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34814538     iterations=    12 aa    -0.878698         1.13147         2.54761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15853394     iterations=     6 aa     0.941708       -0.547117       -0.378836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00915260     iterations=    11 aa     -2.05294        -2.02547        0.473850    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64599614     iterations=    16 aa    -0.286423        -2.44689        -1.10549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34814538     iterations=    16 aa     0.379778        0.973736        0.752320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86931984     iterations=     9 aa     0.123305         1.64839       -0.868612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69379363     iterations=     8 aa    -0.992431        0.552278         2.16068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34814538     iterations=    11 aa     -1.69694         2.33301        -1.58978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44880635     iterations=     7 aa    -0.880793       -0.481112E-01    -1.46096    
guidesymopt> BEST orientation guidesym value     -20.64599614     for aa     0.7504449370         1.173330535        -2.718812230     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8805435     RMS=    0.6477641973E-02
guidesymcheck> mean and sd:         0.4989326897        0.4495526674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.4708420524        2.4708420524       -3.6211126183
guidesymcheck> mean and sd:         0.4894330664        0.3887085181 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17970 E=    -119.877056814233     steps=   94 RMS= 0.72257E-02 Markov E=    -120.880543458882     t=     1102.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17971 E=    -119.684039661570     steps=  137 RMS= 0.56291E-02 Markov E=    -120.880543458882     t=     1102.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17972 E=    -119.568494147652     steps=   66 RMS= 0.58369E-02 Markov E=    -120.880543458882     t=     1102.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17973 E=    -120.651768340095     steps=   73 RMS= 0.73231E-02 Markov E=    -120.880543458882     t=     1102.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17974 E=    -119.850444812394     steps=  127 RMS= 0.76115E-02 Markov E=    -120.880543458882     t=     1102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17975 E=    -120.879875728963     steps=   56 RMS= 0.69317E-02 Markov E=    -120.880543458882     t=     1102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17976 E=    -120.879904599449     steps=   84 RMS= 0.77387E-02 Markov E=    -120.879875728963     t=     1102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17977 E=    -121.690942884711     steps=   72 RMS= 0.77970E-02 Markov E=    -120.879904599449     t=     1102.5
guidesymopt> initial guidesym value for identity orientation=    -19.74127929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42737881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00985301     iterations=    11 aa     -1.42681       -0.141366        0.217503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29523779     iterations=     7 aa    -0.380611        -2.52446        -1.45937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47894206     iterations=    15 aa    -0.417042        0.897351        -1.01738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24427622     iterations=    18 aa     0.693572        0.757579        0.195874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22492620     iterations=    12 aa     -2.63416       -0.606688E-01   -0.720172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99439422     iterations=     6 aa    -0.647065         2.27166        -1.97304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92614332     iterations=     8 aa     0.441870        -1.42330         1.85087    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24038255     iterations=    13 aa    -0.778685        -2.09498        0.379537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08299280     iterations=    10 aa      1.96434        0.619592        -1.68603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29523779     iterations=     7 aa    -0.606157        -1.41168         2.62977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12342723     iterations=    14 aa     -1.99109       -0.891533        0.854052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23485735     iterations=    15 aa     -1.85393        -1.88605        -1.15179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96438021     iterations=    11 aa    -0.265726       -0.984588E-01   -0.780132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42737881     iterations=    13 aa    -0.997332        0.435692        -2.40318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99439422     iterations=     7 aa     0.177747         1.73932         1.97801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42737881     iterations=    12 aa     -1.28312         2.30558         1.06970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38870878     iterations=    14 aa    -0.167346        -1.18902        -2.22086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84540287     iterations=     7 aa      1.33311       -0.878118        0.732542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35740797     iterations=     8 aa     -1.95913        0.835049        0.392126    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47894206     iterations=    19 aa     -1.01142       -0.108710         1.27128    
guidesymopt> BEST orientation guidesym value     -20.47894206     for aa     -1.011415192       -0.1087101125         1.271280595     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6909429     RMS=    0.7797027309E-02
guidesymcheck> mean and sd:         0.5272344665        0.4937839086 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.0490061365        2.0490061365       -3.0117989565
       4        2.8533412166        2.8533412166       -3.9231727226
guidesymcheck> suggest replacing atom        4 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17978 E=     -121.0145467808 steps=   65 RMS= 0.70983E-02                               t=     1102.6
guidesymcheck> suggest replacing atom       28 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      17979 E=     -121.6916792990 steps=   43 RMS= 0.56657E-02                               t=     1102.6
guidesymcheck> mean and sd:         0.4925046579        0.3656493551 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17980 E=    -119.848939641722     steps=  102 RMS= 0.74556E-02 Markov E=    -121.690942884711     t=     1102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17981 E=    -120.998101243677     steps=   74 RMS= 0.74143E-02 Markov E=    -121.690942884711     t=     1102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17982 E=    -121.111309745871     steps=   82 RMS= 0.50233E-02 Markov E=    -121.690942884711     t=     1102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17983 E=    -120.824015228758     steps=  137 RMS= 0.76984E-02 Markov E=    -121.690942884711     t=     1102.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17984 E=    -120.375604272399     steps=  125 RMS= 0.55319E-02 Markov E=    -121.690942884711     t=     1102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17985 E=    -121.451315277133     steps=   53 RMS= 0.60364E-02 Markov E=    -121.690942884711     t=     1102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17986 E=    -121.691345500671     steps=   59 RMS= 0.71143E-02 Markov E=    -121.690942884711     t=     1103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17987 E=    -121.245709398749     steps=   87 RMS= 0.62872E-02 Markov E=    -121.691345500671     t=     1103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17988 E=    -121.691118477931     steps=   67 RMS= 0.76333E-02 Markov E=    -121.691345500671     t=     1103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17989 E=    -120.774764726105     steps=  130 RMS= 0.70341E-02 Markov E=    -121.691118477931     t=     1103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17990 E=    -120.550913102640     steps=   58 RMS= 0.78328E-02 Markov E=    -121.691118477931     t=     1103.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17991 E=    -119.946494981104     steps=  105 RMS= 0.63205E-02 Markov E=    -121.691118477931     t=     1103.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17992 E=    -120.897601537468     steps=  101 RMS= 0.68575E-02 Markov E=    -121.691118477931     t=     1103.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17993 E=    -119.220748785400     steps=   93 RMS= 0.60718E-02 Markov E=    -121.691118477931     t=     1103.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17994 E=    -120.114902836206     steps=   80 RMS= 0.71143E-02 Markov E=    -121.691118477931     t=     1103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17995 E=    -121.691134269928     steps=   64 RMS= 0.70156E-02 Markov E=    -121.691118477931     t=     1103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17996 E=    -119.806868052231     steps=  141 RMS= 0.67923E-02 Markov E=    -121.691134269928     t=     1103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17997 E=    -121.356989818038     steps=   82 RMS= 0.53954E-02 Markov E=    -121.691134269928     t=     1103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17998 E=    -121.135843966666     steps=   66 RMS= 0.71973E-02 Markov E=    -121.691134269928     t=     1103.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      17999 E=    -121.173626843552     steps=   58 RMS= 0.58508E-02 Markov E=    -121.691134269928     t=     1103.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18000 E=    -120.062737606693     steps=   97 RMS= 0.65963E-02 Markov E=    -121.691134269928     t=     1103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18001 E=    -121.691242915956     steps=   83 RMS= 0.72450E-02 Markov E=    -121.691134269928     t=     1103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18002 E=    -120.628106254866     steps=   69 RMS= 0.68841E-02 Markov E=    -121.691242915956     t=     1103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18003 E=    -121.690681615316     steps=   86 RMS= 0.68046E-02 Markov E=    -121.691242915956     t=     1103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18004 E=    -121.292467284182     steps=   52 RMS= 0.76068E-02 Markov E=    -121.690681615316     t=     1103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18005 E=    -119.445552668726     steps=  133 RMS= 0.74745E-02 Markov E=    -121.690681615316     t=     1103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18006 E=    -121.691366171475     steps=   46 RMS= 0.67664E-02 Markov E=    -121.690681615316     t=     1103.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18007 E=    -119.097497554427     steps=  114 RMS= 0.77008E-02 Markov E=    -121.691366171475     t=     1104.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18008 E=    -120.836080480161     steps=   78 RMS= 0.70813E-02 Markov E=    -121.691366171475     t=     1104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18009 E=    -121.100693771612     steps=  100 RMS= 0.61209E-02 Markov E=    -121.691366171475     t=     1104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18010 E=    -121.690589736710     steps=   60 RMS= 0.79672E-02 Markov E=    -121.691366171475     t=     1104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18011 E=    -120.433020691966     steps=   96 RMS= 0.77608E-02 Markov E=    -121.690589736710     t=     1104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18012 E=    -121.691610140275     steps=   68 RMS= 0.47543E-02 Markov E=    -121.690589736710     t=     1104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18013 E=    -119.282746423651     steps=  121 RMS= 0.73017E-02 Markov E=    -121.691610140275     t=     1104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18014 E=    -121.450783493904     steps=   69 RMS= 0.60381E-02 Markov E=    -121.691610140275     t=     1104.4
guidesymopt> initial guidesym value for identity orientation=    -20.04928119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66412131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54476129     iterations=     5 aa      1.29502         2.48571        -1.34922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54542376     iterations=    12 aa     0.675882         2.08482        0.635172    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66412131     iterations=    20 aa      2.31422        0.595566       -0.783647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44347705     iterations=    14 aa     0.399179        -1.39393       -0.429114E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39201620     iterations=    13 aa      1.31334        0.241412E-01   -0.280425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37577911     iterations=     9 aa      2.75291        -1.43369        0.455334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37577911     iterations=    11 aa    -0.547958E-03    0.302129        0.926062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30885265     iterations=     8 aa     -1.56873       -0.514917        0.622198    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66412131     iterations=    30 aa      1.14735         1.94460        0.214078E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46866922     iterations=    12 aa    -0.444489        0.800217        -1.04649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37577911     iterations=    10 aa     0.791415E-02    0.300737        0.870248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54476129     iterations=     6 aa     0.583037       -0.707729       -0.680874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56846247     iterations=    12 aa     -1.00294         1.99009       -0.383755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45331968     iterations=    10 aa     -1.72209       -0.942456        0.514760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52680726     iterations=     8 aa     0.849144        -1.90150       -0.708308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48574604     iterations=     6 aa      1.95126        0.134216       -0.810934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45331968     iterations=    11 aa    -0.330004        -2.34696         1.59231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48836448     iterations=    17 aa     -1.71010        -2.00442        -1.56525    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66412131     iterations=    16 aa      1.65729         1.55582       -0.280514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43512355     iterations=    11 aa     0.655768         1.80595       -0.498957    
guidesymopt> BEST orientation guidesym value     -20.66412131     for aa      1.147347599         1.944602498        0.2140784144E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4507835     RMS=    0.6038081016E-02
guidesymcheck> mean and sd:         0.5373993287        0.4352150516 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        2.0628809215        2.0628809215       -3.7813048856
      63        2.2961349950        2.2961349950       -3.8303807161
guidesymcheck> suggest replacing atom       63 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18015 E=     -119.8232021936 steps=   84 RMS= 0.67349E-02                               t=     1104.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18016 E=     -120.3678670281 steps=   60 RMS= 0.60146E-02                               t=     1104.5
guidesymcheck> mean and sd:         0.5432488968        0.4068997875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9136957478        2.2051594298       -3.6235679154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18017 E=    -120.021062413501     steps=  147 RMS= 0.65749E-02 Markov E=    -121.450783493904     t=     1104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18018 E=    -120.783745918351     steps=  109 RMS= 0.70586E-02 Markov E=    -121.450783493904     t=     1104.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18019 E=    -121.451090129786     steps=   61 RMS= 0.77577E-02 Markov E=    -121.450783493904     t=     1104.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18020 E=    -121.445611184364     steps=  104 RMS= 0.63505E-02 Markov E=    -121.451090129786     t=     1104.8
guidesymopt> initial guidesym value for identity orientation=    -19.86480862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54282919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49447367     iterations=    16 aa     -2.30003       -0.225793        0.644467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08956674     iterations=     8 aa     -1.05601       -0.367041        -2.16836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26340101     iterations=    17 aa    -0.635441        0.378408        -2.55219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15513240     iterations=    14 aa      1.20845         1.21060         1.32092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28255120     iterations=     9 aa      2.20724        0.750616        -2.07488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38384354     iterations=    11 aa    -0.847408         1.09850         2.00152    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37394955     iterations=    25 aa     -2.37993        -1.76916        -1.85306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38384354     iterations=     9 aa     0.419150         1.04946        0.199996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15233208     iterations=    29 aa     -1.22790        -1.10382         2.97987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38384354     iterations=    13 aa    -0.473441        -1.97285        0.325705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38384354     iterations=     7 aa     0.662936        0.916335       -0.239165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45551565     iterations=    20 aa     -1.01007        0.133916        0.769761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46362644     iterations=     8 aa     0.666459        -1.33876        -2.04871    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93965503     iterations=     8 aa      1.16433        -1.43801         2.05580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49447367     iterations=    15 aa     -1.74072         1.40252       -0.187816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26932642     iterations=    16 aa     -1.39216        0.404450        -1.74591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38384354     iterations=     8 aa    -0.972358        -1.76340       -0.149936E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46362644     iterations=     7 aa     0.873168        -1.07652        -1.69347    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54282919     iterations=    15 aa      2.44156        -1.41031        -1.33805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38384354     iterations=    14 aa     -2.13280       -0.487755        -1.04307    
guidesymopt> BEST orientation guidesym value     -20.54282919     for aa      2.441562952        -1.410313912        -1.338050778     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4456112     RMS=    0.6350494840E-02
guidesymcheck> mean and sd:         0.5533442569        0.4341674428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.1752507005        2.1752507005       -3.4971184662
guidesymcheck> mean and sd:         0.5688796558        0.5007954336 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        2.1487558213        3.4348493992       -3.7690396825
      48        2.5809959384        2.8965907591       -3.1589098213
guidesymcheck> suggest replacing atom       48 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18021 E=     -121.6914764581 steps=   72 RMS= 0.48422E-02                               t=     1104.9
guidesymcheck> suggest replacing atom        4 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18022 E=     -120.8726940337 steps=   74 RMS= 0.62428E-02                               t=     1104.9
guidesymcheck> new minimum improves the energy from     -121.4456112     to     -121.6914765    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18023 E=    -121.691028511000     steps=   75 RMS= 0.74138E-02 Markov E=    -121.691476458103     t=     1104.9
guidesymopt> initial guidesym value for identity orientation=    -19.96055575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56226809    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39741276     iterations=    13 aa    -0.713195        -2.31294        -1.48794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23379213     iterations=     7 aa     0.882339         1.73460       -0.667279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23253256     iterations=    12 aa     -2.05081        -1.94655       -0.169622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39741276     iterations=    13 aa      1.86872         1.50399         1.46055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99585810     iterations=     8 aa      2.66290        0.421068        -1.25296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00966296     iterations=     9 aa      1.16833        -1.78054        0.349852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39741276     iterations=     8 aa     -1.45079        -2.21290        -1.69324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99585810     iterations=     8 aa     -2.38331         1.02084         1.14864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00966296     iterations=    12 aa     -1.16993        -1.94658       -0.948605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42100380     iterations=    15 aa    -0.825579        0.988360       -0.898305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39959480     iterations=     9 aa      1.58766        -1.48459       -0.176471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41832975     iterations=    13 aa    -0.119131         1.17694         1.10313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39741276     iterations=    15 aa      2.07856        0.751314         1.13142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39741276     iterations=     7 aa      2.03381        0.995189         1.24622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41832975     iterations=     9 aa     0.940854        0.658803       -0.785215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39741276     iterations=     9 aa     0.690169         1.42677        -2.45596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23253256     iterations=     7 aa    -0.129112        0.345938         1.58715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36878250     iterations=     9 aa     0.860597         1.00852         1.32190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21328535     iterations=    15 aa      1.14430        0.816513       -0.191182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41832975     iterations=     7 aa     -1.16362        -1.66155       -0.115373    
guidesymopt> BEST orientation guidesym value     -20.56226809     for aa      1.120181152         1.952648437        0.5550937801E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.6910285     RMS=    0.7413809764E-02
guidesymcheck> mean and sd:         0.5472604661        0.4315485576 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.0297833378        2.0297833378       -3.7822704793
       2        2.0689336819        2.0689336819       -3.7780025016
guidesymcheck> suggest replacing atom        2 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18024 E=     -120.5181514337 steps=   48 RMS= 0.67271E-02                               t=     1105.0
guidesymcheck> suggest replacing atom       63 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18025 E=     -119.7930974941 steps=  102 RMS= 0.77656E-02                               t=     1105.1
guidesymcheck> mean and sd:         0.5502009404        0.4320966486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9718310401        2.2641214328       -3.6231315566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18026 E=    -119.851950626308     steps=   66 RMS= 0.72115E-02 Markov E=    -121.691028511000     t=     1105.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18027 E=    -121.691106988468     steps=   54 RMS= 0.62651E-02 Markov E=    -121.691028511000     t=     1105.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18028 E=    -119.153395849768     steps=   70 RMS= 0.76436E-02 Markov E=    -121.691106988468     t=     1105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18029 E=    -120.920328297023     steps=   84 RMS= 0.78216E-02 Markov E=    -121.691106988468     t=     1105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18030 E=    -121.223412515415     steps=   56 RMS= 0.51443E-02 Markov E=    -121.691106988468     t=     1105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18031 E=    -121.691248984363     steps=   49 RMS= 0.68647E-02 Markov E=    -121.691106988468     t=     1105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18032 E=    -121.009264636272     steps=   62 RMS= 0.54662E-02 Markov E=    -121.691248984363     t=     1105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18033 E=    -121.187028883630     steps=   63 RMS= 0.65172E-02 Markov E=    -121.691248984363     t=     1105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18034 E=    -121.691850224804     steps=   85 RMS= 0.43316E-02 Markov E=    -121.691248984363     t=     1105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18035 E=    -121.691031935466     steps=   61 RMS= 0.75246E-02 Markov E=    -121.691850224804     t=     1105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18036 E=    -121.691081015364     steps=   60 RMS= 0.78627E-02 Markov E=    -121.691031935466     t=     1105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18037 E=    -120.761162940669     steps=   66 RMS= 0.70181E-02 Markov E=    -121.691081015364     t=     1105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18038 E=    -121.002950517147     steps=   77 RMS= 0.64371E-02 Markov E=    -121.691081015364     t=     1105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18039 E=    -121.691338837112     steps=   67 RMS= 0.69460E-02 Markov E=    -121.691081015364     t=     1105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18040 E=    -119.191792484634     steps=  101 RMS= 0.75979E-02 Markov E=    -121.691338837112     t=     1105.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18041 E=    -121.263583318286     steps=   95 RMS= 0.65039E-02 Markov E=    -121.691338837112     t=     1105.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18042 E=    -119.299306778306     steps=  109 RMS= 0.66028E-02 Markov E=    -121.691338837112     t=     1105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18043 E=    -119.080880465810     steps=  178 RMS= 0.72144E-02 Markov E=    -121.691338837112     t=     1105.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18044 E=    -119.721578987055     steps=   72 RMS= 0.64562E-02 Markov E=    -121.691338837112     t=     1105.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18045 E=    -120.085185407971     steps=   80 RMS= 0.75604E-02 Markov E=    -121.691338837112     t=     1106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18046 E=    -120.324964802373     steps=  102 RMS= 0.72200E-02 Markov E=    -121.691338837112     t=     1106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18047 E=    -120.729718210859     steps=   64 RMS= 0.78722E-02 Markov E=    -121.691338837112     t=     1106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18048 E=    -119.444797552369     steps=  148 RMS= 0.53256E-02 Markov E=    -121.691338837112     t=     1106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18049 E=    -121.691524142866     steps=   60 RMS= 0.64810E-02 Markov E=    -121.691338837112     t=     1106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18050 E=    -121.263936955192     steps=   70 RMS= 0.70931E-02 Markov E=    -121.691524142866     t=     1106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18051 E=    -121.402500696538     steps=   84 RMS= 0.69408E-02 Markov E=    -121.691524142866     t=     1106.3
guidesymopt> initial guidesym value for identity orientation=    -19.90893190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21713203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20894695     iterations=    19 aa      1.56802         1.54974         1.31660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19988482     iterations=    11 aa      2.56056        0.934839         1.45372    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51555734     iterations=     9 aa    -0.545099        -2.12854        0.557765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19988482     iterations=    11 aa      2.53253        0.249864         1.29560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19988482     iterations=    16 aa     0.456114        0.996319        -1.52065    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51555734     iterations=    11 aa     -1.77253        -1.22656       -0.268236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21713203     iterations=    14 aa     0.210876        0.939854         1.87763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08181679     iterations=    14 aa    -0.310153        -1.84166       -0.760360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10229064     iterations=    12 aa    -0.317394        -1.42110       -0.979916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23027297     iterations=    18 aa    -0.347535        0.968745       -0.598718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41708229     iterations=    18 aa     0.246032        -1.16974         1.93575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12951380     iterations=     8 aa    -0.820508E-01     1.69548         2.52153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51555734     iterations=    14 aa      1.77322        -1.99649         1.44680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40197932     iterations=     8 aa     -1.88867        -1.86143         1.21659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40197932     iterations=     9 aa    -0.649007E-02     2.50118        -1.02441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07487277     iterations=    12 aa    -0.204719        0.147429        -1.11098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43987292     iterations=    11 aa      2.34242        0.591748       -0.561283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44987619     iterations=    18 aa    -0.518950E-01     2.33120       -0.817444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12975677     iterations=     8 aa     -1.59484       -0.296958        0.426616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96769649     iterations=     8 aa      2.85925       -0.192343        -1.33872    
guidesymopt> BEST orientation guidesym value     -20.51555734     for aa     -1.772526095        -1.226563084       -0.2682358081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4025007     RMS=    0.6940764059E-02
guidesymcheck> mean and sd:         0.5766798982        0.4385706370 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5583219161        0.4617239300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.7414315897        4.0977777953       -3.5182709216
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18052 E=    -120.850081615236     steps=   63 RMS= 0.63218E-02 Markov E=    -121.402500696538     t=     1106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18053 E=    -121.182462813151     steps=   80 RMS= 0.75093E-02 Markov E=    -121.402500696538     t=     1106.4
guidesymopt> initial guidesym value for identity orientation=    -20.19352773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33663356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22282172     iterations=    13 aa     0.288344         1.09936        -2.48874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26399269     iterations=    12 aa    -0.961261        -1.97409         1.22987    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77535861     iterations=    27 aa     -2.23547       -0.234053       -0.817188    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80160869     iterations=     9 aa      2.04210         1.16216       -0.335405    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80160869     iterations=    13 aa     0.394057         2.35849        0.541826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39479314     iterations=     8 aa     -1.20024       -0.496571         1.03571    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80160869     iterations=    15 aa    -0.731140         2.44244        0.932478    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14722742     iterations=    13 aa    -0.223105        -2.67638       -0.498494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09600940     iterations=    20 aa     -1.16833        -1.97025         1.53241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16082569     iterations=    10 aa     0.768709        -1.49205        -1.34894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72506096     iterations=     8 aa     0.478274         2.24605         1.16763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44058497     iterations=    13 aa     0.648396        -2.09049       -0.428217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14722742     iterations=    14 aa    -0.559763        0.173848         1.23142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33568155     iterations=     8 aa    -0.153076        -3.10791       -0.372879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44058497     iterations=    12 aa      2.03761       -0.863845        0.564539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31177649     iterations=    12 aa    -0.963248        0.694072       -0.970807E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33568155     iterations=    10 aa      2.23044        -1.91760       -0.207409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77535861     iterations=    11 aa      1.15905       -0.155398        -1.71822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44058497     iterations=    12 aa      2.38201        0.268193         1.08784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16110923     iterations=     8 aa     0.336603        0.704722         2.77349    
guidesymopt> BEST orientation guidesym value     -20.80160869     for aa      2.042103445         1.162155200       -0.3354051536     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1824628     RMS=    0.7509277165E-02
guidesymcheck> mean and sd:         0.4965280943        0.3508665708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6626492074        1.6626492074       -3.9271667016
guidesymcheck> mean and sd:         0.5029179118        0.3349227121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9036533222        2.4538537710       -3.5044956250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18054 E=    -119.589557829742     steps=  103 RMS= 0.74881E-02 Markov E=    -121.182462813151     t=     1106.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18055 E=    -121.130038539651     steps=  103 RMS= 0.68702E-02 Markov E=    -121.182462813151     t=     1106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18056 E=    -121.198481303759     steps=  120 RMS= 0.73503E-02 Markov E=    -121.182462813151     t=     1106.7
guidesymopt> initial guidesym value for identity orientation=    -20.33790307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13045370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54930376     iterations=     7 aa      1.91690       -0.662125        -1.70076    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13045370     iterations=    12 aa      1.88502        -1.97107        -1.50213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64976452     iterations=    14 aa     -1.72968       -0.908018        0.128473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62573819     iterations=    11 aa     -1.65106        0.818099E-01     1.33510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69782960     iterations=    14 aa     0.772614        -1.86988        -1.59607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65596304     iterations=    11 aa     0.617587        0.558476        0.112917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71953366     iterations=     8 aa     -1.52268        -1.51931       -0.711852E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36188925     iterations=     9 aa      2.55269       -0.257268        0.779533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72673489     iterations=    10 aa     -1.64120       -0.667011       -0.572661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42358774     iterations=     5 aa      1.39476       -0.732538        -1.21790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71953366     iterations=    10 aa      1.13955       -0.125847        -1.73136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30040906     iterations=     8 aa    -0.756247        0.855268         1.37766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65596304     iterations=    12 aa     -2.37895       -0.192394       -0.590728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29736737     iterations=    16 aa     0.159516       -0.242622        -1.49641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68073626     iterations=    14 aa      1.34624         1.74052        0.570936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52594429     iterations=    11 aa      1.51981         2.00655        -1.40417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47073195     iterations=     8 aa     0.848728        -1.02526        0.529220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62573819     iterations=    12 aa      1.89261        0.333421         1.56098    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13045370     iterations=    12 aa      1.41564        -2.61074        -1.59054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22244917     iterations=     7 aa     0.240338         1.33824       -0.570770    
guidesymopt> BEST orientation guidesym value     -21.13045370     for aa      1.415641482        -2.610744827        -1.590535190     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1984813     RMS=    0.7350337508E-02
guidesymcheck> mean and sd:         0.4983524180        0.3736075396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6936147103        1.6936147103       -3.6684186043
guidesymcheck> mean and sd:         0.4435906187        0.2933898357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4506001558        1.4882789370       -3.6138966211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18057 E=    -120.750556543424     steps=  104 RMS= 0.79606E-02 Markov E=    -121.198481303759     t=     1106.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18058 E=    -120.566149728607     steps=   71 RMS= 0.74272E-02 Markov E=    -121.198481303759     t=     1106.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18059 E=    -120.324019090966     steps=   74 RMS= 0.72267E-02 Markov E=    -121.198481303759     t=     1106.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18060 E=    -121.312966479116     steps=   64 RMS= 0.62061E-02 Markov E=    -121.198481303759     t=     1106.9
guidesymopt> initial guidesym value for identity orientation=    -20.29821123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08541748    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66819547     iterations=     7 aa     -2.59457        -1.44143        0.858808    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68117867     iterations=    10 aa     -2.36509        0.625654        -1.19945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44337036     iterations=    10 aa     -1.22543        0.885582       -0.226060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63411821     iterations=     9 aa    -0.430810E-01    -1.86818         1.11701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61286297     iterations=    19 aa     0.135949        -2.96921       -0.427548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43877957     iterations=    10 aa     0.943358         2.15703        -1.21656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66819547     iterations=    13 aa     -1.43363         2.14019       -0.730829E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61615599     iterations=    12 aa     -1.31891       -0.718225        0.882671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43877957     iterations=    13 aa     -1.32776         1.59783        0.427088E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44266707     iterations=     8 aa     0.355602        0.107300        -2.94092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20227790     iterations=     7 aa     -2.28828        -2.04875        0.377162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60117927     iterations=    12 aa     0.859933        -1.99368       -0.999313    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08541748     iterations=    11 aa     -2.88631         1.28888         1.58432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44540827     iterations=    11 aa     0.273093E-01    -2.67387         1.05833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44266707     iterations=    14 aa    -0.152461        0.208213        0.852082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56490637     iterations=    14 aa      1.10141        0.466037        0.293587E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68117867     iterations=    12 aa    -0.845251         1.06397         2.45179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51633957     iterations=     7 aa    -0.528795         1.46936         2.12257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56490637     iterations=    13 aa     -1.95205       -0.210052       -0.364896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38654992     iterations=     9 aa      1.29969         2.01958        -1.84635    
guidesymopt> BEST orientation guidesym value     -21.08541748     for aa      2.109115092        0.5788330481       -0.5367623879     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3129665     RMS=    0.6206087101E-02
guidesymcheck> mean and sd:         0.5015501076        0.3787274312 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6751030031        1.6751030031       -3.6272822775
guidesymcheck> mean and sd:         0.4434205165        0.2937504050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4121057943        1.4634756947       -3.7077509470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18061 E=    -120.129417782153     steps=  190 RMS= 0.73914E-02 Markov E=    -121.312966479116     t=     1107.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18062 E=    -118.269887948881     steps=   81 RMS= 0.77530E-02 Markov E=    -121.312966479116     t=     1107.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18063 E=    -119.462642533939     steps=   95 RMS= 0.71980E-02 Markov E=    -121.312966479116     t=     1107.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18064 E=    -121.313491608518     steps=   63 RMS= 0.56307E-02 Markov E=    -121.312966479116     t=     1107.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18065 E=    -119.496824480952     steps=   82 RMS= 0.67561E-02 Markov E=    -121.313491608518     t=     1107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18066 E=    -120.594968868982     steps=   79 RMS= 0.67229E-02 Markov E=    -121.313491608518     t=     1107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18067 E=    -119.394373908575     steps=  182 RMS= 0.79545E-02 Markov E=    -121.313491608518     t=     1107.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18068 E=    -120.314477009124     steps=  101 RMS= 0.68547E-02 Markov E=    -121.313491608518     t=     1107.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18069 E=    -120.868341747069     steps=  110 RMS= 0.76499E-02 Markov E=    -121.313491608518     t=     1107.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18070 E=    -120.389649778901     steps=  117 RMS= 0.60818E-02 Markov E=    -121.313491608518     t=     1107.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18071 E=    -119.488389521986     steps=   91 RMS= 0.63029E-02 Markov E=    -121.313491608518     t=     1107.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18072 E=    -121.199045556514     steps=   75 RMS= 0.61648E-02 Markov E=    -121.313491608518     t=     1107.6
guidesymopt> initial guidesym value for identity orientation=    -20.38658810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14492522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49322860     iterations=     7 aa      1.26855       -0.244914        -2.47035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70998401     iterations=    21 aa      1.70056       -0.422889        0.915205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57137750     iterations=     9 aa     -1.87302         1.10883        0.466664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49322860     iterations=    13 aa    -0.755533        -2.06031        0.430795E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76282981     iterations=     7 aa    -0.967803         2.39087       -0.131504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37944737     iterations=     9 aa    -0.613138        -1.50862       -0.835725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58108817     iterations=     8 aa     -2.32536       -0.563916        0.808700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60949442     iterations=    12 aa    -0.306484E-02    0.264109       -0.350982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76282981     iterations=     8 aa     -2.78426       -0.284402        0.732426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58108817     iterations=     7 aa     -1.95479         1.11948        0.329812E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58108817     iterations=    11 aa     0.961156         2.52354        -1.26401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92235961     iterations=    13 aa      2.14456       -0.136352        0.816915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31596086     iterations=     7 aa      2.18967       -0.314041         1.63451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55363453     iterations=     6 aa    -0.742523       -0.839223         2.44495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60210473     iterations=    15 aa    -0.665132        -2.47037        0.865410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72868486     iterations=     9 aa     0.693658        0.872313        -1.86331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57137750     iterations=    11 aa      1.21491        0.288268         2.09945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67343287     iterations=     7 aa     -1.07095         1.29252        -1.37952    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14492522     iterations=    11 aa    -0.628749       -0.792608        0.289393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76651739     iterations=    19 aa      2.00584       -0.286118        0.282497    
guidesymopt> BEST orientation guidesym value     -21.14492522     for aa    -0.6287485227       -0.7926081943        0.2893929739     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1990456     RMS=    0.6164841017E-02
guidesymcheck> mean and sd:         0.4363182268        0.3001830992 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4601720928        1.4601720928       -3.6214662495
guidesymcheck> mean and sd:         0.4890955361        0.3816172889 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6651759645        1.7355503388       -3.4117889222
      63        1.7186371438        2.0943214213       -3.8258187850
guidesymcheck> suggest replacing atom       63 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18073 E=     -120.2781520693 steps=   91 RMS= 0.68890E-02                               t=     1107.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18074 E=     -120.4786245971 steps=   64 RMS= 0.71983E-02                               t=     1107.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18075 E=    -120.114301000484     steps=  135 RMS= 0.75063E-02 Markov E=    -121.199045556514     t=     1107.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18076 E=    -120.162014199874     steps=   59 RMS= 0.69997E-02 Markov E=    -121.199045556514     t=     1107.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18077 E=    -121.198941422994     steps=   62 RMS= 0.70063E-02 Markov E=    -121.199045556514     t=     1107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18078 E=    -119.658197297318     steps=   88 RMS= 0.74396E-02 Markov E=    -121.198941422994     t=     1107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18079 E=    -121.313594796381     steps=   68 RMS= 0.52483E-02 Markov E=    -121.198941422994     t=     1107.9
guidesymopt> initial guidesym value for identity orientation=    -20.36191522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08526605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64991588     iterations=    10 aa      2.32493        -1.60281       -0.871367E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30671481     iterations=    10 aa     0.910776        0.539953        -1.89691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64991588     iterations=     9 aa      1.94361         2.30354        0.469701    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61461528     iterations=    19 aa    -0.883325         1.56053        -1.62372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64465861     iterations=    10 aa     -1.85212         1.14607        -1.82538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61461528     iterations=    10 aa      1.36151         1.02010        0.978605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44254001     iterations=    15 aa     -2.31224        0.354474       -0.404392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57557590     iterations=    11 aa     0.385706         1.28818         1.54207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41375527     iterations=     7 aa     -2.40689       -0.422328         1.46785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61461528     iterations=    13 aa     0.793332        -1.75747        -1.69315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57557590     iterations=    13 aa     0.233655         1.37494         1.74567    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08526605     iterations=    11 aa      2.12598        0.525175       -0.573669    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08526605     iterations=    11 aa     0.912885E-02     2.29475        0.933561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50000884     iterations=     8 aa     -2.18933        0.106511E-01     1.53396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61943928     iterations=     8 aa      1.90289        0.984779E-01     1.22525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49263488     iterations=    14 aa     0.869145        0.762472         2.63043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69823748     iterations=     8 aa     0.448654         2.64189       -0.538219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66199381     iterations=    12 aa    -0.471894         1.13576        -1.43961    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08526605     iterations=    11 aa      1.78432         1.17956       -0.179830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44254001     iterations=     9 aa     0.566984       -0.939331        -2.35935    
guidesymopt> BEST orientation guidesym value     -21.08526605     for aa      2.125981826        0.5251747254       -0.5736685489     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3135948     RMS=    0.5248341757E-02
guidesymcheck> mean and sd:         0.4992945588        0.3710126935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6899280248        1.6899280248       -3.3088748155
guidesymcheck> mean and sd:         0.4431198773        0.2934475710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4065324499        1.4992266172       -3.7087685280
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18080 E=    -119.336826937070     steps=  112 RMS= 0.79330E-02 Markov E=    -121.313594796381     t=     1108.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18081 E=    -121.183042943821     steps=   52 RMS= 0.65009E-02 Markov E=    -121.313594796381     t=     1108.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18082 E=    -120.741192136902     steps=   61 RMS= 0.68785E-02 Markov E=    -121.313594796381     t=     1108.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18083 E=    -121.198639779271     steps=   68 RMS= 0.64898E-02 Markov E=    -121.313594796381     t=     1108.1
guidesymopt> initial guidesym value for identity orientation=    -20.36964385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14532412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55942046     iterations=     8 aa     -1.22656         1.71056         1.85755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87677550     iterations=    19 aa    -0.388318         1.07071       -0.879631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63321972     iterations=     9 aa     -1.92019        0.821872        -1.00256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87677550     iterations=    10 aa     -1.22974       -0.232856         1.62670    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14532412     iterations=    13 aa      1.99609        0.828310       -0.406916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68034591     iterations=    19 aa     0.406117         2.19006         1.93923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56170634     iterations=    10 aa     -2.13457       -0.986313        0.831845E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56278717     iterations=    11 aa      1.64476        0.329392       -0.265049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66486553     iterations=    14 aa     0.355622         1.63693        -1.43203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72003726     iterations=     9 aa     0.950838        -1.91701       -0.933699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64174277     iterations=    12 aa     0.932980        -1.99780        0.909313E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50060180     iterations=     9 aa      1.52115       -0.224722         1.73399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74112398     iterations=     8 aa     -2.75589       -0.838234        0.806219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21330008     iterations=    11 aa    -0.961853        -2.12507         1.78271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51957937     iterations=     9 aa     0.984884       -0.512008        0.783578    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14532412     iterations=     9 aa     0.937278         1.95352        0.445285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50060180     iterations=    10 aa    -0.132275         1.85204       -0.434645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47662200     iterations=    13 aa     0.918565         1.34714       -0.308422    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14532412     iterations=    22 aa     -1.07092       -0.104221        -1.17217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72003726     iterations=    16 aa      1.29428        -1.61982       -0.679324    
guidesymopt> BEST orientation guidesym value     -21.14532412     for aa      1.996088111        0.8283100911       -0.4069156603     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1986398     RMS=    0.6489768117E-02
guidesymcheck> mean and sd:         0.4906422579        0.3819902170 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6835942669        1.6835942669       -3.4129847499
      63        1.7085671298        1.7085671298       -3.8287277835
guidesymcheck> suggest replacing atom       63 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18084 E=     -119.3241430912 steps=   40 RMS= 0.73318E-02                               t=     1108.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18085 E=     -120.4795742001 steps=   68 RMS= 0.65443E-02                               t=     1108.2
guidesymcheck> mean and sd:         0.4359361298        0.2972944716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4423442543        1.5084913066       -3.3283122443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18086 E=    -120.225772402699     steps=  181 RMS= 0.70715E-02 Markov E=    -121.198639779271     t=     1108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18087 E=    -119.903082025574     steps=  121 RMS= 0.77940E-02 Markov E=    -121.198639779271     t=     1108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18088 E=    -119.926344882049     steps=   76 RMS= 0.77626E-02 Markov E=    -121.198639779271     t=     1108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18089 E=    -120.467886905842     steps=   61 RMS= 0.69494E-02 Markov E=    -121.198639779271     t=     1108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18090 E=    -120.049045285944     steps=  134 RMS= 0.76731E-02 Markov E=    -121.198639779271     t=     1108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18091 E=    -119.690457196120     steps=   80 RMS= 0.65201E-02 Markov E=    -121.198639779271     t=     1108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18092 E=    -120.271066665980     steps=  100 RMS= 0.77228E-02 Markov E=    -121.198639779271     t=     1108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18093 E=    -120.815994688558     steps=   90 RMS= 0.75483E-02 Markov E=    -121.198639779271     t=     1108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18094 E=    -120.486665748904     steps=  121 RMS= 0.73308E-02 Markov E=    -121.198639779271     t=     1108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18095 E=    -120.439744924550     steps=   82 RMS= 0.66519E-02 Markov E=    -121.198639779271     t=     1108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18096 E=    -119.820203849733     steps=  135 RMS= 0.55269E-02 Markov E=    -121.198639779271     t=     1108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18097 E=    -119.142704515372     steps=   95 RMS= 0.69232E-02 Markov E=    -121.198639779271     t=     1109.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18098 E=    -120.968507435744     steps=  105 RMS= 0.55305E-02 Markov E=    -121.198639779271     t=     1109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18099 E=    -120.213572077043     steps=  132 RMS= 0.66625E-02 Markov E=    -121.198639779271     t=     1109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18100 E=    -120.060381270251     steps=  135 RMS= 0.69321E-02 Markov E=    -121.198639779271     t=     1109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18101 E=    -121.199383156170     steps=   73 RMS= 0.40904E-02 Markov E=    -121.198639779271     t=     1109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18102 E=    -120.323740977992     steps=   59 RMS= 0.74736E-02 Markov E=    -121.199383156170     t=     1109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18103 E=    -119.963029961451     steps=   81 RMS= 0.73519E-02 Markov E=    -121.199383156170     t=     1109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18104 E=    -121.132525847298     steps=   83 RMS= 0.72928E-02 Markov E=    -121.199383156170     t=     1109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18105 E=    -119.507821884135     steps=  132 RMS= 0.60567E-02 Markov E=    -121.199383156170     t=     1109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18106 E=    -119.780277067068     steps=   93 RMS= 0.54141E-02 Markov E=    -121.199383156170     t=     1109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18107 E=    -119.627034070393     steps=  105 RMS= 0.59026E-02 Markov E=    -121.199383156170     t=     1109.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18108 E=    -120.021328788789     steps=  129 RMS= 0.57750E-02 Markov E=    -121.199383156170     t=     1109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18109 E=    -120.232812725212     steps=  171 RMS= 0.74253E-02 Markov E=    -121.199383156170     t=     1109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18110 E=    -120.953312071584     steps=   72 RMS= 0.66471E-02 Markov E=    -121.199383156170     t=     1109.8
guidesymopt> initial guidesym value for identity orientation=    -20.12076367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77814713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61450999     iterations=    18 aa    -0.504341        -1.22512         1.35078    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95970180     iterations=    11 aa    -0.742197       -0.501647       -0.319230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53906827     iterations=     8 aa    -0.318384         1.63628        0.873839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46153335     iterations=    13 aa     -1.41756        0.410057         2.33713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69536695     iterations=     9 aa     0.831430        0.159575         1.82277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74848682     iterations=    16 aa     0.371696       -0.478547        0.201904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31173781     iterations=    16 aa    -0.777937        -1.85478        -2.38017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55873810     iterations=    11 aa    -0.547306        -2.12411         1.15308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57427874     iterations=    11 aa     -1.07444        0.963624        0.976373E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40559713     iterations=    11 aa     -1.69996        0.117037         2.08631    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53906827     iterations=    12 aa      1.99267       -0.165120        -1.86785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57475764     iterations=     7 aa      2.09810       -0.243410       -0.907225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45075460     iterations=    13 aa      2.89647        0.750687         1.09344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74582178     iterations=    12 aa     -2.34513        0.864319        -1.21946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64504253     iterations=    18 aa     -1.23072        -2.03744       -0.963906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64346624     iterations=     6 aa    -0.776522        -1.16642       -0.621424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69536695     iterations=    17 aa    -0.230977       -0.847669        -2.02206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64346624     iterations=    15 aa    -0.253001         1.77914        0.514177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35097541     iterations=     6 aa     -2.33689        -1.84495       -0.404862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53906827     iterations=    12 aa     0.352913         1.56119        0.237639    
guidesymopt> BEST orientation guidesym value     -20.95970180     for aa    -0.7421971539       -0.5016472183       -0.3192300062     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9533121     RMS=    0.6647067967E-02
guidesymcheck> mean and sd:         0.4899100030        0.3343061318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5412570383        1.5412570383       -3.5874908498
guidesymcheck> mean and sd:         0.4895041427        0.3557457422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7207515785        2.1343005543       -3.7708211107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18111 E=    -120.215037334627     steps=  103 RMS= 0.59044E-02 Markov E=    -120.953312071584     t=     1109.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18112 E=    -118.702965288112     steps=   93 RMS= 0.66430E-02 Markov E=    -120.953312071584     t=     1109.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18113 E=    -119.668630795322     steps=  143 RMS= 0.55195E-02 Markov E=    -120.953312071584     t=     1110.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18114 E=    -119.603189768349     steps=  122 RMS= 0.74125E-02 Markov E=    -120.953312071584     t=     1110.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18115 E=    -120.948902877208     steps=   95 RMS= 0.61984E-02 Markov E=    -120.953312071584     t=     1110.1
guidesymopt> initial guidesym value for identity orientation=    -20.13014108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99925915    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77026806     iterations=    12 aa     -1.71769         1.85615        0.121058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58552738     iterations=    14 aa     -1.53902         1.21656        0.641822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34925093     iterations=     8 aa      2.03564         2.24643        0.208831    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99925915     iterations=    13 aa    -0.775424       -0.406878       -0.348506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32679041     iterations=    13 aa     -1.30065        0.731296         1.42970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45182102     iterations=     6 aa      2.62689         1.01469        0.377092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67376991     iterations=     8 aa      1.53192        0.111623E-02   -0.381370E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99925915     iterations=    11 aa    -0.107576       -0.956652         1.46897    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58552738     iterations=    22 aa     -1.04855         1.60116        0.212935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49851728     iterations=    15 aa     -1.99454        0.869386        -1.75482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75503595     iterations=     9 aa     0.846525        -2.29589         1.17877    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99925915     iterations=    17 aa     0.838741         2.17790        0.552388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22654184     iterations=     7 aa      2.84963         1.07075       -0.246612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63978807     iterations=    10 aa      1.80156        -1.36409        0.622424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32679041     iterations=    11 aa     -1.56998        0.389792         1.84899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39589421     iterations=    14 aa     0.708739       -0.130097        -2.28404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63978807     iterations=    10 aa      1.30423        -1.77734        0.306665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67376991     iterations=     9 aa      1.30305       -0.979820        -1.05191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82255267     iterations=     8 aa     0.155596         1.24391        -1.76157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75503595     iterations=    23 aa     -1.48029        -1.56514       -0.211849E-02
guidesymopt> BEST orientation guidesym value     -20.99925915     for aa    -0.7754237689       -0.4068777507       -0.3485063067     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9489029     RMS=    0.6198428268E-02
guidesymcheck> mean and sd:         0.4903609083        0.3264598308 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4677359478        0.3073429945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4815169831        1.9544685500       -3.6936584410
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18116 E=    -119.467560485382     steps=   99 RMS= 0.71907E-02 Markov E=    -120.948902877208     t=     1110.2
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18117 E=    -119.346548464908     steps=   83 RMS= 0.70593E-02 Markov E=    -120.948902877208     t=     1110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18118 E=    -120.601652464754     steps=   58 RMS= 0.74727E-02 Markov E=    -120.948902877208     t=     1110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18119 E=    -120.409526574945     steps=  166 RMS= 0.69109E-02 Markov E=    -120.948902877208     t=     1110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18120 E=    -120.947853794866     steps=   53 RMS= 0.77096E-02 Markov E=    -120.948902877208     t=     1110.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18121 E=    -120.579386773229     steps=   63 RMS= 0.58656E-02 Markov E=    -120.947853794866     t=     1110.5
guidesymopt> initial guidesym value for identity orientation=    -20.13340144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83691636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73446871     iterations=     8 aa     -2.18787         1.42280        -1.43869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59495304     iterations=    16 aa     0.587875       -0.295333         1.06039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59495304     iterations=    31 aa      3.04176        0.864184       -0.984038    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83691636     iterations=    11 aa    -0.832061       -0.299120       -0.500619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45101756     iterations=     7 aa      1.10903         2.50211        -1.23262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59495304     iterations=     9 aa    -0.852765       -0.494825        -3.04391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29941988     iterations=    10 aa     -1.96399       -0.108555       -0.307754    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83691636     iterations=     7 aa    -0.954561        0.345083        -1.77921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74296572     iterations=    15 aa     -1.16037       -0.164994         1.58546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75321119     iterations=    12 aa      2.24845        0.385057       -0.676637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33995013     iterations=    15 aa     0.689320         1.86950        -1.00651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75321119     iterations=    17 aa      1.80757         1.25693       -0.201139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45101756     iterations=     7 aa     -1.78746         1.42523       -0.906027E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52209039     iterations=    22 aa     0.615971        0.893014        -1.69581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45101756     iterations=     9 aa    -0.178235        -1.05145        -2.13286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59495304     iterations=    17 aa      1.91566         2.09647       -0.885080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52209039     iterations=    11 aa      1.77873        -1.41298        0.633662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39769465     iterations=     9 aa    -0.747194        -1.69841         1.70573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75321119     iterations=    11 aa      1.47690         1.62367        0.515729E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38093933     iterations=     8 aa      1.84074        0.304197E-01     1.39478    
guidesymopt> BEST orientation guidesym value     -20.83691636     for aa    -0.9545612204        0.3450830934        -1.779212663     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5793868     RMS=    0.5865588969E-02
guidesymcheck> mean and sd:         0.4982212934        0.3767120936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8211019270        1.8211019270       -3.0460244634
guidesymcheck> mean and sd:         0.4885037720        0.3565339027 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18122 E=    -119.714723439125     steps=  101 RMS= 0.43181E-02 Markov E=    -120.579386773229     t=     1110.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18123 E=    -120.579239104043     steps=   60 RMS= 0.76412E-02 Markov E=    -120.579386773229     t=     1110.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18124 E=    -120.578518609557     steps=   96 RMS= 0.77929E-02 Markov E=    -120.579239104043     t=     1110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18125 E=    -119.158171419688     steps=  101 RMS= 0.73948E-02 Markov E=    -120.578518609557     t=     1110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18126 E=    -118.452257689194     steps=   99 RMS= 0.55842E-02 Markov E=    -120.578518609557     t=     1110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18127 E=    -119.561130654694     steps=  119 RMS= 0.64978E-02 Markov E=    -120.578518609557     t=     1110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18128 E=    -119.269062979132     steps=   79 RMS= 0.66839E-02 Markov E=    -120.578518609557     t=     1110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18129 E=    -120.161649930467     steps=  117 RMS= 0.68442E-02 Markov E=    -120.578518609557     t=     1111.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18130 E=    -119.862434976693     steps=  115 RMS= 0.75977E-02 Markov E=    -120.578518609557     t=     1111.1
guidesymopt> initial guidesym value for identity orientation=    -20.08909239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77910366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45648816     iterations=    10 aa    -0.757416         2.82872       -0.190490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18371613     iterations=    10 aa     -1.63797       -0.982118        0.973077    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36994778     iterations=    11 aa     -1.47841       -0.674059         1.40648    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22981511     iterations=    10 aa     0.656489         3.03353        0.196358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66995535     iterations=    19 aa     -1.95936         1.98934        -1.46714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55341425     iterations=    13 aa     0.961191       -0.123353        0.840639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54388051     iterations=     8 aa      1.30486        -1.92050         1.86102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63368050     iterations=    13 aa     -2.72776         1.23947         1.58146    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77910366     iterations=    12 aa     0.963155        -1.91190       -0.460881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09530656     iterations=     8 aa      2.59342        0.681591        -1.26346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63368050     iterations=    29 aa      2.34019       -0.857135E-01    -1.01870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35642856     iterations=     7 aa     0.463470        -2.38983        -1.21198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67951427     iterations=    19 aa    -0.492604         2.54324         1.06713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24302523     iterations=    18 aa    -0.453886         1.86460       -0.920232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44196599     iterations=     8 aa      1.00376         1.70125        -1.17232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15057767     iterations=     7 aa     0.263959       -0.437324         2.15667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66995535     iterations=    12 aa     0.473454        0.857050        0.505469    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77910366     iterations=     7 aa      1.01314        -1.88049       -0.428699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63368050     iterations=    10 aa      2.29964        0.125770       -0.928431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55341425     iterations=    16 aa     0.909207        0.886588         2.44842    
guidesymopt> BEST orientation guidesym value     -20.77910366     for aa     0.9631552461        -1.911903289       -0.4608813749     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8624350     RMS=    0.7597666766E-02
guidesymcheck> mean and sd:         0.4833753513        0.3214139329 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4920945971        0.3530460785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6282054067        2.8010006711       -3.7478259208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18131 E=    -119.329897487079     steps=  103 RMS= 0.66844E-02 Markov E=    -119.862434976693     t=     1111.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18132 E=    -119.766446862260     steps=   74 RMS= 0.68228E-02 Markov E=    -119.862434976693     t=     1111.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18133 E=    -119.685602844499     steps=  133 RMS= 0.69919E-02 Markov E=    -119.862434976693     t=     1111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18134 E=    -119.389615631165     steps=   87 RMS= 0.75669E-02 Markov E=    -119.862434976693     t=     1111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18135 E=    -119.655209701496     steps=   89 RMS= 0.65559E-02 Markov E=    -119.862434976693     t=     1111.4
guidesymopt> initial guidesym value for identity orientation=    -20.38987375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63961005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65535202     iterations=     9 aa    -0.658004        -1.69974        0.721120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32789061     iterations=    11 aa    -0.431712        0.948980        0.731205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48861922     iterations=     8 aa    -0.218943         1.76577        0.256433    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96749359     iterations=    11 aa      1.77147        -1.20546        0.163935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49398379     iterations=     7 aa      2.27896        -1.76081        0.730839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71225592     iterations=    15 aa     0.219803        0.953449        -1.60805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65535202     iterations=     9 aa     -1.64730       -0.689407       -0.438762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42161620     iterations=    13 aa     0.695034        0.960429E-01   -0.360853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50260694     iterations=    12 aa      1.74720        -1.65662        -1.80732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56909816     iterations=     8 aa    -0.856160       -0.475839       -0.818282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55006464     iterations=     7 aa     0.447072E-01    -2.42403         1.50968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47129104     iterations=     7 aa     -2.44452        -1.54529        0.132023    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96749359     iterations=    10 aa    -0.130099         1.07903        -1.29670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72877354     iterations=    11 aa     0.599601        -1.07551         2.56109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38642199     iterations=    16 aa      2.08368        -1.14068         1.63382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52660729     iterations=     8 aa      1.29644       -0.858418        -1.26838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42161620     iterations=     7 aa     0.253047        0.762877         1.76498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72877354     iterations=    14 aa    -0.610785       -0.644883        0.257469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40476094     iterations=    14 aa      1.23579        0.615901         1.12125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50902451     iterations=     7 aa     0.519741        -1.39457         2.50827    
guidesymopt> BEST orientation guidesym value     -20.96749359     for aa      1.771467320        -1.205460663        0.1639353067     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6552097     RMS=    0.6555856244E-02
guidesymcheck> mean and sd:         0.5014117737        0.3686897266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6208155326        1.6208155326       -3.2830898710
guidesymcheck> mean and sd:         0.5081994883        0.3831861722 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6854032758        2.9890171187       -2.8403835905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18136 E=    -119.493718030713     steps=  119 RMS= 0.74718E-02 Markov E=    -119.655209701496     t=     1111.5
guidesymopt> initial guidesym value for identity orientation=    -20.30907523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62682470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24397212     iterations=    14 aa    -0.146775E-02    0.551037       -0.346708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40652770     iterations=     4 aa    -0.157556        -2.37102       -0.273602    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07949725     iterations=     8 aa    -0.218799        -1.76330        -2.42213    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69498961     iterations=     8 aa     -2.38465       -0.964977         1.47157    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75860084     iterations=    17 aa      1.73306        -2.23745         1.56784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37747925     iterations=    13 aa    -0.106580       -0.789949E-01     1.30140    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93376488     iterations=    26 aa     0.485009        -2.17433       -0.674261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43122077     iterations=    12 aa    -0.203464       -0.426071        -1.47294    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93306681     iterations=    13 aa     0.232683        -2.18170       -0.880938    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93306681     iterations=    10 aa      1.52028        -1.39878       -0.216261E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37747925     iterations=     9 aa      2.17158         2.14451        0.134406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40993154     iterations=     7 aa     0.143603         1.53665       -0.192677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42808235     iterations=    13 aa     -1.07964        -1.17148        -1.15733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62682470     iterations=    15 aa     0.377365       -0.692298       -0.275879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46395483     iterations=     9 aa    -0.832912E-01    0.245296        0.480524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19011256     iterations=    14 aa     0.429568         2.55295        0.409595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70154367     iterations=     7 aa    -0.649391        -1.23326        -1.30761    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93376488     iterations=    12 aa    -0.139748        -2.32071       -0.965328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25693234     iterations=    13 aa     0.269047        0.490047       -0.234380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55693302     iterations=    10 aa    -0.870361       -0.237111       -0.414593    
guidesymopt> BEST orientation guidesym value     -20.93376488     for aa    -0.1397482878        -2.320705707       -0.9653278508     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4937180     RMS=    0.7471800657E-02
guidesymcheck> mean and sd:         0.4394269312        0.2770424814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4075114645        1.4075114645       -3.6265506128
guidesymcheck> mean and sd:         0.4794695125        0.3364964868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7653059259        2.2458194734       -3.4473133788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18137 E=    -119.951681712710     steps=  149 RMS= 0.69497E-02 Markov E=    -119.493718030713     t=     1111.6
guidesymopt> initial guidesym value for identity orientation=    -20.58747783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08089180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36153947     iterations=     9 aa      1.36739       -0.225559        0.414266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02973886     iterations=     9 aa     0.194307E-01    -1.02822         1.38212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66786530     iterations=    18 aa     -2.39929        -1.63090         1.24263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33883322     iterations=    10 aa     -1.15603        -1.77469         2.22622    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08089180     iterations=    16 aa     -1.09679       -0.422567         2.01090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02973886     iterations=     8 aa    -0.858874       -0.430885       -0.689515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59670075     iterations=    19 aa    -0.364374        -1.97228         1.84661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74945689     iterations=    10 aa      2.47604       -0.147232        -2.17667    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08089180     iterations=    14 aa     0.842043E-01     1.09582        -1.65421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95572486     iterations=    14 aa      1.55372        -1.36413       -0.114941    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08089180     iterations=     9 aa      1.08687        -1.91248       -0.354537    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08089180     iterations=    12 aa      1.54248        -1.53765       -0.489656E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60648830     iterations=    10 aa     0.650127E-01   -0.381789       -0.439514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62750515     iterations=     9 aa    -0.819156E-01   -0.786180        -1.65187    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02973886     iterations=     9 aa     0.781089E-01    -1.04013         1.48366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77260795     iterations=     9 aa    -0.329181        -2.08410        0.920297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62750515     iterations=     8 aa     0.587433         2.57595       -0.802290    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08089180     iterations=    12 aa    -0.308523        -2.37258        -1.02486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02973886     iterations=    15 aa      2.37929       -0.880381        -1.19774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63835727     iterations=    15 aa     -1.81832         1.09457        0.121106E-03
guidesymopt> BEST orientation guidesym value     -21.08089180     for aa     -1.096785954       -0.4225673178         2.010902016     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9516817     RMS=    0.6949705487E-02
guidesymcheck> mean and sd:         0.4641676151        0.3270752858 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4485877328        0.3064158066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18138 E=    -120.039013839242     steps=   88 RMS= 0.64815E-02 Markov E=    -119.951681712710     t=     1111.7
guidesymopt> initial guidesym value for identity orientation=    -20.94187046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44022674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.29763738     iterations=    14 aa      1.00764         1.18221        -2.59365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44022674     iterations=    16 aa      1.75866        -1.35971        0.112979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03175368     iterations=     9 aa     0.813715       -0.365277        0.436275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.22305489     iterations=    10 aa      2.16619        0.415300       -0.821771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80972546     iterations=    15 aa      2.09220         1.37342        -1.51271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00651301     iterations=     9 aa     -2.41317       -0.873911E-01     2.20688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00651301     iterations=    15 aa      2.31698       -0.157707        -2.13216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05324079     iterations=    27 aa     0.339475         1.41645         1.71963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.43300021     iterations=    25 aa      2.16292        0.143199        0.672345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85542303     iterations=     8 aa     -1.33091        0.762461       -0.493092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07738862     iterations=    21 aa    -0.974368E-01   -0.973623         1.34808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85542303     iterations=     7 aa     0.152251         2.02506        -2.13019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22305489     iterations=     9 aa    -0.926885       -0.537755       -0.655738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22305489     iterations=    14 aa     -1.23070        0.182829        -1.84748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22305489     iterations=    17 aa     0.418130         2.10510        0.581432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.43300021     iterations=     9 aa    -0.423786         1.04527        -1.23500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22305489     iterations=    10 aa    -0.583589       -0.874709        0.171052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.43300021     iterations=    22 aa      1.87114         1.57224         1.31635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07190104     iterations=    11 aa      1.66836         2.23668        -1.59884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29763738     iterations=     9 aa      1.97225       -0.735178        0.510496    
guidesymopt> BEST orientation guidesym value     -21.44022674     for aa     0.4133852209         1.077643687        -2.148120663     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0390138     RMS=    0.6481504049E-02
guidesymcheck> mean and sd:         0.4804425665        0.3850162200 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4746004774        0.3813243834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9375406185        3.5641608579       -3.8420599918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18139 E=    -119.181478134317     steps=  171 RMS= 0.63687E-02 Markov E=    -120.039013839242     t=     1111.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18140 E=    -119.821691020598     steps=  131 RMS= 0.75524E-02 Markov E=    -120.039013839242     t=     1111.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18141 E=    -119.536935934349     steps=   76 RMS= 0.48212E-02 Markov E=    -120.039013839242     t=     1111.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18142 E=    -119.166124818851     steps=   83 RMS= 0.55517E-02 Markov E=    -120.039013839242     t=     1112.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18143 E=    -119.912480428470     steps=   94 RMS= 0.68026E-02 Markov E=    -120.039013839242     t=     1112.0
guidesymopt> initial guidesym value for identity orientation=    -20.71671434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82667699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18959361     iterations=    12 aa      2.03258        -1.09092        0.723840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76647487     iterations=    15 aa     -1.33129        -1.53158       -0.303810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66515280     iterations=    12 aa     -1.07181       -0.531738        -1.40987    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27545288     iterations=    11 aa    -0.191017         1.20258        -1.61124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94778691     iterations=     8 aa     -2.86445        0.643687        0.370908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00270560     iterations=     7 aa      1.26212       -0.137499       -0.791846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20462129     iterations=    27 aa    -0.246242         2.49308        0.908067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92140089     iterations=    10 aa      1.39105       -0.126329       -0.565508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66642359     iterations=    13 aa    -0.755678         1.34262         1.22882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91157581     iterations=     7 aa     -1.73498       -0.794888E-01     1.94184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88667377     iterations=     7 aa     -2.09774         2.11199       -0.272901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94535344     iterations=     6 aa    -0.302480         1.03525         1.88373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18959361     iterations=    10 aa    -0.215983        -2.25215       -0.553480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82667699     iterations=     9 aa     -2.78980        -1.29876       -0.918633E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65953130     iterations=     7 aa    -0.771239       -0.917245       -0.397453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94535344     iterations=     7 aa    -0.838217        -2.09945        0.390035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87370838     iterations=    11 aa     0.722526         1.12916        0.610085    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27545288     iterations=    10 aa    -0.758009        0.776712       -0.519191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84338008     iterations=    11 aa      1.35284       -0.942869E-01     1.86508    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27545288     iterations=    18 aa      1.47579        -1.47645       -0.337768    
guidesymopt> BEST orientation guidesym value     -21.27545288     for aa    -0.1910167390         1.202578746        -1.611244801     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9124804     RMS=    0.6802608427E-02
guidesymcheck> mean and sd:         0.4980437814        0.4781417460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.9642948120        1.9642948120       -3.7779192151
       7        2.4345028249        2.4345028249       -3.7681738474
guidesymcheck> suggest replacing atom        7 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18144 E=     -119.3985288268 steps=   87 RMS= 0.57113E-02                               t=     1112.1
guidesymcheck> suggest replacing atom        4 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18145 E=     -118.9634823532 steps=   95 RMS= 0.62108E-02                               t=     1112.2
guidesymcheck> mean and sd:         0.4744183667        0.4830567071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        3.1230162018        5.5575190267       -3.4611222144
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18146 E=    -118.963800093496     steps=   67 RMS= 0.75519E-02 Markov E=    -119.912480428470     t=     1112.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18147 E=    -120.003864810073     steps=  166 RMS= 0.74190E-02 Markov E=    -119.912480428470     t=     1112.3
guidesymopt> initial guidesym value for identity orientation=    -20.30948180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03614369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77174137     iterations=    11 aa    -0.321097         1.05013         1.97312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39458672     iterations=     6 aa      1.44669        0.222705E-01     2.57811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56988044     iterations=    12 aa     -1.73082        -1.17764        0.293188    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03614369     iterations=    12 aa     -1.24137         2.16572         1.37018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42828204     iterations=    11 aa    -0.725750        -1.40770       -0.731138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71025165     iterations=     8 aa      1.76070        -1.14680         1.57901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26869701     iterations=    10 aa      1.45558       -0.678131        0.389151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51484005     iterations=    14 aa      2.01772        -1.73821        0.262570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77174137     iterations=     9 aa     -1.85395        -1.25695       -0.214597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57899088     iterations=    16 aa    -0.439170E-01    0.749218        -1.62941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55782767     iterations=     9 aa      1.19588         1.17651        -2.55694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46505445     iterations=     9 aa      2.38374       -0.768182         1.13764    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03614369     iterations=    22 aa    -0.109963         2.24708        0.927467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57899088     iterations=    10 aa     0.508978        0.820614        -2.77537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42828204     iterations=    11 aa      1.46155       -0.986700         1.52433    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03614369     iterations=    12 aa    -0.958004         2.22703         1.27536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77174137     iterations=     8 aa     -2.27195       -0.435235       -0.642614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61213874     iterations=    21 aa     -1.54081        0.202731       -0.558382    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03614369     iterations=    23 aa      1.00358         1.86074        0.308805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71025165     iterations=     8 aa     -1.41609        -1.23429       -0.978571    
guidesymopt> BEST orientation guidesym value     -21.03614369     for aa    -0.1099631125         2.247081244        0.9274673954     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0038648     RMS=    0.7419026392E-02
guidesymcheck> mean and sd:         0.4681775330        0.3422693110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5832971062        1.5832971062       -3.7514013195
guidesymcheck> mean and sd:         0.4815181661        0.3444072144 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18148 E=    -119.383940572247     steps=  113 RMS= 0.74009E-02 Markov E=    -120.003864810073     t=     1112.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18149 E=    -120.103615213465     steps=  150 RMS= 0.68126E-02 Markov E=    -120.003864810073     t=     1112.5
guidesymopt> initial guidesym value for identity orientation=    -20.28945521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87949004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40174325     iterations=    19 aa     -1.09716        0.434236         2.00683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51500963     iterations=    19 aa    -0.451176E-02     2.20269         2.10326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45421220     iterations=     7 aa      1.49883         1.00589        -1.63133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60354687     iterations=    14 aa      1.02646         2.32441        -1.44706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46419859     iterations=    11 aa     -2.25206         1.53848        0.257210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64784928     iterations=    12 aa      1.00762       -0.329467        -1.98749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60354687     iterations=     9 aa    -0.179347        -1.25727        -1.92014    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87949004     iterations=     8 aa    -0.904714E-01    -1.02910         1.39825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17029947     iterations=    14 aa    -0.145397        -2.83603        0.831855E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17029947     iterations=     8 aa      2.01260        -2.15715        0.381372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76389288     iterations=    19 aa      2.46341        0.119573        0.952994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78940704     iterations=    17 aa    -0.760796       -0.447397         2.31632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46006458     iterations=    12 aa    -0.776468        -1.85413         1.82382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56525186     iterations=     9 aa     0.137431        -1.03543        -1.19310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57351745     iterations=    21 aa     -2.23775        0.638888        0.814318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69965309     iterations=     8 aa     0.830294        0.571744        0.509579E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42651435     iterations=    11 aa    -0.206838       -0.114932        0.737555E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73073560     iterations=     9 aa    -0.137528         1.12320        -1.66927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78940704     iterations=    11 aa      2.45601       -0.484994        0.422384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17029947     iterations=     9 aa     0.702999E-02    0.308610        0.435385    
guidesymopt> BEST orientation guidesym value     -20.87949004     for aa    -0.9047139356E-01    -1.029097679         1.398253578     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1036152     RMS=    0.6812555353E-02
guidesymcheck> mean and sd:         0.4716668374        0.3493396647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2277583839        2.2277583839       -3.7341819389
guidesymcheck> mean and sd:         0.4774558959        0.3335881676 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.5224892149        2.6051414970       -3.5953091079
       4        1.7016421078        3.9294004917       -3.7341819389
guidesymcheck> suggest replacing atom        4 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18150 E=     -120.1484549361 steps=  114 RMS= 0.52613E-02                               t=     1112.6
guidesymcheck> suggest replacing atom       57 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18151 E=     -120.1030704606 steps=   44 RMS= 0.71020E-02                               t=     1112.6
guidesymcheck> new minimum improves the energy from     -120.1036152     to     -120.1484549    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18152 E=    -118.974469061467     steps=   92 RMS= 0.63655E-02 Markov E=    -120.148454936137     t=     1112.7
guidesymopt> initial guidesym value for identity orientation=    -20.24034353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84227415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50912127     iterations=    18 aa     -1.92419        -1.41564       -0.209614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34316378     iterations=    10 aa     -1.58163         1.24534         1.29455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47385024     iterations=     9 aa      2.01384         2.27024       -0.271407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52857514     iterations=    12 aa     0.829852        -2.40640         1.09722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69240205     iterations=     8 aa     -1.03875       -0.126297         1.25378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69240205     iterations=    12 aa    -0.466869        0.901631       -0.970185    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84227415     iterations=     9 aa      1.02212         1.91462        0.395314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35956324     iterations=     8 aa     -1.29048        -2.01221       -0.801138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45087609     iterations=    10 aa      2.50792        -1.01018        0.472028    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84227415     iterations=     9 aa      1.81684         1.15114       -0.203785    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84227415     iterations=    12 aa      2.24096        0.162161       -0.757567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45800069     iterations=     9 aa      1.84550       -0.748364E-01    -2.24084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47385024     iterations=    10 aa     0.215525       -0.786206E-01     1.72339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48169967     iterations=    11 aa     -1.09661         2.10450        0.929074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50912127     iterations=     9 aa    -0.381056E-02    0.830141         1.36548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50912127     iterations=    22 aa     -2.15368        -1.08263       -0.366745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56858113     iterations=     9 aa      1.40816       -0.185976       -0.616480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35956324     iterations=    22 aa    -0.398366        0.804113        0.464945    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84227415     iterations=    11 aa     -2.15196         1.88040         1.54700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50061890     iterations=     9 aa     -1.23204        -2.14375        -1.41178    
guidesymopt> BEST orientation guidesym value     -20.84227415     for aa      1.022117421         1.914615809        0.3953135994     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1484549     RMS=    0.6365512982E-02
guidesymcheck> mean and sd:         0.4721591635        0.3316178902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6523311178        1.6523311178       -3.7261878844
guidesymcheck> mean and sd:         0.4937486577        0.3421497756 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18153 E=    -120.134490847733     steps=   79 RMS= 0.66022E-02 Markov E=    -120.148454936137     t=     1112.8
guidesymopt> initial guidesym value for identity orientation=    -20.39586826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00759329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55038288     iterations=    11 aa     -1.69284        -1.70628       -0.312757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50851001     iterations=     8 aa    -0.932331        -1.44481         1.43949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62097941     iterations=    16 aa     0.289453        0.844561         1.67252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59965869     iterations=    11 aa     0.498558        0.135525         2.53444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57552343     iterations=    12 aa     -1.63607       -0.460926E-02    0.147880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51688066     iterations=    14 aa     0.333201       -0.548936       -0.590536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41883833     iterations=     8 aa    -0.531437       -0.932489         2.24828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71914264     iterations=    13 aa     -1.90188        -2.69260         1.47647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40557680     iterations=    22 aa     -1.42808       -0.543440        -1.00150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64340842     iterations=    13 aa    -0.911678        -1.28168       -0.837796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64340842     iterations=    18 aa    -0.353551        -1.47569       -0.230199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71914264     iterations=    15 aa     -2.55406       -0.362739         1.28559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51289741     iterations=    12 aa     0.516227        -1.23544         1.22683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55038288     iterations=    11 aa     -2.48454       -0.575944       -0.794673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48553004     iterations=     6 aa    -0.669292        -1.29163        0.975113    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00759329     iterations=    18 aa    -0.622420       -0.716138        0.230630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63891273     iterations=    12 aa      2.04065         1.03722         1.51292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80792600     iterations=    28 aa      1.02387       -0.882779        -2.30848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71300018     iterations=     7 aa      1.12984        0.444233         1.76429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51315111     iterations=    14 aa      3.19196       -0.513642       -0.243023    
guidesymopt> BEST orientation guidesym value     -21.00759329     for aa    -0.6224198850       -0.7161378585        0.2306296016     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1344908     RMS=    0.6602204945E-02
guidesymcheck> mean and sd:         0.4681079345        0.3965738412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.6306888958        2.6306888958       -3.6688467106
guidesymcheck> mean and sd:         0.4614300328        0.3360985237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9434135572        4.5741024530       -3.6688467106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18154 E=    -119.906258956402     steps=   86 RMS= 0.61783E-02 Markov E=    -120.134490847733     t=     1112.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18155 E=    -120.437698077071     steps=   73 RMS= 0.75365E-02 Markov E=    -120.134490847733     t=     1112.9
guidesymopt> initial guidesym value for identity orientation=    -20.15878381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73343740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22341039     iterations=    13 aa     0.331030       -0.685793        0.804520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09155773     iterations=     8 aa     -2.21034         2.00203       -0.356930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22341039     iterations=    17 aa     0.642252E-01   -0.737554        0.113147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12005238     iterations=     9 aa      1.35072        -1.83995        -1.90232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41180514     iterations=    10 aa     -2.35276        0.705583       -0.582477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48025942     iterations=    15 aa      1.25882        0.347234         2.45330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22617010     iterations=    14 aa     -1.62520        0.439572       -0.403616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49722036     iterations=    11 aa     -1.47588         1.31931        -1.39529    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73343740     iterations=    26 aa     -1.61988         2.19564         1.37704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32180870     iterations=    15 aa     0.796016         1.85219         1.60453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61417083     iterations=    17 aa      1.58561        -1.46547       -0.259254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27794043     iterations=     7 aa      2.73093        -1.32878       -0.334326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49722036     iterations=     8 aa     0.135808         1.74314         1.95764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45266076     iterations=     6 aa      1.13091        0.988372E-01     1.57719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53802041     iterations=    12 aa     0.385718        -2.29870        0.980275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52526858     iterations=    12 aa    -0.157339        -2.33739        0.764649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35603049     iterations=    17 aa     -1.47330       -0.612831E-01    -1.33322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48882428     iterations=     9 aa    -0.370501E-01     2.24972        0.499993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41180514     iterations=    12 aa     -1.50602         2.30840        -1.08200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61417083     iterations=    11 aa      2.03010       -0.723533        0.209696    
guidesymopt> BEST orientation guidesym value     -20.73343740     for aa     -1.619877349         2.195636207         1.377042902     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4376981     RMS=    0.7536509575E-02
guidesymcheck> mean and sd:         0.4701959571        0.3647739699 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6062915077        1.6062915077       -3.6473271416
      57        1.9119760236        1.9119760236       -3.3067909846
guidesymcheck> suggest replacing atom       57 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18156 E=     -120.4391106071 steps=   43 RMS= 0.61912E-02                               t=     1113.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18157 E=     -119.8264110323 steps=   50 RMS= 0.62472E-02                               t=     1113.0
guidesymcheck> mean and sd:         0.4955682411        0.4034985951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.8314453520        3.7434213756       -3.1503159389
       4        1.9308686788        3.5371601865       -2.9486148759
guidesymcheck> suggest replacing atom        4 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18158 E=     -120.4384684650 steps=   34 RMS= 0.67779E-02                               t=     1113.0
guidesymcheck> suggest replacing atom       57 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18159 E=     -119.8129177305 steps=   71 RMS= 0.62437E-02                               t=     1113.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18160 E=    -120.166246528230     steps=   91 RMS= 0.63632E-02 Markov E=    -120.437698077071     t=     1113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18161 E=    -120.184993374229     steps=  101 RMS= 0.78811E-02 Markov E=    -120.437698077071     t=     1113.1
guidesymopt> initial guidesym value for identity orientation=    -20.22137176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24754211    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77669034     iterations=    13 aa     -1.74033         2.08057         1.37368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10240095     iterations=     8 aa     0.180148         1.99838       -0.989637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41027237     iterations=    12 aa     -2.11990       -0.558060        -1.14141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37109926     iterations=    20 aa     -1.26312         1.59449        -1.60578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34159154     iterations=     8 aa     0.140275         1.56962       -0.395577E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41210615     iterations=    13 aa    -0.975061        -1.76072       -0.500159E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17739021     iterations=    18 aa     0.879220         2.34013       -0.237265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54359642     iterations=    23 aa    -0.397388         2.22906       -0.877359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37109926     iterations=    10 aa     0.840199        -1.66287        -2.09368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29326517     iterations=    12 aa      1.50715         2.48199       -0.539377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02826604     iterations=     9 aa     -1.15040        0.457010       -0.622380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10240095     iterations=     8 aa    -0.324428         1.90320       -0.652997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55838651     iterations=     7 aa     0.519713        0.928705        -2.27505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26592447     iterations=     7 aa     0.588450        0.425732        0.593335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18020323     iterations=     8 aa    -0.753625       -0.887220       -0.733146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41210615     iterations=    10 aa      1.20431        0.325558        -1.42017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54359642     iterations=    15 aa      2.17680         1.97281        -1.59926    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77669034     iterations=    10 aa      1.08702         1.92757        0.278131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37109926     iterations=     7 aa      1.26345       -0.999727        -1.46880    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77669034     iterations=    13 aa     0.433603        -1.08185         2.08183    
guidesymopt> BEST orientation guidesym value     -20.77669034     for aa     0.4336031751        -1.081847296         2.081829627     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1849934     RMS=    0.7881122648E-02
guidesymcheck> mean and sd:         0.4816859253        0.3533888796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9842484789        1.9842484789       -3.5041437163
guidesymcheck> mean and sd:         0.4917237028        0.4238302254 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.8219719113        4.0248774774       -3.6137532527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18162 E=    -119.439025505555     steps=  142 RMS= 0.79302E-02 Markov E=    -120.184993374229     t=     1113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18163 E=    -118.876482624132     steps=  119 RMS= 0.54769E-02 Markov E=    -120.184993374229     t=     1113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18164 E=    -119.795244185630     steps=   59 RMS= 0.79000E-02 Markov E=    -120.184993374229     t=     1113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18165 E=    -119.525009775079     steps=  112 RMS= 0.70449E-02 Markov E=    -120.184993374229     t=     1113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18166 E=    -119.844995718981     steps=   97 RMS= 0.68670E-02 Markov E=    -120.184993374229     t=     1113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18167 E=    -120.308520776899     steps=  100 RMS= 0.79686E-02 Markov E=    -120.184993374229     t=     1113.5
guidesymopt> initial guidesym value for identity orientation=    -20.16446719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18888228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98601570     iterations=     8 aa     -1.42424         2.72213       -0.437058    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44032545     iterations=     9 aa     0.259207        0.817983        0.811951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34484224     iterations=    10 aa    -0.389719        0.616241       -0.716974    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87902716     iterations=    10 aa      1.43330         1.61492        0.510764E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14332735     iterations=     6 aa     0.857037         2.59518        0.138554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16632754     iterations=     8 aa     0.731853        0.800006        -1.29542    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46783259     iterations=    15 aa      1.36085        0.414934        0.115394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45587011     iterations=     8 aa      2.19006        0.266385        0.928311    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26009448     iterations=     7 aa      1.53825         2.34967        0.368494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43932522     iterations=     9 aa     -1.06502         1.87966       -0.502582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08170329     iterations=     6 aa    -0.422832        -1.76307        -1.14400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43932522     iterations=     7 aa      1.10375        0.931718E-01     1.28949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47654354     iterations=    15 aa      1.16998        0.386287         2.33430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23147002     iterations=     7 aa    -0.175733        -1.17941        0.273405    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87902716     iterations=    18 aa      2.31590       -0.914061        -1.23030    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87902716     iterations=    12 aa     -1.14256        0.402027        -2.05549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34484224     iterations=    12 aa    -0.600987        0.384074        0.121466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11535010     iterations=    12 aa      1.55902        -1.81716        -1.27236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42190932     iterations=     8 aa      2.05254       -0.273820         2.00274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20511847     iterations=     6 aa      2.56483       -0.341450E-01    0.182730    
guidesymopt> BEST orientation guidesym value     -20.87902716     for aa      1.433302694         1.614915164        0.5107642187E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3085208     RMS=    0.7968611474E-02
guidesymcheck> mean and sd:         0.4746960763        0.4025411050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2809183106        2.2809183106       -3.6592084390
guidesymcheck> mean and sd:         0.4650429110        0.3809585628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1688326174        3.4642670797       -3.4979799708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18168 E=    -120.347952921674     steps=  102 RMS= 0.66625E-02 Markov E=    -120.308520776899     t=     1113.6
guidesymopt> initial guidesym value for identity orientation=    -20.19190917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21019512    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24558653     iterations=     9 aa      1.73177       -0.975206        -1.27369    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55008749     iterations=    14 aa     0.464830E-01    -2.44556        0.692394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51598741     iterations=     8 aa     -1.49061        -2.25424        -1.11218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49735902     iterations=    15 aa    -0.970560        0.197010        0.730856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46864081     iterations=    11 aa     -1.01861       -0.722081         1.85190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46864081     iterations=    10 aa      2.13974        0.153479        0.590697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45122769     iterations=    10 aa     -1.45933         1.25494        -1.35206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50101376     iterations=    14 aa      1.20585       -0.698379        -2.49319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31396512     iterations=    12 aa     -1.97758        0.256199       -0.909010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15624864     iterations=     6 aa      2.28183         1.08469        0.565166E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24558653     iterations=    10 aa      1.38210        -1.73450        -1.72455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12791275     iterations=    10 aa     -1.19317        0.708111       -0.287410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14120598     iterations=     9 aa     -2.13558        0.992080         1.07800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41867405     iterations=     8 aa     -2.25232       -0.136375        -2.22211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47121762     iterations=     7 aa     0.668433       -0.788106       -0.480890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51598741     iterations=    15 aa     0.133595        0.901129        -1.60080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51598741     iterations=    10 aa    -0.834956        0.210166         1.16632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21677056     iterations=    13 aa    -0.250733        0.517661        -2.70601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47121762     iterations=    10 aa     -2.22044       -0.173830        0.786886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12601322     iterations=     8 aa      1.78025        -1.47772        -1.08257    
guidesymopt> BEST orientation guidesym value     -20.55008749     for aa     0.4648295471E-01    -2.445564740        0.6923941253     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3479529     RMS=    0.6662482957E-02
guidesymcheck> mean and sd:         0.5217313910        0.4131473207 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.9879665085        1.9879665085       -3.5335759770
guidesymcheck> mean and sd:         0.5123644161        0.4102904611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.9511454464        3.4984479702       -3.6315277453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18169 E=    -120.171515735469     steps=  107 RMS= 0.65831E-02 Markov E=    -120.347952921674     t=     1113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18170 E=    -119.434568985799     steps=   70 RMS= 0.72841E-02 Markov E=    -120.347952921674     t=     1113.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18171 E=    -119.217882243479     steps=  106 RMS= 0.53184E-02 Markov E=    -120.347952921674     t=     1113.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18172 E=    -120.283613876177     steps=   70 RMS= 0.79832E-02 Markov E=    -120.347952921674     t=     1113.9
guidesymopt> initial guidesym value for identity orientation=    -20.07531331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67505265    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27880313     iterations=     9 aa     0.580384        0.241476        0.103052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48989551     iterations=    17 aa      1.33420         2.15142        -1.20977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43922432     iterations=    11 aa    -0.731845        -1.63035         2.66695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35379930     iterations=     9 aa     -1.26093         1.05870        -1.96248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55982189     iterations=     9 aa      2.13773       -0.441566        -1.25535    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67505265     iterations=    10 aa    -0.171948        -1.05708         1.01794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67163759     iterations=    11 aa     0.585416        -2.31465         2.04609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47346137     iterations=    14 aa      2.41184       -0.105541        0.809197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23432143     iterations=    18 aa    -0.542606        0.109130        0.147854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17965769     iterations=    13 aa    -0.339403       -0.456203       -0.779363    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67505265     iterations=    15 aa     -1.20511        0.397642        -2.08751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34339904     iterations=    13 aa    -0.385644       -0.184871        0.643559    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67505265     iterations=    10 aa      1.46690         1.53359       -0.492555E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67163759     iterations=    25 aa     0.102667         1.79064         1.99760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67163759     iterations=    12 aa    -0.568521         2.32237        -2.04899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55982189     iterations=    17 aa    -0.324956E-01     2.09048         1.02012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55416820     iterations=    18 aa     0.188031E-01     1.08501        -1.81225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24022370     iterations=    10 aa     -1.40357        -1.21439        -2.34782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07199768     iterations=    20 aa     0.798226E-01    0.229066         1.17538    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67505265     iterations=    12 aa     -1.19369        0.263899        -1.91418    
guidesymopt> BEST orientation guidesym value     -20.67505265     for aa     -1.205112301        0.3976416294        -2.087512691     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2836139     RMS=    0.7983187935E-02
guidesymcheck> mean and sd:         0.5282587832        0.3900491949 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.7785720058        1.7785720058       -3.5045600608
      15        2.2318525138        2.2318525138       -3.5610466024
guidesymcheck> suggest replacing atom       15 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18173 E=     -120.2846786490 steps=   80 RMS= 0.73642E-02                               t=     1114.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18174 E=     -119.1842542591 steps=   74 RMS= 0.79623E-02                               t=     1114.0
guidesymcheck> mean and sd:         0.5157699415        0.3185696984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5177740954        1.9747713156       -3.0212203771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18175 E=    -119.488123473050     steps=  173 RMS= 0.77097E-02 Markov E=    -120.283613876177     t=     1114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18176 E=    -120.286752112617     steps=   76 RMS= 0.58939E-02 Markov E=    -120.283613876177     t=     1114.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.07081297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83787604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67135552     iterations=    13 aa     -1.38001         1.44019        -1.48631    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83787604     iterations=    18 aa    -0.941702       -0.463023       -0.691922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57173486     iterations=    11 aa     0.347600E-01     1.24770        -1.98716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14900790     iterations=     8 aa     -2.02604        -2.58145       -0.131190    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61204349     iterations=    13 aa     0.289784       -0.388553       -0.124472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67135552     iterations=    13 aa    -0.815596        -1.72577         1.26227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79513077     iterations=     9 aa     0.529471        0.595847       -0.462525E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79513077     iterations=     9 aa     0.951412E-01    -2.46137        0.699836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33126268     iterations=     9 aa      1.11145         1.82607        -1.55000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33126268     iterations=    10 aa      1.57280        0.158614         1.74183    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83787604     iterations=     9 aa     0.109761         2.22162        0.791703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30254050     iterations=    12 aa     0.229944         1.43479        -1.53379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57173486     iterations=    10 aa     0.512233        -2.23128       -0.973862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57173486     iterations=    20 aa    -0.959148        0.368525        0.220887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20286645     iterations=    12 aa    -0.463079         1.56271         2.14371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61204349     iterations=     8 aa     -2.73817       -0.918689        0.662461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35002944     iterations=    11 aa     0.446164        -1.01891        -2.70118    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83787604     iterations=    15 aa     -1.71945         1.99577         1.47220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57173486     iterations=     8 aa      2.13714        0.815808        0.969502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57173486     iterations=    13 aa    -0.575407        0.899927       -0.932895    
guidesymopt> BEST orientation guidesym value     -20.83787604     for aa    -0.9417023167       -0.4630229494       -0.6919219009     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2867521     RMS=    0.5893899824E-02
guidesymcheck> mean and sd:         0.4990430421        0.3989611809 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.8194527219        1.8194527219       -3.4833060920
      15        1.9844901536        1.9844901536       -3.5518969140
guidesymcheck> suggest replacing atom       15 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18177 E=     -120.2758542798 steps=   63 RMS= 0.79796E-02                               t=     1114.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18178 E=     -119.1971854290 steps=   53 RMS= 0.79344E-02                               t=     1114.3
guidesymcheck> mean and sd:         0.4730647992        0.3263857087 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18179 E=    -118.621589921716     steps=  121 RMS= 0.76238E-02 Markov E=    -120.286752112617     t=     1114.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18180 E=    -119.950796330207     steps=  122 RMS= 0.69846E-02 Markov E=    -120.286752112617     t=     1114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18181 E=    -120.203372659389     steps=  128 RMS= 0.67325E-02 Markov E=    -120.286752112617     t=     1114.5
guidesymopt> initial guidesym value for identity orientation=    -20.32017309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97887281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35484868     iterations=     9 aa    -0.958998E-01    -2.61755       -0.447272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90067394     iterations=    11 aa    -0.437566        0.950800        -1.04380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14130816     iterations=     7 aa     0.183264        -1.63544        -1.79477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90067394     iterations=    16 aa     -1.04008        0.304536E-01    0.983110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38548950     iterations=    10 aa    -0.192055         1.41092       -0.494655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42849822     iterations=    17 aa      2.79280       -0.555899E-01   -0.160872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96666322     iterations=     9 aa     -1.05284       -0.284358         1.90910    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97887281     iterations=    12 aa    -0.707549       -0.822528       -0.379715E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37460326     iterations=     8 aa     0.257788         3.08733       -0.120054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90067394     iterations=    19 aa     -1.03246        0.663509E-01    0.919779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24915683     iterations=    11 aa     0.461615       -0.247776        -2.78963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71159329     iterations=    14 aa    -0.317885        0.932368         1.79134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60568467     iterations=    12 aa     0.830850       -0.110243E-01    -1.42649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56371703     iterations=    10 aa     -1.27370         1.73690       -0.398267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55429928     iterations=     7 aa      1.33355         2.02872        -1.13693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71159329     iterations=    11 aa      1.02999       -0.222024        -2.13232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71159329     iterations=    28 aa     -1.60027        -1.64962       -0.141652    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97887281     iterations=    12 aa     -2.69421         1.20849         1.71650    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96666322     iterations=    14 aa     -1.05525       -0.495887         2.21899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38548950     iterations=    11 aa    -0.640931         1.25158        0.650854E-01
guidesymopt> BEST orientation guidesym value     -20.97887281     for aa     -2.694214143         1.208494875         1.716504191     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2033727     RMS=    0.6732546577E-02
guidesymcheck> mean and sd:         0.4425213733        0.3371686847 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4789877826        1.4789877826       -3.5525445498
guidesymcheck> mean and sd:         0.4978817979        0.4989024721 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        2.1911825176        3.6701703002       -3.5525445498
       2        2.8810652549        3.3357604976       -3.5411499717
guidesymcheck> suggest replacing atom        2 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18182 E=     -120.2028801190 steps=   37 RMS= 0.70916E-02                               t=     1114.5
guidesymcheck> suggest replacing atom       64 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18183 E=     -118.9344255869 steps=   65 RMS= 0.73116E-02                               t=     1114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18184 E=    -119.325763843971     steps=  155 RMS= 0.64819E-02 Markov E=    -120.203372659389     t=     1114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18185 E=    -119.781912467629     steps=  130 RMS= 0.78960E-02 Markov E=    -120.203372659389     t=     1114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18186 E=    -120.342536144875     steps=   64 RMS= 0.71336E-02 Markov E=    -120.203372659389     t=     1114.8
guidesymopt> initial guidesym value for identity orientation=    -20.32459429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78857717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68347084     iterations=    20 aa    -0.718762         1.72209       -0.261011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72227415     iterations=    20 aa      1.41796       -0.810006E-01   -0.387245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32180914     iterations=    10 aa     -3.07470        0.103207        0.558006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30208988     iterations=    10 aa    -0.361929       -0.681367E-01   -0.231355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72227415     iterations=    24 aa    -0.578372        -1.94767         1.54352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72175034     iterations=    21 aa     0.941924       -0.692957E-01    -1.77662    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85045296     iterations=    20 aa    -0.855885        0.376124        0.607397    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90721681     iterations=    11 aa    -0.615713        -2.44854        -1.29584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72175034     iterations=    16 aa     0.645552        0.507428       -0.394014    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90721681     iterations=    13 aa      1.57791         2.21927         1.47227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72227415     iterations=    19 aa    -0.591044        -1.93947         1.53476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31551360     iterations=     9 aa    -0.434430         1.13125        0.228573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85045296     iterations=     9 aa      2.37055        0.643693         1.02742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58697735     iterations=    10 aa     -2.20318        -1.29024         1.33426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58697735     iterations=    15 aa    -0.934360         1.96556       -0.418580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27227205     iterations=     7 aa     -1.97785       -0.443480E-01     1.67824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68347084     iterations=    12 aa      2.14669         1.35248        -1.89582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39493292     iterations=     9 aa    -0.303798         1.51317        0.148490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30208988     iterations=     7 aa    -0.346308       -0.123126        0.761679E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72175034     iterations=    12 aa     0.980014       -0.311154        -2.20327    
guidesymopt> BEST orientation guidesym value     -20.90721681     for aa      1.577911606         2.219271382         1.472274154     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3425361     RMS=    0.7133582988E-02
guidesymcheck> mean and sd:         0.4477709588        0.3384906049 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6363902161        1.6363902161       -3.6134258310
      39        2.0782559224        2.0782559224       -3.6529094464
guidesymcheck> suggest replacing atom       39 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18187 E=     -119.7974574275 steps=  107 RMS= 0.71797E-02                               t=     1114.9
guidesymcheck> suggest replacing atom       57 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18188 E=     -119.3100909634 steps=   74 RMS= 0.63741E-02                               t=     1114.9
guidesymcheck> mean and sd:         0.4810629449        0.3311942708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6105967008        2.3970779389       -3.1903877941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18189 E=    -120.061688399380     steps=  126 RMS= 0.73078E-02 Markov E=    -120.342536144875     t=     1115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18190 E=    -120.689788827712     steps=   78 RMS= 0.73331E-02 Markov E=    -120.342536144875     t=     1115.0
guidesymopt> initial guidesym value for identity orientation=    -19.96491837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33792075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19630238     iterations=     8 aa     0.647665        0.408947         2.55599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20570120     iterations=    11 aa     -1.23359         2.48843        0.270612    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50861542     iterations=    26 aa     0.680253         1.35625        -2.31863    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52209351     iterations=    10 aa      1.47894         1.41071       -0.150118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17395024     iterations=    11 aa     -1.11606         2.08684        0.262384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33792075     iterations=    13 aa    -0.148739        -2.09785        0.688997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09998467     iterations=    13 aa      1.76057       -0.188336       -0.372042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97424196     iterations=     7 aa     0.231505        -1.60047        -1.23954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19630238     iterations=    11 aa     0.198776       -0.551215       -0.901896    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56883907     iterations=    18 aa     -1.00105         1.93415       -0.226991E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50861542     iterations=     8 aa    -0.136567         1.23928        -1.36723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44400214     iterations=    13 aa    -0.573332        -1.33271        -1.66136    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60719584     iterations=     7 aa     -1.01482       -0.454191         1.79410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43154979     iterations=     8 aa      1.04448        -1.32751        -1.75913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43436053     iterations=     8 aa     -1.74785       -0.983279        0.181527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03574514     iterations=     8 aa      1.26401       -0.855054         1.59985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48947804     iterations=     8 aa     -1.10546       -0.629896       -0.712441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33792075     iterations=    11 aa    -0.539069        -1.98954        0.453446    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60719584     iterations=    20 aa      2.19504         1.02413         1.05010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52209351     iterations=    10 aa    -0.679079         2.17433         1.17031    
guidesymopt> BEST orientation guidesym value     -20.60719584     for aa     -1.014818568       -0.4541908158         1.794100753     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6897888     RMS=    0.7333106395E-02
guidesymcheck> mean and sd:         0.5111724776        0.4008966772 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.9661721384        1.9661721384       -3.7844022071
      35        2.0018862293        2.0018862293       -3.5427250094
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18191 E=     -119.8194195777 steps=  111 RMS= 0.52926E-02                               t=     1115.1
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18192 E=     -118.8158341961 steps=   61 RMS= 0.72682E-02                               t=     1115.2
guidesymcheck> mean and sd:         0.5157913023        0.4044611770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.2989378855        3.0376529045       -2.5940221640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18193 E=    -119.256702039841     steps=  102 RMS= 0.67946E-02 Markov E=    -120.689788827712     t=     1115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18194 E=    -120.782144842251     steps=   76 RMS= 0.79920E-02 Markov E=    -120.689788827712     t=     1115.3
guidesymopt> initial guidesym value for identity orientation=    -20.08828972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34870042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57875039     iterations=     8 aa      1.23504        0.165138         1.95000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19867958     iterations=    12 aa     -1.24264       -0.910207        -1.16008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34566302     iterations=    11 aa      2.36510       -0.696275         1.00913    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51862554     iterations=    14 aa     -1.03094       -0.742409E-01     1.12954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30785709     iterations=     9 aa     0.223234        -3.35346        0.782053E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10786372     iterations=    11 aa     -1.74409        0.659482         2.02256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20402317     iterations=    11 aa    -0.301268        -1.20275       -0.502460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51862554     iterations=    21 aa    -0.891792        0.396574        0.232518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38333434     iterations=    19 aa     -2.33415         1.30333        -1.62522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41538840     iterations=     8 aa      1.13651       -0.238499       -0.995441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38333434     iterations=    11 aa    -0.150770         1.15671         1.16320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46962741     iterations=    13 aa     -1.45809       -0.162623E-01    -1.46820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44557405     iterations=    11 aa     0.681291        0.979123        -2.57991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52634289     iterations=    11 aa     0.919845       -0.161898        -1.82547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38333434     iterations=     9 aa     -1.77187        -1.13207       -0.590908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20304322     iterations=     8 aa      3.09684       -0.941029       -0.232377E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24102146     iterations=    13 aa     -1.76934         1.83053       -0.436312E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49526457     iterations=     8 aa      1.20439       -0.572633         1.19440    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57875039     iterations=    11 aa     -1.94930        0.951105        0.593102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21397276     iterations=    11 aa     -1.69986         1.80801         1.08000    
guidesymopt> BEST orientation guidesym value     -20.57875039     for aa     -1.949295106        0.9511046709        0.5931017903     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7821448     RMS=    0.7991983741E-02
guidesymcheck> mean and sd:         0.5143499571        0.3769625945 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.0444969519        2.0444969519       -3.7171437272
guidesymcheck> mean and sd:         0.5132868866        0.3372584005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18195 E=    -118.610499551699     steps=  124 RMS= 0.71762E-02 Markov E=    -120.782144842251     t=     1115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18196 E=    -119.978087198489     steps=  106 RMS= 0.79411E-02 Markov E=    -120.782144842251     t=     1115.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18197 E=    -120.462786323538     steps=   96 RMS= 0.64293E-02 Markov E=    -120.782144842251     t=     1115.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18198 E=    -119.930562783553     steps=   60 RMS= 0.58897E-02 Markov E=    -120.782144842251     t=     1115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18199 E=    -119.248656423473     steps=  113 RMS= 0.73906E-02 Markov E=    -120.782144842251     t=     1115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18200 E=    -119.930340945078     steps=   50 RMS= 0.59219E-02 Markov E=    -120.782144842251     t=     1115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18201 E=    -118.989136542828     steps=  106 RMS= 0.79135E-02 Markov E=    -120.782144842251     t=     1115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18202 E=    -119.294257981249     steps=   93 RMS= 0.75200E-02 Markov E=    -120.782144842251     t=     1115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18203 E=    -120.644102057364     steps=   64 RMS= 0.75628E-02 Markov E=    -120.782144842251     t=     1115.8
guidesymopt> initial guidesym value for identity orientation=    -20.36521801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37939576    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51720985     iterations=     8 aa    -0.340635         2.00745         1.15335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36685219     iterations=     9 aa      1.24805        0.686533        0.502746    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52240715     iterations=     5 aa      1.22493         1.96318        0.341145    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52240715     iterations=    15 aa     -1.80499         2.22051         1.29785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55881184     iterations=     7 aa    -0.954232         2.46997        -1.69702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35914385     iterations=     7 aa    -0.973376         1.07396         2.15585    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56186070     iterations=    15 aa      1.72746         2.08245         1.44000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22973465     iterations=    11 aa     -1.79393        0.969369         1.82567    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57424572     iterations=    11 aa     -1.11634         2.16171         1.37972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22973465     iterations=     8 aa     -1.02313         1.46414         1.20837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35914385     iterations=    11 aa      1.33928        0.366713E-01    -1.80551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28844655     iterations=     9 aa     0.298851       -0.341785E-02    -1.03190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04418961     iterations=    12 aa     -1.89960       -0.313082         1.24920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09768525     iterations=    11 aa      1.55891        0.570574         1.33984    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58934218     iterations=    13 aa    -0.714593        -1.01936        -2.05009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10771393     iterations=     8 aa      1.19627        0.822045         1.21681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57424572     iterations=    13 aa    -0.267878        -1.09577        0.924104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56186070     iterations=    14 aa      1.30278        -1.75288       -0.367413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28844655     iterations=     7 aa     -2.10619         2.19199       -0.422799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51720985     iterations=    14 aa      1.38886        -2.61703        -2.04665    
guidesymopt> BEST orientation guidesym value     -20.58934218     for aa    -0.7145934127        -1.019362430        -2.050092600     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6441021     RMS=    0.7562807047E-02
guidesymcheck> mean and sd:         0.5041085423        0.3636953069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5003978335        0.3764294369 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.6931991221        2.8919480759       -3.7856495379
      64        1.7029926459        1.8290585608       -3.6509073933
guidesymcheck> suggest replacing atom       64 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18204 E=     -119.6802209635 steps=   78 RMS= 0.66772E-02                               t=     1115.9
guidesymcheck> suggest replacing atom        4 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18205 E=     -120.4625087118 steps=  176 RMS= 0.59352E-02                               t=     1115.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18206 E=    -120.292471366552     steps=  113 RMS= 0.67078E-02 Markov E=    -120.644102057364     t=     1116.0
guidesymopt> initial guidesym value for identity orientation=    -20.07595377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26515880    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18951052     iterations=    10 aa     -1.94900       -0.481291        -1.74816    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27799978     iterations=     8 aa     0.699394         2.14558         1.08234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12055598     iterations=    13 aa    -0.861316       -0.146222         1.43982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19423298     iterations=    11 aa     -1.04073       -0.150826         1.88844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12055598     iterations=    17 aa      1.32850        -1.97244       -0.372424    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29429830     iterations=     8 aa    -0.526157        0.683316         1.92183    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45581487     iterations=    16 aa    -0.528245       -0.984039        -1.75047    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14717525     iterations=    10 aa     -2.45376        0.897316         1.61757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25286503     iterations=     7 aa    -0.530696        -2.12760         1.08369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27895968     iterations=     6 aa      2.06467        -1.20203        -1.74160    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45519447     iterations=    15 aa    -0.133632        -1.07152         1.11116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29429830     iterations=    18 aa    -0.236980        0.744998         1.26663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21385525     iterations=     9 aa    -0.494499E-01   -0.705418         1.19048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03922861     iterations=    12 aa     0.920712        0.954377        0.885795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29892466     iterations=    17 aa     0.653331        -3.30056        0.518080E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87514191     iterations=     8 aa     0.444493E-01     1.08650        0.357905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21385525     iterations=    13 aa    -0.110497         2.58167        0.595644    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18030022     iterations=     7 aa     -2.61838        -1.15697       -0.612019E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03922861     iterations=     8 aa    -0.948851        -1.78065         1.06637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90470080     iterations=     7 aa      1.63432       -0.362564        0.637607    
guidesymopt> BEST orientation guidesym value     -20.45581487     for aa    -0.5282449191       -0.9840385857        -1.750466586     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2924714     RMS=    0.6707829648E-02
guidesymcheck> mean and sd:         0.5579825899        0.4854237074 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5658963273        0.5112705149 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.6175851668        2.8441508988       -3.4856041627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18207 E=    -120.293498132154     steps=   63 RMS= 0.61278E-02 Markov E=    -120.292471366552     t=     1116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18208 E=    -120.249560770091     steps=   64 RMS= 0.53858E-02 Markov E=    -120.293498132154     t=     1116.1
guidesymopt> initial guidesym value for identity orientation=    -19.90803015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32333743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10968841     iterations=     8 aa     0.187728        -1.38744         1.51481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16427648     iterations=    23 aa      2.27832       -0.300834        -1.12856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91933478     iterations=     4 aa     0.985741E-02     2.09632        -2.28681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02051790     iterations=    14 aa     -2.16520        0.812029         1.23835    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46390724     iterations=    13 aa     -1.89892         1.13267        0.595377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04247283     iterations=     9 aa     -2.52888         2.04388       -0.180742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32333743     iterations=    17 aa     0.658165E-01     1.23431        -1.71363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28315640     iterations=     9 aa     0.769988        0.865870        0.783927    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46390724     iterations=    14 aa     -2.07571        0.868643        0.748916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06538842     iterations=    15 aa      1.19570        -1.85493         1.55199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10968841     iterations=    11 aa    -0.838076       -0.918391        0.219815E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09217690     iterations=     8 aa    -0.171778       -0.180692        -1.99161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96860098     iterations=    14 aa      1.15917        -1.67243        -1.06252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04247283     iterations=     5 aa     0.108982        -2.98031       -0.208342E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96860098     iterations=     8 aa    -0.875023         1.03577        -1.20472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99196513     iterations=     8 aa     0.717244        -1.01634         1.58370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06538842     iterations=    14 aa     -1.65774       -0.913967       -0.612048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96129459     iterations=    20 aa    -0.827208         2.41414       -0.137036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00133939     iterations=     9 aa     0.232745       -0.365312        -2.61248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28805159     iterations=     7 aa    -0.145300E-01    0.778490        0.709463    
guidesymopt> BEST orientation guidesym value     -20.46390724     for aa     -2.075708839        0.8686430155        0.7489155442     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2495608     RMS=    0.5385823029E-02
guidesymcheck> mean and sd:         0.5160008387        0.3911374892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7747972689        1.7747972689       -3.5705109522
guidesymcheck> mean and sd:         0.4911559584        0.3779219113 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.8061509070        2.2453844373       -3.7572154519
      64        2.0005356207        3.5749131895       -3.4610804527
guidesymcheck> suggest replacing atom       64 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18209 E=     -118.6671324675 steps=   64 RMS= 0.68746E-02                               t=     1116.2
guidesymcheck> suggest replacing atom       35 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18210 E=     -119.7842919725 steps=   66 RMS= 0.67596E-02                               t=     1116.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18211 E=    -120.452737780474     steps=  123 RMS= 0.72447E-02 Markov E=    -120.249560770091     t=     1116.3
guidesymopt> initial guidesym value for identity orientation=    -20.09596385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47653959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72227150     iterations=     9 aa    -0.111388         1.07594        0.438934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25025333     iterations=     9 aa    -0.319124         1.16637        -1.28243    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47653959     iterations=     6 aa     -1.57976        -2.24759        -1.29850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36991877     iterations=    21 aa     0.137700        -1.13577         1.73327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32082856     iterations=     7 aa     0.767150        0.982031         2.80155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99619135     iterations=     8 aa     -1.28710        0.808713         1.06726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39015153     iterations=    14 aa     0.288711E-02   -0.125719       -0.204263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18120056     iterations=    11 aa    -0.646670       -0.798767       -0.658204    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36991877     iterations=    38 aa    -0.901512       -0.436540       -0.521122    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18120056     iterations=    12 aa     0.854017       -0.871484         1.96890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33580714     iterations=     9 aa      1.24348        -2.33334         1.07689    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08852937     iterations=    12 aa     0.906557        -1.64296        -1.77942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36991877     iterations=    24 aa     0.317205         2.24174        0.781760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08852937     iterations=    10 aa      1.41880       -0.804782       -0.982790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02643053     iterations=    19 aa    -0.622783       -0.239297         1.02314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33580714     iterations=    18 aa    -0.902458        0.838815         2.82369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32082856     iterations=    23 aa     0.494998       -0.692069       -0.616764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13428099     iterations=     4 aa     -1.77298       -0.665870        0.253094    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49782450     iterations=     8 aa     0.466918       -0.929534       -0.153202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18022475     iterations=    13 aa    -0.586173         1.18328        -1.62421    
guidesymopt> BEST orientation guidesym value     -20.49782450     for aa     0.4669181893       -0.9295342534       -0.1532022357     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4527378     RMS=    0.7244690898E-02
guidesymcheck> mean and sd:         0.4575478236        0.3847902065 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5186077390        0.4397031330 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18212 E=    -119.490018784589     steps=   86 RMS= 0.78553E-02 Markov E=    -120.452737780474     t=     1116.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18213 E=    -120.457021345022     steps=   64 RMS= 0.66430E-02 Markov E=    -120.452737780474     t=     1116.4
guidesymopt> initial guidesym value for identity orientation=    -20.06627628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45541502    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45367880     iterations=     9 aa    -0.852810E-01     2.16713       -0.599470    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39295943     iterations=    10 aa     0.530044        -1.07729         2.13947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39295943     iterations=    10 aa     -1.16450         2.24330         1.22392    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45541502     iterations=    14 aa     0.915352         1.01532        -2.78336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82297907     iterations=     5 aa    -0.149403       -0.712948       -0.662421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72341802     iterations=    10 aa      1.43881       -0.459594        0.366140    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45367880     iterations=     9 aa      2.08795         1.61716        -1.48970    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82297907     iterations=     8 aa     0.978385       -0.673600E-01     2.57060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82297907     iterations=    12 aa     -1.03137       -0.220186        -2.81848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23381585     iterations=    11 aa     -1.57550         1.91568       -0.452476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26277048     iterations=    20 aa     0.210694E-02    -2.42149         1.26561    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45541502     iterations=    16 aa     0.457258         1.07058        -2.22499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12464095     iterations=    11 aa     -1.06276         1.22438        -1.67053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03619084     iterations=    10 aa      1.17715        -1.29165        -1.45398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84401009     iterations=     8 aa     0.361448       -0.798861E-01    -2.55793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12464095     iterations=    11 aa     -1.30307        0.703928        -1.10452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20666247     iterations=    16 aa    -0.780003         2.07100        0.725401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38750254     iterations=    16 aa    -0.476203        0.921911         2.21431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21410847     iterations=    15 aa      1.83341       -0.879763        0.166581    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45541502     iterations=    10 aa      2.36974        0.832730E-01    0.828237    
guidesymopt> BEST orientation guidesym value     -20.45541502     for aa      2.369743105        0.8327302789E-01    0.8282366466     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4570213     RMS=    0.6642980526E-02
guidesymcheck> mean and sd:         0.4818406781        0.3227365699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4994098759        1.4994098759       -3.2404691108
guidesymcheck> mean and sd:         0.5279659528        0.3860005664 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18214 E=    -120.296623769288     steps=  139 RMS= 0.75546E-02 Markov E=    -120.457021345022     t=     1116.5
guidesymopt> initial guidesym value for identity orientation=    -19.90106172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32094945    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34502077     iterations=    12 aa    -0.533897        0.718271       -0.215119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17238077     iterations=    15 aa      2.35721        -1.71424         1.74752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02697083     iterations=    10 aa     0.234767       -0.223281        0.231673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33658650     iterations=     9 aa    -0.634265        -1.06623        -2.02082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30808576     iterations=    20 aa      1.00109       -0.340861        -2.13797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84972571     iterations=     8 aa     -2.34215       -0.332108E-01    -1.72183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08748145     iterations=    14 aa    -0.403905       -0.905639       -0.326828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84972571     iterations=     8 aa     0.673010         1.12477       -0.611363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33658650     iterations=    14 aa    -0.923293         1.92372       -0.168164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32094945     iterations=    17 aa      2.01591         2.12530        -1.23611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30808576     iterations=    10 aa    -0.701484        -2.22682        0.449916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32094945     iterations=    13 aa     0.258372E-01     2.50696       -0.810086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11163522     iterations=     8 aa      1.94952       -0.743165        0.256102    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.34502077     iterations=     8 aa     0.780036E-01    -2.36443       -0.748222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84972571     iterations=    11 aa     0.172816         1.27508        0.813247E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85743272     iterations=    10 aa    -0.173439         2.14717         1.17957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32094945     iterations=    18 aa     0.889720        0.539318         2.34108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30808576     iterations=    19 aa    -0.841574        0.908942         2.73084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17238077     iterations=    12 aa     -2.09924       -0.242172       -0.717206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33658650     iterations=    14 aa      1.15637       -0.676247E-01     1.66521    
guidesymopt> BEST orientation guidesym value     -20.34502077     for aa    -0.5338965376        0.7182709767       -0.2151187443     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2966238     RMS=    0.7554595110E-02
guidesymcheck> mean and sd:         0.4933968001        0.3641866383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.0203864891        2.0203864891       -3.5404661045
guidesymcheck> mean and sd:         0.4797696877        0.3021660228 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18215 E=    -118.959124684731     steps=  104 RMS= 0.79802E-02 Markov E=    -120.296623769288     t=     1116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18216 E=    -120.170611080420     steps=   90 RMS= 0.56865E-02 Markov E=    -120.296623769288     t=     1116.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18217 E=    -120.360772442276     steps=  123 RMS= 0.52660E-02 Markov E=    -120.296623769288     t=     1116.8
guidesymopt> initial guidesym value for identity orientation=    -19.57173277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18077672    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35322190     iterations=    14 aa    -0.379305        0.835317       -0.544152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29163624     iterations=    13 aa     -1.99164       -0.625839       -0.459545    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35322190     iterations=    18 aa     0.379907        -2.27363       -0.588902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72004857     iterations=     7 aa      2.07259         1.65644        0.652502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68462747     iterations=    13 aa    -0.752932E-01     1.88776        -1.23626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85758064     iterations=    15 aa      1.22514        -1.55103        0.272097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68417837     iterations=     8 aa    -0.126306       -0.780894E-01     1.41618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72714656     iterations=    10 aa    -0.387554         1.34225        -1.87240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69812979     iterations=     8 aa      1.52072        0.194754        -1.14358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29163624     iterations=    12 aa     0.935488        0.558185       -0.251482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71521978     iterations=    10 aa     0.660816E-01   -0.154456       -0.117246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15403522     iterations=    10 aa     0.640200        -3.05473        -1.41967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30989198     iterations=     6 aa      1.27295        0.449514         2.35771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30989198     iterations=    22 aa     0.360817       -0.956397       -0.405451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30989198     iterations=    17 aa     -2.36267       -0.193116E-01     1.10195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30989198     iterations=    13 aa     -1.70075         1.31826        0.385690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71521978     iterations=     9 aa     0.186898       -0.429386E-01     1.75926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68611457     iterations=     9 aa     -2.16885       -0.392879E-01     2.06979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29163624     iterations=    21 aa     -1.70532         2.06586        -1.61676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92222668     iterations=    11 aa     -1.57472       -0.494663        -1.71960    
guidesymopt> BEST orientation guidesym value     -20.35322190     for aa    -0.3793049184        0.8353174911       -0.5441518836     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3607724     RMS=    0.5265978956E-02
guidesymcheck> mean and sd:         0.4678153764        0.3534874886 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.8530076375        1.8530076375       -3.6792814307
guidesymcheck> mean and sd:         0.5037436458        0.3952654571 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.8323133206        2.8955388659       -4.0502749935
      23        1.8349426765        2.2437148655       -3.1853389306
guidesymcheck> suggest replacing atom       23 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18218 E=     -120.0604246929 steps=   63 RMS= 0.69755E-02                               t=     1116.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18219 E=     -118.9327383821 steps=   74 RMS= 0.61277E-02                               t=     1116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18220 E=    -119.473241945069     steps=  141 RMS= 0.79935E-02 Markov E=    -120.360772442276     t=     1116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18221 E=    -120.140613232217     steps=   69 RMS= 0.74697E-02 Markov E=    -120.360772442276     t=     1117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18222 E=    -120.359811002567     steps=   61 RMS= 0.69945E-02 Markov E=    -120.360772442276     t=     1117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18223 E=    -120.335611233463     steps=  182 RMS= 0.72537E-02 Markov E=    -120.359811002567     t=     1117.1
guidesymopt> initial guidesym value for identity orientation=    -19.83859232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51335068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28764429     iterations=    16 aa    -0.945287       -0.158469       -0.908191    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51398811     iterations=    15 aa    -0.263737         1.03319         1.84122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87420669     iterations=     9 aa    -0.292754        0.265645E-01     1.07210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28764429     iterations=     8 aa      1.50780         1.63659        0.186873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06261214     iterations=    10 aa      1.65093        0.450821        0.412526    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53422232     iterations=    15 aa    -0.884200        0.122589         1.01049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51398811     iterations=     9 aa     0.419025        -2.39330        0.944780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04161166     iterations=     6 aa    -0.154563        -1.53695       -0.349790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51758304     iterations=    11 aa      1.16575       -0.339462E-01     1.72220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51398811     iterations=    16 aa     0.555753        -2.39067        0.992655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97062303     iterations=    20 aa    -0.779614         1.26738         1.21616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51758304     iterations=    12 aa      1.68069         1.91674        -1.35974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84584682     iterations=     8 aa      1.07463         1.31195        0.381312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51398811     iterations=    20 aa    -0.863282        0.978249         2.66415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04161166     iterations=     8 aa      2.27081        0.686999         2.42334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01821379     iterations=     9 aa     -1.84047        0.578407E-01    -2.28067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51758304     iterations=    13 aa     -2.37524       -0.730003E-01     1.11442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00380188     iterations=     9 aa      1.81339       -0.866244         1.24626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29523436     iterations=    16 aa     0.359851         2.80406       -0.967360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51398811     iterations=     8 aa    -0.981868        -2.02953        0.324436    
guidesymopt> BEST orientation guidesym value     -20.53422232     for aa    -0.8841995302        0.1225885260         1.010489977     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3356112     RMS=    0.7253685886E-02
guidesymcheck> mean and sd:         0.5320977548        0.4684501396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.2112786181        2.2112786181       -3.6324066166
guidesymcheck> mean and sd:         0.4824156272        0.3494004022 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5727096231        3.7839882412       -3.6324066166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18224 E=    -119.372954915575     steps=   79 RMS= 0.78913E-02 Markov E=    -120.335611233463     t=     1117.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18225 E=    -120.335215214699     steps=   90 RMS= 0.79388E-02 Markov E=    -120.335611233463     t=     1117.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18226 E=    -119.982229173051     steps=   97 RMS= 0.77641E-02 Markov E=    -120.335215214699     t=     1117.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18227 E=    -119.848187986228     steps=  106 RMS= 0.68104E-02 Markov E=    -120.335215214699     t=     1117.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18228 E=    -119.879999797974     steps=  158 RMS= 0.66071E-02 Markov E=    -120.335215214699     t=     1117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18229 E=    -119.217104770500     steps=   79 RMS= 0.74890E-02 Markov E=    -120.335215214699     t=     1117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18230 E=    -119.289985907480     steps=  120 RMS= 0.58083E-02 Markov E=    -120.335215214699     t=     1117.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18231 E=    -119.774124563722     steps=   80 RMS= 0.72113E-02 Markov E=    -120.335215214699     t=     1117.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18232 E=    -119.713971130953     steps=   69 RMS= 0.75566E-02 Markov E=    -120.335215214699     t=     1117.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18233 E=    -119.388038916958     steps=  110 RMS= 0.67521E-02 Markov E=    -120.335215214699     t=     1117.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18234 E=    -120.247916915242     steps=   77 RMS= 0.71336E-02 Markov E=    -120.335215214699     t=     1117.8
guidesymopt> initial guidesym value for identity orientation=    -19.88179072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38899227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79724320     iterations=     8 aa      1.44599       -0.740824        0.142450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01779512     iterations=     9 aa     0.670812        -1.42891         2.19958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26813591     iterations=    16 aa    -0.586707       -0.697786        0.123280    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38899227     iterations=     5 aa     -2.27718        0.384063       -0.547631    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44729698     iterations=    12 aa    -0.562072        -1.07004        -1.93884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87955432     iterations=     9 aa      2.55355        -1.35558        0.549999E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89109055     iterations=     9 aa      1.46538        -1.15847         1.65946    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56129249     iterations=     9 aa      1.85197        -1.34891        0.645471E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24117098     iterations=    11 aa     -1.16749       -0.234893        0.391952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99743970     iterations=    11 aa     0.453206       -0.958784        -1.62326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21990465     iterations=    15 aa     -1.10700       -0.507707         1.04978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84802843     iterations=    12 aa     0.434438E-01    -2.85454       -0.879905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90072837     iterations=    10 aa     -1.00391        -1.67981        -1.01077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22282093     iterations=     8 aa     -2.05878         1.32927       -0.203614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38899227     iterations=    14 aa     -2.11957         1.15313       -0.867010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31389106     iterations=    12 aa      1.26530        -3.05873       -0.425210E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56129249     iterations=    14 aa      1.16002        -2.00672       -0.365229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44729698     iterations=    17 aa      2.04779         1.71353        -1.45795    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59461975     iterations=     7 aa    -0.642530        -2.15109        0.513459    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59461975     iterations=     8 aa      1.02906        -1.03167        -2.84859    
guidesymopt> BEST orientation guidesym value     -20.59461975     for aa    -0.6425296668        -2.151093389        0.5134592995     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2479169     RMS=    0.7133626650E-02
guidesymcheck> mean and sd:         0.4850642157        0.3545975586 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4726390667        0.3138944254 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18235 E=    -120.245401493019     steps=   70 RMS= 0.56867E-02 Markov E=    -120.247916915242     t=     1117.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18236 E=    -119.654966606292     steps=   99 RMS= 0.59031E-02 Markov E=    -120.245401493019     t=     1117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18237 E=    -119.569475847699     steps=  124 RMS= 0.73107E-02 Markov E=    -120.245401493019     t=     1118.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18238 E=    -119.406321814340     steps=   85 RMS= 0.71868E-02 Markov E=    -120.245401493019     t=     1118.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18239 E=    -119.333234974356     steps=  130 RMS= 0.60210E-02 Markov E=    -120.245401493019     t=     1118.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18240 E=    -119.270009565228     steps=  100 RMS= 0.73749E-02 Markov E=    -120.245401493019     t=     1118.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18241 E=    -119.773274153595     steps=   94 RMS= 0.77439E-02 Markov E=    -120.245401493019     t=     1118.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18242 E=    -118.808106061361     steps=   93 RMS= 0.79120E-02 Markov E=    -120.245401493019     t=     1118.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18243 E=    -119.365908243316     steps=   76 RMS= 0.70977E-02 Markov E=    -120.245401493019     t=     1118.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18244 E=    -119.438290181813     steps=  100 RMS= 0.78920E-02 Markov E=    -120.245401493019     t=     1118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18245 E=    -119.577338935840     steps=   93 RMS= 0.78775E-02 Markov E=    -120.245401493019     t=     1118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18246 E=    -120.098195888654     steps=   61 RMS= 0.63632E-02 Markov E=    -120.245401493019     t=     1118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18247 E=    -119.661746628879     steps=   65 RMS= 0.64104E-02 Markov E=    -120.245401493019     t=     1118.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18248 E=    -119.756897848810     steps=  115 RMS= 0.79374E-02 Markov E=    -120.245401493019     t=     1118.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18249 E=    -120.219767191161     steps=   64 RMS= 0.76343E-02 Markov E=    -120.245401493019     t=     1118.6
guidesymopt> initial guidesym value for identity orientation=    -19.77127129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22623575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78674528     iterations=    11 aa      1.17476        0.955202       -0.459620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94661614     iterations=     8 aa    -0.318846        0.381888         2.30148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12439277     iterations=     7 aa     0.683635E-01   -0.131723        0.323184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93871573     iterations=     8 aa      1.56818         2.32651        0.817874    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30000782     iterations=    11 aa      2.31188        -1.26795        -1.12034    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36000269     iterations=    13 aa     -1.52627         1.63122         1.11287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19520241     iterations=     9 aa      1.28540        -1.52369        0.312933E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27813998     iterations=     9 aa      1.08507        -2.04354       -0.450626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30000782     iterations=    14 aa     0.204389E-01   -0.956352         1.61430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94301560     iterations=    12 aa     -1.09518       -0.988365         1.24500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93871573     iterations=     8 aa     0.621958        -2.70435       -0.784669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22623575     iterations=    17 aa     0.677976       -0.792131        -2.29761    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91577540     iterations=    16 aa    -0.374154         1.08446         1.97836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08143713     iterations=    18 aa     -1.77615         1.02649        -1.44660    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91577540     iterations=    14 aa     -1.79736        -1.27293       -0.225152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85185604     iterations=     8 aa    -0.226109        -1.59502         1.24399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93871573     iterations=     8 aa      2.31285         1.25540        0.540934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94301560     iterations=    18 aa      1.77233        0.234350        0.211794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10493833     iterations=     8 aa      1.06847         1.38341        -1.17610    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91577540     iterations=    15 aa     0.223150        -2.34910        0.908601    
guidesymopt> BEST orientation guidesym value     -20.91577540     for aa    -0.3741536259         1.084459406         1.978363523     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2197672     RMS=    0.7634288583E-02
guidesymcheck> mean and sd:         0.3896200999        0.2937400877 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348512200        0.3771151854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18250 E=    -120.161538691446     steps=   67 RMS= 0.72927E-02 Markov E=    -120.219767191161     t=     1118.7
guidesymopt> initial guidesym value for identity orientation=    -19.80296566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96822759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32241686     iterations=    11 aa     0.557725         1.90565       -0.134099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27670607     iterations=    15 aa      2.21095        0.341018         1.30541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28641481     iterations=    12 aa      2.08076       -0.567974        0.634237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07871115     iterations=     8 aa    -0.466590        -1.82408       -0.676537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27670607     iterations=     7 aa      1.72910       -0.997318        0.499229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35417317     iterations=    10 aa     -1.11240         2.03580       -0.295362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49697601     iterations=    21 aa    -0.848896       -0.393294       -0.938888E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93814265     iterations=    10 aa     -1.42863        0.191323       -0.140485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98398949     iterations=    13 aa     0.706391E-01   -0.103088       -0.127374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35417317     iterations=    17 aa     0.972100        0.298445         2.00796    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96822759     iterations=    12 aa    -0.404690E-01     1.04005         1.47952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91886386     iterations=    13 aa     -1.66424         2.04496        0.198244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49697601     iterations=    13 aa    -0.944709        0.593508        -1.91156    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96822759     iterations=     9 aa     -1.93464        -1.09259       -0.322744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02643920     iterations=     8 aa    -0.716692E-01    -2.79756        0.241668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30545828     iterations=    13 aa    -0.102694        -1.11163        -1.94598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49697601     iterations=    21 aa     0.633222        -2.97996        -1.48045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98398949     iterations=    10 aa     -3.06213       -0.591484E-01    0.152996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07871115     iterations=    10 aa     0.479476         1.29618       -0.996091    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98678935     iterations=     9 aa    -0.861695         1.39661       -0.746985    
guidesymopt> BEST orientation guidesym value     -20.96822759     for aa     -1.934640369        -1.092594591       -0.3227442870     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1615387     RMS=    0.7292741686E-02
guidesymcheck> mean and sd:         0.4232879313        0.3469229996 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4039389314        0.3015115754 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18251 E=    -119.491177590839     steps=   85 RMS= 0.66186E-02 Markov E=    -120.161538691446     t=     1118.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18252 E=    -119.700863213719     steps=  112 RMS= 0.59226E-02 Markov E=    -120.161538691446     t=     1118.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18253 E=    -119.815591406561     steps=  117 RMS= 0.69258E-02 Markov E=    -120.161538691446     t=     1118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18254 E=    -119.975738444806     steps=   72 RMS= 0.60897E-02 Markov E=    -120.161538691446     t=     1118.9
guidesymopt> initial guidesym value for identity orientation=    -19.87300800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87298585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23284402     iterations=    18 aa    -0.303203         1.10890       -0.654093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39341728     iterations=    18 aa      2.05209        0.569108        -1.40477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13421212     iterations=     6 aa     0.267699        0.644542       -0.111211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88053782     iterations=    13 aa     0.311326       -0.494754         1.27712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98931436     iterations=    14 aa    -0.949352        -2.18847         1.62107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17521992     iterations=    10 aa     -1.06575         1.74849        0.652375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05097436     iterations=    15 aa    -0.233335        0.711697        -2.32181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09710692     iterations=    17 aa      1.97540        -2.43473        0.349102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64940034     iterations=    12 aa      1.08281         2.01090        0.631050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05051849     iterations=    14 aa     -2.09323       -0.526050        0.509082E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36077229     iterations=    10 aa     0.101678       -0.954999        -1.11312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88053782     iterations=     9 aa     -2.59200         1.21521        0.752149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64940034     iterations=    23 aa      1.91371         1.10100        0.281338E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40560402     iterations=    17 aa    -0.719748         1.99826       -0.298448    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87298585     iterations=    12 aa     -1.41254        -1.66262        0.111785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16815969     iterations=     9 aa      1.36886        0.201884       -0.682175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23284402     iterations=    22 aa     -1.03512        0.531391        0.821937    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87298585     iterations=    10 aa     -2.34978        0.531903        -1.05189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99843397     iterations=    10 aa      1.53918         2.44580       -0.558874    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87298585     iterations=     8 aa     -1.60819        -1.47124       -0.310078E-01
guidesymopt> BEST orientation guidesym value     -20.87298585     for aa     -1.412543037        -1.662620493        0.1117854131     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9757384     RMS=    0.6089726076E-02
guidesymcheck> mean and sd:         0.4470926324        0.3742332436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5936788379        1.5936788379       -3.0478531291
guidesymcheck> mean and sd:         0.4197442023        0.3351276105 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18255 E=    -119.195272363171     steps=   85 RMS= 0.73053E-02 Markov E=    -119.975738444806     t=     1119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18256 E=    -119.869258771018     steps=   72 RMS= 0.47990E-02 Markov E=    -119.975738444806     t=     1119.0
guidesymopt> initial guidesym value for identity orientation=    -20.15295646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54762148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57315165     iterations=    11 aa    -0.545420       -0.647929       -0.943988E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72945902     iterations=    13 aa     -1.89311        0.975889        0.616535    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77268766     iterations=    17 aa     0.894637       -0.295637        0.814129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20614431     iterations=     8 aa     -1.70795       -0.584443        0.217615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24030977     iterations=    12 aa    -0.133008       -0.196836        -2.02874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39296147     iterations=     9 aa      1.27677         1.47572         2.48918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63191350     iterations=    14 aa    -0.731803       -0.584320        0.306339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49154592     iterations=    10 aa     -2.05714        0.372433        -2.42327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57315165     iterations=    20 aa      2.52555       -0.411879        -1.01841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34520376     iterations=    14 aa      2.61310         1.29405        0.585488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34014789     iterations=     7 aa     -1.48501        -1.14468         1.80995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23379203     iterations=     8 aa     0.985868         1.36479        0.404917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57395503     iterations=    21 aa    -0.119925       -0.951225         1.00259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23379203     iterations=    11 aa    -0.904354        -1.17897        0.388295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22779278     iterations=    12 aa     0.980591E-01   -0.331055       -0.549963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57395503     iterations=    13 aa      1.71850         1.43070       -0.229635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39067634     iterations=    12 aa    -0.635714       -0.641798E-01   -0.515217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46595205     iterations=    11 aa      2.13880        0.878181        -2.15361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46595205     iterations=    16 aa    -0.653906        -1.51028        -1.28141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63235648     iterations=    16 aa     -1.58259       -0.229418        -2.19595    
guidesymopt> BEST orientation guidesym value     -20.77268766     for aa     0.8946371174       -0.2956366900        0.8141288873     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8692588     RMS=    0.4798977579E-02
guidesymcheck> mean and sd:         0.5034696609        0.3736016083 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1318822107        2.1318822107       -3.3945384518
guidesymcheck> mean and sd:         0.5043650687        0.3428378051 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18257 E=    -119.671516832529     steps=  188 RMS= 0.69292E-02 Markov E=    -119.869258771018     t=     1119.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18258 E=    -120.007394980568     steps=  130 RMS= 0.76612E-02 Markov E=    -119.869258771018     t=     1119.2
guidesymopt> initial guidesym value for identity orientation=    -20.11940768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74975180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34827496     iterations=    22 aa     -1.79609        -2.78812        0.723695    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07482017     iterations=    14 aa     0.337929         2.30225        -1.16266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34328612     iterations=     8 aa     -1.26462         1.77172         1.00504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07944845     iterations=     8 aa    -0.882020        -1.82840        -1.69709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83205689     iterations=     8 aa      1.11490       -0.268221        -1.86419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29646808     iterations=    14 aa    -0.381786E-01   -0.194345       -0.859297    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07482017     iterations=     8 aa     -1.91224        0.859529        0.338257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20295673     iterations=     8 aa      1.67460        0.330726         1.08793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74975180     iterations=    21 aa      1.08385         2.08360        0.217107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37729994     iterations=     6 aa     -1.72110        -1.35094       -0.581578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45185725     iterations=    13 aa     -1.12675         1.53140         1.17992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66241326     iterations=    13 aa    -0.552954         2.51444         1.20930    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58410748     iterations=    15 aa     0.114884        0.836765        -1.60749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74975180     iterations=    15 aa     0.965897        -3.22651        -1.19583    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07482017     iterations=    25 aa     -1.18294        -1.18089        -2.83315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45724982     iterations=    15 aa     -1.21868        0.189459       -0.165405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37729994     iterations=     6 aa    -0.544921        -2.06452        0.172517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72203464     iterations=     7 aa     -2.04526        0.230873         2.01021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25703970     iterations=    14 aa     0.591932        -2.03451        -1.11647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07944845     iterations=    10 aa     0.688135        -1.55626       -0.494467    
guidesymopt> BEST orientation guidesym value     -21.07482017     for aa     0.3379290056         2.302250448        -1.162660702     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0073950     RMS=    0.7661245280E-02
guidesymcheck> mean and sd:         0.4116916680        0.3062598134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4858601654        1.4858601654       -3.4655263167
guidesymcheck> mean and sd:         0.4508558799        0.3665145705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7068517201        1.8678627059       -3.8693237695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18259 E=    -120.439317477965     steps=   75 RMS= 0.56607E-02 Markov E=    -120.007394980568     t=     1119.3
guidesymopt> initial guidesym value for identity orientation=    -20.08573509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73061974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38495045     iterations=    14 aa     -1.31548        0.414123E-01   -0.229987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38495045     iterations=    14 aa      1.83145       -0.124204       -0.240931    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73061974     iterations=    11 aa      1.64265         1.73397       -0.346837E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20846555     iterations=    16 aa    -0.225560        0.394460         2.84509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60228944     iterations=     6 aa     0.586389       -0.898211        0.211504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22491427     iterations=    11 aa     0.182199        -2.76360        0.789214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26132481     iterations=    16 aa     0.862256         1.61723         3.00018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26263543     iterations=     5 aa    -0.284655         1.17130       -0.561394E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26132481     iterations=    19 aa    -0.782442        -1.26431        -2.46363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38717133     iterations=    14 aa     -1.45904       -0.620987       -0.342227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30509569     iterations=     8 aa     -2.86869        0.815065        0.635578E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26132481     iterations=    11 aa     -2.21208       -0.259617        0.975613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20846555     iterations=    10 aa     0.272892        0.157156       -0.255452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51239119     iterations=     6 aa      2.67105        0.868885         1.01115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96303895     iterations=    10 aa      2.04492        -1.01688       -0.493305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30509569     iterations=     8 aa     -2.77075         1.09478        0.396520E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43243428     iterations=    19 aa      2.87463       -0.733974        0.155247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49578134     iterations=    10 aa     0.509207         1.25270        -1.75859    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26132481     iterations=     9 aa      1.20472        0.340402         1.74735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49578134     iterations=    10 aa     -1.41352       -0.752518         2.43623    
guidesymopt> BEST orientation guidesym value     -21.26132481     for aa      1.204722927        0.3404015483         1.747345420     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4393175     RMS=    0.5660707724E-02
guidesymcheck> mean and sd:         0.4116775901        0.3638999490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6335044781        1.6335044781       -3.4016162180
guidesymcheck> mean and sd:         0.3793366523        0.3231965618 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4653320676        2.2204144811       -3.6374634475
       8        1.4753209466        1.6542833726       -3.2601086226
guidesymcheck> suggest replacing atom        8 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18260 E=     -119.7592782300 steps=   55 RMS= 0.70362E-02                               t=     1119.4
guidesymcheck> suggest replacing atom       48 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18261 E=     -119.3378419129 steps=   43 RMS= 0.53052E-02                               t=     1119.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18262 E=    -118.987150787869     steps=  108 RMS= 0.77498E-02 Markov E=    -120.439317477965     t=     1119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18263 E=    -120.073588660246     steps=   64 RMS= 0.71977E-02 Markov E=    -120.439317477965     t=     1119.5
guidesymopt> initial guidesym value for identity orientation=    -20.07788409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38504063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64660078     iterations=    12 aa    -0.405210        -2.16223        0.691388    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21084397     iterations=     9 aa     0.155418        -1.13482        -1.31667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05720846     iterations=     8 aa      2.12611         1.74898        0.840431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59771711     iterations=     7 aa      1.05324         1.14495        -2.34567    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21084397     iterations=    12 aa    -0.860135         1.95470       -0.544518    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29174727     iterations=     9 aa     0.474055         1.18187        -1.17404    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21084397     iterations=    12 aa    -0.719679         2.02860       -0.630098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28003981     iterations=    10 aa    -0.604187        -1.50510        0.861261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55029511     iterations=    13 aa     -1.12528        -2.15120       -0.838987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34571905     iterations=     9 aa      2.51214        0.727286        0.919290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26831466     iterations=     8 aa     0.311709E-02   -0.188403        -1.98740    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21084397     iterations=    11 aa      1.17950        0.369262         1.79490    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21084397     iterations=    21 aa      2.13019         1.88877        -1.63887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55303843     iterations=     8 aa      1.41535        0.393255         2.42387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20855669     iterations=    24 aa      1.84294         2.34039       -0.706876E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21084397     iterations=    15 aa     -2.06271        0.545157        0.533062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39030491     iterations=    11 aa      2.96566       -0.400437        0.229712    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21084397     iterations=    14 aa      1.12321        0.870778         2.39055    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21084397     iterations=    11 aa      1.01317         1.22429         2.73227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27332127     iterations=    11 aa    -0.392144        0.420285         3.18055    
guidesymopt> BEST orientation guidesym value     -21.21084397     for aa      1.123210054        0.8707775470         2.390554866     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.0735887     RMS=    0.7197732559E-02
guidesymcheck> mean and sd:         0.4080455044        0.3586165676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9351468991        1.9351468991       -3.7666800299
guidesymcheck> mean and sd:         0.4029931902        0.3523351291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8548122177        2.3350489614       -3.7175187369
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18264 E=    -120.074359616574     steps=   55 RMS= 0.51888E-02 Markov E=    -120.073588660246     t=     1119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18265 E=    -120.073901001568     steps=   84 RMS= 0.58775E-02 Markov E=    -120.074359616574     t=     1119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18266 E=    -119.248618853212     steps=   56 RMS= 0.77874E-02 Markov E=    -120.073901001568     t=     1119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18267 E=    -120.095589495517     steps=   86 RMS= 0.55691E-02 Markov E=    -120.073901001568     t=     1119.7
guidesymopt> initial guidesym value for identity orientation=    -20.13739936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97198667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73189815     iterations=    11 aa      1.22658         1.91199        0.385513    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97198667     iterations=    13 aa     -2.24429        0.310558E-02   -0.907927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77755538     iterations=    15 aa     -1.22030       -0.209911         1.69709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58787978     iterations=    14 aa     0.574651        -2.42583        0.723558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43058972     iterations=    10 aa     0.100812E-01   -0.248733        -1.41695    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19041135     iterations=     9 aa    -0.424174         2.15996       -0.831195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73189815     iterations=    13 aa      1.94906        -1.88315        -1.29002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20732229     iterations=     8 aa     -1.92925        -1.44995        0.573633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72754081     iterations=     8 aa     -1.18224        -2.11377        -1.22136    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19041135     iterations=    11 aa     -1.01634         1.86251       -0.480108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23856277     iterations=    11 aa     0.212447        -1.55444       -0.321593E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37977382     iterations=    13 aa    -0.786960        -1.11937         1.18682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97198667     iterations=     6 aa      1.18135       -0.183951        -1.67903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72754081     iterations=    16 aa     0.592293         1.09184        -1.98307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73189815     iterations=    14 aa    -0.666301       -0.605122        0.179808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97198667     iterations=    23 aa     0.339000        -2.28368         1.06633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58787978     iterations=    13 aa     -2.21585        -1.01177       -0.558774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73189815     iterations=    17 aa    -0.936883       -0.935099E-01    -1.00596    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19041135     iterations=    21 aa      1.14547        0.625399E-01     1.30757    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19041135     iterations=    17 aa      1.09461        0.925335         2.40951    
guidesymopt> BEST orientation guidesym value     -21.19041135     for aa      1.145473032        0.6253986290E-01     1.307568481     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0955895     RMS=    0.5569148165E-02
guidesymcheck> mean and sd:         0.4404938439        0.4855318209 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        2.3805335872        2.3805335872       -3.4871655274
      33        2.6496405052        2.6496405052       -3.7835972383
guidesymcheck> suggest replacing atom       33 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18268 E=     -120.6121896508 steps=   87 RMS= 0.53840E-02                               t=     1119.8
guidesymcheck> suggest replacing atom       57 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18269 E=     -119.2077997855 steps=   52 RMS= 0.77555E-02                               t=     1119.8
guidesymcheck> mean and sd:         0.4652395898        0.5464730254 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        2.1059348120        2.9712100879       -3.0266012333
       7        2.6334944676        2.8179121216       -3.8657334289
      57        2.7999554335        5.1804890207       -2.8947642525
guidesymcheck> suggest replacing atom       57 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18270 E=     -118.7524137812 steps=   81 RMS= 0.77089E-02                               t=     1119.9
guidesymcheck> suggest replacing atom       17 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18271 E=     -118.4574090707 steps=   78 RMS= 0.68098E-02                               t=     1119.9
guidesymcheck> new minimum improves the energy from     -120.0955895     to     -120.6121897    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18272 E=    -120.376735274614     steps=   99 RMS= 0.79587E-02 Markov E=    -120.612189650760     t=     1120.0
guidesymopt> initial guidesym value for identity orientation=    -20.27433967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05240934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32121178     iterations=    18 aa     0.950602        -1.29401       -0.704301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59758605     iterations=     8 aa     0.224941E-01    0.269534        -1.66141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75994569     iterations=    19 aa     0.535914         1.25207        -2.11756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61285410     iterations=    13 aa    -0.636708        -1.69619        0.415413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46619780     iterations=    12 aa     -1.52739       -0.161204        0.368673    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05240934     iterations=    19 aa    -0.942259        0.642961        -2.40700    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05240934     iterations=    11 aa      1.35486         1.85235        0.240051    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07203685     iterations=    13 aa     -2.11773        -1.24850         1.30149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94387391     iterations=     9 aa    -0.585905         1.10899         2.29087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05240934     iterations=    12 aa    -0.583802       -0.631637        0.217704    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07203685     iterations=    16 aa     0.836010         1.47673         2.95294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32121178     iterations=    18 aa     -1.47422        0.576063        0.180044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43450794     iterations=    12 aa    -0.226725        0.170226        -2.10339    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07203685     iterations=    14 aa     0.370243        -1.01867        -1.00542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59758605     iterations=    13 aa      2.88470       -0.565716        0.207670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05240934     iterations=    16 aa     0.409670         2.35350        0.695633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46619780     iterations=    18 aa    -0.589227         1.71782        -1.70730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60036672     iterations=    15 aa     -2.34189        0.465838         1.02832    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58321677     iterations=     9 aa     0.319784        0.850930        -1.74389    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07203685     iterations=    15 aa     0.711681       -0.753711       -0.267048    
guidesymopt> BEST orientation guidesym value     -21.07203685     for aa     0.3702433418        -1.018672828        -1.005421620     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6121897     RMS=    0.7958661485E-02
guidesymcheck> mean and sd:         0.4590949214        0.4478735541 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.8329343126        1.8329343126       -3.4060838923
      33        2.5481487278        2.5481487278       -3.8134015955
guidesymcheck> suggest replacing atom       33 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18273 E=     -119.9583418954 steps=   74 RMS= 0.69794E-02                               t=     1120.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18274 E=     -120.6130185192 steps=   48 RMS= 0.73586E-02                               t=     1120.1
guidesymcheck> mean and sd:         0.4457441036        0.4144750534 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.6031135209        2.9326058668       -4.0376284693
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18275 E=    -119.572149636486     steps=   77 RMS= 0.62911E-02 Markov E=    -120.612189650760     t=     1120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18276 E=    -120.235164945211     steps=  108 RMS= 0.69971E-02 Markov E=    -120.612189650760     t=     1120.2
guidesymopt> initial guidesym value for identity orientation=    -20.27809854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04416773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39824418     iterations=    16 aa      2.09086        0.835011       -0.851141    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04416773     iterations=     8 aa     -2.04672        0.682291        0.441823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28708391     iterations=     9 aa      2.60080        0.399752        0.441933    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04416773     iterations=     8 aa     0.635341         2.35140        -1.23098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88174719     iterations=    13 aa      2.37732       -0.307497       -0.829178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58084752     iterations=    13 aa    -0.118973         1.08334       -0.794918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36374764     iterations=     8 aa    -0.555531         1.82716        -1.75777    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04416773     iterations=    16 aa    -0.992845        -1.16923        -2.75328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84949099     iterations=    13 aa     0.573973        0.754860        0.266409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43175279     iterations=     6 aa      1.57994       -0.218938        -1.74133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84949099     iterations=    20 aa     -1.41061        -1.68632        0.109558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58084752     iterations=     9 aa     0.222910        -2.11786       -0.535505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58084752     iterations=    20 aa      2.31503       -0.822421E-01     1.12843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59264602     iterations=    12 aa    -0.556514        -2.32186       -0.847910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39897199     iterations=    14 aa     -1.67817        0.657519        -2.35068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09864290     iterations=     7 aa      1.62388        -1.24110         1.31860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37476974     iterations=     8 aa      1.56351       -0.902911         1.73675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88174719     iterations=    16 aa    -0.993794        0.250079        -1.71298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59264602     iterations=    12 aa     0.282754        0.981124        -1.59405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35220142     iterations=     9 aa    -0.209028         1.52658       -0.160851    
guidesymopt> BEST orientation guidesym value     -21.04416773     for aa     -2.046722510        0.6822912832        0.4418228090     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2351649     RMS=    0.6997095212E-02
guidesymcheck> mean and sd:         0.4478584194        0.3871385317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8049763957        1.8049763957       -3.4524280788
guidesymcheck> mean and sd:         0.3872427838        0.2792715282 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18277 E=    -119.344932425383     steps=  107 RMS= 0.70419E-02 Markov E=    -120.235164945211     t=     1120.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18278 E=    -119.815864017024     steps=  110 RMS= 0.76344E-02 Markov E=    -120.235164945211     t=     1120.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18279 E=    -119.223768938123     steps=  145 RMS= 0.72793E-02 Markov E=    -120.235164945211     t=     1120.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18280 E=    -119.719601836548     steps=  127 RMS= 0.78793E-02 Markov E=    -120.235164945211     t=     1120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18281 E=    -120.247866792620     steps=   72 RMS= 0.72277E-02 Markov E=    -120.235164945211     t=     1120.6
guidesymopt> initial guidesym value for identity orientation=    -20.36162661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84430083    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15616961     iterations=    13 aa     -2.29363       -0.535674         1.03391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85119714     iterations=    11 aa     -2.36523        0.472329        -1.07960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85119714     iterations=     9 aa     0.610213        0.756282        0.139717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52205210     iterations=    13 aa     0.131073E-01    -2.49664       -0.663563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85119714     iterations=    10 aa     0.653174        0.718385        0.311816E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31203582     iterations=    14 aa    -0.160721       -0.235478        0.726414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62958416     iterations=    10 aa     0.137319        -2.06899       -0.625057    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15616961     iterations=    17 aa     -1.10509         1.86838       -0.375841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62958416     iterations=     9 aa      1.48941        -1.38112        0.327979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85119714     iterations=    18 aa      1.12979       -0.295675        -1.94391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31203582     iterations=    12 aa      2.58169        -1.53102       -0.382968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85119714     iterations=    12 aa     0.987645        0.256166        -1.03094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78052151     iterations=    11 aa    -0.653494         2.30365       -0.201871    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42220271     iterations=     8 aa     0.886237        -1.36730        0.546145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85119714     iterations=    12 aa      1.59227        -2.11425         1.37607    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15616961     iterations=     8 aa     -1.48341         1.55473       -0.112705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33720003     iterations=     8 aa     0.819264        -1.06177        -1.21177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24121975     iterations=    16 aa     -1.11593       -0.649549        -1.75497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34228284     iterations=    10 aa     0.883656E-01   -0.451879         1.90559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37952709     iterations=     8 aa     0.145717E-01   -0.272012E-01    -2.02423    
guidesymopt> BEST orientation guidesym value     -21.15616961     for aa     -2.293632637       -0.5356740743         1.033913934     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2478668     RMS=    0.7227692863E-02
guidesymcheck> mean and sd:         0.4189333432        0.3594167378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8267857501        1.8267857501       -3.4493171085
guidesymcheck> mean and sd:         0.3725106878        0.2751443855 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18282 E=    -120.486915817031     steps=   93 RMS= 0.75308E-02 Markov E=    -120.247866792620     t=     1120.6
guidesymopt> initial guidesym value for identity orientation=    -20.22608494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52065888    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78103022     iterations=    12 aa    -0.985711        -2.10215        0.595650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91746128     iterations=     8 aa     0.498143         2.35341        -1.16511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77107436     iterations=     8 aa     0.866122        0.423841       -0.634131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77033745     iterations=     9 aa     0.900635       -0.179270         1.67995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31278407     iterations=    12 aa      1.66509       -0.616006        -1.49624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27734332     iterations=    12 aa    -0.341296       -0.439536       -0.995936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58322636     iterations=    11 aa     -1.04274         1.37314         2.08528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64499430     iterations=    11 aa      1.90095        0.417707E-01   -0.368641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43695824     iterations=     8 aa    -0.748780         1.34793        0.380947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58322636     iterations=    10 aa     -1.08586        -1.43385       -0.945052E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76673501     iterations=    13 aa    -0.309957        0.790668E-02     1.67615    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91746128     iterations=     9 aa     -2.13586        0.474200        0.569913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38137732     iterations=    10 aa     -1.73489        0.213422       -0.461371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78103022     iterations=    19 aa     -1.27144        -1.90281        0.442045    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73544049     iterations=    11 aa    -0.271636       -0.766521        0.258452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76673501     iterations=     8 aa    -0.321405       -0.321490         3.27699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31278407     iterations=     9 aa      1.66655       -0.598358        -1.48254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33380913     iterations=    10 aa      2.56270       -0.408297        0.189044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76673501     iterations=     9 aa      1.00036        -2.70082       -0.135253    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91746128     iterations=    13 aa     -2.15192        -1.29812         1.31813    
guidesymopt> BEST orientation guidesym value     -20.91746128     for aa     0.4981433841         2.353405999        -1.165109608     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4869158     RMS=    0.7530825026E-02
guidesymcheck> mean and sd:         0.4363040386        0.3300251537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4899359228        1.4899359228       -3.1981275638
guidesymcheck> mean and sd:         0.4012775850        0.2684184574 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18283 E=    -119.744691177577     steps=  134 RMS= 0.70822E-02 Markov E=    -120.486915817031     t=     1120.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18284 E=    -120.250627418218     steps=   58 RMS= 0.79704E-02 Markov E=    -120.486915817031     t=     1120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18285 E=    -119.325293165153     steps=  120 RMS= 0.50512E-02 Markov E=    -120.486915817031     t=     1120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18286 E=    -120.487187462805     steps=   76 RMS= 0.78582E-02 Markov E=    -120.486915817031     t=     1120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18287 E=    -119.505898415304     steps=   88 RMS= 0.60563E-02 Markov E=    -120.487187462805     t=     1120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18288 E=    -119.094554931279     steps=  137 RMS= 0.68839E-02 Markov E=    -120.487187462805     t=     1121.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18289 E=    -120.464234339328     steps=   82 RMS= 0.54316E-02 Markov E=    -120.487187462805     t=     1121.1
guidesymopt> initial guidesym value for identity orientation=    -20.31682041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75765260    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95565978     iterations=    21 aa      1.25152         1.66624        0.272430    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23729129     iterations=    18 aa     0.755768         2.42814        -1.22288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84008890     iterations=    12 aa     0.622647         1.28165        -2.20072    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23729129     iterations=    18 aa      2.52190         1.75039        -1.50192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40057152     iterations=    15 aa     -1.58685         1.37415        0.994950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84008890     iterations=    10 aa      2.15678         1.05050         1.38660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95565978     iterations=    18 aa      1.63196         1.27811       -0.485047E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23729129     iterations=     9 aa      1.15977         2.37379        -1.32759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64651812     iterations=    11 aa    -0.308947        -1.49010       -0.174314    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23729129     iterations=    12 aa    -0.191411         2.34499       -0.891920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57724531     iterations=    11 aa    -0.660676        -1.93554         1.49657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51120357     iterations=     8 aa      2.53854        0.104857        0.327598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72108645     iterations=    12 aa     0.255311E-01    0.275333        -1.61032    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23729129     iterations=    20 aa     0.866576       -0.402641        0.411972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64343201     iterations=    15 aa     -1.62499        -1.82307       -0.192140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05404647     iterations=    10 aa     -2.15606       -0.679832       -0.329857    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23729129     iterations=     8 aa     0.840456       -0.447889        0.311065    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84008890     iterations=    11 aa      2.21041        0.378431         1.10844    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95565978     iterations=    13 aa     -1.18127        0.151884        -1.48698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10038753     iterations=     9 aa      1.00406       -0.871729        -2.65002    
guidesymopt> BEST orientation guidesym value     -21.23729129     for aa    -0.1914107767         2.344991897       -0.8919201549     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4642343     RMS=    0.5431554480E-02
guidesymcheck> mean and sd:         0.4138825925        0.3480758670 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5003801642        1.5003801642       -3.2899483066
guidesymcheck> mean and sd:         0.3898031474        0.3023052384 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.3266279830        2.7151422328       -3.1334145003
      51        1.3563708469        2.2428772568       -3.4027245325
guidesymcheck> suggest replacing atom       51 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18290 E=     -119.5906400437 steps=  121 RMS= 0.68781E-02                               t=     1121.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18291 E=     -119.5924856629 steps=   90 RMS= 0.78097E-02                               t=     1121.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18292 E=    -119.887687021768     steps=   89 RMS= 0.73251E-02 Markov E=    -120.464234339328     t=     1121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18293 E=    -120.463744974233     steps=   63 RMS= 0.72226E-02 Markov E=    -120.464234339328     t=     1121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18294 E=    -118.882603074714     steps=   56 RMS= 0.50147E-02 Markov E=    -120.463744974233     t=     1121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18295 E=    -119.223898512969     steps=   76 RMS= 0.77040E-02 Markov E=    -120.463744974233     t=     1121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18296 E=    -120.463640362389     steps=   52 RMS= 0.79267E-02 Markov E=    -120.463744974233     t=     1121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18297 E=    -120.464231225781     steps=   55 RMS= 0.63384E-02 Markov E=    -120.463640362389     t=     1121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18298 E=    -119.658342837983     steps=   89 RMS= 0.71088E-02 Markov E=    -120.464231225781     t=     1121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18299 E=    -120.463291819518     steps=   58 RMS= 0.72138E-02 Markov E=    -120.464231225781     t=     1121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18300 E=    -120.137205487341     steps=   63 RMS= 0.44088E-02 Markov E=    -120.463291819518     t=     1121.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18301 E=    -120.322887169771     steps=   82 RMS= 0.57330E-02 Markov E=    -120.463291819518     t=     1121.6
guidesymopt> initial guidesym value for identity orientation=    -20.32569894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48545188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91809185     iterations=    15 aa    -0.939330         2.22271         1.16541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02057577     iterations=    19 aa      1.61540        -1.63320        0.983096E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86636944     iterations=     8 aa     -2.32704         1.56598         1.28976    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02057577     iterations=    10 aa      2.46591         1.00933         1.14788    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02057577     iterations=    12 aa    -0.641583        0.558041        0.319686    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03907686     iterations=    13 aa      1.05706        0.233920         1.55905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50736455     iterations=    13 aa     0.584881         1.20611        -1.32359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91809185     iterations=     8 aa     -1.21064        0.415993        -2.19473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91809185     iterations=    11 aa    -0.335998         2.27071        0.923342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91809185     iterations=    24 aa    -0.333937       -0.966647        0.625931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02057577     iterations=    16 aa    -0.544675        0.647921        0.268304E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06362216     iterations=    12 aa     -1.80001        -1.18787       -0.277941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69923449     iterations=     7 aa     0.210724        -1.36281         1.09855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74755034     iterations=    12 aa      2.22576        0.150087        0.995576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91809185     iterations=     9 aa    -0.417577       -0.924092        0.458574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48081612     iterations=    11 aa     0.822201        0.663268         1.49772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02057577     iterations=    14 aa      1.52397        -1.71669        0.426231E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45003414     iterations=    13 aa    -0.384666        0.136982         2.95527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03907686     iterations=    25 aa    -0.839994E-01     2.36420       -0.969397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91809185     iterations=     8 aa     0.460746        -1.11326         1.92261    
guidesymopt> BEST orientation guidesym value     -21.06362216     for aa     -1.800006973        -1.187869252       -0.2779410033     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3228872     RMS=    0.5732985489E-02
guidesymcheck> mean and sd:         0.4517616004        0.3357120287 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4582715008        0.3625700112 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.5474795117        2.9603814235       -3.4564257551
      33        1.7713635603        2.4693106001       -3.7448969056
guidesymcheck> suggest replacing atom       33 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18302 E=     -118.6042901123 steps=   62 RMS= 0.64033E-02                               t=     1121.7
guidesymcheck> suggest replacing atom       35 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18303 E=     -119.5274125486 steps=   85 RMS= 0.71600E-02                               t=     1121.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18304 E=    -119.869285955998     steps=   58 RMS= 0.76966E-02 Markov E=    -120.322887169771     t=     1121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18305 E=    -118.710341536238     steps=  121 RMS= 0.70594E-02 Markov E=    -120.322887169771     t=     1121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18306 E=    -120.322444308924     steps=   60 RMS= 0.72315E-02 Markov E=    -120.322887169771     t=     1121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18307 E=    -120.193043649659     steps=   82 RMS= 0.68350E-02 Markov E=    -120.322444308924     t=     1121.9
guidesymopt> initial guidesym value for identity orientation=    -20.17191181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57222303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26596520     iterations=    16 aa      1.01006         1.22132         1.24791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11046639     iterations=     6 aa     -1.36561        0.941627E-01   -0.261326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25535674     iterations=    11 aa      2.55543        0.181559        0.382235    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02058673     iterations=     7 aa     0.980509        0.318012       -0.876820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25869311     iterations=    14 aa     0.851082         1.59707        0.209537E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25869311     iterations=    17 aa     -1.10696       -0.806526       -0.737381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45367183     iterations=    10 aa    -0.159335       -0.266366        -2.19166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81695228     iterations=     8 aa    -0.560779        -1.28089        -2.39185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26596520     iterations=     9 aa     0.865989        -1.54069        -1.82275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45367183     iterations=     9 aa     0.289086       -0.261727E-01     1.82271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36133081     iterations=     8 aa    -0.946366         2.29172        -1.73176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60020043     iterations=    12 aa      1.05272        -1.97231       -0.245599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56377236     iterations=    11 aa      1.68492        -2.61166        -1.20933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49272698     iterations=    14 aa     0.460990         2.30525        0.909390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70763400     iterations=    19 aa     0.176640E-02     2.19682        0.992423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42387478     iterations=    13 aa     0.244814        0.359985        -3.06852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50235414     iterations=    11 aa    -0.590546E-01   -0.879873        -1.84200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81695228     iterations=    13 aa     0.432222         2.36992        -1.24135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42387478     iterations=    14 aa    -0.366221        -2.96222       -0.372427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60020043     iterations=     7 aa      2.29405       -0.405221        0.724283    
guidesymopt> BEST orientation guidesym value     -21.02058673     for aa     0.9805091533        0.3180115870       -0.8768204307     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1930436     RMS=    0.6835033319E-02
guidesymcheck> mean and sd:         0.4111681822        0.3186813059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4931785298        1.4931785298       -3.7469260705
guidesymcheck> mean and sd:         0.4185783360        0.3281115109 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18308 E=    -119.414202148256     steps=  112 RMS= 0.73048E-02 Markov E=    -120.193043649659     t=     1122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18309 E=    -119.496401558949     steps=   92 RMS= 0.68728E-02 Markov E=    -120.193043649659     t=     1122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18310 E=    -118.795496038826     steps=  150 RMS= 0.65380E-02 Markov E=    -120.193043649659     t=     1122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18311 E=    -119.491897851663     steps=  140 RMS= 0.65193E-02 Markov E=    -120.193043649659     t=     1122.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18312 E=    -120.203612264700     steps=   68 RMS= 0.74116E-02 Markov E=    -120.193043649659     t=     1122.3
guidesymopt> initial guidesym value for identity orientation=    -20.22772442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71119975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14229885     iterations=    10 aa     -2.14885       -0.529087       -0.634941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00255731     iterations=    11 aa     0.950582         2.33853        -1.48137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69704793     iterations=     8 aa    -0.733539       -0.435919       -0.553358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19155930     iterations=     6 aa    -0.703902         1.59011        -2.00200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15154890     iterations=     8 aa     -1.82186        0.354612        -2.43249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75680717     iterations=    18 aa     0.388191         2.11323        0.614939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19776326     iterations=     8 aa    -0.416568E-03   -0.869029        -3.06301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54692492     iterations=     8 aa     0.685437         2.87971       -0.292867    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37747675     iterations=    15 aa      1.20061       -0.521715        -1.24307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69762388     iterations=     8 aa      2.14738         1.39454         1.41628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69762388     iterations=     6 aa      1.64997        -1.31937        0.120045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24573100     iterations=    11 aa     0.936391       -0.132551         2.39801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71119975     iterations=    27 aa    -0.740872        -1.78706         3.47377    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48599805     iterations=    11 aa    -0.278761        0.992449E-01    0.562309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71119975     iterations=    14 aa    -0.436138        0.820146       -0.407248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59748413     iterations=    10 aa      1.88518       -0.976986        0.985230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00255731     iterations=    13 aa      1.04026         2.32801        -1.50634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00255731     iterations=    16 aa     -2.16642       -0.287582        0.872291    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54692492     iterations=    10 aa     0.116762       -0.231667       -0.329753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43981885     iterations=    11 aa      1.37273       -0.745648       -0.986889    
guidesymopt> BEST orientation guidesym value     -21.14229885     for aa     -2.148854787       -0.5290873907       -0.6349414740     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2036123     RMS=    0.7411608386E-02
guidesymcheck> mean and sd:         0.4131267089        0.3194647800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4080124434        0.3306879433 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5520442201        1.9186334104       -3.5171739614
      33        1.5748765020        2.8360487722       -3.7954058608
guidesymcheck> suggest replacing atom       33 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18313 E=     -119.5422944377 steps=   64 RMS= 0.58857E-02                               t=     1122.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18314 E=     -120.6341630765 steps=  125 RMS= 0.65526E-02                               t=     1122.5
guidesymcheck> new minimum improves the energy from     -120.2036123     to     -120.6341631    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18315 E=    -120.163099613631     steps=  148 RMS= 0.59130E-02 Markov E=    -120.634163076546     t=     1122.5
guidesymopt> initial guidesym value for identity orientation=    -20.13158703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84402251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45974307     iterations=    12 aa      1.02714        -1.72096        0.168531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18354435     iterations=    10 aa     -1.17964        -1.04205         1.20962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77432850     iterations=     9 aa     0.250463         2.33612        0.627352    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84402251     iterations=    16 aa     0.411476        -1.04098       -0.925899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81840209     iterations=    14 aa    -0.395814         2.42737         1.15826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45622784     iterations=    21 aa     0.150481       -0.138014        0.109635E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10811906     iterations=     9 aa      2.13359        -1.85986         1.57037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39660172     iterations=    14 aa     -1.55848        0.654443       -0.797014    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10811906     iterations=     9 aa      2.36087        -1.71028         1.59661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68836159     iterations=     7 aa     0.995478         1.28486        -1.94981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39660172     iterations=    18 aa     0.821432        -1.69736        -1.89448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35253568     iterations=     6 aa     0.373200        -2.54141       -0.707367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68836159     iterations=    11 aa     0.149756E-01     1.37273       -0.910061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39660172     iterations=     8 aa     -1.47944       -0.740345        0.517633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35253568     iterations=     8 aa    -0.779523       -0.213529         1.64456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26868722     iterations=     7 aa     -2.15242        0.672798        -2.08818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01226801     iterations=    11 aa    -0.292799        -1.14507       -0.398549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60059562     iterations=    14 aa    -0.924159       -0.419648E-01     2.04340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84402251     iterations=    16 aa      1.71315         2.09329        -1.61119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35253568     iterations=     7 aa    -0.779366       -0.205226         1.62593    
guidesymopt> BEST orientation guidesym value     -21.10811906     for aa      2.133592479        -1.859861670         1.570374068     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6341631     RMS=    0.5913019071E-02
guidesymcheck> mean and sd:         0.4320930530        0.3977358316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.5056832591        2.5056832591       -3.5421162377
guidesymcheck> mean and sd:         0.4149147157        0.3336117445 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.4622465682        1.8252878541       -3.3288939233
      51        1.6228463605        4.1285296197       -3.5421162377
guidesymcheck> suggest replacing atom       51 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18316 E=     -119.5800135895 steps=   73 RMS= 0.64738E-02                               t=     1122.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18317 E=     -119.3214976585 steps=   83 RMS= 0.77421E-02                               t=     1122.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18318 E=    -119.849621475651     steps=  162 RMS= 0.77730E-02 Markov E=    -120.634163076546     t=     1122.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18319 E=    -120.202756082973     steps=  168 RMS= 0.70592E-02 Markov E=    -120.634163076546     t=     1122.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18320 E=    -119.924995601556     steps=  102 RMS= 0.77745E-02 Markov E=    -120.634163076546     t=     1122.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18321 E=    -120.734739263869     steps=   83 RMS= 0.73142E-02 Markov E=    -120.634163076546     t=     1123.0
guidesymopt> initial guidesym value for identity orientation=    -20.02306430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61171159    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87137059     iterations=    14 aa      2.15120       -0.703451        0.643351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87137059     iterations=    15 aa     -1.15748       -0.442473         2.28107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32713896     iterations=     6 aa     0.736826        -1.42467         1.13329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79065879     iterations=    11 aa     0.906731        0.255173       -0.762910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54884002     iterations=     7 aa    -0.591091       -0.599029       -0.111977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61171159     iterations=     9 aa    -0.528793         2.26445       -0.428631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84853627     iterations=    14 aa    -0.369938         2.44403         1.14179    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87905602     iterations=    14 aa     0.803036        -1.80000        -3.21374    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87905602     iterations=    10 aa     0.792773        0.675832       -0.141483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54884002     iterations=    10 aa      2.29855        -1.56554        -1.23462    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87905602     iterations=    10 aa      1.18250       -0.725773        -2.35371    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87905602     iterations=    16 aa     -2.26556        0.143274       -0.974788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32713896     iterations=    16 aa    -0.110084         1.66481        0.458140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87137059     iterations=    13 aa     0.938121        0.968610        -2.58371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25558172     iterations=     7 aa     -2.26382        0.363205         1.92593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60983242     iterations=    20 aa     0.215691        -1.12881        -1.19783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87137059     iterations=    16 aa    -0.757749        0.594890        0.427575    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87905602     iterations=    13 aa     -1.68524        -1.26195       -0.169680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19764475     iterations=     8 aa      2.10120         2.20620        0.648663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87137059     iterations=    14 aa    -0.908136        0.397372        0.892656    
guidesymopt> BEST orientation guidesym value     -20.87905602     for aa     0.7927731130        0.6758322817       -0.1414831045     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7347393     RMS=    0.7314151241E-02
guidesymcheck> mean and sd:         0.4635463545        0.3531711144 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.5302975914        1.5302975914       -3.3998905990
      29        1.6323407255        1.6323407255       -3.0980561981
guidesymcheck> suggest replacing atom       29 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18322 E=     -120.1353271146 steps=   83 RMS= 0.77147E-02                               t=     1123.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18323 E=     -119.4745613028 steps=  115 RMS= 0.75204E-02                               t=     1123.1
guidesymcheck> mean and sd:         0.4764945168        0.3955986100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.2850597968        3.8153573882       -2.3551180286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18324 E=    -119.969824192776     steps=  135 RMS= 0.67339E-02 Markov E=    -120.734739263869     t=     1123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18325 E=    -119.752578144112     steps=   71 RMS= 0.65817E-02 Markov E=    -120.734739263869     t=     1123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18326 E=    -118.729735240117     steps=  111 RMS= 0.56792E-02 Markov E=    -120.734739263869     t=     1123.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18327 E=    -120.326991775907     steps=   51 RMS= 0.75032E-02 Markov E=    -120.734739263869     t=     1123.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18328 E=    -120.542341321219     steps=   60 RMS= 0.71840E-02 Markov E=    -120.734739263869     t=     1123.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18329 E=    -120.735535449997     steps=   62 RMS= 0.73986E-02 Markov E=    -120.734739263869     t=     1123.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18330 E=    -120.734648381549     steps=   55 RMS= 0.79946E-02 Markov E=    -120.735535449997     t=     1123.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18331 E=    -119.548674918998     steps=  115 RMS= 0.66294E-02 Markov E=    -120.734648381549     t=     1123.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18332 E=    -119.266173509324     steps=   87 RMS= 0.77248E-02 Markov E=    -120.734648381549     t=     1123.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18333 E=    -118.935763166607     steps=   68 RMS= 0.70783E-02 Markov E=    -120.734648381549     t=     1123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18334 E=    -120.142867704924     steps=   62 RMS= 0.75284E-02 Markov E=    -120.734648381549     t=     1123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18335 E=    -118.277092168631     steps=   97 RMS= 0.72893E-02 Markov E=    -120.734648381549     t=     1123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18336 E=    -120.464837948251     steps=  107 RMS= 0.79294E-02 Markov E=    -120.734648381549     t=     1123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18337 E=    -118.017168678235     steps=   99 RMS= 0.72644E-02 Markov E=    -120.734648381549     t=     1123.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18338 E=    -120.344224643844     steps=   79 RMS= 0.76128E-02 Markov E=    -120.734648381549     t=     1123.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18339 E=    -119.604844780089     steps=   71 RMS= 0.74885E-02 Markov E=    -120.734648381549     t=     1123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18340 E=    -120.333370577077     steps=   67 RMS= 0.70507E-02 Markov E=    -120.734648381549     t=     1123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18341 E=    -120.640444269163     steps=   91 RMS= 0.63986E-02 Markov E=    -120.734648381549     t=     1124.0
guidesymopt> initial guidesym value for identity orientation=    -20.04829142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80145904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74646424     iterations=     8 aa     0.927260       -0.316855E-01   -0.917997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33860500     iterations=     8 aa     -1.19175         1.77607        -1.50427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62145557     iterations=     7 aa     0.325720        0.230328         2.73253    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91659059     iterations=    23 aa    -0.673753         1.46790        -3.07191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44676955     iterations=    20 aa     0.752614         1.75437         1.88329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16941655     iterations=    10 aa    -0.960139E-01     1.53784        -1.56035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48782211     iterations=    15 aa      1.07841         1.53702       -0.145431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52257982     iterations=    15 aa    -0.518327        -2.00635         1.01343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19877950     iterations=    10 aa     -1.15586         2.75905        0.331504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16941655     iterations=    15 aa     0.551535         1.66960        -2.13091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61521651     iterations=    10 aa     -1.33102        -2.63503         1.66957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52160017     iterations=    14 aa     -1.86785        -1.43354        -2.06408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44676955     iterations=    16 aa     -1.10704         1.36673        -1.22096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91659059     iterations=    11 aa      1.06834         1.96303        0.509279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78906137     iterations=    12 aa     -2.31782        0.920242        -1.05405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62145557     iterations=    12 aa     -1.99236         2.04775       -0.146647E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47827833     iterations=    10 aa     -2.02199        0.212050        -2.16527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83805596     iterations=    18 aa     0.972238        0.423089       -0.688262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62145557     iterations=    25 aa    -0.173927       -0.338008        -2.54323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61666794     iterations=     9 aa      1.46099         1.98845        -1.41138    
guidesymopt> BEST orientation guidesym value     -20.91659059     for aa      1.068336001         1.963027184        0.5092789563     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6404443     RMS=    0.6398619142E-02
guidesymcheck> mean and sd:         0.4928601299        0.4424371895 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4332802670        0.3519228531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.9240902445        2.4440801099       -3.3068836140
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18342 E=    -119.466587458519     steps=  118 RMS= 0.52520E-02 Markov E=    -120.640444269163     t=     1124.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18343 E=    -120.576780378182     steps=  104 RMS= 0.77826E-02 Markov E=    -120.640444269163     t=     1124.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18344 E=    -118.830254170366     steps=   82 RMS= 0.65222E-02 Markov E=    -120.640444269163     t=     1124.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18345 E=    -120.020314356401     steps=   47 RMS= 0.50623E-02 Markov E=    -120.640444269163     t=     1124.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18346 E=    -120.640176887839     steps=   66 RMS= 0.78435E-02 Markov E=    -120.640444269163     t=     1124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18347 E=    -119.239001582439     steps=  100 RMS= 0.68122E-02 Markov E=    -120.640176887839     t=     1124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18348 E=    -119.047199851495     steps=   88 RMS= 0.76229E-02 Markov E=    -120.640176887839     t=     1124.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18349 E=    -120.572607353496     steps=   57 RMS= 0.68740E-02 Markov E=    -120.640176887839     t=     1124.4
guidesymopt> initial guidesym value for identity orientation=    -19.93890836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72241511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35645745     iterations=     8 aa    -0.898368       -0.203184        -1.22566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35650040     iterations=    13 aa      1.18163        0.316808         2.04197    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72241511     iterations=    11 aa     -1.14555       -0.230974         1.98785    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20359773     iterations=    11 aa     0.682121        -1.44716         1.08652    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72241511     iterations=    14 aa     -1.08339        -1.15965         3.00476    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35650040     iterations=    19 aa     -2.37228       -0.560628         1.18221    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72241511     iterations=    12 aa    -0.772421        0.590291        0.448848    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87867524     iterations=     9 aa     -1.07037         1.06658         2.72725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35650040     iterations=    20 aa     0.613695       -0.783210       -0.618201E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72241511     iterations=     6 aa     -1.12857       -0.136132         1.84915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69632146     iterations=    19 aa    -0.973504         2.41617         1.33789    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87867524     iterations=     9 aa    -0.461658         1.16171         2.05804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35650040     iterations=    22 aa     0.689577E-02    -1.07259        -1.26046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72241511     iterations=    12 aa      1.67026        -1.41174        0.220935    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87867524     iterations=    14 aa      1.13198       -0.528339E-01    -1.53316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35360670     iterations=    16 aa     -2.04845        -2.37832        0.455157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69632146     iterations=    17 aa    -0.761825       -0.602511        0.103216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69632146     iterations=     6 aa     0.461698         2.25594        0.833161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69632146     iterations=    15 aa      2.26730       -0.625378       -0.957967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69632146     iterations=    18 aa      2.27183       -0.570057       -0.935474    
guidesymopt> BEST orientation guidesym value     -20.87867524     for aa      1.131975333       -0.5283394432E-01    -1.533157587     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5726074     RMS=    0.6873971576E-02
guidesymcheck> mean and sd:         0.4335876569        0.3444317302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6815434318        1.6815434318       -2.8509566757
guidesymcheck> mean and sd:         0.4399545154        0.3731382812 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.8604001203        2.2957095340       -2.5361474251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18350 E=    -120.552192602991     steps=   74 RMS= 0.73906E-02 Markov E=    -120.572607353496     t=     1124.5
guidesymopt> initial guidesym value for identity orientation=    -19.89428929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57102393    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79700546     iterations=    20 aa    -0.407233        0.832189       -0.322269    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80577751     iterations=    26 aa    -0.234797        -2.36600       -0.878698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29905514     iterations=     7 aa     -1.74966         1.89132        0.378164E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57102393     iterations=    15 aa      1.14359       -0.347375        0.986569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24193589     iterations=    12 aa     -1.38292        -1.00118        0.796654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24093446     iterations=    17 aa     -1.54447         1.31354         1.65024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53975490     iterations=     7 aa      2.25434        -1.49754        -1.55164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57102393     iterations=    17 aa    -0.741737        -1.25590        -2.16132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92283532     iterations=     7 aa    -0.613248         1.38023        0.120534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79700546     iterations=    17 aa    -0.247393        0.908341       -0.672657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83988392     iterations=    13 aa     -1.00370        0.320927       -0.530717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57102393     iterations=     9 aa    -0.161670        -1.26239        -1.48658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41153899     iterations=    12 aa      2.12349         2.36908       -0.386003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29905514     iterations=     6 aa    -0.485511       -0.612900        -2.63474    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02470083     iterations=     9 aa     0.553354        -2.31418         1.15790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75140087     iterations=    26 aa    -0.385575       -0.972758         1.08417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80577751     iterations=     8 aa     0.150136         1.03572        -1.62155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21489421     iterations=    15 aa    -0.484395         1.77373        -1.97495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24093446     iterations=    13 aa      1.88518        0.475153        -1.46943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80577751     iterations=    14 aa    -0.278339        0.911255       -0.816573    
guidesymopt> BEST orientation guidesym value     -21.02470083     for aa     0.5533540728        -2.314179205         1.157901534     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5521926     RMS=    0.7390642079E-02
guidesymcheck> mean and sd:         0.4103319380        0.3369680381 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8234739253        1.8234739253       -3.6282281558
guidesymcheck> mean and sd:         0.4123479725        0.3261794221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4637629820        1.7018576478       -2.6665349891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18351 E=    -120.536943869334     steps=   78 RMS= 0.62742E-02 Markov E=    -120.552192602991     t=     1124.6
guidesymopt> initial guidesym value for identity orientation=    -19.91441106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97472515    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97472515     iterations=    18 aa     -1.06161        0.841195E-01     1.67626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27273733     iterations=     9 aa      1.64136         1.02833        -1.11476    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46938000     iterations=    14 aa     0.252563       -0.855947E-02     1.47582    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03555834     iterations=     6 aa     0.224603         1.08240         1.13962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00437672     iterations=    13 aa     -2.25777       -0.253812       -0.563426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00437672     iterations=     9 aa     0.880216        0.331483       -0.498022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33265376     iterations=    10 aa     0.642037         1.15041        -1.49193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97472515     iterations=    29 aa      1.78455        -1.34829        0.380363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00437672     iterations=    17 aa     0.963080        0.111513       -0.949768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00437672     iterations=    12 aa     0.606969        0.715502        0.441431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00437672     iterations=     8 aa     -1.98293       -0.993093       -0.182422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63728404     iterations=     8 aa     0.105067E-01    -1.06666         1.14934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85988494     iterations=    14 aa      1.78390         1.25834       -0.230670E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85988494     iterations=    15 aa    -0.674636         1.50998        -3.10910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28472279     iterations=    10 aa     0.379423        -1.99849        -2.18771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97472515     iterations=    14 aa     -1.17577       -0.406933         2.40054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62872727     iterations=    19 aa      1.05844       -0.283390        0.927160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44857312     iterations=     9 aa     0.821244       -0.297316         1.14378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98459134     iterations=    16 aa     0.875444        0.105640        0.351081    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03555834     iterations=    12 aa     0.759716        -2.30305         1.26819    
guidesymopt> BEST orientation guidesym value     -21.03555834     for aa     0.7597164963        -2.303045881         1.268187906     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5369439     RMS=    0.6274153503E-02
guidesymcheck> mean and sd:         0.4146319766        0.3091279179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5951407823        1.5951407823       -3.5551340668
guidesymcheck> mean and sd:         0.4189968818        0.3233739556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5951407823        2.0120412797       -3.0002869046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18352 E=    -119.486988129712     steps=  166 RMS= 0.78006E-02 Markov E=    -120.536943869334     t=     1124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18353 E=    -119.331350980018     steps=   86 RMS= 0.66468E-02 Markov E=    -120.536943869334     t=     1124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18354 E=    -118.414463100624     steps=   93 RMS= 0.75408E-02 Markov E=    -120.536943869334     t=     1124.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18355 E=    -118.867805940156     steps=  124 RMS= 0.70523E-02 Markov E=    -120.536943869334     t=     1124.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18356 E=    -119.468105467201     steps=  107 RMS= 0.67588E-02 Markov E=    -120.536943869334     t=     1124.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18357 E=    -119.980374273869     steps=  150 RMS= 0.73136E-02 Markov E=    -120.536943869334     t=     1125.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18358 E=    -119.854925711977     steps=   90 RMS= 0.71575E-02 Markov E=    -120.536943869334     t=     1125.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18359 E=    -120.537368598013     steps=   71 RMS= 0.73642E-02 Markov E=    -120.536943869334     t=     1125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18360 E=    -120.523579970976     steps=   60 RMS= 0.48641E-02 Markov E=    -120.537368598013     t=     1125.2
guidesymopt> initial guidesym value for identity orientation=    -19.91976882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79427952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64425725     iterations=    12 aa    -0.710050        0.736769       -0.647415E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64741797     iterations=    20 aa     0.621959         2.27372        -1.24517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25462775     iterations=     9 aa     0.803944         1.87884         1.69844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64425725     iterations=    13 aa     -1.11202       -0.945469         2.58777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16431684     iterations=     8 aa      2.41588       -0.972094E-01    -1.92173    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01123194     iterations=    11 aa     0.984572       -0.625441        -2.15284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07257948     iterations=     8 aa    -0.632875       -0.484775         1.10855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45002495     iterations=     7 aa      2.46779        0.978597        0.818076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45002495     iterations=    14 aa      1.57453        -1.88528       -0.211961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07526064     iterations=    13 aa     0.172341        0.483667        0.857301    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01123194     iterations=    21 aa     0.308420        0.942184         1.18014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16431684     iterations=    19 aa     0.497911        -1.29179        0.758099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25462775     iterations=    10 aa    -0.727612         1.57379        -1.73619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07865661     iterations=     9 aa     0.213909       -0.342617E-02    -2.97994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27329671     iterations=     9 aa     0.803764        0.243716         2.45482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79427952     iterations=    11 aa      2.59260        0.207780        0.972216    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01123194     iterations=    10 aa     0.403740        0.882880        0.973747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79427952     iterations=    14 aa     -1.03268       -0.501419         2.69965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61145791     iterations=    11 aa     -1.42299       -0.761035        -2.71893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25462775     iterations=    12 aa      1.17353        -1.43719        -1.24256    
guidesymopt> BEST orientation guidesym value     -21.01123194     for aa     0.3084204139        0.9421839935         1.180138004     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5235800     RMS=    0.4864051104E-02
guidesymcheck> mean and sd:         0.4450754789        0.3722797156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7615036005        1.7615036005       -4.0077765522
guidesymcheck> mean and sd:         0.4261757164        0.3411984471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5370731705        1.5447939208       -3.1271276254
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18361 E=    -119.600783181917     steps=  172 RMS= 0.64295E-02 Markov E=    -120.523579970976     t=     1125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18362 E=    -119.880690773712     steps=   85 RMS= 0.57776E-02 Markov E=    -120.523579970976     t=     1125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18363 E=    -119.337884228333     steps=   94 RMS= 0.60503E-02 Markov E=    -120.523579970976     t=     1125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18364 E=    -120.490721499211     steps=   74 RMS= 0.79917E-02 Markov E=    -120.523579970976     t=     1125.4
guidesymopt> initial guidesym value for identity orientation=    -19.96265377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51995415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12739301     iterations=    15 aa     0.313366         1.00639         1.02574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30821325     iterations=    11 aa     0.330922        -2.13836        -2.19985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30821325     iterations=     6 aa     0.207448         1.99854         1.99603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23037090     iterations=     7 aa     -1.15855        0.539268         1.38812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03941741     iterations=    13 aa      1.63621         1.57843        0.700113E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85321624     iterations=    11 aa      2.36514         1.75584        -1.65736    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12739301     iterations=    15 aa      1.08298        0.818331E-02    -1.27018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85321624     iterations=    10 aa     0.954161       -0.460618        0.440131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85321624     iterations=    12 aa     -2.12410        0.363672        0.623579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21118825     iterations=     9 aa     0.879125        -1.44956        0.918185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03941741     iterations=     9 aa    -0.922447        0.781772        -2.56904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85321624     iterations=    17 aa      1.16230        0.193428         1.53863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85321624     iterations=    17 aa     -1.07093        -1.19825        -2.77293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77187257     iterations=    11 aa      2.65060        0.416452         1.03738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03941741     iterations=    13 aa     -2.32166         1.89802         1.36824    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12739301     iterations=    23 aa     0.469268        0.913725        0.712660    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12739301     iterations=    15 aa      1.11992       -0.537286        -2.07084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77187257     iterations=    14 aa      2.15393         2.27986         1.23347    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12739301     iterations=    31 aa     0.109998        -2.33148         1.01189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77187257     iterations=    14 aa      2.08548        -1.22655        0.503604    
guidesymopt> BEST orientation guidesym value     -21.12739301     for aa     0.3133662998         1.006391848         1.025738045     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4907215     RMS=    0.7991730720E-02
guidesymcheck> mean and sd:         0.3768448367        0.2819398374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4009849585        1.4009849585       -3.2008848290
guidesymcheck> mean and sd:         0.3912178610        0.3111158362 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.3631585458        1.8647980230       -3.0507521903
      17        1.4520055025        2.2747454093       -3.5399458511
guidesymcheck> suggest replacing atom       17 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18365 E=     -119.9804907966 steps=  115 RMS= 0.65937E-02                               t=     1125.6
guidesymcheck> suggest replacing atom       10 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18366 E=     -119.7276550047 steps=   63 RMS= 0.65021E-02                               t=     1125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18367 E=    -119.484699379377     steps=  101 RMS= 0.64915E-02 Markov E=    -120.490721499211     t=     1125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18368 E=    -119.487463751535     steps=  111 RMS= 0.63332E-02 Markov E=    -120.490721499211     t=     1125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18369 E=    -119.795862524975     steps=   65 RMS= 0.73195E-02 Markov E=    -120.490721499211     t=     1125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18370 E=    -120.266539598514     steps=   96 RMS= 0.58523E-02 Markov E=    -120.490721499211     t=     1125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18371 E=    -120.470443862011     steps=   79 RMS= 0.76950E-02 Markov E=    -120.490721499211     t=     1125.8
guidesymopt> initial guidesym value for identity orientation=    -20.15764038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58489008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21952622     iterations=     6 aa     0.753122         1.33139         1.14727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92651830     iterations=    16 aa     0.370180        0.825094        -1.77552    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94789394     iterations=    10 aa     -2.25643       -0.738067         1.08847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27151829     iterations=     8 aa     -1.69352        0.461462         1.49664    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94789394     iterations=    19 aa     -2.23175        0.934947E-01    0.725573    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29042803     iterations=    12 aa     -2.05311         1.60246        -1.29609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47875204     iterations=    19 aa      2.70063         1.08874        0.499009    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29042803     iterations=    12 aa     0.711037        0.631702        0.137861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47875204     iterations=     8 aa    -0.176389        0.358488       -0.855797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92651830     iterations=    10 aa     0.795113        0.714047        -2.53595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28776430     iterations=     7 aa    -0.194621        -1.06793         2.53870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94789394     iterations=    22 aa      2.84815         1.40932        -1.57752    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04621945     iterations=     9 aa    -0.224947       -0.922039         1.16288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28776430     iterations=    11 aa    -0.595994       -0.646981         1.50807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94789394     iterations=    25 aa     -1.36000        -1.07155        -3.08442    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28800756     iterations=    19 aa     -2.20218         1.11883        -1.22713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94789394     iterations=    20 aa    -0.156418        -1.17373        -1.85074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94789394     iterations=    13 aa      1.10114        0.150338         1.47592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37396178     iterations=     8 aa     -1.58702        0.911479         1.66194    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28800756     iterations=    21 aa     -1.40624        -1.63266        0.198123    
guidesymopt> BEST orientation guidesym value     -21.29042803     for aa     0.7110369941        0.6317017814        0.1378608566     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4704439     RMS=    0.7695042856E-02
guidesymcheck> mean and sd:         0.3758551508        0.2837715267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.2841879178        1.2841879178       -3.3621037970
guidesymcheck> mean and sd:         0.3853450657        0.2986051862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4508936424        2.1766803568       -3.8332035308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18372 E=    -120.207818347244     steps=   66 RMS= 0.70482E-02 Markov E=    -120.470443862011     t=     1125.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18373 E=    -120.194102968313     steps=  117 RMS= 0.62802E-02 Markov E=    -120.470443862011     t=     1126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18374 E=    -120.090152069293     steps=  152 RMS= 0.61753E-02 Markov E=    -120.470443862011     t=     1126.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18375 E=    -120.615997341589     steps=   97 RMS= 0.73976E-02 Markov E=    -120.470443862011     t=     1126.1
guidesymopt> initial guidesym value for identity orientation=    -20.09970892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84590477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76625347     iterations=    13 aa    -0.860688E-01    0.841144       -0.961799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42550427     iterations=    11 aa      1.37804        -2.45545       -0.229819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02400280     iterations=    15 aa      1.00640       -0.256071        -1.63791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90718889     iterations=    14 aa    -0.361132         2.57932        0.870085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16030096     iterations=     9 aa     0.853479E-01     1.38911        0.106164    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02400280     iterations=     6 aa    -0.288928         1.11386         2.16607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90718889     iterations=     9 aa      2.43633        -1.04530       -0.937930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27089244     iterations=    18 aa     0.897487E-02    0.211981       -0.736981    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02400280     iterations=    17 aa     0.928243        -2.45036         1.24035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33416149     iterations=    14 aa      1.22869         1.39992         1.29172    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02400280     iterations=    17 aa     0.344961E-01    -2.43185        0.970463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90621685     iterations=    17 aa    -0.827628        0.866752        -2.67723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16030096     iterations=     9 aa     -2.37914        0.250326        -1.99609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33416149     iterations=     7 aa    -0.143434        -2.36188        -2.12196    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02400280     iterations=    10 aa    -0.169088        -2.39007        0.894150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77801483     iterations=    14 aa     0.719970         2.07760        0.329957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40686890     iterations=     9 aa     -1.19155        0.509651         1.45682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84590477     iterations=     8 aa     0.848465        -1.94395       -0.282479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90718889     iterations=     9 aa     0.545820       -0.905139         2.63952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84590477     iterations=    15 aa     -1.00603        0.398871        0.987780    
guidesymopt> BEST orientation guidesym value     -21.02400280     for aa     0.9282432403        -2.450358023         1.240347081     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6159973     RMS=    0.7397614857E-02
guidesymcheck> mean and sd:         0.4204124777        0.3366064980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6437133982        1.6437133982       -3.9039324557
guidesymcheck> mean and sd:         0.4414817485        0.4000494102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3414287076        2.6960452721       -3.5462143332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18376 E=    -120.834367025572     steps=   74 RMS= 0.65804E-02 Markov E=    -120.615997341589     t=     1126.2
guidesymopt> initial guidesym value for identity orientation=    -20.32531981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32592889    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86785181     iterations=     9 aa    -0.223413       -0.957550        0.779307    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32592889     iterations=    10 aa     0.766453       -0.643115        0.276268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92081160     iterations=    13 aa     0.535747        -1.25092         2.55246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.24952348     iterations=    18 aa     -2.14577       -0.352204       -0.634324    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40157205     iterations=     9 aa    -0.976731        -1.28247       -0.853909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42823467     iterations=     9 aa      1.45249        0.474113        -1.74608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86785181     iterations=    13 aa      2.28742        -1.48981        -1.41030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.24952348     iterations=    16 aa      2.68015        -1.51268         1.64064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86785181     iterations=    12 aa     -1.04184       -0.147895        -1.42471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44097336     iterations=    17 aa    -0.769277         1.07836       -0.348215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44250437     iterations=     9 aa     -1.05707        -1.39683        -1.04466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44097336     iterations=     9 aa     -1.14012        0.675466        0.359863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24952348     iterations=     7 aa     -1.18485        -1.76418        0.331725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24952348     iterations=     6 aa     0.283942         1.05784         1.09898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18870902     iterations=     7 aa     0.910874       -0.366662        0.448263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24952348     iterations=    10 aa      1.05807        0.202193       -0.928849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92081160     iterations=     8 aa      1.72279         1.32427        0.125685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63608027     iterations=    10 aa     -1.57997        0.941985        -1.20680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.22084207     iterations=    26 aa    -0.121979        0.946924       -0.967613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44971180     iterations=    15 aa      1.14246        -1.03008         1.79275    
guidesymopt> BEST orientation guidesym value     -21.32592889     for aa      1.585792382         2.069687466        -1.392364429     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8343670     RMS=    0.6580424487E-02
guidesymcheck> mean and sd:         0.4193158370        0.3270733538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3896859901        0.2830093771 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18377 E=    -119.303045778768     steps=  108 RMS= 0.64210E-02 Markov E=    -120.834367025572     t=     1126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18378 E=    -120.564547675035     steps=   57 RMS= 0.78436E-02 Markov E=    -120.834367025572     t=     1126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18379 E=    -120.993560895205     steps=   83 RMS= 0.76710E-02 Markov E=    -120.834367025572     t=     1126.4
guidesymopt> initial guidesym value for identity orientation=    -20.09364849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93649578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02901655     iterations=     7 aa    -0.331769        0.767385        -1.93420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52579670     iterations=    14 aa     -1.15844       -0.131277        -1.63844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93649578     iterations=     7 aa     -1.51299        -1.69674        0.292971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84987754     iterations=    10 aa     0.921605         1.06867        -2.65186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80545017     iterations=    12 aa     0.350467        0.890374        -1.77836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84180539     iterations=    12 aa      1.13141       -0.429951        -1.36650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52539433     iterations=    21 aa     -1.17166       -0.143836        -1.74059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98447317     iterations=     8 aa     0.421494       -0.846314       -0.436563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80994144     iterations=    16 aa     -1.74685        -1.15439       -0.227827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26692453     iterations=    14 aa     0.920714        -1.59730        0.858476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80545017     iterations=    13 aa     -2.81392        -1.12416        -1.30174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80994144     iterations=    11 aa     0.514210        0.938779        0.539007    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98447317     iterations=     7 aa     -2.42194       -0.623598         1.14222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70729459     iterations=    31 aa    -0.874216        0.525199E-01    -1.53386    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98447317     iterations=    16 aa      1.06071        0.734217E-02     1.61457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37421160     iterations=    14 aa      1.56163        0.340735        0.372436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70729459     iterations=     9 aa    -0.330575       -0.735482        0.748357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93649578     iterations=    12 aa     0.654361        0.602388        0.330338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37421160     iterations=     7 aa    -0.265855         2.04663        -2.07093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84987754     iterations=    11 aa    -0.801728        0.564090        0.324311    
guidesymopt> BEST orientation guidesym value     -20.98447317     for aa      1.060711083        0.7342165070E-02     1.614573378     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9935609     RMS=    0.7671023908E-02
guidesymcheck> mean and sd:         0.4336599457        0.3701956229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.2588836993        2.2588836993       -3.4405484527
guidesymcheck> mean and sd:         0.3959604866        0.2693237901 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18380 E=    -120.351761573329     steps=   84 RMS= 0.63585E-02 Markov E=    -120.993560895205     t=     1126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18381 E=    -120.605436638852     steps=   74 RMS= 0.64444E-02 Markov E=    -120.993560895205     t=     1126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18382 E=    -120.955513609514     steps=   55 RMS= 0.79292E-02 Markov E=    -120.993560895205     t=     1126.6
guidesymopt> initial guidesym value for identity orientation=    -19.98181921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85079292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81801278     iterations=    15 aa      2.32089        0.579922       -0.479914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29389761     iterations=    14 aa     -1.44614        0.165165       -0.224050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28561235     iterations=     6 aa    -0.868991         2.86362       -0.258473    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91550500     iterations=    10 aa    -0.890332        -2.16445        0.625858    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92018013     iterations=    17 aa     -1.09316        0.951336E-03     1.48970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19148301     iterations=    15 aa     0.485975        -1.51023        0.629804    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96802353     iterations=     8 aa    -0.744502        0.436296        0.871428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37561139     iterations=     9 aa    -0.413935        -1.32032        0.157865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92018013     iterations=     7 aa      2.30593         1.03979         1.28220    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96802353     iterations=    20 aa     0.773682        -2.18718       -0.241287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26426251     iterations=     8 aa     -1.88536        0.466408         2.25650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81801278     iterations=    12 aa    -0.873849E-01   -0.870054         1.38019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77427984     iterations=    13 aa     0.465009         1.01159        0.847380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81801278     iterations=    18 aa    -0.745226       -0.329912       -0.607229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36768252     iterations=    10 aa     0.434799        0.165202        -2.82919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36768252     iterations=     7 aa     0.678642E-01    0.325872       -0.851132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09866669     iterations=    17 aa     -1.17265        -1.95143         2.01244    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96802353     iterations=    17 aa      2.53908        0.683759E-01    0.958890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70664163     iterations=     5 aa    -0.542212        -2.19462         1.11051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37561139     iterations=    11 aa      2.22979        -1.01161        -2.02403    
guidesymopt> BEST orientation guidesym value     -20.96802353     for aa      2.539078503        0.6837586283E-01    0.9588903922     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9555136     RMS=    0.7929202859E-02
guidesymcheck> mean and sd:         0.4659828841        0.4369073774 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.8007169363        1.8007169363       -3.4062002857
      51        2.7470490349        2.7470490349       -3.3776992826
guidesymcheck> suggest replacing atom       51 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18383 E=     -120.5714721111 steps=   96 RMS= 0.68899E-02                               t=     1126.6
guidesymcheck> suggest replacing atom       10 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18384 E=     -120.4844384723 steps=  120 RMS= 0.74386E-02                               t=     1126.7
guidesymcheck> mean and sd:         0.4545759954        0.4035797942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1981095597        2.2927057649       -3.6305255083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18385 E=    -120.416695517931     steps=  108 RMS= 0.62574E-02 Markov E=    -120.955513609514     t=     1126.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18386 E=    -121.078375259589     steps=   84 RMS= 0.73377E-02 Markov E=    -120.955513609514     t=     1126.8
guidesymopt> initial guidesym value for identity orientation=    -19.87722904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98198655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26544464     iterations=     7 aa     -1.25848        0.694877       -0.777739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35647421     iterations=    18 aa     0.286470        0.349206         1.55008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75613936     iterations=    10 aa    -0.309135         2.25008       -0.549815    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97929756     iterations=    11 aa      1.33427        -1.82808       -0.735161E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98198655     iterations=    17 aa      2.38081        0.251540       -0.634800    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98198655     iterations=    18 aa    -0.507737         2.48935        0.967699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07446292     iterations=    16 aa      1.56724       -0.863579E-01    0.714653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89180467     iterations=    11 aa      2.16227         1.93593        0.466070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97892538     iterations=     9 aa    -0.860767        0.452844        0.661154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75613936     iterations=    12 aa      2.62230         1.35091        -1.45573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89180467     iterations=    21 aa    -0.236493        0.331256        -1.34129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25627191     iterations=    22 aa     -2.37380         1.29895         1.11388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24857293     iterations=     9 aa    -0.702581         1.32447         1.01250    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98198655     iterations=    16 aa    -0.277962       -0.825975        0.943203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26544464     iterations=    13 aa    -0.306293         1.81259        -2.15386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24922182     iterations=    12 aa     0.130851       -0.139224       -0.861502    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98198655     iterations=    10 aa     0.257356       -0.981771         2.01589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74867628     iterations=     9 aa    -0.158577         2.52875       -0.647845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07424073     iterations=    10 aa      1.06082         2.66495       -0.998419E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97929756     iterations=    12 aa    -0.203876        0.878704       -0.764355    
guidesymopt> BEST orientation guidesym value     -20.98198655     for aa    -0.9514642513        0.5006900305        -2.276772752     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0783753     RMS=    0.7337682765E-02
guidesymcheck> mean and sd:         0.4360226698        0.3694836804 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.5752288958        1.5752288958       -2.9521621159
      33        1.7921396007        1.7921396007       -3.4343143824
guidesymcheck> suggest replacing atom       33 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18387 E=     -120.0747682231 steps=   82 RMS= 0.71635E-02                               t=     1126.9
guidesymcheck> suggest replacing atom       40 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18388 E=     -119.7822223721 steps=   58 RMS= 0.61184E-02                               t=     1126.9
guidesymcheck> mean and sd:         0.4722427670        0.4381034839 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        2.0040012516        2.2781427982       -3.0121897932
      28        2.0522483992        2.4783228915       -3.1670897616
guidesymcheck> suggest replacing atom       28 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18389 E=     -121.0781197734 steps=   51 RMS= 0.53447E-02                               t=     1127.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18390 E=     -118.8653550191 steps=   65 RMS= 0.58437E-02                               t=     1127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18391 E=    -120.229073710157     steps=  109 RMS= 0.61416E-02 Markov E=    -121.078375259589     t=     1127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18392 E=    -121.078502063306     steps=   70 RMS= 0.53620E-02 Markov E=    -121.078375259589     t=     1127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18393 E=    -121.077196774331     steps=   51 RMS= 0.77628E-02 Markov E=    -121.078502063306     t=     1127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18394 E=    -121.077946854194     steps=   61 RMS= 0.63741E-02 Markov E=    -121.077196774331     t=     1127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18395 E=    -120.043400808962     steps=   90 RMS= 0.58855E-02 Markov E=    -121.077946854194     t=     1127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18396 E=    -120.662426210470     steps=   75 RMS= 0.58412E-02 Markov E=    -121.077946854194     t=     1127.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18397 E=    -120.951800342694     steps=   75 RMS= 0.79237E-02 Markov E=    -121.077946854194     t=     1127.3
guidesymopt> initial guidesym value for identity orientation=    -20.01107731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84173556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28028905     iterations=     9 aa     -1.28440        -2.62085        0.482152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39858092     iterations=    11 aa     0.241788        0.295460        -1.94775    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82393235     iterations=    11 aa    -0.756167        -2.01429        0.682711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39858092     iterations=     9 aa     -2.62205        -1.52018       -0.481878    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11402252     iterations=    14 aa     0.789266        0.852535        -2.49418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16247799     iterations=    17 aa    -0.355189E-01   -0.187619        0.211065E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01986418     iterations=    12 aa      1.17332         1.98748        0.318469    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96998304     iterations=    21 aa     -2.33273        0.573719       -0.836515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52562147     iterations=    15 aa    -0.920893        0.949287        0.303938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96998304     iterations=    10 aa     0.573232        0.698875        0.572645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01986418     iterations=    16 aa    -0.727384       -0.455622       -0.318873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28028905     iterations=    12 aa     0.291197        0.287286         1.42319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36656067     iterations=     6 aa     -1.12016         1.59645        0.495421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37602281     iterations=     9 aa     0.350129         1.40775       -0.198833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82393235     iterations=    15 aa      1.01271        0.372658       -0.524536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96998304     iterations=    11 aa     0.617048        0.653044        0.442075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89613645     iterations=    22 aa     -2.43598        0.513888        0.512194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89613645     iterations=    17 aa     0.799437        0.778135E-02     1.51464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10545874     iterations=    12 aa     -1.27074         2.08054       -0.912169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52728796     iterations=     7 aa      2.53129       -0.966537        -1.36239    
guidesymopt> BEST orientation guidesym value     -21.11402252     for aa     0.7892655481        0.8525352846        -2.494176850     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9518003     RMS=    0.7923741711E-02
guidesymcheck> mean and sd:         0.4432922594        0.4069587138 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.8087054912        1.8087054912       -3.5668144420
       8        1.9670512951        1.9670512951       -3.5384907343
guidesymcheck> suggest replacing atom        8 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18398 E=     -120.9561377292 steps=   37 RMS= 0.46599E-02                               t=     1127.4
guidesymcheck> suggest replacing atom       28 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18399 E=     -119.5177019355 steps=   66 RMS= 0.73659E-02                               t=     1127.4
guidesymcheck> mean and sd:         0.4231315669        0.3671428322 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.1278162167        2.2741021738       -3.0374760975
guidesymcheck> new minimum improves the energy from     -120.9518003     to     -120.9561377    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18400 E=    -120.456081492752     steps=   71 RMS= 0.79613E-02 Markov E=    -120.956137729187     t=     1127.4
guidesymopt> initial guidesym value for identity orientation=    -20.00297637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84200019    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40280057     iterations=    20 aa     -1.11344        -2.65505       -0.294371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14402182     iterations=    15 aa      1.18589         1.75448         2.02415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52370472     iterations=     8 aa      1.20989       -0.184397E-01    0.973436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35590126     iterations=    15 aa    -0.108069         1.45794        0.323179    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97749901     iterations=     8 aa     0.647960        0.620236        0.343960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51857578     iterations=     8 aa     -1.15991        0.762551E-01    -2.09809    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97749901     iterations=    12 aa     0.873471        0.240155       -0.579286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84200019     iterations=    12 aa     0.822387       -0.522412        0.685267    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10487661     iterations=     7 aa     -1.07261        -2.29641       -0.998366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97749901     iterations=    11 aa    -0.100591        -2.45330        0.955622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32106430     iterations=     6 aa     -1.80041        0.372287        -2.17487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64968320     iterations=     8 aa     -1.11573        0.162504E-01   -0.851115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89900190     iterations=    11 aa     0.461466       -0.556489       -0.188160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40280057     iterations=    10 aa      2.25929        -1.76744        0.268678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35590126     iterations=    14 aa     -2.31354        0.235861        -2.06785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32106430     iterations=    10 aa      2.06850        0.957313E-01    -1.55372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84200019     iterations=     9 aa    -0.190796        -1.04210        -1.49179    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10487661     iterations=    19 aa     -1.00654        -1.11998         3.22337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41492609     iterations=    15 aa     -1.10027         1.39095        -1.40658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26413662     iterations=    13 aa    -0.138791       -0.261062        -3.08577    
guidesymopt> BEST orientation guidesym value     -21.10487661     for aa     -1.006541404        -1.119984090         3.223366863     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9561377     RMS=    0.7961291345E-02
guidesymcheck> mean and sd:         0.4428075966        0.4047344376 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.8225236759        1.8225236759       -3.5578336352
       8        1.9612616293        1.9612616293       -3.5112373763
guidesymcheck> suggest replacing atom        8 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18401 E=     -120.9558461202 steps=   35 RMS= 0.71846E-02                               t=     1127.5
guidesymcheck> suggest replacing atom       28 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18402 E=     -119.5155902157 steps=   74 RMS= 0.70781E-02                               t=     1127.5
guidesymcheck> mean and sd:         0.4236223984        0.3659830249 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5372841580        2.9717087402       -3.3667462180
      10        2.0923989942        2.2319313598       -3.0302033071
guidesymcheck> suggest replacing atom       10 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18403 E=     -119.6345482951 steps=   93 RMS= 0.62750E-02                               t=     1127.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18404 E=     -120.5406850422 steps=   68 RMS= 0.75242E-02                               t=     1127.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18405 E=    -120.571314199209     steps=   65 RMS= 0.65909E-02 Markov E=    -120.956137729187     t=     1127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18406 E=    -119.655757456746     steps=  164 RMS= 0.53564E-02 Markov E=    -120.956137729187     t=     1127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18407 E=    -120.955630344005     steps=   65 RMS= 0.76702E-02 Markov E=    -120.956137729187     t=     1127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18408 E=    -120.283254088772     steps=   74 RMS= 0.74236E-02 Markov E=    -120.955630344005     t=     1127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18409 E=    -119.614824283416     steps=   88 RMS= 0.77447E-02 Markov E=    -120.955630344005     t=     1127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18410 E=    -119.749754899099     steps=  117 RMS= 0.66595E-02 Markov E=    -120.955630344005     t=     1127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18411 E=    -119.904400831184     steps=   58 RMS= 0.61781E-02 Markov E=    -120.955630344005     t=     1128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18412 E=    -120.955615653128     steps=   62 RMS= 0.72425E-02 Markov E=    -120.955630344005     t=     1128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18413 E=    -120.483395862739     steps=   81 RMS= 0.66458E-02 Markov E=    -120.955615653128     t=     1128.1
guidesymopt> initial guidesym value for identity orientation=    -19.90096144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10378175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07081079     iterations=    10 aa     0.844111         1.21901        0.262062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85256033     iterations=    15 aa    -0.433756       -0.721669        0.708271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06041450     iterations=     6 aa     -1.05934       -0.543849        0.730558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29372684     iterations=    10 aa     -1.58910       -0.233419        0.263863    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29372684     iterations=     8 aa      1.54127       -0.368353E-01    0.332201E-03
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86246594     iterations=    14 aa     0.824218         2.09302        0.517551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63744404     iterations=    17 aa      1.13888        0.189586         2.00828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85256033     iterations=    26 aa     -2.32356         1.96980         1.29943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63744404     iterations=     6 aa      1.17279        0.506453         2.42656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33646007     iterations=     9 aa     -1.95662        0.639339        0.198832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13689711     iterations=     6 aa    -0.348343        -1.06100       -0.886676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63744404     iterations=    15 aa     -2.04879        0.935469        0.564283    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10378175     iterations=     7 aa     0.241398        0.982275        -1.63877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33646007     iterations=     8 aa     0.951296E-01    -1.27886        -1.80498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85256033     iterations=    13 aa    -0.903127        0.131473        -1.49705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86246594     iterations=    13 aa    -0.908169       -0.323272       -0.710692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67284140     iterations=    17 aa     0.584215        0.725069        0.397478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13689711     iterations=     6 aa      1.24601       -0.378246         1.94567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67284140     iterations=    10 aa     -2.25914       -0.322497       -0.581099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67284140     iterations=    15 aa     -2.34562        0.500640       -0.927470    
guidesymopt> BEST orientation guidesym value     -21.10378175     for aa     -1.100295934       -0.5602916827         2.545279518     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4833959     RMS=    0.6645791138E-02
guidesymcheck> mean and sd:         0.4240488844        0.3561566372 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4010652140        0.3149832733 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18414 E=    -119.700309415167     steps=  142 RMS= 0.52569E-02 Markov E=    -120.483395862739     t=     1128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18415 E=    -120.479911637963     steps=  111 RMS= 0.64406E-02 Markov E=    -120.483395862739     t=     1128.2
guidesymopt> initial guidesym value for identity orientation=    -19.80591229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68412774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96066891     iterations=    11 aa     -1.49185        -2.15178        -1.26670    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96066891     iterations=    13 aa     -1.11278       -0.566853         2.42683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93793339     iterations=     8 aa     0.511864         1.74761         1.32338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93793339     iterations=     8 aa     -1.20910       -0.918084        0.405209    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17769262     iterations=     6 aa     0.484818        0.829068        -2.89725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68412774     iterations=    22 aa      2.18993       -0.325731       -0.823216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07663252     iterations=     6 aa     0.257491        0.652763E-01    -1.89798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48727207     iterations=    16 aa     0.781187       -0.410242         1.08412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46478570     iterations=     9 aa     -2.03151       -0.422169       -0.691225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44217212     iterations=    30 aa     0.462089       -0.778462       -0.616608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44217212     iterations=    20 aa     0.890138       -0.228993        0.843030    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96066891     iterations=    24 aa     -1.11407       -0.487653         2.32670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15137149     iterations=    12 aa     -1.22004        -1.08382         1.32070    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96066891     iterations=     7 aa     -1.08363       -0.855276         2.75427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59298346     iterations=    12 aa    -0.186222       -0.688936         1.25074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68412774     iterations=    12 aa    -0.444646        -1.00974         1.08405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10643524     iterations=     8 aa     0.516874        -1.51584        0.609020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14395693     iterations=     9 aa     -1.31224         1.03909       -0.908781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44217212     iterations=    10 aa     -2.00907         1.04183        0.241762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31387387     iterations=    13 aa      1.01010       -0.168439        -1.59720    
guidesymopt> BEST orientation guidesym value     -20.96066891     for aa     -1.114073043       -0.4876532785         2.326697670     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4799116     RMS=    0.6440619478E-02
guidesymcheck> mean and sd:         0.4022098057        0.2774957474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.2425135826        1.2425135826       -3.7622698382
guidesymcheck> mean and sd:         0.4113816666        0.3485560323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.3718092666        3.6143228493       -3.7622698382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18416 E=    -119.329886971014     steps=  106 RMS= 0.77975E-02 Markov E=    -120.479911637963     t=     1128.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18417 E=    -120.480863196272     steps=   74 RMS= 0.65759E-02 Markov E=    -120.479911637963     t=     1128.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18418 E=    -120.526721118837     steps=   70 RMS= 0.71872E-02 Markov E=    -120.480863196272     t=     1128.4
guidesymopt> initial guidesym value for identity orientation=    -19.99090185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71187594    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79089167     iterations=    15 aa    -0.574191        0.735464       -0.687332E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51806075     iterations=     8 aa     -2.23543        0.511040        0.803512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79089167     iterations=    17 aa     0.724870         1.01080        -2.39448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70410639     iterations=    12 aa     0.552207        0.954615        0.810929    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79089167     iterations=    16 aa    -0.655676        -2.33794        -1.01079    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20087021     iterations=    21 aa     0.808011         1.78732         1.63217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19127464     iterations=    22 aa     0.130377        0.329561E-01     2.54412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53727846     iterations=    13 aa      1.94079         1.51646        0.936662E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11553548     iterations=     8 aa     0.571354         1.64451        0.491133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39848996     iterations=    10 aa     -2.67604        0.549449       -0.365357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70410639     iterations=    31 aa      2.77743        -1.55552         1.68483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70410639     iterations=    13 aa     0.906904        0.566151       -0.686166E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71187594     iterations=    22 aa    -0.974870        0.223613        -1.44812    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90091419     iterations=     7 aa     -2.05471        0.975347         1.11735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80528550     iterations=    23 aa     0.741698       -0.308229         2.51389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20087021     iterations=    26 aa    -0.884295         1.50576        -1.65235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71187594     iterations=    15 aa     0.265741         2.40659        0.926471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39848996     iterations=     7 aa     -2.37980        -1.22231        0.510418E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79089167     iterations=     8 aa     -1.09441       -0.183619         1.89750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62016250     iterations=    17 aa     0.160682       -0.841438       -0.595567    
guidesymopt> BEST orientation guidesym value     -20.79089167     for aa     0.7248702340         1.010800434        -2.394476916     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5267211     RMS=    0.7187206731E-02
guidesymcheck> mean and sd:         0.4261224899        0.2826233946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4847905745        1.4847905745       -3.5906802266
guidesymcheck> mean and sd:         0.4607080668        0.3487380934 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5080665961        2.0808826405       -3.4529049149
      33        1.7163993169        2.6878586430       -3.7548605101
guidesymcheck> suggest replacing atom       33 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18419 E=     -120.5276144863 steps=   59 RMS= 0.70642E-02                               t=     1128.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18420 E=     -119.3916199247 steps=   68 RMS= 0.76573E-02                               t=     1128.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18421 E=    -120.042359712319     steps=  111 RMS= 0.66648E-02 Markov E=    -120.526721118837     t=     1128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18422 E=    -120.591298823324     steps=   80 RMS= 0.37929E-02 Markov E=    -120.526721118837     t=     1128.6
guidesymopt> initial guidesym value for identity orientation=    -19.99602546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14529777    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45842297     iterations=    15 aa     -1.67202         2.23335        -1.71223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22800561     iterations=    11 aa      1.22797        0.198886         1.39326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91164591     iterations=     9 aa     -1.12185         1.41314        0.387645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22359777     iterations=    16 aa     0.198640         1.51700       -0.135993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01388083     iterations=    12 aa      1.27910       -0.482709         1.92997    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54518249     iterations=    10 aa    -0.570176       -0.349007       -0.200931    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95425446     iterations=    13 aa    -0.546331        0.769001       -0.181597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55770351     iterations=     9 aa     -1.54357         2.18956        -1.60658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55579181     iterations=    10 aa     0.639791       -0.559273        0.645568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22359777     iterations=     7 aa     -1.40717        -1.09846        -1.30014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79636855     iterations=    13 aa      1.64870         1.36176        0.169563    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95425446     iterations=    10 aa     -1.10319       -0.213364         1.90983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42086178     iterations=    20 aa     -1.95254        -1.02475       -0.246434    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95425446     iterations=    13 aa    -0.772873        0.552472        0.433211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79636855     iterations=    15 aa      1.89127        0.989681       -0.752635E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26082107     iterations=     9 aa      2.84897        0.703094        0.311673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22800561     iterations=    10 aa    -0.469736        -1.37983        -2.19588    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95425446     iterations=     7 aa      1.36872        -1.72257       -0.497740E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31717346     iterations=    13 aa      2.13332        -2.47905        0.682591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54518249     iterations=    13 aa     0.592030       -0.820309         2.91733    
guidesymopt> BEST orientation guidesym value     -20.95425446     for aa    -0.5463307389        0.7690010471       -0.1815968599     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5912988     RMS=    0.3792908847E-02
guidesymcheck> mean and sd:         0.4130294873        0.2976225875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7091550116        1.7091550116       -3.3364063056
guidesymcheck> mean and sd:         0.4171998169        0.3284242298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7924488837        2.6479493531       -3.7872656629
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18423 E=    -120.276520479188     steps=  122 RMS= 0.58770E-02 Markov E=    -120.591298823324     t=     1128.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18424 E=    -119.660541339776     steps=  120 RMS= 0.77105E-02 Markov E=    -120.591298823324     t=     1128.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18425 E=    -120.547929349003     steps=   65 RMS= 0.54093E-02 Markov E=    -120.591298823324     t=     1128.9
guidesymopt> initial guidesym value for identity orientation=    -19.92074526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09728437    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18354605     iterations=    12 aa    -0.307077         1.80242        -1.55911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16901907     iterations=     7 aa      2.72754         1.19092        0.388293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22497411     iterations=    11 aa     -1.28080        -1.16114        -1.14089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90432010     iterations=     9 aa    -0.454622         2.35947        0.316949    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.22497411     iterations=    10 aa     -2.18740        0.331541E-01    -2.11579    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.22497411     iterations=    13 aa     0.528202         1.46194       -0.413716    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63585939     iterations=     7 aa    -0.683138        0.446220        -2.26285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23667059     iterations=    11 aa      1.22780       -0.653924       -0.838401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39011464     iterations=     8 aa    -0.292556         1.94233        -1.94747    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74849568     iterations=     7 aa    -0.879111         1.16100        -2.54684    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74849568     iterations=    15 aa    -0.564307       -0.910898        0.884289    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76318525     iterations=     9 aa      1.20705       -0.541069        -1.83050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16901907     iterations=    14 aa    -0.309834        0.287588E-01     1.13018    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97400824     iterations=    13 aa    -0.984002        0.307525         1.05441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90432010     iterations=    10 aa    -0.752222       -0.437772        -1.69932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76318525     iterations=    14 aa     0.799705E-01     1.25800         1.56401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16901907     iterations=     7 aa      2.63813        -1.09238        0.112796    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97400824     iterations=     8 aa      1.83579        -1.18354        0.350613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36354210     iterations=    10 aa     -2.32400        -1.74767        0.873145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03925940     iterations=     9 aa     -2.42451        -1.65641       -0.302474    
guidesymopt> BEST orientation guidesym value     -20.97400824     for aa    -0.9840023391        0.3075250010         1.054414936     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -120.5479293     RMS=    0.5409296625E-02
guidesymcheck> mean and sd:         0.4460176659        0.3581084200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6908911621        1.6908911621       -3.8613901506
guidesymcheck> mean and sd:         0.4273271067        0.3546448345 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0356862283        3.7265773904       -3.8613901506
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18426 E=    -120.547317856200     steps=   59 RMS= 0.69327E-02 Markov E=    -120.547929349003     t=     1128.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18427 E=    -119.701284991113     steps=  111 RMS= 0.71538E-02 Markov E=    -120.547317856200     t=     1129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18428 E=    -118.844671004043     steps=  158 RMS= 0.70335E-02 Markov E=    -120.547317856200     t=     1129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18429 E=    -120.039406193886     steps=   89 RMS= 0.73289E-02 Markov E=    -120.547317856200     t=     1129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18430 E=    -119.768966229779     steps=  102 RMS= 0.76799E-02 Markov E=    -120.547317856200     t=     1129.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18431 E=    -120.575340638002     steps=   75 RMS= 0.79475E-02 Markov E=    -120.547317856200     t=     1129.2
guidesymopt> initial guidesym value for identity orientation=    -20.07503446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12506272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50372947     iterations=    18 aa    -0.850666         1.60496        -1.67789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91231076     iterations=    25 aa    -0.166641        -1.05548         1.42241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04788702     iterations=     9 aa     0.311850        0.199599        0.735207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01924462     iterations=    14 aa     -2.44578         1.87873       -0.601451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04788702     iterations=    12 aa    -0.131871        -3.00553        0.534372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24392315     iterations=    10 aa    -0.259231       -0.257215         2.75159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98466392     iterations=    14 aa     -1.15440       -0.669615        -1.67291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60573501     iterations=    15 aa     0.915831         2.37696        -1.05455    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12506272     iterations=     8 aa    -0.113340         1.01889        -1.07098    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12506272     iterations=     9 aa    -0.568748        -2.30607        -1.01044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91231076     iterations=    13 aa    -0.569682       -0.805227        0.586952    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12506272     iterations=     7 aa    -0.389565E-01     1.03940        -1.20405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20585952     iterations=     8 aa     -2.44594         1.20811       -0.660256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60573501     iterations=    12 aa     0.905089         2.37876        -1.05139    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12506272     iterations=     9 aa     0.675494        -2.09726       -0.435273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50372947     iterations=    16 aa    -0.449920        -2.43967        -2.34453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24392315     iterations=     6 aa      2.89458       -0.288515        0.183761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60573501     iterations=    10 aa      1.29343         2.28854        -1.15755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13692455     iterations=    11 aa     0.872825       -0.771886         1.27066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96983611     iterations=    12 aa    -0.667672E-03   -0.694617        0.374971    
guidesymopt> BEST orientation guidesym value     -21.12506272     for aa    -0.1133400711         1.018893994        -1.070982774     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5753406     RMS=    0.7947503207E-02
guidesymcheck> mean and sd:         0.4369219480        0.3496879859 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4183410791        0.3217127714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18432 E=    -119.396395347651     steps=  110 RMS= 0.69120E-02 Markov E=    -120.575340638002     t=     1129.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18433 E=    -119.212751983275     steps=  114 RMS= 0.75783E-02 Markov E=    -120.575340638002     t=     1129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18434 E=    -118.860292251721     steps=   74 RMS= 0.79902E-02 Markov E=    -120.575340638002     t=     1129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18435 E=    -119.809386986077     steps=  103 RMS= 0.54656E-02 Markov E=    -120.575340638002     t=     1129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18436 E=    -120.577775597508     steps=   61 RMS= 0.58218E-02 Markov E=    -120.575340638002     t=     1129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18437 E=    -119.613362594298     steps=   73 RMS= 0.74598E-02 Markov E=    -120.577775597508     t=     1129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18438 E=    -119.921968316488     steps=   98 RMS= 0.69406E-02 Markov E=    -120.577775597508     t=     1129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18439 E=    -119.647143132359     steps=  127 RMS= 0.71639E-02 Markov E=    -120.577775597508     t=     1129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18440 E=    -120.422582262637     steps=  107 RMS= 0.71447E-02 Markov E=    -120.577775597508     t=     1129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18441 E=    -120.576401599453     steps=   66 RMS= 0.46866E-02 Markov E=    -120.577775597508     t=     1129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18442 E=    -120.785394096324     steps=   95 RMS= 0.53449E-02 Markov E=    -120.576401599453     t=     1129.8
guidesymopt> initial guidesym value for identity orientation=    -20.13944086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12414188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21175700     iterations=     6 aa     0.680833E-01    0.462311       -0.893654    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43206689     iterations=    14 aa    -0.504110E-01    0.214847        -1.33403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28618065     iterations=    13 aa     0.845194E-01    0.204960        0.200292E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12073140     iterations=    12 aa      1.85868        -1.91907        -1.39170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58618933     iterations=    11 aa     -1.29367       -0.910383        0.866024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57813596     iterations=    18 aa     0.424327       -0.956799       -0.455378    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28206374     iterations=    12 aa     -1.17126       -0.436691         2.13154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12073140     iterations=    10 aa    -0.984046       -0.177595       -0.829799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21721685     iterations=    10 aa     0.768708E-01   -0.872368E-01     1.21353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12414188     iterations=    15 aa     -2.15079        0.506303        -1.11128    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28206374     iterations=    18 aa     -1.17011       -0.563069         2.28683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58618933     iterations=    17 aa    -0.473621        -1.83439         1.89667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57813596     iterations=    19 aa     0.233869         2.23275       -0.893538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79061060     iterations=    16 aa     0.943118       -0.230702E-01     1.49592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12073140     iterations=     9 aa     -1.05135        0.129082        -1.37623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12073140     iterations=    18 aa      2.22477       -0.976579        -1.10469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12414188     iterations=    15 aa      1.24579       -0.602731        -1.97151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58618933     iterations=     9 aa      1.57839       -0.496308       -0.570376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21175700     iterations=    13 aa    -0.325418E-01    0.454611       -0.466100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12715307     iterations=    15 aa      1.13429         1.04303       -0.320060    
guidesymopt> BEST orientation guidesym value     -21.28206374     for aa     -1.171257459       -0.4366913718         2.131542380     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7853941     RMS=    0.5344935276E-02
guidesymcheck> mean and sd:         0.4131565797        0.3352528995 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7639393855        1.7639393855       -3.8196918235
guidesymcheck> mean and sd:         0.4145479855        0.3296349046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4365660716        2.3557300934       -3.4683085184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18443 E=    -120.007057239216     steps=   74 RMS= 0.77269E-02 Markov E=    -120.785394096324     t=     1129.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18444 E=    -120.225599056499     steps=   71 RMS= 0.71041E-02 Markov E=    -120.785394096324     t=     1130.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18445 E=    -120.066875993236     steps=   93 RMS= 0.62800E-02 Markov E=    -120.785394096324     t=     1130.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18446 E=    -120.785013557258     steps=   67 RMS= 0.71304E-02 Markov E=    -120.785394096324     t=     1130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18447 E=    -120.887567115197     steps=  119 RMS= 0.65182E-02 Markov E=    -120.785013557258     t=     1130.1
guidesymopt> initial guidesym value for identity orientation=    -20.16418492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90214105    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90214105     iterations=     9 aa    -0.530131         2.45054         1.18982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33677282     iterations=    12 aa     0.290363        -1.90077       -0.461484    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30841914     iterations=     7 aa     -1.03874        0.186014         1.14800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90214105     iterations=     9 aa     -1.03821        0.171484        -1.43819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08132262     iterations=     7 aa     -1.43929       -0.239045       -0.340485    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30841914     iterations=     9 aa      2.25639       -0.216637        0.799835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56992931     iterations=    13 aa     0.476090       -0.954865       -0.807955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07450952     iterations=    13 aa     -1.73707        -1.17366        -1.32748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13523075     iterations=    11 aa     -1.54258        0.164682        0.351430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71797064     iterations=    12 aa     0.833421        0.693342         2.73213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08641572     iterations=    19 aa     0.168525        0.399301        0.848739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90214105     iterations=    11 aa      2.27147       -0.755391        -1.00081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30841914     iterations=    12 aa    -0.398286        0.930242       -0.658844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32797525     iterations=    18 aa     -1.46814       -0.283410        0.307271    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30841914     iterations=    12 aa    -0.905564        -2.28849        -1.21034    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04349510     iterations=    11 aa     0.920439E-01     1.80176       -0.479399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20140658     iterations=    12 aa      2.92276       -0.337869        0.119370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00739655     iterations=     9 aa    -0.822601E-01     1.29144         1.66959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33677282     iterations=     8 aa     0.896988         1.21726        -1.90193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20140658     iterations=    12 aa      2.35623         1.93337        0.302610    
guidesymopt> BEST orientation guidesym value     -21.30841914     for aa      2.256391130       -0.2166372549        0.7998346090     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8875671     RMS=    0.6518219934E-02
guidesymcheck> mean and sd:         0.3791445585        0.2985642090 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3971673384        0.3234284243 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18448 E=    -119.050786648668     steps=  111 RMS= 0.71310E-02 Markov E=    -120.887567115197     t=     1130.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18449 E=    -119.366619888900     steps=  144 RMS= 0.72188E-02 Markov E=    -120.887567115197     t=     1130.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18450 E=    -119.615830956402     steps=  116 RMS= 0.57388E-02 Markov E=    -120.887567115197     t=     1130.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18451 E=    -120.180120551416     steps=  144 RMS= 0.70486E-02 Markov E=    -120.887567115197     t=     1130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18452 E=    -120.589218583337     steps=   62 RMS= 0.51926E-02 Markov E=    -120.887567115197     t=     1130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18453 E=    -119.744056428149     steps=  110 RMS= 0.71701E-02 Markov E=    -120.887567115197     t=     1130.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18454 E=    -119.748785309607     steps=   82 RMS= 0.75560E-02 Markov E=    -120.887567115197     t=     1130.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18455 E=    -120.250320558862     steps=   63 RMS= 0.71058E-02 Markov E=    -120.887567115197     t=     1130.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18456 E=    -120.887445800464     steps=   84 RMS= 0.68591E-02 Markov E=    -120.887567115197     t=     1130.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18457 E=    -120.630646238491     steps=   62 RMS= 0.63143E-02 Markov E=    -120.887445800464     t=     1130.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18458 E=    -120.907601105759     steps=   81 RMS= 0.71942E-02 Markov E=    -120.887445800464     t=     1130.8
guidesymopt> initial guidesym value for identity orientation=    -19.68665000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68480993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62532762     iterations=    11 aa     -2.36558        -1.38149         1.01302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63809904     iterations=    11 aa     0.986838        -2.13521         1.39069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73491396     iterations=     9 aa      2.07033       -0.447438        -1.88161    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96643353     iterations=    16 aa    -0.904401        0.513222        0.548644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02435393     iterations=    18 aa     -1.93514         2.70102        0.109071    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96643353     iterations=    16 aa     -2.15309        -1.77847        -1.56878    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96643353     iterations=    14 aa     -2.08113        -1.82329        -1.55649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24481014     iterations=    16 aa      1.57387       -0.411515       -0.252533    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96643353     iterations=    12 aa    -0.548838        0.873000       -0.349373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68480993     iterations=    15 aa      2.27277        0.220383       -0.597152    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96643353     iterations=    23 aa      2.31476        0.601337         1.18203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24481014     iterations=    13 aa      1.19920         1.38466         1.41595    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96643353     iterations=    13 aa     0.745427         1.14433        -2.35662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62532762     iterations=    10 aa     0.773179        0.803248         2.87018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63809904     iterations=    13 aa    -0.515018         1.28890         1.96718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62532762     iterations=    13 aa     0.804945        0.678673         2.68640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42874575     iterations=    12 aa      1.99295        -2.01795         1.44387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86913112     iterations=    17 aa     -2.79317        -1.14771       -0.192574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63809904     iterations=    11 aa    -0.279026        -2.07593        0.774025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24481014     iterations=     7 aa     -1.48056        0.367732       -0.242322    
guidesymopt> BEST orientation guidesym value     -20.96643353     for aa     -2.081132232        -1.823292818        -1.556486260     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9076011     RMS=    0.7194158016E-02
guidesymcheck> mean and sd:         0.4012505902        0.2890841504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3334314086        1.3334314086       -3.0356794427
guidesymcheck> mean and sd:         0.4444948896        0.3491641232 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18459 E=    -120.891869627383     steps=   68 RMS= 0.70874E-02 Markov E=    -120.907601105759     t=     1130.9
guidesymopt> initial guidesym value for identity orientation=    -19.89334153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84594594    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06674711     iterations=    11 aa      2.30520        0.275554         1.05799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18805738     iterations=     9 aa     -2.73727         1.88887        0.285522E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97848250     iterations=     8 aa      2.88780       -0.112127        0.614089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84594594     iterations=    13 aa    -0.981302       -0.767452E-01    -1.03589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04627487     iterations=     7 aa      1.64552        0.515211         2.74546    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06674711     iterations=    16 aa      1.79376        -1.14375        0.299243    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06674711     iterations=    12 aa    -0.271197         1.03361       -0.898329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84594594     iterations=     8 aa     -1.00214        0.634589        -2.18911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01630364     iterations=    10 aa     -2.01931        0.605814         1.62466    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06674711     iterations=    10 aa     -1.18410       -0.205083         1.77880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77713810     iterations=    12 aa     0.244179        -2.23594         1.21037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66476632     iterations=    10 aa     0.839112        0.401447         2.25685    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06674711     iterations=    14 aa     -1.14016        -1.00974         2.69430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60262660     iterations=     7 aa    -0.684958         1.10276         2.50796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96246974     iterations=    12 aa     -1.73609         1.36404         1.09694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97848250     iterations=    17 aa     0.190849        0.468801        -1.51421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84594594     iterations=    11 aa     -1.01852        0.118121        -1.38897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26616218     iterations=     5 aa     -1.50904       -0.580352E-01    0.229495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93600544     iterations=     7 aa    -0.355851       -0.803091       -0.877701    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26616218     iterations=     8 aa     -1.50885       -0.326067E-01    0.202486    
guidesymopt> BEST orientation guidesym value     -21.06674711     for aa    -0.2711967902         1.033611868       -0.8983288311     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8918696     RMS=    0.7087419241E-02
guidesymcheck> mean and sd:         0.4338616692        0.3398519813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4649070889        1.4649070889       -3.7956988478
guidesymcheck> mean and sd:         0.3880405080        0.2798097427 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18460 E=    -118.504504680011     steps=  158 RMS= 0.79491E-02 Markov E=    -120.891869627383     t=     1131.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18461 E=    -120.515823015921     steps=  113 RMS= 0.77064E-02 Markov E=    -120.891869627383     t=     1131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18462 E=    -120.726128399686     steps=  101 RMS= 0.69730E-02 Markov E=    -120.891869627383     t=     1131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18463 E=    -120.737104020099     steps=   79 RMS= 0.66013E-02 Markov E=    -120.891869627383     t=     1131.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18464 E=    -120.767085963955     steps=   65 RMS= 0.75123E-02 Markov E=    -120.891869627383     t=     1131.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18465 E=    -120.675113778948     steps=  131 RMS= 0.66806E-02 Markov E=    -120.891869627383     t=     1131.3
guidesymopt> initial guidesym value for identity orientation=    -19.69124789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70779795    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70521168     iterations=    11 aa      1.11584        0.347756       -0.644094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85235686     iterations=    12 aa     0.121719E-01    0.408557        0.530951    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74136759     iterations=     7 aa     0.521978E-01     2.56232       -0.767816    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74136759     iterations=    10 aa     0.761617       -0.144902        0.996787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86402961     iterations=    10 aa     -1.13374         1.43569        0.821622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70521168     iterations=    16 aa     -2.13208        0.430249        -1.06722    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74136759     iterations=     9 aa     0.839990        0.294519         1.98434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70521168     iterations=     9 aa      1.25984       -0.251958        -1.51347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84264134     iterations=     7 aa     0.213654       -0.211798        -2.72431    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74136759     iterations=     7 aa    -0.112680       -0.864447        -1.87307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13566454     iterations=    15 aa     -1.50585       -0.316388        0.462032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70521168     iterations=    10 aa     0.547603         1.04176        0.746433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84264134     iterations=    13 aa    -0.762395        -2.87309        0.212837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70521168     iterations=    14 aa      1.25012       -0.624987        -1.95917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13566454     iterations=     7 aa      1.52355       -0.606921       -0.455835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13566454     iterations=     8 aa      1.61407        0.245429        0.359354    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94047362     iterations=    23 aa     -1.16934       -0.964080         2.68546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70779795     iterations=    15 aa      2.14421        0.649664       -0.309672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70521168     iterations=    10 aa     -1.39303        -1.43537        0.173502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07508698     iterations=    10 aa      1.02648         2.33507        0.943879    
guidesymopt> BEST orientation guidesym value     -20.94047362     for aa     -1.169344479       -0.9640801360         2.685464338     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6751138     RMS=    0.6680583111E-02
guidesymcheck> mean and sd:         0.4425074360        0.3855930706 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.6279691910        1.6279691910       -3.3330974121
      29        1.9701785151        1.9701785151       -3.1355174405
guidesymcheck> suggest replacing atom       29 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18466 E=     -120.1155425663 steps=  101 RMS= 0.60344E-02                               t=     1131.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18467 E=     -119.8378453664 steps=   70 RMS= 0.64084E-02                               t=     1131.4
guidesymcheck> mean and sd:         0.4278649394        0.3256790344 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18468 E=    -119.799325887387     steps=  168 RMS= 0.65547E-02 Markov E=    -120.675113778948     t=     1131.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18469 E=    -120.892915862674     steps=   73 RMS= 0.77129E-02 Markov E=    -120.675113778948     t=     1131.5
guidesymopt> initial guidesym value for identity orientation=    -19.90247284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85792345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10193239     iterations=    13 aa     0.628589        -1.62269        -1.29661    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24565113     iterations=     9 aa      1.11734        -1.37817        -1.18697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24565113     iterations=    21 aa     0.419915        -1.98245        -1.81839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01270837     iterations=     9 aa      1.48122         1.71824        -1.12455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24565113     iterations=     9 aa     -1.23193        -1.12440         1.31797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24565113     iterations=    13 aa     0.577940        -1.87953        -1.70718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10193239     iterations=    18 aa    -0.741012         1.52612        -1.18126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24565113     iterations=    10 aa      1.09021        -1.41127        -1.22052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76748446     iterations=     9 aa     -1.05481         1.58777         1.49226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06236178     iterations=     8 aa     -1.10091        -1.27078       -0.871209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79668157     iterations=    10 aa     0.611350        -2.25137         1.36763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62371537     iterations=     8 aa     -1.25547         2.08039       -0.257995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24565113     iterations=    13 aa     -1.25536        0.952646       -0.874314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01270837     iterations=     8 aa     -1.02088       -0.852077        -1.96869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74242100     iterations=    11 aa     0.703189       -0.425848        -1.08737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24565113     iterations=    12 aa     -1.49299        0.235466       -0.914435E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79668157     iterations=    11 aa     0.571717         1.01411        0.671417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24565113     iterations=    15 aa    -0.909847         1.43043        -1.41560    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05398992     iterations=    11 aa    -0.411472        0.973980       -0.629343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85792345     iterations=    19 aa     -1.01909        0.503890        -2.00070    
guidesymopt> BEST orientation guidesym value     -21.05398992     for aa    -0.4114720183        0.9739802276       -0.6293430678     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8929159     RMS=    0.7712854721E-02
guidesymcheck> mean and sd:         0.4331990631        0.3336846883 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3913694045        0.2812153112 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18470 E=    -120.134465659040     steps=  111 RMS= 0.60080E-02 Markov E=    -120.892915862674     t=     1131.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18471 E=    -120.417456611815     steps=   68 RMS= 0.68821E-02 Markov E=    -120.892915862674     t=     1131.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18472 E=    -120.204256333986     steps=   60 RMS= 0.47807E-02 Markov E=    -120.892915862674     t=     1131.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18473 E=    -119.650643782550     steps=  102 RMS= 0.71031E-02 Markov E=    -120.892915862674     t=     1131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18474 E=    -119.837393889031     steps=   79 RMS= 0.77157E-02 Markov E=    -120.892915862674     t=     1131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18475 E=    -120.619599971659     steps=  105 RMS= 0.67822E-02 Markov E=    -120.892915862674     t=     1131.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18476 E=    -120.168635654479     steps=   67 RMS= 0.63178E-02 Markov E=    -120.892915862674     t=     1131.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18477 E=    -119.780740790167     steps=   67 RMS= 0.73670E-02 Markov E=    -120.892915862674     t=     1132.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18478 E=    -119.717633873745     steps=  122 RMS= 0.72583E-02 Markov E=    -120.892915862674     t=     1132.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18479 E=    -120.053034018135     steps=   80 RMS= 0.75089E-02 Markov E=    -120.892915862674     t=     1132.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18480 E=    -120.659977265192     steps=   68 RMS= 0.67790E-02 Markov E=    -120.892915862674     t=     1132.1
guidesymopt> initial guidesym value for identity orientation=    -20.05703178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99010351    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29259349     iterations=    14 aa      1.13901         1.09731        -2.76716    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76112748     iterations=    11 aa      1.04472         2.53167        -1.00519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99010351     iterations=    20 aa     -1.03509        0.152719        -1.45722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99010351     iterations=    12 aa     0.548173        -1.16310         2.45750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99010351     iterations=    12 aa     -1.04288        0.391046        -1.83764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30211149     iterations=    15 aa     0.907984         2.30632       -0.594911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18906397     iterations=    10 aa     0.404196        0.387115        -2.07553    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29259349     iterations=    11 aa     0.966586        -1.89476       -0.383833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04372414     iterations=    22 aa    -0.605500         1.34613         2.26807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01093830     iterations=    10 aa      1.00684         1.49575       -0.503349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23509690     iterations=    11 aa     -1.62056       -0.665841        0.447265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76112748     iterations=    13 aa     0.833116        0.270217         1.93380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04372414     iterations=    19 aa      1.18439        -2.20478         1.54712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20424363     iterations=    12 aa      1.23686         1.12219        -1.07745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99010351     iterations=    17 aa    -0.430263         2.44038         1.12955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99010351     iterations=    14 aa     0.135017        -1.11979         1.90335    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29259349     iterations=    16 aa    -0.683625        0.782536       -0.136298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99010351     iterations=    12 aa      2.27626        0.974356E-01   -0.663235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99010351     iterations=    11 aa      2.30315       -0.642369       -0.973681    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29259349     iterations=     9 aa     -2.14300        -1.81498        -1.59801    
guidesymopt> BEST orientation guidesym value     -21.29259349     for aa      1.139009169         1.097310584        -2.767164280     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6599773     RMS=    0.6779015048E-02
guidesymcheck> mean and sd:         0.4096605485        0.3124490091 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3818566797        0.2703974683 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18481 E=    -120.364649654723     steps=   82 RMS= 0.50705E-02 Markov E=    -120.659977265192     t=     1132.2
guidesymopt> initial guidesym value for identity orientation=    -20.27981297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91589257    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35574824     iterations=     7 aa      1.22935        -1.35020       -0.585168    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20590593     iterations=    10 aa    -0.585253        -1.08008        -1.56445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22421251     iterations=    12 aa    -0.410001         2.09432        -2.03798    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18881832     iterations=    14 aa     -1.15422        -1.02662         2.66972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91589257     iterations=     8 aa     0.606275         2.24255        0.738769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20830040     iterations=     9 aa    -0.232866        0.396288        0.579963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26546268     iterations=     8 aa      1.62805        0.430592        0.649777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23426013     iterations=     7 aa     -1.02873        -1.80242         2.06794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91497724     iterations=    13 aa      1.25589       -0.530295        -1.94988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75429979     iterations=    20 aa      1.96341         2.20495        -1.52838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11605247     iterations=     8 aa      1.78706       -0.597137       -0.442140    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18881832     iterations=    16 aa    -0.888314        0.574187        0.429423    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18881832     iterations=    16 aa      2.22606       -0.111509        0.888684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78725581     iterations=     9 aa     -2.46824        0.303138        0.513296    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18881832     iterations=    16 aa    -0.805345        0.674807        0.205561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35574824     iterations=     7 aa      1.78045        0.823965         1.19049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37383063     iterations=     8 aa      2.43180         1.90739       -0.659876E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78725581     iterations=     8 aa     -2.43442        0.440075        0.465396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14501773     iterations=     8 aa    -0.200652        0.321022         1.56508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51592609     iterations=     8 aa     -2.34322        0.251330        -1.37409    
guidesymopt> BEST orientation guidesym value     -21.18881832     for aa    -0.8883136381        0.5741868037        0.4294228544     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3646497     RMS=    0.5070507677E-02
guidesymcheck> mean and sd:         0.4154948522        0.3097470751 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3886187300        0.2716987499 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.2096001856        1.7512927943       -2.8137968882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18482 E=    -120.423624928411     steps=   67 RMS= 0.67619E-02 Markov E=    -120.364649654723     t=     1132.3
guidesymopt> initial guidesym value for identity orientation=    -20.14581829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89562029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89562029     iterations=    11 aa     0.369508         1.16274        -1.84028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02744554     iterations=     9 aa    -0.632449        0.193538E-01     2.67197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98999918     iterations=    14 aa     -1.78947       -0.284135E-01    -2.11387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00544499     iterations=     9 aa      1.90447       -0.343612       -0.947164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69573882     iterations=    12 aa    -0.197920       -0.998500         1.38682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72656293     iterations=    13 aa     -2.14774        0.862987        -1.28947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60163948     iterations=    11 aa      1.07828       -0.495172        -2.04335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06766667     iterations=     8 aa     0.433442        0.162657       -0.568605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35295827     iterations=     8 aa     0.857940        0.738990       -0.582619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64149476     iterations=    23 aa     -1.39361        -2.74856         1.16812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72656293     iterations=     6 aa     -2.15801        0.118859       -0.940659    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89562029     iterations=    12 aa      2.18073       -0.390291        0.784834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72656293     iterations=    18 aa     -1.73598        -1.04890       -0.213728    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89562029     iterations=    13 aa      2.17642         1.48219         1.48287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98999918     iterations=     9 aa     -1.55010       -0.467930        -1.71038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69573882     iterations=    10 aa    -0.883163        0.998166        -2.64233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98999918     iterations=    15 aa     -1.42380       -0.636392        -1.51477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95517965     iterations=     8 aa     -1.48821       -0.861118        -1.88449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13270699     iterations=    12 aa      1.53576        0.170610        0.211472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95517965     iterations=     8 aa     0.684534E-01     1.74538       -0.253868    
guidesymopt> BEST orientation guidesym value     -20.89562029     for aa     0.3695077410         1.162743160        -1.840277801     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4236249     RMS=    0.6761941252E-02
guidesymcheck> mean and sd:         0.4517288493        0.3498893712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5285069449        1.5285069449       -3.0881204135
guidesymcheck> mean and sd:         0.4125179630        0.2786955933 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18483 E=    -119.749385556485     steps=  145 RMS= 0.58822E-02 Markov E=    -120.423624928411     t=     1132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18484 E=    -120.047227726425     steps=   86 RMS= 0.73270E-02 Markov E=    -120.423624928411     t=     1132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18485 E=    -120.032814770179     steps=   73 RMS= 0.68489E-02 Markov E=    -120.423624928411     t=     1132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18486 E=    -120.744427350214     steps=   97 RMS= 0.62674E-02 Markov E=    -120.423624928411     t=     1132.6
guidesymopt> initial guidesym value for identity orientation=    -19.97062609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72146094    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85221756     iterations=    10 aa    -0.828256       -0.340875       -0.485823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47137629     iterations=    23 aa      1.21717        0.262676        -1.40665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65266575     iterations=    19 aa      1.28962       -0.603781        -2.12851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91752042     iterations=     6 aa      1.41472        0.592463         1.30260    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60591498     iterations=     8 aa      1.00388       -0.464331E-01    0.762428    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85221756     iterations=     9 aa      2.25230        -1.20850        -1.10371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96302310     iterations=    11 aa     0.286701         1.51725       -0.173762E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91752042     iterations=     7 aa     -1.73508       -0.777671         1.17100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26991581     iterations=    11 aa     0.501611        0.638158        0.159189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65266575     iterations=    13 aa    -0.734641         1.27559         2.25640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26991581     iterations=    10 aa     0.568485        0.578223       -0.500168E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96302310     iterations=     9 aa    -0.996149         1.36522         1.25260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24276757     iterations=    21 aa      3.17364        0.134581        0.344180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72146094     iterations=    11 aa     0.436068         1.31641        -1.81755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24276757     iterations=     8 aa     -2.75139        -1.19948       -0.274246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77310771     iterations=    10 aa     0.591714        -1.65482         1.92161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86312701     iterations=    14 aa     -1.87515         1.75691        -1.06478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05161811     iterations=    13 aa    -0.895803        -1.23953        -1.36466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82530430     iterations=    13 aa    -0.398928        0.893035E-01   -0.103844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91042510     iterations=     6 aa      1.36506       -0.164457         1.85675    
guidesymopt> BEST orientation guidesym value     -20.85221756     for aa    -0.8282555950       -0.3408750568       -0.4858228589     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7444274     RMS=    0.6267361949E-02
guidesymcheck> mean and sd:         0.4335531032        0.3224686385 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4392737077        0.3324235965 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5258932264        2.0711759276       -3.6112283095
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18487 E=    -120.387686143503     steps=   76 RMS= 0.54373E-02 Markov E=    -120.744427350214     t=     1132.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18488 E=    -120.532857307835     steps=   74 RMS= 0.76234E-02 Markov E=    -120.744427350214     t=     1132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18489 E=    -119.492065378445     steps=   72 RMS= 0.74460E-02 Markov E=    -120.744427350214     t=     1132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18490 E=    -120.653008920451     steps=   72 RMS= 0.74188E-02 Markov E=    -120.744427350214     t=     1132.8
guidesymopt> initial guidesym value for identity orientation=    -20.09800322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79737605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61638131     iterations=    12 aa     -2.10018       -0.250213       -0.815744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61638131     iterations=    20 aa     -1.17293         1.20050         2.65417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99830532     iterations=    19 aa      1.51305         1.50423         1.51278    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79737605     iterations=     9 aa     -1.02723        0.263482         1.04791    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79737605     iterations=    21 aa     -1.16913       -0.251201         1.87032    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83837300     iterations=    17 aa      1.99115         2.13337        -1.50302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61638131     iterations=     8 aa     -1.56429        -1.27139       -0.117199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35259296     iterations=    10 aa      3.18370       -0.707200        0.387882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79737605     iterations=    13 aa      2.30276        0.964072         1.29285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77475536     iterations=    11 aa     0.175664        -1.00812         2.05211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42081599     iterations=     8 aa      2.20218        0.835161       -0.727247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90739304     iterations=     6 aa      1.13195       -0.315864         2.57115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35259296     iterations=    12 aa     0.213558        0.176260       -0.234514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77475536     iterations=    12 aa     -1.75125         2.28666         1.28208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06498826     iterations=    16 aa      2.05591       -0.933713        -1.72135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35259296     iterations=    12 aa    -0.640521E-01    0.317274         1.90999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35259296     iterations=    11 aa     0.229816        0.156909       -0.415238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77475536     iterations=    22 aa     0.626415E-01   -0.982501         1.85435    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83837300     iterations=    10 aa     0.304938       -0.985971        -1.23426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79737605     iterations=    13 aa    -0.779735E-01     1.07803        -1.22148    
guidesymopt> BEST orientation guidesym value     -20.83837300     for aa      1.991153308         2.133369016        -1.503017034     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6530089     RMS=    0.7418763341E-02
guidesymcheck> mean and sd:         0.4310222236        0.3131284392 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.3887074702        1.3887074702       -3.7419378709
      51        1.6070617242        1.6070617242       -3.5616169852
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18491 E=     -120.6533846259 steps=   56 RMS= 0.76523E-02                               t=     1132.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18492 E=     -118.7288313088 steps=   93 RMS= 0.66632E-02                               t=     1132.9
guidesymcheck> mean and sd:         0.4385978565        0.3083807578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5699551546        2.6021730482       -3.6058058406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18493 E=    -120.027150636470     steps=  196 RMS= 0.78792E-02 Markov E=    -120.653008920451     t=     1133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18494 E=    -120.387900568067     steps=   79 RMS= 0.56344E-02 Markov E=    -120.653008920451     t=     1133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18495 E=    -120.672544313049     steps=   62 RMS= 0.74061E-02 Markov E=    -120.653008920451     t=     1133.1
guidesymopt> initial guidesym value for identity orientation=    -20.02453307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77030990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27688897     iterations=    18 aa     0.338167       -0.494745E-01    -2.45716    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53840749     iterations=    12 aa     0.507096         1.01457        0.582336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53840749     iterations=    13 aa     -1.77341        -1.01138       -0.331023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03078184     iterations=    11 aa    -0.863994        -1.19050         2.31301    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85030534     iterations=    13 aa      1.10997        0.250206        -2.22958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19509419     iterations=     8 aa      1.56718        0.163059       -0.103729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61366392     iterations=    10 aa    -0.848920       -0.249142       -0.772306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12147548     iterations=     8 aa      1.83965        0.754394        -1.77737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03820025     iterations=     9 aa    -0.243772        -1.66876         1.73243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12147548     iterations=     4 aa     -1.66799        0.872416         1.55087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61366392     iterations=     8 aa     -1.00367         2.44726         1.15740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61366392     iterations=    13 aa     0.179230        -1.01442         1.94291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53840749     iterations=    14 aa     -2.15402       -0.848804E-01   -0.908930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67326744     iterations=    28 aa     -1.70585         1.39343       -0.282659E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19509419     iterations=    13 aa    -0.732688         1.90390        -2.00816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61366392     iterations=    13 aa    -0.814986       -0.320005       -0.606619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09558795     iterations=    11 aa      1.79091       -0.636142         2.18067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31441967     iterations=    19 aa      1.59073        0.718690        -2.64086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85030534     iterations=     9 aa     -1.96339        -1.38431       -0.842765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09558795     iterations=    10 aa     -1.66878         1.17084         1.58949    
guidesymopt> BEST orientation guidesym value     -20.77030990     for aa    -0.4683833711        0.9417471737       -0.4993771005     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6725443     RMS=    0.7406117827E-02
guidesymcheck> mean and sd:         0.4724992286        0.3325142483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4867307720        0.3470403766 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18496 E=    -120.293488539580     steps=   65 RMS= 0.53519E-02 Markov E=    -120.672544313049     t=     1133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18497 E=    -120.664915322293     steps=   69 RMS= 0.78053E-02 Markov E=    -120.672544313049     t=     1133.2
guidesymopt> initial guidesym value for identity orientation=    -20.03846582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74406577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66484059     iterations=     6 aa     -2.18142         1.64483         1.28895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16064506     iterations=     9 aa      1.07710       -0.869306       -0.855540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92550663     iterations=     8 aa     0.918565E-01     1.15914        -1.50615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84636165     iterations=    15 aa    -0.787856E-01   -0.932547         1.46464    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12311336     iterations=    17 aa    -0.749699        -1.63469         1.47901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90373512     iterations=    21 aa     0.902394       -0.223734        0.788944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54814230     iterations=    14 aa     0.986701       -0.826081E-01    -1.76966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90373512     iterations=    12 aa     0.986287        0.576813         2.19157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06696573     iterations=    17 aa     0.320471       -0.569494         1.04427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90373512     iterations=    18 aa    -0.600273         2.25240       -0.678158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17704779     iterations=    12 aa      1.79174         1.59685        -1.36835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05651869     iterations=    10 aa     0.818140        -1.84359        -1.49699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90373512     iterations=    16 aa     0.993307        0.140201         1.49391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04421026     iterations=    11 aa    -0.806879         1.33744        -1.95470    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92550663     iterations=    18 aa      2.28319        0.808491         1.26965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90373512     iterations=    14 aa     0.999254        0.457940         2.01573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34823767     iterations=    10 aa      1.14106         1.34354        -1.15445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74406577     iterations=    12 aa     -2.04608       -0.563568       -0.895352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29603503     iterations=     9 aa      2.08882        0.163465        0.619674    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92550663     iterations=    10 aa     -1.02658        0.340191        0.891185    
guidesymopt> BEST orientation guidesym value     -20.92550663     for aa     0.9185650488E-01     1.159139748        -1.506153827     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6649153     RMS=    0.7805304924E-02
guidesymcheck> mean and sd:         0.4726694666        0.3322493797 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4753599358        0.3351200497 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18498 E=    -120.307155728193     steps=   93 RMS= 0.64496E-02 Markov E=    -120.664915322293     t=     1133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18499 E=    -120.005455109967     steps=   61 RMS= 0.70441E-02 Markov E=    -120.664915322293     t=     1133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18500 E=    -120.665703025710     steps=   71 RMS= 0.72391E-02 Markov E=    -120.664915322293     t=     1133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18501 E=    -120.248921168342     steps=  104 RMS= 0.50416E-02 Markov E=    -120.665703025710     t=     1133.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18502 E=    -119.965164025529     steps=   67 RMS= 0.79479E-02 Markov E=    -120.665703025710     t=     1133.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18503 E=    -120.319990156886     steps=  111 RMS= 0.69990E-02 Markov E=    -120.665703025710     t=     1133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18504 E=    -119.649627919453     steps=  105 RMS= 0.50805E-02 Markov E=    -120.665703025710     t=     1133.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18505 E=    -120.005744117634     steps=   73 RMS= 0.76486E-02 Markov E=    -120.665703025710     t=     1133.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18506 E=    -120.552145607964     steps=   69 RMS= 0.61101E-02 Markov E=    -120.665703025710     t=     1133.7
guidesymopt> initial guidesym value for identity orientation=    -19.96461655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89068732    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69836064     iterations=    12 aa      1.08451         2.17800        0.261706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75761866     iterations=    18 aa     -2.71797         1.53647         1.33040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35350427     iterations=     8 aa     0.865875         1.55300         2.14947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49022457     iterations=     9 aa    -0.334769        -1.42107       -0.621590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75761866     iterations=    11 aa    -0.188100       -0.874864         1.15375    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99362472     iterations=    13 aa     0.212107       -0.986045        -1.29031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70749097     iterations=     8 aa      2.47586        0.167443       -0.995035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75761866     iterations=    23 aa    -0.372971        -3.58942        -1.07028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49022457     iterations=     8 aa     0.951432        -1.14950        0.889008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09044517     iterations=    17 aa      1.73267        0.413281        0.512465    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09044517     iterations=     8 aa    -0.672108        -1.65448         2.06880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15423694     iterations=     9 aa     -1.65846        0.726022       -0.800079    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99362472     iterations=    11 aa    -0.628178        -1.13941        -2.55253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89068732     iterations=    12 aa      2.19304       -0.247798        0.811940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35350427     iterations=     9 aa     0.286917         2.28617        -1.83434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89068732     iterations=    13 aa      2.28259        0.712666         1.23342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89068732     iterations=    10 aa     -1.24190        -2.17216        -1.38502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25375179     iterations=     8 aa    -0.276816E-01    0.558447         2.08631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75761866     iterations=    23 aa      1.70839         1.53918       -0.104199E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35350427     iterations=    11 aa     0.855058        -1.16444        -1.09270    
guidesymopt> BEST orientation guidesym value     -20.99362472     for aa     0.2121065360       -0.9860449326        -1.290313404     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5521456     RMS=    0.6110102877E-02
guidesymcheck> mean and sd:         0.4481392065        0.3013309550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4080857495        1.4080857495       -2.5952740050
guidesymcheck> mean and sd:         0.4418618236        0.2850396356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3977929101        1.6559160849       -3.5481424488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18507 E=    -119.699486661700     steps=  120 RMS= 0.71887E-02 Markov E=    -120.552145607964     t=     1133.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18508 E=    -119.699574354956     steps=  134 RMS= 0.68004E-02 Markov E=    -120.552145607964     t=     1133.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18509 E=    -120.170665117438     steps=  126 RMS= 0.65794E-02 Markov E=    -120.552145607964     t=     1133.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18510 E=    -118.850453878528     steps=  151 RMS= 0.77941E-02 Markov E=    -120.552145607964     t=     1134.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18511 E=    -120.535495361642     steps=   94 RMS= 0.78577E-02 Markov E=    -120.552145607964     t=     1134.0
guidesymopt> initial guidesym value for identity orientation=    -20.00829297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78606714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42483844     iterations=     9 aa    -0.535630         1.62242        0.233071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01993895     iterations=     9 aa      2.20106         1.28054        -1.07783    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92054159     iterations=     9 aa    -0.375135         2.34967       -0.859523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14138022     iterations=     6 aa      1.38966         1.37206        0.814125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78606714     iterations=    10 aa     -2.29692        0.312611        -1.00523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37067728     iterations=    12 aa    -0.923142         3.17228       -0.357085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14138022     iterations=     7 aa    -0.641135        -1.30152         1.57788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79140541     iterations=    15 aa     -1.07063        0.276718        0.993264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42483844     iterations=    15 aa      1.01106        -1.11804        0.932804    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92257926     iterations=    13 aa     0.737137       -0.575093       -0.225595E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76403868     iterations=     8 aa     0.149249         2.41424        0.838971    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92257926     iterations=    14 aa     0.480876       -0.828681       -0.729774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76403868     iterations=    12 aa     -1.75160         2.22839         1.33107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65861817     iterations=    13 aa     -2.54902         1.31086         1.35358    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92054159     iterations=    21 aa     0.793208       -0.459930        0.120814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23119978     iterations=    12 aa    -0.427521         2.19312        -2.24289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17707851     iterations=     9 aa    -0.471959         1.99623       -0.146844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42483844     iterations=    10 aa      1.38468       -0.814422         1.40991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76403868     iterations=    13 aa    -0.293341       -0.877002         1.06230    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92054159     iterations=     9 aa     -2.10313        0.765968        0.263675    
guidesymopt> BEST orientation guidesym value     -20.92257926     for aa     0.7371367612       -0.5750930583       -0.2255945420E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5354954     RMS=    0.7857745580E-02
guidesymcheck> mean and sd:         0.4492638850        0.2802481141 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4319237092        0.2509211239 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18512 E=    -120.244210849474     steps=  128 RMS= 0.67689E-02 Markov E=    -120.535495361642     t=     1134.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18513 E=    -119.430560575689     steps=   95 RMS= 0.66732E-02 Markov E=    -120.535495361642     t=     1134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18514 E=    -120.487427214165     steps=   52 RMS= 0.59612E-02 Markov E=    -120.535495361642     t=     1134.2
guidesymopt> initial guidesym value for identity orientation=    -19.93221743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74068068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10419106     iterations=    10 aa    -0.939251E-01    0.142621        -1.34367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94776014     iterations=     9 aa      1.01977        0.162227         1.48786    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94776014     iterations=    16 aa     -1.64658         1.47813       -0.897356E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79558301     iterations=    11 aa      2.30105        0.667186         1.19617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28930991     iterations=    13 aa    -0.120369        -1.52103       -0.139430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68757664     iterations=    18 aa    -0.862160         2.46570         1.10485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36246825     iterations=    12 aa     0.119176        0.321110       -0.843271    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94776014     iterations=    14 aa     -2.12504        0.696509        0.367866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28930991     iterations=     9 aa    -0.483731E-01    -1.52375       -0.640232E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28930991     iterations=    16 aa     0.779266        -1.37418        0.804406    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94776014     iterations=    17 aa     0.962371        0.806805         2.44047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21766180     iterations=    14 aa     -1.13560       -0.421492         1.37633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32861954     iterations=    12 aa    -0.611925         1.59559        0.301800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20022945     iterations=    14 aa     -1.06595       -0.907995        -2.12069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68757664     iterations=    14 aa      1.70319         1.52776        0.192373E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68757664     iterations=    10 aa    -0.897640        0.830289        -2.67183    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94776014     iterations=    21 aa     -2.32952       -0.265046        0.814035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79558301     iterations=    14 aa      1.23407        -1.72173       -0.174738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32861954     iterations=     7 aa     -1.17906         1.32316        0.832499    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94776014     iterations=     9 aa     -1.33954         1.78062       -0.303881    
guidesymopt> BEST orientation guidesym value     -20.94776014     for aa     -2.125039945        0.6965090579        0.3678660923     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4874272     RMS=    0.5961206622E-02
guidesymcheck> mean and sd:         0.4511831024        0.3006091847 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4458999579        0.3017537774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4435523568        2.5714494340       -2.5459184935
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18515 E=    -119.815662026862     steps=   92 RMS= 0.68707E-02 Markov E=    -120.487427214165     t=     1134.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18516 E=    -119.798476255987     steps=  122 RMS= 0.71423E-02 Markov E=    -120.487427214165     t=     1134.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18517 E=    -120.655110144835     steps=  124 RMS= 0.74337E-02 Markov E=    -120.487427214165     t=     1134.5
guidesymopt> initial guidesym value for identity orientation=    -19.93209442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06614220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48481208     iterations=    12 aa      1.58015         1.16246        -1.67785    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89271905     iterations=     9 aa    -0.328424        -1.08215        -2.28075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38907735     iterations=     7 aa    -0.928904        -1.48993         1.47484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80215909     iterations=    15 aa    -0.213238         1.07173        -1.05354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80215909     iterations=    16 aa      2.28337        0.246500         1.02579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24331304     iterations=    15 aa      1.34585        0.274671       -0.746447    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89271905     iterations=     7 aa     -2.32549        0.172316        0.572536    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89271905     iterations=    14 aa     0.961068        0.230719         1.59754    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89271905     iterations=     7 aa     0.860968        0.877993         2.59191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88638560     iterations=     9 aa    -0.568042E-01   -0.163789        -1.06928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80215909     iterations=    13 aa      1.89836       -0.963405        0.384887    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89271905     iterations=    10 aa      1.78600         2.25789        -1.34902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69491725     iterations=    10 aa     -2.17753       -0.222546        0.684142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83290617     iterations=    12 aa     0.808351        -1.10539         2.78767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48481208     iterations=    10 aa     -2.00974        0.217809         1.79150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48481208     iterations=    16 aa      2.11935        0.651605        -2.06715    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89271905     iterations=    29 aa     0.250779       -0.909954        -1.26065    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22723783     iterations=    14 aa     0.846557        -1.98218        -1.49579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80215909     iterations=    10 aa      1.83050        -1.07099        0.314243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11095986     iterations=     8 aa      2.36455         1.25227        0.122036    
guidesymopt> BEST orientation guidesym value     -20.89271905     for aa     0.9610676059        0.2307193413         1.597542158     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6551101     RMS=    0.7433685717E-02
guidesymcheck> mean and sd:         0.4233334826        0.2837639992 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4471260731        0.3364404528 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5819921661        2.2503455624       -3.4439797086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18518 E=    -119.990082053289     steps=  110 RMS= 0.68836E-02 Markov E=    -120.655110144835     t=     1134.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18519 E=    -119.361466850992     steps=   96 RMS= 0.70196E-02 Markov E=    -120.655110144835     t=     1134.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18520 E=    -119.759963389724     steps=   82 RMS= 0.73932E-02 Markov E=    -120.655110144835     t=     1134.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18521 E=    -121.069672249281     steps=  126 RMS= 0.70147E-02 Markov E=    -120.655110144835     t=     1134.7
guidesymopt> initial guidesym value for identity orientation=    -20.29386998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83888144    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98102561     iterations=     7 aa     0.844639E-01   -0.985647        -1.47844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10145460     iterations=     9 aa     0.444596        -1.90404        -1.52204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58745638     iterations=     9 aa    -0.509885         1.30061         1.85224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49988871     iterations=    12 aa      1.35579         1.29591        -1.40856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87298975     iterations=    14 aa      2.30521        0.174102       -0.601612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83888144     iterations=    11 aa    -0.864875        0.546508        0.392895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03240021     iterations=    10 aa    -0.802396E-01    -1.08768         2.76232    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98102561     iterations=    13 aa     -1.70785        -2.31161         1.37466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31143719     iterations=    12 aa     -1.51443       -0.601946        0.364097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83888144     iterations=     7 aa    -0.760741        0.673755        0.987476E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98102561     iterations=    13 aa    -0.413132         2.32441       -0.734678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58745638     iterations=     9 aa    -0.577060         1.29651         1.92601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18092933     iterations=     8 aa    -0.749210         1.24251        0.922355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16638876     iterations=    12 aa    -0.603135       -0.621039        -2.39764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63825137     iterations=    10 aa    -0.303615       -0.709731        0.589603    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98102561     iterations=    15 aa     0.382938       -0.839968       -0.847829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47858760     iterations=     9 aa     0.272541        0.158316       -0.828364    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87298975     iterations=    18 aa      2.34137       -0.650940       -0.931946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43297471     iterations=     9 aa    -0.567111        -1.93564       -0.916876    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98102561     iterations=     8 aa    -0.689202        -1.07112        -2.64165    
guidesymopt> BEST orientation guidesym value     -20.98102561     for aa     -1.707851269        -2.311607296         1.374658074     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0696722     RMS=    0.7014689010E-02
guidesymcheck> mean and sd:         0.4275741046        0.2709407480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4133284507        0.2559560292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.2405904310        1.6291397194       -3.0819692150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18522 E=    -121.068973411163     steps=   69 RMS= 0.61702E-02 Markov E=    -121.069672249281     t=     1134.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18523 E=    -120.692311236676     steps=   75 RMS= 0.62047E-02 Markov E=    -121.068973411163     t=     1134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18524 E=    -120.134051846036     steps=  101 RMS= 0.71068E-02 Markov E=    -121.068973411163     t=     1134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18525 E=    -120.511060694852     steps=   95 RMS= 0.48350E-02 Markov E=    -121.068973411163     t=     1135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18526 E=    -118.148759800242     steps=  114 RMS= 0.76261E-02 Markov E=    -121.068973411163     t=     1135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18527 E=    -119.964858264799     steps=   69 RMS= 0.68559E-02 Markov E=    -121.068973411163     t=     1135.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18528 E=    -120.627106050686     steps=  121 RMS= 0.54886E-02 Markov E=    -121.068973411163     t=     1135.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18529 E=    -121.292051863504     steps=  109 RMS= 0.69741E-02 Markov E=    -121.068973411163     t=     1135.2
guidesymopt> initial guidesym value for identity orientation=    -20.15039199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74011568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78554962     iterations=    13 aa    -0.986330        0.245964        -1.74011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42127448     iterations=    14 aa     0.421425       -0.203086E-01    -2.09440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55277578     iterations=    14 aa    -0.718270         2.47943        0.776132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55277578     iterations=    15 aa     0.136421       -0.798316         1.50441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49899953     iterations=     8 aa     0.309690E-01     1.17768        0.866442    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80562869     iterations=     7 aa     -1.45380        -2.17762        -1.48494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74011568     iterations=    13 aa     0.913169        -2.06682       -0.345007    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86938797     iterations=    13 aa     -1.72621        -2.22157         1.38164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05439534     iterations=    12 aa      1.81563       -0.945818         1.87740    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51755886     iterations=    16 aa      1.15005       -0.321885        -1.96844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49899953     iterations=    10 aa      1.45396       -0.461939        -2.33954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42127448     iterations=    23 aa     -1.16229        -2.54293        0.639007E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86938797     iterations=    13 aa     -2.04614        0.913092        0.253674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06095741     iterations=     8 aa    -0.412635E-01    -1.00472       -0.352746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49899953     iterations=     5 aa     -1.50082        -1.36534       -0.404593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80562869     iterations=    14 aa    -0.608996        0.852735       -0.416227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50248121     iterations=    21 aa     0.627537       -0.876637         2.01646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28859608     iterations=     6 aa     0.937750E-01   -0.661923        -2.66073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74011568     iterations=     8 aa     0.465532         1.02722        -2.12851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42127448     iterations=     9 aa      3.15175       -0.652521        0.530288    
guidesymopt> BEST orientation guidesym value     -20.86938797     for aa     -1.726213909        -2.221570440         1.381643403     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2920519     RMS=    0.6974112841E-02
guidesymcheck> mean and sd:         0.4388173589        0.2689677230 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509632306        0.2828809768 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18530 E=    -121.118422306735     steps=   68 RMS= 0.67373E-02 Markov E=    -121.292051863504     t=     1135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18531 E=    -120.262168907836     steps=   75 RMS= 0.68802E-02 Markov E=    -121.292051863504     t=     1135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18532 E=    -121.029228096691     steps=   85 RMS= 0.69909E-02 Markov E=    -121.292051863504     t=     1135.4
guidesymopt> initial guidesym value for identity orientation=    -20.10427878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72831625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21745972     iterations=     8 aa    -0.313825         1.86859       -0.915237    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85059475     iterations=    11 aa      1.12165       -0.992009         3.08990    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05346598     iterations=     8 aa      1.06342        0.405132E-01     1.08243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31312670     iterations=    16 aa    -0.700719E-01    0.336575         1.65372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85059475     iterations=    17 aa    -0.663959       -0.596465        0.880962E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47693615     iterations=     9 aa     0.196960        0.827579        0.328225    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05346598     iterations=    25 aa    -0.149909        -1.22913        -2.03844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22893706     iterations=    11 aa     0.884495         1.04755       -0.135460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47693615     iterations=    20 aa     -1.05416        0.601910         2.67798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21239160     iterations=     9 aa     -1.31511        -2.59099        0.656189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26515225     iterations=    10 aa      1.37655       -0.443509        -1.93729    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05346598     iterations=    13 aa    -0.384234        -1.27203        -2.32932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64926353     iterations=     9 aa      2.33397         1.35534         1.28507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85059475     iterations=    15 aa      1.40303         1.77141        0.231895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85059475     iterations=    15 aa    -0.996473        0.395518        -1.95826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68558999     iterations=     9 aa      2.44585        0.483895       -0.646516    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05346598     iterations=    12 aa    -0.116350        -1.22063        -1.99316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31312670     iterations=    12 aa     -1.22700        -2.56130        0.791524E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05346598     iterations=    18 aa      1.07831        0.377514         1.61618    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05346598     iterations=    11 aa    -0.374512        -1.27078        -2.31807    
guidesymopt> BEST orientation guidesym value     -21.05346598     for aa    -0.1163499179        -1.220634302        -1.993157889     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0292281     RMS=    0.6990854616E-02
guidesymcheck> mean and sd:         0.4033274196        0.3351043230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.2478254066        2.2478254066       -2.9288187338
guidesymcheck> mean and sd:         0.3969657085        0.2835833096 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.3811660341        1.8376969750       -3.0639323797
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18533 E=    -121.195921042907     steps=   83 RMS= 0.68876E-02 Markov E=    -121.029228096691     t=     1135.4
guidesymopt> initial guidesym value for identity orientation=    -20.08094389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63439604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26707912     iterations=     9 aa      2.42609        -1.12841         1.51352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73363119     iterations=    11 aa     0.400184         2.31011        0.719625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09069214     iterations=    16 aa      2.40917         1.90288       -0.177581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36715151     iterations=    15 aa     0.499083         1.66960        -1.71120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35361464     iterations=    15 aa      2.58450         2.24324        0.141304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60623193     iterations=    18 aa    -0.162723       -0.737034        0.816695    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83920806     iterations=    20 aa     0.387760E-01    -1.22757        -1.82282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63439604     iterations=     9 aa      2.22374        0.254969E-01    0.952095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73363119     iterations=    11 aa      1.82999         1.29309       -0.107089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14141704     iterations=     7 aa     0.101518         2.09985       -0.215140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35361464     iterations=    12 aa     -2.09532        -1.93724       -0.104974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73363119     iterations=    14 aa     0.118291         2.38355        0.836040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63439604     iterations=    18 aa      1.81814        -1.02754        0.342453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63439604     iterations=    11 aa      2.01535       -0.666307        0.576172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19435024     iterations=    13 aa     -2.20920       -0.334159        -1.69930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32071590     iterations=    19 aa     -2.50230       -0.528565        0.375908E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21714730     iterations=    11 aa     0.846639         1.33577         1.13635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12417311     iterations=     9 aa     0.635646         1.52270       -0.452977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60623193     iterations=    20 aa    -0.361718       -0.639588        0.249645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23197773     iterations=     8 aa      1.57028       -0.634096         1.54231    
guidesymopt> BEST orientation guidesym value     -20.83920806     for aa     0.3877595394E-01    -1.227567850        -1.822819343     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1959210     RMS=    0.6887611801E-02
guidesymcheck> mean and sd:         0.4628326883        0.3706041763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9859105998        1.9859105998       -2.6534953503
guidesymcheck> mean and sd:         0.4664940250        0.3498025610 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7084792475        2.5832507523       -3.1065279653
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18534 E=    -119.609226465078     steps=  125 RMS= 0.71453E-02 Markov E=    -121.195921042907     t=     1135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18535 E=    -118.823583261319     steps=   91 RMS= 0.58728E-02 Markov E=    -121.195921042907     t=     1135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18536 E=    -118.194397064340     steps=  112 RMS= 0.72134E-02 Markov E=    -121.195921042907     t=     1135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18537 E=    -120.846151794570     steps=   78 RMS= 0.71164E-02 Markov E=    -121.195921042907     t=     1135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18538 E=    -121.198496390180     steps=   56 RMS= 0.56671E-02 Markov E=    -121.195921042907     t=     1135.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18539 E=    -119.564179115170     steps=  111 RMS= 0.75589E-02 Markov E=    -121.198496390180     t=     1135.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18540 E=    -120.205226969915     steps=   83 RMS= 0.67562E-02 Markov E=    -121.198496390180     t=     1135.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18541 E=    -120.869653605829     steps=   95 RMS= 0.67905E-02 Markov E=    -121.198496390180     t=     1135.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18542 E=    -120.449247879580     steps=  110 RMS= 0.70193E-02 Markov E=    -121.198496390180     t=     1136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18543 E=    -121.196452237535     steps=   66 RMS= 0.75880E-02 Markov E=    -121.198496390180     t=     1136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18544 E=    -119.944910878466     steps=  157 RMS= 0.45366E-02 Markov E=    -121.196452237535     t=     1136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18545 E=    -121.298330570036     steps=   79 RMS= 0.71978E-02 Markov E=    -121.196452237535     t=     1136.2
guidesymopt> initial guidesym value for identity orientation=    -19.82846447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46970873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21139007     iterations=    19 aa      1.32314       -0.990559E-01    -1.56088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89332834     iterations=    11 aa     0.551593E-01    -1.11535        0.244944E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30851705     iterations=    15 aa     -2.34773       -0.194731       -0.710609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24846160     iterations=    11 aa     0.157481        -2.37465       -0.640308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00306430     iterations=    11 aa    -0.753636E-01    -2.20877         1.87603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18869736     iterations=    12 aa     -1.26737        -1.87429       -0.266635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00210431     iterations=     7 aa     0.292450       -0.406574E-01    0.333639    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42787842     iterations=    11 aa      2.36589       -0.266437       -0.789238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90846502     iterations=    14 aa    -0.957995E-01   -0.109662       -0.789241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21139007     iterations=    13 aa     -1.74417       -0.962713       -0.413794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01597053     iterations=    21 aa     0.515190        -2.34252         2.46783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25959428     iterations=    12 aa     -1.78040         2.17552         1.07463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42327313     iterations=    14 aa     0.473460E-01    -1.04891         1.93243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04813384     iterations=    14 aa     -1.01728        0.587161       -0.146875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85718575     iterations=     8 aa    -0.881664         1.79926         1.59009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82761030     iterations=     8 aa     0.942323E-01   -0.656014        0.604627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14519988     iterations=     7 aa     -1.70993       -0.589221        -1.80458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43714898     iterations=    35 aa     -2.21150        -1.34064         1.08514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24846160     iterations=    16 aa     0.915090        -2.12061       -0.303829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21255178     iterations=    12 aa    -0.903887        0.787319         2.53065    
guidesymopt> BEST orientation guidesym value     -20.46970873     for aa    -0.4652767414         1.103952836       -0.5125153087     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2983306     RMS=    0.7197823356E-02
guidesymcheck> mean and sd:         0.4920930732        0.3479772628 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4885656905        0.3414398228 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18546 E=    -121.243738764715     steps=   73 RMS= 0.78560E-02 Markov E=    -121.298330570036     t=     1136.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18547 E=    -120.859433513203     steps=   76 RMS= 0.76428E-02 Markov E=    -121.298330570036     t=     1136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18548 E=    -120.373514716395     steps=  102 RMS= 0.61962E-02 Markov E=    -121.298330570036     t=     1136.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18549 E=    -119.355929754682     steps=  156 RMS= 0.55498E-02 Markov E=    -121.298330570036     t=     1136.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18550 E=    -121.307955334158     steps=   58 RMS= 0.48392E-02 Markov E=    -121.298330570036     t=     1136.5
guidesymopt> initial guidesym value for identity orientation=    -19.86284300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40321066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34764885     iterations=    16 aa     -1.05109        0.370417        -2.12693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09735706     iterations=     9 aa      1.29196       -0.859077        -1.17548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29120987     iterations=     8 aa     -1.55443         2.30639       -0.807745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92532167     iterations=    21 aa     0.687113        -1.16078        -1.56584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36929420     iterations=    17 aa      2.12939        0.773628       -0.356163    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46890477     iterations=    14 aa     -2.36031       -0.291182        0.682332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06120770     iterations=     8 aa     0.171221        0.431624         2.73506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34764885     iterations=    15 aa    -0.406248       -0.810539        0.535030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01642800     iterations=     7 aa     -1.18907         1.24519        0.755080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91017516     iterations=    12 aa     -2.87859         1.15457        0.141284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01642800     iterations=    12 aa    -0.302209         1.63854       -0.116883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11422373     iterations=    12 aa     0.151873        -1.41293        -1.18772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12852019     iterations=    17 aa     -1.98526        -1.19604       -0.541330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37923895     iterations=     9 aa      1.12727       -0.347837E-01    0.875915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81242670     iterations=    13 aa     0.524231         2.45936         1.39697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40321066     iterations=    14 aa     0.211384        0.975797        -1.72818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16731868     iterations=    10 aa    -0.882625         1.30395         2.23935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09792689     iterations=     9 aa      1.50254        -1.40354         1.35382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01642800     iterations=     9 aa     -1.27527        -1.19016        -1.68994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37923895     iterations=    14 aa      1.14418        0.469365         1.61405    
guidesymopt> BEST orientation guidesym value     -20.46890477     for aa     -2.360309278       -0.2911824931        0.6823318116     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3079553     RMS=    0.4839235631E-02
guidesymcheck> mean and sd:         0.4815737179        0.3372254349 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.8544264075        1.8544264075       -3.7036616322
guidesymcheck> mean and sd:         0.5296956787        0.4149347562 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.8383164517        2.4105479395       -2.5423527322
      30        1.9997308074        3.0430333733       -3.4953817247
guidesymcheck> suggest replacing atom       30 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18551 E=     -120.8700669276 steps=   89 RMS= 0.68600E-02                               t=     1136.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18552 E=     -120.9344263846 steps=   68 RMS= 0.61954E-02                               t=     1136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18553 E=    -120.703611741514     steps=   77 RMS= 0.59828E-02 Markov E=    -121.307955334158     t=     1136.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18554 E=    -120.941382571013     steps=  113 RMS= 0.67150E-02 Markov E=    -121.307955334158     t=     1136.7
guidesymopt> initial guidesym value for identity orientation=    -20.13178409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51674885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05108279     iterations=     8 aa     0.284949        -1.06098        0.398038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44689378     iterations=    13 aa    -0.882260        0.419660        -1.69535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43633199     iterations=     8 aa      1.37003        -1.45647        0.572049E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31062360     iterations=    21 aa     -2.58678        0.346431E-01    0.905680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44689378     iterations=    13 aa      1.51093         1.76294        0.407464    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61512190     iterations=     8 aa     -2.28546       -0.913524        0.958708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03280143     iterations=     8 aa     -1.24334         2.31488        -1.24388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05108279     iterations=     9 aa     -1.38035         1.65092        0.795605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08970055     iterations=     8 aa      1.84399         1.00008        -1.79853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99338380     iterations=    11 aa      2.10732        0.865159       -0.724660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32233591     iterations=    11 aa     -1.57718        -2.32289        0.710479E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43633199     iterations=    10 aa      1.73485        -1.04027        0.409405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05108279     iterations=     7 aa      1.70792         1.45970        -1.07111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99283350     iterations=     7 aa    -0.474083        0.418777         1.96302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06772915     iterations=    10 aa    -0.789330         1.55283         1.42090    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61512190     iterations=    19 aa     0.957112        0.150056         1.36060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93477505     iterations=     7 aa     -2.49096         1.29350        0.959431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43633199     iterations=    11 aa     -1.31466       -0.149119         1.70210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22458264     iterations=     9 aa     0.540761       -0.456787E-01    0.962818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08970055     iterations=     9 aa     0.779348         1.60440       -0.981129    
guidesymopt> BEST orientation guidesym value     -20.61512190     for aa     0.9571117942        0.1500561711         1.360602380     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9413826     RMS=    0.6715021582E-02
guidesymcheck> mean and sd:         0.5436698833        0.4178637663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5007448721        0.3587189600 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18555 E=    -120.406461379534     steps=   77 RMS= 0.60126E-02 Markov E=    -120.941382571013     t=     1136.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18556 E=    -120.177173699766     steps=  119 RMS= 0.66086E-02 Markov E=    -120.941382571013     t=     1136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18557 E=    -119.766560557536     steps=   88 RMS= 0.68672E-02 Markov E=    -120.941382571013     t=     1136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18558 E=    -121.261480198702     steps=  125 RMS= 0.64286E-02 Markov E=    -120.941382571013     t=     1137.0
guidesymopt> initial guidesym value for identity orientation=    -20.43073889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48928141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38424304     iterations=     9 aa      1.61058       -0.362395         1.68801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41348389     iterations=    14 aa     -1.33783        0.681688       -0.659672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33606747     iterations=    10 aa     -2.37163        0.709455         1.30342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29756254     iterations=     8 aa     0.393897        -1.21736         1.88510    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49899287     iterations=     9 aa     -1.47927         2.26540         1.27623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36103565     iterations=     8 aa     -1.96410         1.25397        -1.88859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45170131     iterations=     9 aa    -0.809185        0.826021         2.29168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35326035     iterations=    13 aa      1.01046       -0.369180         2.19149    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64437459     iterations=     8 aa    -0.805036       -0.294851       -0.284140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52447891     iterations=    19 aa     0.910173        0.228952       -0.837797    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64437459     iterations=    12 aa    -0.262607       -0.906445         1.46752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17233312     iterations=    10 aa    -0.391075         2.38249        -1.61268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45170131     iterations=     6 aa     -2.24479       -0.784542       -0.783528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63269104     iterations=    10 aa      1.92015         1.77728         1.70357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23901591     iterations=    14 aa      2.93823       -0.107574       -0.320254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37437203     iterations=    15 aa      1.48882       -0.448933       -0.535894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41348389     iterations=    13 aa    -0.593165        -1.78722         2.02165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49899287     iterations=     7 aa    -0.982454        0.178129E-01    -1.42968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29756254     iterations=     8 aa    -0.513921E-01    -1.15545         1.26451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48042282     iterations=    14 aa     0.611064       -0.121553       -0.851311    
guidesymopt> BEST orientation guidesym value     -20.64437459     for aa    -0.8050357486       -0.2948513471       -0.2841398216     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2614802     RMS=    0.6428576092E-02
guidesymcheck> mean and sd:         0.5363052551        0.4850320188 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        2.0097215928        2.0097215928       -3.7177964261
      54        2.1550571770        2.1550571770       -3.7303587874
guidesymcheck> suggest replacing atom       54 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18559 E=     -121.2619100034 steps=  108 RMS= 0.55844E-02                               t=     1137.1
guidesymcheck> suggest replacing atom       30 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18560 E=     -121.2604353322 steps=   62 RMS= 0.68883E-02                               t=     1137.1
guidesymcheck> mean and sd:         0.5199880136        0.5253662641 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        2.7146751409        2.8158281596       -3.7074385385
      28        2.8161925475        3.3554211493       -3.6833589405
guidesymcheck> suggest replacing atom       28 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18561 E=     -121.2613144965 steps=   73 RMS= 0.57267E-02                               t=     1137.2
guidesymcheck> suggest replacing atom        7 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18562 E=     -119.5801499321 steps=   64 RMS= 0.66968E-02                               t=     1137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18563 E=    -119.025425085876     steps=   97 RMS= 0.71007E-02 Markov E=    -121.261480198702     t=     1137.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18564 E=    -120.086571315169     steps=   91 RMS= 0.64547E-02 Markov E=    -121.261480198702     t=     1137.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18565 E=    -120.920068370728     steps=   72 RMS= 0.70988E-02 Markov E=    -121.261480198702     t=     1137.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18566 E=    -119.184215526315     steps=  110 RMS= 0.64081E-02 Markov E=    -121.261480198702     t=     1137.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18567 E=    -119.812200283632     steps=  101 RMS= 0.73604E-02 Markov E=    -121.261480198702     t=     1137.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18568 E=    -121.147395497186     steps=   69 RMS= 0.71132E-02 Markov E=    -121.261480198702     t=     1137.5
guidesymopt> initial guidesym value for identity orientation=    -20.33728970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72684296    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73502626     iterations=     9 aa     0.912202         2.17124        0.682417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41718936     iterations=     6 aa     0.444549E-01   -0.547985        -1.46257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73502626     iterations=    10 aa      2.32102       -0.523792       -0.755472    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76028442     iterations=     8 aa     0.806615       -0.554828        0.203317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58877519     iterations=    12 aa     -2.00281        0.320575         2.44591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47829020     iterations=     6 aa     -1.10727       -0.675031         2.76023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55029043     iterations=    11 aa    -0.441630E-01    -1.87235        0.339287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43758960     iterations=     7 aa     -1.47156         1.23479       -0.816874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52366009     iterations=    15 aa     0.312752        0.636738         1.67149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58877519     iterations=    15 aa      2.34298       -0.492432         1.98423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47829020     iterations=     8 aa      1.38985        -1.78846        0.662696E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46359392     iterations=    13 aa     -1.07736         1.45090         1.86679    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76028442     iterations=    21 aa      1.43075         2.24258        -1.39911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52366009     iterations=    10 aa     0.373430        0.576444         1.44505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58210828     iterations=    20 aa     -1.27020        0.632359        -1.06717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60126050     iterations=    12 aa     -1.68985        0.487224        0.713176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43758960     iterations=    11 aa      1.13613        0.841110         1.25547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72684296     iterations=     9 aa     0.965433        0.909249E-01    -1.15659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39087553     iterations=     9 aa     0.283337E-01     2.90099        0.982477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18591216     iterations=     9 aa     -1.81740         1.56174       -0.751211    
guidesymopt> BEST orientation guidesym value     -20.76028442     for aa      1.430746894         2.242579386        -1.399111193     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1473955     RMS=    0.7113213493E-02
guidesymcheck> mean and sd:         0.4706974229        0.3158407953 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5187313845        0.4063270731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8047930443        2.4519958783       -3.4249452889
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18569 E=    -121.191098765191     steps=  128 RMS= 0.72243E-02 Markov E=    -121.147395497186     t=     1137.6
guidesymopt> initial guidesym value for identity orientation=    -20.14295524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54315942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35152468     iterations=    21 aa      1.20364       -0.137682        -1.37674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39288937     iterations=     8 aa     0.355617E-01    0.306817        0.859527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45247170     iterations=     9 aa     -1.10066       -0.413917E-01     1.89517    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54315942     iterations=    11 aa     0.955331        0.274667E-01    -1.17183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53298765     iterations=     7 aa      1.84912         1.58717        -2.05452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39288937     iterations=     8 aa     0.398896       -0.214574        -2.99890    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59113073     iterations=     9 aa      1.72899        -2.05604        0.137468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41897320     iterations=    15 aa      1.23949         1.90265        0.278792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21858105     iterations=     8 aa    -0.757030         1.48018       -0.997997    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66828162     iterations=    12 aa     -1.74205        -1.82534        -1.70809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02095366     iterations=     8 aa     -1.34184        0.718110         1.52710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27920951     iterations=    16 aa     0.519091        -1.67192         1.28414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46864119     iterations=     7 aa     -2.38711        0.998837       -0.513691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54315942     iterations=    16 aa     -2.30314        0.984394        -1.05364    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85307648     iterations=     9 aa      1.02264       -0.195000        0.967915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53003778     iterations=     7 aa      1.69748        0.139104        0.249206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22555320     iterations=    13 aa      2.67447        0.633724       -0.880934E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45247170     iterations=     8 aa    -0.298631        0.886733       -0.461797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53298765     iterations=    14 aa     -1.94412       -0.266677         1.35832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06672159     iterations=    15 aa      2.53214       -0.293064         1.61282    
guidesymopt> BEST orientation guidesym value     -20.85307648     for aa      1.022642226       -0.1950004242        0.9679152658     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1910988     RMS=    0.7224322396E-02
guidesymcheck> mean and sd:         0.4852983030        0.3567659679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6951421685        1.6951421685       -3.6363472907
guidesymcheck> mean and sd:         0.4410199827        0.2762122812 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18570 E=    -121.182523983331     steps=   55 RMS= 0.77810E-02 Markov E=    -121.191098765191     t=     1137.7
guidesymopt> initial guidesym value for identity orientation=    -20.25743108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39148389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31103113     iterations=     7 aa     0.897089         1.44062         1.91695    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54046995     iterations=    10 aa     -1.45955       -0.143040        0.312000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30919718     iterations=    14 aa     -1.49313         1.31173         1.35891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27659070     iterations=    11 aa      2.64032        0.325874       -0.304513    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00958096     iterations=    13 aa     -2.08840        0.668120        0.466484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32757454     iterations=     5 aa    -0.101190        -2.21842         1.97322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25748589     iterations=     9 aa     0.489566         1.96632        -1.96087    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63329986     iterations=    16 aa      1.13177       -0.847453        0.262001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62657309     iterations=     7 aa      1.89306        -1.92305        0.175071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30919718     iterations=    16 aa     -1.42712       -0.709825        -1.60693    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00958096     iterations=    11 aa    -0.863295         2.02513       -0.516302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48796672     iterations=    21 aa      1.46754         1.18471        0.549739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30919718     iterations=    20 aa     -1.55145         1.27042         1.40260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32837482     iterations=    13 aa     0.323414       -0.196753        -1.28285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30919718     iterations=     9 aa    -0.561172         1.71388        0.634563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70706810     iterations=    17 aa     0.431237         1.35257        -1.79419    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00958096     iterations=     8 aa     -1.18879         1.81797       -0.317380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48796672     iterations=    13 aa      1.78821       -0.828282       -0.975004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42097750     iterations=    12 aa    -0.415304        -1.73382       -0.110562    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00958096     iterations=    11 aa    -0.428569        -1.17176        -2.16704    
guidesymopt> BEST orientation guidesym value     -21.00958096     for aa    -0.4285687443        -1.171755892        -2.167036532     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1825240     RMS=    0.7781041109E-02
guidesymcheck> mean and sd:         0.4742794466        0.3483216278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6551317528        1.6551317528       -3.6336019472
guidesymcheck> mean and sd:         0.4233316611        0.2751141772 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18571 E=    -121.183333703819     steps=   58 RMS= 0.44396E-02 Markov E=    -121.182523983331     t=     1137.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18572 E=    -121.182947699058     steps=   55 RMS= 0.50853E-02 Markov E=    -121.183333703819     t=     1137.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18573 E=    -121.183385256965     steps=   63 RMS= 0.41502E-02 Markov E=    -121.182947699058     t=     1137.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18574 E=    -120.853572657953     steps=   96 RMS= 0.74246E-02 Markov E=    -121.183385256965     t=     1137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18575 E=    -121.183218416767     steps=   58 RMS= 0.49106E-02 Markov E=    -121.183385256965     t=     1137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18576 E=    -120.143448287192     steps=  120 RMS= 0.76722E-02 Markov E=    -121.183218416767     t=     1138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18577 E=    -120.565135833190     steps=   69 RMS= 0.78571E-02 Markov E=    -121.183218416767     t=     1138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18578 E=    -120.370335975080     steps=  104 RMS= 0.56196E-02 Markov E=    -121.183218416767     t=     1138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18579 E=    -120.647703748814     steps=   64 RMS= 0.64536E-02 Markov E=    -121.183218416767     t=     1138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18580 E=    -119.602943128517     steps=   93 RMS= 0.68806E-02 Markov E=    -121.183218416767     t=     1138.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18581 E=    -120.181894444649     steps=  127 RMS= 0.79238E-02 Markov E=    -121.183218416767     t=     1138.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18582 E=    -119.725869868033     steps=  142 RMS= 0.79362E-02 Markov E=    -121.183218416767     t=     1138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18583 E=    -120.386557225207     steps=   85 RMS= 0.67396E-02 Markov E=    -121.183218416767     t=     1138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18584 E=    -118.879280211530     steps=  100 RMS= 0.68658E-02 Markov E=    -121.183218416767     t=     1138.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18585 E=    -121.183135439621     steps=   72 RMS= 0.57757E-02 Markov E=    -121.183218416767     t=     1138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18586 E=    -120.458712783445     steps=   91 RMS= 0.71305E-02 Markov E=    -121.183135439621     t=     1138.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18587 E=    -120.955049630530     steps=  132 RMS= 0.67196E-02 Markov E=    -121.183135439621     t=     1138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18588 E=    -121.182067394132     steps=   54 RMS= 0.70236E-02 Markov E=    -121.183135439621     t=     1138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18589 E=    -119.452784319530     steps=   77 RMS= 0.76963E-02 Markov E=    -121.182067394132     t=     1138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18590 E=    -119.367032971721     steps=   94 RMS= 0.65258E-02 Markov E=    -121.182067394132     t=     1138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18591 E=    -120.557994571369     steps=   73 RMS= 0.78440E-02 Markov E=    -121.182067394132     t=     1138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18592 E=    -121.183346422152     steps=   57 RMS= 0.47698E-02 Markov E=    -121.182067394132     t=     1138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18593 E=    -121.182754447480     steps=   51 RMS= 0.68525E-02 Markov E=    -121.183346422152     t=     1138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18594 E=    -119.349230198714     steps=   80 RMS= 0.76927E-02 Markov E=    -121.182754447480     t=     1138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18595 E=    -118.330378324753     steps=  109 RMS= 0.52954E-02 Markov E=    -121.182754447480     t=     1138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18596 E=    -120.444966155745     steps=   53 RMS= 0.61853E-02 Markov E=    -121.182754447480     t=     1138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18597 E=    -120.479071597675     steps=   84 RMS= 0.56145E-02 Markov E=    -121.182754447480     t=     1139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18598 E=    -119.606045673019     steps=   86 RMS= 0.67225E-02 Markov E=    -121.182754447480     t=     1139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18599 E=    -119.568878327830     steps=   92 RMS= 0.63174E-02 Markov E=    -121.182754447480     t=     1139.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18600 E=    -121.055277390727     steps=   81 RMS= 0.65660E-02 Markov E=    -121.182754447480     t=     1139.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18601 E=    -119.821316357504     steps=   82 RMS= 0.45187E-02 Markov E=    -121.182754447480     t=     1139.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18602 E=    -119.834469450259     steps=   88 RMS= 0.65235E-02 Markov E=    -121.182754447480     t=     1139.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18603 E=    -120.375561431208     steps=  202 RMS= 0.48431E-02 Markov E=    -121.182754447480     t=     1139.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18604 E=    -119.925880286781     steps=   68 RMS= 0.62582E-02 Markov E=    -121.182754447480     t=     1139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18605 E=    -120.553807470478     steps=   64 RMS= 0.68364E-02 Markov E=    -121.182754447480     t=     1139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18606 E=    -119.222116994781     steps=   80 RMS= 0.63966E-02 Markov E=    -121.182754447480     t=     1139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18607 E=    -121.182758588296     steps=   60 RMS= 0.63375E-02 Markov E=    -121.182754447480     t=     1139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18608 E=    -119.872473878244     steps=   77 RMS= 0.73059E-02 Markov E=    -121.182758588296     t=     1139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18609 E=    -120.184444639189     steps=   67 RMS= 0.54977E-02 Markov E=    -121.182758588296     t=     1139.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18610 E=    -120.198934266049     steps=   58 RMS= 0.79375E-02 Markov E=    -121.182758588296     t=     1139.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18611 E=    -120.299115739526     steps=  101 RMS= 0.79045E-02 Markov E=    -121.182758588296     t=     1139.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18612 E=    -120.357069695696     steps=   63 RMS= 0.66393E-02 Markov E=    -121.182758588296     t=     1139.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18613 E=    -120.255371746622     steps=  180 RMS= 0.72453E-02 Markov E=    -121.182758588296     t=     1139.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18614 E=    -121.048345546274     steps=   86 RMS= 0.70123E-02 Markov E=    -121.182758588296     t=     1139.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18615 E=    -119.988208865549     steps=  109 RMS= 0.79677E-02 Markov E=    -121.182758588296     t=     1139.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18616 E=    -120.260223731598     steps=   57 RMS= 0.42053E-02 Markov E=    -121.182758588296     t=     1139.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18617 E=    -119.936384562329     steps=   94 RMS= 0.68387E-02 Markov E=    -121.182758588296     t=     1140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18618 E=    -120.429754728303     steps=   70 RMS= 0.60207E-02 Markov E=    -121.182758588296     t=     1140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18619 E=    -120.657232165373     steps=   65 RMS= 0.62587E-02 Markov E=    -121.182758588296     t=     1140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18620 E=    -120.628627272952     steps=   77 RMS= 0.60493E-02 Markov E=    -121.182758588296     t=     1140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18621 E=    -119.803536349191     steps=   77 RMS= 0.74974E-02 Markov E=    -121.182758588296     t=     1140.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18622 E=    -121.192947114007     steps=  114 RMS= 0.76206E-02 Markov E=    -121.182758588296     t=     1140.2
guidesymopt> initial guidesym value for identity orientation=    -20.20923673    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46680294    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19662879     iterations=    10 aa      1.55803        -1.31404         1.62924    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61855982     iterations=    21 aa    -0.686421        -1.56964        -1.89179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92887418     iterations=     9 aa      1.83031         1.29765        0.823809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45132375     iterations=    14 aa      2.90781       -0.394602E-01    0.420164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45132375     iterations=    21 aa    -0.866123E-01    0.348437       -0.717269    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89087287     iterations=    12 aa     -2.30280       -0.347964        0.978931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50453071     iterations=     9 aa     0.389209        -1.92605        -2.19830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61855982     iterations=    11 aa      1.52595       -0.213528E-01     1.28961    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89087287     iterations=     8 aa    -0.124447         2.28484       -0.876814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48985814     iterations=    11 aa    -0.843115        -1.40430         1.37281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34171512     iterations=     8 aa    -0.655737        0.645029        0.525279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12456712     iterations=    10 aa     -1.08550        -1.04240        -1.13224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50202831     iterations=    14 aa      1.10767         1.59464         1.55168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61855982     iterations=     7 aa     0.224168        -1.45677        -1.01790    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89087287     iterations=     7 aa      1.08900        0.222508E-01     1.37244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45132375     iterations=    21 aa     -1.08136        -2.70870       -0.431581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37315255     iterations=    13 aa     -1.84023       -0.809376       -0.576932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37315255     iterations=     5 aa      1.14896        0.421617       -0.890397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33471461     iterations=    13 aa    -0.129508         1.28374        -1.18638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43966287     iterations=    11 aa     -1.15759         1.00474        -1.64337    
guidesymopt> BEST orientation guidesym value     -20.89087287     for aa     -2.302800957       -0.3479637168        0.9789313156     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1929471     RMS=    0.7620608390E-02
guidesymcheck> mean and sd:         0.4380501889        0.3004676644 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4612662485        0.3255200606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18623 E=    -120.339959727920     steps=  103 RMS= 0.68267E-02 Markov E=    -121.192947114007     t=     1140.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18624 E=    -121.183112713862     steps=   80 RMS= 0.54638E-02 Markov E=    -121.192947114007     t=     1140.4
guidesymopt> initial guidesym value for identity orientation=    -20.26997786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49683086    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34894975     iterations=    10 aa    -0.699685         1.90457        -1.35909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41001623     iterations=    10 aa      1.51566        -1.22219        0.158112    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54273902     iterations=    10 aa      1.65751       -0.103074        0.747782E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54273902     iterations=    26 aa     0.102269         2.05812        -2.24930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29144172     iterations=    17 aa     0.358097E-01   -0.375141E-02   -0.515834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28300473     iterations=     7 aa     -1.06261        -1.38987       -0.550646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50680762     iterations=     7 aa     0.991221         1.27013         1.32897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29286122     iterations=     7 aa    -0.488190        -2.29457       -0.759448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49683086     iterations=    13 aa    -0.426043         1.10319         2.29146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49683086     iterations=    18 aa     0.471510        0.802696        0.662107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43175185     iterations=    12 aa     -1.44692        -1.60051       -0.362426E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41685868     iterations=     9 aa      1.88500        0.847933       -0.518288    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95860554     iterations=    16 aa     -1.82323         1.16000        0.184316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50680762     iterations=    12 aa     -1.26893         1.37957        -1.31909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86337994     iterations=    14 aa      1.13931        0.381131         1.60445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07068407     iterations=     8 aa    -0.471273        -1.03466        -1.12004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49683086     iterations=    12 aa    -0.691351         1.09656         2.62222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29144172     iterations=     9 aa     0.367458        -3.11823        0.558698E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50256359     iterations=     9 aa     -1.30610         2.27363         1.16803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17038026     iterations=    13 aa     0.384155       -0.289483         1.57195    
guidesymopt> BEST orientation guidesym value     -20.95860554     for aa     -1.823230801         1.160001340        0.1843160124     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1831127     RMS=    0.5463760322E-02
guidesymcheck> mean and sd:         0.4372998646        0.2956405055 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4678538405        0.3493622420 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7056946886        2.1836415874       -3.6353779703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18625 E=    -120.472664960403     steps=   81 RMS= 0.78998E-02 Markov E=    -121.183112713862     t=     1140.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18626 E=    -120.615408352577     steps=   76 RMS= 0.70898E-02 Markov E=    -121.183112713862     t=     1140.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18627 E=    -120.520440842715     steps=   79 RMS= 0.71269E-02 Markov E=    -121.183112713862     t=     1140.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18628 E=    -120.819078163276     steps=  110 RMS= 0.73551E-02 Markov E=    -121.183112713862     t=     1140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18629 E=    -121.181269313486     steps=   57 RMS= 0.75834E-02 Markov E=    -121.183112713862     t=     1140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18630 E=    -121.182282047096     steps=   55 RMS= 0.69397E-02 Markov E=    -121.181269313486     t=     1140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18631 E=    -120.466778012646     steps=   92 RMS= 0.59194E-02 Markov E=    -121.182282047096     t=     1140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18632 E=    -120.967612369650     steps=   77 RMS= 0.69908E-02 Markov E=    -121.182282047096     t=     1140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18633 E=    -120.398455240416     steps=   94 RMS= 0.67088E-02 Markov E=    -121.182282047096     t=     1140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18634 E=    -119.294313325569     steps=   80 RMS= 0.60516E-02 Markov E=    -121.182282047096     t=     1140.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18635 E=    -120.914048100956     steps=  102 RMS= 0.79561E-02 Markov E=    -121.182282047096     t=     1140.9
guidesymopt> initial guidesym value for identity orientation=    -20.17083807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49863879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54581599     iterations=     7 aa     -1.22367         1.23226       -0.277047E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84434308     iterations=    13 aa     -1.26214         1.74804       -0.225320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98059023     iterations=     7 aa     -1.38388       -0.716847        -2.24329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43417350     iterations=     7 aa     -1.42153       -0.617169        0.814181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01930491     iterations=     9 aa      1.14460       -0.866596         1.14151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49863879     iterations=    12 aa    -0.302952         2.42267        0.897982    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84434308     iterations=    13 aa    -0.130007        -1.13420        -1.69130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77273798     iterations=    11 aa     -1.87533        0.991812        0.995227E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29202892     iterations=    12 aa     0.855209        0.640650       -0.145690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49863879     iterations=    10 aa    -0.435919       -0.776516        0.483562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03619597     iterations=    16 aa      1.28576         1.22361       -0.289267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29202892     iterations=    20 aa     0.871515        -2.27399         1.34810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49863879     iterations=     9 aa      1.75908         1.42466       -0.127357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32305015     iterations=    12 aa    -0.980104         1.38687        -1.74927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44532685     iterations=    16 aa    -0.492469       -0.596659       -0.157182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01930491     iterations=     8 aa    -0.616550        -1.29715        -1.14471    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84434308     iterations=    10 aa    -0.848069        -1.13105        -2.59090    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84434308     iterations=     9 aa     -1.53810         1.49888       -0.243650E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31169628     iterations=    10 aa    -0.287215E-01    0.139401         2.47297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28524389     iterations=     9 aa    -0.563068        -2.60131        -1.06832    
guidesymopt> BEST orientation guidesym value     -20.84434308     for aa     -1.262140823         1.748044086       -0.2253201216     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9140481     RMS=    0.7956115921E-02
guidesymcheck> mean and sd:         0.4330077716        0.2986290987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478669449        0.3282239786 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18636 E=    -119.331298706040     steps=  101 RMS= 0.76892E-02 Markov E=    -120.914048100956     t=     1141.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18637 E=    -120.194721856087     steps=  186 RMS= 0.55844E-02 Markov E=    -120.914048100956     t=     1141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18638 E=    -120.924402821698     steps=   77 RMS= 0.77896E-02 Markov E=    -120.914048100956     t=     1141.2
guidesymopt> initial guidesym value for identity orientation=    -20.06032592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50098381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04492649     iterations=    16 aa     -1.76643       -0.443292         2.44297    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53593545     iterations=     8 aa     -1.86511       -0.888515E-03     1.10599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54680033     iterations=     9 aa    -0.330241        0.287795        0.513141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53593545     iterations=     8 aa     0.591101        -1.31741       -0.630630    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54680033     iterations=    14 aa      2.13541         2.34511        0.678053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11617204     iterations=    12 aa    -0.388346         3.01456        0.952608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07191891     iterations=    11 aa     -1.86441        -1.05611       -0.938279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31565672     iterations=    16 aa    -0.316595        0.805517        -1.20103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04567483     iterations=     6 aa    -0.316909       -0.221006        0.327696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43970906     iterations=    12 aa     0.473033        -1.78834       -0.487250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23291875     iterations=     9 aa     -1.52802        -1.23841       -0.201585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31684882     iterations=     7 aa     -1.68111         1.59773        -1.52416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45268163     iterations=    10 aa     0.118514         2.09437        -2.26913    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54680033     iterations=    21 aa      2.86700        0.185469        0.545852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04567483     iterations=    11 aa    -0.383183        0.258583        -2.04349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24266435     iterations=     6 aa     0.110071       -0.103807        -2.42905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45268163     iterations=    10 aa      1.48382        0.917032        0.968968    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76326678     iterations=    16 aa     -2.14347        0.539664        0.576705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43970906     iterations=     7 aa    -0.747337         1.08722       -0.494421E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37293676     iterations=    11 aa     0.496521       -0.353891        -1.28827    
guidesymopt> BEST orientation guidesym value     -20.76326678     for aa     -2.143467145        0.5396637843        0.5767053853     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9244028     RMS=    0.7789625551E-02
guidesymcheck> mean and sd:         0.4610496768        0.3300168726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5076049799        1.5076049799       -3.6250226877
guidesymcheck> mean and sd:         0.4713308337        0.3463509340 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18639 E=    -119.709139089859     steps=   92 RMS= 0.66037E-02 Markov E=    -120.924402821698     t=     1141.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18640 E=    -119.832379129588     steps=   74 RMS= 0.78100E-02 Markov E=    -120.924402821698     t=     1141.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18641 E=    -119.448912651670     steps=   74 RMS= 0.59491E-02 Markov E=    -120.924402821698     t=     1141.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18642 E=    -120.945395794133     steps=   93 RMS= 0.77221E-02 Markov E=    -120.924402821698     t=     1141.4
guidesymopt> initial guidesym value for identity orientation=    -20.18686537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23691389    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42874343     iterations=    18 aa     -1.47703       -0.169588        0.340490    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75353919     iterations=    23 aa     0.955048         2.28420        -1.28098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22126012     iterations=    11 aa     -2.15962       -0.816984        -1.08428    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75353919     iterations=    18 aa     -1.60017         1.40344        0.558009E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47301503     iterations=    20 aa      1.97730        -1.29171       -0.242548E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51087600     iterations=    12 aa    -0.625166       -0.666908       -0.349019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51087600     iterations=    18 aa     -1.05985         1.37822        -3.34248    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75353919     iterations=    14 aa     -1.03006        -1.10512        -2.72060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07554810     iterations=     9 aa     -1.78176        -1.41781        0.494768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90464129     iterations=    17 aa     -1.59791        0.147116        -1.03268    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29271917     iterations=    10 aa    -0.309680        -1.92754        -1.07058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22126012     iterations=     6 aa     -1.88678        -1.18234       -0.877847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40955968     iterations=    18 aa     -2.03789         1.51384        -1.40271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43430396     iterations=    13 aa    -0.994291E-01    -2.76298        0.933178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48915334     iterations=    14 aa      2.88921        0.241596        0.672746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23691389     iterations=    28 aa    -0.170485       -0.625813E-01    -3.39462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42874343     iterations=    21 aa      1.66245        0.198417        0.324774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51087600     iterations=    13 aa     -2.31583         1.57137         1.36691    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75353919     iterations=    17 aa      1.14858        0.200096         1.69542    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75353919     iterations=    10 aa     -2.19772        0.307850        0.723963    
guidesymopt> BEST orientation guidesym value     -20.75353919     for aa     -1.600170727         1.403441601        0.5580089267E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9453958     RMS=    0.7722140693E-02
guidesymcheck> mean and sd:         0.4457871212        0.3081427277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4318516276        1.4318516276       -3.3060407943
guidesymcheck> mean and sd:         0.4656416051        0.3405480673 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18643 E=    -120.171188754078     steps=  101 RMS= 0.57180E-02 Markov E=    -120.945395794133     t=     1141.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18644 E=    -120.792696807549     steps=  129 RMS= 0.74261E-02 Markov E=    -120.945395794133     t=     1141.6
guidesymopt> initial guidesym value for identity orientation=    -20.25580578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65997296    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79729492     iterations=    11 aa     0.587050       -0.784534       -0.343883    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79729492     iterations=    10 aa    -0.619292        -1.14205        -2.37890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65997296     iterations=     9 aa     -2.34864        0.394966       -0.836002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60845337     iterations=    14 aa      2.16125       -0.771271         1.88861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28101597     iterations=    14 aa     -1.29454        -1.68890         1.10051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56839131     iterations=     9 aa    -0.455075       -0.781481        -2.12535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13478690     iterations=    12 aa     0.144553       -0.655239         1.93199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96138529     iterations=     8 aa     -1.08651         1.41652        0.531280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43170528     iterations=    13 aa    -0.649903         2.93434        -1.02175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33449692     iterations=    14 aa    -0.108547E-01   -0.146895       -0.757570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15089637     iterations=     7 aa    -0.356933         1.23978        -2.60760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28101597     iterations=    10 aa      1.02133        0.725176        0.988653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47071915     iterations=    12 aa      2.42677        0.310625       -0.936970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33546390     iterations=    13 aa    -0.774585        -1.03741         1.09256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51308532     iterations=    14 aa    -0.738693         2.37608         1.07717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60845337     iterations=     7 aa      2.31003       -0.580500         1.97645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51308532     iterations=    19 aa    -0.977827       -0.128909        -1.24460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51308532     iterations=    13 aa    -0.189385       -0.947343         1.05405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23454887     iterations=    12 aa     -1.08456        0.718125       -0.669945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48859139     iterations=    10 aa    -0.492164         1.05314       -0.654148    
guidesymopt> BEST orientation guidesym value     -20.79729492     for aa    -0.6192919808        -1.142051918        -2.378898499     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7926968     RMS=    0.7426094951E-02
guidesymcheck> mean and sd:         0.4757125099        0.3558788401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0268891735        2.0268891735       -3.5908792711
guidesymcheck> mean and sd:         0.4575667776        0.2919176364 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18645 E=    -120.795965422901     steps=   73 RMS= 0.58411E-02 Markov E=    -120.792696807549     t=     1141.7
guidesymopt> initial guidesym value for identity orientation=    -20.27214179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27896287    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62107925     iterations=    10 aa     0.923643        0.152024       -0.836254    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62107925     iterations=     8 aa     0.911944        0.187468       -0.762925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39855022     iterations=    10 aa     -1.36945        -2.19252        0.622749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39855022     iterations=     8 aa     -1.01224         2.72031        -1.00873    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84163611     iterations=    24 aa     -2.24581        0.220316        0.738255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33711953     iterations=    11 aa      1.53796        -1.63663        0.121012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25472991     iterations=     8 aa     0.435867        -1.72867        0.189610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49474409     iterations=    13 aa    -0.274694        -2.85057       -0.456440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56788925     iterations=     7 aa     -2.63661       -0.690071        0.993515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49474409     iterations=    16 aa      2.12534         2.22382        0.619199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49474409     iterations=    15 aa     0.176778E-01    0.449437        -1.68883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09303272     iterations=     7 aa    -0.352287        -1.89414        -1.90810    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84163611     iterations=    13 aa    -0.491142         2.18423       -0.673183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62107925     iterations=    12 aa    -0.788217         1.12532         2.82060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29297267     iterations=    10 aa      1.86059        0.399845        0.559155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25472991     iterations=     9 aa    -0.218480        -1.77831       -0.342121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25472991     iterations=     8 aa     0.632712        -1.67714        0.352989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56788925     iterations=    15 aa    -0.635793         2.34165       -0.304278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37720102     iterations=    14 aa     0.826324       -0.793520         2.34215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55487819     iterations=    13 aa      1.87933         1.19696       -0.274562    
guidesymopt> BEST orientation guidesym value     -20.84163611     for aa     -2.245814729        0.2203155186        0.7382553408     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7959654     RMS=    0.5841142459E-02
guidesymcheck> mean and sd:         0.4479894767        0.2923790538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4326072091        0.2773760513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18646 E=    -118.899949854284     steps=  138 RMS= 0.75335E-02 Markov E=    -120.795965422901     t=     1141.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18647 E=    -119.923972155702     steps=  153 RMS= 0.60924E-02 Markov E=    -120.795965422901     t=     1141.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18648 E=    -120.414947518899     steps=  104 RMS= 0.73494E-02 Markov E=    -120.795965422901     t=     1141.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18649 E=    -120.581903003547     steps=   84 RMS= 0.66642E-02 Markov E=    -120.795965422901     t=     1142.0
guidesymopt> initial guidesym value for identity orientation=    -20.38034691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94052943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63758785     iterations=    17 aa      1.22302        -1.30529         2.71413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75208336     iterations=     7 aa    -0.611767         1.29584         1.02027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91008433     iterations=    10 aa     0.881226       -0.438562        0.580844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45190516     iterations=    16 aa    -0.381862        0.683223       -0.696177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63758785     iterations=    26 aa     0.710444        -1.38360         2.31144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41974377     iterations=    13 aa    -0.480888        -1.94967        -2.54094    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94052943     iterations=     7 aa    -0.195437         1.10701         2.10493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75208336     iterations=    10 aa     0.979239        -1.63175         1.00095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41895727     iterations=    12 aa     0.354666       -0.269722        -1.91759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49495002     iterations=    10 aa    -0.105877       -0.650776E-01    -1.79230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63758785     iterations=    15 aa     -1.20183       -0.182274       -0.945773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75208336     iterations=    11 aa      1.19817        0.870204        -1.28182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91008433     iterations=     7 aa     0.800181       -0.554552        0.315816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91008433     iterations=     7 aa     -2.34800       -0.526816         1.06479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52364457     iterations=     9 aa     -1.56224        -1.49221        0.742154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63758785     iterations=    21 aa      1.21164         1.57884        0.296576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91008433     iterations=    13 aa     -2.14766        0.602032        0.567363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41974377     iterations=     8 aa     -1.75797       -0.639115        0.744238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31754467     iterations=     9 aa    -0.208353        0.343641         2.75880    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94052943     iterations=    11 aa    -0.616218         1.14449         2.65448    
guidesymopt> BEST orientation guidesym value     -20.94052943     for aa    -0.6162176491         1.144493421         2.654480804     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5819030     RMS=    0.6664173314E-02
guidesymcheck> mean and sd:         0.4718385909        0.3019764731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6058509817        1.6058509817       -3.5602890327
guidesymcheck> mean and sd:         0.5116155864        0.3625114055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8997265903        2.8583202242       -3.6523984982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18650 E=    -120.734730073187     steps=   69 RMS= 0.76106E-02 Markov E=    -120.581903003547     t=     1142.0
guidesymopt> initial guidesym value for identity orientation=    -20.37657428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44565662    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58709500     iterations=     6 aa      1.82713       -0.679991        0.585105    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47201133     iterations=     9 aa    -0.570423        -2.34673         1.39073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51029763     iterations=     7 aa    -0.588298         1.27810        -2.41808    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88317708     iterations=    15 aa     -1.24531       -0.264422E-01    -1.14056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67141504     iterations=    19 aa     -1.61651        -2.10653        -1.37347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75196267     iterations=     8 aa      1.76520        -1.05317         1.64376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44565662     iterations=     9 aa    -0.855511        -3.12878        0.901790E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44565662     iterations=    11 aa     0.131281       -0.469255E-01     1.99958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47830967     iterations=    13 aa      1.08243        -1.55619        -1.21299    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07576593     iterations=    13 aa     -2.10161        0.569169        0.556269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76956726     iterations=    18 aa      2.19648         2.12368        0.672676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03948671     iterations=    13 aa     0.942342        0.164210       -0.870106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25371937     iterations=     9 aa    -0.688541        -1.23346        -1.36687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39520560     iterations=     7 aa     0.156406       -0.338378        0.576676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27346367     iterations=     8 aa     0.376750       -0.287886        -2.13207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59869061     iterations=     9 aa    -0.374821         1.85175        -1.05183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26651976     iterations=     7 aa      1.41445         1.50303       -0.417289    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75196267     iterations=    10 aa     -1.74898        0.657154         2.10592    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07576593     iterations=    14 aa      1.12291        0.702508E-01     1.45381    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07576593     iterations=    12 aa     -2.28283       -0.626042         1.11561    
guidesymopt> BEST orientation guidesym value     -21.07576593     for aa     -2.282832478       -0.6260416578         1.115608469     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7347301     RMS=    0.7610616373E-02
guidesymcheck> mean and sd:         0.4603708294        0.3119293706 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4246684829        0.2627037337 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18651 E=    -120.003790047589     steps=   66 RMS= 0.65243E-02 Markov E=    -120.734730073187     t=     1142.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18652 E=    -120.081688718379     steps=  121 RMS= 0.58787E-02 Markov E=    -120.734730073187     t=     1142.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18653 E=    -120.783772348924     steps=   97 RMS= 0.61630E-02 Markov E=    -120.734730073187     t=     1142.2
guidesymopt> initial guidesym value for identity orientation=    -20.40700098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53620221    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88050334     iterations=    15 aa     0.177644         2.30950        0.735448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47743024     iterations=     7 aa    -0.480850        0.325517E-01    0.867378    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88050334     iterations=    10 aa     -1.01360       -0.723339E-01    -1.36179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64153575     iterations=    16 aa    -0.937550        -1.63803       -0.325906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55530573     iterations=     9 aa    -0.444765        0.288749        0.728557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64153575     iterations=     9 aa      1.72530       -0.265380        -2.35617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75605567     iterations=    11 aa     0.508479         1.06516        -2.16077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53620221     iterations=    10 aa     -1.03082       -0.567044E-01   -0.414390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22207172     iterations=     7 aa      1.07785        -1.49616         1.76283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35488844     iterations=     6 aa    -0.325710        0.950982        -1.70140    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88050334     iterations=    14 aa    -0.512606E-01     2.34939        0.832640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64153575     iterations=    16 aa      1.44671        0.366167        -1.75227    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96968455     iterations=    16 aa     -1.44207        -2.58999         1.58674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52921462     iterations=     7 aa     -2.08511        0.607553        -1.43259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87767320     iterations=    18 aa    -0.749372         1.11001         2.69738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87767320     iterations=    12 aa      2.50161        -1.77292         1.45590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26235804     iterations=    13 aa    -0.600690        0.266304       -0.942060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88050334     iterations=     7 aa      1.68827         1.43014       -0.119432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39273075     iterations=    14 aa      1.55622       -0.400460E-01    -1.04325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34195489     iterations=     8 aa     0.973392       -0.581215         1.42312    
guidesymopt> BEST orientation guidesym value     -20.96968455     for aa     -1.442069849        -2.589992508         1.586738321     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7837723     RMS=    0.6162991808E-02
guidesymcheck> mean and sd:         0.4603874092        0.3188206803 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4372505654        0.2837132762 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18654 E=    -119.586735819364     steps=  108 RMS= 0.73098E-02 Markov E=    -120.783772348924     t=     1142.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18655 E=    -120.898818513290     steps=   69 RMS= 0.70039E-02 Markov E=    -120.783772348924     t=     1142.4
guidesymopt> initial guidesym value for identity orientation=    -20.47686348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53678820    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55824016     iterations=     8 aa    -0.529611         1.82845        -2.12716    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01974892     iterations=     9 aa     -2.31283       -0.951182         1.19210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62100731     iterations=     7 aa      2.67881       -0.563404        0.465714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55668235     iterations=     9 aa      2.75457       -0.114763        0.335378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67319434     iterations=    11 aa     -2.03709        -1.94120        -1.34503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37024617     iterations=    13 aa     0.237232E-02    0.833880        0.678213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41116873     iterations=    12 aa      1.22833        0.535906E-01   -0.420549E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81148171     iterations=    29 aa     -2.15285       -0.474514        0.958606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62100731     iterations=    10 aa    -0.596440       -0.712101E-01     2.07659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62100731     iterations=     7 aa      2.05666        -1.68298        0.172364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33689945     iterations=     8 aa     -2.58729       -0.418101         1.46967    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53678820     iterations=     9 aa     0.121306        0.177319E-02     2.63185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81148171     iterations=    23 aa     -1.90176        0.793679        0.234070    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45119480     iterations=     6 aa    -0.486665         1.44805        -2.63654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48980752     iterations=    26 aa      1.35396        -1.85397        -1.62119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81148171     iterations=    25 aa      1.13366       -0.696936E-01    0.936220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80287334     iterations=     8 aa    -0.760351         2.38460         1.13253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24630689     iterations=    13 aa      1.68065        0.866288E-01     2.15910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67319434     iterations=    18 aa    -0.509526        0.735060       -0.240213    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01974892     iterations=     6 aa     0.897245         2.33954        -1.19883    
guidesymopt> BEST orientation guidesym value     -21.01974892     for aa     0.8972450958         2.339537817        -1.198825117     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8988185     RMS=    0.7003852062E-02
guidesymcheck> mean and sd:         0.4428010514        0.3025733688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4227003255        0.2816452481 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.2809617280        2.0814204684       -3.4028040608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18656 E=    -120.359909622778     steps=   97 RMS= 0.71831E-02 Markov E=    -120.898818513290     t=     1142.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18657 E=    -120.222522986187     steps=   62 RMS= 0.70478E-02 Markov E=    -120.898818513290     t=     1142.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18658 E=    -120.291874081706     steps=   95 RMS= 0.65848E-02 Markov E=    -120.898818513290     t=     1142.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18659 E=    -119.502166335112     steps=  151 RMS= 0.79080E-02 Markov E=    -120.898818513290     t=     1142.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18660 E=    -120.351465361475     steps=   97 RMS= 0.71798E-02 Markov E=    -120.898818513290     t=     1142.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18661 E=    -121.020998915168     steps=   83 RMS= 0.78186E-02 Markov E=    -120.898818513290     t=     1142.7
guidesymopt> initial guidesym value for identity orientation=    -20.44964749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95914886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29459451     iterations=    12 aa     -1.29068       -0.538524        -1.09208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27861674     iterations=    11 aa      1.43853       -0.428053        0.133922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95914886     iterations=    18 aa    -0.810159         1.08857         2.76101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31639509     iterations=     8 aa    -0.967218E-01   -0.899230         2.63718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38702699     iterations=    12 aa      2.94291        -1.11932        0.453753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73174193     iterations=     9 aa      1.27881        0.926493        -1.27233    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07403922     iterations=    11 aa      1.31059         2.29205        -1.23451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52689700     iterations=    17 aa     -1.41314        0.519230       -0.764386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70124777     iterations=    19 aa     -3.47170       -0.173381E-01   -0.809334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52689700     iterations=    18 aa      1.58550        0.601856        0.365956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76385212     iterations=    35 aa     -1.17818       -0.157883        -1.11800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49515788     iterations=    10 aa      1.17916         1.03196        -1.75307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76385212     iterations=    18 aa    -0.369867        -1.09866        0.860799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52979394     iterations=     8 aa    -0.363822E-01   -0.795674E-01    -1.44094    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07403922     iterations=    13 aa     0.679146E-01     2.39023       -0.844100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76385212     iterations=    11 aa     -1.16255         2.15472         1.47784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76385212     iterations=    21 aa    -0.627056       -0.936034        0.389093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67642915     iterations=    10 aa      1.45569       -0.139039        0.975130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44326021     iterations=    10 aa    -0.699151       -0.411070        -2.19730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52834266     iterations=    11 aa     -1.31593         1.41688        -1.36672    
guidesymopt> BEST orientation guidesym value     -21.07403922     for aa      1.310585452         2.292052270        -1.234508663     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0209989     RMS=    0.7818591387E-02
guidesymcheck> mean and sd:         0.4357200003        0.3351729338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4620911878        0.4054222803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9997045693        2.8542341121       -3.7638765981
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18662 E=    -120.656112535237     steps=  143 RMS= 0.77256E-02 Markov E=    -121.020998915168     t=     1142.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18663 E=    -121.173834678550     steps=   97 RMS= 0.76728E-02 Markov E=    -121.020998915168     t=     1142.9
guidesymopt> initial guidesym value for identity orientation=    -20.41349015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58157961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38700215     iterations=    12 aa     0.716038       -0.376160         1.77170    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91694123     iterations=     8 aa     0.959938       -0.376725        0.374325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58157961     iterations=    10 aa     0.977505         3.06187       -0.103820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63105785     iterations=     9 aa     -1.65529        -1.23602       -0.800955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74386322     iterations=     9 aa    -0.899811         1.27260         1.22327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57984871     iterations=    17 aa    -0.791768       -0.213379        -1.37533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31447425     iterations=    12 aa      1.03228        -1.53742       -0.156002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77735309     iterations=    14 aa     -1.54995        0.807433        0.312750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41281999     iterations=    16 aa     0.991368E-01   -0.156074        0.576961    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96634796     iterations=    11 aa      1.86856        -2.12789         1.40738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23527231     iterations=     7 aa     -1.62654        0.651325        -2.28301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71043486     iterations=    24 aa    -0.802184       -0.689176         2.34133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84467037     iterations=    12 aa    -0.289053        -1.06159        -1.92238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44349002     iterations=    12 aa    -0.526581        0.954560       -0.885346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38318341     iterations=     6 aa    -0.863886        0.866233        -1.43455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63105785     iterations=     9 aa      2.49892       -0.784779         1.73129    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96634796     iterations=    17 aa     0.986554        0.428580E-01    -1.20835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91694123     iterations=    14 aa     0.152617        -1.14035        -1.54820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74386322     iterations=    16 aa     0.809799        -1.59693        0.895419    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38318341     iterations=     7 aa     0.189227        -1.72205         2.79750    
guidesymopt> BEST orientation guidesym value     -20.96634796     for aa     0.9865539959        0.4285798579E-01    -1.208347907     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1738347     RMS=    0.7672834297E-02
guidesymcheck> mean and sd:         0.4832064227        0.3542665875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6317041267        1.6317041267       -3.5803135880
guidesymcheck> mean and sd:         0.4826980096        0.3765452698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.9463484073        2.5102739764       -3.5378231504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18664 E=    -120.522798917669     steps=   76 RMS= 0.78104E-02 Markov E=    -121.173834678550     t=     1143.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18665 E=    -121.223105711700     steps=   85 RMS= 0.48900E-02 Markov E=    -121.173834678550     t=     1143.0
guidesymopt> initial guidesym value for identity orientation=    -20.41094853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02324533    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02324533     iterations=    13 aa      1.06423        0.392500         2.10750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25015475     iterations=     7 aa    -0.608598        0.303510        -1.03114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23703966     iterations=     7 aa    -0.281022         1.92033        0.403836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87334789     iterations=    16 aa      1.98526        -1.73732        -1.58356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75870473     iterations=    10 aa      1.06771       -0.932684       -0.132721E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55046918     iterations=     9 aa      2.25272        -1.40892         1.35383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72132291     iterations=    15 aa      1.11575        -2.44275       -0.179953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72132291     iterations=     7 aa    -0.567716       -0.219429         2.39751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87334789     iterations=    11 aa     0.108444         2.18209        0.878297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30679584     iterations=     9 aa     0.901032        -1.33722        -2.46667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75870473     iterations=     9 aa      1.28612       -0.627492        0.422647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43509388     iterations=     7 aa    -0.640914        -1.70293         2.09503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27123516     iterations=    12 aa     0.998837        0.891371       -0.154189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27123516     iterations=     7 aa     -1.98087        0.878665E-01    -1.19109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24810569     iterations=     6 aa     -1.48727        0.687720       -0.761795E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02324533     iterations=    24 aa     -1.84132         1.26902        0.212602    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02324533     iterations=     7 aa    -0.229667         2.31923       -0.715046    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02900637     iterations=    13 aa     0.693822        0.583349        0.360752E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02900637     iterations=     9 aa     0.895160        0.252737       -0.751759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55046918     iterations=    12 aa     -1.16473        -1.85884       -0.197734    
guidesymopt> BEST orientation guidesym value     -21.02900637     for aa     0.6938219285        0.5833492025        0.3607519804E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2231057     RMS=    0.4889961584E-02
guidesymcheck> mean and sd:         0.4572696287        0.3427523382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6133525154        1.6133525154       -3.4541612466
guidesymcheck> mean and sd:         0.4719698751        0.3754562727 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18666 E=    -121.196466675890     steps=   57 RMS= 0.61549E-02 Markov E=    -121.223105711700     t=     1143.1
guidesymopt> initial guidesym value for identity orientation=    -20.39354800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99623067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43677413     iterations=     7 aa      1.13303        -1.50254       -0.313034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28706188     iterations=     7 aa    -0.698193        -1.28009         2.25724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69382168     iterations=    13 aa     -1.81737       -0.743162        -1.51731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53563627     iterations=    20 aa      1.64189        0.661812        -2.22015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72234320     iterations=    13 aa     0.225043        -1.51330        -1.17263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48305648     iterations=    19 aa      3.06285       -0.912335        0.102324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29861023     iterations=     7 aa     -1.67730         1.18183       -0.591361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91014351     iterations=    35 aa     0.770015E-01    -1.20247         1.51288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30253204     iterations=    18 aa      1.26676         1.18783       -0.416112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69495454     iterations=    18 aa      2.70507         1.09220        0.673758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69382168     iterations=     8 aa      1.89594        0.156800        -2.10260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49152727     iterations=     8 aa     -1.46615       -0.109022       -0.784656E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69382168     iterations=     8 aa     0.626943         1.33043       -0.518799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69382168     iterations=     8 aa     -2.18934       -0.116556        -1.91220    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99623067     iterations=    18 aa    -0.303328        -1.04636        -1.92974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74331996     iterations=    13 aa      2.33263        0.991816        0.826370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35635065     iterations=     7 aa     0.285155       -0.964891        -2.31780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74331996     iterations=    11 aa    -0.268826        0.816135        -1.41140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43782417     iterations=     8 aa     -1.89043         1.34660        -1.28268    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99623067     iterations=     5 aa    -0.414348         2.27090       -0.627123    
guidesymopt> BEST orientation guidesym value     -20.99623067     for aa    -0.4143482487         2.270901564       -0.6271234544     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1964667     RMS=    0.6154922659E-02
guidesymcheck> mean and sd:         0.4562554038        0.3151758465 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4539004479        0.3329902133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7716791954        2.6514516463       -4.0649241893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18667 E=    -121.226351097912     steps=   74 RMS= 0.66071E-02 Markov E=    -121.196466675890     t=     1143.2
guidesymopt> initial guidesym value for identity orientation=    -20.39995868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54851675    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75582662     iterations=    11 aa      1.96333        0.911372       -0.185897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47689661     iterations=    12 aa     0.829669         2.25075         1.33814    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00548197     iterations=    22 aa     0.977491       -0.137537         1.17561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54851675     iterations=     9 aa     0.782963         3.12146       -0.785554E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57750264     iterations=    21 aa    -0.654677        -1.19204        -1.85756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22581813     iterations=     8 aa     0.135931        0.527660         2.95751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45969493     iterations=     7 aa    -0.881335        0.905949       -0.189017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55212105     iterations=     8 aa      1.88809       -0.765612E-01   -0.594883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92756317     iterations=     8 aa    -0.590165        -2.24257        0.654421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80067764     iterations=    13 aa     -1.95154        -1.09553       -0.432115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24166921     iterations=     9 aa     -1.47178         1.04586        -1.70428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75555796     iterations=    12 aa      1.79276       -0.989678         1.71364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92756317     iterations=     9 aa    -0.449617        -2.29421        0.717793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78741438     iterations=     7 aa      1.52534        0.860366         1.95186    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00548197     iterations=    15 aa     0.359818       -0.879324       -0.752297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75555796     iterations=    11 aa    -0.531722         1.41566        0.819757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80734823     iterations=    10 aa     -1.24115        0.508290        -2.08797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92756317     iterations=     9 aa     0.927947        0.181366       -0.935442    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00548197     iterations=    13 aa     0.146495       -0.978153        -1.19311    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00548197     iterations=    17 aa     0.862881         2.36949        -1.14541    
guidesymopt> BEST orientation guidesym value     -21.00548197     for aa     0.3598182083       -0.8793239624       -0.7522965271     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2263511     RMS=    0.6607096875E-02
guidesymcheck> mean and sd:         0.4540024573        0.3638443599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1851043763        2.1851043763       -4.0567319721
guidesymcheck> mean and sd:         0.4409075644        0.3081026143 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18668 E=    -120.082492571686     steps=   91 RMS= 0.78628E-02 Markov E=    -121.226351097912     t=     1143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18669 E=    -120.922121956650     steps=   83 RMS= 0.46013E-02 Markov E=    -121.226351097912     t=     1143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18670 E=    -120.080574314223     steps=   86 RMS= 0.55368E-02 Markov E=    -121.226351097912     t=     1143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18671 E=    -121.263901749782     steps=   73 RMS= 0.70777E-02 Markov E=    -121.226351097912     t=     1143.4
guidesymopt> initial guidesym value for identity orientation=    -20.29017595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89199006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89199006     iterations=     9 aa     0.839699       -0.388416        0.630450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25930598     iterations=    12 aa     0.559648         3.01886       -0.604034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74489567     iterations=     9 aa      2.17183       -0.597251         2.04902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78598321     iterations=    12 aa     0.994076E-01    0.985698         1.04034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39975804     iterations=    10 aa      2.01976       -0.392863E-01    0.890820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74489567     iterations=     9 aa      1.95663       -0.364857E-01    -2.11184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74489567     iterations=    16 aa     -1.81321       -0.634027        -1.50883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51606903     iterations=    12 aa    -0.222688        0.251411        -1.16741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21756289     iterations=     7 aa      1.78217       -0.519636E-01     2.23064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21756289     iterations=     8 aa     -1.14736        -1.03019        -1.64246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78598321     iterations=    11 aa      1.05513        0.606164E-01    -1.55705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26280498     iterations=    15 aa     0.599493        -1.26297        -2.26451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39476631     iterations=    16 aa     -2.21486        -1.10090        0.170682    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89199006     iterations=    10 aa     0.962368       -0.124678         1.19256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26280498     iterations=     7 aa      1.00057       -0.567582        -1.21762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51210051     iterations=     8 aa     -1.34447        0.631688         1.55207    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68331703     iterations=     8 aa     0.997514         1.98892        0.550628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29019433     iterations=     7 aa     0.918914        -2.70511       -0.903219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52351876     iterations=    13 aa     -1.27071        0.769787        -1.57478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36833962     iterations=     8 aa    -0.844043         3.06983       -0.108913    
guidesymopt> BEST orientation guidesym value     -20.89199006     for aa     0.9623680832       -0.1246784663         1.192555483     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2639017     RMS=    0.7077671199E-02
guidesymcheck> mean and sd:         0.4570928011        0.3509689919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1309435063        2.1309435063       -3.9457653763
guidesymcheck> mean and sd:         0.4473663699        0.3112278126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5685369318        1.7371601331       -3.2291875140
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18672 E=    -120.609767981097     steps=   95 RMS= 0.71100E-02 Markov E=    -121.263901749782     t=     1143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18673 E=    -119.943649541774     steps=   98 RMS= 0.56611E-02 Markov E=    -121.263901749782     t=     1143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18674 E=    -119.022864497361     steps=   87 RMS= 0.73024E-02 Markov E=    -121.263901749782     t=     1143.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18675 E=    -121.227074588278     steps=   78 RMS= 0.57152E-02 Markov E=    -121.263901749782     t=     1143.6
guidesymopt> initial guidesym value for identity orientation=    -20.38224597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46854186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74827699     iterations=    12 aa      2.38790       -0.256033         2.18143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45372756     iterations=    12 aa     -1.38672       -0.417812         1.66318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43310929     iterations=     6 aa     -2.10154         1.42460        -1.88114    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74827699     iterations=     8 aa    -0.299588        -1.63670        0.327099E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33485017     iterations=    13 aa    -0.274927        0.259457         2.64490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69696309     iterations=    29 aa    -0.614927        -1.12345         2.96918    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82268777     iterations=     8 aa     0.140227        0.967399        0.958876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33150506     iterations=     6 aa      1.07053        -1.50760       -0.102699    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01857147     iterations=     8 aa     -2.34862       -0.817228         1.12999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79504655     iterations=    18 aa      2.25934       -0.611680       -0.973717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52473451     iterations=     9 aa     -1.04741         2.99694       -0.132288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69696309     iterations=    11 aa     0.916617        -2.23360       -0.613159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33004152     iterations=    10 aa     -1.91210         1.14385       -0.892101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28503576     iterations=     8 aa     -2.21480        -1.83885        0.435594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79504655     iterations=     8 aa      1.79549        -1.98848        -1.42856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24307484     iterations=     9 aa     -1.62624         1.25336       -0.605504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79504655     iterations=     8 aa    -0.217353        -1.05270         1.35728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35467778     iterations=     6 aa      1.32812       -0.250982E-01    0.332601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74827699     iterations=    11 aa      1.73769        0.417170        -1.79214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81919545     iterations=     9 aa     0.250616E-01    -1.54270        -1.36894    
guidesymopt> BEST orientation guidesym value     -21.01857147     for aa     -2.348615761       -0.8172275407         1.129991851     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2270746     RMS=    0.5715213886E-02
guidesymcheck> mean and sd:         0.4405320562        0.3124179196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4253158805        1.4253158805       -3.2131547233
guidesymcheck> mean and sd:         0.4463999447        0.3429808916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9554846901        2.4290609871       -4.0541316914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18676 E=    -120.288172499500     steps=  234 RMS= 0.63903E-02 Markov E=    -121.227074588278     t=     1143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18677 E=    -120.783282894046     steps=   78 RMS= 0.75357E-02 Markov E=    -121.227074588278     t=     1143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18678 E=    -121.100928255980     steps=   86 RMS= 0.78822E-02 Markov E=    -121.227074588278     t=     1143.9
guidesymopt> initial guidesym value for identity orientation=    -20.45906452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11840835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70374406     iterations=     7 aa    -0.962150        -2.72910       -0.572237    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54108390     iterations=    10 aa     -1.83883        -1.16853        -1.54118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59300584     iterations=    11 aa     0.941587E-01    0.785852E-02    0.314003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59057855     iterations=     9 aa    -0.240973         1.24685        -1.15649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79030656     iterations=    10 aa    -0.236110        -1.68549       -0.740435E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33265958     iterations=     9 aa    -0.357898       -0.627360         1.76007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95843825     iterations=    12 aa     0.311028         2.13897        0.746540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83019970     iterations=    16 aa     0.846908        -2.30181       -0.579453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83019970     iterations=    16 aa      2.02427        -1.23468        0.472502E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95843825     iterations=    11 aa    -0.839609       -0.668489       -0.238480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95843825     iterations=    15 aa      2.26552       -0.382115        -1.12491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95843825     iterations=    18 aa    -0.991124       -0.460919       -0.665378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64451219     iterations=    26 aa    -0.661197         1.71431        -2.00254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70374406     iterations=    11 aa     -3.17503       -0.862895       -0.635202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59057855     iterations=    14 aa      2.06124       -0.769158E-01    0.876110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64451219     iterations=    11 aa      1.67469       -0.388980       -0.465170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59300584     iterations=    13 aa      2.01126        -2.49408        0.110124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58615319     iterations=    10 aa     0.431028E-01    -1.57664         1.84023    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11840835     iterations=    22 aa      1.11993        0.328132         1.92498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58615319     iterations=    15 aa     -1.23438       -0.450160       -0.232891    
guidesymopt> BEST orientation guidesym value     -21.11840835     for aa      1.119931995        0.3281318807         1.924978579     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1009283     RMS=    0.7882234975E-02
guidesymcheck> mean and sd:         0.4496807329        0.3255383495 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4500867949        0.3240253948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4275515584        1.6178714029       -3.1804069263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18679 E=    -120.126515882613     steps=   66 RMS= 0.73294E-02 Markov E=    -121.100928255980     t=     1144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18680 E=    -120.218413870200     steps=   96 RMS= 0.78641E-02 Markov E=    -121.100928255980     t=     1144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18681 E=    -121.222061263310     steps=   97 RMS= 0.77091E-02 Markov E=    -121.100928255980     t=     1144.1
guidesymopt> initial guidesym value for identity orientation=    -20.44201440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58967393    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87509105     iterations=     8 aa     -1.82298        -1.18546         1.77296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58967393     iterations=     9 aa     -1.06035        -2.87241        0.668264E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71764844     iterations=    13 aa    -0.304830         1.47854        0.647503    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87509105     iterations=     6 aa     -1.87622       -0.924047         1.63886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59324252     iterations=     7 aa     -1.90243       -0.565814       -0.949725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79364630     iterations=    10 aa     -2.22188         1.68150         1.67479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70649820     iterations=     7 aa     0.576928         1.00031       -0.358978    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96648201     iterations=    22 aa     0.279924E-01    -1.06321        -1.43991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76457392     iterations=    10 aa     0.267167        -2.67206       -0.267464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58967393     iterations=    10 aa    -0.448314         3.15642       -0.121065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62293386     iterations=    21 aa     -1.30306       -0.665825        0.622550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85561713     iterations=    16 aa     -1.28930        -1.76111       -0.129399E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85561713     iterations=     8 aa     -2.44689        0.581602        -1.21098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58967393     iterations=    11 aa    -0.226780E-01    0.107524         2.13036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92677992     iterations=     8 aa      1.71462        -2.21125         1.36370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28855553     iterations=     9 aa    -0.174711        -1.18649        0.431509E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54663269     iterations=     9 aa      2.30283         1.87022        0.429879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27600044     iterations=     8 aa     -1.63354        -2.46947        0.499398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92677992     iterations=    11 aa     0.828348        -1.18496        -2.95491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87509105     iterations=    16 aa     0.553413        -1.33230       -0.735659    
guidesymopt> BEST orientation guidesym value     -20.96648201     for aa     0.2799241463E-01    -1.063213334        -1.439911200     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2220613     RMS=    0.7709129409E-02
guidesymcheck> mean and sd:         0.4740479663        0.3578012197 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9018215261        1.9018215261       -4.0652652736
guidesymcheck> mean and sd:         0.4695347632        0.3291260349 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4944249056        1.6779864053       -3.2319348292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18682 E=    -121.228012066528     steps=   72 RMS= 0.70814E-02 Markov E=    -121.222061263310     t=     1144.1
guidesymopt> initial guidesym value for identity orientation=    -20.45112422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57671783    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74092275     iterations=    10 aa    -0.148598E-01     1.48922        0.405981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57671783     iterations=     9 aa     0.766971E-01    0.415780E-01   -0.775572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57671783     iterations=     8 aa    -0.493569E-01    0.957405E-01     2.32229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90167149     iterations=    11 aa    -0.556259        -1.61777        -1.87445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79907448     iterations=     9 aa      2.46365       -0.189066E-01   -0.939710    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91007769     iterations=    17 aa     -2.36323       -0.585524E-01   -0.728236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57671783     iterations=     9 aa     -2.64471         1.67106       -0.132150    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97886969     iterations=     9 aa    -0.869555        -1.09711        -2.67034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89502142     iterations=    11 aa      2.40669       -0.155269        0.469244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89502142     iterations=     9 aa    -0.271864        0.798342        -1.29725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57949400     iterations=     7 aa     0.772326         1.45609        -2.30589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43878196     iterations=     9 aa     -1.82486        0.123908        0.208601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91007769     iterations=    10 aa     0.859544        0.300809       -0.730107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57671783     iterations=    20 aa     0.847270E-01    0.290898E-01    -1.10743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43878196     iterations=    11 aa      1.26083        0.632791         1.14704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65436242     iterations=    18 aa     0.678765         1.90939         1.58782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89906186     iterations=    11 aa      1.19093       -0.485682        -2.41296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74092275     iterations=    29 aa     0.933975         1.19170       -0.685020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91007769     iterations=    20 aa     0.777847        0.442826       -0.393328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55901120     iterations=     7 aa    -0.237319       -0.304261         2.32563    
guidesymopt> BEST orientation guidesym value     -20.97886969     for aa    -0.8695546652        -1.097112222        -2.670342165     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2280121     RMS=    0.7081372234E-02
guidesymcheck> mean and sd:         0.4698735560        0.3367564970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7024435466        1.7024435466       -4.0512950531
guidesymcheck> mean and sd:         0.4657891007        0.3193802767 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5642268835        1.8372412878       -3.2061561684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18683 E=    -119.727185168140     steps=   68 RMS= 0.74049E-02 Markov E=    -121.228012066528     t=     1144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18684 E=    -120.210209412829     steps=   80 RMS= 0.63360E-02 Markov E=    -121.228012066528     t=     1144.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18685 E=    -120.926056352113     steps=   84 RMS= 0.65633E-02 Markov E=    -121.228012066528     t=     1144.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18686 E=    -120.969109673437     steps=   99 RMS= 0.74687E-02 Markov E=    -121.228012066528     t=     1144.4
guidesymopt> initial guidesym value for identity orientation=    -20.65342648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77609582    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02887941     iterations=     8 aa     0.921036         1.03363         2.71540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87483599     iterations=     8 aa     0.735214        -2.37131        0.960017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78224720     iterations=    22 aa    -0.611669        -2.71792       -0.538025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48319236     iterations=    16 aa    -0.757039         1.82828         2.03458    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02887941     iterations=     7 aa     0.722194       -0.604734       -0.403037E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86355874     iterations=     9 aa     0.393991        0.866524        0.863737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80213754     iterations=    11 aa    -0.976995         1.29310         1.29604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80541949     iterations=    16 aa      1.17939        -1.41483         1.09100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80541949     iterations=    13 aa     0.794416E-01     1.42837       -0.413974E-03
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78224720     iterations=    10 aa      2.26287        -1.42453        0.221050    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05351978     iterations=     9 aa    -0.321759        0.790649        -1.25682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70932701     iterations=     9 aa    -0.711760        -1.74557        0.288600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86355874     iterations=     7 aa     0.219147        -2.43469         1.00736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02887941     iterations=    11 aa     -1.30671         1.78905       -0.295041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85400295     iterations=    20 aa    -0.429588       -0.769488        0.178035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71279676     iterations=    11 aa      1.42800        0.951307        0.668195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85400295     iterations=    20 aa     -1.38050         2.17492         1.11667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61339092     iterations=    10 aa     0.571052        0.940814E-01    0.219899E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61339092     iterations=    11 aa     0.578811       -0.117321       -0.683829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02887941     iterations=    16 aa     0.381632       -0.901493       -0.913378    
guidesymopt> BEST orientation guidesym value     -21.05351978     for aa    -0.3217594028        0.7906488406        -1.256818398     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9691097     RMS=    0.7468711305E-02
guidesymcheck> mean and sd:         0.5022193531        0.4035854681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7567112878        1.7567112878       -3.5893859410
guidesymcheck> mean and sd:         0.4785402867        0.3698190847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18687 E=    -120.730227019586     steps=  175 RMS= 0.59333E-02 Markov E=    -120.969109673437     t=     1144.5
guidesymopt> initial guidesym value for identity orientation=    -20.46816298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50878228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47795786     iterations=    18 aa     0.840715        0.836873         1.23048    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83061710     iterations=     9 aa    -0.477596        0.512729       -0.345606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71957860     iterations=    10 aa     -1.66326       -0.736971        -1.70573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69405562     iterations=    13 aa     -1.56043         1.23583       -0.840208E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79415137     iterations=     7 aa      2.23073       -0.871479        -1.27246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45125731     iterations=    19 aa     -1.13811         1.74851         2.39139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82385186     iterations=    15 aa     0.882688       -0.511407        0.529626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43412669     iterations=    15 aa     -1.44620       -0.645499       -0.550721    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83061710     iterations=    13 aa      1.51391        -1.93766       -0.235635    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84434919     iterations=    11 aa    -0.876719        0.545920        0.423199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41547235     iterations=     7 aa     -1.85647       -0.121627        0.332706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43680692     iterations=    10 aa     0.279158         1.17151       -0.151902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56892946     iterations=    16 aa      1.15079        -1.10135         2.35844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65227057     iterations=    15 aa    -0.158377       -0.784254        0.132320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59670261     iterations=     9 aa     -1.16421        0.963876        -1.10551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50878228     iterations=    17 aa      1.30697         2.77084       -0.940920E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71957860     iterations=     7 aa    -0.899205        -1.31770       -0.884550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30614934     iterations=     9 aa    -0.496244        0.442586        -1.91863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47795786     iterations=    19 aa      1.06950        0.284557        0.301171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82385186     iterations=     8 aa     0.322435         2.30054       -0.998216    
guidesymopt> BEST orientation guidesym value     -20.84434919     for aa    -0.8767189141        0.5459204804        0.4231993072     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7302270     RMS=    0.5933349188E-02
guidesymcheck> mean and sd:         0.5548230494        0.4454421306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.4248806228        2.4248806228       -3.0136240317
guidesymcheck> mean and sd:         0.4939063878        0.3381209419 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18688 E=    -120.219597346805     steps=   83 RMS= 0.79337E-02 Markov E=    -120.730227019586     t=     1144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18689 E=    -120.685520968841     steps=   92 RMS= 0.65826E-02 Markov E=    -120.730227019586     t=     1144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18690 E=    -120.052119049289     steps=   85 RMS= 0.58456E-02 Markov E=    -120.730227019586     t=     1144.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18691 E=    -120.685522995016     steps=  107 RMS= 0.73011E-02 Markov E=    -120.730227019586     t=     1144.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18692 E=    -119.905370124940     steps=   61 RMS= 0.74593E-02 Markov E=    -120.730227019586     t=     1144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18693 E=    -120.685274853419     steps=   84 RMS= 0.65428E-02 Markov E=    -120.730227019586     t=     1144.8
guidesymopt> initial guidesym value for identity orientation=    -20.48867517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54243270    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68122497     iterations=     8 aa      1.71218       -0.799881         1.77862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52575119     iterations=    11 aa    -0.990102       -0.857416        0.533557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65329286     iterations=    20 aa    -0.659751        -1.42106        -2.28982    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82556687     iterations=    14 aa     -2.10928       -0.757950       -0.452551    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93595306     iterations=    17 aa    -0.548621        0.876012       -0.412947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82556687     iterations=     6 aa      1.22296        -2.30331         1.27487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52384998     iterations=     7 aa     0.391222         1.20866       -0.892634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59581076     iterations=    10 aa      2.05307         1.40248       -0.586328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74318430     iterations=    10 aa     -2.19762        0.371563        0.769701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33444890     iterations=    10 aa      2.09666        -1.55478        0.497966    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93595306     iterations=    11 aa    -0.779072        0.668138        0.137616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76060276     iterations=    15 aa    -0.911370       -0.552472       -0.403438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32338799     iterations=    12 aa      1.54588        0.506602         1.02100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68122497     iterations=     9 aa     -1.59703       -0.841528        -1.58008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82556687     iterations=    11 aa     -2.04771       -0.884500       -0.384458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82556687     iterations=    18 aa     0.600120        0.723971        0.229303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59894462     iterations=    14 aa     0.139842        -2.11831         2.50541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74318430     iterations=     7 aa     0.953004       -0.426596        0.756130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59894462     iterations=    11 aa      1.54203        0.965049        0.849274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59995125     iterations=    11 aa     -1.13655        0.641991        0.312406    
guidesymopt> BEST orientation guidesym value     -20.93595306     for aa    -0.5486206197        0.8760117829       -0.4129471302     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6852749     RMS=    0.6542815402E-02
guidesymcheck> mean and sd:         0.5508719795        0.4784414144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.7164337681        2.7164337681       -3.0318383639
guidesymcheck> mean and sd:         0.4810585353        0.3496225638 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18694 E=    -120.804393358344     steps=   89 RMS= 0.76418E-02 Markov E=    -120.685274853419     t=     1144.9
guidesymopt> initial guidesym value for identity orientation=    -20.35569581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62255415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46786554     iterations=    10 aa      2.60819        0.363875       -0.849289    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84284746     iterations=    22 aa    -0.656963        -1.76599         3.23306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26613824     iterations=    10 aa     0.302795        0.649368         1.67843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45468080     iterations=     5 aa    -0.536883         2.32863         1.77207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26613824     iterations=    13 aa     0.640613       -0.267456E-01   -0.588589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40855718     iterations=    16 aa      1.49102         1.02381        0.911933    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88300500     iterations=    10 aa     -1.90554         1.11408        0.365472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84284746     iterations=    13 aa     -1.09684       -0.639267E-01     1.37737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48858857     iterations=     8 aa     -1.48860       -0.508197         1.70534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81540578     iterations=    13 aa     0.153650        0.996584        0.964368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26613824     iterations=    18 aa     -2.48337       -0.380728       -0.907304E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26613824     iterations=    18 aa    -0.249626        0.941003         2.97978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45468080     iterations=     9 aa      1.52678         1.08060        0.346661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81540578     iterations=     8 aa     0.900824        0.426763       -0.827625    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88300500     iterations=    14 aa    -0.893226         2.01473       -0.338227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84284746     iterations=     7 aa      2.26676        0.119896        0.851688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35990754     iterations=     8 aa     0.811108       -0.406075         1.64244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61992435     iterations=    16 aa     -2.02070       -0.256746        -2.11343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32021556     iterations=     8 aa    -0.789926        -1.57444        0.841545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29780568     iterations=     8 aa     -1.07343        -1.12471        -1.85068    
guidesymopt> BEST orientation guidesym value     -20.88300500     for aa    -0.8932255156         2.014729159       -0.3382272974     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8043934     RMS=    0.7641816941E-02
guidesymcheck> mean and sd:         0.5130543965        0.3897372521 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1489749548        2.1489749548       -3.4766382632
guidesymcheck> mean and sd:         0.4951753339        0.3619152925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18695 E=    -120.164563328256     steps=   47 RMS= 0.64444E-02 Markov E=    -120.804393358344     t=     1145.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18696 E=    -120.202309324118     steps=  174 RMS= 0.47775E-02 Markov E=    -120.804393358344     t=     1145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18697 E=    -119.406604326003     steps=   77 RMS= 0.49863E-02 Markov E=    -120.804393358344     t=     1145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18698 E=    -120.558435047634     steps=  102 RMS= 0.74902E-02 Markov E=    -120.804393358344     t=     1145.2
guidesymopt> initial guidesym value for identity orientation=    -20.39517437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72236570    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20288137     iterations=     9 aa     0.872852       -0.419689        0.725511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61432628     iterations=    15 aa      1.51961        0.403807        0.262280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53225693     iterations=     8 aa      1.58940        -1.95204       -0.316879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65158225     iterations=     9 aa    -0.859229E-01     1.41912        -1.26708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44068660     iterations=    13 aa     -1.88667         2.22263       -0.721825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79393638     iterations=    18 aa    -0.959402        0.130703         1.22381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71811123     iterations=     9 aa     -1.13014         1.36262       -0.164974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89109815     iterations=    10 aa    -0.736833        0.885699         2.34163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80839159     iterations=    12 aa      1.86894        0.372092        -1.96945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80839159     iterations=    13 aa     -1.49326        0.951736         1.67966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89109815     iterations=     9 aa    -0.747948        -2.14857        0.262045    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20288137     iterations=    12 aa     0.845229E-01    -1.00620        -1.18845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35386648     iterations=     9 aa     0.415103        -2.25624        -1.34569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79243736     iterations=    14 aa     0.187355         1.10154        -1.69299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58172526     iterations=    12 aa     0.156181        -2.07152         1.03200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79393638     iterations=    13 aa     -1.05062       -0.357633         2.06267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50167536     iterations=     7 aa     -1.53317        -1.40473        -1.20254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44068660     iterations=    13 aa     0.411388        0.297581        0.396761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71659817     iterations=    17 aa      1.35972         1.44991        0.354807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94016380     iterations=    10 aa     -1.12079       -0.795837E-01    -1.20595    
guidesymopt> BEST orientation guidesym value     -21.20288137     for aa     0.8728518668       -0.4196885240        0.7255112637     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5584350     RMS=    0.7490189921E-02
guidesymcheck> mean and sd:         0.4208298531        0.2993265437 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4340123942        0.3104923707 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18699 E=    -120.598616456121     steps=   77 RMS= 0.68943E-02 Markov E=    -120.558435047634     t=     1145.3
guidesymopt> initial guidesym value for identity orientation=    -20.38677018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17996951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30797230     iterations=     7 aa      1.07305        -1.04039       -0.522080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87511834     iterations=     9 aa     -2.07367       -0.322068        -1.90535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36351379     iterations=     5 aa     -1.70269        -1.03276        0.607251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27654179     iterations=     9 aa    -0.996960         1.16133        0.540799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72559300     iterations=     8 aa     -1.19585        -1.72638       -0.293090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87511834     iterations=     8 aa     -1.98719        0.395463         2.15792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56916770     iterations=    12 aa      1.31378        -2.18274       -0.447919    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91107874     iterations=    20 aa      1.27885        -1.08872         2.87661    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17996951     iterations=    14 aa     0.487728       -0.826705       -0.379262    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17996951     iterations=    14 aa     0.896174       -0.396080        0.766755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91107874     iterations=     7 aa     -1.62421         2.08035         1.52509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91500825     iterations=    16 aa     -1.36219        -1.79114       -0.698729E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44129836     iterations=     8 aa      1.09176        -1.84318         2.16932    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17996951     iterations=    13 aa     0.866187         2.31423        -1.13552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91107874     iterations=    18 aa     0.862929        -1.19409         2.51709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37264967     iterations=    13 aa     0.795949        -2.84399        0.992310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86759112     iterations=    12 aa    -0.831234        0.377092        0.711363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51942351     iterations=     8 aa    -0.418209        0.225870        -2.24447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87511834     iterations=    12 aa     -1.67505        0.778034         1.85342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86759112     iterations=    23 aa     -1.02986       -0.661719         2.51333    
guidesymopt> BEST orientation guidesym value     -21.17996951     for aa     0.8961738690       -0.3960802471        0.7667546393     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5986165     RMS=    0.6894288362E-02
guidesymcheck> mean and sd:         0.4178875890        0.2760652837 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4345174651        0.3027188790 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3499097067        1.6026854247       -3.6368214395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18700 E=    -119.844508162204     steps=  116 RMS= 0.61754E-02 Markov E=    -120.598616456121     t=     1145.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18701 E=    -120.267053481337     steps=   59 RMS= 0.79255E-02 Markov E=    -120.598616456121     t=     1145.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18702 E=    -120.368911359002     steps=   90 RMS= 0.79436E-02 Markov E=    -120.598616456121     t=     1145.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18703 E=    -119.343777251791     steps=  138 RMS= 0.77536E-02 Markov E=    -120.598616456121     t=     1145.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18704 E=    -119.583031174869     steps=  111 RMS= 0.78366E-02 Markov E=    -120.598616456121     t=     1145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18705 E=    -118.997625155413     steps=   74 RMS= 0.67290E-02 Markov E=    -120.598616456121     t=     1145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18706 E=    -119.196211584729     steps=  111 RMS= 0.73720E-02 Markov E=    -120.598616456121     t=     1145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18707 E=    -120.124378054964     steps=  133 RMS= 0.65094E-02 Markov E=    -120.598616456121     t=     1145.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18708 E=    -120.560809131670     steps=   63 RMS= 0.68722E-02 Markov E=    -120.598616456121     t=     1145.8
guidesymopt> initial guidesym value for identity orientation=    -20.43916447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25502815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87751658     iterations=    12 aa      2.43438        0.679103         1.05139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67816943     iterations=     9 aa     -1.54595        0.234248       -0.360125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25502815     iterations=    12 aa    -0.885948         2.03423       -0.346794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25502815     iterations=    10 aa      1.12187        0.426946         2.20074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65688255     iterations=     8 aa      1.84453         1.51064         1.80862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79778072     iterations=    14 aa    -0.361278        0.442913        0.319020    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25502815     iterations=    21 aa      1.04500         1.06352         2.91105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97495996     iterations=    12 aa     -1.17708        0.566537        -2.11072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46895656     iterations=    17 aa     -1.71896         2.65856        0.170904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72007777     iterations=     6 aa     0.717575        -1.19757       -0.425353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87751658     iterations=    19 aa      2.18661       -0.748736        0.501991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77035386     iterations=     8 aa     0.723001         1.93171        0.337655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46895656     iterations=    10 aa     -2.56018        -1.99530       -0.621938E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79778072     iterations=     9 aa     -1.49486        -2.35277       -0.721423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39794020     iterations=     8 aa      1.05398         1.80488        -2.38699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88717998     iterations=    13 aa    -0.528639         1.44101        0.705102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67816943     iterations=    15 aa     -1.55341        0.105185       -0.229659    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25502815     iterations=    18 aa    -0.336571         2.24652       -0.629118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41479000     iterations=     9 aa     -1.11127       -0.557718         1.32191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79778072     iterations=    20 aa      2.58371         1.58612        0.886281    
guidesymopt> BEST orientation guidesym value     -21.25502815     for aa      1.044999836         1.063524238         2.911045922     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5608091     RMS=    0.6872188420E-02
guidesymcheck> mean and sd:         0.4115976882        0.2845704664 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4204700513        0.3033241488 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3921336775        1.6244628097       -3.6883668301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18709 E=    -119.567208393139     steps=  120 RMS= 0.74808E-02 Markov E=    -120.560809131670     t=     1145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18710 E=    -120.743339628432     steps=   62 RMS= 0.43534E-02 Markov E=    -120.560809131670     t=     1146.0
guidesymopt> initial guidesym value for identity orientation=    -20.27799561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04515398    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56260639     iterations=    13 aa    -0.855574         2.37733        0.800013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56260639     iterations=     6 aa     -1.02700        0.484596        -2.74731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20224220     iterations=     8 aa     -1.14312        -1.12512        -1.86778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56260639     iterations=     7 aa      2.15825         1.11258       -0.533149    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04515398     iterations=    16 aa     -1.04356       -0.965379        -2.77151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87271417     iterations=     6 aa     0.960958         1.86194        0.372484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54567681     iterations=    17 aa     0.349447E-01    0.779572        -2.14844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77539649     iterations=    13 aa     -1.18704         1.18082         1.30328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37218419     iterations=     9 aa      1.20365        0.864388E-01   -0.956675E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68402985     iterations=    11 aa     -2.46442        -1.72023       -0.868906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92921982     iterations=     8 aa      1.00099         2.44831       -0.995886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02052120     iterations=    11 aa      1.37142        -2.14993         1.16505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87271417     iterations=     9 aa      2.26248       -0.457675        -1.13963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34751506     iterations=     6 aa     -1.41150       -0.645503       -0.339366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77539649     iterations=    13 aa     0.284556         1.49704       -0.229606    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04515398     iterations=    12 aa     0.697842E-01    -1.01360        -1.21883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60959814     iterations=    10 aa     -1.07866         1.44183       -0.354373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77539649     iterations=    12 aa     0.261560E-01    -1.62269        0.929487E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87271417     iterations=    11 aa    -0.995630       -0.444537       -0.665220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34751506     iterations=     6 aa     -1.14044        -1.04129        0.153757    
guidesymopt> BEST orientation guidesym value     -21.04515398     for aa     -1.043564015       -0.9653793065        -2.771511393     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7433396     RMS=    0.4353354078E-02
guidesymcheck> mean and sd:         0.4306087969        0.2657464952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3030781051        1.3030781051       -2.8534393129
guidesymcheck> mean and sd:         0.4421667359        0.2782231973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.2793652862        1.5485622240       -3.4829040406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18711 E=    -120.949397862903     steps=   72 RMS= 0.75464E-02 Markov E=    -120.743339628432     t=     1146.0
guidesymopt> initial guidesym value for identity orientation=    -20.22896368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06987218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74226655     iterations=    12 aa     -2.38041       -0.427232         2.43938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75239227     iterations=    22 aa      2.31164       -0.378733        0.625574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36822536     iterations=     7 aa    -0.715875        0.886087        0.602697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59510931     iterations=    13 aa     -1.05620       -0.523954       -0.205419    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06987218     iterations=    10 aa    -0.509193        -1.04744        -2.10605    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06987218     iterations=    15 aa     -2.42059       -0.558535         1.11704    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42661377     iterations=    16 aa     0.412396        0.566608         1.30616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54786616     iterations=     8 aa     0.364742       -0.747618        0.979999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77068919     iterations=    14 aa     0.958123        -1.13446         2.56704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59987352     iterations=    11 aa     0.870760         1.46085        -2.27686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59987352     iterations=     9 aa     -1.40879       -0.257436         1.53378    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06987218     iterations=    32 aa     0.935568       -0.303503         1.02098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74223517     iterations=    11 aa     -1.30393         1.47369       -0.386613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74223517     iterations=     8 aa     0.324051        -1.26445        -1.33276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77068919     iterations=    22 aa     0.793666        -1.16740         2.40122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59987352     iterations=    16 aa    -0.524128         1.19191       -0.743881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75239227     iterations=    11 aa    -0.602007        0.642651       -0.983779E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49017062     iterations=    10 aa     0.642112         2.27996        0.168993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77068919     iterations=     7 aa     0.859990        -1.15554         2.46981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68749156     iterations=     7 aa     0.408117        -1.15345         2.27143    
guidesymopt> BEST orientation guidesym value     -21.06987218     for aa    -0.5091925041        -1.047435432        -2.106053892     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9493979     RMS=    0.7546351046E-02
guidesymcheck> mean and sd:         0.4302893992        0.2963473370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4667891575        1.4667891575       -2.9188557786
guidesymcheck> mean and sd:         0.4215954138        0.2823211243 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18712 E=    -119.422569277981     steps=   88 RMS= 0.68276E-02 Markov E=    -120.949397862903     t=     1146.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18713 E=    -120.378723690455     steps=  116 RMS= 0.60560E-02 Markov E=    -120.949397862903     t=     1146.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18714 E=    -119.653770180168     steps=  102 RMS= 0.79440E-02 Markov E=    -120.949397862903     t=     1146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18715 E=    -119.424614851315     steps=   93 RMS= 0.76217E-02 Markov E=    -120.949397862903     t=     1146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18716 E=    -120.589738246740     steps=   97 RMS= 0.68580E-02 Markov E=    -120.949397862903     t=     1146.4
guidesymopt> initial guidesym value for identity orientation=    -20.39976449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49969812    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87026264     iterations=    11 aa     0.932855        0.895962        -2.80178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85037995     iterations=    11 aa    -0.600124         1.09651         1.43417    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10093895     iterations=     6 aa     0.881407       -0.275849        0.911380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42709306     iterations=    14 aa     0.296112         2.49761         1.43119    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10093895     iterations=    12 aa     0.291023       -0.871602       -0.849185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86052369     iterations=    14 aa      1.19022       -0.305309        -2.12288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64273159     iterations=    10 aa    -0.687946        -1.15351         1.07162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63402322     iterations=     9 aa      1.54128       -0.778523        -1.00355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63402322     iterations=     6 aa    -0.514292        -1.71207         1.67238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86052369     iterations=    14 aa     -1.43129        -1.61901       -0.922999E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70716807     iterations=    10 aa     0.424417        -1.37191       -0.947826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80922719     iterations=    13 aa     0.425142       -0.576181        0.415603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49969812     iterations=     8 aa     -2.73649         1.39565       -0.186245E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87026264     iterations=    10 aa     -1.26894        -2.30158        -1.14637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42688075     iterations=     7 aa     0.664560       -0.383636        -1.51079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79315556     iterations=    16 aa     0.555187        -1.49763        0.651830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87391864     iterations=    12 aa    -0.373390        -1.02142        0.820171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86052369     iterations=    14 aa      1.19065       -0.308749        -2.12739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63402322     iterations=     9 aa     -1.43968        0.716669        -1.03909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80922719     iterations=    10 aa     -1.41774         1.98492        0.181251    
guidesymopt> BEST orientation guidesym value     -21.10093895     for aa     0.2910233862       -0.8716020447       -0.8491848690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5897382     RMS=    0.6857984817E-02
guidesymcheck> mean and sd:         0.4436685797        0.3443110560 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.5608014576        1.5608014576       -3.4346733998
       9        1.8365215709        1.8365215709       -3.5372819678
guidesymcheck> suggest replacing atom        9 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18717 E=     -119.4850810053 steps=   78 RMS= 0.78423E-02                               t=     1146.5
guidesymcheck> suggest replacing atom        4 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18718 E=     -119.8844446048 steps=   79 RMS= 0.67940E-02                               t=     1146.5
guidesymcheck> mean and sd:         0.4364238149        0.3003853398 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18719 E=    -120.891625873145     steps=  263 RMS= 0.70954E-02 Markov E=    -120.589738246740     t=     1146.6
guidesymopt> initial guidesym value for identity orientation=    -20.30142938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60864508    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11066822     iterations=    10 aa      1.83668        -1.36373         1.23086    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34689522     iterations=    14 aa     -2.81566         1.59571       -0.375477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38074529     iterations=    19 aa    -0.162096       -0.854406        -1.11126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10074178     iterations=     8 aa    -0.317709        -1.83701         2.08543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46892417     iterations=     9 aa     -1.00436       -0.381041         2.22928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42894890     iterations=    25 aa     0.982602        0.252256         1.94627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24009743     iterations=     6 aa     -1.99356        -1.03773        -1.58067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46892417     iterations=    12 aa      2.08770        -1.03068        0.390803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29121353     iterations=     9 aa     -2.31566        0.201479        -2.13357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10016187     iterations=    11 aa     0.812082         1.65515       -0.461434    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60864508     iterations=    12 aa     -2.17660       -0.290965       -0.483775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28361030     iterations=     8 aa     -1.13905         1.24996        -2.01724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43251724     iterations=    13 aa      1.81567        -2.22142        0.942137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19157753     iterations=    11 aa      2.51312       -0.538945       -0.256558    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60864508     iterations=    14 aa      1.03541       -0.163951E-02    -1.01819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46892417     iterations=    15 aa    -0.764452        0.400050        0.673875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38347020     iterations=    18 aa     -2.92075         1.03559       -0.851346E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10016187     iterations=    11 aa     -1.85390        0.917480E-01    -2.37794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46892417     iterations=    11 aa    -0.930189        0.585335E-01     1.45478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11066822     iterations=     9 aa      1.87442        -1.33117         1.25212    
guidesymopt> BEST orientation guidesym value     -20.60864508     for aa      1.035407187       -0.1639513640E-02    -1.018191997     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8916259     RMS=    0.7095415196E-02
guidesymcheck> mean and sd:         0.5543340631        0.4384353077 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.0789970958        2.0789970958       -3.6421358180
      30        2.1963994729        2.1963994729       -3.5318688758
guidesymcheck> suggest replacing atom       30 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18720 E=     -120.8921435513 steps=   40 RMS= 0.58027E-02                               t=     1146.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18721 E=     -120.7402114117 steps=   55 RMS= 0.72332E-02                               t=     1146.7
guidesymcheck> mean and sd:         0.5784475367        0.5009670387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.7427517586        4.8217488544       -3.7938599316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18722 E=    -120.115703877382     steps=  113 RMS= 0.73411E-02 Markov E=    -120.891625873145     t=     1146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18723 E=    -118.735872865878     steps=  132 RMS= 0.70497E-02 Markov E=    -120.891625873145     t=     1146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18724 E=    -120.264107815484     steps=  129 RMS= 0.73312E-02 Markov E=    -120.891625873145     t=     1146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18725 E=    -119.585745606348     steps=  103 RMS= 0.74247E-02 Markov E=    -120.891625873145     t=     1147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18726 E=    -120.891983293576     steps=   56 RMS= 0.75838E-02 Markov E=    -120.891625873145     t=     1147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18727 E=    -120.777163859705     steps=   98 RMS= 0.78958E-02 Markov E=    -120.891983293576     t=     1147.1
guidesymopt> initial guidesym value for identity orientation=    -20.50565950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52720732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52720732     iterations=    12 aa      2.98083        -1.07476        0.331337E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50007617     iterations=     8 aa    -0.121183        -1.53076        -2.04407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48467783     iterations=     9 aa     -1.27740       -0.639642         2.05154    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52720732     iterations=    13 aa     -2.68248        -1.56982        0.117020E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35529666     iterations=    11 aa     0.473175        -1.42099        0.167747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50007617     iterations=    17 aa    -0.369435        -1.59054        -2.27119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22693640     iterations=    12 aa      1.69408       -0.475630       -0.388881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00997590     iterations=    11 aa     -1.54613       -0.219504        -1.49046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32728670     iterations=    13 aa     0.324905        -1.10882         2.25512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34063126     iterations=    15 aa    -0.135003        0.853642         1.27902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50007617     iterations=    10 aa     -1.75595        -1.34229         1.37900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52361125     iterations=    10 aa     0.978798        0.156695       -0.657009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34689232     iterations=     8 aa     -1.32979        0.572342E-01   -0.638114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33101053     iterations=    10 aa    -0.116920         2.35119       -0.705952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52361125     iterations=    10 aa     -2.24354        0.434936       -0.784551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32728670     iterations=    21 aa     0.223823        -1.09431         2.10857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42014581     iterations=    11 aa    -0.843635         1.42377         1.56486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35873547     iterations=     7 aa    -0.315890        -1.85130       -0.450980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50007617     iterations=     8 aa     -1.44966        -1.89805         1.64106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50007617     iterations=    15 aa    -0.438087E-01    -1.50637        -1.96587    
guidesymopt> BEST orientation guidesym value     -20.52720732     for aa     0.3272784485E-01    0.1042838674E-01   -0.2543402639E-04 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7771639     RMS=    0.7895797950E-02
guidesymcheck> mean and sd:         0.5474864673        0.4688241286 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.9943081137        1.9943081137       -3.5539700739
       7        2.2736065470        2.2736065470       -3.7159862317
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18728 E=     -120.0457241636 steps=   83 RMS= 0.78166E-02                               t=     1147.2
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18729 E=     -119.8879741123 steps=   62 RMS= 0.79664E-02                               t=     1147.2
guidesymcheck> mean and sd:         0.5530424142        0.4696972626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9943081137        2.7310388065       -3.7171971118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18730 E=    -119.824544352461     steps=   69 RMS= 0.69534E-02 Markov E=    -120.777163859705     t=     1147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18731 E=    -118.035006536873     steps=   96 RMS= 0.74676E-02 Markov E=    -120.777163859705     t=     1147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18732 E=    -120.602553753274     steps=   64 RMS= 0.63287E-02 Markov E=    -120.777163859705     t=     1147.4
guidesymopt> initial guidesym value for identity orientation=    -20.60877442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60976077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27783964     iterations=    25 aa    -0.715152       -0.609270        0.628554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24604831     iterations=     8 aa    -0.829662        -1.87934       -0.389105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55848578     iterations=     9 aa     -1.25396         2.24276         1.32657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43423784     iterations=    12 aa     -1.33643         2.16396       -0.563878    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78420980     iterations=    20 aa    -0.383698         1.12677       -0.879983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28971818     iterations=     6 aa    -0.673480E-01    -2.43791         1.37974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56155174     iterations=    16 aa     0.211864        -2.39597         1.03535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76298058     iterations=    18 aa    -0.962547        0.184018        0.445110    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55848578     iterations=    16 aa      2.19441        -1.38272        -1.35129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60976077     iterations=     8 aa     -1.73786         2.60994        0.571220E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45335006     iterations=    12 aa     -2.16342        0.128545        -2.66253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73751843     iterations=    14 aa     0.222048       -0.951247        -1.33155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60976077     iterations=    11 aa     -2.28448        -2.16325        0.831573E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46610435     iterations=    15 aa    -0.881339        -1.35366         1.57929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71227376     iterations=    13 aa      1.07164        0.548575         1.85709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62401748     iterations=     9 aa     0.806214        0.369851        -1.00852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08349995     iterations=     9 aa     0.257874        0.740142       -0.730474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43716449     iterations=    12 aa      1.06543        -1.05219        0.819622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27783964     iterations=    12 aa      2.17993        0.445627       -0.181611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42834597     iterations=    10 aa     0.632472         2.35774        0.666993    
guidesymopt> BEST orientation guidesym value     -20.78420980     for aa    -0.3836975867         1.126770779       -0.8799833432     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6025538     RMS=    0.6328667318E-02
guidesymcheck> mean and sd:         0.5129995434        0.4334657534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.4682795854        2.4682795854       -3.3641178827
guidesymcheck> mean and sd:         0.5596337604        0.5195098846 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        2.1732226736        3.9359241598       -3.5911845610
      28        2.8955654909        5.3638450762       -3.3641178827
guidesymcheck> suggest replacing atom       28 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18733 E=     -119.3092751989 steps=   66 RMS= 0.77003E-02                               t=     1147.4
guidesymcheck> suggest replacing atom        4 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18734 E=     -120.4079017321 steps=   92 RMS= 0.77638E-02                               t=     1147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18735 E=    -120.546465146389     steps=   69 RMS= 0.79597E-02 Markov E=    -120.602553753274     t=     1147.5
guidesymopt> initial guidesym value for identity orientation=    -20.70111178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70694687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66009092     iterations=    26 aa    -0.519748        0.888548        -1.10133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66009092     iterations=    21 aa      1.68017         1.95347         1.31270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37299112     iterations=    12 aa    -0.754178       -0.577567       -0.697947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29799983     iterations=     8 aa     0.810765        0.615660        -2.62197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30143502     iterations=    14 aa    -0.521736E-01    -1.87041        0.294547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33536494     iterations=     9 aa    -0.286540         1.44303         1.06977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34056343     iterations=     8 aa      1.37374         1.09424        0.948347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38312477     iterations=     8 aa     0.842208        -1.05719         1.98007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49990360     iterations=    14 aa     -2.14789        0.287544        0.985731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37299112     iterations=    11 aa    -0.781531       -0.548667       -0.774435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46800673     iterations=    15 aa     -1.68851        -2.46773         1.30196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49771768     iterations=    13 aa      1.02523       -0.120050        -1.49048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41492189     iterations=    13 aa      1.03902       -0.604329        -1.43949    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88507032     iterations=     6 aa     0.928843        -1.81637       -0.467611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44244280     iterations=    10 aa     0.840585         2.25224       -0.513849    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88507032     iterations=    10 aa     -1.11567        0.338988        0.771639    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40765586     iterations=    13 aa     0.129815        -1.52489         2.08609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70694687     iterations=    19 aa     0.128485E-01   -0.932605E-02     1.42853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44244280     iterations=    10 aa     0.226931         2.34799       -0.265930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38670172     iterations=     7 aa    -0.110038        -1.65914        -2.04281    
guidesymopt> BEST orientation guidesym value     -20.88507032     for aa     0.9288430516        -1.816371195       -0.4676110655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5464651     RMS=    0.7959672674E-02
guidesymcheck> mean and sd:         0.5357083341        0.5231376640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.6883487053        2.6883487053       -3.4514720645
guidesymcheck> mean and sd:         0.5505909669        0.5911857466 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.3955889479        5.0839376532       -3.4514720645
      30        3.2175187318        4.5327994150       -3.7139812093
guidesymcheck> suggest replacing atom       30 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18736 E=     -119.8237863512 steps=  134 RMS= 0.77597E-02                               t=     1147.6
guidesymcheck> suggest replacing atom       28 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18737 E=     -120.5891215083 steps=   64 RMS= 0.74872E-02                               t=     1147.7
guidesymcheck> new minimum improves the energy from     -120.5464651     to     -120.5891215    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18738 E=    -120.590033978398     steps=   59 RMS= 0.72364E-02 Markov E=    -120.589121508339     t=     1147.7
guidesymopt> initial guidesym value for identity orientation=    -20.87171760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88669463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63405142     iterations=    10 aa     -1.03430         1.91128       -0.489950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47782584     iterations=     9 aa     0.145422       -0.549367         1.35855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47782584     iterations=    12 aa    -0.729036        0.282590        -2.90728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47782584     iterations=    15 aa    -0.111786E-01     2.65124        0.304192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60513948     iterations=    12 aa     -2.06777        0.413202        0.724524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66994906     iterations=    10 aa    -0.388894        0.971119        -1.50748    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88669463     iterations=    12 aa      3.10844        0.579770       -0.196661E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75285819     iterations=     8 aa     0.697357         1.32359        -2.25921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66994906     iterations=    10 aa    -0.962420       -0.310930         1.25522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66994906     iterations=     9 aa    -0.846577       -0.773872         2.02329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70499317     iterations=    17 aa     -2.39460        -1.80150        -1.41268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52107665     iterations=    14 aa      1.39909         2.08774        0.767241E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88669463     iterations=    11 aa     0.153855E-01   -0.200438E-01    -1.11079    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88669463     iterations=    10 aa      2.86926        -1.33710        0.285963E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88669463     iterations=    16 aa     0.237062E-01    0.139119E-01     1.78269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17528624     iterations=     8 aa      1.57254       -0.416968         2.58727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70499317     iterations=     9 aa     0.583794        -2.24845       -0.621167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43809378     iterations=    18 aa      1.09421       -0.709196       -0.312756    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88669463     iterations=    10 aa     0.214828E-01    0.209727E-01     2.26805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34484450     iterations=    10 aa     -1.72547        0.132365         2.29779    
guidesymopt> BEST orientation guidesym value     -20.88669463     for aa      3.108437952        0.5797695651       -0.1966605546E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5900340     RMS=    0.7236421036E-02
guidesymcheck> mean and sd:         0.4688923953        0.4155326868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2015878634        2.2015878634       -3.3229050616
guidesymcheck> mean and sd:         0.5600552056        0.6069233213 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        2.4943730075        3.7131263467       -3.6450913159
      28        3.1125487101        5.3141365735       -3.3229050616
guidesymcheck> suggest replacing atom       28 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18739 E=     -118.8601172237 steps=   89 RMS= 0.76570E-02                               t=     1147.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18740 E=     -120.5767582037 steps=  115 RMS= 0.55459E-02                               t=     1147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18741 E=    -120.197405297744     steps=   70 RMS= 0.59184E-02 Markov E=    -120.590033978398     t=     1147.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18742 E=    -119.622092561548     steps=  116 RMS= 0.78177E-02 Markov E=    -120.590033978398     t=     1147.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18743 E=    -120.843874050160     steps=   93 RMS= 0.63865E-02 Markov E=    -120.590033978398     t=     1148.0
guidesymopt> initial guidesym value for identity orientation=    -20.63785228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66566128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25571448     iterations=     8 aa    -0.683361       -0.451001        -1.56339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35687305     iterations=     6 aa     -1.47838         1.38936         1.28173    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63222978     iterations=    11 aa     0.995464       -0.411539        0.552747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14862107     iterations=    13 aa      1.03085        0.380727        -2.63059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48831043     iterations=     9 aa     0.475916        -1.13193         1.77769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36726356     iterations=     9 aa      1.36808        0.760491        -1.98228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58363763     iterations=    10 aa     0.466168E-01     1.17695        -1.50808    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66747353     iterations=    18 aa     -1.00163        0.509894        -2.15177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37074109     iterations=     6 aa     -1.18915         1.24151         2.03206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07818467     iterations=     9 aa     0.798587        -2.62565        0.995835E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46426668     iterations=    13 aa      1.36839        0.321889         1.03609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35845602     iterations=    12 aa      1.68617       -0.207681       -0.277469    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73916239     iterations=    18 aa     -1.28524        -1.80413        0.228699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19644687     iterations=     9 aa      2.31551        0.596977        -2.06698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66566128     iterations=    11 aa     -3.10808        0.337131E-01    0.855555E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63222978     iterations=    10 aa     -1.19453         1.72244       -0.323979    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73916239     iterations=    15 aa      1.03603       -0.743321        -2.47134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25244430     iterations=     9 aa      2.57832        0.846686        -1.75472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35845602     iterations=     7 aa      1.43695        -1.09999        -1.05286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66747353     iterations=    11 aa     0.233112        -1.06178         1.99696    
guidesymopt> BEST orientation guidesym value     -20.73916239     for aa      1.036033247       -0.7433211249        -2.471335299     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8438741     RMS=    0.6386507823E-02
guidesymcheck> mean and sd:         0.5185248087        0.3799182570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4738824104        0.3264440558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5107229710        1.7041478961       -3.6711089489
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18744 E=    -120.843540309133     steps=   92 RMS= 0.58374E-02 Markov E=    -120.843874050160     t=     1148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18745 E=    -119.175782677661     steps=  131 RMS= 0.78278E-02 Markov E=    -120.843540309133     t=     1148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18746 E=    -120.478684322059     steps=   67 RMS= 0.63477E-02 Markov E=    -120.843540309133     t=     1148.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18747 E=    -119.742034700594     steps=  114 RMS= 0.63364E-02 Markov E=    -120.843540309133     t=     1148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18748 E=    -120.843764077585     steps=   69 RMS= 0.58766E-02 Markov E=    -120.843540309133     t=     1148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18749 E=    -120.843915594868     steps=   55 RMS= 0.59521E-02 Markov E=    -120.843764077585     t=     1148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18750 E=    -120.856365714288     steps=   56 RMS= 0.55605E-02 Markov E=    -120.843915594868     t=     1148.4
guidesymopt> initial guidesym value for identity orientation=    -20.65878959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66034613    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16787495     iterations=     9 aa     0.877535       -0.987450         1.60876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42333915     iterations=    13 aa     -1.93944        -2.46180        0.891693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22163879     iterations=    11 aa     0.484222        -1.40047        -2.49723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48267309     iterations=    18 aa     -2.60104        0.106093       -0.907903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52953284     iterations=    13 aa    -0.868064        0.214660E-01    0.333603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23247667     iterations=    11 aa      1.20549       -0.566046       -0.671203E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17980962     iterations=    10 aa     0.495450        -2.31751        0.702947E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25875792     iterations=    21 aa      1.76201       -0.898728        -2.37791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43627900     iterations=    16 aa      2.05341        0.909376       -0.387043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52953284     iterations=    20 aa      2.09826         1.13672        0.708157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24513414     iterations=     9 aa     0.129969       -0.734585         1.83108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22163879     iterations=    11 aa     -1.17847        -1.90304        0.963219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52953284     iterations=     8 aa      2.11196       -0.873500       -0.198360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18883461     iterations=     7 aa      1.66872       -0.265779E-01   -0.147497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26575978     iterations=    11 aa     0.935309        -3.04497        -1.76760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17841983     iterations=    11 aa     -1.10342        0.528115       -0.316193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39138420     iterations=     6 aa      1.41695         1.27284        0.441184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49596889     iterations=    13 aa     -2.03226        0.513333        0.594604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25875792     iterations=    11 aa     -1.88014       -0.415935        -1.20258    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28556295     iterations=     7 aa     0.924980E-01    0.520603         1.69511    
guidesymopt> BEST orientation guidesym value     -20.66034613     for aa    -0.2667656956E-02   -0.5681536662E-02    0.2402205280E-05 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8563657     RMS=    0.5560486900E-02
guidesymcheck> mean and sd:         0.5597037003        0.6087987270 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.5350421744        2.5350421744       -3.3628471080
       1        2.8546561710        2.8546561710       -3.6189565509
guidesymcheck> suggest replacing atom        1 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18751 E=     -119.6189883469 steps=   85 RMS= 0.76934E-02                               t=     1148.5
guidesymcheck> suggest replacing atom       28 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18752 E=     -120.6393946876 steps=   78 RMS= 0.53360E-02                               t=     1148.5
guidesymcheck> mean and sd:         0.4969365310        0.4179115925 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0718090274        4.6068512018       -3.2985095793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18753 E=    -119.493385814566     steps=   91 RMS= 0.53144E-02 Markov E=    -120.856365714288     t=     1148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18754 E=    -120.856549690120     steps=   62 RMS= 0.54643E-02 Markov E=    -120.856365714288     t=     1148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18755 E=    -119.814031196757     steps=   74 RMS= 0.67941E-02 Markov E=    -120.856549690120     t=     1148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18756 E=    -120.023034762186     steps=  118 RMS= 0.70087E-02 Markov E=    -120.856549690120     t=     1148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18757 E=    -119.681527405673     steps=   89 RMS= 0.79731E-02 Markov E=    -120.856549690120     t=     1148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18758 E=    -120.856464173012     steps=   74 RMS= 0.44538E-02 Markov E=    -120.856549690120     t=     1148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18759 E=    -119.335982482082     steps=  117 RMS= 0.74818E-02 Markov E=    -120.856464173012     t=     1148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18760 E=    -119.928046563956     steps=  188 RMS= 0.56344E-02 Markov E=    -120.856464173012     t=     1149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18761 E=    -119.056893763324     steps=   87 RMS= 0.64361E-02 Markov E=    -120.856464173012     t=     1149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18762 E=    -118.123537684584     steps=  140 RMS= 0.59694E-02 Markov E=    -120.856464173012     t=     1149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18763 E=    -120.469556570445     steps=   70 RMS= 0.63134E-02 Markov E=    -120.856464173012     t=     1149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18764 E=    -120.505386594504     steps=   74 RMS= 0.47170E-02 Markov E=    -120.856464173012     t=     1149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18765 E=    -120.045827101020     steps=   61 RMS= 0.48260E-02 Markov E=    -120.856464173012     t=     1149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18766 E=    -120.769156207748     steps=   74 RMS= 0.53663E-02 Markov E=    -120.856464173012     t=     1149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18767 E=    -119.684875722891     steps=   91 RMS= 0.67413E-02 Markov E=    -120.856464173012     t=     1149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18768 E=    -120.232431906193     steps=   72 RMS= 0.76122E-02 Markov E=    -120.856464173012     t=     1149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18769 E=    -119.271780032077     steps=   57 RMS= 0.64926E-02 Markov E=    -120.856464173012     t=     1149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18770 E=    -120.854267351913     steps=  110 RMS= 0.74813E-02 Markov E=    -120.856464173012     t=     1149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18771 E=    -120.856218595567     steps=   54 RMS= 0.62386E-02 Markov E=    -120.854267351913     t=     1149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18772 E=    -119.572720922177     steps=   85 RMS= 0.65542E-02 Markov E=    -120.856218595567     t=     1149.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18773 E=    -119.982273961807     steps=   98 RMS= 0.63909E-02 Markov E=    -120.856218595567     t=     1149.6
guidesymopt> initial guidesym value for identity orientation=    -20.71614901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75040628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18618054     iterations=     7 aa     0.378228E-01    -2.56498       -0.386622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33929255     iterations=     9 aa    -0.311856         1.57589         2.59912    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75040628     iterations=     9 aa    -0.832994E-01    0.742303E-02    -3.10966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29055696     iterations=     7 aa      1.70766        0.985568E-01   -0.353611E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30520013     iterations=    10 aa     -1.84417        -1.28569        0.151135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35039552     iterations=    16 aa     0.231786       -0.525168       -0.465199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50212746     iterations=    11 aa     0.255472         1.29293        -1.97050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37827587     iterations=    19 aa     0.999370       -0.594351        0.195590    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75040628     iterations=    12 aa     -3.03344       -0.888993        0.786383E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09264914     iterations=     9 aa     0.837497        -1.54420         1.42005    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25411934     iterations=     9 aa    -0.174523        0.349186        -1.62901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11583269     iterations=     9 aa     -2.08269        0.136605        -1.22120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34002314     iterations=     8 aa     0.412760        0.830912        0.654952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09264914     iterations=     8 aa      1.94277       -0.170069        -1.81688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28948053     iterations=    10 aa      1.35434       -0.459608         1.64387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37827587     iterations=    17 aa      1.12715       -0.353995        0.605595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46656348     iterations=     9 aa    -0.586687E-01    -1.09152        0.748650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44526907     iterations=     6 aa     -2.51814       -0.227461       -0.972302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24620040     iterations=     9 aa      1.40420       -0.552340       -0.168375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35039552     iterations=    11 aa      2.90769         1.23343       -0.893622    
guidesymopt> BEST orientation guidesym value     -20.75040628     for aa    -0.5597851446E-02   -0.5347540853E-01   -0.2452695104E-04 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9822740     RMS=    0.6390929156E-02
guidesymcheck> mean and sd:         0.5305449186        0.5930677099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1506419577        3.1506419577       -3.5077538247
guidesymcheck> mean and sd:         0.5222017113        0.5837881444 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        2.7297987337        4.6737141519       -3.4587984939
      30        3.0063444021        5.2366612561       -3.6872342322
guidesymcheck> suggest replacing atom       30 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18774 E=     -119.4811963845 steps=   94 RMS= 0.68976E-02                               t=     1149.7
guidesymcheck> suggest replacing atom        4 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18775 E=     -118.8817880946 steps=   76 RMS= 0.63160E-02                               t=     1149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18776 E=    -118.735234479238     steps=   89 RMS= 0.72008E-02 Markov E=    -119.982273961807     t=     1149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18777 E=    -119.480948124183     steps=  107 RMS= 0.79466E-02 Markov E=    -119.982273961807     t=     1149.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18778 E=    -119.981831430609     steps=  120 RMS= 0.65064E-02 Markov E=    -119.982273961807     t=     1150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18779 E=    -118.370010517510     steps=  140 RMS= 0.70938E-02 Markov E=    -119.981831430609     t=     1150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18780 E=    -119.238431945009     steps=  155 RMS= 0.67655E-02 Markov E=    -119.981831430609     t=     1150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18781 E=    -119.508749334404     steps=  127 RMS= 0.76681E-02 Markov E=    -119.981831430609     t=     1150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18782 E=    -119.125151865532     steps=   87 RMS= 0.64078E-02 Markov E=    -119.981831430609     t=     1150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18783 E=    -119.981440506211     steps=   57 RMS= 0.66715E-02 Markov E=    -119.981831430609     t=     1150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18784 E=    -118.670114279121     steps=   89 RMS= 0.54109E-02 Markov E=    -119.981440506211     t=     1150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18785 E=    -118.906166199137     steps=   83 RMS= 0.77648E-02 Markov E=    -119.981440506211     t=     1150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18786 E=    -119.184741055884     steps=   92 RMS= 0.76408E-02 Markov E=    -119.981440506211     t=     1150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18787 E=    -119.289325393619     steps=  129 RMS= 0.66044E-02 Markov E=    -119.981440506211     t=     1150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18788 E=    -119.316045313120     steps=  159 RMS= 0.57025E-02 Markov E=    -119.981440506211     t=     1150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18789 E=    -120.427626646606     steps=  163 RMS= 0.77021E-02 Markov E=    -119.981440506211     t=     1150.7
guidesymopt> initial guidesym value for identity orientation=    -20.20797761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42310178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34602400     iterations=    16 aa    -0.284088         2.31975       -0.456127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38339178     iterations=    12 aa    -0.908496        -1.31914        -2.45126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25567392     iterations=    10 aa     0.496308         1.26605        -1.93686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34602400     iterations=    11 aa     0.458011       -0.714012        0.288837E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80211593     iterations=    10 aa     -1.90100       -0.409995        -1.11749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04523387     iterations=    10 aa     -1.47867         1.57442        0.665464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03864779     iterations=    11 aa      1.44552        0.718081        -1.72070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15820976     iterations=     9 aa     -2.47724       -0.323393       -0.483739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95317954     iterations=    12 aa    -0.232419        -1.12529       -0.192663E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15820976     iterations=     9 aa    -0.611011        -2.44498        0.556353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12745739     iterations=     7 aa    -0.288533        0.243358E-02    0.457291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26511397     iterations=    13 aa     -1.17507         2.68226        0.619001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38339178     iterations=    10 aa     -1.59000         1.20173        0.107309    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58277405     iterations=    21 aa    -0.825801        -1.06485         2.61720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06512663     iterations=     8 aa     -1.58601         2.24252        0.350756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34602400     iterations=    15 aa      1.17772         2.25212       -0.995822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12015386     iterations=     9 aa    -0.913992       -0.321777        -1.28863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26511397     iterations=     7 aa      2.12890        -2.19872       -0.687471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90653877     iterations=     7 aa     0.957688E-01     1.49000         1.53147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08875446     iterations=     9 aa     -2.98568        0.215388       -0.283926    
guidesymopt> BEST orientation guidesym value     -20.58277405     for aa    -0.8258007169        -1.064851394         2.617199664     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4276266     RMS=    0.7702103023E-02
guidesymcheck> mean and sd:         0.4714258786        0.3560346734 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.5471508872        1.5471508872       -3.6003242877
       4        1.6145810796        1.6145810796       -3.1706571657
guidesymcheck> suggest replacing atom        4 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18790 E=     -119.3927125207 steps=   82 RMS= 0.52927E-02                               t=     1150.8
guidesymcheck> suggest replacing atom       10 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18791 E=     -119.2942038398 steps=   82 RMS= 0.78607E-02                               t=     1150.8
guidesymcheck> mean and sd:         0.4538543193        0.3157736936 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18792 E=    -119.112266493123     steps=  122 RMS= 0.58330E-02 Markov E=    -120.427626646606     t=     1150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18793 E=    -120.392557819344     steps=   82 RMS= 0.46438E-02 Markov E=    -120.427626646606     t=     1150.9
guidesymopt> initial guidesym value for identity orientation=    -20.27807255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50316841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33858688     iterations=    15 aa      1.99096        -1.81262         1.28682    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63498713     iterations=    13 aa     -1.32134        0.637625        -2.15411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33858688     iterations=     8 aa     -1.17024        0.723661         2.83192    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59937394     iterations=    17 aa     -2.50352       -0.948979E-01    0.840297    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79250851     iterations=     9 aa      1.84994         1.84085         1.28077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92509341     iterations=    13 aa     -2.55225        0.213580        -1.63061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08892628     iterations=    14 aa     0.979479         1.09077        -1.09987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28504644     iterations=    12 aa     0.179876       -0.420341        0.738267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59937394     iterations=    24 aa     -2.45535        0.188755        0.744841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63498713     iterations=    14 aa      2.08181        0.273575       -0.843051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58788849     iterations=    14 aa     0.916820       -0.151378         1.55019    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10763334     iterations=    10 aa     0.720354        -1.02865         1.40528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26834689     iterations=    13 aa      1.57995        -2.35487         1.06371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59937394     iterations=    22 aa    -0.682019E-01   -0.895647        -1.48375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59937394     iterations=    19 aa    -0.261130       -0.917173        -1.85587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21376345     iterations=    12 aa      2.87634       -0.330677       -0.442495E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11583627     iterations=     8 aa     -1.64546       -0.129495        0.489314E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63498713     iterations=     7 aa    -0.240486         2.16657         1.08655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28504644     iterations=    11 aa     -2.22095         1.73059        0.492907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21376345     iterations=    15 aa    -0.181957       -0.213996         1.70544    
guidesymopt> BEST orientation guidesym value     -20.79250851     for aa      1.849938008         1.840846754         1.280766786     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3925578     RMS=    0.4643785988E-02
guidesymcheck> mean and sd:         0.4305818914        0.3154409073 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4724221798        0.4104123509 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.8358113959        2.8888326922       -3.1461607469
      51        1.8532801600        3.1856587467       -3.5806052756
guidesymcheck> suggest replacing atom       51 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18794 E=     -119.7345237718 steps=   81 RMS= 0.64143E-02                               t=     1151.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18795 E=     -119.5037413263 steps=   43 RMS= 0.65980E-02                               t=     1151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18796 E=    -120.106392132718     steps=  134 RMS= 0.70679E-02 Markov E=    -120.392557819344     t=     1151.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18797 E=    -120.454312269806     steps=   96 RMS= 0.73479E-02 Markov E=    -120.392557819344     t=     1151.2
guidesymopt> initial guidesym value for identity orientation=    -20.19047168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47821989    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89702803     iterations=    10 aa      1.66261        -1.37334       -0.187396    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89702803     iterations=    18 aa     -1.04376       -0.566831E-01     1.06499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16913215     iterations=    10 aa      1.07456       -0.816581       -0.773741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73005054     iterations=     7 aa     0.374723         2.09135        0.736830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99698255     iterations=     9 aa      2.48845       -0.539623         1.13262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20606911     iterations=     7 aa     -1.14483        -1.59312        -1.14373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73005054     iterations=    15 aa    -0.980508       -0.532909       -0.529117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22297774     iterations=     8 aa     -1.30591        0.945555         1.70652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68848445     iterations=    32 aa     0.719290       -0.421676        0.751099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23579441     iterations=    10 aa      1.42625         2.29164       -0.384338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04180092     iterations=     9 aa     -1.19490       -0.906481        -1.36890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50806351     iterations=    15 aa    -0.564852         2.83207        0.629961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68848445     iterations=    14 aa    -0.633770       -0.859577        -2.37537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50806351     iterations=    10 aa    -0.376588       -0.277026        0.494836E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07581081     iterations=     9 aa     0.273653        -2.63943         1.51982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73005054     iterations=    11 aa    -0.693096       -0.857777        0.175743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31510913     iterations=    12 aa     0.332305         1.33267        -1.68746    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89702803     iterations=    13 aa     0.339957         1.26240        -2.33385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14489280     iterations=     7 aa    -0.393434        -1.97413        -2.16776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32071152     iterations=    11 aa     0.229386       -0.127910         2.97441    
guidesymopt> BEST orientation guidesym value     -20.89702803     for aa     -1.043760537       -0.5668310831E-01     1.064992648     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4543123     RMS=    0.7347918231E-02
guidesymcheck> mean and sd:         0.4484873038        0.4487616016 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        2.0913123730        2.0913123730       -3.2749292954
      51        2.2483505209        2.2483505209       -3.6550651781
guidesymcheck> suggest replacing atom       51 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18798 E=     -119.2839889145 steps=   78 RMS= 0.53392E-02                               t=     1151.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18799 E=     -119.9306041985 steps=  118 RMS= 0.69755E-02                               t=     1151.3
guidesymcheck> mean and sd:         0.4641145686        0.4684300299 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.0757429968        2.6454640555       -3.6143850660
      51        2.1750777318        4.4234282527       -3.4505572486
guidesymcheck> suggest replacing atom       51 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18800 E=     -119.8613442537 steps=   75 RMS= 0.73485E-02                               t=     1151.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18801 E=     -119.4695868871 steps=   85 RMS= 0.74553E-02                               t=     1151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18802 E=    -119.895814646178     steps=  111 RMS= 0.73149E-02 Markov E=    -120.454312269806     t=     1151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18803 E=    -120.043198650150     steps=   78 RMS= 0.74867E-02 Markov E=    -120.454312269806     t=     1151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18804 E=    -120.053312810068     steps=  122 RMS= 0.70488E-02 Markov E=    -120.454312269806     t=     1151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18805 E=    -120.261997069375     steps=   62 RMS= 0.65329E-02 Markov E=    -120.454312269806     t=     1151.6
guidesymopt> initial guidesym value for identity orientation=    -20.28486328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73360199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34239602     iterations=    10 aa      1.19175         1.25611        -1.14811    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62751774     iterations=    10 aa     0.563558        -1.03784       -0.662961    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87055380     iterations=    19 aa     0.188347        -2.34648        -1.05701    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87055380     iterations=    12 aa      1.57110         2.16781         1.46332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28410978     iterations=    10 aa     0.881751         1.45833         1.19690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28410978     iterations=    13 aa      1.55549        0.220051       -0.173118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36710030     iterations=    11 aa     -1.69030        0.575301         2.14936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53867677     iterations=    16 aa     0.994857E-01   -0.511593         2.10148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73360199     iterations=    11 aa      2.48171         1.66823        -1.31087    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87055380     iterations=    12 aa    -0.945989        0.351209        0.324524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84101677     iterations=    10 aa     -1.16794       -0.159186        -1.14285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32522432     iterations=     8 aa      1.08593        -1.70659        -1.06592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38391160     iterations=     8 aa    -0.294434       -0.453884        -1.00149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25496695     iterations=     7 aa     -1.48908        -1.01220        0.256312E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33674016     iterations=     9 aa     0.433715        0.104756E-01    -2.52821    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87055380     iterations=    13 aa    -0.978767        0.269270        0.483408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25496695     iterations=     9 aa    -0.852880        -1.65514        0.728603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36710030     iterations=    10 aa     0.105226         1.35759        0.444808E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67584382     iterations=    14 aa    -0.816353        -2.07245        0.158657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53867677     iterations=    10 aa    -0.331162       -0.271847       -0.106500E-01
guidesymopt> BEST orientation guidesym value     -20.87055380     for aa    -0.9787671902        0.2692702896        0.4834077739     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2619971     RMS=    0.6532850442E-02
guidesymcheck> mean and sd:         0.5069012241        0.5210186400 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.4035446284        2.4035446284       -3.7697778934
      30        2.5863467887        2.5863467887       -3.5594890704
guidesymcheck> suggest replacing atom       30 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18806 E=     -118.8201803345 steps=   68 RMS= 0.78455E-02                               t=     1151.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18807 E=     -120.0972827056 steps=  104 RMS= 0.79642E-02                               t=     1151.7
guidesymcheck> mean and sd:         0.4819387418        0.4361681451 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8702505316        4.2737951599       -3.1010180318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18808 E=    -120.202904985386     steps=   71 RMS= 0.64474E-02 Markov E=    -120.261997069375     t=     1151.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18809 E=    -120.262635399645     steps=   65 RMS= 0.48633E-02 Markov E=    -120.261997069375     t=     1151.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18810 E=    -120.474309011957     steps=   76 RMS= 0.77277E-02 Markov E=    -120.262635399645     t=     1151.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.55187781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95431286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52097105     iterations=    18 aa     0.903205E-01     1.82052       -0.944987E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61913058     iterations=     9 aa     -1.52056         1.86396        -1.38588    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95431286     iterations=     8 aa     0.823880        0.514149       -0.134029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61913058     iterations=    11 aa      1.09369       -0.508948        -1.36035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85869531     iterations=    11 aa     -1.53591         2.10632         1.48522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90076338     iterations=    35 aa     0.957053        0.393268         2.17155    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30893930     iterations=    10 aa      2.15523       -0.301417        0.471432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57352510     iterations=     8 aa     -1.03837        -1.42240       -0.846980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85869531     iterations=    18 aa     -1.16910        0.799468        -2.41233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85869531     iterations=    13 aa    -0.861952       -0.597709       -0.300761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95431286     iterations=     8 aa     -1.70184        -1.34892        0.451866E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30893930     iterations=    15 aa     0.807074         2.89829         1.58829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48633386     iterations=     8 aa     -1.11163       -0.701892E-01   -0.454145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90076338     iterations=     8 aa    -0.596794         2.30307       -0.536014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90076338     iterations=    21 aa     -2.37090        0.372266        0.612264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67886403     iterations=    12 aa    -0.452213        0.160915        -2.15815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90076338     iterations=    19 aa     0.600394E-01   -0.897420        -1.36394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65109467     iterations=     9 aa     0.925659       -0.444612        0.222799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62767249     iterations=    13 aa     -2.11547       -0.970067E-01    0.923447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95431286     iterations=    13 aa     0.813446        0.529824       -0.983458E-01
guidesymopt> BEST orientation guidesym value     -21.30893930     for aa      2.155234211       -0.3014168294        0.4714321918     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4743090     RMS=    0.7727733854E-02
guidesymcheck> mean and sd:         0.4456287629        0.4456441091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8901795901        1.8901795901       -3.6068746380
guidesymcheck> mean and sd:         0.4333588995        0.4056607037 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8891102823        3.6103404931       -3.9123278386
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18811 E=    -120.471901532409     steps=   53 RMS= 0.75698E-02 Markov E=    -120.474309011957     t=     1151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18812 E=    -120.002388608727     steps=   93 RMS= 0.78683E-02 Markov E=    -120.471901532409     t=     1152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18813 E=    -119.263748758732     steps=   66 RMS= 0.77965E-02 Markov E=    -120.471901532409     t=     1152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18814 E=    -118.600646831223     steps=  170 RMS= 0.71699E-02 Markov E=    -120.471901532409     t=     1152.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18815 E=    -120.047934926428     steps=   60 RMS= 0.78919E-02 Markov E=    -120.471901532409     t=     1152.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18816 E=    -120.007955823550     steps=  110 RMS= 0.67974E-02 Markov E=    -120.471901532409     t=     1152.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18817 E=    -119.256156135499     steps=  121 RMS= 0.64683E-02 Markov E=    -120.471901532409     t=     1152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18818 E=    -118.989864578043     steps=   94 RMS= 0.59353E-02 Markov E=    -120.471901532409     t=     1152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18819 E=    -119.949219495851     steps=   81 RMS= 0.59259E-02 Markov E=    -120.471901532409     t=     1152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18820 E=    -120.517526033040     steps=  101 RMS= 0.77527E-02 Markov E=    -120.471901532409     t=     1152.4
guidesymopt> initial guidesym value for identity orientation=    -20.05969050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19589724    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51953743     iterations=     9 aa    -0.140040        0.936810        -1.29236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04623994     iterations=    11 aa    -0.558633       -0.240421         2.54668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04623994     iterations=     9 aa      1.69275        -2.08934        0.361810E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51953743     iterations=    10 aa     -1.03908        -2.41023        -1.16777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98053546     iterations=    16 aa     -1.45092        0.543666        -1.11064    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78721304     iterations=     8 aa    -0.114832         1.12813         2.00316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05269917     iterations=    10 aa      2.03839        0.953416        0.728886E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24156896     iterations=    10 aa    -0.766251        -1.42487       -0.926583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24156896     iterations=    10 aa     0.953052         1.41583        -1.05397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51953743     iterations=    12 aa      2.36958       -0.891766E-01    0.708281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60415721     iterations=    16 aa     0.123111       -0.968813        -1.22537    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78721304     iterations=    12 aa     -1.90653        -1.11551       -0.511913E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91092347     iterations=     7 aa      1.96842       -0.768044       -0.506252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89205250     iterations=    10 aa    -0.492731        0.616913        -2.10218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24156896     iterations=    22 aa      1.82459        0.792801        -1.83825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60415721     iterations=     8 aa     -2.30040        0.326991        0.680893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20888491     iterations=    13 aa     -1.04692         2.28878        0.949381E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51953743     iterations=    17 aa     0.726228         3.20861         1.34955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26263297     iterations=    12 aa     0.904808       -0.874778       -0.780384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37804989     iterations=     6 aa     0.974901         1.79228        0.994791E-02
guidesymopt> BEST orientation guidesym value     -20.78721304     for aa    -0.1148318755         1.128130800         2.003159632     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5175260     RMS=    0.7752661568E-02
guidesymcheck> mean and sd:         0.4266821507        0.3200232672 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4486342103        0.3836422516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9398772580        2.8720546970       -3.6390845884
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18821 E=    -120.275339613764     steps=   55 RMS= 0.79442E-02 Markov E=    -120.517526033040     t=     1152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18822 E=    -120.406934161552     steps=   77 RMS= 0.68906E-02 Markov E=    -120.517526033040     t=     1152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18823 E=    -120.011495571018     steps=  114 RMS= 0.54925E-02 Markov E=    -120.517526033040     t=     1152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18824 E=    -119.947337583617     steps=  114 RMS= 0.64355E-02 Markov E=    -120.517526033040     t=     1152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18825 E=    -120.020817221925     steps=   92 RMS= 0.63637E-02 Markov E=    -120.517526033040     t=     1152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18826 E=    -120.380450305247     steps=  132 RMS= 0.65590E-02 Markov E=    -120.517526033040     t=     1152.8
guidesymopt> initial guidesym value for identity orientation=    -19.87534406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26687815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00941402     iterations=     7 aa      1.27906        -2.87741        0.380222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05074144     iterations=     7 aa     0.548858         2.09261       -0.776976    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26687815     iterations=    14 aa    -0.946729       -0.246492        0.440911    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70038614     iterations=    24 aa    -0.959772        -3.18952         1.33429    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77182200     iterations=    15 aa     0.788540        0.532557       -0.368297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51483915     iterations=    11 aa    -0.992113        0.118149        -1.38698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70038614     iterations=    22 aa    -0.938888       -0.907992        -2.78077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23540678     iterations=     8 aa     -1.50657       -0.582900        0.432521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00941402     iterations=     8 aa     -2.25160        -1.85123        0.136508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28699850     iterations=     9 aa    -0.307283         1.10622        -1.65691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04577643     iterations=    16 aa     -1.93095       -0.778285        0.877585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11876086     iterations=    10 aa      1.02552        -1.16809        -1.00942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04172884     iterations=     8 aa     -1.08988         1.03078         1.73759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29843915     iterations=    11 aa      1.10368         2.17271        -1.47899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31218184     iterations=    10 aa     0.738040         2.21865         1.99493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50225172     iterations=    21 aa     0.517692        -2.21220       -0.523519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93312924     iterations=     9 aa     0.474398         1.86324        0.852332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88715031     iterations=    11 aa      1.78072       -0.349029        -2.04134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36806148     iterations=     9 aa     -1.54861        0.899595        0.265063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91919855     iterations=    11 aa      1.52611        -2.58571        0.684521    
guidesymopt> BEST orientation guidesym value     -20.77182200     for aa     0.7885397369        0.5325573391       -0.3682967111     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3804503     RMS=    0.6558976341E-02
guidesymcheck> mean and sd:         0.4289226330        0.3156800199 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5516414486        1.5516414486       -3.6996196015
guidesymcheck> mean and sd:         0.4505888361        0.3408788135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7647308869        2.9790987359       -3.4896869825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18827 E=    -119.778604718699     steps=  132 RMS= 0.58066E-02 Markov E=    -120.380450305247     t=     1152.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18828 E=    -120.093210518313     steps=   99 RMS= 0.67736E-02 Markov E=    -120.380450305247     t=     1153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18829 E=    -119.124026564853     steps=  101 RMS= 0.69814E-02 Markov E=    -120.380450305247     t=     1153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18830 E=    -119.472879335603     steps=  101 RMS= 0.70781E-02 Markov E=    -120.380450305247     t=     1153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18831 E=    -120.258211202473     steps=  114 RMS= 0.69209E-02 Markov E=    -120.380450305247     t=     1153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18832 E=    -120.093698881693     steps=  136 RMS= 0.61947E-02 Markov E=    -120.380450305247     t=     1153.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18833 E=    -118.573086824257     steps=  102 RMS= 0.63647E-02 Markov E=    -120.380450305247     t=     1153.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18834 E=    -119.995296317250     steps=  102 RMS= 0.72130E-02 Markov E=    -120.380450305247     t=     1153.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18835 E=    -120.395105811399     steps=   88 RMS= 0.70335E-02 Markov E=    -120.380450305247     t=     1153.4
guidesymopt> initial guidesym value for identity orientation=    -19.78973971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17268410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93142725     iterations=     7 aa     0.102599        -1.62585        0.403115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87857555     iterations=     7 aa    -0.658882       -0.700686         1.07854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93430123     iterations=     7 aa    -0.361585         2.08765        -1.63836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03620628     iterations=    10 aa     0.216871       -0.831327E-01    -1.98921    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27977757     iterations=    11 aa     0.185702        -2.21339        -2.18969    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58347241     iterations=    14 aa    -0.529937         1.11392         2.34103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37205719     iterations=    16 aa    -0.172823        0.984437        -1.36060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76659207     iterations=    15 aa     0.808175       -0.749783         1.02766    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58347241     iterations=    22 aa    -0.182383        -2.33247        0.825345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15285847     iterations=    10 aa    -0.376005         2.58041        0.722942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37205719     iterations=    14 aa      2.30284        0.895219         1.04593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92817048     iterations=     9 aa     0.841086         1.00222       -0.872451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47813499     iterations=    11 aa      1.80918        -1.26964       -0.220964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47813499     iterations=     7 aa      1.44784         2.25708         1.34575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37806771     iterations=    11 aa     0.695600       -0.536348        0.491549E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03620628     iterations=    16 aa     0.742620E-01    0.192875         1.13826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92817048     iterations=     7 aa     -1.62846        0.567228         2.34241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03620628     iterations=    11 aa     0.423041E-01    0.210471         1.47532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01206419     iterations=     6 aa     -1.89247        0.305113        0.162490    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58347241     iterations=    15 aa     0.969217       -0.970989        -2.70277    
guidesymopt> BEST orientation guidesym value     -20.58347241     for aa     0.9692173131       -0.9709887935        -2.702771432     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3951058     RMS=    0.7033488999E-02
guidesymcheck> mean and sd:         0.4415173267        0.2918908441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3674867646        1.3674867646       -3.6997981318
guidesymcheck> mean and sd:         0.4561907542        0.3277964846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6400467116        1.7711318832       -3.4855713253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18836 E=    -119.914921409169     steps=  104 RMS= 0.54146E-02 Markov E=    -120.395105811399     t=     1153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18837 E=    -119.360814087114     steps=  214 RMS= 0.72355E-02 Markov E=    -120.395105811399     t=     1153.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18838 E=    -118.891482292090     steps=  110 RMS= 0.74887E-02 Markov E=    -120.395105811399     t=     1153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18839 E=    -120.392298103334     steps=   60 RMS= 0.62056E-02 Markov E=    -120.395105811399     t=     1153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18840 E=    -119.239198400292     steps=  101 RMS= 0.70114E-02 Markov E=    -120.392298103334     t=     1153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18841 E=    -120.283244142103     steps=  105 RMS= 0.69262E-02 Markov E=    -120.392298103334     t=     1153.8
guidesymopt> initial guidesym value for identity orientation=    -19.92467834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26157761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04556864     iterations=    12 aa     0.405208        0.510573        -3.01494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40677019     iterations=     6 aa     0.205808         2.09005         2.07966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33127761     iterations=    13 aa      1.66906        -1.57243        0.119226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02146111     iterations=    12 aa    -0.973063       -0.283769       -0.400477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04109245     iterations=     7 aa     -1.66158        0.880543         1.89280    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40677019     iterations=    10 aa      1.49407        0.557014        0.505927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03415747     iterations=    10 aa     0.868148        -1.31478        0.964974    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44995188     iterations=    19 aa    -0.996476        0.347285E-01    0.708981    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10413920     iterations=     6 aa    -0.164613         1.42263         2.28381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40677019     iterations=     7 aa     -1.53815        0.390168       -0.442131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10583778     iterations=     9 aa     0.367031       -0.235839        0.931782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16007061     iterations=    14 aa    -0.161018        -1.58659        -1.52190    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71499827     iterations=     9 aa     -1.38249        -1.73777        0.250500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01041398     iterations=     9 aa     -2.29866       -0.293552E-01    -1.63977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51806117     iterations=    17 aa    -0.807080        -1.28677        -2.52852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44995188     iterations=    12 aa     -1.11679        -2.53620        -1.46763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06282043     iterations=    11 aa    -0.267619        -1.08366       -0.913640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51806117     iterations=    10 aa      1.51820         2.16631        -1.57627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51806117     iterations=    10 aa     -1.82588        -1.86653         1.55056    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71499827     iterations=    15 aa     -2.26296         1.05416        -1.12444    
guidesymopt> BEST orientation guidesym value     -20.71499827     for aa     -1.382494328        -1.737770472        0.2504996724     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2832441     RMS=    0.6926242321E-02
guidesymcheck> mean and sd:         0.4445292558        0.3561713289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5868662794        1.5868662794       -3.5894960742
guidesymcheck> mean and sd:         0.4366207299        0.3464701611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6370814433        2.3967882802       -3.8003659270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18842 E=    -120.102608173459     steps=  115 RMS= 0.76779E-02 Markov E=    -120.283244142103     t=     1153.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18843 E=    -119.598455631560     steps=   75 RMS= 0.65316E-02 Markov E=    -120.283244142103     t=     1154.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18844 E=    -119.681028557143     steps=  102 RMS= 0.51881E-02 Markov E=    -120.283244142103     t=     1154.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18845 E=    -119.580449582145     steps=   96 RMS= 0.74087E-02 Markov E=    -120.283244142103     t=     1154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18846 E=    -119.489702110374     steps=   69 RMS= 0.76984E-02 Markov E=    -120.283244142103     t=     1154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18847 E=    -119.455003382791     steps=   85 RMS= 0.56965E-02 Markov E=    -120.283244142103     t=     1154.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18848 E=    -119.854535889384     steps=  131 RMS= 0.64188E-02 Markov E=    -120.283244142103     t=     1154.2
guidesymopt> initial guidesym value for identity orientation=    -19.66160642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70908341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70561652     iterations=    15 aa     0.319639       -0.176351        -2.92977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19796045     iterations=    14 aa      2.43815       -0.839602        0.262214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29793911     iterations=     9 aa     -1.44320         1.35889       -0.998930E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33612983     iterations=    13 aa      2.32768       -0.759819        0.701927    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03876186     iterations=    13 aa     -1.15650        -2.67359       -0.519330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33612983     iterations=     9 aa    -0.866904        -2.34483       -0.823579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19057593     iterations=     8 aa      1.12743         1.40310         1.43039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33612983     iterations=    14 aa     -3.17912       -0.405732        -1.26748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24727304     iterations=    12 aa     0.938097         1.90594        0.198273    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70908341     iterations=    15 aa     0.265986        -2.43111         1.03934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04927110     iterations=    14 aa     0.996801        -1.11967        -1.98502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75792137     iterations=     7 aa    -0.535935        0.678945E-01   -0.230576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03876186     iterations=    13 aa     0.133972        0.446642        -1.91671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19057593     iterations=    15 aa     0.352544E-01    -2.17788        -2.12809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29793911     iterations=    13 aa     -1.17645         1.61343       -0.339583    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70908341     iterations=     8 aa     -1.64383         2.33432        -1.43254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33612983     iterations=    19 aa    -0.647465        0.516465        0.707564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29793911     iterations=    14 aa     -1.15384         1.63191       -0.358321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75792137     iterations=    12 aa      1.38465        -2.42761       -0.667517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99011910     iterations=    10 aa     -1.47521        0.482720        -1.34606    
guidesymopt> BEST orientation guidesym value     -20.70908341     for aa     -1.320010365        -1.791992483        0.2915804628     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8545359     RMS=    0.6418779633E-02
guidesymcheck> mean and sd:         0.4128109846        0.3174648053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4077806444        0.3171070711 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5987547412        2.1506369193       -3.0791631465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18849 E=    -119.320094510587     steps=  103 RMS= 0.70754E-02 Markov E=    -119.854535889384     t=     1154.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18850 E=    -120.523142888431     steps=   94 RMS= 0.56838E-02 Markov E=    -119.854535889384     t=     1154.4
guidesymopt> initial guidesym value for identity orientation=    -19.82111426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64515539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33369090     iterations=    13 aa    -0.616026        -2.49734        -1.37838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89677882     iterations=     9 aa      1.16385        -1.13306         1.02799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20326161     iterations=    12 aa    -0.773104       -0.910229       -0.292655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27699014     iterations=    15 aa     -1.72296        0.533441         2.37726    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15440748     iterations=     8 aa     0.751433        -1.79832        -1.62919    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64515539     iterations=    18 aa     -1.21903        -1.85780        0.314089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00034777     iterations=     8 aa      2.75301       -0.166543       -0.572869E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10622256     iterations=    16 aa      2.31175        -2.08648       -0.373619    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64515539     iterations=    12 aa     -2.30568       -0.801214E-01   -0.727781    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20326161     iterations=    10 aa     0.922409         1.72121        0.602816E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89677882     iterations=     9 aa      2.03483       -0.185433E-01     2.09314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91402898     iterations=    10 aa     -2.98972       -0.357508E-01   -0.354126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91402898     iterations=     8 aa      1.34624        -2.64776        0.331311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27699014     iterations=    11 aa      2.40458       -0.580655         1.86650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27699014     iterations=    17 aa      1.49824        -1.45980         1.32888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97663678     iterations=    11 aa    -0.115445        0.332871       -0.592914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18810702     iterations=    18 aa     -2.11301       -0.959855         1.37933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18810702     iterations=    12 aa     -1.38066         1.43481       -0.960540E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94817975     iterations=    23 aa    -0.822388         1.97636        0.122900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18810702     iterations=    15 aa    -0.721307        -1.34297        -2.28224    
guidesymopt> BEST orientation guidesym value     -20.64515539     for aa     -1.209105613        -1.865116651        0.3201717122     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5231429     RMS=    0.5683758098E-02
guidesymcheck> mean and sd:         0.4217350822        0.3038491494 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4227736793        0.3017402216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5372783717        2.2563104400       -3.3324571383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18851 E=    -119.847578453008     steps=   72 RMS= 0.61108E-02 Markov E=    -120.523142888431     t=     1154.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18852 E=    -118.772792502375     steps=   96 RMS= 0.66391E-02 Markov E=    -120.523142888431     t=     1154.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18853 E=    -119.189795543353     steps=   78 RMS= 0.66723E-02 Markov E=    -120.523142888431     t=     1154.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18854 E=    -119.337820931457     steps=  184 RMS= 0.77789E-02 Markov E=    -120.523142888431     t=     1154.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18855 E=    -119.521495781323     steps=  164 RMS= 0.78867E-02 Markov E=    -120.523142888431     t=     1154.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18856 E=    -118.843896390639     steps=  180 RMS= 0.52533E-02 Markov E=    -120.523142888431     t=     1154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18857 E=    -120.142782094531     steps=   90 RMS= 0.73495E-02 Markov E=    -120.523142888431     t=     1154.9
guidesymopt> initial guidesym value for identity orientation=    -20.12770834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82684629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31226544     iterations=    14 aa     0.144806       -0.520848        -1.07848    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04840355     iterations=    12 aa     -2.18967       -0.575157       -0.501057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82684629     iterations=     8 aa    -0.690365       -0.765624        0.385746E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82684629     iterations=    22 aa     -1.58497         2.06567         1.45582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31226544     iterations=    14 aa     -1.09965         2.41603       -0.269129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27642521     iterations=    14 aa     -1.26369       -0.865708         1.15334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49046479     iterations=    13 aa    -0.494347        0.746417       -0.108753    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04840355     iterations=    15 aa     0.325413        0.907386        0.943234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28018505     iterations=    10 aa    -0.942232E-01     2.29486        -1.75197    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04840355     iterations=     9 aa     0.401654        0.862069        0.774290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35495981     iterations=    10 aa    -0.349942       -0.207781        -2.22723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27102051     iterations=    14 aa      1.12714        0.467808        0.630772E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30104204     iterations=    12 aa    -0.694929       -0.363737E-01     1.43758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20628852     iterations=    16 aa    -0.535740        0.283207         2.18421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34012857     iterations=     9 aa      1.68144        0.967613E-01    -2.13047    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04840355     iterations=     8 aa     0.363797        0.885378        0.859398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49046479     iterations=    10 aa    -0.504022        0.739686       -0.842063E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04840355     iterations=    18 aa     0.515735E-01     1.02444         1.48092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35495981     iterations=     4 aa     0.425837       -0.881089E-01     2.52297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25219966     iterations=    10 aa    -0.161968        -1.62240        -1.53855    
guidesymopt> BEST orientation guidesym value     -21.04840355     for aa     0.4016544597        0.8620689747        0.7742896162     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1427821     RMS=    0.7349481303E-02
guidesymcheck> mean and sd:         0.4195230283        0.3664552523 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.5580031816        1.5580031816       -3.9610927574
      51        1.7254957083        1.7254957083       -3.7584967207
guidesymcheck> suggest replacing atom       51 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18858 E=     -119.0662972166 steps=   61 RMS= 0.72534E-02                               t=     1155.0
guidesymcheck> suggest replacing atom       29 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18859 E=     -119.8279529695 steps=   62 RMS= 0.79154E-02                               t=     1155.0
guidesymcheck> mean and sd:         0.4108643885        0.3418453714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18860 E=    -119.769977470821     steps=   93 RMS= 0.69325E-02 Markov E=    -120.142782094531     t=     1155.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18861 E=    -119.602043178644     steps=  112 RMS= 0.69445E-02 Markov E=    -120.142782094531     t=     1155.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18862 E=    -119.970351470559     steps=   57 RMS= 0.67170E-02 Markov E=    -120.142782094531     t=     1155.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18863 E=    -120.285152836726     steps=   68 RMS= 0.66073E-02 Markov E=    -120.142782094531     t=     1155.2
guidesymopt> initial guidesym value for identity orientation=    -20.07026510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67893496    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24421248     iterations=    17 aa     0.629115        0.679760        0.180902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24039569     iterations=    13 aa     0.565916        0.204752         2.23203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26451516     iterations=    13 aa     0.177191E-01    0.787753       -0.990315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55717369     iterations=    13 aa     -1.15137       -0.445916        -1.07841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17733283     iterations=    15 aa     0.827585        -1.17500        -1.35049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21981936     iterations=    13 aa    -0.436625         1.32716        0.389899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32362733     iterations=     8 aa    -0.198873       -0.289540        -1.62322    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24421248     iterations=    11 aa     0.824773        -2.40244         1.16820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26451516     iterations=    10 aa    -0.919178       -0.180216E-01     2.06028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60325027     iterations=    11 aa     0.742574E-01    -1.15308         1.36570    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24421248     iterations=    10 aa     0.972019       -0.914034        -2.66607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17733283     iterations=     8 aa     0.765371E-02    -1.76976        -2.28373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86543767     iterations=     7 aa    -0.770305        -2.23641       -0.432122    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24421248     iterations=     6 aa     -1.90942        -1.14155       -0.206944    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24421248     iterations=     6 aa    -0.439449         1.09754         2.23149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60325027     iterations=     8 aa     0.266811E-01    -1.14413         1.29325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09520332     iterations=    11 aa     -1.61338       -0.917214         1.47346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51662475     iterations=    15 aa     0.369699         3.13338         1.55106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51662475     iterations=    17 aa     -1.89291        -2.23582        -1.54186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05717017     iterations=    10 aa     0.253316E-01     1.57347         2.05032    
guidesymopt> BEST orientation guidesym value     -21.24421248     for aa     0.6291147251        0.6797603214        0.1809017619     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2851528     RMS=    0.6607298691E-02
guidesymcheck> mean and sd:         0.3569703656        0.3211824585 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3668768650        0.3312311987 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5227928601        2.8030471587       -3.5478159680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18864 E=    -119.459717301436     steps=  109 RMS= 0.78572E-02 Markov E=    -120.285152836726     t=     1155.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18865 E=    -119.763138757737     steps=  118 RMS= 0.68583E-02 Markov E=    -120.285152836726     t=     1155.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18866 E=    -119.071223029418     steps=  129 RMS= 0.67909E-02 Markov E=    -120.285152836726     t=     1155.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18867 E=    -119.948411161588     steps=   58 RMS= 0.67817E-02 Markov E=    -120.285152836726     t=     1155.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18868 E=    -118.828411143053     steps=  100 RMS= 0.79902E-02 Markov E=    -120.285152836726     t=     1155.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18869 E=    -119.773870452614     steps=   99 RMS= 0.58143E-02 Markov E=    -120.285152836726     t=     1155.6
guidesymopt> initial guidesym value for identity orientation=    -19.90930184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99758555    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99758555     iterations=    17 aa     -1.96971         1.97011        -1.42848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12479966     iterations=    20 aa     0.558349         1.68455         2.19883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14431766     iterations=    12 aa    -0.637730E-01   -0.139560        -2.02544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21654844     iterations=    11 aa    -0.606395        -1.21015        -1.91879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95310757     iterations=    10 aa      1.44535        0.863247       -0.356966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23444869     iterations=    17 aa     -1.32108       -0.935028        0.964279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89629281     iterations=    10 aa     -1.45176        -1.33822        0.513099    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99758555     iterations=    13 aa     -1.35549        -1.73014        0.149237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13273731     iterations=     5 aa    -0.412600         1.28509        0.730449    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99758555     iterations=    14 aa     0.122964         1.01139         1.24372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21654844     iterations=    10 aa     0.267297         2.13947       -0.929342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94949304     iterations=    10 aa     -1.41322         2.19017       -0.172920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12479966     iterations=     7 aa      1.29313        0.494948        0.814355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12083432     iterations=    14 aa     0.569185       -0.634728        -2.45111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94949304     iterations=     8 aa     0.464873E-01   -0.594604        -1.42976    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99758555     iterations=    21 aa     -1.97410        -1.00370       -0.338909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48736096     iterations=     9 aa     0.923539       -0.456612        0.432869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94949304     iterations=    13 aa      1.68537         2.42157       -0.815621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01858680     iterations=    12 aa     0.377042         1.71762        0.199665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91978207     iterations=     8 aa     0.325438         2.02468       -0.463435    
guidesymopt> BEST orientation guidesym value     -20.99758555     for aa     -1.355490200        -1.730135510        0.1492373746     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7738705     RMS=    0.5814271004E-02
guidesymcheck> mean and sd:         0.4113461444        0.3509137637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5818022647        1.5818022647       -3.6825426597
guidesymcheck> mean and sd:         0.3954001186        0.3267046432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3778994355        2.2633888133       -3.6198904825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18870 E=    -119.728441222064     steps=  111 RMS= 0.69090E-02 Markov E=    -119.773870452614     t=     1155.7
guidesymopt> initial guidesym value for identity orientation=    -20.17283542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21996098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19253204     iterations=    10 aa     -1.47120       -0.240609        0.189000    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73859274     iterations=    15 aa      1.30252        -2.25641         1.30084    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73859274     iterations=    11 aa     0.543910        0.788147        0.351958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19253204     iterations=     8 aa     0.983910        -1.66779        -1.57428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19253204     iterations=     7 aa      1.49942        0.795693        0.669277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81547711     iterations=    11 aa      1.88038       -0.876047        -1.78422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39062182     iterations=     8 aa    -0.990467E-01    -1.73328       -0.159322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39570737     iterations=     8 aa     0.131626         1.00424        -1.85053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52533589     iterations=    11 aa     0.179835        -1.15033         1.50493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52533589     iterations=     7 aa     0.536416        -1.15370         1.99035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39062182     iterations=    16 aa      1.68525        -1.00933         1.38546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52533589     iterations=    13 aa      1.01454        -1.05852         2.53185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13662307     iterations=     9 aa    -0.914100E-01    0.699863       -0.482081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56644165     iterations=    10 aa    -0.168842        -1.24810        -1.83451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21996098     iterations=    19 aa     0.847352E-01   -0.814788E-01   -0.400441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03858995     iterations=     7 aa      1.81274        -1.06798       -0.791450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52533589     iterations=     8 aa      1.05191         1.82245        0.190937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39062182     iterations=    13 aa     0.285829         1.39210       -0.420001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17117442     iterations=    26 aa    -0.554628         2.45428       -0.493756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52533589     iterations=    17 aa     -1.25442        0.493847        -2.23643    
guidesymopt> BEST orientation guidesym value     -20.73859274     for aa      1.302520403        -2.256405260         1.300844042     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7284412     RMS=    0.6908988431E-02
guidesymcheck> mean and sd:         0.4397743732        0.3107007980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4240566499        1.4240566499       -3.0886874242
guidesymcheck> mean and sd:         0.4416556230        0.2976898277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4468847551        2.5976251814       -3.7929329814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18871 E=    -120.481485611165     steps=   79 RMS= 0.71060E-02 Markov E=    -119.728441222064     t=     1155.8
guidesymopt> initial guidesym value for identity orientation=    -20.16353343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73234838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21333900     iterations=    11 aa     0.626182         1.85468         1.81210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19349124     iterations=    23 aa      1.45252        -2.75506       -0.192904    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86654712     iterations=    12 aa      1.07757       -0.775793        -2.53448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19302075     iterations=     8 aa      1.08882        -1.45805        0.862587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21333900     iterations=    15 aa     -1.54109       -0.218110        0.196765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28480041     iterations=    10 aa     0.767078         2.35323       -0.805367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38971329     iterations=     9 aa     0.158660E-01    -2.26591        -1.08619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49454280     iterations=    17 aa      2.32657       -0.455234        -1.17108    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86654712     iterations=    20 aa    -0.689490        -2.12755        0.522543    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86654712     iterations=     7 aa    -0.868753         1.05569         2.62933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73234838     iterations=     7 aa     0.381794       -0.983368        -1.01337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96526011     iterations=     6 aa     -1.03143        -1.74117        -1.42551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73234838     iterations=    10 aa      1.08765        0.599416         2.06052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73234838     iterations=     7 aa      1.10226        0.456997         1.86930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26174860     iterations=    14 aa    -0.572717        -2.47197        -1.06437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19349124     iterations=    13 aa     -2.92635         1.36758        0.138822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01137181     iterations=    10 aa     0.820250        -2.79819        0.488036E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86654712     iterations=    13 aa     -1.02266        -1.95580        0.337624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33763617     iterations=    11 aa      2.23199       -0.436943E-01    0.564140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29892143     iterations=    13 aa      1.35030       -0.449230E-01    0.119072    
guidesymopt> BEST orientation guidesym value     -20.86654712     for aa      1.077572584       -0.7757929769        -2.534484030     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4814856     RMS=    0.7106023169E-02
guidesymcheck> mean and sd:         0.4193248571        0.2843211335 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4330786134        0.3193547782 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18872 E=    -119.400007375356     steps=   88 RMS= 0.69048E-02 Markov E=    -120.481485611165     t=     1155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18873 E=    -120.181603990589     steps=   97 RMS= 0.50769E-02 Markov E=    -120.481485611165     t=     1155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18874 E=    -119.757895502281     steps=  110 RMS= 0.57773E-02 Markov E=    -120.481485611165     t=     1156.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18875 E=    -120.093336331361     steps=  111 RMS= 0.59765E-02 Markov E=    -120.481485611165     t=     1156.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18876 E=    -120.481743738794     steps=   82 RMS= 0.78127E-02 Markov E=    -120.481485611165     t=     1156.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18877 E=    -119.980890665383     steps=  109 RMS= 0.52924E-02 Markov E=    -120.481743738794     t=     1156.2
guidesymopt> initial guidesym value for identity orientation=    -19.98930556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41951681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41951681     iterations=     5 aa     0.683174       -0.727291       -0.362386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01788128     iterations=    10 aa     -1.77966         2.35356       -0.144844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00365042     iterations=    15 aa     0.528944E-01   -0.181131E-01    -2.31421    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41951681     iterations=    12 aa      1.05789        0.622223         2.07130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88838285     iterations=     7 aa     0.811233         2.19541         2.01729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95874876     iterations=    17 aa    -0.848651        -2.97176       -0.254448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05038870     iterations=    11 aa     0.543569         2.85518       -0.210628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31380963     iterations=    20 aa     0.190084E-01    -2.22512        0.595571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37379139     iterations=     8 aa      2.31422       -0.926378        -1.25644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91710954     iterations=    11 aa     0.556011         1.62105       -0.677644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41951681     iterations=    11 aa     0.363307       -0.984114        -1.09209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07881393     iterations=    10 aa     0.753273        -1.29006         1.26968    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55672828     iterations=    10 aa     -2.23678       -0.556085       -0.572591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88838285     iterations=    10 aa     0.348351        -1.97260        -1.52524    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55672828     iterations=    12 aa      2.80227        -1.36720         1.42594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25663977     iterations=     9 aa     0.440359         2.39303        -2.32437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91989486     iterations=    14 aa    -0.309075       -0.369678        -1.22674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37379139     iterations=     6 aa     -1.14759        0.705010        -2.43530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31380963     iterations=     9 aa     0.396357        0.897571        0.186578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37379139     iterations=    10 aa      2.08261        0.716879       -0.555157    
guidesymopt> BEST orientation guidesym value     -20.55672828     for aa     -2.236779115       -0.5560848509       -0.5725913128     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9808907     RMS=    0.5292374099E-02
guidesymcheck> mean and sd:         0.4739451821        0.3542954544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6225336731        1.6225336731       -3.5169879683
guidesymcheck> mean and sd:         0.4695918381        0.3550959087 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5471789559        2.0014882446       -2.9097403062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18878 E=    -118.854595517269     steps=  108 RMS= 0.67142E-02 Markov E=    -119.980890665383     t=     1156.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18879 E=    -120.125159354512     steps=  128 RMS= 0.77115E-02 Markov E=    -119.980890665383     t=     1156.3
guidesymopt> initial guidesym value for identity orientation=    -20.04715819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08918281    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53465820     iterations=    17 aa     -1.04567       -0.126433         1.19630    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94428542     iterations=     8 aa     0.354805        0.853010        0.755150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47602463     iterations=    12 aa     0.559951        0.241975       -0.941453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47602463     iterations=    11 aa     0.656574        0.423256E-01    -1.60483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08918281     iterations=    11 aa      2.77956        -1.33840       -0.136877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99515870     iterations=    13 aa     -1.84496        -1.16962         1.81934    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94428542     iterations=    13 aa     -1.93222        -1.15920       -0.248491    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94428542     iterations=     7 aa    -0.732902         1.02558         2.57981    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37674409     iterations=     7 aa    -0.113774        -2.25283        0.291521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07971482     iterations=     9 aa    -0.103109        -2.18353         1.50907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53465820     iterations=    20 aa      2.03635       -0.735308        0.217168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10526029     iterations=     9 aa    -0.814595        -1.35257        0.406711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16294369     iterations=    13 aa     0.356488         2.22314         1.79090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17383104     iterations=    15 aa      1.31807        0.200867        0.405480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34535499     iterations=    13 aa     -2.28199        -1.61878         1.04184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68016482     iterations=    12 aa     0.210994        -1.18946         1.47284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68016482     iterations=     8 aa      2.21965        -1.36070        -1.56336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54769537     iterations=     7 aa      1.23719        0.727626E-01     1.18002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57278785     iterations=    12 aa     -2.27747        -1.34226         1.27561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97116725     iterations=     7 aa      2.58773         1.24382        0.450412    
guidesymopt> BEST orientation guidesym value     -20.94428542     for aa     0.3548051948        0.8530099330        0.7551501142     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1251594     RMS=    0.7711494802E-02
guidesymcheck> mean and sd:         0.3915481614        0.2922267958 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.3708777990        1.3708777990       -3.2545455824
guidesymcheck> mean and sd:         0.4145984455        0.3267918902 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.4274054751        1.6004425306       -3.4781966201
      46        1.4817916431        1.6231164663       -3.7795525817
guidesymcheck> suggest replacing atom       46 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18880 E=     -118.9816716802 steps=   79 RMS= 0.58038E-02                               t=     1156.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18881 E=     -119.4312719963 steps=   59 RMS= 0.64664E-02                               t=     1156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18882 E=    -119.232991126224     steps=  137 RMS= 0.71087E-02 Markov E=    -120.125159354512     t=     1156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18883 E=    -118.635710029649     steps=   96 RMS= 0.70719E-02 Markov E=    -120.125159354512     t=     1156.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18884 E=    -119.500781833447     steps=  106 RMS= 0.72604E-02 Markov E=    -120.125159354512     t=     1156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18885 E=    -118.228736560758     steps=   99 RMS= 0.60543E-02 Markov E=    -120.125159354512     t=     1156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18886 E=    -120.171821075382     steps=   85 RMS= 0.69422E-02 Markov E=    -120.125159354512     t=     1156.8
guidesymopt> initial guidesym value for identity orientation=    -20.25689152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80012977    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16955270     iterations=     5 aa    -0.421218       -0.689632       -0.444644    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80012977     iterations=    17 aa      1.68710         1.19520       -0.352570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30458302     iterations=    11 aa    -0.508449E-01    0.826598E-02    0.759978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11852849     iterations=     8 aa      1.18106        -1.58801         1.09102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46386177     iterations=    15 aa     0.396461        0.424819       -0.107820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57550236     iterations=    22 aa      2.17731        0.980624         1.01199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16348924     iterations=    10 aa     0.533447E-01     2.82107        0.387193E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57550236     iterations=    22 aa     0.676223         1.25976        -2.73614    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11852849     iterations=     8 aa      1.83118        -1.15725         1.53393    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80012977     iterations=     9 aa      2.28794       -0.844390        -1.40918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07943061     iterations=     9 aa      2.84313        0.941927        0.939874    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80012977     iterations=    13 aa     -1.12684       -0.295415        -1.15063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30520441     iterations=    11 aa     -1.78743       -0.584740        0.576115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22770151     iterations=    12 aa    -0.412657       -0.244636        -1.43599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57550236     iterations=    21 aa    -0.885775       -0.939269         2.40517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17489716     iterations=     6 aa     0.258019         1.89662       -0.901936E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80012977     iterations=    13 aa    -0.345371E-01     2.15929        0.831959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57550236     iterations=    35 aa     -1.01667       -0.855716E-01     1.11471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40644844     iterations=    10 aa    -0.723541        0.784193         1.92492    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80012977     iterations=    17 aa    -0.850075       -0.698476       -0.382172    
guidesymopt> BEST orientation guidesym value     -20.80012977     for aa    -0.2351330591         2.179347270        0.9351235257     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1718211     RMS=    0.6942179609E-02
guidesymcheck> mean and sd:         0.4601810524        0.3078175875 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4401992117        0.2780738542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18887 E=    -119.924670240988     steps=   94 RMS= 0.72562E-02 Markov E=    -120.171821075382     t=     1156.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18888 E=    -120.071406143502     steps=  130 RMS= 0.54978E-02 Markov E=    -120.171821075382     t=     1156.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18889 E=    -119.133759398078     steps=   89 RMS= 0.79145E-02 Markov E=    -120.171821075382     t=     1157.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18890 E=    -119.412669490776     steps=  137 RMS= 0.66960E-02 Markov E=    -120.171821075382     t=     1157.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18891 E=    -117.852688937387     steps=  102 RMS= 0.71941E-02 Markov E=    -120.171821075382     t=     1157.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18892 E=    -119.409295838404     steps=  101 RMS= 0.52341E-02 Markov E=    -120.171821075382     t=     1157.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18893 E=    -119.041836928765     steps=   68 RMS= 0.66112E-02 Markov E=    -120.171821075382     t=     1157.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18894 E=    -119.603052491604     steps=   89 RMS= 0.58652E-02 Markov E=    -120.171821075382     t=     1157.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18895 E=    -118.824691650211     steps=  174 RMS= 0.62553E-02 Markov E=    -120.171821075382     t=     1157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18896 E=    -119.303541765846     steps=  108 RMS= 0.79344E-02 Markov E=    -120.171821075382     t=     1157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18897 E=    -120.115036474365     steps=  103 RMS= 0.69598E-02 Markov E=    -120.171821075382     t=     1157.5
guidesymopt> initial guidesym value for identity orientation=    -19.92984315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73519856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45744543     iterations=     8 aa     -1.94729         2.03138         1.46521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61913627     iterations=     8 aa     0.200763         2.12388        0.698742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38976283     iterations=    20 aa      1.12175        0.299729         1.86814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05814582     iterations=    10 aa    -0.199374       -0.309846        -1.59906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61913627     iterations=    16 aa      1.82096        -2.26755        -1.70894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17440694     iterations=    12 aa      2.48433         1.35093         1.12668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10126638     iterations=    12 aa      1.15724       -0.868639       -0.920723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91127711     iterations=     8 aa      1.60667        0.797168         1.43054    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73519856     iterations=    16 aa     0.979916       -0.171934E-01    -1.44245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96343793     iterations=    10 aa     0.186086E-01   -0.922844E-01     1.99687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04306718     iterations=    11 aa     -2.34572       -0.119329        -2.09167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61913627     iterations=     6 aa      1.40295         1.50569       -0.101057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24077479     iterations=    18 aa     0.251881        0.494767        0.587075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16225783     iterations=    11 aa    -0.551971         1.92394        -1.99121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96343793     iterations=    14 aa    -0.910621E-01    0.658412E-01    -2.79153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17440694     iterations=    18 aa    -0.883964        -2.42644       -0.861032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16462514     iterations=     7 aa    -0.818738         1.87784         1.70947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16462514     iterations=     7 aa     0.494561        -1.65550         1.71785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38976283     iterations=     8 aa     -1.35591         1.68862       -0.143535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95786220     iterations=    10 aa     0.110334        0.570911E-02     2.57987    
guidesymopt> BEST orientation guidesym value     -20.73519856     for aa     0.9799160115       -0.1719335063E-01    -1.442454244     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1150365     RMS=    0.6959796119E-02
guidesymcheck> mean and sd:         0.4791854930        0.3998532720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7027525464        1.7027525464       -3.4360462113
guidesymcheck> mean and sd:         0.4273781850        0.3094971500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4880833498        1.6346399657       -3.4468233284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18898 E=    -119.570519824832     steps=   81 RMS= 0.73872E-02 Markov E=    -120.115036474365     t=     1157.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18899 E=    -120.429418029956     steps=  123 RMS= 0.59313E-02 Markov E=    -120.115036474365     t=     1157.7
guidesymopt> initial guidesym value for identity orientation=    -19.83090595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55769152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99339276     iterations=    10 aa     -1.46229        0.744700       -0.804717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66755881     iterations=     8 aa      1.07220        -1.17906        0.590860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99339276     iterations=     9 aa     -1.32313         1.06833        -1.11789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99339276     iterations=    17 aa      1.21303         1.15191         1.10480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95176922     iterations=     8 aa    -0.894985         1.14349         1.24193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34962972     iterations=     8 aa     -1.08180       -0.325213        -1.07307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84816927     iterations=     7 aa      2.53146       -0.696115        -1.67161    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55769152     iterations=    10 aa     -2.36576        0.849624        -1.05708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88066173     iterations=    27 aa     0.936497         2.06416        -2.54669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66755881     iterations=     8 aa     -1.83435        0.250640         1.61463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94565173     iterations=     6 aa     0.106003        0.201867E-01    0.158899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34962972     iterations=     9 aa    -0.755858       -0.758295       -0.184530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12896437     iterations=    10 aa      1.13668        0.792294        -2.97001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12896437     iterations=    13 aa     0.528002        -2.25522       -0.472171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05840258     iterations=    14 aa      1.68161         2.06937         1.43024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09084685     iterations=    16 aa    -0.148954        -2.68017       -0.887246    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55769152     iterations=    20 aa     -2.39671        0.483529       -0.936278    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55769152     iterations=    20 aa     -2.20596       -0.630348       -0.477944    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.55769152     iterations=    15 aa     -2.17765         1.55120        -1.24754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34962972     iterations=     8 aa     -1.17678       -0.104185        -1.43293    
guidesymopt> BEST orientation guidesym value     -20.55769152     for aa     -2.205955991       -0.6303480376       -0.4779442643     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4294180     RMS=    0.5931348267E-02
guidesymcheck> mean and sd:         0.4422812806        0.3235049170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7556535684        1.7556535684       -3.4968210326
guidesymcheck> mean and sd:         0.4865908602        0.3686038755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6141116981        2.1612522043       -3.5211599118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18900 E=    -119.940539018157     steps=   83 RMS= 0.54627E-02 Markov E=    -120.429418029956     t=     1157.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18901 E=    -120.177251963444     steps=  129 RMS= 0.60301E-02 Markov E=    -120.429418029956     t=     1157.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18902 E=    -120.306829766954     steps=   69 RMS= 0.49493E-02 Markov E=    -120.429418029956     t=     1157.9
guidesymopt> initial guidesym value for identity orientation=    -20.03227906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22975039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08525082     iterations=    13 aa     0.297965        -2.87956       -0.518173E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22526017     iterations=    12 aa      1.19857         1.15019        0.952597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08525082     iterations=    11 aa    -0.356098       -0.368081E-01     2.83378    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75826816     iterations=    10 aa      1.61806       -0.361140         2.25492    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67482671     iterations=    12 aa     -2.35528         1.00434        -1.05261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95345470     iterations=     7 aa     -1.12562        -1.79036        -2.03454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46080648     iterations=    27 aa      1.02500       -0.265819E-01     1.36367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00753652     iterations=    14 aa      2.71185       -0.588630       -0.465019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46080648     iterations=    11 aa     -2.31019        0.147734        0.760204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82082638     iterations=     8 aa     -1.88910       -0.668213E-01    -1.06551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84499687     iterations=    17 aa     0.675851        0.440464         1.42123    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67482671     iterations=    29 aa     -2.37068        0.924104        -1.02920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43960115     iterations=    17 aa     -1.23967        0.973706        -2.55613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22272578     iterations=     6 aa    -0.248060        0.347193        -1.34649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22610938     iterations=     6 aa      1.11635        -1.50234        0.992759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08525082     iterations=    14 aa    -0.336362E-01    0.246999       -0.221683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82082638     iterations=     9 aa      1.57058       -0.529666        -1.79327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28206093     iterations=     9 aa    -0.479541        0.806933       -0.582346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43960115     iterations=    13 aa     0.783388        -1.22341         2.28757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22526017     iterations=    10 aa     -1.44220       -0.645967        0.426574    
guidesymopt> BEST orientation guidesym value     -20.67482671     for aa     -2.370682883        0.9241043091        -1.029198561     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3068298     RMS=    0.4949292127E-02
guidesymcheck> mean and sd:         0.4522189221        0.3087757720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4147433245        1.4147433245       -3.4244027064
guidesymcheck> mean and sd:         0.4930173707        0.3872755728 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.7048737074        2.4698733134       -3.2872312382
      64        1.8518208639        2.7538960722       -3.5804474045
guidesymcheck> suggest replacing atom       64 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18903 E=     -119.9933626965 steps=  132 RMS= 0.62626E-02                               t=     1158.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18904 E=     -119.8521716749 steps=   46 RMS= 0.72036E-02                               t=     1158.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18905 E=    -118.088372188185     steps=   95 RMS= 0.61658E-02 Markov E=    -120.306829766954     t=     1158.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18906 E=    -119.978684218432     steps=   66 RMS= 0.74794E-02 Markov E=    -120.306829766954     t=     1158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18907 E=    -119.776971103442     steps=   96 RMS= 0.72390E-02 Markov E=    -120.306829766954     t=     1158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18908 E=    -119.483815529341     steps=  103 RMS= 0.57159E-02 Markov E=    -120.306829766954     t=     1158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18909 E=    -119.308103246828     steps=  114 RMS= 0.65139E-02 Markov E=    -120.306829766954     t=     1158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18910 E=    -120.181664256387     steps=   77 RMS= 0.69632E-02 Markov E=    -120.306829766954     t=     1158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18911 E=    -118.912466286629     steps=  145 RMS= 0.57618E-02 Markov E=    -120.306829766954     t=     1158.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18912 E=    -119.763172501221     steps=  173 RMS= 0.64451E-02 Markov E=    -120.306829766954     t=     1158.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18913 E=    -119.527069009529     steps=  120 RMS= 0.74235E-02 Markov E=    -120.306829766954     t=     1158.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18914 E=    -119.314101783676     steps=  110 RMS= 0.76332E-02 Markov E=    -120.306829766954     t=     1158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18915 E=    -119.147126512643     steps=  123 RMS= 0.43140E-02 Markov E=    -120.306829766954     t=     1158.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18916 E=    -119.669594992386     steps=   70 RMS= 0.62410E-02 Markov E=    -120.306829766954     t=     1158.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18917 E=    -119.244852876180     steps=   95 RMS= 0.76532E-02 Markov E=    -120.306829766954     t=     1158.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18918 E=    -120.214387791439     steps=  138 RMS= 0.70477E-02 Markov E=    -120.306829766954     t=     1158.8
guidesymopt> initial guidesym value for identity orientation=    -20.12498090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45119658    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58548260     iterations=     8 aa    -0.101883E-01    -1.19987       -0.665765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37566992     iterations=     8 aa     0.811546        -1.48978       -0.536184    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58548260     iterations=    16 aa     -1.15358         1.61161        0.328301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37566992     iterations=    12 aa     -1.62874       -0.585716         1.66591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40088972     iterations=    25 aa     -1.57288       -0.200788        0.446544E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37566992     iterations=    16 aa      1.02274         1.67162        -2.13050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90588679     iterations=    14 aa    -0.415701        0.486071         1.36931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41062733     iterations=     8 aa      2.16201         2.16227       -0.265491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13725110     iterations=     8 aa    -0.384397       -0.605460        -1.31079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36546954     iterations=     8 aa    -0.559017         1.28625        0.361894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53567114     iterations=    11 aa      1.76992        -1.55459        0.288938E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19755377     iterations=    10 aa    -0.713106        -1.29443         1.17799    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91096068     iterations=    10 aa     0.318800         2.35200        -1.09925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76882635     iterations=     8 aa     -2.37307        0.541047        -1.00264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66019312     iterations=     9 aa     -1.17233        0.818261        -2.64667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22734784     iterations=    16 aa     -1.36962        -2.53740       -0.223884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76882635     iterations=     7 aa    -0.234208         1.07634         1.90164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76882635     iterations=    12 aa     0.136885        -2.39026        0.921226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49535168     iterations=    13 aa    -0.766606        -1.94422         1.81173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45119658     iterations=     8 aa     -1.09401       -0.800269       -0.278717    
guidesymopt> BEST orientation guidesym value     -20.91096068     for aa     0.3188003520         2.351997520        -1.099252318     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2143878     RMS=    0.7047681012E-02
guidesymcheck> mean and sd:         0.4807710415        0.4558328066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        3.0315580665        3.0315580665       -3.2229962706
guidesymcheck> mean and sd:         0.4706660131        0.3662172277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7190135300        2.7380702649       -3.6622224749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18919 E=    -119.540605869844     steps=   74 RMS= 0.48520E-02 Markov E=    -120.214387791439     t=     1158.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18920 E=    -119.437632141552     steps=  105 RMS= 0.71445E-02 Markov E=    -120.214387791439     t=     1159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18921 E=    -118.688177053368     steps=  140 RMS= 0.70525E-02 Markov E=    -120.214387791439     t=     1159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18922 E=    -119.897980076874     steps=   97 RMS= 0.64260E-02 Markov E=    -120.214387791439     t=     1159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18923 E=    -119.355860786793     steps=   65 RMS= 0.60364E-02 Markov E=    -120.214387791439     t=     1159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18924 E=    -119.343348678466     steps=  107 RMS= 0.66439E-02 Markov E=    -120.214387791439     t=     1159.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18925 E=    -120.246151358499     steps=   79 RMS= 0.68159E-02 Markov E=    -120.214387791439     t=     1159.2
guidesymopt> initial guidesym value for identity orientation=    -19.97463304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95761042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43536500     iterations=    15 aa    -0.273086        0.341431        -2.94510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50349914     iterations=     8 aa    -0.438497        -2.55252       -0.966815    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95761042     iterations=    16 aa      1.58777         2.10390        -1.30047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18709946     iterations=    12 aa     0.833773       -0.146036       -0.237651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39777871     iterations=    11 aa      1.55503       -0.640631         1.52980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16896205     iterations=     9 aa    -0.446744        0.571093         2.45006    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47316094     iterations=     9 aa    -0.415856E-01     2.94052       -0.133932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34947707     iterations=    21 aa     0.332875E-02    -2.26799        -2.26407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50349914     iterations=    20 aa    -0.874032       -0.475715E-01     1.36341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18709946     iterations=     9 aa     0.469333       -0.891493        -1.93355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63045050     iterations=    14 aa    -0.921513        0.988115         2.77772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73249521     iterations=    12 aa     -1.82967       -0.420999        -2.71435    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95761042     iterations=     8 aa    -0.285594         2.26083       -0.625429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39777871     iterations=    18 aa     -1.49448        -1.00902        -1.84859    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22783743     iterations=    12 aa    -0.702361         1.37407        0.741782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34947707     iterations=     6 aa     -1.57064        0.416064E-01   -0.114001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50349914     iterations=    16 aa      2.06671        -1.10636        0.176614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73249521     iterations=    13 aa     0.199289E-02    -1.22467       -0.561219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63045050     iterations=    26 aa    -0.314360         1.04882         1.98841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50349914     iterations=     8 aa     0.552244        -2.37187       -0.645080    
guidesymopt> BEST orientation guidesym value     -20.95761042     for aa    -0.2855943354         2.260826451       -0.6254293855     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2461514     RMS=    0.6815878113E-02
guidesymcheck> mean and sd:         0.4816120661        0.4125474465 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9579199122        1.9579199122       -3.4423414976
      13        1.9763099461        1.9763099461       -3.3866265709
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18926 E=     -119.9766615589 steps=  116 RMS= 0.56416E-02                               t=     1159.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18927 E=     -119.2686022504 steps=   96 RMS= 0.75432E-02                               t=     1159.4
guidesymcheck> mean and sd:         0.4711198286        0.3621856308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8787107550        2.2581019913       -3.5924895716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18928 E=    -119.567007348259     steps=   93 RMS= 0.73736E-02 Markov E=    -120.246151358499     t=     1159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18929 E=    -119.250301939544     steps=  108 RMS= 0.69318E-02 Markov E=    -120.246151358499     t=     1159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18930 E=    -119.082353859387     steps=   90 RMS= 0.63148E-02 Markov E=    -120.246151358499     t=     1159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18931 E=    -119.780090165638     steps=  104 RMS= 0.69426E-02 Markov E=    -120.246151358499     t=     1159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18932 E=    -119.325283055700     steps=   69 RMS= 0.60200E-02 Markov E=    -120.246151358499     t=     1159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18933 E=    -119.339873597960     steps=  212 RMS= 0.56588E-02 Markov E=    -120.246151358499     t=     1159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18934 E=    -118.861884238518     steps=  102 RMS= 0.78036E-02 Markov E=    -120.246151358499     t=     1159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18935 E=    -120.138058078296     steps=   73 RMS= 0.54969E-02 Markov E=    -120.246151358499     t=     1159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18936 E=    -119.126339127879     steps=  160 RMS= 0.77458E-02 Markov E=    -120.246151358499     t=     1160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18937 E=    -120.149908670872     steps=   99 RMS= 0.54651E-02 Markov E=    -120.246151358499     t=     1160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18938 E=    -119.757865182283     steps=  112 RMS= 0.63415E-02 Markov E=    -120.246151358499     t=     1160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18939 E=    -120.011334229777     steps=  158 RMS= 0.75387E-02 Markov E=    -120.246151358499     t=     1160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18940 E=    -120.246651371420     steps=   61 RMS= 0.51535E-02 Markov E=    -120.246151358499     t=     1160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18941 E=    -119.881966727155     steps=  100 RMS= 0.71306E-02 Markov E=    -120.246651371420     t=     1160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18942 E=    -119.390180608472     steps=  107 RMS= 0.75671E-02 Markov E=    -120.246651371420     t=     1160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18943 E=    -119.489238608306     steps=  141 RMS= 0.74063E-02 Markov E=    -120.246651371420     t=     1160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18944 E=    -119.931767428657     steps=   64 RMS= 0.69968E-02 Markov E=    -120.246651371420     t=     1160.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18945 E=    -118.854341364313     steps=   74 RMS= 0.75185E-02 Markov E=    -120.246651371420     t=     1160.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18946 E=    -119.771262058132     steps=   78 RMS= 0.76059E-02 Markov E=    -120.246651371420     t=     1160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18947 E=    -120.280494731170     steps=   78 RMS= 0.77740E-02 Markov E=    -120.246651371420     t=     1160.6
guidesymopt> initial guidesym value for identity orientation=    -19.93761536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24923663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93187943     iterations=    11 aa    -0.906413         2.06812       -0.354484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35454298     iterations=    12 aa     0.285830         2.24250         1.72428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93187943     iterations=    12 aa     0.117826         2.37301       -0.823439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57226238     iterations=    18 aa    -0.929865        -1.10642        -1.70866    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93187943     iterations=    12 aa     0.164855       -0.940705        -1.05233    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93187943     iterations=    14 aa     0.775960       -0.490022        0.496005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68269884     iterations=     8 aa     0.952454        0.770032E-01    -1.32813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03964736     iterations=    12 aa      1.19462        -1.24078        -2.01121    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93187943     iterations=     7 aa     -2.32831        -1.25993         1.25260    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93187943     iterations=    17 aa     0.746521       -0.527562        0.399513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57727184     iterations=    10 aa     -1.20922        0.317196E-01     1.15916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29415618     iterations=     7 aa    -0.503397         2.96421        0.423592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50032824     iterations=    14 aa     0.103034        -2.43325       -0.819831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09821419     iterations=    10 aa     0.705015        0.588882         1.37385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09821419     iterations=    15 aa     -2.29623       -0.161364        0.111503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35454298     iterations=     8 aa      1.54263        -1.19592        -1.07399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03964736     iterations=    11 aa     0.832812         1.14334        0.826825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68269884     iterations=    14 aa     -1.88120        -1.27010       -0.213395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05083417     iterations=     8 aa     0.337489         1.82935        -1.46453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35454298     iterations=     6 aa    -0.384242         1.81616        -2.35226    
guidesymopt> BEST orientation guidesym value     -20.93187943     for aa     -2.328306577        -1.259928800         1.252598381     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2804947     RMS=    0.7774003631E-02
guidesymcheck> mean and sd:         0.4572438089        0.4094812520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4497020667        2.4497020667       -3.5963326231
guidesymcheck> mean and sd:         0.4411869206        0.3749263482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7708036994        2.2015274751       -3.6715252719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18948 E=    -120.250933649365     steps=  123 RMS= 0.58989E-02 Markov E=    -120.280494731170     t=     1160.7
guidesymopt> initial guidesym value for identity orientation=    -19.95937776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62604490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96385939     iterations=     8 aa     0.392145         1.46029        0.845015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48995898     iterations=    24 aa    -0.541004         1.23150        0.671266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41556722     iterations=     7 aa    -0.669154E-02   -0.330864         2.04355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14685112     iterations=    15 aa     -1.27611         1.82644        -1.85487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14685112     iterations=    11 aa      1.45653       -0.309496        -1.03665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17956236     iterations=    11 aa     -1.81649        -1.12134        0.347512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17956236     iterations=     8 aa     0.717266E-01     1.32175         2.23350    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08355140     iterations=     8 aa     0.296940       -0.912985        -1.01333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59906776     iterations=    10 aa      1.38432        -2.27235         1.21331    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78767158     iterations=     9 aa     -1.16595       -0.969330         2.37034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59906776     iterations=    10 aa     -2.34635         1.20941        -1.19233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48995898     iterations=    18 aa     -1.08730        0.965994         1.38535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48995898     iterations=    16 aa     -1.15973        -1.54282       -0.916998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13775373     iterations=     9 aa     -1.58435        0.254650        -1.35760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60793007     iterations=    13 aa     -1.03574       -0.424147         1.81033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48995898     iterations=    20 aa      2.32369       -0.324049         1.78847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54874931     iterations=    13 aa     -1.27956        -1.02057        0.932274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78767158     iterations=     9 aa     0.607665         1.34212        -2.26928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62604490     iterations=     9 aa    -0.720319       -0.602345       -0.367962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48995898     iterations=    20 aa      2.44840       -0.527783E-01     1.88859    
guidesymopt> BEST orientation guidesym value     -21.08355140     for aa     0.2969402216       -0.9129851314        -1.013333187     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2509336     RMS=    0.5898927928E-02
guidesymcheck> mean and sd:         0.4178151544        0.3291867203 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4262271128        0.3897080193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2786358024        3.4100384982       -3.5733152336
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18949 E=    -119.364122158743     steps=  114 RMS= 0.47155E-02 Markov E=    -120.250933649365     t=     1160.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18950 E=    -119.411447879813     steps=  111 RMS= 0.75994E-02 Markov E=    -120.250933649365     t=     1160.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18951 E=    -119.593551431730     steps=  142 RMS= 0.56107E-02 Markov E=    -120.250933649365     t=     1161.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18952 E=    -119.934901045511     steps=   71 RMS= 0.77058E-02 Markov E=    -120.250933649365     t=     1161.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18953 E=    -120.469180030172     steps=  111 RMS= 0.63112E-02 Markov E=    -120.250933649365     t=     1161.1
guidesymopt> initial guidesym value for identity orientation=    -19.98400942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72770004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04849129     iterations=    18 aa     0.671707         1.59910       -0.213942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41646743     iterations=    10 aa    -0.570636       -0.695641        -2.84000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03279165     iterations=    11 aa      1.22074       -0.794661         1.78537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59036704     iterations=     9 aa    -0.426964E-01    0.954348         1.53824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59036704     iterations=    12 aa     0.833666        0.294379       -0.844972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31871105     iterations=    15 aa     -1.51321        0.532347       -0.644104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31871105     iterations=    11 aa     -1.52489        0.478434       -0.591005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95694580     iterations=    11 aa     -1.82289       -0.421755         1.64351    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72770004     iterations=    14 aa     0.405565       -0.865882       -0.668454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59036704     iterations=    12 aa    -0.683229        0.969253         2.55924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53119944     iterations=     9 aa     0.608123        -2.24096       -0.570502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37883139     iterations=    14 aa      1.49761        -1.14532         2.84835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34614632     iterations=    10 aa     0.996075        0.668909E-01   -0.534858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55302826     iterations=    12 aa     -1.24851       -0.670906         2.01096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59036704     iterations=     6 aa     -2.05179        -1.05570       -0.326456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53119944     iterations=    15 aa     -2.09079        -1.97942        -1.36362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21337626     iterations=    10 aa     -1.03607         2.49358        0.799923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72129728     iterations=    20 aa     -1.04325         1.90489       -0.424433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33980963     iterations=     9 aa    -0.102114       -0.252567         1.28998    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67641079     iterations=     8 aa    -0.735645        -1.57484       -0.915601    
guidesymopt> BEST orientation guidesym value     -20.72770004     for aa     0.4055651062       -0.8658821068       -0.6684537002     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4691800     RMS=    0.6311239347E-02
guidesymcheck> mean and sd:         0.4336187656        0.2826243582 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4636790962        0.3993755542 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.6846364008        1.8598583074       -3.6064606357
      13        2.3326214658        2.7562004208       -3.8613573790
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18954 E=     -119.5177714980 steps=   96 RMS= 0.67080E-02                               t=     1161.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18955 E=     -119.7115632148 steps=  104 RMS= 0.75201E-02                               t=     1161.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18956 E=    -119.585571301946     steps=  113 RMS= 0.69340E-02 Markov E=    -120.469180030172     t=     1161.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18957 E=    -119.824919515260     steps=   70 RMS= 0.67402E-02 Markov E=    -120.469180030172     t=     1161.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18958 E=    -119.729260692403     steps=   90 RMS= 0.41000E-02 Markov E=    -120.469180030172     t=     1161.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18959 E=    -119.997340610868     steps=   83 RMS= 0.75024E-02 Markov E=    -120.469180030172     t=     1161.4
guidesymopt> initial guidesym value for identity orientation=    -19.83075616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42817131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38259371     iterations=    16 aa     0.129588         1.50003       -0.353497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02316104     iterations=    11 aa     0.965974         1.60578        0.322950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87226201     iterations=    12 aa    -0.171371       -0.118587        -1.89060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02316104     iterations=    15 aa     -1.05850       -0.732155       -0.327359    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56290941     iterations=    10 aa     0.570275       -0.748213       -0.160772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38259371     iterations=    20 aa    -0.889686E-01     1.49401       -0.119064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53210307     iterations=     9 aa      1.72526         1.39117       -0.221320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00013022     iterations=    10 aa    -0.308482         1.57230       -0.541842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92955748     iterations=    13 aa     -1.63647       -0.729890        0.246355    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56290941     iterations=    13 aa      1.04712        0.978769         2.82267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53210307     iterations=    10 aa     -1.12484        0.524901        -2.38086    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56290941     iterations=    13 aa     -1.31260         1.77075       -0.112002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53210307     iterations=    10 aa      1.31383         1.77465        0.618694E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56290941     iterations=    18 aa    -0.261820        -1.06451        -1.79221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28874299     iterations=     9 aa     -2.53747        0.165869       -0.523297    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56290941     iterations=    20 aa      2.72732         1.35587        -1.48762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92955748     iterations=    10 aa     -1.08489         1.93868        -1.72876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03314498     iterations=    11 aa    -0.494190         1.99179        -1.22425    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.56290941     iterations=    13 aa      1.10881        0.424028         2.17736    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12339870     iterations=    12 aa    -0.142193         2.16611         2.25374    
guidesymopt> BEST orientation guidesym value     -20.56290941     for aa    -0.2618202467        -1.064505800        -1.792210088     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9973406     RMS=    0.7502366197E-02
guidesymcheck> mean and sd:         0.4544772482        0.3474249836 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7918452844        1.7918452844       -3.2161620975
guidesymcheck> mean and sd:         0.4711737036        0.3637525707 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7097385975        1.7706138366       -3.6945361883
      13        1.7362102414        1.7991065646       -3.6756289178
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18960 E=     -119.0894095275 steps=   87 RMS= 0.71955E-02                               t=     1161.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18961 E=     -118.8655065176 steps=   68 RMS= 0.50892E-02                               t=     1161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18962 E=    -119.135009979813     steps=   91 RMS= 0.60865E-02 Markov E=    -119.997340610868     t=     1161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18963 E=    -118.942669314958     steps=  119 RMS= 0.69791E-02 Markov E=    -119.997340610868     t=     1161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18964 E=    -120.281288795414     steps=  122 RMS= 0.62559E-02 Markov E=    -119.997340610868     t=     1161.7
guidesymopt> initial guidesym value for identity orientation=    -19.97247745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40773624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33278997     iterations=    12 aa      2.45806         1.61286        0.307465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37357072     iterations=    23 aa     0.319841         1.95801         2.01389    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72679016     iterations=     8 aa    -0.893727       -0.411258       -0.670523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14538096     iterations=    16 aa     -1.83026        -1.88956        0.852455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53814198     iterations=     7 aa      1.92183       -0.681834        0.255700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90332345     iterations=     8 aa      1.33108       -0.668335        0.417219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37357072     iterations=    15 aa     0.235587         2.00604         2.06876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53814198     iterations=     8 aa     -1.10291       -0.861441         2.10517    
guidesymmin> guidesym and RMS force=      -20.6297811200        0.3367704893 after     50 LBFGS steps
                aa vector UNconverged      -1.887671533         1.201052072        0.3210616545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62978112     iterations=    50 aa     -1.88767         1.20105        0.321062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53814198     iterations=    21 aa      1.61683        -1.23132       -0.134500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26072023     iterations=    12 aa     -1.12189        -1.67410       -0.281879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08129709     iterations=     7 aa      1.57285        -2.19552        0.325721    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32081696     iterations=    11 aa     0.852357         1.42685        -1.07441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36952932     iterations=    13 aa      1.86318        0.566519        -1.89819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53814198     iterations=    15 aa      2.04217        0.989165         1.18269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53021298     iterations=     7 aa      1.07471         1.03698        -2.88864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63192599     iterations=    26 aa     0.954073       -0.212866         1.18133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40773624     iterations=     8 aa     -2.37918         1.00624        -1.35278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63192599     iterations=    17 aa     0.704285         2.35455        -1.02208    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37357072     iterations=     7 aa     0.267852        -2.09312        -2.18907    
guidesymopt> BEST orientation guidesym value     -20.72679016     for aa    -0.8937271607       -0.4112584050       -0.6705234930     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2812888     RMS=    0.6255936560E-02
guidesymcheck> mean and sd:         0.4556093444        0.3447133437 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7709367261        1.7709367261       -3.6025550750
guidesymcheck> mean and sd:         0.4480007823        0.3319374431 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5527495772        2.4429785712       -3.5403459284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18965 E=    -119.894033214869     steps=   64 RMS= 0.74335E-02 Markov E=    -120.281288795414     t=     1161.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18966 E=    -120.183087042466     steps=   82 RMS= 0.79428E-02 Markov E=    -120.281288795414     t=     1161.8
guidesymopt> initial guidesym value for identity orientation=    -20.21714057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56191956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34144774     iterations=     9 aa     0.459939         1.85300       -0.709000    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73688142     iterations=    16 aa     -1.33396         2.71955        -1.26030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42482003     iterations=    17 aa    -0.665767       -0.273114       -0.570783E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61665105     iterations=    12 aa     0.588758        -2.20001       -0.595310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43663506     iterations=     8 aa    -0.551802        -1.98354         1.44270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48457049     iterations=    11 aa     -1.32811        -1.07285        -1.34281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34144774     iterations=     9 aa      1.52780       -0.297162         1.84395    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43663506     iterations=     7 aa     0.794205        -1.59624        -2.16219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61665105     iterations=    13 aa     0.170268         1.06916        -1.77150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56550614     iterations=    10 aa      1.20355        -1.78532       -0.482568    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77782125     iterations=     7 aa     0.855861       -0.438689        0.766249    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77782125     iterations=    12 aa     -2.34488        0.200060        0.855945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13909558     iterations=     8 aa      1.47380        0.206700         1.80717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58425590     iterations=    11 aa     -2.73067       -0.658746E-01    0.950213    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09295041     iterations=    16 aa    -0.924348       -0.306748       -0.849940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56640367     iterations=     9 aa     0.746126        0.784867       -0.215196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77782125     iterations=    20 aa     0.697615       -0.629400        0.285362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42404012     iterations=     8 aa     -1.25496        0.602432       -0.652508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27773610     iterations=    11 aa    -0.451795E-01   -0.614339         1.08301    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09295041     iterations=    17 aa      2.34055       -0.645651E-02   -0.841259    
guidesymopt> BEST orientation guidesym value     -21.09295041     for aa      2.340545416       -0.6456512736E-02   -0.8412586251     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1830870     RMS=    0.7942808691E-02
guidesymcheck> mean and sd:         0.4189217066        0.3186079719 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4267631810        0.3426180870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6971811581        2.8521449516       -3.5529784539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18967 E=    -119.150819314950     steps=  114 RMS= 0.77981E-02 Markov E=    -120.183087042466     t=     1161.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18968 E=    -120.025055294618     steps=  110 RMS= 0.75516E-02 Markov E=    -120.183087042466     t=     1162.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18969 E=    -119.732485522567     steps=   90 RMS= 0.65098E-02 Markov E=    -120.183087042466     t=     1162.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18970 E=    -119.902895594809     steps=   73 RMS= 0.64185E-02 Markov E=    -120.183087042466     t=     1162.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18971 E=    -119.887182023443     steps=   90 RMS= 0.41054E-02 Markov E=    -120.183087042466     t=     1162.2
guidesymopt> initial guidesym value for identity orientation=    -20.31797801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56054328    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83266877     iterations=    13 aa      1.62007         2.10922        -1.37866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62162932     iterations=     9 aa    -0.224842         2.47527         2.15881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24355565     iterations=     8 aa      1.14920       -0.562036       -0.168991    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83266877     iterations=    10 aa     -1.08710       -0.995543        -2.80807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18145989     iterations=     8 aa      1.47021         1.46733         2.36883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36956464     iterations=    15 aa     0.973875        -1.02846        0.717038    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83266877     iterations=    16 aa      1.12934        0.523179         2.24757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36956464     iterations=     8 aa     -1.49744       -0.975451        -2.10037    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83266877     iterations=    16 aa    -0.529731         2.17268       -0.582390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36956464     iterations=    11 aa    -0.723111         1.60970        0.137456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38639903     iterations=     8 aa      2.94292       -0.680714       -0.265398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36956464     iterations=    16 aa     0.953142        -1.04350        0.687358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57409083     iterations=    13 aa     0.400426E-02     1.40546        -1.72786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11917796     iterations=    10 aa     -1.34597        -1.12464       -0.511351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83266877     iterations=    16 aa     -2.23588        0.386881        0.712328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24355565     iterations=     9 aa    -0.486846        -1.73084        -2.41311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67045563     iterations=    14 aa     -2.22706       -0.232113        -1.00584    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83266877     iterations=    13 aa     0.970792       -0.280489        0.975268    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62162932     iterations=    14 aa     -1.04888        -1.21841         1.42185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37863313     iterations=    13 aa      1.96003        0.531445        -1.89330    
guidesymopt> BEST orientation guidesym value     -20.83266877     for aa      1.129337083        0.5231791957         2.247574329     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8871820     RMS=    0.4105419049E-02
guidesymcheck> mean and sd:         0.4833053130        0.3615803020 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4827127906        0.3682494495 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2064654825        3.2295288257       -3.8673810000
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18972 E=    -119.209835713471     steps=  116 RMS= 0.78993E-02 Markov E=    -119.887182023443     t=     1162.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18973 E=    -119.026509987733     steps=   94 RMS= 0.61571E-02 Markov E=    -119.887182023443     t=     1162.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18974 E=    -119.665523743077     steps=   99 RMS= 0.78983E-02 Markov E=    -119.887182023443     t=     1162.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18975 E=    -119.913809922347     steps=   81 RMS= 0.52577E-02 Markov E=    -119.887182023443     t=     1162.4
guidesymopt> initial guidesym value for identity orientation=    -20.32502167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52850644    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85519894     iterations=     9 aa      1.02250         1.15103         2.86609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41247305     iterations=    10 aa    -0.852169         2.25309        -1.81606    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88859066     iterations=    12 aa     0.489895        -2.53566         1.03234    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88859066     iterations=    14 aa      1.32113        -2.42861         1.21744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13474746     iterations=    11 aa     -1.12500       -0.113594       -0.109977    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01598365     iterations=    14 aa      2.33846       -0.724067        -1.13347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61329749     iterations=     8 aa    -0.197903         1.21638        -1.09775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61329749     iterations=    10 aa      1.68700        -1.05903        0.291213    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57282727     iterations=     8 aa    -0.164843         1.94066        -2.25366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41247305     iterations=     9 aa     0.912054        -1.35758        -2.03892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12971111     iterations=     9 aa     -1.12732        0.506277        -1.25622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25130333     iterations=    15 aa    -0.526328        -1.73695        -2.43611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57282727     iterations=    12 aa     -1.03888        -1.20079         1.42469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85519894     iterations=    10 aa     -2.33360       -0.271852        0.991097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88859066     iterations=     8 aa     0.602925        0.584659        0.231340    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01598365     iterations=    10 aa     -1.88305         2.01684         1.44972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60936727     iterations=    18 aa     0.212455         1.10104        -1.82752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29745418     iterations=    15 aa     0.237771         1.77603         1.33162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38823525     iterations=    14 aa     -2.23124        -1.10748        0.788024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19617802     iterations=    11 aa     -2.25289       -0.192125        -1.79633    
guidesymopt> BEST orientation guidesym value     -21.01598365     for aa     -1.883048019         2.016843930         1.449716139     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9138099     RMS=    0.5257736781E-02
guidesymcheck> mean and sd:         0.4067970054        0.2808420735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4293546860        1.4293546860       -3.5428160703
guidesymcheck> mean and sd:         0.4355392007        0.3692918198 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.5491106235        2.4822007098       -3.4504807896
      28        2.0168272365        2.0836848307       -3.6114930504
guidesymcheck> suggest replacing atom       28 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18976 E=     -118.2334823957 steps=   76 RMS= 0.71454E-02                               t=     1162.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18977 E=     -119.3503537914 steps=   84 RMS= 0.74762E-02                               t=     1162.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18978 E=    -118.851666542800     steps=   81 RMS= 0.70613E-02 Markov E=    -119.913809922347     t=     1162.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18979 E=    -119.913033994661     steps=   75 RMS= 0.73117E-02 Markov E=    -119.913809922347     t=     1162.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18980 E=    -118.650653055359     steps=  117 RMS= 0.71657E-02 Markov E=    -119.913033994661     t=     1162.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18981 E=    -118.488307730375     steps=  126 RMS= 0.62780E-02 Markov E=    -119.913033994661     t=     1162.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18982 E=    -119.904224458357     steps=   80 RMS= 0.55029E-02 Markov E=    -119.913033994661     t=     1162.8
guidesymopt> initial guidesym value for identity orientation=    -20.37391636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94593232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11719054     iterations=    17 aa      2.41285       -0.599009         1.22433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74883538     iterations=    15 aa     0.844553E-01     1.18805         1.25696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94593232     iterations=     8 aa    -0.771123        -2.25458        0.582766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27892314     iterations=     9 aa     -1.84229        0.640376       -0.734110    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11621989     iterations=    19 aa    -0.118151        -1.01254         1.23330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52668689     iterations=     7 aa      1.54782       -0.425405         1.69240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97514890     iterations=    14 aa     0.781690         2.33078        -1.17492    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11621989     iterations=    13 aa    -0.704832       -0.636517       -0.909840E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94593232     iterations=    21 aa     -2.40898        0.602958E-01   -0.671857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23508203     iterations=     9 aa    -0.927678        -1.64347         1.02715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51487291     iterations=     9 aa     0.937081         1.50283        -2.60286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27436176     iterations=    13 aa     -1.41181         1.38327        -1.94926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94593232     iterations=    10 aa     0.757404        0.362218       -0.395244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52668689     iterations=     7 aa      1.98224         1.04355        -1.78593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97514890     iterations=     8 aa    -0.446537        -1.13395        -2.10465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97514890     iterations=    13 aa    -0.281330        -1.12723        -1.87750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24659344     iterations=     9 aa     0.577042         2.36477        -1.76166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94593232     iterations=    14 aa      1.47545        -2.37990         1.23357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94593232     iterations=    11 aa     0.247844E-01    0.947432         1.66129    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11621989     iterations=    21 aa    -0.503852E-01     2.34226        0.870737    
guidesymopt> BEST orientation guidesym value     -21.11621989     for aa    -0.5038518257E-01     2.342261368        0.8707374707     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9042245     RMS=    0.5502851668E-02
guidesymcheck> mean and sd:         0.4132926752        0.3472130185 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5754168009        1.5754168009       -3.5348858255
      54        1.8390707276        1.8390707276       -3.4788302860
guidesymcheck> suggest replacing atom       54 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18983 E=     -119.4480818730 steps=  106 RMS= 0.78234E-02                               t=     1162.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18984 E=     -118.8458817851 steps=  113 RMS= 0.69236E-02                               t=     1163.0
guidesymcheck> mean and sd:         0.4184749243        0.3360825267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4878637279        1.5283319301       -3.3339106662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18985 E=    -118.625188117046     steps=  154 RMS= 0.70853E-02 Markov E=    -119.904224458357     t=     1163.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18986 E=    -119.255283131643     steps=   81 RMS= 0.79782E-02 Markov E=    -119.904224458357     t=     1163.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18987 E=    -120.617341748809     steps=  185 RMS= 0.53397E-02 Markov E=    -119.904224458357     t=     1163.2
guidesymopt> initial guidesym value for identity orientation=    -19.89160342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39207890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98885557     iterations=    10 aa     0.824457         1.25123       -0.663456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25368761     iterations=    12 aa     0.274287        0.706567       -0.559371E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49259174     iterations=    10 aa     -1.20848       -0.693030         2.26965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11673388     iterations=    11 aa     -1.39966         1.36393        -1.10573    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49259174     iterations=     9 aa      2.25522        0.527393         1.15085    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49259174     iterations=    16 aa     -1.16222        0.298588E-01     1.33669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98885557     iterations=     8 aa     -1.80122       -0.697528        -1.48495    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63211474     iterations=    17 aa    -0.532928         1.92392       -0.536079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22679509     iterations=    12 aa     -1.34515       -0.946200        -1.93955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27909672     iterations=    10 aa      1.75867       -0.777413E-01    0.176805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49259174     iterations=    12 aa      2.14540       -0.308771        0.751904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57641436     iterations=     9 aa     0.857704        0.419139         2.09273    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71396539     iterations=    18 aa    -0.312053       -0.849956        0.588978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57641436     iterations=     7 aa     0.481966E-01   -0.874669        -1.61693    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71396539     iterations=    19 aa      1.86292         1.29642       -0.315210    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71396539     iterations=    10 aa     0.567564         2.21756        0.443112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39207890     iterations=     9 aa     -1.44066       -0.505432         1.78972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26600881     iterations=     7 aa    -0.995463E-01    0.143451        0.219012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49259174     iterations=    10 aa     0.928716        -1.88601       -0.415896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15820812     iterations=    10 aa     0.517507       -0.307084        -1.58488    
guidesymopt> BEST orientation guidesym value     -20.71396539     for aa    -0.3120527560       -0.8499559424        0.5889776097     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6173417     RMS=    0.5339691662E-02
guidesymcheck> mean and sd:         0.4537915469        0.3526045451 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5412010675        1.5412010675       -3.3029214835
      28        1.7657198813        1.7657198813       -3.3391078796
guidesymcheck> suggest replacing atom       28 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18988 E=     -119.6839827473 steps=   66 RMS= 0.70131E-02                               t=     1163.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18989 E=     -120.6164038933 steps=   50 RMS= 0.60528E-02                               t=     1163.4
guidesymcheck> mean and sd:         0.4723478857        0.3651664910 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8281629796        2.6494103706       -3.4583299054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18990 E=    -120.616970997070     steps=   51 RMS= 0.56921E-02 Markov E=    -120.617341748809     t=     1163.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18991 E=    -120.188050283309     steps=  141 RMS= 0.43402E-02 Markov E=    -120.616970997070     t=     1163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18992 E=    -120.814507911862     steps=  122 RMS= 0.76052E-02 Markov E=    -120.616970997070     t=     1163.5
guidesymopt> initial guidesym value for identity orientation=    -20.13609688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32768962    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39046620     iterations=     7 aa      1.03621        0.717857         2.11183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30109176     iterations=    16 aa     0.733189E-01     2.01654       -0.563382    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52068885     iterations=    15 aa     -1.79180        -1.40120       -0.227869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30974424     iterations=    10 aa     0.342330         1.42036        -1.78969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19563181     iterations=    11 aa    -0.333625        0.247097        -2.57275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22943870     iterations=     9 aa     0.776730        0.362184         1.52219    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74269098     iterations=    10 aa     0.898602         2.22607        0.261817    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74269098     iterations=    15 aa    -0.269676       -0.719507        0.576068    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74269098     iterations=    12 aa    -0.711490       -0.331639       -0.899404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62145050     iterations=    13 aa     0.756174         2.18939         1.79876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27233885     iterations=     8 aa      1.24135        -1.44636         1.82120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62145050     iterations=     8 aa    -0.441616         1.55327        -1.85424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46498071     iterations=     9 aa     0.475787        -1.98208        -1.80595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30974424     iterations=     9 aa      2.06423        0.137166         1.07363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32768962     iterations=     8 aa      1.83446        -2.38181       -0.114129    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74269098     iterations=    11 aa    -0.260900         2.49499        0.691467    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55467659     iterations=    16 aa     -1.27359        -1.48124       -0.306756    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74269098     iterations=    12 aa     0.248328         2.43785        0.517669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30974424     iterations=    10 aa     0.929051         1.39476        -2.32986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62145050     iterations=    17 aa     -1.34049       -0.175663E-01    0.298598    
guidesymopt> BEST orientation guidesym value     -20.74269098     for aa     0.2483284646         2.437850752        0.5176691017     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8145079     RMS=    0.7605164215E-02
guidesymcheck> mean and sd:         0.4741479299        0.4025417101 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4606985455        0.3878656113 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.6953175132        1.8089551619       -3.8171091216
      55        1.9592306849        2.3394744048       -3.6170787247
guidesymcheck> suggest replacing atom       55 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18993 E=     -120.2236106137 steps=   90 RMS= 0.74074E-02                               t=     1163.6
guidesymcheck> suggest replacing atom        4 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18994 E=     -120.7843464495 steps=   97 RMS= 0.78570E-02                               t=     1163.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18995 E=    -120.663400974134     steps=   69 RMS= 0.76077E-02 Markov E=    -120.814507911862     t=     1163.7
guidesymopt> initial guidesym value for identity orientation=    -19.71064072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71573873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45520436     iterations=     9 aa    -0.201218        -2.15850        0.689384    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58341604     iterations=     6 aa     -1.20192        -1.96259        0.263495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10975936     iterations=     9 aa     0.803724       -0.362115E-01    0.580933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45673209     iterations=     6 aa    -0.919333        0.424396        -2.46967    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44031710     iterations=    18 aa      2.31494       -0.243882       -0.928932    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16047849     iterations=    16 aa     -1.71169         1.34018        -2.49293    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40595669     iterations=    12 aa    -0.906723         2.04314       -0.598301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58341604     iterations=     8 aa     -2.00988        -1.12191       -0.267269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16047849     iterations=     9 aa      1.88722        0.235514        -1.28343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45673209     iterations=    25 aa    -0.449103       -0.607884        0.965157E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04815036     iterations=    12 aa     0.860044         1.26398       -0.822384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26688837     iterations=     7 aa    -0.644207E-01    -1.67158       -0.433113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15662540     iterations=    18 aa    -0.254643        0.113200E-02     1.53909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46196647     iterations=     8 aa     -2.64282        0.985619        -1.01535    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71573873     iterations=    26 aa    -0.626719E-01    0.901362        -1.28697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10174444     iterations=     8 aa      1.06727        -1.65876        -1.91300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15662540     iterations=    12 aa     0.207573E-01    0.261156        -1.73624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45520436     iterations=    11 aa    -0.244080         1.16227         1.57676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44031710     iterations=     9 aa    -0.935876       -0.357673       -0.688138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44031710     iterations=     9 aa    -0.152545         2.34390        0.978088    
guidesymopt> BEST orientation guidesym value     -20.71573873     for aa      2.483581953        0.4908663632        0.9541219484     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6634010     RMS=    0.7607719124E-02
guidesymcheck> mean and sd:         0.4479517202        0.3102877075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6317607727        1.6317607727       -3.5935438326
guidesymcheck> mean and sd:         0.4510121906        0.3168730059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6317607727        2.3565001217       -3.7307086281
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18996 E=    -120.643987123698     steps=  131 RMS= 0.74048E-02 Markov E=    -120.663400974134     t=     1163.8
guidesymopt> initial guidesym value for identity orientation=    -20.20803635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75855440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51966184     iterations=    12 aa     0.296123        -2.71566        0.705884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52787257     iterations=     9 aa     -2.43482       -0.843216         1.38313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06892673     iterations=    11 aa     -1.63554       -0.793931E-01   -0.718895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37531722     iterations=     7 aa     0.597007E-01    0.380598        -2.98694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37531722     iterations=    21 aa     0.254097E-02    0.354808        -2.69403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51484903     iterations=    26 aa     0.503616        0.776375        0.348032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42556494     iterations=    15 aa      1.77195        -2.03634        -1.43306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40271444     iterations=    12 aa     0.944942         1.54868         1.61678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51966184     iterations=    11 aa     -1.81226        -1.78920        0.761067E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51966184     iterations=    13 aa    -0.208483        0.723569         2.25422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67215156     iterations=    12 aa    -0.562565E-01    -1.10353        -1.84190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28645437     iterations=    16 aa    -0.182826        -1.07164         1.93699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29473452     iterations=    10 aa      1.83481       -0.595465        0.277290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55641912     iterations=    16 aa     0.570930       -0.523910         2.55147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51966184     iterations=    13 aa    -0.246261        0.727342         2.34115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63839417     iterations=     9 aa    -0.383014       -0.575280        0.387014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55641912     iterations=    16 aa     0.724888       -0.452504         2.89657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63839417     iterations=    17 aa     -2.89847         1.35358         1.07336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55641912     iterations=    14 aa    -0.558737       -0.254355        -1.26012    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75855440     iterations=    13 aa      1.85812         2.15953         1.38084    
guidesymopt> BEST orientation guidesym value     -20.75855440     for aa      1.858116167         2.159532884         1.380839232     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6439871     RMS=    0.7404786579E-02
guidesymcheck> mean and sd:         0.4491733593        0.2859415585 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5217418976        1.5217418976       -3.3441156755
guidesymcheck> mean and sd:         0.4858257154        0.3422171185 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.5217418976        1.5819516919       -3.3587577438
      28        1.5880792126        2.6170537067       -3.1519924804
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18997 E=     -119.3431933546 steps=   49 RMS= 0.60861E-02                               t=     1163.9
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      18998 E=     -120.5331871269 steps=  123 RMS= 0.56335E-02                               t=     1164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      18999 E=    -118.467289422940     steps=  110 RMS= 0.71245E-02 Markov E=    -120.643987123698     t=     1164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19000 E=    -119.918953190262     steps=   67 RMS= 0.74616E-02 Markov E=    -120.643987123698     t=     1164.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19001 E=    -120.158958678175     steps=   92 RMS= 0.77975E-02 Markov E=    -120.643987123698     t=     1164.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19002 E=    -119.008531703257     steps=   97 RMS= 0.73841E-02 Markov E=    -120.643987123698     t=     1164.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19003 E=    -118.656538996900     steps=   95 RMS= 0.68110E-02 Markov E=    -120.643987123698     t=     1164.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19004 E=    -119.698402358245     steps=   84 RMS= 0.66113E-02 Markov E=    -120.643987123698     t=     1164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19005 E=    -120.402071807352     steps=  145 RMS= 0.60030E-02 Markov E=    -120.643987123698     t=     1164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19006 E=    -120.643347430256     steps=   73 RMS= 0.77015E-02 Markov E=    -120.643987123698     t=     1164.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19007 E=    -119.394295713920     steps=  138 RMS= 0.52185E-02 Markov E=    -120.643347430256     t=     1164.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19008 E=    -120.561150667175     steps=   92 RMS= 0.63903E-02 Markov E=    -120.643347430256     t=     1164.5
guidesymopt> initial guidesym value for identity orientation=    -19.74061946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00567401    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13724098     iterations=     6 aa     -1.61731       -0.570279        0.747566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64054612     iterations=    20 aa    -0.948115        0.264173        0.834208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36194191     iterations=    16 aa     -1.91889         2.10672         1.57297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86033422     iterations=     7 aa     -1.43803        -2.88284       -0.182052    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64054612     iterations=    11 aa      2.31210        0.832568         1.11285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35836595     iterations=    11 aa     0.553911        0.657606        0.121055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34637968     iterations=    11 aa     0.131424         1.04083        0.934677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12751187     iterations=    10 aa     -2.15553        0.140076         1.46179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10345570     iterations=     8 aa      1.83321       -0.507786         1.58996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12751187     iterations=     9 aa     -1.59711       -0.838288        -2.38516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00567401     iterations=     8 aa    -0.762757        -1.96088        -1.30213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93606510     iterations=    11 aa    -0.215509        -1.51981       -0.326000E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64054612     iterations=    27 aa      1.27242        -1.79523       -0.258547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42297489     iterations=     8 aa      2.64804        0.188661       -0.597676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05171339     iterations=    13 aa      1.90321         1.03908        -1.47030    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64054612     iterations=    13 aa      1.66413        -1.42154        0.199059E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93924043     iterations=     6 aa      1.12247        0.102972       -0.871405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89918646     iterations=    14 aa      2.82975        0.592246       -0.199393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81103775     iterations=     5 aa     -1.37920       -0.531845        -1.07213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42297489     iterations=    12 aa     0.101490       -0.678000         1.63858    
guidesymopt> BEST orientation guidesym value     -20.64054612     for aa      1.664127489        -1.421543852        0.1990585272E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5611507     RMS=    0.6390333797E-02
guidesymcheck> mean and sd:         0.4280102185        0.2751155926 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4188099562        0.2763350184 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.2873014082        1.5413908758       -3.8248306795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19009 E=    -119.591672336304     steps=  182 RMS= 0.55035E-02 Markov E=    -120.561150667175     t=     1164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19010 E=    -119.733266990925     steps=   94 RMS= 0.75781E-02 Markov E=    -120.561150667175     t=     1164.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19011 E=    -119.744200148442     steps=  125 RMS= 0.73289E-02 Markov E=    -120.561150667175     t=     1164.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19012 E=    -120.398133017153     steps=  148 RMS= 0.78062E-02 Markov E=    -120.561150667175     t=     1164.8
guidesymopt> initial guidesym value for identity orientation=    -19.95100014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62597865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08544434     iterations=    12 aa    -0.796502       -0.318312         1.52850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55863078     iterations=    11 aa      1.03125       -0.810845E-01     1.16123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55967866     iterations=    18 aa    -0.349571       -0.473537        0.108827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95883374     iterations=     7 aa     -1.62598         1.26751        -1.48687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18667460     iterations=     6 aa     0.360495        -1.84988        -2.16593    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62597865     iterations=     7 aa     0.481609         2.15033        0.755835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45470063     iterations=    19 aa     0.689676        -2.40134         1.03084    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11823392     iterations=     8 aa     0.481583        -1.35028        0.194286    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88458967     iterations=     7 aa     0.482936         1.09490        -2.27452    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29905774     iterations=    13 aa     0.816898        -2.65676        -1.64925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28135819     iterations=     9 aa     -1.76101         2.55368       -0.614935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26532360     iterations=     9 aa      1.16249        -1.31781       -0.907396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28135819     iterations=     9 aa     -2.69543         1.07158       -0.495278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28135819     iterations=     9 aa     -2.04521        -1.83907        0.410754E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98292183     iterations=    15 aa     -1.70822         1.42750         1.45021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28302057     iterations=    28 aa    -0.616608        -1.07709        -1.46506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55967866     iterations=     8 aa    -0.708545        0.188383        -2.19778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21394581     iterations=    13 aa    -0.905012E-01     2.23420        -1.58208    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88458967     iterations=    12 aa      1.10282        -1.94773       -0.351221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22412918     iterations=     8 aa     -1.11607        0.807753       -0.249612    
guidesymopt> BEST orientation guidesym value     -20.88458967     for aa      1.102816987        -1.947727099       -0.3512213932     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3981330     RMS=    0.7806151730E-02
guidesymcheck> mean and sd:         0.4548801233        0.3525285247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7577505282        1.7577505282       -2.7703272603
guidesymcheck> mean and sd:         0.4447686151        0.3289620558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19013 E=    -120.176643749535     steps=   93 RMS= 0.78916E-02 Markov E=    -120.398133017153     t=     1164.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19014 E=    -119.401384874338     steps=   57 RMS= 0.73626E-02 Markov E=    -120.398133017153     t=     1165.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19015 E=    -118.432612542762     steps=  132 RMS= 0.73097E-02 Markov E=    -120.398133017153     t=     1165.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19016 E=    -119.551961428737     steps=  128 RMS= 0.69029E-02 Markov E=    -120.398133017153     t=     1165.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19017 E=    -120.144024329940     steps=   77 RMS= 0.77729E-02 Markov E=    -120.398133017153     t=     1165.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19018 E=    -119.764863660174     steps=   82 RMS= 0.68597E-02 Markov E=    -120.398133017153     t=     1165.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19019 E=    -119.527468761993     steps=   89 RMS= 0.70861E-02 Markov E=    -120.398133017153     t=     1165.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19020 E=    -119.622963128345     steps=  106 RMS= 0.57681E-02 Markov E=    -120.398133017153     t=     1165.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19021 E=    -119.479837917442     steps=   96 RMS= 0.69561E-02 Markov E=    -120.398133017153     t=     1165.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19022 E=    -119.457479686570     steps=   96 RMS= 0.69494E-02 Markov E=    -120.398133017153     t=     1165.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19023 E=    -120.288600097801     steps=  155 RMS= 0.72737E-02 Markov E=    -120.398133017153     t=     1165.5
guidesymopt> initial guidesym value for identity orientation=    -19.51250834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23983753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84907827     iterations=    23 aa      1.17780        -1.12026       -0.945518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22383120     iterations=    12 aa     -2.27309       -0.293667       -0.719523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96970678     iterations=    11 aa    -0.187218        -1.58678       -0.170307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01068147     iterations=     7 aa     -1.04682       -0.279810       -0.981741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80293719     iterations=    16 aa     -1.26093        -1.17710         1.13432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73239530     iterations=    14 aa      1.48050        -1.51829        0.542068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60280245     iterations=    11 aa    -0.490918        -2.38334       -0.826836E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01494596     iterations=    12 aa      1.76253        -2.61283        -1.09657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93864145     iterations=    15 aa     0.238250        -1.50857        0.619343E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80293719     iterations=    13 aa     -1.13035        -1.36905         1.32173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77546973     iterations=     6 aa      1.68930         2.39184        0.888744E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61245140     iterations=     8 aa    -0.244678         2.47374         1.56597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76201131     iterations=     7 aa     0.249203         1.79520         2.50090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00243590     iterations=     9 aa     0.654546        -2.40045       -0.518183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96970678     iterations=    13 aa      2.30843       -0.310921        -2.36793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60740478     iterations=     6 aa     -1.52020         1.81592        0.459424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87525646     iterations=    13 aa    -0.658033        -2.37316        -2.07259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87525646     iterations=    13 aa     -1.28575        0.578857       -0.352622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80293719     iterations=     9 aa     -1.57392       -0.331527        0.310636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77546973     iterations=    25 aa      1.74753        -2.61114       -0.346419    
guidesymopt> BEST orientation guidesym value     -20.23983753     for aa    -0.4640195333        0.9587160558         2.430354352     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2886001     RMS=    0.7273678947E-02
guidesymcheck> mean and sd:         0.5703794007        0.6028688273 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      28        2.4238426726        2.4238426726       -2.9156260611
      55        2.6509907781        2.6509907781       -3.6284904714
      24        2.6940473885        2.6940473885       -3.3485998406
guidesymcheck> suggest replacing atom       24 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19024 E=     -119.2382272707 steps=   71 RMS= 0.63654E-02                               t=     1165.6
guidesymcheck> suggest replacing atom       28 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19025 E=     -119.9173530254 steps=   92 RMS= 0.71057E-02                               t=     1165.7
guidesymcheck> mean and sd:         0.5022290062        0.4380344254 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        1.8180569290        1.9429770403       -3.6203570169
      28        1.8507259676        4.2745686402       -2.5552269508
      55        1.9397803888        4.5907711669       -3.6010780512
guidesymcheck> suggest replacing atom       55 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19026 E=     -119.8182063468 steps=   87 RMS= 0.74580E-02                               t=     1165.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19027 E=     -120.2886070206 steps=   44 RMS= 0.77877E-02                               t=     1165.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19028 E=    -119.596391950141     steps=  134 RMS= 0.53055E-02 Markov E=    -120.288600097801     t=     1165.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19029 E=    -119.290381987090     steps=  157 RMS= 0.58873E-02 Markov E=    -120.288600097801     t=     1165.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19030 E=    -119.822908081921     steps=   93 RMS= 0.70041E-02 Markov E=    -120.288600097801     t=     1166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19031 E=    -119.492234276680     steps=  109 RMS= 0.68097E-02 Markov E=    -120.288600097801     t=     1166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19032 E=    -119.391355145533     steps=  163 RMS= 0.63115E-02 Markov E=    -120.288600097801     t=     1166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19033 E=    -120.026715847718     steps=  114 RMS= 0.52435E-02 Markov E=    -120.288600097801     t=     1166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19034 E=    -119.878426908286     steps=   62 RMS= 0.71026E-02 Markov E=    -120.288600097801     t=     1166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19035 E=    -120.394623821160     steps=  118 RMS= 0.74101E-02 Markov E=    -120.288600097801     t=     1166.3
guidesymopt> initial guidesym value for identity orientation=    -19.58860090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34903640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31703199     iterations=    10 aa     -2.11975       -0.924138       -0.355804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93495647     iterations=     6 aa      1.29473         3.07016       -0.195867    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34903640     iterations=    10 aa      2.11055         1.59599         1.33205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68284038     iterations=    10 aa      1.34638       -0.682473         2.34436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61971092     iterations=     8 aa      1.99995        -1.19306       -0.573845    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34903640     iterations=     8 aa    -0.965105        -2.36403        -1.23641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98563090     iterations=    15 aa      1.76803         1.60199       -0.561181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97920315     iterations=     5 aa     0.121815        -1.55838       -0.191781E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08774626     iterations=    15 aa     -1.02698         1.03215        0.809798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31647653     iterations=    14 aa     0.299950       -0.892608       -0.984220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08774626     iterations=    11 aa     -1.89685        -1.09871        -1.80824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97920315     iterations=    12 aa     -2.02363        0.252871         1.97735    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34903640     iterations=     7 aa      1.79601        -1.26348        0.127230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18597554     iterations=    13 aa     0.684263         2.18486        0.380714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09104806     iterations=     6 aa     -1.47582         1.19466       -0.673469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98770809     iterations=     8 aa     0.503987         2.49820        0.151659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09104806     iterations=    25 aa      1.30474       -0.285633E-02    0.327692    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.34903640     iterations=    11 aa    -0.379162        -2.39716        -1.04940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25054031     iterations=    13 aa      2.30266       -0.510572        -1.07349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82827138     iterations=     8 aa     -1.09638        -1.10754         1.73335    
guidesymopt> BEST orientation guidesym value     -20.34903640     for aa    -0.1483145109         1.014191851        -1.285366698     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3946238     RMS=    0.7410066547E-02
guidesymcheck> mean and sd:         0.4739385732        0.3704921823 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.5949966349        1.5949966349       -3.7386659424
      36        1.6400507300        1.6400507300       -3.0029047546
guidesymcheck> suggest replacing atom       36 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19036 E=     -119.5607633320 steps=  108 RMS= 0.63162E-02                               t=     1166.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19037 E=     -119.6670831679 steps=   95 RMS= 0.78658E-02                               t=     1166.4
guidesymcheck> mean and sd:         0.4667951581        0.3553365705 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19038 E=    -119.300813589195     steps=  104 RMS= 0.66610E-02 Markov E=    -120.394623821160     t=     1166.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19039 E=    -119.174744191752     steps=   68 RMS= 0.67439E-02 Markov E=    -120.394623821160     t=     1166.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19040 E=    -119.883922687765     steps=   82 RMS= 0.70518E-02 Markov E=    -120.394623821160     t=     1166.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19041 E=    -120.366762944229     steps=   63 RMS= 0.77803E-02 Markov E=    -120.394623821160     t=     1166.6
guidesymopt> initial guidesym value for identity orientation=    -19.76865764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52029307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05386194     iterations=    12 aa     0.225799        0.551259E-01   -0.655549    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52029307     iterations=     7 aa      1.43124        -1.66121       -0.141579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52029307     iterations=    10 aa     0.765195E-01     1.08354        -1.65902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42498309     iterations=    18 aa      1.96099        -1.74436        -1.45319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34564621     iterations=    15 aa     -2.16683         1.64630        -1.24497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42498309     iterations=    10 aa     0.517874         2.15370        0.736647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41687951     iterations=    10 aa     -2.27166        0.458422        0.605527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41687951     iterations=    11 aa     -1.34101         1.80604       -0.172225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03283249     iterations=    14 aa      1.60555        0.520885        0.434049    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52029307     iterations=    10 aa     0.321734        -2.27762       -0.761009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18415466     iterations=    15 aa     -1.03791        -1.65482        -1.22591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01562548     iterations=     7 aa      1.92730        0.618662        -1.97190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18415466     iterations=    17 aa     0.718622         1.32693        -1.33851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42498309     iterations=    10 aa     0.201185        -1.19477         1.86632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42498309     iterations=     8 aa      1.93938        0.898105       -0.312953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42498309     iterations=    10 aa      1.73320         1.22569       -0.983748E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05386194     iterations=     9 aa     0.182805        0.137060        0.148689    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52029307     iterations=    15 aa      1.22224        -1.83297       -0.279571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82502098     iterations=     9 aa     0.984139         3.07579        0.558671    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52029307     iterations=     8 aa    -0.355201        0.919547       -0.862230    
guidesymopt> BEST orientation guidesym value     -20.52029307     for aa      1.431236537        -1.661212699       -0.1415792558     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3667629     RMS=    0.7780347893E-02
guidesymcheck> mean and sd:         0.4466556986        0.3322210823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5778017455        1.5778017455       -3.7363982653
guidesymcheck> mean and sd:         0.4664169051        0.3889479045 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.7890052605        3.0062846687       -3.6184922744
      15        1.8019114462        1.9199487499       -3.7455946277
guidesymcheck> suggest replacing atom       15 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19042 E=     -119.7205323933 steps=  100 RMS= 0.73193E-02                               t=     1166.7
guidesymcheck> suggest replacing atom       33 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19043 E=     -120.7257761355 steps=  130 RMS= 0.54646E-02                               t=     1166.8
guidesymcheck> new minimum improves the energy from     -120.3667629     to     -120.7257761    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19044 E=    -120.299335932252     steps=   89 RMS= 0.74400E-02 Markov E=    -120.725776135541     t=     1166.8
guidesymopt> initial guidesym value for identity orientation=    -19.72703872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81936504    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41502017     iterations=    10 aa     -1.12309         1.95455       -0.205572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39521389     iterations=    17 aa     0.552826        -2.48693         1.01192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91264673     iterations=     8 aa    -0.411715        0.264795       -0.776061    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39499733     iterations=    10 aa      1.81489        0.398924         2.25537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41502017     iterations=    10 aa    -0.215228        -1.00474        -1.70694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02826211     iterations=     6 aa    -0.368157       -0.655688E-01     1.56050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02414702     iterations=    10 aa    -0.108176        0.729568        0.539237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35315991     iterations=    15 aa     0.521150        0.874524        0.301521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11123554     iterations=    11 aa     -1.37605        0.180292        0.683178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80882681     iterations=     9 aa     -1.79215        0.219965E-02   -0.405652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39499733     iterations=    28 aa    -0.245535        -1.40431       -0.885337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27610142     iterations=     9 aa    -0.272418E-01     2.11862        -2.33859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46360822     iterations=     8 aa      1.60470         1.22700       -0.210842E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14290257     iterations=     8 aa    -0.973702       -0.103829        -1.93680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27610142     iterations=     9 aa     0.712306         1.88657         1.69432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86424551     iterations=     9 aa     0.717862        -2.57486        -1.08968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40353498     iterations=    15 aa     0.755418       -0.500213        0.123699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92132653     iterations=    13 aa    -0.948388       -0.800089       -0.720505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19613230     iterations=    12 aa     -1.77416         2.36951        0.811990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11123554     iterations=    12 aa    -0.889447E-01     1.55672        -1.60595    
guidesymopt> BEST orientation guidesym value     -20.81936504     for aa      2.283449600        0.9069808484         1.132140017     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7257761     RMS=    0.7440015260E-02
guidesymcheck> mean and sd:         0.4195807342        0.2854680370 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4345720783        0.3055882774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3606852983        1.9599669439       -3.6831023815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19045 E=    -119.753596458904     steps=   56 RMS= 0.75140E-02 Markov E=    -120.725776135541     t=     1166.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19046 E=    -120.062680787035     steps=  139 RMS= 0.58222E-02 Markov E=    -120.725776135541     t=     1167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19047 E=    -121.088814447162     steps=   67 RMS= 0.77719E-02 Markov E=    -120.725776135541     t=     1167.0
guidesymopt> initial guidesym value for identity orientation=    -19.72774066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74314109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11951760     iterations=     7 aa    -0.999013        -1.27910        -1.53440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06256990     iterations=    15 aa     0.157694         2.19944         2.14426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12708066     iterations=    10 aa     0.481838        0.235335       -0.681927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12708066     iterations=    14 aa     0.580842        0.162196E-01    -1.51221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00616448     iterations=    10 aa     0.768764        -1.36411        0.718879    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74314109     iterations=    12 aa      1.65985        -1.42643        0.131415E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45963889     iterations=    14 aa     0.674075       -0.602703        0.140146    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74314109     iterations=    10 aa     0.357737         1.12833        -2.09883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94184012     iterations=    10 aa    -0.880238        -1.04646         1.22433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89896367     iterations=    14 aa     -2.19788       -0.215714        -1.79587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16509453     iterations=     8 aa      1.67760       -0.830618        0.150930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22275480     iterations=    13 aa     0.964865         1.36704         2.56924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22275480     iterations=    13 aa     -1.78371        -1.63992         1.52431    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74314109     iterations=    11 aa     0.919736         1.08845        -2.75996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45963889     iterations=    14 aa     0.950510       -0.159979         1.18338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21701740     iterations=    15 aa    -0.773127        -1.23470        -1.57897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30586711     iterations=    11 aa    -0.145102        -2.42559        0.733768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11951760     iterations=    11 aa     -1.29245         1.22478        0.765879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45963889     iterations=    16 aa      1.05362        0.519742         2.30778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89896367     iterations=    11 aa     -1.38592        -1.24820        -1.00870    
guidesymopt> BEST orientation guidesym value     -20.74314109     for aa     0.9197364044         1.088446176        -2.759955065     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0888144     RMS=    0.7771878373E-02
guidesymcheck> mean and sd:         0.4207343357        0.2810178038 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4033733640        0.2463864395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19048 E=    -120.079663294865     steps=  114 RMS= 0.62722E-02 Markov E=    -121.088814447162     t=     1167.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19049 E=    -119.427248806122     steps=  116 RMS= 0.75273E-02 Markov E=    -121.088814447162     t=     1167.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19050 E=    -121.090673598149     steps=   64 RMS= 0.46741E-02 Markov E=    -121.088814447162     t=     1167.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19051 E=    -120.582975236716     steps=  116 RMS= 0.50122E-02 Markov E=    -121.090673598149     t=     1167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19052 E=    -120.739725279648     steps=   79 RMS= 0.49755E-02 Markov E=    -121.090673598149     t=     1167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19053 E=    -119.809869179170     steps=   79 RMS= 0.51688E-02 Markov E=    -121.090673598149     t=     1167.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19054 E=    -121.089816819546     steps=   89 RMS= 0.61156E-02 Markov E=    -121.090673598149     t=     1167.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19055 E=    -121.089505108204     steps=   67 RMS= 0.77302E-02 Markov E=    -121.089816819546     t=     1167.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19056 E=    -119.022337863706     steps=   77 RMS= 0.71682E-02 Markov E=    -121.089505108204     t=     1167.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19057 E=    -120.617772542781     steps=   92 RMS= 0.78167E-02 Markov E=    -121.089505108204     t=     1167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19058 E=    -120.419975277803     steps=   69 RMS= 0.67665E-02 Markov E=    -121.089505108204     t=     1167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19059 E=    -119.621251813631     steps=  124 RMS= 0.70551E-02 Markov E=    -121.089505108204     t=     1167.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19060 E=    -121.090092351160     steps=   83 RMS= 0.65806E-02 Markov E=    -121.089505108204     t=     1167.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19061 E=    -120.534818076097     steps=  199 RMS= 0.75483E-02 Markov E=    -121.090092351160     t=     1167.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19062 E=    -120.442974018716     steps=   95 RMS= 0.55827E-02 Markov E=    -121.090092351160     t=     1167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19063 E=    -120.220138208082     steps=   70 RMS= 0.76134E-02 Markov E=    -121.090092351160     t=     1167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19064 E=    -119.657440246197     steps=  200 RMS= 0.78629E-02 Markov E=    -121.090092351160     t=     1168.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19065 E=    -120.387514344243     steps=   95 RMS= 0.64900E-02 Markov E=    -121.090092351160     t=     1168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19066 E=    -119.082325502509     steps=  109 RMS= 0.75334E-02 Markov E=    -121.090092351160     t=     1168.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19067 E=    -120.154311418705     steps=   57 RMS= 0.74060E-02 Markov E=    -121.090092351160     t=     1168.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19068 E=    -120.696845834731     steps=   77 RMS= 0.73202E-02 Markov E=    -121.090092351160     t=     1168.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19069 E=    -121.063460640128     steps=   72 RMS= 0.79463E-02 Markov E=    -121.090092351160     t=     1168.3
guidesymopt> initial guidesym value for identity orientation=    -19.87654959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87016078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30837555     iterations=     7 aa     -1.72427        0.925484       -0.169699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12237935     iterations=     7 aa      1.89332       -0.175649        0.638883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30422208     iterations=    17 aa     0.572336        -1.04307        -1.01447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32754641     iterations=    16 aa     -2.23656       -0.199735       -0.934628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12237935     iterations=    12 aa      1.61360       -0.909370        0.590212E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87016078     iterations=    15 aa    -0.923276        0.228621        0.915375    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87016078     iterations=     7 aa    -0.292940        0.909633       -0.968856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02986878     iterations=    16 aa     -1.51580       -0.658565E-01    -1.67576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30422208     iterations=    17 aa     -1.75524        -1.63227         1.44259    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87016078     iterations=    14 aa      1.59325        -1.55555       -0.404971E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41721876     iterations=    11 aa    -0.632303         2.26790       -0.811825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84441138     iterations=     7 aa    -0.285823E-01   -0.492476        -2.01957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32754641     iterations=    12 aa     0.184433         1.07536        0.918150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05650454     iterations=     8 aa      1.95044       -0.435764         2.01842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98088666     iterations=    11 aa     0.378224         2.24595         1.55886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84441138     iterations=     8 aa     -1.77576         2.08657       -0.149231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84441138     iterations=     5 aa     -2.56274        -1.36374        0.538225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30422208     iterations=    10 aa    -0.818318        -2.73484         1.77466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43209666     iterations=    15 aa     -1.06251        0.200460        -1.86404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32754641     iterations=    11 aa     -1.29204        -1.64703        0.153630E-01
guidesymopt> BEST orientation guidesym value     -20.87016078     for aa      1.593253937        -1.555554042       -0.4049714401E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0634606     RMS=    0.7946277433E-02
guidesymcheck> mean and sd:         0.4025272908        0.3163537463 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.5142673965        1.5142673965       -3.6639353334
      31        1.6799737078        1.6799737078       -3.5209097981
guidesymcheck> suggest replacing atom       31 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19070 E=     -119.7535508607 steps=   55 RMS= 0.56353E-02                               t=     1168.3
guidesymcheck> suggest replacing atom       25 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19071 E=     -120.2279388919 steps=   75 RMS= 0.77860E-02                               t=     1168.4
guidesymcheck> mean and sd:         0.4196199110        0.3340473405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7764891969        1.8637409916       -3.4922253499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19072 E=    -119.857178846442     steps=   77 RMS= 0.67642E-02 Markov E=    -121.063460640128     t=     1168.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19073 E=    -121.028645520615     steps=   93 RMS= 0.47513E-02 Markov E=    -121.063460640128     t=     1168.5
guidesymopt> initial guidesym value for identity orientation=    -19.90746310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36462926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47852704     iterations=    12 aa    -0.581536         2.29048       -0.831674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02712318     iterations=    11 aa      1.97283        0.503392        -2.56075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39939591     iterations=     8 aa    -0.384759E-01     1.14199         1.29617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06662625     iterations=     9 aa     -1.36105        -1.95596       -0.271596    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93497632     iterations=    11 aa      2.36746        0.494629        0.971857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06887664     iterations=    10 aa     -1.68662        0.969860        0.842042    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93497632     iterations=    15 aa    -0.974505       -0.917184         2.67368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12557405     iterations=     8 aa     -2.14946        0.802061E-01    -2.23661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45619014     iterations=     9 aa      1.15466         2.05931        0.327511E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06662625     iterations=    12 aa     -2.37180       -0.893361       -0.801499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06662625     iterations=    11 aa     -2.04743        -1.36117       -0.614896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39939591     iterations=     7 aa      1.25749       -0.728880        -2.46583    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93497632     iterations=     7 aa    -0.916386        -1.10042         2.86945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06662625     iterations=     6 aa     0.121364        0.769628        0.320351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49516499     iterations=    15 aa     0.650140        -1.00656         2.37805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47852704     iterations=     8 aa    -0.190492E-01    -1.10220        -1.93455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00114081     iterations=    10 aa     0.122112         3.13728       -0.198569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16999248     iterations=     6 aa     -1.07510        0.728923       -0.637329E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83883541     iterations=     9 aa    -0.112342         1.93454         1.73511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06887664     iterations=     8 aa     0.140267        -1.29761       -0.556292    
guidesymopt> BEST orientation guidesym value     -20.93497632     for aa    -0.9163858778        -1.100422670         2.869454512     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0286455     RMS=    0.4751262331E-02
guidesymcheck> mean and sd:         0.4175237466        0.3357705644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6673461603        1.6673461603       -3.6330661243
guidesymcheck> mean and sd:         0.4054298972        0.3280467272 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5810402079        1.8492831578       -3.6120308297
      31        1.5810527347        1.6869433251       -3.4837950215
guidesymcheck> suggest replacing atom       31 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19074 E=     -119.6942086324 steps=   66 RMS= 0.71256E-02                               t=     1168.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19075 E=     -120.9151688846 steps=   62 RMS= 0.71344E-02                               t=     1168.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19076 E=    -120.916103670936     steps=   50 RMS= 0.57986E-02 Markov E=    -121.028645520615     t=     1168.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19077 E=    -120.962141227091     steps=   93 RMS= 0.66351E-02 Markov E=    -121.028645520615     t=     1168.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19078 E=    -119.990660618672     steps=   93 RMS= 0.61220E-02 Markov E=    -121.028645520615     t=     1168.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19079 E=    -120.543896473036     steps=   78 RMS= 0.63974E-02 Markov E=    -121.028645520615     t=     1168.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19080 E=    -120.974702140685     steps=   64 RMS= 0.67325E-02 Markov E=    -121.028645520615     t=     1168.8
guidesymopt> initial guidesym value for identity orientation=    -19.91650997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45488989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03046065     iterations=     7 aa     -1.71928       -0.154593         2.12615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39579023     iterations=    13 aa      1.67288        -1.96690         1.45753    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45488989     iterations=    17 aa     -1.63343         1.51278       -0.234056    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98766274     iterations=    11 aa      1.25986        -1.83853       -0.262948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14789996     iterations=     7 aa     -1.82495       -0.574450        -1.81810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39579023     iterations=     8 aa     0.542871        -2.23876         1.05579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12101005     iterations=     8 aa     -1.73631         1.51661         1.75823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33349663     iterations=    30 aa    -0.507905         2.11687        -1.23448    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98766274     iterations=    12 aa     0.706978        -2.16543       -0.568562    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36786816     iterations=     6 aa     0.888181        0.905528E-01    -1.44684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25055289     iterations=    12 aa    -0.923879         1.53861        -1.73726    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25055289     iterations=    17 aa     -1.25734       -0.928514        0.866205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36786816     iterations=     8 aa     -1.83346        -1.45260       -0.200692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17025539     iterations=    17 aa      1.81991         1.12639         1.44480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49393387     iterations=    13 aa     0.557689         2.20597        0.531154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11851910     iterations=     9 aa     -1.19369        0.317006         3.00977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25055289     iterations=    11 aa      1.49047        0.760849        0.575796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02604960     iterations=    12 aa     0.107584        0.693082E-01     1.03844    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01644876     iterations=     9 aa     0.412997        -1.21730        0.159628    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98766274     iterations=     8 aa    -0.309285        -2.41219       -0.998813    
guidesymopt> BEST orientation guidesym value     -20.98766274     for aa     0.7069777110        -2.165432019       -0.5685620307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9747021     RMS=    0.6732534667E-02
guidesymcheck> mean and sd:         0.3991853652        0.3263756249 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.4630619363        1.4630619363       -3.5483130516
      25        1.6731849118        1.6731849118       -3.6405365115
guidesymcheck> suggest replacing atom       25 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19081 E=     -121.0228176052 steps=   96 RMS= 0.64707E-02                               t=     1168.9
guidesymcheck> suggest replacing atom       31 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19082 E=     -119.6809014934 steps=   56 RMS= 0.78972E-02                               t=     1168.9
guidesymcheck> mean and sd:         0.4144065457        0.3310691396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5706012419        1.6820574114       -3.5643715116
guidesymcheck> new minimum improves the energy from     -120.9747021     to     -121.0228176    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19083 E=    -119.487753054037     steps=  105 RMS= 0.79499E-02 Markov E=    -121.022817605165     t=     1169.0
guidesymopt> initial guidesym value for identity orientation=    -20.17061723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65010614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17475446     iterations=     7 aa     0.746749E-02    0.340861E-01     2.99309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20624893     iterations=    10 aa     0.554050        -1.86426        -2.01580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34424494     iterations=    15 aa     -1.20149         1.85949       -0.771224E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87868575     iterations=    10 aa      1.27863        -1.45106        -1.83871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17475446     iterations=    10 aa      1.40638         2.81721       -0.347327E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20624893     iterations=    12 aa      1.31844       -0.909191        -1.04380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41671270     iterations=    14 aa     0.949767        0.652561         2.56698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89676099     iterations=    15 aa    -0.357703       -0.688999        -2.50522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17475446     iterations=     9 aa     0.233519E-01    0.274030E-02    0.516634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20624893     iterations=    24 aa      1.50493        0.835994E-01    0.181222E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35489833     iterations=    18 aa     -1.89590        0.882410        0.603716E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17475446     iterations=    11 aa    -0.876868E-01    -3.14280        0.363176E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42990782     iterations=    10 aa      1.42073        -1.97944         1.53871    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65010614     iterations=     9 aa     0.285482         2.30084        0.679804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87868575     iterations=    10 aa      1.41698        -1.16748        -1.62652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42990782     iterations=    10 aa     -2.12541       -0.178308       -0.974101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17475446     iterations=     9 aa     0.150383E-01    0.255982E-01     2.36218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20624893     iterations=     7 aa      1.14621         1.15268         1.16017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12289253     iterations=     6 aa     -2.52135       -0.233045E-02    -1.15223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10334404     iterations=    10 aa     -1.34185         1.11429         1.30016    
guidesymopt> BEST orientation guidesym value     -20.65010614     for aa    -0.7814275609       -0.4927935111       -0.4583797884     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0228176     RMS=    0.7949942552E-02
guidesymcheck> mean and sd:         0.5256838497        0.4559368092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.2144685557        2.2144685557       -3.7262734980
guidesymcheck> mean and sd:         0.5136582874        0.3960265591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19084 E=    -120.042386809936     steps=   80 RMS= 0.78282E-02 Markov E=    -121.022817605165     t=     1169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19085 E=    -119.953905717123     steps=   86 RMS= 0.76469E-02 Markov E=    -121.022817605165     t=     1169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19086 E=    -119.631275182577     steps=  151 RMS= 0.73896E-02 Markov E=    -121.022817605165     t=     1169.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19087 E=    -119.517299353683     steps=  101 RMS= 0.61185E-02 Markov E=    -121.022817605165     t=     1169.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19088 E=    -120.358444240542     steps=   95 RMS= 0.57764E-02 Markov E=    -121.022817605165     t=     1169.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19089 E=    -121.023439316661     steps=   68 RMS= 0.57762E-02 Markov E=    -121.022817605165     t=     1169.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19090 E=    -119.434077717256     steps=  136 RMS= 0.75291E-02 Markov E=    -121.023439316661     t=     1169.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19091 E=    -120.522479350572     steps=  143 RMS= 0.78005E-02 Markov E=    -121.023439316661     t=     1169.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19092 E=    -120.678853648554     steps=   68 RMS= 0.70164E-02 Markov E=    -121.023439316661     t=     1169.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19093 E=    -120.889588719535     steps=   81 RMS= 0.66222E-02 Markov E=    -121.023439316661     t=     1169.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19094 E=    -119.909001493474     steps=   80 RMS= 0.61855E-02 Markov E=    -121.023439316661     t=     1169.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19095 E=    -119.396470688792     steps=  110 RMS= 0.73180E-02 Markov E=    -121.023439316661     t=     1169.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19096 E=    -120.297520982792     steps=   78 RMS= 0.65974E-02 Markov E=    -121.023439316661     t=     1169.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19097 E=    -120.327896548496     steps=   95 RMS= 0.76848E-02 Markov E=    -121.023439316661     t=     1169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19098 E=    -119.273546306545     steps=   65 RMS= 0.74841E-02 Markov E=    -121.023439316661     t=     1169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19099 E=    -120.065044256055     steps=  105 RMS= 0.78262E-02 Markov E=    -121.023439316661     t=     1169.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19100 E=    -120.336555503617     steps=   96 RMS= 0.67350E-02 Markov E=    -121.023439316661     t=     1169.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19101 E=    -121.027869001010     steps=   54 RMS= 0.65945E-02 Markov E=    -121.023439316661     t=     1170.0
guidesymopt> initial guidesym value for identity orientation=    -20.07623861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08554105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85407107     iterations=    15 aa      1.24643        0.708053        -1.41079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43412153     iterations=     7 aa      1.30067       -0.959686        -2.53406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34865300     iterations=    15 aa     -2.42815        0.158754        0.737928    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74464816     iterations=     9 aa     0.520562         2.24743        0.559983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15665777     iterations=    20 aa    -0.682794        -1.64884         1.68126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32768462     iterations=    10 aa     -1.58866         2.57133        -1.33371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80424819     iterations=     9 aa    -0.867135E-01   -0.474005        -2.32635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15665777     iterations=    15 aa    -0.600761        -1.71461         1.75877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32768462     iterations=    13 aa     0.670382        0.517797       -0.177210    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74464816     iterations=    12 aa      2.42432       -0.264414       -0.936076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85407107     iterations=    14 aa     -1.21825        -1.46122       -0.657718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32768462     iterations=    12 aa      1.74895        -2.19548         1.25944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29551634     iterations=    13 aa    -0.286520       -0.549609        0.720272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34865300     iterations=    27 aa     -2.32787        -1.43672         1.18747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17794819     iterations=    10 aa    -0.371894       -0.457161         3.09159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34865300     iterations=    13 aa     -1.86514         1.37207        0.189160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34865300     iterations=     9 aa    -0.113111         2.41428       -0.692751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15665777     iterations=     8 aa     0.676094        -1.96382        -1.89616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12425391     iterations=     9 aa    -0.382169        -1.26034        0.399303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34865300     iterations=     7 aa     0.841137       -0.237770         1.02239    
guidesymopt> BEST orientation guidesym value     -20.74464816     for aa      2.424319648       -0.2644140532       -0.9360758027     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0278690     RMS=    0.6594476741E-02
guidesymcheck> mean and sd:         0.4963857990        0.4483024174 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4897097420        0.4587640722 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.9057015109        3.0885398759       -3.3795110935
      56        1.9348542874        2.1260246273       -3.7561557772
guidesymcheck> suggest replacing atom       56 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19102 E=     -120.0317248836 steps=   65 RMS= 0.75207E-02                               t=     1170.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19103 E=     -121.0279262066 steps=   56 RMS= 0.69929E-02                               t=     1170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19104 E=    -120.137568153278     steps=   75 RMS= 0.74290E-02 Markov E=    -121.027869001010     t=     1170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19105 E=    -119.528609023095     steps=  133 RMS= 0.77696E-02 Markov E=    -121.027869001010     t=     1170.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19106 E=    -120.483225273551     steps=   87 RMS= 0.70087E-02 Markov E=    -121.027869001010     t=     1170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19107 E=    -121.027887964133     steps=   67 RMS= 0.56072E-02 Markov E=    -121.027869001010     t=     1170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19108 E=    -120.035886020221     steps=   85 RMS= 0.74708E-02 Markov E=    -121.027887964133     t=     1170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19109 E=    -120.737059771621     steps=   57 RMS= 0.71234E-02 Markov E=    -121.027887964133     t=     1170.4
guidesymopt> initial guidesym value for identity orientation=    -20.10957916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19785680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85479026     iterations=    15 aa      1.94292         1.83539       -0.744862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23337623     iterations=    12 aa      1.77114         2.58568        0.598493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19785680     iterations=    10 aa     0.384919E-01    0.142131         2.92566    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96426091     iterations=    16 aa      2.35455        0.284807        0.922036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40674461     iterations=     9 aa     -1.63885         1.58858        0.623503E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40674461     iterations=    17 aa     0.831763       -0.301234        0.802001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67946772     iterations=    11 aa     0.203251        -1.03950         1.75243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40674461     iterations=    20 aa     -1.84780         1.34766        0.152062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67946772     iterations=    12 aa     0.683416        -1.02852         2.44428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28966275     iterations=    11 aa      2.42737        0.783459       -0.818520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40674461     iterations=    16 aa     -2.33506        -1.25452         1.15941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04579536     iterations=    15 aa      1.20716         1.26402       -0.961510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36061902     iterations=    14 aa    -0.455955         1.17585         2.13984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85342611     iterations=     7 aa     -1.03466       -0.185282       -0.247286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21909410     iterations=    13 aa      2.38253        -1.76368       -0.839617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23337623     iterations=    10 aa    -0.391506       -0.459550         3.13362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09433625     iterations=     9 aa    -0.827820        -2.34713         1.77154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67946772     iterations=     8 aa    -0.811987       -0.450726       -0.565873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04579536     iterations=    14 aa     0.931490         1.42376       -0.692093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14707314     iterations=     9 aa     -1.48574       -0.652061E-01   -0.852028E-01
guidesymopt> BEST orientation guidesym value     -20.96426091     for aa      2.354550876        0.2848074617        0.9220358200     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7370598     RMS=    0.7123410049E-02
guidesymcheck> mean and sd:         0.4232664907        0.3530100483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4245058926        0.3433976913 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5170039857        2.4043545938       -3.6536189170
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19110 E=    -119.476349592660     steps=  122 RMS= 0.75311E-02 Markov E=    -120.737059771621     t=     1170.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19111 E=    -120.484229559367     steps=  114 RMS= 0.78105E-02 Markov E=    -120.737059771621     t=     1170.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19112 E=    -120.581767370492     steps=   97 RMS= 0.76926E-02 Markov E=    -120.737059771621     t=     1170.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19113 E=    -119.335992641382     steps=   74 RMS= 0.77915E-02 Markov E=    -120.737059771621     t=     1170.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19114 E=    -120.106397529064     steps=  105 RMS= 0.76395E-02 Markov E=    -120.737059771621     t=     1170.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19115 E=    -120.740072626308     steps=   77 RMS= 0.59138E-02 Markov E=    -120.737059771621     t=     1170.8
guidesymopt> initial guidesym value for identity orientation=    -20.23588069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29753811    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54673178     iterations=    16 aa      1.10995       -0.351936        -1.83218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54673178     iterations=    12 aa     -1.07402        -1.89815        0.403808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29753811     iterations=    17 aa     0.624526E-01   -0.332476E-01    -1.40418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17667240     iterations=     8 aa      1.65341        -2.18968       -0.857351E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40826074     iterations=    15 aa     -1.08525        0.164622        -2.65240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18738746     iterations=    11 aa      1.57719        0.604209        0.423765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16475483     iterations=    14 aa     0.591225         1.74505        -1.01909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16475483     iterations=     9 aa     -2.21149        -1.17706         2.12733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32929873     iterations=    12 aa      2.01583        0.537810        -1.14398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34898421     iterations=     7 aa     -1.99048       -0.930107        0.927555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25384133     iterations=    12 aa      1.63905         1.98846        -1.73710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36962790     iterations=     6 aa     0.913783        -1.08972         2.34806    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54673178     iterations=    26 aa      1.43763        -2.23708         1.42031    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54673178     iterations=    15 aa     0.990968        0.248877       -0.840180    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61132027     iterations=    29 aa     0.137654         2.31955         1.03356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32626369     iterations=     9 aa     -1.14583        0.723367       -0.854414E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25384133     iterations=    10 aa    -0.768180        -1.38513        -2.29532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41317782     iterations=    13 aa     -2.30291        0.502010        0.542875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18738746     iterations=    10 aa     -1.36789       -0.597058        0.530061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54673178     iterations=    15 aa      1.03748        -2.33138         1.31922    
guidesymopt> BEST orientation guidesym value     -20.61132027     for aa     0.1376541090         2.319553095         1.033556956     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7400726     RMS=    0.5913778017E-02
guidesymcheck> mean and sd:         0.5521094233        0.4729094107 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        2.0343676914        2.0343676914       -3.6536543888
      33        2.4617874983        2.4617874983       -3.4417560284
guidesymcheck> suggest replacing atom       33 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19116 E=     -119.7215943277 steps=   75 RMS= 0.61123E-02                               t=     1170.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19117 E=     -119.5721671870 steps=   98 RMS= 0.71720E-02                               t=     1170.9
guidesymcheck> mean and sd:         0.5039129225        0.3916750616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8709901023        2.5913319306       -3.3853588831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19118 E=    -119.336321666183     steps=  170 RMS= 0.69714E-02 Markov E=    -120.740072626308     t=     1171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19119 E=    -120.238503111205     steps=  101 RMS= 0.69941E-02 Markov E=    -120.740072626308     t=     1171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19120 E=    -120.516248223627     steps=   73 RMS= 0.53612E-02 Markov E=    -120.740072626308     t=     1171.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19121 E=    -120.233999078968     steps=   96 RMS= 0.66787E-02 Markov E=    -120.740072626308     t=     1171.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19122 E=    -120.844377517929     steps=   55 RMS= 0.69674E-02 Markov E=    -120.740072626308     t=     1171.2
guidesymopt> initial guidesym value for identity orientation=    -20.21442354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27074174    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33199088     iterations=     7 aa     -1.84887        -1.55364       -0.520338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05005234     iterations=    12 aa     -2.71500        -1.66726       -0.619965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05005234     iterations=    11 aa    -0.799612        -2.80196       -0.522549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03430124     iterations=    12 aa      2.32851        0.962141E-01    0.877655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41345676     iterations=     9 aa      1.09111       -0.241576        -1.84749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05110535     iterations=    12 aa      2.33878       -0.607391        -1.67822    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03430124     iterations=    12 aa      1.34935        -1.71792       -0.158434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38292578     iterations=    19 aa     -2.27581        0.657510        0.691610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41345676     iterations=    20 aa    -0.770104E-01     1.06051         1.55626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39288527     iterations=    20 aa     0.741929        0.804116E-01    -1.35087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21305605     iterations=     7 aa     -1.39918       -0.941396        -1.30574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92890844     iterations=    12 aa     0.287812        -1.76491        0.927760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95156669     iterations=     9 aa    -0.673220         2.41646        0.525712E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04746653     iterations=     8 aa     -1.93343       -0.716835        0.894408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14975937     iterations=     8 aa      1.15761         1.81543         1.77371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38292578     iterations=    15 aa      1.77156         2.01209        -1.21859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39288527     iterations=    14 aa     0.810483       -0.274192        -2.17016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41345676     iterations=    10 aa     0.530381        0.791777        0.344353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04746653     iterations=    13 aa     -1.93484       -0.709570        0.890071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65617653     iterations=    18 aa    -0.815098       -0.611633        0.655614E-01
guidesymopt> BEST orientation guidesym value     -21.03430124     for aa      2.328512296        0.9621406049E-01    0.8776550535     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8443775     RMS=    0.6967353122E-02
guidesymcheck> mean and sd:         0.4322391698        0.3588578901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5232998583        1.5232998583       -2.9654950428
guidesymcheck> mean and sd:         0.4285628867        0.3584466456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5250650393        1.5633073964       -3.6186004793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19123 E=    -119.685057350093     steps=  105 RMS= 0.71999E-02 Markov E=    -120.844377517929     t=     1171.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19124 E=    -119.521110055205     steps=  117 RMS= 0.73247E-02 Markov E=    -120.844377517929     t=     1171.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19125 E=    -120.845257771578     steps=   93 RMS= 0.61661E-02 Markov E=    -120.844377517929     t=     1171.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19126 E=    -120.542410470272     steps=  116 RMS= 0.71919E-02 Markov E=    -120.845257771578     t=     1171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19127 E=    -119.327479991289     steps=   81 RMS= 0.62168E-02 Markov E=    -120.845257771578     t=     1171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19128 E=    -120.176199983631     steps=   63 RMS= 0.60878E-02 Markov E=    -120.845257771578     t=     1171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19129 E=    -119.601675820045     steps=   92 RMS= 0.70673E-02 Markov E=    -120.845257771578     t=     1171.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19130 E=    -120.504445160433     steps=   86 RMS= 0.53296E-02 Markov E=    -120.845257771578     t=     1171.6
guidesymopt> initial guidesym value for identity orientation=    -20.04533250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05994559    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39538967     iterations=    11 aa     -2.19837       -0.498936E-01   -0.772573    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01861100     iterations=    26 aa      1.16900        -1.84491       -0.286464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24501225     iterations=     9 aa     -2.50380        0.248357        0.805721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21221011     iterations=     8 aa      1.93023        0.216884         2.16618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37861855     iterations=    13 aa     -1.34023         1.74951       -0.188787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26372610     iterations=    11 aa     0.465562E-01    0.774299         1.20847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05994559     iterations=    11 aa     0.525612E-02    0.247327E-01   -0.767086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39538967     iterations=    10 aa    -0.656008E-01     1.19938         1.69384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00851008     iterations=    15 aa      1.68356        0.466115E-01    -1.73782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26372610     iterations=    27 aa    -0.567000        -2.39265        0.416102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21221011     iterations=     8 aa     -1.14419        -1.23246        -1.61306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82557175     iterations=    12 aa      2.42489       -0.496069        0.105046    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01861100     iterations=    18 aa     -2.64297        -1.51624        -1.53964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24501225     iterations=    11 aa     0.384359         2.44308       -0.706770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05994559     iterations=     7 aa     0.887859E-02    0.242667E-01    -1.04976    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01861100     iterations=     9 aa    -0.686401        0.688067       -0.581211E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01861100     iterations=    11 aa      1.34407        -1.70987       -0.171169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49665261     iterations=    31 aa      1.29608         1.67966        0.351874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98251597     iterations=    10 aa     -1.35522       -0.429285        0.231189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37861855     iterations=    13 aa     -2.24952        0.354235        0.649094    
guidesymopt> BEST orientation guidesym value     -21.01861100     for aa     -2.642966806        -1.516237480        -1.539643466     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5044452     RMS=    0.5329645178E-02
guidesymcheck> mean and sd:         0.4243112794        0.3599119296 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4281012356        0.3643114542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19131 E=    -119.917386998585     steps=   68 RMS= 0.62207E-02 Markov E=    -120.504445160433     t=     1171.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19132 E=    -120.504536397372     steps=   89 RMS= 0.77534E-02 Markov E=    -120.504445160433     t=     1171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19133 E=    -118.946123407599     steps=  102 RMS= 0.74765E-02 Markov E=    -120.504536397372     t=     1171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19134 E=    -119.235061345356     steps=  156 RMS= 0.71120E-02 Markov E=    -120.504536397372     t=     1171.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19135 E=    -119.364684459084     steps=  126 RMS= 0.65891E-02 Markov E=    -120.504536397372     t=     1172.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19136 E=    -119.582906071855     steps=  139 RMS= 0.74169E-02 Markov E=    -120.504536397372     t=     1172.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19137 E=    -120.273353276447     steps=   91 RMS= 0.74433E-02 Markov E=    -120.504536397372     t=     1172.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19138 E=    -119.261201494156     steps=   86 RMS= 0.70099E-02 Markov E=    -120.504536397372     t=     1172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19139 E=    -120.236257981049     steps=   97 RMS= 0.68971E-02 Markov E=    -120.504536397372     t=     1172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19140 E=    -120.325034571304     steps=   69 RMS= 0.59614E-02 Markov E=    -120.504536397372     t=     1172.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19141 E=    -121.063761201259     steps=   92 RMS= 0.66749E-02 Markov E=    -120.504536397372     t=     1172.3
guidesymopt> initial guidesym value for identity orientation=    -19.75364880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06290353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75116069     iterations=     9 aa      1.37913        -2.13572       -0.872763    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.06290353     iterations=    13 aa     0.806354        -2.72992       -0.233537    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81011859     iterations=    10 aa     0.671775        -1.84396        -1.32427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00540994     iterations=    13 aa      1.40360       -0.679948         1.32747    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25587329     iterations=    11 aa     -2.40883         1.46310        -1.12372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80601470     iterations=    20 aa     0.702403        -1.82012        0.975505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74514416     iterations=    13 aa     0.667612         2.54657        0.910177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74081685     iterations=    16 aa     0.492848        -1.87945       -0.151994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22563623     iterations=    11 aa     -2.18510       -0.294404       -0.645794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13450431     iterations=     6 aa     -2.10045       -0.726538        0.884772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13450431     iterations=     8 aa     0.801254         1.20984         2.46405    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30621838     iterations=    13 aa      2.29680        0.265526       -0.672680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00540994     iterations=    10 aa    -0.611913        -1.39670        -1.16835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06290353     iterations=     9 aa    -0.302592        0.142953        0.644065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94390221     iterations=    12 aa    -0.270450         2.14501        -2.12852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17599103     iterations=    10 aa      2.06188       -0.874888        -1.24241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89944193     iterations=    14 aa      2.16808         1.50301       -0.511540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25587329     iterations=    11 aa     0.856619        0.419470E-01    -1.57342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21182647     iterations=    27 aa     -1.45700         1.66204       -0.107240    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.30621838     iterations=     7 aa     0.450476        -1.08302         2.22753    
guidesymopt> BEST orientation guidesym value     -20.30621838     for aa      2.296797367        0.2655256035       -0.6726802410     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0637612     RMS=    0.6674924181E-02
guidesymcheck> mean and sd:         0.5171004319        0.4039718646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.4176627351        2.4176627351       -3.7048896392
guidesymcheck> mean and sd:         0.5473470293        0.4324709143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9829345770        2.4336189508       -3.8137009609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19142 E=    -121.062196434750     steps=  100 RMS= 0.57710E-02 Markov E=    -121.063761201259     t=     1172.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19143 E=    -120.485435527409     steps=   61 RMS= 0.76652E-02 Markov E=    -121.062196434750     t=     1172.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19144 E=    -120.009504160176     steps=   63 RMS= 0.65136E-02 Markov E=    -121.062196434750     t=     1172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19145 E=    -121.062367217223     steps=   68 RMS= 0.54506E-02 Markov E=    -121.062196434750     t=     1172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19146 E=    -120.699246279830     steps=   71 RMS= 0.50169E-02 Markov E=    -121.062367217223     t=     1172.6
guidesymopt> initial guidesym value for identity orientation=    -19.82319706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79625405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24549546     iterations=    17 aa      1.02381       -0.271711E-01    -1.26174    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82884804     iterations=    19 aa      1.52189        -1.43079         1.29673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58070386     iterations=    14 aa      1.21390        -2.93128        -1.41977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99544883     iterations=    13 aa     -3.10636        -1.07396       -0.538861    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79625405     iterations=    22 aa      2.30711       -0.807764E-01    0.820659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13842150     iterations=    20 aa    -0.769912E-01    -1.07266        -1.93045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13842150     iterations=     9 aa     -2.31366        0.587982E-01    0.601606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99184168     iterations=    17 aa      2.44545        -2.10118       -0.993503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04841374     iterations=     9 aa     0.816031       -0.632095        0.525739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13842150     iterations=     8 aa     0.214184       -0.962643        -1.40412    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79625405     iterations=    11 aa     -1.09762       -0.193009         1.74643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04841374     iterations=    10 aa      1.25593        0.445323         2.29064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99544883     iterations=     8 aa    -0.400932        0.285117E-01     1.25786    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79625405     iterations=    12 aa    -0.827859        0.506686        0.432554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88021208     iterations=    15 aa      1.58298        0.907300        -1.83377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58070386     iterations=     8 aa    -0.533051E-01   -0.980973         1.35645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88287583     iterations=    11 aa     -2.23838        -1.07836         1.93479    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99544883     iterations=     8 aa    -0.421942       -0.736898E-01     1.73837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58070386     iterations=    13 aa     -2.76329         1.40613         1.42694    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79625405     iterations=    14 aa    -0.391525        0.902760       -0.694824    
guidesymopt> BEST orientation guidesym value     -20.79625405     for aa    -0.7704398681        -2.343854919        -1.150442339     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6992463     RMS=    0.5016892384E-02
guidesymcheck> mean and sd:         0.4224760765        0.3224495158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5839119421        1.5839119421       -3.4673615055
guidesymcheck> mean and sd:         0.4300374582        0.3298068573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19147 E=    -120.572253423526     steps=  119 RMS= 0.67635E-02 Markov E=    -120.699246279830     t=     1172.7
guidesymopt> initial guidesym value for identity orientation=    -19.85097350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89670009    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24565442     iterations=    11 aa    -0.921758         1.79860       -0.555024E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89980244     iterations=    10 aa      1.21446        0.697669       -0.281796    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59994138     iterations=    14 aa    -0.984478       -0.300823E-02    -1.52840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75948600     iterations=     7 aa     0.466296E-01    0.305463         2.61979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59239895     iterations=    11 aa     0.550044        0.441774         1.50997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16925548     iterations=    10 aa      1.69905         1.39058        -1.49460    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89670009     iterations=    14 aa     -2.06973         2.40479        0.534930E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02502125     iterations=    14 aa      1.31877         1.58598         1.60138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44639603     iterations=    13 aa     -1.51778         2.19846         1.53531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89980244     iterations=     9 aa    -0.793599        -1.60096        0.610178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02502125     iterations=     9 aa      1.75677        0.135250        0.518141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84958858     iterations=     8 aa     -1.49505       -0.243132       -0.576562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52934163     iterations=    13 aa    -0.522221         1.03983         2.60317    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78385474     iterations=    11 aa     -1.03635       -0.910442         2.67342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98578541     iterations=     9 aa     -1.72653         1.26266         1.97568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02502125     iterations=     9 aa     -1.42124       -0.345784        0.849222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59994138     iterations=    15 aa     -1.00967        0.104049        -1.72111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52934163     iterations=    12 aa    -0.414857E-01    -2.50168        0.885304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15496915     iterations=    21 aa      1.45397        -1.43163        0.725576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69050245     iterations=     8 aa      1.03993         1.55841        -1.95253    
guidesymopt> BEST orientation guidesym value     -20.78385474     for aa     -1.036351090       -0.9104421097         2.673420105     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5722534     RMS=    0.6763515848E-02
guidesymcheck> mean and sd:         0.4194922232        0.3554671004 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.5132660367        1.5132660367       -3.6786821920
      61        1.8604429094        1.8604429094       -3.7816067863
guidesymcheck> suggest replacing atom       61 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19148 E=     -119.0769380221 steps=   51 RMS= 0.74897E-02                               t=     1172.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19149 E=     -120.2854188039 steps=   70 RMS= 0.77290E-02                               t=     1172.8
guidesymcheck> mean and sd:         0.4390964266        0.3967448422 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.9255115396        2.0330230085       -3.2375233241
      54        2.0254969746        2.6818574703       -3.4369433974
guidesymcheck> suggest replacing atom       54 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19150 E=     -119.7361081608 steps=   62 RMS= 0.76366E-02                               t=     1172.8
guidesymcheck> suggest replacing atom       23 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19151 E=     -119.2574355536 steps=   67 RMS= 0.70918E-02                               t=     1172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19152 E=    -120.347779404342     steps=  117 RMS= 0.67526E-02 Markov E=    -120.572253423526     t=     1172.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19153 E=    -120.142196455976     steps=  105 RMS= 0.67219E-02 Markov E=    -120.572253423526     t=     1173.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19154 E=    -119.487257621545     steps=  119 RMS= 0.79524E-02 Markov E=    -120.572253423526     t=     1173.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19155 E=    -120.501292697378     steps=   73 RMS= 0.70033E-02 Markov E=    -120.572253423526     t=     1173.1
guidesymopt> initial guidesym value for identity orientation=    -19.87133287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98270339    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68084383     iterations=    12 aa      2.39574       -0.975996        -1.16529    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95557565     iterations=    12 aa     0.872850        -2.05184       -0.455056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55045532     iterations=    15 aa      1.93013        -2.25459         1.27852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58915040     iterations=    12 aa    -0.889436       -0.558281       -0.161323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11477579     iterations=    22 aa    -0.717918        0.973282        0.748537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68084383     iterations=    16 aa     0.568674         2.22833        0.524651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21218937     iterations=    14 aa    -0.744703         1.70853        0.161191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82555678     iterations=    16 aa      1.77080       -0.327113        0.914189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00894952     iterations=     7 aa     0.313353        -1.74350        -1.98487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75203574     iterations=     7 aa     0.490346       -0.535538        -1.64469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75203574     iterations=    17 aa     -2.18985        -1.30550        0.416045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79202351     iterations=     8 aa      2.49925        0.457707        0.369293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68084383     iterations=     9 aa    -0.999682        0.929974        -2.83954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03245579     iterations=    10 aa    -0.977641       -0.969760        0.963258E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01207900     iterations=    10 aa     -1.26348       -0.913742       -0.872268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95573918     iterations=    14 aa    -0.498260E-01    0.271641         2.01349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43183015     iterations=    12 aa     -2.05152        -2.15153         1.75507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88582353     iterations=    16 aa    -0.838348        -1.00362       -0.944849    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95557565     iterations=     9 aa      2.05915         1.77016         1.38855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76550123     iterations=    10 aa      2.16177        0.288210        -1.34427    
guidesymopt> BEST orientation guidesym value     -20.95557565     for aa      2.059149073         1.770164083         1.388553558     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5012927     RMS=    0.7003270115E-02
guidesymcheck> mean and sd:         0.4301606577        0.4013998225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.3736446181        2.3736446181       -3.0508639074
guidesymcheck> mean and sd:         0.3976598252        0.3173585022 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.3877392464        1.9295308889       -3.8156997075
      61        1.5520154378        1.7232499837       -3.8140559056
guidesymcheck> suggest replacing atom       61 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19156 E=     -119.4502826556 steps=   88 RMS= 0.74277E-02                               t=     1173.2
guidesymcheck> suggest replacing atom       11 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19157 E=     -120.2852632205 steps=   65 RMS= 0.61883E-02                               t=     1173.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19158 E=    -120.301515052311     steps=  108 RMS= 0.77196E-02 Markov E=    -120.501292697378     t=     1173.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19159 E=    -119.390995991700     steps=   87 RMS= 0.61100E-02 Markov E=    -120.501292697378     t=     1173.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19160 E=    -119.774929048106     steps=  130 RMS= 0.68052E-02 Markov E=    -120.501292697378     t=     1173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19161 E=    -119.687419946729     steps=   76 RMS= 0.69937E-02 Markov E=    -120.501292697378     t=     1173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19162 E=    -119.103959429190     steps=   81 RMS= 0.75235E-02 Markov E=    -120.501292697378     t=     1173.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19163 E=    -120.314429633792     steps=  165 RMS= 0.73271E-02 Markov E=    -120.501292697378     t=     1173.6
guidesymopt> initial guidesym value for identity orientation=    -20.07053272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96937645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80531770     iterations=    11 aa     0.263323        -1.95858        -2.16010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05569356     iterations=    13 aa    -0.562607        0.166893         3.00135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03604048     iterations=    13 aa     -1.20821         1.31307         1.37651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41622895     iterations=    19 aa    -0.231754        -1.27824        -2.02485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33084369     iterations=    18 aa     -1.60890        -2.50590         1.45086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69863331     iterations=     8 aa     -1.65149        0.139999         1.30973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86207697     iterations=    13 aa     -2.59104         1.35357        -1.14188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24864034     iterations=    18 aa    -0.805181         2.41219         1.04502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80531770     iterations=     8 aa     -1.10002         1.51948        -1.36475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05569356     iterations=     7 aa     -3.00937        0.166294       -0.578102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03604048     iterations=    10 aa     0.279104        -1.54876        0.542214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17323409     iterations=    15 aa      3.09632        0.430450        -1.62044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15427950     iterations=    30 aa     0.746170         2.03728        0.781309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05569356     iterations=     9 aa     -2.49613        -1.37654       -0.407495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92326185     iterations=    11 aa     0.971294        0.232453E-01     2.57945    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96937645     iterations=     9 aa      2.35430        0.592341         1.05267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09630349     iterations=    15 aa      2.97917       -0.978017       -0.487367E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17323409     iterations=    10 aa      1.58478         1.91169        -1.31256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09630349     iterations=    14 aa    -0.438215E-01    0.359652E-01    -3.52374    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96937645     iterations=    11 aa    -0.361199        0.908754       -0.801178    
guidesymopt> BEST orientation guidesym value     -20.96937645     for aa      2.336689151        0.9143522577E-01    0.8595179223     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3144296     RMS=    0.7327094847E-02
guidesymcheck> mean and sd:         0.3640211811        0.3047183977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3145888558        1.3145888558       -3.5018026511
guidesymcheck> mean and sd:         0.3847480054        0.3286142143 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19164 E=    -119.730085434142     steps=  132 RMS= 0.73994E-02 Markov E=    -120.314429633792     t=     1173.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19165 E=    -119.096410407703     steps=   99 RMS= 0.69051E-02 Markov E=    -120.314429633792     t=     1173.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19166 E=    -120.529650224557     steps=  145 RMS= 0.66639E-02 Markov E=    -120.314429633792     t=     1173.8
guidesymopt> initial guidesym value for identity orientation=    -19.99699845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45601029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94559188     iterations=     9 aa      1.22889        -1.22876         1.49821    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05584521     iterations=    13 aa    -0.942215        -1.10989         2.89073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26012435     iterations=    19 aa     0.951771E-01     2.39875        0.730999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94888971     iterations=    14 aa     -1.98416        -1.96969        0.852615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06416529     iterations=     9 aa     0.216619E-03    -2.83917       -0.555222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89924782     iterations=     6 aa     -1.23164         1.07540         1.79218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97302065     iterations=     6 aa    -0.483293        -1.91037         2.04568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47231121     iterations=    14 aa     0.838805       -0.440174        0.455644    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05584521     iterations=    10 aa      1.90356        -1.14251        0.239865    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05584521     iterations=    10 aa      1.78865         2.25487         1.44210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04976561     iterations=     9 aa      1.84996         1.77452       -0.182621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45601029     iterations=     7 aa     -1.24578        -1.70607        0.211542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47231121     iterations=     9 aa     0.283607       -0.942254        -1.01277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26012435     iterations=    16 aa    -0.154019         2.43214        0.823722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94559188     iterations=     5 aa     0.442610         1.55767       -0.147851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94559188     iterations=    10 aa      1.52927        -1.02846         1.76998    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05584521     iterations=    12 aa    -0.848634        0.416483        0.556981    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05584521     iterations=    11 aa    -0.201834        0.967308        -1.12235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26012435     iterations=    11 aa     0.404825       -0.989998         2.13773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26012435     iterations=    13 aa    -0.768670         2.42510         1.02402    
guidesymopt> BEST orientation guidesym value     -21.05584521     for aa    -0.8486338504        0.4164832157        0.5569808247     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5296502     RMS=    0.6663903993E-02
guidesymcheck> mean and sd:         0.3728328587        0.3009855934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3438048379        0.2563543529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.1808916727        1.4863162776       -2.7341464912
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19167 E=    -119.986298940671     steps=   64 RMS= 0.52885E-02 Markov E=    -120.529650224557     t=     1173.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19168 E=    -120.530157010293     steps=   63 RMS= 0.52897E-02 Markov E=    -120.529650224557     t=     1173.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19169 E=    -118.701876192600     steps=  107 RMS= 0.65334E-02 Markov E=    -120.530157010293     t=     1174.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19170 E=    -120.336112276275     steps=   98 RMS= 0.67392E-02 Markov E=    -120.530157010293     t=     1174.1
guidesymopt> initial guidesym value for identity orientation=    -20.37216792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40731342    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52635985     iterations=    14 aa    -0.569018        -2.05261        0.538761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46761384     iterations=    13 aa    -0.333180       -0.771011        0.250552    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52635985     iterations=     6 aa    -0.613575E-01     1.15897         1.38364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15084228     iterations=    10 aa     -1.01137        0.812518         1.59819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24554783     iterations=     8 aa     -1.43516        0.691620       -0.913493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34357535     iterations=     8 aa    -0.558473       -0.218129       -0.521012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46761384     iterations=     9 aa      2.50588        -1.30668        -1.25563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21467201     iterations=    15 aa     -1.29119         1.72632         1.73819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46761384     iterations=    15 aa      2.40821        0.485820       -0.807425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40731342     iterations=    12 aa     0.460216E-01    0.227122E-01     2.98544    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90454405     iterations=    16 aa     0.505561         2.41181        -1.47779    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90454405     iterations=     8 aa     -2.09413       -0.385164        0.793726    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90454405     iterations=    11 aa    -0.188837E-01     2.32690        -1.28542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53536413     iterations=    18 aa     -2.25820        0.747712        -1.52414    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15084228     iterations=     9 aa     0.323872         1.10701       -0.474267    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17170352     iterations=    17 aa      2.19014       -0.624430        0.509446    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52635985     iterations=    12 aa     0.979140        0.467936       -0.734996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15864758     iterations=    13 aa     -1.30982        0.354714        -2.02405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27776150     iterations=    14 aa     0.993405         1.31200         1.11506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53536413     iterations=    13 aa      1.44607       -0.472379        -2.18073    
guidesymopt> BEST orientation guidesym value     -21.17170352     for aa      2.190143372       -0.6244302797        0.5094457558     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3361123     RMS=    0.6739214000E-02
guidesymcheck> mean and sd:         0.4072611820        0.4150972681 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.6728395417        1.6728395417       -3.9233848591
      31        2.0425028247        2.0425028247       -3.3627080013
guidesymcheck> suggest replacing atom       31 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19171 E=     -119.4734298874 steps=   64 RMS= 0.45686E-02                               t=     1174.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19172 E=     -120.3753570458 steps=  100 RMS= 0.71652E-02                               t=     1174.2
guidesymcheck> mean and sd:         0.4119579914        0.4326135185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.4250054282        2.4590448471       -3.5922580728
guidesymcheck> new minimum improves the energy from     -120.3361123     to     -120.3753570    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19173 E=    -120.364435865631     steps=  107 RMS= 0.71842E-02 Markov E=    -120.375357045826     t=     1174.2
guidesymopt> initial guidesym value for identity orientation=    -20.20566883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57921873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21912528     iterations=     9 aa      2.11140        0.284434       -0.199062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27138673     iterations=     8 aa    -0.943271E-01   -0.335687         2.70744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27138673     iterations=     7 aa     0.830780        -2.92015       -0.360255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21965674     iterations=    19 aa     -2.39907       -0.229861        -1.66745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50900671     iterations=    24 aa     0.994443E-01    -2.19939         2.17108    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78657534     iterations=     8 aa     -1.20595         1.62478       -0.325797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50900671     iterations=    11 aa      1.38947        0.791137        0.686013    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35933307     iterations=    26 aa      2.34851       -0.123633        0.719482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18349840     iterations=    10 aa     -1.12406       -0.357846         1.13664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38830195     iterations=     9 aa     -1.57204         1.72520         1.95172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21965674     iterations=    15 aa    -0.670967         1.11560         1.08971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50438567     iterations=    10 aa     0.525937         2.03125         1.82951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57921873     iterations=    16 aa     -1.78935         1.29168        0.776173E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27138673     iterations=    13 aa      2.71434         1.04973        0.154693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50438567     iterations=    12 aa     0.525129         2.03180         1.83002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25634942     iterations=    11 aa      2.83475        -1.16160       -0.910443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78657534     iterations=    14 aa    -0.175722        -1.32347        -1.79505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55859561     iterations=    12 aa      1.09864        0.390820E-01    -1.52655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77487086     iterations=    13 aa     -1.55204         1.24277        0.273943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34655677     iterations=    16 aa      2.49236         1.72164       -0.170745    
guidesymopt> BEST orientation guidesym value     -21.35933307     for aa      2.348506069       -0.1236332842        0.7194815316     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3644359     RMS=    0.7184238140E-02
guidesymcheck> mean and sd:         0.3660981841        0.3242460262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3954145918        1.3954145918       -3.8880370980
guidesymcheck> mean and sd:         0.3541648146        0.2939590766 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19174 E=    -119.683802695391     steps=   65 RMS= 0.69166E-02 Markov E=    -120.364435865631     t=     1174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19175 E=    -120.364967560315     steps=   64 RMS= 0.66722E-02 Markov E=    -120.364435865631     t=     1174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19176 E=    -119.584732536214     steps=  100 RMS= 0.68147E-02 Markov E=    -120.364967560315     t=     1174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19177 E=    -120.364426151071     steps=   73 RMS= 0.74057E-02 Markov E=    -120.364967560315     t=     1174.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19178 E=    -120.253178970216     steps=  151 RMS= 0.73946E-02 Markov E=    -120.364426151071     t=     1174.5
guidesymopt> initial guidesym value for identity orientation=    -20.19142803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84177815    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36289420     iterations=    10 aa      2.12466       -0.828392        0.386829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42444760     iterations=     7 aa    -0.222262        0.335374         1.52787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84177815     iterations=     8 aa      1.29197        0.837440         2.45491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30573150     iterations=    10 aa      1.40783         1.63722        0.604617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48888533     iterations=     6 aa     0.867676E-01   -0.766489         1.99628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48888533     iterations=     8 aa      2.41965        0.714349       -0.293234    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36289420     iterations=    13 aa    -0.969763        0.469763E-02     1.35578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70315572     iterations=     9 aa      2.32383        0.540403        -2.07829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47285563     iterations=    13 aa     -1.52507       -0.466873        0.392380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43737732     iterations=    10 aa     0.824017        -1.82206         2.22023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20049317     iterations=    12 aa     0.179188        -1.65477         1.17497    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36289420     iterations=    17 aa    -0.952621        0.690320E-01     1.23169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25174078     iterations=    14 aa     0.609084        0.413309        -1.22427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36416443     iterations=    11 aa      1.96670        0.911401         1.79787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70276540     iterations=    20 aa      2.58104       -0.881060        -1.23126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30106683     iterations=     6 aa    -0.588312         1.37493        -1.53123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96547045     iterations=    29 aa     0.975487        0.959442         2.47239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13484871     iterations=    12 aa    -0.742792        0.471138         1.20044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73564415     iterations=     6 aa     -2.21135        0.657931        0.572713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21367028     iterations=     7 aa     -1.15096         2.89736       -0.274612E-01
guidesymopt> BEST orientation guidesym value     -21.36289420     for aa    -0.9526207398        0.6903200888E-01     1.231689214     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2531790     RMS=    0.7394567528E-02
guidesymcheck> mean and sd:         0.3783662445        0.3566704632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9768646491        1.9768646491       -3.7589306784
guidesymcheck> mean and sd:         0.3768887357        0.3284857046 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19179 E=    -119.856623618677     steps=   86 RMS= 0.65312E-02 Markov E=    -120.253178970216     t=     1174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19180 E=    -120.189319197433     steps=   78 RMS= 0.75751E-02 Markov E=    -120.253178970216     t=     1174.7
guidesymopt> initial guidesym value for identity orientation=    -20.22242803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06966715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47589659     iterations=     7 aa     0.518415        0.309807         1.22393    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06966715     iterations=     9 aa     -1.11230         1.87926       -0.497383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32818454     iterations=     9 aa    -0.134835       -0.171896        0.892063    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06966715     iterations=    10 aa     -2.24377       -0.186475        0.782355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75107760     iterations=    18 aa     0.170849E-01   -0.872657        0.946490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54100002     iterations=     7 aa      1.67180       -0.596261       -0.143888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47589659     iterations=     9 aa     0.569484E-01    0.889783         3.06685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80345047     iterations=    14 aa      1.24584       -0.291288        -1.91361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80345047     iterations=     5 aa     0.289608         1.06054        0.821638    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06966715     iterations=     9 aa     0.882991       -0.473866        0.208318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73718753     iterations=    13 aa      1.64140       -0.401746         1.69598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75107760     iterations=    28 aa    -0.958435       -0.138879        -1.75882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32818454     iterations=     8 aa    -0.227146E-01   -0.251992         2.03715    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31466312     iterations=    25 aa      1.06502        -2.01912       -0.369866    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31466312     iterations=    11 aa     -1.00721       -0.445407         2.12242    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31466312     iterations=    14 aa      1.09918         2.97306         1.39464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25423336     iterations=    18 aa      1.57190        -2.75951        0.336629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73718753     iterations=     7 aa      2.29009        0.615104        -2.06708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80345047     iterations=    14 aa      1.42040        -2.07149         1.43452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51750513     iterations=    25 aa     0.721897        -1.80286        -1.83770    
guidesymopt> BEST orientation guidesym value     -21.31466312     for aa      1.099177958         2.973056712         1.394637517     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1893192     RMS=    0.7575110141E-02
guidesymcheck> mean and sd:         0.4068018901        0.3390078966 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5485114433        1.5485114433       -3.8656803379
guidesymcheck> mean and sd:         0.4188220387        0.4064333044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3980451799        3.9465566232       -3.8656803379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19181 E=    -120.016339871967     steps=   68 RMS= 0.67255E-02 Markov E=    -120.189319197433     t=     1174.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19182 E=    -119.519098441617     steps=  101 RMS= 0.74583E-02 Markov E=    -120.189319197433     t=     1174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19183 E=    -118.611916641230     steps=  108 RMS= 0.48729E-02 Markov E=    -120.189319197433     t=     1174.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19184 E=    -119.023494046235     steps=  142 RMS= 0.60182E-02 Markov E=    -120.189319197433     t=     1175.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19185 E=    -120.374590666482     steps=   93 RMS= 0.70563E-02 Markov E=    -120.189319197433     t=     1175.0
guidesymopt> initial guidesym value for identity orientation=    -20.07484671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19535072    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30357415     iterations=    15 aa    -0.165917        -2.41483       -0.926320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78217495     iterations=     9 aa     -2.22849        0.561007E-01    0.663073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78217495     iterations=    10 aa    -0.894763        -1.22084        -2.80131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72942663     iterations=    27 aa    -0.411505         1.67561       -0.649597E-03
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30357415     iterations=    19 aa      2.20572       -0.594802        0.507710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19535072     iterations=    21 aa    -0.128021       -0.163027        0.808808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01855390     iterations=    12 aa     -2.01405       -0.151264        -1.40041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15439497     iterations=    15 aa     -2.38885        0.986179       -0.181210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69998814     iterations=     8 aa    -0.696752         1.16153         2.26392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40945831     iterations=    10 aa      1.57886         1.14100         1.22456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72942663     iterations=    21 aa     -2.23646       -0.138583        -2.57504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53414821     iterations=     9 aa     0.628086       -0.897187         2.17089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63947465     iterations=     9 aa    -0.192459        -1.21380        -1.53961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78217495     iterations=     7 aa    -0.176385        -1.19389        -2.00033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72942663     iterations=    21 aa      1.63739       -0.396483         1.74632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63947465     iterations=    12 aa    -0.416081         2.06754       -0.627681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99371078     iterations=    12 aa     0.247211         1.53312        0.762238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53414821     iterations=     8 aa      2.22594        0.802378       -0.674510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15302425     iterations=     8 aa      1.93951         2.14018       -0.451453    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30357415     iterations=    15 aa    -0.259111        0.917397        -1.03667    
guidesymopt> BEST orientation guidesym value     -21.30357415     for aa      2.205722396       -0.5948024764        0.5077101771     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3745907     RMS=    0.7056269121E-02
guidesymcheck> mean and sd:         0.3751414661        0.3234631193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4161978764        1.4161978764       -3.2169825100
guidesymcheck> mean and sd:         0.3843316554        0.3314111066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19186 E=    -121.086040288544     steps=   85 RMS= 0.67095E-02 Markov E=    -120.374590666482     t=     1175.1
guidesymopt> initial guidesym value for identity orientation=    -19.97096173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30937165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46141710     iterations=     7 aa      1.03216        0.297414         1.60460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13431260     iterations=    10 aa      1.46164         1.39079        -1.44271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87341105     iterations=    13 aa     -2.62864         1.22978        0.293559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13431260     iterations=    10 aa      1.71276       -0.213423         1.95177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98029598     iterations=     8 aa    -0.674380E-03   -0.338849E-01     2.37964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01947326     iterations=    10 aa      1.71105        0.362155       -0.841377E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01947326     iterations=    16 aa     -1.40274        0.360052       -0.856119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27417966     iterations=    10 aa     0.429860       -0.934169         1.88067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13431260     iterations=     7 aa     -1.78373       -0.645941        -2.26847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25516435     iterations=    10 aa     -1.14423        -1.11001        -2.63309    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.46141710     iterations=    11 aa     0.642922         1.47481         3.07428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41332100     iterations=    14 aa     -1.96042       -0.944551       -0.416405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88247487     iterations=    10 aa    -0.612991         2.65471        0.589727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30937165     iterations=    12 aa      2.27357        -1.18234        -1.58111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29715629     iterations=     9 aa    -0.794110         1.82600       -0.287071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29715629     iterations=    11 aa    -0.420831         1.97694       -0.543312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30937165     iterations=     9 aa    -0.416017        -1.04093        0.398902    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85680668     iterations=    18 aa    -0.647371        -1.74133         2.30554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94181069     iterations=    12 aa     -1.21985        0.495522       -0.876670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10762972     iterations=    14 aa     -1.36628         2.00681        0.847997    
guidesymopt> BEST orientation guidesym value     -20.46141710     for aa     0.6429218104         1.474812255         3.074282788     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0860403     RMS=    0.6709538123E-02
guidesymcheck> mean and sd:         0.4925851660        0.3655508501 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7471982661        1.7471982661       -3.6164519807
guidesymcheck> mean and sd:         0.4925247763        0.3593461050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7759735862        3.2354099977       -3.6822838145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19187 E=    -120.171759678610     steps=   81 RMS= 0.42406E-02 Markov E=    -121.086040288544     t=     1175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19188 E=    -120.432055055741     steps=   66 RMS= 0.67385E-02 Markov E=    -121.086040288544     t=     1175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19189 E=    -120.242267346883     steps=  103 RMS= 0.79133E-02 Markov E=    -121.086040288544     t=     1175.3
guidesymopt> initial guidesym value for identity orientation=    -20.31032255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37490211    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99055625     iterations=    25 aa      1.23952       -0.734053        -2.48408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42285670     iterations=     6 aa    -0.549234        0.476704        -1.06011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27167855     iterations=     9 aa    -0.280940        0.323427         1.48555    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84376326     iterations=    12 aa     -1.75209         1.29516       -0.588116E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.76108009     iterations=     9 aa    -0.590067        0.721305       -0.261809    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96031530     iterations=    11 aa     0.893815         2.11422        0.199004    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.76108009     iterations=     8 aa    -0.141154        0.990946        -1.26447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99055625     iterations=    14 aa      1.00160        0.406191       -0.896352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46116554     iterations=    10 aa     0.728642        -2.24478        -1.72336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52679660     iterations=    16 aa     -1.78189        0.739664         1.31233    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96031530     iterations=    15 aa     -1.03486        0.128610        -2.04488    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.76108009     iterations=     9 aa    -0.364068        0.885427       -0.808255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96031530     iterations=    22 aa     -1.13293         2.27114         1.00449    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.76108009     iterations=    10 aa      2.35117        0.941524E-01    0.832479    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.76108009     iterations=    12 aa    -0.724382        0.582676        0.123291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99055625     iterations=    11 aa      1.18757       -0.454683E-01    -1.64870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16080897     iterations=    10 aa     0.621406E-01    -1.05592         2.45170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19009586     iterations=    17 aa    -0.612746E-01    -1.81852        0.663415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43808850     iterations=    12 aa     0.238632        -1.92728        0.347603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47789873     iterations=     7 aa     0.621580        -1.24032       -0.194900E-01
guidesymopt> BEST orientation guidesym value     -21.76108009     for aa    -0.1411541557        0.9909460101        -1.264468601     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2422673     RMS=    0.7913269913E-02
guidesymcheck> mean and sd:         0.3194829814        0.2814597122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.2407070629        1.2407070629       -3.3724737928
guidesymcheck> mean and sd:         0.3476874236        0.3496256013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8242880279        2.6360781194       -3.6231948849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19190 E=    -120.865935428257     steps=   96 RMS= 0.71577E-02 Markov E=    -120.242267346883     t=     1175.4
guidesymopt> initial guidesym value for identity orientation=    -20.17394762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62247004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28659018     iterations=    10 aa     -2.32669       -0.453009         1.96418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48279952     iterations=    18 aa      2.21442         1.41956         1.24832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28659018     iterations=    12 aa    -0.390014         1.71270       -0.260354E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24163032     iterations=    16 aa     -1.31379        -1.65786         1.81402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12389077     iterations=    11 aa    -0.174682E-01    -1.91350        0.153479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20547946     iterations=    14 aa     0.771924        -1.17728       -0.966959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14099548     iterations=    17 aa      1.97208        -1.38113        0.690922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32653570     iterations=    13 aa     0.832696        0.531471       -0.395180E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64612859     iterations=     8 aa      1.95324         1.31857       -0.474535    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48279952     iterations=     7 aa     0.119165        -2.36433       -0.820720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13040748     iterations=    10 aa    -0.682077         1.44946        -1.83434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64137633     iterations=    12 aa     0.728373        0.695928       -0.175882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31951448     iterations=     8 aa     0.403148         1.97696         1.55499    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.48279952     iterations=    10 aa     0.550971         1.07773        -2.37671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19801175     iterations=    13 aa    -0.309870E-02    0.595891E-01    -3.04635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44825957     iterations=    13 aa    -0.801906       -0.694529       -0.447573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26919277     iterations=    15 aa     -1.50034         1.04935        0.677295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64137633     iterations=     7 aa     0.824714        0.591235       -0.432777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31951448     iterations=    12 aa     0.550049         1.89362         1.45259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64137633     iterations=     9 aa     0.379896        0.950162        0.605549    
guidesymopt> BEST orientation guidesym value     -21.48279952     for aa     0.1191649736        -2.364329044       -0.8207195047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8659354     RMS=    0.7157681159E-02
guidesymcheck> mean and sd:         0.3671884986        0.3461576777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4844453689        1.4844453689       -3.6510346448
guidesymcheck> mean and sd:         0.3401104051        0.2856272072 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19191 E=    -120.650008001033     steps=   92 RMS= 0.74499E-02 Markov E=    -120.865935428257     t=     1175.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19192 E=    -120.815852611616     steps=   87 RMS= 0.52639E-02 Markov E=    -120.865935428257     t=     1175.5
guidesymopt> initial guidesym value for identity orientation=    -20.18600194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29708452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68539261     iterations=    13 aa      1.49505         1.78558       -0.423859    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68539261     iterations=    23 aa      1.22842         1.95416       -0.286619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27157886     iterations=    15 aa    -0.292734E-01     1.02580        -1.48506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13295303     iterations=    11 aa     -1.22955       -0.138198       -0.143086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04481801     iterations=     6 aa      1.38804         1.06287        -1.77071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54029386     iterations=     9 aa      2.35984         1.98164        -1.47615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22906436     iterations=    14 aa      2.71289        -1.61093       -0.118998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45473869     iterations=    11 aa    -0.507222         1.10726         2.09172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19331811     iterations=    11 aa    -0.333519         1.68912       -0.811899E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15026854     iterations=    18 aa    -0.192446         2.21800         1.98616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54029386     iterations=     9 aa     0.334307         2.49269        -1.15066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10545130     iterations=    12 aa     0.667953         2.61359       -0.223155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94250242     iterations=     8 aa     -1.52952        0.924839         2.14201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22906436     iterations=    12 aa     -2.39829         1.98363        0.112173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94184513     iterations=     7 aa      2.12779        0.382646        -1.73447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29708452     iterations=    11 aa    -0.124625E-01     1.18112         1.90560    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27157886     iterations=    11 aa    -0.166040        0.978712        -1.23090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94632711     iterations=    12 aa    -0.298426E-01    0.435311        0.521681    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27157886     iterations=    12 aa      2.17473         1.50112         1.28278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85870739     iterations=    13 aa      1.23526        0.650031E-01     2.42531    
guidesymopt> BEST orientation guidesym value     -21.27157886     for aa      2.174729705         1.501121068         1.282779111     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8158526     RMS=    0.5263893245E-02
guidesymcheck> mean and sd:         0.3787577578        0.3643619942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6043244202        1.6043244202       -3.7586668956
guidesymcheck> mean and sd:         0.3674538705        0.3266855699 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19193 E=    -120.031465040955     steps=  137 RMS= 0.77105E-02 Markov E=    -120.815852611616     t=     1175.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19194 E=    -120.140573470052     steps=  124 RMS= 0.75801E-02 Markov E=    -120.815852611616     t=     1175.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19195 E=    -119.108811468115     steps=  129 RMS= 0.67089E-02 Markov E=    -120.815852611616     t=     1175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19196 E=    -120.024712851494     steps=   96 RMS= 0.74336E-02 Markov E=    -120.815852611616     t=     1175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19197 E=    -120.247004830425     steps=   57 RMS= 0.66780E-02 Markov E=    -120.815852611616     t=     1175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19198 E=    -120.756765286706     steps=   84 RMS= 0.60541E-02 Markov E=    -120.815852611616     t=     1175.9
guidesymopt> initial guidesym value for identity orientation=    -20.36757600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45200852    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87165599     iterations=    16 aa      2.68202        -1.22662        -1.31135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67413584     iterations=     9 aa     -1.01555         1.03448         2.58029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16493619     iterations=     9 aa    -0.148776         2.00960         1.65329    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.45782766     iterations=     8 aa    -0.973421       -0.847275         2.61211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25954192     iterations=    14 aa      1.13788         1.76802         1.10629    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49899930     iterations=     8 aa    -0.124898E-01    -1.20035        -1.22526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67413584     iterations=    10 aa     0.765929        -2.24288         1.12806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37582104     iterations=    11 aa     -1.14330        -1.91358        0.571579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15667000     iterations=    10 aa     -2.16878       -0.302286        0.390319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67413584     iterations=     8 aa    -0.506357         1.13309         1.99007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37068232     iterations=    15 aa      1.55367         1.53826        -1.53913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45200852     iterations=    12 aa     0.912573        -3.04753       -0.877334E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67413584     iterations=    10 aa    -0.293512        -2.17414        0.647175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52386527     iterations=     8 aa     0.958206        -1.07397         2.41766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87165599     iterations=    24 aa      2.68392       -0.161208        -1.16076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37068232     iterations=    17 aa     -1.91875        0.628956         1.17197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45200852     iterations=    12 aa    -0.699095E-01   -0.219806E-01    -1.24749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23206904     iterations=    10 aa     0.184023        0.877514        0.232964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32048760     iterations=    11 aa     0.800143        -1.42797        0.634817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87165599     iterations=    25 aa    -0.259825       -0.799799        0.175034E-01
guidesymopt> BEST orientation guidesym value     -21.45782766     for aa    -0.9734206494       -0.8472754394         2.612105272     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7567653     RMS=    0.6054052213E-02
guidesymcheck> mean and sd:         0.3489023643        0.2993427725 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3636833643        0.3375246235 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3974386697        2.4234873742       -3.5098788925
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19199 E=    -120.756457265107     steps=   58 RMS= 0.57634E-02 Markov E=    -120.756765286706     t=     1176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19200 E=    -120.395183646697     steps=  100 RMS= 0.75319E-02 Markov E=    -120.756457265107     t=     1176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19201 E=    -119.682034471046     steps=   57 RMS= 0.72411E-02 Markov E=    -120.756457265107     t=     1176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19202 E=    -120.422033711679     steps=   94 RMS= 0.56387E-02 Markov E=    -120.756457265107     t=     1176.1
guidesymopt> initial guidesym value for identity orientation=    -20.13894624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53504034    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53504034     iterations=    15 aa    -0.414348E-01     1.01910         1.54109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07657446     iterations=    23 aa      1.06793        0.172612        -2.00521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37156515     iterations=    17 aa      2.07573        0.750173        -2.00498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22391887     iterations=    15 aa      1.37776         2.16724        0.949224    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28304851     iterations=    12 aa    -0.331457        0.910139       -0.947177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66149042     iterations=    13 aa    -0.700843         2.20580       -0.719467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78026902     iterations=    18 aa    -0.782893       -0.540463        -1.25764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28304851     iterations=     7 aa     -1.70448        -2.18548        -1.38774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34155068     iterations=    12 aa     0.416091        0.274256        0.669162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32336248     iterations=    19 aa      1.68812        0.282228         2.23310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78026902     iterations=    14 aa     0.476710       -0.855850         1.48238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16140916     iterations=    24 aa      2.74829        -1.44948       -0.631124E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37156515     iterations=    11 aa     -1.85014        0.542978         1.53621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45062435     iterations=    18 aa     -1.63492         1.29455        0.184713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32336248     iterations=    16 aa      1.68427        0.266874         2.22089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05666724     iterations=    21 aa     0.256063       -0.148380        0.261975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48956348     iterations=    28 aa    -0.695973         1.09070         2.23322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90460816     iterations=     8 aa    -0.144059         1.71500         1.04895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78026902     iterations=    40 aa     -1.32726        0.588018        -3.04183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16140916     iterations=    22 aa    -0.523911E-01   -0.957757E-02   -0.419713    
guidesymopt> BEST orientation guidesym value     -21.28304851     for aa     -1.704478949        -2.185477110        -1.387735461     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4220337     RMS=    0.5638730349E-02
guidesymcheck> mean and sd:         0.4000070108        0.3879210762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7133400560        1.7133400560       -3.4939404375
guidesymcheck> mean and sd:         0.3697517303        0.3128946433 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19203 E=    -120.032603427714     steps=   85 RMS= 0.75922E-02 Markov E=    -120.422033711679     t=     1176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19204 E=    -120.422883024836     steps=   64 RMS= 0.67063E-02 Markov E=    -120.422033711679     t=     1176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19205 E=    -120.261964775055     steps=  131 RMS= 0.58626E-02 Markov E=    -120.422883024836     t=     1176.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19206 E=    -120.340360605366     steps=  100 RMS= 0.64683E-02 Markov E=    -120.422883024836     t=     1176.4
guidesymopt> initial guidesym value for identity orientation=    -20.16815472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28689369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09347415     iterations=    27 aa     0.880793       -0.275325         2.14551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18986774     iterations=     7 aa     0.643115         1.14276        -1.99429    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64916768     iterations=    15 aa    -0.446631         1.07328         2.36680    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65163336     iterations=     8 aa     -1.92404        -1.75076         1.28738    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64916768     iterations=     8 aa     0.981209E-01    0.971686         1.47840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29689576     iterations=     7 aa     0.801496E-02    -1.43603        0.164874    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65830340     iterations=    12 aa    -0.783416       -0.489024       -0.755741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64916768     iterations=    20 aa     0.978545       -0.207190        -1.63673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34864903     iterations=    15 aa      1.64646       -0.642873       -0.359590    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65830340     iterations=    12 aa    -0.322029       -0.849211        0.454482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65163336     iterations=    10 aa     -2.24765       -0.800725        0.966033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38248646     iterations=    13 aa     0.135525         2.20963       -0.752433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10902711     iterations=     8 aa      1.01159        0.923516        -1.41408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29689576     iterations=    10 aa    -0.635539        -1.31448       -0.583209    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94756907     iterations=    14 aa      2.09786         1.67953         1.28367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62988151     iterations=    16 aa      1.14435        0.780482E-01    -1.44514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64916768     iterations=    15 aa     0.279516        0.889982         1.10334    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94756907     iterations=    10 aa     0.728101         1.06912        -2.64424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19360535     iterations=    11 aa      2.34153       -0.325916       -0.965589E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64916768     iterations=    13 aa     0.247324        0.906733         1.17362    
guidesymopt> BEST orientation guidesym value     -20.94756907     for aa     0.7281010594         1.069118902        -2.644241405     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3403606     RMS=    0.6468297229E-02
guidesymcheck> mean and sd:         0.4607634644        0.3670106009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7918293449        1.7918293449       -3.0696608862
guidesymcheck> mean and sd:         0.4611045648        0.3762339927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6542916266        1.9859488921       -3.2760982367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19207 E=    -119.674167221367     steps=   76 RMS= 0.60871E-02 Markov E=    -120.340360605366     t=     1176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19208 E=    -120.349590048923     steps=   62 RMS= 0.41341E-02 Markov E=    -120.340360605366     t=     1176.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17066038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94647087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28037980     iterations=     9 aa     -1.03945        -1.10953        -1.08225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63962853     iterations=    19 aa      2.48056       -0.153541        -1.02300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17606623     iterations=    15 aa     -1.03879        0.938699         1.81254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64280240     iterations=    13 aa     -1.96185        -1.11475       -0.163534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98408533     iterations=     5 aa     0.342284        0.210528        -1.39140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60455579     iterations=    16 aa     0.922648       -0.218153        0.600814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63962853     iterations=    40 aa      2.23386        0.702583       -0.690254    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20390074     iterations=     9 aa     0.670713         1.65807         2.12925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63962853     iterations=    14 aa      1.37116         1.77726       -0.539011E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94647087     iterations=    11 aa     0.148199        -2.37722       -0.831294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60455579     iterations=    13 aa     0.996157        0.408152         1.73451    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94647087     iterations=    12 aa    -0.942540        0.135690         1.04853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34229662     iterations=    17 aa      1.64819       -0.639798       -0.361381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60455579     iterations=    11 aa     -2.23151        0.289776        0.469669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19407401     iterations=    10 aa      1.52908        0.593699        0.310728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63962853     iterations=    23 aa      1.94605         1.19241       -0.441886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23768276     iterations=     8 aa    -0.919583         1.66005       -0.273323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97208566     iterations=     8 aa     -1.77988       -0.448799         1.85718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28037980     iterations=     8 aa      1.79845       -0.540407         2.12425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97539034     iterations=     6 aa     -2.61104        -1.47151       -0.357570    
guidesymopt> BEST orientation guidesym value     -20.94647087     for aa     0.1481992127        -2.377222014       -0.8312944791     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3495900     RMS=    0.4134114139E-02
guidesymcheck> mean and sd:         0.4631872700        0.3789074152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7020612165        1.7020612165       -3.3408977555
guidesymcheck> mean and sd:         0.4616842447        0.3691308249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.8228282050        2.7752156687       -3.0550661326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19209 E=    -120.033335886182     steps=  111 RMS= 0.56506E-02 Markov E=    -120.349590048923     t=     1176.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19210 E=    -119.113203477830     steps=  193 RMS= 0.66412E-02 Markov E=    -120.349590048923     t=     1176.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19211 E=    -119.897555275761     steps=  107 RMS= 0.57145E-02 Markov E=    -120.349590048923     t=     1176.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19212 E=    -118.627588198760     steps=   87 RMS= 0.55626E-02 Markov E=    -120.349590048923     t=     1176.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19213 E=    -120.482104201263     steps=  148 RMS= 0.77041E-02 Markov E=    -120.349590048923     t=     1176.9
guidesymopt> initial guidesym value for identity orientation=    -20.17725116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68932498    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62368334     iterations=     9 aa     -2.04780        0.709286        0.631064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09848983     iterations=     9 aa     -2.32135         1.87473        0.731460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15078699     iterations=    14 aa      1.51106         1.10462        0.862893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62368334     iterations=    12 aa      1.23904        0.461436         2.17067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03930300     iterations=     9 aa     -1.26978         2.12070        -1.06170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62368334     iterations=     7 aa     -2.16438        0.428574        0.786013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05833740     iterations=     6 aa      1.95872       -0.868115       -0.753305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59049525     iterations=    19 aa    -0.221724        -2.42332        -1.00017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55320585     iterations=     9 aa      2.32149        -1.39010        -1.33850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04772485     iterations=    24 aa     0.559155         1.13450        -1.63372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47082632     iterations=    11 aa     -1.10543        0.946419         1.81264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62368334     iterations=     9 aa     0.919284       -0.527094        0.627869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12115859     iterations=     8 aa     -1.34565        -1.41428        -1.16669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23893164     iterations=    11 aa      3.06993       -0.570370       -0.122977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20717648     iterations=     8 aa    -0.458519        -1.88984         1.79372    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20717648     iterations=     9 aa    -0.115043         2.13778         2.16966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20717648     iterations=    14 aa      1.54270        0.197546        0.125650E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23893164     iterations=    10 aa     -3.13139       -0.573455        0.107630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04803229     iterations=     9 aa      1.22575        -1.17075        0.178321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55320585     iterations=     9 aa      1.42284         1.69803       -0.223163E-01
guidesymopt> BEST orientation guidesym value     -20.68932498     for aa      1.102284611        -2.473115986         1.253094996     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4821042     RMS=    0.7704083100E-02
guidesymcheck> mean and sd:         0.4948391526        0.4640240990 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        2.1339092317        2.1339092317       -4.0027207257
       3        3.0044582450        3.0044582450       -3.0276349076
guidesymcheck> suggest replacing atom        3 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19214 E=     -119.5998196392 steps=   75 RMS= 0.74685E-02                               t=     1177.0
guidesymcheck> suggest replacing atom       41 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19215 E=     -119.9813397038 steps=  147 RMS= 0.50913E-02                               t=     1177.0
guidesymcheck> mean and sd:         0.4966248388        0.3983197020 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.7696847406        4.7741429856       -3.1540906859
      18        1.8888851056        2.9798146139       -3.7444151610
guidesymcheck> suggest replacing atom       18 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19216 E=     -120.0715043602 steps=   58 RMS= 0.66350E-02                               t=     1177.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19217 E=     -119.3827680286 steps=   64 RMS= 0.60729E-02                               t=     1177.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19218 E=    -119.661277936022     steps=  191 RMS= 0.75921E-02 Markov E=    -120.482104201263     t=     1177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19219 E=    -119.941137181249     steps=  111 RMS= 0.67344E-02 Markov E=    -120.482104201263     t=     1177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19220 E=    -120.106095697097     steps=  109 RMS= 0.72257E-02 Markov E=    -120.482104201263     t=     1177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19221 E=    -120.228493808859     steps=  119 RMS= 0.59057E-02 Markov E=    -120.482104201263     t=     1177.4
guidesymopt> initial guidesym value for identity orientation=    -19.83929004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55555111    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30395831     iterations=    10 aa    -0.565024        0.528636       -0.154655    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55555111     iterations=     8 aa     0.115052         2.25223        0.627231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28402543     iterations=     8 aa      2.07731         2.10018        0.821915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92326358     iterations=    14 aa      1.63742       -0.598562         2.22623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30395831     iterations=    17 aa      2.06948        -1.16316        0.152635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97539762     iterations=    12 aa     0.687975        0.509084        -1.25399    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57173562     iterations=     8 aa     0.890720        -2.19255       -0.175539    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57173562     iterations=    23 aa    -0.693808E-01    -2.43434       -0.562923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07297434     iterations=    11 aa     0.498841       -0.743509        -1.00345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07297434     iterations=    12 aa     0.650360       -0.571357       -0.519533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08026133     iterations=     8 aa      1.27189         2.38734        -1.02303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07444566     iterations=     8 aa     0.105689E-01   -0.183962       -0.623854E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96065785     iterations=    16 aa     -1.25718       -0.510369        0.978596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15809814     iterations=    16 aa      1.79279       -0.321019        -2.52672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89189827     iterations=    11 aa      1.08895        -1.53160         1.56936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09401656     iterations=    22 aa    -0.720800         1.83961        -1.74601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07297434     iterations=    11 aa     0.842711       -0.183216        0.430887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30395831     iterations=    15 aa     0.262350        0.936269        -2.20309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91096960     iterations=     9 aa    -0.515990        0.830777        -1.81131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35194809     iterations=    14 aa     -2.35671        -1.13181         1.46310    
guidesymopt> BEST orientation guidesym value     -20.57173562     for aa     0.8907201897        -2.192545254       -0.1755390391     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2284938     RMS=    0.5905697360E-02
guidesymcheck> mean and sd:         0.4854740958        0.3934636105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7440922951        1.7440922951       -3.3036950527
guidesymcheck> mean and sd:         0.4808628437        0.3675916612 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19222 E=    -119.891541536153     steps=   83 RMS= 0.75711E-02 Markov E=    -120.228493808859     t=     1177.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19223 E=    -120.549665408307     steps=  123 RMS= 0.75798E-02 Markov E=    -120.228493808859     t=     1177.5
guidesymopt> initial guidesym value for identity orientation=    -20.01877407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69782953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25486030     iterations=    15 aa      1.96436        -1.32591        0.379723    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69782953     iterations=    23 aa     -1.07632         1.07899        -3.01472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56782189     iterations=    12 aa      1.02209       -0.324549         1.04489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23958359     iterations=    21 aa     -1.00452       -0.541102         2.11534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25486030     iterations=     9 aa     -1.01081       -0.316938         2.39092    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69782953     iterations=     9 aa     -1.45729         2.13311         1.23001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70235212     iterations=    11 aa    -0.469179        -2.10963       -0.521323    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69782953     iterations=    20 aa      1.75063        -2.54122        -1.47112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45142454     iterations=    14 aa     0.316806        0.908170         1.12293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56782189     iterations=     9 aa     -1.23283         1.72991       -0.817118E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79233774     iterations=    12 aa     0.426940        0.105256       -0.358339    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69782953     iterations=     8 aa    -0.260505E-01   -0.988639         1.15948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07259053     iterations=     8 aa     -1.87507       -0.635350        -1.56272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04873622     iterations=     9 aa     0.975025         2.96062        0.465271E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95385829     iterations=    17 aa     -1.06184         1.18154         2.00373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90769755     iterations=    11 aa      1.55308        0.807772E-01    0.711727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56782189     iterations=    10 aa     0.765429E-01     2.24334       -0.828463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09559768     iterations=    12 aa     -1.39066       -0.188714        0.113924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56782189     iterations=    13 aa     -1.78389         1.18765        0.348223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32379501     iterations=    13 aa     -1.73669         1.39681       -0.948899E-02
guidesymopt> BEST orientation guidesym value     -20.69782953     for aa     -1.049087684       -0.4427005443E-01    -1.607362745     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5496654     RMS=    0.7579753741E-02
guidesymcheck> mean and sd:         0.4761305919        0.4046394918 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.6924595657        1.6924595657       -3.5638927226
      13        1.7409688123        1.7409688123       -3.3120179095
guidesymcheck> suggest replacing atom       13 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19224 E=     -120.1136478884 steps=   56 RMS= 0.77643E-02                               t=     1177.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19225 E=     -120.3939498564 steps=  116 RMS= 0.55943E-02                               t=     1177.7
guidesymcheck> mean and sd:         0.4978071979        0.4431504839 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19226 E=    -120.501247150648     steps=   94 RMS= 0.54267E-02 Markov E=    -120.549665408307     t=     1177.7
guidesymopt> initial guidesym value for identity orientation=    -19.80140002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55268756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76077249     iterations=     8 aa     0.342326       -0.763553E-01    0.464268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31190712     iterations=     8 aa     -1.23524        0.790962       -0.977998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87128063     iterations=     8 aa    -0.914748        0.327957        -1.02292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88240959     iterations=    11 aa      1.53322       -0.508666         1.29174    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97996056     iterations=    10 aa      2.94006       -0.709425       -0.880099E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55593456     iterations=    21 aa    -0.242766         2.14458       -0.639113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31817715     iterations=    11 aa    -0.258820E-01    -1.15859         1.43699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97996056     iterations=    13 aa    -0.580668E-01    0.185422        -2.98478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96058884     iterations=    11 aa      2.82910        -1.11038        0.258035    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55593456     iterations=    19 aa     -1.52378         1.44170        0.198047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96871997     iterations=    12 aa      1.65979         1.35803        -1.58593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87128063     iterations=    10 aa    -0.577113         1.06819        -2.33349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25271165     iterations=    10 aa      2.38646        0.305397E-01   -0.949075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55268756     iterations=    11 aa    -0.122263        0.948827        -1.31604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31817715     iterations=     9 aa     0.705317        -1.21587         2.37043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55268756     iterations=    14 aa     0.662974E-01     1.00468        -1.67122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55268756     iterations=    12 aa    -0.795739        0.404825        0.493405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08904450     iterations=    16 aa     0.744842        0.358143       -0.457440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55268756     iterations=    12 aa     0.555295         1.04323        -2.42549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82681222     iterations=     8 aa      1.42692        0.154072E-01    -1.99131    
guidesymopt> BEST orientation guidesym value     -20.55593456     for aa    -0.2427656139         2.144575243       -0.6391131639     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5012472     RMS=    0.5426683555E-02
guidesymcheck> mean and sd:         0.4824042993        0.3325335006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5603212182        1.5603212182       -3.5620502740
guidesymcheck> mean and sd:         0.4638115894        0.3361385515 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.6350569863        1.7191791205       -3.7717768586
      10        1.7135625527        2.2965776207       -2.9134510245
guidesymcheck> suggest replacing atom       10 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19227 E=     -120.1412145920 steps=   54 RMS= 0.73757E-02                               t=     1177.8
guidesymcheck> suggest replacing atom        4 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19228 E=     -120.2391611395 steps=   92 RMS= 0.70822E-02                               t=     1177.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19229 E=    -119.634239956681     steps=  125 RMS= 0.68434E-02 Markov E=    -120.501247150648     t=     1177.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19230 E=    -119.058796998282     steps=  102 RMS= 0.58361E-02 Markov E=    -120.501247150648     t=     1178.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19231 E=    -120.237901692001     steps=  139 RMS= 0.68677E-02 Markov E=    -120.501247150648     t=     1178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19232 E=    -119.809541132294     steps=   73 RMS= 0.79397E-02 Markov E=    -120.501247150648     t=     1178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19233 E=    -119.016695957915     steps=  130 RMS= 0.75760E-02 Markov E=    -120.501247150648     t=     1178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19234 E=    -120.039775165103     steps=   73 RMS= 0.76853E-02 Markov E=    -120.501247150648     t=     1178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19235 E=    -120.579911417847     steps=   69 RMS= 0.73816E-02 Markov E=    -120.501247150648     t=     1178.2
guidesymopt> initial guidesym value for identity orientation=    -19.81164552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15526365    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08972888     iterations=    10 aa     -1.32630        0.117566       -0.899885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67516668     iterations=    12 aa     -2.33245       -0.235630         1.14875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98968570     iterations=    19 aa      1.54718        0.176130        0.494763    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67516668     iterations=    10 aa      1.27195        0.501231         2.28184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19129734     iterations=    15 aa     0.849072        0.429580       -0.451800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96066120     iterations=     7 aa     -1.76728        0.993497         1.66366    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67516668     iterations=    14 aa    -0.658781        -1.12851        -2.09974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51460389     iterations=    18 aa     0.133863         1.05585        -1.76936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15526365     iterations=    13 aa    -0.946072       -0.289989       -0.773928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86901242     iterations=     8 aa     -1.17152       -0.879145       -0.302540    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67516668     iterations=    16 aa     -2.21450        0.317623        0.900922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80232217     iterations=    30 aa      3.04956         1.39182       -0.476306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51460389     iterations=     8 aa    -0.578707        0.715641       -0.289752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25515529     iterations=    11 aa      1.63962       -0.646382       -0.514545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51460389     iterations=     8 aa    -0.513919        0.769951       -0.459428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95080632     iterations=     6 aa     -1.62115       -0.949147        -1.21230    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67516668     iterations=    20 aa    -0.822407E-01     2.18320       -0.727612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51460389     iterations=    11 aa     0.490583         1.08461        -2.29724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15526365     iterations=    22 aa      2.29871       -0.843850        -1.12158    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67516668     iterations=    16 aa     0.393229       -0.981437       -0.495032    
guidesymopt> BEST orientation guidesym value     -20.67516668     for aa    -0.8224067287E-01     2.183203954       -0.7276123212     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5799114     RMS=    0.7381645386E-02
guidesymcheck> mean and sd:         0.4393501140        0.3107238173 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320513719        0.3275875130 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.4894549197        1.7337438153       -3.8413772858
      10        1.5877034909        2.1698812923       -2.9897874718
guidesymcheck> suggest replacing atom       10 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19236 E=     -120.1903356978 steps=   47 RMS= 0.67200E-02                               t=     1178.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19237 E=     -119.7488298930 steps=   68 RMS= 0.62038E-02                               t=     1178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19238 E=    -119.767579061885     steps=   48 RMS= 0.60968E-02 Markov E=    -120.579911417847     t=     1178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19239 E=    -120.267792874948     steps=  121 RMS= 0.73476E-02 Markov E=    -120.579911417847     t=     1178.4
guidesymopt> initial guidesym value for identity orientation=    -19.83259519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63064386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43398174     iterations=    10 aa      1.14768       -0.269022        -1.62219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08094677     iterations=    13 aa      1.28963       -0.621689        0.150044    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63064386     iterations=    17 aa     -1.18052       -0.131527         1.92491    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94535695     iterations=    13 aa     -1.25352         1.66106       -0.703103E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02066936     iterations=    12 aa    -0.143831        -2.31244        0.338543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90704567     iterations=    10 aa     -1.65189         1.37681         1.20136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18166380     iterations=    15 aa     0.431879         1.57905        -1.36854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52462529     iterations=     9 aa      1.24334        0.139837       -0.872865    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94535695     iterations=     9 aa      1.24598        0.821808         2.52481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63064386     iterations=    14 aa    -0.742223        0.667088        0.407939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63064386     iterations=    17 aa     0.506735        -2.12496       -0.439744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90704567     iterations=    19 aa      1.44680       -0.558729         2.14892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52462529     iterations=    13 aa     -1.67948       -0.968123       -0.119162    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94535695     iterations=    13 aa     0.819176       -0.682490        0.311133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43398174     iterations=    18 aa     0.671413        0.798369        0.361689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35540392     iterations=    16 aa      1.45291         1.64846        0.116466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52462529     iterations=    10 aa     0.913726        0.788154        0.173994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61066412     iterations=    17 aa    -0.325684        0.835152       -0.822747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43398174     iterations=     9 aa     -2.20483       -0.350199E-01   -0.767825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08094677     iterations=     8 aa     -1.78676       -0.627958         1.26556    
guidesymopt> BEST orientation guidesym value     -20.94535695     for aa     -1.253517999         1.661058711       -0.7031026638E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2677929     RMS=    0.7347575366E-02
guidesymcheck> mean and sd:         0.3936088002        0.3271111021 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4073877171        1.4073877171       -3.2956474765
      42        1.4425221001        1.4425221001       -3.7892131907
guidesymcheck> suggest replacing atom       42 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19240 E=     -118.6044951225 steps=  103 RMS= 0.56421E-02                               t=     1178.5
guidesymcheck> suggest replacing atom       18 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19241 E=     -120.1028001429 steps=   59 RMS= 0.62006E-02                               t=     1178.6
guidesymcheck> mean and sd:         0.4049529108        0.3194797379 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19242 E=    -120.208088724409     steps=  117 RMS= 0.61864E-02 Markov E=    -120.267792874948     t=     1178.6
guidesymopt> initial guidesym value for identity orientation=    -19.69113259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95399099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.04792195     iterations=    10 aa     -2.89828       -0.726866        0.308122    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33344257     iterations=    26 aa    -0.121771        -1.01937        0.992364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18737066     iterations=    10 aa    -0.742118        0.556725        -2.09591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80692593     iterations=    16 aa      1.69154        -2.23601        0.152728    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91512998     iterations=    13 aa     0.965225       -0.324792         1.07187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94026061     iterations=     9 aa     0.782994        -1.39632        0.850516E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33344257     iterations=    10 aa    -0.564276       -0.802164        0.879063E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24035710     iterations=    14 aa    -0.609484        0.599879       -0.422753E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96752516     iterations=     8 aa     -1.97865        0.681549         1.97711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21984072     iterations=    13 aa     0.994794       -0.761761        -2.03232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17544294     iterations=    14 aa     -1.70537         2.39272        -1.24482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16740703     iterations=    11 aa     -1.58129         1.52592       -0.389962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96916963     iterations=    14 aa      1.22211        -1.68640         1.63127    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91512998     iterations=    16 aa     0.911139       -0.414454        0.885227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33344257     iterations=    11 aa    -0.319723         2.28741        0.883958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18737066     iterations=    11 aa    -0.599104       -0.467680        0.371157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24035710     iterations=    14 aa     0.668002        0.989563        -2.58625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93257973     iterations=    12 aa      1.54633        -1.13909         1.37034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72763677     iterations=     7 aa     -3.13922        0.322531        0.596018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33344257     iterations=     8 aa     0.556494        -1.07280         2.05722    
guidesymopt> BEST orientation guidesym value     -20.91512998     for aa     0.9652252488       -0.3247924725         1.071867086     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2080887     RMS=    0.6186440739E-02
guidesymcheck> mean and sd:         0.4073484470        0.3490729476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4611955907        1.4611955907       -3.5576233083
guidesymcheck> mean and sd:         0.4040449528        0.3466920384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4611955907        2.8986067221       -3.5220250325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19243 E=    -119.929252587910     steps=  130 RMS= 0.74081E-02 Markov E=    -120.208088724409     t=     1178.8
guidesymopt> initial guidesym value for identity orientation=    -19.83263902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58049412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18787415     iterations=    12 aa      1.97743        0.572611       -0.701564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96931015     iterations=     8 aa      2.96207       -0.386604       -0.523384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90553211     iterations=    11 aa    -0.346331         1.39390        0.205816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96931015     iterations=    12 aa     0.331580       -0.333650         2.40240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13308267     iterations=    10 aa     -1.95074       -0.350609        -1.46267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13308267     iterations=     8 aa     0.708526        -1.71343         1.08532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16625036     iterations=     6 aa     -1.62378        0.759871E-01    0.390484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47109477     iterations=    10 aa     -1.22594         1.50777       -0.312773E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93389171     iterations=    11 aa      1.33632         1.89939       -0.555059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90553211     iterations=     9 aa     -1.94349        0.235109E-01     2.21258    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58049412     iterations=    10 aa     0.803143         2.28730        -1.00456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23364118     iterations=    20 aa      1.37997         2.59963        -1.27487    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58049412     iterations=    12 aa    -0.246516        -1.02261        -1.58881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22154492     iterations=     9 aa    -0.627699        0.774252        -2.30938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30672818     iterations=    14 aa     0.245559        -2.37274         1.12336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02377605     iterations=     9 aa     -1.69007         2.04704       -0.160460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93389171     iterations=     7 aa    -0.728866       -0.639427        -1.42802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93247630     iterations=    11 aa     0.104088       -0.366824        -1.81817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09275766     iterations=    17 aa     0.364303         1.42731        -1.66694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47109477     iterations=    13 aa     -1.92247        -1.81114         1.80175    
guidesymopt> BEST orientation guidesym value     -20.58049412     for aa    -0.2465160516        -1.022607130        -1.588808731     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9292526     RMS=    0.7408100819E-02
guidesymcheck> mean and sd:         0.4599521454        0.3321021019 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4774059813        0.3546728699 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19244 E=    -120.137723479058     steps=  146 RMS= 0.72283E-02 Markov E=    -119.929252587910     t=     1178.9
guidesymopt> initial guidesym value for identity orientation=    -19.84382342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64441701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51702578     iterations=    22 aa     0.658121        -2.45354         1.08296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51702578     iterations=    16 aa    -0.542937         1.05644         2.42768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96196018     iterations=     8 aa     -1.85841        0.807802E-01   -0.592738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51702578     iterations=    10 aa     0.957328        0.230203E-01    -1.29002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15669599     iterations=    16 aa     0.958684        -2.06372         1.31395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93599409     iterations=    11 aa      1.92617        -2.28872        0.307806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71411894     iterations=    13 aa      1.17932         1.45602        -2.08574    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22370423     iterations=     9 aa      1.07606        0.163727E-01    -1.98138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84421859     iterations=     9 aa      1.32650        0.698566       -0.664514    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64441701     iterations=    19 aa      2.07752         1.79328         1.27441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82039764     iterations=     7 aa    -0.277370        0.252001        -1.51046    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64441701     iterations=     7 aa     0.211175         1.02818        -1.94390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61678708     iterations=    10 aa    -0.285628E-01     2.29383       -0.711145    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64441701     iterations=    16 aa     0.117169         1.01240        -1.78610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09363982     iterations=     7 aa     0.177954        0.407865         2.98605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61678708     iterations=    10 aa    -0.888039       -0.964955        -2.53346    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64441701     iterations=    24 aa    -0.993118       -0.329568         1.92797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51702578     iterations=    23 aa     -2.38940        0.172009       -0.808044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41226600     iterations=    13 aa      1.54473         1.44603       -0.189362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12729953     iterations=    13 aa      1.26820        -1.57114        0.700606E-01
guidesymopt> BEST orientation guidesym value     -20.64441701     for aa      2.077517738         1.793277755         1.274412401     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1377235     RMS=    0.7228266785E-02
guidesymcheck> mean and sd:         0.4507608789        0.3309518335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4497345938        1.4497345938       -3.6270139622
guidesymcheck> mean and sd:         0.4516635518        0.3333627526 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19245 E=    -120.006096789999     steps=  126 RMS= 0.72888E-02 Markov E=    -120.137723479058     t=     1179.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19246 E=    -119.490348377985     steps=  185 RMS= 0.78645E-02 Markov E=    -120.137723479058     t=     1179.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19247 E=    -120.093523126029     steps=  104 RMS= 0.77209E-02 Markov E=    -120.137723479058     t=     1179.1
guidesymopt> initial guidesym value for identity orientation=    -19.75122693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19751626    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30698989     iterations=     8 aa      1.45926         1.58463       -0.131038    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65784125     iterations=    16 aa     0.416693        0.904787        0.810119    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65784125     iterations=    23 aa     0.761267        0.595375       -0.639534E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61383329     iterations=     8 aa      1.91608         1.97350        -1.18144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30698989     iterations=     7 aa     -1.22325        0.571180        -2.45281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81531373     iterations=     6 aa    -0.290301        0.281058E-03     2.21300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92640440     iterations=    18 aa    -0.592415         1.88251         1.64142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53068802     iterations=    14 aa    -0.978543       -0.266914         1.93285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30698989     iterations=     9 aa     0.303049E-01    -1.06002         1.20389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13861945     iterations=    10 aa     -1.12451        0.803296        -2.28700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50183615     iterations=    12 aa     -2.10335        -1.30814         1.46676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81531373     iterations=    13 aa    -0.493456E-01    -2.92866       -0.157316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98799589     iterations=    13 aa    -0.319251E-01    0.934448         2.51429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19751626     iterations=    16 aa    -0.499976        -2.12683        -1.01329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53068802     iterations=    20 aa    -0.354845        0.793620       -0.706609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81531373     iterations=     8 aa     -3.22626       -0.854248E-02   -0.341022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82311804     iterations=    19 aa     -1.11447        -1.24313       -0.718018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53068802     iterations=    15 aa    -0.698104        0.490908        0.301914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19751626     iterations=    11 aa      2.31604        0.640974         1.42741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14128946     iterations=    24 aa    -0.348759       -0.376310       -0.350321E-01
guidesymopt> BEST orientation guidesym value     -20.65784125     for aa     0.4166932281        0.9047874679        0.8101194105     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0935231     RMS=    0.7720942825E-02
guidesymcheck> mean and sd:         0.4409425106        0.3177742950 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4081798745        1.4081798745       -3.1018286631
guidesymcheck> mean and sd:         0.4442604533        0.3264682063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19248 E=    -119.096487841127     steps=   75 RMS= 0.68370E-02 Markov E=    -120.093523126029     t=     1179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19249 E=    -120.383018515950     steps=   59 RMS= 0.49209E-02 Markov E=    -120.093523126029     t=     1179.3
guidesymopt> initial guidesym value for identity orientation=    -19.75536700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78293024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78293024     iterations=    10 aa    -0.987468       -0.208453         1.83523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20616963     iterations=    10 aa     0.581455       -0.835780         1.98642    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82085004     iterations=    11 aa    -0.547639         1.12864         2.37797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37958784     iterations=    15 aa     -1.47604         1.01738       -0.223200    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82085004     iterations=    17 aa     0.945693        -2.38256         1.23851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78293024     iterations=    12 aa    -0.985213       -0.189345         1.80220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39159362     iterations=    11 aa      2.20145        0.475245       -0.777968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37958784     iterations=     8 aa     -1.58109        -1.44042         1.59450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78293024     iterations=    14 aa     0.534245        -2.28873       -0.574482    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82085004     iterations=    16 aa      1.08688        -2.35918         1.27623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01283254     iterations=    10 aa     -1.52185       -0.794780       -0.210207E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39159362     iterations=    18 aa    -0.848792       -0.555371       -0.584013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39159362     iterations=    17 aa      1.07138         1.86210        0.175006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78293024     iterations=    16 aa    -0.200038        -2.44291       -0.861984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69586577     iterations=    10 aa     -2.39772        0.153420        0.849486    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82085004     iterations=    12 aa     -2.34034        0.359268       -0.915219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69586577     iterations=    17 aa     -1.51616         1.65965        0.669221E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16112883     iterations=     8 aa    -0.236801       -0.215596E-01   -0.755245E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16112883     iterations=    12 aa    -0.237355       -0.157609E-01   -0.124273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02477461     iterations=    10 aa     -1.59912         2.34300       -0.249760    
guidesymopt> BEST orientation guidesym value     -20.82085004     for aa     -2.340338440        0.3592676807       -0.9152189898     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3830185     RMS=    0.4920877542E-02
guidesymcheck> mean and sd:         0.4141601123        0.2990765440 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4127025796        0.3122394510 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4203609508        2.0191286982       -3.4511731267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19250 E=    -120.383674135207     steps=  172 RMS= 0.75893E-02 Markov E=    -120.383018515950     t=     1179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19251 E=    -119.336342076065     steps=  114 RMS= 0.76076E-02 Markov E=    -120.383674135207     t=     1179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19252 E=    -119.845207830504     steps=   99 RMS= 0.55873E-02 Markov E=    -120.383674135207     t=     1179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19253 E=    -120.360100160461     steps=  123 RMS= 0.58390E-02 Markov E=    -120.383674135207     t=     1179.6
guidesymopt> initial guidesym value for identity orientation=    -20.25717574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47209500    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81751313     iterations=    10 aa     0.791646        -2.45673         1.08305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48401970     iterations=     8 aa      2.26617        -1.09000       -0.182693    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81751313     iterations=     9 aa     0.956819       -0.858180E-01    -1.53032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77965129     iterations=    12 aa      2.38948       -0.207620        0.758195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48401970     iterations=     8 aa      1.63630        -2.00765       -0.523802    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72671471     iterations=    16 aa      2.06844        0.829499E-01   -0.769592    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09388272     iterations=    13 aa     0.752946       -0.608250        0.374391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81751313     iterations=    15 aa     -1.01557        -2.07747        0.398255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81751313     iterations=    23 aa     -2.35142       -0.259577       -0.633566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47209500     iterations=    16 aa     -2.08531       -0.505827         1.42246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81751313     iterations=    10 aa     0.896106E-01    0.937374         1.38677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81751313     iterations=    10 aa     0.577722        0.641279        0.197737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72671471     iterations=    15 aa     -1.34653         2.16698         1.66025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73830279     iterations=     6 aa      1.16983        -1.77874       -0.545084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48401970     iterations=     8 aa      1.60751         2.26363        0.845411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42413863     iterations=    10 aa      1.14572        -1.21525        -1.79943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44182654     iterations=    12 aa     -2.54959       -0.566105       -0.686691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45841524     iterations=    14 aa    -0.239827       -0.113096       -0.654407E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74037494     iterations=    14 aa      1.85676        -1.31514       -0.393879E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81751313     iterations=    11 aa     -1.37122         2.75410        -1.36275    
guidesymopt> BEST orientation guidesym value     -21.09388272     for aa     0.7529455551       -0.6082502554        0.3743908172     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3601002     RMS=    0.5839008441E-02
guidesymcheck> mean and sd:         0.4616804852        0.3889955088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4541430130        0.3777808730 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19254 E=    -120.444324446883     steps=   68 RMS= 0.65148E-02 Markov E=    -120.360100160461     t=     1179.6
guidesymopt> initial guidesym value for identity orientation=    -20.14815470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17166551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47509120     iterations=    11 aa     -1.34376        -1.32498       -0.977798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75266507     iterations=    21 aa     -1.83762        -1.27076       -0.159919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44058847     iterations=     9 aa     0.491820         1.33575       -0.962069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41250996     iterations=     6 aa    -0.195914        0.280199        -2.66820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42555539     iterations=    21 aa    -0.506586         1.85819       -0.601781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74147249     iterations=    13 aa    -0.125709        -1.30890         1.45036    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34451120     iterations=    11 aa    -0.318472         2.04081       -0.173221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82717693     iterations=     8 aa      2.10151        0.927241         1.12109    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17166551     iterations=    10 aa     -2.30890        0.219976        0.853478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30989102     iterations=     7 aa     -1.09523        -2.58744       -0.540227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17141890     iterations=     8 aa      2.44985       -0.779377         1.01281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75266507     iterations=    13 aa    -0.786777        -2.13810        0.502932    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17166551     iterations=    13 aa    -0.396254E-01    -1.04767        -1.34145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42343206     iterations=    10 aa    -0.684438E-01    0.150209        -2.09914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42942980     iterations=    10 aa      1.51276        0.321043         1.71146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75266507     iterations=    12 aa    -0.211887        -2.34034        0.767968    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17166551     iterations=    12 aa     -1.74113        -2.46604         1.52393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82717693     iterations=    11 aa      2.06211         1.09096         1.19134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42343206     iterations=    18 aa     -1.56394         2.80718        0.181052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42732727     iterations=    13 aa      1.22287        -1.07639        -1.68585    
guidesymopt> BEST orientation guidesym value     -21.17166551     for aa     -1.741132936        -2.466035588         1.523931300     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4443244     RMS=    0.6514829131E-02
guidesymcheck> mean and sd:         0.4337611473        0.3588260126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5210089929        1.5210089929       -3.9114262372
guidesymcheck> mean and sd:         0.4430907268        0.3846708634 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19255 E=    -120.353361349895     steps=  137 RMS= 0.70517E-02 Markov E=    -120.444324446883     t=     1179.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19256 E=    -120.498010626136     steps=   64 RMS= 0.78308E-02 Markov E=    -120.444324446883     t=     1179.8
guidesymopt> initial guidesym value for identity orientation=    -19.94888698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54599535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69123663     iterations=    14 aa      1.17037        0.753756       -0.729530E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54599535     iterations=    11 aa      1.00324         1.76488        0.500146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98311958     iterations=    19 aa     -1.64782       -0.601741        0.239285E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92042617     iterations=    12 aa      1.00784        -1.15689        -1.21787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08165022     iterations=    12 aa     0.216817        0.129269E-01    -1.20462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99333077     iterations=    15 aa    -0.228879       -0.360847        -1.74558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25789793     iterations=    22 aa     0.787243        0.187194       -0.831462    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54599535     iterations=    20 aa      1.65878        -2.02478        -1.69019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54245501     iterations=    14 aa     -2.43761        -1.69034        -1.51377    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54599535     iterations=    11 aa    -0.347249         2.24350         1.28047    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83254224     iterations=    13 aa    -0.371198E-01    -1.05573        -1.32082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39161250     iterations=    11 aa     0.962965       -0.190218        -2.39831    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03170650     iterations=    11 aa     0.382375E-01     1.38750       -0.398166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69123663     iterations=     9 aa      1.28438        -1.39692        -2.25355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86194814     iterations=     6 aa      1.40699         2.30315        0.614189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49995673     iterations=    18 aa     0.316960         1.35212        -2.08453    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83254224     iterations=    10 aa    -0.345998        -1.08620        -1.80894    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24680930     iterations=     7 aa    -0.166075E-01   -0.178095         2.48644    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83254224     iterations=    15 aa      1.13758        0.151087         1.84430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09345992     iterations=    15 aa    -0.510640         1.25002        0.725634    
guidesymopt> BEST orientation guidesym value     -20.83254224     for aa      1.137584083        0.1510872923         1.844304236     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4980106     RMS=    0.7830766926E-02
guidesymcheck> mean and sd:         0.4442613113        0.3836594095 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6183661441        1.6183661441       -3.4810767833
       2        1.6280594281        1.6280594281       -3.2666088250
guidesymcheck> suggest replacing atom        2 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19257 E=     -119.7837605976 steps=   94 RMS= 0.40389E-02                               t=     1179.9
guidesymcheck> suggest replacing atom        3 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19258 E=     -119.7357358542 steps=   58 RMS= 0.54350E-02                               t=     1179.9
guidesymcheck> mean and sd:         0.4231731843        0.3351379814 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19259 E=    -119.322301894053     steps=  105 RMS= 0.67167E-02 Markov E=    -120.498010626136     t=     1180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19260 E=    -120.443220556668     steps=   67 RMS= 0.71801E-02 Markov E=    -120.498010626136     t=     1180.0
guidesymopt> initial guidesym value for identity orientation=    -20.05623738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47664825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71117812     iterations=    14 aa      2.44381        -1.50661         1.14351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37110120     iterations=     8 aa      1.77356        -1.11900         1.46620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37110120     iterations=    15 aa      2.05260       -0.488389        -2.64238    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78943289     iterations=     9 aa     0.770559        -2.07080       -0.521177    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05785564     iterations=    16 aa    -0.746478        -1.02972        -2.37357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22456745     iterations=    12 aa      2.04399        -1.69523        0.257908    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05785564     iterations=    14 aa     0.761365       -0.591764        0.405517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47664825     iterations=     9 aa    -0.266125E-01   -0.285529         2.25608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28835388     iterations=     8 aa      2.10507        0.156033        -1.85575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81197343     iterations=    16 aa     0.735000E-01     2.20274         1.08726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07212642     iterations=    20 aa    -0.332032         2.12292        -1.43553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81197343     iterations=    12 aa    -0.248518        -1.19762         1.27653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93113108     iterations=    18 aa      1.08741        0.863798       -0.993005E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71117812     iterations=     7 aa     -2.25140        -1.02561       -0.605741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37110120     iterations=    13 aa      2.12244       -0.739668         1.71652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78943289     iterations=    14 aa     0.625426         1.13970        -2.35900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22456745     iterations=    16 aa      2.82876        0.194975E-01    0.651739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78686527     iterations=     7 aa      1.05439        -1.74849       -0.495033    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05785564     iterations=    17 aa     -2.37763       -0.974131         1.27278    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05785564     iterations=     7 aa      1.13417        0.243162         1.98451    
guidesymopt> BEST orientation guidesym value     -21.05785564     for aa     -2.377633453       -0.9741314533         1.272781381     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4432206     RMS=    0.7180149002E-02
guidesymcheck> mean and sd:         0.4242713228        0.3282756486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367753178        0.3634046730 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19261 E=    -119.634279580368     steps=  142 RMS= 0.71771E-02 Markov E=    -120.443220556668     t=     1180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19262 E=    -120.464183082780     steps=   75 RMS= 0.67633E-02 Markov E=    -120.443220556668     t=     1180.2
guidesymopt> initial guidesym value for identity orientation=    -19.98547328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18836639    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61976203     iterations=    10 aa      1.82072        -2.08985         1.42904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06965551     iterations=     8 aa    -0.770230         1.32778        -1.77401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39053256     iterations=    10 aa    -0.964208        -1.59612       -0.646398    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08462659     iterations=    22 aa     0.872496       -0.426513        0.798529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36508564     iterations=    13 aa      1.07216        -2.44915       -0.727338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69123363     iterations=     9 aa      2.27373        -1.66630         1.09290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39053256     iterations=    12 aa     0.896171        -1.66765        0.805521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39053256     iterations=     9 aa     0.195862         1.31194       -0.110155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69123363     iterations=     8 aa     -2.07393        -1.31062       -0.493085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61976203     iterations=    17 aa     0.862216        -1.34674        -3.05458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80485368     iterations=    16 aa     0.428334        -2.19954       -0.694293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94030464     iterations=     8 aa    -0.676550         1.62092         2.00762    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08462659     iterations=    17 aa     -1.89147        -2.28816         1.48449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15782313     iterations=    14 aa     -1.30180         1.75485        -1.45228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69123363     iterations=    14 aa     0.785147        -2.39813        0.701808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69123363     iterations=     9 aa    -0.621971        -2.32003        0.195092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06965551     iterations=     8 aa     -1.20913       -0.546609        0.693129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55245204     iterations=     9 aa      2.88629       -0.572746       -0.166443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15782313     iterations=     8 aa     -1.87826        0.265568       -0.455987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16198412     iterations=    16 aa     -1.52974       -0.917404        0.324758    
guidesymopt> BEST orientation guidesym value     -21.08462659     for aa     0.8724957227       -0.4265132753        0.7985288239     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4641831     RMS=    0.6763287726E-02
guidesymcheck> mean and sd:         0.4350900495        0.3609946565 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4189145180        0.3240098556 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19263 E=    -120.414980604178     steps=   63 RMS= 0.69924E-02 Markov E=    -120.464183082780     t=     1180.2
guidesymopt> initial guidesym value for identity orientation=    -20.10526362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87506573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33850449     iterations=    19 aa      1.04648        -2.40129       -0.480570E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37445715     iterations=    17 aa     0.221005E-01    0.873687        -2.58413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30310623     iterations=     8 aa     -1.45583        0.302971       -0.315872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37564369     iterations=    22 aa    -0.888970        -1.65710       -0.261971    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88113112     iterations=    17 aa     0.403988        -2.23036       -0.684152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33850449     iterations=    15 aa      2.63269       -0.738947        0.533846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17880647     iterations=    14 aa      1.22529       -0.370505         2.57691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87506573     iterations=    18 aa      2.17009       -0.499255        -1.05274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33850449     iterations=    14 aa    -0.721596       -0.390059         3.06457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37564369     iterations=    20 aa     0.912588        0.941606       -0.802842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55493700     iterations=    15 aa      2.74450        -1.55381         1.31337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30310623     iterations=    13 aa      1.63267       -0.360433       -0.313656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55493700     iterations=    12 aa     0.926400       -0.120965        -1.57235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30310623     iterations=    15 aa     -1.18469        -1.07685         1.19355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37445715     iterations=     7 aa    -0.617829       -0.316421         1.38077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33850449     iterations=    13 aa     -1.58549        -2.33050       -0.664241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39801602     iterations=    16 aa     0.796189E-01    -1.79516        0.224099    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93972871     iterations=    13 aa     0.269079       -0.941899       -0.740409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41872507     iterations=    13 aa    -0.128481        0.294725         2.65473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11415685     iterations=    10 aa      1.05816         2.75074       -0.771880    
guidesymopt> BEST orientation guidesym value     -20.93972871     for aa     0.2690786912       -0.9418988589       -0.7404088144     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4149806     RMS=    0.6992391226E-02
guidesymcheck> mean and sd:         0.4389189066        0.3257372159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4860473123        1.4860473123       -3.4060634966
guidesymcheck> mean and sd:         0.4183505304        0.2879561522 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19264 E=    -119.405371965358     steps=  117 RMS= 0.74260E-02 Markov E=    -120.414980604178     t=     1180.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19265 E=    -120.245567701774     steps=  106 RMS= 0.64605E-02 Markov E=    -120.414980604178     t=     1180.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19266 E=    -120.015030184310     steps=  108 RMS= 0.63054E-02 Markov E=    -120.414980604178     t=     1180.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19267 E=    -120.558782869004     steps=  129 RMS= 0.75215E-02 Markov E=    -120.414980604178     t=     1180.5
guidesymopt> initial guidesym value for identity orientation=    -19.94627433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86194493    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25143396     iterations=     7 aa    -0.622146E-01    0.870895         1.09473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95777546     iterations=     9 aa     -1.73402       -0.787544         1.08058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18214837     iterations=    11 aa     0.320741       -0.621107         1.74316    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86194493     iterations=    12 aa     0.440362        -2.22909       -0.675790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86194493     iterations=    10 aa      2.10404       -0.733129        0.478615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09497810     iterations=     9 aa     0.409566        -2.25362         1.85946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09497810     iterations=    15 aa      1.34192       -0.700876        -1.33809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74973459     iterations=    11 aa     0.790435        -1.39361         2.44172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45489930     iterations=    16 aa     -2.44850        0.694171E-01   -0.693493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86194493     iterations=    11 aa     -1.09415       -0.327646         1.91948    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93996961     iterations=    15 aa    -0.134011        -1.06102        -1.45362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74973459     iterations=    12 aa      1.10364        -2.67558        -1.82087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86194493     iterations=    17 aa      1.04248        -1.94770       -0.355197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74973459     iterations=     9 aa    -0.765437       -0.872376        0.359079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17888393     iterations=    10 aa    -0.644090        -1.72534         1.89516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06773897     iterations=    10 aa      1.87081        0.572918        -1.59078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94796438     iterations=    13 aa    -0.139541        -2.46539         1.58371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89355848     iterations=     8 aa    -0.516311         1.62054        0.309601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09497810     iterations=    13 aa    -0.901657         2.19349        -1.94404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74973459     iterations=    12 aa      1.24595         1.56804        0.324061    
guidesymopt> BEST orientation guidesym value     -20.93996961     for aa    -0.1340111734        -1.061016021        -1.453616003     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5587829     RMS=    0.7521501735E-02
guidesymcheck> mean and sd:         0.4388792823        0.3592133513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5392340521        1.5392340521       -3.4432802521
guidesymcheck> mean and sd:         0.4078347420        0.3070050605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19268 E=    -120.554710499176     steps=   79 RMS= 0.63062E-02 Markov E=    -120.558782869004     t=     1180.6
guidesymopt> initial guidesym value for identity orientation=    -19.97475999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87530494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97380971     iterations=    14 aa    -0.942528       -0.985711        -2.56105    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77711911     iterations=    10 aa     -1.26365        0.421080        -1.68897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15326601     iterations=    11 aa      1.36920        0.205444       -0.292510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21125191     iterations=     9 aa    -0.850208        0.350993        -2.91476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77711911     iterations=    12 aa     -1.24775        0.631209        -1.93238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17600227     iterations=     6 aa    -0.646452         1.13577        -1.44035    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97380971     iterations=     8 aa      1.16159        0.810396         2.67911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98065273     iterations=    11 aa      1.35837        0.625024         1.23779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32097352     iterations=     7 aa    -0.765391        -2.18472        0.195769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15326601     iterations=    13 aa     -1.70089        0.878731        -1.13253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21203139     iterations=    10 aa     0.560642E-01    -2.98270        0.267168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21125191     iterations=    18 aa    -0.396704       -0.473367       -0.506212    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97380971     iterations=    12 aa    -0.431594        -1.07700        -1.91093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30134691     iterations=     5 aa     0.771298         2.87961        0.998979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41516207     iterations=    20 aa     -2.06254       -0.860215       -0.191519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34551648     iterations=    16 aa    -0.546199        -1.79098       -0.203145E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87530494     iterations=    13 aa     0.208071E-01    -2.33640       -0.862366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08881677     iterations=    10 aa      1.75453         2.31253       -0.462309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21203139     iterations=    10 aa     -2.03878        -2.07849        0.296973E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77711911     iterations=    14 aa    -0.286718        -1.20594         1.21570    
guidesymopt> BEST orientation guidesym value     -20.97380971     for aa      1.161588024        0.8103959441         2.679111060     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5547105     RMS=    0.6306194499E-02
guidesymcheck> mean and sd:         0.4311439448        0.3571741441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6046005628        1.6046005628       -3.4573626078
guidesymcheck> mean and sd:         0.4028159625        0.3031294452 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19269 E=    -119.385933587347     steps=  120 RMS= 0.61253E-02 Markov E=    -120.554710499176     t=     1180.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19270 E=    -120.541561073557     steps=   91 RMS= 0.77016E-02 Markov E=    -120.554710499176     t=     1180.8
guidesymopt> initial guidesym value for identity orientation=    -19.96787294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89141789    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01433348     iterations=    16 aa     -1.73007         1.38772        0.266345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89141789     iterations=     8 aa     -1.24117        0.450013E-01    -1.20769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54328021     iterations=    11 aa     -2.47170        0.391150       -0.813902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28136400     iterations=    16 aa     -1.53985       -0.891607        -1.16196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89141789     iterations=    15 aa    -0.157856         2.21890         1.21368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54328021     iterations=     6 aa     0.905447       -0.454668        -2.20115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16673300     iterations=     6 aa      1.70482        -1.05671       -0.414949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89141789     iterations=    10 aa     -1.02402       -0.545372       -0.285544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54328021     iterations=    10 aa     0.527029        0.611307        0.275780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89141789     iterations=    11 aa     -2.00698         1.92781         1.79286    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01433348     iterations=    11 aa    -0.908461         2.02248       -0.258839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97801850     iterations=    15 aa     0.532370       -0.461137E-01    0.831051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84601448     iterations=     9 aa      2.18304         1.46912         1.31861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43040433     iterations=     8 aa      2.42582       -0.269870         1.95744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23964158     iterations=     7 aa     -1.50194         2.28345        0.716668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89141789     iterations=     9 aa     0.303992         2.10770        0.973597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84601448     iterations=    10 aa    -0.101556         1.02281        -1.30810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84601448     iterations=    10 aa     0.227517        -2.29799       -0.774664    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01433348     iterations=    13 aa    -0.867664E-01    -1.01812        -1.36221    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01433348     iterations=    10 aa     -1.47218         1.64324        0.841515E-01
guidesymopt> BEST orientation guidesym value     -21.01433348     for aa     -1.472176104         1.643244357        0.8415147882E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5415611     RMS=    0.7701557489E-02
guidesymcheck> mean and sd:         0.3859100560        0.2807529505 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4112467595        0.3276558058 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19271 E=    -120.079296728969     steps=   72 RMS= 0.72033E-02 Markov E=    -120.541561073557     t=     1180.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19272 E=    -118.435940120880     steps=  115 RMS= 0.74703E-02 Markov E=    -120.541561073557     t=     1180.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19273 E=    -120.362265569931     steps=  103 RMS= 0.75317E-02 Markov E=    -120.541561073557     t=     1181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19274 E=    -120.548237105766     steps=   71 RMS= 0.64855E-02 Markov E=    -120.541561073557     t=     1181.0
guidesymopt> initial guidesym value for identity orientation=    -19.95529556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89927293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82621713     iterations=    12 aa      1.78628        -1.26678        0.159477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40781907     iterations=     8 aa     0.323610        -1.78480        0.409196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98554621     iterations=    10 aa     -2.25666        -1.62269         1.40263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34178550     iterations=     7 aa    -0.494208E-01   -0.205212         1.99940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89927293     iterations=     7 aa      1.74501        0.953505       -0.189188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53712321     iterations=    14 aa     0.837140        0.124888        -1.06357    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34178550     iterations=     6 aa     0.644719E-01   -0.256375         2.95977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22229005     iterations=    12 aa      1.51844        0.794123        0.747602    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98554621     iterations=    21 aa     0.803971         2.29792        -1.02846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18543580     iterations=    15 aa     0.277731       -0.943721E-01    -2.03233    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53712321     iterations=     9 aa     0.902686       -0.181808        -1.71025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22229005     iterations=    15 aa     0.359004         2.24948        -2.46079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53712321     iterations=    14 aa     0.876097       -0.140101E-01    -1.37068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82621713     iterations=    11 aa      2.21890       -0.424351        0.630637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34178550     iterations=    12 aa      2.06641        -2.25801       -0.249878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94867313     iterations=    11 aa    -0.586821         1.56810        0.401455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25208101     iterations=     9 aa      2.30725        -1.41847        0.348177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30099700     iterations=    14 aa     0.501275        0.641001       -0.238085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82621713     iterations=    24 aa     -1.00208        0.151774         1.11649    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98554621     iterations=     9 aa     -1.69346         1.43056        0.238370    
guidesymopt> BEST orientation guidesym value     -20.98554621     for aa     0.8039712436         2.297920489        -1.028458726     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5482371     RMS=    0.6485505980E-02
guidesymcheck> mean and sd:         0.3893312567        0.2812803481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4181869955        0.3311631495 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19275 E=    -119.920285119043     steps=   94 RMS= 0.79257E-02 Markov E=    -120.548237105766     t=     1181.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19276 E=    -120.540215733842     steps=   63 RMS= 0.63899E-02 Markov E=    -120.548237105766     t=     1181.1
guidesymopt> initial guidesym value for identity orientation=    -19.96084582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88855054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53463293     iterations=    15 aa     0.738527        0.340893       -0.533721    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01361553     iterations=    19 aa     0.514695       -0.785941       -0.143287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96718477     iterations=     7 aa     -2.27102        -1.73079        0.702166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22311465     iterations=     8 aa     0.578197        -1.85621        0.163252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53463293     iterations=    14 aa     0.627219        0.501915       -0.755198E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84415744     iterations=    15 aa    -0.934951        -1.23144         2.95204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19035204     iterations=     7 aa     0.314214         1.64560        -2.55689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98988289     iterations=     9 aa      1.57526         1.63842        0.770851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88855054     iterations=    23 aa      1.09817         1.68337        0.440330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88855054     iterations=    11 aa     -1.09302       -0.424535       -0.496733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18033841     iterations=    11 aa     -1.16340         1.20663        0.257059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41228708     iterations=     7 aa    -0.775095         1.21471         1.13062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17178668     iterations=    16 aa     0.406836         1.06725        0.808892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96718477     iterations=    21 aa     -2.48109        -1.27774        0.625042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84415744     iterations=    10 aa     -1.06513       -0.775749         2.48761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17126816     iterations=     8 aa     0.987026        -1.47670        -2.10390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84415744     iterations=    20 aa     -1.12066        -2.30674        -1.27388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20693421     iterations=    18 aa     -1.58449        -1.05209        -2.36427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19035204     iterations=     6 aa     0.389691        -2.28446        -1.39186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53463293     iterations=    22 aa     0.889432       -0.585098        -2.41357    
guidesymopt> BEST orientation guidesym value     -21.01361553     for aa     0.5146952511       -0.7859408887       -0.1432870171     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5402157     RMS=    0.6389908967E-02
guidesymcheck> mean and sd:         0.4144118348        0.3282021440 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3905235841        0.2903074022 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19277 E=    -118.802996035817     steps=  135 RMS= 0.62143E-02 Markov E=    -120.540215733842     t=     1181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19278 E=    -119.996714849426     steps=   75 RMS= 0.53787E-02 Markov E=    -120.540215733842     t=     1181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19279 E=    -119.123707762645     steps=   80 RMS= 0.57936E-02 Markov E=    -120.540215733842     t=     1181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19280 E=    -120.039192506463     steps=  113 RMS= 0.67889E-02 Markov E=    -120.540215733842     t=     1181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19281 E=    -120.187366320753     steps=   97 RMS= 0.54634E-02 Markov E=    -120.540215733842     t=     1181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19282 E=    -120.558530280602     steps=   88 RMS= 0.64702E-02 Markov E=    -120.540215733842     t=     1181.5
guidesymopt> initial guidesym value for identity orientation=    -19.92659164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71249193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71249193     iterations=     8 aa      1.38092         1.40709        0.180748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29105257     iterations=     8 aa      1.76287        0.161247        -2.24512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33816282     iterations=     8 aa    -0.197801        0.953253E-01    -1.66294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33731674     iterations=     8 aa      1.01817        0.765117         2.04258    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19256437     iterations=    13 aa      1.06502        -1.54635        -1.40518    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24120496     iterations=    10 aa    -0.455627        0.426820        -2.70080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29105257     iterations=    17 aa    -0.191539        -1.81187       -0.245674E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99091795     iterations=     5 aa    -0.590844         1.66279        0.730350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68990549     iterations=    16 aa     0.395187        -2.30565       -0.670056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10660610     iterations=     5 aa     0.689999         1.72224        -1.42387    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91494994     iterations=    14 aa     -2.43713       -0.425282         1.10786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44995103     iterations=     7 aa     -2.18486       -0.880520       -0.353123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29756391     iterations=     7 aa     0.404198       -0.546488         1.99982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01344050     iterations=     9 aa     0.698640        0.511963         1.03493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09312048     iterations=    10 aa     -2.90062        -1.03157        0.577176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29105257     iterations=    14 aa      1.37759        0.689476        -1.69066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71249193     iterations=    11 aa      1.96325        -1.29614        -1.48092    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91494994     iterations=    16 aa     -2.07288        0.895021        0.548667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19256437     iterations=    13 aa     -1.24961       -0.961774         1.06405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44995103     iterations=    23 aa     0.481699        0.661843        0.383206    
guidesymopt> BEST orientation guidesym value     -20.91494994     for aa     -2.437125502       -0.4252823917         1.107860807     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5585303     RMS=    0.6470227237E-02
guidesymcheck> mean and sd:         0.3981947991        0.2807039530 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266163812        0.3351000951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4719384962        2.1275793367       -3.4238275251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19283 E=    -120.452875144084     steps=  125 RMS= 0.75946E-02 Markov E=    -120.558530280602     t=     1181.6
guidesymopt> initial guidesym value for identity orientation=    -20.17963880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69148614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29176808     iterations=    21 aa      2.35347         1.62756        -1.49478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14523301     iterations=    10 aa     0.575219        0.280263E-01    0.889814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80925117     iterations=    14 aa      2.27876        0.247830        0.780058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49208396     iterations=    12 aa     0.667604        -2.36672       -0.227347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35507574     iterations=     8 aa     -1.77564        0.388369E-01     2.28238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80925117     iterations=    25 aa      1.38839         2.50292         1.49187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82322834     iterations=    15 aa    -0.575039         2.15419         1.28504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59965730     iterations=    12 aa    -0.576986        -2.19689        0.418312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23524046     iterations=     9 aa    -0.714533         1.48892        0.556503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30656379     iterations=    14 aa     -2.56037         1.62664       -0.518436    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29176808     iterations=    14 aa     0.142067E-01    -1.04057        -1.25463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33564975     iterations=    11 aa      1.91498         1.66557        -2.05649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85967636     iterations=    12 aa     0.233686         1.00507        -2.02969    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29176808     iterations=    17 aa      1.72471         2.01768        -1.37377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46813579     iterations=     6 aa     -1.31997       -0.789421         2.01743    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29176808     iterations=    25 aa     -1.11182         1.87661       -0.186441    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83487077     iterations=     8 aa     0.474896         2.03111        0.857813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49069580     iterations=    12 aa     0.827304       -0.592736        -2.05895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18577930     iterations=    10 aa     0.743194        -1.36869        -1.56270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38575168     iterations=    18 aa     0.285876E-01   -0.612048        0.913526    
guidesymopt> BEST orientation guidesym value     -21.29176808     for aa      2.353474593         1.627560984        -1.494779767     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4528751     RMS=    0.7594552993E-02
guidesymcheck> mean and sd:         0.3696400013        0.2889290039 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3968646400        0.3442683242 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4301936792        2.2436025189       -3.3643215842
      45        1.5147195890        2.0186546911       -3.5869767253
guidesymcheck> suggest replacing atom       45 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19284 E=     -120.2941953837 steps=  107 RMS= 0.78919E-02                               t=     1181.7
guidesymcheck> suggest replacing atom        3 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19285 E=     -120.0100873842 steps=  126 RMS= 0.72567E-02                               t=     1181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19286 E=    -120.202755137301     steps=   59 RMS= 0.65528E-02 Markov E=    -120.452875144084     t=     1181.8
guidesymopt> initial guidesym value for identity orientation=    -20.34898728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54580085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93138048     iterations=    10 aa      2.18741       -0.507721        -1.03908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36969764     iterations=    15 aa    -0.422609         1.83657         2.28573    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78079458     iterations=    12 aa     0.188159         1.11326        -1.77647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31050104     iterations=     8 aa     -1.31712         1.88517        -1.38774    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15463009     iterations=    10 aa     0.408716       -0.792427       -0.290833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38253091     iterations=    12 aa      2.52099        -1.93783        0.309514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78079458     iterations=    15 aa     -1.11061       -0.468858         2.09998    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15463009     iterations=    10 aa     -2.49154       -0.780573         1.17591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32550460     iterations=     9 aa     -1.22324        -1.62957         1.66831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70790004     iterations=    16 aa     0.729547E-01    0.977867         1.51060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43615688     iterations=    18 aa     -1.95514       -0.213671        -2.34154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35625793     iterations=     9 aa     0.206541         1.17029        0.330544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32550460     iterations=    10 aa     -1.59308        0.578092       -0.139572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54580085     iterations=    11 aa     -1.35879        -2.94577       -0.110490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70790004     iterations=    17 aa     -1.42515        -1.76641        0.222343    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15463009     iterations=     9 aa     0.295686       -0.850811       -0.554992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34201108     iterations=    10 aa     -1.26151        -2.71082        0.806442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44612766     iterations=    13 aa     0.942079         2.01396        -1.53616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33616365     iterations=    12 aa      1.33395        -1.46015         1.04199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38253091     iterations=    10 aa    -0.380775E-01    0.243104         2.14832    
guidesymopt> BEST orientation guidesym value     -21.15463009     for aa     0.2956856340       -0.8508106023       -0.5549915568     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2027551     RMS=    0.6552784911E-02
guidesymcheck> mean and sd:         0.4234448644        0.3126013938 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4200679529        0.3175412122 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19287 E=    -120.204672925517     steps=   69 RMS= 0.73103E-02 Markov E=    -120.202755137301     t=     1181.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19288 E=    -119.962000559130     steps=  115 RMS= 0.71433E-02 Markov E=    -120.204672925517     t=     1181.9
guidesymopt> initial guidesym value for identity orientation=    -20.13691279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68114425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29036729     iterations=     8 aa      3.05361        0.682225       -0.586235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48119581     iterations=    10 aa     0.302518        0.858354        0.968331    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96621894     iterations=    11 aa    -0.229077        -1.00325        -1.62906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68114425     iterations=     9 aa      2.23387       -0.549425        -1.07880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17234645     iterations=    18 aa     -1.47610        -1.20552         1.79766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57730686     iterations=    12 aa      1.80728        0.737691       -0.246979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62719008     iterations=    15 aa     0.436880         1.09721        -2.05400    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96621894     iterations=    10 aa      1.45678         2.15441        -1.20547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38580859     iterations=    11 aa      1.51138        -2.10883        -1.37759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53065194     iterations=    12 aa      2.29430         1.89877        0.104169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29740504     iterations=    17 aa     0.771694         1.29950         1.21105    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96621894     iterations=    16 aa     0.813858       -0.453527        0.750780    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96621894     iterations=    12 aa     -2.41703        -1.10177         1.26192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62719008     iterations=    10 aa     0.412543E-01    -2.30568       -0.805433    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96621894     iterations=     7 aa     0.732446       -0.553555        0.493407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68114425     iterations=     7 aa     0.169376        -1.22368         1.80101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11056044     iterations=    11 aa      2.62198        -1.84082        0.336486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62719008     iterations=    15 aa      1.77264        -1.28565        0.215233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27858246     iterations=    10 aa    -0.965432        -1.99056        -1.00188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27130566     iterations=     8 aa      1.55045        0.594601        -1.39047    
guidesymopt> BEST orientation guidesym value     -20.96621894     for aa    -0.2290767344        -1.003248085        -1.629055048     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9620006     RMS=    0.7143270212E-02
guidesymcheck> mean and sd:         0.4310669650        0.3106289240 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4311974527        0.3282266499 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19289 E=    -119.381123452124     steps=  103 RMS= 0.79676E-02 Markov E=    -119.962000559130     t=     1182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19290 E=    -120.400619354950     steps=   62 RMS= 0.56006E-02 Markov E=    -119.962000559130     t=     1182.1
guidesymopt> initial guidesym value for identity orientation=    -20.11563525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34735484    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68569975     iterations=     8 aa    -0.111876       -0.181589         1.64763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60368225     iterations=    10 aa     0.959121       -0.459604        -2.13705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22575619     iterations=     8 aa     0.805358E-01     1.52471        0.404034    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77791382     iterations=    15 aa     -1.16939         2.24314         1.47888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25614806     iterations=     6 aa    -0.969226E-01     1.99175       -0.973779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25614806     iterations=    12 aa     0.145115         2.03537        -1.12418    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07060429     iterations=     9 aa    -0.897287       -0.913002        -2.63014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36923719     iterations=    13 aa     0.996004        -1.40421        -1.94954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68569975     iterations=     7 aa      2.42987        -1.76802       -0.209432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39464243     iterations=     7 aa     0.447145         1.73244       -0.389306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25614806     iterations=     8 aa     -1.02224        -1.38779        -2.30490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68569975     iterations=     8 aa    -0.125401        0.213827        -2.45563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77791382     iterations=    10 aa     -1.18213        0.648169        -2.09449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20983358     iterations=    13 aa     0.325201        0.528393        -1.86810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60368225     iterations=     9 aa     -1.19155        -1.97905        0.332296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36923719     iterations=     9 aa     -1.48350         1.33913        -1.39028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36426093     iterations=    10 aa    -0.393445       -0.156085       -0.665923    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07060429     iterations=    12 aa     -2.46014       -0.747097         1.15418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13121241     iterations=     9 aa    -0.393006E-01    -2.17204       -0.267076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36923719     iterations=    15 aa     -1.72957        0.650444       -0.892385    
guidesymopt> BEST orientation guidesym value     -21.07060429     for aa    -0.8972865917       -0.9130016055        -2.630138710     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4006194     RMS=    0.5600597015E-02
guidesymcheck> mean and sd:         0.4132092591        0.2923786102 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4101034076        0.3012591723 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19291 E=    -120.399352519847     steps=   74 RMS= 0.63753E-02 Markov E=    -120.400619354950     t=     1182.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19292 E=    -120.400692197342     steps=   92 RMS= 0.55270E-02 Markov E=    -120.399352519847     t=     1182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19293 E=    -120.400057262790     steps=  100 RMS= 0.71892E-02 Markov E=    -120.400692197342     t=     1182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19294 E=    -119.578913585717     steps=  116 RMS= 0.55687E-02 Markov E=    -120.400057262790     t=     1182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19295 E=    -119.705594386056     steps=   59 RMS= 0.76095E-02 Markov E=    -120.400057262790     t=     1182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19296 E=    -120.254216449805     steps=   58 RMS= 0.75454E-02 Markov E=    -120.400057262790     t=     1182.4
guidesymopt> initial guidesym value for identity orientation=    -20.16143918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73735505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27228210     iterations=     8 aa    -0.846419E-01     1.18568        0.848843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14586451     iterations=     7 aa    -0.363273        -1.54102       -0.706794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27228210     iterations=    11 aa     -1.93494       -0.873385       -0.923597    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73735505     iterations=     9 aa      2.92781        0.233781       -0.174760E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99961514     iterations=     8 aa     0.814894E-01   -0.594460        -1.73430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24734372     iterations=     6 aa     -1.96016        0.792703         2.23072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07161928     iterations=     7 aa    -0.279408         1.72002         1.39396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07161928     iterations=     7 aa     -1.43294       -0.741026       -0.541748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72312157     iterations=    13 aa     0.800538        0.187596       -0.762449    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88211152     iterations=    12 aa     -1.10370       -0.198737       -0.906515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33657159     iterations=     7 aa     0.221929         1.84075       -0.235700    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24734372     iterations=    10 aa    -0.823134         1.46223         1.33165    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07134920     iterations=    12 aa    -0.100250       -0.988417        -1.37072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14586451     iterations=     8 aa     -2.09998       -0.101927         2.01007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54181149     iterations=    10 aa    -0.719069        -1.31394         2.53579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26755480     iterations=     9 aa     -2.60484        -1.10997       -0.205051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72312157     iterations=    12 aa      2.22682        -2.06445         1.26272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20993835     iterations=    14 aa     0.960137        -1.00048       -0.441731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67640008     iterations=    27 aa     -1.22128       -0.634044         2.18097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67640008     iterations=    14 aa     -1.18647       -0.354843E-01     1.41578    
guidesymopt> BEST orientation guidesym value     -21.07134920     for aa    -0.1002496019       -0.9884174875        -1.370717033     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2542164     RMS=    0.7545390199E-02
guidesymcheck> mean and sd:         0.4106063873        0.2826252902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4105674570        0.2945711772 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19297 E=    -119.059741382012     steps=   69 RMS= 0.51596E-02 Markov E=    -120.254216449805     t=     1182.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19298 E=    -119.459217081259     steps=  112 RMS= 0.71357E-02 Markov E=    -120.254216449805     t=     1182.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19299 E=    -120.221815401583     steps=  154 RMS= 0.66782E-02 Markov E=    -120.254216449805     t=     1182.6
guidesymopt> initial guidesym value for identity orientation=    -19.98810649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22709833    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57793564     iterations=    10 aa     -1.11211       -0.444769         1.45911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07144627     iterations=    12 aa     -2.16428       -0.467123E-01    0.402328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14443596     iterations=    16 aa     0.325567         1.27496       -0.314612    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84348899     iterations=    13 aa    -0.332215        -1.01578        -1.84997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14443596     iterations=    19 aa      1.91466       -0.138971        -2.50088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52585526     iterations=    13 aa      1.00882        0.340064E-01    -1.77536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32752230     iterations=    10 aa     0.941528         1.17180         1.00976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74121711     iterations=    12 aa     -1.04712         2.22003         1.52727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32752230     iterations=     6 aa    -0.291852        -2.02428         1.61075    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84348899     iterations=    10 aa    -0.291088         2.28663       -0.599591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71953653     iterations=    13 aa     0.518094        0.597773        0.368536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28262832     iterations=     5 aa     -2.81405         1.04998       -0.348860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71953653     iterations=     9 aa     -2.44444       -0.398732E-01   -0.610323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07144627     iterations=    10 aa     -2.00177        0.750524       -0.409268E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66725274     iterations=    10 aa    -0.195183E-01   -0.274869         2.05650    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84348899     iterations=    10 aa      1.09568        0.538856         2.43632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66725274     iterations=    15 aa     0.915370E-01   -0.310394         2.76592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92161451     iterations=    12 aa      1.71883       -0.862719         1.12705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71953653     iterations=    11 aa     0.737428        0.299560       -0.523708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74121711     iterations=    14 aa     -1.20135       -0.815320E-01    -1.07385    
guidesymopt> BEST orientation guidesym value     -20.84348899     for aa    -0.2910875060         2.286630597       -0.5995911626     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2218154     RMS=    0.6678186643E-02
guidesymcheck> mean and sd:         0.4176516162        0.2885256038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4388018803        1.4388018803       -3.6227937816
guidesymcheck> mean and sd:         0.4521391512        0.3222356138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4551299116        2.3002483024       -3.2501970983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19300 E=    -119.977762017145     steps=   84 RMS= 0.71569E-02 Markov E=    -120.221815401583     t=     1182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19301 E=    -119.804296395473     steps=   82 RMS= 0.78101E-02 Markov E=    -120.221815401583     t=     1182.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19302 E=    -119.931786784177     steps=   83 RMS= 0.77526E-02 Markov E=    -120.221815401583     t=     1182.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19303 E=    -119.856073932961     steps=  196 RMS= 0.58651E-02 Markov E=    -120.221815401583     t=     1182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19304 E=    -119.852172923717     steps=  127 RMS= 0.78377E-02 Markov E=    -120.221815401583     t=     1182.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19305 E=    -119.332309343770     steps=   91 RMS= 0.63018E-02 Markov E=    -120.221815401583     t=     1183.0
guidesymopt> initial guidesym value for identity orientation=    -19.56082789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53638740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87619388     iterations=    12 aa     0.470060       -0.403392         3.51165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25785852     iterations=    13 aa      1.18054        0.169662         1.84948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53638740     iterations=    10 aa     -1.05724        -2.24203        -1.20424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96210295     iterations=     8 aa    -0.689758         1.61949       -0.895827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37094045     iterations=    10 aa    -0.496101       -0.998543        0.856002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37094045     iterations=     9 aa     -1.17904        0.339162        -1.62638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00787939     iterations=     8 aa    -0.828223        -1.53446       -0.519814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87619388     iterations=    15 aa    -0.336393        0.383532        -2.95250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55265123     iterations=     6 aa    -0.467301       -0.423625E-01    0.727043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25785852     iterations=    22 aa    -0.371872        -1.12472        -1.81390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14003417     iterations=    15 aa      2.37013         1.67063        -1.25818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25785852     iterations=    22 aa     0.659168       -0.763173        0.466091E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25785852     iterations=    13 aa    -0.639115        -1.10564        -2.16650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96210295     iterations=     8 aa     0.969765        -1.11996       -0.473462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00787939     iterations=    12 aa      1.14256         1.01729        -1.14044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82303581     iterations=    11 aa    -0.173104         2.13216       -0.185346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97767801     iterations=     7 aa     0.606594       -0.798620        -2.31923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35576228     iterations=    10 aa     -2.33696       -0.563355       -0.500481    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53638740     iterations=    17 aa     -1.10880        -2.23042        -1.22102    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53638740     iterations=     9 aa      2.36359        0.849262         1.24847    
guidesymopt> BEST orientation guidesym value     -20.53638740     for aa     -1.057241264        -2.242029576        -1.204241548     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3323093     RMS=    0.6301843298E-02
guidesymcheck> mean and sd:         0.4610541496        0.3300741015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4874584331        0.3528349590 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19306 E=    -118.693578255837     steps=   68 RMS= 0.63509E-02 Markov E=    -119.332309343770     t=     1183.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19307 E=    -119.863176172074     steps=  145 RMS= 0.75285E-02 Markov E=    -119.332309343770     t=     1183.1
guidesymopt> initial guidesym value for identity orientation=    -19.49401170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98909464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.62403539     iterations=     9 aa     -1.30769       -0.779501       -0.887123    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14606421     iterations=    12 aa     -2.43521         1.49341        -1.27794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98909464     iterations=     7 aa    -0.639164         2.26935         1.38281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85688532     iterations=    15 aa     0.805951         2.63156        0.440001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73145855     iterations=    10 aa     -1.32120        -1.90212         1.03531    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.14606421     iterations=    10 aa     -2.47044         1.36970        -1.26162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52266292     iterations=     9 aa     0.987063E-01     1.46272       -0.419332E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09547837     iterations=    12 aa    -0.708485        0.701770        0.649312E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09547837     iterations=    12 aa     0.825389        -2.01233       -0.423150    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.14606421     iterations=    12 aa      3.07248       -0.691922         1.32679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98909464     iterations=    18 aa      1.86656        0.792054       -0.332465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62403539     iterations=    10 aa      1.55915        0.825551       -0.888610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09547837     iterations=    15 aa     -1.00037        0.292068        0.971132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65424750     iterations=     9 aa      2.02011        -1.48757         1.80673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62566990     iterations=    10 aa      1.14662        -1.09709        0.268715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89046200     iterations=     7 aa     -1.87003         1.18856        0.933013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54604846     iterations=    14 aa     -1.88035         2.45980        0.918113E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.20675319     iterations=    22 aa     0.121705         2.36501       -0.842641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74435484     iterations=    12 aa      1.19851       -0.606858        -2.04170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85688532     iterations=     8 aa    -0.400618       -0.254197        0.280348E-01
guidesymopt> BEST orientation guidesym value     -20.20675319     for aa     0.1217054686         2.365011210       -0.8426405114     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8631762     RMS=    0.7528495604E-02
guidesymcheck> mean and sd:         0.4699609152        0.4011106967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.5833043859        2.5833043859       -3.8756456482
guidesymcheck> mean and sd:         0.4687807005        0.3194256272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4927341913        2.5265112902       -3.4001385329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19308 E=    -119.212833156304     steps=   96 RMS= 0.77245E-02 Markov E=    -119.863176172074     t=     1183.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19309 E=    -120.288181212601     steps=  107 RMS= 0.78825E-02 Markov E=    -119.863176172074     t=     1183.3
guidesymopt> initial guidesym value for identity orientation=    -19.95101363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45126370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98016855     iterations=     9 aa     0.487934        -2.07133        -1.62310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09806628     iterations=     5 aa    -0.407146        0.281341        -2.18360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98016855     iterations=     7 aa     0.727876        -1.91365        -1.46764    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50847171     iterations=     8 aa     0.226879       -0.947058       -0.963528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25708494     iterations=     9 aa      1.58982         1.62201       -0.204992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36504046     iterations=     7 aa     -1.99933         1.04770        0.849699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06364236     iterations=    12 aa    -0.254558         1.06986       -0.197521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36092948     iterations=    12 aa     0.146834        0.901361        0.854531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45126370     iterations=    14 aa      2.17116         1.49485         1.48305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36504046     iterations=    16 aa     -1.18456       -0.707221        -2.43758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36191165     iterations=     9 aa     0.380301        0.671777        0.554945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94946959     iterations=    17 aa      1.02624       -0.417715        -1.65482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88658578     iterations=    11 aa      1.18781        0.820656       -0.551834    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71674533     iterations=     8 aa     -1.02917        0.231508         2.26595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04572785     iterations=    11 aa      1.43397       -0.317528        -1.59478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10334923     iterations=    14 aa    -0.992786        -1.00087        -1.31931    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55906452     iterations=    17 aa     0.850170         1.87339        0.569490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04572785     iterations=    10 aa     -1.97289       -0.555270E-01   -0.951682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96217313     iterations=    14 aa     -1.68772       -0.718796        -1.52881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10334923     iterations=    14 aa     -1.59782       -0.452597        -2.12694    
guidesymopt> BEST orientation guidesym value     -20.55906452     for aa     0.8501702430         1.873392364        0.5694898555     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2881812     RMS=    0.7882529032E-02
guidesymcheck> mean and sd:         0.4619691393        0.3681316377 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6339299757        1.6339299757       -3.9166199709
      63        1.8814491294        1.8814491294       -3.8099496614
guidesymcheck> suggest replacing atom       63 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19310 E=     -119.2660773909 steps=   98 RMS= 0.75219E-02                               t=     1183.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19311 E=     -119.5020693362 steps=  131 RMS= 0.76229E-02                               t=     1183.4
guidesymcheck> mean and sd:         0.4810197785        0.3919709597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8814491294        3.7628982589       -3.7173913109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19312 E=    -118.837806989222     steps=   57 RMS= 0.76406E-02 Markov E=    -120.288181212601     t=     1183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19313 E=    -120.287667775708     steps=   61 RMS= 0.68961E-02 Markov E=    -120.288181212601     t=     1183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19314 E=    -119.651455688433     steps=  104 RMS= 0.46923E-02 Markov E=    -120.287667775708     t=     1183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19315 E=    -119.688533508092     steps=   68 RMS= 0.66261E-02 Markov E=    -120.287667775708     t=     1183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19316 E=    -119.563291378544     steps=  137 RMS= 0.74726E-02 Markov E=    -120.287667775708     t=     1183.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19317 E=    -120.287864263389     steps=   60 RMS= 0.67662E-02 Markov E=    -120.287667775708     t=     1183.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19318 E=    -120.191191402235     steps=  146 RMS= 0.60146E-02 Markov E=    -120.287864263389     t=     1183.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19319 E=    -119.952400059329     steps=   94 RMS= 0.76533E-02 Markov E=    -120.287864263389     t=     1183.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19320 E=    -120.288615696110     steps=   95 RMS= 0.66390E-02 Markov E=    -120.287864263389     t=     1183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19321 E=    -119.406858433219     steps=   87 RMS= 0.58722E-02 Markov E=    -120.288615696110     t=     1184.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19322 E=    -120.142360908909     steps=   66 RMS= 0.60218E-02 Markov E=    -120.288615696110     t=     1184.0
guidesymopt> initial guidesym value for identity orientation=    -20.42621435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48595209    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56900344     iterations=    14 aa     0.292758        0.824887        0.638349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50958145     iterations=    19 aa     -1.67576         1.47176        0.168008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17663388     iterations=    10 aa      1.73342         1.72980         1.80378    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42673162     iterations=    14 aa    -0.409901        0.909620       -0.618145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14111992     iterations=    24 aa      1.14943        0.897101         1.98630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03974751     iterations=     7 aa     -1.79912        -1.31250        0.699339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05828261     iterations=    10 aa      1.09062        -1.10398         1.62785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41726751     iterations=    10 aa     0.508501         2.46327        -2.16470    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62048994     iterations=    12 aa      1.76235         1.00155       -0.204756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42673162     iterations=    21 aa      1.31531         2.83533         1.55092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56900344     iterations=    11 aa     0.756250        0.444070       -0.670805    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56900344     iterations=    17 aa     -1.02843        0.819933         2.87039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38040642     iterations=    19 aa    -0.360479         2.07017        -1.64868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00816054     iterations=     6 aa     0.432282       -0.119589         1.72683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82248999     iterations=    15 aa      2.18948         2.43624        0.783646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49246821     iterations=    12 aa     0.108894         2.31360        0.630959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56900344     iterations=    30 aa    -0.988549        0.834988         2.82351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95022001     iterations=    15 aa    -0.201377         1.65730        -2.29673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05828261     iterations=     9 aa     -1.64097         1.30879         1.49132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13619672     iterations=    13 aa      1.29849         1.13605        -2.34940    
guidesymopt> BEST orientation guidesym value     -20.62048994     for aa      1.762351792         1.001545794       -0.2047559027     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1423609     RMS=    0.6021834331E-02
guidesymcheck> mean and sd:         0.4747534735        0.4111161266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.9299447350        1.9299447350       -2.7254396355
guidesymcheck> mean and sd:         0.4654935904        0.4052127795 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6933636416        3.3867272833       -3.7711026746
      32        2.1855607955        2.7648981846       -3.3140709092
guidesymcheck> suggest replacing atom       32 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19323 E=     -119.2041967245 steps=  126 RMS= 0.65941E-02                               t=     1184.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19324 E=     -119.0708189438 steps=  112 RMS= 0.45965E-02                               t=     1184.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19325 E=    -118.385325044050     steps=  119 RMS= 0.75771E-02 Markov E=    -120.142360908909     t=     1184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19326 E=    -119.310758899351     steps=  133 RMS= 0.69391E-02 Markov E=    -120.142360908909     t=     1184.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19327 E=    -120.129720503463     steps=   74 RMS= 0.58671E-02 Markov E=    -120.142360908909     t=     1184.3
guidesymopt> initial guidesym value for identity orientation=    -20.46672960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59553638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67146640     iterations=     9 aa     0.609462         2.37362       -0.972964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67146640     iterations=    23 aa      1.04286        0.107723         1.77834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24729321     iterations=    12 aa     0.274916         1.55332        0.161346E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61194754     iterations=     9 aa     0.891263        -1.98190       -0.363411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24537603     iterations=     7 aa     -1.95601       -0.170318        -1.12280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42497010     iterations=    22 aa    -0.938236        -2.14792       -0.857268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42497010     iterations=    13 aa      2.51114       -0.709966E-01     1.17391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29711381     iterations=    15 aa    -0.519793         1.73392        0.459633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24537603     iterations=     6 aa     -1.32786         1.29248         2.33972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15904170     iterations=     8 aa      1.35673         1.55553         1.19187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97428235     iterations=     7 aa    -0.958485        -2.60709       -0.633627    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71221189     iterations=    10 aa    -0.495992       -0.997836        0.758373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57103608     iterations=     9 aa    -0.817916E-02    0.789801E-01     1.27697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24729321     iterations=    11 aa     -1.93279       -0.252281        -1.86546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99060618     iterations=     7 aa     0.964615         1.53578        0.888890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24729321     iterations=     7 aa     -1.20708         1.30541         1.41766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29711381     iterations=     9 aa      1.87616       -0.219543         2.33921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67146640     iterations=    12 aa     -2.24444        0.591992        0.638170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52354004     iterations=     6 aa      1.41382       -0.254041       -0.197691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29711381     iterations=    11 aa     0.903664        -1.14097         1.16512    
guidesymopt> BEST orientation guidesym value     -20.71221189     for aa    -0.4959915817       -0.9978356797        0.7583725339     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1297205     RMS=    0.5867063516E-02
guidesymcheck> mean and sd:         0.4406098269        0.3754937826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.0791812955        2.0791812955       -3.3436712597
guidesymcheck> mean and sd:         0.4502067701        0.3785518712 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.6817423468        2.3421378491       -3.5498208824
      57        1.9350163067        3.3528805346       -2.7441987522
guidesymcheck> suggest replacing atom       57 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19328 E=     -119.4092305045 steps=  106 RMS= 0.60264E-02                               t=     1184.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19329 E=     -118.5358468620 steps=   43 RMS= 0.47341E-02                               t=     1184.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19330 E=    -118.911947878121     steps=  113 RMS= 0.73454E-02 Markov E=    -120.129720503463     t=     1184.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19331 E=    -120.050151173274     steps=  101 RMS= 0.63410E-02 Markov E=    -120.129720503463     t=     1184.6
guidesymopt> initial guidesym value for identity orientation=    -20.48807452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61244299    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03081790     iterations=    10 aa    -0.627147        -2.52559         1.23236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43991113     iterations=    12 aa      1.21856        0.808698         1.03723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43991113     iterations=    11 aa    -0.932092         1.80395        -1.45883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43991113     iterations=     8 aa     -1.76042       -0.403452E-01    0.923708E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81967618     iterations=    13 aa    -0.107793        0.976170         1.45850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22564164     iterations=    16 aa    -0.980617       -0.926073         1.73095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58036694     iterations=    17 aa      1.03882        0.113199         1.83875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10648838     iterations=     7 aa     0.147747E-01    -1.10851         2.78609    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81967618     iterations=    14 aa     -1.95686         2.25186        -1.39894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43991113     iterations=    11 aa     0.591483        -1.58597        -1.88784    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81967618     iterations=    14 aa    -0.405745        -2.27182        0.526793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58036694     iterations=    11 aa      2.16588         1.81418        -1.34708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17467728     iterations=    17 aa      1.07365         2.30736        -1.69892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11917332     iterations=     9 aa    -0.463109         2.28636         2.16024    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85794691     iterations=     9 aa    -0.941469         2.24149         1.45302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12326153     iterations=     7 aa     -1.95262        0.495625       -0.964635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65807997     iterations=     8 aa    -0.158214        0.895772       -0.538602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58036694     iterations=    11 aa     0.900528       -0.273110         1.10213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43991113     iterations=     9 aa     -1.67498       -0.656704        0.598626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17482080     iterations=     5 aa     -2.00142         1.91202        0.193953    
guidesymopt> BEST orientation guidesym value     -20.85794691     for aa    -0.9414687123         2.241487682         1.453017852     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0501512     RMS=    0.6340955739E-02
guidesymcheck> mean and sd:         0.4641994786        0.4448753537 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.9153491383        1.9153491383       -3.1154228049
      55        1.9937918467        1.9937918467       -3.5544346718
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19332 E=     -118.6519989555 steps=   61 RMS= 0.76605E-02                               t=     1184.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19333 E=     -120.0506116872 steps=   41 RMS= 0.47924E-02                               t=     1184.6
guidesymcheck> mean and sd:         0.4493351961        0.4201219744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0368494227        2.6538597857       -3.4140311725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19334 E=    -120.134433031397     steps=   79 RMS= 0.68453E-02 Markov E=    -120.050151173274     t=     1184.7
guidesymopt> initial guidesym value for identity orientation=    -20.31324530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82809112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37756875     iterations=    15 aa     0.536842        -2.15800        -1.23341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51952772     iterations=     8 aa     0.775938        0.309295         2.07001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25296174     iterations=     8 aa     0.246195       -0.291191        0.500495    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82820082     iterations=    14 aa    -0.862216         2.33151         1.08889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19108637     iterations=    12 aa     0.182685E-01     2.58786       -0.124160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56639731     iterations=    13 aa    -0.703582         1.49443        0.918824    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82809112     iterations=    16 aa    -0.396233        0.998634         1.95822    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86491133     iterations=    26 aa     0.960001        -3.05535        -1.57053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56639731     iterations=     8 aa     0.485265E-01     1.57666        0.190381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82809112     iterations=    17 aa     0.496452        -2.37667        0.905250    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90143178     iterations=    19 aa      1.01781        -2.83970        -1.83741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38695823     iterations=    13 aa      2.60750        0.179872E-01   -0.454205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51952772     iterations=     8 aa     0.318527       -0.626971       -0.756990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58071120     iterations=     9 aa     0.441425        -1.67205        -2.05898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41099449     iterations=    15 aa     0.217675        0.493748E-01   -0.287828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39837069     iterations=    15 aa     0.971679        0.368055       -0.331637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46787129     iterations=     8 aa     0.963024E-01    0.156731       -0.876814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26187447     iterations=    12 aa     0.332041        -1.15458        -2.38809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82809112     iterations=    12 aa     -1.78888        -1.37971       -0.245489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41099449     iterations=     9 aa      1.12753        -2.91192        0.348720    
guidesymopt> BEST orientation guidesym value     -20.90143178     for aa      1.017808011        -2.839701842        -1.837410723     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1344330     RMS=    0.6845289936E-02
guidesymcheck> mean and sd:         0.4467398002        0.3877975690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0267510697        2.0267510697       -3.6130384407
guidesymcheck> mean and sd:         0.4549919785        0.3839677222 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7844291232        2.6800518008       -3.1483842529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19335 E=    -119.472110332623     steps=  135 RMS= 0.74951E-02 Markov E=    -120.134433031397     t=     1184.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19336 E=    -119.331484374434     steps=  166 RMS= 0.63858E-02 Markov E=    -120.134433031397     t=     1184.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19337 E=    -119.551965505168     steps=  170 RMS= 0.58369E-02 Markov E=    -120.134433031397     t=     1185.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19338 E=    -120.113854419242     steps=  112 RMS= 0.75396E-02 Markov E=    -120.134433031397     t=     1185.1
guidesymopt> initial guidesym value for identity orientation=    -20.14293692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50603242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25254996     iterations=     6 aa     -1.80489        0.722918       -0.478387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16050346     iterations=    19 aa     -1.99350       -0.456339       -0.238133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26890330     iterations=    11 aa      1.14645         1.20178         1.35190    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95931740     iterations=    16 aa     -1.10700         2.11123         1.43886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87320630     iterations=     9 aa     -2.55539        0.753223        -1.05159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21122410     iterations=    12 aa    -0.588205        -1.66198        -1.67502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17222504     iterations=    17 aa     -2.42312         1.10349        0.418837E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25818993     iterations=     6 aa      1.43021        -2.24554       -0.649806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35157897     iterations=    10 aa     -2.16020        0.922346        -1.46558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88213532     iterations=    10 aa    -0.498935        -1.04194        -2.08589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88213532     iterations=    13 aa      1.51453         2.13544        -1.27674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87320630     iterations=    10 aa     -2.16262        -1.02161       -0.465917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46498814     iterations=    21 aa    -0.325245        -1.57663       -0.930265E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95931740     iterations=    11 aa     -1.31376        0.725435        -2.27588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88213532     iterations=    17 aa     -2.42306       -0.356515         1.05179    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50603242     iterations=     7 aa      2.27681         1.02389       -0.630488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88213532     iterations=    19 aa     -1.57022        -2.68963         1.47771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88213532     iterations=    12 aa     0.559886       -0.748072       -0.101794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50603242     iterations=    11 aa    -0.957144        0.991538E-01    -2.30689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87320630     iterations=    10 aa     0.951156       -0.127382        -1.97549    
guidesymopt> BEST orientation guidesym value     -20.95931740     for aa     -1.107002458         2.111227293         1.438863951     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1138544     RMS=    0.7539618712E-02
guidesymcheck> mean and sd:         0.3986809050        0.2900955908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.2938983701        1.2938983701       -2.9244465185
guidesymcheck> mean and sd:         0.3946749324        0.2776151580 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19339 E=    -119.869814040695     steps=  108 RMS= 0.77343E-02 Markov E=    -120.113854419242     t=     1185.2
guidesymopt> initial guidesym value for identity orientation=    -20.23682502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44647282    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21372193     iterations=     9 aa     0.740322       -0.857225         1.62493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91766826     iterations=    20 aa      2.25893         1.13638         1.12289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48499502     iterations=    18 aa     0.401841         1.21082        -1.63229    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36973237     iterations=    11 aa      1.82122        0.523523        -1.78837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75107844     iterations=    14 aa     0.369888E-01    -1.01949        -1.35223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75107844     iterations=    11 aa      1.08699        0.316968         1.97875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44647282     iterations=     7 aa     0.611239E-01    0.140523       -0.943798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36973237     iterations=     8 aa     -1.38855         1.11868         1.51856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23686420     iterations=    22 aa     -1.09209        0.103261        -2.52693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34433473     iterations=     8 aa     0.113795        0.375643         2.90762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89099433     iterations=    10 aa     0.533030         2.01412        0.614552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23686420     iterations=     8 aa      1.17825         2.03221       -0.218396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38457014     iterations=    22 aa     0.663540         1.34631         1.87977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75107844     iterations=     7 aa     0.261479       -0.938058       -0.921559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59045558     iterations=    11 aa    -0.229248         1.34700         1.30031    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31148990     iterations=    10 aa    -0.715104        0.340968        -1.13097    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91766826     iterations=    11 aa     0.252290        -2.36106       -0.832269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75107844     iterations=     8 aa    -0.342578        -1.07707        -1.97002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67236037     iterations=    16 aa     0.272168E-01    0.880395         1.06359    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91766826     iterations=    15 aa     -1.01250       -0.362331         1.85938    
guidesymopt> BEST orientation guidesym value     -20.91766826     for aa     -1.012496021       -0.3623313283         1.859378776     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8698140     RMS=    0.7734307058E-02
guidesymcheck> mean and sd:         0.4249026995        0.2688488087 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4237459134        0.2942335282 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5210870647        2.3531879695       -3.2021515793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19340 E=    -118.541563486972     steps=  102 RMS= 0.77836E-02 Markov E=    -119.869814040695     t=     1185.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19341 E=    -119.066699532329     steps=  112 RMS= 0.69477E-02 Markov E=    -119.869814040695     t=     1185.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19342 E=    -119.302468646557     steps=  132 RMS= 0.75749E-02 Markov E=    -119.869814040695     t=     1185.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19343 E=    -119.449430830834     steps=  135 RMS= 0.72901E-02 Markov E=    -119.869814040695     t=     1185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19344 E=    -119.379179792250     steps=   95 RMS= 0.73650E-02 Markov E=    -119.869814040695     t=     1185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19345 E=    -119.973798485453     steps=   95 RMS= 0.78504E-02 Markov E=    -119.869814040695     t=     1185.6
guidesymopt> initial guidesym value for identity orientation=    -20.16894375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18415785    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33117071     iterations=     7 aa    -0.180111       -0.853996         2.59404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36560231     iterations=     9 aa     -2.23614         1.84232       -0.251997    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66600075     iterations=     8 aa     -2.27203        0.395524        0.644872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42669596     iterations=     6 aa     0.918640        -1.89148         1.45780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52527514     iterations=    10 aa     -2.09779        -1.01595       -0.435682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30817204     iterations=    12 aa    -0.646732       -0.441311         2.77894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27402723     iterations=    10 aa    -0.848909        -1.03870       -0.694759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13087003     iterations=     8 aa     -1.71658        -2.46862       -0.444526    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71554021     iterations=    20 aa    -0.418294        -1.01197        0.630437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30373267     iterations=    12 aa     0.384496         1.93019         1.52663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70865140     iterations=    17 aa    -0.808766E-01    -2.39785       -0.963183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42669596     iterations=     9 aa     -1.75900       -0.682868       -0.793425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30373267     iterations=    10 aa    -0.771436         1.84311        -2.24745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52527514     iterations=    12 aa     0.996996       -0.141485        -1.89190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36560231     iterations=    12 aa     0.255948       -0.163628        -1.02511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70865140     iterations=    10 aa    -0.944401        -2.40060        -1.24149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17215147     iterations=     6 aa    -0.737182       -0.565727        -1.21363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33117071     iterations=    14 aa      1.08454        -2.55428       -0.841831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66600075     iterations=     9 aa    -0.615134E-01    -1.02963        -1.57785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27402723     iterations=    11 aa      2.27947       -0.662208E-01    -1.69647    
guidesymopt> BEST orientation guidesym value     -20.71554021     for aa    -0.4182943312        -1.011970437        0.6304372704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9737985     RMS=    0.7850442878E-02
guidesymcheck> mean and sd:         0.4560436689        0.3332256370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4984813755        1.4984813755       -3.6285149373
guidesymcheck> mean and sd:         0.4683856579        0.3823383450 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6430517744        1.9502477849       -3.5441404187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19346 E=    -119.448564781674     steps=  115 RMS= 0.65184E-02 Markov E=    -119.973798485453     t=     1185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19347 E=    -118.825578165677     steps=   63 RMS= 0.78375E-02 Markov E=    -119.973798485453     t=     1185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19348 E=    -119.578846377070     steps=   97 RMS= 0.73822E-02 Markov E=    -119.973798485453     t=     1185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19349 E=    -119.240946641226     steps=  133 RMS= 0.79870E-02 Markov E=    -119.973798485453     t=     1185.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19350 E=    -119.787400474124     steps=  127 RMS= 0.71193E-02 Markov E=    -119.973798485453     t=     1185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19351 E=    -119.459500981583     steps=   99 RMS= 0.66153E-02 Markov E=    -119.973798485453     t=     1185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19352 E=    -119.136260698690     steps=  138 RMS= 0.75786E-02 Markov E=    -119.973798485453     t=     1186.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19353 E=    -119.790697866205     steps=   73 RMS= 0.59281E-02 Markov E=    -119.973798485453     t=     1186.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19354 E=    -120.084467305889     steps=   59 RMS= 0.55726E-02 Markov E=    -119.973798485453     t=     1186.1
guidesymopt> initial guidesym value for identity orientation=    -20.15825951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34298265    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42308682     iterations=    15 aa     -1.84601       -0.785568       -0.527227    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42308682     iterations=     7 aa     0.329923        -2.14450         1.14342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34866610     iterations=     8 aa      1.70532        0.969881        -1.14891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34866610     iterations=     8 aa     0.239490         1.78453        0.131083    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56486815     iterations=    11 aa     -2.44435       -0.128558       -0.822339    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92027123     iterations=     7 aa      2.42759        -1.03871        0.905099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28273771     iterations=     7 aa    -0.505654E-01     1.11637       -0.578492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33482312     iterations=    21 aa    -0.564375       -0.377204         1.02656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33482312     iterations=    13 aa      1.80309        -1.93487       -0.682973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27009349     iterations=     7 aa     -2.76924       -0.651517        0.121658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16669418     iterations=     9 aa     0.246988         2.25433         1.37044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09877135     iterations=    15 aa      1.11077        -1.49738        -1.21082    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28273771     iterations=     8 aa      2.29153       -0.328229         1.23813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16796753     iterations=     7 aa    -0.472478        -1.02045         2.68397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45943830     iterations=     8 aa      1.66836        -1.64877         1.81479    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56486815     iterations=    10 aa     -1.83895         2.44560        -1.34312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33482312     iterations=    11 aa      2.39754        0.724036        0.197410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22858737     iterations=     9 aa     0.312888       -0.392248        -1.11460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30821408     iterations=    23 aa     -1.25207         1.22845         1.44609    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33482312     iterations=    10 aa    -0.559506       -0.388074         1.05969    
guidesymopt> BEST orientation guidesym value     -20.56486815     for aa     -1.838953821         2.445601462        -1.343115479     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0844673     RMS=    0.5572626439E-02
guidesymcheck> mean and sd:         0.4959828423        0.3220422368 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5144739729        0.3410595497 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19355 E=    -118.936213478972     steps=  100 RMS= 0.62756E-02 Markov E=    -120.084467305889     t=     1186.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19356 E=    -118.709507550976     steps=  117 RMS= 0.61590E-02 Markov E=    -120.084467305889     t=     1186.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19357 E=    -119.779636562450     steps=   92 RMS= 0.67592E-02 Markov E=    -120.084467305889     t=     1186.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19358 E=    -119.576817616667     steps=  125 RMS= 0.68018E-02 Markov E=    -120.084467305889     t=     1186.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19359 E=    -120.017185993479     steps=   79 RMS= 0.71653E-02 Markov E=    -120.084467305889     t=     1186.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19360 E=    -120.084222198028     steps=   79 RMS= 0.79678E-02 Markov E=    -120.084467305889     t=     1186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19361 E=    -119.290077913072     steps=  103 RMS= 0.55326E-02 Markov E=    -120.084222198028     t=     1186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19362 E=    -118.134028263218     steps=   62 RMS= 0.71884E-02 Markov E=    -120.084222198028     t=     1186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19363 E=    -119.138193193089     steps=   97 RMS= 0.64888E-02 Markov E=    -120.084222198028     t=     1186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19364 E=    -119.317456450529     steps=   83 RMS= 0.62298E-02 Markov E=    -120.084222198028     t=     1186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19365 E=    -119.222493837903     steps=  137 RMS= 0.68679E-02 Markov E=    -120.084222198028     t=     1186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19366 E=    -119.443399215968     steps=   77 RMS= 0.76250E-02 Markov E=    -120.084222198028     t=     1186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19367 E=    -119.599290090218     steps=   67 RMS= 0.71008E-02 Markov E=    -120.084222198028     t=     1186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19368 E=    -120.151260104761     steps=   95 RMS= 0.68456E-02 Markov E=    -120.084222198028     t=     1186.9
guidesymopt> initial guidesym value for identity orientation=    -20.05914133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63080141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90783114     iterations=     6 aa      1.01193         2.10424        0.890856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15945910     iterations=     9 aa      1.61425       -0.713957        0.624083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44166136     iterations=    18 aa    -0.892235        0.209246         1.35871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59369351     iterations=     9 aa      1.02893       -0.323378        -2.17902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30785397     iterations=    12 aa     0.372091        0.593313        -2.34555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59369351     iterations=     9 aa     0.449193        0.734414        0.277421    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63080141     iterations=    21 aa     0.940341         1.10941         2.96400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14270504     iterations=    20 aa    -0.269143E-01    0.760342E-01     1.46034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19451671     iterations=    15 aa      1.17957        0.903483        0.994794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62245102     iterations=     8 aa      1.93169        -1.04790        0.207866    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63080141     iterations=    27 aa     -1.51596         1.63910       -0.351912E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19755496     iterations=    12 aa    -0.119052        -2.34362         1.23929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59369351     iterations=     9 aa    -0.174044        -2.36324        0.632656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17484884     iterations=    13 aa     -2.60924        0.625648         1.81795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59369351     iterations=    12 aa    -0.147632        -2.36822        0.643380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30785397     iterations=     7 aa     -2.17484        -2.02940       -0.826775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15248706     iterations=    25 aa      1.92743        -1.22847         1.01329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91805096     iterations=    15 aa      2.15354        0.569108        0.211416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62245102     iterations=    10 aa     0.483627         1.15042        -2.32494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18365413     iterations=    11 aa     0.673455         1.14844        0.175904    
guidesymopt> BEST orientation guidesym value     -20.63080141     for aa     -1.515959512         1.639102574       -0.3519123154E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1512601     RMS=    0.6845646991E-02
guidesymcheck> mean and sd:         0.4781799275        0.3595876027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7408011110        1.7408011110       -3.5045283269
guidesymcheck> mean and sd:         0.4756149331        0.3507143240 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19369 E=    -119.566610940522     steps=   80 RMS= 0.77317E-02 Markov E=    -120.151260104761     t=     1186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19370 E=    -118.848783465839     steps=   88 RMS= 0.68277E-02 Markov E=    -120.151260104761     t=     1187.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19371 E=    -120.101164988559     steps=   61 RMS= 0.79059E-02 Markov E=    -120.151260104761     t=     1187.0
guidesymopt> initial guidesym value for identity orientation=    -20.08570264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48735191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24137379     iterations=    13 aa     -1.60583         1.38036         1.48948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22998158     iterations=    17 aa     0.528129        -2.43132         1.43953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23644847     iterations=    11 aa     0.627501         1.59552         1.81208    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70711830     iterations=    14 aa     0.281435E-02    -1.17976         1.36290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51761028     iterations=    17 aa     0.528164        -1.23899        -1.01120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25105729     iterations=    11 aa    -0.339320         1.45065         1.43626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37833083     iterations=    12 aa     0.339841        -1.58442        0.567149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64816901     iterations=    11 aa     -2.35698        0.900968E-01    0.795714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22649827     iterations=    13 aa     -1.75724       -0.645371        0.438043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51761028     iterations=    22 aa      1.06628       -0.705542       -0.152305E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22649827     iterations=     8 aa     -1.80691       -0.433552        0.277013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37833083     iterations=     9 aa      2.05619        0.252899E-02    -2.07358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35835053     iterations=     6 aa    -0.447602E-02    0.580675        -1.23607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48735191     iterations=    16 aa     -2.03766        -1.05645         1.36275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61304896     iterations=     9 aa      1.20193        -2.30431         1.09910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22998158     iterations=    14 aa     0.895097        -1.17471        -2.42766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48735191     iterations=    13 aa     0.109801         2.20447        -1.19385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59288484     iterations=    10 aa      1.21748        -1.85623       -0.335333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22649827     iterations=    13 aa     0.659237         1.40036         1.82342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20729151     iterations=     7 aa     0.192081         1.75911        -2.24159    
guidesymopt> BEST orientation guidesym value     -20.70711830     for aa     0.2814353261E-02    -1.179763152         1.362899711     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1011650     RMS=    0.7905877987E-02
guidesymcheck> mean and sd:         0.4680354885        0.3411776116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4972811549        0.4069762120 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19372 E=    -120.128306212440     steps=   72 RMS= 0.53276E-02 Markov E=    -120.101164988559     t=     1187.1
guidesymopt> initial guidesym value for identity orientation=    -20.18073506    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61085775    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74922000     iterations=     9 aa    -0.975752        -2.08636        0.299535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25486957     iterations=    18 aa    -0.487223        -3.13231        0.822113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32050630     iterations=     7 aa     0.477528       -0.973096        0.264951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70208230     iterations=     7 aa     -1.04364       -0.395185         2.44860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25486957     iterations=     9 aa     0.541813        0.198362E-01    0.880097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72993928     iterations=     9 aa      1.29652        0.662278         1.86152    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24327115     iterations=    12 aa      1.59797        -1.52492        -1.54498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41092803     iterations=    14 aa     0.249931        -3.18140        0.352430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39906515     iterations=     8 aa     0.415973E-01     1.53755        -1.18336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44682462     iterations=     8 aa      1.85616        -1.04498        0.861824    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84132961     iterations=    10 aa      2.26815       -0.275628        -1.08414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38424420     iterations=    10 aa      1.23723        0.148881        -1.12364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33865427     iterations=    13 aa     -1.60172        -2.39664       -0.775171    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84132961     iterations=    17 aa     0.725960         1.98553        0.492303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72993928     iterations=    22 aa     -1.25364         1.48466       -0.334853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35661297     iterations=    10 aa     -1.14141        0.678797       -0.396833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74922000     iterations=    11 aa      1.01161       -0.273577        -2.05444    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84132961     iterations=    11 aa    -0.970972       -0.486061       -0.631718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39906515     iterations=     8 aa      1.10000        -1.31715       -0.687827E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35661297     iterations=     9 aa      1.78330        0.772670        0.982851    
guidesymopt> BEST orientation guidesym value     -20.84132961     for aa     0.7259604766         1.985527111        0.4923026524     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1283062     RMS=    0.5327579241E-02
guidesymcheck> mean and sd:         0.4442761103        0.3478856641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5740054932        1.5740054932       -3.8891568448
guidesymcheck> mean and sd:         0.4512792251        0.3436080219 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19373 E=    -119.844082077396     steps=   85 RMS= 0.73052E-02 Markov E=    -120.128306212440     t=     1187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19374 E=    -120.128611841650     steps=   59 RMS= 0.57896E-02 Markov E=    -120.128306212440     t=     1187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19375 E=    -119.403706823034     steps=   92 RMS= 0.66964E-02 Markov E=    -120.128611841650     t=     1187.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19376 E=    -119.030282675492     steps=   97 RMS= 0.75818E-02 Markov E=    -120.128611841650     t=     1187.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19377 E=    -120.235418858557     steps=   88 RMS= 0.71205E-02 Markov E=    -120.128611841650     t=     1187.4
guidesymopt> initial guidesym value for identity orientation=    -20.17093102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67718772    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67718772     iterations=     9 aa     0.535997E-01    -1.19248         1.38850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42733291     iterations=    18 aa     -1.94599         2.02747       -0.296763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02402869     iterations=    12 aa    -0.769984       -0.975523E-01    -1.84259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50205405     iterations=     8 aa      1.84016         1.30990         1.99306    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30181551     iterations=     7 aa     0.724558        -2.12271         1.44256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44844376     iterations=     8 aa    -0.872839        -1.94617         1.38654    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67718772     iterations=    12 aa     0.353803         2.10045        0.690676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39365815     iterations=    11 aa    -0.274052E-01     2.11824         1.70211    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67718772     iterations=    12 aa    -0.679041       -0.848816        0.106226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31663674     iterations=    16 aa     0.605604         1.94899         1.14644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02402869     iterations=     7 aa    -0.706989       -0.213240        -1.52567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66008962     iterations=    14 aa     0.594154        0.652400       -0.957617E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66008962     iterations=    12 aa    -0.458324        0.982843         2.07171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42733291     iterations=    15 aa     0.263477       -0.308837        -1.26726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27613368     iterations=     9 aa     0.849446E-01   -0.502061E-01    -1.58575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51485366     iterations=     9 aa     0.982082         1.48964         1.36222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31043777     iterations=    24 aa    -0.885374       -0.887970       -0.733776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31996072     iterations=    11 aa     0.196998         1.17182        -1.08522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08962066     iterations=    12 aa     0.203679E-01   -0.742950         2.16325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50205405     iterations=    11 aa      1.92822        0.583060         1.62893    
guidesymopt> BEST orientation guidesym value     -20.67718772     for aa     0.3538033610         2.100451619        0.6906763384     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2354189     RMS=    0.7120525833E-02
guidesymcheck> mean and sd:         0.4942982827        0.3793589197 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6863336396        1.6863336396       -3.2262931355
guidesymcheck> mean and sd:         0.4979049805        0.3701968424 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7515122435        1.8583758991       -3.3133608486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19378 E=    -119.413889259135     steps=   75 RMS= 0.73428E-02 Markov E=    -120.235418858557     t=     1187.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19379 E=    -119.669416799299     steps=  117 RMS= 0.59794E-02 Markov E=    -120.235418858557     t=     1187.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19380 E=    -119.483611883567     steps=  129 RMS= 0.68656E-02 Markov E=    -120.235418858557     t=     1187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19381 E=    -120.193022164221     steps=   99 RMS= 0.68261E-02 Markov E=    -120.235418858557     t=     1187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19382 E=    -120.377362651122     steps=   79 RMS= 0.74815E-02 Markov E=    -120.235418858557     t=     1187.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.33859313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49971199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48397536     iterations=    10 aa    -0.300078         3.15320       -0.431648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26426512     iterations=    11 aa    -0.802330        0.764738        0.656576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43778470     iterations=    13 aa     -2.17608        0.280295        -2.22580    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79057564     iterations=     9 aa     -2.33516        0.645793        -1.36263    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04665205     iterations=     9 aa     -2.07272        0.865169        0.418739    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79057564     iterations=    14 aa     -1.01846        -1.79421        0.136830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65808048     iterations=     7 aa     -1.20273        0.342776E-01    -1.49930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79057564     iterations=    15 aa     -2.21860       -0.221289        -1.00058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19600486     iterations=     8 aa     -2.25619         1.94533        0.346831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34226931     iterations=    10 aa      1.01511        -1.76578        -1.86821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02306131     iterations=     6 aa     -2.17542       -0.282011         1.88072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09117106     iterations=     8 aa     -2.17459        -1.05317        0.157084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59030058     iterations=    10 aa     0.343771        0.187805         1.42656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49468381     iterations=    15 aa     0.194601       -0.952108         1.74836    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59030058     iterations=    11 aa     -2.14726         1.81862       -0.236210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63019184     iterations=    30 aa    -0.878234         1.77156       -0.600629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59030058     iterations=    20 aa     0.273012       -0.259519        -1.06486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36777951     iterations=    11 aa     0.628643        0.871478         1.17772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43778470     iterations=     9 aa    -0.653022        -1.43240       -0.454048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19262618     iterations=    18 aa    -0.904725         1.84557         1.22734    
guidesymopt> BEST orientation guidesym value     -21.04665205     for aa     -2.072716822        0.8651686320        0.4187385074     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3773627     RMS=    0.7481496594E-02
guidesymcheck> mean and sd:         0.4067446287        0.3101859243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4746013125        1.4746013125       -3.7346861180
guidesymcheck> mean and sd:         0.4194756952        0.3363967014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8809953187        3.3555966312       -3.7346861180
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19383 E=    -120.387249251753     steps=   58 RMS= 0.45326E-02 Markov E=    -120.377362651122     t=     1187.8
guidesymopt> initial guidesym value for identity orientation=    -20.22325313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69988463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43454624     iterations=    12 aa      1.51688        -2.04442        -1.39880    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95383701     iterations=    14 aa     -1.43323         1.67323       -0.589564E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95383701     iterations=     9 aa     -1.73064         1.36947        0.156609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26264114     iterations=    10 aa      1.90605        0.287614        0.612547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12976489     iterations=     9 aa     0.668285        -1.67164       -0.114132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43975071     iterations=     9 aa    -0.755176        -1.46735       -0.601658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72214513     iterations=    21 aa    -0.259489        0.896382       -0.871142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32790775     iterations=     8 aa      1.22105         2.16291        -1.83722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48067074     iterations=     8 aa     -1.64058        -2.46163        0.515980    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95383701     iterations=    13 aa     0.833070       -0.462233        0.560595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72214513     iterations=    16 aa     0.148839         1.01476        -1.65522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18742509     iterations=    10 aa     -1.75129       -0.435067        0.471587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18475873     iterations=    10 aa     -1.35485        0.955748        -1.94394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32790775     iterations=     7 aa     -1.89798        0.226988        0.601236    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95383701     iterations=    19 aa    -0.239421         2.28826       -0.712777    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95383701     iterations=    10 aa     0.633145       -0.693617       -0.392482E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43975071     iterations=     7 aa     0.961504        -1.42611         1.02927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41202017     iterations=     8 aa     -1.31136        -2.15470        0.194784    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95383701     iterations=    10 aa     -2.36331       -0.683175E-01    0.892184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69988463     iterations=     8 aa    -0.961047       -0.386509       -0.580572    
guidesymopt> BEST orientation guidesym value     -20.95383701     for aa     -2.363311571       -0.6831747223E-01    0.8921841483     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3872493     RMS=    0.4532642196E-02
guidesymcheck> mean and sd:         0.4507308815        0.3726349942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9017001050        1.9017001050       -3.6148913430
guidesymcheck> mean and sd:         0.4536852292        0.3622603715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6131207438        1.8166213725       -3.8169090454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19384 E=    -120.387008043416     steps=   58 RMS= 0.67283E-02 Markov E=    -120.387249251753     t=     1187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19385 E=    -120.386543912957     steps=   56 RMS= 0.67194E-02 Markov E=    -120.387008043416     t=     1187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19386 E=    -120.237548332934     steps=  119 RMS= 0.47744E-02 Markov E=    -120.386543912957     t=     1187.9
guidesymopt> initial guidesym value for identity orientation=    -20.07604757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44065191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08655978     iterations=    17 aa      1.52338        0.559825       -0.587600    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46808556     iterations=    11 aa    -0.339620        -1.01678         1.20703    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44199155     iterations=    18 aa      1.02612        0.252936        -1.17011    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48432131     iterations=    15 aa     -1.28365        0.585818        -2.16171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34498544     iterations=     8 aa     0.807188         1.27486       -0.724047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32156700     iterations=    11 aa    -0.237172        -3.00745        0.531504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44199155     iterations=    14 aa     0.682863        0.718911       -0.131733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09167420     iterations=     6 aa    -0.392439       -0.379066        0.436830    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65269259     iterations=     9 aa     -2.21732        0.619054        0.524787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34498544     iterations=     8 aa    -0.218484         1.46532        0.431048    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65914120     iterations=    14 aa    -0.946075        0.423783        0.721418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64968238     iterations=     9 aa     0.154740        0.939972        -1.49520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41974293     iterations=    10 aa      2.21327       -0.787566        0.605068E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13518898     iterations=     9 aa      1.29460         1.44141         1.89654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20530528     iterations=    22 aa    -0.318400        0.696766        -1.91679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39814362     iterations=     5 aa     0.523034E-01     1.53378        -2.02760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65269259     iterations=    11 aa    -0.603445        -1.03630        -2.42901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43847201     iterations=     6 aa     -2.61934        0.129439        0.938678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65269259     iterations=    12 aa     0.469423       -0.772082       -0.478684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22672693     iterations=    10 aa      1.26018         1.16981         1.38996    
guidesymopt> BEST orientation guidesym value     -20.65914120     for aa    -0.9460748397        0.4237832217        0.7214179205     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2375483     RMS=    0.4774369856E-02
guidesymcheck> mean and sd:         0.4934189351        0.4470924992 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        3.1935143016        3.1935143016       -3.7498934148
guidesymcheck> mean and sd:         0.4572851997        0.2981217939 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19387 E=    -120.237801969216     steps=   73 RMS= 0.71919E-02 Markov E=    -120.237548332934     t=     1188.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19388 E=    -119.506114398954     steps=   85 RMS= 0.68280E-02 Markov E=    -120.237801969216     t=     1188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19389 E=    -119.272824045360     steps=  120 RMS= 0.74988E-02 Markov E=    -120.237801969216     t=     1188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19390 E=    -119.202148424681     steps=  142 RMS= 0.70113E-02 Markov E=    -120.237801969216     t=     1188.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19391 E=    -120.290182920410     steps=   82 RMS= 0.71122E-02 Markov E=    -120.237801969216     t=     1188.2
guidesymopt> initial guidesym value for identity orientation=    -19.98608131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05439073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38873758     iterations=    12 aa      1.52535        -1.15871        0.411347    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33828670     iterations=    10 aa     0.135840E-01     1.43233         2.05255    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67435945     iterations=    10 aa     0.276869        -1.09753       -0.146739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32904841     iterations=    10 aa     0.543133        -1.58653         1.14501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61016860     iterations=    10 aa     0.517681         2.87967       -0.116197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50399202     iterations=     7 aa      1.49288         2.25291        -1.28681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58566002     iterations=    12 aa      1.77225         1.82872        -1.22524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99637727     iterations=     6 aa    -0.864535         2.33678        0.565773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65437183     iterations=     9 aa     -2.12257        -1.16516       -0.941907E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67435945     iterations=    11 aa      1.63576         1.63870        -1.31839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56928237     iterations=     9 aa    -0.340456         1.17070         1.73881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81610405     iterations=     8 aa    -0.673435       -0.935855        0.259761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50399202     iterations=     8 aa     -1.23783        -2.87872         1.42220    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05439073     iterations=    31 aa      1.15461         2.99487         1.56638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22808976     iterations=    10 aa     0.568296E-01   -0.661888        -1.07466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05135285     iterations=     9 aa     0.526882E-01   -0.480894         1.86931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56928237     iterations=    10 aa      1.06550        0.311299        -1.07695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67435945     iterations=     8 aa     -2.15252        0.607072         1.16764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61016860     iterations=    12 aa     0.160107E-01   -0.227554       -0.212316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32904841     iterations=     8 aa     -2.00728        0.603911        -2.11442    
guidesymopt> BEST orientation guidesym value     -21.05439073     for aa      1.154610849         2.994871754         1.566382011     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2901829     RMS=    0.7112191141E-02
guidesymcheck> mean and sd:         0.4735139997        0.3516992884 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4769401269        0.3594309989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19392 E=    -120.041435757980     steps=   67 RMS= 0.78552E-02 Markov E=    -120.290182920410     t=     1188.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19393 E=    -120.150803259725     steps=   81 RMS= 0.71970E-02 Markov E=    -120.290182920410     t=     1188.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19394 E=    -119.760943289869     steps=   70 RMS= 0.75306E-02 Markov E=    -120.290182920410     t=     1188.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19395 E=    -120.293209357473     steps=   71 RMS= 0.79074E-02 Markov E=    -120.290182920410     t=     1188.4
guidesymopt> initial guidesym value for identity orientation=    -20.00871270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07976115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50421405     iterations=     8 aa     0.961088       -0.420144E-01     1.29059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29609683     iterations=    10 aa      1.55888        -1.40498        -1.57246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50421405     iterations=     8 aa     -1.87149        -2.15397         1.36149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71229790     iterations=    12 aa    -0.756629        0.841658       -0.491650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26049149     iterations=     9 aa     0.349949         1.42540       -0.138067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98342645     iterations=    10 aa     0.846811E-01   -0.469520         1.90275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58558373     iterations=     7 aa     0.285842        0.704455         1.06221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40947363     iterations=    21 aa      1.07547        -1.56987       -0.168223E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56661660     iterations=     8 aa     -1.98704         1.98771        -1.57509    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07976115     iterations=     7 aa      1.91069        -1.06895        0.366813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77509768     iterations=    15 aa      1.82738        0.928297       -0.444320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77509768     iterations=    24 aa    -0.340730        -1.10437        0.799110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73699881     iterations=    12 aa     0.942688       -0.731058         1.03667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71229790     iterations=    15 aa    -0.176281         1.24445        -1.53050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60202989     iterations=     7 aa      1.14104       -0.541768E-01     1.97350    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07976115     iterations=     8 aa    -0.442216        0.882600       -0.505187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12805186     iterations=    10 aa     0.160386         3.42891        0.273218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36918626     iterations=     9 aa    -0.445685        -2.15404       -0.398950    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07976115     iterations=    15 aa    -0.266862        0.974390       -0.865956    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07976115     iterations=    17 aa    -0.617837        0.755617       -0.993464E-01
guidesymopt> BEST orientation guidesym value     -21.07976115     for aa    -0.4422157473        0.8825996473       -0.5051866804     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2932094     RMS=    0.7907432929E-02
guidesymcheck> mean and sd:         0.4480061100        0.3345979928 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4428491330        0.3233497977 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19396 E=    -119.885251167316     steps=  119 RMS= 0.63257E-02 Markov E=    -120.293209357473     t=     1188.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19397 E=    -120.208416733864     steps=  118 RMS= 0.78533E-02 Markov E=    -120.293209357473     t=     1188.6
guidesymopt> initial guidesym value for identity orientation=    -20.04113333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09620408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28966623     iterations=    12 aa     -2.29230        -1.20579        -1.27772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73674317     iterations=    12 aa     0.980635        0.132970        -1.10950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87511294     iterations=    10 aa     -1.60193       -0.387313       -0.754470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19487109     iterations=    16 aa    -0.845236        -1.47098       -0.568063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54765773     iterations=    15 aa      1.43841        -2.99816       -0.175656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59228171     iterations=    13 aa      2.03873        0.614220       -0.625930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59228171     iterations=     8 aa    -0.378765         2.24194         1.08476    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09620408     iterations=    14 aa      1.10265        -1.92920       -0.260039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17053494     iterations=    10 aa     -1.61108        0.935792       -0.462869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19487109     iterations=    13 aa     -2.01292        0.419547         2.25515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73674317     iterations=    11 aa    -0.628521         1.09788         2.44886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33250326     iterations=     5 aa     -1.48353       -0.129303         1.79565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54765773     iterations=    14 aa      1.41163         2.58245       -0.135371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33564267     iterations=    10 aa      1.10013       -0.435482        -1.30968    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63933306     iterations=    12 aa     -2.39553       -0.266319        0.932481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37823847     iterations=     7 aa      1.92719       -0.830953        -2.24217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59228171     iterations=    12 aa      2.08646        0.495708       -0.695210    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14206781     iterations=     7 aa     0.425066        0.922671E-01    0.431053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33564267     iterations=    11 aa     0.633896        0.969395         1.13467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63933306     iterations=    12 aa     -2.39566       -0.645206         1.06422    
guidesymopt> BEST orientation guidesym value     -21.09620408     for aa      2.395509859        0.6580585014         1.104557237     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2084167     RMS=    0.7853339858E-02
guidesymcheck> mean and sd:         0.3956442782        0.2619284549 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4013329693        0.2759690939 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19398 E=    -120.179904895910     steps=   91 RMS= 0.74817E-02 Markov E=    -120.208416733864     t=     1188.7
guidesymopt> initial guidesym value for identity orientation=    -20.22214587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11648481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70627845     iterations=     9 aa    -0.471493        0.919793         2.62489    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11648481     iterations=    15 aa     -1.09582       -0.187937         1.79449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62888324     iterations=     8 aa    -0.448847         2.24325         1.09590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69486326     iterations=    18 aa      1.04646        0.283735         1.90672    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11648481     iterations=    13 aa     0.722271         1.06504        -2.43702    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11648481     iterations=    12 aa      1.25079        0.917071        -2.98453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06929005     iterations=    13 aa     0.442605        -2.82415        0.229020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69486326     iterations=     9 aa      1.02701        0.119525         1.63890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70627845     iterations=     9 aa     0.767501       -0.658084        -2.54525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43336239     iterations=    10 aa     0.705357        -1.38139        -2.55181    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11648481     iterations=     8 aa      1.61854        -1.47629        0.832693E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63606801     iterations=    15 aa     0.138453       -0.965774       -0.480895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41794712     iterations=    14 aa      1.31152       -0.704201         2.62015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27115027     iterations=    14 aa      1.12043         1.02673         1.01941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63606801     iterations=     9 aa    -0.166017        -1.00186        -1.04232    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11648481     iterations=    13 aa     0.628536         1.07779        -2.32194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69486326     iterations=    11 aa     0.205707       -0.938802        -1.07930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70627845     iterations=    13 aa    -0.556894        -2.44153        0.626506    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11648481     iterations=    11 aa     0.859359         1.03886        -2.59529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27115027     iterations=     8 aa     0.591697        -1.79357        -2.11572    
guidesymopt> BEST orientation guidesym value     -21.11648481     for aa     0.8593591418         1.038856653        -2.595293641     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1799049     RMS=    0.7481688098E-02
guidesymcheck> mean and sd:         0.4185719725        0.2827697620 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3974052733        0.2500854922 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19399 E=    -120.181727726690     steps=   59 RMS= 0.73733E-02 Markov E=    -120.179904895910     t=     1188.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19400 E=    -118.025605388296     steps=   97 RMS= 0.71709E-02 Markov E=    -120.181727726690     t=     1188.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19401 E=    -119.887201520216     steps=  160 RMS= 0.77291E-02 Markov E=    -120.181727726690     t=     1188.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19402 E=    -119.373696682865     steps=  100 RMS= 0.55110E-02 Markov E=    -120.181727726690     t=     1189.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19403 E=    -120.412929000843     steps=   82 RMS= 0.79653E-02 Markov E=    -120.181727726690     t=     1189.0
guidesymopt> initial guidesym value for identity orientation=    -20.11053745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48746037    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44301130     iterations=    20 aa    -0.843825        0.223354         1.33288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56344102     iterations=     6 aa      2.12221        -1.55983        -1.51412    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16509122     iterations=    10 aa      1.25008       -0.693068E-01    0.808778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33860421     iterations=    24 aa     -2.18338       -0.608682       -0.247801E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15729009     iterations=    10 aa     -1.76260        -1.26389         2.56520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40240719     iterations=     8 aa     0.318984        0.334858        -2.69700    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60286244     iterations=    13 aa     0.488831        0.587739        0.338849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14093316     iterations=     7 aa     -2.22708       -0.306978        -1.38621    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14093316     iterations=    10 aa    -0.277588        -1.92629        0.229835    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60286244     iterations=    11 aa    -0.221911E-01    -2.53953        0.771469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24609469     iterations=    15 aa    -0.284899        -2.45563         1.84859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16509122     iterations=     8 aa      1.10341       -0.505309        0.157652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24609469     iterations=     8 aa     -1.84763        0.182484       -0.397992E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47649261     iterations=    17 aa     -1.10045        0.629526E-02     1.23105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44021924     iterations=    15 aa     0.205127       -0.834892E-01     3.32398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47649261     iterations=    18 aa      1.08209        -1.85442       -0.421822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29528487     iterations=    12 aa    -0.105898         1.65695        -1.88687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24549863     iterations=     7 aa     -2.65045       -0.822064E-01   -0.105030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06005899     iterations=    10 aa    -0.772196E-01     1.44266       -0.157756E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75798449     iterations=     8 aa     -2.44338       -0.317675         1.46271    
guidesymopt> BEST orientation guidesym value     -20.75798449     for aa     -2.443375465       -0.3176749825         1.462710244     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4129290     RMS=    0.7965280558E-02
guidesymcheck> mean and sd:         0.4768284845        0.4756318530 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        1.9780010425        1.9780010425       -3.8528990493
       2        2.1755056730        2.1755056730       -3.1710806306
      40        2.2525131726        2.2525131726       -3.7004681977
guidesymcheck> suggest replacing atom       40 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19404 E=     -119.2573868172 steps=   83 RMS= 0.72607E-02                               t=     1189.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19405 E=     -119.1480719633 steps=   94 RMS= 0.55394E-02                               t=     1189.1
guidesymcheck> mean and sd:         0.4697651013        0.4511530776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.7135669140        4.9660800866       -3.4589512748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19406 E=    -119.160447755142     steps=  159 RMS= 0.67774E-02 Markov E=    -120.412929000843     t=     1189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19407 E=    -119.797369154736     steps=  143 RMS= 0.75652E-02 Markov E=    -120.412929000843     t=     1189.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19408 E=    -119.761573983421     steps=  131 RMS= 0.69434E-02 Markov E=    -120.412929000843     t=     1189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19409 E=    -120.117522414017     steps=   89 RMS= 0.52604E-02 Markov E=    -120.412929000843     t=     1189.4
guidesymopt> initial guidesym value for identity orientation=    -20.25291428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47379930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44601579     iterations=    15 aa     -1.20551        -1.01485         2.15335    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51974629     iterations=     9 aa     0.579589        -1.91739        0.660323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51707995     iterations=     8 aa    -0.719439         1.27259        0.659951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49256831     iterations=    13 aa      1.04503         1.80794         1.64603    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68325282     iterations=    13 aa    -0.733126        0.181340         1.43509    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70927799     iterations=    15 aa     0.847226       -0.320051        -2.09355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47379930     iterations=    19 aa    -0.756951E-01    0.139876        -2.16343    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24540592     iterations=    14 aa      1.31789         1.87386        -1.16818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97153635     iterations=     8 aa      1.66551         1.38111       -0.123039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56514172     iterations=    12 aa      1.49779        -1.44728        0.173755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60904541     iterations=    17 aa     0.321728        0.449945        -2.44373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51880691     iterations=    10 aa      2.85325         1.49381       -0.798129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70927799     iterations=     8 aa     -1.59016         2.62982        -1.16488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79500984     iterations=     8 aa    -0.170140         1.34050         2.20180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60904541     iterations=    12 aa     -1.77598        -2.36249       -0.605241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75266545     iterations=    10 aa     0.994004        0.373732         2.04474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54890579     iterations=     8 aa     -1.02839        0.383304         1.77224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40989335     iterations=    15 aa     0.420851         2.51909         2.18410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75266545     iterations=    10 aa     0.984844        0.552948         2.31479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97153635     iterations=    10 aa     0.642285        -1.11625         2.32103    
guidesymopt> BEST orientation guidesym value     -21.24540592     for aa      1.317892869         1.873856566        -1.168182983     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1175224     RMS=    0.5260435435E-02
guidesymcheck> mean and sd:         0.5380708306        0.6412781691 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        2.6909806261        2.6909806261       -3.4761316948
      63        3.4965283366        3.4965283366       -3.5186041920
guidesymcheck> suggest replacing atom       63 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19410 E=     -119.4427115810 steps=  122 RMS= 0.79729E-02                               t=     1189.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19411 E=     -119.6625895566 steps=   68 RMS= 0.64476E-02                               t=     1189.6
guidesymcheck> mean and sd:         0.4696910047        0.4191621816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9019814859        4.2704514638       -3.8123288822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19412 E=    -119.048523081643     steps=   87 RMS= 0.74473E-02 Markov E=    -120.117522414017     t=     1189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19413 E=    -119.765609064386     steps=   99 RMS= 0.53697E-02 Markov E=    -120.117522414017     t=     1189.7
guidesymopt> initial guidesym value for identity orientation=    -20.38877235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01190357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95917610     iterations=     8 aa     0.591499         1.04858       -0.564592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60536196     iterations=     9 aa      1.62328       -0.928388       -0.802360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74931614     iterations=     8 aa      1.59971         1.06134        -1.33749    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08114735     iterations=    10 aa      2.53778        0.946065E-01    0.869886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79278590     iterations=    15 aa     0.206369E-01     1.81594         2.02392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58510052     iterations=     8 aa     0.930481E-01    -1.29263        0.671394    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65024483     iterations=     8 aa    -0.573163         1.11799       -0.894946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06399046     iterations=     7 aa    -0.235942        -1.00597        0.989811    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08114735     iterations=    15 aa    -0.977822       -0.352695         2.34472    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34976670     iterations=     7 aa    -0.544063        -1.07022        -1.48285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84054088     iterations=    12 aa      1.53817       -0.688417        -2.56726    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34976670     iterations=    11 aa      1.43766        0.228050         2.38356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70555566     iterations=     8 aa     -2.76102       -0.390387        0.529881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62813084     iterations=     6 aa     -1.64785        0.485184       -0.779493E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00568085     iterations=    13 aa     -1.70323         2.22670         1.70307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06399046     iterations=    19 aa     -1.12584         2.25602         1.28013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78387420     iterations=     9 aa     0.160164E-01    0.955629       -0.506135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06399046     iterations=    11 aa     -1.10234        0.435279E-01    -1.52549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00568085     iterations=    18 aa    -0.927573         2.37988         1.54829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58510052     iterations=     9 aa     0.167859        -1.29440        0.768875    
guidesymopt> BEST orientation guidesym value     -21.34976670     for aa      1.437662568        0.2280504130         2.383564634     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7656091     RMS=    0.5369663658E-02
guidesymcheck> mean and sd:         0.4702518373        0.4184570775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.0102182151        2.0102182151       -3.7066414965
guidesymcheck> mean and sd:         0.5121686299        0.5471755397 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       2        2.2647436674        3.4060533830       -3.6456834654
      32        2.4001845388        4.4104027539       -3.7066414965
      63        2.5990777412        3.6676566173       -3.0475241858
guidesymcheck> suggest replacing atom       63 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19414 E=     -119.3078648806 steps=   90 RMS= 0.78052E-02                               t=     1189.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19415 E=     -119.3722706358 steps=  110 RMS= 0.59412E-02                               t=     1189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19416 E=    -118.798850753318     steps=  159 RMS= 0.65253E-02 Markov E=    -119.765609064386     t=     1189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19417 E=    -119.168443136350     steps=  119 RMS= 0.58825E-02 Markov E=    -119.765609064386     t=     1190.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19418 E=    -119.757160904319     steps=   58 RMS= 0.78528E-02 Markov E=    -119.765609064386     t=     1190.0
guidesymopt> initial guidesym value for identity orientation=    -20.45824100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96436721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71472864     iterations=     9 aa      2.16774        0.158990E-01     1.52411    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77433960     iterations=    12 aa      1.48821         2.64409        0.239295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82448623     iterations=    21 aa     0.520488        0.128001E-01     2.95898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79417794     iterations=     7 aa    -0.973358        -1.45193        -1.03690    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10324446     iterations=    16 aa    -0.543792       -0.807547        0.312874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92037798     iterations=    14 aa     -1.94740       -0.682447        -1.09262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01437907     iterations=    10 aa     0.815733        -1.14221        -2.45339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05660153     iterations=    10 aa     -1.96188         1.68852        -1.40695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77113659     iterations=    19 aa      1.65995       -0.358641       -0.842166E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92037798     iterations=     8 aa      1.52407        0.219829E-01    -1.94501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71472864     iterations=     8 aa      1.12268        -1.46486        0.329961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02182876     iterations=    10 aa    -0.924232E-01    0.820482        -1.02152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02182876     iterations=    12 aa    -0.609130E-01    0.829292        -1.09464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90376770     iterations=     7 aa     0.714010         1.37668       -0.337091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02182876     iterations=     8 aa    -0.961123       -0.269488         2.23135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74731510     iterations=     8 aa     0.142995        -2.73308       -0.290493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77113659     iterations=    16 aa     0.775150        -1.77723        -1.43965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05660153     iterations=    11 aa     -2.02195         1.55281        -1.36773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72126828     iterations=    11 aa     0.799561E-01    0.673589        -2.92912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01437907     iterations=    13 aa     0.996635       -0.714696        -1.90248    
guidesymopt> BEST orientation guidesym value     -21.10324446     for aa    -0.5437923529       -0.8075465838        0.3128741869     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7571609     RMS=    0.7852760909E-02
guidesymcheck> mean and sd:         0.4975694828        0.3417095042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5256331608        1.5256331608       -3.6848696300
guidesymcheck> mean and sd:         0.5146656270        0.3594121812 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19419 E=    -119.379961459644     steps=   78 RMS= 0.67341E-02 Markov E=    -119.757160904319     t=     1190.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19420 E=    -119.463005299633     steps=   70 RMS= 0.72632E-02 Markov E=    -119.757160904319     t=     1190.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19421 E=    -120.177829210519     steps=   92 RMS= 0.79624E-02 Markov E=    -119.757160904319     t=     1190.2
guidesymopt> initial guidesym value for identity orientation=    -20.46540577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87704243    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45947831     iterations=    10 aa     -1.15127         1.01281       -0.952348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50177312     iterations=     8 aa     0.454923       -0.520377        -1.57056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81615635     iterations=     8 aa     0.898875       -0.629371         1.01207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58644255     iterations=    10 aa     -1.96884        0.277291         1.86129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63366800     iterations=    19 aa     0.524069        -1.96892        0.610669    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97107894     iterations=    19 aa     0.636646        -1.09954         2.30254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55822862     iterations=     8 aa      1.58342       -0.713053        -2.52595    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97107894     iterations=     9 aa    -0.688592       -0.687209       -0.566871E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62785597     iterations=    14 aa     -1.96073       -0.183452        -2.08959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81238742     iterations=    21 aa     -1.26966         2.04934         1.64507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79265737     iterations=    12 aa     -2.21687        -1.82293        -1.28696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81238742     iterations=    24 aa      1.95704        0.396752       -0.727026    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97107894     iterations=    17 aa      2.36044       -0.357965        -1.03814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82536691     iterations=    18 aa      1.06108        0.405007E-02    -1.17675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50177312     iterations=     8 aa     -2.42340       -0.779350        0.278985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62785597     iterations=    10 aa     -1.21848         1.33482         1.23696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57645326     iterations=     9 aa    -0.886910E-01   -0.366391E-01    0.686376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81615635     iterations=     7 aa     0.649780       -0.832842        0.476197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56508851     iterations=     7 aa    -0.251865        -1.20256        0.254882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54548815     iterations=    11 aa     -1.18061        -2.17690        0.578412    
guidesymopt> BEST orientation guidesym value     -20.97107894     for aa      2.360442710       -0.3579648202        -1.038139340     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1778292     RMS=    0.7962404498E-02
guidesymcheck> mean and sd:         0.5045756132        0.3367882609 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4930294371        0.3283370693 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19422 E=    -119.511769330295     steps=   96 RMS= 0.70166E-02 Markov E=    -120.177829210519     t=     1190.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19423 E=    -120.569333524891     steps=  120 RMS= 0.61196E-02 Markov E=    -120.177829210519     t=     1190.3
guidesymopt> initial guidesym value for identity orientation=    -20.35202181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51520871    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74237759     iterations=    19 aa     -1.03922       -0.179188        -1.18239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58419833     iterations=    25 aa     0.144012         1.15288        -1.38195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39964823     iterations=    10 aa     0.246337         1.16393       -0.131347    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76148603     iterations=     7 aa      2.53891        0.401631        0.950202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37285123     iterations=    15 aa     0.207300       -0.746568E-01   -0.158295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45753998     iterations=     9 aa     0.538289         1.39384        0.997219E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76148603     iterations=    18 aa      2.06864        -1.14188        0.374850    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79882592     iterations=    13 aa     0.677021       -0.697929       -0.571431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27703476     iterations=    12 aa      1.86713        -1.78859         2.16972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44181641     iterations=    13 aa    -0.922579        -1.01675       -0.916819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27703476     iterations=    11 aa      1.22470        0.707995       -0.168966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46726012     iterations=    10 aa    -0.959209       -0.660430        0.688598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74237759     iterations=    12 aa    -0.824257       -0.557359       -0.410422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21086207     iterations=     7 aa      2.89617       -0.227711       -0.332634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77737382     iterations=     8 aa     0.107589E-01     2.07012        -1.14443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42025745     iterations=     9 aa      1.70567        0.648723        0.918552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39964823     iterations=    11 aa      2.66548       -0.167867         1.80059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66409668     iterations=     7 aa     0.904686       -0.843791        -1.99777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44181641     iterations=    10 aa      1.97833        0.683326        -1.39607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77737382     iterations=    15 aa      1.39912         2.01628        -1.76733    
guidesymopt> BEST orientation guidesym value     -20.79882592     for aa     0.6770205617       -0.6979292631       -0.5714306231     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5693335     RMS=    0.6119551610E-02
guidesymcheck> mean and sd:         0.4642943361        0.3468569986 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5180767649        1.5180767649       -3.8246060293
      31        1.6354015965        1.6354015965       -3.5756337275
guidesymcheck> suggest replacing atom       31 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19424 E=     -119.0915192826 steps=   53 RMS= 0.64133E-02                               t=     1190.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19425 E=     -119.0483875906 steps=   83 RMS= 0.70320E-02                               t=     1190.5
guidesymcheck> mean and sd:         0.5041133237        0.4567417320 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.9131079171        2.6256425836       -2.9407507086
       9        2.5350369671        3.1188169021       -3.2656244075
guidesymcheck> suggest replacing atom        9 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19426 E=     -119.8587918200 steps=   81 RMS= 0.69325E-02                               t=     1190.5
guidesymcheck> suggest replacing atom       63 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19427 E=     -119.2971401561 steps=   94 RMS= 0.75945E-02                               t=     1190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19428 E=    -119.042263757984     steps=  104 RMS= 0.69778E-02 Markov E=    -120.569333524891     t=     1190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19429 E=    -120.748947379640     steps=  119 RMS= 0.76526E-02 Markov E=    -120.569333524891     t=     1190.7
guidesymopt> initial guidesym value for identity orientation=    -20.33726022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93547791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55545475     iterations=    14 aa    -0.602170       -0.263946         1.53144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52430426     iterations=     8 aa     -1.11694         1.03852        0.819480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87247588     iterations=     9 aa     0.550571E-01    -2.17484        0.850638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87247588     iterations=    10 aa     0.501876        0.968116        0.366270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52430426     iterations=    16 aa    -0.297422        -1.69857       -0.730748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64791211     iterations=    17 aa      2.52799        0.433622         1.03435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58392661     iterations=     6 aa     -1.28743        0.341319       -0.831606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55545475     iterations=    13 aa    -0.537439       -0.502727         2.18010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57132696     iterations=    12 aa    -0.404820        -2.46724        -1.09968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52430426     iterations=    11 aa    -0.485025E-01     1.48639       -0.456873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50978242     iterations=     7 aa      1.10593         1.37796       -0.600721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50725175     iterations=    10 aa     -1.19508         1.85604         1.31395    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93547791     iterations=     8 aa      1.44420         1.62823        0.702356E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47465443     iterations=     8 aa     0.302984        0.248892        -1.44532    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93547791     iterations=    12 aa    -0.734174       -0.629138       -0.138408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59318221     iterations=     8 aa      1.08532        0.214991E-02     2.05720    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98427525     iterations=    10 aa     0.855168E-01    -1.13848        -1.87196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35522613     iterations=     8 aa    -0.919805        0.176810        -2.79439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93547791     iterations=    14 aa      1.87079         1.13541       -0.270754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43970199     iterations=    11 aa      1.69016        0.852603         1.67287    
guidesymopt> BEST orientation guidesym value     -20.98427525     for aa     0.8551678334E-01    -1.138482351        -1.871957803     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7489474     RMS=    0.7652578416E-02
guidesymcheck> mean and sd:         0.4907574144        0.5048869656 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.2584404327        2.2584404327       -3.1252150912
      32        2.9314448122        2.9314448122       -3.5330802857
guidesymcheck> suggest replacing atom       32 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19430 E=     -119.6706330587 steps=  105 RMS= 0.56681E-02                               t=     1190.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19431 E=     -119.7255879606 steps=   37 RMS= 0.72964E-02                               t=     1190.8
guidesymcheck> mean and sd:         0.4878192604        0.4662559682 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        2.0524679817        4.9839127939       -2.7305522057
      63        2.3475501526        2.8490092698       -3.6338114429
guidesymcheck> suggest replacing atom       63 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19432 E=     -120.7492269828 steps=   75 RMS= 0.78380E-02                               t=     1190.9
guidesymcheck> suggest replacing atom       32 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19433 E=     -119.4296277199 steps=   75 RMS= 0.47457E-02                               t=     1190.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19434 E=    -118.957313066420     steps=  129 RMS= 0.69865E-02 Markov E=    -120.748947379640     t=     1191.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19435 E=    -119.101040921694     steps=  102 RMS= 0.64689E-02 Markov E=    -120.748947379640     t=     1191.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19436 E=    -119.560154341579     steps=   94 RMS= 0.52776E-02 Markov E=    -120.748947379640     t=     1191.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19437 E=    -118.451683446075     steps=   97 RMS= 0.55103E-02 Markov E=    -120.748947379640     t=     1191.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19438 E=    -120.313754651057     steps=   79 RMS= 0.63770E-02 Markov E=    -120.748947379640     t=     1191.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19439 E=    -119.650851181001     steps=  211 RMS= 0.68059E-02 Markov E=    -120.748947379640     t=     1191.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19440 E=    -120.389882463326     steps=  128 RMS= 0.75459E-02 Markov E=    -120.748947379640     t=     1191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19441 E=    -121.128123071504     steps=   76 RMS= 0.65801E-02 Markov E=    -120.748947379640     t=     1191.4
guidesymopt> initial guidesym value for identity orientation=    -20.23722999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61091325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23474275     iterations=     9 aa     -1.11486        0.185700        0.954913E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66913874     iterations=    14 aa     0.318604E-01    0.988321       -0.919764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51226818     iterations=     7 aa     -1.54263        0.859035       -0.938135    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92175923     iterations=    11 aa      1.31063       -0.527542        -2.48802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49622140     iterations=    10 aa      1.88540        0.595893        -1.39082    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92175923     iterations=    12 aa    -0.989255        -1.87572        0.691935E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73488121     iterations=    13 aa      2.75873        0.982482        -1.68368    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92175923     iterations=    13 aa     -1.00275        -1.86834        0.605763E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86188993     iterations=    14 aa    -0.711897         2.32213         1.16704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58398833     iterations=     7 aa    -0.982472        -1.45387        0.594843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58398833     iterations=     8 aa      1.30044        -1.36518        -2.14660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67363442     iterations=     8 aa     0.219396E-01    -2.19567       -0.284165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52571520     iterations=     7 aa      1.57563        0.924889         1.04324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52818878     iterations=     9 aa    -0.844484         1.44318        -2.16224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71741486     iterations=    14 aa      1.40866        0.210849         2.47249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29719731     iterations=    10 aa    -0.764985E-01   -0.676065        0.373476    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92175923     iterations=    16 aa     0.723883        0.733503       -0.428505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53533369     iterations=    17 aa    -0.277798       -0.209528        0.882506E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67363442     iterations=    14 aa    -0.697579        -2.14655       -0.639468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60996685     iterations=    12 aa     -1.51572        -1.22799       -0.691657    
guidesymopt> BEST orientation guidesym value     -20.92175923     for aa     -1.002754306        -1.868338336        0.6057633186E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1281231     RMS=    0.6580066258E-02
guidesymcheck> mean and sd:         0.5054985792        0.4652731372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        3.0207097493        3.0207097493       -3.6970667199
guidesymcheck> mean and sd:         0.4819273494        0.3578692801 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19442 E=    -119.723534760553     steps=  144 RMS= 0.54901E-02 Markov E=    -121.128123071504     t=     1191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19443 E=    -121.127764769481     steps=   77 RMS= 0.75236E-02 Markov E=    -121.128123071504     t=     1191.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19444 E=    -120.388904886094     steps=  112 RMS= 0.76369E-02 Markov E=    -121.127764769481     t=     1191.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19445 E=    -118.689499252454     steps=  118 RMS= 0.78608E-02 Markov E=    -121.127764769481     t=     1191.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19446 E=    -120.024895111134     steps=   70 RMS= 0.75495E-02 Markov E=    -121.127764769481     t=     1191.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19447 E=    -119.311446107839     steps=   72 RMS= 0.64024E-02 Markov E=    -121.127764769481     t=     1191.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19448 E=    -121.127589061165     steps=   75 RMS= 0.77547E-02 Markov E=    -121.127764769481     t=     1191.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19449 E=    -118.688253409020     steps=  116 RMS= 0.71877E-02 Markov E=    -121.127589061165     t=     1191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19450 E=    -120.525296557761     steps=   61 RMS= 0.75854E-02 Markov E=    -121.127589061165     t=     1191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19451 E=    -119.980016666936     steps=   71 RMS= 0.45290E-02 Markov E=    -121.127589061165     t=     1192.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19452 E=    -120.904400357959     steps=   91 RMS= 0.61839E-02 Markov E=    -121.127589061165     t=     1192.0
guidesymopt> initial guidesym value for identity orientation=    -20.21694883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69012924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35340659     iterations=     7 aa     0.587917        0.160683        -3.03847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62289849     iterations=    17 aa    -0.283096        0.667046        -1.66670    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69012924     iterations=    11 aa      1.81114         1.23957         1.59333    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89197885     iterations=     9 aa     -1.10798        0.142768        -1.64863    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50099671     iterations=     8 aa    -0.762466        -2.11410         1.83579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62289849     iterations=    11 aa      2.51497        0.356318        0.361338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54823546     iterations=    13 aa      1.38675        -1.25324        -2.01913    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69012924     iterations=     7 aa     -1.42001       -0.547171         1.63519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47231257     iterations=    13 aa    -0.210094         1.79948       -0.103365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70044091     iterations=    12 aa      1.70892        -1.43925       -0.774204E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54880284     iterations=     8 aa    -0.790094        -1.69283        -1.21250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54823546     iterations=     9 aa      1.40594        0.441948       -0.437171    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89197885     iterations=    13 aa     -2.05735         1.91189         1.49707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49942538     iterations=    11 aa      1.61190         1.55152       -0.614517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46543749     iterations=     9 aa      1.58057       -0.631822       -0.361498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86327947     iterations=    16 aa     0.758989E-01    -1.14642        -1.87222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46825291     iterations=     7 aa     0.721299         1.25978       -0.411234E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99465035     iterations=    10 aa     -2.11822       -0.388009       -0.661521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50516531     iterations=    10 aa      1.29666        -1.38403         1.22866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86327947     iterations=    15 aa     -2.20679       -0.690458        0.853500    
guidesymopt> BEST orientation guidesym value     -20.99465035     for aa     -2.118222289       -0.3880090427       -0.6615214198     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9044004     RMS=    0.6183899241E-02
guidesymcheck> mean and sd:         0.4963123301        0.5095106818 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       9        2.1841218922        2.1841218922       -3.4372096481
       4        2.2614698808        2.2614698808       -3.5232807206
      32        2.9298537612        2.9298537612       -3.8062973906
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19453 E=     -119.1560878944 steps=   70 RMS= 0.77651E-02                               t=     1192.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19454 E=     -119.8982624427 steps=   61 RMS= 0.74104E-02                               t=     1192.1
guidesymcheck> mean and sd:         0.4459859219        0.3330550386 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4451876730        3.6293095652       -1.7947451681
      32        1.5664401131        4.4962938743       -2.9056513352
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19455 E=     -120.2635906674 steps=  128 RMS= 0.63053E-02                               t=     1192.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19456 E=     -119.7528879641 steps=   70 RMS= 0.64386E-02                               t=     1192.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19457 E=    -119.999828616676     steps=   79 RMS= 0.77577E-02 Markov E=    -120.904400357959     t=     1192.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19458 E=    -120.904061815720     steps=   81 RMS= 0.60267E-02 Markov E=    -120.904400357959     t=     1192.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19459 E=    -119.261239619887     steps=  148 RMS= 0.61385E-02 Markov E=    -120.904061815720     t=     1192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19460 E=    -119.776795742167     steps=  138 RMS= 0.56200E-02 Markov E=    -120.904061815720     t=     1192.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19461 E=    -119.097120316400     steps=  100 RMS= 0.71656E-02 Markov E=    -120.904061815720     t=     1192.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19462 E=    -120.202420674056     steps=   72 RMS= 0.64321E-02 Markov E=    -120.904061815720     t=     1192.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19463 E=    -120.055029879328     steps=   97 RMS= 0.66086E-02 Markov E=    -120.904061815720     t=     1192.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19464 E=    -119.531089399122     steps=  101 RMS= 0.77565E-02 Markov E=    -120.904061815720     t=     1192.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19465 E=    -120.904491589284     steps=   55 RMS= 0.63652E-02 Markov E=    -120.904061815720     t=     1192.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19466 E=    -119.694309903045     steps=  106 RMS= 0.68952E-02 Markov E=    -120.904491589284     t=     1192.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19467 E=    -119.773041247968     steps=   88 RMS= 0.64053E-02 Markov E=    -120.904491589284     t=     1192.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19468 E=    -120.643390833980     steps=  128 RMS= 0.53533E-02 Markov E=    -120.904491589284     t=     1192.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19469 E=    -120.528111480186     steps=   90 RMS= 0.48561E-02 Markov E=    -120.904491589284     t=     1193.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19470 E=    -120.624457281925     steps=   88 RMS= 0.64486E-02 Markov E=    -120.904491589284     t=     1193.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19471 E=    -119.366677682646     steps=  109 RMS= 0.78584E-02 Markov E=    -120.904491589284     t=     1193.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19472 E=    -120.280201583820     steps=  104 RMS= 0.53134E-02 Markov E=    -120.904491589284     t=     1193.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19473 E=    -120.478298165939     steps=  105 RMS= 0.65275E-02 Markov E=    -120.904491589284     t=     1193.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19474 E=    -120.037125198212     steps=   58 RMS= 0.60110E-02 Markov E=    -120.904491589284     t=     1193.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19475 E=    -120.904481465887     steps=   68 RMS= 0.45207E-02 Markov E=    -120.904491589284     t=     1193.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19476 E=    -120.624509185167     steps=   54 RMS= 0.77279E-02 Markov E=    -120.904481465887     t=     1193.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19477 E=    -120.681830416490     steps=   67 RMS= 0.50044E-02 Markov E=    -120.904481465887     t=     1193.4
guidesymopt> initial guidesym value for identity orientation=    -20.46767351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96152209    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53317770     iterations=     9 aa     -1.04832        -1.14904       -0.173559    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36686264     iterations=    16 aa    -0.489982        -2.09750        0.651520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51350085     iterations=     6 aa      1.49270        -1.15100         1.82306    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42846708     iterations=    10 aa    -0.884506       -0.454313        -1.48171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91425714     iterations=    11 aa      1.45104        0.439461         2.14018    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58519870     iterations=     7 aa     -1.84147        0.466287         2.17042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96152209     iterations=    10 aa     -1.22831        0.323875        -1.83875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55477129     iterations=    12 aa    -0.322503E-01   -0.305342         1.50357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80369143     iterations=    16 aa     -1.13350       -0.399335        0.699881E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47989897     iterations=    15 aa     -1.96813       -0.275691        0.383003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45085370     iterations=    17 aa     0.594079        -2.22515         2.01836    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36686264     iterations=     8 aa     0.976874        0.455436       -0.650912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81129993     iterations=     7 aa     -1.74194         1.08455        0.137165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88408784     iterations=    10 aa     -1.55523        -2.23029        -1.31307    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36686264     iterations=    12 aa     0.511071        0.938842        0.498969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58519870     iterations=    10 aa      1.60073        -1.15140         1.45371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55812642     iterations=     8 aa     -2.26889        0.411284        0.349303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55812642     iterations=     6 aa     -2.30426        0.248871        0.422154    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36686264     iterations=     9 aa     0.276313        -2.25903         1.03709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96152209     iterations=    10 aa      2.23538       -0.809694        -1.27568    
guidesymopt> BEST orientation guidesym value     -21.36686264     for aa     0.2763129780        -2.259028241         1.037094596     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6818304     RMS=    0.5004372841E-02
guidesymcheck> mean and sd:         0.4288412018        0.4752048327 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        2.1153931819        2.1153931819       -3.2752472159
      32        2.7424834397        2.7424834397       -3.8146649718
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19478 E=     -118.5629411409 steps=   75 RMS= 0.47776E-02                               t=     1193.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19479 E=     -119.6626677986 steps=   75 RMS= 0.71970E-02                               t=     1193.5
guidesymcheck> mean and sd:         0.3969976907        0.3429624755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7024683885        4.4449518282       -2.8868369696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19480 E=    -119.403217944894     steps=  100 RMS= 0.70755E-02 Markov E=    -120.681830416490     t=     1193.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19481 E=    -120.657652256598     steps=   65 RMS= 0.61537E-02 Markov E=    -120.681830416490     t=     1193.6
guidesymopt> initial guidesym value for identity orientation=    -20.48574139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95788320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78837686     iterations=    15 aa      2.47548        0.118587        0.990377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84075328     iterations=     8 aa      1.17084        -2.08575        -1.62345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54716664     iterations=     7 aa     0.276190       -0.403909         2.91333    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38898631     iterations=     8 aa     -1.72649         1.04265       -0.513781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61525067     iterations=    14 aa      2.16363        0.707629         1.88562    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47967187     iterations=    24 aa     -2.23386       -0.917101E-02   -0.941192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95788320     iterations=     9 aa      2.25756       -0.242095        -1.00992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95788320     iterations=     8 aa     -1.20297        0.369171        -1.89579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68526547     iterations=     7 aa     0.644564        -1.85734        -1.51956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52991143     iterations=    17 aa      1.10595        -1.45324         1.12602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83678931     iterations=     7 aa     -2.09213        0.313080        0.644555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47136454     iterations=    10 aa     0.200135        0.688566E-01    0.237536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68526547     iterations=     6 aa      1.17415         1.61572         1.58808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57762765     iterations=     9 aa     0.849685       -0.160676        0.578611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86285163     iterations=    11 aa    -0.174839E-01    -2.39233       -0.878703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60619642     iterations=    10 aa    -0.945084        -2.43613        0.418989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93344482     iterations=    10 aa     0.682687         2.04995        -1.17598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95788320     iterations=    10 aa      1.65822         1.27651       -0.133735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86285163     iterations=    10 aa      2.34502        0.883018         1.09161    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.47967187     iterations=     9 aa     0.596105        0.881872        0.306546    
guidesymopt> BEST orientation guidesym value     -21.47967187     for aa     0.5961050844        0.8818719554        0.3065462945     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6576523     RMS=    0.6153712889E-02
guidesymcheck> mean and sd:         0.3761334272        0.3383738859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7306745021        1.7306745021       -3.7836566709
guidesymcheck> mean and sd:         0.4159460283        0.4793271845 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        2.0316906680        3.0631742421       -3.4437315004
      32        2.8074204442        4.5380949462       -3.7836566709
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19482 E=     -118.4621014846 steps=   68 RMS= 0.65388E-02                               t=     1193.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19483 E=     -120.0518920563 steps=   66 RMS= 0.76595E-02                               t=     1193.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19484 E=    -120.283988633949     steps=   63 RMS= 0.66850E-02 Markov E=    -120.657652256598     t=     1193.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19485 E=    -119.986112676959     steps=  101 RMS= 0.64901E-02 Markov E=    -120.657652256598     t=     1193.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19486 E=    -120.376516684045     steps=   55 RMS= 0.73378E-02 Markov E=    -120.657652256598     t=     1193.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19487 E=    -119.906506943879     steps=  155 RMS= 0.71681E-02 Markov E=    -120.657652256598     t=     1193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19488 E=    -120.657878179296     steps=   66 RMS= 0.60377E-02 Markov E=    -120.657652256598     t=     1194.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19489 E=    -119.896553362898     steps=   71 RMS= 0.78665E-02 Markov E=    -120.657878179296     t=     1194.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19490 E=    -120.657242606484     steps=   52 RMS= 0.75910E-02 Markov E=    -120.657878179296     t=     1194.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19491 E=    -120.903963097359     steps=   54 RMS= 0.62153E-02 Markov E=    -120.657242606484     t=     1194.1
guidesymopt> initial guidesym value for identity orientation=    -20.54906397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97809949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75179599     iterations=    11 aa    -0.257723        -2.10729        -1.35683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85318830     iterations=    10 aa     0.457595         2.29573        -1.27741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58015830     iterations=     6 aa      2.02758       -0.109097E-01    -1.85620    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75179599     iterations=     9 aa     -1.39691       -0.582350         1.76862    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.47355785     iterations=    12 aa    -0.412190         1.21456         1.93733    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47355785     iterations=    16 aa     -1.46721        -1.47362       -0.232975E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55870747     iterations=    14 aa     -2.18383       -0.151305        -1.91030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85318830     iterations=    12 aa    -0.938476E-01    -1.27178        -1.73221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57398004     iterations=     8 aa      1.68490       -0.783415        0.997438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62465130     iterations=    12 aa     0.514446E-01    0.786030E-01    -2.17189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58015830     iterations=    25 aa    -0.715545         1.57968         1.08773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62465130     iterations=    15 aa    -0.925447E-01    -3.07387       -0.602380E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85860762     iterations=    24 aa     -1.00308       -0.752674         2.51211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66148238     iterations=    15 aa    -0.253661       -0.627873        -1.68048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65905612     iterations=     6 aa     -1.05733         1.08111       -0.973970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80050729     iterations=    13 aa      1.82729        0.526753        0.555383E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97809949     iterations=     9 aa      2.06340        0.565469       -0.583370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62465130     iterations=     9 aa    -0.101175       -0.279754E-01     2.66530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64547694     iterations=    12 aa      2.53033        0.125800         1.23594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62465130     iterations=    11 aa     0.292158         3.19072        0.690903E-01
guidesymopt> BEST orientation guidesym value     -21.47355785     for aa    -0.4121904034         1.214562729         1.937329279     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9039631     RMS=    0.6215294686E-02
guidesymcheck> mean and sd:         0.3898536920        0.3460151166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7818139987        1.7818139987       -3.7976702937
guidesymcheck> mean and sd:         0.4134893528        0.4637028926 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.9273843101        2.8832545985       -3.4561977662
      32        2.8743461043        4.6561601030       -3.7976702937
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19492 E=     -119.0273192820 steps=   99 RMS= 0.74831E-02                               t=     1194.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19493 E=     -119.8982721959 steps=   48 RMS= 0.68065E-02                               t=     1194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19494 E=    -119.900154694213     steps=   61 RMS= 0.58609E-02 Markov E=    -120.903963097359     t=     1194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19495 E=    -120.904023289118     steps=   87 RMS= 0.73471E-02 Markov E=    -120.903963097359     t=     1194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19496 E=    -120.903494540344     steps=   52 RMS= 0.66151E-02 Markov E=    -120.904023289118     t=     1194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19497 E=    -120.610462691050     steps=   58 RMS= 0.71925E-02 Markov E=    -120.903494540344     t=     1194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19498 E=    -120.686961374186     steps=   95 RMS= 0.49254E-02 Markov E=    -120.903494540344     t=     1194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19499 E=    -120.134940704152     steps=   78 RMS= 0.78927E-02 Markov E=    -120.903494540344     t=     1194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19500 E=    -120.904091655805     steps=   71 RMS= 0.64267E-02 Markov E=    -120.903494540344     t=     1194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19501 E=    -120.916015144479     steps=  101 RMS= 0.39938E-02 Markov E=    -120.904091655805     t=     1194.5
guidesymopt> initial guidesym value for identity orientation=    -20.61247250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67643433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46090783     iterations=     6 aa      2.74327       -0.107437        0.694723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42956008     iterations=    10 aa     0.196558        -2.40017        0.310959E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40643862     iterations=     8 aa     0.568863        0.335418        0.549440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65066159     iterations=     7 aa     -2.21137         1.40495        0.381673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52966491     iterations=    10 aa      1.53160         2.27832       -0.160631    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74696620     iterations=    11 aa     0.239295       -0.314275E-01    0.516877    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48950423     iterations=    17 aa     0.656255        0.831555        0.246393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60730756     iterations=    14 aa      1.01212         1.85231         1.79693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43341220     iterations=    11 aa     -1.71976        -1.13178       -0.980587    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52925374     iterations=     9 aa    -0.655345       -0.871271E-01     2.88244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53880717     iterations=    11 aa     0.249700         1.44470        -1.01471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81771541     iterations=    20 aa      2.14759       -0.906876        0.554193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83827187     iterations=    17 aa     -1.42896         2.27613         1.19978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79488491     iterations=    11 aa     -1.37697       -0.682754        -2.78227    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.48950423     iterations=     8 aa     -2.25991        0.601367        -1.16732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83827187     iterations=    18 aa     0.374452       -0.994589         2.09228    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48950423     iterations=     8 aa      1.20656       -0.551353        -2.11520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57592256     iterations=    12 aa     -1.34877       -0.951419        -1.16636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81771541     iterations=    18 aa    -0.847434        0.347535         1.01619    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48950423     iterations=    12 aa     -1.39427         1.04280         2.94510    
guidesymopt> BEST orientation guidesym value     -21.48950423     for aa     -1.394267901         1.042796061         2.945096811     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9160151     RMS=    0.3993824695E-02
guidesymcheck> mean and sd:         0.3957878286        0.3534514816 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7688921581        1.7688921581       -3.6032069086
guidesymcheck> mean and sd:         0.4160976581        0.4238387939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.5496063524        4.3184985105       -3.6032069086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19502 E=    -120.915901986448     steps=   89 RMS= 0.59169E-02 Markov E=    -120.916015144479     t=     1194.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19503 E=    -119.363573938485     steps=  118 RMS= 0.69012E-02 Markov E=    -120.915901986448     t=     1194.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19504 E=    -120.515293412447     steps=   61 RMS= 0.71986E-02 Markov E=    -120.915901986448     t=     1194.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19505 E=    -120.915982294133     steps=   54 RMS= 0.45023E-02 Markov E=    -120.915901986448     t=     1194.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19506 E=    -120.235013110157     steps=   73 RMS= 0.76091E-02 Markov E=    -120.915982294133     t=     1194.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19507 E=    -120.119674840162     steps=  100 RMS= 0.65622E-02 Markov E=    -120.915982294133     t=     1194.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19508 E=    -120.915669143357     steps=   73 RMS= 0.61087E-02 Markov E=    -120.915982294133     t=     1194.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19509 E=    -120.752905465022     steps=   77 RMS= 0.74437E-02 Markov E=    -120.915669143357     t=     1195.0
guidesymopt> initial guidesym value for identity orientation=    -20.70740889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99949510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57811899     iterations=    20 aa    -0.281346       -0.317874       -0.744279    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96730425     iterations=    21 aa      2.41172         1.31578        -1.49925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91830430     iterations=     9 aa    -0.953577         1.34326        -2.76322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79072948     iterations=    10 aa    -0.688213E-01   -0.161175E-01    0.961368    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43204321     iterations=     8 aa     -2.22708        0.706708E-01   -0.949201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96285563     iterations=    13 aa     -1.38805         2.30134         1.17858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96730425     iterations=    11 aa      2.40759         1.31983        -1.49829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79072948     iterations=     9 aa    -0.657510E-01   -0.355240E-01     1.49173    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.43204321     iterations=    21 aa     -1.40323        -1.52922        0.663928E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01237657     iterations=    18 aa      1.05845       -0.105790         1.24295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79072948     iterations=    16 aa     0.297231        -3.10272       -0.997088E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65474870     iterations=    11 aa     0.862008        0.899828       -0.813233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99949510     iterations=    12 aa     0.940430        -2.02919       -0.222689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38387696     iterations=     8 aa    -0.831720        -2.32067       -0.363618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79072948     iterations=     9 aa      3.06271       -0.268526        0.170063E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43204321     iterations=    17 aa     -2.25633        0.499781        -1.14246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70033793     iterations=     9 aa     0.515209       -0.163602         1.31144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91830430     iterations=     6 aa    -0.347792        -1.08090         1.07377    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.43204321     iterations=    20 aa     0.368065        -2.26455         1.10807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96285563     iterations=     9 aa      2.28608        0.575269       -0.557466    
guidesymopt> BEST orientation guidesym value     -21.43204321     for aa     0.3680652450        -2.264550888         1.108069216     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7529055     RMS=    0.7443663891E-02
guidesymcheck> mean and sd:         0.4659621378        0.5187501960 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        2.5375649582        2.5375649582       -3.4903298136
       9        2.6359581181        2.6359581181       -3.1479749962
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19510 E=     -119.5493964158 steps=   85 RMS= 0.63080E-02                               t=     1195.1
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19511 E=     -119.6152256093 steps=   79 RMS= 0.64503E-02                               t=     1195.1
guidesymcheck> mean and sd:         0.4290112901        0.4152316658 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.8045169757        2.7804868787       -3.3479684924
      63        2.1961203414        2.2513437050       -3.1755439943
guidesymcheck> suggest replacing atom       63 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19512 E=     -120.1940250542 steps=   48 RMS= 0.53800E-02                               t=     1195.1
guidesymcheck> suggest replacing atom       30 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19513 E=     -120.7541102743 steps=   53 RMS= 0.73032E-02                               t=     1195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19514 E=    -120.753632433609     steps=   57 RMS= 0.63002E-02 Markov E=    -120.752905465022     t=     1195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19515 E=    -120.753085767233     steps=   63 RMS= 0.75663E-02 Markov E=    -120.753632433609     t=     1195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19516 E=    -119.003305762586     steps=  105 RMS= 0.66705E-02 Markov E=    -120.753085767233     t=     1195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19517 E=    -119.101246775256     steps=   88 RMS= 0.76366E-02 Markov E=    -120.753085767233     t=     1195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19518 E=    -119.100904422082     steps=   87 RMS= 0.72308E-02 Markov E=    -120.753085767233     t=     1195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19519 E=    -120.230457236336     steps=   76 RMS= 0.72165E-02 Markov E=    -120.753085767233     t=     1195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19520 E=    -120.651875595336     steps=  100 RMS= 0.63523E-02 Markov E=    -120.753085767233     t=     1195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19521 E=    -120.916102226883     steps=   65 RMS= 0.37687E-02 Markov E=    -120.753085767233     t=     1195.5
guidesymopt> initial guidesym value for identity orientation=    -20.63332940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69965741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45087857     iterations=     8 aa     0.179258        -2.41026        0.152559E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61663820     iterations=     9 aa     -1.29036       -0.518468         1.79754    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85949684     iterations=     8 aa     0.767563       -0.945931         2.65282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53925284     iterations=    11 aa      1.60355       -0.905881        0.960081    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86580601     iterations=    17 aa     -1.08440       -0.739054         2.78623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87163310     iterations=    15 aa    -0.238815        -1.28447        -1.36987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73512231     iterations=    11 aa    -0.718490        -1.12345         1.29463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33868428     iterations=    10 aa      2.36898        0.256708E-01   -0.282777    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87435026     iterations=    10 aa     -1.99016        0.616643        0.489422    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52097205     iterations=    11 aa    -0.530828         1.22634         2.13779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87435026     iterations=    12 aa     -1.10673         1.74866       -0.384858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44152315     iterations=     9 aa     0.482317       -0.390320        -2.81148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61663820     iterations=     8 aa    -0.212437         1.26327        -1.30302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74676540     iterations=    28 aa     0.273396         2.18298        -1.45388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81406222     iterations=    12 aa     -1.13244         2.19810         1.20048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87435026     iterations=    13 aa     -1.53411        -2.32894         1.68795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85949684     iterations=     9 aa      1.14634         1.99331        0.254134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44152315     iterations=     8 aa     -2.80518        0.110953       -0.438560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74924292     iterations=    14 aa     0.760741       -0.703771        0.646986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53626823     iterations=     8 aa    -0.117010        -2.31217        -2.02751    
guidesymopt> BEST orientation guidesym value     -21.52097205     for aa    -0.5308279768         1.226339849         2.137793787     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9161022     RMS=    0.3768685604E-02
guidesymcheck> mean and sd:         0.3919520336        0.3405691634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6768783262        1.6768783262       -3.6002255256
guidesymcheck> mean and sd:         0.4098972890        0.4016878213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.4508654880        4.1277438142       -3.6002255256
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19522 E=    -120.916009246516     steps=   71 RMS= 0.49230E-02 Markov E=    -120.916102226883     t=     1195.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19523 E=    -119.678676378998     steps=  169 RMS= 0.66947E-02 Markov E=    -120.916009246516     t=     1195.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19524 E=    -119.798665563011     steps=  124 RMS= 0.75766E-02 Markov E=    -120.916009246516     t=     1195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19525 E=    -118.643380594989     steps=   84 RMS= 0.78975E-02 Markov E=    -120.916009246516     t=     1195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19526 E=    -118.719074342539     steps=   79 RMS= 0.66903E-02 Markov E=    -120.916009246516     t=     1195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19527 E=    -119.923928163083     steps=   92 RMS= 0.64052E-02 Markov E=    -120.916009246516     t=     1195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19528 E=    -119.717020517561     steps=   71 RMS= 0.77723E-02 Markov E=    -120.916009246516     t=     1196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19529 E=    -120.123947369142     steps=   80 RMS= 0.61287E-02 Markov E=    -120.916009246516     t=     1196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19530 E=    -120.915400829960     steps=   47 RMS= 0.75614E-02 Markov E=    -120.916009246516     t=     1196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19531 E=    -118.546571420295     steps=  128 RMS= 0.61723E-02 Markov E=    -120.915400829960     t=     1196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19532 E=    -118.851792101826     steps=   68 RMS= 0.60452E-02 Markov E=    -120.915400829960     t=     1196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19533 E=    -120.915357542625     steps=   47 RMS= 0.69672E-02 Markov E=    -120.915400829960     t=     1196.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19534 E=    -120.355996026113     steps=  119 RMS= 0.71376E-02 Markov E=    -120.915357542625     t=     1196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19535 E=    -120.333213841453     steps=   58 RMS= 0.78042E-02 Markov E=    -120.915357542625     t=     1196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19536 E=    -119.521705754711     steps=  147 RMS= 0.79771E-02 Markov E=    -120.915357542625     t=     1196.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19537 E=    -121.128195390204     steps=   86 RMS= 0.63933E-02 Markov E=    -120.915357542625     t=     1196.4
guidesymopt> initial guidesym value for identity orientation=    -20.59419676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83404040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41522210     iterations=    11 aa      2.25884         1.68089       -0.477651    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14057330     iterations=    15 aa      1.27862        -2.12881         1.42350    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14057330     iterations=    14 aa     0.314920         1.06567        0.840143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81910939     iterations=    10 aa     0.349232E-01    -1.19309         1.58691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03183434     iterations=    19 aa      1.11846         1.99735        -1.38808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03183434     iterations=    11 aa    -0.223739         2.01713       -0.674344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68589144     iterations=    14 aa    -0.380290        0.487200       -0.895681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64812557     iterations=    15 aa    -0.487773        -1.51732        0.325966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81910939     iterations=    11 aa     0.573094        -1.25127         2.26702    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14057330     iterations=    12 aa    -0.305607        -2.13277        0.737530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03183434     iterations=    12 aa      1.38207        0.140817         1.79759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81910939     iterations=     8 aa    -0.263456E-01    -1.17649         1.49653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03183434     iterations=    11 aa      1.39183         1.91306        -1.50182    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54837584     iterations=    20 aa     -2.23847        -1.77442       -0.557766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74809822     iterations=     8 aa     -1.01576       -0.836941        0.728015    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14057330     iterations=    15 aa    -0.194384         1.20901         1.62791    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14057330     iterations=    26 aa    -0.127489        -2.17702        0.832893    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81910939     iterations=    14 aa     -1.15596        0.663117E-01    -1.38475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83404040     iterations=    18 aa     0.809481       -0.573229        0.803495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59889479     iterations=     8 aa     0.354234       -0.453005        0.172740    
guidesymopt> BEST orientation guidesym value     -21.14057330     for aa    -0.1274893864        -2.177023518        0.8328929072     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1281954     RMS=    0.6393258234E-02
guidesymcheck> mean and sd:         0.4974121786        0.4864115607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.0341224759        2.0341224759       -3.6985879610
guidesymcheck> mean and sd:         0.4626175550        0.4295329063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0341224759        4.0682449517       -3.6985879610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19538 E=    -120.135593948840     steps=   87 RMS= 0.75145E-02 Markov E=    -121.128195390204     t=     1196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19539 E=    -120.240902967826     steps=  107 RMS= 0.57910E-02 Markov E=    -121.128195390204     t=     1196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19540 E=    -121.126094446424     steps=   76 RMS= 0.79152E-02 Markov E=    -121.128195390204     t=     1196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19541 E=    -120.006582252921     steps=   82 RMS= 0.64866E-02 Markov E=    -121.126094446424     t=     1196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19542 E=    -120.281503846728     steps=  100 RMS= 0.76732E-02 Markov E=    -121.126094446424     t=     1196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19543 E=    -121.128404512048     steps=   69 RMS= 0.57603E-02 Markov E=    -121.126094446424     t=     1196.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19544 E=    -120.089908974521     steps=   93 RMS= 0.60647E-02 Markov E=    -121.128404512048     t=     1196.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19545 E=    -121.127967240490     steps=   53 RMS= 0.69805E-02 Markov E=    -121.128404512048     t=     1196.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19546 E=    -119.765630523968     steps=  111 RMS= 0.79973E-02 Markov E=    -121.127967240490     t=     1196.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19547 E=    -119.593294977399     steps=   77 RMS= 0.48156E-02 Markov E=    -121.127967240490     t=     1197.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19548 E=    -119.230468126095     steps=  121 RMS= 0.75776E-02 Markov E=    -121.127967240490     t=     1197.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19549 E=    -121.128150227506     steps=   60 RMS= 0.59040E-02 Markov E=    -121.127967240490     t=     1197.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19550 E=    -119.882923711575     steps=   86 RMS= 0.76716E-02 Markov E=    -121.128150227506     t=     1197.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19551 E=    -119.382088158221     steps=   70 RMS= 0.61930E-02 Markov E=    -121.128150227506     t=     1197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19552 E=    -119.965370995863     steps=  101 RMS= 0.33957E-02 Markov E=    -121.128150227506     t=     1197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19553 E=    -121.127923537558     steps=   50 RMS= 0.77011E-02 Markov E=    -121.128150227506     t=     1197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19554 E=    -119.869361394268     steps=   78 RMS= 0.75363E-02 Markov E=    -121.127923537558     t=     1197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19555 E=    -119.796077514365     steps=   72 RMS= 0.70521E-02 Markov E=    -121.127923537558     t=     1197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19556 E=    -119.676021260944     steps=   81 RMS= 0.77288E-02 Markov E=    -121.127923537558     t=     1197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19557 E=    -121.128205712420     steps=   77 RMS= 0.74217E-02 Markov E=    -121.127923537558     t=     1197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19558 E=    -119.555554938368     steps=  105 RMS= 0.58275E-02 Markov E=    -121.128205712420     t=     1197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19559 E=    -120.454091726126     steps=   68 RMS= 0.78456E-02 Markov E=    -121.128205712420     t=     1197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19560 E=    -121.128484709082     steps=   53 RMS= 0.71279E-02 Markov E=    -121.128205712420     t=     1197.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19561 E=    -121.128219507875     steps=   88 RMS= 0.55097E-02 Markov E=    -121.128484709082     t=     1197.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19562 E=    -121.127947784275     steps=   55 RMS= 0.70491E-02 Markov E=    -121.128219507875     t=     1197.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19563 E=    -119.874608647217     steps=  183 RMS= 0.47544E-02 Markov E=    -121.127947784275     t=     1197.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19564 E=    -119.941886837107     steps=   90 RMS= 0.69464E-02 Markov E=    -121.127947784275     t=     1197.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19565 E=    -121.128176254319     steps=   60 RMS= 0.59488E-02 Markov E=    -121.127947784275     t=     1197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19566 E=    -118.845723049753     steps=  156 RMS= 0.77443E-02 Markov E=    -121.128176254319     t=     1197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19567 E=    -120.539431079749     steps=   65 RMS= 0.53875E-02 Markov E=    -121.128176254319     t=     1198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19568 E=    -120.617969671248     steps=   73 RMS= 0.77468E-02 Markov E=    -121.128176254319     t=     1198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19569 E=    -121.127557389499     steps=   87 RMS= 0.73302E-02 Markov E=    -121.128176254319     t=     1198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19570 E=    -121.127379374118     steps=   64 RMS= 0.78896E-02 Markov E=    -121.127557389499     t=     1198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19571 E=    -121.127918295607     steps=   68 RMS= 0.67045E-02 Markov E=    -121.127379374118     t=     1198.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19572 E=    -118.877435834218     steps=   93 RMS= 0.73719E-02 Markov E=    -121.127918295607     t=     1198.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19573 E=    -119.875251669359     steps=   70 RMS= 0.61792E-02 Markov E=    -121.127918295607     t=     1198.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19574 E=    -120.122957257926     steps=   75 RMS= 0.79903E-02 Markov E=    -121.127918295607     t=     1198.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19575 E=    -119.559946680865     steps=  142 RMS= 0.50098E-02 Markov E=    -121.127918295607     t=     1198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19576 E=    -120.202134426483     steps=   79 RMS= 0.70822E-02 Markov E=    -121.127918295607     t=     1198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19577 E=    -121.127819929301     steps=   59 RMS= 0.61725E-02 Markov E=    -121.127918295607     t=     1198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19578 E=    -120.333274777580     steps=   82 RMS= 0.76074E-02 Markov E=    -121.127819929301     t=     1198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19579 E=    -119.409022862342     steps=  112 RMS= 0.71280E-02 Markov E=    -121.127819929301     t=     1198.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19580 E=    -120.222893214856     steps=   80 RMS= 0.76331E-02 Markov E=    -121.127819929301     t=     1198.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19581 E=    -119.403588512299     steps=   72 RMS= 0.61036E-02 Markov E=    -121.127819929301     t=     1198.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19582 E=    -120.554539647987     steps=  109 RMS= 0.72137E-02 Markov E=    -121.127819929301     t=     1198.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19583 E=    -120.458954386556     steps=   56 RMS= 0.72117E-02 Markov E=    -121.127819929301     t=     1198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19584 E=    -120.198313926577     steps=   60 RMS= 0.70817E-02 Markov E=    -121.127819929301     t=     1198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19585 E=    -118.945000705725     steps=   77 RMS= 0.63496E-02 Markov E=    -121.127819929301     t=     1198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19586 E=    -121.128402878166     steps=  114 RMS= 0.56176E-02 Markov E=    -121.127819929301     t=     1198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19587 E=    -121.127822031531     steps=   79 RMS= 0.69923E-02 Markov E=    -121.128402878166     t=     1199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19588 E=    -121.127694905483     steps=   77 RMS= 0.79828E-02 Markov E=    -121.127822031531     t=     1199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19589 E=    -120.400574927661     steps=  120 RMS= 0.77397E-02 Markov E=    -121.127694905483     t=     1199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19590 E=    -120.318708413084     steps=  106 RMS= 0.71253E-02 Markov E=    -121.127694905483     t=     1199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19591 E=    -120.565358307284     steps=   56 RMS= 0.59120E-02 Markov E=    -121.127694905483     t=     1199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19592 E=    -118.511785784013     steps=   93 RMS= 0.78035E-02 Markov E=    -121.127694905483     t=     1199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19593 E=    -121.128257720430     steps=   51 RMS= 0.73188E-02 Markov E=    -121.127694905483     t=     1199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19594 E=    -120.471895126294     steps=   88 RMS= 0.55273E-02 Markov E=    -121.128257720430     t=     1199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19595 E=    -121.128013483693     steps=   58 RMS= 0.62724E-02 Markov E=    -121.128257720430     t=     1199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19596 E=    -120.405587716701     steps=   68 RMS= 0.63079E-02 Markov E=    -121.128013483693     t=     1199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19597 E=    -121.128031577302     steps=   54 RMS= 0.62932E-02 Markov E=    -121.128013483693     t=     1199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19598 E=    -120.531100164711     steps=   83 RMS= 0.74848E-02 Markov E=    -121.128031577302     t=     1199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19599 E=    -121.128039164910     steps=   63 RMS= 0.67326E-02 Markov E=    -121.128031577302     t=     1199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19600 E=    -121.128205078556     steps=   69 RMS= 0.67965E-02 Markov E=    -121.128039164910     t=     1199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19601 E=    -120.539802022490     steps=   79 RMS= 0.72922E-02 Markov E=    -121.128205078556     t=     1199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19602 E=    -120.248646995251     steps=   60 RMS= 0.59337E-02 Markov E=    -121.128205078556     t=     1199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19603 E=    -119.582461238131     steps=   90 RMS= 0.76234E-02 Markov E=    -121.128205078556     t=     1199.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19604 E=    -121.128026120743     steps=   54 RMS= 0.68494E-02 Markov E=    -121.128205078556     t=     1199.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19605 E=    -119.104045548021     steps=  158 RMS= 0.49115E-02 Markov E=    -121.128026120743     t=     1199.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19606 E=    -120.903583562115     steps=   62 RMS= 0.66032E-02 Markov E=    -121.128026120743     t=     1199.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19607 E=    -120.130742565403     steps=   57 RMS= 0.78631E-02 Markov E=    -121.128026120743     t=     1199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19608 E=    -117.710334284385     steps=   86 RMS= 0.78084E-02 Markov E=    -121.128026120743     t=     1199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19609 E=    -119.765359858718     steps=  100 RMS= 0.63327E-02 Markov E=    -121.128026120743     t=     1200.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19610 E=    -118.829774147448     steps=   93 RMS= 0.68925E-02 Markov E=    -121.128026120743     t=     1200.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19611 E=    -119.904104288614     steps=   83 RMS= 0.59161E-02 Markov E=    -121.128026120743     t=     1200.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19612 E=    -121.128391293673     steps=   72 RMS= 0.59948E-02 Markov E=    -121.128026120743     t=     1200.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19613 E=    -119.243955398204     steps=  128 RMS= 0.76097E-02 Markov E=    -121.128391293673     t=     1200.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19614 E=    -121.128221200928     steps=   58 RMS= 0.65478E-02 Markov E=    -121.128391293673     t=     1200.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19615 E=    -120.245266036304     steps=  162 RMS= 0.47429E-02 Markov E=    -121.128221200928     t=     1200.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19616 E=    -121.127942600496     steps=   96 RMS= 0.73683E-02 Markov E=    -121.128221200928     t=     1200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19617 E=    -120.477936671763     steps=   84 RMS= 0.66223E-02 Markov E=    -121.127942600496     t=     1200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19618 E=    -119.661931417470     steps=  167 RMS= 0.78205E-02 Markov E=    -121.127942600496     t=     1200.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19619 E=    -119.598526629337     steps=  127 RMS= 0.74462E-02 Markov E=    -121.127942600496     t=     1200.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19620 E=    -121.127344967898     steps=   71 RMS= 0.78390E-02 Markov E=    -121.127942600496     t=     1200.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19621 E=    -120.567017675115     steps=   96 RMS= 0.49740E-02 Markov E=    -121.127344967898     t=     1200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19622 E=    -121.127218576848     steps=  102 RMS= 0.56329E-02 Markov E=    -121.127344967898     t=     1200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19623 E=    -121.127720306901     steps=   60 RMS= 0.71944E-02 Markov E=    -121.127218576848     t=     1200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19624 E=    -121.128070982990     steps=   56 RMS= 0.65294E-02 Markov E=    -121.127720306901     t=     1200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19625 E=    -119.819477239250     steps=   95 RMS= 0.77665E-02 Markov E=    -121.128070982990     t=     1200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19626 E=    -120.402714116736     steps=  142 RMS= 0.59601E-02 Markov E=    -121.128070982990     t=     1201.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19627 E=    -119.766769153916     steps=  116 RMS= 0.60312E-02 Markov E=    -121.128070982990     t=     1201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19628 E=    -119.831519593915     steps=   82 RMS= 0.63510E-02 Markov E=    -121.128070982990     t=     1201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19629 E=    -121.128035417734     steps=   55 RMS= 0.73602E-02 Markov E=    -121.128070982990     t=     1201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19630 E=    -119.249125749282     steps=   77 RMS= 0.68252E-02 Markov E=    -121.128035417734     t=     1201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19631 E=    -117.959893412907     steps=   99 RMS= 0.79285E-02 Markov E=    -121.128035417734     t=     1201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19632 E=    -120.305413393191     steps=   52 RMS= 0.48711E-02 Markov E=    -121.128035417734     t=     1201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19633 E=    -120.564210957416     steps=   63 RMS= 0.61442E-02 Markov E=    -121.128035417734     t=     1201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19634 E=    -121.128168567478     steps=   67 RMS= 0.56181E-02 Markov E=    -121.128035417734     t=     1201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19635 E=    -120.486673586674     steps=   67 RMS= 0.72343E-02 Markov E=    -121.128168567478     t=     1201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19636 E=    -119.675989440786     steps=  103 RMS= 0.76699E-02 Markov E=    -121.128168567478     t=     1201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19637 E=    -119.355005983570     steps=   64 RMS= 0.45498E-02 Markov E=    -121.128168567478     t=     1201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19638 E=    -121.126933080880     steps=   53 RMS= 0.76665E-02 Markov E=    -121.128168567478     t=     1201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19639 E=    -120.195813501561     steps=  146 RMS= 0.58007E-02 Markov E=    -121.126933080880     t=     1201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19640 E=    -119.523515884964     steps=  137 RMS= 0.64013E-02 Markov E=    -121.126933080880     t=     1201.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19641 E=    -119.869680133060     steps=   87 RMS= 0.37051E-02 Markov E=    -121.126933080880     t=     1201.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19642 E=    -120.188230184678     steps=   76 RMS= 0.55380E-02 Markov E=    -121.126933080880     t=     1201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19643 E=    -118.951463642757     steps=   86 RMS= 0.64664E-02 Markov E=    -121.126933080880     t=     1201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19644 E=    -120.382517551253     steps=   68 RMS= 0.74545E-02 Markov E=    -121.126933080880     t=     1201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19645 E=    -119.312427371197     steps=   93 RMS= 0.70575E-02 Markov E=    -121.126933080880     t=     1201.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19646 E=    -121.128050370478     steps=   55 RMS= 0.63354E-02 Markov E=    -121.126933080880     t=     1201.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19647 E=    -121.127963973181     steps=   56 RMS= 0.58924E-02 Markov E=    -121.128050370478     t=     1202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19648 E=    -121.128105683931     steps=   49 RMS= 0.62778E-02 Markov E=    -121.127963973181     t=     1202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19649 E=    -121.127923967716     steps=   65 RMS= 0.65150E-02 Markov E=    -121.128105683931     t=     1202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19650 E=    -121.128247450090     steps=   49 RMS= 0.63402E-02 Markov E=    -121.127923967716     t=     1202.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19651 E=    -121.128198627029     steps=   50 RMS= 0.75736E-02 Markov E=    -121.128247450090     t=     1202.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19652 E=    -118.998005511169     steps=  123 RMS= 0.55294E-02 Markov E=    -121.128198627029     t=     1202.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19653 E=    -120.485124381066     steps=   54 RMS= 0.75446E-02 Markov E=    -121.128198627029     t=     1202.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19654 E=    -120.797574311171     steps=   51 RMS= 0.63868E-02 Markov E=    -121.128198627029     t=     1202.2
guidesymopt> initial guidesym value for identity orientation=    -20.62676831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94203125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38129643     iterations=    21 aa     -2.25656        0.326879        -1.07194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89236646     iterations=     9 aa    -0.128818E-01    -1.03516       -0.939848    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60227567     iterations=    15 aa    -0.330159       -0.550845        -1.99466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54153547     iterations=    12 aa     -1.12716        0.991861       -0.839122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82873101     iterations=    15 aa    -0.237664        0.876173       -0.718770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00298477     iterations=    25 aa     0.340624         2.05253       -0.977609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42702727     iterations=     7 aa     -1.16917         1.26450       -0.620278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88641590     iterations=     7 aa     0.256744        -1.12035        -1.07322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53101105     iterations=     9 aa     -1.02665        -1.21232       -0.815436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88641590     iterations=     9 aa     -2.14245        -1.15714         1.39249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87577965     iterations=    11 aa    -0.367908        -1.38858         1.77038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69394704     iterations=    13 aa     0.472037E-01    0.759129E-01    -3.12117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69394704     iterations=    10 aa    -0.294494E-01    0.518170E-01   -0.975937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82873101     iterations=    17 aa     -1.02459       -0.266176E-01     1.75103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82873101     iterations=    20 aa    -0.901457        0.277268         1.15724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69394704     iterations=     7 aa    -0.596058E-01   -0.426707E-01     2.37357    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38129643     iterations=    12 aa     -1.01968        -1.83010        0.344225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60227567     iterations=     8 aa    -0.140322       -0.569854        -1.41743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53101105     iterations=    10 aa      1.38420         1.04446        -1.12066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60227567     iterations=    11 aa     -2.83714       -0.512524        0.756704    
guidesymopt> BEST orientation guidesym value     -21.38129643     for aa     -2.256561959        0.3268793705        -1.071939473     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7975743     RMS=    0.6386839342E-02
guidesymcheck> mean and sd:         0.4561932085        0.4684190176 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.8973575358        1.8973575358       -3.3812399873
      32        2.4943410430        2.4943410430       -3.4734217515
guidesymcheck> suggest replacing atom       32 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19655 E=     -119.6789379005 steps=   45 RMS= 0.68690E-02                               t=     1202.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19656 E=     -120.0314447893 steps=   44 RMS= 0.58675E-02                               t=     1202.3
guidesymcheck> mean and sd:         0.4149697336        0.3680062911 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.6122924873        4.1066335303       -2.9822039009
      30        1.6862825140        1.7631269139       -3.4762152578
guidesymcheck> suggest replacing atom       30 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19657 E=     -120.7979357916 steps=  114 RMS= 0.52399E-02                               t=     1202.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19658 E=     -120.7975813851 steps=   36 RMS= 0.65646E-02                               t=     1202.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19659 E=    -120.103535932515     steps=   57 RMS= 0.71076E-02 Markov E=    -120.797574311171     t=     1202.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19660 E=    -120.797777832142     steps=   73 RMS= 0.79696E-02 Markov E=    -120.797574311171     t=     1202.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19661 E=    -120.797985199459     steps=   63 RMS= 0.65723E-02 Markov E=    -120.797777832142     t=     1202.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19662 E=    -119.279855232147     steps=   89 RMS= 0.79614E-02 Markov E=    -120.797985199459     t=     1202.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19663 E=    -120.287263655284     steps=   99 RMS= 0.69041E-02 Markov E=    -120.797985199459     t=     1202.6
guidesymopt> initial guidesym value for identity orientation=    -20.32539539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89901921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76363781     iterations=    17 aa      1.09944         2.22735        -1.38489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36444463     iterations=     8 aa    -0.275383        -1.53490         2.32215    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02091667     iterations=    11 aa     0.969956        0.476328       -0.527188    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02091667     iterations=     6 aa      1.19917       -0.200430        -1.63141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45066590     iterations=    18 aa    -0.529758E-01    0.931504         1.05342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35153856     iterations=    10 aa    -0.834580       -0.438264         1.78078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78457475     iterations=    15 aa     -2.42532        0.170032         1.16127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89901921     iterations=    10 aa    -0.959346       -0.538416       -0.724961    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02091667     iterations=    14 aa    -0.680318E-01    -2.22188        0.933572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89901921     iterations=    15 aa    -0.582903       -0.902200        0.149871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71117725     iterations=    14 aa      1.21907        0.764990        -3.02957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67501070     iterations=    10 aa      2.20118       -0.100258         1.10402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67501070     iterations=    16 aa     -1.37091        -1.95209        -1.43413    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89901921     iterations=    23 aa    -0.386839         2.19838        0.980313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78457475     iterations=    12 aa     0.602182       -0.796669        0.424688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41863660     iterations=     7 aa     -1.07806         1.03222         1.88467    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37329114     iterations=    10 aa    -0.404002        -1.95030         2.24349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89901921     iterations=     9 aa     -1.01255       -0.461694       -0.874586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76363781     iterations=    13 aa     -1.67964         1.24157        0.146719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44753585     iterations=     9 aa    -0.943230E-01   -0.669553E-01     2.23036    
guidesymopt> BEST orientation guidesym value     -21.02091667     for aa      1.199166284       -0.2004301228        -1.631412654     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2872637     RMS=    0.6904142355E-02
guidesymcheck> mean and sd:         0.4581803342        0.3791237938 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.6271302007        1.6271302007       -3.0455126584
      32        1.9674249505        1.9674249505       -3.4224285027
guidesymcheck> suggest replacing atom       32 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19664 E=     -119.0958189676 steps=   51 RMS= 0.58106E-02                               t=     1202.7
guidesymcheck> suggest replacing atom       39 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19665 E=     -120.2870851005 steps=   80 RMS= 0.71306E-02                               t=     1202.7
guidesymcheck> mean and sd:         0.4674120583        0.3811143861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6868727371        2.6987882210       -2.8083196122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19666 E=    -120.328003579860     steps=  113 RMS= 0.67351E-02 Markov E=    -120.287263655284     t=     1202.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.16532608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56076044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61888120     iterations=    10 aa     0.182922         2.13143        0.853274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36472516     iterations=     6 aa    -0.860750E-01    0.669831E-01    -1.20191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98064112     iterations=     8 aa     -2.29194       -0.980942        0.251828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62795386     iterations=    12 aa     -2.05037        -1.40349         1.64323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29678727     iterations=     6 aa     -1.27775        0.606254       -0.676870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15579318     iterations=     8 aa     0.347643        -2.54832        -1.64744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61888120     iterations=    20 aa     -1.19009       -0.134587        -1.20554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61888120     iterations=    12 aa    -0.372611         2.21025         1.13444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52613005     iterations=     9 aa     -2.42112        0.229164         1.24163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60203006     iterations=     8 aa    -0.441917        -1.03901        -2.31165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45029384     iterations=    14 aa     -1.56991       -0.658926        -1.43202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26975105     iterations=    17 aa     0.917986         1.28106        0.614159E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60203006     iterations=     8 aa    -0.237864        -1.02575        -2.00151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27027712     iterations=    21 aa     -2.62208        -1.34489        0.911107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52613005     iterations=    19 aa      1.65114         1.74797        -1.19886    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62937955     iterations=    10 aa    -0.471457        -2.10640        -1.05543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36472516     iterations=    11 aa    -0.468105E-01    0.119821        -2.27471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61888120     iterations=    18 aa      1.63270         1.20871       -0.194842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26136810     iterations=    16 aa     -1.28917        -1.21616         1.01065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61888120     iterations=    26 aa     -1.26429        0.178365        -1.64263    
guidesymopt> BEST orientation guidesym value     -20.62937955     for aa    -0.4714571691        -2.106396097        -1.055426777     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3280036     RMS=    0.6735101669E-02
guidesymcheck> mean and sd:         0.5465518123        0.5406677075 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        2.3550062282        2.3550062282       -3.6430690201
       2        2.7427846074        2.7427846074       -3.6569806724
guidesymcheck> suggest replacing atom        2 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19667 E=     -119.3663659017 steps=   52 RMS= 0.51685E-02                               t=     1202.9
guidesymcheck> suggest replacing atom       39 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19668 E=     -119.3908758623 steps=   77 RMS= 0.61817E-02                               t=     1202.9
guidesymcheck> mean and sd:         0.5577230573        0.5129094517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.4039180089        4.2106691057       -3.0098855589
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19669 E=    -119.263081872763     steps=  103 RMS= 0.73757E-02 Markov E=    -120.328003579860     t=     1203.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19670 E=    -120.426858542077     steps=   74 RMS= 0.76432E-02 Markov E=    -120.328003579860     t=     1203.0
guidesymopt> initial guidesym value for identity orientation=    -20.10668061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40289188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57230248     iterations=    18 aa      2.30323         1.35144         1.28532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31663270     iterations=    18 aa     0.728771         1.05204       -0.488303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21564170     iterations=    12 aa     0.745859        -2.07117         1.92026    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58379295     iterations=    11 aa     0.883147        0.842062         2.72832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47089269     iterations=     9 aa     -2.26703        0.684872        -1.20781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21476749     iterations=    33 aa      1.97835        -2.04996        -1.24047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21476749     iterations=    13 aa      1.62974         1.65197        0.682637E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63544080     iterations=    16 aa      1.02105       -0.630872        0.468964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41659574     iterations=    10 aa     0.573045        0.714029       -0.342092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23686945     iterations=     6 aa     -1.89840        -1.77233       -0.782198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57230248     iterations=    10 aa    -0.275331        -2.37668       -0.882343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16407988     iterations=    13 aa     -1.81452        0.808919         1.51202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23686945     iterations=     7 aa      2.81119       -0.238814         1.04625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28602667     iterations=     9 aa     -2.22844         2.31007        0.133691    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63544080     iterations=    13 aa     -1.25455         1.49913       -0.707534E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32507254     iterations=     8 aa      1.83781       -0.780973         2.15815    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65228367     iterations=    14 aa     -1.24701        0.195327         1.36713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25412840     iterations=    15 aa     0.489381        -2.50454        -1.96111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60889168     iterations=    13 aa      1.37684         1.47358        0.303413E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21200504     iterations=     9 aa      1.14677         1.01455         1.02689    
guidesymopt> BEST orientation guidesym value     -20.65228367     for aa     -1.247010668        0.1953272557         1.367134863     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4268585     RMS=    0.7643176513E-02
guidesymcheck> mean and sd:         0.5547768197        0.5184095727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.4569753427        2.4569753427       -3.4564521904
guidesymcheck> mean and sd:         0.5356694541        0.5261316569 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        2.4891752253        4.4602595103       -3.6308240996
       2        2.5684307425        2.8991023278       -3.6130265300
guidesymcheck> suggest replacing atom        2 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19671 E=     -119.4013930966 steps=  112 RMS= 0.73716E-02                               t=     1203.1
guidesymcheck> suggest replacing atom       39 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19672 E=     -119.5250501610 steps=   84 RMS= 0.64932E-02                               t=     1203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19673 E=    -119.266498637384     steps=   78 RMS= 0.70223E-02 Markov E=    -120.426858542077     t=     1203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19674 E=    -120.514861329206     steps=  115 RMS= 0.75336E-02 Markov E=    -120.426858542077     t=     1203.3
guidesymopt> initial guidesym value for identity orientation=    -20.03391828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72481626    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72481626     iterations=     9 aa     -1.14996         1.59567       -0.978264E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36804344     iterations=    13 aa      1.95729        0.890977       -0.720272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44742426     iterations=     9 aa     0.806596         1.23117        -2.10910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44742426     iterations=    27 aa      1.05058         1.16778        -2.34692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11795224     iterations=     9 aa     -1.75616        0.358550         2.03866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21972683     iterations=     8 aa      1.13017        0.759897        -1.07156    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72481626     iterations=    11 aa     0.469322        -1.09514       -0.518361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41123722     iterations=     6 aa     -1.27538         2.12976         1.43824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06464467     iterations=    10 aa    -0.687131E-01   -0.127186         2.30185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41488200     iterations=     8 aa     -1.10120         2.45980         1.06988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06464467     iterations=    13 aa     -1.22162         2.94609        0.163172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41488200     iterations=     9 aa    -0.694351       -0.393608       -0.423256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14884884     iterations=     8 aa     -1.21438        0.678835        -1.27357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19263169     iterations=     8 aa    -0.376775       -0.582859        -2.40603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23901525     iterations=     7 aa     -1.44040        -1.07984        0.191150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29487911     iterations=    13 aa    -0.794620       -0.857083        -1.80185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40030728     iterations=    16 aa     -1.05958       -0.172173         1.83016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06464467     iterations=    10 aa    -0.458074E-01    0.138553        -2.34583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11645803     iterations=     8 aa      1.43764        0.958533         1.31102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04033083     iterations=     9 aa     0.332684        0.181688        -1.28209    
guidesymopt> BEST orientation guidesym value     -20.72481626     for aa      1.274986936       -0.1467647166         1.322116331     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5148613     RMS=    0.7533622272E-02
guidesymcheck> mean and sd:         0.4873595566        0.4715863968 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.9416548512        1.9416548512       -3.3653208561
      30        2.5924985957        2.5924985957       -3.6982740245
guidesymcheck> suggest replacing atom       30 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19675 E=     -120.0571372496 steps=   67 RMS= 0.70193E-02                               t=     1203.3
guidesymcheck> suggest replacing atom       32 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19676 E=     -119.6469625761 steps=   68 RMS= 0.75933E-02                               t=     1203.4
guidesymcheck> mean and sd:         0.4602011743        0.4482484847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        3.0243798633        5.6168784590       -3.7285899529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19677 E=    -119.058219784648     steps=   85 RMS= 0.73750E-02 Markov E=    -120.514861329206     t=     1203.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19678 E=    -119.209632555382     steps=   70 RMS= 0.70339E-02 Markov E=    -120.514861329206     t=     1203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19679 E=    -119.816869541011     steps=   95 RMS= 0.55022E-02 Markov E=    -120.514861329206     t=     1203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19680 E=    -120.516575917644     steps=   64 RMS= 0.58021E-02 Markov E=    -120.514861329206     t=     1203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19681 E=    -119.253014975915     steps=  106 RMS= 0.60238E-02 Markov E=    -120.516575917644     t=     1203.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19682 E=    -120.516005424519     steps=   88 RMS= 0.62504E-02 Markov E=    -120.516575917644     t=     1203.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19683 E=    -120.609796604563     steps=   97 RMS= 0.74840E-02 Markov E=    -120.516005424519     t=     1203.7
guidesymopt> initial guidesym value for identity orientation=    -20.17974777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77549340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77549340     iterations=     8 aa     0.726670       -0.890582       -0.954009E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86173089     iterations=     7 aa     0.272713       -0.860452        -2.53527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22438348     iterations=     8 aa     0.106301        0.530266E-01     1.77616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12898375     iterations=     7 aa     -2.32955       -0.288011E-01     2.02438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91022614     iterations=    12 aa      2.50998       -0.295148E-01   -0.145895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22571567     iterations=    10 aa     0.922835        -1.58656        -1.35909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29792639     iterations=    11 aa      1.01982         1.18926       -0.152641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53455642     iterations=     8 aa    -0.927271       -0.602849E-01     1.54072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41327127     iterations=     6 aa      2.28141        0.693803       -0.479441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09903106     iterations=    10 aa     0.163190        0.238189       -0.662033    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77549340     iterations=    18 aa     -2.09360        0.266458        0.886374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22438348     iterations=     8 aa     0.102701        0.704168E-01     2.05242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37846114     iterations=    18 aa     -2.11858       -0.341955E-01    0.409874    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77549340     iterations=    18 aa    -0.527842        -1.29606        -1.95060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41327127     iterations=    13 aa    -0.858184        0.928588        -2.95280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22571567     iterations=    15 aa     -1.38738       -0.779306         1.01782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14314406     iterations=    12 aa     0.702109        -1.59128        0.657688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51006158     iterations=    11 aa      1.27328       -0.418410        -2.01708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38645424     iterations=     9 aa    -0.720061       -0.788252       -0.600089E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77549340     iterations=    14 aa     -1.95848        0.627161        0.664568    
guidesymopt> BEST orientation guidesym value     -20.77549340     for aa    -0.5278423995        -1.296057637        -1.950600558     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6097966     RMS=    0.7483999413E-02
guidesymcheck> mean and sd:         0.4202081808        0.2876974208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4503558108        0.3269339647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19684 E=    -119.454218059420     steps=  129 RMS= 0.64414E-02 Markov E=    -120.609796604563     t=     1203.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19685 E=    -120.777171553027     steps=  124 RMS= 0.78680E-02 Markov E=    -120.609796604563     t=     1203.9
guidesymopt> initial guidesym value for identity orientation=    -20.32455806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40985967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25377877     iterations=    14 aa      1.45740        0.791157        -1.52949    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43404506     iterations=     9 aa      1.63681        -2.13497       -0.404247E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45117226     iterations=    14 aa     0.326015         1.06278        0.835675    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18931303     iterations=     8 aa     -1.44833       -0.984919E-01   -0.188423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14948861     iterations=     9 aa     -1.48943         2.09852       -0.629431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18931303     iterations=    22 aa     -1.35626        0.751093        -1.11341    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46277941     iterations=     7 aa     -1.60251        -1.23135         2.15971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02618120     iterations=     7 aa      1.33435        0.929300         1.39645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35673318     iterations=     9 aa     0.665003E-02   -0.656328E-01    -2.08447    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46338459     iterations=    16 aa     -1.80173         1.13233        -1.31462    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79412955     iterations=     6 aa     0.303061       -0.440371       -0.163265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46338459     iterations=    13 aa     0.814425        -1.65300        -2.52272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45117226     iterations=    10 aa     -2.21735         1.04450        -1.38618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29358328     iterations=    12 aa     0.461972         1.28738        0.152581E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19621925     iterations=    16 aa    -0.315357        -1.28096        -1.68029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42839314     iterations=     9 aa     0.649794       -0.795636         1.88161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38201339     iterations=     9 aa     0.106083       -0.982598       -0.227303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25377877     iterations=    10 aa     0.796080        -1.57595        0.860686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02618120     iterations=     7 aa     -1.70439       -0.105831        0.490925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02618120     iterations=    14 aa     -1.30498         1.13458       -0.671621    
guidesymopt> BEST orientation guidesym value     -21.19621925     for aa    -0.3153573135        -1.280958584        -1.680286936     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7771716     RMS=    0.7868047268E-02
guidesymcheck> mean and sd:         0.4215195192        0.4072301517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.7665542472        2.7665542472       -3.7226438868
guidesymcheck> mean and sd:         0.4046998747        0.2992400964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19686 E=    -120.032923791170     steps=  120 RMS= 0.75079E-02 Markov E=    -120.777171553027     t=     1204.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19687 E=    -120.681776499542     steps=  133 RMS= 0.63705E-02 Markov E=    -120.777171553027     t=     1204.0
guidesymopt> initial guidesym value for identity orientation=    -20.21957483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76609528    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58631838     iterations=    10 aa     -2.62323        0.491811        0.491795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64661301     iterations=    18 aa      1.29451         1.90342        0.257456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26220526     iterations=     5 aa    -0.442912         2.10127       -0.300359E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27128495     iterations=     8 aa    -0.446913        0.957676         2.46072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32730860     iterations=     9 aa      1.36461        0.664886       -0.728435    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99222723     iterations=    10 aa     0.244524        -1.14049       -0.900705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19055530     iterations=     8 aa      1.17727       -0.909723         1.74444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33878243     iterations=     8 aa     -1.07903         1.34535         1.05633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04167920     iterations=     8 aa     -1.31023         2.13770        -1.25132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76609528     iterations=    11 aa     0.775615         1.93724        0.470721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24261993     iterations=     9 aa    -0.795103E-01     1.18175         1.83520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11895784     iterations=     8 aa     -1.90705        -1.82465        0.739693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25968957     iterations=    11 aa    -0.513807        -2.71021       -0.480491    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99222723     iterations=    27 aa     0.852788       -0.733796        0.254806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76609528     iterations=    25 aa     0.815864         1.91658        0.444470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39852703     iterations=    10 aa      1.06962        0.754556        0.253619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76609528     iterations=    20 aa     -1.26102        0.370562        -1.92924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32479656     iterations=    11 aa     -2.75442        -1.32637       -0.217509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19055530     iterations=     8 aa      1.38067       -0.752137         1.99361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33878243     iterations=    17 aa     0.926667        -1.32054        0.995037    
guidesymopt> BEST orientation guidesym value     -20.99222723     for aa     0.2445236422        -1.140491842       -0.9007046962     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6817765     RMS=    0.6370468031E-02
guidesymcheck> mean and sd:         0.4426008221        0.4005771764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.4651761461        2.4651761461       -3.7863593267
guidesymcheck> mean and sd:         0.4423265311        0.3824239973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3401370804        3.1686849267       -3.8668910064
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19688 E=    -119.568520391112     steps=   94 RMS= 0.70504E-02 Markov E=    -120.681776499542     t=     1204.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19689 E=    -119.528133002855     steps=  109 RMS= 0.76305E-02 Markov E=    -120.681776499542     t=     1204.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19690 E=    -120.395854690093     steps=   92 RMS= 0.52701E-02 Markov E=    -120.681776499542     t=     1204.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19691 E=    -119.155367651890     steps=  125 RMS= 0.52871E-02 Markov E=    -120.681776499542     t=     1204.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19692 E=    -120.032857080074     steps=   56 RMS= 0.52953E-02 Markov E=    -120.681776499542     t=     1204.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19693 E=    -120.706195161547     steps=   71 RMS= 0.67524E-02 Markov E=    -120.681776499542     t=     1204.4
guidesymopt> initial guidesym value for identity orientation=    -20.12622234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61181692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21607630     iterations=    17 aa    -0.424453E-01   -0.137136        -3.14988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56526616     iterations=    13 aa     0.381870       -0.426509        0.104097    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66563559     iterations=    12 aa     -1.25026        0.292856        -1.88055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21214180     iterations=    11 aa     -2.28379        0.873153        -1.27265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21115471     iterations=     8 aa     0.618873         2.11869       -0.557274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14137095     iterations=     9 aa    -0.906250        0.414286         1.63189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21607630     iterations=     9 aa     0.579233E-01    0.115778         2.79994    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99531604     iterations=    13 aa     -1.11573        -1.13928        -2.54333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03292597     iterations=    11 aa     -1.25593       -0.378392        0.249105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70043104     iterations=    21 aa     -1.72917         1.39872        0.119917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28359470     iterations=    15 aa     -1.07286         1.34621         1.01981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18235919     iterations=    11 aa     0.788239        -2.66693        -1.41131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24066481     iterations=     9 aa     -1.10789         2.24017        -1.88999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12917963     iterations=    10 aa    -0.882497       -0.730620        0.700022    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99531604     iterations=    12 aa     -2.07211        0.453956        0.793353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21115471     iterations=     6 aa     0.112977         2.16475       -0.295228    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70043104     iterations=    14 aa     0.620818       -0.679545       -0.768155E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14145977     iterations=     8 aa     0.856658        0.550189       -0.783912E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12917963     iterations=    19 aa      1.64414         1.22347        0.429108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53519523     iterations=    15 aa     0.872317       -0.980540         2.81279    
guidesymopt> BEST orientation guidesym value     -20.99531604     for aa     -2.072112760        0.4539560920        0.7933533245     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7061952     RMS=    0.6752437801E-02
guidesymcheck> mean and sd:         0.4380233924        0.4000714318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4061639407        2.4061639407       -3.9691553750
guidesymcheck> mean and sd:         0.4348188403        0.3880882590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.2575214763        2.9907153069       -3.7561017573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19694 E=    -118.880689251918     steps=  138 RMS= 0.70447E-02 Markov E=    -120.706195161547     t=     1204.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19695 E=    -119.374227072562     steps=  125 RMS= 0.48603E-02 Markov E=    -120.706195161547     t=     1204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19696 E=    -119.998132858855     steps=   59 RMS= 0.74564E-02 Markov E=    -120.706195161547     t=     1204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19697 E=    -120.494548140323     steps=   96 RMS= 0.65503E-02 Markov E=    -120.706195161547     t=     1204.7
guidesymopt> initial guidesym value for identity orientation=    -19.94609266    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76392773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10272420     iterations=     9 aa     -3.03836        0.673897       -0.231247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00847924     iterations=     9 aa    -0.209382        -2.91747       -0.882709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73864387     iterations=    14 aa      1.39331         1.42622        0.180374    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58557367     iterations=    15 aa     0.938084        -1.83760       -0.272252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33235166     iterations=    14 aa      1.42920        0.923315         1.83924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16575995     iterations=     8 aa     -1.67139        -1.37386       -0.640451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30475618     iterations=    10 aa    -0.486066         1.13792         2.12172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58557367     iterations=    10 aa    -0.732222        0.807183        0.812462E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73864387     iterations=     7 aa      2.01064        0.361512       -0.612208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06497416     iterations=     6 aa      1.36768        0.444875       -0.406558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73864387     iterations=    14 aa     0.364772         2.08768        0.928813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58557367     iterations=     9 aa     0.613218        -1.99581       -0.484994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58557367     iterations=    13 aa      2.27012        0.216550         1.14311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42657561     iterations=     7 aa     0.260667         1.08005        -1.99269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18834784     iterations=    17 aa      1.00258         1.38670       -0.895211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10216777     iterations=    11 aa     0.332907        -1.80132       -0.925825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73864387     iterations=     6 aa     -1.14849       -0.283085       -0.735283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14259911     iterations=     6 aa     -1.14509         1.08433        -1.55170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42657561     iterations=    12 aa    -0.740923        -2.42046        -1.13925    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76392773     iterations=    16 aa     -2.18841        0.784219        0.514163    
guidesymopt> BEST orientation guidesym value     -20.76392773     for aa     -1.359144165         1.820869241       -0.9533264522E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4945481     RMS=    0.6550255315E-02
guidesymcheck> mean and sd:         0.4839439300        0.4045234649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1030769585        2.1030769585       -3.8845665997
guidesymcheck> mean and sd:         0.4633878267        0.3384202062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5086515966        3.6117285551       -3.8845665997
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19698 E=    -120.132052041756     steps=   97 RMS= 0.62227E-02 Markov E=    -120.494548140323     t=     1204.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19699 E=    -121.107452051647     steps=   84 RMS= 0.62244E-02 Markov E=    -120.494548140323     t=     1204.8
guidesymopt> initial guidesym value for identity orientation=    -20.21219664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38786738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07805043     iterations=     5 aa    -0.946809E-01   -0.667494         1.98630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02703097     iterations=    18 aa    -0.364730        -1.54870       -0.158311E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01461416     iterations=    15 aa    -0.390351         2.84401        0.499537    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54630454     iterations=     8 aa     0.331314         1.12474        -1.81469    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10375801     iterations=    11 aa    -0.643298         2.07026       -0.456438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70130050     iterations=     7 aa    -0.184377        -1.29287         1.36131    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29896771     iterations=     7 aa     -3.22604       -0.551964E-01   -0.429871E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54630454     iterations=    12 aa     0.694431         1.10182        -2.28862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54630454     iterations=    11 aa    -0.113266         1.05238        -1.11329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29707534     iterations=     8 aa     -2.13374       -0.881599       -0.898110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11156248     iterations=     7 aa     0.181687         1.28199        0.233046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70130050     iterations=     9 aa      1.96033        0.390920       -0.587674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70130050     iterations=    11 aa     0.509697         1.99519        0.869913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03449924     iterations=    10 aa      1.22732        0.978719       -0.281940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70130050     iterations=    10 aa     -1.27657        0.716636        -1.98194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99909454     iterations=    10 aa    -0.538420       -0.205874        0.937783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01841337     iterations=     7 aa    -0.570192        0.391952         1.27850    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54630454     iterations=    17 aa     0.308862         1.12390        -1.78267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21069184     iterations=     6 aa     0.807121         1.55455        -2.32011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75226230     iterations=    10 aa      1.40800       -0.902300E-03    -1.05537    
guidesymopt> BEST orientation guidesym value     -21.10375801     for aa    -0.6432981169         2.070263987       -0.4564377391     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1074521     RMS=    0.6224433774E-02
guidesymcheck> mean and sd:         0.3859428070        0.2972976744 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4185487890        0.3604790753 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.7221966221        2.4864974881       -3.6917949289
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19700 E=    -121.048771134489     steps=   68 RMS= 0.74830E-02 Markov E=    -121.107452051647     t=     1204.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19701 E=    -121.066631099795     steps=  235 RMS= 0.67251E-02 Markov E=    -121.107452051647     t=     1205.0
guidesymopt> initial guidesym value for identity orientation=    -20.35455185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57544645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42899656     iterations=    19 aa     0.401518         2.33786        -2.31731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34208613     iterations=    12 aa      2.48807        0.209320        0.295810    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79978772     iterations=    11 aa     -1.07717         1.68261       -0.181480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42369260     iterations=    14 aa     -1.89670       -0.663262E-01    -2.10029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44865109     iterations=    10 aa    -0.866706E-01    0.239912        -2.94215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42369260     iterations=     9 aa     -1.92225       -0.771928E-02    -2.14018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29012675     iterations=     8 aa      1.49238         1.65996        -1.03633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77104639     iterations=    11 aa    -0.980795E-01     2.39047       -0.690832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41449043     iterations=     9 aa     -2.08444       -0.994181         1.17225    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86559765     iterations=     7 aa     0.420680        -2.16216       -0.591399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70216343     iterations=    10 aa      1.60198         1.18841       -0.145434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60039817     iterations=     7 aa     -2.21371         1.22557        0.208349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45178320     iterations=    17 aa      1.82543        0.404478        -2.32609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28301421     iterations=    17 aa     -2.16650         1.19683        0.818846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35787394     iterations=    11 aa    -0.718386        0.807041E-01    -2.29096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48503424     iterations=     4 aa    -0.551421        0.201774        -2.07361    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86559765     iterations=    11 aa      2.11725       -0.652807        0.648160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48358749     iterations=    12 aa     0.126443         1.53363        0.623846E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41449043     iterations=    18 aa     0.956961       -0.500854        0.152611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57544645     iterations=    14 aa     0.429546        0.155653        -1.02908    
guidesymopt> BEST orientation guidesym value     -20.86559765     for aa      2.117247087       -0.6528073132        0.6481604462     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0666311     RMS=    0.6725147603E-02
guidesymcheck> mean and sd:         0.4435300639        0.3071943894 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4649018598        0.3732849977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0672859946        3.1209284902       -3.3918520151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19702 E=    -120.232189499984     steps=  124 RMS= 0.77079E-02 Markov E=    -121.066631099795     t=     1205.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19703 E=    -120.220875501857     steps=   64 RMS= 0.79270E-02 Markov E=    -121.066631099795     t=     1205.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19704 E=    -119.599731608289     steps=  104 RMS= 0.66137E-02 Markov E=    -121.066631099795     t=     1205.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19705 E=    -119.058653721982     steps=  120 RMS= 0.72504E-02 Markov E=    -121.066631099795     t=     1205.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19706 E=    -119.555502635122     steps=  223 RMS= 0.49826E-02 Markov E=    -121.066631099795     t=     1205.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19707 E=    -121.065902892383     steps=  100 RMS= 0.79983E-02 Markov E=    -121.066631099795     t=     1205.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19708 E=    -119.140087971311     steps=   96 RMS= 0.45772E-02 Markov E=    -121.065902892383     t=     1205.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19709 E=    -121.066563543863     steps=   67 RMS= 0.72607E-02 Markov E=    -121.065902892383     t=     1205.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19710 E=    -120.228724880676     steps=   73 RMS= 0.73105E-02 Markov E=    -121.066563543863     t=     1205.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19711 E=    -120.602138404073     steps=   93 RMS= 0.47227E-02 Markov E=    -121.066563543863     t=     1205.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19712 E=    -120.043909857418     steps=  134 RMS= 0.70811E-02 Markov E=    -121.066563543863     t=     1205.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19713 E=    -121.066637824695     steps=   79 RMS= 0.71036E-02 Markov E=    -121.066563543863     t=     1205.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19714 E=    -121.066105107622     steps=   69 RMS= 0.79496E-02 Markov E=    -121.066637824695     t=     1205.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19715 E=    -120.059821934760     steps=   68 RMS= 0.55416E-02 Markov E=    -121.066105107622     t=     1205.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19716 E=    -120.578404542866     steps=   98 RMS= 0.70278E-02 Markov E=    -121.066105107622     t=     1205.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19717 E=    -119.653137418574     steps=  143 RMS= 0.71064E-02 Markov E=    -121.066105107622     t=     1206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19718 E=    -121.066601879494     steps=   59 RMS= 0.57115E-02 Markov E=    -121.066105107622     t=     1206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19719 E=    -121.066714136772     steps=  116 RMS= 0.71508E-02 Markov E=    -121.066601879494     t=     1206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19720 E=    -120.830237485836     steps=   62 RMS= 0.75441E-02 Markov E=    -121.066714136772     t=     1206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19721 E=    -120.257059128919     steps=   93 RMS= 0.69190E-02 Markov E=    -121.066714136772     t=     1206.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19722 E=    -120.785313891861     steps=   82 RMS= 0.77032E-02 Markov E=    -121.066714136772     t=     1206.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.34621286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57049683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43455970     iterations=     6 aa     0.854872       -0.747807E-01   -0.827981    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93740477     iterations=     7 aa    -0.698079         2.20983         1.35938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43742875     iterations=    13 aa      1.06861        -1.67332       -0.711133    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93740477     iterations=    12 aa    -0.195219        -1.21318         1.19233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46319406     iterations=     5 aa     0.484694        -1.72316       -0.768085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57393100     iterations=     7 aa     -1.46578        0.467440       -0.622219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61195689     iterations=    13 aa     0.388951        0.767371        -1.47940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52086421     iterations=    12 aa     0.330865         1.34591       -0.586893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59367040     iterations=     7 aa      2.64339        -1.58922        0.474957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57049683     iterations=    12 aa     0.964199        -2.85424        0.493407E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93740477     iterations=    11 aa     -1.29293        0.448300        -1.85971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57924942     iterations=    11 aa      1.43772        0.551402        0.749920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44706036     iterations=    11 aa     0.869053         1.31221        0.223148    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08588908     iterations=    13 aa     0.736457       -0.456440        0.564956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52086421     iterations=    16 aa     -2.12514       -0.729944        -1.77541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41965438     iterations=     7 aa     0.839261        -2.23277         2.02537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59367040     iterations=     7 aa     0.407524       -0.974424E-01    -2.63809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44699102     iterations=     9 aa    -0.986493        -1.19097        -1.53003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55490869     iterations=     9 aa    -0.198838       -0.468392        0.879266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50648372     iterations=    11 aa     -1.14619        0.721246         2.40281    
guidesymopt> BEST orientation guidesym value     -21.08588908     for aa     0.7364572017       -0.4564404553        0.5649564272     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7853139     RMS=    0.7703181404E-02
guidesymcheck> mean and sd:         0.4718038613        0.3959946303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9017994930        1.9017994930       -3.0058320400
guidesymcheck> mean and sd:         0.4704880386        0.4103071120 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.8056043741        1.8952636410       -3.5783376301
      40        2.1932399608        2.6565784964       -3.5065214654
guidesymcheck> suggest replacing atom       40 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19723 E=     -121.0514944135 steps=  103 RMS= 0.77798E-02                               t=     1206.3
guidesymcheck> suggest replacing atom        2 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19724 E=     -120.3263326028 steps=   99 RMS= 0.49289E-02                               t=     1206.4
guidesymcheck> new minimum improves the energy from     -120.7853139     to     -121.0514944    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19725 E=    -119.856480162979     steps=   95 RMS= 0.79285E-02 Markov E=    -121.051494413460     t=     1206.4
guidesymopt> initial guidesym value for identity orientation=    -20.34761714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11927642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52954489     iterations=    20 aa    -0.821072         1.95002       -0.669150    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11927642     iterations=    17 aa     -2.42309       -0.903120         1.13490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25184521     iterations=     8 aa    -0.550335        0.352131       -0.545301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45957172     iterations=     6 aa     0.173535E-01   -0.232166         1.86308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46399581     iterations=     7 aa    -0.371748        -1.55253       -0.155888    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11927642     iterations=    12 aa     0.881417       -0.275183        0.991783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24992635     iterations=    12 aa      2.02143        -2.35794       -0.744558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52035179     iterations=    11 aa     0.113317        -2.20484       -0.776905    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11927642     iterations=     7 aa     0.846004       -0.340224        0.843806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45957172     iterations=    16 aa      1.79442         2.33489        0.603428E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11927642     iterations=    10 aa    -0.112206       -0.985060        -1.57575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11306399     iterations=     8 aa      2.34997       -0.472208        -1.57252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24153963     iterations=     6 aa      2.15047        0.498798         2.22220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46514143     iterations=    13 aa     -1.45306       -0.423316        0.250467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69212570     iterations=    10 aa     0.688737        0.708431        0.304420    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11927642     iterations=    15 aa     -2.41559        0.298786E-02    0.844898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11870786     iterations=     7 aa     0.904816        -1.58521        0.109722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42392146     iterations=     7 aa     0.604116       -0.396458E-01     1.41184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26354007     iterations=     7 aa     0.503190        0.146723        -1.19118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20912237     iterations=    12 aa    -0.698708E-01    -1.98730        -1.19689    
guidesymopt> BEST orientation guidesym value     -21.11927642     for aa      1.041939400        0.3338357202         2.108998811     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0514944     RMS=    0.7928455720E-02
guidesymcheck> mean and sd:         0.4048373403        0.3403908050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5077436388        1.5077436388       -3.7324330172
guidesymcheck> mean and sd:         0.3793794752        0.2860887845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.2876301007        1.4333170010       -3.1611634571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19726 E=    -121.051761121099     steps=   77 RMS= 0.66437E-02 Markov E=    -121.051494413460     t=     1206.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19727 E=    -120.264774175387     steps=   74 RMS= 0.34298E-02 Markov E=    -121.051761121099     t=     1206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19728 E=    -120.814953102660     steps=   53 RMS= 0.72930E-02 Markov E=    -121.051761121099     t=     1206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19729 E=    -117.923205981952     steps=  143 RMS= 0.72641E-02 Markov E=    -121.051761121099     t=     1206.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19730 E=    -120.380152811201     steps=   85 RMS= 0.78921E-02 Markov E=    -121.051761121099     t=     1206.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19731 E=    -120.582653965471     steps=   60 RMS= 0.55567E-02 Markov E=    -121.051761121099     t=     1206.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19732 E=    -120.167773889930     steps=  107 RMS= 0.70457E-02 Markov E=    -121.051761121099     t=     1206.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19733 E=    -121.061146846468     steps=   95 RMS= 0.78464E-02 Markov E=    -121.051761121099     t=     1206.9
guidesymopt> initial guidesym value for identity orientation=    -20.40433963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12701526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21020171     iterations=    18 aa     0.201234         2.94269        0.536179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61648598     iterations=    12 aa     -2.22097         1.41092        -1.32881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61648598     iterations=    13 aa     0.480801        0.835022        0.472194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57778650     iterations=    11 aa    -0.867658        -2.07502        0.681419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33851063     iterations=    10 aa      2.35043        0.832431        -1.57657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51105172     iterations=    11 aa    -0.639086        -1.44434       -0.426472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46553829     iterations=     9 aa     0.159334       -0.408274E-01    -3.11250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46553829     iterations=     8 aa     0.582347E-01    0.901208E-01   -0.620331    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26922207     iterations=    10 aa      1.25379         2.30132        0.129413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47098802     iterations=    24 aa     0.785180        -2.87090       -0.837348E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28047824     iterations=     8 aa     0.786854E-01    -2.34295        -1.50858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61648598     iterations=     9 aa     -1.83790        -1.20550       -0.238804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58290375     iterations=     8 aa     0.496973        0.752925        -1.83527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42695513     iterations=    10 aa     -1.47387       -0.265997        0.853667E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12701526     iterations=    17 aa    -0.635998       -0.985046        -2.38355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47098802     iterations=    11 aa    -0.772255E-01    0.155891       -0.272462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60032956     iterations=     8 aa      1.72265        -1.49769        -1.16828    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12701526     iterations=    13 aa     -1.48394         1.69925       -0.112144E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29885742     iterations=     8 aa      1.75697       -0.481235        0.716446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44542533     iterations=    10 aa      2.60196        -1.56745       -0.245930    
guidesymopt> BEST orientation guidesym value     -21.12701526     for aa      1.014675682        0.8960604559E-01     1.722586567     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0611468     RMS=    0.7846358056E-02
guidesymcheck> mean and sd:         0.3863417318        0.2951235361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3254620209        1.3254620209       -3.2595839725
guidesymcheck> mean and sd:         0.3742309701        0.2655926698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19734 E=    -120.529330316200     steps=   66 RMS= 0.57827E-02 Markov E=    -121.061146846468     t=     1206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19735 E=    -120.542858530971     steps=   69 RMS= 0.69196E-02 Markov E=    -121.061146846468     t=     1207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19736 E=    -119.735802971788     steps=  104 RMS= 0.70775E-02 Markov E=    -121.061146846468     t=     1207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19737 E=    -120.041710498371     steps=  104 RMS= 0.79859E-02 Markov E=    -121.061146846468     t=     1207.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19738 E=    -121.062192262987     steps=  145 RMS= 0.71286E-02 Markov E=    -121.061146846468     t=     1207.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19739 E=    -121.062969617321     steps=   87 RMS= 0.61979E-02 Markov E=    -121.062192262987     t=     1207.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19740 E=    -121.257023846238     steps=   64 RMS= 0.78185E-02 Markov E=    -121.062969617321     t=     1207.3
guidesymopt> initial guidesym value for identity orientation=    -20.25003113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44988476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30444049     iterations=    15 aa     0.594400         1.87866         1.66545    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11297603     iterations=    10 aa    -0.426578       -0.481435       -0.704917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23056282     iterations=     9 aa     -2.34869       -0.382210        -1.12845    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97419353     iterations=    18 aa      2.29813         1.75703        -1.37892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43128423     iterations=    14 aa    -0.625991       -0.978320        0.403986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56769728     iterations=     8 aa      1.54160        -2.11067         1.39997    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97419353     iterations=    29 aa    -0.318763        -1.01078        -1.90271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13608623     iterations=     9 aa    -0.480123       -0.326049       -0.762730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43348997     iterations=    11 aa     -1.37508       -0.957721        -1.20037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23056282     iterations=     9 aa      2.09091        -1.48751         1.38371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26343789     iterations=    10 aa      1.64509       -0.121429       -0.223736E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43128423     iterations=    14 aa      2.05013        -1.35362        -1.55987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56769728     iterations=    17 aa    -0.580020E-01     1.10449         1.46593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43128423     iterations=    14 aa    -0.374698         2.18376         1.18511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40179699     iterations=    11 aa    -0.173975        0.142458        -2.94102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40179699     iterations=    13 aa     0.150113       -0.171954         2.99188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03183697     iterations=     8 aa      1.10179       -0.114032         2.72419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20576533     iterations=    15 aa     -1.30888       -0.185545        0.973933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13608623     iterations=     8 aa      2.70786        0.261713       -0.615832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44988476     iterations=     8 aa    -0.542407        0.520524        0.775300    
guidesymopt> BEST orientation guidesym value     -20.97419353     for aa    -0.3187634328        -1.010776930        -1.902711485     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2570238     RMS=    0.7818484360E-02
guidesymcheck> mean and sd:         0.3997421742        0.3137347728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4160912726        1.4160912726       -3.8397223293
guidesymcheck> mean and sd:         0.3952020867        0.2855931719 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19741 E=    -120.453588883034     steps=   86 RMS= 0.68931E-02 Markov E=    -121.257023846238     t=     1207.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19742 E=    -121.814829667308     steps=   80 RMS= 0.78639E-02 Markov E=    -121.257023846238     t=     1207.4
guidesymopt> initial guidesym value for identity orientation=    -20.17575815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58208496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06478174     iterations=    15 aa      1.48007       -0.418845        -2.64201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33294065     iterations=     9 aa      1.31154        -2.00180        0.179699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16428889     iterations=     9 aa      1.33893        -1.00392         1.11437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24354794     iterations=     9 aa      1.71004        -2.57511        0.246931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05373525     iterations=    11 aa     0.336523        0.474519        0.117585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14015025     iterations=    13 aa      1.35838        0.860089         1.07044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19951429     iterations=     9 aa     -1.40024        0.417717       -0.668702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27787425     iterations=     9 aa    -0.521301         1.24861        -1.23645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33294065     iterations=     9 aa     0.311852        0.772851        -1.46601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13611528     iterations=     7 aa    -0.736558        -1.67758       -0.200853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53229195     iterations=    12 aa     -1.21652        -1.83113        0.224274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23020105     iterations=     7 aa    -0.772663       -0.642242       -0.523298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37492570     iterations=    19 aa     -2.39430       -0.183681         2.42906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48874950     iterations=     5 aa      1.82200        -1.11837        0.295807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37492570     iterations=     7 aa     -1.32475         1.15389         1.49239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19586329     iterations=    18 aa     0.813985       -0.302264       -0.752817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09380556     iterations=    12 aa      2.77497       -0.189102       -0.665781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28061019     iterations=    10 aa    -0.925142         2.11040         1.23211    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97005383     iterations=     9 aa    -0.650082       -0.976998        -2.42960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05373525     iterations=    21 aa     -1.39442        -2.14943        0.779606E-01
guidesymopt> BEST orientation guidesym value     -20.97005383     for aa    -0.6500817702       -0.9769982914        -2.429600998     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8148297     RMS=    0.7863908534E-02
guidesymcheck> mean and sd:         0.3989509774        0.2880086478 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3902321349        0.2644078473 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19743 E=    -120.856249478601     steps=   59 RMS= 0.70625E-02 Markov E=    -121.814829667308     t=     1207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19744 E=    -119.664704868603     steps=   94 RMS= 0.72268E-02 Markov E=    -121.814829667308     t=     1207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19745 E=    -120.228391580514     steps=   67 RMS= 0.77909E-02 Markov E=    -121.814829667308     t=     1207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19746 E=    -120.232231310254     steps=  105 RMS= 0.57212E-02 Markov E=    -121.814829667308     t=     1207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19747 E=    -121.764101280071     steps=   56 RMS= 0.77574E-02 Markov E=    -121.814829667308     t=     1207.7
guidesymopt> initial guidesym value for identity orientation=    -20.19947845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53442192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39342449     iterations=     5 aa     0.105904         1.53209        0.930256E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51392459     iterations=    14 aa     -2.57570        -1.50491        -1.54657    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97799901     iterations=    13 aa     -2.16840        0.807843        0.490880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53442192     iterations=    11 aa      2.09005        0.268115       -0.824197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35874802     iterations=    11 aa     0.899232        0.553122        -2.60388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53442192     iterations=    17 aa    -0.331223        -1.13339        0.885975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22163175     iterations=    12 aa     0.217369         1.59868        -2.13800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15480167     iterations=     7 aa    -0.211166         1.96252        -1.81933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21883015     iterations=    15 aa     -1.33453        0.751936        -1.77900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22163175     iterations=    11 aa     -1.26865       -0.592727         1.46564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35874802     iterations=     9 aa    -0.804825        0.289347         1.61465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07763521     iterations=     7 aa     -1.23511        0.699882         2.41363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53442192     iterations=    17 aa      1.94144        0.667914       -0.576704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53442192     iterations=    11 aa    -0.909568       -0.687307       -0.248506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22180543     iterations=    11 aa     -2.00499        -1.14499        0.468167    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97799901     iterations=    15 aa    -0.392404         2.30569       -0.596868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35874802     iterations=     7 aa     0.426391        -2.35183       -0.183222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39342449     iterations=     9 aa     0.432121         1.47839       -0.249408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51392459     iterations=     7 aa     0.697863E-01     1.08918        -1.50671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51392459     iterations=    20 aa     -1.11065       -0.109488         1.64836    
guidesymopt> BEST orientation guidesym value     -20.97799901     for aa     -2.168396301        0.8078429761        0.4908795066     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7641013     RMS=    0.7757412528E-02
guidesymcheck> mean and sd:         0.3977135701        0.2816456731 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4110868078        0.3176189748 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19748 E=    -121.747900935108     steps=   78 RMS= 0.74057E-02 Markov E=    -121.764101280071     t=     1207.7
guidesymopt> initial guidesym value for identity orientation=    -20.07416426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30156826    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53121410     iterations=    13 aa     -2.28863        0.988741        -1.17080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39019726     iterations=    10 aa     -1.57582        0.960014         1.73298    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81206449     iterations=    11 aa    -0.515750       -0.995639        -2.25305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39019726     iterations=     9 aa     -1.09171         1.28776         1.27510    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81206449     iterations=     8 aa     -2.44310       -0.200527        0.903274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88492568     iterations=    10 aa    -0.332827       -0.557440        -2.16222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11459578     iterations=     8 aa    -0.999099        -1.86238        0.916336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53121410     iterations=    14 aa     -2.33567        0.249852       -0.902469    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81206449     iterations=    13 aa    -0.459739         2.28691       -0.569047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41835306     iterations=    12 aa    -0.573363        0.828882       -0.306657    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81206449     iterations=    14 aa     0.420258       -0.778233       -0.469972    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81206449     iterations=    20 aa     0.452011       -0.757002       -0.389383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20039709     iterations=    13 aa      1.05458        -1.24670       -0.982419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11459578     iterations=     7 aa     -2.00757        0.511623       -0.760229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14367382     iterations=    10 aa     0.821561       -0.725816E-01   -0.336114    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81206449     iterations=    10 aa      3.00919         1.07050        -1.37437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39019726     iterations=     8 aa     0.390585         1.49146       -0.222587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41835306     iterations=    13 aa      2.28373       -0.173446E-01    0.890245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16443514     iterations=     7 aa     -1.01490       -0.403585         2.79345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99696193     iterations=     9 aa     -1.74717        -1.35266       -0.638272    
guidesymopt> BEST orientation guidesym value     -20.81206449     for aa    -0.4597393611         2.286912367       -0.5690470131     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7479009     RMS=    0.7405661660E-02
guidesymcheck> mean and sd:         0.4186409881        0.3252556053 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5329121848        1.5329121848       -3.9753551991
guidesymcheck> mean and sd:         0.4098329933        0.3313097883 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6685510695        3.2014632543       -3.9753551991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19749 E=    -121.764698166121     steps=  147 RMS= 0.62144E-02 Markov E=    -121.747900935108     t=     1207.8
guidesymopt> initial guidesym value for identity orientation=    -20.04154127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37220588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30059560     iterations=     7 aa      1.57557        -1.04533         1.62383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13121587     iterations=     8 aa     -1.05472       -0.303489       -0.976919E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96918884     iterations=    11 aa    -0.573843        -1.73411        -1.07958    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40143000     iterations=     8 aa     0.190559         1.05056         1.39039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01115377     iterations=    12 aa      2.09392        -1.27124        0.565690    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80661101     iterations=     8 aa     0.160823       -0.919700        -1.07461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13121587     iterations=    10 aa    -0.145215        -1.33251         1.98169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78837127     iterations=     8 aa     -2.64025        0.984966         1.13141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96243853     iterations=    13 aa      1.31129        -2.17982       -0.264853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01115377     iterations=     9 aa      1.02992        0.513125        -2.83671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04879984     iterations=    13 aa     -1.86783        0.443061         1.71184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40143000     iterations=    15 aa    -0.678405        -2.15592        0.710824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40143000     iterations=    18 aa    -0.847115        -2.07049        0.621605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37220588     iterations=    11 aa    -0.465795        -1.02175        0.732448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30059560     iterations=     7 aa    -0.872140         1.38424         1.05274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40143000     iterations=     8 aa     0.462386        -2.42633         1.18263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98132115     iterations=    14 aa     0.460205E-01     2.59894        0.460684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37220588     iterations=    17 aa    -0.772428       -0.776109        0.960032E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80661101     iterations=    13 aa      1.03504        0.274957         1.99236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40143000     iterations=    12 aa     0.675588        0.708671        0.329271    
guidesymopt> BEST orientation guidesym value     -20.80661101     for aa     0.1608230889       -0.9197003981        -1.074605961     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7646982     RMS=    0.6214353511E-02
guidesymcheck> mean and sd:         0.4046329175        0.3242750920 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3876419760        0.2795645124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19750 E=    -121.013666773613     steps=   73 RMS= 0.68202E-02 Markov E=    -121.764698166121     t=     1207.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19751 E=    -119.391413356851     steps=  116 RMS= 0.76911E-02 Markov E=    -121.764698166121     t=     1208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19752 E=    -121.203030929319     steps=   87 RMS= 0.79181E-02 Markov E=    -121.764698166121     t=     1208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19753 E=    -121.165068594761     steps=   69 RMS= 0.70867E-02 Markov E=    -121.764698166121     t=     1208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19754 E=    -120.921459657084     steps=   68 RMS= 0.55441E-02 Markov E=    -121.764698166121     t=     1208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19755 E=    -120.967881583205     steps=   95 RMS= 0.72652E-02 Markov E=    -121.764698166121     t=     1208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19756 E=    -119.659155752913     steps=   95 RMS= 0.61405E-02 Markov E=    -121.764698166121     t=     1208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19757 E=    -120.641025865452     steps=   65 RMS= 0.61388E-02 Markov E=    -121.764698166121     t=     1208.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19758 E=    -121.746310903926     steps=   59 RMS= 0.52392E-02 Markov E=    -121.764698166121     t=     1208.3
guidesymopt> initial guidesym value for identity orientation=    -20.06395459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42717168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19713271     iterations=    24 aa     0.550376         2.24791         1.03367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01900060     iterations=     8 aa     -1.23344       -0.478742         1.34005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13471845     iterations=     8 aa      1.74704       -0.517987         1.68543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19713271     iterations=     8 aa    -0.495633       -0.987935         1.25104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40605755     iterations=     9 aa     0.838058        -3.12656       -0.210444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94938543     iterations=    13 aa     0.273268        0.234033        -3.04599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09008888     iterations=     9 aa     -1.06607        -2.29842         1.00322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86616500     iterations=    10 aa     -2.74180        0.820974         1.14868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09649332     iterations=     9 aa    -0.350484         1.02325         1.24401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29721039     iterations=    14 aa     0.777008        -1.34877         2.36764    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99270693     iterations=    10 aa      1.27342         2.10275       -0.807367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01900060     iterations=     7 aa     -1.09062        0.520727       -0.728643E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83686476     iterations=    12 aa     0.868289       -0.297407        0.919033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42717168     iterations=    14 aa      2.09025       -0.847143        0.389305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17628514     iterations=    17 aa     -1.34024         1.29568       -0.153008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40605755     iterations=     7 aa    -0.100582       -0.131031       -0.264031E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40605755     iterations=    12 aa     -2.71122         1.60119        0.259127    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83686476     iterations=    15 aa     -2.30516        -1.39359         1.24675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40605755     iterations=     9 aa      2.88061        -1.11045       -0.246055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09301998     iterations=     6 aa    -0.692966        0.554124E-01    -2.08906    
guidesymopt> BEST orientation guidesym value     -20.83686476     for aa     0.8682893814       -0.2974065005        0.9190330222     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7463109     RMS=    0.5239161380E-02
guidesymcheck> mean and sd:         0.4105777366        0.3448479942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7346384086        1.7346384086       -3.9611616808
guidesymcheck> mean and sd:         0.3995496224        0.3108983148 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5857209290        3.3203593376       -3.9611616808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19759 E=    -121.002582390529     steps=   87 RMS= 0.78480E-02 Markov E=    -121.746310903926     t=     1208.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19760 E=    -120.399284206945     steps=   83 RMS= 0.60244E-02 Markov E=    -121.746310903926     t=     1208.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19761 E=    -120.546252242847     steps=  106 RMS= 0.60305E-02 Markov E=    -121.746310903926     t=     1208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19762 E=    -121.028397143048     steps=   67 RMS= 0.69485E-02 Markov E=    -121.746310903926     t=     1208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19763 E=    -121.490889673725     steps=   74 RMS= 0.64730E-02 Markov E=    -121.746310903926     t=     1208.6
guidesymopt> initial guidesym value for identity orientation=    -20.22045078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28394508    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42824055     iterations=     8 aa     -2.03581        -1.62139         1.77257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17645674     iterations=     6 aa     0.864369        0.259295        0.407094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32027496     iterations=    12 aa     -1.82795        0.518792        0.533167    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55372125     iterations=     8 aa    -0.940781E-01    -2.40637       -0.857191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10762533     iterations=     5 aa    -0.632765       -0.308611         2.76895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17577653     iterations=    15 aa     -1.24313         1.09225       -0.753384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18310848     iterations=    15 aa    -0.586114         1.04750        -1.21375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30747723     iterations=    15 aa     -2.71133        -1.12921        -1.16768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16083600     iterations=    13 aa    -0.754222         1.43801         2.11326    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85650335     iterations=    11 aa     -1.52521         1.65901       -0.386076E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85650335     iterations=     9 aa     -1.26482         1.87137       -0.163382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87138174     iterations=    10 aa      1.99527        -1.00024       -0.514016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55337931     iterations=    17 aa     0.381995E-01   -0.204467         1.80961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30747723     iterations=     7 aa    -0.149160        0.748425       -0.425765    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85650335     iterations=    14 aa     0.311719       -0.855512       -0.741146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17577653     iterations=     9 aa    -0.915304        -1.83747         1.93728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32027496     iterations=     8 aa     0.177469        -1.38589        -1.32350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10096538     iterations=    20 aa    -0.615989        -1.59379         1.70198    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85650335     iterations=    11 aa     0.880867         2.37436        -1.07485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51187829     iterations=    17 aa      1.07271       -0.310509        -1.81144    
guidesymopt> BEST orientation guidesym value     -20.85650335     for aa     -1.264818324         1.871371296       -0.1633821279     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4908897     RMS=    0.6473049749E-02
guidesymcheck> mean and sd:         0.4036621074        0.3099305680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5711525277        1.5711525277       -3.8568132486
guidesymcheck> mean and sd:         0.4219059512        0.3469194375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9060335949        3.4771861226       -3.8568132486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19764 E=    -121.491595741441     steps=   74 RMS= 0.73835E-02 Markov E=    -121.490889673725     t=     1208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19765 E=    -120.902394284322     steps=  123 RMS= 0.77527E-02 Markov E=    -121.491595741441     t=     1208.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19766 E=    -120.367266229865     steps=   84 RMS= 0.62184E-02 Markov E=    -121.491595741441     t=     1208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19767 E=    -121.140895290573     steps=   58 RMS= 0.66905E-02 Markov E=    -121.491595741441     t=     1208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19768 E=    -120.843090659337     steps=   66 RMS= 0.75344E-02 Markov E=    -121.491595741441     t=     1208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19769 E=    -121.491224755336     steps=   57 RMS= 0.69148E-02 Markov E=    -121.491595741441     t=     1208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19770 E=    -119.447669439808     steps=  110 RMS= 0.70343E-02 Markov E=    -121.491224755336     t=     1208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19771 E=    -121.210560285945     steps=  100 RMS= 0.47682E-02 Markov E=    -121.491224755336     t=     1209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19772 E=    -121.196803862631     steps=   60 RMS= 0.79868E-02 Markov E=    -121.491224755336     t=     1209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19773 E=    -120.146669299165     steps=   53 RMS= 0.67731E-02 Markov E=    -121.491224755336     t=     1209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19774 E=    -121.205668295969     steps=   63 RMS= 0.49661E-02 Markov E=    -121.491224755336     t=     1209.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.12974659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53202984    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15851607     iterations=    10 aa      1.33977         1.09977         1.42851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29683266     iterations=    17 aa     0.927484         1.43401        -1.18592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22890529     iterations=    14 aa      1.83882       -0.353822        -2.41455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40311773     iterations=     8 aa     0.175103        -1.32637         1.76267    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29683266     iterations=     9 aa    -0.380746        -1.56329       -0.680693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89216668     iterations=     7 aa     0.907288        -2.55791       -0.762928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35381431     iterations=     7 aa     -1.06934         1.30293         1.20084    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98464118     iterations=    12 aa     -2.08158        0.954764        0.414186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40311773     iterations=     9 aa     -1.46424         2.10942         1.64383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20890264     iterations=     9 aa    -0.183363         2.25360        -1.15733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37994752     iterations=    12 aa    -0.851136         1.71042       -0.594490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30946352     iterations=     7 aa     -1.08856        0.577731        -1.35982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52439876     iterations=    16 aa     -2.27019       -0.271927E-02   -0.666666    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98464118     iterations=    19 aa     0.477055         2.41211       -0.944605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89890421     iterations=    12 aa    -0.436500E-02    0.685976        0.300382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10910999     iterations=    18 aa    -0.469253         2.00428        0.123781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40311773     iterations=    11 aa     -1.18176         1.02481        -2.40187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10762661     iterations=    13 aa     0.824083E-01     2.17461         1.90527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95858087     iterations=     8 aa    -0.648349         1.74379         2.27008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39235202     iterations=    10 aa     0.452332        -1.11926       -0.412965    
guidesymopt> BEST orientation guidesym value     -20.98464118     for aa     -2.081581865        0.9547637957        0.4141862733     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2056683     RMS=    0.4966096051E-02
guidesymcheck> mean and sd:         0.3986482788        0.3117114344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5367835102        1.5367835102       -3.8823164764
guidesymcheck> mean and sd:         0.4128026905        0.3392013536 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6535808884        3.1903643986       -3.8823164764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19775 E=    -121.163718745366     steps=   60 RMS= 0.69459E-02 Markov E=    -121.205668295969     t=     1209.2
guidesymopt> initial guidesym value for identity orientation=    -20.12890927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43395198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40840683     iterations=    10 aa    -0.689852         1.43924        -2.44196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15079917     iterations=    12 aa      2.16354        0.402381         2.20828    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91582076     iterations=    12 aa     0.404586         2.41254       -0.907927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04547476     iterations=     8 aa     -1.60567         1.96954       -0.777851    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91582076     iterations=    16 aa     -2.43257       -0.821484         1.10814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19529039     iterations=     7 aa     -1.48098        -2.72097        0.803656E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75698030     iterations=    11 aa    -0.915911E-01    -2.79678        -1.54391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05402188     iterations=    15 aa      1.06597        -1.66973         1.08653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11804040     iterations=     8 aa     -1.51523        0.221271       -0.389343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40563316     iterations=    15 aa    -0.936935         1.69010       -0.541044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47177298     iterations=    13 aa      1.04571       -0.788097        -2.56503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15079917     iterations=    11 aa     0.391535E-02     1.58331       -0.318529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52305876     iterations=    12 aa    -0.216352        -3.28287       -0.219018    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91582076     iterations=     8 aa     0.882271       -0.268611        0.997586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40133954     iterations=    10 aa      2.28336        0.516849         1.08299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19972451     iterations=    16 aa      1.96394       -0.258940E-01    0.594475    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91582076     iterations=     8 aa     0.921470       -0.183553         1.18063    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91582076     iterations=     8 aa    -0.167729E-01   -0.965939        -1.40773    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91582076     iterations=    14 aa      1.03399         2.34910        -1.10689    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91582076     iterations=    14 aa     -2.29268        0.495451        0.640720    
guidesymopt> BEST orientation guidesym value     -20.91582076     for aa     -2.292684614        0.4954512197        0.6407200314     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1637187     RMS=    0.6945918354E-02
guidesymcheck> mean and sd:         0.4061353914        0.3031548703 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4255947617        0.3383552511 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19776 E=    -121.227915221344     steps=  100 RMS= 0.68632E-02 Markov E=    -121.163718745366     t=     1209.2
guidesymopt> initial guidesym value for identity orientation=    -20.18905481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42455659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24807928     iterations=     7 aa      1.05427        -1.69319       -0.734490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10282441     iterations=    10 aa     0.589059        -1.82455        0.749914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22295334     iterations=     7 aa     -1.94830        -1.10899         1.51676    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50221936     iterations=     9 aa      1.04693       -0.127034        -1.64615    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95047309     iterations=    17 aa      1.00922        0.111398         1.72592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50221936     iterations=     9 aa     -2.31639         1.09481        -1.20152    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91993180     iterations=     8 aa      2.50186       -0.364907        0.128953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99438615     iterations=    11 aa     -1.58491       -0.589183        0.893112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33266260     iterations=     8 aa     0.654961         2.12388         1.18098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14374266     iterations=    11 aa      1.42807       -0.248423        -1.61445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38441063     iterations=    13 aa    -0.906712E-01    -1.24324         1.32081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17625616     iterations=    10 aa     0.355979        -1.59612        0.514094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38441063     iterations=    19 aa    -0.543883        -1.02827        0.596794    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95047309     iterations=    14 aa     -2.41517       -0.909863         1.12786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84164341     iterations=     9 aa     0.226826       -0.458739         1.77608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07192891     iterations=     9 aa     0.634561        0.399851        0.809681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06661121     iterations=    12 aa     0.155274        -1.57843       -0.170961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33266260     iterations=     8 aa     0.521831        -1.62737         2.64938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86161265     iterations=     5 aa     0.453564         1.18140       -0.938066    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95047309     iterations=    18 aa     0.143483         2.40219       -0.821961    
guidesymopt> BEST orientation guidesym value     -20.95047309     for aa     -2.415173258       -0.9098626980         1.127859003     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2279152     RMS=    0.6863240907E-02
guidesymcheck> mean and sd:         0.3957331261        0.3307489068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6609091894        1.6609091894       -3.7322062302
guidesymcheck> mean and sd:         0.4020819223        0.3392286971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6322321190        3.2931413084       -3.7322062302
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19777 E=    -121.486538727571     steps=  104 RMS= 0.71158E-02 Markov E=    -121.227915221344     t=     1209.3
guidesymopt> initial guidesym value for identity orientation=    -19.93675343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54293728    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78623834     iterations=    17 aa      1.03912        0.238960         1.95008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16643177     iterations=     8 aa      1.61782        0.284552        -1.91862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26456157     iterations=    10 aa      2.97533        0.300847       -0.148117    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78623834     iterations=     8 aa     -1.32161         1.82775       -0.121671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54293728     iterations=    15 aa     -1.76311        -1.34339       -0.114270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14214681     iterations=    12 aa      1.93605        0.592080        0.542458E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78623834     iterations=    13 aa     -1.10257       -0.874349        -2.94769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87905013     iterations=     8 aa      1.15531        -1.22260        0.528852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54293728     iterations=    11 aa     0.360826        0.883841        0.793803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54293728     iterations=    13 aa      1.01791       -0.105604E-01    -1.40942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10223120     iterations=    11 aa     0.877345        -1.84495       -0.858315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84231751     iterations=     9 aa     0.908886         1.27249         1.72956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54293728     iterations=    11 aa    -0.123166         1.05915         1.71209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20607310     iterations=    15 aa     0.702984         1.37539       -0.553828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54293728     iterations=    12 aa     -2.07322         1.76877        -1.35451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99236126     iterations=    14 aa     -1.45578       -0.952717         1.22937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82484830     iterations=     9 aa     -1.66953       -0.520572       -0.212702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34066737     iterations=    11 aa    -0.209732E-01    -1.23301         1.46213    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78623834     iterations=    15 aa     -2.00651         1.07852        0.359780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97720754     iterations=    11 aa     0.365526        0.557702       -0.156185    
guidesymopt> BEST orientation guidesym value     -20.78623834     for aa     -1.321614686         1.827752129       -0.1216714524     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4865387     RMS=    0.7115831433E-02
guidesymcheck> mean and sd:         0.4024632564        0.3146338716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6719944520        1.6719944520       -3.8181284959
guidesymcheck> mean and sd:         0.4168360825        0.3464339867 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8772583609        3.5492528128       -3.8181284959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19778 E=    -121.146386630423     steps=   74 RMS= 0.62695E-02 Markov E=    -121.486538727571     t=     1209.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19779 E=    -120.913887299422     steps=  123 RMS= 0.54998E-02 Markov E=    -121.486538727571     t=     1209.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19780 E=    -120.296958813418     steps=   69 RMS= 0.71440E-02 Markov E=    -121.486538727571     t=     1209.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19781 E=    -119.758370245985     steps=  106 RMS= 0.74762E-02 Markov E=    -121.486538727571     t=     1209.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19782 E=    -121.520170235938     steps=   69 RMS= 0.56171E-02 Markov E=    -121.486538727571     t=     1209.6
guidesymopt> initial guidesym value for identity orientation=    -19.87775558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28599507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45754928     iterations=    10 aa      1.00185        0.158987        -1.10375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94320410     iterations=    11 aa     -1.24440        -2.18884        0.964901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15355948     iterations=     8 aa     0.746787        -1.01740       -0.496556    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62751513     iterations=     9 aa     0.908426       -0.249594         1.06673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28599507     iterations=     6 aa      2.55325        -1.72405       -0.270356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17127880     iterations=    11 aa     -1.29575        0.431002        -2.23530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45754928     iterations=    11 aa     -2.32753        0.812550        -1.13795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86690039     iterations=     8 aa     0.195459        0.306562E-01    -2.03187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24709199     iterations=    12 aa    -0.211714        -1.32944         1.99879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45754928     iterations=    14 aa     -2.16003       -0.587286       -0.550064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28918444     iterations=    21 aa     0.884323        -1.27857         2.46900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99256223     iterations=    11 aa     -1.13988        -2.01665        -1.66438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45754928     iterations=    21 aa    -0.433487        -2.22954        0.686191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45754928     iterations=     6 aa     0.290992        0.956154        0.951217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24709199     iterations=    15 aa      1.60770         1.32580        0.513489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45754928     iterations=    10 aa     0.839089        0.480309       -0.439243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28918444     iterations=    12 aa     0.931891         1.83280        0.455949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99256223     iterations=    11 aa      1.19883        -1.43498       -0.160023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28918444     iterations=    21 aa     0.950151        -1.26751         2.52678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33445866     iterations=    11 aa      1.41559        0.641327         2.25945    
guidesymopt> BEST orientation guidesym value     -20.62751513     for aa     0.9084259629       -0.2495939948         1.066726544     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5201702     RMS=    0.5617099446E-02
guidesymcheck> mean and sd:         0.4427814275        0.3661473911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9416635866        1.9416635866       -3.8202941175
guidesymcheck> mean and sd:         0.4206462091        0.3206951308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7952905464        3.7369541330       -3.8202941175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19783 E=    -120.762100453336     steps=   86 RMS= 0.68992E-02 Markov E=    -121.520170235938     t=     1209.7
guidesymopt> initial guidesym value for identity orientation=    -19.92647190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09575415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01235349     iterations=    11 aa     0.419159        -1.83673        0.633933    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.09948462     iterations=    15 aa      1.08604        -1.39669         1.21691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77057490     iterations=     8 aa    -0.410898       -0.604402        0.718581    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.09948462     iterations=    15 aa     -2.14594        0.146283E-01    -2.02365    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67326939     iterations=     8 aa     -2.39991        0.750543E-01    0.815628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78123269     iterations=     7 aa      2.48477        -1.19547         1.42958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92485426     iterations=    10 aa      2.07045        0.223648         1.77138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01052865     iterations=    15 aa     -1.76275        0.716654        0.354382    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67326939     iterations=    10 aa     -2.29187        -1.44847         1.26422    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67326939     iterations=    14 aa     -1.82744         1.33929        0.211744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67326939     iterations=     9 aa     -2.13525        0.859190        0.472701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88756928     iterations=     8 aa     -1.44702       -0.296290         1.64444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95832586     iterations=     8 aa     0.108900         1.33505         1.94129    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67326939     iterations=     6 aa     0.428820       -0.782876       -0.445430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36535181     iterations=    12 aa     -1.70408        -1.37188       -0.535550E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06579193     iterations=    10 aa      1.55231        0.385004        0.761107    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67326939     iterations=    21 aa     -1.93014         1.20156        0.291645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01235349     iterations=    10 aa     0.700038        -1.78916        0.834651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69169132     iterations=    12 aa     -2.87185        0.516120E-01    -1.00184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01141896     iterations=     8 aa     -2.06568        0.101980         2.02134    
guidesymopt> BEST orientation guidesym value     -20.67326939     for aa     0.4288204672       -0.7828756852       -0.4454302343     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7621005     RMS=    0.6899181466E-02
guidesymcheck> mean and sd:         0.4172915721        0.3442119411 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6359792960        1.6359792960       -3.8070434567
guidesymcheck> mean and sd:         0.4210115619        0.3419953943 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6678729971        3.3038522931       -3.8070434567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19784 E=    -120.579444437495     steps=   73 RMS= 0.65582E-02 Markov E=    -120.762100453336     t=     1209.8
guidesymopt> initial guidesym value for identity orientation=    -19.94429764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00281572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89007561     iterations=    21 aa      1.46660        0.408272        -1.78464    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00281572     iterations=     9 aa    -0.914930E-01   -0.918121E-01   -0.560452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80652833     iterations=    16 aa      1.68892        0.921655        -1.07358    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42765922     iterations=    19 aa     0.823308        0.509735       -0.319782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77811696     iterations=     8 aa     -1.26988       -0.703976        -2.05129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17462594     iterations=    30 aa      1.67780         2.37662         1.52658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80652833     iterations=    12 aa      2.01903        0.417039        -1.44930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24556094     iterations=    13 aa     0.962218         1.90987        0.304367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52810745     iterations=     6 aa     0.665208         2.38681       -0.987773E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00281572     iterations=    10 aa    -0.169576        0.475682E-01    -2.67764    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49557621     iterations=    16 aa      1.03850        0.439075         2.24762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42765922     iterations=    15 aa     -2.31818        0.710594        -1.08416    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49557621     iterations=    12 aa     -2.31391        0.423337        0.664152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17462594     iterations=    10 aa    -0.219286         1.00719        -1.07665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17453188     iterations=    17 aa     0.762952         1.08106        -2.56575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96713814     iterations=    10 aa    -0.422699        -2.19122        -2.17614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73294624     iterations=     8 aa    -0.767226        0.279912        -2.46149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61536898     iterations=    14 aa     0.562533        -1.74573       -0.313336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81912142     iterations=    14 aa     -1.26398        -2.55577        0.213356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.46660552     iterations=     7 aa     -1.53349       -0.179340       -0.475679    
guidesymopt> BEST orientation guidesym value     -20.49557621     for aa      1.038498213        0.4390748500         2.247619125     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5794444     RMS=    0.6558210486E-02
guidesymcheck> mean and sd:         0.4175384950        0.3327602127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6711194375        1.6711194375       -3.6850907849
guidesymcheck> mean and sd:         0.4177929650        0.3090884063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4232998825        2.8101163781       -3.8716621155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19785 E=    -120.579094945018     steps=   51 RMS= 0.77976E-02 Markov E=    -120.579444437495     t=     1209.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19786 E=    -120.813814947587     steps=  103 RMS= 0.71516E-02 Markov E=    -120.579094945018     t=     1209.9
guidesymopt> initial guidesym value for identity orientation=    -20.31339918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34747968    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41702233     iterations=    13 aa    -0.515220E-01    -1.08451         1.24335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95149807     iterations=     9 aa     -2.34229       -0.565820        -1.63580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99596318     iterations=     8 aa     0.199180         1.37580        -1.12109    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85497139     iterations=    11 aa    -0.804225         2.12156       -0.413961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41702233     iterations=     9 aa      2.18301        0.441813       -0.733550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90314758     iterations=    10 aa    -0.318350         1.71777         1.39983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44735263     iterations=    12 aa      2.15008         1.20635         1.37207    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28348570     iterations=    12 aa    -0.824052         1.03588        -2.06820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99457649     iterations=    17 aa      1.95060         1.73360       -0.946024E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44735263     iterations=    13 aa    -0.655886        0.839537       -0.304931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59635434     iterations=     9 aa     0.421709        0.978690        0.746752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59635434     iterations=    11 aa    -0.902154        -1.93747        0.456172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26309168     iterations=    13 aa    -0.177433         1.50169        0.357135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44735263     iterations=    15 aa     -1.20213       -0.396573         1.88061    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85497139     iterations=     9 aa     0.999761       -0.356666E-01     1.45823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63066039     iterations=     9 aa     0.498315        0.807294        0.769649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34747968     iterations=    15 aa    -0.374353E-01   -0.204238E-01    0.885456    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85497139     iterations=    18 aa     -2.42119       -0.675693         1.08792    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85497139     iterations=     8 aa      1.06038        0.604364         2.44313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18514333     iterations=    14 aa      1.68365        0.298389        0.488327    
guidesymopt> BEST orientation guidesym value     -20.85497139     for aa     -2.421186695       -0.6756931062         1.087921031     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8138149     RMS=    0.7151554745E-02
guidesymcheck> mean and sd:         0.4117990598        0.2915017640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3933022073        1.3933022073       -3.8082177588
guidesymcheck> mean and sd:         0.3958642867        0.3049037511 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.3433278459        2.7366300533       -3.8082177588
      58        1.8282597069        2.2818369648       -3.7309958756
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19787 E=     -118.9391660447 steps=   71 RMS= 0.55842E-02                               t=     1210.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19788 E=     -120.3509841582 steps=   51 RMS= 0.35211E-02                               t=     1210.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19789 E=    -119.718253198402     steps=   70 RMS= 0.67388E-02 Markov E=    -120.813814947587     t=     1210.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19790 E=    -118.877182327379     steps=  180 RMS= 0.56685E-02 Markov E=    -120.813814947587     t=     1210.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19791 E=    -119.929475770516     steps=  204 RMS= 0.76516E-02 Markov E=    -120.813814947587     t=     1210.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19792 E=    -120.557192655129     steps=  124 RMS= 0.43488E-02 Markov E=    -120.813814947587     t=     1210.3
guidesymopt> initial guidesym value for identity orientation=    -20.07658621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75141765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46127553     iterations=    13 aa     0.790543        -1.08846        -2.74153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97587191     iterations=    15 aa    -0.451372       -0.147739         1.59977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80438980     iterations=     9 aa    -0.513245         1.01230        0.357721    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75141765     iterations=    12 aa     0.937515       -0.261487         1.06705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24106529     iterations=    11 aa      2.34430       -0.225168        -1.11271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14605467     iterations=    27 aa      1.03799        -1.55031        -1.35035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79045662     iterations=    17 aa     0.292838       -0.315673       -0.689766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24106529     iterations=    26 aa      2.36147       -0.657783        -1.27084    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75141765     iterations=    16 aa     -1.34503        -2.88815         1.45178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95546787     iterations=    12 aa     -1.41293       -0.113065        -2.17663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93244099     iterations=     8 aa     -2.03115       -0.635625        -2.09291    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75141765     iterations=    14 aa     0.755630         2.34706        -1.05379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92579728     iterations=     5 aa    -0.687532E-01    -1.35499        -2.54605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12827086     iterations=    13 aa    -0.292654       -0.994221E-01    -1.35085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93244099     iterations=    10 aa    -0.706595        -1.51237       -0.971656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14605467     iterations=    12 aa     -1.40574       -0.572096        0.720797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44229841     iterations=    18 aa    -0.625335        -2.12223        0.577783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96799359     iterations=     9 aa      1.94154       -0.201367        0.940950    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75141765     iterations=    11 aa     -2.07530        0.899251        0.479350    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24106529     iterations=    14 aa     -1.20819        0.184924        -1.89188    
guidesymopt> BEST orientation guidesym value     -20.75141765     for aa     0.9375151338       -0.2614873577         1.067054146     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5571927     RMS=    0.4348787906E-02
guidesymcheck> mean and sd:         0.4175190780        0.3277128582 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4309300994        1.4309300994       -3.6795092401
      39        1.6387303961        1.6387303961       -3.5338244324
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19793 E=     -119.8523062997 steps=   97 RMS= 0.67061E-02                               t=     1210.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19794 E=     -120.3821780105 steps=  118 RMS= 0.65598E-02                               t=     1210.5
guidesymcheck> mean and sd:         0.4292432109        0.3390883940 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.5079997714        1.9658372033       -3.6568904233
      39        1.6387303961        3.2774607923       -3.2777439893
guidesymcheck> suggest replacing atom       39 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19795 E=     -119.8988622144 steps=   68 RMS= 0.75553E-02                               t=     1210.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19796 E=     -119.5283130653 steps=   49 RMS= 0.79825E-02                               t=     1210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19797 E=    -119.649412326386     steps=  121 RMS= 0.70974E-02 Markov E=    -120.557192655129     t=     1210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19798 E=    -120.205896324985     steps=   70 RMS= 0.73377E-02 Markov E=    -120.557192655129     t=     1210.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19799 E=    -119.353805717484     steps=   66 RMS= 0.65267E-02 Markov E=    -120.557192655129     t=     1210.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19800 E=    -119.897890603640     steps=  114 RMS= 0.69952E-02 Markov E=    -120.557192655129     t=     1210.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19801 E=    -120.039784420031     steps=  141 RMS= 0.54105E-02 Markov E=    -120.557192655129     t=     1210.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19802 E=    -119.684879176467     steps=   78 RMS= 0.65566E-02 Markov E=    -120.557192655129     t=     1210.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19803 E=    -121.068930561110     steps=   87 RMS= 0.75749E-02 Markov E=    -120.557192655129     t=     1210.9
guidesymopt> initial guidesym value for identity orientation=    -19.90587496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50318360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14866159     iterations=    10 aa     0.816156       -0.207460        0.319312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05338930     iterations=     9 aa     0.906221        0.981384        -1.62610    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84733164     iterations=    11 aa     0.390215         1.02801       -0.468358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87063377     iterations=    14 aa    -0.102961         1.84613       -0.996756    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14866159     iterations=    10 aa    -0.624255         2.40258       -0.864904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87117676     iterations=    10 aa      1.72334       -0.206863       -0.929937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91700041     iterations=    11 aa     -2.56910        -1.76812         1.19981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15897237     iterations=    25 aa     -1.08937       -0.522879         2.12418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96834306     iterations=    16 aa     -1.06660        -2.21970        -1.81431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38191358     iterations=    10 aa    -0.427597         2.11529       -0.571322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96834306     iterations=    16 aa     -1.34223       -0.432822         1.40861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22311529     iterations=    12 aa      1.08819         1.96994        0.178957E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80673829     iterations=    16 aa     -1.37177        -1.40394         1.24867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14866159     iterations=    11 aa     -1.81388        -1.92879         1.11367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91700041     iterations=    11 aa     -2.04733         1.38177        0.594555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38191358     iterations=    11 aa      1.24851        0.543472         2.29878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22311529     iterations=    14 aa      1.23830         1.88013       -0.656347E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96834306     iterations=    13 aa     -1.42827        -2.16311        -1.91016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14785011     iterations=    10 aa     -1.43232        0.392843       -0.405729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15897237     iterations=    14 aa    -0.633965        0.732963       -0.240799    
guidesymopt> BEST orientation guidesym value     -20.50318360     for aa     0.9929020463       -0.1553674004        -1.621390204     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0689306     RMS=    0.7574871094E-02
guidesymcheck> mean and sd:         0.4519914888        0.3774943029 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.8594191195        1.8594191195       -3.6968268917
      26        2.0530122145        2.0530122145       -3.5742638905
guidesymcheck> suggest replacing atom       26 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19804 E=     -120.0733228357 steps=  134 RMS= 0.54997E-02                               t=     1211.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19805 E=     -121.0685933114 steps=   60 RMS= 0.69413E-02                               t=     1211.1
guidesymcheck> mean and sd:         0.4597381454        0.4017028883 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.9261162002        3.7855353197       -3.6958829579
      31        2.1723247214        2.6282550921       -3.7408860575
guidesymcheck> suggest replacing atom       31 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19806 E=     -119.5771923947 steps=   72 RMS= 0.63185E-02                               t=     1211.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19807 E=     -119.9801755358 steps=  117 RMS= 0.63267E-02                               t=     1211.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19808 E=    -118.549794679461     steps=   93 RMS= 0.79624E-02 Markov E=    -121.068930561110     t=     1211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19809 E=    -119.265567852259     steps=   79 RMS= 0.79106E-02 Markov E=    -121.068930561110     t=     1211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19810 E=    -121.437167185247     steps=   75 RMS= 0.68778E-02 Markov E=    -121.068930561110     t=     1211.3
guidesymopt> initial guidesym value for identity orientation=    -20.00261335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71730594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19661351     iterations=     7 aa    -0.349376       -0.974168         1.52457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36095247     iterations=    11 aa      1.72718        0.270585        -2.79137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17145687     iterations=     7 aa     0.167498         2.14822         1.73770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24083447     iterations=    15 aa    -0.691617        -1.99669        0.331779    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71730594     iterations=    20 aa     0.126501        -1.07525        -1.05569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19661351     iterations=    12 aa    -0.689562       -0.647876        0.659426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24083447     iterations=     9 aa    -0.902034        -1.89853        0.199914    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71730594     iterations=    14 aa    -0.185527         2.19445       -0.716540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81092840     iterations=     7 aa     -1.39767         1.66573         1.73795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08998745     iterations=    14 aa     -2.13656       -0.270451        -1.49418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22952845     iterations=     7 aa    -0.205840       -0.591709E-01     2.46759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53244432     iterations=    21 aa     0.841255        -1.21102        -3.03419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17145687     iterations=    11 aa      1.31787         1.23855        0.782892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20286375     iterations=     7 aa    -0.810448E-02   -0.628300         1.05704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20286375     iterations=    11 aa      2.47401        0.884325       -0.502644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22952845     iterations=     8 aa    -0.814337E-01    0.142235       -0.186507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84457789     iterations=     9 aa     0.457298        0.275844        -2.10358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20286375     iterations=    11 aa     -2.77636         1.31010        0.940404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13604594     iterations=    15 aa      1.23477        0.656423         1.73277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95042962     iterations=     9 aa      2.16974        0.639124        0.254700    
guidesymopt> BEST orientation guidesym value     -20.71730594     for aa     0.1265013666        -1.075249564        -1.055686118     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4371672     RMS=    0.6877800592E-02
guidesymcheck> mean and sd:         0.4705162743        0.3660323666 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7536241611        1.7536241611       -3.0448370457
guidesymcheck> mean and sd:         0.4849491296        0.3713214609 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19811 E=    -120.861690894054     steps=   93 RMS= 0.74846E-02 Markov E=    -121.437167185247     t=     1211.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19812 E=    -121.437016155718     steps=   72 RMS= 0.73914E-02 Markov E=    -121.437167185247     t=     1211.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19813 E=    -119.322291134907     steps=   98 RMS= 0.55170E-02 Markov E=    -121.437016155718     t=     1211.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19814 E=    -119.855683484558     steps=   96 RMS= 0.79354E-02 Markov E=    -121.437016155718     t=     1211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19815 E=    -120.399721931154     steps=   80 RMS= 0.68372E-02 Markov E=    -121.437016155718     t=     1211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19816 E=    -120.091304529841     steps=  114 RMS= 0.74899E-02 Markov E=    -121.437016155718     t=     1211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19817 E=    -120.605181818960     steps=   97 RMS= 0.69491E-02 Markov E=    -121.437016155718     t=     1211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19818 E=    -121.436766707813     steps=   56 RMS= 0.78362E-02 Markov E=    -121.437016155718     t=     1211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19819 E=    -120.695710361586     steps=  102 RMS= 0.76024E-02 Markov E=    -121.436766707813     t=     1211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19820 E=    -121.437144325040     steps=   69 RMS= 0.65878E-02 Markov E=    -121.436766707813     t=     1211.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19821 E=    -121.216142984067     steps=   73 RMS= 0.76981E-02 Markov E=    -121.437144325040     t=     1211.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19822 E=    -121.272201273945     steps=   63 RMS= 0.47653E-02 Markov E=    -121.437144325040     t=     1212.0
guidesymopt> initial guidesym value for identity orientation=    -19.81886692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82571818    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99382644     iterations=     8 aa      2.43685        0.677623        -1.63452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09665019     iterations=    11 aa      1.17846        -1.73651        -1.88400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07983564     iterations=    14 aa     -1.95583        -1.40305        -1.42771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07131555     iterations=    13 aa      1.64498       -0.602497E-01    0.112287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47224604     iterations=    16 aa     -2.91909         1.05541         1.76792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57370460     iterations=    12 aa     -2.33917       -0.376721       -0.608473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57370460     iterations=    11 aa     0.915936        -2.43297         1.08617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44443550     iterations=    10 aa     0.205028       -0.703000       -0.174460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47224604     iterations=     9 aa     -1.14686       -0.254803        -1.04839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07983564     iterations=    17 aa     0.488324        -1.96318       -0.648601E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82571818     iterations=     9 aa     0.712346       -0.754557        0.101723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47224604     iterations=    14 aa      2.17514        0.404612E-01   -0.961513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17274524     iterations=    14 aa    -0.844411E-01    0.566975        -1.64965    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57370460     iterations=    15 aa      2.08537        -2.00654         1.31213    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82571818     iterations=    12 aa     0.824137       -0.641211        0.379510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09665019     iterations=     8 aa     0.852151        -2.11896        -2.10918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00746318     iterations=    12 aa     -1.20440        -1.01471         2.21664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07131555     iterations=    16 aa     -1.15245         1.09221        -1.03274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07131555     iterations=     9 aa     -1.26253        -1.04433         1.26737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57370460     iterations=     8 aa    -0.970785E-01    0.969538         1.69431    
guidesymopt> BEST orientation guidesym value     -20.82571818     for aa     0.8241367628       -0.6412106238        0.3795104830     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2722013     RMS=    0.4765333448E-02
guidesymcheck> mean and sd:         0.4475748121        0.3475143910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6343634287        1.6343634287       -3.6558981131
guidesymcheck> mean and sd:         0.4459320629        0.3545183079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5892036216        2.3219261975       -3.0691683583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19823 E=    -119.945227471181     steps=   86 RMS= 0.77584E-02 Markov E=    -121.272201273945     t=     1212.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19824 E=    -121.111815608326     steps=  130 RMS= 0.60390E-02 Markov E=    -121.272201273945     t=     1212.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19825 E=    -120.154738833307     steps=   85 RMS= 0.60885E-02 Markov E=    -121.272201273945     t=     1212.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19826 E=    -120.127402067041     steps=   82 RMS= 0.79344E-02 Markov E=    -121.272201273945     t=     1212.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19827 E=    -120.990046759698     steps=  117 RMS= 0.73490E-02 Markov E=    -121.272201273945     t=     1212.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19828 E=    -121.194145407263     steps=   72 RMS= 0.65589E-02 Markov E=    -121.272201273945     t=     1212.3
guidesymopt> initial guidesym value for identity orientation=    -19.78242921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70678480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08131105     iterations=     7 aa     -1.43265       -0.378290       -0.115442    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84088391     iterations=     9 aa     0.961776       -0.704671         2.30338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10477529     iterations=    12 aa     -1.68585       -0.982673        -1.75196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98042064     iterations=     7 aa    -0.634013        0.292434        0.568919E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05742569     iterations=    12 aa      1.54901        -1.36179        0.934036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93912290     iterations=     8 aa     -1.36897       -0.526038        -1.39895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00382164     iterations=     9 aa    -0.345069         1.36692       -0.738211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82978509     iterations=    11 aa      2.02121         2.39362       -0.526967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10477529     iterations=     7 aa     -1.47407        0.874904         1.37394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18566379     iterations=    13 aa      2.98220        0.210664E-01    0.208114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45854973     iterations=    16 aa     0.909339        0.133204        -1.12234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32333653     iterations=     8 aa     0.916698       -0.421819E-01     2.20768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92386742     iterations=    10 aa      1.33365       -0.350029       -0.616639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12327653     iterations=     8 aa     -1.10337       -0.203112         1.64582    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70678480     iterations=    14 aa     -2.18591        -1.50793         1.46907    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12327653     iterations=    10 aa      1.93910       -0.978034        0.295736    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70678480     iterations=    10 aa    -0.675957        -1.12231        -2.23826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00922145     iterations=    14 aa    -0.948142         1.29900        -1.32033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08131105     iterations=     7 aa     -1.48393        0.546396        -1.09118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18566379     iterations=    19 aa    -0.224931       -0.205998         2.93486    
guidesymopt> BEST orientation guidesym value     -20.70678480     for aa     0.8484822227       -0.5775321005        0.4729614434     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1941454     RMS=    0.6558883978E-02
guidesymcheck> mean and sd:         0.4612671101        0.3448328315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6663164251        1.6663164251       -3.5441649195
guidesymcheck> mean and sd:         0.4463178890        0.3265409989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4463654074        2.3335697339       -3.7073784907
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19829 E=    -120.626470856847     steps=   89 RMS= 0.70881E-02 Markov E=    -121.194145407263     t=     1212.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19830 E=    -120.746291165757     steps=  121 RMS= 0.64477E-02 Markov E=    -121.194145407263     t=     1212.5
guidesymopt> initial guidesym value for identity orientation=    -20.00471216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95941515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17936600     iterations=    15 aa     -1.47490        0.222671       -0.725626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18536543     iterations=    10 aa     -1.76356        0.935779E-01     1.43067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17936600     iterations=    21 aa     0.567412        -1.98674         2.33139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51443392     iterations=     6 aa     0.696453       -0.450319         1.06562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18536543     iterations=     9 aa     -1.86542       -0.367023         1.77116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41585390     iterations=     9 aa      1.02471        0.858123       -0.938277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18536543     iterations=     7 aa     -1.88781       -0.660689         1.95247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43211252     iterations=    17 aa      2.92612       -0.393039        0.235249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76301486     iterations=    14 aa     -2.34790        0.505664       -0.954492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15647246     iterations=    19 aa     0.259770       -0.118291       -0.650425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76301486     iterations=    11 aa      2.43064        -1.78196         1.47207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32742430     iterations=    11 aa     -1.70272        -2.24637       -0.605291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32742430     iterations=     8 aa     -3.10829       -0.499827       -0.777973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36108830     iterations=    11 aa     -1.93887       -0.804344        -1.83131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64656889     iterations=     7 aa     0.693568        0.355282       -0.295174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35888512     iterations=     9 aa      1.93053        0.520430        -1.37004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17936600     iterations=    12 aa      1.64012        0.415498       -0.715067E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35156764     iterations=    13 aa     -1.66993        -1.99860         1.15738    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95941515     iterations=    13 aa     0.152232        -1.10923        -1.05693    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95941515     iterations=    18 aa      1.23804        0.781784         2.46305    
guidesymopt> BEST orientation guidesym value     -20.95941515     for aa      1.238036185        0.7817839931         2.463052179     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7462912     RMS=    0.6447651764E-02
guidesymcheck> mean and sd:         0.4637521728        0.3643209997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8221665584        1.8221665584       -3.5050214557
guidesymcheck> mean and sd:         0.4629864225        0.3563981851 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19831 E=    -121.474455312977     steps=   66 RMS= 0.67281E-02 Markov E=    -120.746291165757     t=     1212.5
guidesymopt> initial guidesym value for identity orientation=    -19.97071659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90791755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27940703     iterations=     7 aa     0.627908       -0.668079       -0.974848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43153211     iterations=     8 aa    -0.349824        -2.35337        -1.07815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22584122     iterations=     6 aa      1.49069        -2.16413        -1.27236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25390995     iterations=    22 aa     -2.06447        -2.29833       -0.660307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17277223     iterations=     9 aa    -0.562373        -1.52610         1.43194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17369763     iterations=    11 aa    -0.342409        0.464483        -1.73260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25289020     iterations=     6 aa      1.09969        0.801617        -2.16759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04095598     iterations=    10 aa    -0.653712       -0.500353        -1.07515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16493880     iterations=    13 aa     -1.14834         1.06265         1.12673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43184256     iterations=     9 aa      2.01362        0.639740       -0.612249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25752538     iterations=     9 aa      1.93787         2.21747       -0.978727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65434166     iterations=    11 aa     0.912427        0.262621       -0.760804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65434166     iterations=    13 aa     0.670778        0.637293        0.127694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43184256     iterations=     7 aa    -0.367104E-01    -1.18039         1.30624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43184256     iterations=     9 aa    -0.581061       -0.926649        0.364691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43153211     iterations=    11 aa      1.48400        -1.55494       -0.931419E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17369763     iterations=     9 aa      2.63372       -0.111673        0.387703E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27940703     iterations=     7 aa    -0.121707         2.60968        -1.15616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98490099     iterations=     9 aa    -0.357969       -0.154068E-01    -1.98434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65434166     iterations=    20 aa      1.03177       -0.456722        -2.02592    
guidesymopt> BEST orientation guidesym value     -20.90791755     for aa     0.9643857979       -0.5064509907        0.6574868690     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.4744553     RMS=    0.6728080536E-02
guidesymcheck> mean and sd:         0.4571677999        0.3911727202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9044403824        1.9044403824       -3.4954366571
guidesymcheck> mean and sd:         0.4539502565        0.3686305038 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19832 E=    -120.665112824982     steps=   93 RMS= 0.53399E-02 Markov E=    -121.474455312977     t=     1212.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19833 E=    -120.984058761991     steps=  110 RMS= 0.75126E-02 Markov E=    -121.474455312977     t=     1212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19834 E=    -120.570143409599     steps=  103 RMS= 0.74001E-02 Markov E=    -121.474455312977     t=     1212.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19835 E=    -121.093383581702     steps=  110 RMS= 0.70067E-02 Markov E=    -121.474455312977     t=     1212.8
guidesymopt> initial guidesym value for identity orientation=    -20.05918321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73655848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38181925     iterations=    10 aa     -1.70308        -2.03284         1.02770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45873503     iterations=    12 aa    -0.519317        0.638419       -0.192646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38181925     iterations=    12 aa     -1.17119         2.18225       -0.726245    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73655848     iterations=    13 aa    -0.705280        -1.31185        -2.41510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21870751     iterations=     5 aa     -1.21079        0.830806        0.709899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70133904     iterations=     9 aa     0.360322        -1.05435       -0.623763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16212565     iterations=     8 aa     -2.29394         1.08244        -1.88812    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73655848     iterations=     9 aa      1.20813        0.371731         1.71783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48274739     iterations=    21 aa    -0.947559        -1.28333         2.97482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14997231     iterations=    19 aa     -1.65005         1.70467        0.368171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69220552     iterations=    11 aa     0.545369         2.18258        0.476921    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73655848     iterations=     7 aa    -0.563318        -1.31539        -2.27415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08043524     iterations=    13 aa     -1.26931         2.86574        0.143695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26870647     iterations=     9 aa      1.33424         1.15298        0.510655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96623724     iterations=     5 aa    -0.937933        0.940215        -1.17415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38181925     iterations=     7 aa     -1.75696        -1.96371         1.00681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70133904     iterations=    21 aa      1.31453        0.512074         2.20980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70133904     iterations=    27 aa     0.742883       -0.803846        0.123774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21870751     iterations=    18 aa    -0.571611         1.31395       -0.207550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69220552     iterations=    13 aa     -1.11107        0.227314        -1.99766    
guidesymopt> BEST orientation guidesym value     -20.73655848     for aa    -0.7052804484        -1.311849483        -2.415095533     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0933836     RMS=    0.7006678380E-02
guidesymcheck> mean and sd:         0.4982882702        0.3627385088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4897271652        0.3409518859 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19836 E=    -120.183087484624     steps=   70 RMS= 0.74036E-02 Markov E=    -121.093383581702     t=     1212.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19837 E=    -121.112131393830     steps=   76 RMS= 0.72327E-02 Markov E=    -121.093383581702     t=     1212.9
guidesymopt> initial guidesym value for identity orientation=    -20.18698110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81889551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84366272     iterations=    11 aa     -1.72793        -1.96916        0.614069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84724647     iterations=    15 aa      1.49726        -2.71609        0.737217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01923891     iterations=    18 aa     0.225619E-02    -1.72832        0.106958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19514738     iterations=    13 aa      1.95391         2.42173       -0.111851E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02256655     iterations=     8 aa      1.74096        0.479129        -1.75945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35789923     iterations=    13 aa    -0.472843       -0.522242E-01     1.92726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66428607     iterations=    12 aa    -0.659115       -0.765534        0.147559E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18193738     iterations=     7 aa     -1.59690        -1.56768        -1.81065    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81889551     iterations=     8 aa    -0.313543        -1.30767        -1.97317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74497678     iterations=     7 aa     0.708989       -0.855760        0.260981E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33036435     iterations=    10 aa      1.24584         1.36683       -0.603867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35789923     iterations=     9 aa     0.707052        -2.67448       -0.243120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03961077     iterations=     7 aa     0.822079         1.85918       -0.865097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13423273     iterations=     9 aa     -1.30919        -1.25832        -1.53361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02256655     iterations=     9 aa      1.31187        -1.30783         1.40420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13423273     iterations=    10 aa      1.35622        -1.01228         1.11232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33283110     iterations=    18 aa      1.33464        0.705697        0.879449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08376143     iterations=     8 aa      1.65973        -1.40035        -2.20155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69669053     iterations=    11 aa     -3.45162       -0.367613        -1.16307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24135970     iterations=    15 aa    -0.856206        -1.91982        0.376155    
guidesymopt> BEST orientation guidesym value     -20.81889551     for aa     0.6862413793       -0.8732303912       -0.3991047519     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1121314     RMS=    0.7232740606E-02
guidesymcheck> mean and sd:         0.4578048090        0.3598373715 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4733414555        0.3747936279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5979151764        1.9779750678       -3.5351335565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19838 E=    -119.804556877628     steps=  121 RMS= 0.72875E-02 Markov E=    -121.112131393830     t=     1213.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19839 E=    -119.681364836246     steps=  135 RMS= 0.77746E-02 Markov E=    -121.112131393830     t=     1213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19840 E=    -121.162258506053     steps=   75 RMS= 0.62150E-02 Markov E=    -121.112131393830     t=     1213.2
guidesymopt> initial guidesym value for identity orientation=    -20.12504324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74378901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29850478     iterations=     8 aa      1.42939       -0.312552       -0.251455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12855462     iterations=     7 aa     0.264930E-02   -0.188663E-01     1.48118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00571313     iterations=     8 aa     0.143784       -0.681936        -1.06931    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74378901     iterations=    15 aa     0.134382        -1.21652        -1.39396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29850478     iterations=     7 aa      1.40614       -0.427078       -0.381003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14114879     iterations=     8 aa      1.33567         1.89365        0.654913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14114879     iterations=    21 aa    -0.881580        0.537992        -1.63865    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56568662     iterations=    12 aa      1.19221         1.84281        0.104690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11410905     iterations=     9 aa    -0.782022E-02   -0.990980        -2.26587    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74378901     iterations=    15 aa     0.214204        -1.18505        -1.27425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56568662     iterations=    11 aa    -0.255345       -0.938943        0.741021    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74378901     iterations=    15 aa     0.884292       -0.674838        0.399540E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29850478     iterations=    11 aa     0.730057        -1.55707        -1.68975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20525145     iterations=    16 aa     0.952281        -1.93756        0.197422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64889456     iterations=    12 aa    -0.715918E-02    0.909066        -1.50656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11410905     iterations=    12 aa     0.776564        0.395589         1.58874    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30590641     iterations=    15 aa    -0.450082        0.646451E-01     1.52687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56568662     iterations=    13 aa     -1.13027        0.218015        -1.99195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25160789     iterations=    13 aa     -1.83543        0.399336        -2.36395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30590641     iterations=    12 aa     -1.25160        -2.62254       -0.539295    
guidesymopt> BEST orientation guidesym value     -20.74378901     for aa     0.1343819393        -1.216523572        -1.393964913     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1622585     RMS=    0.6214997601E-02
guidesymcheck> mean and sd:         0.4620956066        0.3780339879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6297884638        1.6297884638       -3.7053026591
guidesymcheck> mean and sd:         0.4892890307        0.4086235393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19841 E=    -119.864410128987     steps=  108 RMS= 0.70506E-02 Markov E=    -121.162258506053     t=     1213.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19842 E=    -121.115044912848     steps=   93 RMS= 0.60386E-02 Markov E=    -121.162258506053     t=     1213.3
guidesymopt> initial guidesym value for identity orientation=    -20.18087645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82280050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66035917     iterations=    12 aa      2.19670        -1.51871        -1.44927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21029365     iterations=     7 aa      1.39718        -1.59448        -1.63899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13652868     iterations=    10 aa    -0.831819         1.35502        0.538702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18250354     iterations=     7 aa      1.95366       -0.159139         1.29660    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82280050     iterations=     8 aa     -1.59743         1.26455        0.153067E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13652868     iterations=     9 aa     -1.69294       -0.986938        -1.84802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13652868     iterations=    10 aa      1.49047         1.12738        -1.70123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44814097     iterations=    23 aa    -0.240514E-01     1.10429         1.81439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31325889     iterations=    10 aa    -0.192574E-02     2.30130        -2.03809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44814097     iterations=    15 aa     0.963191       -0.759202        -2.29626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13652868     iterations=    14 aa    -0.902505         1.31870        0.615832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07929213     iterations=     9 aa     -1.66426       -0.281618        -1.03237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18250354     iterations=     6 aa     -1.68679       -0.378816         1.96019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70228806     iterations=    15 aa    -0.500145E-01    0.896427        -1.40546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70228806     iterations=    11 aa    -0.154666        0.859692        -1.17759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14603829     iterations=    11 aa    -0.776594       -0.484809        0.410940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27399886     iterations=    14 aa      1.50145        0.925971        0.612455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19064560     iterations=    11 aa    -0.211677E-01   -0.223191E-01   -0.705451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18250354     iterations=    18 aa      1.94765       -0.177323         1.28429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77789552     iterations=    21 aa     0.899476         2.10703         3.22990    
guidesymopt> BEST orientation guidesym value     -20.82280050     for aa     -1.597433129         1.264549216        0.1530669862E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1150449     RMS=    0.6038570122E-02
guidesymcheck> mean and sd:         0.4695509871        0.3673475000 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518276481        0.3501705891 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19843 E=    -119.941109451899     steps=   88 RMS= 0.76035E-02 Markov E=    -121.115044912848     t=     1213.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19844 E=    -120.675469992868     steps=  131 RMS= 0.75555E-02 Markov E=    -121.115044912848     t=     1213.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19845 E=    -121.018264334666     steps=  109 RMS= 0.76298E-02 Markov E=    -121.115044912848     t=     1213.5
guidesymopt> initial guidesym value for identity orientation=    -20.47080203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85859564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55733826     iterations=    10 aa     -1.01674         1.29113        -1.62607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49552009     iterations=    11 aa     -1.78890         1.74659       -0.283874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49552009     iterations=    13 aa     0.645342       -0.169602        0.347942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49552009     iterations=    14 aa     0.681185        0.327913         1.69962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73920895     iterations=    10 aa     0.375293E-01     1.04014        -1.31881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73889736     iterations=    13 aa      1.14529       -0.385108        -2.07727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73920895     iterations=    12 aa     0.220763        -2.24998       -0.649524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73889736     iterations=    18 aa     -2.32327        0.999348        -1.26625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82685251     iterations=    20 aa    -0.267814         2.12296       -0.677157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48252205     iterations=    16 aa      1.62447        0.802724        -1.71933    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85859564     iterations=    13 aa     0.743715        -1.15693         2.30343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50997470     iterations=    12 aa     0.422492        -2.76808       -0.251252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73889736     iterations=    19 aa     -1.86532         2.19324        -1.51745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73889736     iterations=    17 aa     -1.71146        -1.33642       -0.186548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73889736     iterations=    25 aa     0.750601        0.627982       -0.236790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73889736     iterations=    17 aa     0.620086        0.754517        0.105510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28634723     iterations=    12 aa     -1.81701       -0.485133E-01     1.63345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68338284     iterations=    10 aa    -0.898766        0.601077        -1.70428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67410590     iterations=    11 aa      2.12777         1.74920        -1.33281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62414956     iterations=    12 aa    -0.894851        0.754330        0.307210    
guidesymopt> BEST orientation guidesym value     -20.85859564     for aa     0.7437151192        -1.156929143         2.303426296     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0182643     RMS=    0.7629784434E-02
guidesymcheck> mean and sd:         0.4912095670        0.4008919319 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.8339967886        1.8339967886       -3.3997152231
      20        2.0582018171        2.0582018171       -3.3738961849
guidesymcheck> suggest replacing atom       20 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19846 E=     -119.6832619776 steps=   92 RMS= 0.76810E-02                               t=     1213.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19847 E=     -120.4279383444 steps=   53 RMS= 0.77068E-02                               t=     1213.7
guidesymcheck> mean and sd:         0.4748260484        0.3338485227 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19848 E=    -119.983102901450     steps=   93 RMS= 0.79431E-02 Markov E=    -121.018264334666     t=     1213.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19849 E=    -120.417324596375     steps=  156 RMS= 0.64415E-02 Markov E=    -121.018264334666     t=     1213.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19850 E=    -120.502058070813     steps=  124 RMS= 0.79261E-02 Markov E=    -121.018264334666     t=     1213.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19851 E=    -120.802439274030     steps=  167 RMS= 0.52635E-02 Markov E=    -121.018264334666     t=     1214.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19852 E=    -121.115833452792     steps=  110 RMS= 0.61834E-02 Markov E=    -121.018264334666     t=     1214.0
guidesymopt> initial guidesym value for identity orientation=    -20.38016964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82232809    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78576201     iterations=    17 aa    -0.249337         2.19221       -0.881885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48773325     iterations=     8 aa     -2.16233         1.22431       -0.647156E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25225966     iterations=    12 aa    -0.485048        0.841098        0.484208    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78576201     iterations=    17 aa    -0.753660        -1.25280        -2.44295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72286410     iterations=     8 aa     0.953776        -1.96175       -0.293774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72748205     iterations=    31 aa     -2.29381       -0.157914E-01   -0.900701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48773325     iterations=     9 aa     0.394381        0.971780         3.06817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19873844     iterations=    11 aa      2.08445        0.707553        -1.41233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72286410     iterations=    19 aa      2.28410       -0.248156        0.833416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78576201     iterations=    17 aa     -2.19608       -0.880375         1.23968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68470719     iterations=     8 aa    -0.469067E-01     2.33183        0.438308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39188931     iterations=    10 aa    -0.765378E-02    0.272978E-01   -0.220427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25743028     iterations=     9 aa      1.88235       -0.937330         1.38017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72286410     iterations=     9 aa     -1.14026       -0.198460         1.87533    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39188931     iterations=     6 aa     -2.71503        -1.57204       -0.439429E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39523896     iterations=     7 aa      1.30322       -0.951566        -1.41933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66166358     iterations=     8 aa      2.16578       -0.851313       -0.795005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67121208     iterations=    12 aa     0.438029         1.91933         2.17848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72286410     iterations=    14 aa     -1.02119        -1.31332         3.07420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25225966     iterations=     8 aa     0.109799        -2.18829       -0.238112    
guidesymopt> BEST orientation guidesym value     -20.82232809     for aa     0.9486219457        -1.106389091         2.554258787     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1158335     RMS=    0.6183387574E-02
guidesymcheck> mean and sd:         0.4892231496        0.4101918144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0749595369        2.0749595369       -3.4068061493
guidesymcheck> mean and sd:         0.4542155457        0.3130905029 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19853 E=    -121.116615253807     steps=   68 RMS= 0.53210E-02 Markov E=    -121.115833452792     t=     1214.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19854 E=    -121.166859491114     steps=  110 RMS= 0.78069E-02 Markov E=    -121.116615253807     t=     1214.2
guidesymopt> initial guidesym value for identity orientation=    -20.44164199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93713705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30232405     iterations=    10 aa     0.357096       -0.716871        -1.32556    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93713705     iterations=     7 aa      2.26876        -1.07253        -1.36076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61515608     iterations=     9 aa      1.22175        -2.42941        -1.36551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71613999     iterations=    12 aa      1.32566        0.643582        0.789965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71613999     iterations=     9 aa     -1.51553        0.929157       -0.763720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16247012     iterations=    14 aa     -1.91682       -0.432983        -1.63296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60536383     iterations=     7 aa     0.360684        -1.98347       -0.637153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20009049     iterations=    10 aa    -0.542012E-01    -2.53449        -1.73266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61515608     iterations=    24 aa    -0.481654E-01    -1.16950         2.13630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59133907     iterations=     9 aa    -0.575338         1.12491         2.26124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77796252     iterations=    11 aa     -1.09777       -0.910325         2.59571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98170118     iterations=    10 aa    -0.439174       -0.342040        -2.00476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59133907     iterations=     9 aa     0.789791        0.581304       -0.278627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61515608     iterations=     8 aa    -0.940173        0.420639        -1.42960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42497696     iterations=     6 aa     -1.43744        -1.67584       -0.455229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77796252     iterations=    13 aa    -0.683298        0.731003       -0.790777E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44420122     iterations=     8 aa    -0.839536        -1.03476       -0.547057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63264597     iterations=    10 aa      1.19516        0.199524         1.75490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63264597     iterations=    11 aa     0.524974       -0.909269       -0.422490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71613999     iterations=    10 aa      1.36127       -0.486752       -0.515924    
guidesymopt> BEST orientation guidesym value     -20.93713705     for aa      2.268755177        -1.072527724        -1.360755300     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1668595     RMS=    0.7806883332E-02
guidesymcheck> mean and sd:         0.4670617128        0.3592240335 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4822807900        0.4330833512 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.3073905458        3.5170574857       -3.5386573238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19855 E=    -120.468752412952     steps=   86 RMS= 0.60959E-02 Markov E=    -121.166859491114     t=     1214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19856 E=    -120.224913296309     steps=   74 RMS= 0.77322E-02 Markov E=    -121.166859491114     t=     1214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19857 E=    -120.581146440589     steps=   78 RMS= 0.67806E-02 Markov E=    -121.166859491114     t=     1214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19858 E=    -121.148426707460     steps=   85 RMS= 0.76449E-02 Markov E=    -121.166859491114     t=     1214.4
guidesymopt> initial guidesym value for identity orientation=    -20.43984646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48812365    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33407280     iterations=    12 aa     -2.43690        -1.02214         1.01584    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79020541     iterations=    16 aa    -0.527095        0.677447       -0.356176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55932788     iterations=    10 aa     0.406366        0.872841        0.543785    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33407280     iterations=    10 aa     -1.71841         1.59919        0.126732E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26507888     iterations=    11 aa      1.33805        0.878256        -1.69195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55932788     iterations=    19 aa    -0.817814        -2.06379        0.394655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55932788     iterations=     8 aa     0.942294        -2.30107         1.15017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30656937     iterations=     8 aa     0.336265        -1.58663         1.97209    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76823932     iterations=    15 aa      1.06350         2.01556        0.252580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09344016     iterations=     7 aa     -2.13135       -0.131620         1.88148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26507888     iterations=    12 aa     0.110910         1.36508       -0.213522    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79020541     iterations=    20 aa      2.18039         1.60774         1.20319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59339815     iterations=    10 aa     -1.21414         1.63416       -0.347275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37981699     iterations=    10 aa     0.876720E-01   -0.362857         1.27740    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79020541     iterations=    14 aa      2.41678        0.121022        0.765745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47996949     iterations=     8 aa    -0.187956         2.17638        -1.97984    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81449816     iterations=    25 aa      2.14134        0.426537       -0.731225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55932788     iterations=     9 aa     -2.39623        0.468357        -1.07842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47996949     iterations=    14 aa      1.35434        0.757083        0.910128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16695116     iterations=    10 aa    -0.673114         1.25553        -1.62891    
guidesymopt> BEST orientation guidesym value     -20.81449816     for aa      2.141343365        0.4265366780       -0.7312251902     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1484267     RMS=    0.7644904729E-02
guidesymcheck> mean and sd:         0.4524647319        0.3425869471 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4682858558        0.4188538410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.2951221653        3.6166168345       -3.7170354726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19859 E=    -120.675627219228     steps=   98 RMS= 0.78061E-02 Markov E=    -121.148426707460     t=     1214.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19860 E=    -121.079764385685     steps=  122 RMS= 0.63218E-02 Markov E=    -121.148426707460     t=     1214.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19861 E=    -119.533974251884     steps=  138 RMS= 0.72470E-02 Markov E=    -121.148426707460     t=     1214.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19862 E=    -121.225364854923     steps=   85 RMS= 0.73332E-02 Markov E=    -121.148426707460     t=     1214.7
guidesymopt> initial guidesym value for identity orientation=    -20.21185390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56349628    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97643910     iterations=    13 aa     -1.03585         1.39674        -2.93061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48318590     iterations=    12 aa      1.53297         1.59066        -1.38192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56349628     iterations=    16 aa     0.362707       -0.971005       -0.723724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02210742     iterations=    10 aa    -0.209942       -0.162302         1.16896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06683520     iterations=     8 aa     0.439203         2.43579         1.85627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29218468     iterations=    14 aa      3.06427       -0.393035       -0.101405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54846681     iterations=    16 aa    -0.962742       -0.194232         1.64798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54846681     iterations=     7 aa      1.42793        -1.78537       -0.219080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30945031     iterations=     9 aa    -0.382607        -1.99170        0.557862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29218468     iterations=     8 aa    -0.934818E-01    0.574231E-02    -1.69478    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97643910     iterations=    19 aa    -0.823652       -0.671214       -0.196656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54846681     iterations=    13 aa    -0.304639        0.853597        -1.01087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16279492     iterations=     6 aa    -0.464345        -1.65591       -0.511927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48318590     iterations=    16 aa      1.27095       -0.517074         1.47393    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97643910     iterations=    18 aa      1.75758        -2.20434        -1.64119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43302574     iterations=     7 aa     -2.52093        0.701704E-01   -0.680774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96642211     iterations=    11 aa    -0.265980        -2.58743       -0.878770E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56349628     iterations=    13 aa      1.18087        0.393346         2.04030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40462462     iterations=     9 aa     -2.34811         1.15440        -1.20354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96642211     iterations=    11 aa      1.11948        -2.37969        0.298954    
guidesymopt> BEST orientation guidesym value     -20.97643910     for aa     -1.035853185         1.396735666        -2.930609974     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2253649     RMS=    0.7333248148E-02
guidesymcheck> mean and sd:         0.4567742082        0.4249754548 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.8694278039        1.8694278039       -3.6940376222
      39        1.9064734221        1.9064734221       -3.4610703770
guidesymcheck> suggest replacing atom       39 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19863 E=     -121.2317065012 steps=   79 RMS= 0.66047E-02                               t=     1214.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19864 E=     -120.6532270565 steps=   99 RMS= 0.63480E-02                               t=     1214.8
guidesymcheck> mean and sd:         0.4529359788        0.3799224913 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5938530561        2.9669758910       -3.4623701406
guidesymcheck> new minimum improves the energy from     -121.2253649     to     -121.2317065    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19865 E=    -120.804688207607     steps=   80 RMS= 0.67240E-02 Markov E=    -121.231706501238     t=     1214.8
guidesymopt> initial guidesym value for identity orientation=    -20.07161399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16036466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07378266     iterations=    14 aa    -0.268002         1.59745        -2.01124    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.16036466     iterations=     9 aa      2.01178         2.28115       -0.518916E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36213931     iterations=    12 aa     0.613340        0.750229       -0.919370E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98571377     iterations=     9 aa     0.549046E-01    -1.46069        0.817859    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57894910     iterations=    14 aa    -0.711419       -0.766997        0.311872E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48726469     iterations=    18 aa     -2.20741         1.90244        -1.09998    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59503791     iterations=    16 aa     0.141516        -1.20698       -0.369270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92387157     iterations=    10 aa    -0.388818       -0.709186         2.88144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13793216     iterations=    10 aa     -1.61336       -0.414543        0.342332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75542595     iterations=     7 aa     0.304707        0.378850        -2.83638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13729915     iterations=     8 aa     -1.63634       -0.435971        0.480311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25312610     iterations=     7 aa    -0.588855       -0.921803        -2.60688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79648709     iterations=     9 aa      1.51710       -0.578782       -0.125359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91089902     iterations=    14 aa      2.16429         1.05903        0.476450E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98571377     iterations=    11 aa     -1.32807       -0.686571        -1.04069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35685370     iterations=    12 aa     0.510835       -0.700151        0.143367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16036466     iterations=     9 aa     0.885980E-01   -0.973246E-01     2.26051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95885170     iterations=    15 aa     0.299398        -2.30380         1.80260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89968549     iterations=     9 aa     -1.73229         1.00462        -2.20496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48726469     iterations=    12 aa     0.852147       -0.477394        -2.51254    
guidesymopt> BEST orientation guidesym value     -20.59503791     for aa     0.1415164813        -1.206984528       -0.3692704680     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2317065     RMS=    0.6723975990E-02
guidesymcheck> mean and sd:         0.5129029839        0.5458016993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.4105479412        2.4105479412       -3.5445143412
guidesymcheck> mean and sd:         0.5580683493        0.6132477454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        3.1823184367        5.0617267778       -3.2396963176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19866 E=    -121.088945836800     steps=  123 RMS= 0.62494E-02 Markov E=    -121.231706501238     t=     1214.9
guidesymopt> initial guidesym value for identity orientation=    -20.03557042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78165293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65478596     iterations=     9 aa     0.924025E-01    -2.56716        0.729712    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78165293     iterations=    12 aa      2.31011       -0.333289        -1.09392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65478596     iterations=    13 aa    -0.353193        0.853316         2.28231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98808825     iterations=     8 aa      1.57061         2.26996       -0.455758E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17765211     iterations=    11 aa     -2.14340        0.879719       -0.139181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41464475     iterations=    11 aa     0.410644        -1.09418        -1.00529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65478596     iterations=    12 aa      1.47236        -2.39436         1.04041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65478596     iterations=    10 aa     0.301380        0.677433        0.755488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03212524     iterations=     6 aa     -1.20212       -0.561770         1.01695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65478596     iterations=    13 aa     0.481267        0.540658        0.165820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17765211     iterations=    10 aa     0.444029         1.08691         2.64500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65478596     iterations=     6 aa    -0.779707        -2.34233        0.441526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93207796     iterations=    12 aa     -1.64988        0.110281         1.54796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19217106     iterations=     7 aa      2.03609         2.00849        0.714186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17765211     iterations=    11 aa     0.614909       -0.610959       -0.995812    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78165293     iterations=    35 aa      1.18934        -1.03193         2.77379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12878789     iterations=    16 aa     0.403206E-01   -0.708843E-01     1.29461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50573639     iterations=    19 aa    -0.183347         2.07528       -0.679963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25614742     iterations=     9 aa     -2.46268        -1.07157         1.85233    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78165293     iterations=    21 aa     -1.19466        0.227429        -1.82241    
guidesymopt> BEST orientation guidesym value     -20.78165293     for aa      1.189338825        -1.031934356         2.773789769     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0889458     RMS=    0.6249444842E-02
guidesymcheck> mean and sd:         0.4390049515        0.3628194703 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4215566952        0.3275034138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4401628283        2.4124365855       -3.6223386245
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19867 E=    -120.052072042899     steps=  148 RMS= 0.68672E-02 Markov E=    -121.088945836800     t=     1215.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19868 E=    -121.159240970933     steps=  149 RMS= 0.67996E-02 Markov E=    -121.088945836800     t=     1215.1
guidesymopt> initial guidesym value for identity orientation=    -19.99297706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12643451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38424993     iterations=    10 aa    -0.477881        0.687775       -0.388057    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01476867     iterations=    13 aa      2.74018        0.741719       -0.412560    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38424993     iterations=     8 aa      2.10323        -1.00459        0.315865    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38424993     iterations=    10 aa     -1.77771        -2.18843        -1.24184    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38424993     iterations=     8 aa    -0.922350       -0.420396E-01     1.50386    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38424993     iterations=    13 aa     0.148979        0.957666        -1.80710    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72033747     iterations=    14 aa     -1.21320        0.264321        -1.82214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18699677     iterations=    21 aa     0.620080        -1.19148         1.75093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55019728     iterations=    18 aa     0.135305        -2.51237        0.862674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16629141     iterations=    15 aa    -0.566734         2.27687        0.684934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38187264     iterations=    10 aa      1.22471        0.570676         1.96971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38424993     iterations=    11 aa      1.57514        -1.69050       -0.645331E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55019728     iterations=    17 aa     -1.53717         2.59131        -1.27800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56206518     iterations=    20 aa     -1.56408         1.30192        0.325478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18699677     iterations=    10 aa    -0.518732        -1.02575        0.997293E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72033747     iterations=    13 aa    -0.396171        -1.00216        0.700364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15228334     iterations=     4 aa     -1.17201       -0.629909         1.07381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98034369     iterations=    10 aa     0.768339       -0.195899        0.297995E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08014192     iterations=    11 aa    -0.223101E-01     2.36770         1.85447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28454272     iterations=    11 aa      2.55290        0.959725        0.450197    
guidesymopt> BEST orientation guidesym value     -20.72033747     for aa     -1.213198993        0.2643207490        -1.822143628     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1592410     RMS=    0.6799621170E-02
guidesymcheck> mean and sd:         0.4572687329        0.4014017256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2541214567        2.2541214567       -3.6015191419
guidesymcheck> mean and sd:         0.4497361124        0.3518831865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6603578414        1.8289361390       -3.9082388018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19869 E=    -119.694766027322     steps=  101 RMS= 0.66397E-02 Markov E=    -121.159240970933     t=     1215.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19870 E=    -121.154091830852     steps=   67 RMS= 0.74111E-02 Markov E=    -121.159240970933     t=     1215.3
guidesymopt> initial guidesym value for identity orientation=    -19.90178015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74131210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45423999     iterations=     8 aa    -0.469062         2.01418       -0.487180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03453776     iterations=    11 aa      1.13326         2.83662       -0.208812E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74131210     iterations=    10 aa    -0.235918        -1.07453        0.991212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14825983     iterations=    12 aa     -1.06623       -0.912912E-01    -1.92627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30650827     iterations=    17 aa    -0.925377        -2.48939        -1.04183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45423999     iterations=    10 aa     -1.66328        -2.56966         1.76195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01891697     iterations=     6 aa     0.209546        -1.64355        0.194778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18374924     iterations=     9 aa      2.64325        0.541666        0.367497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36570361     iterations=    10 aa     -1.07617        -1.28591        -2.68950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70169415     iterations=    12 aa      1.33932        0.666178        -2.07174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30650827     iterations=    18 aa      1.67402        -1.63917       -0.396698E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01682306     iterations=    11 aa    -0.299237        -1.41164        0.571265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05335824     iterations=    17 aa     -1.63459       -0.105605       -0.170120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30650827     iterations=     7 aa     -1.20854        -2.43150        -1.10384    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74131210     iterations=     9 aa      1.92269        -1.95842        -1.58875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26257221     iterations=    12 aa     -1.43665       -0.890251        0.943561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18374924     iterations=    10 aa    -0.368492E-01    0.622130        -2.23775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10301174     iterations=    12 aa      1.15203         1.76978        -1.18917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07477260     iterations=     5 aa      1.36666         1.30705        0.901176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67876405     iterations=     8 aa    -0.936153       -0.377887        -2.74658    
guidesymopt> BEST orientation guidesym value     -20.74131210     for aa     -1.189019100        0.1227237529        -1.627671439     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1540918     RMS=    0.7411102806E-02
guidesymcheck> mean and sd:         0.4613638019        0.4084423388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1271183253        2.1271183253       -3.6145833186
guidesymcheck> mean and sd:         0.4526756599        0.3630629721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5911067286        1.7293000079       -3.9105491345
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19871 E=    -119.715302671643     steps=   67 RMS= 0.78569E-02 Markov E=    -121.154091830852     t=     1215.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19872 E=    -119.935634755693     steps=  118 RMS= 0.52239E-02 Markov E=    -121.154091830852     t=     1215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19873 E=    -119.245853244956     steps=  103 RMS= 0.73858E-02 Markov E=    -121.154091830852     t=     1215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19874 E=    -120.759554708547     steps=   53 RMS= 0.78294E-02 Markov E=    -121.154091830852     t=     1215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19875 E=    -120.770135194933     steps=   92 RMS= 0.72264E-02 Markov E=    -121.154091830852     t=     1215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19876 E=    -118.793324612368     steps=   98 RMS= 0.62137E-02 Markov E=    -121.154091830852     t=     1215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19877 E=    -120.462445791628     steps=   94 RMS= 0.74103E-02 Markov E=    -121.154091830852     t=     1215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19878 E=    -121.194593952533     steps=   62 RMS= 0.60213E-02 Markov E=    -121.154091830852     t=     1215.7
guidesymopt> initial guidesym value for identity orientation=    -19.97390885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23140180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91575029     iterations=    14 aa     0.632851         1.40629        0.460965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01879562     iterations=    14 aa      1.98418       -0.245308         1.28152    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45760962     iterations=     7 aa      1.30293       -0.873603       -0.850262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28224617     iterations=    24 aa     0.696968        -2.28088       -0.687937    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47355883     iterations=    14 aa     0.112227        -2.46012        0.894943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15365372     iterations=    23 aa     0.695634        -1.29199         1.45055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28224617     iterations=    11 aa      1.40972         2.56498         1.33578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45760962     iterations=    12 aa      1.48035       -0.308178       -0.238062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10069134     iterations=    11 aa     -1.33244        -2.08349         1.50120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03719231     iterations=    12 aa     0.915933E-01   -0.519481E-01     2.27241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43863523     iterations=    14 aa     -1.15407        0.304984E-01    -1.51721    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47355883     iterations=    18 aa     -2.39659        0.591473E-01   -0.739857    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04649816     iterations=     9 aa      1.79479         1.89482       -0.471527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45760962     iterations=     8 aa      1.44373        0.551052        0.673684    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.47355883     iterations=    10 aa      1.92959        -2.12992         1.32468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.47355883     iterations=    18 aa     0.861357       -0.983616        -2.83539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11504465     iterations=    11 aa     0.289091        -2.30282        -1.59118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02245340     iterations=     8 aa      1.27423        -1.16299         1.06067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03719231     iterations=    13 aa     -2.73061         1.47909        0.119528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28224617     iterations=    14 aa    -0.676116        0.531743       -0.136861    
guidesymopt> BEST orientation guidesym value     -20.47355883     for aa     0.1122271509        -2.460122094        0.8949426787     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1945940     RMS=    0.6021281936E-02
guidesymcheck> mean and sd:         0.4891645116        0.3515153292 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5772188322        1.5772188322       -3.0096127615
guidesymcheck> mean and sd:         0.4921853645        0.3755053761 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0861251051        2.9455083296       -3.5438381574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19879 E=    -121.127346944321     steps=   70 RMS= 0.59184E-02 Markov E=    -121.194593952533     t=     1215.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19880 E=    -120.601418919433     steps=  102 RMS= 0.69459E-02 Markov E=    -121.194593952533     t=     1215.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19881 E=    -120.273035490861     steps=  108 RMS= 0.77514E-02 Markov E=    -121.194593952533     t=     1215.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19882 E=    -121.194714738467     steps=   73 RMS= 0.77639E-02 Markov E=    -121.194593952533     t=     1216.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19883 E=    -120.217555255904     steps=   76 RMS= 0.71611E-02 Markov E=    -121.194714738467     t=     1216.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19884 E=    -120.310792996940     steps=  145 RMS= 0.65139E-02 Markov E=    -121.194714738467     t=     1216.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19885 E=    -120.741633199393     steps=  105 RMS= 0.60006E-02 Markov E=    -121.194714738467     t=     1216.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19886 E=    -120.115235107123     steps=  199 RMS= 0.57437E-02 Markov E=    -121.194714738467     t=     1216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19887 E=    -120.612592350834     steps=   96 RMS= 0.77316E-02 Markov E=    -121.194714738467     t=     1216.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19888 E=    -121.193554406781     steps=   64 RMS= 0.73064E-02 Markov E=    -121.194714738467     t=     1216.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19889 E=    -120.660183164036     steps=  123 RMS= 0.51519E-02 Markov E=    -121.193554406781     t=     1216.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19890 E=    -121.643421216124     steps=  160 RMS= 0.53980E-02 Markov E=    -121.193554406781     t=     1216.5
guidesymopt> initial guidesym value for identity orientation=    -20.52886853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54234801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09931802     iterations=     8 aa     0.470215         1.83108        -2.55752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08150288     iterations=    13 aa      1.64132        0.855940        -1.05671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97654930     iterations=     9 aa     -1.92048         1.31198         1.57230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05204471     iterations=     7 aa     -1.14390         1.02772        0.579669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97654930     iterations=    13 aa      1.76605       -0.507842         2.60192    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54325033     iterations=     8 aa      2.01003       -0.622058        0.895613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23380015     iterations=    15 aa     -1.42953         2.11195         1.46284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30432920     iterations=     9 aa    -0.777226E-01    0.377850         2.30120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14816399     iterations=     7 aa    -0.546577        0.639854        -1.90533    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57220540     iterations=    10 aa     0.300948        -2.17464       -0.735185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17606532     iterations=     8 aa     0.276656         1.39300       -0.645071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72051533     iterations=     7 aa      1.24054        -1.60247         1.84321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02869917     iterations=    17 aa     -1.77547       -0.609820        0.248808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27712048     iterations=    12 aa    -0.761939         1.97133       -0.510176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03344267     iterations=    17 aa      1.36531        0.799550        0.811770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33715975     iterations=     9 aa    -0.655104         2.38655       -0.405250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27712048     iterations=    11 aa      1.88161         1.93006        -1.59537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02869917     iterations=     8 aa     0.828570         1.12129         1.33378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09931802     iterations=     5 aa     0.259331         1.77370        -2.41758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17606532     iterations=    12 aa      1.01798         1.18759        -1.47099    
guidesymopt> BEST orientation guidesym value     -20.57220540     for aa     0.3009479495        -2.174638308       -0.7351851860     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6434212     RMS=    0.5397988869E-02
guidesymcheck> mean and sd:         0.5330182091        0.4176079986 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5297588280        0.4003857969 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.7656996834        2.9707611385       -3.7360188242
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19891 E=    -119.897693855080     steps=  136 RMS= 0.67115E-02 Markov E=    -121.643421216124     t=     1216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19892 E=    -121.643686425842     steps=   66 RMS= 0.45157E-02 Markov E=    -121.643421216124     t=     1216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19893 E=    -121.643580426373     steps=   93 RMS= 0.44381E-02 Markov E=    -121.643686425842     t=     1216.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19894 E=    -120.646958934391     steps=   89 RMS= 0.74901E-02 Markov E=    -121.643580426373     t=     1216.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19895 E=    -121.643666501661     steps=   71 RMS= 0.54210E-02 Markov E=    -121.643580426373     t=     1216.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19896 E=    -120.218743838229     steps=  125 RMS= 0.78502E-02 Markov E=    -121.643666501661     t=     1216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19897 E=    -120.506643958541     steps=   77 RMS= 0.71878E-02 Markov E=    -121.643666501661     t=     1216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19898 E=    -120.963327333821     steps=   87 RMS= 0.72222E-02 Markov E=    -121.643666501661     t=     1217.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19899 E=    -121.643607861011     steps=   61 RMS= 0.53146E-02 Markov E=    -121.643666501661     t=     1217.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19900 E=    -121.313929717576     steps=   84 RMS= 0.56055E-02 Markov E=    -121.643607861011     t=     1217.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19901 E=    -118.820136280690     steps=  104 RMS= 0.54654E-02 Markov E=    -121.643607861011     t=     1217.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19902 E=    -120.443199342999     steps=   66 RMS= 0.61395E-02 Markov E=    -121.643607861011     t=     1217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19903 E=    -121.359696371782     steps=  149 RMS= 0.68576E-02 Markov E=    -121.643607861011     t=     1217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19904 E=    -121.643388955847     steps=   50 RMS= 0.59037E-02 Markov E=    -121.643607861011     t=     1217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19905 E=    -120.742417244535     steps=   68 RMS= 0.59097E-02 Markov E=    -121.643388955847     t=     1217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19906 E=    -121.643223895421     steps=   51 RMS= 0.57591E-02 Markov E=    -121.643388955847     t=     1217.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19907 E=    -121.642768755657     steps=   69 RMS= 0.68241E-02 Markov E=    -121.643223895421     t=     1217.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19908 E=    -120.838891063021     steps=   81 RMS= 0.58278E-02 Markov E=    -121.642768755657     t=     1217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19909 E=    -119.134613568271     steps=  136 RMS= 0.51276E-02 Markov E=    -121.642768755657     t=     1217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19910 E=    -119.935642269714     steps=   80 RMS= 0.77539E-02 Markov E=    -121.642768755657     t=     1217.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19911 E=    -121.354348092291     steps=  132 RMS= 0.58399E-02 Markov E=    -121.642768755657     t=     1217.7
guidesymopt> initial guidesym value for identity orientation=    -20.60455889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74639936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26689486     iterations=    10 aa     -2.34158         1.66571        0.251404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01873735     iterations=    15 aa    -0.623857         3.13545        -1.56901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64635978     iterations=    10 aa     -1.50321        0.448739       -0.219075    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08105025     iterations=     7 aa     -1.08476        0.511336        -2.12440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58820263     iterations=     9 aa    -0.433876       -0.487985        0.171658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84894699     iterations=    21 aa     0.959815       -0.578558        0.281054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84894699     iterations=    11 aa      1.16173       -0.157949         1.00452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68193931     iterations=     5 aa      1.45350         1.58241       -0.365416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88344470     iterations=    16 aa    -0.526629        0.858276       -0.381357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64610541     iterations=     8 aa    -0.394561        -1.83918        -1.89108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01873735     iterations=     7 aa      1.08846       -0.538814        -1.99195    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58141498     iterations=     9 aa      1.75777        0.581731        0.144034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82325809     iterations=    11 aa      1.16443         1.50809       -0.520629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90298619     iterations=     7 aa    -0.117920        -2.52667       -0.950938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90298619     iterations=     9 aa      2.35162       -0.224095        0.519857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46825643     iterations=    11 aa      1.05549        0.896082        0.295725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88344470     iterations=    18 aa     0.772445E-02    -2.27406       -0.851916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01873735     iterations=    18 aa     -2.24325        0.249997E-01   -0.747575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58820263     iterations=    12 aa    -0.524749       -0.389605       -0.224398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64610541     iterations=     8 aa      1.24420       -0.858063       -0.102466    
guidesymopt> BEST orientation guidesym value     -21.08105025     for aa     -1.084763891        0.5113362202        -2.124402650     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3543481     RMS=    0.5839944385E-02
guidesymcheck> mean and sd:         0.4135847293        0.2693742630 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4293743440        0.3315670683 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      41        1.4551733579        2.3041059924       -3.1929605982
      59        1.4910591186        1.6538586887       -3.2711206377
      39        1.5454086706        2.3505408777       -3.7006301000
guidesymcheck> suggest replacing atom       39 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19912 E=     -120.1644039983 steps=   55 RMS= 0.74488E-02                               t=     1217.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      19913 E=     -119.7274953890 steps=   97 RMS= 0.63703E-02                               t=     1217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19914 E=    -120.342518721341     steps=  104 RMS= 0.64921E-02 Markov E=    -121.354348092291     t=     1217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19915 E=    -119.034501777712     steps=   72 RMS= 0.69045E-02 Markov E=    -121.354348092291     t=     1217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19916 E=    -120.426280747557     steps=   66 RMS= 0.62348E-02 Markov E=    -121.354348092291     t=     1217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19917 E=    -119.410519067656     steps=  139 RMS= 0.78844E-02 Markov E=    -121.354348092291     t=     1218.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19918 E=    -121.354675236330     steps=   78 RMS= 0.51646E-02 Markov E=    -121.354348092291     t=     1218.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19919 E=    -119.921901660493     steps=   69 RMS= 0.74613E-02 Markov E=    -121.354675236330     t=     1218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19920 E=    -120.897199364543     steps=   69 RMS= 0.47572E-02 Markov E=    -121.354675236330     t=     1218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19921 E=    -119.445695278080     steps=  140 RMS= 0.49751E-02 Markov E=    -121.354675236330     t=     1218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19922 E=    -121.354373139485     steps=   51 RMS= 0.61682E-02 Markov E=    -121.354675236330     t=     1218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19923 E=    -120.033876121812     steps=   99 RMS= 0.61863E-02 Markov E=    -121.354373139485     t=     1218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19924 E=    -120.968656888231     steps=   68 RMS= 0.70624E-02 Markov E=    -121.354373139485     t=     1218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19925 E=    -121.354816711953     steps=   53 RMS= 0.47364E-02 Markov E=    -121.354373139485     t=     1218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19926 E=    -121.354008636194     steps=   60 RMS= 0.72053E-02 Markov E=    -121.354816711953     t=     1218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19927 E=    -120.582967650686     steps=   54 RMS= 0.76229E-02 Markov E=    -121.354008636194     t=     1218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19928 E=    -119.198856346034     steps=   77 RMS= 0.77007E-02 Markov E=    -121.354008636194     t=     1218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19929 E=    -121.061841808520     steps=   83 RMS= 0.76918E-02 Markov E=    -121.354008636194     t=     1218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19930 E=    -121.029127390411     steps=   72 RMS= 0.79277E-02 Markov E=    -121.354008636194     t=     1218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19931 E=    -120.411316867909     steps=   76 RMS= 0.75407E-02 Markov E=    -121.354008636194     t=     1218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19932 E=    -120.243696780697     steps=   58 RMS= 0.75546E-02 Markov E=    -121.354008636194     t=     1218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19933 E=    -121.316039544373     steps=   76 RMS= 0.60621E-02 Markov E=    -121.354008636194     t=     1218.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19934 E=    -121.350758746331     steps=  138 RMS= 0.73694E-02 Markov E=    -121.354008636194     t=     1218.8
guidesymopt> initial guidesym value for identity orientation=    -20.60441678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04639824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59495442     iterations=     8 aa      2.34255        -1.14025        0.364298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84917109     iterations=     8 aa      1.14711       -0.259292        0.828491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67538281     iterations=    17 aa     -1.54214        0.312563       -0.502536E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84917109     iterations=    15 aa     0.494644         2.24587        -1.30894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47065447     iterations=    16 aa      1.56463       -0.884249         1.51602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74449153     iterations=    10 aa     0.673395E-01   -0.106284        -3.00245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84917109     iterations=    20 aa     -1.45842         1.37592       -0.856160E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82884771     iterations=    13 aa     0.865892        0.185455       -0.960680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74449153     iterations=     9 aa     0.699605E-01   -0.100940        -2.91993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58623482     iterations=     7 aa    -0.360401         1.73529        -1.23749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67538281     iterations=    17 aa     -1.45272        0.637055       -0.384298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58623482     iterations=     8 aa     -1.66180        0.125174        0.720397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17287990     iterations=    11 aa     0.241530        -2.63586        0.147728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82884771     iterations=    16 aa     -2.30947       -0.455290       -0.536990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67538281     iterations=     6 aa     0.201613        -1.97610        -1.91934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95085035     iterations=    22 aa      1.93724        -2.08902         1.55017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98592023     iterations=     9 aa    -0.144595        -1.03511         1.28668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33536877     iterations=    12 aa    -0.924491E-01     1.83217         1.93205    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95085035     iterations=    11 aa     -2.13139       -0.466073       -0.493540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95085035     iterations=     9 aa     -1.91302       -0.974266       -0.199239    
guidesymopt> BEST orientation guidesym value     -21.04639824     for aa    -0.7938978255        0.4889685382        0.3562686451     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3507587     RMS=    0.7369399019E-02
guidesymcheck> mean and sd:         0.4543236742        0.2862817069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518458174        0.2985393228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5283460199        2.0491109267       -3.1818099369
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19935 E=    -120.179882045933     steps=   99 RMS= 0.75267E-02 Markov E=    -121.350758746331     t=     1218.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19936 E=    -119.174637334479     steps=   93 RMS= 0.75225E-02 Markov E=    -121.350758746331     t=     1218.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19937 E=    -120.497873323503     steps=  127 RMS= 0.67492E-02 Markov E=    -121.350758746331     t=     1219.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19938 E=    -120.210450142700     steps=   70 RMS= 0.66331E-02 Markov E=    -121.350758746331     t=     1219.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19939 E=    -121.352005038187     steps=   62 RMS= 0.77264E-02 Markov E=    -121.350758746331     t=     1219.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19940 E=    -119.674813888476     steps=  150 RMS= 0.70686E-02 Markov E=    -121.352005038187     t=     1219.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19941 E=    -119.683552320627     steps=  118 RMS= 0.76051E-02 Markov E=    -121.352005038187     t=     1219.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19942 E=    -120.784991755246     steps=   99 RMS= 0.59757E-02 Markov E=    -121.352005038187     t=     1219.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19943 E=    -119.992059347994     steps=   86 RMS= 0.61184E-02 Markov E=    -121.352005038187     t=     1219.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19944 E=    -121.057609130064     steps=   78 RMS= 0.67981E-02 Markov E=    -121.352005038187     t=     1219.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19945 E=    -119.028217292999     steps=  195 RMS= 0.75242E-02 Markov E=    -121.352005038187     t=     1219.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19946 E=    -120.638082025862     steps=  179 RMS= 0.67612E-02 Markov E=    -121.352005038187     t=     1219.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19947 E=    -119.844598621020     steps=   77 RMS= 0.67370E-02 Markov E=    -121.352005038187     t=     1219.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19948 E=    -121.351096315532     steps=  116 RMS= 0.71817E-02 Markov E=    -121.352005038187     t=     1219.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19949 E=    -119.292053381440     steps=   58 RMS= 0.63357E-02 Markov E=    -121.351096315532     t=     1219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19950 E=    -118.993470580848     steps=  118 RMS= 0.51211E-02 Markov E=    -121.351096315532     t=     1219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19951 E=    -119.055229322318     steps=   84 RMS= 0.64546E-02 Markov E=    -121.351096315532     t=     1219.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19952 E=    -120.431852510894     steps=   84 RMS= 0.55204E-02 Markov E=    -121.351096315532     t=     1219.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19953 E=    -120.690190707366     steps=   83 RMS= 0.76356E-02 Markov E=    -121.351096315532     t=     1220.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19954 E=    -120.760423041099     steps=   79 RMS= 0.79034E-02 Markov E=    -121.351096315532     t=     1220.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19955 E=    -121.022772973255     steps=   79 RMS= 0.71590E-02 Markov E=    -121.351096315532     t=     1220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19956 E=    -121.357286725558     steps=   89 RMS= 0.71193E-02 Markov E=    -121.351096315532     t=     1220.1
guidesymopt> initial guidesym value for identity orientation=    -20.47730968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02110331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91359652     iterations=    10 aa     0.997207       -0.561131        0.361592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91359652     iterations=    15 aa      1.27260        0.314250         1.67825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91359652     iterations=     9 aa    -0.842936E-01     2.16153        -1.00670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08205648     iterations=    11 aa     0.333435         1.10036        -1.97366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02110331     iterations=    11 aa    -0.854125        -2.02318        0.597717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64248130     iterations=    11 aa    -0.863795E-01     1.50836       -0.192225    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08205648     iterations=    14 aa      2.33574        0.327681E-01    0.858558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91359652     iterations=    21 aa     -2.16111       -0.371272         1.08512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91359652     iterations=    14 aa     -1.10673         1.69229       -0.351787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62249248     iterations=     8 aa    -0.731899        -2.09753       -0.656740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50584703     iterations=    15 aa     -2.30917         2.08141       -0.140685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63672967     iterations=     9 aa    -0.779650       -0.667460       -0.793733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60458421     iterations=     9 aa    -0.432064         1.67291        -1.09554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91240926     iterations=    12 aa     0.869166        0.263521       -0.826011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31215159     iterations=     7 aa     0.809815       -0.147184        -3.04495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30743745     iterations=     8 aa     0.481845       -0.916273E-01     2.54052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59810752     iterations=    11 aa     0.697555         1.07617         2.73708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96637861     iterations=    10 aa      2.29266        -1.05125        -1.23605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63672967     iterations=     8 aa      2.05692        0.942726       -0.804858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82445856     iterations=    13 aa     -1.60691       -0.871610E-01    -2.07894    
guidesymopt> BEST orientation guidesym value     -21.08205648     for aa     0.3334351447         1.100358504        -1.973656993     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3572867     RMS=    0.7119272519E-02
guidesymcheck> mean and sd:         0.4416506648        0.2944296387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4525801500        1.4525801500       -3.9284772469
guidesymcheck> mean and sd:         0.4446378032        0.3144551167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4206958045        1.7683660928       -3.7030811467
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19957 E=    -119.726755762459     steps=  249 RMS= 0.78693E-02 Markov E=    -121.357286725558     t=     1220.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19958 E=    -119.675521374174     steps=  129 RMS= 0.61469E-02 Markov E=    -121.357286725558     t=     1220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19959 E=    -118.583755837634     steps=  103 RMS= 0.53485E-02 Markov E=    -121.357286725558     t=     1220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19960 E=    -120.125781657366     steps=   68 RMS= 0.72473E-02 Markov E=    -121.357286725558     t=     1220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19961 E=    -120.198698424144     steps=  110 RMS= 0.74142E-02 Markov E=    -121.357286725558     t=     1220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19962 E=    -120.262510687815     steps=   81 RMS= 0.62831E-02 Markov E=    -121.357286725558     t=     1220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19963 E=    -120.220931503544     steps=   99 RMS= 0.54993E-02 Markov E=    -121.357286725558     t=     1220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19964 E=    -121.350008916006     steps=   58 RMS= 0.79290E-02 Markov E=    -121.357286725558     t=     1220.7
guidesymopt> initial guidesym value for identity orientation=    -20.48663565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03079214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95757209     iterations=    10 aa     0.971600         1.97617        0.376335    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03079214     iterations=    15 aa     0.336081E-01     1.14071         1.60584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91747680     iterations=    12 aa     -2.19298       -0.710343       -0.449609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89299295     iterations=    18 aa     -1.61026         1.19995        0.103243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56607705     iterations=     8 aa     0.468797         1.90453        -1.77596    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11109884     iterations=    12 aa      2.25000       -0.355482        0.688903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84134907     iterations=     7 aa     0.804216E-01    -2.26411        0.687032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84134907     iterations=    12 aa     -1.56728        -1.52737       -0.244299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68450767     iterations=    16 aa     0.813578        -1.44999        0.509626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51246794     iterations=    15 aa     -1.07624        -1.46011         1.44514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95757209     iterations=    11 aa     0.664101         2.12996        0.546845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03079214     iterations=    18 aa     -2.19821        0.990306        -1.17011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59993665     iterations=     9 aa     0.793342       -0.354301        0.198875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95757209     iterations=    10 aa    -0.992094         1.14495        -2.88751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51246794     iterations=     9 aa     -1.28043         1.13174        -1.06956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42317764     iterations=     7 aa    -0.761785         2.47058         1.94028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44271952     iterations=    13 aa     0.180006       -0.457372        -2.98652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43063639     iterations=    16 aa    -0.855469        -1.16603         2.03210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49609266     iterations=     9 aa      3.17955       -0.573009        0.107163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51246794     iterations=     7 aa    -0.613136         1.87108        -1.80425    
guidesymopt> BEST orientation guidesym value     -21.11109884     for aa      2.249997311       -0.3554815925        0.6889030624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3500089     RMS=    0.7928966328E-02
guidesymcheck> mean and sd:         0.4441499284        0.3211219146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4347445804        1.4347445804       -3.6979812024
guidesymcheck> mean and sd:         0.4376166255        0.2980510913 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5147020157        2.4621135555       -3.9244361791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19965 E=    -119.998958630112     steps=   68 RMS= 0.71298E-02 Markov E=    -121.350008916006     t=     1220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19966 E=    -120.380968185405     steps=  120 RMS= 0.76932E-02 Markov E=    -121.350008916006     t=     1220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19967 E=    -120.365528184173     steps=  133 RMS= 0.57584E-02 Markov E=    -121.350008916006     t=     1220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19968 E=    -119.418636885329     steps=  120 RMS= 0.63177E-02 Markov E=    -121.350008916006     t=     1221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19969 E=    -121.351287457948     steps=   87 RMS= 0.76676E-02 Markov E=    -121.350008916006     t=     1221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19970 E=    -119.260725494895     steps=   69 RMS= 0.73494E-02 Markov E=    -121.351287457948     t=     1221.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19971 E=    -121.354190954276     steps=   93 RMS= 0.69009E-02 Markov E=    -121.351287457948     t=     1221.1
guidesymopt> initial guidesym value for identity orientation=    -20.44831775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98324151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98324151     iterations=     9 aa      1.09723       -0.583325        -2.04755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59663717     iterations=     7 aa     -2.28786        0.304442        0.412879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87621530     iterations=    14 aa    -0.459175         2.05182       -0.779779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87621530     iterations=    15 aa     -1.86975        -1.77597         1.62986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84391226     iterations=    12 aa     0.871673         1.67131       -0.294871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31946847     iterations=    10 aa     -2.85658        0.800925        0.520065    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98324151     iterations=    11 aa    -0.495562        -2.19011        0.794040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87621530     iterations=    11 aa     0.328371        -1.14065        -1.00085    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87621530     iterations=     8 aa     0.157509        -1.21287        -1.26485    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09970089     iterations=    11 aa     0.549762        -2.18373       -0.596474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52736648     iterations=     8 aa     -1.60308       -0.308488E-02    0.556636E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59663717     iterations=     9 aa     -1.79630         1.39986       -0.140547    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09970089     iterations=    17 aa     -1.03466       -0.975283         2.74569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94972903     iterations=     8 aa      1.13504        -1.00983         2.89294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31446043     iterations=     9 aa     -1.51705        -2.16721       -0.300220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39992782     iterations=     7 aa      1.08048        -2.01769        -1.65654    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09970089     iterations=    12 aa      2.27382         1.20752         1.27492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65912584     iterations=    10 aa     -1.90443        -1.55703        -1.20523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69260187     iterations=    16 aa      1.77722        0.782120        -2.01525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84391226     iterations=    10 aa    -0.386188        -1.20729       -0.749227E-01
guidesymopt> BEST orientation guidesym value     -21.09970089     for aa      2.273822775         1.207523928         1.274918361     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3541910     RMS=    0.6900874461E-02
guidesymcheck> mean and sd:         0.4391627944        0.3169747572 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4429463850        0.3072492391 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5423782236        2.5477183459       -3.9268717915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19972 E=    -120.510073904959     steps=   89 RMS= 0.68672E-02 Markov E=    -121.354190954276     t=     1221.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19973 E=    -118.103139176934     steps=   83 RMS= 0.74776E-02 Markov E=    -121.354190954276     t=     1221.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19974 E=    -121.021866555129     steps=   59 RMS= 0.71385E-02 Markov E=    -121.354190954276     t=     1221.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19975 E=    -119.754530522814     steps=  120 RMS= 0.60578E-02 Markov E=    -121.354190954276     t=     1221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19976 E=    -120.111098729966     steps=  239 RMS= 0.63287E-02 Markov E=    -121.354190954276     t=     1221.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19977 E=    -121.352371400034     steps=   54 RMS= 0.65036E-02 Markov E=    -121.354190954276     t=     1221.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19978 E=    -121.004886245651     steps=  171 RMS= 0.63059E-02 Markov E=    -121.352371400034     t=     1221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19979 E=    -121.068014721469     steps=   79 RMS= 0.79890E-02 Markov E=    -121.352371400034     t=     1221.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19980 E=    -120.486785443684     steps=   88 RMS= 0.65248E-02 Markov E=    -121.352371400034     t=     1221.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19981 E=    -121.247328600884     steps=   69 RMS= 0.63582E-02 Markov E=    -121.352371400034     t=     1221.8
guidesymopt> initial guidesym value for identity orientation=    -20.45762538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94661816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55697751     iterations=     9 aa    -0.523613E-01     2.53536        0.478696    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07202290     iterations=    14 aa      1.11775        -1.89118       -0.276035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72216860     iterations=     9 aa      1.23768       -0.682375E-01     1.23181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72216860     iterations=    14 aa    -0.376706        -1.33202        -1.89523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94661816     iterations=    17 aa     0.886670        0.505539       -0.256708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42110324     iterations=     9 aa    -0.585404        -1.16088        -1.67900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79208129     iterations=    21 aa      1.85372        -1.84282         1.35170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55651822     iterations=    10 aa     -1.48154         1.77043       -0.393720    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94661816     iterations=    17 aa    -0.906281         1.21441         2.71641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51055596     iterations=    10 aa     0.601087         1.89837        -1.81693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72216860     iterations=    20 aa     0.128856         2.17140        -1.08225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42110324     iterations=    23 aa     0.403469         2.08380       -0.844681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94661816     iterations=     8 aa    -0.320607        -2.23959        0.878131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72216860     iterations=    11 aa    -0.539383         1.99080       -0.700244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49081362     iterations=    14 aa      2.72300       -0.895611E-01   -0.201592E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87951272     iterations=     6 aa    -0.554120       -0.776149        0.432306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51055596     iterations=    10 aa     -1.68691        0.604567E-01    0.911325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59611243     iterations=    10 aa     0.101113        -2.17997       -0.277151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72216860     iterations=    14 aa      1.25190       -0.132020E-01     1.30870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25843810     iterations=    10 aa    -0.629518        -1.19135         1.03991    
guidesymopt> BEST orientation guidesym value     -21.07202290     for aa      1.117753669        -1.891181576       -0.2760351357     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2473286     RMS=    0.6358221985E-02
guidesymcheck> mean and sd:         0.4451242965        0.3381301244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6650719770        1.6650719770       -3.7847898237
guidesymcheck> mean and sd:         0.4412779322        0.3197675335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5663646081        2.5452533209       -3.8187353291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19982 E=    -120.000139096740     steps=   96 RMS= 0.76470E-02 Markov E=    -121.247328600884     t=     1221.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19983 E=    -120.399960877277     steps=  140 RMS= 0.60994E-02 Markov E=    -121.247328600884     t=     1222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19984 E=    -120.340196465255     steps=   67 RMS= 0.53699E-02 Markov E=    -121.247328600884     t=     1222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19985 E=    -120.411177494268     steps=  130 RMS= 0.63778E-02 Markov E=    -121.247328600884     t=     1222.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19986 E=    -120.739283570470     steps=   56 RMS= 0.55801E-02 Markov E=    -121.247328600884     t=     1222.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19987 E=    -120.486389986258     steps=  110 RMS= 0.61392E-02 Markov E=    -121.247328600884     t=     1222.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19988 E=    -120.249203511018     steps=   83 RMS= 0.72013E-02 Markov E=    -121.247328600884     t=     1222.2
guidesymopt> initial guidesym value for identity orientation=    -20.25195958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25278454    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62266092     iterations=    12 aa      1.46628        -2.31654         1.18155    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77678498     iterations=    16 aa     -1.11300       -0.345603         1.83162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38095893     iterations=     9 aa     -1.61517         1.62392       -0.536253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08564977     iterations=    11 aa      2.29611       -0.479053       -0.505765    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77678498     iterations=     9 aa     0.294693         1.16809        -1.99682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71774213     iterations=    11 aa     0.743111        -1.11727         2.29147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10511311     iterations=    11 aa      1.76191        0.708272         1.39570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77050184     iterations=    13 aa      1.13768       -0.148766        -1.95453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15014251     iterations=     6 aa     -1.15840         1.57992        0.429309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36558988     iterations=    15 aa      1.01305         2.51137         1.80369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77050184     iterations=     7 aa     -2.35990       -0.165029       -0.936045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02403670     iterations=     9 aa     -1.10444         1.03976        -1.58266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44413964     iterations=    14 aa    -0.282190         2.46498       -0.568077    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77678498     iterations=    26 aa    -0.822700        -2.35561        -1.25266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15715308     iterations=    10 aa    -0.700535         2.73124        0.122619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71774213     iterations=    10 aa      2.33067       -0.276133        -1.10041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13419539     iterations=     8 aa     -2.00440        -2.03296        0.256653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71774213     iterations=    13 aa    -0.943607       -0.465394       -0.742715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77050184     iterations=    36 aa     0.613010        0.730294       -0.131503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36358864     iterations=     6 aa     -1.90378         1.15189         1.67700    
guidesymopt> BEST orientation guidesym value     -20.77678498     for aa     0.2946926201         1.168094361        -1.996815090     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2492035     RMS=    0.7201336299E-02
guidesymcheck> mean and sd:         0.4476352443        0.3368190963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6368661930        1.6368661930       -2.8533741850
guidesymcheck> mean and sd:         0.4526696180        0.3297080446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4728870871        1.6793305678       -3.3956716665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19989 E=    -119.567897740114     steps=  145 RMS= 0.70982E-02 Markov E=    -120.249203511018     t=     1222.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19990 E=    -120.796026878056     steps=  135 RMS= 0.68465E-02 Markov E=    -120.249203511018     t=     1222.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.35711048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37251938    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44281650     iterations=    10 aa     -1.44181        -1.82302       -0.889837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44281650     iterations=     9 aa     -1.04559        0.461933         1.83747    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05079278     iterations=    10 aa     -1.39700        -2.20660        -1.33864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57432034     iterations=    13 aa     -2.18220        0.561972        0.457326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93597910     iterations=    16 aa    -0.471015       -0.824692        0.490464    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05079278     iterations=    15 aa      2.13324       -0.646840        0.555349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49856099     iterations=    10 aa     -1.68432         1.12039        0.246666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48627904     iterations=    13 aa    -0.236387        0.426787        -2.11369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49180338     iterations=     9 aa    -0.422234         2.28361        -2.28022    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05079278     iterations=    11 aa     -1.09441       -0.765069         2.50250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90239186     iterations=    14 aa    -0.312101         1.09298         1.57365    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05079278     iterations=    18 aa     -1.90505        -1.99634        -1.45006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48413663     iterations=     8 aa     -1.67162        -2.41298       -0.572278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50087125     iterations=    14 aa    -0.984576        -2.59381         1.32285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21004739     iterations=     7 aa      1.63306        0.348367         2.25057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90239186     iterations=    16 aa     -2.15715       -0.624846       -0.796007    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63578168     iterations=     7 aa     -2.37441        0.299133E-01    0.556538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49180338     iterations=    20 aa      1.55214        0.166146       -0.247411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50844676     iterations=    12 aa      2.41353       -0.586854        -1.87712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29393713     iterations=     8 aa      1.60163        0.573454        -1.55946    
guidesymopt> BEST orientation guidesym value     -21.05079278     for aa     -1.094411215       -0.7650689578         2.502503489     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7960269     RMS=    0.6846497001E-02
guidesymcheck> mean and sd:         0.4432444547        0.3153094383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5583858451        1.5583858451       -3.6683542254
guidesymcheck> mean and sd:         0.4513504550        0.3505587200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6889164105        2.3360806726       -3.2288771937
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19991 E=    -120.010658823917     steps=  131 RMS= 0.78401E-02 Markov E=    -120.796026878056     t=     1222.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19992 E=    -121.230959298179     steps=  105 RMS= 0.77384E-02 Markov E=    -120.796026878056     t=     1222.6
guidesymopt> initial guidesym value for identity orientation=    -20.04010476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33219613    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33219613     iterations=    12 aa     -1.03487        0.218635         1.15866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53954519     iterations=    11 aa     -1.62859        0.628707       -0.921298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60268883     iterations=     7 aa     0.597056         1.77503       -0.109860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80811374     iterations=    10 aa      2.22147        0.501740       -0.396257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63494264     iterations=     9 aa     -2.08987         1.05176        0.968476E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63494264     iterations=    13 aa     -2.33174        0.420974        0.378483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85212152     iterations=    13 aa     0.218262         1.14633        0.989669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63494264     iterations=    16 aa     -2.27993        0.600489        0.302201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30250465     iterations=     8 aa      1.79778        -2.09287       -0.372114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83534406     iterations=    10 aa     0.923302        0.558710       -0.750498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80811374     iterations=    12 aa    -0.322384         2.50758         1.08414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30281992     iterations=     7 aa     0.421620E-02    0.178936        -1.12033    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33219613     iterations=    11 aa    -0.963835        0.362530        0.884060    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33219613     iterations=    18 aa      1.56628        -1.47366        0.102907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60256488     iterations=    11 aa     -1.67740         2.44580         1.11575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60268883     iterations=    15 aa     0.575708E-01    -1.28486        0.498289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32365172     iterations=     8 aa     -2.39251        0.648017       -0.202162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83534406     iterations=    21 aa     -2.37122        0.674549        -1.35013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36657264     iterations=    10 aa      1.11236       -0.770411         2.40095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80811374     iterations=    10 aa     0.506739        -1.13152         2.54562    
guidesymopt> BEST orientation guidesym value     -21.33219613     for aa    -0.9638354234        0.3625301128        0.8840595973     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2309593     RMS=    0.7738391727E-02
guidesymcheck> mean and sd:         0.3856450409        0.3238035230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4902840416        1.4902840416       -2.4826717570
guidesymcheck> mean and sd:         0.3782409355        0.3191203281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5703913477        2.8573301100       -3.8457044348
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19993 E=    -121.173908781903     steps=   82 RMS= 0.74493E-02 Markov E=    -121.230959298179     t=     1222.7
guidesymopt> initial guidesym value for identity orientation=    -20.25182860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48732475    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59930099     iterations=    12 aa    -0.132584         1.01448        0.877870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62670536     iterations=    12 aa     0.741547         1.46598         1.35584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70960212     iterations=    21 aa     0.871513       -0.538783E-01    0.799170    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48732475     iterations=    12 aa    -0.760328        -2.31084        -1.08531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59930099     iterations=     8 aa     0.221556E-01    -2.18399        0.413699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48277930     iterations=    12 aa     -2.37059        -2.06095       -0.209912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34360632     iterations=     8 aa     -1.06309        -1.36297       -0.144167    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48732475     iterations=     7 aa     0.583466         1.06920        -2.19567    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.48732475     iterations=    16 aa      1.12304        0.938732        -2.81570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83424361     iterations=    14 aa     0.403550         1.06377        0.709253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70960212     iterations=    30 aa     0.383581       -0.821973        -1.20987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80338945     iterations=    14 aa      2.16663        0.760950       -0.276568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39112443     iterations=     7 aa     -1.96658        0.739656         2.13563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25489851     iterations=     8 aa     -1.85697         1.77582        0.721611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83424361     iterations=    32 aa      1.60557        -1.99058         1.57284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53228184     iterations=     6 aa      2.39874       -0.246587        -1.75351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55631890     iterations=     6 aa     -1.82687        -1.51117       -0.142620    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.48732475     iterations=    11 aa     -2.26421        -1.71784        -1.47407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80338945     iterations=    18 aa    -0.143454         2.51385        0.987616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62670536     iterations=    14 aa      1.41551        0.437937        0.847994E-01
guidesymopt> BEST orientation guidesym value     -21.48732475     for aa     -2.264212277        -1.717837064        -1.474068634     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1739088     RMS=    0.7449330740E-02
guidesymcheck> mean and sd:         0.3857002974        0.3575498930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8843786611        1.8843786611       -3.8790841978
guidesymcheck> mean and sd:         0.3791005115        0.3563628466 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7647766549        1.8648675073       -3.1978501353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19994 E=    -118.704199600178     steps=  140 RMS= 0.75893E-02 Markov E=    -121.173908781903     t=     1222.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19995 E=    -120.307379306404     steps=  124 RMS= 0.76011E-02 Markov E=    -121.173908781903     t=     1222.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19996 E=    -121.023755862527     steps=  107 RMS= 0.67141E-02 Markov E=    -121.173908781903     t=     1222.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19997 E=    -121.173911086693     steps=   62 RMS= 0.79705E-02 Markov E=    -121.173908781903     t=     1222.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19998 E=    -120.227210918396     steps=  150 RMS= 0.69981E-02 Markov E=    -121.173911086693     t=     1223.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      19999 E=    -121.173688151921     steps=  105 RMS= 0.77310E-02 Markov E=    -121.173911086693     t=     1223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20000 E=    -120.735636348582     steps=   80 RMS= 0.67670E-02 Markov E=    -121.173688151921     t=     1223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20001 E=    -120.834276268523     steps=   67 RMS= 0.66619E-02 Markov E=    -121.173688151921     t=     1223.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20002 E=    -121.175593407001     steps=   71 RMS= 0.60736E-02 Markov E=    -121.173688151921     t=     1223.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20003 E=    -120.945178776616     steps=  105 RMS= 0.48018E-02 Markov E=    -121.175593407001     t=     1223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20004 E=    -120.928856993932     steps=   97 RMS= 0.57318E-02 Markov E=    -121.175593407001     t=     1223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20005 E=    -120.658304525632     steps=  136 RMS= 0.72597E-02 Markov E=    -121.175593407001     t=     1223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20006 E=    -120.140227812493     steps=   86 RMS= 0.68016E-02 Markov E=    -121.175593407001     t=     1223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20007 E=    -120.384343282380     steps=  138 RMS= 0.70945E-02 Markov E=    -121.175593407001     t=     1223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20008 E=    -119.406838517861     steps=   73 RMS= 0.55274E-02 Markov E=    -121.175593407001     t=     1223.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20009 E=    -120.956904327596     steps=  106 RMS= 0.68405E-02 Markov E=    -121.175593407001     t=     1223.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20010 E=    -119.577887945463     steps=   79 RMS= 0.58307E-02 Markov E=    -121.175593407001     t=     1223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20011 E=    -120.330190559834     steps=   83 RMS= 0.60488E-02 Markov E=    -121.175593407001     t=     1223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20012 E=    -120.702522205340     steps=   78 RMS= 0.78511E-02 Markov E=    -121.175593407001     t=     1223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20013 E=    -119.778166274702     steps=  112 RMS= 0.60558E-02 Markov E=    -121.175593407001     t=     1223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20014 E=    -120.512172179413     steps=   75 RMS= 0.60623E-02 Markov E=    -121.175593407001     t=     1223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20015 E=    -120.585682718834     steps=   88 RMS= 0.61253E-02 Markov E=    -121.175593407001     t=     1223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20016 E=    -120.686622678791     steps=  145 RMS= 0.67716E-02 Markov E=    -121.175593407001     t=     1224.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20017 E=    -119.085752632654     steps=   79 RMS= 0.72130E-02 Markov E=    -121.175593407001     t=     1224.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20018 E=    -121.012563156248     steps=  115 RMS= 0.62303E-02 Markov E=    -121.175593407001     t=     1224.2
guidesymopt> initial guidesym value for identity orientation=    -20.14286168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47691130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35286004     iterations=    14 aa      2.73736        0.151545       -0.507422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31695351     iterations=    16 aa      1.14061        -1.50188        0.805933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54859731     iterations=     8 aa     0.636816         1.81118         1.69359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44277073     iterations=    12 aa     -2.28900        -1.90105        0.289721    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44277073     iterations=    13 aa     -1.30456         2.67437       -0.289884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97869631     iterations=    19 aa    -0.962360        0.905949E-01    -1.26184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44382721     iterations=     8 aa     -1.05375         1.32312         1.38338    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47691130     iterations=    16 aa    -0.624891        0.745871       -0.190697E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54859731     iterations=     8 aa    -0.898719        -1.49150         1.45438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63281488     iterations=     5 aa     -1.63492       -0.881904E-01    -2.11499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46954498     iterations=     9 aa     0.671156         3.15812        0.222337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66594316     iterations=    10 aa     -1.20608         2.04514       -0.380849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31695351     iterations=     6 aa    -0.410381         1.27904        0.399022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63113581     iterations=    14 aa     -1.22676        -1.13473        -2.58659    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47691130     iterations=    14 aa      2.35335        0.700565E-01    0.969879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15994374     iterations=     9 aa     0.331994        -1.55138       -0.993715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66594316     iterations=    13 aa     0.820464       -0.132268        0.923381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66594316     iterations=    12 aa     -1.02066        -2.97134         1.26141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61129821     iterations=    14 aa     -1.38419       -0.990852        0.615611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66594316     iterations=    11 aa    -0.902470E-01   -0.943811        -1.90840    
guidesymopt> BEST orientation guidesym value     -21.47691130     for aa      2.353350893        0.7005653205E-01    0.9698793246     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0125632     RMS=    0.6230308369E-02
guidesymcheck> mean and sd:         0.3929187139        0.3521150944 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8507843969        1.8507843969       -4.0420073387
guidesymcheck> mean and sd:         0.3920739582        0.3775243873 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.7656905969        1.9411732333       -3.6085722418
      17        1.8507843969        3.7015687937       -4.0420073387
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20019 E=     -120.2746719953 steps=   66 RMS= 0.57875E-02                               t=     1224.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20020 E=     -119.7981681923 steps=   67 RMS= 0.79830E-02                               t=     1224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20021 E=    -119.426493640570     steps=  115 RMS= 0.78734E-02 Markov E=    -121.012563156248     t=     1224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20022 E=    -119.358986753266     steps=   89 RMS= 0.62245E-02 Markov E=    -121.012563156248     t=     1224.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20023 E=    -119.375394523129     steps=  124 RMS= 0.77618E-02 Markov E=    -121.012563156248     t=     1224.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20024 E=    -120.596151675655     steps=   51 RMS= 0.75832E-02 Markov E=    -121.012563156248     t=     1224.5
guidesymopt> initial guidesym value for identity orientation=    -20.21664328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32675454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52776953     iterations=    11 aa    -0.100817        0.928510E-01   -0.202641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52776953     iterations=    11 aa      2.94613        0.800752        0.164925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68592660     iterations=    13 aa     0.475171       -0.664979       -0.567389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68592660     iterations=     9 aa     -1.94906         1.28929        0.653168E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32675454     iterations=    18 aa     0.973672        -1.94350       -0.298615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02562081     iterations=    11 aa      1.61468         1.55205        0.172172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65983361     iterations=    14 aa     -2.29768        0.196051        0.745622    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32675454     iterations=    10 aa     -1.15116       -0.738080         2.52404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49276096     iterations=     9 aa     0.232194       -0.914751E-01   -0.420048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68592660     iterations=    14 aa     0.189577       -0.851471        -1.32144    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32675454     iterations=    12 aa    -0.743574        0.647093        0.240017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69213875     iterations=     7 aa     -2.06619        -1.65396         1.04903    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02562081     iterations=    16 aa      1.14001        -1.07538         3.14471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39817029     iterations=    11 aa     -1.27002        -1.19767        -1.39310    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32675454     iterations=    17 aa      1.01898         1.01225        -2.67824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71993581     iterations=     9 aa     0.554539        -2.01322        -2.31829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64154068     iterations=     8 aa     0.461841        -1.28458         1.00363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64154068     iterations=    11 aa     -1.54476       -0.299529        -1.88225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48025477     iterations=    15 aa     0.193059         1.48263        0.193882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39192183     iterations=    17 aa      1.48315        -2.50714       -0.786038    
guidesymopt> BEST orientation guidesym value     -21.32675454     for aa     0.9736722734        -1.943503024       -0.2986153349     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5961517     RMS=    0.7583164689E-02
guidesymcheck> mean and sd:         0.4131837598        0.3353829137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5911129969        1.5911129969       -4.0134860532
guidesymcheck> mean and sd:         0.4038564567        0.3508203376 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5313421339        1.6562764255       -3.5174371119
      17        1.5911129969        3.1822259938       -4.0134860532
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20025 E=     -119.8064292591 steps=  119 RMS= 0.66760E-02                               t=     1224.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20026 E=     -120.0134294527 steps=   67 RMS= 0.65613E-02                               t=     1224.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20027 E=    -119.753445054803     steps=   73 RMS= 0.75167E-02 Markov E=    -120.596151675655     t=     1224.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20028 E=    -119.010583207263     steps=   93 RMS= 0.78297E-02 Markov E=    -120.596151675655     t=     1224.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20029 E=    -118.443321707534     steps=   94 RMS= 0.76002E-02 Markov E=    -120.596151675655     t=     1224.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20030 E=    -119.270684309121     steps=   74 RMS= 0.79831E-02 Markov E=    -120.596151675655     t=     1224.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20031 E=    -118.571870263596     steps=   96 RMS= 0.71139E-02 Markov E=    -120.596151675655     t=     1224.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20032 E=    -119.388771359282     steps=  109 RMS= 0.71987E-02 Markov E=    -120.596151675655     t=     1225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20033 E=    -118.994214970976     steps=  144 RMS= 0.56989E-02 Markov E=    -120.596151675655     t=     1225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20034 E=    -120.233864607521     steps=   90 RMS= 0.70645E-02 Markov E=    -120.596151675655     t=     1225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20035 E=    -119.691208916326     steps=   90 RMS= 0.75589E-02 Markov E=    -120.596151675655     t=     1225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20036 E=    -120.595375168172     steps=   65 RMS= 0.75336E-02 Markov E=    -120.596151675655     t=     1225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20037 E=    -119.636909547446     steps=  148 RMS= 0.76922E-02 Markov E=    -120.595375168172     t=     1225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20038 E=    -120.036309285427     steps=   80 RMS= 0.61016E-02 Markov E=    -120.595375168172     t=     1225.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20039 E=    -120.256475387031     steps=   64 RMS= 0.62094E-02 Markov E=    -120.595375168172     t=     1225.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20040 E=    -119.903328234283     steps=  126 RMS= 0.76896E-02 Markov E=    -120.595375168172     t=     1225.4
guidesymopt> initial guidesym value for identity orientation=    -20.37531774    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55061716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67758462     iterations=    10 aa    -0.217948        0.192819E-02     1.22041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71209315     iterations=     9 aa     0.150311         2.41673       -0.665442    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26775509     iterations=     8 aa      1.12275       -0.352748       -0.186055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47737020     iterations=     7 aa     -1.71696       -0.480393       -0.220398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82399766     iterations=    12 aa     -2.38304       -0.250289        0.600223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71209315     iterations=    13 aa    -0.722901       -0.838018        -2.46777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43237546     iterations=     6 aa     -1.64495       -0.791306       -0.803725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67758462     iterations=    17 aa    -0.118119        0.172183       -0.693966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78881816     iterations=    17 aa     -2.47219        0.241394       -0.849261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81038325     iterations=    18 aa     0.254349         1.51884        0.208526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73952230     iterations=    13 aa    -0.571588       -0.717112        0.422899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49735291     iterations=    13 aa    -0.672498E-02    -2.89070        0.588399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82399766     iterations=    11 aa     0.702776        0.930268         2.63260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64423571     iterations=    10 aa      2.58049        0.568161        0.576528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49063414     iterations=     8 aa      1.15848         1.54770       -0.600900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67891057     iterations=    10 aa     -1.39812       -0.944269        0.571604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53043126     iterations=    11 aa      2.13013         1.13716        -1.65220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71209315     iterations=    11 aa     0.986581        0.124852         2.00883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49735291     iterations=     9 aa     0.958520E-01     3.27700       -0.658418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73952230     iterations=    11 aa      2.35548       -0.515923       -0.913290    
guidesymopt> BEST orientation guidesym value     -21.55061716     for aa    -0.1724112763         1.007442784        -1.025553298     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9033282     RMS=    0.7689649901E-02
guidesymcheck> mean and sd:         0.3725876015        0.3344341017 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7640459080        1.7640459080       -3.7022580492
guidesymcheck> mean and sd:         0.3839157959        0.3239042992 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20041 E=    -119.850540285231     steps=   91 RMS= 0.77425E-02 Markov E=    -119.903328234283     t=     1225.5
guidesymopt> initial guidesym value for identity orientation=    -19.99679275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41056947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18479266     iterations=     7 aa      1.12703        0.967349        0.635544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49390933     iterations=    18 aa     0.958249       -0.773718        -2.69331    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55752949     iterations=     7 aa     -1.58486       -0.832148        -1.63819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54189984     iterations=    11 aa     0.661779       -0.153354        -1.63539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70653849     iterations=    13 aa     -1.18945         1.84285       -0.209770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22239992     iterations=     8 aa    -0.186323       -0.129872         2.03450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15832129     iterations=     8 aa      2.25450         1.66390       -0.996856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02792824     iterations=    11 aa     0.443598         2.13069         2.21978    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41056947     iterations=    13 aa     0.551336         1.09358        -2.09663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72695066     iterations=     6 aa      1.09982        -2.19014         1.36188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08293093     iterations=     6 aa    -0.239323        0.266191         1.19374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55752949     iterations=     8 aa     -2.11408        0.343600         2.02793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22239992     iterations=    10 aa     -3.01421         1.41843        0.879666E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55752949     iterations=    10 aa      1.29377         1.19773        -1.21151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49390933     iterations=    19 aa    -0.920701        0.915061         2.85259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07075818     iterations=    11 aa    -0.421218         2.24225         1.83911    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41056947     iterations=     7 aa    -0.129271         1.02816        -1.04480    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.41056947     iterations=    10 aa    -0.641936        0.746523        0.253985E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54189984     iterations=     9 aa     0.647040       -0.249622E-01    -1.27156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14721139     iterations=    11 aa    -0.547993E-01     1.40728       -0.813494    
guidesymopt> BEST orientation guidesym value     -21.41056947     for aa     0.5513360220         1.093583280        -2.096633157     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8505403     RMS=    0.7742452087E-02
guidesymcheck> mean and sd:         0.3737016062        0.3316112009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3938635357        1.3938635357       -3.3052792666
guidesymcheck> mean and sd:         0.3516250525        0.2912974845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20042 E=    -119.541161977444     steps=   98 RMS= 0.71105E-02 Markov E=    -119.850540285231     t=     1225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20043 E=    -119.799073489810     steps=  103 RMS= 0.78699E-02 Markov E=    -119.850540285231     t=     1225.6
guidesymopt> initial guidesym value for identity orientation=    -20.33459029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82430131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38961538     iterations=    16 aa      1.08975        -1.21824        -1.58111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71534491     iterations=     9 aa     -1.27408        -1.74192        0.203900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80665422     iterations=    13 aa     -2.17283        0.640396        0.572093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47462303     iterations=     7 aa      2.52854        -1.56188       -0.107376E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43646531     iterations=     7 aa     -1.75481        0.764268        0.456016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31497492     iterations=    14 aa     -1.69228        -2.03366        -1.38170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72300255     iterations=     9 aa      1.57055         2.46310        -1.28846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23333722     iterations=     7 aa      2.51554        -1.21230       -0.598304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80665422     iterations=     7 aa     -2.33586        0.992342E-01    0.821204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38961538     iterations=    10 aa      1.34896       -0.637640       -0.955756    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31497492     iterations=    21 aa     -1.12099       -0.992853E-01     1.72872    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31497492     iterations=    11 aa     0.978921         1.00283        -2.63512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35871148     iterations=     9 aa     0.956135         1.09301        0.881659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48984450     iterations=    11 aa      2.80520        0.441419        0.664222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69157736     iterations=    13 aa     0.957151        -1.26876         1.01429    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31497492     iterations=    20 aa     -1.11228       -0.611254E-01     1.66937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62655757     iterations=     8 aa      1.00352       -0.507508         1.29981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72300255     iterations=    11 aa     0.540728E-01   -0.982428        -1.88704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34616296     iterations=     9 aa     -1.75602         2.19927        0.803570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72300255     iterations=    14 aa      3.23715         1.25558        -1.17715    
guidesymopt> BEST orientation guidesym value     -21.31497492     for aa     -1.120986417       -0.9928525175E-01     1.728723848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7990735     RMS=    0.7869918191E-02
guidesymcheck> mean and sd:         0.4061275452        0.3347331473 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.4965302361        1.4965302361       -3.3547363270
      20        1.5634945369        1.5634945369       -3.5358526595
guidesymcheck> suggest replacing atom       20 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20044 E=     -119.0450977585 steps=   89 RMS= 0.56397E-02                               t=     1225.7
guidesymcheck> suggest replacing atom       16 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20045 E=     -118.8647098459 steps=  167 RMS= 0.59833E-02                               t=     1225.8
guidesymcheck> mean and sd:         0.3743841740        0.2624348469 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.1877761423        1.9702933649       -3.4275837743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20046 E=    -119.222800121565     steps=  111 RMS= 0.79636E-02 Markov E=    -119.799073489810     t=     1225.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20047 E=    -118.884283634396     steps=  123 RMS= 0.61492E-02 Markov E=    -119.799073489810     t=     1226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20048 E=    -119.317128450804     steps=  102 RMS= 0.72611E-02 Markov E=    -119.799073489810     t=     1226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20049 E=    -118.573149861873     steps=  104 RMS= 0.58301E-02 Markov E=    -119.799073489810     t=     1226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20050 E=    -120.381647317498     steps=  108 RMS= 0.48422E-02 Markov E=    -119.799073489810     t=     1226.2
guidesymopt> initial guidesym value for identity orientation=    -20.02402082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39404690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44303363     iterations=     7 aa    -0.655430         1.33397        -1.22199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78806897     iterations=     5 aa     -2.25956       -0.389309       -0.638900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09591858     iterations=     8 aa    -0.819721         1.55583       -0.454017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30591088     iterations=    16 aa      1.73445         1.48184        -1.47572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44303363     iterations=     7 aa      1.21841        -1.34880       -0.662317    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39404690     iterations=     8 aa     0.946111        -1.99580       -0.325234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64992588     iterations=     8 aa     -1.86580         1.18292        0.319604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66176330     iterations=     7 aa     -1.01311        0.753915        -2.23457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22469243     iterations=    10 aa      1.36814       -0.789541        -1.04657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66176330     iterations=     6 aa     -1.03099        0.674480        -2.13133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22437479     iterations=     9 aa    -0.320323       -0.521546        0.965071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23584417     iterations=    13 aa    -0.153656         1.43473         1.03038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09750674     iterations=     7 aa     0.710679        -1.72717        0.550770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22437479     iterations=     8 aa      2.60606       -0.198125E-01   -0.398834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37523376     iterations=    13 aa     -1.57527        0.989618         1.45604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98552762     iterations=    17 aa     -2.45203       -0.730119        -1.26763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22469243     iterations=    11 aa     -1.27688         1.36274        -1.39623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20083546     iterations=     8 aa    -0.459439E-01   -0.141843         2.53999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30591088     iterations=    12 aa      2.08055         1.21319        -1.64322    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39404690     iterations=    15 aa      2.38861        0.324371         1.02722    
guidesymopt> BEST orientation guidesym value     -21.39404690     for aa     0.9461106904        -1.995802235       -0.3252338773     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3816473     RMS=    0.4842150805E-02
guidesymcheck> mean and sd:         0.3573410192        0.3169044479 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3486067629        0.3060554104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20051 E=    -120.398481951263     steps=   56 RMS= 0.48163E-02 Markov E=    -120.381647317498     t=     1226.2
guidesymopt> initial guidesym value for identity orientation=    -20.02252696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44181365    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68535862     iterations=     9 aa     0.353550         2.33529       -0.927440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30185682     iterations=    13 aa    -0.282147        0.553359        -2.77400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27608689     iterations=    16 aa    -0.105255         1.42783        0.951348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68535862     iterations=     8 aa     0.154233       -0.989006        -1.03023    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.44181365     iterations=     6 aa    -0.845693        0.470676        0.602383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29130983     iterations=    12 aa     -2.14836       -0.895744E-01   -0.201572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74921278     iterations=     9 aa     0.377020        0.915899        0.756860    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37290200     iterations=    11 aa      1.89516        0.337816       -0.823599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48099781     iterations=    15 aa      2.16246       -0.160637        -1.10108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60903499     iterations=     5 aa     -1.04996       -0.418049E-01    0.890174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03986013     iterations=    10 aa     0.320121         2.36196         1.73065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24923589     iterations=    10 aa    -0.581122E-01   -0.172981         3.01851    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44181365     iterations=     8 aa    -0.465590E-01     1.02547        -1.26929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30699894     iterations=    12 aa    -0.769475E-01    0.555472         2.01096    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.44181365     iterations=    22 aa     0.957527        -1.99009       -0.323219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41900085     iterations=    10 aa     -1.60161       -0.844463        -1.70625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30699894     iterations=     7 aa    -0.234709        0.575925         2.49365    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10444451     iterations=    10 aa     -1.33758        -1.28894        0.463838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24923589     iterations=    10 aa    -0.812712E-01   -0.142454         2.63093    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44181365     iterations=    12 aa    -0.756913        0.584731        0.326144    
guidesymopt> BEST orientation guidesym value     -21.44181365     for aa      2.301900816       -0.2313174967        0.7989750108     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3984820     RMS=    0.4816250286E-02
guidesymcheck> mean and sd:         0.3627517453        0.3489885935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.7203844190        1.7203844190       -3.4212601183
guidesymcheck> mean and sd:         0.3485769697        0.3214737951 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20052 E=    -120.194104873820     steps=   84 RMS= 0.77889E-02 Markov E=    -120.398481951263     t=     1226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20053 E=    -118.240319087202     steps=  124 RMS= 0.72672E-02 Markov E=    -120.398481951263     t=     1226.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20054 E=    -119.572430663873     steps=   68 RMS= 0.69984E-02 Markov E=    -120.398481951263     t=     1226.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20055 E=    -119.813347695498     steps=  100 RMS= 0.67617E-02 Markov E=    -120.398481951263     t=     1226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20056 E=    -120.398489141789     steps=   63 RMS= 0.63951E-02 Markov E=    -120.398481951263     t=     1226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20057 E=    -119.370738907298     steps=  106 RMS= 0.75016E-02 Markov E=    -120.398489141789     t=     1226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20058 E=    -119.323157813524     steps=   95 RMS= 0.76936E-02 Markov E=    -120.398489141789     t=     1226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20059 E=    -120.153937053415     steps=  121 RMS= 0.62297E-02 Markov E=    -120.398489141789     t=     1226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20060 E=    -119.875113285973     steps=   68 RMS= 0.72435E-02 Markov E=    -120.398489141789     t=     1226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20061 E=    -120.223460047418     steps=   83 RMS= 0.50348E-02 Markov E=    -120.398489141789     t=     1226.8
guidesymopt> initial guidesym value for identity orientation=    -19.94808500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39715054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69396350     iterations=    14 aa    -0.843219       -0.546004       -0.339228E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69396350     iterations=    26 aa     -1.34483         2.33599         1.47671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69396350     iterations=    11 aa     -1.08451        0.178345        -1.37305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30954940     iterations=    10 aa     -1.14376        -2.00413        0.944405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28348425     iterations=    13 aa    -0.431314        0.254094        -1.71205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76562489     iterations=    25 aa      1.69179         2.06966        -1.32591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05467093     iterations=    15 aa      1.31218        0.104522       -0.553020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69396350     iterations=    13 aa     0.282949         2.29087        0.956399    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39715054     iterations=    14 aa    -0.821408        0.503086        0.542653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69396350     iterations=    10 aa      1.89029         1.00238       -0.123872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17996067     iterations=     9 aa     0.331933         1.83621         1.87126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06599676     iterations=    13 aa     0.673763         1.45540         2.47938    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93572327     iterations=     9 aa    -0.535369         1.94917        -1.01433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77204322     iterations=    10 aa     -1.76713        -1.31035       -0.118966    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39715054     iterations=    14 aa     0.617963         1.06183        -2.26952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69396350     iterations=     8 aa     0.541733E-01    -1.18570         1.84517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77204322     iterations=    15 aa      1.06852       -0.227016        -1.74459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77204322     iterations=    10 aa     0.955655        0.231014       -0.934926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69396350     iterations=     8 aa      1.98778        0.810656       -0.241114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06433333     iterations=     6 aa     0.377951E-01    -2.51714        -1.85102    
guidesymopt> BEST orientation guidesym value     -21.39715054     for aa     0.6179631137         1.061832819        -2.269518026     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2234600     RMS=    0.5034820092E-02
guidesymcheck> mean and sd:         0.3357281363        0.2856188675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3449710540        0.3151008564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6073129469        1.7651115287       -3.4903427116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20062 E=    -119.716012432377     steps=   69 RMS= 0.75010E-02 Markov E=    -120.223460047418     t=     1226.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20063 E=    -120.024165851169     steps=   81 RMS= 0.77635E-02 Markov E=    -120.223460047418     t=     1226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20064 E=    -119.599552063046     steps=   73 RMS= 0.73165E-02 Markov E=    -120.223460047418     t=     1226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20065 E=    -120.318816713304     steps=  131 RMS= 0.62582E-02 Markov E=    -120.223460047418     t=     1227.0
guidesymopt> initial guidesym value for identity orientation=    -20.01484233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01838261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21285846     iterations=     9 aa    -0.829299       -0.515719         1.25553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26729639     iterations=     9 aa      2.21776        -1.72999        0.523557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26729639     iterations=     8 aa     0.375106        -2.65680        0.914592E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11665064     iterations=     7 aa    -0.439557        0.128937E-02    -2.80467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68294868     iterations=    18 aa      2.09636         1.85731        -1.23088    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01838261     iterations=    12 aa    -0.267580         1.17541         1.73276    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79750813     iterations=    18 aa      2.16442       -0.253845       -0.775108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79750813     iterations=    11 aa    -0.208954         2.37787         1.26326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79750813     iterations=    12 aa     -1.04820       -0.245534       -0.549742    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13989573     iterations=     8 aa      2.32607       -0.115953E-01    0.976379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68294868     iterations=    20 aa    -0.135297       -0.905850        -1.44521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42108475     iterations=    13 aa      1.04894       -0.494173        -1.49997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01838261     iterations=    12 aa    -0.945565        -1.89694        0.336029    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68294868     iterations=    10 aa     0.266311       -0.801052       -0.568523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01838261     iterations=     7 aa     0.989445        -2.21868         1.27667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68294868     iterations=    18 aa      1.02933        0.315263         2.30860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29607981     iterations=    14 aa     -2.45433        0.386908         1.97251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71924453     iterations=    11 aa     -2.56057        -1.25157        -1.89206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01838261     iterations=    12 aa      1.21874       -0.566083        -2.23627    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13989573     iterations=    12 aa      1.10687        -1.84225       -0.168397    
guidesymopt> BEST orientation guidesym value     -21.13989573     for aa      1.106868358        -1.842246166       -0.1683972252     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3188167     RMS=    0.6258175340E-02
guidesymcheck> mean and sd:         0.4206137595        0.3991442176 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.8511893883        1.8511893883       -3.5571970626
      30        1.9881438713        1.9881438713       -3.5228208918
guidesymcheck> suggest replacing atom       30 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20066 E=     -120.2260537939 steps=   97 RMS= 0.70191E-02                               t=     1227.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20067 E=     -119.2009346572 steps=   70 RMS= 0.79581E-02                               t=     1227.2
guidesymcheck> mean and sd:         0.4189107445        0.3736457765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6893900381        1.7129995875       -3.1280651751
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20068 E=    -119.794957688692     steps=  159 RMS= 0.65750E-02 Markov E=    -120.318816713304     t=     1227.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20069 E=    -120.316315344476     steps=   88 RMS= 0.57563E-02 Markov E=    -120.318816713304     t=     1227.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20070 E=    -120.315670679478     steps=   60 RMS= 0.70352E-02 Markov E=    -120.316315344476     t=     1227.3
guidesymopt> initial guidesym value for identity orientation=    -19.96667844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04510878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34945698     iterations=     8 aa      1.32293        -1.58577       -0.598633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98852301     iterations=    10 aa      1.64670        -1.39204        0.186615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89764970     iterations=    10 aa     0.119963         1.03914         1.24271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42824547     iterations=    14 aa    -0.611216E-01     1.79691        0.206445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46384384     iterations=     8 aa      1.69535        -2.47416       -0.169264    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98852301     iterations=     9 aa     -1.17110       -0.730567         2.52438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89764970     iterations=    10 aa    -0.479869         1.12852         2.15858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01088635     iterations=    13 aa     -1.04695         1.75970       -0.816551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98852301     iterations=    12 aa     0.829160         1.06250        -2.44337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24122830     iterations=     9 aa      1.17434       -0.776672         1.21003    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98852301     iterations=    15 aa     0.902905         3.23048         1.50675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63661396     iterations=    15 aa    -0.632323       -0.772225        0.356218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36221349     iterations=    12 aa    -0.384856       -0.543851        0.936517    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98852301     iterations=    13 aa     -1.13221        -2.21208        -1.24278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26253001     iterations=    11 aa     -1.94879         1.25749       -0.867887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76586784     iterations=     9 aa     -1.09251        0.178893        -1.26851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56016804     iterations=    10 aa     0.782026       -0.434504        0.884798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63661396     iterations=    10 aa      1.40932         1.63129        0.195104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89764970     iterations=    13 aa    -0.519343         1.12738         2.20939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76586784     iterations=    13 aa      1.63332         1.35440        0.182951    
guidesymopt> BEST orientation guidesym value     -20.98852301     for aa      1.646701132        -1.392039498        0.1866150951     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3156707     RMS=    0.7035205290E-02
guidesymcheck> mean and sd:         0.4241329742        0.3467928726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8176083172        1.8176083172       -3.6846712490
guidesymcheck> mean and sd:         0.4236489543        0.3374556834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5500215648        1.5945667719       -3.0314959081
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20071 E=    -119.966962555523     steps=  147 RMS= 0.71230E-02 Markov E=    -120.315670679478     t=     1227.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20072 E=    -120.125051806386     steps=  154 RMS= 0.57765E-02 Markov E=    -120.315670679478     t=     1227.5
guidesymopt> initial guidesym value for identity orientation=    -20.10661158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09819472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09819472     iterations=     9 aa      2.35252        0.757147         1.20051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04307042     iterations=     8 aa      1.19039         1.81654         1.31015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81153465     iterations=    10 aa    -0.836109         1.12595         2.63282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37411553     iterations=     9 aa     -2.28017        0.847403E-01    0.956667    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54449286     iterations=    15 aa     -2.10706         1.03922        0.534194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29715220     iterations=    11 aa    -0.270676         1.80662       -0.176240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26482262     iterations=     8 aa      1.09021        -1.29390        -1.22659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62654456     iterations=    19 aa     0.421928         2.19095        0.950329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37411553     iterations=     9 aa     0.197266        -1.04933       -0.922234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13976236     iterations=     9 aa     0.633618E-01    -1.32325        -2.02768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59004459     iterations=    29 aa      1.09157        -2.93361        -1.73488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23885569     iterations=     9 aa     0.708342        -1.73178        -1.12295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42918316     iterations=     8 aa     0.174670        -3.02417       -0.193810    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09819472     iterations=    19 aa     -1.27830        -2.20227        -1.29719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81153465     iterations=    27 aa     0.697624        0.682373        0.842994E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09819472     iterations=     9 aa    -0.331225        0.950409       -0.741828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81153465     iterations=    11 aa     0.941233        0.333958       -0.711435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62654456     iterations=    11 aa     -1.01342         2.36223         1.49306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81153465     iterations=     8 aa     -2.30575        0.136885       -0.868584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19101253     iterations=    18 aa    -0.501912       -0.235520        -1.04251    
guidesymopt> BEST orientation guidesym value     -21.09819472     for aa    -0.3312246616        0.9504087116       -0.7418281557     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1250518     RMS=    0.5776483017E-02
guidesymcheck> mean and sd:         0.4267653611        0.3778332152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6861464374        1.6861464374       -3.4038999806
guidesymcheck> mean and sd:         0.3963187274        0.3872749326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.4883006044        2.7934908372       -3.1813295217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20073 E=    -119.838228458383     steps=   82 RMS= 0.79943E-02 Markov E=    -120.125051806386     t=     1227.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20074 E=    -119.995432930890     steps=   59 RMS= 0.64826E-02 Markov E=    -120.125051806386     t=     1227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20075 E=    -119.078868927511     steps=  116 RMS= 0.71658E-02 Markov E=    -120.125051806386     t=     1227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20076 E=    -119.007769925050     steps=  104 RMS= 0.65974E-02 Markov E=    -120.125051806386     t=     1227.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20077 E=    -120.353895213138     steps=  101 RMS= 0.54516E-02 Markov E=    -120.125051806386     t=     1227.9
guidesymopt> initial guidesym value for identity orientation=    -20.28293961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74823378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09796692     iterations=     8 aa     -1.73598        -2.14774       -0.788049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46734621     iterations=     7 aa     -1.08725        -1.53150       -0.396897E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18361566     iterations=     7 aa      1.60294        0.744576        0.323099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46734621     iterations=     6 aa     -1.73914       -0.862851       -0.708170    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93795085     iterations=    15 aa      2.34278        0.383660         1.08544    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25457246     iterations=     7 aa     -1.06742        -1.52982         2.14563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81652127     iterations=    15 aa      1.81664         2.02486         1.34015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74823378     iterations=    23 aa     0.599098        -1.26153         2.38102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62743173     iterations=     9 aa      1.06101        0.191032E-01     1.71026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74823378     iterations=    11 aa      1.26357         1.70019        0.321340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74823378     iterations=    12 aa     0.280574         2.22784        0.905797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25152898     iterations=    11 aa     -1.83496        0.725478         1.73225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38411939     iterations=     8 aa    -0.167431       -0.221913         3.14101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38411939     iterations=    13 aa    -0.740075E-01    0.168753        -1.00781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58964554     iterations=     7 aa     0.752051E-01    0.908141         1.36617    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93795085     iterations=     9 aa     -1.14484       -0.133426         1.70993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34031643     iterations=    17 aa     -1.08338        -1.40388         1.35766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74823378     iterations=     9 aa     0.354456        -1.25141         2.10388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34031643     iterations=    17 aa    -0.504910E-01     2.23783        -2.19789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43149889     iterations=    15 aa     0.595642        0.485017        -1.08986    
guidesymopt> BEST orientation guidesym value     -20.93795085     for aa     -1.144842301       -0.1334262220         1.709927482     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3538952     RMS=    0.5451594330E-02
guidesymcheck> mean and sd:         0.4621248492        0.3646357738 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4558943897        0.3983791037 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.0579946856        3.1408555802       -3.3342512927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20078 E=    -120.033317820957     steps=  125 RMS= 0.75989E-02 Markov E=    -120.353895213138     t=     1227.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20079 E=    -119.251353361009     steps=   98 RMS= 0.69006E-02 Markov E=    -120.353895213138     t=     1228.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20080 E=    -119.539735128168     steps=  132 RMS= 0.67580E-02 Markov E=    -120.353895213138     t=     1228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20081 E=    -118.882392805704     steps=  165 RMS= 0.40990E-02 Markov E=    -120.353895213138     t=     1228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20082 E=    -118.612203182529     steps=  130 RMS= 0.71929E-02 Markov E=    -120.353895213138     t=     1228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20083 E=    -119.864573944791     steps=  117 RMS= 0.77029E-02 Markov E=    -120.353895213138     t=     1228.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20084 E=    -120.447400456272     steps=   81 RMS= 0.70571E-02 Markov E=    -120.353895213138     t=     1228.3
guidesymopt> initial guidesym value for identity orientation=    -20.41304585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47446463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39784277     iterations=    11 aa     0.592181        0.836765        -1.43025    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90438194     iterations=    21 aa     -1.09356        0.122165         1.33079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20728678     iterations=    13 aa     0.168935        -1.41832       -0.942188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43296914     iterations=     7 aa    -0.148714        0.105050        0.386769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42343808     iterations=     9 aa     -1.38007        0.376891        0.223592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80897568     iterations=    18 aa     0.317223        0.937827         1.03729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82572628     iterations=     9 aa     0.311275        -2.33956       -0.867777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44906404     iterations=    13 aa     0.642597E-01    0.126679       -0.538626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23570814     iterations=    10 aa    -0.763371         2.75928       -0.391065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24240971     iterations=     8 aa    -0.107596        -1.71715       -0.836671E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47446463     iterations=    11 aa     -1.35517       -0.262858        -1.77783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42629470     iterations=    10 aa     0.625319E-01     1.30645         1.00905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46395968     iterations=    24 aa     -1.90681         2.40717        0.280340E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42343808     iterations=    19 aa    -0.697005E-01     1.71524        -1.79203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82572628     iterations=     7 aa    -0.960905        0.131399        0.897961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62408020     iterations=    10 aa     -1.55933         1.83389        -1.50862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47446463     iterations=     8 aa      2.14226        0.514717        -1.21835    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90438194     iterations=    11 aa     -1.19033       -0.655209         2.39377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20766941     iterations=     8 aa    -0.270920E-01     1.59783         1.62159    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19287066     iterations=    10 aa    -0.571541         1.47338        0.123155    
guidesymopt> BEST orientation guidesym value     -20.90438194     for aa     -1.190332442       -0.6552091541         2.393769398     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4474005     RMS=    0.7057123519E-02
guidesymcheck> mean and sd:         0.4829622921        0.3418528034 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5096129320        0.4036523817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.1587137503        3.1829302793       -3.4430827544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20085 E=    -119.761596196412     steps=   72 RMS= 0.72800E-02 Markov E=    -120.447400456272     t=     1228.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20086 E=    -120.298493750534     steps=   71 RMS= 0.75694E-02 Markov E=    -120.447400456272     t=     1228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20087 E=    -119.793206763854     steps=   94 RMS= 0.72575E-02 Markov E=    -120.447400456272     t=     1228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20088 E=    -120.446818017361     steps=   56 RMS= 0.76657E-02 Markov E=    -120.447400456272     t=     1228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20089 E=    -119.459049670723     steps=   81 RMS= 0.66097E-02 Markov E=    -120.446818017361     t=     1228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20090 E=    -120.594618511485     steps=   72 RMS= 0.53625E-02 Markov E=    -120.446818017361     t=     1228.6
guidesymopt> initial guidesym value for identity orientation=    -20.36344077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79598284    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79598284     iterations=    11 aa     -2.13659       -0.779923       -0.417472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59938177     iterations=    12 aa      1.14290        0.168650       -0.500825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37679827     iterations=     7 aa     -1.57031       -0.255382        0.213302    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91069851     iterations=    12 aa     -1.00282        0.320881        0.920655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42229905     iterations=     9 aa    -0.599153        -1.33628        -1.08491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43970709     iterations=     7 aa     -2.88772         1.64262       -0.326629E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90570830     iterations=    12 aa    -0.280094       -0.852257        0.739940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32597331     iterations=    11 aa     0.611776        -1.13806         1.41053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63102195     iterations=    16 aa     -1.85737         1.21863        0.363860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43480708     iterations=    18 aa     0.988089        -2.05854        0.460689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39793417     iterations=     8 aa      1.30894        -1.18558       -0.498541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42229905     iterations=    17 aa      1.51587         1.37219        -1.47306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26955649     iterations=    10 aa      2.47498         1.22232       -0.321038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79598284     iterations=    17 aa    -0.846452        -2.12392        0.483168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90092445     iterations=    12 aa      2.11251        0.630485       -0.509422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32473711     iterations=     7 aa      1.81064         1.27990         1.69403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79598284     iterations=    17 aa    -0.123551        -2.37508        0.808460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90092445     iterations=    16 aa     -1.01418       -0.186169        -1.01583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37679827     iterations=     6 aa     -1.19760         1.27393        -1.28211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63102195     iterations=    11 aa     0.859505       -0.451955        0.780982    
guidesymopt> BEST orientation guidesym value     -20.91069851     for aa     -1.002819120        0.3208813264        0.9206552350     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5946185     RMS=    0.5362536314E-02
guidesymcheck> mean and sd:         0.4782388269        0.3614328040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8023173521        1.8023173521       -3.5470779385
guidesymcheck> mean and sd:         0.4626372657        0.3575609961 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.0144748199        3.0145958708       -3.4816001882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20091 E=    -120.075063968501     steps=   76 RMS= 0.64651E-02 Markov E=    -120.594618511485     t=     1228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20092 E=    -119.828759663505     steps=   71 RMS= 0.68442E-02 Markov E=    -120.594618511485     t=     1228.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20093 E=    -120.657107499642     steps=   83 RMS= 0.66226E-02 Markov E=    -120.594618511485     t=     1228.8
guidesymopt> initial guidesym value for identity orientation=    -20.32153990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89453563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89942388     iterations=     6 aa     0.977079       -0.718528        -2.46092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43264634     iterations=    19 aa      2.18954        0.511589        -1.12993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89453563     iterations=    11 aa      1.19969        0.905730         2.34758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20347417     iterations=    11 aa     0.320021        -1.74050         1.15977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40362144     iterations=    12 aa    -0.458717         1.37243         1.80179    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96579927     iterations=    15 aa     0.173028         1.10611        -1.63464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89453563     iterations=    17 aa    -0.911778         1.84612       -0.498899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45291594     iterations=     8 aa     0.241588        -1.45757        0.431311    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73644795     iterations=     9 aa     0.986133        0.531449        0.977602E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89942388     iterations=    23 aa     0.925953       -0.925715        -2.71638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89453563     iterations=    25 aa    -0.683735         1.97072       -0.651464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82894094     iterations=    14 aa      2.45734       -0.924277        -1.17350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80137017     iterations=     8 aa    -0.707743       -0.678277        0.105870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79292112     iterations=    10 aa      1.13344        0.737348         2.58589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89453563     iterations=    15 aa     0.530951        -1.01235       -0.664958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43264634     iterations=    11 aa     0.102849E-01    -1.13665        0.720594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71972096     iterations=    17 aa     0.263546       -0.186614        0.282921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89942388     iterations=     6 aa    -0.632645         1.06382         2.53298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71972096     iterations=    14 aa     -1.51288         2.38859       -0.112374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46031105     iterations=    12 aa      2.13457       -0.257955        0.216394    
guidesymopt> BEST orientation guidesym value     -20.96579927     for aa     0.1730275027         1.106113597        -1.634635123     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6571075     RMS=    0.6622571590E-02
guidesymcheck> mean and sd:         0.4438390944        0.3272845994 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5084837537        1.5084837537       -2.9010934901
      39        1.5620745174        1.5620745174       -3.5043443549
guidesymcheck> suggest replacing atom       39 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20094 E=     -119.7926900894 steps=   99 RMS= 0.62390E-02                               t=     1228.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20095 E=     -119.7936322704 steps=   52 RMS= 0.62957E-02                               t=     1229.0
guidesymcheck> mean and sd:         0.4611867017        0.3805078625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.4257839117        3.9878584291       -3.4482544410
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20096 E=    -119.220027518636     steps=  108 RMS= 0.60917E-02 Markov E=    -120.657107499642     t=     1229.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20097 E=    -120.621088194250     steps=  136 RMS= 0.77983E-02 Markov E=    -120.657107499642     t=     1229.1
guidesymopt> initial guidesym value for identity orientation=    -20.21432873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44473976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34661232     iterations=    10 aa      1.42048       -0.683579         1.35561    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75643420     iterations=    14 aa     -2.30162        -1.46497         1.31198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14509707     iterations=     8 aa      1.26344        -1.79972       -0.761368    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75643420     iterations=    14 aa     -2.15269        0.803760        0.549386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23465075     iterations=     8 aa      1.13757       -0.140042        -2.93328    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37094911     iterations=    11 aa      1.73753       -0.926074         1.90292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03166791     iterations=    12 aa     -1.67730       -0.221529         1.49386    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00641814     iterations=    15 aa     -1.12617       -0.604510         2.37398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35645227     iterations=     7 aa     -1.46059        0.250904        0.176095    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77515500     iterations=     6 aa    -0.272977        -1.08042        -2.42008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81952871     iterations=    22 aa    -0.987324        -2.07902        0.474688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77515500     iterations=    12 aa     -2.08287        0.988447        0.677023E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81952871     iterations=    34 aa     -2.38374        0.349871       -0.836998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32186105     iterations=    10 aa     -1.47250         1.17140        -1.07247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44473976     iterations=    14 aa     0.217675E-01   -0.127627       -0.908547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75643420     iterations=    11 aa     -2.44409       -0.259300        0.989067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44473976     iterations=    12 aa      3.20028        0.168744       -0.168802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77515500     iterations=     8 aa     0.841575        0.595615         2.09150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81209162     iterations=    11 aa     -1.12346       -0.288583       -0.969295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23465075     iterations=    11 aa    -0.128824        0.744054        0.552271    
guidesymopt> BEST orientation guidesym value     -21.00641814     for aa     -1.126166770       -0.6045098969         2.373979826     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6210882     RMS=    0.7798273793E-02
guidesymcheck> mean and sd:         0.4244943904        0.3496162019 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.6023744280        1.6023744280       -3.4161987763
      38        1.6424067904        1.6424067904       -2.9359628917
guidesymcheck> suggest replacing atom       38 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20098 E=     -120.2374332637 steps=  113 RMS= 0.69273E-02                               t=     1229.2
guidesymcheck> suggest replacing atom        1 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20099 E=     -119.6490344447 steps=  165 RMS= 0.61134E-02                               t=     1229.3
guidesymcheck> mean and sd:         0.4232767926        0.3248443594 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20100 E=    -119.903184252728     steps=   98 RMS= 0.74642E-02 Markov E=    -120.621088194250     t=     1229.4
guidesymopt> initial guidesym value for identity orientation=    -20.22570985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82066446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14045660     iterations=     7 aa     -1.06168        0.256956         1.82709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58103029     iterations=    15 aa     0.869311       -0.452555         1.27165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98147780     iterations=    12 aa     0.104449         1.43956       -0.775068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32397164     iterations=    14 aa    -0.604103        -2.26534         1.38462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17324496     iterations=    13 aa    -0.842521       -0.949721       -0.187026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21866067     iterations=    14 aa     0.878801        -2.40027         2.18369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41631626     iterations=    17 aa     -1.71314         2.24188        -1.48265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11124198     iterations=     8 aa     -1.05416        -2.05441        -1.76915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36275436     iterations=    10 aa      1.95910        0.947897E-01     2.23184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40288835     iterations=    11 aa     -1.38387       -0.650870        0.977363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13353270     iterations=    10 aa      1.39046         1.85107        -1.62126    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82066446     iterations=    18 aa     -1.12977       -0.640772         2.38947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14779867     iterations=    13 aa     0.389360        0.725781       -0.175031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11124198     iterations=     7 aa     -1.17582        0.623911        0.298895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36275436     iterations=     7 aa      1.95768        0.872052        -1.80966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56383488     iterations=    11 aa     0.894023       -0.840793         2.77359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72577651     iterations=    25 aa      1.52496       -0.900787         3.17328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91032804     iterations=    10 aa    -0.371109         2.13574        -1.35493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28535340     iterations=     7 aa    -0.783354        -1.06483       -0.987747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36275436     iterations=     8 aa      1.91141       -0.216448E-01     2.15649    
guidesymopt> BEST orientation guidesym value     -20.82066446     for aa      1.285245718        -1.752420388       -0.1399135079     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9031843     RMS=    0.7464176735E-02
guidesymcheck> mean and sd:         0.4425011096        0.3998754341 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6435538760        1.6435538760       -3.3910294504
      30        2.2804140653        2.2804140653       -3.3758163432
guidesymcheck> suggest replacing atom       30 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20101 E=     -119.9036442699 steps=   56 RMS= 0.71463E-02                               t=     1229.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20102 E=     -119.4791967845 steps=   93 RMS= 0.59366E-02                               t=     1229.5
guidesymcheck> mean and sd:         0.4037522750        0.2785262714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20103 E=    -119.467337393652     steps=   80 RMS= 0.77607E-02 Markov E=    -119.903184252728     t=     1229.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20104 E=    -119.892224631937     steps=  111 RMS= 0.72849E-02 Markov E=    -119.903184252728     t=     1229.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.37186070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75941801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59595031     iterations=    19 aa     -2.06202        0.599599        0.489605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28985496     iterations=     9 aa     0.269760       -0.784919       -0.410500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18491967     iterations=    11 aa     0.153320        0.829931       -0.263412    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41831687     iterations=    10 aa     0.621259         1.63676       -0.735998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05524921     iterations=     8 aa     -2.65289        -1.25193        0.517470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64526696     iterations=    13 aa      2.31660        0.805917E-01   -0.811125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41831687     iterations=    11 aa    -0.157122        -1.45016       -0.394926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27128573     iterations=     7 aa    -0.399548         1.38634       -0.871835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34863533     iterations=    19 aa      1.48129        -2.12206         1.60187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64526696     iterations=    12 aa    -0.220251E-01    -1.04484         1.40957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27128573     iterations=    11 aa    -0.412422        -1.96142        -1.41306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59595031     iterations=    15 aa      1.06053        0.999991         2.54748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32637856     iterations=    22 aa      1.67052        0.383860        0.639789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41085746     iterations=     9 aa     0.710412E-01    -3.06888       -0.814866E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03622872     iterations=     9 aa     -1.10436        0.520371        -1.34694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33125585     iterations=     8 aa     0.579719       -0.605477       -0.884567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64526696     iterations=    21 aa     0.156950E-01     2.33094        0.847002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30702041     iterations=    11 aa     -1.60997       -0.680598E-01    -2.34139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64526696     iterations=    15 aa     -1.04230        0.908908        -2.67694    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75941801     iterations=    17 aa     -1.09305        0.797755E-01     1.44967    
guidesymopt> BEST orientation guidesym value     -20.75941801     for aa     -1.093047872        0.7977546703E-01     1.449668676     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8922246     RMS=    0.7284856432E-02
guidesymcheck> mean and sd:         0.4589559586        0.3135900554 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4245107283        1.4245107283       -3.3203538684
guidesymcheck> mean and sd:         0.4879893879        0.3995602811 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8057481814        2.2766799542       -3.5119324198
      30        2.2683999616        3.2794058225       -2.9147216550
guidesymcheck> suggest replacing atom       30 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20105 E=     -118.8892336025 steps=   50 RMS= 0.78731E-02                               t=     1229.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20106 E=     -119.6423082400 steps=   71 RMS= 0.79194E-02                               t=     1229.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20107 E=    -119.846426280451     steps=  114 RMS= 0.73433E-02 Markov E=    -119.892224631937     t=     1229.8
guidesymopt> initial guidesym value for identity orientation=    -20.14825292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71586893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80563942     iterations=     7 aa     -2.03261        0.439458        0.571652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23753896     iterations=     8 aa     0.830195E-01    0.632754        -1.65018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25009553     iterations=    14 aa      2.65702        -1.53840        0.160766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24548843     iterations=     8 aa     0.971902        -1.61765       -0.495376    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16963007     iterations=    12 aa     -2.79236        0.704907E-01    0.890080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16963007     iterations=    12 aa    -0.886110       -0.363885        -2.83069    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35968555     iterations=    11 aa     -1.20097       -0.156149E-01    -2.10050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12498161     iterations=    11 aa    -0.771457        0.667271         1.68772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08053992     iterations=    13 aa    -0.252820        -1.03602       -0.911608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16963007     iterations=    13 aa     -1.39934         2.07975        0.236474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61506310     iterations=    16 aa    -0.386096       -0.777517        0.500267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15220030     iterations=    11 aa     -1.43750         1.23259         2.21059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77375843     iterations=    14 aa     0.292554       -0.958116        -1.01574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61506310     iterations=    11 aa     0.384938       -0.974893         2.04518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71586893     iterations=     6 aa     -2.21805       -0.283876       -0.491376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23304964     iterations=    10 aa      2.08855        -2.01669       -0.246539E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30303324     iterations=    12 aa     0.807808        -1.38674        0.954234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61506310     iterations=    15 aa     -1.66906         2.15523         1.22639    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18608594     iterations=    17 aa      1.98483        0.824606        -1.90410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00527359     iterations=     9 aa     -1.49107       -0.604439         1.21168    
guidesymopt> BEST orientation guidesym value     -20.80563942     for aa     -2.032611412        0.4394584264        0.5716515980     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8464263     RMS=    0.7343275325E-02
guidesymcheck> mean and sd:         0.4560323688        0.3101744128 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4669802998        0.3549682373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.2232628197        3.3557863090       -3.5268766684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20108 E=    -119.129139136578     steps=   94 RMS= 0.67596E-02 Markov E=    -119.846426280451     t=     1229.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20109 E=    -120.312221113665     steps=  139 RMS= 0.79614E-02 Markov E=    -119.846426280451     t=     1229.9
guidesymopt> initial guidesym value for identity orientation=    -20.00945795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40548012    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99232215     iterations=    14 aa     0.747781         1.97403         1.49296    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40548012     iterations=    12 aa     -2.41258       -0.254244       -0.873197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23023029     iterations=     8 aa      1.36614         1.30211        -1.22157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82027418     iterations=     8 aa    -0.976279        -1.61145       -0.607571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98326265     iterations=    10 aa      1.27750        -2.72152        0.800273E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11949289     iterations=     9 aa    -0.824072        -2.72810       -0.645342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99232215     iterations=    14 aa    -0.258505        -1.72024         2.13845    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51618316     iterations=    14 aa      1.52475        -1.56419       -0.111184    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66167608     iterations=    11 aa     0.593030       -0.959128       -0.579577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32868084     iterations=     9 aa    -0.960771       -0.654680       -0.942654    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66167608     iterations=    20 aa     -1.89491        0.788556        0.374081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02899612     iterations=    12 aa    -0.813413        0.576655         1.90264    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66167608     iterations=    15 aa      1.20860        0.701126E-01     1.33253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05079538     iterations=     9 aa      1.38080         1.19962         1.23977    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66167608     iterations=    19 aa     0.464425        -1.04810       -0.822555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05894663     iterations=     7 aa    -0.701585         1.09776        0.296726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22115074     iterations=     9 aa    -0.718353         1.96061        0.402462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05894663     iterations=     8 aa      2.03580       -0.409281         1.30457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02899612     iterations=    17 aa    -0.644316        0.682162         1.54111    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66167608     iterations=     9 aa      1.13496         1.05274         2.47652    
guidesymopt> BEST orientation guidesym value     -20.66167608     for aa      1.134957256         1.052743785         2.476522716     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3122211     RMS=    0.7961392674E-02
guidesymcheck> mean and sd:         0.4827935246        0.3817206277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6303377218        1.6303377218       -3.5088838652
guidesymcheck> mean and sd:         0.4730941096        0.3717842847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8556367724        3.2017636680       -3.3782177536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20110 E=    -119.984679724521     steps=   83 RMS= 0.73457E-02 Markov E=    -120.312221113665     t=     1230.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20111 E=    -118.140107074931     steps=   79 RMS= 0.72461E-02 Markov E=    -120.312221113665     t=     1230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20112 E=    -118.862642348445     steps=  117 RMS= 0.72930E-02 Markov E=    -120.312221113665     t=     1230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20113 E=    -120.622891936884     steps=   71 RMS= 0.78399E-02 Markov E=    -120.312221113665     t=     1230.2
guidesymopt> initial guidesym value for identity orientation=    -20.13907867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18254810    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40431762     iterations=    21 aa     -1.97049       -0.429902       -0.820968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48592158     iterations=    10 aa    -0.349550        0.987072         1.75045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99603419     iterations=     8 aa      1.13798         2.69008        0.861312    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08845721     iterations=     8 aa    -0.637922       -0.609928        -1.24925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10896364     iterations=    14 aa     -1.32277        -2.39641        0.276989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28148174     iterations=    13 aa      1.90813        -1.59689        -1.47828    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61326090     iterations=    16 aa      2.26076         1.15475         1.27706    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10896364     iterations=    10 aa     0.421519       -0.470873        -2.80840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03749447     iterations=     9 aa    -0.891497         1.19461        -1.62682    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62333010     iterations=    13 aa     -1.18008        -2.31615        -1.13625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03749447     iterations=     6 aa     -1.28651       -0.155184        0.135954    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90773752     iterations=     7 aa    -0.199078        -1.30134        -1.86813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08187875     iterations=    11 aa     -2.17066        -1.86775       -0.533575E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37940871     iterations=    16 aa      2.44030       -0.248253        -1.26890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94372338     iterations=    13 aa     -1.20823        -1.26177        0.586132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87485102     iterations=     8 aa      1.42561         1.33309        0.632096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99130255     iterations=    12 aa     -1.83595         1.16921       -0.625376    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90773752     iterations=    19 aa     -1.31240         1.57351       -0.268582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48592158     iterations=     9 aa      1.11481       -0.276298        -2.20472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37940871     iterations=    11 aa     -2.65855         1.03554         1.58723    
guidesymopt> BEST orientation guidesym value     -20.90773752     for aa     -1.312396074         1.573509899       -0.2685815923     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6228919     RMS=    0.7839916131E-02
guidesymcheck> mean and sd:         0.4471540372        0.3806051164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4501644231        0.3593485804 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20114 E=    -120.622445168018     steps=   66 RMS= 0.65929E-02 Markov E=    -120.622891936884     t=     1230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20115 E=    -120.553597537452     steps=   86 RMS= 0.68321E-02 Markov E=    -120.622445168018     t=     1230.3
guidesymopt> initial guidesym value for identity orientation=    -20.30079073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34486141    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53394201     iterations=    16 aa    -0.375222       -0.929966        0.246328    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75570146     iterations=    12 aa     0.104552        -2.32022        0.667615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30525194     iterations=     8 aa     0.839050        0.482755        0.248530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46301102     iterations=    10 aa    -0.146895        -1.78487       -0.876162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37146785     iterations=    15 aa    -0.840616         2.23780         1.48607    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79333837     iterations=    20 aa      2.32281       -0.522055        0.469402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17795985     iterations=    14 aa    -0.810076        -1.79913         2.13715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58408060     iterations=    15 aa     0.234700        -1.24643        0.353219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75570146     iterations=     7 aa      1.10088       -0.134237        -2.03233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18434331     iterations=    11 aa    -0.785527        -1.11181         2.16857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58408060     iterations=    13 aa     -1.07891         1.64270        0.809050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21727768     iterations=     8 aa     0.456689        -1.76024         2.48987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58408060     iterations=     9 aa     0.723453E-01     1.87979       -0.274499E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34486141     iterations=    12 aa    -0.517976         3.01883       -0.124933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38640469     iterations=     7 aa      1.42635        0.670037E-01   -0.429361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42408725     iterations=    13 aa     0.892368        0.247108E-01     1.50874    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29535070     iterations=    11 aa      1.73339        0.818318        0.684640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17795985     iterations=     8 aa     0.704174         2.16144         2.07008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75570146     iterations=    11 aa     -2.46008        0.177499E-01    -1.00637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58408060     iterations=     7 aa      1.88027         1.04202        -1.35738    
guidesymopt> BEST orientation guidesym value     -20.79333837     for aa      2.322808895       -0.5220546080        0.4694016560     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5535975     RMS=    0.6832148459E-02
guidesymcheck> mean and sd:         0.4866948036        0.3604151653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4744979781        0.3370449784 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20116 E=    -120.195519943494     steps=   62 RMS= 0.79121E-02 Markov E=    -120.553597537452     t=     1230.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20117 E=    -120.072253455920     steps=   83 RMS= 0.68224E-02 Markov E=    -120.553597537452     t=     1230.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20118 E=    -118.807316303272     steps=  128 RMS= 0.66936E-02 Markov E=    -120.553597537452     t=     1230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20119 E=    -119.286815973133     steps=  161 RMS= 0.75583E-02 Markov E=    -120.553597537452     t=     1230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20120 E=    -120.552526431127     steps=   51 RMS= 0.63767E-02 Markov E=    -120.553597537452     t=     1230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20121 E=    -119.232118281280     steps=   93 RMS= 0.70556E-02 Markov E=    -120.552526431127     t=     1230.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20122 E=    -120.328401979854     steps=   63 RMS= 0.76390E-02 Markov E=    -120.552526431127     t=     1230.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20123 E=    -119.650916545132     steps=  171 RMS= 0.72616E-02 Markov E=    -120.552526431127     t=     1230.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20124 E=    -120.557049219468     steps=   62 RMS= 0.68190E-02 Markov E=    -120.552526431127     t=     1230.9
guidesymopt> initial guidesym value for identity orientation=    -20.31116362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37661829    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41465901     iterations=     9 aa      2.77733        0.206123        0.510411    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39853403     iterations=    12 aa     -1.50764        0.423646         1.23329    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49256112     iterations=    12 aa     0.320024         2.20146        0.238186    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75860946     iterations=    15 aa      1.58664       -0.400065         2.22030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75860946     iterations=    14 aa     -1.15103       -0.830463        -1.59450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49256112     iterations=    17 aa     -1.26240        0.248211        -2.53740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17470313     iterations=     7 aa     0.377965         1.29296       -0.278492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07953588     iterations=    12 aa     0.386150        -1.99736         1.58441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51959566     iterations=    24 aa     -1.83165        -1.67706         1.25278    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32749040     iterations=    12 aa    -0.148033        0.191135E-01     2.14608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17470313     iterations=    12 aa      1.94085       -0.981751         1.62239    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91847699     iterations=    15 aa    -0.841546       -0.777597         2.47319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19533061     iterations=    13 aa     0.264921         1.96780        -2.58216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18971121     iterations=     8 aa      1.29488        -1.29765        0.897473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75848633     iterations=    16 aa      1.13097       -0.329259        -2.31026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16829288     iterations=     9 aa      1.25019        -1.74286         1.74261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51959566     iterations=     5 aa     0.722873       -0.710770       -0.606524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60554667     iterations=     9 aa     0.591776        -1.02721         1.93099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18971121     iterations=     9 aa     -1.30898        0.829688         1.37748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18971121     iterations=     8 aa     -1.54141        -1.28368        -1.45274    
guidesymopt> BEST orientation guidesym value     -20.91847699     for aa    -0.8415461718       -0.7775974907         2.473191848     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5570492     RMS=    0.6819008141E-02
guidesymcheck> mean and sd:         0.4624322739        0.3658751735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7013564472        1.7013564472       -3.2496197694
guidesymcheck> mean and sd:         0.4489494405        0.3536353447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5798689990        1.7502544560       -3.0443732400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20125 E=    -119.234490723990     steps=   77 RMS= 0.75051E-02 Markov E=    -120.557049219468     t=     1230.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20126 E=    -120.551373540368     steps=   55 RMS= 0.75544E-02 Markov E=    -120.557049219468     t=     1231.0
guidesymopt> initial guidesym value for identity orientation=    -20.32713824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39257384    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42756390     iterations=     8 aa     -1.15303        -2.66449       -0.642702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35545775     iterations=    22 aa    -0.315866         1.98057         2.20277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17603035     iterations=     7 aa    -0.726079        -1.66837       -0.836893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39257384     iterations=    12 aa     0.507651E-03   -0.873159E-01    -1.48582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90860375     iterations=    15 aa     -1.34058         1.01730       -0.239630    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97468755     iterations=    13 aa    -0.864676       -0.671705         2.30321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34387127     iterations=     9 aa      1.07601       -0.427035        -1.36575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83354506     iterations=    16 aa     0.893624       -0.637252        0.918058E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31871022     iterations=    13 aa    -0.921329E-01    0.790623E-01     1.03938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45894476     iterations=    18 aa     -2.24861       -0.268422        0.617009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71117373     iterations=     9 aa     -1.21986         1.60923        0.860937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70006295     iterations=    12 aa    -0.626462        0.929336         2.19963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34387127     iterations=     8 aa     -2.01704         1.00260       -0.983910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70006295     iterations=    22 aa     -1.00523        -2.02452        0.152523    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97468755     iterations=    18 aa      1.09446         1.02394        -3.23681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14090535     iterations=    11 aa     -2.15476       -0.357460        -1.73029    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97468755     iterations=     9 aa     -1.91965        -2.25115        -1.32293    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97468755     iterations=    12 aa     0.485949        -2.38253       -0.773854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71117373     iterations=    11 aa      1.56206       -0.389439         2.23074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39257384     iterations=    15 aa      2.79600         1.47248       -0.121308    
guidesymopt> BEST orientation guidesym value     -20.97468755     for aa      1.094463756         1.023937657        -3.236814857     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5513735     RMS=    0.7554382293E-02
guidesymcheck> mean and sd:         0.4566192775        0.3700640111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6708225392        1.6708225392       -3.2806222762
guidesymcheck> mean and sd:         0.4409315107        0.3603821293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7624170256        1.9393868048       -3.0478469286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20127 E=    -120.460247402850     steps=   85 RMS= 0.69617E-02 Markov E=    -120.551373540368     t=     1231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20128 E=    -119.646227039592     steps=   93 RMS= 0.77996E-02 Markov E=    -120.551373540368     t=     1231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20129 E=    -120.380292246322     steps=   70 RMS= 0.71195E-02 Markov E=    -120.551373540368     t=     1231.2
guidesymopt> initial guidesym value for identity orientation=    -20.26341818    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62646005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21595255     iterations=     9 aa      1.36289        -1.53546        0.926115    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05445581     iterations=     7 aa     0.531370         1.02072        -2.27558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62646005     iterations=    20 aa     -2.50410        0.146421       -0.968761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94031516     iterations=    12 aa      2.24879       -0.501458        0.375876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71896906     iterations=    17 aa      1.15269       -0.152380         1.04097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31485420     iterations=     9 aa     0.150267        -1.86378       -0.372785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05486236     iterations=     7 aa    -0.694404        -2.50997        -1.73143    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05445581     iterations=    11 aa      2.32055       -0.348818        0.688394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37117539     iterations=     8 aa      2.21469       -0.950849        -1.01127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62646005     iterations=    20 aa     -1.62746        -1.60812       -0.171492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94031516     iterations=    10 aa      1.65098        -1.57638       -0.191334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71896906     iterations=    15 aa      2.43758         1.63814        -1.74481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36780179     iterations=    14 aa     -1.84532        0.999349       -0.988164E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38641369     iterations=     9 aa     -1.12429        -1.44310        0.993426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62646005     iterations=     9 aa     -1.67753        -1.55934       -0.203197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62646005     iterations=    20 aa     0.145264        0.877460        0.866739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34468744     iterations=    13 aa    -0.118197        0.436764        -1.20160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40288425     iterations=    16 aa     0.166605        0.109001        -2.75260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40288425     iterations=    15 aa    -0.691749E-01    0.124152        0.240348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47298455     iterations=    15 aa     0.190846       -0.103943         1.05287    
guidesymopt> BEST orientation guidesym value     -21.05445581     for aa      2.320545727       -0.3488183743        0.6883944247     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3802922     RMS=    0.7119507502E-02
guidesymcheck> mean and sd:         0.3915774377        0.2720896078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4841581276        1.4841581276       -3.4038656185
guidesymcheck> mean and sd:         0.4195879523        0.3183778792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20130 E=    -119.230442731778     steps=  128 RMS= 0.52570E-02 Markov E=    -120.380292246322     t=     1231.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20131 E=    -118.777029525095     steps=   91 RMS= 0.75770E-02 Markov E=    -120.380292246322     t=     1231.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20132 E=    -119.429914435020     steps=   94 RMS= 0.70470E-02 Markov E=    -120.380292246322     t=     1231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20133 E=    -119.442350412938     steps=   94 RMS= 0.73409E-02 Markov E=    -120.380292246322     t=     1231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20134 E=    -120.161510464230     steps=   90 RMS= 0.65500E-02 Markov E=    -120.380292246322     t=     1231.5
guidesymopt> initial guidesym value for identity orientation=    -20.57938754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64895851    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85610136     iterations=    22 aa     0.217221        -1.19467         2.19947    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90264496     iterations=    12 aa     -2.51341        0.636405        -1.08483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79963335     iterations=    11 aa     0.360962         2.22988        0.496923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79963335     iterations=     6 aa     0.601948       -0.988671         2.11909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79044656     iterations=     9 aa     0.630347         1.86370        0.277639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72363958     iterations=    18 aa     -1.69937         1.37793        0.295774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79963335     iterations=    15 aa     0.802566E-01     2.28707        0.628372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81326562     iterations=     6 aa     0.756264        0.681719       -0.531456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79963335     iterations=    16 aa     0.117948        -1.00488         1.34891    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31757748     iterations=    12 aa    -0.290253        0.912913       -0.869276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48015040     iterations=     8 aa     0.199738        0.492811         2.11764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90264496     iterations=    11 aa    -0.476371        0.939621         2.08550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75788877     iterations=     9 aa     -1.22590        -1.09203        0.848628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64385243     iterations=    12 aa    -0.416194E-01     2.12593         1.04571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64895851     iterations=    11 aa     -3.00571        0.687724        0.110086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33507633     iterations=     8 aa      1.73399         1.07551         2.05564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75788877     iterations=    10 aa      1.22350         1.07646        0.842534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60442340     iterations=     7 aa    -0.470457        -2.04102         2.31515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79963335     iterations=    29 aa      2.47076       -0.738741        -1.22505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60442340     iterations=     7 aa      1.53864        0.945320         1.13049    
guidesymopt> BEST orientation guidesym value     -21.31757748     for aa    -0.2902527542        0.9129129290       -0.8692764255     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1615105     RMS=    0.6550005410E-02
guidesymcheck> mean and sd:         0.4089161810        0.3300817728 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4251185926        1.4251185926       -3.2125508340
      19        1.4855795408        1.4855795408       -3.4302324865
guidesymcheck> suggest replacing atom       19 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20135 E=     -119.6728922162 steps=  106 RMS= 0.64666E-02                               t=     1231.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20136 E=     -118.8200871766 steps=   92 RMS= 0.67262E-02                               t=     1231.6
guidesymcheck> mean and sd:         0.4109865719        0.3204267944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5613057860        2.0320394520       -3.6977242383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20137 E=    -119.963920988779     steps=   82 RMS= 0.62491E-02 Markov E=    -120.161510464230     t=     1231.7
guidesymopt> initial guidesym value for identity orientation=    -20.25359387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62745227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30189041     iterations=     8 aa     0.195748        0.290060         1.84452    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62745227     iterations=    12 aa     0.453260        0.756719        0.160093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65010742     iterations=    21 aa      1.11187       -0.927626         2.83200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62745227     iterations=     9 aa     -1.12897        -1.96113        0.109680    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65010742     iterations=    11 aa      1.00224       -0.965085         2.71855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51300406     iterations=     8 aa     -1.70927       -0.529713        0.189629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56191521     iterations=    11 aa     0.282218        0.519965        -2.93208    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77899446     iterations=    20 aa     -1.62278         1.94190        -1.45282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31179995     iterations=    16 aa     0.500597       -0.293194         2.75207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59665155     iterations=     7 aa      1.12801        0.102877         1.42902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39807925     iterations=     8 aa     -1.19079       -0.719611        0.306608E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41689708     iterations=    13 aa     0.176963       -0.146511         1.31399    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77899446     iterations=    35 aa     -1.89519       -0.853179       -0.628242E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41689708     iterations=    12 aa    -0.134095E-01   -0.215913       -0.561103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59665155     iterations=     7 aa    -0.791138         2.02279       -0.584549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38784853     iterations=     9 aa     -1.88376        0.835742         1.19371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47137457     iterations=     9 aa      2.27904       -0.567053       -0.692035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59665155     iterations=    24 aa    -0.729602         2.05379       -0.620271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36934156     iterations=    14 aa     -1.57485       -0.444724        -1.11913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30189041     iterations=    12 aa     -2.62242        -1.12881        0.152817    
guidesymopt> BEST orientation guidesym value     -20.77899446     for aa     -1.622781859         1.941898686        -1.452819324     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9639210     RMS=    0.6249105583E-02
guidesymcheck> mean and sd:         0.4761980331        0.3836094498 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4867235345        0.3933759907 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20138 E=    -119.726846132636     steps=   74 RMS= 0.52752E-02 Markov E=    -119.963920988779     t=     1231.8
guidesymopt> initial guidesym value for identity orientation=    -20.28810907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45876951    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84044849     iterations=    14 aa    -0.885615       -0.172877       -0.511094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54977484     iterations=    10 aa    -0.397725         2.69796        0.310985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69265547     iterations=    11 aa    -0.545164        -1.06482       -0.416023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69265547     iterations=     6 aa     0.152527         1.95522        0.208926    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84044849     iterations=    18 aa    -0.868458       -0.228108       -0.391744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54853249     iterations=    22 aa      1.83294       -0.906171         1.35640    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61066623     iterations=    12 aa     -1.11106         1.27777        -1.56498    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53135833     iterations=    13 aa      2.36771        0.866205         1.21369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32020582     iterations=     9 aa     0.640287        -1.96058         1.27076    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53135833     iterations=    17 aa     -1.09182       -0.889078E-01     1.68218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32020582     iterations=    16 aa    -0.379615         1.41208         1.50634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54853249     iterations=     8 aa     -2.17077       -0.716336        -1.76981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77038518     iterations=     9 aa      2.52923        -1.15039        0.829666E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73166992     iterations=    13 aa     0.684927        0.609238       -0.106276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01684883     iterations=    11 aa     0.113775         1.25509         1.81722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78387229     iterations=     7 aa     -2.26868       -0.990014         1.23317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77038518     iterations=    11 aa    -0.256369        0.266027       -0.425637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89030298     iterations=     9 aa    -0.637597         2.12469         1.03585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51890219     iterations=    11 aa     0.973231        0.257796        -2.01483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73166992     iterations=    16 aa     -2.32896       -0.192874       -0.743707    
guidesymopt> BEST orientation guidesym value     -21.53135833     for aa      2.367713876        0.8662050641         1.213686258     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7268461     RMS=    0.5275227935E-02
guidesymcheck> mean and sd:         0.3433251236        0.2816171727 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.2313319579        1.2313319579       -3.2832568906
      17        1.3339551349        1.3339551349       -3.8297796467
guidesymcheck> suggest replacing atom       17 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20139 E=     -119.4144324677 steps=  156 RMS= 0.57968E-02                               t=     1231.9
guidesymcheck> suggest replacing atom       20 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20140 E=     -118.9547666561 steps=   75 RMS= 0.68231E-02                               t=     1231.9
guidesymcheck> mean and sd:         0.3446605074        0.3015507917 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8946665852        3.2286217201       -3.4756305306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20141 E=    -119.754980944019     steps=  135 RMS= 0.73198E-02 Markov E=    -119.726846132636     t=     1232.0
guidesymopt> initial guidesym value for identity orientation=    -20.12633914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37553039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58934465     iterations=    17 aa     -1.16608       -0.384283        -1.59747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37553039     iterations=     8 aa     0.102961       -0.949348E-01    -1.31746    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80097635     iterations=     9 aa      2.07896       -0.986381        0.355255    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80097635     iterations=    18 aa    -0.561707        0.660359       -0.154402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58934465     iterations=    10 aa      1.06902         1.76947       -0.233551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71424267     iterations=    11 aa     0.967491        0.850606         2.21737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71424267     iterations=    13 aa    -0.366903         2.29512       -0.995180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13390864     iterations=    11 aa      1.26225         1.64348        -1.81887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26758602     iterations=    19 aa      1.78799         2.81832       -0.520837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60549770     iterations=    25 aa     0.943509        -2.25735         1.05717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37553039     iterations=    11 aa     -1.97240        -2.34244        0.162989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60753325     iterations=    11 aa     -2.08057       -0.337764       -0.292594    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26758602     iterations=     9 aa    -0.748197         2.92970       -0.588113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60753325     iterations=    12 aa     0.957440       -0.857234        -2.01669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21736020     iterations=     8 aa    -0.609978E-01   -0.302735         1.11399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74780696     iterations=    16 aa      1.03436         1.87181        0.206649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46242251     iterations=    15 aa    -0.171794         2.42711        0.504898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08916431     iterations=     8 aa    -0.105750         1.48465       -0.535235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13390864     iterations=     5 aa     -1.46101        0.862549        0.616641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60549770     iterations=    21 aa    -0.907195        -2.01851        0.226297    
guidesymopt> BEST orientation guidesym value     -20.80097635     for aa      2.078957102       -0.9863810928        0.3552547585     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7549809     RMS=    0.7319810957E-02
guidesymcheck> mean and sd:         0.4667296469        0.3776478516 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.7199497566        1.7199497566       -3.6413544292
      29        1.7199570845        1.7199570845       -3.7259342773
guidesymcheck> suggest replacing atom       29 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20142 E=     -118.9190293305 steps=   90 RMS= 0.66899E-02                               t=     1232.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20143 E=     -118.0462752411 steps=   53 RMS= 0.78509E-02                               t=     1232.1
guidesymcheck> mean and sd:         0.4221274487        0.2871314245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20144 E=    -117.422393964397     steps=   96 RMS= 0.76966E-02 Markov E=    -119.754980944019     t=     1232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20145 E=    -119.478537451524     steps=  104 RMS= 0.79849E-02 Markov E=    -119.754980944019     t=     1232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20146 E=    -120.147942462077     steps=  125 RMS= 0.78690E-02 Markov E=    -119.754980944019     t=     1232.3
guidesymopt> initial guidesym value for identity orientation=    -19.87746722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49271807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28908216     iterations=     6 aa      1.34836        0.728630         2.50696    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82500002     iterations=    13 aa     0.731809        -2.15637       -0.399004    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82500002     iterations=     7 aa     -1.24640        -2.26170        -1.15784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34754020     iterations=    15 aa     -2.80813        -1.01478        0.204200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66109082     iterations=    15 aa     0.751403       -0.724112       -0.407201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66109082     iterations=    13 aa     0.575998E-01     2.37098        -1.17325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60627645     iterations=    13 aa     -2.49473        0.580971        -1.17222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34754020     iterations=    27 aa     -1.87346         2.29202       -0.141337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60627645     iterations=    12 aa     0.603728        0.688951       -0.215333    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66109082     iterations=     9 aa     -2.04414        0.572433        0.322186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55091522     iterations=     9 aa      2.19922        0.493857        -1.72677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28908216     iterations=    17 aa      1.33389        0.923799         2.67282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27018150     iterations=    13 aa     -1.89163       -0.146687         2.25357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34754020     iterations=     9 aa     -1.81948         2.33767       -0.147706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37093341     iterations=    12 aa      1.37085        0.193289       -0.568125E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34754020     iterations=    13 aa     0.192026       -0.628790E-01    0.155792    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82500002     iterations=    27 aa      1.63983        -1.53936        0.125381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34754020     iterations=    12 aa     -2.56390        -1.58413        0.247918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55091522     iterations=    11 aa    -0.976452E-01     1.80345        0.111873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30258269     iterations=    10 aa      1.62087        0.300168       -0.220970    
guidesymopt> BEST orientation guidesym value     -20.82500002     for aa     0.7318093670        -2.156370374       -0.3990041566     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1479425     RMS=    0.7869048794E-02
guidesymcheck> mean and sd:         0.4623661916        0.3668891247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9612845016        1.9612845016       -3.7024057406
guidesymcheck> mean and sd:         0.4478550401        0.3372517742 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.4786652176        1.5376916642       -3.6460554725
      30        1.6570178090        2.1820960524       -3.3533034331
guidesymcheck> suggest replacing atom       30 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20147 E=     -120.2498386645 steps=   93 RMS= 0.69156E-02                               t=     1232.4
guidesymcheck> suggest replacing atom       17 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20148 E=     -118.3152927160 steps=   88 RMS= 0.54617E-02                               t=     1232.5
guidesymcheck> new minimum improves the energy from     -120.1479425     to     -120.2498387    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20149 E=    -119.061365805033     steps=  106 RMS= 0.53538E-02 Markov E=    -120.249838664457     t=     1232.5
guidesymopt> initial guidesym value for identity orientation=    -19.90844517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70993910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24117819     iterations=    11 aa     0.107267       -0.766134        0.380261    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70993910     iterations=    11 aa    -0.265349       -0.954789        0.680483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13430231     iterations=     9 aa      2.42402         2.00130       -0.221832    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70993910     iterations=     9 aa    -0.813978E-01    -1.01594         1.02964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59915101     iterations=     6 aa     0.976721        0.296256        -1.20198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50674496     iterations=    14 aa      1.58364        -1.03458         1.18598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25767765     iterations=     8 aa    -0.314916         2.09320         1.95472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52588402     iterations=    14 aa     -1.30341         2.72485        -1.35147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26709807     iterations=     9 aa    -0.936453         1.57979        -1.57291    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17465636     iterations=    11 aa      1.03129         2.55870       -0.451393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63291335     iterations=     9 aa     -2.61723        0.519563        -1.05472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63291335     iterations=    15 aa     -2.54313         1.22391        -1.18413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52588402     iterations=    10 aa     0.594500        0.621976        0.298387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26709807     iterations=     8 aa      1.55469       -0.177797       -0.192232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19213763     iterations=     9 aa    -0.202821       -0.794302        -1.52513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32602800     iterations=    15 aa      1.35833       -0.834284        -1.24748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26209680     iterations=    12 aa     0.817712        0.134661E-01    0.949479    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50674496     iterations=    11 aa      2.41369        0.690860         2.12477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70301217     iterations=     7 aa     0.886122         2.45265        -1.45392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59915101     iterations=    11 aa     -2.32522       -0.294909       -0.887668    
guidesymopt> BEST orientation guidesym value     -20.70993910     for aa      2.174881488        -1.795578936        -1.484404106     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2498387     RMS=    0.5353777279E-02
guidesymcheck> mean and sd:         0.4653152332        0.2855293971 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4673834833        0.3223850945 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.6198207179        2.3381819298       -3.4899569470
       9        1.6272416654        1.7801669299       -2.8170603531
guidesymcheck> suggest replacing atom        9 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20150 E=     -119.7780666499 steps=   53 RMS= 0.72347E-02                               t=     1232.6
guidesymcheck> suggest replacing atom       36 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20151 E=     -119.2289912039 steps=  101 RMS= 0.74765E-02                               t=     1232.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20152 E=    -119.297948081032     steps=  105 RMS= 0.79116E-02 Markov E=    -120.249838664457     t=     1232.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20153 E=    -120.251159467056     steps=   74 RMS= 0.60830E-02 Markov E=    -120.249838664457     t=     1232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20154 E=    -119.410589937969     steps=  107 RMS= 0.65865E-02 Markov E=    -120.251159467056     t=     1232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20155 E=    -120.004035311368     steps=   99 RMS= 0.58746E-02 Markov E=    -120.251159467056     t=     1232.9
guidesymopt> initial guidesym value for identity orientation=    -20.00021495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53857641    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65720475     iterations=    23 aa     0.152360         1.09896        -1.96334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99216778     iterations=     9 aa      1.93984        0.641996        0.320712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53857641     iterations=    11 aa     0.265693       -0.959985       -0.780474    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65720475     iterations=    11 aa      2.21440         1.20520         1.13411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35301849     iterations=    14 aa      2.60915        0.709981        0.707383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07937248     iterations=    12 aa     -1.06206       -0.894794        0.674298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35301849     iterations=     8 aa     0.119589        -2.65329       -0.620970    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88399564     iterations=    11 aa      1.75436       -0.401439         1.23597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38881477     iterations=     7 aa     0.254658        -1.74369        0.169543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08502507     iterations=    10 aa     0.994499        -1.58737        -1.59704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58245079     iterations=     7 aa     -1.17381        0.683756        -2.62664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38881477     iterations=    10 aa      1.26633        -1.38610         1.01470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09977947     iterations=     8 aa     -1.54047        0.755342        0.598400    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65720475     iterations=    13 aa     0.759485        -2.17218       -0.642230    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65553889     iterations=    16 aa     -2.39036        0.486869        -1.17172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54270690     iterations=    13 aa     -1.64271        -1.56972       -0.450774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18498613     iterations=    10 aa     -1.10717         2.40083        -1.60429    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71395421     iterations=    12 aa    -0.707919         2.15346       -0.852282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54270690     iterations=    11 aa     -1.84638        -1.36996       -0.579848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58245079     iterations=    19 aa     -1.90134         1.88610         1.36212    
guidesymopt> BEST orientation guidesym value     -20.71395421     for aa    -0.7079193443         2.153459260       -0.8522824906     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0040353     RMS=    0.5874641070E-02
guidesymcheck> mean and sd:         0.4799803236        0.3593734089 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4676703648        0.3533264381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20156 E=    -119.556467449726     steps=  136 RMS= 0.76686E-02 Markov E=    -120.004035311368     t=     1233.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20157 E=    -120.583971981380     steps=  124 RMS= 0.66343E-02 Markov E=    -120.004035311368     t=     1233.1
guidesymopt> initial guidesym value for identity orientation=    -20.25699106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57625273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35577361     iterations=    13 aa    -0.100385        0.385276        0.273076    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90900389     iterations=     9 aa     0.951622       -0.936650         2.26870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64085880     iterations=    14 aa     0.149616        -1.70183       -0.102020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39061007     iterations=     8 aa     0.928681        -1.35412        0.219507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34982730     iterations=     8 aa     -1.99156         1.08360        -1.00059    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00936708     iterations=    13 aa    -0.952977       -0.779827         2.46093    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00936708     iterations=    25 aa      1.97421        -1.05728        0.191666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26699679     iterations=     7 aa    -0.343632        0.558732        -2.98828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32863547     iterations=     7 aa    -0.109162        0.828934E-01     2.67329    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00936708     iterations=    14 aa    -0.690307E-01     1.01413        -1.54227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73944198     iterations=     9 aa      2.26018       -0.862504        -1.01393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97203243     iterations=    13 aa     -2.46287        0.754597E-01    -1.01927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22175860     iterations=    10 aa     0.498656E-01     3.02669        0.951547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47174848     iterations=    11 aa      1.92236       -0.451033       -0.391010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45388484     iterations=    12 aa     -2.08622        -1.21678        0.568797E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57625273     iterations=     9 aa     0.276538       -0.716262       -0.242475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90900389     iterations=     8 aa     -1.03933       -0.398428        -1.30336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90900389     iterations=    10 aa      2.27298        0.411828        -1.02540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55023795     iterations=    12 aa    -0.506017        -2.65368         1.89332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90900389     iterations=    11 aa      2.22461        0.529162       -0.970506    
guidesymopt> BEST orientation guidesym value     -21.00936708     for aa      1.974207961        -1.057282837        0.1916662066     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5839720     RMS=    0.6634281986E-02
guidesymcheck> mean and sd:         0.4356735124        0.2965318013 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7614201684        1.7614201684       -3.6670898999
guidesymcheck> mean and sd:         0.4637768280        0.3202906710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4890787969        1.5802426643       -3.0560171485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20158 E=    -120.719531025158     steps=   98 RMS= 0.63564E-02 Markov E=    -120.583971981380     t=     1233.2
guidesymopt> initial guidesym value for identity orientation=    -20.23653418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49942780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49942780     iterations=    14 aa      2.58978         1.29891        0.162957E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74627127     iterations=    15 aa      1.04699        0.984713         2.90259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70990725     iterations=    14 aa     -1.89408       -0.936531        0.990207E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00249622     iterations=    15 aa      1.08694       -0.444759E-01    -1.76473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76656256     iterations=     7 aa     0.621997         2.24631        0.736957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34900043     iterations=    17 aa     0.917077         2.34789         1.14939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49158417     iterations=     9 aa     0.574106       -0.550291        -2.91690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61412941     iterations=    10 aa     0.180681         2.08161        0.470016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34941740     iterations=     7 aa     0.590340         1.57422         2.16069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59228641     iterations=    14 aa      1.86688        0.160705        0.225426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61412941     iterations=    15 aa      1.62645         1.32274       -0.515151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75852543     iterations=    11 aa     0.523248        -1.10428       -0.879479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89502703     iterations=    13 aa     -1.45604        -2.27618        -1.08186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70990725     iterations=    14 aa     -2.02900       -0.591164       -0.110868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75852543     iterations=    12 aa     -1.45236         1.32812       -0.148235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49942780     iterations=    24 aa     -3.25548       -0.911773        0.772644E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57811567     iterations=    13 aa     -1.27572         1.06723        0.776652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74627127     iterations=    21 aa    -0.566084        -1.01911        -2.20381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75852543     iterations=     9 aa     -1.75881        0.889536        0.208583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75852543     iterations=    21 aa    -0.225482         2.12096        -1.05682    
guidesymopt> BEST orientation guidesym value     -21.00249622     for aa      1.086940809       -0.4447585173E-01    -1.764731240     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7195310     RMS=    0.6356363468E-02
guidesymcheck> mean and sd:         0.4889840549        0.4342814498 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        2.0401003001        2.0401003001       -3.8003054633
      44        2.1069820581        2.1069820581       -3.0563313749
guidesymcheck> suggest replacing atom       44 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20159 E=     -119.7118260548 steps=   77 RMS= 0.71638E-02                               t=     1233.2
guidesymcheck> suggest replacing atom       56 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20160 E=     -120.7255986567 steps=   41 RMS= 0.72503E-02                               t=     1233.3
guidesymcheck> mean and sd:         0.4971036647        0.4348725942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.3944819334        4.5014639915       -2.9727363489
guidesymcheck> new minimum improves the energy from     -120.7195310     to     -120.7255987    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20161 E=    -120.732977779281     steps=   74 RMS= 0.53409E-02 Markov E=    -120.725598656706     t=     1233.3
guidesymopt> initial guidesym value for identity orientation=    -20.56268006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95290665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49743514     iterations=    12 aa     0.465344         2.46859        -2.09609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70222970     iterations=    15 aa     -1.28010       -0.246363        -1.00912    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10637989     iterations=    28 aa      1.17067        0.933902         2.22954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64849063     iterations=    12 aa     0.501534         2.36712         1.75314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96863796     iterations=     6 aa     -1.79991        -1.93605        -1.61035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90839333     iterations=    27 aa    -0.141238       -0.988962         1.52020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64849063     iterations=     7 aa     0.710063         2.22967         1.66495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74385926     iterations=    13 aa     -1.55566        -1.08885        -1.62114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64849063     iterations=     8 aa      1.33132         1.63115         1.26449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76935640     iterations=    10 aa     0.607885        -1.25153        -2.62596    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16888053     iterations=     9 aa      1.12500       -0.300035        -2.11294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80812611     iterations=     8 aa    -0.267649        0.655461         2.38722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90839333     iterations=     7 aa    -0.920390       -0.125255       -0.879200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65391365     iterations=    16 aa    -0.226193         3.29366        0.155216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95290665     iterations=    20 aa      1.04210        0.855237         2.56128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64849063     iterations=     9 aa      1.25486         1.72636         1.32947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82533998     iterations=    12 aa     -1.19667         2.72090        -1.29464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70222970     iterations=    23 aa      2.05486       -0.980440        -1.52405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96863796     iterations=    15 aa     -1.23463       -0.127637         1.58991    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57340477     iterations=     9 aa      1.04915       -0.787119         1.46138    
guidesymopt> BEST orientation guidesym value     -21.16888053     for aa      1.124998734       -0.3000354655        -2.112940794     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7329778     RMS=    0.5340925523E-02
guidesymcheck> mean and sd:         0.4626796087        0.3764243389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.0690774169        2.0690774169       -3.7937431482
guidesymcheck> mean and sd:         0.4799677297        0.3820693300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6618487137        1.9176281189       -2.9436834795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20162 E=    -119.672712323940     steps=  137 RMS= 0.74670E-02 Markov E=    -120.732977779281     t=     1233.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20163 E=    -120.629769788748     steps=   98 RMS= 0.73873E-02 Markov E=    -120.732977779281     t=     1233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20164 E=    -119.164095865401     steps=  127 RMS= 0.59219E-02 Markov E=    -120.732977779281     t=     1233.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20165 E=    -119.985376254354     steps=  122 RMS= 0.65442E-02 Markov E=    -120.732977779281     t=     1233.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20166 E=    -120.502699078298     steps=   94 RMS= 0.55221E-02 Markov E=    -120.732977779281     t=     1233.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20167 E=    -119.875427602600     steps=   96 RMS= 0.65167E-02 Markov E=    -120.732977779281     t=     1233.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20168 E=    -120.726582755676     steps=   81 RMS= 0.60171E-02 Markov E=    -120.732977779281     t=     1233.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.44126928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89153348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13269107     iterations=     7 aa     0.459079        0.807331        0.263834    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52849745     iterations=    14 aa    -0.147009        0.942237E-01    0.655691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36066296     iterations=     8 aa    -0.884103        0.295530       -0.636338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77306181     iterations=    11 aa    -0.590366         2.51243         1.14203    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13269107     iterations=    11 aa     -2.35326       -0.241239       -0.854537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06279585     iterations=    13 aa      1.18127       -0.149678        0.876628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45095806     iterations=    19 aa    -0.258983       -0.583504E-01   -0.296805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06279585     iterations=     9 aa     -1.57237         1.22781       -0.532546E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13269107     iterations=    10 aa     -1.83337        -1.28039       -0.331788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10779898     iterations=    12 aa    -0.220831        0.971270        -1.31845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63649008     iterations=    11 aa    -0.588755       -0.860758        0.174931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06279585     iterations=    19 aa     -2.06373       -0.916646         1.25764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06279585     iterations=    17 aa     -1.68394         1.07026        0.714515E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06279585     iterations=    18 aa      1.19314        0.831968         2.12276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06279585     iterations=    14 aa      1.00381       -0.559593        0.200742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89153348     iterations=    12 aa      1.12802        0.647875         2.47114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49834065     iterations=    11 aa      2.58993       -0.479897        0.175498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40264274     iterations=    11 aa    -0.756378        -1.56562         1.50613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10779898     iterations=    18 aa     0.877156        -2.11508       -0.586080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49105030     iterations=    10 aa      1.84797        0.348693        0.363659    
guidesymopt> BEST orientation guidesym value     -21.13269107     for aa     0.4590791037        0.8073309283        0.2638336062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7265828     RMS=    0.6017084048E-02
guidesymcheck> mean and sd:         0.4601996019        0.3993470112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.3664709886        2.3664709886       -3.8013636154
guidesymcheck> mean and sd:         0.4803686741        0.3970448325 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.9723770521        2.1936121037       -2.9209307135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20169 E=    -120.035113429203     steps=   94 RMS= 0.63759E-02 Markov E=    -120.726582755676     t=     1233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20170 E=    -120.009534078750     steps=   69 RMS= 0.66459E-02 Markov E=    -120.726582755676     t=     1233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20171 E=    -120.643258564549     steps=   79 RMS= 0.77505E-02 Markov E=    -120.726582755676     t=     1234.0
guidesymopt> initial guidesym value for identity orientation=    -20.22005053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74247904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58783632     iterations=    14 aa     0.859015        -1.43502         2.21064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40319317     iterations=    16 aa      1.51982       -0.998052E-01   -0.367405    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38197788     iterations=     9 aa     0.851061E-01    0.224323        -2.32684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59190794     iterations=    28 aa     0.477430E-02     2.02701       -0.720210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61246367     iterations=    28 aa    -0.905027         1.32962        0.382812    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98949602     iterations=    12 aa     -2.05352        -2.09071        -1.43898    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06297359     iterations=     9 aa    -0.521354E-01     1.00405         1.31849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98949602     iterations=    17 aa      1.72548         2.19490         1.38371    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06297359     iterations=    16 aa    -0.490272         1.02078         2.03008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98949602     iterations=    16 aa      1.99197         1.76417         1.29072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61246367     iterations=    22 aa     0.900471         1.52963        -1.33871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98949602     iterations=    13 aa    -0.899199       -0.947821         2.61557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55312959     iterations=     6 aa     -1.01320        0.316644        -1.64633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43798637     iterations=     9 aa      2.63670        -1.35550       -0.261650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98949602     iterations=    14 aa     -3.18698        -1.11042        -1.38284    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06297359     iterations=    17 aa    -0.884292        -2.04628        0.280991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43832561     iterations=    20 aa     -1.26529       -0.116927        -1.77458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33176641     iterations=     8 aa      1.66482         1.06778        0.916689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43832561     iterations=    10 aa     -2.15094         1.44747         1.55355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98949602     iterations=     9 aa    -0.831207        0.406782        0.338382    
guidesymopt> BEST orientation guidesym value     -21.06297359     for aa    -0.8842919404        -2.046280756        0.2809909060     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6432586     RMS=    0.7750462523E-02
guidesymcheck> mean and sd:         0.4879831383        0.4182071333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.0598773184        2.0598773184       -3.2409412663
guidesymcheck> mean and sd:         0.4681113871        0.4141654569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.4436783968        2.6046594804       -3.8197205385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20172 E=    -120.178653502187     steps=   64 RMS= 0.73906E-02 Markov E=    -120.643258564549     t=     1234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20173 E=    -119.838400579797     steps=   92 RMS= 0.74856E-02 Markov E=    -120.643258564549     t=     1234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20174 E=    -120.109148826978     steps=   71 RMS= 0.63796E-02 Markov E=    -120.643258564549     t=     1234.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20175 E=    -119.938625164404     steps=   88 RMS= 0.68558E-02 Markov E=    -120.643258564549     t=     1234.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20176 E=    -118.199353757508     steps=  117 RMS= 0.67663E-02 Markov E=    -120.643258564549     t=     1234.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20177 E=    -119.711257918093     steps=  112 RMS= 0.75017E-02 Markov E=    -120.643258564549     t=     1234.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20178 E=    -120.095591183939     steps=   87 RMS= 0.77396E-02 Markov E=    -120.643258564549     t=     1234.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20179 E=    -120.343402302124     steps=   95 RMS= 0.78904E-02 Markov E=    -120.643258564549     t=     1234.5
guidesymopt> initial guidesym value for identity orientation=    -20.54119216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58531872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05255532     iterations=    13 aa     0.404111       -0.924945       -0.773582    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54791031     iterations=    11 aa     -1.16846         1.63514         1.50132    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60423806     iterations=    16 aa      1.56940         2.36560        0.398196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69169516     iterations=    10 aa     -1.44916         2.94825       -0.652488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60423806     iterations=     8 aa      2.61814        0.849962        0.632200E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37400345     iterations=     9 aa    -0.373297E-01   -0.292273        0.112824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37400345     iterations=    11 aa     0.218821E-01   -0.296943        0.511073    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43055856     iterations=    18 aa      2.23442        -1.71374         1.39310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73961336     iterations=    21 aa      1.50178        -1.02082         1.35120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82196897     iterations=     8 aa     -2.24267       -0.285066        0.431984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90093465     iterations=     6 aa     0.643849        0.479226        0.219213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70150297     iterations=     8 aa     -1.37174         1.20912        -1.35305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13047058     iterations=     8 aa    -0.961873       -0.103332         1.36963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80969543     iterations=     8 aa     -1.00993        -1.54488        -1.13099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80080226     iterations=    11 aa      2.49482       -0.937247        -1.41782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60423806     iterations=     8 aa      2.71572       -0.565806       -0.215397    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80080226     iterations=     8 aa    -0.748739       -0.669074       -0.645162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58531872     iterations=    13 aa     0.591582E-01   -0.268475E-01    -2.45355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52103086     iterations=     7 aa     -1.71086       -0.535126E-01    -1.38351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04554152     iterations=    15 aa    -0.905786       -0.709109       -0.585916E-02
guidesymopt> BEST orientation guidesym value     -21.43055856     for aa      2.234415647        -1.713740154         1.393100559     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3434023     RMS=    0.7890426787E-02
guidesymcheck> mean and sd:         0.4635707994        0.4320264496 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4090131683        0.3422844626 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20180 E=    -118.794774024165     steps=  198 RMS= 0.54055E-02 Markov E=    -120.343402302124     t=     1234.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20181 E=    -118.948184294516     steps=   89 RMS= 0.70404E-02 Markov E=    -120.343402302124     t=     1234.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20182 E=    -119.710280806265     steps=  107 RMS= 0.77132E-02 Markov E=    -120.343402302124     t=     1234.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20183 E=    -120.341914818194     steps=   66 RMS= 0.74713E-02 Markov E=    -120.343402302124     t=     1234.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20184 E=    -120.337725077772     steps=   72 RMS= 0.65530E-02 Markov E=    -120.341914818194     t=     1234.8
guidesymopt> initial guidesym value for identity orientation=    -20.44720840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81931593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34166174     iterations=     8 aa     0.190529        0.203913         1.36814    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15894866     iterations=    10 aa      1.13099         1.77553        0.410561    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.41048626     iterations=    14 aa    -0.904088        -2.04859        0.255795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76155628     iterations=     8 aa     0.333232       -0.983736         1.98208    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41048626     iterations=    11 aa     -1.91892        -1.18821       -0.397994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15894866     iterations=    13 aa    -0.719619       -0.788125        0.298959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.22931699     iterations=    19 aa     0.937874E-01     1.20598        -1.81557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54172873     iterations=     7 aa     0.445282        -2.29976         1.55210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15894866     iterations=    15 aa      1.24106        -1.19733         2.90607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96777800     iterations=    10 aa      1.01338        0.670978         2.32513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62074047     iterations=    11 aa    -0.980542        0.797255       -0.920850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71610397     iterations=    10 aa     0.445948        -1.57475        0.356244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63227011     iterations=    14 aa      1.91505       -0.174924         1.83718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22931699     iterations=    12 aa     -2.90360        -1.40075        -1.61118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82546217     iterations=     7 aa     0.417211       -0.341773        0.371493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82546217     iterations=    10 aa     0.653720        0.263403         2.44270    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41048626     iterations=    21 aa    -0.948178        -2.02613        0.231833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70057935     iterations=     8 aa      1.17137       -0.621861         1.76434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37872183     iterations=     9 aa    -0.505513E-01     1.69211         1.06754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71610397     iterations=    11 aa      1.61151       -0.933062         1.48614    
guidesymopt> BEST orientation guidesym value     -21.41048626     for aa    -0.9481777530        -2.026127339        0.2318334077     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3377251     RMS=    0.6552982899E-02
guidesymcheck> mean and sd:         0.4696939158        0.4756510481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4190849728        0.4094784211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9930084587        2.2488342420       -3.8518437048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20185 E=    -118.583343181884     steps=   97 RMS= 0.78637E-02 Markov E=    -120.337725077772     t=     1234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20186 E=    -120.343465943984     steps=   64 RMS= 0.63377E-02 Markov E=    -120.337725077772     t=     1234.9
guidesymopt> initial guidesym value for identity orientation=    -20.46349415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25951728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62064423     iterations=    14 aa     0.821816E-01     3.53623        0.104035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61723004     iterations=     8 aa      1.84660       -0.591564       -0.216772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62064423     iterations=    17 aa     0.348592        0.314256        -1.88859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71056466     iterations=     6 aa      1.42329        -2.57630       -0.599744    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25951728     iterations=    12 aa      2.15793         1.04639         1.20179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99344319     iterations=    21 aa     0.565497         2.43317        -1.12706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82567120     iterations=     7 aa     0.611813        0.753301E-01     1.92289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82567120     iterations=    16 aa     -2.71412       -0.904263        0.709564    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25951728     iterations=    11 aa     0.175497E-01     1.18540        -1.70263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14841812     iterations=    12 aa      2.22536       -0.431131       -0.980096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99344319     iterations=    10 aa     -2.13745        -1.49492         1.26410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57660677     iterations=     7 aa     -1.11679        0.960078        -1.50515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47510909     iterations=    12 aa     0.399804E-01    0.196189E-01    -3.04026    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41581526     iterations=    12 aa      2.75516        -1.22962         1.43569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65275058     iterations=     9 aa      2.69586        0.735345        0.450704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70501911     iterations=     9 aa     0.898077         1.29750        -1.05302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14841812     iterations=     9 aa    -0.354340        -1.04387         1.05814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25951728     iterations=    11 aa      2.18096        0.937001         1.15991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14841812     iterations=     7 aa    -0.402705         2.34487         1.21061    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41581526     iterations=    14 aa     -2.30742       -0.456512       -0.763564    
guidesymopt> BEST orientation guidesym value     -21.41581526     for aa     -2.307422274       -0.4565124016       -0.7635637055     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3434659     RMS=    0.6337687869E-02
guidesymcheck> mean and sd:         0.4678005406        0.4648426378 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4129961197        0.3803951189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7746652231        2.1008419054       -3.8498878185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20187 E=    -120.311391058242     steps=  122 RMS= 0.79513E-02 Markov E=    -120.343465943984     t=     1235.0
guidesymopt> initial guidesym value for identity orientation=    -20.32910766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19276953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50251421     iterations=    10 aa     -1.08564        -1.35253         1.27810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30181137     iterations=     7 aa    -0.898947        -1.21025         1.91681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60980857     iterations=     8 aa    -0.548387        0.185335       -0.532289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94613795     iterations=    12 aa     -1.16640         1.87853       -0.346330    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19276953     iterations=    10 aa      1.94817       -0.880024        0.326378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66050475     iterations=    10 aa      1.68712        0.995455        -1.88424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60819070     iterations=     7 aa    -0.651580        -1.17958        -1.80950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94613795     iterations=    13 aa     0.914593       -0.328067        0.667570    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21288278     iterations=    11 aa     -1.26841        -1.83420        0.517143E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66676853     iterations=    10 aa    -0.581524       -0.132811         2.38514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45109939     iterations=     9 aa     -1.01542         1.17427        0.186901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66676853     iterations=    15 aa    -0.836911        -2.67554       -0.506907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19276953     iterations=     9 aa     0.753983        -2.04764       -0.604898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19276953     iterations=     7 aa    -0.423612        0.966242       -0.831544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94613795     iterations=    21 aa     -2.18997        -1.33241         1.25521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43579009     iterations=     8 aa    -0.668267       -0.573485        0.735212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49685830     iterations=    15 aa      1.11944        -1.43809        0.882247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66407867     iterations=     8 aa     0.854922       -0.449152        -1.86697    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21288278     iterations=     9 aa     -2.05917       -0.979053       -0.511126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38112730     iterations=     9 aa     -1.39172       -0.596403       -0.144146    
guidesymopt> BEST orientation guidesym value     -21.21288278     for aa     -2.059168375       -0.9790534148       -0.5111260839     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3113911     RMS=    0.7951270207E-02
guidesymcheck> mean and sd:         0.4403014130        0.4012883052 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4403008880        0.4514293350 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.5736965986        3.8580289074       -3.3288892735
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20188 E=    -119.367050455542     steps=  123 RMS= 0.57528E-02 Markov E=    -120.311391058242     t=     1235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20189 E=    -119.638156071990     steps=  118 RMS= 0.69075E-02 Markov E=    -120.311391058242     t=     1235.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20190 E=    -119.538657252757     steps=  154 RMS= 0.78709E-02 Markov E=    -120.311391058242     t=     1235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20191 E=    -120.310290265605     steps=   89 RMS= 0.68509E-02 Markov E=    -120.311391058242     t=     1235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20192 E=    -119.830593264209     steps=   74 RMS= 0.62540E-02 Markov E=    -120.310290265605     t=     1235.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20193 E=    -119.052415186216     steps=  130 RMS= 0.67405E-02 Markov E=    -120.310290265605     t=     1235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20194 E=    -119.277418083770     steps=  148 RMS= 0.54427E-02 Markov E=    -120.310290265605     t=     1235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20195 E=    -120.386165016395     steps=  127 RMS= 0.70284E-02 Markov E=    -120.310290265605     t=     1235.6
guidesymopt> initial guidesym value for identity orientation=    -20.33533256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75393314    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76327254     iterations=     7 aa     0.188506E-01     1.04880         1.97067    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91517149     iterations=     7 aa     0.984641        0.914898         2.53472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76327254     iterations=     9 aa     0.681598        0.551515        0.360472    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28410142     iterations=    12 aa    -0.502153        0.915120       -0.616027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17311693     iterations=    13 aa    -0.628543        -1.31165        0.276706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49276729     iterations=    14 aa     0.322272         1.94907        0.303353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49276729     iterations=    11 aa     0.457106        -1.20262         1.32445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15353700     iterations=    15 aa      2.06778        -1.83773         1.35692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91517149     iterations=    11 aa     -1.14790         1.88244       -0.401679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15353700     iterations=    26 aa     -2.26180       -0.557528       -0.712075    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28410142     iterations=     7 aa    -0.445114        0.952849       -0.733546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49276729     iterations=    10 aa     -2.00225         1.38618         1.59208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70564688     iterations=    10 aa    -0.144070        -1.20101         1.40101    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28410142     iterations=    12 aa     -1.08321        0.116681         1.12916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49169243     iterations=     7 aa     -2.57557        -1.76919       -0.193026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70564688     iterations=    11 aa    -0.229321        -1.16616         1.27041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49276729     iterations=     9 aa      2.25692        0.163354        -1.34996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25676388     iterations=     9 aa      1.98969        0.280047        0.115837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37740300     iterations=     9 aa      1.23337       -0.650439         1.76900    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28410142     iterations=    11 aa     -1.05033        -1.08104         2.67525    
guidesymopt> BEST orientation guidesym value     -21.28410142     for aa     -1.083213772        0.1166806635         1.129164087     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3861650     RMS=    0.7028351459E-02
guidesymcheck> mean and sd:         0.4601614540        0.4237241265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.3233849516        2.3233849516       -3.8211814347
guidesymcheck> mean and sd:         0.4102746627        0.3213998085 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4440823702        3.7674673218       -3.8211814347
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20196 E=    -120.387499077010     steps=   75 RMS= 0.43863E-02 Markov E=    -120.386165016395     t=     1235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20197 E=    -120.385933428534     steps=   87 RMS= 0.74893E-02 Markov E=    -120.387499077010     t=     1235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20198 E=    -119.491823898015     steps=  122 RMS= 0.62518E-02 Markov E=    -120.385933428534     t=     1235.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20199 E=    -120.386977991487     steps=   74 RMS= 0.76370E-02 Markov E=    -120.385933428534     t=     1235.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20200 E=    -119.650174068188     steps=  128 RMS= 0.60527E-02 Markov E=    -120.386977991487     t=     1235.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20201 E=    -120.532184281518     steps=   78 RMS= 0.70329E-02 Markov E=    -120.386977991487     t=     1236.0
guidesymopt> initial guidesym value for identity orientation=    -20.40305734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16473727    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16473727     iterations=     7 aa     -1.10374       -0.768566         2.37878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07645950     iterations=    13 aa     0.966491        0.210451E-01    -1.63399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83933724     iterations=    11 aa    -0.982668       -0.394791       -0.516230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79420482     iterations=     9 aa     -2.19472         1.53913        -1.81632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83933724     iterations=    14 aa      1.51805        -2.36179        -1.61101    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16473727     iterations=    12 aa    -0.581194        0.831068       -0.423627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77668648     iterations=    13 aa      1.13572       -0.322962        0.479828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07645950     iterations=    13 aa     -1.66479        -1.57577       -0.146063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72524575     iterations=    14 aa     0.422854       -0.440066        0.877485E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07645950     iterations=    10 aa     0.992568       -0.722235E-01    -1.80658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27179529     iterations=    11 aa    -0.538416         2.81312        0.636899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77668648     iterations=    11 aa     -1.57831         1.18907       -0.126179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58689000     iterations=    10 aa    -0.545509         2.01317        -1.60358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58689000     iterations=    10 aa    -0.553456        -2.24790         1.92623    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16473727     iterations=    10 aa      1.30698         1.04503        -2.99984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44062792     iterations=    17 aa     -2.26586         1.23326         1.31437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85246084     iterations=    12 aa     -2.36713       -0.757728        0.979055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27496241     iterations=     7 aa     -1.83980       -0.403873         1.78432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28359815     iterations=    13 aa     -2.27959         1.64842        0.885353    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16473727     iterations=     8 aa     -1.12703       -0.606052         2.18654    
guidesymopt> BEST orientation guidesym value     -21.16473727     for aa     -1.127031068       -0.6060515664         2.186544610     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5321843     RMS=    0.7032859748E-02
guidesymcheck> mean and sd:         0.4843754755        0.4386473946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0787788856        2.0787788856       -3.8077156361
guidesymcheck> mean and sd:         0.4463472900        0.3535846896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8862899771        3.2363413068       -3.5543203507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20202 E=    -119.051044696937     steps=   79 RMS= 0.64735E-02 Markov E=    -120.532184281518     t=     1236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20203 E=    -120.527974984641     steps=   70 RMS= 0.68691E-02 Markov E=    -120.532184281518     t=     1236.1
guidesymopt> initial guidesym value for identity orientation=    -20.37985161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74356135    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17394626     iterations=    10 aa     0.368122         1.18318        -2.07530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49491888     iterations=    19 aa      1.47229        -2.52283        0.570750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98926857     iterations=     9 aa     0.842987        0.557690       -0.586233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90866111     iterations=    22 aa      1.67275         2.23902        -1.34076    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17394626     iterations=    11 aa     0.723940        -2.08111       -0.596705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90866111     iterations=    16 aa     0.881238         1.00644         2.78410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22848868     iterations=     8 aa     -1.39078       -0.726279        0.132440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64559894     iterations=    12 aa     0.250908E-01    -2.58026         2.12249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90866111     iterations=     9 aa     0.115711         2.43968       -0.939150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92687779     iterations=    14 aa    -0.464096       -0.766865        0.433866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92687779     iterations=    14 aa    -0.984941E-02   -0.976476         1.42286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98926857     iterations=    13 aa    -0.498388         1.09657         1.96980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68372561     iterations=     9 aa    -0.115725        0.376835       -0.122734    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17394626     iterations=    13 aa     -1.07523       -0.842560         2.45634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80853806     iterations=     7 aa    -0.507255        -1.47821        -2.30551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98926857     iterations=    12 aa    -0.883269        -1.97166        0.284307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68372561     iterations=    19 aa      2.85004         1.21201        0.617516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66724506     iterations=    15 aa     0.854827E-01    0.999014         1.81837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98926857     iterations=    10 aa     -2.36887        0.914114        -1.31784    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17394626     iterations=    22 aa     -1.25130        -2.26985        -1.38365    
guidesymopt> BEST orientation guidesym value     -21.17394626     for aa     -1.251301399        -2.269848173        -1.383654108     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5279750     RMS=    0.6869146472E-02
guidesymcheck> mean and sd:         0.4444370589        0.3562759403 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0242017327        2.0242017327       -3.5797521179
guidesymcheck> mean and sd:         0.4867924932        0.4410340593 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0778133952        3.0716367672       -3.8143106203
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20204 E=    -120.533788793579     steps=   87 RMS= 0.70470E-02 Markov E=    -120.527974984641     t=     1236.2
guidesymopt> initial guidesym value for identity orientation=    -20.41173474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10155125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85745257     iterations=    10 aa     -2.59034       -0.993141        0.820287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79167771     iterations=    12 aa     -1.92018       -0.745320       -0.859774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59577039     iterations=    12 aa    -0.763016E-01    -2.11874        0.233797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41826052     iterations=     8 aa      1.84291        0.692726        0.644481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91178270     iterations=    19 aa     -3.06120        0.978864         1.38875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71843326     iterations=     6 aa     0.980260        -1.59678        -1.58180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89122602     iterations=     9 aa     -1.81290        -1.12000       -0.436066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93261164     iterations=    13 aa      1.00267       -0.206662        -2.12567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79167771     iterations=     9 aa     -2.25469         1.25907        -1.74144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56501826     iterations=     7 aa    -0.412289        -2.43912        0.878192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52691203     iterations=    11 aa    -0.955386        -1.50156       -0.913980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45677290     iterations=     8 aa      1.73143        0.633372        -1.63274    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10155125     iterations=    15 aa     0.964926       -0.128185        0.995562    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28444797     iterations=    12 aa      1.26302        -1.71554       -0.243397    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28444797     iterations=    11 aa     0.293770E-01     1.14856        -1.56258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59577039     iterations=    10 aa      1.00213        0.559751        -1.49538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93261164     iterations=     8 aa     0.437979        0.700604        0.139119    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28444797     iterations=    12 aa    -0.615090        0.822565       -0.360893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85745257     iterations=    10 aa     0.606772       -0.219758        0.854395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52691203     iterations=    21 aa      1.88714        0.418316        -2.15309    
guidesymopt> BEST orientation guidesym value     -21.28444797     for aa     0.2937695892E-01     1.148555924        -1.562576415     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5337888     RMS=    0.7046960599E-02
guidesymcheck> mean and sd:         0.4465997138        0.4106952784 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.7355073788        1.7355073788       -3.2848974204
      20        2.1241149738        2.1241149738       -3.8079186948
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20205 E=     -119.4540968652 steps=   53 RMS= 0.72810E-02                               t=     1236.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20206 E=     -119.8827226758 steps=   73 RMS= 0.78959E-02                               t=     1236.3
guidesymcheck> mean and sd:         0.4295489804        0.3622911320 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1231036138        3.2129793275       -3.5670151402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20207 E=    -119.949338506665     steps=  105 RMS= 0.72165E-02 Markov E=    -120.533788793579     t=     1236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20208 E=    -120.140181378151     steps=   66 RMS= 0.60589E-02 Markov E=    -120.533788793579     t=     1236.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20209 E=    -120.491609925483     steps=   77 RMS= 0.69029E-02 Markov E=    -120.533788793579     t=     1236.4
guidesymopt> initial guidesym value for identity orientation=    -20.03281352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12560311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66747041     iterations=    13 aa    -0.707080         2.14167       -0.649335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68264205     iterations=    12 aa    -0.973287       -0.944775E-01    -1.40545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66747041     iterations=     8 aa     0.982255E-01    -1.06504        -1.48087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68264205     iterations=    19 aa     -1.59834         2.15026         1.25149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21414371     iterations=     7 aa     0.214974E-01    0.134314       -0.911908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02319853     iterations=     8 aa     -1.72370         2.48676        0.733079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16284916     iterations=     6 aa      2.01028        -1.05599        0.991453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39066007     iterations=     7 aa     0.107140         2.20283         1.04030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66747041     iterations=    16 aa     -1.30441         1.76369       -0.300487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14012660     iterations=    11 aa    -0.886712        -1.97389         1.66394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24048151     iterations=    13 aa     0.902858       -0.768615E-01    -1.04588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24048151     iterations=     9 aa     -1.80061         1.97276        -1.18519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68264205     iterations=    13 aa      1.29627       -0.777081         3.11192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07160833     iterations=    10 aa      1.82668       -0.565414       -0.312028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93391550     iterations=    11 aa     0.784095        -2.31740         1.80256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35784931     iterations=     9 aa    -0.467691        0.195159         1.16535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97947118     iterations=     6 aa      1.59745       -0.183938       -0.816706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09656836     iterations=    15 aa      2.55016       -0.842757       -0.261680    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12560311     iterations=    15 aa     -1.13526       -0.306267         1.76110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34779076     iterations=     8 aa     -2.72491       -0.445297        0.913010    
guidesymopt> BEST orientation guidesym value     -21.12560311     for aa     -1.135258358       -0.3062670219         1.761098229     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4916099     RMS=    0.6902899690E-02
guidesymcheck> mean and sd:         0.4193328635        0.3541707575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7805488871        1.7805488871       -3.3581753884
guidesymcheck> mean and sd:         0.3988646682        0.3110528680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4139049287        2.3674529669       -3.3561479520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20210 E=    -120.572488103924     steps=   74 RMS= 0.69824E-02 Markov E=    -120.491609925483     t=     1236.5
guidesymopt> initial guidesym value for identity orientation=    -19.97578675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96533453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27010006     iterations=     9 aa      2.61710        0.998710        0.835228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97279039     iterations=     8 aa      1.91489        0.759349E-02    0.724705E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54801295     iterations=     8 aa     0.394128       -0.996374         2.01885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64390430     iterations=    18 aa      1.07511        0.235125        -1.25780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54801295     iterations=    20 aa     -1.53483         2.18571         1.22297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19437383     iterations=     6 aa      2.86916       -0.373082        0.613538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27010006     iterations=    10 aa    -0.932047        -2.58282       -0.772417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85488753     iterations=    10 aa     0.350492       -0.155888         1.64262    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96533453     iterations=    10 aa     0.637593         1.23706        -2.27534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84381038     iterations=     9 aa     0.983571        0.819496        0.503126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18264298     iterations=     7 aa     0.399844        -1.52762        0.760037E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64390430     iterations=    11 aa      1.19150        -1.05227        -2.83459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54801295     iterations=    14 aa     -1.13898         2.31251         1.12162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77878049     iterations=    14 aa      1.09252         2.33432        -1.31732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99521529     iterations=     8 aa      2.14848         1.06897        -1.39571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05508150     iterations=     7 aa      2.35642        0.375446        -1.69652    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96533453     iterations=    13 aa     -1.13836        0.880950E-01     1.21213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23460472     iterations=     9 aa     -1.22625         2.22389         1.56728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54801295     iterations=    10 aa     0.990843E-01     2.36028        0.696494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87568558     iterations=    10 aa     -1.29010        -1.30620       -0.891776    
guidesymopt> BEST orientation guidesym value     -20.96533453     for aa     0.6375934444         1.237056931        -2.275343087     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5724881     RMS=    0.6982414876E-02
guidesymcheck> mean and sd:         0.4657088617        0.3706227376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8110231329        1.8110231329       -3.8291994391
guidesymcheck> mean and sd:         0.4262522492        0.3267724966 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8093184810        3.1924108348       -3.6034461875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20211 E=    -120.881748395595     steps=  101 RMS= 0.78950E-02 Markov E=    -120.572488103924     t=     1236.6
guidesymopt> initial guidesym value for identity orientation=    -19.89783393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78026240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77823675     iterations=    20 aa     -1.42656        0.718848        -1.22940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39300628     iterations=     9 aa     0.931535       -0.907269         2.68986    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49174306     iterations=     9 aa    -0.527382         2.36248       -0.708186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50164594     iterations=    13 aa      1.47127         2.28146        -1.48883    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78026240     iterations=    16 aa     -1.21508       -0.491482         2.04711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49174306     iterations=    11 aa     0.751379         1.02906         2.87226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19428741     iterations=    11 aa     -2.10335         2.92744       -0.283791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50164594     iterations=     9 aa      1.09713        0.305967         1.61458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85544293     iterations=     6 aa     -1.80439        -1.31052        -1.79050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77086643     iterations=     7 aa     -1.20265        0.649681E-01   -0.518219E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39300628     iterations=    14 aa      1.17258       -0.815920         2.95662    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85544293     iterations=    11 aa      2.08320       -0.577589E-01     1.55712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19428741     iterations=    18 aa    -0.679501       -0.510298E-01     2.60041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03904085     iterations=     5 aa    -0.310480       -0.673448         2.37251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95222665     iterations=     4 aa     0.654818       -0.491996         2.47616    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95098477     iterations=     8 aa      2.13280       -0.384365       -0.299683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50164594     iterations=     8 aa     -1.14924         1.84394       -0.457384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49337687     iterations=    19 aa     -2.42129       -0.299877        0.474892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49174306     iterations=    14 aa     0.196964       -0.886416        -1.35144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91407784     iterations=     8 aa      2.11186       -0.494500E-01     1.92088    
guidesymopt> BEST orientation guidesym value     -20.78026240     for aa     0.3446516737         1.224557894        -1.908641094     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8817484     RMS=    0.7895033408E-02
guidesymcheck> mean and sd:         0.4900279174        0.3914568261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8748315210        1.8748315210       -3.8417963800
guidesymcheck> mean and sd:         0.4631157946        0.3561650422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7544279208        3.3928489005       -3.7101220380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20212 E=    -120.939291287112     steps=   95 RMS= 0.79518E-02 Markov E=    -120.881748395595     t=     1236.7
guidesymopt> initial guidesym value for identity orientation=    -19.91565162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71962404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71962404     iterations=    13 aa      1.01171        -1.84864       -0.350206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05896120     iterations=    12 aa     -1.11242       -0.253533       -0.796738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34188188     iterations=    10 aa     -1.07557        0.335737        -2.25104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16436082     iterations=    19 aa    -0.561809        0.166037         1.92859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98658737     iterations=     8 aa     -1.26197        -2.81655       -0.717614E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44492528     iterations=    12 aa     0.501491        0.975319         2.75522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85087262     iterations=    13 aa      1.59478        0.112216         2.56875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35428794     iterations=     9 aa     0.797598       -0.250299        0.645051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89071615     iterations=    10 aa     0.810955        -1.69321        -1.82387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64073776     iterations=    17 aa      1.83435       -0.283489        -1.62064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35428794     iterations=    17 aa     0.277783       -0.823603        -1.12710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44492528     iterations=    11 aa     0.773187        0.738308E-02    0.741381    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71962404     iterations=     8 aa    -0.687170        0.799911       -0.146385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20457131     iterations=    20 aa     -1.99246         1.48908         1.46374    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71962404     iterations=    17 aa     -1.20041       -0.679430         2.28241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35428794     iterations=    13 aa     0.848049        0.727155         2.50908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86907991     iterations=    12 aa    -0.463526         2.25367       -0.169515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30895736     iterations=     7 aa     -2.18047       -0.825142         1.07961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90133610     iterations=     9 aa      1.57471        0.537494        -2.38128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16436082     iterations=     8 aa      1.26850        -2.32880        0.135584    
guidesymopt> BEST orientation guidesym value     -20.71962404     for aa      1.011711692        -1.848639221       -0.3502064450     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9392913     RMS=    0.7951776033E-02
guidesymcheck> mean and sd:         0.4815969621        0.3573509706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8099154591        1.8099154591       -3.6789722181
guidesymcheck> mean and sd:         0.5013169401        0.3891282629 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.7517376427        3.5616531018       -3.6789722181
      20        1.7781556140        2.8483927645       -3.8414910546
guidesymcheck> suggest replacing atom       20 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20213 E=     -119.6108567737 steps=   76 RMS= 0.78839E-02                               t=     1236.7
guidesymcheck> suggest replacing atom       32 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20214 E=     -120.0669986268 steps=   93 RMS= 0.62284E-02                               t=     1236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20215 E=    -119.528597115638     steps=   73 RMS= 0.72110E-02 Markov E=    -120.939291287112     t=     1236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20216 E=    -120.299422209980     steps=  127 RMS= 0.65504E-02 Markov E=    -120.939291287112     t=     1236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20217 E=    -119.588689556232     steps=   85 RMS= 0.71427E-02 Markov E=    -120.939291287112     t=     1237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20218 E=    -120.941913901205     steps=   62 RMS= 0.72443E-02 Markov E=    -120.939291287112     t=     1237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20219 E=    -120.941956731328     steps=   62 RMS= 0.68653E-02 Markov E=    -120.941913901205     t=     1237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20220 E=    -120.150286758423     steps=  107 RMS= 0.66792E-02 Markov E=    -120.941956731328     t=     1237.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20221 E=    -119.694638000256     steps=  112 RMS= 0.65388E-02 Markov E=    -120.941956731328     t=     1237.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20222 E=    -120.508686281806     steps=   99 RMS= 0.66848E-02 Markov E=    -120.941956731328     t=     1237.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20223 E=    -120.942463445881     steps=  115 RMS= 0.48798E-02 Markov E=    -120.941956731328     t=     1237.3
guidesymopt> initial guidesym value for identity orientation=    -19.91131706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74325306    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74325306     iterations=    11 aa      1.76173         2.18378         1.62320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88903556     iterations=     8 aa     -1.22677        0.598897         1.59504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36802200     iterations=    10 aa     -2.39084        0.306289        0.232176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15322621     iterations=    10 aa    -0.213582E-02    0.514669       -0.602213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25773500     iterations=    10 aa     -1.09928        -1.98316        0.230869    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74325306     iterations=     7 aa     0.897951         1.17468        -2.52312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98260877     iterations=     6 aa    -0.436664       -0.576176         2.17771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61336260     iterations=     8 aa     0.737775         2.16546         2.14957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98128965     iterations=     9 aa     0.264386         2.58837         1.38869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04788725     iterations=    14 aa     0.654476        -2.48135        0.733388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24995567     iterations=    11 aa     -2.33673        0.800385        -1.62458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25773500     iterations=    14 aa      2.88485        -1.19280         1.39811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02137377     iterations=    12 aa      2.09243        -1.09381        -1.31870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61483691     iterations=    12 aa     0.253923        -1.60384       -0.714556    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74325306     iterations=     8 aa     0.456900E-01    -2.22799       -0.903716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25773500     iterations=    15 aa     -1.92416        -1.21389       -0.303040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98128965     iterations=     9 aa    -0.580003       -0.991230         1.70362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24995567     iterations=     9 aa     0.761991E-01     1.20818        0.763861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.50938613     iterations=    12 aa     -2.01571         1.54352       -0.785284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85008355     iterations=    11 aa      1.70017        0.289273        0.219540    
guidesymopt> BEST orientation guidesym value     -20.74325306     for aa    -0.5259759274        0.9268689042       -0.5000225708     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9424634     RMS=    0.4879795326E-02
guidesymcheck> mean and sd:         0.4974326866        0.3889792012 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.7288829083        1.7288829083       -3.8414498916
      32        1.7717677631        1.7717677631       -3.6929579125
guidesymcheck> suggest replacing atom       32 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20224 E=     -120.0669743709 steps=   92 RMS= 0.62853E-02                               t=     1237.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20225 E=     -119.6104612300 steps=   89 RMS= 0.70297E-02                               t=     1237.4
guidesymcheck> mean and sd:         0.4822671350        0.3632206009 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.5724904576        2.7749873421       -3.5897206679
      32        1.8095000706        3.5812678337       -3.1878010202
guidesymcheck> suggest replacing atom       32 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20226 E=     -119.4559460175 steps=   69 RMS= 0.44848E-02                               t=     1237.5
guidesymcheck> suggest replacing atom       52 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20227 E=     -120.0307608573 steps=   57 RMS= 0.70784E-02                               t=     1237.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20228 E=    -119.074720192906     steps=   83 RMS= 0.79428E-02 Markov E=    -120.942463445881     t=     1237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20229 E=    -120.941779283154     steps=   74 RMS= 0.56973E-02 Markov E=    -120.942463445881     t=     1237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20230 E=    -119.993908635245     steps=   75 RMS= 0.66235E-02 Markov E=    -120.941779283154     t=     1237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20231 E=    -119.892206891335     steps=   93 RMS= 0.72820E-02 Markov E=    -120.941779283154     t=     1237.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20232 E=    -119.956317679009     steps=   76 RMS= 0.59582E-02 Markov E=    -120.941779283154     t=     1237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20233 E=    -118.924356047253     steps=  139 RMS= 0.71330E-02 Markov E=    -120.941779283154     t=     1237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20234 E=    -118.783428310272     steps=  117 RMS= 0.63737E-02 Markov E=    -120.941779283154     t=     1237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20235 E=    -120.941859210699     steps=   64 RMS= 0.75195E-02 Markov E=    -120.941779283154     t=     1237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20236 E=    -119.241938852284     steps=  100 RMS= 0.67254E-02 Markov E=    -120.941859210699     t=     1238.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20237 E=    -118.447003587727     steps=  122 RMS= 0.60505E-02 Markov E=    -120.941859210699     t=     1238.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20238 E=    -120.401772753837     steps=  142 RMS= 0.71851E-02 Markov E=    -120.941859210699     t=     1238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20239 E=    -120.942102767345     steps=   58 RMS= 0.44361E-02 Markov E=    -120.941859210699     t=     1238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20240 E=    -120.942281832334     steps=   69 RMS= 0.64142E-02 Markov E=    -120.942102767345     t=     1238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20241 E=    -120.462225308143     steps=  100 RMS= 0.76569E-02 Markov E=    -120.942281832334     t=     1238.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20242 E=    -120.117136916732     steps=   72 RMS= 0.72898E-02 Markov E=    -120.942281832334     t=     1238.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20243 E=    -120.942428313992     steps=   54 RMS= 0.42749E-02 Markov E=    -120.942281832334     t=     1238.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20244 E=    -119.884855255310     steps=  126 RMS= 0.69867E-02 Markov E=    -120.942428313992     t=     1238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20245 E=    -118.920612099213     steps=   83 RMS= 0.69803E-02 Markov E=    -120.942428313992     t=     1238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20246 E=    -120.845760027979     steps=   51 RMS= 0.62326E-02 Markov E=    -120.942428313992     t=     1238.5
guidesymopt> initial guidesym value for identity orientation=    -19.84709503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58829046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11001120     iterations=     8 aa     0.880106        -2.36197        -1.36300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50146840     iterations=    12 aa      2.36584        0.376006       -0.752049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43234093     iterations=    12 aa     -1.51237         1.84453       -0.265764    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58829046     iterations=    13 aa    -0.358457        -2.27731        -1.09975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02184509     iterations=     9 aa     -1.19530         1.22541        0.837474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86075914     iterations=     5 aa     -2.04059         1.85113       -0.277721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04479894     iterations=     9 aa    -0.675092        -1.41506        0.307326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95130199     iterations=    10 aa     0.581269        0.746489E-02     2.67245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11001120     iterations=     9 aa      2.09181       -0.410787       -0.316196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88412540     iterations=     6 aa     -1.50629         1.58227        0.746549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26839682     iterations=    14 aa      2.15393       -0.166079       -0.962038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50146840     iterations=    20 aa      1.89720         1.28728       -0.318717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95130199     iterations=     9 aa     -2.99261       -0.513721E-01    0.623867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15995125     iterations=    17 aa     0.861384         1.51628         1.51924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14680821     iterations=    11 aa     0.715277        0.195305        -1.41504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45556007     iterations=    12 aa      2.42950        0.161301       -0.560827    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.58829046     iterations=    18 aa     -1.48962        -2.11563        -1.49030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45556007     iterations=    16 aa     -1.96020         2.20792         1.21415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88412540     iterations=     7 aa      2.48543        0.732040        -1.48192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11001120     iterations=    13 aa      2.09240        0.321900        0.954406E-01
guidesymopt> BEST orientation guidesym value     -20.58829046     for aa    -0.3584565497        -2.277307615        -1.099747466     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8457600     RMS=    0.6232565068E-02
guidesymcheck> mean and sd:         0.5067075254        0.3465682514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6623026550        1.6623026550       -3.7406259843
guidesymcheck> mean and sd:         0.5146850443        0.3753455274 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6784890624        2.7781203048       -3.8080447601
      32        1.7037439567        3.1375659241       -3.8131524371
guidesymcheck> suggest replacing atom       32 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20247 E=     -120.2234887736 steps=   94 RMS= 0.78910E-02                               t=     1238.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20248 E=     -120.1677755474 steps=  115 RMS= 0.76307E-02                               t=     1238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20249 E=    -119.637997439703     steps=  116 RMS= 0.69777E-02 Markov E=    -120.845760027979     t=     1238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20250 E=    -120.766203175855     steps=  110 RMS= 0.71256E-02 Markov E=    -120.845760027979     t=     1238.8
guidesymopt> initial guidesym value for identity orientation=    -19.89544826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41636953    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41636953     iterations=    17 aa    -0.748622        0.721904       -0.219031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01712166     iterations=    13 aa    -0.194547         1.60916        -2.69740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06206087     iterations=     6 aa    -0.788149        -1.44178         1.07636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06206087     iterations=     9 aa     -1.48384       -0.417139       -0.173425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29713244     iterations=     7 aa    -0.901523        0.542777        -2.28030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90681551     iterations=    16 aa     0.831626       -0.200840         2.21375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84369466     iterations=    13 aa     -1.11630         1.59603        -1.22374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90214567     iterations=    14 aa     -1.40473        -1.22836        -1.35617    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29713244     iterations=     7 aa    -0.920409         2.50148         1.09462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19270687     iterations=    14 aa     0.944825         1.07100         2.74377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36960138     iterations=    15 aa     -1.95750         1.76813         1.28938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01712166     iterations=    20 aa    -0.706071       -0.971858         1.46036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82472114     iterations=    15 aa     0.600179        -1.55772        -1.39622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12028641     iterations=    21 aa     -1.50776        0.550112       -0.687656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34195123     iterations=    20 aa     -1.29461        -1.88336        0.108583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36960138     iterations=    10 aa    -0.824902       -0.510468       -0.947670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31442875     iterations=     7 aa     0.498686       -0.595852        -1.04221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19270687     iterations=    19 aa     -1.21052         1.83871       -0.330784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82964858     iterations=    19 aa    -0.848387         1.70230        0.351626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00798187     iterations=     9 aa     0.254621        -1.68773         1.24958    
guidesymopt> BEST orientation guidesym value     -20.41636953     for aa    -0.7486218994        0.7219042330       -0.2190313223     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7662032     RMS=    0.7125614289E-02
guidesymcheck> mean and sd:         0.4781486860        0.2905542825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4022154064        1.4022154064       -3.7247520391
guidesymcheck> mean and sd:         0.5101332819        0.3538498893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0547279027        3.3203772203       -3.7339822568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20251 E=    -119.683134020397     steps=   70 RMS= 0.53624E-02 Markov E=    -120.766203175855     t=     1238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20252 E=    -120.562282509042     steps=   62 RMS= 0.69106E-02 Markov E=    -120.766203175855     t=     1238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20253 E=    -119.087539904233     steps=  132 RMS= 0.78188E-02 Markov E=    -120.766203175855     t=     1239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20254 E=    -119.455432738614     steps=   84 RMS= 0.73143E-02 Markov E=    -120.766203175855     t=     1239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20255 E=    -120.820361914912     steps=  143 RMS= 0.73096E-02 Markov E=    -120.766203175855     t=     1239.1
guidesymopt> initial guidesym value for identity orientation=    -19.92741731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01167423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32735027     iterations=    12 aa      2.13951        -1.40013        -1.22444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27666722     iterations=     8 aa      1.15315        0.170248         1.38991    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78519054     iterations=    12 aa      2.23978        0.637476         1.14400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34178419     iterations=    11 aa     -1.48556       -0.160125         1.97412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07621532     iterations=    16 aa     -2.15863       -0.477183        -2.27162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69576501     iterations=    12 aa      2.25594         2.16515       -0.543612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27666722     iterations=    11 aa    -0.623898         2.08823       -0.776061    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78519054     iterations=     9 aa    -0.340469E-02     1.17806        -1.50803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80174128     iterations=     9 aa     0.897831        -1.37309         1.12087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34178419     iterations=     9 aa     0.364959         1.28451        -1.37055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32305746     iterations=    15 aa      2.03038         1.06863       -0.403910    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78519054     iterations=     9 aa    -0.137243         1.13598        -1.30128    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78519054     iterations=     7 aa     0.474345         1.24401        -2.13790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81303881     iterations=     8 aa      1.16387       -0.256624         2.38014    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78519054     iterations=    17 aa      2.00008       -0.707396        0.466079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20357362     iterations=    16 aa      1.24981        0.780837         1.01841    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78519054     iterations=    11 aa    -0.740325        0.752007       -0.120222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81303881     iterations=     9 aa     0.947852       -0.498970         1.90839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86623209     iterations=     6 aa     -1.38575        -1.06291       -0.265771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07621532     iterations=    15 aa     -2.11786       -0.226366         2.05475    
guidesymopt> BEST orientation guidesym value     -20.78519054     for aa    -0.3404689817E-02     1.178063483        -1.508032731     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8203619     RMS=    0.7309582766E-02
guidesymcheck> mean and sd:         0.4963571823        0.3946729151 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      20        1.7247492488        1.7247492488       -3.8450604060
      44        1.7431867300        1.7431867300       -3.8868688794
      26        1.7924097296        1.7924097296       -2.2982043684
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20256 E=     -119.9503204145 steps=  102 RMS= 0.79127E-02                               t=     1239.2
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20257 E=     -120.8207533731 steps=   45 RMS= 0.63605E-02                               t=     1239.3
guidesymcheck> mean and sd:         0.4529573641        0.3078914252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7454966500        3.0491424255       -3.5328561200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20258 E=    -120.413336390831     steps=  121 RMS= 0.78776E-02 Markov E=    -120.820361914912     t=     1239.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20259 E=    -120.840015222069     steps=   87 RMS= 0.71652E-02 Markov E=    -120.820361914912     t=     1239.4
guidesymopt> initial guidesym value for identity orientation=    -19.81952993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24073114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00393092     iterations=    11 aa     0.227442        0.690102E-01    -2.66779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27908057     iterations=    13 aa     0.521314        0.959255        0.194822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07999542     iterations=    14 aa     -1.53620        0.141368       -0.305173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00393092     iterations=     9 aa    -0.115066        0.143890         1.22170    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27699458     iterations=    17 aa     0.841868       -0.258631        0.876049    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60086909     iterations=    12 aa      1.78950        -1.12848        0.192517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07999542     iterations=     6 aa      1.28981        -1.22159        -1.29706    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82954259     iterations=     6 aa     -1.36706         1.20143         1.47650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11700702     iterations=    12 aa     0.624009        -1.41768        0.270721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96951270     iterations=    12 aa      1.54990        -2.33660        0.119823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82954259     iterations=    10 aa      1.03996         1.29488       -0.841062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27365052     iterations=    14 aa     0.730186        -1.46464        -1.69839    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60086909     iterations=    15 aa      1.47712        -1.50792       -0.860880E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38372398     iterations=    15 aa    -0.834630        -1.27246        -2.61816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92916706     iterations=    16 aa    -0.377205        0.457047        -1.83624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00393092     iterations=    12 aa     0.222606        0.739655E-01    -2.61566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99724207     iterations=    11 aa     0.823152        -1.57567        0.644328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24073114     iterations=    12 aa     -1.36846        -1.79129        -1.43485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26859661     iterations=    12 aa     -1.19232         3.23319       -0.754342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31091256     iterations=    24 aa     -1.22656        0.634646        -2.66175    
guidesymopt> BEST orientation guidesym value     -20.60086909     for aa      1.477118458        -1.507922507       -0.8608799880E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8400152     RMS=    0.7165239128E-02
guidesymcheck> mean and sd:         0.4839723258        0.3186381240 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5987041042        1.5987041042       -3.5275081373
guidesymcheck> mean and sd:         0.5175153429        0.3936389273 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7386305006        2.9358139985       -3.8817370578
      26        1.9462683595        2.8546920920       -2.3088953026
guidesymcheck> suggest replacing atom       26 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20260 E=     -120.7707763168 steps=   35 RMS= 0.69636E-02                               t=     1239.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20261 E=     -119.7655013482 steps=  118 RMS= 0.62612E-02                               t=     1239.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20262 E=    -119.258643261579     steps=  129 RMS= 0.71693E-02 Markov E=    -120.840015222069     t=     1239.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20263 E=    -120.839678570711     steps=   48 RMS= 0.79145E-02 Markov E=    -120.840015222069     t=     1239.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20264 E=    -119.063148446801     steps=   83 RMS= 0.67227E-02 Markov E=    -120.839678570711     t=     1239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20265 E=    -120.402455183805     steps=  128 RMS= 0.73347E-02 Markov E=    -120.839678570711     t=     1239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20266 E=    -119.906778261456     steps=   79 RMS= 0.73915E-02 Markov E=    -120.839678570711     t=     1239.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20267 E=    -119.705502116042     steps=   66 RMS= 0.67190E-02 Markov E=    -120.839678570711     t=     1239.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20268 E=    -120.421307858818     steps=   74 RMS= 0.76633E-02 Markov E=    -120.839678570711     t=     1239.9
guidesymopt> initial guidesym value for identity orientation=    -20.12079047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14669780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45037467     iterations=    10 aa     -1.81001        0.495786         1.54155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27495524     iterations=     5 aa    -0.991434        0.569546       -0.970692    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54135783     iterations=     8 aa     0.990520         1.94951        0.542737E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02762134     iterations=    11 aa      1.64977       -0.479042        0.239226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42379073     iterations=    15 aa     0.850787        -1.35593        -1.56366    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45037467     iterations=    11 aa     0.296448         1.63628       -0.678032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29714699     iterations=    12 aa     0.772792       -0.756632        -2.40368    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81117085     iterations=    11 aa     -2.43238        0.872997        -1.26415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61292664     iterations=     7 aa     0.629593       -0.650908        0.153949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02762134     iterations=     9 aa     0.879218        -1.56991       -0.902843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45037467     iterations=    18 aa     -1.54104        0.861519         1.20360    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81117085     iterations=    13 aa     -1.01490        -1.95453        0.179117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13509953     iterations=    13 aa    -0.111720       -0.536526        -1.04726    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81117085     iterations=    12 aa    -0.758291E-01     1.02149         1.31061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09653432     iterations=    15 aa     -1.17553       -0.704344        -1.96835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13509953     iterations=    14 aa     -1.64956         2.06061        0.238042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45037467     iterations=    13 aa     0.816589         1.54504        -1.13372    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81117085     iterations=    15 aa      1.25522        -2.17886         1.17902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54135783     iterations=    14 aa    -0.240256       -0.931833        0.410553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18849168     iterations=    10 aa     0.839407        -1.37564       -0.199386E-01
guidesymopt> BEST orientation guidesym value     -20.81117085     for aa     -2.432382698        0.8729973275        -1.264145109     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4213079     RMS=    0.7663292259E-02
guidesymcheck> mean and sd:         0.5148081835        0.4207285002 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1556203074        2.1556203074       -3.8929612340
guidesymcheck> mean and sd:         0.5269843967        0.4334172455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9548466514        2.7078396860       -3.7165502860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20269 E=    -119.195632776961     steps=   85 RMS= 0.56828E-02 Markov E=    -120.421307858818     t=     1239.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20270 E=    -120.055797408710     steps=  107 RMS= 0.76480E-02 Markov E=    -120.421307858818     t=     1240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20271 E=    -119.280446606117     steps=  129 RMS= 0.68511E-02 Markov E=    -120.421307858818     t=     1240.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20272 E=    -120.545660665949     steps=   86 RMS= 0.77884E-02 Markov E=    -120.421307858818     t=     1240.1
guidesymopt> initial guidesym value for identity orientation=    -20.05726206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89088649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47724429     iterations=    16 aa    -0.679799E-01    -1.93648       -0.659368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54911260     iterations=     9 aa     -1.08554         2.11017         1.04119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58203356     iterations=     9 aa    -0.139167       -0.850325         1.50855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49245170     iterations=     9 aa    -0.490120       -0.987011        -2.36857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47724429     iterations=    17 aa    -0.296172         1.23246       -0.371796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54911260     iterations=    14 aa    -0.222231E-01     2.21270        0.561869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23506051     iterations=     9 aa     -1.23875         1.03799        -2.07055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87360157     iterations=    12 aa    -0.665382         2.33055        0.654598E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67946644     iterations=    11 aa     -1.53115         1.26486       -0.394727E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89088649     iterations=     9 aa     0.189910         1.24125        -1.87339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40516255     iterations=     9 aa     0.340317         1.61504       -0.701994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09619351     iterations=     9 aa     -1.33967        0.727016       -0.116433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40516255     iterations=    11 aa     0.511059         1.59410       -0.857025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78666804     iterations=    13 aa      1.14118       -0.256831        -2.07548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29033920     iterations=     7 aa      1.31727       -0.408742        -1.74734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78666804     iterations=    14 aa     -1.99011        -1.02613       -0.492782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03455094     iterations=     8 aa      1.71350        -2.48274       -0.454795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59985509     iterations=    18 aa     -1.47673         1.04513       -0.777592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67946644     iterations=    30 aa     -1.91363        0.625347        0.442941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48888304     iterations=     7 aa    -0.498991        0.537933         2.42922    
guidesymopt> BEST orientation guidesym value     -20.89088649     for aa     0.1899096822         1.241248503        -1.873392571     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5456607     RMS=    0.7788359292E-02
guidesymcheck> mean and sd:         0.4937994029        0.4067349535 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.8378885155        1.8378885155       -2.8032869770
      44        1.8955840259        1.8955840259       -3.8335430852
guidesymcheck> suggest replacing atom       44 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20273 E=     -119.1870067471 steps=  118 RMS= 0.62956E-02                               t=     1240.3
guidesymcheck> suggest replacing atom       40 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20274 E=     -120.4008637517 steps=   85 RMS= 0.77316E-02                               t=     1240.3
guidesymcheck> mean and sd:         0.4541907268        0.3164077590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5175694703        3.0272468630       -3.8196787679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20275 E=    -120.028172524896     steps=   80 RMS= 0.64880E-02 Markov E=    -120.545660665949     t=     1240.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20276 E=    -120.493900715926     steps=   65 RMS= 0.79018E-02 Markov E=    -120.545660665949     t=     1240.4
guidesymopt> initial guidesym value for identity orientation=    -20.00976847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03717494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83961359     iterations=    13 aa     0.630754       -0.991040       -0.635408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36370249     iterations=     5 aa     0.982016         2.24489         1.27566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21222425     iterations=     8 aa    -0.124623        0.965911        -2.24992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18592833     iterations=    10 aa     -1.60166        0.758372         1.18311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34979394     iterations=    14 aa    -0.241526       -0.951856        0.952757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30639668     iterations=    14 aa     -1.43104         1.20713       -0.981487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95262662     iterations=     9 aa      1.87101         1.28124        -1.29326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67824991     iterations=    13 aa      1.11394       -0.186404        -1.95628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21222425     iterations=    12 aa     0.725300E-01    -2.74045        -1.06455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05913617     iterations=     8 aa      1.21651        0.767402        -2.11901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94245924     iterations=     6 aa     0.262882       -0.431486        0.421497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26425042     iterations=     9 aa    -0.284804        0.603653         1.84842    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83961359     iterations=    11 aa     -1.95697        0.517436        0.495633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28841651     iterations=    13 aa     -1.01557        -1.53198         1.26864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05913617     iterations=     9 aa     0.887437        0.964819        -1.68196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23628142     iterations=    12 aa     0.667953E-01    -2.15018         1.19435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27452176     iterations=     5 aa    -0.536954        -1.17064        0.657726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23628142     iterations=    10 aa      1.02402        0.637777       -0.183240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19476867     iterations=    11 aa     -2.16329       -0.147111       -0.401706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33919768     iterations=     9 aa    -0.812740        0.462514        -2.11210    
guidesymopt> BEST orientation guidesym value     -20.83961359     for aa     -1.956970224        0.5174364056        0.4956334506     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4939007     RMS=    0.7901809735E-02
guidesymcheck> mean and sd:         0.4611213686        0.3660317206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9078228720        1.9078228720       -3.3845569137
guidesymcheck> mean and sd:         0.4369296523        0.3286023399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20277 E=    -120.091578825230     steps=  178 RMS= 0.61751E-02 Markov E=    -120.493900715926     t=     1240.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20278 E=    -120.425034462747     steps=   67 RMS= 0.60713E-02 Markov E=    -120.493900715926     t=     1240.5
guidesymopt> initial guidesym value for identity orientation=    -20.15708514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54306860    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26656268     iterations=    14 aa     0.194569         1.94215         1.80489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36415229     iterations=     7 aa      1.10650         1.88054       -0.108477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79489455     iterations=    10 aa     0.529671E-01    0.988088         1.11572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32776666     iterations=    10 aa     0.812894        -1.43744        -1.61524    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17137456     iterations=    16 aa     -1.89102        -1.32028         2.05267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44132611     iterations=    15 aa    -0.357821         1.21674        -2.21506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44132611     iterations=     9 aa    -0.788800        0.719968        -1.25700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23326980     iterations=    12 aa     -2.60035        -1.53630        0.582865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60262454     iterations=    16 aa      1.04199         1.86832        0.316645    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79489455     iterations=    12 aa    -0.875489        -2.04232        0.280602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60262454     iterations=    10 aa      1.71401         1.26217       -0.188373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79160720     iterations=    10 aa     -1.14057       -0.263963         1.50265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17681293     iterations=    11 aa     -2.39008         2.05689        0.387083E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32776666     iterations=    15 aa      1.14217         1.06722         1.29725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44132611     iterations=     8 aa    -0.262220        -1.36232         2.54176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26656268     iterations=    16 aa      1.10040        -2.18803         2.43096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32776666     iterations=     8 aa     0.221752E-01    -1.99740        -2.30664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32776666     iterations=    12 aa     -1.38233         1.17676       -0.958037    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23326980     iterations=    11 aa     0.682501         2.79768       -0.456908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54306860     iterations=    17 aa      1.05233        -2.59082         1.16826    
guidesymopt> BEST orientation guidesym value     -20.79489455     for aa     0.5296708659E-01    0.9880880162         1.115724033     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4250345     RMS=    0.6071275663E-02
guidesymcheck> mean and sd:         0.5376327606        0.4292427631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.9634686393        1.9634686393       -3.7894491173
guidesymcheck> mean and sd:         0.5124518711        0.3935067431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20279 E=    -120.858168761293     steps=  118 RMS= 0.78485E-02 Markov E=    -120.425034462747     t=     1240.7
guidesymopt> initial guidesym value for identity orientation=    -20.07929941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51005926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82287768     iterations=    13 aa    -0.590544E-01    -2.31546        0.693694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56958126     iterations=     9 aa    -0.881386         2.14325         1.10940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07192363     iterations=     9 aa    -0.984882         1.52693        0.449503    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82287768     iterations=    13 aa     -1.52194        -1.61954       -0.883671E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51005926     iterations=     7 aa     -2.41921       -0.660933         1.20886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33935336     iterations=    14 aa    -0.895153       -0.991846         1.11790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99327248     iterations=    12 aa      1.05292        -1.21555        -1.49221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23654780     iterations=    11 aa     -3.12975       -0.566951        0.308380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99327248     iterations=     9 aa      1.28180        0.697510        0.707834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10286498     iterations=    12 aa    -0.124569        -2.07339       -0.135829E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82287768     iterations=    16 aa      2.20317        -1.75382         1.39623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32746881     iterations=     8 aa     0.160311        -1.48059       -0.947782    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82287768     iterations=    12 aa     0.891565        0.356564       -0.956035    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82287768     iterations=    11 aa     -2.44233        0.753803        -1.17940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71677037     iterations=    18 aa    -0.940307        0.432615        0.468885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23654780     iterations=    11 aa      2.31045         1.90198       -0.213673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43166759     iterations=    14 aa     -1.04291        0.352327E-01    0.105037    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82356520     iterations=    14 aa    -0.732621        -1.35212        -2.33074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33935336     iterations=    12 aa    -0.405984E-01     2.39584         1.71150    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82356520     iterations=     7 aa     0.435761        -1.10659       -0.868370    
guidesymopt> BEST orientation guidesym value     -20.82356520     for aa     0.4357607211        -1.106588062       -0.8683698185     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8581688     RMS=    0.7848528670E-02
guidesymcheck> mean and sd:         0.4470882991        0.3510274725 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.2280311461        2.2280311461       -3.8344924844
guidesymcheck> mean and sd:         0.4886044507        0.4220389909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.6934507403        3.5301369235       -3.8412391524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20280 E=    -119.141581910221     steps=   87 RMS= 0.63863E-02 Markov E=    -120.858168761293     t=     1240.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20281 E=    -119.660224811718     steps=  173 RMS= 0.74554E-02 Markov E=    -120.858168761293     t=     1240.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20282 E=    -120.321517457662     steps=   71 RMS= 0.61058E-02 Markov E=    -120.858168761293     t=     1240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20283 E=    -120.107435542930     steps=  116 RMS= 0.77703E-02 Markov E=    -120.858168761293     t=     1240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20284 E=    -120.948036277138     steps=   98 RMS= 0.79490E-02 Markov E=    -120.858168761293     t=     1241.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.97020831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73929439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12898506     iterations=     9 aa    -0.979931         1.24406        -1.84472    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73929439     iterations=    13 aa     -2.03430        -1.02056       -0.444285    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73929439     iterations=     9 aa     0.223740        -2.36731        0.816882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73929439     iterations=    11 aa      2.86261        -1.16401         1.43054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88634502     iterations=     7 aa    -0.153580       -0.493058        -2.01060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35083367     iterations=    12 aa    -0.633491       -0.385479         2.34330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54507327     iterations=    18 aa    -0.847467       -0.630996       -0.633445    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73929439     iterations=    15 aa     0.764852        0.504767       -0.549719    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96221668     iterations=     9 aa     0.869266       -0.672808        0.113148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10793009     iterations=    15 aa    -0.318485        0.135478        -2.95114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10793009     iterations=     8 aa     0.294287       -0.185988         2.97084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99802265     iterations=     8 aa    -0.241553         1.85901       -0.247705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54507327     iterations=    15 aa     0.239361         2.14241        0.557459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35083367     iterations=     9 aa    -0.357588        -2.73826       -0.703467    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96221668     iterations=    10 aa      1.12331       -0.225815        0.935519    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96221668     iterations=    10 aa     0.697453       -0.854645       -0.295294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73929439     iterations=    15 aa     -2.42314        0.589068E-01   -0.923981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73929439     iterations=     9 aa      1.30395        -2.23186         1.17869    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96221668     iterations=    11 aa    -0.400829         2.10784       -0.806430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94792847     iterations=    12 aa    -0.195199         1.94455       -0.195017E-01
guidesymopt> BEST orientation guidesym value     -20.96221668     for aa    -0.4008294761         2.107835595       -0.8064298607     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9480363     RMS=    0.7949005948E-02
guidesymcheck> mean and sd:         0.4525418166        0.3664719445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8139156490        1.8139156490       -3.8396774660
guidesymcheck> mean and sd:         0.4236292656        0.3203998643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20285 E=    -120.857985039499     steps=   66 RMS= 0.63607E-02 Markov E=    -120.948036277138     t=     1241.1
guidesymopt> initial guidesym value for identity orientation=    -19.90683442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80101778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80101778     iterations=    13 aa     0.543749        0.699987       -0.161357E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04465400     iterations=     8 aa    -0.230807        0.515364         1.93685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97364128     iterations=    10 aa      2.18114        0.932775        -1.52116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80101778     iterations=    17 aa     0.947648        0.182316        -1.35417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14535476     iterations=    25 aa     -1.88597       -0.678737        -2.05623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94957036     iterations=     5 aa      2.56710        -1.02162        0.536931    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81267458     iterations=    12 aa     0.330656E-01     2.25356        -1.02735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03530027     iterations=    18 aa    -0.861646         2.84569        -1.88015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00051599     iterations=    12 aa      1.41322       -0.185356         2.65409    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81267458     iterations=    17 aa      1.17395        0.729812         2.22280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94957036     iterations=    12 aa     -2.04528        -1.99057       -0.664159    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40573052     iterations=    16 aa      2.33742        0.119776E-01    -1.10786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40573052     iterations=    14 aa     0.167366        -1.11259         1.31969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80101778     iterations=    16 aa     -2.49169        0.579074        -1.10700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80101778     iterations=    14 aa     0.868287        0.334029        -1.02737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75922479     iterations=    10 aa      2.20217       -0.203668        0.726156    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81267458     iterations=     9 aa     -1.72979         1.14531        0.151984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48064399     iterations=    24 aa      1.00228        -1.14388         2.89183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05151897     iterations=    14 aa      1.29131         2.66675       -0.416078E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00051599     iterations=     8 aa      1.28549       -0.350020         2.43358    
guidesymopt> BEST orientation guidesym value     -20.81267458     for aa     -1.729787188         1.145308198        0.1519840724     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8579850     RMS=    0.6360676695E-02
guidesymcheck> mean and sd:         0.4804328321        0.4437031076 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        2.1722038547        2.1722038547       -3.6574558219
      17        2.2177524020        2.2177524020       -3.7940893762
guidesymcheck> suggest replacing atom       17 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20286 E=     -119.1830122259 steps=   83 RMS= 0.58665E-02                               t=     1241.2
guidesymcheck> suggest replacing atom       56 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20287 E=     -120.8579151918 steps=   36 RMS= 0.73954E-02                               t=     1241.2
guidesymcheck> mean and sd:         0.4318059325        0.3255237039 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20288 E=    -120.939007063657     steps=  131 RMS= 0.79347E-02 Markov E=    -120.857985039499     t=     1241.3
guidesymopt> initial guidesym value for identity orientation=    -19.96762128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91429844    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91429844     iterations=    13 aa     0.826573        0.438632       -0.752325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08392265     iterations=    38 aa    -0.207122        0.514557E-02    -2.60668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04792822     iterations=     9 aa      1.18499        0.276010       -0.476324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09866403     iterations=    15 aa      1.43852         2.64021        0.986497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33389979     iterations=    25 aa     0.904015         1.79617        -1.62046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97433469     iterations=    10 aa     -2.85478        -1.12319       -0.614947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08392265     iterations=     8 aa    -0.405223         2.97307        0.948074E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91429844     iterations=    18 aa      1.07566       -0.164183        -1.91884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83978643     iterations=    16 aa      2.19327       -0.152376        0.678557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04172211     iterations=    17 aa      1.56185         2.50316       -0.669959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04172211     iterations=    18 aa     0.533552        0.793607E-01     1.88503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07710431     iterations=    11 aa      1.10684         1.39208        -1.27984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68194170     iterations=    14 aa      1.19467        0.675691         2.16511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08392265     iterations=     8 aa    -0.149142       -0.814306E-01    -1.56078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07710431     iterations=    14 aa     -1.34013        -1.16491        -1.58925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83978643     iterations=    17 aa     -1.10472       -0.636207         2.09889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45997516     iterations=     7 aa      1.38824        -2.54055        -1.43620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90747258     iterations=     9 aa     -2.03901         1.27398         1.24554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68194170     iterations=    39 aa      1.14305        0.947156         2.45041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83978643     iterations=    16 aa    -0.888947        0.509133        0.241378    
guidesymopt> BEST orientation guidesym value     -20.91429844     for aa      1.075663791       -0.1641832766        -1.918844552     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9390071     RMS=    0.7934748620E-02
guidesymcheck> mean and sd:         0.4321830803        0.3734446815 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.6082971851        1.6082971851       -3.5353144904
      21        1.7073113969        1.7073113969       -3.7157340542
guidesymcheck> suggest replacing atom       21 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20289 E=     -119.5134888343 steps=   34 RMS= 0.78413E-02                               t=     1241.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20290 E=     -119.7337980148 steps=   61 RMS= 0.59349E-02                               t=     1241.4
guidesymcheck> mean and sd:         0.4529535571        0.4020348483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.8723783073        2.3506356959       -3.2395845778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20291 E=    -119.733388295038     steps=   65 RMS= 0.66991E-02 Markov E=    -120.939007063657     t=     1241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20292 E=    -120.949159468455     steps=   82 RMS= 0.64878E-02 Markov E=    -120.939007063657     t=     1241.5
guidesymopt> initial guidesym value for identity orientation=    -20.03231288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96952873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23911739     iterations=    10 aa     0.527446        -1.25645         1.53102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05672617     iterations=    15 aa     0.239668         1.13087       -0.642797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16021918     iterations=     8 aa     0.230636E-01   -0.229049         1.43861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85889320     iterations=    14 aa     -2.75845        -1.55010        -1.60880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72990058     iterations=    15 aa      1.05401       -0.350366        0.709365    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96952873     iterations=    12 aa    -0.646499        0.993403         2.30853    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96952873     iterations=    14 aa     -2.27377       -0.508316       -0.701525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35121692     iterations=    15 aa     -1.79334        0.291554         1.07036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26620872     iterations=     8 aa    -0.945991        0.640894        -1.00067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13006807     iterations=    18 aa      1.23842       -0.618342        -1.65407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14926531     iterations=    21 aa     -1.71995       -0.925735         1.34405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16021918     iterations=    12 aa     0.256428       -0.197293         3.05695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05951638     iterations=    13 aa      2.01257       -0.561247E-01    -2.48130    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96952873     iterations=    17 aa      1.08194       -0.235198        -2.01119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13006807     iterations=    13 aa      1.26675       -0.353920        -1.33488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72990058     iterations=    16 aa    -0.330569        -1.27438        -1.95622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21862725     iterations=     8 aa     0.204323        0.715891        -2.37210    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96952873     iterations=    25 aa     0.386784        -2.36451        0.882044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72990058     iterations=     9 aa     -2.20630       -0.638578         1.16255    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96952873     iterations=    11 aa    -0.166366        -2.31060        0.656124    
guidesymopt> BEST orientation guidesym value     -20.96952873     for aa     0.9374765100        0.2458302800        -1.159155291     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9491595     RMS=    0.6487831826E-02
guidesymcheck> mean and sd:         0.4259208891        0.3315487013 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5126425715        1.5126425715       -3.7193447885
guidesymcheck> mean and sd:         0.4620885107        0.3890608823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7826119268        2.2264090480       -3.3894758276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20293 E=    -119.649546414910     steps=   84 RMS= 0.77220E-02 Markov E=    -120.949159468455     t=     1241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20294 E=    -120.545080081559     steps=  122 RMS= 0.72347E-02 Markov E=    -120.949159468455     t=     1241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20295 E=    -120.947502764790     steps=   94 RMS= 0.74945E-02 Markov E=    -120.949159468455     t=     1241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20296 E=    -119.205040917197     steps=  122 RMS= 0.70507E-02 Markov E=    -120.947502764790     t=     1241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20297 E=    -119.339542960852     steps=   76 RMS= 0.50895E-02 Markov E=    -120.947502764790     t=     1241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20298 E=    -120.232930576797     steps=   75 RMS= 0.78849E-02 Markov E=    -120.947502764790     t=     1241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20299 E=    -120.107380846563     steps=  141 RMS= 0.65397E-02 Markov E=    -120.947502764790     t=     1241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20300 E=    -120.145563155143     steps=   79 RMS= 0.61250E-02 Markov E=    -120.947502764790     t=     1242.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20301 E=    -119.774946317914     steps=  167 RMS= 0.75888E-02 Markov E=    -120.947502764790     t=     1242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20302 E=    -120.949437059915     steps=   56 RMS= 0.38050E-02 Markov E=    -120.947502764790     t=     1242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20303 E=    -119.510613921691     steps=  111 RMS= 0.77904E-02 Markov E=    -120.949437059915     t=     1242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20304 E=    -120.949272637764     steps=   57 RMS= 0.60210E-02 Markov E=    -120.949437059915     t=     1242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20305 E=    -121.088268570019     steps=   58 RMS= 0.45796E-02 Markov E=    -120.949272637764     t=     1242.2
guidesymopt> initial guidesym value for identity orientation=    -19.87113662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95401806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04366608     iterations=    10 aa     -1.09393         1.40889        -1.14727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90478710     iterations=    10 aa      1.12524       -0.470848         2.19586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21185275     iterations=    13 aa      2.01915        0.598191        -2.25024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90478710     iterations=    10 aa      1.10220       -0.493467         2.15335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21185275     iterations=     7 aa     -1.84107        0.208047         1.85461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99844112     iterations=    12 aa    -0.851023       -0.250504        -2.18414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04366608     iterations=    19 aa     -1.58566        0.465186       -0.217994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04878472     iterations=    13 aa      1.72413        -1.23924         1.00176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90478710     iterations=     6 aa     -2.65457        0.436477         1.38973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89582188     iterations=    10 aa     0.289745        0.904127        0.730661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21185275     iterations=    12 aa     -1.12935         1.09080        0.885631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89582188     iterations=     8 aa    -0.791756        0.991549         2.49367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89582188     iterations=    11 aa    -0.113145         1.02380         1.50041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89582188     iterations=     7 aa     -2.18740       -0.671461       -0.615068    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95401806     iterations=    14 aa     -1.54068         1.35191        0.274328E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62486173     iterations=    10 aa    -0.669456        -2.41575        -1.29060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89582188     iterations=    13 aa     -1.73057        -1.39534       -0.207042    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95401806     iterations=    11 aa     0.753375       -0.791536       -0.121903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62486173     iterations=    11 aa    -0.915121        0.416151        0.337716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85762439     iterations=    14 aa     0.390792       -0.699844        -1.55518    
guidesymopt> BEST orientation guidesym value     -20.95401806     for aa     0.7533752563       -0.7915363991       -0.1219031736     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0882686     RMS=    0.4579588993E-02
guidesymcheck> mean and sd:         0.4317376519        0.3189567887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4083960851        1.4083960851       -3.5175863911
guidesymcheck> mean and sd:         0.4850293759        0.4311659786 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.8758541632        2.2545150125       -3.7643460203
      17        2.2976688047        2.6231827747       -3.7570628741
guidesymcheck> suggest replacing atom       17 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20306 E=     -120.5252256946 steps=   77 RMS= 0.75504E-02                               t=     1242.3
guidesymcheck> suggest replacing atom       56 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20307 E=     -121.0878546802 steps=   43 RMS= 0.59147E-02                               t=     1242.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20308 E=    -121.088260542541     steps=   57 RMS= 0.61438E-02 Markov E=    -121.088268570019     t=     1242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20309 E=    -119.436918479943     steps=   85 RMS= 0.77057E-02 Markov E=    -121.088260542541     t=     1242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20310 E=    -121.088534063364     steps=   70 RMS= 0.46195E-02 Markov E=    -121.088260542541     t=     1242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20311 E=    -120.648797942851     steps=  104 RMS= 0.72043E-02 Markov E=    -121.088534063364     t=     1242.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20312 E=    -121.087747345121     steps=   98 RMS= 0.61317E-02 Markov E=    -121.088534063364     t=     1242.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20313 E=    -118.255813144574     steps=   93 RMS= 0.67370E-02 Markov E=    -121.087747345121     t=     1242.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20314 E=    -120.630357952921     steps=   98 RMS= 0.67731E-02 Markov E=    -121.087747345121     t=     1242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20315 E=    -119.250037818817     steps=  119 RMS= 0.79023E-02 Markov E=    -121.087747345121     t=     1242.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20316 E=    -120.950263483356     steps=   74 RMS= 0.72225E-02 Markov E=    -121.087747345121     t=     1242.8
guidesymopt> initial guidesym value for identity orientation=    -20.06100830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84487788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25384105     iterations=     9 aa      1.98615       -0.130964        0.319797E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25384105     iterations=     8 aa      1.98939        0.186731        0.237492    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84487788     iterations=    11 aa     -1.05752        -1.13011         2.75092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04033050     iterations=     7 aa     -1.72306        0.647599         2.22290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09025975     iterations=    20 aa    -0.410796E-01    0.616525E-01    -2.81450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12979686     iterations=    14 aa    -0.456070         2.14131        -1.75588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81771989     iterations=    15 aa     0.128011E-02     1.00076         1.20552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01744674     iterations=     9 aa     0.378862         1.91241         1.11530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66890596     iterations=     8 aa      2.43707        0.322011       -0.776346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91807501     iterations=     8 aa     0.572803        -2.38965        -2.01224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52237544     iterations=    12 aa     -1.30489         1.69042       -0.255203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82508201     iterations=    10 aa      2.12369       -0.450400        0.481215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91807501     iterations=    12 aa    -0.544800        -1.47079         1.56138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87303918     iterations=     8 aa     0.428131        0.885252         1.75060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66890596     iterations=    18 aa      2.08532         1.10422       -0.449126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82508201     iterations=    14 aa    -0.219238         1.08069        -1.35862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07016422     iterations=     7 aa      1.89192        -1.05112         1.11977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04033050     iterations=     7 aa      1.47715        0.581421        -1.63703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09025975     iterations=    15 aa     0.203386E-01   -0.718472E-01     2.84315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52237544     iterations=    11 aa      1.13421        0.264583         1.67099    
guidesymopt> BEST orientation guidesym value     -20.84487788     for aa      1.812742020        -1.112223245        0.2499078882     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9502635     RMS=    0.7222503956E-02
guidesymcheck> mean and sd:         0.4996365979        0.3373921646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4794945612        0.3311859851 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5336786935        2.4857867842       -3.5981003464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20317 E=    -119.768771558960     steps=  102 RMS= 0.78680E-02 Markov E=    -120.950263483356     t=     1242.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20318 E=    -121.086538438903     steps=   67 RMS= 0.66762E-02 Markov E=    -120.950263483356     t=     1242.9
guidesymopt> initial guidesym value for identity orientation=    -20.15430670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92099291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90052857     iterations=    16 aa    -0.837661        -2.05948        0.328049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28841191     iterations=     9 aa    -0.476603       -0.786028         2.85716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90052857     iterations=    24 aa     -2.05707         2.01614        -1.45292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74997125     iterations=     9 aa      2.31827        0.645331       -0.649338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13079731     iterations=     8 aa      1.57530       -0.746661       -0.595499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57822176     iterations=     8 aa      1.10360        0.784192         2.32237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74997125     iterations=     7 aa      2.17106        0.949975       -0.517083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09909061     iterations=     9 aa      1.25750        0.734636         1.18694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74997125     iterations=    13 aa    -0.691956       -0.483214       -0.603756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48677062     iterations=    10 aa     0.401699       -0.792591       -0.929772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14484183     iterations=    11 aa    -0.367992         1.53424         2.19695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10549062     iterations=    13 aa     0.987604        -1.07079       -0.763222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74997125     iterations=    12 aa      1.97798         1.25117       -0.369525    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28841191     iterations=    10 aa      2.34484         1.36251        0.731185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90052857     iterations=    15 aa     -1.11633        -1.90603        0.169432    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92099291     iterations=     9 aa    -0.515927        0.914215       -0.565034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90052857     iterations=    13 aa     -1.52416        -1.59366       -0.907284E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48677062     iterations=     8 aa    -0.601617        -1.07729        -2.69822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57822176     iterations=    19 aa     -1.50892        -2.42950         1.59585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90052857     iterations=     9 aa      1.04443        0.634920E-01    -1.52163    
guidesymopt> BEST orientation guidesym value     -20.92099291     for aa    -0.5159268511        0.9142148557       -0.5650342415     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0865384     RMS=    0.6676205151E-02
guidesymcheck> mean and sd:         0.4640963277        0.3064326974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4110835710        1.4110835710       -3.7450598460
guidesymcheck> mean and sd:         0.4873176468        0.3376461837 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20319 E=    -121.085479034497     steps=   98 RMS= 0.65049E-02 Markov E=    -121.086538438903     t=     1243.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20320 E=    -119.699030450580     steps=  135 RMS= 0.70918E-02 Markov E=    -121.085479034497     t=     1243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20321 E=    -119.414505528268     steps=  164 RMS= 0.74648E-02 Markov E=    -121.085479034497     t=     1243.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20322 E=    -121.086782707716     steps=   78 RMS= 0.60398E-02 Markov E=    -121.085479034497     t=     1243.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20323 E=    -121.040964108087     steps=  102 RMS= 0.66787E-02 Markov E=    -121.086782707716     t=     1243.3
guidesymopt> initial guidesym value for identity orientation=    -20.12733919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20251728    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48504576     iterations=    13 aa      1.45282         2.37772        -1.26612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91173334     iterations=    10 aa     0.132668       -0.323259        -1.02350    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93659263     iterations=    19 aa     -1.16337       -0.452360         1.97926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77679605     iterations=    13 aa     -2.39063         1.02719        -1.27423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86024924     iterations=    12 aa    -0.966188        -1.30581        0.765014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27720588     iterations=     6 aa      1.03130         1.39752        -1.32835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11006570     iterations=    11 aa    -0.852782         1.64800        -1.08427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04842445     iterations=    14 aa     0.464569       -0.179386        -2.77928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00580024     iterations=     6 aa      1.93508        -1.72444        0.268162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27171586     iterations=    13 aa      2.47989       -0.387725        0.268101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68620727     iterations=    17 aa      2.46142        0.154820       -0.807096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68620727     iterations=    13 aa    -0.309216         2.43200        0.772649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20251728     iterations=     9 aa     0.577793E-01    0.591516E-01    -2.42839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11377852     iterations=     8 aa      1.48149       -0.160520       -0.559186E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27171586     iterations=     8 aa    -0.504855        0.420234       -0.419467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77679605     iterations=    12 aa     -2.43088        0.485098        -1.11727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39455882     iterations=     7 aa      1.49349        -1.45453       -0.853927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13589673     iterations=    13 aa     0.966748        -1.73892        -1.44746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77679605     iterations=    14 aa     -2.12643       -0.784912       -0.591642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68620727     iterations=    10 aa    -0.597018       -0.579692       -0.243770    
guidesymopt> BEST orientation guidesym value     -20.93659263     for aa     -1.163372801       -0.4523600289         1.979259800     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0409641     RMS=    0.6678680136E-02
guidesymcheck> mean and sd:         0.4618041503        0.3117613951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5825576859        1.5825576859       -3.7233865132
guidesymcheck> mean and sd:         0.4797886462        0.3492543494 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20324 E=    -120.076373694541     steps=  136 RMS= 0.71237E-02 Markov E=    -121.040964108087     t=     1243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20325 E=    -119.654848890446     steps=  154 RMS= 0.69737E-02 Markov E=    -121.040964108087     t=     1243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20326 E=    -121.036831323741     steps=   71 RMS= 0.67812E-02 Markov E=    -121.040964108087     t=     1243.6
guidesymopt> initial guidesym value for identity orientation=    -20.19339959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94342037    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94342037     iterations=    15 aa      1.25747        -1.70569       -0.228437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51568447     iterations=    13 aa    -0.396765        -1.24580        -2.14158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51568447     iterations=    15 aa    -0.339375        -3.30518         1.59246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51568447     iterations=     7 aa      1.12190        0.478525E-01     1.29449    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94342037     iterations=    10 aa     -1.04083        0.256827        0.910828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83247919     iterations=    22 aa      1.10285       -0.931507        -2.83424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83247919     iterations=    20 aa      1.08904        -2.24998         1.15133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73865606     iterations=    15 aa    -0.740326       -0.425424       -0.749714    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94342037     iterations=    14 aa    -0.720887        0.737489       -0.959111E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94342037     iterations=    14 aa    -0.177432        -2.29712        -1.02549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95808052     iterations=     7 aa    -0.605027         1.32971        0.972210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53237547     iterations=    10 aa     0.372213       -0.800669       -0.911587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12948782     iterations=     7 aa     0.968084        -1.09098        -1.06564    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94342037     iterations=    10 aa      2.26750        0.232569        0.966942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17968968     iterations=     7 aa     0.700244         2.55036        -1.63819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73865606     iterations=    16 aa      1.21679         1.96485        0.980572E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12948782     iterations=     9 aa      1.37869       -0.449382E-01    0.284623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17720456     iterations=     8 aa     -1.01468        -1.68879        0.754527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73865606     iterations=    10 aa     -1.65043         2.13245         1.15153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97908101     iterations=    11 aa     0.204710        -1.94449       -0.933446E-01
guidesymopt> BEST orientation guidesym value     -20.94342037     for aa    -0.1774322639        -2.297123725        -1.025489628     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0368313     RMS=    0.6781152232E-02
guidesymcheck> mean and sd:         0.4841493831        0.3520588441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5421151748        1.5421151748       -3.4099726633
guidesymcheck> mean and sd:         0.4654852689        0.3107221791 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5009098897        2.9316839365       -3.7277239555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20327 E=    -120.777715286773     steps=   59 RMS= 0.67097E-02 Markov E=    -121.036831323741     t=     1243.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20328 E=    -121.038441366999     steps=   81 RMS= 0.79618E-02 Markov E=    -121.036831323741     t=     1243.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20329 E=    -119.908453252863     steps=   55 RMS= 0.72914E-02 Markov E=    -121.038441366999     t=     1243.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20330 E=    -118.788777742748     steps=  140 RMS= 0.60278E-02 Markov E=    -121.038441366999     t=     1243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20331 E=    -121.041141120125     steps=   62 RMS= 0.64020E-02 Markov E=    -121.038441366999     t=     1243.8
guidesymopt> initial guidesym value for identity orientation=    -20.22951243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93629484    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84852926     iterations=    13 aa    -0.807689        0.994455         2.45590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38542124     iterations=    12 aa     0.139376         1.71410        -2.61114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31057680     iterations=    11 aa    -0.317206E-01    0.632254E-01    0.709369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38542124     iterations=    11 aa      1.73231        -1.04821       -0.584880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13919872     iterations=     9 aa     0.890289        -1.17993        -1.20048    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78864746     iterations=    13 aa     -1.03748        0.341505        -2.33175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88632826     iterations=     9 aa      1.13958        -1.76383        -2.09117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84852926     iterations=    13 aa     0.876644        0.422537       -0.815574    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93629484     iterations=    14 aa      1.67164        -1.29304        0.967184E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84852926     iterations=    13 aa      1.12867       -0.282511        -2.06813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31057680     iterations=    19 aa     -1.07984         3.02173       -0.256725E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05734464     iterations=     8 aa     0.667826        0.419488         1.31519    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93629484     iterations=    13 aa     -1.16800       -0.368069         1.87182    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12039988     iterations=    11 aa      2.82866       -0.700744       -0.204975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02443734     iterations=     9 aa     0.936253         2.82530       -0.505409    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93629484     iterations=    12 aa      1.37041        -1.61168       -0.151318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48614480     iterations=     9 aa      1.40036         1.63679        0.127690    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93629484     iterations=    26 aa      2.23586        0.932129         1.24200    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93629484     iterations=     6 aa      2.18805         1.16749         1.32216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58556470     iterations=    16 aa     0.162777       -0.912247        -1.39049    
guidesymopt> BEST orientation guidesym value     -20.93629484     for aa      1.671644787        -1.293041704        0.9671840577E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0411411     RMS=    0.6402042965E-02
guidesymcheck> mean and sd:         0.4834468722        0.3511964931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5748169577        1.5748169577       -3.3971282935
guidesymcheck> mean and sd:         0.4618312593        0.3072651518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5003540853        2.9815793072       -3.7255701837
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20332 E=    -118.556976379167     steps=   88 RMS= 0.75075E-02 Markov E=    -121.041141120125     t=     1243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20333 E=    -120.412899131938     steps=   71 RMS= 0.65083E-02 Markov E=    -121.041141120125     t=     1244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20334 E=    -121.085296538983     steps=   65 RMS= 0.64050E-02 Markov E=    -121.041141120125     t=     1244.0
guidesymopt> initial guidesym value for identity orientation=    -20.17436555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92079860    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78448569     iterations=    16 aa     0.708082         2.22115        0.340954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13960635     iterations=     8 aa     -1.01169         1.56979        -1.37545    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92079860     iterations=    18 aa    -0.686123        -2.31385        -1.23083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08603867     iterations=    13 aa     -3.30360        0.368895        0.298768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14543395     iterations=    10 aa      1.07939        0.486775         1.37458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89307335     iterations=    12 aa     0.273892E-02     1.00969         1.25056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97230064     iterations=     7 aa      1.19082        0.923185        -1.23381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13960635     iterations=     8 aa     0.854861        -1.46832        -1.54588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12957269     iterations=     8 aa     -1.21703         1.45949       -0.971503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98621977     iterations=     7 aa      1.69095        0.333632        -2.57947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56288911     iterations=    11 aa     -2.21291        0.950968E-01    0.736684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78448569     iterations=    15 aa      2.34501        -1.59846        -1.25727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24249480     iterations=    10 aa     0.811291E-02    0.656164E-01   -0.833375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56288911     iterations=     9 aa     -1.48858         1.51526       -0.136396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97230064     iterations=     8 aa     0.385442        -1.74351        0.549681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78448569     iterations=    15 aa    -0.811241       -0.327994        -1.01765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28046673     iterations=    14 aa      2.30322        -1.01365        0.431948E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08600531     iterations=    10 aa     0.606830       -0.312837        -2.88081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78448569     iterations=    14 aa    -0.618316       -0.567603       -0.345277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24249480     iterations=    13 aa      3.00214        0.920926        0.100864    
guidesymopt> BEST orientation guidesym value     -20.92079860     for aa    -0.6861232504        -2.313846249        -1.230832879     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0852965     RMS=    0.6404963269E-02
guidesymcheck> mean and sd:         0.4832556547        0.3371123952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5007661033        1.5007661033       -3.7432241279
guidesymcheck> mean and sd:         0.4627030066        0.3045891679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5075033342        3.0082694374       -3.7432241279
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20335 E=    -118.648444935724     steps=   94 RMS= 0.77899E-02 Markov E=    -121.085296538983     t=     1244.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20336 E=    -121.107657932247     steps=   56 RMS= 0.73455E-02 Markov E=    -121.085296538983     t=     1244.1
guidesymopt> initial guidesym value for identity orientation=    -20.04181864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99729271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99729271     iterations=    11 aa     0.430734        -2.12620       -0.727162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50666710     iterations=    11 aa      1.84317        -2.44951        -1.38994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76213332     iterations=    19 aa    -0.172749        -2.31012        0.720229    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95113070     iterations=     9 aa     -1.58357         2.05173        0.654914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13586441     iterations=    25 aa     -2.19951       -0.511623        -2.24425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59682424     iterations=     8 aa     0.633502E-01     2.44435       -0.941787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17851587     iterations=     9 aa    -0.124570        0.190437E-01    -2.01742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11123850     iterations=     9 aa      1.22919         1.29594        0.339576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50666710     iterations=    15 aa      2.21248        0.756611       -0.603932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59682424     iterations=    12 aa      2.85764         1.46985        -1.40008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16506239     iterations=     7 aa      1.34396       -0.579672       -0.823461E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05357204     iterations=    13 aa      1.76769        -1.12003       -0.974543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76213332     iterations=    15 aa    -0.303480E-01     1.02011         1.42888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13586441     iterations=     6 aa     -1.89076        0.235435         1.77801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50666710     iterations=    11 aa     -2.57689         1.45667         1.37659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50666710     iterations=    13 aa     0.430213       -0.970556         1.98873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76213332     iterations=    10 aa      1.06800       -0.765383        -2.60778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76213332     iterations=    11 aa      1.04812       -0.574402E-01    -1.61790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76213332     iterations=    11 aa     0.191145E-02    -2.34135        0.794978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50666710     iterations=    14 aa    -0.331893       -0.825166        0.517599    
guidesymopt> BEST orientation guidesym value     -20.99729271     for aa     0.4307343566        -2.126204011       -0.7271624460     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1076579     RMS=    0.7345458144E-02
guidesymcheck> mean and sd:         0.4780598836        0.3578694367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478271928        0.3128448301 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20337 E=    -120.047070303071     steps=  136 RMS= 0.54117E-02 Markov E=    -121.107657932247     t=     1244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20338 E=    -121.108025672983     steps=   53 RMS= 0.66536E-02 Markov E=    -121.107657932247     t=     1244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20339 E=    -120.454969338110     steps=  162 RMS= 0.71216E-02 Markov E=    -121.108025672983     t=     1244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20340 E=    -120.182324175050     steps=  135 RMS= 0.50665E-02 Markov E=    -121.108025672983     t=     1244.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20341 E=    -120.464268221810     steps=   72 RMS= 0.56407E-02 Markov E=    -121.108025672983     t=     1244.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20342 E=    -121.142038809308     steps=   67 RMS= 0.59601E-02 Markov E=    -121.108025672983     t=     1244.5
guidesymopt> initial guidesym value for identity orientation=    -20.01693524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97662717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70587660     iterations=    12 aa     -1.69522        -1.43648       -0.135523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36924360     iterations=     8 aa     -1.28793        -1.28932         1.16862    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97662717     iterations=    15 aa      1.52093        -1.41871        0.466771E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97662717     iterations=     7 aa     -1.13135        0.105803         1.18858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11192155     iterations=     9 aa     -1.90935        0.177496         1.81521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04969699     iterations=    16 aa     0.133034E-01    0.279153       -0.628303    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49120527     iterations=    25 aa      2.41943        0.437485E-01   -0.902343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49120527     iterations=     7 aa     0.480847       -0.993307         2.05882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10928492     iterations=    19 aa     -1.56214       -0.922918        -1.88504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70587660     iterations=    15 aa     -1.76384        -1.35643       -0.187598    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97662717     iterations=     6 aa      1.00921         1.17825        -2.63982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70587660     iterations=    17 aa    -0.112238        -2.32612        0.743124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49225861     iterations=    23 aa    -0.561395         2.27652       -0.706804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12044402     iterations=    12 aa     -1.67667         2.58551        0.410654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12044402     iterations=     9 aa     0.121321       -0.325787         2.43868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83651602     iterations=    10 aa     -1.24073        -2.14051        0.857251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12533058     iterations=     7 aa    -0.473723       -0.647622         2.54020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40500235     iterations=    19 aa     -1.13934        0.579598        -2.14097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40500235     iterations=    19 aa    -0.372049       -0.984370        0.877483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78570149     iterations=    12 aa     -2.16386        0.274740        -2.19753    
guidesymopt> BEST orientation guidesym value     -20.97662717     for aa     -1.131352059        0.1058027684         1.188584469     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1420388     RMS=    0.5960056681E-02
guidesymcheck> mean and sd:         0.4422407290        0.3041112112 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4575530147        0.3252661215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20343 E=    -120.769368769598     steps=   61 RMS= 0.63178E-02 Markov E=    -121.142038809308     t=     1244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20344 E=    -121.140848202111     steps=   59 RMS= 0.78614E-02 Markov E=    -121.142038809308     t=     1244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20345 E=    -121.142513506733     steps=   71 RMS= 0.48914E-02 Markov E=    -121.140848202111     t=     1244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20346 E=    -119.103040519754     steps=  115 RMS= 0.75218E-02 Markov E=    -121.142513506733     t=     1244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20347 E=    -120.983811215043     steps=   99 RMS= 0.52459E-02 Markov E=    -121.142513506733     t=     1244.8
guidesymopt> initial guidesym value for identity orientation=    -19.92450095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77201687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55360992     iterations=    15 aa     0.736757        -2.32622        0.872415    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41150248     iterations=    24 aa     -1.05663        0.302239        -1.63614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18408882     iterations=    11 aa     0.384284         1.86302         2.12722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09646159     iterations=    22 aa      1.68717         1.22255        0.819577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55360992     iterations=    11 aa     -1.72549        -1.50078       -0.303671    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77201687     iterations=    11 aa     -1.23418       -0.443636         1.98374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75255844     iterations=     8 aa      2.10277       -0.325386        -1.89466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55360992     iterations=    10 aa     -1.90272        -1.30051       -0.423590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19151426     iterations=    22 aa      1.80574        -2.52712       -0.387688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55360992     iterations=    10 aa    -0.174795        0.939519         1.39657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67851778     iterations=    13 aa     0.311126       -0.312444        -2.35658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41150248     iterations=    15 aa    -0.205000         2.41903         1.09700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02971913     iterations=    11 aa    -0.971325         1.97220        0.405437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02971913     iterations=     9 aa    -0.257269       -0.958344       -0.667470    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77201687     iterations=    11 aa     -1.14062        -1.10150         2.66086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55406235     iterations=    15 aa      2.68187        -1.30069         1.44396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19151426     iterations=    18 aa      2.05655        -2.29196       -0.380028    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77201687     iterations=     8 aa      2.22635        0.865692         1.29773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55360992     iterations=    15 aa    -0.743907E-01    0.930366         1.20444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09646159     iterations=     6 aa      1.68069        -1.20954       -0.767598    
guidesymopt> BEST orientation guidesym value     -20.77201687     for aa      2.226345078        0.8656917369         1.297730470     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9838112     RMS=    0.5245934361E-02
guidesymcheck> mean and sd:         0.4932852121        0.3470364779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5351816252        1.5351816252       -3.5776929505
guidesymcheck> mean and sd:         0.4487099213        0.2825075911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20348 E=    -119.021248143413     steps=  139 RMS= 0.64015E-02 Markov E=    -120.983811215043     t=     1244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20349 E=    -120.812850210894     steps=   65 RMS= 0.74947E-02 Markov E=    -120.983811215043     t=     1244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20350 E=    -119.961544348043     steps=   86 RMS= 0.60891E-02 Markov E=    -120.983811215043     t=     1245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20351 E=    -119.856311063840     steps=   67 RMS= 0.68162E-02 Markov E=    -120.983811215043     t=     1245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20352 E=    -119.923039875532     steps=   89 RMS= 0.46276E-02 Markov E=    -120.983811215043     t=     1245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20353 E=    -119.891910997513     steps=   82 RMS= 0.71729E-02 Markov E=    -120.983811215043     t=     1245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20354 E=    -120.556854665588     steps=  101 RMS= 0.50606E-02 Markov E=    -120.983811215043     t=     1245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20355 E=    -120.252163511034     steps=   94 RMS= 0.38183E-02 Markov E=    -120.983811215043     t=     1245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20356 E=    -120.434512543822     steps=   86 RMS= 0.75762E-02 Markov E=    -120.983811215043     t=     1245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20357 E=    -120.984027021913     steps=   65 RMS= 0.60801E-02 Markov E=    -120.983811215043     t=     1245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20358 E=    -119.144957702240     steps=   99 RMS= 0.74712E-02 Markov E=    -120.984027021913     t=     1245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20359 E=    -120.750075590608     steps=   57 RMS= 0.55867E-02 Markov E=    -120.984027021913     t=     1245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20360 E=    -120.741851876760     steps=   91 RMS= 0.73375E-02 Markov E=    -120.984027021913     t=     1245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20361 E=    -118.799594694943     steps=  125 RMS= 0.78487E-02 Markov E=    -120.984027021913     t=     1245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20362 E=    -120.026683181318     steps=   73 RMS= 0.77206E-02 Markov E=    -120.984027021913     t=     1245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20363 E=    -119.526521772694     steps=  165 RMS= 0.67256E-02 Markov E=    -120.984027021913     t=     1245.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20364 E=    -120.934770100723     steps=   92 RMS= 0.63204E-02 Markov E=    -120.984027021913     t=     1245.7
guidesymopt> initial guidesym value for identity orientation=    -20.16334417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18200433    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39068748     iterations=    18 aa     0.946734       -0.582843        0.565129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11568771     iterations=     9 aa      2.35981       -0.396762         1.44997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02972271     iterations=     7 aa     -2.62156        0.981259       -0.714983    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73765651     iterations=     9 aa      1.66349        -1.17480        0.224913    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74785392     iterations=    13 aa      1.12557        -2.23729         1.14789    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74785392     iterations=    10 aa     0.506108        0.790767        0.178003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43209858     iterations=    10 aa     -1.02583         2.04371       -0.578616E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35386088     iterations=    10 aa      2.19990       -0.419504        -1.03883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51699512     iterations=    12 aa     0.584153        -1.13262         2.77009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73765651     iterations=    10 aa    -0.837496        0.733589        0.132634    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74785392     iterations=    12 aa    -0.453486         1.03640         1.96810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73765651     iterations=    13 aa      1.62068        -1.22901        0.182304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36664690     iterations=    13 aa     -1.34970        0.448955        -1.81281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11568771     iterations=     7 aa      1.36605        -1.56577        0.706254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43209858     iterations=     6 aa      2.13695         1.72368        -1.23615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35386088     iterations=    10 aa    -0.503938       -0.993729        0.740629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51699512     iterations=    12 aa      1.96969        -1.75995        -1.15408    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51699512     iterations=     7 aa    -0.237347       -0.922922         1.47632    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74785392     iterations=    10 aa      1.06856        -1.11808        -3.02313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79706107     iterations=    12 aa     -1.86083        0.280094        0.557843E-01
guidesymopt> BEST orientation guidesym value     -20.74785392     for aa     0.5061080956        0.7907667192        0.1780027382     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9347701     RMS=    0.6320353168E-02
guidesymcheck> mean and sd:         0.4656429430        0.3717401920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1853423889        2.1853423889       -3.7118252269
guidesymcheck> mean and sd:         0.4879821170        0.3995175140 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.7750693533        2.4060421362       -3.8277015865
      26        2.0491872107        2.3927109364       -3.5529633903
guidesymcheck> suggest replacing atom       26 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20365 E=     -119.4668327635 steps=   78 RMS= 0.74750E-02                               t=     1245.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20366 E=     -119.9057146196 steps=   63 RMS= 0.63570E-02                               t=     1245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20367 E=    -120.178963605786     steps=   93 RMS= 0.70047E-02 Markov E=    -120.934770100723     t=     1245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20368 E=    -120.999385941596     steps=   77 RMS= 0.44270E-02 Markov E=    -120.934770100723     t=     1245.9
guidesymopt> initial guidesym value for identity orientation=    -19.90608142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74936530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06125564     iterations=    11 aa      1.04051        0.504255        0.969672E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40516732     iterations=    13 aa    -0.773042       -0.599759        0.332764E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74936530     iterations=     9 aa     0.481401         1.27215        -2.02354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79603652     iterations=     7 aa      2.02230        0.563465        -1.36386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03073008     iterations=    10 aa     -2.56004        -1.76278       -0.135290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40516732     iterations=    10 aa      2.21542        0.239908       -0.603640    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85421614     iterations=    17 aa     0.208304         1.03695       -0.573962    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40516732     iterations=    12 aa     -1.06827        0.161418        -1.44410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40516732     iterations=    12 aa    -0.988642        0.900808        -2.46719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69223645     iterations=     9 aa     -2.44068        0.613618        -1.18722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40516732     iterations=    10 aa    -0.963904       -0.265664       -0.684077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03474693     iterations=     8 aa      2.03877        0.430194         1.93224    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74936530     iterations=    11 aa    -0.291056         1.11508       -0.959617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98041502     iterations=    10 aa     0.406952        -1.99833         1.36114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96313023     iterations=     8 aa      1.94790        -2.28450        0.804566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17398299     iterations=     7 aa      1.66444         1.02890        0.973211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79603652     iterations=     8 aa     0.141862E-02    -1.31392        0.468689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24459768     iterations=     8 aa    -0.427472         2.39812       -0.683129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69223645     iterations=     7 aa      1.03085        0.153430        -1.42202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94420271     iterations=     7 aa     0.227684         2.03547        -1.91364    
guidesymopt> BEST orientation guidesym value     -20.74936530     for aa     0.4814012324         1.272153671        -2.023540691     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9993859     RMS=    0.4426996641E-02
guidesymcheck> mean and sd:         0.4608109601        0.2968260065 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4896562324        0.3355457755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6233977858        2.7448261681       -3.7904784108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20369 E=    -119.752449826248     steps=   87 RMS= 0.64773E-02 Markov E=    -120.999385941596     t=     1246.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20370 E=    -120.622889254556     steps=   95 RMS= 0.68333E-02 Markov E=    -120.999385941596     t=     1246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20371 E=    -121.011171126565     steps=   57 RMS= 0.58075E-02 Markov E=    -120.999385941596     t=     1246.1
guidesymopt> initial guidesym value for identity orientation=    -19.93478418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09382364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12950141     iterations=    10 aa     0.635373        -1.70789        0.802843    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64148096     iterations=     7 aa     0.998002        0.209243        -1.29230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92059934     iterations=    16 aa    -0.206353         2.82473        0.604398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38295219     iterations=    13 aa     -1.29503         1.61481       -0.215498E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32649737     iterations=    10 aa     0.623858        -1.41282         2.10667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36531107     iterations=     9 aa    -0.394433       -0.947028        0.988908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38295219     iterations=     9 aa      1.08235       -0.325004         1.05187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16041883     iterations=     8 aa      2.11381        -2.22050       -0.407475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00594453     iterations=    14 aa    -0.675222        0.914175E-01     1.74207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02881071     iterations=    13 aa      1.38117       -0.904789       -0.963700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86692169     iterations=     8 aa     -1.70647        0.458640        0.245636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96624653     iterations=     8 aa      1.67864         1.07927        0.516678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32649737     iterations=    18 aa     0.420707        -1.41148         1.90811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39102753     iterations=     8 aa    -0.528293        -1.07436        -2.11534    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64148096     iterations=    15 aa     0.601118        0.726678       -0.545113E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66826351     iterations=    16 aa     0.581486        -2.02826       -0.641799    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66826351     iterations=    11 aa    -0.903378        -2.21712        -1.35432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09382364     iterations=    10 aa     -1.73859         1.72957        -1.93562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00594453     iterations=     9 aa    -0.684092        0.717816E-01     1.79962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01243693     iterations=     6 aa      1.86637        -1.10729       -0.646067    
guidesymopt> BEST orientation guidesym value     -20.66826351     for aa     0.5814857507        -2.028260391       -0.6417987032     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0111711     RMS=    0.5807511520E-02
guidesymcheck> mean and sd:         0.4970585729        0.3546300392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6640012601        1.6640012601       -3.5452070220
guidesymcheck> mean and sd:         0.4848304939        0.3308493931 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20372 E=    -120.680466811824     steps=   82 RMS= 0.65909E-02 Markov E=    -121.011171126565     t=     1246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20373 E=    -120.988189486222     steps=   71 RMS= 0.69703E-02 Markov E=    -121.011171126565     t=     1246.2
guidesymopt> initial guidesym value for identity orientation=    -20.06385490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57432408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44673492     iterations=    16 aa     0.323042        0.883531        0.553425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33444691     iterations=    11 aa     -1.79849         2.52172        0.433729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14869434     iterations=    12 aa     -2.02317        0.552120        -1.19087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20401868     iterations=    11 aa     -2.03856       -0.382927        -1.65476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85110666     iterations=    14 aa     -2.64683        0.976489        0.957111    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87433198     iterations=    13 aa      1.89214       -0.946620        0.335720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20401868     iterations=     9 aa     -1.47601        -1.10985        -1.06004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44673492     iterations=     9 aa      1.13991       -0.510018        -2.43165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08895760     iterations=    11 aa     -2.57581       -0.544415       -0.370135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57432408     iterations=    12 aa     -1.34998        0.315747        -1.81249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42268086     iterations=    10 aa    -0.474465         2.39017         1.02805    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16981784     iterations=     9 aa     -1.06888        -1.11687         1.66826    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14869434     iterations=    14 aa    -0.765419         1.50036         2.31044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47668172     iterations=    12 aa     0.619776        -2.45616         1.04551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24861326     iterations=    17 aa    -0.690095       -0.484426         2.79313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33444691     iterations=     8 aa      2.39139         1.57571       -0.350534E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50691902     iterations=     9 aa     0.889441       -0.421796        0.810785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11972383     iterations=    11 aa     -1.38215        0.840061        0.994667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11552983     iterations=    16 aa    -0.469221        -1.68781       -0.695812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20401868     iterations=    14 aa     0.323843         1.38228       -0.592361E-01
guidesymopt> BEST orientation guidesym value     -20.87433198     for aa      1.892142503       -0.9466200391        0.3357203239     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9881895     RMS=    0.6970268368E-02
guidesymcheck> mean and sd:         0.4237632856        0.2902669717 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4200250323        1.4200250323       -3.5558057200
guidesymcheck> mean and sd:         0.4372529999        0.3115414016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4098866672        1.5890324936       -3.6352339826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20374 E=    -120.006487833809     steps=  104 RMS= 0.63660E-02 Markov E=    -120.988189486222     t=     1246.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20375 E=    -119.921134924948     steps=   93 RMS= 0.67872E-02 Markov E=    -120.988189486222     t=     1246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20376 E=    -120.414607842518     steps=  144 RMS= 0.55923E-02 Markov E=    -120.988189486222     t=     1246.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20377 E=    -119.700906549545     steps=   85 RMS= 0.79539E-02 Markov E=    -120.988189486222     t=     1246.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20378 E=    -119.560600713782     steps=  128 RMS= 0.56042E-02 Markov E=    -120.988189486222     t=     1246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20379 E=    -120.193326727551     steps=  160 RMS= 0.50257E-02 Markov E=    -120.988189486222     t=     1246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20380 E=    -119.820888770470     steps=  111 RMS= 0.77754E-02 Markov E=    -120.988189486222     t=     1246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20381 E=    -119.863450457157     steps=  101 RMS= 0.69284E-02 Markov E=    -120.988189486222     t=     1246.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20382 E=    -120.934142343678     steps=   94 RMS= 0.78985E-02 Markov E=    -120.988189486222     t=     1246.9
guidesymopt> initial guidesym value for identity orientation=    -20.13819495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86845475    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20421860     iterations=     8 aa     -1.60264         1.62818        -1.32740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59254710     iterations=    12 aa     -1.28452        0.987853        -2.48609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92851165     iterations=     9 aa      1.38439        0.253668         1.24461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66927378     iterations=     7 aa     0.105693        -2.44886        0.907915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08789267     iterations=     8 aa     -1.15512         1.39864        -1.41039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20421860     iterations=    13 aa     -1.93291        0.843968       -0.905638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28042591     iterations=    12 aa      1.02926        -2.30008        -1.74025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42891483     iterations=     9 aa      1.37064        0.207095         1.97794    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86845475     iterations=    17 aa     0.926404         1.20828        -2.60178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25761806     iterations=     8 aa    -0.194285         2.14567        0.378027E-03
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51781281     iterations=    16 aa      3.33639        0.431840        -1.43403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12696401     iterations=    18 aa      1.81139       -0.202449E-02    0.317697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51781281     iterations=    11 aa     -1.44953         1.64511        0.189535E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42891483     iterations=    10 aa     -1.43924         1.41612        0.266442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28042591     iterations=    10 aa    -0.598330        -1.17462         1.29589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51781281     iterations=    14 aa      1.12806        0.463844         2.24615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08789267     iterations=    11 aa     0.216687         2.01680         2.07690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10303790     iterations=     9 aa    -0.216789        0.637057         2.31383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21115890     iterations=     7 aa      1.32327       -0.421420E-01    -1.07240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15362783     iterations=     9 aa     0.733273        -1.39068        0.152509    
guidesymopt> BEST orientation guidesym value     -20.86845475     for aa    -0.6403410596        -2.298678927        -1.250316027     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9341423     RMS=    0.7898491445E-02
guidesymcheck> mean and sd:         0.4013527136        0.2481456955 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4427197911        0.3269788781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5362492782        2.2555127537       -2.9506431928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20383 E=    -120.399954471765     steps=   89 RMS= 0.79641E-02 Markov E=    -120.934142343678     t=     1246.9
guidesymopt> initial guidesym value for identity orientation=    -20.09338514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89253682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37453078     iterations=    13 aa    -0.861676       -0.196422       -0.530377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32733412     iterations=    10 aa     -1.19879        -1.49425        0.409540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89253682     iterations=     9 aa     -1.04385        0.439505        0.623560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11060033     iterations=     9 aa     -1.07372        0.885177       -0.711194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14281490     iterations=     9 aa    -0.791668E-01    -2.38378         1.36453    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89253682     iterations=     9 aa    -0.967635        -2.20654        -1.41386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28025654     iterations=     7 aa      1.71198        0.891289        0.115082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59167982     iterations=     7 aa    -0.424468        -1.07050        0.700619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32733412     iterations=    16 aa     -1.60356         1.83785        -1.74042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12644045     iterations=    11 aa     -1.41693         2.27746       -0.262006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08026039     iterations=     8 aa     -2.86313       -0.495858       -0.141782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05597121     iterations=     9 aa      1.31747       -0.926254       -0.709866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12644045     iterations=    14 aa     -2.72320       -0.338093        0.455807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99502257     iterations=     7 aa     -1.97635       -0.303474         1.86328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28025654     iterations=     8 aa      1.97553       -0.210845       -0.661270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59167982     iterations=    18 aa      2.15805        -1.09181        -1.45496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59167982     iterations=     9 aa      1.75094        -2.14108        -1.73176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45576771     iterations=    12 aa     0.745166       -0.593418        0.306667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13735027     iterations=     7 aa    -0.240468         1.90560         2.54965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66846331     iterations=    15 aa    -0.277047         1.04442         2.09515    
guidesymopt> BEST orientation guidesym value     -20.89253682     for aa     -1.043854384        0.4395046846        0.6235601618     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3999545     RMS=    0.7964144972E-02
guidesymcheck> mean and sd:         0.4353417197        0.3390137714 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4566587937        1.4566587937       -3.4806072443
      33        1.4779994072        1.4779994072       -2.8699563984
guidesymcheck> suggest replacing atom       33 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20384 E=     -119.6230051655 steps=   87 RMS= 0.75660E-02                               t=     1247.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20385 E=     -119.1652098663 steps=   52 RMS= 0.72749E-02                               t=     1247.1
guidesymcheck> mean and sd:         0.4023378176        0.2829959068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3531973146        2.8311967218       -2.9386736390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20386 E=    -119.214867025470     steps=  141 RMS= 0.77279E-02 Markov E=    -120.399954471765     t=     1247.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20387 E=    -120.504784041291     steps=   78 RMS= 0.79768E-02 Markov E=    -120.399954471765     t=     1247.2
guidesymopt> initial guidesym value for identity orientation=    -20.12790906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89450080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48445498     iterations=    12 aa      1.39962         2.16252        -1.28354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20091091     iterations=    12 aa      1.97704       -0.165411       -0.613120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55739377     iterations=    12 aa    -0.130462        -1.18286         1.22618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16787178     iterations=     9 aa      1.70860       -0.566323       -0.122011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06148280     iterations=     7 aa     0.250051        -2.13379        -2.18677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11487948     iterations=     8 aa      2.55181        -1.64898       -0.425665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11487948     iterations=    11 aa    -0.147225       -0.252665        0.607253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55739377     iterations=     7 aa     -1.24840        0.190669        -1.63190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16787178     iterations=    18 aa    -0.794443         1.22828        -1.27046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61144136     iterations=    10 aa    -0.553392         1.04237         2.46669    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89450080     iterations=    12 aa    -0.732929        0.845749       -0.186483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05006369     iterations=     9 aa     0.645701        -1.51175        -1.86421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00769608     iterations=    10 aa     -2.03677       -0.307767        -2.03180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04374512     iterations=     9 aa     0.674558        -1.54007        0.321274    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89450080     iterations=    10 aa     -2.77877        -1.29019        -1.77574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48445498     iterations=    11 aa      1.11153        0.886038         2.73286    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89450080     iterations=    15 aa    -0.348577         1.10999       -0.915321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12969665     iterations=     9 aa     -1.60326        -1.70143       -0.951889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14433337     iterations=    10 aa    -0.370523E-01    0.615735         1.76764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29659518     iterations=     7 aa      2.64523         1.25517        0.772982    
guidesymopt> BEST orientation guidesym value     -20.89450080     for aa      2.106472110         1.209973567         1.451949650     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5047840     RMS=    0.7976817203E-02
guidesymcheck> mean and sd:         0.4049216653        0.2906774914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.3510153624        1.3510153624       -3.8093349107
guidesymcheck> mean and sd:         0.4184275164        0.3215402450 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4631327333        2.1619861212       -3.4938527882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20388 E=    -119.236376894929     steps=  190 RMS= 0.72264E-02 Markov E=    -120.504784041291     t=     1247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20389 E=    -119.277809445232     steps=  108 RMS= 0.66200E-02 Markov E=    -120.504784041291     t=     1247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20390 E=    -119.788028810944     steps=   75 RMS= 0.77096E-02 Markov E=    -120.504784041291     t=     1247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20391 E=    -119.717405177200     steps=  145 RMS= 0.77303E-02 Markov E=    -120.504784041291     t=     1247.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20392 E=    -120.346712719676     steps=   80 RMS= 0.53560E-02 Markov E=    -120.504784041291     t=     1247.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20393 E=    -120.263379048692     steps=   67 RMS= 0.71955E-02 Markov E=    -120.504784041291     t=     1247.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20394 E=    -119.336017262529     steps=  133 RMS= 0.66383E-02 Markov E=    -120.504784041291     t=     1247.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20395 E=    -119.724473055183     steps=   71 RMS= 0.74961E-02 Markov E=    -120.504784041291     t=     1247.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20396 E=    -119.728003145915     steps=  117 RMS= 0.77044E-02 Markov E=    -120.504784041291     t=     1247.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20397 E=    -120.504756561010     steps=   74 RMS= 0.77892E-02 Markov E=    -120.504784041291     t=     1247.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20398 E=    -120.673278339502     steps=  134 RMS= 0.74688E-02 Markov E=    -120.504756561010     t=     1247.9
guidesymopt> initial guidesym value for identity orientation=    -20.01592696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12349731    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60463257     iterations=    10 aa     0.946083        0.561737E-01    -1.19915    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60463257     iterations=    20 aa     0.407599        0.813568        0.749946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16443200     iterations=    10 aa    -0.264730        0.470431       -0.415622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16523781     iterations=     8 aa     -1.48187        -1.18455        0.316456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06427235     iterations=     9 aa    -0.210428        -1.45731       -0.264807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16523781     iterations=    10 aa      1.08328        0.640251        0.157482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16523781     iterations=    10 aa     -1.94499        0.295618       -0.799594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94527762     iterations=    12 aa    -0.931201E-01    0.266898         2.52227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36343071     iterations=    17 aa     0.971165         1.76485        0.272068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03217493     iterations=     8 aa     0.815766        -1.98265         1.01436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19039953     iterations=     7 aa      2.19310        -1.58618        -1.00301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36343071     iterations=    20 aa      2.19746        -1.01072        -1.48399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98908709     iterations=    19 aa      1.31822        0.417238        -2.48339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06427235     iterations=     9 aa     -1.59101         1.03839         1.41538    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13903166     iterations=    14 aa     -3.27067        0.568578        0.351284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15677677     iterations=    17 aa     -1.69657        0.641369        -2.40964    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66805513     iterations=    14 aa     0.217613         1.26461        -1.66838    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66805513     iterations=    26 aa    -0.716346        0.857392       -0.144044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11919612     iterations=     8 aa     -1.12629        -1.06654         1.54939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60463257     iterations=    15 aa     0.296523        0.880755         1.00912    
guidesymopt> BEST orientation guidesym value     -20.66805513     for aa    -0.7163459860        0.8573915944       -0.1440439364     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6732783     RMS=    0.7468795807E-02
guidesymcheck> mean and sd:         0.4541056657        0.3381641624 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4812434203        0.3937824920 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.7103569916        2.6625248671       -3.8277757648
      60        1.8937684682        2.0680041356       -3.4153841681
guidesymcheck> suggest replacing atom       60 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20399 E=     -119.4995449160 steps=   52 RMS= 0.65888E-02                               t=     1247.9
guidesymcheck> suggest replacing atom       17 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20400 E=     -118.9046233357 steps=   47 RMS= 0.73314E-02                               t=     1248.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20401 E=    -119.014535790239     steps=   80 RMS= 0.69473E-02 Markov E=    -120.673278339502     t=     1248.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20402 E=    -120.019743923989     steps=   88 RMS= 0.72084E-02 Markov E=    -120.673278339502     t=     1248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20403 E=    -118.409542231708     steps=  134 RMS= 0.52836E-02 Markov E=    -120.673278339502     t=     1248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20404 E=    -119.956633204717     steps=   86 RMS= 0.75894E-02 Markov E=    -120.673278339502     t=     1248.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20405 E=    -119.399612784770     steps=   97 RMS= 0.65735E-02 Markov E=    -120.673278339502     t=     1248.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20406 E=    -118.344005572409     steps=  131 RMS= 0.47592E-02 Markov E=    -120.673278339502     t=     1248.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20407 E=    -120.816378412947     steps=   69 RMS= 0.76803E-02 Markov E=    -120.673278339502     t=     1248.4
guidesymopt> initial guidesym value for identity orientation=    -19.92935629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57360113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01119175     iterations=    10 aa     -1.13100         1.47201        -1.39120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00945940     iterations=    19 aa     -1.87280        0.618477       -0.758056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00945940     iterations=     8 aa     -1.91069        0.313713       -0.552776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02678991     iterations=    16 aa     -2.12584        0.624621        0.373611    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57360113     iterations=    19 aa    -0.994801        0.570685        0.506454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81902910     iterations=    10 aa     0.266609        -1.64611        0.633868E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81362384     iterations=     7 aa     -2.01472       -0.470432         1.85215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48648395     iterations=    11 aa    -0.336660         1.07631         2.15616    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57360113     iterations=    20 aa      1.97789         1.68484         1.64931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04512025     iterations=     6 aa     0.186715        -1.31777        0.837075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22222312     iterations=    13 aa     -2.43733       -0.404319         1.08881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91946157     iterations=     6 aa      1.54649         1.65645         1.10309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83916930     iterations=     8 aa     0.248058        0.599720E-01    -1.09461    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57360113     iterations=    11 aa    -0.129488E-01     1.23651        -1.33235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25487644     iterations=    14 aa      1.37263         1.63192        0.163003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56128089     iterations=    11 aa     0.909834         1.20500        -2.60394    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57360113     iterations=    13 aa    -0.813728        -2.17173        -1.32992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01243547     iterations=     8 aa     0.613492         2.07803       -0.462204    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57360113     iterations=    19 aa     0.658822        -1.94490       -0.554672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94734185     iterations=    10 aa     -2.11465         1.78766        0.331132E-01
guidesymopt> BEST orientation guidesym value     -20.57360113     for aa      1.977885567         1.684839534         1.649313801     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8163784     RMS=    0.7680320354E-02
guidesymcheck> mean and sd:         0.4741887090        0.3729249757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7986626357        1.7986626357       -3.7925940332
guidesymcheck> mean and sd:         0.4514350278        0.3192772152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20408 E=    -119.945246091189     steps=   90 RMS= 0.65661E-02 Markov E=    -120.816378412947     t=     1248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20409 E=    -120.442486387487     steps=   92 RMS= 0.46205E-02 Markov E=    -120.816378412947     t=     1248.5
guidesymopt> initial guidesym value for identity orientation=    -19.82175645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15165815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08871401     iterations=    16 aa      1.14340        -1.10755         2.82772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01681395     iterations=    14 aa      1.49700        0.872446        0.972246E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64632444     iterations=    21 aa     0.546985        0.734165        0.355172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09693165     iterations=    16 aa     -1.65236        0.375712       -0.404604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82015277     iterations=    11 aa      1.23957        -1.98947        0.225978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15219396     iterations=    12 aa     -2.24009       -0.729861        0.876839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10719827     iterations=    18 aa      2.28005        -1.28733        -1.20546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09693165     iterations=    17 aa      1.22929        0.927605        0.969700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13960758     iterations=    10 aa     0.156070        -1.62033        0.936525E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13960758     iterations=    20 aa     0.467339         1.47506       -0.633035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76388386     iterations=    11 aa     0.629567        0.478503        -1.29059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13960758     iterations=    12 aa     -2.31256       -0.133976        -2.18685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47410790     iterations=    16 aa      2.08095       -0.194104        0.883453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72729800     iterations=     8 aa    -0.350072        -1.38487         2.58327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04456060     iterations=    22 aa     -1.07916       -0.425634       -0.903681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09693165     iterations=    10 aa      1.12796        -1.16358        -1.35199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13960758     iterations=     6 aa      1.95608       -0.468500         1.80039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66893185     iterations=    10 aa    -0.446129E-01   -0.822588         2.79602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89415499     iterations=     8 aa      2.87302        0.143965        0.702963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04456060     iterations=     7 aa      2.26520       -0.714579        -1.37438    
guidesymopt> BEST orientation guidesym value     -20.64632444     for aa     0.5469846736        0.7341645495        0.3551721715     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4424864     RMS=    0.4620464366E-02
guidesymcheck> mean and sd:         0.4554513456        0.3922913339 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.1220061744        2.1220061744       -3.3982294617
guidesymcheck> mean and sd:         0.4333584213        0.3512699248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20410 E=    -119.249576282466     steps=   90 RMS= 0.62064E-02 Markov E=    -120.442486387487     t=     1248.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20411 E=    -120.244003430412     steps=   69 RMS= 0.79069E-02 Markov E=    -120.442486387487     t=     1248.6
guidesymopt> initial guidesym value for identity orientation=    -19.89456561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31631474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12708569     iterations=    10 aa     0.989829       -0.201205       -0.920824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90698841     iterations=     6 aa     -1.18487         1.25153        0.493059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38550468     iterations=     9 aa    -0.562177         2.16771       -0.704484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11708999     iterations=    11 aa    -0.584148        0.180606        -1.48945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07880701     iterations=     8 aa     -2.21669        -1.32573        0.647077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88346039     iterations=    19 aa     0.774531        0.572069        -2.18592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91830204     iterations=    16 aa     0.527149        0.916320        -2.90439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07880701     iterations=     5 aa     0.687347       -0.191763E-01    0.415431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35107971     iterations=    11 aa    -0.702983         1.34309        0.973082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23746325     iterations=     8 aa      1.74939         1.02475       -0.325155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96248867     iterations=    10 aa      1.58711         2.64540       -0.844743E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45030399     iterations=    24 aa    -0.454665         1.05127       -0.725635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24193560     iterations=     9 aa     0.766782         2.46514       -0.673591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38550468     iterations=     9 aa     0.346882         2.37152        -1.10399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30343702     iterations=    15 aa    -0.815330       -0.491731       -0.604359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03383188     iterations=     8 aa     0.193055        0.238754         2.82557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23746325     iterations=    15 aa     -1.12793       -0.325855       -0.896149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31631474     iterations=    13 aa    -0.919429        0.717467        -2.85718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11708999     iterations=     9 aa      1.18965        -2.81615       -0.868190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03383188     iterations=    12 aa     0.210958       -0.512453E-01    0.579943    
guidesymopt> BEST orientation guidesym value     -20.45030399     for aa    -0.4546648309         1.051266766       -0.7256346826     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2440034     RMS=    0.7906912856E-02
guidesymcheck> mean and sd:         0.4530771716        0.3097669144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5127652646        1.5127652646       -3.4984203625
guidesymcheck> mean and sd:         0.4703645365        0.3562999628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5598249557        2.1299255498       -3.2767482013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20412 E=    -119.458454478344     steps=  106 RMS= 0.55107E-02 Markov E=    -120.244003430412     t=     1248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20413 E=    -119.118384680615     steps=   62 RMS= 0.64622E-02 Markov E=    -120.244003430412     t=     1248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20414 E=    -118.958840765751     steps=   94 RMS= 0.72499E-02 Markov E=    -120.244003430412     t=     1248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20415 E=    -119.259404608109     steps=   97 RMS= 0.70430E-02 Markov E=    -120.244003430412     t=     1248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20416 E=    -120.244776438745     steps=   72 RMS= 0.51588E-02 Markov E=    -120.244003430412     t=     1248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20417 E=    -119.715355168215     steps=   85 RMS= 0.76049E-02 Markov E=    -120.244776438745     t=     1249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20418 E=    -119.819666956913     steps=   69 RMS= 0.78651E-02 Markov E=    -120.244776438745     t=     1249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20419 E=    -119.671533850599     steps=   77 RMS= 0.74951E-02 Markov E=    -120.244776438745     t=     1249.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20420 E=    -119.305958450668     steps=   70 RMS= 0.59939E-02 Markov E=    -120.244776438745     t=     1249.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20421 E=    -120.416634084732     steps=   94 RMS= 0.77790E-02 Markov E=    -120.244776438745     t=     1249.2
guidesymopt> initial guidesym value for identity orientation=    -19.86025094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91321517    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50219757     iterations=    24 aa     -1.19342        0.221975         1.03582    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94530425     iterations=     7 aa      1.60009        0.752765        0.620381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45493048     iterations=    11 aa    -0.977018        -2.05937        0.405409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03086665     iterations=    15 aa      2.02887       -0.109682         2.07654    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08460789     iterations=    10 aa     -1.76432        0.673596       -0.775978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45493048     iterations=    12 aa     0.996928       -0.895448E-01    -1.55068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03086665     iterations=    10 aa    -0.238910         1.58863        0.599361E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03086665     iterations=     9 aa    -0.484572         1.53994        0.300797    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78963219     iterations=     9 aa      1.71137       -0.136796        0.806359    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50219757     iterations=    11 aa      1.69927        -1.05573        0.277352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93020158     iterations=     9 aa     -1.69881         1.82615       -0.348267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08795950     iterations=     9 aa    -0.215613         2.35177         1.01550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92990650     iterations=    13 aa     0.893642       -0.362010         1.39562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95146406     iterations=    10 aa     -1.51543        0.293045        -1.08678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86570684     iterations=    13 aa    -0.483641E-01   -0.255446        -1.96019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08460789     iterations=    10 aa     -1.80805       -0.195316       -0.117100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66259947     iterations=    11 aa    -0.979050        0.300765E-01     2.26863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76034314     iterations=    18 aa    -0.693799         1.53751         1.71510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95146406     iterations=     8 aa     -1.19078         1.49208        -2.12025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08795950     iterations=    15 aa     0.858749         2.02782        0.502301    
guidesymopt> BEST orientation guidesym value     -20.50219757     for aa     -1.193423610        0.2219751317         1.035823333     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4166341     RMS=    0.7778993310E-02
guidesymcheck> mean and sd:         0.4522693727        0.3813954579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6139597538        1.6139597538       -3.6139326605
guidesymcheck> mean and sd:         0.4291571739        0.3398728895 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.4822860692        1.5988130928       -2.8898430314
      29        1.6226779489        3.0575938970       -3.1628362406
guidesymcheck> suggest replacing atom       29 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20422 E=     -119.7958925942 steps=   83 RMS= 0.68968E-02                               t=     1249.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20423 E=     -120.3584052195 steps=   82 RMS= 0.63844E-02                               t=     1249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20424 E=    -120.497939299681     steps=   71 RMS= 0.68503E-02 Markov E=    -120.416634084732     t=     1249.3
guidesymopt> initial guidesym value for identity orientation=    -19.63845339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31330941    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31330941     iterations=     9 aa     0.147199        -1.12092         1.70839    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90194344     iterations=     9 aa     -2.31395        0.953479        0.268553E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31330941     iterations=     8 aa     0.899534        -1.10069         2.65122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02973247     iterations=    16 aa    -0.206558        -2.22143        0.760793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01165004     iterations=    11 aa      1.43702       -0.884899         1.44769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82176861     iterations=    10 aa     -1.08696        -1.44713       -0.727780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88145694     iterations=     8 aa     0.754624         2.20021        -1.44879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01165004     iterations=    11 aa    -0.886519        -1.33051        -1.08959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15558011     iterations=    11 aa     -1.01651         1.40718        -1.33504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72567809     iterations=    27 aa    -0.467611        0.723720        -1.25149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73084735     iterations=    11 aa     -1.41238         2.47402       -0.710981E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53102125     iterations=    19 aa     -3.42730       -0.407878        -1.71294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88849508     iterations=    21 aa      2.41121        0.972627       -0.230936E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88849508     iterations=    13 aa    -0.406172        0.663739        -2.77693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82176861     iterations=    10 aa      1.99480       -0.876955         1.74896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88145694     iterations=    12 aa      1.05901         2.16692        -1.56226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31330941     iterations=     9 aa      1.35040         1.69074        0.156924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53102125     iterations=    18 aa     0.375383         1.32945        -1.89342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70302126     iterations=     6 aa    -0.569434         1.50713       -0.407705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67949362     iterations=     9 aa    -0.254300        0.128205         2.59331    
guidesymopt> BEST orientation guidesym value     -20.53102125     for aa     0.3753826377         1.329446946        -1.893420033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4979393     RMS=    0.6850272878E-02
guidesymcheck> mean and sd:         0.4629217834        0.3930886499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7607780839        1.7607780839       -3.3739146939
guidesymcheck> mean and sd:         0.4550298154        0.3830042476 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20425 E=    -119.686318080421     steps=   65 RMS= 0.77129E-02 Markov E=    -120.497939299681     t=     1249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20426 E=    -120.007564711413     steps=  119 RMS= 0.60669E-02 Markov E=    -120.497939299681     t=     1249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20427 E=    -119.632297034082     steps=   97 RMS= 0.52283E-02 Markov E=    -120.497939299681     t=     1249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20428 E=    -120.497803003283     steps=   82 RMS= 0.59834E-02 Markov E=    -120.497939299681     t=     1249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20429 E=    -119.799287764069     steps=   65 RMS= 0.67730E-02 Markov E=    -120.497803003283     t=     1249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20430 E=    -120.078275762083     steps=   73 RMS= 0.58752E-02 Markov E=    -120.497803003283     t=     1249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20431 E=    -120.497592532893     steps=   65 RMS= 0.65300E-02 Markov E=    -120.497803003283     t=     1249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20432 E=    -119.719110181653     steps=  116 RMS= 0.66666E-02 Markov E=    -120.497592532893     t=     1249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20433 E=    -119.522700998468     steps=   70 RMS= 0.77301E-02 Markov E=    -120.497592532893     t=     1249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20434 E=    -119.959174954283     steps=   91 RMS= 0.74336E-02 Markov E=    -120.497592532893     t=     1249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20435 E=    -119.801920829580     steps=  117 RMS= 0.75981E-02 Markov E=    -120.497592532893     t=     1249.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20436 E=    -120.496967932317     steps=   63 RMS= 0.66872E-02 Markov E=    -120.497592532893     t=     1249.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20437 E=    -119.548959166724     steps=  111 RMS= 0.76452E-02 Markov E=    -120.496967932317     t=     1250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20438 E=    -119.495248803428     steps=   85 RMS= 0.63388E-02 Markov E=    -120.496967932317     t=     1250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20439 E=    -119.906924129157     steps=   92 RMS= 0.64400E-02 Markov E=    -120.496967932317     t=     1250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20440 E=    -118.731737217677     steps=  106 RMS= 0.65687E-02 Markov E=    -120.496967932317     t=     1250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20441 E=    -120.134985848289     steps=  109 RMS= 0.62153E-02 Markov E=    -120.496967932317     t=     1250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20442 E=    -118.001432241287     steps=   84 RMS= 0.79561E-02 Markov E=    -120.496967932317     t=     1250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20443 E=    -120.261398601106     steps=   80 RMS= 0.70065E-02 Markov E=    -120.496967932317     t=     1250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20444 E=    -120.179040461037     steps=   55 RMS= 0.56147E-02 Markov E=    -120.496967932317     t=     1250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20445 E=    -120.064658188429     steps=   61 RMS= 0.70831E-02 Markov E=    -120.496967932317     t=     1250.4
guidesymopt> initial guidesym value for identity orientation=    -19.56621349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21192872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21192872     iterations=    13 aa      1.55376         1.47544        0.291807E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81738520     iterations=    11 aa    -0.630244         1.33629        0.907877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91237983     iterations=    10 aa    -0.963807         2.14851         2.06617    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39289664     iterations=     9 aa      1.50935        -1.33902        0.486811E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78432487     iterations=    15 aa     -1.44828       -0.523535        -1.56120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76894413     iterations=    15 aa     0.128448       -0.344803E-01     1.70369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68705778     iterations=    13 aa    -0.545772         1.05393        0.469556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76894413     iterations=     7 aa     0.137779       -0.177671E-01     1.97127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85327914     iterations=    12 aa    -0.648877         2.56139       -0.690601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87299106     iterations=    18 aa     0.204418        -1.16350       -0.289312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81738520     iterations=    15 aa     -2.27975       -0.110485E-01    -1.93454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68265858     iterations=     7 aa     0.233454        0.364268        -1.07782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64787359     iterations=    12 aa    -0.133386        0.196139         1.72316    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39289664     iterations=    15 aa     -1.25846       -0.783749         2.28058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21192872     iterations=    16 aa     -1.00820       -0.246737       -0.902845    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.39289664     iterations=    23 aa      2.19725        0.488312         1.17959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75374353     iterations=     6 aa    -0.763850        0.490669       -0.256266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09316168     iterations=    15 aa     -1.51265       -0.503406        0.625115    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39289664     iterations=    15 aa      2.13319       -0.115441        0.877067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21192872     iterations=    10 aa      1.21389         1.78109        0.277271    
guidesymopt> BEST orientation guidesym value     -20.39289664     for aa      1.509349008        -1.339017752        0.4868111669E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0646582     RMS=    0.7083091371E-02
guidesymcheck> mean and sd:         0.4774381893        0.3761696952 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4762224695        0.3915257076 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.6648155123        3.0273593346       -4.0321635805
      29        1.9862799946        3.5356044872       -3.2018580545
guidesymcheck> suggest replacing atom       29 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20446 E=     -119.7279638790 steps=  102 RMS= 0.61427E-02                               t=     1250.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20447 E=     -118.4393443459 steps=   47 RMS= 0.69369E-02                               t=     1250.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20448 E=    -118.439025611970     steps=   72 RMS= 0.67267E-02 Markov E=    -120.064658188429     t=     1250.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20449 E=    -119.515305963179     steps=  104 RMS= 0.56141E-02 Markov E=    -120.064658188429     t=     1250.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20450 E=    -119.597622389367     steps=  106 RMS= 0.73581E-02 Markov E=    -120.064658188429     t=     1250.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20451 E=    -120.208135771474     steps=  101 RMS= 0.76748E-02 Markov E=    -120.064658188429     t=     1250.7
guidesymopt> initial guidesym value for identity orientation=    -19.82190341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34070584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34070584     iterations=    25 aa      2.06615        0.422247       -0.621622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95000686     iterations=    16 aa      2.89139       -0.210226        0.301002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23852529     iterations=     9 aa     0.852154        -2.28635        0.842135    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34070584     iterations=    14 aa      1.58534        -2.28048        -1.67965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82107887     iterations=    11 aa     -2.26345       -0.607076E-01     1.54238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95092525     iterations=    18 aa    -0.771514       -0.387376         1.30091    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59615030     iterations=     8 aa     -1.09645        0.300341        0.900350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87591794     iterations=     8 aa      2.19740       -0.599357         1.35885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76966392     iterations=     8 aa     -1.22372        0.957467         1.12003    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59615030     iterations=    15 aa      1.03080         1.19969        -2.59407    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59615030     iterations=    23 aa      1.80866         2.03611         1.65594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23852529     iterations=    19 aa    -0.765433        -2.15179        0.156543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95000686     iterations=     8 aa      1.50207        -2.41004       -0.892748E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34070584     iterations=    10 aa     0.323403         2.14478        0.862590    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59615030     iterations=    17 aa    -0.356034E-01     1.19844        -1.37246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34070584     iterations=    18 aa     -1.91986         1.96231         1.66494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01098576     iterations=     8 aa    -0.602907        0.755443        0.379840    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59615030     iterations=    15 aa      1.92097         1.82150         1.60979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88196256     iterations=    12 aa     0.503805E-01    0.612982       -0.724103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09874540     iterations=    10 aa     0.784734         1.57316         1.80041    
guidesymopt> BEST orientation guidesym value     -20.59615030     for aa      1.808663761         2.036114996         1.655941638     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2081358     RMS=    0.7674802660E-02
guidesymcheck> mean and sd:         0.4492288843        0.3397141883 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.5171528428        1.5171528428       -3.0727223822
      15        1.5426018346        1.5426018346       -3.3891509531
guidesymcheck> suggest replacing atom       15 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20452 E=     -120.2075542638 steps=   43 RMS= 0.62600E-02                               t=     1250.8
guidesymcheck> suggest replacing atom       24 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20453 E=     -119.1633806931 steps=   55 RMS= 0.42843E-02                               t=     1250.8
guidesymcheck> mean and sd:         0.4761635481        0.3712522401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.8174488879        3.3346017306       -1.9525854900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20454 E=    -119.345050054407     steps=  137 RMS= 0.69328E-02 Markov E=    -120.208135771474     t=     1250.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20455 E=    -118.501696031037     steps=  166 RMS= 0.66709E-02 Markov E=    -120.208135771474     t=     1251.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20456 E=    -119.740720417781     steps=  122 RMS= 0.79765E-02 Markov E=    -120.208135771474     t=     1251.1
guidesymopt> initial guidesym value for identity orientation=    -19.79507786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47565626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45945754     iterations=    19 aa     -2.46033       -0.361359       -0.877292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15967210     iterations=    16 aa      1.78810        0.856669        -1.70541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86200084     iterations=     6 aa     0.917200         1.45286        0.809705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92431756     iterations=    13 aa    -0.748157         1.31428         1.27517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89218325     iterations=    11 aa      2.47817        0.107558E-01     1.58667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08068410     iterations=    11 aa    -0.415362        -2.13609         1.84182    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79329186     iterations=     9 aa     -1.26883       -0.291017         1.51797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19171838     iterations=    10 aa     -2.38478        0.226670         1.89941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47565626     iterations=    14 aa      1.27227         1.59146        0.203354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15967210     iterations=    15 aa      2.01738        0.582676        -1.90446    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79329186     iterations=    13 aa    -0.814286        0.830886       -0.269766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13039518     iterations=    10 aa     -1.28864        -1.05203         1.19500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04423839     iterations=     7 aa      1.30460         2.72619       -0.360939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45945754     iterations=    14 aa    -0.377835        0.885239         1.71160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45945754     iterations=    16 aa      2.99223       -0.748858         1.32747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14833104     iterations=    12 aa     -2.20515       -0.781261        0.854338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45945754     iterations=    48 aa     -2.58374        0.200087        -1.04836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13039518     iterations=     7 aa     -1.18524        -1.23382         1.37456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96961782     iterations=    10 aa     0.850359        -2.66748       -0.228097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45945754     iterations=    13 aa     0.864936        0.296237        -1.36201    
guidesymopt> BEST orientation guidesym value     -20.79329186     for aa     -1.268826516       -0.2910170504         1.517973470     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7407204     RMS=    0.7976472580E-02
guidesymcheck> mean and sd:         0.4353880321        0.3675375209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.9132352086        1.9132352086       -3.1571138504
guidesymcheck> mean and sd:         0.4504770803        0.3803948662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20457 E=    -119.780665063451     steps=  124 RMS= 0.75589E-02 Markov E=    -119.740720417781     t=     1251.2
guidesymopt> initial guidesym value for identity orientation=    -20.02291169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57907927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93578749     iterations=     9 aa     -1.26977       -0.835389        0.153677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34952916     iterations=     9 aa    -0.427883         2.04875        0.530943    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73265362     iterations=     9 aa     -1.14958        0.136261         1.04947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24332379     iterations=     7 aa     -1.70730        0.408551       -0.315003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34952916     iterations=     9 aa     0.444047        -1.06947         1.10555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38727629     iterations=    19 aa     0.222959        -1.53138        0.477396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24332379     iterations=     8 aa     -1.70622        0.414474       -0.319992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24332379     iterations=    16 aa     -1.63947        0.686244       -0.549146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35529135     iterations=    12 aa    -0.554401        -2.36007        0.163453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93578749     iterations=    15 aa     0.939491        -1.91478         2.24756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62082966     iterations=     9 aa     0.467279       -0.877500       -0.492237    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73265362     iterations=    15 aa      2.15865        0.903529         1.27664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29940646     iterations=    11 aa      2.67348        -1.75998       -0.741354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15517149     iterations=     8 aa      1.01833        0.834697        0.358972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99029046     iterations=    13 aa      2.25600        0.432520        0.435633    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73265362     iterations=     9 aa      1.17695        -1.68955       -0.319748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44139096     iterations=    14 aa     0.811672E-01    -2.56656        0.675907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24829037     iterations=     9 aa      1.97355         1.76505        -1.10913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25095341     iterations=    16 aa      2.22045        0.288368       -0.697578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57907927     iterations=    15 aa      1.96780        -1.88775         1.34126    
guidesymopt> BEST orientation guidesym value     -20.73265362     for aa      2.158652193        0.9035287277         1.276636950     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7806651     RMS=    0.7558903502E-02
guidesymcheck> mean and sd:         0.4454692195        0.3420030615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4905924021        1.4905924021       -3.2187708033
guidesymcheck> mean and sd:         0.4483875865        0.3483835965 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.5240089318        2.2355696562       -3.6343391121
      36        1.6250059700        1.6406113142       -2.7765634458
guidesymcheck> suggest replacing atom       36 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20458 E=     -118.9768462111 steps=   70 RMS= 0.55573E-02                               t=     1251.3
guidesymcheck> suggest replacing atom       29 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20459 E=     -120.3578472321 steps=   86 RMS= 0.77403E-02                               t=     1251.3
guidesymcheck> new minimum improves the energy from     -119.7806651     to     -120.3578472    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20460 E=    -120.069294099261     steps=   76 RMS= 0.55717E-02 Markov E=    -120.357847232117     t=     1251.4
guidesymopt> initial guidesym value for identity orientation=    -20.36967760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57997281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39681319     iterations=    19 aa      1.57845       -0.945500         1.79798    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68225394     iterations=     7 aa    -0.900610       -0.731226       -0.453184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65562219     iterations=    18 aa     -1.14857        0.416837        -1.92326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39681319     iterations=     5 aa     0.775255         1.46160       -0.527172    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24947239     iterations=    13 aa    -0.820700        -2.26894        -1.45409    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65827995     iterations=    12 aa      1.06847       -0.507978        -2.35246    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24947239     iterations=    17 aa     0.598561         1.36683        -2.29169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68225394     iterations=    10 aa     0.319433        -1.25508         1.54573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36952674     iterations=    12 aa    -0.236723       -0.812567        -1.24284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19431723     iterations=    11 aa      1.36646        0.902273E-01     2.14565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65827995     iterations=    12 aa     -2.40609        0.155336E-01   -0.873275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56760618     iterations=    11 aa     0.108590        0.864312        0.546927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20754660     iterations=    10 aa    -0.716555E-01    -2.79244        0.292437    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24947239     iterations=    14 aa      1.37428         1.25288        -2.89525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61863908     iterations=     8 aa    -0.417155        0.247832        0.157270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64356672     iterations=    18 aa      1.03980        0.229037         1.85196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48016481     iterations=     9 aa     0.626207       -0.768550        -1.08171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46577279     iterations=     9 aa     -2.42132        0.937782         1.54704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48016481     iterations=    10 aa     -1.64627         1.53093       -0.494579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39219909     iterations=     8 aa     -1.63365        0.747486       -0.572444    
guidesymopt> BEST orientation guidesym value     -21.24947239     for aa      1.374276870         1.252880592        -2.895247410     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3578472     RMS=    0.5571667523E-02
guidesymcheck> mean and sd:         0.3431629611        0.2274618793 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3946738211        1.3946738211       -3.5478978529
guidesymcheck> mean and sd:         0.3957065068        0.3197905102 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.4222953025        2.1118711114       -3.8941142703
      51        1.5772284472        2.3304942788       -2.9806792264
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20461 E=     -119.3189677301 steps=   62 RMS= 0.72252E-02                               t=     1251.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20462 E=     -119.0582270976 steps=   51 RMS= 0.79735E-02                               t=     1251.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20463 E=    -118.705951246509     steps=  109 RMS= 0.75570E-02 Markov E=    -120.357847232117     t=     1251.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20464 E=    -120.119434912578     steps=   62 RMS= 0.50617E-02 Markov E=    -120.357847232117     t=     1251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20465 E=    -120.391736264226     steps=   97 RMS= 0.65780E-02 Markov E=    -120.357847232117     t=     1251.6
guidesymopt> initial guidesym value for identity orientation=    -20.14075129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32682263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09106904     iterations=     8 aa     0.587629       -0.127313         1.52807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16994889     iterations=    12 aa     0.108834E-01   -0.898041       -0.607616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01169974     iterations=    13 aa     -2.10629        -1.12128       -0.809545    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42598173     iterations=    15 aa    -0.205993         1.01209         1.70659    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80832863     iterations=     9 aa    -0.489292E-01     1.20445        -1.46307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42915124     iterations=     9 aa      1.15260        0.743929         2.53908    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80832863     iterations=     7 aa      2.00488         1.52506         1.48533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14332962     iterations=     7 aa      2.77353       -0.308695        0.736704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14269265     iterations=    10 aa      1.28535       -0.396673         1.44400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85457386     iterations=     7 aa     -1.04458         1.03346        -1.71788    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80832863     iterations=    13 aa    -0.378764        -2.27947        -1.19219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33239389     iterations=    22 aa     0.740121E-01     1.09752         1.56415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42915124     iterations=    10 aa      1.09760         1.05311         2.84217    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80832863     iterations=     8 aa     -1.13713        -2.22706        -1.46597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42915124     iterations=    19 aa     0.835872E-01    -1.04353        -1.16670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85457386     iterations=    10 aa      1.89332       -0.345646       -0.565448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18053128     iterations=    10 aa    -0.568306        0.249774        -2.56174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33813887     iterations=     8 aa      1.26540         1.72687        0.116768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01741836     iterations=     8 aa      2.72039        0.917707         1.27611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42915124     iterations=     8 aa     0.400914         2.31022       -0.974113    
guidesymopt> BEST orientation guidesym value     -20.80832863     for aa    -0.4892924582E-01     1.204453755        -1.463069599     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3917363     RMS=    0.6578049350E-02
guidesymcheck> mean and sd:         0.3817858070        0.2366929529 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4382273819        0.3263898781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7051907393        2.7816497366       -3.7594463770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20466 E=    -120.187740480061     steps=  121 RMS= 0.79532E-02 Markov E=    -120.391736264226     t=     1251.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20467 E=    -120.612071309947     steps=   79 RMS= 0.75738E-02 Markov E=    -120.391736264226     t=     1251.8
guidesymopt> initial guidesym value for identity orientation=    -20.00445132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48019464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04533473     iterations=    15 aa    -0.486973        -2.77524       -0.756453    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99425214     iterations=    20 aa      1.38417        0.917707        0.245513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22848360     iterations=    13 aa    -0.250686E-01     2.24975        0.639372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19778058     iterations=    13 aa      1.70065         1.22532       -0.764398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19778058     iterations=    12 aa    -0.215929        -1.11585        0.257600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47601345     iterations=    18 aa     0.536476        0.712789        0.174636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06097079     iterations=     8 aa    -0.652047        0.512415        -2.01253    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65591366     iterations=    19 aa      2.00613         1.50834         1.41674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99425214     iterations=     7 aa      1.12573        -1.90044        -2.01779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43322744     iterations=    12 aa     0.611826       -0.712823       -0.461921E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20447463     iterations=    11 aa     -2.11348        0.172778         1.25974    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65591366     iterations=    15 aa    -0.754574        0.743250       -0.201165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85993621     iterations=     6 aa     0.568075       -0.788451        -1.50188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29760683     iterations=     8 aa      1.99978        -2.37698       -0.204557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75254772     iterations=    13 aa      1.56289       -0.746902        -1.72905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90973083     iterations=    13 aa      2.52292       -0.425074         1.17985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05146759     iterations=     6 aa    -0.386618        -2.60203       -0.441622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01232095     iterations=    13 aa     0.362822         1.48184         1.64283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46187542     iterations=    14 aa     -1.64715        -2.37715         1.59219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43322744     iterations=    21 aa     -1.19975         1.85364       -0.178342    
guidesymopt> BEST orientation guidesym value     -20.65591366     for aa      2.006127600         1.508335344         1.416737752     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6120713     RMS=    0.7573807570E-02
guidesymcheck> mean and sd:         0.4659836640        0.3398272320 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4493815868        0.3295675380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20468 E=    -120.364439489160     steps=   77 RMS= 0.69317E-02 Markov E=    -120.612071309947     t=     1251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20469 E=    -120.057540675476     steps=   99 RMS= 0.66240E-02 Markov E=    -120.612071309947     t=     1251.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20470 E=    -118.948174131524     steps=  103 RMS= 0.71630E-02 Markov E=    -120.612071309947     t=     1252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20471 E=    -119.788164626077     steps=   92 RMS= 0.70359E-02 Markov E=    -120.612071309947     t=     1252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20472 E=    -119.998807602045     steps=  142 RMS= 0.64848E-02 Markov E=    -120.612071309947     t=     1252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20473 E=    -118.793496177334     steps=   80 RMS= 0.70839E-02 Markov E=    -120.612071309947     t=     1252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20474 E=    -120.332477089393     steps=  112 RMS= 0.73223E-02 Markov E=    -120.612071309947     t=     1252.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20475 E=    -120.112023638275     steps=  112 RMS= 0.66182E-02 Markov E=    -120.612071309947     t=     1252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20476 E=    -120.612383743596     steps=   69 RMS= 0.57160E-02 Markov E=    -120.612071309947     t=     1252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20477 E=    -120.645737411413     steps=   67 RMS= 0.62524E-02 Markov E=    -120.612383743596     t=     1252.3
guidesymopt> initial guidesym value for identity orientation=    -20.24004052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91815464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19028354     iterations=     9 aa      1.29211        0.655225        0.897484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29722018     iterations=    16 aa     0.905220        0.286737        -1.52854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30744865     iterations=    13 aa     0.864919        0.583318         1.89272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50754940     iterations=     8 aa     -1.01215       -0.453496        -1.16723    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91815464     iterations=    23 aa     0.941128        0.207298        -1.11316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22883989     iterations=    10 aa    -0.453655        0.103784        0.960222    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94897366     iterations=    15 aa     -1.55884        -2.23420        -1.52610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15237237     iterations=    19 aa     0.875299        -1.23480        0.905964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58323533     iterations=     9 aa     -1.03688       -0.135899       -0.897814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30744865     iterations=     9 aa     -2.25305       -0.822643        0.794187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00009209     iterations=    17 aa     -1.43992       -0.445468        -1.48680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74193422     iterations=    10 aa      1.21316         2.19736        -1.34759    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94897366     iterations=    16 aa    -0.835141        -1.37799         2.86577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50754940     iterations=    10 aa    -0.367267       -0.975739        0.260626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00336286     iterations=     8 aa    -0.404582         1.38174         1.25267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16941529     iterations=     9 aa    -0.517374        0.670315E-03     2.84854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91815464     iterations=    12 aa     -2.26509       -0.478664       -0.648120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15817515     iterations=    15 aa    -0.428083         1.48110        0.332923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50754940     iterations=    10 aa     0.596289        -1.06730         1.81315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19028354     iterations=     9 aa    -0.119348        -1.99404        -2.39912    
guidesymopt> BEST orientation guidesym value     -20.94897366     for aa    -0.8351408905        -1.377993687         2.865767802     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6457374     RMS=    0.6252413220E-02
guidesymcheck> mean and sd:         0.4586455235        0.3972006044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9790788875        1.9790788875       -3.7943487397
guidesymcheck> mean and sd:         0.4608011026        0.3803540822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6136013117        2.7409257519       -3.5704387758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20478 E=    -119.985744781980     steps=  119 RMS= 0.60489E-02 Markov E=    -120.645737411413     t=     1252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20479 E=    -119.471592705585     steps=   76 RMS= 0.74504E-02 Markov E=    -120.645737411413     t=     1252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20480 E=    -119.582199357782     steps=  113 RMS= 0.72764E-02 Markov E=    -120.645737411413     t=     1252.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20481 E=    -120.646387640154     steps=   85 RMS= 0.65862E-02 Markov E=    -120.645737411413     t=     1252.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20482 E=    -119.853289520283     steps=   86 RMS= 0.64918E-02 Markov E=    -120.646387640154     t=     1252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20483 E=    -119.689914025901     steps=   75 RMS= 0.75426E-02 Markov E=    -120.646387640154     t=     1252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20484 E=    -120.645332706972     steps=   73 RMS= 0.59234E-02 Markov E=    -120.646387640154     t=     1252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20485 E=    -119.259986998201     steps=   94 RMS= 0.73337E-02 Markov E=    -120.645332706972     t=     1252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20486 E=    -120.643551210755     steps=   67 RMS= 0.75940E-02 Markov E=    -120.645332706972     t=     1252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20487 E=    -120.124966695856     steps=   87 RMS= 0.64385E-02 Markov E=    -120.643551210755     t=     1252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20488 E=    -119.125214489032     steps=   91 RMS= 0.77916E-02 Markov E=    -120.643551210755     t=     1252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20489 E=    -120.517599243680     steps=   61 RMS= 0.65833E-02 Markov E=    -120.643551210755     t=     1253.0
guidesymopt> initial guidesym value for identity orientation=    -20.24569077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90800578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65882606     iterations=    12 aa    -0.551957       -0.695466        0.250521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28801964     iterations=     9 aa    -0.169331        -2.79197       -0.682976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77555024     iterations=    10 aa     -2.27228       -0.749030         1.22189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17671752     iterations=     9 aa     -1.33910        0.979153        -1.51196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36493272     iterations=    26 aa     -2.25455        0.149915        -2.49602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24235618     iterations=     9 aa     -1.23646       -0.508656        0.868134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07101530     iterations=    11 aa    -0.591809E-01   -0.348104       -0.773893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07101530     iterations=    10 aa     0.602060E-01   -0.339067       -0.925998E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77555024     iterations=    17 aa      1.19334        0.301802         1.84047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77555024     iterations=    13 aa     0.229230        -1.07217        -1.04637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25902680     iterations=     8 aa    -0.403084        -1.74416        0.344134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36493272     iterations=    15 aa      1.20270        -1.03950         1.24048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65882606     iterations=    11 aa     0.475895        -1.03469         2.26911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11625818     iterations=    11 aa    -0.604726        0.142499        -2.50786    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90800578     iterations=    15 aa     -1.78312         2.31995        -1.42469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65882606     iterations=    30 aa    -0.675657       -0.572989       -0.116570    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05583878     iterations=    12 aa      1.19132         1.11468        -2.95170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67144921     iterations=    12 aa      2.42109       -0.998570        -1.47446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36493272     iterations=    19 aa     0.476405        -1.39315        0.398274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77555024     iterations=    22 aa     -1.85201         1.02782        0.329403    
guidesymopt> BEST orientation guidesym value     -21.05583878     for aa      1.191320119         1.114680253        -2.951703702     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5175992     RMS=    0.6583315422E-02
guidesymcheck> mean and sd:         0.4167436446        0.3234608575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5557126810        1.5557126810       -3.5855180085
guidesymcheck> mean and sd:         0.4198398895        0.3252043608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3963696840        1.8921672786       -3.5431184501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20490 E=    -120.032247540084     steps=  108 RMS= 0.70136E-02 Markov E=    -120.517599243680     t=     1253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20491 E=    -119.171362455916     steps=   76 RMS= 0.64707E-02 Markov E=    -120.517599243680     t=     1253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20492 E=    -120.669597357979     steps=   86 RMS= 0.50181E-02 Markov E=    -120.517599243680     t=     1253.2
guidesymopt> initial guidesym value for identity orientation=    -20.23354067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92843997    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92843997     iterations=     8 aa     0.205747         1.18020        -1.90928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76995355     iterations=     8 aa    -0.699252       -0.633387       -0.201281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06955500     iterations=     8 aa    -0.647055         2.18206         2.11506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73700395     iterations=     9 aa    -0.834024        -2.12741        0.364320    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92843997     iterations=    13 aa    -0.590547        0.822099       -0.482405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47960828     iterations=     7 aa      2.92764       -0.962372       -0.123880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76995355     iterations=    10 aa      2.40404       -0.600931        -1.11828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77675592     iterations=     8 aa      1.12630       -0.470356E-02     1.32872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76995355     iterations=    10 aa     0.402503E-01    -1.03275         1.40595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77675592     iterations=     8 aa      1.19264         2.23785        -1.39806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73700395     iterations=     9 aa     -1.17172        -1.93900        0.185590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77675592     iterations=    16 aa      1.13962        0.562029E-01     1.42352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76995355     iterations=    17 aa      1.64424         1.46606       -0.130522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77675592     iterations=    15 aa     -2.21968        0.873700E-01    0.815286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96581541     iterations=    12 aa     0.124420        0.460754        0.700678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21374894     iterations=     8 aa    -0.715793        -1.68248        0.307795E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73700395     iterations=    13 aa    -0.614415        0.979796         2.34360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76995355     iterations=    14 aa    -0.992644       -0.183345        -1.21922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77675592     iterations=    18 aa     0.144698        -1.10787        -1.26578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76995355     iterations=    10 aa    -0.782404       -0.539449       -0.445948    
guidesymopt> BEST orientation guidesym value     -20.92843997     for aa      2.235558504       -0.8217691428E-01    0.7381513068     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6695974     RMS=    0.5018124545E-02
guidesymcheck> mean and sd:         0.4002060212        0.2771310572 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4328388127        0.3416169526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5247580257        2.0964245683       -3.6590397094
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20493 E=    -120.018965699622     steps=   63 RMS= 0.69992E-02 Markov E=    -120.669597357979     t=     1253.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20494 E=    -119.353664890760     steps=   87 RMS= 0.79456E-02 Markov E=    -120.669597357979     t=     1253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20495 E=    -120.427988079872     steps=   89 RMS= 0.78139E-02 Markov E=    -120.669597357979     t=     1253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20496 E=    -120.669631936689     steps=   88 RMS= 0.57176E-02 Markov E=    -120.669597357979     t=     1253.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20497 E=    -119.201151548375     steps=   68 RMS= 0.65053E-02 Markov E=    -120.669631936689     t=     1253.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20498 E=    -120.158719973013     steps=   85 RMS= 0.42842E-02 Markov E=    -120.669631936689     t=     1253.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20499 E=    -119.769803604450     steps=  147 RMS= 0.68477E-02 Markov E=    -120.669631936689     t=     1253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20500 E=    -119.246606200466     steps=   69 RMS= 0.79387E-02 Markov E=    -120.669631936689     t=     1253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20501 E=    -119.372912077009     steps=  184 RMS= 0.66487E-02 Markov E=    -120.669631936689     t=     1253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20502 E=    -119.233160804579     steps=   62 RMS= 0.49815E-02 Markov E=    -120.669631936689     t=     1253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20503 E=    -120.086946572964     steps=  108 RMS= 0.67373E-02 Markov E=    -120.669631936689     t=     1253.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20504 E=    -120.576446402605     steps=   76 RMS= 0.79161E-02 Markov E=    -120.669631936689     t=     1253.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20505 E=    -120.665847210179     steps=   88 RMS= 0.78033E-02 Markov E=    -120.669631936689     t=     1253.9
guidesymopt> initial guidesym value for identity orientation=    -20.26552310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53100942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41537548     iterations=    10 aa     0.212157        0.893106        -1.31227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08634841     iterations=    10 aa     0.637745        0.978815       -0.615420    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07565990     iterations=    10 aa    -0.629636        -2.39591        -1.25740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49282526     iterations=    10 aa    -0.932201        0.663291         2.49341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14657329     iterations=     9 aa      1.93257       -0.356488         2.02166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68306202     iterations=     8 aa      2.36709       -0.101748E-01   -0.805128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34442255     iterations=     8 aa    -0.685841         2.03360        -1.83462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18503345     iterations=    11 aa    -0.615705        0.571853E-01    0.713899    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07565990     iterations=    10 aa     -2.61228        -1.66644        -1.58846    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07565990     iterations=    10 aa     -1.06746        0.926885E-02     1.15431    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07565990     iterations=     8 aa      1.40790        -1.62447       -0.250118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46003307     iterations=     6 aa     0.473226       -0.852326       -0.729671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22330720     iterations=     8 aa    -0.759805         1.78248       -0.779574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35966556     iterations=    26 aa      1.89852         2.06255        -1.09817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40905175     iterations=    12 aa      1.60576         1.13363       -0.928333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02079526     iterations=    13 aa      1.63353         1.52973        -1.97452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49282526     iterations=     9 aa    -0.815559E-01    0.871835        0.925544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59742252     iterations=     8 aa      1.68489        -1.94452        -1.46693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71493744     iterations=    14 aa     0.250237        0.885663        0.793742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68306202     iterations=    23 aa    -0.977414       -0.754377E-01    -1.27497    
guidesymopt> BEST orientation guidesym value     -21.07565990     for aa    -0.6296361485        -2.395909956        -1.257395339     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6658472     RMS=    0.7803300530E-02
guidesymcheck> mean and sd:         0.3896298555        0.2688384414 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4050874189        0.3090988611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6032907998        2.4856699265       -3.5903853038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20506 E=    -120.398614594149     steps=   73 RMS= 0.75004E-02 Markov E=    -120.665847210179     t=     1254.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20507 E=    -119.713471903203     steps=   86 RMS= 0.60369E-02 Markov E=    -120.665847210179     t=     1254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20508 E=    -120.070634436784     steps=  181 RMS= 0.78637E-02 Markov E=    -120.665847210179     t=     1254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20509 E=    -119.712909548097     steps=  109 RMS= 0.75236E-02 Markov E=    -120.665847210179     t=     1254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20510 E=    -119.717622564447     steps=  148 RMS= 0.75741E-02 Markov E=    -120.665847210179     t=     1254.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20511 E=    -119.864001072606     steps=   78 RMS= 0.68724E-02 Markov E=    -120.665847210179     t=     1254.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20512 E=    -119.321845090404     steps=  103 RMS= 0.57553E-02 Markov E=    -120.665847210179     t=     1254.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20513 E=    -120.227064131614     steps=  125 RMS= 0.68056E-02 Markov E=    -120.665847210179     t=     1254.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20514 E=    -120.071069685490     steps=   92 RMS= 0.70689E-02 Markov E=    -120.665847210179     t=     1254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20515 E=    -119.993969241301     steps=   77 RMS= 0.68912E-02 Markov E=    -120.665847210179     t=     1254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20516 E=    -120.397264315407     steps=   86 RMS= 0.61519E-02 Markov E=    -120.665847210179     t=     1254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20517 E=    -119.672792567914     steps=  107 RMS= 0.77357E-02 Markov E=    -120.665847210179     t=     1254.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20518 E=    -120.760922914084     steps=  107 RMS= 0.63646E-02 Markov E=    -120.665847210179     t=     1254.7
guidesymopt> initial guidesym value for identity orientation=    -20.02094887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77731966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30827063     iterations=    17 aa     0.951375         2.15698        -1.72869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10475992     iterations=    13 aa    -0.982074E-01     1.93107       -0.323013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31857739     iterations=     9 aa     -1.49206       -0.269341        -1.83835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80632045     iterations=     9 aa     0.552558        -2.06689        -1.66485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94876986     iterations=    22 aa    -0.578211        -1.50802         1.52088    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84220952     iterations=     8 aa     0.649131         2.12359        0.509636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02628810     iterations=    15 aa     0.252851        -1.49775       -0.254635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93972490     iterations=    14 aa      2.62582       -0.379542        0.314778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93570240     iterations=     6 aa      1.78779        0.308194        0.656522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12454612     iterations=    13 aa     0.415612       -0.631703E-01     1.07467    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84220952     iterations=    13 aa      2.16394        0.594620       -0.620134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94876986     iterations=    25 aa      1.64492        0.509189        0.572145E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84220952     iterations=    22 aa    -0.745872       -0.620067       -0.236569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65310300     iterations=     8 aa     0.782004        0.468440       -0.575714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34346589     iterations=     8 aa    -0.164920        0.631152E-01    -1.77649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42935378     iterations=    10 aa    -0.759921         2.33909       -0.289505    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84220952     iterations=     9 aa      2.18239        -1.55427        -1.39573    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84220952     iterations=     9 aa     -1.13509        0.515817        -2.25108    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84220952     iterations=     7 aa      1.59784         1.47630       -0.869573E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51088371     iterations=    13 aa     0.855282         2.97499         1.47396    
guidesymopt> BEST orientation guidesym value     -20.84220952     for aa      2.182389406        -1.554272542        -1.395733192     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7609229     RMS=    0.6364629605E-02
guidesymcheck> mean and sd:         0.4509186134        0.3774934558 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.9850857531        1.9850857531       -3.3182762668
guidesymcheck> mean and sd:         0.4693007239        0.3971605744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9494702727        3.2358373588       -3.7927024728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20519 E=    -119.982363144254     steps=   87 RMS= 0.63237E-02 Markov E=    -120.760922914084     t=     1254.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20520 E=    -120.029043968216     steps=  114 RMS= 0.48879E-02 Markov E=    -120.760922914084     t=     1254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20521 E=    -119.182293125434     steps=   73 RMS= 0.57980E-02 Markov E=    -120.760922914084     t=     1254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20522 E=    -119.488254411300     steps=  152 RMS= 0.74309E-02 Markov E=    -120.760922914084     t=     1255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20523 E=    -118.790298755613     steps=   97 RMS= 0.57753E-02 Markov E=    -120.760922914084     t=     1255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20524 E=    -119.989758176197     steps=   96 RMS= 0.70346E-02 Markov E=    -120.760922914084     t=     1255.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20525 E=    -119.827741063823     steps=   89 RMS= 0.56497E-02 Markov E=    -120.760922914084     t=     1255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20526 E=    -119.755625498514     steps=  103 RMS= 0.61615E-02 Markov E=    -120.760922914084     t=     1255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20527 E=    -119.603872264207     steps=  100 RMS= 0.73553E-02 Markov E=    -120.760922914084     t=     1255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20528 E=    -120.760467274131     steps=   79 RMS= 0.79462E-02 Markov E=    -120.760922914084     t=     1255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20529 E=    -119.158460171142     steps=  120 RMS= 0.74972E-02 Markov E=    -120.760467274131     t=     1255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20530 E=    -120.495493649767     steps=  113 RMS= 0.64231E-02 Markov E=    -120.760467274131     t=     1255.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20531 E=    -119.517260794522     steps=   80 RMS= 0.71610E-02 Markov E=    -120.760467274131     t=     1255.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20532 E=    -119.956584616102     steps=   90 RMS= 0.56896E-02 Markov E=    -120.760467274131     t=     1255.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20533 E=    -120.701875168585     steps=   68 RMS= 0.70966E-02 Markov E=    -120.760467274131     t=     1255.6
guidesymopt> initial guidesym value for identity orientation=    -20.24537620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97809604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53944701     iterations=    15 aa     -1.09699        0.148347         1.05178    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97809604     iterations=     8 aa     -2.20713        0.395611        0.596219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30406044     iterations=    15 aa     -1.88351        -2.27112        0.115473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56869143     iterations=     8 aa     -1.92764        -1.01298         1.40936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26966964     iterations=    17 aa     0.158271        -1.85276        0.207699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11265942     iterations=     9 aa     0.448416        -1.21799        0.118424    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97809604     iterations=    11 aa      1.08254        0.275929         1.74928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92373947     iterations=    13 aa     -1.03253         3.11290        -1.37197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95140156     iterations=    21 aa     -2.73505         1.39001         1.49027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53944701     iterations=    16 aa      2.00347       -0.706482        0.454478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92373947     iterations=    13 aa    -0.196265         1.00781         1.74789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95140156     iterations=     9 aa     0.123823        -1.05987         1.62663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95140156     iterations=    12 aa     0.775552E-01    -1.05144         1.54982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11265942     iterations=    13 aa     -1.41983       -0.886580        -2.12600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30406044     iterations=     7 aa      1.07413        -2.90651        0.314882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58917925     iterations=    27 aa    -0.329508         1.10922         1.40208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92373947     iterations=    14 aa     -1.96339        -1.14256       -0.310382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56710775     iterations=    12 aa    -0.143394        0.256327E-01    -1.53096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38164668     iterations=    10 aa    -0.908376        0.943675       -0.201197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95140156     iterations=    10 aa      1.93510         1.08672       -0.320951    
guidesymopt> BEST orientation guidesym value     -20.97809604     for aa     -2.207128516        0.3956114446        0.5962192700     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7018752     RMS=    0.7096610169E-02
guidesymcheck> mean and sd:         0.4469374224        0.3151364279 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4814658976        0.4003526074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.3042726827        3.4696309563       -3.6764390573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20534 E=    -120.217876637380     steps=  135 RMS= 0.61027E-02 Markov E=    -120.701875168585     t=     1255.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20535 E=    -119.802719034326     steps=  142 RMS= 0.73687E-02 Markov E=    -120.701875168585     t=     1255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20536 E=    -120.760450805644     steps=  113 RMS= 0.70612E-02 Markov E=    -120.701875168585     t=     1255.8
guidesymopt> initial guidesym value for identity orientation=    -20.23664017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04911953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23351701     iterations=    13 aa      1.67852       -0.567932       -0.746819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09079556     iterations=    15 aa      1.14323        0.765300       -0.694812    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04911953     iterations=    13 aa     -2.29901        0.259554E-01    0.856264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34648245     iterations=    15 aa      2.24465         1.02478         1.98140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10770974     iterations=     9 aa    -0.517829E-01    -1.44125         2.55934    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04911953     iterations=    11 aa     -2.26747        -1.13256         1.28247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96130803     iterations=     9 aa      2.84156       -0.111769E-01    -1.00745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20403363     iterations=     9 aa    -0.530985        -2.50718       -0.139185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34895296     iterations=    10 aa     0.954596E-01    -1.26606        0.631764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92089933     iterations=    18 aa     -2.43146        0.799663        -1.08932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80047054     iterations=    11 aa     0.592228         2.13414        0.619595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80047054     iterations=     9 aa     -1.10049        0.532512E-01    -1.46628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09079556     iterations=    11 aa     -1.99357       -0.173224        -1.25989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05004875     iterations=     8 aa     0.205056         2.53476         1.95947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92089933     iterations=    10 aa     -1.06697        0.881947         2.94435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92089933     iterations=    13 aa     0.624404        -2.41445        0.988293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44210365     iterations=     6 aa    -0.722305        -3.15413       -0.185996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59060592     iterations=    17 aa      1.07136        -1.86337       -0.358113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51154570     iterations=    11 aa     -1.00138         2.18653       -0.688815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41908505     iterations=     8 aa     0.144501         2.77180       -0.416331    
guidesymopt> BEST orientation guidesym value     -21.04911953     for aa     -2.267471294        -1.132555658         1.282474731     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7604508     RMS=    0.7061151827E-02
guidesymcheck> mean and sd:         0.4588792502        0.3545716322 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4788385245        0.4028430991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.8760672664        3.1525205509       -3.6712676862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20537 E=    -119.611534707547     steps=   95 RMS= 0.56251E-02 Markov E=    -120.760450805644     t=     1255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20538 E=    -119.736333002176     steps=  103 RMS= 0.59072E-02 Markov E=    -120.760450805644     t=     1256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20539 E=    -119.708222267517     steps=   96 RMS= 0.78446E-02 Markov E=    -120.760450805644     t=     1256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20540 E=    -120.702757522525     steps=   78 RMS= 0.72445E-02 Markov E=    -120.760450805644     t=     1256.1
guidesymopt> initial guidesym value for identity orientation=    -20.32005826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07452451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39645402     iterations=    10 aa    -0.751883        -1.82498        -1.12161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44877801     iterations=    12 aa    -0.123656        0.839367E-01    -1.97374    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07452451     iterations=    12 aa     -1.62147         1.43495        0.619209E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98489077     iterations=     9 aa     0.769069        0.471454       -0.476628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98489077     iterations=    15 aa    -0.677708         1.00605         2.47720    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07452451     iterations=    12 aa    -0.434138E-01    -1.08960        -1.51731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87464503     iterations=    12 aa     -1.10890        0.655740        -2.28930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37507605     iterations=     9 aa     -1.66256        0.130550        -2.23086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39645402     iterations=     6 aa    -0.826690        -1.80961        -1.16989    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07452451     iterations=    17 aa     -1.30274         1.73490       -0.170526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27193277     iterations=     8 aa      1.27717        0.523418        0.642047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30118436     iterations=    11 aa    -0.332306        -1.71492         1.94191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44877801     iterations=    10 aa    -0.837777E-01    0.171362        -3.01042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01841884     iterations=     8 aa    -0.563573        0.284510        -1.47249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03773494     iterations=     8 aa     -1.34273       -0.275227        0.497411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15258640     iterations=    22 aa     0.368781         1.23076         2.17252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14717087     iterations=     9 aa    -0.974654        -1.23244        -1.54304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87464503     iterations=     6 aa      2.31545       -0.436258        -1.01727    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07452451     iterations=    10 aa     -2.12866        -1.58755         1.39509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44877801     iterations=    11 aa    -0.884918E-01   -0.956741E-01    0.863515    
guidesymopt> BEST orientation guidesym value     -21.07452451     for aa     -1.621471773         1.434952719        0.6192090937E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7027575     RMS=    0.7244462087E-02
guidesymcheck> mean and sd:         0.4612133916        0.3527122487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4844811579        0.3974091874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.7201398247        2.9746967772       -3.6744224558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20541 E=    -120.255767314335     steps=  162 RMS= 0.70146E-02 Markov E=    -120.702757522525     t=     1256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20542 E=    -120.053425503261     steps=   68 RMS= 0.77765E-02 Markov E=    -120.702757522525     t=     1256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20543 E=    -119.780862322688     steps=   64 RMS= 0.70965E-02 Markov E=    -120.702757522525     t=     1256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20544 E=    -120.213373434881     steps=  160 RMS= 0.76241E-02 Markov E=    -120.702757522525     t=     1256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20545 E=    -120.702817600574     steps=   71 RMS= 0.67885E-02 Markov E=    -120.702757522525     t=     1256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20546 E=    -120.211712602558     steps=  113 RMS= 0.63457E-02 Markov E=    -120.702817600574     t=     1256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20547 E=    -120.734141116656     steps=   82 RMS= 0.62730E-02 Markov E=    -120.702817600574     t=     1256.5
guidesymopt> initial guidesym value for identity orientation=    -20.08068421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79201347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11770156     iterations=    13 aa     -1.27606        0.978277        -1.32272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11770156     iterations=     8 aa     -1.46622        0.165516       -0.463230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29581635     iterations=     8 aa     0.809352E-01   -0.150244        -1.90637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29581635     iterations=     9 aa      2.14986        -2.43319        0.157458    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79201347     iterations=     8 aa     -1.53596         1.55659       -0.191152E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71778567     iterations=     8 aa    -0.283562         1.06326       -0.856090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29581635     iterations=    13 aa     -2.95482        0.493885       -0.964272E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35856846     iterations=     7 aa      1.21734        0.837750        0.907768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02639696     iterations=    14 aa      1.80123        0.479349        0.630153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68745391     iterations=    16 aa      2.00735       -0.527891        0.957561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53376614     iterations=    12 aa     0.472868       -0.596819        0.101562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02639696     iterations=     9 aa      1.41782        -1.23830       -0.740824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73172414     iterations=    13 aa     0.808676        0.411752       -0.542060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53376614     iterations=     7 aa    -0.205878       -0.833680        -1.62501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19497607     iterations=    14 aa      1.94716        0.734174        -1.16884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19446584     iterations=     8 aa     -1.65521        0.690589        -1.21317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44332034     iterations=     9 aa     0.401002        0.937483        0.981851E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82609479     iterations=     9 aa     -1.11883        0.384498        -1.83361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93994825     iterations=     9 aa      1.65854        0.580060         1.62227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29581635     iterations=     9 aa     0.131290        0.906040E-01     1.44845    
guidesymopt> BEST orientation guidesym value     -20.82609479     for aa     -1.118834771        0.3844983401        -1.833605395     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7341411     RMS=    0.6273021174E-02
guidesymcheck> mean and sd:         0.5040556268        0.4352902300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4940099207        2.4940099207       -3.5777369887
guidesymcheck> mean and sd:         0.5025221001        0.4433931786 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        2.0024435398        4.4964534604       -3.5777369887
      56        2.1622383844        3.3074398609       -3.6311182806
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20548 E=     -119.9955457850 steps=  110 RMS= 0.69028E-02                               t=     1256.6
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20549 E=     -120.7443316401 steps=   69 RMS= 0.77465E-02                               t=     1256.7
guidesymcheck> new minimum improves the energy from     -120.7341411     to     -120.7443316    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20550 E=    -120.618979294483     steps=   69 RMS= 0.79683E-02 Markov E=    -120.744331640091     t=     1256.7
guidesymopt> initial guidesym value for identity orientation=    -20.07805532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49007664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85763429     iterations=    18 aa      1.04320         2.31539        -1.24845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76818836     iterations=     6 aa      2.12539         1.55510         1.48974    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88579300     iterations=     9 aa     0.891825        -1.16950         2.69949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26931725     iterations=    14 aa     0.920151       -0.534432       -0.722121E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04953786     iterations=     9 aa    -0.969885        0.424691       -0.836306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76818836     iterations=    15 aa    -0.966913        0.437151        0.720769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40945576     iterations=     7 aa      2.60194       -0.369667        0.395959    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88579300     iterations=    12 aa     -1.06386        0.806774        -2.38671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72159284     iterations=    15 aa     0.805789E-01    0.976744         1.31931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72159284     iterations=    13 aa     0.720570        -2.40414         1.07782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72159284     iterations=     8 aa     -1.10834        -1.96410        0.303339    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88579300     iterations=    14 aa      2.25987       -0.380735E-01   -0.799040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12450125     iterations=     8 aa      1.73731        -1.45912         1.74056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17760628     iterations=     9 aa     0.651593        -2.09573        -1.93759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20332205     iterations=     8 aa     -1.14991         1.66341         1.27711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46187085     iterations=    13 aa      1.02820         2.66387       -0.568555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20332205     iterations=    29 aa     -1.49404       -0.375779        -1.64553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24696713     iterations=    15 aa    -0.242721        -1.87732         1.45414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35247216     iterations=     9 aa     -2.64525        -1.11206        -1.25308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07159375     iterations=    22 aa      2.38911       -0.232209         1.91852    
guidesymopt> BEST orientation guidesym value     -20.88579300     for aa     -1.063861788        0.8067741718        -2.386708768     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7443316     RMS=    0.7968269455E-02
guidesymcheck> mean and sd:         0.4916087862        0.4362357821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.6631109172        2.6631109172       -3.5465658904
guidesymcheck> mean and sd:         0.5195108287        0.4866275566 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        2.3395067720        3.2897291948       -3.4014839099
      15        2.4131728843        5.0762838015       -3.5465658904
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20551 E=     -120.7440731154 steps=   59 RMS= 0.68761E-02                               t=     1256.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20552 E=     -119.7997599277 steps=  103 RMS= 0.74129E-02                               t=     1256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20553 E=    -120.388886659352     steps=  202 RMS= 0.71944E-02 Markov E=    -120.744331640091     t=     1256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20554 E=    -118.594968703879     steps=  100 RMS= 0.76194E-02 Markov E=    -120.744331640091     t=     1257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20555 E=    -120.449144204662     steps=   78 RMS= 0.76885E-02 Markov E=    -120.744331640091     t=     1257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20556 E=    -119.177219896371     steps=  107 RMS= 0.73084E-02 Markov E=    -120.744331640091     t=     1257.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20557 E=    -120.364901471643     steps=  125 RMS= 0.66319E-02 Markov E=    -120.744331640091     t=     1257.2
guidesymopt> initial guidesym value for identity orientation=    -20.05212958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94112668    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94112668     iterations=    21 aa      1.35466        -2.72516        -1.68360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64619863     iterations=    20 aa     0.768748        0.455842       -0.413564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12210848     iterations=     8 aa      1.47931        0.229346        -1.49782    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94112668     iterations=    14 aa     -2.29811         1.67226         1.64919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21310836     iterations=    10 aa     -1.32969       -0.949908E-02    0.373799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71541602     iterations=    17 aa     0.274277       -0.995048       -0.906464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18496831     iterations=    26 aa     -1.05435        0.662738         1.47528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17123316     iterations=    19 aa     -1.70006         1.76983       -0.416482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19335666     iterations=    26 aa     -2.75471        -1.21906        0.102719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18963233     iterations=    10 aa      1.21170        0.869329        0.268512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40370375     iterations=    12 aa      1.28965        -2.25797       -0.255643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03256287     iterations=     7 aa    -0.998421       -0.436791        -2.42083    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94112668     iterations=    17 aa     -1.18087        0.931327        -2.55136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21310836     iterations=     7 aa      1.33881         1.64368         1.46693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42248677     iterations=    11 aa    -0.900538        0.174730        0.631683    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18963233     iterations=     8 aa     0.791873         1.34168        0.931782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74152391     iterations=     6 aa     -1.19444        -1.04277         2.74152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37739701     iterations=     8 aa     0.230019       -0.405916       -0.462755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10490702     iterations=    14 aa      1.66322       -0.862830         2.02583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06219538     iterations=    10 aa     0.312241         1.56761       -0.339673    
guidesymopt> BEST orientation guidesym value     -20.94112668     for aa     -2.298109507         1.672259748         1.649191549     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3649015     RMS=    0.6631937124E-02
guidesymcheck> mean and sd:         0.4416775220        0.3323168416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5188948727        1.5188948727       -3.5819739530
guidesymcheck> mean and sd:         0.4681529173        0.3844296764 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.1645363692        3.6834312419       -3.5819739530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20558 E=    -120.421398209996     steps=  117 RMS= 0.50949E-02 Markov E=    -120.364901471643     t=     1257.3
guidesymopt> initial guidesym value for identity orientation=    -20.20812589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05419655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46150489     iterations=    20 aa    -0.322471        0.481239       -0.528082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50365416     iterations=    19 aa     0.661253         1.29720        -1.34410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37867577     iterations=    12 aa    -0.744086       -0.243807        -1.35938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75154714     iterations=    11 aa     0.888453        0.163233        -1.09668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31008388     iterations=    10 aa      1.39597         1.63365        -1.30463    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05419655     iterations=    12 aa     0.634619E-01    -1.03194        -1.28224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73965812     iterations=    14 aa     0.702522        0.596451       -0.397705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73965812     iterations=    14 aa    -0.562993        -2.19153        0.435153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40861069     iterations=    20 aa     -1.58123        0.864897       -0.867316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70467188     iterations=    10 aa      1.76476        -1.38925       -0.110528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31008388     iterations=    17 aa     -2.39350       -0.377329         1.71608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49427898     iterations=     7 aa      1.56802         1.10494        0.192609    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05419655     iterations=    17 aa      1.11069        0.276429         1.91889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44706794     iterations=     9 aa    -0.199442        0.126285        -1.77173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13567585     iterations=     7 aa      2.35559         1.62055       -0.377094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75154714     iterations=    10 aa     0.134722        0.906005         1.22515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00982751     iterations=    20 aa      2.17965        0.290638       -0.830793    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05419655     iterations=    10 aa    -0.108660        -1.07158        -1.57536    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05419655     iterations=    14 aa     0.182531         2.33988       -0.905005    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05419655     iterations=     9 aa    -0.789780         2.07493       -0.444808    
guidesymopt> BEST orientation guidesym value     -21.05419655     for aa    -0.7897796848         2.074930746       -0.4448079905     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4213982     RMS=    0.5094851941E-02
guidesymcheck> mean and sd:         0.4562309821        0.3538254407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5356060662        1.5356060662       -3.0367222245
guidesymcheck> mean and sd:         0.4879759560        0.4499793525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.3587260200        3.0586816309       -3.5638561283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20559 E=    -119.579471318846     steps=   70 RMS= 0.77776E-02 Markov E=    -120.421398209996     t=     1257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20560 E=    -119.878209562756     steps=  108 RMS= 0.77326E-02 Markov E=    -120.421398209996     t=     1257.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20561 E=    -120.460068862818     steps=  114 RMS= 0.55066E-02 Markov E=    -120.421398209996     t=     1257.5
guidesymopt> initial guidesym value for identity orientation=    -20.28235261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98531796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42119851     iterations=     8 aa      1.82831        -1.85647        0.708881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19009364     iterations=    10 aa     -1.70569        0.178690        0.298217    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16117351     iterations=    10 aa      1.53531         1.46187        0.149017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32592834     iterations=     9 aa     -1.57959       -0.543538        -1.79032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03443300     iterations=    17 aa     0.900231        0.515567E-01     1.86068    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35377012     iterations=     8 aa    -0.248847       -0.768963E-01     2.30066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19300437     iterations=     8 aa     0.229616        -2.74811         1.56663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03443300     iterations=    22 aa     -1.09723         2.11079       -0.155344    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18396889     iterations=     7 aa     0.678946        0.546394       -0.407159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93592850     iterations=    21 aa     0.406022        -2.07894       -0.695557    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18396889     iterations=     9 aa     0.929890        0.153753        -1.36326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50159588     iterations=     5 aa     -2.06755       -0.211342        -2.00965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44693451     iterations=    10 aa    -0.857837E-01    -3.17369        0.170137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44693451     iterations=    14 aa     0.113781       -0.142310E-01    0.484012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39962345     iterations=    10 aa     0.881216         2.32692         2.03139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03443300     iterations=     9 aa     -2.11197         1.16424        0.402193    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18396889     iterations=    14 aa     -2.40398         1.26317        -1.23066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63240619     iterations=    22 aa     -2.28225        0.495337        0.194222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39962345     iterations=     8 aa    -0.167628         1.60316        -1.70886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24032249     iterations=    10 aa     -2.00816         1.81067        0.227492    
guidesymopt> BEST orientation guidesym value     -21.18396889     for aa     0.6789464138        0.5463935182       -0.4071592515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4600689     RMS=    0.5506632946E-02
guidesymcheck> mean and sd:         0.4364232512        0.4085680061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.4890862322        2.4890862322       -3.3109713306
guidesymcheck> mean and sd:         0.4336630177        0.4328174178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        3.0248393682        3.5970521082       -3.3856003249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20562 E=    -119.772715971985     steps=   92 RMS= 0.79665E-02 Markov E=    -120.460068862818     t=     1257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20563 E=    -120.120542058339     steps=  111 RMS= 0.58996E-02 Markov E=    -120.460068862818     t=     1257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20564 E=    -120.713248027423     steps=  110 RMS= 0.67596E-02 Markov E=    -120.460068862818     t=     1257.7
guidesymopt> initial guidesym value for identity orientation=    -20.33949386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87442822    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38822520     iterations=     9 aa     -1.50180        -2.62167        -1.01453    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10750582     iterations=    11 aa    -0.602433       -0.374252        0.822495    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93571417     iterations=     8 aa    -0.313387         2.26713         1.06853    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02369204     iterations=    10 aa    -0.784394E-01    -1.07594        -1.45609    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02369204     iterations=    12 aa     -2.33082        0.991163E-02    0.921741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25718512     iterations=     9 aa      2.14082       -0.497940         1.77225    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46199334     iterations=    11 aa    -0.627769        -1.92607       -0.198428    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02369204     iterations=    11 aa     0.455501       -0.872706       -0.448522    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33756201     iterations=    10 aa     0.137361        -2.40351        0.737032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02369204     iterations=    13 aa     0.910437       -0.418343        0.761587    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33756201     iterations=    12 aa     0.204081        0.858448        0.836770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02369204     iterations=     8 aa     -2.37502       -0.429060         1.09370    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33756201     iterations=    10 aa      1.26746        -2.27853         1.10147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02369204     iterations=    21 aa      1.79857         1.99546        -1.41588    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33756201     iterations=    14 aa     -2.40103         1.29412        -1.22098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93571417     iterations=    12 aa    -0.998805       -0.416034       -0.699595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31570726     iterations=     9 aa     0.433357        -2.78986       -0.194877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93571417     iterations=    14 aa    -0.820821       -0.668822       -0.177761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36372825     iterations=     7 aa    -0.495619         3.01841        0.145681    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33756201     iterations=    12 aa     -2.16392       -0.894563       -0.510147    
guidesymopt> BEST orientation guidesym value     -21.33756201     for aa     -2.163920065       -0.8945631590       -0.5101469955     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.7132480     RMS=    0.6759558640E-02
guidesymcheck> mean and sd:         0.3929432905        0.3674981155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9055600911        1.9055600911       -3.2755474589
guidesymcheck> mean and sd:         0.4230900338        0.4061930277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0184245265        2.8116950896       -3.6369995356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20565 E=    -118.972506467949     steps=  104 RMS= 0.59235E-02 Markov E=    -120.713248027423     t=     1257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20566 E=    -119.334021308113     steps=  107 RMS= 0.73646E-02 Markov E=    -120.713248027423     t=     1257.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20567 E=    -120.171726226206     steps=   68 RMS= 0.71803E-02 Markov E=    -120.713248027423     t=     1257.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20568 E=    -120.530284038083     steps=   81 RMS= 0.51720E-02 Markov E=    -120.713248027423     t=     1257.9
guidesymopt> initial guidesym value for identity orientation=    -20.47859713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11090460    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77727899     iterations=     7 aa      1.45286        -1.06852        0.848718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08303359     iterations=    12 aa     -1.17820         1.22199        -2.62842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56929304     iterations=    10 aa      1.60156        -2.20338         1.58989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87730889     iterations=    12 aa     -1.36567        0.459391E-01    -1.97851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59576757     iterations=    15 aa      1.20885       -0.447998       -0.486369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50669609     iterations=     8 aa     -1.39664        -2.03494         1.36054    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21601263     iterations=     8 aa     -2.03906        0.830081        0.515938    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21601263     iterations=    21 aa     -1.37672        -2.80977         1.56069    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21601263     iterations=    20 aa     -1.93426         1.01365        0.408039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38500151     iterations=     9 aa      1.49064         1.45215         1.47057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11090460     iterations=    10 aa     -1.07892        0.265504        0.927871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08303359     iterations=    13 aa      2.02925        0.403580       -0.713452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08303359     iterations=    13 aa      2.03287        -1.39241        -1.55608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55722937     iterations=    10 aa      2.46092        -1.48677        0.169226    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21601263     iterations=    11 aa     0.909413       -0.439201        0.710414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53122751     iterations=     8 aa    -0.380534         2.07559        -1.81864    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35657025     iterations=    26 aa     -1.19901        -1.92253        0.143431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11090460     iterations=    11 aa      2.24615        0.586304         1.16181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56927986     iterations=     9 aa     -1.90276        -1.80930        0.918735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11090460     iterations=    11 aa      1.31625        -1.60919       -0.157235    
guidesymopt> BEST orientation guidesym value     -21.35657025     for aa     -1.199007744        -1.922529216        0.1434312435     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5302840     RMS=    0.5171999614E-02
guidesymcheck> mean and sd:         0.4110736414        0.3513514642 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283632656        0.3786919656 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20569 E=    -120.057430599046     steps=  228 RMS= 0.46420E-02 Markov E=    -120.530284038083     t=     1258.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20570 E=    -119.758477214861     steps=  107 RMS= 0.69622E-02 Markov E=    -120.530284038083     t=     1258.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20571 E=    -119.972076909862     steps=   68 RMS= 0.75418E-02 Markov E=    -120.530284038083     t=     1258.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20572 E=    -120.500075695046     steps=   55 RMS= 0.65048E-02 Markov E=    -120.530284038083     t=     1258.2
guidesymopt> initial guidesym value for identity orientation=    -20.50941884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07988714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79327226     iterations=    21 aa      1.05065         1.97017        0.585425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55909497     iterations=     5 aa     0.709551        0.942650       -0.886418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56694436     iterations=     7 aa     0.481908E-01    -1.76661        -2.36969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50495701     iterations=    18 aa     -1.17811        -1.51770        0.992140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02132915     iterations=    12 aa    -0.124526        -1.17914         1.23385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56694436     iterations=    13 aa     0.977445       -0.957005        -1.17055    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.47987574     iterations=    23 aa      1.00308       -0.877744        -2.88641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07988714     iterations=     9 aa    -0.575413        0.940966       -0.472315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07988714     iterations=     8 aa    -0.363241         1.07165       -0.868951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47743751     iterations=     8 aa     0.911638       -0.287030         2.44949    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03481695     iterations=    13 aa      2.15955       -0.621331        -1.29688    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47987574     iterations=    21 aa     0.208480        -2.40504        0.787433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12734864     iterations=    18 aa     -2.42974        0.124922        0.894658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50495701     iterations=    11 aa      1.34237       -0.282782       -0.686934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03481695     iterations=    11 aa     -1.31683        0.797382        -2.25541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07988714     iterations=     8 aa      2.17572       -0.586831E-01    0.883200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45703416     iterations=    21 aa     0.998849        0.593128         1.42930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07988714     iterations=    14 aa    -0.787836        0.755211       -0.957657E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12734864     iterations=    14 aa      1.21544         2.24036        -1.09458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41606758     iterations=     9 aa     0.683139        -2.15039         2.02391    
guidesymopt> BEST orientation guidesym value     -21.47987574     for aa     0.2084804310        -2.405043761        0.7874327443     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5000757     RMS=    0.6504837937E-02
guidesymcheck> mean and sd:         0.3883744634        0.3443844934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4207690058        0.3829016591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20573 E=    -119.164911679205     steps=  112 RMS= 0.76894E-02 Markov E=    -120.500075695046     t=     1258.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20574 E=    -119.431482868061     steps=   98 RMS= 0.79559E-02 Markov E=    -120.500075695046     t=     1258.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20575 E=    -119.462493163919     steps=   78 RMS= 0.62868E-02 Markov E=    -120.500075695046     t=     1258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20576 E=    -119.751737499639     steps=  111 RMS= 0.53791E-02 Markov E=    -120.500075695046     t=     1258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20577 E=    -119.548803143239     steps=  108 RMS= 0.74219E-02 Markov E=    -120.500075695046     t=     1258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20578 E=    -118.851530862625     steps=  115 RMS= 0.69092E-02 Markov E=    -120.500075695046     t=     1258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20579 E=    -120.499474388630     steps=   54 RMS= 0.75820E-02 Markov E=    -120.500075695046     t=     1258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20580 E=    -119.651795971201     steps=   98 RMS= 0.75635E-02 Markov E=    -120.499474388630     t=     1258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20581 E=    -119.482528996741     steps=   67 RMS= 0.69102E-02 Markov E=    -120.499474388630     t=     1258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20582 E=    -120.518058463516     steps=   56 RMS= 0.68951E-02 Markov E=    -120.499474388630     t=     1258.8
guidesymopt> initial guidesym value for identity orientation=    -20.45564592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17974450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70479193     iterations=    15 aa     -2.38858       -0.368818        0.481440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49293987     iterations=    14 aa     0.287650        -1.55684        0.362153    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17974450     iterations=    13 aa      1.08735       -0.571228E-01     1.39578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60187717     iterations=    10 aa      1.43863        0.247272         1.66145    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17974450     iterations=    16 aa     0.919950         2.27832        -1.20587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73915819     iterations=    11 aa      1.73764       -0.759702         1.15478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17974450     iterations=    15 aa    -0.481877        -1.13127        -2.07696    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50344678     iterations=    16 aa     0.583063        0.646921       -0.751679E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60187717     iterations=    12 aa      1.43501        0.219504         1.63169    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.50344678     iterations=    13 aa    -0.211792        0.972054         1.68601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46342741     iterations=    13 aa     -1.00184        -1.42716        0.840259    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.50344678     iterations=    19 aa     -1.21914        0.762827         3.06425    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50344678     iterations=    13 aa      1.03080       -0.770195        -2.76294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31216668     iterations=     5 aa     0.144578        -1.86836         1.04117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70431973     iterations=    15 aa     -1.96347         1.26949       -0.117700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09651433     iterations=    12 aa    -0.610765        0.957097       -0.411817    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50344678     iterations=    11 aa     -2.47624        0.269689       -0.965932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43597611     iterations=    11 aa      1.04655        -1.42577        -1.71570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62675011     iterations=     7 aa    -0.535548        0.347474       -0.203806    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.50344678     iterations=    19 aa    -0.361592        0.976639         1.94002    
guidesymopt> BEST orientation guidesym value     -21.50344678     for aa    -0.3615917529        0.9766392159         1.940019374     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.5180585     RMS=    0.6895149718E-02
guidesymcheck> mean and sd:         0.4177133139        0.3895930452 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3894867855        0.3598068667 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20583 E=    -120.518110047851     steps=   66 RMS= 0.66567E-02 Markov E=    -120.518058463516     t=     1258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20584 E=    -119.475617944545     steps=  127 RMS= 0.73319E-02 Markov E=    -120.518110047851     t=     1259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20585 E=    -120.074103004890     steps=   79 RMS= 0.62567E-02 Markov E=    -120.518110047851     t=     1259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20586 E=    -119.257618707061     steps=  108 RMS= 0.77826E-02 Markov E=    -120.518110047851     t=     1259.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20587 E=    -120.531414491970     steps=   56 RMS= 0.71296E-02 Markov E=    -120.518110047851     t=     1259.1
guidesymopt> initial guidesym value for identity orientation=    -20.30634407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51180202    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36695518     iterations=    10 aa     0.992274        -1.01453        -2.97270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37441904     iterations=    11 aa     -1.11061        0.806579       -0.414090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78999892     iterations=    14 aa      1.56303         1.27831       -0.590010E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28340920     iterations=    10 aa     -1.89501       -0.924424        -1.51988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48684967     iterations=    10 aa     -1.10566         1.92255        -2.00432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15789095     iterations=    12 aa    -0.853298        0.350479         1.65648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15789095     iterations=    11 aa    -0.443335        0.692361        0.512072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31305514     iterations=    13 aa      2.68211        -1.12771        0.253221    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36695518     iterations=    15 aa     0.932286        0.190030        -1.22267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78999892     iterations=    13 aa     0.975388         1.79819        0.431254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37441904     iterations=     9 aa     0.373782         1.78337        -2.21759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78999892     iterations=    16 aa     -1.43772         2.10210         1.58786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78999892     iterations=    13 aa    -0.344777        -1.12255        0.961193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37441904     iterations=     9 aa     0.369064        -1.99288        -1.38536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54810270     iterations=    10 aa     -2.02084        -1.09111        -1.83136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78999892     iterations=    13 aa    -0.567896       -0.988796        0.565917    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36695518     iterations=     9 aa    -0.780885        0.951831         2.55016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46922606     iterations=    11 aa     -2.66871         1.18328       -0.216229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40831487     iterations=    11 aa     -2.29836       -0.529320        -1.34581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54810270     iterations=     4 aa     -1.30179        0.694408         1.24258    
guidesymopt> BEST orientation guidesym value     -21.36695518     for aa    -0.7808846439        0.9518310021         2.550157685     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5314145     RMS=    0.7129580055E-02
guidesymcheck> mean and sd:         0.4114931208        0.3993274104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6254018307        1.6254018307       -3.3271407831
guidesymcheck> mean and sd:         0.3925283949        0.3541555056 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20588 E=    -119.309359415789     steps=   76 RMS= 0.67448E-02 Markov E=    -120.531414491970     t=     1259.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20589 E=    -120.723142779776     steps=  122 RMS= 0.57090E-02 Markov E=    -120.531414491970     t=     1259.2
guidesymopt> initial guidesym value for identity orientation=    -20.32933584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95627727    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50927792     iterations=     7 aa    -0.748881       -0.672349         2.25160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13767067     iterations=    18 aa    -0.284388        0.145459        0.988318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25654693     iterations=     9 aa    -0.580563         1.50702        0.801325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37565788     iterations=    10 aa      1.29391        -1.31540        0.642425    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95627727     iterations=    10 aa    -0.320916        -1.09203        -1.85631    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95627727     iterations=    10 aa      1.13165        0.631651         2.41728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70424168     iterations=    11 aa    -0.703834        0.614487       -0.707607E-04
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20615087     iterations=     7 aa     -1.95876        0.368465        -1.58506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48651781     iterations=     8 aa    -0.191927       -0.772517        0.947809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09107382     iterations=     6 aa      1.40300       -0.208637        0.334016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34083949     iterations=     7 aa      1.25745        0.525358        0.719811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25654693     iterations=     9 aa     -1.87223       -0.452972        -1.76466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45962454     iterations=    10 aa      1.52159        -2.76241       -0.127425    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27235317     iterations=    14 aa    -0.732821        0.966989         2.46856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81862762     iterations=     9 aa     -1.17934        0.678296        -2.08177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81862762     iterations=    12 aa     0.674405        -1.31601         2.39791    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27235317     iterations=     9 aa    -0.941915        -2.05823        0.296000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15360758     iterations=     5 aa     -1.00006        0.465623E-01     2.39046    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45913021     iterations=     8 aa    -0.123321        -1.04859        -2.27120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20833702     iterations=     9 aa     -1.26132        -1.13717        0.530260    
guidesymopt> BEST orientation guidesym value     -21.27235317     for aa    -0.7328210940        0.9669887960         2.468563728     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7231428     RMS=    0.5708993521E-02
guidesymcheck> mean and sd:         0.3874902285        0.3528873744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4601149920        1.4601149920       -3.7616777093
guidesymcheck> mean and sd:         0.3791320739        0.3249950576 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20590 E=    -120.608146787124     steps=  114 RMS= 0.57466E-02 Markov E=    -120.723142779776     t=     1259.3
guidesymopt> initial guidesym value for identity orientation=    -20.27523099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09695017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54529649     iterations=    10 aa      1.05541        -1.48534        0.452043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98560010     iterations=     8 aa     0.312163        -2.96827       -0.750424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78358667     iterations=     8 aa      1.19138         1.75151        0.208506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82033285     iterations=    11 aa     -1.01079       -0.649311E-01     1.43390    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36993194     iterations=    13 aa    -0.748982         1.00283         2.47630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29993779     iterations=     7 aa     -1.96092        0.637031         2.10403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09695017     iterations=    19 aa     -1.01242        -1.01137        -2.71831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54529649     iterations=    10 aa      1.41561        0.962596        -2.06083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78358667     iterations=    12 aa      2.16933        0.378963       -0.730218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82033285     iterations=    14 aa    -0.474966        0.805657       -0.603145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78358667     iterations=     6 aa     0.157449        -1.16228         1.63154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78358667     iterations=    11 aa      1.11730         1.80419        0.259364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78358667     iterations=     7 aa      2.25005        -1.05141        -1.32786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82033285     iterations=    14 aa      2.08121         1.69708         1.31014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09695017     iterations=    14 aa     0.687598       -0.682488        0.802281E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82033285     iterations=    12 aa    -0.366254        0.878105       -0.857336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52099558     iterations=     7 aa      2.29470         2.00112       -0.108281E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19115123     iterations=     7 aa    -0.903548         1.14816        -1.02422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82033285     iterations=     5 aa    -0.491302        0.793433       -0.562905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19257697     iterations=    10 aa    -0.512809       -0.609760        -1.61875    
guidesymopt> BEST orientation guidesym value     -21.36993194     for aa    -0.7489822384         1.002826803         2.476302472     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6081468     RMS=    0.5746568249E-02
guidesymcheck> mean and sd:         0.3407843431        0.2959949572 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3745684919        0.3671277504 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20591 E=    -120.123059355040     steps=  241 RMS= 0.73440E-02 Markov E=    -120.608146787124     t=     1259.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20592 E=    -120.560522790357     steps=   93 RMS= 0.59817E-02 Markov E=    -120.608146787124     t=     1259.6
guidesymopt> initial guidesym value for identity orientation=    -20.06843082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69669891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69669891     iterations=    22 aa    -0.216863        -1.12784         1.12323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69064776     iterations=    14 aa    -0.584823       -0.990990        -2.18058    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91251936     iterations=    12 aa    -0.785131        0.567616        0.195219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34025683     iterations=     7 aa    -0.295563        -1.49403        -2.32562    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91251936     iterations=    15 aa     -1.98983        -2.00303        -1.48084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21636484     iterations=    10 aa    -0.468393         1.48697        0.399139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80931869     iterations=    14 aa     0.827479E-01   -0.937643         1.51169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03311144     iterations=     9 aa     -1.56143        0.802685        0.580377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92590711     iterations=    11 aa    -0.151837        -1.75988         2.27814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80931869     iterations=    13 aa     -2.76219         1.35809         1.33902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69064776     iterations=     9 aa     0.109799       -0.949328        -1.00897    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00555429     iterations=     9 aa      1.10910       -0.782215        -2.71569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34025683     iterations=    19 aa     -1.72825        -1.55624         1.35415    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00555429     iterations=    20 aa    -0.442851        -2.22356        0.519005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21636484     iterations=     8 aa    -0.554953        -1.53398       -0.619336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38076550     iterations=    12 aa     -2.15525        -1.25852        0.878161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91251936     iterations=     9 aa      2.14772       -0.579048        0.527614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05455201     iterations=     9 aa    -0.194925        0.370910         2.95473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26945148     iterations=    10 aa    -0.663048E-04   -0.141247         1.51066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80931869     iterations=    12 aa      2.23513        0.744779       -0.534854    
guidesymopt> BEST orientation guidesym value     -21.00555429     for aa    -0.4428509889        -2.223555833        0.5190046675     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5605228     RMS=    0.5981685148E-02
guidesymcheck> mean and sd:         0.3993189133        0.3286306874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3968340075        0.3252740282 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20593 E=    -120.450130034631     steps=   84 RMS= 0.51581E-02 Markov E=    -120.560522790357     t=     1259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20594 E=    -118.597118677514     steps=  126 RMS= 0.71411E-02 Markov E=    -120.560522790357     t=     1259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20595 E=    -120.370289657594     steps=   69 RMS= 0.79768E-02 Markov E=    -120.560522790357     t=     1259.7
guidesymopt> initial guidesym value for identity orientation=    -20.39137408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91332140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22739401     iterations=     9 aa      1.77020       -0.463330        -2.47265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60630679     iterations=    10 aa     -3.23059        0.404884E-01    0.215990    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24424700     iterations=    28 aa    -0.294086E-01    0.995143         1.32874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91332140     iterations=    11 aa      1.97033       -0.922356        0.384109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20389779     iterations=    16 aa    -0.961572        -1.46633        0.187669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12293998     iterations=    10 aa     0.611906         2.25233         1.86527    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24424700     iterations=     8 aa     -1.34238        -1.77457        0.459633E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91751548     iterations=    11 aa     -1.73066         1.31753        0.697357E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91332140     iterations=    10 aa    -0.283831        0.994770       -0.954665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89186469     iterations=    18 aa     0.793045        -1.24516         2.37115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56824569     iterations=    15 aa      2.07160       -0.311625         1.87832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56824569     iterations=    11 aa    -0.149786         1.48402        0.112358E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99526652     iterations=    22 aa     0.503663E-01    -1.01646        -1.11975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60630679     iterations=    11 aa      3.01834        0.236522       -0.188299    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24424700     iterations=    14 aa     0.864005        -2.32219         1.05802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60630679     iterations=     9 aa    -0.105605       -0.126459       -0.113418    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24424700     iterations=    14 aa     -2.26347         1.56577        -1.35343    
guidesymmin> guidesym and RMS force=      -21.2442436612        0.0030954673 after     50 LBFGS steps
                aa vector UNconverged      0.1272898025        -2.715850729        -3.703122868    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24424366     iterations=    50 aa     0.127290        -2.71585        -3.70312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99526652     iterations=    20 aa    -0.675864E-01     2.27142       -0.696324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91751548     iterations=    12 aa     0.720437       -0.645608       -0.348342E-01
guidesymopt> BEST orientation guidesym value     -21.24424700     for aa     0.8640049028        -2.322193539         1.058021941     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3702897     RMS=    0.7976785264E-02
guidesymcheck> mean and sd:         0.3755227861        0.2832269948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3725079761        0.2785967784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.2657144996        2.2409541617       -3.4164896147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20596 E=    -119.195627979710     steps=   99 RMS= 0.52580E-02 Markov E=    -120.370289657594     t=     1259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20597 E=    -119.858008717813     steps=   79 RMS= 0.51940E-02 Markov E=    -120.370289657594     t=     1259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20598 E=    -120.633138132407     steps=   73 RMS= 0.71418E-02 Markov E=    -120.370289657594     t=     1259.9
guidesymopt> initial guidesym value for identity orientation=    -20.28980426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53551019    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69790656     iterations=    22 aa     0.205870       -0.991508       -0.865655    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86802211     iterations=     8 aa    -0.596578        0.800774       -0.271662    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94864411     iterations=    22 aa     0.428290        -1.02477         1.99412    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53551019     iterations=    16 aa      1.09942       -0.561547        0.352000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48362866     iterations=    10 aa      2.21320        0.449790        -1.44218    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94864411     iterations=    13 aa      2.09602        0.888001       -0.516566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00847371     iterations=    10 aa     0.263057        0.291392        -2.35142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53551019     iterations=    12 aa     -1.76089        0.788488        0.340553    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94864411     iterations=     8 aa    -0.714356E-01   -0.971292         1.14494    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94864411     iterations=    14 aa      2.31539        0.363301       -0.765046    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94864411     iterations=    10 aa    -0.399314       -0.834683        0.456455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86802211     iterations=    16 aa    -0.138777         1.05608        -1.19915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20766235     iterations=    11 aa     0.656907        -1.97670         1.39948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33875065     iterations=     6 aa    -0.612583E-01    0.162260E-01    -1.07538    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36468955     iterations=     8 aa     0.866597E-01    0.314793         3.02877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69790656     iterations=    10 aa     0.361924       -0.923694       -0.557180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94864411     iterations=     9 aa     -1.08029        0.190389        -1.93244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31502839     iterations=     7 aa      1.09015       -0.722682       -0.545182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26474161     iterations=     8 aa      1.19314        -1.67143        -2.02139    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96902325     iterations=    10 aa    -0.834394E-01    0.988711         1.31296    
guidesymopt> BEST orientation guidesym value     -20.96902325     for aa    -0.8343937055E-01    0.9887112704         1.312960320     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6331381     RMS=    0.7141771212E-02
guidesymcheck> mean and sd:         0.4533935310        0.4208112735 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      24        1.7253929572        1.7253929572       -2.8820999847
      44        1.8268654107        1.8268654107       -3.6124072351
      40        2.0781544735        2.0781544735       -2.4433695052
guidesymcheck> suggest replacing atom       40 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20599 E=     -120.4255468374 steps=   62 RMS= 0.76706E-02                               t=     1260.0
guidesymcheck> suggest replacing atom       24 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20600 E=     -120.3653166413 steps=   65 RMS= 0.64744E-02                               t=     1260.1
guidesymcheck> mean and sd:         0.4479152932        0.3832173002 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.6996083931        2.5347087878       -3.6006116088
      52        1.8710649174        3.0852273393       -3.8339421946
guidesymcheck> suggest replacing atom       52 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20601 E=     -120.6339873470 steps=   41 RMS= 0.65890E-02                               t=     1260.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20602 E=     -119.1098094286 steps=   65 RMS= 0.78303E-02                               t=     1260.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20603 E=    -119.832446851019     steps=  117 RMS= 0.79785E-02 Markov E=    -120.633138132407     t=     1260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20604 E=    -120.337066560711     steps=   96 RMS= 0.64760E-02 Markov E=    -120.633138132407     t=     1260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20605 E=    -120.325938314212     steps=  131 RMS= 0.75962E-02 Markov E=    -120.633138132407     t=     1260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20606 E=    -119.299464793232     steps=  109 RMS= 0.62296E-02 Markov E=    -120.633138132407     t=     1260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20607 E=    -119.334489282002     steps=  117 RMS= 0.69070E-02 Markov E=    -120.633138132407     t=     1260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20608 E=    -120.705191322727     steps=   68 RMS= 0.68763E-02 Markov E=    -120.633138132407     t=     1260.5
guidesymopt> initial guidesym value for identity orientation=    -20.02104536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33221811    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75144121     iterations=    20 aa      1.04599       -0.260900        -2.18199    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75144121     iterations=    13 aa     -2.11245        -1.00197       -0.505047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63924144     iterations=    14 aa    -0.900996        0.374314        0.983079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27740882     iterations=    24 aa     -2.14147       -0.213968        0.626793    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75144121     iterations=    22 aa    -0.173034        -2.34789        0.572850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40788566     iterations=    15 aa    -0.790878        -3.08964         1.73329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54293034     iterations=     7 aa     -2.31231        0.184364        0.912432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09793340     iterations=    15 aa      1.44540        0.695769        0.555891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90818010     iterations=     8 aa      1.12534       -0.882306        0.760691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86585745     iterations=    10 aa     0.955145        -2.30887        -1.34672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09744510     iterations=     8 aa     -2.17931        0.274894         2.16799    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75918258     iterations=     9 aa    -0.213759       -0.931410        0.886372    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75918258     iterations=    11 aa    -0.925386       -0.288574        -1.04424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40788566     iterations=    18 aa      1.21288        0.774460         2.26189    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75918258     iterations=     8 aa    -0.368154       -0.859214        0.555225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92688727     iterations=    15 aa      1.03991         2.56716       -0.517044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32099632     iterations=    21 aa      1.90218       -0.618390         1.59907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22217449     iterations=     7 aa     -1.32216       -0.491385       -0.991345    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75918258     iterations=    19 aa     0.568540        -1.02424         2.20829    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75918258     iterations=    18 aa     0.305683        -1.03573         1.81978    
guidesymopt> BEST orientation guidesym value     -20.75918258     for aa    -0.3681543565       -0.8592138939        0.5552254158     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7051913     RMS=    0.6876304459E-02
guidesymcheck> mean and sd:         0.4428928745        0.3446453971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4801883012        1.4801883012       -3.7730150177
guidesymcheck> mean and sd:         0.4492028767        0.3739185408 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8384781107        2.5379079081       -2.8389533366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20609 E=    -119.212259367446     steps=  142 RMS= 0.79878E-02 Markov E=    -120.705191322727     t=     1260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20610 E=    -120.089449467715     steps=  139 RMS= 0.63990E-02 Markov E=    -120.705191322727     t=     1260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20611 E=    -120.348401018045     steps=   74 RMS= 0.72058E-02 Markov E=    -120.705191322727     t=     1260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20612 E=    -118.368581222253     steps=  100 RMS= 0.77741E-02 Markov E=    -120.705191322727     t=     1260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20613 E=    -120.510837048941     steps=   69 RMS= 0.69600E-02 Markov E=    -120.705191322727     t=     1260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20614 E=    -119.571571091443     steps=   67 RMS= 0.63201E-02 Markov E=    -120.705191322727     t=     1260.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20615 E=    -120.285017702059     steps=  107 RMS= 0.63222E-02 Markov E=    -120.705191322727     t=     1260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20616 E=    -119.811581649203     steps=  172 RMS= 0.49803E-02 Markov E=    -120.705191322727     t=     1261.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20617 E=    -118.979638217715     steps=  103 RMS= 0.77335E-02 Markov E=    -120.705191322727     t=     1261.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20618 E=    -119.487987787951     steps=   98 RMS= 0.68876E-02 Markov E=    -120.705191322727     t=     1261.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20619 E=    -118.996689295605     steps=  120 RMS= 0.59192E-02 Markov E=    -120.705191322727     t=     1261.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20620 E=    -120.784208401908     steps=   85 RMS= 0.76689E-02 Markov E=    -120.705191322727     t=     1261.3
guidesymopt> initial guidesym value for identity orientation=    -20.07107287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64554045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06507864     iterations=    14 aa    -0.461828E-01   -0.234742        0.845393    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82097281     iterations=    11 aa      2.36565        0.273870E-01   -0.868069    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82097281     iterations=     9 aa    -0.734167       -0.577348       -0.306787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94727874     iterations=     7 aa     0.659871       -0.823903         1.21271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02777488     iterations=    11 aa      1.73023       -0.785881        -1.00099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35106303     iterations=     8 aa      1.01295         1.21098        -1.35943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45348190     iterations=     7 aa    -0.875533       -0.415665         2.07111    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82097281     iterations=    10 aa    -0.915353         2.32777         1.12592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21363782     iterations=    10 aa     -1.50575       -0.358203        -1.86694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12100276     iterations=     7 aa     -1.41231       -0.643794       -0.562567E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64554045     iterations=    22 aa     -1.12075       -0.304328         1.94677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64554045     iterations=    22 aa    -0.398414        0.899216       -0.637768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50468055     iterations=    14 aa     0.537941       -0.975478       -0.613796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50468055     iterations=    10 aa     0.248359        -1.13668        -1.12709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64554045     iterations=    16 aa     -1.03433        0.119059         1.26874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35106303     iterations=    14 aa    -0.660454        -1.65081       -0.769632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35106303     iterations=    11 aa      1.80853       -0.775080         1.45221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64554045     iterations=    12 aa      1.89218        -1.10989        0.313862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64554045     iterations=    14 aa     0.760087         1.07772        -2.47049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94424705     iterations=    16 aa    -0.678735        0.386713         2.47193    
guidesymopt> BEST orientation guidesym value     -20.82097281     for aa    -0.9153534851         2.327770279         1.125915845     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7842084     RMS=    0.7668922457E-02
guidesymcheck> mean and sd:         0.4212464452        0.3419395422 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.4789802556        1.4789802556       -3.6939359034
      14        1.6384213440        1.6384213440       -2.9371693201
guidesymcheck> suggest replacing atom       14 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20621 E=     -120.7843154819 steps=   22 RMS= 0.58573E-02                               t=     1261.3
guidesymcheck> suggest replacing atom       17 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20622 E=     -120.3769298952 steps=   74 RMS= 0.70504E-02                               t=     1261.4
guidesymcheck> mean and sd:         0.4342582374        0.3703829630 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6384213440        3.2768426879       -3.4110982494
      17        1.8473251090        3.3263053646       -2.2652842470
guidesymcheck> suggest replacing atom       17 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20623 E=     -120.7842509722 steps=   32 RMS= 0.78262E-02                               t=     1261.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20624 E=     -119.9216884334 steps=   44 RMS= 0.78248E-02                               t=     1261.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20625 E=    -119.621286900516     steps=  124 RMS= 0.78703E-02 Markov E=    -120.784208401908     t=     1261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20626 E=    -120.758810036353     steps=   67 RMS= 0.79354E-02 Markov E=    -120.784208401908     t=     1261.5
guidesymopt> initial guidesym value for identity orientation=    -20.11649995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60071586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60071586     iterations=    13 aa    -0.928999        0.372794        0.748541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02290927     iterations=    11 aa     -1.37577       -0.912938        0.696097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99466430     iterations=    10 aa    -0.257163        0.677063        -2.19664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38387338     iterations=    13 aa     -2.45518        -1.64658        0.800846E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99466430     iterations=    12 aa      2.38356       -0.985446       -0.243744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92855760     iterations=     7 aa    -0.780839        0.294755         2.82592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10535514     iterations=     7 aa    -0.795833         2.85662        0.270231    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62539417     iterations=    11 aa    -0.796112        -1.00058        -2.65202    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62539417     iterations=     8 aa     -1.16039         1.94130       -0.268640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60071586     iterations=    14 aa    -0.875958        0.460468        0.561125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60071586     iterations=    13 aa     -1.06984        0.251472E-01     1.39868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38387338     iterations=    10 aa    -0.498674         3.11574       -0.300700    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62539417     iterations=    23 aa     -1.14831       -0.904405        -3.02725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92855760     iterations=     6 aa     -2.55257       -0.978177       -0.651225    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82684197     iterations=    13 aa     -2.28579         1.06081        -1.14021    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82684197     iterations=    25 aa     -2.35354        0.244448       -0.852070    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82684197     iterations=     7 aa    -0.218172         1.08894         1.94908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62539417     iterations=     8 aa      1.01709        0.156370         1.72651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38387338     iterations=    20 aa     -2.00997        -2.18891        0.142817    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82684197     iterations=    25 aa     0.168344        0.984488         1.28706    
guidesymopt> BEST orientation guidesym value     -20.82684197     for aa     -2.353535873        0.2444478531       -0.8520704262     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7588100     RMS=    0.7935419070E-02
guidesymcheck> mean and sd:         0.4859148079        0.4115431765 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.8112963327        1.8112963327       -3.7155398176
guidesymcheck> mean and sd:         0.4877979081        0.4105113484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8541971910        1.9499975489       -2.9756976870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20627 E=    -119.722524402970     steps=  142 RMS= 0.40687E-02 Markov E=    -120.758810036353     t=     1261.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20628 E=    -120.784449504093     steps=   50 RMS= 0.61402E-02 Markov E=    -120.758810036353     t=     1261.7
guidesymopt> initial guidesym value for identity orientation=    -20.16044865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67103716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67103716     iterations=    20 aa    -0.918549        0.363307        0.954779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82872780     iterations=    17 aa     0.661909        0.618961        0.854858E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14561003     iterations=     7 aa      1.63964        0.159012       -0.572506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67103716     iterations=    17 aa    -0.947096        0.313457         1.05913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30370788     iterations=     9 aa     0.469167        -1.54217        -1.58928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44518577     iterations=    14 aa     0.171984       -0.166704E-03   -0.185683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40506632     iterations=    12 aa     0.990536         1.20857        -1.36093    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82872780     iterations=    18 aa     -1.22660        -1.89142        0.313245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67103716     iterations=    18 aa    -0.271123        -2.32324       -0.853135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67103716     iterations=    22 aa     -1.14665       -0.444365         2.28858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51424231     iterations=    10 aa     0.610555         2.27704        -1.27895    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82872780     iterations=    14 aa     -2.33018       -0.114122       -0.693505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95637802     iterations=     9 aa     0.281797        -2.53688        -1.34097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67103716     iterations=    17 aa     0.261381         1.05213        -1.68305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61458999     iterations=    11 aa     0.794112       -0.575029        0.532692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51424231     iterations=    10 aa      1.01568       -0.432227        0.567091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54265991     iterations=    15 aa     0.201452       -0.953965        -1.13379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89316230     iterations=    12 aa     -1.43499         1.13113        0.642470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15480244     iterations=    19 aa    -0.840446        -1.04587       -0.774157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44573494     iterations=    10 aa    -0.230867        -1.29729        0.998354    
guidesymopt> BEST orientation guidesym value     -20.82872780     for aa     0.6619086331        0.6189612800        0.8548580807E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7844495     RMS=    0.6140228660E-02
guidesymcheck> mean and sd:         0.4941087539        0.4112670359 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7287608757        1.7287608757       -2.9557433837
guidesymcheck> mean and sd:         0.4816867722        0.4056576189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9244589733        2.7355476928       -3.6889051190
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20629 E=    -119.486905365858     steps=   72 RMS= 0.72927E-02 Markov E=    -120.784449504093     t=     1261.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20630 E=    -120.758657722747     steps=   75 RMS= 0.79836E-02 Markov E=    -120.784449504093     t=     1261.8
guidesymopt> initial guidesym value for identity orientation=    -20.13905807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41462473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24285451     iterations=    12 aa     0.973321         1.50093         2.03605    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95574612     iterations=    11 aa     0.762459        0.488656       -0.277429    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96864407     iterations=    15 aa     -1.47298         2.17820         1.30718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69272117     iterations=    15 aa     -2.07388        0.808711        0.601641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08108465     iterations=    12 aa      1.33075        -1.67661        -1.59170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04795125     iterations=     8 aa      1.38346        0.730338        0.567694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95574612     iterations=    11 aa     0.660683E-01    -2.41431        0.901431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01144855     iterations=     9 aa      1.93068         1.59726        0.286278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04795125     iterations=    12 aa    -0.815022         1.83878        -1.86306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87924006     iterations=     9 aa      1.81186        -1.34802       -0.898852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95574612     iterations=    13 aa     -1.60624        -1.56092        0.565715E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20562412     iterations=     9 aa     0.567173        -1.94716         2.04411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70016815     iterations=    24 aa    -0.458538        -2.37046        -1.06845    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96864407     iterations=    11 aa     0.250936         2.27729        0.697413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95574612     iterations=     9 aa     0.973903       -0.777663        -2.53133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31684338     iterations=     8 aa     -1.29070         1.70552       -0.584421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69272117     iterations=    16 aa     0.171973        -1.00438       -0.912602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41462473     iterations=     6 aa     0.826070         3.18524       -0.252781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95574612     iterations=    17 aa     0.215326        -2.43169        0.955400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38633408     iterations=     7 aa     -1.66760        -1.17990        -1.55088    
guidesymopt> BEST orientation guidesym value     -20.96864407     for aa     -1.472976874         2.178202681         1.307182713     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7586577     RMS=    0.7983579636E-02
guidesymcheck> mean and sd:         0.3907476849        0.3105413557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6858782471        1.6858782471       -2.9130169640
guidesymcheck> mean and sd:         0.3853208634        0.2803790784 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20631 E=    -119.324139170114     steps=  109 RMS= 0.78462E-02 Markov E=    -120.758657722747     t=     1261.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20632 E=    -119.260739789028     steps=  131 RMS= 0.79421E-02 Markov E=    -120.758657722747     t=     1262.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20633 E=    -120.252250250343     steps=   69 RMS= 0.47045E-02 Markov E=    -120.758657722747     t=     1262.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20634 E=    -120.034665018113     steps=  185 RMS= 0.68027E-02 Markov E=    -120.758657722747     t=     1262.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20635 E=    -120.332546734438     steps=   78 RMS= 0.66396E-02 Markov E=    -120.758657722747     t=     1262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20636 E=    -120.665881084681     steps=   72 RMS= 0.57709E-02 Markov E=    -120.758657722747     t=     1262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20637 E=    -120.784657327728     steps=   69 RMS= 0.55918E-02 Markov E=    -120.758657722747     t=     1262.2
guidesymopt> initial guidesym value for identity orientation=    -20.14520229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75627520    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75627520     iterations=    11 aa      2.06800       -0.906013        0.530822    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84272000     iterations=    12 aa     0.915517        0.226845       -0.852506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39383578     iterations=    25 aa     0.175952       -0.262562E-01   -0.741678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39383578     iterations=    14 aa    -0.287368E-01    0.253488         2.90971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75627520     iterations=    15 aa    -0.615211E-01    -2.31625       -0.755958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75627520     iterations=    18 aa     0.723702        -2.11102       -0.380912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75627520     iterations=    14 aa     -1.13699       -0.547653         2.43172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61825300     iterations=    12 aa     -2.08005        0.799011        0.612365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00240047     iterations=    10 aa     -1.44375        -1.37274       -0.969062    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84272000     iterations=    24 aa    -0.327763         1.08845         2.12498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61825300     iterations=    13 aa     -2.14838        0.657900        0.687445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75627520     iterations=    12 aa     0.257221         1.04033        -1.68153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94059965     iterations=     7 aa    -0.211126       -0.958390        0.982645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13446951     iterations=     8 aa      2.82724        -1.22967       -0.387624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38270679     iterations=    11 aa    -0.174668        -1.75373       -0.380233    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94059965     iterations=     8 aa     0.153637        -1.05530         1.63963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96920755     iterations=    10 aa     -2.77052        -1.19214        0.690842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44442933     iterations=    10 aa    -0.745089        -1.01236        0.208536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39417419     iterations=    10 aa     -1.46005        -2.12644         1.49749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00444675     iterations=     7 aa     -1.27697         1.25143        -1.37200    
guidesymopt> BEST orientation guidesym value     -20.94059965     for aa     0.1536373145        -1.055304314         1.639627332     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7846573     RMS=    0.5591782202E-02
guidesymcheck> mean and sd:         0.4104562146        0.3408106163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7467356155        1.7467356155       -3.6920869530
guidesymcheck> mean and sd:         0.4010241269        0.3138104567 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20638 E=    -120.149839025687     steps=   98 RMS= 0.42056E-02 Markov E=    -120.784657327728     t=     1262.3
guidesymopt> initial guidesym value for identity orientation=    -20.31199011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55156477    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73905392     iterations=    12 aa      1.71461         2.33846         1.53297    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89331924     iterations=    11 aa     -1.57477        -1.57485       -0.297421E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68181960     iterations=     9 aa     0.142431E-02    -1.03164        -1.42479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73905392     iterations=     7 aa      2.29014       -0.628927E-01    0.836785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55156477     iterations=     9 aa    -0.399984        -3.05140        0.182842    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05263743     iterations=    13 aa     -1.25764         2.26136         1.23449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68181960     iterations=    13 aa     0.874671         2.34731        -1.14898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73905392     iterations=    15 aa    -0.758052        0.625628        0.165119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89331924     iterations=    12 aa     -2.27868         1.37401        -1.27913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89331924     iterations=    21 aa    -0.330555        -2.28847        0.656305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43269449     iterations=    11 aa      2.05994       -0.403171         1.68003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89331924     iterations=    13 aa     0.470375        0.792759        0.413758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21952690     iterations=     9 aa      1.11357         1.11660         1.42522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12030678     iterations=     8 aa      1.70988        0.570091        0.292184E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55156477     iterations=    12 aa     -1.02805         2.96062       -0.207732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73905392     iterations=     6 aa    -0.514279        0.846977       -0.450096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55156477     iterations=    16 aa     0.511104E-01    0.143158         1.79476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49038612     iterations=    18 aa      1.10339        0.190773         1.09619    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05263743     iterations=    11 aa     0.465919        -1.06157         2.12702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36623651     iterations=     6 aa      1.99283        0.533390        -1.46325    
guidesymopt> BEST orientation guidesym value     -21.05263743     for aa     0.4659185125        -1.061573687         2.127018993     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1498390     RMS=    0.4205575950E-02
guidesymcheck> mean and sd:         0.4406739616        0.3762043057 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4138316893        0.3400678843 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20639 E=    -119.595936690594     steps=  124 RMS= 0.62153E-02 Markov E=    -120.149839025687     t=     1262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20640 E=    -119.860139986055     steps=   67 RMS= 0.77243E-02 Markov E=    -120.149839025687     t=     1262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20641 E=    -120.189711790360     steps=   99 RMS= 0.77414E-02 Markov E=    -120.149839025687     t=     1262.6
guidesymopt> initial guidesym value for identity orientation=    -20.60780666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11684311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60144650     iterations=    20 aa    -0.624056         1.27826        0.514223    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27285641     iterations=    15 aa     -1.87279         2.00158        -1.41870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11684311     iterations=    20 aa     0.595987       -0.821054       -0.105063    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.45808965     iterations=    10 aa    -0.262324       -0.941297        0.895183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43811566     iterations=     9 aa    -0.177705        -1.48743         1.76300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.27285641     iterations=    21 aa     -1.40602        0.980738         3.18695    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.45808965     iterations=     6 aa      2.34704       -0.993245        -1.21560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84891098     iterations=    13 aa      1.06388         3.03006       -0.298768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.27285641     iterations=    20 aa     0.914900        -2.38475         1.25462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27285641     iterations=    20 aa     -1.88421         1.98242        -1.41483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89563439     iterations=    13 aa      2.32572       -0.620551        0.477734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11684311     iterations=    11 aa    -0.611768        -1.11500        -2.12332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.27285641     iterations=    10 aa     0.922383        0.319530       -0.661103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11684311     iterations=    11 aa     0.677607       -0.754851        0.841400E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84891098     iterations=    19 aa      1.68645         2.77901       -0.267725    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45808965     iterations=    13 aa      2.34494        0.428402E-01   -0.852716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89563439     iterations=    11 aa     0.281059        0.923046        -2.07775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60144650     iterations=    13 aa     0.586451        -1.64616        0.291023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60144650     iterations=    11 aa      1.97437        0.336951        -2.37008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11684311     iterations=    13 aa      1.13038         2.17831        -1.25197    
guidesymopt> BEST orientation guidesym value     -21.45808965     for aa      2.344936974        0.4284019117E-01   -0.8527156355     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1897118     RMS=    0.7741413430E-02
guidesymcheck> mean and sd:         0.3843482977        0.3184193219 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4318854690        1.4318854690       -2.9216281784
      14        1.4543402453        1.4543402453       -3.4252228015
guidesymcheck> suggest replacing atom       14 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20642 E=     -119.6436028325 steps=   63 RMS= 0.60357E-02                               t=     1262.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20643 E=     -120.1778162238 steps=   90 RMS= 0.58740E-02                               t=     1262.7
guidesymcheck> mean and sd:         0.4067687443        0.3918003769 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      38        1.6044689394        1.8043025366       -3.3086808164
      62        1.6623828201        2.1814711530       -3.1225410833
      17        2.0777055945        2.3726587555       -3.3775103837
guidesymcheck> suggest replacing atom       17 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20644 E=     -119.6485151345 steps=   58 RMS= 0.68436E-02                               t=     1262.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20645 E=     -120.3549349859 steps=   65 RMS= 0.66918E-02                               t=     1262.8
guidesymcheck> new minimum improves the energy from     -120.1897118     to     -120.3549350    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20646 E=    -119.693555003646     steps=  103 RMS= 0.75803E-02 Markov E=    -120.354934985885     t=     1262.8
guidesymopt> initial guidesym value for identity orientation=    -19.85554758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47565817    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79748812     iterations=    10 aa     -1.08188        -1.92165        0.249736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40056123     iterations=    11 aa      2.31692        0.723170         1.17458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21076815     iterations=    10 aa     0.150549        0.402738E-01    0.328321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99379420     iterations=    19 aa     0.753846         1.53850         1.97130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21076815     iterations=     8 aa     0.106633        0.136972         1.62123    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79748812     iterations=    32 aa      1.11581       -0.589771        -2.38568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68589800     iterations=    16 aa      1.74426         1.43421       -0.168525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89610231     iterations=     9 aa     0.423381E-01   -0.763151        -1.66752    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79748812     iterations=    12 aa      1.08813       -0.127464        -1.74061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18701989     iterations=     6 aa     0.149604        -1.33688        -1.35984    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79748812     iterations=    14 aa    -0.340797         1.07597         1.90104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47565817     iterations=    11 aa      1.08610       -0.198549         1.25461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87325022     iterations=     9 aa     -1.34743        -1.75926        -1.05790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68589800     iterations=    12 aa     -1.05688        0.498633        -2.35532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21076815     iterations=     9 aa     -1.92769         2.36267       -0.197278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40056123     iterations=    11 aa    -0.169769         1.04709        -1.13175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21076815     iterations=     9 aa      1.33870        -2.88922        0.233584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89247879     iterations=     8 aa      2.14969        0.411433        0.547901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56132906     iterations=    15 aa     0.905935       -0.794886         1.17513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11194760     iterations=    21 aa      1.30934        -2.11026       -0.422368    
guidesymopt> BEST orientation guidesym value     -20.79748812     for aa      1.088130030       -0.1274638960        -1.740610830     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3549350     RMS=    0.7580308449E-02
guidesymcheck> mean and sd:         0.4508283699        0.3823047916 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6730296403        1.6730296403       -3.2589583124
      32        1.7015130022        1.7015130022       -3.2215068494
guidesymcheck> suggest replacing atom       32 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20647 E=     -119.6800521423 steps=   99 RMS= 0.76851E-02                               t=     1262.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20648 E=     -120.3747465597 steps=   49 RMS= 0.71578E-02                               t=     1262.9
guidesymcheck> mean and sd:         0.4189048511        0.3294780397 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4214758903        1.8606610105       -3.6698818156
      12        1.5296721114        2.7365906917       -3.6959126746
guidesymcheck> suggest replacing atom       12 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20649 E=     -119.7463364009 steps=   75 RMS= 0.74276E-02                               t=     1263.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20650 E=     -120.0922249525 steps=  129 RMS= 0.55601E-02                               t=     1263.0
guidesymcheck> new minimum improves the energy from     -120.3549350     to     -120.3747466    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20651 E=    -119.822287280144     steps=   77 RMS= 0.54658E-02 Markov E=    -120.374746559686     t=     1263.1
guidesymopt> initial guidesym value for identity orientation=    -19.85259548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28780526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99199741     iterations=     9 aa      1.52429        0.730809E-01    0.797094E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81222948     iterations=    13 aa     -1.28268        -1.76940        0.939235E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91138577     iterations=     8 aa     -1.10341        0.957064         1.04150    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81222948     iterations=    16 aa      1.14843        -2.23912         1.20995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37036303     iterations=     7 aa    -0.934086        0.429755        0.688181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81222948     iterations=     7 aa    -0.308953         1.07707         1.80377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37036303     iterations=    14 aa    -0.902016        -2.27540        -1.22327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79752245     iterations=     7 aa      1.33957        -1.80291       -0.728281    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81222948     iterations=    10 aa    -0.819134        -2.05097        0.371705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20112609     iterations=    12 aa      2.27485       -0.810636        0.383692    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81222948     iterations=    10 aa      1.02494        0.157114        -1.29970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.48744545     iterations=    12 aa     0.626738       -0.226227       -0.720376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91138577     iterations=    14 aa     0.849173E-01     1.39335       -0.481592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37036303     iterations=    10 aa      1.75272        -1.23556        0.227589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69360258     iterations=    10 aa    -0.740711         1.61218         1.88449    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81222948     iterations=    10 aa     0.237107        0.962548        0.862404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85800946     iterations=    11 aa    -0.967080         1.66989        -2.07113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59959836     iterations=     9 aa     0.775381E-01   -0.962735         1.51279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37036303     iterations=     9 aa     0.250172         1.14379        -1.76541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99199741     iterations=    11 aa      1.52485       -0.514475E-01   -0.505885E-01
guidesymopt> BEST orientation guidesym value     -20.81222948     for aa    -0.3089526829         1.077065388         1.803771111     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3747466     RMS=    0.5465843833E-02
guidesymcheck> mean and sd:         0.4509499295        0.4242773658 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.8127687063        1.8127687063       -3.4817353908
      32        1.8537448118        1.8537448118       -3.2082192348
guidesymcheck> suggest replacing atom       32 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20652 E=     -119.9506780647 steps=   66 RMS= 0.75329E-02                               t=     1263.2
guidesymcheck> suggest replacing atom       44 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20653 E=     -119.1973557044 steps=   57 RMS= 0.56865E-02                               t=     1263.2
guidesymcheck> mean and sd:         0.4197039072        0.3645371898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8388185686        3.3346150095       -3.3829004635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20654 E=    -119.384856205303     steps=   74 RMS= 0.68799E-02 Markov E=    -120.374746559686     t=     1263.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20655 E=    -120.347132491931     steps=   51 RMS= 0.69105E-02 Markov E=    -120.374746559686     t=     1263.3
guidesymopt> initial guidesym value for identity orientation=    -19.85771121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49334114    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82130300     iterations=    12 aa     0.357868        0.902469        0.575603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18020619     iterations=    18 aa     0.470015         3.13383       -0.201962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80719553     iterations=     7 aa      1.10399        0.976934        0.579430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91690081     iterations=    11 aa      1.69592       -0.895091         1.24785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54368977     iterations=    12 aa      2.45072       -0.252606       -0.903217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49334114     iterations=    15 aa      1.21485        0.338685         2.03467    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82130300     iterations=    17 aa     0.781510        -2.29858         1.07029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64015489     iterations=    10 aa     0.771404         1.23235        0.341999    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82130300     iterations=     8 aa     -1.19121        -1.83579        0.129207    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82130300     iterations=    12 aa     0.643312        0.707801       -0.884264E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39463851     iterations=    13 aa     0.702353        -2.04192       -0.505198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21053962     iterations=    13 aa    -0.314605        -1.41457        -2.20845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71415780     iterations=    24 aa    -0.369574        -2.86171       -0.187422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80082849     iterations=    11 aa     -1.50145       -0.506172E-01     2.43360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18020619     iterations=    13 aa     0.357461        -3.11487        0.206722    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82130300     iterations=    11 aa      1.11889        -2.23599         1.18450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04842404     iterations=    14 aa    -0.748869       -0.523184         2.17256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91690081     iterations=     8 aa     -1.58942        0.480213         1.71708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81286404     iterations=    12 aa    -0.484965         1.01521        -1.57932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54368977     iterations=    13 aa    -0.984928        0.774960        -2.69847    
guidesymopt> BEST orientation guidesym value     -20.82130300     for aa     0.7815097131        -2.298578877         1.070287680     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3471325     RMS=    0.6910482346E-02
guidesymcheck> mean and sd:         0.4171713502        0.3605766305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6320640271        1.6320640271       -3.7365420424
guidesymcheck> mean and sd:         0.4354045251        0.4042742033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.9121234258        2.9472417843       -3.5026467961
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20656 E=    -120.004295522526     steps=  114 RMS= 0.63975E-02 Markov E=    -120.347132491931     t=     1263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20657 E=    -120.545457204242     steps=   90 RMS= 0.73447E-02 Markov E=    -120.347132491931     t=     1263.4
guidesymopt> initial guidesym value for identity orientation=    -19.92983214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43019957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88887312     iterations=    15 aa     -2.45121       -0.188224       -0.906056E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44140176     iterations=    15 aa      2.29383       -0.130559E-01    0.849105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14891257     iterations=    12 aa    -0.824582        -1.52858       -0.865884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88887312     iterations=    10 aa     0.680732       -0.202888       -0.901441    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44140176     iterations=    11 aa      2.32895        0.600249         1.09799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43019957     iterations=    12 aa      1.23437        0.567247E-01    0.914263    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55289339     iterations=    14 aa    -0.432611        -1.10879        -1.82987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74040950     iterations=     6 aa      1.13445        0.120092        0.536316E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18640428     iterations=    11 aa     -1.60506        0.735465        -1.26019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18640428     iterations=     6 aa    -0.394591        -1.77321         1.42474    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89022541     iterations=    13 aa      1.87859        -2.00244         1.36645    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89022541     iterations=    12 aa      1.08527       -0.675397        -2.51954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44140176     iterations=    13 aa      1.64289        -1.40174        0.728073E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44140176     iterations=    15 aa     0.514631         1.14259        -2.20240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44140176     iterations=    13 aa     0.939695         1.08732        -2.68072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84393267     iterations=    17 aa     -2.38318         1.66633         1.36188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44140176     iterations=    13 aa    -0.932816        0.376591        0.707052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84393267     iterations=    11 aa     0.154966       -0.974653         1.57733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22179366     iterations=    10 aa     -2.68566        -1.10812       -0.197585E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18640428     iterations=     9 aa     -1.63204       -0.794509E-01   -0.547012    
guidesymopt> BEST orientation guidesym value     -20.89022541     for aa      1.878588254        -2.002438690         1.366452925     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5454572     RMS=    0.7344653002E-02
guidesymcheck> mean and sd:         0.4124694060        0.3266773698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4100358767        0.3415647906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8143856545        2.9128522265       -3.6378485667
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20658 E=    -120.421062128236     steps=   84 RMS= 0.76279E-02 Markov E=    -120.545457204242     t=     1263.5
guidesymopt> initial guidesym value for identity orientation=    -20.06420693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36153207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96110631     iterations=    10 aa      1.55687        0.665054E-03     2.41492    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01720078     iterations=    11 aa      2.25319        0.633780       -0.623397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34497988     iterations=    19 aa     0.791332        -1.91598        -1.72417    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38377220     iterations=    14 aa     0.719091        -1.51896        0.596351    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14762763     iterations=    13 aa     -2.04240         1.82782        -1.33846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01720078     iterations=     8 aa    -0.922015       -0.203508        -1.22311    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14762763     iterations=    14 aa    -0.445295         1.07924         2.23725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45562941     iterations=     7 aa      1.79084        0.174795        -1.22743    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14762763     iterations=    21 aa    -0.855150        -2.10686        0.483838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72429252     iterations=    19 aa     -1.39337         1.62571        0.387015E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36410109     iterations=    11 aa      2.32859       -0.713698        0.159007    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14762763     iterations=    12 aa      1.00458       -0.409459E-01    -1.43681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34497988     iterations=    16 aa     0.818536         1.81098         1.55868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66944892     iterations=    12 aa      2.35000        0.692619        0.968470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04050611     iterations=     8 aa     0.685716        -2.64966       -0.211255E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34497988     iterations=    11 aa     -1.19510         1.01678        -1.22043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72429252     iterations=    21 aa     -2.21001        0.441835        0.791912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04050611     iterations=    10 aa    -0.526258        0.254682E-01     2.42089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72429252     iterations=    29 aa    -0.297119         2.18793       -0.621272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72429252     iterations=    16 aa      1.18761        0.867340         2.68697    
guidesymopt> BEST orientation guidesym value     -21.14762763     for aa    -0.8551502337        -2.106862844        0.4838377292     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4210621     RMS=    0.7627918711E-02
guidesymcheck> mean and sd:         0.4151117694        0.3684095065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.7151506770        1.7151506770       -3.6777500863
guidesymcheck> mean and sd:         0.4266228104        0.3924313414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.9463645836        2.1258909308       -3.6520158174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20659 E=    -119.390463211237     steps=  116 RMS= 0.64366E-02 Markov E=    -120.421062128236     t=     1263.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20660 E=    -120.892302622505     steps=  101 RMS= 0.74962E-02 Markov E=    -120.421062128236     t=     1263.7
guidesymopt> initial guidesym value for identity orientation=    -20.39852357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10646048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16006511     iterations=     8 aa    -0.940434         2.57760       -0.114895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47731433     iterations=     8 aa      1.90770       -0.900371        -1.94255    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75608849     iterations=    12 aa     -1.53795        -2.04180        -1.41235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35537995     iterations=    15 aa      1.67492       -0.873975         1.42987    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.51223506     iterations=    13 aa     -2.16813       -0.729984       -0.498925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33848359     iterations=     7 aa     0.159530        -2.37194        -2.02819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37538290     iterations=    30 aa     0.977846        -1.47306        -1.62845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96994562     iterations=    13 aa     -1.11491        0.493496        -2.20665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96994562     iterations=     9 aa      2.31348        0.108096       -0.824564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96994562     iterations=    11 aa     -1.06428        0.151129E-01    -1.49601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67633576     iterations=    16 aa     0.576252        -1.09636        -1.00512    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35537995     iterations=    11 aa    -0.582896        -1.60710       -0.692348    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.51223506     iterations=    16 aa     0.738655        0.526015       -0.321579    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25391217     iterations=    12 aa      1.74336       -0.497288         2.33348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96994562     iterations=    20 aa    -0.714747       -0.637907       -0.137106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00135711     iterations=    12 aa      2.40040        0.349518       -0.734020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85612528     iterations=    16 aa      1.28355        -1.84729       -0.340734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00135711     iterations=    12 aa     0.626936         2.25378        0.414494    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51223506     iterations=    16 aa     0.156596        0.945649         1.14137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85612528     iterations=     9 aa     0.398853         1.11899        -2.30209    
guidesymopt> BEST orientation guidesym value     -21.51223506     for aa     0.1565955708        0.9456493419         1.141372592     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8923026     RMS=    0.7496159112E-02
guidesymcheck> mean and sd:         0.3638940479        0.3338663286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4305242155        1.4305242155       -3.3298479539
guidesymcheck> mean and sd:         0.3533199808        0.3251146398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5205921253        1.7024441188       -3.4695302527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20661 E=    -120.081378963129     steps=  110 RMS= 0.71652E-02 Markov E=    -120.892302622505     t=     1263.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20662 E=    -120.825829210881     steps=   75 RMS= 0.73624E-02 Markov E=    -120.892302622505     t=     1263.8
guidesymopt> initial guidesym value for identity orientation=    -20.16574057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70633792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70633792     iterations=    15 aa      2.16208        -1.56328        -1.38933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81006202     iterations=     6 aa      1.81640        0.277484         2.36198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70633792     iterations=    14 aa      2.25950        -1.25494        -1.31322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09489342     iterations=    10 aa     -1.91456        0.895114         1.78645    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70633792     iterations=    16 aa     0.317390E-01    -1.07152         1.46065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19715779     iterations=     8 aa     0.136850E-01   -0.411842E-01   -0.184811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19715779     iterations=    14 aa    -0.672199E-02   -0.451976E-01    -1.12156    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70785727     iterations=    14 aa    -0.592555         2.12816       -0.522086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35694284     iterations=    10 aa     0.758220       -0.967295         1.83037    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71691511     iterations=    13 aa      2.01235         1.77496         1.28555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70785727     iterations=    16 aa     -1.64879         1.40353        0.155832    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12875785     iterations=     8 aa    -0.674372E-01     1.06326         1.56872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70633792     iterations=    20 aa     -1.74482         2.06267         1.41454    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12875785     iterations=    12 aa     -1.93237        -1.07295       -0.303737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71691511     iterations=    21 aa    -0.819043        0.404607        0.369516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68969018     iterations=     8 aa     -1.02523        0.400317        -2.30905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70785727     iterations=    18 aa      1.10593        0.356501E-01     1.58832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71343717     iterations=    11 aa     0.987250         1.21482         2.68791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71691511     iterations=    30 aa     -1.00199       -0.433041         1.95753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12962542     iterations=    17 aa     0.692227        -1.58693        0.555726    
guidesymopt> BEST orientation guidesym value     -21.12875785     for aa    -0.6743721364E-01     1.063260522         1.568721319     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8258292     RMS=    0.7362374300E-02
guidesymcheck> mean and sd:         0.3813710351        0.3326037678 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.3989210898        1.3989210898       -3.4232807691
      38        1.4767469526        1.4767469526       -3.4432855814
guidesymcheck> suggest replacing atom       38 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20663 E=     -121.1507522380 steps=   61 RMS= 0.73997E-02                               t=     1263.9
guidesymcheck> suggest replacing atom       32 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20664 E=     -119.7861312724 steps=   72 RMS= 0.78863E-02                               t=     1263.9
guidesymcheck> mean and sd:         0.3674821033        0.2958089728 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.8258292     to     -121.1507522    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20665 E=    -120.761647724168     steps=   80 RMS= 0.69242E-02 Markov E=    -121.150752238048     t=     1264.0
guidesymopt> initial guidesym value for identity orientation=    -20.01055838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63341538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81940908     iterations=    15 aa      2.87312         1.16489        -1.59575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90445273     iterations=    13 aa     -1.83504        -2.43108       -0.335269    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81940908     iterations=    10 aa     -1.32555         1.67509       -0.937899E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27039625     iterations=     8 aa     0.264627         2.80611        0.307369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04762217     iterations=    12 aa     0.687818        -1.94244        -1.36246    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.53753636     iterations=    14 aa     -2.17780         1.59765        -1.34136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81940908     iterations=    15 aa     0.769523       -0.652778        0.215802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50515335     iterations=    21 aa     0.561614         2.21609        0.788711    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53753636     iterations=    16 aa     0.955212        0.216902        -1.06014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21824546     iterations=    11 aa      1.96776       -0.293637         1.73628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27039625     iterations=    14 aa    -0.406065       -0.560340E-01    -1.43641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81940908     iterations=    16 aa     0.844891       -0.563343        0.426580    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.53753636     iterations=    12 aa     -2.34473       -0.725567E-01   -0.815866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81940908     iterations=    12 aa    -0.100076        -1.12059        -1.51865    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.53753636     iterations=    18 aa    -0.275895         1.06716         1.88018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72563532     iterations=     8 aa    -0.971066         2.24582         1.07705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81940908     iterations=    11 aa     -1.60669         1.40903        0.119408    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50515335     iterations=    11 aa     0.697524         2.15549        0.721290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08793133     iterations=     8 aa     0.336983        -1.77302        -2.26579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63397338     iterations=    12 aa      2.35285        0.589082        0.963669    
guidesymopt> BEST orientation guidesym value     -21.53753636     for aa     -2.344725740       -0.7255667811E-01   -0.8158659729     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7616477     RMS=    0.6924178184E-02
guidesymcheck> mean and sd:         0.3345939224        0.3564662286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6896262055        1.6896262055       -3.5761072411
guidesymcheck> mean and sd:         0.3171100408        0.3215628195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4816750643        2.6942610341       -2.7349546372
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20666 E=    -120.627823578736     steps=   85 RMS= 0.55364E-02 Markov E=    -120.761647724168     t=     1264.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20667 E=    -120.174301925070     steps=   76 RMS= 0.75829E-02 Markov E=    -120.761647724168     t=     1264.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20668 E=    -120.301548829940     steps=   82 RMS= 0.74456E-02 Markov E=    -120.761647724168     t=     1264.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20669 E=    -120.727141025002     steps=  118 RMS= 0.79817E-02 Markov E=    -120.761647724168     t=     1264.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20670 E=    -120.646772325327     steps=   73 RMS= 0.41809E-02 Markov E=    -120.761647724168     t=     1264.2
guidesymopt> initial guidesym value for identity orientation=    -20.11301712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66819737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18180549     iterations=     7 aa     -1.81691         2.34062        0.306617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07077773     iterations=    10 aa      1.56281         1.27025         1.41149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39029366     iterations=    10 aa     0.762339        -1.73338        -1.80937    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.57933864     iterations=    10 aa      1.00327        -2.34402         1.19087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13439234     iterations=     8 aa      1.03390        -1.88353         1.01542    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.57933864     iterations=     8 aa      1.04094       -0.783592E-01    -1.56659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07920066     iterations=     9 aa      1.38040        -1.11763        0.210917    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.57933864     iterations=    10 aa     -1.17662        -1.88798        0.261694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88033962     iterations=    11 aa     -2.27958       -0.240883         1.04497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88033962     iterations=    16 aa    -0.958143         1.88557       -0.354377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05604412     iterations=    11 aa     0.181319E-01    0.364599         2.71679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07077773     iterations=    15 aa     -1.05044        -1.39102         2.01270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66819737     iterations=    10 aa     0.796111         2.01196        0.413389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14726962     iterations=     8 aa      1.70480       -0.766093         1.46258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88033962     iterations=    15 aa     -2.17984        0.297120        0.788562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18180549     iterations=    10 aa      3.05553       -0.179112E-01   -0.392311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66350666     iterations=    11 aa     -1.18879       -0.170002        -1.19541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69973475     iterations=    11 aa      1.96776        -1.09818        0.191568    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.57933864     iterations=    11 aa     -2.14480       -0.709553       -0.499994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07077773     iterations=    15 aa      1.67171        0.989458         1.22235    
guidesymopt> BEST orientation guidesym value     -21.57933864     for aa      1.003266659        -2.344019377         1.190865954     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6467723     RMS=    0.4180905048E-02
guidesymcheck> mean and sd:         0.3111054542        0.3149252178 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3237216342        0.3432935577 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4756757072        1.6523207518       -3.5367777901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20671 E=    -120.194164719255     steps=   81 RMS= 0.64704E-02 Markov E=    -120.646772325327     t=     1264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20672 E=    -120.242215790725     steps=  129 RMS= 0.73173E-02 Markov E=    -120.646772325327     t=     1264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20673 E=    -120.502829907614     steps=   82 RMS= 0.63522E-02 Markov E=    -120.646772325327     t=     1264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20674 E=    -120.753568009768     steps=   68 RMS= 0.65431E-02 Markov E=    -120.646772325327     t=     1264.5
guidesymopt> initial guidesym value for identity orientation=    -20.05154912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53426261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71918723     iterations=    10 aa    -0.854868         2.26519         1.17040    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53426261     iterations=    14 aa     0.319078        0.901996        0.831700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17894158     iterations=    14 aa    -0.734299        0.219923       -0.444521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71918723     iterations=    11 aa     -1.08789       -0.107425        -1.36100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17894158     iterations=     8 aa    -0.444260        0.776040        -1.87649    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.53426261     iterations=    15 aa     -1.92549        -1.12324       -0.279206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17894158     iterations=    13 aa    -0.441320        0.779348        -1.88518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79969077     iterations=    12 aa      1.26747         2.18420        -1.30243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71918723     iterations=     9 aa    -0.223642        -1.01755        0.925372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19148963     iterations=     6 aa     0.440098        -1.26723        0.511614E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59311365     iterations=     9 aa     0.177671         1.07757        -1.93580    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.53426261     iterations=    12 aa    -0.225963E-01     1.02925         1.49408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22001038     iterations=     9 aa      2.80826        0.433785       -0.338769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54121591     iterations=    11 aa    -0.307858         1.04054       -0.942902    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.53426261     iterations=    12 aa     0.938537        -1.15775        -2.96766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06302916     iterations=     9 aa     -1.81737        -1.36738        -1.38623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44869710     iterations=     8 aa     0.297253        -1.02188         1.16621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37560808     iterations=    11 aa      1.13984        -1.27327        -1.32483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97510376     iterations=     8 aa     -1.57081        -2.09315        0.851350    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03853806     iterations=     5 aa     0.606306         1.55699        -1.81233    
guidesymopt> BEST orientation guidesym value     -21.53426261     for aa     0.9385369886        -1.157745803        -2.967664589     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7535680     RMS=    0.6543112325E-02
guidesymcheck> mean and sd:         0.3322952328        0.3547941902 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5188741084        1.5188741084       -3.6179666808
      39        1.6196250113        1.6196250113       -3.3925711439
guidesymcheck> suggest replacing atom       39 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20675 E=     -119.3533348988 steps=   68 RMS= 0.73968E-02                               t=     1264.6
guidesymcheck> suggest replacing atom       38 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20676 E=     -120.0843371978 steps=   98 RMS= 0.54254E-02                               t=     1264.6
guidesymcheck> mean and sd:         0.3231396430        0.3201954594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.3497643662        1.3753118201       -3.8570625701
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20677 E=    -120.477995141121     steps=  114 RMS= 0.73621E-02 Markov E=    -120.753568009768     t=     1264.7
guidesymopt> initial guidesym value for identity orientation=    -20.01742610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70330835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83133954     iterations=     7 aa      2.41628        0.163696        0.940642    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.70330835     iterations=    11 aa     0.281415        0.951524        0.913578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51124045     iterations=     7 aa      1.47688       -0.519607         2.75828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57249306     iterations=    12 aa    -0.296178         1.88823       -0.858854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60250723     iterations=     9 aa     -1.95633         1.09070        0.232243E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77014495     iterations=    14 aa     0.680128         2.13635        0.382115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77617320     iterations=    14 aa      1.14287       -0.966572         2.76787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26290731     iterations=     7 aa      1.61999        0.794089        -1.69289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14809378     iterations=    14 aa    -0.435875       -0.575515        -2.69698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83133954     iterations=     8 aa      2.26212       -0.508462        0.665904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60621102     iterations=     9 aa      1.82575       -0.691737        0.583357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26290731     iterations=    10 aa      1.58300       -0.994554         1.51726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77017496     iterations=    16 aa    -0.674431       -0.452680       -0.632189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77017496     iterations=    10 aa    -0.677907       -0.448516       -0.644719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95737334     iterations=     8 aa     -2.49880        0.174806       -0.259524E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89708269     iterations=    15 aa      1.16148        0.929594         2.62440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80489468     iterations=    11 aa      1.20932        -1.95361       -0.325654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83133954     iterations=     9 aa      1.14846        -1.92057       -0.201385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71900435     iterations=    15 aa     0.447045        -1.28691         1.83306    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.70330835     iterations=    17 aa     -2.13768         1.62854        -1.37757    
guidesymopt> BEST orientation guidesym value     -21.70330835     for aa     0.2814151257        0.9515235280        0.9135784633     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4779951     RMS=    0.7362063183E-02
guidesymcheck> mean and sd:         0.3174806219        0.3087356985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3770700069        1.3770700069       -2.5806766416
guidesymcheck> mean and sd:         0.3034265928        0.2875958017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.2854786969        2.6625487038       -2.5806766416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20678 E=    -119.506390603249     steps=  105 RMS= 0.78143E-02 Markov E=    -120.477995141121     t=     1264.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20679 E=    -119.983694860817     steps=  121 RMS= 0.64264E-02 Markov E=    -120.477995141121     t=     1264.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20680 E=    -119.379471315164     steps=   93 RMS= 0.58579E-02 Markov E=    -120.477995141121     t=     1264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20681 E=    -119.402400722611     steps=  139 RMS= 0.78357E-02 Markov E=    -120.477995141121     t=     1265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20682 E=    -119.457263801565     steps=   86 RMS= 0.76676E-02 Markov E=    -120.477995141121     t=     1265.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20683 E=    -119.345568861130     steps=  115 RMS= 0.72296E-02 Markov E=    -120.477995141121     t=     1265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20684 E=    -120.236892039471     steps=   67 RMS= 0.61193E-02 Markov E=    -120.477995141121     t=     1265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20685 E=    -119.191179206933     steps=  189 RMS= 0.70516E-02 Markov E=    -120.477995141121     t=     1265.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20686 E=    -119.799041939911     steps=   93 RMS= 0.59018E-02 Markov E=    -120.477995141121     t=     1265.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20687 E=    -120.607833937758     steps=   97 RMS= 0.59872E-02 Markov E=    -120.477995141121     t=     1265.3
guidesymopt> initial guidesym value for identity orientation=    -19.68513985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39323253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78380416     iterations=     7 aa      1.16039        -1.22429        0.201187    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33809838     iterations=    12 aa     0.586917        -2.37814         1.08828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38557921     iterations=     7 aa    -0.737092       -0.483045       -0.580498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33809838     iterations=    10 aa    -0.541682         1.10384         2.28158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59262380     iterations=    16 aa    -0.286576        -2.51082       -0.766842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61562032     iterations=    11 aa      1.22328        0.451816         1.90521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38557921     iterations=    12 aa     0.511221         2.26302        0.475672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61562032     iterations=    11 aa      1.13443       -0.156347         1.05298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59262380     iterations=    11 aa    -0.911541       -0.501946         2.50479    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33809838     iterations=     9 aa     -2.04655       -0.868691       -0.407114    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33809838     iterations=     7 aa    -0.403283         1.10584         2.09739    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33809838     iterations=     9 aa      1.08734       -0.315852        -1.91259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02620920     iterations=    13 aa     -2.43834       -0.160836        -1.93816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38346191     iterations=    24 aa     0.734950        -1.01705       -0.712385    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33809838     iterations=    10 aa     0.253153        0.961366         1.00762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94563114     iterations=    11 aa     -1.74728       -0.133616       -0.147351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85952352     iterations=    19 aa    -0.515362         3.10463       -0.300977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85807936     iterations=    11 aa      1.59085       -0.890723         1.94978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54089374     iterations=    13 aa    -0.924743        0.233916        0.707853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06037643     iterations=    11 aa      2.05301        -1.26870         1.52830    
guidesymopt> BEST orientation guidesym value     -21.33809838     for aa     0.5869173682        -2.378143536         1.088275868     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6078339     RMS=    0.5987213485E-02
guidesymcheck> mean and sd:         0.3306918229        0.2887074071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3434760392        1.3434760392       -3.4389076140
guidesymcheck> mean and sd:         0.3189370420        0.2857337291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4841530889        2.2907253176       -2.7951939459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20688 E=    -120.092258078623     steps=  139 RMS= 0.76104E-02 Markov E=    -120.607833937758     t=     1265.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20689 E=    -120.742311273653     steps=  115 RMS= 0.72144E-02 Markov E=    -120.607833937758     t=     1265.5
guidesymopt> initial guidesym value for identity orientation=    -19.54046054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06153842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80939225     iterations=    15 aa      1.04089       -0.668524        -2.45197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.51471691     iterations=     9 aa     -1.68595        -1.96319        0.876196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80939225     iterations=    11 aa    -0.672722         1.04692         2.47324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19388949     iterations=    10 aa     -1.05753        0.365348        -1.76414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06153842     iterations=    12 aa      2.29515         1.25804         1.33653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88226155     iterations=    21 aa      2.42002         1.71234        -1.03627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71112849     iterations=    10 aa    -0.693666       -0.123975        0.255857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83294032     iterations=    11 aa     0.150877       -0.183970        -2.49760    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80939225     iterations=    18 aa     -2.05165       -0.934252       -0.382591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88226155     iterations=    14 aa      1.28298         2.39308       -0.848529    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80939225     iterations=    12 aa      1.05794       -0.401528        -2.09047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43654863     iterations=     8 aa     0.288114       -0.994418       -0.823060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.51471691     iterations=     9 aa     0.235532         1.10043         2.78179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66920260     iterations=    10 aa      1.21611         1.54956         1.23990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19388949     iterations=    23 aa    -0.707613         2.43152         1.24193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19388949     iterations=    26 aa      1.52836        -2.39518        -1.48124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49869824     iterations=    17 aa     -2.26521         2.04337        0.483729    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80939225     iterations=    16 aa     -2.09058         1.79485        -1.35189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06048666     iterations=     8 aa      2.63848        0.118290        0.756154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18192358     iterations=     9 aa     -1.03273        0.555972        -2.58456    
guidesymopt> BEST orientation guidesym value     -20.80939225     for aa     -2.090576389         1.794852469        -1.351886893     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7423113     RMS=    0.7214372203E-02
guidesymcheck> mean and sd:         0.4151493549        0.4175854728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9928525363        1.9928525363       -3.4136829495
guidesymcheck> mean and sd:         0.4009289493        0.3944627429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7818304192        1.8913565950       -3.2299276125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20690 E=    -120.901775349237     steps=   54 RMS= 0.40719E-02 Markov E=    -120.742311273653     t=     1265.6
guidesymopt> initial guidesym value for identity orientation=    -19.54239564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51291217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10777247     iterations=    14 aa     0.623661        -2.18473       -0.402556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54087410     iterations=     9 aa     0.327466E-01    -1.54285       -0.401879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15399515     iterations=    10 aa      2.25934       -0.563942E-01   -0.705988    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51291217     iterations=    12 aa     -2.12598        -1.73816         1.49844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03228346     iterations=     8 aa    -0.698229       -0.680048        -2.68770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15399515     iterations=    17 aa    -0.167703        -1.06609         1.47486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80285021     iterations=    11 aa     -2.18696        0.513341        -2.62788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95542870     iterations=     7 aa    -0.567473         1.98243        -1.45865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03617519     iterations=     8 aa    -0.440241         2.37437        0.757535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71515443     iterations=    11 aa     0.949360         1.03704       -0.378449E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51291217     iterations=    25 aa     0.844594       -0.557626        0.526810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79622115     iterations=     9 aa     -1.12353        0.862477       -0.324056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68345760     iterations=    12 aa     0.192839        -2.14480       -0.118245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78254257     iterations=     7 aa    -0.833616         1.12935        0.959354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79622115     iterations=    12 aa     -1.27229        -1.20068         1.93020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95542870     iterations=     6 aa     -1.79803       -0.100531        0.402451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.50934350     iterations=     9 aa     -1.02970         2.57384       -0.856269    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51291217     iterations=    17 aa     -2.35909       -0.298943         1.09029    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72186757     iterations=     8 aa     0.453094       -0.328152         3.22326    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98636462     iterations=    15 aa     -1.91081        -1.13516       -0.256306    
guidesymopt> BEST orientation guidesym value     -20.98636462     for aa     -1.910806481        -1.135164361       -0.2563063292     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9017753     RMS=    0.4071936042E-02
guidesymcheck> mean and sd:         0.3767004927        0.3917027550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9068423856        1.9068423856       -3.4334310368
guidesymcheck> mean and sd:         0.3649600838        0.3602765173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5133978466        2.2220270621       -3.1819030204
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20691 E=    -119.161369062063     steps=  128 RMS= 0.67192E-02 Markov E=    -120.901775349237     t=     1265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20692 E=    -120.648636748885     steps=  105 RMS= 0.55912E-02 Markov E=    -120.901775349237     t=     1265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20693 E=    -119.307289777834     steps=   71 RMS= 0.54351E-02 Markov E=    -120.901775349237     t=     1265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20694 E=    -120.500436984660     steps=  118 RMS= 0.65130E-02 Markov E=    -120.901775349237     t=     1265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20695 E=    -120.814553939395     steps=   91 RMS= 0.70179E-02 Markov E=    -120.901775349237     t=     1265.9
guidesymopt> initial guidesym value for identity orientation=    -19.55468108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33158065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48442513     iterations=    12 aa     0.177858        -1.05392       -0.977319    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48442513     iterations=    13 aa      1.18829        0.891722         2.64574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37184014     iterations=    12 aa    -0.508282        0.734032       -0.457038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73153670     iterations=     9 aa    -0.207726E-01    -1.27269        0.330191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37184014     iterations=    11 aa    -0.896065        0.205951        0.921454    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99487693     iterations=    23 aa    -0.642791        -2.17538        0.553050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76342648     iterations=    18 aa      2.28822       -0.392290         1.66540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61840873     iterations=     8 aa     0.482674         1.36830        0.615395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48442513     iterations=    17 aa     -2.19332        0.398561        0.791232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37184014     iterations=    14 aa    -0.886116        0.230000        0.869420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89925300     iterations=    11 aa     -1.25286         1.34900         1.10801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33158065     iterations=    20 aa     0.244850E-01    -1.10625         1.47054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64446008     iterations=    13 aa     0.179014        0.992183       -0.600975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66095940     iterations=     9 aa     0.158814E-01    -2.02237        0.354290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37184014     iterations=    18 aa    -0.676846        0.569375        0.391670E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76342648     iterations=     9 aa      1.06048        0.970129        -1.52531    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58120866     iterations=    19 aa      1.45572         2.46596       -0.147616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33158065     iterations=     8 aa     -1.14619        0.594695        -2.25791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65624124     iterations=     8 aa     0.381411E-02    0.110090         1.73961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48442513     iterations=    15 aa     0.414383E-01     2.24159       -0.832088    
guidesymopt> BEST orientation guidesym value     -20.99487693     for aa    -0.6427914979        -2.175381799        0.5530504399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8145539     RMS=    0.7017937514E-02
guidesymcheck> mean and sd:         0.3817237447        0.3851824037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7439158349        1.7439158349       -3.5011493185
guidesymcheck> mean and sd:         0.3955308802        0.4195107226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.1218149555        3.5677380071       -3.2832283556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20696 E=    -120.815941447261     steps=   77 RMS= 0.58706E-02 Markov E=    -120.814553939395     t=     1266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20697 E=    -120.375263386541     steps=  130 RMS= 0.76872E-02 Markov E=    -120.815941447261     t=     1266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20698 E=    -120.425666017596     steps=   95 RMS= 0.39449E-02 Markov E=    -120.815941447261     t=     1266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20699 E=    -120.318257984358     steps=  105 RMS= 0.60658E-02 Markov E=    -120.815941447261     t=     1266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20700 E=    -120.812424577357     steps=   78 RMS= 0.48133E-02 Markov E=    -120.815941447261     t=     1266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20701 E=    -119.639638602112     steps=  136 RMS= 0.72807E-02 Markov E=    -120.812424577357     t=     1266.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20702 E=    -120.706588070217     steps=   67 RMS= 0.74003E-02 Markov E=    -120.812424577357     t=     1266.4
guidesymopt> initial guidesym value for identity orientation=    -19.72844076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31976036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60970073     iterations=    19 aa     -1.90844         1.05733        0.321798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60970073     iterations=     8 aa     -1.53171        -2.58033         1.54605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59405947     iterations=    10 aa     -1.02084       -0.825483        -1.87254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95593197     iterations=    12 aa     -2.10408        -1.44672       -0.550181    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31976036     iterations=     9 aa     -2.24363       -0.439808       -0.667513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52950465     iterations=    11 aa      2.39141        0.423373        0.929145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52950465     iterations=    14 aa    -0.971330       -0.828898         2.61426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56119132     iterations=    14 aa      2.09497        0.704686       -0.508695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52950465     iterations=    13 aa     0.742878E-01    -2.38501       -0.832631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02136885     iterations=     7 aa     0.335635         2.28723        -1.58103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56119132     iterations=    14 aa      1.67978         1.36810       -0.102192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60970073     iterations=    18 aa     -2.01474        -1.86038         1.45762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13223016     iterations=    11 aa      1.82260       -0.518998         2.08111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13223016     iterations=    11 aa      1.53126         1.08668        -1.30271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52950465     iterations=     9 aa    -0.845719        -2.41450        -1.14217    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31976036     iterations=     7 aa     0.422197        0.855930        0.567531    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02136885     iterations=    12 aa    -0.171000        -1.56161        -2.07670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56119132     iterations=    13 aa     0.824519         2.04374        0.472168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60970073     iterations=    15 aa    -0.821685         2.04131       -0.457116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60970073     iterations=    17 aa     0.459861       -0.878636       -0.554028    
guidesymopt> BEST orientation guidesym value     -21.31976036     for aa     -2.243631224       -0.4398077155       -0.6675132218     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7065881     RMS=    0.7400271556E-02
guidesymcheck> mean and sd:         0.3356783056        0.3361868529 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3403422936        0.3472412999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6286223105        2.8693450004       -2.3450897429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20703 E=    -119.873898483900     steps=  109 RMS= 0.59516E-02 Markov E=    -120.706588070217     t=     1266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20704 E=    -120.084348799437     steps=  133 RMS= 0.65491E-02 Markov E=    -120.706588070217     t=     1266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20705 E=    -120.755472820048     steps=   62 RMS= 0.65494E-02 Markov E=    -120.706588070217     t=     1266.6
guidesymopt> initial guidesym value for identity orientation=    -19.77498414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53799736    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53799736     iterations=    11 aa      1.99141        0.914946       -0.384738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10108465     iterations=     9 aa      1.04618         1.43207       -0.870308    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53799736     iterations=    17 aa     0.817506         2.04952        0.481174    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66443294     iterations=    11 aa    -0.545046        -1.10822        -2.13061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53799736     iterations=    13 aa     0.335479        -1.13298         1.97490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86868637     iterations=    14 aa    -0.882633E-02    0.837333E-01     1.33324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71460920     iterations=     7 aa     0.157628       -0.907903        -2.75575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53799736     iterations=    14 aa     0.213548        -1.12162         1.79992    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33970104     iterations=     7 aa      1.37214        -2.22787         1.28350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66443294     iterations=    14 aa     0.594403       -0.786762       -0.145314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58358302     iterations=    13 aa      2.32110         1.03585         1.12846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00719706     iterations=     9 aa     0.853604        0.859533       -0.905433    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33970104     iterations=     6 aa     -1.94536        -1.07731       -0.332786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86868637     iterations=    10 aa      3.12384       -0.535310        0.114415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37905423     iterations=    10 aa      2.14798        -1.10297        -1.53868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53799736     iterations=    15 aa     -1.09888        0.136669        -1.62342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66443294     iterations=    14 aa      1.39671         2.15300        -1.32770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97586205     iterations=     5 aa      1.59486       -0.598172         2.38520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71460920     iterations=    12 aa     0.131125        0.877873         2.62392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10108465     iterations=    10 aa    -0.111325         1.69331        0.161089    
guidesymopt> BEST orientation guidesym value     -21.33970104     for aa      1.372139250        -2.227871927         1.283498855     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7554728     RMS=    0.6549355724E-02
guidesymcheck> mean and sd:         0.3314625392        0.3268757096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.3867427544        1.3867427544       -3.3955237237
guidesymcheck> mean and sd:         0.3329166087        0.3205798951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3629146609        2.4428664741       -2.2771742984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20706 E=    -120.757922103712     steps=   67 RMS= 0.63289E-02 Markov E=    -120.755472820048     t=     1266.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20707 E=    -120.455414394045     steps=  110 RMS= 0.71210E-02 Markov E=    -120.757922103712     t=     1266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20708 E=    -120.754091780536     steps=   61 RMS= 0.76721E-02 Markov E=    -120.757922103712     t=     1266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20709 E=    -120.236238330332     steps=  110 RMS= 0.64231E-02 Markov E=    -120.754091780536     t=     1266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20710 E=    -120.088166732006     steps=  112 RMS= 0.78979E-02 Markov E=    -120.754091780536     t=     1266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20711 E=    -120.559692643500     steps=  113 RMS= 0.74605E-02 Markov E=    -120.754091780536     t=     1266.9
guidesymopt> initial guidesym value for identity orientation=    -19.63389909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43625202    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94988714     iterations=     7 aa    -0.328493        -3.02954        0.515268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97875780     iterations=    10 aa      1.00685        -1.28249         1.23262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97875780     iterations=     8 aa     -1.30681         1.28978         1.34107    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58625521     iterations=    15 aa      1.15930        0.207746         1.83757    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.49192389     iterations=    10 aa      1.03751        -2.33128         1.24725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98568192     iterations=    13 aa      1.59186        0.754121E-01    0.837103E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58625521     iterations=    12 aa     -1.52099         1.51088        0.679561E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85521545     iterations=     7 aa     0.241074        -1.58755         1.30682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43625202     iterations=     7 aa     -1.08851        0.963943        -2.70997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43625202     iterations=    16 aa    -0.932117       -0.390694       -0.754086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53022104     iterations=     7 aa    -0.926450       -0.345955         2.35465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61525109     iterations=     9 aa     0.940677        -2.03061       -0.227856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93221649     iterations=    12 aa    -0.422139        -1.94127        0.122120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45658189     iterations=    17 aa    -0.503440E-01   -0.913240         1.10790    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.49192389     iterations=    11 aa     -2.02437       -0.892848       -0.377513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58625521     iterations=    12 aa     0.872375       -0.515313        0.560897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98568192     iterations=    18 aa    -0.508242         1.89906        -1.93839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68682733     iterations=     6 aa      1.46480         1.71994       -0.999300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67505222     iterations=    14 aa     -1.26183        0.584692       -0.523566E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43625202     iterations=    12 aa    -0.378060         2.32661         1.00808    
guidesymopt> BEST orientation guidesym value     -21.49192389     for aa     -2.024372386       -0.8928478614       -0.3775131248     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5596926     RMS=    0.7460505580E-02
guidesymcheck> mean and sd:         0.3110995610        0.3329066059 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3336306523        1.3336306523       -3.5576551005
      57        1.6430066059        1.6430066059       -3.3087244002
guidesymcheck> suggest replacing atom       57 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20712 E=     -120.3930915064 steps=   56 RMS= 0.76378E-02                               t=     1267.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20713 E=     -119.8299382816 steps=   87 RMS= 0.72793E-02                               t=     1267.0
guidesymcheck> mean and sd:         0.3057290028        0.3099614480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.3379897911        1.7744271457       -2.6254351189
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20714 E=    -120.989638744752     steps=  197 RMS= 0.61144E-02 Markov E=    -120.559692643500     t=     1267.2
guidesymopt> initial guidesym value for identity orientation=    -20.05575192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04020591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52845404     iterations=    21 aa    -0.544475         1.10388         2.28083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00584675     iterations=    23 aa     -1.54981        -2.18938        -1.37942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19727082     iterations=    11 aa     -2.44151        0.126344        -2.10839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15839022     iterations=    17 aa    -0.245333       -0.532703        -2.28499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89300101     iterations=    10 aa     0.284296        0.105050        -3.01579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89300101     iterations=     9 aa    -0.284505       -0.440748E-01     2.83915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00584675     iterations=     9 aa     0.201358         1.10551        -1.82010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21204154     iterations=    10 aa     0.634112        -2.70658       -0.988622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02850450     iterations=     9 aa    -0.906036        -1.21130        0.826902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21204154     iterations=     7 aa      2.22695        -1.05618       -0.350254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04020591     iterations=    18 aa      1.87255         1.14754       -0.323086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04020591     iterations=     8 aa      2.07864        0.800514       -0.524806    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.52845404     iterations=    14 aa      1.09180       -0.390548        -2.02294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89300101     iterations=    11 aa      2.78913        -1.12284        0.234386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97910649     iterations=    13 aa      1.03687       -0.277897        0.942952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00584675     iterations=    27 aa      2.30473        0.951392         1.17801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04020591     iterations=    14 aa    -0.954327         2.28957         1.17373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00584675     iterations=    14 aa      2.15242       -0.605338        0.534025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97910649     iterations=    10 aa     0.282702        -1.03610       -0.948221    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.52845404     iterations=    11 aa     -1.09336         2.98712        -1.49427    
guidesymopt> BEST orientation guidesym value     -21.52845404     for aa    -0.5444752008         1.103883317         2.280829226     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9896387     RMS=    0.6114366381E-02
guidesymcheck> mean and sd:         0.2940968897        0.2580408919 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3186066141        0.3182934186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4809899540        1.7527158115       -3.4762292881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20715 E=    -120.420358720625     steps=  116 RMS= 0.60480E-02 Markov E=    -120.989638744752     t=     1267.3
guidesymopt> initial guidesym value for identity orientation=    -20.20412198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09333379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04074810     iterations=    15 aa     0.252056        -1.09997        -1.03348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28486985     iterations=    16 aa     0.183978        -1.56349        -1.76540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09333379     iterations=    15 aa     -1.06452       -0.200967         2.01840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93818748     iterations=     8 aa     0.585363        0.669264         1.81169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25474939     iterations=    12 aa     -1.16721        -2.67688       -0.217403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28486985     iterations=     8 aa    -0.593385        -1.78086        -2.39548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25612748     iterations=     6 aa      1.92850       -0.813734         1.40874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29397176     iterations=    15 aa      1.43504         1.09282        -1.27603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19624070     iterations=    17 aa     -1.44763       -0.732646        0.958738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24268851     iterations=    13 aa    -0.347791E-01    0.940900E-01     3.01235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28486985     iterations=    10 aa      1.25265       -0.440505        0.778390E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24268851     iterations=    12 aa      2.31206        -2.16290        0.968752E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27499862     iterations=    10 aa     -1.81221       -0.709308        -1.75273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28486985     iterations=    11 aa    -0.562717E-01    -1.65908        -1.99382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24268851     iterations=    11 aa     0.662157E-01   -0.422920E-01    -1.97171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04074810     iterations=    12 aa      1.21514        0.219346         1.68906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33169554     iterations=     8 aa    -0.779480        -1.44656        0.413018    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40066377     iterations=    11 aa    -0.637686        -2.15965        0.599275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04074810     iterations=     9 aa    -0.308712        -1.23575        -1.85470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03390707     iterations=     9 aa    -0.590228E-01   -0.970282         1.12652    
guidesymopt> BEST orientation guidesym value     -21.40066377     for aa    -0.6376859891        -2.159649861        0.5992748795     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4203587     RMS=    0.6047976239E-02
guidesymcheck> mean and sd:         0.3437812380        0.3090279108 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6028755938        1.6028755938       -3.2690538247
guidesymcheck> mean and sd:         0.3487081010        0.2986962369 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20716 E=    -120.007051108592     steps=  104 RMS= 0.71095E-02 Markov E=    -120.420358720625     t=     1267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20717 E=    -119.308022560171     steps=  149 RMS= 0.72807E-02 Markov E=    -120.420358720625     t=     1267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20718 E=    -119.757291559113     steps=  122 RMS= 0.65107E-02 Markov E=    -120.420358720625     t=     1267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20719 E=    -120.729255774505     steps=   89 RMS= 0.58821E-02 Markov E=    -120.420358720625     t=     1267.6
guidesymopt> initial guidesym value for identity orientation=    -20.21543273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15711262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23700156     iterations=     8 aa      1.61948       -0.929697         1.60510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93429960     iterations=    13 aa     -1.29357         2.18759         1.14783    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07475495     iterations=     5 aa     0.379931E-01    0.696105        0.314741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93429960     iterations=     8 aa      2.34991        0.332736       -0.839819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25081186     iterations=     9 aa      1.62823        0.941024        -1.40774    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.66976108     iterations=    10 aa     -2.35012        0.420480       -0.980800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84120409     iterations=     9 aa      1.62815         1.37663       -0.587429E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86638515     iterations=    10 aa     -1.65910         1.25397        0.181302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93429960     iterations=    13 aa      2.47686       -0.704156        -1.19022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21516335     iterations=     9 aa     -2.56537       -0.773465       -0.254201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14977047     iterations=     9 aa      1.62687        0.156951        0.302489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15711262     iterations=    13 aa     0.327657         1.09171        -1.89992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84120409     iterations=     7 aa    -0.216958        -1.04943         1.11869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30345918     iterations=    15 aa     0.436249E-01    0.845537E-01     1.63115    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.66976108     iterations=    13 aa      1.08321       -0.484463        -2.11640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93429960     iterations=    16 aa     0.753258         2.11487        0.311498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15655581     iterations=    13 aa     0.306834        0.123410        -2.59864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86638515     iterations=    11 aa     -2.11511        0.425869        0.715986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86638515     iterations=    15 aa     0.769835       -0.738948        0.549860E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14977047     iterations=     8 aa     -1.46331        0.420042       -0.286227    
guidesymopt> BEST orientation guidesym value     -21.66976108     for aa     -2.350122321        0.4204801653       -0.9807996099     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7292558     RMS=    0.5882051476E-02
guidesymcheck> mean and sd:         0.3155197077        0.3205879943 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.4015915808        1.4015915808       -3.3749740158
      61        1.6492184354        1.6492184354       -2.9461564693
guidesymcheck> suggest replacing atom       61 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20720 E=     -120.0064415961 steps=   65 RMS= 0.70267E-02                               t=     1267.6
guidesymcheck> suggest replacing atom       57 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20721 E=     -120.3899518445 steps=  105 RMS= 0.70362E-02                               t=     1267.7
guidesymcheck> mean and sd:         0.3022151865        0.2774483616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.1714371729        2.5730287537       -3.2606600316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20722 E=    -120.310066947027     steps=  119 RMS= 0.72906E-02 Markov E=    -120.729255774505     t=     1267.7
guidesymopt> initial guidesym value for identity orientation=    -20.11985874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30033904    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30033904     iterations=    17 aa     -2.13874       -0.526124       -0.592844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53670859     iterations=    12 aa      1.69841         1.49442        0.193534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53670859     iterations=     8 aa    -0.893764       -0.150588       -0.696540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77374336     iterations=    23 aa    -0.632344        0.447593        0.179760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32739632     iterations=     8 aa     -1.86441        -2.31402        0.494603    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30033904     iterations=     9 aa     -2.09639       -0.635196       -0.533629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32739632     iterations=    10 aa     -1.34972         2.52995       -0.359781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32739632     iterations=    11 aa     0.324414       -0.143518       -0.224134    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94791370     iterations=     7 aa      1.97733         1.26838       -0.506844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85030734     iterations=    11 aa      2.34386         1.02583         1.20862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65752596     iterations=    13 aa      2.09450         2.02877        -1.47225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64924550     iterations=    20 aa      1.19803        0.437609E-01     1.49905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35796001     iterations=     6 aa     0.194665       -0.319066E-01    -1.96412    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30033904     iterations=     9 aa     -1.33384        -1.68150        0.167994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32739632     iterations=     9 aa    -0.510257         2.89810       -0.467466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17396986     iterations=     9 aa     -1.44303        0.272755       -0.274690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64924550     iterations=    29 aa     -1.60323         1.31070        0.144900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56607068     iterations=    24 aa      1.15727       -0.440683        0.479713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33348192     iterations=    10 aa      1.41138        0.686966        0.258201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29539402     iterations=    16 aa     0.662416         1.23548         1.13511    
guidesymopt> BEST orientation guidesym value     -21.30033904     for aa     -2.096388684       -0.6351958454       -0.5336288247     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3100669     RMS=    0.7290568104E-02
guidesymcheck> mean and sd:         0.3863541358        0.3688345215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.9112551355        1.9112551355       -3.3794102688
guidesymcheck> mean and sd:         0.3752802627        0.3169767385 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20723 E=    -120.552679822637     steps=   98 RMS= 0.61382E-02 Markov E=    -120.310066947027     t=     1267.8
guidesymopt> initial guidesym value for identity orientation=    -20.27068143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34486772    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34486772     iterations=    11 aa    -0.463810E-01    0.958192        -1.23224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47997521     iterations=     9 aa     -2.58028        -1.32555        0.312676    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45297984     iterations=    14 aa      2.17579        0.188490        -1.84695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12182352     iterations=    15 aa     0.179527         2.38561        0.572409    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34486772     iterations=    11 aa      1.76936         2.46010         1.41305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20148219     iterations=     9 aa     0.357362        0.224482        -2.13811    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34486772     iterations=    11 aa    -0.983792        0.745892E-01     1.45161    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34486772     iterations=     7 aa    -0.465535        0.768153       -0.311558    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86257475     iterations=     9 aa      1.16664        0.866327         2.46710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94908288     iterations=    14 aa    -0.362983E-01    -1.32125        -1.66108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12182352     iterations=    17 aa      1.81592         1.46172       -0.239054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86257475     iterations=    21 aa     0.392669        -1.00996       -0.775469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23524275     iterations=    16 aa     -1.30446        -2.78545       -0.388890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47997521     iterations=    14 aa     0.245020       -0.203656       -0.806618    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.51767229     iterations=     7 aa    -0.153654        -2.27117        0.783753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49770111     iterations=     8 aa     0.381878         1.54497       -0.302785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.34486772     iterations=    12 aa      1.99755         2.12588         1.39119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86257475     iterations=    21 aa    -0.269037E-01    -1.17063        -1.47656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34070125     iterations=    11 aa     -1.36332         1.53248        -1.40162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.34486772     iterations=     9 aa     0.610782        0.990908        -2.31436    
guidesymopt> BEST orientation guidesym value     -21.51767229     for aa    -0.1536541781        -2.271168302        0.7837533198     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5526798     RMS=    0.6138198374E-02
guidesymcheck> mean and sd:         0.4004928111        0.3944178744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7658723136        1.7658723136       -3.2579458059
guidesymcheck> mean and sd:         0.3514312048        0.2935846023 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20724 E=    -120.424978242607     steps=   87 RMS= 0.79054E-02 Markov E=    -120.552679822637     t=     1267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20725 E=    -120.442808153946     steps=   74 RMS= 0.58704E-02 Markov E=    -120.552679822637     t=     1268.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20726 E=    -120.248066292759     steps=   69 RMS= 0.68438E-02 Markov E=    -120.552679822637     t=     1268.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20727 E=    -120.216703179304     steps=   99 RMS= 0.78761E-02 Markov E=    -120.552679822637     t=     1268.1
guidesymopt> initial guidesym value for identity orientation=    -20.31743207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15775909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07867358     iterations=    18 aa      1.78350         1.95265        0.824610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63219707     iterations=     8 aa     -1.16865         1.65483       -0.288567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30123534     iterations=     9 aa      1.78502       -0.797989         1.89369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86128670     iterations=     8 aa     0.224957        0.550738        -1.18421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22222393     iterations=     9 aa      1.52871       -0.970474         1.34427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32225367     iterations=    16 aa     -2.46979        -1.94472        0.276294E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15775909     iterations=    12 aa     -2.39494        0.362310        -1.01662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93254559     iterations=     9 aa      1.44706         1.80590         1.03758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29544374     iterations=     8 aa      1.37483         1.17240         1.04527    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15775909     iterations=    14 aa     0.749422        0.573440       -0.315060    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17407099     iterations=    12 aa     -1.65219        -2.09205        -1.19243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15775909     iterations=    11 aa     -2.37829        0.824234        -1.16978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63219707     iterations=    14 aa      1.26932        0.502723         1.93003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32225367     iterations=     9 aa     0.190320E-01   -0.473312E-02     1.55338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68178797     iterations=    15 aa     0.482010E-01     2.40658        0.639167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15775909     iterations=    20 aa     0.983545E-01    -2.34306        0.844969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18860996     iterations=    11 aa     -2.40641        -1.78967       -0.341896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85056519     iterations=    13 aa     -1.01763       -0.190231        -1.10198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15775909     iterations=    18 aa     -1.68947        -1.41808       -0.139738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63219707     iterations=    20 aa      1.21397        0.925772         2.37093    
guidesymopt> BEST orientation guidesym value     -21.17407099     for aa     -1.652191947        -2.092054632        -1.192431976     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2167032     RMS=    0.7876112027E-02
guidesymcheck> mean and sd:         0.4244780934        0.4046873776 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6390441053        1.6390441053       -3.4527945217
      14        1.9644115842        1.9644115842       -3.7098343127
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20728 E=     -119.7261605223 steps=   75 RMS= 0.71938E-02                               t=     1268.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20729 E=     -119.0900719080 steps=  104 RMS= 0.70648E-02                               t=     1268.2
guidesymcheck> mean and sd:         0.4162732677        0.5142566922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.8623089031        5.5013530084       -3.2910312936
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20730 E=    -119.360156104810     steps=   90 RMS= 0.78979E-02 Markov E=    -120.216703179304     t=     1268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20731 E=    -120.770028201899     steps=  120 RMS= 0.77232E-02 Markov E=    -120.216703179304     t=     1268.3
guidesymopt> initial guidesym value for identity orientation=    -20.26782139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28170774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28677456     iterations=    15 aa      2.33110         1.63885        0.703489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10250756     iterations=    16 aa     -1.52719         1.17653        0.891842    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64173256     iterations=    10 aa     -1.94197        0.795483        0.505171    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28949015     iterations=    12 aa     -1.07403       -0.375476         2.32076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85555196     iterations=     7 aa    -0.432121        -1.29430         2.20470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00413069     iterations=     7 aa     -2.59269        0.380470E-01   -0.703839E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64173256     iterations=    17 aa     0.860568       -0.662048        0.261322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23125680     iterations=    10 aa     -1.92167       -0.319560        -1.92026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78584106     iterations=    12 aa     -3.01029         1.21937         1.55220    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28949015     iterations=    14 aa    -0.811514        0.400521        0.873462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17063219     iterations=     9 aa    -0.401178         2.00804        -1.31272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28170774     iterations=    15 aa     -2.01313         2.41972       -0.464781E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13994565     iterations=    12 aa     -1.43603         2.56025        0.377072    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28949015     iterations=    12 aa      2.34762       -0.445836        0.751510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78584106     iterations=     7 aa     0.192986        -1.16902         1.88532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89239552     iterations=     7 aa     -2.00847       -0.986869       -0.399156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78584106     iterations=    23 aa    -0.233952        -1.03968         1.20140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78584106     iterations=     9 aa     -1.10430        0.203149        -1.58249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17063219     iterations=     8 aa    -0.945121        -2.30970         1.93991    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86774785     iterations=     9 aa    -0.116195E-01     1.10534         1.83112    
guidesymopt> BEST orientation guidesym value     -21.28949015     for aa     -1.074033789       -0.3754758702         2.320763213     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7700282     RMS=    0.7723236739E-02
guidesymcheck> mean and sd:         0.3573283632        0.2904571533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3940044018        0.3734491058 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6041216479        2.6820653178       -3.5805508785
      14        1.7446621784        2.5403644936       -3.5400842548
guidesymcheck> suggest replacing atom       14 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20732 E=     -119.1805293120 steps=  133 RMS= 0.73315E-02                               t=     1268.4
guidesymcheck> suggest replacing atom       57 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20733 E=     -120.7697784461 steps=   30 RMS= 0.75981E-02                               t=     1268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20734 E=    -120.430341494314     steps=  147 RMS= 0.60305E-02 Markov E=    -120.770028201899     t=     1268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20735 E=    -120.769946432758     steps=   65 RMS= 0.62740E-02 Markov E=    -120.770028201899     t=     1268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20736 E=    -119.954684236176     steps=   91 RMS= 0.63608E-02 Markov E=    -120.769946432758     t=     1268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20737 E=    -119.724422147171     steps=   81 RMS= 0.50025E-02 Markov E=    -120.769946432758     t=     1268.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20738 E=    -120.244007970438     steps=   57 RMS= 0.60360E-02 Markov E=    -120.769946432758     t=     1268.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20739 E=    -118.227779320258     steps=  101 RMS= 0.62019E-02 Markov E=    -120.769946432758     t=     1268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20740 E=    -120.709209340629     steps=   91 RMS= 0.50804E-02 Markov E=    -120.769946432758     t=     1268.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20741 E=    -120.140814257698     steps=   65 RMS= 0.73866E-02 Markov E=    -120.769946432758     t=     1268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20742 E=    -120.769983764775     steps=   64 RMS= 0.56476E-02 Markov E=    -120.769946432758     t=     1268.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20743 E=    -119.148277855787     steps=  130 RMS= 0.75195E-02 Markov E=    -120.769983764775     t=     1269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20744 E=    -120.769196340858     steps=   59 RMS= 0.79469E-02 Markov E=    -120.769983764775     t=     1269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20745 E=    -120.545365442681     steps=   98 RMS= 0.59322E-02 Markov E=    -120.769196340858     t=     1269.1
guidesymopt> initial guidesym value for identity orientation=    -20.29618368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74095063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88632589     iterations=    11 aa      2.17427        0.297657       -0.682578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74095063     iterations=    18 aa      1.04996         2.19118        -1.38424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74095063     iterations=    15 aa      1.24544        0.309399         1.82032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25397528     iterations=    10 aa    -0.183202       -0.218483        -3.06571    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04505768     iterations=    11 aa     0.906402        0.348820       -0.781971    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25715805     iterations=    17 aa      2.44654         1.09736         1.23932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54086321     iterations=     8 aa      2.98245       -0.793050         1.14978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74095063     iterations=    10 aa      1.23122        0.764299         2.33619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09268019     iterations=     8 aa     -1.88612         1.17329        -1.98348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04505768     iterations=    11 aa     -2.34894        0.520741E-01   -0.871556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74095063     iterations=    15 aa    -0.126979         2.17562       -0.874900    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25715805     iterations=    18 aa     0.409204        0.972534        -1.92164    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25715805     iterations=    13 aa     0.848700        0.890010        -2.56021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04505768     iterations=     9 aa      1.30861        -2.25146         1.28342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93076051     iterations=    17 aa     -1.83457         1.90843        -1.35739    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25715805     iterations=    13 aa    -0.570145        0.677142        0.107448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33202638     iterations=     8 aa      1.83657       -0.718870         1.94991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33202638     iterations=    18 aa      1.10828        -1.29070         1.27655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04505768     iterations=    18 aa      1.07172       -0.136047        -1.67986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93076051     iterations=    13 aa     0.420282        -2.46118         1.19080    
guidesymopt> BEST orientation guidesym value     -21.25715805     for aa     0.8486995657        0.8900100342        -2.560209280     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5453654     RMS=    0.5932151442E-02
guidesymcheck> mean and sd:         0.3801913702        0.2987757976 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4284612925        0.4181771394 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.7840046446        2.4632927775       -3.6436701724
      13        1.9864535772        3.0715629579       -3.2171901900
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20746 E=     -119.0001161992 steps=   58 RMS= 0.60997E-02                               t=     1269.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20747 E=     -119.2683810422 steps=   43 RMS= 0.75482E-02                               t=     1269.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20748 E=    -119.462524498524     steps=   86 RMS= 0.59878E-02 Markov E=    -120.545365442681     t=     1269.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20749 E=    -120.196879606476     steps=   87 RMS= 0.79446E-02 Markov E=    -120.545365442681     t=     1269.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20750 E=    -119.634542041079     steps=  125 RMS= 0.58734E-02 Markov E=    -120.545365442681     t=     1269.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20751 E=    -119.374453135782     steps=  172 RMS= 0.70790E-02 Markov E=    -120.545365442681     t=     1269.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20752 E=    -120.770320042061     steps=   70 RMS= 0.66606E-02 Markov E=    -120.545365442681     t=     1269.5
guidesymopt> initial guidesym value for identity orientation=    -20.25741023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27874473    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73972187     iterations=    11 aa    -0.102991        -1.09196         1.51611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09539185     iterations=    11 aa      1.69332       -0.753803        -2.02406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63266061     iterations=    10 aa    -0.610924E-01     2.18501       -0.887758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63266061     iterations=     9 aa     -1.68806         1.18975        0.234145    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29071705     iterations=    16 aa      2.12611       -0.924707        0.543578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73972187     iterations=    17 aa     -1.08204        0.336495        -1.71703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13524735     iterations=     9 aa      2.02031         1.63454        0.713032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87375473     iterations=    12 aa    -0.567231         1.04956         2.25156    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29071705     iterations=     7 aa     -1.22417        -2.24530        -1.09856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27874473     iterations=    16 aa     0.392495E-01   -0.164831E-01    -2.06728    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29071705     iterations=     7 aa    -0.968154        0.131814         1.47434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63266061     iterations=    10 aa     -1.58074         1.32034        0.132970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98143785     iterations=     7 aa     0.444339       -0.467300        -1.66169    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29071705     iterations=    13 aa    -0.743304        0.504978        0.620712    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29071705     iterations=    17 aa      1.49668        -1.69347        0.878122E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45131611     iterations=     6 aa    -0.555936       -0.692244       -0.445104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81651735     iterations=    17 aa      1.01586       -0.254308        -1.51028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87375473     iterations=    13 aa    -0.570836        -2.19364        0.531759    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24535257     iterations=     8 aa     -1.65550        -2.55814       -0.815039    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29071705     iterations=    15 aa     0.738833E-01    0.956250        -1.33595    
guidesymopt> BEST orientation guidesym value     -21.29071705     for aa     -1.224166722        -2.245295787        -1.098562460     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7703200     RMS=    0.6660633799E-02
guidesymcheck> mean and sd:         0.3953206716        0.3709781974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7502756148        1.7502756148       -3.5382673833
guidesymcheck> mean and sd:         0.3637693908        0.2986519782 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20753 E=    -119.799626419796     steps=  136 RMS= 0.79707E-02 Markov E=    -120.770320042061     t=     1269.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20754 E=    -120.557992179682     steps=   62 RMS= 0.74412E-02 Markov E=    -120.770320042061     t=     1269.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20755 E=    -119.407598837319     steps=  138 RMS= 0.78108E-02 Markov E=    -120.770320042061     t=     1269.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20756 E=    -119.533150708607     steps=  129 RMS= 0.73605E-02 Markov E=    -120.770320042061     t=     1269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20757 E=    -119.309014630627     steps=  102 RMS= 0.63629E-02 Markov E=    -120.770320042061     t=     1269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20758 E=    -120.769892774175     steps=   58 RMS= 0.78586E-02 Markov E=    -120.770320042061     t=     1269.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20759 E=    -120.204512005339     steps=  160 RMS= 0.63464E-02 Markov E=    -120.769892774175     t=     1270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20760 E=    -120.769630397207     steps=   59 RMS= 0.73470E-02 Markov E=    -120.769892774175     t=     1270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20761 E=    -119.768490599446     steps=   70 RMS= 0.62765E-02 Markov E=    -120.769630397207     t=     1270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20762 E=    -119.891419432021     steps=   95 RMS= 0.77379E-02 Markov E=    -120.769630397207     t=     1270.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20763 E=    -119.395434006720     steps=  117 RMS= 0.76445E-02 Markov E=    -120.769630397207     t=     1270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20764 E=    -119.003292072117     steps=  111 RMS= 0.71967E-02 Markov E=    -120.769630397207     t=     1270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20765 E=    -120.642675183510     steps=   53 RMS= 0.74329E-02 Markov E=    -120.769630397207     t=     1270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20766 E=    -120.182131231342     steps=  121 RMS= 0.62102E-02 Markov E=    -120.769630397207     t=     1270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20767 E=    -119.917241284853     steps=  117 RMS= 0.78672E-02 Markov E=    -120.769630397207     t=     1270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20768 E=    -120.042965316832     steps=   69 RMS= 0.63342E-02 Markov E=    -120.769630397207     t=     1270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20769 E=    -120.770304360279     steps=   63 RMS= 0.59837E-02 Markov E=    -120.769630397207     t=     1270.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20770 E=    -119.556442050781     steps=   82 RMS= 0.64743E-02 Markov E=    -120.770304360279     t=     1270.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20771 E=    -119.947311036411     steps=  133 RMS= 0.61995E-02 Markov E=    -120.770304360279     t=     1270.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20772 E=    -119.973972079500     steps=   84 RMS= 0.60782E-02 Markov E=    -120.770304360279     t=     1270.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20773 E=    -120.642597991593     steps=   60 RMS= 0.66020E-02 Markov E=    -120.770304360279     t=     1270.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20774 E=    -119.347228372371     steps=   89 RMS= 0.76854E-02 Markov E=    -120.770304360279     t=     1270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20775 E=    -120.770145396100     steps=   66 RMS= 0.59245E-02 Markov E=    -120.770304360279     t=     1270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20776 E=    -118.617688882273     steps=  111 RMS= 0.66328E-02 Markov E=    -120.770145396100     t=     1270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20777 E=    -120.769524480591     steps=   61 RMS= 0.78287E-02 Markov E=    -120.770145396100     t=     1270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20778 E=    -120.135180043182     steps=   76 RMS= 0.79781E-02 Markov E=    -120.769524480591     t=     1270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20779 E=    -120.680947310424     steps=   59 RMS= 0.73558E-02 Markov E=    -120.769524480591     t=     1271.0
guidesymopt> initial guidesym value for identity orientation=    -19.80172543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93776421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10138048     iterations=    15 aa    -0.223456         1.34618         1.98622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08839131     iterations=     7 aa      1.08300       -0.695150         2.65042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11192342     iterations=     8 aa    -0.881747       -0.239026       -0.338929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04700638     iterations=    10 aa     0.791172         1.44796       -0.565224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51615171     iterations=    10 aa     -1.24901         2.73712       -0.434044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01268956     iterations=    15 aa     -2.12880        0.682702        0.731432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10138048     iterations=    17 aa      1.18752       -0.591415E-01    -1.15406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72487464     iterations=     8 aa     -2.15917       -0.860686        0.894324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11192342     iterations=     7 aa    -0.588610       -0.729995        0.826764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77310734     iterations=     8 aa    -0.480443        0.596230        -1.34903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80265356     iterations=    15 aa      1.58709         2.70422        0.108270E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79915139     iterations=    13 aa     -2.51543         2.26900       -0.208420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01180697     iterations=    11 aa    -0.254092        -1.23712        -1.69341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08839131     iterations=     7 aa     -1.32098         2.10185         1.02313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58112576     iterations=    14 aa      1.71185       -0.285443       -0.910878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10138048     iterations=    12 aa     -1.77958         1.77083        -1.53646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35583830     iterations=    18 aa      1.06990       -0.390815        -2.18084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57142066     iterations=    10 aa     -2.47793         1.98184        0.593434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80265356     iterations=     6 aa     -1.90411         2.50391        0.128896E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77886731     iterations=     9 aa      1.73870         2.25871       -0.692208    
guidesymopt> BEST orientation guidesym value     -20.93776421     for aa    -0.6007759561        0.6725877160        0.1782282900     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6809473     RMS=    0.7355845356E-02
guidesymcheck> mean and sd:         0.3712716873        0.3026422993 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4059668038        0.3777223537 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8943623604        2.6883561354       -3.3948948143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20780 E=    -119.296581632446     steps=   93 RMS= 0.57492E-02 Markov E=    -120.680947310424     t=     1271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20781 E=    -118.681875945193     steps=   87 RMS= 0.78909E-02 Markov E=    -120.680947310424     t=     1271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20782 E=    -119.329311948920     steps=   75 RMS= 0.67377E-02 Markov E=    -120.680947310424     t=     1271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20783 E=    -120.681625809682     steps=   60 RMS= 0.45197E-02 Markov E=    -120.680947310424     t=     1271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20784 E=    -120.160168225498     steps=  139 RMS= 0.61341E-02 Markov E=    -120.681625809682     t=     1271.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20785 E=    -118.648769213665     steps=  121 RMS= 0.62485E-02 Markov E=    -120.681625809682     t=     1271.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20786 E=    -118.618791432010     steps=  168 RMS= 0.75108E-02 Markov E=    -120.681625809682     t=     1271.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20787 E=    -120.513932907096     steps=   57 RMS= 0.71908E-02 Markov E=    -120.681625809682     t=     1271.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20788 E=    -119.219586641194     steps=  113 RMS= 0.71620E-02 Markov E=    -120.681625809682     t=     1271.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20789 E=    -120.351893461269     steps=  126 RMS= 0.60308E-02 Markov E=    -120.681625809682     t=     1271.6
guidesymopt> initial guidesym value for identity orientation=    -19.65428143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02607810    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53975653     iterations=    16 aa     -1.24521       -0.307771         2.03555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71686149     iterations=     6 aa     0.542314         1.87590       -0.700096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37664786     iterations=    14 aa      2.12374       -0.728550        0.987879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20402638     iterations=    21 aa    -0.906602       -0.471858        -2.99906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32558116     iterations=    18 aa    -0.534951         2.33606         1.04127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37664786     iterations=    24 aa      2.18222       -0.619142         1.04457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62939613     iterations=     6 aa     -1.70090       -0.314951       -0.270020    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53975653     iterations=    13 aa     0.234546         1.14951        -1.56497    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53975653     iterations=    11 aa     0.256775         1.15095        -1.59692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02607810     iterations=    13 aa    -0.100087       -0.842933        0.473776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74470220     iterations=    11 aa     0.508406       -0.234021         2.57261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.51517480     iterations=    10 aa     0.538129        -1.97356        0.693974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81185320     iterations=    10 aa     -1.46258        0.967272       -0.260825    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53975653     iterations=    19 aa     0.134687        -2.18194       -0.716160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80046034     iterations=    14 aa    -0.829130E-01   -0.212026         3.07319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32558116     iterations=    23 aa    -0.806393       -0.547895       -0.413983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37664786     iterations=    12 aa     0.189932E-01    -2.11142       -0.470688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81185320     iterations=    10 aa      1.05397       -0.946707       -0.541138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32558116     iterations=    17 aa     -1.11661        0.196628        -1.81181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30189873     iterations=    13 aa     0.786950        0.487993       -0.415388    
guidesymopt> BEST orientation guidesym value     -20.53975653     for aa     0.2345456542         1.149506653        -1.564970616     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3518935     RMS=    0.6030770106E-02
guidesymcheck> mean and sd:         0.4751142438        0.4813533488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        3.1134574748        3.1134574748       -3.4662556760
guidesymcheck> mean and sd:         0.4547656663        0.3729104777 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8406665087        4.9541239834       -3.4662556760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20790 E=    -120.559028142984     steps=  144 RMS= 0.61953E-02 Markov E=    -120.351893461269     t=     1271.7
guidesymopt> initial guidesym value for identity orientation=    -19.58645600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44728797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42195449     iterations=    13 aa    -0.653343         2.36072         1.07702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42195449     iterations=    14 aa      1.93656         1.07968       -0.327842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76715838     iterations=    12 aa     -1.22185        -2.13700         1.59991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95411477     iterations=    11 aa     0.430486E-01    -1.78838         1.06784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10085607     iterations=    15 aa     -2.34480        0.154880         2.35406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05506390     iterations=    10 aa     -2.16220        0.647824       -0.711621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87671576     iterations=     8 aa     0.401496       -0.864422         1.36232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56959556     iterations=    11 aa     -1.65349        0.885534       -0.580350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39304744     iterations=     8 aa      2.30317       -0.941978       -0.869548    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98913564     iterations=     9 aa     -2.19337        0.232273         1.97484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29405859     iterations=    17 aa     -1.84924        -1.26509       -0.151924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77928998     iterations=    11 aa     -1.52557        -1.35770         1.60422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13621858     iterations=    15 aa    -0.880215         1.92920       -0.334317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02701954     iterations=    10 aa      1.59290        -1.94784       -0.546626    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44728797     iterations=     9 aa    -0.756683        0.543561        0.716861    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44728797     iterations=    11 aa     -1.16827       -0.529686         2.59753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85577598     iterations=    13 aa    -0.741716         1.96201         2.37515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68963553     iterations=    17 aa    -0.623513        -1.68219         1.95087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42195449     iterations=    11 aa     0.181105         2.29927        0.748972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10085607     iterations=    11 aa     0.641041E-02     1.56844        0.302278    
guidesymopt> BEST orientation guidesym value     -20.44728797     for aa     -1.168272664       -0.5296856562         2.597529874     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5590281     RMS=    0.6195267238E-02
guidesymcheck> mean and sd:         0.4693468649        0.3650162131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9699875333        1.9699875333       -3.5575139078
guidesymcheck> mean and sd:         0.4948235614        0.3757833888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6617526449        1.9080711772       -3.3238829815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20791 E=    -119.238473654995     steps=  118 RMS= 0.54656E-02 Markov E=    -120.559028142984     t=     1271.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20792 E=    -120.703512566091     steps=   95 RMS= 0.78780E-02 Markov E=    -120.559028142984     t=     1271.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.63082542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43905910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06245086     iterations=    12 aa    -0.887339       -0.457139        -2.87095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06626804     iterations=    11 aa      1.64308        -1.08021        0.104721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85071702     iterations=    11 aa      1.03313        -1.70112         1.73395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73631388     iterations=    11 aa     0.512756         2.17734         1.72512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81211253     iterations=    11 aa      1.26206        -1.31082        -1.85578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57844298     iterations=    12 aa     0.673688         1.14720         1.98111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15387635     iterations=    19 aa     -2.36807       -0.825035         1.30297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61623821     iterations=     7 aa     0.357989        -2.54943        0.266751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78001870     iterations=     8 aa     0.377035        0.298034        0.464660    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50901675     iterations=    24 aa      1.34737        -1.77727        0.224932E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61593649     iterations=    11 aa     0.424316E-01    0.346419         2.43572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94140455     iterations=    12 aa     -1.04797        -2.06900         1.97879    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78001870     iterations=    14 aa    -0.506847E-01    0.613905         2.38451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06245086     iterations=    15 aa     -2.77138       -0.793389        0.990603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77108772     iterations=     8 aa    -0.232764       -0.364678       -0.531833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80266280     iterations=    10 aa     0.392654        -1.68282       -0.557423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92934202     iterations=    15 aa    -0.307599       -0.612705E-01     1.33573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81855384     iterations=    10 aa    -0.597521       -0.686743       -0.762694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33297157     iterations=    13 aa      2.25978       -0.251943       -0.866719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94140455     iterations=    10 aa    -0.399917        -1.83678        -2.16095    
guidesymopt> BEST orientation guidesym value     -20.50901675     for aa      1.347371322        -1.777268686        0.2249321638E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7035126     RMS=    0.7877966778E-02
guidesymcheck> mean and sd:         0.4903130142        0.4196219006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8585396821        1.8585396821       -3.2435473249
guidesymcheck> mean and sd:         0.4660590563        0.3951046953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7253223555        1.8657291932       -3.1490455614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20793 E=    -119.672482571592     steps=  110 RMS= 0.68038E-02 Markov E=    -120.703512566091     t=     1272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20794 E=    -120.464932747266     steps=   77 RMS= 0.57094E-02 Markov E=    -120.703512566091     t=     1272.0
guidesymopt> initial guidesym value for identity orientation=    -19.49068002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24367529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82286672     iterations=    14 aa    -0.134163E-01    0.286946        -2.29293    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69234867     iterations=    20 aa    -0.961065        0.237319         1.30564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11702061     iterations=    10 aa     -2.39836        0.455332       -0.993978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56302235     iterations=     9 aa    -0.481968         1.70742        -2.21647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11702061     iterations=     9 aa     0.139387        0.969844         1.19444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21499299     iterations=     6 aa     0.512556        -1.26698         2.21031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24367529     iterations=    15 aa     0.448728E-01     2.03595        0.807496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76806673     iterations=    21 aa    -0.456203         1.37179       -0.468956    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69234867     iterations=     8 aa    -0.996989        0.160689         1.45580    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69234867     iterations=    26 aa    -0.466160        0.787933       -0.164301    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69234867     iterations=    13 aa      2.08259       -0.948004        0.560290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58751813     iterations=    10 aa     0.582697        0.196303        -1.41917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02014592     iterations=    16 aa     0.741542       -0.864012       -0.130440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59283044     iterations=     8 aa     -1.45318        0.875621       -0.718243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.46934882     iterations=     7 aa     -2.05592        -1.86961        0.701181    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69234867     iterations=    11 aa    -0.423476        0.813714       -0.265346    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69234867     iterations=     9 aa      1.66860        -1.49128        0.238980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60697301     iterations=    10 aa     -2.22466         1.89709        0.297677    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69234867     iterations=    12 aa      1.78131        -1.36862        0.319217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02014592     iterations=    11 aa      1.22314       -0.103350         1.24265    
guidesymopt> BEST orientation guidesym value     -20.69234867     for aa    -0.4661603916        0.7879326143       -0.1643010767     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4649327     RMS=    0.5709360921E-02
guidesymcheck> mean and sd:         0.4808091723        0.4771660860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0416582829        2.0416582829       -3.0663065263
guidesymcheck> mean and sd:         0.4923541483        0.5071029876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.7506460747        3.9449934602       -3.8196842434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20795 E=    -120.592978271155     steps=   69 RMS= 0.79920E-02 Markov E=    -120.464932747266     t=     1272.1
guidesymopt> initial guidesym value for identity orientation=    -19.56116355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41744422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11659661     iterations=     9 aa     0.196357       -0.653397       -0.155219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32438064     iterations=    13 aa     0.648216E-01    -1.21282         1.42965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78165324     iterations=     8 aa     -2.30703        -1.17214        -1.95982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84759174     iterations=     6 aa    -0.854658       -0.775081         1.35550    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68416010     iterations=    11 aa    -0.758448E-01    0.952568        -1.05137    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68416010     iterations=    12 aa    -0.697332        0.592502        0.409495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89720277     iterations=    17 aa      2.17406        -1.31193       -0.364799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39161759     iterations=    14 aa      1.75264         1.38415        0.672619E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79698423     iterations=     7 aa    -0.685097E-01    0.601576         2.38597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41744422     iterations=    15 aa    -0.666196       -0.600860        0.599926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39161759     iterations=     6 aa      2.31603       -0.575522E-02   -0.647732    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00943702     iterations=     8 aa     -1.29757         1.26530         1.54338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20753366     iterations=    19 aa     0.797861        -2.38025         1.11865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20753366     iterations=    12 aa     -2.31876         1.11896        -1.20303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61371843     iterations=    14 aa      1.54077        -1.20695        -1.59813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11659661     iterations=    19 aa     -2.70289        0.224645        0.863659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39161759     iterations=     8 aa      2.21199        0.492069       -0.418883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06140799     iterations=    10 aa      1.01087       -0.299280         1.14531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73889853     iterations=     8 aa    -0.844356       -0.453498        -1.37908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20753366     iterations=     9 aa     -2.18917       -0.625668       -0.541683    
guidesymopt> BEST orientation guidesym value     -20.68416010     for aa    -0.7584476597E-01    0.9525684732        -1.051369383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5929783     RMS=    0.7992013137E-02
guidesymcheck> mean and sd:         0.4750029806        0.4718107401 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.9564679394        1.9564679394       -3.1806681547
      20        2.0545271227        2.0545271227       -3.0026911367
guidesymcheck> suggest replacing atom       20 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20796 E=     -120.5762411809 steps=   94 RMS= 0.43849E-02                               t=     1272.2
guidesymcheck> suggest replacing atom       61 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20797 E=     -119.4134652373 steps=   37 RMS= 0.78298E-02                               t=     1272.2
guidesymcheck> mean and sd:         0.4606271210        0.4270383673 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20798 E=    -119.593370208853     steps=  116 RMS= 0.57720E-02 Markov E=    -120.592978271155     t=     1272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20799 E=    -120.360054579393     steps=  127 RMS= 0.78730E-02 Markov E=    -120.592978271155     t=     1272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20800 E=    -119.302053797155     steps=  131 RMS= 0.66717E-02 Markov E=    -120.592978271155     t=     1272.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20801 E=    -119.745154626350     steps=   85 RMS= 0.70906E-02 Markov E=    -120.592978271155     t=     1272.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20802 E=    -120.421984850128     steps=   98 RMS= 0.68073E-02 Markov E=    -120.592978271155     t=     1272.5
guidesymopt> initial guidesym value for identity orientation=    -19.76972913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45884599    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86725997     iterations=    11 aa      1.12336        -1.93981       -0.171644    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97669298     iterations=    13 aa      1.22545         1.26438        -2.15176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16089743     iterations=    15 aa      1.53359         2.22005       -0.710313    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86725997     iterations=     8 aa      2.36808         1.26130         1.28085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45884599     iterations=    11 aa     -1.09950       -0.446913E-01    -1.38335    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43919034     iterations=    11 aa      1.10011        -1.38021         1.26724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01656063     iterations=     9 aa     0.985253E-01    0.979839E-01     1.60681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28446624     iterations=    13 aa    -0.438473        -1.06796        -1.95271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28446624     iterations=    13 aa     -1.22651         1.80789       -0.100250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94065561     iterations=     7 aa      1.42015         1.39463        -2.09130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91915278     iterations=     8 aa     -1.49482        -1.14928         1.57328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85777127     iterations=     7 aa     0.682202E-01    -2.01221        0.595187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52364663     iterations=     7 aa     0.928963        -2.31782         1.19863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26869009     iterations=    13 aa     0.344315        -2.43014         1.53854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30599515     iterations=    12 aa     -2.16837        0.574898       -0.895908    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86725997     iterations=     8 aa     -1.09478       -0.594464         2.51687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01656063     iterations=    15 aa    -0.280924         3.10905       -0.193290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52364663     iterations=    11 aa     0.655756        0.707296        0.590939E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30599515     iterations=    17 aa      1.05488        0.133045       -0.705122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83555424     iterations=    10 aa    -0.831805         1.68635        -1.59766    
guidesymopt> BEST orientation guidesym value     -20.86725997     for aa      1.123363097        -1.939807286       -0.1716442791     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4219849     RMS=    0.6807332709E-02
guidesymcheck> mean and sd:         0.4355520195        0.3997724462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.2722739149        2.2722739149       -3.2954711525
guidesymcheck> mean and sd:         0.4007904583        0.3261032043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7871316215        2.3948631015       -3.5603541106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20803 E=    -120.084840908046     steps=   95 RMS= 0.79078E-02 Markov E=    -120.421984850128     t=     1272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20804 E=    -119.685252032435     steps=  114 RMS= 0.76221E-02 Markov E=    -120.421984850128     t=     1272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20805 E=    -119.746511494479     steps=   79 RMS= 0.54105E-02 Markov E=    -120.421984850128     t=     1272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20806 E=    -120.422339363547     steps=   61 RMS= 0.77330E-02 Markov E=    -120.421984850128     t=     1272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20807 E=    -120.496918688280     steps=   86 RMS= 0.74433E-02 Markov E=    -120.422339363547     t=     1272.8
guidesymopt> initial guidesym value for identity orientation=    -19.66546919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30064578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76425036     iterations=    19 aa     0.557895        -3.12179        0.164735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15785726     iterations=    12 aa    -0.565992       -0.669707        0.812011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70201291     iterations=    11 aa     -1.28056         1.00700       -0.377858    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73340557     iterations=     8 aa      1.98405        -1.08332        0.441651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30217117     iterations=    11 aa     -1.58848         1.04135         1.78992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32198229     iterations=    11 aa     0.318153         2.37599        0.788209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93076252     iterations=    13 aa    -0.370521        -2.53331        -2.10931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27678947     iterations=     9 aa      1.87287        0.855144       -0.752405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30217117     iterations=    10 aa     0.140081        -1.59673        0.451792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97712079     iterations=     7 aa    -0.608871         2.62028        0.355454    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73340557     iterations=    20 aa      1.18014        -1.88745       -0.116223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70201291     iterations=     6 aa    -0.510566         1.71209        -1.29386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32956769     iterations=    11 aa     0.853234        0.497331       -0.485187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99575844     iterations=    13 aa     0.633089E-01     1.41475         1.98181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93076252     iterations=    15 aa    -0.329774        -1.82765         2.20037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32956769     iterations=    15 aa      1.12365       -0.632646        -2.34117    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99575844     iterations=    15 aa     0.707137        0.984513         1.00097    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73340557     iterations=    13 aa      1.36474        -1.75545       -0.417203E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32956769     iterations=    15 aa      1.12833       -0.313108        -1.92501    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73340557     iterations=     8 aa    -0.955364        0.237363         1.22535    
guidesymopt> BEST orientation guidesym value     -20.73340557     for aa    -0.9553635192        0.2373632097         1.225348228     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4969187     RMS=    0.7443269612E-02
guidesymcheck> mean and sd:         0.4142887688        0.3322087288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6082739820        1.6082739820       -3.5453714030
guidesymcheck> mean and sd:         0.4264347999        0.3768953224 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.0209322184        2.8129820600       -3.2224695867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20808 E=    -119.708340370691     steps=  142 RMS= 0.60897E-02 Markov E=    -120.496918688280     t=     1272.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20809 E=    -120.500346172999     steps=  118 RMS= 0.72054E-02 Markov E=    -120.496918688280     t=     1273.0
guidesymopt> initial guidesym value for identity orientation=    -19.89782200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05774755    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98896502     iterations=    11 aa     0.965460        0.816970        -2.73526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30275530     iterations=    12 aa     0.641378         1.02667        0.777218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19450787     iterations=     6 aa     0.859454        -1.88654        -1.50741    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98896502     iterations=    12 aa    -0.195435        0.865895       -0.766736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30275530     iterations=    12 aa     -1.89463         1.32791        -1.42611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09032905     iterations=     9 aa    -0.794086        -1.44834       -0.651586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98745294     iterations=    10 aa     0.729238         1.21496        0.407021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30275530     iterations=     9 aa    -0.734832         1.47561         2.46001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31394122     iterations=    15 aa     0.539612        -1.35628        -2.63594    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98896502     iterations=     9 aa    -0.390369E-01    -2.37025       -0.660143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05774755     iterations=    11 aa     0.153112       -0.511552E-02    0.619250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40623249     iterations=     8 aa      1.33302        0.376460         1.97090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18144188     iterations=     9 aa    -0.560642       -0.518496         1.94594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05774755     iterations=     9 aa     0.916542E-01   -0.132225        -1.23963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87635404     iterations=    13 aa     0.582750         1.54408         1.48254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98745294     iterations=     6 aa    -0.800292        -1.56642        0.459618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40623249     iterations=    19 aa     0.644616         2.15847        -1.20921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31394122     iterations=     8 aa     -2.15387        0.305795E-02   -0.359114    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98896502     iterations=    12 aa      2.51285        0.297868         1.01645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86440153     iterations=     7 aa     0.237209       -0.520206       -0.242947    
guidesymopt> BEST orientation guidesym value     -20.98896502     for aa    -0.3903691134E-01    -2.370248545       -0.6601431977     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5003462     RMS=    0.7205401791E-02
guidesymcheck> mean and sd:         0.3997423354        0.3181071486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3860175859        0.3159944951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.3855186774        1.6687995321       -3.0323069290
      62        1.4283653845        2.1833815015       -3.3401837097
guidesymcheck> suggest replacing atom       62 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20810 E=     -120.1824126651 steps=   81 RMS= 0.71895E-02                               t=     1273.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20811 E=     -119.7592413850 steps=   85 RMS= 0.74961E-02                               t=     1273.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20812 E=    -120.037248625601     steps=  187 RMS= 0.63975E-02 Markov E=    -120.500346172999     t=     1273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20813 E=    -119.667695438313     steps=   86 RMS= 0.67022E-02 Markov E=    -120.500346172999     t=     1273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20814 E=    -119.653310230169     steps=   69 RMS= 0.65067E-02 Markov E=    -120.500346172999     t=     1273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20815 E=    -120.212086170481     steps=  130 RMS= 0.67702E-02 Markov E=    -120.500346172999     t=     1273.4
guidesymopt> initial guidesym value for identity orientation=    -20.07599144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12178878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12539001     iterations=     7 aa     0.429039        0.885633        -2.01727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12539001     iterations=     8 aa    -0.106617        0.838981       -0.945666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40580716     iterations=     7 aa     -1.48204       -0.175205        0.264227    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12539001     iterations=     9 aa     0.385053        0.889351        -1.93959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54662432     iterations=    11 aa     -2.34067        -1.02250         1.23303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52561053     iterations=    12 aa    -0.864958       -0.188851       -0.617775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49965280     iterations=    14 aa    -0.351672         1.15294         1.56500    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12539001     iterations=     9 aa    -0.352776        0.736417       -0.342374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54662432     iterations=    16 aa     0.867758       -0.425161        0.670483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14494313     iterations=     9 aa     -1.45121        -1.88260        0.329216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12801659     iterations=     7 aa     -2.34937        -1.50607        0.635015E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01513132     iterations=     9 aa      1.39746       -0.546881       -0.945141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12801659     iterations=    19 aa     -2.16115         2.04183       -0.494254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10361327     iterations=     9 aa      1.79914       -0.678125       -0.352770    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12539001     iterations=     8 aa     0.175419E-01    0.869003        -1.22030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30128811     iterations=    12 aa      2.42107        0.426418       -0.786915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97276451     iterations=    17 aa     -2.79354         1.45636        0.768003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41047711     iterations=    15 aa     -2.14141       -0.157567       -0.656471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54662432     iterations=    26 aa    -0.459692        -1.08112        -2.09782    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12539001     iterations=    19 aa     0.353181        0.891267        -1.88224    
guidesymopt> BEST orientation guidesym value     -21.12539001     for aa     0.3531808983        0.8912669560        -1.882239016     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2120862     RMS=    0.6770166795E-02
guidesymcheck> mean and sd:         0.4073699252        0.4146499205 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.2730329276        2.2730329276       -3.4139382386
guidesymcheck> mean and sd:         0.4073424618        0.4193716111 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.8962752445        2.3266927416       -3.4883454752
      14        1.9650119585        2.6704993376       -3.7487996357
guidesymcheck> suggest replacing atom       14 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20816 E=     -118.5826825087 steps=   53 RMS= 0.65877E-02                               t=     1273.4
guidesymcheck> suggest replacing atom        6 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20817 E=     -119.7837950125 steps=   77 RMS= 0.60371E-02                               t=     1273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20818 E=    -119.597331453589     steps=  112 RMS= 0.58382E-02 Markov E=    -120.212086170481     t=     1273.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20819 E=    -120.071586100846     steps=  184 RMS= 0.67165E-02 Markov E=    -120.212086170481     t=     1273.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20820 E=    -119.437737536116     steps=  113 RMS= 0.73434E-02 Markov E=    -120.212086170481     t=     1273.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20821 E=    -119.533491023214     steps=  233 RMS= 0.63008E-02 Markov E=    -120.212086170481     t=     1273.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20822 E=    -119.489936224785     steps=   83 RMS= 0.79388E-02 Markov E=    -120.212086170481     t=     1273.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20823 E=    -119.613437455719     steps=  125 RMS= 0.66872E-02 Markov E=    -120.212086170481     t=     1274.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20824 E=    -119.505394800697     steps=   74 RMS= 0.64855E-02 Markov E=    -120.212086170481     t=     1274.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20825 E=    -120.055303806641     steps=   81 RMS= 0.46612E-02 Markov E=    -120.212086170481     t=     1274.0
guidesymopt> initial guidesym value for identity orientation=    -20.22382015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24378464    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32884742     iterations=    14 aa     0.822598E-01    0.910381        -1.35721    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60947181     iterations=    14 aa     -2.28007        -1.37130         1.31185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24378464     iterations=    14 aa     0.140826       -0.264393E-01    -2.62921    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32884742     iterations=    13 aa     -1.03325       -0.742527         2.84924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51808579     iterations=     7 aa     0.213411       -0.770626       -0.746407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43967068     iterations=    10 aa     -1.86492         1.00739         1.79799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55287197     iterations=     8 aa     0.935440        -1.10308        -2.59727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54739082     iterations=    17 aa      1.31327         1.92342        0.460839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54739082     iterations=    11 aa    -0.912855        0.171490        -1.32467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49937559     iterations=     9 aa    -0.663644        -2.12711        -1.45627    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32884742     iterations=    16 aa    -0.555045        -2.40310       -0.835854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24378464     iterations=     9 aa    -0.504596E-01    0.108968         1.74591    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32884742     iterations=    13 aa     -2.52902        -1.50606        -1.30813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55287197     iterations=    10 aa     -2.22828        0.594195       -0.974856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51808579     iterations=    20 aa     0.664252         2.45920       -0.837939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43967068     iterations=    11 aa      2.18904       -0.768267E-01    -1.89824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32884742     iterations=    15 aa      1.47669        -1.76657        0.632383E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99536844     iterations=    15 aa    -0.212871         2.25522        0.567700E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54739082     iterations=    12 aa    -0.796466       -0.322717       -0.259989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54739082     iterations=    12 aa    -0.806032       -0.301270       -0.311137    
guidesymopt> BEST orientation guidesym value     -21.32884742     for aa      1.476692489        -1.766567586        0.6323831475E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0553038     RMS=    0.4661176259E-02
guidesymcheck> mean and sd:         0.3333752432        0.2869033897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.2564472688        1.2564472688       -3.3188930700
guidesymcheck> mean and sd:         0.3396268337        0.2918042488 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20826 E=    -120.054510396638     steps=   59 RMS= 0.59693E-02 Markov E=    -120.055303806641     t=     1274.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20827 E=    -119.752515418521     steps=   99 RMS= 0.73194E-02 Markov E=    -120.054510396638     t=     1274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20828 E=    -119.708449826088     steps=  117 RMS= 0.78162E-02 Markov E=    -120.054510396638     t=     1274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20829 E=    -119.595012358068     steps=   93 RMS= 0.58196E-02 Markov E=    -120.054510396638     t=     1274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20830 E=    -119.731841965997     steps=  190 RMS= 0.78723E-02 Markov E=    -120.054510396638     t=     1274.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20831 E=    -119.393152857506     steps=  160 RMS= 0.77589E-02 Markov E=    -120.054510396638     t=     1274.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20832 E=    -119.725906742536     steps=   82 RMS= 0.62252E-02 Markov E=    -120.054510396638     t=     1274.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20833 E=    -119.738240987003     steps=  148 RMS= 0.78947E-02 Markov E=    -120.054510396638     t=     1274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20834 E=    -118.941724062375     steps=  131 RMS= 0.77015E-02 Markov E=    -120.054510396638     t=     1274.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20835 E=    -119.789921049472     steps=  137 RMS= 0.55258E-02 Markov E=    -120.054510396638     t=     1274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20836 E=    -119.873281420829     steps=   74 RMS= 0.75122E-02 Markov E=    -120.054510396638     t=     1274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20837 E=    -119.500534986093     steps=  100 RMS= 0.63790E-02 Markov E=    -120.054510396638     t=     1274.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20838 E=    -119.820874424476     steps=   61 RMS= 0.62758E-02 Markov E=    -120.054510396638     t=     1274.9
guidesymopt> initial guidesym value for identity orientation=    -20.30802028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33008959    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78176009     iterations=    11 aa      1.00857        0.628034E-02   -0.766023    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38643490     iterations=    13 aa     0.476861        -2.27922       -0.427048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67509846     iterations=    13 aa     0.327731         2.44705        0.946623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78176009     iterations=    11 aa      1.01501       -0.478350E-01   -0.863289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20617054     iterations=     9 aa     -1.37675         1.34105        0.448113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06186414     iterations=     9 aa    -0.839514       -0.227527        0.922406    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38643490     iterations=    11 aa     -1.03773       -0.219108         2.14174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79618858     iterations=    12 aa    -0.178824        -1.13765         1.27301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97204408     iterations=     7 aa     -2.15634        0.541679E-01    -1.60668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06815533     iterations=    14 aa    -0.850991         2.02545        -1.89406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67509846     iterations=    12 aa      2.32670       -0.217952       -0.599548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92289458     iterations=    12 aa     -1.86565       -0.527790         1.60527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24856745     iterations=    14 aa     -1.07567         1.11845         1.40623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67509846     iterations=    15 aa      2.32704       -0.291372       -0.630175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33008959     iterations=     9 aa    -0.755023        -3.02074        0.532865E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78176009     iterations=    15 aa     0.916513       -0.784493        -2.04400    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38643490     iterations=    11 aa    -0.718752E-01    0.889072        -1.01551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67509846     iterations=    14 aa     -1.77223         2.38218         1.37889    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38643490     iterations=    17 aa      1.82270        -1.41676        0.296401    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38643490     iterations=    12 aa      2.19803       -0.866595        0.580023    
guidesymopt> BEST orientation guidesym value     -21.38643490     for aa    -0.7187517250E-01    0.8890723330        -1.015514103     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8208744     RMS=    0.6275837812E-02
guidesymcheck> mean and sd:         0.3499681869        0.3161262981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.3025661324        1.3025661324       -3.2096913709
guidesymcheck> mean and sd:         0.3511611759        0.3062063229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.3314410927        1.5268235265       -3.2405282518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20839 E=    -118.918718941762     steps=   93 RMS= 0.72207E-02 Markov E=    -119.820874424476     t=     1275.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20840 E=    -119.855842952506     steps=   80 RMS= 0.59667E-02 Markov E=    -119.820874424476     t=     1275.1
guidesymopt> initial guidesym value for identity orientation=    -20.23720358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38094730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38094730     iterations=    16 aa      2.36556         1.57873         1.27204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69491218     iterations=    15 aa      1.01478       -0.363835        -1.32738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59172838     iterations=    14 aa      1.06389         2.12485        0.650713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28715966     iterations=     9 aa     -2.70116         1.58503       -0.228402    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38094730     iterations=    11 aa      1.67047         2.73072         1.31868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22306408     iterations=     5 aa    -0.153089        0.730997E-01    -1.92327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64541571     iterations=    13 aa      1.03135        0.262235       -0.736653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59172838     iterations=    10 aa    -0.442211E-01    -1.03024         1.97453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65964126     iterations=    11 aa     -2.32531        -1.18288         1.27703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01818140     iterations=    10 aa     0.316369         1.78755        0.485182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22306408     iterations=     9 aa     -3.18178        0.646217        0.154803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64541571     iterations=    13 aa     -1.90307       -0.920170       -0.245384    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.38094730     iterations=    12 aa      2.14391         2.07477         1.32040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12866926     iterations=    14 aa      1.27706       -0.906773         1.44408    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38094730     iterations=    19 aa      1.70222        -1.56081        0.213689    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38094730     iterations=    10 aa      1.48001        -1.76235        0.803471E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12866926     iterations=    13 aa     0.302412         1.73105       -0.351405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51320635     iterations=     8 aa     -1.38642       -0.523021        0.762284    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38094730     iterations=     8 aa    -0.904373        0.180398         1.40990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32284251     iterations=    33 aa     -1.80850        0.999892         1.75057    
guidesymopt> BEST orientation guidesym value     -21.38094730     for aa      2.143914631         2.074769663         1.320398094     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8558430     RMS=    0.5966738793E-02
guidesymcheck> mean and sd:         0.3441033675        0.3078398716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4446333736        1.4446333736       -3.2703666508
guidesymcheck> mean and sd:         0.3358667527        0.3041207523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.4332276584        1.9909092037       -3.2107217772
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20841 E=    -119.855746095826     steps=   56 RMS= 0.79523E-02 Markov E=    -119.855842952506     t=     1275.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20842 E=    -120.079019310131     steps=  132 RMS= 0.77869E-02 Markov E=    -119.855746095826     t=     1275.2
guidesymopt> initial guidesym value for identity orientation=    -19.75287760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00380672    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08812135     iterations=     7 aa    -0.175275       -0.861729         1.48779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11022015     iterations=     8 aa     0.211972       -0.320583       -0.495801    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21923493     iterations=    15 aa     -2.22613        0.403860       -0.853416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13216018     iterations=     8 aa     -1.40516         1.28087         1.43217    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36771372     iterations=    13 aa    -0.745263         2.28866         1.37281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28714237     iterations=     8 aa     -2.16846        0.364246       -0.621166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16505070     iterations=    16 aa     -1.59293         1.56646        0.689449E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99615814     iterations=    10 aa      2.01092        0.770787         1.10870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21923493     iterations=    11 aa     0.877290        0.501996       -0.938446E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16505070     iterations=    12 aa    -0.784620       -0.986111        -2.54468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96655059     iterations=    10 aa      1.33922       -0.375341        -1.17026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84822627     iterations=     9 aa     0.518758         2.40435        -1.52725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00380672     iterations=    11 aa     0.608325         2.26856        0.359201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17878844     iterations=    11 aa    -0.793036         1.10929         2.55492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03852239     iterations=    11 aa      1.75325         1.88100         1.83120    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.36771372     iterations=    20 aa      2.04175        0.464443       -0.558772    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.36771372     iterations=    10 aa     0.705826        -1.31338         2.40396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28714237     iterations=     9 aa     0.805045        0.630786        0.536762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95807912     iterations=     9 aa      1.11588       -0.736216        0.938524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95807912     iterations=     9 aa    -0.176873         1.88228       -0.475129    
guidesymopt> BEST orientation guidesym value     -20.36771372     for aa     0.7058258562        -1.313377719         2.403961228     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0790193     RMS=    0.7786890223E-02
guidesymcheck> mean and sd:         0.5107887983        0.3932865435 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8361831303        1.8361831303       -3.6768531209
guidesymcheck> mean and sd:         0.5018524632        0.3902533362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0542402847        3.8904234149       -3.6768531209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20843 E=    -118.858443347354     steps=  101 RMS= 0.62003E-02 Markov E=    -120.079019310131     t=     1275.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20844 E=    -119.508086964721     steps=   92 RMS= 0.78124E-02 Markov E=    -120.079019310131     t=     1275.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20845 E=    -119.819277758454     steps=  154 RMS= 0.61667E-02 Markov E=    -120.079019310131     t=     1275.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20846 E=    -120.400034761947     steps=  117 RMS= 0.76666E-02 Markov E=    -120.079019310131     t=     1275.5
guidesymopt> initial guidesym value for identity orientation=    -19.67178869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32788941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82130991     iterations=    17 aa     0.341786        0.743373E-01    -1.33393    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51717933     iterations=     9 aa     0.104221        0.900228        -1.36467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01181659     iterations=    10 aa     -1.78935         1.42343        0.458499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32788941     iterations=     9 aa     -2.13955        0.390568       -0.644935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07515524     iterations=     9 aa    -0.486781         1.11484       -0.720257    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55317478     iterations=     8 aa     -1.19712        0.339066        -1.62982    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55317478     iterations=    13 aa      1.98171        -1.44604        -1.42286    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55317478     iterations=    22 aa     -1.68068         2.12545         1.64341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20555994     iterations=     8 aa     -1.36511        -1.73432        0.205633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27583522     iterations=    12 aa     0.959272       -0.156876         1.22959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51717933     iterations=    23 aa      1.87333        -1.38853        0.324369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89299812     iterations=    11 aa    -0.415250        -1.27390        -1.36016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07879658     iterations=    15 aa     0.600817E-01     2.13391        -2.25601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27583522     iterations=    10 aa     0.977562       -0.107533         1.32591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32788941     iterations=    17 aa     -2.06178        0.892140       -0.895872    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79944758     iterations=     7 aa      2.28238         1.21754        0.367263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82130991     iterations=    11 aa     -1.19746        -2.55870        0.112334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20555994     iterations=    21 aa      1.02409       -0.767449        -2.45889    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.55317478     iterations=    24 aa     -1.19718        0.349260        -1.64333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20555994     iterations=    18 aa     0.253432        -2.39825         1.00334    
guidesymopt> BEST orientation guidesym value     -20.55317478     for aa      1.981707608        -1.446043055        -1.422864696     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4000348     RMS=    0.7666554754E-02
guidesymcheck> mean and sd:         0.5016628487        0.4624800826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        3.1706241844        3.1706241844       -3.7540656480
guidesymcheck> mean and sd:         0.4937561062        0.3770384753 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7374844713        4.9081086557       -3.7540656480
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20847 E=    -120.133546804172     steps=   80 RMS= 0.71184E-02 Markov E=    -120.400034761947     t=     1275.6
guidesymopt> initial guidesym value for identity orientation=    -19.84413014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53798205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82513418     iterations=    10 aa      3.03817         1.13558        0.248125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09150813     iterations=    11 aa    -0.767216         1.69150        -1.61042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03350434     iterations=     7 aa    -0.700887        -1.60201       -0.475901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48778192     iterations=     8 aa    -0.971910        0.286735        0.908739    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53798205     iterations=    16 aa     -1.57898         2.16715         1.63445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24057305     iterations=    14 aa    -0.777776         2.93183        -1.49202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48778192     iterations=    13 aa      1.45310        -1.60784       -0.614420E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19928583     iterations=    14 aa    -0.807654        0.216829        -1.45022    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03350434     iterations=    19 aa     -1.80001       -0.845253        -1.47126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48778192     iterations=    16 aa     -1.10485       -0.729429         2.44470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03350434     iterations=    12 aa      1.20155        -1.43294         1.13425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13594256     iterations=    12 aa    -0.323953         1.02905         1.93794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12613281     iterations=    13 aa     -1.12413        -1.11580       -0.881138    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53798205     iterations=    20 aa      1.74373         1.07444       -0.981951E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03350434     iterations=    10 aa      1.90192       -0.887503         1.69021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09150813     iterations=    14 aa     -1.55934        0.296415       -0.181803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05448208     iterations=    11 aa     0.281121         2.03389         1.57213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09150813     iterations=    11 aa     0.126531        -2.07965        -2.09347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05448208     iterations=    12 aa    -0.875025        -1.20592         1.05465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86719236     iterations=    10 aa     0.466700       -0.108983        -1.27505    
guidesymopt> BEST orientation guidesym value     -20.53798205     for aa      1.743732970         1.074444600       -0.9819510376E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1335468     RMS=    0.7118378934E-02
guidesymcheck> mean and sd:         0.4412024127        0.3596915675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4307072849        2.4307072849       -3.7002673696
guidesymcheck> mean and sd:         0.4639232554        0.3460344705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7407758172        4.1714831021       -3.7002673696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20848 E=    -119.441120518311     steps=   91 RMS= 0.75954E-02 Markov E=    -120.133546804172     t=     1275.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20849 E=    -120.240858538251     steps=   79 RMS= 0.56052E-02 Markov E=    -120.133546804172     t=     1275.7
guidesymopt> initial guidesym value for identity orientation=    -19.98857777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12553027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88028856     iterations=     9 aa     -1.19780         2.00395        -1.46696    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.12553027     iterations=     5 aa     0.466210E-01   -0.958413E-01     2.90699    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72784057     iterations=    10 aa      2.15479       -0.143465       -0.825567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40174991     iterations=    10 aa     -2.16040       -0.275985       -0.350047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50178480     iterations=    18 aa      2.08951         1.37195         1.43444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14538525     iterations=    14 aa      1.70218         1.36070         1.58623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50178480     iterations=    12 aa    -0.208168         1.12535        -1.17444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40174991     iterations=    16 aa     0.891379        -2.54110         1.43805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50178480     iterations=     9 aa      1.45837        -1.47103       -0.692717E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25493196     iterations=    12 aa    -0.794532       -0.849040        -2.07107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25493196     iterations=    17 aa    -0.500330         2.14692       -0.175136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09959304     iterations=     6 aa     -2.95574       -0.177943E-01    0.531136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50178480     iterations=    24 aa      2.15989         1.11205         1.34783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14538525     iterations=    15 aa     0.761734        -1.75146       -0.880342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50178480     iterations=    26 aa      1.31560        -1.60582       -0.185373    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72784057     iterations=    12 aa      2.04234        0.436142       -0.498831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12553027     iterations=    20 aa      1.85553         2.44963        0.387279E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14538525     iterations=     7 aa      1.90317        0.372949        0.999836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76428949     iterations=     8 aa     0.582619E-02     1.24188       -0.422660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50178480     iterations=    18 aa     -1.20212       -0.233198         1.64832    
guidesymopt> BEST orientation guidesym value     -20.72784057     for aa      2.154792246       -0.1434648900       -0.8255668855     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2408585     RMS=    0.5605161148E-02
guidesymcheck> mean and sd:         0.3976977312        0.3151154156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6455960031        1.6455960031       -3.6643349418
guidesymcheck> mean and sd:         0.4177651206        0.3529794341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9652264735        3.6108224766       -3.6643349418
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20850 E=    -119.664443296643     steps=  150 RMS= 0.61113E-02 Markov E=    -120.240858538251     t=     1275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20851 E=    -119.576222806250     steps=  112 RMS= 0.76980E-02 Markov E=    -120.240858538251     t=     1275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20852 E=    -119.088154153858     steps=   93 RMS= 0.70842E-02 Markov E=    -120.240858538251     t=     1276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20853 E=    -119.644006793242     steps=   63 RMS= 0.52746E-02 Markov E=    -120.240858538251     t=     1276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20854 E=    -119.524338221650     steps=   68 RMS= 0.54575E-02 Markov E=    -120.240858538251     t=     1276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20855 E=    -119.721942848275     steps=  153 RMS= 0.69841E-02 Markov E=    -120.240858538251     t=     1276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20856 E=    -119.921960653357     steps=  224 RMS= 0.79109E-02 Markov E=    -120.240858538251     t=     1276.2
guidesymopt> initial guidesym value for identity orientation=    -19.62579524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93310192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80247782     iterations=    11 aa    -0.311847        -1.12416        -2.66578    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19623060     iterations=     8 aa    -0.410210E-01    -2.48275        0.969469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04732663     iterations=     9 aa     0.942143E-01    0.949597        0.868490    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19623060     iterations=    15 aa    -0.514458        -2.34598        0.795274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00085129     iterations=    10 aa      2.09832        -1.09893        0.414243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85315543     iterations=     9 aa     0.446058        0.387380        0.134229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09294415     iterations=     9 aa     -2.19306        0.234302         1.32616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57170536     iterations=     7 aa     0.562279        -1.90802         1.96604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14680007     iterations=    10 aa     0.248452        -1.28706         1.67911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97885260     iterations=    20 aa    -0.345522E-01     2.92965        0.228141E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.30963115     iterations=    11 aa      1.11047        0.823317         2.63871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07867549     iterations=    13 aa    -0.436210        -2.14520        0.652452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.50452553     iterations=     9 aa    -0.922987        0.187910        -2.63111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64579032     iterations=    14 aa      2.50560        0.396007       -0.394822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19623060     iterations=    11 aa     -2.24521       -0.468641       -0.385150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97885260     iterations=     7 aa    -0.187909         2.92476        0.390853E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96403770     iterations=    10 aa     -1.49474       -0.409877         1.02191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96981551     iterations=    12 aa     -1.60092        0.902244         1.77426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71824129     iterations=     6 aa    -0.899705        0.571852       -0.383484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52651119     iterations=    11 aa      2.17039         1.41667        0.196966    
guidesymopt> BEST orientation guidesym value     -20.30963115     for aa      1.110467827        0.8233170013         2.638710160     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9219607     RMS=    0.7910925055E-02
guidesymcheck> mean and sd:         0.5362488860        0.4195075435 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.1353695244        2.1353695244       -3.2289360030
guidesymcheck> mean and sd:         0.4956233011        0.3570435731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7894472291        2.5333835337       -3.5051412777
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20857 E=    -119.888244340663     steps=  117 RMS= 0.73886E-02 Markov E=    -119.921960653357     t=     1276.3
guidesymopt> initial guidesym value for identity orientation=    -19.88090338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26194692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16846251     iterations=    13 aa      1.78414        0.923425       -0.416632    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26194692     iterations=    10 aa    -0.511442        -1.07063        0.829899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24570155     iterations=    10 aa     0.619253        0.543353        0.186657E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11656129     iterations=    25 aa      1.15071       -0.567262        -2.61579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04997589     iterations=    11 aa     0.144702         2.96829        0.579264E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24570155     iterations=    16 aa     0.680149        0.467555       -0.203752    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.27679571     iterations=    12 aa      1.44405        -1.75799       -0.164745    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36836178     iterations=    11 aa      1.02650       -0.370121        -1.04396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20402346     iterations=    13 aa    -0.456966       -0.950917        0.620018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97492121     iterations=    14 aa     0.172345         1.35211        -2.45253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26194692     iterations=    11 aa     -1.26085        0.463513        -1.75852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27679571     iterations=    12 aa    -0.278522        0.868784       -0.995984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96600433     iterations=     8 aa     -1.64813        0.385905        -2.13654    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.46745344     iterations=     8 aa    -0.309859         2.25239       -0.692214    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46745344     iterations=    10 aa     -1.45094         1.63261       -0.417404E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86981881     iterations=    12 aa     0.262000        -2.31750        0.766097E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26194692     iterations=    14 aa     0.568074        -1.38776         2.23776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69766543     iterations=     9 aa    -0.350482E-01    -1.15407       -0.310111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11656129     iterations=    33 aa     0.736409E-01    -2.32037        0.653168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36836178     iterations=     8 aa     -1.10294        -1.98242        0.956273    
guidesymopt> BEST orientation guidesym value     -20.46745344     for aa    -0.3098585498         2.252391239       -0.6922143885     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8882443     RMS=    0.7388602692E-02
guidesymcheck> mean and sd:         0.4656169015        0.3803310592 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6092604394        1.6092604394       -3.5737912997
       5        1.7481735914        1.7481735914       -3.2641542118
guidesymcheck> suggest replacing atom        5 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20858 E=     -119.8889666143 steps=   46 RMS= 0.54417E-02                               t=     1276.4
guidesymcheck> suggest replacing atom        6 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20859 E=     -118.8245377081 steps=   96 RMS= 0.69410E-02                               t=     1276.5
guidesymcheck> mean and sd:         0.5428337707        0.5099740908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.7186864635        4.2666226170       -3.4028072088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20860 E=    -118.379428495746     steps=  111 RMS= 0.76535E-02 Markov E=    -119.888244340663     t=     1276.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20861 E=    -119.957344697486     steps=  164 RMS= 0.59449E-02 Markov E=    -119.888244340663     t=     1276.6
guidesymopt> initial guidesym value for identity orientation=    -19.76452574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82373199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.84998279     iterations=    10 aa      2.08597         2.13870       -0.319401    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.85158571     iterations=    18 aa      1.12890        -1.46485        -1.09742    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20901028     iterations=     8 aa     0.608900E-01     1.02012         1.18228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18258230     iterations=    12 aa     -1.31457         2.24893         1.36551    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31208360     iterations=    17 aa     0.535500         1.10596        -2.27944    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38041803     iterations=    11 aa    -0.990438         1.97060       -0.360459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20901028     iterations=    15 aa     0.713648        0.641995       -0.248613    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18258230     iterations=    23 aa     -1.07077       -0.134946E-01    -1.33092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18258230     iterations=    13 aa     -1.05764        0.905914        -2.57763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83384968     iterations=     9 aa      1.02103        -1.82634        -1.18495    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31208360     iterations=    12 aa    -0.746497        0.586933        0.177282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18258230     iterations=     8 aa    -0.965083         2.32327         1.26819    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38041803     iterations=    10 aa     0.269248       -0.962688       -0.942798    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38041803     iterations=    13 aa     0.238622       -0.976450        -1.00315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63847782     iterations=     7 aa     0.205914        0.901233       -0.597185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72239854     iterations=     8 aa    -0.903233        -2.12324        -1.87424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20901028     iterations=    24 aa     0.293279        0.936680        0.736670    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.38041803     iterations=    12 aa     -2.09552        0.752297        0.493978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82373199     iterations=    29 aa     -2.77101        -1.95905        0.194187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72239854     iterations=    11 aa     -1.33816        -1.04720         1.93216    
guidesymopt> BEST orientation guidesym value     -20.38041803     for aa     0.2386220822       -0.9764503459        -1.003148634     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9573447     RMS=    0.5944910038E-02
guidesymcheck> mean and sd:         0.4661944576        0.3191507291 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4947162556        0.3626924707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9417004855        3.0453842905       -3.2930107808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20862 E=    -119.260499848152     steps=  105 RMS= 0.77904E-02 Markov E=    -119.957344697486     t=     1276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20863 E=    -119.753108371702     steps=   87 RMS= 0.74477E-02 Markov E=    -119.957344697486     t=     1276.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20864 E=    -119.215623168318     steps=  173 RMS= 0.62860E-02 Markov E=    -119.957344697486     t=     1276.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20865 E=    -119.768240067428     steps=  135 RMS= 0.68662E-02 Markov E=    -119.957344697486     t=     1276.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20866 E=    -119.960372310990     steps=   92 RMS= 0.53308E-02 Markov E=    -119.957344697486     t=     1277.0
guidesymopt> initial guidesym value for identity orientation=    -19.85137824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34409370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82448381     iterations=     9 aa     -2.29487       -0.817721         1.84575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94278475     iterations=     9 aa      1.80487        0.614210       -0.141114E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93715004     iterations=     5 aa      1.29458        -1.54467       -0.714657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76289740     iterations=     7 aa     -1.57143        0.395653       -0.418647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78156977     iterations=    13 aa      1.38005        0.941936E-01   -0.493891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73325508     iterations=    14 aa     -1.70481        -1.28117        0.452828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27145724     iterations=     8 aa    -0.643125        0.734564       -0.202315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58871878     iterations=    20 aa     0.520701        -1.65041         1.17965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96153088     iterations=    11 aa      1.86191        -2.30668         1.20234    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35921734     iterations=    11 aa     0.760732        -1.14752         2.65264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27145724     iterations=    31 aa     0.783589E-01    -2.31232       -0.875339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27145724     iterations=    17 aa    -0.844563        0.499196        0.382046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86336098     iterations=    24 aa      2.94876        -1.02354        0.121291E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69651855     iterations=     8 aa     0.882857E-01    -1.45883        0.699790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34409370     iterations=     9 aa     -2.15345        0.644958        0.544880    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.35921734     iterations=     8 aa     0.827718         2.09128        0.580299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80613584     iterations=     9 aa     0.900663E-01    0.938097        0.195512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.58871878     iterations=    16 aa     -1.70150       -0.446892        -1.28617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93715004     iterations=    10 aa     -1.19241       -0.510585         1.27021    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.35921734     iterations=     8 aa      1.88033         1.12479       -0.149614    
guidesymopt> BEST orientation guidesym value     -20.35921734     for aa     0.8277175615         2.091284904        0.5802991020     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9603723     RMS=    0.5330818206E-02
guidesymcheck> mean and sd:         0.4729194449        0.3581177279 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6070586519        1.6070586519       -3.3193853045
      61        1.6146744872        1.6146744872       -3.0921832050
guidesymcheck> suggest replacing atom       61 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20867 E=     -118.9839605156 steps=   98 RMS= 0.77256E-02                               t=     1277.1
guidesymcheck> suggest replacing atom        6 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20868 E=     -119.6198858854 steps=   78 RMS= 0.67705E-02                               t=     1277.1
guidesymcheck> mean and sd:         0.4878039508        0.3701147302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7560754406        2.0799507936       -3.2425064148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20869 E=    -118.447537351494     steps=   96 RMS= 0.68211E-02 Markov E=    -119.960372310990     t=     1277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20870 E=    -118.291566567902     steps=  149 RMS= 0.73849E-02 Markov E=    -119.960372310990     t=     1277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20871 E=    -119.697144971742     steps=   97 RMS= 0.68943E-02 Markov E=    -119.960372310990     t=     1277.3
guidesymopt> initial guidesym value for identity orientation=    -20.17927106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31201705    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31201705     iterations=    11 aa      1.87012        -2.55836       -0.127212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82492038     iterations=    13 aa     0.218741        -1.65677        0.618015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86509833     iterations=    15 aa     -1.70183        -1.47257       -0.996461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14408945     iterations=    14 aa     -1.51106        -1.39919        0.124865    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86509833     iterations=    26 aa    -0.998801        -1.88375       -0.581769    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34078114     iterations=    11 aa     -1.19801         1.19877        -2.51697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02450115     iterations=    12 aa     -1.80944        0.458288         1.92923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25567941     iterations=     5 aa    -0.697098        -1.01404        -2.49395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25310586     iterations=    11 aa     0.626084        0.550279       -0.531686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11019663     iterations=     9 aa     0.575066        0.879750E-02   -0.518716    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57212056     iterations=    13 aa     0.958813        -2.04432       -0.312001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20017922     iterations=    11 aa     0.106124E-01   -0.741435        -1.52984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82015113     iterations=     4 aa     -1.04041        -1.96645         2.10663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82015113     iterations=    10 aa      1.29299         1.38423         1.89504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31201705     iterations=    16 aa    -0.460214E-01   -0.722379E-01    0.298065E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25567941     iterations=     9 aa     0.275869E-01   -0.982731        -1.37093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03754458     iterations=    10 aa    -0.279915         2.27158        -1.10908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09618268     iterations=     8 aa     0.186789         1.83614       -0.749124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09618268     iterations=     6 aa     0.949488        -1.00391        0.558615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03754458     iterations=    15 aa     -2.11302        0.105806        0.538129    
guidesymopt> BEST orientation guidesym value     -20.57212056     for aa     0.9588132294        -2.044324006       -0.3120005545     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6971450     RMS=    0.6894276830E-02
guidesymcheck> mean and sd:         0.4758379004        0.3981824461 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.4919212596        2.4919212596       -3.8921089405
guidesymcheck> mean and sd:         0.4731712078        0.3777404257 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6493614025        1.8912095228       -3.7398180167
      25        1.6983320419        2.5002278500       -3.3452821800
guidesymcheck> suggest replacing atom       25 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20872 E=     -119.5122173890 steps=  114 RMS= 0.57804E-02                               t=     1277.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20873 E=     -118.9919531111 steps=   65 RMS= 0.63841E-02                               t=     1277.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20874 E=    -119.382038638305     steps=  136 RMS= 0.59944E-02 Markov E=    -119.697144971742     t=     1277.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20875 E=    -119.451339942758     steps=   73 RMS= 0.61593E-02 Markov E=    -119.697144971742     t=     1277.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20876 E=    -119.723981640564     steps=  114 RMS= 0.48049E-02 Markov E=    -119.697144971742     t=     1277.7
guidesymopt> initial guidesym value for identity orientation=    -20.37513434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90660089    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28853524     iterations=     9 aa      1.14500        0.679196        0.337365    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29096475     iterations=    11 aa     0.706479         1.49523         1.77395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42477073     iterations=     7 aa     0.354961        -3.13341        0.907876E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31168010     iterations=     7 aa     -1.28855        0.120945        0.393825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64617858     iterations=    13 aa     0.331814       -0.822930       -0.646077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64617858     iterations=    11 aa     0.560856       -0.666121       -0.541768E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51403577     iterations=    17 aa     -1.01065        0.656996        -2.08811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11630536     iterations=     8 aa    -0.714158E-01   -0.321738        0.442759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51403577     iterations=     8 aa      2.22877       -0.805526       -0.999751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52606007     iterations=    10 aa     -2.38443        0.316078       -0.849525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51403577     iterations=     7 aa    -0.998958        0.709133        -2.15866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45592763     iterations=     9 aa      1.11019        -2.39962       -0.198105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52606007     iterations=     4 aa     0.995447       -0.193322        -1.64792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51403577     iterations=     7 aa     0.438653         2.27695        0.880076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34515713     iterations=     7 aa      1.89501        0.496757E-01   -0.458575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22610026     iterations=     9 aa      1.06007       -0.744847         2.79799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48443906     iterations=    15 aa    -0.298082        -2.82126        0.732226    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90660089     iterations=    19 aa     -1.08967       -0.439297         2.37020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48614437     iterations=    12 aa    -0.433663         1.27715         2.10839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28853524     iterations=    16 aa    -0.852862         2.30945        -1.91760    
guidesymopt> BEST orientation guidesym value     -20.90660089     for aa     -1.089665060       -0.4392971030         2.370200244     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7239816     RMS=    0.4804893306E-02
guidesymcheck> mean and sd:         0.4461514337        0.3493078142 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.5702358943        1.5702358943       -3.5433183417
      14        1.7217647507        1.7217647507       -3.7087769978
guidesymcheck> suggest replacing atom       14 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20877 E=     -118.2709231825 steps=   54 RMS= 0.67766E-02                               t=     1277.7
guidesymcheck> suggest replacing atom       61 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20878 E=     -118.6063773715 steps=   59 RMS= 0.57064E-02                               t=     1277.8
guidesymcheck> mean and sd:         0.4519362993        0.3506345569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5961099515        2.0799244254       -3.2804003048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20879 E=    -119.344802146030     steps=   82 RMS= 0.60477E-02 Markov E=    -119.723981640564     t=     1277.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20880 E=    -119.401138773100     steps=  192 RMS= 0.73973E-02 Markov E=    -119.723981640564     t=     1277.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20881 E=    -119.724379817249     steps=   76 RMS= 0.76580E-02 Markov E=    -119.723981640564     t=     1277.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20882 E=    -118.866439837541     steps=   77 RMS= 0.74505E-02 Markov E=    -119.724379817249     t=     1278.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20883 E=    -119.216517196396     steps=   65 RMS= 0.77723E-02 Markov E=    -119.724379817249     t=     1278.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20884 E=    -118.908934815044     steps=  109 RMS= 0.78841E-02 Markov E=    -119.724379817249     t=     1278.1
guidesymopt> initial guidesym value for identity orientation=    -20.21603747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60947808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47573018     iterations=     9 aa    -0.626925       -0.960494        0.963663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27526107     iterations=    12 aa     0.831922        -1.40658        0.828842    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60947808     iterations=    19 aa      1.01478        0.732171        -3.02473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45603604     iterations=     9 aa     -1.29152       -0.386541E-01    -1.40610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27526107     iterations=    15 aa      1.01933        -1.31979         1.01618    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76634581     iterations=    11 aa     0.975317        0.327335         2.17692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60947808     iterations=    26 aa     -2.50849        -1.63015        -1.22563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60947808     iterations=    21 aa     0.521662        0.866717        -2.31701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60947808     iterations=    13 aa      2.13733         2.03361         1.21491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16826603     iterations=     9 aa     -1.71034         1.05949         1.14690    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76634581     iterations=    10 aa     -2.50746       -0.281409        0.896980    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76634581     iterations=    29 aa     -2.17247        -1.87763         1.24875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18613238     iterations=     7 aa     -1.38744       -0.101911       -0.805175E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60947808     iterations=    12 aa      2.53441        0.763689E-01    0.822603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45603604     iterations=    13 aa    -0.918475       -0.732479       -0.285702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05168036     iterations=     7 aa     -1.23447        -1.65183         2.11005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48179538     iterations=     9 aa     -2.22685       -0.290544       -0.748071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48179538     iterations=    11 aa     0.112669         1.06452         1.23213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03013258     iterations=    10 aa     -1.28454         1.28618         2.18214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48179538     iterations=    12 aa      1.39825        -2.18152         1.37558    
guidesymopt> BEST orientation guidesym value     -20.76634581     for aa     0.9753170012        0.3273346542         2.176918406     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -118.9089348     RMS=    0.7884105255E-02
guidesymcheck> mean and sd:         0.4874571264        0.4629269426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.7666811150        2.7666811150       -3.6142336361
guidesymcheck> mean and sd:         0.5015605056        0.4721524319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.4630392917        5.2297204067       -3.6142336361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20885 E=    -119.726221263567     steps=  105 RMS= 0.50434E-02 Markov E=    -118.908934815044     t=     1278.2
guidesymopt> initial guidesym value for identity orientation=    -20.02732225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59434167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25183333     iterations=    22 aa     -1.53543        -1.63381       -0.485339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20495330     iterations=    12 aa     0.813741       -0.530945E-01    0.329878E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01111745     iterations=    12 aa      1.10561        -1.77940        -2.32113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06907919     iterations=    10 aa     -1.82605        0.409673         2.04874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17918336     iterations=    11 aa     0.596999         1.04440         1.62820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42477097     iterations=     9 aa     -1.81602         2.05075         1.45825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58348805     iterations=    11 aa     0.526182        -2.32476         1.30286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06427736     iterations=     6 aa      1.42378         2.44880       -0.123537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08249704     iterations=     7 aa     0.304986E-01    -2.25906        -1.71797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01111745     iterations=    15 aa     0.905530        -2.02238         1.98420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58348805     iterations=    15 aa    -0.616824         1.31804         2.37556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58348805     iterations=    15 aa     0.562199        0.952193        0.704710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49944459     iterations=    17 aa      2.15600        0.336913       -0.905545    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59434167     iterations=    13 aa      2.22714       -0.839111        0.385211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25183333     iterations=     8 aa      2.11252        -1.48768         1.25932    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59434167     iterations=    12 aa      1.97881         2.12030         1.21785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28433215     iterations=     9 aa      1.26292        -1.00226        -1.00061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01111745     iterations=    11 aa     0.797495         1.28812        0.761012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17918336     iterations=     8 aa     -2.08969       -0.650838E-02   -0.167955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08425391     iterations=     7 aa    -0.325609         1.28663        -2.72253    
guidesymopt> BEST orientation guidesym value     -20.59434167     for aa      2.227137853       -0.8391114948        0.3852114716     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7262213     RMS=    0.5043404514E-02
guidesymcheck> mean and sd:         0.4755190570        0.3491684829 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4900803174        0.3589307055 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20886 E=    -119.041727336890     steps=  117 RMS= 0.79802E-02 Markov E=    -119.726221263567     t=     1278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20887 E=    -118.897936756065     steps=   81 RMS= 0.79513E-02 Markov E=    -119.726221263567     t=     1278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20888 E=    -119.905959907528     steps=  115 RMS= 0.76892E-02 Markov E=    -119.726221263567     t=     1278.4
guidesymopt> initial guidesym value for identity orientation=    -20.47090829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95067470    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95067470     iterations=     8 aa     0.949935       -0.450679        0.677985    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26868754     iterations=     7 aa     -1.45311        0.380988        0.938323    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79534624     iterations=    11 aa     -2.11103        0.813761E-01    -2.31799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68114989     iterations=     8 aa     0.362902         1.87193       -0.777846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79534624     iterations=     9 aa    -0.822883         1.52038        0.807667    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99139302     iterations=    12 aa     -2.29259        0.941269        -1.08515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69112509     iterations=    14 aa     0.619411        0.754575         2.33912    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99139302     iterations=    18 aa     0.994887        0.121636E-01    -1.22615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59817488     iterations=     8 aa     -1.46941        0.715162E-01   -0.633596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53146723     iterations=     8 aa    -0.297930         2.20476        -1.91345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45123296     iterations=     8 aa      1.33154        0.410117         2.59149    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16574501     iterations=    13 aa      2.27891        -1.36319        -1.31173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95067470     iterations=    10 aa     -1.50033         1.48772        0.416786E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47313376     iterations=    11 aa     0.542001       -0.265631        -1.21244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95067470     iterations=    13 aa      1.31752         2.15856        -1.37844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59817488     iterations=     9 aa     0.406336         1.91046         1.46210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45123296     iterations=     8 aa    -0.377049        -1.00935        -1.40312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65307556     iterations=    20 aa     0.149579       -0.149076       -0.546609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59817488     iterations=     7 aa    -0.736246        -1.37233         1.19667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65307556     iterations=    10 aa     0.159371       -0.136650       -0.397328    
guidesymopt> BEST orientation guidesym value     -21.16574501     for aa      2.278905544        -1.363192121        -1.311731515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9059599     RMS=    0.7689235016E-02
guidesymcheck> mean and sd:         0.4452468672        0.3205611583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5181698662        1.5181698662       -3.4806123757
guidesymcheck> mean and sd:         0.4182409867        0.2835145685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4167798351        1.6245645229       -3.6654440451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20889 E=    -119.109081906035     steps=  128 RMS= 0.53562E-02 Markov E=    -119.905959907528     t=     1278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20890 E=    -119.066003249823     steps=  105 RMS= 0.57460E-02 Markov E=    -119.905959907528     t=     1278.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20891 E=    -119.864654206508     steps=   74 RMS= 0.71984E-02 Markov E=    -119.905959907528     t=     1278.6
guidesymopt> initial guidesym value for identity orientation=    -20.45252479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23976825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97747018     iterations=    26 aa    -0.350430        -2.32786        0.783637    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61076871     iterations=     8 aa      1.63441        0.264721       -0.250484    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53673037     iterations=    12 aa     -1.42785       -0.779335        0.664296    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23976825     iterations=    12 aa     0.666066        -1.07129         2.34628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76351827     iterations=    11 aa     -1.98864        -1.46934        -1.56590    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87688279     iterations=    10 aa     0.188923         2.23393       -0.959830    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23976825     iterations=     8 aa     0.837942E-01    -1.06183         1.50781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97747018     iterations=    19 aa      1.01362       -0.458290        -2.01956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87688279     iterations=     8 aa    -0.351795        -1.19800        -1.82059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53673037     iterations=    12 aa     -1.58120       -0.131347        0.172922E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97747018     iterations=    10 aa     0.970315       -0.749079        -2.42575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68600654     iterations=     8 aa      2.09375        0.342662        -1.90164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53673037     iterations=    13 aa     0.738784        -1.78955        -1.86725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25672415     iterations=     7 aa      1.75573         1.35600         2.03989    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28372072     iterations=     9 aa      2.42525        0.876221         1.01489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87688279     iterations=    13 aa     0.720017E-01     2.22068       -0.903938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87688279     iterations=    27 aa    -0.787664E-01    -1.16859        -1.44113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23976825     iterations=    16 aa    -0.106101        -1.01469         1.17674    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47800210     iterations=    17 aa     0.260141        0.445600       -0.825052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47629140     iterations=     7 aa    -0.458699E-01    0.121018        -2.70599    
guidesymopt> BEST orientation guidesym value     -21.28372072     for aa      2.425246225        0.8762208689         1.014889036     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8646542     RMS=    0.7198412640E-02
guidesymcheck> mean and sd:         0.4346013308        0.3421185222 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4312048687        0.3735831139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7986273639        2.0890157907       -3.7106549787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20892 E=    -119.368481510184     steps=  113 RMS= 0.71039E-02 Markov E=    -119.864654206508     t=     1278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20893 E=    -119.064258692920     steps=   86 RMS= 0.67894E-02 Markov E=    -119.864654206508     t=     1278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20894 E=    -119.873347401104     steps=   87 RMS= 0.77340E-02 Markov E=    -119.864654206508     t=     1278.8
guidesymopt> initial guidesym value for identity orientation=    -20.47728422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03284636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71807462     iterations=     7 aa     0.158843         2.72930        -1.03115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54551107     iterations=    12 aa    -0.614114         1.98918        -1.78923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82280565     iterations=    14 aa    -0.340706        -1.44732       -0.288506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97479529     iterations=    13 aa    -0.439558       -0.902323        -2.38500    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10930520     iterations=    20 aa     0.542370         2.02290        0.460017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78325204     iterations=     8 aa    -0.451372         1.05336       -0.977116E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10930520     iterations=    20 aa    -0.182482        -1.10262        0.850008    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19189558     iterations=     9 aa     0.662798        -1.04310         2.38152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68370088     iterations=    19 aa     0.193228        0.132500         2.05193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68370088     iterations=     7 aa     -1.44713         2.60454       -0.172973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97479529     iterations=    11 aa    -0.433682       -0.902490        -2.37532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03284636     iterations=    11 aa     -2.13837        0.462598        0.717034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03380793     iterations=    11 aa     -2.35084        0.352948       -0.867235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64841090     iterations=    12 aa      1.58031         1.35798         1.26178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87151614     iterations=    11 aa     0.220275         1.22484         1.19220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03380793     iterations=    11 aa      3.13283        -1.11683         1.40541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54551107     iterations=     8 aa     -1.59638        0.600830       -0.541003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10930520     iterations=    16 aa     -2.46868         1.36070         1.67416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82280565     iterations=    18 aa     0.849857        -1.31387         1.00544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68370088     iterations=    11 aa      2.47926        -2.21787        0.965599E-01
guidesymopt> BEST orientation guidesym value     -21.19189558     for aa     0.6627982039        -1.043104184         2.381521242     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8733474     RMS=    0.7733962492E-02
guidesymcheck> mean and sd:         0.4167167491        0.2783985082 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5140262833        1.5140262833       -3.6735935983
guidesymcheck> mean and sd:         0.4360829372        0.2956570783 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20895 E=    -119.254191015095     steps=   82 RMS= 0.79933E-02 Markov E=    -119.873347401104     t=     1278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20896 E=    -119.987419391144     steps=  171 RMS= 0.47036E-02 Markov E=    -119.873347401104     t=     1279.0
guidesymopt> initial guidesym value for identity orientation=    -19.94967020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24953412    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44560263     iterations=    16 aa     0.121249         1.76971       -0.203312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12821999     iterations=    10 aa     -1.33925        0.737807        -1.21027    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56247787     iterations=     8 aa    -0.797239        0.660712        0.144299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01322188     iterations=    12 aa    -0.474847       -0.271637        -1.58719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05892244     iterations=     7 aa     -2.06016        -2.34639       -0.432786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97407652     iterations=    11 aa     -3.18794        0.209375        0.127511E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99127781     iterations=    19 aa      1.48831       -0.460181         1.08839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44560263     iterations=    13 aa      1.64817         1.17484        -1.41525    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62833950     iterations=    12 aa    -0.385317       -0.879101        0.479486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48533323     iterations=    12 aa    -0.741167        0.972294         2.24606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98817078     iterations=    12 aa    -0.222432       -0.170341        -3.11132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12821999     iterations=     8 aa    -0.998966        -1.10090        0.978396    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62833950     iterations=    13 aa      1.41052       -0.759434         3.06623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89812493     iterations=    10 aa      1.36090        -2.04602        0.272730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75108796     iterations=     8 aa     0.576339        -2.81019        0.636151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12821999     iterations=    13 aa     0.404817        -2.43113        -2.09696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90691452     iterations=     8 aa     0.386468        0.381910        -1.57202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24953412     iterations=     7 aa     -2.00010       -0.677662       -0.541457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03332733     iterations=    11 aa      1.50803       -0.433097       -0.744503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98174971     iterations=     9 aa     -1.02442        0.763580       -0.691586    
guidesymopt> BEST orientation guidesym value     -20.62833950     for aa    -0.3853165264       -0.8791009081        0.4794862181     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9874194     RMS=    0.4703606682E-02
guidesymcheck> mean and sd:         0.4532106382        0.3082111923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4265984230        1.4265984230       -3.4363855697
guidesymcheck> mean and sd:         0.4694129424        0.3347731272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6743573127        3.1009557357       -3.4363855697
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20897 E=    -119.441504502888     steps=  106 RMS= 0.74697E-02 Markov E=    -119.987419391144     t=     1279.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20898 E=    -119.863236392501     steps=  151 RMS= 0.73298E-02 Markov E=    -119.987419391144     t=     1279.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20899 E=    -119.066475199417     steps=  158 RMS= 0.74841E-02 Markov E=    -119.987419391144     t=     1279.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20900 E=    -120.441333696111     steps=  161 RMS= 0.73791E-02 Markov E=    -119.987419391144     t=     1279.3
guidesymopt> initial guidesym value for identity orientation=    -19.79004178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69897575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27212410     iterations=     9 aa     -1.69551       -0.103682        0.336045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54707176     iterations=    13 aa    -0.454861       -0.679097        0.205224    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69897575     iterations=    19 aa     -2.28275       -0.608242        0.884352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38862519     iterations=     6 aa     -2.14122       -0.964995        0.775504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64325195     iterations=    10 aa      1.87989       -0.980811        0.208448    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69897575     iterations=    28 aa     0.611663       -0.728868       -0.558100    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44074356     iterations=     9 aa     0.475395        0.771271       -0.428369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64325195     iterations=    19 aa     0.768071        -2.04528       -0.650909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35654909     iterations=    10 aa     -1.19820        -1.58079        0.111611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54707176     iterations=    16 aa     0.308107       -0.918201         1.91280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57016974     iterations=    10 aa    -0.834498E-01     1.07087         1.22582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65088155     iterations=     9 aa     -2.37078       -0.845549         1.08166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01848038     iterations=     9 aa     0.959352        -2.73142        0.268340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64325195     iterations=    19 aa    -0.984586        0.347897        0.574963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15531327     iterations=    10 aa     0.104412        -2.20021        -1.92609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26744618     iterations=    10 aa    -0.574792E-01    0.191425        -1.38050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30155463     iterations=     7 aa      1.50845         1.15841        -1.37533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15771735     iterations=    16 aa      1.39618        -1.41991        -1.68951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26744618     iterations=    15 aa      2.42192         1.88923        0.269324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64325195     iterations=    16 aa     0.355262         1.24219        -2.12681    
guidesymopt> BEST orientation guidesym value     -20.69897575     for aa     -2.282748820       -0.6082421756        0.8843522663     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4413337     RMS=    0.7379110659E-02
guidesymcheck> mean and sd:         0.4763759978        0.3573039481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4575710075        0.3226744243 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20901 E=    -119.019506714659     steps=  104 RMS= 0.56556E-02 Markov E=    -120.441333696111     t=     1279.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20902 E=    -119.221364841525     steps=  106 RMS= 0.51686E-02 Markov E=    -120.441333696111     t=     1279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20903 E=    -120.407513070372     steps=   60 RMS= 0.76394E-02 Markov E=    -120.441333696111     t=     1279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20904 E=    -120.508998706072     steps=   72 RMS= 0.68535E-02 Markov E=    -120.441333696111     t=     1279.6
guidesymopt> initial guidesym value for identity orientation=    -19.92286834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82333221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66839089     iterations=    21 aa     0.241698        -1.08219         1.80729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25350845     iterations=     8 aa    -0.968953       -0.882909        0.174001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73982550     iterations=    15 aa      1.86411        -1.04399        0.190033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22321077     iterations=    12 aa     -2.50459        -1.58490        0.875120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38182436     iterations=    11 aa    -0.291185        -1.38642       -0.376053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38182436     iterations=    21 aa      1.16654        -1.02599         1.35180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02333247     iterations=     9 aa     -1.99645       -0.273438        0.296093    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72922604     iterations=    12 aa     0.160045E-01     1.05453         1.07741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38182436     iterations=     7 aa     0.226200        -1.39201        0.234069    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82333221     iterations=    18 aa     -2.25771       -0.828987        0.980102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66354873     iterations=    18 aa    -0.992038        0.626330        -2.64762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73982550     iterations=    18 aa     0.603347         1.22347        -2.40871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07307797     iterations=    11 aa     0.834985         1.08272        -1.15494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52244019     iterations=     9 aa    -0.404651        -1.98204        0.694364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54906052     iterations=     8 aa     0.404494        -2.26351        0.541097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36960494     iterations=    10 aa     -1.04190         1.46951        -1.15275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22321077     iterations=    16 aa      1.37230         2.45634       -0.766004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97828396     iterations=     6 aa      1.42876         2.08274       -0.646402    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36960494     iterations=    21 aa    -0.879645         1.62914        -1.32227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47355855     iterations=    10 aa      1.87578        -1.38933        0.104254    
guidesymopt> BEST orientation guidesym value     -20.82333221     for aa     -2.257711622       -0.8289867895        0.9801021654     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5089987     RMS=    0.6853502987E-02
guidesymcheck> mean and sd:         0.4679624143        0.3406004683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5208121803        1.5208121803       -3.0904025219
guidesymcheck> mean and sd:         0.4543918116        0.3186885319 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20905 E=    -120.249609820311     steps=   73 RMS= 0.75183E-02 Markov E=    -120.508998706072     t=     1279.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20906 E=    -120.041161858218     steps=   93 RMS= 0.70142E-02 Markov E=    -120.508998706072     t=     1279.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20907 E=    -120.652990104207     steps=   66 RMS= 0.66680E-02 Markov E=    -120.508998706072     t=     1279.8
guidesymopt> initial guidesym value for identity orientation=    -20.17844793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88813107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15568111     iterations=    11 aa      2.43129         1.15874        -1.04905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49162569     iterations=     9 aa     0.435448        0.958894         2.65287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83397692     iterations=    10 aa      1.35258       -0.122894        -1.63793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26864696     iterations=     7 aa      1.28276        0.530545       -0.175571E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02474250     iterations=    11 aa    -0.300132        -1.10346        -2.15466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89990952     iterations=     9 aa      1.23621       -0.360861        -2.22722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88813107     iterations=    14 aa     0.100295        -2.30254       -0.946993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89990952     iterations=    19 aa      1.03625        0.297561        -1.23973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49162569     iterations=    13 aa     0.755711       -0.923840E-02    0.494652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89990952     iterations=    15 aa    -0.998397        0.965618         2.50347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88813107     iterations=    11 aa     0.363670        -2.23080       -0.825280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83397692     iterations=    10 aa     -1.61717        -1.12776       -0.323256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92110735     iterations=    11 aa     -2.31069       -0.316189         1.04138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88693773     iterations=    26 aa      2.13861        0.656556       -0.727811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80504655     iterations=     7 aa     0.166558         2.38207        0.970125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42503645     iterations=    12 aa     -1.01172         1.64386        -2.09386    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02474250     iterations=    14 aa     0.947008       -0.116402        0.994599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57909506     iterations=     7 aa      1.25629       -0.942147         1.44742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36117731     iterations=     8 aa     -3.08934        0.509463       -0.774876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19753164     iterations=     8 aa     0.599860        -2.52801        -1.15654    
guidesymopt> BEST orientation guidesym value     -21.02474250     for aa    -0.3001320941        -1.103461097        -2.154658043     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6529901     RMS=    0.6667960908E-02
guidesymcheck> mean and sd:         0.4421893591        0.3087234320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3723548012        1.3723548012       -3.1781869450
guidesymcheck> mean and sd:         0.4439736168        0.3053333073 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4297704664        1.6412782182       -3.6166634988
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20908 E=    -120.015423588467     steps=   92 RMS= 0.76481E-02 Markov E=    -120.652990104207     t=     1279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20909 E=    -119.213082234589     steps=   98 RMS= 0.75247E-02 Markov E=    -120.652990104207     t=     1279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20910 E=    -119.616205271447     steps=   69 RMS= 0.67178E-02 Markov E=    -120.652990104207     t=     1279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20911 E=    -119.375317198391     steps=   68 RMS= 0.78608E-02 Markov E=    -120.652990104207     t=     1280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20912 E=    -120.839321825788     steps=   82 RMS= 0.71374E-02 Markov E=    -120.652990104207     t=     1280.0
guidesymopt> initial guidesym value for identity orientation=    -20.18664661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89255682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36912983     iterations=     9 aa    -0.250548        -1.71132         1.66083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18372365     iterations=     9 aa     -2.89110       -0.489368       -0.126661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47414902     iterations=    13 aa      1.07568         2.77195        -1.18268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66479877     iterations=     8 aa     0.500520         1.72760       -0.468778    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93913247     iterations=    10 aa    -0.605438         1.08043         2.01787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89255682     iterations=    11 aa      2.15061       -0.440142        0.540589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27867865     iterations=    14 aa     -1.77972        0.931718       -0.515797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83668327     iterations=    18 aa     -1.15214        0.573454        -2.38914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89255682     iterations=    19 aa     -1.09821       -0.181887         1.51690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12475583     iterations=    10 aa    -0.170397         1.66898         1.56051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52323061     iterations=    27 aa     -2.99797        -1.93778        0.442560    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81412537     iterations=     5 aa     0.285787         1.16411        0.805718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25530075     iterations=    10 aa     -1.97265       -0.596033E-01   -0.200020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89255682     iterations=    16 aa      2.25758        0.737343         1.07857    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05153327     iterations=    12 aa     0.973188       -0.138305E-01     1.16427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66479877     iterations=     6 aa     -2.30840        0.198510         1.87143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36912983     iterations=    11 aa     0.711291         1.67159         1.18370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66479877     iterations=     8 aa     0.762592         1.65932       -0.679614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41777119     iterations=    10 aa    -0.617301E-01    0.498056        0.240464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89255682     iterations=    10 aa      2.21686       -0.183882        0.672219    
guidesymopt> BEST orientation guidesym value     -21.05153327     for aa     0.9731878601       -0.1383054246E-01     1.164271809     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8393218     RMS=    0.7137380666E-02
guidesymcheck> mean and sd:         0.4350766973        0.3153591731 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4323253267        0.3105571449 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6751668695        1.9796823994       -3.5886772793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20913 E=    -120.839734753490     steps=  102 RMS= 0.57207E-02 Markov E=    -120.839321825788     t=     1280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20914 E=    -119.891009111833     steps=  101 RMS= 0.71408E-02 Markov E=    -120.839734753490     t=     1280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20915 E=    -120.618280493698     steps=   80 RMS= 0.46993E-02 Markov E=    -120.839734753490     t=     1280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20916 E=    -120.791479659636     steps=   62 RMS= 0.68960E-02 Markov E=    -120.839734753490     t=     1280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20917 E=    -120.666092738569     steps=   51 RMS= 0.67211E-02 Markov E=    -120.839734753490     t=     1280.3
guidesymopt> initial guidesym value for identity orientation=    -20.38954363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67921295    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88439324     iterations=    16 aa     -1.34098       -0.874279        -1.68979    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02405524     iterations=    14 aa      1.32376        -1.66411       -0.298283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46457457     iterations=    12 aa    -0.695373         2.33489        0.118090    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02405524     iterations=    14 aa      1.86811       -0.997472        0.188209    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88439324     iterations=    11 aa      1.29236       -0.866166         1.54054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58899453     iterations=     9 aa     0.227010         1.42405       -0.905517    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02405524     iterations=    15 aa     -1.13374       -0.345635         1.69727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00768244     iterations=    14 aa     -1.08480       -0.439418E-01    -1.66441    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13294969     iterations=    15 aa    -0.612083        -1.16842        -2.29017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92101927     iterations=     9 aa    -0.332950         1.30200         1.67222    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16755194     iterations=     8 aa     -1.51177         1.63380       -0.243230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51850917     iterations=    14 aa     -1.55962        -1.34673        -1.15947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88439324     iterations=    24 aa     -1.77761        0.980204         1.41324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02405524     iterations=    25 aa     -1.02247        0.260760        0.723891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42977896     iterations=     8 aa     -1.85907         2.48040       -0.264127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52959546     iterations=     8 aa    -0.360269         2.16974         2.00420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89007673     iterations=    18 aa    -0.829951        -1.98231        0.381262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00768244     iterations=    10 aa    -0.870121       -0.459391       -0.856228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88439324     iterations=    15 aa     -2.06812        0.621066         1.66194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67921295     iterations=    11 aa     -1.14976        -2.07260        0.215939    
guidesymopt> BEST orientation guidesym value     -21.16755194     for aa     -1.511769492         1.633796121       -0.2432296682     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6660927     RMS=    0.6721127955E-02
guidesymcheck> mean and sd:         0.4446803670        0.3184301986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4083527382        1.4083527382       -3.5978253547
guidesymcheck> mean and sd:         0.4340717347        0.3235036188 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.4214209365        1.5158467809       -3.1525555693
       7        1.5082598821        1.8017726190       -2.9153954884
guidesymcheck> suggest replacing atom        7 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20918 E=     -119.3695822706 steps=   64 RMS= 0.74661E-02                               t=     1280.4
guidesymcheck> suggest replacing atom       42 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20919 E=     -119.7076443057 steps=   44 RMS= 0.76496E-02                               t=     1280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20920 E=    -120.185954136511     steps=  224 RMS= 0.69304E-02 Markov E=    -120.666092738569     t=     1280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20921 E=    -119.247470072190     steps=  110 RMS= 0.54844E-02 Markov E=    -120.666092738569     t=     1280.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20922 E=    -120.329719496236     steps=   97 RMS= 0.56186E-02 Markov E=    -120.666092738569     t=     1280.6
guidesymopt> initial guidesym value for identity orientation=    -20.23388070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12801026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29407431     iterations=     7 aa    -0.159246        0.399531        -1.77063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10418616     iterations=    17 aa     -2.16196        0.382066E-01    -1.04658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80248450     iterations=     7 aa      1.72414       -0.625927         1.82052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89642258     iterations=    12 aa      1.87133        -1.02100        0.202759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73548210     iterations=    13 aa     0.589939        0.512856       -0.868685E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35739230     iterations=     7 aa      2.38405       -0.467766         1.63418    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12801026     iterations=    17 aa      2.42452       -0.795540        -1.24727    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12801026     iterations=    10 aa     -1.14560        0.897295        -2.81330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89642258     iterations=    10 aa    -0.773514        0.659895       -0.643498E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55622549     iterations=    10 aa     -1.25613        0.786816        -1.05565    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.53460120     iterations=     8 aa    -0.278274         2.33824       -0.887868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45920529     iterations=     8 aa     -1.69008        -1.17421        0.570692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10418616     iterations=    13 aa     -1.61288        -1.18364       -0.248689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70288078     iterations=     8 aa      1.38413         2.45967       -0.790068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89642258     iterations=    21 aa    -0.278450         1.04741        -1.16167    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53460120     iterations=     9 aa     0.803053         2.44817        -1.25611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69976752     iterations=    18 aa     0.719487        -1.72364       -0.127145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53403471     iterations=     9 aa     -1.08860         1.95691         1.71706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69976752     iterations=    11 aa     -1.95652        -1.39762        -1.76656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59724612     iterations=    15 aa     -1.15898         1.37240        -1.68535    
guidesymopt> BEST orientation guidesym value     -21.53460120     for aa    -0.2782739669         2.338235063       -0.8878676143     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3297195     RMS=    0.5618566156E-02
guidesymcheck> mean and sd:         0.3776088204        0.3510687597 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.4612583435        1.4612583435       -3.6645510198
       7        1.5199080790        1.5199080790       -3.0075277445
guidesymcheck> suggest replacing atom        7 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20923 E=     -119.3578995079 steps=   48 RMS= 0.64311E-02                               t=     1280.7
guidesymcheck> suggest replacing atom       31 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20924 E=     -119.0208351659 steps=   78 RMS= 0.74659E-02                               t=     1280.7
guidesymcheck> mean and sd:         0.3702557572        0.3150915043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20925 E=    -118.725764461288     steps=  130 RMS= 0.74789E-02 Markov E=    -120.329719496236     t=     1280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20926 E=    -120.328024078794     steps=   69 RMS= 0.53082E-02 Markov E=    -120.329719496236     t=     1280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20927 E=    -119.859069513042     steps=   69 RMS= 0.63098E-02 Markov E=    -120.328024078794     t=     1280.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20928 E=    -120.050146078911     steps=   95 RMS= 0.76088E-02 Markov E=    -120.328024078794     t=     1280.9
guidesymopt> initial guidesym value for identity orientation=    -20.35150849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40590406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31987104     iterations=     6 aa     0.101658E-01    -1.50188        0.223963E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42559491     iterations=    16 aa     0.484027        -1.94515        -1.81029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33887492     iterations=    10 aa      2.77228        -1.24073       -0.213040    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69569550     iterations=    14 aa      2.12658       -0.499197        0.462963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24301618     iterations=     8 aa      2.59610         1.34185        0.515845    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69569550     iterations=     6 aa      1.31485        -1.72162       -0.332100    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31987104     iterations=     8 aa      1.53463       -0.867708         1.65083    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84436466     iterations=    18 aa      1.76053         1.83051       -0.146710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32627830     iterations=     8 aa    -0.127109E-01    -1.92385       -0.626818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09247768     iterations=     9 aa      1.51360        -1.32466         2.08116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51858445     iterations=     9 aa     -2.09461        0.258939       -0.596913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10616478     iterations=    11 aa     0.465837         1.11063       -0.710852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26643994     iterations=    10 aa      1.17497        0.241073        0.736623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20237643     iterations=    16 aa     -2.64679       -0.593221       -0.799305    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88089393     iterations=    11 aa      2.42045       -0.444147E-02   -0.997205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62050576     iterations=    12 aa      1.23806        0.158631        -1.28458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10616478     iterations=    11 aa     0.513681         1.09638       -0.782545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47722913     iterations=    14 aa      1.57287       -0.360414       -0.481239    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88089393     iterations=    10 aa      2.40946        0.513776E-01   -0.976459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41036184     iterations=    16 aa     -2.35906        0.741139       -0.281602    
guidesymopt> BEST orientation guidesym value     -20.88089393     for aa      2.409456187        0.5137764594E-01   -0.9764590059     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0501461     RMS=    0.7608813345E-02
guidesymcheck> mean and sd:         0.4468605275        0.3500423134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5313457677        1.5313457677       -3.5331725169
guidesymcheck> mean and sd:         0.4685441848        0.3782530293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7342434610        1.9363796123       -3.3760072963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20929 E=    -118.889136093978     steps=  105 RMS= 0.62626E-02 Markov E=    -120.050146078911     t=     1281.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20930 E=    -118.452995828892     steps=  126 RMS= 0.67996E-02 Markov E=    -120.050146078911     t=     1281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20931 E=    -119.864601686074     steps=  136 RMS= 0.72588E-02 Markov E=    -120.050146078911     t=     1281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20932 E=    -119.031545406570     steps=   88 RMS= 0.69017E-02 Markov E=    -120.050146078911     t=     1281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20933 E=    -120.313981011515     steps=   95 RMS= 0.75025E-02 Markov E=    -120.050146078911     t=     1281.3
guidesymopt> initial guidesym value for identity orientation=    -20.83270237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55539197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88423034     iterations=    11 aa     -1.55810       -0.721532       -0.376595    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.55539197     iterations=    15 aa    -0.895106         2.03799       -0.569227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96123476     iterations=     9 aa      2.85481       -0.627655        0.705954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.46544873     iterations=     9 aa      1.97651       -0.842152        0.344702    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.61346265     iterations=    10 aa    -0.278067         2.34135        0.758099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93568414     iterations=    14 aa    -0.404761         1.14276       -0.900994E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96123476     iterations=    14 aa      3.02093        0.234041E-01    0.757921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94835835     iterations=     8 aa     -1.49559        0.454087       -0.551268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96123476     iterations=    11 aa      2.44054        -1.39566        0.589905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84650928     iterations=    10 aa     -1.59073         1.04747        0.839629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94835835     iterations=     8 aa     -1.12778         1.30706        -1.41204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73111871     iterations=    10 aa    -0.149334       -0.605782        -2.13449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73111871     iterations=     7 aa     0.566898        0.631973E-01     1.61677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80934258     iterations=     8 aa     -1.26310         1.88165        -1.78891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.55539197     iterations=    18 aa      1.06851        0.491156         1.96316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.31569917     iterations=    10 aa     -2.18769        0.586457        -1.31370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56992911     iterations=     6 aa     0.461956        -1.37648         1.53938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.55539197     iterations=     9 aa     0.124944E-01    -1.10981        -1.65126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84680971     iterations=     9 aa      1.31061         1.24215       -0.965363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59320280     iterations=    10 aa    -0.626067E-01    0.457195        -2.64106    
guidesymopt> BEST orientation guidesym value     -21.61346265     for aa    -0.2780673396         2.341347571        0.7580985125     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3139810     RMS=    0.7502523302E-02
guidesymcheck> mean and sd:         0.4293847183        0.3825934179 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.5845627801        1.5845627801       -3.4625944208
      31        1.7528849391        1.7528849391       -3.6518600350
guidesymcheck> suggest replacing atom       31 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20934 E=     -119.7352842828 steps=   90 RMS= 0.61405E-02                               t=     1281.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20935 E=     -119.8330768383 steps=   69 RMS= 0.73053E-02                               t=     1281.4
guidesymcheck> mean and sd:         0.4089649627        0.3387242029 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.4822614374        2.2896653297       -3.2483127666
      38        1.5289906358        1.5642079996       -3.6436768342
guidesymcheck> suggest replacing atom       38 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20936 E=     -119.5786616426 steps=  104 RMS= 0.71595E-02                               t=     1281.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20937 E=     -119.9192866688 steps=  104 RMS= 0.65513E-02                               t=     1281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20938 E=    -119.587083782681     steps=   88 RMS= 0.74535E-02 Markov E=    -120.313981011515     t=     1281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20939 E=    -119.397975165679     steps=  150 RMS= 0.62679E-02 Markov E=    -120.313981011515     t=     1281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20940 E=    -119.308095837379     steps=  104 RMS= 0.78444E-02 Markov E=    -120.313981011515     t=     1281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20941 E=    -119.825889325878     steps=   92 RMS= 0.65577E-02 Markov E=    -120.313981011515     t=     1281.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20942 E=    -119.634477323830     steps=  125 RMS= 0.79749E-02 Markov E=    -120.313981011515     t=     1281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20943 E=    -119.855451842482     steps=  126 RMS= 0.73042E-02 Markov E=    -120.313981011515     t=     1281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20944 E=    -119.079586513906     steps=  111 RMS= 0.78182E-02 Markov E=    -120.313981011515     t=     1282.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20945 E=    -120.300885569456     steps=   86 RMS= 0.66485E-02 Markov E=    -120.313981011515     t=     1282.0
guidesymopt> initial guidesym value for identity orientation=    -20.76167767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58282057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93943996     iterations=     8 aa     0.144182        0.872706         1.49933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.40682616     iterations=     9 aa      2.37390        0.419341E-01   -0.869245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97319107     iterations=    11 aa     -1.40866        -1.72775        -1.32517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89161486     iterations=     6 aa      1.33995        0.940217E-01    0.239834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95970643     iterations=     5 aa    -0.483541        -1.36513       -0.384436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72342585     iterations=     7 aa    -0.953952        -2.79997        0.381500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.35627133     iterations=    11 aa      1.00950        0.428358       -0.848897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00739060     iterations=    27 aa    -0.199940         2.22243        -2.40585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.35627133     iterations=    12 aa     -2.30791        0.368354        -1.17371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94846641     iterations=    22 aa     -2.49163        0.586621        0.365838    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59422702     iterations=    14 aa     -1.05579       -0.466796         2.15951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66414169     iterations=     8 aa    -0.628558         1.49639        -1.47001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87728387     iterations=     8 aa     -1.58175         2.46610       -0.542386E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.38231733     iterations=    22 aa     0.553051       -0.951554         2.01802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97376740     iterations=    12 aa    -0.293062         1.96959         2.25248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.40682616     iterations=     6 aa      2.04865        0.945003       -0.449683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94366930     iterations=     9 aa      1.54201        -1.26083         1.10561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65567235     iterations=    14 aa      2.32895        0.514921        0.167750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95970643     iterations=     8 aa     -1.67499         1.09166         1.55753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.40682616     iterations=     8 aa     -1.25091         2.25165         1.20977    
guidesymopt> BEST orientation guidesym value     -21.59422702     for aa     -1.055786357       -0.4667964798         2.159511188     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3008856     RMS=    0.6648454387E-02
guidesymcheck> mean and sd:         0.4171137658        0.3061335577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4311412950        1.4311412950       -3.7129021746
guidesymcheck> mean and sd:         0.3830487396        0.2502389679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3195845124        1.5985555594       -3.2934101867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20946 E=    -120.744573677415     steps=  124 RMS= 0.49953E-02 Markov E=    -120.300885569456     t=     1282.1
guidesymopt> initial guidesym value for identity orientation=    -20.45560005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58520203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.63410092     iterations=    10 aa     -2.19949        -1.06750         1.21978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00251223     iterations=     8 aa    -0.842427       -0.222778        -1.51134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.27439547     iterations=    20 aa    -0.754812       -0.416363       -0.461820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81000066     iterations=    12 aa     -2.15357        -1.92541        0.920887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76693813     iterations=    10 aa     -2.90556       -0.395199       -0.308164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.21362962     iterations=    14 aa    -0.420761         1.26137         1.88203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00251223     iterations=     8 aa      1.87549         1.48012       -0.377307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21362962     iterations=    11 aa      1.29343       -0.586908        -2.17015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21362962     iterations=    12 aa    -0.891658         1.21536         2.38681    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.63410092     iterations=    16 aa     0.222891        -1.05837        -1.23532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21362962     iterations=     9 aa     0.452237         1.03579        0.604683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.27439547     iterations=    22 aa    -0.782897       -0.371705       -0.575738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.27439547     iterations=    10 aa    -0.977315        0.315389        -1.97215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70498267     iterations=    12 aa      2.15821        0.396880        -1.71549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27439547     iterations=     9 aa    -0.977547        0.418628        -2.13853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.27439547     iterations=     9 aa      1.97985         1.16694       -0.225730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.58520203     iterations=    12 aa      1.79728         2.37337         1.52056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72613186     iterations=    15 aa    -0.560147E-01    -1.82140        -2.28284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.58520203     iterations=    27 aa     -1.92748        -1.91974        -1.41884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65340463     iterations=    11 aa     0.177643        -1.68976       -0.241766    
guidesymopt> BEST orientation guidesym value     -21.63410092     for aa     -2.199489569        -1.067501181         1.219779401     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7445737     RMS=    0.4995291675E-02
guidesymcheck> mean and sd:         0.3876788623        0.3428209705 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3930948316        0.3620546010 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5508484346        2.0404841197       -3.2107432066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20947 E=    -120.749456628878     steps=   90 RMS= 0.63066E-02 Markov E=    -120.744573677415     t=     1282.2
guidesymopt> initial guidesym value for identity orientation=    -20.16746516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91937055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50693816     iterations=     8 aa    -0.377872        -2.02214       -0.646209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27979612     iterations=     7 aa     0.200354         1.39305        0.193818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67226178     iterations=    12 aa     -2.25101        0.232866       -0.825806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69991373     iterations=     8 aa     0.236967       -0.799694         1.53279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28607854     iterations=     8 aa      2.35704         1.08422        -1.59216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40314639     iterations=    10 aa    -0.284714       -0.202590        -1.36355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37928916     iterations=    18 aa     -1.07413         2.32650       -0.266761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28607854     iterations=     6 aa    -0.859797       -0.993228        -1.85051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46883224     iterations=    10 aa     -1.15253        -1.13746         1.10478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84905942     iterations=    12 aa      2.01506       -0.821561        0.300957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60829585     iterations=     6 aa    -0.546661       -0.876519       -0.657400E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67226178     iterations=    16 aa     -1.03734        -1.92408        0.520855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60829585     iterations=    11 aa      2.10894        0.723099       -0.833735    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91937055     iterations=    10 aa    -0.636650        0.626566        0.581982E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46883224     iterations=    11 aa     0.451487         1.97658         1.82419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50693816     iterations=     8 aa     -1.24348        0.407371         1.62741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73830082     iterations=    11 aa    -0.785901       -0.354844       -0.559737    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.46238407     iterations=    10 aa     0.416946         2.34337        -1.19305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91937055     iterations=    11 aa    -0.369379        0.831663       -0.641325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23113382     iterations=    15 aa     0.368027        -1.28701        0.755098    
guidesymopt> BEST orientation guidesym value     -21.46238407     for aa     0.4169458428         2.343370097        -1.193053017     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7494566     RMS=    0.6306603303E-02
guidesymcheck> mean and sd:         0.3864142960        0.3235130198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4664155249        1.4664155249       -3.5058289047
guidesymcheck> mean and sd:         0.3654677495        0.2831116755 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20948 E=    -120.861722243395     steps=   79 RMS= 0.76005E-02 Markov E=    -120.749456628878     t=     1282.3
guidesymopt> initial guidesym value for identity orientation=    -20.20201992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44231598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49309978     iterations=    13 aa     -1.10505         1.19710       -0.864740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65535676     iterations=     7 aa     -2.32963         1.11811        0.269658    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44231598     iterations=    16 aa     0.626833         2.33664        -1.26781    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44231598     iterations=    12 aa     0.513523       -0.935060       -0.697811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69229474     iterations=    10 aa     0.661651       -0.846158         2.05208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84661007     iterations=    10 aa    -0.228561        -2.36152        0.878022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10713390     iterations=    15 aa      1.62854        -1.54791        0.835482E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58510065     iterations=     8 aa      1.88251         2.21427       -0.175316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72326233     iterations=    19 aa      1.24633        0.765534E-01    -1.33277    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44231598     iterations=    12 aa     0.387675         2.33280        -1.17937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92343138     iterations=    14 aa    -0.136199         1.13224        -1.47788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33326619     iterations=    12 aa    -0.348609       -0.321640         1.01271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42656149     iterations=    11 aa     -1.80616       -0.279891E-01    -2.28961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49558323     iterations=     8 aa    -0.853738        -1.56526       -0.409892    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.44231598     iterations=    10 aa     -2.23437       -0.571216         1.06467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51324195     iterations=    22 aa     0.914695        -1.65942        -2.08137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65535676     iterations=    13 aa     -2.18210         1.36107        0.187499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49558323     iterations=    15 aa      1.63177        -1.28131         1.53722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72326233     iterations=     9 aa     -2.08221       -0.306246       -0.843482    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44231598     iterations=     9 aa      1.13344        0.701108         2.19295    
guidesymopt> BEST orientation guidesym value     -21.44231598     for aa      1.133436673        0.7011077381         2.192946818     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8617222     RMS=    0.7600505401E-02
guidesymcheck> mean and sd:         0.3969610677        0.3496833700 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.9965825026        1.9965825026       -3.3641934502
guidesymcheck> mean and sd:         0.4133186852        0.3402409839 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20949 E=    -119.607640643442     steps=  118 RMS= 0.67069E-02 Markov E=    -120.861722243395     t=     1282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20950 E=    -119.677529192934     steps=  130 RMS= 0.58327E-02 Markov E=    -120.861722243395     t=     1282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20951 E=    -119.662695055900     steps=   85 RMS= 0.61236E-02 Markov E=    -120.861722243395     t=     1282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20952 E=    -120.859077566759     steps=   60 RMS= 0.72217E-02 Markov E=    -120.861722243395     t=     1282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20953 E=    -120.861079886076     steps=   81 RMS= 0.70153E-02 Markov E=    -120.859077566759     t=     1282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20954 E=    -120.858781509597     steps=   77 RMS= 0.63110E-02 Markov E=    -120.861079886076     t=     1282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20955 E=    -120.505622371544     steps=   92 RMS= 0.47649E-02 Markov E=    -120.858781509597     t=     1282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20956 E=    -120.859379623868     steps=   75 RMS= 0.55519E-02 Markov E=    -120.858781509597     t=     1282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20957 E=    -120.566587288109     steps=  146 RMS= 0.68132E-02 Markov E=    -120.859379623868     t=     1282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20958 E=    -120.219384634717     steps=   67 RMS= 0.46609E-02 Markov E=    -120.859379623868     t=     1282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20959 E=    -120.106887088429     steps=   45 RMS= 0.68670E-02 Markov E=    -120.859379623868     t=     1282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20960 E=    -120.264830254023     steps=   93 RMS= 0.44218E-02 Markov E=    -120.859379623868     t=     1283.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20961 E=    -120.824561466022     steps=  154 RMS= 0.77666E-02 Markov E=    -120.859379623868     t=     1283.1
guidesymopt> initial guidesym value for identity orientation=    -20.44816584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52147172    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52147172     iterations=    11 aa     -2.24343       -0.234465        0.905107    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96307199     iterations=     9 aa    -0.977029        0.379503        -2.13207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95984137     iterations=    17 aa      1.86891        -1.31986        0.161513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54921635     iterations=    11 aa     -1.23801         1.39630       -0.873516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43851033     iterations=     7 aa      2.51085        0.921164         1.73344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96307199     iterations=    16 aa     -3.08111         1.05426         1.30699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38450619     iterations=     9 aa      1.65477        0.157477       -0.376321E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94415709     iterations=    10 aa     -2.27752        0.424042        -1.18680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58067745     iterations=    21 aa     0.406890        -2.34625        0.700698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94415709     iterations=    10 aa      1.27051       -0.563192        -2.20920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46373855     iterations=     6 aa     -2.93603        -1.01333        0.229527E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96307199     iterations=    13 aa    -0.573976       -0.618069        0.826123E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96307199     iterations=    11 aa     0.986961         2.10593        0.361699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55600424     iterations=     8 aa     0.158812        0.286301        0.288710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40784965     iterations=    11 aa     -2.00464        0.273052         1.95235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94415709     iterations=     7 aa     -2.25727        0.899320        -1.36723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96307199     iterations=    12 aa    -0.976631        0.426056        -2.20535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78170870     iterations=    17 aa     -1.70580         2.02733        -1.51972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96307199     iterations=    17 aa      2.42878       -0.883876        -1.04714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95984137     iterations=    16 aa      1.71352         2.43987         1.34841    
guidesymopt> BEST orientation guidesym value     -21.52147172     for aa     0.9156333596       -0.4870359787        0.3525285744     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8245615     RMS=    0.7766596866E-02
guidesymcheck> mean and sd:         0.3777189106        0.3144064734 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5458671163        1.5458671163       -3.3486876889
guidesymcheck> mean and sd:         0.3720434566        0.2933820156 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20962 E=    -120.385104229801     steps=   71 RMS= 0.72181E-02 Markov E=    -120.824561466022     t=     1283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20963 E=    -120.363087423182     steps=   76 RMS= 0.59461E-02 Markov E=    -120.824561466022     t=     1283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20964 E=    -120.150780089596     steps=   66 RMS= 0.71818E-02 Markov E=    -120.824561466022     t=     1283.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20965 E=    -120.825461443469     steps=   66 RMS= 0.58717E-02 Markov E=    -120.824561466022     t=     1283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20966 E=    -120.141489200739     steps=  149 RMS= 0.77294E-02 Markov E=    -120.825461443469     t=     1283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20967 E=    -119.382006073098     steps=  108 RMS= 0.70140E-02 Markov E=    -120.825461443469     t=     1283.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20968 E=    -121.042366194360     steps=  127 RMS= 0.34685E-02 Markov E=    -120.825461443469     t=     1283.5
guidesymopt> initial guidesym value for identity orientation=    -20.44910178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16353583    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50613121     iterations=    10 aa     -2.22579        0.114560        0.717881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46699491     iterations=    11 aa     -1.81186       -0.257116        0.874060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48812355     iterations=    12 aa     0.653138         2.94717       -0.429808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48812355     iterations=    19 aa     0.290945        0.271092         2.54627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44792158     iterations=    12 aa    -0.420755         1.91677       -0.111577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68079776     iterations=    12 aa     -1.18297       -0.996248        0.923908    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.50613121     iterations=     8 aa     -2.13005        0.487151        0.525764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50613121     iterations=     9 aa     -1.12534         1.84964       -0.402289    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50613121     iterations=    13 aa     -1.44187         1.58574       -0.180527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61384872     iterations=    10 aa     0.563253         1.67062       -0.292619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07845101     iterations=    11 aa     0.957017        0.564630       -0.555961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44792158     iterations=     7 aa    -0.783418         1.80044        0.143655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19685187     iterations=     9 aa    -0.745196E-01     1.37078        -2.61730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23885043     iterations=    11 aa    -0.411283       -0.659632         1.64147    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.50613121     iterations=    14 aa      1.01383       -0.222082        0.844975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07845101     iterations=    16 aa    -0.169239E-01     1.19224         1.32172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19685187     iterations=     9 aa    -0.957504       -0.136211        0.353800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19685187     iterations=     8 aa      1.43670         1.92893         1.04285    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16353583     iterations=    10 aa     -1.11751        -2.39537        -1.15567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44792158     iterations=    15 aa     -1.14770         1.61812        0.413037    
guidesymopt> BEST orientation guidesym value     -21.50613121     for aa     -2.225787885        0.1145596323        0.7178814566     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0423662     RMS=    0.3468464999E-02
guidesymcheck> mean and sd:         0.3661180751        0.2721635591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3809294709        0.2910473383 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20969 E=    -120.006079290537     steps=   87 RMS= 0.70637E-02 Markov E=    -121.042366194360     t=     1283.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20970 E=    -120.043804340294     steps=  155 RMS= 0.67352E-02 Markov E=    -121.042366194360     t=     1283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20971 E=    -120.426696541341     steps=   96 RMS= 0.74330E-02 Markov E=    -121.042366194360     t=     1283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20972 E=    -121.030070097283     steps=   97 RMS= 0.72791E-02 Markov E=    -121.042366194360     t=     1283.7
guidesymopt> initial guidesym value for identity orientation=    -20.44270139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43780852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10946556     iterations=     8 aa      1.60940        -1.63856       -0.442381E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57278278     iterations=    13 aa     0.525148         1.92330         1.67427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33413945     iterations=     9 aa     0.798045       -0.745987         1.54082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10946556     iterations=    20 aa    -0.395968        0.764614       -0.641086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41579436     iterations=    14 aa      1.13990       -0.732971       -0.550827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04956099     iterations=    14 aa      1.76617        -1.91780         1.56301    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43780852     iterations=     7 aa     -1.91029        0.948768        0.257407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89907394     iterations=    13 aa    -0.427536       -0.715680        0.332199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10946556     iterations=    19 aa     0.418691        -2.35042       -0.643755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47098521     iterations=    15 aa     -1.92730        0.444780E-01    -2.29892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89907394     iterations=    17 aa    -0.839833       -0.243671        -1.07762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22943344     iterations=    12 aa      2.46391       -0.637075E-01   -0.164479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10946556     iterations=    13 aa    -0.734070        0.431976        0.412637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57278278     iterations=    20 aa    -0.209966        -1.89247         2.01960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55554686     iterations=     9 aa     0.244621        0.231581         1.18400    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43780852     iterations=    14 aa     -1.54276         1.45923       -0.936894E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04956099     iterations=    19 aa     0.435995        -2.21796         1.08496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04956099     iterations=    11 aa     -1.74112        -1.12653       -0.331737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10946556     iterations=     7 aa    -0.298011E-01    0.933688        -1.47168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42705407     iterations=     8 aa    -0.999726        -1.35365        -1.16322    
guidesymopt> BEST orientation guidesym value     -21.43780852     for aa     0.9727533959       -0.3576716928        0.5941742116     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0300701     RMS=    0.7279079924E-02
guidesymcheck> mean and sd:         0.3835755731        0.2925868775 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3758018534        0.2844046393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20973 E=    -119.371568510132     steps=   61 RMS= 0.74728E-02 Markov E=    -121.030070097283     t=     1283.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20974 E=    -119.921147383812     steps=  113 RMS= 0.67127E-02 Markov E=    -121.030070097283     t=     1283.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20975 E=    -120.463726965724     steps=  102 RMS= 0.62876E-02 Markov E=    -121.030070097283     t=     1283.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20976 E=    -121.259753843239     steps=   80 RMS= 0.69497E-02 Markov E=    -121.030070097283     t=     1284.0
guidesymopt> initial guidesym value for identity orientation=    -20.31100594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15368462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57264371     iterations=     8 aa     0.533281        -1.42614        -1.58596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15413867     iterations=     9 aa      1.27499       -0.162723        -1.72697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10844886     iterations=    13 aa     -1.02831       -0.166450         2.08342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10844886     iterations=     8 aa      2.51134         1.01403         1.18969    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15413867     iterations=    10 aa     0.270403        -2.18689         1.01512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41626395     iterations=     9 aa    -0.629164       -0.893309       -0.956382E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31038216     iterations=     9 aa     0.370009        -2.19849        -1.70145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67536521     iterations=     8 aa     0.961359        -1.64861       -0.231560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82342229     iterations=     7 aa     0.805951        -1.00101         2.81533    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19872877     iterations=     9 aa     -2.10720        0.510164        0.510582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10844886     iterations=     8 aa      2.46273       -0.187251        0.862220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36425918     iterations=    10 aa      2.10927        0.492430         2.35698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48097365     iterations=     8 aa     -1.20408       -0.682101        0.448266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56147921     iterations=    19 aa     -1.85974        -2.24011        0.543917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15413867     iterations=    10 aa      1.00151        0.523769       -0.662151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57264371     iterations=    16 aa     -1.71798       -0.905104         1.02913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82342229     iterations=     9 aa     0.985284         2.10697        0.442255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15368462     iterations=    17 aa    -0.286537        0.980991       -0.842102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15368462     iterations=    12 aa     -1.40851        -2.15842        -1.34659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65927085     iterations=    24 aa     -2.01708        0.513223E-01   -0.543411    
guidesymopt> BEST orientation guidesym value     -21.19872877     for aa     -2.107198919        0.5101635623        0.5105815958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2597538     RMS=    0.6949739641E-02
guidesymcheck> mean and sd:         0.4200976066        0.2917805388 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4034256168        0.2657291348 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3664580118        2.3526320194       -2.8527933999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20977 E=    -120.875060680614     steps=  149 RMS= 0.75279E-02 Markov E=    -121.259753843239     t=     1284.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20978 E=    -120.373906651615     steps=  104 RMS= 0.60855E-02 Markov E=    -121.259753843239     t=     1284.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20979 E=    -121.384462521199     steps=   98 RMS= 0.75409E-02 Markov E=    -121.259753843239     t=     1284.2
guidesymopt> initial guidesym value for identity orientation=    -20.39299977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10971010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18052110     iterations=     9 aa     0.745189       -0.661268       -0.974550E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18052110     iterations=     8 aa    -0.244324        -1.18481        -1.98485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38197503     iterations=    10 aa     -1.38930        -1.22647       -0.967859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62486485     iterations=     9 aa     0.358102        0.232589         1.83324    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31244025     iterations=    14 aa     -1.81419         2.14128        -1.70515    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31244025     iterations=    20 aa     -1.88038        0.769568         3.11997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18052110     iterations=    13 aa    -0.875500         2.01884       -0.561923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18052110     iterations=     9 aa    -0.344338         2.24882       -0.839608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60024788     iterations=    13 aa      1.05414        -1.71406        -1.67148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60024788     iterations=    11 aa     -1.32964       -0.666398        0.506197    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31244025     iterations=     9 aa     -1.14679        -1.69394        0.170564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62059259     iterations=    25 aa     -2.58901        -1.25793        0.258895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45088320     iterations=     8 aa      1.61498        0.403109         2.45802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10291172     iterations=    11 aa     0.231962        0.924415        -1.57246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62486485     iterations=    24 aa     0.423475        -3.24008        0.539888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11795654     iterations=    17 aa      1.52962        -1.52539        0.665018E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49924365     iterations=    10 aa     0.706209         2.17346        -1.83889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56405296     iterations=    11 aa     -1.29356        -1.58167        -1.35659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62059259     iterations=     9 aa     0.195163        0.350941         2.43035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62059259     iterations=    15 aa     0.281974        0.190091         1.50155    
guidesymopt> BEST orientation guidesym value     -21.31244025     for aa     -1.814191422         2.141283832        -1.705153690     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3844625     RMS=    0.7540863873E-02
guidesymcheck> mean and sd:         0.3969964786        0.3109718069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316928998        0.3823985419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6084309570        1.6360478258       -3.4146685132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20980 E=    -120.825160560788     steps=  149 RMS= 0.43599E-02 Markov E=    -121.384462521199     t=     1284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20981 E=    -120.312368116671     steps=   69 RMS= 0.56316E-02 Markov E=    -121.384462521199     t=     1284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20982 E=    -120.919631832671     steps=  109 RMS= 0.39652E-02 Markov E=    -121.384462521199     t=     1284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20983 E=    -121.092001399579     steps=   81 RMS= 0.78684E-02 Markov E=    -121.384462521199     t=     1284.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20984 E=    -121.366423308116     steps=   73 RMS= 0.70105E-02 Markov E=    -121.384462521199     t=     1284.5
guidesymopt> initial guidesym value for identity orientation=    -20.42100467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33462053    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33462053     iterations=    10 aa    -0.506921        0.879199       -0.391905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33462053     iterations=    18 aa     0.730105         1.11751        -2.34338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96859244     iterations=    13 aa     0.987422        -3.00824        -1.36499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.32180321     iterations=    10 aa     -1.55857        -1.31702       -0.169263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81471950     iterations=    12 aa    -0.668765       -0.256092        -1.20208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56016624     iterations=     7 aa    -0.547431        -1.71565         2.21245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58944939     iterations=     7 aa      1.50528         2.76641       -0.702845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56812794     iterations=     9 aa     0.284154         1.58595       -0.378738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58160937     iterations=     9 aa     0.213295        0.258486         1.70911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56016624     iterations=    18 aa     -1.14935        0.791432       -0.804773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96859244     iterations=    13 aa    -0.268147       -0.875208         1.09172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96859244     iterations=    11 aa    -0.517979       -0.705580        0.465522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54623607     iterations=     7 aa     0.375183         2.83766        0.178684E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38344870     iterations=    12 aa     -1.31762        0.960416         1.67630    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33462053     iterations=    10 aa     0.131797        -2.23682       -0.775453    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33462053     iterations=    12 aa     -1.03845        -2.23544        -1.25242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96859244     iterations=    15 aa      2.16380        0.781515       -0.357308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54623607     iterations=     9 aa     0.951051E-01   -0.275841         1.00889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81471950     iterations=     8 aa    -0.715184       -0.176616        -1.43799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.32180321     iterations=    10 aa     0.943287E-01     1.17684         1.16507    
guidesymopt> BEST orientation guidesym value     -21.33462053     for aa    -0.5069210868        0.8791993911       -0.3919049565     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3664233     RMS=    0.7010542638E-02
guidesymcheck> mean and sd:         0.4379169241        0.3169936747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5515373742        1.5515373742       -3.6011910348
guidesymcheck> mean and sd:         0.4186853979        0.2756416286 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20985 E=    -119.964717063270     steps=  107 RMS= 0.72210E-02 Markov E=    -121.366423308116     t=     1284.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20986 E=    -120.103584442952     steps=   96 RMS= 0.69649E-02 Markov E=    -121.366423308116     t=     1284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20987 E=    -120.216490520647     steps=  105 RMS= 0.73102E-02 Markov E=    -121.366423308116     t=     1284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20988 E=    -121.323175120690     steps=  107 RMS= 0.70027E-02 Markov E=    -121.366423308116     t=     1284.8
guidesymopt> initial guidesym value for identity orientation=    -20.34352863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51879456    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61635325     iterations=    15 aa    -0.117869         2.20103        -1.65894    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11390218     iterations=    17 aa     0.746148         1.44255         3.13056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51617303     iterations=     6 aa    -0.454439         1.25435       -0.110517E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51617303     iterations=     8 aa      1.92817       -0.579414         1.26598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95605303     iterations=    19 aa     -1.01046        0.488930        -1.95435    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61635325     iterations=    16 aa     -1.82347       -0.119222        0.459445    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49075150     iterations=    26 aa    -0.832568        0.568495        0.466877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95605303     iterations=    26 aa    -0.878810       -0.339839       -0.462000    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.49075150     iterations=    11 aa      2.34683        0.239282         1.05014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91056893     iterations=    21 aa    -0.347894         1.23552         2.04543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15623066     iterations=    10 aa     0.519054        -2.58622        -1.35504    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.49075150     iterations=    13 aa    -0.347831        0.958116       -0.673356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91056893     iterations=     9 aa    -0.612023        -2.09490        0.695240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48700455     iterations=     5 aa    -0.702608         1.49005        0.574360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52599227     iterations=     9 aa     -1.41130         2.33235       -0.378038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91056893     iterations=    15 aa    -0.357588         1.23635         2.05741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11390218     iterations=    13 aa     -2.26922        -1.05498         1.14614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50230102     iterations=     7 aa     0.955114         1.24576         1.15092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51879456     iterations=     7 aa     0.247298        0.219698         1.40697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61635325     iterations=    16 aa     -1.60706        -1.18053         1.22713    
guidesymopt> BEST orientation guidesym value     -21.49075150     for aa    -0.8325677241        0.5684947929        0.4668769309     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3231751     RMS=    0.7002740893E-02
guidesymcheck> mean and sd:         0.3891806385        0.3272011503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7615316256        1.7615316256       -3.6881221496
guidesymcheck> mean and sd:         0.3967471489        0.3383070944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8638646689        2.1759523077       -3.6615522868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20989 E=    -121.323642525685     steps=   57 RMS= 0.74368E-02 Markov E=    -121.323175120690     t=     1284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20990 E=    -120.828889886227     steps=   83 RMS= 0.65593E-02 Markov E=    -121.323642525685     t=     1284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20991 E=    -121.286474292922     steps=   66 RMS= 0.55290E-02 Markov E=    -121.323642525685     t=     1285.0
guidesymopt> initial guidesym value for identity orientation=    -20.22552787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92812029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02224651     iterations=    18 aa      2.31132       -0.524641       -0.885557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02224651     iterations=    12 aa    -0.999199        0.555460        -2.04645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49285059     iterations=     8 aa      1.68617        0.300538         2.33370    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10233067     iterations=     9 aa     0.314348       -0.912005        -1.01216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30548062     iterations=     9 aa    -0.192654         1.64140       -0.401251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35100410     iterations=     9 aa     -2.73746       -0.848612       -0.170885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46292030     iterations=     9 aa     0.471095        0.322917         1.91502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92812029     iterations=    10 aa     -1.12798        -2.01421        0.305898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92812029     iterations=    27 aa     0.112666        0.911707         1.27844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51261956     iterations=    12 aa     -1.44230        0.633688       -0.787947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92812029     iterations=    16 aa     -2.29367       -0.526009       -0.547955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92812029     iterations=    15 aa     -2.26515       -0.606274       -0.512689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35100410     iterations=     9 aa     0.297476        0.738731E-01   -0.931900    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17141574     iterations=    16 aa     0.504856         3.23117         1.62344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50378339     iterations=     8 aa     0.207251        -1.44500        0.497111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46944906     iterations=    14 aa     0.884085         1.65102        0.246303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49209000     iterations=    23 aa     -1.45171        0.856830         1.43863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02224651     iterations=     7 aa    -0.839081       -0.414308       -0.287447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02224651     iterations=     7 aa      1.71510         1.39435        0.764478E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46944906     iterations=    12 aa     0.496491        -1.40275         1.69956    
guidesymopt> BEST orientation guidesym value     -21.17141574     for aa     0.5048564091         3.231165501         1.623441252     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2864743     RMS=    0.5529022047E-02
guidesymcheck> mean and sd:         0.4403910035        0.3744799324 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6048983515        1.6048983515       -3.6135420177
guidesymcheck> mean and sd:         0.4412738390        0.3690606754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5926985907        3.1975969422       -3.6135420177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20992 E=    -121.221521095483     steps=   76 RMS= 0.72730E-02 Markov E=    -121.286474292922     t=     1285.0
guidesymopt> initial guidesym value for identity orientation=    -20.41210290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06646053    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06646053     iterations=    13 aa     -1.96933         2.15598         1.48274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04316827     iterations=    10 aa      1.33178        -2.25107         1.45348    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44017512     iterations=     7 aa      1.54288        -1.44015        0.114909    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44017512     iterations=     9 aa    -0.666001        0.789909       -0.424303E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04316827     iterations=    12 aa    -0.325720         1.22049         2.04561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43533785     iterations=     9 aa    -0.300955        -1.82777       -0.730716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51350051     iterations=     8 aa    -0.960207E-01     1.62903       -0.501917E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43533785     iterations=     7 aa     0.675462        -1.65922        0.497814E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17680992     iterations=    12 aa    -0.445739         1.03548        -1.97803    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44017512     iterations=    11 aa     -1.21948       -0.408516         2.08498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04316827     iterations=    13 aa     -1.98875       -0.787840       -0.366760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06646053     iterations=    10 aa      1.19294         1.88612        0.459787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55545153     iterations=     7 aa     0.524236        -1.37692        0.869977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38241335     iterations=     7 aa    -0.559536        -1.13113        -1.71932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54452065     iterations=     7 aa    -0.402330         2.34324        -2.23393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54452065     iterations=    11 aa      1.46161       -0.702984        -1.11611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18075738     iterations=    14 aa     0.713960       -0.556506        0.839847E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64139909     iterations=    13 aa    -0.751355       -0.567452E-01    -1.23473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04316827     iterations=     8 aa    -0.333363        -2.21817        0.845354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65639456     iterations=    14 aa     -1.04704        -1.99619         1.74842    
guidesymopt> BEST orientation guidesym value     -21.44017512     for aa     -1.219481718       -0.4085160908         2.084981013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2215211     RMS=    0.7272962587E-02
guidesymcheck> mean and sd:         0.3903246327        0.3223093741 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.3601681511        1.3601681511       -3.6488664639
      58        1.7071720102        1.7071720102       -3.7237349662
guidesymcheck> suggest replacing atom       58 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20993 E=     -120.1423460624 steps=   52 RMS= 0.79007E-02                               t=     1285.1
guidesymcheck> suggest replacing atom       31 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20994 E=     -120.5310390934 steps=   71 RMS= 0.61469E-02                               t=     1285.1
guidesymcheck> mean and sd:         0.3989256980        0.3175668505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7002724908        2.1690443130       -3.6656637029
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      20995 E=    -120.489916636236     steps=   87 RMS= 0.67300E-02 Markov E=    -121.221521095483     t=     1285.2
guidesymopt> initial guidesym value for identity orientation=    -20.44812867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55849471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16417793     iterations=    14 aa     -1.71014       -0.167464         1.01986    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72564043     iterations=     8 aa     0.378191         1.03078        0.805074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70608569     iterations=     8 aa     -1.37084        0.636374       -0.830642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35926744     iterations=     7 aa    -0.564141        0.621424        -1.74733    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24330496     iterations=     9 aa    -0.838712        0.555171        0.433470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24652717     iterations=    14 aa     0.490508         1.05939         2.33512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51991301     iterations=    25 aa     0.414876       -0.158443        0.246079E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61672224     iterations=    11 aa      2.09662       -0.298595         1.79467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.22362187     iterations=    27 aa     0.457904         2.25654        0.699718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72564043     iterations=    10 aa     -2.05420       -0.579113       -0.600250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41644769     iterations=    10 aa    -0.257127        0.826455        0.859879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72564043     iterations=     8 aa      1.19518       -0.130069        -1.57419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35925709     iterations=    11 aa    -0.763327        0.977105       -0.967265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59625687     iterations=    10 aa     -1.96996         1.46739        -1.27380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05421265     iterations=     9 aa    -0.482671         2.26922       -0.693497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58779245     iterations=    10 aa     -1.29564         1.20815       -0.883418    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22362187     iterations=     8 aa    -0.832558         2.39516         1.18306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22362187     iterations=    11 aa      2.14807        0.662911       -0.466880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.22362187     iterations=    10 aa    -0.680154       -0.640521        0.585157E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29439837     iterations=     9 aa    -0.591452        0.261974         2.08464    
guidesymopt> BEST orientation guidesym value     -21.24330496     for aa    -0.8387124564        0.5551711162        0.4334700856     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4899166     RMS=    0.6730032302E-02
guidesymcheck> mean and sd:         0.4336911617        0.3542284859 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6239169935        1.6239169935       -3.5460300834
       6        1.7323159431        1.7323159431       -3.7538723215
guidesymcheck> suggest replacing atom        6 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20996 E=     -120.3197806793 steps=  101 RMS= 0.64365E-02                               t=     1285.3
guidesymcheck> suggest replacing atom        4 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20997 E=     -119.6090591333 steps=  110 RMS= 0.58605E-02                               t=     1285.3
guidesymcheck> mean and sd:         0.4359506982        0.3621548420 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7101109250        2.3508552118       -3.8069443116
      14        1.9968096042        2.5950623328       -3.8311262514
guidesymcheck> suggest replacing atom       14 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20998 E=     -120.4906219211 steps=   60 RMS= 0.75986E-02                               t=     1285.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      20999 E=     -119.0430421649 steps=   83 RMS= 0.57490E-02                               t=     1285.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21000 E=    -119.300616195733     steps=  183 RMS= 0.70423E-02 Markov E=    -120.489916636236     t=     1285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21001 E=    -120.142745253248     steps=   69 RMS= 0.77412E-02 Markov E=    -120.489916636236     t=     1285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21002 E=    -119.564319950898     steps=  115 RMS= 0.56579E-02 Markov E=    -120.489916636236     t=     1285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21003 E=    -120.804708630621     steps=  176 RMS= 0.72003E-02 Markov E=    -120.489916636236     t=     1285.7
guidesymopt> initial guidesym value for identity orientation=    -20.51185322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53154162    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74011940     iterations=    13 aa     -1.51045         2.58344        -1.59460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49048663     iterations=    13 aa     -2.51790        -1.40733        0.481478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38520736     iterations=    13 aa    -0.781897       -0.575500        -1.65707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64732064     iterations=     9 aa      1.73632        0.629659        -2.12599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26141487     iterations=    11 aa    -0.869557         1.22276         1.67228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69087543     iterations=     6 aa      2.26495         1.17107       -0.494921    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09259492     iterations=     7 aa     -2.26683        0.550624        0.574143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51044959     iterations=    13 aa     -1.83663        -2.18145       -0.179494E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10777138     iterations=    19 aa      1.10169         1.91189        0.348686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43316945     iterations=     5 aa    -0.965210        0.546762         2.72772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76994090     iterations=    10 aa    -0.415329        -2.41462         2.04686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53154162     iterations=     8 aa    -0.184619E-01    0.381294E-01     1.46473    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10777138     iterations=    12 aa     -1.06874        0.133414        -1.57767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43316945     iterations=     8 aa     0.872717        -2.34073        0.700367    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36695809     iterations=    15 aa     0.855791        -1.98188       -0.350102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10777138     iterations=    17 aa    -0.820867       -0.501709       -0.349934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09259492     iterations=    12 aa     0.921438       -0.151247         1.17083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31379117     iterations=    11 aa      1.49402        -2.12554       -0.863703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51716421     iterations=    13 aa    -0.548985E-01    0.413373        -1.03834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61946265     iterations=    18 aa    -0.911484        -1.16957         1.22397    
guidesymopt> BEST orientation guidesym value     -21.36695809     for aa     0.8557912376        -1.981875214       -0.3501015596     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8047086     RMS=    0.7200322794E-02
guidesymcheck> mean and sd:         0.4188755630        0.3442944832 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      14        1.4615740931        1.4615740931       -3.7063190390
      25        1.4667855296        1.4667855296       -3.2972760363
      55        1.5390467357        1.5390467357       -3.8076526897
guidesymcheck> suggest replacing atom       55 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21004 E=     -118.5815660005 steps=   71 RMS= 0.68752E-02                               t=     1285.8
guidesymcheck> suggest replacing atom       14 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21005 E=     -120.3250380946 steps=   92 RMS= 0.64153E-02                               t=     1285.8
guidesymcheck> mean and sd:         0.4095142109        0.3238411671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5353924610        3.0021779906       -3.0187440902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21006 E=    -120.237802827382     steps=  105 RMS= 0.53775E-02 Markov E=    -120.804708630621     t=     1285.9
guidesymopt> initial guidesym value for identity orientation=    -20.34020739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23671130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88251017     iterations=    13 aa     0.840510        -2.33008         1.32023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48274918     iterations=    11 aa     0.990393E-01    0.272938         1.04660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43135001     iterations=    11 aa     0.182289         1.81530       -0.544425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33783306     iterations=    14 aa    -0.234940        0.166162        0.184138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45230658     iterations=     7 aa     0.830031         1.01044        0.932301    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23671130     iterations=    11 aa      2.32605        0.577932         1.25127    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23671130     iterations=    11 aa     -1.20196        -1.05840         2.76351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24386730     iterations=    11 aa    -0.230747E-01    0.669045        0.905211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35092558     iterations=    12 aa    -0.473089E-01    0.397200E-01    -2.89379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20854047     iterations=    12 aa     0.522436       -0.692262         1.17926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88251017     iterations=    18 aa     -2.25292        0.396302       -0.986060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04377572     iterations=    26 aa     -2.40946       -0.315369        0.887147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82923088     iterations=    13 aa      1.04142        -2.22876         1.17153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82923088     iterations=    18 aa     0.545193        0.810624        0.155350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04377572     iterations=    12 aa     -1.98925        -1.98212         1.33140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98732792     iterations=    23 aa    -0.176397       -0.932752        0.798719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37313446     iterations=     9 aa     0.138575        -1.92901        -2.02679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53388361     iterations=     8 aa      1.05428       -0.777549       -0.578238    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23671130     iterations=    12 aa    -0.197613         1.07522       -0.921166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41406597     iterations=     6 aa     -2.78266       -0.718977        0.393604    
guidesymopt> BEST orientation guidesym value     -21.23671130     for aa     -1.201957036        -1.058403395         2.763509047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2378028     RMS=    0.5377510875E-02
guidesymcheck> mean and sd:         0.4086987346        0.3475845071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4924768281        1.4924768281       -3.3294617788
guidesymcheck> mean and sd:         0.4048336666        0.3231030947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21007 E=    -121.018571444497     steps=  108 RMS= 0.61789E-02 Markov E=    -120.237802827382     t=     1286.0
guidesymopt> initial guidesym value for identity orientation=    -20.28304531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74062584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34175172     iterations=    15 aa    -0.755634E-01   -0.477500E-01     2.39255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22286913     iterations=     8 aa    -0.497143       -0.881329        -1.24641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21676181     iterations=    10 aa      2.09302        -1.98684       -0.563590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26148860     iterations=     8 aa     0.919243        -1.15145        0.969038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34175172     iterations=     9 aa    -0.758633E-01   -0.456183E-01     2.34825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39599063     iterations=    13 aa      1.22112        0.770851         1.35617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21676181     iterations=    17 aa    -0.430025        0.223355        -1.58367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57341024     iterations=    17 aa     0.318513         1.00133        0.880919    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76540451     iterations=    15 aa    -0.707646       -0.586314       -0.429060    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76540451     iterations=    17 aa     -1.00603       -0.113215        -1.49725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21676181     iterations=     6 aa      2.69772       -0.527288       -0.301311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34175172     iterations=    10 aa     0.618677E-01    0.881854E-01    -3.09667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57341024     iterations=    23 aa     0.698325        0.734243        0.574653E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57341024     iterations=    15 aa      1.15032       -0.186872        -1.69619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12299192     iterations=     8 aa    -0.327797         1.23002        0.701232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21676181     iterations=     6 aa    -0.265185       -0.381836         1.25290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57341024     iterations=     8 aa     -1.57892        -1.42800       -0.516550E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53256650     iterations=     8 aa     -2.16798        0.359738        0.514408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74062584     iterations=     8 aa    -0.105676         1.15465        -1.03582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57341024     iterations=    22 aa      1.11547       -0.909359        -2.57865    
guidesymopt> BEST orientation guidesym value     -20.76540451     for aa    -0.7076461890       -0.5863144385       -0.4290595344     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0185714     RMS=    0.6178902635E-02
guidesymcheck> mean and sd:         0.4565024134        0.2930128344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4199799569        1.4199799569       -3.7770993287
guidesymcheck> mean and sd:         0.4745293287        0.3615443513 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.6793703994        3.0993503564       -3.7770993287
      17        1.8277921324        2.3828597552       -3.8418502394
guidesymcheck> suggest replacing atom       17 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21008 E=     -119.9487443251 steps=   60 RMS= 0.65059E-02                               t=     1286.1
guidesymcheck> suggest replacing atom        4 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21009 E=     -119.5629876603 steps=   58 RMS= 0.63241E-02                               t=     1286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21010 E=    -120.662273506270     steps=  107 RMS= 0.67162E-02 Markov E=    -121.018571444497     t=     1286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21011 E=    -119.938550005189     steps=  156 RMS= 0.72974E-02 Markov E=    -121.018571444497     t=     1286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21012 E=    -119.635409587253     steps=  141 RMS= 0.77326E-02 Markov E=    -121.018571444497     t=     1286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21013 E=    -120.913056910554     steps=   79 RMS= 0.63972E-02 Markov E=    -121.018571444497     t=     1286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21014 E=    -121.060778027084     steps=  127 RMS= 0.69911E-02 Markov E=    -121.018571444497     t=     1286.4
guidesymopt> initial guidesym value for identity orientation=    -20.29049986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34572596    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52995015     iterations=    17 aa     0.657705        0.702191       -0.462302E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83401433     iterations=    11 aa     -1.64117        -2.41579         1.44628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15739374     iterations=    11 aa    -0.382807        -1.61677        -2.35889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71578583     iterations=    21 aa    -0.920437       -0.363808       -0.973704    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83401433     iterations=    12 aa     -2.30184        -1.04044         1.15329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46162711     iterations=    12 aa     0.288279       -0.682146         1.68770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20470074     iterations=     9 aa     0.191824       -0.914073        0.855931E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25888191     iterations=     7 aa     0.583225        -1.62197        0.195276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05970422     iterations=    12 aa      1.75817       -0.108802         2.16696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25888191     iterations=     8 aa      1.48252        0.953082        -1.91683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77052070     iterations=     9 aa     -1.36604        -1.91620        0.848030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07936861     iterations=     8 aa      2.75266       -0.444432        0.670698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65888450     iterations=     6 aa     -1.31647       -0.908536         2.55549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71578583     iterations=    10 aa    -0.707981       -0.635826       -0.319769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65888450     iterations=    28 aa     -1.33339       -0.743101         2.41018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65888450     iterations=     9 aa      2.25070        0.946878         1.46448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65888450     iterations=     9 aa      2.22656         1.11005         1.51670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65888450     iterations=     5 aa      1.74671        -1.07726        0.426376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71578583     iterations=    14 aa    -0.986229       -0.242286        -1.22116    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83401433     iterations=     9 aa     0.860846       -0.379848        0.579746    
guidesymopt> BEST orientation guidesym value     -20.83401433     for aa     -2.301841237        -1.040444919         1.153292072     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0607780     RMS=    0.6991134668E-02
guidesymcheck> mean and sd:         0.4467856811        0.3411143924 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370116705        0.3739638555 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0334553358        2.9179635557       -3.6812882241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21015 E=    -120.528935863828     steps=   78 RMS= 0.63999E-02 Markov E=    -121.060778027084     t=     1286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21016 E=    -120.958469585315     steps=   63 RMS= 0.56903E-02 Markov E=    -121.060778027084     t=     1286.6
guidesymopt> initial guidesym value for identity orientation=    -20.33049975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69010159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06712552     iterations=     9 aa      1.50931        -2.14352        0.197519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66059637     iterations=    24 aa     0.685463         2.10688        0.410274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18990976     iterations=     8 aa      1.96004        -1.27277        -1.91018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27139751     iterations=     8 aa     0.530301        -1.31911        -1.46076    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90654661     iterations=    11 aa     0.538056       -0.740383       -0.365230    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90392894     iterations=    10 aa     -1.62033        -1.73946       -0.799260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55036783     iterations=    13 aa      1.06156        0.120322        -1.39795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07335398     iterations=     8 aa     -1.40534        -1.12005         2.08847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18929320     iterations=    12 aa      2.58802        -1.77676        0.809108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63111468     iterations=    29 aa    -0.980750        0.767860        -2.50664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55036783     iterations=    19 aa     0.597553        -2.30125         1.02144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19489570     iterations=     8 aa     0.997878        -1.40457         1.14758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21454167     iterations=     9 aa    -0.546997       -0.851151        -1.36249    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90654661     iterations=    10 aa     -2.10583        0.827791        0.401598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41056149     iterations=    10 aa      1.45711        0.921159        -1.89918    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90654661     iterations=    16 aa     -1.33056       -0.890292        -3.18345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21454167     iterations=    17 aa     -1.06173         1.97007        0.359023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21454167     iterations=    15 aa     -1.78494         1.49375        0.755442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69010159     iterations=    14 aa     -1.25243        0.488611E-01     1.49620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55036783     iterations=    13 aa    -0.526186         1.08223         2.07021    
guidesymopt> BEST orientation guidesym value     -20.90654661     for aa     -1.330563059       -0.8902917623        -3.183451925     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9584696     RMS=    0.5690265883E-02
guidesymcheck> mean and sd:         0.3951047169        0.3108642406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6121030650        1.6121030650       -3.7078441159
guidesymcheck> mean and sd:         0.4185382773        0.3160894304 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21017 E=    -119.923531282594     steps=  113 RMS= 0.66644E-02 Markov E=    -120.958469585315     t=     1286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21018 E=    -119.651570254898     steps=   58 RMS= 0.71936E-02 Markov E=    -120.958469585315     t=     1286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21019 E=    -121.031555697902     steps=  100 RMS= 0.59968E-02 Markov E=    -120.958469585315     t=     1286.7
guidesymopt> initial guidesym value for identity orientation=    -20.24278487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02426874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52397836     iterations=    11 aa    -0.571117E-01    0.233622       -0.298901    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02426874     iterations=    12 aa      2.16931       -0.221918        0.969784    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02426874     iterations=    19 aa     -1.20832        0.157795         1.36474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52397836     iterations=    10 aa     -1.82128        -2.38966       -0.312132    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15754351     iterations=     7 aa    -0.848345        0.188645       -0.215112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59929252     iterations=    19 aa     -2.18178         1.81035        -1.49227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59929252     iterations=    15 aa     0.655692E-02    -2.26137        0.701679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01253365     iterations=    25 aa    -0.895291       -0.993580        -2.84206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36272518     iterations=     7 aa    -0.679940         1.23196        0.636794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59929252     iterations=    14 aa     -2.43209        0.667893        -1.24621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83156807     iterations=    14 aa      1.86060         1.17397       -0.354933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59929252     iterations=    28 aa     0.314712        0.933017        0.552653    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02426874     iterations=    12 aa     -2.19172        -1.59057        -1.68117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19253817     iterations=    10 aa      1.05996        -2.22549        -1.70285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26619936     iterations=    12 aa     0.461320         1.83922         2.46112    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02426874     iterations=    24 aa     -2.14994        -1.61945        -1.67200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16497887     iterations=    12 aa      1.58991       -0.681123        0.284021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01253365     iterations=    19 aa     -1.00631       -0.967129        -2.95830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01253365     iterations=    11 aa    -0.319080        -1.03846        -2.09295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52397836     iterations=    10 aa     0.743545         3.24499        0.231274    
guidesymopt> BEST orientation guidesym value     -21.02426874     for aa      2.169306429       -0.2219177387        0.9697839289     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0315557     RMS=    0.5996787052E-02
guidesymcheck> mean and sd:         0.4577439183        0.4535632973 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.1693628256        2.1693628256       -2.8301554729
guidesymcheck> mean and sd:         0.4477386946        0.4058906112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7221631506        2.1116027909       -3.4692915736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21020 E=    -121.025606653692     steps=   52 RMS= 0.75433E-02 Markov E=    -121.031555697902     t=     1286.8
guidesymopt> initial guidesym value for identity orientation=    -20.25976957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12062579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20802670     iterations=     6 aa     0.470742         2.77835         1.26397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82413332     iterations=     9 aa     -1.14468        0.409548        -2.23252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59214456     iterations=    12 aa     0.227190        0.150194       -0.187030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25023768     iterations=    15 aa      1.28606       -0.382277        0.410517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75343729     iterations=    14 aa     0.971579        0.350200        -1.03491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82413332     iterations=     8 aa    -0.854023       -0.464324       -0.720925    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37424368     iterations=     7 aa      1.13849        -1.40213        0.796229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59214456     iterations=     8 aa     0.290865       -0.248115        -2.74595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06355996     iterations=     7 aa     -1.89754        -1.20069        -2.13306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96809848     iterations=    13 aa     0.869705       -0.310671        0.723144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82413332     iterations=     9 aa      2.24451        0.486937       -0.737400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75343729     iterations=    14 aa      2.26945        -1.63819         1.49604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31552742     iterations=    25 aa    -0.721301       -0.898530       -0.586349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96809848     iterations=    11 aa     -1.65253         1.51202       -0.990768E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96809848     iterations=    10 aa     0.945931        0.916596         2.71422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96809848     iterations=     6 aa    -0.474827        -1.06888        -2.29791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96809848     iterations=    15 aa      1.02344        0.306661         1.88397    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12062579     iterations=    19 aa    -0.124698         1.15136       -0.989263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07437624     iterations=     9 aa     -1.35935       -0.540870       -0.905388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96809848     iterations=    11 aa    -0.890115         2.10206       -0.469070    
guidesymopt> BEST orientation guidesym value     -21.12062579     for aa     -1.276073856        -1.138416467         2.768581397     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0256067     RMS=    0.7543286052E-02
guidesymcheck> mean and sd:         0.4471430711        0.4057783058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7165905911        1.7165905911       -3.4743724363
guidesymcheck> mean and sd:         0.4520151471        0.4287745434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.0892523946        2.8714046535       -2.7899589887
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21021 E=    -120.212060873606     steps=  102 RMS= 0.56459E-02 Markov E=    -121.025606653692     t=     1286.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21022 E=    -119.923024826105     steps=   63 RMS= 0.71986E-02 Markov E=    -121.025606653692     t=     1286.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21023 E=    -121.050866885908     steps=   80 RMS= 0.67842E-02 Markov E=    -121.025606653692     t=     1287.0
guidesymopt> initial guidesym value for identity orientation=    -20.28808267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09555648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49983120     iterations=    13 aa      1.03864        -2.71900       -0.107360E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90060300     iterations=     7 aa     -2.12481         1.82587         1.38999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90060300     iterations=    13 aa     -2.14206         1.81431         1.39290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43500268     iterations=     9 aa    -0.264141        -1.88509        0.284685E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36299721     iterations=    15 aa    -0.510265         2.21499         1.57288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95802379     iterations=     8 aa     -1.14045         1.93197       -0.368866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59768462     iterations=     7 aa    -0.513899        -2.87639        0.276788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95802379     iterations=    13 aa     -2.14429        0.688759        0.426130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30948023     iterations=    16 aa     -2.64490        0.729290         1.39195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11464483     iterations=     6 aa     -2.73839        0.343895        -1.03464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31613221     iterations=    15 aa     0.442541        -2.50072       -0.116890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48819761     iterations=     5 aa     -1.25438         1.12431         1.31267    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09555648     iterations=    11 aa    -0.101874         1.15614        -1.02427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95802379     iterations=    12 aa     -1.03021        -1.04282        -2.93659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77996723     iterations=     8 aa      1.04124        0.248892        -1.24447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36299721     iterations=     8 aa      1.93761       -0.794796        -1.23405    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09555648     iterations=    17 aa    -0.692496        0.858936        0.296767E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26275275     iterations=    10 aa    -0.161214        -3.13731       -0.784457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62395871     iterations=     7 aa    -0.779365        -1.64477         1.28657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62395871     iterations=     8 aa     -1.65467       -0.701416E-01   -0.335230    
guidesymopt> BEST orientation guidesym value     -21.09555648     for aa    -0.1018744808         1.156142236        -1.024265737     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0508669     RMS=    0.6784182909E-02
guidesymcheck> mean and sd:         0.4497178535        0.3924281166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6339700530        1.6339700530       -3.4726106376
guidesymcheck> mean and sd:         0.4547169949        0.4196399179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.1624987929        3.1424227064       -2.8073311256
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21024 E=    -119.822178413066     steps=  126 RMS= 0.67534E-02 Markov E=    -121.050866885908     t=     1287.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21025 E=    -119.785742097446     steps=   88 RMS= 0.44077E-02 Markov E=    -121.050866885908     t=     1287.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21026 E=    -121.044598301307     steps=   77 RMS= 0.78734E-02 Markov E=    -121.050866885908     t=     1287.2
guidesymopt> initial guidesym value for identity orientation=    -20.25755235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13293305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41224722     iterations=    10 aa    -0.673822         1.28288        0.541224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67118683     iterations=     7 aa      2.34179        0.462323E-01   -0.462431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67118683     iterations=    10 aa    -0.874809        0.416038        -1.71322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05121489     iterations=     6 aa      1.60750       -0.860407E-01     1.45389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34846338     iterations=     9 aa    -0.555958        -1.22522         1.03982    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13293305     iterations=    15 aa     -1.24176        0.353428E-01     1.56121    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13293305     iterations=     9 aa     -1.83635        -1.80979        -1.57176    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13293305     iterations=    18 aa    -0.621635        0.909509       -0.110775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16157837     iterations=     8 aa      1.83202        0.358603       -0.105195    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13293305     iterations=     8 aa      2.27141        0.196152         1.17422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41002830     iterations=     9 aa     0.869698        -1.08655       -0.962025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59849356     iterations=    11 aa     -2.04136        0.485826        -1.01658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32030797     iterations=    13 aa    -0.558169         1.98052        0.745145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46121592     iterations=     8 aa      3.00874       -0.128388        0.337273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07019174     iterations=     9 aa    -0.216793        0.767600         1.28070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57296131     iterations=     8 aa     0.316545       -0.530823E-01    -1.66566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92401325     iterations=     8 aa     0.765554       -0.535440        0.209260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41002830     iterations=    10 aa     0.478270         1.96573         2.57883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92401325     iterations=    13 aa     0.500962       -0.800844       -0.534186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83449276     iterations=    19 aa     0.174508        -1.01691         1.63967    
guidesymopt> BEST orientation guidesym value     -21.13293305     for aa     -1.241760462        0.3534276242E-01     1.561212543     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0445983     RMS=    0.7873428111E-02
guidesymcheck> mean and sd:         0.4494057949        0.4018226018 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7260545469        1.7260545469       -3.4791319054
guidesymcheck> mean and sd:         0.4487278136        0.4195777275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.1679110079        3.1194852609       -2.7726813984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21027 E=    -121.030116587043     steps=  108 RMS= 0.63979E-02 Markov E=    -121.044598301307     t=     1287.3
guidesymopt> initial guidesym value for identity orientation=    -20.25394749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18053033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37867435     iterations=     8 aa     0.873919         1.55627         2.26995    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37867435     iterations=    16 aa     0.729442        -1.20943        -1.14060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31147907     iterations=     8 aa     0.510518         1.75939       -0.228213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43282499     iterations=    11 aa    -0.165959        0.208944        0.355214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08691430     iterations=     8 aa     -1.95083         1.10854        0.283647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37867435     iterations=    18 aa     0.584094        -1.33081        -1.35181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29329915     iterations=    14 aa      1.53375        0.182234E-02    0.709622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08691430     iterations=    17 aa    -0.315329        -1.05855        -1.98719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59773629     iterations=    20 aa     -1.17447        -1.30985        0.889943    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18053033     iterations=    14 aa     0.431110         1.21354        -1.76083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73124469     iterations=    15 aa     0.212190         2.33132        0.679461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73124469     iterations=    14 aa     -2.99998         1.06240         1.40768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08691430     iterations=    14 aa      1.03576        0.151263         1.69870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28181447     iterations=    12 aa     0.252159        -1.93410        -1.14239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08691430     iterations=    11 aa    -0.178219E-01     2.36916       -0.823273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08691430     iterations=    14 aa     0.880020         1.25431         3.07780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72074189     iterations=    12 aa    -0.106214         1.07253         1.40385    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18053033     iterations=    15 aa     -1.23055        0.789712E-01     1.50746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73124469     iterations=     8 aa      2.33599        -1.27074        -1.23968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24873865     iterations=     7 aa     -2.06936        -1.47271       -0.756407E-01
guidesymopt> BEST orientation guidesym value     -21.18053033     for aa     -1.267091833        -1.188527937         2.813370415     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0301166     RMS=    0.6397937291E-02
guidesymcheck> mean and sd:         0.4278822881        0.3658933723 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4489892184        0.4088268819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8531370436        2.5409888887       -2.8833908045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21028 E=    -120.128030932671     steps=  120 RMS= 0.72616E-02 Markov E=    -121.030116587043     t=     1287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21029 E=    -119.789923540818     steps=   64 RMS= 0.73427E-02 Markov E=    -121.030116587043     t=     1287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21030 E=    -118.914328107514     steps=   82 RMS= 0.70153E-02 Markov E=    -121.030116587043     t=     1287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21031 E=    -120.527226408413     steps=   75 RMS= 0.73792E-02 Markov E=    -121.030116587043     t=     1287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21032 E=    -120.271445370869     steps=   67 RMS= 0.57013E-02 Markov E=    -121.030116587043     t=     1287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21033 E=    -120.324246595356     steps=   60 RMS= 0.63303E-02 Markov E=    -121.030116587043     t=     1287.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21034 E=    -119.364489865172     steps=  129 RMS= 0.75410E-02 Markov E=    -121.030116587043     t=     1287.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21035 E=    -121.015075412052     steps=   87 RMS= 0.65442E-02 Markov E=    -121.030116587043     t=     1287.7
guidesymopt> initial guidesym value for identity orientation=    -20.34305685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65649190    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03630442     iterations=    13 aa     0.339992       -0.841822       -0.907955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39971571     iterations=    18 aa     0.885670        -1.22633         1.05058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58182297     iterations=     9 aa     0.241492        0.143830       -0.816517    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03630442     iterations=    17 aa     -2.38200       -0.406330E-01    0.732210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17661051     iterations=     9 aa    -0.660320        -1.59278         2.02120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43349852     iterations=    11 aa     -1.90968       -0.572848        0.835842    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04121290     iterations=    18 aa     0.629327E-01     1.19734        -1.27286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03630442     iterations=    17 aa     0.912804        0.843109         2.63822    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04121290     iterations=    14 aa     -1.11633        0.353298         1.06994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55728180     iterations=    13 aa      1.37116       -0.686009        -1.15872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58942067     iterations=    10 aa    -0.686378E-01     1.44624       -0.662356E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57394285     iterations=    16 aa    -0.701646         1.34126         2.38925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65649190     iterations=    18 aa     -3.00308       -0.914386       -0.321246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04121290     iterations=     9 aa      2.25055        0.106695         1.13701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58942067     iterations=    10 aa    -0.760809        -1.58604       -0.792772    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04121290     iterations=    10 aa     0.258077        -2.08608       -0.669050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58942067     iterations=    17 aa    -0.567376         1.35314        0.505172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58182297     iterations=    16 aa    -0.134033        0.300921         2.06837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55867899     iterations=     7 aa    -0.965426        0.178685        -2.47041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43349852     iterations=     7 aa    -0.136547         2.24107        -1.47889    
guidesymopt> BEST orientation guidesym value     -21.04121290     for aa     -1.116328665        0.3532983928         1.069936403     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0150754     RMS=    0.6544194524E-02
guidesymcheck> mean and sd:         0.4457533803        0.3520894079 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4661446231        0.4014555977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8685066163        2.0450481791       -3.2723538285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21036 E=    -121.012261367869     steps=   70 RMS= 0.74633E-02 Markov E=    -121.015075412052     t=     1287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21037 E=    -120.279815193022     steps=   75 RMS= 0.64745E-02 Markov E=    -121.012261367869     t=     1287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21038 E=    -120.525189926445     steps=   81 RMS= 0.64166E-02 Markov E=    -121.012261367869     t=     1287.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21039 E=    -121.020274122831     steps=   68 RMS= 0.64942E-02 Markov E=    -121.012261367869     t=     1287.9
guidesymopt> initial guidesym value for identity orientation=    -20.29186366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04135238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04135238     iterations=    17 aa      2.24346         1.21832         1.33426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04135238     iterations=     7 aa      1.95326       -0.952660        0.397455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37591344     iterations=     7 aa     -1.19648        -1.56174       -0.652898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52733633     iterations=    10 aa     0.883920        -1.43196        0.781926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13294176     iterations=    10 aa      2.34910        -1.11742       -0.147194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10913966     iterations=    10 aa      1.45995       -0.748793E-01     1.22072    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04135238     iterations=     9 aa    -0.297492        -2.31791       -0.995410    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04135238     iterations=    13 aa     -1.10251       -0.926016         2.64305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66790157     iterations=    14 aa    -0.134943        0.199567        0.617503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05508419     iterations=     7 aa     0.886879         1.68973        -2.12172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39129870     iterations=     9 aa     0.651341         1.71017         2.48671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51066245     iterations=     7 aa      1.96352        -2.33973        0.393957    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04135238     iterations=    13 aa     0.261069         1.13740        -1.80683    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04135238     iterations=    13 aa      2.11127       -0.635204        0.579354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76200945     iterations=    10 aa     -1.11534        0.413571        -2.16518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39184545     iterations=    13 aa     -1.20828       -0.901901        -1.48451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81670513     iterations=    10 aa     0.366405         2.46298        -1.00526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81670513     iterations=    14 aa     0.967192        0.677071         2.40355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81670513     iterations=    15 aa    -0.171297         2.39153       -0.814255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34829260     iterations=     6 aa    -0.610498       -0.589783        -2.52215    
guidesymopt> BEST orientation guidesym value     -21.04135238     for aa      1.953264140       -0.9526595147        0.3974548563     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0202741     RMS=    0.6494175282E-02
guidesymcheck> mean and sd:         0.4540268574        0.3335610451 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525059336        0.3417446107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21040 E=    -120.521388915039     steps=   56 RMS= 0.71656E-02 Markov E=    -121.020274122831     t=     1288.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21041 E=    -121.017230474088     steps=   79 RMS= 0.74969E-02 Markov E=    -121.020274122831     t=     1288.0
guidesymopt> initial guidesym value for identity orientation=    -20.28481549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06930841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21544414     iterations=    18 aa     -1.44561        0.265795        -1.02521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50167573     iterations=     9 aa     -2.41807        0.215613       -0.738150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21809841     iterations=     9 aa      1.93485       -0.704252        -1.17940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76328023     iterations=    14 aa     0.457310        -1.07274         2.05629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36014522     iterations=    14 aa     0.821623        0.208245         2.51193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21544414     iterations=    11 aa    -0.186806         2.11569         1.66328    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06930841     iterations=    10 aa      1.91933       -0.997483        0.374649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60041637     iterations=     8 aa     0.415851        0.901341        0.365342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40674580     iterations=    11 aa     0.176758        -2.26522         1.22774    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06930841     iterations=    17 aa      2.27837       -0.604546E-01    0.873018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12993329     iterations=     8 aa      1.54819        0.580288        -2.35948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42248684     iterations=    13 aa      1.43563       -0.233730E-01    0.287517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40674580     iterations=    11 aa     0.901820        0.674505        0.377189E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49774888     iterations=    20 aa     0.489148         1.46561       -0.588025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78496779     iterations=    14 aa     -2.12916        -1.61911         1.24650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60041637     iterations=    18 aa      1.02306        0.276890        -1.23204    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06930841     iterations=    13 aa    -0.261939         1.01136       -0.941707    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06930841     iterations=     9 aa    -0.454284        0.909775       -0.560427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39267731     iterations=    12 aa     -1.90331        0.137685E-02    0.461993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76328023     iterations=    17 aa      2.36560       -0.951479        -1.23099    
guidesymopt> BEST orientation guidesym value     -21.06930841     for aa      1.919328325       -0.9974832956        0.3746492520     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0172305     RMS=    0.7496947996E-02
guidesymcheck> mean and sd:         0.4550272218        0.3301895390 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532845307        0.3423051000 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21042 E=    -119.990363725918     steps=  195 RMS= 0.57559E-02 Markov E=    -121.017230474088     t=     1288.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21043 E=    -119.674272997732     steps=  159 RMS= 0.71814E-02 Markov E=    -121.017230474088     t=     1288.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21044 E=    -120.407679933986     steps=   81 RMS= 0.62183E-02 Markov E=    -121.017230474088     t=     1288.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21045 E=    -120.468967386052     steps=   94 RMS= 0.62183E-02 Markov E=    -121.017230474088     t=     1288.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21046 E=    -120.964372806132     steps=   91 RMS= 0.67905E-02 Markov E=    -121.017230474088     t=     1288.4
guidesymopt> initial guidesym value for identity orientation=    -20.31361077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64261049    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52056464     iterations=     7 aa     -1.60457         1.05618        -1.21837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84860336     iterations=     8 aa     0.316874        -1.07894         1.88814    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84860336     iterations=    15 aa     0.363172        -1.08043         1.95634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69685684     iterations=    22 aa     0.304096        0.899767E-01    -2.71375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69685684     iterations=    28 aa     -3.09233       -0.361673       -0.355920    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07275913     iterations=    19 aa     0.669456         1.13755        -2.33027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64261049     iterations=    11 aa     -2.19110       -0.598259       -0.471746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94596326     iterations=    10 aa     -2.38682       -0.773254         1.02394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84860336     iterations=    12 aa     0.292030        -1.07765         1.85089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26891882     iterations=    17 aa     -1.02445       -0.660305        0.162490E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07275913     iterations=    10 aa    -0.272013E-01     1.09266        -1.36159    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07275913     iterations=    16 aa      2.01857         1.83169         1.48907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64261049     iterations=     8 aa    -0.429685        -2.29404        0.722862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26891882     iterations=    11 aa     -1.29978        0.472458        -1.56651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74610933     iterations=    13 aa     -2.34787         1.13860        -1.37924    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07275913     iterations=    15 aa    -0.573764        -2.31614        -1.10939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54902289     iterations=    14 aa      1.47797        -1.12776         1.22392    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07275913     iterations=    11 aa      2.28618        0.989110         1.27170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50209179     iterations=     7 aa    -0.685034        -2.10927         1.96002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94596326     iterations=    11 aa      2.28246         1.88666        -1.38196    
guidesymopt> BEST orientation guidesym value     -21.07275913     for aa     0.6694557141         1.137545291        -2.330269881     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9643728     RMS=    0.6790475431E-02
guidesymcheck> mean and sd:         0.4451980893        0.3180134933 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4393044286        0.3096620281 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21047 E=    -120.651561755443     steps=  107 RMS= 0.63348E-02 Markov E=    -120.964372806132     t=     1288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21048 E=    -119.799965285372     steps=   75 RMS= 0.70299E-02 Markov E=    -120.964372806132     t=     1288.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21049 E=    -120.801568014941     steps=  100 RMS= 0.68466E-02 Markov E=    -120.964372806132     t=     1288.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21050 E=    -119.677725561978     steps=  131 RMS= 0.78244E-02 Markov E=    -120.964372806132     t=     1288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21051 E=    -120.298506550452     steps=   87 RMS= 0.67634E-02 Markov E=    -120.964372806132     t=     1288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21052 E=    -120.995137500352     steps=   60 RMS= 0.50981E-02 Markov E=    -120.964372806132     t=     1288.8
guidesymopt> initial guidesym value for identity orientation=    -20.37826852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64546832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53169790     iterations=     7 aa      1.36522        0.725288         1.06037    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93284339     iterations=    14 aa     -2.38957       -0.307595        0.852037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83858535     iterations=    12 aa     -1.09915        0.143096        -1.79845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24727385     iterations=    13 aa      2.16778        -1.46851       -0.273721    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57292870     iterations=    21 aa     0.606608         1.44037         1.44479    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09879384     iterations=    14 aa     0.488693         1.15458        -2.08820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53169790     iterations=     9 aa      1.01266        -1.18347        -1.12139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77071278     iterations=    14 aa     -2.51479         2.17950       -0.261349    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53169790     iterations=    12 aa    -0.863614        -1.94675         1.83582    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09879384     iterations=    11 aa      1.28123        -1.71004       -0.142911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78955367     iterations=    14 aa      1.23294       -0.763638        -2.62219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78955367     iterations=    21 aa     0.103625         1.04913        0.981614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83858535     iterations=    25 aa      1.42589         1.66606        0.872979E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57292870     iterations=    15 aa     0.381540         1.59289         1.69546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83858535     iterations=     9 aa    -0.878617       -0.420215       -0.754471    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09879384     iterations=    12 aa     0.310371        -2.20176       -0.717173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93284339     iterations=    20 aa     -2.29390        0.350078        0.583937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83858535     iterations=    10 aa      2.09363        0.813466       -0.537210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93284339     iterations=    20 aa     -1.88070        -2.09766         1.34337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54869762     iterations=    10 aa    -0.521007         1.40390         2.23533    
guidesymopt> BEST orientation guidesym value     -21.09879384     for aa     0.4886931444         1.154576922        -2.088199136     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9951375     RMS=    0.5098124891E-02
guidesymcheck> mean and sd:         0.4495530334        0.3277749190 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442405534        0.3143382448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21053 E=    -120.119567053027     steps=  109 RMS= 0.74751E-02 Markov E=    -120.995137500352     t=     1288.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21054 E=    -118.073149618729     steps=  121 RMS= 0.72670E-02 Markov E=    -120.995137500352     t=     1288.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21055 E=    -119.254105951791     steps=  149 RMS= 0.77644E-02 Markov E=    -120.995137500352     t=     1289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21056 E=    -120.280621012757     steps=   72 RMS= 0.75408E-02 Markov E=    -120.995137500352     t=     1289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21057 E=    -120.658566796924     steps=   98 RMS= 0.58105E-02 Markov E=    -120.995137500352     t=     1289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21058 E=    -120.994495094345     steps=   53 RMS= 0.78437E-02 Markov E=    -120.995137500352     t=     1289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21059 E=    -120.994653117563     steps=   63 RMS= 0.60904E-02 Markov E=    -120.994495094345     t=     1289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21060 E=    -120.993910877580     steps=   63 RMS= 0.76924E-02 Markov E=    -120.994653117563     t=     1289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21061 E=    -120.994689386169     steps=   63 RMS= 0.58163E-02 Markov E=    -120.993910877580     t=     1289.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21062 E=    -120.994168248123     steps=   61 RMS= 0.79327E-02 Markov E=    -120.994689386169     t=     1289.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21063 E=    -120.815197581237     steps=   77 RMS= 0.76662E-02 Markov E=    -120.994168248123     t=     1289.3
guidesymopt> initial guidesym value for identity orientation=    -20.47015596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77346597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41515951     iterations=     9 aa    -0.626708         1.48133        -1.75180    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89985314     iterations=    23 aa     0.736854         2.10361        0.461197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72744690     iterations=    24 aa    -0.907443         3.20429       -0.166303E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66609436     iterations=    10 aa     0.643497         1.41354         1.40525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57873577     iterations=    12 aa     0.817017E-01    0.301710         1.97989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77346597     iterations=     9 aa     0.946550        0.920292E-01    -1.07270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72744690     iterations=    15 aa    -0.227892        0.545722E-01     2.21704    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13572512     iterations=     8 aa    -0.470434        0.900617       -0.498477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52384010     iterations=    15 aa     -1.50884        0.756454       -0.405005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96768902     iterations=    13 aa      2.36046         1.78742        -1.42149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49579268     iterations=     9 aa     -1.20703        -1.81394        -1.05220    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13572512     iterations=    11 aa    -0.712554        0.708140        0.628350E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13572512     iterations=    17 aa     -2.48216        -1.55586        -1.57851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36005559     iterations=     8 aa    -0.933480         2.01968        0.606073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58626687     iterations=    12 aa     0.418853        0.120544        -1.38889    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13572512     iterations=    16 aa     -1.16685       -0.653308         2.36315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18666658     iterations=     9 aa      1.69898        -1.00992        -1.89924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41515951     iterations=     8 aa     -1.34936        0.144625       -0.136203E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89985314     iterations=    14 aa     0.877312         2.03592        0.384502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96768902     iterations=    10 aa     -1.47849         1.67961       -0.979708E-01
guidesymopt> BEST orientation guidesym value     -21.13572512     for aa     -1.166845846       -0.6533082755         2.363154860     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8151976     RMS=    0.7666167314E-02
guidesymcheck> mean and sd:         0.4371087073        0.3295623262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4322992295        0.3177480941 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21064 E=    -120.771546421170     steps=   71 RMS= 0.77775E-02 Markov E=    -120.815197581237     t=     1289.4
guidesymopt> initial guidesym value for identity orientation=    -20.21111262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56078703    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06379816     iterations=    16 aa      1.62423        -1.40537        0.112021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51436047     iterations=    10 aa    -0.909560E-01    0.318529         1.75422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62081444     iterations=     9 aa    -0.840388         1.02605         2.37921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60115614     iterations=     7 aa     -1.57070         2.13619        -1.69012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54593962     iterations=    15 aa      1.93978        0.302461        -2.27025    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06379816     iterations=     9 aa     -1.15991       -0.377103         2.02312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78103624     iterations=    10 aa      1.48687         1.65514        0.591224E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39637376     iterations=    15 aa      1.45876       -0.183151        -1.59442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60115614     iterations=    12 aa    -0.661662E-01    -2.20201         1.10362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78103624     iterations=    13 aa      1.45569         1.68332        0.798473E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78103624     iterations=    12 aa     0.365083         2.28416        0.670370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56078703     iterations=    18 aa     -2.34524       -0.108727       -0.665723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78103624     iterations=    13 aa      1.44261         1.69490        0.884577E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60115614     iterations=    15 aa      1.02609        0.498627       -0.327870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89807829     iterations=    10 aa     0.488579       -0.760466       -0.500600    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35282975     iterations=    11 aa      1.71995        -1.06637        -1.44097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49208035     iterations=     9 aa     -3.09212       -0.630348E-01   -0.281898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52793746     iterations=     7 aa    -0.116136        -2.13044         1.69301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54593962     iterations=    16 aa     -2.48719        0.104875        -2.13187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78103624     iterations=    13 aa      1.83712        -2.24079        -1.42388    
guidesymopt> BEST orientation guidesym value     -21.06379816     for aa     -1.159910220       -0.3771029633         2.023123684     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7715464     RMS=    0.7777490983E-02
guidesymcheck> mean and sd:         0.4583976136        0.3461635288 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4558125647        0.3332003474 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21065 E=    -120.814048399009     steps=   81 RMS= 0.75480E-02 Markov E=    -120.771546421170     t=     1289.5
guidesymopt> initial guidesym value for identity orientation=    -20.29759335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56852021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85822196     iterations=    10 aa    -0.305830         2.30480       -0.756236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76336618     iterations=    18 aa     -2.21843       -0.442005       -0.825065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52142678     iterations=    27 aa    -0.206715        0.317708         2.32065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26301400     iterations=    10 aa    -0.583765        0.632243E-01     2.23213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81996213     iterations=    15 aa      2.32902        0.245588       -0.706797    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06076702     iterations=    14 aa     -1.04235        -2.27194        -1.30178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59980424     iterations=    12 aa      1.06114        0.341702       -0.702288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10081438     iterations=     7 aa      1.52488         1.66467        -2.04525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85822196     iterations=    14 aa     -2.04243        -1.79397         1.35437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76336618     iterations=     9 aa     -2.33466       -0.284398E-01    -1.01237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42061730     iterations=     9 aa     -1.89033         1.95897        0.953901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50884632     iterations=    14 aa      1.98422         1.20642        0.987109E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06076702     iterations=    16 aa    -0.757276        0.667612        0.858044E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81996213     iterations=    27 aa      1.60596       -0.715433         3.38116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52142678     iterations=    18 aa     -2.93239       -0.189331       -0.349624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85822196     iterations=     8 aa     -1.89445         1.15616        0.205257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57503910     iterations=     9 aa     -1.67635       -0.313885       -0.130892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85822196     iterations=    15 aa     0.166801       -0.984429        -1.23537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57503910     iterations=    14 aa    -0.652829         2.26418        -2.06214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30321847     iterations=     9 aa      1.14687        -1.56735         2.57813    
guidesymopt> BEST orientation guidesym value     -21.06076702     for aa     -1.042351201        -2.271942491        -1.301784064     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8140484     RMS=    0.7548015616E-02
guidesymcheck> mean and sd:         0.4551100356        0.3387682266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518713515        0.3412721395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21066 E=    -120.637597011054     steps=   95 RMS= 0.68829E-02 Markov E=    -120.814048399009     t=     1289.6
guidesymopt> initial guidesym value for identity orientation=    -20.78595839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07281484    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08569362     iterations=     9 aa      1.02117        0.670923         2.30862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55632789     iterations=     8 aa    -0.612861        -1.42937         1.20620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66639392     iterations=     6 aa    -0.641947         1.49633        0.612663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35931913     iterations=    12 aa     -1.55062        0.363147        -1.98255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40470443     iterations=     7 aa      1.25439       -0.381567         2.40185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66639392     iterations=     9 aa     -1.53581       -0.933075        -1.58128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67987535     iterations=    11 aa      1.29813        0.978988        0.565461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86734275     iterations=    12 aa     0.331715        -2.29969        0.839939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40604223     iterations=    10 aa      1.40416       -0.690443        0.403049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87292480     iterations=    16 aa      1.23784       -0.952176        -2.78096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83015233     iterations=     9 aa     -2.32082       -0.135817       -0.727415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99984396     iterations=     8 aa    -0.517843E-01    0.919891E-01     1.03143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41101356     iterations=     7 aa     0.806841        -1.89205        0.662252    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08569362     iterations=    11 aa     -1.38545         1.72690       -0.225666    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08569362     iterations=    10 aa     0.610826E-01    -1.04121        -1.50765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66639392     iterations=     9 aa    -0.333034         1.56764        0.310159    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08569362     iterations=    12 aa      1.04401        0.483687         2.05245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00272785     iterations=     9 aa     -1.07459        0.416444        -2.01486    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08569362     iterations=    12 aa    -0.368845        -1.12384        -2.17547    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08569362     iterations=    12 aa     -2.03314        -1.73493         1.33229    
guidesymopt> BEST orientation guidesym value     -21.08569362     for aa      1.021171780        0.6709232589         2.308617856     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6375970     RMS=    0.6882883793E-02
guidesymcheck> mean and sd:         0.4340662814        0.2729716945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4351948772        0.2784147404 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21067 E=    -119.691416841684     steps=   74 RMS= 0.65119E-02 Markov E=    -120.637597011054     t=     1289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21068 E=    -119.801477486144     steps=   80 RMS= 0.75564E-02 Markov E=    -120.637597011054     t=     1289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21069 E=    -119.551739890994     steps=  121 RMS= 0.77492E-02 Markov E=    -120.637597011054     t=     1289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21070 E=    -119.015486385331     steps=   93 RMS= 0.57472E-02 Markov E=    -120.637597011054     t=     1289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21071 E=    -119.994082316460     steps=   86 RMS= 0.70747E-02 Markov E=    -120.637597011054     t=     1289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21072 E=    -118.812816923659     steps=  123 RMS= 0.76103E-02 Markov E=    -120.637597011054     t=     1290.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21073 E=    -118.804661735783     steps=  152 RMS= 0.64417E-02 Markov E=    -120.637597011054     t=     1290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21074 E=    -119.032368795604     steps=   85 RMS= 0.77324E-02 Markov E=    -120.637597011054     t=     1290.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21075 E=    -119.736619123089     steps=   79 RMS= 0.64624E-02 Markov E=    -120.637597011054     t=     1290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21076 E=    -120.393222832408     steps=   94 RMS= 0.75253E-02 Markov E=    -120.637597011054     t=     1290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21077 E=    -120.144140164963     steps=   86 RMS= 0.73500E-02 Markov E=    -120.637597011054     t=     1290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21078 E=    -119.417209795157     steps=   85 RMS= 0.69106E-02 Markov E=    -120.637597011054     t=     1290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21079 E=    -120.768635095506     steps=   81 RMS= 0.55221E-02 Markov E=    -120.637597011054     t=     1290.4
guidesymopt> initial guidesym value for identity orientation=    -20.37945179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67988179    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83109632     iterations=    11 aa      2.10830       -0.598406        0.675182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51720460     iterations=    13 aa     0.688333       -0.232120       -0.674409E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77443304     iterations=    14 aa      1.19627         1.12150        -2.53381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19187546     iterations=    13 aa      1.78272        0.122076E-01    -1.11896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67988179     iterations=    12 aa     0.790446        -2.06786         1.33494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67988179     iterations=     8 aa    -0.491021         1.34254         1.80049    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88454747     iterations=     9 aa    -0.103333        0.275119        0.351564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20519759     iterations=    20 aa    -0.194782        -2.43789        -1.82685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20519759     iterations=    20 aa      1.35467        -1.41030       -0.888268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20519759     iterations=    10 aa      1.53971         1.33265         1.16326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42784567     iterations=    13 aa    -0.279434        -1.65728       -0.440659    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97268060     iterations=     7 aa     -1.01857         1.98313       -0.377329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58830525     iterations=     7 aa     0.989325       -0.237725        -1.84230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26993376     iterations=    13 aa      1.23788       -0.834698       -0.941508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21728122     iterations=    11 aa      1.61770       -0.337709         1.66794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20221517     iterations=    12 aa     -1.47747         1.75632        -1.53616    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97268060     iterations=    12 aa      1.07234        0.489948         2.15455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83109632     iterations=    28 aa     -1.19799       -0.818446         2.55437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86633477     iterations=    13 aa    -0.192452         2.47245        0.942853    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97268060     iterations=    19 aa     0.559924       -0.758742       -0.331579    
guidesymopt> BEST orientation guidesym value     -20.97268060     for aa     -1.018567906         1.983130259       -0.3773290994     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7686351     RMS=    0.5522066145E-02
guidesymcheck> mean and sd:         0.4325074625        0.2907840792 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4392571874        0.2982868906 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21080 E=    -120.074136872669     steps=  119 RMS= 0.79215E-02 Markov E=    -120.768635095506     t=     1290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21081 E=    -119.306892872371     steps=  118 RMS= 0.65978E-02 Markov E=    -120.768635095506     t=     1290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21082 E=    -120.153561038113     steps=   67 RMS= 0.65121E-02 Markov E=    -120.768635095506     t=     1290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21083 E=    -120.616921234680     steps=  137 RMS= 0.52250E-02 Markov E=    -120.768635095506     t=     1290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21084 E=    -119.500437712860     steps=  100 RMS= 0.73603E-02 Markov E=    -120.768635095506     t=     1290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21085 E=    -119.384969168593     steps=   88 RMS= 0.77258E-02 Markov E=    -120.768635095506     t=     1290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21086 E=    -119.826569410779     steps=  121 RMS= 0.72744E-02 Markov E=    -120.768635095506     t=     1290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21087 E=    -119.274545326444     steps=  136 RMS= 0.66163E-02 Markov E=    -120.768635095506     t=     1290.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21088 E=    -120.263908513210     steps=  249 RMS= 0.53310E-02 Markov E=    -120.768635095506     t=     1291.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21089 E=    -120.588921384710     steps=   74 RMS= 0.57191E-02 Markov E=    -120.768635095506     t=     1291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21090 E=    -120.767202514216     steps=   72 RMS= 0.75606E-02 Markov E=    -120.768635095506     t=     1291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21091 E=    -120.706081210292     steps=   69 RMS= 0.68476E-02 Markov E=    -120.767202514216     t=     1291.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21092 E=    -120.337998235201     steps=  127 RMS= 0.64261E-02 Markov E=    -120.767202514216     t=     1291.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21093 E=    -119.593596898346     steps=   93 RMS= 0.76054E-02 Markov E=    -120.767202514216     t=     1291.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21094 E=    -120.768988006797     steps=   62 RMS= 0.56000E-02 Markov E=    -120.767202514216     t=     1291.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21095 E=    -119.676122017788     steps=   88 RMS= 0.72194E-02 Markov E=    -120.768988006797     t=     1291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21096 E=    -119.994630385459     steps=  119 RMS= 0.73548E-02 Markov E=    -120.768988006797     t=     1291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21097 E=    -119.396807841538     steps=   86 RMS= 0.72201E-02 Markov E=    -120.768988006797     t=     1291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21098 E=    -119.868283299298     steps=   76 RMS= 0.63092E-02 Markov E=    -120.768988006797     t=     1291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21099 E=    -119.774214714754     steps=  105 RMS= 0.58157E-02 Markov E=    -120.768988006797     t=     1291.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21100 E=    -120.767151175905     steps=   60 RMS= 0.76315E-02 Markov E=    -120.768988006797     t=     1291.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21101 E=    -119.156558753966     steps=  103 RMS= 0.75834E-02 Markov E=    -120.767151175905     t=     1291.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21102 E=    -120.731767337412     steps=   64 RMS= 0.61211E-02 Markov E=    -120.767151175905     t=     1291.7
guidesymopt> initial guidesym value for identity orientation=    -20.64240538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98270024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80855274     iterations=    11 aa      1.29407       -0.301964        -1.96561    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99946241     iterations=     7 aa     -1.18984       -0.845608         2.59877    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99946241     iterations=    18 aa     -1.49308        -2.07695        -1.39054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80855274     iterations=    13 aa     -1.47819        -1.42488       -0.149547    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99946241     iterations=    10 aa     0.591996         1.13554        -2.12615    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00655706     iterations=    15 aa     0.748255         2.06137        0.477047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98270024     iterations=    14 aa    -0.218767         2.43962        0.984820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31955550     iterations=     9 aa      2.05808       -0.801661        -2.01848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94655071     iterations=    19 aa    -0.712410        -2.10496       -0.906784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83839957     iterations=    20 aa     -3.16711        0.729180       -0.478593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44151822     iterations=     9 aa     0.449550        0.912194         1.94386    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26897699     iterations=    22 aa     -1.38742       -0.929559        -3.10895    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26897699     iterations=    11 aa     0.620594       -0.742586       -0.208702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80855274     iterations=    14 aa     -1.61395        -1.28106       -0.268666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73530714     iterations=    15 aa     -1.51439        0.938953        -1.41067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94655071     iterations=     7 aa     0.933769        0.962249        -2.14700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98270024     iterations=     6 aa    -0.927605       -0.177924       -0.931328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94655071     iterations=    11 aa     0.310666        -2.07940       -0.359676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73530714     iterations=     9 aa     -1.43690       -0.664616        0.928977E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00655706     iterations=    11 aa    -0.847399       -0.526703       -0.459572    
guidesymopt> BEST orientation guidesym value     -21.26897699     for aa     0.6205942705       -0.7425856324       -0.2087015613     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7317673     RMS=    0.6121094168E-02
guidesymcheck> mean and sd:         0.4251793940        0.3165714890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5487887829        1.5487887829       -3.8006122097
guidesymcheck> mean and sd:         0.4095401047        0.2907696163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4146895441        2.9634783270       -3.8006122097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21103 E=    -119.292612463136     steps=   98 RMS= 0.64067E-02 Markov E=    -120.731767337412     t=     1291.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21104 E=    -120.318508579847     steps=   98 RMS= 0.52024E-02 Markov E=    -120.731767337412     t=     1291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21105 E=    -120.004397386365     steps=   82 RMS= 0.73285E-02 Markov E=    -120.731767337412     t=     1291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21106 E=    -120.554819682747     steps=  113 RMS= 0.72071E-02 Markov E=    -120.731767337412     t=     1292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21107 E=    -120.214649176900     steps=  136 RMS= 0.74249E-02 Markov E=    -120.731767337412     t=     1292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21108 E=    -119.830061386714     steps=  115 RMS= 0.76530E-02 Markov E=    -120.731767337412     t=     1292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21109 E=    -119.406572994063     steps=   77 RMS= 0.73668E-02 Markov E=    -120.731767337412     t=     1292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21110 E=    -120.320418545240     steps=   93 RMS= 0.74700E-02 Markov E=    -120.731767337412     t=     1292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21111 E=    -119.701281459745     steps=  105 RMS= 0.72098E-02 Markov E=    -120.731767337412     t=     1292.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21112 E=    -120.679964105121     steps=   91 RMS= 0.58672E-02 Markov E=    -120.731767337412     t=     1292.3
guidesymopt> initial guidesym value for identity orientation=    -20.64232831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79524314    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79485883     iterations=    22 aa    -0.926557        0.805412        -2.55305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55888310     iterations=    18 aa     0.164176        0.242045        -2.32286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37700562     iterations=     8 aa      1.84746        0.122231        -1.49682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72402430     iterations=    16 aa    -0.767942        -2.26111        -1.30411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55888310     iterations=     8 aa    -0.148990        0.176855        0.255507    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04234953     iterations=    10 aa      1.02224        0.962557         2.67899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72402430     iterations=    15 aa     -1.84651        -1.97223        -1.61522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67610679     iterations=     8 aa     0.899014        -2.23835         2.03611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79485883     iterations=    10 aa    -0.956177        0.674665        -2.37876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18012637     iterations=     7 aa     -1.50610        0.147232         2.62420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72402430     iterations=    19 aa     -1.11710        0.194693         1.02981    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04234953     iterations=    12 aa      1.09276        0.240647         1.76033    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04234953     iterations=     9 aa     0.238515         2.36389       -0.989978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39701068     iterations=     9 aa      1.58226        -1.72151         2.15823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49357837     iterations=    10 aa    -0.513445       -0.657845       -0.597137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26773197     iterations=    10 aa    -0.778662         1.35926        -1.43027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43646407     iterations=    13 aa    -0.483446         2.12835        -1.06829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72402430     iterations=    10 aa      1.34466        -1.56981       -0.143016    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04234953     iterations=    14 aa     0.461367       -0.865071       -0.609927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71115968     iterations=     8 aa     -2.13385        -1.69429        -1.55524    
guidesymopt> BEST orientation guidesym value     -21.04234953     for aa      1.022238825        0.9625571791         2.678994962     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6799641     RMS=    0.5867204394E-02
guidesymcheck> mean and sd:         0.4397166382        0.3367154972 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5747698790        1.5747698790       -2.5250952783
guidesymcheck> mean and sd:         0.4199113292        0.3026073788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21113 E=    -120.952307218128     steps=  101 RMS= 0.76262E-02 Markov E=    -120.679964105121     t=     1292.4
guidesymopt> initial guidesym value for identity orientation=    -20.50044023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56521285    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71456273     iterations=    15 aa     -1.72165        0.537685       -0.803452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31936460     iterations=     8 aa     0.468590         1.93431        0.305421E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77306808     iterations=     7 aa     0.421605         1.16782        -2.02185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71107325     iterations=    12 aa     0.298328         1.25820        -1.41729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07648811     iterations=     7 aa      1.59979        0.215167E-01    0.747822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45756791     iterations=     8 aa     0.594123        -1.44265         1.70944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47014398     iterations=     8 aa    -0.678375         1.71484        0.565615    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87649889     iterations=    21 aa      2.39402       -0.309980       -0.802427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71107325     iterations=    23 aa     -1.42413       -0.257674         2.01471    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87649889     iterations=    20 aa      2.00149         1.08789       -0.179649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06069549     iterations=    13 aa    -0.761990         2.08851       -0.527979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27881342     iterations=    13 aa      1.90380        -2.12824        0.176843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71456273     iterations=    19 aa     -1.74698       -0.117975E-01   -0.356699    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06069549     iterations=    15 aa      2.39708         1.72354        -1.52331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27881342     iterations=     9 aa    -0.235855        0.216520         1.01341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45756791     iterations=    10 aa     -1.06398       -0.822272       -0.455288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55726942     iterations=    14 aa     -2.82759       -0.563575        -1.51936    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06069549     iterations=    11 aa     -1.93503         1.02387        0.302406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71107325     iterations=    21 aa     -2.82943       -0.793352        -1.85462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87649889     iterations=    14 aa     0.138374        -1.02704         1.91925    
guidesymopt> BEST orientation guidesym value     -21.06069549     for aa      2.397079013         1.723541853        -1.523312006     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9523072     RMS=    0.7626195627E-02
guidesymcheck> mean and sd:         0.4370420343        0.3212689762 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4180398185        0.3005099446 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21114 E=    -120.072068636395     steps=   74 RMS= 0.68482E-02 Markov E=    -120.952307218128     t=     1292.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21115 E=    -119.463642732523     steps=  141 RMS= 0.72125E-02 Markov E=    -120.952307218128     t=     1292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21116 E=    -120.712321359761     steps=   66 RMS= 0.78835E-02 Markov E=    -120.952307218128     t=     1292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21117 E=    -119.976465115327     steps=  131 RMS= 0.74393E-02 Markov E=    -120.952307218128     t=     1292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21118 E=    -120.829269707118     steps=   78 RMS= 0.76402E-02 Markov E=    -120.952307218128     t=     1292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21119 E=    -120.146385622620     steps=   60 RMS= 0.73001E-02 Markov E=    -120.952307218128     t=     1292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21120 E=    -121.483166224449     steps=   91 RMS= 0.46608E-02 Markov E=    -120.952307218128     t=     1292.8
guidesymopt> initial guidesym value for identity orientation=    -20.50830583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58278226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38606576     iterations=     8 aa      1.38310         1.30285        -1.07735    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95482336     iterations=    11 aa     -2.34765       -0.906828         1.13370    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75128180     iterations=    14 aa     -1.30295         2.37061         1.27203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38606576     iterations=     7 aa      1.71054         1.02494        -1.35905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75128180     iterations=    10 aa    -0.966761         2.43933         1.19656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43056773     iterations=    12 aa    -0.285004E-01     1.68864        0.738298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66931297     iterations=    12 aa      1.38659        0.189442       -0.140332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73674841     iterations=     9 aa     0.228391         1.14502        -1.67335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75128180     iterations=    15 aa      2.35392       -0.771633       -0.993789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58278226     iterations=    11 aa      2.21366         2.24907       -0.141254    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95482336     iterations=    11 aa     -1.43496       -0.848851        -3.22498    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43056773     iterations=    14 aa     0.675100        -1.53819         1.38505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58278226     iterations=    12 aa     -2.55182        -1.76929        0.131568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75128180     iterations=    11 aa    -0.540066       -0.719954        0.460902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36884237     iterations=     7 aa    -0.297969         1.94907         1.10104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12818580     iterations=     9 aa     -1.27309       -0.399767         1.20391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66931297     iterations=    13 aa    -0.894472        -1.70070         1.23091    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95482336     iterations=    16 aa     0.761423       -0.529051        0.288778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25382864     iterations=    12 aa    -0.503136        0.148919       -0.217484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33335523     iterations=    10 aa    -0.333293        0.152124         1.56591    
guidesymopt> BEST orientation guidesym value     -20.95482336     for aa     0.7614228071       -0.5290509268        0.2887779580     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4831662     RMS=    0.4660772831E-02
guidesymcheck> mean and sd:         0.4419755680        0.3181281855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4639846957        1.4639846957       -3.6478653001
guidesymcheck> mean and sd:         0.4463799335        0.3169063105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4301076755        2.0195423953       -3.8315718348
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21121 E=    -121.013369679861     steps=   87 RMS= 0.71280E-02 Markov E=    -121.483166224449     t=     1292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21122 E=    -121.305062918136     steps=   84 RMS= 0.65834E-02 Markov E=    -121.483166224449     t=     1293.0
guidesymopt> initial guidesym value for identity orientation=    -20.18036592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61358330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75001649     iterations=    28 aa    -0.891848         2.09279       -0.492223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45182627     iterations=    17 aa     0.175908         1.14303        -1.60960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26297830     iterations=     9 aa    -0.160811       -0.170540E-01    -1.21107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39411864     iterations=    22 aa     -1.27176         1.59273        -1.58205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16220789     iterations=     6 aa    -0.369719        0.329795        -1.16495    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53371980     iterations=    11 aa     -2.28098       -0.218542       -0.710746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45182627     iterations=    21 aa     0.920867         1.09481        -2.53559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18822987     iterations=     9 aa     0.256592E-01     1.28627       -0.773923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94215410     iterations=    17 aa     0.491687        -1.20778        -1.58417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45182627     iterations=    18 aa     0.592332E-01     1.12407        -1.43263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03271546     iterations=     9 aa      1.98364       -0.917523         2.33022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02247770     iterations=     9 aa     0.357651         1.76150       -0.740553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14064843     iterations=    14 aa      1.70700         1.30807        -1.27701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07810532     iterations=     7 aa    -0.391615        -1.82333         2.25752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07810532     iterations=     7 aa     -1.20327       -0.840925         1.13298    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75001649     iterations=    26 aa     0.300117       -0.908127        -1.00045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61358330     iterations=     6 aa     -2.30211         1.93433         1.38092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98967406     iterations=    12 aa      1.69719       -0.787182         1.75983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61358330     iterations=    13 aa    -0.246905         2.47846        0.979392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18822987     iterations=     8 aa      1.41014        -1.31556        0.530517    
guidesymopt> BEST orientation guidesym value     -20.75001649     for aa    -0.8918480925         2.092785096       -0.4922226522     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3050629     RMS=    0.6583422721E-02
guidesymcheck> mean and sd:         0.4453822302        0.3816497455 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.6697764505        1.6697764505       -3.4295330000
       6        2.0342299336        2.0342299336       -3.4468735292
guidesymcheck> suggest replacing atom        6 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21123 E=     -121.3050687365 steps=   45 RMS= 0.67736E-02                               t=     1293.0
guidesymcheck> suggest replacing atom       45 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21124 E=     -119.9570022128 steps=   61 RMS= 0.75608E-02                               t=     1293.1
guidesymcheck> mean and sd:         0.4469660147        0.3842163506 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.6208976022        2.4263824495       -2.9192982121
      45        1.7610964656        3.4308729160       -1.6566122974
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21125 E=     -121.3057082032 steps=   49 RMS= 0.49714E-02                               t=     1293.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21126 E=     -120.1846817861 steps=   61 RMS= 0.64983E-02                               t=     1293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21127 E=    -120.583365785022     steps=   96 RMS= 0.74597E-02 Markov E=    -121.305062918136     t=     1293.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21128 E=    -118.568237701726     steps=   96 RMS= 0.69136E-02 Markov E=    -121.305062918136     t=     1293.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21129 E=    -121.077695436099     steps=   71 RMS= 0.68792E-02 Markov E=    -121.305062918136     t=     1293.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21130 E=    -119.144452443437     steps=  170 RMS= 0.63009E-02 Markov E=    -121.305062918136     t=     1293.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21131 E=    -120.671364648622     steps=   80 RMS= 0.58875E-02 Markov E=    -121.305062918136     t=     1293.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21132 E=    -119.002283803355     steps=  105 RMS= 0.67160E-02 Markov E=    -121.305062918136     t=     1293.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21133 E=    -120.323492828142     steps=   97 RMS= 0.79687E-02 Markov E=    -121.305062918136     t=     1293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21134 E=    -121.305441641414     steps=   84 RMS= 0.71281E-02 Markov E=    -121.305062918136     t=     1293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21135 E=    -119.456794195874     steps=   84 RMS= 0.67183E-02 Markov E=    -121.305441641414     t=     1293.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21136 E=    -121.305734872751     steps=   88 RMS= 0.67393E-02 Markov E=    -121.305441641414     t=     1293.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21137 E=    -119.724770583563     steps=   78 RMS= 0.68261E-02 Markov E=    -121.305734872751     t=     1293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21138 E=    -121.304576896502     steps=   55 RMS= 0.72942E-02 Markov E=    -121.305734872751     t=     1293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21139 E=    -120.212313828747     steps=   92 RMS= 0.63053E-02 Markov E=    -121.304576896502     t=     1293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21140 E=    -119.365553103963     steps=  152 RMS= 0.62869E-02 Markov E=    -121.304576896502     t=     1293.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21141 E=    -119.722611174180     steps=   88 RMS= 0.67724E-02 Markov E=    -121.304576896502     t=     1294.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21142 E=    -120.818233239111     steps=  173 RMS= 0.72377E-02 Markov E=    -121.304576896502     t=     1294.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21143 E=    -120.173871957877     steps=   93 RMS= 0.61554E-02 Markov E=    -121.304576896502     t=     1294.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21144 E=    -120.922606863125     steps=   83 RMS= 0.69702E-02 Markov E=    -121.304576896502     t=     1294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21145 E=    -120.728097095714     steps=   80 RMS= 0.79757E-02 Markov E=    -121.304576896502     t=     1294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21146 E=    -120.770181493703     steps=   81 RMS= 0.72814E-02 Markov E=    -121.304576896502     t=     1294.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21147 E=    -120.855624586801     steps=  103 RMS= 0.73585E-02 Markov E=    -121.304576896502     t=     1294.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21148 E=    -119.966750202950     steps=  139 RMS= 0.78202E-02 Markov E=    -121.304576896502     t=     1294.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21149 E=    -120.531271794461     steps=  104 RMS= 0.42246E-02 Markov E=    -121.304576896502     t=     1294.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21150 E=    -119.125551475368     steps=  138 RMS= 0.70716E-02 Markov E=    -121.304576896502     t=     1294.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21151 E=    -119.836821536038     steps=   71 RMS= 0.57186E-02 Markov E=    -121.304576896502     t=     1294.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21152 E=    -121.243096752826     steps=   86 RMS= 0.68242E-02 Markov E=    -121.304576896502     t=     1294.6
guidesymopt> initial guidesym value for identity orientation=    -20.16427231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35084972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24841358     iterations=     8 aa    -0.223821       -0.219395        -1.82333    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64178984     iterations=    19 aa    -0.621882       -0.608523       -0.130099    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88143035     iterations=    16 aa     -2.04287        -1.67924         1.30754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88143035     iterations=    10 aa    -0.882873        -3.02741         1.47830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20940482     iterations=     6 aa     -1.69811        -1.54992        -1.60043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56561398     iterations=    19 aa      1.49107        -1.52908        0.563457E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56561398     iterations=    24 aa     -2.28461        -1.67496        -1.55270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24841358     iterations=    16 aa      1.63452         2.42604       -0.262048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11683737     iterations=     8 aa     -1.12488         1.00988        -1.18104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22963912     iterations=     9 aa      1.32943        -1.88500        0.318146    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88143035     iterations=    19 aa      1.02743        0.556326         2.12241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35084972     iterations=     5 aa    -0.216236        0.991420E-02     1.48530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89013819     iterations=     7 aa    -0.286116E-01    -2.00143        -1.39201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57269407     iterations=    11 aa      1.06792        -1.01647        -2.23423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22923544     iterations=    13 aa     -3.20604       -0.531542        0.306950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05440016     iterations=    12 aa     -1.34149        0.760886        -1.22405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19223792     iterations=     9 aa    -0.318677        -1.10070       -0.153219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89013819     iterations=     7 aa      1.42866         1.87818         1.94683    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88143035     iterations=     8 aa     -2.32958       -0.523089        0.938829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35084972     iterations=    15 aa      1.47158        -2.55692       -0.742505E-01
guidesymopt> BEST orientation guidesym value     -20.88143035     for aa    -0.8828725325        -3.027408669         1.478304092     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2430968     RMS=    0.6824240027E-02
guidesymcheck> mean and sd:         0.4236406225        0.3425763926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9175115717        1.9175115717       -3.2379534587
guidesymcheck> mean and sd:         0.4442836369        0.3868755585 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1247642336        4.0422758054       -3.2379534587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21153 E=    -120.817734487412     steps=   88 RMS= 0.75273E-02 Markov E=    -121.243096752826     t=     1294.7
guidesymopt> initial guidesym value for identity orientation=    -20.14314538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42760793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26027748     iterations=     8 aa      2.35445       -0.254365         1.75583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14454380     iterations=     7 aa    -0.825836E-01    -1.89231         1.48943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37448270     iterations=    10 aa    -0.177219        0.442661         2.71265    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65422837     iterations=    16 aa      2.10788       -0.757940        0.602068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26027748     iterations=     8 aa     -1.79601        -1.14181        -1.39347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26027748     iterations=    19 aa      1.80680        0.228045        -2.41803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17316875     iterations=     5 aa     0.106276         1.17880       -0.571572    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99957172     iterations=    25 aa    -0.121980        -1.11231        -1.86041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12268616     iterations=    12 aa      2.47746         1.70792       -0.396014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71806861     iterations=    11 aa     0.373632         2.30685        0.575636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48177395     iterations=    10 aa    -0.914928         1.01518         2.49353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21283514     iterations=     8 aa      1.09463         1.08887        0.739856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24587396     iterations=    11 aa     0.684066         1.46614       -0.626280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71806861     iterations=    22 aa     -1.04269        0.408669        -2.25986    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99957172     iterations=     9 aa     -1.90055         1.10579        0.150415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15063669     iterations=     9 aa    -0.481817         1.61720        -2.08357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48177395     iterations=     8 aa     -1.17402        -1.80459        0.105584    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99957172     iterations=     9 aa      1.02574        0.585048E-01     1.31931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20624287     iterations=     8 aa      1.06602        -1.71085        -1.83804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65422837     iterations=    13 aa     -1.10479       -0.355429E-01     1.66702    
guidesymopt> BEST orientation guidesym value     -20.99957172     for aa      1.025737460        0.5850476036E-01     1.319308290     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8177345     RMS=    0.7527308528E-02
guidesymcheck> mean and sd:         0.3812830366        0.2788299527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5810319276        1.5810319276       -3.0360158180
guidesymcheck> mean and sd:         0.3930900354        0.2808605462 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21154 E=    -118.570956037957     steps=   78 RMS= 0.74272E-02 Markov E=    -120.817734487412     t=     1294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21155 E=    -120.222114456211     steps=   71 RMS= 0.77757E-02 Markov E=    -120.817734487412     t=     1294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21156 E=    -120.818093033415     steps=   80 RMS= 0.68325E-02 Markov E=    -120.817734487412     t=     1294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21157 E=    -119.693781985142     steps=   80 RMS= 0.71319E-02 Markov E=    -120.818093033415     t=     1294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21158 E=    -120.764143798825     steps=   70 RMS= 0.48779E-02 Markov E=    -120.818093033415     t=     1295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21159 E=    -119.359766106717     steps=   99 RMS= 0.56868E-02 Markov E=    -120.818093033415     t=     1295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21160 E=    -121.127349999127     steps=   65 RMS= 0.46086E-02 Markov E=    -120.818093033415     t=     1295.1
guidesymopt> initial guidesym value for identity orientation=    -20.22094349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42367594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19054833     iterations=    10 aa     0.497145         1.42560       -0.742294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41093288     iterations=    13 aa     0.187655        -2.06217       -0.742108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21233958     iterations=     9 aa      2.11884       -0.667844         1.56005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48691587     iterations=    12 aa      1.92063        -1.04305        0.414681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54732571     iterations=    14 aa    -0.978115        0.447468E-01    -1.38685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23167379     iterations=    19 aa     -1.57335        0.962591        -1.11097    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93583992     iterations=    12 aa    -0.203540        -1.13705        -1.96521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31337787     iterations=    16 aa     0.154001       -0.591140         1.25507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33978671     iterations=     8 aa     0.219331        0.992779E-01   -0.969119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54732571     iterations=    22 aa      1.67707        -2.36700        -1.38782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31337787     iterations=    12 aa    -0.806736        0.280085        -2.90918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16120394     iterations=     8 aa     -2.20139         1.02672         1.49829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21060961     iterations=    13 aa    -0.643025       -0.601001       -0.988664    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93583992     iterations=    20 aa     -2.21996        -1.12889         1.17231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03722524     iterations=    13 aa    -0.996761        0.526332         2.30056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21233958     iterations=     7 aa     0.818347E-01    -1.85215       -0.156194E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09799807     iterations=     8 aa     0.465375         2.12157         1.87341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48691587     iterations=    10 aa     -1.17401       -0.494949         2.25702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48691587     iterations=     9 aa    -0.427425        0.900561       -0.493405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08817552     iterations=     6 aa     -2.84124        0.861617        0.308755    
guidesymopt> BEST orientation guidesym value     -20.93583992     for aa     -2.219961329        -1.128891178         1.172305029     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1273500     RMS=    0.4608558262E-02
guidesymcheck> mean and sd:         0.4235221717        0.3109177869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4704879302        1.4704879302       -3.5698629842
guidesymcheck> mean and sd:         0.4217821812        0.3142047410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5107993229        1.6268764425       -3.0423142788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21161 E=    -121.086732863342     steps=   84 RMS= 0.67005E-02 Markov E=    -121.127349999127     t=     1295.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21162 E=    -120.776057060063     steps=  154 RMS= 0.58413E-02 Markov E=    -121.127349999127     t=     1295.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21163 E=    -119.358738069114     steps=   93 RMS= 0.79034E-02 Markov E=    -121.127349999127     t=     1295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21164 E=    -121.119270983531     steps=   54 RMS= 0.75702E-02 Markov E=    -121.127349999127     t=     1295.3
guidesymopt> initial guidesym value for identity orientation=    -20.22284312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43403770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30578981     iterations=    12 aa     0.974711E-01    0.236573         1.74907    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49692930     iterations=    14 aa    -0.739077        0.659709        0.222267    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11158215     iterations=    11 aa      1.09382        -1.57466        -1.36684    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55208015     iterations=    16 aa      1.01570        0.338271       -0.554678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17798091     iterations=     8 aa    -0.722887         1.94149        0.681871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07776787     iterations=    13 aa     -1.77666       -0.263480        0.655491    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94942023     iterations=    12 aa     -2.25635        0.182093        0.649662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19597328     iterations=    18 aa      2.11052       -0.268911         1.84248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55208015     iterations=     9 aa     0.931578        0.501660       -0.242945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19597328     iterations=    23 aa     -1.32925        -1.32615        -1.32060    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94942023     iterations=    12 aa     0.262247       -0.986827        -1.18234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49692930     iterations=    12 aa    -0.144149         1.03236        -1.06369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36738948     iterations=    15 aa      2.47485        0.220070       -0.500164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14187829     iterations=    16 aa     -2.14023        0.838159         1.42400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14920106     iterations=    20 aa      1.68381        0.599767       -0.599648E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14920106     iterations=    11 aa      1.64896        0.688884        0.169786E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26417073     iterations=    14 aa      1.19157        0.858413        0.680369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19536009     iterations=    12 aa    -0.363227        0.382438E-01    0.454363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92458827     iterations=    11 aa     0.795156        0.331025        0.673175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22100620     iterations=    11 aa     0.633829         1.18196       -0.917875    
guidesymopt> BEST orientation guidesym value     -20.94942023     for aa     -2.256347017        0.1820930782        0.6496615319     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1192710     RMS=    0.7570223384E-02
guidesymcheck> mean and sd:         0.4224945484        0.3144343425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5088596374        1.5088596374       -3.5796307748
guidesymcheck> mean and sd:         0.4208431252        0.3155239909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5236083985        1.6659014032       -3.0406665454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21165 E=    -121.145317620692     steps=   68 RMS= 0.65359E-02 Markov E=    -121.119270983531     t=     1295.4
guidesymopt> initial guidesym value for identity orientation=    -20.15330508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40808534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87558259     iterations=    12 aa    -0.841170        -1.15035        -2.73282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24026273     iterations=     7 aa     -2.60950        0.124334        -1.94508    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30035041     iterations=     9 aa      1.14452       -0.127582         1.92263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04520329     iterations=    16 aa    -0.366685         1.98754        -1.51897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11686735     iterations=    11 aa    -0.642662         1.63841        -1.88140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33936218     iterations=    10 aa     0.134667       -0.602990         1.23910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05443811     iterations=     8 aa     0.569997       -0.399370        0.964623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40808534     iterations=    13 aa    -0.575910E-01    0.197428        -1.07629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37189889     iterations=    18 aa     -2.97112        0.220971E-02   -0.277211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23587417     iterations=     7 aa      2.55956        0.382124        -1.04122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40808534     iterations=    23 aa     -2.95204        -1.25739       -0.287656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50542459     iterations=    16 aa    -0.460921         1.28405         2.26173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24026273     iterations=    16 aa      1.91808        0.225251E-01    -2.56262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08799206     iterations=     7 aa      1.21600       -0.736647         2.08502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53336024     iterations=     9 aa    -0.875665       -0.278270       -0.738037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34090588     iterations=    11 aa      1.98360         1.83123        -1.82301    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87558259     iterations=    19 aa      1.15038         2.36060        -1.33812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50542459     iterations=    11 aa     0.623571        0.861942        0.561328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24026273     iterations=     8 aa    -0.851777         1.06230         1.06800    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87558259     iterations=    11 aa     0.908508         1.11150         2.75387    
guidesymopt> BEST orientation guidesym value     -20.87558259     for aa      1.150377731         2.360595385        -1.338115765     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1453176     RMS=    0.6535868487E-02
guidesymcheck> mean and sd:         0.4311200587        0.3234317634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4979095943        1.4979095943       -3.5914632872
guidesymcheck> mean and sd:         0.4221202947        0.3123849591 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.3760832230        1.4793589817       -3.7432319394
      45        1.5125524141        1.6415180280       -3.0233745808
guidesymcheck> suggest replacing atom       45 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21166 E=     -120.5156873389 steps=   60 RMS= 0.57600E-02                               t=     1295.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21167 E=     -120.5886105495 steps=   71 RMS= 0.57130E-02                               t=     1295.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21168 E=    -120.294245265111     steps=  109 RMS= 0.62264E-02 Markov E=    -121.145317620692     t=     1295.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21169 E=    -120.074831423172     steps=   70 RMS= 0.67759E-02 Markov E=    -121.145317620692     t=     1295.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21170 E=    -119.705974123957     steps=   88 RMS= 0.72306E-02 Markov E=    -121.145317620692     t=     1295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21171 E=    -119.958966454561     steps=   88 RMS= 0.75884E-02 Markov E=    -121.145317620692     t=     1295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21172 E=    -120.755187536695     steps=   57 RMS= 0.67812E-02 Markov E=    -121.145317620692     t=     1295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21173 E=    -119.797561326354     steps=  104 RMS= 0.67118E-02 Markov E=    -121.145317620692     t=     1295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21174 E=    -120.762792577296     steps=   53 RMS= 0.79084E-02 Markov E=    -121.145317620692     t=     1295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21175 E=    -120.570333671161     steps=  128 RMS= 0.71404E-02 Markov E=    -121.145317620692     t=     1295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21176 E=    -120.710705212008     steps=   64 RMS= 0.73654E-02 Markov E=    -121.145317620692     t=     1296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21177 E=    -119.593872149108     steps=  121 RMS= 0.65764E-02 Markov E=    -121.145317620692     t=     1296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21178 E=    -120.153823118284     steps=  123 RMS= 0.60390E-02 Markov E=    -121.145317620692     t=     1296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21179 E=    -121.126803236154     steps=   63 RMS= 0.67370E-02 Markov E=    -121.145317620692     t=     1296.2
guidesymopt> initial guidesym value for identity orientation=    -20.21205732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42353717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53838525     iterations=    10 aa    -0.313106         1.28404         2.09826    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53838525     iterations=     8 aa     -1.63604         2.13261        -1.56801    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53838525     iterations=    12 aa    -0.684957        -2.06564        0.743934    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53838525     iterations=    16 aa    -0.723282        -2.04648        0.721782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96817057     iterations=     7 aa     -1.74218       -0.788759       -0.845282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32252255     iterations=    10 aa     -1.47544         2.70004       -0.319705    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53838525     iterations=    19 aa    -0.598221         1.30380         2.41149    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53838525     iterations=    12 aa     -1.30035        -1.65267        0.338364    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53838525     iterations=    11 aa     0.360980        -2.34937         1.23532    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48989372     iterations=    11 aa      2.21202         1.50478         1.43025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15765867     iterations=     9 aa     0.421735        -1.11146        0.946723    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93446581     iterations=    24 aa      1.04612        0.579213         2.12322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24668540     iterations=     7 aa     -1.35362         1.42703        -1.46092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53838525     iterations=    13 aa      1.02244        0.325577       -0.572324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20745079     iterations=     7 aa      2.07971       -0.217272        -1.38202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30877899     iterations=     7 aa     0.511191       -0.511459         2.27718    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93446581     iterations=    13 aa     0.725082       -0.625445       -0.848712E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08281663     iterations=     5 aa    -0.205394       -0.238640        -2.12600    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93446581     iterations=    14 aa     -2.19819        0.412984        0.535943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55115889     iterations=     8 aa    -0.879961       -0.265657       -0.760847    
guidesymopt> BEST orientation guidesym value     -20.93446581     for aa      1.046118689        0.5792131856         2.123222602     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.1268032     RMS=    0.6736988021E-02
guidesymcheck> mean and sd:         0.4218854177        0.3142382070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4833538563        1.4833538563       -3.0419882690
guidesymcheck> mean and sd:         0.4243347704        0.3140768908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4838080332        2.3221018865       -3.5703503194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21180 E=    -120.019138502718     steps=   88 RMS= 0.79506E-02 Markov E=    -121.126803236154     t=     1296.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21181 E=    -119.068000542337     steps=   99 RMS= 0.70198E-02 Markov E=    -121.126803236154     t=     1296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21182 E=    -120.379684966407     steps=   92 RMS= 0.74353E-02 Markov E=    -121.126803236154     t=     1296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21183 E=    -120.306256992889     steps=  100 RMS= 0.74050E-02 Markov E=    -121.126803236154     t=     1296.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21184 E=    -121.121897362795     steps=   67 RMS= 0.71528E-02 Markov E=    -121.126803236154     t=     1296.4
guidesymopt> initial guidesym value for identity orientation=    -20.22285429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50362673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17157707     iterations=     9 aa     -2.52850        0.118612         1.69305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95487172     iterations=     6 aa      1.85567        0.535422         1.28125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52525361     iterations=    17 aa      2.35169        0.480321         1.13811    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94609875     iterations=     9 aa     -2.16615        -1.31476         1.23040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27073259     iterations=    14 aa      1.37221        0.440182        0.173501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27073259     iterations=     9 aa     0.784993         1.39064         1.37211    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94609875     iterations=    15 aa     0.264239         2.41073        -1.06736    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52525361     iterations=    13 aa      1.92854       -0.996219        0.428398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59061148     iterations=    12 aa      1.44422         1.73972        0.189870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50362673     iterations=    18 aa     -3.17284        0.940836       -0.147667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52525361     iterations=    12 aa    -0.687370        -2.28401        -1.11128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17771209     iterations=    12 aa      1.04173       -0.870670         1.86597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52525361     iterations=    18 aa     0.311257        -2.19635       -0.670235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18096169     iterations=     8 aa    -0.614791        0.635323        0.857372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92308738     iterations=    11 aa     -1.92978       -0.383268         1.80362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52525361     iterations=    11 aa     -1.12306       -0.460785E-02     1.54035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17771209     iterations=     7 aa      1.38691         1.54093       -0.677679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27073259     iterations=     7 aa    -0.861105E-01     1.92373         2.17013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27073259     iterations=     9 aa      1.44915       -0.356536E-01   -0.376195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52525361     iterations=    11 aa    -0.706643        0.711059        0.104328    
guidesymopt> BEST orientation guidesym value     -20.94609875     for aa     0.2642387337         2.410729686        -1.067358638     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1218974     RMS=    0.7152758417E-02
guidesymcheck> mean and sd:         0.4220861262        0.3140373040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4972772583        1.4972772583       -3.5841596814
guidesymcheck> mean and sd:         0.4228694739        0.3197801729 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5493528013        1.6899552134       -3.0499692079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21185 E=    -119.901043372207     steps=  100 RMS= 0.68726E-02 Markov E=    -121.121897362795     t=     1296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21186 E=    -120.053740863006     steps=  104 RMS= 0.77693E-02 Markov E=    -121.121897362795     t=     1296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21187 E=    -121.120233117551     steps=   67 RMS= 0.70192E-02 Markov E=    -121.121897362795     t=     1296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21188 E=    -120.770398050370     steps=   99 RMS= 0.72765E-02 Markov E=    -121.120233117551     t=     1296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21189 E=    -119.822569081991     steps=  132 RMS= 0.57388E-02 Markov E=    -121.120233117551     t=     1296.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21190 E=    -120.954308383594     steps=   65 RMS= 0.70290E-02 Markov E=    -121.120233117551     t=     1296.8
guidesymopt> initial guidesym value for identity orientation=    -20.06359661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58394828    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69629390     iterations=     7 aa      2.37502       -0.145125       -0.760468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17621713     iterations=    18 aa    -0.893344         1.58647        0.866092    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06618028     iterations=    10 aa     0.635613       -0.722140       -0.359319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69629390     iterations=    14 aa    -0.881948         2.45643         1.16851    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06618028     iterations=    15 aa    -0.310465        -1.15719        -2.13625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58394828     iterations=    19 aa      2.24218        0.360189E-02     1.03700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97885437     iterations=     7 aa    -0.288520        -1.52574         2.59007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69629390     iterations=    22 aa    -0.884906       -0.220922       -0.809841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63317384     iterations=    12 aa     0.471916        0.967492        0.811702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03541521     iterations=    12 aa     -1.60324         1.08834         1.96866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31718190     iterations=    11 aa      1.75406         1.70212        -1.33756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14289761     iterations=    11 aa    -0.348341        -2.03490         1.61281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58394828     iterations=    11 aa    -0.924850        -2.16311        -1.26006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63317384     iterations=    12 aa      1.14358       -0.582619        -2.02847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13011719     iterations=     6 aa      1.40199        -2.19387        0.287817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63317384     iterations=    13 aa    -0.921386         1.23626         2.68106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63317384     iterations=    10 aa     -2.15094       -0.264781       -0.647082    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06618028     iterations=    13 aa      1.00305         2.39690        -1.30213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63317384     iterations=    12 aa     0.885145        0.556079       -0.195482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63317384     iterations=    11 aa      1.14553       -0.168800        -1.46572    
guidesymopt> BEST orientation guidesym value     -21.06618028     for aa     0.6356134717       -0.7221401627       -0.3593193756     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9543084     RMS=    0.7029001387E-02
guidesymcheck> mean and sd:         0.4043195987        0.3051209120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3416554153        1.3416554153       -3.2258751070
guidesymcheck> mean and sd:         0.4072449219        0.3218356207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5167500194        2.2251996510       -3.6142609749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21191 E=    -120.956607619292     steps=   64 RMS= 0.66526E-02 Markov E=    -120.954308383594     t=     1296.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21192 E=    -119.680008177955     steps=  116 RMS= 0.61462E-02 Markov E=    -120.956607619292     t=     1296.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21193 E=    -120.991388655896     steps=   79 RMS= 0.70408E-02 Markov E=    -120.956607619292     t=     1297.0
guidesymopt> initial guidesym value for identity orientation=    -20.29924827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78700856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36473822     iterations=    15 aa      1.79651       -0.749493       -0.987881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41914432     iterations=    14 aa    -0.877492        -1.81472       -0.238801    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78700856     iterations=     9 aa      2.43808        0.528162         1.10494    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78700856     iterations=     6 aa     -1.77226        -2.02405        -1.32444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62616591     iterations=    13 aa      2.31649        -1.93374        0.292592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62616591     iterations=     6 aa     0.234646        0.111035        -1.89366    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62616591     iterations=     8 aa     0.316325E-01    0.220082        0.692548E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86009932     iterations=    17 aa     0.619264        -2.25865         1.18874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44775655     iterations=    11 aa     0.279441        -1.63628        0.131755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34212631     iterations=     9 aa     -1.61903         1.09537         1.24751    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86009932     iterations=    13 aa     0.473829        0.969490        0.580572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71665178     iterations=     7 aa      1.39022         2.18797       -0.124078    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91588814     iterations=    15 aa      2.35935        -1.19175        -1.14364    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91588814     iterations=    13 aa      2.45358       -0.367764       -0.907809    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91588814     iterations=    12 aa     -1.12921         2.37702         1.13087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13586055     iterations=    15 aa      1.46721        -1.23137       -0.820303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34212631     iterations=     8 aa     -1.55884         1.14982         1.19438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31554962     iterations=    10 aa      1.93498         1.43278         2.00983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62616591     iterations=    12 aa     -2.37270        -1.78676       -0.225438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44775655     iterations=    10 aa     0.164678         1.48193       -0.312287    
guidesymopt> BEST orientation guidesym value     -20.91588814     for aa      2.453582022       -0.3677643329       -0.9078093142     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9913887     RMS=    0.7040842967E-02
guidesymcheck> mean and sd:         0.4474956382        0.3056623000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3777528940        1.3777528940       -3.5680297658
guidesymcheck> mean and sd:         0.4709713160        0.3467248440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8336694970        3.0788774537       -3.2087263016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21194 E=    -118.880845630038     steps=  142 RMS= 0.77193E-02 Markov E=    -120.991388655896     t=     1297.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21195 E=    -120.249911994342     steps=  116 RMS= 0.79844E-02 Markov E=    -120.991388655896     t=     1297.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21196 E=    -119.609726120180     steps=  128 RMS= 0.74469E-02 Markov E=    -120.991388655896     t=     1297.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21197 E=    -121.054133943751     steps=   89 RMS= 0.73867E-02 Markov E=    -120.991388655896     t=     1297.3
guidesymopt> initial guidesym value for identity orientation=    -20.34500959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45963835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03667551     iterations=    14 aa     0.615148         2.28391        0.570332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30334013     iterations=     8 aa     0.426022       -0.535086        0.474076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17099015     iterations=    12 aa     -1.32303       -0.503940        0.233772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23953617     iterations=     6 aa     0.819091        -1.50449        0.631302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00212629     iterations=    12 aa    -0.872366        -1.20281        -2.58162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68516523     iterations=    10 aa      1.26131        -2.17636         1.42317    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03667551     iterations=    13 aa    -0.967262        0.356732        -2.03578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55214934     iterations=     7 aa    -0.926868         2.07596         1.47499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23953617     iterations=    13 aa      2.17868       -0.179424         1.94744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00212629     iterations=    19 aa     -2.18884        0.178911        0.751372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00212629     iterations=    12 aa    -0.429510        -1.22994        -2.10675    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03667551     iterations=    14 aa      2.37115        -1.07649        -1.07953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68516523     iterations=    10 aa     0.926852        0.530781       -0.463753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68516523     iterations=     9 aa      1.20903       -0.609440        -2.19483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56502150     iterations=     8 aa    -0.604425       -0.261102        -1.45822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57759050     iterations=    14 aa     0.217970        -2.25796       -0.687284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68516523     iterations=    10 aa     -1.65367        -1.27411       -0.146006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17099015     iterations=    12 aa      1.64827       -0.811017       -0.984529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13108205     iterations=    12 aa      1.25648       -0.398131         1.52599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45963835     iterations=    17 aa      2.08594        -2.06294        0.490346E-01
guidesymopt> BEST orientation guidesym value     -21.03667551     for aa     0.6151479383         2.283908515        0.5703322442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0541339     RMS=    0.7386704769E-02
guidesymcheck> mean and sd:         0.4296530457        0.3003560296 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532542827        0.3266160390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6185937895        2.8082059581       -3.1676795538
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21198 E=    -118.802738473055     steps=   92 RMS= 0.79958E-02 Markov E=    -121.054133943751     t=     1297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21199 E=    -119.789774013503     steps=   83 RMS= 0.51002E-02 Markov E=    -121.054133943751     t=     1297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21200 E=    -119.810585827589     steps=   85 RMS= 0.32284E-02 Markov E=    -121.054133943751     t=     1297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21201 E=    -120.529127001673     steps=   81 RMS= 0.69238E-02 Markov E=    -121.054133943751     t=     1297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21202 E=    -119.742917351954     steps=   97 RMS= 0.78304E-02 Markov E=    -121.054133943751     t=     1297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21203 E=    -120.448122576324     steps=   82 RMS= 0.47207E-02 Markov E=    -121.054133943751     t=     1297.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21204 E=    -121.089254825908     steps=   88 RMS= 0.55222E-02 Markov E=    -121.054133943751     t=     1297.7
guidesymopt> initial guidesym value for identity orientation=    -20.33438647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45225837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72663793     iterations=    10 aa    -0.477618         1.19817         2.02948    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13883519     iterations=    11 aa     -1.65101        -2.17756         1.51274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96598002     iterations=     9 aa    -0.951512        0.653687        -2.56903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96598002     iterations=    16 aa    -0.146192       -0.872561         1.15227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53112627     iterations=    11 aa      1.06564        -1.29950         2.41125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45225837     iterations=    13 aa     0.138756       -0.149171E-01    -2.47550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33126443     iterations=     9 aa     0.388863       -0.553790        0.258516    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13883519     iterations=    17 aa     -1.59309        -2.25534         1.52865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96598002     iterations=     9 aa    -0.121848         2.45764        0.802615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36916207     iterations=     8 aa      2.23795        -1.87714        0.637483E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21401958     iterations=    18 aa    -0.206285E-01   -0.370908        -2.15269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45225837     iterations=    12 aa    -0.144860E-01    0.111512         1.13457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45225837     iterations=    12 aa     0.126836        0.139348E-01    -2.04316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96598002     iterations=    14 aa      2.47081       -0.227573       -0.847751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26907168     iterations=    10 aa     0.876007        -2.11247        -1.85280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21401958     iterations=     7 aa     -2.87488       -0.494342E-01    0.232223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33126443     iterations=     8 aa     0.752460       -0.156894         1.69931    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13883519     iterations=    12 aa     -2.15703        0.332548        0.554838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96598002     iterations=    13 aa     0.603218       -0.952505         2.48418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29850162     iterations=    11 aa     -1.64671       -0.988753        -1.60527    
guidesymopt> BEST orientation guidesym value     -21.13883519     for aa     -1.651013332        -2.177564482         1.512743052     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0892548     RMS=    0.5522152581E-02
guidesymcheck> mean and sd:         0.4238214755        0.2977292375 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4497775771        0.3508809477 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21205 E=    -121.087871712613     steps=   57 RMS= 0.50588E-02 Markov E=    -121.089254825908     t=     1297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21206 E=    -119.353854698561     steps=   60 RMS= 0.73580E-02 Markov E=    -121.087871712613     t=     1297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21207 E=    -121.088331816413     steps=   73 RMS= 0.64683E-02 Markov E=    -121.087871712613     t=     1297.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21208 E=    -120.571930429772     steps=   64 RMS= 0.74815E-02 Markov E=    -121.088331816413     t=     1297.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21209 E=    -120.987553230690     steps=   74 RMS= 0.71418E-02 Markov E=    -121.088331816413     t=     1297.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21210 E=    -119.088689722027     steps=  118 RMS= 0.72056E-02 Markov E=    -121.088331816413     t=     1298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21211 E=    -120.595506882804     steps=   75 RMS= 0.55839E-02 Markov E=    -121.088331816413     t=     1298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21212 E=    -120.990851940217     steps=  104 RMS= 0.67265E-02 Markov E=    -121.088331816413     t=     1298.1
guidesymopt> initial guidesym value for identity orientation=    -20.43129007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68708613    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86597664     iterations=     8 aa     0.276706         1.19122        -2.08160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40084011     iterations=     7 aa     -1.75845        -2.48684        0.552461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78676242     iterations=    10 aa     -2.17513       -0.354592       -0.822825    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97406504     iterations=     8 aa    -0.939215        0.775419        -2.79149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86597664     iterations=    11 aa      1.96828       -0.903176        0.246881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90138819     iterations=    10 aa     -1.11734        0.522427        -2.74399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45240863     iterations=     8 aa      1.44937         1.71528        -1.38465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62483811     iterations=    12 aa     -1.70981       -0.904355         2.26119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64016681     iterations=    15 aa    -0.719992         1.75843        -2.26074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86597664     iterations=    14 aa      2.23058       -0.128034        0.664696    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86597664     iterations=    22 aa    -0.872769        -1.23390         2.81090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54660073     iterations=    20 aa     -2.34105        0.532798E-02    -2.24849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54660073     iterations=    11 aa      1.87910       -0.566908         1.76529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54660073     iterations=     9 aa      1.90272        0.570471        -2.01337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78676242     iterations=    13 aa     -1.08770         1.06634         2.61849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31185130     iterations=    11 aa    -0.175926       -0.833545        -1.16193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54660073     iterations=     8 aa      1.24820        -1.19800         1.11492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78676242     iterations=    22 aa     0.858306        -2.21084         1.21475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68708613     iterations=    13 aa     0.289727        0.559148E-01    -2.12986    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53188128     iterations=    15 aa     -1.94056        -1.75161         1.37264    
guidesymopt> BEST orientation guidesym value     -21.53188128     for aa     -1.940564618        -1.751614680         1.372640712     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9908519     RMS=    0.6726529909E-02
guidesymcheck> mean and sd:         0.3766593278        0.2771689517 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3985277769        0.3483397450 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4469490478        1.8013509976       -3.9170416052
      11        1.5973180845        2.3963461942       -2.5474221683
guidesymcheck> suggest replacing atom       11 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21213 E=     -120.1064209810 steps=   46 RMS= 0.74239E-02                               t=     1298.2
guidesymcheck> suggest replacing atom       25 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21214 E=     -119.7845999839 steps=   72 RMS= 0.71584E-02                               t=     1298.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21215 E=    -120.132982682574     steps=   81 RMS= 0.61210E-02 Markov E=    -120.990851940217     t=     1298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21216 E=    -119.815284371308     steps=   67 RMS= 0.70487E-02 Markov E=    -120.990851940217     t=     1298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21217 E=    -120.620311724236     steps=   63 RMS= 0.59717E-02 Markov E=    -120.990851940217     t=     1298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21218 E=    -120.358439138605     steps=   64 RMS= 0.64261E-02 Markov E=    -120.990851940217     t=     1298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21219 E=    -120.640933054228     steps=   85 RMS= 0.73211E-02 Markov E=    -120.990851940217     t=     1298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21220 E=    -119.623506959073     steps=  180 RMS= 0.79912E-02 Markov E=    -120.990851940217     t=     1298.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21221 E=    -119.072449023761     steps=  187 RMS= 0.74449E-02 Markov E=    -120.990851940217     t=     1298.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21222 E=    -119.353164868427     steps=   69 RMS= 0.75950E-02 Markov E=    -120.990851940217     t=     1298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21223 E=    -119.204420686212     steps=   78 RMS= 0.74044E-02 Markov E=    -120.990851940217     t=     1298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21224 E=    -120.184528195643     steps=   97 RMS= 0.71447E-02 Markov E=    -120.990851940217     t=     1298.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21225 E=    -119.887402705071     steps=  200 RMS= 0.61034E-02 Markov E=    -120.990851940217     t=     1298.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21226 E=    -118.872002972090     steps=  111 RMS= 0.66660E-02 Markov E=    -120.990851940217     t=     1298.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21227 E=    -120.987509585136     steps=   72 RMS= 0.71900E-02 Markov E=    -120.990851940217     t=     1299.0
guidesymopt> initial guidesym value for identity orientation=    -20.40638224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68399743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82573954     iterations=    11 aa    -0.329253        -2.13666        0.666485    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.54462816     iterations=    10 aa     0.967844         2.39405        -1.33985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82573954     iterations=    28 aa     -1.38588        0.952075         2.87740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90351025     iterations=    22 aa     -1.01226         2.27241        0.881008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68399743     iterations=    14 aa     -3.00315        0.701237       -0.388000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80979801     iterations=    13 aa    -0.918120        0.174096         1.13919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97244731     iterations=    13 aa    -0.409896       -0.717684        0.410083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68399743     iterations=    12 aa     0.369046       -0.135909        -3.09821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97244731     iterations=    12 aa     0.550699       -0.923833         2.36536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90351025     iterations=    16 aa     0.619949         2.22765        0.230271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84488409     iterations=    11 aa     -1.56342        0.933598         2.67212    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84039554     iterations=    13 aa      2.17718         1.37660         1.33164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61427749     iterations=     6 aa     0.247174         1.51605        -1.24106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45750810     iterations=     5 aa     -1.21599       -0.715686       -0.822648E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80979801     iterations=    14 aa     -1.02594       -0.347536         2.07563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53693670     iterations=    18 aa    -0.215428         1.53200        0.117443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58156201     iterations=    17 aa     0.612285        -2.30608         2.06463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97244731     iterations=    13 aa    -0.964616        0.246954        -2.02516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68399743     iterations=    12 aa     0.179367E-01    0.255495        0.581070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90351025     iterations=    15 aa    -0.475650       -0.694448       -0.196176    
guidesymopt> BEST orientation guidesym value     -21.54462816     for aa     0.9678444292         2.394051377        -1.339851422     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9875096     RMS=    0.7189975894E-02
guidesymcheck> mean and sd:         0.3669314373        0.2722167825 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3937932306        0.3520692658 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5113601238        1.8543626301       -3.9141765818
      11        1.5974974460        2.4398421459       -2.5795428008
guidesymcheck> suggest replacing atom       11 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21228 E=     -120.1059176973 steps=   48 RMS= 0.74113E-02                               t=     1299.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21229 E=     -119.7846502384 steps=   73 RMS= 0.73809E-02                               t=     1299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21230 E=    -119.879738763041     steps=   56 RMS= 0.77567E-02 Markov E=    -120.987509585136     t=     1299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21231 E=    -120.990076026309     steps=   73 RMS= 0.67305E-02 Markov E=    -120.987509585136     t=     1299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21232 E=    -119.608353388877     steps=  115 RMS= 0.63177E-02 Markov E=    -120.990076026309     t=     1299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21233 E=    -119.165515898254     steps=  136 RMS= 0.71585E-02 Markov E=    -120.990076026309     t=     1299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21234 E=    -120.400030663974     steps=   75 RMS= 0.70252E-02 Markov E=    -120.990076026309     t=     1299.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21235 E=    -120.049967939988     steps=   85 RMS= 0.55944E-02 Markov E=    -120.990076026309     t=     1299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21236 E=    -119.775322544123     steps=  171 RMS= 0.62348E-02 Markov E=    -120.990076026309     t=     1299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21237 E=    -120.351702157464     steps=   56 RMS= 0.59863E-02 Markov E=    -120.990076026309     t=     1299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21238 E=    -120.169191797244     steps=   56 RMS= 0.64930E-02 Markov E=    -120.990076026309     t=     1299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21239 E=    -120.478854177370     steps=   62 RMS= 0.66552E-02 Markov E=    -120.990076026309     t=     1299.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21240 E=    -120.400701501261     steps=   55 RMS= 0.79862E-02 Markov E=    -120.990076026309     t=     1299.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21241 E=    -120.990491771529     steps=   68 RMS= 0.78830E-02 Markov E=    -120.990076026309     t=     1299.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21242 E=    -119.699187440995     steps=  109 RMS= 0.70587E-02 Markov E=    -120.990491771529     t=     1299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21243 E=    -120.333206417877     steps=   94 RMS= 0.72242E-02 Markov E=    -120.990491771529     t=     1299.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21244 E=    -119.945202346287     steps=  104 RMS= 0.57534E-02 Markov E=    -120.990491771529     t=     1299.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21245 E=    -120.988733182747     steps=   73 RMS= 0.71451E-02 Markov E=    -120.990491771529     t=     1299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21246 E=    -120.986891926167     steps=   74 RMS= 0.70930E-02 Markov E=    -120.988733182747     t=     1299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21247 E=    -120.987210464435     steps=   57 RMS= 0.74359E-02 Markov E=    -120.986891926167     t=     1299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21248 E=    -120.605192846860     steps=  141 RMS= 0.68301E-02 Markov E=    -120.987210464435     t=     1300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21249 E=    -120.984628799934     steps=   61 RMS= 0.74392E-02 Markov E=    -120.987210464435     t=     1300.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21250 E=    -119.528851149850     steps=   84 RMS= 0.74340E-02 Markov E=    -120.984628799934     t=     1300.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21251 E=    -120.654884062083     steps=   96 RMS= 0.69987E-02 Markov E=    -120.984628799934     t=     1300.2
guidesymopt> initial guidesym value for identity orientation=    -20.18298849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86769473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14462789     iterations=     8 aa    -0.835850       -0.947062         1.82507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54048513     iterations=     8 aa    -0.660660         2.62732        0.791056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14462789     iterations=     7 aa    -0.400693        -1.47729         2.57441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54048513     iterations=    24 aa    -0.406492         2.64082        0.734873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27256552     iterations=     7 aa      1.49470        0.889336        0.449121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63636494     iterations=    20 aa    -0.798099        -1.74070        0.340730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27454900     iterations=     8 aa     -1.08069        -1.73096        -1.57873    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86769473     iterations=    13 aa      1.30417         2.26969        -1.45954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21403180     iterations=    11 aa     -1.74363         2.21102       -0.182089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27454900     iterations=     7 aa      2.05618        0.854016         1.87399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57936961     iterations=    12 aa      2.24749        0.446643       -0.520434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58345148     iterations=    12 aa      2.56009        -1.75208        0.342502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63284930     iterations=    11 aa      1.10780        -1.13015        -2.77512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37011233     iterations=    21 aa      1.60410        0.657317E-02    -2.14592    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86769473     iterations=    28 aa     0.933963       -0.445115        0.408289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26641111     iterations=     8 aa    -0.135483        -2.06836         1.73370    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86769473     iterations=     9 aa     -2.14536        -1.17583         1.26999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21014066     iterations=     9 aa     -2.71683       -0.507851        0.939053    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86769473     iterations=    13 aa     -1.95620        0.844338        0.310619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57936961     iterations=    12 aa    -0.996442        0.549051        -2.17488    
guidesymopt> BEST orientation guidesym value     -20.86769473     for aa     -1.956198949        0.8443379424        0.3106191851     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6548841     RMS=    0.6998720982E-02
guidesymcheck> mean and sd:         0.4590400214        0.3202528578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4914422706        1.4914422706       -3.3956779981
guidesymcheck> mean and sd:         0.4711146414        0.3532594245 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7444030866        2.4745823019       -3.8953344718
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21252 E=    -120.657000012420     steps=   59 RMS= 0.57900E-02 Markov E=    -120.654884062083     t=     1300.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21253 E=    -119.718843765784     steps=  198 RMS= 0.62724E-02 Markov E=    -120.657000012420     t=     1300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21254 E=    -120.296653703832     steps=   80 RMS= 0.78283E-02 Markov E=    -120.657000012420     t=     1300.4
guidesymopt> initial guidesym value for identity orientation=    -20.16191366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59700897    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92923208     iterations=     8 aa    -0.569670         2.18699       -0.701570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32301659     iterations=    15 aa     0.263859        -1.82564       -0.784569    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30595428     iterations=    10 aa    -0.141217        0.268239        0.246308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43347208     iterations=    25 aa    -0.417877         1.38396         1.75560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46770546     iterations=    10 aa    -0.637510        0.765852        0.239383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59700897     iterations=     8 aa    -0.683939E-01    0.958363        -1.30201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18778552     iterations=    10 aa     -1.55241         1.76911        0.371212    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92923208     iterations=    13 aa     0.830494         1.36274         2.99087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23903637     iterations=    17 aa     -1.74516       -0.428139       -0.501277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00759783     iterations=    15 aa     0.522040         1.53346        -1.13222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50213388     iterations=    10 aa     0.220607E-01    0.297126         1.28180    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92923208     iterations=    12 aa     0.312030       -0.974863        -1.05060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59700897     iterations=    20 aa    -0.984259       -0.834444E-03     1.48324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22368084     iterations=     7 aa      1.32547        0.352333        0.897247E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99791778     iterations=     9 aa     -2.85602        0.313298        -1.18818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59700897     iterations=    21 aa     -1.01853       -0.678480         2.52829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40870534     iterations=     7 aa      1.96666         1.43708        -1.51580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59700897     iterations=     8 aa    -0.945287        0.125528         1.23931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27114338     iterations=     8 aa     -1.06557        -1.06540        0.902196    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92923208     iterations=    13 aa      1.07739        0.189532         1.57195    
guidesymopt> BEST orientation guidesym value     -20.92923208     for aa      1.077393313        0.1895320843         1.571946571     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2966537     RMS=    0.7828342783E-02
guidesymcheck> mean and sd:         0.4323287485        0.3130250011 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4736841727        0.3920236620 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.6585110965        2.0912337933       -2.8860969204
       6        1.8984363598        3.0482636063       -3.3797857608
guidesymcheck> suggest replacing atom        6 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21255 E=     -119.6138966374 steps=   62 RMS= 0.67928E-02                               t=     1300.5
guidesymcheck> suggest replacing atom       52 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21256 E=     -119.5373083918 steps=   74 RMS= 0.55612E-02                               t=     1300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21257 E=    -120.269828677392     steps=  133 RMS= 0.79427E-02 Markov E=    -120.296653703832     t=     1300.6
guidesymopt> initial guidesym value for identity orientation=    -20.11138119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81625424    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81625424     iterations=    11 aa    -0.701907         2.09800       -0.684221    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69028901     iterations=    19 aa    -0.188157         2.56508        0.870541    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81625424     iterations=    11 aa     0.577350       -0.848891       -0.581893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01372568     iterations=    13 aa    -0.842658         1.13819        0.234656E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81625424     iterations=     7 aa      1.68045         2.17826        -1.52181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53580181     iterations=    24 aa      2.46770        0.412355        0.890691    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81625424     iterations=    16 aa     -2.06166        -1.45323         1.33205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53580181     iterations=    11 aa      1.50023         2.69018         1.31759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46572745     iterations=    12 aa     0.849743        -2.09496         1.32580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46572745     iterations=    12 aa    -0.562962        -1.93091        0.539940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23708362     iterations=    20 aa      1.51207         2.82925        0.195563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22174805     iterations=    21 aa    -0.134993        0.270075         2.07644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53580181     iterations=    11 aa     -1.33102        -2.34995        -1.15726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20294245     iterations=     8 aa      1.43506         1.34922        -1.26950    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81625424     iterations=    17 aa      1.02134         2.34873        -1.37463    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81625424     iterations=    13 aa    -0.805903        -3.02548         1.59903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05306534     iterations=    12 aa     -1.81722       -0.833927        -1.01043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69028901     iterations=    12 aa      2.39621        -1.06041       -0.945618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07339796     iterations=    15 aa    -0.438367       -0.232302         1.73109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96463003     iterations=     8 aa     0.133850        -1.19454        -2.73910    
guidesymopt> BEST orientation guidesym value     -20.81625424     for aa     -2.061660957        -1.453225698         1.332051600     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2698287     RMS=    0.7942698948E-02
guidesymcheck> mean and sd:         0.4349238261        0.3229492029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6325634130        1.6325634130       -3.5899046109
guidesymcheck> mean and sd:         0.4640105981        0.3676717049 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8597009567        2.6096528603       -3.6466290998
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21258 E=    -119.832528987598     steps=   76 RMS= 0.77894E-02 Markov E=    -120.269828677392     t=     1300.7
guidesymopt> initial guidesym value for identity orientation=    -20.13267028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17749519    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92724099     iterations=     8 aa     0.726007       -0.704803       -0.901346E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61166399     iterations=    11 aa     0.516147       -0.934069         2.17639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59253160     iterations=    15 aa     -2.09810        0.370734        -1.21168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61166399     iterations=     9 aa      2.24381        0.748795       -0.585114    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92724099     iterations=    20 aa     -2.19824        0.262750        0.694536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61946366     iterations=    33 aa    -0.192074         1.19409         1.78463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04772356     iterations=    10 aa     0.155377        -2.18876         1.86982    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92724099     iterations=    12 aa     0.243165        -1.04653        -1.12931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61946366     iterations=    15 aa     -1.10700         1.13557         2.78748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80796079     iterations=    17 aa     0.986173        -2.29098        0.619205    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17749519     iterations=    26 aa     -1.73361        -2.56014        0.308279E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67451875     iterations=    11 aa    -0.707917        0.980598        -2.97192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02014133     iterations=     9 aa     -1.81910        0.510668       -0.534913E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03470571     iterations=     9 aa      2.05201       -0.185885        -2.18446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61166399     iterations=    10 aa      1.31093         1.88084        0.638443E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23614991     iterations=     7 aa      1.70709       -0.556968        0.551672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16481527     iterations=     8 aa     0.853747       -0.770938        0.638798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23614991     iterations=     8 aa      1.39368        -1.07939        0.554667E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67451875     iterations=    12 aa    -0.807807       -0.844559E-01    -1.05625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69188135     iterations=    13 aa    -0.969897       -0.878327         2.96699    
guidesymopt> BEST orientation guidesym value     -20.92724099     for aa     0.7260073371       -0.7048026390       -0.9013457589E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8325290     RMS=    0.7789417147E-02
guidesymcheck> mean and sd:         0.4196346133        0.3062132300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3748189211        1.3748189211       -3.0531319130
guidesymcheck> mean and sd:         0.4114580608        0.3023044674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21259 E=    -119.979692221633     steps=  160 RMS= 0.69502E-02 Markov E=    -119.832528987598     t=     1300.8
guidesymopt> initial guidesym value for identity orientation=    -20.06408575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62732204    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21495184     iterations=     9 aa    -0.902750        -1.35179       -0.385067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42123295     iterations=    17 aa     0.436789        -2.09113       -0.401365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23656038     iterations=    21 aa     0.227715       -0.407197E-01    0.742381    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93693540     iterations=    19 aa    -0.198969E-01     2.31932       -0.927997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93206578     iterations=     7 aa      1.74521        0.804330        -2.08355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42123295     iterations=    17 aa     -1.00738        0.431108         1.12732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22092174     iterations=    11 aa      1.32783        -2.40996       -0.407869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42123295     iterations=    12 aa      2.42792        0.499905         1.32454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41387160     iterations=    22 aa     0.659493        -2.33211         1.30115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43833440     iterations=    14 aa     -1.92027       -0.528653       -0.609059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54142129     iterations=    26 aa      2.45623        0.274724        0.888965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62732204     iterations=    15 aa     -1.63181         2.35652         1.20577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62732204     iterations=     9 aa    -0.744327       -0.307446       -0.482726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62732204     iterations=    11 aa      2.33483        0.491409       -0.427326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92583415     iterations=    11 aa     -2.58421        0.594605        0.724482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23656038     iterations=    11 aa    -0.330931         2.97274       -0.268054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33121873     iterations=    18 aa    -0.497400        -1.28162       -0.725931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05931942     iterations=    18 aa     0.898228         1.69444         1.45491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62732204     iterations=    13 aa    -0.804249       -0.169794       -0.829402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22092174     iterations=     5 aa      2.60727        0.911706        0.432846    
guidesymopt> BEST orientation guidesym value     -20.93693540     for aa    -0.1989686692E-01     2.319318300       -0.9279969222     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9796922     RMS=    0.6950222261E-02
guidesymcheck> mean and sd:         0.4185096968        0.3609676661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.1416049212        2.1416049212       -3.3581808702
guidesymcheck> mean and sd:         0.4094654033        0.3318620830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9514564476        3.4519609759       -3.1766480991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21260 E=    -119.970645143322     steps=   63 RMS= 0.64385E-02 Markov E=    -119.979692221633     t=     1300.9
guidesymopt> initial guidesym value for identity orientation=    -20.07219279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96642305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49596634     iterations=    18 aa      1.30237        0.406822E-01    -1.24782    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66378619     iterations=    18 aa    -0.129361       -0.868367         1.47513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23289655     iterations=    16 aa     0.956801        -3.16259        0.239063    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96642305     iterations=    17 aa     -2.29788       -0.223275        0.913850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23289655     iterations=     9 aa     0.764435        -3.20413        0.254785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56591869     iterations=     9 aa     -2.58610        -1.59208        -1.35515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56591869     iterations=     9 aa    -0.375278        0.788386       -0.618649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56591869     iterations=    14 aa      1.93009        -1.24078        0.234271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49596634     iterations=    23 aa      1.14826        0.444858       -0.665133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23289655     iterations=    18 aa      1.84051         2.53551       -0.351762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31239685     iterations=    12 aa     -1.07303        -1.04211        -1.43123    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96642305     iterations=    14 aa     0.667820       -0.733904       -0.196068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56591869     iterations=    10 aa    -0.641190        0.571340        0.128567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41203998     iterations=     8 aa    -0.289472         1.00085       -0.491002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49596634     iterations=    22 aa      1.36195       -0.375824        -1.74990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23289655     iterations=    16 aa     0.716249        -3.21258        0.258539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05924129     iterations=    21 aa     -1.25630       -0.660346E-02    0.542141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92032388     iterations=    12 aa      2.38223         1.57247        -1.01956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23179839     iterations=    14 aa      1.05233         2.56264        0.587631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49596634     iterations=    13 aa      1.34538       -0.751714        -2.13329    
guidesymopt> BEST orientation guidesym value     -20.96642305     for aa     0.6678200076       -0.7339041116       -0.1960678418     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9706451     RMS=    0.6438544943E-02
guidesymcheck> mean and sd:         0.4052718402        0.3323759395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9817022768        1.9817022768       -3.1859952645
guidesymcheck> mean and sd:         0.4140055084        0.3633556517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.1526887647        2.7331466618       -3.3974600429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21261 E=    -119.941796467391     steps=   92 RMS= 0.67505E-02 Markov E=    -119.970645143322     t=     1301.0
guidesymopt> initial guidesym value for identity orientation=    -20.04632791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11876328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25477048     iterations=    12 aa     -1.73061         2.30429       -0.132023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17384595     iterations=    12 aa      1.72619       -0.631721       -0.447781E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25477048     iterations=    21 aa     0.297356        0.768536E-01     1.66628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58435029     iterations=    11 aa     -1.74902        -1.83549        -1.41394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69093119     iterations=    13 aa     0.889767        -2.04694         1.42311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42861050     iterations=    10 aa      1.37701         1.99465        0.808824E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39696891     iterations=     9 aa    -0.255271         1.80708        0.137392    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11876328     iterations=     7 aa    -0.747158        -1.15782        -2.57106    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39696891     iterations=    14 aa    -0.367446        -1.28736       -0.545117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59159028     iterations=    13 aa     0.119675         2.51248        0.831440    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11876328     iterations=     9 aa    -0.504656        -1.17046        -2.29528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25477048     iterations=     9 aa     0.235310       -0.137764        0.111896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13266075     iterations=     9 aa     -1.45756       -0.418615        0.369604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59159028     iterations=    10 aa      2.30575        0.560648       -0.381153    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11876328     iterations=    18 aa     -1.70503        -2.24135         1.49525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47276687     iterations=     7 aa    -0.625867         1.27069       -0.719979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39696891     iterations=     9 aa     -1.99551        0.554597E-01    -2.56911    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11876328     iterations=     6 aa    -0.338025        -1.16312        -2.08272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48091595     iterations=    14 aa    -0.667519        0.394256        -2.25251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59159028     iterations=    13 aa      2.28050        0.636131       -0.349002    
guidesymopt> BEST orientation guidesym value     -21.11876328     for aa      1.129724549         2.327296541        -1.333091924     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9417965     RMS=    0.6750454852E-02
guidesymcheck> mean and sd:         0.3915688287        0.3122356208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3949510655        1.3949510655       -2.9631954374
guidesymcheck> mean and sd:         0.3975686515        0.3462246713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.0145141527        3.4094652183       -2.9631954374
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21262 E=    -119.948216788095     steps=   77 RMS= 0.57829E-02 Markov E=    -119.941796467391     t=     1301.1
guidesymopt> initial guidesym value for identity orientation=    -20.08488921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13200638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88601412     iterations=    10 aa      1.11593        0.167778        0.308008E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25143815     iterations=    12 aa    -0.885136        -1.37706       -0.353556    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13200638     iterations=    10 aa     0.758916       -0.606345        0.433807E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48885154     iterations=    12 aa     -1.01770        -1.99396        -1.80163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23020292     iterations=     9 aa     0.213369        0.116261        -2.14483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67154410     iterations=    14 aa     0.951871        0.641815       -0.599121    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13200638     iterations=    17 aa     -2.22724        -1.11767         1.20733    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13200638     iterations=    12 aa     0.874483       -0.441030        0.424062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21763497     iterations=    14 aa    -0.949339E-01    0.593947        -2.09963    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13200638     iterations=    15 aa      1.07410        0.598653         2.17653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44862958     iterations=    10 aa     0.112448         1.83023       -0.144125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53117245     iterations=     9 aa    -0.140404         2.27464        0.923322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06927997     iterations=     8 aa      1.32367       -0.876782        -1.42596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31595356     iterations=    17 aa     -1.84492        -1.58832        0.885079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44862958     iterations=     7 aa     -1.92155        0.904884         1.44664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21763497     iterations=     9 aa      2.62770        0.632181        0.369168    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13200638     iterations=    15 aa     0.923440         1.17192         2.82547    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13200638     iterations=    11 aa      1.08774        0.417986         1.93082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17148358     iterations=     7 aa     -1.50807        0.193408       -0.243285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48885154     iterations=    17 aa      1.83959         1.08126         1.64657    
guidesymopt> BEST orientation guidesym value     -21.13200638     for aa     0.8744831768       -0.4410300281        0.4240619503     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9482168     RMS=    0.5782945136E-02
guidesymcheck> mean and sd:         0.3887583802        0.3135837797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6112146662        1.6112146662       -2.8311319852
guidesymcheck> mean and sd:         0.3775545993        0.2735745699 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21263 E=    -120.345955264006     steps=  143 RMS= 0.77586E-02 Markov E=    -119.948216788095     t=     1301.2
guidesymopt> initial guidesym value for identity orientation=    -19.89087578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64292214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96422857     iterations=     8 aa      1.82214        0.410227        -1.64638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92904390     iterations=    16 aa      1.49507         2.15248        0.567614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32009755     iterations=     8 aa     0.722245        -1.13886         2.24540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13567725     iterations=    12 aa     0.872359        0.533713       -0.563553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13802705     iterations=     6 aa     -1.18689       -0.488477         2.25188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96422857     iterations=    22 aa      2.07588       -0.184180        -2.03586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32009755     iterations=    14 aa     -3.22592        0.558351         1.61770    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14345087     iterations=    12 aa    -0.156692       -0.815355        -2.58518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81713582     iterations=    11 aa      2.64840        0.165002        -1.29478    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64292214     iterations=    11 aa     0.913206       -0.239097        0.671738    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64292214     iterations=    11 aa     -1.79966         1.29462       -0.554373E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32009755     iterations=    14 aa     0.496582         2.09331        0.559189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32009755     iterations=    14 aa    -0.445582       -0.953731        0.483219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19670197     iterations=    15 aa     0.174613         1.46066        -1.64702    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64292214     iterations=    11 aa     -1.87137         1.18974        0.577563E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02936709     iterations=     9 aa      1.30544        -2.11049        -1.44907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06060027     iterations=     8 aa     0.962877       -0.288575        -1.89973    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64292214     iterations=     8 aa     -2.23449        0.363910        0.497989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92458646     iterations=    14 aa    -0.300491         2.12391        -2.04613    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64292214     iterations=    12 aa     -2.04539        0.880784        0.233488    
guidesymopt> BEST orientation guidesym value     -20.64292214     for aa     -1.649068165        -2.267367897         1.397128601     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3459553     RMS=    0.7758628283E-02
guidesymcheck> mean and sd:         0.4758381910        0.3819911109 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4597595631        0.3612298338 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21264 E=    -119.913764154551     steps=   72 RMS= 0.70557E-02 Markov E=    -120.345955264006     t=     1301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21265 E=    -119.132289811120     steps=  126 RMS= 0.61834E-02 Markov E=    -120.345955264006     t=     1301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21266 E=    -120.608363411704     steps=  143 RMS= 0.78189E-02 Markov E=    -120.345955264006     t=     1301.4
guidesymopt> initial guidesym value for identity orientation=    -19.97778123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37026627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84520843     iterations=    10 aa    -0.250281         1.74327        0.433814    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44067352     iterations=    20 aa    -0.616371         1.28102         1.85695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75356554     iterations=     8 aa     0.421628         1.49957        0.881202    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44067352     iterations=    17 aa     -1.92608         1.99955        -1.84644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68720742     iterations=     7 aa     -1.81309        -1.04135        0.459014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11528987     iterations=    25 aa     0.167451        0.143723E-01    -1.11532    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44067352     iterations=    16 aa    -0.950971        -1.71095        0.163516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57585046     iterations=     8 aa     0.212730        0.955145       -0.464692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08390913     iterations=    11 aa    -0.158084        0.413654        -1.75451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37026627     iterations=    10 aa    -0.145037         1.06231        -1.09446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39132329     iterations=    11 aa      1.03457         2.06836        0.411619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44067352     iterations=     8 aa     -1.99527       -0.526612       -0.877533    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83564729     iterations=    10 aa     0.962780        0.115369E-01     1.14659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08390913     iterations=    18 aa      1.48299         2.61974        0.578629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11528987     iterations=    12 aa     -1.84814        -2.34639        0.611499E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09060735     iterations=     8 aa      1.60833       -0.666760        -1.02249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08390913     iterations=    19 aa      2.74291       -0.309146        0.109551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37026627     iterations=    12 aa    -0.970687        -2.24348        -1.23583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75356554     iterations=     8 aa     -1.14548        -1.18692        0.870178E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44067352     iterations=    20 aa     -2.18985         1.16136        -1.65619    
guidesymopt> BEST orientation guidesym value     -20.83564729     for aa     0.9627804170        0.1153690889E-01     1.146591397     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6083634     RMS=    0.7818857124E-02
guidesymcheck> mean and sd:         0.4421600730        0.3420796716 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4404260990        0.3391877379 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21267 E=    -119.598428487412     steps=  106 RMS= 0.69135E-02 Markov E=    -120.608363411704     t=     1301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21268 E=    -119.783489759144     steps=  101 RMS= 0.67731E-02 Markov E=    -120.608363411704     t=     1301.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21269 E=    -120.613904462636     steps=   60 RMS= 0.74085E-02 Markov E=    -120.608363411704     t=     1301.6
guidesymopt> initial guidesym value for identity orientation=    -19.98721682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14081980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01323080     iterations=     7 aa     0.968208       -0.620937         2.11052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03609064     iterations=    14 aa     -1.88008        -2.63160       -0.239693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11118534     iterations=    10 aa      2.25419       -0.549816       -0.600126    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.21093366     iterations=    20 aa      2.41420       -0.244790       -0.814294    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30025965     iterations=    15 aa     0.193086        -2.00874        -1.03708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14081980     iterations=    11 aa     -2.64326         1.55460       -0.255938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17157537     iterations=     7 aa     -2.07289         1.65400        -1.44856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98021162     iterations=    10 aa     -1.08399       -0.585499        -2.30075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17157537     iterations=    13 aa      1.14690       -0.638799        -2.28531    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30919488     iterations=    10 aa     -1.49645        -2.09607        -1.39272    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.33406802     iterations=     8 aa     -1.15854        0.416394E-01    -1.74226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14081980     iterations=    16 aa    -0.433331E-01    0.215875         2.19158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21093366     iterations=     9 aa    -0.762156       -0.419317       -0.396235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14081980     iterations=    15 aa     -2.99141        0.318378       -0.188527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21093366     iterations=     9 aa    -0.691309       -0.518971       -0.132174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30919488     iterations=    16 aa      1.17629        -1.78057       -0.171152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30025965     iterations=     7 aa    -0.755289         1.03006       -0.411043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05594477     iterations=    13 aa     -1.46362         2.44382       -0.384756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88375719     iterations=     6 aa     0.352834       -0.895608        -2.28389    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87555032     iterations=    12 aa     0.950078       -0.559186E-01     1.01781    
guidesymopt> BEST orientation guidesym value     -20.87555032     for aa     0.9500778460       -0.5591857771E-01     1.017812164     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6139045     RMS=    0.7408527587E-02
guidesymcheck> mean and sd:         0.4347969044        0.3259678701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4388119630        0.3421283114 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21270 E=    -120.614828950792     steps=  100 RMS= 0.39771E-02 Markov E=    -120.613904462636     t=     1301.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21271 E=    -120.112212045245     steps=  110 RMS= 0.69562E-02 Markov E=    -120.614828950792     t=     1301.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21272 E=    -120.613044306826     steps=   61 RMS= 0.75797E-02 Markov E=    -120.614828950792     t=     1301.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21273 E=    -120.614401293815     steps=   53 RMS= 0.64012E-02 Markov E=    -120.613044306826     t=     1301.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21274 E=    -119.424558946954     steps=  120 RMS= 0.78538E-02 Markov E=    -120.614401293815     t=     1301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21275 E=    -119.215647011265     steps=   76 RMS= 0.71734E-02 Markov E=    -120.614401293815     t=     1301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21276 E=    -119.692192422237     steps=   81 RMS= 0.59801E-02 Markov E=    -120.614401293815     t=     1302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21277 E=    -119.833395955108     steps=   61 RMS= 0.75573E-02 Markov E=    -120.614401293815     t=     1302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21278 E=    -119.287793862120     steps=   73 RMS= 0.73202E-02 Markov E=    -120.614401293815     t=     1302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21279 E=    -120.054593559219     steps=   95 RMS= 0.69386E-02 Markov E=    -120.614401293815     t=     1302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21280 E=    -119.016080929826     steps=   60 RMS= 0.63290E-02 Markov E=    -120.614401293815     t=     1302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21281 E=    -118.659194448951     steps=   99 RMS= 0.50440E-02 Markov E=    -120.614401293815     t=     1302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21282 E=    -120.525502674604     steps=   63 RMS= 0.77068E-02 Markov E=    -120.614401293815     t=     1302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21283 E=    -120.184116879571     steps=  131 RMS= 0.67809E-02 Markov E=    -120.614401293815     t=     1302.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21284 E=    -120.523552986613     steps=   97 RMS= 0.75179E-02 Markov E=    -120.614401293815     t=     1302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21285 E=    -119.424969818632     steps=  136 RMS= 0.78090E-02 Markov E=    -120.614401293815     t=     1302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21286 E=    -119.229657311439     steps=  124 RMS= 0.59721E-02 Markov E=    -120.614401293815     t=     1302.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21287 E=    -120.245013464938     steps=   90 RMS= 0.72127E-02 Markov E=    -120.614401293815     t=     1302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21288 E=    -118.947044976893     steps=   65 RMS= 0.78217E-02 Markov E=    -120.614401293815     t=     1302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21289 E=    -119.157999459060     steps=  103 RMS= 0.69088E-02 Markov E=    -120.614401293815     t=     1302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21290 E=    -120.225297333575     steps=   75 RMS= 0.72547E-02 Markov E=    -120.614401293815     t=     1302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21291 E=    -119.975578205938     steps=  171 RMS= 0.65572E-02 Markov E=    -120.614401293815     t=     1302.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21292 E=    -120.614291357073     steps=   96 RMS= 0.60195E-02 Markov E=    -120.614401293815     t=     1302.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21293 E=    -119.369698972972     steps=  151 RMS= 0.68078E-02 Markov E=    -120.614291357073     t=     1302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21294 E=    -120.041194120517     steps=   83 RMS= 0.74791E-02 Markov E=    -120.614291357073     t=     1303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21295 E=    -118.451299619544     steps=   78 RMS= 0.75990E-02 Markov E=    -120.614291357073     t=     1303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21296 E=    -119.978078949342     steps=   72 RMS= 0.76234E-02 Markov E=    -120.614291357073     t=     1303.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21297 E=    -119.596749272401     steps=  176 RMS= 0.69360E-02 Markov E=    -120.614291357073     t=     1303.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21298 E=    -120.077402738782     steps=   68 RMS= 0.78168E-02 Markov E=    -120.614291357073     t=     1303.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21299 E=    -120.322774016108     steps=   85 RMS= 0.48468E-02 Markov E=    -120.614291357073     t=     1303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21300 E=    -119.172866819982     steps=   61 RMS= 0.62454E-02 Markov E=    -120.614291357073     t=     1303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21301 E=    -119.590843877966     steps=   76 RMS= 0.60844E-02 Markov E=    -120.614291357073     t=     1303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21302 E=    -120.310798252436     steps=  158 RMS= 0.66616E-02 Markov E=    -120.614291357073     t=     1303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21303 E=    -119.795599647910     steps=   91 RMS= 0.75884E-02 Markov E=    -120.614291357073     t=     1303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21304 E=    -119.986606383219     steps=  101 RMS= 0.73002E-02 Markov E=    -120.614291357073     t=     1303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21305 E=    -120.335397709966     steps=   74 RMS= 0.72359E-02 Markov E=    -120.614291357073     t=     1303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21306 E=    -119.296455668638     steps=  110 RMS= 0.79913E-02 Markov E=    -120.614291357073     t=     1303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21307 E=    -119.497554613470     steps=   76 RMS= 0.63328E-02 Markov E=    -120.614291357073     t=     1303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21308 E=    -120.614485741519     steps=   64 RMS= 0.63966E-02 Markov E=    -120.614291357073     t=     1303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21309 E=    -120.132310650349     steps=   60 RMS= 0.68909E-02 Markov E=    -120.614485741519     t=     1303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21310 E=    -120.183701287118     steps=  106 RMS= 0.57690E-02 Markov E=    -120.614485741519     t=     1303.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21311 E=    -120.544270700896     steps=   67 RMS= 0.64655E-02 Markov E=    -120.614485741519     t=     1303.8
guidesymopt> initial guidesym value for identity orientation=    -19.96128063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77276410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77276410     iterations=     9 aa     0.807183       -0.410871        0.246707    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34833249     iterations=    23 aa    -0.260192        0.982396       -0.944732    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77276410     iterations=     9 aa     0.918700       -0.152172        0.816334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01126963     iterations=     9 aa    -0.182666         2.04536       -0.440945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34833249     iterations=    17 aa     -2.08110        -1.88488        -1.48724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00903201     iterations=    20 aa     -1.48019       -0.567944        0.506201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91469926     iterations=     7 aa     -1.70939        -1.10932        -1.69474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34833249     iterations=    17 aa     -1.43085        -2.18384        -1.35158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14891794     iterations=    11 aa     0.200121       -0.166180        -2.89057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02442303     iterations=     8 aa     -1.33401         2.39701       -0.491816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92277552     iterations=    13 aa    -0.270183        -1.55462        0.989501E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34833249     iterations=    17 aa      2.17581       -0.525577        0.629868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14891794     iterations=    12 aa     0.932969E-01    0.154380        0.537667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96745619     iterations=     8 aa     -1.62131         1.64449        0.693330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02442303     iterations=     9 aa     0.502707        0.182332         1.23835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06452379     iterations=    13 aa     0.246107         1.92399         1.64883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00903201     iterations=    17 aa      1.48646        0.602350        0.532180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21644544     iterations=    12 aa    -0.840943        0.895774         2.30860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27597249     iterations=     9 aa      1.31392       -0.841053E-03    -1.66337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84585892     iterations=     8 aa     -1.58498         1.51802         1.53968    
guidesymopt> BEST orientation guidesym value     -20.77276410     for aa     -2.140327166        -1.415623908         1.154476762     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5442707     RMS=    0.6465475809E-02
guidesymcheck> mean and sd:         0.4485233400        0.3595916041 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417164540        0.3447961805 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21312 E=    -118.502215209634     steps=   84 RMS= 0.58742E-02 Markov E=    -120.544270700896     t=     1303.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21313 E=    -119.344364170264     steps=   88 RMS= 0.76704E-02 Markov E=    -120.544270700896     t=     1304.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21314 E=    -120.554580675567     steps=   80 RMS= 0.68513E-02 Markov E=    -120.544270700896     t=     1304.0
guidesymopt> initial guidesym value for identity orientation=    -20.14960626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42462994    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47822454     iterations=     9 aa      2.58852        0.354340       -0.623917    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59097310     iterations=     6 aa     -2.21084         1.63238         1.50003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38741817     iterations=    10 aa     0.478039         1.04684        0.328125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20462178     iterations=    16 aa    -0.910450         1.76731        -2.07617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39102853     iterations=     9 aa      2.27745        -1.36924        -1.19949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38115709     iterations=    12 aa      2.26773        0.240152        0.762254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35746467     iterations=    17 aa     -1.34642       -0.476821         1.74851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28230353     iterations=    12 aa      1.03576        -2.91275        0.115640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42462994     iterations=    16 aa      2.14007       -0.604361        0.612182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12861351     iterations=     8 aa      2.75187        0.564143        0.242542    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59097310     iterations=    14 aa    -0.332591       -0.956303        0.530670    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59097310     iterations=    13 aa    -0.498996         2.25377        0.940586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28230353     iterations=    11 aa     -2.99187        0.832153       -0.127853    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91036780     iterations=    13 aa    -0.881756         2.10762       -0.621632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42462994     iterations=    16 aa    -0.896560        0.450235        0.639812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20462178     iterations=    11 aa      1.45342        -1.13809        -1.41974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38741817     iterations=    18 aa     0.557122        -2.10640         1.07474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42462994     iterations=     9 aa     -1.11607       -0.986493E-01     1.64010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42462994     iterations=    15 aa    -0.351573E-01    -2.29506       -0.858303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12843415     iterations=    23 aa     -1.19395        0.412274        0.146022    
guidesymopt> BEST orientation guidesym value     -20.91036780     for aa    -0.8817563589         2.107622991       -0.6216318997     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5545807     RMS=    0.6851287595E-02
guidesymcheck> mean and sd:         0.4650902035        0.3707245833 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525055777        0.3600032023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6575147734        2.6655740882       -3.1483036358
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21315 E=    -120.522329960859     steps=   86 RMS= 0.71996E-02 Markov E=    -120.554580675567     t=     1304.1
guidesymopt> initial guidesym value for identity orientation=    -20.20844390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33316717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49660929     iterations=    12 aa    -0.967250       -0.833079         2.32914    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91071383     iterations=    13 aa     -1.90371        -1.87541         1.33653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44153157     iterations=    11 aa    -0.601390        -1.95078        0.391070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27953694     iterations=    12 aa     0.234699        0.101912       -0.801609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49660929     iterations=    11 aa    -0.855326        -1.12653         2.67604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12352778     iterations=     9 aa     -1.27030         1.40210         1.17773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99500642     iterations=    11 aa     -1.23550       -0.292397       -0.181793    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09755600     iterations=     8 aa     -2.11845        0.407624         1.68702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46117042     iterations=     7 aa     -1.00044        0.174579        -1.72566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06218339     iterations=     7 aa      1.93483        0.827917         1.86235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49660929     iterations=    11 aa      1.03414         1.19656        -2.97384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49660929     iterations=    14 aa     -1.22511        -2.39520        -1.41016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44153157     iterations=     8 aa      1.28084        0.474749E-01    -1.62844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12352778     iterations=    13 aa     0.299874        -1.39485        0.492419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49660929     iterations=    10 aa     0.502833E-01     1.14964        -1.87035    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91071383     iterations=    10 aa     -1.19187         1.89178       -0.427382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27953694     iterations=     7 aa     0.263918        0.431456E-01    -1.29396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45300551     iterations=    10 aa      2.26836       -0.208970        0.770704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59131675     iterations=    12 aa    -0.369336       -0.943029        0.478337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12086676     iterations=    13 aa      1.26718         1.16143        -1.66564    
guidesymopt> BEST orientation guidesym value     -20.91071383     for aa     -1.191866499         1.891783102       -0.4273815780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5223300     RMS=    0.7199624644E-02
guidesymcheck> mean and sd:         0.4547114142        0.3354988902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4521182547        0.3289517831 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21316 E=    -120.541793210088     steps=   53 RMS= 0.67553E-02 Markov E=    -120.522329960859     t=     1304.2
guidesymopt> initial guidesym value for identity orientation=    -20.13825956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94433064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03693574     iterations=    11 aa      1.27559         1.34710       -0.971829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01612672     iterations=     8 aa      1.75017       -0.749754         1.38674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34507998     iterations=    12 aa     -1.02243       -0.365794E-01     1.17297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91005068     iterations=    13 aa      2.02092        0.433643        -1.32650    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94433064     iterations=     6 aa     0.785589       -0.504234        0.704173E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01956712     iterations=     8 aa    -0.499508       -0.872507        -1.13302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01330608     iterations=    13 aa      1.51880       -0.516375         1.79237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28203091     iterations=    13 aa     -3.03468        0.629398       -0.126108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40998742     iterations=    22 aa      1.69416        -1.36298        0.146608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00670938     iterations=     9 aa     -1.04450        0.736430       -0.348942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13000457     iterations=     8 aa     0.951076         2.90692       -0.768588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18838828     iterations=     9 aa     0.944083         1.45509         1.09170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05397899     iterations=    11 aa     -1.21864       -0.944940        -2.30369    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94433064     iterations=    12 aa    -0.322252         2.34258       -0.875342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18838828     iterations=     8 aa     0.784819        -2.03901        -2.07736    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94433064     iterations=    10 aa     0.981669       -0.381990E-01     1.05198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08700115     iterations=    11 aa    -0.344074        0.118383       -0.910528E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40998742     iterations=    13 aa     0.279077         1.10931        -1.83795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18838828     iterations=    11 aa     -1.54514        0.747030E-01   -0.515557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40998742     iterations=    14 aa    -0.329824        -2.33862       -0.980096    
guidesymopt> BEST orientation guidesym value     -20.94433064     for aa     -1.207580000         1.890395498       -0.4334730142     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5417932     RMS=    0.6755346690E-02
guidesymcheck> mean and sd:         0.4532744407        0.3670637923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4422042092        0.3485462954 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21317 E=    -120.384596103712     steps=   95 RMS= 0.59402E-02 Markov E=    -120.541793210088     t=     1304.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21318 E=    -120.503112848129     steps=  128 RMS= 0.65187E-02 Markov E=    -120.541793210088     t=     1304.3
guidesymopt> initial guidesym value for identity orientation=    -20.41441596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42123322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89852779     iterations=     6 aa      1.64664         2.27178        -1.42760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55540269     iterations=    15 aa     0.835033        -2.02381       -0.369669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12831491     iterations=    11 aa     0.190904        -2.55228        -1.01512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30816696     iterations=    16 aa     0.710257        0.736923        0.235875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28857114     iterations=    13 aa     0.645189E-01    0.315813        0.926015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30918699     iterations=    17 aa     -1.47143       -0.497025        0.346619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32337971     iterations=    14 aa      2.01409        0.364487         1.27531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07429858     iterations=    13 aa    -0.767882        -1.30396        0.845764    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89852779     iterations=    12 aa     0.199709        -1.01129        -1.38949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79256295     iterations=     9 aa      2.23888        -1.56633        -1.48176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42123322     iterations=     6 aa    -0.135248E-01    0.201786E-01     1.81826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51436320     iterations=     8 aa     0.406744E-01    0.955540        0.978203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42123322     iterations=    12 aa     0.292385E-01   -0.338916E-02    -2.73488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55540269     iterations=     9 aa     0.467578         1.09811        -2.02133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37714927     iterations=    10 aa     -1.90287        0.954991         1.62688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79256295     iterations=    14 aa     0.654384        -1.06749         2.14671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32337971     iterations=    23 aa     -1.35162        0.259967        0.975295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24967220     iterations=    12 aa    -0.603089         1.28997        0.463540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42123322     iterations=    12 aa     0.105547E-01    0.184143E-01   -0.403531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79256295     iterations=     8 aa    -0.858729       -0.541063       -0.664523    
guidesymopt> BEST orientation guidesym value     -20.89852779     for aa      1.646636186         2.271776187        -1.427599434     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5031128     RMS=    0.6518677890E-02
guidesymcheck> mean and sd:         0.4610033734        0.4301542500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.3939270745        2.3939270745       -2.3205045871
guidesymcheck> mean and sd:         0.4325634934        0.3470321004 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21319 E=    -120.012783342695     steps=   82 RMS= 0.70992E-02 Markov E=    -120.503112848129     t=     1304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21320 E=    -120.112012137850     steps=  156 RMS= 0.75905E-02 Markov E=    -120.503112848129     t=     1304.5
guidesymopt> initial guidesym value for identity orientation=    -20.54399552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59555410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15814753     iterations=    19 aa     -1.89029       -0.186047E-01     2.17594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06880849     iterations=     8 aa     0.641482         1.38520        0.139073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24950492     iterations=    13 aa     -1.05201         2.45051       -0.913001    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59555410     iterations=     8 aa     -2.64156        -1.57494        0.364938E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27578037     iterations=     9 aa    -0.529988        0.434154       -0.653403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32514053     iterations=     9 aa     0.711201         2.13293         1.17982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04355347     iterations=    11 aa     -1.65511       -0.505137        -2.29011    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81564969     iterations=    14 aa      2.33406         1.13575         1.39929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21417183     iterations=    10 aa     -1.13748        -1.05364         1.93179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63145757     iterations=     9 aa     0.447537         2.46857        -1.13197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59555410     iterations=    10 aa      1.38388         2.86566       -0.893325E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66739813     iterations=    10 aa     0.636948E-01    -1.04466         1.41917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65467822     iterations=    13 aa    -0.798587E-01   -0.779246         1.41669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07683777     iterations=     5 aa    -0.371722       -0.938575        -1.07535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02282773     iterations=     9 aa      1.03440         1.07049       -0.981712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68634189     iterations=    28 aa    -0.720865E-01    -2.33201        0.620642    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65467822     iterations=    14 aa    -0.783004        0.123153E-01    -1.41447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68634189     iterations=    15 aa    -0.593068        0.946711         2.17749    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81564969     iterations=     9 aa    -0.709261E-01     1.05923        -1.06873    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81564969     iterations=    13 aa    -0.151100         1.03647       -0.927895    
guidesymopt> BEST orientation guidesym value     -20.81564969     for aa      2.334058879         1.135754238         1.399288944     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1120121     RMS=    0.7590457015E-02
guidesymcheck> mean and sd:         0.4632774763        0.3320577849 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4886706184        0.4297047502 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.9020558058        2.8489979016       -3.2897760493
      56        2.4248490202        3.3872430008       -3.6871383653
guidesymcheck> suggest replacing atom       56 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21321 E=     -121.0565827768 steps=  126 RMS= 0.71923E-02                               t=     1304.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21322 E=     -118.5504269738 steps=   73 RMS= 0.72104E-02                               t=     1304.6
guidesymcheck> new minimum improves the energy from     -120.1120121     to     -121.0565828    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21323 E=    -121.061851596984     steps=   83 RMS= 0.58756E-02 Markov E=    -121.056582776839     t=     1304.7
guidesymopt> initial guidesym value for identity orientation=    -20.59259310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62585995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24507803     iterations=     8 aa    -0.948994        0.586003       -0.331110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38719721     iterations=     9 aa    -0.898946        -1.21676       -0.993491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37567014     iterations=     8 aa     -1.63180        0.961080E-02     2.39054    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77937719     iterations=     7 aa      2.39254       -0.400732        -1.15497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51942253     iterations=    18 aa    -0.796010        -1.64971        -2.97221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62585995     iterations=    10 aa    -0.476906E-01    0.882097E-02     1.07025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47025364     iterations=     8 aa      1.08359        -1.47706        -1.82791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11393669     iterations=     7 aa     0.604331       -0.502503        -1.92238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41607476     iterations=    12 aa    -0.529810       -0.124276        0.939719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72405701     iterations=    12 aa     -2.18500       -0.110643       -0.744777    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77937719     iterations=    20 aa    -0.155728         2.26778        0.818124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28911183     iterations=     8 aa    -0.231353       -0.439007       -0.959958E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50993882     iterations=    10 aa      2.78810        0.500162        0.401308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38290557     iterations=     9 aa      1.76235        -1.68015        0.309531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51135275     iterations=    13 aa    -0.542512        -2.03266         1.81856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38719721     iterations=     8 aa     0.468135         1.65609       -0.370071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37567014     iterations=    13 aa      1.40763        -1.48122        0.797535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65969512     iterations=    14 aa    -0.626639        0.907422         2.25044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37567014     iterations=    31 aa     -2.10479        -1.04368        -1.50689    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92843893     iterations=    10 aa     -1.68293        -2.38372         1.30113    
guidesymopt> BEST orientation guidesym value     -20.92843893     for aa     -1.682930681        -2.383723230         1.301134035     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0618516     RMS=    0.5875584634E-02
guidesymcheck> mean and sd:         0.4734648678        0.4421632228 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.8589934229        1.8589934229       -3.6509752582
      52        2.6018649102        2.6018649102       -2.6433661620
guidesymcheck> suggest replacing atom       52 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21324 E=     -120.7066862635 steps=   51 RMS= 0.79828E-02                               t=     1304.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21325 E=     -120.5797506632 steps=  114 RMS= 0.72496E-02                               t=     1304.8
guidesymcheck> mean and sd:         0.4605382784        0.3496614605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21326 E=    -120.801305992330     steps=   90 RMS= 0.66020E-02 Markov E=    -121.061851596984     t=     1304.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21327 E=    -121.101250092830     steps=   84 RMS= 0.68353E-02 Markov E=    -121.061851596984     t=     1304.9
guidesymopt> initial guidesym value for identity orientation=    -20.67015759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68325540    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85579656     iterations=    11 aa      2.18165        0.515549       -0.712303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78921002     iterations=    10 aa     0.860983         1.21497        -2.35314    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85579656     iterations=     7 aa     -1.81256         1.96291         1.43422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40562441     iterations=    17 aa    -0.262325        0.284157       -0.422092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40772596     iterations=    11 aa    -0.662030        0.227928       -0.226622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68450806     iterations=    10 aa     -1.59134        0.653491       -0.613743    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90609078     iterations=    14 aa     0.868405        0.493883       -0.432697    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90609078     iterations=    12 aa     0.471575        0.890195        0.605168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70054372     iterations=    19 aa    -0.657966       -0.493038       -0.202088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78921002     iterations=    15 aa      2.22755        0.842953         1.36761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31426498     iterations=    12 aa     -2.91782         1.03657        0.787413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68450806     iterations=    13 aa     -1.49108       -0.906380        0.782521    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07302480     iterations=    13 aa     0.698357       -0.471861        0.165495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40436834     iterations=    12 aa    -0.462347        -1.54985       -0.589193E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78921002     iterations=    12 aa    -0.567566        0.960765       -0.376628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68325540     iterations=    16 aa     -2.05066        -2.38497       -0.322998E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70054372     iterations=    15 aa    -0.497833       -0.657348        0.325161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40562441     iterations=     7 aa     0.278150        0.492210        -2.89597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63330992     iterations=     7 aa    -0.438063E-01    0.718649         1.30145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40436834     iterations=     9 aa     -1.30243        -1.09725       -0.943400    
guidesymopt> BEST orientation guidesym value     -21.07302480     for aa     0.6983569279       -0.4718608748        0.1654953207     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1012501     RMS=    0.6835253061E-02
guidesymcheck> mean and sd:         0.4362176885        0.3306688909 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4552931694        1.4552931694       -3.3114817359
      59        1.6981619628        1.6981619628       -3.0466383230
guidesymcheck> suggest replacing atom       59 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21328 E=     -120.2292668510 steps=   65 RMS= 0.67861E-02                               t=     1305.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21329 E=     -119.6124809314 steps=   50 RMS= 0.75784E-02                               t=     1305.0
guidesymcheck> mean and sd:         0.4325905412        0.3475402690 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.6677906596        1.7416735821       -3.1557120473
      59        1.7493189873        3.4474809501       -3.3071388303
guidesymcheck> suggest replacing atom       59 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21330 E=     -120.2278260116 steps=   55 RMS= 0.78983E-02                               t=     1305.1
guidesymcheck> suggest replacing atom       52 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21331 E=     -120.5528960172 steps=   45 RMS= 0.78267E-02                               t=     1305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21332 E=    -120.676391359057     steps=   95 RMS= 0.62588E-02 Markov E=    -121.101250092830     t=     1305.1
guidesymopt> initial guidesym value for identity orientation=    -20.45457167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49426953    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49426953     iterations=    15 aa    -0.115245E-01    0.294689E-01    -1.02281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34743385     iterations=    10 aa     -1.52217       -0.447267         1.83364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45329812     iterations=    12 aa    -0.338041        -1.06881        0.245089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25326516     iterations=    13 aa      1.17934        -1.67654        -1.47266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34743385     iterations=    13 aa      1.95579       -0.124665         1.04831    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55656906     iterations=     8 aa     0.441019        -2.07440       -0.607029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42520164     iterations=    13 aa      1.17826        0.668368         1.42456    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85440906     iterations=    20 aa     0.625980       -0.536093        0.500703E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45329812     iterations=    10 aa      2.41835       -0.502816        -1.50107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00964189     iterations=    11 aa      1.57790       -0.115083         1.69676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55656906     iterations=    12 aa      2.24775        0.428959E-01     1.03834    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85440906     iterations=    11 aa     -1.20529         2.00129       -0.295846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03816022     iterations=    19 aa     0.241563         2.02897       -0.787416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09675476     iterations=    16 aa      1.59396       -0.571150         1.83568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14387988     iterations=    12 aa     0.802557       -0.392749        -2.85311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49426953     iterations=    11 aa    -0.336994E-01   -0.480216E-02     1.65609    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85440906     iterations=    19 aa    -0.580574       -0.972218        -2.54111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29470675     iterations=    10 aa    -0.674287        -1.03278        0.598444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42520164     iterations=     9 aa     -1.29523         1.51265       -0.730274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42520164     iterations=     9 aa    -0.868567        -2.38554         1.77556    
guidesymopt> BEST orientation guidesym value     -20.85440906     for aa    -0.5805737102       -0.9722184948        -2.541107746     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6763914     RMS=    0.6258810269E-02
guidesymcheck> mean and sd:         0.4673394888        0.3609578313 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5857579902        1.5857579902       -3.3352869551
guidesymcheck> mean and sd:         0.4340281906        0.3102016262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21333 E=    -119.525690471367     steps=  181 RMS= 0.67030E-02 Markov E=    -120.676391359057     t=     1305.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21334 E=    -120.854329088317     steps=   70 RMS= 0.68809E-02 Markov E=    -120.676391359057     t=     1305.3
guidesymopt> initial guidesym value for identity orientation=    -20.50879002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59549073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20949884     iterations=     8 aa      1.61928        0.530668        -2.48281    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59549073     iterations=    11 aa     0.370734E-01     3.17075        0.489326E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11505856     iterations=    22 aa      1.19534        0.535214       -0.459076E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59894721     iterations=     7 aa    -0.827448         1.02800         2.49624    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93816544     iterations=    10 aa     -1.56608         1.68214       -0.544143E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10804913     iterations=    14 aa      1.65062         1.34412        0.580233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59894721     iterations=    11 aa     -1.45326        -1.62809       -0.171272E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12242034     iterations=    10 aa    -0.118841        -2.64117        0.333256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49359808     iterations=    12 aa    -0.885921         2.00229         1.05434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59549073     iterations=    16 aa    -0.503691E-01   -0.218586E-01     2.37627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49460472     iterations=    18 aa     -1.93561       -0.635793        0.778541    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93816544     iterations=     7 aa     0.543366E-02     2.44121       -0.789698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69617773     iterations=    23 aa    -0.611661       -0.764984        0.129401    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93816544     iterations=    10 aa     0.603299       -0.590080       -0.112244E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66917841     iterations=     7 aa    -0.128518         1.20317        -1.32705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59894721     iterations=    19 aa     0.780047        0.571357       -0.414684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16024042     iterations=    19 aa      1.32887       -0.174945         1.39013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20949884     iterations=     9 aa      1.14341        -1.61028        0.500836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49460472     iterations=    18 aa     -1.28750        -1.98389         1.53109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09171342     iterations=    17 aa      1.78541        0.607373        0.156435E-01
guidesymopt> BEST orientation guidesym value     -20.93816544     for aa     -1.566076278         1.682144197       -0.5441430108E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8543291     RMS=    0.6880855919E-02
guidesymcheck> mean and sd:         0.4277949188        0.3306960792 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.4229313882        1.4229313882       -3.6970035150
      35        1.5602070258        1.5602070258       -3.1138449275
guidesymcheck> suggest replacing atom       35 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21335 E=     -119.3150055232 steps=   70 RMS= 0.71813E-02                               t=     1305.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21336 E=     -120.8553909140 steps=   46 RMS= 0.74954E-02                               t=     1305.4
guidesymcheck> mean and sd:         0.4387541374        0.3472666132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6371232634        3.0600546516       -3.6991429646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21337 E=    -119.795046438068     steps=   84 RMS= 0.66676E-02 Markov E=    -120.854329088317     t=     1305.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21338 E=    -120.612414136172     steps=  103 RMS= 0.77370E-02 Markov E=    -120.854329088317     t=     1305.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21339 E=    -120.854102631570     steps=   50 RMS= 0.74140E-02 Markov E=    -120.854329088317     t=     1305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21340 E=    -120.010605412081     steps=  172 RMS= 0.68118E-02 Markov E=    -120.854102631570     t=     1305.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21341 E=    -121.209972599025     steps=  191 RMS= 0.75039E-02 Markov E=    -120.854102631570     t=     1305.8
guidesymopt> initial guidesym value for identity orientation=    -20.34409224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40566121    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88693863     iterations=    26 aa    -0.125073         2.43053       -0.805437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33081552     iterations=    17 aa      2.53329        -1.28510        0.113398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27789837     iterations=     5 aa      1.20322        0.320507        -1.78535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24158343     iterations=    14 aa     -1.12003       -0.283605       -0.272359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67482468     iterations=    14 aa    -0.311295       -0.873690         1.12226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76093262     iterations=    12 aa     0.890495        0.435982       -0.589044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76093262     iterations=    11 aa     0.607490        0.766525        0.229118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40566121     iterations=     7 aa    -0.513415E-01    0.275818E-01     2.51966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45389297     iterations=     8 aa    -0.320919        -1.43372       -0.219913    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89642985     iterations=    15 aa      2.16097         1.13330         1.37269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53429012     iterations=    14 aa      1.69265         1.39989       -0.178193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30430866     iterations=    10 aa    -0.372020         2.20455         1.28475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35346301     iterations=    12 aa     0.420470         1.17833        -1.01882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58674425     iterations=    13 aa      1.06294        0.339690         1.03223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24158343     iterations=     8 aa     -1.18681        0.355123        -1.21855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76093262     iterations=    21 aa     -2.21017       -0.404917       -0.668105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67482468     iterations=    12 aa     0.310799E-01     2.46219        0.924834    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89642985     iterations=     6 aa    -0.930142        -2.24356        -1.35753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07991821     iterations=     8 aa    -0.370814       -0.256853        -1.00258    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45389297     iterations=     8 aa     0.556836E-01    -1.46750        0.200298    
guidesymopt> BEST orientation guidesym value     -20.89642985     for aa      2.160973294         1.133304422         1.372685961     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2099726     RMS=    0.7503857356E-02
guidesymcheck> mean and sd:         0.4343447587        0.2972198642 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4533945670        0.3188521608 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21342 E=    -120.402659850281     steps=  158 RMS= 0.73387E-02 Markov E=    -121.209972599025     t=     1305.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21343 E=    -119.705541357488     steps=  127 RMS= 0.65489E-02 Markov E=    -121.209972599025     t=     1305.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21344 E=    -121.223474518925     steps=  111 RMS= 0.72189E-02 Markov E=    -121.209972599025     t=     1306.0
guidesymopt> initial guidesym value for identity orientation=    -20.45768006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59750679    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97914648     iterations=    13 aa     -1.77762        -1.21148       -0.178027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39016862     iterations=    15 aa     0.388179        -2.85012       -0.440637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76285583     iterations=    10 aa    -0.778111       -0.568205       -0.424906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76958436     iterations=    15 aa    -0.280734       -0.864686         1.02327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22470667     iterations=     8 aa      1.22585       -0.641961         1.39823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94179664     iterations=    17 aa    -0.738519        0.761502       -0.359192E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89523256     iterations=    12 aa     0.469595       -0.683206       -0.448809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37487803     iterations=     8 aa      1.76289        0.251533        0.856113E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76285583     iterations=    11 aa     0.390899         2.21699        0.594438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37487803     iterations=    15 aa     0.429008         2.16223         1.71694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71717415     iterations=     8 aa     -1.71074        -1.23522         1.11596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42267991     iterations=    10 aa     -1.48173       -0.835916        -1.49362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39016862     iterations=    12 aa    -0.578264E-01    0.436740        -1.81374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39016862     iterations=     7 aa    -0.336779       -0.432844         2.81069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89523256     iterations=     8 aa     0.907735        0.561124E-01     1.48659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94179664     iterations=    12 aa     -1.14211        0.103942         1.27168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31850002     iterations=    10 aa    -0.717823        0.412815       -0.180250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51014879     iterations=    14 aa    -0.971261        -1.82427       -0.937829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59750679     iterations=    20 aa     0.166598       -0.627962E-01    -2.27060    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94179664     iterations=    13 aa      1.26233        -1.65840       -0.148078    
guidesymopt> BEST orientation guidesym value     -20.97914648     for aa     -1.777617072        -1.211484211       -0.1780271879     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2234745     RMS=    0.7218856396E-02
guidesymcheck> mean and sd:         0.4572625960        0.3452162814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6259917921        1.6259917921       -3.7335488131
guidesymcheck> mean and sd:         0.4252273750        0.2858189781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3147701613        1.6133272536       -3.8471701853
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21345 E=    -120.624202639850     steps=   84 RMS= 0.78939E-02 Markov E=    -121.223474518925     t=     1306.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21346 E=    -119.283455524260     steps=  153 RMS= 0.79101E-02 Markov E=    -121.223474518925     t=     1306.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21347 E=    -119.030656747054     steps=  140 RMS= 0.77135E-02 Markov E=    -121.223474518925     t=     1306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21348 E=    -119.150859047944     steps=  145 RMS= 0.72906E-02 Markov E=    -121.223474518925     t=     1306.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21349 E=    -120.450898996607     steps=   92 RMS= 0.69394E-02 Markov E=    -121.223474518925     t=     1306.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21350 E=    -121.222695172900     steps=   75 RMS= 0.68054E-02 Markov E=    -121.223474518925     t=     1306.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21351 E=    -120.578092175870     steps=   97 RMS= 0.70816E-02 Markov E=    -121.222695172900     t=     1306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21352 E=    -119.192720203804     steps=   90 RMS= 0.53973E-02 Markov E=    -121.222695172900     t=     1306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21353 E=    -120.240639313855     steps=  109 RMS= 0.72384E-02 Markov E=    -121.222695172900     t=     1306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21354 E=    -121.222490294380     steps=   59 RMS= 0.66347E-02 Markov E=    -121.222695172900     t=     1306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21355 E=    -120.664999103621     steps=   90 RMS= 0.63632E-02 Markov E=    -121.222490294380     t=     1306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21356 E=    -119.977020357103     steps=   88 RMS= 0.77727E-02 Markov E=    -121.222490294380     t=     1306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21357 E=    -120.507374635423     steps=   69 RMS= 0.78672E-02 Markov E=    -121.222490294380     t=     1306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21358 E=    -121.222973824744     steps=   62 RMS= 0.74193E-02 Markov E=    -121.222490294380     t=     1306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21359 E=    -121.223154960376     steps=   58 RMS= 0.61504E-02 Markov E=    -121.222973824744     t=     1306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21360 E=    -120.207508978260     steps=   80 RMS= 0.78895E-02 Markov E=    -121.223154960376     t=     1306.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21361 E=    -119.195242017195     steps=  137 RMS= 0.71113E-02 Markov E=    -121.223154960376     t=     1307.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21362 E=    -120.548066615852     steps=   65 RMS= 0.64942E-02 Markov E=    -121.223154960376     t=     1307.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21363 E=    -120.134742732041     steps=   85 RMS= 0.64090E-02 Markov E=    -121.223154960376     t=     1307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21364 E=    -121.222848612088     steps=   53 RMS= 0.65434E-02 Markov E=    -121.223154960376     t=     1307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21365 E=    -118.960861581975     steps=  102 RMS= 0.73316E-02 Markov E=    -121.222848612088     t=     1307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21366 E=    -121.210885192426     steps=   58 RMS= 0.60880E-02 Markov E=    -121.222848612088     t=     1307.2
guidesymopt> initial guidesym value for identity orientation=    -20.56585347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61135348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93832073     iterations=    11 aa    -0.634811        0.863585       -0.464963E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58531345     iterations=    16 aa     -1.57156        -1.50765         1.35334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74584400     iterations=    16 aa     0.584249       -0.560514       -0.126952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74584400     iterations=    17 aa     0.599566       -0.543524       -0.735574E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57542421     iterations=    24 aa     0.201410        0.733548E-02    -1.59504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39143901     iterations=    12 aa     0.610781        -2.60045       -0.845494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58531345     iterations=    10 aa      1.25950        0.249774        0.846271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58223080     iterations=     9 aa     -1.29306       -0.100276        -2.10201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74584400     iterations=    12 aa    -0.159740       -0.952991        -1.94568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72348638     iterations=    14 aa    -0.441254E-01   -0.980542         1.51684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37417947     iterations=     8 aa     -1.37961         1.28933         1.37478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08656630     iterations=     7 aa     -2.30758         1.18688        0.817765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72348638     iterations=     7 aa    -0.281242       -0.881910         1.03098    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99669359     iterations=    11 aa    -0.550080        -2.15305        0.616587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93832073     iterations=    12 aa     0.363962         1.18303        -1.70532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74584400     iterations=    13 aa      2.94501         1.36053        -1.25632    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99669359     iterations=    12 aa     0.569964        0.811571        0.330283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61135348     iterations=     8 aa     0.159813E-01    0.446892E-01    0.384128    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99669359     iterations=     7 aa     -1.17331        -1.82047        0.253937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93832073     iterations=    13 aa     -1.29573       -0.729606         2.47732    
guidesymopt> BEST orientation guidesym value     -20.99669359     for aa     -1.173309680        -1.820467252        0.2539373715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2108852     RMS=    0.6088030551E-02
guidesymcheck> mean and sd:         0.4354823333        0.3146812776 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7508291840        1.7508291840       -3.6662116898
guidesymcheck> mean and sd:         0.4016284322        0.2483441849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.2234570539        2.9742862379       -3.6662116898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21367 E=    -120.498465814881     steps=   70 RMS= 0.67081E-02 Markov E=    -121.210885192426     t=     1307.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21368 E=    -120.335476104823     steps=  132 RMS= 0.78235E-02 Markov E=    -121.210885192426     t=     1307.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21369 E=    -120.768816752984     steps=   72 RMS= 0.44111E-02 Markov E=    -121.210885192426     t=     1307.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21370 E=    -120.612812777359     steps=  145 RMS= 0.78938E-02 Markov E=    -121.210885192426     t=     1307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21371 E=    -119.920923926357     steps=  102 RMS= 0.76501E-02 Markov E=    -121.210885192426     t=     1307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21372 E=    -120.220981364413     steps=   60 RMS= 0.68163E-02 Markov E=    -121.210885192426     t=     1307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21373 E=    -120.083807891247     steps=   96 RMS= 0.71258E-02 Markov E=    -121.210885192426     t=     1307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21374 E=    -121.035509146551     steps=   56 RMS= 0.76417E-02 Markov E=    -121.210885192426     t=     1307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21375 E=    -119.914111402720     steps=   88 RMS= 0.77629E-02 Markov E=    -121.210885192426     t=     1307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21376 E=    -121.210470662842     steps=   86 RMS= 0.71382E-02 Markov E=    -121.210885192426     t=     1307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21377 E=    -119.522425682642     steps=   89 RMS= 0.75282E-02 Markov E=    -121.210470662842     t=     1307.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21378 E=    -120.712362222528     steps=   73 RMS= 0.71850E-02 Markov E=    -121.210470662842     t=     1307.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21379 E=    -121.211242807163     steps=  120 RMS= 0.77398E-02 Markov E=    -121.210470662842     t=     1307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21380 E=    -121.210436826987     steps=   67 RMS= 0.70690E-02 Markov E=    -121.211242807163     t=     1307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21381 E=    -120.938031861945     steps=   88 RMS= 0.70231E-02 Markov E=    -121.210436826987     t=     1308.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21382 E=    -119.906142395702     steps=  151 RMS= 0.76403E-02 Markov E=    -121.210436826987     t=     1308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21383 E=    -120.950961181117     steps=   62 RMS= 0.37469E-02 Markov E=    -121.210436826987     t=     1308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21384 E=    -121.036405805770     steps=   59 RMS= 0.60523E-02 Markov E=    -121.210436826987     t=     1308.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21385 E=    -121.083559773727     steps=   89 RMS= 0.67746E-02 Markov E=    -121.210436826987     t=     1308.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21386 E=    -120.518909520080     steps=   63 RMS= 0.79427E-02 Markov E=    -121.210436826987     t=     1308.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21387 E=    -120.942822893371     steps=   77 RMS= 0.77206E-02 Markov E=    -121.210436826987     t=     1308.3
guidesymopt> initial guidesym value for identity orientation=    -20.35803192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47347266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77528801     iterations=    11 aa     0.820785        0.494088       -0.490440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21499021     iterations=     7 aa     -1.33067        0.257161       -0.454070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50318985     iterations=    15 aa     0.127287         1.62456        0.935460E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77528801     iterations=    12 aa     0.258147        0.950836        0.918380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28309123     iterations=    11 aa    -0.167193        -1.04847        0.148615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42069638     iterations=    12 aa     0.508599         1.21444        -1.11582    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78389418     iterations=     8 aa     0.410129        -1.17293         2.13921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24712405     iterations=    11 aa      1.78985         1.61430        0.586851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42069638     iterations=     9 aa     0.631402E-01     1.25167       -0.522027    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79192241     iterations=    12 aa    -0.607903        0.890581       -0.372770    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79192241     iterations=    13 aa      2.23321        0.772542         1.24875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77528801     iterations=    14 aa     -1.55458        -1.54852       -0.269903E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47347266     iterations=    12 aa     0.165924        0.581351E-02    -1.80180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77528801     iterations=    11 aa     -1.37432        -1.71253        0.979175E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14083457     iterations=    12 aa    -0.377777       -0.314903         2.48098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25824644     iterations=    10 aa     0.381824E-02    -2.77979       -0.938287    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82410006     iterations=    10 aa    -0.484864         2.37927       -0.658247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21499021     iterations=    12 aa     0.504276         2.14468         1.66468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77528801     iterations=     9 aa    -0.841664E-01    -2.31364        0.788891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20645093     iterations=     8 aa      2.53437       -0.449904         1.73115    
guidesymopt> BEST orientation guidesym value     -20.82410006     for aa    -0.4848636660         2.379267640       -0.6582465275     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9428229     RMS=    0.7720574492E-02
guidesymcheck> mean and sd:         0.4574913938        0.3050017121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4618784337        0.3141182781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21388 E=    -119.678609465889     steps=  160 RMS= 0.61369E-02 Markov E=    -120.942822893371     t=     1308.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21389 E=    -119.178165736155     steps=  110 RMS= 0.67286E-02 Markov E=    -120.942822893371     t=     1308.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21390 E=    -120.844084033616     steps=   81 RMS= 0.57189E-02 Markov E=    -120.942822893371     t=     1308.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21391 E=    -120.615669627784     steps=   87 RMS= 0.62777E-02 Markov E=    -120.942822893371     t=     1308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21392 E=    -120.798475626923     steps=  108 RMS= 0.70665E-02 Markov E=    -120.942822893371     t=     1308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21393 E=    -120.203793386956     steps=   89 RMS= 0.77635E-02 Markov E=    -120.942822893371     t=     1308.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21394 E=    -119.576527235622     steps=  120 RMS= 0.73290E-02 Markov E=    -120.942822893371     t=     1308.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21395 E=    -120.375191115268     steps=   68 RMS= 0.62930E-02 Markov E=    -120.942822893371     t=     1308.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21396 E=    -120.095580302135     steps=   94 RMS= 0.78216E-02 Markov E=    -120.942822893371     t=     1308.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21397 E=    -120.848326329888     steps=  130 RMS= 0.78910E-02 Markov E=    -120.942822893371     t=     1308.9
guidesymopt> initial guidesym value for identity orientation=    -20.24055723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35027525    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47016470     iterations=    13 aa      1.47915       -0.488292       -0.381310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65724354     iterations=    12 aa      1.66094        -1.29457        0.283086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54008561     iterations=     9 aa     0.819069        0.352396       -0.849050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41774859     iterations=    12 aa      1.04080       -0.709908       -0.680419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29759469     iterations=    16 aa    -0.713944         1.03125        0.263562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41774859     iterations=     6 aa    -0.463761E-01    -1.66294        -2.31442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12852137     iterations=    10 aa     0.178396        0.550956        -2.82482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13651474     iterations=     7 aa    -0.417757         1.78509        -2.24046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43504026     iterations=    14 aa     0.689822E-01    -1.13318        -2.09489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35027525     iterations=    16 aa     -2.88227       -0.900454       -0.544096E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26653225     iterations=     8 aa      1.02243       -0.732105        0.743697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26341842     iterations=     8 aa     0.847550        -2.63509        -1.65719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26653225     iterations=     8 aa     0.148806E-01    -1.27207       -0.885015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41774859     iterations=    12 aa     -1.68572        -1.20967         1.08207    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54008561     iterations=    11 aa      1.01450       -0.742024        -2.72153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34690981     iterations=    10 aa     -1.11738        -1.60976       -0.267036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35027525     iterations=     9 aa     0.113847        0.563816E-01   -0.261711    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87088460     iterations=    10 aa      2.15449         2.05302        -1.26634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66562176     iterations=    15 aa     0.335653        -2.34873         1.11234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72598920     iterations=     9 aa     0.235765        -1.15824         1.91147    
guidesymopt> BEST orientation guidesym value     -20.87088460     for aa      2.154489265         2.053018183        -1.266338602     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8483263     RMS=    0.7890999728E-02
guidesymcheck> mean and sd:         0.4500657044        0.3053817992 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482964311        0.3021855726 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21398 E=    -120.522377299638     steps=   98 RMS= 0.68820E-02 Markov E=    -120.848326329888     t=     1309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21399 E=    -119.549774753550     steps=   70 RMS= 0.72200E-02 Markov E=    -120.848326329888     t=     1309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21400 E=    -120.908342981330     steps=   70 RMS= 0.43269E-02 Markov E=    -120.848326329888     t=     1309.1
guidesymopt> initial guidesym value for identity orientation=    -20.44461445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49192649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60064072     iterations=     9 aa    -0.476520         2.09706        -1.32301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49192649     iterations=    12 aa      2.78570        -1.49617        0.870246E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60486092     iterations=     9 aa     -1.48587        -1.64961         1.36757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45984611     iterations=    12 aa     0.615931         1.68318         2.08951    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60486092     iterations=     8 aa     -1.90880        0.283605        0.140445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44193411     iterations=    14 aa     0.349665        -2.17236        0.656564    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82817436     iterations=    15 aa     -1.24698         1.07427         2.95295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61307020     iterations=     6 aa     -1.60974       -0.679718        -1.57618    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83130511     iterations=    11 aa      2.15375       -0.329068        0.799275    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91884035     iterations=    11 aa     0.731014       -0.357472        0.462802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82817436     iterations=    12 aa     0.319475        -2.34000         1.08556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33303445     iterations=    11 aa    -0.681092       -0.247355E-01    0.667297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82817436     iterations=    10 aa    -0.513808         1.19502         2.23839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83130511     iterations=    11 aa      1.51175        -1.42119        0.816321E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27158495     iterations=    17 aa    -0.743770        -2.87544       -0.474701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84610991     iterations=     8 aa    -0.831514       -0.525398       -0.282597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26882135     iterations=     9 aa     0.810269         2.48167         1.00338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19456062     iterations=    12 aa      1.36415        0.605973       -0.801519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37193585     iterations=     8 aa    -0.719462       -0.825449       -0.855298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41457438     iterations=     7 aa    -0.644980         2.21040        -2.00780    
guidesymopt> BEST orientation guidesym value     -20.91884035     for aa     0.7310138108       -0.3574722919        0.4628019954     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9083430     RMS=    0.4326860230E-02
guidesymcheck> mean and sd:         0.4594605507        0.3115484570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518021598        0.3027288118 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.3600395645        1.6041779152       -3.7615260868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21401 E=    -119.920051372676     steps=   99 RMS= 0.66797E-02 Markov E=    -120.908342981330     t=     1309.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21402 E=    -120.951445783060     steps=   57 RMS= 0.56757E-02 Markov E=    -120.908342981330     t=     1309.2
guidesymopt> initial guidesym value for identity orientation=    -20.40864976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47871394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95005105     iterations=    21 aa    -0.819219       -0.947437        -2.89939    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19742706     iterations=     9 aa    -0.228963        0.263580       -0.416337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60702939     iterations=     9 aa     -1.18752        -2.02973         1.59028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35387621     iterations=    10 aa    -0.300682        -1.27340        -2.61065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59448282     iterations=    20 aa      1.43625        0.777802        0.922246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83893905     iterations=     9 aa     0.481641        0.896352        0.608384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41745625     iterations=    10 aa    -0.189431        -1.88650       -0.452327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26006042     iterations=     8 aa      2.29575         1.06307        -1.75012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29469135     iterations=    12 aa     0.255164        0.256933         2.72303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83893905     iterations=    13 aa     0.683680        0.731186        0.135509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59448282     iterations=    17 aa     0.178282        -2.03383        -2.03660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83893905     iterations=    12 aa     0.682928        0.731922        0.137434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37397027     iterations=    12 aa    -0.869739        0.920987         2.03407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72678797     iterations=     9 aa     -1.26666       -0.590960         2.29258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47871394     iterations=    13 aa      3.17134        0.511642        0.558296E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55464866     iterations=    14 aa     -1.26109         1.33423         1.38222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59448282     iterations=    16 aa      1.28929       -0.990169       -0.876905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32486925     iterations=    12 aa     -1.87224         1.53676         1.20537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72678797     iterations=    16 aa    -0.231093E-01     1.14299        -1.22491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83893905     iterations=     9 aa     0.308730        0.997643        0.959184    
guidesymopt> BEST orientation guidesym value     -20.95005105     for aa    -0.8192194724       -0.9474370327        -2.899388177     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9514458     RMS=    0.5675698848E-02
guidesymcheck> mean and sd:         0.4548649934        0.3296059565 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4462141571        0.3051728151 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21403 E=    -120.951690853945     steps=   76 RMS= 0.75129E-02 Markov E=    -120.951445783060     t=     1309.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21404 E=    -119.459452305287     steps=   79 RMS= 0.75597E-02 Markov E=    -120.951690853945     t=     1309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21405 E=    -120.018552415002     steps=  153 RMS= 0.79490E-02 Markov E=    -120.951690853945     t=     1309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21406 E=    -119.424751480030     steps=  151 RMS= 0.79262E-02 Markov E=    -120.951690853945     t=     1309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21407 E=    -119.694268977184     steps=   72 RMS= 0.78983E-02 Markov E=    -120.951690853945     t=     1309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21408 E=    -121.031315420184     steps=   75 RMS= 0.63873E-02 Markov E=    -120.951690853945     t=     1309.6
guidesymopt> initial guidesym value for identity orientation=    -20.26933194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74101035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73834897     iterations=     8 aa      1.73774        -1.11925        0.270253    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55070262     iterations=     9 aa     -2.23393        0.302552        0.264327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29322583     iterations=    13 aa     -2.41139        -1.40354        0.403143    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73834897     iterations=    16 aa     -1.21720       -0.867271         2.44561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36685550     iterations=     9 aa    -0.459762       -0.515753E-01    -1.81319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36645512     iterations=     9 aa      1.76824        0.949637       -0.634585    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75629433     iterations=    12 aa    -0.691327         1.25964         2.48920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74101035     iterations=    16 aa      1.17078        -1.73718       -0.954842E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84618901     iterations=     9 aa     -1.10374        0.623096        -2.35360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38743452     iterations=    14 aa    -0.526798       -0.708276         1.50315    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84618901     iterations=    13 aa    -0.423408       -0.878392        0.606831    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84618901     iterations=     8 aa     0.784449        -1.07449         2.52615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49238614     iterations=    10 aa      1.21822        0.297792        0.840985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43929068     iterations=     9 aa    -0.106559        -1.25658        -1.36619    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90696472     iterations=    10 aa     -2.20494        -1.61353         1.15187    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90696472     iterations=    11 aa     0.702886         2.51165        -1.01917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29322583     iterations=     8 aa     0.373448        0.326555         1.79327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36685550     iterations=     8 aa    -0.181446       -0.357633        0.136267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44179248     iterations=    19 aa      1.45266         2.90712       -0.656574E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75629433     iterations=    15 aa     0.828913        -1.47800        -2.93968    
guidesymopt> BEST orientation guidesym value     -20.90696472     for aa     -2.204944725        -1.613527546         1.151865259     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0313154     RMS=    0.6387334665E-02
guidesymcheck> mean and sd:         0.4810426350        0.3826569455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4484902426        0.3218690953 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21409 E=    -119.486390617647     steps=  106 RMS= 0.76672E-02 Markov E=    -121.031315420184     t=     1309.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21410 E=    -119.944359604272     steps=   99 RMS= 0.60573E-02 Markov E=    -121.031315420184     t=     1309.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21411 E=    -119.691576546111     steps=  127 RMS= 0.65955E-02 Markov E=    -121.031315420184     t=     1309.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21412 E=    -118.796931239746     steps=  110 RMS= 0.40862E-02 Markov E=    -121.031315420184     t=     1309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21413 E=    -120.226640645474     steps=   86 RMS= 0.60705E-02 Markov E=    -121.031315420184     t=     1310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21414 E=    -120.691139969322     steps=  105 RMS= 0.52995E-02 Markov E=    -121.031315420184     t=     1310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21415 E=    -120.318026380412     steps=  157 RMS= 0.79611E-02 Markov E=    -121.031315420184     t=     1310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21416 E=    -120.205455916645     steps=   66 RMS= 0.65064E-02 Markov E=    -121.031315420184     t=     1310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21417 E=    -120.081279392248     steps=  111 RMS= 0.69268E-02 Markov E=    -121.031315420184     t=     1310.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21418 E=    -120.143549307313     steps=  103 RMS= 0.62364E-02 Markov E=    -121.031315420184     t=     1310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21419 E=    -120.020772407317     steps=   76 RMS= 0.71205E-02 Markov E=    -121.031315420184     t=     1310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21420 E=    -120.275019546309     steps=   85 RMS= 0.55790E-02 Markov E=    -121.031315420184     t=     1310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21421 E=    -120.170739359849     steps=   67 RMS= 0.55582E-02 Markov E=    -121.031315420184     t=     1310.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21422 E=    -120.186970809324     steps=   88 RMS= 0.63934E-02 Markov E=    -121.031315420184     t=     1310.4
guidesymopt> initial guidesym value for identity orientation=    -20.24645715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94927070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75708850     iterations=    10 aa      2.36095       -0.634555        -1.08654    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94927070     iterations=    10 aa      2.23704        0.558731E-01    0.933349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53494540     iterations=    21 aa      1.18238        0.303177        -1.25057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94927070     iterations=    15 aa     0.702971E-01    -2.22389       -0.897139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35894162     iterations=    12 aa     -1.71893        -2.46873       -0.336046E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86963951     iterations=     8 aa     0.216658       -0.823031        -1.11267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35894162     iterations=    11 aa      2.63333         1.91916        0.105399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22370470     iterations=     7 aa     0.276943E-01   -0.440749         1.86813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40093144     iterations=    25 aa     -1.59176         1.15495       -0.733303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86963951     iterations=    14 aa     0.628268       -0.503296        0.906951E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94927070     iterations=    11 aa     -1.16974       -0.866647         2.46950    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35894162     iterations=    10 aa    -0.183930         3.25327       -0.105406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31108396     iterations=     8 aa     -1.72237        0.287465       -0.705985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58549242     iterations=     8 aa    -0.284004       -0.377781         2.64021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43117784     iterations=    11 aa      1.72165       -0.866399         1.54772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75708850     iterations=    10 aa     0.598603         2.17174        0.578968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99332562     iterations=     9 aa     0.260583       -0.345907        0.802152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75708850     iterations=     7 aa    -0.979242       -0.207335        -1.05000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45769037     iterations=    16 aa     0.965422         1.23494         2.04680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53494540     iterations=    15 aa     0.225082         1.13875        0.741992    
guidesymopt> BEST orientation guidesym value     -20.94927070     for aa     -1.169737280       -0.8666466860         2.469499885     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1869708     RMS=    0.6393375131E-02
guidesymcheck> mean and sd:         0.4356075644        0.2902488418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4276904786        0.2739798603 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.2855242939        2.0836542770       -3.7231424193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21423 E=    -120.468807977420     steps=   66 RMS= 0.61781E-02 Markov E=    -120.186970809324     t=     1310.5
guidesymopt> initial guidesym value for identity orientation=    -20.40817809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90429474    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90429474     iterations=    11 aa     -1.02346        0.362832        0.953635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88351171     iterations=    10 aa      2.02476        0.995399       -0.342915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32503506     iterations=    10 aa     0.249189        0.940099        -2.88426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88351171     iterations=    14 aa    -0.516392       -0.753256        0.364757    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90429474     iterations=    11 aa     -1.17326       -0.939886E-02     1.57355    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90429474     iterations=    10 aa     -1.23636       -0.661859         2.39444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55557726     iterations=    12 aa      2.37695       -0.528618        0.703442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88351171     iterations=    13 aa      2.03110        0.984257       -0.348965    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08133324     iterations=    24 aa     0.513834       -0.673996       -0.353293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50865917     iterations=    10 aa     -1.37649        -2.79599       -0.255415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90429474     iterations=    13 aa      1.99725         1.94396         1.59215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56331691     iterations=     8 aa     -2.82258         1.16840       -0.165186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88351171     iterations=     8 aa     0.994317         2.02934        0.369178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88351171     iterations=    19 aa      2.09976        0.855274       -0.417382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53268908     iterations=     9 aa    -0.372962        0.116883       -0.113563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49852192     iterations=     6 aa      1.86318       -0.974549         1.14702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90429474     iterations=    22 aa    -0.850776        0.614542        0.439332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95857360     iterations=    19 aa     0.430561        0.960310        0.879186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50865917     iterations=     8 aa      2.40024        -1.76264       -0.211118E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95857360     iterations=    21 aa    -0.748386E-01    -2.30435        0.981479    
guidesymopt> BEST orientation guidesym value     -21.08133324     for aa     0.5138344753       -0.6739957720       -0.3532934044     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4688080     RMS=    0.6178113782E-02
guidesymcheck> mean and sd:         0.4436228090        0.3318921971 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4471552803        0.3453480318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6170942383        2.9887920084       -3.9067985176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21424 E=    -120.467491275705     steps=   91 RMS= 0.72396E-02 Markov E=    -120.468807977420     t=     1310.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21425 E=    -120.167051077724     steps=  129 RMS= 0.70827E-02 Markov E=    -120.467491275705     t=     1310.7
guidesymopt> initial guidesym value for identity orientation=    -20.17705661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86280232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35611286     iterations=    11 aa     0.420226        -1.57943        -2.16053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70145786     iterations=    12 aa    -0.484152        0.979944         2.29073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51167914     iterations=    13 aa     -1.41811        -1.33541        -1.30806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57533437     iterations=    11 aa    -0.745011        -2.02776        0.420649    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91913636     iterations=     7 aa     -2.16974        0.545081        0.255128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88255642     iterations=    10 aa     0.730532        -2.78445       -0.204045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49977611     iterations=    11 aa      1.27958       -0.418893        -2.61115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75540284     iterations=    13 aa     -1.13117        0.356208        -2.22873    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86280232     iterations=    14 aa      3.36713        0.607440        -1.33904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51167914     iterations=    12 aa      1.16589         1.07769        -1.51874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38280988     iterations=    17 aa      3.25101        0.222292        0.245463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88255642     iterations=    18 aa     -1.89960        -2.40871       -0.446520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43442200     iterations=    11 aa     0.724200         1.44661         2.21959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44482833     iterations=     9 aa    -0.601619       -0.497629         1.92280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57533437     iterations=     5 aa     -1.17918        -1.77906        0.148831    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44482833     iterations=    10 aa      1.51854        -2.05902       -0.511083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75540284     iterations=    11 aa     0.712688       -0.982789         2.32298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43442200     iterations=    16 aa    -0.170442        -2.72004         1.90390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58459262     iterations=    19 aa     0.929449E-01     1.17157        0.383248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43442200     iterations=    10 aa     -1.91624       -0.345791        0.536380    
guidesymopt> BEST orientation guidesym value     -20.91913636     for aa     -2.169742997        0.5450808892        0.2551276076     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1670511     RMS=    0.7082680876E-02
guidesymcheck> mean and sd:         0.4430553367        0.3158210543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5112314956        1.5112314956       -3.0276044200
guidesymcheck> mean and sd:         0.4879996530        0.3783640316 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6704208305        2.7262963970       -3.6216420745
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21426 E=    -119.260896001516     steps=  116 RMS= 0.75595E-02 Markov E=    -120.167051077724     t=     1310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21427 E=    -119.215798912842     steps=  139 RMS= 0.64939E-02 Markov E=    -120.167051077724     t=     1310.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21428 E=    -120.230434974743     steps=   99 RMS= 0.59069E-02 Markov E=    -120.167051077724     t=     1310.9
guidesymopt> initial guidesym value for identity orientation=    -20.00989459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99738239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67280526     iterations=    22 aa     0.498670        -2.07986       -0.574670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31379718     iterations=    14 aa     0.178882        0.116842        -1.14188    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99738239     iterations=     8 aa    -0.466866         2.35788       -0.960368    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99738239     iterations=     8 aa     -1.10643         2.00920       -0.660855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68112491     iterations=    23 aa    -0.544415       -0.749770        0.325037E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80334038     iterations=    17 aa    -0.202464        0.179999        0.151130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47042437     iterations=    11 aa     0.997790        -1.11018        -1.60664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65175438     iterations=    10 aa      1.01938        -2.36377         1.13025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38965940     iterations=    13 aa      1.34668         1.01064        -1.53082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34049902     iterations=     9 aa    -0.677014         2.28095       -0.431472E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99738239     iterations=    25 aa     0.442305       -0.894150        -1.20606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70388974     iterations=     8 aa     -1.11160         1.00496         2.68468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65175438     iterations=     8 aa     0.883531        0.269821       -0.938081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80334038     iterations=     9 aa    -0.264951        0.926067E-01    0.927144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49008855     iterations=    21 aa     -1.46855        0.824343       -0.790577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38965940     iterations=     7 aa     -1.55812        -1.09865        -1.45277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68112491     iterations=    19 aa      1.11344       -0.848051         2.80188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68112491     iterations=    18 aa      1.29134       -0.763868         2.98495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62135344     iterations=     9 aa      2.02188         1.67117         1.20209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92357697     iterations=     9 aa     0.255383        -2.78979         1.20151    
guidesymopt> BEST orientation guidesym value     -20.99738239     for aa     0.4423053521       -0.8941499321        -1.206059821     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2304350     RMS=    0.5906909134E-02
guidesymcheck> mean and sd:         0.4603423236        0.3834811077 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221555786        0.3244022989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21429 E=    -119.423674380038     steps=  152 RMS= 0.56381E-02 Markov E=    -120.230434974743     t=     1311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21430 E=    -120.026233289616     steps=  149 RMS= 0.66224E-02 Markov E=    -120.230434974743     t=     1311.2
guidesymopt> initial guidesym value for identity orientation=    -20.27305820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10990035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13057127     iterations=     7 aa     0.607450       -0.595063E-01   -0.726538    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14240340     iterations=     8 aa    -0.182843        0.992663        -1.50149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10990035     iterations=    14 aa     0.510900E-01     2.50438        -1.12745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27420596     iterations=    11 aa     0.380183         1.56242        0.374241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10990035     iterations=    13 aa     0.700350       -0.623662       -0.470425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33553806     iterations=     9 aa     -1.72228        -2.47616        0.447707E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02079039     iterations=     7 aa     0.903048       -0.136128         1.08737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48259043     iterations=    11 aa    -0.486276        -1.64631       -0.544565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07007463     iterations=     9 aa      2.92514       -0.936266       -0.585787    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14240340     iterations=    15 aa     0.779745        -2.19542       -0.691221    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14240340     iterations=    14 aa    -0.976554       -0.145833         1.34059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59432690     iterations=    16 aa     -1.62290        0.193413       -0.203355    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14240340     iterations=    20 aa     0.847417E-02    -2.45926        -1.00428    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14240340     iterations=    16 aa    -0.942501       -0.630102         2.13465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48259043     iterations=    15 aa      1.23955         1.08357        -1.48218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73230161     iterations=    14 aa    -0.334339       -0.479474E-01     1.84098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77339492     iterations=    17 aa     -2.32150        0.155046        -1.08186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48259043     iterations=    19 aa     -2.09049       -0.181726         2.35716    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02079039     iterations=    17 aa    -0.111744E-01     2.43237       -0.832196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36666111     iterations=     9 aa      1.69147        0.145686E-01    -2.30254    
guidesymopt> BEST orientation guidesym value     -21.14240340     for aa    -0.9765536652       -0.1458329934         1.340593523     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0262333     RMS=    0.6622447659E-02
guidesymcheck> mean and sd:         0.3938392563        0.2524126925 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4182040197        0.3051308751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4466638314        2.2818290810       -2.9765446637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21431 E=    -119.629748009483     steps=   77 RMS= 0.61951E-02 Markov E=    -120.026233289616     t=     1311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21432 E=    -120.021735525172     steps=  119 RMS= 0.64860E-02 Markov E=    -120.026233289616     t=     1311.3
guidesymopt> initial guidesym value for identity orientation=    -19.99952168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84652498    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19043799     iterations=    10 aa      1.76465       -0.985154         1.89049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74742483     iterations=     7 aa    -0.389976        0.834894       -0.993203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70575584     iterations=     8 aa    -0.480686       -0.814437        0.176427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57782042     iterations=    11 aa     0.702837        -2.25960       -0.433107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77664569     iterations=    11 aa     0.297031         1.04083        0.855194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49196903     iterations=    13 aa     -3.39244       -0.573852       -0.698437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21470928     iterations=     7 aa    -0.755085        -1.32702        0.133016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55084580     iterations=    22 aa     0.678768         1.78859         1.77364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34629240     iterations=     9 aa     -2.17429       -0.519251        -1.78616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74742483     iterations=     8 aa    -0.835868        0.304643        0.469808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70575584     iterations=    13 aa     -1.69478         1.99921         1.30048    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84652498     iterations=    16 aa    -0.494341        -1.08671        -2.31806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57782042     iterations=    23 aa      2.09379         2.01094         1.25525    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84652498     iterations=    19 aa     -2.26944        -1.21158         1.18741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54550372     iterations=    14 aa    -0.264590       -0.839856         1.18324    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19043799     iterations=    11 aa     -1.32967         1.22316         1.62907    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84652498     iterations=    17 aa     0.922680       -0.224943        0.901795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79197208     iterations=     7 aa    -0.826609        0.737137        -1.05667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16603983     iterations=     7 aa    -0.583912         2.81127        0.538207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47860104     iterations=     5 aa      1.75158        0.142609        0.285548    
guidesymopt> BEST orientation guidesym value     -20.84652498     for aa     -2.269437793        -1.211579090         1.187409610     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0217355     RMS=    0.6485962121E-02
guidesymcheck> mean and sd:         0.4346632960        0.3046598928 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4427004564        0.3492527238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9486364533        3.2450146248       -3.7468875486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21433 E=    -120.021539327221     steps=   81 RMS= 0.59435E-02 Markov E=    -120.021735525172     t=     1311.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21434 E=    -119.233064142578     steps=  104 RMS= 0.75218E-02 Markov E=    -120.021539327221     t=     1311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21435 E=    -119.908227828487     steps=  120 RMS= 0.72830E-02 Markov E=    -120.021539327221     t=     1311.5
guidesymopt> initial guidesym value for identity orientation=    -20.05906096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67015887    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28228363     iterations=    23 aa    -0.986149        0.864222        0.604892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37696882     iterations=    14 aa    -0.440628        -2.57517         1.78344    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67329357     iterations=    14 aa    -0.696163        0.767549       -0.130800E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28228363     iterations=    10 aa      2.22686         1.02213         1.83409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20901794     iterations=    12 aa      1.55715        0.789360        -1.36400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06686376     iterations=    20 aa     0.139496        0.188233        0.427354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22807535     iterations=    10 aa     -1.81715        0.313092        -1.72418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63648331     iterations=    16 aa    -0.723630        -1.07851         2.82014    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77166969     iterations=    14 aa    -0.231942E-01   -0.977280        -1.62097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67329357     iterations=    16 aa      1.88651       -0.993675        0.407790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57945158     iterations=    13 aa     -1.93487        -1.39287       -0.415556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57945158     iterations=    10 aa    -0.206938        0.849685         1.42974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24451536     iterations=    12 aa      1.15625        -1.35701        0.882731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27733049     iterations=     8 aa    -0.751071         2.77577        0.951580    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77166969     iterations=    17 aa    -0.134636         2.41327       -0.793787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28228363     iterations=    17 aa      2.06859       -0.223024         1.28371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28228363     iterations=     8 aa    -0.716494        -1.90026        -1.15304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52079639     iterations=    11 aa    -0.742120         1.82529        -1.77092    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77166969     iterations=    16 aa     -2.37975       -0.898322         1.03753    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77166969     iterations=    14 aa    -0.133319        -1.00191        -1.81891    
guidesymopt> BEST orientation guidesym value     -20.77166969     for aa     -2.379751079       -0.8983215472         1.037527816     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9082278     RMS=    0.7283049240E-02
guidesymcheck> mean and sd:         0.4294003225        0.2793299058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3226460091        1.3226460091       -2.9984291113
guidesymcheck> mean and sd:         0.4643299332        0.3589682624 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5701869886        2.4607816495       -3.3773839208
      55        1.8746703188        2.7961207934       -3.8907891332
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21436 E=     -118.8568191488 steps=   75 RMS= 0.77244E-02                               t=     1311.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21437 E=     -118.9482425023 steps=   93 RMS= 0.76970E-02                               t=     1311.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21438 E=    -118.603458471095     steps=  105 RMS= 0.68803E-02 Markov E=    -119.908227828487     t=     1311.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21439 E=    -119.737879215684     steps=  116 RMS= 0.69984E-02 Markov E=    -119.908227828487     t=     1311.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21440 E=    -119.891317727353     steps=   63 RMS= 0.73361E-02 Markov E=    -119.908227828487     t=     1311.8
guidesymopt> initial guidesym value for identity orientation=    -20.04037201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98792057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44174062     iterations=    15 aa      1.48388        0.404826        0.394410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52975249     iterations=    10 aa      1.13549       -0.371482       -0.170952    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18139065     iterations=    11 aa     -1.08040         1.10618         2.62972    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18139065     iterations=    16 aa     -1.79578         2.20003        -1.65078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87363612     iterations=    24 aa      2.39187        0.237523        0.672461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16271854     iterations=    10 aa      1.77305        0.604517         1.34791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28723745     iterations=     9 aa     0.477306         1.40266       -0.638352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98792057     iterations=    14 aa    -0.442458        -1.05515        -2.31701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34203426     iterations=     8 aa     -1.23126        -1.05284        -1.08939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98792057     iterations=    17 aa     -1.80825         1.36064        0.648348E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13213175     iterations=     8 aa     0.691108E-01    0.466786       -0.849861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98792057     iterations=    11 aa     -1.91009         1.21979        0.146342    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18139065     iterations=    12 aa      1.80704        -1.93274         1.54930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34203426     iterations=    17 aa     -1.99776       -0.113217E-01    -2.07714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78872585     iterations=    20 aa      2.40519        0.212787       -0.705556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52975249     iterations=    10 aa     -1.96293       -0.109414        0.361918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87363612     iterations=    13 aa    -0.364990        0.804267        -1.06146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28723745     iterations=    11 aa     -2.30925       -0.222567        -2.05384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28723745     iterations=     7 aa     -2.08292       -0.586890        -1.87426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48055041     iterations=    10 aa     -1.35197        0.454630       -0.780398    
guidesymopt> BEST orientation guidesym value     -21.18139065     for aa      1.807038529        -1.932741448         1.549302897     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8913177     RMS=    0.7336082616E-02
guidesymcheck> mean and sd:         0.4005547412        0.3370467934 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5133766650        1.5133766650       -3.3031245752
      31        1.6096779623        1.6096779623       -3.4879101236
guidesymcheck> suggest replacing atom       31 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21441 E=     -118.9448337371 steps=   57 RMS= 0.69746E-02                               t=     1311.9
guidesymcheck> suggest replacing atom       32 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21442 E=     -119.4299216319 steps=  103 RMS= 0.56263E-02                               t=     1312.0
guidesymcheck> mean and sd:         0.4338529991        0.3803634288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7130437588        3.3227217212       -3.2105285425
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21443 E=    -119.436612170741     steps=  105 RMS= 0.73119E-02 Markov E=    -119.891317727353     t=     1312.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21444 E=    -119.892614311130     steps=   72 RMS= 0.74618E-02 Markov E=    -119.891317727353     t=     1312.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21445 E=    -119.892877135041     steps=   61 RMS= 0.72723E-02 Markov E=    -119.892614311130     t=     1312.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21446 E=    -119.893229660673     steps=   66 RMS= 0.62188E-02 Markov E=    -119.892877135041     t=     1312.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21447 E=    -119.364320487532     steps=  104 RMS= 0.77718E-02 Markov E=    -119.893229660673     t=     1312.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21448 E=    -118.676859746983     steps=   84 RMS= 0.76344E-02 Markov E=    -119.893229660673     t=     1312.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21449 E=    -118.899693719632     steps=   86 RMS= 0.54797E-02 Markov E=    -119.893229660673     t=     1312.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21450 E=    -118.768741591064     steps=  118 RMS= 0.78690E-02 Markov E=    -119.893229660673     t=     1312.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21451 E=    -119.892572640657     steps=   72 RMS= 0.75088E-02 Markov E=    -119.893229660673     t=     1312.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21452 E=    -119.716114882400     steps=   82 RMS= 0.40855E-02 Markov E=    -119.892572640657     t=     1312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21453 E=    -119.893816281976     steps=   79 RMS= 0.54236E-02 Markov E=    -119.892572640657     t=     1312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21454 E=    -119.043864833903     steps=   76 RMS= 0.70472E-02 Markov E=    -119.893816281976     t=     1312.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21455 E=    -119.893438294344     steps=   59 RMS= 0.76505E-02 Markov E=    -119.893816281976     t=     1312.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21456 E=    -118.730513313608     steps=  109 RMS= 0.77832E-02 Markov E=    -119.893438294344     t=     1312.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21457 E=    -118.599012012746     steps=  103 RMS= 0.66333E-02 Markov E=    -119.893438294344     t=     1312.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21458 E=    -119.893697308862     steps=   58 RMS= 0.66549E-02 Markov E=    -119.893438294344     t=     1312.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21459 E=    -119.932178580352     steps=   80 RMS= 0.77119E-02 Markov E=    -119.893697308862     t=     1312.8
guidesymopt> initial guidesym value for identity orientation=    -20.04272929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92508850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14696352     iterations=     7 aa     0.419574       -0.262960         2.22414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64427341     iterations=    13 aa      1.02548       -0.983154         2.62093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92508850     iterations=    16 aa     0.718558        0.948442         2.77361    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92508850     iterations=    13 aa      1.23575         2.51442        -1.18997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64427341     iterations=    21 aa      2.13637        0.654857       -0.681240    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92508850     iterations=    19 aa      2.19511         2.12805        -1.27718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86290542     iterations=    21 aa      1.31521         2.65290         1.38759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37159223     iterations=    11 aa     0.709972         1.67253         1.76661    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92508850     iterations=     7 aa     -2.42044       -0.212937        0.644976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65939332     iterations=     7 aa     0.202354        0.782189        0.516684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86290542     iterations=    18 aa      2.13243       -0.781829        0.275940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83284868     iterations=    24 aa     -1.10516        -1.29815         2.89169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10313331     iterations=     9 aa    -0.733512         2.41913        0.604964E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92508850     iterations=    11 aa     -2.39756        0.698501E-01    0.538429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64427341     iterations=    12 aa    -0.193157        -1.00851        0.885069    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92508850     iterations=    15 aa    -0.774444        -1.02635        -2.99741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18790643     iterations=     8 aa     0.249079       -0.165494        -2.32996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86290542     iterations=    10 aa     0.437068         1.10759        -2.44329    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92508850     iterations=    26 aa     -2.21658        -1.40243         1.02263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64427341     iterations=    15 aa      2.03985        0.849293       -0.575070    
guidesymopt> BEST orientation guidesym value     -20.92508850     for aa      1.235754315         2.514424979        -1.189970708     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9321786     RMS=    0.7711887886E-02
guidesymcheck> mean and sd:         0.4440417067        0.3318643983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6806688550        1.6806688550       -3.3543764924
guidesymcheck> mean and sd:         0.4900233103        0.3841077118 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6514641761        3.3321330311       -3.3543764924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21460 E=    -119.932089510353     steps=   66 RMS= 0.65012E-02 Markov E=    -119.932178580352     t=     1312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21461 E=    -119.626349760972     steps=   72 RMS= 0.59064E-02 Markov E=    -119.932089510353     t=     1312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21462 E=    -119.535123120769     steps=  161 RMS= 0.74140E-02 Markov E=    -119.932089510353     t=     1313.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21463 E=    -119.259370279303     steps=  126 RMS= 0.76591E-02 Markov E=    -119.932089510353     t=     1313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21464 E=    -119.685364221737     steps=   70 RMS= 0.63720E-02 Markov E=    -119.932089510353     t=     1313.1
guidesymopt> initial guidesym value for identity orientation=    -20.14605241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92263343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24765969     iterations=    15 aa    -0.697318         1.74982        0.470078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91640884     iterations=    13 aa     -2.30254        0.519666        0.338612    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92263343     iterations=    11 aa      2.36193        0.201842       -0.707818    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92263343     iterations=    13 aa     0.256042        -1.01557         1.92814    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92263343     iterations=    14 aa    -0.415931       -0.787790        0.579153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62118196     iterations=     5 aa     0.468942       -0.223197        0.133989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38996655     iterations=    14 aa     0.300839        -2.25487         1.92000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55540861     iterations=    11 aa     0.272334        0.742195        0.814836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43510546     iterations=    10 aa      1.24368       -0.208765        -2.28403    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92263343     iterations=    10 aa    -0.777157         2.42227         1.06707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50740250     iterations=     6 aa    -0.345384         2.29118       -0.294895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77764911     iterations=    19 aa    -0.903403        -2.19127        -1.26790    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32590318     iterations=    11 aa    -0.625825         1.81056        -1.09518    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25901186     iterations=     9 aa      1.96513       -0.162087E-01    0.585609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20474572     iterations=     7 aa      1.68666        0.995476E-01    0.981473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29220061     iterations=    10 aa      1.61622        -1.01876        0.946436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32590318     iterations=    16 aa     0.150564         2.11539        -1.59946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77764911     iterations=    22 aa      1.21365        -1.67634       -0.120731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77764911     iterations=    23 aa      2.28590        0.562630         1.24128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91488263     iterations=    10 aa     -2.36766        0.127813        0.679322    
guidesymopt> BEST orientation guidesym value     -20.92263343     for aa      2.361934101        0.2018416361       -0.7078181865     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6853642     RMS=    0.6372022174E-02
guidesymcheck> mean and sd:         0.4523697337        0.3525806663 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.5507432162        1.5507432162       -3.4390827865
      46        1.7513840279        1.7513840279       -3.6866736583
guidesymcheck> suggest replacing atom       46 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21465 E=     -120.1415544587 steps=   97 RMS= 0.69902E-02                               t=     1313.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21466 E=     -119.1506778606 steps=   60 RMS= 0.57126E-02                               t=     1313.3
guidesymcheck> mean and sd:         0.4341195027        0.2932359891 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5897285791        1.9050192356       -3.2923578043
guidesymcheck> new minimum improves the energy from     -119.6853642     to     -120.1415545    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21467 E=    -120.529671951015     steps=  119 RMS= 0.67458E-02 Markov E=    -120.141554458692     t=     1313.4
guidesymopt> initial guidesym value for identity orientation=    -20.00295782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31956204    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20560783     iterations=     8 aa     0.125908       -0.211230         1.26763    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59735117     iterations=    17 aa     -1.04186        -1.89107        0.348080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26640802     iterations=     9 aa     -1.81119        0.781069       -0.236525    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59735117     iterations=    14 aa     -2.23683         1.14081        -1.30186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39443074     iterations=    11 aa      1.75767        -2.71237       -0.734549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26640802     iterations=    11 aa     -1.37407        -1.83950         1.40171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23754525     iterations=    15 aa    -0.879187E-01    0.205265         1.99368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39443074     iterations=     8 aa     0.188169       -0.527949         1.88857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04023264     iterations=     8 aa    -0.430234       -0.464830         2.53485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21687200     iterations=    17 aa     0.690973       -0.523162E-02   -0.590782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34090892     iterations=     7 aa     -2.28189       -0.946824       -0.547694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16169431     iterations=    10 aa     -1.82412       -0.857372        0.546007    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60178867     iterations=    24 aa     -1.96791        0.766163        0.567152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59735117     iterations=     9 aa    -0.871727         1.12604         2.58229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57247232     iterations=    15 aa    -0.740844         2.03087         1.24762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49279986     iterations=    10 aa      1.35732        0.696197        0.710788    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60178867     iterations=    11 aa     -2.25438       -0.176072         1.07313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20560783     iterations=    12 aa    -0.241620E-01   -0.228408       -0.122202E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19207249     iterations=     7 aa      1.22393        -1.74478        -1.39711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30190533     iterations=    11 aa     -1.04201        -1.05658        -1.09569    
guidesymopt> BEST orientation guidesym value     -20.60178867     for aa     -1.967913183        0.7661631894        0.5671522467     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5296720     RMS=    0.6745774068E-02
guidesymcheck> mean and sd:         0.5426407075        0.4270567706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.3704004262        2.3704004262       -3.7097134954
guidesymcheck> mean and sd:         0.5554138902        0.4657967089 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.9667008373        3.3910181943       -3.5647811429
      31        2.3256169795        4.6960174057       -3.7097134954
guidesymcheck> suggest replacing atom       31 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21468 E=     -118.9959475319 steps=   59 RMS= 0.60195E-02                               t=     1313.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21469 E=     -119.1698040453 steps=  120 RMS= 0.78922E-02                               t=     1313.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21470 E=    -119.330914759976     steps=  119 RMS= 0.68926E-02 Markov E=    -120.529671951015     t=     1313.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21471 E=    -120.935669222267     steps=   83 RMS= 0.43209E-02 Markov E=    -120.529671951015     t=     1313.6
guidesymopt> initial guidesym value for identity orientation=    -20.02646368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53529830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48017379     iterations=    16 aa     -1.65809       -0.148607        0.505768E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48017379     iterations=    18 aa     -1.61132        0.527229       -0.561377    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67009598     iterations=    11 aa     0.918304        -1.85658       -0.187646    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67009598     iterations=    11 aa      1.39150        -1.53193        0.154628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40801167     iterations=     7 aa     -2.46249        -1.66076        0.298029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51906111     iterations=    11 aa      1.34279         1.07831        -1.85729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30718148     iterations=    15 aa    -0.546824        0.152795        -1.09750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31119151     iterations=    13 aa     -1.28758        -2.56275        0.246176E-03
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53529830     iterations=    22 aa      1.04587         2.47275       -0.795734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66134907     iterations=    15 aa    -0.618332       -0.511363       -0.155054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53529830     iterations=    12 aa     -1.01007         2.26795       -0.176449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48017379     iterations=     6 aa     -1.35826        -1.11076        0.940458    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67009598     iterations=    16 aa     -1.31337       -0.324156         2.11462    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67009598     iterations=    12 aa    -0.779253        -2.14972        -1.11696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30718148     iterations=     6 aa    -0.325251       -0.483688         1.34081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40801167     iterations=     7 aa     -1.36363        -2.76179        0.388741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30718148     iterations=     8 aa      1.85230         1.89226        0.354071    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86058428     iterations=    10 aa     -2.16185        0.495735        0.639591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23899445     iterations=     9 aa     0.870332       -0.207721        -1.16560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34843393     iterations=    22 aa    -0.393386         1.62995        0.514162    
guidesymopt> BEST orientation guidesym value     -20.86058428     for aa     -2.161854004        0.4957354748        0.6395906907     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9356692     RMS=    0.4320941605E-02
guidesymcheck> mean and sd:         0.4922572135        0.3713843789 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4983916188        0.3925772223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0040388995        3.0384899926       -3.7765618461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21472 E=    -120.135607046628     steps=   67 RMS= 0.69328E-02 Markov E=    -120.935669222267     t=     1313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21473 E=    -120.440820836811     steps=   61 RMS= 0.63495E-02 Markov E=    -120.935669222267     t=     1313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21474 E=    -118.699189946774     steps=   89 RMS= 0.78133E-02 Markov E=    -120.935669222267     t=     1313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21475 E=    -120.117625758673     steps=   87 RMS= 0.62331E-02 Markov E=    -120.935669222267     t=     1313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21476 E=    -120.354013708686     steps=   82 RMS= 0.63141E-02 Markov E=    -120.935669222267     t=     1313.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21477 E=    -118.758126565665     steps=  134 RMS= 0.71562E-02 Markov E=    -120.935669222267     t=     1314.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21478 E=    -120.935349839912     steps=   67 RMS= 0.55423E-02 Markov E=    -120.935669222267     t=     1314.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21479 E=    -119.774709431159     steps=   74 RMS= 0.71489E-02 Markov E=    -120.935349839912     t=     1314.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21480 E=    -120.441542147417     steps=   67 RMS= 0.73727E-02 Markov E=    -120.935349839912     t=     1314.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21481 E=    -120.233039211592     steps=   76 RMS= 0.53058E-02 Markov E=    -120.935349839912     t=     1314.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21482 E=    -120.544275654028     steps=   75 RMS= 0.61132E-02 Markov E=    -120.935349839912     t=     1314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21483 E=    -120.566548462975     steps=   79 RMS= 0.79566E-02 Markov E=    -120.935349839912     t=     1314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21484 E=    -119.995192495251     steps=  109 RMS= 0.70215E-02 Markov E=    -120.935349839912     t=     1314.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21485 E=    -120.938704733123     steps=   56 RMS= 0.53295E-02 Markov E=    -120.935349839912     t=     1314.3
guidesymopt> initial guidesym value for identity orientation=    -20.03058018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75002905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50561769     iterations=     7 aa     -1.83707        0.172632        0.459630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73746493     iterations=    12 aa     0.425694        -1.05393         1.51916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32845179     iterations=    19 aa    -0.350787         1.18217        0.713685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46267159     iterations=    13 aa    -0.968585        -1.01964        -1.65552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50561769     iterations=    12 aa      1.31536        0.713864         1.52978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50561769     iterations=     7 aa      1.35889        0.297108E-01    0.748480    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87728267     iterations=    11 aa     0.202746        -1.02919        -1.08517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50186811     iterations=    16 aa     0.469896         1.79939         1.90887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49472359     iterations=     8 aa     0.424080E-01    0.559121       -0.755164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46267159     iterations=    11 aa     0.570234         1.89568       -0.661671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75002905     iterations=    18 aa     -2.11050         1.06557        -1.41109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60176970     iterations=     5 aa      1.22555         2.41061       -0.843276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75002905     iterations=    15 aa     0.786809E-01    -2.18382         1.06760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75002905     iterations=    19 aa     -1.62173        -1.18180       -0.137233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70050241     iterations=    24 aa    -0.307524         1.10368       -0.629642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45071931     iterations=     9 aa     0.686780E-01    0.380828         1.54470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70050241     iterations=    19 aa     -1.34956       -0.249806         1.96961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50186811     iterations=    13 aa     -1.07222         1.58564        -1.52993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50186811     iterations=    13 aa      1.45956       -0.406829       -0.552827    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69743733     iterations=     8 aa    -0.921946       -0.719745        0.306571E-01
guidesymopt> BEST orientation guidesym value     -20.87728267     for aa     0.2027463311        -1.029194814        -1.085169267     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9387047     RMS=    0.5329479998E-02
guidesymcheck> mean and sd:         0.5251269088        0.4356088069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.8622113979        1.8622113979       -3.5846916386
      15        2.1611718121        2.1611718121       -3.7831259104
guidesymcheck> suggest replacing atom       15 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21486 E=     -120.0933227267 steps=   62 RMS= 0.70384E-02                               t=     1314.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21487 E=     -120.9382353019 steps=   27 RMS= 0.79283E-02                               t=     1314.4
guidesymcheck> mean and sd:         0.5039599663        0.3784821518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21488 E=    -119.427693672638     steps=   93 RMS= 0.68473E-02 Markov E=    -120.938704733123     t=     1314.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21489 E=    -119.743660470566     steps=  219 RMS= 0.75159E-02 Markov E=    -120.938704733123     t=     1314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21490 E=    -119.014941662363     steps=   98 RMS= 0.69002E-02 Markov E=    -120.938704733123     t=     1314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21491 E=    -120.700064198068     steps=  139 RMS= 0.74955E-02 Markov E=    -120.938704733123     t=     1314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21492 E=    -120.036756793348     steps=  139 RMS= 0.55563E-02 Markov E=    -120.938704733123     t=     1314.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21493 E=    -120.739399635076     steps=   64 RMS= 0.68808E-02 Markov E=    -120.938704733123     t=     1314.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21494 E=    -120.204324361886     steps=   76 RMS= 0.50750E-02 Markov E=    -120.938704733123     t=     1314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21495 E=    -119.617740837693     steps=   68 RMS= 0.59582E-02 Markov E=    -120.938704733123     t=     1314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21496 E=    -120.184529922483     steps=   99 RMS= 0.59989E-02 Markov E=    -120.938704733123     t=     1315.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21497 E=    -120.268014557037     steps=   73 RMS= 0.79969E-02 Markov E=    -120.938704733123     t=     1315.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21498 E=    -119.651925646082     steps=   97 RMS= 0.76662E-02 Markov E=    -120.938704733123     t=     1315.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21499 E=    -120.937487941793     steps=   58 RMS= 0.75495E-02 Markov E=    -120.938704733123     t=     1315.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21500 E=    -119.686517180815     steps=   78 RMS= 0.72620E-02 Markov E=    -120.937487941793     t=     1315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21501 E=    -120.938842319690     steps=   58 RMS= 0.49648E-02 Markov E=    -120.937487941793     t=     1315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21502 E=    -119.946189739647     steps=  115 RMS= 0.73716E-02 Markov E=    -120.938842319690     t=     1315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21503 E=    -120.937811790618     steps=   57 RMS= 0.79108E-02 Markov E=    -120.938842319690     t=     1315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21504 E=    -119.698491975121     steps=  113 RMS= 0.57577E-02 Markov E=    -120.937811790618     t=     1315.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21505 E=    -120.938699608424     steps=   60 RMS= 0.50488E-02 Markov E=    -120.937811790618     t=     1315.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21506 E=    -119.262868664026     steps=   62 RMS= 0.71797E-02 Markov E=    -120.938699608424     t=     1315.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21507 E=    -120.938528305754     steps=   56 RMS= 0.56042E-02 Markov E=    -120.938699608424     t=     1315.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21508 E=    -120.206059837774     steps=  112 RMS= 0.42384E-02 Markov E=    -120.938528305754     t=     1315.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21509 E=    -120.937767795189     steps=   88 RMS= 0.71218E-02 Markov E=    -120.938528305754     t=     1315.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21510 E=    -120.713143864510     steps=   99 RMS= 0.61720E-02 Markov E=    -120.937767795189     t=     1315.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21511 E=    -119.922576827740     steps=  129 RMS= 0.63259E-02 Markov E=    -120.937767795189     t=     1315.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21512 E=    -120.675955616196     steps=  111 RMS= 0.77046E-02 Markov E=    -120.937767795189     t=     1315.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21513 E=    -120.938370337485     steps=   59 RMS= 0.74949E-02 Markov E=    -120.937767795189     t=     1315.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21514 E=    -120.495798147346     steps=   78 RMS= 0.77791E-02 Markov E=    -120.938370337485     t=     1315.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21515 E=    -120.280029623052     steps=   82 RMS= 0.76167E-02 Markov E=    -120.938370337485     t=     1315.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21516 E=    -119.535068488531     steps=   95 RMS= 0.39974E-02 Markov E=    -120.938370337485     t=     1316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21517 E=    -120.938435402771     steps=   62 RMS= 0.58200E-02 Markov E=    -120.938370337485     t=     1316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21518 E=    -120.938484870011     steps=   52 RMS= 0.60512E-02 Markov E=    -120.938435402771     t=     1316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21519 E=    -120.902947558432     steps=   61 RMS= 0.68782E-02 Markov E=    -120.938484870011     t=     1316.1
guidesymopt> initial guidesym value for identity orientation=    -20.09014215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79301114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38645750     iterations=     8 aa    -0.374045        -1.22320       -0.847376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60176459     iterations=     9 aa     0.721367E-01     1.17782         1.29954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57652853     iterations=    16 aa      2.42115       -0.627132       -0.934864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79301114     iterations=    14 aa     0.389406       -0.543229       -0.689970E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74688754     iterations=     7 aa     -2.30908        0.324300        0.593151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60176459     iterations=     9 aa      1.35378        -2.12088         1.48568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60321233     iterations=    18 aa      1.60474        -1.30712        0.326756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57652853     iterations=    12 aa    -0.437154       -0.747166        0.610535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77896403     iterations=    10 aa     -1.56300         1.77047       -0.157361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46556822     iterations=    11 aa     -1.13712         1.84667       -0.917412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31086540     iterations=     8 aa     0.405071         1.00019        -2.24119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38645750     iterations=     9 aa      1.37139       -0.484564         1.76651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26684234     iterations=    10 aa     0.885721       -0.307952        -2.74331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37640896     iterations=     8 aa      1.16099         1.18151        -1.71093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46556822     iterations=     8 aa     0.870847         1.04269         1.99713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05769898     iterations=     8 aa      1.56585         1.96875        0.757389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77896403     iterations=    16 aa    -0.336780       -0.951440        -2.29222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46556822     iterations=    18 aa     0.202450        -1.35212        -2.02531    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79301114     iterations=     9 aa     -2.66066       -0.663332        0.871678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20294928     iterations=    12 aa    -0.561100        0.453017E-01    -1.72458    
guidesymopt> BEST orientation guidesym value     -20.79301114     for aa     0.3894060551       -0.5432287810       -0.6899702551E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9029476     RMS=    0.6878246210E-02
guidesymcheck> mean and sd:         0.4758226310        0.3587665053 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.6065954652        1.6065954652       -3.5864696907
      31        1.6800197072        1.6800197072       -3.5819776631
guidesymcheck> suggest replacing atom       31 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21520 E=     -119.8357847442 steps=   62 RMS= 0.71045E-02                               t=     1316.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21521 E=     -120.9256281122 steps=  113 RMS= 0.65873E-02                               t=     1316.2
guidesymcheck> mean and sd:         0.4971833801        0.3611029733 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.9029476     to     -120.9256281    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21522 E=    -118.948414709293     steps=   95 RMS= 0.77592E-02 Markov E=    -120.925628112164     t=     1316.3
guidesymopt> initial guidesym value for identity orientation=    -20.00011927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63285172    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78639667     iterations=    12 aa    -0.437279E-01    -1.10497        -1.49483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51691445     iterations=    15 aa     -1.19662       -0.282073       -0.856978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34752546     iterations=    10 aa      1.93124       -0.523211         1.97922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63285172     iterations=     9 aa      1.97515       -0.693680        0.756885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63285172     iterations=    20 aa     -1.33402        -1.17097         2.77694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63285172     iterations=    14 aa      2.24431         1.13123         1.57883    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78639667     iterations=    10 aa      1.12385        0.769274         2.47004    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78639667     iterations=     8 aa     0.230617        -1.01791        -1.02291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21538385     iterations=     8 aa     -1.34954        -1.88567        0.775737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21538385     iterations=    11 aa     0.941436        0.720305E-01   -0.286771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56242003     iterations=     8 aa     -1.62206         1.77105        0.198724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23907051     iterations=     8 aa     0.483032E-01    0.664157        0.593309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63285172     iterations=    10 aa     0.363398E-02    -2.10025       -0.784647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63285172     iterations=    23 aa     0.242875        -2.05452       -0.644376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63285172     iterations=    27 aa    -0.899465        0.711104        0.485405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51691445     iterations=     9 aa      2.05970        -1.04041        -1.44234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37937774     iterations=    14 aa      2.69964       -0.902733       -0.696105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63285172     iterations=    25 aa      1.19582        -1.61297        0.114828E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21538385     iterations=    10 aa    -0.340061        -2.52123         1.20791    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78639667     iterations=    11 aa     -2.33012       -0.542115         1.10279    
guidesymopt> BEST orientation guidesym value     -20.78639667     for aa     -2.330122802       -0.5421149891         1.102790413     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9256281     RMS=    0.7759201687E-02
guidesymcheck> mean and sd:         0.5111974417        0.3766998272 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5120439122        0.4129399031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.2062604659        3.3777328926       -3.5960443393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21523 E=    -120.360244193986     steps=   68 RMS= 0.71577E-02 Markov E=    -120.925628112164     t=     1316.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21524 E=    -120.938067543646     steps=   70 RMS= 0.74366E-02 Markov E=    -120.925628112164     t=     1316.4
guidesymopt> initial guidesym value for identity orientation=    -20.02009266    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73383226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71288602     iterations=    14 aa    -0.631558        -2.12527        -1.10761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40155606     iterations=    12 aa     -1.29076        -1.07868        -1.26445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45637890     iterations=    20 aa     0.363196       -0.297265        -2.60944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53085683     iterations=     9 aa      1.91194       -0.180707        0.622039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10472905     iterations=    12 aa    -0.109530       -0.200201       -0.667760    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74001900     iterations=    11 aa      2.09421        -1.77965        -1.21498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71288602     iterations=    13 aa      2.07065       -0.511603        0.869710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34879763     iterations=    18 aa     -2.97308        0.453793       -0.822042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72415772     iterations=    12 aa    -0.929539       -0.535115        -1.07980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48330591     iterations=     7 aa    -0.385885        0.415554        0.849422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61095079     iterations=    14 aa    -0.494306       -0.763278        -2.11471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48330591     iterations=    12 aa      1.07015        -2.36320        0.823675E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22351033     iterations=     9 aa     -2.14925       -0.771639       -0.129379E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73383226     iterations=    21 aa    -0.463982         1.28776         2.00637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73383226     iterations=    15 aa      1.25442       -0.741437        -2.25929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66607690     iterations=     8 aa    -0.120582        -2.86436         1.76626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34879763     iterations=    10 aa     0.815848        -2.52449        0.353778    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74001900     iterations=    19 aa     0.882270         2.17871        0.493597    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74001900     iterations=    23 aa      1.57333         1.67997        0.123062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71288602     iterations=    18 aa     -1.22633        0.186234         1.40352    
guidesymopt> BEST orientation guidesym value     -20.74001900     for aa     0.8822695269         2.178710292        0.4935965592     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9380675     RMS=    0.7436565493E-02
guidesymcheck> mean and sd:         0.5069099219        0.3924859232 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.6858771717        1.6858771717       -3.5259047698
      44        1.9495861019        1.9495861019       -3.5787371680
guidesymcheck> suggest replacing atom       44 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21525 E=     -119.1457836626 steps=   47 RMS= 0.61284E-02                               t=     1316.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21526 E=     -119.2113098507 steps=   60 RMS= 0.68089E-02                               t=     1316.5
guidesymcheck> mean and sd:         0.5130396850        0.3813041152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8142473748        3.7638334766       -3.4986251010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21527 E=    -119.185839608837     steps=   61 RMS= 0.72776E-02 Markov E=    -120.938067543646     t=     1316.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21528 E=    -119.778102054435     steps=  157 RMS= 0.71678E-02 Markov E=    -120.938067543646     t=     1316.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21529 E=    -120.503728253271     steps=   72 RMS= 0.65028E-02 Markov E=    -120.938067543646     t=     1316.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21530 E=    -119.922510794239     steps=   85 RMS= 0.79825E-02 Markov E=    -120.938067543646     t=     1316.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21531 E=    -120.935841919562     steps=   80 RMS= 0.52876E-02 Markov E=    -120.938067543646     t=     1316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21532 E=    -120.166573041339     steps=   61 RMS= 0.71202E-02 Markov E=    -120.935841919562     t=     1316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21533 E=    -120.934782374934     steps=   77 RMS= 0.64546E-02 Markov E=    -120.935841919562     t=     1316.8
guidesymopt> initial guidesym value for identity orientation=    -20.05100281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71248004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16832359     iterations=     8 aa     0.229299       -0.424692         1.84070    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97487510     iterations=    11 aa      2.07842        0.936948       -0.197485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36100303     iterations=    11 aa      1.17846         1.22849        -1.02608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33145609     iterations=    14 aa    -0.917732E-02   -0.653042         2.06395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39307949     iterations=    21 aa     -1.62958        0.231409        -1.82884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16832359     iterations=    23 aa    -0.572521        0.184494        -2.82617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37331133     iterations=    18 aa     0.232570        -1.72871         1.42367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77699515     iterations=    12 aa      2.05125        0.494207E-01   -0.791379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46787803     iterations=     8 aa      1.06247         1.48220         1.32486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67046513     iterations=     9 aa     0.892426         1.01369         1.92760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62426686     iterations=     8 aa     -1.78369        0.827272E-01     1.93306    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97487510     iterations=    17 aa    -0.883938       -0.151471       -0.825124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76661275     iterations=     8 aa      1.86052       -0.814548        0.554145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77699515     iterations=    13 aa      1.09119        -2.65082        -1.85759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38550248     iterations=     9 aa    -0.906105        -2.20986         1.31479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46787803     iterations=     8 aa     -1.48770       -0.225728        0.148652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37331133     iterations=    14 aa      1.39979        0.791729       -0.412332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44174604     iterations=    12 aa     -1.38600        0.164820       -0.701944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37331133     iterations=    13 aa     -1.15151        -1.03632       -0.746855E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18279168     iterations=    10 aa      1.91699        0.416484        0.328493    
guidesymopt> BEST orientation guidesym value     -20.97487510     for aa      2.078420306        0.9369484834       -0.1974852626     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9347824     RMS=    0.6454645119E-02
guidesymcheck> mean and sd:         0.4696073967        0.3612689258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8481269183        1.8481269183       -3.4316446179
guidesymcheck> mean and sd:         0.4646349855        0.3465127115 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21534 E=    -120.270535580656     steps=   86 RMS= 0.68513E-02 Markov E=    -120.934782374934     t=     1316.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21535 E=    -121.034090544968     steps=   78 RMS= 0.74641E-02 Markov E=    -120.934782374934     t=     1317.0
guidesymopt> initial guidesym value for identity orientation=    -20.28546168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62981970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70433165     iterations=    13 aa    -0.704580         2.13829       -0.662021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53990684     iterations=    15 aa      2.34614         1.35384         1.12413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62981970     iterations=    15 aa    -0.224182         1.17880        -1.00409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31331453     iterations=    15 aa      1.60751       -0.782315         1.96574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36902739     iterations=     9 aa     0.401592        -2.13560         1.48853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62981970     iterations=     9 aa      1.95605       -0.638020        0.633670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68127948     iterations=    13 aa     0.877370        -2.18427         1.08637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22613559     iterations=     9 aa     0.138289        -1.36542        0.848959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27092384     iterations=     8 aa     -1.66156        -2.44473        0.421280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27092384     iterations=     8 aa     -2.43476         1.47001       -0.202144    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72275327     iterations=     7 aa     0.781208       -0.711644E-01     1.18343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68091446     iterations=     9 aa     0.943255       -0.420122        -2.70722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44104492     iterations=    13 aa      1.37403         1.10324        -2.00844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62981970     iterations=    13 aa      1.67478         2.26616         1.78198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34292956     iterations=     9 aa     0.225492E-01    0.553451E-01    -1.74823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67039267     iterations=    16 aa     0.425202        0.796735        0.382881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48156127     iterations=    21 aa     -1.00481       -0.415031        -1.19294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53990684     iterations=    10 aa      2.00459        -1.20936        0.237146    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72275327     iterations=    13 aa    -0.210469         2.52182       -0.683547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71225234     iterations=    13 aa    -0.129242       -0.946631         1.51418    
guidesymopt> BEST orientation guidesym value     -20.72275327     for aa    -0.2104694503         2.521815745       -0.6835472482     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0340905     RMS=    0.7464075336E-02
guidesymcheck> mean and sd:         0.5471968069        0.3992541663 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7996961627        1.7996961627       -3.7116818949
guidesymcheck> mean and sd:         0.5287224917        0.3661951358 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21536 E=    -119.741906888648     steps=  102 RMS= 0.72495E-02 Markov E=    -121.034090544968     t=     1317.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21537 E=    -120.029912135161     steps=  152 RMS= 0.69341E-02 Markov E=    -121.034090544968     t=     1317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21538 E=    -120.683334597856     steps=  101 RMS= 0.63739E-02 Markov E=    -121.034090544968     t=     1317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21539 E=    -120.954308892753     steps=   93 RMS= 0.72776E-02 Markov E=    -121.034090544968     t=     1317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21540 E=    -120.519636851738     steps=  127 RMS= 0.60250E-02 Markov E=    -121.034090544968     t=     1317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21541 E=    -121.073381384629     steps=   58 RMS= 0.68607E-02 Markov E=    -121.034090544968     t=     1317.4
guidesymopt> initial guidesym value for identity orientation=    -20.18788184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27708443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06400548     iterations=    15 aa    -0.939386E-01   -0.168730       -0.327954    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03668669     iterations=    13 aa    -0.195195E-01    -1.02165         1.71731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64471603     iterations=    19 aa     -1.94426         1.45605        0.101714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16690426     iterations=     8 aa     0.626281E-01    0.429809         2.57547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59616321     iterations=    13 aa    -0.641525        -2.41795        -1.18028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59616321     iterations=    10 aa      1.61999        -1.47206       -0.670198E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34878845     iterations=     9 aa     -1.02606        -1.13155       -0.987773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71556741     iterations=    11 aa     -2.40024        0.910739        -1.38791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32871642     iterations=     9 aa      2.49115       -0.961258       -0.629571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41612229     iterations=    16 aa     -1.12859        -2.27516         1.50561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59616321     iterations=    13 aa    -0.848609        -1.25310         2.92020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59616321     iterations=    13 aa      2.32033        0.364754        0.898613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21019067     iterations=     6 aa    -0.436687        -1.79445         1.86441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59616321     iterations=    19 aa     0.209126         1.12981        -1.95741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32871642     iterations=     8 aa      2.51142        0.446593       -0.240733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64471603     iterations=    11 aa     0.333706       -0.647686       -0.650204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62161271     iterations=    10 aa     0.112350E-01    -1.02782         1.01324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63411342     iterations=    10 aa      1.08512        0.750387         2.39625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10314447     iterations=     8 aa      1.30306       -0.352817        0.283207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54036516     iterations=    12 aa     0.789305        0.154187        -1.65353    
guidesymopt> BEST orientation guidesym value     -21.03668669     for aa    -0.1951946305E-01    -1.021653353         1.717307045     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0733814     RMS=    0.6860714977E-02
guidesymcheck> mean and sd:         0.4884077465        0.4463364510 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.8936000964        1.8936000964       -3.6423305425
      31        2.0355887493        2.0355887493       -3.6852048786
guidesymcheck> suggest replacing atom       31 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21542 E=     -119.5491555023 steps=   52 RMS= 0.72965E-02                               t=     1317.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21543 E=     -120.3141399239 steps=   79 RMS= 0.74308E-02                               t=     1317.5
guidesymcheck> mean and sd:         0.4654200006        0.3794662787 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21544 E=    -120.338516729132     steps=   71 RMS= 0.77711E-02 Markov E=    -121.073381384629     t=     1317.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21545 E=    -121.038004492108     steps=   84 RMS= 0.59095E-02 Markov E=    -121.073381384629     t=     1317.6
guidesymopt> initial guidesym value for identity orientation=    -20.10556888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85459906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69117090     iterations=    17 aa     -1.52900        -2.00210        -1.55308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69117090     iterations=     8 aa     -1.22036        0.775214E-01     1.34776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42432309     iterations=    17 aa      1.30848        0.151841E-01   -0.335455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16834585     iterations=    10 aa    -0.254209        -1.95417       -0.465507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68733153     iterations=     8 aa      2.11860       -0.522612        -1.12480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72076021     iterations=    14 aa    -0.534127       -0.811097       -0.818578E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82872610     iterations=     8 aa     -1.09691       -0.219590         1.63189    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08032652     iterations=    12 aa    -0.788497       -0.464725       -0.245864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30636818     iterations=     9 aa     -1.66625         2.76243       -0.137358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82872610     iterations=    12 aa    -0.982325        0.256093        0.815635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19717702     iterations=    26 aa     0.217115E-01    -1.39588       -0.165845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25394006     iterations=     6 aa    -0.619117         1.20576        -1.06961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82872610     iterations=    16 aa    -0.463838E-01    -2.34225       -0.976125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11714903     iterations=     8 aa    -0.107842       -0.106980        0.521669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85459906     iterations=    18 aa     0.882879        0.536073       -0.805076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82872610     iterations=    10 aa     0.697311E-01     1.12801        -1.69281    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08032652     iterations=    13 aa    -0.800358       -0.446052       -0.290703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14330374     iterations=     7 aa      2.98303        0.579048        0.696343    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08032652     iterations=     8 aa     0.520387        -1.11448         2.44054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85459906     iterations=     8 aa     0.744944        0.684014       -0.445984    
guidesymopt> BEST orientation guidesym value     -21.08032652     for aa    -0.7884966964       -0.4647254894       -0.2458637022     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0380045     RMS=    0.5909481971E-02
guidesymcheck> mean and sd:         0.4709629451        0.4537834813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.1104495392        2.1104495392       -3.7058460621
      31        2.1321022828        2.1321022828       -3.7460196474
guidesymcheck> suggest replacing atom       31 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21546 E=     -119.3300906289 steps=   64 RMS= 0.76464E-02                               t=     1317.6
guidesymcheck> suggest replacing atom       10 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21547 E=     -119.2074576018 steps=   91 RMS= 0.58858E-02                               t=     1317.7
guidesymcheck> mean and sd:         0.4366214412        0.3737961784 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.6111000273        2.2268119276       -3.8681122943
      12        1.6271856017        2.0436169090       -3.6820638044
guidesymcheck> suggest replacing atom       12 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21548 E=     -119.4169248369 steps=   53 RMS= 0.75146E-02                               t=     1317.7
guidesymcheck> suggest replacing atom       59 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21549 E=     -119.5677092715 steps=  117 RMS= 0.77518E-02                               t=     1317.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21550 E=    -120.084974804535     steps=   80 RMS= 0.78852E-02 Markov E=    -121.038004492108     t=     1317.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21551 E=    -120.151305223389     steps=   91 RMS= 0.70074E-02 Markov E=    -121.038004492108     t=     1317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21552 E=    -120.977961076840     steps=   94 RMS= 0.65793E-02 Markov E=    -121.038004492108     t=     1318.0
guidesymopt> initial guidesym value for identity orientation=    -20.16914128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95973421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21506135     iterations=     9 aa      1.35533         1.00653        -1.58572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63732037     iterations=    17 aa     -1.20097        0.450274         3.21505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63495549     iterations=    18 aa     0.823592       -0.619641        0.200234    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22494876     iterations=    10 aa     0.435637        -1.11456         2.26866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36976716     iterations=    11 aa     -1.30376         1.11554        -1.58617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63732037     iterations=     9 aa     0.805410        0.201974        -1.50724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63500965     iterations=     8 aa      1.29305         2.42316       -0.924986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24186194     iterations=    15 aa    -0.595720        -1.52534         1.84156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31900471     iterations=    10 aa     0.416956        -1.34160        0.334925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92829704     iterations=    14 aa     0.549994        -2.18554       -0.693164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78143642     iterations=    12 aa     0.720573        0.816916        0.154680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24186194     iterations=     9 aa     -1.35303       -0.698900E-01   -0.277750E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78244790     iterations=    22 aa     -1.31502       -0.481837         2.07530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38636152     iterations=    10 aa     0.772692       -0.842093       -0.962763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24542050     iterations=    14 aa      1.63359         2.47108        0.412440E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95973421     iterations=     9 aa     0.514903        -1.01083         1.87134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63500965     iterations=    10 aa     0.799404        0.704714E-01     1.80225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95973421     iterations=    15 aa    -0.554379         2.26370        0.864760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36976716     iterations=    11 aa    -0.854420         1.80169        -2.15450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25054811     iterations=    13 aa      1.19088        -1.17262        0.351845    
guidesymopt> BEST orientation guidesym value     -21.22494876     for aa     0.4356373180        -1.114563342         2.268664643     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9779611     RMS=    0.6579332442E-02
guidesymcheck> mean and sd:         0.4645684408        0.4628639325 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.1257363362        2.1257363362       -3.6734514388
      31        2.4791512026        2.4791512026       -3.7428168211
guidesymcheck> suggest replacing atom       31 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21553 E=     -119.4281085964 steps=   79 RMS= 0.54252E-02                               t=     1318.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21554 E=     -119.0447563626 steps=   48 RMS= 0.56132E-02                               t=     1318.1
guidesymcheck> mean and sd:         0.4238283803        0.3648984512 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.5518241024        2.3483711064       -3.8957160020
      12        1.7002685260        1.9845923927       -3.6749154225
guidesymcheck> suggest replacing atom       12 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21555 E=     -119.3556257420 steps=   76 RMS= 0.64279E-02                               t=     1318.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21556 E=     -120.5416499851 steps=   92 RMS= 0.69640E-02                               t=     1318.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21557 E=    -120.541955527261     steps=   91 RMS= 0.77720E-02 Markov E=    -120.977961076840     t=     1318.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21558 E=    -119.635575171032     steps=  102 RMS= 0.67588E-02 Markov E=    -120.977961076840     t=     1318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21559 E=    -120.888577766365     steps=  150 RMS= 0.72471E-02 Markov E=    -120.977961076840     t=     1318.3
guidesymopt> initial guidesym value for identity orientation=    -20.30687081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86372523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81954283     iterations=    16 aa    -0.802563         1.21044         2.37382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27989192     iterations=    10 aa      1.12968        0.972172        -1.84262    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95344585     iterations=    10 aa     0.838496       -0.440679        0.579728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56244309     iterations=     7 aa     0.160944E-01    0.154110       -0.130250    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98517605     iterations=     8 aa     0.941398       -0.294944        0.410414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39756162     iterations=     7 aa    -0.807055        -1.71201        -2.41945    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98517605     iterations=    11 aa     0.704898       -0.692913       -0.458650    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05911345     iterations=     9 aa    -0.915870         1.18718        -2.94785    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95344585     iterations=    12 aa     -1.04643         1.96583       -0.314730    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21094631     iterations=    12 aa    -0.402904        0.977483       -0.818322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36749717     iterations=    11 aa     -1.43627       -0.126865       -0.917826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43389524     iterations=     8 aa     -2.37802         1.57889       -0.176714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98517605     iterations=    11 aa     -2.01355        0.802711        0.169949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25085858     iterations=    11 aa     -1.84227         1.92680       -0.799910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86372523     iterations=     8 aa     0.634339         2.66565        -1.10780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98517605     iterations=    20 aa      1.23484         2.43076        -1.44991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30059605     iterations=     9 aa      1.64531        0.676637        0.955860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56244309     iterations=     6 aa     0.258122         3.28617        0.101196E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21094631     iterations=     7 aa      2.10881       -0.519701        0.572514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56244309     iterations=     7 aa      2.73943         1.69495        0.207249    
guidesymopt> BEST orientation guidesym value     -21.21094631     for aa    -0.4029036641        0.9774830620       -0.8183215827     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8885778     RMS=    0.7247133144E-02
guidesymcheck> mean and sd:         0.3799222600        0.2949760119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4944431322        1.4944431322       -3.2919239213
guidesymcheck> mean and sd:         0.4114155844        0.3323811272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5723711878        2.1647528286       -3.7741225250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21560 E=    -120.555596444919     steps=   93 RMS= 0.69529E-02 Markov E=    -120.888577766365     t=     1318.4
guidesymopt> initial guidesym value for identity orientation=    -20.45293485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47851406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12754604     iterations=    11 aa      1.69291        -2.53271        -1.37482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54816498     iterations=    10 aa      1.66481        -1.16177         1.74482    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.47851406     iterations=    21 aa    -0.781574        -2.41037        -1.05470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76440082     iterations=     9 aa    -0.156789        0.247706         2.15296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95041347     iterations=    18 aa    -0.672875        -1.80550        0.335390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56027751     iterations=     7 aa     0.401550        0.378561        0.270041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93549320     iterations=     6 aa     0.185056        0.904353        0.785300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39621632     iterations=     8 aa      1.56726        0.862141        -1.95763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49665276     iterations=     6 aa      1.00822         1.53590        0.898536    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47851406     iterations=    17 aa      1.77549         2.37884         1.37790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12309109     iterations=     7 aa    -0.205305         2.52563       -0.895642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15426252     iterations=     9 aa    -0.279661E-01     2.34154        0.517383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03819086     iterations=    14 aa      1.31862       -0.526288        -2.32151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.44640137     iterations=    12 aa    -0.602851        -2.33595        -1.22406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15426252     iterations=    13 aa    -0.555383       -0.659179       -0.387548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52403283     iterations=    13 aa     -1.79843        0.579030E-01     1.70671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39621632     iterations=     9 aa     0.705764         1.34474        -1.07559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76440082     iterations=     9 aa     -1.74834        -2.31854       -0.445035E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95041347     iterations=     9 aa    -0.919697         1.25559         2.08453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93549320     iterations=    14 aa     -2.30945         1.62040        -1.35825    
guidesymopt> BEST orientation guidesym value     -21.47851406     for aa    -0.3561084011        0.8236410989       -0.6853423565     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5555964     RMS=    0.6952892450E-02
guidesymcheck> mean and sd:         0.4091839542        0.3610905143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8001263959        1.8001263959       -3.5330890148
guidesymcheck> mean and sd:         0.3915024172        0.3144295190 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21561 E=    -120.314664559027     steps=   94 RMS= 0.76641E-02 Markov E=    -120.555596444919     t=     1318.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21562 E=    -120.556578140580     steps=   65 RMS= 0.53864E-02 Markov E=    -120.555596444919     t=     1318.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21563 E=    -119.683363702419     steps=  156 RMS= 0.76603E-02 Markov E=    -120.556578140580     t=     1318.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21564 E=    -119.804526471266     steps=  119 RMS= 0.51814E-02 Markov E=    -120.556578140580     t=     1318.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21565 E=    -120.407156097748     steps=  162 RMS= 0.62983E-02 Markov E=    -120.556578140580     t=     1318.8
guidesymopt> initial guidesym value for identity orientation=    -20.45349074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03318177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46317303     iterations=    16 aa     -1.27453        -1.51210        -1.67971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70271897     iterations=     5 aa    -0.556478        0.554152         2.43422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67665061     iterations=    14 aa     -1.83388        0.380224       -0.821214    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07864853     iterations=    10 aa      2.04770       -0.732202        0.519926    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07864853     iterations=     9 aa      2.27624        0.970520E-02    0.899612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86455827     iterations=    19 aa     -1.34369         2.04586         1.45155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53614029     iterations=    15 aa      2.59034        -1.66303        0.198245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53614029     iterations=    12 aa     0.156888        0.633334E-01    -2.06347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46317303     iterations=    10 aa     -1.85335        -1.19029        -2.02677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84433053     iterations=    11 aa      2.12767        0.378904       -0.651313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01308672     iterations=    16 aa    -0.224621         2.32345       -0.745807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03318177     iterations=    14 aa    -0.665813        0.598142        0.274741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32475884     iterations=     8 aa     0.603395E-01    -1.34571       -0.139701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21556392     iterations=    10 aa      1.35226         1.23397         1.43710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01308672     iterations=    17 aa     -1.80251         1.30821        0.158980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53614029     iterations=    11 aa     0.199890        0.312217E-02    -2.79728    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07864853     iterations=    23 aa     0.464469         1.16757        -2.07795    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07864853     iterations=    15 aa    -0.876288        0.526368        0.453141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50967380     iterations=    12 aa      1.29169         1.31497       -0.865187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67665061     iterations=    10 aa     0.136755         1.61136         1.81391    
guidesymopt> BEST orientation guidesym value     -21.07864853     for aa      2.276235029        0.9705195437E-02    0.8996124483     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4071561     RMS=    0.6298299448E-02
guidesymcheck> mean and sd:         0.4444545460        0.2935715480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4637981781        0.3135360796 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21566 E=    -119.641134376251     steps=  153 RMS= 0.50420E-02 Markov E=    -120.407156097748     t=     1318.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21567 E=    -119.834157143343     steps=   81 RMS= 0.72187E-02 Markov E=    -120.407156097748     t=     1319.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21568 E=    -120.411614181371     steps=   69 RMS= 0.57592E-02 Markov E=    -120.407156097748     t=     1319.0
guidesymopt> initial guidesym value for identity orientation=    -20.56188063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97022501    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97022501     iterations=    18 aa     0.843255        0.520182         2.44231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89096935     iterations=     9 aa      1.99807       -0.541473        0.441869    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18852487     iterations=    18 aa     0.888245       -0.875865         2.36517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72649569     iterations=    10 aa      1.34981        0.198861       -0.331184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03899561     iterations=    22 aa     -1.34490        -1.55638       -0.121975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69528330     iterations=     7 aa      1.01566        0.986685E-02    0.458112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73353106     iterations=    12 aa     -1.72541       -0.476021         2.18987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03899561     iterations=    11 aa     0.312058E-01     1.14578         1.05103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59480849     iterations=     9 aa     -1.41936         1.38238         1.35705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90337588     iterations=    15 aa     0.234917        0.924685        0.735426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02273328     iterations=     9 aa      2.14755       -0.444206        0.718992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69528330     iterations=    14 aa    -0.678000         2.29639        -1.13771    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18852487     iterations=    18 aa    -0.997958         2.18892        0.991649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02273328     iterations=    11 aa    -0.950181        0.463453        0.659283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05512578     iterations=    16 aa    -0.967192         2.03152       -0.493119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03899561     iterations=    13 aa     -2.33540        0.748856        -1.41362    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18852487     iterations=    12 aa     0.297618        -1.00103         1.47721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93492730     iterations=    14 aa     0.961647        -2.01177       -0.244018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40430025     iterations=    13 aa    -0.360599         3.08791        0.598360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32341055     iterations=    11 aa      1.26303        -1.25182         1.04305    
guidesymopt> BEST orientation guidesym value     -21.18852487     for aa     0.2976179027        -1.001031954         1.477208907     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4116142     RMS=    0.5759185433E-02
guidesymcheck> mean and sd:         0.4317459658        0.3205182712 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.4054849016        1.4054849016       -3.6880877448
      54        1.4672216926        1.4672216926       -3.3514114750
guidesymcheck> suggest replacing atom       54 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21569 E=     -120.1773487854 steps=  137 RMS= 0.72201E-02                               t=     1319.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21570 E=     -120.4784173969 steps=  197 RMS= 0.78858E-02                               t=     1319.2
guidesymcheck> mean and sd:         0.4007995448        0.2701411642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.2253304110        1.4945394200       -3.1773128879
guidesymcheck> new minimum improves the energy from     -120.4116142     to     -120.4784174    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21571 E=    -120.575360895551     steps=  160 RMS= 0.77797E-02 Markov E=    -120.478417396886     t=     1319.3
guidesymopt> initial guidesym value for identity orientation=    -20.29008863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22653465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37858057     iterations=    10 aa     -1.06880       -0.153909        0.187860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88082936     iterations=    16 aa     0.217526        -2.11676        0.840165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83367092     iterations=    15 aa     -2.09335        0.473415        0.559790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68790279     iterations=     9 aa     0.420460         3.03525         1.22688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73188409     iterations=     9 aa    -0.268907        -2.22181         1.09439    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22653465     iterations=    10 aa     0.331892E-01    -1.00098         1.08186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88082936     iterations=     8 aa    -0.362029        -2.02420        0.503092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68790279     iterations=     9 aa      2.12890        -1.03351       -0.996369E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72868692     iterations=     7 aa     0.837011        0.172601        -1.12178    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22653465     iterations=    13 aa      1.39530        -3.05683        -1.43498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95676453     iterations=    12 aa     0.281294        -2.22022       -0.689413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36031568     iterations=    12 aa    -0.863859         1.63328        -1.54767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36031568     iterations=     9 aa     -1.57063       -0.367463        0.436292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74643778     iterations=     7 aa    -0.603510       -0.843592        0.435613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37858057     iterations=     5 aa    -0.957293        0.625466        -1.10704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88082936     iterations=    19 aa     0.843031        0.758503       -0.466170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72281223     iterations=     8 aa     -2.45326        -1.29200        -1.40897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58597868     iterations=     7 aa    -0.636626        0.173194         1.63724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50891763     iterations=    10 aa    -0.629889E-01    0.906644         2.19249    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22653465     iterations=    18 aa    -0.556960       -0.768607       -0.134013    
guidesymopt> BEST orientation guidesym value     -21.22653465     for aa     -1.164244035        0.1546596427        -2.087043510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5753609     RMS=    0.7779686254E-02
guidesymcheck> mean and sd:         0.4062269390        0.3146088475 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4095936929        0.3306811889 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7580722214        2.3846725793       -3.9004663748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21572 E=    -120.607432680417     steps=   57 RMS= 0.72761E-02 Markov E=    -120.575360895551     t=     1319.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.27534691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41133490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02275204     iterations=    15 aa    -0.474510        -1.99651        0.450118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39542130     iterations=    15 aa      1.32488        -1.39464        0.866822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40781416     iterations=    10 aa      1.81677         1.49423         1.82661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82509244     iterations=    15 aa     -1.89344        -1.61161         1.43953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80153858     iterations=     9 aa      2.05941        0.784654        -1.54592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76515451     iterations=    12 aa    -0.741886       -0.767235        -2.22356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69985633     iterations=    11 aa     0.101580       -0.227663        -2.57641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44619551     iterations=     7 aa     -1.06488       -0.577891E-01   -0.468726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01354002     iterations=    13 aa    -0.483344        0.845071       -0.444431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30193613     iterations=     7 aa     0.829338        -2.09874         2.01145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01354002     iterations=    14 aa    -0.239833        0.977645       -0.955828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76515451     iterations=    14 aa     0.381160       -0.750080        0.738323E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36263273     iterations=     8 aa      1.17327        -1.88464         2.14227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69985633     iterations=    10 aa     -1.01512         2.92196       -0.282517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51455449     iterations=     9 aa      1.54824       -0.785085E-01   -0.381222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72085733     iterations=     8 aa    -0.710770        0.921148         2.44825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40781416     iterations=    11 aa     -1.46173       -0.890033E-01     1.35475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70695084     iterations=    17 aa     -1.52740        -1.32750        0.185444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51005382     iterations=    14 aa    -0.702187E-01    -1.85266         2.16702    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41133490     iterations=    26 aa     0.511667        -1.00387         1.81540    
guidesymopt> BEST orientation guidesym value     -21.41133490     for aa     0.5116670590        -1.003865563         1.815403496     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6074327     RMS=    0.7276097048E-02
guidesymcheck> mean and sd:         0.3937968528        0.3357492573 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3866899806        0.3475663111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0239069319        2.6811640062       -3.9362583611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21573 E=    -120.081624703724     steps=  139 RMS= 0.76884E-02 Markov E=    -120.607432680417     t=     1319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21574 E=    -120.139469457960     steps=   68 RMS= 0.78655E-02 Markov E=    -120.607432680417     t=     1319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21575 E=    -119.246949054300     steps=   85 RMS= 0.71154E-02 Markov E=    -120.607432680417     t=     1319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21576 E=    -120.220129412706     steps=   82 RMS= 0.75110E-02 Markov E=    -120.607432680417     t=     1319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21577 E=    -120.290067589905     steps=   98 RMS= 0.59616E-02 Markov E=    -120.607432680417     t=     1319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21578 E=    -119.627568043269     steps=   73 RMS= 0.78574E-02 Markov E=    -120.607432680417     t=     1319.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21579 E=    -119.611126854643     steps=   63 RMS= 0.68315E-02 Markov E=    -120.607432680417     t=     1319.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21580 E=    -120.692703429029     steps=   81 RMS= 0.52651E-02 Markov E=    -120.607432680417     t=     1319.8
guidesymopt> initial guidesym value for identity orientation=    -20.24603684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39265028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39265028     iterations=     7 aa      1.87932         1.20916       -0.532261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78777754     iterations=    12 aa     0.706813        -1.16177        0.594542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63830926     iterations=    10 aa      1.91992        -2.04369         1.21400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35316964     iterations=     7 aa    -0.751583E-01   -0.368409         1.35138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80157945     iterations=    22 aa      1.08018       -0.241996        0.644012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95080128     iterations=    10 aa      1.02116        0.548001       -0.830094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78777754     iterations=     8 aa    -0.247539        -1.34088       -0.636679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42872424     iterations=    12 aa     -2.50022        0.889092E-01   -0.458277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78777754     iterations=    27 aa      1.90117         1.09704        -1.63828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04964634     iterations=     7 aa      2.37725        0.227681        0.976032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80157945     iterations=    22 aa      1.07842       -0.247117        0.635302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41501946     iterations=     8 aa     -1.18282        0.838928         1.46958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78777754     iterations=    16 aa     0.950604        -1.02353        0.931733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66146208     iterations=    19 aa     -2.40053        0.777769        0.799009    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39265028     iterations=     8 aa    -0.463676       -0.838780        0.329668E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66146208     iterations=    10 aa     0.484250       -0.627352        0.519525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31786128     iterations=    11 aa     -1.44061         2.45409        0.357079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73609765     iterations=    12 aa      1.17845        0.344727E-01   -0.982874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80157945     iterations=    12 aa      1.16880        0.236981         1.38924    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78777754     iterations=    19 aa     -1.78418        0.909519         1.24183    
guidesymopt> BEST orientation guidesym value     -21.39265028     for aa    -0.7726223854       -0.6041727551       -0.7076897972     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6927034     RMS=    0.5265067204E-02
guidesymcheck> mean and sd:         0.4014619218        0.3387595871 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3899645985        0.3369577334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8169273846        2.3861609999       -3.9086051025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21581 E=    -120.349831005172     steps=   86 RMS= 0.70548E-02 Markov E=    -120.692703429029     t=     1319.9
guidesymopt> initial guidesym value for identity orientation=    -20.38668044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59205991    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77347691     iterations=    10 aa     0.740168         2.30976       -0.736609    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82069067     iterations=     8 aa     0.852740        0.163025        -1.29698    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03515880     iterations=    15 aa     -1.49944        0.918802         2.73100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70968473     iterations=     9 aa      1.21919        -1.56721       -0.578343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43918975     iterations=     8 aa      1.83907         1.99480       -0.285711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46223497     iterations=    13 aa    -0.517877         2.72658        -1.80558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88062123     iterations=     9 aa     0.306771        -1.11322        -1.59455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52189995     iterations=     8 aa     -2.50106       -0.164187       -0.362154    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35281638     iterations=    12 aa     0.515163         2.13494        0.316651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27405159     iterations=    10 aa     -1.09355       -0.468272         2.19531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79238381     iterations=    15 aa     0.688501E-01   -0.218371        -2.36185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43918975     iterations=    10 aa     0.686181E-01   -0.472049        0.836289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51726368     iterations=     8 aa     -2.83454       -0.231884        -1.37515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18266428     iterations=    17 aa      1.36944       -0.337344        0.782353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71837017     iterations=     9 aa     -2.13252        -1.55813         1.20822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03515880     iterations=    18 aa     -2.05786       -0.509724       -0.893071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77347691     iterations=     9 aa     0.353440E-01   -0.860330       -0.745938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63423071     iterations=    12 aa     -1.23432        0.756295        -1.15519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71961041     iterations=     9 aa     0.435169        -1.90874        -1.94082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77347691     iterations=    11 aa     0.968032         2.26074       -0.819435    
guidesymopt> BEST orientation guidesym value     -21.35281638     for aa     0.5151633097         2.134943246        0.3166506983     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3498310     RMS=    0.7054796798E-02
guidesymcheck> mean and sd:         0.4095868910        0.3565891117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9516485938        1.9516485938       -3.8962075796
guidesymcheck> mean and sd:         0.4126212087        0.3349807505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5223819995        1.8579763791       -3.3583149168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21582 E=    -120.487967377100     steps=   96 RMS= 0.72612E-02 Markov E=    -120.349831005172     t=     1320.0
guidesymopt> initial guidesym value for identity orientation=    -20.32944731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13614462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52818167     iterations=    13 aa     0.339751        -2.45973        -1.92534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67552770     iterations=    11 aa      1.35092       -0.938379       -0.925621    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25062356     iterations=     8 aa     -1.02390       -0.794669        0.274319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74747690     iterations=    24 aa    -0.775816         2.21675       -0.562113    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13614462     iterations=    23 aa     0.411109        -1.01843         1.64785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77979376     iterations=     9 aa      1.54832        -2.73048        0.291157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52818167     iterations=     9 aa      1.81036        0.210853       -0.306676E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74207075     iterations=    16 aa      1.36781        -2.27488         1.10504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67552770     iterations=     7 aa    -0.605559        -1.87625         1.87587    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97546250     iterations=    15 aa    -0.927834        -1.78160        0.169803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62139548     iterations=    17 aa      1.65161         2.00239        -1.10677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55024249     iterations=    16 aa    -0.535023       -0.786864         2.30942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83664091     iterations=     8 aa     -2.14453        0.852629E-01    0.449089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49057502     iterations=    14 aa      1.35712        0.667285       -0.182540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52818167     iterations=    22 aa    -0.691262        -1.34492         1.59579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39037949     iterations=    16 aa      2.30608         1.56689       -0.683153E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61172656     iterations=    11 aa      1.35887       -0.794622         1.88725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77979376     iterations=    27 aa     0.519934E-01    0.203923         1.72194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67552770     iterations=    12 aa     -1.18624        -1.26007         1.26925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77979376     iterations=     9 aa     -1.73125        -2.41998        0.130693    
guidesymopt> BEST orientation guidesym value     -21.13614462     for aa     0.4111085030        -1.018431959         1.647854611     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4879674     RMS=    0.7261246360E-02
guidesymcheck> mean and sd:         0.4461936481        0.3333732972 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4233653569        0.3288715980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7858054299        2.4408812458       -3.9168339047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21583 E=    -120.439796266510     steps=   67 RMS= 0.70417E-02 Markov E=    -120.487967377100     t=     1320.1
guidesymopt> initial guidesym value for identity orientation=    -20.46989165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23167617    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12592181     iterations=    10 aa      2.34471       -0.846028E-01    0.842047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75930914     iterations=     8 aa      1.51256        -2.68004        0.290209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89346392     iterations=     9 aa    -0.306250        0.911217         1.89571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63207973     iterations=     9 aa     -2.23212        0.491603        0.980703E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75930914     iterations=     9 aa     0.155728        0.117767       -0.257743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65611280     iterations=    13 aa     0.332873         2.32581        -2.29842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87413483     iterations=    16 aa      2.52201         1.53065        -1.39660    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23167617     iterations=    11 aa    -0.469645       -0.844400        0.492575E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54932084     iterations=    11 aa     0.326607         2.68983        0.162970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44848116     iterations=    13 aa     -2.08648        0.529993E-01   -0.333378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87413483     iterations=    11 aa    -0.891731E-01   -0.979135        -1.44381    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23167617     iterations=    12 aa      2.26566        0.527948       -0.881682    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23167617     iterations=    16 aa      1.84754         1.23280       -0.504677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73608534     iterations=     6 aa      1.89699       -0.812554        0.747766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75930914     iterations=    14 aa     0.961280E-01    0.172370        0.568802    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23167617     iterations=    15 aa    -0.378983       -0.891549        0.243797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35563571     iterations=     8 aa      1.78939       -0.422717       -0.492057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72855807     iterations=    11 aa     -2.30023        0.945507        -1.50746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54932084     iterations=     8 aa     -2.39282         1.75293        0.649273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64321727     iterations=     9 aa      2.30621        0.875025        0.740343    
guidesymopt> BEST orientation guidesym value     -21.23167617     for aa    -0.3789827482       -0.8915491549        0.2437969001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4397963     RMS=    0.7041711748E-02
guidesymcheck> mean and sd:         0.4565263322        0.3398124430 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4521941646        0.3633787538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9709100869        2.6482468931       -3.9098844088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21584 E=    -119.709757231520     steps=   88 RMS= 0.71410E-02 Markov E=    -120.439796266510     t=     1320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21585 E=    -120.235703602340     steps=  100 RMS= 0.69888E-02 Markov E=    -120.439796266510     t=     1320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21586 E=    -119.894289481322     steps=  107 RMS= 0.72065E-02 Markov E=    -120.439796266510     t=     1320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21587 E=    -119.774454143968     steps=   61 RMS= 0.72957E-02 Markov E=    -120.439796266510     t=     1320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21588 E=    -119.948552564275     steps=   78 RMS= 0.73164E-02 Markov E=    -120.439796266510     t=     1320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21589 E=    -119.241786064375     steps=  118 RMS= 0.73583E-02 Markov E=    -120.439796266510     t=     1320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21590 E=    -119.279917810888     steps=   74 RMS= 0.72626E-02 Markov E=    -120.439796266510     t=     1320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21591 E=    -119.837113645281     steps=  150 RMS= 0.79479E-02 Markov E=    -120.439796266510     t=     1320.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21592 E=    -120.509443614386     steps=   71 RMS= 0.67015E-02 Markov E=    -120.439796266510     t=     1320.6
guidesymopt> initial guidesym value for identity orientation=    -20.44691028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28796801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67269539     iterations=    10 aa    -0.884865        -1.65667         1.69033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58424778     iterations=    16 aa      2.90615       -0.637862       -0.682049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49150716     iterations=     9 aa     -1.83430        0.136360         2.04148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60763630     iterations=     9 aa      2.13770       -0.240795       -0.501519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95534124     iterations=    21 aa    -0.579707       -0.966665        -2.19324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71535161     iterations=     7 aa     -1.09277         2.13020       -0.802806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49150716     iterations=     9 aa    -0.490794        -1.68980       -0.694456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67723469     iterations=     8 aa     0.287642        0.717344         1.35079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12128554     iterations=    10 aa      1.26010         1.26377         2.42545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95534124     iterations=    14 aa     -2.35357        0.362316        0.787142    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28796801     iterations=     9 aa     -2.32105         1.49392         1.44934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12986652     iterations=    13 aa      1.20024        -1.83213       -0.231334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89383935     iterations=    17 aa     0.540209        0.931611        0.154891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40188181     iterations=     9 aa    -0.934042        -1.12210         1.26212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77835414     iterations=    12 aa     0.878392        0.631083        0.273165E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12986652     iterations=    12 aa     -1.11111       -0.364786         2.00420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60763630     iterations=    17 aa    -0.243265        -1.20943         1.89877    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28796801     iterations=    12 aa     0.769514         2.04191        0.211654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54362678     iterations=     9 aa      1.18661        -1.45139         1.12630    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28796801     iterations=     7 aa      1.86828         1.20103       -0.510918    
guidesymopt> BEST orientation guidesym value     -21.28796801     for aa    -0.7673197705       -0.6185469656       -0.6367267481     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5094436     RMS=    0.6701548419E-02
guidesymcheck> mean and sd:         0.4568926851        0.3460243484 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4468016514        0.3452214039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6660876289        2.6471511672       -3.9939158882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21593 E=    -119.267678776855     steps=  138 RMS= 0.74917E-02 Markov E=    -120.509443614386     t=     1320.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21594 E=    -120.332310422836     steps=  117 RMS= 0.67695E-02 Markov E=    -120.509443614386     t=     1320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21595 E=    -120.509438492041     steps=   80 RMS= 0.71522E-02 Markov E=    -120.509443614386     t=     1320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21596 E=    -119.989104115286     steps=   93 RMS= 0.60560E-02 Markov E=    -120.509438492041     t=     1320.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21597 E=    -120.091129071532     steps=  122 RMS= 0.77385E-02 Markov E=    -120.509438492041     t=     1321.0
guidesymopt> initial guidesym value for identity orientation=    -20.46479122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63885458    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74476163     iterations=     8 aa      1.01966        0.693081        -2.51031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14171821     iterations=     9 aa     0.614446        0.287934        -2.11518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38701435     iterations=     8 aa     -1.48720       -0.736315       -0.246650    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74476163     iterations=    20 aa     0.827844        -2.08489       -0.295845E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68709002     iterations=     9 aa     0.904678       -0.102898         1.18388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38108362     iterations=    12 aa     0.477179        0.382634         2.65147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41554931     iterations=     9 aa      2.12173       -0.140563        -1.75154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45702200     iterations=     6 aa      1.60150        -1.11014         1.30307    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74476163     iterations=     9 aa     0.525268        -2.18726       -0.183112    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77170960     iterations=     8 aa     -1.79779       -0.943428       -0.471192E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92306693     iterations=    10 aa    -0.897597        0.445665        0.669898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68709002     iterations=    11 aa     -2.24085        0.654770        0.473362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41554931     iterations=    13 aa     -1.59302       -0.366903        -1.57468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38701435     iterations=     6 aa      1.35885        -1.49331        -2.17889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62032128     iterations=    10 aa      2.99820         1.16194       -0.983041E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68709002     iterations=    12 aa     -2.39476        0.104644        0.704668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69754612     iterations=    19 aa     -2.28625        0.581953E-01   -0.193015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50616581     iterations=    11 aa     -2.03745        -1.05043         1.01779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47607856     iterations=    13 aa     0.130297        -2.43794         1.94649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35573453     iterations=     9 aa     -1.60816        -1.87877        -1.94868    
guidesymopt> BEST orientation guidesym value     -20.92306693     for aa    -0.8975973626        0.4456646302        0.6698980915     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0911291     RMS=    0.7738464988E-02
guidesymcheck> mean and sd:         0.4647700765        0.3098933199 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4775827780        0.3280219876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4963546242        1.5111970187       -3.7752650877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21598 E=    -120.179817821240     steps=  105 RMS= 0.58727E-02 Markov E=    -120.091129071532     t=     1321.1
guidesymopt> initial guidesym value for identity orientation=    -20.73030419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28362836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03272449     iterations=    13 aa     -1.87337         1.16555        -1.15215    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28362836     iterations=    18 aa      2.18709       -0.373179        0.758298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51139507     iterations=    10 aa      1.23815        0.425805        -2.00775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28362836     iterations=    12 aa     -1.18334       -0.739536         2.44352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48588343     iterations=    15 aa    -0.167909       -0.476511         3.04773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17659453     iterations=     8 aa    -0.967282       -0.257700       -0.755705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24594783     iterations=    11 aa    -0.263246E-03    0.921525         1.25152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66496463     iterations=     9 aa     -1.09814        -2.44156         1.32093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24594783     iterations=    24 aa     -1.87508        -1.33457       -0.293476    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28362836     iterations=    21 aa      1.20573        -1.74830       -0.169739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17659453     iterations=    15 aa    -0.603750       -0.776324        0.436924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10589485     iterations=    12 aa      2.14922        -1.48921        -1.54480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05825202     iterations=    15 aa     0.985348       -0.416790        0.675576    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28362836     iterations=    12 aa     0.407360         1.16366        -1.94183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03272449     iterations=    12 aa     -1.37633        -1.50546        0.570505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62701081     iterations=     7 aa      1.38607        0.757425        0.821548    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28362836     iterations=    25 aa     0.577377         1.15735        -2.15662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.24594783     iterations=    11 aa    -0.323371        0.954705         1.85076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05825202     iterations=    12 aa    -0.821403         1.96705       -0.481400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75013689     iterations=    12 aa    -0.751888        0.449216       -0.185943    
guidesymopt> BEST orientation guidesym value     -21.28362836     for aa     0.5773765120         1.157353404        -2.156624160     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1798178     RMS=    0.5872735629E-02
guidesymcheck> mean and sd:         0.4144181259        0.3164081032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.3902963125        1.3902963125       -3.3538668616
guidesymcheck> mean and sd:         0.4215717592        0.3136582746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3638526981        1.4640538915       -3.8180802506
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21599 E=    -119.714236588232     steps=  139 RMS= 0.69283E-02 Markov E=    -120.179817821240     t=     1321.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21600 E=    -120.319412326536     steps=   52 RMS= 0.70347E-02 Markov E=    -120.179817821240     t=     1321.2
guidesymopt> initial guidesym value for identity orientation=    -20.52129056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15678391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46010382     iterations=    10 aa      1.48003        0.577512        0.354084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59700616     iterations=    14 aa     -2.94582        0.199895        0.242615E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55248921     iterations=    12 aa     -1.08288        0.123923       -0.550758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61176793     iterations=     7 aa     0.879907        0.510494         1.47517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68016502     iterations=    10 aa    -0.131234         1.32696        -1.75029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92278873     iterations=    14 aa      1.03991       -0.357044        -2.36919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04622700     iterations=    10 aa      2.26149       -0.737317        -1.08968    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18315025     iterations=    14 aa    -0.725258        -2.28757        -1.13758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69893493     iterations=     9 aa     -2.18230       -0.990001        0.908517E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92278873     iterations=    20 aa    -0.453959        -2.30011        0.431159    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04142307     iterations=    18 aa      1.79607         1.05975       -0.408932    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59456471     iterations=     8 aa     -2.06275        0.353639        -1.73191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91866828     iterations=     9 aa      1.15221       -0.377618        -1.19917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51645902     iterations=     8 aa     0.725188         1.68816         1.82196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46010382     iterations=    13 aa    -0.110090E-01    -2.07493         2.06544    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18315025     iterations=    14 aa     -1.17858       -0.534409         2.24775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59700616     iterations=     9 aa     0.176657       -0.738212E-01   -0.481639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68313364     iterations=    11 aa     -1.59971        -1.19961        -1.47181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47218042     iterations=     9 aa     0.702174        -1.08527         1.50548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15678391     iterations=    20 aa     0.996208       -0.340485        0.787937    
guidesymopt> BEST orientation guidesym value     -21.18315025     for aa     -1.178575419       -0.5344087985         2.247748169     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3194123     RMS=    0.7034712444E-02
guidesymcheck> mean and sd:         0.4639901913        0.3534826675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4613839166        0.3767218610 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.2287279128        3.6486124478       -3.7003621211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21601 E=    -119.108760045077     steps=  124 RMS= 0.70071E-02 Markov E=    -120.319412326536     t=     1321.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21602 E=    -120.320827585765     steps=  101 RMS= 0.41408E-02 Markov E=    -120.319412326536     t=     1321.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21603 E=    -119.831532698511     steps=  109 RMS= 0.70518E-02 Markov E=    -120.320827585765     t=     1321.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21604 E=    -120.320153221269     steps=   56 RMS= 0.70154E-02 Markov E=    -120.320827585765     t=     1321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21605 E=    -119.784083960788     steps=  163 RMS= 0.71534E-02 Markov E=    -120.320153221269     t=     1321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21606 E=    -119.193817993188     steps=  125 RMS= 0.70462E-02 Markov E=    -120.320153221269     t=     1321.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21607 E=    -119.874441849444     steps=  109 RMS= 0.66094E-02 Markov E=    -120.320153221269     t=     1321.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21608 E=    -119.972314147802     steps=   79 RMS= 0.73149E-02 Markov E=    -120.320153221269     t=     1321.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21609 E=    -119.180928276716     steps=   82 RMS= 0.62997E-02 Markov E=    -120.320153221269     t=     1321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21610 E=    -120.320352688519     steps=   66 RMS= 0.46404E-02 Markov E=    -120.320153221269     t=     1321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21611 E=    -119.190434396372     steps=   96 RMS= 0.64747E-02 Markov E=    -120.320352688519     t=     1321.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21612 E=    -118.872803369445     steps=  100 RMS= 0.75347E-02 Markov E=    -120.320352688519     t=     1321.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21613 E=    -119.644546294534     steps=  118 RMS= 0.71716E-02 Markov E=    -120.320352688519     t=     1322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21614 E=    -120.560881007446     steps=  146 RMS= 0.71570E-02 Markov E=    -120.320352688519     t=     1322.1
guidesymopt> initial guidesym value for identity orientation=    -20.63447919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18258411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80066539     iterations=    11 aa     0.419286         1.13987         1.08093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78015393     iterations=     7 aa     -1.01812        -2.31129        -1.85838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74519776     iterations=    11 aa      2.47583       -0.228317         1.03666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71793495     iterations=    10 aa      3.31748       -0.465641       -0.148623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82335821     iterations=    19 aa      1.29344        -1.79819       -0.387994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50726779     iterations=     8 aa     0.327874        0.175093        -1.06390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39879215     iterations=    19 aa      2.14723         1.97151        0.443119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54095534     iterations=    10 aa     0.334197         1.67608         2.05606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74519776     iterations=    13 aa    -0.795963        0.514008         1.03064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74519776     iterations=    11 aa     0.423966        0.927029        -1.60998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07472433     iterations=    10 aa     0.327309        -1.18129         2.05096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80496547     iterations=    14 aa      1.61115       -0.466099        0.851441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66916697     iterations=     9 aa      2.09062       -0.582020       -0.570434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73295812     iterations=    11 aa     0.350152         1.08513        0.434254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61761755     iterations=     9 aa     -1.31158        0.655137         1.54461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46937482     iterations=    13 aa      1.36263        0.774177       -0.989574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74238166     iterations=     7 aa    -0.858330E-01   -0.213288E-01    -1.90705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75570557     iterations=     8 aa     -1.27744       -0.858834        -1.85078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75570557     iterations=    10 aa     -1.84453       -0.261266        -2.50435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07472433     iterations=    18 aa    -0.518036       -0.869430        0.607432    
guidesymopt> BEST orientation guidesym value     -21.18258411     for aa     0.8571509768       -0.4223956427        0.6842658240     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5608810     RMS=    0.7156987001E-02
guidesymcheck> mean and sd:         0.4413166184        0.3068660819 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240335929        0.2724174142 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21615 E=    -119.492144601254     steps=   67 RMS= 0.65549E-02 Markov E=    -120.560881007446     t=     1322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21616 E=    -120.353043233547     steps=   86 RMS= 0.69047E-02 Markov E=    -120.560881007446     t=     1322.2
guidesymopt> initial guidesym value for identity orientation=    -20.72000390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22140294    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68159022     iterations=    22 aa      1.06344       -0.963209       -0.815894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80781018     iterations=    11 aa     0.807237E-01   -0.448754E-01     2.82006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57526400     iterations=    15 aa    -0.911573         1.99267         2.31821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.19849907     iterations=    12 aa      1.62611        -2.28314        -1.57395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72626441     iterations=     7 aa     -1.00337       -0.235399        0.144789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63880310     iterations=     9 aa      1.33627        -1.11573         2.16989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19849907     iterations=    13 aa      1.96774        0.830210       -0.348698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19849907     iterations=    15 aa      1.13828         1.81073        0.374444    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22140294     iterations=    10 aa     -2.28091        0.482485        0.699884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59465825     iterations=    14 aa      1.43999         2.19776        0.441853E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74630505     iterations=    18 aa      1.87868        0.779650         1.06711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49786260     iterations=    14 aa     0.631133        0.584764        -2.81072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07090745     iterations=    17 aa    -0.324232         1.09847       -0.851936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81453067     iterations=     9 aa      1.23819       -0.324502        -1.52797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66082260     iterations=     8 aa     0.927333         1.08442         1.01920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19849907     iterations=    13 aa      2.22398       -0.871475        -1.17782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68159022     iterations=    14 aa     -1.17864         1.42536       -0.911231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68159022     iterations=    12 aa      1.29241       -0.508972       -0.218175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58154806     iterations=    13 aa      2.39438       -0.489293         2.22805    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22140294     iterations=    14 aa     0.637391       -0.649220        0.140415    
guidesymopt> BEST orientation guidesym value     -21.22140294     for aa      1.090644084        0.5622910221         2.448171003     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3530432     RMS=    0.6904696854E-02
guidesymcheck> mean and sd:         0.4623322425        0.3470903442 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384938228        0.2977082665 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21617 E=    -120.318743739597     steps=   89 RMS= 0.57470E-02 Markov E=    -120.353043233547     t=     1322.3
guidesymopt> initial guidesym value for identity orientation=    -20.67802254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20081447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66338130     iterations=     9 aa    -0.221854        -1.90440        -2.27125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88725219     iterations=    15 aa     -1.28637        -1.82534        0.215662    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20081447     iterations=    11 aa      1.08959        0.264849         2.04757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71050246     iterations=     8 aa    -0.226635        0.656187       -0.438353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74113939     iterations=    11 aa     -1.22099        -1.45426        0.624367    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20081447     iterations=     6 aa     -2.43722       -0.269902         1.00915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92519064     iterations=    13 aa     -1.06495        0.194231E-01    -1.23863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98781923     iterations=     5 aa     0.752476E-01     1.04173        -1.52054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89617725     iterations=     8 aa     0.479151       -0.921089        -1.54885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41842866     iterations=     8 aa     -1.29420         1.48042        -1.76104    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20081447     iterations=    20 aa     -1.14404       -0.855316        -2.89745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98781923     iterations=     7 aa     -1.09166       -0.298218         1.97599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69138787     iterations=    12 aa    -0.871194       -0.548033        0.602049    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20081447     iterations=    15 aa      1.02870       -0.244639E-01     1.57761    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20081447     iterations=    23 aa      2.11987         1.83198        -1.37926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73357091     iterations=     7 aa      1.44137       -0.846892        -2.58286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98781923     iterations=     9 aa     -1.01272        0.950731E-01     1.32918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89617725     iterations=     6 aa     0.103855         2.65233        -1.29760    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20081447     iterations=    18 aa    -0.702942       -0.989727        -2.38146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54010337     iterations=     8 aa      1.28802         1.62789        -1.47711    
guidesymopt> BEST orientation guidesym value     -21.20081447     for aa    -0.7029416556       -0.9897269001        -2.381461665     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3187437     RMS=    0.5746986184E-02
guidesymcheck> mean and sd:         0.4546189152        0.3295706283 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348406809        0.2979959706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3337845889        1.4826434349       -2.9123690841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21618 E=    -120.172149492867     steps=   84 RMS= 0.64699E-02 Markov E=    -120.318743739597     t=     1322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21619 E=    -120.317832158929     steps=  213 RMS= 0.75538E-02 Markov E=    -120.318743739597     t=     1322.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21620 E=    -119.003245377767     steps=  135 RMS= 0.72712E-02 Markov E=    -120.317832158929     t=     1322.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21621 E=    -119.029287034641     steps=  131 RMS= 0.69721E-02 Markov E=    -120.317832158929     t=     1322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21622 E=    -120.317119353054     steps=   88 RMS= 0.79729E-02 Markov E=    -120.317832158929     t=     1322.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21623 E=    -119.995932584745     steps=  122 RMS= 0.58316E-02 Markov E=    -120.317119353054     t=     1322.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21624 E=    -119.067399496651     steps=  268 RMS= 0.74844E-02 Markov E=    -120.317119353054     t=     1322.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21625 E=    -120.561310990569     steps=   83 RMS= 0.60354E-02 Markov E=    -120.317119353054     t=     1323.0
guidesymopt> initial guidesym value for identity orientation=    -20.69297088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22910731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63502916     iterations=    11 aa     0.897228        0.193969         2.71541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78290104     iterations=    16 aa     -1.22204       -0.904639        -1.76326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.08519078     iterations=     9 aa     0.536902        0.675267       -0.110874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65237926     iterations=    11 aa     -1.57956        -1.03298         1.18726    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22910731     iterations=    10 aa     0.839653E-01   -0.989283        -1.22865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54971923     iterations=    13 aa      2.16889       -0.134932        -1.56442    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22910731     iterations=    16 aa     0.893185         2.34124        -1.12214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05471775     iterations=    14 aa    -0.302511         1.06178       -0.878648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74279743     iterations=    15 aa     -1.28193        -1.56634        0.367817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84850194     iterations=    11 aa     -1.13293         1.02690         2.39910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05471775     iterations=    25 aa      2.20664         1.13984         1.40186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84850194     iterations=    12 aa      1.35066       -0.127738        -1.93060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79598628     iterations=     7 aa      2.23498        -2.24282       -0.112196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84850194     iterations=    18 aa     -2.33468        0.884019        -1.53578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65237926     iterations=     8 aa      1.39456       -0.245987        0.120363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80816292     iterations=     9 aa    -0.411270        -1.80629        -1.40408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80816292     iterations=     7 aa    -0.696524E-01    -1.77334        -1.14529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84850194     iterations=    21 aa     -1.81344        -1.01604       -0.624401    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22910731     iterations=    10 aa      1.23423         2.26913        -1.22210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05471775     iterations=     9 aa      2.06278         1.62218         1.53748    
guidesymopt> BEST orientation guidesym value     -21.22910731     for aa    -0.9136269672E-01    -1.031504006        -1.543500708     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5613110     RMS=    0.6035363936E-02
guidesymcheck> mean and sd:         0.4496141845        0.3250638834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4138843169        0.2616418367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21626 E=    -119.972039217765     steps=   78 RMS= 0.74712E-02 Markov E=    -120.561310990569     t=     1323.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21627 E=    -119.559044225133     steps=   68 RMS= 0.56957E-02 Markov E=    -120.561310990569     t=     1323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21628 E=    -119.135488646997     steps=  154 RMS= 0.68631E-02 Markov E=    -120.561310990569     t=     1323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21629 E=    -120.129701764376     steps=  102 RMS= 0.56824E-02 Markov E=    -120.561310990569     t=     1323.2
guidesymopt> initial guidesym value for identity orientation=    -20.56267015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18684558    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18684558     iterations=    15 aa      1.06702        0.518019         2.28223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10731985     iterations=     9 aa     -2.32848       -0.615143       -0.720914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10602651     iterations=    15 aa     0.913243        -1.07192         2.46575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10732582     iterations=    12 aa      2.27532       -0.158500       -0.887436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72943222     iterations=    11 aa    -0.227288         2.14857        -1.85041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41469866     iterations=     9 aa     0.702168        -2.03810        -1.60001    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18684558     iterations=    11 aa     0.903812       -0.296973        0.894731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49090539     iterations=    19 aa    -0.215642         2.09966         2.16658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10732582     iterations=    23 aa      1.23647        -1.07782         2.95667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75067620     iterations=    12 aa     -1.81223       -0.106804       -0.120560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56825054     iterations=    33 aa      2.33588       -0.891711       -0.453137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63353771     iterations=     9 aa      1.14818        0.840447E-01   -0.214827    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10732582     iterations=     6 aa    -0.543716         2.35329         1.17124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64086334     iterations=     6 aa     -1.34482         1.17400         1.14846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68695589     iterations=     7 aa     0.273614        -1.19762        0.232115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10731985     iterations=    16 aa     -1.27632        0.608828         3.09573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10731985     iterations=    16 aa     0.327991        0.788811        0.365763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10602651     iterations=    20 aa      2.34545       -0.692582        -1.26467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54499055     iterations=     7 aa      1.75321        -1.82288       -0.468916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69749841     iterations=    12 aa     -1.40472        0.479306         1.75104    
guidesymopt> BEST orientation guidesym value     -21.18684558     for aa     0.9038123660       -0.2969727139        0.8947311227     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1297018     RMS=    0.5682354930E-02
guidesymcheck> mean and sd:         0.4320079164        0.2947711602 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5437693450        1.5437693450       -3.6690800250
guidesymcheck> mean and sd:         0.4159184450        0.2605576990 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4169346521        1.4474584244       -2.9654044526
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21630 E=    -118.413969441005     steps=  128 RMS= 0.67598E-02 Markov E=    -120.129701764376     t=     1323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21631 E=    -120.018713865366     steps=   71 RMS= 0.70909E-02 Markov E=    -120.129701764376     t=     1323.4
guidesymopt> initial guidesym value for identity orientation=    -20.44519159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28777115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16457546     iterations=    34 aa      2.29681        0.886467         1.23918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68480688     iterations=    14 aa      1.01989       -0.952276       -0.263287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75145982     iterations=     9 aa     -1.54932        0.745858        -2.18626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83589612     iterations=     9 aa    -0.785419       -0.110517        -1.30054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16457546     iterations=    13 aa    -0.563752        0.836832       -0.338175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83589612     iterations=    10 aa      2.57546       -0.489957       -0.855434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71317929     iterations=    13 aa     0.649036        0.981027       -0.362467E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28777115     iterations=    15 aa     -1.60989         1.51842        0.411148E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79045161     iterations=     7 aa    -0.784335       -0.809770         1.00847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71317929     iterations=    13 aa     0.174478        -2.05706        0.831514    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28777115     iterations=    21 aa    -0.211428        -1.06133        -1.78685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66002099     iterations=     9 aa     0.979679E-01    -1.83540        0.137718    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28777115     iterations=     9 aa    -0.853243        -1.02452        -2.64825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65520150     iterations=    10 aa     -2.05594        0.296383         1.91242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64770033     iterations=     7 aa     0.780144         1.24109         1.43373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93012309     iterations=    11 aa     -2.55877        0.492723        -1.05565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80695019     iterations=    13 aa      1.04174        -1.13030        -2.49235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93012309     iterations=     6 aa    -0.688841        -2.22350        0.312102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16457546     iterations=    16 aa    -0.926786        -2.28222        -1.24099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48320259     iterations=    13 aa      1.15406        -2.67648        0.223811    
guidesymopt> BEST orientation guidesym value     -21.28777115     for aa    -0.2114277121        -1.061326032        -1.786847913     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0187139     RMS=    0.7090945072E-02
guidesymcheck> mean and sd:         0.4128122809        0.2973439887 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.3176989740        1.3176989740       -3.0309805365
      22        1.6077386612        1.6077386612       -3.7009548119
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21632 E=     -118.4336354794 steps=   81 RMS= 0.67136E-02                               t=     1323.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21633 E=     -118.9500794478 steps=   49 RMS= 0.53339E-02                               t=     1323.5
guidesymcheck> mean and sd:         0.4105407732        0.2859288751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4597703338        1.5107586438       -2.9546560572
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21634 E=    -119.813565246082     steps=  106 RMS= 0.78139E-02 Markov E=    -120.018713865366     t=     1323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21635 E=    -120.093667525106     steps=   93 RMS= 0.59133E-02 Markov E=    -120.018713865366     t=     1323.6
guidesymopt> initial guidesym value for identity orientation=    -20.34799210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15723844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60802062     iterations=     8 aa     -1.40600         1.56291         1.02081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14985174     iterations=    12 aa    -0.823830        0.667963        0.192628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58093479     iterations=     9 aa     0.903612         1.51868       -0.293560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34522362     iterations=     9 aa     0.688140        -1.79351         2.47549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14985174     iterations=     7 aa    -0.358574         1.03163       -0.809464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49477249     iterations=     7 aa    -0.102655       -0.697026         2.82575    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15723844     iterations=    10 aa     -1.81196         1.26320        0.108566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09085159     iterations=    15 aa     -1.01006       -0.147111        -1.26465    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71037579     iterations=     9 aa     -2.87638       -0.305078       -0.281767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85679499     iterations=    17 aa     0.512484        -2.36558        0.733969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80059002     iterations=     9 aa      1.45762       -0.550313       -0.327201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97955121     iterations=    13 aa     0.761893         1.18828        -1.13523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87225784     iterations=    14 aa    -0.749889         1.59169        0.417709    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15723844     iterations=    11 aa     0.761081       -0.544786        0.157576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11178289     iterations=     9 aa     0.174940         2.36516        0.843052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71289019     iterations=     8 aa     0.113025         1.20069         1.20562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14985174     iterations=    14 aa      2.08562         1.53520         1.49851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14985174     iterations=    10 aa    -0.687070        0.806828       -0.140477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49025290     iterations=    10 aa    -0.651580        -2.61307       -0.974266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09085159     iterations=    16 aa      1.81330         1.25649       -0.253829    
guidesymopt> BEST orientation guidesym value     -21.15723844     for aa    -0.9381582724E-02    -1.056164796        -1.603830579     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0936675     RMS=    0.5913302893E-02
guidesymcheck> mean and sd:         0.4549019699        0.3171738113 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5889691184        1.5889691184       -3.4915970425
guidesymcheck> mean and sd:         0.4632326137        0.3346198050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.9574185092        2.2440400886       -3.4836000243
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21636 E=    -119.878607529166     steps=  115 RMS= 0.62717E-02 Markov E=    -120.093667525106     t=     1323.7
guidesymopt> initial guidesym value for identity orientation=    -20.75226223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81543102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83569426     iterations=    14 aa    -0.120829         1.81303       -0.357751    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29305105     iterations=    20 aa    -0.985985        0.288433        0.778129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.19323608     iterations=    13 aa    -0.418927       -0.968947        -2.01197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92472320     iterations=    10 aa     -2.57808         1.20542        -1.20259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81543102     iterations=     7 aa      3.07318        0.317110        0.351610E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15971926     iterations=     7 aa      2.24139         1.84949        0.583277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95873215     iterations=    16 aa    -0.394074         1.51654         2.50909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19323608     iterations=     7 aa     0.165730       -0.889292       -0.925606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57890575     iterations=    10 aa     -1.83546         1.70420       -0.656495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64530543     iterations=    17 aa      3.18351        0.857397       -0.633726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44964700     iterations=    11 aa      1.68915         2.21214        0.188999    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29305105     iterations=    18 aa      1.99815       -0.834705        0.365692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57800838     iterations=    12 aa      1.96339       -0.107468         2.42994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92472320     iterations=     8 aa      1.97037        -1.87944         1.11509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07876154     iterations=    11 aa    -0.413225        0.921250         2.38397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67028191     iterations=    12 aa     0.853990        -1.24086       -0.530602    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.46112292     iterations=     8 aa     0.356444         2.17642        0.825403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29305105     iterations=    16 aa     0.483749         1.18949        -2.23159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.29305105     iterations=     9 aa    -0.745228        0.664877       -0.329386E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29305105     iterations=    11 aa      2.20741         1.12935         1.25220    
guidesymopt> BEST orientation guidesym value     -21.46112292     for aa     0.3564436306         2.176420821        0.8254031999     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8786075     RMS=    0.6271712390E-02
guidesymcheck> mean and sd:         0.4123262092        0.3157288004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7226116563        1.7226116563       -3.8640034123
guidesymcheck> mean and sd:         0.4156818817        0.3041659721 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21637 E=    -119.500977281440     steps=   68 RMS= 0.64206E-02 Markov E=    -119.878607529166     t=     1323.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21638 E=    -119.801579737997     steps=   55 RMS= 0.72907E-02 Markov E=    -119.878607529166     t=     1323.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21639 E=    -118.958566446371     steps=  134 RMS= 0.73079E-02 Markov E=    -119.878607529166     t=     1323.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21640 E=    -120.072189197735     steps=   86 RMS= 0.77546E-02 Markov E=    -119.878607529166     t=     1324.0
guidesymopt> initial guidesym value for identity orientation=    -20.69682428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71809106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69974909     iterations=     9 aa      2.08776        -1.51962         1.43357    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86851366     iterations=     6 aa      1.21335        0.591645         2.21923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49068430     iterations=    13 aa     -2.31713        -1.45394       -0.258161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58893368     iterations=    14 aa     0.411025        -1.87078        0.257880    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29332204     iterations=    14 aa     -1.04253       -0.175863        -1.00403    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29332204     iterations=     9 aa      2.28405       -0.536072        -1.05205    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29332204     iterations=    26 aa     -1.13664        0.392870        -1.89242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91229087     iterations=    22 aa     0.269970        0.753706        0.305320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42419671     iterations=     9 aa    -0.652054         1.40429         1.31217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64880489     iterations=     8 aa      1.14537       -0.950513       -0.131450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69974909     iterations=    12 aa     0.598549        0.843829       -0.326988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52813674     iterations=    14 aa      1.02979         1.24370        -1.40538    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29332204     iterations=    10 aa      2.28446       -0.343906       -0.972393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59700310     iterations=     6 aa      1.69478       -0.472392        -1.94196    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33326159     iterations=    16 aa    -0.329913        0.962143        -1.05001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29332204     iterations=    11 aa     0.160588         2.27025        0.884465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97210148     iterations=    12 aa     -1.93707       -0.597609       -0.935233E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33326159     iterations=    15 aa    -0.583269        -2.41387        -1.18323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61013848     iterations=     9 aa     -1.09615        0.889898         1.31746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71809106     iterations=     9 aa    -0.200400E-01    0.306056E-01   -0.393520    
guidesymopt> BEST orientation guidesym value     -21.33326159     for aa    -0.5832690503        -2.413868187        -1.183232570     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0721892     RMS=    0.7754552828E-02
guidesymcheck> mean and sd:         0.4389645612        0.3812208876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7396935383        1.7396935383       -3.6906995651
guidesymcheck> mean and sd:         0.3963020828        0.2840609268 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21641 E=    -118.187560115149     steps=  173 RMS= 0.70256E-02 Markov E=    -120.072189197735     t=     1324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21642 E=    -119.518831160264     steps=  101 RMS= 0.66652E-02 Markov E=    -120.072189197735     t=     1324.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21643 E=    -119.563134380490     steps=   94 RMS= 0.63437E-02 Markov E=    -120.072189197735     t=     1324.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21644 E=    -118.687460194089     steps=   84 RMS= 0.54500E-02 Markov E=    -120.072189197735     t=     1324.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21645 E=    -120.282265935929     steps=   68 RMS= 0.73057E-02 Markov E=    -120.072189197735     t=     1324.3
guidesymopt> initial guidesym value for identity orientation=    -20.61009943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64251973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42487442     iterations=     9 aa    -0.626144       -0.685978        -1.24496    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89505714     iterations=     8 aa     -1.27447         2.05462       -0.582216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60936920     iterations=    10 aa    -0.710626        -1.55471       -0.924058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74817359     iterations=    12 aa    -0.793757        -1.23618        -1.37784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58230230     iterations=     8 aa      1.21393        0.967137        -1.66091    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91159395     iterations=    18 aa      1.46174        -2.44250         1.01041    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25898973     iterations=     6 aa     -1.16282        0.593660        -2.13336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08610040     iterations=    14 aa     0.977071       -0.860846E-01     1.44571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91468983     iterations=     8 aa     0.905396        0.894498E-01    -1.82339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66049527     iterations=     7 aa    -0.460166         1.69962        -1.04991    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40865800     iterations=     8 aa    -0.997001       -0.872279         2.46841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08610040     iterations=    13 aa     -1.94433         1.18050        0.342760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58230230     iterations=    16 aa    -0.747428         1.15886        0.784672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74817359     iterations=    13 aa      1.20368         1.60509        -1.22815    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.40865800     iterations=    14 aa    -0.614620        -2.41512        -1.20377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59448766     iterations=     7 aa     0.362778       -0.456753E-01     1.25794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25898973     iterations=    13 aa     0.984020        -1.17319         2.68331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01778595     iterations=     7 aa      1.90798        -1.98136         1.47337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74817359     iterations=     8 aa      1.64233       -0.182412         1.97149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51260271     iterations=     7 aa      1.03525        -1.58004        -2.29499    
guidesymopt> BEST orientation guidesym value     -21.40865800     for aa    -0.6146203998        -2.415120151        -1.203765051     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2822659     RMS=    0.7305708068E-02
guidesymcheck> mean and sd:         0.4214118097        0.3691619967 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.6336038064        1.6336038064       -3.7491626034
      17        1.6934528697        1.6934528697       -3.2202631174
guidesymcheck> suggest replacing atom       17 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21646 E=     -120.2831307026 steps=   78 RMS= 0.69075E-02                               t=     1324.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21647 E=     -119.7884535185 steps=   88 RMS= 0.60677E-02                               t=     1324.4
guidesymcheck> mean and sd:         0.3905184711        0.2954745704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.2797334033        1.8504981369       -3.3252978187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21648 E=    -119.662266501718     steps=  120 RMS= 0.60076E-02 Markov E=    -120.282265935929     t=     1324.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21649 E=    -120.399882091602     steps=   86 RMS= 0.66375E-02 Markov E=    -120.282265935929     t=     1324.6
guidesymopt> initial guidesym value for identity orientation=    -20.53539614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55277656    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88002416     iterations=    15 aa     0.168948        -2.30252        0.959095    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88002416     iterations=     8 aa      1.38074        -2.18077         1.38354    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25532937     iterations=    21 aa      1.77103        -1.25826        0.692612E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44005738     iterations=     9 aa     -1.21502       -0.580829        -1.53078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61055645     iterations=     8 aa      1.22738        0.764087       -0.616974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81248838     iterations=    10 aa     0.407092        -2.43517        0.654510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44655998     iterations=    12 aa      1.12222         2.42303        0.784534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44005738     iterations=    12 aa      2.31958        0.219504        -1.49773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16614112     iterations=     9 aa    -0.429474         2.32347         1.13609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63673059     iterations=    19 aa     -1.15561        -1.18528        -1.87134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37972182     iterations=    13 aa     0.877029E-01     2.27293        0.206234E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29256701     iterations=     8 aa     -1.27423        0.397538         1.60008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88002416     iterations=     9 aa     -1.69685        -1.30474       -0.154266    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25532937     iterations=    21 aa      2.29181        0.679332         1.03643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45809297     iterations=     6 aa    -0.137494        0.556806       -0.873131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37841401     iterations=     6 aa    -0.706568         1.17029        -2.07223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61337762     iterations=     9 aa     0.613875        -1.80719        -2.10446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16614112     iterations=    15 aa      1.68869         1.27511       -0.103069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62621090     iterations=     7 aa     -1.43867        0.832499        0.127877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89158694     iterations=    13 aa      1.10378       -0.267874         1.03641    
guidesymopt> BEST orientation guidesym value     -21.25532937     for aa      2.291807641        0.6793317280         1.036434787     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3998821     RMS=    0.6637500805E-02
guidesymcheck> mean and sd:         0.4362344679        0.3752934484 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.6114950967        1.6114950967       -3.7286333860
      21        1.6184465026        1.6184465026       -3.6505422362
guidesymcheck> suggest replacing atom       21 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21650 E=     -120.4013259424 steps=   61 RMS= 0.60230E-02                               t=     1324.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21651 E=     -119.2215961580 steps=  132 RMS= 0.56356E-02                               t=     1324.7
guidesymcheck> mean and sd:         0.4078498733        0.3146747533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4265391016        2.0403336824       -3.1783733949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21652 E=    -118.936312981457     steps=  126 RMS= 0.60978E-02 Markov E=    -120.399882091602     t=     1324.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21653 E=    -119.965461931591     steps=   75 RMS= 0.65553E-02 Markov E=    -120.399882091602     t=     1324.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21654 E=    -118.547024489644     steps=  105 RMS= 0.68548E-02 Markov E=    -120.399882091602     t=     1324.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21655 E=    -120.094616246137     steps=  136 RMS= 0.79301E-02 Markov E=    -120.399882091602     t=     1325.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21656 E=    -120.306727100552     steps=   88 RMS= 0.61607E-02 Markov E=    -120.399882091602     t=     1325.0
guidesymopt> initial guidesym value for identity orientation=    -20.31756349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33379059    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50522436     iterations=     5 aa     -1.50742        0.344313       -0.199524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30366944     iterations=     7 aa     0.215649E-01     1.61356         1.72799    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76487485     iterations=     7 aa     0.188514         1.20090         1.68817    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76555233     iterations=     8 aa     -1.07045         1.12949        -2.67402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36640930     iterations=    17 aa     0.602163E-01   -0.419774        -1.28266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33314381     iterations=     7 aa     0.291390        0.265033         3.06643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47024351     iterations=     9 aa      1.07885         1.66973        -1.16937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54213296     iterations=    13 aa     0.600592        -1.82250        -2.08414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36640930     iterations=    10 aa    -0.361590       -0.452883        -2.87947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32269422     iterations=    21 aa    -0.132482       -0.160790       -0.184704    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76555233     iterations=    15 aa    -0.408683         2.29934         1.15460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64197990     iterations=     7 aa     -1.50229         2.19712         1.06680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36688783     iterations=     9 aa     -2.86190        -1.15190       -0.195494E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22049917     iterations=    17 aa      2.40737       -0.167459         1.29120    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76555233     iterations=    15 aa     0.559176         2.09217        0.688999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31533292     iterations=    10 aa     0.308650       -0.973777E-01   -0.716883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64197990     iterations=     7 aa    -0.923931       -0.412178E-01    -1.70840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29594876     iterations=    14 aa      2.16490       -0.493301         1.57025    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76487485     iterations=    15 aa     -1.13408        -1.83167        0.652839    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76487485     iterations=     6 aa     0.560667        0.959497         1.03035    
guidesymopt> BEST orientation guidesym value     -20.76555233     for aa     0.5591763206         2.092166555        0.6889993032     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3067271     RMS=    0.6160713941E-02
guidesymcheck> mean and sd:         0.4751701833        0.3416025589 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.5057141866        1.5057141866       -3.7243259992
      36        1.5880233230        1.5880233230       -3.0939909714
guidesymcheck> suggest replacing atom       36 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21657 E=     -120.0721324992 steps=   89 RMS= 0.47341E-02                               t=     1325.1
guidesymcheck> suggest replacing atom       21 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21658 E=     -118.6342131874 steps=   91 RMS= 0.48044E-02                               t=     1325.2
guidesymcheck> mean and sd:         0.5164595203        0.3791994338 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21659 E=    -119.624657221269     steps=  146 RMS= 0.75923E-02 Markov E=    -120.306727100552     t=     1325.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21660 E=    -119.298657390836     steps=  132 RMS= 0.78141E-02 Markov E=    -120.306727100552     t=     1325.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21661 E=    -119.902101975327     steps=  135 RMS= 0.75130E-02 Markov E=    -120.306727100552     t=     1325.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21662 E=    -119.400508213412     steps=   68 RMS= 0.64066E-02 Markov E=    -120.306727100552     t=     1325.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21663 E=    -119.421477160875     steps=  146 RMS= 0.62283E-02 Markov E=    -120.306727100552     t=     1325.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21664 E=    -119.347807481329     steps=   78 RMS= 0.68215E-02 Markov E=    -120.306727100552     t=     1325.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21665 E=    -120.475825646581     steps=  152 RMS= 0.71848E-02 Markov E=    -120.306727100552     t=     1325.6
guidesymopt> initial guidesym value for identity orientation=    -20.18081400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59369715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27506591     iterations=     9 aa     -2.37617        0.319446        -1.22017    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93886749     iterations=    11 aa     -1.29527         1.52500         1.58379    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59369715     iterations=     7 aa     0.204043        -2.42093       -0.913814    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59803136     iterations=    21 aa    -0.145923         1.00968        -1.40000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23095633     iterations=     9 aa     0.259121        -1.29983        0.320321    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27506591     iterations=    10 aa     0.834136E-01     1.07894        0.951048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23167813     iterations=    17 aa     0.496548         1.38091        0.647376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49438572     iterations=    11 aa     -2.02873        -1.76105         1.18755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49231551     iterations=     8 aa     0.541859        0.551266       -0.496241E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20193754     iterations=    14 aa     0.297729        -1.60391       -0.921674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59369715     iterations=    13 aa      2.33543        0.136801        0.676968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23095633     iterations=     9 aa      1.19638       -0.896376         1.53410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50340267     iterations=    12 aa     -2.26488        -1.42876         1.46025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93886749     iterations=     8 aa     0.513170         1.61995        0.156598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22438171     iterations=     9 aa     0.325385E-01    0.428901E-01    -1.72591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49095322     iterations=    12 aa    -0.826646        0.708398         2.68899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20193754     iterations=     8 aa     -1.03996         1.19934       -0.919195E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18459906     iterations=     9 aa     -2.28630        -1.37760        -1.24267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23095633     iterations=    14 aa     0.661914         1.73294       -0.524169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59369715     iterations=    17 aa     0.493293        -2.32950       -0.800182    
guidesymopt> BEST orientation guidesym value     -20.59803136     for aa    -0.1459232639         1.009678778        -1.399997488     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4758256     RMS=    0.7184827908E-02
guidesymcheck> mean and sd:         0.4258018495        0.2309019513 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4769547110        0.3125997419 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.4701583434        2.1009914675       -3.8086232438
      17        1.6043824243        2.1629965522       -3.7324790560
guidesymcheck> suggest replacing atom       17 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21666 E=     -120.3822701133 steps=   92 RMS= 0.78925E-02                               t=     1325.7
guidesymcheck> suggest replacing atom       21 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21667 E=     -118.7296956876 steps=   58 RMS= 0.78605E-02                               t=     1325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21668 E=    -118.771125102248     steps=  101 RMS= 0.77015E-02 Markov E=    -120.475825646581     t=     1325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21669 E=    -119.224865183798     steps=  102 RMS= 0.61891E-02 Markov E=    -120.475825646581     t=     1325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21670 E=    -120.328767522081     steps=   79 RMS= 0.77633E-02 Markov E=    -120.475825646581     t=     1325.9
guidesymopt> initial guidesym value for identity orientation=    -20.22264823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03504835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54732830     iterations=    13 aa     -1.59524        0.798202       -0.651952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28441956     iterations=     9 aa      1.44075        -2.75952       -0.147566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26538687     iterations=     9 aa      1.40348        0.102657         1.84481    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07947772     iterations=     6 aa     -1.06731        -1.12461       -0.483776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65680886     iterations=    12 aa      1.15507       -0.481887        -1.88647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69782383     iterations=     8 aa     -1.60885         1.57321       -0.862659E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65727484     iterations=    13 aa     -2.44750       -0.339519E-01     1.02596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21547976     iterations=     7 aa     -2.68683        -1.23891        -1.03084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34701540     iterations=    13 aa      1.08325         1.75561       -0.974926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41066637     iterations=    14 aa     -2.28108        0.621140       -0.579473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65632055     iterations=    12 aa     -1.17108       -0.161528E-01    -1.21327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26538687     iterations=    12 aa     0.953886       -0.728999        0.605514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26069410     iterations=    12 aa    -0.791419        -3.25593       -0.154202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54732830     iterations=     8 aa      1.16578        0.955285         1.15324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65632055     iterations=    18 aa      1.27075        -2.63285        -1.72101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26069410     iterations=    13 aa      1.59633        -2.79024       -0.343603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32222939     iterations=    17 aa    -0.303896         1.83469        -1.15582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21502241     iterations=     7 aa      1.81015        -2.08811       -0.221300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34701540     iterations=     8 aa      1.08036       -0.763089         1.31246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65680886     iterations=    14 aa     0.636722        -2.34347         1.29442    
guidesymopt> BEST orientation guidesym value     -21.03504835     for aa    -0.9127413180       -0.9151121973         2.583611225     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3287675     RMS=    0.7763326793E-02
guidesymcheck> mean and sd:         0.4217822399        0.3096353859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5806623950        1.5806623950       -3.3857232078
guidesymcheck> mean and sd:         0.4387878945        0.3473735603 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.6065039844        1.8823421576       -3.4803551303
      21        1.6070553085        1.8162203363       -3.9135497252
guidesymcheck> suggest replacing atom       21 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21671 E=     -119.2439693804 steps=   71 RMS= 0.60860E-02                               t=     1326.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21672 E=     -120.3294584805 steps=   64 RMS= 0.69618E-02                               t=     1326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21673 E=    -120.430086122306     steps=   80 RMS= 0.65520E-02 Markov E=    -120.328767522081     t=     1326.1
guidesymopt> initial guidesym value for identity orientation=    -20.25728536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04404948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04404948     iterations=    15 aa    -0.968918        0.127558E-01     1.10030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04404948     iterations=    12 aa    -0.973371       -0.999913E-02     1.14335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96393262     iterations=    11 aa     0.231308       -0.840703        -1.21171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69432855     iterations=    11 aa      2.22820        -1.61617         1.28504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96393262     iterations=    10 aa     0.767189E-01   -0.908439        -1.55464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96393262     iterations=    15 aa    -0.181383       -0.977524        -2.04662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55082403     iterations=     9 aa      1.24205        0.839900        0.959387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14795475     iterations=     6 aa    -0.174918        -1.58010         2.68759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96393262     iterations=    15 aa     -1.55299         1.74137       -0.184626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69432855     iterations=    20 aa     0.674073        0.590488       -0.646250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39732370     iterations=     9 aa     0.825679E-01   -0.194448         2.93074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40611700     iterations=     9 aa     -2.15270       -0.452934        -2.12867    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69460236     iterations=     9 aa     0.498775         1.42037        -2.11294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27814452     iterations=     8 aa    -0.741514        0.404124         1.25160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28990112     iterations=    11 aa    -0.732339         1.12166        0.675957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38130185     iterations=    10 aa    -0.255632E-01    0.121197        0.362514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69432855     iterations=    17 aa     0.257809        -2.33254        0.637219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53618273     iterations=     9 aa      1.56988         1.41037        -1.43802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40611700     iterations=    12 aa     -1.51044        0.842035         1.41149    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04404948     iterations=    14 aa     0.254341         1.12447        -2.16687    
guidesymopt> BEST orientation guidesym value     -21.04404948     for aa    -0.9733714608       -0.9999130033E-02     1.143348312     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4300861     RMS=    0.6551957730E-02
guidesymcheck> mean and sd:         0.4172984720        0.2891101791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4351844562        1.4351844562       -3.7670195512
guidesymcheck> mean and sd:         0.4685681816        0.3556726006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6990257467        1.7876629715       -3.4227261241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21674 E=    -120.430512274920     steps=   89 RMS= 0.57135E-02 Markov E=    -120.430086122306     t=     1326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21675 E=    -119.587978927880     steps=   68 RMS= 0.74242E-02 Markov E=    -120.430512274920     t=     1326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21676 E=    -120.080360151607     steps=   70 RMS= 0.63013E-02 Markov E=    -120.430512274920     t=     1326.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21677 E=    -119.524582925768     steps=   90 RMS= 0.79054E-02 Markov E=    -120.430512274920     t=     1326.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21678 E=    -120.429985488426     steps=   66 RMS= 0.70444E-02 Markov E=    -120.430512274920     t=     1326.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21679 E=    -119.740163255643     steps=  171 RMS= 0.75145E-02 Markov E=    -120.429985488426     t=     1326.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21680 E=    -120.702819182444     steps=   72 RMS= 0.65334E-02 Markov E=    -120.429985488426     t=     1326.5
guidesymopt> initial guidesym value for identity orientation=    -20.21773047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24183888    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24183888     iterations=    11 aa      2.31651        0.701371        0.928314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78589808     iterations=    12 aa     0.858560       -0.167155        0.901393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52450155     iterations=     8 aa     0.938330         1.24715         1.51538    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24183888     iterations=    13 aa    -0.135664         1.00394        -1.52666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33074827     iterations=    13 aa     -2.08283       -0.519330E-01     1.09596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33074827     iterations=    12 aa    -0.167315        -1.36900        -1.50166    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24183888     iterations=     8 aa      1.52609        -1.64459       -0.231071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26907608     iterations=     9 aa     -1.19982        -1.20810        -1.74850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52450155     iterations=     7 aa     -1.45905        -1.17151        0.963334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67222823     iterations=    10 aa    -0.988731         2.23702         1.40817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67222823     iterations=    12 aa      2.18955       -0.757042E-01   -0.916012    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24183888     iterations=    20 aa     0.543512        -2.28973       -0.763879    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24183888     iterations=    14 aa      2.15052       -0.676177        0.330895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67222823     iterations=    13 aa      2.21371       -0.532574        -1.13201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72130617     iterations=     9 aa     0.474958       -0.718741       -0.199584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74637625     iterations=    11 aa     -2.17833       -0.979140       -0.602714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38283124     iterations=    20 aa     0.495804        -3.24078       -0.288727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48124753     iterations=    11 aa    -0.277068        -2.18705        0.917924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33074827     iterations=    10 aa      1.41113        0.755998         2.19348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72130617     iterations=    20 aa     0.750956         1.62650         3.52121    
guidesymopt> BEST orientation guidesym value     -21.24183888     for aa     0.5435122661        -2.289728260       -0.7638794026     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7028192     RMS=    0.6533385451E-02
guidesymcheck> mean and sd:         0.4222827930        0.3450432041 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3789195572        0.2897272908 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21681 E=    -120.113677853492     steps=   88 RMS= 0.75332E-02 Markov E=    -120.702819182444     t=     1326.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21682 E=    -119.983387746188     steps=  122 RMS= 0.56334E-02 Markov E=    -120.702819182444     t=     1326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21683 E=    -119.768106373901     steps=  129 RMS= 0.63459E-02 Markov E=    -120.702819182444     t=     1326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21684 E=    -120.717063000935     steps=   74 RMS= 0.62917E-02 Markov E=    -120.702819182444     t=     1326.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.23967523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26320897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73912254     iterations=     7 aa      1.11158       -0.493577        -2.65434    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26320897     iterations=    10 aa      1.91639         1.88756         1.29209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68905939     iterations=    24 aa     -1.22383        0.581522        -2.04496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09630722     iterations=     8 aa     0.234187        0.157038         2.25959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69826155     iterations=    13 aa     0.703815       -0.516298        0.487603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70983913     iterations=     8 aa     0.688339E-01    0.772937        0.953524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28813793     iterations=    19 aa    -0.282329        -1.27648       -0.759066    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26320897     iterations=    12 aa     0.590274        -2.26960       -0.740820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29636693     iterations=     9 aa     -1.66225        0.458506         1.72556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29636693     iterations=    11 aa    -0.459567E-01     1.45734       -0.289468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29636693     iterations=    11 aa    -0.918937         1.17871        0.737990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39103430     iterations=    12 aa    -0.132300        0.657826E-01    -1.21780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76378189     iterations=    10 aa    -0.160917        -1.01168        -1.97308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69826155     iterations=    15 aa     0.919176       -0.173900         1.31759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39117963     iterations=    12 aa     0.747656        -1.10619       -0.930309    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26320897     iterations=    11 aa      1.03077        -2.04162       -0.526064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76378189     iterations=    11 aa     -2.05437         1.03150        0.207872    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28813793     iterations=    15 aa      2.10916         1.00953        -1.68059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69826155     iterations=    13 aa    -0.231365         2.34085       -0.593120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54634419     iterations=     9 aa      1.37667        0.664812E-02    0.783630E-02
guidesymopt> BEST orientation guidesym value     -21.26320897     for aa      1.916389352         1.887563900         1.292086341     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7170630     RMS=    0.6291695675E-02
guidesymcheck> mean and sd:         0.4147528862        0.3347883961 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3754966045        0.2856951921 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21685 E=    -120.496124223614     steps=   78 RMS= 0.77275E-02 Markov E=    -120.717063000935     t=     1326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21686 E=    -120.359130147896     steps=   70 RMS= 0.70230E-02 Markov E=    -120.717063000935     t=     1326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21687 E=    -120.007126564143     steps=   98 RMS= 0.78847E-02 Markov E=    -120.717063000935     t=     1327.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21688 E=    -121.217744626270     steps=  105 RMS= 0.57534E-02 Markov E=    -120.717063000935     t=     1327.0
guidesymopt> initial guidesym value for identity orientation=    -19.91500159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43667160    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51616207     iterations=     9 aa     -1.92539         1.24589        0.117757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43667160     iterations=    11 aa     0.979838        0.463129E-02     1.70214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43667160     iterations=    13 aa     -2.00629         1.16181        0.396688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42731857     iterations=     8 aa    -0.742221       -0.786141        0.378656E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46590441     iterations=     7 aa     -1.14070        -1.62864         1.34650    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58642763     iterations=    14 aa      2.33467        0.522518        0.875234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85069075     iterations=    19 aa     0.975524        0.791201        -1.03052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14586220     iterations=    11 aa     -2.19463       -0.433489         1.41477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51616207     iterations=    21 aa     0.852886       -0.210449        0.835979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11230977     iterations=    12 aa     0.397721        0.394369       -0.678860E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58642763     iterations=    14 aa     0.189933         1.10087        -2.05106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43667160     iterations=    11 aa     0.881691       -0.241310         1.20104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17946271     iterations=     9 aa     -1.79115         2.50677        0.351465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14586220     iterations=     8 aa      1.34158       -0.157278         1.40893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51616207     iterations=    13 aa     0.951687        0.250863         1.76076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32753763     iterations=    11 aa     -1.54480        0.847827E-01    0.975327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46590441     iterations=    12 aa     -1.67769        0.630552       -0.511362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09369412     iterations=    13 aa     -1.59076        0.925618         1.10141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46590441     iterations=     8 aa     -1.68348       -0.616243        0.515367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30501170     iterations=    19 aa    -0.170598        -1.75990       -0.435283    
guidesymopt> BEST orientation guidesym value     -20.58642763     for aa     0.1899327513         1.100874536        -2.051060094     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2177446     RMS=    0.5753357460E-02
guidesymcheck> mean and sd:         0.4434040073        0.3132473000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4469897340        1.4469897340       -3.8283812527
guidesymcheck> mean and sd:         0.4779663576        0.3562183351 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21689 E=    -120.123520944504     steps=   78 RMS= 0.72657E-02 Markov E=    -121.217744626270     t=     1327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21690 E=    -118.583984009926     steps=  141 RMS= 0.71101E-02 Markov E=    -121.217744626270     t=     1327.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21691 E=    -121.217274432569     steps=   81 RMS= 0.67891E-02 Markov E=    -121.217744626270     t=     1327.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21692 E=    -119.460218126235     steps=  115 RMS= 0.60412E-02 Markov E=    -121.217274432569     t=     1327.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21693 E=    -119.855032720418     steps=   82 RMS= 0.63717E-02 Markov E=    -121.217274432569     t=     1327.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21694 E=    -121.217641067611     steps=   56 RMS= 0.62713E-02 Markov E=    -121.217274432569     t=     1327.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21695 E=    -119.244185617128     steps=   65 RMS= 0.60849E-02 Markov E=    -121.217641067611     t=     1327.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21696 E=    -121.217359769659     steps=   65 RMS= 0.75296E-02 Markov E=    -121.217641067611     t=     1327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21697 E=    -120.320311810078     steps=  111 RMS= 0.60047E-02 Markov E=    -121.217359769659     t=     1327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21698 E=    -120.188792178488     steps=   91 RMS= 0.76284E-02 Markov E=    -121.217359769659     t=     1327.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21699 E=    -121.217794895834     steps=   54 RMS= 0.49453E-02 Markov E=    -121.217359769659     t=     1327.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21700 E=    -120.728335104834     steps=  108 RMS= 0.38413E-02 Markov E=    -121.217794895834     t=     1327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21701 E=    -121.082670648134     steps=  108 RMS= 0.69974E-02 Markov E=    -121.217794895834     t=     1327.7
guidesymopt> initial guidesym value for identity orientation=    -19.93571792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20630129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20278481     iterations=     7 aa      1.88728       -0.666487         1.43089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06445972     iterations=    10 aa    -0.608598E-01   -0.272674        0.746603    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18243281     iterations=    13 aa    -0.932994        -1.98615        0.490995    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49876348     iterations=    30 aa    -0.969981        0.128035E-01     1.13996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95578792     iterations=     9 aa    -0.676783        0.312717        -1.31915    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56702599     iterations=    16 aa     0.106428         2.47129       -0.914052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49876348     iterations=    18 aa      1.81431        -1.29347        0.103126E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18516110     iterations=    10 aa    -0.286922       -0.177567         2.98679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37862178     iterations=    10 aa    -0.106678         2.05901         2.50345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30468167     iterations=    11 aa    -0.845477        0.271657        -1.85644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96336710     iterations=    10 aa    -0.273382        -2.87990       -0.810763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37862178     iterations=     6 aa     -1.46843        -1.16641        0.975340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20630129     iterations=     8 aa     0.584733E-01    0.221591        0.801119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20630129     iterations=    17 aa     -2.45660         1.92868       -0.349792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30432453     iterations=    17 aa     0.123327E-02    0.908679         1.06294    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56702599     iterations=    19 aa     0.597306       -0.626055       -0.236959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05120433     iterations=    13 aa     -2.12942         1.17803        -1.64097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88668902     iterations=     8 aa    -0.293274        0.925021       -0.257888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18243281     iterations=    10 aa      1.64404        -2.16744         1.46459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20278481     iterations=     9 aa     -1.40766        -1.40197        -1.39532    
guidesymopt> BEST orientation guidesym value     -20.56702599     for aa     0.1064277387         2.471294247       -0.9140522547     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0826706     RMS=    0.6997366708E-02
guidesymcheck> mean and sd:         0.4604890721        0.3515277422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0683407297        2.0683407297       -2.8056713205
guidesymcheck> mean and sd:         0.4614675274        0.3223943350 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21702 E=    -119.575301409973     steps=  119 RMS= 0.71133E-02 Markov E=    -121.082670648134     t=     1327.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21703 E=    -119.597003280270     steps=   82 RMS= 0.63125E-02 Markov E=    -121.082670648134     t=     1327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21704 E=    -120.724786369739     steps=   88 RMS= 0.59698E-02 Markov E=    -121.082670648134     t=     1327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21705 E=    -121.217182016131     steps=   82 RMS= 0.43556E-02 Markov E=    -121.082670648134     t=     1328.0
guidesymopt> initial guidesym value for identity orientation=    -19.84928732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35429628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23798174     iterations=     9 aa      1.36156       -0.300889       -0.395417    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38185457     iterations=    13 aa      1.59179         1.29945       -0.988401E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94942733     iterations=    11 aa      1.61013         1.98897        0.618491    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38185457     iterations=    12 aa    -0.719404       -0.818094        0.153376    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19519975     iterations=    12 aa    -0.262779        -2.17601        0.913696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83306845     iterations=    15 aa    -0.501762        0.141965         1.14413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22218534     iterations=    10 aa     -2.59793        0.974709        -1.04079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98282501     iterations=    10 aa     -2.68569       -0.967232        -1.43864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19519975     iterations=    14 aa      1.14029       -0.926565        -2.38426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19519975     iterations=    12 aa     -1.11215        -1.75537        0.391435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81339277     iterations=    14 aa      1.38701         1.79224         1.22214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08014818     iterations=    12 aa      1.56986         1.38438        -1.43052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19519975     iterations=     8 aa      1.17066       -0.514888E-02    -1.23864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23798174     iterations=    11 aa     0.965143        -1.23630        -1.51557    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38185457     iterations=    13 aa      2.21956       -0.745130        -1.25469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31654697     iterations=    11 aa      2.08440       -0.267691         1.74968    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.39715998     iterations=     8 aa     0.580469       -0.648421        0.945382E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05435835     iterations=     7 aa      1.32019         1.46139       -0.996632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90630392     iterations=     8 aa     -1.15220        -1.06760        0.148355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23361583     iterations=    14 aa      1.44198        -1.24364       -0.115177    
guidesymopt> BEST orientation guidesym value     -20.39715998     for aa     0.5804694471       -0.6484207363        0.9453824712E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2171820     RMS=    0.4355600720E-02
guidesymcheck> mean and sd:         0.4604514260        0.2934851388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4737055389        1.4737055389       -3.4326724829
guidesymcheck> mean and sd:         0.4633271819        0.2876545278 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21706 E=    -120.980230107630     steps=   82 RMS= 0.69962E-02 Markov E=    -121.217182016131     t=     1328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21707 E=    -119.740373814890     steps=  103 RMS= 0.43191E-02 Markov E=    -121.217182016131     t=     1328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21708 E=    -121.160476123662     steps=   67 RMS= 0.53689E-02 Markov E=    -121.217182016131     t=     1328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21709 E=    -119.975945587004     steps=  113 RMS= 0.73919E-02 Markov E=    -121.217182016131     t=     1328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21710 E=    -120.375007121826     steps=   83 RMS= 0.67132E-02 Markov E=    -121.217182016131     t=     1328.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21711 E=    -119.491608204943     steps=  166 RMS= 0.77672E-02 Markov E=    -121.217182016131     t=     1328.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21712 E=    -119.070327958571     steps=  172 RMS= 0.58723E-02 Markov E=    -121.217182016131     t=     1328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21713 E=    -119.841806165336     steps=  111 RMS= 0.66205E-02 Markov E=    -121.217182016131     t=     1328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21714 E=    -120.737852425275     steps=   62 RMS= 0.62174E-02 Markov E=    -121.217182016131     t=     1328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21715 E=    -120.497061934466     steps=  111 RMS= 0.49100E-02 Markov E=    -121.217182016131     t=     1328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21716 E=    -120.519848100732     steps=   63 RMS= 0.48232E-02 Markov E=    -121.217182016131     t=     1328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21717 E=    -119.943368424165     steps=   94 RMS= 0.72583E-02 Markov E=    -121.217182016131     t=     1328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21718 E=    -119.980090443811     steps=   70 RMS= 0.58963E-02 Markov E=    -121.217182016131     t=     1328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21719 E=    -121.216742380871     steps=   85 RMS= 0.63015E-02 Markov E=    -121.217182016131     t=     1328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21720 E=    -119.642849044267     steps=  158 RMS= 0.58834E-02 Markov E=    -121.216742380871     t=     1328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21721 E=    -119.352987022354     steps=   93 RMS= 0.78463E-02 Markov E=    -121.216742380871     t=     1329.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21722 E=    -119.802172273678     steps=  115 RMS= 0.63362E-02 Markov E=    -121.216742380871     t=     1329.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21723 E=    -119.608192460042     steps=   75 RMS= 0.69721E-02 Markov E=    -121.216742380871     t=     1329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21724 E=    -120.781389409114     steps=  113 RMS= 0.71902E-02 Markov E=    -121.216742380871     t=     1329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21725 E=    -119.206325069656     steps=  102 RMS= 0.77671E-02 Markov E=    -121.216742380871     t=     1329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21726 E=    -120.490279868512     steps=   55 RMS= 0.69735E-02 Markov E=    -121.216742380871     t=     1329.2
guidesymopt> initial guidesym value for identity orientation=    -20.14346994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79429632    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54748788     iterations=    12 aa    -0.891403       -0.391448       -0.882953    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33988807     iterations=    23 aa    -0.815494         2.04427         2.70384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54748788     iterations=    27 aa     -1.11066        0.191614        -1.94075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66758371     iterations=    11 aa    -0.371173         1.24002         2.02903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79429632     iterations=    26 aa     -1.00399        0.807123E-02     1.14216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16642950     iterations=    11 aa      1.56675        0.314044       -0.288015    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79429632     iterations=    12 aa     0.450470        -2.28079       -0.807535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98838468     iterations=     9 aa    -0.855238        -1.31918       -0.207708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54748788     iterations=    19 aa      1.09093       -0.898597         2.78529    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63573903     iterations=     8 aa    -0.777466        -2.23157        0.286852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66758371     iterations=     8 aa      1.00863        0.368760       -0.666833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58248504     iterations=    13 aa     0.871247       -0.236871        0.475040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28935798     iterations=    13 aa    -0.148308        0.583300E-01     1.16666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16642950     iterations=     8 aa      1.62344       -0.462491        -1.01507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67998057     iterations=    12 aa    -0.594477       -0.960585        -2.35336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29610950     iterations=    11 aa    -0.758790        -3.29921       -0.175479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58954138     iterations=    13 aa    -0.865645       -0.652781       -0.118221    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79429632     iterations=    19 aa     0.961207E-01    -2.38317       -0.956288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28935798     iterations=     7 aa    -0.106875        0.106975        0.346017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66287497     iterations=    15 aa      1.13094        0.211871        -1.60511    
guidesymopt> BEST orientation guidesym value     -20.79429632     for aa     0.9612066864E-01    -2.383170455       -0.9562881872     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4902799     RMS=    0.6973537159E-02
guidesymcheck> mean and sd:         0.4807716344        0.3087537367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4425373995        0.2494741715 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21727 E=    -119.885937793877     steps=  101 RMS= 0.73508E-02 Markov E=    -120.490279868512     t=     1329.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21728 E=    -119.377896637111     steps=   77 RMS= 0.72127E-02 Markov E=    -120.490279868512     t=     1329.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21729 E=    -119.904285826040     steps=  110 RMS= 0.65916E-02 Markov E=    -120.490279868512     t=     1329.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21730 E=    -119.999124368142     steps=   93 RMS= 0.62692E-02 Markov E=    -120.490279868512     t=     1329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21731 E=    -119.737092301603     steps=  134 RMS= 0.70258E-02 Markov E=    -120.490279868512     t=     1329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21732 E=    -119.772991137031     steps=  116 RMS= 0.60788E-02 Markov E=    -120.490279868512     t=     1329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21733 E=    -119.768934597677     steps=   87 RMS= 0.65017E-02 Markov E=    -120.490279868512     t=     1329.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21734 E=    -120.651611487126     steps=  112 RMS= 0.74980E-02 Markov E=    -120.490279868512     t=     1329.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.31694974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95323606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89122024     iterations=     7 aa     -2.45698       -0.622692         1.08730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23062772     iterations=    12 aa     -2.11806       -0.922268        0.158617    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95323606     iterations=    21 aa     -3.22023        -1.04922        -1.35722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63733908     iterations=    11 aa      1.15111        0.701906         1.71379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23062772     iterations=     7 aa     0.572191       -0.937754        -2.36621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21455795     iterations=     9 aa     0.777920        0.656776        -1.24920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73341368     iterations=     8 aa      2.38907       -0.544101       -0.786980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72984467     iterations=    16 aa     -2.11456       -0.321756       -0.702771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76624594     iterations=    16 aa    -0.323204         1.02248         1.96501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29520618     iterations=    13 aa      2.46249        0.967976E-01    0.162990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43505254     iterations=     7 aa    -0.350449         1.35902        -2.09336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21455795     iterations=    11 aa     0.529846        0.811335       -0.716285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34533913     iterations=     7 aa    -0.365171         1.77422       -0.872739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44140739     iterations=     7 aa    -0.707507         2.20560        -1.76690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52353917     iterations=    10 aa    -0.103911       -0.258925        0.452047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29527877     iterations=     6 aa     -2.28633       -0.977299        0.714083    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95323606     iterations=    12 aa     -3.05883        -1.26285        -1.39290    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95323606     iterations=    17 aa      2.00578       -0.998645        0.201755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73341368     iterations=    11 aa     0.194522        -1.03082         2.17763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75923750     iterations=    20 aa     -1.10514       -0.209242       -0.911997    
guidesymopt> BEST orientation guidesym value     -20.95323606     for aa      2.005776046       -0.9986454834        0.2017547297     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6516115     RMS=    0.7498035643E-02
guidesymcheck> mean and sd:         0.4685128344        0.3064472143 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4555020774        0.3021423668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4461158642        1.6580907742       -3.5148835264
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21735 E=    -119.136431098882     steps=  118 RMS= 0.72342E-02 Markov E=    -120.651611487126     t=     1329.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21736 E=    -120.651796432670     steps=   65 RMS= 0.69820E-02 Markov E=    -120.651611487126     t=     1329.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21737 E=    -120.535376744545     steps=   83 RMS= 0.61031E-02 Markov E=    -120.651796432670     t=     1330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21738 E=    -119.660652935221     steps=   55 RMS= 0.57252E-02 Markov E=    -120.651796432670     t=     1330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21739 E=    -119.686948261416     steps=   67 RMS= 0.69343E-02 Markov E=    -120.651796432670     t=     1330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21740 E=    -119.153931211141     steps=  106 RMS= 0.61558E-02 Markov E=    -120.651796432670     t=     1330.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21741 E=    -119.951736359745     steps=   72 RMS= 0.71539E-02 Markov E=    -120.651796432670     t=     1330.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21742 E=    -120.153983132770     steps=   68 RMS= 0.69345E-02 Markov E=    -120.651796432670     t=     1330.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21743 E=    -120.562830113766     steps=   88 RMS= 0.49925E-02 Markov E=    -120.651796432670     t=     1330.2
guidesymopt> initial guidesym value for identity orientation=    -20.32014834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76378921    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88873115     iterations=     7 aa     0.188040         1.06355        -2.04778    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88873115     iterations=    14 aa      2.26707       -0.414006        0.478175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86036889     iterations=    14 aa    -0.464474E-02    0.944882         1.35733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86036889     iterations=    12 aa     -2.27208       -0.602250       -0.604416    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43898350     iterations=    14 aa      1.13111         3.00171       -0.260115    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86036889     iterations=    19 aa      1.22129        -2.30585         1.13139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76378921     iterations=     9 aa      1.06636         2.28942        -1.04989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52540994     iterations=     9 aa    -0.452639E-01    -1.66369       -0.122353    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88873115     iterations=     8 aa      2.02712        -1.01105        0.183797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60887616     iterations=    12 aa    -0.405317         2.20752        -1.24920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47423539     iterations=     8 aa    -0.614559E-01    0.527389        -1.70706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60887616     iterations=    17 aa     0.968182       -0.643497       -0.396092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35756507     iterations=    11 aa    -0.759797        -2.04737         1.78325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37151276     iterations=    13 aa     0.569876        -2.15559        -1.86763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56101585     iterations=     8 aa    -0.744076E-01   -0.197377        0.902873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60187274     iterations=    15 aa     -1.36729        0.406985        -2.28199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37151276     iterations=     9 aa     -1.38940       -0.256429        0.172920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86036889     iterations=    10 aa    -0.442199        -2.29444        0.550137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30175912     iterations=    11 aa     0.980641         1.42620         1.02222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18298989     iterations=     8 aa      1.55515        0.360431         1.05899    
guidesymopt> BEST orientation guidesym value     -20.88873115     for aa     0.1880398871         1.063550737        -2.047781985     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5628301     RMS=    0.4992547604E-02
guidesymcheck> mean and sd:         0.4716282348        0.3220337591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4885571347        0.3408439662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5478502585        2.0180394678       -2.5657746362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21744 E=    -120.372193813199     steps=   58 RMS= 0.59466E-02 Markov E=    -120.562830113766     t=     1330.3
guidesymopt> initial guidesym value for identity orientation=    -20.23178306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89959339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45853501     iterations=    11 aa    -0.271503        -1.77861         2.10119    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89959339     iterations=    14 aa      2.24448         1.23627         1.08870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53274444     iterations=     9 aa     0.427729         1.40676       -0.592168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79055015     iterations=     8 aa      1.12098       -0.436927        -2.40841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23187368     iterations=    16 aa    -0.777047         1.67015         1.95436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53274444     iterations=    10 aa      1.06658        -1.41821        0.852747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45853501     iterations=    10 aa      1.30056        -1.47745        -1.32285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29026847     iterations=     6 aa     -1.57599        0.788924       -0.555820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46884265     iterations=    11 aa      1.97596         1.16622       -0.181374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23187368     iterations=     9 aa     -1.59436       -0.617034       -0.562083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56914797     iterations=    18 aa    -0.953849       -0.628260       -0.776288    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89959339     iterations=    12 aa     0.524863         1.08679        -2.53487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49835488     iterations=    12 aa      1.24679       -0.361614         1.11010    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79055015     iterations=     8 aa    -0.245159        0.986799         1.59933    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89959339     iterations=    19 aa    -0.821266        0.328360        0.475197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48209385     iterations=     6 aa    -0.499996         1.15253        0.137381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38199179     iterations=    16 aa     -2.40504        0.810220         1.45636    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89959339     iterations=    20 aa    -0.459799        0.771153       -0.744571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38199179     iterations=    10 aa    -0.989973         1.91951        0.702535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45853501     iterations=    11 aa     0.665639        -2.12976        -1.81312    
guidesymopt> BEST orientation guidesym value     -20.89959339     for aa    -0.8212664215        0.3283603085        0.4751968635     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3721938     RMS=    0.5946634272E-02
guidesymcheck> mean and sd:         0.4526901206        0.2967623197 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4757123206        0.3257905853 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21745 E=    -118.739934787791     steps=   84 RMS= 0.78050E-02 Markov E=    -120.372193813199     t=     1330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21746 E=    -119.614797633133     steps=   84 RMS= 0.73633E-02 Markov E=    -120.372193813199     t=     1330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21747 E=    -119.813132897363     steps=  140 RMS= 0.62900E-02 Markov E=    -120.372193813199     t=     1330.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21748 E=    -119.588363922431     steps=  161 RMS= 0.74688E-02 Markov E=    -120.372193813199     t=     1330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21749 E=    -120.563897780713     steps=  102 RMS= 0.59435E-02 Markov E=    -120.372193813199     t=     1330.6
guidesymopt> initial guidesym value for identity orientation=    -20.29066727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50896611    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59799611     iterations=     8 aa      1.72740         1.19140       -0.512574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48260217     iterations=    13 aa      2.23466       -0.141090         1.49317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45194688     iterations=    16 aa     -1.56171        -2.58873       -0.741982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48753173     iterations=    10 aa      1.26201         1.06356        -1.46918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45194688     iterations=    11 aa     0.127431        0.598611        -2.29963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50896611     iterations=    15 aa      1.45065        0.826050         2.36768    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91402943     iterations=    10 aa     0.678213        -2.25548       -0.668330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45167210     iterations=    13 aa     0.131535       -0.166406E-01    -1.24352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50896611     iterations=    22 aa     0.643872        -1.03621       -0.193681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36596436     iterations=     7 aa      1.73775       -0.330148E-01   -0.147971    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91402943     iterations=    12 aa      2.13196       -0.802561        0.287631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45280326     iterations=     9 aa     0.834696         1.02875         1.48042    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91402943     iterations=    17 aa      2.10298         1.59880         1.19181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45167210     iterations=    16 aa     0.127943        0.793100E-02   -0.868554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19842153     iterations=    10 aa      1.31378       -0.381304         1.53708    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91402943     iterations=    14 aa     -1.93535        -2.18252        -1.36697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51706602     iterations=     7 aa    -0.234033        0.234218E-01    -1.70458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42936780     iterations=     9 aa      1.62399        0.555439         1.66124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54571808     iterations=    14 aa      1.75465         1.10586       -0.172742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45280326     iterations=    15 aa    -0.954154        -2.03993         1.34962    
guidesymopt> BEST orientation guidesym value     -20.91402943     for aa      2.131964217       -0.8025607494        0.2876308135     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5638978     RMS=    0.5943524897E-02
guidesymcheck> mean and sd:         0.4804849611        0.3408207701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4585755976        0.3167510663 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21750 E=    -119.678973035653     steps=  118 RMS= 0.74944E-02 Markov E=    -120.563897780713     t=     1330.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21751 E=    -120.565827569692     steps=   94 RMS= 0.73097E-02 Markov E=    -120.563897780713     t=     1330.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21752 E=    -120.412398882631     steps=   71 RMS= 0.73525E-02 Markov E=    -120.565827569692     t=     1330.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21753 E=    -119.270131011251     steps=  113 RMS= 0.72616E-02 Markov E=    -120.565827569692     t=     1330.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21754 E=    -119.376467993125     steps=   79 RMS= 0.64122E-02 Markov E=    -120.565827569692     t=     1331.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21755 E=    -119.608601774815     steps=  108 RMS= 0.73085E-02 Markov E=    -120.565827569692     t=     1331.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21756 E=    -120.418938457936     steps=   71 RMS= 0.65786E-02 Markov E=    -120.565827569692     t=     1331.1
guidesymopt> initial guidesym value for identity orientation=    -20.34046551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10424073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71900526     iterations=     7 aa      1.86055         1.68789        -1.72108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56263391     iterations=    14 aa    -0.697216       -0.964895        -2.41565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84326372     iterations=    20 aa      1.93420       -0.522828         3.12948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71900526     iterations=    16 aa    -0.921612        -1.25487        -2.17245    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10424073     iterations=     9 aa      2.35069        0.355784        0.799623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84326372     iterations=    10 aa      2.24931        -1.40316        -1.60018    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10424073     iterations=    21 aa      2.23029       -0.475859        0.439701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96076528     iterations=     9 aa      2.01811        -1.97338         1.30710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42658904     iterations=     9 aa     -1.47807        -1.08713         1.01727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39868285     iterations=    11 aa     -1.53366         1.70286        0.978901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84326372     iterations=    13 aa    -0.212721E-02    -1.14892         1.07286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57414191     iterations=     9 aa     -1.40256       -0.718905        0.520698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61104899     iterations=    13 aa      1.19689        -2.28969       -0.398076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69518372     iterations=    31 aa     0.839272         1.35087         2.31459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58157846     iterations=    12 aa    -0.553451        -1.67999       -0.674930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42658904     iterations=    10 aa      1.03050        -1.15717        -1.26301    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10424073     iterations=    13 aa      2.14118       -0.729094        0.315378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44495546     iterations=     9 aa     0.599878         1.95177         1.26247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71900526     iterations=    15 aa      1.44382        0.391592         2.01495    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10424073     iterations=    13 aa    -0.413533        0.837151       -0.911970    
guidesymopt> BEST orientation guidesym value     -21.10424073     for aa      2.350692785        0.3557841033        0.7996231233     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4189385     RMS=    0.6578591195E-02
guidesymcheck> mean and sd:         0.4782217183        0.3555516080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7874390791        1.7874390791       -2.6332239351
guidesymcheck> mean and sd:         0.4545682984        0.3211355975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5273795788        1.8491420232       -3.5397021624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21757 E=    -120.787348092405     steps=   67 RMS= 0.70509E-02 Markov E=    -120.418938457936     t=     1331.1
guidesymopt> initial guidesym value for identity orientation=    -20.33934168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63489395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56323163     iterations=    13 aa      1.12055       -0.598501        -1.48966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47532926     iterations=    10 aa    -0.399667        -1.40437        -1.22702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48418132     iterations=    15 aa      1.19683       -0.790885        -1.38499    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94938277     iterations=    14 aa      1.71113        -2.16761         1.25053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39423443     iterations=     8 aa     -2.47529        0.311952        -1.59115    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73172222     iterations=    25 aa      1.62448         1.28119       -0.126493E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51417057     iterations=    10 aa     -1.65085        0.509151       -0.194170    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94938277     iterations=    11 aa     -1.80261        -1.41013       -0.142940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42791986     iterations=     9 aa      1.56518        0.113776         1.14173    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99617930     iterations=    15 aa    -0.970492       -0.431637         1.92015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64678296     iterations=    16 aa     -2.39014        0.384534        0.772275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94938277     iterations=    11 aa    -0.763160        0.950715         2.64789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33717929     iterations=     9 aa     -2.37192        -1.15442        0.691897    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99617930     iterations=    20 aa      2.23102       -0.501582        0.426354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39904935     iterations=     4 aa     -1.21060        -2.02507       -0.498916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59081340     iterations=    12 aa     0.113806       -0.250443        -1.05046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94938277     iterations=     4 aa     -2.45241        0.667464        -1.01670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55256263     iterations=    16 aa      1.01769         1.96165        -1.41702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55256263     iterations=     8 aa     -2.14237       -0.150978         1.29331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24810689     iterations=     7 aa    -0.538207E-01     1.53595        0.709985    
guidesymopt> BEST orientation guidesym value     -20.99617930     for aa      2.231019957       -0.5015822316        0.4263536834     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7873481     RMS=    0.7050889754E-02
guidesymcheck> mean and sd:         0.4810347162        0.3443500715 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4688369098        0.3330663749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5125709221        1.6207452829       -3.4594556729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21758 E=    -120.818829511023     steps=   70 RMS= 0.72445E-02 Markov E=    -120.787348092405     t=     1331.2
guidesymopt> initial guidesym value for identity orientation=    -20.22405887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56410107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36368111     iterations=    20 aa      1.88078        0.356756        -2.23282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30258442     iterations=    10 aa    -0.826217        -1.97427        0.894038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38708795     iterations=     6 aa    -0.355362        0.295737       -0.311488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19755819     iterations=    10 aa      1.19304         1.44208        0.857784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27527275     iterations=     9 aa     0.520795        -1.79002        -2.40123    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87228575     iterations=    12 aa     0.955168       -0.813181        -2.73470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39412149     iterations=     9 aa      1.07732         1.01292        -1.67175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84532751     iterations=    12 aa     0.259651         1.08092        -2.16406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66663362     iterations=    11 aa     -1.17989       -0.128205         1.56347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36368111     iterations=    10 aa      1.29608        -1.32427         1.03715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45984685     iterations=    11 aa     0.967244        -1.41278         2.08806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35626679     iterations=    15 aa      1.83833        -2.52999       -0.212347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39412149     iterations=    11 aa     -1.05350        0.878112         1.19260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38588878     iterations=    10 aa      2.10649       -0.587336       -0.739977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66663362     iterations=    20 aa      2.26236        0.366076         1.06387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30532095     iterations=     8 aa     -1.60846       -0.949977         1.95588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66663362     iterations=    30 aa     -1.17350       -0.918952E-01     1.51078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44631297     iterations=     8 aa    -0.529973         2.16491        -1.18026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18305588     iterations=     8 aa     0.423041       -0.101595         2.77711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53137920     iterations=    15 aa     -2.49765       -0.245181         1.00787    
guidesymopt> BEST orientation guidesym value     -20.87228575     for aa     0.9551683305       -0.8131805805        -2.734697487     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8188295     RMS=    0.7244519219E-02
guidesymcheck> mean and sd:         0.4753644019        0.3445326542 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4403126268        0.2962381901 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21759 E=    -119.201944791386     steps=   65 RMS= 0.64779E-02 Markov E=    -120.818829511023     t=     1331.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21760 E=    -120.109135429276     steps=   59 RMS= 0.75751E-02 Markov E=    -120.818829511023     t=     1331.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21761 E=    -120.860762511175     steps=   59 RMS= 0.59520E-02 Markov E=    -120.818829511023     t=     1331.4
guidesymopt> initial guidesym value for identity orientation=    -20.38158038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10686109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08188328     iterations=    20 aa     0.281606         1.21004        -1.90184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58164442     iterations=     8 aa      1.52420       -0.483000       -0.618080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98199142     iterations=    10 aa     -2.42558        0.926681        -1.13870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75814644     iterations=    10 aa     0.738175       -0.499473        0.567755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08188328     iterations=    18 aa      1.94306       -0.864418        0.378343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76535672     iterations=    16 aa    -0.998792       -0.198481        -1.33900    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10686109     iterations=     9 aa      1.25298        -1.87819       -0.373132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82882381     iterations=     7 aa     -2.38742       -0.104201        -1.11694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98199142     iterations=    15 aa     -1.65314         2.58577        -1.38962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75814644     iterations=    14 aa    -0.493640         2.25608       -0.478347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98199142     iterations=    14 aa      1.32468        -2.27154         1.17617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30098420     iterations=     9 aa      1.43500       -0.664422         1.97198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32589062     iterations=    13 aa      2.08913        -1.50712       -0.643819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59636411     iterations=     9 aa    -0.590820        0.433431       -0.678024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08188328     iterations=    16 aa     0.639400        -2.07386       -0.633484    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10686109     iterations=    11 aa      1.61122        -1.54882       -0.139216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98199142     iterations=    19 aa      1.04230       -0.457888        -2.30170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88271815     iterations=    15 aa    -0.913564       -0.558545       -0.305725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88271815     iterations=     7 aa    -0.722176       -0.786916        0.199185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82882381     iterations=    15 aa    -0.736172        0.990439         2.05169    
guidesymopt> BEST orientation guidesym value     -21.10686109     for aa      1.252976578        -1.878193529       -0.3731323787     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8607625     RMS=    0.5951992564E-02
guidesymcheck> mean and sd:         0.4656005069        0.3223221140 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4188707039        0.2718274936 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21762 E=    -119.947622796013     steps=   91 RMS= 0.77815E-02 Markov E=    -120.860762511175     t=     1331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21763 E=    -120.860603034550     steps=  105 RMS= 0.61059E-02 Markov E=    -120.860762511175     t=     1331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21764 E=    -120.831779877461     steps=   96 RMS= 0.78179E-02 Markov E=    -120.860603034550     t=     1331.6
guidesymopt> initial guidesym value for identity orientation=    -20.28628058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96201913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50638666     iterations=    18 aa     -1.55293        0.474551       -0.660809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50638666     iterations=    14 aa     0.631147E-01     2.05974         2.06226    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96201913     iterations=    13 aa    -0.957383        0.608881E-01     1.05849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50638666     iterations=     7 aa      1.26390         1.01908        0.860104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13450263     iterations=     7 aa     -1.18996        -1.78577       -0.715506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40418246     iterations=     9 aa    -0.615168         1.66535       -0.793276    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67746136     iterations=     9 aa      1.99261        -1.65254         1.38803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53034159     iterations=     8 aa     0.532043E-01    -2.31976         1.30315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92165509     iterations=    21 aa     0.525908        0.687095        0.163487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92165509     iterations=    12 aa    -0.558596        0.975829         2.32162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24420385     iterations=     8 aa     0.193343E-02     1.92791        -1.88589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42839966     iterations=    15 aa     -2.77118        -1.95251        0.118373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92165509     iterations=    13 aa    -0.220910        0.979852         1.78705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92165509     iterations=    14 aa     0.848631        0.295549       -0.925840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32384251     iterations=    12 aa     0.854557        -1.44538       -0.421849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63160334     iterations=    18 aa    -0.850671       -0.938079        -2.57786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67746136     iterations=    10 aa     0.410770        0.916259        0.104934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42871504     iterations=     8 aa     0.330396        -1.60486        0.151462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94064288     iterations=    22 aa    -0.190975        -2.30317        -1.03928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34170643     iterations=     8 aa     0.792453         1.25792         1.36028    
guidesymopt> BEST orientation guidesym value     -20.96201913     for aa    -0.9573832086        0.6088808880E-01     1.058493290     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8317799     RMS=    0.7817914976E-02
guidesymcheck> mean and sd:         0.4296321357        0.2710060586 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3117473778        1.3117473778       -3.5493493608
guidesymcheck> mean and sd:         0.4679618467        0.3202131220 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21765 E=    -118.802218136262     steps=  139 RMS= 0.62370E-02 Markov E=    -120.831779877461     t=     1331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21766 E=    -120.718452125887     steps=   90 RMS= 0.64557E-02 Markov E=    -120.831779877461     t=     1331.8
guidesymopt> initial guidesym value for identity orientation=    -20.05604379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86932602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11743040     iterations=    14 aa    -0.527730         1.72224       -0.852284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19427584     iterations=    10 aa      1.20248         2.77499        0.124319    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99304903     iterations=    13 aa      2.34474        0.409304        0.808615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38081188     iterations=    17 aa    -0.286430E-01    -1.11454         1.09257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06133909     iterations=     7 aa     0.808034       -0.207542        -1.00333    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86932602     iterations=    10 aa      1.39984        -1.58349       -0.229292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06851820     iterations=     7 aa      2.00293         1.19515        -1.17850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65102331     iterations=    12 aa     0.941475       -0.233581        -2.26958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48946972     iterations=    12 aa     0.747776         1.92822        0.533725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48946972     iterations=    12 aa      1.31647        -2.68359        -1.77121    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99304903     iterations=    16 aa    -0.869448        0.276192        0.559301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52966926     iterations=    11 aa     0.246155         2.33050       -0.841818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12336196     iterations=    14 aa      1.15584        0.292558       -0.342193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48946972     iterations=    25 aa      2.19072       -0.833903        -1.32769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06851820     iterations=    11 aa     -1.11571       -0.614722        -1.89121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12336196     iterations=    17 aa     0.680064         1.03766        0.959923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65102331     iterations=    10 aa     0.775653E-01    -2.46647        0.587348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06181465     iterations=    10 aa      1.29808        -1.74058         1.12340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33573571     iterations=    11 aa      2.52339        0.290039        0.374362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33573571     iterations=    11 aa    -0.526674       -0.642207         2.35041    
guidesymopt> BEST orientation guidesym value     -20.99304903     for aa      2.344735847        0.4093042757        0.8086151278     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7184521     RMS=    0.6455676426E-02
guidesymcheck> mean and sd:         0.4373698165        0.3518633216 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6800890977        1.6800890977       -3.4957030174
guidesymcheck> mean and sd:         0.4087324197        0.3046133217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6159706600        1.9483037763       -3.8563660758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21767 E=    -119.206089636131     steps=  108 RMS= 0.70099E-02 Markov E=    -120.718452125887     t=     1331.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21768 E=    -120.598999420632     steps=  123 RMS= 0.59678E-02 Markov E=    -120.718452125887     t=     1331.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21769 E=    -120.100913882332     steps=   69 RMS= 0.73145E-02 Markov E=    -120.718452125887     t=     1332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21770 E=    -119.989505307207     steps=  154 RMS= 0.63499E-02 Markov E=    -120.718452125887     t=     1332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21771 E=    -120.316026329050     steps=   88 RMS= 0.70265E-02 Markov E=    -120.718452125887     t=     1332.1
guidesymopt> initial guidesym value for identity orientation=    -19.97145352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89655899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53871956     iterations=    11 aa     0.283706E-01    0.865882         1.05781    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89655899     iterations=    14 aa    -0.738959        0.545696       -0.122613E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99163039     iterations=    10 aa     0.198944       -0.271435         1.17862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81016962     iterations=     7 aa     0.507842         2.74893       -0.477186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53871956     iterations=    13 aa    -0.381114        0.891591         1.86725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18005609     iterations=     8 aa    -0.112823       -0.107937        0.460057    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89655899     iterations=    10 aa      2.10037       -0.778035        0.300517    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89655899     iterations=    15 aa    -0.838323        0.388857        0.362353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39812665     iterations=    15 aa     -1.50717       -0.843660         2.42384    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89655899     iterations=    27 aa    -0.951928        0.108553        0.955708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53871956     iterations=    25 aa      2.31728        -1.67176         1.24729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53871956     iterations=    12 aa    -0.933199        0.753264         2.73650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44564545     iterations=    14 aa      1.07233        0.601921E-01     1.74348    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89655899     iterations=    15 aa     0.394482        -2.32593       -0.815012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44564545     iterations=    16 aa    -0.869889E-01     2.30361       -0.689028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09244368     iterations=    13 aa     -1.13555        -2.28147       -0.830754    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89655899     iterations=    17 aa      2.32689        0.576331        0.907930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18005609     iterations=     9 aa    -0.134547        0.185753        -2.94505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26829980     iterations=    23 aa      1.32367        0.464342        0.555039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26829980     iterations=    10 aa      1.06037        -1.08278        -1.31704    
guidesymopt> BEST orientation guidesym value     -20.89655899     for aa    -0.8383233895        0.3888568125        0.3623532247     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3160263     RMS=    0.7026478156E-02
guidesymcheck> mean and sd:         0.3860478760        0.2510583548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4201375440        0.3371042779 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.5884565281        2.4339955755       -2.7240501292
      58        1.7647217003        2.0363194582       -3.4019149249
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21772 E=     -119.0852667010 steps=   77 RMS= 0.67327E-02                               t=     1332.2
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21773 E=     -120.2223769519 steps=   45 RMS= 0.73579E-02                               t=     1332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21774 E=    -119.015814141621     steps=  122 RMS= 0.64992E-02 Markov E=    -120.316026329050     t=     1332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21775 E=    -118.200154603391     steps=   89 RMS= 0.71076E-02 Markov E=    -120.316026329050     t=     1332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21776 E=    -120.036482852225     steps=  132 RMS= 0.50525E-02 Markov E=    -120.316026329050     t=     1332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21777 E=    -120.786521827775     steps=  141 RMS= 0.69617E-02 Markov E=    -120.316026329050     t=     1332.5
guidesymopt> initial guidesym value for identity orientation=    -19.90380339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25088284    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09522914     iterations=     8 aa    -0.754007         1.46808        -2.44698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09646589     iterations=    16 aa     -1.08442        0.514148        -2.46641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08288965     iterations=     7 aa     0.929789        -2.99487        0.278810    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50341623     iterations=    13 aa     -2.21426       -0.642485       -0.678116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25088284     iterations=    18 aa    -0.246579         2.35938       -0.511301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15721324     iterations=    21 aa    -0.618898E-01     2.26668        -2.17795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90853260     iterations=    11 aa     0.504772        -1.60024        -1.32615    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54779644     iterations=    12 aa    -0.849920        0.207996        0.756087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50341623     iterations=     9 aa     -2.44920        0.718280        -1.18642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10423827     iterations=    14 aa      1.74432         2.60455        0.300758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50341623     iterations=     7 aa    -0.195471        -2.28142        0.619492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50341623     iterations=    10 aa      1.11942       -0.782600        -2.73314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40962543     iterations=    13 aa     0.497870        -2.09165       -0.722761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40962543     iterations=    11 aa     0.878384E-01     1.21887        -1.61166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25088284     iterations=     8 aa     -2.55850       -0.423956         1.02261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21507698     iterations=     9 aa      2.09751        0.160989E-01    -1.23738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91744096     iterations=     7 aa    -0.129859        -1.60893         1.16980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26350952     iterations=    30 aa      2.02286        0.613185       -0.517937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90853260     iterations=    16 aa     -1.63547        0.178994        0.474820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96687027     iterations=    12 aa    -0.880526        -1.14602       -0.749845    
guidesymopt> BEST orientation guidesym value     -20.54779644     for aa    -0.8499196171        0.2079959421        0.7560873410     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7865218     RMS=    0.6961661873E-02
guidesymcheck> mean and sd:         0.4702710407        0.3380509831 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4520964022        0.3084561461 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21778 E=    -119.267120932724     steps=   79 RMS= 0.64119E-02 Markov E=    -120.786521827775     t=     1332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21779 E=    -119.511476074448     steps=  100 RMS= 0.56235E-02 Markov E=    -120.786521827775     t=     1332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21780 E=    -120.133503467515     steps=   81 RMS= 0.69501E-02 Markov E=    -120.786521827775     t=     1332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21781 E=    -120.786887739103     steps=   71 RMS= 0.75413E-02 Markov E=    -120.786521827775     t=     1332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21782 E=    -120.211241580060     steps=  127 RMS= 0.79204E-02 Markov E=    -120.786887739103     t=     1332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21783 E=    -120.786807625739     steps=   69 RMS= 0.74983E-02 Markov E=    -120.786887739103     t=     1332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21784 E=    -119.687923581846     steps=   86 RMS= 0.76386E-02 Markov E=    -120.786807625739     t=     1332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21785 E=    -120.267157598180     steps=   64 RMS= 0.79268E-02 Markov E=    -120.786807625739     t=     1332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21786 E=    -119.550106113945     steps=  105 RMS= 0.68179E-02 Markov E=    -120.786807625739     t=     1332.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21787 E=    -119.910966855040     steps=  145 RMS= 0.53804E-02 Markov E=    -120.786807625739     t=     1333.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21788 E=    -120.700206120192     steps=   75 RMS= 0.77339E-02 Markov E=    -120.786807625739     t=     1333.1
guidesymopt> initial guidesym value for identity orientation=    -19.61560339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32025521    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51265700     iterations=    15 aa     -1.64141        -1.53018       -0.299682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04386735     iterations=    19 aa     -1.04251        -1.43495         1.41133    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50983195     iterations=    16 aa      1.16712       -0.168114        -1.92899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32025521     iterations=    11 aa     0.717043       -0.540462        0.275390    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47700578     iterations=    16 aa     0.427278         2.30638        0.575122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34788814     iterations=    10 aa    -0.634969         2.20647       -0.776606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87818069     iterations=    20 aa     -2.57258         1.75061       -0.341473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15786413     iterations=    14 aa      1.34956         1.90629        -1.50416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96714393     iterations=    15 aa     0.688898        -1.46938       -0.531329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34788814     iterations=    18 aa      1.01768        0.560482         1.97494    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71536923     iterations=    15 aa      1.89449         1.97721         1.32533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10866160     iterations=    15 aa     0.667011       -0.401044        -3.08635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50983195     iterations=    12 aa    -0.944292        0.984046         2.51687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34788814     iterations=     8 aa     -1.67787         1.39817       -0.125997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37750925     iterations=    14 aa      1.68853        -2.19003        -1.31122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37750925     iterations=    13 aa      2.19595        0.585895       -0.321617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34788814     iterations=    11 aa     0.464334       -0.884969       -0.926495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04386735     iterations=    15 aa     -1.28729        -1.07838         1.05265    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71536923     iterations=    31 aa      1.92302        -1.14453        0.123458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50983195     iterations=    17 aa     -1.23660        0.869696         2.82358    
guidesymopt> BEST orientation guidesym value     -20.71536923     for aa      1.923023839        -1.144525043        0.1234580652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7002061     RMS=    0.7733886544E-02
guidesymcheck> mean and sd:         0.4805470153        0.4117638350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0343445077        2.0343445077       -3.9039900936
guidesymcheck> mean and sd:         0.4688092591        0.3526872631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6738020263        2.2286430484       -3.6786038485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21789 E=    -119.937071929219     steps=   65 RMS= 0.67462E-02 Markov E=    -120.700206120192     t=     1333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21790 E=    -119.954310185925     steps=   69 RMS= 0.68948E-02 Markov E=    -120.700206120192     t=     1333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21791 E=    -119.997862334586     steps=   81 RMS= 0.74243E-02 Markov E=    -120.700206120192     t=     1333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21792 E=    -118.749990130952     steps=   98 RMS= 0.74821E-02 Markov E=    -120.700206120192     t=     1333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21793 E=    -119.882690064426     steps=   96 RMS= 0.71773E-02 Markov E=    -120.700206120192     t=     1333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21794 E=    -120.128919710249     steps=   76 RMS= 0.64911E-02 Markov E=    -120.700206120192     t=     1333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21795 E=    -120.700781541495     steps=   65 RMS= 0.60567E-02 Markov E=    -120.700206120192     t=     1333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21796 E=    -119.226915586309     steps=  155 RMS= 0.72216E-02 Markov E=    -120.700781541495     t=     1333.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21797 E=    -120.876460621565     steps=   74 RMS= 0.76707E-02 Markov E=    -120.700781541495     t=     1333.5
guidesymopt> initial guidesym value for identity orientation=    -19.66687879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25003330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15356579     iterations=     8 aa    -0.547382        0.362365         2.79788    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28954707     iterations=    11 aa     0.355717        -1.21389       -0.622770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06784501     iterations=    16 aa      1.57614        -2.56850        0.402614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25003330     iterations=     7 aa     0.417474       -0.847344       -0.990795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06136751     iterations=    14 aa    -0.999190         1.66954        0.127643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04325425     iterations=    12 aa    -0.582115        -1.53912        0.212867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99020368     iterations=     8 aa     -1.60462        0.227487         1.04436    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45969189     iterations=    13 aa      1.28443        -2.16873         1.34467    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87792733     iterations=    15 aa      2.23688       -0.590909        0.404211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99251040     iterations=    12 aa    -0.579529        0.407190        -1.27307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25569351     iterations=    32 aa      1.53745        0.446175        0.330264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22194549     iterations=    23 aa    -0.106355E-01     2.51998        0.454137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85978745     iterations=    12 aa      1.66017       -0.733658       -0.144247E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45969189     iterations=     9 aa     -1.31091        0.964382         2.90177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02752068     iterations=     7 aa     -2.11791        0.738778E-01    -1.81197    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87792733     iterations=    12 aa    -0.204334        0.909514        -1.30927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15356579     iterations=     8 aa      1.62030        -2.35471        0.576243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52297694     iterations=    12 aa    -0.223648E-01     2.37221        0.711297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25003330     iterations=     9 aa     0.425287         2.51435        -1.13298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22194549     iterations=    14 aa    -0.895788        0.391510        -2.74819    
guidesymopt> BEST orientation guidesym value     -20.87792733     for aa    -0.2043336635        0.9095142972        -1.309273032     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8764606     RMS=    0.7670684129E-02
guidesymcheck> mean and sd:         0.4554393711        0.3924231540 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4627865773        0.4366307597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.2388713426        2.6587749523       -3.8032794821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21798 E=    -121.009825413189     steps=  136 RMS= 0.59490E-02 Markov E=    -120.876460621565     t=     1333.6
guidesymopt> initial guidesym value for identity orientation=    -19.68937853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58489561    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96250914     iterations=     8 aa     -2.18999        -1.44373       -0.259966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75185849     iterations=     9 aa     -1.03303       -0.825639        -1.67926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98788231     iterations=     6 aa     -1.33785        -1.58650        -1.40601    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58489561     iterations=     9 aa    -0.400991        0.830010       -0.842775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21023581     iterations=    10 aa     -1.51097        0.780729        -2.37002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98788231     iterations=    13 aa      2.10268       -0.245980         1.49179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99526532     iterations=    16 aa     0.672352       -0.228941        0.343296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23138919     iterations=    21 aa    -0.740499         1.23502        -3.27664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95529253     iterations=     9 aa    -0.381650         1.44263       -0.925037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86150493     iterations=     9 aa     0.398242         1.77581       -0.137116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96680018     iterations=     7 aa    -0.659850       -0.280795         2.51014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21023581     iterations=    11 aa     0.689389         1.79176        0.334273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98788231     iterations=    14 aa      1.13660        -1.44048        0.463677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98788231     iterations=     9 aa      2.25790        0.251747         1.73712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12039913     iterations=    13 aa     0.942509        0.873034         2.53669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98836966     iterations=     7 aa    -0.760067         1.13809        0.609541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10863200     iterations=     8 aa    -0.353371        -1.10306        -2.01020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95190589     iterations=     9 aa      1.82835        0.961362E-01   -0.258124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95529253     iterations=     8 aa      1.05136        -1.36424       -0.248166    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58489561     iterations=    13 aa      1.24656        -1.89978       -0.343967    
guidesymopt> BEST orientation guidesym value     -20.58489561     for aa      1.246561067        -1.899779602       -0.3439669647     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0098254     RMS=    0.5949048757E-02
guidesymcheck> mean and sd:         0.4701058906        0.4195644203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.8369550219        1.8369550219       -3.2394537813
guidesymcheck> mean and sd:         0.4638917955        0.3820659254 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21799 E=    -120.048134494402     steps=  153 RMS= 0.78380E-02 Markov E=    -121.009825413189     t=     1333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21800 E=    -121.204355922068     steps=   62 RMS= 0.78299E-02 Markov E=    -121.009825413189     t=     1333.8
guidesymopt> initial guidesym value for identity orientation=    -19.80926968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44425626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24482463     iterations=     9 aa     0.732682        0.533405       -0.804792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92870248     iterations=     7 aa     0.405430E-01   -0.395689         1.22428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50258135     iterations=     7 aa     0.851543       -0.461854        0.382587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11752819     iterations=    18 aa      1.52892        -1.08227        0.934312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15811209     iterations=    12 aa    -0.117439       -0.737262        0.200623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50258135     iterations=    26 aa    -0.377968         2.26068       -0.771283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13295273     iterations=    10 aa    -0.428935        0.554280         2.36863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97545769     iterations=     9 aa     -2.63503        -1.27771        0.935859E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90482267     iterations=    14 aa      2.28812       -0.371741        0.524988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46909687     iterations=    12 aa      1.09407        -1.14000        -2.82272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44425626     iterations=    14 aa    -0.999597       -0.358075E-01    -1.70709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50258135     iterations=    15 aa     -2.18156        0.479274        0.547064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24482463     iterations=    12 aa      1.43231        -2.10116         1.07143    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90482267     iterations=    13 aa    -0.828866        -2.47616        -1.15804    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90482267     iterations=    15 aa      2.27870       -0.406574        0.509347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24482463     iterations=    15 aa      1.77914        -1.93054         1.17467    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90482267     iterations=    10 aa    -0.961641       -0.542804         2.16767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74031223     iterations=     8 aa     -1.98042        0.350168        -2.38134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44425626     iterations=    14 aa     -1.05397        0.984474        -3.06583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98788223     iterations=     9 aa    -0.944721         1.16258       -0.110551    
guidesymopt> BEST orientation guidesym value     -20.90482267     for aa      2.288116401       -0.3717412563        0.5249877271     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2043559     RMS=    0.7829945139E-02
guidesymcheck> mean and sd:         0.4234077604        0.3509874186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7409144084        1.7409144084       -2.9138319239
guidesymcheck> mean and sd:         0.4370680474        0.3709019784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5775596339        2.5567385616       -3.5745374752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21801 E=    -120.556614691458     steps=   76 RMS= 0.75642E-02 Markov E=    -121.204355922068     t=     1333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21802 E=    -119.287518001679     steps=   63 RMS= 0.76851E-02 Markov E=    -121.204355922068     t=     1333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21803 E=    -120.368207305928     steps=  110 RMS= 0.69976E-02 Markov E=    -121.204355922068     t=     1334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21804 E=    -121.206587699259     steps=   68 RMS= 0.55027E-02 Markov E=    -121.204355922068     t=     1334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21805 E=    -120.552457096341     steps=   73 RMS= 0.78776E-02 Markov E=    -121.206587699259     t=     1334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21806 E=    -120.928952874871     steps=   70 RMS= 0.63475E-02 Markov E=    -121.206587699259     t=     1334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21807 E=    -121.205718803958     steps=   53 RMS= 0.69451E-02 Markov E=    -121.206587699259     t=     1334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21808 E=    -121.339992765747     steps=   79 RMS= 0.63864E-02 Markov E=    -121.205718803958     t=     1334.2
guidesymopt> initial guidesym value for identity orientation=    -19.96131804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25043645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06912861     iterations=     8 aa     0.360558        -1.90367       -0.288207    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57376341     iterations=    17 aa     -2.14031        0.636699        0.532786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19135967     iterations=     8 aa     -1.21351        0.266415       -0.981183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18476308     iterations=    16 aa    -0.682777        0.905524         3.09078    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57376341     iterations=    14 aa     -1.64925         1.42886        0.582240E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47891524     iterations=    10 aa    -0.432094       -0.489360       -0.315275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97179159     iterations=    21 aa    -0.250328         1.74131         1.50364    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57376341     iterations=    16 aa     0.511468       -0.823575       -0.460431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47891524     iterations=    13 aa    -0.645727       -0.255240        -1.22150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73169225     iterations=     8 aa      2.24646         1.11514        0.302585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24918145     iterations=    13 aa     -1.00759         1.33573       -0.796914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99394682     iterations=    16 aa      1.35310        -1.03667        -1.04812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06070243     iterations=    10 aa      1.49932       -0.476905         1.77502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47891524     iterations=    19 aa      1.19399         2.18768        0.505908E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57376341     iterations=    11 aa     -1.60926         1.47308        0.271978E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57376341     iterations=    21 aa     -1.31062         1.75145       -0.185035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01499588     iterations=     7 aa     -1.60103        0.316178         2.00539    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57376341     iterations=    10 aa     -1.72120         1.34419        0.115966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97782448     iterations=    10 aa      1.03507        -1.92834        -1.07963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19002614     iterations=     8 aa     0.814884         1.67672        0.607351E-01
guidesymopt> BEST orientation guidesym value     -20.57376341     for aa     0.5114683289       -0.8235745056       -0.4604314109     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3399928     RMS=    0.6386382052E-02
guidesymcheck> mean and sd:         0.4919445778        0.3247922921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5796078350        1.5796078350       -3.9016154008
guidesymcheck> mean and sd:         0.4729751132        0.2823565319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.3290755399        1.8725750393       -3.9113549149
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21809 E=    -120.959264345785     steps=   93 RMS= 0.51478E-02 Markov E=    -121.339992765747     t=     1334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21810 E=    -120.409413211406     steps=   90 RMS= 0.66971E-02 Markov E=    -121.339992765747     t=     1334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21811 E=    -121.180256719625     steps=  107 RMS= 0.79679E-02 Markov E=    -121.339992765747     t=     1334.4
guidesymopt> initial guidesym value for identity orientation=    -20.13466102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50422575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50164928     iterations=    10 aa      2.08884        0.672353       -0.647064    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50422575     iterations=    26 aa      1.01720        0.478761E-01     1.41099    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51662936     iterations=    17 aa     0.775676       -0.962852         2.55413    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15407121     iterations=    15 aa      1.49913       -0.698604E-01    0.763147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15422863     iterations=    12 aa     0.157055       -0.916978        -2.09038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19696730     iterations=     7 aa     0.198891        0.757806        -1.73473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24139267     iterations=    11 aa     -1.97164        -1.06228        -1.63864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15422863     iterations=    10 aa     0.524402        0.874000         2.47975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34053961     iterations=    16 aa      1.07443       -0.343754        -2.51600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16473024     iterations=     7 aa     -1.65735        -1.08964         1.29411    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65448781     iterations=     9 aa    -0.418367        0.850288       -0.758899    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65448781     iterations=    13 aa    -0.171892        0.981285        -1.28053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04286395     iterations=     6 aa      1.58879       -0.159085         2.38005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50422575     iterations=     7 aa    -0.395719        -1.10291        -2.18080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26665150     iterations=    11 aa    -0.571035        -3.03979       -0.197170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51662936     iterations=    12 aa      1.63668         1.54805       -0.956710E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65448781     iterations=    11 aa      1.73199         2.27014         1.41795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39063865     iterations=    15 aa    -0.393699         1.31196         2.02697    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16473024     iterations=    13 aa    -0.644493        -1.85947        -2.41846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26665150     iterations=    10 aa      1.95830        -2.29251       -0.707532E-01
guidesymopt> BEST orientation guidesym value     -20.65448781     for aa    -0.1718921436        0.9812852235        -1.280528069     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1802567     RMS=    0.7967880343E-02
guidesymcheck> mean and sd:         0.4698803946        0.3333352442 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4962600176        0.3660357841 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21812 E=    -120.055708237713     steps=  120 RMS= 0.66035E-02 Markov E=    -121.180256719625     t=     1334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21813 E=    -120.454635513862     steps=   74 RMS= 0.63793E-02 Markov E=    -121.180256719625     t=     1334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21814 E=    -120.956001965682     steps=  113 RMS= 0.72351E-02 Markov E=    -121.180256719625     t=     1334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21815 E=    -120.917787642110     steps=   79 RMS= 0.59893E-02 Markov E=    -121.180256719625     t=     1334.6
guidesymopt> initial guidesym value for identity orientation=    -20.02031785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60300526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02674515     iterations=     9 aa      1.03577         2.68565        0.896289    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62751174     iterations=    32 aa     0.454578        -2.27305        0.946118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07639408     iterations=     6 aa      2.36450        0.657429        -1.54817    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78673830     iterations=    12 aa      2.24323       -0.358012        0.600525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60300526     iterations=    18 aa    -0.384657         2.00875       -0.593020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19266318     iterations=     6 aa    -0.277591        0.217387        -1.10939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62751174     iterations=    11 aa     -1.52951        0.736489         3.06539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32337871     iterations=     9 aa      1.61698        0.354076        0.202603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62845494     iterations=    10 aa      2.16538       -0.681741        -1.57600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22081084     iterations=     7 aa    -0.310163        -1.11539        -2.84467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12546431     iterations=     9 aa     -1.48628         1.42481         1.99236    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78673830     iterations=    18 aa     -1.33605        -2.30605        -1.32846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29319809     iterations=     8 aa     0.258004E-01    -1.73905        -2.03805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26762793     iterations=     7 aa      1.22589        -1.17924         1.77583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55441541     iterations=    15 aa    -0.644492         2.16966       -0.642716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23905440     iterations=     9 aa    -0.386343         1.26381        0.192527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60300526     iterations=    18 aa     0.462799         2.12607        -1.07321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60300526     iterations=    20 aa      1.29458       -0.360042E-01     1.55607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55441541     iterations=    13 aa     -1.33226         1.74722       -0.246064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60300526     iterations=    11 aa    -0.866912         1.80761       -0.266908    
guidesymopt> BEST orientation guidesym value     -20.78673830     for aa      2.243226294       -0.3580119232        0.6005250513     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9177876     RMS=    0.5989288964E-02
guidesymcheck> mean and sd:         0.4736436933        0.3391313539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4718244658        0.3292125501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21816 E=    -120.606083844869     steps=   90 RMS= 0.57930E-02 Markov E=    -120.917787642110     t=     1334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21817 E=    -118.535108494000     steps=  147 RMS= 0.66782E-02 Markov E=    -120.917787642110     t=     1334.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21818 E=    -121.352890460004     steps=   58 RMS= 0.68967E-02 Markov E=    -120.917787642110     t=     1334.9
guidesymopt> initial guidesym value for identity orientation=    -19.92023800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31829356    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45374128     iterations=    14 aa      1.02195        0.545028         2.25665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31829356     iterations=    19 aa      1.40808        -2.12001         1.33134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22823337     iterations=     7 aa     0.168711         1.29646         1.35707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97644348     iterations=    10 aa     0.370308       -0.155782        -2.74257    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64344790     iterations=     8 aa    -0.982853       -0.773504         2.41993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74603222     iterations=    10 aa      1.88907       -0.501944       -0.105903    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64344790     iterations=    10 aa     0.156135         1.09920        -1.90670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16004171     iterations=    13 aa      1.74495        -1.63750        -1.26511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08678151     iterations=     8 aa     -1.71663       -0.934932         1.95666    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64344790     iterations=    12 aa      2.33204        0.205409        0.808928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18772307     iterations=     8 aa      1.48891        -1.65017        0.365164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08227831     iterations=     8 aa     0.583077        -1.66990         1.41799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23310985     iterations=    15 aa     0.113314        -2.34531        0.570485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19703966     iterations=     9 aa     -1.78685        -1.21710        -1.52927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41957942     iterations=    10 aa      1.67132         1.82057        -1.59713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97644348     iterations=    16 aa     -2.96727        0.763004E-01   -0.362135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45374128     iterations=    17 aa     0.158830E-01    -1.00230        -1.50132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11163081     iterations=    13 aa      1.09530       -0.900582       -0.130278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11811396     iterations=    18 aa     0.982688         1.79509       -0.709176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14657521     iterations=    12 aa     -1.04557         1.59546         1.28612    
guidesymopt> BEST orientation guidesym value     -20.64344790     for aa     0.1561351287         1.099195825        -1.906695913     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3528905     RMS=    0.6896671229E-02
guidesymcheck> mean and sd:         0.4655443311        0.3438349191 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4924108679        0.3721279729 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21819 E=    -119.820701456017     steps=  103 RMS= 0.62074E-02 Markov E=    -121.352890460004     t=     1335.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21820 E=    -120.861818230150     steps=   95 RMS= 0.60043E-02 Markov E=    -121.352890460004     t=     1335.0
guidesymopt> initial guidesym value for identity orientation=    -19.65880092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35043141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74457922     iterations=    19 aa     0.179175         1.63700         1.04608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35043141     iterations=    15 aa      1.06942        0.283022         1.72752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06361595     iterations=    12 aa     -1.51566        0.389488         1.89834    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04050835     iterations=    12 aa    -0.989100        -1.45475         1.43728    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35043141     iterations=    13 aa     0.731708       -0.619168       -0.263396E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92616365     iterations=     6 aa    -0.724419        -1.75953        -2.18369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00260038     iterations=    15 aa     -1.66885        0.684321E-01    0.483621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67276178     iterations=    13 aa    -0.395824E-02    0.374843E-01    -2.35746    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35043141     iterations=    10 aa    -0.617892        -1.15297        -2.46905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53882207     iterations=    10 aa      1.56064        0.269058        -2.06473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74457922     iterations=     8 aa     -1.15001        -1.10389       -0.423606E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35043141     iterations=    13 aa     0.668852         2.40705        -1.18699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59062984     iterations=     8 aa     0.903965         2.64095        0.929247E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04050835     iterations=     9 aa     -1.54740       -0.187573        0.133052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61875390     iterations=     8 aa     -2.24577        -1.88613        0.327078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13258206     iterations=    22 aa    -0.557910       -0.635879       -0.234398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06361595     iterations=    11 aa     -2.08230       -0.969070        -1.66419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75917813     iterations=    11 aa      1.66207         1.41417        -1.63784    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58628169     iterations=    14 aa    -0.773678        0.434527        0.316556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87540699     iterations=     8 aa      1.94767        0.154270         1.30809    
guidesymopt> BEST orientation guidesym value     -20.58628169     for aa    -0.7736780324        0.4345265829        0.3165557636     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8618182     RMS=    0.6004349357E-02
guidesymcheck> mean and sd:         0.4588581828        0.3702328948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4566055301        0.3479584726 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21821 E=    -117.848406794323     steps=   65 RMS= 0.76137E-02 Markov E=    -120.861818230150     t=     1335.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21822 E=    -121.181341719488     steps=   78 RMS= 0.62624E-02 Markov E=    -120.861818230150     t=     1335.1
guidesymopt> initial guidesym value for identity orientation=    -19.80125415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89095709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18214491     iterations=     8 aa    -0.644246        0.491435         2.81877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94277787     iterations=     7 aa      1.05635         1.11767        0.816443E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17286746     iterations=     8 aa     0.527436        -1.77408        0.151843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04752868     iterations=    14 aa      1.38555         1.52536        -2.21567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05011086     iterations=     8 aa      1.77762        0.694633        0.358150E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35374182     iterations=    33 aa     -1.71337       -0.804533        -2.85028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05011086     iterations=    10 aa      1.86975       -0.835966        -1.00693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18214491     iterations=    14 aa     0.397596        0.397313       -0.472578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97293517     iterations=     6 aa      2.93622        0.479282        0.170873    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89095709     iterations=    12 aa    -0.953091       -0.655907         2.32924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38321821     iterations=     8 aa      1.30254        -2.16385         1.34187    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89095709     iterations=    11 aa    -0.779309        0.429584        0.306330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38321821     iterations=     9 aa     0.340553        0.981718        0.731907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26590940     iterations=     9 aa     0.679004         2.13102        -2.04054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33097014     iterations=     7 aa      2.27854        0.601771       -0.697919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05011086     iterations=     9 aa     -1.25849        0.320413E-01   -0.644730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33097014     iterations=    11 aa    -0.880349       -0.318392        -1.08823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33097014     iterations=    31 aa      2.11870        0.931949       -0.543499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16645785     iterations=     9 aa    -0.940061         1.58886        -1.60672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52087744     iterations=    21 aa    -0.335275         2.28892       -0.685187    
guidesymopt> BEST orientation guidesym value     -20.89095709     for aa     0.3176359235         1.072450930        -2.189088721     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1813417     RMS=    0.6262405148E-02
guidesymcheck> mean and sd:         0.4341543371        0.3352005110 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4212291512        0.3212299904 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4941222343        2.3659713303       -2.9139712445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21823 E=    -119.431526568904     steps=  112 RMS= 0.77581E-02 Markov E=    -121.181341719488     t=     1335.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21824 E=    -120.735734788362     steps=   69 RMS= 0.63303E-02 Markov E=    -121.181341719488     t=     1335.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21825 E=    -119.301667002608     steps=  167 RMS= 0.61426E-02 Markov E=    -121.181341719488     t=     1335.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21826 E=    -120.698322063257     steps=   79 RMS= 0.72870E-02 Markov E=    -121.181341719488     t=     1335.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21827 E=    -119.831373958248     steps=  104 RMS= 0.72328E-02 Markov E=    -121.181341719488     t=     1335.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21828 E=    -120.604454812331     steps=   90 RMS= 0.59579E-02 Markov E=    -121.181341719488     t=     1335.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21829 E=    -120.369934619037     steps=   93 RMS= 0.52564E-02 Markov E=    -121.181341719488     t=     1335.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21830 E=    -120.609970623949     steps=   89 RMS= 0.55396E-02 Markov E=    -121.181341719488     t=     1335.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21831 E=    -121.182650045247     steps=   81 RMS= 0.74460E-02 Markov E=    -121.181341719488     t=     1335.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21832 E=    -121.206788722635     steps=   65 RMS= 0.53844E-02 Markov E=    -121.182650045247     t=     1335.7
guidesymopt> initial guidesym value for identity orientation=    -19.78497225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46439043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47781394     iterations=    12 aa     -2.30585       -0.211352E-01   -0.944252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14595473     iterations=    10 aa     -2.46917        -1.04006       -0.441191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97317349     iterations=    13 aa    -0.702117        -1.80944        -1.61640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74917408     iterations=    11 aa      1.85159        0.734989        -1.41715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03259155     iterations=    12 aa     -1.23658        0.528565        -1.07276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46439043     iterations=    11 aa      2.35218        0.323698       -0.766792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83039354     iterations=     8 aa     -2.46021        -1.68235        0.800017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02145919     iterations=     8 aa    -0.459708         1.99812        -2.04976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76669952     iterations=    11 aa      1.17310        0.926702        -1.10553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14534897     iterations=    10 aa     0.572191        -1.74892        0.201652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97317349     iterations=     7 aa     -1.32619        0.742645        0.515449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46439043     iterations=    14 aa      2.36627        0.272847       -0.787469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42920223     iterations=     8 aa     0.170481E-01     1.24336         1.49591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42920223     iterations=     9 aa    -0.544896        -2.04085        0.740382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95762128     iterations=     7 aa    -0.122662       -0.360528        0.401160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97317349     iterations=    12 aa     0.872386E-01     1.63465        -1.25386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24302824     iterations=    22 aa     0.811559         2.34121        0.200683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03259155     iterations=    11 aa     -1.26484       -0.126811       -0.212296    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91159180     iterations=    10 aa    -0.928669        0.658487E-01     1.09649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44421405     iterations=     7 aa     0.904782       -0.376025        0.578047    
guidesymopt> BEST orientation guidesym value     -20.91159180     for aa    -0.9286689672        0.6584873165E-01     1.096485120     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2067887     RMS=    0.5384426727E-02
guidesymcheck> mean and sd:         0.4337309542        0.3662560464 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5336430821        1.5336430821       -3.5823783237
guidesymcheck> mean and sd:         0.4224820852        0.3500131971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7386591087        3.2109977705       -2.9172070338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21833 E=    -120.156022514497     steps=  103 RMS= 0.72519E-02 Markov E=    -121.206788722635     t=     1335.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21834 E=    -119.978547532047     steps=  144 RMS= 0.58395E-02 Markov E=    -121.206788722635     t=     1335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21835 E=    -120.479931311509     steps=   74 RMS= 0.58643E-02 Markov E=    -121.206788722635     t=     1335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21836 E=    -121.205557924337     steps=   99 RMS= 0.76290E-02 Markov E=    -121.206788722635     t=     1336.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21837 E=    -120.398804470343     steps=   63 RMS= 0.73737E-02 Markov E=    -121.206788722635     t=     1336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21838 E=    -121.206375211173     steps=   57 RMS= 0.68706E-02 Markov E=    -121.206788722635     t=     1336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21839 E=    -119.127299343494     steps=   87 RMS= 0.66946E-02 Markov E=    -121.206375211173     t=     1336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21840 E=    -121.189057825208     steps=   76 RMS= 0.64300E-02 Markov E=    -121.206375211173     t=     1336.2
guidesymopt> initial guidesym value for identity orientation=    -19.83505776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17354757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19018709     iterations=    13 aa     -1.64074        0.201639        0.411976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18226361     iterations=    14 aa      2.09486        0.813195       -0.641905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18226361     iterations=    17 aa    -0.648781       -0.722684       -0.191951    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74828349     iterations=    12 aa     0.760386E-01     1.02967        -1.79805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18226361     iterations=    14 aa     -1.17472        0.244440        -2.07820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08466417     iterations=    20 aa     -1.94622        0.743511         1.37360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15601023     iterations=     9 aa     -1.71662        -2.29774         1.16096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12504115     iterations=     6 aa      2.06136       -0.521030         1.16002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40999204     iterations=    10 aa    -0.964590         2.02836       -0.359835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08466417     iterations=    23 aa      1.67152       -0.187132         2.08670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32884881     iterations=    22 aa      1.08263        -1.16841        -2.89914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08373202     iterations=     9 aa     0.842377        -1.56567        0.225522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17354757     iterations=     7 aa      1.88250         1.17627        0.188499E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40999204     iterations=     9 aa     0.605353       -0.693129       -0.102784    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74828349     iterations=     9 aa     0.420008         1.07756        -2.32858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88001283     iterations=    11 aa     0.654928         2.72880        0.180849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28065407     iterations=    15 aa     -1.34863         1.46236        0.197840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08373202     iterations=    11 aa      1.70547       -0.860821         1.08087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20569073     iterations=     8 aa    -0.164166        -2.10941         2.10804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05369854     iterations=    12 aa     -1.23285        0.454354        -1.20430    
guidesymopt> BEST orientation guidesym value     -20.74828349     for aa     0.4200082369         1.077561467        -2.328580804     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1890578     RMS=    0.6430009792E-02
guidesymcheck> mean and sd:         0.4505314021        0.3623376056 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7694139870        1.7694139870       -3.7966021014
guidesymcheck> mean and sd:         0.4276449708        0.3239578277 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21841 E=    -121.056258292300     steps=   98 RMS= 0.54578E-02 Markov E=    -121.189057825208     t=     1336.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21842 E=    -121.178419774757     steps=   55 RMS= 0.70250E-02 Markov E=    -121.189057825208     t=     1336.3
guidesymopt> initial guidesym value for identity orientation=    -19.85047839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25835888    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43521031     iterations=     7 aa    -0.686224        -2.08462        0.415600    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19230536     iterations=     7 aa     -2.14237         1.10424        0.805814E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37276657     iterations=    11 aa     0.157651       -0.980564        -1.15465    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77408393     iterations=    10 aa      2.21943         1.34506         1.15297    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77408393     iterations=     8 aa    -0.984512       -0.363738         1.88691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05211574     iterations=     6 aa     0.358693        -1.81841         1.55820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43521031     iterations=    14 aa     -2.28354       -0.279439       -0.848330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08939659     iterations=    13 aa      1.52355        0.525903        -2.31796    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77408393     iterations=     9 aa      1.38605        -1.79651       -0.262209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37276657     iterations=    21 aa    -0.452982        -1.08095        -2.15262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27372989     iterations=    18 aa    -0.674871       -0.639464       -0.218956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27372989     iterations=    15 aa    -0.100836       -0.975257         1.09243    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06203054     iterations=     8 aa    -0.358510         2.44203        0.396197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06847346     iterations=    13 aa     0.513531       -0.936542        -2.84124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05211574     iterations=     5 aa      1.63655        -1.09645        -1.95632    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77408393     iterations=     9 aa    -0.370327        0.842395       -0.911185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14246190     iterations=     6 aa      1.18946        -1.18054        -1.40464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21265670     iterations=    11 aa     -1.63887        -2.02919       -0.160202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25835888     iterations=    17 aa    -0.306963       -0.944456         1.24375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30129893     iterations=     7 aa     0.699199        -2.24668         1.34614    
guidesymopt> BEST orientation guidesym value     -20.77408393     for aa    -0.9845118889       -0.3637382302         1.886913586     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1784198     RMS=    0.7025037641E-02
guidesymcheck> mean and sd:         0.4471035760        0.3554557163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7822075482        1.7822075482       -3.8082012722
guidesymcheck> mean and sd:         0.4306972371        0.3247730041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21843 E=    -119.826971793103     steps=  127 RMS= 0.73242E-02 Markov E=    -121.178419774757     t=     1336.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21844 E=    -120.747090309954     steps=  210 RMS= 0.66804E-02 Markov E=    -121.178419774757     t=     1336.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21845 E=    -118.820457457604     steps=  119 RMS= 0.67712E-02 Markov E=    -121.178419774757     t=     1336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21846 E=    -121.206097546239     steps=  104 RMS= 0.65926E-02 Markov E=    -121.178419774757     t=     1336.6
guidesymopt> initial guidesym value for identity orientation=    -19.76802784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48642808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04138430     iterations=    11 aa    -0.580557        -1.25823         1.45642    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48642808     iterations=    10 aa     0.603201         2.20698        0.465788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06577741     iterations=     9 aa     -2.40334        -1.68896        0.148219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38117926     iterations=     9 aa      1.25648         2.29926        -1.35180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03608915     iterations=    14 aa     -1.26618        -2.15751        0.469748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13207920     iterations=     9 aa      2.15275         2.20641        0.239744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07528733     iterations=    13 aa      1.73106       -0.838668         1.10850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97516545     iterations=     9 aa    -0.501595        0.227498        -2.85616    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48642808     iterations=    13 aa     -1.01897        0.276722E-01    -1.65278    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90060834     iterations=    18 aa    -0.617740        0.637990       -0.266907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16747006     iterations=     7 aa    -0.672852        0.411917         2.90216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38117926     iterations=    18 aa    -0.208251        -1.13693        -1.89418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23108241     iterations=     8 aa      1.36063        0.758545E-01     1.77576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48642808     iterations=    20 aa     -1.61980         2.12894         1.25610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18156239     iterations=    12 aa      2.07181        -1.71460        -1.96176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06936728     iterations=     6 aa      1.29662         1.73492        0.656551    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90060834     iterations=    14 aa    -0.740999E-01    0.988094        -1.55308    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90060834     iterations=    14 aa    -0.963970       -0.558986         2.17748    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04138430     iterations=     7 aa    -0.516632         1.75457        -2.55603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48642808     iterations=    13 aa      2.37266        -1.21454        -1.24741    
guidesymopt> BEST orientation guidesym value     -20.90060834     for aa    -0.7409990775E-01    0.9880938606        -1.553081883     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2060975     RMS=    0.6592580676E-02
guidesymcheck> mean and sd:         0.4321472055        0.3602457413 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4233913416        0.3496527809 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7410227659        3.1713966795       -2.9216370340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21847 E=    -120.730894934924     steps=   80 RMS= 0.74876E-02 Markov E=    -121.206097546239     t=     1336.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21848 E=    -120.074533552143     steps=   94 RMS= 0.57071E-02 Markov E=    -121.206097546239     t=     1336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21849 E=    -120.812170932801     steps=   56 RMS= 0.71573E-02 Markov E=    -121.206097546239     t=     1336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21850 E=    -120.875632676474     steps=   55 RMS= 0.74145E-02 Markov E=    -121.206097546239     t=     1336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21851 E=    -120.811779086771     steps=   59 RMS= 0.53955E-02 Markov E=    -121.206097546239     t=     1336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21852 E=    -120.929908442763     steps=  153 RMS= 0.58753E-02 Markov E=    -121.206097546239     t=     1337.0
guidesymopt> initial guidesym value for identity orientation=    -19.76010065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55247196    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88609804     iterations=     9 aa     -1.74925       -0.429697         1.45437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73181361     iterations=     8 aa      1.30547        0.783275E-02     2.31450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85111484     iterations=    12 aa     -1.27267        0.179929         1.98498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39033798     iterations=    16 aa     -1.58416        -1.38742        0.115539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86220237     iterations=    11 aa     0.854916        -1.00131        0.735069    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55247196     iterations=    12 aa     0.304187E-01   -0.945411         1.31923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19935760     iterations=     8 aa     0.760962       -0.525246E-01    -2.02124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84347201     iterations=     8 aa     -2.50084        -1.53893        0.871015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86118513     iterations=    12 aa      2.02157        0.413336        -2.39460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86118513     iterations=     9 aa      1.07386        -1.39841        0.647618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04122394     iterations=     8 aa     0.134954        -1.54679         2.01735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86220237     iterations=     8 aa      1.80690        0.519260         2.52181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18257539     iterations=     9 aa     -1.05708        0.348055        0.488517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86220237     iterations=    12 aa     0.354516         1.87709       -0.637439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36151779     iterations=    16 aa    -0.387926E-01    -2.49434        -1.09482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88609804     iterations=    13 aa     -1.64861        -1.59067        -2.31860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39033798     iterations=    13 aa    -0.505808         1.28104         2.33819    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55247196     iterations=    11 aa    -0.564268       -0.666075       -0.500448E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86106758     iterations=    27 aa    -0.801579        -1.23634        -1.20277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19935760     iterations=    14 aa    -0.519448E-02    0.671272         1.14884    
guidesymopt> BEST orientation guidesym value     -20.55247196     for aa     0.3041866540E-01   -0.9454111480         1.319226502     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9299084     RMS=    0.5875263768E-02
guidesymcheck> mean and sd:         0.4628320172        0.3182370289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4925828807        0.3556194894 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21853 E=    -120.604839908492     steps=  105 RMS= 0.59902E-02 Markov E=    -120.929908442763     t=     1337.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21854 E=    -120.399666937294     steps=   66 RMS= 0.74163E-02 Markov E=    -120.929908442763     t=     1337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21855 E=    -119.270144871752     steps=  140 RMS= 0.58034E-02 Markov E=    -120.929908442763     t=     1337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21856 E=    -118.832859705300     steps=   98 RMS= 0.77080E-02 Markov E=    -120.929908442763     t=     1337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21857 E=    -120.462708951175     steps=  115 RMS= 0.67289E-02 Markov E=    -120.929908442763     t=     1337.3
guidesymopt> initial guidesym value for identity orientation=    -20.11002299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55768902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31622096     iterations=     8 aa     -2.67639        0.959960E-02    -1.00599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46592681     iterations=    20 aa     -1.85666        -2.06933         1.65490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16367087     iterations=     9 aa      1.90022        0.720146E-01   -0.860113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46592681     iterations=     7 aa    -0.434281        -1.22451        -1.92590    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56706381     iterations=    11 aa     0.798527         2.43335        -1.21039    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71364009     iterations=    13 aa      2.41984        -1.10452        -1.20606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56706381     iterations=    13 aa      1.00603        0.286982E-01     1.28137    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71364009     iterations=     8 aa      2.07586         1.00143       -0.451757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04407051     iterations=     9 aa     0.210780         1.11250         2.13424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56706381     iterations=    13 aa     0.713697       -0.599817       -0.599848E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55768902     iterations=    17 aa      2.29267        0.457918        0.969621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55768902     iterations=    30 aa     0.707109         1.18072        -2.53565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25168451     iterations=    15 aa     -1.59128        -1.13675        -1.82566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31622096     iterations=    12 aa     0.449576        -2.39916        0.536252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22033378     iterations=     8 aa     -1.14878        0.251267         1.77082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20835639     iterations=     8 aa      1.91581        0.444597       -0.212968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46592681     iterations=    30 aa      1.22476        0.893216         2.51836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04407051     iterations=    13 aa     0.571247        -1.04819        -2.35339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43198406     iterations=    23 aa     -2.43929        -1.72666        0.869520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56706381     iterations=    11 aa     0.374222         2.44079        -1.08137    
guidesymopt> BEST orientation guidesym value     -20.71364009     for aa      2.075864424         1.001434945       -0.4517566520     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4627090     RMS=    0.6728899833E-02
guidesymcheck> mean and sd:         0.4822705352        0.3713587184 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648697290        0.3584167996 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7231500737        3.2291861429       -3.6933758707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21858 E=    -119.493830139298     steps=   81 RMS= 0.58068E-02 Markov E=    -120.462708951175     t=     1337.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21859 E=    -120.879551759138     steps=   62 RMS= 0.67685E-02 Markov E=    -120.462708951175     t=     1337.4
guidesymopt> initial guidesym value for identity orientation=    -20.20013178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62916239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30374281     iterations=    10 aa    -0.899545E-01   -0.437298E-01    0.452530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53291171     iterations=    25 aa     -1.95259        -2.18704        -1.54468    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46141416     iterations=    12 aa     0.384868         2.69809       -0.608023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41310031     iterations=     7 aa    -0.636866        0.994741       -0.686137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16324952     iterations=    10 aa     -1.05926         2.71611        0.862814    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62916239     iterations=     9 aa     -1.64456         1.45704       -0.194209E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00575823     iterations=     6 aa     0.673982        -1.18115        0.918742E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21276620     iterations=     7 aa      1.09194        -1.15467         1.53111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04582088     iterations=     6 aa     0.345827        -3.02754        0.296261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55188793     iterations=    19 aa      2.02927       -0.831639        0.329007    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94886011     iterations=    22 aa     0.858169       -0.899618         2.63177    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94886011     iterations=    15 aa     0.255534         2.32392        0.592900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30374281     iterations=    16 aa    -0.350467E-01   -0.114711         2.09450    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94886011     iterations=    12 aa      2.01937        -2.15691        -1.37153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30374281     iterations=    18 aa    -0.240785E-01   -0.122626         2.29946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36745578     iterations=    12 aa     -2.48676       -0.614444       -0.829948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23943673     iterations=    15 aa      1.51667        0.241694       -0.734890E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62916239     iterations=    11 aa    -0.963599         2.01824       -0.463364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46141416     iterations=    10 aa    -0.162061       -0.640724        -1.93195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55188793     iterations=    17 aa     -2.10968        -1.98838        -1.50893    
guidesymopt> BEST orientation guidesym value     -20.94886011     for aa     0.8581694666       -0.8996184460         2.631770617     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8795518     RMS=    0.6768496935E-02
guidesymcheck> mean and sd:         0.4381716903        0.3654305166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7433470003        1.7433470003       -3.6434446808
guidesymcheck> mean and sd:         0.4443882304        0.3564062035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21860 E=    -119.546390899446     steps=   83 RMS= 0.71796E-02 Markov E=    -120.879551759138     t=     1337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21861 E=    -119.403742306085     steps=  182 RMS= 0.72055E-02 Markov E=    -120.879551759138     t=     1337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21862 E=    -120.685544823907     steps=   71 RMS= 0.73725E-02 Markov E=    -120.879551759138     t=     1337.6
guidesymopt> initial guidesym value for identity orientation=    -19.98765375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14911712    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14866610     iterations=     7 aa      1.00666       -0.436611        -2.72290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07310555     iterations=    12 aa    -0.230262         1.52153        0.265870    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38380737     iterations=    10 aa      1.16412       -0.347527        -1.73556    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71168305     iterations=    15 aa    -0.923208       -0.185668        -1.28769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02317071     iterations=    20 aa    -0.396238         1.10185         2.58160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38380737     iterations=     8 aa     -2.04185       -0.604975       -0.469657    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71168305     iterations=    10 aa    -0.935731       -0.156707        -1.34769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43305498     iterations=    13 aa     0.349300        -2.27200       -0.815616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94721243     iterations=    10 aa     0.952981         2.68637        0.838019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08981525     iterations=    13 aa     0.377929       -0.793242        -1.74027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43305498     iterations=    15 aa      1.27599        -1.77865       -0.307281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91984478     iterations=    23 aa    -0.371380        0.238904        0.547077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28992527     iterations=    16 aa      1.01551         1.60173         1.13858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43305498     iterations=    10 aa      1.19236        -1.84343       -0.361455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25267911     iterations=    15 aa     0.929713        0.488165       -0.851501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34117488     iterations=    16 aa     0.824464         1.61117        -2.63107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78186178     iterations=     9 aa     -1.42751         1.74787        -1.06077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08068396     iterations=    11 aa     0.796369        -1.33810        0.415321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94721243     iterations=    10 aa    -0.189233        0.767687        -2.46751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97534038     iterations=     8 aa      1.01908         1.24241         2.09441    
guidesymopt> BEST orientation guidesym value     -20.71168305     for aa    -0.9232077748       -0.1856676425        -1.287690577     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6855448     RMS=    0.7372471440E-02
guidesymcheck> mean and sd:         0.4617680473        0.3590954345 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4593153422        0.3515846501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21863 E=    -121.147973580002     steps=   58 RMS= 0.65178E-02 Markov E=    -120.685544823907     t=     1337.7
guidesymopt> initial guidesym value for identity orientation=    -19.97333666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15440243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66540096     iterations=    13 aa    -0.111053       -0.949952         1.09233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46905311     iterations=    18 aa     0.613079        -2.18440       -0.696695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46905311     iterations=    17 aa    -0.733643        0.624219       -0.662419E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95529715     iterations=     7 aa     -1.32231       -0.836128        -1.33487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15759093     iterations=    13 aa      1.48174       -0.145894       -0.294091    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66540096     iterations=    15 aa    -0.416727         2.37620        0.903236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12585007     iterations=    11 aa     0.562677         2.68341       -0.649418    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66540096     iterations=    12 aa    -0.973891       -0.140000        -1.33852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88129782     iterations=    12 aa     -2.59316       -0.586101         1.70813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94578717     iterations=     8 aa     -1.49093       -0.136783        0.435247    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66540096     iterations=    21 aa      2.25920        -1.56932        -1.33117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95529715     iterations=    12 aa      2.13234        0.207763        -1.76727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37528937     iterations=    17 aa    -0.461097        -2.17575        0.773424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15440243     iterations=    11 aa      1.73494         2.39117        0.431100E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12949071     iterations=     9 aa     -2.63917        -1.81362       -0.119452    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66540096     iterations=    13 aa      2.44771       -0.569415        -1.08582    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46905311     iterations=    12 aa    -0.988245        0.165884        0.923947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37528937     iterations=    13 aa     -2.23722        0.404822E-01   -0.817973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07398817     iterations=    14 aa     -1.04073         2.33907        -1.79218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12949071     iterations=    19 aa      2.89314        0.996395        0.842656E-01
guidesymopt> BEST orientation guidesym value     -20.66540096     for aa    -0.4167270620         2.376200646        0.9032358681     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1479736     RMS=    0.6517764294E-02
guidesymcheck> mean and sd:         0.4637594908        0.3500916469 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4733600781        0.3671706854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5987608726        2.0263293128       -3.9734664399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21864 E=    -120.328088011687     steps=  109 RMS= 0.73475E-02 Markov E=    -121.147973580002     t=     1337.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21865 E=    -120.141381477757     steps=   75 RMS= 0.73333E-02 Markov E=    -121.147973580002     t=     1337.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21866 E=    -119.810030938387     steps=   87 RMS= 0.76001E-02 Markov E=    -121.147973580002     t=     1337.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21867 E=    -120.414029885994     steps=  172 RMS= 0.65514E-02 Markov E=    -121.147973580002     t=     1338.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21868 E=    -120.354938396133     steps=  107 RMS= 0.79710E-02 Markov E=    -121.147973580002     t=     1338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21869 E=    -121.147175284553     steps=   61 RMS= 0.79101E-02 Markov E=    -121.147973580002     t=     1338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21870 E=    -120.551684448131     steps=   94 RMS= 0.75709E-02 Markov E=    -121.147175284553     t=     1338.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21871 E=    -120.185031750702     steps=   63 RMS= 0.70115E-02 Markov E=    -121.147175284553     t=     1338.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21872 E=    -121.127314164143     steps=   77 RMS= 0.76550E-02 Markov E=    -121.147175284553     t=     1338.3
guidesymopt> initial guidesym value for identity orientation=    -20.02280193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56345792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42678899     iterations=     7 aa    -0.623551        0.440243        0.311213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47845050     iterations=    11 aa     0.469410E-01    0.874781        0.750965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31579719     iterations=     9 aa     0.338084       -0.510710       -0.308813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29464930     iterations=    10 aa      1.86831       -0.728164        0.260964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11224050     iterations=    17 aa     -2.00548       -0.258972E-02     1.82996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50912883     iterations=    16 aa     0.542984         1.12783        -2.38922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29975218     iterations=    11 aa      2.11358         2.01995       -0.164491E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30626925     iterations=    19 aa     -1.35715       -0.195739        -1.16364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29975218     iterations=     9 aa    -0.260264        0.114357        -2.44402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29464930     iterations=     6 aa     -1.02958        0.508351        0.206225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18048731     iterations=    22 aa     -1.33055        -2.12184        0.326246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16812478     iterations=     8 aa      2.79558        -1.11820        0.594890E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18586083     iterations=    14 aa     0.504248        0.525599        0.515903    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56345792     iterations=    21 aa     0.343969       -0.813681       -0.791703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29975218     iterations=    10 aa    -0.195020       -0.105897       -0.630791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82827747     iterations=    10 aa    -0.839559        -2.58217         1.00390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50912883     iterations=    14 aa    -0.679511        0.649693       -0.119512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05263295     iterations=     5 aa     0.245499         1.61177         2.24081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51067434     iterations=     9 aa     -2.05993       -0.661028       -0.473440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05263295     iterations=     8 aa      1.20585       -0.358651       -0.634600    
guidesymopt> BEST orientation guidesym value     -20.56345792     for aa     0.9442114800        0.7441267203         2.594434931     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1273142     RMS=    0.7655037208E-02
guidesymcheck> mean and sd:         0.5050273391        0.3296414107 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5053526630        0.3594722759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5858484124        2.2432523418       -3.6939151868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21873 E=    -120.470317148522     steps=   82 RMS= 0.71701E-02 Markov E=    -121.127314164143     t=     1338.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21874 E=    -119.948490756493     steps=  111 RMS= 0.63255E-02 Markov E=    -121.127314164143     t=     1338.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21875 E=    -118.909664788921     steps=   98 RMS= 0.54824E-02 Markov E=    -121.127314164143     t=     1338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21876 E=    -121.134819230164     steps=   60 RMS= 0.78811E-02 Markov E=    -121.127314164143     t=     1338.5
guidesymopt> initial guidesym value for identity orientation=    -20.02025025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66014802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66014802     iterations=     9 aa     0.336558E-01     1.07978        -1.63244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43438607     iterations=    10 aa     -2.11861        -2.14594         1.00459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57999360     iterations=     7 aa     0.516888       -0.668527       -0.298199    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40363734     iterations=    10 aa    -0.378990        -2.16060        0.367544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50052015     iterations=    16 aa      1.90680       -0.989143        0.536048    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66014802     iterations=    14 aa     -1.07090       -0.399220         1.94258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57999360     iterations=    24 aa     0.961925        0.488979         2.26764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76469057     iterations=     8 aa     -1.66439         2.12196         1.28674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42453252     iterations=    11 aa     0.115062        0.851592        0.576441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57999360     iterations=    12 aa     0.291100       -0.822793       -0.894786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47604312     iterations=     7 aa     -1.83041         2.02747        -1.51934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01171517     iterations=     9 aa    -0.612952        -1.39708        -2.05859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50052015     iterations=    17 aa     0.134141         1.13064        -1.36882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38148981     iterations=    20 aa    -0.170678        0.792871        -1.10150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10874613     iterations=     6 aa    -0.998982        -1.16788        -2.17624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15042115     iterations=    10 aa    -0.205777        0.712770E-01    -2.28337    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76469057     iterations=     9 aa    -0.219153       -0.912120        0.916207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01321422     iterations=     8 aa     0.794479        -1.21126        -1.77431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57999360     iterations=     8 aa     -1.15151         2.01308       -0.303961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38105336     iterations=    21 aa     0.620014        0.840083       -0.650089    
guidesymopt> BEST orientation guidesym value     -20.76469057     for aa     -1.664387092         2.121956065         1.286736875     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1348192     RMS=    0.7881106996E-02
guidesymcheck> mean and sd:         0.4600224862        0.3354325233 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5731827687        1.5731827687       -3.6794976543
guidesymcheck> mean and sd:         0.4480613203        0.3283371035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21877 E=    -120.479130537972     steps=   59 RMS= 0.73586E-02 Markov E=    -121.134819230164     t=     1338.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21878 E=    -120.561096267557     steps=   94 RMS= 0.78895E-02 Markov E=    -121.134819230164     t=     1338.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21879 E=    -120.337787994122     steps=   64 RMS= 0.71846E-02 Markov E=    -121.134819230164     t=     1338.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21880 E=    -120.353829795826     steps=   79 RMS= 0.75635E-02 Markov E=    -121.134819230164     t=     1338.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21881 E=    -121.128551750031     steps=   62 RMS= 0.76099E-02 Markov E=    -121.134819230164     t=     1338.8
guidesymopt> initial guidesym value for identity orientation=    -19.99667396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69500643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56871810     iterations=    14 aa     -2.57648       -0.151781E-01    -1.04521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32424697     iterations=    11 aa    -0.323858       -0.924349        -1.56904    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69500643     iterations=    18 aa     -1.05746       -0.363105         1.89377    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85001512     iterations=    14 aa     0.425204         2.23764        0.571541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56871810     iterations=    18 aa     0.258195        0.809698        0.258336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43994445     iterations=    12 aa      1.13266       -0.642212        -2.24096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39992754     iterations=    16 aa    -0.497721E-01    -1.86829         2.05965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44317545     iterations=    15 aa    -0.127369       -0.730408        -1.77002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26849150     iterations=     8 aa      2.70690        -1.46107       -0.324365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26849150     iterations=     9 aa    -0.224515       -0.511314E-01    -1.24422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56871810     iterations=    20 aa     0.253297        0.811487        0.269846    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85001512     iterations=    19 aa    -0.230896       -0.931228        0.871925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56871810     iterations=    11 aa     0.476520        0.704228       -0.279313    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85001512     iterations=    11 aa      1.85951         1.23379       -0.298158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56871810     iterations=    13 aa      1.14612       -0.394068        -2.66972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98447043     iterations=    10 aa    -0.490754        -2.30286         1.59463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65805458     iterations=    14 aa     0.228531       -0.858803        -1.04935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88949933     iterations=     8 aa     0.678133E-01   -0.668234        -2.51245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09879065     iterations=    14 aa    -0.217962       -0.105543         2.58033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01939262     iterations=    10 aa     0.229071         1.67135       -0.700889    
guidesymopt> BEST orientation guidesym value     -20.85001512     for aa      1.859513278         1.233789558       -0.2981582919     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1285518     RMS=    0.7609865123E-02
guidesymcheck> mean and sd:         0.4358673017        0.3114919963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4043681510        1.4043681510       -3.6892107914
guidesymcheck> mean and sd:         0.4357747974        0.3259913456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4426925508        2.3477018240       -3.4510391301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21882 E=    -119.752267026722     steps=   78 RMS= 0.61322E-02 Markov E=    -121.128551750031     t=     1338.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21883 E=    -119.757220883646     steps=  135 RMS= 0.63093E-02 Markov E=    -121.128551750031     t=     1338.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21884 E=    -119.987148170381     steps=   85 RMS= 0.63428E-02 Markov E=    -121.128551750031     t=     1339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21885 E=    -120.253560630729     steps=   82 RMS= 0.74742E-02 Markov E=    -121.128551750031     t=     1339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21886 E=    -121.096328152612     steps=  100 RMS= 0.57797E-02 Markov E=    -121.128551750031     t=     1339.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.00298092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17852306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23111280     iterations=    17 aa      1.60280        -2.25235       -0.778642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32143580     iterations=     6 aa    -0.137977       -0.234587        0.530575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92716888     iterations=     7 aa     0.769263         1.12047        -2.57866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73290969     iterations=    24 aa    -0.187109        0.920607         1.25163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17852306     iterations=    14 aa      1.71735         1.41068       -0.127947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68824465     iterations=    14 aa     -2.01861       -0.841656       -0.452371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32910005     iterations=     7 aa     0.447915E-01    0.262467        -1.83144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73290969     iterations=    13 aa     0.469969        0.738398       -0.178772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73370739     iterations=    11 aa     -2.00411        -2.06262         1.32811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06962610     iterations=    19 aa     0.103335        -1.77548        -2.21642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92716888     iterations=    18 aa     0.980972E-02     1.08073        -1.55359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73290969     iterations=    19 aa     0.191380        0.861898        0.472638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22714675     iterations=    13 aa    -0.480413        -1.60965         2.16580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25438332     iterations=    23 aa      1.16727       -0.732897         1.30765    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17852306     iterations=    14 aa     0.996520       -0.972847         2.80326    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26425383     iterations=    11 aa    -0.471963         1.93505        0.719822E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39991596     iterations=    19 aa     -1.29109       -0.819648        0.517630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73290969     iterations=    13 aa     0.913472        0.305093        -1.44584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68824465     iterations=    11 aa     -2.14472       -0.560706       -0.607540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73370739     iterations=    13 aa    -0.205890         2.37049       -0.692923    
guidesymopt> BEST orientation guidesym value     -21.17852306     for aa      1.045877224       -0.9580232797         2.854085424     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0963282     RMS=    0.5779668960E-02
guidesymcheck> mean and sd:         0.4094370715        0.3340946902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6359638664        1.6359638664       -3.7090149268
guidesymcheck> mean and sd:         0.4083061291        0.3198208975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4517769878        3.0877408542       -3.7090149268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21887 E=    -119.027124365537     steps=  121 RMS= 0.49601E-02 Markov E=    -121.096328152612     t=     1339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21888 E=    -119.122921166496     steps=   99 RMS= 0.70067E-02 Markov E=    -121.096328152612     t=     1339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21889 E=    -120.885049863438     steps=   83 RMS= 0.47839E-02 Markov E=    -121.096328152612     t=     1339.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21890 E=    -120.107009021968     steps=  110 RMS= 0.77212E-02 Markov E=    -121.096328152612     t=     1339.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21891 E=    -120.351592533369     steps=   84 RMS= 0.68017E-02 Markov E=    -121.096328152612     t=     1339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21892 E=    -119.931018925052     steps=   78 RMS= 0.78018E-02 Markov E=    -121.096328152612     t=     1339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21893 E=    -119.488503922704     steps=  178 RMS= 0.77699E-02 Markov E=    -121.096328152612     t=     1339.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21894 E=    -120.772219990389     steps=  135 RMS= 0.67547E-02 Markov E=    -121.096328152612     t=     1339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21895 E=    -119.305524199753     steps=   81 RMS= 0.76763E-02 Markov E=    -121.096328152612     t=     1339.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21896 E=    -121.220567681000     steps=   58 RMS= 0.76887E-02 Markov E=    -121.096328152612     t=     1339.7
guidesymopt> initial guidesym value for identity orientation=    -20.03437450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51486965    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80084069     iterations=    16 aa     -2.18432         1.75327         1.21832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32012390     iterations=    16 aa     -2.28794        0.828564E-01    -2.07023    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04661826     iterations=     8 aa      1.75599       -0.342016E-01     2.69858    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78431870     iterations=    27 aa      1.13992       -0.584224        -2.28241    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90808131     iterations=    10 aa     0.804728         1.11264        -2.57631    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90808131     iterations=    22 aa    -0.988008        0.232804        0.954647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28687866     iterations=    13 aa      1.54736        0.707417        0.339307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38651678     iterations=     9 aa     0.556878        0.522373        0.245728    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90808131     iterations=    24 aa     0.427454E-02     1.08311        -1.50156    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12685745     iterations=    11 aa     0.367680        -1.05440         2.03323    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12685745     iterations=    11 aa      1.20424         1.88507        0.224387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37733864     iterations=    10 aa     0.785572        0.984494        0.791657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90808131     iterations=     8 aa    -0.161597         1.03007        -1.21405    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12685745     iterations=    20 aa     -1.00878        0.898625        -2.74418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30027360     iterations=     8 aa      2.43866         1.94536        0.354862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90808131     iterations=    15 aa     -1.05662        -2.31190        -1.27453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67776433     iterations=     9 aa     0.630719       -0.611202        0.708547E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30027360     iterations=     9 aa      1.65262        -2.40205       -0.262759E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28687866     iterations=    19 aa    -0.419753        -1.69134         1.77213    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12685745     iterations=    10 aa     0.950532         2.04274        0.367815    
guidesymopt> BEST orientation guidesym value     -21.12685745     for aa     0.9505317407         2.042739434        0.3678145101     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2205677     RMS=    0.7688676605E-02
guidesymcheck> mean and sd:         0.4342050656        0.3529392784 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5107938755        1.5107938755       -3.7151520294
guidesymcheck> mean and sd:         0.4336346881        0.3806562963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.8022630316        3.3130569071       -3.7151520294
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21897 E=    -119.990187096999     steps=   74 RMS= 0.63334E-02 Markov E=    -121.220567681000     t=     1339.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21898 E=    -119.367980250984     steps=   66 RMS= 0.59537E-02 Markov E=    -121.220567681000     t=     1339.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21899 E=    -120.954239924773     steps=   86 RMS= 0.50549E-02 Markov E=    -121.220567681000     t=     1339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21900 E=    -119.817278532219     steps=   72 RMS= 0.72397E-02 Markov E=    -121.220567681000     t=     1339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21901 E=    -121.225006146492     steps=  100 RMS= 0.76212E-02 Markov E=    -121.220567681000     t=     1340.0
guidesymopt> initial guidesym value for identity orientation=    -20.02011527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52317662    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90275458     iterations=    18 aa      1.95962        0.655441        -3.45019    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90275458     iterations=    13 aa    -0.300131E-01    -2.33709       -0.911768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17385844     iterations=     8 aa     0.518228         2.08804        -1.73828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74909383     iterations=    13 aa    -0.556799        0.860422         1.92408    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90275458     iterations=    19 aa      1.16159         1.02605        -2.93680    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09967209     iterations=    10 aa    -0.310538       -0.887618        0.814902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75837334     iterations=    11 aa     -2.04346       -0.796116       -0.491621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26491546     iterations=     7 aa      1.16953         1.34019        0.938849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29246048     iterations=    13 aa      1.64530        -1.40965         1.43301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52317662     iterations=     9 aa     -1.58616         1.68660        0.313038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12217845     iterations=     9 aa     -1.92390        0.347775       -0.256938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32091403     iterations=     8 aa      1.34572        0.953545        -1.39751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90275458     iterations=    28 aa      1.40682        -1.66271       -0.139688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26841794     iterations=    14 aa    -0.444089         2.96156        0.230248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27401371     iterations=    10 aa     -3.18730       -0.573128       -0.326410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03843676     iterations=     8 aa     -1.67685        0.575769E-01    -2.57907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74909383     iterations=    20 aa      1.03302        0.473220E-01    -1.96985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90275458     iterations=    13 aa      1.47588        -1.59906       -0.905327E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12811126     iterations=    25 aa     0.964494        0.916269         2.06460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74909383     iterations=    13 aa     0.262358        0.822281        0.288389    
guidesymopt> BEST orientation guidesym value     -21.09967209     for aa    -0.3105376274       -0.8876175276        0.8149021050     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2250061     RMS=    0.7621227496E-02
guidesymcheck> mean and sd:         0.4370819020        0.3821086639 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.8191385363        1.8191385363       -3.7205379052
guidesymcheck> mean and sd:         0.4381330776        0.3576569668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5508631327        3.3700016691       -3.7205379052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21902 E=    -120.473500016573     steps=   79 RMS= 0.63598E-02 Markov E=    -121.225006146492     t=     1340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21903 E=    -120.432808150804     steps=   72 RMS= 0.52133E-02 Markov E=    -121.225006146492     t=     1340.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21904 E=    -119.123301672043     steps=  117 RMS= 0.57397E-02 Markov E=    -121.225006146492     t=     1340.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21905 E=    -121.187169704907     steps=  111 RMS= 0.79452E-02 Markov E=    -121.225006146492     t=     1340.2
guidesymopt> initial guidesym value for identity orientation=    -20.03681117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07068318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50274192     iterations=    10 aa      1.75708         1.96611        -1.08736    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07068318     iterations=    25 aa     -1.07367       -0.214083         1.70257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07068318     iterations=    11 aa      1.26130        -1.80272       -0.253854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97552859     iterations=    10 aa     -1.07159        0.308118        -1.97619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44730083     iterations=     6 aa     -1.00194         1.23964         1.18015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44730083     iterations=    11 aa     -1.66081        0.743642         1.87186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38809351     iterations=     9 aa    -0.948246        -1.08500        -1.77743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97552859     iterations=    11 aa     -1.04591        0.775550        -2.59435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58625767     iterations=     7 aa    -0.284863        -2.35610        -1.50272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41660555     iterations=    12 aa     0.834170E-01   -0.283930         2.07703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34950002     iterations=    11 aa      1.11497        -1.08046        -2.05476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41660555     iterations=    10 aa     -1.17168         2.78777        0.341098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72707229     iterations=    12 aa      1.33823        0.130202         1.70734    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07068318     iterations=    24 aa      2.34134        0.295271        0.923212    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07068318     iterations=    12 aa    -0.463723        0.852028       -0.622470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28861539     iterations=    12 aa     -1.85264        -1.51660         1.21316    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07068318     iterations=    11 aa    -0.620350        -2.38882        -1.12937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97552859     iterations=    14 aa    -0.776323       -0.512043       -0.401116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92459531     iterations=    12 aa     -1.78226        -1.24472       -0.212037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92459531     iterations=     7 aa      1.07200        0.227465E-01    -1.41200    
guidesymopt> BEST orientation guidesym value     -21.07068318     for aa      2.341339332        0.2952708192        0.9232122244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1871697     RMS=    0.7945175248E-02
guidesymcheck> mean and sd:         0.4712389389        0.3824906455 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.6325325834        1.6325325834       -3.6034202607
      34        1.6442379463        1.6442379463       -3.3742905548
guidesymcheck> suggest replacing atom       34 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21906 E=     -120.3604629371 steps=  121 RMS= 0.72852E-02                               t=     1340.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21907 E=     -120.5059778176 steps=   67 RMS= 0.68604E-02                               t=     1340.4
guidesymcheck> mean and sd:         0.4713717898        0.3664173383 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21908 E=    -120.079336725119     steps=  136 RMS= 0.77433E-02 Markov E=    -121.187169704907     t=     1340.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21909 E=    -121.177895484805     steps=   63 RMS= 0.78825E-02 Markov E=    -121.187169704907     t=     1340.5
guidesymopt> initial guidesym value for identity orientation=    -20.07345205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07948657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67606106     iterations=     8 aa      1.36623       -0.299910        -2.22335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34301563     iterations=     9 aa    -0.445285        0.345717        -1.40714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90612783     iterations=    12 aa    -0.164075E-02     1.07487         1.42598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15651484     iterations=     7 aa     -1.74912        0.823671       -0.965456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74661733     iterations=    21 aa     -1.70101         1.59810       -0.164938E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34160754     iterations=    11 aa     -1.50821       -0.582351        0.468630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96079264     iterations=     8 aa     0.599238        -1.05608         2.34143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74661733     iterations=    15 aa      1.42638         2.35975        -1.15621    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08528933     iterations=    12 aa     0.115822        0.114893E-01   -0.962838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45240256     iterations=     7 aa    -0.669831         1.21254        -1.53003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96079264     iterations=    13 aa     -1.04752        0.109489        -1.65985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96079264     iterations=    14 aa      1.96689        -2.04685        -1.41308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41494828     iterations=    12 aa     0.107618        0.740144        -1.93291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96079264     iterations=    13 aa    -0.915019       -0.290559       -0.908787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96079264     iterations=    16 aa     0.372746        -1.06511         2.02836    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07948657     iterations=    17 aa    -0.887605E-01     1.03351        -1.37104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34301563     iterations=    19 aa      2.62503        0.158880E-01   -0.379187E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07948657     iterations=    18 aa     -1.33437        -2.27542        -1.32645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67606106     iterations=     8 aa    -0.581404         1.12234         1.76550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68858830     iterations=     8 aa    -0.169679        -1.27465        -1.43934    
guidesymopt> BEST orientation guidesym value     -21.07948657     for aa     -1.334373316        -2.275423300        -1.326453172     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1778955     RMS=    0.7882511013E-02
guidesymcheck> mean and sd:         0.4674324987        0.3865717241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7281529329        1.7281529329       -3.3605497451
guidesymcheck> mean and sd:         0.4671954369        0.3635382271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21910 E=    -120.493403182765     steps=  114 RMS= 0.70330E-02 Markov E=    -121.177895484805     t=     1340.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21911 E=    -121.187550143476     steps=  107 RMS= 0.58470E-02 Markov E=    -121.177895484805     t=     1340.7
guidesymopt> initial guidesym value for identity orientation=    -20.05505538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08795267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39267802     iterations=    13 aa     0.210929       -0.252646         2.82690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79876171     iterations=    18 aa     0.920843        0.456282         2.21549    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08795267     iterations=    15 aa     -1.00302        0.892612E-01     1.19792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35630755     iterations=    16 aa      2.64677       -0.151709       -0.801169E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42016858     iterations=    11 aa     -1.04001       -0.896666         1.48664    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08795267     iterations=     7 aa     0.759343         1.09010        -2.58740    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08795267     iterations=    16 aa    -0.890798        0.359570        0.657010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11548635     iterations=    25 aa     0.152789        0.125551       -0.581705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24069638     iterations=     9 aa     0.768786         2.04397        -1.88395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43499163     iterations=     7 aa    -0.339065E-01     1.47638        0.117067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90646283     iterations=    10 aa     -2.35602        0.481719        -1.07568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64331236     iterations=    10 aa     0.760372        0.784628       -0.469097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53333040     iterations=     9 aa    -0.811942       -0.926630        0.163458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35450273     iterations=    10 aa     -1.32486         2.07171        -1.74762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66719521     iterations=    10 aa     -1.14277        -2.02876       -0.749225E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53966287     iterations=     9 aa     -1.26436        -2.04477        0.646134    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08795267     iterations=    12 aa    -0.229247        0.970045        -1.10473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90646283     iterations=    17 aa     0.860325        -1.55593        -3.20744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01992399     iterations=     9 aa    -0.245566       -0.697686        -3.02766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95866163     iterations=    14 aa    -0.943058       -0.221016        -1.04881    
guidesymopt> BEST orientation guidesym value     -21.08795267     for aa    -0.2292473246        0.9700454654        -1.104726737     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1875501     RMS=    0.5847015043E-02
guidesymcheck> mean and sd:         0.4688707739        0.3668369466 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4675508504        0.3873287050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7507121105        2.6874046789       -3.3746360618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21912 E=    -119.677914667573     steps=   86 RMS= 0.79678E-02 Markov E=    -121.187550143476     t=     1340.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21913 E=    -120.346934488670     steps=   91 RMS= 0.71975E-02 Markov E=    -121.187550143476     t=     1340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21914 E=    -120.127510222958     steps=   88 RMS= 0.76244E-02 Markov E=    -121.187550143476     t=     1340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21915 E=    -119.533786513929     steps=  114 RMS= 0.70715E-02 Markov E=    -121.187550143476     t=     1340.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21916 E=    -120.533051649255     steps=  104 RMS= 0.79023E-02 Markov E=    -121.187550143476     t=     1341.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21917 E=    -119.411828910016     steps=   73 RMS= 0.69251E-02 Markov E=    -121.187550143476     t=     1341.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21918 E=    -120.841305982751     steps=   72 RMS= 0.70462E-02 Markov E=    -121.187550143476     t=     1341.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21919 E=    -119.821799593031     steps=  101 RMS= 0.70507E-02 Markov E=    -121.187550143476     t=     1341.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21920 E=    -119.186524355189     steps=  111 RMS= 0.71476E-02 Markov E=    -121.187550143476     t=     1341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21921 E=    -120.525113250683     steps=   81 RMS= 0.74088E-02 Markov E=    -121.187550143476     t=     1341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21922 E=    -120.110708943234     steps=  137 RMS= 0.72626E-02 Markov E=    -121.187550143476     t=     1341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21923 E=    -119.522152923454     steps=  134 RMS= 0.54980E-02 Markov E=    -121.187550143476     t=     1341.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21924 E=    -121.065934101680     steps=   74 RMS= 0.64429E-02 Markov E=    -121.187550143476     t=     1341.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21925 E=    -119.633330551162     steps=  105 RMS= 0.59843E-02 Markov E=    -121.187550143476     t=     1341.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21926 E=    -121.187841873720     steps=   52 RMS= 0.57200E-02 Markov E=    -121.187550143476     t=     1341.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21927 E=    -121.115038201970     steps=   60 RMS= 0.65877E-02 Markov E=    -121.187841873720     t=     1341.5
guidesymopt> initial guidesym value for identity orientation=    -20.05419460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18132244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77541532     iterations=     9 aa    -0.578711        0.843629         2.27394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92323690     iterations=     8 aa     0.500299       -0.666295       -0.409483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32590720     iterations=     7 aa      1.45315       -0.596729       -0.235640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61753775     iterations=     8 aa     0.606410        -2.06461        -1.05939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01202167     iterations=    12 aa      2.33061        -1.13192        -1.24171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19467062     iterations=     4 aa     0.886891        -1.87449         2.14584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01202167     iterations=    13 aa     0.508637        -3.40871        -1.35887    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18132244     iterations=    11 aa      2.01366       -0.957198        0.320513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77541532     iterations=    18 aa     0.132343        0.815331        0.861093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64807504     iterations=    12 aa     0.202332       -0.992122        0.885841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35576637     iterations=    14 aa      2.96441        0.113311       -0.254786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37307240     iterations=    11 aa      1.25196       -0.523358         1.43685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61753775     iterations=    10 aa     -1.18717        0.588936E-01    0.684383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92323690     iterations=     9 aa    -0.890590E-01   -0.955317        -1.78416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36165723     iterations=    11 aa     -1.26694         1.22191        -1.23257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26668983     iterations=    14 aa      1.99746        0.289087         1.77716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22451754     iterations=    17 aa      2.77102         1.45450        0.313658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36165723     iterations=     7 aa     0.189531         2.04179         2.10851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61753775     iterations=     7 aa     -1.13883        0.266003        0.367416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92323690     iterations=    15 aa     0.913850        0.593060         2.38214    
guidesymopt> BEST orientation guidesym value     -21.18132244     for aa      1.766003762        -1.332663795        0.9717503929E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1150382     RMS=    0.6587651306E-02
guidesymcheck> mean and sd:         0.4636915402        0.4009714436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.1523283332        2.1523283332       -3.4086432956
guidesymcheck> mean and sd:         0.4658311334        0.3690170980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21928 E=    -120.121125574485     steps=   94 RMS= 0.77153E-02 Markov E=    -121.115038201970     t=     1341.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21929 E=    -120.322902764698     steps=  104 RMS= 0.73156E-02 Markov E=    -121.115038201970     t=     1341.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21930 E=    -120.919930466794     steps=  147 RMS= 0.51552E-02 Markov E=    -121.115038201970     t=     1341.8
guidesymopt> initial guidesym value for identity orientation=    -20.16145196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28365195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09482734     iterations=    10 aa      2.83127         1.37617       -0.688085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17667196     iterations=     9 aa     -1.19812         1.80336         2.02623    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44506044     iterations=    12 aa    -0.343444        0.838036         1.89271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09482734     iterations=    14 aa    -0.296424E-01   -0.474425        -1.37949    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14713107     iterations=     7 aa     -1.36315       -0.703463        0.594730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43094898     iterations=    17 aa     -1.17810        0.432051        -2.41656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23218530     iterations=    20 aa     -1.96323        -1.01799         1.51755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09482734     iterations=     7 aa    -0.113897       -0.484242        -1.70976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17667196     iterations=    15 aa      1.26732        -2.13377        -2.30447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92859468     iterations=     7 aa      1.42689        -1.57048        0.995353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37270546     iterations=     9 aa     0.608592       -0.537895        0.478028E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26213356     iterations=     8 aa     0.959016        -1.89445        -1.33045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16628020     iterations=    10 aa    -0.926828E-01     1.71817       -0.167352    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44506044     iterations=    12 aa    -0.567395        0.807777         2.30290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11554618     iterations=     6 aa    -0.661017       -0.467438E-01     1.61890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25898087     iterations=    13 aa    -0.728952       -0.691073        -2.28787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10073698     iterations=     8 aa     0.333648       -0.343339        -2.31964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23676114     iterations=    11 aa     0.372274        -1.67512       -0.398742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26213356     iterations=     6 aa     -1.21278        0.414387       -0.418343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28365195     iterations=    18 aa      2.87750        -1.14956        0.198142    
guidesymopt> BEST orientation guidesym value     -20.44506044     for aa    -0.3434441478        0.8380362853         1.892711264     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9199305     RMS=    0.5155238783E-02
guidesymcheck> mean and sd:         0.5576533597        0.5064323872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.5119824683        3.5119824683       -3.4506804837
guidesymcheck> mean and sd:         0.5234648643        0.3590450817 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21931 E=    -120.366317727060     steps=   85 RMS= 0.79411E-02 Markov E=    -120.919930466794     t=     1341.9
guidesymopt> initial guidesym value for identity orientation=    -20.55754963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67020267    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11030069     iterations=    11 aa      1.36651         2.71666         1.54336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64664653     iterations=    19 aa     0.643611         2.14067        -1.07811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79640952     iterations=    10 aa     -2.44727        0.953178        -1.19266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41525904     iterations=     6 aa    -0.367069         1.80354         1.62784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50082057     iterations=    12 aa     -1.54034        0.677360         1.59855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67461969     iterations=     5 aa    -0.715885       -0.641601       -0.661391    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11030069     iterations=    10 aa     0.664346         1.12976        -2.41230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20475045     iterations=    25 aa    -0.169882       -0.334592        -1.55736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55846785     iterations=    10 aa     -1.86600        -2.11702         1.36568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79640952     iterations=    13 aa     0.122750        0.922536         1.00928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79640952     iterations=    10 aa     0.714179        0.542364       -0.460564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56313426     iterations=    15 aa     -1.20195         1.13958        -2.33578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44736440     iterations=    11 aa    -0.100217       -0.884043        -1.05629    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11030069     iterations=    12 aa    -0.204599        -2.34815       -0.979098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67020267     iterations=     9 aa    -0.236777E-01    0.776679E-01    0.217115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79640952     iterations=    12 aa      1.07958       -0.579481        -2.53277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67020267     iterations=     7 aa     0.588868        -3.00337        0.784415E-03
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65948217     iterations=    11 aa      1.33030         1.53003         1.16444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44736440     iterations=    16 aa      1.10502        0.210026         2.41392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52186684     iterations=    11 aa    -0.502210       -0.241928        0.152082    
guidesymopt> BEST orientation guidesym value     -21.11030069     for aa      1.366511335         2.716660885         1.543357127     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3663177     RMS=    0.7941123447E-02
guidesymcheck> mean and sd:         0.4858141734        0.4917499069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.5475712340        2.5475712340       -3.6089845375
       9        2.5657279351        2.5657279351       -3.5007429156
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21932 E=     -119.6648222835 steps=   98 RMS= 0.78495E-02                               t=     1342.0
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21933 E=     -118.9256070117 steps=   41 RMS= 0.60600E-02                               t=     1342.0
guidesymcheck> mean and sd:         0.4518185521        0.3741317576 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.6515100977        3.1864293385       -3.2328758157
      10        1.6566025197        1.8464579872       -3.1257380475
guidesymcheck> suggest replacing atom       10 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21934 E=     -119.4659556439 steps=   81 RMS= 0.69481E-02                               t=     1342.0
guidesymcheck> suggest replacing atom       52 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21935 E=     -119.1008559838 steps=   92 RMS= 0.53952E-02                               t=     1342.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21936 E=    -120.151376774763     steps=  142 RMS= 0.48940E-02 Markov E=    -120.366317727060     t=     1342.2
guidesymopt> initial guidesym value for identity orientation=    -20.46484920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87844439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75712012     iterations=    17 aa    -0.158901       -0.781410        0.767838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72156712     iterations=    13 aa      1.25121         2.03850        -1.41034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03074006     iterations=    14 aa    -0.952542       -0.129141E-01   -0.279683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82525633     iterations=    13 aa     0.917996        -2.28101         1.54340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45364764     iterations=    10 aa     0.390220        0.173173        0.820401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44132829     iterations=     8 aa     -1.74714         1.43767         1.99698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76389826     iterations=     9 aa    -0.548474        0.385250         2.61094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82525633     iterations=     8 aa    -0.242348         1.37989         1.97871    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51829448     iterations=    11 aa     0.206319        0.487646         1.49203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65369352     iterations=    17 aa    -0.239180         2.00481        -1.96435    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94873684     iterations=    16 aa     -1.03290       -0.522061         2.04655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82525633     iterations=    10 aa     -1.99062       -0.420199       -0.505293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58112367     iterations=     7 aa     -1.13537        -1.59520        -1.37223    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94873684     iterations=    12 aa    -0.569728        0.765747       -0.508676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87683320     iterations=     8 aa     -1.93845        -1.81626         1.24890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42358279     iterations=    10 aa      1.30307       -0.790904        0.767929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42358279     iterations=    11 aa    -0.141725         1.70813       -0.701176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76389826     iterations=    10 aa     -1.30594        -2.31120       -0.873111E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44564497     iterations=    10 aa    -0.538642        -2.14141       -0.435705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44132829     iterations=    10 aa     0.343388E-01    -1.53108         1.00043    
guidesymopt> BEST orientation guidesym value     -20.94873684     for aa     -1.032902334       -0.5220608562         2.046551112     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1513768     RMS=    0.4894039843E-02
guidesymcheck> mean and sd:         0.4569126710        0.3716393468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6926299324        1.6926299324       -2.5981357448
guidesymcheck> mean and sd:         0.5040032429        0.5036700814 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.5577540564        3.8923424220       -3.7263380454
      15        2.6180018315        4.1407476042       -3.4847296331
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21937 E=     -119.6286092209 steps=   51 RMS= 0.77060E-02                               t=     1342.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21938 E=     -119.3319288950 steps=  109 RMS= 0.68884E-02                               t=     1342.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21939 E=    -119.112501743081     steps=   72 RMS= 0.76169E-02 Markov E=    -120.151376774763     t=     1342.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21940 E=    -119.385137405547     steps=  139 RMS= 0.69761E-02 Markov E=    -120.151376774763     t=     1342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21941 E=    -119.835434599370     steps=   68 RMS= 0.73021E-02 Markov E=    -120.151376774763     t=     1342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21942 E=    -120.150262047358     steps=   66 RMS= 0.59274E-02 Markov E=    -120.151376774763     t=     1342.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21943 E=    -119.854210039143     steps=   71 RMS= 0.60143E-02 Markov E=    -120.150262047358     t=     1342.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21944 E=    -119.747042189170     steps=  136 RMS= 0.72594E-02 Markov E=    -120.150262047358     t=     1342.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21945 E=    -119.940699478002     steps=  143 RMS= 0.79233E-02 Markov E=    -120.150262047358     t=     1342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21946 E=    -119.105123309176     steps=  120 RMS= 0.55373E-02 Markov E=    -120.150262047358     t=     1342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21947 E=    -119.702071222661     steps=  100 RMS= 0.72912E-02 Markov E=    -120.150262047358     t=     1342.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21948 E=    -120.041233253436     steps=   79 RMS= 0.62949E-02 Markov E=    -120.150262047358     t=     1342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21949 E=    -119.656342921757     steps=  233 RMS= 0.79585E-02 Markov E=    -120.150262047358     t=     1343.0
guidesymopt> initial guidesym value for identity orientation=    -20.93333067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96835183    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82617745     iterations=    10 aa    -0.423379       -0.500345        -1.29197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81377289     iterations=    13 aa     -1.61780        0.977809        0.948710    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31495372     iterations=    11 aa     -1.05308        0.438179        -1.99255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.25485959     iterations=    12 aa      1.18909        0.905834         2.71665    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33750135     iterations=    13 aa      2.38057       -0.139239        0.860153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76837570     iterations=    11 aa     0.936196       -0.406637       -0.556091    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.33750135     iterations=    14 aa    -0.638100E-01    -2.34378       -0.753229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96260627     iterations=     9 aa      1.67331        -2.54483       -0.387761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.25485959     iterations=    23 aa      2.13593         1.72827        -1.51139    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34548789     iterations=    10 aa    -0.743377        -2.09785        0.567735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25485959     iterations=    16 aa     0.560280       -0.836662       -0.154016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99454659     iterations=    13 aa      1.50166        0.776086        -1.69362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.33750135     iterations=    32 aa     0.166900         1.01075        -1.56877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.33750135     iterations=    14 aa    -0.673963        0.619179        0.262433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99875299     iterations=    13 aa     -1.58989        0.565312       -0.570055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25485959     iterations=     8 aa      1.21035        0.378572         2.14840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99454659     iterations=     9 aa     -1.74135       -0.929393        -1.49476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82617745     iterations=     7 aa     -2.93040        0.344817        0.924067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72983548     iterations=     9 aa      1.06739       -0.337190       -0.533288    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36328967     iterations=     9 aa     -2.42360        0.443114        -1.13492    
guidesymopt> BEST orientation guidesym value     -21.36328967     for aa     -2.423600746        0.4431138195        -1.134918300     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6563429     RMS=    0.7958546652E-02
guidesymcheck> mean and sd:         0.4541980785        0.3512203935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1731736059        2.1731736059       -3.5591100462
guidesymcheck> mean and sd:         0.4473330371        0.3044778768 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21950 E=    -118.493702734208     steps=  110 RMS= 0.63742E-02 Markov E=    -119.656342921757     t=     1343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21951 E=    -119.055139707272     steps=   76 RMS= 0.71392E-02 Markov E=    -119.656342921757     t=     1343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21952 E=    -119.667482884949     steps=  138 RMS= 0.69812E-02 Markov E=    -119.656342921757     t=     1343.2
guidesymopt> initial guidesym value for identity orientation=    -20.62335203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33220293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85527571     iterations=    11 aa    -0.908500         1.23168        0.979541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97646306     iterations=    18 aa    -0.971687         2.40931         1.16941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82493517     iterations=     8 aa     -1.22929       -0.539120        0.432156    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96485132     iterations=    17 aa     0.451673        -2.30740       -0.788910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73572584     iterations=     9 aa     -1.39394        0.886419         1.08373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99680641     iterations=    11 aa     -1.04881       -0.674752E-01     1.60948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73572584     iterations=    10 aa     -1.93365       -0.519735E-02     1.89040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64364040     iterations=    16 aa      1.30196       -0.764273       -0.318861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96117083     iterations=    23 aa     0.518083         2.50482        0.523058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73572584     iterations=     9 aa    -0.577470        -1.59198        -1.01017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92680368     iterations=    13 aa      1.01884       -0.175426E-01     1.22193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71044398     iterations=    14 aa     -1.83622        -1.96882        0.688427E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79250915     iterations=     6 aa    -0.173400         2.03103        0.767320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85527571     iterations=     8 aa      1.44697        0.894852        -1.65850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75157042     iterations=    11 aa      1.15563        0.934611        -1.98112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64364040     iterations=     8 aa      1.52815        0.358055        0.897381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71044398     iterations=    16 aa      3.29482       -0.671316        0.609340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04246537     iterations=    12 aa      1.56825       -0.368239        -2.28584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96485132     iterations=    12 aa      2.19909       -0.520298        0.432438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99680641     iterations=     8 aa    -0.356574E-01     1.00981        -1.33503    
guidesymopt> BEST orientation guidesym value     -21.33220293     for aa      1.710017359        -2.004833241         1.359479635     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.6674829     RMS=    0.6981183929E-02
guidesymcheck> mean and sd:         0.4276546937        0.3416916444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8909381453        1.8909381453       -3.6793463739
guidesymcheck> mean and sd:         0.4451168845        0.3397085686 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21953 E=    -117.928108388160     steps=   89 RMS= 0.77983E-02 Markov E=    -119.667482884949     t=     1343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21954 E=    -119.461407177874     steps=  139 RMS= 0.62296E-02 Markov E=    -119.667482884949     t=     1343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21955 E=    -119.011951072887     steps=   86 RMS= 0.62120E-02 Markov E=    -119.667482884949     t=     1343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21956 E=    -119.344473782881     steps=  105 RMS= 0.70171E-02 Markov E=    -119.667482884949     t=     1343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21957 E=    -118.886565148896     steps=  123 RMS= 0.70824E-02 Markov E=    -119.667482884949     t=     1343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21958 E=    -118.741518646202     steps=  127 RMS= 0.57129E-02 Markov E=    -119.667482884949     t=     1343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21959 E=    -119.721207058630     steps=  152 RMS= 0.69628E-02 Markov E=    -119.667482884949     t=     1343.7
guidesymopt> initial guidesym value for identity orientation=    -20.95320496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97539685    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22022954     iterations=    10 aa     -1.22430         1.21036        -2.79130    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23616318     iterations=    10 aa      1.04533        0.416090E-01     1.27391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81597843     iterations=    12 aa     -1.01700        -1.18304        -1.66425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65061269     iterations=    11 aa     0.148226E-01   -0.433501        -2.83280    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.51689582     iterations=    14 aa     0.563579        -2.39375         1.04150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05773971     iterations=    10 aa     0.798989       -0.691152         2.31191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.22022954     iterations=    19 aa      2.04291        0.576117       -0.733789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.44951518     iterations=    11 aa     0.134141         1.11425        -1.93949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97539685     iterations=     8 aa     0.659116E-01   -0.800449E-01     1.32713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98626302     iterations=     9 aa      1.82390        -1.33866        -2.02562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09683745     iterations=    17 aa      3.26192        -1.43856         1.06052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22022954     iterations=    16 aa      2.13100        0.344224       -0.866950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87612475     iterations=     6 aa      1.56610         1.63324        0.249460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.23616318     iterations=    15 aa     0.613215E-01    -1.08787        -1.56638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83582932     iterations=     7 aa     -1.34436        0.125397        0.137317E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.51689582     iterations=    11 aa     0.957000        0.187139        -1.09048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.38996135     iterations=    10 aa      2.10508        -1.65998         1.83258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.44951518     iterations=    17 aa    -0.360737        -2.45594        -1.11027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12980695     iterations=     8 aa      1.79985       -0.751505         1.69574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12980695     iterations=    14 aa     0.882756         1.33014       -0.952395    
guidesymopt> BEST orientation guidesym value     -21.51689582     for aa     0.5635789894        -2.393752711         1.041503262     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7212071     RMS=    0.6962763783E-02
guidesymcheck> mean and sd:         0.3881828838        0.2857108447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3189168607        1.3189168607       -3.6034376575
guidesymcheck> mean and sd:         0.4257320689        0.3660597794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1194313626        3.4383482233       -3.6034376575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21960 E=    -120.031414851570     steps=  120 RMS= 0.76000E-02 Markov E=    -119.721207058630     t=     1343.8
guidesymopt> initial guidesym value for identity orientation=    -20.47990918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82320876    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89134275     iterations=    18 aa     0.238891         2.14994        0.658327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85673362     iterations=    13 aa      1.42402        0.805796        0.652856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87928148     iterations=    12 aa     -1.04387        0.303281        -2.31264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53364880     iterations=    12 aa     0.843845E-01    0.434523        -3.07116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50572229     iterations=     8 aa    -0.117528E-02    0.533823E-01   -0.147325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47166273     iterations=     8 aa     -1.89114       -0.130990         1.66316    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09720070     iterations=    20 aa     -1.07454       -0.276697         1.59418    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28561166     iterations=    16 aa     -1.92140       -0.874415       -0.516911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65020969     iterations=    12 aa     -2.43747       -0.941613         1.47537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09720070     iterations=    14 aa    -0.167842         1.07136        -1.44193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45897414     iterations=    13 aa    -0.313376        0.651958        0.850793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47229582     iterations=     9 aa     -1.13836         1.43313        0.511038    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28561166     iterations=     9 aa     0.850689E-03    -2.19089        0.857720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55947311     iterations=    10 aa    -0.468503E-01    0.286794         1.15550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32081062     iterations=    11 aa     0.451967        -2.98336        0.777092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55947311     iterations=    12 aa      1.89134        -2.32278        0.369374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09720070     iterations=    20 aa      2.14247       -0.483031        0.460159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65020969     iterations=     8 aa     -1.91849         1.03304        0.666213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89134275     iterations=    20 aa     -1.16108       -0.102250        -1.47043    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28561166     iterations=    20 aa    -0.101744E-01     1.16416         1.30326    
guidesymopt> BEST orientation guidesym value     -21.28561166     for aa    -0.1017435650E-01     1.164157889         1.303262558     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0314149     RMS=    0.7599966413E-02
guidesymcheck> mean and sd:         0.4455429001        0.3566465864 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8223501071        1.8223501071       -3.3687343017
guidesymcheck> mean and sd:         0.4281127112        0.3141474548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.3987005516        2.7974011031       -3.7938593653
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21961 E=    -118.710667074701     steps=   98 RMS= 0.75349E-02 Markov E=    -120.031414851570     t=     1343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21962 E=    -119.825372271281     steps=  148 RMS= 0.74404E-02 Markov E=    -120.031414851570     t=     1344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21963 E=    -119.803978629397     steps=   64 RMS= 0.59854E-02 Markov E=    -120.031414851570     t=     1344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21964 E=    -119.517545566433     steps=  125 RMS= 0.66762E-02 Markov E=    -120.031414851570     t=     1344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21965 E=    -119.784273483714     steps=   76 RMS= 0.74696E-02 Markov E=    -120.031414851570     t=     1344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21966 E=    -119.760101845935     steps=  109 RMS= 0.72219E-02 Markov E=    -120.031414851570     t=     1344.2
guidesymopt> initial guidesym value for identity orientation=    -20.45178889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90564616    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19014764     iterations=    23 aa      2.23317       -0.748127E-01    0.598630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90564616     iterations=    10 aa      2.12474         1.07725       -0.428843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90564616     iterations=     9 aa    -0.162155       -0.813102        0.879115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90564616     iterations=    15 aa    -0.192654        -3.68018       -0.893528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32222418     iterations=    12 aa     0.590067        -1.11580         1.56254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07147510     iterations=    11 aa     -1.72400         2.47788        -1.71391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73386173     iterations=    11 aa     0.796003E-01     2.38926       -0.880205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53683680     iterations=    15 aa     -1.57790        0.573991         1.63147    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19014764     iterations=    12 aa     -1.03665       -0.102184         1.21521    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19014764     iterations=    10 aa    -0.216243         1.05441        -1.46626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90564616     iterations=    18 aa     0.102130       -0.877526         1.46511    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19014764     iterations=    17 aa    -0.386795        0.957491        -1.13827    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36004497     iterations=    19 aa     -2.55823         1.43362       -0.674233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90564616     iterations=    12 aa    -0.211010       -0.794313        0.760796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60470786     iterations=    12 aa     0.233847         3.09354       -0.267835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60470786     iterations=    22 aa      3.04871        -1.29730        0.482353E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19014764     iterations=    13 aa    -0.897825        0.382263        0.299868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56273383     iterations=    19 aa    -0.299321        -1.29741        0.902061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74881960     iterations=     9 aa      1.55687       -0.700410       -0.862947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77001714     iterations=    11 aa      2.38671         1.96376        -1.41332    
guidesymopt> BEST orientation guidesym value     -21.19014764     for aa     -1.036651833       -0.1021844641         1.215214257     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7601018     RMS=    0.7221866205E-02
guidesymcheck> mean and sd:         0.4968378105        0.5122674606 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.9147002045        2.9147002045       -3.1184817581
guidesymcheck> mean and sd:         0.4920418047        0.5202881263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.1366245067        3.0160977730       -3.1928773639
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21967 E=    -119.796665247190     steps=   95 RMS= 0.73935E-02 Markov E=    -119.760101845935     t=     1344.3
guidesymopt> initial guidesym value for identity orientation=    -20.15808797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80468831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45486814     iterations=     7 aa    -0.658065        0.527402        0.643764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21188170     iterations=    14 aa     0.343289        -1.99801        0.449773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81299419     iterations=     8 aa     0.851400        0.639355       -0.448361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33707380     iterations=     8 aa     -1.27127        0.308519       -0.931434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26310173     iterations=    13 aa      1.62787        0.935507        0.669869E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19233587     iterations=    18 aa     -1.63289        -1.19357        -1.57654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26482411     iterations=     7 aa      3.04680       -0.373298        0.511781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33707380     iterations=     8 aa    -0.832753        -1.02117         1.00425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72356428     iterations=    16 aa      2.42662       -0.499854       -0.956938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39621090     iterations=    11 aa      1.26570         1.26983         2.24966    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81299419     iterations=    14 aa    -0.823115         1.12141         2.30916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70368154     iterations=    13 aa    -0.590951E-02    -1.19485        -1.69992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72022631     iterations=    13 aa     0.717189       -0.559454        0.157167    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81299419     iterations=    24 aa     0.903746        0.576443       -0.586149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80468831     iterations=     9 aa      2.40086       -0.667273        -1.30189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80468831     iterations=    10 aa      2.06351        0.786510       -0.682407    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81299419     iterations=    15 aa      1.25418       -0.293728        -1.99274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72022631     iterations=    15 aa      1.03796        0.394213         2.03635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70368154     iterations=     7 aa     0.111283        -1.15523        -1.52301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17430018     iterations=     9 aa    -0.103858E-01   -0.555079       -0.888360E-01
guidesymopt> BEST orientation guidesym value     -20.81299419     for aa    -0.8231146912         1.121413033         2.309156979     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7966652     RMS=    0.7393531642E-02
guidesymcheck> mean and sd:         0.4877295832        0.3958399942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7922534476        1.7922534476       -3.7299869821
guidesymcheck> mean and sd:         0.4567901191        0.3470963903 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7519073989        3.5441608465       -3.7299869821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21968 E=    -119.385226506510     steps=   77 RMS= 0.79913E-02 Markov E=    -119.796665247190     t=     1344.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21969 E=    -118.235788556226     steps=   99 RMS= 0.77679E-02 Markov E=    -119.796665247190     t=     1344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21970 E=    -119.796851119500     steps=   83 RMS= 0.60415E-02 Markov E=    -119.796665247190     t=     1344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21971 E=    -119.649098019713     steps=   91 RMS= 0.69716E-02 Markov E=    -119.796851119500     t=     1344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21972 E=    -119.848724918196     steps=   67 RMS= 0.77822E-02 Markov E=    -119.796851119500     t=     1344.6
guidesymopt> initial guidesym value for identity orientation=    -20.14545994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32412289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77787871     iterations=    15 aa     -1.11886        -1.70751        0.107106    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67045564     iterations=    15 aa      1.07089        0.419579E-01     1.26228    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39058707     iterations=     6 aa     -1.46427       -0.460403        0.270328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77787871     iterations=    19 aa      1.29054        -1.03279        -2.69031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42519647     iterations=    12 aa     0.439458         2.33454        0.751232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67045564     iterations=    19 aa      1.02917       -0.132560        0.960016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32894261     iterations=    17 aa      2.43464        0.748873       -0.544314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39058707     iterations=    17 aa      1.61589       -0.181562       -0.380980    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77787871     iterations=    14 aa     0.182634         1.13127        0.903220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39058707     iterations=     8 aa     0.892237E-01    -2.08503         2.16714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42519647     iterations=     9 aa     0.236979         2.39488        0.832419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27936649     iterations=    20 aa    -0.466186       -0.619093       -0.432462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35778808     iterations=    17 aa     -1.08570       -0.344087         2.41293    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77787871     iterations=    12 aa     0.855428        0.706759       -0.384825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23820834     iterations=    10 aa     -1.42025        -2.46298       -0.191102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99949832     iterations=    13 aa      2.77475        0.709504       -0.822511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67045564     iterations=    23 aa    -0.259103E-01    -1.14330        -1.70277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23820834     iterations=     8 aa     0.485547       -0.198891E-01    -2.99524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71743256     iterations=    15 aa    -0.455501        0.911837       -0.990943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14331094     iterations=     8 aa     0.310111        0.943361       -0.256600    
guidesymopt> BEST orientation guidesym value     -20.77787871     for aa     0.1826344362         1.131272508        0.9032195976     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8487249     RMS=    0.7782176714E-02
guidesymcheck> mean and sd:         0.4814234467        0.3728909550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.9129934447        1.9129934447       -3.4839463147
guidesymcheck> mean and sd:         0.4814246940        0.3670958924 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.6112999353        2.4833037602       -3.4185131494
      58        1.7091172537        1.7670389451       -3.8425933007
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21973 E=     -119.9351487604 steps=  102 RMS= 0.55560E-02                               t=     1344.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21974 E=     -119.8495455955 steps=   47 RMS= 0.66014E-02                               t=     1344.7
guidesymcheck> new minimum improves the energy from     -119.8487249     to     -119.9351488    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21975 E=    -119.787522411368     steps=  136 RMS= 0.65111E-02 Markov E=    -119.935148760413     t=     1344.8
guidesymopt> initial guidesym value for identity orientation=    -20.52476206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67725142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27766893     iterations=     6 aa      1.75867        -1.36148         1.83077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47613200     iterations=     6 aa      2.05904        -2.15758        0.832992    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90244966     iterations=    10 aa     0.630507        0.730835       -0.197760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84562162     iterations=    10 aa     0.547714       -0.795089       -0.210771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28250288     iterations=     6 aa    -0.663449       -0.476407        -2.00108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62877704     iterations=    10 aa     0.394491        -1.94182        -2.05059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54797450     iterations=    11 aa      2.13101       -0.371204         1.65438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67725142     iterations=    27 aa     -1.98407        -2.31360        0.169043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74310360     iterations=     7 aa     -1.11421         2.25704       -0.424681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30070418     iterations=    14 aa    -0.198328         1.86933       -0.263172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74310360     iterations=     8 aa     -2.30568        -1.50158        0.895302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84562162     iterations=    10 aa      1.86135         1.96738        -1.40960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59842204     iterations=    10 aa     -1.55896       -0.357582         2.23680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28250288     iterations=     6 aa     0.722711       -0.357419         1.93252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62877704     iterations=     9 aa     -1.60972       -0.262412        0.248420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67725142     iterations=    14 aa     -2.78589         1.13282       -0.744238E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63527894     iterations=     9 aa     -1.59396       -0.752104        0.885512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30785142     iterations=     7 aa     0.994055         2.97412        0.497890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44867447     iterations=     7 aa     -2.03882        -1.02616        -1.16056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26294289     iterations=    19 aa     -1.88676       -0.178346        -1.99866    
guidesymopt> BEST orientation guidesym value     -20.90244966     for aa     0.6305072067        0.7308353879       -0.1977597350     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7875224     RMS=    0.6511106071E-02
guidesymcheck> mean and sd:         0.4631039714        0.3157725897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5060222497        1.5060222497       -3.6992279940
guidesymcheck> mean and sd:         0.4873077361        0.3617186423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8598031283        3.3658253780       -3.6992279940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21976 E=    -118.525543115623     steps=   93 RMS= 0.67486E-02 Markov E=    -119.787522411368     t=     1344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21977 E=    -119.369956154890     steps=  114 RMS= 0.72950E-02 Markov E=    -119.787522411368     t=     1345.0
guidesymopt> initial guidesym value for identity orientation=    -20.33018028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60091457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37030441     iterations=    14 aa      2.21907         1.95921        -1.11064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05913590     iterations=     8 aa     -1.82330         1.28118        -1.46889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42763269     iterations=    17 aa     -1.92442         1.12113        0.295820    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67577532     iterations=    15 aa    -0.399891E-01   -0.952725         1.50922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16722790     iterations=     9 aa     -1.75991       -0.967907         2.49497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42782703     iterations=    20 aa     0.553446         2.31566       -0.967780    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67577532     iterations=    11 aa     -1.73980         2.21557         1.28662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36984937     iterations=    14 aa     -1.17106        -1.55610       -0.952627    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67577532     iterations=     7 aa    -0.968880        0.253238        -1.81226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34603217     iterations=    15 aa     -1.00040       -0.117305         1.69864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42763269     iterations=    10 aa     -2.12774        0.754717        0.497470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60091457     iterations=     9 aa     -2.35533       -0.107121       -0.951258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05633049     iterations=     8 aa     0.236484       -0.860794        -2.66841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42763269     iterations=    10 aa    -0.640651         2.17248       -0.533830    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67577532     iterations=    10 aa     0.282135         2.38668        0.736108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16763693     iterations=     7 aa      1.08277        -1.18076       -0.934865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60091457     iterations=    11 aa     0.870298        0.475723       -0.783191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36984937     iterations=     7 aa     -1.15503        0.893981         1.45087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94904903     iterations=    19 aa    -0.824491        -2.86086       -0.760425    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67577532     iterations=    20 aa    -0.837095       -0.273100       -0.756806    
guidesymopt> BEST orientation guidesym value     -20.67577532     for aa    -0.3998905500E-01   -0.9527246739         1.509224165     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3699562     RMS=    0.7295035769E-02
guidesymcheck> mean and sd:         0.4886515066        0.3664997191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6335500300        1.6335500300       -2.8779870235
guidesymcheck> mean and sd:         0.5063738844        0.4220848626 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8033625274        3.2410701405       -3.5344889343
      22        2.0806928620        2.6375904178       -3.3035114160
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21978 E=     -119.5738512628 steps=  112 RMS= 0.73175E-02                               t=     1345.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      21979 E=     -118.6915019496 steps=   77 RMS= 0.71935E-02                               t=     1345.1
guidesymcheck> new minimum improves the energy from     -119.3699562     to     -119.5738513    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21980 E=    -118.276602606274     steps=  155 RMS= 0.77479E-02 Markov E=    -119.573851262755     t=     1345.2
guidesymopt> initial guidesym value for identity orientation=    -20.20285524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47522345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06563794     iterations=     8 aa    -0.157126         1.53597        0.860734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16347007     iterations=    11 aa    -0.613119        -1.91961         1.32849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82292027     iterations=    14 aa     0.550142        0.425135       -0.630322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73797589     iterations=    21 aa      2.68962        -1.33176         1.45326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73797589     iterations=    10 aa     0.228999E-01    -2.32799        0.733437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43487173     iterations=    17 aa      1.02135         1.05193        -1.43415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29704980     iterations=     6 aa     0.818372         2.67330        0.252945E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29743615     iterations=     8 aa     0.596530       -0.216521       -0.912497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14501287     iterations=     9 aa    -0.522886        0.149974        0.105263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70281382     iterations=    10 aa      1.47609         2.22484        -1.34291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69093094     iterations=    13 aa     -1.64656        -3.56476       -0.487879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73797589     iterations=    11 aa     -1.97581        -1.08628       -0.424957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42236875     iterations=    10 aa      1.16144         1.37045         1.39153    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99969177     iterations=    18 aa     0.318294         2.06730        0.691746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70396329     iterations=    15 aa     0.406423        -2.32827       -0.598498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47522345     iterations=    12 aa     0.135533        0.258325E-01    0.452766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14501287     iterations=     5 aa    -0.105755        0.653487        -2.09118    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99969177     iterations=    15 aa    -0.868039       -0.718453       -0.307323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23263757     iterations=    14 aa    -0.462012       -0.431434         1.04395    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99969177     iterations=    13 aa    -0.929745       -0.647359       -0.455532    
guidesymopt> BEST orientation guidesym value     -20.99969177     for aa    -0.9297447032       -0.6473588533       -0.4555324571     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5738513     RMS=    0.7747864016E-02
guidesymcheck> mean and sd:         0.4498309961        0.3378110600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4424330356        0.3356173344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6876466790        2.9370022326       -3.3077602509
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21981 E=    -119.338131954276     steps=   57 RMS= 0.70339E-02 Markov E=    -119.573851262755     t=     1345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21982 E=    -119.714157693195     steps=   95 RMS= 0.79855E-02 Markov E=    -119.573851262755     t=     1345.3
guidesymopt> initial guidesym value for identity orientation=    -19.96517244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11641237    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75158065     iterations=    10 aa     0.786021        0.396144        -2.37953    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50016941     iterations=    18 aa      1.56979         1.55672       -0.259708    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07943740     iterations=    13 aa     -1.36645        0.575912        0.690701    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51364549     iterations=     9 aa     -2.25156       -0.106865       -0.803905    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51364549     iterations=    11 aa     0.577982        0.828680        0.378001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50016941     iterations=    18 aa     -1.99549         1.77390         1.34166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94567973     iterations=     8 aa    -0.148189       -0.129634       -0.806530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97012731     iterations=    14 aa      1.73055        -1.21944         1.99768    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51364549     iterations=     9 aa     -1.73408        -1.25684       -0.149827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50016941     iterations=    22 aa     0.585057       -0.983313         1.99381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95202562     iterations=    18 aa    -0.609610        -1.58234        -1.24900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95202562     iterations=     6 aa    -0.489450E-02     1.63332       -0.673712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97012731     iterations=    16 aa      1.45644        0.718733        -1.04838    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51364549     iterations=     8 aa     0.830252        0.570393       -0.279914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39387692     iterations=    15 aa     -1.03886        0.856074         2.46691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22928043     iterations=    11 aa     -2.24001        -1.04487        0.751826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50016941     iterations=    13 aa     -1.19457        0.359155        -2.36134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11641237     iterations=    10 aa      3.25906        0.234084       -0.816432E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93791569     iterations=    15 aa    -0.313435        -1.59090         1.97883    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62061892     iterations=    23 aa     -2.28268       -0.906868E-01    0.733066    
guidesymopt> BEST orientation guidesym value     -20.62061892     for aa     -2.282678079       -0.9068680248E-01    0.7330657169     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7141577     RMS=    0.7985506128E-02
guidesymcheck> mean and sd:         0.4990790045        0.3986287112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0013544541        2.0013544541       -3.8495411110
guidesymcheck> mean and sd:         0.4931520047        0.3558896182 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21983 E=    -119.324224638847     steps=   80 RMS= 0.78512E-02 Markov E=    -119.714157693195     t=     1345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21984 E=    -118.125129051726     steps=  131 RMS= 0.61231E-02 Markov E=    -119.714157693195     t=     1345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21985 E=    -118.610964525110     steps=   95 RMS= 0.79780E-02 Markov E=    -119.714157693195     t=     1345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21986 E=    -119.715879156298     steps=   66 RMS= 0.75802E-02 Markov E=    -119.714157693195     t=     1345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21987 E=    -119.352107682522     steps=  206 RMS= 0.78668E-02 Markov E=    -119.715879156298     t=     1345.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21988 E=    -119.643710025556     steps=   81 RMS= 0.69369E-02 Markov E=    -119.715879156298     t=     1345.8
guidesymopt> initial guidesym value for identity orientation=    -19.82400378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60385128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52974021     iterations=    19 aa      1.44979         2.08058        -1.25439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73074979     iterations=    11 aa     -1.35825        -1.48946         1.84644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52974021     iterations=     8 aa     -2.37524        -1.20749         1.38290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52974021     iterations=    21 aa     0.818485         2.25061        -1.03678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79975234     iterations=    10 aa      1.73240        -2.32136       -0.681295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56106133     iterations=    17 aa      1.07326       -0.530848        -2.11731    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60385128     iterations=    13 aa    -0.619077        0.670117        0.180966E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56106133     iterations=     8 aa     0.854944        0.452144       -0.410735    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00217599     iterations=     7 aa     -1.03288        -1.52343         1.60016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56106133     iterations=    13 aa     -1.90560        -1.08003       -0.219401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00217599     iterations=    14 aa     0.211839         2.22464        -2.22539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52974021     iterations=    21 aa     0.253988       -0.953411       -0.663074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56106133     iterations=    18 aa     -1.28266        -1.78077        0.268448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52974021     iterations=    19 aa     0.654096       -0.714895        0.221203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99563234     iterations=    14 aa    -0.335025         2.10295        -1.69017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76226734     iterations=     7 aa     -1.54989         1.83413       -0.523480    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60385128     iterations=    18 aa     -1.03580       -0.628946E-01     1.65053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52974021     iterations=    12 aa    -0.834896         2.02099       -0.260715    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60385128     iterations=    11 aa      2.22437       -0.596870        0.612215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52974021     iterations=    12 aa     -2.42721       -0.293616         1.12600    
guidesymopt> BEST orientation guidesym value     -20.60385128     for aa     -1.035795673       -0.6289457672E-01     1.650527513     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6437100     RMS=    0.6936879308E-02
guidesymcheck> mean and sd:         0.4726432139        0.3608153802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7007280759        1.7007280759       -2.8058862959
guidesymcheck> mean and sd:         0.5002503543        0.3977795792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7963610088        2.5708539987       -3.7882672713
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21989 E=    -119.868749007424     steps=  107 RMS= 0.59070E-02 Markov E=    -119.643710025556     t=     1345.9
guidesymopt> initial guidesym value for identity orientation=    -19.70054699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56298098    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56298098     iterations=    15 aa     -1.26798        0.488453E-01    -1.58129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28511728     iterations=    13 aa     -1.54709         1.40474        0.141033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96768494     iterations=    13 aa      1.17599        -1.19997        -1.20022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55768670     iterations=    10 aa    -0.332219E-01    0.966286        -1.39381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13256582     iterations=    10 aa      2.16730       -0.637809       -0.777678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96768494     iterations=    13 aa     0.334118         2.34965        -2.30114    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56298098     iterations=     9 aa    -0.109530        -1.18316         1.10118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17953322     iterations=    23 aa     -2.10211        0.910810        0.639349    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28511728     iterations=    12 aa     -2.05695        0.647205        0.654980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75146831     iterations=     7 aa      1.79777        0.198514E-01    0.513341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82816484     iterations=     7 aa    -0.119416        -1.67401         1.40419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55768670     iterations=    13 aa      1.04971        -2.02261       -0.324432    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56298098     iterations=    12 aa     -1.31843        0.368087        -1.97497    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55768670     iterations=     8 aa    -0.292415        -2.42581       -0.908343    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56298098     iterations=    10 aa     0.104727        -1.23119         1.40984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34608109     iterations=    21 aa    -0.804090        -2.21584        0.594651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55768670     iterations=    10 aa    -0.988394       -0.536631E-01     1.55933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55768670     iterations=    13 aa     -1.01011       -0.176445         1.77526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95051011     iterations=     8 aa      2.63265       -0.793554       -0.865343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17953322     iterations=    19 aa    -0.275779        -1.00323        -1.54509    
guidesymopt> BEST orientation guidesym value     -20.56298098     for aa     -1.267976447        0.4884526956E-01    -1.581287983     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8687490     RMS=    0.5907010087E-02
guidesymcheck> mean and sd:         0.4735735552        0.3349450936 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4579742578        0.3261279116 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6127831059        2.8899468310       -2.9819728547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21990 E=    -119.452814247450     steps=  118 RMS= 0.65804E-02 Markov E=    -119.868749007424     t=     1346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21991 E=    -119.697228754998     steps=   82 RMS= 0.52894E-02 Markov E=    -119.868749007424     t=     1346.0
guidesymopt> initial guidesym value for identity orientation=    -19.91347099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68949581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11085567     iterations=    12 aa     -1.35368         1.05445        -1.01879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69518019     iterations=    10 aa      1.05588         2.28642        -1.17180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02971891     iterations=    10 aa      1.46471        0.899743        -1.90098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04493583     iterations=    14 aa     0.157063        0.106974         1.61646    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15334350     iterations=    11 aa     -1.15976       -0.228905         1.27056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68949581     iterations=    19 aa    -0.909699        0.163943         1.09128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93499549     iterations=    11 aa     -3.05746       -0.442086        0.304377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09221473     iterations=     6 aa     0.835462         2.29375        0.133679    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69518019     iterations=    14 aa    -0.247713        -1.05949        -1.75178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68949581     iterations=    10 aa      2.23367       -0.625678        0.511147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49626574     iterations=    12 aa     -2.26622       -0.103575       -0.613748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99360831     iterations=    10 aa     0.671799        -1.00764         1.13596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35704005     iterations=    11 aa     0.613719       -0.362315        -1.95086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68949581     iterations=    13 aa     0.439510E-01    0.982889        -1.58257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68949581     iterations=     8 aa    -0.942217       -0.882694         2.75538    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02971891     iterations=    10 aa     -2.00961       -0.407550         2.44225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15334350     iterations=    14 aa      1.95864         1.28507         1.26861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49288719     iterations=     8 aa     0.674592E-01    -1.29139         1.36125    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69518019     iterations=     9 aa      1.10542        0.289746         2.00657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01153054     iterations=     9 aa     -1.50741         1.02915         2.48340    
guidesymopt> BEST orientation guidesym value     -20.69518019     for aa      1.105418784        0.2897457310         2.006571404     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6972288     RMS=    0.5289422810E-02
guidesymcheck> mean and sd:         0.4261102345        0.2995607925 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5013111324        1.5013111324       -3.2738769862
guidesymcheck> mean and sd:         0.4499583808        0.3699187532 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.3446232313        3.8459343636       -3.2738769862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21992 E=    -119.253602414788     steps=  129 RMS= 0.57266E-02 Markov E=    -119.697228754998     t=     1346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21993 E=    -118.695032667535     steps=  112 RMS= 0.77530E-02 Markov E=    -119.697228754998     t=     1346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21994 E=    -119.244642045013     steps=  120 RMS= 0.62484E-02 Markov E=    -119.697228754998     t=     1346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21995 E=    -119.209820285554     steps=  108 RMS= 0.59782E-02 Markov E=    -119.697228754998     t=     1346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21996 E=    -118.410379436735     steps=   97 RMS= 0.66259E-02 Markov E=    -119.697228754998     t=     1346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21997 E=    -119.417617452117     steps=   70 RMS= 0.76761E-02 Markov E=    -119.697228754998     t=     1346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21998 E=    -118.886835788462     steps=  123 RMS= 0.61684E-02 Markov E=    -119.697228754998     t=     1346.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      21999 E=    -119.552265836131     steps=   90 RMS= 0.78058E-02 Markov E=    -119.697228754998     t=     1346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22000 E=    -119.274364192609     steps=  131 RMS= 0.69724E-02 Markov E=    -119.697228754998     t=     1346.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22001 E=    -119.041519129051     steps=   88 RMS= 0.74488E-02 Markov E=    -119.697228754998     t=     1346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22002 E=    -118.975437404078     steps=  105 RMS= 0.67188E-02 Markov E=    -119.697228754998     t=     1346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22003 E=    -119.160728369221     steps=   76 RMS= 0.57048E-02 Markov E=    -119.697228754998     t=     1346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22004 E=    -119.516977863977     steps=   76 RMS= 0.65097E-02 Markov E=    -119.697228754998     t=     1346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22005 E=    -118.646845159068     steps=   90 RMS= 0.75547E-02 Markov E=    -119.697228754998     t=     1346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22006 E=    -119.501704459345     steps=  112 RMS= 0.52794E-02 Markov E=    -119.697228754998     t=     1346.9
guidesymopt> initial guidesym value for identity orientation=    -20.20576102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62902297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33648151     iterations=    10 aa    -0.835405E-01   -0.109298        0.919928    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62655031     iterations=    14 aa     0.971978        0.314212        0.118636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10952224     iterations=     6 aa     0.145819         2.07555         1.42046    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96690594     iterations=    25 aa     0.345209E-01    0.995723        -1.56029    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96690594     iterations=    10 aa    -0.633891        0.623349       -0.250997E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96690594     iterations=    14 aa     0.238900E-01    0.993140        -1.54093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59241222     iterations=    18 aa     -1.89626       -0.744473       -0.861755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84345690     iterations=     7 aa     -2.12715         1.27518        -1.17936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84345690     iterations=    10 aa     0.157924         1.06640         1.51531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41548752     iterations=     8 aa    -0.649302         1.61858         2.03920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88091202     iterations=    10 aa     0.752550       -0.562493        0.328543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20031977     iterations=    11 aa    -0.183428         2.04222        0.191091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21125717     iterations=    23 aa      2.71776        -1.52045        0.208786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84345690     iterations=    24 aa      1.04013       -0.470530        -1.85298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20031977     iterations=    22 aa      2.55174        0.206864        -1.54723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59241222     iterations=    11 aa     0.404976         1.14475        0.343249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41342478     iterations=    14 aa     -1.96641         2.10290         1.05151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17078947     iterations=     5 aa      1.03289         1.00831        0.551517    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09617259     iterations=    15 aa    -0.141244        -1.37227         2.92313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51467904     iterations=    17 aa      1.50665       -0.700599       -0.602105    
guidesymopt> BEST orientation guidesym value     -20.96690594     for aa     0.2389000829E-01    0.9931395109        -1.540934403     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5017045     RMS=    0.5279361646E-02
guidesymcheck> mean and sd:         0.4352771472        0.2751174605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3063119127        1.3063119127       -3.1024706745
guidesymcheck> mean and sd:         0.4432579532        0.2890882809 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22007 E=    -119.483008939104     steps=  107 RMS= 0.56847E-02 Markov E=    -119.501704459345     t=     1347.0
guidesymopt> initial guidesym value for identity orientation=    -20.07347465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89330356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73099766     iterations=     9 aa      2.70543         1.29013        -1.50015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37315533     iterations=     6 aa     0.236334        -1.34474        -1.42532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50379054     iterations=    10 aa      2.32546        0.608926         2.02944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73099766     iterations=     6 aa    -0.831242         2.04853       -0.326071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29098475     iterations=    12 aa    -0.931549        -2.56173        0.492604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11745133     iterations=     5 aa    -0.147360E-02    -1.03283        -2.36536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35944994     iterations=    13 aa    -0.318603       -0.219037       -0.956048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24322935     iterations=    11 aa      1.80038        -1.22061         2.03729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58541300     iterations=    19 aa     -1.45635        -1.62648       -0.352114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53775877     iterations=     9 aa     -1.53227        -1.52216        0.708095E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50379054     iterations=     7 aa     -1.27679        0.823804         1.22034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32102114     iterations=     6 aa      2.65096       -0.204339E-01   -0.497613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50379054     iterations=    15 aa      2.33496        0.686101         2.05350    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89330356     iterations=    13 aa     -1.38972        -2.25692        -1.21468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32102114     iterations=     9 aa     -1.95456         2.30953        0.897468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82651485     iterations=    10 aa     -1.04928         2.26046         1.19199    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89330356     iterations=    10 aa      2.43676        0.638216         1.05188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07177042     iterations=     8 aa    -0.554189         1.53640       -0.786853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82651485     iterations=    14 aa     -1.12129        0.174259        -1.83247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61134617     iterations=     8 aa      1.03686         1.07526        -2.30607    
guidesymopt> BEST orientation guidesym value     -20.89330356     for aa     -1.389715309        -2.256922665        -1.214680459     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4830089     RMS=    0.5684708672E-02
guidesymcheck> mean and sd:         0.4654957429        0.3836269848 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.2983541506        2.2983541506       -3.5811229619
guidesymcheck> mean and sd:         0.4579694594        0.3627825900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9116335340        3.0617777030       -3.0695707991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22008 E=    -119.928231142486     steps=  149 RMS= 0.68389E-02 Markov E=    -119.483008939104     t=     1347.2
guidesymopt> initial guidesym value for identity orientation=    -20.27845733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82370696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77106709     iterations=    19 aa      1.01966        0.251009       -0.967195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51735020     iterations=    14 aa      1.26359         1.20653        0.947579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89888576     iterations=    17 aa    -0.398001E-01     2.34816       -0.801987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27850555     iterations=     8 aa     0.778942        -1.11833        -1.91930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35569086     iterations=    19 aa    -0.133943E-01   -0.264315         1.69943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77106709     iterations=    14 aa     0.574376        0.831787        0.355369    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03164592     iterations=    29 aa      2.10268        0.767122       -0.600437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50486338     iterations=    14 aa      1.35935         1.00748        -1.51624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50814338     iterations=    13 aa     -1.34262       -0.708339        -2.70881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89888576     iterations=    17 aa      1.07328        0.345720         2.02883    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03164592     iterations=    18 aa     0.625455        -1.06199         2.19845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45378718     iterations=    11 aa     -1.40486         2.60732       -0.879160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35569086     iterations=    11 aa      2.85374       -0.914634       -0.291482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77106709     iterations=    28 aa    -0.362402E-01     1.12009         1.50648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77106709     iterations=    15 aa    -0.908301         1.11907         2.61224    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03164592     iterations=    15 aa      2.35525       -0.485784E-03   -0.959058    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03164592     iterations=    16 aa     0.398686         2.19543        0.569278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77106709     iterations=    12 aa    -0.284219        -2.22301        0.766265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42443757     iterations=    14 aa     0.112462        0.373727E-01     1.01639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21511124     iterations=     9 aa      1.16467        0.189412        0.683498    
guidesymopt> BEST orientation guidesym value     -21.03164592     for aa     0.3986855306         2.195433022        0.5692780221     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9282311     RMS=    0.6838904631E-02
guidesymcheck> mean and sd:         0.4406950701        0.3369014516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6956246891        1.6956246891       -3.7216718045
guidesymcheck> mean and sd:         0.4349195474        0.3222752117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4324352681        1.4866705120       -3.3166506744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22009 E=    -119.296853201718     steps=   91 RMS= 0.62888E-02 Markov E=    -119.928231142486     t=     1347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22010 E=    -119.927750706410     steps=   72 RMS= 0.70712E-02 Markov E=    -119.928231142486     t=     1347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22011 E=    -119.512184289948     steps=  100 RMS= 0.75998E-02 Markov E=    -119.927750706410     t=     1347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22012 E=    -119.618045994820     steps=   72 RMS= 0.77279E-02 Markov E=    -119.927750706410     t=     1347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22013 E=    -119.377032633746     steps=  124 RMS= 0.64654E-02 Markov E=    -119.927750706410     t=     1347.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22014 E=    -119.640167864267     steps=  110 RMS= 0.71215E-02 Markov E=    -119.927750706410     t=     1347.5
guidesymopt> initial guidesym value for identity orientation=    -20.04217423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09512914    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09512914     iterations=     8 aa     0.738568E-01   -0.128794E-01   -0.597218E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66780278     iterations=    13 aa      2.31156         1.27531         1.18515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27995713     iterations=    18 aa      1.21522       -0.827539         1.16671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09512914     iterations=    19 aa     0.465085E-01    0.852528E-01     2.42690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15911816     iterations=    17 aa      1.01919         1.16844        -1.00897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49966554     iterations=     9 aa      1.08385       -0.237623         1.09806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95365566     iterations=     9 aa      1.44214       -0.692693        -1.60335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95365566     iterations=     9 aa     0.628730         1.31635        0.971182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55929532     iterations=    15 aa     0.566322        -1.06163         2.11325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47683192     iterations=    12 aa    -0.970431         2.12682         1.35452    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47683192     iterations=    12 aa     0.273610         2.07515        0.741258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59228283     iterations=    13 aa     -2.19225        0.999113        -1.11378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59228283     iterations=    21 aa     -2.21253       -0.175554       -0.601993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09512914     iterations=    19 aa     0.733101E-01   -0.159440E-01   -0.142691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55929532     iterations=     9 aa     0.680070         2.09933        0.411874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49966554     iterations=    10 aa      1.19481        0.133083         1.67494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59228283     iterations=     8 aa     0.160279        -2.40045         1.10779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49966554     iterations=    14 aa      1.06284       -0.284652         1.01606    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82626993     iterations=     6 aa     -1.64178       -0.940732        0.362320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59228283     iterations=    12 aa    -0.550588         1.23155         2.46626    
guidesymopt> BEST orientation guidesym value     -20.66780278     for aa      2.311557508         1.275314055         1.185148252     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6401679     RMS=    0.7121524454E-02
guidesymcheck> mean and sd:         0.4614473522        0.3121839570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5815795287        1.5815795287       -3.7315540971
guidesymcheck> mean and sd:         0.5059796904        0.3857673722 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2141918947        2.9494642920       -2.7066899803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22015 E=    -120.000295561694     steps=  143 RMS= 0.69080E-02 Markov E=    -119.640167864267     t=     1347.7
guidesymopt> initial guidesym value for identity orientation=    -20.01143528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69829152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23190820     iterations=    11 aa    -0.144073        -1.18125        -1.62984    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98220010     iterations=     9 aa     -1.16006        0.903083        0.842381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34764877     iterations=     8 aa     0.560722        0.778830        0.336604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23166414     iterations=    14 aa     0.463410         2.30971       -0.930037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14283395     iterations=     8 aa      1.56202       -0.853615       -0.569595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05747907     iterations=    10 aa    -0.711843        -2.68851        0.255546    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99512820     iterations=     9 aa     -1.56871       -0.920522        0.588293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20774103     iterations=     7 aa      1.22812       -0.703292E-01    -2.19896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99165181     iterations=    12 aa     0.171314         1.77147       -0.333564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22429958     iterations=     9 aa    -0.325600       -0.685119       -0.767630E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22429958     iterations=    19 aa     0.142676         2.40384        0.323632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15890051     iterations=    11 aa     0.124969       -0.139221        -1.39148    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69829152     iterations=    13 aa     -1.01552       -0.974394         2.73990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14283395     iterations=     7 aa     -1.31443        0.510557       -0.434564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20774103     iterations=     6 aa     0.276341        -2.22262        0.598187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23190820     iterations=    24 aa     -2.10248        0.515693        0.644024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99512820     iterations=    19 aa      1.17460       -0.914273        -1.29426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20774103     iterations=    10 aa     0.790142        0.620579       -0.909103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99512820     iterations=    17 aa    -0.243764        -2.22856         1.76816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23190820     iterations=    19 aa      1.03102       -0.328702        0.858971    
guidesymopt> BEST orientation guidesym value     -20.69829152     for aa     -1.015522835       -0.9743935860         2.739903255     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0002956     RMS=    0.6908019265E-02
guidesymcheck> mean and sd:         0.4836121656        0.3443990619 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5360489695        1.5360489695       -2.7760819324
      12        1.6718609899        1.6718609899       -3.3052661783
guidesymcheck> suggest replacing atom       12 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22016 E=     -119.2041990385 steps=   70 RMS= 0.74735E-02                               t=     1347.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22017 E=     -119.8182305660 steps=   87 RMS= 0.74892E-02                               t=     1347.8
guidesymcheck> mean and sd:         0.4572488875        0.3076270778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5327681228        2.0435369422       -3.5372446365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22018 E=    -119.739082646804     steps=  125 RMS= 0.72160E-02 Markov E=    -120.000295561694     t=     1347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22019 E=    -118.682372564326     steps=   83 RMS= 0.75944E-02 Markov E=    -120.000295561694     t=     1347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22020 E=    -119.221988643481     steps=   90 RMS= 0.62989E-02 Markov E=    -120.000295561694     t=     1348.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22021 E=    -119.062012177010     steps=   82 RMS= 0.71156E-02 Markov E=    -120.000295561694     t=     1348.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22022 E=    -119.886997617259     steps=  185 RMS= 0.58121E-02 Markov E=    -120.000295561694     t=     1348.1
guidesymopt> initial guidesym value for identity orientation=    -19.38919434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26967371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86996333     iterations=     8 aa     -2.36170       -0.526049         1.19627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60051919     iterations=     9 aa     0.799370         1.57646        -1.13828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89536421     iterations=    11 aa    -0.348986        -2.54484        0.674890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67892605     iterations=    11 aa     0.990411         2.72154        0.951322E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86996333     iterations=    23 aa     0.777442       -0.656592        0.329897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.63334628     iterations=     7 aa     0.336483         2.76878        0.855538    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.26967371     iterations=    13 aa      2.18338        0.383452       -0.732846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24510423     iterations=     8 aa     0.914788        -2.00191       -0.430919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59172107     iterations=     7 aa      2.80591        -1.27808       -0.766972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87757015     iterations=     7 aa      1.33148        -2.57964        0.601225    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.26967371     iterations=    16 aa    -0.706636E-01    -1.09651         1.26629    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.26967371     iterations=    14 aa      2.06880        0.683086       -0.571098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87757015     iterations=     9 aa     0.751829E-01    0.458888         1.02117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86996333     iterations=    11 aa    -0.263982         2.18781       -0.657946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04264370     iterations=    12 aa     -2.20143       -0.742707       -0.545933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.48231797     iterations=     7 aa     0.982366       -0.856904E-01     2.03082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24510423     iterations=    19 aa     0.799400         1.10698        -2.55664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48383047     iterations=    13 aa      1.76166        0.245496         1.05944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59968910     iterations=     9 aa      1.34145        -1.83143         1.18715    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.26967371     iterations=    10 aa     -1.06558       -0.192714        -1.14179    
guidesymopt> BEST orientation guidesym value     -20.26967371     for aa      2.068797826        0.6830863989       -0.5710979474     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8869976     RMS=    0.5812071124E-02
guidesymcheck> mean and sd:         0.4607051232        0.2862540693 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.3631871704        1.3631871704       -3.2737040440
guidesymcheck> mean and sd:         0.4957334585        0.3492247960 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22023 E=    -120.068835609225     steps=   68 RMS= 0.48822E-02 Markov E=    -119.886997617259     t=     1348.2
guidesymopt> initial guidesym value for identity orientation=    -19.69380480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28360601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95824731     iterations=    11 aa      1.05098         2.70547        0.105733    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68533426     iterations=    14 aa     -1.02344         1.24052        -2.96729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94129818     iterations=    10 aa      1.57831        -2.31078       -0.878986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94946132     iterations=     7 aa    -0.207000E-01     2.18595        -2.02974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95824731     iterations=    19 aa    -0.263928       -0.545173E-01    -1.39252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62891281     iterations=    10 aa      1.33141        -1.09004       -0.106596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14699758     iterations=    10 aa     0.280127        0.761578       -0.317344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41218853     iterations=    16 aa      1.06438        -1.96909       -0.453704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28360601     iterations=    20 aa     0.821918        0.234929        -1.06255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28360601     iterations=    23 aa    -0.730489        -2.25084        0.409951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94129818     iterations=    19 aa     -2.66543         2.11114        0.909031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28360601     iterations=    14 aa     -2.40935         1.26881        -1.13640    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68533426     iterations=    13 aa    -0.807333       -0.576848       -0.370590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14576956     iterations=    13 aa    -0.709312        -1.63699       -0.970797    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68533426     iterations=     8 aa     0.288673        -1.12028         1.81273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41218853     iterations=    16 aa      2.22451       -0.377856        0.547368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28360601     iterations=    14 aa     0.683356        0.454594       -0.482068    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68533426     iterations=    11 aa     0.555827        -1.11868         2.17512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23588399     iterations=    14 aa      1.15747        0.875145E-01     1.60717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41218853     iterations=    12 aa    -0.996837       -0.750947         2.37120    
guidesymopt> BEST orientation guidesym value     -20.68533426     for aa     0.2886726929        -1.120281667         1.812732820     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0688356     RMS=    0.4882168268E-02
guidesymcheck> mean and sd:         0.4407753737        0.3654692524 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8223139503        1.8223139503       -3.3628819135
guidesymcheck> mean and sd:         0.4202874034        0.3163466195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4084765089        2.2918871099       -2.7224160587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22024 E=    -119.533488690901     steps=  161 RMS= 0.54456E-02 Markov E=    -120.068835609225     t=     1348.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22025 E=    -120.068648962178     steps=  123 RMS= 0.71452E-02 Markov E=    -120.068835609225     t=     1348.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22026 E=    -120.213249270395     steps=  105 RMS= 0.76002E-02 Markov E=    -120.068648962178     t=     1348.5
guidesymopt> initial guidesym value for identity orientation=    -20.15593042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89661532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19462554     iterations=     7 aa     0.171598        0.719623         1.64056    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89661532     iterations=    11 aa     -1.94759        -1.88794         1.58325    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08775816     iterations=    10 aa     -1.91748         1.92193         1.40967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42337395     iterations=    10 aa     0.959588        0.323680        -1.02091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89661532     iterations=    14 aa      1.12340       -0.147277         1.20499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21623277     iterations=     8 aa    -0.110153         2.20448         1.89477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94738624     iterations=     6 aa     -1.19639        0.199709         2.81703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19289999     iterations=    29 aa     0.862715E-02    0.454926E-01     2.01612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19289999     iterations=    12 aa     0.372475E-01   -0.276762E-01    -2.02811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21623277     iterations=    13 aa     0.541530E-01    -2.59458        -2.21521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82639093     iterations=    14 aa     0.322714        -2.33517       -0.733650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87017845     iterations=     9 aa     -1.35794        0.759571        0.498143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87017845     iterations=    11 aa     -1.72552       -0.943831         1.97722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87100558     iterations=     7 aa     -1.68087         1.02139        -1.55388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82639093     iterations=    13 aa     -1.86891        -2.12039        -1.35826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04581021     iterations=    18 aa      1.94423        0.205192         1.97311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04109887     iterations=     9 aa    -0.975982E-01    -1.75894        0.856740E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19462554     iterations=    12 aa     -1.36572         2.64630        -1.01270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19289999     iterations=     9 aa     0.332174E-01   -0.383786E-01    -2.46469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89661532     iterations=    12 aa      1.26166         2.16052        -1.40685    
guidesymopt> BEST orientation guidesym value     -21.08775816     for aa     -1.917478985         1.921930099         1.409674309     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2132493     RMS=    0.7600207172E-02
guidesymcheck> mean and sd:         0.4147161075        0.3881293907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.0901164407        2.0901164407       -2.8825444481
guidesymcheck> mean and sd:         0.4100078086        0.3784390178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9812664094        2.3330011843       -3.7045939118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22027 E=    -120.212536491198     steps=   83 RMS= 0.77352E-02 Markov E=    -120.213249270395     t=     1348.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22028 E=    -119.714352893111     steps=   95 RMS= 0.76062E-02 Markov E=    -120.212536491198     t=     1348.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22029 E=    -119.687980861445     steps=   87 RMS= 0.78341E-02 Markov E=    -120.212536491198     t=     1348.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22030 E=    -119.530872812370     steps=  183 RMS= 0.77790E-02 Markov E=    -120.212536491198     t=     1348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22031 E=    -119.316991730448     steps=  134 RMS= 0.70303E-02 Markov E=    -120.212536491198     t=     1348.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22032 E=    -119.586056698862     steps=   64 RMS= 0.78885E-02 Markov E=    -120.212536491198     t=     1348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22033 E=    -119.397165506923     steps=  129 RMS= 0.73835E-02 Markov E=    -120.212536491198     t=     1348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22034 E=    -119.423865786298     steps=  151 RMS= 0.73839E-02 Markov E=    -120.212536491198     t=     1349.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22035 E=    -120.211551916933     steps=   65 RMS= 0.65112E-02 Markov E=    -120.212536491198     t=     1349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22036 E=    -119.905084831256     steps=   96 RMS= 0.59117E-02 Markov E=    -120.211551916933     t=     1349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22037 E=    -120.213736034328     steps=   68 RMS= 0.65706E-02 Markov E=    -120.211551916933     t=     1349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22038 E=    -120.212781453561     steps=   97 RMS= 0.73320E-02 Markov E=    -120.213736034328     t=     1349.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22039 E=    -118.660980200053     steps=   81 RMS= 0.73533E-02 Markov E=    -120.212781453561     t=     1349.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22040 E=    -120.292850383002     steps=   71 RMS= 0.79863E-02 Markov E=    -120.212781453561     t=     1349.3
guidesymopt> initial guidesym value for identity orientation=    -20.02840229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14424279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59701883     iterations=    12 aa     -2.23281        0.940603        -1.15680    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59701883     iterations=    11 aa    -0.897470        -2.00711        0.543301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88897602     iterations=     7 aa    -0.812843E-01   -0.820559       -0.888307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68655507     iterations=    17 aa      1.91825         2.25682         1.18404    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14424279     iterations=    14 aa     -1.08969        0.177313        -1.90658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06272085     iterations=     7 aa     0.406647        -1.40425       -0.389658E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10203337     iterations=    11 aa    -0.798254E-02   -0.133749        -2.33380    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14424279     iterations=    10 aa      2.24069        -1.60439        -1.37356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00610922     iterations=    12 aa      1.43244        -1.99563        0.659209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95988943     iterations=    14 aa    -0.115167E-01   -0.363728        0.689737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20510515     iterations=    16 aa    -0.897773        -1.13983         1.17020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10203337     iterations=    18 aa     -2.50194        -1.81224        0.144611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24891635     iterations=     7 aa     0.265685        0.664830         1.48135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89641684     iterations=     7 aa      1.83075         1.01844        0.400064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02777702     iterations=    17 aa     0.376541        -2.64468        0.588775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59701883     iterations=    16 aa     0.359026        0.976868        0.988333    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00610922     iterations=    10 aa    -0.270439        -2.33608       -0.380577E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78047623     iterations=    11 aa     -1.57129         1.34294        0.120376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78047623     iterations=    19 aa     0.822128       -0.698004        0.181958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78047623     iterations=    12 aa     -1.93295        0.825769        0.490173    
guidesymopt> BEST orientation guidesym value     -21.14424279     for aa      2.240690901        -1.604389647        -1.373555123     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2928504     RMS=    0.7986336585E-02
guidesymcheck> mean and sd:         0.4153660577        0.3344964805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5081778256        1.5081778256       -2.3920709663
guidesymcheck> mean and sd:         0.4296163898        0.3806107373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8323126972        2.3228549463       -3.5872264320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22041 E=    -119.689994807005     steps=  103 RMS= 0.79667E-02 Markov E=    -120.292850383002     t=     1349.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22042 E=    -118.050590847022     steps=  125 RMS= 0.61354E-02 Markov E=    -120.292850383002     t=     1349.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22043 E=    -120.462862498433     steps=  112 RMS= 0.48646E-02 Markov E=    -120.292850383002     t=     1349.5
guidesymopt> initial guidesym value for identity orientation=    -19.73934670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74453432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74829637     iterations=     9 aa      1.22047        0.518875        -1.81532    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74453432     iterations=    11 aa      1.64927         1.46469       -0.149218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98167228     iterations=    10 aa     -1.10265        -1.05881        0.906020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55338119     iterations=    15 aa    -0.182178        -1.18483        -1.58892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17634092     iterations=    13 aa     0.107912        -2.38970         1.08443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55338119     iterations=    18 aa    -0.560507         2.05838       -0.565449    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74453432     iterations=    22 aa      2.15958        0.698080       -0.599660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55338119     iterations=    11 aa      1.23791        0.329580         1.94543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86204342     iterations=     8 aa      1.23186        -2.52719        0.743027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59911794     iterations=    10 aa     0.445599        -1.70372        -2.31695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17634092     iterations=    28 aa    -0.417359         1.22234         2.30579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55338119     iterations=    16 aa    -0.883771         1.90858       -0.366291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84545158     iterations=    10 aa      1.42035        -1.96415        -1.90745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55338119     iterations=     9 aa     -2.07494        -1.66536         1.55486    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74453432     iterations=    13 aa     -1.11951        0.598119        -2.43886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80991491     iterations=    13 aa    -0.298455        0.752618        0.854426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65787302     iterations=     6 aa      1.76745        0.724097        -1.14109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55338119     iterations=    16 aa     0.203083        -1.09169       -0.994281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55338119     iterations=     7 aa     0.433543         2.24535        -1.07034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32138911     iterations=    10 aa     0.762604        -2.18697       -0.413819    
guidesymopt> BEST orientation guidesym value     -20.74453432     for aa      2.159575929        0.6980799368       -0.5996601208     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4628625     RMS=    0.4864620160E-02
guidesymcheck> mean and sd:         0.4335590199        0.3392475941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5512317634        1.5512317634       -2.6890777061
guidesymcheck> mean and sd:         0.4383386457        0.3766273503 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6343168097        1.8705256360       -3.5285032693
      30        1.6806287744        2.3674611425       -3.4295336040
guidesymcheck> suggest replacing atom       30 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22044 E=     -120.4618256102 steps=   50 RMS= 0.75538E-02                               t=     1349.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22045 E=     -119.1617544695 steps=   53 RMS= 0.75652E-02                               t=     1349.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22046 E=    -120.309732711574     steps=   78 RMS= 0.71181E-02 Markov E=    -120.462862498433     t=     1349.7
guidesymopt> initial guidesym value for identity orientation=    -19.88761859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96006362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73112851     iterations=     8 aa     -1.77404       -0.258602         1.60675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02729774     iterations=     9 aa    -0.789925         2.96129       -0.130030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96651766     iterations=    17 aa     -1.24452        0.764799E-01   -0.227688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40910994     iterations=     8 aa     -2.06612         1.54461        -1.36941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81268993     iterations=     8 aa     0.656628        -1.97132        0.506002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72306317     iterations=    10 aa      1.13205       -0.125229         1.25191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72306317     iterations=    12 aa     -1.55005         1.39686        0.885626E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72828384     iterations=     7 aa     -1.88422        -1.20405        0.536391    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96006362     iterations=    15 aa     0.563266E-01     2.30343        0.728243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60290384     iterations=    30 aa    -0.839773       -0.684379         2.62218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72371741     iterations=     7 aa    -0.415842        -1.80355         1.21492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95459873     iterations=    20 aa     0.700560        -1.29323        0.332761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72306317     iterations=    10 aa     0.402356        -1.00267       -0.691910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90339260     iterations=     9 aa      1.12950         1.48670         1.62559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72306317     iterations=    17 aa    -0.519935        -1.20690        -2.07523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72306317     iterations=    13 aa    -0.418455         2.11981       -0.679808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60290384     iterations=    13 aa    -0.647250        0.428726        0.261075    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96006362     iterations=     7 aa      1.95593         1.07636       -0.412212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72828384     iterations=    11 aa    -0.172999        -2.66416         1.37005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92867625     iterations=    11 aa     0.487870        -1.69275        0.474957    
guidesymopt> BEST orientation guidesym value     -20.96006362     for aa     0.5632659267E-01     2.303433386        0.7282430648     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3097327     RMS=    0.7118123126E-02
guidesymcheck> mean and sd:         0.4103698628        0.3502719225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6725990728        1.6725990728       -2.5184325052
guidesymcheck> mean and sd:         0.4125386084        0.3669570926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6494655293        1.9361686028       -3.5116853600
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22047 E=    -120.190107813731     steps=  112 RMS= 0.59853E-02 Markov E=    -120.309732711574     t=     1349.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22048 E=    -120.173492671088     steps=   98 RMS= 0.66284E-02 Markov E=    -120.309732711574     t=     1349.8
guidesymopt> initial guidesym value for identity orientation=    -19.96149689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05500684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06386792     iterations=    16 aa     0.792715        -2.29175        0.438514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72219154     iterations=    14 aa      1.86874        -1.17413        0.379254    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18311172     iterations=    11 aa    -0.803018         2.98409        -1.04960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22600205     iterations=    25 aa     -1.37639        -2.77723        0.233948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72219154     iterations=    24 aa    -0.404796        0.880454       -0.447007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88384297     iterations=     8 aa     -2.19028        0.339919        0.767741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93060078     iterations=    10 aa     -1.61858         1.08711        -1.55245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13983021     iterations=     9 aa     -1.69500       -0.933416E-01    0.425041    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05500684     iterations=    13 aa      2.39476       -0.689276        -1.13708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87091792     iterations=     9 aa     0.572728       -0.120323         2.91589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17693077     iterations=    11 aa     0.403406        0.802961         1.33654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29443176     iterations=     9 aa      1.71988       -0.308179       -0.528907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13983021     iterations=     9 aa     -1.38883        -1.31306         1.42830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76436455     iterations=    12 aa     0.223150        -1.55351        -2.39805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72219154     iterations=    12 aa      2.37273        0.239671E-01    0.973526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72219154     iterations=     6 aa     0.567842        -2.14658       -0.466077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06386792     iterations=    21 aa    -0.408046        0.709007         1.24594    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05500684     iterations=    13 aa    -0.320812E-01    -1.01747         1.29825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72219154     iterations=    17 aa      2.41367        0.404700         1.11385    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05500684     iterations=    11 aa     0.769138         2.09783        0.427221    
guidesymopt> BEST orientation guidesym value     -21.05500684     for aa    -0.3208120364E-01    -1.017472969         1.298254322     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1734927     RMS=    0.6628426920E-02
guidesymcheck> mean and sd:         0.4258555751        0.3814640610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3976006085        0.3303688638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4236425186        1.4745808861       -3.6616734015
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22049 E=    -120.278161667410     steps=  187 RMS= 0.78860E-02 Markov E=    -120.173492671088     t=     1350.0
guidesymopt> initial guidesym value for identity orientation=    -19.56731631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55382705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70253626     iterations=    13 aa      2.01537        -2.38902       -0.505889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00053542     iterations=     8 aa     -1.50905        -1.00331        -1.01795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79562842     iterations=     7 aa     0.379271       -0.331086         1.80025    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55382705     iterations=    13 aa     -1.16445        0.726003        -2.41992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34145864     iterations=    17 aa      2.31939        0.417471        0.915074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88038788     iterations=    16 aa     0.841705       -0.626142         2.63193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67834034     iterations=    13 aa     -1.16535        0.148932E-01    0.499283    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55382705     iterations=    19 aa    -0.712276         2.29083         1.16486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34145864     iterations=    10 aa      2.19833       -0.434459        0.532596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98668266     iterations=     6 aa    -0.944735        -1.16985         1.26751    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55382705     iterations=    16 aa      2.32153       -0.552233        -1.14283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16163135     iterations=    11 aa     0.336669        0.816022        0.598663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19998246     iterations=     9 aa     -1.00951        -1.76989         1.70727    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55382705     iterations=    12 aa      1.29450         1.69267        0.130609    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55382705     iterations=    16 aa     -2.59900         1.45943         1.60229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16163135     iterations=     7 aa     0.971255        0.248372E-01    -1.55143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19998246     iterations=     7 aa      1.31943       -0.680895       -0.527451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19998246     iterations=    12 aa     0.260666        -1.83374        -1.97571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96675916     iterations=    10 aa    -0.352323        -1.85030       -0.502236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84187729     iterations=     7 aa     0.156732        0.861502E-01    0.901319    
guidesymopt> BEST orientation guidesym value     -20.55382705     for aa      2.322070638       -0.5078893494        -1.126028449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2781617     RMS=    0.7885966679E-02
guidesymcheck> mean and sd:         0.4700444844        0.3768900083 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.6216774796        1.6216774796       -3.6397883709
      30        1.8087724435        1.8087724435       -3.2637596677
guidesymcheck> suggest replacing atom       30 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22050 E=     -119.8273803840 steps=   47 RMS= 0.75189E-02                               t=     1350.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22051 E=     -120.4252039342 steps=   93 RMS= 0.78777E-02                               t=     1350.1
guidesymcheck> mean and sd:         0.4847206877        0.3805749445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.2781617     to     -120.4252039    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22052 E=    -120.032230014231     steps=  164 RMS= 0.73383E-02 Markov E=    -120.425203934156     t=     1350.2
guidesymopt> initial guidesym value for identity orientation=    -19.51462861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58134834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99462741     iterations=     7 aa     0.113811       -0.373653        0.805801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99462741     iterations=    12 aa    -0.530584       -0.410702E-01    -2.71784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17385551     iterations=     9 aa      2.51577       -0.111855        0.564438    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38923714     iterations=    10 aa     0.870494        -2.41661         1.00315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38923714     iterations=    28 aa     0.966608       -0.729328        -2.72397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99462741     iterations=     8 aa    -0.291317       -0.288949        -1.33703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31543951     iterations=    15 aa     -1.03566       -0.124167         1.43301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38923714     iterations=    13 aa     -2.49176        0.639269        -1.00876    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58134834     iterations=    11 aa    -0.483913       -0.891828        0.486496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32880082     iterations=    10 aa      1.14771        0.456851         2.07508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85948625     iterations=    15 aa     0.548593         1.45076       -0.247710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38923714     iterations=    11 aa     -1.13172        -2.02385        0.228443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38923714     iterations=    12 aa     0.989173       -0.485417        -2.39274    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58134834     iterations=    12 aa    -0.516963E-01     2.28149        0.885788    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58134834     iterations=     9 aa     0.916837        -1.09179         2.58333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38923714     iterations=    11 aa     -1.91903        -1.30430       -0.243848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38923714     iterations=     8 aa    -0.414573        0.948909         2.13077    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58134834     iterations=    17 aa     -1.10562       -0.248052E-01    -1.42489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99462741     iterations=    17 aa     0.538583       -0.126290         2.85668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32880082     iterations=     6 aa     -1.65427         1.36727        0.988294E-01
guidesymopt> BEST orientation guidesym value     -20.58134834     for aa     -1.105616753       -0.2480520410E-01    -1.424885681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4252039     RMS=    0.7338277141E-02
guidesymcheck> mean and sd:         0.4782969379        0.3347499357 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5980960164        1.5980960164       -3.2993648737
guidesymcheck> mean and sd:         0.4980379115        0.3540697646 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8083809497        2.1140083393       -2.9846171739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22053 E=    -120.053631397853     steps=   81 RMS= 0.57639E-02 Markov E=    -120.425203934156     t=     1350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22054 E=    -119.921692446881     steps=   96 RMS= 0.79493E-02 Markov E=    -120.425203934156     t=     1350.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22055 E=    -120.103987497332     steps=  111 RMS= 0.64023E-02 Markov E=    -120.425203934156     t=     1350.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22056 E=    -119.446561919015     steps=   98 RMS= 0.78095E-02 Markov E=    -120.425203934156     t=     1350.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22057 E=    -119.917994574625     steps=  103 RMS= 0.71077E-02 Markov E=    -120.425203934156     t=     1350.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22058 E=    -118.508188666597     steps=   89 RMS= 0.79670E-02 Markov E=    -120.425203934156     t=     1350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22059 E=    -120.072858175309     steps=   83 RMS= 0.62489E-02 Markov E=    -120.425203934156     t=     1350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22060 E=    -120.550144528836     steps=  208 RMS= 0.56261E-02 Markov E=    -120.425203934156     t=     1350.7
guidesymopt> initial guidesym value for identity orientation=    -19.63878547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95096212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71884412     iterations=    14 aa     0.995086       -0.891673        -2.72272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71884412     iterations=    16 aa     -2.37940        0.768355E-01   -0.846149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39203478     iterations=    15 aa    -0.773830        0.278046        0.917293    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95096212     iterations=    19 aa      1.90797         1.04041       -0.320143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87559677     iterations=     8 aa     0.536940        -1.24624         1.15522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70182160     iterations=    14 aa     -2.30323       -0.817038         1.14192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70182160     iterations=     8 aa    -0.581909        -1.14451        -2.33696    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95096212     iterations=     7 aa    -0.407051E-01    -1.07822         1.37799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39203478     iterations=    17 aa    -0.107097        -2.48026       -0.732630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82951199     iterations=    15 aa     0.134306        -1.35546       -0.228831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70182160     iterations=    11 aa     0.862661       -0.470965        0.441555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70182160     iterations=     9 aa     0.817863       -0.536124        0.293651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45416510     iterations=     8 aa     -1.08596       -0.607420         2.07764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31233194     iterations=    18 aa    -0.332385        0.902354       -0.501177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03024848     iterations=     6 aa     -1.81237       -0.598165E-01     2.32631    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95096212     iterations=    16 aa     -1.94315         1.97189         1.48715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86784506     iterations=     9 aa      1.82511        0.216973       -0.835611E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95096212     iterations=    11 aa     -1.01496       -0.214029        -1.04069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70182160     iterations=    16 aa     -2.29650       -0.170922E-01    0.826670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71884412     iterations=    12 aa    -0.312866        -2.30676        0.695848    
guidesymopt> BEST orientation guidesym value     -20.95096212     for aa     -1.361595007         2.210035518         1.359322306     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5501445     RMS=    0.5626123875E-02
guidesymcheck> mean and sd:         0.4094559717        0.3213297752 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089675619        0.3125480806 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22061 E=    -120.549802021734     steps=   75 RMS= 0.72295E-02 Markov E=    -120.550144528836     t=     1350.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22062 E=    -119.491062750299     steps=   60 RMS= 0.43115E-02 Markov E=    -120.549802021734     t=     1350.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22063 E=    -120.028037437339     steps=  158 RMS= 0.77823E-02 Markov E=    -120.549802021734     t=     1350.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22064 E=    -120.492551638439     steps=   69 RMS= 0.44758E-02 Markov E=    -120.549802021734     t=     1351.0
guidesymopt> initial guidesym value for identity orientation=    -19.67591613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95099361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25338449     iterations=    15 aa     -1.86558        -2.11356        -1.14772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81335528     iterations=    10 aa     -1.71821        0.694413E-01    -2.14892    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95099361     iterations=    10 aa     -3.24309        0.770736         1.53579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67629786     iterations=    13 aa      1.08595        0.519089         2.18512    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95099361     iterations=     7 aa      1.23750         1.75372        0.225780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67629786     iterations=    12 aa    -0.308661        -1.10628        -1.97270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90498231     iterations=     9 aa     0.842040        -1.90392        -1.07083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67629786     iterations=    14 aa     0.892157       -0.379426        0.659049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81696582     iterations=     9 aa     0.288861       -0.254730E-01     3.14375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99806157     iterations=     9 aa     -1.22432        0.837669         1.42302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67629786     iterations=    10 aa      1.22393         2.28984        -1.28785    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95099361     iterations=    10 aa    -0.382521       -0.959263        0.781148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96461870     iterations=    20 aa      2.35535       -0.664143       -0.102004E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95099361     iterations=    10 aa    -0.743609       -0.674255       -0.491345E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95099361     iterations=    14 aa     -2.76498         1.36806         1.59121    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95099361     iterations=    24 aa     0.424504        -1.16920         2.07448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80847959     iterations=    18 aa     -1.71806        -1.44450       -0.468856E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95099361     iterations=    12 aa     0.441376        -1.16946         2.09608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85531494     iterations=    16 aa     -1.12253         1.62021        -1.44080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64898888     iterations=    11 aa      1.45420         1.37634        -1.70517    
guidesymopt> BEST orientation guidesym value     -20.95099361     for aa     -3.243089826        0.7707364500         1.535789905     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4925516     RMS=    0.4475766203E-02
guidesymcheck> mean and sd:         0.4094575278        0.3039277191 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4124313977        0.3149147058 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22065 E=    -118.943697231628     steps=  134 RMS= 0.77888E-02 Markov E=    -120.492551638439     t=     1351.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22066 E=    -119.865184489137     steps=   97 RMS= 0.74527E-02 Markov E=    -120.492551638439     t=     1351.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22067 E=    -119.910224170444     steps=  127 RMS= 0.67999E-02 Markov E=    -120.492551638439     t=     1351.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22068 E=    -120.397070709531     steps=   73 RMS= 0.79132E-02 Markov E=    -120.492551638439     t=     1351.3
guidesymopt> initial guidesym value for identity orientation=    -19.74422179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26133485    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26133485     iterations=    11 aa     0.159313        -1.12885         1.69050    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26133485     iterations=    18 aa    -0.407717E-01     2.30130        0.903129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90030202     iterations=     7 aa      1.76363         1.08484        -1.98851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13712795     iterations=    12 aa     0.756529        0.431659        -1.23592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88236327     iterations=    17 aa     0.464698       -0.797995       -0.412166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88236327     iterations=    13 aa     -2.41302       -0.634371         1.08438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45981250     iterations=    10 aa     -1.08464       -0.872900         2.40212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39633675     iterations=     9 aa      2.20782       -0.760837        0.605586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54067858     iterations=    13 aa     0.343233        0.893296        0.940984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21858434     iterations=     9 aa    -0.403132       -0.618623         2.41131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54067858     iterations=    13 aa      1.00989       -0.912890E-01    -1.45064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88236327     iterations=     9 aa     0.242470E-01   -0.996045        -1.33964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13712795     iterations=    27 aa     0.663654        0.525503       -0.952641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91300340     iterations=    17 aa     0.665232        -1.17039        0.427517    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26133485     iterations=    10 aa    -0.335920E-01    -1.08741         1.38598    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26133485     iterations=    18 aa    -0.699329       -0.704775        0.200344E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88236327     iterations=     9 aa     -1.90867         1.17529        0.294426    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26133485     iterations=     7 aa     0.504703        -1.14986         2.16581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88236327     iterations=    12 aa    -0.377858         2.27104       -0.626373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45981250     iterations=     9 aa      1.51100         2.40848         1.59954    
guidesymopt> BEST orientation guidesym value     -21.26133485     for aa    -0.6993289462       -0.7047746222        0.2003436867E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3970707     RMS=    0.7913190789E-02
guidesymcheck> mean and sd:         0.3864787010        0.3267618510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3791238228        0.3134982795 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22069 E=    -120.306967218255     steps=   86 RMS= 0.61720E-02 Markov E=    -120.397070709531     t=     1351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22070 E=    -119.844792175442     steps=  118 RMS= 0.54012E-02 Markov E=    -120.397070709531     t=     1351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22071 E=    -119.745178446821     steps=   99 RMS= 0.62129E-02 Markov E=    -120.397070709531     t=     1351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22072 E=    -119.326090827775     steps=  109 RMS= 0.68918E-02 Markov E=    -120.397070709531     t=     1351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22073 E=    -119.388697942381     steps=  137 RMS= 0.64270E-02 Markov E=    -120.397070709531     t=     1351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22074 E=    -119.355411702835     steps=   66 RMS= 0.76762E-02 Markov E=    -120.397070709531     t=     1351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22075 E=    -120.821766803792     steps=   81 RMS= 0.63442E-02 Markov E=    -120.397070709531     t=     1351.7
guidesymopt> initial guidesym value for identity orientation=    -19.96124796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71516646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31783601     iterations=    14 aa     0.993692        -1.60283        0.240825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20485388     iterations=    11 aa     0.818841E-02    -1.55422         1.73770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31783601     iterations=    18 aa    -0.167201        -1.92200       -0.634150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47937949     iterations=    11 aa     -1.81608        0.146790         2.22790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17446220     iterations=    14 aa    -0.218643        -1.61913         2.65800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32427422     iterations=     9 aa      1.28657         2.63501        0.747352    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71516646     iterations=    12 aa     -1.40856         1.68222        0.784540E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18546559     iterations=    23 aa     0.225547       -0.961442E-01     2.60555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11692922     iterations=     8 aa      2.00265       -0.741069         1.97004    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84411225     iterations=    15 aa      2.30017       -0.636503        0.648898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31966291     iterations=    13 aa     -1.01339        -1.49600         1.70532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71516646     iterations=    11 aa     -2.35059        -1.16927         1.31107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71516646     iterations=    14 aa     0.807093       -0.522668        0.564964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69450546     iterations=    11 aa     -1.00067         1.24098         2.92006    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28531224     iterations=    16 aa      2.03588        0.790982       -0.505274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31966291     iterations=    11 aa     0.314693         2.15056        -2.29014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19051524     iterations=    11 aa     0.687597         1.57991        -1.07910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71516646     iterations=    17 aa      1.08354        0.404231E-01     1.67994    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28531224     iterations=    11 aa     0.359222         2.19465        0.688168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19282833     iterations=     8 aa    -0.765010E-01   -0.214066        -1.42894    
guidesymopt> BEST orientation guidesym value     -21.28531224     for aa     0.3592217721         2.194648108        0.6881678266     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8217668     RMS=    0.6344183570E-02
guidesymcheck> mean and sd:         0.3715826324        0.2712747687 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3815635006        0.2861924331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3330772672        1.8642400880       -3.4446229634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22076 E=    -120.824501771421     steps=   75 RMS= 0.79748E-02 Markov E=    -120.821766803792     t=     1351.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22077 E=    -120.565735302431     steps=  124 RMS= 0.52306E-02 Markov E=    -120.824501771421     t=     1351.9
guidesymopt> initial guidesym value for identity orientation=    -19.96904655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29337942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76124081     iterations=    21 aa     -1.88546        -1.98584         1.46659    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29337942     iterations=     9 aa     -1.13376        0.573285        -2.32394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34609919     iterations=    16 aa    -0.929107        -1.41627         1.25046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74751858     iterations=    20 aa     -2.00818         2.04433        -1.34503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07275193     iterations=    12 aa    -0.234151       -0.342758        -1.35091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76124081     iterations=    14 aa     -1.73643         1.28345        0.990037E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37422971     iterations=    10 aa    -0.595427        -1.47632       -0.860442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19147875     iterations=    14 aa      1.39572         2.65485        0.226999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56781010     iterations=    13 aa    -0.678849E-01    0.770874        -1.21405    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29337942     iterations=     8 aa    -0.475496       -0.852711        0.439414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19147875     iterations=    14 aa      2.73386         1.08578        0.405271E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74751858     iterations=     9 aa     0.600567        0.640471        0.239113E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29337942     iterations=    14 aa     -1.12851        0.648389        -2.41377    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12020859     iterations=     7 aa     0.959567       -0.313653        0.621524E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40091018     iterations=     7 aa    -0.505341        -1.78967       -0.377590    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29337942     iterations=    16 aa      1.38199        -2.79602        -1.53142    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29337942     iterations=    11 aa    -0.129324E-01    -1.05396         1.34533    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29337942     iterations=    20 aa    -0.978451         2.28830         1.19453    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29337942     iterations=     8 aa     0.852300        -1.05292         2.55156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24713904     iterations=    11 aa      1.19507         2.04117         1.33790    
guidesymopt> BEST orientation guidesym value     -21.29337942     for aa    -0.1293242063E-01    -1.053956061         1.345328461     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5657353     RMS=    0.5230625087E-02
guidesymcheck> mean and sd:         0.3575964528        0.2704735782 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.2309359282        1.2309359282       -3.1307138001
      52        1.2596203950        1.2596203950       -3.4428422457
guidesymcheck> suggest replacing atom       52 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22078 E=     -119.6930838746 steps=  112 RMS= 0.74817E-02                               t=     1352.0
guidesymcheck> suggest replacing atom       30 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22079 E=     -119.9419633339 steps=   54 RMS= 0.78815E-02                               t=     1352.0
guidesymcheck> mean and sd:         0.3517124210        0.2440184349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22080 E=    -119.299233743188     steps=  133 RMS= 0.64464E-02 Markov E=    -120.565735302431     t=     1352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22081 E=    -120.576659897338     steps=   65 RMS= 0.72024E-02 Markov E=    -120.565735302431     t=     1352.1
guidesymopt> initial guidesym value for identity orientation=    -19.85149981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22673532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28247976     iterations=    12 aa     -1.52525        0.872645       -0.766416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49619638     iterations=    26 aa     -1.51542        -2.27866        -1.01031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48754206     iterations=     9 aa    -0.265348         1.17131       -0.303788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01527425     iterations=    11 aa    -0.810366        -1.00951        -2.50033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58001243     iterations=    19 aa     -1.05032       -0.438399         1.84656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67055003     iterations=    12 aa     0.142500        -2.61516        0.965273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62537599     iterations=     9 aa     0.558806        0.680940        0.360266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32646443     iterations=    19 aa     0.597347         1.19387       -0.736324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67055003     iterations=     9 aa     -2.37632       -0.277868       -0.395804    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02942803     iterations=    11 aa     -1.18983         2.06731        -1.32348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49619638     iterations=    22 aa     -1.76534        -2.16269        -1.05847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32646443     iterations=     8 aa     0.674778        -1.75424        0.554450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20663627     iterations=    16 aa     -1.79881        -2.49703        0.408955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28247976     iterations=    22 aa    -0.306824         2.20589        -1.94411    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50640345     iterations=     8 aa     -2.04743        -1.87532        -1.32108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98167505     iterations=    12 aa     0.284160        0.683083       -0.407323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67055003     iterations=    16 aa      3.15747        -1.32477         1.13194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28247976     iterations=    25 aa     -1.21198        -1.43015         1.26311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01527425     iterations=    13 aa      1.04327       -0.548870E-01     1.48203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01527425     iterations=    17 aa      1.06594         2.27329        -1.16656    
guidesymopt> BEST orientation guidesym value     -21.22673532     for aa     -1.004060382         1.241143233        -2.965746983     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5766599     RMS=    0.7202387989E-02
guidesymcheck> mean and sd:         0.3639502041        0.2740164186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.2334947915        1.2334947915       -3.4204390062
guidesymcheck> mean and sd:         0.3481999034        0.2382142922 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22082 E=    -120.566226712714     steps=   78 RMS= 0.53931E-02 Markov E=    -120.576659897338     t=     1352.2
guidesymopt> initial guidesym value for identity orientation=    -19.87898455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33308335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63073231     iterations=    30 aa    -0.365161         1.01993       -0.876328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70345072     iterations=    13 aa     0.602413        -2.47052         1.04933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52881495     iterations=    17 aa     0.740146        0.738839        -2.76722    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33308335     iterations=     9 aa    -0.804962       -0.575871       -0.307059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99929273     iterations=    12 aa     0.492613       -0.805156       -0.297732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11617718     iterations=     8 aa      1.90576       -0.318451        0.269295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30059606     iterations=    10 aa     0.496802        -1.61952         1.23189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09702868     iterations=    15 aa     -1.25799        0.104004       -0.955811E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70345072     iterations=     9 aa    -0.571555        -2.28291        0.624726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02458978     iterations=     9 aa    -0.545254E-02     1.76995        -1.41601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63073231     iterations=    11 aa      2.02708         1.62680         1.47898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16154264     iterations=    14 aa    -0.354763         1.06186        -2.09119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63073231     iterations=    18 aa      2.12085       -0.433438        0.641758    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33308335     iterations=    14 aa     -1.13521        0.297481        -1.89016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16154264     iterations=     8 aa     0.950673        -2.31397        -1.06922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11617718     iterations=    10 aa    -0.710517        -1.60112         2.50644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16154264     iterations=     9 aa      2.09234       -0.833848       -0.293394    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33308335     iterations=    16 aa      2.08736        0.709374       -0.526245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09702868     iterations=    14 aa     0.121810         2.51390         1.83796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99929273     iterations=     9 aa     -2.23854        -1.54111         1.37274    
guidesymopt> BEST orientation guidesym value     -21.33308335     for aa    -0.8049619443       -0.5758705594       -0.3070586443     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5662267     RMS=    0.5393129033E-02
guidesymcheck> mean and sd:         0.3440656368        0.2537084674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.3723302037        1.3723302037       -3.4408256227
guidesymcheck> mean and sd:         0.3430424881        0.2420156317 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1366743633        1.6065218642       -2.6049153126
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22083 E=    -120.577058447673     steps=   53 RMS= 0.71295E-02 Markov E=    -120.566226712714     t=     1352.2
guidesymopt> initial guidesym value for identity orientation=    -19.89291486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31279873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02847767     iterations=    11 aa     0.236245       -0.948703       -0.874071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.31279873     iterations=    10 aa      1.27701         1.74172        0.182540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31279873     iterations=    15 aa      1.82377        -2.17327        -1.52184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02847767     iterations=     6 aa     -1.50163         1.60525        0.383959E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31279873     iterations=     9 aa    -0.837118E-01     2.31169        0.915828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02847767     iterations=     5 aa      1.01192       -0.145483         1.30610    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31279873     iterations=    19 aa      2.23191        0.294304       -0.732649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32242153     iterations=    16 aa      2.02150       -0.531195        -2.72130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02449442     iterations=     9 aa     0.893178         1.00952       -0.325451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21554180     iterations=     7 aa     0.242253         1.59972       -0.421095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34366259     iterations=    11 aa     -1.87599       -0.507704        -1.52931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66859499     iterations=    12 aa     -1.16711       -0.120856         1.53693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29297661     iterations=    20 aa     0.803326        -1.52251        -1.72531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20179178     iterations=     6 aa     0.227428        0.152345         2.03270    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31279873     iterations=     7 aa     0.599966         2.13223        0.588287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15217771     iterations=    10 aa    -0.585320         2.81313       -0.470458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10361251     iterations=     9 aa    -0.695219         1.31909        -1.78320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73528990     iterations=    10 aa    -0.813552E-01    0.988626         1.73315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02847767     iterations=    25 aa     0.925573         1.43320         3.21340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15217771     iterations=     6 aa     0.402317        0.216800         1.79240    
guidesymopt> BEST orientation guidesym value     -21.31279873     for aa    -0.8371181943E-01     2.311691372        0.9158278817     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5770584     RMS=    0.7129468743E-02
guidesymcheck> mean and sd:         0.3465108677        0.2422525490 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3481019875        0.2553543474 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4043662363        1.7170138812       -3.4174591587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22084 E=    -119.665063003607     steps=  108 RMS= 0.58111E-02 Markov E=    -120.577058447673     t=     1352.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22085 E=    -120.576085611142     steps=   65 RMS= 0.75448E-02 Markov E=    -120.577058447673     t=     1352.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22086 E=    -119.996529910120     steps=  160 RMS= 0.79603E-02 Markov E=    -120.576085611142     t=     1352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22087 E=    -119.053611900666     steps=  118 RMS= 0.72406E-02 Markov E=    -120.576085611142     t=     1352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22088 E=    -120.576613391353     steps=   92 RMS= 0.59696E-02 Markov E=    -120.576085611142     t=     1352.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22089 E=    -119.349735666220     steps=  106 RMS= 0.65594E-02 Markov E=    -120.576613391353     t=     1352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22090 E=    -119.527636555757     steps=   65 RMS= 0.53809E-02 Markov E=    -120.576613391353     t=     1352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22091 E=    -119.759364272747     steps=  161 RMS= 0.72075E-02 Markov E=    -120.576613391353     t=     1352.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22092 E=    -120.260749358184     steps=   54 RMS= 0.73846E-02 Markov E=    -120.576613391353     t=     1352.8
guidesymopt> initial guidesym value for identity orientation=    -20.14863771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51589724    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78750999     iterations=    15 aa    -0.795924        -2.29905        -1.25256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57104351     iterations=    16 aa    -0.552536        -1.99880       -0.843802    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.51589724     iterations=    11 aa      1.16821         1.82170        0.247642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45734839     iterations=     7 aa     0.519973        -1.71201        -2.02534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05529311     iterations=     6 aa      1.11208        0.364627         2.11862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78750999     iterations=    15 aa    -0.616254        0.828349       -0.320526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05529311     iterations=    14 aa     0.649465         2.34384        -1.03422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47064215     iterations=    16 aa     -1.66161        -1.76801        -1.85838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05529311     iterations=    11 aa      2.23540         1.76375        -1.44234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49216709     iterations=    13 aa     -1.03534         1.30035         1.47698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05529311     iterations=    15 aa     0.926723         2.30973        -1.12818    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.51589724     iterations=    12 aa      1.78437         1.22005       -0.216051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83378592     iterations=    11 aa     0.948269       -0.250735        -1.78004    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35601969     iterations=     9 aa     -1.69920        0.553816E-01   -0.629519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28609967     iterations=     9 aa     0.235546       -0.298377       -0.295111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05529311     iterations=    13 aa     -1.91627         1.13033        0.348892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78750999     iterations=    21 aa      2.25778        0.699872E-01    0.901926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44405339     iterations=    15 aa     -2.04667       -0.790595        -1.16266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43985999     iterations=    10 aa     0.564676         1.45384       -0.758861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05529311     iterations=    24 aa     0.135887         2.33872       -0.837239    
guidesymopt> BEST orientation guidesym value     -21.51589724     for aa      1.168210890         1.821699630        0.2476422251     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2607494     RMS=    0.7384588394E-02
guidesymcheck> mean and sd:         0.3643984705        0.2878681595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3665237683        0.3031035188 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.3212749250        1.5252749046       -3.2685221023
      52        1.3282250375        1.7115906310       -3.3340806511
guidesymcheck> suggest replacing atom       52 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22093 E=     -119.5027325122 steps=   66 RMS= 0.64814E-02                               t=     1352.9
guidesymcheck> suggest replacing atom       43 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22094 E=     -119.5401366957 steps=  115 RMS= 0.79935E-02                               t=     1353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22095 E=    -119.113063453510     steps=   95 RMS= 0.79445E-02 Markov E=    -120.260749358184     t=     1353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22096 E=    -118.713512966978     steps=  133 RMS= 0.64607E-02 Markov E=    -120.260749358184     t=     1353.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22097 E=    -119.694447809653     steps=   95 RMS= 0.66925E-02 Markov E=    -120.260749358184     t=     1353.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22098 E=    -119.551792731867     steps=   73 RMS= 0.62256E-02 Markov E=    -120.260749358184     t=     1353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22099 E=    -119.829214884498     steps=   89 RMS= 0.72539E-02 Markov E=    -120.260749358184     t=     1353.2
guidesymopt> initial guidesym value for identity orientation=    -20.10599796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18136959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36833360     iterations=    10 aa      3.25923       -0.416492       -0.388223E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66500756     iterations=    11 aa    -0.892779         3.28318        -1.28617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48882116     iterations=     9 aa     0.991649        0.609144       -0.862699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36833360     iterations=    14 aa     0.993182        -3.06155        0.194282    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18136959     iterations=    16 aa     0.406534       -0.853489       -0.696024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28335500     iterations=     8 aa     -1.95574         1.08235        -1.61251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48882116     iterations=    10 aa      2.44175        -1.21530         1.71054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29667426     iterations=     7 aa     0.926014        0.337019        0.338743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80916093     iterations=     7 aa    -0.536704        0.774009       -0.645769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12400729     iterations=    13 aa      1.04818        0.981635        0.668963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80916093     iterations=    14 aa      1.53628        -1.61067       -0.212550    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35070060     iterations=    12 aa    -0.708750       -0.707984       -0.301157E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45237089     iterations=    14 aa     -1.30482        -1.08785        -1.34697    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35070060     iterations=     6 aa     -1.16430        0.493482        -2.15483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51214938     iterations=     7 aa      1.11668       -0.433138        -1.89504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18136959     iterations=    19 aa     0.991635       -0.734149E-01     1.24962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80916093     iterations=     8 aa    -0.211924        0.986498        -1.37089    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35070060     iterations=    18 aa     0.698397        -1.13288         2.35618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38729069     iterations=    14 aa    -0.340201        -1.96949       -0.753397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45237089     iterations=    21 aa    -0.663150         1.51214        0.652058    
guidesymopt> BEST orientation guidesym value     -21.35070060     for aa    -0.7087500345       -0.7079837720       -0.3011574099E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8292149     RMS=    0.7253851095E-02
guidesymcheck> mean and sd:         0.3783394763        0.2985076783 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4478074254        1.4478074254       -3.1098397653
guidesymcheck> mean and sd:         0.3666246295        0.2644323837 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22100 E=    -120.065424193652     steps=   91 RMS= 0.69394E-02 Markov E=    -119.829214884498     t=     1353.3
guidesymopt> initial guidesym value for identity orientation=    -20.39359715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09999373    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50124850     iterations=    17 aa     0.937985        0.846380        -1.15345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49108102     iterations=     6 aa      1.66556         1.06610         1.78796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01221050     iterations=    16 aa     -2.05401         1.76580        -1.55246    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09999373     iterations=     6 aa     -2.33762       -0.681820         1.05880    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09999373     iterations=     7 aa      1.06500        0.209589         1.69245    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39896757     iterations=    21 aa    -0.272847       -0.999280        0.934496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12709523     iterations=    10 aa    -0.781504        -2.24114        -1.07584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01221050     iterations=    13 aa     -2.14606       -0.454110       -0.743393    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39896757     iterations=    16 aa      1.56800         1.46754       -0.470484E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76159912     iterations=    18 aa    -0.371841       -0.532226         1.66253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12709523     iterations=    12 aa    -0.318885        0.962315       -0.601163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62886372     iterations=    10 aa     0.137333        0.803690E-02    0.490033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66127153     iterations=     7 aa     -1.45949        0.106153       -0.617390E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68062904     iterations=     7 aa     -1.64983       -0.613083        -1.47320    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39896757     iterations=    20 aa     -1.09084        0.958947        -2.67228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09999373     iterations=    13 aa     0.848414       -0.440577        0.464576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82136488     iterations=     7 aa      1.40959       -0.716283         1.96515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47470488     iterations=     7 aa    -0.219785        0.287480        -2.43491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82136488     iterations=     8 aa      1.24615         1.49974       -0.834737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75226834     iterations=    15 aa     0.246477        0.986951         1.88629    
guidesymopt> BEST orientation guidesym value     -21.39896757     for aa    -0.2728471061       -0.9992795593        0.9344958506     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0654242     RMS=    0.6939377805E-02
guidesymcheck> mean and sd:         0.4356787753        0.2965346800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4091604002        0.2769369599 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6254746817        1.8271106057       -2.2335645987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22101 E=    -117.745916582380     steps=  112 RMS= 0.75310E-02 Markov E=    -120.065424193652     t=     1353.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22102 E=    -119.962623940204     steps=   78 RMS= 0.75572E-02 Markov E=    -120.065424193652     t=     1353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22103 E=    -119.196123438180     steps=  157 RMS= 0.76943E-02 Markov E=    -120.065424193652     t=     1353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22104 E=    -119.742460499131     steps=   86 RMS= 0.79645E-02 Markov E=    -120.065424193652     t=     1353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22105 E=    -119.796850314593     steps=   79 RMS= 0.76927E-02 Markov E=    -120.065424193652     t=     1353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22106 E=    -119.192498401414     steps=  125 RMS= 0.52718E-02 Markov E=    -120.065424193652     t=     1353.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22107 E=    -119.403060057939     steps=   84 RMS= 0.72034E-02 Markov E=    -120.065424193652     t=     1353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22108 E=    -120.063857063473     steps=   65 RMS= 0.76883E-02 Markov E=    -120.065424193652     t=     1353.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22109 E=    -118.790271618017     steps=  141 RMS= 0.73435E-02 Markov E=    -120.063857063473     t=     1353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22110 E=    -120.495923807187     steps=  117 RMS= 0.62099E-02 Markov E=    -120.063857063473     t=     1353.9
guidesymopt> initial guidesym value for identity orientation=    -20.45266232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89097064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47260156     iterations=     9 aa    -0.490022        0.141739       -0.698737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79277501     iterations=    10 aa     0.708643         2.55816         1.32249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53473679     iterations=     7 aa     -1.04335       -0.391097E-01    -2.39186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61848760     iterations=     8 aa    -0.738411        -1.14862        0.872465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48244611     iterations=    20 aa     -2.63289         1.10896       -0.390616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79277501     iterations=    11 aa      1.57700        -1.71733       -0.809676    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89097064     iterations=     9 aa     0.898252       -0.306296        0.671516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69057823     iterations=    11 aa    -0.253666       -0.189688E-01    -1.04465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28288187     iterations=    14 aa     0.151220         2.30393        0.823430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39209462     iterations=     8 aa    -0.871869        0.239086         2.51813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69057823     iterations=     9 aa    -0.196949       -0.142202        0.511661E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28288187     iterations=    22 aa     -1.40488         2.23270         1.35265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38530953     iterations=     8 aa     0.142031         1.23996       -0.652542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47274573     iterations=    12 aa     -1.17906       -0.327329        0.207165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43604516     iterations=    13 aa      1.25367        -1.01792        -1.53969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59278892     iterations=     8 aa     0.619264E-01     2.33848         2.18188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89970437     iterations=    12 aa    -0.616416       -0.985357         3.02517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95652534     iterations=    15 aa      2.23713        0.728041         1.24009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89097064     iterations=     9 aa     0.888186       -0.327086        0.626776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44646785     iterations=    11 aa    -0.289879        -1.58186        0.151515    
guidesymopt> BEST orientation guidesym value     -21.28288187     for aa     0.1512202995         2.303928121        0.8234302097     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4959238     RMS=    0.6209886916E-02
guidesymcheck> mean and sd:         0.4013500780        0.2516794232 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4129884075        0.2810550580 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3925583279        2.1746429178       -2.9953798751
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22111 E=    -119.560948812881     steps=   99 RMS= 0.63179E-02 Markov E=    -120.495923807187     t=     1354.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22112 E=    -118.750280086200     steps=   82 RMS= 0.66394E-02 Markov E=    -120.495923807187     t=     1354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22113 E=    -120.577736024914     steps=   72 RMS= 0.57762E-02 Markov E=    -120.495923807187     t=     1354.1
guidesymopt> initial guidesym value for identity orientation=    -20.21061314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75305255    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03852327     iterations=    22 aa     -1.04592        0.905000        -2.63492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46750282     iterations=     9 aa    -0.798954E-01     1.92190        0.121610    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26149950     iterations=    13 aa     0.397295        0.604889E-01    -1.25151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35494012     iterations=     8 aa     0.328911        -1.47099        0.293353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35585571     iterations=    14 aa     -1.91935       -0.268733        -1.70119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35585571     iterations=     6 aa      1.21388         1.04670       -0.924013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75305255     iterations=    10 aa     0.512094        0.669193        0.139393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59404767     iterations=    28 aa     0.690399        0.207802        -1.17964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40266388     iterations=    11 aa     -1.75976        -1.14323        0.608203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31020274     iterations=    12 aa     0.730674        -1.47464        0.253186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74604298     iterations=    14 aa     0.998431        -1.82090       -0.281589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31131412     iterations=     9 aa      1.80423         1.63051       -0.541285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33392551     iterations=    10 aa      1.41826         1.03742        -1.66371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74604298     iterations=    12 aa    -0.781452        0.742618        0.144823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55602452     iterations=    11 aa     0.578783        0.903827       -0.708616    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59808232     iterations=     7 aa    -0.918657E-01    -1.95839        -1.39677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33392551     iterations=    13 aa      1.83833       -0.635161         1.61183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27835548     iterations=    15 aa     0.448672       -0.507776        0.642071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57597495     iterations=    14 aa    -0.942896       -0.381820         1.77710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27949488     iterations=     9 aa    -0.949453         2.95047       -0.103221    
guidesymopt> BEST orientation guidesym value     -21.03852327     for aa     -1.045918551        0.9050000921        -2.634921050     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5777360     RMS=    0.5776227104E-02
guidesymcheck> mean and sd:         0.4253585983        0.2956189277 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197044731        0.2776965713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.2921742729        2.5433309493       -3.4345154491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22114 E=    -119.156705601847     steps=   99 RMS= 0.75994E-02 Markov E=    -120.577736024914     t=     1354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22115 E=    -119.537899255877     steps=   82 RMS= 0.68928E-02 Markov E=    -120.577736024914     t=     1354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22116 E=    -119.503613831067     steps=  126 RMS= 0.76284E-02 Markov E=    -120.577736024914     t=     1354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22117 E=    -120.074939424650     steps=  140 RMS= 0.47978E-02 Markov E=    -120.577736024914     t=     1354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22118 E=    -120.576103362927     steps=   71 RMS= 0.69628E-02 Markov E=    -120.577736024914     t=     1354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22119 E=    -120.624706925789     steps=   62 RMS= 0.59569E-02 Markov E=    -120.576103362927     t=     1354.5
guidesymopt> initial guidesym value for identity orientation=    -20.04886272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07233956    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07233956     iterations=    18 aa     0.377193         2.26083        0.734804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61394370     iterations=    25 aa     0.249233         1.05109        -1.63019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15260605     iterations=     6 aa     0.259421        -2.45164        0.190089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24507714     iterations=    10 aa    -0.305935         1.47604        0.255963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26741203     iterations=     7 aa     0.174946        -1.75550       -0.569949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15260605     iterations=     9 aa    -0.537084        0.562932         1.67170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13466745     iterations=    12 aa     -1.78413       -0.553388        -1.56595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13466745     iterations=     8 aa      1.93834        0.121510        -1.93217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16602607     iterations=     8 aa     -1.13773         1.84167        -1.73305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81312533     iterations=    12 aa    -0.995021E-01    -1.08461        -1.72146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27521070     iterations=    16 aa     0.699402        -1.83787        -1.63407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24507714     iterations=     7 aa    -0.747318        -1.52216       -0.761132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27521070     iterations=     9 aa    -0.390749         1.84248        -1.96746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17284467     iterations=    10 aa    -0.119525       -0.309237       -0.467881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29002082     iterations=    10 aa    -0.526468        0.908477        -1.80790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30530046     iterations=     9 aa     0.829451E-01   -0.506334         1.68257    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07233956     iterations=    12 aa      2.32289       -0.794078        -1.10713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34625783     iterations=     6 aa      1.03629        -1.87293        0.982713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16602607     iterations=    12 aa     -1.66203       -0.548967        0.811000E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26741203     iterations=     8 aa     0.614044         1.45782        -1.43849    
guidesymopt> BEST orientation guidesym value     -21.07233956     for aa     0.3771925952         2.260826967        0.7348036668     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6247069     RMS=    0.5956860168E-02
guidesymcheck> mean and sd:         0.3851397086        0.2664200596 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1955375021        1.1955375021       -3.4808139672
guidesymcheck> mean and sd:         0.4009964314        0.3005341492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4198408287        1.6441984073       -2.8007312576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22120 E=    -119.744162459288     steps=   83 RMS= 0.73922E-02 Markov E=    -120.624706925789     t=     1354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22121 E=    -119.207610483956     steps=  103 RMS= 0.68222E-02 Markov E=    -120.624706925789     t=     1354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22122 E=    -120.624597857737     steps=   79 RMS= 0.56896E-02 Markov E=    -120.624706925789     t=     1354.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22123 E=    -120.064046551088     steps=   61 RMS= 0.67310E-02 Markov E=    -120.624597857737     t=     1354.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22124 E=    -120.624490050131     steps=   88 RMS= 0.63842E-02 Markov E=    -120.624597857737     t=     1354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22125 E=    -119.800657656097     steps=  116 RMS= 0.67877E-02 Markov E=    -120.624490050131     t=     1354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22126 E=    -119.647436725527     steps=  100 RMS= 0.71031E-02 Markov E=    -120.624490050131     t=     1354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22127 E=    -120.126643116872     steps=  111 RMS= 0.76886E-02 Markov E=    -120.624490050131     t=     1355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22128 E=    -118.838331832457     steps=   83 RMS= 0.76868E-02 Markov E=    -120.624490050131     t=     1355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22129 E=    -119.930926597294     steps=  124 RMS= 0.72783E-02 Markov E=    -120.624490050131     t=     1355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22130 E=    -120.356706704664     steps=   79 RMS= 0.69139E-02 Markov E=    -120.624490050131     t=     1355.1
guidesymopt> initial guidesym value for identity orientation=    -20.01477878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14735072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53716890     iterations=    14 aa    -0.659334        -2.19235        0.926045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40689771     iterations=     7 aa      1.34080        0.255866        -1.89042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23508856     iterations=    13 aa     -1.55392         1.05856        -1.26058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47904542     iterations=    23 aa     0.488580        -2.37117       -0.760257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40689771     iterations=     9 aa     -1.47809        0.623573         2.50022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35026860     iterations=    14 aa      1.67401        0.356573        0.283425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36966775     iterations=     5 aa     0.289575       -0.613906E-01    0.955563    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14735072     iterations=     8 aa    -0.430190       -0.892890        0.727238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53716890     iterations=    16 aa    -0.129230E-01     1.23615         2.01633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34554392     iterations=     7 aa    -0.149202       -0.412290        0.573195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24277610     iterations=     9 aa     0.588463         1.19527        0.724146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40689771     iterations=     9 aa    -0.975305        -1.76351       -0.264908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17949286     iterations=    13 aa      2.61848       -0.378243        -1.81576    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14735072     iterations=    15 aa      2.30815       -0.924246E-01   -0.841228    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14735072     iterations=    26 aa    -0.941615         1.17047        -2.85712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35026860     iterations=    22 aa    -0.119900        -2.43156        -2.12613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24791631     iterations=     7 aa     -1.15943        0.955379       -0.451967E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34554392     iterations=    14 aa      1.62664         2.16656       -0.332273E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14735072     iterations=    17 aa     0.697726        -1.13529         2.49863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36553789     iterations=     9 aa      1.74302         1.64328        0.848873    
guidesymopt> BEST orientation guidesym value     -21.14735072     for aa    -0.9416154678         1.170469308        -2.857120051     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3567067     RMS=    0.6913850993E-02
guidesymcheck> mean and sd:         0.4125173924        0.3208590228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5996784689        1.5996784689       -2.9087102398
guidesymcheck> mean and sd:         0.3902732037        0.2724844174 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22131 E=    -120.226353376345     steps=  121 RMS= 0.54226E-02 Markov E=    -120.356706704664     t=     1355.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22132 E=    -120.143899749460     steps=  150 RMS= 0.64509E-02 Markov E=    -120.356706704664     t=     1355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22133 E=    -120.623913642258     steps=   60 RMS= 0.64079E-02 Markov E=    -120.356706704664     t=     1355.4
guidesymopt> initial guidesym value for identity orientation=    -19.98026376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08160697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23140570     iterations=    11 aa    -0.916973        -1.90021        -1.92716    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63334469     iterations=    11 aa     -1.26737       -0.783623        -2.74446    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43029110     iterations=    16 aa     0.996531        -2.47875         1.50755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73414957     iterations=    13 aa     -2.35523       -0.467993        0.977913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15576909     iterations=     9 aa    -0.923527E-01     1.86438         2.08732    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08160697     iterations=     8 aa      2.31423       -0.133700       -0.848493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07046899     iterations=     8 aa      2.03222        -2.12633        0.216159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15348924     iterations=    15 aa      1.88713        -2.46930        0.749748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24029824     iterations=     8 aa      2.82225       -0.656053       -0.535649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43029110     iterations=     8 aa      1.03720        0.140532       -0.586719    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09610679     iterations=     9 aa      1.00872        0.785026         1.22891    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08160697     iterations=    13 aa    -0.939806         2.36016         1.25090    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08160697     iterations=    12 aa     0.899376E-01     2.33020        0.884958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73414957     iterations=    12 aa    -0.243542        -1.09888        -1.92719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29487768     iterations=    12 aa    -0.558683         2.85363       -0.275632    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08160697     iterations=    12 aa      1.49983         1.58334        0.106492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63334469     iterations=    20 aa     -2.24176        0.505803        0.900005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23508842     iterations=     6 aa      1.15477        -1.42050        -1.20978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29487768     iterations=     8 aa     -2.72243        0.894817        0.145464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23508842     iterations=    13 aa    -0.657432        -2.46058        -2.25470    
guidesymopt> BEST orientation guidesym value     -21.08160697     for aa     0.8993758511E-01     2.330201203        0.8849575705     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6239136     RMS=    0.6407918221E-02
guidesymcheck> mean and sd:         0.3809982348        0.2617098003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1779456931        1.1779456931       -3.4837564663
guidesymcheck> mean and sd:         0.4016410729        0.3043393231 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3204711164        1.5275614535       -2.8038856026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22134 E=    -120.005435653938     steps=   77 RMS= 0.78846E-02 Markov E=    -120.623913642258     t=     1355.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22135 E=    -119.975244941123     steps=  117 RMS= 0.64382E-02 Markov E=    -120.623913642258     t=     1355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22136 E=    -120.624629082028     steps=  100 RMS= 0.51777E-02 Markov E=    -120.623913642258     t=     1355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22137 E=    -120.624056469420     steps=   54 RMS= 0.65850E-02 Markov E=    -120.624629082028     t=     1355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22138 E=    -120.623786499293     steps=   70 RMS= 0.75630E-02 Markov E=    -120.624056469420     t=     1355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22139 E=    -119.545805973621     steps=  129 RMS= 0.68998E-02 Markov E=    -120.623786499293     t=     1355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22140 E=    -120.262845269447     steps=   66 RMS= 0.70261E-02 Markov E=    -120.623786499293     t=     1355.7
guidesymopt> initial guidesym value for identity orientation=    -20.31677533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28875448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87905022     iterations=    10 aa    -0.272801E-01    0.988365         1.51547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98195888     iterations=     8 aa    -0.401981        -1.09719        -2.04146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40269144     iterations=    17 aa     0.795618        -1.62791        -2.12459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66197559     iterations=    15 aa     -1.99917        -1.16608        0.124614    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28875448     iterations=    16 aa    -0.238550        -1.01283         1.15564    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28875448     iterations=    10 aa    -0.990167         1.02974        -2.68268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90293766     iterations=    26 aa      1.28219        0.910805         2.98406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54032468     iterations=    15 aa     0.214313       -0.523832         2.58466    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28875448     iterations=    16 aa     -1.73836         2.13562         1.46347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66197559     iterations=    12 aa     0.517538        0.696984        0.989512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66197559     iterations=    11 aa     -1.79629        -1.48189        0.287831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61523386     iterations=    13 aa    -0.801893        -1.36857       -0.829515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88261875     iterations=    20 aa      1.89610       -0.916234        0.423316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90293766     iterations=    22 aa     -2.05210        -2.35535         1.52361    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28875448     iterations=    16 aa      2.31004       -0.461980       -0.985123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31146487     iterations=    19 aa     0.362912        0.187208       -0.227093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87905022     iterations=    10 aa    -0.840355        0.984862         2.71352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49545431     iterations=     8 aa      1.71881         1.09878         1.72848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31146487     iterations=     8 aa     0.384948        0.144338       -0.458822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88261875     iterations=    21 aa     -1.23198       -0.436043         2.01716    
guidesymopt> BEST orientation guidesym value     -21.28875448     for aa     -1.738355069         2.135624634         1.463469615     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2628453     RMS=    0.7026100440E-02
guidesymcheck> mean and sd:         0.3741011116        0.2405033112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1847887739        1.1847887739       -3.5034404016
guidesymcheck> mean and sd:         0.4088316170        0.3084421812 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5446048584        1.7924142890       -2.5829967844
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22141 E=    -119.692007293356     steps=   87 RMS= 0.73255E-02 Markov E=    -120.262845269447     t=     1355.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22142 E=    -119.821092643759     steps=  140 RMS= 0.59521E-02 Markov E=    -120.262845269447     t=     1355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22143 E=    -120.269006887797     steps=   72 RMS= 0.48160E-02 Markov E=    -120.262845269447     t=     1356.0
guidesymopt> initial guidesym value for identity orientation=    -20.31000464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29695404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37895089     iterations=    16 aa      1.01800        -1.84179        -2.75173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50346834     iterations=    10 aa      1.32545        -1.01037        0.388978E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53710784     iterations=    10 aa     -1.96760        0.701319       -0.708415    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29695404     iterations=    11 aa    -0.766714       -0.609913       -0.697591E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97237975     iterations=    18 aa     0.593637       -0.750955       -0.193950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41158454     iterations=     7 aa      1.52300       -0.663730       -0.512803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97237975     iterations=    14 aa     -1.97069        -1.99483         1.45180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50346834     iterations=    10 aa      1.36467       -0.957408        0.637503E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88233347     iterations=    18 aa     -1.02196        0.398592        0.772528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76002541     iterations=    12 aa      1.56482        -1.90562        0.140241E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85086313     iterations=    14 aa    -0.524857         1.00009         2.33503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97237975     iterations=    21 aa      1.05784        0.325800E-02     1.46525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61688249     iterations=    10 aa      1.54162         1.02187        -1.45601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61688249     iterations=     8 aa      1.06108         1.35558       -0.998315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88233347     iterations=    13 aa    -0.119960         1.13575        -1.19422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97237975     iterations=    12 aa    -0.647393         2.14273       -0.535884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76002541     iterations=    11 aa      2.43369       -0.727161        0.510699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28798361     iterations=    16 aa    -0.759912        -1.27419        0.490218E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85086313     iterations=     9 aa     0.739442        0.462580       -0.424717    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29695404     iterations=    19 aa    -0.965845       -0.285665       -0.774554    
guidesymopt> BEST orientation guidesym value     -21.29695404     for aa    -0.7667136514       -0.6099131880       -0.6975907242E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2690069     RMS=    0.4815998127E-02
guidesymcheck> mean and sd:         0.4051185649        0.3111105150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5116995316        1.5116995316       -2.5777019885
guidesymcheck> mean and sd:         0.3711685504        0.2451080355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.2365545961        1.4236039515       -3.5192875991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22144 E=    -120.268859870701     steps=   56 RMS= 0.58946E-02 Markov E=    -120.269006887797     t=     1356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22145 E=    -120.072508875829     steps=   78 RMS= 0.78247E-02 Markov E=    -120.268859870701     t=     1356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22146 E=    -120.266216378649     steps=   50 RMS= 0.78180E-02 Markov E=    -120.268859870701     t=     1356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22147 E=    -118.431567648732     steps=   97 RMS= 0.65079E-02 Markov E=    -120.266216378649     t=     1356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22148 E=    -120.261557147745     steps=   77 RMS= 0.70232E-02 Markov E=    -120.266216378649     t=     1356.2
guidesymopt> initial guidesym value for identity orientation=    -20.31045302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30464502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98149971     iterations=     7 aa     0.744158       -0.594871        0.221560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41115147     iterations=     9 aa     0.210667E-01    -2.23833         2.37632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98149971     iterations=     8 aa    -0.583379        -1.08986        -2.29275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98149971     iterations=    21 aa      1.03966       -0.412871E-01     1.38500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98149971     iterations=    14 aa    -0.146981         2.30272       -0.776466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98149971     iterations=     9 aa      1.08079        0.743458         2.51059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98149971     iterations=    14 aa     0.807814       -0.515386        0.418035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40806596     iterations=     9 aa     0.881903       -0.215514       -0.242485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87060709     iterations=    11 aa     0.551306        0.677393        0.195626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53420122     iterations=     8 aa    -0.440434        0.187462        -2.07288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91942261     iterations=    11 aa     0.141124         2.24283       -0.612737    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30464502     iterations=    11 aa     -1.53468         2.21122         1.43711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87060709     iterations=     7 aa     -2.13817         1.77178        -1.28762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57065990     iterations=     9 aa     -3.16168       -0.258523        0.524419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87060709     iterations=    12 aa    -0.190410        0.999668         1.80927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41281465     iterations=    10 aa     0.640755         1.14469        0.609699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31014206     iterations=     8 aa    -0.899674        -2.59552        0.604602E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87060709     iterations=     9 aa      1.57508        -2.22602         1.25253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23960083     iterations=    10 aa     0.151374        0.209882        -1.73522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55962695     iterations=     8 aa     -1.12777        -1.85227        0.990237    
guidesymopt> BEST orientation guidesym value     -21.30464502     for aa      1.787249890         1.212114244       -0.1230899508     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2615571     RMS=    0.7023166739E-02
guidesymcheck> mean and sd:         0.3691365406        0.2385026576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1894598023        1.1894598023       -3.5000388993
guidesymcheck> mean and sd:         0.4082552805        0.3131671938 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4405421980        1.6397898160       -2.5813053134
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22149 E=    -118.170721808982     steps=   90 RMS= 0.79187E-02 Markov E=    -120.261557147745     t=     1356.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22150 E=    -120.373951039245     steps=   92 RMS= 0.71733E-02 Markov E=    -120.261557147745     t=     1356.3
guidesymopt> initial guidesym value for identity orientation=    -20.43211574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04541100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34685896     iterations=    15 aa     0.838343        -1.05179         1.46124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58228607     iterations=     6 aa      1.39454         1.86315         1.02855    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04541100     iterations=    10 aa     -2.39870       -0.651465         1.14198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90808095     iterations=    17 aa     -2.44820        0.468969       -0.964548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59829077     iterations=     9 aa     -1.85552        0.986176       -0.752136    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04541100     iterations=    10 aa    -0.431667         2.21709       -0.586144    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28947759     iterations=    20 aa    -0.319117E-01     2.32301        0.952830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90808095     iterations=     9 aa     0.863711        -2.40743         1.06726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63521140     iterations=    16 aa     -2.93590       -0.444697        -1.73163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04541100     iterations=    15 aa     -1.22717         1.82423       -0.147457    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28947759     iterations=    10 aa    -0.989656       -0.266604       -0.842376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90808095     iterations=    11 aa     0.706283        0.512738       -0.316506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58212950     iterations=    12 aa    -0.630870        -1.64810       -0.746351    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28947759     iterations=    12 aa    -0.377967       -0.954202        0.859308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49063673     iterations=     9 aa     -2.21848        -2.18417        0.145747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58212950     iterations=    15 aa      1.91180        0.474275        -2.24524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56112189     iterations=     7 aa     -1.30697        0.932455       -0.876679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90808095     iterations=    21 aa     0.865016        0.263581       -0.936490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55970362     iterations=    13 aa      2.75145       -0.254987         1.65859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48558396     iterations=    11 aa    -0.137914        -1.52305       -0.113959    
guidesymopt> BEST orientation guidesym value     -21.28947759     for aa    -0.3779665411       -0.9542016554        0.8593084237     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3739510     RMS=    0.7173317287E-02
guidesymcheck> mean and sd:         0.4127545749        0.3042746619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3857263557        1.3857263557       -3.5356369765
guidesymcheck> mean and sd:         0.3877121171        0.2588627376 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22151 E=    -120.601974657342     steps=   95 RMS= 0.56473E-02 Markov E=    -120.373951039245     t=     1356.4
guidesymopt> initial guidesym value for identity orientation=    -20.41970237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85638052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50098549     iterations=    10 aa     0.679131         1.19865         1.40811    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18253455     iterations=    10 aa     0.544460        -1.10017         2.21609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49500225     iterations=     6 aa     -1.42480        -2.37107        0.342620    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86283680     iterations=    11 aa     -1.97572        -1.55163         1.53644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62795492     iterations=    18 aa     -2.39200        -1.19722        -1.59614    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81036157     iterations=     6 aa    -0.501207E-01   -0.532086         1.12298    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18253455     iterations=    15 aa     -1.75708         2.06084         1.40520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81036157     iterations=     5 aa      2.24015         1.42467       -0.226371    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63508220     iterations=    13 aa     -2.56710        -1.05314        0.872986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39499973     iterations=    12 aa      3.11389       -0.336013        0.636463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45557056     iterations=     8 aa     0.540697         1.79415        0.333192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58934562     iterations=     9 aa     -2.12561        -1.97481        0.569291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45452046     iterations=     9 aa    -0.537877         2.06250        0.590815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45452046     iterations=     7 aa     -1.10954         1.91348        0.898288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62795492     iterations=    10 aa    -0.673445E-02     1.10764       -0.776839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50098549     iterations=    10 aa     -1.78610       -0.649456        0.157766    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18253455     iterations=    15 aa    -0.721463         2.33901         1.11698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86283680     iterations=    14 aa     0.905193         2.23214        -1.41704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83913965     iterations=    10 aa     0.952019       -0.178241        -1.85412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54604643     iterations=     9 aa      1.70871        -1.42042        -1.46706    
guidesymopt> BEST orientation guidesym value     -21.18253455     for aa     0.5444596859        -1.100170593         2.216086029     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6019747     RMS=    0.5647310509E-02
guidesymcheck> mean and sd:         0.4142575235        0.2797048447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4489830483        1.4489830483       -3.3140271094
guidesymcheck> mean and sd:         0.4302176443        0.2954710872 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22152 E=    -120.725356461185     steps=   99 RMS= 0.57103E-02 Markov E=    -120.601974657342     t=     1356.5
guidesymopt> initial guidesym value for identity orientation=    -20.34756620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15441820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42239168     iterations=    13 aa     0.303956        0.518508E-01    0.906124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50198564     iterations=    18 aa      2.57730        -1.73587        0.449677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37432332     iterations=    10 aa     0.658228E-01     1.57677         2.32163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50198564     iterations=    14 aa    -0.252046         3.34540       -0.298231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60546330     iterations=    15 aa      3.23463        0.788853        -1.06325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39442987     iterations=     8 aa     0.560048        -3.18172        0.350665E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50198564     iterations=     6 aa     -1.15045        -2.61573        0.707383E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64619562     iterations=     9 aa      1.34257        -1.17535        0.971274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62207944     iterations=     6 aa    -0.820433        -1.99418        0.794836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35378592     iterations=     7 aa      2.22920       -0.564458         2.06355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35378592     iterations=    11 aa      2.01436       -0.822500         1.92293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60546330     iterations=     8 aa      3.28891        0.674808        -1.04828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89563146     iterations=    10 aa     0.814939        -2.22414       -0.414988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42239168     iterations=    11 aa     -1.62123         2.40332       -0.276749    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15441820     iterations=    29 aa      2.02815        -1.91663        -1.43093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41298068     iterations=    14 aa    -0.368754        -1.02597       -0.215524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42571691     iterations=    10 aa     0.215108        -1.30645        -1.76707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89563146     iterations=    19 aa    -0.918804       -0.834468E-01     1.66977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35378592     iterations=    16 aa     -2.24279        0.293102        -2.02488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64022359     iterations=    14 aa     0.863798        0.183759        -1.34697    
guidesymopt> BEST orientation guidesym value     -21.15441820     for aa      1.732282780         1.353878645       -0.1619268166     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7253565     RMS=    0.5710320489E-02
guidesymcheck> mean and sd:         0.4309359889        0.3049584059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4387192257        1.4387192257       -3.8794744010
guidesymcheck> mean and sd:         0.4154897857        0.2857727896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4187392826        2.4127213764       -3.3942280456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22153 E=    -119.969048812289     steps=   98 RMS= 0.71530E-02 Markov E=    -120.725356461185     t=     1356.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22154 E=    -120.070257602962     steps=  103 RMS= 0.79619E-02 Markov E=    -120.725356461185     t=     1356.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22155 E=    -120.729485653196     steps=   70 RMS= 0.64041E-02 Markov E=    -120.725356461185     t=     1356.7
guidesymopt> initial guidesym value for identity orientation=    -20.40545669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90691683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64786955     iterations=     8 aa     -1.14537         1.04068         1.04349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85393311     iterations=     8 aa     0.988331        -1.99017       -0.176939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51262202     iterations=    13 aa     0.283383       -0.911223E-01   -0.405797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52336447     iterations=     8 aa     0.737403        -1.79863        -1.64911    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20180266     iterations=    12 aa    -0.975073       -0.212965        -1.09786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60995517     iterations=    10 aa     -1.03047        0.185014       -0.335691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90691683     iterations=     7 aa    -0.780337        -1.01749        -2.40642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70956488     iterations=     7 aa      1.55012         1.58225         2.02950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90691683     iterations=    15 aa      1.99258         1.86985        -1.41274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90426490     iterations=    10 aa    -0.447474        -2.26047        -1.09908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33851638     iterations=     6 aa      1.83511        0.724755       -0.902890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46652717     iterations=    11 aa     0.690539        -1.13358        0.996897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91907470     iterations=    12 aa     0.565095        0.923376        -2.44037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91907470     iterations=    14 aa      2.40459         1.20988         1.10385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90691683     iterations=     9 aa    -0.219152        -1.06159        -1.61987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42740365     iterations=    11 aa     -1.77480         1.53801         1.23491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52336447     iterations=     8 aa     -1.50451       -0.144040        0.236251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70956488     iterations=     8 aa    -0.671261         1.37505       -0.712190    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20180266     iterations=     8 aa      1.94415        -2.08050        -1.45035    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20180266     iterations=    10 aa     -1.08171        0.747372        -2.54579    
guidesymopt> BEST orientation guidesym value     -21.20180266     for aa     -1.081709697        0.7473717071        -2.545786845     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7294857     RMS=    0.6404117389E-02
guidesymcheck> mean and sd:         0.4223255330        0.3002939667 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4453112084        1.4453112084       -3.3680537146
guidesymcheck> mean and sd:         0.4325104084        0.3087006832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4686832432        2.1247590871       -3.9026799534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22156 E=    -121.045825050317     steps=   66 RMS= 0.73819E-02 Markov E=    -120.729485653196     t=     1356.8
guidesymopt> initial guidesym value for identity orientation=    -20.54674007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16182132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60710272     iterations=    17 aa    -0.404058E-01    0.741891E-01     1.09381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02364720     iterations=    19 aa     0.810830        -2.07940       -0.316572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85859519     iterations=    18 aa     0.334049E-02     1.15369         1.29669    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28521788     iterations=    14 aa      2.16835        -1.55559        -1.33968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54331430     iterations=     7 aa     0.685549        0.958216       -0.922110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56003168     iterations=    15 aa     -1.08134         1.62705        0.830082    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60710272     iterations=    10 aa     -2.82752        -1.27822       -0.111001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58479257     iterations=     8 aa     0.278003        0.105670       -0.813445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54109559     iterations=    12 aa     0.245789         1.50564       -0.198299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02364720     iterations=    21 aa     0.923634        -2.02462       -0.255142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55227114     iterations=     7 aa      2.03702        0.862289        0.465129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02364720     iterations=    11 aa      1.64156        -1.49469        0.191400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53627600     iterations=    10 aa     -1.75303       -0.984446        0.471498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56003168     iterations=    12 aa      1.47672       -0.598279         2.01194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38250325     iterations=     8 aa    -0.658987        -1.30775        0.147375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51245404     iterations=     9 aa      1.38315        -1.39059       -0.512579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83857686     iterations=    11 aa    -0.773407E-01    0.956553         1.54834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56026994     iterations=     9 aa     0.133821        0.325920         2.53509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02364720     iterations=    12 aa     -1.09246       -0.123327         1.87623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53627600     iterations=    10 aa      1.01478        0.623750        0.714329    
guidesymopt> BEST orientation guidesym value     -21.28521788     for aa      2.168350290        -1.555586533        -1.339677386     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0458251     RMS=    0.7381885831E-02
guidesymcheck> mean and sd:         0.4221538455        0.3032677721 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4167476378        0.2974945046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3253390778        2.2324346669       -3.4324207390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22157 E=    -120.897938158137     steps=  109 RMS= 0.78092E-02 Markov E=    -121.045825050317     t=     1356.9
guidesymopt> initial guidesym value for identity orientation=    -20.01788068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74252564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54465560     iterations=    15 aa     -2.02514       -0.663738       -0.626976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67444988     iterations=    15 aa     -1.08849       -0.289477         2.13566    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74252564     iterations=    12 aa    -0.808250         1.99331       -0.391892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18917765     iterations=    10 aa    -0.601923        -2.41759        0.830876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37421610     iterations=    11 aa      1.60920       -0.514925       -0.461787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03637300     iterations=    10 aa     0.369379         2.15718        -1.70555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54465560     iterations=    11 aa     -2.26577        0.832239        -1.33018    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74252564     iterations=    12 aa     -2.04558        0.760048        0.578697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13916466     iterations=    11 aa     0.287449         2.01511        0.632254E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74252564     iterations=    11 aa     -2.33457       -0.744613         1.25132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30177744     iterations=    10 aa     0.684933       -0.158972        -1.62349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13916466     iterations=    11 aa     0.608588         1.94477       -0.139788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38263719     iterations=     8 aa      2.50321       -0.209247        0.415964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03637300     iterations=     7 aa      1.41477        0.418597E-01    0.821874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33442680     iterations=    14 aa     0.191450        0.118532E-02    -1.13193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24103928     iterations=     8 aa     -2.79726        0.467557        0.948354E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07408868     iterations=    12 aa      1.18171        -1.83300       -0.617279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35144285     iterations=    22 aa     -1.91807       -0.935174        -1.80199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33442680     iterations=    14 aa    -0.119353        0.238136         2.91198    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33442680     iterations=    36 aa     0.194952       -0.204846E-01    -1.35298    
guidesymopt> BEST orientation guidesym value     -20.74252564     for aa     -2.334567271       -0.7446127277         1.251324501     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8979382     RMS=    0.7809241503E-02
guidesymcheck> mean and sd:         0.4374721741        0.2879238184 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4473188885        0.3041792107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22158 E=    -120.544402340080     steps=   68 RMS= 0.46684E-02 Markov E=    -120.897938158137     t=     1357.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22159 E=    -119.908277586055     steps=   68 RMS= 0.58446E-02 Markov E=    -120.897938158137     t=     1357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22160 E=    -121.250504000366     steps=   61 RMS= 0.72807E-02 Markov E=    -120.897938158137     t=     1357.0
guidesymopt> initial guidesym value for identity orientation=    -20.21923950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08834503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99904710     iterations=    15 aa     0.665400         2.22536        0.522644    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36331728     iterations=    15 aa      2.43536        -2.06464         1.27633    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08834503     iterations=    13 aa     0.405642       -0.953565       -0.534484    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08834503     iterations=     9 aa     -1.99643        0.851173        0.553611    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08834503     iterations=    11 aa     0.923589       -0.491855        0.701681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99904710     iterations=    11 aa      1.13023       -0.887922         3.04926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77884708     iterations=    17 aa     0.606997        0.916866        0.277256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39415116     iterations=     7 aa      1.62475       -0.164947       -0.612636E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87932946     iterations=    14 aa     -2.79655        -1.39126        -1.30387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99904710     iterations=    15 aa      1.80858         1.37265       -0.136549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40313095     iterations=     9 aa      1.18330        0.344009E-01   -0.412209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28589506     iterations=    11 aa     -1.72548         1.62624         1.60108    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08834503     iterations=    12 aa     -2.27736        0.107867        0.941872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35290674     iterations=    13 aa      1.54342       -0.760138        0.478887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39415116     iterations=     7 aa     0.992874        -1.54883        -1.39588    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08834503     iterations=     6 aa    -0.633182        -1.12678        -2.15370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99904710     iterations=    14 aa      2.01910         1.07076       -0.306178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35290674     iterations=     7 aa      1.82879       -0.453962E-01     1.10350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77884708     iterations=    16 aa     -1.76245        -1.07524       -0.352633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17172862     iterations=     6 aa    -0.146935         1.17075        -1.88222    
guidesymopt> BEST orientation guidesym value     -21.08834503     for aa     0.4056417576       -0.9535645679       -0.5344841831     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2505040     RMS=    0.7280664002E-02
guidesymcheck> mean and sd:         0.4284754467        0.3606089949 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6194374191        1.6194374191       -2.8714323861
guidesymcheck> mean and sd:         0.3968396063        0.2967525990 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22161 E=    -120.868431058796     steps=  114 RMS= 0.77865E-02 Markov E=    -121.250504000366     t=     1357.1
guidesymopt> initial guidesym value for identity orientation=    -19.97143083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70443041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41774836     iterations=     9 aa      1.22304        0.110428        -1.37386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23538133     iterations=    13 aa     0.604833        -2.23995       -0.675517E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23538133     iterations=     7 aa    -0.794826        0.423745         1.40870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18535807     iterations=     8 aa      1.06600         1.27748        -1.36262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24539413     iterations=    12 aa     0.273144        -2.27713         1.37330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99543712     iterations=    26 aa    -0.228818E-01    0.335162        -1.22225    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23538133     iterations=    14 aa     0.163170        0.843394       -0.981702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41774836     iterations=    10 aa     0.982562        -2.12441         1.33046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41774836     iterations=     9 aa     0.724680        0.852611        0.581120E-04
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04559711     iterations=     9 aa     -1.48396        -1.63975        -1.11138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18513180     iterations=    12 aa     -2.35834         1.07008       -0.458552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04559711     iterations=     9 aa      1.05415        0.847926        -1.87215    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70443041     iterations=    17 aa    -0.317204        -1.18900        -1.78897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44058212     iterations=    11 aa    -0.714555       -0.457180       -0.315626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44058212     iterations=     7 aa     0.228123       -0.989298         1.97164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63812649     iterations=    12 aa    -0.143688        0.862633        -1.12032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18513180     iterations=    13 aa     0.479600        0.444056         1.13051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24539413     iterations=    14 aa    -0.176684        -2.17892         1.16188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13771509     iterations=    11 aa    -0.235006         2.01035        0.833862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23538133     iterations=     8 aa     -1.15473        -2.17905       -0.784654    
guidesymopt> BEST orientation guidesym value     -20.70443041     for aa    -0.3172043977        -1.189003177        -1.788969006     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8684311     RMS=    0.7786521016E-02
guidesymcheck> mean and sd:         0.4938461104        0.3997198977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.0639858556        2.0639858556       -3.6198978553
guidesymcheck> mean and sd:         0.4642616579        0.3602752836 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7318193095        2.2257320457       -3.2738400260
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22162 E=    -120.959303907854     steps=   61 RMS= 0.55813E-02 Markov E=    -120.868431058796     t=     1357.2
guidesymopt> initial guidesym value for identity orientation=    -20.14237262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81255610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18301460     iterations=    10 aa     0.249919E-01    0.172773       -0.359894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27383439     iterations=     9 aa     -1.91260       -0.422524        -1.62967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38698155     iterations=    13 aa      2.74342        -1.78037         1.19660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04007619     iterations=    14 aa     -1.64324       -0.325020        -1.15123    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81255610     iterations=     8 aa    -0.369042        -1.23271        -1.88058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65129640     iterations=     9 aa    -0.670933        0.504052        0.315595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90242390     iterations=     8 aa    -0.714563        -2.31111       -0.144883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14608661     iterations=    14 aa      1.70258       -0.784396         1.42031    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81255610     iterations=    10 aa     -1.48689       -0.998177        -2.94868    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81255610     iterations=    27 aa     -2.24870       -0.254199         1.06952    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81255610     iterations=    21 aa     -2.25495       -0.343968         1.10958    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81255610     iterations=    11 aa    -0.200050         2.16314       -0.815066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17145911     iterations=     8 aa     -1.55472         1.37152         1.06456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21124010     iterations=    11 aa      3.18114        0.804882       -0.191977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37780397     iterations=     9 aa     -1.88922       -0.886169       -0.554118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12201487     iterations=     7 aa      1.92946        0.344611        0.551987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23899585     iterations=    13 aa     -1.84863         2.04209       -0.722824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04007619     iterations=    21 aa      1.18989        -1.55635         1.91560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28293748     iterations=     9 aa     -1.30634        -1.49768        0.692515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27383439     iterations=    14 aa     -1.30411        -1.14983       -0.931105    
guidesymopt> BEST orientation guidesym value     -20.81255610     for aa     -2.254946483       -0.3439676823         1.109581875     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9593039     RMS=    0.5581287369E-02
guidesymcheck> mean and sd:         0.4600316938        0.3536420931 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5244009511        1.5244009511       -3.4712844420
       9        1.9198535550        1.9198535550       -3.2472135283
guidesymcheck> suggest replacing atom        9 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22163 E=     -120.1408925891 steps=   76 RMS= 0.56997E-02                               t=     1357.3
guidesymcheck> suggest replacing atom       23 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22164 E=     -120.8849882427 steps=  135 RMS= 0.68099E-02                               t=     1357.3
guidesymcheck> mean and sd:         0.4788095678        0.3821017906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9435833213        2.1375716502       -3.5478049750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22165 E=    -119.966849562563     steps=  110 RMS= 0.72601E-02 Markov E=    -120.959303907854     t=     1357.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22166 E=    -119.948241314284     steps=   82 RMS= 0.76303E-02 Markov E=    -120.959303907854     t=     1357.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22167 E=    -120.334868777469     steps=  107 RMS= 0.72378E-02 Markov E=    -120.959303907854     t=     1357.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22168 E=    -119.779983241745     steps=   89 RMS= 0.72449E-02 Markov E=    -120.959303907854     t=     1357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22169 E=    -120.632889481792     steps=   81 RMS= 0.71826E-02 Markov E=    -120.959303907854     t=     1357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22170 E=    -120.958963689770     steps=   68 RMS= 0.71040E-02 Markov E=    -120.959303907854     t=     1357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22171 E=    -119.882108495543     steps=  100 RMS= 0.62161E-02 Markov E=    -120.958963689770     t=     1357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22172 E=    -120.952209911086     steps=   59 RMS= 0.65586E-02 Markov E=    -120.958963689770     t=     1357.7
guidesymopt> initial guidesym value for identity orientation=    -20.13163230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77301511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19415360     iterations=    14 aa     -2.40932         1.01490       -0.432360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44131297     iterations=    12 aa    -0.155036         2.50287        0.875343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34121239     iterations=    13 aa     -2.35775        0.932491       -0.820623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34121239     iterations=     7 aa     0.545042        0.575132        0.542301    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33805453     iterations=    18 aa    -0.806490         2.72068        -1.82295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30227563     iterations=     8 aa     0.515728        0.683405        -1.91124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08301737     iterations=    14 aa      1.54274        -1.23866       -0.575939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07406353     iterations=     9 aa     -1.40270        -1.25197        -1.46413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19415360     iterations=    11 aa     -1.59189        -2.12788        0.549957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05623505     iterations=     9 aa     -1.49387        0.177372        0.956704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13626712     iterations=     8 aa     0.314304        0.154789E-01    -1.67468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08301737     iterations=     9 aa      1.81717       -0.671521       -0.151079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68609358     iterations=     9 aa      2.10619        -1.01012        0.370766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44131297     iterations=    10 aa     0.311826       -0.985043         2.17977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33805453     iterations=     8 aa     -2.04324        0.575589E-01   -0.676591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19165838     iterations=    11 aa      1.70698         2.66372       -0.354756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30227563     iterations=    16 aa     -2.71588        -1.08574        -1.10698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34853137     iterations=     6 aa     -2.26701        0.261727        -1.18787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34853137     iterations=    13 aa     -1.19796        -1.64853        0.640196E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44131297     iterations=    13 aa      1.50638         1.76928        0.160832    
guidesymopt> BEST orientation guidesym value     -20.77301511     for aa      1.050823187       -0.3714775177        0.8052266038     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9522099     RMS=    0.6558609727E-02
guidesymcheck> mean and sd:         0.4861067381        0.4010181079 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.7244597828        1.7244597828       -3.1413645248
      47        2.1373598447        2.1373598447       -3.3842646442
guidesymcheck> suggest replacing atom       47 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22173 E=     -119.8903780764 steps=   73 RMS= 0.75913E-02                               t=     1357.8
guidesymcheck> suggest replacing atom       64 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22174 E=     -120.6784874614 steps=   87 RMS= 0.63202E-02                               t=     1357.9
guidesymcheck> mean and sd:         0.4638781219        0.3533517181 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.6543446632        1.9483787226       -3.3517067057
       9        1.9283463086        2.1043713310       -3.1932473049
guidesymcheck> suggest replacing atom        9 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22175 E=     -119.9116862489 steps=   72 RMS= 0.76028E-02                               t=     1357.9
guidesymcheck> suggest replacing atom       23 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22176 E=     -120.0205689537 steps=   68 RMS= 0.75822E-02                               t=     1358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22177 E=    -119.442453792103     steps=  112 RMS= 0.70040E-02 Markov E=    -120.952209911086     t=     1358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22178 E=    -120.062641345905     steps=  114 RMS= 0.49997E-02 Markov E=    -120.952209911086     t=     1358.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22179 E=    -119.775596247031     steps=   92 RMS= 0.63602E-02 Markov E=    -120.952209911086     t=     1358.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22180 E=    -120.894736388293     steps=   92 RMS= 0.52757E-02 Markov E=    -120.952209911086     t=     1358.2
guidesymopt> initial guidesym value for identity orientation=    -20.14411532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73459349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42041293     iterations=    13 aa      1.61037         2.64197         1.29886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42884245     iterations=     9 aa     0.132370        -2.27747         1.33128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35139828     iterations=     8 aa      2.16494        -1.66323        -1.07444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42041293     iterations=    13 aa      2.09003        -1.06530        0.347336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42884245     iterations=     8 aa      1.22833       -0.401877        -1.47543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86513597     iterations=    13 aa     -1.21802        -1.84962        -1.89874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35139828     iterations=    15 aa      1.92628         1.37189       -0.189433E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28561383     iterations=    10 aa     0.472716E-01     1.10367       -0.908953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01257533     iterations=    10 aa     0.559005        -1.27015         1.55631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35139828     iterations=    19 aa    -0.313456       -0.750944         1.01720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81391941     iterations=    12 aa      1.16742         1.86115         1.03360    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73459349     iterations=    12 aa      1.21932        0.750466         2.40598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31773923     iterations=    14 aa     0.270773         1.22773         1.05545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42041293     iterations=     9 aa      2.45989       -0.444871E-01    0.768947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28561383     iterations=    12 aa    -0.860191E-01     1.08287       -0.689984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28561383     iterations=    14 aa    -0.128045E-01     1.09572       -0.811338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91827469     iterations=    10 aa    -0.242214         2.42098        0.492635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31773923     iterations=    19 aa      1.01523        0.632827       -0.337833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87017144     iterations=     8 aa      1.49757       -0.378892E-01    -2.61967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35139828     iterations=    22 aa     0.349639         2.47467        0.727878    
guidesymopt> BEST orientation guidesym value     -20.73459349     for aa      1.219319558        0.7504659843         2.405980726     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8947364     RMS=    0.5275696896E-02
guidesymcheck> mean and sd:         0.5090945731        0.4277928587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.2581965788        2.2581965788       -3.3854242355
guidesymcheck> mean and sd:         0.4782388405        0.3531602256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7588430796        3.0742811550       -3.1948588715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22181 E=    -120.475219853892     steps=  109 RMS= 0.71573E-02 Markov E=    -120.894736388293     t=     1358.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22182 E=    -119.401306768780     steps=   85 RMS= 0.72968E-02 Markov E=    -120.894736388293     t=     1358.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22183 E=    -119.789124436731     steps=  147 RMS= 0.64876E-02 Markov E=    -120.894736388293     t=     1358.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22184 E=    -120.552820277848     steps=   77 RMS= 0.79095E-02 Markov E=    -120.894736388293     t=     1358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22185 E=    -120.370795400332     steps=  162 RMS= 0.71029E-02 Markov E=    -120.894736388293     t=     1358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22186 E=    -119.441551274087     steps=   96 RMS= 0.77072E-02 Markov E=    -120.894736388293     t=     1358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22187 E=    -118.651415955382     steps=   88 RMS= 0.66915E-02 Markov E=    -120.894736388293     t=     1358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22188 E=    -118.984936240559     steps=   96 RMS= 0.69574E-02 Markov E=    -120.894736388293     t=     1358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22189 E=    -120.988289760788     steps=  121 RMS= 0.56386E-02 Markov E=    -120.894736388293     t=     1358.8
guidesymopt> initial guidesym value for identity orientation=    -20.05526633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63898383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13330986     iterations=     5 aa      1.65920        -2.29428       -0.482580E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50767901     iterations=    19 aa    -0.921488        0.623701        -1.97956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13115054     iterations=    21 aa     0.719975        -1.48527        -1.08616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33062265     iterations=    12 aa     -1.24940        -1.95304        -1.33726    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63898383     iterations=    21 aa     -1.43748         1.59267        0.333304E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63898383     iterations=    13 aa     0.106475         2.27427       -0.846344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14311269     iterations=     9 aa    -0.787084        -1.86753        -2.03203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00062232     iterations=     8 aa    -0.759243        0.153770         2.23870    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63898383     iterations=    11 aa    -0.582185         2.10994       -0.503253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30018099     iterations=    18 aa    -0.897532        0.358501        0.941678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16421361     iterations=    14 aa    -0.318209        -2.64569        -1.04631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24767369     iterations=    12 aa    -0.441591        -1.74794         2.08084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13537563     iterations=    15 aa    -0.576058E-01    0.682228E-01    -1.38383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16421361     iterations=    12 aa      1.63269         2.27857         1.16815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24767369     iterations=    14 aa      1.61960        0.758232        0.626091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96372143     iterations=    16 aa     0.248548       -0.413030         1.81366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50767901     iterations=    17 aa      1.89424         1.16104        0.707285E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77057389     iterations=     8 aa      1.43449        -1.11925        -1.46574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30018099     iterations=     8 aa      2.24795       -0.536790        0.704079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14588645     iterations=    12 aa      2.39990        0.586063        -1.23803    
guidesymopt> BEST orientation guidesym value     -20.63898383     for aa     -1.437479981         1.592668387        0.3333040956E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9882898     RMS=    0.5638562114E-02
guidesymcheck> mean and sd:         0.4684963758        0.3385703697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5684137665        1.5684137665       -3.1348943990
guidesymcheck> mean and sd:         0.4632613131        0.3304558029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5001928441        2.6003716246       -3.5138443850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22190 E=    -120.396765092233     steps=  107 RMS= 0.75963E-02 Markov E=    -120.988289760788     t=     1358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22191 E=    -120.965015861360     steps=  148 RMS= 0.48227E-02 Markov E=    -120.988289760788     t=     1359.0
guidesymopt> initial guidesym value for identity orientation=    -19.87162439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34651553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92648042     iterations=    12 aa     0.809251        -1.41635        0.710274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03351342     iterations=    12 aa     0.195554        -1.69563        0.469956    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38347397     iterations=    10 aa     0.754004         2.28666        -1.13919    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05093387     iterations=     9 aa     -1.94745        0.699433       -0.753042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08851812     iterations=    17 aa     0.273515E-01    0.964036         1.42907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97526734     iterations=    12 aa      2.27766        -1.05581        -1.79114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16687622     iterations=     8 aa     0.831429        0.745310        0.274379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31949414     iterations=    11 aa     -1.27449       -0.337846E-01     1.82685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11672919     iterations=    10 aa     -1.01821        -2.76715       -0.484031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95833444     iterations=     7 aa     -1.03261        -2.63894        0.249374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11672919     iterations=    15 aa     -1.39810        -2.64104       -0.517336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00916968     iterations=    16 aa      2.35166        0.181312        -1.49425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08603095     iterations=    16 aa     0.612499         3.00744       -0.318755    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38347397     iterations=     8 aa     0.844159       -0.550255        0.473330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87282762     iterations=    16 aa    -0.662412         1.61793         1.55144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15087888     iterations=    13 aa     -2.24632       -0.208805        -1.15009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92748885     iterations=    10 aa     -1.41679        -1.79785         1.80630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90638026     iterations=    11 aa      1.46408       -0.467397        0.357075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15087888     iterations=    23 aa     0.472169        -2.10627        0.895984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05093387     iterations=    10 aa     0.629934        -1.45061        -2.39609    
guidesymopt> BEST orientation guidesym value     -20.38347397     for aa     0.8441594732       -0.5502550160        0.4733300681     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9650159     RMS=    0.4822745943E-02
guidesymcheck> mean and sd:         0.5004354173        0.3563007571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6245209570        1.6245209570       -3.8487681280
guidesymcheck> mean and sd:         0.4780941616        0.3342784774 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22192 E=    -119.382866967859     steps=  112 RMS= 0.58470E-02 Markov E=    -120.965015861360     t=     1359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22193 E=    -120.158083525034     steps=   71 RMS= 0.70752E-02 Markov E=    -120.965015861360     t=     1359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22194 E=    -120.965133018451     steps=   77 RMS= 0.43408E-02 Markov E=    -120.965015861360     t=     1359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22195 E=    -120.298657077697     steps=   59 RMS= 0.70717E-02 Markov E=    -120.965133018451     t=     1359.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22196 E=    -120.603701535404     steps=  126 RMS= 0.68473E-02 Markov E=    -120.965133018451     t=     1359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22197 E=    -120.850175859735     steps=  114 RMS= 0.76123E-02 Markov E=    -120.965133018451     t=     1359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22198 E=    -118.596847050969     steps=  101 RMS= 0.63185E-02 Markov E=    -120.965133018451     t=     1359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22199 E=    -120.670747691225     steps=   64 RMS= 0.79210E-02 Markov E=    -120.965133018451     t=     1359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22200 E=    -120.352338376899     steps=   68 RMS= 0.69752E-02 Markov E=    -120.965133018451     t=     1359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22201 E=    -118.873607476863     steps=   74 RMS= 0.74875E-02 Markov E=    -120.965133018451     t=     1359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22202 E=    -120.355214822593     steps=  129 RMS= 0.69208E-02 Markov E=    -120.965133018451     t=     1359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22203 E=    -119.386440139687     steps=   88 RMS= 0.70886E-02 Markov E=    -120.965133018451     t=     1359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22204 E=    -120.254260934165     steps=   86 RMS= 0.75228E-02 Markov E=    -120.965133018451     t=     1359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22205 E=    -120.585720184263     steps=   70 RMS= 0.70349E-02 Markov E=    -120.965133018451     t=     1359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22206 E=    -120.495933009266     steps=   96 RMS= 0.71804E-02 Markov E=    -120.965133018451     t=     1359.7
guidesymopt> initial guidesym value for identity orientation=    -19.83464996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43263728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12761172     iterations=     8 aa    -0.774496        -1.26272        -1.09768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15317810     iterations=    10 aa     -1.37374       -0.459517         2.27973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12026222     iterations=    11 aa      2.10270        -1.23022        -1.22886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37524176     iterations=     7 aa     0.941886        0.546990       -0.616806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09882433     iterations=    17 aa     0.580168        -2.18379        -1.74236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19053017     iterations=     8 aa      1.12290        0.613255         2.74787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15317810     iterations=     6 aa      2.27733        0.667779E-02     1.17054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09882433     iterations=     9 aa     0.430227         2.23128         1.75892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09882433     iterations=    12 aa     -1.32955       -0.189662        0.195090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15317810     iterations=     9 aa     -1.25533        0.820816E-01     1.63384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91130170     iterations=    16 aa     0.907493        -1.07858        -1.44419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85117662     iterations=    11 aa      1.22463        0.481194        0.176750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09882433     iterations=    17 aa      1.68273       -0.764766       -0.641017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37524176     iterations=    12 aa     -1.53076        -1.40164       -0.155636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13111000     iterations=     6 aa     0.131201        -1.18855        0.799562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15317810     iterations=     9 aa     0.936396E-02    -2.11796       -0.710361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15317810     iterations=    16 aa    -0.497431        0.985298       -0.205513    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.43263728     iterations=    17 aa     0.794465E-01    0.886115        -1.84138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15317810     iterations=    12 aa    -0.375726         1.04558       -0.425005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28358399     iterations=    10 aa      1.29886         2.42157        -1.54158    
guidesymopt> BEST orientation guidesym value     -20.43263728     for aa     0.7944650451E-01    0.8861145947        -1.841384292     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4959330     RMS=    0.7180414452E-02
guidesymcheck> mean and sd:         0.4758600156        0.3246663525 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4897252254        0.3574306108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6531806383        2.5546676153       -3.4815547480
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22207 E=    -118.685171236848     steps=  132 RMS= 0.77624E-02 Markov E=    -120.495933009266     t=     1359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22208 E=    -120.009311359721     steps=   87 RMS= 0.67177E-02 Markov E=    -120.495933009266     t=     1359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22209 E=    -119.811788668894     steps=  143 RMS= 0.69994E-02 Markov E=    -120.495933009266     t=     1360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22210 E=    -119.946389107750     steps=   75 RMS= 0.66107E-02 Markov E=    -120.495933009266     t=     1360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22211 E=    -119.457976840150     steps=   72 RMS= 0.77636E-02 Markov E=    -120.495933009266     t=     1360.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22212 E=    -120.083465519774     steps=   73 RMS= 0.64985E-02 Markov E=    -120.495933009266     t=     1360.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22213 E=    -120.496331890241     steps=   60 RMS= 0.55633E-02 Markov E=    -120.495933009266     t=     1360.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22214 E=    -120.630277331853     steps=  149 RMS= 0.70700E-02 Markov E=    -120.496331890241     t=     1360.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.65525900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26902865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05293593     iterations=    13 aa    -0.964386         1.48898        0.713563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05293593     iterations=    11 aa     -1.52321       -0.823477        -1.84732    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34350559     iterations=    10 aa     0.301671         1.00358        0.634679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79879612     iterations=    11 aa    -0.461733         1.65005         1.91558    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39159087     iterations=    10 aa    -0.715036        -2.17482        0.492146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98087251     iterations=     7 aa     0.485129        -1.58869        -2.54237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98804706     iterations=     9 aa     -1.64094         1.67860       -0.377866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38192966     iterations=    13 aa     0.843703       -0.715352        0.149203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38192966     iterations=    14 aa    -0.942969         1.82988       -0.385305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02103369     iterations=     8 aa      1.23826         1.54496       -0.511574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78540666     iterations=     8 aa      1.63699        0.310147       -0.220310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98804706     iterations=     9 aa     0.489514         1.18274         2.92428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91205136     iterations=    15 aa    -0.469824         1.80037        -1.94432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84114715     iterations=    18 aa     -1.76345        0.327580        0.351083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98087251     iterations=    11 aa     0.550479        -2.55333         1.70288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85238293     iterations=     9 aa     0.382781        -1.45376         1.35082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24691751     iterations=    11 aa      2.27064       -0.768013        0.316344    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95087825     iterations=     8 aa     -1.34665        -1.94061        -1.35737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26902865     iterations=    18 aa    -0.418942       -0.927373         1.02496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74853493     iterations=     5 aa     -2.86777       -0.351515E-01    0.724228    
guidesymopt> BEST orientation guidesym value     -20.39159087     for aa    -0.7150361026        -2.174822721        0.4921457647     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6302773     RMS=    0.7070028209E-02
guidesymcheck> mean and sd:         0.4454331370        0.3015868170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5161837042        1.5161837042       -3.1136473126
guidesymcheck> mean and sd:         0.4617594523        0.3295886432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6869164347        1.9633942473       -3.5777160421
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22215 E=    -120.602390334142     steps=   87 RMS= 0.67210E-02 Markov E=    -120.630277331853     t=     1360.3
guidesymopt> initial guidesym value for identity orientation=    -19.74408013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58613685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49118762     iterations=    10 aa     0.657430        0.993442        -2.75509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80309378     iterations=    11 aa    -0.605804E-01    0.894077E-01    -1.27666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08060993     iterations=    10 aa    -0.176634         1.42125        0.155577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97947595     iterations=     7 aa    -0.983925        -1.24920        0.721959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28923893     iterations=    11 aa     0.421698         1.97510        0.916925E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81146998     iterations=     6 aa     0.575430       -0.213312        -1.10948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49118762     iterations=    10 aa    -0.665786        0.469015        0.889872E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16878123     iterations=    15 aa     -1.97318       -0.469769        -2.09042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18536421     iterations=     8 aa      1.73440        -2.15229       -0.964231E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58613685     iterations=    10 aa     -1.87246        -1.18492       -0.264124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75038984     iterations=     9 aa     -1.70245        0.400264        0.578784E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34798833     iterations=     8 aa      2.08699        -1.63477        -1.45645    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58613685     iterations=    12 aa    -0.967883E-01    -2.32218        0.783584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28608631     iterations=    17 aa    -0.159414         2.51942        -1.01123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49118762     iterations=    17 aa    -0.702600        0.415377        0.239617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77554264     iterations=     6 aa     0.207782        0.972708       -0.442855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81174130     iterations=     9 aa     0.542600         1.36225        0.249332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00593211     iterations=     7 aa     -1.27676         1.98144        -1.42246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03457921     iterations=    14 aa      1.75979       -0.238227        0.180348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81174130     iterations=     7 aa     -1.98193         1.39551        -2.16530    
guidesymopt> BEST orientation guidesym value     -20.58613685     for aa      1.058387945       -0.8128930814E-01    -1.611534146     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6023903     RMS=    0.6720984114E-02
guidesymcheck> mean and sd:         0.4749244906        0.3561647997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.8385026022        1.8385026022       -3.4957458613
guidesymcheck> mean and sd:         0.4562323518        0.3302800666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7377373761        2.6281462156       -3.5010946808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22216 E=    -120.596892607692     steps=   70 RMS= 0.78012E-02 Markov E=    -120.602390334142     t=     1360.4
guidesymopt> initial guidesym value for identity orientation=    -19.77581440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66111174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98414000     iterations=     7 aa     -1.76856       -0.154600         1.26764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55711775     iterations=    10 aa      1.01621       -0.370302        0.823297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33967249     iterations=    14 aa      1.21403         1.79588        0.259479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33967249     iterations=    12 aa    -0.876083       -0.472734       -0.470745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84969058     iterations=     8 aa     -1.68869       -0.110826        0.189144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20196030     iterations=    16 aa     0.128312E-01     1.60948       -0.126482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46574305     iterations=    14 aa    -0.920794       -0.227839         1.71612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46574305     iterations=     9 aa    -0.498624        0.670829       -0.483768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55711775     iterations=     9 aa     -1.15796         1.75402       -0.220535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33967249     iterations=    12 aa      1.57328         1.47454        0.177333E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29903049     iterations=    11 aa     -2.08683        0.888719        0.792385E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25803025     iterations=     7 aa     -1.37438       -0.187156        -2.02573    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66111174     iterations=     9 aa    -0.508660        -2.18556        0.559991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21325224     iterations=    10 aa     0.737268        0.118125        -2.21102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98414000     iterations=     6 aa     0.748641        -1.35685       -0.498695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86662146     iterations=     9 aa    -0.625150E-01   -0.155640         3.06841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20196030     iterations=    19 aa     0.436160        -1.48022        0.338390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55711775     iterations=    18 aa     0.346154        -1.02224       -0.795469    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66111174     iterations=    17 aa     0.728690        0.621522       -0.244958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33967249     iterations=    21 aa     -1.09574        0.752020        -2.41717    
guidesymopt> BEST orientation guidesym value     -20.66111174     for aa    -0.5086601063        -2.185560329        0.5599906365     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5968926     RMS=    0.7801247271E-02
guidesymcheck> mean and sd:         0.4425425888        0.3342965825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6073777729        1.6073777729       -3.5111279542
guidesymcheck> mean and sd:         0.4899842902        0.3922178043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7145528580        2.3823762334       -3.4863782959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22217 E=    -119.699113369392     steps=   96 RMS= 0.77903E-02 Markov E=    -120.596892607692     t=     1360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22218 E=    -120.880177998300     steps=   87 RMS= 0.60999E-02 Markov E=    -120.596892607692     t=     1360.5
guidesymopt> initial guidesym value for identity orientation=    -19.86880372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33575828    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85334124     iterations=    13 aa    -0.315210        -2.24298         1.73785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22667958     iterations=     8 aa    -0.194286E-01     2.37037        0.903899    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62564755     iterations=    21 aa    -0.291005         1.07253         1.77394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33575828     iterations=     8 aa    -0.524508        0.627439       -0.398499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16282185     iterations=     9 aa     0.801192        -2.24370       -0.931317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97796529     iterations=    11 aa    -0.773386         3.10721        0.119427    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62564755     iterations=    10 aa      1.13987       -0.586595        -2.41077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97336724     iterations=     6 aa     0.508758       -0.189222E-01    0.362492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33575828     iterations=     8 aa    -0.553390        0.598842       -0.304712    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77822609     iterations=     9 aa     -1.59124        0.713311        -1.75592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33575828     iterations=    11 aa    -0.423497        0.714020       -0.701883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33575828     iterations=     6 aa     0.435589        0.996377        -2.45008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79374995     iterations=     6 aa    -0.285584       -0.869628         2.34751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72931221     iterations=    11 aa      1.18345        -1.55603         1.67757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97671339     iterations=     8 aa    -0.628754        -1.56174         1.12942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25916509     iterations=    15 aa    -0.204432E-01    -1.06233        -2.02125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16282185     iterations=    10 aa     0.255785         1.28547        -2.55714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97723205     iterations=     8 aa    -0.309711        0.161969        0.670351    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64030269     iterations=     9 aa     -2.10505        0.577118        0.650174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89065764     iterations=    12 aa     0.100811        0.819531E-01   -0.185478    
guidesymopt> BEST orientation guidesym value     -20.64030269     for aa     -2.105047990        0.5771179577        0.6501743356     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8801780     RMS=    0.6099874627E-02
guidesymcheck> mean and sd:         0.4571865905        0.3568067983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6302882379        1.6302882379       -3.7291895155
guidesymcheck> mean and sd:         0.4550617878        0.3539377610 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22219 E=    -120.879545950461     steps=  100 RMS= 0.60834E-02 Markov E=    -120.880177998300     t=     1360.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22220 E=    -120.783607430004     steps=  106 RMS= 0.60492E-02 Markov E=    -120.879545950461     t=     1360.7
guidesymopt> initial guidesym value for identity orientation=    -19.95883606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48246902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35951892     iterations=     9 aa     0.780058         1.25852        -1.00627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29131807     iterations=    10 aa      2.27142       -0.129265        0.715867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35951892     iterations=    11 aa     0.787298E-01     1.40332       -0.187177    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48246902     iterations=     6 aa     -2.23029        0.656967        0.147341    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53319426     iterations=    22 aa      1.08918       -0.569532E-01    -1.66185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87113383     iterations=    11 aa     -2.30562       -0.148892         1.01291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53788079     iterations=    11 aa     0.856579         2.05970        0.476365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53788079     iterations=     8 aa      2.22831        -1.29711        -1.27241    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87113383     iterations=    12 aa     -2.32226       -0.699303         1.22711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53319426     iterations=    23 aa     -2.06652       -0.851703       -0.520336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84236764     iterations=     9 aa      1.41702        0.668940        0.522299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96605989     iterations=    10 aa      1.62347        0.486265E-03     1.15587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02096825     iterations=     8 aa    -0.936404E-01    0.133353        -1.52059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87591708     iterations=     7 aa     0.295871         2.02544        0.101464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87959223     iterations=    19 aa      2.70486       -0.529145        -1.70149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87959223     iterations=    16 aa     -1.01148       -0.720625        -1.50640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10018974     iterations=    12 aa     0.895343         2.08118         1.76234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99282755     iterations=    11 aa     -1.54694        -2.64410        0.303676E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87113383     iterations=    18 aa     -1.55108       -0.854540        -3.07431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34184210     iterations=    15 aa    -0.798550E-01    0.957735        -1.61605    
guidesymopt> BEST orientation guidesym value     -20.87113383     for aa     -2.322261595       -0.6993026089         1.227110244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7836074     RMS=    0.6049206334E-02
guidesymcheck> mean and sd:         0.4326132121        0.3505220514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6314431933        1.6314431933       -3.8593283598
guidesymcheck> mean and sd:         0.4213245955        0.3397972321 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.4484098157        1.9314618591       -2.8654108397
      64        1.5110610896        3.1425042829       -3.8593283598
guidesymcheck> suggest replacing atom       64 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22221 E=     -120.7838713862 steps=   52 RMS= 0.73276E-02                               t=     1360.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22222 E=     -120.5451929348 steps=   86 RMS= 0.71219E-02                               t=     1360.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22223 E=    -120.545217808362     steps=   61 RMS= 0.67200E-02 Markov E=    -120.783607430004     t=     1360.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22224 E=    -121.085629296504     steps=  140 RMS= 0.76381E-02 Markov E=    -120.783607430004     t=     1360.9
guidesymopt> initial guidesym value for identity orientation=    -19.97488167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99656132    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58091783     iterations=     9 aa     -2.21854       -0.946644         1.35242    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43744935     iterations=    12 aa     -2.04418        -2.26484        -1.36017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74866089     iterations=    15 aa      1.13750        -2.16859        -1.11879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39555298     iterations=     9 aa      1.15481         1.74436        0.832961E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01367371     iterations=     9 aa     0.216584         1.30787        -1.24867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04303092     iterations=    12 aa      1.86636        0.224965       -0.159347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04303092     iterations=    11 aa    -0.964005         1.19301        -1.89038    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58091783     iterations=    12 aa     -2.23078       -0.855447         1.31930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88977060     iterations=     5 aa     -2.26421         1.49262       -0.246912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01011382     iterations=    15 aa     0.372695        -2.02284        -1.56528    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58091783     iterations=    16 aa     0.431869        -1.01904       -0.671495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13093868     iterations=    12 aa     0.842265E-01    -1.03165        -2.13979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35223102     iterations=    11 aa     -1.49059         1.02984         2.80811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02539527     iterations=    12 aa     -1.00102       -0.520090        -1.47996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85109471     iterations=     9 aa      1.95803       -0.412252E-01    -1.47234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39555298     iterations=    14 aa     -1.75752         1.89081         1.47527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00196363     iterations=     8 aa     -1.34083        -1.41486         1.18296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43744935     iterations=    12 aa     -3.38397        -1.06058        -1.16512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39175133     iterations=    12 aa     0.748264        0.338489       -0.781905    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58091783     iterations=    13 aa    -0.412610        -1.24216        -1.93404    
guidesymopt> BEST orientation guidesym value     -20.58091783     for aa    -0.4126104369        -1.242163688        -1.934041813     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0856293     RMS=    0.7638113999E-02
guidesymcheck> mean and sd:         0.4221263894        0.2810249115 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4555496027        0.3358550403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8515947552        2.5606855457       -3.0227285861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22225 E=    -119.684238575833     steps=  133 RMS= 0.79559E-02 Markov E=    -121.085629296504     t=     1361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22226 E=    -121.371151459062     steps=   95 RMS= 0.75141E-02 Markov E=    -121.085629296504     t=     1361.1
guidesymopt> initial guidesym value for identity orientation=    -19.95877655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95924370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81135567     iterations=    13 aa      1.59605         2.65354        0.377977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33282226     iterations=    16 aa    -0.350598        -2.58322        -1.10826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76425449     iterations=    10 aa     -1.01807         1.52973         1.35132    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33282226     iterations=    18 aa      1.83532         1.96933         1.19740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25383563     iterations=    10 aa    -0.519174         2.20124         1.00320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25383563     iterations=     6 aa      1.07856        -1.01842         2.52197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02984104     iterations=     7 aa     0.654567        -1.95243       -0.190669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04960943     iterations=    14 aa     -1.26801        -1.08592         1.35162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25383563     iterations=     9 aa    -0.835081       -0.665970       -0.480794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01663283     iterations=    11 aa     0.886510E-01     1.36542       -0.266967E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01663283     iterations=    10 aa    -0.949167E-01    -1.77081       -0.669074E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83173158     iterations=     9 aa     0.996155       -0.127591       -0.261910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02984104     iterations=     7 aa      1.34387        -1.56928        0.286028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29908563     iterations=    16 aa      2.71892        -1.37993         1.39176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11906098     iterations=    12 aa    -0.677620       -0.637513        0.554444E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55064795     iterations=     7 aa     0.287608E-01    -1.17586        -1.31903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29908563     iterations=    10 aa    -0.309158        0.995350         1.88520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10383130     iterations=    13 aa     0.422005       -0.517376        -1.07295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33282226     iterations=    14 aa      2.25804       -0.461445        0.323741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33282226     iterations=    13 aa    -0.272411        0.902534        -1.42549    
guidesymopt> BEST orientation guidesym value     -20.55064795     for aa     0.2876083340E-01    -1.175858782        -1.319028987     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3711515     RMS=    0.7514116535E-02
guidesymcheck> mean and sd:         0.4274845661        0.2808273116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4426856301        0.3042877256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5882430948        2.3399144361       -2.9258842959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22227 E=    -121.371451731270     steps=   52 RMS= 0.72526E-02 Markov E=    -121.371151459062     t=     1361.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22228 E=    -120.695540143740     steps=   71 RMS= 0.77321E-02 Markov E=    -121.371451731270     t=     1361.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22229 E=    -121.371232104594     steps=   54 RMS= 0.71221E-02 Markov E=    -121.371451731270     t=     1361.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22230 E=    -120.168485596480     steps=   65 RMS= 0.76982E-02 Markov E=    -121.371232104594     t=     1361.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22231 E=    -120.204724477785     steps=   98 RMS= 0.54757E-02 Markov E=    -121.371232104594     t=     1361.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22232 E=    -119.012345811715     steps=  106 RMS= 0.78144E-02 Markov E=    -121.371232104594     t=     1361.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22233 E=    -120.962090346434     steps=  103 RMS= 0.74437E-02 Markov E=    -121.371232104594     t=     1361.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22234 E=    -121.371924001369     steps=   58 RMS= 0.57716E-02 Markov E=    -121.371232104594     t=     1361.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22235 E=    -120.477522321184     steps=   85 RMS= 0.56656E-02 Markov E=    -121.371924001369     t=     1361.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22236 E=    -120.434723224836     steps=   93 RMS= 0.76730E-02 Markov E=    -121.371924001369     t=     1361.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22237 E=    -121.135796094153     steps=   88 RMS= 0.68479E-02 Markov E=    -121.371924001369     t=     1361.6
guidesymopt> initial guidesym value for identity orientation=    -20.09876371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15031831    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60746488     iterations=     7 aa    -0.341129         2.14022       -0.759787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15031831     iterations=    15 aa     0.787238E-01    0.107278       -0.408672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14924805     iterations=    14 aa     0.572809        -1.74533         2.63147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21214297     iterations=    12 aa      2.01690        -2.06399        -1.60432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07540219     iterations=     9 aa    -0.794742E-01    0.280622        -1.62742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45367774     iterations=    22 aa     0.936334       -0.742370        -2.49591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04761132     iterations=    11 aa     0.218408         1.19522        -1.46971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26962334     iterations=    10 aa    -0.691250E-01     1.18856         1.44925    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60746488     iterations=    13 aa     0.206626        -1.11239        -1.09386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97453155     iterations=     6 aa     -1.05780         2.39115        -1.73323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03236245     iterations=    12 aa      1.90427       -0.674527        0.711473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45109348     iterations=    10 aa      1.19900         2.25159       -0.907559    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60746488     iterations=     9 aa     -1.93114        0.836974        0.449475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45367774     iterations=    10 aa     0.963121       -0.599799        -2.29844    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60746488     iterations=    11 aa     0.318539        -1.06396       -0.902721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32908275     iterations=    14 aa    -0.743431        0.410268        0.271036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11882482     iterations=    10 aa    -0.285710       -0.980444       -0.925858E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84550227     iterations=     7 aa      1.38237         1.09598         2.04646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87465474     iterations=    15 aa     0.975765         2.59252       -0.194865E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83140135     iterations=    13 aa      2.68237       -0.329004        0.727045    
guidesymopt> BEST orientation guidesym value     -20.60746488     for aa    -0.3411293152         2.140217718       -0.7597869721     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1357961     RMS=    0.6847870985E-02
guidesymcheck> mean and sd:         0.4878396230        0.3852846928 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4672166361        0.3531110531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8103056128        3.3015066205       -3.9563414228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22238 E=    -120.691633824412     steps=   97 RMS= 0.60678E-02 Markov E=    -121.135796094153     t=     1361.7
guidesymopt> initial guidesym value for identity orientation=    -20.20338840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94974658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83924350     iterations=    15 aa     0.613553        0.595592        0.140478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34251554     iterations=     7 aa     -2.29668       -0.119393         1.97315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92560613     iterations=     9 aa      1.15481        -2.02016       -0.287782    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83924350     iterations=    11 aa     0.215579        0.885717         1.19007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33158517     iterations=    21 aa     -2.95054        0.344336        0.148078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83924350     iterations=    20 aa     0.177235        0.903159         1.27348    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94974658     iterations=    15 aa      2.93395         1.06464        -1.70437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93421096     iterations=    15 aa     -1.06750        0.515329        -2.09356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83924350     iterations=    13 aa    -0.191697E-01    0.972472         1.66690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93421096     iterations=    16 aa      2.25180        -1.08947        -1.18454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11388627     iterations=     9 aa      1.88258        0.462497        -1.58426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36419473     iterations=    17 aa     -1.23478        -1.63818         1.84884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83924350     iterations=     7 aa     0.922904        0.197107E-02    -1.29613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37383203     iterations=    14 aa      2.74249        -1.40664       -0.833339    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94974658     iterations=     9 aa     -2.01802        0.658315        0.600031    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58538614     iterations=    21 aa     0.426597         2.19043        -2.36686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67663064     iterations=    11 aa     0.155477         1.11083         1.19418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92560613     iterations=    11 aa      2.21565       -0.781578        0.431512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36419473     iterations=     6 aa      1.41250       -0.523906        0.176756E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36419473     iterations=     9 aa      1.47916       -0.312275        0.253859    
guidesymopt> BEST orientation guidesym value     -20.94974658     for aa     0.6718219052E-01    -1.159390106        -1.260128921     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6916338     RMS=    0.6067808829E-02
guidesymcheck> mean and sd:         0.4318302280        0.2889316693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477801252        0.3154341498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4808883673        1.7875361939       -3.5874770795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22239 E=    -120.807050123436     steps=   86 RMS= 0.71432E-02 Markov E=    -120.691633824412     t=     1361.8
guidesymopt> initial guidesym value for identity orientation=    -20.05808468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90456768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21961240     iterations=    11 aa      2.08586         2.02836       -0.151035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71654263     iterations=    13 aa    -0.533833        -1.26726        -2.10212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24470307     iterations=    10 aa      1.89658       -0.725736        0.823852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69268584     iterations=    12 aa     0.973924       -0.481252        -2.12732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69268584     iterations=     9 aa     0.974406       -0.202356        -1.66870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28352022     iterations=     9 aa      1.67124        -1.18090        0.601108E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62475878     iterations=    25 aa    -0.593412       -0.785416        0.385594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11472874     iterations=    15 aa    -0.695645         2.41150       -0.145884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71654263     iterations=     9 aa     -1.00205        -2.98597         1.73224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24822057     iterations=    12 aa     0.967260E-01   -0.676456        -2.08136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66601055     iterations=    23 aa      1.50847         1.46405       -0.199831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66601055     iterations=    18 aa    -0.668548       -0.804842       -0.106133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71654263     iterations=    11 aa     0.244599        -1.12853        -1.04999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27829634     iterations=    12 aa    -0.828584         1.51692        -1.89881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19605668     iterations=    11 aa     0.373280E-01   -0.184703        -1.57768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20143272     iterations=    15 aa      2.54284        0.836446       -0.640619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66601055     iterations=    12 aa      1.99650        0.833532       -0.641817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71654263     iterations=    13 aa      1.14892         1.13893         2.65320    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25629442     iterations=    11 aa     -1.02140        -1.51015         1.76921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25629442     iterations=     8 aa     0.899876        -1.56875        -1.30581    
guidesymopt> BEST orientation guidesym value     -20.90456768     for aa    -0.6346011340        0.5318875792       -0.1055484057     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8070501     RMS=    0.7143203008E-02
guidesymcheck> mean and sd:         0.4252810271        0.3105141525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4793136497        1.4793136497       -3.7278755833
guidesymcheck> mean and sd:         0.4310909386        0.3112955952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4872288891        1.7856070186       -3.5550406400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22240 E=    -120.032301347235     steps=   98 RMS= 0.79952E-02 Markov E=    -120.807050123436     t=     1361.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22241 E=    -121.166385841736     steps=  162 RMS= 0.73625E-02 Markov E=    -120.807050123436     t=     1362.0
guidesymopt> initial guidesym value for identity orientation=    -19.84651123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35296062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05724643     iterations=    13 aa     -2.30538       -0.185308         2.09608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62959982     iterations=    10 aa     -1.82522        -1.25195       -0.844666E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95873280     iterations=     9 aa     -1.08014        -1.73367         1.26258    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86870542     iterations=     8 aa    -0.451744        -1.65705       -0.975058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04446664     iterations=    16 aa     0.248315       -0.177734        -2.12307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92413019     iterations=     8 aa    -0.867695         1.86971        0.797420E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92796479     iterations=     7 aa    -0.843810       -0.683366        -2.53815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05724643     iterations=    13 aa     0.433565         1.64049       -0.532683    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62959982     iterations=    11 aa     -2.27532       -0.231603       -0.624578    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62959982     iterations=    22 aa     -1.35313        -1.76611        0.264786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35296062     iterations=     7 aa     0.805948         1.94346        0.211302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35296062     iterations=    17 aa    -0.815505         2.15348         1.06301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04446664     iterations=    13 aa     0.237384        0.824408E-01   -0.224156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05724643     iterations=     9 aa     0.207691        -1.45840        0.749980E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95873280     iterations=    11 aa      1.22145       -0.618661       -0.927643    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62959982     iterations=    12 aa     -2.28258        0.986447        -1.10276    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.62959982     iterations=    18 aa      1.03432       -0.412861        -1.93448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45372136     iterations=    15 aa      2.22234        0.385693       -0.565400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04446664     iterations=     9 aa     0.154779        0.210154        0.972824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57627720     iterations=     9 aa     -2.20563        -1.16983         1.35186    
guidesymopt> BEST orientation guidesym value     -20.62959982     for aa     -1.353127921        -1.766114652        0.2647860530     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1663858     RMS=    0.7362494309E-02
guidesymcheck> mean and sd:         0.4290591644        0.2955851456 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4510861941        0.3379628236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5914478617        2.0845462468       -2.7025527919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22242 E=    -120.025891020154     steps=  120 RMS= 0.75885E-02 Markov E=    -121.166385841736     t=     1362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22243 E=    -120.135394842746     steps=   88 RMS= 0.77099E-02 Markov E=    -121.166385841736     t=     1362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22244 E=    -120.993503993685     steps=   87 RMS= 0.78761E-02 Markov E=    -121.166385841736     t=     1362.2
guidesymopt> initial guidesym value for identity orientation=    -20.31530479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07595669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75125730     iterations=    13 aa      2.39930       -0.631644        -1.35477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52141938     iterations=    16 aa      1.61915       -0.940882       -0.962985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09965638     iterations=    18 aa      1.80185        -1.40016        0.113919    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35891266     iterations=     8 aa     0.100242        0.233441E-01   -0.292488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36381247     iterations=     6 aa     -1.80319       -0.413009        -2.21543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36381247     iterations=    12 aa     0.981405         1.57077       -0.883650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44326594     iterations=     8 aa      2.19153       -0.661145         1.84503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43192433     iterations=    12 aa     -1.22263        0.902197         1.49386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89980135     iterations=    14 aa     -1.71164        -2.32253         1.56382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07595669     iterations=    11 aa    -0.231475         1.07382         1.95334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89980135     iterations=    12 aa     0.177574E-01    -1.10132        -1.40443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89980135     iterations=     7 aa     0.635383       -0.777517       -0.190955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36381247     iterations=     7 aa     -1.25060       -0.968952        -1.58574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75125730     iterations=    12 aa    -0.494170       -0.920912        0.153664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34431109     iterations=     9 aa     -1.12616        -1.83743        -1.56248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44326594     iterations=    17 aa     0.281062        -1.76929        0.419359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75125730     iterations=     9 aa      1.64055         1.34178       -0.369645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40226932     iterations=     8 aa    -0.171351       -0.261757E-01    -1.89247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77250145     iterations=    23 aa    -0.910250         1.00686        -2.62477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32062041     iterations=    14 aa    -0.116603       -0.432809        -1.18521    
guidesymopt> BEST orientation guidesym value     -21.09965638     for aa      1.801851955        -1.400164281        0.1139193651     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9935040     RMS=    0.7876095510E-02
guidesymcheck> mean and sd:         0.4061727873        0.3068740104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4025943729        1.4025943729       -3.7032049628
guidesymcheck> mean and sd:         0.4158209811        0.3119068355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4353160946        2.6742196307       -3.5325661285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22245 E=    -121.192680374765     steps=   83 RMS= 0.53232E-02 Markov E=    -120.993503993685     t=     1362.3
guidesymopt> initial guidesym value for identity orientation=    -20.37839459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07577277    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07577277     iterations=    12 aa     0.912492E-01    -2.42096        0.862645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07259899     iterations=    10 aa     0.755571         2.67773        0.891812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99594363     iterations=    18 aa     0.492362       -0.725828       -0.223351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71479615     iterations=    11 aa     -1.77443        -1.61584        -1.78994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72952148     iterations=    10 aa    -0.523627         2.34497         1.20200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50138041     iterations=     8 aa     -1.37505        -1.24663        -1.02336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21036017     iterations=    11 aa     0.166674        0.299337         2.87471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99594363     iterations=    11 aa     0.995888        0.916565         2.89218    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07577277     iterations=    23 aa     -2.28199         1.32563        -1.19583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37108924     iterations=    10 aa    -0.278363        0.251979E-01     1.16223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25817714     iterations=     9 aa     0.404401       -0.373585        -1.61130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99594363     iterations=    17 aa    -0.602541         2.23176       -0.472068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99594363     iterations=    12 aa     0.904821       -0.216963         1.15573    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07577277     iterations=     9 aa    -0.983018        -2.06712        0.392677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99594363     iterations=    13 aa    -0.466143       -0.985543        -2.13413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39136617     iterations=    15 aa    -0.640353         2.52974       -0.988858    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07577277     iterations=    12 aa    -0.121467        -2.38667        0.781894    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87731454     iterations=    20 aa      1.52139         1.48691       -0.185117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39136617     iterations=     6 aa     0.534636E-01    -1.06523        -2.42841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46829392     iterations=    17 aa     0.494335        -1.57427         2.38194    
guidesymopt> BEST orientation guidesym value     -21.07577277     for aa     0.9124918724E-01    -2.420962693        0.8626445762     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1926804     RMS=    0.5323218160E-02
guidesymcheck> mean and sd:         0.4539043324        0.2941875875 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4573975348        0.3095498774 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22246 E=    -121.186504333822     steps=   57 RMS= 0.76717E-02 Markov E=    -121.192680374765     t=     1362.3
guidesymopt> initial guidesym value for identity orientation=    -20.40542626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11962588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97106603     iterations=    23 aa     0.939443       -0.163530         1.26458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41399304     iterations=    12 aa     -1.07081       -0.582703        0.331153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47810379     iterations=     8 aa     -2.94278        0.420102       -0.645853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69472814     iterations=     9 aa    -0.910271        0.570167        0.340185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65565537     iterations=    10 aa    -0.315225        -1.98208        -1.05238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93023514     iterations=    14 aa      2.41273         1.05520         1.10733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97106603     iterations=    11 aa     -1.43062         1.74460       -0.336721E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97106603     iterations=    10 aa     -2.34814        0.325549        0.736822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97106603     iterations=     9 aa      2.71059         1.38515        -1.40015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30678402     iterations=    10 aa      1.36228         1.41333        -1.22603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44130096     iterations=    14 aa     -1.73179       -0.901677        -1.35551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69472814     iterations=    10 aa      2.06763       -0.518956        0.606839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47810379     iterations=     8 aa      3.10655       -0.542019        0.689798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41399304     iterations=     8 aa     0.232769        -1.63272         2.34529    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11962588     iterations=    10 aa     0.819722        0.357895       -0.672165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53649558     iterations=    13 aa     0.589894        0.874583         2.23984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53649558     iterations=     5 aa     -2.15654        0.848049       -0.148635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44215363     iterations=     8 aa    -0.265498E-01    0.260685        -2.42115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91600478     iterations=    17 aa     0.778420        -2.36838         1.40669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38481702     iterations=     7 aa    -0.602244       -0.261786       -0.889267    
guidesymopt> BEST orientation guidesym value     -21.11962588     for aa     0.8197220317        0.3578950701       -0.6721651156     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1865043     RMS=    0.7671702557E-02
guidesymcheck> mean and sd:         0.4401626251        0.3108628639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4366513054        0.2858349106 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22247 E=    -120.845818007593     steps=  110 RMS= 0.67039E-02 Markov E=    -121.186504333822     t=     1362.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22248 E=    -121.172942892024     steps=   77 RMS= 0.72708E-02 Markov E=    -121.186504333822     t=     1362.5
guidesymopt> initial guidesym value for identity orientation=    -20.03261562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92681648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70299801     iterations=    18 aa      2.43963        0.497811        0.990577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19722348     iterations=    13 aa    -0.464226        -1.35504         1.63018    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92681648     iterations=    17 aa    -0.428870        0.999749         2.22600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07565583     iterations=     8 aa    -0.712863        -2.86221       -0.463180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22100023     iterations=    12 aa     -2.14513       -0.738586        -1.82386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22100023     iterations=     8 aa     -1.41793        0.684879         1.59105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27467061     iterations=    25 aa      2.53771         2.17625        0.114796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26689203     iterations=     8 aa    -0.521230        -1.52377         1.73036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91639514     iterations=     8 aa     -1.74020        -2.03526       -0.683711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55324915     iterations=    18 aa     -1.97888        0.757166        0.481571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26689203     iterations=     8 aa      1.17223         1.49639         1.02437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01736138     iterations=     8 aa      1.55762        -1.48354        -2.14771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27467061     iterations=    20 aa     0.389298E-01    0.215856        0.715476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40207430     iterations=    11 aa     0.775782        0.401724         1.39152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17816876     iterations=    16 aa    -0.990317        -1.00791         1.47237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27467061     iterations=    16 aa     0.209174        0.927520E-01    -1.22672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64316151     iterations=    10 aa      2.37165       -0.527427       -0.992252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09624066     iterations=     9 aa    -0.125269       -0.107419         1.54007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26689203     iterations=    15 aa      1.77713        0.110831       -0.170847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70299801     iterations=    16 aa     0.637076        -2.22403       -0.512252    
guidesymopt> BEST orientation guidesym value     -20.92681648     for aa    -0.4288700001        0.9997486789         2.226000144     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1729429     RMS=    0.7270836122E-02
guidesymcheck> mean and sd:         0.4406842743        0.3316229489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5712794378        1.5712794378       -3.4769067695
guidesymcheck> mean and sd:         0.4162937221        0.2943790045 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22249 E=    -120.006762191960     steps=   90 RMS= 0.69418E-02 Markov E=    -121.172942892024     t=     1362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22250 E=    -121.075131119217     steps=   77 RMS= 0.69280E-02 Markov E=    -121.172942892024     t=     1362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22251 E=    -119.919246537180     steps=  102 RMS= 0.70681E-02 Markov E=    -121.172942892024     t=     1362.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22252 E=    -120.259634360880     steps=   87 RMS= 0.54138E-02 Markov E=    -121.172942892024     t=     1362.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22253 E=    -121.463239019837     steps=   93 RMS= 0.74002E-02 Markov E=    -121.172942892024     t=     1362.8
guidesymopt> initial guidesym value for identity orientation=    -19.97998888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40827290    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71021393     iterations=    14 aa     0.122099        -1.13710         1.33531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23460996     iterations=    12 aa      1.37614        -1.54460        -1.38740    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78252543     iterations=    13 aa     0.966078       -0.494765        -2.30994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71021393     iterations=    16 aa     -1.28885        0.551894        -2.35806    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78252543     iterations=    13 aa     0.774250        -2.45676         1.02384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03073322     iterations=     9 aa    -0.439206       -0.207533         1.79739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04452782     iterations=     7 aa      2.16816         1.51055        0.183378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39755448     iterations=    11 aa    -0.893696         3.18903       -0.186578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10289430     iterations=    13 aa     -1.52844         1.63409        -1.31629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71021393     iterations=    12 aa     0.993000E-01    -1.13411         1.30054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26785091     iterations=    15 aa     0.903900         1.23036         2.07481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91560203     iterations=    13 aa     0.196631        0.608983       -0.927710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40827290     iterations=     9 aa    -0.865860         2.11851       -0.472212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23715802     iterations=    10 aa     0.878690        -1.60733       -0.115787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51003913     iterations=    12 aa     -1.93650       -0.948218        -1.69397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71021393     iterations=    11 aa     -1.28330        0.433691        -2.22919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90586593     iterations=     9 aa      1.59294        0.154728       -0.991250    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78252543     iterations=    16 aa     -2.20263       -0.798728       -0.431372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01151436     iterations=    11 aa    -0.829246        0.323248E-01    -2.32845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71021393     iterations=    14 aa      1.07691         1.79612        0.115046    
guidesymopt> BEST orientation guidesym value     -20.78252543     for aa     0.9660780477       -0.4947652122        -2.309941712     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4632390     RMS=    0.7400231565E-02
guidesymcheck> mean and sd:         0.4294087851        0.3468965655 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7244181163        1.7244181163       -3.0784594192
guidesymcheck> mean and sd:         0.4068060963        0.3025676105 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22254 E=    -119.222928183949     steps=   76 RMS= 0.58736E-02 Markov E=    -121.463239019837     t=     1362.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22255 E=    -119.989827300963     steps=  115 RMS= 0.62381E-02 Markov E=    -121.463239019837     t=     1362.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22256 E=    -120.893296601962     steps=   80 RMS= 0.75229E-02 Markov E=    -121.463239019837     t=     1363.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22257 E=    -121.460516806291     steps=   58 RMS= 0.76994E-02 Markov E=    -121.463239019837     t=     1363.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22258 E=    -120.611099435796     steps=   93 RMS= 0.54228E-02 Markov E=    -121.460516806291     t=     1363.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22259 E=    -121.346131477052     steps=   79 RMS= 0.61174E-02 Markov E=    -121.460516806291     t=     1363.1
guidesymopt> initial guidesym value for identity orientation=    -19.94538519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91696437    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03397711     iterations=     8 aa     0.299245       -0.943109E-01    -2.94854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13197539     iterations=     7 aa     -1.69161         1.36629        0.431322    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91696437     iterations=    11 aa     -2.45778        0.352599       -0.882648    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43580196     iterations=    10 aa     -1.93194        0.917884        0.390277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83536505     iterations=     6 aa     0.362570         1.00735        -2.26625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60732841     iterations=    10 aa     0.347541        -1.14891         1.68433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78788993     iterations=    25 aa     0.958646E-01    0.545224       -0.622006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83536505     iterations=    20 aa    -0.923022       -0.553280         2.28780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60732841     iterations=    10 aa     0.937170E-01    -1.13079         1.31320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60732841     iterations=    12 aa    -0.368913         2.22156        0.939237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02848292     iterations=     9 aa     0.846861E-02   -0.213872         2.19235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60732841     iterations=    12 aa     0.974411        -1.04873         2.44926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60732841     iterations=    10 aa    -0.443418         2.22122        0.973350    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91696437     iterations=    10 aa    -0.597296        0.976927         2.48660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39903458     iterations=    14 aa     0.246103         1.36792       -0.545329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05470201     iterations=     7 aa     -1.44095         2.24998        0.936316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60732841     iterations=    11 aa     -1.27475        0.690700        -2.49136    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91696437     iterations=    12 aa     -2.37297         1.14292        -1.11086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83536505     iterations=    36 aa    -0.785760        -1.05735         2.96260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03461725     iterations=    19 aa      3.19727        0.290225        0.107262    
guidesymopt> BEST orientation guidesym value     -20.91696437     for aa     -2.372969033         1.142918007        -1.110855257     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3461315     RMS=    0.6117418008E-02
guidesymcheck> mean and sd:         0.4147863030        0.3103018553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5801132343        1.5801132343       -3.3631223651
guidesymcheck> mean and sd:         0.4233896753        0.3123309034 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22260 E=    -121.553371646311     steps=  214 RMS= 0.56738E-02 Markov E=    -121.346131477052     t=     1363.3
guidesymopt> initial guidesym value for identity orientation=    -20.23395460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55117400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58170106     iterations=    23 aa     0.418398        -1.01228       -0.735713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42093133     iterations=    13 aa    -0.644504         1.60494        -2.24845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54135868     iterations=     9 aa     -1.12619        0.958066         1.18115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38898435     iterations=     9 aa     0.333737         1.34587       -0.158585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26783302     iterations=    15 aa     0.597163       -0.121341        -2.83238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04042796     iterations=     5 aa      1.60319       -0.601873E-01   -0.558917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19261986     iterations=     9 aa     -1.94558        -2.26673        0.536901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54392028     iterations=    13 aa     0.178725        0.115595E-01    -1.55190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25570979     iterations=     7 aa      1.58323        0.499506        0.607349    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58170106     iterations=    13 aa      1.54248         2.08512        -1.51919    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58170106     iterations=    20 aa     -1.83639        -2.02716         1.61561    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68605469     iterations=     9 aa    -0.295188E-01    0.927605        -1.54535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40507758     iterations=    12 aa     0.179975        -1.88806        0.410915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25645614     iterations=    10 aa     0.683948         2.10655         1.87069    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68605469     iterations=    14 aa     -1.98963        -2.11640        -1.28073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24674265     iterations=    15 aa    -0.935300         2.45435        0.647077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40507758     iterations=     8 aa     -2.49073        0.587172        -1.87628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24674265     iterations=    14 aa    -0.569260       -0.370546        -1.03026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39043571     iterations=     7 aa      1.58017        -2.21067       -0.289825    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78965226     iterations=     9 aa      2.10101        0.743999       -0.421899    
guidesymopt> BEST orientation guidesym value     -20.78965226     for aa      2.101007041        0.7439986344       -0.4218991896     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5533716     RMS=    0.5673849377E-02
guidesymcheck> mean and sd:         0.4371581396        0.3262974100 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4165295822        1.4165295822       -3.8455029935
guidesymcheck> mean and sd:         0.4143987648        0.2971534341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5282971425        1.8068324375       -3.6241077929
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22261 E=    -121.557703903274     steps=   83 RMS= 0.71389E-02 Markov E=    -121.553371646311     t=     1363.4
guidesymopt> initial guidesym value for identity orientation=    -20.18850295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53098245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20505304     iterations=    12 aa     0.717514        0.524107E-01     2.31866    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56845433     iterations=    15 aa     0.885071        0.667558       -0.135647    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60525945     iterations=     8 aa     0.953369       -0.101417        -1.68117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35454703     iterations=     8 aa     0.642250         1.05231         1.21261    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60338094     iterations=    22 aa      1.40214        0.894242        -1.88175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54251215     iterations=     9 aa      1.21741        0.416012         1.94214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23014327     iterations=    13 aa     -2.44936        0.383629         1.07342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23014327     iterations=    10 aa      1.79424         1.77880        -1.14417    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44310443     iterations=    12 aa     -1.04987         1.11389         1.50935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35557515     iterations=    15 aa     0.631925        -2.73431       -0.505017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54251215     iterations=    15 aa     0.405286        -1.01664       -0.768176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40949627     iterations=    11 aa    -0.736123         2.44216       -0.865911    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84120864     iterations=     9 aa    -0.989178       -0.113242        -1.14060    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84120864     iterations=    15 aa    -0.945026       -0.233240       -0.906016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40949627     iterations=    10 aa     0.242223E-01     2.69949        -1.06804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60525945     iterations=    13 aa      2.48623        -1.69380         1.32303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05677818     iterations=     7 aa    -0.223547        0.657098        -2.78592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21034638     iterations=    12 aa     -1.08810       -0.963476        -1.36846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21993945     iterations=     8 aa    -0.289046        -2.14355        -1.22588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35454703     iterations=     9 aa    -0.863567        -1.97666         1.02229    
guidesymopt> BEST orientation guidesym value     -20.84120864     for aa    -0.9891784002       -0.1132423836        -1.140601801     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5577039     RMS=    0.7138896921E-02
guidesymcheck> mean and sd:         0.4257545325        0.3140237628 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7194434728        1.7194434728       -3.6475649575
guidesymcheck> mean and sd:         0.4420621961        0.3246167760 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22262 E=    -118.513754479978     steps=  110 RMS= 0.78588E-02 Markov E=    -121.557703903274     t=     1363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22263 E=    -120.239100933174     steps=   72 RMS= 0.66803E-02 Markov E=    -121.557703903274     t=     1363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22264 E=    -120.398030932424     steps=   82 RMS= 0.74385E-02 Markov E=    -121.557703903274     t=     1363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22265 E=    -121.400472948352     steps=   69 RMS= 0.59661E-02 Markov E=    -121.557703903274     t=     1363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22266 E=    -120.201430374618     steps=   95 RMS= 0.68236E-02 Markov E=    -121.557703903274     t=     1363.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22267 E=    -121.720490291210     steps=   69 RMS= 0.75752E-02 Markov E=    -121.557703903274     t=     1363.7
guidesymopt> initial guidesym value for identity orientation=    -20.07721384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37703607    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71494700     iterations=    12 aa      2.45086        0.657922        0.937900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37703607     iterations=    20 aa     0.137595        0.133983       -0.664066    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06063770     iterations=    12 aa     -1.75345         2.15190         1.37461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12683164     iterations=    13 aa     0.474786         2.42898        -1.84531    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06063770     iterations=    10 aa    -0.984195       -0.711966E-01    -1.22195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55127237     iterations=     9 aa      1.24621         2.16922        -1.44792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28058851     iterations=    10 aa     0.766841         1.04428         1.26946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59520134     iterations=    12 aa     -1.45623        -1.75536        0.121286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55127237     iterations=     9 aa     -1.41127         1.50882       -0.622797E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28603675     iterations=    22 aa     -2.12041        0.930902        -1.88923    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06063770     iterations=    12 aa      1.37141         1.75564        0.191603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29139456     iterations=    18 aa      2.55394         1.81686       -0.300100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48518868     iterations=     7 aa    -0.374895        -1.68216       -0.109498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26305396     iterations=     7 aa    -0.483693         2.55300        -1.05863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21534583     iterations=     7 aa    -0.438463         2.37656        0.513404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71494700     iterations=     9 aa      2.27153         1.46508         1.14640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59520134     iterations=    14 aa     0.397244        0.784912        0.635892    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06063770     iterations=    10 aa      1.73949         1.38233       -0.680659E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06063770     iterations=    16 aa      1.89950         1.16535       -0.201099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60013038     iterations=     7 aa     0.798830        -1.57912        0.440440    
guidesymopt> BEST orientation guidesym value     -21.06063770     for aa      1.739485278         1.382331044       -0.6806587623E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7204903     RMS=    0.7575247577E-02
guidesymcheck> mean and sd:         0.4254503006        0.3407662716 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4250664315        0.3626589885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8873333451        2.3660129917       -3.7044193011
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22268 E=    -121.855929656252     steps=   89 RMS= 0.62087E-02 Markov E=    -121.720490291210     t=     1363.8
guidesymopt> initial guidesym value for identity orientation=    -20.02990970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62361199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64587507     iterations=    22 aa    -0.614858        -1.99387        0.645852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50897553     iterations=     9 aa    -0.308011         1.45219         2.40238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62361199     iterations=    10 aa      2.02613         2.05294         1.24660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35972052     iterations=     8 aa     -2.17337        -1.02681        0.667413    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64587507     iterations=    30 aa     -2.14442       -0.763741E-01   -0.882814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62361199     iterations=    25 aa     0.314057        -2.40034       -0.642317    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93443725     iterations=    10 aa     -2.39040         1.77611         1.41951    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93443725     iterations=    12 aa      2.32505        -1.08792        -1.15400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56453236     iterations=    20 aa     0.788964       -0.733273        0.105242E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64587507     iterations=    15 aa     -1.60813        -1.23284       -0.126121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62361199     iterations=    12 aa    -0.717340        0.407369        0.496591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50897553     iterations=     7 aa     -2.04855       -0.269365       -0.327798    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93443725     iterations=    14 aa    -0.161462       -0.952184         1.20982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64774852     iterations=    33 aa     0.630146        0.640028        0.155051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37180171     iterations=    11 aa     -1.86856        -2.28131        0.792333E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50897553     iterations=    12 aa      1.12965       -0.166103       -0.968393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46830295     iterations=    12 aa     0.248567        -1.22495       -0.695194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62361199     iterations=    14 aa     0.829606        -2.21602       -0.429019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12522252     iterations=     5 aa    -0.401589         1.22396       -0.381429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62361199     iterations=    15 aa      1.98751        -1.22881        0.226220    
guidesymopt> BEST orientation guidesym value     -20.93443725     for aa    -0.1614616072       -0.9521837474         1.209816378     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8559297     RMS=    0.6208704144E-02
guidesymcheck> mean and sd:         0.4618578034        0.3706088877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7471229883        1.7471229883       -3.7391009331
guidesymcheck> mean and sd:         0.4653656067        0.3558151359 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22269 E=    -121.710691190452     steps=   68 RMS= 0.63877E-02 Markov E=    -121.855929656252     t=     1363.8
guidesymopt> initial guidesym value for identity orientation=    -20.01968614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88229855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15526463     iterations=    12 aa      2.48661         1.38065       -0.784657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88229855     iterations=    21 aa    -0.252867       -0.915690         1.02325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20122411     iterations=    10 aa    -0.380787        -1.52901       -0.479080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35389365     iterations=    11 aa     -2.83506       -0.922658       -0.126289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65027591     iterations=    15 aa      1.25230        -1.98470       -0.275058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35389365     iterations=    21 aa     0.166279        0.765101E-01   -0.749263    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88229855     iterations=    11 aa    -0.667168       -0.611871       -0.146098E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33148524     iterations=    28 aa      2.17369       -0.489109        0.801583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65027591     iterations=    22 aa     -1.42118        -2.36279        -1.16280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66378394     iterations=    10 aa    -0.735241        -1.24431        -2.34653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50439237     iterations=     7 aa     -1.54335         1.18441        0.389366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63545805     iterations=    14 aa     0.457951        0.752685        0.617408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15526463     iterations=    12 aa     -2.77767        0.573063        0.777133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12219196     iterations=     7 aa    -0.763115E-01   -0.210994        -2.19081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15526463     iterations=    18 aa     -2.89173        0.194793        0.827921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38450054     iterations=     9 aa     -1.15872        0.966525         1.20966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28740069     iterations=    19 aa    -0.449079        0.196444        0.152226    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35389365     iterations=    10 aa    -0.600585        -2.92592        0.142528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63545805     iterations=    19 aa     0.376701        0.809856        0.824927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42344627     iterations=    14 aa     -2.32218        0.423298        -1.28652    
guidesymopt> BEST orientation guidesym value     -20.88229855     for aa    -0.8416474979       -0.3742344669       -0.6167220938     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7106912     RMS=    0.6387692826E-02
guidesymcheck> mean and sd:         0.4667251640        0.3727322227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6646420969        1.6646420969       -3.7354486529
guidesymcheck> mean and sd:         0.4620503924        0.3420584382 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22270 E=    -121.710632942099     steps=   50 RMS= 0.60337E-02 Markov E=    -121.710691190452     t=     1363.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22271 E=    -119.544696706226     steps=   73 RMS= 0.76066E-02 Markov E=    -121.710632942099     t=     1364.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22272 E=    -119.910034215175     steps=  125 RMS= 0.62203E-02 Markov E=    -121.710632942099     t=     1364.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22273 E=    -119.678472088963     steps=  100 RMS= 0.43450E-02 Markov E=    -121.710632942099     t=     1364.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22274 E=    -119.898861320445     steps=   82 RMS= 0.75377E-02 Markov E=    -121.710632942099     t=     1364.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22275 E=    -120.857587740969     steps=  142 RMS= 0.69389E-02 Markov E=    -121.710632942099     t=     1364.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22276 E=    -120.537917542546     steps=   90 RMS= 0.63772E-02 Markov E=    -121.710632942099     t=     1364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22277 E=    -119.634047405633     steps=   84 RMS= 0.79300E-02 Markov E=    -121.710632942099     t=     1364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22278 E=    -120.186092628706     steps=   88 RMS= 0.77841E-02 Markov E=    -121.710632942099     t=     1364.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22279 E=    -120.845624084179     steps=   66 RMS= 0.61186E-02 Markov E=    -121.710632942099     t=     1364.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22280 E=    -120.846581452955     steps=   58 RMS= 0.67747E-02 Markov E=    -121.710632942099     t=     1364.4
guidesymopt> initial guidesym value for identity orientation=    -19.99468081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46958732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84050067     iterations=    15 aa     0.565303        -1.04841         2.34520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66780077     iterations=    22 aa     0.545457       -0.886809       -0.464949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29239490     iterations=     8 aa     0.752134        -1.60301        0.407280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31534085     iterations=    14 aa    -0.918340       -0.809795        0.633937    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43369483     iterations=     8 aa    -0.824414        -1.24771        -2.12258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33721415     iterations=     9 aa     -1.64122       -0.967954        -1.33387    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84050067     iterations=    23 aa      2.18012        0.684812       -0.509643    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84050067     iterations=    12 aa     -1.01843        0.840028E-01    -1.59161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64881878     iterations=    15 aa     0.363666        0.963083        -2.17912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50834514     iterations=    14 aa    -0.384515E-01     1.13812        -1.25077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46958732     iterations=    16 aa    -0.329661E-01     1.11207        -1.93144    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84050067     iterations=     8 aa    -0.846426       -0.375484       -0.673040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20146924     iterations=    15 aa     -1.69201       -0.973670        0.512653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92499749     iterations=    14 aa      1.98469       -0.430964        -1.98548    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84050067     iterations=     9 aa      1.99148         1.05494       -0.316716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62976115     iterations=     5 aa    -0.662182         1.20383         2.38052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01172164     iterations=    11 aa     0.891932        -1.23990       -0.829882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31534085     iterations=     9 aa     -1.02593       -0.636490        0.341582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66780077     iterations=     7 aa      1.02636       -0.297118        0.874307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11768978     iterations=     6 aa     -1.58892         2.46546       -0.828644E-01
guidesymopt> BEST orientation guidesym value     -20.84050067     for aa     0.5653034796        -1.048410451         2.345203714     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8465815     RMS=    0.6774658020E-02
guidesymcheck> mean and sd:         0.4664718015        0.3570075603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6833694546        1.6833694546       -3.5592618367
guidesymcheck> mean and sd:         0.4759425849        0.3601540874 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22281 E=    -121.710736273429     steps=   73 RMS= 0.72162E-02 Markov E=    -120.846581452955     t=     1364.5
guidesymopt> initial guidesym value for identity orientation=    -20.03048820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61960822    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31497093     iterations=     9 aa     0.633215       -0.674196        -1.18693    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88504108     iterations=     9 aa      1.85229         1.26387       -0.163061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21113659     iterations=    12 aa     -2.68893        0.548037        0.784428    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88504108     iterations=    13 aa     0.490256        -1.06348         2.29105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21113659     iterations=    11 aa    -0.245957         2.51126       -0.150764    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88504108     iterations=    11 aa      1.89552         1.20270       -0.199115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31961847     iterations=    19 aa     0.825440E-01    0.125800        0.386509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21113659     iterations=    11 aa     0.773062       -0.109300         2.20262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56885606     iterations=     8 aa     -2.25458        0.696120        -1.04403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38335061     iterations=    21 aa     0.737356       -0.310979        0.242975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56885606     iterations=     9 aa     0.567329        0.837587        0.591341    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88504108     iterations=    12 aa     -1.00146        0.557238E-01    -1.48821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61960822     iterations=    19 aa      1.16321        0.911652         2.48887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32741860     iterations=     6 aa    -0.852514        0.731791        0.147742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47244053     iterations=     9 aa     -1.11632        -1.69418        0.184296E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31497093     iterations=     8 aa    -0.174256        -2.94216         1.35415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31838197     iterations=     8 aa     -2.11385       -0.339525        -1.73474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14194429     iterations=    19 aa      1.63370       -0.369191         2.04856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56206366     iterations=    11 aa     -2.19234        -1.99787        -1.28664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46469910     iterations=     7 aa      1.31308       -0.228808         1.35185    
guidesymopt> BEST orientation guidesym value     -20.88504108     for aa      1.895517810         1.202697225       -0.1991149478     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7107363     RMS=    0.7216193069E-02
guidesymcheck> mean and sd:         0.4509301931        0.3360299195 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4539685967        0.3497600809 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5783417387        2.1896362124       -3.7297429086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22282 E=    -121.017028754872     steps=  110 RMS= 0.70834E-02 Markov E=    -121.710736273429     t=     1364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22283 E=    -121.709796069884     steps=   73 RMS= 0.55542E-02 Markov E=    -121.710736273429     t=     1364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22284 E=    -121.322562201373     steps=   67 RMS= 0.69064E-02 Markov E=    -121.709796069884     t=     1364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22285 E=    -121.450093104772     steps=   71 RMS= 0.78826E-02 Markov E=    -121.709796069884     t=     1364.7
guidesymopt> initial guidesym value for identity orientation=    -20.02385702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92369046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26310048     iterations=     8 aa     0.206203        0.148270       -0.620708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18624055     iterations=     7 aa    -0.194277        -1.36222       -0.274715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41072590     iterations=     7 aa     0.876909       -0.415318        -1.93669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51030884     iterations=    13 aa    -0.665352         2.05923       -0.581516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23968839     iterations=     9 aa      2.12348       -0.664057        0.145372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29560588     iterations=    10 aa     0.482777         1.32059        -2.01003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28456321     iterations=    11 aa     0.782077       -0.366367       -0.378799    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92369046     iterations=     5 aa    -0.699613       -0.590000       -0.107022    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18624055     iterations=     9 aa      2.15465        0.566155        -1.77136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18857147     iterations=     9 aa     0.152485       -0.621674       -0.301054E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30603415     iterations=    10 aa     -1.58145        0.197315       -0.312007E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16874193     iterations=     9 aa    -0.682811       -0.531259         2.03489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23843844     iterations=    15 aa    -0.754013         1.04825        0.138841    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92369046     iterations=    23 aa    -0.253929       -0.924440         1.00906    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92369046     iterations=     8 aa     -1.02654        0.688746        -2.45033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18857147     iterations=     7 aa     -2.81271        0.132994        0.890645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30603415     iterations=    15 aa     -1.51663       -0.652875        0.788720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28456321     iterations=     8 aa     0.524722         1.02937         2.45608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38590563     iterations=    14 aa     -2.23620        0.355914       -0.709331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35645407     iterations=    10 aa     0.963109       -0.761360        0.503930    
guidesymopt> BEST orientation guidesym value     -20.92369046     for aa    -0.2539288442       -0.9244400161         1.009060551     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4500931     RMS=    0.7882591496E-02
guidesymcheck> mean and sd:         0.4447291819        0.3455874183 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6763709048        1.6763709048       -3.6430582738
guidesymcheck> mean and sd:         0.4409781589        0.3238998044 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22286 E=    -120.611435296953     steps=  105 RMS= 0.72195E-02 Markov E=    -121.450093104772     t=     1364.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22287 E=    -121.106329917551     steps=  127 RMS= 0.70854E-02 Markov E=    -121.450093104772     t=     1364.9
guidesymopt> initial guidesym value for identity orientation=    -20.26846919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72439392    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72439392     iterations=    10 aa     0.592026        0.559133       -0.187194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09529828     iterations=     7 aa     -1.07678         1.30094       -0.707420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04833371     iterations=     9 aa     0.101562       -0.597963        0.524864E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67187972     iterations=    12 aa      2.24238         1.56599         1.35308    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72439392     iterations=    13 aa     -2.29475       -0.693058       -0.550487    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77909937     iterations=    13 aa     0.405522        -1.08779         1.85247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72439392     iterations=    16 aa     0.865638        0.145691        -1.29668    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22511141     iterations=     9 aa     -1.99171         1.21888        0.591073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77429105     iterations=    12 aa      2.21871        0.462218       -0.686993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25661160     iterations=     7 aa      2.54464        0.399624         1.90767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25661160     iterations=     8 aa     -1.34139        0.651453         1.70950    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99873276     iterations=    13 aa     -2.49946       -0.536883        0.326107E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67187972     iterations=    11 aa      1.06043        0.912642        -2.81353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72439392     iterations=    14 aa     -2.33631         1.52703        -1.19050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05386456     iterations=     9 aa     -1.81888       -0.379787       -0.210777    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12343074     iterations=    12 aa    -0.837556       -0.999598       -0.396957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32150249     iterations=    12 aa     0.134534        0.714640E-01    -1.32506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21448082     iterations=    12 aa     -2.42404        0.378050        -2.12828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00768011     iterations=     9 aa     0.635217        0.284627        -2.25895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35646638     iterations=    10 aa     0.483355E-01    -1.10227        -1.38317    
guidesymopt> BEST orientation guidesym value     -20.77909937     for aa     0.4055223754        -1.087790584         1.852471459     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1063299     RMS=    0.7085400748E-02
guidesymcheck> mean and sd:         0.4478289899        0.3264188869 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4556544506        0.3647854269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6219168064        2.9861028243       -2.6893958198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22288 E=    -121.112796571735     steps=   74 RMS= 0.78260E-02 Markov E=    -121.106329917551     t=     1365.0
guidesymopt> initial guidesym value for identity orientation=    -20.26597323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71230573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02494782     iterations=     7 aa     -1.16109       -0.284037        -1.93609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99538986     iterations=     9 aa    -0.701771         1.52076        0.102723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12202328     iterations=    11 aa      1.51127        -1.51219        -2.20755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18089852     iterations=    13 aa    -0.158734        0.275176       -0.826966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01449668     iterations=    12 aa     0.505233        -1.26652        -1.02981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36944496     iterations=    12 aa     0.314033       -0.703504       -0.717363    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78476397     iterations=    11 aa      1.93548        -1.72765        -1.41102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71230573     iterations=    13 aa     -1.90727        -1.33749       -0.249402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70151474     iterations=     7 aa      1.82048        -1.27931        0.273338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09260447     iterations=     8 aa      1.24806         2.08441        -2.25470    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78476397     iterations=    11 aa     -1.09490        0.775511E-01    -1.30199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26030377     iterations=    14 aa     0.728415       -0.560093        0.878907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97294729     iterations=     9 aa     0.724365         2.69764       -0.271341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26030377     iterations=     8 aa     -2.21281        0.878628        0.770323    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82074755     iterations=    14 aa      2.39476       -0.812328        -1.26679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71230573     iterations=    26 aa     0.577230E-01    0.880829         1.21500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12171338     iterations=     9 aa     0.621419         1.74563        0.151778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71230573     iterations=    30 aa     0.866954        0.176638        -1.23534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12957059     iterations=    16 aa      1.38041         1.40005        -1.24863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71230573     iterations=    26 aa    -0.113487        -2.41033        0.651937    
guidesymopt> BEST orientation guidesym value     -20.82074755     for aa      2.394763196       -0.8123276060        -1.266794203     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1127966     RMS=    0.7826017938E-02
guidesymcheck> mean and sd:         0.4491105791        0.3744941713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8232079718        1.8232079718       -2.6273891783
guidesymcheck> mean and sd:         0.4478752150        0.3453769278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5187800114        3.3419879832       -2.6273891783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22289 E=    -120.347698364056     steps=  112 RMS= 0.57720E-02 Markov E=    -121.112796571735     t=     1365.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22290 E=    -120.937210131801     steps=  147 RMS= 0.71164E-02 Markov E=    -121.112796571735     t=     1365.2
guidesymopt> initial guidesym value for identity orientation=    -20.26082824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29406707    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35402453     iterations=    24 aa    -0.483374         2.41252       -0.545837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79542441     iterations=    16 aa     -1.14910        0.355551        -1.83018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29406707     iterations=    18 aa     -1.54220         2.70522        0.377658E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78087804     iterations=    10 aa     -1.60168        -1.74090        0.865881E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14356632     iterations=    10 aa    -0.948632        0.587826         2.07776    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78087804     iterations=    14 aa     -2.26200         1.71235        -1.15319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43213115     iterations=    13 aa     -2.20906        0.320511        0.752822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00330410     iterations=     6 aa     0.221409        -2.35172        -1.90587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69607928     iterations=    22 aa    -0.103987        0.965091        -1.15066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39682887     iterations=    16 aa    -0.539297         2.18740       -0.189669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19667582     iterations=     8 aa     0.522505        -1.67097        -1.39336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69607928     iterations=    11 aa      2.35721         1.15343         1.24077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69607928     iterations=    16 aa     -1.00033        0.744360E-01     1.41881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43213115     iterations=    17 aa    -0.170175         2.23761       -0.792814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43213115     iterations=    10 aa      1.14622        0.138942         1.66501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01670073     iterations=    14 aa     0.525137         1.29168         1.86503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32965464     iterations=     8 aa    -0.564289        -1.76010       -0.634468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78087804     iterations=    12 aa     0.306477        -2.51116        0.793067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01670073     iterations=    19 aa     -1.97783        0.177461       -0.255314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91733802     iterations=    10 aa    -0.276662        0.699974        -2.06281    
guidesymopt> BEST orientation guidesym value     -20.79542441     for aa     -1.149097413        0.3555510255        -1.830183268     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9372101     RMS=    0.7116396331E-02
guidesymcheck> mean and sd:         0.4391810391        0.3135109869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.3860393133        1.3860393133       -3.6474355005
guidesymcheck> mean and sd:         0.4328731924        0.3038892029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4060716278        1.6068559669       -3.8746533489
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22291 E=    -119.046419315152     steps=  125 RMS= 0.69892E-02 Markov E=    -120.937210131801     t=     1365.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22292 E=    -119.736634866661     steps=  109 RMS= 0.64994E-02 Markov E=    -120.937210131801     t=     1365.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22293 E=    -120.035851231574     steps=  122 RMS= 0.71049E-02 Markov E=    -120.937210131801     t=     1365.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22294 E=    -119.544647237366     steps=  102 RMS= 0.54643E-02 Markov E=    -120.937210131801     t=     1365.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22295 E=    -121.194566951168     steps=  117 RMS= 0.73787E-02 Markov E=    -120.937210131801     t=     1365.5
guidesymopt> initial guidesym value for identity orientation=    -20.29725159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30609135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15484131     iterations=    11 aa     0.263883E-01    0.969295        0.651752E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75868151     iterations=    24 aa     -1.13277        -2.50013        -1.26210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94524770     iterations=     8 aa     0.705670        -1.26455        -2.01982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33559968     iterations=    13 aa     0.918107        -1.58385        0.548299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72943493     iterations=    12 aa     0.448524        -2.32784       -0.688712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99746557     iterations=    10 aa    -0.523670        -1.40536       -0.749264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33559968     iterations=     8 aa    -0.946025         1.05316        0.992270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38836053     iterations=     9 aa     -2.18522       -0.309846        -1.67744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72272792     iterations=    11 aa     0.505143        0.589790        0.570647E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72272792     iterations=    11 aa     0.681002        -2.49193        0.891896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31620045     iterations=    10 aa     0.153494       -0.857388       -0.496817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72943493     iterations=    10 aa     0.308596         1.03947        -2.12646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05715885     iterations=    14 aa    -0.626762        0.405899E-01    -1.50534    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72943493     iterations=     6 aa     0.503489         1.04593        -2.40877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72272792     iterations=    22 aa     -2.53338        0.168528       -0.812685    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76667080     iterations=    13 aa     -1.11786        0.597798        -2.20458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24860901     iterations=     9 aa     0.303395       -0.961392        -1.73429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48020930     iterations=     9 aa     0.201105E-01    -1.11344        -1.35295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99745623     iterations=     9 aa     0.938740        0.528274         1.05958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20388871     iterations=     8 aa     0.283167         2.02295        -1.90152    
guidesymopt> BEST orientation guidesym value     -20.76667080     for aa     -1.117859638        0.5977984370        -2.204584355     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1945670     RMS=    0.7378730418E-02
guidesymcheck> mean and sd:         0.4499899726        0.3407269342 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.4914164350        1.4914164350       -3.5736116488
      34        1.5173682291        1.5173682291       -3.7276727932
guidesymcheck> suggest replacing atom       34 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22296 E=     -119.8776055554 steps=   83 RMS= 0.64912E-02                               t=     1365.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22297 E=     -119.7500799042 steps=   62 RMS= 0.74487E-02                               t=     1365.6
guidesymcheck> mean and sd:         0.4528903223        0.3339754581 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22298 E=    -119.694309237097     steps=   62 RMS= 0.68781E-02 Markov E=    -121.194566951168     t=     1365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22299 E=    -119.710491154991     steps=   57 RMS= 0.52844E-02 Markov E=    -121.194566951168     t=     1365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22300 E=    -120.637221122012     steps=   84 RMS= 0.48930E-02 Markov E=    -121.194566951168     t=     1365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22301 E=    -119.438489138090     steps=  103 RMS= 0.58181E-02 Markov E=    -121.194566951168     t=     1365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22302 E=    -120.280717074474     steps=   86 RMS= 0.58145E-02 Markov E=    -121.194566951168     t=     1365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22303 E=    -119.852747632150     steps=  125 RMS= 0.70377E-02 Markov E=    -121.194566951168     t=     1365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22304 E=    -119.706911403828     steps=  109 RMS= 0.66681E-02 Markov E=    -121.194566951168     t=     1366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22305 E=    -120.822003312413     steps=   74 RMS= 0.78329E-02 Markov E=    -121.194566951168     t=     1366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22306 E=    -120.208485181570     steps=  104 RMS= 0.68448E-02 Markov E=    -121.194566951168     t=     1366.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22307 E=    -120.072025618874     steps=   98 RMS= 0.54899E-02 Markov E=    -121.194566951168     t=     1366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22308 E=    -120.100899928547     steps=  111 RMS= 0.55764E-02 Markov E=    -121.194566951168     t=     1366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22309 E=    -119.946506870771     steps=  121 RMS= 0.61417E-02 Markov E=    -121.194566951168     t=     1366.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22310 E=    -121.232522289089     steps=   86 RMS= 0.50789E-02 Markov E=    -121.194566951168     t=     1366.4
guidesymopt> initial guidesym value for identity orientation=    -20.31411234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70075366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45164321     iterations=    11 aa     -1.12631       -0.143084       -0.480386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70075366     iterations=    10 aa     0.766651        0.296676       -0.901112    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70075366     iterations=    11 aa    -0.152657        0.890377         1.68414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46987194     iterations=    10 aa     -2.04846        0.754579        0.515241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00559251     iterations=    14 aa     -2.06300       -0.327489         1.94928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45164321     iterations=    13 aa      2.05129       -0.519500       -0.798833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32368794     iterations=    18 aa     0.281763        -1.00699        -1.83313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13359446     iterations=     8 aa    -0.631514        0.112363        -1.78494    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70075366     iterations=    14 aa     -2.34955         1.51248        -1.15559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23606051     iterations=    12 aa      1.65814       -0.924053E-01    -1.27644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60028232     iterations=    13 aa      1.21219        -1.75046       -0.251462    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74489413     iterations=    31 aa      1.84884       -0.578829         3.18772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68169202     iterations=     7 aa    -0.941072E-01    0.985014        -1.73088    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70075366     iterations=    13 aa     -2.00850         2.19450        -1.23803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45164321     iterations=    16 aa      1.07113         1.82513        0.799519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70075366     iterations=    24 aa    -0.272863        0.899964         1.91435    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77063170     iterations=    15 aa     -1.53149         2.17235         1.40563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74489413     iterations=    13 aa     0.618859         2.03735        0.417503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68169202     iterations=    11 aa    -0.818826       -0.810321         2.43702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41687245     iterations=     9 aa     0.597629       -0.669313        0.601383    
guidesymopt> BEST orientation guidesym value     -20.77063170     for aa     -1.531488452         2.172347739         1.405628986     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2325223     RMS=    0.5078894973E-02
guidesymcheck> mean and sd:         0.4590941820        0.3222196187 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4527890756        0.3245426497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6031951477        2.3608411408       -3.7671255048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22311 E=    -119.371831719017     steps=  106 RMS= 0.72553E-02 Markov E=    -121.232522289089     t=     1366.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22312 E=    -121.329518347037     steps=   78 RMS= 0.77332E-02 Markov E=    -121.232522289089     t=     1366.5
guidesymopt> initial guidesym value for identity orientation=    -20.30977730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49472672    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49472672     iterations=    14 aa     0.677580E-01    -2.56376        0.921217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38324994     iterations=    23 aa     -2.05810        -2.04140         1.17909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96484339     iterations=     7 aa     0.360547         1.77561        -1.02683    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64121669     iterations=     6 aa     -2.34091       -0.602638       -0.570275    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74300300     iterations=    15 aa      1.88168        -1.97629        -1.48831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58471239     iterations=    12 aa     0.364012         1.15709        -2.03026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12617498     iterations=    12 aa    -0.343931       -0.303315        -2.10835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28091515     iterations=    14 aa    -0.515981E-01     1.37858       -0.103805    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74300300     iterations=     7 aa    -0.990077       -0.285731       -0.813094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02697579     iterations=     8 aa     0.246874       -0.787165        -2.69883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21547045     iterations=     9 aa      1.02707         1.10004        0.782773E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66192324     iterations=    11 aa     -1.51831        -2.33611        -1.25089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32060787     iterations=    23 aa    -0.500059         2.47377        -1.05908    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23341514     iterations=    13 aa      1.78785         1.31184         1.25329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31683370     iterations=    11 aa     0.937312        0.518492       -0.966064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67313975     iterations=     7 aa    -0.812217        0.304081        0.370223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36777823     iterations=     7 aa     -2.57809        0.789893E-01     1.04728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23341514     iterations=     5 aa      1.73713       -0.928401       -0.143733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21242925     iterations=    14 aa      1.18361        -2.55197        0.546836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21547045     iterations=     9 aa     -1.77100         1.07861        -1.87881    
guidesymopt> BEST orientation guidesym value     -20.74300300     for aa    -0.9900773373       -0.2857311611       -0.8130938542     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3295183     RMS=    0.7733242262E-02
guidesymcheck> mean and sd:         0.4724892379        0.3480941718 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4619777743        0.3325079226 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22313 E=    -120.758034578164     steps=   96 RMS= 0.61779E-02 Markov E=    -121.329518347037     t=     1366.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22314 E=    -119.488835689763     steps=   98 RMS= 0.68421E-02 Markov E=    -121.329518347037     t=     1366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22315 E=    -121.329883236819     steps=   77 RMS= 0.53978E-02 Markov E=    -121.329518347037     t=     1366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22316 E=    -121.498891374747     steps=  140 RMS= 0.79780E-02 Markov E=    -121.329883236819     t=     1366.8
guidesymopt> initial guidesym value for identity orientation=    -20.30732073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75438407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49575747     iterations=    16 aa     0.758647        0.812719        0.524468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39702028     iterations=    11 aa     -1.60756        -2.10218         1.35100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39702028     iterations=     8 aa     0.634927         1.31856         2.81701    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75438407     iterations=    12 aa    -0.692132        0.885003         2.54111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40824088     iterations=    14 aa     0.102953       -0.223569E-01    -2.22544    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54250793     iterations=    11 aa    -0.630948         2.05146       -0.592499    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75438407     iterations=    17 aa      2.08011        -1.94935         1.23456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40824088     iterations=     9 aa     -2.09251         2.35928       -0.131925    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81403440     iterations=    11 aa     -1.06427        -2.45698        -1.13223    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62074304     iterations=    18 aa     -1.12231       -0.757457         2.36910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75438407     iterations=    16 aa    -0.281428        0.923284         1.87945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25605604     iterations=     8 aa    -0.553103       -0.917811        -1.63111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23795418     iterations=    11 aa     0.655940        -1.87103         1.65519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40824088     iterations=    10 aa     -1.40052         2.85012       -0.121871    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49114644     iterations=    15 aa    -0.981489         1.20418         1.37833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49114644     iterations=    10 aa     -1.50169        0.869153         1.92379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19419154     iterations=     7 aa    -0.323024E-02     1.03104        0.117476    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83589340     iterations=    11 aa    -0.548980       -0.809770        0.323758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81403440     iterations=    11 aa    -0.315003        0.805947       -0.931830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34483413     iterations=    16 aa     0.754963       -0.261994        0.835541    
guidesymopt> BEST orientation guidesym value     -20.83589340     for aa    -0.5489799120       -0.8097696145        0.3237580933     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4988914     RMS=    0.7978014207E-02
guidesymcheck> mean and sd:         0.4174906609        0.3143695093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6288684691        1.6288684691       -3.9258804635
guidesymcheck> mean and sd:         0.4550478900        0.3606162082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6477641203        2.9808642937       -2.9498151918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22317 E=    -120.639659642427     steps=   97 RMS= 0.71854E-02 Markov E=    -121.498891374747     t=     1366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22318 E=    -121.500368996435     steps=   57 RMS= 0.46773E-02 Markov E=    -121.498891374747     t=     1366.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22319 E=    -119.745807760000     steps=  166 RMS= 0.60747E-02 Markov E=    -121.500368996435     t=     1367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22320 E=    -119.348021137366     steps=   71 RMS= 0.74155E-02 Markov E=    -121.500368996435     t=     1367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22321 E=    -119.306010825741     steps=  138 RMS= 0.63855E-02 Markov E=    -121.500368996435     t=     1367.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22322 E=    -120.326170117826     steps=   61 RMS= 0.77072E-02 Markov E=    -121.500368996435     t=     1367.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22323 E=    -120.974057217728     steps=   56 RMS= 0.59914E-02 Markov E=    -121.500368996435     t=     1367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22324 E=    -121.499467575882     steps=  146 RMS= 0.71674E-02 Markov E=    -121.500368996435     t=     1367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22325 E=    -121.499117027880     steps=   62 RMS= 0.71309E-02 Markov E=    -121.499467575882     t=     1367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22326 E=    -120.737998078372     steps=  100 RMS= 0.54661E-02 Markov E=    -121.499117027880     t=     1367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22327 E=    -120.797368235645     steps=   85 RMS= 0.48626E-02 Markov E=    -121.499117027880     t=     1367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22328 E=    -119.595986244108     steps=  144 RMS= 0.70394E-02 Markov E=    -121.499117027880     t=     1367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22329 E=    -121.499732590630     steps=   72 RMS= 0.61647E-02 Markov E=    -121.499117027880     t=     1367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22330 E=    -120.845435518907     steps=   82 RMS= 0.79349E-02 Markov E=    -121.499732590630     t=     1367.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22331 E=    -119.074050078469     steps=   82 RMS= 0.75981E-02 Markov E=    -121.499732590630     t=     1367.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22332 E=    -120.656133120449     steps=   68 RMS= 0.67061E-02 Markov E=    -121.499732590630     t=     1367.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22333 E=    -120.810479259489     steps=  137 RMS= 0.52357E-02 Markov E=    -121.499732590630     t=     1367.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22334 E=    -121.498774115580     steps=   54 RMS= 0.73047E-02 Markov E=    -121.499732590630     t=     1367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22335 E=    -120.795404196590     steps=  112 RMS= 0.71883E-02 Markov E=    -121.498774115580     t=     1367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22336 E=    -119.764691780637     steps=   91 RMS= 0.61939E-02 Markov E=    -121.498774115580     t=     1367.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22337 E=    -119.926760574375     steps=   72 RMS= 0.79904E-02 Markov E=    -121.498774115580     t=     1367.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22338 E=    -120.231188310713     steps=   91 RMS= 0.69366E-02 Markov E=    -121.498774115580     t=     1368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22339 E=    -120.208770867954     steps=   62 RMS= 0.71666E-02 Markov E=    -121.498774115580     t=     1368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22340 E=    -120.366103776842     steps=   94 RMS= 0.60171E-02 Markov E=    -121.498774115580     t=     1368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22341 E=    -120.411155278947     steps=  122 RMS= 0.61550E-02 Markov E=    -121.498774115580     t=     1368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22342 E=    -121.499426358070     steps=   79 RMS= 0.71057E-02 Markov E=    -121.498774115580     t=     1368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22343 E=    -121.499597250042     steps=   58 RMS= 0.56878E-02 Markov E=    -121.499426358070     t=     1368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22344 E=    -120.417833359167     steps=  101 RMS= 0.59509E-02 Markov E=    -121.499597250042     t=     1368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22345 E=    -120.706295363709     steps=  179 RMS= 0.54726E-02 Markov E=    -121.499597250042     t=     1368.4
guidesymopt> initial guidesym value for identity orientation=    -20.14349347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56009798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98689786     iterations=     6 aa     0.787856         1.49097         2.08841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57647138     iterations=    11 aa     -2.15926        0.349204        0.726737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13214064     iterations=     8 aa     0.692758        -1.44442        -2.11568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28288803     iterations=     5 aa      2.13628       -0.292446         1.67518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56009798     iterations=     8 aa      2.07990        -1.85037         1.52999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30522141     iterations=     7 aa     0.664845       -0.698384       -0.685872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19912147     iterations=     9 aa    -0.205948        -1.50145       -0.362442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43279214     iterations=    16 aa     0.127857       -0.716574E-01    -2.36842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19912147     iterations=    11 aa     -2.32548       -0.337956         2.19638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13214064     iterations=     6 aa     0.248139        -2.49165         1.80797    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58636937     iterations=    22 aa     -1.10932        0.186583        -1.80317    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82159416     iterations=    11 aa      2.38046         1.11222         1.04242    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82159416     iterations=     7 aa     0.226530        0.960094        -2.00914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58636937     iterations=    10 aa     0.778035        -1.06068         2.47672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90989465     iterations=    17 aa     0.514041        -1.63375        -1.19786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61790050     iterations=     9 aa    -0.839094        0.885476         2.78981    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82159416     iterations=    11 aa    -0.565217        0.588926       -0.148679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30522141     iterations=    13 aa     0.719692       -0.627980       -0.515295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30522141     iterations=    16 aa     -1.78549        -1.83641         1.23515    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82159416     iterations=    10 aa    -0.914130E-01    0.886422        -1.39240    
guidesymopt> BEST orientation guidesym value     -20.82159416     for aa    -0.9141303915E-01    0.8864218264        -1.392399059     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7062954     RMS=    0.5472566952E-02
guidesymcheck> mean and sd:         0.4206769364        0.2806602126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3015331770        1.3015331770       -2.8307765940
guidesymcheck> mean and sd:         0.4346906320        0.2886478144 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22346 E=    -119.903350759304     steps=  111 RMS= 0.57837E-02 Markov E=    -120.706295363709     t=     1368.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22347 E=    -121.018775314620     steps=  128 RMS= 0.65826E-02 Markov E=    -120.706295363709     t=     1368.5
guidesymopt> initial guidesym value for identity orientation=    -20.26033378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74908698    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79392331     iterations=    16 aa    -0.136094        0.900622         1.82777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37854266     iterations=    10 aa     0.366118         1.46171       -0.418748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99893926     iterations=     9 aa     -2.31929        -1.52737       -0.332443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29202468     iterations=     9 aa     -1.51896        0.441041       -0.319210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68864548     iterations=    10 aa     -2.15653        -1.27726         1.42202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37854266     iterations=    10 aa     -1.32846         1.01969         1.42037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21868017     iterations=    13 aa    -0.995624       -0.203168       -0.404048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74908698     iterations=    12 aa    -0.427664       -0.957581        0.484057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68864548     iterations=     7 aa    -0.976449        -1.16884        -2.58642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74908698     iterations=    12 aa     0.697923        -1.12953         2.20023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31393108     iterations=     8 aa      2.22609       -0.637797         1.42543    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87729605     iterations=    12 aa    -0.247223        0.799299        -1.02403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74908698     iterations=    10 aa     -2.62762         1.31270         1.63486    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87729605     iterations=    15 aa    -0.441276        0.675587       -0.498671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10224677     iterations=    13 aa      1.24975         1.47148        0.585913    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87729605     iterations=    14 aa    -0.209197        0.818011        -1.11719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35130778     iterations=     8 aa      1.12219       -0.935942        -1.33159    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87729605     iterations=    15 aa    -0.581195        0.546993       -0.501602E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35130778     iterations=    11 aa    -0.696487        -2.01407         1.51688    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87729605     iterations=    16 aa      2.21882       -0.839647        0.358748    
guidesymopt> BEST orientation guidesym value     -20.87729605     for aa    -0.2472232048        0.7992986370        -1.024029490     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0187753     RMS=    0.6582624128E-02
guidesymcheck> mean and sd:         0.4768267179        0.4020696371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8843470770        1.8843470770       -2.4906460948
guidesymcheck> mean and sd:         0.4569258264        0.3533623756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5178262863        2.3066024437       -3.2078231225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22348 E=    -120.621403743755     steps=   60 RMS= 0.45267E-02 Markov E=    -121.018775314620     t=     1368.6
guidesymopt> initial guidesym value for identity orientation=    -20.20477978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94609862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75097666     iterations=    16 aa     0.117092        -1.10392         1.58888    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10265801     iterations=     6 aa     -1.95708        0.234302        -1.84296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75800312     iterations=    22 aa      2.34459       -0.737671        -1.27418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49650669     iterations=     9 aa     0.386505E-01    0.139120         1.25360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26661522     iterations=    12 aa     -1.72854        0.636902       -0.643977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49650669     iterations=    12 aa     0.698983E-01    0.119225        0.735922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12543932     iterations=     8 aa    -0.400476       -0.118971        -1.42479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57126798     iterations=    14 aa     -1.75614         1.14824        0.256713    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94609862     iterations=    36 aa      2.40887        0.959104         1.00222    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94609862     iterations=    25 aa    -0.688092        0.447449        0.275106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49650669     iterations=    11 aa     0.804684E-02    0.152437         1.68927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21940506     iterations=    10 aa     0.799931       -0.819234         2.05822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21940506     iterations=    10 aa      2.42270        0.434205        -1.06633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75097666     iterations=    19 aa     0.155720         2.26565        0.782948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02956144     iterations=     8 aa      1.15508         1.42096        0.747124    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57126798     iterations=    12 aa     -1.59623         1.34876        0.108566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26661522     iterations=    19 aa     0.644682        -1.60221        -2.07937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49746043     iterations=    15 aa     0.186975       -0.830282       -0.997081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61910989     iterations=    10 aa    -0.138950         1.01228         1.80753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75800312     iterations=    22 aa      2.28124        0.985568E-01   -0.947219    
guidesymopt> BEST orientation guidesym value     -20.94609862     for aa     0.4097466368        0.9768408549        -2.315796644     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6214037     RMS=    0.4526679314E-02
guidesymcheck> mean and sd:         0.4813987290        0.4285679652 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8014259986        1.8014259986       -3.4303195443
guidesymcheck> mean and sd:         0.4432475649        0.3476640382 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.5029421993        2.5218676628       -3.7792095907
       7        1.6105451353        3.0528884946       -2.7227071753
guidesymcheck> suggest replacing atom        7 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22349 E=     -120.0614440350 steps=   50 RMS= 0.77747E-02                               t=     1368.7
guidesymcheck> suggest replacing atom        4 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22350 E=     -119.7902031604 steps=   71 RMS= 0.62776E-02                               t=     1368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22351 E=    -118.876490056560     steps=  105 RMS= 0.71504E-02 Markov E=    -120.621403743755     t=     1368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22352 E=    -120.621318499617     steps=   61 RMS= 0.54588E-02 Markov E=    -120.621403743755     t=     1368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22353 E=    -120.621351160913     steps=   69 RMS= 0.43391E-02 Markov E=    -120.621318499617     t=     1368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22354 E=    -119.525303680255     steps=  120 RMS= 0.71338E-02 Markov E=    -120.621351160913     t=     1368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22355 E=    -119.917087964239     steps=  118 RMS= 0.68413E-02 Markov E=    -120.621351160913     t=     1369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22356 E=    -120.518233211371     steps=  126 RMS= 0.59045E-02 Markov E=    -120.621351160913     t=     1369.0
guidesymopt> initial guidesym value for identity orientation=    -20.30093619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69507587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29415805     iterations=    12 aa      1.41903        -1.08265         1.45454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57868737     iterations=     8 aa    -0.256508         1.19314       -0.886700    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75789852     iterations=    11 aa    -0.919191       -0.252710         1.85913    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80641866     iterations=     8 aa     -1.03962       -0.158110        -1.17367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01025871     iterations=    18 aa      1.51651        0.498036       -0.614823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57868737     iterations=    24 aa     0.982235        -1.71483       -0.256325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96489864     iterations=     8 aa     -2.25849        -1.59762       -0.328111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75789852     iterations=     7 aa    -0.703779        0.413063        0.365461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75789852     iterations=     8 aa      2.44455       -0.128371E-03    0.695467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16366346     iterations=    17 aa    -0.354150         1.07104        0.644182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74832661     iterations=    14 aa     0.611675         2.48708       -0.918409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74832661     iterations=    14 aa     -2.34147        0.565064        0.550107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53505265     iterations=    21 aa     0.998570       -0.662927        -2.46710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08344459     iterations=    12 aa      1.27032        -1.22723       -0.670166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17135842     iterations=    14 aa     -1.90143        0.397057E-01    -1.66976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57868737     iterations=    12 aa      1.58917        -1.17799        0.282822    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80641866     iterations=    13 aa     0.417601         2.19651        0.667310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74832661     iterations=    14 aa     0.851610       -0.125455         1.24210    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80641866     iterations=    12 aa    -0.946873       -0.362900       -0.783036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10786897     iterations=     7 aa     -2.18146        0.876249         1.43115    
guidesymopt> BEST orientation guidesym value     -20.80641866     for aa    -0.9468726556       -0.3629001049       -0.7830359140     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5182332     RMS=    0.5904463468E-02
guidesymcheck> mean and sd:         0.4917095651        0.3597543076 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.5736904799        1.5736904799       -3.5142151035
      52        1.7550344242        1.7550344242       -3.2931166473
guidesymcheck> suggest replacing atom       52 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22357 E=     -120.2297233619 steps=   90 RMS= 0.72669E-02                               t=     1369.1
guidesymcheck> suggest replacing atom       27 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22358 E=     -119.8980161393 steps=   68 RMS= 0.43865E-02                               t=     1369.2
guidesymcheck> mean and sd:         0.4752468151        0.3241630640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5880745453        2.6362697314       -3.2026562231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22359 E=    -119.518012271537     steps=   88 RMS= 0.68130E-02 Markov E=    -120.518233211371     t=     1369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22360 E=    -119.838733672920     steps=   87 RMS= 0.71690E-02 Markov E=    -120.518233211371     t=     1369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22361 E=    -120.620631609661     steps=   65 RMS= 0.70899E-02 Markov E=    -120.518233211371     t=     1369.3
guidesymopt> initial guidesym value for identity orientation=    -20.29380212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62659172    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57673414     iterations=    10 aa     0.605454       -0.500960        0.230988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55281496     iterations=    11 aa     0.128907        0.643942E-01   -0.324479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57673414     iterations=    14 aa     0.907999        0.623641         2.63240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57673414     iterations=    13 aa      2.72541         1.47858        -1.23844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57673414     iterations=    17 aa     0.891020        0.747444E-01     1.68995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30723006     iterations=     9 aa     -2.34559         1.15765        0.104931    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71175848     iterations=     7 aa      2.16351       -0.942661        0.306035    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83630367     iterations=    16 aa    -0.655767         2.34434         1.12414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55281496     iterations=    18 aa     0.156498       -0.186833E-01    -1.48648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71175848     iterations=     7 aa      2.26387       -0.721106        0.404706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27235373     iterations=    18 aa      1.96804        0.707799        -1.56063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34626246     iterations=    12 aa     0.400072         1.09713         1.40168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57673414     iterations=     9 aa    -0.644191       -0.877242        -2.59048    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83630367     iterations=    16 aa      1.49823         1.56784        0.295634E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24922500     iterations=    17 aa     0.974700        -1.15052        -1.63936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34626246     iterations=    13 aa      1.05426        0.195996       -0.461730    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83630367     iterations=    14 aa    -0.426022       -0.895126        0.632481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56858909     iterations=    19 aa    -0.963781        0.648600        0.506286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62659172     iterations=    13 aa     -1.22557       -0.545833         2.51034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57673414     iterations=    10 aa     0.376274       -0.697714       -0.498851    
guidesymopt> BEST orientation guidesym value     -20.83630367     for aa      1.498233134         1.567837227        0.2956342149E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6206316     RMS=    0.7089862839E-02
guidesymcheck> mean and sd:         0.4412157888        0.3077375653 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5555028066        1.5555028066       -3.2835133889
guidesymcheck> mean and sd:         0.4858576955        0.3892403692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.8916480889        2.6123233374       -3.3104078894
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22362 E=    -119.631235825857     steps=  125 RMS= 0.67326E-02 Markov E=    -120.620631609661     t=     1369.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22363 E=    -120.569389427050     steps=   82 RMS= 0.70251E-02 Markov E=    -120.620631609661     t=     1369.5
guidesymopt> initial guidesym value for identity orientation=    -20.28494943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65511781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10556164     iterations=    16 aa      2.16479         1.11481       -0.445109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59849374     iterations=    16 aa     -1.27989         2.20586         1.43354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12461259     iterations=     7 aa     0.240253        -1.92144        -2.40166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59849374     iterations=     8 aa     0.272286         2.19583        0.824412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47695901     iterations=    14 aa    -0.553817         1.29430         2.61903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52395134     iterations=    11 aa     -1.89704        -2.33892        0.640916E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59849374     iterations=     8 aa    -0.326455         2.29744         1.10080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52395134     iterations=    10 aa     0.146982       -0.697018E-01    -2.02595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27580704     iterations=    13 aa    -0.371393        -1.16605        -2.53599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03939093     iterations=    12 aa     -2.26369        0.562413E-01     1.82131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30907155     iterations=    12 aa     -1.06330       -0.906391E-01   -0.659636    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95830706     iterations=    13 aa    -0.101354        0.910381        -1.45609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16862516     iterations=    11 aa     0.432083E-01     1.25287       -0.653592E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94944535     iterations=    10 aa     0.696840        -1.53383        0.941413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65511781     iterations=    19 aa     0.510829        0.525957       -0.712018E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85393431     iterations=     8 aa     0.357977       -0.405755         2.64882    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95830706     iterations=    15 aa      1.75019         2.31309         1.27867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61846217     iterations=     9 aa    -0.372368        -2.28338        0.764565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56300970     iterations=    10 aa    -0.565335        -1.18203        -2.18466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61846217     iterations=    10 aa     0.868372E-01     1.03521         1.44079    
guidesymopt> BEST orientation guidesym value     -20.95830706     for aa      1.750193826         2.313085150         1.278672667     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5693894     RMS=    0.7025061107E-02
guidesymcheck> mean and sd:         0.4229016527        0.3377756795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5924425150        1.5924425150       -3.5865291748
guidesymcheck> mean and sd:         0.4261019348        0.3529817674 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.5970410781        2.3818316245       -2.6658161778
      52        1.6195185426        1.7712909515       -3.6060254991
guidesymcheck> suggest replacing atom       52 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22364 E=     -118.9944095105 steps=   75 RMS= 0.71691E-02                               t=     1369.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22365 E=     -120.0994554597 steps=   72 RMS= 0.55282E-02                               t=     1369.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22366 E=    -120.433483567999     steps=  104 RMS= 0.71324E-02 Markov E=    -120.569389427050     t=     1369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22367 E=    -120.584181797770     steps=   87 RMS= 0.73008E-02 Markov E=    -120.569389427050     t=     1369.7
guidesymopt> initial guidesym value for identity orientation=    -20.40969887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05438913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19459567     iterations=     9 aa     -1.97195       -0.939484        -1.43897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11939641     iterations=    21 aa      1.37798         1.96545       -0.635498E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05438913     iterations=    20 aa      2.40921       -0.124136        0.635871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63401490     iterations=     9 aa     0.633318E-01    0.124232         1.22774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21363393     iterations=     8 aa    -0.577362         1.01984        0.650634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68708939     iterations=    15 aa     -1.44363        -1.68768        0.198425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99158172     iterations=    10 aa    -0.516636         2.07513        -1.51873    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05438913     iterations=    14 aa    -0.917332       -0.487481         2.21482    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05438913     iterations=    11 aa    -0.778480        0.303949        0.620821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21363393     iterations=    12 aa     -1.34725        0.396798         1.96996    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11939641     iterations=    12 aa     0.328880       -0.807570         1.87782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67003160     iterations=    25 aa      1.44046         1.54112        0.738701E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63401490     iterations=    13 aa     0.941036E-01    0.936993E-01    0.596521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00927208     iterations=    18 aa    -0.325286        -2.00712        -1.33063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13471881     iterations=    14 aa     -2.09037        0.780271        -1.68080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68708939     iterations=    12 aa     0.653978        0.660614        0.197994    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05438913     iterations=    13 aa    -0.909942       -0.550998         2.31528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16712950     iterations=    15 aa      1.19679       -0.586660         2.67377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21363393     iterations=    12 aa    -0.207761         1.12943        0.604324E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05438913     iterations=    12 aa     0.598294        0.984570        -2.61381    
guidesymopt> BEST orientation guidesym value     -21.05438913     for aa     0.6644051862        0.9785313897        -2.701212712     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5841818     RMS=    0.7300766469E-02
guidesymcheck> mean and sd:         0.4311692579        0.3596233270 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6793740952        1.6793740952       -2.8999730768
      47        1.6872397674        1.6872397674       -2.6864646146
guidesymcheck> suggest replacing atom       47 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22368 E=     -119.7691245959 steps=   37 RMS= 0.77447E-02                               t=     1369.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22369 E=     -119.6993950840 steps=   61 RMS= 0.72752E-02                               t=     1369.8
guidesymcheck> mean and sd:         0.4147778956        0.3160920518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4514015843        2.3646903170       -3.6020195905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22370 E=    -120.465446342833     steps=  113 RMS= 0.65179E-02 Markov E=    -120.584181797770     t=     1369.9
guidesymopt> initial guidesym value for identity orientation=    -20.21366924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58376341    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66950445     iterations=    14 aa      1.01674         2.01338        0.367025    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92307379     iterations=     7 aa     0.857727       -0.353206        -2.08784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59404676     iterations=     8 aa     0.331371        -1.24993        -1.17453    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92307379     iterations=     9 aa     0.840924       -0.547025        -2.42780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48352441     iterations=     8 aa     0.128179       -0.213716        -1.92992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52770035     iterations=     9 aa     0.822674E-01    -1.13706        0.732691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67261764     iterations=     9 aa    -0.308497         1.13954         1.78515    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92307379     iterations=    12 aa     0.552433E-01    0.835410         1.49373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26913796     iterations=    11 aa     0.157946        -1.71755         1.38364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29662714     iterations=     8 aa     -2.28156       -0.302781        -1.85422    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92307379     iterations=    16 aa     0.221411        0.766452         1.08825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58376341     iterations=    11 aa      1.01160        0.477857         1.80890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41224509     iterations=    14 aa      1.94089       -0.903871        -2.12875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69214350     iterations=    10 aa    -0.764321       -0.708212       -0.319231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66950445     iterations=    15 aa     0.349634         2.30049        0.695020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71056248     iterations=    15 aa    -0.765168         2.02267       -0.479496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33298777     iterations=     8 aa     0.921255        -1.22179        -2.08191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41691953     iterations=    10 aa     -1.21248         1.34407         1.15585    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92307379     iterations=    19 aa     -2.32664         1.42972        -1.03577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71056248     iterations=     8 aa    -0.347159E-01    -1.12499        -1.44996    
guidesymopt> BEST orientation guidesym value     -20.92307379     for aa     0.5524334867E-01    0.8354103174         1.493731620     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4654463     RMS=    0.6517908966E-02
guidesymcheck> mean and sd:         0.5245961603        0.4890637390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0298052178        2.0298052178       -3.5949998008
guidesymcheck> mean and sd:         0.4935837655        0.4436996664 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        2.0263700703        3.4909411299       -3.2946264731
      62        2.2556540873        4.2854593051       -3.5949998008
guidesymcheck> suggest replacing atom       62 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22371 E=     -120.1043296650 steps=   72 RMS= 0.73304E-02                               t=     1369.9
guidesymcheck> suggest replacing atom       52 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22372 E=     -119.8080803153 steps=  141 RMS= 0.66891E-02                               t=     1370.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22373 E=    -118.558188843287     steps=  127 RMS= 0.78873E-02 Markov E=    -120.465446342833     t=     1370.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22374 E=    -119.758682167540     steps=   95 RMS= 0.68719E-02 Markov E=    -120.465446342833     t=     1370.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22375 E=    -120.370169952227     steps=  158 RMS= 0.71560E-02 Markov E=    -120.465446342833     t=     1370.2
guidesymopt> initial guidesym value for identity orientation=    -19.77988826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79995956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77702760     iterations=     6 aa     -1.46675        0.134762         2.15145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53871035     iterations=     8 aa    -0.603506       -0.839205        0.399750E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57358668     iterations=     6 aa     -2.15295        -1.00877       -0.307189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96112012     iterations=     9 aa    -0.120870        -1.97929        0.116439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46447393     iterations=    23 aa    -0.697804        -2.07824        0.563490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80747807     iterations=     8 aa     0.159303       -0.135735        -1.23204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53871035     iterations=    10 aa     0.199375         2.16977        0.651266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64720346     iterations=    10 aa     -3.00819        0.971851       -0.377545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96469369     iterations=    10 aa      1.16231         1.30764        -2.28599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57358668     iterations=    10 aa     -1.70959        -1.62138        0.345345E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57358668     iterations=    20 aa     0.860486        0.465405E-02    -1.41597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85435224     iterations=     9 aa    -0.729437         1.60436        0.635272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63035932     iterations=    10 aa      2.22322       -0.750305        0.315426    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75360741     iterations=    10 aa     -1.32650       -0.382415        0.761423E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61141297     iterations=    25 aa    -0.955739        0.367222        0.587804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69836420     iterations=     7 aa      2.10726        0.777984        -2.01806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53871035     iterations=     6 aa     0.435313         2.10843        0.523181    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79995956     iterations=    15 aa      1.08548       -0.908887E-01     1.29399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82634388     iterations=    15 aa    -0.499317E-01    0.478791E-01   -0.231320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53871035     iterations=    10 aa    -0.806081       -0.661411       -0.432956    
guidesymopt> BEST orientation guidesym value     -20.79995956     for aa     0.4470783419       -0.9193031661       -0.5887932115     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3701700     RMS=    0.7155978440E-02
guidesymcheck> mean and sd:         0.4599134013        0.3518687722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9374168487        1.9374168487       -3.7394627544
guidesymcheck> mean and sd:         0.4488456130        0.3188333669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22376 E=    -120.267473908761     steps=  104 RMS= 0.79101E-02 Markov E=    -120.370169952227     t=     1370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22377 E=    -120.459625516903     steps=   61 RMS= 0.69306E-02 Markov E=    -120.370169952227     t=     1370.3
guidesymopt> initial guidesym value for identity orientation=    -19.92280892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79482929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63468101     iterations=    11 aa     -1.27284        0.494993        -2.36015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49292881     iterations=     8 aa     0.208392        0.798662         1.08273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49292881     iterations=     7 aa     0.664334        0.421790       -0.336941    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18505516     iterations=    12 aa     0.675585        0.928863         2.32653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63468101     iterations=     7 aa      1.01181       -0.987891         2.48122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49292881     iterations=    12 aa     -2.38069         1.24593        -1.04370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85576808     iterations=     9 aa    -0.884393         1.53766       -0.927048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84840520     iterations=     8 aa     0.151700        -1.82692         1.38641    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79482929     iterations=    13 aa    -0.792572         2.00880       -0.490144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18970256     iterations=    22 aa      1.06186         2.09052        0.115613    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79482929     iterations=    14 aa      1.10626       -0.653843E-01     1.30214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63468101     iterations=    13 aa     0.205814         2.16847        0.602962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85210463     iterations=     8 aa      1.13823        -1.85937        -1.72089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46722208     iterations=    11 aa     -2.11238       -0.539392       -0.573434    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79482929     iterations=    17 aa      1.11390       -0.383393E-01     1.34605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97939587     iterations=    12 aa    -0.229246        -3.09029       -0.838553E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18970256     iterations=    23 aa     0.327515       -0.866746         1.78087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85576808     iterations=     8 aa    -0.839085         1.57389       -0.973126    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79482929     iterations=    13 aa    -0.290819        -1.17627        -1.85840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04113537     iterations=     7 aa     -2.42026       -0.283132        -1.49779    
guidesymopt> BEST orientation guidesym value     -20.79482929     for aa      1.106264405       -0.6538433471E-01     1.302137335     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4596255     RMS=    0.6930618387E-02
guidesymcheck> mean and sd:         0.4561333756        0.3138445647 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4572381953        0.3288819015 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22378 E=    -120.187935326865     steps=   53 RMS= 0.67986E-02 Markov E=    -120.459625516903     t=     1370.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.95132777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68056364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54566425     iterations=    12 aa      2.37514       -0.963174        -1.39154    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71470758     iterations=    11 aa      1.61734        0.704939        -2.10797    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68056364     iterations=    22 aa     0.718662       -0.742982       -0.409889E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71470758     iterations=    15 aa     0.684976         1.27603        -1.08168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88783280     iterations=     9 aa     -1.76003       -0.417739        -2.02629    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54566425     iterations=     7 aa    -0.981869       -0.417944        -1.00032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54566425     iterations=    15 aa      2.39586       -0.503497        -1.25236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35443861     iterations=     7 aa     0.198382         1.05592         1.20488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19980245     iterations=     8 aa    -0.931824         2.24364         1.38339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45243020     iterations=    11 aa     -1.14070        -2.30589        -1.37213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46622897     iterations=    12 aa     0.568499        -2.52899        0.941150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54566425     iterations=    11 aa     0.274084         2.16203        0.574268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82914180     iterations=     7 aa     -1.02048        -1.00884        0.835523    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68056364     iterations=    12 aa    -0.481770        -1.19533        -2.09186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54774322     iterations=     9 aa      1.05544        -2.13783       -0.455663    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68056364     iterations=    14 aa     -2.00734        0.763790        0.493158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35443861     iterations=    11 aa     -1.57467        -1.44722        0.238391E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68056364     iterations=    13 aa      1.18527        0.589665         2.20397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82914180     iterations=    13 aa      1.72327       -0.700521       -0.947710    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68056364     iterations=    11 aa     0.526714       -0.902205       -0.477669    
guidesymopt> BEST orientation guidesym value     -20.68056364     for aa     0.5267135415       -0.9022047558       -0.4776693634     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1879353     RMS=    0.6798589009E-02
guidesymcheck> mean and sd:         0.4955652251        0.4326251920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.7826952303        2.7826952303       -3.2231275929
guidesymcheck> mean and sd:         0.4897766892        0.3993765659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.2127469427        4.9954421729       -3.2231275929
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22379 E=    -119.555772264075     steps=  112 RMS= 0.71632E-02 Markov E=    -120.187935326865     t=     1370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22380 E=    -120.116594341345     steps=   76 RMS= 0.74869E-02 Markov E=    -120.187935326865     t=     1370.6
guidesymopt> initial guidesym value for identity orientation=    -19.84001701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63057389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76755398     iterations=     7 aa     -1.39049        0.439234       -0.936558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45458374     iterations=    14 aa    -0.546826       -0.858857        0.122594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84033786     iterations=    12 aa     -1.55793        0.762384        -1.06857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76755398     iterations=    13 aa      1.74583        0.179537       -0.230863    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52465484     iterations=    26 aa     0.301258        0.969875        -2.30131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45458374     iterations=     9 aa    -0.777123         2.21564         1.08124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45458374     iterations=    19 aa     0.416711        -1.11413         1.78562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43788748     iterations=     7 aa    -0.528839        -2.37662        0.607498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63253232     iterations=    11 aa      1.05886         2.62628        0.618204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43788748     iterations=    11 aa     0.844637        0.684454E-01    -1.19660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30346390     iterations=     7 aa     -2.16156       -0.430741       -0.598362    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63057389     iterations=    10 aa    -0.222676        -1.18170        -1.73324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85313358     iterations=    12 aa    -0.951265         1.48868        0.952977    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63057389     iterations=    16 aa      1.06623         1.22762         2.83997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87081596     iterations=    24 aa      1.79888        -1.42578         1.31955    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63057389     iterations=    22 aa     -1.87200         1.00438        0.356236    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63057389     iterations=     7 aa     0.878798       -0.565819        0.396857    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63057389     iterations=    12 aa      1.07420         2.22755        -1.33050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45458374     iterations=    10 aa     -2.75560         1.12005         1.60806    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63057389     iterations=    18 aa     -2.17984        0.311310        0.759496    
guidesymopt> BEST orientation guidesym value     -20.63057389     for aa     -1.872000118         1.004384075        0.3562361316     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1165943     RMS=    0.7486938888E-02
guidesymcheck> mean and sd:         0.4927444920        0.3772592763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.1367353844        2.1367353844       -3.1609395006
guidesymcheck> mean and sd:         0.4952814982        0.4329743745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.8905015748        5.0272369592       -3.1609395006
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22381 E=    -120.765582287275     steps=  139 RMS= 0.69286E-02 Markov E=    -120.116594341345     t=     1370.7
guidesymopt> initial guidesym value for identity orientation=    -19.90951931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58291429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42042943     iterations=    10 aa      1.09075        0.804082         2.53799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76469372     iterations=    10 aa    -0.807024        0.439792        -1.36982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46943899     iterations=    11 aa      1.28205        -1.85440       -0.590507E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14463842     iterations=     9 aa      1.31736       -0.273210        -2.05409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44262243     iterations=    11 aa     -1.63378         2.15226         1.41531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71833640     iterations=    15 aa     0.424009         2.07449        -2.28338    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58291429     iterations=     6 aa      1.20549        -2.01644       -0.385410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60427302     iterations=     6 aa      1.39836        0.384207       -0.507627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09906181     iterations=    13 aa     0.185043       -0.807164E-03    0.180728    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42042943     iterations=    13 aa      1.09973        0.749453         2.47689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09906181     iterations=    11 aa    -0.311257        -3.11180        0.289775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42494015     iterations=    14 aa     0.119330         1.10213         1.45474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78570781     iterations=    11 aa      1.14020        0.821826        -1.52044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87803166     iterations=    15 aa     -1.52047       -0.974038        -1.45113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91013416     iterations=    11 aa    -0.154677         1.95633        -1.62365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14463842     iterations=    10 aa      2.05894        -1.64367         1.58356    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.58291429     iterations=     9 aa      1.56105        -1.72276       -0.189237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02437022     iterations=    19 aa     -2.01859        0.696263       -0.882920    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93416716     iterations=    21 aa    -0.418129E-02    0.880249E-01    -1.74963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44262243     iterations=    10 aa      1.82343         1.19299       -0.191789    
guidesymopt> BEST orientation guidesym value     -20.58291429     for aa      1.561051618        -1.722764530       -0.1892370209     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7655823     RMS=    0.6928575678E-02
guidesymcheck> mean and sd:         0.4723005319        0.3491180559 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4468827512        0.3128409937 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22382 E=    -120.766073391339     steps=   61 RMS= 0.43833E-02 Markov E=    -120.765582287275     t=     1370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22383 E=    -119.139621171267     steps=   92 RMS= 0.68065E-02 Markov E=    -120.766073391339     t=     1370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22384 E=    -120.195524609219     steps=   57 RMS= 0.68398E-02 Markov E=    -120.766073391339     t=     1370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22385 E=    -119.582600999026     steps=   75 RMS= 0.78207E-02 Markov E=    -120.766073391339     t=     1370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22386 E=    -120.765358211843     steps=   78 RMS= 0.55924E-02 Markov E=    -120.766073391339     t=     1370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22387 E=    -120.357945865461     steps=  100 RMS= 0.77139E-02 Markov E=    -120.765358211843     t=     1371.0
guidesymopt> initial guidesym value for identity orientation=    -19.76009644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32671892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68516985     iterations=     9 aa      1.11811         1.61269        0.897039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60798618     iterations=     8 aa      1.35992        -1.25306        -1.15186    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32671892     iterations=    13 aa    -0.574805         2.11173       -0.608599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68516985     iterations=     6 aa      1.43016        -1.67234        -1.50973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65092419     iterations=    11 aa      2.72984       -0.278850         1.88359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20609157     iterations=    12 aa     0.141523        -2.53028        0.834868    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32671892     iterations=    10 aa     0.902649       -0.493196        0.514074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59810523     iterations=    10 aa      2.59390        0.592770        0.166178E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68516985     iterations=     6 aa      1.51545        -1.53496        -1.43109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64565025     iterations=     9 aa      1.35778         1.65216         1.28558    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57873085     iterations=    12 aa    -0.772488        0.370860        0.371127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85327003     iterations=     9 aa      1.49102         2.82305       -0.229187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32671892     iterations=    22 aa     -1.00120         1.89884       -0.357216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32671892     iterations=    11 aa     0.991418E-01    -1.09218        -1.26634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80610362     iterations=    15 aa    -0.755786        -1.38600       -0.631490    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57873085     iterations=    10 aa      2.34821        0.926572        0.976297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52994618     iterations=    10 aa     0.342806        -2.09052         1.57806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32671892     iterations=    10 aa    -0.976574        -1.11034        -2.65114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60798618     iterations=    12 aa     -1.42933       -0.171650        0.119470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09377187     iterations=     6 aa     0.744953         2.15264        0.746808    
guidesymopt> BEST orientation guidesym value     -20.57873085     for aa    -0.7724880408        0.3708597319        0.3711271629     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3579459     RMS=    0.7713851620E-02
guidesymcheck> mean and sd:         0.4377656675        0.4102048550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.9422265287        2.9422265287       -3.4619072973
guidesymcheck> mean and sd:         0.4419567957        0.3628229821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.2427555214        5.1849820501       -3.4619072973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22388 E=    -119.265081423465     steps=  116 RMS= 0.77936E-02 Markov E=    -120.357945865461     t=     1371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22389 E=    -120.144699942008     steps=  103 RMS= 0.62656E-02 Markov E=    -120.357945865461     t=     1371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22390 E=    -119.148185982204     steps=  121 RMS= 0.60745E-02 Markov E=    -120.357945865461     t=     1371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22391 E=    -119.023918394197     steps=   89 RMS= 0.57314E-02 Markov E=    -120.357945865461     t=     1371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22392 E=    -119.461950779544     steps=  118 RMS= 0.75372E-02 Markov E=    -120.357945865461     t=     1371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22393 E=    -120.365322132798     steps=   98 RMS= 0.71643E-02 Markov E=    -120.357945865461     t=     1371.4
guidesymopt> initial guidesym value for identity orientation=    -19.53782127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51458936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.36381797     iterations=    11 aa    -0.581782         1.63515        0.316652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08189127     iterations=     8 aa     -1.61042         1.61736        0.306702E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02478326     iterations=    10 aa      1.13417        0.166520E-01    -1.08209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20320289     iterations=     8 aa      1.16081        0.312121         1.82087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05901780     iterations=    16 aa      2.22439        0.255558       -0.511043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20320289     iterations=    16 aa      2.60712         1.51973        -1.61856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58250680     iterations=     6 aa     0.985589        0.506253        -1.54568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62429892     iterations=    13 aa    -0.401993        -1.33624         1.02061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12117092     iterations=    13 aa     0.278141        0.959122        0.887820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20320289     iterations=    24 aa      1.01720       -0.289029        0.861139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92847048     iterations=    17 aa    -0.267189E-01     2.13319        0.593742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20320289     iterations=     8 aa     0.469943         2.32128        -1.13046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20320289     iterations=    17 aa      1.12739        0.533246E-01     1.44229    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51458936     iterations=     8 aa     0.370365         1.05794        -2.31579    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08189127     iterations=    12 aa      2.62550         1.53095        -1.35733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12117092     iterations=    26 aa     0.251388        0.971190        0.940764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05901780     iterations=    27 aa      1.08630        -1.17135         3.05813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08189127     iterations=    12 aa     0.349828         2.43735       -0.881405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64533977     iterations=    11 aa     0.108686         1.61049        0.319212E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09641394     iterations=    19 aa      1.92066        0.924557       -0.567540    
guidesymopt> BEST orientation guidesym value     -20.51458936     for aa      2.354693195        0.8483345184        0.9673935747     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3653221     RMS=    0.7164287640E-02
guidesymcheck> mean and sd:         0.4375262245        0.3825026594 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.5549318921        2.5549318921       -3.3907061763
guidesymcheck> mean and sd:         0.4455159941        0.4092831145 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.8888016718        5.4437335639       -3.3907061763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22394 E=    -120.058441853163     steps=   86 RMS= 0.74477E-02 Markov E=    -120.365322132798     t=     1371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22395 E=    -120.724134374337     steps=  132 RMS= 0.68885E-02 Markov E=    -120.365322132798     t=     1371.6
guidesymopt> initial guidesym value for identity orientation=    -19.80623702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68751566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33022442     iterations=    10 aa     0.290839        -2.38209        0.990943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04104482     iterations=     9 aa     0.319935        -1.90422        0.515495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17159925     iterations=     8 aa     -2.92986        0.495703        0.160467    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68751566     iterations=    14 aa    -0.900024        0.126380         1.14836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43472091     iterations=    14 aa    -0.652443       -0.665724       -0.195813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43472091     iterations=    10 aa     -1.90320         1.93333         1.35152    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04104482     iterations=    29 aa     -1.30102        -1.46361       -0.687692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19940122     iterations=     7 aa     -1.03251         1.82132        -1.67592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21670564     iterations=     7 aa     0.856677        0.687030        0.538076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43472091     iterations=    18 aa     0.580273        -1.01741         2.16429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17159925     iterations=     9 aa     -2.69371         1.20899        0.925317E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84483855     iterations=    16 aa     0.466814         1.23089        0.245578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43472091     iterations=    16 aa     0.248802         2.26851        0.608964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76366137     iterations=     8 aa     -1.85023        0.360421        -1.14317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12058169     iterations=    11 aa      2.04938       -0.574047        -1.01622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21670564     iterations=     8 aa     0.515080         1.06145         1.32573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43472091     iterations=    15 aa      1.44938         1.67039       -0.499451E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04104482     iterations=    10 aa     -2.31096       -0.162289        -1.59442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11894418     iterations=     8 aa    -0.110115       -0.795412        -1.98145    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68751566     iterations=    15 aa      2.08055       -0.995855        0.317949    
guidesymopt> BEST orientation guidesym value     -20.68751566     for aa      2.080545172       -0.9958545815        0.3179491061     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7241344     RMS=    0.6888478517E-02
guidesymcheck> mean and sd:         0.4854579408        0.3934873851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0971808724        2.0971808724       -3.2371925353
guidesymcheck> mean and sd:         0.4774154679        0.4116312186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.5293327954        4.6265136678       -3.2371925353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22396 E=    -119.863988318019     steps=  102 RMS= 0.71382E-02 Markov E=    -120.724134374337     t=     1371.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22397 E=    -119.234723606757     steps=   77 RMS= 0.55450E-02 Markov E=    -120.724134374337     t=     1371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22398 E=    -120.723363961012     steps=   87 RMS= 0.62757E-02 Markov E=    -120.724134374337     t=     1371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22399 E=    -120.723478429073     steps=   66 RMS= 0.73883E-02 Markov E=    -120.723363961012     t=     1371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22400 E=    -120.399168890292     steps=  100 RMS= 0.74775E-02 Markov E=    -120.723478429073     t=     1371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22401 E=    -119.833306066920     steps=  116 RMS= 0.66917E-02 Markov E=    -120.723478429073     t=     1371.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22402 E=    -118.424664299709     steps=  121 RMS= 0.73010E-02 Markov E=    -120.723478429073     t=     1372.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22403 E=    -118.834327163646     steps=   99 RMS= 0.75437E-02 Markov E=    -120.723478429073     t=     1372.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22404 E=    -119.964848371314     steps=  114 RMS= 0.65415E-02 Markov E=    -120.723478429073     t=     1372.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22405 E=    -120.585964319475     steps=   61 RMS= 0.65359E-02 Markov E=    -120.723478429073     t=     1372.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22406 E=    -120.723543690819     steps=   70 RMS= 0.67489E-02 Markov E=    -120.723478429073     t=     1372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22407 E=    -120.363676373989     steps=   70 RMS= 0.76322E-02 Markov E=    -120.723543690819     t=     1372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22408 E=    -119.372107424424     steps=   80 RMS= 0.64978E-02 Markov E=    -120.723543690819     t=     1372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22409 E=    -120.961571023795     steps=  118 RMS= 0.58921E-02 Markov E=    -120.723543690819     t=     1372.3
guidesymopt> initial guidesym value for identity orientation=    -19.59677146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18222847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64284501     iterations=     8 aa     -1.93106        -1.22324        -1.61494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26775086     iterations=    17 aa     0.913008       -0.304699E-01    0.986171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82492744     iterations=    26 aa      1.58751         1.34553        -1.31348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22737558     iterations=    18 aa      1.97630        -1.77112         1.55380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25936131     iterations=     9 aa     0.807100       -0.612621        -2.63546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75506784     iterations=     8 aa     -1.27519       -0.621568        0.762973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69648137     iterations=     7 aa    -0.673786       -0.718122         1.80466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12802306     iterations=    10 aa     -1.25576        0.662188E-01    -1.20857    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26775086     iterations=    12 aa     -1.52524         1.70120       -0.292956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08675269     iterations=    14 aa      2.21492        0.448056        -1.05005    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.46336788     iterations=    13 aa      2.05757        -1.11941        0.280105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18222847     iterations=    11 aa     -2.27356        0.393112        0.699750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83202294     iterations=    11 aa     -1.21748         1.31283         1.63177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15532012     iterations=     9 aa    -0.459336        -2.22897        0.593029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84304017     iterations=    12 aa     -1.33801        -1.03631       -0.474827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08675269     iterations=     7 aa    -0.346845        -1.01942        0.264695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95924660     iterations=    12 aa      1.14575       -0.459191        0.771051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92281549     iterations=     8 aa     -1.10288        -1.93374        0.739799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90421985     iterations=    22 aa    -0.975489         1.23469         1.94241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83202294     iterations=     8 aa      2.07120       -0.793603         2.12238    
guidesymopt> BEST orientation guidesym value     -20.46336788     for aa      2.057571002        -1.119411096        0.2801048619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9615710     RMS=    0.5892108060E-02
guidesymcheck> mean and sd:         0.4533101290        0.3440565132 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5094289215        0.4698635426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.3983253509        3.4968979407       -3.0692422127
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22410 E=    -119.943462077770     steps=   65 RMS= 0.77203E-02 Markov E=    -120.961571023795     t=     1372.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22411 E=    -119.880889602484     steps=  136 RMS= 0.74275E-02 Markov E=    -120.961571023795     t=     1372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22412 E=    -120.961598183907     steps=   69 RMS= 0.53101E-02 Markov E=    -120.961571023795     t=     1372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22413 E=    -120.960321842031     steps=   58 RMS= 0.66235E-02 Markov E=    -120.961598183907     t=     1372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22414 E=    -119.671872349528     steps=   67 RMS= 0.69165E-02 Markov E=    -120.960321842031     t=     1372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22415 E=    -119.332267139964     steps=   65 RMS= 0.79309E-02 Markov E=    -120.960321842031     t=     1372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22416 E=    -120.234576167652     steps=   63 RMS= 0.68837E-02 Markov E=    -120.960321842031     t=     1372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22417 E=    -119.360731288270     steps=  199 RMS= 0.56874E-02 Markov E=    -120.960321842031     t=     1372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22418 E=    -120.399426727791     steps=   77 RMS= 0.72783E-02 Markov E=    -120.960321842031     t=     1372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22419 E=    -120.961200923597     steps=   67 RMS= 0.75382E-02 Markov E=    -120.960321842031     t=     1372.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22420 E=    -120.425288313398     steps=   72 RMS= 0.68910E-02 Markov E=    -120.961200923597     t=     1372.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22421 E=    -119.132853388262     steps=  102 RMS= 0.74229E-02 Markov E=    -120.961200923597     t=     1373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22422 E=    -120.132637340529     steps=   73 RMS= 0.67792E-02 Markov E=    -120.961200923597     t=     1373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22423 E=    -120.627839640666     steps=   82 RMS= 0.78513E-02 Markov E=    -120.961200923597     t=     1373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22424 E=    -120.582148985638     steps=   49 RMS= 0.72184E-02 Markov E=    -120.961200923597     t=     1373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22425 E=    -120.961375642239     steps=   66 RMS= 0.60997E-02 Markov E=    -120.961200923597     t=     1373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22426 E=    -119.873232672986     steps=  148 RMS= 0.76755E-02 Markov E=    -120.961375642239     t=     1373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22427 E=    -120.961732549721     steps=   59 RMS= 0.46674E-02 Markov E=    -120.961375642239     t=     1373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22428 E=    -120.961171099016     steps=   49 RMS= 0.61069E-02 Markov E=    -120.961732549721     t=     1373.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22429 E=    -120.960804175457     steps=   98 RMS= 0.75197E-02 Markov E=    -120.961171099016     t=     1373.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22430 E=    -119.177691306664     steps=  106 RMS= 0.64735E-02 Markov E=    -120.960804175457     t=     1373.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22431 E=    -120.343281664532     steps=   82 RMS= 0.71506E-02 Markov E=    -120.960804175457     t=     1373.5
guidesymopt> initial guidesym value for identity orientation=    -19.45493309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61254870    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76231276     iterations=    13 aa      1.29255         1.47850         1.21486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81730116     iterations=     8 aa    -0.350771        -1.69536        -1.73564    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61254870     iterations=     7 aa     -1.46801        -2.20758        -1.24109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13664692     iterations=     8 aa    -0.872687        0.560131        -2.48586    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61254870     iterations=    11 aa    -0.554906        0.709332       -0.133396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19624143     iterations=    13 aa    -0.268511        -1.05077        0.469365    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61254870     iterations=    11 aa     -1.92318        -2.00125        -1.33725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23926743     iterations=    10 aa    -0.719611        -1.14838        -2.81696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95028432     iterations=     9 aa    -0.415944        -1.19472       -0.242101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95188839     iterations=    10 aa    -0.564442        -1.83159       -0.998201E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41313797     iterations=     8 aa     0.735299        -1.96567       -0.466902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23926743     iterations=    15 aa    -0.661623         2.26651       -0.747565    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61254870     iterations=    13 aa    -0.342085        -2.39258       -0.897800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95188839     iterations=    12 aa    -0.246311         1.23499        0.732614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13673430     iterations=    10 aa    -0.809878        -2.43686        0.473289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00470706     iterations=    10 aa      1.37013        0.304042         1.77518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81730116     iterations=    12 aa     0.916285        -1.14171       -0.360324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81566121     iterations=     8 aa     0.498152       -0.182188        -2.80260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41313797     iterations=    12 aa     -1.18473        -2.14170        -1.38450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23926743     iterations=    16 aa     -2.20304        0.541537        0.350954    
guidesymopt> BEST orientation guidesym value     -20.61254870     for aa    -0.3420853023        -2.392577927       -0.8978000358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3432817     RMS=    0.7150564156E-02
guidesymcheck> mean and sd:         0.4548031917        0.3598345284 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4729295116        0.3958562770 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22432 E=    -119.925512083163     steps=  132 RMS= 0.76351E-02 Markov E=    -120.343281664532     t=     1373.6
guidesymopt> initial guidesym value for identity orientation=    -19.48746805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99712514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67719977     iterations=     9 aa     -1.54730       -0.701801        0.357923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91892201     iterations=    10 aa    -0.750633        -1.52938       -0.527539    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.07803205     iterations=    14 aa    -0.326234         1.21034         1.84261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99712514     iterations=     7 aa     0.209149        0.696800         1.18369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01849078     iterations=     7 aa     -2.31225       -0.726493        0.889933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01849078     iterations=     7 aa     0.637223       -0.632950       -0.392844    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.14589415     iterations=    10 aa    -0.671948       -0.154889       -0.244897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67719977     iterations=     8 aa    -0.683253         2.12301        -1.97108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76474044     iterations=     7 aa     0.988917         1.36404         2.29340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95733832     iterations=     8 aa    -0.588908         1.93443        0.743682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80527196     iterations=    13 aa     -1.82566       -0.829242         1.60582    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.14589415     iterations=    17 aa    -0.694556       -0.519670E-01   -0.536362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64787695     iterations=     7 aa      1.08994         1.27323        0.312711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02073037     iterations=     7 aa     0.874625        0.315679        -1.04353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84411879     iterations=     8 aa     -1.13289        -1.99511       -0.734644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96983321     iterations=     9 aa    -0.863913E-01     1.51566       -0.116680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95733832     iterations=    14 aa      1.36156         1.46267       -0.621965    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.30592918     iterations=    14 aa    -0.274579         1.12236       -0.941043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02073037     iterations=    17 aa     0.428676        0.777842        0.299550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99712514     iterations=    16 aa    -0.327773        -2.56043        0.646929    
guidesymopt> BEST orientation guidesym value     -20.30592918     for aa    -0.2745789233         1.122362264       -0.9410431167     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9255121     RMS=    0.7635120322E-02
guidesymcheck> mean and sd:         0.5151603989        0.4182065650 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8826380911        1.8826380911       -3.4210821363
      50        1.9069649386        1.9069649386       -2.8488630294
guidesymcheck> suggest replacing atom       50 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22433 E=     -119.4465867338 steps=  129 RMS= 0.67839E-02                               t=     1373.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22434 E=     -120.4225270960 steps=  117 RMS= 0.69034E-02                               t=     1373.8
guidesymcheck> mean and sd:         0.5034108831        0.4101559644 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.0366555277        3.6775948083       -2.9750987318
guidesymcheck> new minimum improves the energy from     -119.9255121     to     -120.4225271    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22435 E=    -120.421422719282     steps=   86 RMS= 0.76147E-02 Markov E=    -120.422527096006     t=     1373.8
guidesymopt> initial guidesym value for identity orientation=    -20.18155584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76808981    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74476754     iterations=     9 aa     -2.47729         1.14497         1.47344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60972474     iterations=     7 aa      1.61464         2.33940         1.13243    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48988207     iterations=     6 aa      1.78378       -0.506220        -2.19008    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10718644     iterations=     9 aa      2.34045        0.370902        0.973753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29204029     iterations=    12 aa     -1.03774        -2.08358       -0.600949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50867077     iterations=    13 aa     0.810382         1.34778         1.32753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21141134     iterations=     8 aa     0.976109       -0.278184       -0.195755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48458814     iterations=     9 aa     -1.06411         1.24553         2.07572    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80985992     iterations=     8 aa    -0.606752        0.959540        -2.81930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46279460     iterations=     8 aa      1.78204        0.913656        0.622394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45251172     iterations=    13 aa     0.701787        -1.03822       -0.976762    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10718644     iterations=    13 aa      2.31791        0.816543         1.13632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80985992     iterations=    15 aa     0.224256         2.57090        0.858868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54593797     iterations=    18 aa     0.663000        0.856810        0.630558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78227925     iterations=    12 aa    -0.738108       -0.604384       -0.412210E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50708358     iterations=    12 aa      1.37036       -0.350698        -1.71057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48130182     iterations=    17 aa      1.10390       -0.738686       -0.957057E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80985992     iterations=    12 aa    -0.746790        0.628866        -2.27066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85901507     iterations=    13 aa      1.74297        0.641705        -1.87049    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10718644     iterations=    12 aa    -0.380482E-01     1.06129        -1.43945    
guidesymopt> BEST orientation guidesym value     -21.10718644     for aa      2.317909289        0.8165426303         1.136319009     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4214227     RMS=    0.7614716132E-02
guidesymcheck> mean and sd:         0.4350550534        0.3212993720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4388016572        1.4388016572       -3.4686350100
guidesymcheck> mean and sd:         0.4526278033        0.3360978025 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22436 E=    -120.504739841263     steps=   75 RMS= 0.75444E-02 Markov E=    -120.421422719282     t=     1373.9
guidesymopt> initial guidesym value for identity orientation=    -20.17724554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47519891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91435978     iterations=    15 aa    -0.960053         1.86895       -0.522170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24200160     iterations=     7 aa    -0.227085         2.62102        -1.05147    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04062865     iterations=    12 aa    -0.959073       -0.848522         2.60166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88569155     iterations=    12 aa      2.11173       -0.384771         1.91420    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04062865     iterations=    10 aa      1.51288        -1.64782       -0.126515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91435978     iterations=    18 aa     -1.13712         1.74546       -0.397885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57563167     iterations=    17 aa      1.49452       -0.189894       -0.480339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88569155     iterations=     7 aa    -0.647777E-01    -1.66490       -0.858851E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59514045     iterations=     7 aa    -0.447533        -1.12868        -1.60202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73891093     iterations=    12 aa      2.12976        -1.38343        -1.27345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69817620     iterations=     9 aa      2.39343       -0.888415        -1.35936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88569155     iterations=    10 aa    -0.862753         1.28339        0.923256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73891093     iterations=    12 aa    -0.720127         1.53333        -3.11648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14499086     iterations=     9 aa    -0.993757         2.29957        -1.38401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73891093     iterations=    13 aa     0.853875        -3.02913        -1.53796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36234513     iterations=     8 aa      1.20260       -0.818651        0.330744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26630760     iterations=    11 aa      1.68634        0.989699         1.10847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56871479     iterations=    14 aa    -0.783299        -2.09081        0.557623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51500789     iterations=    12 aa      1.46308        0.541214E-01    0.656525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91435978     iterations=    14 aa     0.927815         1.43566         2.83048    
guidesymopt> BEST orientation guidesym value     -21.04062865     for aa      1.512881365        -1.647820056       -0.1265146601     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5047398     RMS=    0.7544361428E-02
guidesymcheck> mean and sd:         0.4289141413        0.2929231066 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241287153        0.2759960778 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22437 E=    -119.405978312254     steps=   97 RMS= 0.70324E-02 Markov E=    -120.504739841263     t=     1374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22438 E=    -119.465958945627     steps=   93 RMS= 0.69701E-02 Markov E=    -120.504739841263     t=     1374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22439 E=    -120.747470979482     steps=   99 RMS= 0.70493E-02 Markov E=    -120.504739841263     t=     1374.1
guidesymopt> initial guidesym value for identity orientation=    -20.18919059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80144792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22980607     iterations=     7 aa    -0.436682        -2.42926       -0.976119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80144792     iterations=    11 aa      1.16139         1.88666        0.330028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58225578     iterations=    18 aa    -0.459562       -0.457933       -0.544458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67550171     iterations=    18 aa     0.731811        -2.38485         1.13130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34061389     iterations=    20 aa    -0.465104         1.88866        -1.37311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67550171     iterations=    14 aa     0.576565E-01     1.02457         1.39493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57117637     iterations=     8 aa     0.511795E-01    -2.03406        0.919165    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80144792     iterations=    12 aa      2.33594       -0.670882        -1.04842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71193625     iterations=    14 aa    -0.310317         2.14939       -0.877281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53012107     iterations=     7 aa    -0.235785         2.00847        -2.21249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24052473     iterations=     8 aa    -0.245616         1.86404         1.18856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72703397     iterations=     6 aa      1.79416        0.538713        -1.98176    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22980607     iterations=    10 aa      2.41084        0.236233        0.883889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37811815     iterations=    14 aa     0.275604       -0.880977E-01    -1.54598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58225578     iterations=    11 aa    -0.848143        0.289737        -2.66086    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22980607     iterations=     7 aa      1.43844        -1.73443       -0.113882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72703397     iterations=    12 aa    -0.427765         1.42823        0.455365    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22980607     iterations=    15 aa      2.41545        0.553917        0.994053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40062748     iterations=    13 aa     0.718810         1.04739        -1.85312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45306864     iterations=    13 aa      2.47630        -1.70315       -0.294458    
guidesymopt> BEST orientation guidesym value     -21.22980607     for aa      1.438441591        -1.734431150       -0.1138818942     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7474710     RMS=    0.7049322232E-02
guidesymcheck> mean and sd:         0.3983368524        0.3032281914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4051382959        1.4051382959       -3.8160817232
guidesymcheck> mean and sd:         0.4021969890        0.3156581999 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.3879276865        2.4173303991       -3.1777771885
      30        1.4702863170        2.8754246130       -3.8160817232
guidesymcheck> suggest replacing atom       30 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22440 E=     -120.0346118192 steps=   67 RMS= 0.79565E-02                               t=     1374.2
guidesymcheck> suggest replacing atom       15 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22441 E=     -119.6483254322 steps=   54 RMS= 0.62208E-02                               t=     1374.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22442 E=    -120.201325817178     steps=  145 RMS= 0.77227E-02 Markov E=    -120.747470979482     t=     1374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22443 E=    -120.017959181114     steps=   85 RMS= 0.78247E-02 Markov E=    -120.747470979482     t=     1374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22444 E=    -120.205311881500     steps=  109 RMS= 0.63348E-02 Markov E=    -120.747470979482     t=     1374.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22445 E=    -119.708416940727     steps=   80 RMS= 0.79135E-02 Markov E=    -120.747470979482     t=     1374.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22446 E=    -120.055136791486     steps=  107 RMS= 0.77652E-02 Markov E=    -120.747470979482     t=     1374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22447 E=    -120.520696929218     steps=   61 RMS= 0.57548E-02 Markov E=    -120.747470979482     t=     1374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22448 E=    -118.509750158072     steps=   91 RMS= 0.78155E-02 Markov E=    -120.747470979482     t=     1374.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22449 E=    -120.027208168693     steps=  159 RMS= 0.79771E-02 Markov E=    -120.747470979482     t=     1374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22450 E=    -119.906917865334     steps=   86 RMS= 0.65201E-02 Markov E=    -120.747470979482     t=     1374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22451 E=    -120.190249334177     steps=   70 RMS= 0.78006E-02 Markov E=    -120.747470979482     t=     1374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22452 E=    -120.712169035320     steps=   83 RMS= 0.79616E-02 Markov E=    -120.747470979482     t=     1374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22453 E=    -119.124737838252     steps=   84 RMS= 0.64125E-02 Markov E=    -120.747470979482     t=     1374.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22454 E=    -119.942613958303     steps=  108 RMS= 0.56454E-02 Markov E=    -120.747470979482     t=     1374.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22455 E=    -119.228011017151     steps=  108 RMS= 0.73794E-02 Markov E=    -120.747470979482     t=     1375.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22456 E=    -118.584558117109     steps=  140 RMS= 0.59655E-02 Markov E=    -120.747470979482     t=     1375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22457 E=    -120.548231679922     steps=   63 RMS= 0.76086E-02 Markov E=    -120.747470979482     t=     1375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22458 E=    -120.718543034979     steps=  104 RMS= 0.59787E-02 Markov E=    -120.747470979482     t=     1375.2
guidesymopt> initial guidesym value for identity orientation=    -20.41292953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48957419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69726337     iterations=    10 aa     0.144265        -1.63962        0.274532    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43942872     iterations=    12 aa     0.584854         1.00671        -2.42722    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69726337     iterations=     9 aa     -1.68289       -0.844831        -1.49313    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43942872     iterations=    11 aa    -0.983223       -0.116710         1.65854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87812931     iterations=    20 aa     -1.72524         1.12042        0.168953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87812931     iterations=    14 aa      1.04811         1.27036         2.71987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98861299     iterations=    19 aa      2.32169        0.261080       -0.700951    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48223482     iterations=    10 aa    -0.521222E-01   -0.627438        0.984391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99404915     iterations=    13 aa     -1.44825        -1.73823        0.136410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48957419     iterations=    24 aa     0.138746E-01    0.998930E-01     2.16253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98861299     iterations=    10 aa     0.463874        -1.05232         2.21239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46359910     iterations=    12 aa     -2.01781        -1.61037         1.17315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56898487     iterations=    20 aa     -1.41465       -0.392427        0.321103    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.43942872     iterations=     9 aa    -0.557104        0.670705       -0.192807    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43942872     iterations=    20 aa     -1.00059       -0.536866         2.33048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98861299     iterations=    12 aa    -0.842121       -0.378249       -0.659979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47947580     iterations=    11 aa     -1.08652        -2.43009         1.61634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99404915     iterations=    13 aa     0.791731        0.412569       -0.500042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84355651     iterations=    16 aa      1.03624         1.80680        0.188130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99404915     iterations=    10 aa      1.00813       -0.304751        -1.92448    
guidesymopt> BEST orientation guidesym value     -21.43942872     for aa     -1.000594286       -0.5368661904         2.330479449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7185430     RMS=    0.5978675734E-02
guidesymcheck> mean and sd:         0.3681686075        0.2688796129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.2416763423        1.2416763423       -3.8372396115
guidesymcheck> mean and sd:         0.3937872243        0.3300493201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5013458359        2.4932210317       -3.6458028533
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22459 E=    -120.068604284290     steps=   91 RMS= 0.63073E-02 Markov E=    -120.718543034979     t=     1375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22460 E=    -120.284001416408     steps=   70 RMS= 0.67158E-02 Markov E=    -120.718543034979     t=     1375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22461 E=    -120.544014746381     steps=   80 RMS= 0.66518E-02 Markov E=    -120.718543034979     t=     1375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22462 E=    -119.024730163451     steps=   94 RMS= 0.43249E-02 Markov E=    -120.718543034979     t=     1375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22463 E=    -119.721561167655     steps=   71 RMS= 0.72785E-02 Markov E=    -120.718543034979     t=     1375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22464 E=    -119.987655299428     steps=  121 RMS= 0.59204E-02 Markov E=    -120.718543034979     t=     1375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22465 E=    -119.844010226769     steps=  109 RMS= 0.78652E-02 Markov E=    -120.718543034979     t=     1375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22466 E=    -119.527899560282     steps=  124 RMS= 0.75642E-02 Markov E=    -120.718543034979     t=     1375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22467 E=    -120.719173278188     steps=   57 RMS= 0.72730E-02 Markov E=    -120.718543034979     t=     1375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22468 E=    -120.178507708086     steps=  120 RMS= 0.56461E-02 Markov E=    -120.719173278188     t=     1375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22469 E=    -120.156487371622     steps=   75 RMS= 0.69977E-02 Markov E=    -120.719173278188     t=     1375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22470 E=    -120.511570222169     steps=  104 RMS= 0.62208E-02 Markov E=    -120.719173278188     t=     1375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22471 E=    -119.747274949174     steps=   80 RMS= 0.72603E-02 Markov E=    -120.719173278188     t=     1375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22472 E=    -120.766236777658     steps=   56 RMS= 0.64630E-02 Markov E=    -120.719173278188     t=     1376.0
guidesymopt> initial guidesym value for identity orientation=    -20.30215875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35524497    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67578690     iterations=     9 aa     0.753973E-01     1.49284        0.344424E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67578690     iterations=    13 aa      1.52209        0.814301        -1.57535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37936554     iterations=     8 aa     0.726201       -0.894367        -1.03219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43639239     iterations=    12 aa    -0.412070        -1.80825         1.97546    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83873203     iterations=    13 aa     0.340511         1.00211        0.718643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37596234     iterations=    15 aa     0.172612       -0.211293        -1.52110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53339487     iterations=    10 aa     0.554447         2.96805        0.212787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46091898     iterations=     8 aa     -1.77073       -0.758940        -2.01353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43639239     iterations=    13 aa      1.67563        0.728217E-01   -0.374509E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35477768     iterations=    15 aa      1.42574        0.686825        -2.32187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80759880     iterations=    15 aa     0.899400        -1.01057        -2.84421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69101004     iterations=    10 aa     0.905540       -0.646931        0.175101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26632971     iterations=    13 aa     -1.51372         1.63567        0.514837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69101004     iterations=     7 aa      1.48140         2.10998        -1.59170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27832112     iterations=    16 aa     0.717295         2.19155        -1.96988    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83873203     iterations=    18 aa     -2.31280        0.259849        -1.08219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43639239     iterations=    10 aa    -0.173300        -1.95016         2.15107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67578690     iterations=    12 aa      1.79930       -0.866277         1.72055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77573689     iterations=     9 aa    -0.941938       -0.149971        -1.19182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80759880     iterations=    24 aa     -1.90874        -1.20970       -0.178443    
guidesymopt> BEST orientation guidesym value     -20.83873203     for aa     -2.312797136        0.2598489500        -1.082192495     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7662368     RMS=    0.6462981591E-02
guidesymcheck> mean and sd:         0.4708955063        0.3390696807 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4614520514        0.3309418765 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22473 E=    -120.106842386633     steps=  108 RMS= 0.53088E-02 Markov E=    -120.766236777658     t=     1376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22474 E=    -120.766139343139     steps=   74 RMS= 0.63820E-02 Markov E=    -120.766236777658     t=     1376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22475 E=    -119.250161730262     steps=  105 RMS= 0.59376E-02 Markov E=    -120.766139343139     t=     1376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22476 E=    -119.707219703850     steps=   74 RMS= 0.60317E-02 Markov E=    -120.766139343139     t=     1376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22477 E=    -120.360803953848     steps=   95 RMS= 0.78295E-02 Markov E=    -120.766139343139     t=     1376.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22478 E=    -120.716387994226     steps=   62 RMS= 0.67742E-02 Markov E=    -120.766139343139     t=     1376.3
guidesymopt> initial guidesym value for identity orientation=    -20.40521679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23084143    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42689834     iterations=    12 aa    -0.860736        -1.11305         3.03396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79854973     iterations=    15 aa     -1.98236         1.70618        -1.83508    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07592193     iterations=    13 aa     0.137798        -1.13123        -1.22025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23084143     iterations=    14 aa     -2.44146        0.645244       -0.984112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07592193     iterations=    18 aa      1.09756       -0.211132         1.04540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62800230     iterations=    13 aa     0.999639        -1.49330         1.11467    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42689834     iterations=    10 aa      2.23284         1.54228         1.22663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62800230     iterations=    10 aa      1.44501        0.806663        -1.42697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66293337     iterations=     8 aa    -0.134481       -0.118821        0.625157E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46334469     iterations=    10 aa     -1.30248       -0.475999         1.00564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07592193     iterations=    20 aa      1.21258        0.570060         2.13770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49863720     iterations=    10 aa      1.03099       -0.411258         1.47222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62800230     iterations=    21 aa     -2.29790        0.386084        -2.11658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14893370     iterations=    14 aa     -1.18032         2.25824         1.24209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64715820     iterations=    14 aa     0.873331       -0.275811E-01     1.28634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14893370     iterations=    15 aa    -0.556467       -0.778198        0.238269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14893370     iterations=     9 aa    -0.876089       -0.426995       -0.677239    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42689834     iterations=    16 aa     0.146726        -2.39531       -0.745516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07592193     iterations=    20 aa     0.169801        -1.11986        -1.16831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07592193     iterations=    10 aa     -2.19496        -1.10154         1.36019    
guidesymopt> BEST orientation guidesym value     -21.42689834     for aa     0.1467256731        -2.395309097       -0.7455162960     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7163880     RMS=    0.6774201184E-02
guidesymcheck> mean and sd:         0.3973964240        0.3247699995 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3797250769        0.2788069751 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22479 E=    -119.769225527760     steps=   90 RMS= 0.75978E-02 Markov E=    -120.716387994226     t=     1376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22480 E=    -119.402165351291     steps=  103 RMS= 0.58645E-02 Markov E=    -120.716387994226     t=     1376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22481 E=    -120.592045529861     steps=  103 RMS= 0.57405E-02 Markov E=    -120.716387994226     t=     1376.5
guidesymopt> initial guidesym value for identity orientation=    -20.35865630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12062696    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30605125     iterations=    14 aa    -0.495057        0.737606       -0.281506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09980384     iterations=    10 aa     -2.43320        0.673400E-01   -0.814942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59743511     iterations=    12 aa      1.34089       -0.928849         1.29655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12062696     iterations=    10 aa      1.03541       -0.284999        0.834562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45641995     iterations=    11 aa     -1.68666        0.355343E-01     2.32876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09980384     iterations=    13 aa     0.253515        0.854441        0.915015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59743511     iterations=    17 aa     0.647402         1.59515       -0.803289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09980384     iterations=    11 aa     -2.42453        0.377068E-02   -0.791725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69264518     iterations=    15 aa    -0.724791       -0.241238         2.44416    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30605125     iterations=    13 aa    -0.255554        -2.40524       -0.859498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12062696     iterations=    10 aa     0.875490E-01    -1.13536        -1.37809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73796813     iterations=     8 aa     -2.13369         1.03136        -1.60755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42642616     iterations=    14 aa     0.132121       -0.375928E-01   -0.902389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22465943     iterations=    10 aa      1.61092         1.49450       -0.704098E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12062696     iterations=    19 aa     0.436206       -0.974932       -0.762826    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30605125     iterations=     7 aa      2.32109         1.34855         1.24280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54404800     iterations=     8 aa      1.56220        0.186385       -0.459852E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26462619     iterations=    21 aa     -1.61923       -0.954715        0.456778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42642616     iterations=     8 aa     0.281740E-01    0.171101         2.46130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09980384     iterations=    21 aa     -2.32549         1.32963        -1.18474    
guidesymopt> BEST orientation guidesym value     -21.30605125     for aa    -0.2555540055        -2.405240815       -0.8594978850     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5920455     RMS=    0.5740507290E-02
guidesymcheck> mean and sd:         0.4141845054        0.3481675525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8947861907        1.8947861907       -3.5041861199
guidesymcheck> mean and sd:         0.3910357265        0.2905861675 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22482 E=    -119.959940670298     steps=  131 RMS= 0.77155E-02 Markov E=    -120.592045529861     t=     1376.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22483 E=    -120.591842166653     steps=   70 RMS= 0.67099E-02 Markov E=    -120.592045529861     t=     1376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22484 E=    -120.591157092198     steps=   82 RMS= 0.73381E-02 Markov E=    -120.591842166653     t=     1376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22485 E=    -119.166046858185     steps=  108 RMS= 0.68538E-02 Markov E=    -120.591157092198     t=     1376.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22486 E=    -120.030214561650     steps=  108 RMS= 0.63202E-02 Markov E=    -120.591157092198     t=     1376.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22487 E=    -120.693306856824     steps=   53 RMS= 0.76243E-02 Markov E=    -120.591157092198     t=     1376.9
guidesymopt> initial guidesym value for identity orientation=    -20.44458601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09916465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23040883     iterations=    10 aa    -0.766901       -0.592476       -0.343838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35505769     iterations=    11 aa    -0.377796        -2.41421       -0.931500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23040883     iterations=    25 aa      2.31540        0.140238       -0.856696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25379767     iterations=     8 aa     0.853187       -0.347868E-01    -2.70494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64393283     iterations=    12 aa     0.152537         2.22705         1.94451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09916465     iterations=    16 aa    -0.759169         2.02971       -0.576044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48573111     iterations=    10 aa      2.14757         2.02307        0.115694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32948999     iterations=     8 aa      1.44080        -1.14491        -1.95172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48573111     iterations=    11 aa      2.79887        -1.02449       -0.200336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09916465     iterations=    12 aa    -0.437999        -1.21686        -2.12449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.23040883     iterations=     9 aa      2.37771       -0.284024        -1.02844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02998157     iterations=    10 aa     0.747122        0.318636       -0.429110    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35505769     iterations=    12 aa    -0.916254        0.210960         1.07239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51607135     iterations=    14 aa     -1.76620       -0.789815        -1.97384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09916465     iterations=    10 aa    -0.518887         2.13567       -0.710976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23040883     iterations=    13 aa     -1.02902       -0.154047        -1.27517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52270023     iterations=     9 aa     0.361457        -1.85824        0.726703E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50123163     iterations=     7 aa     0.251293E-01    0.708519E-01    0.957187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64393283     iterations=     9 aa     -1.15362        -1.00810         1.05316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09916465     iterations=    10 aa     0.618403         2.32602        -1.21772    
guidesymopt> BEST orientation guidesym value     -21.35505769     for aa    -0.3777964670        -2.414211780       -0.9314999414     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6933069     RMS=    0.7624316831E-02
guidesymcheck> mean and sd:         0.4111833355        0.3348433927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7130443519        1.7130443519       -3.5780295076
guidesymcheck> mean and sd:         0.3822969618        0.2624609648 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22488 E=    -120.103449170890     steps=   81 RMS= 0.68080E-02 Markov E=    -120.693306856824     t=     1377.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22489 E=    -119.344053621969     steps=   95 RMS= 0.65749E-02 Markov E=    -120.693306856824     t=     1377.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22490 E=    -119.745218838588     steps=   77 RMS= 0.59990E-02 Markov E=    -120.693306856824     t=     1377.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22491 E=    -119.848397340917     steps=  100 RMS= 0.72649E-02 Markov E=    -120.693306856824     t=     1377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22492 E=    -119.448344788669     steps=   77 RMS= 0.78241E-02 Markov E=    -120.693306856824     t=     1377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22493 E=    -119.455133671501     steps=   80 RMS= 0.66763E-02 Markov E=    -120.693306856824     t=     1377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22494 E=    -119.875375719952     steps=   98 RMS= 0.70237E-02 Markov E=    -120.693306856824     t=     1377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22495 E=    -120.692138276237     steps=   58 RMS= 0.71318E-02 Markov E=    -120.693306856824     t=     1377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22496 E=    -120.051854692377     steps=   93 RMS= 0.53970E-02 Markov E=    -120.692138276237     t=     1377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22497 E=    -120.297299856939     steps=   87 RMS= 0.60037E-02 Markov E=    -120.692138276237     t=     1377.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22498 E=    -120.707552496887     steps=   57 RMS= 0.64719E-02 Markov E=    -120.692138276237     t=     1377.4
guidesymopt> initial guidesym value for identity orientation=    -20.47171955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12675853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50406257     iterations=    18 aa     -1.05722        -1.42216       -0.686958    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12675853     iterations=    16 aa    -0.235895         2.26711       -0.858589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81154853     iterations=     8 aa      1.38924        -2.19322       -0.766306E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81154853     iterations=     8 aa      2.21307        -1.39257        0.244230    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29332211     iterations=    11 aa      2.36670       -0.357111E-01    0.828825    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29332211     iterations=     8 aa      1.73665        -1.39682        0.139291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13928920     iterations=    30 aa     0.591596        -1.07759         2.18423    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49217702     iterations=    32 aa      2.10517        0.130310         2.01471    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29332211     iterations=    16 aa    -0.463369        0.800527       -0.448780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03330752     iterations=    16 aa      1.07205       -0.435540        -2.27309    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29332211     iterations=    11 aa      1.49674        -1.64670       -0.314496E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22628071     iterations=     9 aa      1.51880        0.150297E-01    -2.50468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56205872     iterations=    13 aa     -2.92762         1.45275        0.249438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39072279     iterations=    12 aa    -0.935928       -0.645055        -2.33281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27387533     iterations=    14 aa     0.858546        0.366756E-01    -2.55972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13928920     iterations=     7 aa     -2.15443         1.77957         1.47126    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81154853     iterations=    16 aa      2.75963        0.334048        0.665496    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29332211     iterations=    21 aa      1.85457        -1.24755        0.232260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63738221     iterations=     8 aa     -1.78761       -0.990836         1.25523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36730743     iterations=    17 aa     0.220693        -1.69661        -1.05735    
guidesymopt> BEST orientation guidesym value     -21.29332211     for aa      1.854570134        -1.247554884        0.2322596272     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7075525     RMS=    0.6471909509E-02
guidesymcheck> mean and sd:         0.4176582628        0.3399040486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8924879066        1.8924879066       -3.5142731620
guidesymcheck> mean and sd:         0.3890807875        0.2597053101 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22499 E=    -120.707055191082     steps=   61 RMS= 0.58529E-02 Markov E=    -120.707552496887     t=     1377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22500 E=    -120.827559168184     steps=  112 RMS= 0.60088E-02 Markov E=    -120.707055191082     t=     1377.6
guidesymopt> initial guidesym value for identity orientation=    -20.41205239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10751815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87454724     iterations=    10 aa    -0.544306         1.02110         2.70315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87454724     iterations=    10 aa     0.457332        0.685086        0.723573    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77273248     iterations=    11 aa      2.76785        0.584559        0.687005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97869647     iterations=    19 aa     0.384377         1.01767        0.783952    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14497210     iterations=    18 aa    -0.727869       -0.631752       -0.246945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42316818     iterations=     9 aa     0.198963        -1.86957       -0.579043E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77273248     iterations=    22 aa    -0.187059        0.502962       -0.601534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97869647     iterations=    14 aa     0.163874        -2.25747         1.00777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77273248     iterations=    11 aa     -1.45740        -2.46299       -0.721053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97869647     iterations=    11 aa    -0.674530        -2.02766        0.569409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87454724     iterations=     7 aa     0.870152       -0.401943        -1.93329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38391861     iterations=     8 aa     -1.52340        -2.58781        0.453847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58748095     iterations=     7 aa     0.830845        -1.59619        0.972259    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23300619     iterations=    18 aa    -0.491422        0.805548       -0.343361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39502462     iterations=    11 aa    -0.530096         1.49838       -0.744180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34431760     iterations=    15 aa    -0.694069       -0.124573       -0.527046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45838705     iterations=     9 aa     0.251891E-01    0.739475E-01    0.351512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36387236     iterations=     9 aa    -0.214284       -0.201858        -2.01232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10751815     iterations=    12 aa     0.327753         2.35519        -1.09172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87454724     iterations=     8 aa     0.829825        0.961111E-01   -0.913190    
guidesymopt> BEST orientation guidesym value     -21.23300619     for aa    -0.4914219101        0.8055478890       -0.3433605218     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8275592     RMS=    0.6008817748E-02
guidesymcheck> mean and sd:         0.4177250157        0.3086958334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4470882586        1.4470882586       -3.3852989485
guidesymcheck> mean and sd:         0.4295966973        0.3637967694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.1941601227        2.8047755378       -3.4933683940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22501 E=    -120.330526542922     steps=   82 RMS= 0.72744E-02 Markov E=    -120.827559168184     t=     1377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22502 E=    -120.142294140662     steps=   64 RMS= 0.78556E-02 Markov E=    -120.827559168184     t=     1377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22503 E=    -119.688121815554     steps=   68 RMS= 0.60094E-02 Markov E=    -120.827559168184     t=     1377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22504 E=    -120.356749154899     steps=  200 RMS= 0.59016E-02 Markov E=    -120.827559168184     t=     1377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22505 E=    -120.827153661694     steps=  107 RMS= 0.71381E-02 Markov E=    -120.827559168184     t=     1377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22506 E=    -120.827171965793     steps=   86 RMS= 0.61497E-02 Markov E=    -120.827153661694     t=     1378.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22507 E=    -120.827458318472     steps=   65 RMS= 0.51043E-02 Markov E=    -120.827171965793     t=     1378.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22508 E=    -119.882915267216     steps=   82 RMS= 0.57887E-02 Markov E=    -120.827458318472     t=     1378.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22509 E=    -119.494908707933     steps=  173 RMS= 0.58916E-02 Markov E=    -120.827458318472     t=     1378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22510 E=    -120.682622555385     steps=   74 RMS= 0.61189E-02 Markov E=    -120.827458318472     t=     1378.2
guidesymopt> initial guidesym value for identity orientation=    -20.38685487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07682240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25219145     iterations=    12 aa    -0.488947         1.06811        -2.49319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47200957     iterations=     8 aa     0.927492E-01   -0.237709E-01    -1.75895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36917149     iterations=    10 aa     0.258113        0.134688        -1.40066    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07682240     iterations=    13 aa     0.205210        -1.10328        -1.22885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00680050     iterations=    15 aa     0.903603        0.265192        -1.03290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00680050     iterations=    17 aa    -0.976908        -2.04100        0.304106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54735635     iterations=    10 aa      2.06378         2.05077        0.174271E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23225510     iterations=    19 aa    -0.748141       -0.584919       -0.305570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07682240     iterations=     8 aa     0.207565        -1.10229        -1.22489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00680050     iterations=    12 aa     -1.55364         2.68699        -1.41853    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31560491     iterations=    11 aa     0.615657         1.02785        -2.31151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55568489     iterations=    17 aa      1.42444        -1.28396         1.46786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27183190     iterations=    11 aa     -1.88478       -0.152998        0.314368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00680050     iterations=    11 aa      1.05919       -0.598078        -2.47039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49239683     iterations=     5 aa      1.62849       -0.613241         1.69402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27215828     iterations=    15 aa    -0.123712         1.74276         2.31579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00680050     iterations=    10 aa     0.513695        0.737434        0.225843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96883297     iterations=    10 aa     -2.24271        0.913909        -1.27072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96883297     iterations=    17 aa     -2.06785       -0.600545       -0.574668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07682240     iterations=     8 aa     0.939335         1.37485         2.87882    
guidesymopt> BEST orientation guidesym value     -21.31560491     for aa     0.6156572486         1.027849036        -2.311508078     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6826226     RMS=    0.6118898353E-02
guidesymcheck> mean and sd:         0.3956473884        0.2954147467 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3792432382        1.3792432382       -3.3144041294
guidesymcheck> mean and sd:         0.4127906234        0.3489333274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9317383066        2.5066585538       -3.5215867673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22511 E=    -118.870497767064     steps=   66 RMS= 0.70480E-02 Markov E=    -120.682622555385     t=     1378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22512 E=    -120.058973087485     steps=   82 RMS= 0.57677E-02 Markov E=    -120.682622555385     t=     1378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22513 E=    -120.340154270009     steps=  103 RMS= 0.69391E-02 Markov E=    -120.682622555385     t=     1378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22514 E=    -120.013411732114     steps=   98 RMS= 0.78927E-02 Markov E=    -120.682622555385     t=     1378.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22515 E=    -118.503411491823     steps=   85 RMS= 0.50205E-02 Markov E=    -120.682622555385     t=     1378.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22516 E=    -120.424353605266     steps=   59 RMS= 0.56669E-02 Markov E=    -120.682622555385     t=     1378.5
guidesymopt> initial guidesym value for identity orientation=    -20.45179870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31668844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69172918     iterations=    13 aa      1.52522       -0.758807       -0.868212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59922575     iterations=     8 aa     0.136704        0.721952E-02   -0.975205    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31668844     iterations=     9 aa    -0.410090E-01     2.32592        0.848321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52986049     iterations=    12 aa      1.01608        0.990014        -1.46427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00394383     iterations=    12 aa    -0.296019         2.22005       -0.852743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69172918     iterations=    14 aa    -0.428161E-01    -2.03260         2.13930    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31668844     iterations=    10 aa     -1.11448        0.373222        -2.05268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.26585023     iterations=    18 aa      1.33093        -2.28757         1.19007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65594086     iterations=    17 aa     -2.26187        -1.39656        0.909197    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47427372     iterations=    24 aa     0.661171         3.35334         1.34634    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.47427372     iterations=    12 aa     0.721079         1.00720        -2.46708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.26585023     iterations=    10 aa     0.152636        -2.41194        0.829183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76469446     iterations=     7 aa     -1.34510        -1.13015        -1.58883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.31668844     iterations=    13 aa    -0.931907       -0.331129       -0.857818    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47427372     iterations=    14 aa     0.460959        -2.24648       -0.573419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52986049     iterations=    12 aa      1.91622        0.178704E-01    -2.60017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00394383     iterations=     8 aa     0.734702         2.33444        -1.27756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32853975     iterations=    12 aa     0.248878        -1.26078        0.650031    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47427372     iterations=    10 aa      1.14827        -1.92075       -0.216183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00394383     iterations=    12 aa    -0.542676         2.13411       -0.725740    
guidesymopt> BEST orientation guidesym value     -21.47427372     for aa     0.6611710977         3.353339140         1.346335680     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4243536     RMS=    0.5666892937E-02
guidesymcheck> mean and sd:         0.3640094648        0.2779175037 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3607487642        0.2684801741 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4212015259        2.4259786625       -3.6650644196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22517 E=    -120.399297702043     steps=  105 RMS= 0.67831E-02 Markov E=    -120.424353605266     t=     1378.6
guidesymopt> initial guidesym value for identity orientation=    -20.51542306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59294960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12245821     iterations=    14 aa     0.666414        -2.43884         1.00371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85150853     iterations=    10 aa     -1.32210         1.65933       -0.216976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46060777     iterations=    13 aa    -0.103356       -0.873188        -2.25753    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12245821     iterations=    17 aa     0.867725        0.236102       -0.984595    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12245821     iterations=    11 aa    -0.240739        -2.37089        0.685523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69042849     iterations=    16 aa     0.701647         2.43140        -1.53114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85150853     iterations=    12 aa      1.17837         2.26409        -1.40045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54143044     iterations=    11 aa     0.894040        0.461086        -1.40954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70886282     iterations=     8 aa     0.464349         2.12174         1.76088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49364350     iterations=     8 aa     0.361965         1.49540         1.91287    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12245821     iterations=    10 aa     -2.31083       -0.471314       -0.602845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70886282     iterations=    19 aa    -0.749804        -1.45691         1.68032    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12245821     iterations=    22 aa     0.981719       -0.143332        -1.74223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54143044     iterations=    10 aa      1.95841        -1.65252         1.17886    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12245821     iterations=    10 aa     0.859475        0.253605       -0.945005    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32072799     iterations=    14 aa     0.562062         1.05474        -2.29021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55862294     iterations=     7 aa      2.32511       -0.259114         1.57165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61640228     iterations=     8 aa     0.447937         1.41867       -0.262491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12245821     iterations=    15 aa     0.866174        0.239443       -0.977075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23486782     iterations=    22 aa    -0.475994       -0.833219        0.450751    
guidesymopt> BEST orientation guidesym value     -21.32072799     for aa     0.5620616751         1.054742970        -2.290205427     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3992977     RMS=    0.6783130454E-02
guidesymcheck> mean and sd:         0.3570126754        0.2471746972 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3128158693        1.3128158693       -3.1720667416
guidesymcheck> mean and sd:         0.3949437419        0.3061524487 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22518 E=    -120.257150839936     steps=   79 RMS= 0.77074E-02 Markov E=    -120.399297702043     t=     1378.7
guidesymopt> initial guidesym value for identity orientation=    -20.51916404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62021920    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93765183     iterations=    17 aa    -0.947767         1.88949       -0.460736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64834668     iterations=    11 aa    -0.181585         2.98514        0.258716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59459677     iterations=    18 aa    -0.275383        -1.90633         2.13301    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18860314     iterations=    13 aa     0.920834       -0.977494         2.71436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64834668     iterations=    11 aa     -2.67104         1.72383        0.342843    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.50518811     iterations=    14 aa      1.16300        -1.89298       -0.266502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12476713     iterations=    10 aa     0.276969       -0.887586        0.760907    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93765183     iterations=    18 aa    -0.308471        -1.24251        -1.93377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11081141     iterations=     7 aa     -2.22996       -0.475110       -0.700552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62400877     iterations=     9 aa    -0.686382        -2.98673        0.484738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93765183     iterations=    15 aa     -2.17475        0.155629        0.777918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18860314     iterations=    16 aa      1.15475       -0.902814         2.95698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57388152     iterations=     7 aa      1.74085        0.708279        0.758322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49607055     iterations=    13 aa     -2.20868        -1.53500        0.889502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58802222     iterations=     9 aa     -1.32562        -1.17878        -1.05365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46585199     iterations=    10 aa     0.878744        -1.74425        0.277506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62021920     iterations=     7 aa    -0.403574        -3.04206        0.881474E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11081141     iterations=    11 aa      1.09797       -0.121105        -1.74618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57388152     iterations=     6 aa      1.55013        -1.01606       -0.600596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58802222     iterations=    10 aa    -0.600574         1.42180        0.863129    
guidesymopt> BEST orientation guidesym value     -21.50518811     for aa      1.162995366        -1.892983126       -0.2665016890     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2571508     RMS=    0.7707437937E-02
guidesymcheck> mean and sd:         0.3612746670        0.2820216959 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3159861542        0.1977707011 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22519 E=    -119.752571301278     steps=  127 RMS= 0.58557E-02 Markov E=    -120.257150839936     t=     1378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22520 E=    -119.538835880761     steps=  104 RMS= 0.73826E-02 Markov E=    -120.257150839936     t=     1378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22521 E=    -120.258059991091     steps=   63 RMS= 0.72512E-02 Markov E=    -120.257150839936     t=     1378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22522 E=    -119.593834605988     steps=  127 RMS= 0.57967E-02 Markov E=    -120.258059991091     t=     1378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22523 E=    -120.354317787762     steps=   79 RMS= 0.76317E-02 Markov E=    -120.258059991091     t=     1379.0
guidesymopt> initial guidesym value for identity orientation=    -20.53549256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15570225    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15570225     iterations=    14 aa     -2.40539         1.00339        -1.16282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63884692     iterations=    12 aa     -2.20650       -0.528114        -2.10593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36770280     iterations=    11 aa     0.740450       -0.497998         1.63368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60323519     iterations=    19 aa    -0.124257         1.50604        0.627494E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65920799     iterations=     9 aa      2.72446       -0.843788E-01    0.624451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91518726     iterations=    15 aa     -1.37410        -2.63419         1.61282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14517629     iterations=    10 aa     0.854069         2.04002        0.434909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76510160     iterations=     7 aa     0.990913         1.19998       -0.901567    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15570225     iterations=    10 aa     -2.08952       -0.947071       -0.431518    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65920799     iterations=     5 aa     0.269004        0.623345        -2.01369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59117997     iterations=     8 aa    -0.227561         1.20863        0.323072E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56385540     iterations=    18 aa    -0.130857        0.275305        -2.93640    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34630076     iterations=     8 aa    -0.787732        0.503973        0.367431    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34630076     iterations=    10 aa     -1.19137        -2.31020        -1.24818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49182437     iterations=     7 aa     0.250698       -0.136128         1.36959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56435437     iterations=    15 aa      1.24900       -0.147469        -2.45206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60323519     iterations=    18 aa      2.02854       -0.418713         1.89161    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34630076     iterations=    10 aa     0.940492        -2.03635       -0.407370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30388323     iterations=    11 aa      2.03864       -0.565685         1.00411    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34630076     iterations=    18 aa     -1.06811       -0.342429         1.97084    
guidesymopt> BEST orientation guidesym value     -21.34630076     for aa     -1.068110028       -0.3424291745         1.970844828     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3543178     RMS=    0.7631671479E-02
guidesymcheck> mean and sd:         0.3380529489        0.1976360819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        0.9597811415        0.9597811415       -2.9445222376
guidesymcheck> mean and sd:         0.3845710665        0.2819563557 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22524 E=    -120.726455606828     steps=   89 RMS= 0.67553E-02 Markov E=    -120.354317787762     t=     1379.1
guidesymopt> initial guidesym value for identity orientation=    -20.56517687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57238495    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18910563     iterations=    18 aa     -2.11473       -0.954885       -0.392905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19096342     iterations=     8 aa     0.482448        -1.11235         2.11077    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27228576     iterations=    10 aa    -0.573309E-01    0.967244        -1.39042    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27228576     iterations=    11 aa      1.02683        -2.03747       -0.361885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70142927     iterations=    10 aa     0.210606         1.48493       -0.503947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54691423     iterations=     7 aa     0.822543        0.636959         1.74787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19096342     iterations=     9 aa    -0.370433       -0.922683        0.692998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19096342     iterations=    12 aa    -0.944395         2.29654         1.19742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69342594     iterations=    12 aa      1.36338         2.26675        -1.95941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59706827     iterations=    21 aa      1.75412        0.417136        -1.84685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.23938228     iterations=    16 aa    -0.292458        0.905438        -1.31743    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27228576     iterations=    10 aa    -0.395986        0.812105       -0.660562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19096342     iterations=     8 aa    -0.315998       -0.950934        0.804511    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27228576     iterations=     6 aa      2.29776       -0.404910        0.614361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64784774     iterations=     8 aa     -2.85004        0.758737E-01    0.404992E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69579666     iterations=     9 aa    -0.319461        -1.84947         2.08486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88544213     iterations=     8 aa     -2.21306        0.845551E-01    0.836596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47812021     iterations=    11 aa    -0.611804        -2.33402         1.77771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70142927     iterations=    15 aa    -0.781098        -1.56949       -0.945867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.19096342     iterations=    14 aa    -0.170258        -1.01338         1.08589    
guidesymopt> BEST orientation guidesym value     -21.27228576     for aa      2.297764880       -0.4049096661        0.6143607784     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7264556     RMS=    0.6755314022E-02
guidesymcheck> mean and sd:         0.3973654897        0.2882043133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.3681699060        1.3681699060       -3.4985846564
guidesymcheck> mean and sd:         0.3566604890        0.2160254987 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22525 E=    -120.341594332167     steps=   88 RMS= 0.79588E-02 Markov E=    -120.726455606828     t=     1379.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22526 E=    -119.423101216946     steps=   91 RMS= 0.77091E-02 Markov E=    -120.726455606828     t=     1379.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22527 E=    -120.709699550921     steps=   55 RMS= 0.76420E-02 Markov E=    -120.726455606828     t=     1379.2
guidesymopt> initial guidesym value for identity orientation=    -20.47108458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47414267    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33947220     iterations=     9 aa     -1.00254       -0.102555         1.65383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.19755775     iterations=     8 aa     0.833331        0.283171       -0.887768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16235274     iterations=     8 aa      2.21894        0.499050       -0.634582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58935758     iterations=    10 aa    -0.532940       -0.977784        -2.54812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33947220     iterations=    11 aa     0.306660         1.02338        -1.97585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70060212     iterations=     8 aa     -2.04687       -0.590816        0.899955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52620096     iterations=    11 aa     -1.08504        0.723096       -0.627912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59398045     iterations=     8 aa    -0.616681        0.110654         1.57128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52620096     iterations=     7 aa      1.22175        -1.54860       -0.923056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48850523     iterations=     7 aa     0.958462E-01    0.922888        0.397059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16235274     iterations=    12 aa     -1.05044        0.236856E-01    -1.50980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37453629     iterations=    14 aa      2.31123        0.965578        -1.06345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57432460     iterations=    12 aa     0.222184        0.216507         1.65558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58935758     iterations=     5 aa     0.878528        0.642798         2.46473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48850523     iterations=     9 aa      1.25664       -0.170830        -2.51346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49870038     iterations=     7 aa    -0.898699        -1.78513       -0.797929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57432460     iterations=     9 aa     0.105766       -0.339543        -2.39630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70060212     iterations=    25 aa     0.190623        -1.30480        -1.72053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57432460     iterations=    15 aa     0.196105       -0.239135        -1.63410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38153041     iterations=     9 aa    -0.267928         1.59745        -1.03798    
guidesymopt> BEST orientation guidesym value     -21.33947220     for aa     0.3066595336         1.023382442        -1.975854647     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7096996     RMS=    0.7642043623E-02
guidesymcheck> mean and sd:         0.3603112262        0.2574780747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3830073482        1.3830073482       -3.1596409430
guidesymcheck> mean and sd:         0.3936598841        0.3130499360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4665959471        2.3134303357       -3.2983530897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22528 E=    -120.716666278412     steps=   66 RMS= 0.79940E-02 Markov E=    -120.709699550921     t=     1379.3
guidesymopt> initial guidesym value for identity orientation=    -20.49164463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49894715    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14251022     iterations=     9 aa    -0.752624        0.942733         2.63913    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21383686     iterations=     6 aa    -0.502382       -0.807663        0.394584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43948198     iterations=     8 aa      1.30029       -0.328893        -2.69452    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33978030     iterations=    11 aa    -0.898021        -2.37995        -1.10801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71617071     iterations=    14 aa     0.546465E-01   -0.257827         1.60715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71617071     iterations=     8 aa    -0.202387       -0.132745       -0.779216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52997029     iterations=    12 aa    -0.947564        0.959253        -1.00523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21383686     iterations=    17 aa    -0.408660       -0.869478        0.610580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14251022     iterations=    11 aa    -0.729600        0.947181         2.60928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33978030     iterations=     8 aa      2.40971        0.746515         1.07784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51493050     iterations=     6 aa      1.64766         1.06856        -1.66567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71617071     iterations=     5 aa     -2.66841         1.63808        0.370641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49894715     iterations=     8 aa     0.111225E-01    0.225690E-01   -0.423707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71617071     iterations=     9 aa     -3.08371        -1.25989        0.217705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81086213     iterations=    13 aa    -0.175922         2.21665       -0.878965    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33978030     iterations=    14 aa      2.42383        0.456757        0.985303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22653380     iterations=     9 aa    -0.579794       -0.966267E-01   -0.313870E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14251022     iterations=    12 aa     -2.32967       -0.454204       -0.618684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52997029     iterations=    13 aa      1.79342       -0.500650       -0.965605E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24360191     iterations=     8 aa    -0.748535       -0.766210        -2.15253    
guidesymopt> BEST orientation guidesym value     -21.33978030     for aa    -0.8980208653        -2.379952015        -1.108010531     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7166663     RMS=    0.7993998119E-02
guidesymcheck> mean and sd:         0.3939739486        0.3160947741 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5082374324        1.5082374324       -3.3091053695
guidesymcheck> mean and sd:         0.3594883472        0.2521594001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.2993999708        2.4159503749       -3.2053521814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22529 E=    -120.727025119836     steps=   73 RMS= 0.52555E-02 Markov E=    -120.716666278412     t=     1379.4
guidesymopt> initial guidesym value for identity orientation=    -20.56442222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56942491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48724743     iterations=    12 aa     -1.24360         1.57112        -1.03224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60592719     iterations=     9 aa      1.73044        -1.03900         1.68807    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20374633     iterations=    10 aa     -1.10922        0.144922        -1.71522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70214875     iterations=     9 aa     0.367407E-01    -1.37055        -1.91500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63195727     iterations=    10 aa     0.799452         1.07704        -1.31747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71443969     iterations=    14 aa     0.394030        -1.61524        0.108493    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20374633     iterations=    13 aa     0.615764         2.13569        0.539139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70214875     iterations=    11 aa     -2.05394       -0.527201        0.867269    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20374633     iterations=    15 aa      1.62238         1.44463       -0.970835E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71443969     iterations=    13 aa     0.409254        -1.61178        0.122729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74533896     iterations=     8 aa     -3.05020       -0.934475       -0.862222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60592719     iterations=    17 aa      1.90789        0.126072        -2.06655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60592719     iterations=     8 aa    -0.101073         1.47561        0.362207    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20374633     iterations=     8 aa    -0.750399       -0.619587       -0.224711    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28892107     iterations=    12 aa     0.360778        -2.32799       -0.677024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20374633     iterations=    16 aa     0.979346        -1.03280         2.69414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36885385     iterations=     7 aa     -1.06043       -0.907465        -1.43012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71488267     iterations=     8 aa      1.06755         2.44923        -1.09016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63195727     iterations=    11 aa    -0.394932         1.17049        0.346716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20374633     iterations=    15 aa    -0.530252       -0.819420        0.338754    
guidesymopt> BEST orientation guidesym value     -21.28892107     for aa     0.3607783641        -2.327993819       -0.6770239746     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7270251     RMS=    0.5255532987E-02
guidesymcheck> mean and sd:         0.3910737967        0.2819008247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.3448586310        1.3448586310       -3.5013845788
guidesymcheck> mean and sd:         0.3587749306        0.2263278378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.0476463698        1.9128428442       -3.6769919351
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22530 E=    -120.412673435694     steps=   96 RMS= 0.77198E-02 Markov E=    -120.727025119836     t=     1379.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22531 E=    -119.903736728713     steps=   76 RMS= 0.70771E-02 Markov E=    -120.727025119836     t=     1379.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22532 E=    -120.726821301333     steps=   72 RMS= 0.70548E-02 Markov E=    -120.727025119836     t=     1379.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22533 E=    -118.921913466603     steps=   69 RMS= 0.48304E-02 Markov E=    -120.726821301333     t=     1379.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22534 E=    -119.731518888373     steps=  114 RMS= 0.75499E-02 Markov E=    -120.726821301333     t=     1379.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22535 E=    -119.119638311239     steps=  119 RMS= 0.63633E-02 Markov E=    -120.726821301333     t=     1379.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22536 E=    -120.273915668786     steps=  122 RMS= 0.73829E-02 Markov E=    -120.726821301333     t=     1379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22537 E=    -120.695941736327     steps=  127 RMS= 0.77423E-02 Markov E=    -120.726821301333     t=     1379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22538 E=    -120.539328155573     steps=   72 RMS= 0.79282E-02 Markov E=    -120.726821301333     t=     1379.9
guidesymopt> initial guidesym value for identity orientation=    -20.56970234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06339505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85357983     iterations=    20 aa     0.152098        -1.07195        -1.08784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46617224     iterations=    13 aa    -0.699636         1.39329         1.02457    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14877746     iterations=    12 aa      1.49805         1.44052       -0.268540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62078696     iterations=    14 aa      1.60754       -0.620748       -0.538685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85357983     iterations=     8 aa     -2.29226       -0.764633E-01    0.979285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62078696     iterations=    11 aa     0.138569         2.13542        -2.41697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64936135     iterations=     9 aa     0.750588       -0.487965        0.106924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65148797     iterations=     8 aa      1.97397        -2.38296        0.679030E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06339505     iterations=    18 aa    -0.322134E-01    0.952698         1.47156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54312504     iterations=     5 aa     0.259605       -0.169819       -0.848710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62085048     iterations=     9 aa     -1.69726        -1.11036        -1.71473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56754252     iterations=     6 aa     -1.72968       -0.308583        0.837045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59983097     iterations=     9 aa     -1.45421        0.852251         1.47668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46416196     iterations=    12 aa      1.02136        -1.22785       -0.175442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85357983     iterations=    14 aa     0.602333       -0.830132       -0.205823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65071886     iterations=    17 aa    -0.964963         2.14660       -0.479041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06339505     iterations=    10 aa      1.01044       -0.527938        -2.38592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58251619     iterations=    12 aa     0.461285        0.540215        -2.50271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96388255     iterations=    16 aa      1.22396         1.81771        0.212355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58892255     iterations=    18 aa      1.12969        0.205733E-01   -0.767558    
guidesymopt> BEST orientation guidesym value     -21.14877746     for aa      1.498054936         1.440523527       -0.2685399429     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5393282     RMS=    0.7928247778E-02
guidesymcheck> mean and sd:         0.4028975819        0.3377076969 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4256525062        1.4256525062       -3.7259461460
      42        1.5023522198        1.5023522198       -3.5875146117
guidesymcheck> suggest replacing atom       42 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22539 E=     -120.7090390618 steps=  148 RMS= 0.66226E-02                               t=     1380.0
guidesymcheck> suggest replacing atom        9 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22540 E=     -119.8989371316 steps=  145 RMS= 0.78986E-02                               t=     1380.1
guidesymcheck> mean and sd:         0.4423885156        0.4047912043 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.8111522865        2.1747302922       -2.7506249673
      50        1.8896853316        2.3283266613       -3.5104526465
guidesymcheck> suggest replacing atom       50 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22541 E=     -120.0952660058 steps=   65 RMS= 0.75114E-02                               t=     1380.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22542 E=     -120.7608882022 steps=  119 RMS= 0.54209E-02                               t=     1380.2
guidesymcheck> new minimum improves the energy from     -120.5393282     to     -120.7608882    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22543 E=    -120.657313020474     steps=   67 RMS= 0.66056E-02 Markov E=    -120.760888202163     t=     1380.2
guidesymopt> initial guidesym value for identity orientation=    -20.45203874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86538943    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89627797     iterations=    21 aa     0.893160        -1.73574        0.568257    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08546758     iterations=    14 aa    -0.392413        0.806962       -0.786130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52260043     iterations=    10 aa      1.67723       -0.293823       -0.356124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06716135     iterations=    10 aa     -2.19676         1.50922        -1.11637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61624866     iterations=    19 aa     0.259864        -2.62967       -0.305549    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08546758     iterations=    19 aa     0.149291        -2.41229       -0.817243    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10771670     iterations=    11 aa     -2.29107        0.104871        0.936189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45260237     iterations=    10 aa     -1.99243        -1.41573        0.850341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08546758     iterations=    10 aa    -0.626835        0.607881       -0.135833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06716135     iterations=    14 aa     0.859167        0.115317       -0.974748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66526037     iterations=     9 aa     -1.28494        0.244281        -1.57346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57820986     iterations=     7 aa     -1.95685        -1.83942        0.354721    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70810383     iterations=    10 aa     -1.28220        -1.83724         1.94763    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10771670     iterations=    13 aa     0.636705       -0.783831       -0.218005E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06716135     iterations=    13 aa     -2.40551        0.697992       -0.887965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06716135     iterations=     9 aa    -0.617222        -2.32597        0.649878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08546758     iterations=    15 aa     0.370861         1.04844        -2.23475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86538943     iterations=    11 aa      1.97476        0.967901       -0.553894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46759578     iterations=    10 aa     -2.98609       -0.926407       -0.117870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57820986     iterations=     6 aa    -0.899821        -2.66731        0.622069    
guidesymopt> BEST orientation guidesym value     -21.10771670     for aa     -2.291071975        0.1048705523        0.9361891060     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6573130     RMS=    0.6605615549E-02
guidesymcheck> mean and sd:         0.4737554456        0.3674402880 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.7591547045        1.7591547045       -3.3565600314
      37        1.7953251529        1.7953251529       -3.5531670261
guidesymcheck> suggest replacing atom       37 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22544 E=     -120.1332099780 steps=   93 RMS= 0.67478E-02                               t=     1380.3
guidesymcheck> suggest replacing atom       52 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22545 E=     -119.1419710837 steps=   51 RMS= 0.50376E-02                               t=     1380.4
guidesymcheck> mean and sd:         0.4361622762        0.3048803751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8880650897        1.9556481028       -3.5254138726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22546 E=    -119.583765578638     steps=  127 RMS= 0.71565E-02 Markov E=    -120.657313020474     t=     1380.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22547 E=    -120.507131098263     steps=  169 RMS= 0.78592E-02 Markov E=    -120.657313020474     t=     1380.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22548 E=    -119.752405651657     steps=  121 RMS= 0.76073E-02 Markov E=    -120.657313020474     t=     1380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22549 E=    -120.008535281746     steps=   79 RMS= 0.76402E-02 Markov E=    -120.657313020474     t=     1380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22550 E=    -120.675496778795     steps=   63 RMS= 0.71723E-02 Markov E=    -120.657313020474     t=     1380.7
guidesymopt> initial guidesym value for identity orientation=    -20.42504198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06173706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82941643     iterations=     6 aa    -0.421285        -1.89046       -0.345639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00809480     iterations=     7 aa    -0.953228       -0.574495E-01     1.38734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00809480     iterations=    13 aa    -0.723136        0.491927        0.164212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72030733     iterations=    26 aa      1.59186         2.42411       -0.499210E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58752754     iterations=    13 aa      1.42423       -0.688689        0.561760    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82941643     iterations=    18 aa     0.520349         1.14779       -0.807688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83336280     iterations=    10 aa    -0.110216        -1.01909        0.958596    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13215657     iterations=    11 aa    -0.169018        -1.10329        -1.51833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06173706     iterations=    16 aa     -1.37183        -1.88557        0.318763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82941643     iterations=    12 aa     0.840309        -1.77004        0.538835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60145042     iterations=    19 aa      1.75661        0.973664       -0.289927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06173706     iterations=    10 aa     0.203329        0.879875         1.34416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00809480     iterations=     7 aa    -0.690159        0.535622        0.470363E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21913431     iterations=     6 aa    -0.338068        0.849717        -2.70259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23629691     iterations=     9 aa     -2.85917        0.831773       -0.754609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56936290     iterations=     6 aa      1.80680        0.861360        -2.25657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83336280     iterations=    10 aa    -0.310818         2.27487        0.851954    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13215657     iterations=    20 aa      1.67676         2.00056        -1.39950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00809480     iterations=     7 aa      2.27042       -0.472494        0.499879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83336280     iterations=     7 aa     0.687968        -1.04045         2.18739    
guidesymopt> BEST orientation guidesym value     -21.13215657     for aa      1.676758252         2.000561957        -1.399503596     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6754968     RMS=    0.7172287245E-02
guidesymcheck> mean and sd:         0.4697353074        0.3752223989 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.7616737636        1.7616737636       -3.4878718576
      52        1.8543134112        1.8543134112       -3.3628238548
guidesymcheck> suggest replacing atom       52 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22551 E=     -119.1415526653 steps=   52 RMS= 0.60168E-02                               t=     1380.8
guidesymcheck> suggest replacing atom       37 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22552 E=     -120.1155945359 steps=   91 RMS= 0.48050E-02                               t=     1380.8
guidesymcheck> mean and sd:         0.4301430036        0.2937660188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7234982759        1.7689337196       -3.2358776109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22553 E=    -119.800624364163     steps=   85 RMS= 0.65762E-02 Markov E=    -120.675496778795     t=     1380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22554 E=    -119.989384024358     steps=  185 RMS= 0.68588E-02 Markov E=    -120.675496778795     t=     1380.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22555 E=    -119.662883650361     steps=  108 RMS= 0.72470E-02 Markov E=    -120.675496778795     t=     1381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22556 E=    -118.813384968176     steps=   60 RMS= 0.79721E-02 Markov E=    -120.675496778795     t=     1381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22557 E=    -118.976966615395     steps=   90 RMS= 0.66932E-02 Markov E=    -120.675496778795     t=     1381.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22558 E=    -120.564865231194     steps=   75 RMS= 0.77995E-02 Markov E=    -120.675496778795     t=     1381.1
guidesymopt> initial guidesym value for identity orientation=    -20.27425364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92885942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76771531     iterations=    18 aa     -1.00908       -0.254758E-01    -1.35042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40771039     iterations=    10 aa     -1.27803        0.698142        -1.00359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76771531     iterations=    14 aa     -1.03697        0.101812        -1.57383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76771531     iterations=    14 aa     0.132670        -1.05928         1.72253    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98835376     iterations=    10 aa     0.866528        0.137296       -0.981665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58890046     iterations=    14 aa     -1.62909        0.230184         2.35522    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98835376     iterations=    22 aa    -0.564753        -2.32791        0.649414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32784820     iterations=     7 aa     0.414139        0.850746       -0.597484    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99425227     iterations=    20 aa    -0.365980        -1.16364        -1.79869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78248407     iterations=    14 aa     -1.23682        0.472240        -1.86670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57689255     iterations=    10 aa     -1.90225        0.628490       -0.712618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78248407     iterations=    12 aa    -0.238517E-02     2.21478         1.05243    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47278665     iterations=    17 aa    -0.401180        -1.20592         1.44840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49536941     iterations=     9 aa     0.547874        0.417864         1.06079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47434715     iterations=    14 aa    -0.277239       -0.356299        -2.06279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58890046     iterations=    15 aa     0.444342        -1.89310        0.276189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92885942     iterations=     9 aa     -1.32402         1.85569       -0.805857E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47817340     iterations=     7 aa      2.84244        0.252331        0.709102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78248407     iterations=    23 aa      2.06007        -1.27206        -1.42397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19415513     iterations=     8 aa    -0.621445        0.249710        -1.14604    
guidesymopt> BEST orientation guidesym value     -20.99425227     for aa    -0.3659802330        -1.163637774        -1.798690634     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5648652     RMS=    0.7799505813E-02
guidesymcheck> mean and sd:         0.4517130381        0.2920482209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7595694669        1.7595694669       -3.1612051449
guidesymcheck> mean and sd:         0.4912946576        0.3481007240 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22559 E=    -119.939744916151     steps=   91 RMS= 0.79022E-02 Markov E=    -120.564865231194     t=     1381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22560 E=    -119.120669460405     steps=   90 RMS= 0.75868E-02 Markov E=    -120.564865231194     t=     1381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22561 E=    -117.913983625765     steps=   81 RMS= 0.76734E-02 Markov E=    -120.564865231194     t=     1381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22562 E=    -119.813028925343     steps=  120 RMS= 0.66680E-02 Markov E=    -120.564865231194     t=     1381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22563 E=    -120.430361058038     steps=   83 RMS= 0.55909E-02 Markov E=    -120.564865231194     t=     1381.4
guidesymopt> initial guidesym value for identity orientation=    -20.15894507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26693656    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46354325     iterations=    11 aa    -0.209145        -2.29175         1.39291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27264795     iterations=     9 aa     0.406411        -2.04645        0.962690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41415377     iterations=     9 aa     -1.55098        0.429971         2.21279    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46354325     iterations=    18 aa     0.340932         1.31757         1.71950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44458100     iterations=     8 aa     -2.78611         1.41267        0.372161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30547053     iterations=     7 aa      2.43723       -0.227668         1.12187    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82843624     iterations=     8 aa      1.07480        -2.49159         1.13351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64900940     iterations=    15 aa    -0.634878        -1.25149        -1.36501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70651957     iterations=    19 aa    -0.818535        0.332123        0.604512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40599117     iterations=     9 aa     -1.52090        -1.53660       -0.586700E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64900940     iterations=    12 aa    -0.363288E-01    -1.29862       -0.621791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64900940     iterations=    14 aa     -2.21796        0.108164         1.52436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57960608     iterations=    18 aa     0.518713        -1.36503         2.13775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38386717     iterations=     9 aa     0.196783       -0.290869        0.669426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46354325     iterations=     9 aa      1.11557        0.352173       -0.366521E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21117589     iterations=    12 aa      2.08694        0.699185E-01    -1.28318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46354325     iterations=     8 aa     0.972012        0.675671        0.495619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64900940     iterations=    11 aa     0.189865         1.90148       -0.594150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57960608     iterations=    12 aa      1.62034         1.16481       -0.910820E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82843624     iterations=    10 aa     0.303143E-01    0.922810         1.64140    
guidesymopt> BEST orientation guidesym value     -20.82843624     for aa     0.3031431549E-01    0.9228102848         1.641404083     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4303611     RMS=    0.5590883611E-02
guidesymcheck> mean and sd:         0.4584000520        0.3543562019 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7660809050        1.7660809050       -3.8365211476
guidesymcheck> mean and sd:         0.4603620450        0.3530673866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5482334252        2.9574347737       -3.4376801759
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22564 E=    -120.203435597624     steps=   68 RMS= 0.72796E-02 Markov E=    -120.430361058038     t=     1381.5
guidesymopt> initial guidesym value for identity orientation=    -20.10209229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86765323    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86765323     iterations=    11 aa     -2.29813        -1.30130         1.41498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30705118     iterations=     9 aa     0.499738         1.85947         2.56291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77894499     iterations=     7 aa     0.768426        -1.08455         2.47931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59174292     iterations=    11 aa     0.186578       -0.216062         2.63445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81089550     iterations=    10 aa      1.34974       -0.543918         1.43965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37309312     iterations=     6 aa     -1.82681        0.737591         2.22038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81089550     iterations=     9 aa      1.31631         1.62003        -1.35311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81089550     iterations=    10 aa     0.654775        -1.13666        0.327189    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07686829     iterations=    12 aa    -0.354232        0.998320         2.31793    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07686829     iterations=     8 aa     0.728684        -1.08201        -3.00334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77894499     iterations=    10 aa     0.445750        -1.11454         2.07857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86765323     iterations=    13 aa     0.783311         2.25347        -1.09027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30705118     iterations=     9 aa      1.29258       -0.107490        0.376397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86765323     iterations=     6 aa     0.880455       -0.507279        0.694946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46138762     iterations=     9 aa     -1.13069        0.630354       -0.247564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77894499     iterations=     7 aa     0.415577E-01    -1.07459         1.47433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60894462     iterations=    13 aa    -0.617586         1.08269         1.01690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59174292     iterations=    10 aa    -0.139820       -0.156483       -0.235075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79053839     iterations=    10 aa      1.37545        -1.83732       -0.285923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26182070     iterations=     9 aa    -0.687305         1.18687        0.322384    
guidesymopt> BEST orientation guidesym value     -21.07686829     for aa     0.7286836091        -1.082005114        -3.003337415     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2034356     RMS=    0.7279575871E-02
guidesymcheck> mean and sd:         0.4289875549        0.3522468205 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5340646900        1.5340646900       -3.2079204368
guidesymcheck> mean and sd:         0.4569477905        0.3811191456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6823802267        1.7674157129       -3.3762137598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22565 E=    -119.717547457470     steps=  145 RMS= 0.69652E-02 Markov E=    -120.203435597624     t=     1381.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22566 E=    -120.437430794150     steps=   84 RMS= 0.79791E-02 Markov E=    -120.203435597624     t=     1381.7
guidesymopt> initial guidesym value for identity orientation=    -20.12648942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68087638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19320632     iterations=    10 aa     0.582357         1.44204         1.13590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17507499     iterations=    14 aa     -1.53624        0.289536E-01    -1.30243    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39000715     iterations=    10 aa     -1.33617       -0.609562        0.731203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47498529     iterations=     8 aa     0.533422         2.43569        -1.35746    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77648587     iterations=    13 aa    -0.331673E-01    -1.10992        -1.30770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37333071     iterations=     8 aa     0.950099       -0.934421       -0.832454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19320632     iterations=    17 aa      1.48127       -0.701760        -1.47992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31190739     iterations=    10 aa    -0.525040        -1.71392        -1.63372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34975378     iterations=     6 aa     -1.87474       -0.503693         2.29594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40530225     iterations=    14 aa    -0.899242E-02     1.21529        -1.43051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58866394     iterations=    15 aa     -2.19949        0.125708E-01     1.58642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39000715     iterations=    13 aa     -1.32209        0.632010       -0.702339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33623626     iterations=    12 aa     0.399522         2.44512        0.988012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68087638     iterations=     8 aa     0.343857        -2.55349        0.876604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40530225     iterations=    20 aa     -1.24498       -0.626829         2.14084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62296962     iterations=     9 aa     0.381166       -0.800734       -0.870193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72080902     iterations=    10 aa    -0.967990       -0.376960         1.94993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08807178     iterations=    11 aa     0.268881        -2.73537        -1.13254    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77648587     iterations=     8 aa    -0.158960         2.20184       -0.720717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24051810     iterations=     8 aa     -1.56260       -0.932995        -1.17879    
guidesymopt> BEST orientation guidesym value     -20.77648587     for aa    -0.3316728414E-01    -1.109915798        -1.307702169     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4374308     RMS=    0.7979138567E-02
guidesymcheck> mean and sd:         0.4659518436        0.3335698811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6356909420        1.6356909420       -3.5590904679
guidesymcheck> mean and sd:         0.4400502011        0.2899134063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3630098235        1.9501923926       -2.7272248472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22567 E=    -119.701115212037     steps=  127 RMS= 0.79717E-02 Markov E=    -120.437430794150     t=     1381.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22568 E=    -120.517501181410     steps=  109 RMS= 0.59574E-02 Markov E=    -120.437430794150     t=     1381.8
guidesymopt> initial guidesym value for identity orientation=    -20.08337209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48442104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38106654     iterations=    15 aa      1.67651        -2.09859        -1.13835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44716292     iterations=     6 aa     -1.84758        -1.28020       -0.423173    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21304001     iterations=     9 aa     -2.02048         1.27250        -1.87075    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53749009     iterations=     8 aa    -0.323252E-01     1.20943        -1.43361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27163607     iterations=    12 aa     0.475886E-01    0.163009         1.46976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33411341     iterations=     9 aa     -1.78887       -0.469585        0.757165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27967584     iterations=    16 aa      1.45987        -2.04127       -0.756298    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67740663     iterations=    13 aa     -2.31051       -0.987222        0.937887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54655829     iterations=    25 aa     -1.50274        -1.82420        0.132046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21129742     iterations=     6 aa      2.13142         1.35861        0.191626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37962738     iterations=     9 aa     0.858543        -1.73855        -1.79112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27163607     iterations=    12 aa    -0.132605        0.207240         3.16980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42578309     iterations=    12 aa     0.830419E-01   -0.178485         2.03530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44716292     iterations=     9 aa     0.264576        -2.30834        0.742079    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67740663     iterations=    19 aa     0.877822       -0.602003E-01    0.954495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53749009     iterations=    10 aa     -1.23472       -0.546565         2.02864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44716292     iterations=    14 aa      1.17273       -0.430472        -2.43442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27163607     iterations=     7 aa     0.163600       -0.340849E-02    -1.13984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02113879     iterations=     7 aa     0.929468E-01    -2.18903        0.389728E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48370130     iterations=    13 aa    -0.661405        -1.27864        -1.42430    
guidesymopt> BEST orientation guidesym value     -20.67740663     for aa     -2.310509820       -0.9872224377        0.9378872641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5175012     RMS=    0.5957419424E-02
guidesymcheck> mean and sd:         0.5154838411        0.4083336191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8877443226        1.8877443226       -3.4506785449
guidesymcheck> mean and sd:         0.4782231315        0.3442582109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6812630653        1.8267072086       -3.8136442349
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22569 E=    -120.702001741685     steps=   78 RMS= 0.64682E-02 Markov E=    -120.517501181410     t=     1381.9
guidesymopt> initial guidesym value for identity orientation=    -20.18661431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29934516    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23779309     iterations=    16 aa     0.180223        -1.56405        0.188921    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69709615     iterations=     7 aa     -1.44757         1.81578       -0.296634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78337407     iterations=    12 aa    -0.180067        -2.43477        0.710507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15754853     iterations=     6 aa    -0.939851        -1.57471       -0.402826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10096385     iterations=    10 aa     -1.22063       -0.924703        -1.01575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69709615     iterations=    23 aa    -0.833383        -1.03906        -2.98425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13738730     iterations=    13 aa    -0.625077         1.91398        -1.34949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15516908     iterations=    10 aa     0.544226         1.10741        0.740750E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23553988     iterations=    10 aa      1.82048        -1.44986         1.07465    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78337407     iterations=    11 aa      1.08259        -2.43007         1.08681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66108636     iterations=     9 aa     -1.18295        -2.41592        -1.20863    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78337407     iterations=    14 aa     -2.37441       -0.370716       -0.594026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28165237     iterations=     9 aa     -2.16236        -1.85248       -0.780298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23779309     iterations=    16 aa     -2.13378        0.188523         2.13584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58349798     iterations=    11 aa     0.361163         2.09380        0.560257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23779309     iterations=     7 aa    -0.609481        -1.48301       -0.600843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61518776     iterations=    11 aa     0.902013         2.25442        -1.26050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66108636     iterations=     8 aa      1.05990        -2.05625       -0.423803    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78337407     iterations=    11 aa      1.68358        -2.23784         1.20627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15754853     iterations=     8 aa     0.884619         1.04141       -0.762590    
guidesymopt> BEST orientation guidesym value     -20.78337407     for aa      1.683578208        -2.237841337         1.206273235     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7020017     RMS=    0.6468220735E-02
guidesymcheck> mean and sd:         0.4673350429        0.3703029410 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4640627224        0.3628191320 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22570 E=    -119.978923424027     steps=   76 RMS= 0.68177E-02 Markov E=    -120.702001741685     t=     1382.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22571 E=    -120.224086479133     steps=   61 RMS= 0.71227E-02 Markov E=    -120.702001741685     t=     1382.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22572 E=    -119.890709584009     steps=  120 RMS= 0.75368E-02 Markov E=    -120.702001741685     t=     1382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22573 E=    -120.543188076529     steps=   76 RMS= 0.65446E-02 Markov E=    -120.702001741685     t=     1382.1
guidesymopt> initial guidesym value for identity orientation=    -20.35177618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52120653    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64371929     iterations=    22 aa     -2.77050        -1.65402        -1.38437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30669130     iterations=    14 aa     -1.48560       -0.655749        0.452721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24117900     iterations=    10 aa     0.465840        -2.08028         1.87862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85317054     iterations=    14 aa      2.03442        0.768927       -0.792344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35037875     iterations=     8 aa     -1.76003       -0.798485        0.993102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35037875     iterations=     8 aa     0.392001         2.32807        -1.83597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38465652     iterations=    13 aa    -0.584460E-01   -0.725264E-02    -1.15078    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85317054     iterations=    16 aa      1.06988         1.77466        0.532201E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85317054     iterations=    17 aa     0.662829         1.97539        0.273056    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92739065     iterations=    15 aa    -0.481679        0.979896         2.36140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86320191     iterations=     8 aa     -2.15052        0.498361        0.631949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85317054     iterations=     8 aa     -1.62817         1.85561         1.39511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00306030     iterations=     8 aa     -1.79426       -0.985928        0.283541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86320191     iterations=    16 aa     0.502800       -0.882114       -0.504317    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92739065     iterations=    12 aa     0.839711        -1.01795        -2.97765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20572942     iterations=     7 aa     0.409004E-01   -0.708500        0.593997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86320191     iterations=     7 aa     0.801597       -0.607788        0.234211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38031941     iterations=     6 aa     -1.60075        0.330213         1.61528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38465652     iterations=    12 aa    -0.591439E-01   -0.503190E-02    -1.22793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16757013     iterations=    14 aa     0.424787         2.51816         1.08902    
guidesymopt> BEST orientation guidesym value     -20.92739065     for aa     0.8397114325        -1.017953693        -2.977647829     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5431881     RMS=    0.6544620824E-02
guidesymcheck> mean and sd:         0.4363251194        0.3283640359 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482025943        0.3529815633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5710027018        2.0588417767       -3.0914571744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22574 E=    -118.618809843620     steps=  101 RMS= 0.71345E-02 Markov E=    -120.543188076529     t=     1382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22575 E=    -119.942192431366     steps=  187 RMS= 0.67137E-02 Markov E=    -120.543188076529     t=     1382.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22576 E=    -119.650423473104     steps=  135 RMS= 0.66964E-02 Markov E=    -120.543188076529     t=     1382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22577 E=    -120.085580378933     steps=  107 RMS= 0.58628E-02 Markov E=    -120.543188076529     t=     1382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22578 E=    -120.936549020197     steps=  228 RMS= 0.68059E-02 Markov E=    -120.543188076529     t=     1382.6
guidesymopt> initial guidesym value for identity orientation=    -19.59518870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24596670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85366289     iterations=    11 aa      1.32408        0.688930        -1.36452    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24596670     iterations=    12 aa      2.53659        -1.77754         1.21411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62794834     iterations=    12 aa     -1.88976        0.353648        -1.22294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98279047     iterations=     8 aa     0.179596         2.20274       -0.867992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98279047     iterations=    21 aa    -0.821494        -1.11257        -2.27180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12898245     iterations=    16 aa    -0.842229        0.134685         1.02606    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.24596670     iterations=    19 aa     -2.43916       -0.247203       -0.567501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08715025     iterations=    10 aa    -0.512743E-01    -1.19042        0.905317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08715025     iterations=    13 aa     -1.08883       -0.514200        -1.01590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61528029     iterations=    16 aa    -0.400370         1.34369        -1.36260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.47890081     iterations=     9 aa    -0.451457       -0.445811       -0.962648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08715025     iterations=    16 aa     -1.28723         1.70579        -3.09202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61528029     iterations=    11 aa     -1.33216       -0.136708        0.994694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08715025     iterations=    15 aa     0.400220         1.98605        0.454922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.47183091     iterations=    14 aa      1.01925         1.73232        -2.27934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74315971     iterations=     7 aa     0.980795        0.772318         1.36986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08715025     iterations=    18 aa      2.03829        0.595389       -0.914495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.39219025     iterations=    11 aa     -1.20946       -0.301628        0.208121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14694386     iterations=    14 aa     -1.87225        0.532750         1.96245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12898245     iterations=    21 aa      1.35792        -1.90772       -0.248552    
guidesymopt> BEST orientation guidesym value     -20.24596670     for aa      2.536587740        -1.777542134         1.214112958     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9365490     RMS=    0.6805949677E-02
guidesymcheck> mean and sd:         0.5281727283        0.4184775879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8620841028        1.8620841028       -3.7523125461
guidesymcheck> mean and sd:         0.4857957376        0.3130046687 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22579 E=    -120.911379231782     steps=   84 RMS= 0.72299E-02 Markov E=    -120.936549020197     t=     1382.7
guidesymopt> initial guidesym value for identity orientation=    -19.73822637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03103374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65385643     iterations=    14 aa      1.13491         1.44024         1.58620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78000245     iterations=    14 aa     0.197144E-01   -0.669253E-01   -0.575915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78000245     iterations=    11 aa     0.897439E-01    0.369840E-01     2.77283    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34037216     iterations=    15 aa      1.42734        -1.87882       -0.174186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03103374     iterations=    10 aa      2.02261        -2.02474        -1.79789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65385643     iterations=     7 aa     -1.03650         1.34806        -1.18512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90751027     iterations=     7 aa     -1.08918        -1.71637         1.04861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65385643     iterations=     9 aa     -1.29085        0.984362       -0.786810    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34037216     iterations=    11 aa    -0.890181       -0.146640         1.70600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18136635     iterations=    13 aa     0.781083        -1.48985        0.788820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20677262     iterations=    11 aa     0.241868E-02    -2.55132        0.771150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20677262     iterations=     8 aa     -2.41069       -0.424432       -0.483832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20677262     iterations=    12 aa     0.834336       -0.500290        -2.33136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20677262     iterations=    15 aa     -1.68092        -1.70151        0.871346E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18003606     iterations=     9 aa    -0.327480        -1.27753        -1.60869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65385643     iterations=    14 aa    -0.662881        -1.94400         2.02650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03103374     iterations=    11 aa    -0.857882       -0.776249       -0.480380    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.34037216     iterations=    23 aa      2.13663         1.84129         1.16603    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03103374     iterations=    17 aa      1.49345       -0.877252         2.68837    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.34037216     iterations=    11 aa     -2.17828        -2.00602        -1.22826    
guidesymopt> BEST orientation guidesym value     -20.34037216     for aa      1.427338870        -1.878820317       -0.1741862263     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9113792     RMS=    0.7229930279E-02
guidesymcheck> mean and sd:         0.4636362978        0.3241870352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7679663296        1.7679663296       -2.9803378306
guidesymcheck> mean and sd:         0.4973724907        0.3650088406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5940246538        2.3312187275       -3.4988141145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22580 E=    -120.320892313300     steps=   85 RMS= 0.41920E-02 Markov E=    -120.911379231782     t=     1382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22581 E=    -119.795355059977     steps=  120 RMS= 0.62080E-02 Markov E=    -120.911379231782     t=     1382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22582 E=    -120.911340204454     steps=   67 RMS= 0.76224E-02 Markov E=    -120.911379231782     t=     1382.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22583 E=    -119.327356595571     steps=  146 RMS= 0.56782E-02 Markov E=    -120.911340204454     t=     1383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22584 E=    -120.910264459607     steps=   70 RMS= 0.69639E-02 Markov E=    -120.911340204454     t=     1383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22585 E=    -120.911101015757     steps=   78 RMS= 0.64200E-02 Markov E=    -120.910264459607     t=     1383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22586 E=    -120.912151030716     steps=  111 RMS= 0.61495E-02 Markov E=    -120.911101015757     t=     1383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22587 E=    -120.911001344153     steps=   91 RMS= 0.67711E-02 Markov E=    -120.912151030716     t=     1383.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22588 E=    -120.934192606500     steps=   81 RMS= 0.70578E-02 Markov E=    -120.911001344153     t=     1383.2
guidesymopt> initial guidesym value for identity orientation=    -19.77279776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42576155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46668096     iterations=    10 aa     0.748263       -0.400020        0.668901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90005618     iterations=     9 aa    -0.176478        -2.00733         1.61359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45990682     iterations=    13 aa     -1.98256        0.895201        0.647890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25544516     iterations=     7 aa     0.832441        -1.26974        -2.76404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03594438     iterations=    12 aa      1.23669         1.16959         1.22492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43389521     iterations=     6 aa     0.296626        -1.05363         1.87854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00026326     iterations=     7 aa    -0.721264       -0.956649       -0.543098    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46668096     iterations=    15 aa    -0.127054         2.40556       -0.661780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79577203     iterations=    13 aa    -0.788963         1.53876         2.29323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15587450     iterations=     5 aa      1.05642         1.08271        -1.07000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90005618     iterations=    16 aa     0.268863        -2.14617         1.86104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90914704     iterations=    10 aa     -1.06325       -0.442886        0.311848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03594438     iterations=    11 aa     -1.49458       -0.631104        0.676423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03594438     iterations=    13 aa     -1.54260        0.388108       -0.330111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90914704     iterations=     8 aa     0.417571E-01    -1.54858         2.35575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96039973     iterations=    15 aa    -0.987239        -1.29608        -1.38912    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25543206     iterations=    11 aa     0.586529        -2.56620       -0.273279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43389521     iterations=     8 aa     0.252797        -1.05070         1.81011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42576155     iterations=    15 aa      1.39690        -1.92595       -0.102662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90914704     iterations=     6 aa    -0.879116         1.07061        -1.91481    
guidesymopt> BEST orientation guidesym value     -20.46668096     for aa     0.7482629247       -0.4000195878        0.6689006333     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9341926     RMS=    0.7057802111E-02
guidesymcheck> mean and sd:         0.4935738388        0.3686629608 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6742564272        1.6742564272       -2.9360459551
       9        1.7148948756        1.7148948756       -3.3695639064
guidesymcheck> suggest replacing atom        9 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22589 E=     -120.9345956513 steps=   56 RMS= 0.67701E-02                               t=     1383.3
guidesymcheck> suggest replacing atom        4 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22590 E=     -120.5680423294 steps=  109 RMS= 0.74199E-02                               t=     1383.3
guidesymcheck> mean and sd:         0.5140798449        0.3789127889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22591 E=    -119.979816657650     steps=   64 RMS= 0.75155E-02 Markov E=    -120.934192606500     t=     1383.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22592 E=    -119.696046089863     steps=   73 RMS= 0.52842E-02 Markov E=    -120.934192606500     t=     1383.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22593 E=    -120.032325526929     steps=   85 RMS= 0.78097E-02 Markov E=    -120.934192606500     t=     1383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22594 E=    -120.935391149684     steps=  118 RMS= 0.64714E-02 Markov E=    -120.934192606500     t=     1383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22595 E=    -120.492922989884     steps=   74 RMS= 0.58276E-02 Markov E=    -120.935391149684     t=     1383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22596 E=    -120.087708931335     steps=  122 RMS= 0.73404E-02 Markov E=    -120.935391149684     t=     1383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22597 E=    -119.726880863752     steps=  128 RMS= 0.75147E-02 Markov E=    -120.935391149684     t=     1383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22598 E=    -120.257454248501     steps=   68 RMS= 0.79999E-02 Markov E=    -120.935391149684     t=     1383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22599 E=    -120.663344990037     steps=   72 RMS= 0.72829E-02 Markov E=    -120.935391149684     t=     1383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22600 E=    -120.934185382625     steps=   71 RMS= 0.75237E-02 Markov E=    -120.935391149684     t=     1383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22601 E=    -120.235993750141     steps=   85 RMS= 0.48817E-02 Markov E=    -120.934185382625     t=     1383.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22602 E=    -119.720373025818     steps=   89 RMS= 0.49516E-02 Markov E=    -120.934185382625     t=     1383.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22603 E=    -119.068850943345     steps=  115 RMS= 0.78725E-02 Markov E=    -120.934185382625     t=     1384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22604 E=    -118.862671903364     steps=   92 RMS= 0.64781E-02 Markov E=    -120.934185382625     t=     1384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22605 E=    -120.252727634691     steps=   74 RMS= 0.78156E-02 Markov E=    -120.934185382625     t=     1384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22606 E=    -119.493757564270     steps=   65 RMS= 0.71715E-02 Markov E=    -120.934185382625     t=     1384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22607 E=    -120.209024210260     steps=   81 RMS= 0.78347E-02 Markov E=    -120.934185382625     t=     1384.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22608 E=    -120.930558229940     steps=   86 RMS= 0.54935E-02 Markov E=    -120.934185382625     t=     1384.2
guidesymopt> initial guidesym value for identity orientation=    -19.90963245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91876009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78958804     iterations=     9 aa     0.354039        -2.83147       -0.546629    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00813219     iterations=    12 aa    -0.168126        0.572978       -0.752768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97522103     iterations=     8 aa     -1.17381        -1.35648         1.30438    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56347250     iterations=    11 aa      1.75975        -1.72923       -0.998956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97522103     iterations=    12 aa      1.07913         1.31811         1.39605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78885880     iterations=    15 aa      1.77327        0.940346        0.146922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80261056     iterations=     8 aa      1.38232       -0.940994       -0.312104    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.15281378     iterations=    11 aa      2.13576        -1.09840        0.462019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77980239     iterations=    18 aa      1.60557        -1.67097        0.950393    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.22866017     iterations=     7 aa     -1.06918        0.521712        -2.21177    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66019898     iterations=    29 aa    -0.517149E-01   -0.991690        -1.59813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41741707     iterations=    17 aa     0.772765E-01    -1.11029        -1.11841    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66019898     iterations=    18 aa     0.833955       -0.340648        0.697532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87053795     iterations=     9 aa     0.998745        -1.52130        0.869260E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66019898     iterations=    10 aa      1.11016         2.37270        -1.17086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92597375     iterations=    12 aa     -1.14633       -0.438856        0.266193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01958603     iterations=     9 aa      2.37045        -1.26089        0.371671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87053795     iterations=     9 aa     -1.13427        -1.77922        -1.45361    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66019898     iterations=     9 aa      1.00253        0.198456         1.77187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28951727     iterations=     9 aa      2.31245        0.638860         1.15152    
guidesymopt> BEST orientation guidesym value     -20.66019898     for aa     0.8339546798       -0.3406475440        0.6975316313     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9305582     RMS=    0.5493483720E-02
guidesymcheck> mean and sd:         0.4465283577        0.4051769997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.7504043084        2.7504043084       -2.5656946881
guidesymcheck> mean and sd:         0.4253657746        0.3542762720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0565077524        2.2503754665       -3.0716525591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22609 E=    -120.928891198664     steps=   53 RMS= 0.54484E-02 Markov E=    -120.930558229940     t=     1384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22610 E=    -119.277167685860     steps=  102 RMS= 0.76291E-02 Markov E=    -120.928891198664     t=     1384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22611 E=    -119.901818482723     steps=  138 RMS= 0.55875E-02 Markov E=    -120.928891198664     t=     1384.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22612 E=    -119.608479849171     steps=   65 RMS= 0.55420E-02 Markov E=    -120.928891198664     t=     1384.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22613 E=    -120.395051015653     steps=  100 RMS= 0.79206E-02 Markov E=    -120.928891198664     t=     1384.5
guidesymopt> initial guidesym value for identity orientation=    -19.82987948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07727155    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99280287     iterations=     9 aa    -0.501084E-01   -0.420680         1.14496    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18670937     iterations=     7 aa     -1.94904       -0.904476       -0.364980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16835040     iterations=    34 aa      2.31844       -0.117328         1.10929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76404115     iterations=    11 aa     -1.56076        -1.85088         1.13316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83066629     iterations=     9 aa    -0.987313       -0.725372        0.741516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69551482     iterations=    21 aa    -0.941815       -0.610967        -2.29967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16835040     iterations=    10 aa     -1.00941        0.456062         1.08527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79833931     iterations=    17 aa     0.440137       -0.525699        -2.24454    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.23922010     iterations=    15 aa      1.07234         2.40445        -1.18697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84812295     iterations=     9 aa    -0.683467        0.384058E-01   -0.742031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07727155     iterations=    13 aa      1.94621        -1.87105        -1.47999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21981355     iterations=    16 aa     0.644101        0.478014       -0.253998    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18670937     iterations=    19 aa      1.05317        0.181025        -1.04474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72782185     iterations=     6 aa      1.65963        0.970429         1.46366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92579394     iterations=    12 aa     0.958325         1.31161       -0.499701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86555804     iterations=    13 aa      1.54424        -1.07682         2.46714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86555804     iterations=     7 aa     -1.55197        0.173621        -1.82190    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.23922010     iterations=    21 aa    -0.964617         2.08586       -0.439673    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.23922010     iterations=    11 aa    -0.909788         2.11603       -0.467448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92579394     iterations=    14 aa     0.920157         1.33416       -0.457802    
guidesymopt> BEST orientation guidesym value     -20.23922010     for aa    -0.9097878965         2.116030940       -0.4674484489     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3950510     RMS=    0.7920595263E-02
guidesymcheck> mean and sd:         0.5191670862        0.4127321416 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8947383685        1.8947383685       -3.1650078024
      50        2.2067556981        2.2067556981       -3.0780934344
guidesymcheck> suggest replacing atom       50 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22614 E=     -120.0654184367 steps=  117 RMS= 0.74698E-02                               t=     1384.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22615 E=     -119.7963124364 steps=   72 RMS= 0.59864E-02                               t=     1384.7
guidesymcheck> mean and sd:         0.5101712514        0.3787854423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.1380474017        2.7726806838       -3.0629641209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22616 E=    -119.796598275346     steps=   76 RMS= 0.78967E-02 Markov E=    -120.395051015653     t=     1384.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22617 E=    -119.582311859272     steps=  107 RMS= 0.67281E-02 Markov E=    -120.395051015653     t=     1384.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22618 E=    -118.986975863529     steps=  143 RMS= 0.65752E-02 Markov E=    -120.395051015653     t=     1384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22619 E=    -119.460923406360     steps=  113 RMS= 0.76134E-02 Markov E=    -120.395051015653     t=     1384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22620 E=    -118.451535137391     steps=   88 RMS= 0.72074E-02 Markov E=    -120.395051015653     t=     1385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22621 E=    -119.282170554860     steps=   98 RMS= 0.77135E-02 Markov E=    -120.395051015653     t=     1385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22622 E=    -119.649973258385     steps=   92 RMS= 0.69003E-02 Markov E=    -120.395051015653     t=     1385.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22623 E=    -119.559173288611     steps=   94 RMS= 0.71450E-02 Markov E=    -120.395051015653     t=     1385.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22624 E=    -118.782121745649     steps=  105 RMS= 0.57416E-02 Markov E=    -120.395051015653     t=     1385.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22625 E=    -120.283871038258     steps=  107 RMS= 0.70035E-02 Markov E=    -120.395051015653     t=     1385.3
guidesymopt> initial guidesym value for identity orientation=    -19.97890665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43153907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34334971     iterations=    16 aa    -0.486531E-01     1.11410        -1.47758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34334971     iterations=    11 aa     -1.12841       -0.463804         1.98255    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26512183     iterations=     8 aa      2.57287       -0.644430E-01    0.964801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11086554     iterations=    12 aa      1.81950         2.35318        0.937580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10024983     iterations=    13 aa      1.46433        -1.44073        0.327121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89833025     iterations=     9 aa    -0.921255       -0.232380        0.982298    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43153907     iterations=    16 aa      1.22555       -0.495486        -2.16452    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43153907     iterations=    20 aa     -2.26041       -0.240266E-01   -0.952530    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66541546     iterations=    13 aa     0.641972       -0.655894       -0.814881E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34334971     iterations=     6 aa     -1.12771       -0.479584         2.00347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43153907     iterations=    18 aa      1.00009        -2.21075         1.27576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85402658     iterations=    10 aa     0.516758       -0.337569E-01   -0.659715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20634474     iterations=     8 aa     -1.21591       -0.301432        0.743260E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66541546     iterations=    12 aa    -0.636160        -1.06851        -2.45972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03270836     iterations=     9 aa     -1.64994       -0.589532        -1.36475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93323798     iterations=    14 aa     -2.80803        0.575051       -0.944978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08024834     iterations=     7 aa      2.01158        -1.77791       -0.883205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20634474     iterations=    13 aa      1.36039        -1.71395        -1.41052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11516610     iterations=     9 aa     -1.13102         1.50337        -1.23516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20634474     iterations=    11 aa      1.67963        0.907963        0.402170    
guidesymopt> BEST orientation guidesym value     -20.66541546     for aa     0.6419722959       -0.6558937629       -0.8148807241E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2838710     RMS=    0.7003525612E-02
guidesymcheck> mean and sd:         0.4129113378        0.2577382655 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4367671008        0.2930589970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22626 E=    -119.982011893147     steps=  105 RMS= 0.79230E-02 Markov E=    -120.283871038258     t=     1385.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22627 E=    -120.247597385312     steps=   60 RMS= 0.79510E-02 Markov E=    -120.283871038258     t=     1385.4
guidesymopt> initial guidesym value for identity orientation=    -20.01133678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76979894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99897463     iterations=     9 aa     -1.04564       -0.253312       -0.381738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45012972     iterations=    16 aa     -1.75118        -1.22362       -0.309863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36970540     iterations=    16 aa     -1.08663        0.988119E-01    -1.58921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04913861     iterations=     9 aa    -0.923390E-01    0.104717         2.47302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45012972     iterations=    28 aa      1.15674       -0.210585E-01    -1.60559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82599443     iterations=    15 aa      2.10934         1.22043        0.820467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31023341     iterations=    11 aa    -0.643734        0.757567       -0.273635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28856027     iterations=     8 aa      1.51965        0.521510         1.90017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46780200     iterations=     7 aa    -0.723617E-01    0.985433         1.63463    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76979894     iterations=    18 aa      1.00157        0.380646         2.04228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14639511     iterations=     9 aa    -0.950050E-01     1.10364       -0.801322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01068104     iterations=    13 aa    -0.139768       -0.577958       -0.772882    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76979894     iterations=    19 aa    -0.495747         2.29581       -0.635665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91930540     iterations=     9 aa     0.445085         1.36859       -0.747102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45012972     iterations=    11 aa     -1.02378        -1.86730        0.233869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46780200     iterations=    12 aa     0.245649        0.878778        0.997028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09690045     iterations=    10 aa     0.519194         1.57850        -1.70224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04833089     iterations=    15 aa     0.947683        -2.44744       -0.412820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45012972     iterations=    10 aa      2.28678        -1.63335         1.56876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14639511     iterations=    11 aa    -0.448277        0.978255       -0.183307    
guidesymopt> BEST orientation guidesym value     -20.76979894     for aa      1.001570867        0.3806459559         2.042282588     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2475974     RMS=    0.7950956434E-02
guidesymcheck> mean and sd:         0.4333580753        0.2920435912 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4300465499        0.2999757278 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22628 E=    -119.601961004662     steps=  111 RMS= 0.79009E-02 Markov E=    -120.247597385312     t=     1385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22629 E=    -120.198434348834     steps=   77 RMS= 0.64308E-02 Markov E=    -120.247597385312     t=     1385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22630 E=    -119.651334463976     steps=  116 RMS= 0.73204E-02 Markov E=    -120.247597385312     t=     1385.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22631 E=    -120.100447039186     steps=  167 RMS= 0.73969E-02 Markov E=    -120.247597385312     t=     1385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22632 E=    -118.882328984601     steps=   90 RMS= 0.55320E-02 Markov E=    -120.247597385312     t=     1385.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22633 E=    -119.914134141558     steps=   95 RMS= 0.79720E-02 Markov E=    -120.247597385312     t=     1385.8
guidesymopt> initial guidesym value for identity orientation=    -19.71372010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81229497    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.86190803     iterations=    10 aa      1.20836        -1.15506         1.64252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82851649     iterations=    13 aa      1.05616        -2.46180        0.985291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61592584     iterations=     8 aa    -0.220456       -0.456893         1.37017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84233185     iterations=    14 aa    -0.907793         1.18908        -1.76606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84233185     iterations=    13 aa      1.28234        -1.72891        -1.38097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66488309     iterations=    14 aa     -1.37804         1.02871        -1.36760    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -19.87313167     iterations=     6 aa     0.236933        -1.67642        0.395707E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.91379534     iterations=    12 aa      2.61514         1.24100       -0.828244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66274846     iterations=     8 aa      2.72695       -0.488255         1.37400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81985150     iterations=    11 aa     0.733851        -1.45428        -1.65419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86190803     iterations=     7 aa      1.83233        0.663122        -1.43206    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -19.92434234     iterations=    12 aa    -0.911796       -0.248277        -1.15081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56980371     iterations=     8 aa      1.69835         2.38900        0.423914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66488309     iterations=    13 aa    -0.450011         2.16944         2.15218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89039988     iterations=    11 aa    -0.254589         1.12134       -0.180460    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -19.92434234     iterations=    20 aa     0.284035       -0.993716         1.78306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81985150     iterations=    11 aa      1.39809        0.130337        0.288097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91379534     iterations=    19 aa     -2.79334        -1.51537        0.896285    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -19.92434234     iterations=    11 aa    -0.370486         2.38360        0.855857    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.23817765     iterations=    16 aa     -2.03945        0.980348        0.342446    
guidesymopt> BEST orientation guidesym value     -20.23817765     for aa     -2.039453907        0.9803482402        0.3424462537     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9141341     RMS=    0.7971964633E-02
guidesymcheck> mean and sd:         0.5258729655        0.3839161971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.1039130595        2.1039130595       -3.6372702327
guidesymcheck> mean and sd:         0.4979231037        0.3521348815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.1107803300        2.3051808928       -2.3437998207
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22634 E=    -119.581234489468     steps=  111 RMS= 0.64388E-02 Markov E=    -119.914134141558     t=     1385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22635 E=    -119.502228083652     steps=  128 RMS= 0.52419E-02 Markov E=    -119.914134141558     t=     1386.0
guidesymopt> initial guidesym value for identity orientation=    -19.43477242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04088129    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24991445     iterations=    13 aa      1.56483         2.23127         1.62668    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03840528     iterations=    15 aa     0.954544       -0.394040        0.989431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12418305     iterations=    16 aa      1.65866        -1.17135        0.826527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19989185     iterations=    25 aa     0.980171       -0.560442        -2.77698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97291025     iterations=     7 aa    -0.762158       -0.737110       -0.267736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84952286     iterations=    11 aa     0.100900         1.18792       -0.199653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86721998     iterations=    10 aa    -0.971314         1.80423        -1.15109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56599274     iterations=     8 aa    -0.230507        0.267579        -3.05164    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.24991445     iterations=    11 aa     -1.09524       -0.942364         2.36262    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.24991445     iterations=     9 aa     -1.12644        0.928903E-01     1.00664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60596792     iterations=    13 aa     0.519355        0.561668E-01    -3.11919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12418305     iterations=     9 aa     0.888434         1.09144        -1.72785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19989185     iterations=    13 aa     0.934749       -0.121812        -2.07599    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.24991445     iterations=    10 aa      2.03310       -0.525853        0.476757    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.24991445     iterations=     9 aa     -1.18170       -0.301309         1.59039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19989185     iterations=    12 aa     0.624719        0.472823       -0.618785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06753934     iterations=    20 aa      2.74516        -1.62590         1.26596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86721998     iterations=     8 aa    -0.650920         2.03855        -1.37005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.29206045     iterations=     8 aa     0.617593       -0.985732        0.823760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04088129     iterations=     9 aa    -0.497246        0.511956       -0.586099    
guidesymopt> BEST orientation guidesym value     -20.24991445     for aa     -1.126437129        0.9289026986E-01     1.006642753     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5022281     RMS=    0.5241893455E-02
guidesymcheck> mean and sd:         0.4921351890        0.3390739535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4881538228        0.3563345441 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6749961401        2.6983104230       -3.8924012180
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22636 E=    -120.047230788662     steps=  132 RMS= 0.75881E-02 Markov E=    -119.502228083652     t=     1386.1
guidesymopt> initial guidesym value for identity orientation=    -19.76163176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38731647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07720092     iterations=    13 aa    -0.787239         1.46886        0.226690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11030337     iterations=     7 aa    -0.150967        -2.04971        0.902638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14541077     iterations=     8 aa      1.84904        -2.64219       -0.539693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24770814     iterations=     7 aa      1.45985       -0.983419       -0.474432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19369851     iterations=    12 aa     -1.11964        0.934921         1.49341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87022723     iterations=     8 aa      1.68572       -0.792377        -1.00704    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24770814     iterations=     8 aa    -0.192231         1.71903        -1.89709    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38731647     iterations=    18 aa     0.565232         2.29679        -1.06691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23337080     iterations=     6 aa    -0.981821       -0.562684       -0.560886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12010038     iterations=     9 aa      1.43803        -1.06395         1.57531    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38731647     iterations=     9 aa     -1.64214         1.38241        0.163652    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53193476     iterations=     9 aa    -0.933076        -2.22093        -1.34412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24770814     iterations=     8 aa      1.67427        0.799059         1.02876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03313780     iterations=    11 aa     -1.46526        0.747097        0.362143E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12059950     iterations=    10 aa      1.14750        0.556205       -0.180155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19369851     iterations=     8 aa     -1.58815        -1.26839        -1.19090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10981573     iterations=    15 aa    -0.490302       -0.871961         1.15182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07215421     iterations=     8 aa     0.232410         1.38291         2.23308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83022428     iterations=     8 aa    -0.106449        -2.33965       -0.830595E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02608812     iterations=     9 aa     0.856022        -2.76615       -0.303007    
guidesymopt> BEST orientation guidesym value     -20.53193476     for aa    -0.9330758659        -2.220931281        -1.344120551     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0472308     RMS=    0.7588062671E-02
guidesymcheck> mean and sd:         0.5020547684        0.4766925515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.0089955573        3.0089955573       -3.4980484827
guidesymcheck> mean and sd:         0.5242921053        0.5619042581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        3.8260504219        6.8350459792       -3.4980484827
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22637 E=    -120.050153027982     steps=   67 RMS= 0.61363E-02 Markov E=    -120.047230788662     t=     1386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22638 E=    -118.596526657001     steps=  103 RMS= 0.78310E-02 Markov E=    -120.050153027982     t=     1386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22639 E=    -120.047956363699     steps=   62 RMS= 0.66765E-02 Markov E=    -120.050153027982     t=     1386.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22640 E=    -119.707468728864     steps=  149 RMS= 0.47272E-02 Markov E=    -120.047956363699     t=     1386.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22641 E=    -119.771701477010     steps=  138 RMS= 0.64140E-02 Markov E=    -120.047956363699     t=     1386.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22642 E=    -120.206200852806     steps=  118 RMS= 0.76621E-02 Markov E=    -120.047956363699     t=     1386.5
guidesymopt> initial guidesym value for identity orientation=    -19.71558156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25308136    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25308136     iterations=    12 aa     0.743453       -0.683074        0.180002    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27437620     iterations=    20 aa    -0.570019       -0.618418       -0.160154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22057984     iterations=    17 aa      2.23708        0.406168       -0.910193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25308136     iterations=    15 aa    -0.975745         1.91430       -0.302166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96758488     iterations=    10 aa      1.94282         1.60671        0.396362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25308136     iterations=    13 aa    -0.124958        -1.11999        -1.52185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25540535     iterations=    18 aa     0.813638        -2.40304         1.01585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89632443     iterations=     7 aa     0.256420       -0.223489       -0.211884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89756173     iterations=     9 aa     -1.94240        0.664819         1.62876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04836124     iterations=     8 aa    -0.982297E-01    -1.36800         1.95255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25540535     iterations=    17 aa     0.590744E-01    0.922285         1.25457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05813743     iterations=    15 aa     -1.40996       -0.419780         1.00926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05813743     iterations=     6 aa    -0.818100        -1.72037         2.25928    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.27437620     iterations=    14 aa     -2.02647         1.92649         1.24247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97382689     iterations=    15 aa     -2.16223         2.37732        0.862484    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.27437620     iterations=    19 aa    -0.973659        0.425772E-01    -1.78125    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.34928273     iterations=    15 aa     -1.20958       -0.649326         2.37704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83521202     iterations=    15 aa     -1.16961        -1.07504        -1.92083    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92340877     iterations=     6 aa     -1.67498         1.55174        -1.05905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77318694     iterations=     8 aa    -0.623038         3.05116        0.138450    
guidesymopt> BEST orientation guidesym value     -20.34928273     for aa     -1.209579573       -0.6493257709         2.377038310     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2062009     RMS=    0.7662104113E-02
guidesymcheck> mean and sd:         0.5038002302        0.4604058948 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.1312852763        3.1312852763       -3.5383576210
guidesymcheck> mean and sd:         0.4846632942        0.3534744878 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.7324809486        4.8637662249       -3.5383576210
       4        1.7673369065        3.2891149125       -2.8201412601
guidesymcheck> suggest replacing atom        4 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22643 E=     -118.9039337210 steps=   92 RMS= 0.72543E-02                               t=     1386.6
guidesymcheck> suggest replacing atom       52 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22644 E=     -119.8595181693 steps=  128 RMS= 0.76149E-02                               t=     1386.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22645 E=    -118.684614066277     steps=  118 RMS= 0.73117E-02 Markov E=    -120.206200852806     t=     1386.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22646 E=    -120.206896651902     steps=   83 RMS= 0.43046E-02 Markov E=    -120.206200852806     t=     1386.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22647 E=    -118.961635111207     steps=   93 RMS= 0.71882E-02 Markov E=    -120.206896651902     t=     1386.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22648 E=    -120.206440591046     steps=   69 RMS= 0.65828E-02 Markov E=    -120.206896651902     t=     1386.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22649 E=    -119.552488684249     steps=  100 RMS= 0.73371E-02 Markov E=    -120.206440591046     t=     1386.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22650 E=    -119.496935737152     steps=  160 RMS= 0.57780E-02 Markov E=    -120.206440591046     t=     1387.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22651 E=    -119.488591213806     steps=  138 RMS= 0.67938E-02 Markov E=    -120.206440591046     t=     1387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22652 E=    -120.072663885240     steps=   76 RMS= 0.68829E-02 Markov E=    -120.206440591046     t=     1387.2
guidesymopt> initial guidesym value for identity orientation=    -19.83930675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54759532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18295552     iterations=    12 aa    -0.852771        -1.71625       -0.628519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38865948     iterations=    17 aa     0.890244         1.91231        0.226103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95552149     iterations=    12 aa     0.310868        0.247632       -0.884059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31724227     iterations=    15 aa      1.00255       -0.157716        -1.90553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38025296     iterations=     8 aa    -0.848474        -2.22235        -1.20183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01527360     iterations=     9 aa      2.38527        0.305942       -0.295907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08970558     iterations=     4 aa     0.337307        -1.20160       -0.247968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18295552     iterations=    10 aa     -1.85235        0.348373E-01     2.50352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92028560     iterations=    10 aa     0.793148        0.264278E-01     2.29169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36670128     iterations=     6 aa     0.933217        0.951605        -2.87207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36670128     iterations=    13 aa      2.43159        0.335196        0.891514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11460304     iterations=    12 aa      1.75060        0.373780         1.45065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18361964     iterations=     7 aa    -0.334952       -0.154147         2.66550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22386417     iterations=     8 aa     0.993830        0.639403       -0.401127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22386417     iterations=    10 aa    -0.643871         1.33244         2.09376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22386417     iterations=    13 aa     -1.46226        -1.32009       -0.846757E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93218023     iterations=     8 aa     -1.71909        -1.75331       -0.688933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22386417     iterations=     7 aa      1.32752       -0.173350        -1.61454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13077945     iterations=    13 aa     -2.53493        0.364289       -0.285983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31724227     iterations=    12 aa     0.598361E-01    0.909848         1.18819    
guidesymopt> BEST orientation guidesym value     -20.54759532     for aa      1.347376216         2.134753030        -1.335908152     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0726639     RMS=    0.6882860136E-02
guidesymcheck> mean and sd:         0.4759542498        0.3537466049 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4557616995        0.3140038861 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22653 E=    -118.942097711090     steps=   95 RMS= 0.72814E-02 Markov E=    -120.072663885240     t=     1387.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22654 E=    -119.453446900351     steps=  127 RMS= 0.76418E-02 Markov E=    -120.072663885240     t=     1387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22655 E=    -119.468492821735     steps=   75 RMS= 0.60450E-02 Markov E=    -120.072663885240     t=     1387.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22656 E=    -120.074631903344     steps=   69 RMS= 0.58396E-02 Markov E=    -120.072663885240     t=     1387.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22657 E=    -119.504167486795     steps=  101 RMS= 0.58226E-02 Markov E=    -120.074631903344     t=     1387.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22658 E=    -120.305811574558     steps=  129 RMS= 0.55285E-02 Markov E=    -120.074631903344     t=     1387.5
guidesymopt> initial guidesym value for identity orientation=    -19.81543365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95610453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98740321     iterations=    10 aa     0.548861E-01     2.73163        0.343226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36102386     iterations=    12 aa     -1.88840        -1.25974       -0.875407E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15775888     iterations=     5 aa      1.22904        0.657212E-01    0.558422E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03454902     iterations=     5 aa    -0.412216         2.08497         2.27838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15100491     iterations=    10 aa     -2.55696        0.107109       -0.262193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53872895     iterations=    11 aa    -0.494191        -1.08652        0.632708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51624822     iterations=    10 aa      1.94588       -0.722037        0.365630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11364454     iterations=     8 aa     -1.38104         1.07745       -0.441639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51624822     iterations=    16 aa    -0.237810         1.15168        -1.27822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30907597     iterations=    15 aa     -1.66050        -2.60126       -0.389265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98740321     iterations=     9 aa    -0.283237       -0.363813       -0.149311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21454302     iterations=    11 aa     -1.51700        -1.21699        -1.16092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53872895     iterations=    23 aa     -1.32983        0.247570        -1.68238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30907597     iterations=    11 aa     0.351693         3.24336        0.346021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51624822     iterations=    13 aa     0.557304         1.32142        -2.30039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21454302     iterations=    11 aa      1.29956        0.837826        -1.53632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30499623     iterations=    12 aa     0.965792       -0.996595E-01    -1.92083    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95610453     iterations=    16 aa     -1.12067         1.83308       -0.158936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15100491     iterations=    12 aa      1.10408        -2.83718        0.944889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13784913     iterations=     9 aa      2.35544        -1.40145       -0.558589    
guidesymopt> BEST orientation guidesym value     -20.95610453     for aa     0.2291777514         2.276373868       -0.8809070337     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3058116     RMS=    0.5528541368E-02
guidesymcheck> mean and sd:         0.4086400064        0.3378835281 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5643542979        1.5643542979       -2.3923059538
guidesymcheck> mean and sd:         0.3861962376        0.2941761484 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22659 E=    -119.645438104330     steps=   99 RMS= 0.45525E-02 Markov E=    -120.305811574558     t=     1387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22660 E=    -119.840424904156     steps=   76 RMS= 0.62879E-02 Markov E=    -120.305811574558     t=     1387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22661 E=    -119.127758831191     steps=  154 RMS= 0.69761E-02 Markov E=    -120.305811574558     t=     1387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22662 E=    -120.347103789060     steps=   70 RMS= 0.57373E-02 Markov E=    -120.305811574558     t=     1387.8
guidesymopt> initial guidesym value for identity orientation=    -19.90969345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46545123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44267795     iterations=    23 aa    -0.688832E-01    0.254882        -1.15033    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46545123     iterations=    10 aa     0.945401         1.44135         2.77424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26456891     iterations=     8 aa      2.05001       -0.348325         1.17086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44267795     iterations=     9 aa     -3.32042        0.255144       -0.253463    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83283458     iterations=    12 aa      1.05871       -0.177761         1.33883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17731128     iterations=     7 aa    -0.206785        0.369459         1.47051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41836039     iterations=     9 aa     -1.70562        -1.50979       -0.142658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60911540     iterations=    24 aa      1.24730         1.06872        -2.85601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00796505     iterations=     8 aa     0.448184        -2.40070        -1.41109    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83283458     iterations=    14 aa     0.883396E-01    -1.03669        -1.06965    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83283458     iterations=    24 aa     -2.34767       -0.123689E-01    0.992642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18180240     iterations=     7 aa    -0.497385        0.701372         1.33382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44267795     iterations=    19 aa     -1.10036        -2.82700       -0.356550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18180240     iterations=     9 aa    -0.244646        0.775494        0.748552    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83283458     iterations=    18 aa     0.374115       -0.925979       -0.524794    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83283458     iterations=    11 aa     -1.51852         1.53375        0.127556    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83283458     iterations=    11 aa     0.782740       -0.613636        0.432358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17253696     iterations=     8 aa     -1.62326       -0.883024        -1.71039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60911540     iterations=    13 aa    -0.592152        0.862998       -0.354525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83283458     iterations=    19 aa    -0.904664         1.97090       -0.276795    
guidesymopt> BEST orientation guidesym value     -20.83283458     for aa     0.3741150056       -0.9259785696       -0.5247938003     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3471038     RMS=    0.5737332396E-02
guidesymcheck> mean and sd:         0.4552433150        0.3642056031 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.8994396248        1.8994396248       -3.7756255353
guidesymcheck> mean and sd:         0.4844418412        0.4761702180 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.9383034960        4.8377431207       -3.7756255353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22663 E=    -119.064663647631     steps=  131 RMS= 0.62970E-02 Markov E=    -120.347103789060     t=     1387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22664 E=    -120.153740684283     steps=  119 RMS= 0.58306E-02 Markov E=    -120.347103789060     t=     1388.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22665 E=    -120.333637349963     steps=   87 RMS= 0.54031E-02 Markov E=    -120.347103789060     t=     1388.0
guidesymopt> initial guidesym value for identity orientation=    -19.65034677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90672855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10439145     iterations=    18 aa    -0.231496        -2.03205        -1.48861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92177708     iterations=     7 aa     -1.34689       -0.101049        -2.01512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38103640     iterations=    12 aa     0.643003        -1.36544         2.12862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01162165     iterations=     7 aa     0.793411E-01     1.09815        0.587841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00491460     iterations=     8 aa     -2.23031        -1.22433        0.211074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38103640     iterations=     8 aa    -0.641564         2.16063         1.34865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06731843     iterations=     7 aa     -1.37504        -1.79607        0.345994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06331694     iterations=    16 aa     0.610208        0.650209         2.60052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98454214     iterations=     7 aa     0.887494E-01     2.84523        0.724933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38103640     iterations=    16 aa      1.80122        0.829197       -0.433547    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90672855     iterations=     9 aa      2.50962         1.41978        -1.56074    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90672855     iterations=    14 aa      1.06881         2.18940        -1.19477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04816801     iterations=    12 aa     -1.43498       -0.442608        -2.51163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10962067     iterations=    14 aa      1.87771        -1.87757         1.06099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01162165     iterations=    10 aa      2.26190        -1.27410         1.55151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10962067     iterations=     7 aa     -2.58076       -0.195329       -0.974126    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38103640     iterations=    23 aa      1.93036       -0.963745         3.01909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10439145     iterations=    10 aa      1.02606        -1.46568       -0.512228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38103640     iterations=    10 aa     0.153051E-01    -1.31185         1.42622    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90672855     iterations=    13 aa     0.282715       -0.983622       -0.691042    
guidesymopt> BEST orientation guidesym value     -20.90672855     for aa     0.2827150237       -0.9836223004       -0.6910421459     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3336373     RMS=    0.5403131803E-02
guidesymcheck> mean and sd:         0.4085395126        0.3578300369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.0799139943        2.0799139943       -3.6748093856
guidesymcheck> mean and sd:         0.4129943258        0.3450984702 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5547323335        1.6494568924       -2.3928183802
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22666 E=    -120.072695625414     steps=   64 RMS= 0.75589E-02 Markov E=    -120.333637349963     t=     1388.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22667 E=    -120.245106294638     steps=   82 RMS= 0.56120E-02 Markov E=    -120.333637349963     t=     1388.2
guidesymopt> initial guidesym value for identity orientation=    -19.73214449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92683725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92683725     iterations=    17 aa      1.18027        0.774801         2.65308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31579712     iterations=    10 aa     -1.15984        -1.91094        -1.33672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06441967     iterations=     9 aa     -1.04409        -1.76670       -0.213511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24301661     iterations=     9 aa     0.248152        0.912472         1.23566    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92683725     iterations=    19 aa     -2.39949       -0.283374         1.09923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18534473     iterations=     7 aa    -0.985105        0.109584       -0.874897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18195946     iterations=     6 aa    -0.523511        0.449221       -0.468499    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92683725     iterations=    17 aa     0.529436       -0.820780       -0.156564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86457775     iterations=    10 aa     0.518458        0.826580E-04    -1.98161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04496611     iterations=     9 aa     -1.05947        -1.03986       -0.540789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59748890     iterations=     8 aa    -0.517978        0.855547       -0.513448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24301661     iterations=     9 aa     -1.27447        -1.89721        0.357367    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92683725     iterations=    11 aa     0.673623       -0.707944        0.188506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09255291     iterations=    22 aa     0.840658E-01   -0.754657        0.124428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13181699     iterations=    16 aa      1.90586       -0.898262         1.70908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16036303     iterations=     9 aa    -0.144837        0.214516       -0.891720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99800830     iterations=    13 aa      2.50188       -0.412753        -1.49529    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92683725     iterations=    10 aa     0.983523       -0.315498         1.10298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26476295     iterations=     7 aa    -0.451342       -0.683453        0.277640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12339117     iterations=     9 aa    -0.299128        0.822970         1.50819    
guidesymopt> BEST orientation guidesym value     -20.92683725     for aa     0.6736227011       -0.7079444395        0.1885056402     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2451063     RMS=    0.5611996795E-02
guidesymcheck> mean and sd:         0.4416053864        0.3793476975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.3434797377        2.3434797377       -3.6601895140
guidesymcheck> mean and sd:         0.4359597279        0.3332751190 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5504908047        2.1181781666       -3.4143342135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22668 E=    -119.510131910158     steps=   98 RMS= 0.77837E-02 Markov E=    -120.245106294638     t=     1388.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22669 E=    -120.253990277255     steps=   81 RMS= 0.79875E-02 Markov E=    -120.245106294638     t=     1388.3
guidesymopt> initial guidesym value for identity orientation=    -19.72468057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84179065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47687247     iterations=     9 aa      1.62924        -1.44316       -0.386513E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55436420     iterations=     7 aa      2.17372       -0.503025        -1.21142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03763671     iterations=    14 aa     0.217167       -0.730972        0.635332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05691620     iterations=    12 aa      1.39709       -0.473751        -1.07900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47687247     iterations=    12 aa    -0.741826        0.617753       -0.622891E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18849105     iterations=    10 aa    -0.571358        0.576115        -2.39893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03058279     iterations=     8 aa     0.851694        0.813854        -2.24620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05354202     iterations=    14 aa     0.804488        -1.33509        -1.53535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29044115     iterations=    15 aa     -2.08949       -0.151896       -0.584796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03763671     iterations=    13 aa    -0.778369         2.29299        0.346049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55436420     iterations=    14 aa      1.37366         1.44273        0.566966E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03763671     iterations=    10 aa    -0.521337       -0.612106        -1.25520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18849105     iterations=    15 aa      2.44726        -1.05517       -0.652748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02177480     iterations=     7 aa     0.677488         1.27659       -0.635312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11332688     iterations=     8 aa     0.273668         1.70219       -0.768730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01960950     iterations=    16 aa      2.59412        -1.47848        0.426475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29044115     iterations=     9 aa     -1.37043         2.31432        -1.64637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16976793     iterations=    14 aa     -1.55723        -1.79821       -0.218473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17143123     iterations=     8 aa    -0.118995         2.41709         1.67482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93473835     iterations=    10 aa    -0.924946         1.72600         1.07664    
guidesymopt> BEST orientation guidesym value     -20.84179065     for aa     0.9739305099         2.236663632        -1.132826765     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2539903     RMS=    0.7987465636E-02
guidesymcheck> mean and sd:         0.4451001679        0.3328426421 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5103307770        1.5103307770       -3.4150683820
guidesymcheck> mean and sd:         0.4413795205        0.3710789145 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.3752362570        3.5296007944       -3.6912327674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22670 E=    -119.191731750251     steps=  105 RMS= 0.58460E-02 Markov E=    -120.253990277255     t=     1388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22671 E=    -120.253093386520     steps=   79 RMS= 0.62417E-02 Markov E=    -120.253990277255     t=     1388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22672 E=    -120.252575824420     steps=   88 RMS= 0.67348E-02 Markov E=    -120.253093386520     t=     1388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22673 E=    -120.542444152460     steps=   99 RMS= 0.48969E-02 Markov E=    -120.252575824420     t=     1388.5
guidesymopt> initial guidesym value for identity orientation=    -19.71976679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82720291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24353741     iterations=    14 aa     -1.58894         2.31620       -0.777491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06237415     iterations=    10 aa     -2.05296       -0.105630         1.77522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51019646     iterations=     8 aa      2.10746       -0.982959        -1.50030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24247336     iterations=    35 aa     0.117609E-01    0.781189         1.38885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51019646     iterations=    16 aa      1.20565         1.52639        0.137787    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82720291     iterations=    16 aa     -1.78250         1.20420        0.354920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09081923     iterations=     9 aa    -0.544109         2.90564        0.442948    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82720291     iterations=     7 aa      1.20607        0.277592         2.01476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91411968     iterations=    10 aa      1.37401       -0.907333        -1.21524    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82720291     iterations=    17 aa      1.21548        0.737795         2.54683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07367036     iterations=     9 aa    -0.291096         1.70255        -2.61328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99718904     iterations=    16 aa     -2.29327        0.157817E-02    -2.01032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99306721     iterations=     9 aa     0.598023        -1.15204        -1.58757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85070994     iterations=     9 aa     0.280961         2.19368         1.82727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83942091     iterations=    15 aa     0.334132E-01     1.10597        0.580553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99718904     iterations=    17 aa    -0.928021E-01     1.44263        0.220740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27902274     iterations=    10 aa     0.916515       -0.792009         2.78567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37119707     iterations=    12 aa    -0.794903        0.436536        0.109878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99718904     iterations=    13 aa     -1.08222        -1.41020       -0.861548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83942091     iterations=     8 aa     -1.00568        -1.79595       -0.194832    
guidesymopt> BEST orientation guidesym value     -20.82720291     for aa      1.215479717        0.7377948347         2.546827667     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5424442     RMS=    0.4896887963E-02
guidesymcheck> mean and sd:         0.4234664513        0.3385931028 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4296945890        0.3525212535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5570681481        1.8477394995       -3.5152473331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22674 E=    -120.143320637291     steps=   62 RMS= 0.79751E-02 Markov E=    -120.542444152460     t=     1388.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22675 E=    -119.633698769714     steps=  144 RMS= 0.63976E-02 Markov E=    -120.542444152460     t=     1388.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22676 E=    -120.217788415481     steps=   77 RMS= 0.63826E-02 Markov E=    -120.542444152460     t=     1388.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22677 E=    -119.813838497928     steps=  108 RMS= 0.69518E-02 Markov E=    -120.542444152460     t=     1388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22678 E=    -120.542835317296     steps=   83 RMS= 0.68925E-02 Markov E=    -120.542444152460     t=     1388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22679 E=    -119.692755109567     steps=   62 RMS= 0.73100E-02 Markov E=    -120.542835317296     t=     1388.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22680 E=    -120.541780434213     steps=   58 RMS= 0.69315E-02 Markov E=    -120.542835317296     t=     1388.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22681 E=    -120.539678331403     steps=   89 RMS= 0.76713E-02 Markov E=    -120.541780434213     t=     1389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22682 E=    -120.541568967662     steps=   59 RMS= 0.78642E-02 Markov E=    -120.539678331403     t=     1389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22683 E=    -119.400687957474     steps=  150 RMS= 0.73487E-02 Markov E=    -120.541568967662     t=     1389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22684 E=    -119.993983850146     steps=   88 RMS= 0.69223E-02 Markov E=    -120.541568967662     t=     1389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22685 E=    -119.694244851329     steps=  101 RMS= 0.53629E-02 Markov E=    -120.541568967662     t=     1389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22686 E=    -118.646419850387     steps=  105 RMS= 0.67867E-02 Markov E=    -120.541568967662     t=     1389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22687 E=    -119.399017716301     steps=  114 RMS= 0.68892E-02 Markov E=    -120.541568967662     t=     1389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22688 E=    -119.668979117995     steps=   96 RMS= 0.71234E-02 Markov E=    -120.541568967662     t=     1389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22689 E=    -120.541599091371     steps=   77 RMS= 0.63404E-02 Markov E=    -120.541568967662     t=     1389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22690 E=    -120.542288268857     steps=   63 RMS= 0.67102E-02 Markov E=    -120.541599091371     t=     1389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22691 E=    -119.125794630880     steps=  103 RMS= 0.70535E-02 Markov E=    -120.542288268857     t=     1389.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22692 E=    -120.541977488888     steps=   66 RMS= 0.70030E-02 Markov E=    -120.542288268857     t=     1389.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22693 E=    -120.541648026886     steps=   64 RMS= 0.61922E-02 Markov E=    -120.541977488888     t=     1389.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22694 E=    -120.541898993390     steps=   75 RMS= 0.64821E-02 Markov E=    -120.541648026886     t=     1389.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22695 E=    -119.369500355220     steps=   77 RMS= 0.51882E-02 Markov E=    -120.541898993390     t=     1389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22696 E=    -120.197913058418     steps=   61 RMS= 0.57343E-02 Markov E=    -120.541898993390     t=     1389.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22697 E=    -119.730545165060     steps=   62 RMS= 0.70949E-02 Markov E=    -120.541898993390     t=     1389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22698 E=    -119.772106194696     steps=  129 RMS= 0.70512E-02 Markov E=    -120.541898993390     t=     1389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22699 E=    -118.885279619373     steps=  183 RMS= 0.78418E-02 Markov E=    -120.541898993390     t=     1389.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22700 E=    -119.971488549609     steps=  183 RMS= 0.66920E-02 Markov E=    -120.541898993390     t=     1390.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22701 E=    -119.383502808424     steps=   91 RMS= 0.77498E-02 Markov E=    -120.541898993390     t=     1390.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22702 E=    -120.286778443497     steps=  210 RMS= 0.56463E-02 Markov E=    -120.541898993390     t=     1390.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22703 E=    -118.497895616800     steps=  130 RMS= 0.76932E-02 Markov E=    -120.541898993390     t=     1390.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22704 E=    -118.838917636108     steps=   95 RMS= 0.52505E-02 Markov E=    -120.541898993390     t=     1390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22705 E=    -119.441062973273     steps=  159 RMS= 0.74108E-02 Markov E=    -120.541898993390     t=     1390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22706 E=    -120.103614632388     steps=   65 RMS= 0.63677E-02 Markov E=    -120.541898993390     t=     1390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22707 E=    -120.541129373156     steps=   64 RMS= 0.79939E-02 Markov E=    -120.541898993390     t=     1390.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22708 E=    -119.318609525545     steps=  131 RMS= 0.72748E-02 Markov E=    -120.541129373156     t=     1390.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22709 E=    -120.255043834330     steps=   98 RMS= 0.75217E-02 Markov E=    -120.541129373156     t=     1390.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22710 E=    -119.714826237356     steps=   98 RMS= 0.68422E-02 Markov E=    -120.541129373156     t=     1390.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22711 E=    -118.192768532824     steps=   96 RMS= 0.78257E-02 Markov E=    -120.541129373156     t=     1390.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22712 E=    -119.315807075244     steps=   86 RMS= 0.68407E-02 Markov E=    -120.541129373156     t=     1390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22713 E=    -119.827149872034     steps=   68 RMS= 0.62980E-02 Markov E=    -120.541129373156     t=     1390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22714 E=    -119.310992622793     steps=  138 RMS= 0.65516E-02 Markov E=    -120.541129373156     t=     1390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22715 E=    -118.754180971839     steps=  122 RMS= 0.75532E-02 Markov E=    -120.541129373156     t=     1390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22716 E=    -119.052953218891     steps=  132 RMS= 0.53625E-02 Markov E=    -120.541129373156     t=     1391.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22717 E=    -120.542141547087     steps=   75 RMS= 0.67060E-02 Markov E=    -120.541129373156     t=     1391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22718 E=    -120.039530272518     steps=  136 RMS= 0.76710E-02 Markov E=    -120.542141547087     t=     1391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22719 E=    -118.513984574315     steps=   95 RMS= 0.60167E-02 Markov E=    -120.542141547087     t=     1391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22720 E=    -119.309275229624     steps=  136 RMS= 0.48226E-02 Markov E=    -120.542141547087     t=     1391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22721 E=    -120.540511566789     steps=   66 RMS= 0.74889E-02 Markov E=    -120.542141547087     t=     1391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22722 E=    -119.043859469273     steps=  163 RMS= 0.78335E-02 Markov E=    -120.540511566789     t=     1391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22723 E=    -120.542824455663     steps=  107 RMS= 0.77097E-02 Markov E=    -120.540511566789     t=     1391.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22724 E=    -119.553068305611     steps=   83 RMS= 0.64497E-02 Markov E=    -120.542824455663     t=     1391.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22725 E=    -118.637337384301     steps=  116 RMS= 0.62485E-02 Markov E=    -120.542824455663     t=     1391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22726 E=    -118.780335705504     steps=  123 RMS= 0.50573E-02 Markov E=    -120.542824455663     t=     1391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22727 E=    -120.197917808421     steps=   85 RMS= 0.78360E-02 Markov E=    -120.542824455663     t=     1391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22728 E=    -120.541490219917     steps=   70 RMS= 0.68082E-02 Markov E=    -120.542824455663     t=     1391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22729 E=    -120.336201832773     steps=   78 RMS= 0.69577E-02 Markov E=    -120.541490219917     t=     1391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22730 E=    -120.067130097702     steps=  113 RMS= 0.52505E-02 Markov E=    -120.541490219917     t=     1391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22731 E=    -120.037922434139     steps=   82 RMS= 0.72696E-02 Markov E=    -120.541490219917     t=     1391.9
guidesymopt> initial guidesym value for identity orientation=    -19.77165547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21678310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13398643     iterations=     9 aa     -1.90642         1.50157         1.39121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34088304     iterations=    14 aa     0.803801        -1.08464        -2.89606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14042350     iterations=     9 aa     -1.57222       -0.931047        0.957973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45760651     iterations=     9 aa     -1.24323         1.38134        -2.64145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23846839     iterations=    10 aa     0.432236        0.377950        -2.01769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50222931     iterations=    17 aa     -1.05518        0.685560       -0.129211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15807289     iterations=     8 aa    -0.212555       -0.160468         1.79215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17575300     iterations=    24 aa     0.784828        0.737100        0.241946E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15807289     iterations=     9 aa    -0.474905E-01    0.288436        -2.29474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82186775     iterations=     7 aa      1.70085        -1.08847         2.20773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34088304     iterations=    20 aa     0.957557       -0.521745        -2.15142    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45213637     iterations=    14 aa    -0.527957       -0.602494       -0.108651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15267364     iterations=     8 aa    -0.598014       -0.791603E-01   -0.410706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43279238     iterations=     7 aa    -0.931179       -0.661305         2.15902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26073716     iterations=     9 aa     -1.19280         1.84364        -1.39247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45213637     iterations=    13 aa     -2.40749         1.67491         1.23929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45760651     iterations=    16 aa     0.122250         2.03738        0.950013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14042350     iterations=     5 aa     -1.51577        0.904645       -0.605646    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21678310     iterations=    14 aa     -1.53022         1.50075        0.150442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20246350     iterations=     7 aa    -0.153309         1.34579       -0.158444    
guidesymopt> BEST orientation guidesym value     -21.21678310     for aa     -1.530216551         1.500750535        0.1504419490     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0379224     RMS=    0.7269570115E-02
guidesymcheck> mean and sd:         0.4195550223        0.4052449907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3850980688        0.3425031396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5793589516        1.7102606995       -3.5219304385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22732 E=    -119.571268889351     steps=   97 RMS= 0.64802E-02 Markov E=    -120.037922434139     t=     1392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22733 E=    -119.721988148748     steps=   83 RMS= 0.77132E-02 Markov E=    -120.037922434139     t=     1392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22734 E=    -119.343162870145     steps=   58 RMS= 0.71672E-02 Markov E=    -120.037922434139     t=     1392.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22735 E=    -118.933948705754     steps=   99 RMS= 0.64664E-02 Markov E=    -120.037922434139     t=     1392.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22736 E=    -120.040381019444     steps=   66 RMS= 0.58462E-02 Markov E=    -120.037922434139     t=     1392.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22737 E=    -119.625386934976     steps=   95 RMS= 0.52882E-02 Markov E=    -120.040381019444     t=     1392.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22738 E=    -119.289919156938     steps=   64 RMS= 0.79395E-02 Markov E=    -120.040381019444     t=     1392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22739 E=    -119.286012661369     steps=   85 RMS= 0.79931E-02 Markov E=    -120.040381019444     t=     1392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22740 E=    -119.681603535314     steps=   99 RMS= 0.65406E-02 Markov E=    -120.040381019444     t=     1392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22741 E=    -119.400082649755     steps=  109 RMS= 0.77079E-02 Markov E=    -120.040381019444     t=     1392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22742 E=    -120.039235586595     steps=   55 RMS= 0.78485E-02 Markov E=    -120.040381019444     t=     1392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22743 E=    -119.815972839318     steps=   94 RMS= 0.72639E-02 Markov E=    -120.039235586595     t=     1392.5
guidesymopt> initial guidesym value for identity orientation=    -19.62071842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03008566    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45398638     iterations=    19 aa     -1.19123       -0.203443         1.30034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90319704     iterations=     8 aa     -1.95644        -2.23094       -0.215914E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79900541     iterations=    13 aa     -2.37904       -0.888887         1.31006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78323288     iterations=    12 aa     -1.89834        0.399506        -1.78030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96480733     iterations=     9 aa     0.417557       -0.656763        -1.78508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25057495     iterations=    21 aa      2.15526        0.337821       -0.851496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45398638     iterations=     9 aa      2.04449       -0.313557        0.514259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20198349     iterations=    19 aa      1.92159        -1.32614        0.307689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27398540     iterations=    13 aa     -2.47927        0.906201E-01   -0.901269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09864455     iterations=    14 aa     -1.33580       -0.412996        0.810258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20198349     iterations=    14 aa     0.516914        -2.29939       -0.440983    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79900541     iterations=    12 aa      1.18481        0.881746         2.73282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93185248     iterations=     8 aa      1.84395        -1.49385        0.609877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44667656     iterations=     6 aa     -1.06513        -1.33202         2.15223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38732940     iterations=    13 aa      1.64071         1.61562        0.720875E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92446242     iterations=     8 aa      1.21421        0.992291        0.688530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29205928     iterations=     9 aa    -0.586585        -1.17354        0.584663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44667656     iterations=     7 aa      1.88564        0.363151        0.849961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10624919     iterations=     6 aa     0.107717         1.54873       -0.814284E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96480733     iterations=     7 aa     -2.21599         1.16066       -0.349659    
guidesymopt> BEST orientation guidesym value     -20.79900541     for aa     -2.379037450       -0.8888871521         1.310056503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8159728     RMS=    0.7263874998E-02
guidesymcheck> mean and sd:         0.4458826580        0.3936433676 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.6454069702        1.6454069702       -3.6009274872
       5        1.7075850211        1.7075850211       -2.9118376302
guidesymcheck> suggest replacing atom        5 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22744 E=     -119.2390093014 steps=   65 RMS= 0.77086E-02                               t=     1392.6
guidesymcheck> suggest replacing atom       52 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22745 E=     -119.1160783060 steps=  114 RMS= 0.66563E-02                               t=     1392.6
guidesymcheck> mean and sd:         0.4092820367        0.3455023975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8041257857        1.8807073743       -3.8016666322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22746 E=    -118.208139667580     steps=  152 RMS= 0.69748E-02 Markov E=    -119.815972839318     t=     1392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22747 E=    -119.914456272822     steps=   87 RMS= 0.78472E-02 Markov E=    -119.815972839318     t=     1392.8
guidesymopt> initial guidesym value for identity orientation=    -19.71482790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34370723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15233858     iterations=    22 aa      1.27545        -2.05286        -1.40786    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03446535     iterations=    12 aa     0.520632       -0.844040       -0.192640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19720208     iterations=    21 aa     0.173855        -2.86264        0.768270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59622131     iterations=    20 aa     0.851741        -1.92770       -0.729789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43700001     iterations=     9 aa      1.76905        -1.81812        -1.77200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10382085     iterations=    21 aa      1.13645        0.871465        -2.28439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12525792     iterations=     8 aa     -1.59322        0.257338        0.644973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53865031     iterations=    13 aa     -1.15876        0.511450        0.633017E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11590672     iterations=    13 aa     -2.02538         1.50784       -0.473872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48114895     iterations=    10 aa     0.884016       -0.936022        -2.68833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19354643     iterations=    14 aa     0.607994        0.891287        0.291158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55191975     iterations=    18 aa      1.03969         2.12104        0.307556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11590672     iterations=    12 aa     0.611412       -0.340763       -0.822609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43700001     iterations=    12 aa     0.598718        -1.42525         2.08986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43700001     iterations=     9 aa     -1.06352       -0.614120       -0.360742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15233858     iterations=     9 aa     0.882030        -2.40983        -1.56880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19720208     iterations=     9 aa     -2.51540        0.955295       -0.515926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21747160     iterations=     8 aa    -0.685500E-01    -2.02516        -2.29690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10382085     iterations=    16 aa    -0.350101        -2.09608       -0.682053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55191975     iterations=    11 aa     -1.14470         2.40760         1.05610    
guidesymopt> BEST orientation guidesym value     -21.03446535     for aa     0.5206322881       -0.8440398639       -0.1926397060     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9144563     RMS=    0.7847203215E-02
guidesymcheck> mean and sd:         0.4052822028        0.3450249846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5629752732        1.5629752732       -4.0205792677
guidesymcheck> mean and sd:         0.4361700856        0.3925627393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22748 E=    -119.449446389761     steps=  108 RMS= 0.61640E-02 Markov E=    -119.914456272822     t=     1392.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22749 E=    -119.514736192556     steps=  106 RMS= 0.61497E-02 Markov E=    -119.914456272822     t=     1392.9
guidesymopt> initial guidesym value for identity orientation=    -19.75631885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47953115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30712241     iterations=    10 aa     -1.32591       -0.257471        0.712206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40838834     iterations=    13 aa      2.04058       -0.498374         2.06552    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89382790     iterations=     4 aa    -0.321072        -1.10876        -1.68968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23085351     iterations=    10 aa    -0.843223         2.12785         1.45682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07241032     iterations=    13 aa     -1.32775       -0.228743E-01     2.10826    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89382790     iterations=    13 aa     -1.56089         1.46792        0.191435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47953115     iterations=    21 aa     0.653753        0.948916        -2.56155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30712241     iterations=    15 aa      1.58659         1.24576         1.21543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42134390     iterations=    11 aa     -1.36731        -1.80886        0.232055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00039445     iterations=    15 aa      1.86787        -2.22261       -0.161846    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89382790     iterations=    17 aa      1.22750        0.610033         2.44878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98310499     iterations=     9 aa    -0.561479       -0.506386        -2.02681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35835043     iterations=    12 aa     -1.76572        -1.77125        0.947501E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14327599     iterations=     6 aa     -1.24831        -1.50245        0.105746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91059993     iterations=    15 aa    -0.842976       -0.714294        -1.43814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04064729     iterations=    11 aa     -1.63024       -0.353215        0.731937    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89382790     iterations=    11 aa    -0.321720E-01     2.23058       -0.730470    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89382790     iterations=    18 aa    -0.981761         1.90575       -0.207515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44700747     iterations=    11 aa     0.162596        -2.27835        -1.05729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47953115     iterations=    12 aa      2.47089        0.588121        0.956950    
guidesymopt> BEST orientation guidesym value     -20.89382790     for aa    -0.3210717773        -1.108759559        -1.689675378     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5147362     RMS=    0.6149690166E-02
guidesymcheck> mean and sd:         0.4304224738        0.3745816323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5790103024        1.5790103024       -3.3702144096
guidesymcheck> mean and sd:         0.4389994071        0.3885643623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.8955325163        3.1803773734       -3.3785281184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22750 E=    -118.301480211228     steps=  136 RMS= 0.60062E-02 Markov E=    -119.514736192556     t=     1393.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22751 E=    -119.439186907593     steps=   94 RMS= 0.75007E-02 Markov E=    -119.514736192556     t=     1393.1
guidesymopt> initial guidesym value for identity orientation=    -19.97018267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86275335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06408405     iterations=    13 aa    -0.417334E-01   -0.952500        -2.16427    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86275335     iterations=     9 aa     0.436354       -0.893721       -0.349547    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23488858     iterations=    10 aa     -1.22691       -0.576947         1.05793    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86275335     iterations=    21 aa     0.614023       -0.775362        0.457708E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58808428     iterations=    17 aa     0.648825E-01     1.03169         1.49461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06397805     iterations=     6 aa     0.205095        -1.79982        0.291785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59239012     iterations=    12 aa     -1.15992       -0.596470E-01     1.13021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28252150     iterations=    11 aa      1.87174        -1.19544       -0.158061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12566532     iterations=     7 aa     0.431168         2.96377        0.109555    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19335187     iterations=    11 aa     -1.08067         1.36074         1.27258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16689516     iterations=    12 aa     0.412861       -0.833443        -2.33822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12566532     iterations=    13 aa     0.539195E-01   -0.178452         1.80608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07225862     iterations=     9 aa     -2.27386        -1.30586        -1.36171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49152349     iterations=     9 aa    -0.968362       -0.565247         2.44945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58808428     iterations=     7 aa     0.770280        0.524410       -0.181837    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86275335     iterations=    11 aa     0.195802         2.26793       -0.819331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06397805     iterations=    15 aa      1.92608       -0.974161         1.58945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07225862     iterations=    11 aa      2.44908       -0.305438         1.18071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51497805     iterations=    21 aa     -1.40502        -1.80098        0.829555E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98655361     iterations=    19 aa      2.02073       -0.379331         1.17209    
guidesymopt> BEST orientation guidesym value     -20.86275335     for aa     0.8642331725E-01    -1.035444842        -1.026258167     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4391869     RMS=    0.7500694806E-02
guidesymcheck> mean and sd:         0.4421706337        0.3748256561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6373955458        1.6373955458       -3.5607204587
guidesymcheck> mean and sd:         0.4477860692        0.4071300103 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.2666721662        3.9040677120       -3.5607204587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22752 E=    -119.326067737285     steps=   76 RMS= 0.63828E-02 Markov E=    -119.439186907593     t=     1393.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22753 E=    -119.842076960360     steps=  106 RMS= 0.64330E-02 Markov E=    -119.439186907593     t=     1393.2
guidesymopt> initial guidesym value for identity orientation=    -19.85609369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73502154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33128992     iterations=    11 aa      2.37029        -1.34193        -1.13770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34205156     iterations=    11 aa     0.757511        -1.17552         2.19205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28213561     iterations=    11 aa      1.14171        -2.05050         1.53708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25410953     iterations=    10 aa     -1.48316        0.687541         2.01891    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19108240     iterations=    11 aa    -0.498270E-01     2.06149         1.95711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26938802     iterations=    18 aa    -0.705255         1.66874        0.304869E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43782646     iterations=     9 aa     -1.28309       -0.338342       -0.896382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19108240     iterations=    10 aa    -0.623599        -1.64337         1.49126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11101486     iterations=     8 aa     0.258967       -0.460671E-01     1.49894    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10725786     iterations=     9 aa     0.644490         2.25173        -1.04738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21786932     iterations=     9 aa     0.713348        0.347068E-01   -0.950414E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41516903     iterations=    14 aa    -0.695038         1.59678       -0.658637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51557029     iterations=     6 aa     -1.88225         1.98451        -1.23625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51557029     iterations=    23 aa     0.914188       -0.517256        -2.04712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12691254     iterations=    15 aa    -0.525746         2.11680        -1.55294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06933139     iterations=     8 aa     -1.97450        0.492612        -1.94788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21786932     iterations=    10 aa    -0.810755        -2.58809        0.930856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26938802     iterations=     9 aa      1.76316        0.431957         2.29284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06933139     iterations=    12 aa     0.778319        -1.60806         1.40635    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10725786     iterations=    10 aa    -0.803574         1.99431       -0.329802    
guidesymopt> BEST orientation guidesym value     -21.10725786     for aa    -0.8035736324         1.994309986       -0.3298021153     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8420770     RMS=    0.6433042561E-02
guidesymcheck> mean and sd:         0.4424497360        0.4641377478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.0176988620        3.0176988620       -3.5164670892
guidesymcheck> mean and sd:         0.4266464507        0.4128288704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.1937591766        5.2114580385       -3.5164670892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22754 E=    -120.250943609214     steps=  205 RMS= 0.77339E-02 Markov E=    -119.842076960360     t=     1393.4
guidesymopt> initial guidesym value for identity orientation=    -19.87380570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55814866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42933923     iterations=    10 aa    -0.148945E-02     2.20507       -0.763006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01631608     iterations=     9 aa    -0.752475E-02   -0.107646       -0.236745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01631608     iterations=    10 aa     -2.66705        -1.75537        0.148135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55498367     iterations=    13 aa     0.400451        0.716435        0.650122    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55814866     iterations=    12 aa     0.279275E-01    -1.34825         1.35507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38878376     iterations=     8 aa     -1.28380       -0.714351        -2.67403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99807365     iterations=     9 aa     0.243617        0.124986        -1.34289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97847647     iterations=     9 aa    -0.797423        -2.18640         2.34530    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61981786     iterations=    14 aa      2.41467        0.510708        0.880674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08105787     iterations=     7 aa     -1.53992       -0.679892        0.732396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15473089     iterations=     9 aa     0.516778         1.18057       -0.586735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44950963     iterations=    12 aa      1.95707         1.55035         1.33216    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61981786     iterations=    14 aa     0.830422        -2.19379       -0.528272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15473089     iterations=    10 aa    -0.754639        -1.74475       -0.460866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97847647     iterations=     6 aa     -1.41728        0.644264        0.588166E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55814866     iterations=    16 aa      2.05785        -1.12884        -1.59698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24982166     iterations=     9 aa      1.19519        0.412061       -0.862039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42933923     iterations=    13 aa      1.26190        0.639899         2.44167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55498367     iterations=    13 aa     -1.71366        -1.58816        0.303050E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08105787     iterations=    11 aa      1.43245       -0.530336       -0.463592    
guidesymopt> BEST orientation guidesym value     -20.61981786     for aa     0.8304221953        -2.193786316       -0.5282719458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2509436     RMS=    0.7733908107E-02
guidesymcheck> mean and sd:         0.4866239760        0.3490607844 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4663698770        0.3175269967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22755 E=    -120.263786773185     steps=  102 RMS= 0.79152E-02 Markov E=    -120.250943609214     t=     1393.5
guidesymopt> initial guidesym value for identity orientation=    -19.96630794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37978235    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20567444     iterations=    11 aa    -0.955617        -1.52580       -0.174487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32071655     iterations=    11 aa    -0.589358        0.369915E-01    0.787815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01169505     iterations=     5 aa      1.59224        0.339671E-01   -0.415138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01169505     iterations=     9 aa    -0.579551E-01     2.00409         1.92594    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55022010     iterations=    10 aa     -2.36180       -0.246565         1.08422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12983565     iterations=    10 aa      1.60457         2.33472       -0.198949    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43810547     iterations=    19 aa      1.36839        0.866132         2.05074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37978235     iterations=    10 aa    -0.430090        -1.01167        0.495259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01312823     iterations=     5 aa    -0.157339        0.145031         2.10884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37978235     iterations=    11 aa      1.01800        -1.10707         2.46251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18813944     iterations=    11 aa    -0.218258E-01     1.45153        -1.17803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37978235     iterations=    15 aa      2.00071        0.716773       -0.670028    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55022010     iterations=    14 aa     0.651506E-01    -1.05974        -1.13415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09840813     iterations=    11 aa      1.28904        0.703106        0.947077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37978235     iterations=    14 aa      2.05388        0.604696       -0.737475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13420956     iterations=    10 aa      1.43230       -0.564558       -0.353957    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88239025     iterations=    10 aa    -0.934157       -0.361453E-01     1.35316    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88239025     iterations=    15 aa     0.365678         1.03778        -2.25821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37978235     iterations=    11 aa     0.479756        -1.20318         1.86786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55022010     iterations=    10 aa    -0.986890E-01     2.23468       -0.728765    
guidesymopt> BEST orientation guidesym value     -20.88239025     for aa    -0.9341570594       -0.3614525177E-01     1.353155129     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2637868     RMS=    0.7915182725E-02
guidesymcheck> mean and sd:         0.4778044190        0.3908154220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7598982789        1.7598982789       -3.0057751313
guidesymcheck> mean and sd:         0.4712939975        0.3580892484 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22756 E=    -117.853161914574     steps=   78 RMS= 0.66860E-02 Markov E=    -120.263786773185     t=     1393.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22757 E=    -120.227357520352     steps=  104 RMS= 0.78669E-02 Markov E=    -120.263786773185     t=     1393.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22758 E=    -120.115099003717     steps=  105 RMS= 0.66840E-02 Markov E=    -120.263786773185     t=     1393.7
guidesymopt> initial guidesym value for identity orientation=    -20.21494585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31451841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42918648     iterations=    10 aa     -1.43363        0.893045       -0.919179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00327718     iterations=    13 aa     0.315454         2.11069        0.631072    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31451841     iterations=    10 aa    -0.933458        0.751059E-01     1.13758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86656101     iterations=    19 aa     0.629202         2.22352        0.378776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44132897     iterations=     5 aa      1.04406         2.77386       -0.651844E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44132897     iterations=    18 aa     0.543140        -3.27093       -0.842876E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91119364     iterations=    11 aa     0.664263       -0.821541       -0.204058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11542779     iterations=    14 aa     -2.01117        -1.05290       -0.248729    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31451841     iterations=    11 aa      1.63683        -1.55875       -0.743746E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42918648     iterations=    13 aa    -0.658830E-01    -2.19130         2.10563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40624515     iterations=    12 aa      1.44033       -0.179871       -0.138278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36871742     iterations=     7 aa    -0.252328        0.198728         1.33364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57342263     iterations=    10 aa     -2.12318       -0.979175        0.694627E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11542779     iterations=    12 aa    -0.225826         1.04000         1.97229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30717821     iterations=     6 aa     0.101650E-01    -2.02012        0.164478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11542779     iterations=     8 aa     0.998374       -0.315463        -1.88887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57981706     iterations=     7 aa     -1.06873        -1.39211        -1.09771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44132897     iterations=    11 aa      2.52265         1.65503       -0.211436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00327718     iterations=    12 aa     -1.00328       -0.467541       -0.835863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36871742     iterations=    12 aa      2.32918         2.29386        0.418888    
guidesymopt> BEST orientation guidesym value     -21.31451841     for aa     -1.441824601        -2.329803277        -1.281721608     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1150990     RMS=    0.6684043281E-02
guidesymcheck> mean and sd:         0.3734721434        0.2863930558 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3718023295        0.2838160117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22759 E=    -120.462814353953     steps=  105 RMS= 0.62303E-02 Markov E=    -120.115099003717     t=     1393.8
guidesymopt> initial guidesym value for identity orientation=    -20.35040355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85597290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59540132     iterations=    27 aa      2.96560         1.64904        0.308032    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39318048     iterations=    10 aa     -1.58043        -2.28567        -1.37599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39318048     iterations=    15 aa    -0.979386        0.231157E-01     1.15995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85597290     iterations=    30 aa     -2.27025       -0.144372        0.997158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44871107     iterations=    10 aa     0.332338       -0.662811       -0.572041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38651458     iterations=     7 aa     -1.38311         1.37528         1.87489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06581958     iterations=    16 aa      1.09756         1.78096        0.113023    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39318048     iterations=    13 aa    -0.899164        0.271112        0.663858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31843730     iterations=    22 aa      1.48919        0.622378        0.179373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47973955     iterations=     9 aa     -2.00797         2.23939        0.124276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93561525     iterations=    13 aa     0.797984        0.782673       -0.138784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93561525     iterations=     9 aa     -2.20878         1.05169        -1.47155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33834853     iterations=     7 aa    -0.431772       -0.364471        0.612176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22770930     iterations=     5 aa      1.53712       -0.148445E-01     2.33846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38651458     iterations=    10 aa     -1.99019        0.912080        -2.16727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36900705     iterations=     7 aa     -1.16334        0.146625E-01   -0.532020    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39318048     iterations=    12 aa     -1.01700       -0.324748         1.76424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75512934     iterations=     9 aa      1.78757        0.782339       -0.861415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78137621     iterations=    12 aa      1.90280         1.34735       -0.275741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06360611     iterations=     9 aa     -2.03330         1.88536        -1.29416    
guidesymopt> BEST orientation guidesym value     -21.39318048     for aa     -1.016995844       -0.3247476588         1.764237589     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4628144     RMS=    0.6230332260E-02
guidesymcheck> mean and sd:         0.4041161518        0.4909119821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.6812273732        3.6812273732       -3.8341151329
guidesymcheck> mean and sd:         0.3952169981        0.4546152291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        3.3343172396        7.0155446128       -3.8341151329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22760 E=    -119.665491297108     steps=  101 RMS= 0.62949E-02 Markov E=    -120.462814353953     t=     1393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22761 E=    -120.167097362528     steps=  171 RMS= 0.59820E-02 Markov E=    -120.462814353953     t=     1394.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22762 E=    -120.391762004070     steps=   66 RMS= 0.65949E-02 Markov E=    -120.462814353953     t=     1394.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22763 E=    -120.005776394550     steps=   79 RMS= 0.66070E-02 Markov E=    -120.462814353953     t=     1394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22764 E=    -119.584655685175     steps=   86 RMS= 0.79203E-02 Markov E=    -120.462814353953     t=     1394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22765 E=    -119.598755261638     steps=   86 RMS= 0.73972E-02 Markov E=    -120.462814353953     t=     1394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22766 E=    -120.107170331326     steps=   77 RMS= 0.77451E-02 Markov E=    -120.462814353953     t=     1394.2
guidesymopt> initial guidesym value for identity orientation=    -20.72894784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44627569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58273054     iterations=     5 aa     -1.44408        0.195074         2.20317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80551835     iterations=     8 aa     0.227283        0.210692       -0.704931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80551835     iterations=     8 aa     0.254359        -2.86356        0.232250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96307043     iterations=    14 aa     -3.06626       -0.578811        0.221880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00041063     iterations=    11 aa    -0.591943        0.156864        0.437199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76150673     iterations=     8 aa     0.513515         2.24788        -2.07309    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49742375     iterations=     7 aa    -0.286354        -1.16689        -1.79635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90953650     iterations=    15 aa    -0.450026        -2.74122       -0.369870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76150673     iterations=    17 aa     -1.61671       -0.763255         1.03138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85642730     iterations=     9 aa    -0.134468        0.132127       -0.312321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17220416     iterations=    17 aa    -0.358134        -1.24082        0.434759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23447197     iterations=     9 aa    -0.606802        0.577358        0.236116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.32733649     iterations=    22 aa      1.30887         1.67256       -0.141728E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17220416     iterations=    12 aa    -0.544136E-01     1.93527        0.767896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00041063     iterations=    25 aa     0.268475E-01    0.751019        -2.16061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94101530     iterations=    11 aa     -1.73993       -0.697970        -1.61997    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49742375     iterations=    10 aa    -0.833406        -1.13282        -2.45958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77421404     iterations=     8 aa    -0.614763E-01   -0.683531         2.03862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25092416     iterations=    12 aa     0.960618       -0.441493E-01    -1.46033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85872233     iterations=     8 aa      1.26872         1.67229         1.93319    
guidesymopt> BEST orientation guidesym value     -21.49742375     for aa    -0.2863542407        -1.166893960        -1.796351785     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1071703     RMS=    0.7745116192E-02
guidesymcheck> mean and sd:         0.3960159205        0.3042937648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6044652734        1.6044652734       -3.4527592012
guidesymcheck> mean and sd:         0.4298352752        0.3382481822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6819621074        2.1121175828       -3.1008036412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22767 E=    -120.116145485185     steps=   91 RMS= 0.46854E-02 Markov E=    -120.107170331326     t=     1394.3
guidesymopt> initial guidesym value for identity orientation=    -20.90678875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53079473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.22747070     iterations=     8 aa     -1.17766         1.24410         1.24863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95565912     iterations=     5 aa    -0.370235        -1.58311        0.332282    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.69179398     iterations=    25 aa      2.35186       -0.137818E-01    0.665103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78502982     iterations=    15 aa    -0.877620       -0.938707E-01    0.242735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14486058     iterations=     8 aa     0.411763         1.27243        -1.68069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16331694     iterations=     8 aa     0.818541       -0.170191         1.02507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.22747070     iterations=     7 aa    -0.474460        -1.51810       -0.392155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.81770554     iterations=    13 aa     -1.32928        -1.86419        0.247405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01982858     iterations=    10 aa     0.903036        0.540691         1.62922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94975197     iterations=     9 aa     0.500756        -1.85539         2.23630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06829235     iterations=    13 aa     0.174318       -0.131174       -0.547866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.53079473     iterations=    10 aa     -1.11018       -0.176142        -1.40047    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85608862     iterations=     8 aa      1.22714         1.45421         1.01681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.69179398     iterations=     9 aa      1.69415        -1.49720       -0.803873E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.81770554     iterations=    15 aa     0.855169        -1.01459        -2.87670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.69179398     iterations=     6 aa     0.183143         1.05652        -2.01866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.69179398     iterations=     8 aa    -0.597978        0.654530       -0.340300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95565912     iterations=     8 aa     -1.41261         1.29883         1.91847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.52928847     iterations=     9 aa     -1.92189        -1.79334         1.59698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14486058     iterations=     7 aa     0.790502        -1.83386       -0.316626    
guidesymopt> BEST orientation guidesym value     -21.81770554     for aa     0.8551693154        -1.014585475        -2.876699658     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1161455     RMS=    0.4685447844E-02
guidesymcheck> mean and sd:         0.3952843266        0.3229253637 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3727254912        0.2753317174 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22768 E=    -119.784041451444     steps=  153 RMS= 0.48971E-02 Markov E=    -120.116145485185     t=     1394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22769 E=    -120.446295607658     steps=  145 RMS= 0.76840E-02 Markov E=    -120.116145485185     t=     1394.5
guidesymopt> initial guidesym value for identity orientation=    -20.68130943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63335451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69080512     iterations=    18 aa     -1.16868       -0.779999        0.772906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64752469     iterations=    10 aa     0.251161        -2.44536         1.68512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14690928     iterations=    10 aa     -1.22227        0.133674        -2.32194    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.63335451     iterations=    17 aa     0.311188        0.853230        0.988069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61501790     iterations=    13 aa     0.924700         2.61840        0.750175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83293379     iterations=    12 aa    -0.271985E-01    0.223475        0.946330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.50584489     iterations=    10 aa      2.38673        0.427542        0.854832    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.63335451     iterations=    11 aa     0.622569        0.607007        0.150984    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20649750     iterations=    16 aa    -0.988117       -0.431906       -0.913728    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90601813     iterations=     7 aa    -0.650473         2.94152       -0.281133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14690928     iterations=    16 aa     0.420620       -0.955162         1.49346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87779860     iterations=    10 aa      1.46305       -0.541902       -0.268342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.50584489     iterations=    10 aa     0.973310E-01    -2.42753       -0.865581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64991296     iterations=     8 aa     -1.23454         1.30894        0.610035    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75086496     iterations=    14 aa     -2.41297       -0.390568        0.371316    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.63335451     iterations=    24 aa    -0.825977        -2.18087        0.534323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85245499     iterations=     8 aa      2.99065        0.817887       -0.207995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.46769714     iterations=     9 aa      1.06900       -0.315380         1.06336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.50584489     iterations=    11 aa      1.02190        -2.06695       -0.462637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85245499     iterations=     7 aa    -0.862318E-01   -0.120405        -1.27518    
guidesymopt> BEST orientation guidesym value     -21.63335451     for aa    -0.8259768547        -2.180865177        0.5343228641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4462956     RMS=    0.7684011350E-02
guidesymcheck> mean and sd:         0.3813472265        0.2738167766 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4087669201        0.3338038080 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.4167942931        1.5496577057       -3.5838907238
      45        1.5603100324        2.1334644357       -3.7867861793
guidesymcheck> suggest replacing atom       45 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22770 E=     -119.7060601945 steps=   99 RMS= 0.78473E-02                               t=     1394.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22771 E=     -119.6300652965 steps=   58 RMS= 0.65410E-02                               t=     1394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22772 E=    -120.212723963707     steps=   84 RMS= 0.70879E-02 Markov E=    -120.446295607658     t=     1394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22773 E=    -119.383225842233     steps=  143 RMS= 0.61847E-02 Markov E=    -120.446295607658     t=     1394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22774 E=    -120.113271269207     steps=   78 RMS= 0.68222E-02 Markov E=    -120.446295607658     t=     1394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22775 E=    -120.525706828023     steps=   70 RMS= 0.49427E-02 Markov E=    -120.446295607658     t=     1394.9
guidesymopt> initial guidesym value for identity orientation=    -20.73684372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07239990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86565774     iterations=     9 aa     -1.59118        0.613786       -0.525051    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07239990     iterations=    14 aa     0.249529        0.113730         1.43723    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32880844     iterations=     8 aa     -1.24574        0.359512        -2.13342    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.72306191     iterations=    13 aa     0.348236        -2.48844         1.01522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.25774646     iterations=    10 aa     0.479473         2.30600        0.472514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04619809     iterations=     8 aa     -1.46391        -1.95926        -1.47423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.59857315     iterations=    13 aa     0.162348        -1.12308        -1.16311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.59857315     iterations=    17 aa     -2.00219        -1.71981         1.54735    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.72306191     iterations=    12 aa     -2.11256       -0.865984       -0.294761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98653236     iterations=    11 aa     -2.07418       -0.141974        -2.03047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87750468     iterations=    16 aa    -0.943931        -1.47460        -1.06785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87750468     iterations=    14 aa     0.569447        -1.54467        0.326551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.31946791     iterations=     8 aa      2.14290        0.947967       -0.823494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13308634     iterations=    19 aa      1.54246         1.51714        0.393465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86565774     iterations=    10 aa     0.889433         1.46044         1.64401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.39594592     iterations=    11 aa      2.26097       -0.540890        0.473005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99947474     iterations=    10 aa      1.09373        -1.30420       -0.624835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.39594592     iterations=    15 aa      2.41003        0.416204        0.855988    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.72306191     iterations=    10 aa     -1.81024        -1.36312       -0.244157E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93138447     iterations=    11 aa     -1.85103        -2.26462       -0.231384E-01
guidesymopt> BEST orientation guidesym value     -21.72306191     for aa     -1.810239751        -1.363120114       -0.2441573939E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5257068     RMS=    0.4942688216E-02
guidesymcheck> mean and sd:         0.4066134321        0.5143338378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.9205474023        3.9205474023       -3.8586810041
guidesymcheck> mean and sd:         0.4527857605        0.6435476367 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        4.8255900251        8.7461374274       -3.8586810041
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22776 E=    -120.437013389547     steps=   99 RMS= 0.65724E-02 Markov E=    -120.525706828023     t=     1395.0
guidesymopt> initial guidesym value for identity orientation=    -20.63961283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49509179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.42756009     iterations=    10 aa     -1.01855        -1.10920        -2.50770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76787350     iterations=    11 aa     0.232561        -1.63634        0.854021    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.60008458     iterations=    14 aa     0.947890        0.185975E-01    -1.21999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49290166     iterations=     7 aa      1.20158        -1.81214        -1.03384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.42756009     iterations=    15 aa     -1.70765         1.19193        0.318363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.42756009     iterations=    10 aa     -1.67546         1.23203        0.288294    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.60008458     iterations=    17 aa      2.72373        -1.59165         1.39586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19245178     iterations=    12 aa      1.52392         1.44327       -0.174942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98797809     iterations=    12 aa      1.42700         1.81852        0.263043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.44853630     iterations=    13 aa     -2.06294        0.288829        0.713086    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.60008458     iterations=    14 aa     -1.41049        0.897296         3.33846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.44853630     iterations=     8 aa     0.751717       -0.853541       -0.252746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78474808     iterations=     9 aa    -0.537690E-01    0.170795        -1.31071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.44853630     iterations=    28 aa     -1.50821         1.32526       -0.180643E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.60008458     iterations=    15 aa     0.101595        0.973450         1.46885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.49509179     iterations=    11 aa    -0.745804        -2.47888        -1.17850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09450980     iterations=    15 aa     0.674723       -0.902950         1.91539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.49509179     iterations=    14 aa      1.64722         2.31927         1.37676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.49509179     iterations=    11 aa     0.317665         1.10268        -2.21973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87176710     iterations=    13 aa     -1.12155        0.983900       -0.424184    
guidesymopt> BEST orientation guidesym value     -21.60008458     for aa     0.9478895796        0.1859747284E-01    -1.219994789     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4370134     RMS=    0.6572439249E-02
guidesymcheck> mean and sd:         0.4023194168        0.3028428851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4866391723        1.4866391723       -3.6922377631
guidesymcheck> mean and sd:         0.4059775327        0.3079537675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4263182867        2.1740373213       -3.6890879867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22777 E=    -120.110173753572     steps=  121 RMS= 0.73849E-02 Markov E=    -120.437013389547     t=     1395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22778 E=    -119.810535819416     steps=  106 RMS= 0.73331E-02 Markov E=    -120.437013389547     t=     1395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22779 E=    -119.803172590539     steps=   90 RMS= 0.57220E-02 Markov E=    -120.437013389547     t=     1395.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22780 E=    -120.428375364662     steps=  111 RMS= 0.61798E-02 Markov E=    -120.437013389547     t=     1395.3
guidesymopt> initial guidesym value for identity orientation=    -20.83198687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.91919747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.73981955     iterations=    20 aa    -0.739875E-01     3.48875         1.16146    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.41639978     iterations=    13 aa    -0.609004       -0.718284       -0.584755    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18784427     iterations=     9 aa     -1.48200       -0.169192        0.790687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.67271588     iterations=    20 aa     -1.22684         1.67708       -0.107838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98172795     iterations=    12 aa    -0.803236E-01    0.267115        0.637539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.23223578     iterations=    10 aa      2.42267         1.64315        0.304187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23139629     iterations=     8 aa      2.05269        0.233876E-01     1.11489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96754854     iterations=     5 aa     -1.56602        0.711865       -0.582151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.67271588     iterations=    18 aa     0.445349       -0.983648       -0.531719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.67271588     iterations=    21 aa    -0.907418        -1.13951        -2.43138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.66402203     iterations=    11 aa    -0.245188        -1.53458        -1.85610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.41639978     iterations=     9 aa      1.23502       -0.580596         2.72646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.56098493     iterations=     7 aa      1.51271         1.66451        0.741164E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.56098493     iterations=     9 aa      1.75414         1.40884       -0.943225E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11782522     iterations=     8 aa     0.675136        -1.25295        0.144677    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08632685     iterations=     8 aa      1.03393         1.55162        0.210372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19684905     iterations=     9 aa     0.216409       -0.351412E-01     1.06915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.26832417     iterations=    13 aa     0.242448        -1.66821        0.577862E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20454314     iterations=    21 aa      2.15858       -0.877303         2.17346    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.91919747     iterations=    19 aa     0.833975        0.352407       -0.580986    
guidesymopt> BEST orientation guidesym value     -21.91919747     for aa     0.8950115088        0.2245901042       -0.8669644157     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4283754     RMS=    0.6179813155E-02
guidesymcheck> mean and sd:         0.3964072958        0.3062138416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3331299133        1.3331299133       -3.8237273647
guidesymcheck> mean and sd:         0.3839060056        0.2940527808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2790894530        1.8543813397       -3.6351415487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22781 E=    -119.653270601516     steps=  158 RMS= 0.56875E-02 Markov E=    -120.428375364662     t=     1395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22782 E=    -119.720406140967     steps=   92 RMS= 0.77573E-02 Markov E=    -120.428375364662     t=     1395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22783 E=    -119.182747120216     steps=   82 RMS= 0.63884E-02 Markov E=    -120.428375364662     t=     1395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22784 E=    -119.956040324963     steps=  110 RMS= 0.58101E-02 Markov E=    -120.428375364662     t=     1395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22785 E=    -119.345221091340     steps=   86 RMS= 0.61366E-02 Markov E=    -120.428375364662     t=     1395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22786 E=    -120.427402236203     steps=   75 RMS= 0.67141E-02 Markov E=    -120.428375364662     t=     1395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22787 E=    -120.870334627425     steps=  112 RMS= 0.78960E-02 Markov E=    -120.427402236203     t=     1395.7
guidesymopt> initial guidesym value for identity orientation=    -20.56956510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90557021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34500190     iterations=    10 aa    -0.947307       -0.696831         2.36045    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61766266     iterations=    12 aa     -2.39966        0.346248       -0.876498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72430786     iterations=    20 aa      2.74453       -0.343754       -0.422083E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69498692     iterations=    10 aa    -0.392204         2.19565         1.74819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20198906     iterations=    14 aa     0.376404        -1.06811        -1.00370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81851969     iterations=    10 aa     0.553524        -2.68662       -0.540645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74079191     iterations=     8 aa      1.01525        -1.08986        0.693035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74219669     iterations=    11 aa      1.58260       -0.835723       -0.424856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.34500190     iterations=    11 aa      1.77908        -1.37511       -0.189662E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70317324     iterations=    11 aa     0.582659         1.88303        -2.25713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72766622     iterations=    10 aa    -0.314364       -0.446083E-01     1.14435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55588155     iterations=    12 aa     -1.40953        -2.00503       -0.385872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74735256     iterations=     9 aa      2.93571        0.554814       -0.264349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74219669     iterations=     5 aa      1.62340        0.980892         1.04080    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61766266     iterations=    10 aa     0.322031        0.863091        0.915666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54051327     iterations=    10 aa     -1.34476         1.00241       -0.979247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46582400     iterations=     8 aa     0.612336         2.76423         1.20322    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.61766266     iterations=    10 aa     0.302798E-01    0.986691         1.51720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90557021     iterations=    10 aa      1.89984       -0.766267         1.76535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87808977     iterations=     8 aa    -0.895790         1.48890         1.60977    
guidesymopt> BEST orientation guidesym value     -21.61766266     for aa     0.3027977656E-01    0.9866913722         1.517198301     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8703346     RMS=    0.7895965988E-02
guidesymcheck> mean and sd:         0.3683234333        0.2833157140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3147133286        1.3147133286       -3.7120207496
guidesymcheck> mean and sd:         0.3604553386        0.2583017416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2164624329        1.6863753458       -3.6559225875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22788 E=    -120.508392535740     steps=  147 RMS= 0.65991E-02 Markov E=    -120.870334627425     t=     1395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22789 E=    -119.918220442332     steps=   90 RMS= 0.70205E-02 Markov E=    -120.870334627425     t=     1395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22790 E=    -120.871009289854     steps=   58 RMS= 0.72740E-02 Markov E=    -120.870334627425     t=     1395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22791 E=    -118.317229591826     steps=   90 RMS= 0.55369E-02 Markov E=    -120.871009289854     t=     1396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22792 E=    -119.511008063082     steps=   74 RMS= 0.53537E-02 Markov E=    -120.871009289854     t=     1396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22793 E=    -119.891117124751     steps=   95 RMS= 0.68005E-02 Markov E=    -120.871009289854     t=     1396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22794 E=    -120.060381367597     steps=   79 RMS= 0.77725E-02 Markov E=    -120.871009289854     t=     1396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22795 E=    -119.982928780905     steps=   78 RMS= 0.73585E-02 Markov E=    -120.871009289854     t=     1396.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22796 E=    -119.165557687070     steps=  133 RMS= 0.59499E-02 Markov E=    -120.871009289854     t=     1396.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22797 E=    -120.783182646571     steps=   60 RMS= 0.63699E-02 Markov E=    -120.871009289854     t=     1396.3
guidesymopt> initial guidesym value for identity orientation=    -20.59095909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93360217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87907217     iterations=    10 aa      1.35478        0.421249        -1.35058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59278087     iterations=     9 aa     0.621589        -2.27994        -1.38804    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01399158     iterations=    12 aa      1.65563         1.51282       -0.462751    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38669213     iterations=     8 aa    -0.847973        0.367627        0.500071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95899858     iterations=    14 aa     -2.20159         1.91373        0.225723E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83080522     iterations=    13 aa    -0.317064        0.597741E-01    0.454125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86012293     iterations=     8 aa     0.373812         1.99303         1.30381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72613315     iterations=    13 aa    -0.771247        0.380702         2.86923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96027704     iterations=     9 aa     -2.55069        0.415952        0.629041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.34427635     iterations=    13 aa     0.383568        -1.05937         2.11183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80145111     iterations=     9 aa    -0.495067       -0.923918        -1.15048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73628070     iterations=    10 aa      1.14081        -1.75312        -1.47032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80145111     iterations=     7 aa      2.58195        0.685643        -1.42269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96027704     iterations=    11 aa     -1.80112         1.69394        0.149652    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38669213     iterations=    12 aa    -0.988154       -0.238601E-01     1.29913    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.71618871     iterations=    18 aa    -0.115714        -2.39440        0.804476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83080522     iterations=     7 aa    -0.252732        0.201807       -0.512463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91048564     iterations=     8 aa      2.24676       -0.321381         1.82365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83080522     iterations=    10 aa      1.94342        -2.07341       -0.179514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.28723992     iterations=     7 aa      1.20398         1.23300         2.28004    
guidesymopt> BEST orientation guidesym value     -21.71618871     for aa    -0.1157140452        -2.394402730        0.8044764355     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7831826     RMS=    0.6369902866E-02
guidesymcheck> mean and sd:         0.3525260364        0.2496192137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3545103106        0.2736847022 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.2789948914        1.6598129221       -3.8165698075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22798 E=    -120.782708495581     steps=   67 RMS= 0.64835E-02 Markov E=    -120.783182646571     t=     1396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22799 E=    -119.936074865295     steps=  127 RMS= 0.75202E-02 Markov E=    -120.782708495581     t=     1396.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22800 E=    -120.782939180053     steps=   80 RMS= 0.67161E-02 Markov E=    -120.782708495581     t=     1396.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22801 E=    -118.864064099491     steps=   95 RMS= 0.49517E-02 Markov E=    -120.782939180053     t=     1396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22802 E=    -120.013909614450     steps=  135 RMS= 0.73985E-02 Markov E=    -120.782939180053     t=     1396.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22803 E=    -119.775089126144     steps=   91 RMS= 0.73059E-02 Markov E=    -120.782939180053     t=     1396.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22804 E=    -120.042424829951     steps=   90 RMS= 0.72579E-02 Markov E=    -120.782939180053     t=     1396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22805 E=    -119.893381976455     steps=   78 RMS= 0.64522E-02 Markov E=    -120.782939180053     t=     1396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22806 E=    -119.943754613625     steps=  241 RMS= 0.75727E-02 Markov E=    -120.782939180053     t=     1396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22807 E=    -120.783417039145     steps=   53 RMS= 0.62243E-02 Markov E=    -120.782939180053     t=     1396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22808 E=    -118.699433744946     steps=   86 RMS= 0.44247E-02 Markov E=    -120.783417039145     t=     1397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22809 E=    -120.895569900192     steps=   82 RMS= 0.78412E-02 Markov E=    -120.783417039145     t=     1397.0
guidesymopt> initial guidesym value for identity orientation=    -20.51695383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41112189    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41112189     iterations=    10 aa     0.650865        -2.22210       -0.637847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00240619     iterations=    11 aa    -0.101668         1.49238       -0.117217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21092792     iterations=    22 aa      1.45406         1.56011       -0.636794E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.60932913     iterations=    16 aa     0.822610        -1.16571        -3.01136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.34103707     iterations=    14 aa    -0.550299        -2.05249        0.606575    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.60932913     iterations=    12 aa    -0.667895         1.03940         2.59329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64916975     iterations=    12 aa    -0.431590       -0.238365E-01   -0.956963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16503514     iterations=    16 aa      1.97087         1.16341       -0.662803    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.60932913     iterations=     8 aa     -1.18776        -1.94770        0.320971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79482770     iterations=    13 aa     -1.27993       -0.532958        0.206430E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25893210     iterations=    11 aa     0.244892        -1.05354         1.90846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84543774     iterations=    15 aa     -1.02956         1.07564       -0.727807    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.60932913     iterations=     9 aa     -1.54663        -1.65216        0.104797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70790972     iterations=    13 aa    -0.280745        -1.00651       -0.758039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70790972     iterations=    14 aa      2.01439         1.35467        -1.21996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.34011744     iterations=     8 aa     0.977739       -0.316806E-01    0.775009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81444036     iterations=    11 aa    -0.790978         1.44963        -1.97697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16503514     iterations=    12 aa     -1.28702        0.552177        -2.76591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79482770     iterations=    15 aa    -0.527194E-01     2.12277         1.65260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.35612929     iterations=    12 aa     -1.41702        -2.49627         1.66968    
guidesymopt> BEST orientation guidesym value     -21.60932913     for aa     0.8226097260        -1.165714252        -3.011361923     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8955699     RMS=    0.7841208965E-02
guidesymcheck> mean and sd:         0.4423653662        0.5520107173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        4.1536088969        4.1536088969       -3.8674743815
guidesymcheck> mean and sd:         0.4172762676        0.4752415909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        3.5394386101        7.6930475070       -3.8674743815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22810 E=    -119.520888120939     steps=   84 RMS= 0.74017E-02 Markov E=    -120.895569900192     t=     1397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22811 E=    -119.566339926158     steps=  121 RMS= 0.57823E-02 Markov E=    -120.895569900192     t=     1397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22812 E=    -120.347206127043     steps=   81 RMS= 0.67077E-02 Markov E=    -120.895569900192     t=     1397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22813 E=    -119.761232158274     steps=   78 RMS= 0.66373E-02 Markov E=    -120.895569900192     t=     1397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22814 E=    -119.963494274509     steps=  135 RMS= 0.63956E-02 Markov E=    -120.895569900192     t=     1397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22815 E=    -119.554539578908     steps=  113 RMS= 0.57354E-02 Markov E=    -120.895569900192     t=     1397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22816 E=    -120.897032598647     steps=   65 RMS= 0.63022E-02 Markov E=    -120.895569900192     t=     1397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22817 E=    -120.756472936239     steps=   78 RMS= 0.64065E-02 Markov E=    -120.897032598647     t=     1397.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22818 E=    -120.532100616548     steps=  107 RMS= 0.69611E-02 Markov E=    -120.897032598647     t=     1397.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22819 E=    -120.805154611515     steps=   75 RMS= 0.63514E-02 Markov E=    -120.897032598647     t=     1397.6
guidesymopt> initial guidesym value for identity orientation=    -20.52215091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.95104803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.61301802     iterations=     9 aa    -0.205147        0.852453        -1.12866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.42414560     iterations=     8 aa      1.08402         1.84749        0.129591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06702613     iterations=    11 aa      1.27197         1.21303        -1.51703    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.95104803     iterations=    12 aa    -0.341424        -2.27485        0.703621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.61301802     iterations=    15 aa      2.05014         1.93465         1.23367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.42414560     iterations=    30 aa    -0.186961         2.25323        0.820496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06702613     iterations=    11 aa     0.387737         1.52506       -0.670728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.70010078     iterations=    12 aa      1.03407        0.528033         1.95705    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.95104803     iterations=    19 aa     0.728304        0.591556       -0.167923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.70010078     iterations=    15 aa     -2.23257        0.187695        0.583375    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.95104803     iterations=    12 aa     -1.64366        -1.46975       -0.482699E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.95104803     iterations=     9 aa      1.08006       -0.417009        -2.07978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.70010078     iterations=    16 aa      3.22776         1.10130        -1.43322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.70010078     iterations=    10 aa     -2.28161       -0.233923        0.779123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76921265     iterations=    18 aa    -0.911175        0.876580        0.144749    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97748498     iterations=    11 aa     -2.16080        -1.54818       -0.625887E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.42414560     iterations=    14 aa     -1.18533        0.137775        -1.88431    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77278751     iterations=     9 aa      1.55974         1.27825         1.53941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.70010078     iterations=    13 aa    -0.251140        -1.17819        -2.12732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.70010078     iterations=     6 aa      1.26403         2.37739        -1.39747    
guidesymopt> BEST orientation guidesym value     -21.95104803     for aa      1.080057353       -0.4170091309        -2.079780893     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8051546     RMS=    0.6351380264E-02
guidesymcheck> mean and sd:         0.3453705275        0.2925569549 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.2276714028        1.2276714028       -3.5654971029
      38        1.3229701715        1.3229701715       -3.5364080456
guidesymcheck> suggest replacing atom       38 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22820 E=     -120.3269633549 steps=   86 RMS= 0.69212E-02                               t=     1397.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22821 E=     -120.8065587695 steps=   39 RMS= 0.54733E-02                               t=     1397.7
guidesymcheck> mean and sd:         0.3378026472        0.2657263171 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.1674176797        1.7487898922       -3.6298802647
      38        1.2193909508        2.5423611223       -3.5269636802
guidesymcheck> suggest replacing atom       38 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22822 E=     -121.0767777648 steps=   60 RMS= 0.71686E-02                               t=     1397.7
guidesymcheck> suggest replacing atom       59 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22823 E=     -119.9240624916 steps=   62 RMS= 0.58305E-02                               t=     1397.8
guidesymcheck> new minimum improves the energy from     -120.8051546     to     -121.0767778    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22824 E=    -120.572492209500     steps=   63 RMS= 0.64712E-02 Markov E=    -121.076777764797     t=     1397.8
guidesymopt> initial guidesym value for identity orientation=    -20.55893808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45702390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97797334     iterations=    10 aa     -1.36810         2.87743       -0.619512    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.64198531     iterations=    13 aa    -0.490724        -1.23490        -2.35939    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.64198531     iterations=    16 aa     0.777459       -0.628977       -0.993826E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75828168     iterations=    12 aa      1.38009         2.62227       -0.150178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.58511760     iterations=    12 aa     0.133509        0.962957        -1.88767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89913361     iterations=    14 aa     0.883164        -1.64723         1.36924    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.84109732     iterations=    10 aa     -2.22322         1.49917        -1.27256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.58511760     iterations=    12 aa     -2.16495        -2.03258        -1.28612    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.84109732     iterations=    19 aa     -2.34845         1.05300        -1.16111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.58511760     iterations=    11 aa     0.770752        -2.25506       -0.537064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75828168     iterations=    14 aa      2.30450        -2.33838       -0.223552    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.84109732     iterations=    14 aa     -1.81223        -1.32411       -0.158536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.64198531     iterations=    11 aa     0.904695       -0.436331        0.323063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26665454     iterations=     8 aa      2.38774        0.983268       -0.611664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.58511760     iterations=    18 aa    -0.218288        -2.51282       -0.900553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26665454     iterations=    11 aa     0.337393         2.46528        0.253946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.64198531     iterations=    12 aa     0.248710         2.39037        -1.13732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.58511760     iterations=    20 aa    -0.440813        0.710134       -0.596989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82037396     iterations=    19 aa     0.980269        -2.14970        0.604261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95428932     iterations=    14 aa      1.58223        -1.08156        -1.02602    
guidesymopt> BEST orientation guidesym value     -21.84109732     for aa     -2.348449247         1.053003325        -1.161107114     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0767778     RMS=    0.6471203555E-02
guidesymcheck> mean and sd:         0.4051186319        0.5048350790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.5718272048        3.5718272048       -3.7548921632
guidesymcheck> mean and sd:         0.4285695077        0.5476803524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        3.8651088320        7.4369360368       -3.7548921632
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22825 E=    -120.766046913808     steps=   66 RMS= 0.67482E-02 Markov E=    -121.076777764797     t=     1397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22826 E=    -121.075662695513     steps=   56 RMS= 0.75268E-02 Markov E=    -121.076777764797     t=     1397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22827 E=    -121.076833174368     steps=   60 RMS= 0.72459E-02 Markov E=    -121.075662695513     t=     1397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22828 E=    -120.865645916569     steps=   87 RMS= 0.67997E-02 Markov E=    -121.076833174368     t=     1398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22829 E=    -120.752759012559     steps=   77 RMS= 0.63976E-02 Markov E=    -121.076833174368     t=     1398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22830 E=    -119.593671887927     steps=  108 RMS= 0.60600E-02 Markov E=    -121.076833174368     t=     1398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22831 E=    -121.076567451322     steps=   55 RMS= 0.70562E-02 Markov E=    -121.076833174368     t=     1398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22832 E=    -121.076486343896     steps=   54 RMS= 0.66915E-02 Markov E=    -121.076567451322     t=     1398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22833 E=    -120.702597369722     steps=   81 RMS= 0.60831E-02 Markov E=    -121.076486343896     t=     1398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22834 E=    -121.076904372106     steps=   56 RMS= 0.45247E-02 Markov E=    -121.076486343896     t=     1398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22835 E=    -121.076514412532     steps=   53 RMS= 0.67317E-02 Markov E=    -121.076904372106     t=     1398.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22836 E=    -121.075672485776     steps=   51 RMS= 0.78888E-02 Markov E=    -121.076514412532     t=     1398.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22837 E=    -120.274834791059     steps=  138 RMS= 0.65516E-02 Markov E=    -121.075672485776     t=     1398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22838 E=    -119.390720124183     steps=   91 RMS= 0.73645E-02 Markov E=    -121.075672485776     t=     1398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22839 E=    -120.185192078093     steps=  103 RMS= 0.59094E-02 Markov E=    -121.075672485776     t=     1398.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22840 E=    -121.076517444551     steps=  126 RMS= 0.73184E-02 Markov E=    -121.075672485776     t=     1398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22841 E=    -120.577093542061     steps=   84 RMS= 0.53181E-02 Markov E=    -121.076517444551     t=     1398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22842 E=    -119.339757410354     steps=   91 RMS= 0.55535E-02 Markov E=    -121.076517444551     t=     1398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22843 E=    -120.707464352509     steps=  104 RMS= 0.57089E-02 Markov E=    -121.076517444551     t=     1398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22844 E=    -121.068952761277     steps=   66 RMS= 0.69955E-02 Markov E=    -121.076517444551     t=     1398.8
guidesymopt> initial guidesym value for identity orientation=    -20.56689315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.99492667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94961088     iterations=    11 aa      2.63324       -0.859066        0.349336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03310572     iterations=    18 aa    -0.682191        -1.54418       -0.719126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91370604     iterations=    10 aa    -0.881230E-01     1.53323        0.800493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.69762508     iterations=    12 aa      1.88165         2.11985        -1.54009    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07039942     iterations=     9 aa     -1.38490         1.31635         2.44438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.66875356     iterations=    16 aa    -0.881581       -0.728938         2.55306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77087616     iterations=    13 aa     -1.22212        -1.79370        -1.58088    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.99492667     iterations=    14 aa      1.03022       -0.117877        -1.65043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.47461776     iterations=    12 aa      2.39436       -0.460922        -1.22030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02873727     iterations=    12 aa     -1.34340        0.101506       -0.366437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.69762508     iterations=     9 aa     0.941643       -0.365001        0.490402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.66875356     iterations=    11 aa    -0.389368        0.756851       -0.759880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.66875356     iterations=    12 aa     0.908985         3.07587         1.29783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.69762508     iterations=    13 aa     0.978089         1.00249         2.54431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.66875356     iterations=    11 aa    -0.912698       -0.885756E-01     1.47777    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07039942     iterations=    12 aa      1.73591        -1.70817         1.90141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.69762508     iterations=    12 aa     -2.00624        -1.58759         1.34732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.69762508     iterations=    16 aa     0.942225       -0.363805        0.492800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.69762508     iterations=    18 aa      1.27339         2.32307        -1.43157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03310572     iterations=     9 aa     -1.23308        -1.30026        -1.22018    
guidesymopt> BEST orientation guidesym value     -21.99492667     for aa     0.9218271780        0.2400484936       -0.9763821549     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0689528     RMS=    0.6995511972E-02
guidesymcheck> mean and sd:         0.3709015798        0.3429841305 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.4422293480        1.4422293480       -3.6009830842
      38        1.5226943219        1.5226943219       -3.2884955288
guidesymcheck> suggest replacing atom       38 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22845 E=     -119.9728473313 steps=   60 RMS= 0.78096E-02                               t=     1398.9
guidesymcheck> suggest replacing atom       41 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22846 E=     -120.6771735691 steps=  151 RMS= 0.74752E-02                               t=     1398.9
guidesymcheck> mean and sd:         0.3467034414        0.2958130322 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.3793087607        2.9020030826       -3.4763570909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22847 E=    -120.918234616060     steps=   66 RMS= 0.71612E-02 Markov E=    -121.068952761277     t=     1399.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22848 E=    -119.306018546496     steps=   88 RMS= 0.68416E-02 Markov E=    -121.068952761277     t=     1399.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22849 E=    -121.042605489453     steps=   65 RMS= 0.57435E-02 Markov E=    -121.068952761277     t=     1399.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22850 E=    -119.629162976275     steps=  101 RMS= 0.67696E-02 Markov E=    -121.068952761277     t=     1399.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22851 E=    -121.076521029242     steps=   57 RMS= 0.68099E-02 Markov E=    -121.068952761277     t=     1399.2
guidesymopt> initial guidesym value for identity orientation=    -20.56728595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45982894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.85089963     iterations=    12 aa    -0.358639         1.04745         2.06661    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.58238467     iterations=    15 aa    -0.329272E-01    0.919669        -1.55869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.62928346     iterations=    11 aa    -0.840926E-01    -1.16489        -1.79777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01663344     iterations=    13 aa      1.33308        -1.54412        -1.35780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73347647     iterations=     8 aa     0.494623        -1.30190       -0.148281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.29197701     iterations=     7 aa     -1.83487         2.03971        0.894899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81225541     iterations=    18 aa    -0.407126        -2.41375        -2.25526    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.85089963     iterations=    15 aa     0.454757        -2.41907        0.988906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.45982894     iterations=    14 aa     0.337094        -1.10696         1.68128    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78579410     iterations=    18 aa     0.256520       -0.476556E-01     2.62581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29197701     iterations=     6 aa      1.19968         2.15167       -0.551808E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.85089963     iterations=    19 aa      1.43490        -2.25894         1.26534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.46148259     iterations=    20 aa     0.867531       -0.847793         2.63294    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.85089963     iterations=    19 aa     -2.08495       -0.900594       -0.394749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.58238467     iterations=    13 aa      2.39056        0.984194         1.00206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.62928346     iterations=    13 aa     0.671089       -0.745721       -0.347399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78579410     iterations=    10 aa      2.63929        -1.90561       -0.240695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29197701     iterations=    10 aa     -1.59382         2.17616        0.838822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.58238467     iterations=    12 aa      1.89463        -1.33996        0.890336E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.85089963     iterations=    21 aa     -2.00876        -1.03749       -0.321710    
guidesymopt> BEST orientation guidesym value     -21.85089963     for aa     -2.008763188        -1.037494226       -0.3217097095     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0765210     RMS=    0.6809876838E-02
guidesymcheck> mean and sd:         0.4039540119        0.5081807037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        3.6035300150        3.6035300150       -3.7540869033
guidesymcheck> mean and sd:         0.4289193955        0.5491517023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        3.8383813032        7.4419113183       -3.7540869033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22852 E=    -120.711998800482     steps=   63 RMS= 0.74467E-02 Markov E=    -121.076521029242     t=     1399.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22853 E=    -120.124020753558     steps=   71 RMS= 0.69029E-02 Markov E=    -121.076521029242     t=     1399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22854 E=    -120.633398604662     steps=   93 RMS= 0.51557E-02 Markov E=    -121.076521029242     t=     1399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22855 E=    -121.098892668138     steps=   74 RMS= 0.62692E-02 Markov E=    -121.076521029242     t=     1399.4
guidesymopt> initial guidesym value for identity orientation=    -20.40024894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.89936897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89291282     iterations=     8 aa    -0.323117        -1.63857         2.00833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60222788     iterations=    12 aa    -0.800532        -1.38519        -1.60354    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.89936897     iterations=     8 aa     -2.33419       -0.197766       -0.732718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.49045486     iterations=    17 aa      2.22260       -0.455103        0.342092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77495050     iterations=    10 aa     0.397350        0.402787        -2.52595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.54537541     iterations=    14 aa     -1.99439        0.789304        0.386875    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.89936897     iterations=    14 aa     0.346783E-01    -2.38047        0.838154    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.89936897     iterations=    14 aa    -0.576739        -2.22448        0.574104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.54537541     iterations=    20 aa     -1.89948        0.969681        0.275454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77495050     iterations=    11 aa     0.523421        0.349892        -2.91787    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.89936897     iterations=     7 aa     -1.27643        -1.84179        0.201060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.42943069     iterations=     8 aa     0.974430       -0.813271         2.73204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.54537541     iterations=    13 aa      1.14117        0.259074         1.67194    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.89936897     iterations=    15 aa    -0.638922         1.04286         2.43905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.42943069     iterations=     9 aa    -0.134106       -0.889488        0.887241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.42943069     iterations=    15 aa    -0.637313       -0.596703       -0.363163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.49045486     iterations=    10 aa      2.31395        0.502971        0.762976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74020915     iterations=    12 aa     0.719501       -0.968144E-01    0.328270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64423652     iterations=     9 aa      1.34873        -1.14103       -0.371387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89291282     iterations=    20 aa     -1.33545        0.405294E-01   -0.296079    
guidesymopt> BEST orientation guidesym value     -21.89936897     for aa      1.048622297       -0.5018100312        -2.241265827     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0988927     RMS=    0.6269167236E-02
guidesymcheck> mean and sd:         0.3681501407        0.3389437614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4215903277        1.4215903277       -3.6443990411
guidesymcheck> mean and sd:         0.3474930592        0.2945990252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2885592779        2.0054914524       -3.5129735456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22856 E=    -120.910188333187     steps=  102 RMS= 0.69890E-02 Markov E=    -121.098892668138     t=     1399.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22857 E=    -119.087232592239     steps=  113 RMS= 0.77869E-02 Markov E=    -121.098892668138     t=     1399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22858 E=    -121.098056125487     steps=   64 RMS= 0.65242E-02 Markov E=    -121.098892668138     t=     1399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22859 E=    -120.723128021155     steps=  124 RMS= 0.71950E-02 Markov E=    -121.098056125487     t=     1399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22860 E=    -120.980344018522     steps=   68 RMS= 0.59859E-02 Markov E=    -121.098056125487     t=     1399.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22861 E=    -120.474490745187     steps=   71 RMS= 0.70915E-02 Markov E=    -121.098056125487     t=     1399.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22862 E=    -121.076299637810     steps=   96 RMS= 0.78673E-02 Markov E=    -121.098056125487     t=     1399.8
guidesymopt> initial guidesym value for identity orientation=    -20.51965867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.99464849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.59848185     iterations=    23 aa      1.08757       -0.243883E-01     1.22455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90607518     iterations=    13 aa     0.358044         1.44176        0.316084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.59848185     iterations=    12 aa     -2.27125       -0.491258         1.01775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86753777     iterations=    12 aa    -0.581085       -0.119173         2.46033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.52884222     iterations=    18 aa      2.35908        0.286583        0.701927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.45276789     iterations=     8 aa     -1.66821         1.93853         1.38720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36738157     iterations=    11 aa      1.30974       -0.603160         2.77419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04437173     iterations=     6 aa     0.956798        0.930752       -0.124008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.59848185     iterations=    12 aa     0.987593       -0.315958        0.705870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01328656     iterations=     8 aa     -1.20400         1.12906         1.18470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.59848185     iterations=    16 aa     -2.07699        -1.48436         1.37107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68410996     iterations=    13 aa     -1.60503        -1.02925        -2.28564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90607518     iterations=    11 aa      1.51925        0.544087        -1.25646    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.99464849     iterations=    15 aa     0.869051        0.344788       -0.746081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01328656     iterations=     7 aa     0.813645        -1.44905        0.688483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01058005     iterations=     9 aa     -1.23498       -0.544546        0.472833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25305958     iterations=     7 aa     -2.19961         1.75450        0.996551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01328656     iterations=     6 aa      1.41793        -1.08570         1.28592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.59848185     iterations=    11 aa     -2.00392        0.785682        0.379323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.52884222     iterations=     8 aa    -0.684295        0.540696       -0.190048    
guidesymopt> BEST orientation guidesym value     -21.99464849     for aa     0.8690511408        0.3447884531       -0.7460809754     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0762996     RMS=    0.7867312167E-02
guidesymcheck> mean and sd:         0.3698579777        0.3419364579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4227791152        1.4227791152       -3.6329483142
guidesymcheck> mean and sd:         0.3498005785        0.3054476653 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.2698353451        2.0313565660       -3.5499340155
      38        1.4379691940        2.8312045414       -3.3988201341
guidesymcheck> suggest replacing atom       38 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22863 E=     -121.0773782889 steps=   27 RMS= 0.57726E-02                               t=     1399.8
guidesymcheck> suggest replacing atom       59 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22864 E=     -119.0634354162 steps=   65 RMS= 0.65805E-02                               t=     1399.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22865 E=    -120.488535966321     steps=  123 RMS= 0.64104E-02 Markov E=    -121.076299637810     t=     1399.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22866 E=    -120.420361062474     steps=   71 RMS= 0.64289E-02 Markov E=    -121.076299637810     t=     1400.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22867 E=    -120.249599477330     steps=   72 RMS= 0.56821E-02 Markov E=    -121.076299637810     t=     1400.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22868 E=    -120.909121709029     steps=   80 RMS= 0.77232E-02 Markov E=    -121.076299637810     t=     1400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22869 E=    -120.184470115238     steps=  106 RMS= 0.46612E-02 Markov E=    -121.076299637810     t=     1400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22870 E=    -119.389964580698     steps=   63 RMS= 0.67796E-02 Markov E=    -121.076299637810     t=     1400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22871 E=    -119.340866598252     steps=  112 RMS= 0.58728E-02 Markov E=    -121.076299637810     t=     1400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22872 E=    -118.642023469110     steps=  118 RMS= 0.76962E-02 Markov E=    -121.076299637810     t=     1400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22873 E=    -120.194925315950     steps=   95 RMS= 0.65985E-02 Markov E=    -121.076299637810     t=     1400.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22874 E=    -119.645779966895     steps=  216 RMS= 0.57947E-02 Markov E=    -121.076299637810     t=     1400.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22875 E=    -121.077415641311     steps=   79 RMS= 0.70598E-02 Markov E=    -121.076299637810     t=     1400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22876 E=    -119.697884997648     steps=  102 RMS= 0.72071E-02 Markov E=    -121.077415641311     t=     1400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22877 E=    -119.252744283663     steps=  136 RMS= 0.45820E-02 Markov E=    -121.077415641311     t=     1400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22878 E=    -120.733211330589     steps=   72 RMS= 0.70872E-02 Markov E=    -121.077415641311     t=     1400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22879 E=    -119.814475667716     steps=   99 RMS= 0.77444E-02 Markov E=    -121.077415641311     t=     1400.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22880 E=    -121.076687033062     steps=   74 RMS= 0.71436E-02 Markov E=    -121.077415641311     t=     1400.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22881 E=    -119.098989155436     steps=  105 RMS= 0.66032E-02 Markov E=    -121.076687033062     t=     1400.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22882 E=    -121.075386820992     steps=   64 RMS= 0.70337E-02 Markov E=    -121.076687033062     t=     1400.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22883 E=    -121.076679287432     steps=   60 RMS= 0.56310E-02 Markov E=    -121.075386820992     t=     1401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22884 E=    -119.303051374742     steps=  111 RMS= 0.47947E-02 Markov E=    -121.076679287432     t=     1401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22885 E=    -119.658534575960     steps=   65 RMS= 0.71528E-02 Markov E=    -121.076679287432     t=     1401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22886 E=    -120.674182186340     steps=  192 RMS= 0.65674E-02 Markov E=    -121.076679287432     t=     1401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22887 E=    -121.068354080524     steps=   80 RMS= 0.68169E-02 Markov E=    -121.076679287432     t=     1401.2
guidesymopt> initial guidesym value for identity orientation=    -20.55355369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.00261147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.64814598     iterations=    15 aa      1.55365         2.20537        -1.47789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91375143     iterations=    10 aa    -0.495045        0.448259E-01     1.72619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.64814598     iterations=     8 aa    -0.123481         2.29715       -0.936556    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.00261147     iterations=     9 aa    -0.479049E-02     1.01137         1.46681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.00261147     iterations=    15 aa     -1.22340        -1.87304        0.230564    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.00261147     iterations=    11 aa     -2.38292        0.773831        -1.09566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76823420     iterations=     7 aa      2.11497         2.14829       -0.211375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88107698     iterations=    12 aa     -1.07311       -0.900590        0.753656E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.00261147     iterations=    12 aa     0.990414       -0.931870        -2.76275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.64814598     iterations=     8 aa     0.499514       -0.897659       -0.695776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.61327866     iterations=    16 aa    -0.618968E-02     1.01919        -1.81363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81375183     iterations=     7 aa    -0.431983        0.168498         2.13365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05349522     iterations=    18 aa    -0.712291         1.55537        -2.07755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.61327866     iterations=    16 aa     0.459412         1.10660        -2.52237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.61327866     iterations=    10 aa      1.39657         2.55952         1.35425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28844711     iterations=     8 aa    -0.103586       -0.699072        0.579477    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.00261147     iterations=    16 aa     -2.39917        0.370417       -0.960368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.61327866     iterations=    28 aa     0.299126         3.26679         1.34583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05349522     iterations=    15 aa    -0.785711        -1.27467         1.45882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.46258394     iterations=    17 aa    -0.733017       -0.706859       -0.328528    
guidesymopt> BEST orientation guidesym value     -22.00261147     for aa    -0.4790490418E-02     1.011369953         1.466811401     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0683541     RMS=    0.6816901911E-02
guidesymcheck> mean and sd:         0.3704464333        0.3411489041 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5251376759        1.5251376759       -3.2827181712
guidesymcheck> mean and sd:         0.3462577784        0.2977081156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4170917857        2.9422294617       -3.2827181712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22888 E=    -121.068901085866     steps=   95 RMS= 0.68178E-02 Markov E=    -121.068354080524     t=     1401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22889 E=    -119.728357057280     steps=  106 RMS= 0.57683E-02 Markov E=    -121.068901085866     t=     1401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22890 E=    -121.076734169559     steps=  116 RMS= 0.64791E-02 Markov E=    -121.068901085866     t=     1401.5
guidesymopt> initial guidesym value for identity orientation=    -20.52239939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46362913    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.61686873     iterations=    13 aa     0.996831         1.14523         2.72268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.46362913     iterations=    13 aa     0.769261         2.14115        0.294351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87058516     iterations=    14 aa     -1.46661       -0.253918       -0.760477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.47872568     iterations=    11 aa     -1.12132       -0.137909        -1.52133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94214363     iterations=     9 aa     -1.07667       -0.927269        0.649611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.46362913     iterations=    18 aa      2.32840        -1.59876        -1.33533    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.11985453     iterations=     9 aa      1.03812       -0.651946        -2.43864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.58711352     iterations=    15 aa      1.17653        -1.99808       -0.516190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.47872568     iterations=    10 aa    -0.609805         2.22898        0.981244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93172758     iterations=    10 aa    -0.430594E-01     1.49251       -0.664979E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.11985453     iterations=    12 aa    -0.704002        -2.17092        0.512878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.61686873     iterations=    29 aa    -0.247977        -1.19679        -1.92563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94214363     iterations=    10 aa    -0.887421         1.62688        -2.18698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.47872568     iterations=     9 aa    -0.601522       -0.812284       -0.538280E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54936649     iterations=    10 aa    -0.282468         1.65517        -1.64911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94214363     iterations=     9 aa      1.05781         1.51385        0.920776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.46362913     iterations=    17 aa     -2.16824         1.76255         1.31891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63437586     iterations=    10 aa     -1.49431       -0.202911         2.24502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.54259266     iterations=    13 aa      2.49026        0.429920        0.844762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04501015     iterations=     8 aa      1.66380        0.762653        0.410737    
guidesymopt> BEST orientation guidesym value     -22.11985453     for aa      1.038120460       -0.6519459218        -2.438643963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0767342     RMS=    0.6479077627E-02
guidesymcheck> mean and sd:         0.3475103959        0.3184757647 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.3941008241        1.3941008241       -3.6306166357
      41        1.3994472549        1.3994472549       -3.6175440540
guidesymcheck> suggest replacing atom       41 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22891 E=     -120.6097908247 steps=   83 RMS= 0.78365E-02                               t=     1401.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22892 E=     -120.0244548851 steps=   59 RMS= 0.65989E-02                               t=     1401.6
guidesymcheck> mean and sd:         0.3214816814        0.2605816206 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22893 E=    -120.176649625522     steps=   76 RMS= 0.49877E-02 Markov E=    -121.076734169559     t=     1401.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22894 E=    -120.348172701480     steps=   90 RMS= 0.63806E-02 Markov E=    -121.076734169559     t=     1401.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22895 E=    -118.198598552122     steps=  174 RMS= 0.78055E-02 Markov E=    -121.076734169559     t=     1401.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22896 E=    -120.144563543362     steps=  104 RMS= 0.63716E-02 Markov E=    -121.076734169559     t=     1401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22897 E=    -120.585984018019     steps=  101 RMS= 0.78512E-02 Markov E=    -121.076734169559     t=     1401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22898 E=    -121.098681828460     steps=   81 RMS= 0.60074E-02 Markov E=    -121.076734169559     t=     1402.0
guidesymopt> initial guidesym value for identity orientation=    -20.42390597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37579036    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.81612371     iterations=    12 aa    -0.150007         1.02727         1.72639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.36037826     iterations=    12 aa    -0.601771        0.517477        0.141105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.39526760     iterations=    19 aa    -0.651703         2.10162       -0.665440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.39526760     iterations=    16 aa     -1.40215        -2.56539         1.59847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53949577     iterations=    15 aa     -1.46541       -0.406999         1.12472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83909120     iterations=     8 aa     -2.77353       -0.683436       -0.983074E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83909120     iterations=     9 aa    -0.230592        0.406715         3.18181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.37579036     iterations=    23 aa      2.42100       -0.982345        -1.34703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.39526760     iterations=    16 aa    -0.557998        -1.21755        -2.31735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78261238     iterations=     9 aa     -1.17656         1.90463         1.76059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.37579036     iterations=    18 aa      2.41676       -0.163553        -1.09992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63672729     iterations=     6 aa     0.389495       -0.674733        -1.37229    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.37579036     iterations=     7 aa     -2.98717        0.802500         1.53936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.39526760     iterations=    15 aa     -1.20597         1.77005       -0.325394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.39526760     iterations=    10 aa     -2.15351        0.381488        0.607273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.37579036     iterations=    17 aa    -0.799824       -0.582071       -0.622066    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.81612371     iterations=    10 aa    -0.801551        -2.13617        0.461823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.39526760     iterations=    14 aa     -2.16456        -1.19928         1.28710    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.81612371     iterations=    18 aa     -1.80451        -1.33494       -0.155287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.36037826     iterations=    11 aa     0.786816        0.875498        -2.80775    
guidesymopt> BEST orientation guidesym value     -21.81612371     for aa    -0.8015511850        -2.136165688        0.4618228186     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0986818     RMS=    0.6007438686E-02
guidesymcheck> mean and sd:         0.3711733645        0.3636613044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3107727470        2.3107727470       -3.7268000922
guidesymcheck> mean and sd:         0.3768927833        0.3416750991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4273419621        3.7381147091       -3.7268000922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22899 E=    -119.589807885196     steps=  191 RMS= 0.73768E-02 Markov E=    -121.098681828460     t=     1402.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22900 E=    -120.851802868238     steps=   99 RMS= 0.72512E-02 Markov E=    -121.098681828460     t=     1402.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22901 E=    -120.599850504473     steps=   99 RMS= 0.58616E-02 Markov E=    -121.098681828460     t=     1402.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22902 E=    -121.096526697032     steps=   55 RMS= 0.73355E-02 Markov E=    -121.098681828460     t=     1402.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22903 E=    -121.076850556869     steps=   58 RMS= 0.62077E-02 Markov E=    -121.096526697032     t=     1402.3
guidesymopt> initial guidesym value for identity orientation=    -20.53126130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39350229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07881781     iterations=    16 aa    -0.940918E-01    -1.75563         2.23042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89963502     iterations=    10 aa     0.338783       -0.155782        -2.01051    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.90750493     iterations=    22 aa     0.505598        0.765711        0.381855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02828186     iterations=    10 aa    -0.962132E-01    -1.68795         1.90176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.27806850     iterations=     9 aa      1.06157         2.83739         1.33268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07881781     iterations=    12 aa     0.493090         2.13292         1.58277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.27806850     iterations=    11 aa    -0.573212        -1.28667         3.10124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30909652     iterations=    12 aa      1.29433        -1.97099       -0.190888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85652379     iterations=     6 aa     -1.76917        -1.14107        -1.18098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93634653     iterations=    12 aa     0.824612         1.32518       -0.939351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.39350229     iterations=    20 aa    -0.879688         2.22341         1.06009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86729874     iterations=     7 aa     -1.43680         1.12231        -1.99938    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84678950     iterations=    10 aa      1.03163        -2.46367       -0.444703E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07881781     iterations=    22 aa     0.854829         1.88732         1.35611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84678950     iterations=     8 aa     0.866440        -2.52885       -0.869494E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02828186     iterations=     8 aa      1.76079        0.225106       -0.299122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02828186     iterations=     7 aa     -1.37457        0.558829        -1.18982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89963502     iterations=    11 aa     0.340027       -0.138065        -1.92103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58849839     iterations=    16 aa    -0.949469E-01   -0.916496        -3.02141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86729874     iterations=     7 aa     -1.09451         1.97934         1.96344    
guidesymopt> BEST orientation guidesym value     -21.90750493     for aa     0.5055975282        0.7657110303        0.3818547743     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0768506     RMS=    0.6207676976E-02
guidesymcheck> mean and sd:         0.3790518154        0.3409441902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4976873894        1.4976873894       -3.6305989796
guidesymcheck> mean and sd:         0.3716064996        0.3587481635 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2821638007        3.5455141284       -3.7484134869
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22904 E=    -120.693214952012     steps=  106 RMS= 0.69309E-02 Markov E=    -121.076850556869     t=     1402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22905 E=    -120.585705005466     steps=   78 RMS= 0.72345E-02 Markov E=    -121.076850556869     t=     1402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22906 E=    -121.076576548710     steps=   65 RMS= 0.77968E-02 Markov E=    -121.076850556869     t=     1402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22907 E=    -118.721136850677     steps=   94 RMS= 0.62939E-02 Markov E=    -121.076576548710     t=     1402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22908 E=    -120.178060658558     steps=   65 RMS= 0.63965E-02 Markov E=    -121.076576548710     t=     1402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22909 E=    -121.076694309916     steps=   48 RMS= 0.70041E-02 Markov E=    -121.076576548710     t=     1402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22910 E=    -120.561847939271     steps=  106 RMS= 0.78356E-02 Markov E=    -121.076694309916     t=     1402.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22911 E=    -119.623144277771     steps=  104 RMS= 0.66588E-02 Markov E=    -121.076694309916     t=     1402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22912 E=    -120.692265774433     steps=   67 RMS= 0.61890E-02 Markov E=    -121.076694309916     t=     1402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22913 E=    -121.076256514953     steps=   77 RMS= 0.67674E-02 Markov E=    -121.076694309916     t=     1402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22914 E=    -120.757239976002     steps=   57 RMS= 0.58093E-02 Markov E=    -121.076256514953     t=     1402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22915 E=    -120.980181735150     steps=   67 RMS= 0.73473E-02 Markov E=    -121.076256514953     t=     1402.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22916 E=    -119.575412743641     steps=  133 RMS= 0.75931E-02 Markov E=    -121.076256514953     t=     1403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22917 E=    -121.076505167462     steps=   55 RMS= 0.76821E-02 Markov E=    -121.076256514953     t=     1403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22918 E=    -121.076181925455     steps=   60 RMS= 0.74717E-02 Markov E=    -121.076505167462     t=     1403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22919 E=    -121.076460659367     steps=   57 RMS= 0.67761E-02 Markov E=    -121.076181925455     t=     1403.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22920 E=    -120.635015513516     steps=   86 RMS= 0.65819E-02 Markov E=    -121.076460659367     t=     1403.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22921 E=    -121.076788270655     steps=   58 RMS= 0.63474E-02 Markov E=    -121.076460659367     t=     1403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22922 E=    -120.720531588443     steps=  117 RMS= 0.70247E-02 Markov E=    -121.076788270655     t=     1403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22923 E=    -119.001971060711     steps=  103 RMS= 0.65828E-02 Markov E=    -121.076788270655     t=     1403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22924 E=    -120.582797171153     steps=   86 RMS= 0.78270E-02 Markov E=    -121.076788270655     t=     1403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22925 E=    -120.402616676833     steps=   66 RMS= 0.71658E-02 Markov E=    -121.076788270655     t=     1403.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22926 E=    -120.389793496571     steps=  128 RMS= 0.74128E-02 Markov E=    -121.076788270655     t=     1403.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22927 E=    -121.076025060026     steps=   66 RMS= 0.76282E-02 Markov E=    -121.076788270655     t=     1403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22928 E=    -118.256960175347     steps=   97 RMS= 0.70346E-02 Markov E=    -121.076025060026     t=     1403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22929 E=    -120.504361441284     steps=   82 RMS= 0.69070E-02 Markov E=    -121.076025060026     t=     1403.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22930 E=    -121.076286913375     steps=   63 RMS= 0.75909E-02 Markov E=    -121.076025060026     t=     1403.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22931 E=    -119.762888068865     steps=   97 RMS= 0.61060E-02 Markov E=    -121.076286913375     t=     1403.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22932 E=    -120.438801633846     steps=   96 RMS= 0.74697E-02 Markov E=    -121.076286913375     t=     1403.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22933 E=    -120.937117950021     steps=  106 RMS= 0.60328E-02 Markov E=    -121.076286913375     t=     1403.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22934 E=    -121.076888711202     steps=   73 RMS= 0.49482E-02 Markov E=    -121.076286913375     t=     1403.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22935 E=    -121.076668782819     steps=   53 RMS= 0.63444E-02 Markov E=    -121.076888711202     t=     1403.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22936 E=    -120.930051550810     steps=   62 RMS= 0.69587E-02 Markov E=    -121.076668782819     t=     1403.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22937 E=    -119.903328046160     steps=  106 RMS= 0.70317E-02 Markov E=    -121.076668782819     t=     1404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22938 E=    -120.266019183997     steps=   96 RMS= 0.52230E-02 Markov E=    -121.076668782819     t=     1404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22939 E=    -121.098347635925     steps=   62 RMS= 0.71173E-02 Markov E=    -121.076668782819     t=     1404.1
guidesymopt> initial guidesym value for identity orientation=    -20.41509943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38474685    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38474685     iterations=     9 aa    -0.474274       -0.857337        0.195340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94731091     iterations=    13 aa      1.04847        0.161843        -1.92969    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38474685     iterations=    14 aa     0.380805        -1.06516         1.73518    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38474685     iterations=    10 aa      2.34893        -1.31745        -1.42592    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38474685     iterations=    12 aa     -1.16194        0.104110        -1.90008    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.82857968     iterations=    14 aa     0.885574        0.299667       -0.841621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20232436     iterations=    14 aa      2.07196        -1.03299        0.157247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81729750     iterations=    10 aa    -0.734908         1.34329        0.725692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73533798     iterations=    19 aa      2.14550         2.41846        0.718078    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74560888     iterations=     7 aa     0.439170        -1.44708         2.42286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.26604970     iterations=    12 aa      1.13574        0.307952         1.71660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.38474685     iterations=     9 aa     0.241590         2.20803        0.569375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73533798     iterations=    14 aa    -0.394557        0.284534        0.933274    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.82857968     iterations=    13 aa    -0.788046         1.01712         2.62751    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.82857968     iterations=    16 aa     -2.33360       -0.213694       -0.723402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23790626     iterations=    21 aa    -0.926432       -0.438654         2.32018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81729750     iterations=     9 aa      2.21336       -0.114231         2.02964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.38474685     iterations=    15 aa      2.38071       -0.694480E-02    -1.03936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26604970     iterations=    14 aa     -2.22081        0.734589E-01    0.756436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61033167     iterations=    12 aa     -2.14092        -1.34025        -1.57971    
guidesymopt> BEST orientation guidesym value     -21.82857968     for aa     -2.333596463       -0.2136940074       -0.7234015095     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0983476     RMS=    0.7117322801E-02
guidesymcheck> mean and sd:         0.3732622683        0.3713357939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3854757297        2.3854757297       -3.7249689295
guidesymcheck> mean and sd:         0.3802854800        0.3447014593 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4988706269        1.8033310261       -3.6393222885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22940 E=    -120.767447213996     steps=   86 RMS= 0.64902E-02 Markov E=    -121.098347635925     t=     1404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22941 E=    -120.370936142029     steps=   71 RMS= 0.76538E-02 Markov E=    -121.098347635925     t=     1404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22942 E=    -121.075038875355     steps=   89 RMS= 0.76155E-02 Markov E=    -121.098347635925     t=     1404.3
guidesymopt> initial guidesym value for identity orientation=    -20.53920931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39090797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.90904399     iterations=    10 aa      1.04793       -0.199302        -1.78444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.21153953     iterations=    10 aa      1.80428        -1.51403        0.959859E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97930791     iterations=     8 aa     0.565571         1.40665       -0.660745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.30507774     iterations=     9 aa    -0.242220         2.25283       -0.874954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51046498     iterations=    15 aa      1.47535        0.961253        -2.39501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71087891     iterations=     8 aa      1.09583         1.19743         1.47295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64997851     iterations=    24 aa      3.05768        0.721312       -0.253747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06374151     iterations=     9 aa    -0.942405        -1.06341         1.18359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82723563     iterations=    16 aa    -0.338173        0.323687         1.48839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.30507774     iterations=    14 aa    -0.767554E-01    -1.16427        -1.69927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59678969     iterations=    10 aa     -1.98874        0.849598E-01     1.56613    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.90904399     iterations=    10 aa     0.536190        -2.40048         1.02615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21153953     iterations=    32 aa     -2.10792        -2.00683        -1.21035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94593254     iterations=    16 aa      3.27508       -0.652851        0.316564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22555066     iterations=    10 aa    -0.539240        0.679717       -0.597316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22555066     iterations=     9 aa    -0.209864        0.913983        -1.42549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51046498     iterations=    11 aa     -1.59422       -0.285746         2.11908    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.90904399     iterations=    13 aa     0.354068        0.870932        0.746073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82723563     iterations=    10 aa    -0.415839        0.268624         1.86060    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.90904399     iterations=     9 aa     -2.26523       -0.427550       -0.638207    
guidesymopt> BEST orientation guidesym value     -21.90904399     for aa     0.5361897243        -2.400477679         1.026146624     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0750389     RMS=    0.7615450873E-02
guidesymcheck> mean and sd:         0.3699485746        0.3563492155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3009475007        2.3009475007       -3.7251258827
guidesymcheck> mean and sd:         0.3773609141        0.3324273119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.5141861645        1.8060153845       -3.6399538476
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22943 E=    -120.345018247939     steps=   61 RMS= 0.77452E-02 Markov E=    -121.075038875355     t=     1404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22944 E=    -121.076694277817     steps=   56 RMS= 0.64320E-02 Markov E=    -121.075038875355     t=     1404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22945 E=    -120.160938508946     steps=   82 RMS= 0.77509E-02 Markov E=    -121.076694277817     t=     1404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22946 E=    -121.076895507932     steps=   70 RMS= 0.59134E-02 Markov E=    -121.076694277817     t=     1404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22947 E=    -119.090551764238     steps=  138 RMS= 0.59030E-02 Markov E=    -121.076895507932     t=     1404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22948 E=    -119.806403259153     steps=   85 RMS= 0.73236E-02 Markov E=    -121.076895507932     t=     1404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22949 E=    -118.010455262407     steps=  142 RMS= 0.76131E-02 Markov E=    -121.076895507932     t=     1404.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22950 E=    -120.650077805648     steps=   93 RMS= 0.69182E-02 Markov E=    -121.076895507932     t=     1404.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22951 E=    -118.835205822520     steps=  132 RMS= 0.79532E-02 Markov E=    -121.076895507932     t=     1404.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22952 E=    -121.076631627515     steps=   82 RMS= 0.67135E-02 Markov E=    -121.076895507932     t=     1404.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22953 E=    -119.903688094125     steps=   94 RMS= 0.67101E-02 Markov E=    -121.076631627515     t=     1404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22954 E=    -119.921587960770     steps=  118 RMS= 0.49679E-02 Markov E=    -121.076631627515     t=     1405.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22955 E=    -119.892038313460     steps=   94 RMS= 0.75434E-02 Markov E=    -121.076631627515     t=     1405.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22956 E=    -120.687223741035     steps=   71 RMS= 0.69453E-02 Markov E=    -121.076631627515     t=     1405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22957 E=    -120.119600213191     steps=  113 RMS= 0.71109E-02 Markov E=    -121.076631627515     t=     1405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22958 E=    -121.076625115881     steps=   79 RMS= 0.66095E-02 Markov E=    -121.076631627515     t=     1405.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22959 E=    -119.831959146736     steps=  177 RMS= 0.67387E-02 Markov E=    -121.076625115881     t=     1405.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22960 E=    -120.522874895747     steps=   84 RMS= 0.50135E-02 Markov E=    -121.076625115881     t=     1405.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22961 E=    -119.693106589832     steps=   76 RMS= 0.76201E-02 Markov E=    -121.076625115881     t=     1405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22962 E=    -121.073428677583     steps=  133 RMS= 0.59917E-02 Markov E=    -121.076625115881     t=     1405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22963 E=    -121.075142047012     steps=   76 RMS= 0.72867E-02 Markov E=    -121.073428677583     t=     1405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22964 E=    -121.076677456495     steps=   49 RMS= 0.68805E-02 Markov E=    -121.075142047012     t=     1405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22965 E=    -119.622563692447     steps=   71 RMS= 0.79260E-02 Markov E=    -121.076677456495     t=     1405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22966 E=    -121.077212782682     steps=   60 RMS= 0.55289E-02 Markov E=    -121.076677456495     t=     1405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22967 E=    -119.927282572617     steps=   58 RMS= 0.43457E-02 Markov E=    -121.077212782682     t=     1405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22968 E=    -121.076481032743     steps=   58 RMS= 0.77164E-02 Markov E=    -121.077212782682     t=     1405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22969 E=    -121.076943736564     steps=   71 RMS= 0.66982E-02 Markov E=    -121.076481032743     t=     1405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22970 E=    -119.228857084833     steps=  106 RMS= 0.76196E-02 Markov E=    -121.076943736564     t=     1405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22971 E=    -120.285976505862     steps=  100 RMS= 0.54517E-02 Markov E=    -121.076943736564     t=     1405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22972 E=    -121.077366353727     steps=   73 RMS= 0.57464E-02 Markov E=    -121.076943736564     t=     1405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22973 E=    -120.088364616754     steps=   72 RMS= 0.53146E-02 Markov E=    -121.077366353727     t=     1405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22974 E=    -121.076060193122     steps=   70 RMS= 0.70577E-02 Markov E=    -121.077366353727     t=     1406.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22975 E=    -120.458079504038     steps=  125 RMS= 0.77187E-02 Markov E=    -121.076060193122     t=     1406.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22976 E=    -119.909117568170     steps=   82 RMS= 0.75540E-02 Markov E=    -121.076060193122     t=     1406.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22977 E=    -121.075950347357     steps=   68 RMS= 0.65721E-02 Markov E=    -121.076060193122     t=     1406.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22978 E=    -121.076703196038     steps=   60 RMS= 0.65338E-02 Markov E=    -121.075950347357     t=     1406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22979 E=    -120.308447763816     steps=   82 RMS= 0.66604E-02 Markov E=    -121.076703196038     t=     1406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22980 E=    -119.567465982008     steps=  119 RMS= 0.78643E-02 Markov E=    -121.076703196038     t=     1406.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22981 E=    -120.184405208439     steps=  162 RMS= 0.78569E-02 Markov E=    -121.076703196038     t=     1406.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22982 E=    -117.754535262818     steps=  114 RMS= 0.71809E-02 Markov E=    -121.076703196038     t=     1406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22983 E=    -120.359294851588     steps=   99 RMS= 0.77976E-02 Markov E=    -121.076703196038     t=     1406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22984 E=    -121.075877473873     steps=   90 RMS= 0.75851E-02 Markov E=    -121.076703196038     t=     1406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22985 E=    -121.075306925891     steps=   56 RMS= 0.79930E-02 Markov E=    -121.075877473873     t=     1406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22986 E=    -121.077392458096     steps=   56 RMS= 0.40725E-02 Markov E=    -121.075306925891     t=     1406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22987 E=    -120.714989423666     steps=   83 RMS= 0.63204E-02 Markov E=    -121.077392458096     t=     1406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22988 E=    -121.075694123751     steps=   54 RMS= 0.66004E-02 Markov E=    -121.077392458096     t=     1406.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22989 E=    -120.922334975908     steps=   67 RMS= 0.79513E-02 Markov E=    -121.075694123751     t=     1406.7
guidesymopt> initial guidesym value for identity orientation=    -20.39730060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83765361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58453848     iterations=    15 aa    -0.149313        -2.91012         1.76296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75890020     iterations=     7 aa     0.782603         1.36342        0.246516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52951750     iterations=     9 aa    -0.622866        0.698004        0.379895    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.78968276     iterations=     8 aa     0.857593        0.359768       -0.743735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48432995     iterations=    12 aa     -2.80399       -0.644016        -1.07838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05919288     iterations=    13 aa     -1.39195        0.579870        -1.96746    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.78968276     iterations=    15 aa    -0.157418         1.02881         1.70616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05919288     iterations=     8 aa      2.02943        -1.14960        -1.57243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75890020     iterations=     9 aa    -0.255870        -1.61423        0.809833    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.78968276     iterations=    14 aa      1.04415       -0.214554        -1.84111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85388389     iterations=    10 aa     0.668821E-01    -1.75630        0.661774E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91534164     iterations=    14 aa     -1.28568       -0.552754        0.168621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59844871     iterations=    25 aa     -1.05781       -0.111777        0.594130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79212707     iterations=    13 aa    -0.618207        -2.53200        -1.12979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04044897     iterations=    10 aa    -0.803891       -0.410454        -1.02389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41042306     iterations=    10 aa     -1.29126        0.521987         1.19787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04044897     iterations=    18 aa     -1.08363        0.246375        -2.29280    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.78968276     iterations=    10 aa      1.02029       -0.801658        -2.64778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47656072     iterations=    11 aa     0.634830        -1.39577        -2.16307    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.78968276     iterations=    20 aa     0.910629        -2.36746         1.12325    
guidesymopt> BEST orientation guidesym value     -21.78968276     for aa     0.8575926168        0.3597678703       -0.7437346811     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9223350     RMS=    0.7951279474E-02
guidesymcheck> mean and sd:         0.3990512217        0.3989505155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.4511375979        2.4511375979       -3.5418440002
guidesymcheck> mean and sd:         0.3808962379        0.3557154770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2498055329        2.2776247953       -3.4934193625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22990 E=    -120.911354127987     steps=   57 RMS= 0.67105E-02 Markov E=    -120.922334975908     t=     1406.8
guidesymopt> initial guidesym value for identity orientation=    -20.41063347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91089053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89288474     iterations=     8 aa    -0.473064        0.741511       -0.755732    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14697430     iterations=    12 aa      1.80869         1.46077       -0.353809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.81736601     iterations=    18 aa      1.05651       -0.212963        -1.83064    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.81736601     iterations=    21 aa     -2.38813        0.150508       -0.896792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22778449     iterations=     8 aa     0.412521       -0.922623        0.444750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89288474     iterations=    10 aa    -0.912883       -0.277949E-01     1.17769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89288474     iterations=    16 aa     -1.60606        -2.36138        -1.30471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91089053     iterations=    11 aa     0.581366       -0.836974       -0.527111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83190752     iterations=    13 aa     0.208475       -0.262781        -2.27653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14737552     iterations=    10 aa      2.43150        -1.06118        -1.30397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14737552     iterations=     9 aa      2.32622        0.367767       -0.844254    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.81736601     iterations=     7 aa     -2.40428        0.447948        -1.00519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12375016     iterations=    11 aa      2.10553       -0.445548        -1.24036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91089053     iterations=     7 aa      1.00485         1.02449         2.59505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89288474     iterations=     9 aa    -0.832714        0.251708        0.573581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14737552     iterations=     9 aa      2.31773        0.393563       -0.833258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84561404     iterations=    19 aa    -0.630969        -1.74202       -0.408265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83190752     iterations=    16 aa     -2.58246        -1.27369        0.812800E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76544386     iterations=    15 aa     0.808787         2.53929        -2.54642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12375016     iterations=    19 aa     0.951388         1.69422        0.395974    
guidesymopt> BEST orientation guidesym value     -21.81736601     for aa     -2.388132423        0.1505082864       -0.8967915665     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9113541     RMS=    0.6710465299E-02
guidesymcheck> mean and sd:         0.3789582953        0.3539633121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2572069348        2.2572069348       -3.4689150983
guidesymcheck> mean and sd:         0.4002609710        0.4018959491 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.5244679989        2.5472346699       -3.5618436527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22991 E=    -119.632616694753     steps=  110 RMS= 0.73788E-02 Markov E=    -120.911354127987     t=     1406.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22992 E=    -120.923303904727     steps=   69 RMS= 0.66418E-02 Markov E=    -120.911354127987     t=     1406.9
guidesymopt> initial guidesym value for identity orientation=    -20.41900554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91266857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70201257     iterations=    13 aa     0.925307         1.54616         1.43101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89971420     iterations=    11 aa      2.30677         1.01683        0.981218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89971420     iterations=    15 aa      1.93998         1.91726         1.22321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85893093     iterations=     8 aa      1.52595        0.776576        -1.78336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85893093     iterations=     8 aa     -2.42393        0.638570E-01    -2.09463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85893093     iterations=    17 aa    -0.680069        -1.61819       -0.618148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84480411     iterations=     7 aa      2.07476       -0.824420         1.61531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81372337     iterations=     7 aa     -2.19765         2.00852       -0.330220    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03487067     iterations=     9 aa     0.672297        -2.19957        0.623257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35791226     iterations=    14 aa     0.134793E-01   -0.556715        -1.77606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84480411     iterations=    13 aa      1.77640        -1.14239         1.40180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81372337     iterations=    11 aa    -0.836638        -2.86934        0.343740    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33667704     iterations=    12 aa     0.378844         1.04144        0.491625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89971420     iterations=    12 aa      2.28218       -0.438015        0.429646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76778950     iterations=    18 aa     0.779103         1.44006       -0.645692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85893093     iterations=    16 aa      2.03529       -0.590411         1.74879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00463526     iterations=    14 aa     -1.13421         1.28621        -1.86233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00463526     iterations=    16 aa    -0.649191         1.91428        -2.38766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00463526     iterations=    14 aa     -1.43392        0.184302       -0.736875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89971420     iterations=     9 aa      1.98597        -1.13472        0.915025E-01
guidesymopt> BEST orientation guidesym value     -21.33667704     for aa     0.3788444568         1.041435998        0.4916249836     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9233039     RMS=    0.6641838484E-02
guidesymcheck> mean and sd:         0.4806003178        0.4212818278 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.8826616736        1.8826616736       -3.2600270126
      52        2.1883940701        2.1883940701       -3.7779428615
guidesymcheck> suggest replacing atom       52 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22993 E=     -118.9649109901 steps=   69 RMS= 0.64278E-02                               t=     1407.0
guidesymcheck> suggest replacing atom       38 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      22994 E=     -120.7780949649 steps=  102 RMS= 0.55974E-02                               t=     1407.0
guidesymcheck> mean and sd:         0.4735290982        0.3852249246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.1883940701        4.3767881402       -3.8235438103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22995 E=    -120.137716242716     steps=   78 RMS= 0.62724E-02 Markov E=    -120.923303904727     t=     1407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22996 E=    -119.279349422876     steps=   92 RMS= 0.73966E-02 Markov E=    -120.923303904727     t=     1407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22997 E=    -120.922833927422     steps=   76 RMS= 0.69747E-02 Markov E=    -120.923303904727     t=     1407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22998 E=    -120.712676782725     steps=  113 RMS= 0.64829E-02 Markov E=    -120.922833927422     t=     1407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      22999 E=    -119.226701979327     steps=   87 RMS= 0.57977E-02 Markov E=    -120.922833927422     t=     1407.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23000 E=    -120.950579926917     steps=  105 RMS= 0.58662E-02 Markov E=    -120.922833927422     t=     1407.4
guidesymopt> initial guidesym value for identity orientation=    -20.49622345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11993187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61194448     iterations=    16 aa      1.10696       -0.370190         2.47271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79714773     iterations=    16 aa    -0.755039         1.48364        0.840930    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17370851     iterations=    27 aa      2.61097       -0.237332        -1.03192    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.74724422     iterations=    10 aa     -1.00282        -2.03651        0.339404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17370851     iterations=    19 aa      1.36497         1.88896       -0.115542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67042243     iterations=    16 aa    -0.617273       -0.142629         2.50440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79222024     iterations=    12 aa     -1.94525        0.249747        0.299941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37725420     iterations=     8 aa     0.306369        -1.80970        -1.16537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11993187     iterations=    11 aa     0.829548       -0.539571        0.212164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15924695     iterations=     6 aa     0.871677         2.00301        0.240032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15549788     iterations=     6 aa    -0.873140       -0.852772        0.857739E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04252558     iterations=    14 aa     0.563516        -2.32867       -0.765755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17370851     iterations=    34 aa     -1.03390        0.184540        -2.30207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04252558     iterations=     9 aa    -0.288548        0.894845        -1.26716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15924695     iterations=    14 aa    -0.999708       -0.282953        -1.23430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15549788     iterations=    14 aa     0.707951        -1.39766         2.14053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95455909     iterations=     9 aa     -1.75803        0.722355        0.548882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04252558     iterations=    17 aa      1.79047        -1.39534       -0.880284E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67042243     iterations=     9 aa    -0.876658E-01    0.476747       -0.652607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11993187     iterations=    11 aa     0.849713       -0.510111        0.278211    
guidesymopt> BEST orientation guidesym value     -21.74724422     for aa     -1.002822803        -2.036509075        0.3394035031     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9505799     RMS=    0.5866173436E-02
guidesymcheck> mean and sd:         0.3839307822        0.3445126204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1242047680        2.1242047680       -3.4992507114
guidesymcheck> mean and sd:         0.3966417914        0.3821727224 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.3680481173        2.4345414976       -3.5320234570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23001 E=    -120.950721840438     steps=   67 RMS= 0.66987E-02 Markov E=    -120.950579926917     t=     1407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23002 E=    -120.506383284934     steps=   93 RMS= 0.77629E-02 Markov E=    -120.950721840438     t=     1407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23003 E=    -120.785207013066     steps=  126 RMS= 0.78566E-02 Markov E=    -120.950721840438     t=     1407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23004 E=    -120.202907212016     steps=  103 RMS= 0.59513E-02 Markov E=    -120.950721840438     t=     1407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23005 E=    -120.950320914377     steps=   79 RMS= 0.67483E-02 Markov E=    -120.950721840438     t=     1407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23006 E=    -119.311565679806     steps=   67 RMS= 0.68519E-02 Markov E=    -120.950320914377     t=     1407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23007 E=    -121.076801288057     steps=   67 RMS= 0.50399E-02 Markov E=    -120.950320914377     t=     1407.7
guidesymopt> initial guidesym value for identity orientation=    -20.48854281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08307462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55984901     iterations=    13 aa     0.318048         1.74067       -0.876568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72781667     iterations=    11 aa     0.195430        0.398884       -0.889421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03361714     iterations=    14 aa      2.33878        0.136611        0.649521    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.85537556     iterations=    11 aa    -0.888855        0.997734         2.70810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20397936     iterations=     8 aa     0.447905        -1.04491         1.85962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87395882     iterations=    12 aa     0.417519        -1.69470         1.81401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08307462     iterations=    14 aa     0.811448       -0.593668        0.105218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20397936     iterations=    11 aa      1.20477         1.81732        0.357675E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03361714     iterations=    13 aa    -0.325607        0.890996        -1.21749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95761995     iterations=     7 aa     0.668585E-01    -3.01699        0.378544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20397936     iterations=     9 aa    -0.976760       -0.314424        -1.17895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05492496     iterations=     9 aa    -0.184238        -1.65844         1.80045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20397936     iterations=    11 aa      2.41859       -0.158170        -1.07657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03361714     iterations=    18 aa      1.72911         2.14393         1.29834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08307462     iterations=    14 aa    -0.274008        -1.19197        -1.99123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84068174     iterations=    18 aa     0.904088       -0.908380       -0.674607E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.85537556     iterations=    13 aa     0.127129        0.969076         1.19318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84068174     iterations=    13 aa     0.622422        -1.13815       -0.491574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20397936     iterations=    12 aa      1.71973         1.36897       -0.318555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93436759     iterations=    11 aa     -2.34526        0.113797E-01    -2.13589    
guidesymopt> BEST orientation guidesym value     -21.85537556     for aa    -0.8888549825        0.9977336477         2.708097403     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0768013     RMS=    0.5039917587E-02
guidesymcheck> mean and sd:         0.3927075003        0.4077569104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.5135236660        2.5135236660       -3.5937481425
guidesymcheck> mean and sd:         0.3652537559        0.3500168308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2755049931        2.2869606171       -3.7229403259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23008 E=    -121.075899421856     steps=   70 RMS= 0.79331E-02 Markov E=    -121.076801288057     t=     1407.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23009 E=    -120.559551577498     steps=   70 RMS= 0.75811E-02 Markov E=    -121.075899421856     t=     1407.9
guidesymopt> initial guidesym value for identity orientation=    -20.33725712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46736505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95207013     iterations=    10 aa     -2.05610       -0.570808         1.41967    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44031225     iterations=    13 aa     -1.75754        -1.01608        0.458959    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76543535     iterations=    24 aa    -0.431836        -1.17146        -2.18372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44031225     iterations=     8 aa     -1.96060       -0.397202        0.456672E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77862729     iterations=    14 aa    -0.341062         2.10387         1.34102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63841278     iterations=    16 aa      1.67775        0.508108        -2.09980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95207013     iterations=    16 aa     -1.15416         1.44544       -0.125687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21867240     iterations=    18 aa      2.47032        0.415446       -0.751709    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68725838     iterations=    14 aa    -0.491662        0.774283       -0.324030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95207013     iterations=    16 aa    -0.140856        -1.43828        -1.45196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21867240     iterations=    20 aa    -0.996025        0.444967        -2.61602    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.46736505     iterations=    15 aa     -1.85004        -1.28962       -0.194541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55433909     iterations=    10 aa     0.291116       -0.177239         2.93438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63841278     iterations=    17 aa      1.94808       -0.809277         1.54914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63841278     iterations=    15 aa     -2.28476       -0.394922        -1.85149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46410848     iterations=    11 aa     -1.09774         1.41187        0.901269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73995450     iterations=     8 aa    -0.918575       -0.115172         1.27249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30506754     iterations=    10 aa      2.52224        0.846055        0.174829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70487425     iterations=    11 aa     -1.16697         1.44333        -1.13974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76543535     iterations=    21 aa     -1.13646         1.86050       -0.358892    
guidesymopt> BEST orientation guidesym value     -21.46736505     for aa     -1.850042026        -1.289619459       -0.1945407697     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5595516     RMS=    0.7581136652E-02
guidesymcheck> mean and sd:         0.4087285775        0.4201692180 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.0615885138        2.0615885138       -3.6824240852
      26        2.2447840626        2.2447840626       -3.6148950107
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23010 E=     -119.7531671997 steps=   86 RMS= 0.70262E-02                               t=     1408.0
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23011 E=     -119.7964894041 steps=   94 RMS= 0.56024E-02                               t=     1408.0
guidesymcheck> mean and sd:         0.4142505945        0.4254098667 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.5469997859        2.5999334733       -3.5404326669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23012 E=    -119.797141797749     steps=   89 RMS= 0.66473E-02 Markov E=    -120.559551577498     t=     1408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23013 E=    -119.562650814797     steps=   80 RMS= 0.64256E-02 Markov E=    -120.559551577498     t=     1408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23014 E=    -120.489345998268     steps=  119 RMS= 0.59668E-02 Markov E=    -120.559551577498     t=     1408.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.44196208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16123589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89199124     iterations=    11 aa    -0.784131         1.19327        0.938957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81424136     iterations=    12 aa     -1.89660         1.00023        0.327795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82441386     iterations=    17 aa    -0.906039         1.57027        -2.22265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79606964     iterations=    10 aa     0.436863E-01    -3.06937        0.398950    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16123589     iterations=    30 aa    -0.518218       -0.620978       -0.130531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80847780     iterations=    10 aa      1.54534        -1.17902        -1.08544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86457806     iterations=    15 aa    -0.785671       -0.760471         2.49502    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16123589     iterations=    12 aa     -3.31052        0.311358         1.22497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86457806     iterations=     7 aa    -0.868004       -0.372269         1.83651    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16123589     iterations=    26 aa     0.311332       -0.887817         1.80688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89199124     iterations=    15 aa    -0.154159        -1.77386       -0.151571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63520419     iterations=     9 aa    -0.631743        -1.32883       -0.799754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85639703     iterations=     8 aa     -1.52203       -0.393122E-01    -1.24095    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33571804     iterations=    20 aa      1.97942        -2.02946         1.35023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58146170     iterations=     7 aa    -0.191678       -0.194597       -0.295399    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33571804     iterations=    14 aa      1.02681       -0.371378        -2.06526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80847780     iterations=    15 aa     -1.13378        0.959800        -1.38235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27056939     iterations=     9 aa      1.83870        0.673747         1.35511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81424136     iterations=     9 aa     -2.00836        0.796718        0.452527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97480787     iterations=    12 aa     0.363059E-01     1.97959        -1.07586    
guidesymopt> BEST orientation guidesym value     -21.33571804     for aa      1.026806795       -0.3713777863        -2.065262578     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4893460     RMS=    0.5966758442E-02
guidesymcheck> mean and sd:         0.4395156081        0.3900662081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.3024423641        2.3024423641       -3.5433638942
guidesymcheck> mean and sd:         0.4506909487        0.4073975120 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.7978863741        1.8636837245       -3.7736521261
      47        2.2244210440        3.1147549415       -3.6589286528
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23015 E=     -120.1495401496 steps=   88 RMS= 0.62522E-02                               t=     1408.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23016 E=     -119.1710025876 steps=  106 RMS= 0.78450E-02                               t=     1408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23017 E=    -119.492343132908     steps=   85 RMS= 0.75310E-02 Markov E=    -120.489345998268     t=     1408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23018 E=    -120.394370755352     steps=   84 RMS= 0.48305E-02 Markov E=    -120.489345998268     t=     1408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23019 E=    -119.586372846946     steps=  110 RMS= 0.76435E-02 Markov E=    -120.489345998268     t=     1408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23020 E=    -119.052868326917     steps=   96 RMS= 0.71596E-02 Markov E=    -120.489345998268     t=     1408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23021 E=    -120.391185992804     steps=   74 RMS= 0.63547E-02 Markov E=    -120.489345998268     t=     1408.6
guidesymopt> initial guidesym value for identity orientation=    -20.40549948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09050979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63385891     iterations=    14 aa     -1.07384         1.17090        -1.93837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76996647     iterations=     7 aa      1.68073        0.857126        0.511666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60239185     iterations=    11 aa     -2.22623        0.347104        0.688286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76996647     iterations=    11 aa      1.75098       -0.784210       -0.717711    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17584411     iterations=    11 aa     0.900391        0.586204       -0.451833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65121346     iterations=    10 aa     -1.41662       -0.817852        0.840124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75621530     iterations=     9 aa    -0.639225        0.394419        -1.98489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60239185     iterations=    22 aa      2.18996         1.84454        -1.51005    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09050979     iterations=    17 aa    -0.783879       -0.329399       -0.982125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62705044     iterations=    14 aa     -1.17733        -1.07939        -1.43782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65324595     iterations=    12 aa    -0.881212        -2.86999        0.345096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57607139     iterations=     9 aa    -0.145439        -2.23963       -0.529141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70625643     iterations=    10 aa     0.868691        0.439063        -1.75223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58699435     iterations=    12 aa    -0.257687        0.441599         1.47346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78492053     iterations=     8 aa    -0.337535         1.30462        0.454069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36404768     iterations=     6 aa    -0.149248       -0.747804E-01     1.53031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61682240     iterations=    13 aa     -1.99453       -0.614441E-01    0.308661    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55617239     iterations=     7 aa    -0.728532       -0.619931        -1.38755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09050979     iterations=    26 aa     0.305573       -0.901751         1.83242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62705044     iterations=    14 aa     -1.41685       -0.902171        -1.70202    
guidesymopt> BEST orientation guidesym value     -21.17584411     for aa     0.9003908716        0.5862043457       -0.4518331528     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3911860     RMS=    0.6354703536E-02
guidesymcheck> mean and sd:         0.4580527623        0.3267147374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7668199825        1.7668199825       -3.6528591371
guidesymcheck> mean and sd:         0.4403504441        0.2827868223 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23022 E=    -120.392508662260     steps=   73 RMS= 0.79421E-02 Markov E=    -120.391185992804     t=     1408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23023 E=    -119.876607180665     steps=  119 RMS= 0.68118E-02 Markov E=    -120.392508662260     t=     1408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23024 E=    -120.025240161369     steps=  193 RMS= 0.73121E-02 Markov E=    -120.392508662260     t=     1408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23025 E=    -120.393631782718     steps=   75 RMS= 0.59247E-02 Markov E=    -120.392508662260     t=     1408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23026 E=    -118.642234729654     steps=  126 RMS= 0.77915E-02 Markov E=    -120.393631782718     t=     1409.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23027 E=    -119.163245981082     steps=   97 RMS= 0.59547E-02 Markov E=    -120.393631782718     t=     1409.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23028 E=    -118.545155423199     steps=   99 RMS= 0.79433E-02 Markov E=    -120.393631782718     t=     1409.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23029 E=    -119.327109946568     steps=  100 RMS= 0.78133E-02 Markov E=    -120.393631782718     t=     1409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23030 E=    -119.936979483292     steps=   72 RMS= 0.63248E-02 Markov E=    -120.393631782718     t=     1409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23031 E=    -119.339986703907     steps=   90 RMS= 0.76574E-02 Markov E=    -120.393631782718     t=     1409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23032 E=    -119.938559922505     steps=   61 RMS= 0.70670E-02 Markov E=    -120.393631782718     t=     1409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23033 E=    -119.731989188771     steps=   93 RMS= 0.75801E-02 Markov E=    -120.393631782718     t=     1409.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23034 E=    -118.317443731011     steps=  157 RMS= 0.75948E-02 Markov E=    -120.393631782718     t=     1409.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23035 E=    -120.393652068199     steps=   73 RMS= 0.72956E-02 Markov E=    -120.393631782718     t=     1409.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23036 E=    -118.977456739762     steps=  107 RMS= 0.67987E-02 Markov E=    -120.393652068199     t=     1409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23037 E=    -119.015440218741     steps=   88 RMS= 0.62777E-02 Markov E=    -120.393652068199     t=     1409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23038 E=    -120.194660889487     steps=   72 RMS= 0.73825E-02 Markov E=    -120.393652068199     t=     1409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23039 E=    -120.393543294158     steps=   65 RMS= 0.69928E-02 Markov E=    -120.393652068199     t=     1409.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23040 E=    -120.392960868979     steps=   90 RMS= 0.71505E-02 Markov E=    -120.393543294158     t=     1409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23041 E=    -120.434453035409     steps=   92 RMS= 0.46891E-02 Markov E=    -120.392960868979     t=     1409.8
guidesymopt> initial guidesym value for identity orientation=    -20.40705708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98184955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71365041     iterations=     8 aa      1.04945        -1.29766        0.397080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45219411     iterations=     7 aa      1.55467         1.61048        -1.53646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72260366     iterations=     9 aa     -1.24913        -1.46531         1.44962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71365041     iterations=    10 aa      1.99812        0.679023E-01     1.70549    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14518214     iterations=    10 aa     -1.39922         2.27234         1.03371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45219411     iterations=    14 aa      1.53307         1.62166        -1.52556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48172915     iterations=     9 aa     -1.35416         2.74368        0.381586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73423428     iterations=    11 aa      2.09078         1.90268         1.44403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67543105     iterations=    12 aa     -1.14970        -1.33642        -2.39292    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65958840     iterations=     7 aa     -1.73911        -2.17053        0.984401E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74927007     iterations=    11 aa     0.462475        -1.78119         1.73399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56715169     iterations=     9 aa     0.538630        0.788878       -0.896771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74927007     iterations=    18 aa    -0.197265        -1.65243         1.19668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74927007     iterations=    11 aa    -0.881671         1.85098         1.91806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93295937     iterations=    19 aa     0.182483        -1.24400         1.55662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50377047     iterations=     7 aa    -0.385571        -2.51442        -1.51016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64416120     iterations=    13 aa     0.284419       -0.428469        -2.09312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71365041     iterations=     7 aa     0.941722         1.43322        -1.56794    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14518214     iterations=     8 aa    -0.404908         2.46212        0.751474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98184955     iterations=    15 aa      2.21476        0.643648E-02   -0.723805    
guidesymopt> BEST orientation guidesym value     -21.14518214     for aa     -1.399221686         2.272341359         1.033710939     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4344530     RMS=    0.4689107052E-02
guidesymcheck> mean and sd:         0.4866354098        0.4037079336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2485985443        2.2485985443       -3.6815572912
guidesymcheck> mean and sd:         0.4748428722        0.4262996239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.7610258419        2.8984437740       -3.3522873136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23042 E=    -117.900769086392     steps=  105 RMS= 0.73801E-02 Markov E=    -120.434453035409     t=     1409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23043 E=    -119.754063772224     steps=   67 RMS= 0.63364E-02 Markov E=    -120.434453035409     t=     1409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23044 E=    -120.434502848555     steps=   96 RMS= 0.46043E-02 Markov E=    -120.434453035409     t=     1410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23045 E=    -119.827989806573     steps=  204 RMS= 0.60742E-02 Markov E=    -120.434502848555     t=     1410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23046 E=    -120.167582740988     steps=   73 RMS= 0.78804E-02 Markov E=    -120.434502848555     t=     1410.2
guidesymopt> initial guidesym value for identity orientation=    -20.46650051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29436019    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70264119     iterations=    12 aa    -0.986447        -1.57186         2.03487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70348927     iterations=    13 aa     0.598889         1.20519       -0.206643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62764267     iterations=     7 aa     -1.67973         2.14664       -0.637084    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29436019     iterations=    17 aa      2.07913        -2.21561        -1.23147    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29436019     iterations=    16 aa    -0.838406       -0.164380        -1.39904    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29436019     iterations=    14 aa     0.148811       -0.856612         1.52658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24307110     iterations=     8 aa     -1.97914        -1.07904       -0.264379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68655227     iterations=    15 aa     -1.71971        0.559041E-01    0.926802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16362809     iterations=     8 aa      1.04720        0.358788       -0.791111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70264119     iterations=    12 aa     0.500718        -1.87546        -1.44806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96060831     iterations=    12 aa      1.08986        0.878842         2.46955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69247884     iterations=    13 aa     -1.27578        -2.68811       -0.993197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24307110     iterations=     7 aa     0.840008        0.366806       -0.618679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57740313     iterations=    10 aa     -2.19293         2.07976        0.110679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24307110     iterations=    18 aa     -2.28368         1.24496        -1.19077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91013495     iterations=    10 aa     0.236419         1.05390        -1.72714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84769301     iterations=    14 aa     -1.91179        -1.48153         1.81355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64824187     iterations=    13 aa    -0.121978E-02    -1.26632       -0.747324    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29436019     iterations=    12 aa    -0.462286       -0.630248        0.728535E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97233082     iterations=    13 aa      1.76540        -1.72478        -1.79263    
guidesymopt> BEST orientation guidesym value     -21.29436019     for aa    -0.8384056462       -0.1643801285        -1.399038652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1675827     RMS=    0.7880364008E-02
guidesymcheck> mean and sd:         0.4798540018        0.4157036686 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8778381629        1.8778381629       -2.3450277062
      36        2.1991451883        2.1991451883       -3.5677523661
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23047 E=     -119.0594773286 steps=   82 RMS= 0.77129E-02                               t=     1410.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23048 E=     -120.6243502099 steps=   67 RMS= 0.58051E-02                               t=     1410.3
guidesymcheck> mean and sd:         0.4650798500        0.3833407785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.0658099650        2.9473920147       -3.8383040142
guidesymcheck> new minimum improves the energy from     -120.1675827     to     -120.6243502    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23049 E=    -119.030789157215     steps=   82 RMS= 0.79254E-02 Markov E=    -120.624350209879     t=     1410.3
guidesymopt> initial guidesym value for identity orientation=    -20.23410579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66777112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68724572     iterations=    12 aa      1.14416        0.888809         2.56150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51204589     iterations=    10 aa      2.05637       -0.135406        0.753269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55099291     iterations=     7 aa     -1.84607        0.650842        0.431704E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67168720     iterations=    11 aa     0.684740E-01     2.31867        -2.07995    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08965564     iterations=    17 aa      1.58833         1.76516       -0.112425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60424331     iterations=     9 aa     -2.23827        -1.86364        0.147595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24193048     iterations=    10 aa     0.771260       -0.600682        -1.35332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60424331     iterations=    12 aa     -2.60514        -1.26942        0.642981E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30139945     iterations=     7 aa      2.56759        0.613783        0.103986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67168720     iterations=     6 aa     0.382822         1.92538         2.16521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91233526     iterations=    10 aa     0.719875        0.520201       -0.204905    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91233526     iterations=     8 aa     0.333587        0.854323        0.862903    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30961998     iterations=     9 aa     -1.00824        -2.31764       -0.677053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63006493     iterations=     7 aa    -0.800068        0.537430        0.456491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22855651     iterations=    12 aa      1.08633        0.346128        -2.19116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65978876     iterations=     7 aa      2.25222       -0.543939         1.05955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91233526     iterations=    20 aa     0.642671        -2.44562         1.06562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40102854     iterations=     8 aa    -0.750920         1.21010        0.265466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48423754     iterations=    12 aa    -0.490135        -1.77534       -0.395977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68724572     iterations=    13 aa    -0.487518        -1.17668        -2.08453    
guidesymopt> BEST orientation guidesym value     -21.08965564     for aa      1.588329413         1.765164220       -0.1124248513     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6243502     RMS=    0.7925413977E-02
guidesymcheck> mean and sd:         0.4853477018        0.4366584196 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8280403232        1.8280403232       -3.7303357090
      52        2.0083466207        2.0083466207       -3.8383040142
guidesymcheck> suggest replacing atom       52 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23050 E=     -119.0878259043 steps=   53 RMS= 0.65575E-02                               t=     1410.4
guidesymcheck> suggest replacing atom       26 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23051 E=     -119.2907280339 steps=   51 RMS= 0.77692E-02                               t=     1410.4
guidesymcheck> mean and sd:         0.4903342162        0.4431369397 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        2.0453898532        2.2843676874       -3.5713372817
      52        2.0620219277        4.0703685483       -1.9332867391
guidesymcheck> suggest replacing atom       52 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23052 E=     -119.0730497446 steps=   86 RMS= 0.62795E-02                               t=     1410.5
guidesymcheck> suggest replacing atom       36 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23053 E=     -118.7063935492 steps=   52 RMS= 0.70443E-02                               t=     1410.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23054 E=    -118.542416627281     steps=   67 RMS= 0.72486E-02 Markov E=    -120.624350209879     t=     1410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23055 E=    -120.624208047503     steps=   72 RMS= 0.49777E-02 Markov E=    -120.624350209879     t=     1410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23056 E=    -119.788892307045     steps=   71 RMS= 0.69217E-02 Markov E=    -120.624208047503     t=     1410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23057 E=    -120.217220554672     steps=   69 RMS= 0.74696E-02 Markov E=    -120.624208047503     t=     1410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23058 E=    -119.977729829887     steps=  117 RMS= 0.69976E-02 Markov E=    -120.624208047503     t=     1410.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23059 E=    -120.118035939322     steps=  101 RMS= 0.62747E-02 Markov E=    -120.624208047503     t=     1410.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23060 E=    -120.041834132021     steps=  125 RMS= 0.65651E-02 Markov E=    -120.624208047503     t=     1410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23061 E=    -120.395950846541     steps=   67 RMS= 0.72510E-02 Markov E=    -120.624208047503     t=     1410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23062 E=    -119.862842014850     steps=   99 RMS= 0.66104E-02 Markov E=    -120.624208047503     t=     1411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23063 E=    -120.623868671776     steps=  104 RMS= 0.72619E-02 Markov E=    -120.624208047503     t=     1411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23064 E=    -120.609365220323     steps=   68 RMS= 0.60745E-02 Markov E=    -120.623868671776     t=     1411.1
guidesymopt> initial guidesym value for identity orientation=    -20.27621762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96525929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51246395     iterations=     8 aa    -0.174594        0.585382E-01     1.22388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45339257     iterations=    10 aa     -1.55459       -0.875353        -2.41823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63160945     iterations=    13 aa      1.32222        0.830590        0.968343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45339257     iterations=    26 aa     -2.25539       -0.243139         1.58256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51246395     iterations=    15 aa    -0.130957        0.114863        0.432969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72401671     iterations=     7 aa     0.441561         1.01060        -1.39698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72401671     iterations=     7 aa    -0.842909        0.636630         1.03160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57491487     iterations=    10 aa     -2.18394         1.48284       -0.407373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63721951     iterations=    14 aa     0.343430        -1.98088        -1.58325    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.42883135     iterations=    15 aa      2.57134       -0.695584E-01   -0.875813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52940651     iterations=    16 aa    -0.184019        0.755034        -1.75004    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42883135     iterations=     8 aa    -0.962087        0.261223        -2.28597    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42883135     iterations=    11 aa    -0.641947       -0.462301       -0.626930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63160945     iterations=     9 aa    -0.952809         1.64055        -1.46358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60162503     iterations=     7 aa    -0.463942        0.519355         2.00379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37810312     iterations=     9 aa     -1.74165       -0.895745        -2.19235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56341174     iterations=     9 aa     0.282554       -0.292563        -2.13348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77210070     iterations=    15 aa     -2.04697        -1.61625         1.42395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77210070     iterations=    11 aa     -2.28342       -0.540527         1.06510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59145653     iterations=    10 aa    -0.184343        -1.46212       -0.299871    
guidesymopt> BEST orientation guidesym value     -21.42883135     for aa    -0.9620870094        0.2612225423        -2.285974836     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6093652     RMS=    0.6074478500E-02
guidesymcheck> mean and sd:         0.4411085905        0.3769148895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.0462135174        2.0462135174       -3.8243192266
guidesymcheck> mean and sd:         0.4540022612        0.4105115757 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.9520121049        3.9982256224       -3.8243192266
      26        1.9591855178        2.2145954264       -3.7414961997
guidesymcheck> suggest replacing atom       26 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23065 E=     -119.2682917068 steps=   93 RMS= 0.58662E-02                               t=     1411.2
guidesymcheck> suggest replacing atom       52 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23066 E=     -119.2127237470 steps=   54 RMS= 0.58314E-02                               t=     1411.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23067 E=    -118.866950105689     steps=  131 RMS= 0.75418E-02 Markov E=    -120.609365220323     t=     1411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23068 E=    -120.708084753986     steps=   86 RMS= 0.73974E-02 Markov E=    -120.609365220323     t=     1411.3
guidesymopt> initial guidesym value for identity orientation=    -20.45061739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98074499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69720635     iterations=    10 aa    -0.697562       -0.233411         1.43561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58792266     iterations=     9 aa     -1.28568        -1.49670        -1.52118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66819489     iterations=     9 aa      1.43697         1.15387        0.940089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89081298     iterations=    12 aa     0.595623       -0.834004       -0.372993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42576170     iterations=     8 aa     0.332803       -0.180311         2.63075    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01760024     iterations=     5 aa     0.974036       -0.803548        -2.61963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87962258     iterations=    17 aa    -0.807082        0.451249        0.621545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81388395     iterations=    17 aa     0.258955         2.00404        0.941189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67624929     iterations=    12 aa      1.03541         1.30056         1.05194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59106549     iterations=    18 aa     0.247780        -1.64998       -0.505491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76923407     iterations=     7 aa     0.623502         1.00379        -1.69857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89081298     iterations=    18 aa     -1.66062        -2.32219         1.58110    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40119149     iterations=    13 aa    -0.638633       -0.451824       -0.636207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66680931     iterations=    10 aa     -1.54393        -2.52309        0.201832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76179835     iterations=    11 aa     0.808891       -0.313052        0.750740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98664062     iterations=    22 aa     0.811688        -1.67628        -3.23179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98074499     iterations=     8 aa     0.970110        -1.11687         2.78170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66819489     iterations=     9 aa     -1.33251        0.515421       -0.651393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81108115     iterations=     6 aa      1.81362       -0.646867       -0.967192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98399131     iterations=     9 aa    -0.659798         1.24739         2.23605    
guidesymopt> BEST orientation guidesym value     -21.40119149     for aa    -0.6386332282       -0.4518241827       -0.6362071548     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7080848     RMS=    0.7397368414E-02
guidesymcheck> mean and sd:         0.4650580464        0.4578162152 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        2.0735379566        2.0735379566       -3.8134450101
      36        2.4283997304        2.4283997304       -3.5948464653
guidesymcheck> suggest replacing atom       36 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23069 E=     -119.0953540342 steps=   45 RMS= 0.67685E-02                               t=     1411.4
guidesymcheck> suggest replacing atom       52 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23070 E=     -118.7196662438 steps=   40 RMS= 0.66131E-02                               t=     1411.4
guidesymcheck> mean and sd:         0.4793047975        0.4655630186 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.9907318271        2.2005653219       -2.8458251827
      52        2.1694239839        4.2429619405       -1.7989677512
guidesymcheck> suggest replacing atom       52 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23071 E=     -118.8762606301 steps=   54 RMS= 0.72240E-02                               t=     1411.5
guidesymcheck> suggest replacing atom       26 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23072 E=     -120.6162624966 steps=  185 RMS= 0.77348E-02                               t=     1411.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23073 E=    -120.538984674662     steps=   56 RMS= 0.48341E-02 Markov E=    -120.708084753986     t=     1411.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23074 E=    -120.719840015921     steps=   77 RMS= 0.77427E-02 Markov E=    -120.708084753986     t=     1411.6
guidesymopt> initial guidesym value for identity orientation=    -20.53818803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86209451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60924085     iterations=     8 aa    -0.731539E-02    -2.11540        -2.34179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63804842     iterations=    11 aa    -0.737166        -2.60469         1.84478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27111759     iterations=    14 aa      2.05194        -1.90730       -0.331682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64036150     iterations=    11 aa    -0.499938E-01    -2.50409        -1.01691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38519635     iterations=     9 aa     0.142979        -2.10179        -1.66507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73283944     iterations=    15 aa      1.38564         1.04485        -1.51335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61610680     iterations=    17 aa    -0.118157         3.18332       -0.414627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42007212     iterations=     8 aa      1.51455       -0.200304         1.64245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48728076     iterations=     6 aa     -1.38588        0.546478        0.385985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61610680     iterations=    14 aa    -0.273137         3.16043       -0.417958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73445299     iterations=     7 aa     0.223798         1.38174        -1.49691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45384325     iterations=    13 aa    -0.264325E-01    -2.64499        0.156336    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93191638     iterations=     8 aa      1.01933       -0.231211        -1.83234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60924085     iterations=     8 aa     -1.30395         1.25608        -1.14177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72227168     iterations=     8 aa    -0.321327        -1.16192        -1.90894    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27111759     iterations=    13 aa      2.74227        0.203436        0.106780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39346232     iterations=     6 aa     -1.96375        0.672401       -0.229585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48728076     iterations=    15 aa      1.70834       -0.197176        0.749860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42007212     iterations=     8 aa     -1.35932        -1.08453        -2.18313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68773195     iterations=    11 aa     -1.78018         1.44932        0.129697    
guidesymopt> BEST orientation guidesym value     -20.93191638     for aa      1.019327636       -0.2312106560        -1.832340834     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7198400     RMS=    0.7742727311E-02
guidesymcheck> mean and sd:         0.4943839439        0.4187184194 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.7664870918        1.7664870918       -3.7942471352
       8        2.2952348693        2.2952348693       -3.4603530559
guidesymcheck> suggest replacing atom        8 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23075 E=     -119.7247986042 steps=  147 RMS= 0.73808E-02                               t=     1411.8
guidesymcheck> suggest replacing atom       38 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23076 E=     -119.8939331017 steps=   63 RMS= 0.64975E-02                               t=     1411.8
guidesymcheck> mean and sd:         0.4987969356        0.3869616541 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.7113150976        1.9674260930       -3.7573347430
      47        1.9330737013        2.5175231003       -3.7678904698
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23077 E=     -119.0460382126 steps=   68 RMS= 0.66912E-02                               t=     1411.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23078 E=     -119.6649335413 steps=   80 RMS= 0.75745E-02                               t=     1411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23079 E=    -119.918877222185     steps=  111 RMS= 0.66395E-02 Markov E=    -120.719840015921     t=     1411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23080 E=    -120.185417440195     steps=   95 RMS= 0.74490E-02 Markov E=    -120.719840015921     t=     1412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23081 E=    -119.420586890711     steps=   80 RMS= 0.70821E-02 Markov E=    -120.719840015921     t=     1412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23082 E=    -120.709965797471     steps=   80 RMS= 0.69418E-02 Markov E=    -120.719840015921     t=     1412.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.52244715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96961480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52569112     iterations=    11 aa      2.01050         2.40320       -0.228874E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00332876     iterations=    11 aa     -2.44685        0.699593        -1.01009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96916367     iterations=    11 aa     -1.06849         2.04465         1.33869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52569112     iterations=    10 aa      2.02943        -2.41881       -0.874083E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96961480     iterations=    22 aa    -0.910190       -0.464364E-01    -1.66207    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00332876     iterations=    10 aa    -0.824547        -2.17785        0.433711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96961480     iterations=    11 aa     -1.71054         2.11884         1.11729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44963673     iterations=    10 aa     -2.05161        -1.63443        0.554846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96916367     iterations=    14 aa     -1.19677       -0.290415        -1.22051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61888569     iterations=    11 aa     0.227073        0.145901        0.466919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57519591     iterations=    12 aa     -1.23979        0.788215         1.89301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96961480     iterations=     8 aa      2.33466        0.678720       -0.626029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66330897     iterations=    14 aa    -0.877172         1.82185        -1.61102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48306367     iterations=    12 aa     0.405684         1.47325         1.79335    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00332876     iterations=    14 aa     -1.78604         2.37524        -1.33531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46181305     iterations=     7 aa     0.213826         2.29739         1.81124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26732182     iterations=    10 aa    -0.326502       -0.757900        -2.91130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96961480     iterations=     9 aa    -0.240777       -0.780621        0.635609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44963673     iterations=    11 aa     -2.31855        -1.10884        0.391395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96916367     iterations=    15 aa      2.16477        -1.41671        -1.66317    
guidesymopt> BEST orientation guidesym value     -21.00332876     for aa     -2.446851681        0.6995932094        -1.010087660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7099658     RMS=    0.6941795895E-02
guidesymcheck> mean and sd:         0.4791204711        0.3881820302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9401153184        1.9401153184       -3.7498869537
guidesymcheck> mean and sd:         0.4706031486        0.4086815715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.5661706922        2.8627971151       -3.4684729331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23083 E=    -119.895102022397     steps=  131 RMS= 0.67153E-02 Markov E=    -120.709965797471     t=     1412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23084 E=    -119.956464394493     steps=   92 RMS= 0.70171E-02 Markov E=    -120.709965797471     t=     1412.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23085 E=    -120.752805504671     steps=  136 RMS= 0.70477E-02 Markov E=    -120.709965797471     t=     1412.4
guidesymopt> initial guidesym value for identity orientation=    -20.62634841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05809905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69636035     iterations=    10 aa      2.44431        0.907021         1.13455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44268570     iterations=    10 aa    -0.866794        -2.05242         1.21261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71354696     iterations=     7 aa    -0.471070         1.25891       -0.167265    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05809905     iterations=    12 aa      2.30662        -1.73988        -1.32910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74020206     iterations=     8 aa    -0.473071        -1.55303       -0.568759    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05809905     iterations=     6 aa     -1.05764        0.202328        -2.14362    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05809905     iterations=    18 aa     0.207294         2.32695        0.526267    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05809905     iterations=    12 aa      1.01900         2.04253        0.143803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62618558     iterations=     6 aa     0.702158        0.672644         1.29431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81401238     iterations=    15 aa      1.59238        0.133513E-01    0.102758    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05809905     iterations=     8 aa      2.51666       -0.922941        -1.19651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57452082     iterations=    14 aa      2.57946        0.375245E-01     1.14582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71354696     iterations=    13 aa     0.633819        -1.68632       -0.139273    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05809905     iterations=     6 aa      2.30428        0.629599       -0.712092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85888735     iterations=    12 aa      1.66660         1.61884       -0.726579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64967997     iterations=     8 aa     0.218215        -2.24319        0.639060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55192608     iterations=     9 aa     -1.90839        0.982859         1.77045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45358199     iterations=    12 aa    -0.121536        0.515017        0.980487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85483144     iterations=     7 aa     -2.80252       -0.855456        0.135306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62612558     iterations=    10 aa      2.66000       -0.210606        0.882152E-01
guidesymopt> BEST orientation guidesym value     -21.05809905     for aa      2.306615525        -1.739881051        -1.329095386     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7528055     RMS=    0.7047685782E-02
guidesymcheck> mean and sd:         0.5026473246        0.3622752102 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2613570254        2.2613570254       -3.6973056965
guidesymcheck> mean and sd:         0.5024899389        0.3926653289 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.7162336279        2.3514985778       -3.6141177368
      36        2.4229832662        2.6922579625       -3.6629286687
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23086 E=     -119.3823315800 steps=   68 RMS= 0.62182E-02                               t=     1412.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23087 E=     -119.3682209608 steps=   71 RMS= 0.64592E-02                               t=     1412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23088 E=    -119.293393667159     steps=  114 RMS= 0.59091E-02 Markov E=    -120.752805504671     t=     1412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23089 E=    -120.541474849412     steps=   99 RMS= 0.61225E-02 Markov E=    -120.752805504671     t=     1412.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23090 E=    -120.026846684755     steps=  122 RMS= 0.63638E-02 Markov E=    -120.752805504671     t=     1412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23091 E=    -120.736071776982     steps=  122 RMS= 0.79974E-02 Markov E=    -120.752805504671     t=     1412.8
guidesymopt> initial guidesym value for identity orientation=    -20.75476778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28698878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97361113     iterations=    10 aa     0.436354        -1.22693       -0.687977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28698878     iterations=    15 aa     0.848348       -0.970060         2.61491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94221942     iterations=    14 aa     -2.50598        -1.13506        0.216368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66947842     iterations=    10 aa    -0.548941         1.63991       -0.107254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69392262     iterations=     9 aa     -1.34607        0.661923        -1.43182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69058937     iterations=    11 aa     0.614992        -1.72860        0.860958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55821422     iterations=    17 aa      1.39117         2.59805        -1.00954    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28698878     iterations=    18 aa      2.05950        -1.97395        -1.39372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95580806     iterations=    10 aa      1.58725        0.210586        0.236302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95580806     iterations=    15 aa     0.817882         1.73099         1.70330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06772070     iterations=    13 aa     0.695072        -2.33233         1.11530    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00312969     iterations=    14 aa    -0.587585        0.597390        0.557088E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04230601     iterations=    11 aa    -0.264472        -1.07222        -1.77543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83915502     iterations=     7 aa    -0.773305E-02     1.53926       -0.185566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83915502     iterations=     7 aa    -0.171318        -1.60742       -0.352935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83514653     iterations=    10 aa     -1.56056        -1.61620        -1.44390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83575340     iterations=    13 aa    -0.216040         1.11675        0.117644    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95580806     iterations=    13 aa     -1.54010       -0.164290        0.200150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93828687     iterations=     6 aa     -1.54408         1.82558         1.23160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04230601     iterations=    12 aa    -0.118270        -1.05589        -1.54216    
guidesymopt> BEST orientation guidesym value     -21.28698878     for aa      2.301204563        -1.386215997        -1.291274159     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7360718     RMS=    0.7997436717E-02
guidesymcheck> mean and sd:         0.4797063333        0.3435271665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6513519866        1.6513519866       -3.5206857788
guidesymcheck> mean and sd:         0.4706916242        0.3436959699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6513519866        2.3076744727       -3.6515614006
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23092 E=    -119.223749077632     steps=  108 RMS= 0.77452E-02 Markov E=    -120.736071776982     t=     1412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23093 E=    -120.229779696617     steps=   86 RMS= 0.53125E-02 Markov E=    -120.736071776982     t=     1412.9
guidesymopt> initial guidesym value for identity orientation=    -20.69231816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29066835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96993241     iterations=     9 aa     -1.82915        -1.01530       -0.228097    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29066835     iterations=     9 aa     -1.09972        0.106707        -1.61574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70004242     iterations=    12 aa     -1.07778        -2.97078       -0.336610E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98344631     iterations=    15 aa    -0.460601        0.610242       -0.284968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69945325     iterations=     7 aa    -0.319014        0.114620         1.46521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76272019     iterations=     9 aa     -1.18944        0.859735         1.41885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93006113     iterations=     7 aa    -0.917409        0.307047        0.944761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79021212     iterations=    20 aa    -0.610107        0.759529         2.61539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70004242     iterations=    13 aa     -2.48226         1.91941        0.288955E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98344631     iterations=    14 aa    -0.187856        -2.53425       -0.778071    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29066835     iterations=    12 aa    -0.898082       -0.424994       -0.639762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90695552     iterations=    20 aa     -2.05144       -0.342614        0.679737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93006113     iterations=    13 aa      2.07393       -0.885081        0.471127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48237521     iterations=     8 aa    -0.588902       -0.955540E-01    -2.15816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.23301077     iterations=    13 aa    -0.169647         2.33861        0.517763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83780850     iterations=    10 aa     0.858962        -1.73814        -1.67274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83780850     iterations=    16 aa      1.56594        0.485190        0.415823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96993241     iterations=    16 aa     -2.22415        0.263411       -0.949951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60527638     iterations=    15 aa     -1.57671       -0.841544         2.33259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74261463     iterations=     9 aa    -0.432377        -1.56345       -0.637745    
guidesymopt> BEST orientation guidesym value     -21.29066835     for aa     -1.099715011        0.1067072988        -1.615735242     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2297797     RMS=    0.5312477119E-02
guidesymcheck> mean and sd:         0.4556903770        0.3440489357 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7754110786        1.7754110786       -3.7322143581
guidesymcheck> mean and sd:         0.4622607369        0.3379634075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23094 E=    -119.228777760336     steps=  134 RMS= 0.66042E-02 Markov E=    -120.229779696617     t=     1413.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23095 E=    -120.408532304717     steps=  167 RMS= 0.75735E-02 Markov E=    -120.229779696617     t=     1413.1
guidesymopt> initial guidesym value for identity orientation=    -20.40837286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49809199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40391729     iterations=    12 aa    -0.438083        -1.71241        0.182897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42988961     iterations=     7 aa     0.430511        0.293197       -0.970483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92223253     iterations=     7 aa    -0.529230        -2.15027        0.371102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71500654     iterations=    22 aa    -0.890639        0.521661        0.228042E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45630266     iterations=     9 aa     0.345326         1.66961        0.502348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59272351     iterations=     9 aa      2.17982       -0.931420        0.405058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73746044     iterations=    12 aa    -0.460562         1.56619        0.348766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44320271     iterations=    14 aa     -2.32968         1.56842       -0.252871    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92223253     iterations=    13 aa     -2.14749         2.02498        -1.49591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92223253     iterations=    16 aa     -1.88570        -1.19462       -0.483478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71349473     iterations=     7 aa      1.11608         1.59635         1.10480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73746044     iterations=    12 aa    -0.598427         1.52998        0.481656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92223253     iterations=    16 aa      1.11235        0.141713E-01    -1.79902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64391211     iterations=    12 aa     -1.11349       -0.256150         1.76420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71500654     iterations=    15 aa     0.690370         1.32954        -2.63517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75329544     iterations=    16 aa     0.290449         2.29957       -0.956125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75329544     iterations=    31 aa     0.939621E-01    -1.06019        -1.17734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75329544     iterations=    14 aa     0.725191       -0.685397        0.144931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71349473     iterations=    23 aa     -1.33976       -0.113792       -0.137544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37791939     iterations=     9 aa    -0.299975E-01    0.238901       -0.982640    
guidesymopt> BEST orientation guidesym value     -21.49809199     for aa     -1.118126660        0.9168182831        -2.590797333     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4085323     RMS=    0.7573548449E-02
guidesymcheck> mean and sd:         0.4155446217        0.3475655253 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.4592362021        1.4592362021       -3.2367831351
      52        1.7778855651        1.7778855651       -3.6369355050
guidesymcheck> suggest replacing atom       52 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23096 E=     -118.9827567767 steps=   45 RMS= 0.75341E-02                               t=     1413.2
guidesymcheck> suggest replacing atom       16 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23097 E=     -119.0528248517 steps=   70 RMS= 0.77659E-02                               t=     1413.2
guidesymcheck> mean and sd:         0.4027683267        0.3289423144 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23098 E=    -118.979786312759     steps=  145 RMS= 0.76029E-02 Markov E=    -120.408532304717     t=     1413.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23099 E=    -119.355117225975     steps=   86 RMS= 0.63766E-02 Markov E=    -120.408532304717     t=     1413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23100 E=    -120.409100399375     steps=   55 RMS= 0.54281E-02 Markov E=    -120.408532304717     t=     1413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23101 E=    -119.861848540638     steps=   91 RMS= 0.77536E-02 Markov E=    -120.409100399375     t=     1413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23102 E=    -119.660518319003     steps=  100 RMS= 0.70545E-02 Markov E=    -120.409100399375     t=     1413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23103 E=    -120.397576976759     steps=   88 RMS= 0.73235E-02 Markov E=    -120.409100399375     t=     1413.6
guidesymopt> initial guidesym value for identity orientation=    -20.57115004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34437417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53361174     iterations=     7 aa    -0.406026       -0.778547E-01    -1.74336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77255032     iterations=    18 aa     0.941153        -2.05671       -0.261562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63533556     iterations=    13 aa     0.710683         1.87741         1.75513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55660677     iterations=     7 aa    -0.990104         2.78507       -0.478283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88576100     iterations=    15 aa    -0.615005         1.04859         2.01678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72934509     iterations=     7 aa     0.666860        -2.15666       -0.827591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87217468     iterations=    18 aa    -0.970144E-01    -1.08388        -1.51131    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34437417     iterations=    14 aa     0.871414        -1.02772         2.69033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75203629     iterations=     9 aa     0.147488       -0.692559         2.08493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52865832     iterations=    19 aa      2.29836        -1.19979       -0.288450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46425968     iterations=     8 aa    -0.340487        0.105241         1.75564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87217468     iterations=     7 aa      1.05532       -0.109726         1.32962    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34437417     iterations=    11 aa      2.19505        0.595445       -0.557101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81677169     iterations=     9 aa     0.634604        -1.38010        0.623068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81677169     iterations=     8 aa     0.782718         1.52537       -0.781174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62183359     iterations=     5 aa     -1.66476        -1.37299         1.18079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72934509     iterations=    11 aa    -0.797295        -2.44865        -1.38229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77414978     iterations=    13 aa     0.839050        -1.12346        -3.22903    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34437417     iterations=    10 aa    -0.632642         2.38998         1.07240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76208834     iterations=    12 aa     -1.21707       -0.563939E-01     1.55071    
guidesymopt> BEST orientation guidesym value     -21.34437417     for aa     0.8714140822        -1.027716333         2.690327754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3975770     RMS=    0.7323534847E-02
guidesymcheck> mean and sd:         0.4397289230        0.3634144280 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5363968182        1.5363968182       -3.7079440483
      52        1.8322400571        1.8322400571       -3.7438003542
guidesymcheck> suggest replacing atom       52 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23104 E=     -118.8517453981 steps=   46 RMS= 0.58897E-02                               t=     1413.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23105 E=     -120.6783358863 steps=   72 RMS= 0.74642E-02                               t=     1413.7
guidesymcheck> mean and sd:         0.4146585452        0.3237965955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5363968182        1.6385212328       -3.6413344383
guidesymcheck> new minimum improves the energy from     -120.3975770     to     -120.6783359    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23106 E=    -120.691093347364     steps=   68 RMS= 0.65672E-02 Markov E=    -120.678335886262     t=     1413.7
guidesymopt> initial guidesym value for identity orientation=    -20.48884243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57731846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41108768     iterations=     8 aa     0.256368         1.91042       -0.817583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70104805     iterations=     7 aa    -0.309574         2.04723        -1.82353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79040793     iterations=     6 aa      1.75026       -0.618323         1.78717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70104805     iterations=    10 aa      1.47284       -0.190246        0.104811E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57974808     iterations=    12 aa      1.79374        -2.19908        0.609463    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.57731846     iterations=     9 aa      1.98134        0.994755       -0.320986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41108768     iterations=    12 aa     -2.24545       -0.534864         1.70359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86854324     iterations=    15 aa    -0.336254       -0.636083         2.17733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72023153     iterations=    11 aa     -1.85243       -0.410933       -0.466040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61347708     iterations=     8 aa    -0.848769         2.79230       -0.463097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86854324     iterations=    11 aa      2.29152        -1.22580       -0.336553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79121179     iterations=     8 aa    -0.967000       -0.193533         1.95731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48469306     iterations=    10 aa     -2.17449        -1.06241        0.606539    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.57731846     iterations=    14 aa     0.682858        -1.09333         2.47984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60579212     iterations=    10 aa     0.239466        0.263806        -2.14599    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.57731846     iterations=    18 aa     0.969916        -1.04273         2.79244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57974808     iterations=    15 aa    -0.678066        0.290214         2.97914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86854324     iterations=    10 aa      2.10815         1.60627        0.505487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51889066     iterations=     6 aa      1.44027        -1.59089         1.53272    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.57731846     iterations=    16 aa     -1.01965       -0.480438E-01    -1.29876    
guidesymopt> BEST orientation guidesym value     -21.57731846     for aa     0.6828583156        -1.093325336         2.479838629     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6910933     RMS=    0.6567171446E-02
guidesymcheck> mean and sd:         0.3800894098        0.3202728811 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3716523238        1.3716523238       -3.4751922746
      16        1.6028405867        1.6028405867       -3.3165460132
guidesymcheck> suggest replacing atom       16 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23107 E=     -119.7798336238 steps=   58 RMS= 0.50941E-02                               t=     1413.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23108 E=     -120.5047666820 steps=   96 RMS= 0.58215E-02                               t=     1413.8
guidesymcheck> mean and sd:         0.3874166019        0.3226205444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4611188313        1.5617047507       -2.8219755496
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23109 E=    -120.504681242326     steps=   74 RMS= 0.56626E-02 Markov E=    -120.691093347364     t=     1413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23110 E=    -120.072301856598     steps=  142 RMS= 0.64572E-02 Markov E=    -120.691093347364     t=     1414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23111 E=    -119.840629994706     steps=  158 RMS= 0.76033E-02 Markov E=    -120.691093347364     t=     1414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23112 E=    -120.682251614485     steps=   92 RMS= 0.75506E-02 Markov E=    -120.691093347364     t=     1414.1
guidesymopt> initial guidesym value for identity orientation=    -20.45859987    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57198081    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76898973     iterations=    14 aa     0.499449         1.92804         2.18217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72935776     iterations=     7 aa    -0.663746        0.443594        -2.48185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70470444     iterations=    10 aa     -1.34264         2.12207        -1.87497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54480625     iterations=     9 aa    -0.195040E-01    0.500121        0.806172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61508841     iterations=     8 aa     0.847308E-01     1.75692        -1.61176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74225199     iterations=     8 aa     -1.50777        0.834066       -0.912466    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.57198081     iterations=    15 aa    -0.281799       -0.948685        0.984457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76898973     iterations=     7 aa     -1.67203       -0.189853        0.362378    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08171159     iterations=    20 aa     -2.33871       -0.961383E-01    -1.01528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70470444     iterations=    10 aa     0.777719        -2.19580         1.69844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78772079     iterations=     7 aa      1.23632         1.28259        -1.24618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58223261     iterations=    11 aa     -2.76992        0.252962        0.620856E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88264437     iterations=    15 aa     0.301901E-02    -1.09744        -1.56419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61508841     iterations=    20 aa      1.65761       -0.235820        0.668387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76898973     iterations=    10 aa      1.47235       -0.534117E-01    0.147576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79383018     iterations=    13 aa      2.26997       -0.720094        0.549796    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.57198081     iterations=    10 aa    -0.368062       -0.902642        0.803887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76898973     iterations=    17 aa     0.461543         1.95699         2.20857    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.57198081     iterations=    19 aa    -0.546980       -0.780130        0.390670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49869009     iterations=     9 aa    -0.469004E-01    0.376629E-01    -1.07650    
guidesymopt> BEST orientation guidesym value     -21.57198081     for aa    -0.3680616476       -0.9026421098        0.8038867771     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6822516     RMS=    0.7550592259E-02
guidesymcheck> mean and sd:         0.3780491178        0.3195812579 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.4237855976        1.4237855976       -3.5134801413
      16        1.5671211909        1.5671211909       -3.2979651382
guidesymcheck> suggest replacing atom       16 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23113 E=     -119.7800277029 steps=   62 RMS= 0.41438E-02                               t=     1414.2
guidesymcheck> suggest replacing atom       29 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23114 E=     -120.2732424649 steps=   64 RMS= 0.69716E-02                               t=     1414.2
guidesymcheck> mean and sd:         0.3829721604        0.3249316053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4897372760        2.2515455246       -3.7512698992
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23115 E=    -119.510523520118     steps=  136 RMS= 0.73358E-02 Markov E=    -120.682251614485     t=     1414.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23116 E=    -118.913615269494     steps=  117 RMS= 0.79505E-02 Markov E=    -120.682251614485     t=     1414.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23117 E=    -120.674924251491     steps=   98 RMS= 0.79263E-02 Markov E=    -120.682251614485     t=     1414.4
guidesymopt> initial guidesym value for identity orientation=    -20.46292361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59362075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80973927     iterations=     6 aa    -0.535962        0.254735       -0.755565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61631223     iterations=     8 aa     0.320801         1.79766        -1.78531    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88195033     iterations=     9 aa      1.04941       -0.643857E-01     1.20099    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59362075     iterations=    17 aa     -1.00505       -0.947057E-01    -1.20731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76984964     iterations=    18 aa      2.04906       -0.104558         2.14646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42161083     iterations=    11 aa     0.159186        0.211698E-01    -1.16442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78722498     iterations=     7 aa    -0.150963        0.853854        -1.00004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04367268     iterations=    13 aa     -2.25805         1.58533        -1.50219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56299099     iterations=     7 aa     0.330639       -0.166261       -0.488907    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59362075     iterations=    13 aa    -0.751548E-01    -1.02799         1.37501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54312798     iterations=    18 aa     0.646424       -0.652726E-01    -2.53103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88195033     iterations=    10 aa     0.834795       -0.524862        0.288779    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72052199     iterations=    14 aa      1.39117       -0.718834       -0.917792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56299099     iterations=     8 aa     0.368883        0.860334E-01    0.885299    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.59362075     iterations=    26 aa      1.15185         1.89246        0.305956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88195033     iterations=     9 aa     -2.16208        0.485352        0.565862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50816960     iterations=    11 aa    -0.549240E-01   -0.323764E-01     1.31478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84697575     iterations=     8 aa      1.51296        0.988621        0.563357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88195033     iterations=    26 aa     -1.89573         1.05468        0.242854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50816960     iterations=    12 aa    -0.491959E-01    0.379914E-01    -1.06496    
guidesymopt> BEST orientation guidesym value     -21.59362075     for aa    -0.7515477272E-01    -1.027986588         1.375012573     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6749243     RMS=    0.7926340360E-02
guidesymcheck> mean and sd:         0.3748364321        0.3143672934 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3752437218        1.3752437218       -3.4738884425
      16        1.5445727591        1.5445727591       -3.3212711956
guidesymcheck> suggest replacing atom       16 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23118 E=     -119.7787154567 steps=   55 RMS= 0.79226E-02                               t=     1414.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23119 E=     -120.2739437485 steps=   69 RMS= 0.65465E-02                               t=     1414.5
guidesymcheck> mean and sd:         0.3829048748        0.3252073407 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.3785289535        1.4655505093       -2.9887897586
       4        1.4360717392        2.2250107352       -3.7531009177
guidesymcheck> suggest replacing atom        4 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23120 E=     -120.6977609319 steps=  113 RMS= 0.61098E-02                               t=     1414.6
guidesymcheck> suggest replacing atom       13 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23121 E=     -119.7694233169 steps=   40 RMS= 0.67846E-02                               t=     1414.6
guidesymcheck> new minimum improves the energy from     -120.6749243     to     -120.6977609    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23122 E=    -120.572165598396     steps=   60 RMS= 0.73833E-02 Markov E=    -120.697760931872     t=     1414.6
guidesymopt> initial guidesym value for identity orientation=    -20.47271296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05848502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57665339     iterations=     9 aa     0.931615        -1.92766        -1.73062    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13249618     iterations=     9 aa    -0.958508        0.979310         2.50267    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42644160     iterations=    10 aa    -0.926383        -2.04832       -0.273007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57665339     iterations=     7 aa      1.45749        -1.22744        -1.20906    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32016732     iterations=    15 aa     0.998629        -1.01349         2.73929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09674160     iterations=    14 aa      2.30611       -0.650356        0.536450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49896418     iterations=    12 aa      2.24878       -0.202956         1.57844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59535450     iterations=     8 aa     0.297271        0.414874         2.54099    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32016732     iterations=    17 aa     -1.08970         2.28353         1.22769    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32016732     iterations=    19 aa    -0.719120       -0.634213       -0.158927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65342999     iterations=     8 aa     -1.40337        -1.09829        -1.50171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59535450     iterations=     9 aa     0.327263       -0.201165       -0.413979    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32016732     iterations=    12 aa      2.29986        -1.14774        -1.27522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48980676     iterations=    11 aa      1.32005         1.32570         1.40367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59535450     iterations=    11 aa      2.73597         1.88687       -0.520097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82317134     iterations=     8 aa     0.545841        0.796094        -1.81690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48980676     iterations=     8 aa     -1.43846       -0.581048        0.884782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49175046     iterations=     6 aa    -0.861583       -0.711269         1.58720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32016732     iterations=    19 aa     -1.18604         2.26122         1.25588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38107815     iterations=    15 aa     -1.58065         1.02722        0.684832    
guidesymopt> BEST orientation guidesym value     -21.32016732     for aa     -1.186042207         2.261219287         1.255879126     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5721656     RMS=    0.7383317568E-02
guidesymcheck> mean and sd:         0.3839450685        0.2984186280 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.3377413519        1.3377413519       -3.1622287114
      24        1.5515005830        1.5515005830       -3.6265203497
guidesymcheck> suggest replacing atom       24 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23123 E=     -119.3726848890 steps=   41 RMS= 0.58723E-02                               t=     1414.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23124 E=     -119.2042547830 steps=   66 RMS= 0.70243E-02                               t=     1414.7
guidesymcheck> mean and sd:         0.3928673970        0.2987748045 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23125 E=    -119.626625683371     steps=   85 RMS= 0.51977E-02 Markov E=    -120.572165598396     t=     1414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23126 E=    -120.255276607173     steps=   80 RMS= 0.75004E-02 Markov E=    -120.572165598396     t=     1414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23127 E=    -119.814483753027     steps=  142 RMS= 0.74580E-02 Markov E=    -120.572165598396     t=     1414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23128 E=    -119.210126992433     steps=   82 RMS= 0.75045E-02 Markov E=    -120.572165598396     t=     1415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23129 E=    -119.444903324764     steps=   80 RMS= 0.76352E-02 Markov E=    -120.572165598396     t=     1415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23130 E=    -120.572507811925     steps=   77 RMS= 0.60847E-02 Markov E=    -120.572165598396     t=     1415.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23131 E=    -120.572884573258     steps=   83 RMS= 0.45944E-02 Markov E=    -120.572507811925     t=     1415.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23132 E=    -120.117642930213     steps=   99 RMS= 0.76579E-02 Markov E=    -120.572884573258     t=     1415.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23133 E=    -119.619062909268     steps=   83 RMS= 0.66261E-02 Markov E=    -120.572884573258     t=     1415.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23134 E=    -120.234522884946     steps=   82 RMS= 0.70682E-02 Markov E=    -120.572884573258     t=     1415.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23135 E=    -120.038235382226     steps=  188 RMS= 0.68356E-02 Markov E=    -120.572884573258     t=     1415.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23136 E=    -119.847544772564     steps=   93 RMS= 0.77120E-02 Markov E=    -120.572884573258     t=     1415.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23137 E=    -119.294492005237     steps=  107 RMS= 0.71089E-02 Markov E=    -120.572884573258     t=     1415.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23138 E=    -119.745962848708     steps=   78 RMS= 0.72628E-02 Markov E=    -120.572884573258     t=     1415.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23139 E=    -120.281979997302     steps=   76 RMS= 0.77238E-02 Markov E=    -120.572884573258     t=     1415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23140 E=    -119.654182655945     steps=  122 RMS= 0.58875E-02 Markov E=    -120.572884573258     t=     1415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23141 E=    -119.853491391423     steps=   85 RMS= 0.69289E-02 Markov E=    -120.572884573258     t=     1415.7
guidesymopt> initial guidesym value for identity orientation=    -20.22848368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30896830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50334009     iterations=    16 aa    -0.717329         1.44741        0.512618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72893636     iterations=    18 aa      1.18165        0.474457         1.70082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40357253     iterations=    11 aa     -1.87418        -2.50341        0.166637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20194442     iterations=     6 aa    -0.460149       -0.457455        -2.54825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58303721     iterations=     7 aa      1.60131       -0.829016       -0.924458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94052072     iterations=    21 aa     -2.40314        0.426130        -1.19543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25963944     iterations=    15 aa      1.84013         1.83812        -1.09840    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30896830     iterations=    12 aa    -0.832617       -0.482186       -0.589346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35128279     iterations=    14 aa     -1.35240         1.40922        -2.28870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72893636     iterations=    10 aa     -2.13441       -0.157899        0.800655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51229186     iterations=     8 aa     0.253005        0.820953        -1.20845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50334009     iterations=    18 aa     0.368848        -1.50803        0.173628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12148451     iterations=     8 aa     0.191965E-01    0.230306       -0.722780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73858836     iterations=    11 aa     -1.83661         1.45296        -1.62807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72893636     iterations=    10 aa     0.413696        -1.09564        -1.12139    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30896830     iterations=    12 aa      2.13485        0.726487       -0.570163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72140176     iterations=    19 aa     -2.19315       -0.262773         1.05144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94052072     iterations=    11 aa    -0.666264         1.06302         2.13627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03838451     iterations=     9 aa    -0.506200        -2.50433       -0.891632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63254563     iterations=    12 aa    -0.520126       -0.304873       -0.448279    
guidesymopt> BEST orientation guidesym value     -21.30896830     for aa      2.134848001        0.7264865335       -0.5701628188     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8534914     RMS=    0.6928856267E-02
guidesymcheck> mean and sd:         0.4069819721        0.3338314364 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4047477124        0.3300386604 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5322114805        1.7493270848       -3.8021992380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23142 E=    -120.122547112898     steps=   80 RMS= 0.60601E-02 Markov E=    -119.853491391423     t=     1415.8
guidesymopt> initial guidesym value for identity orientation=    -20.42882302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40679528    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.40679528     iterations=    11 aa    -0.634980       -0.658195       -0.123821    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42506531     iterations=     8 aa    -0.991081        0.930965        -2.73656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79137791     iterations=     8 aa     -2.06841        -1.37768         1.24687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.40679528     iterations=    15 aa      2.18974        -1.73836        -1.37403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95964762     iterations=    16 aa    -0.482766        0.656176       -0.146072    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42506531     iterations=    16 aa    -0.339916       -0.886490        0.807685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.27351842     iterations=    15 aa     -1.22203        -1.75647       -0.653981E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27351842     iterations=    12 aa     0.740928        -2.22051         1.02302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68362824     iterations=    13 aa     -1.15639       -0.101510         2.38088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95964762     iterations=    37 aa     0.414540        0.918099        -2.11962    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42506531     iterations=    15 aa      1.60532        -2.51658        -1.45169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63303282     iterations=    14 aa     -2.25149       -0.813108        -2.01459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54294892     iterations=     8 aa     -2.74872       -0.106371        0.171154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84863799     iterations=    35 aa    -0.941941        -2.53018         1.73138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95964762     iterations=    11 aa    -0.125800        -2.45153       -0.731100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95964762     iterations=    12 aa      1.54995        -1.73674        0.170213E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40334347     iterations=     9 aa     0.551057        -2.75113       -0.536882E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42506531     iterations=    16 aa     -1.42151         2.25103         1.29354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95964762     iterations=    10 aa    -0.937979       -0.831288         2.90779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58177211     iterations=     8 aa     -1.98912       -0.476250        -2.13160    
guidesymopt> BEST orientation guidesym value     -21.42506531     for aa     -1.421509137         2.251030210         1.293535609     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1225471     RMS=    0.6060146281E-02
guidesymcheck> mean and sd:         0.3809937823        0.3151337019 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.4515890084        1.4515890084       -3.5835293437
      29        1.5463848702        1.5463848702       -3.1404605379
guidesymcheck> suggest replacing atom       29 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23143 E=     -119.1411901219 steps=   45 RMS= 0.49179E-02                               t=     1415.9
guidesymcheck> suggest replacing atom       24 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23144 E=     -119.6858723894 steps=  148 RMS= 0.75428E-02                               t=     1415.9
guidesymcheck> mean and sd:         0.3705893214        0.2977117249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7960810730        3.3424659432       -2.8957775558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23145 E=    -119.947156247526     steps=  157 RMS= 0.65170E-02 Markov E=    -120.122547112898     t=     1416.0
guidesymopt> initial guidesym value for identity orientation=    -20.10911216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58560029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53991912     iterations=     7 aa      1.12286         2.16489        -1.46819    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61178666     iterations=     8 aa     -2.04377       -0.616814        0.939633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58560029     iterations=    17 aa     0.938948       -0.313113         1.21602    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61269542     iterations=     9 aa     -1.19466        -1.44601        0.456651    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73203275     iterations=    11 aa     -2.03849       -0.868672       -0.629167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42560150     iterations=     8 aa    -0.609463        0.402176        -1.96815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43975015     iterations=     7 aa      2.67594        -1.63172        0.454284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39261108     iterations=    11 aa     0.277284       -0.228729E-02   -0.205639    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78038346     iterations=    17 aa     -1.02235        0.654157        -2.45126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52944296     iterations=     8 aa     0.339112        -1.10647       -0.662136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57569303     iterations=    23 aa      1.13748        -1.70673        -1.19137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42560150     iterations=    21 aa    -0.637157        0.242611        -1.54858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61269542     iterations=     7 aa      1.25014        0.370936       -0.449585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61178666     iterations=     8 aa     0.888013       -0.732200       -0.404506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73203275     iterations=    10 aa     0.330447        -2.25771        0.856780    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79564870     iterations=    11 aa     0.906443        -2.12862       -0.228838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42560150     iterations=     6 aa    -0.573544        0.521389        -2.26121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78038346     iterations=    12 aa      2.40025       -0.183413       -0.874181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32057481     iterations=     9 aa     0.384113        -1.25099         1.09088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61178666     iterations=    25 aa     -1.03124        -1.51547        -2.82753    
guidesymopt> BEST orientation guidesym value     -20.79564870     for aa     0.9064425107        -2.128624827       -0.2288376807     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9471562     RMS=    0.6517026155E-02
guidesymcheck> mean and sd:         0.5064026431        0.3382655119 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5261765980        0.4171553785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.6978250598        3.9655755598       -3.5751842344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23146 E=    -119.942646134717     steps=  152 RMS= 0.69228E-02 Markov E=    -119.947156247526     t=     1416.1
guidesymopt> initial guidesym value for identity orientation=    -20.06349568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60117310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07040903     iterations=     7 aa      1.56014       -0.794600         1.08025    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60117310     iterations=     9 aa      1.13765         1.11251         2.64065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24964443     iterations=     9 aa     0.627039       -0.201631         1.70418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13809029     iterations=     8 aa      2.38092        -2.05920        0.501951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50337370     iterations=     8 aa    -0.439892        -1.41273       -0.410157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52850181     iterations=    13 aa    -0.388003        0.943850       -0.732580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19483591     iterations=    11 aa      2.24657        -1.80382        0.204922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30161437     iterations=    10 aa     0.923957         1.83301         1.63355    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60117310     iterations=    14 aa     -1.51987         1.38698        0.280777E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21396576     iterations=    10 aa     0.131563       -0.108790         2.00611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49636956     iterations=    15 aa    -0.481207E-01    -2.31650         1.25127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50337370     iterations=     6 aa    -0.338673        -1.43384       -0.296757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08126162     iterations=     9 aa     0.555752        -1.43860       -0.791125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50337370     iterations=     7 aa     0.588659E-01     1.67420        0.216803E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41780442     iterations=     8 aa     0.473381E-02     2.41730        0.343883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52850181     iterations=    11 aa    -0.806781        0.588729        0.274319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13809029     iterations=     8 aa     0.364438       -0.126967        -2.07458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45099028     iterations=    10 aa     0.149239         1.34561         1.01187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23221508     iterations=     7 aa     -1.01120        -1.97037        -1.05519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14738712     iterations=     7 aa      2.03877         1.05517        -1.27498    
guidesymopt> BEST orientation guidesym value     -20.60117310     for aa      1.042090111         2.209841494        -1.395883424     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9426461     RMS=    0.6922835311E-02
guidesymcheck> mean and sd:         0.5517566999        0.4439751993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.4269218392        2.4269218392       -3.6351269307
guidesymcheck> mean and sd:         0.4841636115        0.3232445218 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23147 E=    -119.929653011879     steps=   78 RMS= 0.67813E-02 Markov E=    -119.942646134717     t=     1416.2
guidesymopt> initial guidesym value for identity orientation=    -20.24808154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71708047    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71612135     iterations=    13 aa     0.858376        0.853364        -2.69321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40040001     iterations=     7 aa      1.01316       -0.212196         1.79553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53808496     iterations=     6 aa     0.279695        -1.27131        -1.75291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39615733     iterations=     6 aa    -0.117857       -0.121179        -1.92808    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71708047     iterations=    14 aa     -1.81622         1.89329        -1.41341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63923394     iterations=    11 aa      1.19746        -1.15173         1.33176    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27478602     iterations=     9 aa     0.959914       -0.927416E-01    -2.81584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40040001     iterations=     9 aa    -0.292383         2.24956       -0.281502    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71708047     iterations=    13 aa     0.954319        0.333337       -0.474742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26420694     iterations=    14 aa    -0.351495E-01     2.73588       -0.696462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23519715     iterations=     9 aa    -0.265599         1.40018       -0.469327    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71708047     iterations=    28 aa     -2.10085       -0.537187       -0.401106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26420694     iterations=     8 aa     0.534418       -0.252523        0.237812    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71708047     iterations=     9 aa      1.35868        -2.33398         1.47249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51450827     iterations=    13 aa     0.149147       -0.426121         1.83980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39615733     iterations=     9 aa      2.49291         1.80010       -0.201482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51352114     iterations=     4 aa    -0.705919        -1.74714        0.971427    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81567857     iterations=    18 aa     -1.96197        0.823710        0.533991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27478602     iterations=     7 aa      2.44335        -1.35480        0.904005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36341414     iterations=     8 aa    -0.112573       -0.372661        -2.04622    
guidesymopt> BEST orientation guidesym value     -20.81567857     for aa     -1.961970551        0.8237104211        0.5339905303     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9296530     RMS=    0.6781267521E-02
guidesymcheck> mean and sd:         0.5045194134        0.4149778490 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.9572684136        1.9572684136       -3.5192718390
       9        2.1352680811        2.1352680811       -3.7139447651
guidesymcheck> suggest replacing atom        9 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23148 E=     -119.9470186996 steps=   63 RMS= 0.58941E-02                               t=     1416.3
guidesymcheck> suggest replacing atom       52 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23149 E=     -118.4991736561 steps=   96 RMS= 0.69220E-02                               t=     1416.3
guidesymcheck> mean and sd:         0.4795863924        0.3710324968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.7161103568        3.6733787704       -2.4474097565
guidesymcheck> new minimum improves the energy from     -119.9296530     to     -119.9470187    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23150 E=    -120.181450393971     steps=  115 RMS= 0.76939E-02 Markov E=    -119.947018699629     t=     1416.4
guidesymopt> initial guidesym value for identity orientation=    -20.53072461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10546205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79119745     iterations=    13 aa      1.43115         1.34234         2.53040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79119745     iterations=    10 aa    -0.271621         1.87963       -0.796149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02647350     iterations=     9 aa      1.83810         1.91241        -1.50334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66240198     iterations=     7 aa      1.29459        -1.21658         1.31068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57391688     iterations=    14 aa    -0.977848        0.157470E-01   -0.273579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58681290     iterations=     8 aa    -0.148715        0.396276         2.31811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57391688     iterations=     9 aa    -0.977283        0.117884       -0.464480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69059543     iterations=    14 aa      2.06071        0.337669        -1.42152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58258782     iterations=    13 aa    -0.981000        -1.52253        0.114670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02647350     iterations=    10 aa    -0.976879         1.88029       -0.277682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83902207     iterations=     9 aa     -1.10856         1.14238        -1.18118    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34792943     iterations=    17 aa     -1.10716        0.324266        -1.96198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81364307     iterations=    12 aa    -0.604742       -0.407065         2.36789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94065282     iterations=    18 aa     0.503173        0.933131        -2.46423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47521012     iterations=    10 aa      2.11390         1.27952        -1.11883    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.34792943     iterations=    26 aa      2.34964       -0.139926       -0.919209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10546205     iterations=    10 aa     -1.43961        -1.69175        0.253709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55393409     iterations=     6 aa    -0.787019         2.35803       -0.748473E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63407161     iterations=     8 aa     0.454887E-01    -1.84412       -0.126805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54759385     iterations=    14 aa    -0.608380         2.38041         1.72103    
guidesymopt> BEST orientation guidesym value     -21.34792943     for aa      2.349644230       -0.1399255399       -0.9192090034     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1814504     RMS=    0.7693857736E-02
guidesymcheck> mean and sd:         0.4413851037        0.3904574998 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.6847561439        1.6847561439       -3.7705552110
      52        2.1084413236        2.1084413236       -3.5423472870
guidesymcheck> suggest replacing atom       52 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23151 E=     -118.4261291867 steps=   48 RMS= 0.66573E-02                               t=     1416.5
guidesymcheck> suggest replacing atom       26 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23152 E=     -119.0736448263 steps=   55 RMS= 0.59816E-02                               t=     1416.5
guidesymcheck> mean and sd:         0.4250156050        0.3659286418 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9817475440        2.9517225215       -3.4174404889
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23153 E=    -118.910939649844     steps=  120 RMS= 0.76379E-02 Markov E=    -120.181450393971     t=     1416.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23154 E=    -120.149169345173     steps=   88 RMS= 0.46561E-02 Markov E=    -120.181450393971     t=     1416.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.51366325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06270158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80629140     iterations=    13 aa      1.62298        0.500883        0.536123    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06270158     iterations=     7 aa     0.736738        0.514334        0.403683E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52063781     iterations=    11 aa      2.05180        -2.32045        0.533200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70922010     iterations=    16 aa     -2.25888         1.87141        0.675772    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06270158     iterations=     8 aa     0.736014        0.515384        0.430133E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64298763     iterations=     5 aa     0.587763        -1.32056         1.26174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97745628     iterations=    14 aa    -0.222907        0.818816        -1.17212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65092728     iterations=    13 aa     -1.50439        0.437171         1.96948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77515936     iterations=    12 aa     -1.32993         1.27966        0.104910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80629140     iterations=    14 aa    -0.999396        -1.37031         1.57406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97745628     iterations=    14 aa    -0.776769        -2.53659        -1.03506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70922010     iterations=    13 aa     0.810332E-01   -0.490699         1.11878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39525646     iterations=    13 aa    -0.629061        -1.61018        0.859953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70922010     iterations=    11 aa    -0.490630       -0.186171        -1.57013    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06270158     iterations=    20 aa     -2.33914        0.283540       -0.739096    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06270158     iterations=    11 aa     -1.75461        -1.40012        0.926259E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80629140     iterations=     9 aa      1.59313        0.626680        0.648279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03649371     iterations=    15 aa      1.00833       -0.384715        0.927770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74451218     iterations=    12 aa     -2.05547       -0.194680         1.40364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80629140     iterations=    11 aa      1.50058       -0.831291       -0.674131    
guidesymopt> BEST orientation guidesym value     -21.06270158     for aa     0.7367376894        0.5143341552        0.4036829461E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1491693     RMS=    0.4656092991E-02
guidesymcheck> mean and sd:         0.4436205687        0.2764153619 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4668169681        0.3260188984 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23155 E=    -119.965054247340     steps=   93 RMS= 0.70767E-02 Markov E=    -120.149169345173     t=     1416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23156 E=    -120.249188351360     steps=   88 RMS= 0.72347E-02 Markov E=    -120.149169345173     t=     1416.8
guidesymopt> initial guidesym value for identity orientation=    -20.37201142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02816342    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28526413     iterations=    10 aa    -0.187587        -2.42731        0.900042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73108691     iterations=    11 aa      1.76017       -0.354650E-01    0.119829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11897407     iterations=     8 aa    -0.185345         2.21131        0.758402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03864168     iterations=    15 aa      2.07254        -1.14694        0.268911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03864168     iterations=    12 aa      2.28525       -0.733033        0.453628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89173476     iterations=    11 aa     0.912030       -0.877723       -0.225576E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73108691     iterations=    18 aa     -1.37347       -0.274339        0.499589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89173476     iterations=    12 aa    -0.236501E-01     2.03069        -1.07482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72578819     iterations=    13 aa    -0.648407        -1.08352       -0.370053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03864168     iterations=     9 aa      2.48696        0.805784        0.967577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11897407     iterations=    13 aa    -0.392216       -0.949522        0.327945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03864168     iterations=    13 aa    -0.318011        0.742826       -0.728280    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28526413     iterations=    15 aa     0.886391       -0.798154        -2.44090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56036847     iterations=     7 aa     -1.98439         1.55017        0.417793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03864168     iterations=    11 aa     -1.10745        -2.43693        -1.04504    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28526413     iterations=    23 aa     -2.01866         1.72019        -1.21692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71560493     iterations=     8 aa      1.15696        0.683095         1.89936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03864168     iterations=    15 aa    -0.391461E-01    0.862295        -1.40371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54358045     iterations=     6 aa     -1.24635       -0.921538E-01    0.907248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40266617     iterations=     7 aa      1.16679        0.910830         1.59010    
guidesymopt> BEST orientation guidesym value     -21.28526413     for aa    -0.1875868698        -2.427310305        0.9000415039     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2491884     RMS=    0.7234662720E-02
guidesymcheck> mean and sd:         0.4356571882        0.3395363590 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4274871868        0.3263531396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4933997981        2.5046817606       -3.6294443898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23157 E=    -119.618165243430     steps=   84 RMS= 0.74678E-02 Markov E=    -120.249188351360     t=     1416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23158 E=    -119.796929553310     steps=   68 RMS= 0.69389E-02 Markov E=    -120.249188351360     t=     1416.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23159 E=    -118.631922841395     steps=  128 RMS= 0.68286E-02 Markov E=    -120.249188351360     t=     1417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23160 E=    -119.097306435440     steps=  106 RMS= 0.74172E-02 Markov E=    -120.249188351360     t=     1417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23161 E=    -119.632831471689     steps=   67 RMS= 0.77793E-02 Markov E=    -120.249188351360     t=     1417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23162 E=    -119.447134777630     steps=   82 RMS= 0.42904E-02 Markov E=    -120.249188351360     t=     1417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23163 E=    -118.569140907806     steps=   81 RMS= 0.73706E-02 Markov E=    -120.249188351360     t=     1417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23164 E=    -119.079261818159     steps=  105 RMS= 0.64715E-02 Markov E=    -120.249188351360     t=     1417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23165 E=    -120.242220482047     steps=   72 RMS= 0.72153E-02 Markov E=    -120.249188351360     t=     1417.3
guidesymopt> initial guidesym value for identity orientation=    -20.37578813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98001559    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05939264     iterations=    16 aa     0.258840        0.912243        -1.96751    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66060652     iterations=    18 aa     0.500190        -2.06657        -1.68492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98001559     iterations=    12 aa     0.162228E-01     2.25804       -0.813385    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34206413     iterations=    12 aa    -0.436231        -2.37227        0.802341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55687143     iterations=     7 aa      1.22470       -0.698803        -1.45161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98001559     iterations=    13 aa     0.811033         2.26216        -1.14529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73145280     iterations=    11 aa     -1.18004        0.851065         1.31838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93166219     iterations=    13 aa    -0.139349        -1.40908        -1.55657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.30531417     iterations=    14 aa     -1.07524         2.30523         1.22196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.30531417     iterations=    14 aa     0.869822         2.04928        0.419666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93166219     iterations=    21 aa    -0.579555         1.86700       -0.692234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59968191     iterations=     7 aa    -0.201707         2.58583         1.88712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93166219     iterations=    15 aa      1.34058       -0.776394E-01     1.19823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59968191     iterations=     9 aa    -0.405464         1.61433        -2.22688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66060652     iterations=     8 aa     0.514645         2.22982         1.90610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93166219     iterations=     7 aa     -2.07349       -0.449896         1.25997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99924380     iterations=    12 aa     -1.18394         2.28468        0.947126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66060652     iterations=    14 aa    -0.842231        -2.51475        -2.17153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55021658     iterations=    13 aa     0.102437        0.449218         1.24263    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34206413     iterations=    13 aa    -0.167899        -2.45074        0.902466    
guidesymopt> BEST orientation guidesym value     -21.34206413     for aa    -0.1678985348        -2.450740791        0.9024664440     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2422205     RMS=    0.7215335864E-02
guidesymcheck> mean and sd:         0.4319533502        0.3526654515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5740280664        1.5740280664       -3.5698259851
guidesymcheck> mean and sd:         0.4162993700        0.3220887929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4788569498        2.4455468574       -3.6150538609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23166 E=    -119.173252965961     steps=  116 RMS= 0.68660E-02 Markov E=    -120.242220482047     t=     1417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23167 E=    -119.676370436825     steps=   91 RMS= 0.43951E-02 Markov E=    -120.242220482047     t=     1417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23168 E=    -118.775429734937     steps=  139 RMS= 0.72300E-02 Markov E=    -120.242220482047     t=     1417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23169 E=    -119.913722688997     steps=   96 RMS= 0.73443E-02 Markov E=    -120.242220482047     t=     1417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23170 E=    -119.087789102721     steps=  101 RMS= 0.75579E-02 Markov E=    -120.242220482047     t=     1417.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23171 E=    -119.061354135746     steps=  149 RMS= 0.78500E-02 Markov E=    -120.242220482047     t=     1417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23172 E=    -120.202235765590     steps=  111 RMS= 0.60874E-02 Markov E=    -120.242220482047     t=     1417.8
guidesymopt> initial guidesym value for identity orientation=    -20.28483301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11662131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69305644     iterations=    16 aa     -1.81653        0.866755        0.760719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44798494     iterations=    19 aa     -2.47144         1.69127        0.261327    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11662131     iterations=    10 aa     -2.14196       -0.801546       -0.210107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81122556     iterations=    13 aa      1.27966        -2.01306       -0.173593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21731133     iterations=     9 aa     0.753332        -2.00302         1.57797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81122556     iterations=    12 aa     0.749049        0.825339        -2.76745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54203945     iterations=    12 aa    -0.432862        0.227317        -2.65188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80328808     iterations=    21 aa     0.206970         2.06882        -1.07564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66585596     iterations=     9 aa     -1.22064       -0.354047       -0.662499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35933717     iterations=    14 aa    -0.172311        -1.32919         2.81948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81122556     iterations=    12 aa    -0.872732       -0.718093         2.81136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51813485     iterations=     9 aa     -1.39280        0.883891        -1.49956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28935840     iterations=    10 aa     -1.53300         1.03742       -0.366327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52670228     iterations=    14 aa     -1.00081         1.05412        0.871710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01546354     iterations=    11 aa     0.774697        -1.07558         2.50110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33220018     iterations=     8 aa     -1.55943       -0.993983        0.317472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56023460     iterations=     8 aa      2.66360        -2.03516        0.196014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79425087     iterations=    15 aa    -0.527029E-01    -1.21355        -1.32777    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11662131     iterations=    10 aa     -1.77765        -1.42972        0.124246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01546354     iterations=     9 aa      1.77859        -2.29947        -1.50186    
guidesymopt> BEST orientation guidesym value     -21.11662131     for aa     -1.777645263        -1.429723190        0.1242462705     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2022358     RMS=    0.6087386867E-02
guidesymcheck> mean and sd:         0.4687357880        0.4102891288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.3301312723        2.3301312723       -3.6613521807
guidesymcheck> mean and sd:         0.4496532956        0.3560082363 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5269961020        1.7159384741       -3.7443451197
      59        1.6239309431        2.8634194212       -3.7025858977
guidesymcheck> suggest replacing atom       59 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23173 E=     -119.5548258360 steps=  135 RMS= 0.69441E-02                               t=     1417.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23174 E=     -119.7559923749 steps=  100 RMS= 0.64364E-02                               t=     1417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23175 E=    -118.275246913436     steps=  104 RMS= 0.77485E-02 Markov E=    -120.202235765590     t=     1418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23176 E=    -118.703896866084     steps=   87 RMS= 0.70980E-02 Markov E=    -120.202235765590     t=     1418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23177 E=    -119.620938593446     steps=   99 RMS= 0.72086E-02 Markov E=    -120.202235765590     t=     1418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23178 E=    -120.201581357548     steps=   68 RMS= 0.52019E-02 Markov E=    -120.202235765590     t=     1418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23179 E=    -119.162134522172     steps=  163 RMS= 0.73150E-02 Markov E=    -120.201581357548     t=     1418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23180 E=    -120.293750905474     steps=   59 RMS= 0.60917E-02 Markov E=    -120.201581357548     t=     1418.2
guidesymopt> initial guidesym value for identity orientation=    -20.25508887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10452505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92316516     iterations=    13 aa     -2.27126       -0.149859         1.10586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40378214     iterations=    30 aa      2.23584       -0.289235        -1.78584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55302667     iterations=     7 aa      1.79237        0.174890        -2.52495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92316516     iterations=    18 aa    -0.893876        -1.14129        -2.36371    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10452505     iterations=    12 aa    -0.327227        -2.41495        0.858019    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10452505     iterations=    12 aa     0.605732        0.635445        0.434672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68020136     iterations=    11 aa     -2.28831        0.125252        -2.22960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92316516     iterations=    12 aa     -2.23294        0.650899E-01     1.00609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78264596     iterations=     6 aa      1.27149         1.37480        0.244642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58657474     iterations=    10 aa      2.90669        0.147752       -0.389816    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12744636     iterations=    13 aa     0.115622        -1.07882         1.59050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53869007     iterations=     8 aa     0.181662        0.145419         1.66904    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10452505     iterations=     8 aa     -1.80771        -1.37689        0.779986E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12744636     iterations=    17 aa      1.97081        0.991633       -0.384701    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12744636     iterations=    12 aa      1.61845         1.46217       -0.821753E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92316516     iterations=    12 aa     -1.23836        -1.03135        -2.68984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27251446     iterations=    10 aa     0.199475        0.777547       -0.260075E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35503169     iterations=     9 aa     0.469819        -2.34825        -1.71892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40207507     iterations=     7 aa    -0.909906        -2.62190        0.339122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42005633     iterations=    10 aa    -0.574497       -0.894709        -1.40349    
guidesymopt> BEST orientation guidesym value     -21.12744636     for aa     0.1156220242        -1.078822644         1.590502788     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2937509     RMS=    0.6091724669E-02
guidesymcheck> mean and sd:         0.4376639246        0.3219338476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4481633823        0.3322920959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4708508678        2.3901349777       -3.6884475485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23181 E=    -119.401858615868     steps=   81 RMS= 0.74182E-02 Markov E=    -120.293750905474     t=     1418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23182 E=    -119.628871951200     steps=   63 RMS= 0.78856E-02 Markov E=    -120.293750905474     t=     1418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23183 E=    -119.199222081892     steps=  115 RMS= 0.78782E-02 Markov E=    -120.293750905474     t=     1418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23184 E=    -120.293819604617     steps=   89 RMS= 0.51174E-02 Markov E=    -120.293750905474     t=     1418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23185 E=    -120.237030044304     steps=   93 RMS= 0.73909E-02 Markov E=    -120.293819604617     t=     1418.6
guidesymopt> initial guidesym value for identity orientation=    -20.41160683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95098906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67752186     iterations=    22 aa     -1.33946         1.08248         1.43260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71923974     iterations=    13 aa    -0.269188       -0.229674       -0.676826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67752186     iterations=     8 aa    -0.575211        -1.53214       -0.504289    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16505577     iterations=    14 aa    -0.621632       -0.728525        0.107787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95098906     iterations=    10 aa     0.638668        0.621249        0.340556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95098906     iterations=    10 aa     0.961908       -0.291884        -1.63736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72162422     iterations=    18 aa      2.49211        0.963637        0.995314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98798493     iterations=    14 aa      1.19470       -0.361262E-01     1.49830    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95098906     iterations=     7 aa     0.958489       -0.379773        -1.78731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95098906     iterations=    15 aa     -1.60265        -1.59868        0.208206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72162422     iterations=     9 aa      1.73453         2.52322         1.21116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37259693     iterations=    18 aa      1.36706        0.677093E-01   -0.679311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75153912     iterations=     7 aa     0.126751       -0.243566        -1.86065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98798493     iterations=     9 aa     0.623995       -0.871721       -0.145567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98798493     iterations=    13 aa      1.25791        0.827851         2.51990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71923974     iterations=     8 aa     -3.29242       -0.248105        0.478411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67752186     iterations=    17 aa     -1.89691        0.521346         1.99517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72162422     iterations=     7 aa      2.48457       -0.165825        0.677049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98798493     iterations=    12 aa     -1.28387         1.62487       -0.408016E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95098906     iterations=    32 aa    -0.930314        -2.13393        0.596749    
guidesymopt> BEST orientation guidesym value     -21.16505577     for aa    -0.6216319300       -0.7285248679        0.1077874608     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2370300     RMS=    0.7390854958E-02
guidesymcheck> mean and sd:         0.4361874251        0.3989875165 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.4947912609        2.4947912609       -3.4370350752
guidesymcheck> mean and sd:         0.4810721599        0.4598332859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.5917827930        3.0851102746       -3.5950940470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23186 E=    -119.858038136588     steps=  131 RMS= 0.78552E-02 Markov E=    -120.237030044304     t=     1418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23187 E=    -119.122748322991     steps=   62 RMS= 0.72126E-02 Markov E=    -120.237030044304     t=     1418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23188 E=    -119.780486374606     steps=  111 RMS= 0.61740E-02 Markov E=    -120.237030044304     t=     1418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23189 E=    -119.786045102607     steps=  119 RMS= 0.58865E-02 Markov E=    -120.237030044304     t=     1418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23190 E=    -120.283519707870     steps=   62 RMS= 0.73904E-02 Markov E=    -120.237030044304     t=     1418.9
guidesymopt> initial guidesym value for identity orientation=    -20.42353772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97284596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57726306     iterations=    14 aa    -0.318140         1.91208       -0.150467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38261609     iterations=     8 aa    -0.474604        -1.50732         1.48815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58909261     iterations=    13 aa     -2.45008       -0.451457        -1.81037    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98136218     iterations=    19 aa     -2.06511        0.611647        0.704508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76812381     iterations=     6 aa     0.405607         3.09183       -0.360780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58909261     iterations=    20 aa    -0.796754        -1.78415       -0.742644    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17850893     iterations=    14 aa      2.14966        0.639525       -0.577532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52506279     iterations=     6 aa      2.95723       -0.480765       -0.910694E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77974431     iterations=     7 aa     -1.95914        -2.10131        -1.16341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76812381     iterations=    10 aa     -1.76560         2.38826       -0.244835    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17850893     iterations=    16 aa    -0.111446E-01    -1.05004         1.38039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57272162     iterations=     8 aa    -0.882558         2.53155       -0.311939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58909261     iterations=     8 aa    -0.357430E-01     1.25953       -0.174899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97284596     iterations=    11 aa     0.379717        0.842416         1.06667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98136218     iterations=    11 aa     -1.17850        -1.04392        -2.66200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50603354     iterations=     8 aa     0.679357       -0.830739         1.04218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76812381     iterations=     8 aa     0.183368       -0.160462        -1.15004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28273499     iterations=     7 aa     -1.00769         1.48654         2.14422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98136218     iterations=    15 aa     0.614791       -0.874491       -0.151296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42845512     iterations=    12 aa    -0.309921E-01    -2.12601         1.50054    
guidesymopt> BEST orientation guidesym value     -21.17850893     for aa      2.149658342        0.6395251656       -0.5775318102     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2835197     RMS=    0.7390387757E-02
guidesymcheck> mean and sd:         0.4733854729        0.4546475479 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.5886067482        2.5886067482       -3.6051546179
guidesymcheck> mean and sd:         0.4376130946        0.4074571713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.5719614064        3.5310503070       -3.4920717976
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23191 E=    -119.450846113954     steps=   85 RMS= 0.74059E-02 Markov E=    -120.283519707870     t=     1419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23192 E=    -119.853096020795     steps=   49 RMS= 0.49449E-02 Markov E=    -120.283519707870     t=     1419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23193 E=    -120.284090522479     steps=   64 RMS= 0.78487E-02 Markov E=    -120.283519707870     t=     1419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23194 E=    -120.284445561240     steps=   81 RMS= 0.79692E-02 Markov E=    -120.284090522479     t=     1419.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23195 E=    -119.984433757026     steps=   62 RMS= 0.76638E-02 Markov E=    -120.284445561240     t=     1419.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23196 E=    -119.608602104270     steps=   63 RMS= 0.77148E-02 Markov E=    -120.284445561240     t=     1419.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23197 E=    -119.321434530779     steps=  123 RMS= 0.73729E-02 Markov E=    -120.284445561240     t=     1419.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23198 E=    -119.035806743787     steps=   69 RMS= 0.54574E-02 Markov E=    -120.284445561240     t=     1419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23199 E=    -118.642341444872     steps=   80 RMS= 0.78273E-02 Markov E=    -120.284445561240     t=     1419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23200 E=    -118.758880879470     steps=  171 RMS= 0.79703E-02 Markov E=    -120.284445561240     t=     1419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23201 E=    -119.029161622709     steps=   99 RMS= 0.75856E-02 Markov E=    -120.284445561240     t=     1419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23202 E=    -119.532313760942     steps=   88 RMS= 0.79923E-02 Markov E=    -120.284445561240     t=     1419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23203 E=    -120.253665966867     steps=  136 RMS= 0.63128E-02 Markov E=    -120.284445561240     t=     1419.6
guidesymopt> initial guidesym value for identity orientation=    -20.27329577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08827756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39288626     iterations=    10 aa      1.65043       -0.627288        0.257171E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30152070     iterations=     8 aa     -2.34941       -0.700923        -1.26623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72083172     iterations=     8 aa      1.37013         2.76723        0.851235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05997405     iterations=    19 aa    -0.875970         1.87766       -0.284937    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80047927     iterations=     8 aa     0.921745E-01    0.373151         3.02355    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08827756     iterations=    10 aa     -1.61823         2.29430        -1.25661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28468985     iterations=    16 aa     -1.78842       -0.756122        0.579605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22605785     iterations=     9 aa     0.826501         1.85338         2.03035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77334180     iterations=    10 aa     0.620462        0.725230        0.141898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78059354     iterations=    19 aa     0.378219        0.900286        -1.90906    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20794624     iterations=    12 aa    -0.309559       -0.946184        0.840555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08827756     iterations=    12 aa    -0.167171         1.05518         2.21219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79793921     iterations=    13 aa    -0.447790        0.783147       -0.874097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08827756     iterations=    19 aa     0.482070        0.726492        0.846071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79793921     iterations=    11 aa     0.812993        -2.21577       -0.652221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80047927     iterations=    14 aa     -1.17683         2.74082       -0.312497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72083172     iterations=    11 aa     0.174855         3.30993        0.797285    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20794624     iterations=     7 aa     -1.09240        0.122819        -1.65934    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20794624     iterations=    18 aa    -0.480610       -0.846499        0.473231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78162626     iterations=    21 aa     -1.77714         1.79917        0.292163    
guidesymopt> BEST orientation guidesym value     -21.20794624     for aa    -0.4806104867       -0.8464987314        0.4732308619     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2536660     RMS=    0.6312784538E-02
guidesymcheck> mean and sd:         0.4341039540        0.4334913246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.0150869046        3.0150869046       -3.5244868788
guidesymcheck> mean and sd:         0.4792441177        0.4697316474 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.6620632162        3.2067513752       -3.4824251609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23204 E=    -119.909653461801     steps=  146 RMS= 0.65402E-02 Markov E=    -120.253665966867     t=     1419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23205 E=    -119.331844208309     steps=   86 RMS= 0.67023E-02 Markov E=    -120.253665966867     t=     1419.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23206 E=    -119.929013165372     steps=   81 RMS= 0.48142E-02 Markov E=    -120.253665966867     t=     1419.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23207 E=    -119.771467131748     steps=   73 RMS= 0.78253E-02 Markov E=    -120.253665966867     t=     1419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23208 E=    -119.555088575881     steps=  120 RMS= 0.76414E-02 Markov E=    -120.253665966867     t=     1419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23209 E=    -120.236412186728     steps=   67 RMS= 0.73208E-02 Markov E=    -120.253665966867     t=     1420.0
guidesymopt> initial guidesym value for identity orientation=    -20.33358730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09335051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71169413     iterations=     7 aa     -2.54814         1.21128         1.22248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78903739     iterations=     9 aa    -0.781911        0.214129         1.52610    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07571126     iterations=    14 aa      1.11830       -0.273984         1.19628    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27845166     iterations=    14 aa     0.106707        -1.08308         1.59384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37520783     iterations=    10 aa     -1.46617        0.113797       -0.130379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39970186     iterations=     9 aa     -2.06854        0.603606        -1.43351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83809504     iterations=    14 aa    -0.441488       -0.606020        -2.02224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19870031     iterations=     9 aa     -1.69724       -0.846207       -0.826546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67528747     iterations=     7 aa     0.527168E-01    -1.55275       -0.811690E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27845166     iterations=    18 aa     0.217225E-01     2.31254        0.838106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83809504     iterations=     9 aa     0.553893       -0.355049         1.11918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33163612     iterations=    11 aa     0.358942        0.197762        -1.77829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07571126     iterations=    20 aa     0.491812E-01     2.17668       -0.821308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81271264     iterations=    17 aa     -1.35090         2.65469       -0.280433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84110314     iterations=    10 aa    -0.461331        0.770881       -0.821209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39970186     iterations=    14 aa    -0.282829         1.44316         1.60148    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37693016     iterations=    12 aa     0.875527        0.868648        -1.08680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46753499     iterations=    11 aa      1.24979       -0.323649         2.06878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84318590     iterations=    11 aa    -0.985335         2.71257        0.430937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49570012     iterations=     7 aa      1.48282       -0.614509       -0.972854    
guidesymopt> BEST orientation guidesym value     -21.27845166     for aa     0.1067072977        -1.083083332         1.593839066     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2364122     RMS=    0.7320824095E-02
guidesymcheck> mean and sd:         0.4359350682        0.4351203590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.9741605368        2.9741605368       -3.5218159102
guidesymcheck> mean and sd:         0.4832707571        0.4796965879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.7213652432        3.2972292562       -3.5004882022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23210 E=    -119.048156297786     steps=   87 RMS= 0.74020E-02 Markov E=    -120.236412186728     t=     1420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23211 E=    -118.281155709626     steps=  103 RMS= 0.68766E-02 Markov E=    -120.236412186728     t=     1420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23212 E=    -120.237401015991     steps=   67 RMS= 0.59263E-02 Markov E=    -120.236412186728     t=     1420.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23213 E=    -120.253442634100     steps=   94 RMS= 0.71199E-02 Markov E=    -120.237401015991     t=     1420.2
guidesymopt> initial guidesym value for identity orientation=    -20.25803897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05483685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59205916     iterations=    10 aa     -1.95870       -0.519802        -1.98910    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21058872     iterations=    12 aa    -0.828600       -0.510951       -0.446379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96556896     iterations=    14 aa    -0.567555E-01     2.16321       -0.749874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74176427     iterations=    16 aa     0.243803       -0.135258E-01    0.341278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70198602     iterations=    12 aa     0.552297        -2.65428       -0.532433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74176427     iterations=    24 aa    -0.672285E-01   -0.364269        -3.03089    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21058872     iterations=    14 aa      1.19527         1.83003        0.224224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56469942     iterations=     7 aa      1.15071        -2.26000        -1.30892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30390196     iterations=    11 aa     0.355292        0.486809       -0.508601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77048105     iterations=     7 aa     0.279469        0.894471        -1.75286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43819671     iterations=    12 aa     -1.61119        -1.29226        -1.42073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05483685     iterations=    14 aa     0.826131       -0.717979        -2.32189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96556896     iterations=    13 aa     -1.09153        -1.04311        -2.53498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96556896     iterations=    13 aa     -2.14208        0.457863        0.843747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79920782     iterations=    15 aa    -0.623179       -0.538902        -2.40993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96556896     iterations=    22 aa     0.602858       -0.883237       -0.952141E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77520488     iterations=    10 aa     0.909639        -2.24112       -0.116702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43819671     iterations=    10 aa      2.32007       -0.744088E-02     1.82278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23710918     iterations=     9 aa    -0.769310         1.95702         2.13976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05483685     iterations=    11 aa     -1.27670        -1.96629        0.461988    
guidesymopt> BEST orientation guidesym value     -21.21058872     for aa    -0.8285997154       -0.5109508029       -0.4463793639     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2534426     RMS=    0.7119870290E-02
guidesymcheck> mean and sd:         0.4346090938        0.4298833674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.9600521684        2.9600521684       -3.5232537738
guidesymcheck> mean and sd:         0.4813314506        0.4740207484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.7346484349        3.2986150006       -3.4788582573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23214 E=    -120.497369847412     steps=  109 RMS= 0.79586E-02 Markov E=    -120.253442634100     t=     1420.3
guidesymopt> initial guidesym value for identity orientation=    -20.24916302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44632399    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77375740     iterations=    12 aa     0.407959E-01    -1.51813       -0.339327E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37499808     iterations=    11 aa     -1.76536         2.05298         1.39790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97718086     iterations=    12 aa     0.752131         2.17238        -1.08611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97718086     iterations=    14 aa      1.17936       -0.117728         1.54042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44632399     iterations=    24 aa     -1.70679       -0.444825       -0.805090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40587932     iterations=     9 aa    -0.308931        -1.16164       -0.315127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46715428     iterations=     9 aa      2.61656        -2.24474       -0.705919E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44632399     iterations=    10 aa     -1.06869         1.57052         2.11108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06279087     iterations=    15 aa    -0.111496         1.12945         1.79698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06279087     iterations=    16 aa     0.896264        -1.20277        -2.84150    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37499808     iterations=    11 aa     0.537998E-02    -1.05010         1.39842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40459905     iterations=    16 aa     0.874088        -2.39853        -1.48816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97718086     iterations=     8 aa     -1.31821       -0.897112        -2.73488    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37499808     iterations=    14 aa     -2.35846         1.69449         1.49355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40436665     iterations=    16 aa      1.23156        -1.28125        -1.12239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06279087     iterations=    14 aa     0.861518E-01     1.07370         1.47898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77375740     iterations=    13 aa     -2.13324       -0.154526        -2.25286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48111437     iterations=    12 aa     -1.14231       -0.815365         1.23460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95001218     iterations=    12 aa      2.63216         1.10310         1.07410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06279087     iterations=     9 aa     0.340457        0.959145         1.00674    
guidesymopt> BEST orientation guidesym value     -21.37499808     for aa     -2.358464423         1.694491877         1.493546398     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4973698     RMS=    0.7958599085E-02
guidesymcheck> mean and sd:         0.4435016510        0.4059151980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.6759611736        1.6759611736       -3.2443384516
      26        1.9980143322        1.9980143322       -3.4162910576
guidesymcheck> suggest replacing atom       26 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23215 E=     -119.7232961882 steps=   80 RMS= 0.59223E-02                               t=     1420.4
guidesymcheck> suggest replacing atom        5 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23216 E=     -119.7951451927 steps=   86 RMS= 0.79054E-02                               t=     1420.5
guidesymcheck> mean and sd:         0.4464591763        0.3907398827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0131884397        2.6806506497       -3.8030269861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23217 E=    -120.070789946301     steps=  109 RMS= 0.49298E-02 Markov E=    -120.497369847412     t=     1420.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23218 E=    -119.621617650869     steps=   95 RMS= 0.61123E-02 Markov E=    -120.497369847412     t=     1420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23219 E=    -120.254674074517     steps=  104 RMS= 0.54745E-02 Markov E=    -120.497369847412     t=     1420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23220 E=    -119.807147926324     steps=   77 RMS= 0.74396E-02 Markov E=    -120.497369847412     t=     1420.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23221 E=    -120.054529147790     steps=  103 RMS= 0.64130E-02 Markov E=    -120.497369847412     t=     1420.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23222 E=    -120.165087110456     steps=  168 RMS= 0.68875E-02 Markov E=    -120.497369847412     t=     1420.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23223 E=    -119.564413531669     steps=   86 RMS= 0.79720E-02 Markov E=    -120.497369847412     t=     1420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23224 E=    -120.497280642966     steps=   61 RMS= 0.69994E-02 Markov E=    -120.497369847412     t=     1420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23225 E=    -120.497365641624     steps=   61 RMS= 0.67297E-02 Markov E=    -120.497280642966     t=     1420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23226 E=    -120.440496312770     steps=   85 RMS= 0.64229E-02 Markov E=    -120.497365641624     t=     1421.0
guidesymopt> initial guidesym value for identity orientation=    -20.32039215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94860921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26324243     iterations=     8 aa     0.358769        0.297176        -1.48375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38247094     iterations=     9 aa     0.129095        0.174534E-01    -1.16024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.50706928     iterations=    12 aa      2.23973        -1.41025        -1.34949    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.50706928     iterations=     9 aa      1.46060         1.62433        0.178122E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45691136     iterations=    15 aa     -1.25246        0.590859        -1.32705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48657064     iterations=    10 aa     0.755460E-01   -0.744994        -1.33511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48753469     iterations=     8 aa     -2.81009        -1.08354        0.495321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48161848     iterations=    10 aa    -0.969746E-01     1.42223        0.738667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94860921     iterations=     8 aa     -2.07658        0.102957         1.16158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94860921     iterations=    12 aa     0.627919        -1.08448       -0.193579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94860921     iterations=    25 aa      2.56316         1.10150        -1.96117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03416247     iterations=     9 aa    -0.220906        -2.77832       -0.739138    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50706928     iterations=    10 aa     0.736936        -1.06335         2.43527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39523133     iterations=    24 aa      1.18736        -2.67752       -0.210812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03416247     iterations=    12 aa    -0.617479       -0.729701E-01     1.29183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60275814     iterations=    18 aa      1.86034       -0.602442E-01    0.187565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38787348     iterations=     8 aa     0.393158E-01   -0.688901       -0.302486E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16299162     iterations=     9 aa    -0.164310        0.685135       -0.502117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65606528     iterations=     8 aa      1.27299        -1.96957       -0.482897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11814523     iterations=    18 aa      1.07395       -0.448795        -1.89366    
guidesymopt> BEST orientation guidesym value     -21.50706928     for aa      2.239727926        -1.410249934        -1.349491131     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4404963     RMS=    0.6422935555E-02
guidesymcheck> mean and sd:         0.4352949930        0.4040578710 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.6659376156        1.6659376156       -3.2625253256
      26        1.9816432355        1.9816432355       -3.4394270475
guidesymcheck> suggest replacing atom       26 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23227 E=     -119.8761781682 steps=   77 RMS= 0.71819E-02                               t=     1421.1
guidesymcheck> suggest replacing atom        5 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23228 E=     -119.7955051084 steps=   89 RMS= 0.78566E-02                               t=     1421.1
guidesymcheck> mean and sd:         0.4250080471        0.3780745989 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6257470147        1.6819708717       -3.7995546876
      32        1.7975504870        2.1910784671       -3.2479949150
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23229 E=     -119.5559933137 steps=   50 RMS= 0.71633E-02                               t=     1421.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23230 E=     -119.0708594082 steps=   85 RMS= 0.76259E-02                               t=     1421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23231 E=    -119.223444234440     steps=   88 RMS= 0.67864E-02 Markov E=    -120.440496312770     t=     1421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23232 E=    -120.497760607440     steps=   74 RMS= 0.76154E-02 Markov E=    -120.440496312770     t=     1421.3
guidesymopt> initial guidesym value for identity orientation=    -20.29975286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92093417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55776246     iterations=     9 aa     0.457139        -2.38547       -0.802858    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15112265     iterations=     9 aa      1.04344        0.153614E-01    -1.15016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92093417     iterations=    29 aa    -0.315037        -1.32193        -1.67172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21383684     iterations=    11 aa     0.245598        -1.51297        -1.96177    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15112265     iterations=    14 aa     -1.36050        -1.69733        0.288857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07716877     iterations=    17 aa      1.94434        -1.53031        0.340535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07716877     iterations=    20 aa      2.21254         2.22642         1.09965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98066151     iterations=     7 aa     -1.47718        -2.60021       -0.896551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07716877     iterations=     9 aa     0.650433        0.660848        -2.45162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41714302     iterations=    18 aa     -1.16701        0.899593        -1.65221    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15112265     iterations=     8 aa     0.980805        0.229295       -0.759158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66466708     iterations=    11 aa     -2.17545       -0.636881        -1.39062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66466708     iterations=    14 aa      1.74318       -0.275820        -2.60329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92093417     iterations=    12 aa     -2.18100       -0.723397         1.40762    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15112265     iterations=    13 aa     -1.74839        -1.27010       -0.178155E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15112265     iterations=    15 aa    -0.479488        -2.22804        0.797692    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15112265     iterations=    11 aa      1.07621       -0.442774        -1.87352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38259408     iterations=    10 aa     0.619159        -1.87578        -2.12930    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.40731578     iterations=    13 aa    -0.804233         2.31975         1.13454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92093417     iterations=    12 aa    -0.742893        -1.30516        -2.13198    
guidesymopt> BEST orientation guidesym value     -21.40731578     for aa    -0.8042333391         2.319754224         1.134544172     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4977606     RMS=    0.7615401883E-02
guidesymcheck> mean and sd:         0.4370017864        0.3958628656 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.6317956710        1.6317956710       -3.2452129073
      26        2.0109796203        2.0109796203       -3.4116628075
guidesymcheck> suggest replacing atom       26 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23233 E=     -119.8756834005 steps=   70 RMS= 0.74539E-02                               t=     1421.4
guidesymcheck> suggest replacing atom        5 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23234 E=     -119.7957834165 steps=   77 RMS= 0.53159E-02                               t=     1421.4
guidesymcheck> mean and sd:         0.4290616180        0.3713966048 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6859038464        1.7828008010       -3.7992143029
      32        1.7565163308        2.1025736185       -3.2479269853
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23235 E=     -119.5932436811 steps=   65 RMS= 0.78016E-02                               t=     1421.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23236 E=     -119.0681345680 steps=   55 RMS= 0.75784E-02                               t=     1421.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23237 E=    -119.187113849060     steps=  121 RMS= 0.71004E-02 Markov E=    -120.497760607440     t=     1421.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23238 E=    -120.184423179894     steps=  111 RMS= 0.68482E-02 Markov E=    -120.497760607440     t=     1421.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23239 E=    -120.008130633314     steps=  105 RMS= 0.78199E-02 Markov E=    -120.497760607440     t=     1421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23240 E=    -120.115109992761     steps=  173 RMS= 0.66220E-02 Markov E=    -120.497760607440     t=     1421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23241 E=    -120.498519668581     steps=   71 RMS= 0.57223E-02 Markov E=    -120.497760607440     t=     1421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23242 E=    -120.498289645107     steps=   75 RMS= 0.63304E-02 Markov E=    -120.498519668581     t=     1421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23243 E=    -118.145977807978     steps=   97 RMS= 0.64772E-02 Markov E=    -120.498289645107     t=     1421.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23244 E=    -120.191154504405     steps=   87 RMS= 0.75356E-02 Markov E=    -120.498289645107     t=     1421.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23245 E=    -119.557141411215     steps=   82 RMS= 0.51826E-02 Markov E=    -120.498289645107     t=     1422.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23246 E=    -119.225312274484     steps=  105 RMS= 0.70874E-02 Markov E=    -120.498289645107     t=     1422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23247 E=    -120.497792142895     steps=   64 RMS= 0.73461E-02 Markov E=    -120.498289645107     t=     1422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23248 E=    -120.373602737478     steps=   98 RMS= 0.63086E-02 Markov E=    -120.497792142895     t=     1422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23249 E=    -119.532636077928     steps=   93 RMS= 0.61397E-02 Markov E=    -120.497792142895     t=     1422.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23250 E=    -118.657239145338     steps=  124 RMS= 0.79532E-02 Markov E=    -120.497792142895     t=     1422.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23251 E=    -120.497435729068     steps=   78 RMS= 0.71834E-02 Markov E=    -120.497792142895     t=     1422.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23252 E=    -120.451158698060     steps=   72 RMS= 0.64245E-02 Markov E=    -120.497435729068     t=     1422.4
guidesymopt> initial guidesym value for identity orientation=    -20.31532793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88313584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69553014     iterations=    12 aa     0.207359         2.76961        0.270931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83054108     iterations=     9 aa     0.301861        -2.32298         1.04055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49096804     iterations=    17 aa     0.830902        0.942197       -0.967731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68138971     iterations=     9 aa    -0.644424       -0.298257         1.86385    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21510077     iterations=     8 aa     0.619334         2.15904        0.502441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68138971     iterations=    18 aa    -0.622502        0.650745E-01    0.829524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49096804     iterations=     8 aa     0.190541         1.18406        0.149984E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69553014     iterations=    16 aa    -0.216526E-01   -0.419011         1.03335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45615090     iterations=    12 aa      1.32872         1.64419         1.32805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83054108     iterations=     8 aa     -1.53344        -1.48524        0.910140E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01584944     iterations=    19 aa    -0.428573        -2.47828       -0.585288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49096804     iterations=    10 aa     0.616822         1.05598       -0.631133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42728098     iterations=    16 aa    -0.111247        0.118386         2.60933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88313584     iterations=    18 aa      1.28406       -0.380772E-01     1.37554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40176817     iterations=    17 aa      1.53814       -0.365979       -0.134887E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88313584     iterations=    13 aa     -1.60093         1.16681        0.243165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01584944     iterations=    32 aa    -0.940448        -2.40239       -0.740720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88313584     iterations=    16 aa     -1.57719         1.19612        0.218454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88313584     iterations=    15 aa      1.32264        0.915129         2.40503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51569863     iterations=    12 aa     0.216115       -0.244828        0.275671    
guidesymopt> BEST orientation guidesym value     -21.21510077     for aa     0.6193342776         2.159040367        0.5024410765     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4511587     RMS=    0.6424469214E-02
guidesymcheck> mean and sd:         0.4437612489        0.3658647189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6432776294        1.6432776294       -3.4756464637
guidesymcheck> mean and sd:         0.4404824330        0.3541798519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6633920240        1.7194498946       -3.3951902782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23253 E=    -120.451864951471     steps=   90 RMS= 0.55334E-02 Markov E=    -120.451158698060     t=     1422.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23254 E=    -119.250161088818     steps=   70 RMS= 0.71045E-02 Markov E=    -120.451864951471     t=     1422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23255 E=    -120.451892621109     steps=   69 RMS= 0.48410E-02 Markov E=    -120.451864951471     t=     1422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23256 E=    -120.451777374327     steps=   68 RMS= 0.62433E-02 Markov E=    -120.451892621109     t=     1422.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23257 E=    -119.351052723672     steps=  115 RMS= 0.58912E-02 Markov E=    -120.451777374327     t=     1422.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23258 E=    -120.450214302588     steps=   77 RMS= 0.75584E-02 Markov E=    -120.451777374327     t=     1422.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23259 E=    -119.845157747555     steps=   76 RMS= 0.72925E-02 Markov E=    -120.450214302588     t=     1422.7
guidesymopt> initial guidesym value for identity orientation=    -20.45417104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41577108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35119362     iterations=     7 aa    -0.246863         2.30688         1.71854    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41577108     iterations=    10 aa    -0.857144E-02     2.32328        0.817001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72342305     iterations=    19 aa     0.821834       -0.807082        0.853889E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65139618     iterations=    10 aa    -0.106309       -0.410582        -1.53699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80177626     iterations=    17 aa     0.874137        0.552345       -0.235055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49663416     iterations=    26 aa    -0.476585         1.10412        0.970908    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41577108     iterations=    14 aa     0.991777       -0.996312         2.73547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27819023     iterations=    11 aa      1.91156       -0.866348E-01    0.929339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63948725     iterations=    10 aa    -0.925248       -0.533893         1.70400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39701611     iterations=    10 aa     -1.51695        -1.36005       -0.596976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63844135     iterations=    11 aa     0.295052       -0.112110         3.21953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49663416     iterations=     9 aa      1.00725        0.759740        -1.37483    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41577108     iterations=    13 aa     0.130853        -1.06357         1.59884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63844135     iterations=     9 aa     -3.13087       -0.894738        0.246260    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41577108     iterations=    11 aa     0.605513         2.16111        0.529565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37217117     iterations=     6 aa     -1.41026        0.279870        0.195586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80177626     iterations=    11 aa     -2.15011         1.19575        -1.29993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52253903     iterations=     8 aa     0.319183        0.722503         1.80099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71226489     iterations=    10 aa     0.263016         1.47402         1.64143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67056049     iterations=    12 aa      1.74680       -0.224447       -0.151142    
guidesymopt> BEST orientation guidesym value     -21.41577108     for aa      1.633804751         1.465108815       -0.1004186688     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8451577     RMS=    0.7292533603E-02
guidesymcheck> mean and sd:         0.4202883953        0.3587590922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7519957462        1.7519957462       -3.3637533130
guidesymcheck> mean and sd:         0.4295522142        0.3897786312 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.7969764158        2.6155148151       -3.1063988605
       9        1.9859455995        2.0267782438       -3.5145700938
guidesymcheck> suggest replacing atom        9 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23260 E=     -118.9395249984 steps=  107 RMS= 0.50333E-02                               t=     1422.8
guidesymcheck> suggest replacing atom       32 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23261 E=     -119.2984871494 steps=   52 RMS= 0.68859E-02                               t=     1422.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23262 E=    -120.435617364869     steps=  142 RMS= 0.58499E-02 Markov E=    -119.845157747555     t=     1422.9
guidesymopt> initial guidesym value for identity orientation=    -20.00308575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83771435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62792173     iterations=    23 aa      2.35035        0.303767        0.712574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19359555     iterations=    10 aa      1.03755       -0.614013         1.81544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19359555     iterations=    10 aa      2.20309         1.04393        -1.25427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29505360     iterations=     8 aa    -0.857394        -1.24568         1.19899    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83771435     iterations=    10 aa     0.946051       -0.680164        -2.27419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97212155     iterations=     8 aa    -0.585182        0.309115         2.96812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54010345     iterations=    20 aa      1.04763       -0.835809E-01     1.62295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71225322     iterations=    11 aa    -0.592146       -0.674943         2.59750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66468687     iterations=    17 aa     0.323504         2.25181        -1.13783    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83771435     iterations=    13 aa     -1.38749         2.58150        -1.41050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33785847     iterations=     9 aa     0.421945E-01    -1.91636        0.252265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41224224     iterations=     8 aa    -0.674537       -0.761850        0.604702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36003180     iterations=     8 aa     -1.29152       -0.443946        0.558705    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98577993     iterations=    16 aa      1.80080         1.26731       -0.322885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83771435     iterations=     9 aa     0.915100        0.171253       -0.809427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83771435     iterations=     9 aa     -1.51509         2.44910        -1.39423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83771435     iterations=    20 aa     0.207954        0.963328         1.36613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83771435     iterations=    12 aa    -0.584363         1.12762         2.59107    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98577993     iterations=    18 aa      2.35530        0.822248E-01   -0.931239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09227327     iterations=     4 aa      1.81850        0.263222E-01    0.521288    
guidesymopt> BEST orientation guidesym value     -20.98577993     for aa      2.355300599        0.8222475479E-01   -0.9312390302     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4356174     RMS=    0.5849946182E-02
guidesymcheck> mean and sd:         0.4497480248        0.3533859713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.9957099758        1.9957099758       -3.5735303247
guidesymcheck> mean and sd:         0.4851282963        0.4860141535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.2768226502        3.9962813117       -3.6054757375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23263 E=    -119.310585356718     steps=  108 RMS= 0.77220E-02 Markov E=    -120.435617364869     t=     1423.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23264 E=    -120.324762455735     steps=  151 RMS= 0.61294E-02 Markov E=    -120.435617364869     t=     1423.1
guidesymopt> initial guidesym value for identity orientation=    -19.79671304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80512158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93228902     iterations=     7 aa     0.945856        -2.62583        0.395817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29840677     iterations=     8 aa    -0.260900       -0.922015        -1.69191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01583738     iterations=    12 aa    -0.643425        -1.37621         1.36100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29792190     iterations=    12 aa     -2.52651       -0.327011        0.669510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06144868     iterations=    13 aa    -0.157990       -0.376674        0.939198    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95974137     iterations=    11 aa    -0.102189E-01     2.26913        0.711470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06144868     iterations=     9 aa      2.74766       -0.910530       -0.490794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13972809     iterations=    10 aa     -2.16556        0.482355E-01    -2.29933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61955685     iterations=    15 aa     0.228802         2.26358        -1.07803    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95974137     iterations=     7 aa     -1.18153        0.801630        -2.71899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61955685     iterations=    21 aa    -0.229265        -1.23538        -1.79138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43843617     iterations=     9 aa     0.865578       -0.176708        -1.87127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80512158     iterations=    14 aa     -1.54746        -2.52289        -1.18814    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95974137     iterations=    18 aa     0.937445         1.97201        0.218838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57071043     iterations=    18 aa     -2.13174       -0.160300         1.17596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80512158     iterations=    12 aa    -0.708715       -0.713208         2.39083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43843617     iterations=    12 aa      1.42504        -2.37111         1.05838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01583738     iterations=     7 aa     -1.40097        0.126706       -0.662462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80512158     iterations=    22 aa    -0.694792       -0.748559         2.45234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20514773     iterations=     5 aa     0.219952       -0.124460        0.284249    
guidesymopt> BEST orientation guidesym value     -20.95974137     for aa     -1.181530897        0.8016300380        -2.718992843     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3247625     RMS=    0.6129409486E-02
guidesymcheck> mean and sd:         0.4801343704        0.4903218824 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.8118304878        2.8118304878       -3.5780461563
guidesymcheck> mean and sd:         0.4304316011        0.3728686065 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6812831809        2.9114673397       -3.4687855552
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23265 E=    -119.501342432628     steps=  103 RMS= 0.72108E-02 Markov E=    -120.324762455735     t=     1423.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23266 E=    -120.045043915321     steps=   69 RMS= 0.65912E-02 Markov E=    -120.324762455735     t=     1423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23267 E=    -119.264299480491     steps=  134 RMS= 0.72776E-02 Markov E=    -120.324762455735     t=     1423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23268 E=    -119.704090537470     steps=   81 RMS= 0.79164E-02 Markov E=    -120.324762455735     t=     1423.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23269 E=    -120.344541787730     steps=  110 RMS= 0.73685E-02 Markov E=    -120.324762455735     t=     1423.5
guidesymopt> initial guidesym value for identity orientation=    -19.83079588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48100549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93645568     iterations=    17 aa      2.41284       -0.877292        -1.31595    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08114785     iterations=    14 aa    -0.105747        0.447224         1.76726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54621356     iterations=    18 aa      1.28261        -1.90011       -0.356448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24135857     iterations=    11 aa    -0.152625         1.48934        0.389733E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23527958     iterations=    11 aa     0.595826E-01     1.77670         1.77875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01075298     iterations=    15 aa    -0.392042        -1.65662        0.281446    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93645568     iterations=    10 aa    -0.274625         2.27436        0.826895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52486088     iterations=     7 aa    -0.668986         1.07458         2.52267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61969705     iterations=    27 aa    -0.426173         2.10107       -0.714357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48100549     iterations=    12 aa     0.760385         1.15302        -2.15107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61969705     iterations=    16 aa     -1.56000         1.35096        0.824053E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05102113     iterations=     7 aa    -0.846248E-01    0.730639       -0.153543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22455298     iterations=    12 aa     0.891894        -1.37884        0.419474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97097853     iterations=    13 aa     -1.03596         2.36328        0.437072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61969705     iterations=    14 aa     0.342728        -1.06387       -0.859898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61969705     iterations=    14 aa     0.839672E-01    -1.16588        -1.28507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01075298     iterations=    16 aa      2.12217       -0.986442         2.06709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03306879     iterations=    12 aa      2.12219       -0.971611         1.18260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03306879     iterations=     8 aa     -1.32353        -1.76796       -0.887085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25721848     iterations=    21 aa    -0.229068E-01   -0.662001         2.12887    
guidesymopt> BEST orientation guidesym value     -20.93645568     for aa    -0.2746246577         2.274355014        0.8268953309     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3445418     RMS=    0.7368463731E-02
guidesymcheck> mean and sd:         0.4299531778        0.3237630612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4398058832        1.4398058832       -3.5532983926
guidesymcheck> mean and sd:         0.4530381799        0.3844578077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0626487302        2.8510684786       -3.6395245477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23270 E=    -119.761388173902     steps=   81 RMS= 0.77605E-02 Markov E=    -120.344541787730     t=     1423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23271 E=    -120.524630697451     steps=   78 RMS= 0.72525E-02 Markov E=    -120.344541787730     t=     1423.6
guidesymopt> initial guidesym value for identity orientation=    -19.98853043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51326767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37307496     iterations=    10 aa     -2.10906        -1.32115         1.05505    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67263734     iterations=    34 aa     0.454123         1.20830        -1.72454    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67263734     iterations=    13 aa      2.29178        0.980382         1.51269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37307496     iterations=    11 aa     0.701435E-02    -1.09456        -1.96902    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98362671     iterations=    26 aa     -1.08582        0.220496        -1.90436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51326767     iterations=    22 aa      2.30374        -1.38568         1.36198    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98362671     iterations=     8 aa    -0.603458       -0.708118        0.463472E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54930161     iterations=     8 aa    -0.697145         1.17049        -2.69475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54930161     iterations=    11 aa    -0.873262        0.806380        -2.20852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51326767     iterations=     9 aa    -0.269357        0.979011         1.23111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24776136     iterations=    13 aa     -1.73557        0.475684       -0.858271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37307496     iterations=    10 aa     0.207921        -1.00569        -1.61402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67263734     iterations=    13 aa      1.44624        -1.43386        0.214364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26654898     iterations=    13 aa    -0.922429       -0.753732         2.08772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25980493     iterations=    17 aa     -1.79239       -0.162820E-01    -2.07882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67263734     iterations=    11 aa      1.75210        -1.09414        0.491579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54930161     iterations=    10 aa    -0.760264       -0.549247        0.290380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23759722     iterations=    10 aa      1.85781        0.698709E-01     2.71998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18211372     iterations=    12 aa     0.485832E-01    0.529508        -1.91534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35894527     iterations=     8 aa     -1.23613         1.45519        -1.09342    
guidesymopt> BEST orientation guidesym value     -20.98362671     for aa    -0.6034580467       -0.7081175870        0.4634721773E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5246307     RMS=    0.7252507317E-02
guidesymcheck> mean and sd:         0.4574885460        0.4170792974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.3651351786        2.3651351786       -3.5776185892
guidesymcheck> mean and sd:         0.4382594650        0.3696672778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8211169480        1.8971984663       -3.4967674338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23272 E=    -119.130762962331     steps=  108 RMS= 0.68025E-02 Markov E=    -120.524630697451     t=     1423.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23273 E=    -120.229842705455     steps=  108 RMS= 0.77743E-02 Markov E=    -120.524630697451     t=     1423.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23274 E=    -119.832968904875     steps=  108 RMS= 0.67177E-02 Markov E=    -120.524630697451     t=     1423.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23275 E=    -119.988106183972     steps=   97 RMS= 0.76357E-02 Markov E=    -120.524630697451     t=     1423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23276 E=    -119.329817924041     steps=  112 RMS= 0.64363E-02 Markov E=    -120.524630697451     t=     1423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23277 E=    -120.637499078703     steps=  122 RMS= 0.72348E-02 Markov E=    -120.524630697451     t=     1424.0
guidesymopt> initial guidesym value for identity orientation=    -20.12797874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25059318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22813930     iterations=     8 aa     -1.50034       -0.341853        -2.21476    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26485794     iterations=    10 aa     0.186216         2.90464        0.214997    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34161208     iterations=     9 aa     -1.99952        -1.58383         1.10113    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34161208     iterations=    18 aa     -2.01555        -1.55103         1.09063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53049952     iterations=    13 aa     0.962261         2.30382       -0.996373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50595772     iterations=    10 aa    -0.387432        0.875103       -0.173860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44401555     iterations=    12 aa     0.636749        0.653992       -0.699858E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11065505     iterations=    10 aa     0.419846        -2.29479       -0.226437E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44401555     iterations=    11 aa     0.527367        0.747286        0.222798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45783643     iterations=    17 aa      2.37504       -0.485588        0.726044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44617126     iterations=     9 aa     -1.85586        -1.31302       -0.614522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50595772     iterations=    12 aa    -0.748366        0.626000        0.669284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14499682     iterations=     7 aa      1.82272        0.416564        0.971190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30705238     iterations=     9 aa     0.270770         1.50794       -0.354327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44962836     iterations=    12 aa      1.64715        -2.23740         1.35047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25396947     iterations=    10 aa     -3.05439       -0.459483       -0.133256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50595772     iterations=    22 aa    -0.183839        0.953652       -0.590939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44231896     iterations=     8 aa     -1.37867         1.25215       -0.927944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44962836     iterations=    10 aa      1.01609       -0.321479        -1.84277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44962836     iterations=     9 aa     -2.36996        0.473250       -0.915688    
guidesymopt> BEST orientation guidesym value     -20.53049952     for aa     0.9622606591         2.303821270       -0.9963734257     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6374991     RMS=    0.7234771685E-02
guidesymcheck> mean and sd:         0.5333167915        0.3508315624 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5565469344        0.4003255472 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8821875588        2.4250238612       -3.3039913613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23278 E=    -120.258881798355     steps=  143 RMS= 0.66108E-02 Markov E=    -120.637499078703     t=     1424.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23279 E=    -120.532517755766     steps=   56 RMS= 0.77463E-02 Markov E=    -120.637499078703     t=     1424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23280 E=    -120.571844304433     steps=   82 RMS= 0.75549E-02 Markov E=    -120.637499078703     t=     1424.2
guidesymopt> initial guidesym value for identity orientation=    -20.15412551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34045167    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48770409     iterations=     7 aa     -1.65559        0.624693       -0.379712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45403061     iterations=     7 aa    -0.513103       -0.945494         2.58926    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54913688     iterations=    25 aa    -0.715825        0.416295        0.754004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53006618     iterations=    10 aa     0.535154        0.745239        0.465877    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03509059     iterations=    25 aa    -0.578734       -0.758353       -0.116243E-03
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34045167     iterations=     8 aa     -1.89505        -2.17180       -0.115603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29694401     iterations=     9 aa     0.199654E-01    0.548899        -1.88833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67493684     iterations=     8 aa     -1.67969        -1.81511        -1.56748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67493684     iterations=    15 aa    -0.965469        0.658577        0.612655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34045167     iterations=    10 aa    -0.107911        0.278604         1.56197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38345967     iterations=    11 aa     -1.59138        -1.96425         1.47606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67493684     iterations=    14 aa    -0.892814        0.738847        0.448796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52959519     iterations=     9 aa     -2.40997        0.687882        -1.11071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37845387     iterations=    16 aa     0.478003         1.50988       -0.295360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67493684     iterations=     8 aa      1.32425         1.02704        -2.59111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30425172     iterations=    14 aa    -0.308764        -1.13927       -0.799507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35241041     iterations=    13 aa      1.80694        0.698192        -1.40945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63474751     iterations=    22 aa      1.57485         2.11083        -1.18387    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03509059     iterations=    12 aa     0.964259       -0.944612         2.59222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46995110     iterations=    12 aa     -2.01174       -0.543186        -1.94267    
guidesymopt> BEST orientation guidesym value     -21.03509059     for aa    -0.5787338680       -0.7583534083       -0.1162434277E-03 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5718443     RMS=    0.7554919757E-02
guidesymcheck> mean and sd:         0.4578832361        0.3813591850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1534664361        2.1534664361       -3.6252548495
guidesymcheck> mean and sd:         0.4482508134        0.3467060788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23281 E=    -120.006321907180     steps=  130 RMS= 0.73915E-02 Markov E=    -120.571844304433     t=     1424.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23282 E=    -120.032316455341     steps=   85 RMS= 0.76136E-02 Markov E=    -120.571844304433     t=     1424.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23283 E=    -120.638037138763     steps=   95 RMS= 0.70214E-02 Markov E=    -120.571844304433     t=     1424.4
guidesymopt> initial guidesym value for identity orientation=    -20.09469662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25815187    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43035972     iterations=     6 aa      2.95377       -0.587163       -0.349681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35929421     iterations=    11 aa    -0.640872         1.43220         1.81889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21805340     iterations=    10 aa      2.21112        0.398668        -1.34329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41389208     iterations=     7 aa     0.236974         2.60618        0.777575    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46282214     iterations=    19 aa      2.53879        0.569106         1.02816    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58274757     iterations=    16 aa     -1.50183        -1.68141        0.155475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37979277     iterations=     9 aa     0.572868         1.70003         2.12253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33661593     iterations=    15 aa      1.08051         1.23727        -1.27631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50111262     iterations=     9 aa    -0.582524       -0.798133         2.32073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50524299     iterations=     7 aa     0.267232        -1.08423       -0.880626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13535794     iterations=    12 aa      1.44380       -0.484974         2.21251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44799827     iterations=    14 aa      2.25168       -0.119175         1.04068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54883277     iterations=    18 aa    -0.731158       -0.933573        -2.40297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33661593     iterations=    13 aa      1.55339       -0.985503         1.35679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25891787     iterations=    13 aa     -1.71036        0.432629        -2.05076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25815187     iterations=     9 aa     -2.43607         2.08668       -0.307709    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11818442     iterations=     9 aa      2.06207        0.869066       -0.578616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58274757     iterations=    10 aa     0.992037       -0.522836        -2.17097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32773933     iterations=     7 aa     -1.20659        -2.72236       -0.661535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37979277     iterations=     7 aa    -0.964465         1.74763        -1.35969    
guidesymopt> BEST orientation guidesym value     -21.11818442     for aa      2.062074988        0.8690662119       -0.5786157362     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6380371     RMS=    0.7021394458E-02
guidesymcheck> mean and sd:         0.4276952998        0.3444069353 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.4661274548        1.4661274548       -3.2244861779
      26        1.5194988208        1.5194988208       -3.7904276753
guidesymcheck> suggest replacing atom       26 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23284 E=     -118.9621720929 steps=   43 RMS= 0.59193E-02                               t=     1424.5
guidesymcheck> suggest replacing atom       43 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23285 E=     -119.8217823042 steps=   54 RMS= 0.63156E-02                               t=     1424.5
guidesymcheck> mean and sd:         0.4170159790        0.3604559164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1856614124        2.8424819326       -3.3364749830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23286 E=    -119.567193075194     steps=  129 RMS= 0.76463E-02 Markov E=    -120.638037138763     t=     1424.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23287 E=    -120.198868509082     steps=   91 RMS= 0.74277E-02 Markov E=    -120.638037138763     t=     1424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23288 E=    -120.314067208097     steps=   94 RMS= 0.70010E-02 Markov E=    -120.638037138763     t=     1424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23289 E=    -120.480882444860     steps=   61 RMS= 0.58727E-02 Markov E=    -120.638037138763     t=     1424.8
guidesymopt> initial guidesym value for identity orientation=    -20.13336226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50505907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38349440     iterations=    13 aa     0.261132        -1.06508         1.68900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62353619     iterations=    10 aa    -0.936106        -2.11673        0.404538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50505907     iterations=    10 aa     0.703837         2.10546        -1.22742    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38349440     iterations=    12 aa    -0.190306       -0.975178        0.904633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50505907     iterations=    11 aa     -2.16656        0.192861E-01     1.10444    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.38349440     iterations=     9 aa    -0.280591       -0.939088        0.725680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19289235     iterations=     7 aa     0.220707        -1.60139       -0.156193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36716649     iterations=     9 aa     -2.11765        0.755665         2.26298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50505907     iterations=    19 aa     -2.10230        0.264384        0.970625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40849272     iterations=     7 aa    -0.582568        -2.56151        0.573643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62353619     iterations=    16 aa     0.906741E-01    0.928691         1.32461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36838177     iterations=     8 aa     -1.00968        -1.54777        0.224240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17365894     iterations=    16 aa    -0.884206         1.08816       -0.584638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43780392     iterations=    11 aa    -0.282928       -0.578584E-01    -1.49344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50505907     iterations=    13 aa      1.33546        0.734222E-01     1.65401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50505907     iterations=    14 aa    -0.197766        -1.27785        -1.44907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62353619     iterations=    11 aa     0.712532        0.489102       -0.304078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45805159     iterations=    11 aa      2.50899        0.924383         1.35401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27552574     iterations=     9 aa     -1.68727       -0.565573        0.632570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43780392     iterations=    11 aa    -0.291761       -0.387205E-01    -1.63196    
guidesymopt> BEST orientation guidesym value     -21.38349440     for aa     0.2611320800        -1.065077970         1.689000369     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4808824     RMS=    0.5872715002E-02
guidesymcheck> mean and sd:         0.3746057074        0.3221290084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3922433155        1.3922433155       -3.0330247428
guidesymcheck> mean and sd:         0.3785692390        0.3269286071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6619306817        2.1063665646       -3.8311418402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23290 E=    -119.985989825037     steps=   98 RMS= 0.75485E-02 Markov E=    -120.480882444860     t=     1424.8
guidesymopt> initial guidesym value for identity orientation=    -20.13298445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56039503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35879591     iterations=     8 aa     0.249261         2.24987        0.613197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53183189     iterations=     9 aa     0.705573       -0.629230       -0.484297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27685255     iterations=     6 aa    -0.151527        0.883496E-01     2.15283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33751976     iterations=    10 aa     -3.22296       -0.730378       -0.253458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43376176     iterations=     9 aa    -0.796823       -0.535280E-01    0.795052    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35879591     iterations=    12 aa     0.699019         2.10749        0.386625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53135790     iterations=    12 aa     -1.18202        0.300223         1.27116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27685255     iterations=    10 aa      2.40162        -1.88351        0.177161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21633577     iterations=    14 aa    -0.958506       -0.350875        -2.83880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50463684     iterations=    10 aa     -2.43586        0.362613       -0.934843    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35879591     iterations=    14 aa      1.73262         1.36544       -0.265673    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22216549     iterations=     6 aa    -0.906899         1.21471       -0.703110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27685255     iterations=     9 aa    -0.204398        0.354793E-01     2.86241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56039503     iterations=    16 aa    -0.172072         2.03696       -0.751270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54920336     iterations=    11 aa      2.34905         1.52442         1.21539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53183189     iterations=     8 aa     0.983599        0.225319         1.27464    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35879591     iterations=    18 aa     -1.15452        0.498827        -2.36939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27614734     iterations=    13 aa     -2.50558         1.30669       -0.695750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25991997     iterations=    26 aa     -3.01518       -0.983642        0.282172    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35879591     iterations=     7 aa     0.520298         2.17408        0.479836    
guidesymopt> BEST orientation guidesym value     -21.35879591     for aa     0.2492606838         2.249866016        0.6131970610     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9859898     RMS=    0.7548478244E-02
guidesymcheck> mean and sd:         0.3673806076        0.2912189619 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.2563962652        1.2563962652       -3.4678552724
      26        1.3056720655        1.3056720655       -3.5455294564
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23291 E=     -119.7015735282 steps=  102 RMS= 0.58140E-02                               t=     1424.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23292 E=     -119.6095187390 steps=   63 RMS= 0.53113E-02                               t=     1425.0
guidesymcheck> mean and sd:         0.3659803840        0.2974840809 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.3022685690        1.7590085936       -2.8958846804
      60        1.5706096383        1.9125998098       -3.3297462965
guidesymcheck> suggest replacing atom       60 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23293 E=     -119.7973810938 steps=  163 RMS= 0.67634E-02                               t=     1425.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23294 E=     -119.3849713086 steps=  148 RMS= 0.72301E-02                               t=     1425.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23295 E=    -118.952891025332     steps=  103 RMS= 0.78885E-02 Markov E=    -119.985989825037     t=     1425.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23296 E=    -119.524299017591     steps=  113 RMS= 0.59215E-02 Markov E=    -119.985989825037     t=     1425.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23297 E=    -120.127501016725     steps=   62 RMS= 0.54269E-02 Markov E=    -119.985989825037     t=     1425.3
guidesymopt> initial guidesym value for identity orientation=    -20.19415827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59182926    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39138895     iterations=    16 aa     -2.04866       -0.201745       -0.542899    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22792671     iterations=     8 aa     0.187900        -2.16811       -0.764327E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41096418     iterations=    16 aa     0.342063        -1.67874         2.13889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24911796     iterations=    15 aa    -0.611629         2.80038        0.858063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59182926     iterations=    16 aa     0.979285         2.02049        -1.31164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44639364     iterations=    12 aa      1.30813        0.873971        -1.16972    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59182926     iterations=    27 aa    -0.700667         1.85246       -0.333105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38890551     iterations=     9 aa     0.717536        0.410772        0.800609E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44639364     iterations=     8 aa      1.69844        0.368537        -1.73448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49568878     iterations=    10 aa      2.00453       -0.610628        -2.15029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30766382     iterations=    12 aa      1.31305        0.701798         1.09796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50116821     iterations=    13 aa      2.32631        0.567389         1.36840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32690600     iterations=    11 aa     -1.37954        0.386052       -0.524758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19309147     iterations=    12 aa     -1.20801         2.15046        0.200817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32249205     iterations=    15 aa      2.10064         1.15366         1.38068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22388159     iterations=     6 aa    -0.605405        -3.06851        0.436839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22388159     iterations=     6 aa     0.268809       -0.709995E-01   -0.818910E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59742664     iterations=    26 aa    -0.964101       -0.291690         2.13502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45110486     iterations=     8 aa    -0.914844         2.09465       -0.770987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43481330     iterations=    14 aa      2.32260       -0.578284        0.581701E-01
guidesymopt> BEST orientation guidesym value     -20.59742664     for aa    -0.9641009238       -0.2916903643         2.135022303     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1275010     RMS=    0.5426921541E-02
guidesymcheck> mean and sd:         0.5192452850        0.3474273499 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5170642430        0.3747569683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.9111211065        2.2469113028       -2.7037964473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23298 E=    -119.413502929436     steps=   75 RMS= 0.52695E-02 Markov E=    -120.127501016725     t=     1425.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23299 E=    -120.726990151353     steps=   70 RMS= 0.69987E-02 Markov E=    -120.127501016725     t=     1425.4
guidesymopt> initial guidesym value for identity orientation=    -19.92902888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62008971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36031012     iterations=    13 aa     0.310569        -2.65566        0.437316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33521728     iterations=     6 aa    -0.118980       -0.991881         1.02813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56191964     iterations=     9 aa      1.72743        -1.53252        0.127951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36031012     iterations=    10 aa     0.627478        0.566165E-01    -1.87331    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33521728     iterations=     6 aa      2.16853        0.672416       -0.652566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06585426     iterations=    10 aa    -0.553996        -2.28589       -0.319760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06585426     iterations=     8 aa     -1.18777        -2.09444       -0.584270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18813448     iterations=    10 aa    -0.755564        0.876079       -0.444800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32764307     iterations=    11 aa    -0.493174         1.40258        0.429231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56191964     iterations=    11 aa    -0.996895       -0.521138         2.46185    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33521728     iterations=    16 aa      2.41107       -0.271128        -1.05458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21425278     iterations=     6 aa    -0.780829         1.47782         1.92348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22237241     iterations=     7 aa     0.419829        -1.14000        -1.51014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12933818     iterations=     8 aa    -0.206347         2.94266        0.183628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22237241     iterations=    15 aa     0.282550        -1.22840        -1.72886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62008971     iterations=     7 aa    -0.114185         2.03312       -0.688925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22237241     iterations=    12 aa    -0.604494         2.18077        -1.09556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33521728     iterations=    14 aa     -1.08940        0.328682E-01    -1.68778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32764307     iterations=    18 aa     0.982062E-02    -1.67039       -0.102238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12100257     iterations=     7 aa      2.52271         1.28210        0.309551    
guidesymopt> BEST orientation guidesym value     -21.33521728     for aa      2.411066500       -0.2711284558        -1.054578332     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7269902     RMS=    0.6998721775E-02
guidesymcheck> mean and sd:         0.3748569730        0.3095851961 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4440347758        1.4440347758       -3.8132004724
guidesymcheck> mean and sd:         0.3680283006        0.3115488935 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.4739468949        1.8448778691       -3.4343313812
      53        1.4959461044        2.0723021453       -3.0663772965
guidesymcheck> suggest replacing atom       53 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23300 E=     -119.3296314586 steps=   87 RMS= 0.76174E-02                               t=     1425.5
guidesymcheck> suggest replacing atom       60 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23301 E=     -119.2114601340 steps=   45 RMS= 0.79976E-02                               t=     1425.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23302 E=    -119.017010848660     steps=   78 RMS= 0.72047E-02 Markov E=    -120.726990151353     t=     1425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23303 E=    -119.700749461256     steps=   84 RMS= 0.65682E-02 Markov E=    -120.726990151353     t=     1425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23304 E=    -119.682852423494     steps=  101 RMS= 0.79360E-02 Markov E=    -120.726990151353     t=     1425.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23305 E=    -120.643019512977     steps=   97 RMS= 0.53823E-02 Markov E=    -120.726990151353     t=     1425.7
guidesymopt> initial guidesym value for identity orientation=    -20.11496302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74241078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29624912     iterations=     9 aa      2.74823         1.00962       -0.181521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74241078     iterations=    12 aa      1.11101        -2.40730         1.32000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50512960     iterations=    14 aa     -1.77895       -0.460193        -1.46777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43646278     iterations=    13 aa     -1.22150       -0.513863E-01     1.14037    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30282796     iterations=    10 aa      1.08294         1.90729        0.203727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89927609     iterations=     7 aa    -0.178635        0.850215       -0.944453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26892881     iterations=    13 aa      2.36428        -2.05844        0.823015    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30282796     iterations=    13 aa      1.34133         1.72643        0.410070E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65786383     iterations=     8 aa    -0.727986        -1.32666        -2.09831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74241078     iterations=    11 aa     0.796078        0.501190       -0.129801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41825535     iterations=     9 aa     -1.35329        -1.68641       -0.109592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36568725     iterations=    13 aa    -0.117790         2.00167       -0.349405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26892881     iterations=     6 aa     0.369688        0.371656        0.248431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89927609     iterations=    16 aa     0.344448        -2.35178       -0.563479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25622807     iterations=    10 aa      1.45597        0.757244        0.299287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29802577     iterations=     9 aa    -0.195675        0.992018        -2.94438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43190019     iterations=    17 aa     0.796978         1.93123         1.68065    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.30282796     iterations=    13 aa     0.376664         2.21771        0.587375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50512960     iterations=    19 aa     0.804679         1.31337       -0.340566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89927609     iterations=    10 aa    -0.974248       -0.779172         2.81300    
guidesymopt> BEST orientation guidesym value     -21.30282796     for aa     0.3766641139         2.217706314        0.5873753268     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6430195     RMS=    0.5382269034E-02
guidesymcheck> mean and sd:         0.3914546914        0.3362123153 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.4790887557        1.4790887557       -2.5449842606
       6        1.6033025367        1.6033025367       -3.5985814031
guidesymcheck> suggest replacing atom        6 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23306 E=     -119.9070935953 steps=   64 RMS= 0.73322E-02                               t=     1425.8
guidesymcheck> suggest replacing atom       43 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23307 E=     -119.8137897131 steps=   61 RMS= 0.67518E-02                               t=     1425.9
guidesymcheck> mean and sd:         0.3905133341        0.3353712716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5260026185        1.6248679504       -2.7819413600
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23308 E=    -118.770789584462     steps=   79 RMS= 0.69472E-02 Markov E=    -120.643019512977     t=     1425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23309 E=    -120.522263485909     steps=   70 RMS= 0.64458E-02 Markov E=    -120.643019512977     t=     1425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23310 E=    -119.830455671860     steps=  105 RMS= 0.75099E-02 Markov E=    -120.643019512977     t=     1426.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23311 E=    -120.369393368405     steps=  147 RMS= 0.73907E-02 Markov E=    -120.643019512977     t=     1426.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23312 E=    -119.948876894617     steps=  145 RMS= 0.58896E-02 Markov E=    -120.643019512977     t=     1426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23313 E=    -119.368402148643     steps=   85 RMS= 0.59271E-02 Markov E=    -120.643019512977     t=     1426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23314 E=    -118.701852114746     steps=  127 RMS= 0.77384E-02 Markov E=    -120.643019512977     t=     1426.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23315 E=    -119.864826025405     steps=   80 RMS= 0.77752E-02 Markov E=    -120.643019512977     t=     1426.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23316 E=    -119.360816777974     steps=  177 RMS= 0.67329E-02 Markov E=    -120.643019512977     t=     1426.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23317 E=    -120.633786449854     steps=  104 RMS= 0.72376E-02 Markov E=    -120.643019512977     t=     1426.5
guidesymopt> initial guidesym value for identity orientation=    -20.17943821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55884206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24981957     iterations=    15 aa     0.835241       -0.574938       -0.269516    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55884206     iterations=    14 aa     0.216934       -0.166596        0.627084    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84152909     iterations=    17 aa      2.12321         1.84264        -1.31383    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31823215     iterations=    15 aa      2.13814        -1.78264        -1.41702    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37430571     iterations=    13 aa     -2.76757       -0.523026       -0.410401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49449716     iterations=     8 aa     -1.72724       -0.410882        0.680313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42851061     iterations=     8 aa     -2.31680       -0.531726        -1.00402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93124541     iterations=    13 aa    -0.395536        -2.44680       -0.821138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90182590     iterations=    13 aa     -2.33876        0.297172       -0.842063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55538926     iterations=    11 aa    -0.132607        -2.37995        -2.04013    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11893708     iterations=     7 aa     -1.05212         1.22643        0.403077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90182590     iterations=    11 aa      1.02886       -0.425925        -1.94086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55884206     iterations=     7 aa     -2.65870         1.17250        0.207223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90182590     iterations=    15 aa     -1.60358        -1.52831        0.103394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90182590     iterations=    14 aa     0.980151        0.680807E-01    -1.10594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90182590     iterations=    24 aa      1.73799        -2.20625         1.40609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93124541     iterations=    11 aa    -0.241976        0.812333       -0.769118    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31823215     iterations=    13 aa     -1.06139        0.963619E-02    -1.58697    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28964718     iterations=    12 aa     -2.17777        0.596123        0.106597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93124541     iterations=    16 aa    -0.148581        0.849663       -0.987354    
guidesymopt> BEST orientation guidesym value     -21.31823215     for aa     -1.061394110        0.9636191916E-02    -1.586967528     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6337864     RMS=    0.7237599881E-02
guidesymcheck> mean and sd:         0.3996960138        0.3499385656 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7985951168        1.7985951168       -2.3072649788
guidesymcheck> mean and sd:         0.4039644855        0.3302790355 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      26        1.4084466744        1.7649189590       -3.8504826642
      43        1.4155747805        1.6226967597       -2.5878190945
       6        1.5304986668        2.2178085902       -3.5985894062
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23318 E=     -119.0977318549 steps=   56 RMS= 0.71919E-02                               t=     1426.6
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23319 E=     -118.3737456841 steps=   70 RMS= 0.70088E-02                               t=     1426.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23320 E=    -119.062393079362     steps=   78 RMS= 0.70883E-02 Markov E=    -120.633786449854     t=     1426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23321 E=    -119.219676543433     steps=  120 RMS= 0.67124E-02 Markov E=    -120.633786449854     t=     1426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23322 E=    -119.622663971612     steps=   77 RMS= 0.76539E-02 Markov E=    -120.633786449854     t=     1426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23323 E=    -119.475817964585     steps=  105 RMS= 0.77316E-02 Markov E=    -120.633786449854     t=     1426.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23324 E=    -120.048002196989     steps=   99 RMS= 0.71237E-02 Markov E=    -120.633786449854     t=     1426.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23325 E=    -120.008701356483     steps=  148 RMS= 0.77774E-02 Markov E=    -120.633786449854     t=     1427.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23326 E=    -120.132128758217     steps=  127 RMS= 0.78761E-02 Markov E=    -120.633786449854     t=     1427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23327 E=    -120.575477491060     steps=   63 RMS= 0.61239E-02 Markov E=    -120.633786449854     t=     1427.1
guidesymopt> initial guidesym value for identity orientation=    -20.20762231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43172975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52534204     iterations=    12 aa     -1.60383        0.696633       -0.273437    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08096210     iterations=    14 aa    -0.330035        0.748667       -0.560727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90492071     iterations=    23 aa     0.419307        0.878750        0.930703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52534204     iterations=    11 aa     0.670529         1.77775         2.23258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08096210     iterations=    29 aa     -1.61057        -2.21171        -1.13708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88355315     iterations=    18 aa     -2.46797       -0.617985         1.09219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79188099     iterations=    13 aa      1.95605         1.82129        -1.66811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79188099     iterations=     9 aa      1.28771        0.300973         1.82958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26642535     iterations=    13 aa    -0.560238       -0.339306        0.712596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26563467     iterations=    10 aa    -0.995036         1.45041         2.14361    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28951528     iterations=    15 aa    -0.840202       -0.452728       -0.642821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88355315     iterations=    10 aa     -1.04600       -0.858429        -2.84362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90492071     iterations=    13 aa     -2.23334         1.05376        -1.08969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90492071     iterations=    21 aa     0.656919        0.672302        0.324475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80528843     iterations=     8 aa    -0.195693        -1.13717        -1.24542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52534204     iterations=    19 aa     -1.72088       -0.544779        0.768960    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28951528     iterations=    13 aa     -1.08448        0.162358        -1.81319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44814087     iterations=     6 aa     0.225843       -0.298410        -1.12519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44814087     iterations=    22 aa     -2.02064         1.95274       -0.202610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08096210     iterations=    20 aa    -0.960512       -0.610659         2.63867    
guidesymopt> BEST orientation guidesym value     -21.28951528     for aa     -1.084475851        0.1623583378        -1.813186760     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5754775     RMS=    0.6123927804E-02
guidesymcheck> mean and sd:         0.4081167287        0.3627202731 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.6792307476        1.6792307476       -2.5586387569
       9        1.7845795680        1.7845795680       -3.4373288916
guidesymcheck> suggest replacing atom        9 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23328 E=     -119.2032227043 steps=   58 RMS= 0.77437E-02                               t=     1427.2
guidesymcheck> suggest replacing atom       31 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23329 E=     -119.7366429700 steps=   67 RMS= 0.41766E-02                               t=     1427.2
guidesymcheck> mean and sd:         0.4144728915        0.3380055264 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.4332275290        1.7157670122       -3.7099463535
       6        1.6316042425        2.3514522261       -3.4550169628
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23330 E=     -119.7869754157 steps=  116 RMS= 0.51182E-02                               t=     1427.3
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23331 E=     -118.6779569615 steps=   80 RMS= 0.71158E-02                               t=     1427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23332 E=    -118.593766081994     steps=   82 RMS= 0.79160E-02 Markov E=    -120.575477491060     t=     1427.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23333 E=    -120.711235551590     steps=  105 RMS= 0.68174E-02 Markov E=    -120.575477491060     t=     1427.4
guidesymopt> initial guidesym value for identity orientation=    -20.16270613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82625077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57401732     iterations=    10 aa      1.14384       -0.234364         1.47614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33307710     iterations=     9 aa    -0.881452         1.17052         1.48326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40989554     iterations=    21 aa     -1.23764         1.46033         1.63769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33307710     iterations=     9 aa      1.29690        0.662398        -1.44539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79985186     iterations=    13 aa     0.953900        -2.13783       -0.261666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40989554     iterations=    12 aa     -2.12876        0.861576         2.19146    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82625077     iterations=     9 aa     -2.44467        0.693834       -0.953508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27875176     iterations=    10 aa     0.180406       -0.822933E-01    0.352056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30534116     iterations=     8 aa    -0.151489         2.16449         1.66458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20042139     iterations=     7 aa     -1.42931         1.38847        -1.47624    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79985186     iterations=    13 aa     -2.01846        -1.96860        -1.21259    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82625077     iterations=    10 aa     0.944737       -0.477521        -2.24477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57401732     iterations=    16 aa      3.26268        0.679001E-01    -1.63561    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82625077     iterations=    13 aa    -0.213881E-01    0.934471         1.59612    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82625077     iterations=    21 aa     -2.44850        0.650843       -0.940658    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82625077     iterations=    26 aa     0.440442        0.716525        0.524690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28226815     iterations=    19 aa     0.266249       -0.328526        0.764843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58814448     iterations=    13 aa     0.955817       -0.696436        0.362428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28226815     iterations=    10 aa     0.124126       -0.393348        0.249414E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69214302     iterations=    11 aa     0.682323         2.13145        0.498523    
guidesymopt> BEST orientation guidesym value     -20.82625077     for aa     0.4404423515        0.7165254889        0.5246900304     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7112356     RMS=    0.6817360872E-02
guidesymcheck> mean and sd:         0.4598593320        0.3235097332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5317451772        1.5317451772       -3.8470544325
guidesymcheck> mean and sd:         0.4790449702        0.3362417577 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23334 E=    -119.984505565730     steps=   89 RMS= 0.71327E-02 Markov E=    -120.711235551590     t=     1427.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23335 E=    -120.884477369911     steps=   99 RMS= 0.70598E-02 Markov E=    -120.711235551590     t=     1427.6
guidesymopt> initial guidesym value for identity orientation=    -20.06681366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22428578    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59604956     iterations=    17 aa     -1.60270         1.17969        0.240700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25432431     iterations=    11 aa      3.07677         1.13797       -0.280349    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02477957     iterations=    14 aa      1.03034       -0.434418        -2.11127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05962301     iterations=     9 aa     0.354395         1.73324        -2.09711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33549415     iterations=    19 aa      2.44968         1.41032         1.44472    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02477957     iterations=    15 aa     -2.19959         1.51704        -1.26201    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02477957     iterations=    10 aa     0.911880        0.223328       -0.949935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23441336     iterations=     7 aa    -0.107073        -1.87951       -0.930583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05962301     iterations=     9 aa     -1.32567        0.367156        0.317557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78545061     iterations=    13 aa    -0.982393       -0.197574        -1.23658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25432431     iterations=     7 aa     0.241578        0.458617E-01     1.35041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78545061     iterations=    17 aa     -2.42403         1.60043         1.45266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05962301     iterations=    13 aa    -0.781427        -2.19111        -1.88453    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02477957     iterations=    17 aa      1.30048        -2.31597         1.24753    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02477957     iterations=    10 aa    -0.902868        -2.09221        0.441212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23441336     iterations=    10 aa     0.130843        -1.84183       -0.754679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12848214     iterations=     8 aa     -1.06372        0.589750         1.58449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78545061     iterations=    19 aa     0.297058        -1.04700         1.79250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22721762     iterations=    13 aa     -1.55844       -0.504283        0.180872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12848214     iterations=     7 aa    -0.796878        0.810637         1.07890    
guidesymopt> BEST orientation guidesym value     -21.02477957     for aa     0.9118800938        0.2233284516       -0.9499350538     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8844774     RMS=    0.7059786991E-02
guidesymcheck> mean and sd:         0.4046266060        0.3118222165 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4037483453        0.3003647816 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23336 E=    -120.843505860121     steps=  136 RMS= 0.65681E-02 Markov E=    -120.884477369911     t=     1427.7
guidesymopt> initial guidesym value for identity orientation=    -20.11175154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19901404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50438536     iterations=    11 aa     0.225415         1.00237        -1.98014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19901404     iterations=    18 aa    -0.101072       -0.649685E-01   -0.969226    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96195949     iterations=    11 aa     -1.39504        -1.69886        0.135693    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96195949     iterations=    17 aa      1.02860       -0.888516        -2.64181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85740367     iterations=     8 aa     -1.44848        0.555945         2.44822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43125160     iterations=     7 aa    -0.427877       -0.865117        0.440641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50984838     iterations=     9 aa     0.368138        -1.05548       -0.795117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50438536     iterations=    13 aa     -2.69339        -1.57637        -1.34761    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96195949     iterations=    10 aa    -0.205551         1.09051         1.81701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88491325     iterations=     8 aa     -1.48193        -1.14320        0.946343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92969627     iterations=    13 aa    -0.185915       -0.402725        0.298410E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43125160     iterations=    17 aa    -0.814512         2.29801         1.08935    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96195949     iterations=    13 aa     0.948545        0.260736       -0.911102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43125160     iterations=     8 aa      2.35680        -1.07238        -1.29329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97509492     iterations=    13 aa     0.648281E-01     1.80760       -0.120126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95734525     iterations=     5 aa     -1.59712        0.395469       -0.815480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43125160     iterations=    17 aa     0.345114        -1.07247         1.83984    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96195949     iterations=    18 aa     -2.08707       -0.789102       -0.446028    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96195949     iterations=     9 aa      1.43160        -2.23145         1.33283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21513199     iterations=    13 aa    -0.126776        0.314140E-01   -0.208736    
guidesymopt> BEST orientation guidesym value     -20.96195949     for aa     -1.395044595        -1.698857395        0.1356932458     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8435059     RMS=    0.6568149999E-02
guidesymcheck> mean and sd:         0.3676797958        0.2749936380 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.3544206210        1.3544206210       -3.2176848278
guidesymcheck> mean and sd:         0.3771096097        0.3057612860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5381429774        2.2451006887       -2.9742118023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23337 E=    -120.899096786291     steps=   72 RMS= 0.65556E-02 Markov E=    -120.843505860121     t=     1427.8
guidesymopt> initial guidesym value for identity orientation=    -20.02715422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71338969    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13139181     iterations=    11 aa      1.39908        -2.23741         1.33733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71338969     iterations=    13 aa      2.42792        0.186189        0.776656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40712836     iterations=    13 aa    -0.246953       -0.941031        0.815400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71338969     iterations=    19 aa    -0.954623       -0.334403         1.95240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46451324     iterations=    10 aa     0.443791        -1.02803       -0.609067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03907132     iterations=    14 aa      1.25734         1.33912        0.694204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71615986     iterations=     8 aa     -1.58053       -0.388405       -0.864331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71338969     iterations=     7 aa     0.749031        0.989730        -2.75664    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13139181     iterations=    12 aa     -1.27340         2.82173        -1.51175    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13139181     iterations=    13 aa     -2.30326        0.997154        -1.19403    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13139181     iterations=    12 aa      1.05959       -0.776790        -2.49998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71338969     iterations=    11 aa     0.198513        -2.42234       -0.765114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40712836     iterations=    10 aa      1.86852        -2.29868        -1.48411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71338969     iterations=    24 aa    -0.922882       -0.288978E-01     1.39179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46451324     iterations=    13 aa     -2.21218       -0.999668         1.41146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46451324     iterations=     9 aa     -2.22582       -0.904196         1.37779    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01776748     iterations=     9 aa    -0.169225         1.54566        -1.78723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40712836     iterations=     9 aa    -0.602389       -0.726153        0.109834E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71338969     iterations=    12 aa      2.42478        0.638038        0.929334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94471391     iterations=    12 aa    -0.823388       -0.859210        0.894430    
guidesymopt> BEST orientation guidesym value     -21.13139181     for aa     -2.303264013        0.9971540662        -1.194034622     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8990968     RMS=    0.6555588859E-02
guidesymcheck> mean and sd:         0.3456450748        0.2817327285 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.2910852210        1.2910852210       -3.4035243101
guidesymcheck> mean and sd:         0.3424837089        0.2712054515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23338 E=    -120.906596204455     steps=   81 RMS= 0.58544E-02 Markov E=    -120.899096786291     t=     1427.9
guidesymopt> initial guidesym value for identity orientation=    -20.06331551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72923533    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72923533     iterations=    12 aa    -0.959243       -0.273572         1.82816    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27747214     iterations=    17 aa    -0.537048        -2.25638       -0.789339    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72923533     iterations=    12 aa      1.74666         2.32368         1.31729    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10390296     iterations=    20 aa     0.974319        -1.07547        -2.83844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05424245     iterations=    16 aa     -1.55169        0.305261       -0.700182    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10390296     iterations=     9 aa     -2.06031         1.77870        -1.38465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05895509     iterations=     8 aa     -1.26585         1.40022        0.951303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01654542     iterations=     7 aa     -1.15377         1.19419       -0.834107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14715101     iterations=    16 aa     -1.37903         1.26015        0.274198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45841373     iterations=    16 aa    -0.580176       -0.803352        0.116136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30869430     iterations=    10 aa    -0.115071E-01   -0.132506         1.74724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60497774     iterations=     9 aa    -0.369502        -1.22317        -1.83695    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10390296     iterations=    15 aa     -2.33534        0.373951E-01   -0.837904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05914218     iterations=    17 aa     -1.54237        0.896788         1.56038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45841373     iterations=    10 aa      1.43211         1.60577       -0.458807E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72923533     iterations=    16 aa    -0.690129        0.501516        0.143674    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10390296     iterations=    17 aa     -1.53365        -1.57302        0.403922E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10390296     iterations=    11 aa    -0.846306E-01     1.06844         1.62660    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10390296     iterations=    15 aa      1.00787        0.100875        -1.21876    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10390296     iterations=    14 aa     0.838069        0.458223       -0.483585    
guidesymopt> BEST orientation guidesym value     -21.10390296     for aa      1.007867782        0.1008746205        -1.218757563     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.9065962     RMS=    0.5854371353E-02
guidesymcheck> mean and sd:         0.3778774837        0.3580197814 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.6961182198        1.6961182198       -3.5787376638
       1        1.7164026054        1.7164026054       -3.6288692597
guidesymcheck> suggest replacing atom        1 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23339 E=     -120.9064320583 steps=   37 RMS= 0.66705E-02                               t=     1427.9
guidesymcheck> suggest replacing atom       60 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23340 E=     -119.1530734957 steps=  111 RMS= 0.78804E-02                               t=     1428.0
guidesymcheck> mean and sd:         0.3665948946        0.3127158095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3659494788        2.4363945257       -3.6481594132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23341 E=    -118.924228546218     steps=   94 RMS= 0.56529E-02 Markov E=    -120.906596204455     t=     1428.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23342 E=    -120.612538216459     steps=   76 RMS= 0.77413E-02 Markov E=    -120.906596204455     t=     1428.1
guidesymopt> initial guidesym value for identity orientation=    -20.08835609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29636025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68265352     iterations=    12 aa    -0.186913        0.870711        -1.26383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56759300     iterations=    20 aa     -1.12740        0.479477        -2.27954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29636025     iterations=     9 aa    -0.531344E-01   -0.127793         1.09096    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97055757     iterations=    11 aa    -0.191103         1.04485         1.82193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68265352     iterations=    10 aa    -0.370131        0.768999       -0.820498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03628005     iterations=     9 aa      1.54037        0.180054E-01    0.453997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03071002     iterations=     9 aa     0.672910       -0.762580        -1.24008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51121844     iterations=    11 aa     -1.51745         1.38136        0.208957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89903040     iterations=    10 aa      1.65986         2.21920       -0.729228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68265352     iterations=    11 aa      2.42579        0.802266E-01    0.702475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02061284     iterations=    10 aa      1.24506        -1.27674         1.14750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29636025     iterations=    20 aa    -0.145890        0.536427E-01    -1.96235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56759300     iterations=    11 aa     -1.57931         2.11124         1.31771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68265352     iterations=     9 aa      2.43664        0.514121        0.852985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68265352     iterations=    10 aa    -0.554286        -2.52393        -1.01221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56759300     iterations=    13 aa     0.408272        -1.06606         1.96828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96136848     iterations=    14 aa      1.21015        -1.88907        0.869624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56759300     iterations=    11 aa     -1.03920         2.27729         1.16459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47105015     iterations=    12 aa     -1.98167        -1.47209         1.45931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68265352     iterations=    12 aa      2.31889       -0.466756        0.486791    
guidesymopt> BEST orientation guidesym value     -20.97055757     for aa    -0.1911033254         1.044852529         1.821931186     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6125382     RMS=    0.7741328068E-02
guidesymcheck> mean and sd:         0.3888891912        0.3252486364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6178827511        1.6178827511       -3.5550675657
guidesymcheck> mean and sd:         0.3746465257        0.2882595717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4820701278        2.7239889385       -3.2989979780
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23343 E=    -120.167801264966     steps=   68 RMS= 0.49793E-02 Markov E=    -120.612538216459     t=     1428.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23344 E=    -120.613613776446     steps=   73 RMS= 0.72169E-02 Markov E=    -120.612538216459     t=     1428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23345 E=    -119.257881938868     steps=   90 RMS= 0.60899E-02 Markov E=    -120.613613776446     t=     1428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23346 E=    -120.179071690138     steps=  102 RMS= 0.65062E-02 Markov E=    -120.613613776446     t=     1428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23347 E=    -120.241313293086     steps=  113 RMS= 0.53540E-02 Markov E=    -120.613613776446     t=     1428.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23348 E=    -120.615909579782     steps=   58 RMS= 0.69929E-02 Markov E=    -120.613613776446     t=     1428.4
guidesymopt> initial guidesym value for identity orientation=    -20.02847078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20133912    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06795378     iterations=    11 aa     -1.21957        -1.87354        0.233950    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06795378     iterations=    14 aa     -2.37321        0.836558        -1.11628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55468527     iterations=    11 aa    -0.963347       -0.409391         2.26989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90568169     iterations=    10 aa    -0.992823         1.55338        -1.22466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91339818     iterations=    15 aa     -2.16810       -0.253325        -2.07120    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06795378     iterations=     9 aa      1.05929       -0.454113        -2.16530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08759719     iterations=    16 aa     -2.35552        0.577410       -0.345113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55468527     iterations=    13 aa      2.38222         1.29821         1.13714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01808570     iterations=     8 aa      1.77856        -1.53903         1.17430    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06795378     iterations=    21 aa     0.676579        -1.68681        -3.39679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91339818     iterations=    14 aa     -2.01511       -0.500501        -1.93016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91339818     iterations=    10 aa    -0.339039        -1.59455       -0.353869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66332627     iterations=    20 aa    -0.481392       -0.795007        0.358220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08934410     iterations=     9 aa      2.18347        0.826304        -1.01576    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06795378     iterations=    11 aa    -0.255056        -2.31639        0.723688    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06795378     iterations=    13 aa    -0.836213        -2.10329        0.447443    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06795378     iterations=    13 aa     -1.56351         2.58290        -1.44777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55468527     iterations=    17 aa     -1.20677        -2.36896        -1.08269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05089961     iterations=     8 aa     -1.06015         2.28350        0.444481E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08759719     iterations=    19 aa     0.744237       -0.142556       -0.612469    
guidesymopt> BEST orientation guidesym value     -21.06795378     for aa      1.059294572       -0.4541134904        -2.165299832     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6159096     RMS=    0.6992854967E-02
guidesymcheck> mean and sd:         0.3762500121        0.3389795640 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.4590019319        1.4590019319       -3.5113514344
      58        1.4719880045        1.4719880045       -3.4593408613
guidesymcheck> suggest replacing atom       58 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23349 E=     -119.6765573843 steps=   76 RMS= 0.61103E-02                               t=     1428.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23350 E=     -120.0897381230 steps=   42 RMS= 0.75056E-02                               t=     1428.5
guidesymcheck> mean and sd:         0.3585977408        0.3048864988 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.2825555530        2.2468897474       -3.2442478038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23351 E=    -119.789860973978     steps=   94 RMS= 0.61272E-02 Markov E=    -120.615909579782     t=     1428.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23352 E=    -119.496337129323     steps=  112 RMS= 0.71793E-02 Markov E=    -120.615909579782     t=     1428.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23353 E=    -120.183346576193     steps=   74 RMS= 0.62894E-02 Markov E=    -120.615909579782     t=     1428.7
guidesymopt> initial guidesym value for identity orientation=    -19.94870201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07243417    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72201536     iterations=    20 aa     0.674072         2.18256        -1.20185    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94305109     iterations=    12 aa     -2.12955       -0.757343       -0.510223    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94305109     iterations=     7 aa     0.474858        0.809263        0.429806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72909596     iterations=    11 aa      1.70859        0.570571        -2.04666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98435323     iterations=    10 aa     0.912897E-01    0.680316E-01    0.698836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72909596     iterations=    12 aa     -1.56231        0.651777         1.80390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49195882     iterations=    16 aa     0.989179         3.16065         1.24349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05271813     iterations=    12 aa      1.76987        -1.37429        0.553510    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49195882     iterations=    10 aa      2.25323       -0.762298        0.489149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07243417     iterations=     9 aa    -0.544713E-01   -0.156931        0.425036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79234413     iterations=    12 aa      1.63528       -0.134033        0.329438    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94305109     iterations=    14 aa     -1.97612        -1.04308       -0.355456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47777339     iterations=    16 aa      2.39065       -0.137931       -0.909078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72201536     iterations=     7 aa    -0.788969        -1.21167        -2.24921    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79234413     iterations=     6 aa     -1.49638       -0.595851         1.06933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98435323     iterations=    16 aa     0.113937       -0.153795E-01   -0.848748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49195882     iterations=    10 aa      2.08220        -1.09025        0.338467    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94305109     iterations=    14 aa      1.08592       -0.523496        -2.28470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49195882     iterations=     9 aa      1.84904        -1.42017        0.167531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94858565     iterations=    12 aa     0.889644        -1.55676        -2.18569    
guidesymopt> BEST orientation guidesym value     -20.94305109     for aa     -2.129553890       -0.7573426635       -0.5102227118     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1833466     RMS=    0.6289426592E-02
guidesymcheck> mean and sd:         0.3722882160        0.3454972912 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3784854746        0.3550226063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23354 E=    -120.704349135143     steps=  110 RMS= 0.61848E-02 Markov E=    -120.183346576193     t=     1428.8
guidesymopt> initial guidesym value for identity orientation=    -20.00893898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62849251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11602819     iterations=     7 aa     -2.74707         1.44469        0.289095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39103146     iterations=     9 aa     -1.19239        0.401334        -2.28596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05392292     iterations=     8 aa      2.99750        -1.34815        0.168470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91138645     iterations=     8 aa      1.66365        -1.91612        -1.25786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14184976     iterations=     9 aa    -0.468021         1.88629       -0.285307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47804696     iterations=     6 aa    -0.129890        0.822685        -1.13666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39103146     iterations=     7 aa     -1.02244       -0.236962        -1.31196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86376452     iterations=     9 aa     -1.47231       -0.568495E-02     2.08078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98542241     iterations=    18 aa    -0.155995        -2.21634         1.90205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47804696     iterations=    14 aa      2.18013       -0.976016        0.378323    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02998237     iterations=    15 aa     0.395328        0.875181        0.584620    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02998237     iterations=    21 aa     -1.02284        -1.96067        0.290686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05392292     iterations=     8 aa     0.155869       -0.137918        -1.79746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47804696     iterations=    13 aa      1.71806        -1.61306        0.578020E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10046300     iterations=    12 aa     0.638959         1.40394       -0.753993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18833014     iterations=     8 aa     -2.14535       -0.769811        -1.11331    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02998237     iterations=    22 aa      1.24406        -2.24357         1.24367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15922967     iterations=    10 aa     -1.30133        0.424755        -1.82062    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02998237     iterations=    11 aa     0.863389        0.432021       -0.675751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22894201     iterations=    11 aa     -1.60502        -1.21026       -0.614899    
guidesymopt> BEST orientation guidesym value     -21.02998237     for aa     0.3953278318        0.8751814397        0.5846203067     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7043491     RMS=    0.6184819649E-02
guidesymcheck> mean and sd:         0.3736237372        0.3412576314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5563302955        1.5563302955       -3.7151273413
guidesymcheck> mean and sd:         0.3749869459        0.3413848221 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23355 E=    -118.768963404190     steps=   87 RMS= 0.69256E-02 Markov E=    -120.704349135143     t=     1428.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23356 E=    -120.704070602445     steps=   74 RMS= 0.55141E-02 Markov E=    -120.704349135143     t=     1428.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23357 E=    -120.700586839991     steps=   56 RMS= 0.74480E-02 Markov E=    -120.704070602445     t=     1428.9
guidesymopt> initial guidesym value for identity orientation=    -20.01526574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70974610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47633912     iterations=     9 aa    -0.323950        0.735097       -0.622208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10873349     iterations=    12 aa      1.18080        -1.48200        0.646994E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70974610     iterations=    12 aa     0.767675       -0.811982        0.130088E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44498506     iterations=    18 aa     0.347020        -1.07125         1.73679    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70974610     iterations=    14 aa      1.24521        0.203732E-01     1.47953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25995203     iterations=    12 aa    -0.175421        -1.20010         1.19324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47633912     iterations=     8 aa    -0.881237        -2.45726       -0.963343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47633912     iterations=    18 aa      2.08795        -1.13242        0.320835    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00221943     iterations=    15 aa    -0.234281         1.07041         1.74816    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00221943     iterations=    10 aa     0.314182        0.919720        0.758893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71986545     iterations=     7 aa      1.65513        0.335877        -1.11518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70974610     iterations=    12 aa      1.28648        0.244712         1.77245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09979096     iterations=     5 aa     -1.93773         2.34359        0.251318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70974610     iterations=     8 aa      1.19913       -0.136631         1.25439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70974610     iterations=    10 aa     -2.22697       -0.706034         1.31947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44498506     iterations=    10 aa      2.42075       -0.661699        -1.23593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44498506     iterations=    16 aa    -0.805146       -0.573109       -0.570625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44498506     iterations=    16 aa      2.35376        0.791561E-01   -0.972855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70974610     iterations=     9 aa     0.944389       -0.615939        0.433598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70974610     iterations=     9 aa      1.79506         1.89397        -1.62817    
guidesymopt> BEST orientation guidesym value     -21.00221943     for aa     0.3141815789        0.9197204859        0.7588927047     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7005868     RMS=    0.7448018437E-02
guidesymcheck> mean and sd:         0.3879842097        0.3615085354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5485734325        1.5485734325       -3.7209321706
guidesymcheck> mean and sd:         0.3830077583        0.3547296276 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4721380732        2.0494324064       -3.5614996762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23358 E=    -119.706453813507     steps=   78 RMS= 0.67011E-02 Markov E=    -120.700586839991     t=     1429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23359 E=    -120.702184138918     steps=   52 RMS= 0.75298E-02 Markov E=    -120.700586839991     t=     1429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23360 E=    -120.019517470591     steps=  118 RMS= 0.66846E-02 Markov E=    -120.702184138918     t=     1429.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23361 E=    -119.387047489587     steps=  178 RMS= 0.76376E-02 Markov E=    -120.702184138918     t=     1429.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23362 E=    -120.526998692002     steps=  153 RMS= 0.75567E-02 Markov E=    -120.702184138918     t=     1429.3
guidesymopt> initial guidesym value for identity orientation=    -19.98553896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50501151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67902956     iterations=    11 aa     -2.17129        -1.26549         1.55175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39238175     iterations=     7 aa      1.68248        -1.60593       -0.911868E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84995304     iterations=     9 aa     0.192405E-01    0.841798        0.391192    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81755625     iterations=    14 aa    -0.317829E-01     1.04355         1.40032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67902956     iterations=    11 aa     0.882431       -0.700991        0.346796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00118294     iterations=    13 aa     0.993233         1.22780        -1.06790    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81755625     iterations=    13 aa     0.912848        0.366047       -0.841284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33719934     iterations=    11 aa     0.325829        -1.07959         1.71130    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81755625     iterations=    10 aa    -0.803705        -2.06879        0.405440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75148899     iterations=     8 aa      1.75318       -0.389064         1.96762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93666400     iterations=    18 aa      2.95567        0.822645       -0.884455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39238175     iterations=    20 aa     0.683056        -2.30636       -0.598018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39238175     iterations=    10 aa    -0.868327        0.452346E-01     1.16550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21038788     iterations=    14 aa     0.819101E-01    -1.28724         1.51504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79771620     iterations=     8 aa     0.847270        -1.24059        -1.44787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75148899     iterations=    11 aa     -1.52229       -0.843119        -1.84456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75260860     iterations=     8 aa      1.66475       -0.717614       -0.351757E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50501151     iterations=    16 aa     0.705751       -0.752794       -0.181118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21038788     iterations=    10 aa      1.70984        -2.11889        -1.75648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67902956     iterations=    12 aa     -1.20188         1.62623       -0.871670E-01
guidesymopt> BEST orientation guidesym value     -20.81755625     for aa    -0.8037047736        -2.068785134        0.4054400633     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5269987     RMS=    0.7556681020E-02
guidesymcheck> mean and sd:         0.4083103256        0.3581112747 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4017938186        0.3576481125 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23363 E=    -120.227776340895     steps=   96 RMS= 0.55741E-02 Markov E=    -120.526998692002     t=     1429.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23364 E=    -120.549810689644     steps=   52 RMS= 0.65805E-02 Markov E=    -120.526998692002     t=     1429.4
guidesymopt> initial guidesym value for identity orientation=    -19.99058167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40640923    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88633766     iterations=    10 aa    -0.387501        -2.22924        0.615859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40640923     iterations=     8 aa     0.722238       -0.738140       -0.163019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99363556     iterations=     8 aa      1.64731       -0.969103        -1.01416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55485617     iterations=    10 aa      2.13963         1.65661        -1.69306    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08211074     iterations=    12 aa      1.78964        -2.67075       -0.254008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83954655     iterations=    11 aa    -0.668044E-01    -1.26831         2.12873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49698879     iterations=    11 aa     -1.02839        -2.51756        -1.11985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88027446     iterations=    24 aa     0.794161        -1.33126         1.10517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55485617     iterations=     6 aa      1.32744        0.544014         2.17590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55485617     iterations=     9 aa     -2.24200       -0.286543         1.18485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77886550     iterations=    17 aa     0.907992         1.30222         1.74728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95682123     iterations=    10 aa     0.162934       -0.126114        -1.90231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09666207     iterations=     9 aa      1.25335         1.06006        -1.42165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72047119     iterations=     9 aa    -0.856055       -0.554857         1.30778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70199896     iterations=     7 aa     -1.85423         1.15411        -2.10956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81491922     iterations=     8 aa      2.11199         1.53592       -0.434193    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88633766     iterations=     9 aa      1.46347        -2.16332         1.30227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49698879     iterations=    11 aa      1.59401        -1.71716       -0.175165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94214149     iterations=     9 aa      2.05125         2.09074       -0.766800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55485617     iterations=    12 aa     -2.23609       -0.228911         1.15860    
guidesymopt> BEST orientation guidesym value     -20.88633766     for aa      1.463466733        -2.163322323         1.302272807     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5498107     RMS=    0.6580529887E-02
guidesymcheck> mean and sd:         0.3967249260        0.3426827114 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5499423125        1.5499423125       -3.6580043025
guidesymcheck> mean and sd:         0.3906015658        0.3392539149 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5074741158        2.1583473532       -3.7632876852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23365 E=    -119.747485121774     steps=  131 RMS= 0.75989E-02 Markov E=    -120.549810689644     t=     1429.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23366 E=    -120.226025004053     steps=   90 RMS= 0.53823E-02 Markov E=    -120.549810689644     t=     1429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23367 E=    -120.463084369528     steps=   71 RMS= 0.76638E-02 Markov E=    -120.549810689644     t=     1429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23368 E=    -119.468477331703     steps=   85 RMS= 0.55788E-02 Markov E=    -120.549810689644     t=     1429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23369 E=    -120.892690233481     steps=  106 RMS= 0.53778E-02 Markov E=    -120.549810689644     t=     1429.7
guidesymopt> initial guidesym value for identity orientation=    -19.82664335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25021235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25021235     iterations=    18 aa    -0.227250E-01     1.04525         1.41917    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06447113     iterations=    12 aa     0.998178E-01     1.47276       -0.123524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31167676     iterations=    10 aa     -1.81842        0.839731        0.578487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59667979     iterations=     6 aa     -1.10769        0.647755         1.34040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33606043     iterations=    14 aa      2.43513        0.347977        0.770941    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25021235     iterations=    15 aa      1.87120        -2.00145         1.40711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79898574     iterations=     8 aa    -0.602268         2.54180         1.48736    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30552350     iterations=    27 aa      1.15788       -0.390289E-01     1.15284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06447113     iterations=    11 aa      1.39608        -1.19431         1.25910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71671463     iterations=    23 aa    -0.200247        -1.67168         2.05001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01073363     iterations=    10 aa     -1.05163       -0.751162         1.84794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25021235     iterations=     9 aa      1.06115       -0.934623        -2.74602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10731957     iterations=    16 aa      1.82458         2.33104       -0.272537E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94697470     iterations=    14 aa     -1.33929       -0.261020        0.492859    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33606043     iterations=    12 aa      2.39408        0.850846        0.933335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33606043     iterations=    15 aa    -0.843143       -0.779994         2.59721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33606043     iterations=    11 aa      2.32916         1.14896         1.01876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06447113     iterations=     7 aa    -0.303042         1.45175        0.320108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31167676     iterations=    20 aa     0.955680         2.06136        -1.38156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73651431     iterations=    12 aa     0.323609        0.100736       -0.342695    
guidesymopt> BEST orientation guidesym value     -21.25021235     for aa      1.871196025        -2.001448338         1.407113996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8926902     RMS=    0.5377800498E-02
guidesymcheck> mean and sd:         0.3374988194        0.3234712128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3869855842        1.3869855842       -3.6636386795
guidesymcheck> mean and sd:         0.3412346758        0.3270449426 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23370 E=    -120.509206770257     steps=   93 RMS= 0.73753E-02 Markov E=    -120.892690233481     t=     1429.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23371 E=    -119.845862480470     steps=  102 RMS= 0.74037E-02 Markov E=    -120.892690233481     t=     1429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23372 E=    -120.544251720155     steps=   95 RMS= 0.79182E-02 Markov E=    -120.892690233481     t=     1429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23373 E=    -119.868386851470     steps=  144 RMS= 0.75927E-02 Markov E=    -120.892690233481     t=     1430.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23374 E=    -120.259841946083     steps=   77 RMS= 0.74521E-02 Markov E=    -120.892690233481     t=     1430.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23375 E=    -120.492210639612     steps=  165 RMS= 0.63731E-02 Markov E=    -120.892690233481     t=     1430.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23376 E=    -120.853970267214     steps=  100 RMS= 0.78610E-02 Markov E=    -120.892690233481     t=     1430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23377 E=    -120.891921094389     steps=   61 RMS= 0.78497E-02 Markov E=    -120.892690233481     t=     1430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23378 E=    -120.840726751807     steps=   63 RMS= 0.42774E-02 Markov E=    -120.891921094389     t=     1430.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23379 E=    -119.447990943915     steps=   79 RMS= 0.76944E-02 Markov E=    -120.891921094389     t=     1430.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23380 E=    -120.840497210917     steps=  114 RMS= 0.59083E-02 Markov E=    -120.891921094389     t=     1430.4
guidesymopt> initial guidesym value for identity orientation=    -19.90536034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41051383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37166605     iterations=    12 aa    -0.195962        0.872714        -1.30688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01718957     iterations=    11 aa     0.735604        0.102793         2.20549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80327427     iterations=     6 aa      1.83001        0.336270       -0.852650E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41051383     iterations=     9 aa     0.280630E-01     1.16470         2.14027    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27703703     iterations=    14 aa     -1.02750        -1.95328        0.313045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37166605     iterations=    13 aa    -0.809749       -0.892235         2.73544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21122663     iterations=    12 aa    -0.768466         1.02557        0.103186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60253884     iterations=     8 aa      1.70993        0.723050E-01    -1.41024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10202050     iterations=     7 aa     0.615993         2.87337        0.717717E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47296249     iterations=    15 aa    -0.601369        -1.31372        -1.92243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11043323     iterations=     8 aa      2.40015       -0.518041E-01   -0.675576    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27703703     iterations=    12 aa      2.00693        -1.93620         1.43773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37166605     iterations=    14 aa    -0.809162        0.242622        0.682177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11043323     iterations=    12 aa    -0.406009       -0.766312        0.800001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03772230     iterations=    14 aa    -0.519387         1.40142        0.595873    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27703703     iterations=    12 aa     -2.17545         1.57778        -1.37283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01718957     iterations=    12 aa      1.11038         2.49238       -0.696933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10202050     iterations=     8 aa     -1.96189         2.32579        0.289458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84142600     iterations=    19 aa     -1.15519        0.745335         2.11380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47296249     iterations=    17 aa     -2.03426        0.368942        0.901098    
guidesymopt> BEST orientation guidesym value     -21.27703703     for aa     -1.027497239        -1.953278299        0.3130452841     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8404972     RMS=    0.5908305104E-02
guidesymcheck> mean and sd:         0.3472726908        0.3577041112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4761781914        1.4761781914       -3.6708105097
guidesymcheck> mean and sd:         0.3564776080        0.3645177585 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23381 E=    -120.838124326308     steps=   60 RMS= 0.79888E-02 Markov E=    -120.840497210917     t=     1430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23382 E=    -119.550013112048     steps=   82 RMS= 0.61344E-02 Markov E=    -120.838124326308     t=     1430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23383 E=    -120.434586837691     steps=   79 RMS= 0.70429E-02 Markov E=    -120.838124326308     t=     1430.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23384 E=    -120.020682727190     steps=  146 RMS= 0.77974E-02 Markov E=    -120.838124326308     t=     1430.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23385 E=    -120.648351984047     steps=  128 RMS= 0.76966E-02 Markov E=    -120.838124326308     t=     1430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23386 E=    -120.650797951545     steps=   77 RMS= 0.79733E-02 Markov E=    -120.838124326308     t=     1430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23387 E=    -119.957635287190     steps=  169 RMS= 0.78010E-02 Markov E=    -120.838124326308     t=     1430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23388 E=    -120.387044702761     steps=  116 RMS= 0.75303E-02 Markov E=    -120.838124326308     t=     1430.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23389 E=    -119.924122294954     steps=   95 RMS= 0.74841E-02 Markov E=    -120.838124326308     t=     1431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23390 E=    -120.933073035219     steps=   95 RMS= 0.76704E-02 Markov E=    -120.838124326308     t=     1431.0
guidesymopt> initial guidesym value for identity orientation=    -19.90215327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57043291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44036268     iterations=    18 aa      2.37097        0.708476        0.904109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16746740     iterations=    11 aa     0.389572         1.38116        -1.40696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96771499     iterations=    17 aa    -0.156239        0.399114         2.85646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46733017     iterations=    11 aa     0.512596         2.14304        -1.18401    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.57043291     iterations=    10 aa     -1.35232        -1.70175        0.104806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02373001     iterations=    13 aa      2.68210        0.537071       -0.486985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02282323     iterations=     9 aa     0.806958       -0.628537E-01     1.10187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44036268     iterations=    26 aa     0.976024E-01     1.01720        -1.91673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44036268     iterations=    13 aa    -0.419907        0.780071       -0.829934    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.57043291     iterations=    13 aa     -2.22555       -0.404812       -0.700002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19396093     iterations=    12 aa     -2.68328        -1.92952        0.950340E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59952801     iterations=    12 aa     0.776364        0.544707        0.338875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44036268     iterations=    28 aa      2.30610         1.06470         1.01793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03226680     iterations=    16 aa      1.66229        0.827310        0.781251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16301925     iterations=     9 aa     0.709633         1.36335       -0.743558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04283291     iterations=    10 aa      1.76106         2.21740       -0.680477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19396093     iterations=    18 aa     0.803428        -3.14695       -0.215742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03226680     iterations=    10 aa    -0.607141        -1.63855         2.09577    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.57043291     iterations=    15 aa    -0.865546        -2.02362        0.407368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60807790     iterations=    11 aa      1.07707       -0.264544         2.07740    
guidesymopt> BEST orientation guidesym value     -21.57043291     for aa     -1.352317711        -1.701749933        0.1048059516     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9330730     RMS=    0.7670412992E-02
guidesymcheck> mean and sd:         0.3226495809        0.3353312578 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3211679704        0.3269847912 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23391 E=    -119.571727063191     steps=   78 RMS= 0.79259E-02 Markov E=    -120.933073035219     t=     1431.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23392 E=    -120.072186168787     steps=   92 RMS= 0.71287E-02 Markov E=    -120.933073035219     t=     1431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23393 E=    -118.661503736129     steps=   68 RMS= 0.72791E-02 Markov E=    -120.933073035219     t=     1431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23394 E=    -120.204977878497     steps=   72 RMS= 0.72107E-02 Markov E=    -120.933073035219     t=     1431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23395 E=    -120.465729501681     steps=   58 RMS= 0.44799E-02 Markov E=    -120.933073035219     t=     1431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23396 E=    -120.221009537698     steps=   78 RMS= 0.71225E-02 Markov E=    -120.933073035219     t=     1431.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23397 E=    -120.331340528151     steps=  179 RMS= 0.77469E-02 Markov E=    -120.933073035219     t=     1431.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23398 E=    -119.981284139856     steps=   82 RMS= 0.73883E-02 Markov E=    -120.933073035219     t=     1431.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23399 E=    -119.822216341447     steps=   76 RMS= 0.51528E-02 Markov E=    -120.933073035219     t=     1431.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23400 E=    -120.933797386029     steps=   79 RMS= 0.78806E-02 Markov E=    -120.933073035219     t=     1431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23401 E=    -120.796599183362     steps=  111 RMS= 0.69100E-02 Markov E=    -120.933797386029     t=     1431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23402 E=    -120.206702069968     steps=  116 RMS= 0.55548E-02 Markov E=    -120.933797386029     t=     1431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23403 E=    -120.938846441680     steps=   76 RMS= 0.42908E-02 Markov E=    -120.933797386029     t=     1431.8
guidesymopt> initial guidesym value for identity orientation=    -19.91737132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55607203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49449055     iterations=    18 aa     0.110589        -1.23597        -1.11578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49449055     iterations=     9 aa     0.902203       -0.746760        0.273283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06846778     iterations=    11 aa     0.127095       -0.508299       -0.408927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03953156     iterations=    12 aa    -0.569771         1.27230        -1.40829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06846778     iterations=     8 aa     0.673929        0.870401E-01     2.41904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08245885     iterations=    11 aa    -0.576882       -0.823050E-01    -1.64402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25054050     iterations=    17 aa      2.38168        -2.05888       -0.279238    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.55607203     iterations=    16 aa     -2.20105       -0.469913       -0.674640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94985118     iterations=    15 aa     0.315388         1.19476       -0.415368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49449055     iterations=    11 aa      1.35767        0.788034         2.33112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94985118     iterations=    15 aa     -1.08535        0.870178         1.56821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04036162     iterations=    12 aa     0.376285        0.714901       -0.834599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18198387     iterations=    17 aa    -0.271134         1.48004        0.312460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06341461     iterations=     8 aa    -0.167849       -0.881696         1.50749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23994871     iterations=    17 aa     0.903435        -1.61760       -0.765605E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25577342     iterations=     8 aa     -1.17789        0.311046        -2.17672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94985118     iterations=    12 aa    -0.552271         1.13984        0.817394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48954682     iterations=    10 aa      2.26791       -0.502229        0.429528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08245885     iterations=     9 aa     -1.17320         2.54463        0.631116    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.55607203     iterations=     9 aa    -0.654161E-01    -2.28974        0.808921    
guidesymopt> BEST orientation guidesym value     -21.55607203     for aa     -1.892287649         2.130783723        -1.503319624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9388464     RMS=    0.4290799112E-02
guidesymcheck> mean and sd:         0.3231769293        0.3330157386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4043021270        1.4043021270       -3.7460201971
guidesymcheck> mean and sd:         0.3245435643        0.3302220859 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23404 E=    -120.249723315912     steps=  154 RMS= 0.62544E-02 Markov E=    -120.938846441680     t=     1431.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23405 E=    -120.457147868155     steps=   83 RMS= 0.78794E-02 Markov E=    -120.938846441680     t=     1431.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23406 E=    -120.150136901134     steps=   79 RMS= 0.74812E-02 Markov E=    -120.938846441680     t=     1432.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23407 E=    -120.032404049160     steps=   84 RMS= 0.77721E-02 Markov E=    -120.938846441680     t=     1432.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23408 E=    -120.912192022270     steps=   87 RMS= 0.53636E-02 Markov E=    -120.938846441680     t=     1432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23409 E=    -119.271561548341     steps=  103 RMS= 0.71966E-02 Markov E=    -120.938846441680     t=     1432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23410 E=    -119.758828598394     steps=  184 RMS= 0.67636E-02 Markov E=    -120.938846441680     t=     1432.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23411 E=    -120.058617322838     steps=   78 RMS= 0.78322E-02 Markov E=    -120.938846441680     t=     1432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23412 E=    -121.001365672621     steps=  102 RMS= 0.49902E-02 Markov E=    -120.938846441680     t=     1432.3
guidesymopt> initial guidesym value for identity orientation=    -19.89741334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40025129    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41207615     iterations=    11 aa     0.272794        -2.36079        0.951571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18201743     iterations=    13 aa     0.297278        -1.03864         2.38802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29509468     iterations=    10 aa     -1.13313        -2.47879        -1.17953    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41207615     iterations=    16 aa     -2.28575         1.19408        -1.26793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17401167     iterations=    11 aa    -0.697307E-01     2.57644       -0.622204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34488724     iterations=    15 aa     0.361327         1.26945        -2.35997    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41207615     iterations=    12 aa     0.326796        -2.36366        0.972385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51786643     iterations=    10 aa     0.857990       -0.775041        0.219998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40025129     iterations=    13 aa    -0.496615         1.18792       -0.312132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51786643     iterations=    21 aa    -0.718794E-01    -1.26089        -1.35003    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.41207615     iterations=    13 aa      1.05549       -0.238934E-01    -1.49535    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29750646     iterations=    16 aa     0.569488        -1.05544         2.03362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01485246     iterations=    10 aa      1.32834       -0.214460        0.209708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29509468     iterations=     9 aa    -0.914607       -0.428027         2.01115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97519045     iterations=    13 aa     -2.85621        -1.37264       -0.296211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51786643     iterations=     8 aa     -1.62253         1.17050        0.301537    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41207615     iterations=     7 aa     0.346801        0.911954        0.764216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01485246     iterations=    12 aa    -0.707379         1.87651        -1.27322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86230677     iterations=     6 aa     0.492677        -1.85451         1.43205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19801840     iterations=     8 aa     -2.89092       -0.442774       -0.426419E-01
guidesymopt> BEST orientation guidesym value     -21.41207615     for aa     0.3468014709        0.9119537122        0.7642159861     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0013657     RMS=    0.4990246816E-02
guidesymcheck> mean and sd:         0.3276484920        0.3212681924 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3495279816        0.3604796508 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23413 E=    -120.089665155578     steps=  115 RMS= 0.77108E-02 Markov E=    -121.001365672621     t=     1432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23414 E=    -119.141664920424     steps=  122 RMS= 0.56224E-02 Markov E=    -121.001365672621     t=     1432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23415 E=    -121.000449708428     steps=   52 RMS= 0.75816E-02 Markov E=    -121.001365672621     t=     1432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23416 E=    -119.630852785419     steps=   90 RMS= 0.72755E-02 Markov E=    -121.000449708428     t=     1432.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23417 E=    -119.639258433781     steps=  151 RMS= 0.72973E-02 Markov E=    -121.000449708428     t=     1432.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23418 E=    -121.029635517751     steps=   59 RMS= 0.71871E-02 Markov E=    -121.000449708428     t=     1432.7
guidesymopt> initial guidesym value for identity orientation=    -19.88191898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35255107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21801033     iterations=    16 aa     0.399992       -0.377712        0.964960    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39224494     iterations=    18 aa      1.77458        -1.52733       -0.666570E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.46875724     iterations=    15 aa    -0.275206         1.09332         1.85722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32442735     iterations=    11 aa     -1.02078         1.20575         1.15858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32442735     iterations=    15 aa      2.07326        0.228118E-01    -2.29930    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46875724     iterations=    19 aa     0.129014         1.01089         1.18582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32442735     iterations=     8 aa      1.92471        0.297618        -2.12853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35255107     iterations=    18 aa     0.337664         1.35758        -1.38588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11996971     iterations=     8 aa     0.136608        0.172807         1.12846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08290443     iterations=    10 aa    -0.920426        0.575931         2.36671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96263176     iterations=    11 aa    -0.125263         2.15268        -1.72673    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39224494     iterations=    12 aa      1.66972         2.39256         1.23492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93003733     iterations=     7 aa      1.75155         2.01545        0.261696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39224494     iterations=    15 aa    -0.441503        0.688303       -0.674904    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.46875724     iterations=     7 aa     0.669574        -2.35229         1.09642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35255107     iterations=    16 aa      1.95281       -0.482143         1.01533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89640209     iterations=    12 aa     -1.16453        0.877219        -1.00014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32442735     iterations=    11 aa      1.93050       -0.708280         1.75220    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.46875724     iterations=    10 aa     0.210823        0.980181         1.03101    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46875724     iterations=    10 aa     0.315823        0.932398        0.821010    
guidesymopt> BEST orientation guidesym value     -21.46875724     for aa     0.6695740534        -2.352287529         1.096418800     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0296355     RMS=    0.7187128518E-02
guidesymcheck> mean and sd:         0.3307780795        0.3154296366 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3211059706        0.3006680430 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23419 E=    -119.729448279343     steps=   66 RMS= 0.58939E-02 Markov E=    -121.029635517751     t=     1432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23420 E=    -120.737934325458     steps=   76 RMS= 0.59196E-02 Markov E=    -121.029635517751     t=     1432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23421 E=    -120.972529295012     steps=   68 RMS= 0.78825E-02 Markov E=    -121.029635517751     t=     1432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23422 E=    -120.970783623233     steps=   78 RMS= 0.68909E-02 Markov E=    -121.029635517751     t=     1432.9
guidesymopt> initial guidesym value for identity orientation=    -19.94105079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27131764    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18059973     iterations=    21 aa      1.66451         2.32989       -0.982693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94473128     iterations=     7 aa      1.89752         2.24693       -0.100318    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40073208     iterations=    14 aa    -0.491204        -1.29733        -1.93969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94381032     iterations=    16 aa    -0.638456E-01    -1.51528         2.24932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17781650     iterations=    10 aa    -0.822072        0.164946        -2.75963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88724322     iterations=    10 aa     0.893798E-01    -1.00531        0.468031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97535667     iterations=     9 aa    -0.461646         2.19107       -0.275459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07523263     iterations=    10 aa     -1.72310         2.53736       -0.319706    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.40073208     iterations=    10 aa     -2.02071        0.486023        0.732464    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.36451680     iterations=    38 aa      1.88819        -2.00916         1.42263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26276123     iterations=     9 aa      1.14853         1.22036        -2.17428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88724322     iterations=     7 aa      1.35552       -0.398263         2.57085    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36451680     iterations=    16 aa     0.489143        0.828479        0.443813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95733045     iterations=    17 aa    -0.975980E-01    0.552815E-01    0.517745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07523263     iterations=     9 aa     0.221317       -0.300931E-01   -0.915454    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36451680     iterations=    19 aa     0.205568        0.981770         1.04398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17180818     iterations=    10 aa     0.498283E-01     1.47010        0.240395E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32739458     iterations=    13 aa      2.00612       -0.699800        0.189263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97535667     iterations=    11 aa      1.69953         1.90715        -1.16880    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36451680     iterations=    12 aa     0.429746        0.867679        0.579120    
guidesymopt> BEST orientation guidesym value     -21.36451680     for aa      1.888194032        -2.009159302         1.422632534     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9707836     RMS=    0.6890935391E-02
guidesymcheck> mean and sd:         0.3726788308        0.3875630294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3606336511        0.3770570136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6968234032        3.2241790241       -2.8106890102
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23423 E=    -118.717967950922     steps=  104 RMS= 0.79362E-02 Markov E=    -120.970783623233     t=     1433.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23424 E=    -120.779461182701     steps=  201 RMS= 0.63779E-02 Markov E=    -120.970783623233     t=     1433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23425 E=    -120.417849528939     steps=   69 RMS= 0.66026E-02 Markov E=    -120.970783623233     t=     1433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23426 E=    -119.253270386352     steps=   96 RMS= 0.68557E-02 Markov E=    -120.970783623233     t=     1433.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23427 E=    -121.001096784960     steps=   86 RMS= 0.68557E-02 Markov E=    -120.970783623233     t=     1433.2
guidesymopt> initial guidesym value for identity orientation=    -19.89840303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27674117    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23904462     iterations=    10 aa      2.03409        0.853447       -0.624255    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27674117     iterations=    15 aa     -1.56143       -0.262552         1.92503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23904462     iterations=     7 aa      2.13663        0.652067       -0.734841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99841683     iterations=     8 aa     0.851979        -1.16585        -1.10378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89280881     iterations=     8 aa      1.14487        -1.27956        -1.49931    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41958023     iterations=    11 aa    -0.408325E-01    -2.32683        0.820483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23904462     iterations=    12 aa    -0.314097       -0.969589        0.581175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98997760     iterations=     8 aa      1.25376         2.62593       -0.615144E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25618918     iterations=    10 aa      1.27616        -1.28813         2.55351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16531210     iterations=    10 aa      2.87432        0.385926        0.967550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43448375     iterations=    10 aa    -0.298229         2.05603       -0.722826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75332302     iterations=     6 aa      1.54673        -1.43647        -2.06792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26221487     iterations=    12 aa     0.718416        0.555130E-01     2.57915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16531210     iterations=    14 aa    -0.215728        0.613034        0.139601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88911576     iterations=    11 aa    -0.801577       -0.706340        -1.19934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16205500     iterations=     8 aa      2.07403       -0.531082E-01    -2.33835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27674117     iterations=    19 aa     -1.04360        0.799066        0.581164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26221487     iterations=    11 aa     -2.75688        0.533560        0.665476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16205500     iterations=     8 aa      2.11230       -0.505602         1.88898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79513686     iterations=    10 aa    -0.501307        -1.71538         2.11106    
guidesymopt> BEST orientation guidesym value     -21.41958023     for aa    -0.4083254091E-01    -2.326834845        0.8204825039     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0010968     RMS=    0.6855653692E-02
guidesymcheck> mean and sd:         0.3517822175        0.3611890343 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5184911816        1.5184911816       -3.5640657731
guidesymcheck> mean and sd:         0.3320105650        0.3320233887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4182198002        2.9367109818       -3.5640657731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23428 E=    -120.093634717575     steps=   93 RMS= 0.57710E-02 Markov E=    -121.001096784960     t=     1433.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23429 E=    -120.571454001541     steps=  135 RMS= 0.52697E-02 Markov E=    -121.001096784960     t=     1433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23430 E=    -120.163589351672     steps=   80 RMS= 0.78186E-02 Markov E=    -121.001096784960     t=     1433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23431 E=    -121.091173599404     steps=  197 RMS= 0.55274E-02 Markov E=    -121.001096784960     t=     1433.6
guidesymopt> initial guidesym value for identity orientation=    -19.69987898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75375266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.81374728     iterations=    14 aa    -0.271398        -2.39929       -0.145211    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.89622847     iterations=     9 aa     0.291899        -1.27099         2.47863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75375266     iterations=    10 aa     -2.29309         1.83860       -0.354912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79864368     iterations=    15 aa      1.28535       -0.137816         1.29935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69124081     iterations=     6 aa      1.19172       -0.551912        0.146049    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.89622847     iterations=    11 aa    -0.892851       -0.335911       -0.106998    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88941562     iterations=     8 aa     0.290566       -0.566189       -0.360308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73284368     iterations=     9 aa    -0.103189        0.642399        -1.77001    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.75536570     iterations=    12 aa     -1.88295        -1.11811       -0.294485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75989280     iterations=     9 aa     0.105523        -1.01751        -1.65544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.34520191     iterations=     8 aa    -0.475576        0.315720        -1.18904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87078370     iterations=    13 aa    -0.220037         1.66887         1.39131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85462028     iterations=     7 aa     -2.19287        0.286910        -1.90750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79774801     iterations=     9 aa      2.07366        -1.69302        -1.34209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.43939849     iterations=    11 aa      1.33130         1.73962         1.89822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88941562     iterations=    11 aa     0.492571       -0.405304        0.428394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87047229     iterations=     6 aa    -0.367421       -0.114043        -2.10513    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.75536570     iterations=     8 aa      1.12274       -0.436607        -2.10904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88941562     iterations=     6 aa     0.637476       -0.208098         1.14745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60566675     iterations=     8 aa     -1.30712        0.574729       -0.674918    
guidesymopt> BEST orientation guidesym value     -21.75536570     for aa     -1.882950504        -1.118111184       -0.2944847016     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0911736     RMS=    0.5527374476E-02
guidesymcheck> mean and sd:         0.2630919679        0.3457549858 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      38        1.3476882346        1.3476882346       -2.5555249980
      33        1.3837173700        1.3837173700       -3.3671974198
      43        1.4689712756        1.4689712756       -3.6346040454
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23432 E=     -119.2887548847 steps=   78 RMS= 0.71276E-02                               t=     1433.6
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23433 E=     -120.7522715309 steps=   92 RMS= 0.53761E-02                               t=     1433.7
guidesymcheck> mean and sd:         0.2536350352        0.3234862477 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.2475781899        2.4696376888       -3.6085611528
      38        1.2772845272        2.6249727619       -2.6534856242
      51        1.4473597591        1.6287083087       -3.1533077834
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23434 E=     -120.3884716575 steps=   84 RMS= 0.78677E-02                               t=     1433.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23435 E=     -120.3882123835 steps=   93 RMS= 0.78967E-02                               t=     1433.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23436 E=    -120.389063136913     steps=   77 RMS= 0.74652E-02 Markov E=    -121.091173599404     t=     1433.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23437 E=    -120.209260177652     steps=   66 RMS= 0.68818E-02 Markov E=    -121.091173599404     t=     1433.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23438 E=    -119.647998637423     steps=   91 RMS= 0.61267E-02 Markov E=    -121.091173599404     t=     1433.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23439 E=    -121.067897485736     steps=  133 RMS= 0.63012E-02 Markov E=    -121.091173599404     t=     1434.0
guidesymopt> initial guidesym value for identity orientation=    -19.84559675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13894553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93600900     iterations=     6 aa     0.937926        -1.54439        -2.10076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10453453     iterations=    32 aa      2.55031        0.862958       -0.567608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.53709674     iterations=    12 aa     -2.32457        0.828979        -1.17236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10505097     iterations=    13 aa     0.803861        0.126838         2.26747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12590578     iterations=    15 aa    -0.758042E-01    -1.21026         2.06984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32152983     iterations=    11 aa      2.13854         1.70439        -1.76493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12590578     iterations=     8 aa      2.12320       -0.854508       -0.827709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17635641     iterations=    19 aa     -1.69664        0.940994         1.01497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09069769     iterations=    15 aa    -0.774136        0.508872       -0.950277E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10453453     iterations=     9 aa     0.526345       -0.515982         2.38227    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.53709674     iterations=    11 aa    -0.454335         1.12670         2.12546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01845452     iterations=    11 aa     -2.61652         1.25716       -0.103299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32797098     iterations=    11 aa    -0.132856         1.33036       -0.896259    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.53709674     iterations=     7 aa    -0.851720        -2.03518        0.449900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25057960     iterations=    19 aa     -2.15423         1.00774       -0.784163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10453453     iterations=    18 aa    -0.333851       -0.463538       -0.363285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10505097     iterations=    11 aa     0.481073         2.55887       -0.576642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12590578     iterations=     7 aa      2.19128       -0.129629E-01   -0.420212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98580557     iterations=     7 aa     0.297098        0.483893         1.14179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12590578     iterations=    19 aa    -0.825595       -0.543473        0.405342    
guidesymopt> BEST orientation guidesym value     -22.53709674     for aa    -0.8517201853        -2.035177389        0.4499004066     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0678975     RMS=    0.6301156639E-02
guidesymcheck> mean and sd:         0.1831169262        0.2904343288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.1811414816        1.1811414816       -3.5294271200
guidesymcheck> mean and sd:         0.1873734796        0.3137841796 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.1685111210        2.3496526025       -3.5294271200
      17        1.2553768848        1.9968306500       -3.4388235934
      15        1.3140428668        1.3486186050       -3.4802261330
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23440 E=     -120.9752083919 steps=   85 RMS= 0.72998E-02                               t=     1434.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23441 E=     -120.5996222553 steps=   62 RMS= 0.65961E-02                               t=     1434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23442 E=    -120.873721475162     steps=  108 RMS= 0.77739E-02 Markov E=    -121.067897485736     t=     1434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23443 E=    -120.648466375681     steps=   97 RMS= 0.72706E-02 Markov E=    -121.067897485736     t=     1434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23444 E=    -119.953935659010     steps=   68 RMS= 0.76302E-02 Markov E=    -121.067897485736     t=     1434.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23445 E=    -121.342057198233     steps=   95 RMS= 0.74896E-02 Markov E=    -121.067897485736     t=     1434.3
guidesymopt> initial guidesym value for identity orientation=    -19.74952467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.03877737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11578766     iterations=    10 aa      1.95009        -1.23039       -0.177015E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18194149     iterations=     7 aa      1.35527        0.424136         1.94467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11578766     iterations=    16 aa      1.29732        -1.95694       -0.443945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77147045     iterations=    19 aa     -1.08537        -1.27593        0.610360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23361185     iterations=     7 aa      1.79307        -1.74690        0.624989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01411749     iterations=    10 aa      1.82382         2.66270         1.04141    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.03877737     iterations=    17 aa     -1.11451        -1.90154        0.298450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03891023     iterations=     7 aa     0.886237        -1.97645       -0.196484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00599958     iterations=     7 aa    -0.852096       -0.552433        -2.87965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23361185     iterations=    16 aa    -0.349827        0.672315        0.724457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83421891     iterations=    11 aa     -1.58305       -0.611443       -0.714605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23361185     iterations=     6 aa      2.84782       -0.670187E-01     1.09722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77147045     iterations=     7 aa    -0.968658E-01     1.81570         1.78487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85560522     iterations=    11 aa     0.851887         1.05420        -1.47397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00599958     iterations=     7 aa     0.593843       -0.376205        0.917327    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.03877737     iterations=    14 aa     -1.14794        -1.87906        0.278076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84078667     iterations=    14 aa    -0.968978         2.82118       -0.973268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97100340     iterations=     9 aa     -1.18733         2.81717       -0.254125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23361185     iterations=     7 aa    -0.474129        0.617278         1.05725    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.03877737     iterations=    17 aa     0.332798        0.926288        0.829957    
guidesymopt> BEST orientation guidesym value     -22.03877737     for aa     -1.147944181        -1.879063269        0.2780755931     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3420572     RMS=    0.7489580437E-02
guidesymcheck> mean and sd:         0.2208860537        0.2643999537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.2216031005        1.2216031005       -3.3003116186
guidesymcheck> mean and sd:         0.2191187482        0.2537529567 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.0332383531        1.6043928526       -3.1482737238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23446 E=    -120.331042385203     steps=   94 RMS= 0.70625E-02 Markov E=    -121.342057198233     t=     1434.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23447 E=    -119.413600228506     steps=  113 RMS= 0.63057E-02 Markov E=    -121.342057198233     t=     1434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23448 E=    -120.888009805041     steps=  112 RMS= 0.43952E-02 Markov E=    -121.342057198233     t=     1434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23449 E=    -121.437478569035     steps=   71 RMS= 0.71119E-02 Markov E=    -121.342057198233     t=     1434.6
guidesymopt> initial guidesym value for identity orientation=    -19.73941349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18374180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87566591     iterations=    13 aa    -0.321094       -0.635537        0.507799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88980209     iterations=    20 aa     -1.27444        0.780537        -1.26052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88041188     iterations=     7 aa      1.16382        -1.14273         1.17394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87284366     iterations=    12 aa     -1.85541        0.578987        -1.65426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00236415     iterations=     7 aa     -1.17258       -0.206368         2.05507    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.99711072     iterations=    18 aa      1.07860       -0.703849        -2.43235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88980209     iterations=    13 aa     -1.26646       -0.549395        0.327827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18374180     iterations=    12 aa    -0.898328        -1.26395        -2.29339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15443814     iterations=    12 aa     -1.37362        0.112150         1.49244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80909553     iterations=    10 aa    -0.137922        0.376533E-01     2.49235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84014871     iterations=    18 aa    -0.928591       -0.722323       -0.132928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15443814     iterations=    11 aa      1.63352        -1.05662        0.505492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88980209     iterations=    11 aa     -1.38545        0.147297       -0.533924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18374180     iterations=    11 aa     -2.13453        -1.16904         1.56296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04819562     iterations=     8 aa     -1.04858       -0.138324         2.93686    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.99711072     iterations=    19 aa     0.862856E-01     1.03063         1.31073    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.99711072     iterations=    18 aa     0.318856        0.934630        0.863490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63179590     iterations=     6 aa      1.95497        0.850990        -1.02459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15430750     iterations=     8 aa    -0.993775         1.52876       -0.359970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15443814     iterations=    12 aa    -0.186363         1.25704       -0.819394    
guidesymopt> BEST orientation guidesym value     -21.99711072     for aa      1.078596603       -0.7038487903        -2.432352819     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4374786     RMS=    0.7111924385E-02
guidesymcheck> mean and sd:         0.2110729452        0.2261755456 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        0.9787022350        0.9787022350       -3.1432838467
guidesymcheck> mean and sd:         0.2193272863        0.2477284859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.1797464046        1.9374852195       -3.2815351014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23450 E=    -121.438009994120     steps=   63 RMS= 0.79876E-02 Markov E=    -121.437478569035     t=     1434.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23451 E=    -121.338547975665     steps=   81 RMS= 0.76603E-02 Markov E=    -121.438009994120     t=     1434.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23452 E=    -120.653122152014     steps=   74 RMS= 0.61585E-02 Markov E=    -121.438009994120     t=     1434.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23453 E=    -121.441226495607     steps=   61 RMS= 0.72001E-02 Markov E=    -121.438009994120     t=     1434.8
guidesymopt> initial guidesym value for identity orientation=    -19.73653097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19098157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83159558     iterations=    12 aa    -0.845218        -1.50013        0.890855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87120911     iterations=    10 aa    -0.783860        0.341946        -2.28991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03671824     iterations=    15 aa      1.29486        0.352796         1.34575    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19098157     iterations=     9 aa     0.970534       -0.667404        0.425660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03671824     iterations=    11 aa     -1.50272         1.20062       -0.214228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03412069     iterations=    17 aa      2.21682        -1.18409        0.407773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97834070     iterations=     6 aa     -1.19050       -0.209436        0.912716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85043912     iterations=     9 aa    -0.393406        -3.10452        0.369060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84780853     iterations=     8 aa     0.967946        -1.35889        -2.13951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88715336     iterations=     8 aa     -1.13984        -2.32080        0.651335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17379637     iterations=     9 aa    -0.994894         1.09681         1.37262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00074735     iterations=    14 aa      1.06153        0.704877        -1.56494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88534896     iterations=    10 aa     0.751107         2.03483        0.264725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15374251     iterations=    16 aa    -0.303534        0.836477        -1.27583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83159558     iterations=     8 aa    -0.241414        -1.85164         1.43577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88534896     iterations=    17 aa     0.679935        -1.02243         2.10820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15374251     iterations=    17 aa    -0.349452        -2.59366        -1.05223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10948906     iterations=    10 aa      2.52929        0.890661       -0.686042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00741745     iterations=    12 aa     0.804668         2.53530       -0.722187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88725779     iterations=     8 aa     -1.70090       -0.150976         2.47288    
guidesymopt> BEST orientation guidesym value     -20.19098157     for aa      1.364662880        0.3878495844         1.933409283     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4412265     RMS=    0.7200131652E-02
guidesymcheck> mean and sd:         0.5145846421        0.3626153824 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5203254347        0.3715878678 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23454 E=    -120.236279661152     steps=   88 RMS= 0.77634E-02 Markov E=    -121.441226495607     t=     1434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23455 E=    -121.428194899738     steps=   64 RMS= 0.73934E-02 Markov E=    -121.441226495607     t=     1434.9
guidesymopt> initial guidesym value for identity orientation=    -19.71666081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83628248    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01433712     iterations=    13 aa     0.304345         2.24478        -1.46615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.94844668     iterations=    14 aa     -1.81270         2.22476        -1.46888    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81590765     iterations=    12 aa     0.656178E-01   -0.214281        0.202965E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09193341     iterations=    17 aa      1.82329       -0.784036        0.707940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83628248     iterations=     6 aa     0.460119        -1.80815         1.47041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83628248     iterations=    12 aa     -1.57299         1.82777        -2.25247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84786026     iterations=    12 aa     0.399361        -2.32446         1.71050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14781020     iterations=     9 aa     -1.08085        -1.49135        -2.33226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07159740     iterations=     8 aa     -2.86440        0.897906        0.986790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07159740     iterations=     9 aa     0.504248       -0.575717         2.02132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94177527     iterations=    11 aa    -0.170935         2.49846       -0.308528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13591327     iterations=    17 aa      1.09399        -2.10406       -0.549458    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.94844668     iterations=    12 aa      1.02191        0.801450E-01    -1.27798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89441902     iterations=     8 aa      1.52693         1.47342        0.419058E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.94844668     iterations=    16 aa     -2.22396         1.37204        -1.30311    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.94844668     iterations=    20 aa      1.02957        0.543846E-01    -1.32425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78219044     iterations=    16 aa      2.35376        -2.11544        0.296471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95147877     iterations=    20 aa      1.93430         2.10182       -0.944146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83418403     iterations=     9 aa     0.191513        0.231880         2.15112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83418403     iterations=    13 aa     0.620833E-01    0.391082         3.20483    
guidesymopt> BEST orientation guidesym value     -21.94844668     for aa     -2.223963316         1.372038035        -1.303106124     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4281949     RMS=    0.7393429498E-02
guidesymcheck> mean and sd:         0.2211603497        0.2450270538 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1506637056        1.1506637056       -3.2458151600
guidesymcheck> mean and sd:         0.2148906728        0.2244286683 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23456 E=    -120.200786110140     steps=   88 RMS= 0.66781E-02 Markov E=    -121.428194899738     t=     1435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23457 E=    -120.886325320192     steps=   82 RMS= 0.76478E-02 Markov E=    -121.428194899738     t=     1435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23458 E=    -120.098232878944     steps=   97 RMS= 0.60604E-02 Markov E=    -121.428194899738     t=     1435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23459 E=    -121.151311876974     steps=   66 RMS= 0.78908E-02 Markov E=    -121.428194899738     t=     1435.1
guidesymopt> initial guidesym value for identity orientation=    -19.90093039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28244353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33627046     iterations=    14 aa      2.33234        0.834152        0.868108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28244353     iterations=    15 aa    -0.451026         1.17422       -0.542561    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.38649471     iterations=    13 aa     -2.07835         1.73750        -1.38745    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.38649471     iterations=    13 aa     -2.32479       -0.509217E-02   -0.829470    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.38649471     iterations=    20 aa     0.311244        0.936467        0.889051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06829278     iterations=    10 aa      1.34829       -0.109356E-01   -0.450009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28244353     iterations=    10 aa     -1.36197        0.116966         1.38139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15034459     iterations=    21 aa      1.95385         1.05993       -0.531230    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.38649471     iterations=    15 aa     -2.28561       -0.207434       -0.740438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51465047     iterations=    13 aa     0.782234         2.13027        -1.34010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51465047     iterations=    27 aa     -1.48044         1.30523        0.130285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06919548     iterations=    12 aa     0.532741        -1.14854        -1.07530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10140076     iterations=     7 aa     -1.43565         2.03078       -0.203286E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80977107     iterations=    11 aa      1.53697        -1.36196        0.873935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22806417     iterations=    10 aa     -1.02542        0.336725        -1.32513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23616675     iterations=    13 aa     -1.22918         1.48836        0.350493    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.38649471     iterations=    11 aa      1.02044        0.867531E-01    -1.25399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10140076     iterations=     9 aa     0.813514        0.292803         2.43692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97973526     iterations=     7 aa     -2.03070        -1.20585        0.500195    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.38649471     iterations=    20 aa     -1.31733        -1.75701        0.180363    
guidesymopt> BEST orientation guidesym value     -22.38649471     for aa     -2.324789867       -0.5092168429E-02   -0.8294701501     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1513119     RMS=    0.7890837982E-02
guidesymcheck> mean and sd:         0.2007329424        0.2557939346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.0608828787        1.0608828787       -3.4169042481
guidesymcheck> mean and sd:         0.2108708870        0.2874189298 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      38        1.0977953985        1.5924699173       -3.2445426271
      31        1.1013831233        1.8267342499       -2.1896851771
      58        1.1677229482        1.8461333449       -3.1361713631
guidesymcheck> suggest replacing atom       58 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23460 E=     -120.2599422852 steps=   76 RMS= 0.55909E-02                               t=     1435.2
guidesymcheck> suggest replacing atom       38 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23461 E=     -120.5352352292 steps=   59 RMS= 0.72126E-02                               t=     1435.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23462 E=    -119.499227507937     steps=  106 RMS= 0.73933E-02 Markov E=    -121.151311876974     t=     1435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23463 E=    -121.500171399089     steps=  104 RMS= 0.65337E-02 Markov E=    -121.151311876974     t=     1435.3
guidesymopt> initial guidesym value for identity orientation=    -19.86249098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18451867    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21018587     iterations=    14 aa      1.93290        0.935350         1.03066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03492788     iterations=    15 aa     -2.76950        -1.04768        0.955776    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.15498278     iterations=    14 aa     -1.49548        -1.59367        0.559273E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10401102     iterations=     7 aa    -0.939095       -0.490573E-01   -0.424915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05645769     iterations=     8 aa    -0.303279       -0.102723        -2.97694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32192280     iterations=    11 aa    -0.348284        -1.02017        0.866550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18451867     iterations=     8 aa      2.10246       -0.845239        0.635468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03492788     iterations=     9 aa     0.340381       -0.527559        0.314020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08854241     iterations=    12 aa     0.557913         1.41919         1.48229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04326490     iterations=     9 aa    -0.779440        -1.45358       -0.975305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23881785     iterations=    10 aa     -1.25241        -1.31787       -0.944861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42930054     iterations=     9 aa      1.08073        -2.10173       -0.544003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23881785     iterations=    11 aa     -1.84681        0.495200         2.19788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21018587     iterations=    11 aa    -0.166407E-01    -2.34467        -1.42887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57169288     iterations=    13 aa     0.797335       -0.887716       -0.960887E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96912738     iterations=    15 aa      2.80368       -0.667532       -0.585599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09796282     iterations=    11 aa    -0.295763         1.63512         2.19998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30856553     iterations=    12 aa      1.60958        -2.72107        -1.37372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95736807     iterations=    11 aa     -2.11784        0.971091       -0.512963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90699198     iterations=     9 aa     -1.57808       -0.505683       -0.835504    
guidesymopt> BEST orientation guidesym value     -22.15498278     for aa     -1.495479970        -1.593666334        0.5592734592E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5001714     RMS=    0.6533650636E-02
guidesymcheck> mean and sd:         0.2353902047        0.2899485523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1637647981        1.1637647981       -3.2826835564
guidesymcheck> mean and sd:         0.2297127033        0.2790883338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.0818550049        2.0911701359       -3.3817498217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23464 E=    -120.792607134530     steps=   87 RMS= 0.65090E-02 Markov E=    -121.500171399089     t=     1435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23465 E=    -120.972124864208     steps=  128 RMS= 0.61510E-02 Markov E=    -121.500171399089     t=     1435.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23466 E=    -121.532098863090     steps=   53 RMS= 0.54723E-02 Markov E=    -121.500171399089     t=     1435.5
guidesymopt> initial guidesym value for identity orientation=    -19.82381308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31080333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17372395     iterations=    14 aa      1.13290        -1.45940         1.09014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31080333     iterations=    18 aa    -0.551853        0.667330       -0.602845    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47935960     iterations=     8 aa    -0.196332         2.05345       -0.917377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20565014     iterations=    14 aa    -0.396942       -0.983188        0.750591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98349059     iterations=     9 aa    -0.736653        0.439003         1.90962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20565014     iterations=    13 aa      1.90022        -1.97070        -1.55392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22047117     iterations=    11 aa     -1.83299        -2.02080        -1.58673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98584583     iterations=     4 aa     -1.07451        -1.32762        -1.26478    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.27277288     iterations=    11 aa     -2.35808        0.444819        -1.02120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31080333     iterations=    16 aa    -0.332930        0.846004        -1.19251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07773283     iterations=    10 aa      1.37402        -2.92021        0.403387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31080333     iterations=    14 aa    -0.676532        0.519731       -0.181338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47935960     iterations=    20 aa     -1.36770         1.38117       -0.322937E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92492436     iterations=    12 aa     -1.58855        -2.50233       -0.825461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01426814     iterations=     8 aa    -0.191986       -0.393246E-01     2.74035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31080333     iterations=    12 aa     0.933161        -2.17990       -0.614414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47935960     iterations=    15 aa    -0.568636         1.92387       -0.677439    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.27277288     iterations=    30 aa    -0.526348         1.11075         2.23870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47935960     iterations=    25 aa    -0.599659        -1.38097        -2.06696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91944496     iterations=     7 aa      1.55609        0.375971        0.146736    
guidesymopt> BEST orientation guidesym value     -22.27277288     for aa     -2.358083814        0.4448193068        -1.021202321     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5320989     RMS=    0.5472262072E-02
guidesymcheck> mean and sd:         0.2066610878        0.2405034608 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2070888855        0.2441864288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        0.9873044851        1.8702240788       -2.0347956801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23467 E=    -121.011440494815     steps=  107 RMS= 0.74025E-02 Markov E=    -121.532098863090     t=     1435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23468 E=    -120.368518866154     steps=   96 RMS= 0.64228E-02 Markov E=    -121.532098863090     t=     1435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23469 E=    -120.919642447913     steps=   63 RMS= 0.61531E-02 Markov E=    -121.532098863090     t=     1435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23470 E=    -121.026779947757     steps=  115 RMS= 0.71398E-02 Markov E=    -121.532098863090     t=     1435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23471 E=    -120.903312916182     steps=   78 RMS= 0.49642E-02 Markov E=    -121.532098863090     t=     1435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23472 E=    -121.529297769269     steps=   67 RMS= 0.77264E-02 Markov E=    -121.532098863090     t=     1435.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23473 E=    -119.756393894158     steps=  105 RMS= 0.73018E-02 Markov E=    -121.529297769269     t=     1435.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23474 E=    -121.162821842176     steps=   86 RMS= 0.78928E-02 Markov E=    -121.529297769269     t=     1436.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23475 E=    -121.148812164553     steps=  101 RMS= 0.63952E-02 Markov E=    -121.529297769269     t=     1436.0
guidesymopt> initial guidesym value for identity orientation=    -19.91289124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10634066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93704137     iterations=    10 aa    -0.668944       -0.227533        -1.61667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93804462     iterations=     9 aa     0.118571         1.19718         2.79160    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.28249997     iterations=    17 aa      1.41544        -2.22846         1.33199    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97732771     iterations=    19 aa     -1.05283         2.65853       -0.146284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02855261     iterations=    17 aa      1.25873         2.12786        0.269750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85913463     iterations=    10 aa    -0.802546        0.375555         2.14836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96139991     iterations=    10 aa      2.31287        0.415798       -0.431763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22594020     iterations=    15 aa     0.173722E-01   -0.390164        -3.10236    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.28249997     iterations=    13 aa      1.28610        -2.26671         1.29985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20653919     iterations=    11 aa      1.39274        -1.35848         1.24944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19766034     iterations=     8 aa    -0.417322       -0.923116        0.334168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62833034     iterations=     8 aa     -1.73902         1.75168        0.662605    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.28249997     iterations=    14 aa     -1.96385        -1.01267       -0.328141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40843548     iterations=    15 aa     -2.16007       -0.146351         1.07683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20653919     iterations=     9 aa      1.33533        -1.39444         1.20473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02855261     iterations=     9 aa      1.68031        -2.54822        -1.08303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01434189     iterations=     9 aa     -1.42956        0.702093        -1.04924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.28249997     iterations=     7 aa     -2.35977        0.371726       -0.982545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20653919     iterations=    10 aa    -0.788774        -1.60541       -0.532139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26623511     iterations=    11 aa    -0.117078         1.22363        -1.19603    
guidesymopt> BEST orientation guidesym value     -22.28249997     for aa     -2.359771210        0.3717264451       -0.9825447675     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1488122     RMS=    0.6395224096E-02
guidesymcheck> mean and sd:         0.2114330508        0.3166096210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8682206486        1.8682206486       -2.5236773877
guidesymcheck> mean and sd:         0.2282657122        0.3675278362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1900206063        4.0582412549       -2.5236773877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23476 E=    -120.232305784025     steps=  107 RMS= 0.76435E-02 Markov E=    -121.148812164553     t=     1436.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23477 E=    -121.234301644638     steps=   74 RMS= 0.56638E-02 Markov E=    -121.148812164553     t=     1436.2
guidesymopt> initial guidesym value for identity orientation=    -19.88470052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26010239    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34367257     iterations=    12 aa     -2.11342       -0.549671        0.878165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11937447     iterations=     9 aa      1.95931        0.385676       -0.438530    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15325172     iterations=    15 aa     0.819284         1.20568        -1.00574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08487488     iterations=    14 aa    -0.752839        0.617983        -2.68007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26562913     iterations=    11 aa      1.96769        -1.17656        0.218176E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14240577     iterations=     8 aa     -1.48499        0.854651         1.82005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17129534     iterations=    11 aa     -1.24193         2.15056       -0.216079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08523275     iterations=    10 aa    -0.592767       -0.268315         2.11473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17129534     iterations=     9 aa    -0.461809       -0.773651        -2.50005    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.27317862     iterations=     7 aa     -2.35124        0.640796        -1.08701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27711441     iterations=    19 aa     -1.07802         2.15172         1.18685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91346982     iterations=     8 aa      1.07812        -1.63848        0.400538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34367257     iterations=     9 aa    -0.395834E-01     2.33886        -1.23996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91346982     iterations=     7 aa     -1.69619       -0.440261         2.55684    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.27317862     iterations=    23 aa     0.643010        0.708776        0.117522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14240577     iterations=     8 aa      2.06625       -0.700826         1.81788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26562913     iterations=     8 aa    -0.848914        0.167590        0.649459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11937447     iterations=     9 aa      1.27725         1.53664        0.448605    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.27317862     iterations=    12 aa     -2.31865        0.934653        -1.18456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40211446     iterations=    16 aa     -1.98490       -0.838398         1.50464    
guidesymopt> BEST orientation guidesym value     -22.27317862     for aa     0.6430095203        0.7087757559        0.1175216489     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2343016     RMS=    0.5663849035E-02
guidesymcheck> mean and sd:         0.2278614968        0.3243084806 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7804988721        1.7804988721       -2.5878353146
guidesymcheck> mean and sd:         0.2225270821        0.3143048046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7274808708        3.5079797429       -2.5878353146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23478 E=    -119.905382122928     steps=  106 RMS= 0.76725E-02 Markov E=    -121.234301644638     t=     1436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23479 E=    -120.662843820147     steps=   98 RMS= 0.76468E-02 Markov E=    -121.234301644638     t=     1436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23480 E=    -120.947423078444     steps=   74 RMS= 0.68460E-02 Markov E=    -121.234301644638     t=     1436.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23481 E=    -121.233990276290     steps=   85 RMS= 0.78552E-02 Markov E=    -121.234301644638     t=     1436.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23482 E=    -120.961326774374     steps=   79 RMS= 0.71164E-02 Markov E=    -121.233990276290     t=     1436.4
guidesymopt> initial guidesym value for identity orientation=    -20.10981855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64585193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42913438     iterations=    10 aa     -1.94715        0.997021        0.260863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34016859     iterations=     8 aa      2.13730         1.44657         1.48837    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35463327     iterations=     8 aa      1.62934         2.40209       -0.932178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42109832     iterations=     8 aa    -0.926164        0.137285         1.24787    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.90750480     iterations=    13 aa      1.05065        0.256397E-01    -1.35776    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42109832     iterations=     8 aa    -0.568826        -2.42373       -0.965706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27646846     iterations=     6 aa      1.84680        -2.40512        0.838349E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42109832     iterations=    11 aa    -0.896069        0.210713         1.09278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25539626     iterations=     9 aa     0.454270E-01   -0.942621         1.89127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52951195     iterations=     9 aa      1.07268         1.08592        -1.34237    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.90750480     iterations=    10 aa     -2.28691       -0.145572       -0.773790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27910900     iterations=    11 aa    -0.502537        0.291192        0.342599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52951195     iterations=     6 aa     0.614425        -1.66963        0.456276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02825024     iterations=     9 aa      1.50219       -0.311880        0.142869E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34016859     iterations=    14 aa     -1.20519       -0.149855         1.67614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02723054     iterations=    16 aa     0.477379E-01    -1.88099         1.65098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64585193     iterations=     9 aa     -1.00551         2.17623         1.17559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52853913     iterations=    11 aa     0.503115         2.00744       -0.904383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26459431     iterations=    24 aa     -1.20519       -0.988268        0.831837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27910900     iterations=    10 aa     -2.02123        -2.25413       -0.899580    
guidesymopt> BEST orientation guidesym value     -21.90750480     for aa      1.050647535        0.2563967305E-01    -1.357759263     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9613268     RMS=    0.7116376816E-02
guidesymcheck> mean and sd:         0.2881780585        0.3320662024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6154340644        1.6154340644       -2.7727452852
guidesymcheck> mean and sd:         0.2916913676        0.3444998703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7214214692        3.3368555336       -2.7727452852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23483 E=    -121.113481807869     steps=  133 RMS= 0.60173E-02 Markov E=    -120.961326774374     t=     1436.6
guidesymopt> initial guidesym value for identity orientation=    -20.04037893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54280755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06658022     iterations=    14 aa     -2.80098       -0.346788        -1.15376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23960067     iterations=     6 aa     0.312890        -1.95341        0.740027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44123905     iterations=    24 aa     -2.22377       -0.320292        -1.88683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65249039     iterations=    12 aa     -1.99178         1.76416         1.59961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24359191     iterations=    13 aa    -0.444905        -1.81607         1.82552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33234260     iterations=    10 aa      2.58430        0.875620        0.744493    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.54280755     iterations=    21 aa      2.08684        -1.93163         1.47253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47602460     iterations=    16 aa     -1.89402        0.760190        0.495604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02018892     iterations=    10 aa     0.321211        0.518224E-01    -1.07077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11420946     iterations=    12 aa      2.28622         1.37287       -0.274346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33234260     iterations=     9 aa    -0.672466       -0.173432E-01     1.40918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44123905     iterations=    16 aa      1.10534        -1.46335        0.962165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65249039     iterations=     8 aa      1.97269        0.772367       -0.620696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22697890     iterations=     9 aa    -0.119588       -0.328024        0.937793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24359191     iterations=    22 aa    -0.217754         2.22992         2.13888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24359191     iterations=    16 aa     -1.21290         1.21154        -1.42154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49559377     iterations=    15 aa     0.976557        -1.89530       -0.356165    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54280755     iterations=    11 aa     -1.85594        -1.16798       -0.222097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22697890     iterations=     9 aa    -0.337725       -0.909793E-01   -0.959658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15803350     iterations=     6 aa     0.871959E-01    0.159126         2.48025    
guidesymopt> BEST orientation guidesym value     -21.54280755     for aa     -1.760064338        -1.299049748       -0.1384944061     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1134818     RMS=    0.6017259106E-02
guidesymcheck> mean and sd:         0.3262803323        0.3049044411 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.2419014447        1.2419014447       -3.2868455491
guidesymcheck> mean and sd:         0.3431883682        0.3420023215 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5239370851        2.6298499306       -3.2266118118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23484 E=    -119.132575677689     steps=  121 RMS= 0.79290E-02 Markov E=    -121.113481807869     t=     1436.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23485 E=    -120.113924078624     steps=  112 RMS= 0.66811E-02 Markov E=    -121.113481807869     t=     1436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23486 E=    -120.649152658675     steps=  163 RMS= 0.70712E-02 Markov E=    -121.113481807869     t=     1436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23487 E=    -119.352957728535     steps=   73 RMS= 0.72780E-02 Markov E=    -121.113481807869     t=     1436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23488 E=    -120.656576344509     steps=  100 RMS= 0.65175E-02 Markov E=    -121.113481807869     t=     1437.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23489 E=    -120.106242976024     steps=  113 RMS= 0.72254E-02 Markov E=    -121.113481807869     t=     1437.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23490 E=    -121.113269424137     steps=   75 RMS= 0.79866E-02 Markov E=    -121.113481807869     t=     1437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23491 E=    -121.103261917227     steps=   63 RMS= 0.71014E-02 Markov E=    -121.113269424137     t=     1437.1
guidesymopt> initial guidesym value for identity orientation=    -20.12047417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57115518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57115518     iterations=    11 aa     0.434808        -2.14180       -0.665015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30799971     iterations=     9 aa     0.394530E-01     1.38729        -1.98541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11981291     iterations=     9 aa    -0.356629        -1.61898        0.833756    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59769802     iterations=     7 aa     0.419785         2.06921        0.589044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34523382     iterations=    10 aa     -1.03919        -1.62665       -0.232153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36389441     iterations=     8 aa      1.22103       -0.389408        0.772114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32898666     iterations=    10 aa     0.387863       -0.477747       -0.136826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39325938     iterations=    16 aa     -1.42903         1.05563        0.299450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43593962     iterations=    13 aa    -0.213223        -1.16983        -1.91995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27424364     iterations=     9 aa    -0.562907        0.133078        0.846397    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52313311     iterations=    12 aa      1.16420        -2.29124         1.28909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14220593     iterations=    17 aa     0.906248         1.79328         1.95223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31652720     iterations=    15 aa     -1.29151       -0.924712        0.725238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27917904     iterations=    19 aa     -1.00012        0.484070         2.59570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43593962     iterations=    16 aa     -2.24429        0.899643E-01    0.733568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31652720     iterations=    12 aa      1.51233        0.540848        0.282677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06137810     iterations=    16 aa     0.412512        -2.72056        -1.62606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57115518     iterations=     8 aa     0.387869         1.18084        -1.94082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44434822     iterations=    15 aa     -1.62272        -1.10153        -1.35347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05496966     iterations=     9 aa     0.733453E-01    -1.67541        0.653311    
guidesymopt> BEST orientation guidesym value     -21.52313311     for aa      1.164201965        -2.291237542         1.289091995     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1032619     RMS=    0.7101369888E-02
guidesymcheck> mean and sd:         0.3489859507        0.3476640518 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5318774227        1.5318774227       -3.3369360427
guidesymcheck> mean and sd:         0.3487009886        0.3442635246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5314997956        2.7728198861       -3.3087109965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23492 E=    -121.523343840912     steps=   76 RMS= 0.47448E-02 Markov E=    -121.103261917227     t=     1437.2
guidesymopt> initial guidesym value for identity orientation=    -20.03018508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35997981    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65927156     iterations=    15 aa      2.12170        0.466011       -0.852596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37521846     iterations=    13 aa     -2.28448         1.01139        -1.21533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65927156     iterations=     8 aa    -0.246385        -1.09000        0.762901    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37521846     iterations=    13 aa     -2.16700         1.45340        -1.34239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06072949     iterations=    10 aa      1.08746        -1.72209         1.89284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17207091     iterations=    15 aa     -2.33199        0.465419        -1.65935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53437624     iterations=     6 aa     0.281098        -1.16864       -0.431341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53437624     iterations=    10 aa     -1.21403         1.53685        0.246594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08801196     iterations=    10 aa     -1.51002        0.255909         1.59410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07744346     iterations=     9 aa      1.43388        -2.11436        0.845616    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37521846     iterations=    16 aa     0.574506        -2.36314         1.11479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24587378     iterations=    16 aa     0.321089         1.98216         1.80031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24587378     iterations=    20 aa      1.15406         1.28657         1.02065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00430744     iterations=    11 aa      1.27839        0.509424        -2.17945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65927156     iterations=    14 aa     -1.26408        0.825069E-01    -1.75136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06068236     iterations=    13 aa    -0.839097        0.489657        -1.46019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65927156     iterations=     9 aa    -0.142111        -1.12448        0.934994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65927156     iterations=    25 aa      2.27795       -0.104136        -1.13564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07992355     iterations=     8 aa      1.57036       -0.447979         1.92912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27224002     iterations=     7 aa      2.72166        -1.08689       -0.782201    
guidesymopt> BEST orientation guidesym value     -21.37521846     for aa     -2.284481866         1.011386394        -1.215326563     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5233438     RMS=    0.4744843991E-02
guidesymcheck> mean and sd:         0.3630407167        0.3775431722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.1264548619        2.1264548619       -3.1983016916
guidesymcheck> mean and sd:         0.3899334897        0.3890806990 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7698586196        2.6698533526       -3.6790283579
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23493 E=    -120.462006305125     steps=  126 RMS= 0.66626E-02 Markov E=    -121.523343840912     t=     1437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23494 E=    -120.627037134316     steps=   89 RMS= 0.72309E-02 Markov E=    -121.523343840912     t=     1437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23495 E=    -121.712637056049     steps=   67 RMS= 0.40805E-02 Markov E=    -121.523343840912     t=     1437.4
guidesymopt> initial guidesym value for identity orientation=    -19.95651417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15715170    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36895687     iterations=     6 aa     0.662235         2.30844        0.582930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40526276     iterations=     7 aa    -0.666024E-01     1.03458        -1.06303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96523966     iterations=     8 aa    -0.758011         1.67227        -1.17589    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57832273     iterations=    15 aa     0.954447         1.88807        0.204326    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57832273     iterations=     7 aa     -1.22711        0.171115        -1.91482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27305117     iterations=     9 aa     0.635010E-01   -0.652116         1.35639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39822341     iterations=    12 aa     -2.32683       -0.824121         1.61785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27305117     iterations=     9 aa     0.411896         2.54138        0.344149    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20020462     iterations=    13 aa     -2.01069       -0.871391       -0.400105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16837362     iterations=     9 aa    -0.272192        -1.78798         1.48675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40526276     iterations=     9 aa      2.17568       -0.601648        0.736767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30219639     iterations=    10 aa    -0.367540        0.773117       -0.978020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75494665     iterations=    13 aa      2.38973        0.893530E-01    0.136512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57832273     iterations=    13 aa     -1.87066         1.83545         1.47386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45823356     iterations=    11 aa      1.07830        0.745430         2.34425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13029188     iterations=     9 aa    -0.907761        0.157831       -0.827617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39822341     iterations=    10 aa     0.179740        -1.18395       -0.637524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17655498     iterations=    15 aa      1.03144        0.166232        -1.72150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57832273     iterations=    14 aa      1.12491       -0.975971         2.61587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57832273     iterations=     8 aa      1.07968         1.81438        0.122311    
guidesymopt> BEST orientation guidesym value     -21.20020462     for aa     -2.010687138       -0.8713905982       -0.4001049833     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7126371     RMS=    0.4080491965E-02
guidesymcheck> mean and sd:         0.3907996599        0.3912476617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.2748630171        2.2748630171       -3.1997313035
guidesymcheck> mean and sd:         0.4162629256        0.4176776696 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2954708850        3.1874993153       -3.5411350872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23496 E=    -120.975210291942     steps=  158 RMS= 0.70518E-02 Markov E=    -121.712637056049     t=     1437.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23497 E=    -120.938037476139     steps=   55 RMS= 0.42822E-02 Markov E=    -121.712637056049     t=     1437.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23498 E=    -121.436409595279     steps=  106 RMS= 0.55459E-02 Markov E=    -121.712637056049     t=     1437.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23499 E=    -121.711799415759     steps=   78 RMS= 0.70160E-02 Markov E=    -121.712637056049     t=     1437.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23500 E=    -121.095559732899     steps=  112 RMS= 0.64575E-02 Markov E=    -121.711799415759     t=     1437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23501 E=    -119.830255394518     steps=   79 RMS= 0.70587E-02 Markov E=    -121.711799415759     t=     1437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23502 E=    -120.877974754358     steps=   78 RMS= 0.68650E-02 Markov E=    -121.711799415759     t=     1437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23503 E=    -119.450845844006     steps=   78 RMS= 0.58448E-02 Markov E=    -121.711799415759     t=     1437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23504 E=    -121.742977699426     steps=   60 RMS= 0.73130E-02 Markov E=    -121.711799415759     t=     1437.9
guidesymopt> initial guidesym value for identity orientation=    -19.82368067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06211870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26509023     iterations=    12 aa      1.04113        -1.05058         2.54199    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26509023     iterations=    14 aa     -1.19882        0.343455E-01    -1.65776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19640169     iterations=    17 aa    -0.861113        -2.42279        -1.57662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19640169     iterations=     7 aa      1.97653         1.09765         1.15018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89211048     iterations=     9 aa      2.73066         1.22172       -0.336345    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37514068     iterations=    20 aa     -2.26065       -0.318499        0.868516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19640169     iterations=     7 aa      2.04373        0.830626         1.02096    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.40563428     iterations=    23 aa     -1.03611        0.291523         1.09818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31134544     iterations=    13 aa      1.25648        0.484149         2.14482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26509023     iterations=     9 aa     0.577406        -1.15175         2.02433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29048576     iterations=     9 aa     0.379571       -0.509528         2.39074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37514068     iterations=    13 aa     -2.17575        -1.08063         1.17587    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.40563428     iterations=    17 aa     0.490155         1.13205        -1.97386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31134544     iterations=     7 aa     0.856156         2.20687        -1.23736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19640169     iterations=     7 aa    -0.597479        0.998003        -1.01682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19640169     iterations=     8 aa    -0.594254         1.00079        -1.02318    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.45465025     iterations=    11 aa     -1.36052         1.21083        0.204185E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17661118     iterations=    14 aa     0.961119        0.335275       -0.775586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29048576     iterations=     8 aa      2.71380        0.496479       -0.496931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13233340     iterations=    10 aa    -0.280241        -1.74593         1.43463    
guidesymopt> BEST orientation guidesym value     -21.17661118     for aa     0.9611193636        0.3352751380       -0.7755856346     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7429777     RMS=    0.7313028755E-02
guidesymcheck> mean and sd:         0.4179784531        0.4292421339 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4529167193        2.4529167193       -3.3638423227
guidesymcheck> mean and sd:         0.3886870187        0.3647642617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23505 E=    -119.261856715677     steps=   83 RMS= 0.72557E-02 Markov E=    -121.742977699426     t=     1438.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23506 E=    -120.698149142678     steps=   69 RMS= 0.55348E-02 Markov E=    -121.742977699426     t=     1438.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23507 E=    -121.742146794523     steps=   73 RMS= 0.72371E-02 Markov E=    -121.742977699426     t=     1438.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23508 E=    -121.743021578668     steps=   55 RMS= 0.75546E-02 Markov E=    -121.742146794523     t=     1438.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23509 E=    -120.097405401470     steps=   59 RMS= 0.70282E-02 Markov E=    -121.743021578668     t=     1438.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23510 E=    -120.098919717779     steps=  134 RMS= 0.67815E-02 Markov E=    -121.743021578668     t=     1438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23511 E=    -120.357515335173     steps=   83 RMS= 0.63850E-02 Markov E=    -121.743021578668     t=     1438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23512 E=    -121.473764514974     steps=   74 RMS= 0.77874E-02 Markov E=    -121.743021578668     t=     1438.3
guidesymopt> initial guidesym value for identity orientation=    -19.92381752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48128851    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20171960     iterations=    11 aa     -2.31804        0.108825       -0.894127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04514755     iterations=     8 aa      1.32464        -1.36793        -1.97750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41406295     iterations=    15 aa    -0.891556         2.00834       -0.519599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13737146     iterations=    21 aa    -0.894978E-01    -1.59271         1.93836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13401583     iterations=    19 aa     -1.06906         1.12332         1.39949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84747207     iterations=    13 aa     0.943546        -1.31609        -1.73095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48128851     iterations=     8 aa    -0.325742        0.874138       -0.491380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00596032     iterations=    11 aa      1.39487         1.43199        -1.16487    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20171960     iterations=    10 aa     -2.22619       -0.346365       -0.686655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13401583     iterations=    16 aa     0.487483         1.32019       -0.428970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98230935     iterations=     9 aa    -0.964448         2.34563       -0.281473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53311422     iterations=     9 aa     0.287332        -1.27643        -1.00726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05026188     iterations=     9 aa     -1.16504        -1.10311       -0.937757E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09233102     iterations=     9 aa     0.136563       -0.210109        -1.88067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02568298     iterations=     9 aa    -0.242691        0.491170       -0.916298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13401583     iterations=     7 aa    -0.943900         1.18880         1.25813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05026188     iterations=    12 aa      1.74044       -0.325814        -1.54325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05026188     iterations=     7 aa      1.15688         1.01646       -0.155168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04514755     iterations=    12 aa      1.10350        -1.75823        -2.23352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41406295     iterations=    31 aa     -2.26642       -0.822506         1.12939    
guidesymopt> BEST orientation guidesym value     -21.20171960     for aa     -2.318039113        0.1088247666       -0.8941266823     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4737645     RMS=    0.7787384723E-02
guidesymcheck> mean and sd:         0.3718763718        0.3375787019 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4239536920        1.4239536920       -3.1816791973
guidesymcheck> mean and sd:         0.4013531163        0.3912666591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8997784487        3.2155746183       -3.1781883977
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23513 E=    -120.078317979761     steps=  135 RMS= 0.76536E-02 Markov E=    -121.473764514974     t=     1438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23514 E=    -120.749744080292     steps=  114 RMS= 0.61918E-02 Markov E=    -121.473764514974     t=     1438.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23515 E=    -119.538994320960     steps=   80 RMS= 0.78941E-02 Markov E=    -121.473764514974     t=     1438.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23516 E=    -121.474244350628     steps=   54 RMS= 0.63726E-02 Markov E=    -121.473764514974     t=     1438.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23517 E=    -120.477702428454     steps=   83 RMS= 0.72476E-02 Markov E=    -121.474244350628     t=     1438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23518 E=    -119.972391670298     steps=   84 RMS= 0.70695E-02 Markov E=    -121.474244350628     t=     1438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23519 E=    -120.189629994404     steps=   83 RMS= 0.52490E-02 Markov E=    -121.474244350628     t=     1438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23520 E=    -120.813264485009     steps=   87 RMS= 0.61951E-02 Markov E=    -121.474244350628     t=     1438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23521 E=    -119.609706855577     steps=   83 RMS= 0.61939E-02 Markov E=    -121.474244350628     t=     1438.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23522 E=    -120.619486826538     steps=  108 RMS= 0.58996E-02 Markov E=    -121.474244350628     t=     1438.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23523 E=    -120.140621525260     steps=   96 RMS= 0.65734E-02 Markov E=    -121.474244350628     t=     1438.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23524 E=    -121.168840671847     steps=  115 RMS= 0.72185E-02 Markov E=    -121.474244350628     t=     1439.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23525 E=    -119.260387179598     steps=   73 RMS= 0.76229E-02 Markov E=    -121.474244350628     t=     1439.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23526 E=    -121.474383825890     steps=   62 RMS= 0.62310E-02 Markov E=    -121.474244350628     t=     1439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23527 E=    -120.461723156371     steps=   91 RMS= 0.74342E-02 Markov E=    -121.474383825890     t=     1439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23528 E=    -121.474232803313     steps=   71 RMS= 0.56722E-02 Markov E=    -121.474383825890     t=     1439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23529 E=    -120.265537659397     steps=  131 RMS= 0.67903E-02 Markov E=    -121.474232803313     t=     1439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23530 E=    -119.222444036613     steps=  112 RMS= 0.62701E-02 Markov E=    -121.474232803313     t=     1439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23531 E=    -121.473840540761     steps=   58 RMS= 0.77201E-02 Markov E=    -121.474232803313     t=     1439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23532 E=    -121.473773220092     steps=   73 RMS= 0.70232E-02 Markov E=    -121.473840540761     t=     1439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23533 E=    -121.474328978567     steps=   67 RMS= 0.60646E-02 Markov E=    -121.473773220092     t=     1439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23534 E=    -121.436192851655     steps=   69 RMS= 0.63106E-02 Markov E=    -121.474328978567     t=     1439.4
guidesymopt> initial guidesym value for identity orientation=    -19.89391399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50638125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50638125     iterations=    16 aa      2.18947       -0.359666        0.734853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03408698     iterations=    13 aa      1.32879         1.55054        -1.37791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07908000     iterations=    13 aa     0.866234        -1.76206         1.74404    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15113175     iterations=     9 aa      1.62302        -1.10376        -1.09701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15113175     iterations=    27 aa      1.74641        0.491481        0.108915    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28577880     iterations=    13 aa     0.927540E-01     1.04631         1.31200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08808022     iterations=    11 aa    -0.300464         2.61471       -0.525131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18799058     iterations=     9 aa      1.97355        -2.01632        -1.17320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01543432     iterations=     9 aa     0.994789E-01   -0.951841       -0.516902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16419595     iterations=    17 aa     0.924896         2.52438       -0.570392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50638125     iterations=    17 aa     0.321454        -2.19216       -0.723066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50638125     iterations=     9 aa      1.94423       -0.926553        0.416711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18799058     iterations=    10 aa      1.54996         1.77531        0.186178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94605944     iterations=     7 aa      1.47524       -0.926101       -0.778342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65558845     iterations=    15 aa     -1.86977        0.530920        0.672980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65558845     iterations=    12 aa     -1.14031         1.50880       -0.204473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11072851     iterations=     8 aa      2.38999        -1.90147        0.127087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28029401     iterations=    11 aa     -1.04935         1.10826         1.21081    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28577880     iterations=    13 aa      1.00595        0.182182        -1.07542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39174150     iterations=    13 aa      1.11862        0.306544         1.74443    
guidesymopt> BEST orientation guidesym value     -21.28577880     for aa      1.005948923        0.1821824451        -1.075418695     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4361929     RMS=    0.6310644832E-02
guidesymcheck> mean and sd:         0.3824722809        0.3879671878 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5627345877        1.5627345877       -3.4218866097
      13        1.5834838799        1.5834838799       -3.2851500552
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23535 E=     -120.7077720926 steps=   49 RMS= 0.77322E-02                               t=     1439.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23536 E=     -120.0435686637 steps=   59 RMS= 0.62592E-02                               t=     1439.5
guidesymcheck> mean and sd:         0.3512161394        0.3305122810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3547992402        2.8071135409       -3.3508641215
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23537 E=    -120.402289338410     steps=   65 RMS= 0.64937E-02 Markov E=    -121.436192851655     t=     1439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23538 E=    -121.133702534027     steps=   90 RMS= 0.61893E-02 Markov E=    -121.436192851655     t=     1439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23539 E=    -119.590153693330     steps=  105 RMS= 0.71855E-02 Markov E=    -121.436192851655     t=     1439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23540 E=    -121.435756135097     steps=   54 RMS= 0.68564E-02 Markov E=    -121.436192851655     t=     1439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23541 E=    -120.111242617278     steps=  127 RMS= 0.56626E-02 Markov E=    -121.435756135097     t=     1439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23542 E=    -121.436201867727     steps=   57 RMS= 0.76210E-02 Markov E=    -121.435756135097     t=     1439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23543 E=    -119.948889459135     steps=  129 RMS= 0.75933E-02 Markov E=    -121.436201867727     t=     1439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23544 E=    -120.802860717998     steps=   60 RMS= 0.40792E-02 Markov E=    -121.436201867727     t=     1439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23545 E=    -121.436590840741     steps=   53 RMS= 0.59820E-02 Markov E=    -121.436201867727     t=     1440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23546 E=    -121.435487703362     steps=   62 RMS= 0.68290E-02 Markov E=    -121.436590840741     t=     1440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23547 E=    -121.436620292740     steps=   72 RMS= 0.57668E-02 Markov E=    -121.435487703362     t=     1440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23548 E=    -120.901449947780     steps=   69 RMS= 0.69719E-02 Markov E=    -121.436620292740     t=     1440.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23549 E=    -120.980869878822     steps=   57 RMS= 0.78800E-02 Markov E=    -121.436620292740     t=     1440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23550 E=    -121.436266528413     steps=   87 RMS= 0.58446E-02 Markov E=    -121.436620292740     t=     1440.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23551 E=    -120.504721367567     steps=  125 RMS= 0.57904E-02 Markov E=    -121.436266528413     t=     1440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23552 E=    -121.436248259667     steps=   66 RMS= 0.68054E-02 Markov E=    -121.436266528413     t=     1440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23553 E=    -120.682613789058     steps=   74 RMS= 0.61019E-02 Markov E=    -121.436248259667     t=     1440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23554 E=    -121.161622743251     steps=   67 RMS= 0.64875E-02 Markov E=    -121.436248259667     t=     1440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23555 E=    -121.436251826898     steps=   72 RMS= 0.70260E-02 Markov E=    -121.436248259667     t=     1440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23556 E=    -121.070125068241     steps=   72 RMS= 0.77678E-02 Markov E=    -121.436251826898     t=     1440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23557 E=    -120.809726170242     steps=  103 RMS= 0.68901E-02 Markov E=    -121.436251826898     t=     1440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23558 E=    -120.766978665940     steps=   68 RMS= 0.71726E-02 Markov E=    -121.436251826898     t=     1440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23559 E=    -121.436388084272     steps=   65 RMS= 0.52482E-02 Markov E=    -121.436251826898     t=     1440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23560 E=    -118.925267299476     steps=   91 RMS= 0.78080E-02 Markov E=    -121.436388084272     t=     1440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23561 E=    -121.204849521727     steps=   76 RMS= 0.52412E-02 Markov E=    -121.436388084272     t=     1440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23562 E=    -121.435885245246     steps=   71 RMS= 0.57471E-02 Markov E=    -121.436388084272     t=     1440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23563 E=    -121.435935073635     steps=   53 RMS= 0.72281E-02 Markov E=    -121.435885245246     t=     1440.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23564 E=    -121.044351882626     steps=   56 RMS= 0.78091E-02 Markov E=    -121.435935073635     t=     1440.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23565 E=    -120.409172061356     steps=   69 RMS= 0.52388E-02 Markov E=    -121.435935073635     t=     1440.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23566 E=    -120.145860657220     steps=   69 RMS= 0.75700E-02 Markov E=    -121.435935073635     t=     1440.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23567 E=    -120.762689134530     steps=  146 RMS= 0.49871E-02 Markov E=    -121.435935073635     t=     1441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23568 E=    -120.477333894546     steps=   98 RMS= 0.68929E-02 Markov E=    -121.435935073635     t=     1441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23569 E=    -120.664767165223     steps=   89 RMS= 0.74424E-02 Markov E=    -121.435935073635     t=     1441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23570 E=    -119.654963743287     steps=   88 RMS= 0.76627E-02 Markov E=    -121.435935073635     t=     1441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23571 E=    -120.389063307738     steps=   99 RMS= 0.73608E-02 Markov E=    -121.435935073635     t=     1441.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23572 E=    -121.159437808682     steps=  102 RMS= 0.56193E-02 Markov E=    -121.435935073635     t=     1441.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23573 E=    -119.310351645745     steps=   80 RMS= 0.70679E-02 Markov E=    -121.435935073635     t=     1441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23574 E=    -121.436203054467     steps=   52 RMS= 0.72496E-02 Markov E=    -121.435935073635     t=     1441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23575 E=    -121.436203247932     steps=   51 RMS= 0.75940E-02 Markov E=    -121.436203054467     t=     1441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23576 E=    -120.994995289889     steps=   73 RMS= 0.52765E-02 Markov E=    -121.436203247932     t=     1441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23577 E=    -121.435842700834     steps=   55 RMS= 0.75212E-02 Markov E=    -121.436203247932     t=     1441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23578 E=    -119.594697313299     steps=  122 RMS= 0.75109E-02 Markov E=    -121.435842700834     t=     1441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23579 E=    -119.643093716636     steps=   99 RMS= 0.62290E-02 Markov E=    -121.435842700834     t=     1441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23580 E=    -121.204903317490     steps=   85 RMS= 0.54979E-02 Markov E=    -121.435842700834     t=     1441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23581 E=    -120.039153798399     steps=   72 RMS= 0.71549E-02 Markov E=    -121.435842700834     t=     1441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23582 E=    -121.436338197214     steps=   59 RMS= 0.55594E-02 Markov E=    -121.435842700834     t=     1441.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23583 E=    -120.776687352353     steps=   85 RMS= 0.65649E-02 Markov E=    -121.436338197214     t=     1441.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23584 E=    -121.436568869673     steps=   67 RMS= 0.64400E-02 Markov E=    -121.436338197214     t=     1441.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23585 E=    -120.713800982881     steps=   59 RMS= 0.63664E-02 Markov E=    -121.436568869673     t=     1441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23586 E=    -120.688400711065     steps=   91 RMS= 0.79254E-02 Markov E=    -121.436568869673     t=     1441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23587 E=    -121.342575645124     steps=   67 RMS= 0.40573E-02 Markov E=    -121.436568869673     t=     1441.9
guidesymopt> initial guidesym value for identity orientation=    -20.16508328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44673523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37808058     iterations=     8 aa      2.12296       -0.680016E-01     1.15187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04815826     iterations=     5 aa    -0.367662       -0.473490E-01   -0.731230E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48513621     iterations=    14 aa     -1.23693       -0.430726       -0.986587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36004324     iterations=     9 aa     -1.21233        -1.06030       -0.183168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45182133     iterations=    12 aa      2.26012       -0.222549        0.480504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04815826     iterations=    13 aa    -0.371340        0.753375E-01   -0.721926    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85305790     iterations=     7 aa      1.19395       -0.549292        0.672997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35341207     iterations=     8 aa     0.995925         1.12746        -1.12289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36004324     iterations=    10 aa     0.593729         1.44181        0.544493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05841089     iterations=    12 aa     -1.54813       -0.651603       -0.375491E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18283670     iterations=     7 aa     -2.71012        0.548252        -1.19059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35341207     iterations=    13 aa      1.79443       -0.970581         1.55129    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42986082     iterations=    14 aa    -0.222983        -2.28042        0.797831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05841089     iterations=    11 aa     -1.18851        -1.23205        0.569513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35341207     iterations=     7 aa     0.876540         1.19194       -0.979161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21388080     iterations=     9 aa     0.753170         2.63021       -0.678658    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.42986082     iterations=    14 aa    -0.639626        -2.14166        0.594406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45182133     iterations=    14 aa      2.30879        0.245430        0.690144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18283670     iterations=     8 aa     0.993110E-01    0.825022        0.460550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40975893     iterations=    17 aa    -0.966127       -0.496033        0.263948E-01
guidesymopt> BEST orientation guidesym value     -21.42986082     for aa    -0.2229828191        -2.280422521        0.7978308526     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3425756     RMS=    0.4057297238E-02
guidesymcheck> mean and sd:         0.3354382730        0.3047589978 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.3651500322        1.3651500322       -3.2361514081
      52        1.4801705021        1.4801705021       -3.5431818473
guidesymcheck> suggest replacing atom       52 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23588 E=     -119.4052282404 steps=   57 RMS= 0.77762E-02                               t=     1441.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23589 E=     -120.1859409901 steps=   73 RMS= 0.55447E-02                               t=     1442.0
guidesymcheck> mean and sd:         0.3693770875        0.3638740255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5443944140        2.6558709329       -3.1153496118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23590 E=    -120.215020305620     steps=   95 RMS= 0.79630E-02 Markov E=    -121.342575645124     t=     1442.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23591 E=    -121.342537259313     steps=   53 RMS= 0.64145E-02 Markov E=    -121.342575645124     t=     1442.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23592 E=    -120.877584646239     steps=   74 RMS= 0.67700E-02 Markov E=    -121.342537259313     t=     1442.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23593 E=    -121.342612477731     steps=   53 RMS= 0.65661E-02 Markov E=    -121.342537259313     t=     1442.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23594 E=    -120.280659640016     steps=  121 RMS= 0.77478E-02 Markov E=    -121.342612477731     t=     1442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23595 E=    -120.726054924665     steps=   52 RMS= 0.78581E-02 Markov E=    -121.342612477731     t=     1442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23596 E=    -119.609329570496     steps=  110 RMS= 0.55879E-02 Markov E=    -121.342612477731     t=     1442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23597 E=    -120.222969092211     steps=   76 RMS= 0.78760E-02 Markov E=    -121.342612477731     t=     1442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23598 E=    -121.342955950114     steps=   62 RMS= 0.73924E-02 Markov E=    -121.342612477731     t=     1442.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23599 E=    -121.382581748911     steps=  103 RMS= 0.68684E-02 Markov E=    -121.342955950114     t=     1442.4
guidesymopt> initial guidesym value for identity orientation=    -19.99042415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49826036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21828457     iterations=     9 aa     -1.81302       -0.871477        -1.48677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91138586     iterations=    11 aa     0.778169        -1.58120        -1.49928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34955963     iterations=     8 aa      1.72824         1.13701        0.156829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49826036     iterations=    11 aa      1.82615        -1.19785        0.308283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07038700     iterations=    13 aa    -0.508431       -0.947609        -1.55156    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49826036     iterations=    16 aa     0.656048E-01     1.07102        -1.42726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42836559     iterations=    13 aa     0.462302E-01    0.963081        -2.02502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17481063     iterations=    10 aa    -0.783334         2.90628       -0.297102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95332749     iterations=    10 aa     -1.19556        -1.05089        -1.81436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21828457     iterations=     9 aa    -0.220575        -1.72387       -0.978483E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36973677     iterations=    10 aa     -1.09168         2.00821         1.35599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49826036     iterations=    16 aa     0.128734        -2.26508       -0.740182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03921602     iterations=    12 aa      1.24020         1.37554        0.660985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33455322     iterations=     9 aa    -0.904115        0.530377        -1.41212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40204547     iterations=    12 aa    -0.791927        -1.20714        -2.60581    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30928161     iterations=     9 aa     -2.22719       -0.343448       -0.660387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06047583     iterations=    17 aa     0.541030         1.59977         1.30695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30096958     iterations=    15 aa    -0.935779        0.305489        0.241543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00949448     iterations=    10 aa      1.72956       -0.129097         2.33754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36973677     iterations=    10 aa      1.11635        -1.13080         2.37675    
guidesymopt> BEST orientation guidesym value     -21.30928161     for aa     -2.227194759       -0.3434476226       -0.6603870464     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3825817     RMS=    0.6868407863E-02
guidesymcheck> mean and sd:         0.3567212448        0.3369878954 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.4462114967        1.4462114967       -3.3313565173
      52        1.5045413726        1.5045413726       -3.4397667352
guidesymcheck> suggest replacing atom       52 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23600 E=     -121.4495002738 steps=  100 RMS= 0.68124E-02                               t=     1442.5
guidesymcheck> suggest replacing atom       38 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23601 E=     -120.5029359168 steps=   59 RMS= 0.41590E-02                               t=     1442.6
guidesymcheck> mean and sd:         0.3701148187        0.3624708312 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.4839379162        2.9884792888       -3.2373314290
      13        1.6103393295        2.7233176378       -3.1666785046
guidesymcheck> suggest replacing atom       13 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23602 E=     -121.3802468421 steps=   44 RMS= 0.73137E-02                               t=     1442.6
guidesymcheck> suggest replacing atom       52 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23603 E=     -120.6329450138 steps=   60 RMS= 0.74507E-02                               t=     1442.6
guidesymcheck> new minimum improves the energy from     -121.3825817     to     -121.4495003    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23604 E=    -120.334055153860     steps=  112 RMS= 0.52982E-02 Markov E=    -121.449500273819     t=     1442.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.72213798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99879370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69389463     iterations=    10 aa     0.861312       -0.742122         1.54181    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92285800     iterations=    11 aa    -0.707980         1.08907         2.49416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69389463     iterations=     6 aa     0.849853       -0.749761         1.52107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83975551     iterations=     8 aa     -1.31050        0.895565       -0.514427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99854308     iterations=    11 aa     -1.10120         1.18159         1.09375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71398643     iterations=     5 aa      1.63145       -0.174128E-02   -0.179795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10847645     iterations=     9 aa     0.510477        -2.21006       -0.492510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84807132     iterations=     9 aa      1.08679         1.05643       -0.210649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99854308     iterations=    10 aa    -0.589613         1.41667        0.536651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00458900     iterations=    10 aa      2.34709        0.630111        0.726860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25446400     iterations=    18 aa     0.266582        -1.23167         1.72227    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92285800     iterations=    16 aa     -1.41014        0.892631         3.16313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92012975     iterations=    12 aa     -2.54176       -0.551050E-01     1.21992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25446400     iterations=    17 aa      2.18944        -1.14647        -1.43678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73472520     iterations=    13 aa     0.145577E-01    -1.83419         1.44807    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92285800     iterations=    14 aa     0.886312        0.381946       -0.655014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25446400     iterations=    11 aa      1.77725         1.06450       -0.337150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84807132     iterations=    10 aa    -0.697570         1.63570         1.65552    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92285800     iterations=    14 aa     -2.26394       -0.307930       -0.685746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73827317     iterations=    10 aa     -1.16218         1.47271        0.590148    
guidesymopt> BEST orientation guidesym value     -20.92285800     for aa     0.8863124148        0.3819461828       -0.6550140026     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4495003     RMS=    0.5298161371E-02
guidesymcheck> mean and sd:         0.3799576186        0.3290990914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7088884538        1.7088884538       -3.7790419999
guidesymcheck> mean and sd:         0.3538881053        0.2767552363 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.2427024395        1.8917698526       -3.2373540247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23605 E=    -121.451648244135     steps=   65 RMS= 0.54602E-02 Markov E=    -121.449500273819     t=     1442.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23606 E=    -121.377035813633     steps=   56 RMS= 0.70635E-02 Markov E=    -121.451648244135     t=     1442.8
guidesymopt> initial guidesym value for identity orientation=    -19.62370034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89580786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84242289     iterations=     6 aa     -2.53250        0.707750        0.448029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73756411     iterations=     8 aa     0.888516        -3.00644       -0.201348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97828848     iterations=    17 aa    -0.483532        -2.51677        -1.24057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60464047     iterations=    10 aa    -0.325414       -0.839038       -0.578912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12977966     iterations=    12 aa     -2.10317        0.634296        0.383512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05508649     iterations=    14 aa      1.14192        -1.92563       -0.227655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12977966     iterations=    15 aa     -2.17916        0.404296        0.505128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81827734     iterations=     7 aa      1.34397        -1.32956        0.570099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03699228     iterations=    10 aa      1.29578        -1.07325         2.45006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92781511     iterations=     9 aa     -1.86951       -0.705596        -1.81474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68358146     iterations=     5 aa    -0.358130       -0.717278E-01    0.144204E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00211889     iterations=    12 aa    -0.308516       -0.590742        0.559223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85099159     iterations=     7 aa    -0.462650         2.15003       -0.172199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08565827     iterations=    17 aa     -1.12368         1.22979        -2.78482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00211889     iterations=    14 aa    -0.624272       -0.257804       -0.785003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92781511     iterations=     8 aa     0.801183        -1.45605        0.713450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05508649     iterations=    15 aa      1.89673        -1.19998        0.286125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81431479     iterations=    14 aa     0.493528        -2.79840        -1.48834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12977966     iterations=    17 aa     -2.28359       -0.255024        0.818499    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89580786     iterations=    14 aa     0.484895        0.827618        0.525072    
guidesymopt> BEST orientation guidesym value     -20.89580786     for aa     0.4848950283        0.8276179044        0.5250721633     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3770358     RMS=    0.7063530258E-02
guidesymcheck> mean and sd:         0.3785381476        0.3307006152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6752151683        1.6752151683       -2.7321033105
guidesymcheck> mean and sd:         0.3686399027        0.3124421666 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23607 E=    -120.895414764309     steps=  106 RMS= 0.62280E-02 Markov E=    -121.377035813633     t=     1442.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23608 E=    -121.387460430549     steps=   67 RMS= 0.75939E-02 Markov E=    -121.377035813633     t=     1442.9
guidesymopt> initial guidesym value for identity orientation=    -19.62959947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89937050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84999006     iterations=     8 aa      1.34423         1.85335        0.788552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91984473     iterations=     7 aa      1.43056       -0.404537         1.18192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79214412     iterations=     9 aa    -0.613775        0.238615        -2.62934    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89937050     iterations=     8 aa     0.577417        0.760606        0.303970    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89937050     iterations=     8 aa     -2.25890         1.20605        -1.24997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64987178     iterations=     8 aa     0.157232        0.690200       -0.407362    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89937050     iterations=    16 aa     -2.09907       -0.750810       -0.461010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92870000     iterations=    10 aa    -0.591465         1.44350        0.551178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14575704     iterations=    11 aa     0.510622E-01     2.39019        -1.02278    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84999006     iterations=    11 aa      2.15466        0.292779       -0.108678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65236868     iterations=     9 aa     0.431892       -0.527780        -1.15325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90820166     iterations=    12 aa     -2.02690         2.00119       -0.118354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73654214     iterations=    18 aa      1.82588         2.44552        0.113720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96535951     iterations=     9 aa      2.61629       -0.569155       -0.782692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76123850     iterations=    13 aa    -0.430016        -1.40102         1.05881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89558449     iterations=     9 aa      1.84239         2.27069       -0.870447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79767760     iterations=     8 aa      2.64971       -0.184240         1.54858    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89937050     iterations=     8 aa     -1.24585        -1.81423        0.238649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06092998     iterations=    11 aa    -0.811161E-01    -1.23143        0.900031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92870000     iterations=     9 aa     0.486628         1.48385       -0.567977    
guidesymopt> BEST orientation guidesym value     -20.89937050     for aa     0.5774171775        0.7606056215        0.3039700295     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3874604     RMS=    0.7593935710E-02
guidesymcheck> mean and sd:         0.3718978666        0.3181178397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6226304407        1.6226304407       -2.7593871102
guidesymcheck> mean and sd:         0.3709822053        0.3161329810 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23609 E=    -121.136661493587     steps=   87 RMS= 0.66012E-02 Markov E=    -121.387460430549     t=     1443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23610 E=    -120.326138896364     steps=   71 RMS= 0.77150E-02 Markov E=    -121.387460430549     t=     1443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23611 E=    -119.776263453360     steps=  109 RMS= 0.73306E-02 Markov E=    -121.387460430549     t=     1443.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23612 E=    -121.616819218234     steps=   75 RMS= 0.75343E-02 Markov E=    -121.387460430549     t=     1443.1
guidesymopt> initial guidesym value for identity orientation=    -19.77294436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18381349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69036463     iterations=    10 aa     0.418384E-01   -0.499731         1.27327    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18990232     iterations=    12 aa    -0.296846E-01    -1.17852        -1.49953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87291208     iterations=    12 aa     -1.47907        -1.63519        0.682498E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57539416     iterations=     8 aa     -2.02177       -0.215056        0.109962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15406417     iterations=     8 aa     -2.04375       -0.532571         1.42545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65752531     iterations=     7 aa    -0.281311         1.80596         1.68100    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65752531     iterations=     7 aa     0.331140E-01     1.73828         1.43563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08623720     iterations=    12 aa     0.805712       -0.911474         2.64103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18381349     iterations=    10 aa    -0.841217        0.187514        0.461476    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87291208     iterations=     9 aa     -1.82849         2.21565        -1.44964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08845586     iterations=    11 aa    -0.716723         1.05958        -2.40694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17109876     iterations=    14 aa     -1.25415        0.421571        -2.00173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08824040     iterations=    13 aa    -0.801055        0.385579        0.569036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79973606     iterations=     5 aa     -2.21466        0.357302        -1.67439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79973606     iterations=     9 aa     -1.09916         1.20233         1.94016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73237226     iterations=    10 aa     0.412007       -0.421009       -0.279776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96888169     iterations=    10 aa     0.751619        -1.82782       -0.179444    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87291208     iterations=    12 aa     -1.14713        -1.89880        0.281232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98407889     iterations=    13 aa      1.04560        -1.31558        0.964096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98282224     iterations=     9 aa    -0.414931        -2.44579        -1.49737    
guidesymopt> BEST orientation guidesym value     -20.87291208     for aa     -1.479071390        -1.635189767        0.6824977623E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6168192     RMS=    0.7534270334E-02
guidesymcheck> mean and sd:         0.3681931953        0.2978730764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.2653450107        1.2653450107       -3.0784747293
guidesymcheck> mean and sd:         0.3747233251        0.3174390707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6815891940        2.0355529570       -3.7986159392
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23613 E=    -120.768707651374     steps=   76 RMS= 0.76999E-02 Markov E=    -121.616819218234     t=     1443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23614 E=    -121.616480652016     steps=   66 RMS= 0.58921E-02 Markov E=    -121.616819218234     t=     1443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23615 E=    -120.073561588490     steps=  117 RMS= 0.71914E-02 Markov E=    -121.616480652016     t=     1443.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23616 E=    -120.747036760613     steps=   98 RMS= 0.50986E-02 Markov E=    -121.616480652016     t=     1443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23617 E=    -120.755600065782     steps=   66 RMS= 0.77504E-02 Markov E=    -121.616480652016     t=     1443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23618 E=    -121.106879509058     steps=   60 RMS= 0.66774E-02 Markov E=    -121.616480652016     t=     1443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23619 E=    -119.780440198158     steps=   68 RMS= 0.49828E-02 Markov E=    -121.616480652016     t=     1443.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23620 E=    -119.780694204158     steps=  120 RMS= 0.74403E-02 Markov E=    -121.616480652016     t=     1443.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23621 E=    -120.641561990028     steps=  118 RMS= 0.68775E-02 Markov E=    -121.616480652016     t=     1443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23622 E=    -120.407701455188     steps=  124 RMS= 0.74262E-02 Markov E=    -121.616480652016     t=     1443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23623 E=    -121.616937027396     steps=   74 RMS= 0.69352E-02 Markov E=    -121.616480652016     t=     1443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23624 E=    -121.151897958603     steps=   90 RMS= 0.70484E-02 Markov E=    -121.616937027396     t=     1443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23625 E=    -121.018172905192     steps=   77 RMS= 0.75879E-02 Markov E=    -121.616937027396     t=     1443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23626 E=    -121.050436401275     steps=  121 RMS= 0.69882E-02 Markov E=    -121.616937027396     t=     1443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23627 E=    -121.032446047243     steps=   94 RMS= 0.65078E-02 Markov E=    -121.616937027396     t=     1444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23628 E=    -119.659836704583     steps=   66 RMS= 0.78935E-02 Markov E=    -121.616937027396     t=     1444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23629 E=    -121.616370803539     steps=  100 RMS= 0.68824E-02 Markov E=    -121.616937027396     t=     1444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23630 E=    -119.191296427196     steps=   75 RMS= 0.71195E-02 Markov E=    -121.616370803539     t=     1444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23631 E=    -120.970161197107     steps=   98 RMS= 0.67528E-02 Markov E=    -121.616370803539     t=     1444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23632 E=    -121.087319503808     steps=   90 RMS= 0.60117E-02 Markov E=    -121.616370803539     t=     1444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23633 E=    -120.492829272437     steps=   87 RMS= 0.73934E-02 Markov E=    -121.616370803539     t=     1444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23634 E=    -121.616586089194     steps=   79 RMS= 0.58873E-02 Markov E=    -121.616370803539     t=     1444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23635 E=    -119.451592887018     steps=   91 RMS= 0.75920E-02 Markov E=    -121.616586089194     t=     1444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23636 E=    -120.337577514420     steps=  117 RMS= 0.63407E-02 Markov E=    -121.616586089194     t=     1444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23637 E=    -120.394357262217     steps=  155 RMS= 0.63973E-02 Markov E=    -121.616586089194     t=     1444.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23638 E=    -120.571040677820     steps=   99 RMS= 0.63688E-02 Markov E=    -121.616586089194     t=     1444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23639 E=    -119.920351994218     steps=   89 RMS= 0.72628E-02 Markov E=    -121.616586089194     t=     1444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23640 E=    -120.506379030737     steps=   81 RMS= 0.66434E-02 Markov E=    -121.616586089194     t=     1444.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23641 E=    -119.782269780272     steps=  137 RMS= 0.79737E-02 Markov E=    -121.616586089194     t=     1444.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23642 E=    -121.740092559504     steps=   75 RMS= 0.72337E-02 Markov E=    -121.616586089194     t=     1444.8
guidesymopt> initial guidesym value for identity orientation=    -19.97740423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35658096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41698820     iterations=    16 aa     0.328709         2.34847        0.659555    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18896640     iterations=    12 aa     -2.13589       -0.705612       -0.505756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26726227     iterations=    12 aa      2.33693         1.20811         1.15770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26726227     iterations=     9 aa    -0.995163       -0.226880         1.84594    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18896640     iterations=     9 aa     0.702053        -2.37335         1.10874    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18896640     iterations=    13 aa     0.141910        -2.36518        0.906201    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18896640     iterations=    11 aa     0.905372        0.337518       -0.777596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41698820     iterations=    23 aa     -2.53208         1.65125         1.36231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12743568     iterations=    18 aa     0.926140        -3.32087       -0.572933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97997213     iterations=    11 aa     0.399541         1.34658       -0.958284    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18896640     iterations=    12 aa    -0.345574         1.08954         2.00634    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18896640     iterations=    11 aa      1.02630       -0.904699        -2.68772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04270453     iterations=     8 aa      1.09241        0.918227E-01    -2.13990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08015084     iterations=    14 aa     0.481277E-01    0.114867        0.477805E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17484384     iterations=     9 aa     0.190369        -1.66274        0.242224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06130658     iterations=    12 aa      1.46240       -0.631593       -0.337889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35658096     iterations=     7 aa     0.263113       -0.979602        -1.09156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99403000     iterations=     8 aa     -1.14526       -0.435484         1.36243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11857731     iterations=    14 aa    -0.185590E-01   -0.274473        -2.73150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41698820     iterations=    13 aa      1.39157         1.80849        0.137692    
guidesymopt> BEST orientation guidesym value     -21.18896640     for aa      1.026301918       -0.9046994998        -2.687722327     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7400926     RMS=    0.7233742560E-02
guidesymcheck> mean and sd:         0.3523472925        0.2898331407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.2402477906        1.2402477906       -3.0932836423
guidesymcheck> mean and sd:         0.3342692728        0.2689774400 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.2379431884        1.6172491980       -3.7488556085
      38        1.3612026729        2.6014504634       -3.0932836423
guidesymcheck> suggest replacing atom       38 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23643 E=     -120.8649422352 steps=   41 RMS= 0.74446E-02                               t=     1444.9
guidesymcheck> suggest replacing atom       27 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23644 E=     -120.2846936340 steps=   66 RMS= 0.74562E-02                               t=     1444.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23645 E=    -120.037797809001     steps=  157 RMS= 0.79435E-02 Markov E=    -121.740092559504     t=     1445.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23646 E=    -120.275021704779     steps=  153 RMS= 0.61842E-02 Markov E=    -121.740092559504     t=     1445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23647 E=    -120.968199449977     steps=   74 RMS= 0.63481E-02 Markov E=    -121.740092559504     t=     1445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23648 E=    -120.427324200007     steps=  118 RMS= 0.70182E-02 Markov E=    -121.740092559504     t=     1445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23649 E=    -121.056701262605     steps=   88 RMS= 0.74649E-02 Markov E=    -121.740092559504     t=     1445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23650 E=    -121.747523860582     steps=   65 RMS= 0.51484E-02 Markov E=    -121.740092559504     t=     1445.3
guidesymopt> initial guidesym value for identity orientation=    -19.88374474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99716028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97687207     iterations=     9 aa    -0.338513         2.15048       -0.232475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09118671     iterations=    20 aa     0.192959       -0.405222E-02    0.419256    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20980684     iterations=    14 aa     0.613662        0.985632        -2.23110    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09118671     iterations=    14 aa     0.396270E-01     3.08633       -0.289534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42844731     iterations=    24 aa     0.912083        -3.12620        -1.04122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27052774     iterations=     7 aa    -0.347160        -2.33622       -0.541743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09118671     iterations=    13 aa     0.112939        0.241825         2.71914    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09118671     iterations=     8 aa     -1.81392         2.37445       -0.182128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11087759     iterations=    15 aa      2.69852        -1.43738       -0.741309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35993431     iterations=    11 aa      2.00922         1.64284        -1.85693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11087759     iterations=     8 aa    -0.854428E-03   -0.494094        0.937849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90793880     iterations=     9 aa    -0.357851         1.64072         1.47918    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99716028     iterations=    11 aa     -1.83954         2.19834        -1.45708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35348887     iterations=     9 aa     -1.15601        0.941800        -2.49773    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09118671     iterations=    11 aa     0.181636       -0.618758E-01   -0.193517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27052774     iterations=     8 aa      2.52906       -0.317654        0.994876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20980684     iterations=    16 aa      2.45702        0.290308         1.03345    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99716028     iterations=    15 aa     -2.36723        0.277116       -0.948199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96921845     iterations=    19 aa     -1.29128        0.956704       -0.715038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20980684     iterations=    20 aa     0.587960        -2.19077       -0.433452    
guidesymopt> BEST orientation guidesym value     -20.99716028     for aa     -2.367225934        0.2771164193       -0.9481988341     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7475239     RMS=    0.5148381108E-02
guidesymcheck> mean and sd:         0.3818943467        0.3224691176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.3905763328        1.3905763328       -2.6957691698
guidesymcheck> mean and sd:         0.3899286253        0.3229989376 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23651 E=    -120.345407646704     steps=   96 RMS= 0.71439E-02 Markov E=    -121.747523860582     t=     1445.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23652 E=    -120.437605425680     steps=   87 RMS= 0.68042E-02 Markov E=    -121.747523860582     t=     1445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23653 E=    -119.933102785762     steps=   77 RMS= 0.65555E-02 Markov E=    -121.747523860582     t=     1445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23654 E=    -120.510645171009     steps=  106 RMS= 0.74306E-02 Markov E=    -121.747523860582     t=     1445.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23655 E=    -120.521108379136     steps=  120 RMS= 0.57373E-02 Markov E=    -121.747523860582     t=     1445.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23656 E=    -120.724265555955     steps=   76 RMS= 0.69378E-02 Markov E=    -121.747523860582     t=     1445.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23657 E=    -120.010794352709     steps=  138 RMS= 0.73668E-02 Markov E=    -121.747523860582     t=     1445.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23658 E=    -121.736735222459     steps=   61 RMS= 0.62951E-02 Markov E=    -121.747523860582     t=     1445.7
guidesymopt> initial guidesym value for identity orientation=    -19.90813725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27355303    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07369352     iterations=    16 aa     -1.06530        -1.93645        0.326838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09571158     iterations=    12 aa      2.62957        -1.62317       -0.736383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46117194     iterations=    19 aa     -1.00590        0.137497        -1.66006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06570287     iterations=    24 aa    -0.233301         1.93950        -1.90224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37078253     iterations=    13 aa    -0.838917        -2.28371       -0.736990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46075735     iterations=    12 aa      1.06789        0.538464         2.26886    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07369352     iterations=    25 aa      1.02636        0.716165E-01    -1.29815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07681248     iterations=     7 aa      2.22836         1.01087         1.64448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80660234     iterations=    12 aa      1.24521        0.401895        0.983835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08891101     iterations=    17 aa     -1.29370        -1.27586        -1.09353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00020335     iterations=    14 aa     -1.06497        0.350202        0.171678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81119567     iterations=    14 aa    -0.970585         2.39191       -0.810699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46075735     iterations=    10 aa    -0.141085         2.33183       -0.778729    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07369352     iterations=     9 aa     0.846808        -2.34970         1.16812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80660234     iterations=     7 aa    -0.268943E-01    -1.63569        -2.20991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46075735     iterations=     8 aa     -2.27057        0.372948        0.665717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81527714     iterations=    11 aa      1.74307        -1.82768       -0.835528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08891101     iterations=    13 aa     -1.12973        -1.37829       -0.943641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37078253     iterations=     9 aa     -1.76396        -1.91360        -1.04999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27355303     iterations=    13 aa      2.19761       -0.720761        0.659468    
guidesymopt> BEST orientation guidesym value     -21.07369352     for aa     0.8468083927        -2.349702054         1.168120458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7367352     RMS=    0.6295050736E-02
guidesymcheck> mean and sd:         0.3799563185        0.3304528230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4285197621        1.4285197621       -3.7469270337
guidesymcheck> mean and sd:         0.3725209109        0.3076783482 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23659 E=    -119.496041873203     steps=  142 RMS= 0.79092E-02 Markov E=    -121.736735222459     t=     1445.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23660 E=    -120.682081978212     steps=   85 RMS= 0.73328E-02 Markov E=    -121.736735222459     t=     1445.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23661 E=    -121.110378759152     steps=   81 RMS= 0.53645E-02 Markov E=    -121.736735222459     t=     1445.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23662 E=    -120.367333643270     steps=  120 RMS= 0.73440E-02 Markov E=    -121.736735222459     t=     1446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23663 E=    -121.234943660109     steps=   57 RMS= 0.52943E-02 Markov E=    -121.736735222459     t=     1446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23664 E=    -120.774523488736     steps=  101 RMS= 0.64925E-02 Markov E=    -121.736735222459     t=     1446.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23665 E=    -120.262328468546     steps=  105 RMS= 0.75778E-02 Markov E=    -121.736735222459     t=     1446.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23666 E=    -121.737659432445     steps=   78 RMS= 0.57202E-02 Markov E=    -121.736735222459     t=     1446.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23667 E=    -119.401131473225     steps=  122 RMS= 0.67693E-02 Markov E=    -121.737659432445     t=     1446.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23668 E=    -121.516765068598     steps=   50 RMS= 0.63487E-02 Markov E=    -121.737659432445     t=     1446.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23669 E=    -121.737566894008     steps=   77 RMS= 0.76776E-02 Markov E=    -121.737659432445     t=     1446.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23670 E=    -121.735992175903     steps=  109 RMS= 0.69503E-02 Markov E=    -121.737566894008     t=     1446.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23671 E=    -120.955265077947     steps=   85 RMS= 0.59441E-02 Markov E=    -121.735992175903     t=     1446.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23672 E=    -120.197228136639     steps=  151 RMS= 0.65818E-02 Markov E=    -121.735992175903     t=     1446.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23673 E=    -120.237047028727     steps=  135 RMS= 0.75992E-02 Markov E=    -121.735992175903     t=     1446.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23674 E=    -121.073445275648     steps=  125 RMS= 0.62822E-02 Markov E=    -121.735992175903     t=     1446.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23675 E=    -121.736313339741     steps=   70 RMS= 0.65725E-02 Markov E=    -121.735992175903     t=     1446.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23676 E=    -121.595553102072     steps=   54 RMS= 0.77431E-02 Markov E=    -121.736313339741     t=     1446.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23677 E=    -121.534611126243     steps=   84 RMS= 0.59821E-02 Markov E=    -121.736313339741     t=     1446.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23678 E=    -121.206369669033     steps=   71 RMS= 0.75121E-02 Markov E=    -121.736313339741     t=     1446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23679 E=    -120.587256240968     steps=   71 RMS= 0.59135E-02 Markov E=    -121.736313339741     t=     1446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23680 E=    -121.269674173336     steps=   77 RMS= 0.59605E-02 Markov E=    -121.736313339741     t=     1446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23681 E=    -121.737566046490     steps=   53 RMS= 0.49200E-02 Markov E=    -121.736313339741     t=     1447.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23682 E=    -121.431251636594     steps=   57 RMS= 0.62350E-02 Markov E=    -121.737566046490     t=     1447.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23683 E=    -121.515514894056     steps=   61 RMS= 0.74565E-02 Markov E=    -121.737566046490     t=     1447.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23684 E=    -121.588860739159     steps=   59 RMS= 0.76468E-02 Markov E=    -121.737566046490     t=     1447.1
guidesymopt> initial guidesym value for identity orientation=    -19.94726920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01189734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89859813     iterations=    12 aa     -1.42354        0.853713       -0.725625    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01189734     iterations=     9 aa     0.695068E-02    -2.35007        0.844184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80250806     iterations=    12 aa     -1.67134        0.216683        -1.21841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28457494     iterations=    12 aa      1.96162        -2.10450        -1.09459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25678283     iterations=    26 aa    -0.831892       -0.302961       -0.821865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16931165     iterations=    11 aa      1.33437         2.87226       -0.291163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.66357075     iterations=    22 aa    -0.345232       -0.983929E-01    0.321851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87638907     iterations=    14 aa     -2.76760        0.488066       -0.308448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89859813     iterations=    16 aa     -1.60780       -0.175861        0.273530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25678283     iterations=    15 aa      2.37103        0.259915       -0.685733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86576089     iterations=     8 aa     0.482471       -0.751052         1.66792    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16931165     iterations=    11 aa     -1.49989        -2.68641        0.277624    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01189734     iterations=    24 aa      1.05397       -0.106771        -1.62134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98154952     iterations=     8 aa    -0.276282E-01     1.24893        -1.03175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91051106     iterations=    12 aa    -0.437092        -2.41437       -0.494811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16267815     iterations=    17 aa     -2.49753         1.25829         1.92001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93284317     iterations=     7 aa     0.392334         1.64782         2.05742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04939365     iterations=    10 aa     -1.77599        0.679060         1.77107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16931165     iterations=    11 aa     -1.09417        -2.90376        0.288994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11973804     iterations=    14 aa     -1.07210        0.317360        0.312999    
guidesymopt> BEST orientation guidesym value     -21.01189734     for aa     -1.820215677         2.242040210        -1.450713873     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5888607     RMS=    0.7646787588E-02
guidesymcheck> mean and sd:         0.3528621196        0.2929722632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5708118758        1.5708118758       -3.5677536519
guidesymcheck> mean and sd:         0.3549925074        0.2738485396 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23685 E=    -121.008155815147     steps=   82 RMS= 0.71208E-02 Markov E=    -121.588860739159     t=     1447.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23686 E=    -121.589355827395     steps=   51 RMS= 0.60165E-02 Markov E=    -121.588860739159     t=     1447.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23687 E=    -120.885803101505     steps=  107 RMS= 0.64023E-02 Markov E=    -121.589355827395     t=     1447.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23688 E=    -121.589710035872     steps=   87 RMS= 0.50877E-02 Markov E=    -121.589355827395     t=     1447.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23689 E=    -119.925348846050     steps=   85 RMS= 0.52172E-02 Markov E=    -121.589710035872     t=     1447.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23690 E=    -120.551844268997     steps=   79 RMS= 0.71587E-02 Markov E=    -121.589710035872     t=     1447.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23691 E=    -120.074771677779     steps=   91 RMS= 0.76373E-02 Markov E=    -121.589710035872     t=     1447.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23692 E=    -121.032672197892     steps=   93 RMS= 0.69289E-02 Markov E=    -121.589710035872     t=     1447.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23693 E=    -121.417513609232     steps=   91 RMS= 0.64433E-02 Markov E=    -121.589710035872     t=     1447.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23694 E=    -119.914043738459     steps=  108 RMS= 0.74969E-02 Markov E=    -121.589710035872     t=     1447.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23695 E=    -120.929072241151     steps=   96 RMS= 0.76244E-02 Markov E=    -121.589710035872     t=     1447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23696 E=    -120.714951726111     steps=   79 RMS= 0.75252E-02 Markov E=    -121.589710035872     t=     1447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23697 E=    -120.381119840458     steps=   64 RMS= 0.73770E-02 Markov E=    -121.589710035872     t=     1447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23698 E=    -120.676817363986     steps=   81 RMS= 0.74213E-02 Markov E=    -121.589710035872     t=     1447.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23699 E=    -121.588363923421     steps=   82 RMS= 0.73136E-02 Markov E=    -121.589710035872     t=     1447.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23700 E=    -121.093284578520     steps=   69 RMS= 0.78812E-02 Markov E=    -121.588363923421     t=     1447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23701 E=    -120.927903320849     steps=   67 RMS= 0.70566E-02 Markov E=    -121.588363923421     t=     1447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23702 E=    -120.018103892837     steps=  113 RMS= 0.67626E-02 Markov E=    -121.588363923421     t=     1448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23703 E=    -120.176925254797     steps=  136 RMS= 0.54982E-02 Markov E=    -121.588363923421     t=     1448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23704 E=    -120.690318782793     steps=  124 RMS= 0.70658E-02 Markov E=    -121.588363923421     t=     1448.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23705 E=    -120.580483297244     steps=   85 RMS= 0.56304E-02 Markov E=    -121.588363923421     t=     1448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23706 E=    -120.883250072125     steps=   71 RMS= 0.72262E-02 Markov E=    -121.588363923421     t=     1448.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23707 E=    -121.589526778698     steps=   71 RMS= 0.60301E-02 Markov E=    -121.588363923421     t=     1448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23708 E=    -121.076622297005     steps=   67 RMS= 0.64526E-02 Markov E=    -121.589526778698     t=     1448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23709 E=    -121.588807819320     steps=   58 RMS= 0.65903E-02 Markov E=    -121.589526778698     t=     1448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23710 E=    -121.460644444433     steps=   65 RMS= 0.78224E-02 Markov E=    -121.588807819320     t=     1448.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23711 E=    -121.588785546559     steps=   53 RMS= 0.55799E-02 Markov E=    -121.588807819320     t=     1448.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23712 E=    -121.230394740470     steps=   76 RMS= 0.59069E-02 Markov E=    -121.588785546559     t=     1448.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23713 E=    -121.454354903175     steps=   56 RMS= 0.71804E-02 Markov E=    -121.588785546559     t=     1448.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23714 E=    -119.873665621769     steps=  116 RMS= 0.74527E-02 Markov E=    -121.588785546559     t=     1448.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23715 E=    -120.361290367484     steps=   93 RMS= 0.72375E-02 Markov E=    -121.588785546559     t=     1448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23716 E=    -121.378392040760     steps=   75 RMS= 0.75802E-02 Markov E=    -121.588785546559     t=     1448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23717 E=    -121.588296746392     steps=  136 RMS= 0.69284E-02 Markov E=    -121.588785546559     t=     1448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23718 E=    -121.588692642871     steps=   51 RMS= 0.72170E-02 Markov E=    -121.588296746392     t=     1448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23719 E=    -120.645195130735     steps=   61 RMS= 0.63132E-02 Markov E=    -121.588692642871     t=     1448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23720 E=    -121.589001594204     steps=   57 RMS= 0.53637E-02 Markov E=    -121.588692642871     t=     1448.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23721 E=    -121.451766652541     steps=   76 RMS= 0.65587E-02 Markov E=    -121.589001594204     t=     1448.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23722 E=    -121.153213030698     steps=   68 RMS= 0.57252E-02 Markov E=    -121.589001594204     t=     1448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23723 E=    -120.701699549930     steps=  126 RMS= 0.71530E-02 Markov E=    -121.589001594204     t=     1448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23724 E=    -121.588723103712     steps=   59 RMS= 0.71706E-02 Markov E=    -121.589001594204     t=     1449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23725 E=    -121.150603013568     steps=   82 RMS= 0.67709E-02 Markov E=    -121.588723103712     t=     1449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23726 E=    -120.977646637848     steps=  120 RMS= 0.77901E-02 Markov E=    -121.588723103712     t=     1449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23727 E=    -119.523498290708     steps=  148 RMS= 0.77633E-02 Markov E=    -121.588723103712     t=     1449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23728 E=    -121.024598590132     steps=   64 RMS= 0.52053E-02 Markov E=    -121.588723103712     t=     1449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23729 E=    -120.794615487495     steps=  113 RMS= 0.67907E-02 Markov E=    -121.588723103712     t=     1449.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23730 E=    -118.636909350597     steps=  109 RMS= 0.77158E-02 Markov E=    -121.588723103712     t=     1449.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23731 E=    -121.074899119729     steps=   97 RMS= 0.76288E-02 Markov E=    -121.588723103712     t=     1449.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23732 E=    -121.588466640872     steps=  115 RMS= 0.60275E-02 Markov E=    -121.588723103712     t=     1449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23733 E=    -120.467285271576     steps=   67 RMS= 0.54337E-02 Markov E=    -121.588466640872     t=     1449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23734 E=    -119.221770548416     steps=  113 RMS= 0.69697E-02 Markov E=    -121.588466640872     t=     1449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23735 E=    -120.774931958043     steps=   69 RMS= 0.79108E-02 Markov E=    -121.588466640872     t=     1449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23736 E=    -120.904870075516     steps=  114 RMS= 0.55942E-02 Markov E=    -121.588466640872     t=     1449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23737 E=    -121.371759779865     steps=   86 RMS= 0.70714E-02 Markov E=    -121.588466640872     t=     1449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23738 E=    -120.731399651009     steps=   80 RMS= 0.53515E-02 Markov E=    -121.588466640872     t=     1449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23739 E=    -119.972152135266     steps=   57 RMS= 0.76543E-02 Markov E=    -121.588466640872     t=     1449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23740 E=    -121.320972479636     steps=   80 RMS= 0.76952E-02 Markov E=    -121.588466640872     t=     1449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23741 E=    -121.587801432655     steps=   50 RMS= 0.68570E-02 Markov E=    -121.588466640872     t=     1449.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23742 E=    -120.067076646412     steps=   73 RMS= 0.78759E-02 Markov E=    -121.587801432655     t=     1449.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23743 E=    -121.048732205161     steps=   90 RMS= 0.67815E-02 Markov E=    -121.587801432655     t=     1450.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23744 E=    -120.634511534790     steps=   96 RMS= 0.63054E-02 Markov E=    -121.587801432655     t=     1450.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23745 E=    -119.995297878017     steps=  135 RMS= 0.70722E-02 Markov E=    -121.587801432655     t=     1450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23746 E=    -120.481357811907     steps=   77 RMS= 0.67109E-02 Markov E=    -121.587801432655     t=     1450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23747 E=    -120.884552430812     steps=  126 RMS= 0.75579E-02 Markov E=    -121.587801432655     t=     1450.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23748 E=    -120.143242351802     steps=  176 RMS= 0.69168E-02 Markov E=    -121.587801432655     t=     1450.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23749 E=    -120.250939062677     steps=  117 RMS= 0.51205E-02 Markov E=    -121.587801432655     t=     1450.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23750 E=    -119.595427834179     steps=   75 RMS= 0.73866E-02 Markov E=    -121.587801432655     t=     1450.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23751 E=    -120.313874533973     steps=   87 RMS= 0.59674E-02 Markov E=    -121.587801432655     t=     1450.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23752 E=    -119.449749072729     steps=  132 RMS= 0.45371E-02 Markov E=    -121.587801432655     t=     1450.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23753 E=    -121.148152939541     steps=   98 RMS= 0.76381E-02 Markov E=    -121.587801432655     t=     1450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23754 E=    -120.814519491796     steps=   84 RMS= 0.60165E-02 Markov E=    -121.587801432655     t=     1450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23755 E=    -121.589328025578     steps=   53 RMS= 0.76493E-02 Markov E=    -121.587801432655     t=     1450.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23756 E=    -120.759024328600     steps=  136 RMS= 0.71573E-02 Markov E=    -121.589328025578     t=     1450.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23757 E=    -119.560298932703     steps=  150 RMS= 0.75507E-02 Markov E=    -121.589328025578     t=     1450.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23758 E=    -121.302208237831     steps=   68 RMS= 0.59674E-02 Markov E=    -121.589328025578     t=     1450.9
guidesymopt> initial guidesym value for identity orientation=    -19.87310154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12606990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06388672     iterations=    14 aa     0.505476         1.23983        -2.25077    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33416557     iterations=    12 aa     0.562579       -0.752221       -0.467607    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03974273     iterations=    17 aa    -0.879365        -2.06104        0.439698    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03974273     iterations=    11 aa      1.07791       -0.410599        -2.06551    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29473719     iterations=     7 aa      2.18728        0.263409       -0.790536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84343268     iterations=    11 aa     -1.13040        -1.56272         1.25402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06388672     iterations=    19 aa      2.09401       -0.509514        0.532604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33416557     iterations=    13 aa     0.773603E-01    -1.03241        -1.50853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95372950     iterations=    15 aa      2.67416        0.789641         2.25493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03974273     iterations=     6 aa      1.00274       -0.959558        -2.74201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06388672     iterations=    16 aa      1.79735         2.01154         1.53095    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03974273     iterations=    12 aa     0.289654        0.930094        0.923016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06388672     iterations=    13 aa     0.865908        -1.97797       -0.554688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06388672     iterations=    25 aa    -0.748184        0.713651       -0.132675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29301135     iterations=     7 aa      2.43526        0.147928       -0.672275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33416557     iterations=    12 aa     0.949516       -0.177887        0.908005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33416557     iterations=    14 aa      1.02200        0.126725         1.47200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76175201     iterations=    10 aa      2.55057       -0.885560        0.834286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29301135     iterations=     8 aa      2.45224        0.485185E-01   -0.708077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29473719     iterations=    18 aa    -0.876028       -0.581060       -0.376504    
guidesymopt> BEST orientation guidesym value     -21.03974273     for aa    -0.8793651311        -2.061039449        0.4396981795     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3022082     RMS=    0.5967402194E-02
guidesymcheck> mean and sd:         0.3394097537        0.2725888622 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3603753248        0.3085187016 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23759 E=    -121.358734579424     steps=  132 RMS= 0.60954E-02 Markov E=    -121.302208237831     t=     1451.0
guidesymopt> initial guidesym value for identity orientation=    -19.90427418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04726039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89081210     iterations=     8 aa     0.636344         1.56131         1.87260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40605630     iterations=     9 aa     0.936313        -1.95507       -0.487336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18170815     iterations=     8 aa    -0.494798        0.569586        0.204974    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04726039     iterations=    16 aa     -1.48613         2.62662        -1.49668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93427977     iterations=    10 aa     0.273372        -1.79454         1.32974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40605630     iterations=     8 aa    -0.929322        -1.31090         2.88228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07297877     iterations=     6 aa    -0.547045       -0.114288        -1.65406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35374123     iterations=     8 aa      1.02527        0.715848         2.41510    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04726039     iterations=    18 aa     -2.34137        0.821356E-01   -0.861444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50211644     iterations=    13 aa    -0.589443       -0.616960       -0.760353E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93947821     iterations=    10 aa     0.944549         1.25963        -1.52208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78501587     iterations=     9 aa     0.211637E-01    -1.35346        -1.29447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43103154     iterations=     6 aa    -0.922167         2.19053         1.29073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99387255     iterations=     8 aa     -2.06201         1.56872       -0.814388E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50211644     iterations=    13 aa      2.39839        0.251121       -0.742459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05784384     iterations=    11 aa    -0.288521        -2.39945        -2.30228    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78501587     iterations=    10 aa     0.352267         2.08208        -1.21857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21325235     iterations=    15 aa    -0.876393         1.23693         1.05160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02755902     iterations=     9 aa     0.554278E-01    0.852382E-01   -0.481807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11896191     iterations=     7 aa    -0.911760         2.40308         1.57353    
guidesymopt> BEST orientation guidesym value     -21.04726039     for aa     -2.355565102        0.2228448538       -0.9184006583     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3587346     RMS=    0.6095433766E-02
guidesymcheck> mean and sd:         0.3628576976        0.2758072908 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3873084772        0.3250509196 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3790349022        2.1237670908       -3.6574247604
      21        1.4072446058        2.5680728834       -3.4696781917
guidesymcheck> suggest replacing atom       21 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23760 E=     -120.7499356974 steps=  125 RMS= 0.56277E-02                               t=     1451.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23761 E=     -120.8955815842 steps=   87 RMS= 0.79660E-02                               t=     1451.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23762 E=    -120.850688587856     steps=  126 RMS= 0.73748E-02 Markov E=    -121.358734579424     t=     1451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23763 E=    -119.972105355578     steps=  123 RMS= 0.62641E-02 Markov E=    -121.358734579424     t=     1451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23764 E=    -121.200256878537     steps=   79 RMS= 0.69732E-02 Markov E=    -121.358734579424     t=     1451.3
guidesymopt> initial guidesym value for identity orientation=    -19.91036028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09549479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53089072     iterations=    27 aa      2.25746        -1.02286        -1.34928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12623489     iterations=    10 aa    -0.115124       -0.457734        0.460343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67871147     iterations=     9 aa    -0.720226        -1.37757        -2.10808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16042933     iterations=     8 aa    -0.980881        -1.52685        0.794595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27545371     iterations=     6 aa    -0.760284        -1.53909       -0.666099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67871147     iterations=    10 aa      2.11269         1.64675        -1.86398    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09549479     iterations=    14 aa     0.616201        0.721244        0.160825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13571516     iterations=    12 aa     -1.43084        0.920887E-01   -0.606861    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09549479     iterations=    14 aa     -2.34256        0.848334        -1.15207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12787731     iterations=    14 aa      2.20739        0.257096E-01     1.20843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37349265     iterations=    11 aa     0.200181       -0.973778        -1.24158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02681266     iterations=    11 aa     0.125833       -0.240482        -1.52984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07227511     iterations=     6 aa     -1.06201        -2.40561        -1.63870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13571516     iterations=     8 aa     -1.31106        0.880499        -1.45244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59158190     iterations=    14 aa    -0.910568       -0.592983E-02    -1.51014    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67871147     iterations=    11 aa      1.30668       -0.138294         1.20517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53089072     iterations=     9 aa    -0.784421       -0.689761       -0.179425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12674814     iterations=     9 aa      2.06306        -1.45447       -0.683296E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78235747     iterations=     9 aa     0.789469        0.659170E-01    0.828271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12787731     iterations=    15 aa     0.206473         1.25916        -1.34130    
guidesymopt> BEST orientation guidesym value     -21.09549479     for aa     0.6162014652        0.7212443801        0.1608251744     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2002569     RMS=    0.6973192368E-02
guidesymcheck> mean and sd:         0.3854147124        0.3032968873 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.3026338838        1.3026338838       -3.7040383921
      21        1.3059947879        1.3059947879       -3.1209420826
guidesymcheck> suggest replacing atom       21 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23765 E=     -120.4264645787 steps=   67 RMS= 0.74847E-02                               t=     1451.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23766 E=     -121.0053564186 steps=  126 RMS= 0.73917E-02                               t=     1451.5
guidesymcheck> mean and sd:         0.3658375146        0.2609092801 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23767 E=    -121.290346184239     steps=   68 RMS= 0.66835E-02 Markov E=    -121.200256878537     t=     1451.5
guidesymopt> initial guidesym value for identity orientation=    -19.78311710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10445329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93018704     iterations=     5 aa      1.97256        -1.62908        0.717957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99906677     iterations=    13 aa      1.26946        -1.66216       -0.504237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06343148     iterations=    22 aa     0.676115        -2.31164       -0.746396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86086938     iterations=    12 aa     -1.42682       -0.757248        0.681558E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06343148     iterations=    15 aa    -0.680969        -2.57635        -1.16888    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.10287556     iterations=    12 aa    -0.687460E-01    -1.02161         1.88708    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.10445329     iterations=    13 aa    -0.477427        -1.12978        -2.24945    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.18010740     iterations=    13 aa      1.61974         1.20457       -0.444719    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96457271     iterations=    15 aa    -0.599201        -2.16293        0.633246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06343148     iterations=    15 aa      2.29893       -0.316356        0.416211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99906677     iterations=    22 aa     -1.09861        0.164279        0.647306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06343148     iterations=    12 aa      2.03934         1.65241         1.12619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06343148     iterations=    16 aa     0.158688         1.06533        -2.17921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18010740     iterations=    10 aa     0.868704        -1.16785         2.11063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01061776     iterations=    11 aa      2.21404       -0.504783        -1.07544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99906677     iterations=     9 aa     0.921871E-01     1.32934        -1.99134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81997207     iterations=    11 aa     0.205159        -3.11485        0.782659E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82629389     iterations=    13 aa      1.06929       -0.987309        0.613528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99244921     iterations=    11 aa      2.06695         1.74902       -0.583323E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17055760     iterations=    15 aa      1.82468        -1.20065        0.326847    
guidesymopt> BEST orientation guidesym value     -20.96457271     for aa    -0.5992006186        -2.162925100        0.6332460165     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2903462     RMS=    0.6683489915E-02
guidesymcheck> mean and sd:         0.3808888153        0.3572358876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8145910909        1.8145910909       -3.5577258829
guidesymcheck> mean and sd:         0.3353390823        0.2642835197 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23768 E=    -120.823952756773     steps=  106 RMS= 0.76846E-02 Markov E=    -121.290346184239     t=     1451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23769 E=    -120.737466008426     steps=  128 RMS= 0.59695E-02 Markov E=    -121.290346184239     t=     1451.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23770 E=    -121.077576645459     steps=   96 RMS= 0.68233E-02 Markov E=    -121.290346184239     t=     1451.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23771 E=    -121.290732317959     steps=   66 RMS= 0.60875E-02 Markov E=    -121.290346184239     t=     1451.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23772 E=    -121.588265074738     steps=   60 RMS= 0.68746E-02 Markov E=    -121.290732317959     t=     1451.8
guidesymopt> initial guidesym value for identity orientation=    -19.81851138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98481983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85536082     iterations=     7 aa    -0.354901         1.02948        0.890307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03181303     iterations=    10 aa      2.07899       -0.577940E-01     1.01968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34654059     iterations=     8 aa    -0.151778       -0.938400         1.57297    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98481983     iterations=    13 aa     0.186067        -2.35415        0.994800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03181303     iterations=    11 aa    -0.893676        -2.08282        -1.43682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94313853     iterations=    13 aa    -0.141499        0.692050        0.139119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37776791     iterations=    11 aa    -0.965067       -0.218445E-02    -1.54783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95529624     iterations=    10 aa      2.66352       -0.556192        0.259149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09452740     iterations=    19 aa    -0.138658        -2.83370       -0.830922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19357078     iterations=    13 aa     -1.31640       -0.202103        -1.47298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32296342     iterations=     9 aa     0.467302       -0.831806       -0.537781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86220510     iterations=     8 aa     0.617573E-01    0.698833E-01     1.07522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56678752     iterations=    20 aa     -2.02438       -0.822595         1.48354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13247194     iterations=    16 aa      1.84954         1.39822         1.30753    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35355153     iterations=    12 aa     -1.15443       -0.202732         1.94812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70274714     iterations=    12 aa     0.177981         1.12165         2.86816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95529624     iterations=     7 aa     0.446562        -2.75002       -0.445703    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98481983     iterations=     7 aa      1.07416       -0.518388E-01    -1.42668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05632691     iterations=     9 aa     0.431705       -0.513167         2.38822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37776791     iterations=    11 aa     -1.01047        0.230700        -1.96070    
guidesymopt> BEST orientation guidesym value     -20.98481983     for aa      1.074158148       -0.5183875273E-01    -1.426675795     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5882651     RMS=    0.6874643094E-02
guidesymcheck> mean and sd:         0.3805719493        0.3005921749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3577307392        1.3577307392       -3.2373940276
guidesymcheck> mean and sd:         0.3985120369        0.3267810723 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23773 E=    -121.160826877655     steps=   62 RMS= 0.51262E-02 Markov E=    -121.588265074738     t=     1451.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23774 E=    -119.938120604085     steps=  176 RMS= 0.61892E-02 Markov E=    -121.588265074738     t=     1452.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23775 E=    -121.589159440812     steps=   68 RMS= 0.65740E-02 Markov E=    -121.588265074738     t=     1452.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23776 E=    -121.588979606269     steps=   59 RMS= 0.72065E-02 Markov E=    -121.589159440812     t=     1452.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23777 E=    -120.356214146323     steps=   81 RMS= 0.70176E-02 Markov E=    -121.588979606269     t=     1452.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23778 E=    -121.589493572206     steps=  100 RMS= 0.69527E-02 Markov E=    -121.588979606269     t=     1452.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23779 E=    -121.120014261556     steps=   83 RMS= 0.72628E-02 Markov E=    -121.589493572206     t=     1452.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23780 E=    -121.588655733889     steps=   78 RMS= 0.65539E-02 Markov E=    -121.589493572206     t=     1452.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23781 E=    -121.589051757164     steps=   66 RMS= 0.67835E-02 Markov E=    -121.588655733889     t=     1452.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23782 E=    -119.754586160410     steps=   99 RMS= 0.73334E-02 Markov E=    -121.589051757164     t=     1452.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23783 E=    -121.588645794177     steps=   53 RMS= 0.76426E-02 Markov E=    -121.589051757164     t=     1452.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23784 E=    -121.470383314470     steps=   63 RMS= 0.69524E-02 Markov E=    -121.588645794177     t=     1452.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23785 E=    -121.589057256909     steps=   57 RMS= 0.60019E-02 Markov E=    -121.588645794177     t=     1452.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23786 E=    -119.123096234178     steps=  117 RMS= 0.66232E-02 Markov E=    -121.589057256909     t=     1452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23787 E=    -119.531469322350     steps=   74 RMS= 0.62805E-02 Markov E=    -121.589057256909     t=     1452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23788 E=    -120.228833628731     steps=   64 RMS= 0.49785E-02 Markov E=    -121.589057256909     t=     1452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23789 E=    -120.788089960089     steps=  102 RMS= 0.68005E-02 Markov E=    -121.589057256909     t=     1452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23790 E=    -120.506899106148     steps=   72 RMS= 0.58487E-02 Markov E=    -121.589057256909     t=     1452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23791 E=    -120.202017222389     steps=   68 RMS= 0.62188E-02 Markov E=    -121.589057256909     t=     1452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23792 E=    -120.567771042949     steps=  102 RMS= 0.64478E-02 Markov E=    -121.589057256909     t=     1452.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23793 E=    -121.588913906837     steps=  108 RMS= 0.57500E-02 Markov E=    -121.589057256909     t=     1452.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23794 E=    -121.616525070582     steps=   54 RMS= 0.62807E-02 Markov E=    -121.588913906837     t=     1452.9
guidesymopt> initial guidesym value for identity orientation=    -19.98139717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87179987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06807274     iterations=     9 aa      1.48988         2.13686       -0.659681E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13019597     iterations=     9 aa    -0.407700        -1.68638         1.74043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29950651     iterations=    15 aa    -0.759241         2.53074         1.11107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13616783     iterations=    14 aa      1.97768        0.481471       -0.847018    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87179987     iterations=    14 aa    -0.520681         1.16807         2.26161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40744655     iterations=    10 aa    -0.498115        -1.09255        -2.18854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08417964     iterations=     8 aa      1.55013        0.169558        0.227414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98924259     iterations=    25 aa      2.13727        -2.26408       -0.149969E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87179987     iterations=     9 aa     -1.84887        -1.11933       -0.213763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03998294     iterations=    17 aa    -0.541937E-01    0.746841        -2.29015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95589581     iterations=    11 aa      3.16221        0.145396       -0.139555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96395247     iterations=    13 aa     -1.54782       -0.991061        -1.56607    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87179987     iterations=     9 aa    -0.237659         1.15247         1.88991    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87179987     iterations=    13 aa     -2.13450         1.44915        -1.34785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30017626     iterations=    10 aa      2.35720       -0.925004        -1.02940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21583695     iterations=    10 aa    -0.547618         1.05828        -1.10310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08417964     iterations=    10 aa      1.47474        0.604786        0.666641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48397403     iterations=    13 aa    -0.116634        -1.43966        -1.49692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18468928     iterations=     9 aa     0.587578        0.372677       -0.631881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13019597     iterations=     9 aa     -1.41910        0.593660        -1.01033    
guidesymopt> BEST orientation guidesym value     -20.87179987     for aa    -0.5206808718         1.168069217         2.261614905     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6165251     RMS=    0.6280694216E-02
guidesymcheck> mean and sd:         0.3991058289        0.3085868533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4344884305        0.3755054573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0539914530        3.2610455499       -3.4844323290
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23795 E=    -121.580912411753     steps=   61 RMS= 0.77445E-02 Markov E=    -121.616525070582     t=     1453.0
guidesymopt> initial guidesym value for identity orientation=    -20.02164061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88302449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55640233     iterations=    10 aa     0.909986       -0.934968       -0.585528E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22507387     iterations=     8 aa    -0.738179       -0.471259       -0.232189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45183491     iterations=     8 aa     0.234455         2.37646        -1.04605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99598050     iterations=     6 aa      1.78043        -1.86966       -0.319747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03175035     iterations=     6 aa     -2.59085        -1.76395       -0.310991E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55640233     iterations=    15 aa      1.44120        0.911736         2.16783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00006894     iterations=     7 aa      2.14022       -0.170588        -1.32151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45183491     iterations=     9 aa     0.360821         2.38607        -1.09298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88302827     iterations=     8 aa     0.343019E-02     1.86057         2.18606    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55640233     iterations=     8 aa    -0.787530        -1.48513        -2.11708    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88302449     iterations=    14 aa     -2.22926       -0.300133       -0.691321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81646791     iterations=     9 aa     -1.90981       -0.804670        -1.52554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95872920     iterations=    10 aa     -1.96300         1.51877         1.26613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79495480     iterations=     8 aa     -1.77636        0.945339         1.21073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79314625     iterations=     9 aa    -0.503770E-01    0.440861        -1.28305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03175035     iterations=     9 aa    -0.318363E-01   -0.766399E-02     3.10645    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88302449     iterations=    14 aa      1.10233       -0.644744        -2.29504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11812154     iterations=    10 aa     -2.27725         1.86271        0.906770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02192877     iterations=     8 aa     0.674232         1.95721         1.85409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70650180     iterations=     8 aa     -1.76051        -2.02398        0.304523    
guidesymopt> BEST orientation guidesym value     -20.88302449     for aa     -2.229264760       -0.3001330582       -0.6913214754     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5809124     RMS=    0.7744451510E-02
guidesymcheck> mean and sd:         0.4552428603        0.4074606719 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.6849387682        1.6849387682       -3.5937026573
      53        2.2343742860        2.2343742860       -3.4474803935
guidesymcheck> suggest replacing atom       53 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23796 E=     -120.8905700857 steps=   74 RMS= 0.60917E-02                               t=     1453.0
guidesymcheck> suggest replacing atom       44 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23797 E=     -119.7451865030 steps=   51 RMS= 0.79540E-02                               t=     1453.1
guidesymcheck> mean and sd:         0.4268460309        0.3410517634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4818299708        3.7162042568       -2.6027634401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23798 E=    -118.788039159694     steps=   90 RMS= 0.68998E-02 Markov E=    -121.580912411753     t=     1453.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23799 E=    -121.096067375701     steps=  109 RMS= 0.72216E-02 Markov E=    -121.580912411753     t=     1453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23800 E=    -121.384156183919     steps=   87 RMS= 0.71293E-02 Markov E=    -121.580912411753     t=     1453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23801 E=    -121.023307861040     steps=  143 RMS= 0.69436E-02 Markov E=    -121.580912411753     t=     1453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23802 E=    -119.063456647829     steps=   67 RMS= 0.66574E-02 Markov E=    -121.580912411753     t=     1453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23803 E=    -120.046520182474     steps=  155 RMS= 0.66578E-02 Markov E=    -121.580912411753     t=     1453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23804 E=    -120.512166535693     steps=   61 RMS= 0.67311E-02 Markov E=    -121.580912411753     t=     1453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23805 E=    -120.442115805597     steps=   87 RMS= 0.77201E-02 Markov E=    -121.580912411753     t=     1453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23806 E=    -119.476354263821     steps=   94 RMS= 0.77803E-02 Markov E=    -121.580912411753     t=     1453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23807 E=    -121.580853450650     steps=   47 RMS= 0.71307E-02 Markov E=    -121.580912411753     t=     1453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23808 E=    -120.484067696046     steps=  124 RMS= 0.62973E-02 Markov E=    -121.580853450650     t=     1453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23809 E=    -120.446761825400     steps=   59 RMS= 0.68174E-02 Markov E=    -121.580853450650     t=     1453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23810 E=    -119.730026045153     steps=  111 RMS= 0.62445E-02 Markov E=    -121.580853450650     t=     1453.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23811 E=    -121.025980414040     steps=   89 RMS= 0.75123E-02 Markov E=    -121.580853450650     t=     1453.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23812 E=    -121.186173362595     steps=  112 RMS= 0.73829E-02 Markov E=    -121.580853450650     t=     1453.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23813 E=    -121.582360889323     steps=   48 RMS= 0.79553E-02 Markov E=    -121.580853450650     t=     1453.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23814 E=    -119.933369099011     steps=   98 RMS= 0.76316E-02 Markov E=    -121.582360889323     t=     1454.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23815 E=    -120.514226371065     steps=   73 RMS= 0.60262E-02 Markov E=    -121.582360889323     t=     1454.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23816 E=    -119.405986741761     steps=  113 RMS= 0.65032E-02 Markov E=    -121.582360889323     t=     1454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23817 E=    -120.488623346607     steps=  107 RMS= 0.75134E-02 Markov E=    -121.582360889323     t=     1454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23818 E=    -121.580546352311     steps=   59 RMS= 0.73086E-02 Markov E=    -121.582360889323     t=     1454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23819 E=    -121.682920758773     steps=  122 RMS= 0.62791E-02 Markov E=    -121.580546352311     t=     1454.3
guidesymopt> initial guidesym value for identity orientation=    -19.77665692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36199636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73122288     iterations=    17 aa      1.37529       -0.753855        -1.19520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75738170     iterations=     8 aa    -0.752867       -0.985238       -0.136665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90302990     iterations=     7 aa    -0.561175        0.170570        0.451068E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92329798     iterations=     7 aa    -0.526217        0.715004         1.04035    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36199636     iterations=    10 aa     0.941895        0.242781        -1.02246    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36199636     iterations=    10 aa     -2.13017         1.73327        -1.36754    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36199636     iterations=     7 aa     0.559572E-01     1.00249         1.30946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79608978     iterations=    19 aa      1.96114       -0.385755         2.67452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19436931     iterations=     9 aa     -2.25114        0.183523        0.739892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77179766     iterations=     7 aa      1.60925        -1.46698         1.19656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34483496     iterations=    10 aa     -1.05948        -2.32057        -1.16650    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36199636     iterations=    13 aa    -0.211451         1.05502         1.76818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19696141     iterations=     7 aa     -1.32450         2.28005         1.08727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79608978     iterations=    17 aa      2.32916        -1.63558        -2.01964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95462234     iterations=     8 aa      1.18474         2.30856       -0.951999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03689577     iterations=    15 aa      2.12627        -1.65365        -1.11837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65103058     iterations=     6 aa    -0.951045        0.656638        -1.58034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79213755     iterations=     9 aa    -0.569989         2.01129        -1.21700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97304574     iterations=    13 aa    -0.758788       -0.385438        -3.00973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72157770     iterations=     8 aa     -1.11362         1.45493        -1.45298    
guidesymopt> BEST orientation guidesym value     -20.36199636     for aa     0.9418947158        0.2427812972        -1.022458660     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6829208     RMS=    0.6279149076E-02
guidesymcheck> mean and sd:         0.4504994601        0.2925015184 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.3308473634        1.3308473634       -3.0964157337
guidesymcheck> mean and sd:         0.4480712015        0.2926452872 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.3861488901        2.2789323148       -3.2791833382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23820 E=    -120.526209224913     steps=   87 RMS= 0.68642E-02 Markov E=    -121.682920758773     t=     1454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23821 E=    -121.235891253791     steps=   81 RMS= 0.68022E-02 Markov E=    -121.682920758773     t=     1454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23822 E=    -120.394520467672     steps=   64 RMS= 0.51288E-02 Markov E=    -121.682920758773     t=     1454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23823 E=    -121.617386222108     steps=   98 RMS= 0.73708E-02 Markov E=    -121.682920758773     t=     1454.5
guidesymopt> initial guidesym value for identity orientation=    -19.87534576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09003981    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12832588     iterations=    13 aa      2.36047         1.32318        0.506780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90819317     iterations=     8 aa    -0.564101         1.29108        0.677898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86304083     iterations=    17 aa     0.870766E-01     2.81741        0.247413E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88649568     iterations=    13 aa    -0.258410E-01   -0.486257E-01    -1.81568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09679528     iterations=     8 aa      2.17374        0.842587       -0.202232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91586188     iterations=    15 aa      2.14915        -1.44699        0.617075    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46931633     iterations=     9 aa     0.577412         1.11506        -2.25504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05737653     iterations=     8 aa    -0.944205         2.14990       -0.163480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07843984     iterations=     9 aa    -0.147730         2.02117       -0.912421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30448893     iterations=     9 aa    -0.481444         2.41259        0.921249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87265786     iterations=    22 aa    -0.142668         2.15471        -2.13144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26872449     iterations=     7 aa    -0.422272        -1.12995        -2.16843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91586188     iterations=     8 aa    -0.746377        0.261463         1.94384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26872449     iterations=    13 aa     -1.49348       -0.902704        -3.22319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12832588     iterations=     7 aa      1.56233        -2.19661       -0.482357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69010140     iterations=    15 aa     0.172123E-01    0.917340         2.60490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15827297     iterations=     7 aa     0.539778         2.59777       -0.459681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97023646     iterations=    20 aa      2.02164        0.598065        -1.21822    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.46931633     iterations=     8 aa     0.296710         1.11634        -1.87746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12832588     iterations=    11 aa    -0.540090        0.137580E-02    0.465879    
guidesymopt> BEST orientation guidesym value     -20.46931633     for aa     0.2967097168         1.116343317        -1.877460958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6173862     RMS=    0.7370752272E-02
guidesymcheck> mean and sd:         0.4703907735        0.3278818432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5202126574        1.5202126574       -3.7385934514
guidesymcheck> mean and sd:         0.4828249333        0.3479690071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5790127055        1.6299672893       -3.3323979910
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23824 E=    -120.147954477119     steps=   92 RMS= 0.79754E-02 Markov E=    -121.617386222108     t=     1454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23825 E=    -120.651097198782     steps=   74 RMS= 0.64981E-02 Markov E=    -121.617386222108     t=     1454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23826 E=    -120.579180267667     steps=   75 RMS= 0.72038E-02 Markov E=    -121.617386222108     t=     1454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23827 E=    -121.617757594441     steps=   68 RMS= 0.63720E-02 Markov E=    -121.617386222108     t=     1454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23828 E=    -119.895673921985     steps=   96 RMS= 0.51061E-02 Markov E=    -121.617757594441     t=     1454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23829 E=    -120.864978795355     steps=   64 RMS= 0.72677E-02 Markov E=    -121.617757594441     t=     1454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23830 E=    -120.021683363065     steps=   76 RMS= 0.64992E-02 Markov E=    -121.617757594441     t=     1454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23831 E=    -120.076150438588     steps=  119 RMS= 0.73244E-02 Markov E=    -121.617757594441     t=     1454.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23832 E=    -120.792189594332     steps=   89 RMS= 0.57377E-02 Markov E=    -121.617757594441     t=     1455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23833 E=    -120.526641435434     steps=   53 RMS= 0.68114E-02 Markov E=    -121.617757594441     t=     1455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23834 E=    -121.295262069292     steps=   60 RMS= 0.53177E-02 Markov E=    -121.617757594441     t=     1455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23835 E=    -121.255499435020     steps=   82 RMS= 0.61025E-02 Markov E=    -121.617757594441     t=     1455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23836 E=    -121.617758230291     steps=   80 RMS= 0.59475E-02 Markov E=    -121.617757594441     t=     1455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23837 E=    -120.433692523316     steps=  118 RMS= 0.49750E-02 Markov E=    -121.617758230291     t=     1455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23838 E=    -121.610466604084     steps=   89 RMS= 0.75477E-02 Markov E=    -121.617758230291     t=     1455.2
guidesymopt> initial guidesym value for identity orientation=    -19.84148693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70841882    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70841882     iterations=    19 aa     0.882553        -2.36719         1.14609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74410290     iterations=    17 aa    -0.707249        0.360899        -2.84925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99877529     iterations=     7 aa      1.61956        0.417955        0.579011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16369083     iterations=    23 aa     -2.44742        0.338217        0.886564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43241410     iterations=    14 aa      1.44789        0.273010         2.22163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99877529     iterations=    11 aa     0.400373        -1.98374        -1.78733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01515237     iterations=     9 aa      2.01300         1.87105        0.655731    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73173675     iterations=     9 aa    -0.906964        0.436007        0.610566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70841882     iterations=    15 aa      1.00729        -2.34710         1.18260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83703365     iterations=     8 aa    -0.722839         2.00790        -1.76263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14580474     iterations=     8 aa    -0.514480        -2.42151        -1.54166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83703365     iterations=     8 aa     -1.69993        0.341093       -0.376759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34767073     iterations=    13 aa    -0.857926       -0.459394       -0.575014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19283051     iterations=    11 aa      1.82308         1.31934        0.122678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34767073     iterations=    20 aa      1.08348         1.91170        0.284136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91960569     iterations=    10 aa     0.169194        -1.97876        0.368510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74410290     iterations=    14 aa    -0.251967       -0.479670        0.162967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92224926     iterations=     9 aa      1.19290        -1.45431         1.04881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70841882     iterations=     8 aa     -2.32764       -0.160614       -0.757055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19283051     iterations=    19 aa      2.20874        0.505512       -0.308011    
guidesymopt> BEST orientation guidesym value     -20.73173675     for aa    -0.9069637322        0.4360069883        0.6105657127     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6104666     RMS=    0.7547687907E-02
guidesymcheck> mean and sd:         0.4528713241        0.3628526896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4513945231        0.3542093650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23839 E=    -121.609020909249     steps=   74 RMS= 0.73357E-02 Markov E=    -121.610466604084     t=     1455.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23840 E=    -120.593749085765     steps=   81 RMS= 0.71765E-02 Markov E=    -121.609020909249     t=     1455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23841 E=    -121.421821937848     steps=   91 RMS= 0.60357E-02 Markov E=    -121.609020909249     t=     1455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23842 E=    -120.585222983046     steps=   76 RMS= 0.67469E-02 Markov E=    -121.609020909249     t=     1455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23843 E=    -119.631223237032     steps=   79 RMS= 0.41624E-02 Markov E=    -121.609020909249     t=     1455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23844 E=    -119.110759682228     steps=  141 RMS= 0.66790E-02 Markov E=    -121.609020909249     t=     1455.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23845 E=    -121.617194878676     steps=   69 RMS= 0.74891E-02 Markov E=    -121.609020909249     t=     1455.6
guidesymopt> initial guidesym value for identity orientation=    -19.82606479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36542647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14787611     iterations=     9 aa      1.19643         1.92422        0.597966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14787611     iterations=    25 aa    -0.872402       -0.360091       -0.145961    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72832735     iterations=    12 aa     -2.60148        -1.49487        -1.56125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00307255     iterations=    11 aa     0.924540       -0.826019         1.09520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56034555     iterations=    30 aa    -0.768648         3.20986        -1.41035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08298283     iterations=     8 aa    -0.942122E-01     1.08566         2.46323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70483813     iterations=    22 aa    -0.520594         2.94176        0.573020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56034555     iterations=    13 aa      1.04938       -0.284469        -1.88164    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72832735     iterations=    15 aa    -0.341309        0.957695       -0.797219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24236745     iterations=     7 aa      1.14494        0.136211         2.38327    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04019559     iterations=     9 aa    -0.292325       -0.753672         2.76360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05544314     iterations=    11 aa     0.171447        -2.26667        -1.30261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08298283     iterations=    10 aa     0.820375        0.398962E-01   -0.532732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07368710     iterations=     7 aa      2.38746        0.374253        -1.28073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36378003     iterations=    10 aa     0.702072        -1.09096         2.42565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36542647     iterations=    12 aa     -1.54984         1.32966        0.499804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36542647     iterations=     8 aa     -1.00817        -1.03651        -2.14376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14787611     iterations=    16 aa    -0.722528       -0.618762        0.439600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21921110     iterations=    12 aa      1.10405        0.512590         2.44408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04019559     iterations=    13 aa      2.18413        -1.40745       -0.250355    
guidesymopt> BEST orientation guidesym value     -20.72832735     for aa     -2.601479459        -1.494867081        -1.561247534     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6171949     RMS=    0.7489148104E-02
guidesymcheck> mean and sd:         0.4535226780        0.3636871591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5620618557        1.5620618557       -3.7358619080
guidesymcheck> mean and sd:         0.4487181459        0.3549151782 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5943800413        3.1564418970       -3.7358619080
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23846 E=    -121.365625302477     steps=  102 RMS= 0.59924E-02 Markov E=    -121.617194878676     t=     1455.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23847 E=    -121.120131422411     steps=   82 RMS= 0.66451E-02 Markov E=    -121.617194878676     t=     1455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23848 E=    -119.695167497361     steps=   97 RMS= 0.51883E-02 Markov E=    -121.617194878676     t=     1455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23849 E=    -120.983799904014     steps=   78 RMS= 0.78905E-02 Markov E=    -121.617194878676     t=     1455.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23850 E=    -121.611690660181     steps=  109 RMS= 0.69456E-02 Markov E=    -121.617194878676     t=     1455.9
guidesymopt> initial guidesym value for identity orientation=    -19.83603471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59966864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03857230     iterations=    11 aa     -2.18378         1.19505       -0.772917    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92329228     iterations=     8 aa      1.43510       -0.616054E-01   -0.153292    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59966864     iterations=    18 aa     -2.23675         1.43647        -1.27765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73015840     iterations=     9 aa    -0.815040E-01   -0.395369         2.28761    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70504530     iterations=    13 aa     -3.58104        0.717412E-01    -1.34206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97994640     iterations=     7 aa     0.263349        0.476482        -2.55894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97994640     iterations=     7 aa      2.37189        -1.38329        0.136749    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70504530     iterations=     7 aa    -0.170389        -2.32155       -0.929157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40624389     iterations=     9 aa     -1.92420        0.882630        0.831271    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97994640     iterations=     8 aa    -0.470335       -0.269362         2.54107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81393538     iterations=    12 aa      1.00203         1.11137         1.90446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32657412     iterations=    16 aa     -1.00697       -0.208216        -1.08746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22716952     iterations=    10 aa     0.477411       -0.765042       -0.234904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15576264     iterations=    13 aa      2.19822        0.334465       -0.362695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88301531     iterations=     8 aa     -1.36455        -2.18784       -0.652490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86665469     iterations=    13 aa     0.883007        0.896751        -1.04553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59966864     iterations=     9 aa    -0.367800        -2.28686        0.672258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07899804     iterations=    11 aa     0.829344         1.97017        -1.37402    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70504530     iterations=    12 aa      1.95997       -0.971346        0.387632    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70504530     iterations=    17 aa     -2.41155        -1.65201        -1.53659    
guidesymopt> BEST orientation guidesym value     -20.70504530     for aa     -2.411549304        -1.652007156        -1.536593927     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6116907     RMS=    0.6945565199E-02
guidesymcheck> mean and sd:         0.4541041686        0.3608047153 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6708866929        1.6708866929       -3.7263379999
guidesymcheck> mean and sd:         0.4393812032        0.3477986364 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7328741038        3.4037607967       -3.7263379999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23851 E=    -119.964731954746     steps=  158 RMS= 0.60823E-02 Markov E=    -121.611690660181     t=     1456.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23852 E=    -120.046917503385     steps=  164 RMS= 0.69590E-02 Markov E=    -121.611690660181     t=     1456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23853 E=    -120.754086215559     steps=   69 RMS= 0.62826E-02 Markov E=    -121.611690660181     t=     1456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23854 E=    -121.609958995267     steps=   65 RMS= 0.73776E-02 Markov E=    -121.611690660181     t=     1456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23855 E=    -120.857420925401     steps=  116 RMS= 0.65787E-02 Markov E=    -121.609958995267     t=     1456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23856 E=    -120.138788507126     steps=  145 RMS= 0.67683E-02 Markov E=    -121.609958995267     t=     1456.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23857 E=    -120.195227568977     steps=  133 RMS= 0.75244E-02 Markov E=    -121.609958995267     t=     1456.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23858 E=    -121.063785648755     steps=   53 RMS= 0.60056E-02 Markov E=    -121.609958995267     t=     1456.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23859 E=    -120.748889295436     steps=  101 RMS= 0.49371E-02 Markov E=    -121.609958995267     t=     1456.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23860 E=    -120.853541375812     steps=   98 RMS= 0.62570E-02 Markov E=    -121.609958995267     t=     1456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23861 E=    -120.303629080629     steps=   65 RMS= 0.59150E-02 Markov E=    -121.609958995267     t=     1456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23862 E=    -120.917161297716     steps=   83 RMS= 0.61135E-02 Markov E=    -121.609958995267     t=     1456.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23863 E=    -120.323333412922     steps=  120 RMS= 0.73560E-02 Markov E=    -121.609958995267     t=     1456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23864 E=    -119.603045418768     steps=   66 RMS= 0.67206E-02 Markov E=    -121.609958995267     t=     1456.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23865 E=    -121.231968065036     steps=  119 RMS= 0.63274E-02 Markov E=    -121.609958995267     t=     1456.8
guidesymopt> initial guidesym value for identity orientation=    -19.56774404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26169972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08223537     iterations=    12 aa     0.993189        -1.20717         2.24390    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44687951     iterations=    15 aa     0.440512         1.08632        -2.17129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81730148     iterations=    11 aa      1.26424         1.37793       -0.838662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85203249     iterations=    19 aa     0.686381         1.28507         1.51050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89227785     iterations=    16 aa      2.11180       -0.453681         2.20250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86993789     iterations=    13 aa      1.51295        0.850100         2.16589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74789500     iterations=     9 aa    -0.603720        -2.25755        0.150531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67380242     iterations=    13 aa     -2.45954        -1.85028        0.352796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83977764     iterations=    11 aa      1.52583        0.876009        -1.87213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08223537     iterations=     9 aa    -0.344371         2.07770         1.02102    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44687951     iterations=    20 aa    -0.102570         1.00085        -1.29904    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44687951     iterations=    16 aa      1.27506        0.921939        -3.08604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30624987     iterations=    12 aa     0.420820         2.17504        0.782101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83977764     iterations=    13 aa     0.633874        -1.59990        0.356318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30624987     iterations=    12 aa     -1.10220        0.861692        -2.41895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89227785     iterations=    22 aa     -1.93717        0.735224         1.99354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81730148     iterations=     7 aa     0.156259        -1.35788        0.444756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79954079     iterations=    15 aa     -1.44437       -0.626498        0.879564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26169972     iterations=    13 aa    -0.284059       -0.941358        -1.65209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30860794     iterations=    12 aa     0.928856        0.209314        -1.01736    
guidesymopt> BEST orientation guidesym value     -20.44687951     for aa      1.275062710        0.9219393040        -3.086037072     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2319681     RMS=    0.6327422524E-02
guidesymcheck> mean and sd:         0.4755357902        0.3410062835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9371417422        1.9371417422       -3.5649679689
guidesymcheck> mean and sd:         0.4665037860        0.3361097196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7642626281        3.7014043703       -3.5649679689
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23866 E=    -121.135263628606     steps=   81 RMS= 0.65720E-02 Markov E=    -121.231968065036     t=     1456.9
guidesymopt> initial guidesym value for identity orientation=    -19.59514288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25965500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01561221     iterations=     8 aa    -0.642443E-01    -2.82547       -0.821898    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84939242     iterations=     9 aa     -2.29943        0.436149         1.40279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77176265     iterations=     5 aa      2.03001        -1.84792        0.322940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81503114     iterations=    17 aa     0.533587        -2.63650         1.65559    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25965500     iterations=    17 aa     -2.44201        0.458287        0.929112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67556923     iterations=    12 aa     -1.69868         2.39605       -0.905728E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71645183     iterations=    10 aa    -0.741333E-01    -1.92284        -2.24496    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44803166     iterations=    10 aa      2.24024       -0.496329        0.567452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87830208     iterations=    19 aa      1.44908       -0.727259        -1.46552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93395640     iterations=    12 aa    -0.310303         1.58425        0.584305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41762735     iterations=    12 aa     0.198430E-01    0.976121         1.40054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90047617     iterations=     8 aa      2.22819       -0.578362        -2.01757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41762735     iterations=     9 aa     -2.36993       -0.132436       -0.764300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98830006     iterations=    13 aa      1.23815       -0.810722        -1.21269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25965500     iterations=    10 aa     -2.53720        0.160007         1.02627    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44803166     iterations=     8 aa    -0.923076        0.220004        0.953486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25965500     iterations=    16 aa    -0.985085E-01   -0.896788        -1.01501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37724925     iterations=    17 aa      1.80403         1.10382       -0.201260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37724925     iterations=    21 aa      2.17775        0.253088       -0.704922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77176265     iterations=     7 aa    -0.978537E-01    0.432890       -0.120232    
guidesymopt> BEST orientation guidesym value     -20.44803166     for aa      2.240240649       -0.4963292558        0.5674520481     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1352636     RMS=    0.6572048501E-02
guidesymcheck> mean and sd:         0.4788610872        0.3407259840 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8709050609        1.8709050609       -3.5370484366
guidesymcheck> mean and sd:         0.5050473879        0.4075994663 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.6750103837        4.5459154446       -3.5370484366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23867 E=    -119.251486814818     steps=   90 RMS= 0.65239E-02 Markov E=    -121.135263628606     t=     1457.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23868 E=    -120.130792726858     steps=  115 RMS= 0.66211E-02 Markov E=    -121.135263628606     t=     1457.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23869 E=    -120.190814509938     steps=  129 RMS= 0.54933E-02 Markov E=    -121.135263628606     t=     1457.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23870 E=    -120.158565857853     steps=   92 RMS= 0.69226E-02 Markov E=    -121.135263628606     t=     1457.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23871 E=    -121.044779712720     steps=   95 RMS= 0.65890E-02 Markov E=    -121.135263628606     t=     1457.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23872 E=    -117.742935544296     steps=  125 RMS= 0.72161E-02 Markov E=    -121.135263628606     t=     1457.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23873 E=    -119.544276770553     steps=  111 RMS= 0.62551E-02 Markov E=    -121.135263628606     t=     1457.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23874 E=    -119.275600224819     steps=  144 RMS= 0.74850E-02 Markov E=    -121.135263628606     t=     1457.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23875 E=    -121.148517134373     steps=   86 RMS= 0.64424E-02 Markov E=    -121.135263628606     t=     1457.5
guidesymopt> initial guidesym value for identity orientation=    -19.75145169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31109351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11865222     iterations=    16 aa     0.641910E-01    0.748869         1.83303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30518563     iterations=    10 aa      1.78313        -1.03471         1.69271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37148819     iterations=    29 aa    -0.690540       -0.676472       -0.237167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00918715     iterations=    11 aa     0.787021         1.27708        0.456335E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60368925     iterations=    12 aa      1.07475       -0.438274        -2.06560    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74031412     iterations=    13 aa      1.87317        -1.19244        0.253987    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74031412     iterations=    14 aa     -1.08430       -0.375274         2.06044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41899315     iterations=     7 aa     -1.84581        -2.15860         1.54975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31109351     iterations=     7 aa     -2.51354       -0.953822         1.21006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95572628     iterations=    10 aa     0.603785        -1.97029         2.21997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00286051     iterations=    14 aa     -1.47399         1.15984         1.06960    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74031412     iterations=    19 aa      1.09952        -1.93275       -0.285089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05689690     iterations=     8 aa     0.235379        -1.39863        0.518044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07673042     iterations=     6 aa    -0.795432         2.20060        -1.87688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15599954     iterations=    15 aa     0.903461         1.68229         1.44411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95565832     iterations=    12 aa     -2.72544        0.168671         1.54148    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41899315     iterations=     7 aa     0.218674         2.30164       -0.960906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30759342     iterations=    24 aa      1.43494        -2.24505       -0.441267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30759342     iterations=     9 aa     0.663636        -2.67520       -0.632717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31109351     iterations=     6 aa    -0.785839       -0.860945        -2.45037    
guidesymopt> BEST orientation guidesym value     -20.74031412     for aa      1.873172900        -1.192443924        0.2539867393     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1485171     RMS=    0.6442424491E-02
guidesymcheck> mean and sd:         0.4232570652        0.2960468382 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444771964        0.3148305427 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23876 E=    -121.502011741594     steps=  106 RMS= 0.56078E-02 Markov E=    -121.148517134373     t=     1457.6
guidesymopt> initial guidesym value for identity orientation=    -19.38830313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98701678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86114291     iterations=     8 aa     -1.56898        -1.04783        -1.22163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66152303     iterations=     8 aa     0.151055       -0.202746       -0.948429E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.08357722     iterations=    16 aa    -0.621747        -1.13242        -2.29991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99856999     iterations=    16 aa      2.19756         1.70072        0.661449    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.15919804     iterations=    17 aa      1.69450         1.25534       -0.120921    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55171745     iterations=     9 aa     -1.05679       -0.409395         2.09665    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55171745     iterations=     8 aa      2.39003        0.655802         1.05474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66152303     iterations=     9 aa     0.308655        0.100242         2.37786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80458568     iterations=     7 aa     0.106526E-01    0.733168         2.17627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03118615     iterations=    11 aa     0.364419        -1.09636         1.70089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81721253     iterations=     9 aa      1.22532        -1.42928        -1.39125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99856999     iterations=    10 aa    -0.260862        0.542609        -1.48945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66152303     iterations=     9 aa    -0.284093       -0.258278        -3.01839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37874167     iterations=    10 aa     -2.33828        0.177354E-01   -0.841359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07735534     iterations=     8 aa    -0.363539         2.10749         1.01162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71179653     iterations=     8 aa     0.299931         1.72568       -0.524160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86114291     iterations=    10 aa    -0.113100         1.42910        0.350830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83339416     iterations=    19 aa     0.795641        -1.45654        -2.00509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37874167     iterations=    12 aa    -0.183484         1.08016         1.76380    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55171745     iterations=    11 aa    -0.255172        0.921135       -0.972255    
guidesymopt> BEST orientation guidesym value     -20.55171745     for aa     -1.056787056       -0.4093947779         2.096650014     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5020117     RMS=    0.5607804938E-02
guidesymcheck> mean and sd:         0.4441984636        0.3598743297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.3091230950        2.3091230950       -2.9525400050
guidesymcheck> mean and sd:         0.4338357469        0.3479648648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2049308067        4.5140539018       -2.9525400050
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23877 E=    -119.623878301199     steps=   94 RMS= 0.75691E-02 Markov E=    -121.502011741594     t=     1457.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23878 E=    -120.879730296148     steps=  108 RMS= 0.73035E-02 Markov E=    -121.502011741594     t=     1457.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23879 E=    -121.200965898136     steps=   86 RMS= 0.69411E-02 Markov E=    -121.502011741594     t=     1457.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23880 E=    -121.500815695389     steps=  121 RMS= 0.67631E-02 Markov E=    -121.502011741594     t=     1457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23881 E=    -121.499337215910     steps=   58 RMS= 0.78415E-02 Markov E=    -121.500815695389     t=     1458.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23882 E=    -121.450940004998     steps=   87 RMS= 0.76590E-02 Markov E=    -121.499337215910     t=     1458.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23883 E=    -120.073791774501     steps=  104 RMS= 0.68697E-02 Markov E=    -121.499337215910     t=     1458.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23884 E=    -121.501528674643     steps=   84 RMS= 0.75867E-02 Markov E=    -121.499337215910     t=     1458.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23885 E=    -120.211369099325     steps=  161 RMS= 0.54042E-02 Markov E=    -121.501528674643     t=     1458.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23886 E=    -120.569148714987     steps=   87 RMS= 0.69905E-02 Markov E=    -121.501528674643     t=     1458.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23887 E=    -119.397237871578     steps=  115 RMS= 0.70169E-02 Markov E=    -121.501528674643     t=     1458.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23888 E=    -120.718845596467     steps=   95 RMS= 0.62913E-02 Markov E=    -121.501528674643     t=     1458.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23889 E=    -119.765985049623     steps=   90 RMS= 0.71420E-02 Markov E=    -121.501528674643     t=     1458.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23890 E=    -119.887725699599     steps=   91 RMS= 0.68517E-02 Markov E=    -121.501528674643     t=     1458.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23891 E=    -120.929690920070     steps=   76 RMS= 0.72683E-02 Markov E=    -121.501528674643     t=     1458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23892 E=    -120.258658773474     steps=  159 RMS= 0.74074E-02 Markov E=    -121.501528674643     t=     1458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23893 E=    -121.191184583597     steps=   57 RMS= 0.74119E-02 Markov E=    -121.501528674643     t=     1458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23894 E=    -120.526299170734     steps=   84 RMS= 0.76993E-02 Markov E=    -121.501528674643     t=     1458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23895 E=    -121.501194704788     steps=   64 RMS= 0.76608E-02 Markov E=    -121.501528674643     t=     1458.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23896 E=    -121.107346460627     steps=  102 RMS= 0.79111E-02 Markov E=    -121.501194704788     t=     1458.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23897 E=    -119.171062286862     steps=   99 RMS= 0.69054E-02 Markov E=    -121.501194704788     t=     1458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23898 E=    -121.500795486000     steps=   67 RMS= 0.72624E-02 Markov E=    -121.501194704788     t=     1458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23899 E=    -119.653693642619     steps=   85 RMS= 0.69130E-02 Markov E=    -121.500795486000     t=     1459.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23900 E=    -120.826820029678     steps=   70 RMS= 0.71316E-02 Markov E=    -121.500795486000     t=     1459.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23901 E=    -121.104997725019     steps=   63 RMS= 0.55906E-02 Markov E=    -121.500795486000     t=     1459.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23902 E=    -120.590638493921     steps=   96 RMS= 0.70279E-02 Markov E=    -121.500795486000     t=     1459.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23903 E=    -120.361820557489     steps=   70 RMS= 0.77585E-02 Markov E=    -121.500795486000     t=     1459.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23904 E=    -121.239943699336     steps=   68 RMS= 0.79300E-02 Markov E=    -121.500795486000     t=     1459.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23905 E=    -121.501732000589     steps=   72 RMS= 0.71716E-02 Markov E=    -121.500795486000     t=     1459.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23906 E=    -121.501318845506     steps=   67 RMS= 0.73259E-02 Markov E=    -121.501732000589     t=     1459.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23907 E=    -121.041683306984     steps=  101 RMS= 0.75114E-02 Markov E=    -121.501318845506     t=     1459.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23908 E=    -120.987140779682     steps=  105 RMS= 0.67131E-02 Markov E=    -121.501318845506     t=     1459.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23909 E=    -121.501411909053     steps=   55 RMS= 0.70116E-02 Markov E=    -121.501318845506     t=     1459.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23910 E=    -121.317880041103     steps=  134 RMS= 0.79036E-02 Markov E=    -121.501411909053     t=     1459.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23911 E=    -120.492010293061     steps=  200 RMS= 0.76871E-02 Markov E=    -121.501411909053     t=     1459.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23912 E=    -120.711288003650     steps=  141 RMS= 0.73139E-02 Markov E=    -121.501411909053     t=     1459.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23913 E=    -121.502710771914     steps=   73 RMS= 0.68481E-02 Markov E=    -121.501411909053     t=     1459.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23914 E=    -120.082771260994     steps=   76 RMS= 0.71424E-02 Markov E=    -121.502710771914     t=     1459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23915 E=    -120.854366331714     steps=  103 RMS= 0.71072E-02 Markov E=    -121.502710771914     t=     1459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23916 E=    -121.131339803417     steps=  132 RMS= 0.60846E-02 Markov E=    -121.502710771914     t=     1459.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23917 E=    -121.504718921430     steps=   79 RMS= 0.67615E-02 Markov E=    -121.502710771914     t=     1460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23918 E=    -119.848072998546     steps=  106 RMS= 0.63225E-02 Markov E=    -121.504718921430     t=     1460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23919 E=    -121.368941678290     steps=  146 RMS= 0.74340E-02 Markov E=    -121.504718921430     t=     1460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23920 E=    -120.895756568464     steps=  163 RMS= 0.74853E-02 Markov E=    -121.504718921430     t=     1460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23921 E=    -120.700027274003     steps=  136 RMS= 0.70419E-02 Markov E=    -121.504718921430     t=     1460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23922 E=    -121.512294698738     steps=   60 RMS= 0.57645E-02 Markov E=    -121.504718921430     t=     1460.3
guidesymopt> initial guidesym value for identity orientation=    -19.44814484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66546873    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66546873     iterations=    14 aa      1.91188        0.994329       -0.350315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35876163     iterations=    16 aa    -0.613352        0.717131       -0.743339E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73850299     iterations=     9 aa    -0.312653         1.70445        0.332185E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50091285     iterations=     6 aa    -0.300563         1.16508         2.08578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60191193     iterations=    15 aa     0.316251         2.68874        -1.59618    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66546873     iterations=     8 aa     0.607075        -1.16021         2.27283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50091285     iterations=    15 aa    -0.421909        -2.24974        0.791769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72630263     iterations=    19 aa     -1.26829         3.16814        0.285879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26478764     iterations=     9 aa      1.95945         1.38676       -0.148130    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66546873     iterations=     9 aa    -0.106096        -1.08088         1.26073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50091285     iterations=    27 aa     0.625941        -1.67704        -3.22995    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66546873     iterations=    16 aa     -1.13665        0.754867        -2.42477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.52055604     iterations=    13 aa     0.290842         1.32292        -1.03973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35876163     iterations=    16 aa      1.90950        -1.12663        0.323410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01024644     iterations=    17 aa     0.601710       -0.594918        0.498002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.62187207     iterations=    16 aa    -0.198222         2.97150       -0.741139E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14161872     iterations=    19 aa     0.778314       -0.609656        0.423694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06661926     iterations=     8 aa     -2.31892        0.322991E-01     1.33541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50091285     iterations=    14 aa     -2.23769       -0.207589       -0.646907    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66546873     iterations=    13 aa    -0.807691       -0.606270       -0.247150    
guidesymopt> BEST orientation guidesym value     -20.66546873     for aa     0.6070751892        -1.160206695         2.272833436     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5122947     RMS=    0.5764524479E-02
guidesymcheck> mean and sd:         0.4364600177        0.3369225726 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4328140088        0.3525041737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5435429895        2.6576404312       -3.3662357567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23923 E=    -120.546976535888     steps=   94 RMS= 0.75628E-02 Markov E=    -121.512294698738     t=     1460.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23924 E=    -120.437316369891     steps=   85 RMS= 0.74414E-02 Markov E=    -121.512294698738     t=     1460.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23925 E=    -121.537108996609     steps=   94 RMS= 0.58307E-02 Markov E=    -121.512294698738     t=     1460.5
guidesymopt> initial guidesym value for identity orientation=    -19.65820209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93867108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98362528     iterations=    10 aa     0.798415        0.763628        -1.52244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94934524     iterations=    10 aa     0.478619       -0.191120        -1.38779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94645161     iterations=    14 aa     -2.28120       -0.900911        0.685430    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93867108     iterations=    18 aa    -0.805283       -0.572171       -0.219263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25692192     iterations=    19 aa     0.162815        -2.49184       -0.328558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64852854     iterations=     9 aa     -1.38253        -1.54929        0.292159    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93867108     iterations=     9 aa     -1.06328        0.874065        -2.53593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94645161     iterations=     8 aa     0.152707E-01    -1.02317        -2.26148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79185650     iterations=    14 aa    -0.653555         2.54963        0.892456    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93867108     iterations=    12 aa      2.31410       -0.363588       -0.979983    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93867108     iterations=     8 aa     -1.10464        0.169253        -1.61609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06711571     iterations=     8 aa    -0.923234        -1.24759         1.49775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36804174     iterations=    13 aa      1.09156         1.85569        -1.35491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82971571     iterations=     6 aa      1.39012       -0.474839       -0.986145E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64852854     iterations=    16 aa    -0.351846         1.32333         2.15451    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93867108     iterations=    17 aa    -0.621052E-01     2.32779        0.947904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64852854     iterations=    11 aa     -2.10573       -0.240451       -0.597790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35098836     iterations=    11 aa      2.30264         1.18828         1.27574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64852854     iterations=    22 aa     0.357865         1.09387         1.16428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35098836     iterations=    21 aa      2.36705        0.816310         1.16881    
guidesymopt> BEST orientation guidesym value     -20.93867108     for aa    -0.6210520592E-01     2.327785352        0.9479035063     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5371090     RMS=    0.5830729840E-02
guidesymcheck> mean and sd:         0.4099877626        0.3407421203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5881879035        1.5881879035       -3.2187544281
guidesymcheck> mean and sd:         0.4026618116        0.3107529466 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23926 E=    -121.534235326134     steps=   76 RMS= 0.54217E-02 Markov E=    -121.537108996609     t=     1460.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23927 E=    -121.536801722223     steps=   47 RMS= 0.77623E-02 Markov E=    -121.534235326134     t=     1460.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23928 E=    -120.969705880466     steps=   72 RMS= 0.77462E-02 Markov E=    -121.536801722223     t=     1460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23929 E=    -121.539020324863     steps=  111 RMS= 0.57682E-02 Markov E=    -121.536801722223     t=     1460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23930 E=    -120.824738204465     steps=  145 RMS= 0.78952E-02 Markov E=    -121.539020324863     t=     1460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23931 E=    -118.756254888778     steps=   82 RMS= 0.70118E-02 Markov E=    -121.539020324863     t=     1460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23932 E=    -119.325640659833     steps=  123 RMS= 0.78089E-02 Markov E=    -121.539020324863     t=     1460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23933 E=    -118.847329306303     steps=  105 RMS= 0.69279E-02 Markov E=    -121.539020324863     t=     1461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23934 E=    -118.990704027704     steps=  110 RMS= 0.58621E-02 Markov E=    -121.539020324863     t=     1461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23935 E=    -121.534552024730     steps=   59 RMS= 0.53732E-02 Markov E=    -121.539020324863     t=     1461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23936 E=    -120.661808288151     steps=   63 RMS= 0.66622E-02 Markov E=    -121.534552024730     t=     1461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23937 E=    -121.537009439876     steps=   92 RMS= 0.62846E-02 Markov E=    -121.534552024730     t=     1461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23938 E=    -121.533984697470     steps=   52 RMS= 0.67392E-02 Markov E=    -121.537009439876     t=     1461.2
guidesymopt> initial guidesym value for identity orientation=    -19.72928317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79088250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25230012     iterations=    16 aa     0.905235       -0.272554        0.757080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88535580     iterations=    15 aa    -0.435577         2.80796       -0.285516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16311470     iterations=    11 aa     -1.16359       -0.863183        0.986117    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79088250     iterations=     7 aa     -1.12897        0.402154        -1.97425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35879616     iterations=     9 aa     -1.92160        -1.38181         1.83894    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79088250     iterations=    12 aa      2.30712       -0.194862       -0.926271    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25230012     iterations=    23 aa     0.123213         2.41254       -0.953882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39673257     iterations=    15 aa    -0.736939         1.07660         2.39768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31029018     iterations=     9 aa     -1.10994       -0.140752         1.68461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78599780     iterations=    13 aa     0.895540E-01   -0.108872E-01    -2.55824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71837989     iterations=    15 aa    -0.593311       -0.463648       -0.195787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27573060     iterations=     7 aa     0.347349         1.92427       -0.881748    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79088250     iterations=    11 aa     -1.09400        0.571822E-01    -1.46260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39673257     iterations=     7 aa      1.98834        -1.90592         1.45748    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79088250     iterations=    14 aa    -0.410142       -0.927943        0.737923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78599780     iterations=    14 aa     0.110944        -3.07840        0.450792E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25230012     iterations=    18 aa     -2.03965        0.920840        0.303343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91971797     iterations=    17 aa    -0.340219       -0.351537         3.13629    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79088250     iterations=    14 aa      2.11605        0.612420       -0.537842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16311470     iterations=    12 aa     -1.25420       -0.655390        0.728835    
guidesymopt> BEST orientation guidesym value     -20.79088250     for aa     -1.128970481        0.4021539427        -1.974246777     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5339847     RMS=    0.6739151306E-02
guidesymcheck> mean and sd:         0.4288959662        0.3293654394 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4603235729        1.4603235729       -2.7929114219
guidesymcheck> mean and sd:         0.4358195141        0.3569647640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7230400537        2.0806010720       -3.2039919426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23939 E=    -120.369014037186     steps=   84 RMS= 0.78569E-02 Markov E=    -121.533984697470     t=     1461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23940 E=    -119.616873033953     steps=   80 RMS= 0.79001E-02 Markov E=    -121.533984697470     t=     1461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23941 E=    -121.534820578855     steps=   60 RMS= 0.77874E-02 Markov E=    -121.533984697470     t=     1461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23942 E=    -121.204212709706     steps=   87 RMS= 0.77150E-02 Markov E=    -121.534820578855     t=     1461.4
guidesymopt> initial guidesym value for identity orientation=    -19.69109888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83673188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26339307     iterations=    17 aa     -2.58837       -0.668800         1.09112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00226413     iterations=     9 aa     0.367213        -1.79545        0.724238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26167394     iterations=    13 aa      1.84334        0.218470        -2.22181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26167394     iterations=     6 aa    -0.497225E-01     1.37967        0.130496    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83673188     iterations=    13 aa     0.110726        -1.22917         1.65188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33824444     iterations=     7 aa    -0.390759         1.30459         2.01008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28916809     iterations=     9 aa    -0.891903        0.222274         1.31161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25751820     iterations=     9 aa      1.67610        -1.82930        0.425537    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83673188     iterations=    12 aa    -0.184437        -1.14336         1.21547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97421780     iterations=    23 aa     -1.80478       -0.112540       -0.118302E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83673188     iterations=    15 aa     -1.17318        0.578955E-02    -1.31777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96942716     iterations=     9 aa    -0.295944         1.56277        -2.39694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24430860     iterations=    10 aa    -0.487022        -1.74126         1.90562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12701200     iterations=    19 aa      1.49434        0.705882        0.991680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56278304     iterations=    10 aa    -0.869659        0.165647        -1.76223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26167394     iterations=    11 aa      2.15463       -0.526339        -2.63683    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83673188     iterations=    11 aa      1.07147         1.78722        0.366919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33824444     iterations=    10 aa     -2.09757         1.18295        -1.40094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26339307     iterations=    12 aa     0.174289       -0.812888       -0.693566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81070859     iterations=    14 aa    -0.749853         2.88786        0.645182E-02
guidesymopt> BEST orientation guidesym value     -20.83673188     for aa     -1.173179096        0.5789554992E-02    -1.317765825     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2042127     RMS=    0.7714966976E-02
guidesymcheck> mean and sd:         0.4129326197        0.3091490351 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4091560106        0.2894738854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23943 E=    -120.102748961893     steps=   79 RMS= 0.49857E-02 Markov E=    -121.204212709706     t=     1461.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23944 E=    -120.084871780431     steps=   80 RMS= 0.57076E-02 Markov E=    -121.204212709706     t=     1461.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23945 E=    -120.533136191360     steps=   88 RMS= 0.67488E-02 Markov E=    -121.204212709706     t=     1461.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23946 E=    -120.393820299907     steps=  105 RMS= 0.48720E-02 Markov E=    -121.204212709706     t=     1461.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23947 E=    -120.191748266712     steps=   64 RMS= 0.58155E-02 Markov E=    -121.204212709706     t=     1461.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23948 E=    -120.413423322862     steps=  131 RMS= 0.59296E-02 Markov E=    -121.204212709706     t=     1461.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23949 E=    -119.747175866643     steps=   65 RMS= 0.77326E-02 Markov E=    -121.204212709706     t=     1461.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23950 E=    -120.788020659349     steps=   67 RMS= 0.65614E-02 Markov E=    -121.204212709706     t=     1461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23951 E=    -119.889970395406     steps=  103 RMS= 0.66399E-02 Markov E=    -121.204212709706     t=     1461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23952 E=    -120.823648985985     steps=  139 RMS= 0.61299E-02 Markov E=    -121.204212709706     t=     1462.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23953 E=    -120.824668148780     steps=   61 RMS= 0.73597E-02 Markov E=    -121.204212709706     t=     1462.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23954 E=    -120.372305437651     steps=   69 RMS= 0.61095E-02 Markov E=    -121.204212709706     t=     1462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23955 E=    -121.204728456328     steps=   74 RMS= 0.51994E-02 Markov E=    -121.204212709706     t=     1462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23956 E=    -120.314183531089     steps=   49 RMS= 0.70774E-02 Markov E=    -121.204728456328     t=     1462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23957 E=    -119.666092016769     steps=  113 RMS= 0.70080E-02 Markov E=    -121.204728456328     t=     1462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23958 E=    -121.204117945950     steps=   67 RMS= 0.68888E-02 Markov E=    -121.204728456328     t=     1462.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23959 E=    -121.203836070334     steps=   61 RMS= 0.74141E-02 Markov E=    -121.204117945950     t=     1462.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23960 E=    -121.204401399589     steps=   77 RMS= 0.61159E-02 Markov E=    -121.203836070334     t=     1462.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23961 E=    -120.604786325570     steps=   91 RMS= 0.56993E-02 Markov E=    -121.204401399589     t=     1462.4
guidesymopt> initial guidesym value for identity orientation=    -19.60165883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58753137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03239065     iterations=     8 aa     0.410555       -0.280538        -2.07601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19336805     iterations=    12 aa     0.120132        0.915908        -1.37652    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99553302     iterations=     8 aa     -1.37571       -0.770638        -2.68934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21609787     iterations=    24 aa     -2.35991       -0.583192         1.11208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21264463     iterations=    11 aa     -2.15127        0.350421        0.634344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37448466     iterations=    24 aa      2.60129        0.375164         2.18923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84480661     iterations=    18 aa    -0.104788        0.262321        -1.20095    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21609787     iterations=    23 aa      1.11275        0.178437         1.75895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00238623     iterations=     8 aa      1.18411         1.86002       -0.776457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21264463     iterations=    23 aa     0.759464         2.33127        -1.28410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00527795     iterations=    17 aa     -1.88297       -0.225811        0.848982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21264463     iterations=     7 aa     0.707054       -0.751023       -0.206642    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58753137     iterations=    11 aa    -0.632383       -0.869403        0.312152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25979516     iterations=    14 aa    -0.102797         2.54996        0.712808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23176755     iterations=    18 aa    -0.654703E-01    -2.42484       -0.307462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23683322     iterations=    11 aa    -0.662674        -1.97577        0.645297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23176755     iterations=     9 aa     -1.22263        -2.22617       -0.711499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23176755     iterations=    13 aa    -0.197205        0.712317       -0.693925E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58753137     iterations=    11 aa     -1.10505         1.17932        -2.72618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23176755     iterations=    24 aa     0.511656        0.687014        -1.79484    
guidesymopt> BEST orientation guidesym value     -20.58753137     for aa     -1.105054279         1.179320671        -2.726183412     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6047863     RMS=    0.5699258408E-02
guidesymcheck> mean and sd:         0.4329166076        0.3239353796 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4086113538        0.2757289015 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23962 E=    -119.712703795165     steps=   77 RMS= 0.79121E-02 Markov E=    -120.604786325570     t=     1462.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23963 E=    -119.638554984796     steps=   85 RMS= 0.56092E-02 Markov E=    -120.604786325570     t=     1462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23964 E=    -120.709425901502     steps=   59 RMS= 0.58158E-02 Markov E=    -120.604786325570     t=     1462.6
guidesymopt> initial guidesym value for identity orientation=    -20.09544843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66068033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23088693     iterations=    10 aa    -0.474571         3.18853        0.666833E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66068033     iterations=    17 aa     -1.44000        -1.16453        -2.48313    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68382318     iterations=     8 aa      1.10861        0.680059         2.13120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60678371     iterations=    16 aa      1.22715       -0.393271        -1.89241    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68382318     iterations=    12 aa      1.02404         1.01260         2.50817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38317301     iterations=     7 aa     -1.02146        -1.31044         1.83822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24651925     iterations=    12 aa    -0.185999         2.05523        -1.33108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31899407     iterations=    13 aa     0.759009       -0.449765        0.886368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23088693     iterations=    11 aa     0.794098E-01    0.963049E-01    -2.59874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32556694     iterations=    11 aa     -2.36629        -1.50662        0.699182E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32556694     iterations=     8 aa     0.925400E-01    0.359769         1.51777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63519109     iterations=    17 aa      2.10406         1.33510       -0.360522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66068033     iterations=    26 aa     -2.09629       -0.167098         1.31732    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68382318     iterations=    26 aa      1.09684        0.742591         2.20648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55461333     iterations=    15 aa    -0.124996        -2.53252       -0.669622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55461333     iterations=    10 aa      2.59448        0.504912        0.871747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60678371     iterations=    14 aa     -1.15609        -1.72507        0.272732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55461333     iterations=    10 aa    -0.231280E-01    0.785914        -1.30901    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68382318     iterations=    11 aa     0.706304       -0.761260       -0.318781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60725942     iterations=     8 aa    -0.366982        -2.15096        0.673832    
guidesymopt> BEST orientation guidesym value     -20.68382318     for aa     0.7063043230       -0.7612600807       -0.3187805002     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7094259     RMS=    0.5815805831E-02
guidesymcheck> mean and sd:         0.4636244002        0.3324853891 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4845736361        0.3467920353 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23965 E=    -120.711174036619     steps=   92 RMS= 0.59694E-02 Markov E=    -120.709425901502     t=     1462.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23966 E=    -120.311028520036     steps=   91 RMS= 0.72761E-02 Markov E=    -120.711174036619     t=     1462.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23967 E=    -119.616816331992     steps=  156 RMS= 0.63211E-02 Markov E=    -120.711174036619     t=     1462.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23968 E=    -119.868212430732     steps=   84 RMS= 0.72168E-02 Markov E=    -120.711174036619     t=     1462.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23969 E=    -120.373976586550     steps=   79 RMS= 0.53883E-02 Markov E=    -120.711174036619     t=     1462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23970 E=    -118.786678392891     steps=   68 RMS= 0.75637E-02 Markov E=    -120.711174036619     t=     1462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23971 E=    -119.329773878398     steps=   83 RMS= 0.66856E-02 Markov E=    -120.711174036619     t=     1463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23972 E=    -120.099191655146     steps=  110 RMS= 0.47776E-02 Markov E=    -120.711174036619     t=     1463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23973 E=    -118.033798027853     steps=   88 RMS= 0.58147E-02 Markov E=    -120.711174036619     t=     1463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23974 E=    -119.730896826450     steps=  102 RMS= 0.65472E-02 Markov E=    -120.711174036619     t=     1463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23975 E=    -119.543548264733     steps=   71 RMS= 0.71580E-02 Markov E=    -120.711174036619     t=     1463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23976 E=    -120.712354101493     steps=  115 RMS= 0.58689E-02 Markov E=    -120.711174036619     t=     1463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23977 E=    -120.563746629352     steps=   78 RMS= 0.59030E-02 Markov E=    -120.712354101493     t=     1463.3
guidesymopt> initial guidesym value for identity orientation=    -19.99543033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58069761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36512836     iterations=    12 aa    -0.719122         2.89078        -1.47447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98616953     iterations=     9 aa    -0.138894        0.510916        -2.72315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06308411     iterations=     8 aa     -1.49742       -0.401962        -1.84296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43636698     iterations=     8 aa     0.578998E-01     1.11009        -1.30817    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71260210     iterations=    19 aa     -1.18490        0.224865        -1.77796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43636698     iterations=     9 aa     -1.13046        0.103349         1.46101    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71260210     iterations=    28 aa    -0.314590         2.28115         1.02716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43636698     iterations=    29 aa     0.271006         1.13380        -1.63135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38363512     iterations=     8 aa     -1.02940       -0.138917         2.63954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68973632     iterations=    10 aa      1.04171        0.510978E-02     1.08733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33660332     iterations=    26 aa      1.80657       -0.579524       -0.506708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11965062     iterations=     8 aa     -2.00303       -0.970377        0.345786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22396366     iterations=    13 aa    -0.376067        0.706492        -1.91132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19332414     iterations=     7 aa     0.143885         2.13809       -0.159184    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33660332     iterations=    14 aa    -0.529131         1.56663        -2.15159    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79045253     iterations=    10 aa     -1.32608         1.43195        0.766170E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36060329     iterations=    10 aa     -2.84134        0.308081E-01   -0.259403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36060329     iterations=     8 aa     -1.89356        -2.07809        0.135051    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79045253     iterations=    34 aa      1.30112       -0.127870         1.36265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71260210     iterations=    20 aa      1.47913         1.50370       -0.118314E-01
guidesymopt> BEST orientation guidesym value     -20.79045253     for aa     -1.326083511         1.431949224        0.7661702308E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5637466     RMS=    0.5902965853E-02
guidesymcheck> mean and sd:         0.4538791731        0.3739285522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4346129696        0.3704812298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7659076206        2.6937158557       -3.6569170449
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23978 E=    -120.428179370152     steps=  149 RMS= 0.77944E-02 Markov E=    -120.563746629352     t=     1463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23979 E=    -119.691856570807     steps=   97 RMS= 0.59802E-02 Markov E=    -120.563746629352     t=     1463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23980 E=    -118.513998726514     steps=  137 RMS= 0.61122E-02 Markov E=    -120.563746629352     t=     1463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23981 E=    -119.356192704495     steps=   97 RMS= 0.73175E-02 Markov E=    -120.563746629352     t=     1463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23982 E=    -120.710879800308     steps=   77 RMS= 0.58730E-02 Markov E=    -120.563746629352     t=     1463.7
guidesymopt> initial guidesym value for identity orientation=    -20.17915795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78519406    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78660143     iterations=     8 aa      2.26578        0.543103E-02   -0.922831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60922184     iterations=     8 aa     0.946845       -0.324504        -1.42623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25914473     iterations=    13 aa     0.607188         1.05160       -0.327798E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29638896     iterations=    12 aa      2.04377       -0.365635        -1.83787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73883853     iterations=     9 aa     -1.02981        0.498987        -2.18084    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78519406     iterations=    20 aa    -0.734311       -0.106602         1.86629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45977716     iterations=    18 aa     -1.02193         2.68158         2.06444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31304475     iterations=    11 aa     -1.52373        0.305317         1.30108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48606838     iterations=    16 aa     0.367944        -2.38461       -0.139575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41719228     iterations=     7 aa     -2.85064        0.508093E-01   -0.248535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67606565     iterations=     7 aa     -2.22548       -0.222633       -0.852299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33511313     iterations=    12 aa      2.44579        0.334398        0.227435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41719228     iterations=     7 aa     0.301958        0.132730       -0.239447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48606838     iterations=    13 aa    -0.412047        0.618326        0.541172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44455597     iterations=    10 aa      1.43057        0.783441        -1.58228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34564271     iterations=     9 aa    -0.791771       -0.214538        0.521464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60922184     iterations=     7 aa     0.946302       -0.330757        -1.43731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60922184     iterations=     9 aa     0.701054        -1.07364        -2.59599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25835388     iterations=    21 aa     -1.72108         1.47153       -0.698463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46096760     iterations=     8 aa     -1.29557       -0.654360        0.839064    
guidesymopt> BEST orientation guidesym value     -20.78660143     for aa      2.265782419        0.5431026307E-02   -0.9228313867     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7108798     RMS=    0.5873000738E-02
guidesymcheck> mean and sd:         0.4447835435        0.2863559157 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4589692470        0.3007369083 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23983 E=    -120.287939421297     steps=   61 RMS= 0.76592E-02 Markov E=    -120.710879800308     t=     1463.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23984 E=    -119.593757465713     steps=  162 RMS= 0.77354E-02 Markov E=    -120.710879800308     t=     1463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23985 E=    -120.711048870115     steps=   59 RMS= 0.60295E-02 Markov E=    -120.710879800308     t=     1463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23986 E=    -118.665849308792     steps=   98 RMS= 0.67565E-02 Markov E=    -120.711048870115     t=     1463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23987 E=    -119.517944869282     steps=   72 RMS= 0.73290E-02 Markov E=    -120.711048870115     t=     1464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23988 E=    -120.525849611791     steps=   66 RMS= 0.68466E-02 Markov E=    -120.711048870115     t=     1464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23989 E=    -120.015346121548     steps=   61 RMS= 0.70613E-02 Markov E=    -120.711048870115     t=     1464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23990 E=    -120.707452065226     steps=   80 RMS= 0.79523E-02 Markov E=    -120.711048870115     t=     1464.1
guidesymopt> initial guidesym value for identity orientation=    -20.12436078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65865040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46990475     iterations=    16 aa     0.691100        -2.31710       -0.338509E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03434054     iterations=    10 aa      1.30687        0.887111        0.325306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32391577     iterations=    12 aa    -0.215692         1.02092        -2.52795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38879201     iterations=    14 aa     0.171860         2.07296        -2.46078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46990475     iterations=    16 aa     0.591170        0.634496        -1.98026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52955594     iterations=    13 aa     -2.08531         1.30303        -1.02845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61167926     iterations=    12 aa     -1.88200         2.03636        0.974867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38879201     iterations=     9 aa      1.70365        0.428437        0.404633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33733311     iterations=     7 aa     -2.83991       -0.276520       -0.189965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38879201     iterations=     6 aa     -1.34145       -0.503965        0.644445    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77465886     iterations=    20 aa      1.43162        0.888952         2.36020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38879201     iterations=     7 aa    -0.840144        -1.42806         1.72089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61167926     iterations=    12 aa    -0.918674        0.303165        -2.57387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34590487     iterations=    21 aa      1.29521         1.84305       -0.821922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33733311     iterations=     8 aa    -0.665893E-01    0.395242         2.38150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60940553     iterations=    17 aa     -1.20107         2.77419        -1.72417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61167926     iterations=     6 aa      2.68689       -0.195994       -0.889801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30486502     iterations=    13 aa      1.94982         1.73098        0.719954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61167926     iterations=    14 aa    -0.696043       -0.291088        -1.23687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46532444     iterations=    23 aa     -1.26137        -1.33712       -0.960098    
guidesymopt> BEST orientation guidesym value     -20.77465886     for aa      1.431622188        0.8889520684         2.360197005     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7074521     RMS=    0.7952302444E-02
guidesymcheck> mean and sd:         0.4718949891        0.4103708752 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.8334620102        1.8334620102       -3.3650945632
      13        1.9552734560        1.9552734560       -3.6731761316
guidesymcheck> suggest replacing atom       13 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23991 E=     -119.7020789649 steps=  101 RMS= 0.71728E-02                               t=     1464.2
guidesymcheck> suggest replacing atom       38 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      23992 E=     -119.4633514509 steps=   62 RMS= 0.78963E-02                               t=     1464.2
guidesymcheck> mean and sd:         0.4602104417        0.3632827443 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23993 E=    -119.108202269400     steps=  133 RMS= 0.53838E-02 Markov E=    -120.707452065226     t=     1464.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23994 E=    -119.274739673588     steps=  141 RMS= 0.61728E-02 Markov E=    -120.707452065226     t=     1464.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23995 E=    -119.899305389674     steps=  144 RMS= 0.64828E-02 Markov E=    -120.707452065226     t=     1464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23996 E=    -119.572881929369     steps=   93 RMS= 0.63951E-02 Markov E=    -120.707452065226     t=     1464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23997 E=    -119.590340634677     steps=  174 RMS= 0.72477E-02 Markov E=    -120.707452065226     t=     1464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23998 E=    -120.026647558306     steps=   94 RMS= 0.64624E-02 Markov E=    -120.707452065226     t=     1464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      23999 E=    -120.148498933557     steps=  104 RMS= 0.71263E-02 Markov E=    -120.707452065226     t=     1464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24000 E=    -118.766714064530     steps=  104 RMS= 0.39391E-02 Markov E=    -120.707452065226     t=     1464.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24001 E=    -120.527346290138     steps=  145 RMS= 0.69362E-02 Markov E=    -120.707452065226     t=     1464.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24002 E=    -120.511899541742     steps=  123 RMS= 0.53654E-02 Markov E=    -120.707452065226     t=     1465.0
guidesymopt> initial guidesym value for identity orientation=    -20.35219834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85289505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47752865     iterations=     7 aa    -0.456058        -1.29433         2.06223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66837837     iterations=    12 aa     0.843384        -2.52733         1.24799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28155008     iterations=     6 aa    -0.837110        -2.32516         1.58869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72048655     iterations=     8 aa    -0.736296        0.201795         1.10423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66837837     iterations=    26 aa     0.936228       -0.553749        -2.00169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66837837     iterations=     9 aa     -2.26295       -0.306578       -0.447221    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85289505     iterations=    14 aa    -0.948526        -1.89471        0.342404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35698909     iterations=     9 aa     -2.54150        0.262796        0.399141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64727053     iterations=     9 aa    -0.280972        0.979628       -0.822218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48872870     iterations=     9 aa     -1.12377       -0.332554        -1.99298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66837837     iterations=     8 aa    -0.514191         1.15683         2.60638    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97997433     iterations=    28 aa     -1.06400       -0.219026        -1.13570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66837837     iterations=    25 aa     -2.32977        0.336604       -0.727414    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97997433     iterations=    15 aa     0.127014        -1.13875         1.53940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55362807     iterations=    13 aa      1.54788         2.97241       -0.141138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85289505     iterations=     9 aa     -1.88904       -0.978050       -0.410590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64727053     iterations=    10 aa     0.995434        -1.92647       -0.290511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27196460     iterations=    12 aa    -0.318142        -2.36526         1.97736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36159023     iterations=    14 aa     0.881400         1.72970         1.27170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24527488     iterations=    26 aa     0.431826       -0.303666       -0.743501    
guidesymopt> BEST orientation guidesym value     -20.97997433     for aa     0.1270140572        -1.138750394         1.539398050     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5118995     RMS=    0.5365435687E-02
guidesymcheck> mean and sd:         0.4411934950        0.3502707965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9619158012        1.9619158012       -3.5880341405
guidesymcheck> mean and sd:         0.4067756579        0.2791482004 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24003 E=    -120.112189382144     steps=   57 RMS= 0.72158E-02 Markov E=    -120.511899541742     t=     1465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24004 E=    -118.655633237210     steps=  114 RMS= 0.64055E-02 Markov E=    -120.511899541742     t=     1465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24005 E=    -120.510844435353     steps=   60 RMS= 0.69805E-02 Markov E=    -120.511899541742     t=     1465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24006 E=    -120.192887919799     steps=  181 RMS= 0.66575E-02 Markov E=    -120.510844435353     t=     1465.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24007 E=    -119.934625030707     steps=  104 RMS= 0.75845E-02 Markov E=    -120.510844435353     t=     1465.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24008 E=    -120.164007978606     steps=   84 RMS= 0.67623E-02 Markov E=    -120.510844435353     t=     1465.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24009 E=    -120.425235423702     steps=  136 RMS= 0.66092E-02 Markov E=    -120.510844435353     t=     1465.4
guidesymopt> initial guidesym value for identity orientation=    -20.38322346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58454766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24587825     iterations=    10 aa     0.228855        0.754678         2.70471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21594141     iterations=     6 aa     0.473905E-01   -0.318518        -1.80635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23612494     iterations=    11 aa      1.80264       -0.498714E-01    -1.62100    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86561150     iterations=    22 aa      1.54433         1.73592        0.286222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74406271     iterations=     8 aa      1.07348        -2.20285         1.28143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46371134     iterations=     8 aa      2.30619       -0.933080       -0.201203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58454766     iterations=    14 aa     -1.57965         2.34811        -1.37983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25423131     iterations=    10 aa     -2.27297        0.947836       -0.185495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95743689     iterations=    11 aa      2.07526        0.655367       -0.595860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74406271     iterations=    18 aa     -1.68927        -1.28270       -0.230991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86561150     iterations=     6 aa    -0.300936         2.57243         1.03695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44390946     iterations=     8 aa     -1.27416        0.926787         1.72246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68827541     iterations=    23 aa    -0.933817        0.298953E-01    -1.96788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17882782     iterations=     7 aa     0.580941         1.59701        0.196392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45131024     iterations=     9 aa    -0.948143        -1.70341        -1.50924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85042103     iterations=     8 aa     -1.29884         1.58763       -0.311540E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74406271     iterations=    15 aa      1.21450       -0.441165        -2.12333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68195832     iterations=     9 aa     -1.59356        -2.39822        0.138005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90447357     iterations=    12 aa     -2.27406       -0.807676         1.07285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74406271     iterations=    10 aa     0.108551        -2.25081        0.892046    
guidesymopt> BEST orientation guidesym value     -20.95743689     for aa      2.075255544        0.6553668898       -0.5958597913     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4252354     RMS=    0.6609201472E-02
guidesymcheck> mean and sd:         0.4088712644        0.2842960806 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4462331438        0.3416208544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7054182675        2.1875366082       -3.6654191183
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24010 E=    -120.426841070604     steps=   81 RMS= 0.66805E-02 Markov E=    -120.425235423702     t=     1465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24011 E=    -120.303505032255     steps=   85 RMS= 0.69114E-02 Markov E=    -120.426841070604     t=     1465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24012 E=    -120.378489012083     steps=  165 RMS= 0.74466E-02 Markov E=    -120.426841070604     t=     1465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24013 E=    -119.979708501720     steps=  115 RMS= 0.74687E-02 Markov E=    -120.426841070604     t=     1465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24014 E=    -120.295813462136     steps=   75 RMS= 0.79534E-02 Markov E=    -120.426841070604     t=     1465.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.57094555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91696163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40355539     iterations=    19 aa     0.292503E-01    -1.99215        -1.73247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67311912     iterations=     8 aa    -0.778682        -2.92728       -0.206042    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91696163     iterations=    12 aa     -2.12155        -1.80402        -1.55383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70454325     iterations=    11 aa    -0.512314        0.973661         2.44194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51192499     iterations=     9 aa      2.66184       -0.865220       -0.238632E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70454325     iterations=    17 aa     0.541013        0.622088        0.221550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34523512     iterations=    13 aa     0.819265        -1.29986       -0.145715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75468635     iterations=    12 aa     0.715558        0.708484       -0.179738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55119957     iterations=     9 aa     0.132380E-01    -2.83098       -0.937302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70454325     iterations=    11 aa    -0.876999        -2.19477        0.451340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40355539     iterations=    10 aa      1.54464       -0.550169        0.232642E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70454325     iterations=    15 aa     -1.49924        -1.77404        0.132995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38228602     iterations=    11 aa      1.93702        0.596201        -1.70841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73041513     iterations=    15 aa     0.962640         2.39028        -1.20531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54446746     iterations=     9 aa    -0.226578         2.20703        0.606786E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57560840     iterations=     8 aa     0.210287        0.596784E-01     2.66798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70454325     iterations=     6 aa     0.905026       -0.299077E-01    -1.44596    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99735158     iterations=    20 aa    -0.162106        0.787834       -0.846372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75468635     iterations=     8 aa    -0.676241         1.09943         2.22286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56160105     iterations=    13 aa     0.313624         1.29229       -0.197292    
guidesymopt> BEST orientation guidesym value     -20.99735158     for aa    -0.1621056286        0.7878336662       -0.8463717591     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2958135     RMS=    0.7953428154E-02
guidesymcheck> mean and sd:         0.4753551350        0.3561150748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538239462        0.3314295466 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24015 E=    -118.769215263677     steps=  113 RMS= 0.72379E-02 Markov E=    -120.295813462136     t=     1465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24016 E=    -120.574612838282     steps=   83 RMS= 0.70346E-02 Markov E=    -120.295813462136     t=     1465.9
guidesymopt> initial guidesym value for identity orientation=    -20.22141638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08371023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32550133     iterations=     9 aa      1.49388        -1.37780       -0.276861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91449922     iterations=    11 aa    -0.984289E-01    -1.03436         1.21225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34706045     iterations=     7 aa    -0.224494         1.91605        0.609021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53701399     iterations=    13 aa     -1.37475        0.805725         1.85507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78934969     iterations=    14 aa    -0.850650E-01     1.06891        -1.12594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70420717     iterations=     9 aa     -2.42596         1.16601        -1.06305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53701399     iterations=    20 aa     0.402081         1.26584       -0.380006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53701399     iterations=    25 aa     0.207178        -1.82023        0.278307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60774394     iterations=    11 aa     0.703838       -0.854811        0.187859E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70420717     iterations=    13 aa     0.535787        -2.50597        0.890646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35076907     iterations=    10 aa      1.72311         2.77131        0.255475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35076907     iterations=    24 aa      2.70991         1.65094        0.316359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91449922     iterations=    12 aa      1.51682         1.55457       -0.187135E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30743792     iterations=    10 aa     0.416604E-01    -1.47945        -2.66750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43768056     iterations=     8 aa     0.960472         1.21217       -0.242520    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08371023     iterations=    11 aa      1.22567        -1.98015       -0.496359E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91449922     iterations=     7 aa     0.456596        -1.10911         2.07572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43768056     iterations=    10 aa     0.337714         1.52376        0.473466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52105102     iterations=    27 aa     0.742728         1.67630         1.68635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50244822     iterations=    14 aa    -0.605331        -1.11050        -2.48761    
guidesymopt> BEST orientation guidesym value     -21.08371023     for aa     0.1316011006E-01    0.8649469059        -1.165398468     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5746128     RMS=    0.7034625303E-02
guidesymcheck> mean and sd:         0.4626743920        0.3957389522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4386184266        0.3529264963 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24017 E=    -118.883009989415     steps=   84 RMS= 0.64572E-02 Markov E=    -120.574612838282     t=     1466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24018 E=    -120.313101595310     steps=   93 RMS= 0.74966E-02 Markov E=    -120.574612838282     t=     1466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24019 E=    -120.529524180110     steps=   78 RMS= 0.69269E-02 Markov E=    -120.574612838282     t=     1466.1
guidesymopt> initial guidesym value for identity orientation=    -20.11156469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70754447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37016191     iterations=    13 aa    -0.441668E-01    -2.04319       -0.284817E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20363638     iterations=     7 aa      2.05687        0.734446         1.94828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20363638     iterations=     8 aa    -0.818078         1.22279        0.139978    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70754447     iterations=    21 aa    -0.522491        0.872399       -0.329034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69645741     iterations=    12 aa    -0.341527       -0.825984        0.821555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32501754     iterations=    12 aa      2.25340        -1.00934       -0.438078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37894282     iterations=    13 aa      1.57868       -0.292384       -0.324244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23881405     iterations=    13 aa      1.84952       -0.541171         2.04909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40321553     iterations=    11 aa     0.182643        -1.81393        0.269641    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01342539     iterations=     8 aa     -1.49983        -2.20248        -1.04621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20829033     iterations=     9 aa    -0.595263        -1.08016         1.82428    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01342539     iterations=    10 aa     0.390767        0.864200        -1.93431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37894282     iterations=    26 aa      1.27975        -1.16087        -1.16334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69645741     iterations=    13 aa      1.48819        -2.64708        -1.36911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23862031     iterations=    10 aa     0.105057       -0.215404        -1.11491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29219790     iterations=    11 aa      1.31799         1.55476         2.10982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37016191     iterations=    13 aa     -1.35755        -1.67142       -0.831694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32865406     iterations=     9 aa     0.196359       -0.441384         2.35397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20829033     iterations=     7 aa     0.650080         2.39876         1.36399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16184226     iterations=     9 aa     -1.66541         1.29729       -0.920543    
guidesymopt> BEST orientation guidesym value     -21.01342539     for aa     -1.499825703        -2.202484698        -1.046208596     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5295242     RMS=    0.6926885329E-02
guidesymcheck> mean and sd:         0.4710751184        0.4088742258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7541868658        1.7541868658       -3.3838654088
guidesymcheck> mean and sd:         0.4483703164        0.3658259382 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24020 E=    -120.544483069365     steps=   79 RMS= 0.62918E-02 Markov E=    -120.529524180110     t=     1466.2
guidesymopt> initial guidesym value for identity orientation=    -20.16403769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70660977    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17319440     iterations=    14 aa      2.35201       -0.871656       -0.522875    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71866430     iterations=    12 aa      1.13234       -0.443625        -2.09732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37750468     iterations=     9 aa     0.248061E-01    -2.11582        0.409857    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71866430     iterations=    19 aa    -0.862814        -2.01962        0.431787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20358014     iterations=    14 aa      1.36951        0.690943        0.763836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17319440     iterations=    16 aa      2.30247        0.795962        0.784509E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71866430     iterations=    12 aa      1.10356       -0.112713        -1.62056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38749974     iterations=    17 aa      1.05525        0.532705         2.12092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20358014     iterations=    14 aa     -1.65270        0.108969       -0.881610E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20571768     iterations=    16 aa    -0.851491         1.97784        -1.90633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98387506     iterations=     9 aa    -0.383768       -0.396327       -0.815107    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71866430     iterations=    11 aa    -0.891826        -2.00420        0.415058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42212124     iterations=    10 aa     0.743041        -1.05358         2.37879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70660977     iterations=    14 aa     0.358703        -2.39130       -0.454377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24010455     iterations=     7 aa     -1.69390       -0.688923        -1.63224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14288788     iterations=     6 aa    -0.848218        0.473641         1.62693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05457254     iterations=     8 aa      1.02957        0.457909        0.818609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36935062     iterations=    21 aa     0.181321        0.133086        -2.63780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87070163     iterations=     5 aa      1.72180         1.23109        -1.54637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16775458     iterations=     7 aa     -1.57459         1.05788        0.231902    
guidesymopt> BEST orientation guidesym value     -20.71866430     for aa      1.132342109       -0.4436254094        -2.097318401     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5444831     RMS=    0.6291811099E-02
guidesymcheck> mean and sd:         0.4750395893        0.3302180145 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7532108084        1.7532108084       -3.5444746041
guidesymcheck> mean and sd:         0.4825061355        0.3300757429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5281313758        1.8071981179       -3.5089722412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24021 E=    -120.426450411831     steps=   82 RMS= 0.68886E-02 Markov E=    -120.544483069365     t=     1466.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24022 E=    -120.539261447783     steps=  105 RMS= 0.63174E-02 Markov E=    -120.544483069365     t=     1466.3
guidesymopt> initial guidesym value for identity orientation=    -20.26925601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44300931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57637760     iterations=    21 aa      2.08185        0.962674       -0.344125    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88961467     iterations=    13 aa     0.942639        0.208208        -1.07751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68545963     iterations=    17 aa      1.80901        -1.15855        0.197637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29728035     iterations=     5 aa      2.20096       -0.567358E-01     1.26048    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88961467     iterations=     8 aa     0.643885        0.650022       -0.167187E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27279966     iterations=    16 aa      1.09127        -1.30990        -1.41888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36223853     iterations=    18 aa      1.18420       -0.697290        -1.33513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31360442     iterations=    19 aa     0.558841E-01    0.493713        -1.02845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25822385     iterations=     8 aa      1.18529         1.65598        0.693540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35391802     iterations=     6 aa     -1.25172        0.739255         1.92141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32157148     iterations=    22 aa     0.372337       -0.217909        0.818897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44300931     iterations=    13 aa     -1.82336         2.67936       -0.107057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68545963     iterations=    19 aa      1.74862        -1.24237        0.141577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59407574     iterations=    17 aa     -2.37706       -0.121228        0.821665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48072461     iterations=     8 aa     0.487128       -0.617088        0.582372E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17929859     iterations=    10 aa      1.01200        -1.74532        -1.51583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59854952     iterations=    10 aa     0.378773         2.33625        -1.01423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36223853     iterations=     9 aa    -0.371525         1.76627         2.48890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34535604     iterations=     7 aa     0.414252       -0.233751        0.279932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59854952     iterations=    16 aa      3.09045        0.946468        -1.53070    
guidesymopt> BEST orientation guidesym value     -20.88961467     for aa     0.6438848534        0.6500218929       -0.1671869676E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5392614     RMS=    0.6317377354E-02
guidesymcheck> mean and sd:         0.4898583752        0.3566306398 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4563685835        0.3561862249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.0682057566        2.2688794277       -2.6696844671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24023 E=    -120.612843766419     steps=   85 RMS= 0.67792E-02 Markov E=    -120.539261447783     t=     1466.4
guidesymopt> initial guidesym value for identity orientation=    -20.06767009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82604869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45547816     iterations=     7 aa     -1.01945         1.32015         1.17231    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82604869     iterations=     9 aa     0.493073         2.28914        -1.09338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26195136     iterations=    10 aa    -0.992833       -0.633241         1.37124    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82604869     iterations=    12 aa      1.08929         2.22417        -1.31068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30334591     iterations=    12 aa      1.01470        0.544731        0.155074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26106339     iterations=    10 aa     -1.34658         1.66674        -1.40687    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82604869     iterations=    21 aa      1.19042        0.336661         1.93812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31386947     iterations=    13 aa    -0.206717         1.98258        -1.25666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80710906     iterations=    15 aa      2.06047        -1.10497        0.446090    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86055579     iterations=     9 aa      1.00048        0.166213        -1.13828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17989548     iterations=    16 aa      1.11490        0.779602       -0.453918E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82604869     iterations=    10 aa     0.121910         2.26880       -0.934397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28043603     iterations=     8 aa     0.251526        0.480869         2.97886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80710906     iterations=    27 aa    -0.995517       -0.794452E-01     1.87968    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82604869     iterations=    22 aa    -0.661747E-01     2.24004       -0.846635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30334591     iterations=     6 aa     -1.93378         1.00411        -1.09250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64078216     iterations=    32 aa     0.531606        -1.03453         2.38544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39292755     iterations=     9 aa      1.94557        0.456847       -0.209845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45547816     iterations=     9 aa      1.12445         1.19199        -1.03677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26106339     iterations=    15 aa     -1.23558         1.80877        -1.49609    
guidesymopt> BEST orientation guidesym value     -20.86055579     for aa      1.000478740        0.1662133276        -1.138284153     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6128438     RMS=    0.6779216454E-02
guidesymcheck> mean and sd:         0.4505865767        0.3198891870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7058647546        1.7058647546       -3.7656895806
guidesymcheck> mean and sd:         0.4390413983        0.3103869778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8226342022        1.9277963805       -2.5215294419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24024 E=    -119.386752523456     steps=   90 RMS= 0.64211E-02 Markov E=    -120.612843766419     t=     1466.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24025 E=    -119.549158458344     steps=  145 RMS= 0.75125E-02 Markov E=    -120.612843766419     t=     1466.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24026 E=    -120.741425483236     steps=  145 RMS= 0.52202E-02 Markov E=    -120.612843766419     t=     1466.7
guidesymopt> initial guidesym value for identity orientation=    -20.00613282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60475468    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60475468     iterations=    17 aa    -0.227480E-01    -1.13576        -1.46738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47495241     iterations=     7 aa    -0.883954        0.711676        -2.18180    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89681780     iterations=    10 aa      1.84326        -2.05111         1.44991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30534024     iterations=    26 aa      1.82815        -1.03595        0.138976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76069226     iterations=    14 aa     0.436082        -2.27154       -0.443212    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60475468     iterations=    17 aa      1.01389       -0.313225        0.869882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31426938     iterations=    15 aa    -0.651983E-01    -2.35087         1.79802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35530256     iterations=     9 aa     0.172448        -1.52308         2.24352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22812521     iterations=    19 aa     0.141638       -0.786160E-01    -1.61599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76069226     iterations=    27 aa    -0.370255         3.77347        0.870382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60475468     iterations=    17 aa    -0.919803         1.93834       -0.412689    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36523982     iterations=    13 aa     0.599363        -2.11261        -1.79567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76069226     iterations=    20 aa    -0.543984E-01    0.910832        -1.03809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22320265     iterations=     6 aa    -0.549296       -0.317494E-01     2.41771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90532673     iterations=    11 aa      2.86698        0.327298       -0.576843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60475468     iterations=    16 aa     -1.22091         1.73923       -0.214195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60475468     iterations=    14 aa     -2.26545       -0.383578E-01    0.909313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36374640     iterations=    10 aa     -1.34798         1.97798        0.140769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22812521     iterations=     8 aa     0.918202E-01    0.124963         1.26619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36374640     iterations=     8 aa     0.814666       -0.229754         1.60524    
guidesymopt> BEST orientation guidesym value     -20.89681780     for aa      1.843257092        -2.051109525         1.449908972     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7414255     RMS=    0.5220222746E-02
guidesymcheck> mean and sd:         0.4456424678        0.3463212248 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9785304308        1.9785304308       -2.8728213830
guidesymcheck> mean and sd:         0.4263181821        0.2891548859 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24027 E=    -119.088290906339     steps=  127 RMS= 0.76546E-02 Markov E=    -120.741425483236     t=     1466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24028 E=    -120.019049994180     steps=  119 RMS= 0.70461E-02 Markov E=    -120.741425483236     t=     1466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24029 E=    -120.490524919888     steps=   77 RMS= 0.68785E-02 Markov E=    -120.741425483236     t=     1466.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24030 E=    -119.395571405675     steps=  168 RMS= 0.64923E-02 Markov E=    -120.741425483236     t=     1467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24031 E=    -120.246534440210     steps=  111 RMS= 0.71819E-02 Markov E=    -120.741425483236     t=     1467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24032 E=    -120.310503640133     steps=  185 RMS= 0.73598E-02 Markov E=    -120.741425483236     t=     1467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24033 E=    -120.762967861824     steps=   92 RMS= 0.71348E-02 Markov E=    -120.741425483236     t=     1467.2
guidesymopt> initial guidesym value for identity orientation=    -20.07788793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73425660    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78790669     iterations=    17 aa      2.24703       -0.698987        0.663534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41216527     iterations=     8 aa      2.02132       -0.109305E-01   -0.477878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48603437     iterations=    12 aa    -0.672439        -1.57653       -0.262225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42662262     iterations=     8 aa     -1.58560        -1.11490       -0.751751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34108611     iterations=     6 aa    -0.175939       -0.466501        -2.95226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73425660     iterations=     9 aa     0.872943       -0.551655        0.284535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27201048     iterations=    18 aa      1.21040        -2.76506        0.938239E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73425660     iterations=    15 aa     -2.18635        0.239021        0.713074    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78790669     iterations=    31 aa     0.725215        -2.16334       -0.321595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01341839     iterations=     6 aa    -0.594380        0.125834        -2.76875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17475599     iterations=     8 aa     -1.49736        0.286497         1.26513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48603437     iterations=    12 aa    -0.732445        -1.55319       -0.317806    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97237095     iterations=    13 aa     -1.54379        -1.51920        0.596176E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37330773     iterations=    16 aa      1.32696        0.164955        0.400116E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05497543     iterations=     6 aa     -1.65006       -0.632711       -0.346753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31667643     iterations=    12 aa      1.98812       -0.179133        0.482700E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05497543     iterations=    16 aa      1.47287       -0.691559        -1.69113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01341839     iterations=     8 aa     0.165383       -0.436201         1.43235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68932733     iterations=    23 aa    -0.838379       -0.245997       -0.847220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73425660     iterations=    18 aa     0.592553       -0.852522       -0.442887    
guidesymopt> BEST orientation guidesym value     -20.97237095     for aa     -1.543787536        -1.519195236        0.5961763924E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7629679     RMS=    0.7134798832E-02
guidesymcheck> mean and sd:         0.4382877360        0.3498858339 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0165591688        2.0165591688       -2.9102670230
guidesymcheck> mean and sd:         0.4230898755        0.2975770441 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24034 E=    -120.948748305692     steps=  124 RMS= 0.78421E-02 Markov E=    -120.762967861824     t=     1467.3
guidesymopt> initial guidesym value for identity orientation=    -19.77323461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43832364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43832364     iterations=     6 aa    -0.803774       -0.328513       -0.673676    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49227255     iterations=    12 aa     0.528613E-02     1.08787         1.45641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44024577     iterations=    19 aa     0.819406         2.37411       -0.993221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00057718     iterations=    14 aa     0.837707        -1.15421       -0.622258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49227255     iterations=     8 aa     0.650187        -2.34365         1.14551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44024577     iterations=    12 aa     -2.30665        0.537175        0.664332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00057718     iterations=     8 aa      1.02984         2.06467        -1.92795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44024577     iterations=    13 aa     0.961028       -0.688094E-01     1.50416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43832364     iterations=    28 aa     0.453141         2.33550        0.636698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11387670     iterations=    11 aa     -1.05331        0.260474        0.741445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00048553     iterations=    11 aa      2.01266        0.819422E-01    0.158349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00048553     iterations=     7 aa      1.67062        -1.24450       -0.698462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18419363     iterations=    14 aa    -0.943281       -0.720309        0.518707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43832364     iterations=    12 aa    -0.904393        0.869337        -2.76457    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.49227255     iterations=     7 aa     -1.86746         2.08676        -1.49860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13510569     iterations=     9 aa     0.400660E-01    0.398936       -0.543663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43832364     iterations=     9 aa      1.12145         2.02288        0.327076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42677774     iterations=    12 aa      1.34758         3.04004         1.37579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43832364     iterations=    11 aa      2.44259       -0.471258       -0.908516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00906698     iterations=     6 aa     -1.85466        -2.35039       -0.149940    
guidesymopt> BEST orientation guidesym value     -20.49227255     for aa     0.6501871164        -2.343650099         1.145511242     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9487483     RMS=    0.7842116842E-02
guidesymcheck> mean and sd:         0.4629583487        0.3337589609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8824771763        1.8824771763       -3.1598537765
guidesymcheck> mean and sd:         0.4595380634        0.3137709515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24035 E=    -120.809497928723     steps=   77 RMS= 0.75041E-02 Markov E=    -120.948748305692     t=     1467.4
guidesymopt> initial guidesym value for identity orientation=    -19.68788634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13467628    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39530162     iterations=    14 aa     -2.37735       -0.805327         1.29143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13467628     iterations=    10 aa    -0.679397       -0.569828       -0.899148E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30394232     iterations=    19 aa     0.959914        0.101915         1.37265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78253659     iterations=     9 aa    -0.320774        -1.27535        0.303385    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39530162     iterations=    27 aa      1.18332        0.196303         1.93010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86057689     iterations=    15 aa    -0.152873        -1.67972       -0.975797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20308683     iterations=    11 aa    -0.467214        -2.35532       -0.803290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17553500     iterations=    20 aa     -2.20292        -1.96011        -1.33629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17589311     iterations=    10 aa     -2.66899       -0.345664         1.06369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26689314     iterations=    16 aa      1.09093       -0.202877        0.764669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10652542     iterations=    11 aa    -0.339886         2.88765       -0.345018    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53203277     iterations=    10 aa     0.603132        0.756700        0.100657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74514340     iterations=     9 aa     0.705088        0.268735        0.310855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13467628     iterations=    17 aa      1.71290         1.46740       -0.403650E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53203277     iterations=    13 aa      1.03914        0.136380        -1.30483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72523950     iterations=    15 aa     0.324100       -0.551569         1.86981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10838032     iterations=     8 aa      1.43668       -0.123532        -2.05064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17553500     iterations=    15 aa     -2.02238        -2.06919        -1.31863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39530162     iterations=    15 aa     -1.69778         1.32947        0.281732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26689314     iterations=     9 aa    -0.661907         2.05753       -0.783624    
guidesymopt> BEST orientation guidesym value     -20.53203277     for aa     0.6031319847        0.7567004263        0.1006571162     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8094979     RMS=    0.7504073785E-02
guidesymcheck> mean and sd:         0.4629140827        0.3331711224 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4652568031        1.4652568031       -3.8168706826
guidesymcheck> mean and sd:         0.4896371221        0.3551900602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8620643064        1.9452931347       -3.0794338371
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24036 E=    -119.673526878979     steps=  102 RMS= 0.68237E-02 Markov E=    -120.809497928723     t=     1467.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24037 E=    -120.807370859781     steps=   65 RMS= 0.55609E-02 Markov E=    -120.809497928723     t=     1467.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24038 E=    -119.790936903303     steps=   91 RMS= 0.65727E-02 Markov E=    -120.807370859781     t=     1467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24039 E=    -120.259255035651     steps=  103 RMS= 0.70770E-02 Markov E=    -120.807370859781     t=     1467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24040 E=    -120.461197576789     steps=   65 RMS= 0.64343E-02 Markov E=    -120.807370859781     t=     1467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24041 E=    -120.807019182866     steps=   56 RMS= 0.70167E-02 Markov E=    -120.807370859781     t=     1467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24042 E=    -120.807881078260     steps=   67 RMS= 0.48417E-02 Markov E=    -120.807019182866     t=     1467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24043 E=    -119.901349459200     steps=   76 RMS= 0.70525E-02 Markov E=    -120.807881078260     t=     1467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24044 E=    -119.682032811396     steps=  125 RMS= 0.74535E-02 Markov E=    -120.807881078260     t=     1467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24045 E=    -119.064735133876     steps=  112 RMS= 0.60494E-02 Markov E=    -120.807881078260     t=     1467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24046 E=    -120.117002485421     steps=  100 RMS= 0.71357E-02 Markov E=    -120.807881078260     t=     1468.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24047 E=    -119.452173851536     steps=  193 RMS= 0.78463E-02 Markov E=    -120.807881078260     t=     1468.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24048 E=    -120.806906259551     steps=   68 RMS= 0.78574E-02 Markov E=    -120.807881078260     t=     1468.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24049 E=    -120.807863309080     steps=  143 RMS= 0.48833E-02 Markov E=    -120.806906259551     t=     1468.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24050 E=    -120.744592689766     steps=   90 RMS= 0.71470E-02 Markov E=    -120.807863309080     t=     1468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24051 E=    -120.216406981178     steps=   98 RMS= 0.78236E-02 Markov E=    -120.807863309080     t=     1468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24052 E=    -120.807064995615     steps=   71 RMS= 0.78519E-02 Markov E=    -120.807863309080     t=     1468.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24053 E=    -119.809611733399     steps=  111 RMS= 0.70913E-02 Markov E=    -120.807064995615     t=     1468.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24054 E=    -120.378061061998     steps=   69 RMS= 0.55185E-02 Markov E=    -120.807064995615     t=     1468.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24055 E=    -121.086138072942     steps=   67 RMS= 0.48982E-02 Markov E=    -120.807064995615     t=     1468.5
guidesymopt> initial guidesym value for identity orientation=    -19.75289139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19343097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90080155     iterations=     9 aa     0.138012E-01     1.06367         2.57433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66371463     iterations=    11 aa    -0.106583         1.63720        -1.50006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13907337     iterations=     9 aa     0.482286         2.13577         1.24395    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24425068     iterations=     8 aa     0.596994         2.12022        0.388627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21799174     iterations=    10 aa     -2.42461        -1.52089        0.561177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11597841     iterations=    16 aa     0.919608         1.12075       -0.718263    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11597841     iterations=     8 aa    -0.334949E-01     1.42581        0.454859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80034218     iterations=    10 aa      2.33033       -0.220233        -1.87218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19343097     iterations=     8 aa      1.91351         1.28276       -0.155562    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.32992635     iterations=    12 aa    -0.222132        -1.10741        -1.60601    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51265019     iterations=    11 aa     -2.31295       -0.228641       -0.803283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08615540     iterations=    12 aa      1.88388         1.28336        0.892073E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21799174     iterations=    16 aa      1.27752         2.76236       -0.691215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00701792     iterations=    11 aa    -0.208490        0.362389        0.798478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32992635     iterations=    12 aa    -0.503966         2.13296       -0.525456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99253549     iterations=    12 aa    -0.954075        0.677712       -0.882871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01774683     iterations=    23 aa      1.13681        0.826312        -1.50152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96357609     iterations=    10 aa    -0.551724       -0.300630        -1.28036    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51265019     iterations=     9 aa     0.235643        0.951017        0.895954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01774683     iterations=    10 aa    -0.799200E-01     1.25073        0.217312    
guidesymopt> BEST orientation guidesym value     -20.51265019     for aa     0.2356428821        0.9510172849        0.8959537017     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0861381     RMS=    0.4898186176E-02
guidesymcheck> mean and sd:         0.4910125147        0.3545748539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4841670904        0.3515492708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9179474022        2.0741032286       -3.0513583436
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24056 E=    -120.829678869247     steps=  104 RMS= 0.72938E-02 Markov E=    -121.086138072942     t=     1468.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24057 E=    -120.518276908405     steps=   75 RMS= 0.68481E-02 Markov E=    -121.086138072942     t=     1468.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24058 E=    -120.387915811983     steps=  111 RMS= 0.56630E-02 Markov E=    -121.086138072942     t=     1468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24059 E=    -120.454773795951     steps=   85 RMS= 0.48655E-02 Markov E=    -121.086138072942     t=     1468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24060 E=    -121.085922848074     steps=   61 RMS= 0.72056E-02 Markov E=    -121.086138072942     t=     1468.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24061 E=    -119.813148602827     steps=   65 RMS= 0.77098E-02 Markov E=    -121.085922848074     t=     1468.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24062 E=    -121.085393377693     steps=   60 RMS= 0.74433E-02 Markov E=    -121.085922848074     t=     1468.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24063 E=    -121.085353316216     steps=   64 RMS= 0.73901E-02 Markov E=    -121.085393377693     t=     1468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24064 E=    -121.086255562226     steps=   47 RMS= 0.59008E-02 Markov E=    -121.085353316216     t=     1468.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24065 E=    -119.300081283009     steps=   80 RMS= 0.52805E-02 Markov E=    -121.086255562226     t=     1468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24066 E=    -119.407392815712     steps=   95 RMS= 0.65928E-02 Markov E=    -121.086255562226     t=     1469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24067 E=    -120.736577416891     steps=   91 RMS= 0.51212E-02 Markov E=    -121.086255562226     t=     1469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24068 E=    -120.123215641871     steps=   78 RMS= 0.66498E-02 Markov E=    -121.086255562226     t=     1469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24069 E=    -121.084710020395     steps=   64 RMS= 0.76786E-02 Markov E=    -121.086255562226     t=     1469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24070 E=    -120.182033662328     steps=   77 RMS= 0.70802E-02 Markov E=    -121.084710020395     t=     1469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24071 E=    -121.085963675017     steps=   53 RMS= 0.63709E-02 Markov E=    -121.084710020395     t=     1469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24072 E=    -119.828103125967     steps=  105 RMS= 0.79012E-02 Markov E=    -121.085963675017     t=     1469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24073 E=    -120.334743787026     steps=   83 RMS= 0.76747E-02 Markov E=    -121.085963675017     t=     1469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24074 E=    -119.866155953000     steps=   98 RMS= 0.59830E-02 Markov E=    -121.085963675017     t=     1469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24075 E=    -121.086115830154     steps=   92 RMS= 0.61978E-02 Markov E=    -121.085963675017     t=     1469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24076 E=    -121.084888232126     steps=   63 RMS= 0.76951E-02 Markov E=    -121.086115830154     t=     1469.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24077 E=    -119.235289631164     steps=   89 RMS= 0.72575E-02 Markov E=    -121.084888232126     t=     1469.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24078 E=    -121.086059665765     steps=  126 RMS= 0.49271E-02 Markov E=    -121.084888232126     t=     1469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24079 E=    -120.146682963494     steps=   78 RMS= 0.65262E-02 Markov E=    -121.086059665765     t=     1469.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24080 E=    -120.333034456430     steps=  164 RMS= 0.79045E-02 Markov E=    -121.086059665765     t=     1469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24081 E=    -120.346263882057     steps=   97 RMS= 0.71051E-02 Markov E=    -121.086059665765     t=     1469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24082 E=    -121.026266765193     steps=   78 RMS= 0.79484E-02 Markov E=    -121.086059665765     t=     1469.9
guidesymopt> initial guidesym value for identity orientation=    -19.67935450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18370582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93008273     iterations=    11 aa     -1.13354        -1.21753         2.60539    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72625662     iterations=     9 aa     -1.40860       -0.511284        -2.16473    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64287548     iterations=     6 aa      1.95120        -1.94373         1.48095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20100883     iterations=    13 aa      1.78965        -2.06608        -1.47152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02233437     iterations=     7 aa     -1.26727        -2.03221        -1.30137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69512504     iterations=     8 aa     -1.09427       -0.165549        0.743269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13093939     iterations=    14 aa     0.803429        0.898119       -0.293837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18370582     iterations=    14 aa    -0.489850       -0.968114        -2.08017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83803736     iterations=     9 aa     0.842185         1.37708         1.44600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73808165     iterations=     8 aa     -1.11778        -1.13274         1.72546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51962230     iterations=     8 aa    -0.662756         1.74574        -2.32349    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64287548     iterations=     6 aa     0.263655        -2.32138        0.969348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91317992     iterations=    14 aa      1.58612        0.754614E-02    0.288768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20100883     iterations=    25 aa     0.272127        -1.17950         2.02526    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64287548     iterations=    13 aa      1.03363        -1.16010        -2.88115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13093939     iterations=    12 aa      1.83435        -1.62647         1.65489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76441465     iterations=     8 aa      1.87063       -0.347777         2.19869    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64287548     iterations=    13 aa     -1.56366        -1.48319       -0.506018E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20100883     iterations=    16 aa      2.28074       -0.580273        -1.01158    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64287548     iterations=    11 aa     -2.30470        0.971694        -1.25447    
guidesymopt> BEST orientation guidesym value     -20.64287548     for aa     0.2636551821        -2.321379465        0.9693484995     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0262668     RMS=    0.7948393880E-02
guidesymcheck> mean and sd:         0.4692823741        0.3726024779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6318112489        1.6318112489       -3.6771619587
guidesymcheck> mean and sd:         0.4403662626        0.3176606854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24083 E=    -120.935312247903     steps=   68 RMS= 0.76271E-02 Markov E=    -121.026266765193     t=     1470.0
guidesymopt> initial guidesym value for identity orientation=    -19.84970472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92007482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87668501     iterations=     8 aa     0.122620        -1.50685         1.02352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33270751     iterations=    13 aa     0.114438         2.48492        0.634022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87569085     iterations=     9 aa    -0.203915        -1.69928        -1.89031    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58505143     iterations=     9 aa     0.655136        0.726042        0.145765E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00629937     iterations=    18 aa     -1.54657        -1.63212         1.11288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92007482     iterations=    25 aa     -1.73953         2.54419        0.119259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87668501     iterations=     7 aa     -1.63789       -0.793632E-01    -1.56593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23456589     iterations=    12 aa      2.07406         1.49749         1.20932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79492376     iterations=     8 aa     -1.69039        -2.04219       -0.100807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93826315     iterations=    11 aa     -1.36895        -2.56742       -0.138241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12828207     iterations=    13 aa     -1.20023         1.86756       -0.682522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40359461     iterations=    10 aa    -0.569790       -0.811938        0.377597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33270751     iterations=    17 aa    -0.662220       -0.387788       -0.568306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40359461     iterations=    23 aa     0.977686        -3.03944        -1.54948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00629937     iterations=    18 aa     -1.24878        -1.99522         1.31214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33270751     iterations=    14 aa      2.26631        -1.74874        -1.13340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11727937     iterations=    12 aa     0.632602         1.73135         2.05994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37421148     iterations=    20 aa    -0.343644         2.29313       -0.693156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23456589     iterations=    12 aa      1.92334        -1.08794        0.868046E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23456589     iterations=    12 aa      2.12788         1.35907         1.16664    
guidesymopt> BEST orientation guidesym value     -20.58505143     for aa     0.6551363557        0.7260415980        0.1457653822E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9353122     RMS=    0.7627110889E-02
guidesymcheck> mean and sd:         0.4669886777        0.3370646510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5157684329        0.4231864387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.2012908418        2.8094022176       -3.6621197827
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24084 E=    -120.468476549236     steps=   61 RMS= 0.56308E-02 Markov E=    -120.935312247903     t=     1470.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24085 E=    -120.949626479817     steps=   68 RMS= 0.57025E-02 Markov E=    -120.935312247903     t=     1470.1
guidesymopt> initial guidesym value for identity orientation=    -19.89240504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56058525    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68065791     iterations=    20 aa     -2.19760       -0.486563       -0.696448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44823965     iterations=    26 aa    -0.499546        -2.17926       -0.943064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04363763     iterations=     7 aa     -1.29576         2.67295        0.146818    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68065791     iterations=     9 aa     -2.12444       -0.669496       -0.602269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79250501     iterations=    14 aa    -0.900575        -1.36588         1.03292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04120984     iterations=    10 aa     -1.17471        -2.64237       -0.103743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56058525     iterations=    13 aa    -0.554457        -3.35218         1.32093    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00006925     iterations=     7 aa     0.219675         2.76365       -0.435573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39868325     iterations=    18 aa    -0.344160       -0.941908        0.950430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00006925     iterations=     9 aa    -0.381688       -0.489408        -2.59039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16471991     iterations=    13 aa     -1.69766       -0.311798        0.403099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56058525     iterations=    12 aa      1.03087        0.417230         2.14372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39868325     iterations=    13 aa    -0.972556       -0.219949       -0.884430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16471991     iterations=    13 aa     -1.64142        0.512638       -0.315738    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68065791     iterations=     8 aa     0.244563        0.986635        0.898311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95950753     iterations=     8 aa     -1.47691         1.56583       -0.852737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85481724     iterations=     6 aa     0.774950        -1.47571         1.63499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16471991     iterations=     9 aa     -1.44821        -1.13952         1.10085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39868325     iterations=    10 aa      2.05088        -1.66976        -1.35614    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68065791     iterations=    13 aa     0.394994        0.913485        0.596585    
guidesymopt> BEST orientation guidesym value     -20.68065791     for aa     0.3949942920        0.9134845033        0.5965847473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9496265     RMS=    0.5702467496E-02
guidesymcheck> mean and sd:         0.4459650129        0.3257684182 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5029640394        0.4410732422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4561927055        3.2250538018       -3.7063732134
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24086 E=    -120.954483634850     steps=   60 RMS= 0.76323E-02 Markov E=    -120.949626479817     t=     1470.1
guidesymopt> initial guidesym value for identity orientation=    -19.96948944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59441044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96466318     iterations=    10 aa     0.612735        -1.31983        0.329327    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59441044     iterations=    10 aa     -1.12140         1.96958       -0.293571    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59441044     iterations=     8 aa     -1.24647         1.88434       -0.222573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97474418     iterations=     8 aa      1.82129        0.370182        -1.20380    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59441044     iterations=    15 aa     -2.05834        0.969442        0.361317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06605973     iterations=     7 aa     0.775152         2.80909         1.24146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27524819     iterations=    12 aa      1.34023        -1.60535       -0.239271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81920320     iterations=     8 aa    -0.629480         2.47994        -1.75151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27070456     iterations=     7 aa    -0.588379        0.770771        -2.89339    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74190752     iterations=    11 aa     0.355484        0.933117        0.655801    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74190752     iterations=     8 aa      1.33920        -2.17386         1.30028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42640914     iterations=    10 aa      2.13978       -0.536380        0.856937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27524819     iterations=    17 aa      1.83471         1.88956         1.53519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12200819     iterations=    14 aa    -0.231677        -3.32580        0.404522E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27524819     iterations=    14 aa      1.03530        -1.84523       -0.460616    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74190752     iterations=    12 aa    -0.830892         1.05516         2.47968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42640914     iterations=    23 aa      2.31507        0.340166E-01     1.13003    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74190752     iterations=    15 aa      1.14211       -0.783633        -2.58179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12737457     iterations=    13 aa    -0.728487         1.07551       -0.957270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59441044     iterations=    11 aa     0.187186       -0.924233        -1.10106    
guidesymopt> BEST orientation guidesym value     -20.74190752     for aa     0.3554837773        0.9331174989        0.6558009961     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9544836     RMS=    0.7632344253E-02
guidesymcheck> mean and sd:         0.4582803621        0.3363446675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5066801956        0.4365896688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.5424359078        3.2822971016       -3.8203003801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24087 E=    -120.952378737609     steps=   53 RMS= 0.76072E-02 Markov E=    -120.954483634850     t=     1470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24088 E=    -120.953507780335     steps=   57 RMS= 0.53689E-02 Markov E=    -120.952378737609     t=     1470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24089 E=    -120.504554025216     steps=  106 RMS= 0.61841E-02 Markov E=    -120.953507780335     t=     1470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24090 E=    -120.952835705406     steps=   65 RMS= 0.70661E-02 Markov E=    -120.953507780335     t=     1470.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24091 E=    -120.363985630481     steps=  126 RMS= 0.53774E-02 Markov E=    -120.952835705406     t=     1470.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24092 E=    -120.198300566720     steps=  100 RMS= 0.73703E-02 Markov E=    -120.952835705406     t=     1470.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24093 E=    -120.538953681436     steps=   71 RMS= 0.74011E-02 Markov E=    -120.952835705406     t=     1470.5
guidesymopt> initial guidesym value for identity orientation=    -20.22248232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23375334    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52621792     iterations=    14 aa     0.614124        -1.18198         2.46287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89581495     iterations=     9 aa      1.14415         2.63409       -0.165854    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84160730     iterations=    11 aa     0.270236        -2.48476        0.978964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52621792     iterations=    11 aa      1.80378         1.20164       -0.978289E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37777791     iterations=    13 aa      1.55867         2.79057         1.23158    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89810708     iterations=    28 aa      1.10846       -0.870135E-01    -1.63848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26228946     iterations=    11 aa     0.363278        -2.83336        0.164927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16356529     iterations=     6 aa      1.98615       -0.978889E-01    -1.32800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52621792     iterations=    18 aa     -1.07815        0.202449        -1.56432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52621792     iterations=    11 aa     0.492147         2.21812        0.757886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16356529     iterations=    15 aa     0.220713         1.82486        0.781100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84160730     iterations=    10 aa    -0.240810        -2.40102        0.800000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70550397     iterations=    12 aa     0.493519        -1.99039       -0.329962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22485402     iterations=     9 aa     -1.21286         1.09719        -1.07249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70550397     iterations=     8 aa     -1.35675        -1.91132        -1.30596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70550397     iterations=    12 aa     -1.41240       -0.364923         2.28542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14059308     iterations=     8 aa     -2.80599        0.435510       -0.170386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13248231     iterations=    14 aa     -1.08943         1.82853        0.366091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22485402     iterations=     7 aa     0.377372        -2.02026        -1.92310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93838346     iterations=     8 aa      1.11623       -0.963534         1.02778    
guidesymopt> BEST orientation guidesym value     -20.89810708     for aa      1.108461559       -0.8701351366E-01    -1.638480640     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5389537     RMS=    0.7401129315E-02
guidesymcheck> mean and sd:         0.4681620801        0.3741197830 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.6083834049        1.6083834049       -3.6443189744
      62        1.8288986549        1.8288986549       -3.4884435637
guidesymcheck> suggest replacing atom       62 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24094 E=     -120.4090105774 steps=   84 RMS= 0.72008E-02                               t=     1470.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24095 E=     -119.4140500444 steps=   75 RMS= 0.57512E-02                               t=     1470.7
guidesymcheck> mean and sd:         0.4726797555        0.3839158273 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9429980636        3.5513814685       -2.6717488122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24096 E=    -119.422584501259     steps=  104 RMS= 0.74942E-02 Markov E=    -120.538953681436     t=     1470.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24097 E=    -119.171892046494     steps=  129 RMS= 0.50037E-02 Markov E=    -120.538953681436     t=     1470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24098 E=    -119.458413072836     steps=   89 RMS= 0.64914E-02 Markov E=    -120.538953681436     t=     1470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24099 E=    -119.873614287899     steps=  141 RMS= 0.63911E-02 Markov E=    -120.538953681436     t=     1470.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24100 E=    -119.671579311752     steps=   83 RMS= 0.52112E-02 Markov E=    -120.538953681436     t=     1471.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24101 E=    -120.081948731867     steps=   80 RMS= 0.79963E-02 Markov E=    -120.538953681436     t=     1471.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24102 E=    -120.243630591358     steps=  140 RMS= 0.66586E-02 Markov E=    -120.538953681436     t=     1471.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24103 E=    -120.954179637166     steps=   88 RMS= 0.74395E-02 Markov E=    -120.538953681436     t=     1471.1
guidesymopt> initial guidesym value for identity orientation=    -20.19989113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22298863    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69013110     iterations=    13 aa     -1.89709         2.16726        -1.50085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02066428     iterations=     9 aa    -0.748713        0.803066        -2.61954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04826489     iterations=    10 aa     0.550642         1.55039         2.09144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59795732     iterations=    12 aa      2.38322         1.73488        -1.40819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20280381     iterations=    14 aa      1.00192         1.47515         2.10160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97931859     iterations=     8 aa    -0.742527         1.63218        0.829236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91243138     iterations=    23 aa    -0.846651        -1.54509        0.372647E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97707687     iterations=    20 aa      1.61839        -1.98950        -1.05731    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69013110     iterations=    28 aa     0.442379        -2.33323        0.994467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59795732     iterations=    17 aa      1.25962         2.29899        -1.21051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22121059     iterations=     8 aa    -0.190384         1.46597        -1.70731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71222117     iterations=    12 aa      1.36764        -1.47426        -1.91170    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69013110     iterations=    21 aa      1.03895        0.127122        -1.30355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95133549     iterations=     9 aa    -0.286398        -1.39032       -0.770300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04826489     iterations=     8 aa      1.08777       -0.816389        -1.02964    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69013110     iterations=    13 aa     0.284743        0.955432        0.822562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52155384     iterations=    21 aa    -0.531349        0.932848       -0.133725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18549900     iterations=    12 aa     -1.13852         1.33522        -1.20644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02326879     iterations=     8 aa     -2.04187       -0.587340        0.929686    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69013110     iterations=    15 aa     -1.19368        -1.82545        0.180096    
guidesymopt> BEST orientation guidesym value     -20.69013110     for aa     0.2847428148        0.9554322020        0.8225623758     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9541796     RMS=    0.7439467096E-02
guidesymcheck> mean and sd:         0.4598986791        0.3359351949 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5266567428        1.5266567428       -3.8946854118
guidesymcheck> mean and sd:         0.4928614270        0.4254614280 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.7454941867        3.3117423643       -3.8270578062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24104 E=    -119.861906577597     steps=  112 RMS= 0.51916E-02 Markov E=    -120.954179637166     t=     1471.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24105 E=    -120.520873402923     steps=   86 RMS= 0.78327E-02 Markov E=    -120.954179637166     t=     1471.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24106 E=    -120.576685822932     steps=   60 RMS= 0.75796E-02 Markov E=    -120.954179637166     t=     1471.3
guidesymopt> initial guidesym value for identity orientation=    -20.12519166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18232493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52101693     iterations=     6 aa     0.600499        -2.28853       -0.546438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00012001     iterations=     6 aa     0.567742         2.58686        0.130479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36858021     iterations=     7 aa      1.23194        0.954390        -2.53734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07366652     iterations=     7 aa      1.20427        -1.13702        -1.17715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86530631     iterations=     9 aa     -2.73812        0.554029        -1.46593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18232493     iterations=    12 aa      2.58892         1.79046       -0.106759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39738738     iterations=    10 aa     -1.59899        -1.43765       -0.153952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42823195     iterations=    12 aa     -2.39995        0.213209        0.811066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18232493     iterations=     8 aa    -0.941615        -3.03300        0.925741E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36858021     iterations=    15 aa     -1.12405        0.365632         1.23561    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52101693     iterations=     7 aa    -0.318043        0.803985       -0.794917    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52101693     iterations=    18 aa     -2.42498        -1.76869        -1.32157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18232493     iterations=    15 aa    -0.223180E-01   -0.780130E-01    -2.00009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40483663     iterations=    17 aa     -2.27273       -0.354918       -0.586281    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52101693     iterations=    14 aa      2.39346         1.06874         1.08746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30365468     iterations=    15 aa     0.966118        0.477282       -0.285213    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41190098     iterations=    14 aa      2.36976       -0.673540        -1.17779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18232493     iterations=    11 aa     -2.74123         1.39962        0.386797E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08024136     iterations=    19 aa     0.641878       -0.895450       -0.959525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52101693     iterations=    11 aa    -0.960132       -0.193392         1.80801    
guidesymopt> BEST orientation guidesym value     -20.52101693     for aa      2.393463239         1.068742027         1.087462366     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5766858     RMS=    0.7579566174E-02
guidesymcheck> mean and sd:         0.4895412606        0.3625134897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6648391621        1.6648391621       -3.2011292624
guidesymcheck> mean and sd:         0.4678365302        0.3379737089 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.5635277612        3.0881851913       -3.7092385840
      30        1.6835440280        2.0132659192       -2.9460394331
guidesymcheck> suggest replacing atom       30 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24107 E=     -120.1027660949 steps=  119 RMS= 0.68176E-02                               t=     1471.4
guidesymcheck> suggest replacing atom        4 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24108 E=     -118.8694029130 steps=   50 RMS= 0.73296E-02                               t=     1471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24109 E=    -118.808770315140     steps=  102 RMS= 0.69287E-02 Markov E=    -120.576685822932     t=     1471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24110 E=    -120.315322339673     steps=  103 RMS= 0.56604E-02 Markov E=    -120.576685822932     t=     1471.6
guidesymopt> initial guidesym value for identity orientation=    -20.30855635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36110511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70397022     iterations=    17 aa    -0.719356        0.290600        0.616044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96290312     iterations=     7 aa    -0.323186       -0.584208       -0.262321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27204955     iterations=     9 aa      2.09128         1.48115        0.433291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03286677     iterations=     9 aa     0.221285         2.05724        0.289348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24193039     iterations=    10 aa     -1.92437        -1.34460        0.939063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55453706     iterations=    10 aa      2.33870        -1.04578        -1.26104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25113974     iterations=    10 aa     -2.35115        0.150347E-01    0.299081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57668615     iterations=    17 aa      1.37916         2.23890        -1.11761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11940949     iterations=    10 aa     0.187280         1.79108        -1.25958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57668615     iterations=    16 aa     -2.40375        -1.32789         1.22634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10660222     iterations=    10 aa      2.53709        0.473230         2.02496    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70397022     iterations=     9 aa    -0.862160       -0.278237         1.92499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10660222     iterations=    19 aa      1.23659        0.932685        -1.64733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19353039     iterations=    12 aa     -1.37704       -0.364867        -1.22854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57668615     iterations=    13 aa     0.680373       -0.523213        0.464340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08908307     iterations=    11 aa    -0.805235         1.21997         1.12503    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70397022     iterations=    13 aa    -0.758219        0.210010        0.831700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55736942     iterations=    13 aa     0.766747        -2.42836         1.16966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55736942     iterations=    15 aa     0.453965        -2.43852         1.07406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37667798     iterations=    15 aa    -0.995828       -0.415864       -0.360550    
guidesymopt> BEST orientation guidesym value     -20.70397022     for aa    -0.8621595154       -0.2782365557         1.924991830     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3153223     RMS=    0.5660426294E-02
guidesymcheck> mean and sd:         0.4847876123        0.4081820257 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8468372527        1.8468372527       -3.3821231005
guidesymcheck> mean and sd:         0.5345114074        0.4811222127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.3551439559        3.7282595281       -3.7703687920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24111 E=    -120.375615657373     steps=   80 RMS= 0.63335E-02 Markov E=    -120.315322339673     t=     1471.7
guidesymopt> initial guidesym value for identity orientation=    -20.69318982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94339706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46737642     iterations=     7 aa     -1.53027       -0.896700E-01    0.338212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65534979     iterations=    11 aa      1.35198         2.33801       -0.933885E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10417701     iterations=    14 aa      1.04982        0.144694         1.67676    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54664141     iterations=    13 aa     -1.01496         2.47155       -0.225567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58147650     iterations=     7 aa     0.271423        0.201882       -0.131375E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54602574     iterations=    14 aa     -2.05562       -0.234314         2.03207    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65442050     iterations=    13 aa      2.30196       -0.922111        -1.02785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61169096     iterations=    12 aa      1.81686        0.738761       -0.884293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94339706     iterations=    12 aa     0.155223       -0.699553E-01     1.48967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54664141     iterations=     7 aa     -2.66163        -1.17284        0.689854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57191533     iterations=    12 aa      1.61169       -0.151772         2.17053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70498117     iterations=     7 aa     0.787298E-01     2.38742       -0.266386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59698048     iterations=    12 aa     0.917745         1.17212        -2.34926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94339706     iterations=     9 aa      1.28355        -3.03635        0.252443E-03
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58147650     iterations=     8 aa      1.41612        -2.69483        0.513021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59698048     iterations=    10 aa    -0.751966        -2.16205        -1.21473    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10417701     iterations=    22 aa     -2.37401       -0.719481         1.08779    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10417701     iterations=    12 aa    -0.810334        -1.04215        -2.62317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46825502     iterations=    14 aa    -0.246248        -1.33435         1.11626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39923879     iterations=    10 aa     0.166907         1.83852        -1.25460    
guidesymopt> BEST orientation guidesym value     -21.10417701     for aa      1.049819356        0.1446943450         1.676761612     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3756157     RMS=    0.6333492516E-02
guidesymcheck> mean and sd:         0.5003668085        0.3901402137 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.7254066377        1.7254066377       -3.7928174550
      51        1.8883789669        1.8883789669       -3.7847526504
guidesymcheck> suggest replacing atom       51 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24112 E=     -119.9495675089 steps=   53 RMS= 0.70291E-02                               t=     1471.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24113 E=     -120.3742940264 steps=   55 RMS= 0.73052E-02                               t=     1471.8
guidesymcheck> mean and sd:         0.5002602287        0.3751023131 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24114 E=    -120.312317152613     steps=   80 RMS= 0.63034E-02 Markov E=    -120.375615657373     t=     1471.8
guidesymopt> initial guidesym value for identity orientation=    -20.42942659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96553120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46353280     iterations=    17 aa      1.17999         1.47415         1.44984    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62922455     iterations=    12 aa      1.26711        0.401495        -1.74581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74565643     iterations=     6 aa     0.708473E-01   -0.751231         1.22397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33994137     iterations=    11 aa     0.760160         2.52796        0.730047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93526643     iterations=    11 aa    -0.568826         1.12987         2.05165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68264953     iterations=    10 aa    -0.647495       -0.628710        0.409787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38953128     iterations=     6 aa     0.117760         2.76174       -0.416594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47044681     iterations=    16 aa    -0.666537         1.96218        -1.00920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52335434     iterations=    10 aa      2.31468       -0.493775         1.38571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33384503     iterations=    11 aa     0.679307        -2.72732        -1.12394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46353280     iterations=     9 aa      1.65114       -0.122663        0.300673E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48862315     iterations=    10 aa     -1.11153         1.24855       -0.729776E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52335434     iterations=    11 aa    -0.735814E-01     1.12476       -0.187615    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96553120     iterations=     8 aa     -2.09796         1.52880         1.41448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68264953     iterations=    11 aa    -0.545144       -0.736976        0.713341    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96553120     iterations=    10 aa      1.06703         1.84328       -0.102550    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96553120     iterations=     8 aa    -0.703601E-01     2.17774        0.547939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60044887     iterations=    15 aa     0.323623        -1.52772         1.77937    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96288788     iterations=    11 aa    -0.246173        0.830435       -0.985591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52329163     iterations=     6 aa    -0.611620        0.342251E-01    -2.25602    
guidesymopt> BEST orientation guidesym value     -20.96553120     for aa     -2.097958862         1.528803392         1.414481069     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3123172     RMS=    0.6303380371E-02
guidesymcheck> mean and sd:         0.5112755852        0.4465685269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.6463221240        2.6463221240       -3.4235083155
guidesymcheck> mean and sd:         0.4706839962        0.3972358637 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.7437068266        2.6822723440       -3.8501938583
      51        2.1089483328        3.5844501041       -3.8470121500
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24115 E=     -117.7137276806 steps=   76 RMS= 0.70477E-02                               t=     1471.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24116 E=     -118.0878337999 steps=   62 RMS= 0.67365E-02                               t=     1471.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24117 E=    -117.793164103019     steps=  129 RMS= 0.62137E-02 Markov E=    -120.312317152613     t=     1472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24118 E=    -119.786651615648     steps=   65 RMS= 0.67740E-02 Markov E=    -120.312317152613     t=     1472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24119 E=    -119.896367890356     steps=   90 RMS= 0.75036E-02 Markov E=    -120.312317152613     t=     1472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24120 E=    -119.815708669926     steps=   69 RMS= 0.66831E-02 Markov E=    -120.312317152613     t=     1472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24121 E=    -119.326435067735     steps=  101 RMS= 0.67675E-02 Markov E=    -120.312317152613     t=     1472.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24122 E=    -119.712868277983     steps=   76 RMS= 0.78384E-02 Markov E=    -120.312317152613     t=     1472.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24123 E=    -119.163835697303     steps=   73 RMS= 0.71879E-02 Markov E=    -120.312317152613     t=     1472.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24124 E=    -120.474007017574     steps=   80 RMS= 0.48303E-02 Markov E=    -120.312317152613     t=     1472.3
guidesymopt> initial guidesym value for identity orientation=    -20.43928822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88452304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88479064     iterations=     9 aa     0.993041       -0.261134         2.26304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76180094     iterations=     8 aa     -2.01120        0.835175        -1.31079    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88453530     iterations=    10 aa     -2.21856        -1.18199         1.36839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45187453     iterations=     9 aa      2.63701        0.562118         1.56003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44091441     iterations=     7 aa     0.828768E-01    0.977755        0.214660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57537245     iterations=    12 aa     -1.55440         1.72582        -1.35318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49051354     iterations=    15 aa     0.500579        0.437231       -0.408972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70300830     iterations=    10 aa     0.284719E-01   -0.278533       -0.483364E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88452304     iterations=    11 aa      2.26267        0.203417       -0.697589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56913957     iterations=    10 aa     0.320694       -0.129253        -1.95048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57600160     iterations=     8 aa     0.479682E-01   -0.928740E-01    -2.00964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60113325     iterations=    11 aa    -0.964608         1.35563        -1.33525    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88453530     iterations=    11 aa     -1.00804         1.87357       -0.335999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55262940     iterations=     7 aa     0.656436         1.69451       -0.404241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60113325     iterations=     6 aa      1.61912       -0.252996       -0.780774E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51546657     iterations=    13 aa     -1.49089       -0.283832        0.886402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84243194     iterations=    26 aa     0.407535E-01     1.02223        -1.54014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39523723     iterations=    10 aa    -0.840738         1.12444       -0.167184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80149540     iterations=    10 aa     0.373374         1.01959        0.734034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60113325     iterations=    12 aa     0.555342         2.07799         1.98584    
guidesymopt> BEST orientation guidesym value     -20.88479064     for aa     0.9930413936       -0.2611336531         2.263043880     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4740070     RMS=    0.4830314549E-02
guidesymcheck> mean and sd:         0.6124180631        0.7975871890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        5.1095971055        5.1095971055       -3.8550225818
guidesymcheck> mean and sd:         0.5398035479        0.5886838732 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        2.4317324699        2.5724739764       -3.8014950640
      12        2.5212049168        3.6543690759       -3.3739885563
guidesymcheck> suggest replacing atom       12 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24125 E=     -119.8585564916 steps=   97 RMS= 0.65201E-02                               t=     1472.4
guidesymcheck> suggest replacing atom       47 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24126 E=     -118.5306982677 steps=   76 RMS= 0.78535E-02                               t=     1472.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24127 E=    -119.320386689662     steps=  113 RMS= 0.75623E-02 Markov E=    -120.474007017574     t=     1472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24128 E=    -119.946644714573     steps=   70 RMS= 0.72506E-02 Markov E=    -120.474007017574     t=     1472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24129 E=    -120.473531615526     steps=   75 RMS= 0.65115E-02 Markov E=    -120.474007017574     t=     1472.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24130 E=    -119.309629505336     steps=  117 RMS= 0.56765E-02 Markov E=    -120.473531615526     t=     1472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24131 E=    -119.619938256624     steps=  103 RMS= 0.78164E-02 Markov E=    -120.473531615526     t=     1472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24132 E=    -120.089530702411     steps=  122 RMS= 0.63628E-02 Markov E=    -120.473531615526     t=     1472.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24133 E=    -120.405875371146     steps=  114 RMS= 0.60568E-02 Markov E=    -120.473531615526     t=     1472.9
guidesymopt> initial guidesym value for identity orientation=    -20.39111915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77554415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69343620     iterations=     5 aa    -0.468508       -0.754896        -1.28946    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10787842     iterations=    14 aa    -0.763472        0.291039        0.798852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72372974     iterations=    19 aa     -2.19931       -0.744082       -0.278880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63145288     iterations=     8 aa     0.258303        0.575700        0.322069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71294969     iterations=    10 aa     -1.40831        0.168618        -1.40625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77554415     iterations=    17 aa     0.634830        0.708757        0.290323E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92675954     iterations=    16 aa      1.26304         1.65570       -0.222201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45490789     iterations=    12 aa     0.354587        -1.47878        -1.40908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72049800     iterations=    10 aa      1.70363        -1.68851         2.01692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80946976     iterations=    12 aa     -2.22655       -0.474485         1.23600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80946976     iterations=     7 aa     0.816994         2.16622        -1.30586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92675954     iterations=     8 aa    -0.760285       -0.770524       -0.557105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54196942     iterations=     7 aa     -1.81800        0.351462         1.66397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86965270     iterations=    10 aa     0.244984         2.30270        0.297567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50138644     iterations=    14 aa    -0.689485        -2.11415        -1.43490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80946976     iterations=     9 aa      1.27526        0.105926         1.59922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71294969     iterations=    13 aa    -0.627327        -1.14331        0.614280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58981722     iterations=    10 aa    -0.836071         3.02586       -0.300165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86965270     iterations=    13 aa      2.00909         1.27412       -0.611630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71294969     iterations=    13 aa     0.347912        -1.49066         1.82289    
guidesymopt> BEST orientation guidesym value     -21.10787842     for aa    -0.7634720965        0.2910392145        0.7988515639     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4058754     RMS=    0.6056788529E-02
guidesymcheck> mean and sd:         0.4746074390        0.3481311556 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8680257419        1.8680257419       -3.4089229078
guidesymcheck> mean and sd:         0.4958850755        0.3702495453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24134 E=    -119.923931375843     steps=  120 RMS= 0.53474E-02 Markov E=    -120.405875371146     t=     1473.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24135 E=    -120.533964512563     steps=   68 RMS= 0.74367E-02 Markov E=    -120.405875371146     t=     1473.0
guidesymopt> initial guidesym value for identity orientation=    -20.58464902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84398351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72197232     iterations=     8 aa     0.312096E-01   -0.818084       -0.120507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53189108     iterations=     9 aa      2.90192       -0.229578         1.32654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74386345     iterations=     9 aa    -0.505483        0.693629         2.35981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71894421     iterations=    10 aa    -0.430326       -0.703500       -0.291194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63472517     iterations=    11 aa     0.863095        -1.10969        0.949684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71325130     iterations=     7 aa    -0.745313E-01    -1.30762        -2.27721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75069985     iterations=     8 aa      1.27913        -2.27295       -0.676053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77340259     iterations=     8 aa     -2.04758         1.76227        -1.15834    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91834633     iterations=    21 aa     0.979429       -0.160570         1.11785    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24164888     iterations=    11 aa     0.787981        0.879439        -2.80687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40501145     iterations=     9 aa     -1.29370        0.982326         2.05267    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24164888     iterations=     6 aa    -0.885569       -0.745942         2.74546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63472517     iterations=    11 aa     -2.04870        0.633925         1.57046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54569908     iterations=     8 aa     0.763622         1.45384        -2.00697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71894421     iterations=     7 aa      1.03717       -0.567665         2.69929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62374018     iterations=    13 aa      2.27673        0.697368       -0.547104E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84398351     iterations=    12 aa     -1.24660        -1.84281        0.156945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55886534     iterations=    10 aa    -0.630427         1.41023        0.265436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48734571     iterations=    12 aa      1.45946         1.21838         1.61715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62182073     iterations=     6 aa    -0.795159E-01     1.54290        -2.37136    
guidesymopt> BEST orientation guidesym value     -21.24164888     for aa    -0.8855691367       -0.7459420869         2.745464268     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5339645     RMS=    0.7436723376E-02
guidesymcheck> mean and sd:         0.4490852735        0.3602389114 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.5414334932        1.5414334932       -3.4063277510
      30        1.8295228313        1.8295228313       -3.5183553078
guidesymcheck> suggest replacing atom       30 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24136 E=     -120.2135261901 steps=   55 RMS= 0.67472E-02                               t=     1473.1
guidesymcheck> suggest replacing atom       24 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24137 E=     -119.4736034947 steps=   81 RMS= 0.70964E-02                               t=     1473.1
guidesymcheck> mean and sd:         0.4646721096        0.3739102207 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24138 E=    -119.022089731503     steps=  106 RMS= 0.76887E-02 Markov E=    -120.533964512563     t=     1473.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24139 E=    -120.558498431973     steps=   84 RMS= 0.68449E-02 Markov E=    -120.533964512563     t=     1473.2
guidesymopt> initial guidesym value for identity orientation=    -20.41950496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16546715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76743272     iterations=     9 aa     -1.82979         1.65175        0.719931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55693982     iterations=     9 aa     0.321107       -0.422916         2.04673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63320217     iterations=    12 aa      1.94559        0.173927         1.61388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84430927     iterations=     8 aa      1.71671         2.11755        -1.38401    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59231914     iterations=     8 aa     0.103878       -0.658888E-03   -0.980672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48836321     iterations=    11 aa     0.424416        -1.88185        -2.15105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69098874     iterations=    12 aa     -1.59081        -1.51192       -0.106172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59983873     iterations=    13 aa      1.15899       -0.943504E-02   -0.643627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54139919     iterations=     7 aa     -2.17826         1.62362       -0.621783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79328360     iterations=    12 aa     -1.26875       -0.245900       -0.820500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57341636     iterations=     9 aa    -0.671044         1.25273        0.958313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95229151     iterations=     8 aa     -2.18143        0.295062E-01     1.02526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76743272     iterations=     6 aa     0.669048E-02   -0.802449       -0.128793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55693982     iterations=     9 aa      2.49883         1.22169       -0.412197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50966128     iterations=     7 aa     -2.53292         1.51546        0.223337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59231914     iterations=     9 aa     -1.89396         2.48086       -0.153634    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16546715     iterations=    23 aa    -0.861617        0.153230         1.12710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31407759     iterations=     8 aa     0.429130         2.86791        -1.03234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50354097     iterations=    13 aa     -1.32924        -1.31783         1.78206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60356510     iterations=    10 aa    -0.166253        -2.45552        -1.41935    
guidesymopt> BEST orientation guidesym value     -21.16546715     for aa      2.475309228        0.3137365732        0.8577160257     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5584984     RMS=    0.6844933305E-02
guidesymcheck> mean and sd:         0.4809090049        0.3860063266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8028009093        1.8028009093       -3.5469498745
guidesymcheck> mean and sd:         0.4531185056        0.3560508792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9954332686        2.2782981457       -3.6321544050
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24140 E=    -120.638885109352     steps=   64 RMS= 0.73044E-02 Markov E=    -120.558498431973     t=     1473.3
guidesymopt> initial guidesym value for identity orientation=    -20.49727073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13997280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61094699     iterations=     6 aa     0.718017         1.13418         2.35174    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67031751     iterations=    10 aa    -0.378455       -0.746270         1.44112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85282048     iterations=    17 aa    -0.592929       -0.845707       -0.192038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53723484     iterations=    16 aa      1.61493        0.793397E-01    0.662240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85282048     iterations=     8 aa    -0.769490         2.14700        0.970988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45651021     iterations=     8 aa     0.998573        0.339815        -2.11809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62056497     iterations=    10 aa    -0.883628         2.77276        -1.88668    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76913951     iterations=    12 aa    -0.563914        -2.34841        0.745846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01917058     iterations=    12 aa      1.37743         2.01855        -1.47739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73995910     iterations=    11 aa    -0.103255        -1.39117         1.45493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53690910     iterations=     8 aa    -0.117921       -0.238613        -1.48062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61094699     iterations=     7 aa     0.942370        0.682666         1.70205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61999020     iterations=     8 aa     0.823795E-01    0.439061E-01    0.318949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78735748     iterations=     9 aa     -1.76477        -1.81853       -0.135568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67897504     iterations=     9 aa     -1.54542        0.754366        -2.29880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66946983     iterations=     7 aa     -2.29118        0.210181         1.24315    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13997280     iterations=    16 aa    -0.962441       -0.460368         2.24174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45651021     iterations=    12 aa     0.661654        0.640455        -1.31195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76913951     iterations=     9 aa      2.44008        -1.94250         1.34488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61948259     iterations=    14 aa     -2.02176       -0.688226E-01   -0.416356    
guidesymopt> BEST orientation guidesym value     -21.13997280     for aa    -0.9624412918       -0.4603681023         2.241738585     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6388851     RMS=    0.7304390669E-02
guidesymcheck> mean and sd:         0.4610328164        0.3520055418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.0251051874        2.0251051874       -3.6280746945
guidesymcheck> mean and sd:         0.4945619922        0.3835996519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8435873586        2.0019649813       -3.5183849905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24141 E=    -119.916509018681     steps=  101 RMS= 0.76427E-02 Markov E=    -120.638885109352     t=     1473.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24142 E=    -120.639505741183     steps=   61 RMS= 0.76536E-02 Markov E=    -120.638885109352     t=     1473.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24143 E=    -119.314741582173     steps=  136 RMS= 0.79964E-02 Markov E=    -120.639505741183     t=     1473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24144 E=    -120.648894007423     steps=   88 RMS= 0.63414E-02 Markov E=    -120.639505741183     t=     1473.6
guidesymopt> initial guidesym value for identity orientation=    -20.60140440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73467188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97275121     iterations=     8 aa      2.25154        -1.24671        -1.41625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83456089     iterations=    12 aa      2.59659       -0.644136E-01    -1.04546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74252174     iterations=     7 aa      1.63996        -1.16542         1.33828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15975602     iterations=    12 aa     -1.83696        -2.17300         1.54536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65568120     iterations=     8 aa     -1.08350       -0.272086        -2.54718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96077116     iterations=    11 aa     0.724879        0.923315        -2.58217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90054684     iterations=    12 aa     -1.36540        -1.52942        0.240334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97571321     iterations=    13 aa      1.69268        -2.08973         1.32156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79994560     iterations=    16 aa    -0.203200        -1.35798        -2.14381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44487937     iterations=    16 aa     0.576089       -0.494900E-01     1.37160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97275121     iterations=    17 aa    -0.522684       -0.887717        0.332799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96077116     iterations=    11 aa    -0.573644        0.617478        0.201506E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74252174     iterations=     8 aa     0.893728        -1.61676        0.742940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74252174     iterations=     8 aa     0.735135        -1.67267        0.615861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96077116     iterations=    10 aa    -0.313583        0.801728       -0.685620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42714604     iterations=    11 aa     -1.07337        -2.59554       -0.239345E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66914800     iterations=    12 aa      1.31402         2.45766        0.975972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97275121     iterations=    10 aa    -0.280097E-01    -1.10363         1.24845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82993690     iterations=     8 aa     0.387394        -1.51003         1.92611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97571321     iterations=    14 aa    -0.124842         1.02914         1.56009    
guidesymopt> BEST orientation guidesym value     -21.15975602     for aa     -1.836956656        -2.172996533         1.545355653     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6488940     RMS=    0.6341411131E-02
guidesymcheck> mean and sd:         0.4469009946        0.3188839562 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4527386814        0.3247615780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24145 E=    -118.246179178826     steps=   96 RMS= 0.55339E-02 Markov E=    -120.648894007423     t=     1473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24146 E=    -119.415573148883     steps=   81 RMS= 0.76943E-02 Markov E=    -120.648894007423     t=     1473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24147 E=    -118.715333025147     steps=   94 RMS= 0.77237E-02 Markov E=    -120.648894007423     t=     1473.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24148 E=    -120.256621899620     steps=   75 RMS= 0.69599E-02 Markov E=    -120.648894007423     t=     1473.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24149 E=    -118.639177944948     steps=  133 RMS= 0.72985E-02 Markov E=    -120.648894007423     t=     1473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24150 E=    -119.979183682398     steps=   66 RMS= 0.78997E-02 Markov E=    -120.648894007423     t=     1473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24151 E=    -120.549720927508     steps=  119 RMS= 0.63127E-02 Markov E=    -120.648894007423     t=     1474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24152 E=    -119.868054791673     steps=   88 RMS= 0.65134E-02 Markov E=    -120.648894007423     t=     1474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24153 E=    -120.297945075621     steps=  121 RMS= 0.56190E-02 Markov E=    -120.648894007423     t=     1474.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24154 E=    -120.008885703197     steps=  103 RMS= 0.79489E-02 Markov E=    -120.648894007423     t=     1474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24155 E=    -119.173703675583     steps=   78 RMS= 0.69304E-02 Markov E=    -120.648894007423     t=     1474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24156 E=    -120.355047227543     steps=   90 RMS= 0.74957E-02 Markov E=    -120.648894007423     t=     1474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24157 E=    -120.192130540748     steps=   83 RMS= 0.69984E-02 Markov E=    -120.648894007423     t=     1474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24158 E=    -120.388209815071     steps=   91 RMS= 0.79781E-02 Markov E=    -120.648894007423     t=     1474.4
guidesymopt> initial guidesym value for identity orientation=    -20.68354399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97400280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11273028     iterations=    13 aa    -0.584917         2.14808       -0.536551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11273028     iterations=    12 aa     0.235085         2.32771       -0.917510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82636114     iterations=    15 aa      2.71607       -0.131267       -0.653608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68008704     iterations=     8 aa    -0.928768E-01     2.93611         1.00591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98004621     iterations=    11 aa      2.00062         1.79331         1.27275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96896496     iterations=     9 aa    -0.366453       -0.999901        0.623951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50426399     iterations=    18 aa     -2.22689       -0.149413         2.14420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75341497     iterations=    14 aa     -1.50341       -0.695608        0.732858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67417702     iterations=    17 aa     -1.01363        0.952658        0.932348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74009981     iterations=     6 aa     0.703346        0.987975        -2.19772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68008704     iterations=     8 aa    -0.612747        0.337960        -1.13858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59440427     iterations=    12 aa     0.964471         1.58239        0.803105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90833153     iterations=     8 aa     -2.34288         1.48962         1.24087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76208526     iterations=     7 aa    -0.439204        -1.37767        0.216446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96896496     iterations=     9 aa     0.625403E-01    -1.14007         1.35126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49311509     iterations=    12 aa     0.339781        0.230821        -1.37419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94968500     iterations=    20 aa     0.104986       -0.771155E-01    -2.46411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94968500     iterations=     7 aa    -0.680658         3.10170       -0.146881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98004621     iterations=    11 aa    -0.889508       -0.913207         2.61879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67417702     iterations=    15 aa    -0.180637         1.32083       -0.215494    
guidesymopt> BEST orientation guidesym value     -21.11273028     for aa    -0.5849169595         2.148084773       -0.5365505994     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3882098     RMS=    0.7978105365E-02
guidesymcheck> mean and sd:         0.4389835265        0.2988345295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3682754260        1.3682754260       -3.5804726976
guidesymcheck> mean and sd:         0.4380790343        0.2992094032 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.3488886020        2.3712975869       -3.4713872144
      51        1.3689592379        2.4844619897       -3.9213451936
guidesymcheck> suggest replacing atom       51 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24159 E=     -119.2805512977 steps=   87 RMS= 0.67676E-02                               t=     1474.5
guidesymcheck> suggest replacing atom       23 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24160 E=     -118.6823050469 steps=   58 RMS= 0.73099E-02                               t=     1474.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24161 E=    -119.434804834146     steps=  111 RMS= 0.65095E-02 Markov E=    -120.388209815071     t=     1474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24162 E=    -119.219142872031     steps=  125 RMS= 0.74544E-02 Markov E=    -120.388209815071     t=     1474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24163 E=    -119.920200442427     steps=   79 RMS= 0.66862E-02 Markov E=    -120.388209815071     t=     1474.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24164 E=    -120.848200585665     steps=   84 RMS= 0.55772E-02 Markov E=    -120.388209815071     t=     1474.7
guidesymopt> initial guidesym value for identity orientation=    -20.77862594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90291970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26800463     iterations=    11 aa     0.892865         2.29029        -1.16327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98724957     iterations=    11 aa      2.08587         1.79176         1.32456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07526942     iterations=    10 aa     0.862298        0.405200       -0.745653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10300494     iterations=    25 aa     0.905247E-01   -0.114363        -2.79591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76929061     iterations=    13 aa    -0.956136       -0.430664        -2.20457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50398780     iterations=     6 aa      1.45370        0.657520       -0.288372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70708093     iterations=    15 aa     0.239393        -2.92645        -1.04189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80993569     iterations=    11 aa     -1.51045       -0.714614        0.665515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91064600     iterations=     8 aa      2.44385       -0.414248        -1.35483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07526942     iterations=    14 aa     0.374931E-02    -2.33440        0.780022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76929061     iterations=     9 aa     0.284616         2.29908       -0.164832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69395688     iterations=     8 aa    -0.627023        -1.16244        0.146760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47722343     iterations=     9 aa     0.726145        0.427252        -2.28797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59145611     iterations=     7 aa     0.122808         2.60817         1.81398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80993569     iterations=    11 aa     -1.50107        0.749534       -0.715923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93258315     iterations=    16 aa     -1.02797       -0.582505E-01    -1.50150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73448891     iterations=     8 aa     0.563273        0.376463         2.61094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47722343     iterations=     7 aa    -0.604583        0.418849         1.54722    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26800463     iterations=    23 aa    -0.555652        -1.09832        -2.17027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07526942     iterations=    10 aa     -1.92256        -1.13794       -0.338884    
guidesymopt> BEST orientation guidesym value     -21.26800463     for aa    -0.5556523216        -1.098323719        -2.170271737     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8482006     RMS=    0.5577166912E-02
guidesymcheck> mean and sd:         0.4452533005        0.3389239682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6307257948        1.6307257948       -3.8401454915
guidesymcheck> mean and sd:         0.4135258089        0.3024368271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4242384824        3.0549642772       -3.8401454915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24165 E=    -119.826390664577     steps=  162 RMS= 0.72446E-02 Markov E=    -120.848200585665     t=     1474.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24166 E=    -120.452542784454     steps=   73 RMS= 0.74575E-02 Markov E=    -120.848200585665     t=     1474.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24167 E=    -119.063100194253     steps=  128 RMS= 0.72003E-02 Markov E=    -120.848200585665     t=     1475.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24168 E=    -119.756698784544     steps=  134 RMS= 0.69469E-02 Markov E=    -120.848200585665     t=     1475.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24169 E=    -120.859344915751     steps=  121 RMS= 0.69531E-02 Markov E=    -120.848200585665     t=     1475.1
guidesymopt> initial guidesym value for identity orientation=    -20.84837049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98504821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56686604     iterations=     6 aa     -1.69318        0.243002       -0.752562    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14385479     iterations=     7 aa      2.08153       -0.868438        0.443881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80392924     iterations=     9 aa    -0.116111        -1.40809        0.813640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79507367     iterations=     8 aa      1.56776         1.46473        0.168752    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14385479     iterations=    10 aa      2.36835        0.915043         1.16336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06870154     iterations=    17 aa    -0.144828         2.36761        0.804112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74827207     iterations=     7 aa    -0.289158        -1.70838        -2.17161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60563794     iterations=     7 aa      2.06429       -0.702999         2.01067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65125701     iterations=    10 aa     -1.22841         1.85662        -2.26290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73005935     iterations=    10 aa    -0.672574E-01     1.68244        -2.39165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06870154     iterations=    14 aa    -0.948924       -0.195625        -1.21696    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14385479     iterations=    11 aa     -1.24991        -2.27850        -1.23507    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14385479     iterations=     8 aa     0.414941         1.06301        -2.08510    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23801330     iterations=    11 aa    -0.823231         1.00775         2.52676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92794550     iterations=     8 aa    -0.144578E-01    -2.42697        -1.35483    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23801330     iterations=    13 aa     0.723553        0.605128       -0.289628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63370987     iterations=     6 aa     -1.37442        0.762645        -1.55203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92794550     iterations=     9 aa      1.02313         2.47102         1.59414    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23801330     iterations=    14 aa     -1.40257        -1.69770        0.304799E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14385479     iterations=    11 aa    -0.546151        0.747862       -0.256184    
guidesymopt> BEST orientation guidesym value     -21.23801330     for aa     -1.402565335        -1.697699037        0.3047991858E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8593449     RMS=    0.6953077570E-02
guidesymcheck> mean and sd:         0.4823153125        0.4178338571 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.9105137581        1.9105137581       -3.4114916003
      12        2.2870898818        2.2870898818       -3.2149127671
guidesymcheck> suggest replacing atom       12 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24170 E=     -119.8484681001 steps=   86 RMS= 0.74724E-02                               t=     1475.2
guidesymcheck> suggest replacing atom       38 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24171 E=     -119.1758512366 steps=   60 RMS= 0.63347E-02                               t=     1475.3
guidesymcheck> mean and sd:         0.4491730333        0.3413999797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8417640735        2.6728189688       -3.6341726252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24172 E=    -118.287841371844     steps=  131 RMS= 0.70983E-02 Markov E=    -120.859344915751     t=     1475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24173 E=    -119.807775260098     steps=  109 RMS= 0.79048E-02 Markov E=    -120.859344915751     t=     1475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24174 E=    -120.647611868987     steps=   75 RMS= 0.74520E-02 Markov E=    -120.859344915751     t=     1475.4
guidesymopt> initial guidesym value for identity orientation=    -21.01166374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22364675    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22364675     iterations=    10 aa     0.945944E-01   -0.352114E-03   -0.869875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09975256     iterations=     8 aa     -1.36356       -0.108210        -1.12488    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.52458148     iterations=    16 aa      1.00621        0.132150        -1.35501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.40658412     iterations=     8 aa    -0.994725       -0.278728E-01     1.34944    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52458148     iterations=     9 aa     -2.41932        0.310195        -1.02691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22364675     iterations=     7 aa     -2.77361         1.34254       -0.109105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95168427     iterations=     6 aa      1.58604        0.488883         1.71586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.40658412     iterations=     8 aa      2.34762        0.670896E-01    0.770664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95419301     iterations=    11 aa     0.987797         1.02071        -2.08272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.50593709     iterations=    10 aa    -0.449747E-01    -1.04457        -1.43620    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52458148     iterations=     8 aa     -2.18401         1.71324        -1.39361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02521958     iterations=    14 aa      2.34678        -2.28441        0.968634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08315841     iterations=    12 aa     -1.30992         1.17134        -1.17277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00392205     iterations=    11 aa     0.576091       -0.914861        -1.23682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.50593709     iterations=    12 aa     -2.23349        -1.47090         1.35594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95806478     iterations=    10 aa     -1.93104         1.19036        -1.75623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95168427     iterations=    14 aa     -1.77345        0.361031        0.823737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09975256     iterations=     7 aa     -1.30017         1.29286        -2.45470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00392205     iterations=    13 aa     0.922222        0.735389         1.80716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94698692     iterations=    18 aa    -0.379381       -0.761084         2.08659    
guidesymopt> BEST orientation guidesym value     -21.52458148     for aa      1.006207922        0.1321502418        -1.355009965     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6476119     RMS=    0.7451971317E-02
guidesymcheck> mean and sd:         0.4479317480        0.4011748386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.4035663764        2.4035663764       -3.7172285752
guidesymcheck> mean and sd:         0.4383750870        0.3649510301 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.7492395663        4.1528059427       -3.7172285752
      38        1.8403239778        3.2962518031       -3.4535907940
guidesymcheck> suggest replacing atom       38 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24175 E=     -119.3659125190 steps=   74 RMS= 0.58835E-02                               t=     1475.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24176 E=     -119.7703436951 steps=   52 RMS= 0.73280E-02                               t=     1475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24177 E=    -119.599486357657     steps=  142 RMS= 0.60548E-02 Markov E=    -120.647611868987     t=     1475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24178 E=    -119.632384333873     steps=   96 RMS= 0.66610E-02 Markov E=    -120.647611868987     t=     1475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24179 E=    -120.817705306885     steps=   74 RMS= 0.68780E-02 Markov E=    -120.647611868987     t=     1475.7
guidesymopt> initial guidesym value for identity orientation=    -20.84210100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07804337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78518843     iterations=     8 aa    -0.795435         1.73051        -1.06688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90452202     iterations=    10 aa     0.656093        0.928458E-01   -0.338250    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77720718     iterations=     8 aa      1.34865         2.64472       -0.789798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02111519     iterations=     9 aa    -0.367801        -1.42236        0.307563    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14383815     iterations=    10 aa      1.94219       -0.729020        0.209053E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33433501     iterations=    17 aa     -2.12005       -0.795983       -0.528641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07804337     iterations=     8 aa     -3.05560       -0.187764       -0.432813E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99321133     iterations=    11 aa     -1.04057        -1.48946         1.40534    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33433501     iterations=    17 aa     -1.46512        -1.65688        0.387885E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86851213     iterations=    11 aa     0.226532         1.45316        0.108058E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78518843     iterations=     7 aa     0.521223        -1.42565        -1.37616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93424282     iterations=     8 aa     -1.77731        -1.37981         1.92969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99321133     iterations=     7 aa      1.02528        -1.40971        -1.49385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74850340     iterations=    10 aa      1.98692         1.46443         1.79632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.28556669     iterations=    10 aa    -0.874171        0.275207        0.715999    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33433501     iterations=    14 aa     0.325724        0.893472        0.699647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64849016     iterations=    12 aa     -1.87309       -0.183395         2.16952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02404049     iterations=    11 aa    -0.274951       -0.893271        0.742226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86406743     iterations=    11 aa    -0.746019        -2.68904         1.53100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99321133     iterations=    18 aa      1.26036        -1.05655        -1.13173    
guidesymopt> BEST orientation guidesym value     -21.33433501     for aa     -2.120054665       -0.7959826116       -0.5286413116     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8177053     RMS=    0.6878042397E-02
guidesymcheck> mean and sd:         0.4423806145        0.3908650557 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.7229498780        1.7229498780       -3.8166667750
      38        1.7823359688        1.7823359688       -3.4064490309
      12        2.1328290819        2.1328290819       -3.2249362934
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24180 E=     -119.7753612273 steps=   64 RMS= 0.67861E-02                               t=     1475.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24181 E=     -119.1125955015 steps=   90 RMS= 0.66458E-02                               t=     1475.9
guidesymcheck> mean and sd:         0.4672290161        0.4095315311 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.7419005718        3.5242365406       -2.5954281489
      51        2.1880773928        3.9110272708       -2.6214837768
guidesymcheck> suggest replacing atom       51 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24182 E=     -119.8804671616 steps=  122 RMS= 0.60122E-02                               t=     1475.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24183 E=     -119.4041705384 steps=   58 RMS= 0.54938E-02                               t=     1476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24184 E=    -118.394519798674     steps=  128 RMS= 0.71258E-02 Markov E=    -120.817705306885     t=     1476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24185 E=    -120.818148578344     steps=   77 RMS= 0.59092E-02 Markov E=    -120.817705306885     t=     1476.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24186 E=    -119.756627030127     steps=   87 RMS= 0.79382E-02 Markov E=    -120.818148578344     t=     1476.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24187 E=    -120.384245256360     steps=   84 RMS= 0.67890E-02 Markov E=    -120.818148578344     t=     1476.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24188 E=    -119.418869020699     steps=   70 RMS= 0.60392E-02 Markov E=    -120.818148578344     t=     1476.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24189 E=    -119.858037148802     steps=  183 RMS= 0.77905E-02 Markov E=    -120.818148578344     t=     1476.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24190 E=    -119.878766378779     steps=  135 RMS= 0.75076E-02 Markov E=    -120.818148578344     t=     1476.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24191 E=    -120.817424052520     steps=   85 RMS= 0.75962E-02 Markov E=    -120.818148578344     t=     1476.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24192 E=    -120.878959766802     steps=   57 RMS= 0.60150E-02 Markov E=    -120.817424052520     t=     1476.5
guidesymopt> initial guidesym value for identity orientation=    -20.72950727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91694767    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01388727     iterations=    12 aa     0.762752         2.14462        0.421174    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23988613     iterations=    13 aa    -0.431852         1.04710         2.05129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91694767     iterations=    14 aa     0.894550E-01   -0.919151E-02   -0.719414    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23988613     iterations=     8 aa    -0.442282         1.04676         2.06645    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63599691     iterations=    14 aa    -0.401128         2.81627        0.230584    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72109934     iterations=     9 aa    -0.845884        -1.45617       -0.562060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63599691     iterations=     9 aa     0.531947E-01   -0.340905         1.03475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85752948     iterations=    14 aa      1.18909         1.33836        -1.25380    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34621196     iterations=     9 aa     -2.37758       -0.765788         1.18256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68549757     iterations=    13 aa    -0.113786        0.848869         2.60595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55439786     iterations=     9 aa      1.36569        -2.26352        -1.30865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74267208     iterations=     8 aa     -1.44455         2.23746       -0.316923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23988613     iterations=    10 aa     0.364093        0.865965        0.616559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22041360     iterations=    18 aa    -0.651770        0.624647       -0.131730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01388727     iterations=     9 aa    -0.787946       -0.461603       -0.569569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81627136     iterations=    10 aa    -0.175589         2.08774        -1.47757    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.34621196     iterations=     9 aa     -1.31174         1.74942       -0.100249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87852156     iterations=     6 aa     0.591735        -1.45158         1.57787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84939502     iterations=    14 aa    -0.107739       -0.930662         2.44456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84939502     iterations=    16 aa    -0.539211       -0.519754         1.15264    
guidesymopt> BEST orientation guidesym value     -21.34621196     for aa     -1.311742551         1.749415250       -0.1002494759     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8789598     RMS=    0.6015037704E-02
guidesymcheck> mean and sd:         0.4279389040        0.3049172717 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4270810581        0.3204261703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4780532202        1.5753513706       -3.2807492352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24193 E=    -120.074295382379     steps=   81 RMS= 0.79386E-02 Markov E=    -120.878959766802     t=     1476.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24194 E=    -120.543313191845     steps=   85 RMS= 0.66862E-02 Markov E=    -120.878959766802     t=     1476.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24195 E=    -119.199108101320     steps=  149 RMS= 0.50980E-02 Markov E=    -120.878959766802     t=     1476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24196 E=    -120.759976485321     steps=   66 RMS= 0.74275E-02 Markov E=    -120.878959766802     t=     1476.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24197 E=    -120.872342170433     steps=   59 RMS= 0.66806E-02 Markov E=    -120.878959766802     t=     1476.8
guidesymopt> initial guidesym value for identity orientation=    -20.82628348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03085929    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23303926     iterations=    16 aa     0.408729         1.06312        -2.15405    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71102829     iterations=     7 aa     -1.65522         2.08441       -0.197618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87612271     iterations=    13 aa    -0.661449        0.403310        -1.06021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81892195     iterations=    12 aa     -1.68549        0.808220         1.51129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93721846     iterations=    10 aa      1.03164         1.54881        0.345275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03085929     iterations=    11 aa     0.853590E-01   -0.167111E-01    -1.07430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03085929     iterations=     9 aa     -2.14972        -2.18679        0.552650E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88381885     iterations=    16 aa    -0.440686        0.781523        -2.31037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89850855     iterations=     6 aa    -0.170213        -1.40428        0.754839    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37543290     iterations=    13 aa     -2.36386       -0.911725         1.22851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55707645     iterations=    18 aa     0.974596        0.657857        -1.28320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73514941     iterations=    12 aa      2.14445       -0.554288        -2.39956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03085929     iterations=     8 aa     0.650744        -3.05940        0.128479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93456906     iterations=    12 aa     -1.58349        0.424762       -0.448064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71102829     iterations=     9 aa     -1.62978        -2.59628        0.773726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00487007     iterations=    13 aa    -0.985253         1.07637        -3.02223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81892195     iterations=    13 aa     0.435430         1.59491       -0.568478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23303926     iterations=    12 aa     0.510607        -2.25356       -0.624440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93721846     iterations=    10 aa     0.546021E-01    -1.44964         1.47046    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37543290     iterations=     8 aa     -1.80464         1.25456        0.265024    
guidesymopt> BEST orientation guidesym value     -21.37543290     for aa     -1.804639120         1.254558759        0.2650235900     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8723422     RMS=    0.6680551995E-02
guidesymcheck> mean and sd:         0.4315966999        0.3063791858 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4342135648        0.3185575443 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24198 E=    -118.801197755236     steps=   99 RMS= 0.62607E-02 Markov E=    -120.872342170433     t=     1476.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24199 E=    -120.882211252268     steps=  102 RMS= 0.62212E-02 Markov E=    -120.872342170433     t=     1477.0
guidesymopt> initial guidesym value for identity orientation=    -20.75394639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04580558    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52449397     iterations=    17 aa     -1.00923        -1.86728         1.31555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03426524     iterations=     7 aa    -0.651356        -2.52749        -1.51597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94161921     iterations=    14 aa      1.54852        0.851284       -0.976112    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26618011     iterations=    11 aa     0.790291E-01     1.00646         1.17680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85221132     iterations=    18 aa     0.997323         2.49352        0.938491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84414729     iterations=     8 aa     -1.54456        0.915294       -0.187812    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26622955     iterations=    12 aa     -2.38990       -0.568737         1.11047    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26618011     iterations=    15 aa     -2.28999         1.34266        -1.33521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76791786     iterations=     6 aa      1.34207         1.59933        -1.33796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63068641     iterations=    14 aa      1.83399        -1.49067         1.30435    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26622955     iterations=    12 aa     0.799885       -0.533770        0.453615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80125781     iterations=    15 aa    -0.498889         1.55655        0.282451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85221132     iterations=    16 aa      1.57887         2.02101        0.747363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80125781     iterations=    16 aa     -1.96242       -0.527434        -2.13000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79031951     iterations=    10 aa     -1.31326       -0.867040       -0.141538E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79031951     iterations=    12 aa      1.58324        -1.03922        -1.74524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60889572     iterations=    21 aa      1.12396       -0.990829         1.86435    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26622955     iterations=     6 aa     -1.98991        -2.02655         1.46279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84414729     iterations=     9 aa    -0.872229         1.69162       -0.970773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60889572     iterations=    11 aa      1.10779       -0.999912         1.84574    
guidesymopt> BEST orientation guidesym value     -21.26622955     for aa     0.7998852288       -0.5337701671        0.4536150637     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8822113     RMS=    0.6221232110E-02
guidesymcheck> mean and sd:         0.4616760320        0.3747487319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8474912604        1.8474912604       -3.8409730060
guidesymcheck> mean and sd:         0.4388490307        0.3141216111 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24200 E=    -120.881678256965     steps=   59 RMS= 0.68339E-02 Markov E=    -120.882211252268     t=     1477.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24201 E=    -120.865343140200     steps=   85 RMS= 0.64181E-02 Markov E=    -120.881678256965     t=     1477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24202 E=    -120.900636128792     steps=   77 RMS= 0.75872E-02 Markov E=    -120.881678256965     t=     1477.1
guidesymopt> initial guidesym value for identity orientation=    -20.69945600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90743091    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87428362     iterations=    10 aa      2.01043       -0.660988        -1.39295    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37142182     iterations=     9 aa     0.989785       -0.227025         1.15077    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00292681     iterations=     7 aa      1.88301         1.25340       -0.228085    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13922547     iterations=    10 aa    -0.967519        0.215381E-01     1.38793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87913411     iterations=    15 aa    -0.340053        0.877217        -2.30072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61973045     iterations=     9 aa     -1.51140        0.557178         2.00187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83185591     iterations=     7 aa      1.02115       -0.913324       -0.540875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81961888     iterations=    12 aa     -1.28117        -2.24887         1.28962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83185591     iterations=     7 aa     -1.80285       -0.707174         1.09206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01113615     iterations=    21 aa    -0.713460        -1.30965         2.49302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13922547     iterations=    14 aa      1.24903         2.89215         1.39611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59583443     iterations=    16 aa     0.814903        -1.13116         1.48412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62961132     iterations=     7 aa     -2.06299         2.11455        0.459616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13067462     iterations=    15 aa     0.510645        -2.35770        0.997722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87117375     iterations=     8 aa     -1.56184       -0.129880        -1.47914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75302262     iterations=    10 aa     -1.17083        -1.00837         1.24979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68542763     iterations=    13 aa      1.68560        -1.07058         1.70313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01113615     iterations=    16 aa      2.04791        0.798193        0.871354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00292681     iterations=    11 aa      2.33414        0.300462       -0.698740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87913411     iterations=     8 aa    -0.659224        0.401364        -1.07569    
guidesymopt> BEST orientation guidesym value     -21.37142182     for aa     0.9897850520       -0.2270254852         1.150772323     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9006361     RMS=    0.7587204854E-02
guidesymcheck> mean and sd:         0.4353575830        0.3309555826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5079645305        1.5079645305       -3.1074024429
guidesymcheck> mean and sd:         0.4223862829        0.2980974211 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24203 E=    -120.898074658014     steps=   64 RMS= 0.66375E-02 Markov E=    -120.900636128792     t=     1477.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24204 E=    -120.187647884155     steps=   78 RMS= 0.74925E-02 Markov E=    -120.898074658014     t=     1477.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24205 E=    -118.655715758620     steps=  130 RMS= 0.74834E-02 Markov E=    -120.898074658014     t=     1477.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24206 E=    -120.409081657633     steps=   65 RMS= 0.74500E-02 Markov E=    -120.898074658014     t=     1477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24207 E=    -118.979535718021     steps=  117 RMS= 0.66327E-02 Markov E=    -120.898074658014     t=     1477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24208 E=    -119.835037440064     steps=  103 RMS= 0.79619E-02 Markov E=    -120.898074658014     t=     1477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24209 E=    -119.644453806373     steps=  153 RMS= 0.79345E-02 Markov E=    -120.898074658014     t=     1477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24210 E=    -118.513148820173     steps=  145 RMS= 0.69042E-02 Markov E=    -120.898074658014     t=     1477.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24211 E=    -120.024038898068     steps=   89 RMS= 0.73954E-02 Markov E=    -120.898074658014     t=     1477.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24212 E=    -120.695675430245     steps=   90 RMS= 0.73694E-02 Markov E=    -120.898074658014     t=     1477.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24213 E=    -120.876037177092     steps=   77 RMS= 0.72135E-02 Markov E=    -120.898074658014     t=     1477.8
guidesymopt> initial guidesym value for identity orientation=    -20.78467495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97300463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85335557     iterations=     6 aa     -1.96113        -1.28301        0.912514    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20964186     iterations=     9 aa    -0.946346        0.116395         1.17676    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85335557     iterations=     7 aa     0.761501E-01    -1.23705        -2.25065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90447218     iterations=    11 aa    -0.461885        -3.03295        -1.14475    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24428018     iterations=     9 aa     0.189706        0.951053        0.980671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83725309     iterations=    10 aa     -1.62860       -0.810403E-01   -0.818832    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24428018     iterations=    13 aa     -2.39449        0.869250        -1.18381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07330570     iterations=    16 aa      1.90683         1.21007       -0.280529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86489981     iterations=    13 aa     -1.67153        0.816061         1.49581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20964186     iterations=    16 aa    -0.940041        0.134775         1.13986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07330570     iterations=     7 aa     0.799336       -0.978886         2.59579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65959494     iterations=    11 aa    -0.993600E-01    -2.68603       -0.217304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20964186     iterations=    16 aa    -0.457787        0.781839       -0.531511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86489981     iterations=    11 aa      1.95293        0.692829        -1.91920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07330570     iterations=    11 aa    -0.175279       -0.927386         1.03658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77976318     iterations=     7 aa    -0.488483        -1.80662         2.12877    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.40388508     iterations=    10 aa      1.06327       -0.230587E-01     1.51307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69147980     iterations=     8 aa      2.99079       -0.397484       -0.519778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65959494     iterations=    11 aa    -0.292847        0.383260        0.681274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86567256     iterations=    16 aa     0.725130       -0.457845         1.62443    
guidesymopt> BEST orientation guidesym value     -21.40388508     for aa      1.063265709       -0.2305871028E-01     1.513070235     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8760372     RMS=    0.7213528448E-02
guidesymcheck> mean and sd:         0.4343902277        0.3261825019 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4897046279        1.4897046279       -3.0903318087
guidesymcheck> mean and sd:         0.4270495445        0.3049468289 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24214 E=    -120.875468135003     steps=   60 RMS= 0.78759E-02 Markov E=    -120.876037177092     t=     1477.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24215 E=    -120.876334339075     steps=   63 RMS= 0.69405E-02 Markov E=    -120.875468135003     t=     1477.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24216 E=    -120.874937186959     steps=   64 RMS= 0.73391E-02 Markov E=    -120.876334339075     t=     1478.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24217 E=    -120.873704494488     steps=   89 RMS= 0.47112E-02 Markov E=    -120.874937186959     t=     1478.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24218 E=    -120.816978233981     steps=   57 RMS= 0.63582E-02 Markov E=    -120.873704494488     t=     1478.1
guidesymopt> initial guidesym value for identity orientation=    -20.84044763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05196415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86449249     iterations=    15 aa    -0.415987        0.755638        -2.10607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73845366     iterations=    10 aa     0.177493        0.209205        -2.84081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93821772     iterations=     9 aa     -1.39729         1.00753       -0.961419    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29387485     iterations=    18 aa     -1.04710       -0.378094         2.04511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35504432     iterations=    14 aa     0.587556        0.732698        0.724225E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.29387485     iterations=     8 aa     0.570863         1.05608        -2.36512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71149436     iterations=    10 aa     0.969279E-01    -1.82086         1.53972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89831602     iterations=    11 aa     -1.08195        -1.06098       -0.578860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87096963     iterations=    13 aa      2.38293         1.09823        -1.05831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82364510     iterations=    12 aa      1.69921         1.09258        -1.58965    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35504432     iterations=     8 aa     -2.20008         1.63763        -1.38746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63144087     iterations=     8 aa     -1.80616        0.174955E-01     2.01505    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35504432     iterations=    13 aa      1.11057       -0.298918        -2.03926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79748070     iterations=    12 aa    -0.589866        0.478853E-01   -0.220411E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58775826     iterations=    14 aa     0.659412        0.106170         2.97293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93821772     iterations=    20 aa     -1.59180       -0.413978        0.374165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29387485     iterations=    11 aa     -1.01237       -0.768153         2.56944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71149436     iterations=    10 aa    -0.145890        -1.75271         1.34740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65842637     iterations=    10 aa     -1.93144         2.23511        0.456661    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35504432     iterations=    19 aa    -0.384776         1.05940         1.94185    
guidesymopt> BEST orientation guidesym value     -21.35504432     for aa    -0.3847762439         1.059404499         1.941849680     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8169782     RMS=    0.6358191000E-02
guidesymcheck> mean and sd:         0.4373722043        0.3416738177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7425194215        1.7425194215       -3.3777951436
guidesymcheck> mean and sd:         0.4593099294        0.3879267503 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.6426322877        3.0038731325       -3.3912395981
      12        2.1778701004        3.1223341260       -3.2066569063
guidesymcheck> suggest replacing atom       12 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24219 E=     -119.8911701159 steps=   83 RMS= 0.66652E-02                               t=     1478.2
guidesymcheck> suggest replacing atom       38 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24220 E=     -119.1400922372 steps=   58 RMS= 0.54899E-02                               t=     1478.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24221 E=    -118.776995981683     steps=  183 RMS= 0.72517E-02 Markov E=    -120.816978233981     t=     1478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24222 E=    -120.290225721612     steps=   93 RMS= 0.76262E-02 Markov E=    -120.816978233981     t=     1478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24223 E=    -119.789685862083     steps=   75 RMS= 0.63941E-02 Markov E=    -120.816978233981     t=     1478.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24224 E=    -120.818589870935     steps=  103 RMS= 0.58219E-02 Markov E=    -120.816978233981     t=     1478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24225 E=    -120.876078671778     steps=   80 RMS= 0.72823E-02 Markov E=    -120.818589870935     t=     1478.5
guidesymopt> initial guidesym value for identity orientation=    -20.80304710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21184537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49967277     iterations=    18 aa     0.808355        0.491978       -0.511948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.26934894     iterations=    14 aa     0.969687         1.04549        -2.90792    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21184537     iterations=    11 aa      2.23837        0.545088       -0.674639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02206214     iterations=    11 aa     -1.08513         1.45825        -1.45083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20897097     iterations=     8 aa     -1.27849         1.76258       -0.115612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64444596     iterations=     8 aa     0.846392        -2.36677       -0.189956E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02206214     iterations=    16 aa      1.51874        0.292107        0.247713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21184537     iterations=     7 aa     0.647764E-01    -1.01626         1.41787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02206214     iterations=     8 aa    -0.477776        -1.96149         1.88784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71343478     iterations=    10 aa      2.68550       -0.664913         1.43074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20897097     iterations=     7 aa      1.11464        0.145848         1.76959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02206214     iterations=     9 aa    -0.225557        -2.31842        -2.37840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81416645     iterations=     6 aa     0.470599       -0.697771        -2.52411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06716751     iterations=     7 aa    -0.680148         2.10548         1.47401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21184537     iterations=    10 aa     0.497418E-01     2.32075        0.733018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66064372     iterations=    11 aa      1.67063       -0.698414       -0.723457E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85281051     iterations=    11 aa    -0.524577       -0.721901        -1.36163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71343478     iterations=     9 aa    -0.989372        -1.96621       -0.284831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98095551     iterations=    11 aa      3.06428         1.05552       -0.236717E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62337913     iterations=     7 aa     -2.76054        0.877788       -0.872343    
guidesymopt> BEST orientation guidesym value     -21.49967277     for aa     0.8083551977        0.4919779807       -0.5119480521     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8760787     RMS=    0.7282256216E-02
guidesymcheck> mean and sd:         0.4139779409        0.3495162415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6593067057        1.6593067057       -3.3231219421
guidesymcheck> mean and sd:         0.4209719491        0.3574203884 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.5621778726        2.9092343615       -3.5582067977
      12        1.6497478080        2.5631582309       -3.6727849989
guidesymcheck> suggest replacing atom       12 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24226 E=     -119.9052808052 steps=  105 RMS= 0.65708E-02                               t=     1478.6
guidesymcheck> suggest replacing atom       38 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24227 E=     -119.3189766586 steps=   60 RMS= 0.62770E-02                               t=     1478.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24228 E=    -118.659233485404     steps=  169 RMS= 0.72922E-02 Markov E=    -120.876078671778     t=     1478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24229 E=    -120.500283829232     steps=  103 RMS= 0.70551E-02 Markov E=    -120.876078671778     t=     1478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24230 E=    -119.370206697502     steps=   79 RMS= 0.74587E-02 Markov E=    -120.876078671778     t=     1478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24231 E=    -119.870334337933     steps=  107 RMS= 0.79600E-02 Markov E=    -120.876078671778     t=     1478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24232 E=    -120.510713399754     steps=   68 RMS= 0.61475E-02 Markov E=    -120.876078671778     t=     1478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24233 E=    -120.886048579668     steps=   70 RMS= 0.65346E-02 Markov E=    -120.876078671778     t=     1479.0
guidesymopt> initial guidesym value for identity orientation=    -20.80731750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21548795    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21548795     iterations=     9 aa     0.843399         2.07008        0.354219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87853129     iterations=    10 aa    -0.655984        -1.52586       -0.358592    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25098226     iterations=    16 aa    -0.724119        0.562516        0.696480E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77690263     iterations=    15 aa      1.15066       -0.719279       -0.253852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21146500     iterations=    10 aa     -2.37658       -0.740851         1.18237    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59985970     iterations=     9 aa    -0.335727        0.332743         2.11104    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25098226     iterations=    10 aa    -0.528224        0.761833       -0.494987    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.49931842     iterations=    19 aa     -1.29414        -1.79396        0.134577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95843352     iterations=    12 aa     0.738313E-01    0.689500E-01     1.13183    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70103065     iterations=    10 aa     -1.42539       -0.370481E-01   -0.737160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97917901     iterations=    14 aa     -1.91919       -0.814907       -0.283138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25098226     iterations=    14 aa    -0.456874        0.816878       -0.673387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78737944     iterations=     9 aa      1.15861       -0.355865         1.45954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00421995     iterations=    10 aa     -1.05202        0.944303E-01    0.546281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97917901     iterations=    13 aa     -1.73306         1.97895        -1.55119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95843352     iterations=     7 aa     0.946836E-01    0.141204E-01   -0.735788E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49931842     iterations=    12 aa     0.763299        -2.34972         1.08520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25098226     iterations=     8 aa    -0.951999       -0.885015         2.61415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79926209     iterations=    13 aa     -1.79388        -1.07898         1.84764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66555135     iterations=     8 aa      1.78292       -0.294872        0.260096    
guidesymopt> BEST orientation guidesym value     -21.49931842     for aa     0.7632992326        -2.349719726         1.085195128     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8860486     RMS=    0.6534645007E-02
guidesymcheck> mean and sd:         0.4215039313        0.3601209997 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6119949473        1.6119949473       -3.5628762920
      12        1.6574157636        1.6574157636       -3.6404073466
guidesymcheck> suggest replacing atom       12 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24234 E=     -119.9053614920 steps=  106 RMS= 0.58732E-02                               t=     1479.0
guidesymcheck> suggest replacing atom       38 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24235 E=     -119.3184913480 steps=   65 RMS= 0.67345E-02                               t=     1479.1
guidesymcheck> mean and sd:         0.4123306357        0.3429986674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5924793852        2.2602323239       -3.4770386440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24236 E=    -118.949982794713     steps=  218 RMS= 0.66062E-02 Markov E=    -120.886048579668     t=     1479.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24237 E=    -120.814794569914     steps=  140 RMS= 0.72510E-02 Markov E=    -120.886048579668     t=     1479.3
guidesymopt> initial guidesym value for identity orientation=    -20.46334639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95606637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51228057     iterations=    12 aa     -2.64915        0.881033        0.520280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88293356     iterations=    33 aa     0.237078        0.925538         1.01483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32267260     iterations=    10 aa    -0.829144        -1.09758        0.834353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51228057     iterations=    13 aa     0.427588       -0.273531         1.23517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60996507     iterations=     6 aa     -2.77366         1.35431       -0.123068    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60996507     iterations=    14 aa      1.48615        -2.75948        0.149547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51271549     iterations=    22 aa    -0.707267       -0.827717E-01     2.54431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18024644     iterations=    11 aa     -2.42077        -1.16455        0.388843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93543336     iterations=    14 aa     -1.84766         1.14274        0.382266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93543336     iterations=    10 aa     0.872673       -0.514873        0.642792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92905931     iterations=    16 aa      1.05432       -0.882604         2.82665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53478505     iterations=     7 aa     -1.59234       -0.441618        -1.87592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88293356     iterations=     9 aa     -1.10344        -1.95923        0.309910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93543336     iterations=    15 aa     0.583082       -0.805639       -0.109978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92905931     iterations=    16 aa     0.917307        -3.24930        -1.35762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74150423     iterations=    12 aa     -2.04790        -1.02090        0.842475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93123924     iterations=    15 aa      1.42636       -0.844036       -0.863533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93543336     iterations=    10 aa    -0.723551         2.05125       -0.401642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36885964     iterations=     9 aa     0.534521        0.954227        -1.37839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31410814     iterations=     8 aa    -0.296795        -2.15523        -1.72073    
guidesymopt> BEST orientation guidesym value     -20.95606637     for aa     0.5825109894         1.065522930        -2.296517995     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8147946     RMS=    0.7250976251E-02
guidesymcheck> mean and sd:         0.4454291333        0.3236052562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4932807571        1.4932807571       -3.4406667952
guidesymcheck> mean and sd:         0.4686230716        0.3741495656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0303818585        2.3794133821       -3.8288766062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24238 E=    -119.930487380978     steps=   89 RMS= 0.66628E-02 Markov E=    -120.814794569914     t=     1479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24239 E=    -119.362093125574     steps=  112 RMS= 0.63554E-02 Markov E=    -120.814794569914     t=     1479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24240 E=    -119.597039891705     steps=   95 RMS= 0.65466E-02 Markov E=    -120.814794569914     t=     1479.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24241 E=    -120.208836332511     steps=   93 RMS= 0.73832E-02 Markov E=    -120.814794569914     t=     1479.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24242 E=    -120.816037676577     steps=   77 RMS= 0.58568E-02 Markov E=    -120.814794569914     t=     1479.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24243 E=    -119.897546784646     steps=   82 RMS= 0.68909E-02 Markov E=    -120.816037676577     t=     1479.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24244 E=    -119.598484719212     steps=  115 RMS= 0.63241E-02 Markov E=    -120.816037676577     t=     1479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24245 E=    -120.815941373557     steps=   75 RMS= 0.70642E-02 Markov E=    -120.816037676577     t=     1479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24246 E=    -120.736021953025     steps=   90 RMS= 0.77535E-02 Markov E=    -120.815941373557     t=     1479.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24247 E=    -119.688080670362     steps=   80 RMS= 0.77157E-02 Markov E=    -120.815941373557     t=     1479.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24248 E=    -119.677531125461     steps=   96 RMS= 0.64035E-02 Markov E=    -120.815941373557     t=     1479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24249 E=    -119.854601330216     steps=   84 RMS= 0.56896E-02 Markov E=    -120.815941373557     t=     1479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24250 E=    -120.739015518973     steps=   67 RMS= 0.63543E-02 Markov E=    -120.815941373557     t=     1480.0
guidesymopt> initial guidesym value for identity orientation=    -20.47013269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09491287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34608422     iterations=     8 aa     0.906240         1.93381       -0.649414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58602711     iterations=     9 aa     0.996467       -0.155333        0.316446    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52665894     iterations=    13 aa     -1.62933       -0.929206        -1.64098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52665894     iterations=    15 aa     0.990571         1.32915        -1.06889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82189680     iterations=    11 aa     -2.38289        0.223304       -0.939305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92975655     iterations=    10 aa     -1.63757         2.13669         1.24880    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09491287     iterations=    15 aa     -1.02387       -0.671297E-01     1.63079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95139948     iterations=    17 aa     0.885148         2.24882        -1.15331    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09491287     iterations=    10 aa    -0.250058        0.905376       -0.898127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56327911     iterations=     7 aa      2.08124        0.848875         1.02027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92465916     iterations=     8 aa     0.457281        -2.02456        -1.97844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52665894     iterations=    11 aa     -1.32839        -1.17294        -1.35653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52665894     iterations=     7 aa    -0.232170         1.53811        0.164522    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09491287     iterations=    11 aa    -0.188177        0.931425        -1.02762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67094377     iterations=     8 aa    -0.766466         1.70996         1.27111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54953797     iterations=    13 aa     -1.38045         1.98297        -1.66541    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09491287     iterations=    15 aa    -0.962261        0.141437         1.24501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54953797     iterations=     6 aa    -0.193373         1.55485         2.13389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55726814     iterations=    18 aa    -0.958159         1.40534         2.51202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54138476     iterations=     8 aa    -0.330805         2.75600       -0.308499    
guidesymopt> BEST orientation guidesym value     -21.09491287     for aa    -0.9622610334        0.1414374285         1.245011602     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7390155     RMS=    0.6354335271E-02
guidesymcheck> mean and sd:         0.4185885165        0.3249670543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4410696166        0.3801090375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0248086983        2.4822819491       -3.8555717618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24251 E=    -120.354799735325     steps=  108 RMS= 0.58725E-02 Markov E=    -120.739015518973     t=     1480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24252 E=    -119.832658147402     steps=  105 RMS= 0.53635E-02 Markov E=    -120.739015518973     t=     1480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24253 E=    -119.885256813903     steps=  145 RMS= 0.64512E-02 Markov E=    -120.739015518973     t=     1480.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24254 E=    -120.597242898732     steps=   95 RMS= 0.69523E-02 Markov E=    -120.739015518973     t=     1480.3
guidesymopt> initial guidesym value for identity orientation=    -20.64407686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12867925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73930566     iterations=    11 aa     0.422725         1.60557        0.201504    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12867925     iterations=    13 aa     -2.34673        0.314849E-01    0.922160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63701977     iterations=     8 aa     -1.93117        0.994369         1.41681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63701977     iterations=     8 aa      1.79117       -0.123652         2.44167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63701977     iterations=     7 aa      2.23329        0.598945        -1.63825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64374880     iterations=     5 aa      2.69433       -0.468207        0.592614    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12867925     iterations=    12 aa     0.332577       -0.924507       -0.663690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96424321     iterations=    23 aa    -0.559840         1.95596        -1.87282    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12867925     iterations=    11 aa     0.690059       -0.673106        0.169384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78157500     iterations=    12 aa    -0.996418       -0.372149        -2.43186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74689336     iterations=     8 aa     0.439399        -1.10522        -1.55702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90067471     iterations=    13 aa    -0.376107       -0.481394        0.123296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87000110     iterations=    13 aa      3.03355        -1.11399        0.801516E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12867925     iterations=    11 aa    -0.606156         2.13639       -0.482984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69157640     iterations=     8 aa    -0.378678         1.78330         1.16141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03203529     iterations=    27 aa    -0.651843        -2.50938        -1.13923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06696481     iterations=    10 aa    -0.692265         1.04840         2.44390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74689336     iterations=    11 aa      1.03283        0.554679         1.46307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99761051     iterations=     8 aa    -0.300891         1.30267         2.10275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77071492     iterations=     6 aa     0.229172        -1.01398         2.91647    
guidesymopt> BEST orientation guidesym value     -21.12867925     for aa     0.7208146893         2.307405928        -1.068405643     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5972429     RMS=    0.6952294340E-02
guidesymcheck> mean and sd:         0.4572032622        0.3296281950 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4409294781        0.3028850378 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24255 E=    -119.766542161510     steps=   83 RMS= 0.73169E-02 Markov E=    -120.597242898732     t=     1480.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24256 E=    -120.404747271812     steps=   84 RMS= 0.68053E-02 Markov E=    -120.597242898732     t=     1480.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24257 E=    -119.258699601164     steps=   83 RMS= 0.74174E-02 Markov E=    -120.597242898732     t=     1480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24258 E=    -119.894769928334     steps=  118 RMS= 0.66776E-02 Markov E=    -120.597242898732     t=     1480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24259 E=    -118.914668517157     steps=  189 RMS= 0.56734E-02 Markov E=    -120.597242898732     t=     1480.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24260 E=    -118.987371805222     steps=  109 RMS= 0.77674E-02 Markov E=    -120.597242898732     t=     1480.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24261 E=    -119.355821281211     steps=  141 RMS= 0.76227E-02 Markov E=    -120.597242898732     t=     1480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24262 E=    -120.432909998931     steps=   68 RMS= 0.74165E-02 Markov E=    -120.597242898732     t=     1480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24263 E=    -120.549767727673     steps=  141 RMS= 0.72209E-02 Markov E=    -120.597242898732     t=     1480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24264 E=    -120.179836736203     steps=   60 RMS= 0.78134E-02 Markov E=    -120.597242898732     t=     1481.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24265 E=    -120.063463408734     steps=   82 RMS= 0.79050E-02 Markov E=    -120.597242898732     t=     1481.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24266 E=    -120.679112917441     steps=   71 RMS= 0.74790E-02 Markov E=    -120.597242898732     t=     1481.1
guidesymopt> initial guidesym value for identity orientation=    -20.52072881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11261176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00045507     iterations=    10 aa      1.12147       -0.193372        -1.45261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76977694     iterations=    14 aa      2.21894       -0.554290        0.816028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00045507     iterations=     9 aa      1.21077        -2.31555         1.45822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89881192     iterations=    13 aa    -0.686721         2.25900        0.224535    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12601047     iterations=    19 aa      1.08136         1.98011        0.263572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94647657     iterations=     9 aa     0.665085        -2.37304         1.12529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11261176     iterations=     9 aa     0.731994       -0.622433        0.301457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69829665     iterations=     7 aa     0.842873       -0.603829       -0.617264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87414040     iterations=     9 aa    -0.421701        -2.05467         1.92716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57917588     iterations=     6 aa      1.55835       -0.778200         1.51475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78592326     iterations=     7 aa      2.61500        0.263596E-01   -0.550036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89881192     iterations=    10 aa      1.58012         1.90360       -0.711094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00045507     iterations=    10 aa      1.06000        0.139794       -0.912691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94647657     iterations=    11 aa     0.463908        -2.37866         1.05584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94647657     iterations=    19 aa     0.845824        0.461753       -0.479510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76611761     iterations=     7 aa     0.513455E-01    -1.90434         1.08654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76977694     iterations=    10 aa    -0.852298        0.534627        0.767496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76611761     iterations=     6 aa     -1.19814        -1.29798       -0.681967E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12601047     iterations=    10 aa    -0.166043       -0.931320         1.05535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52553779     iterations=     8 aa     -1.92345       -0.720132         1.54928    
guidesymopt> BEST orientation guidesym value     -21.12601047     for aa      1.081362012         1.980107690        0.2635715510     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6791129     RMS=    0.7478972162E-02
guidesymcheck> mean and sd:         0.4613079870        0.4110430419 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.7676632190        1.7676632190       -3.6867713761
      53        1.8044103892        1.8044103892       -3.5164409204
guidesymcheck> suggest replacing atom       53 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24267 E=     -119.9504937687 steps=   84 RMS= 0.69935E-02                               t=     1481.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24268 E=     -119.5224976998 steps=   61 RMS= 0.67588E-02                               t=     1481.2
guidesymcheck> mean and sd:         0.4644066384        0.4251920922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0638588087        3.8315220277       -2.8741368550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24269 E=    -119.926134935855     steps=  141 RMS= 0.64425E-02 Markov E=    -120.679112917441     t=     1481.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24270 E=    -119.803215712754     steps=   84 RMS= 0.68662E-02 Markov E=    -120.679112917441     t=     1481.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24271 E=    -119.444854162136     steps=  115 RMS= 0.68754E-02 Markov E=    -120.679112917441     t=     1481.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24272 E=    -120.363184078708     steps=  105 RMS= 0.63631E-02 Markov E=    -120.679112917441     t=     1481.4
guidesymopt> initial guidesym value for identity orientation=    -20.36226835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43261103    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44058296     iterations=    14 aa      1.05345         1.47880         2.21827    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67544819     iterations=     9 aa     0.624866         2.36338        -1.06979    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72702695     iterations=     8 aa     -1.57291       -0.674217        0.613866    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02670154     iterations=    16 aa      2.01754         1.01515       -0.365070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45004453     iterations=     9 aa     0.805287         1.57127        0.299330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59446758     iterations=     7 aa    -0.111562        -1.06121        -1.09618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15324816     iterations=    10 aa      1.80998        0.200684         1.54675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42921006     iterations=    17 aa    -0.623003        0.139360         1.53340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85773051     iterations=    12 aa     0.733704        0.562261       -0.323556    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02670154     iterations=    14 aa      2.05399        -1.91841        -1.37214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85773051     iterations=    13 aa     -2.35814         1.07939        -1.22229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51965655     iterations=     8 aa    -0.591976       -0.788333        -2.40127    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02670154     iterations=    12 aa    -0.800029       -0.454834       -0.532867    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02670154     iterations=    24 aa     0.646440         2.19147        0.515536    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02670154     iterations=    11 aa    -0.194758         2.38928        0.878246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29463922     iterations=     7 aa    -0.906532        -1.31800        0.681849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37946695     iterations=    16 aa    -0.698407       -0.321407        0.299133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43261103     iterations=    14 aa    -0.845251         2.98704       -0.115981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57957149     iterations=     8 aa    -0.412284E-01    -1.53496       -0.190335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38796627     iterations=    15 aa     0.294952        -1.24148        0.573995    
guidesymopt> BEST orientation guidesym value     -21.02670154     for aa      2.017536776         1.015149229       -0.3650697696     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3631841     RMS=    0.6363064775E-02
guidesymcheck> mean and sd:         0.4465777960        0.3974048738 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0211675758        2.0211675758       -3.5649770098
guidesymcheck> mean and sd:         0.4426428875        0.3584378095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24273 E=    -120.079261449240     steps=   68 RMS= 0.62525E-02 Markov E=    -120.363184078708     t=     1481.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24274 E=    -119.558557274817     steps=   76 RMS= 0.67769E-02 Markov E=    -120.363184078708     t=     1481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24275 E=    -119.762623300446     steps=   79 RMS= 0.75062E-02 Markov E=    -120.363184078708     t=     1481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24276 E=    -119.260042497601     steps=   70 RMS= 0.68148E-02 Markov E=    -120.363184078708     t=     1481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24277 E=    -119.738269010514     steps=   98 RMS= 0.72027E-02 Markov E=    -120.363184078708     t=     1481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24278 E=    -120.362974172094     steps=   95 RMS= 0.69632E-02 Markov E=    -120.363184078708     t=     1481.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24279 E=    -119.005672944262     steps=  114 RMS= 0.55287E-02 Markov E=    -120.362974172094     t=     1481.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24280 E=    -119.539205018379     steps=  101 RMS= 0.79927E-02 Markov E=    -120.362974172094     t=     1481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24281 E=    -119.477369041308     steps=   91 RMS= 0.79230E-02 Markov E=    -120.362974172094     t=     1481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24282 E=    -118.736625767692     steps=  134 RMS= 0.71482E-02 Markov E=    -120.362974172094     t=     1482.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24283 E=    -120.336843221027     steps=   61 RMS= 0.77547E-02 Markov E=    -120.362974172094     t=     1482.0
guidesymopt> initial guidesym value for identity orientation=    -20.36630311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42579665    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71226934     iterations=     7 aa     -1.56226       -0.910310       -0.391127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59963799     iterations=    10 aa     -1.07740        -1.28539        -1.22660    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09140997     iterations=    21 aa    -0.587267       -0.696000        0.133108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87892344     iterations=    15 aa    -0.538786         1.04587         2.22444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83709995     iterations=    10 aa    -0.147112         1.05046        -1.37943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39339145     iterations=    10 aa      2.60725       -0.579616        -1.92369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40705345     iterations=     7 aa    -0.535012        -2.82121       -0.378233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39300160     iterations=    11 aa    -0.285575        0.576048        0.383802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40606914     iterations=    20 aa    -0.192619       -0.622499E-01    -1.63317    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09140997     iterations=    14 aa      1.62067        -2.54714        -1.43741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88130318     iterations=    26 aa     0.625109E-01     1.04988        -1.28807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83709995     iterations=    11 aa     -1.04022        0.872104E-02     1.22510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76778381     iterations=     9 aa    -0.518487        -2.05688         1.85792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70377838     iterations=     9 aa    -0.704887        -1.05757        -2.43904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32285070     iterations=     7 aa    -0.283424        0.385213         2.21847    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76778381     iterations=    10 aa      1.46652       -0.720337E-01   -0.710183E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09140997     iterations=    11 aa    -0.948232       -0.180771        -1.13040    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09140997     iterations=    11 aa     -1.05524        0.289397        -1.95781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40225034     iterations=     8 aa    -0.386041        -2.51444        -1.85548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88130318     iterations=     7 aa     0.111111         1.05706        -1.36972    
guidesymopt> BEST orientation guidesym value     -21.09140997     for aa      1.620673984        -2.547140773        -1.437412758     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3368432     RMS=    0.7754687286E-02
guidesymcheck> mean and sd:         0.4404736783        0.4077996291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.1095241413        2.1095241413       -3.5502142673
guidesymcheck> mean and sd:         0.4273574811        0.3520775190 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24284 E=    -119.744373020617     steps=  145 RMS= 0.71119E-02 Markov E=    -120.336843221027     t=     1482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24285 E=    -119.053000682150     steps=   90 RMS= 0.68139E-02 Markov E=    -120.336843221027     t=     1482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24286 E=    -120.335101125121     steps=   91 RMS= 0.72799E-02 Markov E=    -120.336843221027     t=     1482.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24287 E=    -120.291718798491     steps=   97 RMS= 0.62898E-02 Markov E=    -120.335101125121     t=     1482.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24288 E=    -119.405033376553     steps=  149 RMS= 0.67404E-02 Markov E=    -120.335101125121     t=     1482.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24289 E=    -119.539255439155     steps=   86 RMS= 0.61696E-02 Markov E=    -120.335101125121     t=     1482.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24290 E=    -119.922808502173     steps=   68 RMS= 0.65112E-02 Markov E=    -120.335101125121     t=     1482.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24291 E=    -120.118441166624     steps=  116 RMS= 0.71298E-02 Markov E=    -120.335101125121     t=     1482.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24292 E=    -119.601080558471     steps=   84 RMS= 0.63966E-02 Markov E=    -120.335101125121     t=     1482.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24293 E=    -119.801497382089     steps=  138 RMS= 0.58158E-02 Markov E=    -120.335101125121     t=     1482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24294 E=    -120.329993775950     steps=   75 RMS= 0.71992E-02 Markov E=    -120.335101125121     t=     1482.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.41711357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52191913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47503871     iterations=    19 aa    -0.447399         1.93792         1.28278    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86794701     iterations=    17 aa     0.822955        -2.03646       -0.297287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77412035     iterations=    16 aa      2.83946         1.25542        -1.47983    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15430435     iterations=    16 aa     0.430343         2.27749        0.610461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50149024     iterations=    10 aa    -0.967081       -0.919839        -1.23621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64389970     iterations=     7 aa    -0.960129         1.97309       -0.917007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86794701     iterations=    23 aa    -0.396558        0.883413       -0.414396    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15430435     iterations=     9 aa      2.19943        -1.62303        -1.30717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86794701     iterations=    10 aa    -0.679277        0.683281        0.250052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35718999     iterations=     6 aa    -0.563382        0.698328         2.25016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48689807     iterations=    15 aa    -0.502028        -2.98791       -0.272577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77412035     iterations=     9 aa    -0.774640E-01     2.32310       -0.772122    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15430435     iterations=    14 aa      1.74693         1.41245       -0.136459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43467786     iterations=     8 aa     -1.40635        -1.54492        0.659491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39617671     iterations=    10 aa     0.409694        0.167590        -1.37361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60248709     iterations=     9 aa     -1.17311         1.66844        0.176601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55294600     iterations=    10 aa     -1.98087        0.373964         1.90570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64389970     iterations=    11 aa      1.01902       -0.374278        0.105432E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55294600     iterations=    12 aa     -2.22890       -0.149502         2.18763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74101918     iterations=    18 aa     0.549561E-01    -2.08522       -0.534759    
guidesymopt> BEST orientation guidesym value     -21.15430435     for aa      2.199434430        -1.623032739        -1.307167102     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3299938     RMS=    0.7199200701E-02
guidesymcheck> mean and sd:         0.4324834017        0.3966659497 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.6904871766        1.6904871766       -4.0573888946
      53        2.0984488764        2.0984488764       -3.5571998634
guidesymcheck> suggest replacing atom       53 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24295 E=     -118.9074083720 steps=   58 RMS= 0.70328E-02                               t=     1482.8
guidesymcheck> suggest replacing atom       24 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24296 E=     -119.8953113812 steps=   89 RMS= 0.60236E-02                               t=     1482.9
guidesymcheck> mean and sd:         0.4080161291        0.3235880475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24297 E=    -119.717356918185     steps=   93 RMS= 0.74417E-02 Markov E=    -120.329993775950     t=     1482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24298 E=    -119.807207108894     steps=  102 RMS= 0.59177E-02 Markov E=    -120.329993775950     t=     1483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24299 E=    -120.425985354943     steps=  150 RMS= 0.69676E-02 Markov E=    -120.329993775950     t=     1483.1
guidesymopt> initial guidesym value for identity orientation=    -20.41734231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29214464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00695275     iterations=    21 aa      1.32603         1.75965        0.415137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61950738     iterations=    10 aa      1.21925         3.01126        0.279507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49995435     iterations=    13 aa     -1.80120        -1.91146       -0.902068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84097385     iterations=    13 aa    -0.538238        0.823038       -0.597926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84097385     iterations=    11 aa      1.59157        -1.48369       -0.956054E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63836744     iterations=    22 aa     0.466038        -1.76130       -0.436114E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00695275     iterations=    27 aa     -1.04117        0.269986        -1.48423    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70797738     iterations=    16 aa    -0.803037        -2.20482        -1.60003    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29214464     iterations=    12 aa     -1.03145       -0.114275E-01    -1.47830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63871228     iterations=    12 aa      1.06091        0.370106         1.15968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87278672     iterations=    11 aa     -1.63461         1.50419        0.642891E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84097385     iterations=    18 aa     -1.44248        -2.28207        -1.41056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82773704     iterations=    18 aa     0.507447         1.02576        0.931894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58191996     iterations=     6 aa     0.169438        0.326311E-01   -0.763303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64050156     iterations=     8 aa      2.00898         1.57676        0.307073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77019138     iterations=     6 aa     0.149445        0.997993         1.16172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70797738     iterations=    12 aa      1.56150        -1.10305       -0.319479E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84097385     iterations=    12 aa      1.16800        -1.86580       -0.390911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56695940     iterations=    10 aa     0.554394         1.59407         1.02742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84097385     iterations=    15 aa     -1.14330        -2.35563        -1.34376    
guidesymopt> BEST orientation guidesym value     -21.29214464     for aa     -1.031447066       -0.1142746379E-01    -1.478297857     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4259854     RMS=    0.6967589389E-02
guidesymcheck> mean and sd:         0.4182584987        0.3686340309 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4202809923        0.3917447709 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.7370454713        2.8857796441       -3.7256881457
      24        1.8419043021        2.6070390021       -3.8743696171
guidesymcheck> suggest replacing atom       24 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24300 E=     -118.9324922960 steps=   42 RMS= 0.76206E-02                               t=     1483.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24301 E=     -118.5644848625 steps=   80 RMS= 0.72941E-02                               t=     1483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24302 E=    -119.590894130530     steps=  130 RMS= 0.58606E-02 Markov E=    -120.425985354943     t=     1483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24303 E=    -119.545713565157     steps=   96 RMS= 0.63034E-02 Markov E=    -120.425985354943     t=     1483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24304 E=    -119.736600351400     steps=  173 RMS= 0.75378E-02 Markov E=    -120.425985354943     t=     1483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24305 E=    -120.081750536009     steps=  108 RMS= 0.77468E-02 Markov E=    -120.425985354943     t=     1483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24306 E=    -120.425582158275     steps=   74 RMS= 0.63920E-02 Markov E=    -120.425985354943     t=     1483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24307 E=    -119.956023512869     steps=   91 RMS= 0.74592E-02 Markov E=    -120.425582158275     t=     1483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24308 E=    -120.060514471202     steps=   91 RMS= 0.73727E-02 Markov E=    -120.425582158275     t=     1483.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24309 E=    -120.426564881417     steps=  112 RMS= 0.55511E-02 Markov E=    -120.425582158275     t=     1483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24310 E=    -119.342439808077     steps=  100 RMS= 0.75601E-02 Markov E=    -120.426564881417     t=     1483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24311 E=    -119.113753330004     steps=  116 RMS= 0.67334E-02 Markov E=    -120.426564881417     t=     1483.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24312 E=    -120.426528258151     steps=   67 RMS= 0.60122E-02 Markov E=    -120.426564881417     t=     1483.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24313 E=    -120.388294452737     steps=   95 RMS= 0.73616E-02 Markov E=    -120.426528258151     t=     1483.9
guidesymopt> initial guidesym value for identity orientation=    -20.40535858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83649073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48044390     iterations=    12 aa     0.433196        0.227676        -1.77945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48148152     iterations=     9 aa      2.74106       -0.689616       -0.591400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83649073     iterations=    14 aa     0.453311        0.879838        0.480472    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05443437     iterations=    28 aa     0.116085         2.36555        0.980755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83649073     iterations=     8 aa     -1.21592        -1.79359        0.163039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76456021     iterations=    18 aa     -1.01229         1.97713       -0.307761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64683133     iterations=     7 aa      1.54487        -1.56854       -0.133827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96024503     iterations=    11 aa      1.42648         1.76921       -0.162013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76456021     iterations=    13 aa    -0.582846        -1.06237        -2.27206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42654842     iterations=     8 aa     -1.54207         1.12491       -0.259908E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63630525     iterations=     9 aa     0.304568         1.57261       -0.126787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64683133     iterations=    13 aa    -0.781913        -1.35177         3.02809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66210677     iterations=     8 aa     0.906014        -2.69362       -0.109809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76456021     iterations=    18 aa     0.730256       -0.592606        0.256860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67006840     iterations=    11 aa      1.85131        -1.64697         1.13671    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05443437     iterations=    20 aa     0.623178         2.19574        0.755094    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05443437     iterations=    12 aa     -2.08934         2.06684         1.51681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76456021     iterations=    12 aa     0.257322E-02     2.33312       -0.806682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50065472     iterations=    10 aa      1.04118        -2.60165        -1.08691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73424505     iterations=    13 aa     0.715878         2.59290        -1.59964    
guidesymopt> BEST orientation guidesym value     -21.05443437     for aa     0.6231782229         2.195736721        0.7550940707     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3882945     RMS=    0.7361550116E-02
guidesymcheck> mean and sd:         0.4538649324        0.4283180776 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7616628668        1.7616628668       -3.8673562827
      51        2.6965981096        2.6965981096       -3.7947613032
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24314 E=     -118.1948745825 steps=  104 RMS= 0.74856E-02                               t=     1484.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24315 E=     -119.3799936899 steps=   78 RMS= 0.78089E-02                               t=     1484.0
guidesymcheck> mean and sd:         0.4306841743        0.3112955157 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24316 E=    -118.844937267160     steps=   97 RMS= 0.77616E-02 Markov E=    -120.388294452737     t=     1484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24317 E=    -120.144251616021     steps=   65 RMS= 0.63329E-02 Markov E=    -120.388294452737     t=     1484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24318 E=    -119.726086563892     steps=   96 RMS= 0.77397E-02 Markov E=    -120.388294452737     t=     1484.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24319 E=    -119.773733106842     steps=   84 RMS= 0.45169E-02 Markov E=    -120.388294452737     t=     1484.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24320 E=    -119.261237154385     steps=  137 RMS= 0.71914E-02 Markov E=    -120.388294452737     t=     1484.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24321 E=    -119.945987314280     steps=   55 RMS= 0.77141E-02 Markov E=    -120.388294452737     t=     1484.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24322 E=    -119.170295148218     steps=  115 RMS= 0.67827E-02 Markov E=    -120.388294452737     t=     1484.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24323 E=    -119.510992457830     steps=  117 RMS= 0.67704E-02 Markov E=    -120.388294452737     t=     1484.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24324 E=    -120.373619888977     steps=   68 RMS= 0.77279E-02 Markov E=    -120.388294452737     t=     1484.5
guidesymopt> initial guidesym value for identity orientation=    -20.46218312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11917998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81361810     iterations=    17 aa     0.239202         2.52385        -1.48050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84330514     iterations=     6 aa     0.967411         1.41172         1.52346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95188695     iterations=    14 aa    -0.397780        -2.21694        0.638264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72745569     iterations=     9 aa    -0.401509        -1.02730        -1.88407    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11917998     iterations=    35 aa    -0.549742         1.65023        -3.19185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72745569     iterations=    16 aa      1.12137        0.271263         2.10147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75147344     iterations=    18 aa     0.165667       -0.861979        -1.34273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70922518     iterations=     9 aa     0.417783E-01    0.340754        -1.37443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95188695     iterations=    11 aa      2.03003        -1.90135         1.45515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95188695     iterations=    19 aa    -0.685449         1.08035         2.36616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65493361     iterations=     8 aa    -0.179956        -1.52580       -0.496626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70922518     iterations=    10 aa     0.174438        0.339933        -2.07057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75147344     iterations=    18 aa     0.275499E-01   -0.914894        -1.63974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79787399     iterations=    16 aa     0.367757         1.08619         1.13543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45824757     iterations=     8 aa    -0.338086       -0.500610         1.05120    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81361810     iterations=     7 aa     -1.32655        -2.10673         1.43206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50531107     iterations=    10 aa     -1.42774        -2.35701       -0.219535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75147344     iterations=    15 aa     0.769425E-01   -0.897894        -1.53706    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11917998     iterations=    10 aa     0.114551        -1.15409         1.94091    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45202950     iterations=    13 aa    -0.934595        -1.16782       -0.230562    
guidesymopt> BEST orientation guidesym value     -21.11917998     for aa     -1.019755876       -0.9030081753E-02    -1.086417024     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3736199     RMS=    0.7727897696E-02
guidesymcheck> mean and sd:         0.4181725375        0.3008860367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4387785218        0.3669696708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9818361066        2.8984516377       -3.8957665659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24325 E=    -120.303033514182     steps=  197 RMS= 0.79993E-02 Markov E=    -120.373619888977     t=     1484.7
guidesymopt> initial guidesym value for identity orientation=    -20.56477071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12756638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67984951     iterations=    11 aa    -0.346891        -2.65706        0.253173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18141502     iterations=    10 aa      2.34237        0.369414       -0.679897    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27548855     iterations=    10 aa      1.17043       -0.671041        -2.29179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63133807     iterations=    15 aa    -0.311151       -0.636912         2.71017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75163020     iterations=    11 aa    -0.901171E-02     2.23257       -0.572016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27548855     iterations=     9 aa     -2.27766        0.741002        -1.20018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57129834     iterations=    12 aa    -0.864112        0.603546         1.75251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63133807     iterations=     9 aa     0.388297        -2.83537       -0.674494    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27548855     iterations=    14 aa    -0.734694         1.17773         2.39583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81343391     iterations=    12 aa     -1.53092        -2.17894         1.72195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18141502     iterations=    11 aa    -0.481981       -0.727484        0.305650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95710806     iterations=    15 aa    -0.960923       -0.416819         2.18543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91875071     iterations=     9 aa    -0.402270        -1.57634       -0.880849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81571474     iterations=     7 aa     0.447207        0.111902        -2.69441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69613331     iterations=     9 aa     -1.49157        -1.23395         1.07746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90698217     iterations=    12 aa     0.124265       -0.210172        -3.00833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78396344     iterations=    10 aa     -1.28303        0.473516         1.29327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12756638     iterations=    27 aa    -0.844563       -0.447602       -0.101630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05075931     iterations=     9 aa     -1.31430        0.702716        -1.97782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67984951     iterations=     5 aa     0.362553        0.336551       -0.593542    
guidesymopt> BEST orientation guidesym value     -21.27548855     for aa    -0.7346935470         1.177725027         2.395832741     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3030335     RMS=    0.7999301643E-02
guidesymcheck> mean and sd:         0.4245865217        0.2919283249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4253424119        1.4253424119       -3.4248270917
guidesymcheck> mean and sd:         0.4189478924        0.2960918437 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.3745939657        1.4565995792       -3.0243614374
      62        1.5004378377        1.9503882931       -3.2947249381
guidesymcheck> suggest replacing atom       62 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24326 E=     -119.4045719142 steps=  113 RMS= 0.77525E-02                               t=     1484.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24327 E=     -119.2869379903 steps=   62 RMS= 0.66546E-02                               t=     1484.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24328 E=    -119.583248273449     steps=  111 RMS= 0.59374E-02 Markov E=    -120.303033514182     t=     1484.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24329 E=    -120.642560723863     steps=   81 RMS= 0.68082E-02 Markov E=    -120.303033514182     t=     1484.9
guidesymopt> initial guidesym value for identity orientation=    -20.23321652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76437323    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81016976     iterations=    20 aa      2.38383       -0.156500        0.755385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45212044     iterations=    18 aa     0.128261       -0.777329E-01    -1.94470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38336151     iterations=    10 aa      1.00775         1.05569         2.01258    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81016976     iterations=    10 aa     0.823281        0.957289        -2.68425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38336151     iterations=     8 aa      1.19633       -0.496208E-01    0.568555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45212044     iterations=     7 aa     0.517439E-01    0.130859         1.52825    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03263276     iterations=    14 aa    -0.153202        -1.10382         1.14219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76437323     iterations=     8 aa    -0.767288         2.05552       -0.463123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30763001     iterations=     7 aa    -0.419284        0.306579         2.44570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70927511     iterations=    12 aa     -2.29037        0.208974        -1.01939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33039355     iterations=    11 aa     -2.08276        -1.66372       -0.251481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10170265     iterations=    11 aa     0.122084        -1.03940         3.01327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45358528     iterations=     7 aa    -0.291541        -2.09743         1.99037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81016976     iterations=     8 aa    -0.443386        -2.42750       -0.935976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45212044     iterations=    12 aa     0.128250       -0.777852E-01    -1.94537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38336151     iterations=    10 aa     0.630501        -1.09758        -1.19759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71656990     iterations=     8 aa     0.185150         2.03654         1.06459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71656990     iterations=    10 aa    -0.990213         2.12415         1.64485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81016976     iterations=    19 aa    -0.460937        0.752082       -0.399980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71656990     iterations=    10 aa    -0.759392        -1.00908        0.432940    
guidesymopt> BEST orientation guidesym value     -21.03263276     for aa    -0.1532021677        -1.103823029         1.142191420     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6425607     RMS=    0.6808209889E-02
guidesymcheck> mean and sd:         0.4223793145        0.3338020821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5032606119        1.5032606119       -3.4650699891
guidesymcheck> mean and sd:         0.4219839643        0.3266969304 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24330 E=    -120.491655593832     steps=  101 RMS= 0.60614E-02 Markov E=    -120.642560723863     t=     1485.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24331 E=    -119.270725316939     steps=   75 RMS= 0.70448E-02 Markov E=    -120.642560723863     t=     1485.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24332 E=    -119.832856733198     steps=   85 RMS= 0.63824E-02 Markov E=    -120.642560723863     t=     1485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24333 E=    -119.774725987280     steps=   88 RMS= 0.74535E-02 Markov E=    -120.642560723863     t=     1485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24334 E=    -120.854313491489     steps=   48 RMS= 0.62285E-02 Markov E=    -120.642560723863     t=     1485.1
guidesymopt> initial guidesym value for identity orientation=    -20.12028949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73527633    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41566318     iterations=    11 aa     0.779646        -1.70903        -1.76334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66330321     iterations=    11 aa    -0.531003       -0.363176       -0.432310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50228701     iterations=    15 aa    -0.476310         1.04133        0.239068    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96438626     iterations=    14 aa    -0.150369        -1.06548         1.17605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88812817     iterations=    12 aa     -2.63068        -1.55991        -1.37428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73527633     iterations=    14 aa      1.08640       -0.645542E-01     1.38677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83685064     iterations=    18 aa     0.598720        -2.32448         1.18425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18591170     iterations=     9 aa     0.515237        -1.39029       -0.732638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40498991     iterations=     6 aa     -1.59403         1.22042       -0.403975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58340277     iterations=    16 aa      1.00933         1.11392        -1.04403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43367584     iterations=    13 aa      1.08780         2.83229        0.807263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26651947     iterations=    15 aa     -2.33678         1.99148       -0.177098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88812817     iterations=    18 aa    -0.987606       -0.138607         1.71168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73527633     iterations=    21 aa     -1.60370         1.43267        0.107351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96438626     iterations=    13 aa      1.74703         1.23630       -0.197287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88812817     iterations=     8 aa     -1.25376        -2.33492        -1.17893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66330321     iterations=    10 aa      2.33162         1.00105       -0.340399    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96438626     iterations=    11 aa     -1.06035       -0.162601        -1.14886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34158279     iterations=     9 aa      1.71286       -0.436185         1.52669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45406693     iterations=    16 aa    -0.849700        0.818921         1.90803    
guidesymopt> BEST orientation guidesym value     -20.96438626     for aa     -1.060354986       -0.1626011847        -1.148856404     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8543135     RMS=    0.6228458978E-02
guidesymcheck> mean and sd:         0.4319705951        0.3537053863 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.5576995943        1.5576995943       -3.3929003384
      53        1.7051020742        1.7051020742       -3.5284185392
guidesymcheck> suggest replacing atom       53 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24335 E=     -120.0806371175 steps=   73 RMS= 0.63828E-02                               t=     1485.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24336 E=     -120.2170177658 steps=   55 RMS= 0.66657E-02                               t=     1485.3
guidesymcheck> mean and sd:         0.4106566345        0.3132974394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24337 E=    -120.484693335637     steps=   82 RMS= 0.72854E-02 Markov E=    -120.854313491489     t=     1485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24338 E=    -120.854914034192     steps=  103 RMS= 0.37869E-02 Markov E=    -120.854313491489     t=     1485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24339 E=    -120.694557808804     steps=  160 RMS= 0.74036E-02 Markov E=    -120.854914034192     t=     1485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24340 E=    -120.910621315398     steps=   47 RMS= 0.79092E-02 Markov E=    -120.854914034192     t=     1485.5
guidesymopt> initial guidesym value for identity orientation=    -20.19155155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90607770    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90607770     iterations=    19 aa     -1.93358        -2.15960         1.50162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33807534     iterations=    12 aa    -0.215483        0.904536         2.82131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18340782     iterations=     6 aa    -0.284109         1.55384       -0.201512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45877936     iterations=    13 aa     -1.44293        -1.86802         1.43978    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01465808     iterations=     7 aa     -1.96002         1.85417        -1.46005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30226111     iterations=     5 aa     -2.26620        -1.65718        0.707041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16412804     iterations=     9 aa      1.69583         1.20868        0.804923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23396485     iterations=     8 aa     0.621728E-01   -0.377329E-01    -2.19657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09735019     iterations=     8 aa     -1.60277        0.524196        -2.16409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25931045     iterations=     9 aa    -0.398870        0.163542        0.780200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18941644     iterations=     8 aa      1.48038        0.386687        0.272812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64718640     iterations=    17 aa     0.359941E-01    0.996282        -1.47072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90607770     iterations=     6 aa     0.326763       -0.928109       -0.678983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36389402     iterations=    10 aa     -3.02746        0.342591       -0.581539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23962487     iterations=     7 aa    -0.516954       -0.566995        -2.23033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05150620     iterations=     7 aa    -0.639554        0.744043         1.15754    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01465808     iterations=     9 aa      1.01786        -1.07429        -2.72588    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51957338     iterations=    11 aa     -2.68848        0.918995        -1.54488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45877936     iterations=     5 aa      1.12455        0.581598         1.37643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94585799     iterations=    11 aa    -0.896070       -0.453238       -0.528602    
guidesymopt> BEST orientation guidesym value     -21.01465808     for aa     -1.960024197         1.854165166        -1.460052319     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9106213     RMS=    0.7909219942E-02
guidesymcheck> mean and sd:         0.4029347162        0.2790922578 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3839038710        0.2375705296 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24341 E=    -120.369320036613     steps=  150 RMS= 0.60815E-02 Markov E=    -120.910621315398     t=     1485.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24342 E=    -120.752695722722     steps=  190 RMS= 0.62516E-02 Markov E=    -120.910621315398     t=     1485.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24343 E=    -120.023273581138     steps=   69 RMS= 0.59506E-02 Markov E=    -120.910621315398     t=     1485.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24344 E=    -120.414014308151     steps=   92 RMS= 0.65976E-02 Markov E=    -120.910621315398     t=     1485.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24345 E=    -118.954535387008     steps=  113 RMS= 0.53697E-02 Markov E=    -120.910621315398     t=     1485.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24346 E=    -120.910972211972     steps=   61 RMS= 0.79224E-02 Markov E=    -120.910621315398     t=     1485.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24347 E=    -119.415919047235     steps=  132 RMS= 0.77761E-02 Markov E=    -120.910972211972     t=     1485.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24348 E=    -120.755160469993     steps=   90 RMS= 0.73687E-02 Markov E=    -120.910972211972     t=     1486.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24349 E=    -120.262499400164     steps=   72 RMS= 0.77985E-02 Markov E=    -120.910972211972     t=     1486.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24350 E=    -119.983142436746     steps=  132 RMS= 0.71765E-02 Markov E=    -120.910972211972     t=     1486.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24351 E=    -120.019804169209     steps=  155 RMS= 0.74909E-02 Markov E=    -120.910972211972     t=     1486.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24352 E=    -120.085816464615     steps=   75 RMS= 0.70415E-02 Markov E=    -120.910972211972     t=     1486.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24353 E=    -120.911153605057     steps=   61 RMS= 0.66370E-02 Markov E=    -120.910972211972     t=     1486.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24354 E=    -119.682017324426     steps=   78 RMS= 0.73177E-02 Markov E=    -120.911153605057     t=     1486.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24355 E=    -120.322753201323     steps=  125 RMS= 0.64861E-02 Markov E=    -120.911153605057     t=     1486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24356 E=    -120.834505730870     steps=   72 RMS= 0.57804E-02 Markov E=    -120.911153605057     t=     1486.4
guidesymopt> initial guidesym value for identity orientation=    -20.30692027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41297161    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48202388     iterations=    13 aa     0.721212        0.630173       -0.888231E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41999451     iterations=     9 aa      1.83266        -1.54637       -0.963915    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.48202388     iterations=     8 aa     0.702173E-01     1.04111         1.35160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38921369     iterations=     9 aa      1.25709         1.41214         1.05807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50638878     iterations=    12 aa     0.616047        0.341762         2.42481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67086516     iterations=    11 aa      1.57356         2.14523        -1.31261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38921369     iterations=     9 aa      1.71423        0.421461        0.206376    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48202388     iterations=    12 aa     -1.60429        -1.48235       -0.230851E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42094912     iterations=    16 aa    -0.890751E-01    0.497316E-01     1.84414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55113951     iterations=     8 aa     -1.35036         2.09009       -0.151249E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61113045     iterations=    13 aa     -1.04464       -0.361409       -0.593139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23346438     iterations=     8 aa      2.33437         1.48455        0.542093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37880897     iterations=    13 aa     -1.97760        0.505037        0.593386E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41999451     iterations=    10 aa     0.903245         2.24885         1.01492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92630826     iterations=     9 aa      1.60117        0.111988         1.69093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35881133     iterations=    10 aa    -0.763020         2.45335       -0.683842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43924628     iterations=     8 aa      2.83484        0.698133        0.491076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43924628     iterations=    12 aa     0.224160        0.435848        -2.39800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74347237     iterations=    11 aa     -1.04526        -1.97178        -1.00219    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48202388     iterations=    14 aa      1.09706       -0.311532        -1.89847    
guidesymopt> BEST orientation guidesym value     -21.48202388     for aa     -1.604294390        -1.482354916       -0.2308510361E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8345057     RMS=    0.5780376870E-02
guidesymcheck> mean and sd:         0.3325888199        0.2683173606 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3500971097        1.3500971097       -3.2167502104
guidesymcheck> mean and sd:         0.3246970273        0.2498455288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3281273159        1.4656849849       -3.7441614360
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24357 E=    -120.457878630429     steps=   88 RMS= 0.63994E-02 Markov E=    -120.834505730870     t=     1486.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24358 E=    -120.877745714307     steps=  114 RMS= 0.75581E-02 Markov E=    -120.834505730870     t=     1486.6
guidesymopt> initial guidesym value for identity orientation=    -20.26454256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31504233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42726527     iterations=     8 aa      2.00652       -0.904613E-01     1.61959    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63146987     iterations=     8 aa      1.04382        0.102283         1.65720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26849323     iterations=     9 aa     -1.63868        0.141766       -0.429223    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47289961     iterations=    11 aa    -0.470425        -2.82487       -0.452416    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37291414     iterations=     8 aa     -1.26923       -0.475515        0.418134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58918237     iterations=     7 aa     0.406099       -0.474298        0.498403    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72798369     iterations=    13 aa      2.03669       -0.404289        0.794341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42096075     iterations=    11 aa     0.698927E-01     2.16012       -0.547883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64888460     iterations=     8 aa     0.617024        0.998378        -2.43363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19995678     iterations=    11 aa     0.166319         1.56962        0.389371    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77373666     iterations=    15 aa     0.338676E-01    -1.04994         1.58224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37291414     iterations=    21 aa      1.09566         1.65022         1.20764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26457862     iterations=    10 aa      1.88919        0.249764         1.01768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47289961     iterations=    11 aa    -0.235079        0.319020       -0.213495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47289961     iterations=     7 aa    -0.213320        0.335483       -0.349042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68968971     iterations=    17 aa      1.66092        -1.30449        0.443815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16062253     iterations=    14 aa      1.08845       -0.920806        0.766140E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68968971     iterations=    14 aa      2.38529        0.273852         1.28296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58918237     iterations=    13 aa    -0.484108       -0.595658        -2.17888    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.62637637     iterations=    21 aa     -1.96254       -0.990644       -0.342700    
guidesymopt> BEST orientation guidesym value     -21.62637637     for aa     -1.962536152       -0.9906435641       -0.3427004279     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8777457     RMS=    0.7558098613E-02
guidesymcheck> mean and sd:         0.3183641509        0.2634378462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5249645069        1.5249645069       -3.1718657617
guidesymcheck> mean and sd:         0.3114821314        0.2447653824 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.2956792451        1.5120700056       -3.7618444444
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24359 E=    -120.877876563502     steps=   84 RMS= 0.62630E-02 Markov E=    -120.877745714307     t=     1486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24360 E=    -120.015368333831     steps=  155 RMS= 0.64710E-02 Markov E=    -120.877876563502     t=     1486.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24361 E=    -120.607605226315     steps=  162 RMS= 0.52616E-02 Markov E=    -120.877876563502     t=     1486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24362 E=    -120.546044636684     steps=  140 RMS= 0.55239E-02 Markov E=    -120.877876563502     t=     1486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24363 E=    -120.406977265078     steps=   78 RMS= 0.67628E-02 Markov E=    -120.877876563502     t=     1487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24364 E=    -119.997884475752     steps=   83 RMS= 0.71439E-02 Markov E=    -120.877876563502     t=     1487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24365 E=    -120.876670956948     steps=   83 RMS= 0.62894E-02 Markov E=    -120.877876563502     t=     1487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24366 E=    -121.076179945536     steps=   69 RMS= 0.63481E-02 Markov E=    -120.876670956948     t=     1487.1
guidesymopt> initial guidesym value for identity orientation=    -20.27566878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41538995    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69288788     iterations=    18 aa     -2.05180         1.96858         1.45420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40449275     iterations=     6 aa     -1.42258        -1.96921         1.41682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54342050     iterations=    13 aa     0.488361         1.07865        -1.99179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57711114     iterations=    11 aa     -1.18402       -0.720211        0.888210E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33883493     iterations=    11 aa     -1.17830        -2.62239       -0.304643    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.62179725     iterations=    12 aa    -0.463996        -2.20687        0.660471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22723568     iterations=    12 aa     -1.66162       -0.589086        0.639525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54342050     iterations=    11 aa      2.00232       -0.945143        0.515260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27096398     iterations=    15 aa      1.97646         1.62591        0.440215E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43676160     iterations=    10 aa     0.613936        -1.41136        0.127016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39480772     iterations=     9 aa     0.131445         1.41191       -0.869555E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34311083     iterations=     7 aa      1.80655        -1.49878        0.858392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37252996     iterations=    17 aa     -1.53444         1.11885        0.109942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48250991     iterations=    12 aa      1.76802         2.18310         1.41485    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.62179725     iterations=    12 aa      1.09945       -0.203651        -1.73881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36878702     iterations=    10 aa    -0.199663        0.343878       -0.432263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54342050     iterations=    20 aa      2.26333       -0.363436        0.815848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54342050     iterations=    14 aa    -0.888105        0.462262        0.763262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40449275     iterations=     8 aa      1.03943        0.688071         1.57954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67507465     iterations=    23 aa    -0.606423        -1.03486        -2.35850    
guidesymopt> BEST orientation guidesym value     -21.62179725     for aa      1.099449467       -0.2036511600        -1.738809753     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0761799     RMS=    0.6348134352E-02
guidesymcheck> mean and sd:         0.3029985797        0.2380959737 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3294847783        0.2833440757 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4495007981        1.7240455979       -3.3053940975
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24367 E=    -119.741072474830     steps=   86 RMS= 0.63473E-02 Markov E=    -121.076179945536     t=     1487.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24368 E=    -121.075896610964     steps=   64 RMS= 0.73126E-02 Markov E=    -121.076179945536     t=     1487.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24369 E=    -120.999958993388     steps=   74 RMS= 0.74975E-02 Markov E=    -121.075896610964     t=     1487.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24370 E=    -119.084245958157     steps=  182 RMS= 0.74558E-02 Markov E=    -121.075896610964     t=     1487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24371 E=    -121.081982530042     steps=   91 RMS= 0.65074E-02 Markov E=    -121.075896610964     t=     1487.4
guidesymopt> initial guidesym value for identity orientation=    -20.30918760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34188983    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69233112     iterations=    13 aa      1.15368         1.88563        0.302521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42934698     iterations=    11 aa      2.21938        -2.48823        0.735131E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62278697     iterations=    13 aa      2.40237        -1.69953         1.51388    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.62278697     iterations=    18 aa     -2.20594         1.38975        -1.32617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26538331     iterations=    23 aa     0.431079         1.86430       -0.268693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55934057     iterations=     9 aa    -0.246546        -1.54635         1.49977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54963432     iterations=    22 aa     -1.07974        0.864968E-01     1.49893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71830109     iterations=     6 aa     0.809256       -0.444657        0.562012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71830109     iterations=    24 aa     0.733792         2.38295        -1.06712    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33437975     iterations=     8 aa    -0.849840         2.46825        0.191853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71830109     iterations=     8 aa     -2.37771       -0.938278         1.15685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49649316     iterations=    15 aa    -0.681461       -0.667146        -2.77097    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.62278697     iterations=     8 aa     -1.00711        -1.95732        0.364614    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.62278697     iterations=    11 aa     0.541917        0.804720        0.377160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49649316     iterations=    14 aa     0.322699       -0.577593       -0.296170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26538331     iterations=    11 aa      1.48760       -0.527983         2.11038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26759817     iterations=     7 aa      1.03304        0.706893         1.15045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33437975     iterations=    17 aa     0.737679       -0.115345         2.61357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44936050     iterations=    16 aa    -0.790727       -0.401951         2.11697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78141686     iterations=    15 aa    -0.440846         1.07015        0.460690E-01
guidesymopt> BEST orientation guidesym value     -21.62278697     for aa     0.5419165649        0.8047200025        0.3771602069     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0819825     RMS=    0.6507428180E-02
guidesymcheck> mean and sd:         0.3076433613        0.2447728812 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.1317124334        1.1317124334       -3.8471216190
guidesymcheck> mean and sd:         0.3265119000        0.2780402668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4286241170        1.7125884389       -3.3927293577
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24372 E=    -121.078245003872     steps=   54 RMS= 0.53140E-02 Markov E=    -121.081982530042     t=     1487.5
guidesymopt> initial guidesym value for identity orientation=    -20.28711929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32793803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32793803     iterations=     7 aa    -0.503063E-01    0.591668E-01     1.71677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44208960     iterations=    14 aa      1.00376         1.48993        -1.40545    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62097748     iterations=     7 aa     0.374111        0.916646        0.759063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34231111     iterations=    15 aa     0.227678        -2.17399        0.347153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54771946     iterations=    15 aa    -0.300205        0.932666       -0.663526    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26193384     iterations=     8 aa      1.77560       -0.147419         2.48532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25051210     iterations=    11 aa     0.138244       -0.699206         2.23123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39356374     iterations=     8 aa     0.806626E-01     2.09758        -1.17693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54771946     iterations=    29 aa    -0.710530E-01     1.01397        -1.10521    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62097748     iterations=    13 aa     -1.52556         2.57578        -1.52274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43909966     iterations=     8 aa     0.137665         2.47634        -1.47289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32793803     iterations=    14 aa     -2.41349        -1.93005       -0.715263E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43909966     iterations=     8 aa     0.607183        -1.02909        -1.30699    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.62097748     iterations=     7 aa    -0.205637         1.10667         1.79162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54771946     iterations=    22 aa      2.35805       -0.587954E-01    0.941933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47272638     iterations=    11 aa    -0.424502       -0.573147        0.174614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34352794     iterations=    14 aa    -0.156889E-01   -0.407368       -0.266480E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.62097748     iterations=    17 aa    -0.415569         1.12166         2.09171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54771946     iterations=    21 aa     0.690993        -2.09901       -0.398539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40644779     iterations=     9 aa     0.191690       -0.637719E-01    0.615338    
guidesymopt> BEST orientation guidesym value     -21.62097748     for aa    -0.2056370248         1.106666368         1.791616178     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0782450     RMS=    0.5314034848E-02
guidesymcheck> mean and sd:         0.3049342902        0.2426351866 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.1075466886        1.1075466886       -3.8595028683
guidesymcheck> mean and sd:         0.3254325912        0.2795116638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4302900499        1.7121472805       -3.3409555733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24373 E=    -121.076663590485     steps=   62 RMS= 0.60280E-02 Markov E=    -121.078245003872     t=     1487.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24374 E=    -121.074212334392     steps=   73 RMS= 0.78679E-02 Markov E=    -121.076663590485     t=     1487.6
guidesymopt> initial guidesym value for identity orientation=    -20.27267968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30804340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.62418765     iterations=    35 aa     0.347225        0.932468        0.818800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68325547     iterations=     9 aa      1.09103         2.32409        -1.17117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35503279     iterations=     8 aa     -2.64558        -1.46940       -0.486348    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.62418765     iterations=    11 aa      1.05433       -0.890120        -2.62240    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.62418765     iterations=    13 aa    -0.572806         1.11927         2.29734    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77004783     iterations=     6 aa    -0.478926        -2.03469       -0.762115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37559660     iterations=    19 aa     -1.01111         1.63423       -0.417911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69431912     iterations=    10 aa     0.505587        -1.11308         2.26092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35739805     iterations=     9 aa     0.799860        0.718064        -1.68537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45517926     iterations=     9 aa      1.93499        0.982646        0.410865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41480587     iterations=     9 aa      1.12198        0.562596E-01    0.637887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30804340     iterations=    11 aa      2.02726        -2.33564        0.834876E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21301100     iterations=    10 aa      1.06578         1.68728       -0.665745E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.62418765     iterations=    13 aa     0.360637        0.925120        0.790898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57578064     iterations=    16 aa      1.79272        0.126270       -0.607102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53645486     iterations=    18 aa      2.25874       -0.406914        0.791005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68325547     iterations=    26 aa      1.12964         2.31538        -1.18191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22761628     iterations=     7 aa      2.68771       -0.659640        -1.27013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39190692     iterations=    11 aa      1.92421        -1.96140        0.197054E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20169494     iterations=     7 aa     -2.05701        0.546617        -2.05788    
guidesymopt> BEST orientation guidesym value     -21.62418765     for aa     0.3606370052        0.9251202123        0.7908981531     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0742123     RMS=    0.7867903472E-02
guidesymcheck> mean and sd:         0.3032347917        0.2409887138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.0745995296        1.0745995296       -3.8561305270
guidesymcheck> mean and sd:         0.3272635300        0.2845326360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4529357407        1.7344539023       -3.2918832816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24375 E=    -121.077291357586     steps=   64 RMS= 0.66586E-02 Markov E=    -121.074212334392     t=     1487.7
guidesymopt> initial guidesym value for identity orientation=    -20.28194614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31594110    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66035307     iterations=    32 aa     0.962603       -0.157099         1.18425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21504756     iterations=     9 aa     -1.39213        -1.27248         1.19928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44023862     iterations=    10 aa      2.44563        -2.26825        0.240869E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39299670     iterations=    18 aa      1.43663       -0.236239        0.949827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27543861     iterations=     8 aa    -0.157609         2.05986        0.739236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33591596     iterations=     8 aa     0.888542        0.620116        -1.45485    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.61921743     iterations=    14 aa    -0.478577        -2.20554        0.653438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72100377     iterations=     8 aa      1.96196       -0.871200        0.955782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51436836     iterations=     8 aa     0.923504         2.25607        0.318341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36996608     iterations=     9 aa     0.461052       -0.493883       -0.854234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66035307     iterations=    11 aa     0.366803         2.39433       -0.948470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28366294     iterations=     7 aa     -2.54277        0.106799         1.83854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52364831     iterations=    13 aa      1.21985        -1.87476       -0.124634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58690274     iterations=     9 aa      1.74395       -0.965782        -1.39762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37303017     iterations=    12 aa    -0.700747         1.80617       -0.657523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66062970     iterations=    19 aa     -1.03147       -0.241293E-01    -1.35775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42133152     iterations=    15 aa     0.492143       -0.223202        0.534612    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.61921743     iterations=    12 aa      1.02501        0.115585        -1.20642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39753794     iterations=     7 aa      1.02319        0.716410         1.62445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66062970     iterations=    11 aa     0.924507E-01    -1.07120         1.63842    
guidesymopt> BEST orientation guidesym value     -21.61921743     for aa    -0.4785769904        -2.205535570        0.6534384039     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0772914     RMS=    0.6658550744E-02
guidesymcheck> mean and sd:         0.3241808362        0.2772788936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4227317310        1.4227317310       -3.3382013570
guidesymcheck> mean and sd:         0.3051736198        0.2429804664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1029082224        2.2293507634       -3.8516897205
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24376 E=    -121.074428628284     steps=   49 RMS= 0.79998E-02 Markov E=    -121.077291357586     t=     1487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24377 E=    -119.192805397725     steps=   91 RMS= 0.74567E-02 Markov E=    -121.074428628284     t=     1487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24378 E=    -120.823651883244     steps=   93 RMS= 0.79681E-02 Markov E=    -121.074428628284     t=     1487.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24379 E=    -119.352558817095     steps=  164 RMS= 0.75953E-02 Markov E=    -121.074428628284     t=     1488.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24380 E=    -120.322071654357     steps=  128 RMS= 0.75562E-02 Markov E=    -121.074428628284     t=     1488.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24381 E=    -121.082326111918     steps=   66 RMS= 0.55377E-02 Markov E=    -121.074428628284     t=     1488.1
guidesymopt> initial guidesym value for identity orientation=    -20.30181532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33714170    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59847440     iterations=     8 aa     -1.40792       -0.171293       -0.619402    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67915115     iterations=    10 aa     -1.06944        0.686210        -2.39661    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62299728     iterations=    16 aa     0.657083        0.705819        0.928164E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38844024     iterations=     7 aa      1.47874       -0.498088E-02     1.19945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48133237     iterations=     7 aa     -1.85826       -0.887493        -2.13733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37502019     iterations=     8 aa    -0.462424       -0.857389E-01     2.93589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49312095     iterations=     8 aa    -0.982314        0.371189       -0.822032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50928355     iterations=     8 aa      1.18191         1.17480        -2.53356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34289232     iterations=    11 aa    -0.281309        -1.61797         2.25872    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62299728     iterations=    10 aa     -1.79455        -1.24432       -0.187069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67416722     iterations=    12 aa     -2.39387       -0.121048        0.882799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67915115     iterations=     9 aa     0.970599        -1.04817         2.77488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28016196     iterations=     8 aa    -0.366061        -1.20272       -0.445150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50375129     iterations=    16 aa    -0.110474         2.54356        0.677475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37095905     iterations=    24 aa     -1.32988       -0.401118        0.383416    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.62299728     iterations=    12 aa     -2.09815         1.67499        -1.39327    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.62299728     iterations=    15 aa     0.189997         1.00498         1.12512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50375129     iterations=    12 aa    -0.855849        0.493521        -2.55508    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.62299728     iterations=    16 aa    -0.929897        -2.00248        0.412576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39797587     iterations=     8 aa     0.775589       -0.690635        0.717643    
guidesymopt> BEST orientation guidesym value     -21.62299728     for aa     -1.794547869        -1.244315936       -0.1870690853     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0823261     RMS=    0.5537728073E-02
guidesymcheck> mean and sd:         0.3264691430        0.2818745470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4456061398        1.4456061398       -3.3779661263
guidesymcheck> mean and sd:         0.3058960099        0.2438848055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1422261390        2.3017123643       -3.8603859828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24382 E=    -121.100064151787     steps=   55 RMS= 0.57800E-02 Markov E=    -121.082326111918     t=     1488.2
guidesymopt> initial guidesym value for identity orientation=    -20.29870973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48019505    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71561929     iterations=     9 aa     0.761660        -1.83092        0.242231E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.60372642     iterations=    21 aa     -1.87055        -1.13102       -0.263487    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.60372642     iterations=     7 aa     -1.26530        -1.77626        0.201362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22507966     iterations=     9 aa     -1.94485        0.990293E-02    -1.76597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12469085     iterations=     9 aa    -0.919290       -0.606122        -1.52208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48616314     iterations=    13 aa      1.38669         1.97484        0.128882    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.60372642     iterations=    13 aa     0.987588        0.230657        -1.00168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71561929     iterations=    15 aa     -1.12771        -1.87251        -1.13564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50543869     iterations=     9 aa    -0.361266        -1.53214       -0.883927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48043121     iterations=     9 aa    -0.519369         1.19053        -2.21567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24951093     iterations=    12 aa     -1.08852        0.324967E-01    -2.30125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23374403     iterations=    10 aa     -1.14952         1.88922        -1.21846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41906273     iterations=     8 aa     0.844865         1.96496        -1.68253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35809167     iterations=    12 aa    -0.372085        -3.07233        0.998058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48616314     iterations=    11 aa     0.850241E-01     2.51508        0.635111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36219559     iterations=     7 aa     0.207791        0.934096       -0.553152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65375770     iterations=    25 aa    -0.219922         2.33324       -0.697712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65375770     iterations=    13 aa     0.691975         2.39485        -1.03651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49129106     iterations=    10 aa      2.30524        0.122440        0.769002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50546083     iterations=    11 aa     -1.28900        0.370528E-01     1.46196    
guidesymopt> BEST orientation guidesym value     -21.60372642     for aa     -1.870546134        -1.131023821       -0.2634867289     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1000642     RMS=    0.5779970840E-02
guidesymcheck> mean and sd:         0.3262115585        0.2742618642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4460051767        1.4460051767       -3.4195164973
guidesymcheck> mean and sd:         0.3116234535        0.2483048270 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.0752627632        1.3700295265       -3.6541259515
      12        1.1618400013        2.2055280078       -3.8297317890
guidesymcheck> suggest replacing atom       12 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24383 E=     -120.8644154792 steps=   45 RMS= 0.79858E-02                               t=     1488.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24384 E=     -119.6010997466 steps=  107 RMS= 0.77773E-02                               t=     1488.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24385 E=    -119.243724990172     steps=   88 RMS= 0.74457E-02 Markov E=    -121.100064151787     t=     1488.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24386 E=    -120.734712551691     steps=   58 RMS= 0.59901E-02 Markov E=    -121.100064151787     t=     1488.3
guidesymopt> initial guidesym value for identity orientation=    -20.28008769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48893697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34588998     iterations=    18 aa      1.89967         2.70267        0.593873E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48893697     iterations=     7 aa    -0.600704         1.12208         2.32642    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53604873     iterations=    22 aa      1.08465       -0.467594E-01    0.429038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33733810     iterations=     8 aa     0.733320       -0.858820        0.900103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50959430     iterations=    19 aa    -0.892625        0.199546        -1.98931    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80486815     iterations=    10 aa    -0.434784         2.36603         1.05732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70084726     iterations=    16 aa     0.889337        0.998265        -2.20385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55056508     iterations=    18 aa    -0.162703        0.351021        0.107503    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.48893697     iterations=    17 aa    -0.207875         1.11267         1.79436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57551386     iterations=     7 aa     -1.94514        0.453893        -1.31194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80486815     iterations=    12 aa    -0.766590       -0.591658       -0.189446    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.48893697     iterations=    15 aa     0.594865        -2.35813         1.10925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50959430     iterations=     7 aa    -0.857967        0.199074E-01    -1.62347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53604873     iterations=     9 aa     0.913491       -0.596420       -0.535248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38017021     iterations=     9 aa     -1.24837         1.79545        0.147398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53986958     iterations=    15 aa    -0.432782        0.676517E-01     1.46890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46654702     iterations=    11 aa     -2.81974        0.201050        0.658875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54796969     iterations=    17 aa      2.12850       -0.680185       -0.539683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54796969     iterations=     6 aa    -0.386417        -1.08088         1.91743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40843338     iterations=     9 aa    -0.199052        -1.25373       -0.218773    
guidesymopt> BEST orientation guidesym value     -21.48893697     for aa     0.5948645160        -2.358133170         1.109245736     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7347126     RMS=    0.5990055290E-02
guidesymcheck> mean and sd:         0.3715434245        0.3309644728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4976528799        1.4976528799       -3.2393189795
guidesymcheck> mean and sd:         0.3414224514        0.2819362063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3368406126        2.2112814256       -3.2575341100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24387 E=    -120.552451341280     steps=  100 RMS= 0.72135E-02 Markov E=    -120.734712551691     t=     1488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24388 E=    -120.684116426767     steps=   87 RMS= 0.70808E-02 Markov E=    -120.734712551691     t=     1488.5
guidesymopt> initial guidesym value for identity orientation=    -20.13325909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66638905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58505141     iterations=    13 aa     0.202326        0.380064        -1.74645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58105298     iterations=     8 aa     -1.00732        0.525087       -0.989339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44082406     iterations=     9 aa      1.11820        0.301336        0.775931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43944779     iterations=    11 aa      1.88163        0.129316        -1.65610    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67939977     iterations=    11 aa     0.792461         1.09785        -2.75735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27253682     iterations=    17 aa     0.419912         1.95258       -0.766040E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42866487     iterations=    13 aa      1.73235       -0.545429         1.28298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58505141     iterations=    23 aa    -0.373860        0.175500         1.45344    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20866032     iterations=    14 aa     0.766855        0.583057       -0.207467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27230252     iterations=    11 aa    -0.123832        0.570102E-01    -2.38039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43944779     iterations=    11 aa    -0.705246        -1.38231       -0.127464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65786443     iterations=    13 aa     0.763572         2.10085        0.544613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41480610     iterations=    10 aa     -2.19384       -0.293615E-01    -2.04160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43944779     iterations=    11 aa      1.27007         1.04441       -0.760245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69012962     iterations=    16 aa    -0.467091         2.39503       -0.513008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58505141     iterations=    14 aa    -0.446613        0.667266E-01     2.02508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60435212     iterations=    19 aa     0.593144        0.441409         2.62557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27989151     iterations=    13 aa     0.257335        0.332471         1.02846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65786443     iterations=     9 aa    -0.186431        -1.00994         1.19832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67939977     iterations=     8 aa     0.617701         1.11231        -2.56104    
guidesymopt> BEST orientation guidesym value     -21.20866032     for aa     0.7668550832        0.5830565149       -0.2074667072     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6841164     RMS=    0.7080830141E-02
guidesymcheck> mean and sd:         0.3683752167        0.2969891589 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.2723828563        1.2723828563       -3.8314050941
      24        1.5230377274        1.5230377274       -3.5377415040
guidesymcheck> suggest replacing atom       24 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24389 E=     -120.2175649241 steps=   87 RMS= 0.58909E-02                               t=     1488.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24390 E=     -119.6595217785 steps=   67 RMS= 0.62748E-02                               t=     1488.6
guidesymcheck> mean and sd:         0.4243724312        0.4402593900 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.8509994462        2.0056199903       -3.1461545547
      24        2.7551048834        4.2781426108       -3.4623164943
guidesymcheck> suggest replacing atom       24 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24391 E=     -118.8503894174 steps=   50 RMS= 0.66284E-02                               t=     1488.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24392 E=     -120.5774398924 steps=  115 RMS= 0.79432E-02                               t=     1488.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24393 E=    -119.913051261566     steps=  148 RMS= 0.79486E-02 Markov E=    -120.684116426767     t=     1488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24394 E=    -120.684404712230     steps=   87 RMS= 0.60884E-02 Markov E=    -120.684116426767     t=     1488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24395 E=    -120.540937341325     steps=  116 RMS= 0.69943E-02 Markov E=    -120.684404712230     t=     1488.9
guidesymopt> initial guidesym value for identity orientation=    -20.33056528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40919090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67573031     iterations=     7 aa      1.98622        -1.66664        -1.66916    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.40919090     iterations=    11 aa      1.74848        -2.12048         1.41843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80899609     iterations=    14 aa      2.11101        0.557676       -0.354081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75058846     iterations=     8 aa    -0.409432        0.199754        0.980542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68239006     iterations=     7 aa     0.266924         1.82299         1.82241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68239006     iterations=    16 aa     0.500683        -2.09180        -2.29245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62078984     iterations=    13 aa     0.175223        -1.44134        -2.19482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61437592     iterations=    12 aa      1.73508        -1.06568       -0.835643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68239006     iterations=     8 aa     -1.63941        0.375537       -0.702578    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40919090     iterations=     9 aa     0.337788        0.929699        0.883162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71183101     iterations=     9 aa      1.91599       -0.500657        -1.13087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36699245     iterations=    11 aa    -0.393409        -2.07980        -2.41467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68239006     iterations=    10 aa      1.42939       -0.772190        -1.15673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57713440     iterations=    14 aa      1.24728         1.01059        -1.26709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80899609     iterations=    16 aa    -0.674361       -0.724418        0.466177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75058846     iterations=     7 aa     0.315564        -2.72542       -0.293848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61437592     iterations=    25 aa      1.92147       -0.376167       -0.376289    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61447811     iterations=     7 aa      1.85854        -1.30868       -0.828999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80899609     iterations=    13 aa    -0.982276       -0.194042       -0.682868    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40919090     iterations=    11 aa    -0.859184        -2.05776        0.483150    
guidesymopt> BEST orientation guidesym value     -21.40919090     for aa     0.3377879764        0.9296991938        0.8831621482     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5409373     RMS=    0.6994348653E-02
guidesymcheck> mean and sd:         0.3524439632        0.2534096136 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2465526608        1.2465526608       -3.4623895475
guidesymcheck> mean and sd:         0.3969277976        0.3322898422 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.5358070827        2.7823597435       -3.4623895475
      62        1.6079297830        1.6905694609       -3.2761186998
guidesymcheck> suggest replacing atom       62 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24396 E=     -119.7059107281 steps=   74 RMS= 0.59874E-02                               t=     1489.0
guidesymcheck> suggest replacing atom       12 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24397 E=     -120.5435973572 steps=   61 RMS= 0.53701E-02                               t=     1489.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24398 E=    -119.776315949804     steps=  146 RMS= 0.70555E-02 Markov E=    -120.540937341325     t=     1489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24399 E=    -120.176170263356     steps=  118 RMS= 0.70031E-02 Markov E=    -120.540937341325     t=     1489.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24400 E=    -119.501385314562     steps=   93 RMS= 0.76543E-02 Markov E=    -120.540937341325     t=     1489.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24401 E=    -120.286044901477     steps=   96 RMS= 0.61748E-02 Markov E=    -120.540937341325     t=     1489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24402 E=    -120.623620055750     steps=   71 RMS= 0.61793E-02 Markov E=    -120.540937341325     t=     1489.3
guidesymopt> initial guidesym value for identity orientation=    -20.28216510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33225116    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33225116     iterations=     9 aa     0.532232        0.818507        0.456425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47545980     iterations=     8 aa     -1.25785        -1.87951        -1.69046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53155842     iterations=    17 aa    -0.376019         1.92736       -0.905640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71885707     iterations=    11 aa     -1.42091        0.962354E-01    -1.03157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72013454     iterations=    17 aa     -2.03048         1.01001        0.339958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72013454     iterations=     8 aa     -2.26646        -1.38896         1.24040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60330690     iterations=     5 aa     0.562476         1.64807         1.47930    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.33225116     iterations=    12 aa     -2.24587       -0.279919       -0.692655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44860757     iterations=     7 aa      1.01850        0.930151       -0.619442E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33225116     iterations=     8 aa     -1.52020        -1.55575        0.578842E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13693522     iterations=    10 aa    -0.176997        -2.61058         1.29213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53443405     iterations=     9 aa     -2.74897       -0.163934        0.479405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72013454     iterations=    25 aa      2.25099         1.85229        -1.39370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69285033     iterations=     9 aa    -0.536699        -2.74026       -0.358901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55571697     iterations=    13 aa    -0.140739         1.75656        -2.58567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71885707     iterations=     9 aa      1.64856        0.719300       -0.196612    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72013454     iterations=    12 aa      1.55808         2.21642        -1.28435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55359502     iterations=    12 aa      1.43489        0.830289        -1.55267    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33225116     iterations=    12 aa    -0.865984E-01    -2.31619        0.862080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25582472     iterations=     8 aa      1.25519       -0.460327       -0.482689    
guidesymopt> BEST orientation guidesym value     -21.33225116     for aa     -2.245873090       -0.2799186366       -0.6926546248     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6236201     RMS=    0.6179322360E-02
guidesymcheck> mean and sd:         0.4026051526        0.3626100318 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.7666767913        1.7666767913       -3.1226677024
      62        1.9212340144        1.9212340144       -3.3287227519
guidesymcheck> suggest replacing atom       62 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24403 E=     -119.7406873674 steps=   66 RMS= 0.68054E-02                               t=     1489.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24404 E=     -120.2591397089 steps=   42 RMS= 0.74926E-02                               t=     1489.4
guidesymcheck> mean and sd:         0.3595009048        0.2684613992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.3339655556        3.1006423469       -2.6792122661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24405 E=    -118.931550708209     steps=   92 RMS= 0.75185E-02 Markov E=    -120.623620055750     t=     1489.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24406 E=    -119.867617764456     steps=   87 RMS= 0.69285E-02 Markov E=    -120.623620055750     t=     1489.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24407 E=    -119.406801429702     steps=   99 RMS= 0.69921E-02 Markov E=    -120.623620055750     t=     1489.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24408 E=    -120.683936534611     steps=   96 RMS= 0.72902E-02 Markov E=    -120.623620055750     t=     1489.6
guidesymopt> initial guidesym value for identity orientation=    -20.25699569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42775938    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91233124     iterations=     9 aa     0.151718         1.05188        -1.88953    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71552009     iterations=    13 aa     -1.30773       -0.227267       -0.699468    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71880795     iterations=    11 aa    -0.725312       -0.653414       -0.118559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50185855     iterations=     9 aa     0.399387         1.57072        0.215908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45190516     iterations=     9 aa    -0.575222         1.07139        -2.23919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59892309     iterations=    18 aa     0.942710        0.657523         2.68601    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22690223     iterations=    11 aa    -0.667428        -2.12735        0.576635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71880795     iterations=     8 aa     0.751332         2.07540        0.483580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50513804     iterations=     8 aa    -0.564504       -0.240230        -3.13420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91233124     iterations=     7 aa    -0.660249        0.606673       -0.100858    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22690223     iterations=    24 aa    -0.759832        -2.08525        0.527002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53151190     iterations=    18 aa     0.866341       -0.468384         1.16778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71552009     iterations=     9 aa      1.92735       -0.740069        -1.26855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50185855     iterations=    16 aa     -1.38884       -0.826568        -1.01712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91233124     iterations=    24 aa      2.21187       -0.581162        0.460409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71880795     iterations=    11 aa     0.321296         2.23417        0.705721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91233124     iterations=    11 aa      1.22354        -1.90837       -0.334151    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22690223     iterations=    17 aa    -0.464004         1.13765         2.17104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43952177     iterations=    10 aa      1.03157        -2.18944        -1.37160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26220616     iterations=     9 aa    -0.678430         1.85488        0.883929    
guidesymopt> BEST orientation guidesym value     -21.22690223     for aa    -0.4640037994         1.137650307         2.171040787     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6839365     RMS=    0.7290219260E-02
guidesymcheck> mean and sd:         0.3726540862        0.2853520585 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.2681493989        1.2681493989       -3.4146166234
      12        1.2927076833        1.2927076833       -3.8301765802
guidesymcheck> suggest replacing atom       12 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24409 E=     -120.0839196770 steps=   71 RMS= 0.68318E-02                               t=     1489.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24410 E=     -119.7384556317 steps=   81 RMS= 0.74143E-02                               t=     1489.7
guidesymcheck> mean and sd:         0.4129251253        0.3514269802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8785331273        2.0004759733       -3.3720743535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24411 E=    -119.833665150202     steps=   74 RMS= 0.62841E-02 Markov E=    -120.683936534611     t=     1489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24412 E=    -120.184298206847     steps=  153 RMS= 0.64575E-02 Markov E=    -120.683936534611     t=     1489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24413 E=    -119.694921491908     steps=   99 RMS= 0.75493E-02 Markov E=    -120.683936534611     t=     1489.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24414 E=    -120.846388182673     steps=   89 RMS= 0.79127E-02 Markov E=    -120.683936534611     t=     1490.0
guidesymopt> initial guidesym value for identity orientation=    -20.20749393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76097383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67209590     iterations=     8 aa     0.312817       -0.667742       -0.698505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60624426     iterations=     8 aa    -0.469581       -0.160498         2.68876    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77166876     iterations=    21 aa    -0.448263        0.796057       -0.703573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70930935     iterations=    11 aa     -2.65670       -0.695890        0.519397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60533079     iterations=     8 aa    -0.135536        -1.00391         1.26976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46989233     iterations=    17 aa    -0.853470        0.667500        -1.64235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61524873     iterations=    14 aa      1.88451       -0.829680        -1.34447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47888882     iterations=     9 aa     -1.33075        0.209189       -0.558658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27312751     iterations=    10 aa     -1.14279       -0.932404        -1.51694    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29477854     iterations=    11 aa      1.24421        -2.24874         1.33172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70930935     iterations=    15 aa     0.549753        0.163710         1.65648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77166876     iterations=    14 aa    -0.206173        -2.45641       -0.976587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47888882     iterations=    17 aa      1.45548         1.18298        0.713195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37667408     iterations=     7 aa    -0.770603         2.16834         2.15093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60533079     iterations=     9 aa      2.34740       -0.140508       -0.861891    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76097383     iterations=    11 aa     -1.05162         2.03523       -0.413347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60533079     iterations=    12 aa    -0.993603        0.950672        -2.70412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38796203     iterations=    12 aa      1.04146       -0.264870       -0.366294E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48353618     iterations=    18 aa    -0.686810       -0.964386         1.52625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76097383     iterations=    12 aa     -2.30301        0.332152        0.585132    
guidesymopt> BEST orientation guidesym value     -21.29477854     for aa      1.244213152        -2.248737035         1.331717589     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8463882     RMS=    0.7912668155E-02
guidesymcheck> mean and sd:         0.3795904366        0.3323028125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7666584862        1.7666584862       -3.6742219728
guidesymcheck> mean and sd:         0.3503910760        0.2767867771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3707572446        1.4601373197       -3.4196666879
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24415 E=    -120.237214765446     steps=  174 RMS= 0.57789E-02 Markov E=    -120.846388182673     t=     1490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24416 E=    -119.984890837325     steps=  116 RMS= 0.75542E-02 Markov E=    -120.846388182673     t=     1490.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24417 E=    -120.200834495805     steps=  129 RMS= 0.63765E-02 Markov E=    -120.846388182673     t=     1490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24418 E=    -119.327620561829     steps=  102 RMS= 0.53390E-02 Markov E=    -120.846388182673     t=     1490.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24419 E=    -120.545444807082     steps=  116 RMS= 0.78472E-02 Markov E=    -120.846388182673     t=     1490.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24420 E=    -120.374039056240     steps=   62 RMS= 0.76002E-02 Markov E=    -120.846388182673     t=     1490.4
guidesymopt> initial guidesym value for identity orientation=    -20.33280446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81455798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84077090     iterations=    10 aa    -0.998467       -0.415777E-01    -1.22922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36478435     iterations=     8 aa     -2.46335       -0.565302       -0.113855    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84077090     iterations=    22 aa     0.994551        -2.99691        -1.46914    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84913141     iterations=    14 aa     -2.00596         1.07913        0.287136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81455798     iterations=    10 aa    -0.957969        -1.08701         2.77271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68733341     iterations=    12 aa     -1.89419        0.752790       -0.115033    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84913141     iterations=    24 aa     0.806062       -0.386938        0.592153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81455798     iterations=     9 aa      2.03933       -0.832714        0.370051    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33710943     iterations=    10 aa     -2.14152       -0.585185       -0.538761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54907587     iterations=     6 aa     -3.02934        0.657616E-02    0.515480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54907587     iterations=    15 aa      2.26529         1.88198       -0.450538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76426291     iterations=     9 aa      2.02529        -1.45893        -1.14062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36750904     iterations=     7 aa     0.511457        -1.07284        0.514521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54907587     iterations=    10 aa     0.400184       -0.123878         2.11648    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33710943     iterations=     5 aa     0.986639        0.233639       -0.936780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55803486     iterations=    20 aa     0.369439        -1.54441         1.99049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40523117     iterations=    11 aa     0.364204E-01    0.688555         1.04086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60117824     iterations=     9 aa      1.35883        0.908933        0.749519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62113863     iterations=    16 aa     0.211346        0.354672        -1.76858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40523117     iterations=     8 aa      2.25754        -1.84916        0.991004    
guidesymopt> BEST orientation guidesym value     -21.33710943     for aa     0.9866390137        0.2336393175       -0.9367804813     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3740391     RMS=    0.7600227789E-02
guidesymcheck> mean and sd:         0.3998799358        0.3491017026 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4924586185        1.4924586185       -3.6327811863
guidesymcheck> mean and sd:         0.4152536239        0.4108105568 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.0652047808        3.0663497285       -3.5776205426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24421 E=    -120.374038038724     steps=   86 RMS= 0.67483E-02 Markov E=    -120.374039056240     t=     1490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24422 E=    -119.676127393136     steps=   77 RMS= 0.55811E-02 Markov E=    -120.374038038724     t=     1490.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24423 E=    -120.143437941620     steps=   86 RMS= 0.74136E-02 Markov E=    -120.374038038724     t=     1490.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24424 E=    -120.159761177811     steps=  105 RMS= 0.66176E-02 Markov E=    -120.374038038724     t=     1490.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24425 E=    -119.598377684039     steps=   78 RMS= 0.62000E-02 Markov E=    -120.374038038724     t=     1490.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24426 E=    -120.366667515822     steps=   58 RMS= 0.74447E-02 Markov E=    -120.374038038724     t=     1490.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24427 E=    -120.365544676536     steps=   55 RMS= 0.73825E-02 Markov E=    -120.374038038724     t=     1490.7
guidesymopt> initial guidesym value for identity orientation=    -20.32766214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83576492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.37421339     iterations=     8 aa     0.613193        -2.36122         1.15087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55827676     iterations=    11 aa    -0.760522        -1.80329       -0.959502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43463307     iterations=    12 aa     0.571699        -2.38679       -0.537561E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37421339     iterations=    11 aa      1.06972       -0.151393E-02    -1.35476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38203111     iterations=     9 aa     -2.26853        -1.10501        0.587718E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65334708     iterations=    10 aa      1.51581       -0.619885       -0.800777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61635917     iterations=    16 aa    -0.170539        0.319294        0.249118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55827676     iterations=     9 aa    -0.539371        -1.84432       -0.808209    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76186223     iterations=    16 aa      1.35339         2.42135         1.75677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58004838     iterations=    15 aa    -0.770922        -1.75334         1.81680    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37421339     iterations=    10 aa     0.581180        -2.36225         1.13974    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37421339     iterations=     7 aa    -0.702878        -2.10568        0.576093    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37421339     iterations=     9 aa      1.11501       -0.373486        -1.92623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61635917     iterations=     6 aa    -0.321034        -2.79325       -0.236529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60716421     iterations=     8 aa     0.420805        -1.70454        0.458313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40921312     iterations=     8 aa      1.77590        0.517007        -1.28960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83576492     iterations=    15 aa     0.294960         1.12590        -2.06473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55827676     iterations=     5 aa    -0.301588        -1.86653       -0.640591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79897343     iterations=    10 aa      2.26895       -0.413602       -0.733599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84845951     iterations=    15 aa     0.724598       -0.205632        0.948607    
guidesymopt> BEST orientation guidesym value     -21.37421339     for aa      1.069718007       -0.1513930322E-02    -1.354757522     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3655447     RMS=    0.7382502749E-02
guidesymcheck> mean and sd:         0.3971702797        0.3449284342 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4116421694        0.4156137011 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6807732344        2.4011543465       -3.1875766396
      24        1.9183547999        2.9172446552       -3.6173489418
guidesymcheck> suggest replacing atom       24 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24428 E=     -118.6468355514 steps=   76 RMS= 0.79771E-02                               t=     1490.8
guidesymcheck> suggest replacing atom       20 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24429 E=     -119.5088140716 steps=   85 RMS= 0.75673E-02                               t=     1490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24430 E=    -119.945336692528     steps=  100 RMS= 0.68923E-02 Markov E=    -120.365544676536     t=     1490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24431 E=    -118.865745933931     steps=  106 RMS= 0.62843E-02 Markov E=    -120.365544676536     t=     1491.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24432 E=    -120.374178376254     steps=   59 RMS= 0.75899E-02 Markov E=    -120.365544676536     t=     1491.0
guidesymopt> initial guidesym value for identity orientation=    -20.33713963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79004091    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93209274     iterations=    13 aa     0.664273        -2.17728       -0.649910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58841582     iterations=    13 aa     -1.43242        0.686561       -0.621505    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44547378     iterations=    10 aa     -2.16161         1.39592        -1.32416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50864192     iterations=    10 aa      1.02355       -0.656901       -0.941249    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49978286     iterations=     9 aa     -2.47545         1.05511       -0.683755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50864192     iterations=     8 aa     -1.63452         1.26768       -0.795505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69300891     iterations=     7 aa     0.113637       -0.301823        0.410989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63043419     iterations=     8 aa     -1.20422         1.04328         1.49431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54823766     iterations=     8 aa    -0.723100        -2.78511       -0.508674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52968673     iterations=     8 aa      2.81655        0.766534        0.103234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49978286     iterations=    13 aa     0.628386        0.706149E-01   -0.798558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74015188     iterations=    10 aa     -1.68285         1.54818        0.264907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59576640     iterations=     9 aa     0.993544       -0.695074        0.560614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63043419     iterations=    15 aa      2.13023       -0.592471         1.83860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28088550     iterations=     6 aa      1.81388        -1.65248       -0.636099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52761665     iterations=     8 aa    -0.226411         2.36022        -1.38869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63043419     iterations=    11 aa     -1.11562        -1.43177       -0.866714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71602068     iterations=     7 aa     -1.55377         1.59230        0.387212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79004091     iterations=    11 aa      1.09959         2.48723       -0.960089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59164733     iterations=     9 aa     0.904283        -1.60234        0.319164    
guidesymopt> BEST orientation guidesym value     -21.44547378     for aa     -2.161605121         1.395918869        -1.324164804     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3741784     RMS=    0.7589932586E-02
guidesymcheck> mean and sd:         0.3886822467        0.3849459921 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.7294684195        1.7294684195       -3.6372929344
      24        1.8934458249        1.8934458249       -3.5810936500
guidesymcheck> suggest replacing atom       24 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24433 E=     -118.7825133135 steps=   32 RMS= 0.79229E-02                               t=     1491.0
guidesymcheck> suggest replacing atom       12 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24434 E=     -119.9553068981 steps=  110 RMS= 0.71570E-02                               t=     1491.1
guidesymcheck> mean and sd:         0.3872474248        0.3390196664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4479075531        2.1643800249       -3.6973289659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24435 E=    -119.006820512431     steps=  150 RMS= 0.78006E-02 Markov E=    -120.374178376254     t=     1491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24436 E=    -118.881100973681     steps=  100 RMS= 0.56792E-02 Markov E=    -120.374178376254     t=     1491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24437 E=    -120.321195599087     steps=   71 RMS= 0.46897E-02 Markov E=    -120.374178376254     t=     1491.3
guidesymopt> initial guidesym value for identity orientation=    -20.36153518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58682380    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93580263     iterations=    16 aa      1.08683         2.45884       -0.982553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72555997     iterations=    15 aa     -3.24240        0.194849       -0.533358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91742248     iterations=    12 aa      1.73112         1.33221        0.271322E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53524716     iterations=    14 aa      2.15124       -0.447517         1.25773    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32353396     iterations=    12 aa      1.78433        -2.09191         1.45338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41370111     iterations=     6 aa      1.81300       -0.630118         2.46856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91742248     iterations=    11 aa    -0.414309         2.43829         1.14791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61357099     iterations=    16 aa     0.217014       -0.494501       -0.980700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45288208     iterations=     9 aa     0.376708         1.78241       -0.189395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66769633     iterations=    16 aa      1.71631        -1.42240        -1.65970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49810320     iterations=    21 aa     0.430580         3.04980        0.148069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91742248     iterations=    13 aa     -1.02810        0.601575        -2.10578    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32353396     iterations=    18 aa     0.447859        0.886543        0.666887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61357099     iterations=     9 aa     0.564424        0.363797         2.38664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88054040     iterations=    10 aa     0.919424        -2.09055       -0.555356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91742248     iterations=    14 aa    -0.667752       -0.692129        0.316027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45288208     iterations=    13 aa    -0.626467        -1.20280       -0.686895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66292009     iterations=     8 aa      1.95782        0.503290E-02     1.73547    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32353396     iterations=     9 aa     -2.31496        0.719393        -1.10654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73576012     iterations=    17 aa    -0.758801         2.16405        -1.26045    
guidesymopt> BEST orientation guidesym value     -21.32353396     for aa      1.784328569        -2.091907830         1.453384194     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3211956     RMS=    0.4689679398E-02
guidesymcheck> mean and sd:         0.4203003351        0.3984482510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.1260938746        2.1260938746       -3.5842404471
guidesymcheck> mean and sd:         0.4036644335        0.3471830809 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       4        1.4537924306        2.7011839766       -3.3912945642
      24        1.4553681818        3.5814620564       -3.5842404471
      26        1.4819450939        2.2656919236       -3.6545819332
guidesymcheck> suggest replacing atom       26 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24438 E=     -119.7233384542 steps=  173 RMS= 0.55399E-02                               t=     1491.4
guidesymcheck> suggest replacing atom        4 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24439 E=     -119.2128199704 steps=   56 RMS= 0.48943E-02                               t=     1491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24440 E=    -119.544878029945     steps=  136 RMS= 0.61545E-02 Markov E=    -120.321195599087     t=     1491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24441 E=    -120.437087708582     steps=   92 RMS= 0.60922E-02 Markov E=    -120.321195599087     t=     1491.6
guidesymopt> initial guidesym value for identity orientation=    -20.40111522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29682563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37280426     iterations=    12 aa     0.915034E-01   -0.123134        -2.50418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53319140     iterations=     7 aa     -1.41341        0.372668        -1.42373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77322719     iterations=    14 aa     0.651137       -0.392296        0.557972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64616244     iterations=    12 aa     0.688242         1.47748        -1.98616    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29682563     iterations=    10 aa      1.09874       -0.181006        -1.65437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77388273     iterations=    12 aa     -1.59872         2.33444        0.153921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67558234     iterations=    10 aa    -0.393383       -0.942618        0.985119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58300739     iterations=     8 aa    -0.675551E-01     1.71534        0.734146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56750559     iterations=    26 aa     -1.22837        0.159434        -1.26868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57101321     iterations=     9 aa     -1.19609         1.48979        0.584645E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77322719     iterations=     8 aa     -2.54336       -0.822728        0.959271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67558234     iterations=    17 aa      2.20012        0.310657       -0.563072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58388138     iterations=    11 aa     -1.44156        0.352583        -2.31341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43569363     iterations=     8 aa    -0.974344         2.26112        -1.74447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47514626     iterations=     7 aa    -0.391348        0.953781         1.19022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64567089     iterations=    20 aa     -1.10600         1.59873        -1.81154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67558234     iterations=    14 aa    -0.971078       -0.240042       -0.725978    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58300739     iterations=    17 aa     -1.07016         1.59666         1.51070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52875663     iterations=    12 aa      2.03306        0.196818         1.88732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39840430     iterations=    10 aa    -0.909024        0.183846       -0.834152    
guidesymopt> BEST orientation guidesym value     -21.29682563     for aa      1.098743275       -0.1810058249        -1.654369134     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4370877     RMS=    0.6092200326E-02
guidesymcheck> mean and sd:         0.3973193688        0.3192204469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4880705557        1.4880705557       -3.4642363272
guidesymcheck> mean and sd:         0.3933638746        0.3403427211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8930163661        3.2012457478       -3.6288520292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24442 E=    -119.774493349315     steps=   96 RMS= 0.63437E-02 Markov E=    -120.437087708582     t=     1491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24443 E=    -118.350210119704     steps=  116 RMS= 0.67880E-02 Markov E=    -120.437087708582     t=     1491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24444 E=    -120.789563624541     steps=   99 RMS= 0.43931E-02 Markov E=    -120.437087708582     t=     1491.8
guidesymopt> initial guidesym value for identity orientation=    -20.01948012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65699289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33891912     iterations=    12 aa     -1.03368         2.84163       -0.889844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55604062     iterations=    10 aa     -2.03428        -2.54518        0.525898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42501547     iterations=    13 aa     -1.61462        -1.97730        -1.93886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12407429     iterations=    10 aa    -0.221394         1.44223       -0.491193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42145030     iterations=    11 aa     -1.12494        -1.66175        0.969444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42145030     iterations=     9 aa     -1.88912        0.402769       -0.625850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39506786     iterations=    19 aa     -2.90827        -1.00241        -1.00202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46217593     iterations=     7 aa      2.21997        0.333597       -0.367026    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67750802     iterations=     8 aa     -1.85694         1.30761        0.561744    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73048601     iterations=    10 aa      2.25144       -0.114617        0.865847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36813461     iterations=    10 aa     -1.36245        0.620547        -2.27339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45224747     iterations=    13 aa      2.66327         1.33742        0.525753    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73048601     iterations=    21 aa     -1.17211       -0.214156         1.77661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65699289     iterations=    10 aa    -0.638291       -0.892515        -2.29893    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73048601     iterations=    12 aa     0.201924E-01    -2.25385       -0.864624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42501547     iterations=    16 aa      1.88503         1.07598         1.50718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42145030     iterations=    14 aa     0.759451         1.13260         1.24721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55604062     iterations=     9 aa     -2.96453       -0.165761        0.497978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63996463     iterations=     9 aa     -1.23255         2.04769       -0.230524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44026848     iterations=    16 aa    -0.136457        -2.38005         1.18653    
guidesymopt> BEST orientation guidesym value     -20.73048601     for aa      2.251444994       -0.1146170925        0.8658471238     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7895636     RMS=    0.4393057461E-02
guidesymcheck> mean and sd:         0.4469678655        0.2688843146 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4613630881        0.2989676806 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24445 E=    -120.334236995508     steps=  110 RMS= 0.70776E-02 Markov E=    -120.789563624541     t=     1491.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24446 E=    -120.282491215240     steps=   93 RMS= 0.78638E-02 Markov E=    -120.789563624541     t=     1492.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24447 E=    -121.032300550330     steps=  103 RMS= 0.56524E-02 Markov E=    -120.789563624541     t=     1492.0
guidesymopt> initial guidesym value for identity orientation=    -20.05992474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37243292    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75883719     iterations=     9 aa     0.749233        0.626362       -0.453836E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16215740     iterations=     8 aa     -1.60960         2.23562       -0.900278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14440317     iterations=    10 aa      1.72051        -1.80313       -0.784432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29482444     iterations=    14 aa    -0.168479E-01   -0.335253        -1.07140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22966535     iterations=     8 aa    -0.134971        -2.09466         2.00678    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96644602     iterations=    13 aa    -0.696819        0.732452       -0.143885E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14714174     iterations=     8 aa     -2.08040         1.84744       -0.696894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74652809     iterations=    13 aa     0.799242         2.33236       -0.984330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39512739     iterations=     7 aa      1.34871        0.499851         1.54264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33151298     iterations=    13 aa     0.726186        -1.33338        0.212882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29482444     iterations=    20 aa    -0.228723       -0.322188        -2.19265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39406600     iterations=    14 aa      1.77756       -0.575758       -0.556724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06926481     iterations=    11 aa    -0.310556       -0.529955       -0.514261    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96644602     iterations=     7 aa    -0.113870         1.07702        -1.20447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29482444     iterations=    16 aa    -0.259419       -0.314015        -2.33676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10496503     iterations=    13 aa      1.03535        0.643813         1.23316    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96644602     iterations=     8 aa     -1.00335        0.313214        0.910320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74652809     iterations=    14 aa     0.169511       -0.911719       -0.868252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75883719     iterations=    20 aa     0.443144        0.896514        0.717119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74652809     iterations=    14 aa     0.587650       -0.677010        0.120008    
guidesymopt> BEST orientation guidesym value     -20.96644602     for aa     -1.003352665        0.3132137339        0.9103203294     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0323006     RMS=    0.5652427360E-02
guidesymcheck> mean and sd:         0.4212121103        0.2769213399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4222904831        0.2714925818 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24448 E=    -119.543233983970     steps=  141 RMS= 0.74915E-02 Markov E=    -121.032300550330     t=     1492.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24449 E=    -119.778286964477     steps=   85 RMS= 0.77444E-02 Markov E=    -121.032300550330     t=     1492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24450 E=    -120.450165963986     steps=   76 RMS= 0.70234E-02 Markov E=    -121.032300550330     t=     1492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24451 E=    -120.878092951777     steps=  118 RMS= 0.65203E-02 Markov E=    -121.032300550330     t=     1492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24452 E=    -120.862581004804     steps=  289 RMS= 0.64898E-02 Markov E=    -121.032300550330     t=     1492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24453 E=    -119.419544627020     steps=   97 RMS= 0.76141E-02 Markov E=    -121.032300550330     t=     1492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24454 E=    -121.365501762457     steps=   97 RMS= 0.61957E-02 Markov E=    -121.032300550330     t=     1492.6
guidesymopt> initial guidesym value for identity orientation=    -20.03001644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27848395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09912873     iterations=     7 aa    -0.395908        -2.41995        -1.67595    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52237297     iterations=    10 aa      1.99714        0.988445       -0.202971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05714283     iterations=    12 aa     0.579892        0.344432        0.510609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25876421     iterations=    11 aa    -0.311536        -1.60538         1.98673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09838658     iterations=    10 aa    -0.182909        -1.49161        0.461251    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76622237     iterations=    18 aa     -2.42294        0.659894        0.447732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60947614     iterations=    10 aa     -2.44966        -1.22361         1.26144    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76622237     iterations=     7 aa      1.14518         2.50519       -0.919792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52237297     iterations=     9 aa     0.344673E-02    -1.05812         1.70990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52237297     iterations=    13 aa      2.04078        0.904544       -0.249243    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76622237     iterations=     9 aa     0.298074       -0.631731       -0.654347    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25464300     iterations=    11 aa     0.800163         1.31455        -1.29288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30119088     iterations=    15 aa    -0.490442        -3.37522        0.442744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06975510     iterations=    16 aa     -1.17451       -0.613068       -0.772204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22853727     iterations=    14 aa     -2.34413        -1.92424       -0.823540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21854100     iterations=    29 aa     0.902958       -0.154260        0.498578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25464300     iterations=     7 aa      1.41392         1.00499        -1.90722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21489992     iterations=    18 aa     0.439223        0.169997        -2.82604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54982231     iterations=    11 aa     0.228010        0.974642         1.14572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36831789     iterations=    15 aa     -1.84894        0.670382       -0.822379    
guidesymopt> BEST orientation guidesym value     -20.76622237     for aa     -2.422937161        0.6598936581        0.4477318390     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3655018     RMS=    0.6195719679E-02
guidesymcheck> mean and sd:         0.4939110029        0.3841638586 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9034691584        1.9034691584       -3.8685362119
guidesymcheck> mean and sd:         0.4969525471        0.4372378068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.6608207532        4.0877104850       -3.9328572025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24455 E=    -120.598337266005     steps=   81 RMS= 0.52018E-02 Markov E=    -121.365501762457     t=     1492.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24456 E=    -120.919627406792     steps=   95 RMS= 0.70873E-02 Markov E=    -121.365501762457     t=     1492.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24457 E=    -121.023023718031     steps=   75 RMS= 0.63632E-02 Markov E=    -121.365501762457     t=     1492.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24458 E=    -121.366046735031     steps=   63 RMS= 0.54199E-02 Markov E=    -121.365501762457     t=     1492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24459 E=    -119.242129277143     steps=   90 RMS= 0.59618E-02 Markov E=    -121.366046735031     t=     1492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24460 E=    -118.797128993583     steps=  111 RMS= 0.70202E-02 Markov E=    -121.366046735031     t=     1492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24461 E=    -120.801932174910     steps=   78 RMS= 0.60258E-02 Markov E=    -121.366046735031     t=     1493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24462 E=    -120.299559162686     steps=   71 RMS= 0.71701E-02 Markov E=    -121.366046735031     t=     1493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24463 E=    -119.968980353669     steps=   82 RMS= 0.48558E-02 Markov E=    -121.366046735031     t=     1493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24464 E=    -121.244173072083     steps=   57 RMS= 0.63481E-02 Markov E=    -121.366046735031     t=     1493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24465 E=    -121.286132778640     steps=   62 RMS= 0.69954E-02 Markov E=    -121.366046735031     t=     1493.1
guidesymopt> initial guidesym value for identity orientation=    -20.18485197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83967441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31700106     iterations=     7 aa      1.20548        -1.32241         1.87457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23570300     iterations=     9 aa    -0.823647E-01     1.20859        0.814432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79751827     iterations=     8 aa      1.40950         2.16734        -1.23465    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37520433     iterations=    12 aa      2.59973        -1.45484       -0.184536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59157450     iterations=    11 aa      2.33484       -0.538447       -0.894733    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83967441     iterations=    18 aa      1.94647       -0.977319        0.488037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43780771     iterations=    15 aa     -2.31248        0.880177E-01    -2.20058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43780771     iterations=     7 aa     0.647705         1.41958       -0.679968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20002527     iterations=    10 aa     0.899044         1.84004         1.31115    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85268295     iterations=    13 aa     0.382515        0.931866        0.926825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30973304     iterations=     8 aa     0.225011        0.736865        -1.95480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19593846     iterations=    11 aa     0.736079        -1.44027        -1.61437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59157450     iterations=    13 aa      2.09069        0.810511       -0.288644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69393427     iterations=    10 aa      1.27681       -0.144940       -0.615608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59157450     iterations=    12 aa      1.81964         1.28353       -0.220082E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30973304     iterations=    21 aa    -0.288741E-01    0.698299        -1.31135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24614320     iterations=     9 aa      2.84514         1.27980        0.297353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19593846     iterations=    11 aa     0.878787         1.43506         1.80197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28138800     iterations=     9 aa     -1.39824        -2.07355       -0.277001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59820834     iterations=    12 aa      1.28421       -0.893433        -2.42891    
guidesymopt> BEST orientation guidesym value     -20.85268295     for aa     0.3825149537        0.9318663895        0.9268251273     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2861328     RMS=    0.6995376623E-02
guidesymcheck> mean and sd:         0.4333612238        0.3159721721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6926347507        1.6926347507       -3.4590917122
guidesymcheck> mean and sd:         0.4273331644        0.2911234502 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24466 E=    -119.348447831366     steps=  116 RMS= 0.58344E-02 Markov E=    -121.286132778640     t=     1493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24467 E=    -121.286769200695     steps=   63 RMS= 0.76765E-02 Markov E=    -121.286132778640     t=     1493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24468 E=    -120.093370982048     steps=   68 RMS= 0.66350E-02 Markov E=    -121.286769200695     t=     1493.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24469 E=    -119.507902773990     steps=   75 RMS= 0.71130E-02 Markov E=    -121.286769200695     t=     1493.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24470 E=    -120.398220356183     steps=  104 RMS= 0.60229E-02 Markov E=    -121.286769200695     t=     1493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24471 E=    -121.250016083514     steps=   64 RMS= 0.79597E-02 Markov E=    -121.286769200695     t=     1493.4
guidesymopt> initial guidesym value for identity orientation=    -20.19241068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31087590    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36028487     iterations=    14 aa     -1.69895        -2.78436        0.498965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28188632     iterations=     8 aa      1.30642        0.215709        0.892160    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44922181     iterations=    10 aa      1.22741        0.447627        0.184523    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48196124     iterations=    21 aa    -0.601343       -0.942225E-01   -0.973960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15795840     iterations=     9 aa      1.71365       -0.337374E-01     1.75223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15795840     iterations=     9 aa     0.500270         1.75681        -1.05709    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56398573     iterations=    10 aa    -0.887261        0.583397        -2.10296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24888631     iterations=    11 aa     -1.62828       -0.597465        -2.37210    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92103339     iterations=     8 aa     0.475374       -0.831546       -0.320158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29550547     iterations=     9 aa    -0.838551        -2.51732        0.709192    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92103339     iterations=    11 aa     0.215741       -0.963531       -0.870280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36821063     iterations=    10 aa      2.26960        0.524040E-01    -2.07479    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93017808     iterations=    10 aa      2.10317        -1.99223         1.55268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29535068     iterations=    16 aa      2.44077         1.68598        0.189598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31781252     iterations=     9 aa    -0.574723        -1.24420        0.857310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21965583     iterations=    15 aa    -0.579374         1.76356        -1.92562    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93017808     iterations=    14 aa      1.06952       -0.269208E-01    -1.24798    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93017808     iterations=    11 aa     0.529815        0.864863        0.661407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23630642     iterations=    11 aa     0.901104        -1.96211        -1.00575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34966395     iterations=    10 aa    -0.882195        -3.00395        0.232708    
guidesymopt> BEST orientation guidesym value     -20.93017808     for aa      1.069518976       -0.2692076678E-01    -1.247982448     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.2500161     RMS=    0.7959748649E-02
guidesymcheck> mean and sd:         0.4317007803        0.3322264830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5576596541        1.5576596541       -3.5427355664
guidesymcheck> mean and sd:         0.4251104925        0.3126066110 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24472 E=    -121.319795065018     steps=  111 RMS= 0.72974E-02 Markov E=    -121.250016083514     t=     1493.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.12173380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30147381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24452481     iterations=    22 aa     -1.06755         1.11862        -1.40933    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52449683     iterations=    10 aa      1.72153         1.35954       -0.321855E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05194735     iterations=     9 aa      1.38031        0.674079       -0.344098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26998528     iterations=     7 aa      1.20985       -0.814139       -0.618200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22093914     iterations=    12 aa     -1.64899         1.02451         1.26937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35728074     iterations=     8 aa    -0.463045        -1.56174       -0.502892    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77628830     iterations=    15 aa     0.298820         1.02734         1.17202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60449567     iterations=    20 aa     0.495778        0.827882        0.235985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60507850     iterations=     9 aa      2.65314       -0.160312       -0.513783    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77628830     iterations=    13 aa     -1.39623         1.09658         3.12993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34318756     iterations=     7 aa      1.36341        -1.56537       -0.614955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23365550     iterations=     7 aa      2.89736        0.416105       -0.500650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22526221     iterations=     8 aa     0.918051         1.02852        -1.74442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18167705     iterations=     8 aa     0.499714         1.60418       -0.930802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60507850     iterations=    11 aa    -0.537946        0.716957        -3.02341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27264979     iterations=    13 aa     0.384609E-01     2.18226       -0.466094    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34318756     iterations=    11 aa    -0.636992         1.01231        -1.14605    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86294696     iterations=    21 aa     -1.83779         1.04817        0.211108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20674061     iterations=     7 aa     -1.76638        -1.74662       -0.431265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24066294     iterations=    15 aa      1.23498         2.75921        0.257768    
guidesymopt> BEST orientation guidesym value     -20.86294696     for aa     -1.837787081         1.048169365        0.2111079064     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3197951     RMS=    0.7297440204E-02
guidesymcheck> mean and sd:         0.4982007337        0.4468078118 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.5178470497        2.5178470497       -3.8496144704
guidesymcheck> mean and sd:         0.4316442850        0.3246922198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24473 E=    -120.795921175883     steps=   85 RMS= 0.73649E-02 Markov E=    -121.319795065018     t=     1493.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24474 E=    -121.035643979019     steps=   87 RMS= 0.64573E-02 Markov E=    -121.319795065018     t=     1493.7
guidesymopt> initial guidesym value for identity orientation=    -20.29832955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80045963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18729676     iterations=    15 aa    -0.262626        0.678531         2.73050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46326761     iterations=     9 aa     0.716160         1.35613       -0.628593    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15236828     iterations=    12 aa     0.447973         2.35174        -1.05257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48052367     iterations=     7 aa    -0.357859        -1.92971        -2.33030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15236828     iterations=    15 aa     0.957966       -0.309989        0.853718    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15236828     iterations=    13 aa      1.09126        0.786644         2.50670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25679156     iterations=    12 aa    -0.469785       -0.733528       -0.769586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70336012     iterations=    15 aa     -2.08409       -0.678090       -0.393333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60466846     iterations=    19 aa      2.32227       -0.105101        -1.13200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02430370     iterations=     8 aa      1.01722        -1.87841       -0.218400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07932687     iterations=    16 aa     -1.08726         1.67210         2.29575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23170610     iterations=     9 aa     0.942678       -0.591141        -1.14605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02430370     iterations=    21 aa    -0.783889        0.651512        0.357246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15236828     iterations=     9 aa     0.620496         2.34825        -1.11533    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15236828     iterations=    15 aa     -2.32276       -0.101311        0.900883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02430370     iterations=     9 aa    -0.695093        0.738412        0.134327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02430370     iterations=    11 aa     -1.01706        -2.20262        -1.20841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48559708     iterations=    18 aa     -2.40159         1.07624        0.591028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21524712     iterations=     7 aa      1.88593       -0.669958         1.26838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33655486     iterations=    14 aa     -1.38336         1.67521         1.42822    
guidesymopt> BEST orientation guidesym value     -21.15236828     for aa     0.4479731644         2.351736091        -1.052566705     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0356440     RMS=    0.6457301291E-02
guidesymcheck> mean and sd:         0.4281192091        0.3249840276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4583304583        1.4583304583       -3.8048079034
guidesymcheck> mean and sd:         0.4064274090        0.2891161313 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24475 E=    -121.124859675994     steps=   69 RMS= 0.75703E-02 Markov E=    -121.035643979019     t=     1493.7
guidesymopt> initial guidesym value for identity orientation=    -20.27335204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83888586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03078220     iterations=     7 aa     0.445653       -0.894916       -0.624299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38872084     iterations=     9 aa     0.814277         1.11656         1.21079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85598153     iterations=    11 aa      1.70269        -1.31765        0.239253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51301724     iterations=     9 aa    -0.836911         1.79596        -1.31261    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51301724     iterations=    12 aa     -1.46319         1.06938       -0.629593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50401960     iterations=    10 aa     0.900931E-01    -1.26416       -0.306367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50947056     iterations=    18 aa      1.90080        -2.33760       -0.925871    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62013276     iterations=    14 aa      1.59716         1.35167        0.678689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39567494     iterations=    15 aa     -1.34003        0.693956        0.540446    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03078220     iterations=     9 aa     -2.33143       -0.373044         1.00956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83888586     iterations=    13 aa    -0.622583E-01    -1.04739         1.41294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57299185     iterations=     6 aa      1.26123       -0.130137        0.396896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37273556     iterations=    10 aa     0.750146         1.00867        -1.61777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26549273     iterations=    12 aa     -1.08554         2.08854        0.539559    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03078220     iterations=    20 aa    -0.334492         2.23320       -0.734080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57299185     iterations=    10 aa     -1.57048        -1.51595         1.41567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42982499     iterations=    17 aa     -1.70111        -1.86243         1.28415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33492461     iterations=    17 aa      1.74259        0.450864        0.502805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83621124     iterations=     8 aa      1.14339        -2.10495         1.36556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32475651     iterations=    15 aa      1.11675        0.718140       -0.171827    
guidesymopt> BEST orientation guidesym value     -21.03078220     for aa     -2.331434812       -0.3730441920         1.009560785     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1248597     RMS=    0.7570286267E-02
guidesymcheck> mean and sd:         0.4290310068        0.2851020445 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4165225265        0.2671632832 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24476 E=    -120.294467189401     steps=  108 RMS= 0.53193E-02 Markov E=    -121.124859675994     t=     1493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24477 E=    -120.436306400413     steps=   70 RMS= 0.50820E-02 Markov E=    -121.124859675994     t=     1493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24478 E=    -119.961810462839     steps=   83 RMS= 0.62744E-02 Markov E=    -121.124859675994     t=     1493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24479 E=    -120.754609507128     steps=   52 RMS= 0.67402E-02 Markov E=    -121.124859675994     t=     1493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24480 E=    -121.125705238419     steps=  101 RMS= 0.64191E-02 Markov E=    -121.124859675994     t=     1494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24481 E=    -120.725356754870     steps=  104 RMS= 0.52552E-02 Markov E=    -121.125705238419     t=     1494.1
guidesymopt> initial guidesym value for identity orientation=    -20.14905831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80567682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32427529     iterations=    11 aa    -0.267912        0.406206       -0.394852    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97572693     iterations=    11 aa    -0.972217E-01     1.02609         1.36130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97572693     iterations=    12 aa    -0.127642         1.03007         1.41352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43248158     iterations=     8 aa      1.89849         1.72933        0.288234E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27469498     iterations=     6 aa      2.48604         1.24219        0.703607E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42272507     iterations=    16 aa    -0.687620         3.07064       -0.293297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80567682     iterations=    15 aa     0.359063        -1.12983         2.11746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50474169     iterations=    15 aa     -1.23381        0.466804        -2.31498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38517180     iterations=    11 aa    -0.488800        -2.23348         2.00609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80567682     iterations=     9 aa    -0.472589         2.40452         1.09581    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05142068     iterations=    29 aa     -2.16612        -1.37430         1.34534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74465065     iterations=     5 aa    -0.129687E-01     1.14414         1.74658    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05142068     iterations=    11 aa    -0.253653E-01     2.30147       -0.907336    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05142068     iterations=     8 aa    -0.743486E-01    -1.12491        -1.61525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43248158     iterations=     9 aa    -0.569362       -0.159471       -0.831151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42272507     iterations=    11 aa     0.316330E-01    0.229484         2.21806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22734632     iterations=    11 aa     -1.93318        -1.85800       -0.107957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35816813     iterations=     9 aa     -1.74482        0.272778        -1.90677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08292028     iterations=    13 aa     0.843527        0.860334        -1.45293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80567682     iterations=    20 aa      2.33230       -0.252766       -0.882918    
guidesymopt> BEST orientation guidesym value     -21.05142068     for aa     -2.166122128        -1.374302841         1.345338420     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7253568     RMS=    0.5255168528E-02
guidesymcheck> mean and sd:         0.4400418245        0.3466659790 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4239161143        0.3207626401 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24482 E=    -119.960784448307     steps=   69 RMS= 0.76207E-02 Markov E=    -120.725356754870     t=     1494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24483 E=    -120.012420214598     steps=   93 RMS= 0.50529E-02 Markov E=    -120.725356754870     t=     1494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24484 E=    -120.774328819558     steps=   62 RMS= 0.54001E-02 Markov E=    -120.725356754870     t=     1494.2
guidesymopt> initial guidesym value for identity orientation=    -20.16623858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77737113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25246421     iterations=    16 aa     0.345615       -0.472588        0.375305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18606914     iterations=    15 aa      2.06510       -0.527936       -0.112417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41840479     iterations=    11 aa      1.89562         1.75792        0.306893E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92187575     iterations=    15 aa    -0.230346         1.03991         1.60568    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01347150     iterations=    12 aa     0.869421       -0.480915        0.457287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25246421     iterations=    12 aa      2.53727         1.51607       -0.880682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21878844     iterations=    10 aa    -0.982257       -0.976321         1.16713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77737113     iterations=     9 aa      2.16465        -1.43708        -1.27746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50480946     iterations=    17 aa      2.11357        0.676357       -0.726979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34743278     iterations=    11 aa     -1.62598       -0.643032        0.777695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74358248     iterations=    21 aa    -0.665179        -2.22685        -1.13854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21878844     iterations=    10 aa     0.848111        -2.10352        -1.63765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77737113     iterations=    19 aa    -0.417694       -0.875548        0.764959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41840479     iterations=    16 aa    -0.890815         2.69285        0.750589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21878844     iterations=     9 aa     -1.18343        0.682628        -1.05083    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74358248     iterations=    13 aa    -0.671833        0.814648       -0.316949E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41840479     iterations=    11 aa      1.42620         2.17332        0.208034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26088784     iterations=     9 aa    -0.273347        0.455501        -2.77785    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01347150     iterations=    15 aa      1.10381        0.700733         2.36323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92187575     iterations=    12 aa     0.476313        -2.32145        0.914905    
guidesymopt> BEST orientation guidesym value     -21.01347150     for aa     0.8694211438       -0.4809151115        0.4572873218     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7743288     RMS=    0.5400138510E-02
guidesymcheck> mean and sd:         0.4093156213        0.2903446143 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4346333975        0.3267828846 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24485 E=    -119.896097770138     steps=  170 RMS= 0.69540E-02 Markov E=    -120.774328819558     t=     1494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24486 E=    -119.231363534362     steps=  124 RMS= 0.57162E-02 Markov E=    -120.774328819558     t=     1494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24487 E=    -120.775367929876     steps=   80 RMS= 0.74231E-02 Markov E=    -120.774328819558     t=     1494.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24488 E=    -119.669885218369     steps=  108 RMS= 0.66746E-02 Markov E=    -120.775367929876     t=     1494.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24489 E=    -120.776525171977     steps=   54 RMS= 0.58443E-02 Markov E=    -120.775367929876     t=     1494.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24490 E=    -119.888414606292     steps=  108 RMS= 0.76416E-02 Markov E=    -120.776525171977     t=     1494.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24491 E=    -120.876978059069     steps=   91 RMS= 0.53276E-02 Markov E=    -120.776525171977     t=     1494.7
guidesymopt> initial guidesym value for identity orientation=    -20.16358424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76962131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39057294     iterations=     8 aa     -1.99152        0.441005         2.07257    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01060412     iterations=    13 aa     0.316465        0.897442        0.538034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18588127     iterations=     7 aa     0.685662       -0.496445         2.09015    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01060412     iterations=    11 aa     0.294438        0.907322        0.584586    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01060412     iterations=    14 aa     0.699565        0.635551       -0.376189    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33795111     iterations=    17 aa      1.52941         2.07622        0.178100    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76962131     iterations=     9 aa    -0.695199       -0.647254        0.512888E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45378754     iterations=     9 aa      1.58109        -1.23785        -1.06740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11893440     iterations=    11 aa      2.18193        0.849138        0.487180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19467789     iterations=    11 aa      1.56954        -2.51860       -0.586160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76962131     iterations=    12 aa      1.36340         1.72550        0.202588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76962131     iterations=    15 aa     -2.71191         1.50919         1.50369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39930034     iterations=    12 aa      2.03908         2.20598        0.784125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39930034     iterations=    10 aa    -0.496005        0.164443        0.690285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30052214     iterations=     7 aa      1.76467        -1.40778        -1.96960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84670022     iterations=     9 aa      1.29521        -1.65804       -0.493766E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93121564     iterations=    18 aa     -2.37387        0.204516        0.624834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37829722     iterations=    13 aa      1.69969         1.30052         1.79530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33220516     iterations=    19 aa     0.803152        -2.91825        0.997562E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76962131     iterations=    10 aa    -0.795212       -0.524515       -0.256448    
guidesymopt> BEST orientation guidesym value     -21.01060412     for aa     0.2944382329        0.9073219905        0.5845862581     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8769781     RMS=    0.5327619457E-02
guidesymcheck> mean and sd:         0.4511269641        0.3348492115 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4451985416        0.3346204573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24492 E=    -120.467589325063     steps=   64 RMS= 0.77057E-02 Markov E=    -120.876978059069     t=     1494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24493 E=    -120.768181318834     steps=   70 RMS= 0.57350E-02 Markov E=    -120.876978059069     t=     1494.8
guidesymopt> initial guidesym value for identity orientation=    -20.30941517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89062902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30908797     iterations=    14 aa     -1.03130        -2.29179       -0.328922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42588727     iterations=     8 aa     -1.06607         1.51934        0.492929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35077571     iterations=    10 aa     0.644494         1.80168         1.94702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50535040     iterations=    14 aa      1.02466         1.33872       -0.864251    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90400739     iterations=    17 aa    -0.545701E-01     1.18039        -1.33510    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30223054     iterations=    10 aa     -2.42442       -0.446119E-02    -1.00318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46515225     iterations=    11 aa    -0.134778E-01    0.123892       -0.325116E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46515225     iterations=    10 aa      2.82539         1.45718        0.186210    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30223054     iterations=    19 aa     -2.20492         1.86438        -1.44649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35801196     iterations=    18 aa    -0.301026         2.01778        -2.13317    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30223054     iterations=    12 aa      2.11037        -1.74512         1.37322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92549308     iterations=    11 aa     0.103437        -1.09521        -1.32519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32293838     iterations=    10 aa      1.81755        -1.26823        -1.91419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19260816     iterations=    12 aa      2.58607       -0.699228       -0.246746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92549308     iterations=    20 aa     0.295410        -1.01708       -0.986354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96654418     iterations=    11 aa     -2.41720        0.205349        0.646624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90400739     iterations=     9 aa    -0.296027         1.09182       -0.948850    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20909300     iterations=    10 aa      2.18268       -0.709499       -0.250180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38618643     iterations=    14 aa     0.169710       -0.302527       -0.364200    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30223054     iterations=    10 aa     0.104773        0.963847        0.916149    
guidesymopt> BEST orientation guidesym value     -21.30223054     for aa      2.110371030        -1.745120903         1.373222038     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7681813     RMS=    0.5735005943E-02
guidesymcheck> mean and sd:         0.3769879707        0.2741300810 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3958314282        0.3202819027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6428063219        2.0412442725       -3.9069590859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24494 E=    -120.920522348148     steps=   72 RMS= 0.65423E-02 Markov E=    -120.768181318834     t=     1494.9
guidesymopt> initial guidesym value for identity orientation=    -20.35753342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88659814    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15372648     iterations=    13 aa    -0.932453        0.926516         2.54363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97008578     iterations=    18 aa     -1.21936       -0.158569E-02     1.37863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97008578     iterations=     8 aa     0.110846        -2.15875       -0.907596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15372648     iterations=    21 aa     -1.27468         3.06760        -1.44461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48375390     iterations=     8 aa     0.452211E-01     1.82167        -2.28757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27238569     iterations=    11 aa      2.64914        0.692937         1.69992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97008578     iterations=    16 aa      1.73722        -1.07396        0.279553    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07777608     iterations=    10 aa     -2.43836       -0.895267         1.02018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88659814     iterations=    26 aa     0.506067         2.26073        0.664636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84559981     iterations=     9 aa     -1.34551         2.13163         1.43700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97008578     iterations=    10 aa      1.67273        -1.16337        0.211935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48375390     iterations=    10 aa     0.875879         2.08709         1.73703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43518197     iterations=    11 aa     -1.73770       -0.180109       -0.434022E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46622185     iterations=    23 aa     0.394852        0.105573         2.19623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48375390     iterations=    13 aa      1.60439         1.09591         1.05877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56765999     iterations=    15 aa    -0.865225         1.20644        0.926344    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30324313     iterations=    11 aa     0.825463        -1.19432        -1.12974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07777608     iterations=    10 aa     0.912612        0.738711         2.66956    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15372648     iterations=    25 aa     -2.44778        0.799917        -1.25191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88659814     iterations=     9 aa    -0.857906       -0.356067       -0.618591    
guidesymopt> BEST orientation guidesym value     -21.15372648     for aa     -1.274681482         3.067604219        -1.444605100     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9205223     RMS=    0.6542323335E-02
guidesymcheck> mean and sd:         0.4107694165        0.2880115786 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240146434        0.3204323005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24495 E=    -120.967962279229     steps=   74 RMS= 0.70819E-02 Markov E=    -120.920522348148     t=     1494.9
guidesymopt> initial guidesym value for identity orientation=    -20.33322772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91860457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88860653     iterations=    21 aa     0.330485        -1.20070         1.81784    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12098353     iterations=    10 aa     -1.52396        -1.57745       -0.157968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27961629     iterations=    16 aa     -1.22550         1.40504       -0.760820    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12098353     iterations=    12 aa      1.06627        0.936610E-01    -1.56552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39860296     iterations=     8 aa     -1.43053        0.586323       -0.724453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95704328     iterations=    17 aa     -1.26685       -0.203337         1.67185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46828281     iterations=     9 aa    -0.125994         2.26744        -2.05726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37221942     iterations=    14 aa     0.642636E-01    0.727399         2.12264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91860457     iterations=    11 aa      1.77330         1.37374       -0.729225E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95704328     iterations=    12 aa    -0.605258        0.945989       -0.378700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68573626     iterations=     9 aa     0.329278        0.631088        -2.23864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42417915     iterations=    20 aa     0.405816E-01    0.120964        -1.29440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95704328     iterations=    21 aa      2.05401       -0.451391        0.711589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34686864     iterations=     6 aa     0.377726        0.555155        -1.13518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91860457     iterations=    14 aa      2.29223        -1.17789        -1.16002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29258072     iterations=    10 aa      1.83667         2.25185       -0.248634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37221942     iterations=     7 aa     0.118461        -2.82712        0.817741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42417915     iterations=     8 aa     0.170113        0.647908E-01    -3.05715    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13198586     iterations=    11 aa     -2.45912       -0.122987        0.785572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88860653     iterations=    22 aa     0.316983         2.14666        0.720177    
guidesymopt> BEST orientation guidesym value     -21.13198586     for aa     -2.459117189       -0.1229871293        0.7855717949     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9679623     RMS=    0.7081935223E-02
guidesymcheck> mean and sd:         0.4218664157        0.3016237619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4303936094        1.4303936094       -3.8022921827
guidesymcheck> mean and sd:         0.4342412939        0.3006265700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3744056518        1.4120438522       -3.2750451086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24496 E=    -120.921830259533     steps=   70 RMS= 0.59133E-02 Markov E=    -120.967962279229     t=     1495.0
guidesymopt> initial guidesym value for identity orientation=    -20.36513168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83124043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45735973     iterations=    11 aa     0.330452       -0.107741         1.05315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48155810     iterations=     8 aa      1.31872       -0.795081       -0.816861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48155810     iterations=    12 aa     -1.63600       -0.328334        0.352413    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15006430     iterations=    30 aa     -1.80014        0.448242         3.34077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35728753     iterations=    21 aa      1.48591         1.49505        -1.42666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62816818     iterations=     7 aa      2.49943       -0.869214        0.402743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89895184     iterations=     8 aa      2.21337        -1.41135        -1.24310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61646520     iterations=    11 aa      1.45344        0.888406        -1.72513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31672792     iterations=     9 aa     -1.67100        0.685328       -0.129780    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15006430     iterations=    15 aa    -0.559522        -2.15074        0.417787    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15006430     iterations=    18 aa     0.511386        0.802237        0.112377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10218269     iterations=     9 aa      2.37896         1.81892        -1.31028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56130419     iterations=    10 aa     -1.01001        -1.24667         1.73873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10218269     iterations=    17 aa    -0.931057         2.14964       -0.405630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37388025     iterations=    10 aa    -0.902554       -0.137084        -2.51915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56130419     iterations=     7 aa     0.949395E-01     1.85867        -2.29022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32484517     iterations=     9 aa    -0.222677       -0.220561        0.522097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83124043     iterations=    11 aa     -2.19388       -0.302208       -0.501370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60487960     iterations=    10 aa    -0.930598       -0.461458        0.230541E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10218269     iterations=    11 aa     -2.45961       -0.258184        0.833973    
guidesymopt> BEST orientation guidesym value     -21.15006430     for aa     -1.800138281        0.4482418291         3.340773484     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9218303     RMS=    0.5913346348E-02
guidesymcheck> mean and sd:         0.4321652036        0.3225262904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5168858662        1.5168858662       -3.9077052587
guidesymcheck> mean and sd:         0.4191948733        0.2891183732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3834638614        1.5560758246       -3.5524402278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24497 E=    -120.582305615485     steps=  122 RMS= 0.70735E-02 Markov E=    -120.921830259533     t=     1495.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24498 E=    -119.186086880422     steps=   99 RMS= 0.73310E-02 Markov E=    -120.921830259533     t=     1495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24499 E=    -119.918456076667     steps=  111 RMS= 0.70104E-02 Markov E=    -120.921830259533     t=     1495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24500 E=    -120.240695528586     steps=  164 RMS= 0.63489E-02 Markov E=    -120.921830259533     t=     1495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24501 E=    -119.670114526095     steps=   77 RMS= 0.77574E-02 Markov E=    -120.921830259533     t=     1495.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24502 E=    -120.861687412222     steps=   66 RMS= 0.72734E-02 Markov E=    -120.921830259533     t=     1495.4
guidesymopt> initial guidesym value for identity orientation=    -20.48813301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05547825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25621960     iterations=    12 aa     0.314513       -0.801339       -0.811260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05547825     iterations=    16 aa     -1.25911        0.634362        -2.33967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03379262     iterations=    10 aa     0.878901        -1.85871       -0.647205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23927777     iterations=     9 aa      1.21923        -2.18244         1.16921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53657456     iterations=    10 aa    -0.486704       -0.538216        -1.23424    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25621960     iterations=    13 aa     0.364121       -0.771992       -0.686186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03379262     iterations=    14 aa    -0.231409         1.23247        -1.34677    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25621960     iterations=    18 aa     -2.26499        -1.50791         1.17935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64731358     iterations=    20 aa     0.309995         1.70388         2.04200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05547825     iterations=    13 aa    -0.305030        -1.04530        0.759728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05547825     iterations=    12 aa     0.949155         1.86730        0.285077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05547825     iterations=    10 aa      2.03009        0.701780       -0.639295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07738415     iterations=     8 aa    -0.977744        0.326827        0.956518    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05547825     iterations=    15 aa     -1.46341         2.04839         1.42995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68522620     iterations=     8 aa     0.944722         1.38002       -0.726353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70762567     iterations=    12 aa      1.92881        -2.46276        -1.09552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68522620     iterations=     7 aa      1.90279        0.499633        -1.73367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64731358     iterations=    14 aa     0.763369         1.34712         1.53754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68522620     iterations=    12 aa    -0.696593        -1.37821       -0.546285    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25621960     iterations=    16 aa     -2.32684        -1.32626         1.14019    
guidesymopt> BEST orientation guidesym value     -21.25621960     for aa     0.3641205436       -0.7719919590       -0.6861860885     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8616874     RMS=    0.7273396541E-02
guidesymcheck> mean and sd:         0.4074396927        0.2814638379 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4318341451        0.3237779861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5187887131        2.0601082012       -3.7582157719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24503 E=    -119.798763942037     steps=   72 RMS= 0.67410E-02 Markov E=    -120.861687412222     t=     1495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24504 E=    -120.246348685054     steps=   96 RMS= 0.71943E-02 Markov E=    -120.861687412222     t=     1495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24505 E=    -120.871870164530     steps=   92 RMS= 0.65663E-02 Markov E=    -120.861687412222     t=     1495.6
guidesymopt> initial guidesym value for identity orientation=    -20.51678905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89585217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68283877     iterations=    14 aa     0.311586E-01     1.64540        0.110577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58095639     iterations=    10 aa    -0.294654       -0.344334        -2.81877    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12135157     iterations=    12 aa      2.36660        0.666753         1.20536    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15147286     iterations=    12 aa      1.04237        -2.23986         1.10197    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15147286     iterations=    13 aa      1.14298       -0.284545        -2.14273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66056645     iterations=    14 aa     0.930407E-01     2.63162        -2.08408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61119799     iterations=     6 aa    -0.447158        -1.20941         1.34506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66056645     iterations=     9 aa     0.717356        -1.57430        -2.06355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68412455     iterations=    12 aa    -0.821484E-01    0.843104E-01    0.336774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58095639     iterations=    18 aa     -2.79525        -1.09456        0.449485    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15147286     iterations=    10 aa    -0.638976         1.00395         2.18701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12135157     iterations=    17 aa     0.385095        -2.18234       -0.610430    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15147286     iterations=    12 aa     0.845127        -2.27874         1.03317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48786226     iterations=    15 aa     0.513963        0.472188        -1.33503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68412455     iterations=    21 aa    -0.359999E-01    0.113305       -0.591698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68283877     iterations=    14 aa     -1.48708         1.15484         1.47334    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29163674     iterations=     7 aa    -0.685976       -0.966840        -2.62709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85101555     iterations=    10 aa     0.384479        -1.30437       -0.610946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97724874     iterations=    37 aa     -1.09253       -0.308555        -1.04288    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29163674     iterations=    19 aa    -0.696446         2.25356       -0.516059    
guidesymopt> BEST orientation guidesym value     -21.29163674     for aa    -0.6964459473         2.253555785       -0.5160593156     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8718702     RMS=    0.6566349483E-02
guidesymcheck> mean and sd:         0.4222845834        0.3124759933 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4034998042        0.2793805729 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24506 E=    -120.649159657580     steps=   81 RMS= 0.59422E-02 Markov E=    -120.871870164530     t=     1495.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24507 E=    -120.774042746177     steps=   67 RMS= 0.73214E-02 Markov E=    -120.871870164530     t=     1495.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24508 E=    -119.961703507770     steps=  114 RMS= 0.71564E-02 Markov E=    -120.871870164530     t=     1495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24509 E=    -120.273819727718     steps=   64 RMS= 0.64757E-02 Markov E=    -120.871870164530     t=     1495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24510 E=    -120.872245403646     steps=  114 RMS= 0.74491E-02 Markov E=    -120.871870164530     t=     1495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24511 E=    -120.178644965857     steps=   88 RMS= 0.69327E-02 Markov E=    -120.872245403646     t=     1495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24512 E=    -118.929926714075     steps=   91 RMS= 0.70358E-02 Markov E=    -120.872245403646     t=     1496.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24513 E=    -120.113356530552     steps=   82 RMS= 0.70110E-02 Markov E=    -120.872245403646     t=     1496.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24514 E=    -120.872236013816     steps=   55 RMS= 0.60915E-02 Markov E=    -120.872245403646     t=     1496.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24515 E=    -120.871905929534     steps=   64 RMS= 0.72163E-02 Markov E=    -120.872236013816     t=     1496.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24516 E=    -120.882460138826     steps=   67 RMS= 0.62157E-02 Markov E=    -120.871905929534     t=     1496.1
guidesymopt> initial guidesym value for identity orientation=    -20.52056933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96090672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55351937     iterations=     9 aa     0.312893       -0.154114         2.36005    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12858902     iterations=    19 aa    -0.743148        -2.09704        0.331522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55351937     iterations=     9 aa     0.172975       -0.240293         1.39055    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12858902     iterations=    17 aa     0.341372E-02    0.998803         1.17267    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30011830     iterations=    10 aa     -2.45552       -0.201460        0.819808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46953339     iterations=     7 aa     0.787638        -1.95044         1.91450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57679355     iterations=     7 aa     -1.60836         2.31858       -0.447069E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83742883     iterations=    15 aa      1.28585        0.256228        -1.35612    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30011830     iterations=    16 aa    -0.313623       -0.977833        -2.07679    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30011830     iterations=    16 aa     0.942130        0.110273         1.64650    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57679355     iterations=     8 aa     -2.89775       -0.593421        0.419638    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08466126     iterations=    15 aa     -2.17969       -0.259950       -0.556751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01373799     iterations=     9 aa      2.09219        0.491191         1.05225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82767833     iterations=    11 aa     0.761348        -1.10116       -0.692514E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43013279     iterations=    10 aa    -0.675164         1.37837       -0.468595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62018761     iterations=     8 aa      1.02081         1.78194        0.806762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55351937     iterations=    16 aa     -1.52105         2.48257        0.233866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01373799     iterations=    18 aa      2.08300        0.135458        0.857476    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.30011830     iterations=    28 aa    -0.591727         2.29753       -0.554929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82767833     iterations=     9 aa     0.821530        -1.05666        0.253707E-01
guidesymopt> BEST orientation guidesym value     -21.30011830     for aa     0.9421296937        0.1102727494         1.646495717     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8824601     RMS=    0.6215701231E-02
guidesymcheck> mean and sd:         0.4019609895        0.2731628841 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4273464616        0.3149168304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4485058131        1.9921763621       -3.7391035969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24517 E=    -119.987574344023     steps=   72 RMS= 0.72847E-02 Markov E=    -120.882460138826     t=     1496.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24518 E=    -120.274206833132     steps=   70 RMS= 0.74466E-02 Markov E=    -120.882460138826     t=     1496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24519 E=    -119.275084700092     steps=   95 RMS= 0.74568E-02 Markov E=    -120.882460138826     t=     1496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24520 E=    -118.284151829227     steps=  160 RMS= 0.71347E-02 Markov E=    -120.882460138826     t=     1496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24521 E=    -118.576625782507     steps=  156 RMS= 0.72466E-02 Markov E=    -120.882460138826     t=     1496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24522 E=    -120.885838699041     steps=   60 RMS= 0.68404E-02 Markov E=    -120.882460138826     t=     1496.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.47781924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97065401    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13778600     iterations=    22 aa     -1.92548         2.31313        -1.48505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05517264     iterations=     9 aa      1.05325       -0.529190E-01     1.71460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01767330     iterations=    11 aa      1.03758        0.526735E-01   -0.969254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01767330     iterations=    13 aa     0.962775       -0.928499        -2.40495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01767330     iterations=     6 aa     -1.83591        -1.11455       -0.417036E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49386773     iterations=     9 aa     -1.12628        -1.06240        -1.85222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97065401     iterations=    14 aa     -1.26113        0.483362        -2.16009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01767330     iterations=    15 aa     0.208535        -2.41357         1.15636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64249732     iterations=    10 aa     0.300139       -0.684964         2.47308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70649024     iterations=    14 aa    -0.326552        -1.66922       -0.381184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05517264     iterations=    12 aa    -0.421341       -0.988864        -1.82231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62863373     iterations=     8 aa      1.97448        0.212019       -0.417590    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56066573     iterations=    11 aa     0.226837       -0.227175        0.172143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97065401     iterations=    12 aa      1.85776        0.998408       -0.443016    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15383990     iterations=    14 aa      1.45323         2.74836         1.58418    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26746744     iterations=    13 aa     0.953112        0.314839         2.00743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97065401     iterations=    15 aa      2.02854        -1.81828        -1.60183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60564563     iterations=    10 aa     -1.36279       -0.169922E-01    0.291271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64249732     iterations=    13 aa      2.41559        0.953941       -0.242114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15383990     iterations=     7 aa    -0.888820        0.497856        0.630396    
guidesymopt> BEST orientation guidesym value     -21.26746744     for aa     0.9531121773        0.3148386189         2.007429481     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8858387     RMS=    0.6840377792E-02
guidesymcheck> mean and sd:         0.4041931064        0.2757180521 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4353252149        0.3276603498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5481808919        2.0381835752       -3.7466339337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24523 E=    -119.499458371512     steps=  124 RMS= 0.69743E-02 Markov E=    -120.885838699041     t=     1496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24524 E=    -120.492088503047     steps=   88 RMS= 0.78202E-02 Markov E=    -120.885838699041     t=     1496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24525 E=    -120.307913497612     steps=   70 RMS= 0.61038E-02 Markov E=    -120.885838699041     t=     1496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24526 E=    -120.257585973300     steps=   95 RMS= 0.78198E-02 Markov E=    -120.885838699041     t=     1496.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24527 E=    -120.088646044197     steps=  135 RMS= 0.75729E-02 Markov E=    -120.885838699041     t=     1496.9
guidesymopt> initial guidesym value for identity orientation=    -20.31501454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82302415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60655852     iterations=    12 aa    -0.971488        0.176057        -1.83397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62896253     iterations=    19 aa      2.00765        -1.62339        -1.11923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28536954     iterations=     8 aa     0.392022        -2.77347       -0.421556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63765458     iterations=    12 aa      1.20149        0.294929         2.21716    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82302415     iterations=    14 aa     -1.07855       -0.369817         2.11398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78272906     iterations=     7 aa     0.143386         1.11123         1.50872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36019575     iterations=    13 aa    -0.163854        0.555131       -0.229316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26776923     iterations=    13 aa     0.371408        0.800879         2.53696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77911774     iterations=    14 aa    -0.868112        0.614889E-01    0.976794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60655852     iterations=     9 aa      2.17696        0.855667       -0.437723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74442855     iterations=     9 aa     -1.42453        -1.74711        0.821843E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62238086     iterations=     9 aa     0.741326       -0.768483       -0.285647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39719641     iterations=     8 aa     0.143509         1.52691       -0.528342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26184424     iterations=     9 aa     0.554835        -2.08249        -2.02227    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94523453     iterations=    16 aa     -2.14109        -1.70874         1.26385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26776923     iterations=     7 aa     0.333037       -0.671443        -1.76004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43491218     iterations=     8 aa     -1.49876       -0.625399       -0.945072    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94523453     iterations=     5 aa     0.993264        0.234457         1.81829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62896253     iterations=    13 aa     0.271419        -1.13425         2.39959    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94523453     iterations=    17 aa    -0.978789         2.08234       -0.400253    
guidesymopt> BEST orientation guidesym value     -20.94523453     for aa     -2.141088978        -1.708744232         1.263850212     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0886460     RMS=    0.7572869184E-02
guidesymcheck> mean and sd:         0.4787684367        0.4560921101 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.8487709116        2.8487709116       -3.9067704976
guidesymcheck> mean and sd:         0.4443714531        0.3369048214 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.5104028403        2.4160455765       -3.1201293351
      53        1.5276368859        4.3764077975       -3.9067704976
guidesymcheck> suggest replacing atom       53 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24528 E=     -119.9336744794 steps=  113 RMS= 0.51839E-02                               t=     1497.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24529 E=     -119.1884759364 steps=   56 RMS= 0.71422E-02                               t=     1497.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24530 E=    -119.045050567017     steps=  119 RMS= 0.63183E-02 Markov E=    -120.088646044197     t=     1497.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24531 E=    -120.097335449609     steps=   97 RMS= 0.72594E-02 Markov E=    -120.088646044197     t=     1497.1
guidesymopt> initial guidesym value for identity orientation=    -20.01363019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82033805    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95392100     iterations=    13 aa     -2.36246        0.397537        0.590883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04031451     iterations=    12 aa    -0.441920        -3.11500        0.153753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17688482     iterations=     9 aa     -1.61542       -0.602085        0.384451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91035845     iterations=     8 aa     -1.47301        -1.67959         1.01498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50898517     iterations=    15 aa      2.30162       -0.298062        0.797562    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95392100     iterations=    13 aa    -0.542541       -0.960288        -2.44336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28550679     iterations=    12 aa     -2.00028         2.61361        0.119426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82033805     iterations=    25 aa      1.08016       -0.441712        -1.77954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82033805     iterations=    19 aa    -0.403332        -2.25386        0.894898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47020668     iterations=    13 aa    -0.520744         1.17549       -0.940889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28550679     iterations=    19 aa    -0.178035       -0.430409E-01     1.41593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48097678     iterations=    18 aa    -0.998294         1.14668        -2.38834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48097678     iterations=    11 aa      1.90164        0.710881       -0.221491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48944449     iterations=     8 aa    -0.501512       -0.823875        0.228733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48944449     iterations=     8 aa      2.39702       -0.198893        -1.04460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48097678     iterations=    12 aa      1.17855         1.69707        0.540102    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95392100     iterations=    11 aa    -0.645832         2.28898       -0.525277    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95392100     iterations=     7 aa     0.259197       -0.817461       -0.936302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28550679     iterations=    12 aa    -0.161881        0.488822E-01    0.357743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17688482     iterations=    12 aa     -1.71045       -0.205408E-01   -0.127494    
guidesymopt> BEST orientation guidesym value     -20.95392100     for aa    -0.6458318812         2.288983976       -0.5252768282     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0973354     RMS=    0.7259383216E-02
guidesymcheck> mean and sd:         0.4186318465        0.3648537045 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.7825504108        1.7825504108       -3.7160413339
      24        1.8502912386        1.8502912386       -3.6898637728
guidesymcheck> suggest replacing atom       24 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24532 E=     -118.7872199130 steps=   51 RMS= 0.65098E-02                               t=     1497.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24533 E=     -119.6621550639 steps=   90 RMS= 0.66140E-02                               t=     1497.2
guidesymcheck> mean and sd:         0.4352032344        0.3528780909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5234125243        3.3059629351       -2.4158233576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24534 E=    -119.402023493361     steps=  100 RMS= 0.73985E-02 Markov E=    -120.097335449609     t=     1497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24535 E=    -118.980878352419     steps=   96 RMS= 0.60491E-02 Markov E=    -120.097335449609     t=     1497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24536 E=    -119.091970598532     steps=  143 RMS= 0.65836E-02 Markov E=    -120.097335449609     t=     1497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24537 E=    -119.698059328077     steps=  110 RMS= 0.68409E-02 Markov E=    -120.097335449609     t=     1497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24538 E=    -119.876735574507     steps=  127 RMS= 0.52888E-02 Markov E=    -120.097335449609     t=     1497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24539 E=    -119.073813085557     steps=   76 RMS= 0.67128E-02 Markov E=    -120.097335449609     t=     1497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24540 E=    -120.980704973159     steps=  160 RMS= 0.71606E-02 Markov E=    -120.097335449609     t=     1497.7
guidesymopt> initial guidesym value for identity orientation=    -20.11904482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01066801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95527043     iterations=     9 aa     -2.37388        -1.03371         1.10575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27341304     iterations=    10 aa    -0.650760         1.91220        -1.15286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36381604     iterations=    10 aa     -1.29516        0.212067         2.21677    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11034144     iterations=    10 aa     -1.00488       -0.808547         2.21710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88720740     iterations=    18 aa     -1.15713        0.138783        -1.45375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37371414     iterations=     7 aa    -0.742457E-01   -0.163035         1.11057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01066801     iterations=    14 aa     0.188708         1.07267         1.46446    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11034144     iterations=     9 aa     0.182435         1.23298        -2.07212    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58539339     iterations=    10 aa     -2.05877       -0.437120         1.44539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88720740     iterations=    12 aa     -1.12746       -0.239095E-01    -1.20508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95527043     iterations=    12 aa     0.501182       -0.714250       -0.366210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88720740     iterations=    16 aa    -0.560372       -0.910999        0.595442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01066801     iterations=    10 aa     0.299266         1.01718         1.26319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34298648     iterations=     8 aa     -1.38617         1.63409         1.57147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50444867     iterations=     7 aa      1.38263         1.04441        -1.51401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55702462     iterations=     5 aa     -1.06269       -0.787531        0.162151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79748520     iterations=     8 aa      1.27669        0.813089E-01     2.28174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01066801     iterations=    11 aa      2.13827        -2.04887         1.54969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01066801     iterations=    19 aa    -0.217960         1.20083         2.08724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36381604     iterations=    16 aa    -0.792696        0.751029         1.17672    
guidesymopt> BEST orientation guidesym value     -21.11034144     for aa     -1.004883024       -0.8085474181         2.217104277     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9807050     RMS=    0.7160644743E-02
guidesymcheck> mean and sd:         0.4544199302        0.3907987760 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.9203399437        1.9203399437       -3.6464206482
guidesymcheck> mean and sd:         0.4041305998        0.3116731401 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.3439855960        2.6858586411       -3.8390373362
      47        1.5713480718        3.4916880155       -3.6464206482
guidesymcheck> suggest replacing atom       47 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24541 E=     -119.0635990416 steps=   66 RMS= 0.79153E-02                               t=     1497.8
guidesymcheck> suggest replacing atom       61 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24542 E=     -119.8464046236 steps=  130 RMS= 0.68178E-02                               t=     1497.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24543 E=    -119.944408662522     steps=   75 RMS= 0.66607E-02 Markov E=    -120.980704973159     t=     1497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24544 E=    -120.981508180379     steps=  106 RMS= 0.58545E-02 Markov E=    -120.980704973159     t=     1497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24545 E=    -119.412192751354     steps=   88 RMS= 0.65377E-02 Markov E=    -120.981508180379     t=     1498.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24546 E=    -120.205766944857     steps=   67 RMS= 0.71948E-02 Markov E=    -120.981508180379     t=     1498.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24547 E=    -120.900657375126     steps=   67 RMS= 0.74200E-02 Markov E=    -120.981508180379     t=     1498.1
guidesymopt> initial guidesym value for identity orientation=    -20.08841804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61840062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26042951     iterations=     8 aa    -0.178072        0.510521E-01    -1.27026    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69196768     iterations=    18 aa     0.433981         2.19485       -0.641739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46873984     iterations=     8 aa     0.843677E-01    -1.61731         1.63668    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36322158     iterations=    12 aa    -0.675195        -1.52524        -1.84503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58130754     iterations=     9 aa    -0.777842       -0.732111        0.494911    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01589743     iterations=    10 aa     -2.40121        0.528183       -0.960971    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38803242     iterations=    10 aa      1.60783        -1.45037         1.51433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69196768     iterations=     7 aa    -0.409670       -0.992074        -1.39690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41491297     iterations=     9 aa    -0.934677        -1.45821       -0.629636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39347434     iterations=     8 aa    -0.735552        -1.32031         1.35848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66376107     iterations=     8 aa      1.79615        -2.21171        -1.55392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95057205     iterations=    18 aa    -0.771973        -2.40214        -1.36359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61840062     iterations=     8 aa     -1.14069         1.93995       -0.405370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36322158     iterations=    21 aa     -1.99276       -0.744991         1.63239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36322158     iterations=     9 aa    -0.465806         1.75427       -0.669701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95057205     iterations=    14 aa    -0.602080        -2.40616        -1.31207    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21605741     iterations=     9 aa     -2.95444        0.782720E-01     1.31690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23727108     iterations=    10 aa     -1.25010         1.15452       -0.707853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95057205     iterations=    10 aa     0.330256        -2.25548       -0.948721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32444207     iterations=    10 aa      1.23214        0.974989        -1.98719    
guidesymopt> BEST orientation guidesym value     -21.01589743     for aa     -2.401214125        0.5281826001       -0.9609714151     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9006574     RMS=    0.7420034932E-02
guidesymcheck> mean and sd:         0.4305699004        0.3368722778 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8709401040        1.8709401040       -3.7891569187
guidesymcheck> mean and sd:         0.4579653487        0.4029572222 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.9088271228        2.2917949013       -3.7296567965
      23        2.1147359272        2.4246213863       -3.3804721789
guidesymcheck> suggest replacing atom       23 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24548 E=     -121.0973314865 steps=   81 RMS= 0.52406E-02                               t=     1498.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24549 E=     -120.2963571192 steps=   81 RMS= 0.68274E-02                               t=     1498.2
guidesymcheck> new minimum improves the energy from     -120.9006574     to     -121.0973315    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24550 E=    -120.405756304861     steps=   63 RMS= 0.60957E-02 Markov E=    -121.097331486505     t=     1498.2
guidesymopt> initial guidesym value for identity orientation=    -20.13801318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42391530    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80141210     iterations=    19 aa    -0.906199       -0.499617       -0.461360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22134731     iterations=    18 aa     -2.24066        -1.72354       -0.800273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45832533     iterations=     9 aa      1.22997       -0.482696        0.869420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29465474     iterations=    10 aa     -2.96330         1.09064        0.198237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27744436     iterations=    13 aa      1.75278        0.414809        0.761435    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81042395     iterations=    10 aa     0.954808        0.957694E-01     1.60584    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81042395     iterations=     8 aa    -0.547291       -0.993802        -2.42040    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81042395     iterations=     6 aa     -1.54205         1.69512       -0.742922E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42391530     iterations=     7 aa     0.541712         1.16375       -0.165766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66167675     iterations=    13 aa     -1.01821       -0.746738        -2.32998    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81042395     iterations=    17 aa    -0.457955       -0.998056        -2.29126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42151572     iterations=    15 aa     0.448788        -1.60130         1.98153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83038311     iterations=    10 aa     0.593131         1.02787        -2.12858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42391530     iterations=     9 aa     -1.00922         1.13771         1.78314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81042395     iterations=     9 aa     0.910311       -0.850284E-01     1.24930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81042395     iterations=     8 aa     0.862449E-02   -0.943808        -1.49464    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83038311     iterations=     9 aa    -0.847992        0.479844        0.750262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61491422     iterations=    12 aa     0.394010         2.21473         1.00816    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13015055     iterations=     8 aa     0.759880        0.566441       -0.428263E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16917640     iterations=    19 aa      1.37577       -0.904534E-01    0.472088    
guidesymopt> BEST orientation guidesym value     -21.13015055     for aa     0.7598801211        0.5664413281       -0.4282630027E-02 acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0973315     RMS=    0.6095667215E-02
guidesymcheck> mean and sd:         0.4623574350        0.4232919886 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7427285419        1.7427285419       -3.4794046623
guidesymcheck> mean and sd:         0.4366064891        0.4109490026 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9236842459        3.6664127878       -3.4794046623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24551 E=    -119.770167699225     steps=  105 RMS= 0.78760E-02 Markov E=    -121.097331486505     t=     1498.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24552 E=    -120.890022055336     steps=   84 RMS= 0.59491E-02 Markov E=    -121.097331486505     t=     1498.3
guidesymopt> initial guidesym value for identity orientation=    -20.04863548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91301071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73677406     iterations=    18 aa    -0.443713       -0.938202        0.654574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82128366     iterations=     9 aa     0.474019         1.23788        -2.40361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82128366     iterations=     8 aa     0.816608E-02     1.15207        -1.78791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91301071     iterations=    10 aa    -0.566292       -0.974679        -2.40760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29035188     iterations=    15 aa     -2.45243         1.36756       -0.625083    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91301071     iterations=    10 aa    -0.348159       -0.982837        -2.07664    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30767509     iterations=    19 aa    -0.854617        -1.31093        -2.14816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40427081     iterations=     9 aa     0.258614         1.47195       -0.261677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79128960     iterations=    12 aa     -1.28368         1.54274        -1.47519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73677406     iterations=    14 aa     0.234319        -1.16868         1.79773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82128366     iterations=     9 aa     -1.06533       -0.416361         1.74800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58997897     iterations=    11 aa     0.172814       -0.733212         1.69390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82128366     iterations=    10 aa      1.37110        -1.68880       -0.342763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28322216     iterations=    10 aa     0.602495         2.80327       -0.723595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82128366     iterations=     9 aa     0.529925        -2.22154       -0.832535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74565711     iterations=    15 aa      2.40781        0.357134         1.00198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40427081     iterations=    18 aa      1.84424        0.471828        -1.99537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40427081     iterations=    14 aa     0.969373         1.24758        -1.03592    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99655603     iterations=     7 aa     -1.85191         1.92555        -1.36374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68817955     iterations=     8 aa     -1.60906        -1.41372       -0.244919    
guidesymopt> BEST orientation guidesym value     -20.99655603     for aa     -1.851914735         1.925552085        -1.363740252     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8900221     RMS=    0.5949105517E-02
guidesymcheck> mean and sd:         0.4494936754        0.4056526491 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8196371677        1.8196371677       -3.5698499122
guidesymcheck> mean and sd:         0.4662402533        0.3920595422 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24553 E=    -120.095669843673     steps=   55 RMS= 0.69651E-02 Markov E=    -120.890022055336     t=     1498.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24554 E=    -120.214180119526     steps=   81 RMS= 0.78964E-02 Markov E=    -120.890022055336     t=     1498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24555 E=    -119.618120143594     steps=   85 RMS= 0.60680E-02 Markov E=    -120.890022055336     t=     1498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24556 E=    -121.096639234654     steps=   66 RMS= 0.74369E-02 Markov E=    -120.890022055336     t=     1498.6
guidesymopt> initial guidesym value for identity orientation=    -20.22218061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45134198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93443822     iterations=    10 aa      2.22111        0.269485E-01    0.701477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70620252     iterations=     6 aa      1.05229       -0.319827         1.68257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93443822     iterations=    13 aa      2.12959         1.15312         1.18518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89458247     iterations=     9 aa      1.27619        0.618861        0.437763    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93443822     iterations=    20 aa    -0.790131        0.624684       -0.128283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42075012     iterations=     5 aa     0.462445        0.898657E-01   -0.517400    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93443822     iterations=     9 aa     -1.03907        0.112087        0.895712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88789384     iterations=    26 aa    -0.817675       -0.611042       -0.210316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88789384     iterations=    23 aa      1.10704         1.83088        0.318574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59853504     iterations=    10 aa     0.622974       -0.222446         1.40591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54807996     iterations=    21 aa    -0.306106        -1.38979        -1.53189    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93443822     iterations=    11 aa     0.264323         1.23267        -2.12016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45134198     iterations=    14 aa     0.982848        0.892196       -0.866715    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93443822     iterations=     8 aa     -1.00383       -0.879494         2.34743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89458247     iterations=    17 aa     0.727650        -1.68871        -2.12164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54807996     iterations=    10 aa    -0.137666        -1.37407        -1.33915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91528875     iterations=    13 aa      1.53738        -1.58405        0.371401E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21081098     iterations=    10 aa     -1.08728        -1.63694         1.81810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59853504     iterations=     7 aa    -0.911566E-01   -0.642270        -1.24182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44270777     iterations=    12 aa    -0.978027E-01   -0.648959        -2.27544    
guidesymopt> BEST orientation guidesym value     -20.93443822     for aa     -1.039065387        0.1120874348        0.8957124438     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0966392     RMS=    0.7436936513E-02
guidesymcheck> mean and sd:         0.4580300358        0.3382928596 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5523027872        1.5523027872       -3.5841106914
guidesymcheck> mean and sd:         0.4279499544        0.3209077595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4848242571        3.0371270443       -3.5841106914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24557 E=    -119.298784724281     steps=  105 RMS= 0.74685E-02 Markov E=    -121.096639234654     t=     1498.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24558 E=    -120.003515202490     steps=  130 RMS= 0.77925E-02 Markov E=    -121.096639234654     t=     1498.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24559 E=    -119.779086753509     steps=  136 RMS= 0.77725E-02 Markov E=    -121.096639234654     t=     1498.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24560 E=    -120.201184992883     steps=   78 RMS= 0.79225E-02 Markov E=    -121.096639234654     t=     1498.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24561 E=    -118.872809131215     steps=   81 RMS= 0.72851E-02 Markov E=    -121.096639234654     t=     1498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24562 E=    -120.764787728953     steps=   68 RMS= 0.62278E-02 Markov E=    -121.096639234654     t=     1498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24563 E=    -120.449092844793     steps=   90 RMS= 0.67092E-02 Markov E=    -121.096639234654     t=     1499.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24564 E=    -120.226371952165     steps=   84 RMS= 0.79347E-02 Markov E=    -121.096639234654     t=     1499.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24565 E=    -120.231042889372     steps=  106 RMS= 0.60954E-02 Markov E=    -121.096639234654     t=     1499.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24566 E=    -121.096812382956     steps=   99 RMS= 0.79748E-02 Markov E=    -121.096639234654     t=     1499.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24567 E=    -121.038108458955     steps=   94 RMS= 0.57101E-02 Markov E=    -121.096812382956     t=     1499.2
guidesymopt> initial guidesym value for identity orientation=    -20.29365651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07808304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42888101     iterations=    10 aa     0.473426E-01    0.553637         1.98706    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24229266     iterations=    13 aa     0.611159        -1.57634        -3.11927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62251301     iterations=    19 aa     -1.75279       -0.819013        -1.68117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60937150     iterations=     8 aa      1.70854       -0.327487        -2.33839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40350693     iterations=     9 aa      1.01938         1.94715         1.77594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81646463     iterations=     7 aa    -0.374891       -0.978910        -1.32772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19686764     iterations=    16 aa    -0.897967        -1.12500         2.61227    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24229266     iterations=    17 aa     -2.02473       -0.811451       -0.249964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05906030     iterations=     9 aa     -1.11073       -0.241510         1.94892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95053314     iterations=    14 aa     -2.08896       -0.745403       -0.652254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97308223     iterations=    14 aa      1.72470        -2.22442        -1.57928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.19686764     iterations=     8 aa     -1.02588       -0.759165         2.18403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05906030     iterations=    13 aa      2.29540       -0.305958        0.782701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19686764     iterations=    15 aa      1.96685       -0.854886        0.202489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07808304     iterations=    14 aa     -2.40960        0.490638E-01    0.753122    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24229266     iterations=    11 aa     0.358284        -2.43973         1.16931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97308223     iterations=    21 aa      2.27870       -0.316924        -1.00312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47350268     iterations=     8 aa     0.119030        0.543659       -0.515995E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37446494     iterations=     8 aa     0.912960        -1.44689         1.40667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62641054     iterations=    10 aa      1.29644        -1.60248         2.66917    
guidesymopt> BEST orientation guidesym value     -21.24229266     for aa     -2.024731738       -0.8114512137       -0.2499640838     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0381085     RMS=    0.5710063744E-02
guidesymcheck> mean and sd:         0.4309811952        0.4017123785 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0190131623        2.0190131623       -3.5629421160
guidesymcheck> mean and sd:         0.4513098142        0.4175505554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7555585741        2.3799244284       -3.6153594348
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24568 E=    -120.990075420910     steps=   86 RMS= 0.74063E-02 Markov E=    -121.038108458955     t=     1499.3
guidesymopt> initial guidesym value for identity orientation=    -20.25175479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90493211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78170281     iterations=     7 aa     0.759550        -1.63482        -2.06444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38307510     iterations=    13 aa      1.72009        0.793293        0.824031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78170281     iterations=     9 aa     0.905695         1.22570         1.24922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82872357     iterations=    20 aa     0.611765         2.10548        0.594956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59551563     iterations=     6 aa    -0.990518        -1.59735       -0.265700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85581126     iterations=     8 aa      2.17576       -0.647728        0.643994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82190013     iterations=    15 aa     0.921373E-01     2.36566        0.665904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44461220     iterations=    11 aa      1.89055        0.461949       -0.164389    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04928046     iterations=    12 aa     -1.06202        -1.98986        0.536667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85581126     iterations=    10 aa    -0.135774        0.988132        -1.03115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44422233     iterations=    19 aa    -0.769539E-01    0.489587        0.290449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90493211     iterations=    13 aa     0.870210       -0.240020        0.914430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90493211     iterations=    13 aa    -0.256149         2.36952       -0.716383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39016781     iterations=     8 aa     -2.99994        -1.17311        0.108062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22425816     iterations=    11 aa     -1.94611         1.03453         1.17999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38307510     iterations=     8 aa      1.51998         1.28364         1.17857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17942414     iterations=     8 aa      1.61392        -1.36902         2.16320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44422233     iterations=    14 aa     -1.30735        -2.35345       -0.334043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04928046     iterations=    12 aa      1.02013       -0.275539        -1.57242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24719103     iterations=    12 aa     0.875859E-01   -0.848297        0.359492    
guidesymopt> BEST orientation guidesym value     -21.04928046     for aa      1.020128834       -0.2755391647        -1.572423226     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9900754     RMS=    0.7406292616E-02
guidesymcheck> mean and sd:         0.4523147404        0.4061894594 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.7214492478        1.7214492478       -3.7658204760
      47        1.8204619942        1.8204619942       -3.6881224762
guidesymcheck> suggest replacing atom       47 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24569 E=     -120.1421786103 steps=   97 RMS= 0.67613E-02                               t=     1499.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24570 E=     -120.9912443359 steps=   31 RMS= 0.53520E-02                               t=     1499.4
guidesymcheck> mean and sd:         0.4510809850        0.4134987044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.2583178984        3.9797671462       -3.7600342073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24571 E=    -119.859766813672     steps=   89 RMS= 0.69470E-02 Markov E=    -120.990075420910     t=     1499.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24572 E=    -119.813739553071     steps=   99 RMS= 0.74984E-02 Markov E=    -120.990075420910     t=     1499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24573 E=    -120.990849658490     steps=   60 RMS= 0.75869E-02 Markov E=    -120.990075420910     t=     1499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24574 E=    -119.997777169084     steps=   74 RMS= 0.70315E-02 Markov E=    -120.990849658490     t=     1499.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24575 E=    -120.009254102241     steps=  132 RMS= 0.54698E-02 Markov E=    -120.990849658490     t=     1499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24576 E=    -120.678776206179     steps=   86 RMS= 0.53345E-02 Markov E=    -120.990849658490     t=     1499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24577 E=    -120.814113860974     steps=   70 RMS= 0.47009E-02 Markov E=    -120.990849658490     t=     1499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24578 E=    -119.462551601306     steps=   96 RMS= 0.75522E-02 Markov E=    -120.990849658490     t=     1499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24579 E=    -120.494147585820     steps=  109 RMS= 0.74469E-02 Markov E=    -120.990849658490     t=     1499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24580 E=    -120.544961349790     steps=  123 RMS= 0.78086E-02 Markov E=    -120.990849658490     t=     1499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24581 E=    -119.372576025174     steps=   77 RMS= 0.79691E-02 Markov E=    -120.990849658490     t=     1500.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24582 E=    -120.638736173269     steps=   52 RMS= 0.75552E-02 Markov E=    -120.990849658490     t=     1500.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24583 E=    -119.717080905586     steps=  104 RMS= 0.76029E-02 Markov E=    -120.990849658490     t=     1500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24584 E=    -119.895267911171     steps=  119 RMS= 0.74644E-02 Markov E=    -120.990849658490     t=     1500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24585 E=    -120.672471307725     steps=   91 RMS= 0.54629E-02 Markov E=    -120.990849658490     t=     1500.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24586 E=    -120.521396193377     steps=  175 RMS= 0.54450E-02 Markov E=    -120.990849658490     t=     1500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24587 E=    -119.247031315049     steps=   80 RMS= 0.63857E-02 Markov E=    -120.990849658490     t=     1500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24588 E=    -120.936240071969     steps=   66 RMS= 0.77797E-02 Markov E=    -120.990849658490     t=     1500.4
guidesymopt> initial guidesym value for identity orientation=    -20.43028322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12925526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52014878     iterations=    17 aa     -2.68530         1.64302        0.127360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64084078     iterations=     9 aa     -1.32834         1.08625         1.38476    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16342528     iterations=    11 aa    -0.263308        -2.34620        0.904766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05229171     iterations=     8 aa      1.20685         1.80246        0.220128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52014878     iterations=    11 aa    -0.101494        0.709820E-01    -3.03849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87871133     iterations=    12 aa      1.13874        -2.16970         1.21064    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16342528     iterations=    17 aa     -1.92686         1.80951        -1.32443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52014878     iterations=     9 aa      3.04856        0.450052       -0.867515E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16342528     iterations=     8 aa     -1.41083        -1.70323        0.297987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64084078     iterations=     9 aa      1.94654        0.413169        -2.01381    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16342528     iterations=    10 aa     0.768189        0.551947        0.193648E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12925526     iterations=    14 aa     0.449144       -0.793274       -0.553429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01864704     iterations=     7 aa     -1.06429       -0.624755         1.99707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12925526     iterations=    23 aa    -0.795629         2.14661       -0.487809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05335257     iterations=     6 aa      2.34320         1.24190         1.32110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76649044     iterations=    19 aa    -0.584500         2.48751       -0.245309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76649044     iterations=     8 aa    -0.585780       -0.577696        -2.56485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64084078     iterations=    12 aa     -1.20921         1.16925         1.26196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66042716     iterations=     7 aa     0.741555        -1.84454        0.986439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64084078     iterations=    13 aa      2.04327       -0.418427         1.97479    
guidesymopt> BEST orientation guidesym value     -21.16342528     for aa    -0.2633078272        -2.346198359        0.9047662915     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9362401     RMS=    0.7779734018E-02
guidesymcheck> mean and sd:         0.4545067460        0.4243620600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.1294584496        2.1294584496       -3.7295342698
guidesymcheck> mean and sd:         0.4457618691        0.4076199738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6699999369        2.4860026464       -3.6761205143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24589 E=    -120.775838838944     steps=   75 RMS= 0.59967E-02 Markov E=    -120.936240071969     t=     1500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24590 E=    -119.836614489188     steps=  103 RMS= 0.79959E-02 Markov E=    -120.936240071969     t=     1500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24591 E=    -120.937435941694     steps=   66 RMS= 0.59370E-02 Markov E=    -120.936240071969     t=     1500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24592 E=    -120.504998193021     steps=   68 RMS= 0.76110E-02 Markov E=    -120.937435941694     t=     1500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24593 E=    -119.337940784972     steps=   88 RMS= 0.61218E-02 Markov E=    -120.937435941694     t=     1500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24594 E=    -120.937668175315     steps=   70 RMS= 0.65825E-02 Markov E=    -120.937435941694     t=     1500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24595 E=    -119.640112535677     steps=   75 RMS= 0.74760E-02 Markov E=    -120.937668175315     t=     1500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24596 E=    -119.744211611658     steps=   96 RMS= 0.78273E-02 Markov E=    -120.937668175315     t=     1500.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24597 E=    -120.705771623892     steps=  144 RMS= 0.74042E-02 Markov E=    -120.937668175315     t=     1500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24598 E=    -119.473901758486     steps=   80 RMS= 0.61730E-02 Markov E=    -120.937668175315     t=     1500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24599 E=    -120.246063758110     steps=   89 RMS= 0.74798E-02 Markov E=    -120.937668175315     t=     1501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24600 E=    -121.060974756320     steps=  117 RMS= 0.75218E-02 Markov E=    -120.937668175315     t=     1501.0
guidesymopt> initial guidesym value for identity orientation=    -20.27764989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40119800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51768115     iterations=    19 aa     -1.23579        0.431186        -1.15922    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06640185     iterations=     7 aa    -0.306487       -0.996084        -2.00729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90686322     iterations=    22 aa     0.520791         1.06808        -2.14174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04619003     iterations=     9 aa    -0.382505         2.37892        -2.02668    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12785789     iterations=    16 aa     -2.13742       -0.544704       -0.366621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60514324     iterations=     9 aa      2.27691       -0.380034         1.97600    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12785789     iterations=    14 aa     0.819409        0.499868       -0.494720E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12785789     iterations=    14 aa     0.195796         1.04741         1.48489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06640185     iterations=    12 aa     0.901376         1.01431         2.95316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60514324     iterations=    11 aa     0.543103         1.33098       -0.496502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06640185     iterations=     9 aa     0.969462        0.856253E-01     1.62758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40119800     iterations=     9 aa     0.188767E-01     3.07575        0.733525E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39114320     iterations=    15 aa    -0.793670E-01    0.440659         1.02335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04619003     iterations=    13 aa      1.12105        -1.14016        -1.55576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43338129     iterations=     7 aa     -2.82962       -0.444436       -0.814360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97489006     iterations=     7 aa     -1.16555        0.526249        -2.17964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61069411     iterations=     7 aa    -0.543446        -1.55763       -0.498770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01620032     iterations=    16 aa    -0.113163         1.12750        -1.62930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31821174     iterations=     9 aa     0.320207        -1.07785        -2.23689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60514324     iterations=    10 aa      2.01409       -0.752773         1.77875    
guidesymopt> BEST orientation guidesym value     -21.12785789     for aa     -2.137417531       -0.5447037094       -0.3666205007     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0609748     RMS=    0.7521845325E-02
guidesymcheck> mean and sd:         0.4532985684        0.4365534742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.5315154723        2.5315154723       -3.6958337787
guidesymcheck> mean and sd:         0.4842029474        0.4655621348 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9488460903        2.6874618680       -3.6615694078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24601 E=    -120.373698601619     steps=  115 RMS= 0.77770E-02 Markov E=    -121.060974756320     t=     1501.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24602 E=    -121.061120266500     steps=   54 RMS= 0.68505E-02 Markov E=    -121.060974756320     t=     1501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24603 E=    -120.343103160281     steps=   83 RMS= 0.76223E-02 Markov E=    -121.061120266500     t=     1501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24604 E=    -121.132182667889     steps=   55 RMS= 0.61910E-02 Markov E=    -121.061120266500     t=     1501.2
guidesymopt> initial guidesym value for identity orientation=    -20.22846146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93215574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42377655     iterations=    19 aa      1.69608       -0.706385       -0.327628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35250915     iterations=     7 aa      1.47794       -0.560695        0.623336    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93215574     iterations=    14 aa    -0.791487       -0.946109        -2.71761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76369723     iterations=     9 aa      1.10847        0.100603        -1.49871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25330615     iterations=    13 aa     0.873656       -0.571242         2.03334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82935417     iterations=    20 aa     0.331989        -2.30675       -0.950690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84105958     iterations=    12 aa     0.851499         1.99591        0.431372    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93215574     iterations=     7 aa     -2.01382         1.12835        0.280621    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42505760     iterations=    15 aa     0.637922        0.756315        -1.72920    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08886961     iterations=    22 aa     0.684577        0.684945        0.407798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42377655     iterations=    14 aa    -0.265002         1.64438        -2.04300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84105958     iterations=    10 aa     0.429042        -1.15401         2.03105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42505760     iterations=     9 aa     0.871527        -2.11480        0.168971    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08886961     iterations=    10 aa     -1.32552        -1.76892        0.409513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88884541     iterations=     7 aa    -0.897063        -1.73296         1.31301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36414496     iterations=    16 aa      2.95491        0.878089       -0.912733E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47786698     iterations=     8 aa      1.09485        -1.78308         2.01553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84105958     iterations=    11 aa      1.59987        -2.49150        -1.58228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37627929     iterations=    11 aa     -1.63894        -1.52101        -1.64846    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08886961     iterations=    10 aa     -1.09952         2.73139        -1.50953    
guidesymopt> BEST orientation guidesym value     -21.08886961     for aa     -1.099524301         2.731394686        -1.509531869     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1321827     RMS=    0.6190958907E-02
guidesymcheck> mean and sd:         0.4403114608        0.4131056875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.3660742761        2.3660742761       -3.6667476211
guidesymcheck> mean and sd:         0.4722610883        0.4529714181 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9897130752        2.6727699014       -3.6678101810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24605 E=    -121.004022396412     steps=   96 RMS= 0.69041E-02 Markov E=    -121.132182667889     t=     1501.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24606 E=    -119.996066503635     steps=   83 RMS= 0.73255E-02 Markov E=    -121.132182667889     t=     1501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24607 E=    -120.301586375322     steps=   82 RMS= 0.63391E-02 Markov E=    -121.132182667889     t=     1501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24608 E=    -120.841784502401     steps=   80 RMS= 0.67526E-02 Markov E=    -121.132182667889     t=     1501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24609 E=    -119.585219153113     steps=  112 RMS= 0.51383E-02 Markov E=    -121.132182667889     t=     1501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24610 E=    -119.717407676018     steps=  126 RMS= 0.72745E-02 Markov E=    -121.132182667889     t=     1501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24611 E=    -121.058594732811     steps=   78 RMS= 0.54727E-02 Markov E=    -121.132182667889     t=     1501.7
guidesymopt> initial guidesym value for identity orientation=    -20.12972885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73772997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19082938     iterations=     7 aa    -0.545217         1.71090        -2.66474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55295385     iterations=     9 aa      1.89251       -0.962222         1.57595    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80046420     iterations=     9 aa     0.100373        -2.43952        -1.00105    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06727125     iterations=    17 aa    -0.492678         1.23431         2.48126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80046420     iterations=    19 aa      2.30026        0.963867E-01    0.639728    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06727125     iterations=     9 aa     -1.64275        -1.42935        0.172867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67366436     iterations=    10 aa     0.309368         1.05647        -1.84551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38272528     iterations=    14 aa    -0.697467       -0.184679         2.25011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67366436     iterations=     8 aa     0.868109        0.994087        -2.59379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74069250     iterations=    10 aa     -1.30456       -0.776676        -3.26328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73772997     iterations=    10 aa     0.373821        -1.19558       -0.701794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06727125     iterations=     8 aa     -1.46705        -1.62473        0.309266    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06727125     iterations=    17 aa     0.660668        0.723845        0.489884    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06727125     iterations=    13 aa    -0.727572         1.23863         2.72694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74763429     iterations=     9 aa     -1.13667        0.778739        -2.47421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74763429     iterations=    17 aa    -0.788661       -0.623479       -0.227600    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15566149     iterations=     8 aa     0.239361        -1.83810       -0.448371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55295385     iterations=     9 aa     -1.20073        0.983007         1.56686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74763429     iterations=    10 aa     -1.16163        0.504548        -2.15583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55295385     iterations=    18 aa      1.17905        0.933099        -1.37990    
guidesymopt> BEST orientation guidesym value     -21.06727125     for aa     0.6606683236        0.7238452153        0.4898840217     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0585947     RMS=    0.5472653863E-02
guidesymcheck> mean and sd:         0.4678630801        0.4537721269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.9332471038        1.9332471038       -3.6862265680
guidesymcheck> mean and sd:         0.4418704074        0.4170270295 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.1142681100        3.8905854642       -3.6291999147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24612 E=    -120.865342393841     steps=  115 RMS= 0.61515E-02 Markov E=    -121.058594732811     t=     1501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24613 E=    -120.675983631427     steps=  101 RMS= 0.75242E-02 Markov E=    -121.058594732811     t=     1501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24614 E=    -120.919555766940     steps=   70 RMS= 0.76936E-02 Markov E=    -121.058594732811     t=     1501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24615 E=    -119.541913805854     steps=  114 RMS= 0.72410E-02 Markov E=    -121.058594732811     t=     1501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24616 E=    -120.541002276055     steps=  136 RMS= 0.61374E-02 Markov E=    -121.058594732811     t=     1502.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24617 E=    -120.042557825994     steps=   69 RMS= 0.48157E-02 Markov E=    -121.058594732811     t=     1502.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24618 E=    -119.898469676722     steps=  142 RMS= 0.63988E-02 Markov E=    -121.058594732811     t=     1502.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24619 E=    -120.573054227069     steps=  111 RMS= 0.64867E-02 Markov E=    -121.058594732811     t=     1502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24620 E=    -120.810782417569     steps=   83 RMS= 0.65586E-02 Markov E=    -121.058594732811     t=     1502.2
guidesymopt> initial guidesym value for identity orientation=    -20.38359003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51364213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99849800     iterations=    17 aa    -0.356854E-01     1.07865         1.32201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71342656     iterations=     9 aa     0.314771       -0.463754       -0.812205E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51364213     iterations=    10 aa    -0.103656       -0.744574E-01    -1.78095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59133097     iterations=     9 aa     -2.44791       -0.544911        0.648982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39850169     iterations=     8 aa      1.81514        -1.96985        0.646448    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31890903     iterations=     7 aa      1.38073        -1.08979         2.12953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66141529     iterations=    10 aa     -1.76098       -0.744589        -1.62242    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99849800     iterations=    11 aa      1.19009       -0.629449        -2.43142    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99849800     iterations=    16 aa     -1.35830        -1.66441        0.981760E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79166172     iterations=    18 aa    -0.824915       -0.610113       -0.196879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62301589     iterations=     9 aa      2.70282       -0.448415E-01    0.652854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41664148     iterations=     7 aa    -0.395474         2.13227       -0.146761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92072646     iterations=    11 aa    -0.479027        0.842431       -0.227570    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37597381     iterations=     9 aa      1.76200        0.141246        0.565303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89030469     iterations=    11 aa    -0.905668        0.629724        0.467729E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62301589     iterations=    19 aa    -0.738172       -0.512339         2.93642    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82295580     iterations=    10 aa    -0.621870        -1.17304         3.17631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66141529     iterations=     8 aa    -0.977359        -1.37586       -0.837067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29054961     iterations=     9 aa     0.797930         1.20456        0.726167    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99849800     iterations=    16 aa     0.391653        0.927373        0.537030    
guidesymopt> BEST orientation guidesym value     -20.99849800     for aa    -0.3568537756E-01     1.078654652         1.322012597     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8107824     RMS=    0.6558584567E-02
guidesymcheck> mean and sd:         0.4589533384        0.3298136340 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4555548717        0.3281617574 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24621 E=    -120.627444956394     steps=   78 RMS= 0.64882E-02 Markov E=    -120.810782417569     t=     1502.3
guidesymopt> initial guidesym value for identity orientation=    -20.43529002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74632170    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80085891     iterations=    13 aa     0.431422       -0.810124       -0.540094    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85876243     iterations=    24 aa    -0.420761         1.10631         1.90644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55867923     iterations=    13 aa     -2.28536        0.148263        -1.59039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45888039     iterations=    23 aa     0.533622         1.92825         1.79015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47536981     iterations=    14 aa      1.24807        -1.08862        -1.57294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43126548     iterations=     9 aa      2.34810        -1.11141        0.444079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74632170     iterations=    11 aa     0.126105         2.23129       -0.947957    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67351553     iterations=    19 aa    -0.584562        0.656391       -0.274493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15902529     iterations=     9 aa     -2.89096        0.778261       -0.272626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74632170     iterations=    10 aa     0.590183       -0.887010       -0.297930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47536981     iterations=    20 aa     -1.08923         1.82983        -1.80063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58687667     iterations=     9 aa    -0.449345E-02   -0.112428        0.602256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58687667     iterations=     9 aa      2.69164        -1.65557       -0.171429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19338899     iterations=    11 aa     0.113834       -0.894334        0.842609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69105588     iterations=    15 aa     0.697301E-01     2.28030        0.843284    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89997857     iterations=    13 aa     0.802581         1.38464        -2.45929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45441509     iterations=    10 aa      2.00824       -0.666439E-01   -0.535067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45888039     iterations=     9 aa    -0.355316         2.02869        -2.16087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69105588     iterations=    15 aa     -1.03680         2.27725         1.26631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67351553     iterations=    18 aa      2.06006       -0.976571        0.268040    
guidesymopt> BEST orientation guidesym value     -20.89997857     for aa     0.8025810586         1.384642050        -2.459290923     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6274450     RMS=    0.6488164163E-02
guidesymcheck> mean and sd:         0.4580064277        0.3948764136 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.8516740598        1.8516740598       -3.4883411785
      58        1.9147417757        1.9147417757       -3.8787166317
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24622 E=     -120.2472071437 steps=  125 RMS= 0.73623E-02                               t=     1502.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24623 E=     -119.9218629654 steps=   66 RMS= 0.62387E-02                               t=     1502.5
guidesymcheck> mean and sd:         0.4510341162        0.3856539473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.4312500942        3.0915087166       -3.7926837293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24624 E=    -120.974141509953     steps=   81 RMS= 0.60011E-02 Markov E=    -120.627444956394     t=     1502.5
guidesymopt> initial guidesym value for identity orientation=    -20.30707723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67388147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28967057     iterations=    12 aa     -1.42446        -1.66004         2.01181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36388224     iterations=     8 aa     -2.11049       -0.108923        -1.49462    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25626001     iterations=     8 aa    -0.150427        0.264629       -0.922671    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89529328     iterations=    14 aa    -0.776677       -0.998440        -2.49514    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40643337     iterations=    13 aa    -0.242023         2.79381       -0.523381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66303449     iterations=    13 aa     -1.60895        -1.42596        0.310163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55770468     iterations=    14 aa     -2.35694        0.966202        -1.00996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16877406     iterations=     9 aa     0.100567        0.322628         1.33804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28967057     iterations=    11 aa     0.465596         1.95925        -1.75297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56726411     iterations=    10 aa    -0.670481E-01    -1.03372       -0.588708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50656994     iterations=     7 aa     -1.03164        -1.20564       -0.846556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59505221     iterations=     9 aa     0.576476E-01    -2.26303         2.01811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59505221     iterations=    13 aa      1.44137       -0.357420       -0.569663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67388147     iterations=     5 aa    -0.112594       -0.123867        -1.02369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15726409     iterations=    10 aa    -0.179177       -0.427879        0.853189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36860803     iterations=    11 aa      1.44461         1.35374         1.34078    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98647788     iterations=    13 aa     -1.17227       -0.789053         2.67280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67388147     iterations=    19 aa     -3.16226       -0.400729        0.240224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66303449     iterations=    14 aa     0.727744        0.720093        0.583676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40643337     iterations=    16 aa     0.331792         2.84883       -0.609665    
guidesymopt> BEST orientation guidesym value     -20.98647788     for aa     -1.172268183       -0.7890532021         2.672796359     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9741415     RMS=    0.6001115860E-02
guidesymcheck> mean and sd:         0.4306269489        0.2892938705 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5379317748        1.5379317748       -3.6381858022
guidesymcheck> mean and sd:         0.4258428970        0.2807320328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.2916046219        2.1072253160       -3.4355063571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24625 E=    -120.974469248013     steps=   61 RMS= 0.55660E-02 Markov E=    -120.974141509953     t=     1502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24626 E=    -120.974968446600     steps=   60 RMS= 0.49763E-02 Markov E=    -120.974469248013     t=     1502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24627 E=    -120.784810033066     steps=   76 RMS= 0.70131E-02 Markov E=    -120.974968446600     t=     1502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24628 E=    -120.121482693731     steps=   76 RMS= 0.55737E-02 Markov E=    -120.974968446600     t=     1502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24629 E=    -120.967919857107     steps=   91 RMS= 0.74745E-02 Markov E=    -120.974968446600     t=     1502.7
guidesymopt> initial guidesym value for identity orientation=    -20.09690489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59670669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58707547     iterations=    30 aa     -1.26108        -2.80267         1.55172    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99433964     iterations=    11 aa      2.08869       -0.804250        0.599637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58707547     iterations=    24 aa    -0.989386E-01     2.30151       -0.863303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62882536     iterations=    27 aa    -0.997607       -0.218835       -0.889761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47152811     iterations=     8 aa     -1.48800        0.801495         1.89509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62882536     iterations=    11 aa    -0.495010       -0.873033        0.647292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47152811     iterations=    11 aa    -0.702358         1.27153         1.00248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44735205     iterations=     9 aa      1.31754       -0.686610        0.242079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39536064     iterations=     8 aa    -0.908522        0.331536E-01    0.455160    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99433964     iterations=    18 aa      1.88153        -1.14346        0.403485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19657535     iterations=    20 aa    -0.402377         1.35040         1.22057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59095952     iterations=     7 aa     -1.82737        -1.03047        0.642621E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62882536     iterations=    28 aa      2.03181        0.795219       -0.377797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20435572     iterations=    19 aa     -1.48219       -0.513999       -0.414258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59095952     iterations=     9 aa     -2.15917        0.329211       -0.721571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39536064     iterations=    14 aa      1.13352        -2.09722       -0.822177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49900618     iterations=    13 aa    -0.655564         1.06981         2.21678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20435572     iterations=    17 aa     0.492794        -1.85872         1.84535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84765165     iterations=     9 aa    -0.947819        0.601212        0.238900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51354721     iterations=     8 aa      1.10163        0.726405        0.723109    
guidesymopt> BEST orientation guidesym value     -20.99433964     for aa      2.088691486       -0.8042503406        0.5996369477     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9679199     RMS=    0.7474495606E-02
guidesymcheck> mean and sd:         0.4599800897        0.3517152330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6435288336        1.6435288336       -3.8143799473
guidesymcheck> mean and sd:         0.4611132818        0.3479040244 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24630 E=    -119.879360586310     steps=  102 RMS= 0.77604E-02 Markov E=    -120.967919857107     t=     1502.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24631 E=    -121.107869795810     steps=   76 RMS= 0.71747E-02 Markov E=    -120.967919857107     t=     1502.9
guidesymopt> initial guidesym value for identity orientation=    -20.12505544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57774397    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12961363     iterations=    17 aa     0.511027       -0.655218        -1.11786    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60813965     iterations=    15 aa     -1.38407         1.20780        -1.17150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03526961     iterations=     7 aa      1.69669         2.10199       -0.423287E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86293823     iterations=    11 aa     0.754964         1.14346        -2.41052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35706905     iterations=     8 aa      2.29718        0.341610        0.474001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50208229     iterations=    14 aa      2.28252       -0.537178        -1.03281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36419067     iterations=     9 aa     -1.11227       -0.511337       -0.434247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31888629     iterations=    13 aa      1.10066       -0.945747       -0.114040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34627224     iterations=    16 aa    -0.657396E-01    -1.76043        0.806395E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50208229     iterations=    14 aa     0.560820        -1.19719         2.32924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57774397     iterations=    10 aa     0.975897        0.376855         2.35204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24324335     iterations=     8 aa     0.668995        -1.35671        0.885925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50208229     iterations=    12 aa     -1.10155        0.674848        -2.23990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50208229     iterations=    17 aa     -1.96516         2.01621         1.53855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23239449     iterations=     9 aa      1.03079        0.845961       -0.767331    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35706905     iterations=    11 aa    -0.853787       -0.418917         1.42778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36699603     iterations=     7 aa     -1.82333        -1.65129        -1.92532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36699603     iterations=    14 aa    -0.504698         1.25286       -0.573096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22813344     iterations=     9 aa     -1.52882       -0.217955        -1.10812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60813965     iterations=    17 aa    -0.603522        -1.94481         1.67932    
guidesymopt> BEST orientation guidesym value     -20.86293823     for aa     0.7549637469         1.143457247        -2.410517658     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1078698     RMS=    0.7174701886E-02
guidesymcheck> mean and sd:         0.4489301494        0.3396152285 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4180575944        0.3077886748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6069431540        2.9803552176       -3.6033257755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24632 E=    -120.973891290944     steps=   95 RMS= 0.73526E-02 Markov E=    -121.107869795810     t=     1503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24633 E=    -121.128648133045     steps=   87 RMS= 0.75984E-02 Markov E=    -121.107869795810     t=     1503.0
guidesymopt> initial guidesym value for identity orientation=    -20.50122861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70756043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52860723     iterations=     5 aa      1.96474        0.939722       -0.601040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45925576     iterations=     9 aa    -0.231206         1.80306       -0.592480    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73116531     iterations=     9 aa     -2.09136       -0.895509       -0.384415    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46134938     iterations=    13 aa     0.751905        -2.56153         2.04433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36177587     iterations=    23 aa     0.465250E-01    -2.34390        0.489643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43270895     iterations=     8 aa     -2.87075       -0.173387        0.759689    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93480463     iterations=     8 aa     -1.08199        0.545903        -2.10108    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08286140     iterations=    18 aa    -0.786199E-01    -2.26410       -0.869159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54480705     iterations=    10 aa    -0.773275       -0.433267         1.64158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93480463     iterations=    16 aa     -1.61940         2.19499         1.44176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35995180     iterations=    12 aa    -0.133534        0.224341        -2.25784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53214621     iterations=    15 aa     -3.02688        0.669065       -0.276989E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37110318     iterations=     5 aa     -2.10909         2.23761       -0.577599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73017180     iterations=     9 aa    -0.468492         1.10320         2.04831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73017180     iterations=     9 aa    -0.754508         1.07119         2.40978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93480463     iterations=    10 aa    -0.596833E-01     2.35599        0.977793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87640862     iterations=     7 aa    -0.233614       -0.973955        -1.84383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53214621     iterations=    12 aa     -2.70526         1.52761       -0.453973E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08286140     iterations=    14 aa    -0.836653        0.584866        0.421744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23230702     iterations=     7 aa    -0.242768        -1.46907       -0.467007    
guidesymopt> BEST orientation guidesym value     -21.08286140     for aa    -0.7861990113E-01    -2.264096301       -0.8691586634     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1286481     RMS=    0.7598416621E-02
guidesymcheck> mean and sd:         0.4401897488        0.2683230026 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4285030713        0.2624409918 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24634 E=    -120.522988714869     steps=   94 RMS= 0.69572E-02 Markov E=    -121.128648133045     t=     1503.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24635 E=    -121.233638653824     steps=   88 RMS= 0.65954E-02 Markov E=    -121.128648133045     t=     1503.2
guidesymopt> initial guidesym value for identity orientation=    -20.56275334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09548307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28499893     iterations=     9 aa    -0.466334        -1.83778        0.126635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44787233     iterations=     7 aa     0.340523       -0.414707        0.750974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92684681     iterations=    10 aa     0.544223         2.16286        0.721015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60893771     iterations=    18 aa     0.104380       -0.649569E-01     1.38020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60893771     iterations=    17 aa     0.121337         3.03256       -0.612064E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74826874     iterations=     5 aa     -1.00431        -1.92698        0.510759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25763158     iterations=     9 aa      1.15452       -0.226597         2.69175    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10918701     iterations=    26 aa      2.01883       -0.588700        0.540038    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10918701     iterations=     9 aa      1.99071         1.59548         1.51327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59729946     iterations=    13 aa      1.49193        -1.13316         1.29571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36800522     iterations=     8 aa    -0.223492        0.209453        -1.93832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38030231     iterations=    22 aa    -0.851525         1.11927        -1.02364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71620077     iterations=     9 aa    -0.515752        0.695627        -1.09225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88499317     iterations=     8 aa     -2.40171       -0.298851       -0.610687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09548307     iterations=    16 aa    -0.119963        -2.27319       -0.876999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92684681     iterations=    12 aa     -1.12043        0.307200        -1.73733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92684681     iterations=    17 aa      2.12336        0.518411       -0.525930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56076592     iterations=    14 aa     0.740270        -1.60343         2.03588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92684681     iterations=    10 aa    -0.263121         2.35498         1.08508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73560627     iterations=     6 aa    -0.348977       -0.998124        -1.22197    
guidesymopt> BEST orientation guidesym value     -21.10918701     for aa      2.018825452       -0.5887001164        0.5400382113     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2336387     RMS=    0.6595443486E-02
guidesymcheck> mean and sd:         0.4184042092        0.2722148740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.2970133960        1.2970133960       -3.8085923539
guidesymcheck> mean and sd:         0.4215488740        0.2996403937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5441139621        2.0113728877       -3.1977712592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24636 E=    -120.908069190270     steps=   68 RMS= 0.70307E-02 Markov E=    -121.233638653824     t=     1503.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24637 E=    -120.775861942513     steps=   92 RMS= 0.71586E-02 Markov E=    -121.233638653824     t=     1503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24638 E=    -121.162220929221     steps=  111 RMS= 0.56797E-02 Markov E=    -121.233638653824     t=     1503.4
guidesymopt> initial guidesym value for identity orientation=    -20.71078548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73384144    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02379965     iterations=     8 aa     -2.21079       -0.353164       -0.790936    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53571134     iterations=     9 aa     0.432560         2.19376        0.225662    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71696167     iterations=    11 aa    -0.695554         2.09995        -1.87227    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13798769     iterations=     9 aa      1.03362        0.972023E-01     1.69941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47194881     iterations=     7 aa     -2.21450       -0.777101E-01     1.91523    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14304063     iterations=    22 aa    -0.998925       -0.245698       -0.838283    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14304063     iterations=     8 aa     -1.11274        0.478135        -1.99220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90487129     iterations=    14 aa      1.45052        0.431456         2.17754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68927303     iterations=     9 aa     -1.25451       -0.580550       -0.458654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70831558     iterations=    13 aa    -0.686827         1.22246        0.153703E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90487129     iterations=    17 aa      2.17407         1.44946        -1.73724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13798769     iterations=     8 aa     -1.30994         1.81599       -0.128716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73384144     iterations=    15 aa      2.41173         1.95263       -0.118236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43896792     iterations=    14 aa     -1.24753        0.467889         2.41761    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28662632     iterations=    13 aa     -1.17760       -0.396701E-01     1.30853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13798769     iterations=    13 aa     0.595547       -0.682300       -0.478930E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65465836     iterations=    16 aa      1.50106       -0.296988       -0.637206E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45372728     iterations=     9 aa      1.48864       -0.289222        0.679589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05557814     iterations=    12 aa     -2.41023       -0.142013       -0.661663    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28662632     iterations=    18 aa     0.843315E-01     1.24186        -1.66855    
guidesymopt> BEST orientation guidesym value     -21.28662632     for aa     0.8433154696E-01     1.241860685        -1.668548676     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1622209     RMS=    0.5679730641E-02
guidesymcheck> mean and sd:         0.4252645750        0.3316732265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8053831515        1.8053831515       -3.7402324419
guidesymcheck> mean and sd:         0.3979027875        0.2950406413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7503123159        3.5556954673       -3.7402324419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24639 E=    -119.803901054628     steps=   62 RMS= 0.59874E-02 Markov E=    -121.162220929221     t=     1503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24640 E=    -120.734919414497     steps=   88 RMS= 0.68829E-02 Markov E=    -121.162220929221     t=     1503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24641 E=    -120.652213017052     steps=   86 RMS= 0.65790E-02 Markov E=    -121.162220929221     t=     1503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24642 E=    -119.875439031562     steps=  100 RMS= 0.76904E-02 Markov E=    -121.162220929221     t=     1503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24643 E=    -121.104010666649     steps=   78 RMS= 0.68302E-02 Markov E=    -121.162220929221     t=     1503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24644 E=    -120.614151760297     steps=  156 RMS= 0.50679E-02 Markov E=    -121.162220929221     t=     1503.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24645 E=    -120.179060751594     steps=  119 RMS= 0.64117E-02 Markov E=    -121.162220929221     t=     1503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24646 E=    -121.126827570459     steps=   50 RMS= 0.66124E-02 Markov E=    -121.162220929221     t=     1503.8
guidesymopt> initial guidesym value for identity orientation=    -20.67001115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69250352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66555986     iterations=     8 aa    -0.981428         1.92545        0.154586    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06716004     iterations=    17 aa    -0.216841        -1.09146        -1.70096    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12229768     iterations=    10 aa      2.02047        -1.15998        0.286244    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05603601     iterations=    11 aa     -2.39916        0.629789       -0.958791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69250352     iterations=    10 aa    -0.608668E-01   -0.315221E-01    -2.82238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61648255     iterations=    16 aa    -0.803582         1.29221        0.862359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46439614     iterations=    10 aa     -1.89151         2.46091       -0.554045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69250352     iterations=     6 aa     -1.27303        -2.91067        0.508533E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62651710     iterations=    13 aa    -0.979294         1.46744        -1.23903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10536571     iterations=    16 aa      2.13072        -1.39772        -1.32412    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12229768     iterations=     8 aa     -2.55300        -1.63206        -1.30748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58243951     iterations=    13 aa      1.94053        0.625412       -0.996404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06716004     iterations=    13 aa    -0.616428         2.13340       -0.514560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60420181     iterations=    14 aa     -1.81260       -0.842449        -1.46882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05603601     iterations=     8 aa     0.208135        0.909076         1.17467    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12229768     iterations=    10 aa    -0.627709        0.543399        0.170646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05603601     iterations=     9 aa     0.350347        0.834335        0.854732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28296900     iterations=    10 aa      1.71344        -2.03055        0.762671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47192277     iterations=    12 aa     -1.59816        0.535637        0.430285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38251238     iterations=     7 aa      1.33990         1.39564        -1.38334    
guidesymopt> BEST orientation guidesym value     -21.12229768     for aa      2.020471687        -1.159983921        0.2862442032     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1268276     RMS=    0.6612407766E-02
guidesymcheck> mean and sd:         0.4494229078        0.2973931369 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4659661572        0.3256767928 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24647 E=    -120.886010000061     steps=   86 RMS= 0.78804E-02 Markov E=    -121.126827570459     t=     1503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24648 E=    -119.990775198170     steps=  111 RMS= 0.64221E-02 Markov E=    -121.126827570459     t=     1503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24649 E=    -120.836057123285     steps=   63 RMS= 0.78649E-02 Markov E=    -121.126827570459     t=     1504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24650 E=    -120.456739955459     steps=   95 RMS= 0.73709E-02 Markov E=    -121.126827570459     t=     1504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24651 E=    -119.841824284536     steps=   82 RMS= 0.71387E-02 Markov E=    -121.126827570459     t=     1504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24652 E=    -120.658912589635     steps=   67 RMS= 0.48707E-02 Markov E=    -121.126827570459     t=     1504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24653 E=    -121.161800917710     steps=   46 RMS= 0.68301E-02 Markov E=    -121.126827570459     t=     1504.2
guidesymopt> initial guidesym value for identity orientation=    -20.69961026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72454024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72454024     iterations=    14 aa    -0.745119E-01   -0.591589E-01    -1.90655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47335090     iterations=    17 aa     0.137748       -0.471412         2.30703    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68057246     iterations=     9 aa     -1.48624        0.783848        -1.95750    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18500522     iterations=    13 aa     0.983533         1.95345        0.468317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15572359     iterations=    13 aa     0.112477        -2.42632       -0.707918    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30479267     iterations=    12 aa     0.804733         1.28232        -2.49792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78681250     iterations=     5 aa      1.23720       -0.902570E-01     2.13072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46065753     iterations=    12 aa     -2.39923        0.512573        0.168855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76605186     iterations=    11 aa      1.35884        0.459819        0.314002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18500522     iterations=    11 aa      2.24785        0.870464E-01   -0.745531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56705325     iterations=    11 aa      1.08926       -0.264938E-01   -0.682419E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18618870     iterations=    10 aa     -1.79863        -1.95960        -1.40693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07680983     iterations=    25 aa     -1.54713        -1.71342        0.108365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07680983     iterations=    14 aa     0.623478        -2.49304         1.00891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05722532     iterations=    13 aa      1.20448       -0.686571        -2.42973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07680983     iterations=     8 aa    -0.574608        -2.31390        0.594895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07680983     iterations=    19 aa     0.947184       -0.458287        -2.19284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54726461     iterations=    11 aa      1.28599         1.17436        -1.03596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76605186     iterations=    14 aa      1.39280        0.318491        0.146955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66010127     iterations=     8 aa     0.248199         1.38158       -0.113617    
guidesymopt> BEST orientation guidesym value     -21.30479267     for aa     0.8047326225         1.282323539        -2.497921238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1618009     RMS=    0.6830146954E-02
guidesymcheck> mean and sd:         0.4214618812        0.3473729610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1259778774        2.1259778774       -3.7519192858
guidesymcheck> mean and sd:         0.4059696076        0.3162933724 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9190769726        4.0450548499       -3.7519192858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24654 E=    -120.093585841619     steps=  117 RMS= 0.77656E-02 Markov E=    -121.161800917710     t=     1504.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24655 E=    -120.677983781191     steps=  131 RMS= 0.77331E-02 Markov E=    -121.161800917710     t=     1504.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24656 E=    -119.798360534415     steps=  114 RMS= 0.76696E-02 Markov E=    -121.161800917710     t=     1504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24657 E=    -120.695735241254     steps=  126 RMS= 0.59087E-02 Markov E=    -121.161800917710     t=     1504.5
guidesymopt> initial guidesym value for identity orientation=    -20.37118932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47861409    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83507549     iterations=     8 aa      2.16996         1.40306        -1.86358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36002540     iterations=    11 aa     -1.25514         1.86705         1.91767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38453733     iterations=    11 aa      1.38410        0.191845        0.481063E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88780483     iterations=    12 aa    -0.208939         2.35101         1.06483    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00054709     iterations=     9 aa     -1.12204        0.362141E-01     1.53427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75698803     iterations=    13 aa      1.12800        0.385113         2.14232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31449930     iterations=    13 aa     0.795045         1.48700       -0.495300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97416895     iterations=    11 aa      2.17164        0.384139         1.09179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97416895     iterations=    16 aa      2.12211       -0.749267E-01    0.852811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17748034     iterations=    11 aa     -2.08105        -1.81197        0.744139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90990932     iterations=    10 aa    -0.343478        0.940442         2.19312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38453733     iterations=     9 aa      1.40046       -0.729040E-01   -0.267373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42051415     iterations=    12 aa      2.29224        0.328011E-01     2.11596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97416895     iterations=    22 aa     -1.32080        -2.13706        -1.56891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38453733     iterations=     9 aa     0.759303        -1.57156        -1.95832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00054709     iterations=    10 aa     0.602423        -2.09292       -0.477814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08083561     iterations=     6 aa      1.46489         1.90538       -0.546917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75698803     iterations=    12 aa      1.10870        0.790106         2.63259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83515397     iterations=    12 aa     -1.51557         1.33294        0.350080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23514145     iterations=    17 aa      2.33604        -1.15291         1.45856    
guidesymopt> BEST orientation guidesym value     -21.00054709     for aa     0.6024232227        -2.092915306       -0.4778141132     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6957352     RMS=    0.5908725380E-02
guidesymcheck> mean and sd:         0.4396333565        0.2791506777 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4492104000        0.2940598580 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24658 E=    -119.443676362167     steps=  137 RMS= 0.72070E-02 Markov E=    -120.695735241254     t=     1504.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24659 E=    -119.276575428143     steps=   90 RMS= 0.70162E-02 Markov E=    -120.695735241254     t=     1504.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24660 E=    -120.124732214810     steps=  197 RMS= 0.78083E-02 Markov E=    -120.695735241254     t=     1504.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24661 E=    -120.166351332654     steps=   85 RMS= 0.50514E-02 Markov E=    -120.695735241254     t=     1504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24662 E=    -121.435813690699     steps=   55 RMS= 0.68478E-02 Markov E=    -120.695735241254     t=     1504.8
guidesymopt> initial guidesym value for identity orientation=    -20.40370202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76935785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34875854     iterations=    15 aa     -1.20135        -1.54761         1.62024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40296634     iterations=    18 aa     -1.97668        0.319084         2.08982    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80488769     iterations=    14 aa     -2.35528        0.461718        -1.18309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89144333     iterations=    10 aa     -2.45886       -0.450740         1.03422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80488769     iterations=    16 aa     0.232512E-01     1.09275         1.20519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86334287     iterations=     9 aa      1.83107        -1.98462        -1.48382    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16716370     iterations=     8 aa    -0.232827        -2.26857        -1.17810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89144333     iterations=     8 aa     0.818079       -0.409841        0.744392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15543462     iterations=     8 aa    -0.617210         1.39950        -1.40847    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16716370     iterations=    10 aa      2.08231         1.16175         1.35652    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16716370     iterations=     9 aa     -1.21287       -0.204726         1.49282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76935785     iterations=    15 aa    -0.756932        0.943593         2.76830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86334287     iterations=     9 aa    -0.693431       -0.733334        0.239278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44083651     iterations=    11 aa    -0.364755E-01    0.544710E-01    0.207295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87727325     iterations=     9 aa     -2.20445        0.235044         1.12815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86334287     iterations=     7 aa      1.07857         1.87810        0.427924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46544905     iterations=    14 aa      1.05218        -1.31442        0.136861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34151349     iterations=     7 aa     0.982761         1.04245        -1.53638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86334287     iterations=    12 aa     0.208081        -1.18705         1.91145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82006009     iterations=     9 aa      1.49535         1.44308        0.405044    
guidesymopt> BEST orientation guidesym value     -21.16716370     for aa     -1.212870697       -0.2047257466         1.492820822     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4358137     RMS=    0.6847792436E-02
guidesymcheck> mean and sd:         0.4303872853        0.3778092188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1373972061        2.1373972061       -3.7972125054
guidesymcheck> mean and sd:         0.3950429976        0.3044846018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6212309548        3.7586281610       -3.7972125054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24663 E=    -120.689491522838     steps=  170 RMS= 0.59311E-02 Markov E=    -121.435813690699     t=     1505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24664 E=    -120.058282719544     steps=   91 RMS= 0.69271E-02 Markov E=    -121.435813690699     t=     1505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24665 E=    -121.435243721323     steps=   63 RMS= 0.55483E-02 Markov E=    -121.435813690699     t=     1505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24666 E=    -120.034441647261     steps=  140 RMS= 0.78379E-02 Markov E=    -121.435243721323     t=     1505.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24667 E=    -121.048974214111     steps=   71 RMS= 0.73934E-02 Markov E=    -121.435243721323     t=     1505.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24668 E=    -121.435641780187     steps=   63 RMS= 0.53017E-02 Markov E=    -121.435243721323     t=     1505.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24669 E=    -120.736210310412     steps=   78 RMS= 0.50082E-02 Markov E=    -121.435641780187     t=     1505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24670 E=    -120.472968859049     steps=  138 RMS= 0.61351E-02 Markov E=    -121.435641780187     t=     1505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24671 E=    -120.988884859909     steps=   64 RMS= 0.74367E-02 Markov E=    -121.435641780187     t=     1505.4
guidesymopt> initial guidesym value for identity orientation=    -20.47299802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93423873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11014747     iterations=     8 aa    -0.235652E-01   -0.807917        0.514666E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52155626     iterations=     9 aa     0.669943         1.42069         1.39446    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38659299     iterations=    13 aa     0.222856         1.25991        -1.91038    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38659299     iterations=    19 aa    -0.955445        0.485819        0.359714    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60182360     iterations=    11 aa     -1.78864        0.602662         1.89588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89198337     iterations=     7 aa      1.07737        0.286188         2.06801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48301875     iterations=    17 aa    -0.719347E-01    0.415292E-01     1.59996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89841492     iterations=    11 aa      1.93402        -1.31534        0.262877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11157598     iterations=    10 aa    -0.817016         1.44456         1.66335    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38659299     iterations=    11 aa      2.16302        0.938589         1.22525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47730716     iterations=    11 aa      1.51584        -2.83168        0.932432E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38659299     iterations=    16 aa     -1.16284       -0.119113         1.38266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48252842     iterations=     9 aa     0.133317         1.19527         1.86423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84536967     iterations=    12 aa     0.350378        -1.15704         2.04724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84536967     iterations=    10 aa    -0.151910        -1.04983         1.27167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82217645     iterations=    11 aa     -1.95423        0.830897        0.751182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95669175     iterations=     9 aa     0.392437        -1.47383         2.48964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60182360     iterations=     8 aa     0.868986         1.32619       -0.918317    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38659299     iterations=     8 aa     -1.09089        0.188435        0.897848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60182360     iterations=     8 aa    -0.468083         1.46058        0.498374    
guidesymopt> BEST orientation guidesym value     -21.38659299     for aa      2.163018431        0.9385887364         1.225252086     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9888849     RMS=    0.7436728018E-02
guidesymcheck> mean and sd:         0.3857917557        0.3285775639 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5222429788        1.5222429788       -3.5307979818
guidesymcheck> mean and sd:         0.4044879372        0.3523442912 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.4657219736        1.5996679064       -3.7023665755
      54        1.4820143572        2.3880917826       -3.7632306954
guidesymcheck> suggest replacing atom       54 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24672 E=     -119.5142063737 steps=  113 RMS= 0.79479E-02                               t=     1505.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24673 E=     -120.2714772689 steps=   57 RMS= 0.75512E-02                               t=     1505.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24674 E=    -121.435427363906     steps=   71 RMS= 0.59180E-02 Markov E=    -120.988884859909     t=     1505.5
guidesymopt> initial guidesym value for identity orientation=    -20.43891413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44464979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25172379     iterations=    19 aa      1.25782        -1.62688       -0.304736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96663083     iterations=    20 aa      1.65662         1.23875        0.265483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44464979     iterations=    23 aa      2.21156        -2.18387        0.670443E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23522482     iterations=    16 aa      1.13058         1.56056         1.32214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35620031     iterations=    10 aa      1.47054       -0.167182        0.154309    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85455258     iterations=    12 aa      1.03985       -0.542885        0.960034    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25172379     iterations=    27 aa     0.534944         1.32575        -2.24060    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25172379     iterations=    10 aa    -0.782845E-01     1.22324        -1.48874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96613683     iterations=    18 aa      1.06024        0.687034         2.61756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84381014     iterations=    19 aa     0.997756        -2.20156         1.21381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96663083     iterations=    13 aa      2.10304       -0.482782       -0.788939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58851370     iterations=    22 aa     -2.31832         1.34840        0.473074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23522482     iterations=    11 aa     0.960669        -1.76968        -1.53375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35620031     iterations=    10 aa      1.24635         1.12151         1.48683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73614928     iterations=    13 aa     -1.60852        -1.69033        0.564850E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86031014     iterations=    10 aa    -0.910315       -0.398596       -0.524016    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25172379     iterations=    37 aa    -0.869058        0.672602        0.171804E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25172379     iterations=    15 aa     -3.20557       -0.970166        -1.68256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36260456     iterations=    14 aa     -2.04242        -1.02513        -1.61162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44464979     iterations=    11 aa     0.128572E-01    0.378697E-01    -1.98155    
guidesymopt> BEST orientation guidesym value     -21.25172379     for aa    -0.7828449654E-01     1.223243415        -1.488741874     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4354274     RMS=    0.5918043137E-02
guidesymcheck> mean and sd:         0.4119537866        0.3433445947 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.4444979984        1.4444979984       -3.4897878663
      15        1.4477876866        1.4477876866       -3.5171734522
guidesymcheck> suggest replacing atom       15 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24675 E=     -119.4805727705 steps=   48 RMS= 0.57736E-02                               t=     1505.6
guidesymcheck> suggest replacing atom       27 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24676 E=     -120.3014520592 steps=   70 RMS= 0.46661E-02                               t=     1505.6
guidesymcheck> mean and sd:         0.3891660476        0.2956281383 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24677 E=    -119.519381974718     steps=   99 RMS= 0.73199E-02 Markov E=    -121.435427363906     t=     1505.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24678 E=    -121.143408961578     steps=   69 RMS= 0.69468E-02 Markov E=    -121.435427363906     t=     1505.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24679 E=    -119.224032395318     steps=   88 RMS= 0.79420E-02 Markov E=    -121.435427363906     t=     1505.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24680 E=    -121.434962726984     steps=   53 RMS= 0.66369E-02 Markov E=    -121.435427363906     t=     1505.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24681 E=    -119.125143944075     steps=  105 RMS= 0.65949E-02 Markov E=    -121.434962726984     t=     1505.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24682 E=    -120.757676227452     steps=  128 RMS= 0.64307E-02 Markov E=    -121.434962726984     t=     1506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24683 E=    -121.165059187861     steps=   77 RMS= 0.60780E-02 Markov E=    -121.434962726984     t=     1506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24684 E=    -121.435665225896     steps=   70 RMS= 0.44937E-02 Markov E=    -121.434962726984     t=     1506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24685 E=    -120.893190054401     steps=   62 RMS= 0.62730E-02 Markov E=    -121.435665225896     t=     1506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24686 E=    -119.884865370295     steps=   92 RMS= 0.78913E-02 Markov E=    -121.435665225896     t=     1506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24687 E=    -120.097450694393     steps=  111 RMS= 0.61748E-02 Markov E=    -121.435665225896     t=     1506.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24688 E=    -121.434880669779     steps=   60 RMS= 0.62473E-02 Markov E=    -121.435665225896     t=     1506.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24689 E=    -120.054669132730     steps=  112 RMS= 0.72247E-02 Markov E=    -121.434880669779     t=     1506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24690 E=    -120.674398084903     steps=   71 RMS= 0.76969E-02 Markov E=    -121.434880669779     t=     1506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24691 E=    -120.858010860822     steps=   94 RMS= 0.59255E-02 Markov E=    -121.434880669779     t=     1506.4
guidesymopt> initial guidesym value for identity orientation=    -20.28914674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07138959    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07138959     iterations=    21 aa     -1.20239       -0.415212         1.81971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73693265     iterations=    36 aa     -1.58873         2.62302        -1.60274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39703834     iterations=    20 aa     0.789427E-01    0.117906         2.21670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07138959     iterations=    17 aa     0.502241        -2.10104       -0.773840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45956832     iterations=    10 aa      1.42359        0.943005        -1.45102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39703834     iterations=    14 aa     0.697131E-01   -0.110585        -1.75650    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07138959     iterations=    14 aa      1.78126        -1.05373        0.196703    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07138959     iterations=    20 aa    -0.592756E-01     1.19775        -1.47658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73693265     iterations=    12 aa     -2.28499       -0.131588       -0.926554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73693265     iterations=    25 aa     -1.93232       -0.985098       -0.474993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45956832     iterations=    11 aa     -1.95093        0.447951         2.09246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21982689     iterations=    12 aa     -1.33347       -0.343521        -1.32025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73625037     iterations=    10 aa      1.08239        0.748643         2.66589    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07138959     iterations=    22 aa     -1.00122        -2.26724        -1.42515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29116494     iterations=    10 aa      1.49635       -0.229043        0.821938E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86852080     iterations=    15 aa     -1.11455        0.641460        -2.08066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73625037     iterations=    11 aa     -1.73432         1.41114        0.206187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73693265     iterations=    15 aa     -1.43629        -1.57494       -0.554898E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73625037     iterations=    11 aa     -1.91478         1.18271        0.346324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06744232     iterations=     7 aa     -1.27023        0.693177         2.32643    
guidesymopt> BEST orientation guidesym value     -21.07138959     for aa     0.5022414886        -2.101037175       -0.7738404309     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8580109     RMS=    0.5925504486E-02
guidesymcheck> mean and sd:         0.4039166243        0.2766291031 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4448869185        0.4052702967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.6493702305        3.2791463419       -3.5780290074
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24692 E=    -120.003970260598     steps=  133 RMS= 0.69160E-02 Markov E=    -120.858010860822     t=     1506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24693 E=    -119.952576256699     steps=  121 RMS= 0.75829E-02 Markov E=    -120.858010860822     t=     1506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24694 E=    -120.856438481134     steps=   64 RMS= 0.76670E-02 Markov E=    -120.858010860822     t=     1506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24695 E=    -121.135146131764     steps=   76 RMS= 0.76148E-02 Markov E=    -120.856438481134     t=     1506.7
guidesymopt> initial guidesym value for identity orientation=    -20.43819058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77065810    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81753519     iterations=    10 aa    -0.911464       -0.630541        0.385118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24326148     iterations=    15 aa      1.43293       -0.518564        -1.02747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77065810     iterations=    10 aa      1.49351         1.53351        0.923416E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77065810     iterations=    23 aa    -0.921586       -0.426018       -0.524211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78274991     iterations=    10 aa      1.93598        -1.48981        -1.36108    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01235255     iterations=    20 aa     -2.40446       -0.414881E-01    0.941835    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17818233     iterations=    14 aa     0.443710         1.33320        -2.14081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78274991     iterations=    13 aa     -1.01067         2.36008         1.49845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81753519     iterations=    10 aa      1.86460        0.830658        0.359571E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15870171     iterations=    10 aa     -1.24092         1.78897         1.48544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24877462     iterations=     8 aa      2.64768        -1.09423       -0.579831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24326148     iterations=    10 aa     -1.14363         1.78369        -1.78215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01235255     iterations=     9 aa     -1.71695        -2.54331         1.46410    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17818233     iterations=    23 aa     -1.22066       -0.283274         1.57896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58002443     iterations=    12 aa    -0.318428         1.27550         2.31614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81755627     iterations=    20 aa      2.05041         2.13653         1.43517    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17818233     iterations=     9 aa     -1.20008       -0.678724         2.06208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44679691     iterations=     8 aa    -0.301491E-01   -0.140318E-01    -1.90511    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17818233     iterations=    17 aa      2.16327        0.593482         1.11332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24326148     iterations=    15 aa     -1.65419        0.761350        -1.04807    
guidesymopt> BEST orientation guidesym value     -21.17818233     for aa     0.4437096131         1.333195486        -2.140805433     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1351461     RMS=    0.7614795114E-02
guidesymcheck> mean and sd:         0.4190277089        0.3528058588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6846655585        1.6846655585       -3.2055916977
guidesymcheck> mean and sd:         0.4316120862        0.4812233374 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        2.1309328277        3.8155983862       -3.2055916977
      47        3.1134741585        4.3410753044       -3.8027524424
guidesymcheck> suggest replacing atom       47 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24696 E=     -120.4906323772 steps=   63 RMS= 0.73648E-02                               t=     1506.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24697 E=     -121.1345934287 steps=   58 RMS= 0.78322E-02                               t=     1506.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24698 E=    -119.308662141259     steps=   80 RMS= 0.61931E-02 Markov E=    -121.135146131764     t=     1506.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24699 E=    -119.782726921187     steps=  122 RMS= 0.76516E-02 Markov E=    -121.135146131764     t=     1506.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24700 E=    -120.864389012237     steps=   92 RMS= 0.63824E-02 Markov E=    -121.135146131764     t=     1507.0
guidesymopt> initial guidesym value for identity orientation=    -20.45837079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91430040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46251494     iterations=    10 aa    -0.685655         1.71789        0.761518    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91430040     iterations=    12 aa      2.29716       -0.184334       -0.877065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77708496     iterations=    12 aa      1.06090       -0.204394        -1.34694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81822651     iterations=     4 aa     0.683505        0.611413        0.121370E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14612294     iterations=     8 aa     0.333555        -1.14786        0.430443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59521829     iterations=    12 aa      2.89206       -0.757587        0.172157    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97137152     iterations=    17 aa      1.76858         1.74300        -1.54568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81822651     iterations=     8 aa    -0.747375        -2.15824        0.554486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46251494     iterations=    18 aa      1.96996        0.658417        -1.48835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91430040     iterations=    13 aa    -0.583301         2.37601         1.16648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81822651     iterations=    14 aa     -2.24497         1.28633        -1.20941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77708496     iterations=     7 aa    -0.599111         1.27490         2.59001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41255734     iterations=     7 aa     -1.37086        0.701362        0.833151    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99672676     iterations=    12 aa      1.11493        0.730401         2.54444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33493939     iterations=     8 aa     0.343804         1.78883         1.93861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41255734     iterations=     8 aa      1.63853       -0.614021        0.947282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31081059     iterations=    12 aa     0.534959        0.554336        -1.49386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33493939     iterations=    14 aa      1.31861        0.668014        0.544000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58037483     iterations=    11 aa    -0.942006         1.09883         1.69018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72753676     iterations=     8 aa     -2.35138         1.85655       -0.782070    
guidesymopt> BEST orientation guidesym value     -20.99672676     for aa      1.114926109        0.7304005527         2.544440618     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8643890     RMS=    0.6382421440E-02
guidesymcheck> mean and sd:         0.4825156331        0.3245161481 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7087221453        1.7087221453       -3.8028814983
guidesymcheck> mean and sd:         0.4761197991        0.3762421855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.6360368638        4.3447590091       -3.8028814983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24701 E=    -119.495207495683     steps=  109 RMS= 0.76880E-02 Markov E=    -120.864389012237     t=     1507.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24702 E=    -120.220636336271     steps=   95 RMS= 0.61569E-02 Markov E=    -120.864389012237     t=     1507.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24703 E=    -119.502462315546     steps=  111 RMS= 0.66779E-02 Markov E=    -120.864389012237     t=     1507.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24704 E=    -120.624823442469     steps=   95 RMS= 0.54228E-02 Markov E=    -120.864389012237     t=     1507.2
guidesymopt> initial guidesym value for identity orientation=    -20.47590886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98218928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67448940     iterations=     9 aa     -1.26625       -0.876108        0.849390    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67448940     iterations=    27 aa     0.820537         1.74472         1.53133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84002174     iterations=     8 aa     0.701753         1.13542       -0.253459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83788493     iterations=    12 aa     0.742278        0.604238E-01     1.61794    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99694505     iterations=    13 aa     -1.01516       -0.207293       -0.306624    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.53966076     iterations=    14 aa     0.749426         2.31078        -1.04971    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99694505     iterations=    13 aa      1.61843         1.39509        0.405616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92151765     iterations=    13 aa      1.98630       -0.576613         1.76740    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53966076     iterations=    12 aa     -2.08248        0.850941        0.545672    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53966076     iterations=    16 aa    -0.496379        -1.05359        -2.05571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59879131     iterations=     7 aa     -1.32574         1.02661       -0.103101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92561946     iterations=    11 aa     -1.52222        -2.11962        0.570808E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.53966076     iterations=    15 aa      1.11597        0.844988         2.72940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67448940     iterations=    24 aa      1.61768        0.403867        0.253969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99671922     iterations=    11 aa     0.365229        0.897444        0.846039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44832894     iterations=     7 aa     -2.30397         1.78718        0.843255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98218928     iterations=    14 aa      1.13373        -1.29271        -3.03162    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.53966076     iterations=    13 aa    -0.740748         2.09504       -0.390342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92151765     iterations=    14 aa     -1.15189        -1.38221        -1.07934    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53966076     iterations=    14 aa     -1.15396         1.87162       -0.154157    
guidesymopt> BEST orientation guidesym value     -21.53966076     for aa     0.7494261638         2.310775967        -1.049707302     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6248234     RMS=    0.5422785916E-02
guidesymcheck> mean and sd:         0.4093923969        0.3976532724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.6900610581        2.6900610581       -3.8022486073
guidesymcheck> mean and sd:         0.4183107966        0.3798355917 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8937408333        4.5838018914       -3.8022486073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24705 E=    -120.122501312463     steps=  155 RMS= 0.66182E-02 Markov E=    -120.624823442469     t=     1507.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24706 E=    -120.880640235393     steps=   89 RMS= 0.63819E-02 Markov E=    -120.624823442469     t=     1507.4
guidesymopt> initial guidesym value for identity orientation=    -20.33894545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03396210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04662639     iterations=    46 aa    -0.857234       -0.410896       -0.530971    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18169810     iterations=    16 aa     0.674309       -0.706045        0.199619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33900363     iterations=     8 aa     0.579765        -1.80472        -2.23864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33900363     iterations=    11 aa     -1.64496       -0.604869        0.259757    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18169810     iterations=    16 aa     0.548878       -0.805827       -0.102814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04662639     iterations=    13 aa      2.22293        0.449319       -0.585814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05660155     iterations=    14 aa    -0.983884E-01    -2.32896        -1.08443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48503023     iterations=    11 aa    -0.854969        -1.19455        0.491956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51556174     iterations=    10 aa     0.379985        -1.38432        0.885593E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04662639     iterations=     7 aa      1.88295         1.15823       -0.203518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04662639     iterations=    13 aa     -2.17709         1.91428         1.45990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65904319     iterations=    12 aa     0.833946        0.500237         2.43533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71414971     iterations=    13 aa    -0.263721E-01     1.35650        0.700018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03396210     iterations=     8 aa     -1.07461        -2.46389        -1.11802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25797413     iterations=    15 aa     -1.84262       -0.165418        0.342851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05660155     iterations=    13 aa    -0.945838        -2.34458        -1.38204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71414971     iterations=     9 aa     0.109293        -1.86240        0.635317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61230691     iterations=    36 aa      3.44272       -0.819619E-01    0.754778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71479549     iterations=    22 aa      2.02934       -0.481012         1.80171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96475635     iterations=    14 aa     -1.39317        -2.47791         1.73120    
guidesymopt> BEST orientation guidesym value     -21.18169810     for aa     0.6743085290       -0.7060450595        0.1996192831     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8806402     RMS=    0.6381896604E-02
guidesymcheck> mean and sd:         0.4698255372        0.3948538152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.0495392092        2.0495392092       -3.8495306310
guidesymcheck> mean and sd:         0.4761578313        0.4731850827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        3.3105214916        5.3600607008       -3.8495306310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24707 E=    -120.262627344534     steps=   87 RMS= 0.79460E-02 Markov E=    -120.880640235393     t=     1507.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24708 E=    -120.713174012160     steps=  132 RMS= 0.78267E-02 Markov E=    -120.880640235393     t=     1507.6
guidesymopt> initial guidesym value for identity orientation=    -20.18695187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75993900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75993900     iterations=     8 aa     -2.21225        0.496903        0.714394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64843096     iterations=    10 aa     -1.05003        -1.83947        0.269499    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75993900     iterations=    10 aa     -1.67065         1.39902        0.189249    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77639461     iterations=    18 aa    -0.714398E-01     1.00593        -1.12948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15522651     iterations=     8 aa      1.72561        -1.89939        0.995173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39266103     iterations=     8 aa     -2.28974       -0.932970        0.702247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75367760     iterations=    15 aa      1.07665       -0.421844        0.602987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75993900     iterations=    10 aa     -2.35078        -1.01213         1.28604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64843096     iterations=    12 aa     0.142859         1.08832         1.11009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75993900     iterations=     9 aa     -1.29820       -0.874941        -2.95569    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75761105     iterations=    11 aa    -0.762629       -0.592341       -0.407040    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75367760     iterations=     7 aa     0.692031         2.23196        -1.36678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25507713     iterations=     9 aa    -0.657291E-01    0.245386E-01   -0.823072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89438505     iterations=    11 aa     -1.51007         1.33651        -1.53667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64843096     iterations=     8 aa     0.307961         1.02307        0.819117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40422746     iterations=     8 aa     0.206996         1.46759       -0.248523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75761105     iterations=    12 aa      2.36600        -1.04326        -1.29319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21439504     iterations=     6 aa      1.80702       -0.385927        -2.22507    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81201556     iterations=    16 aa     -1.13332       -0.551013E-01     1.99057    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81201556     iterations=    11 aa      2.50396        0.296273         1.16826    
guidesymopt> BEST orientation guidesym value     -20.81201556     for aa      2.503956251        0.2962728162         1.168262440     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7131740     RMS=    0.7826711109E-02
guidesymcheck> mean and sd:         0.4762806877        0.3385503801 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498452151        0.3082176688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6429749054        1.9495937609       -3.0891440172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24709 E=    -120.822929667073     steps=  166 RMS= 0.46607E-02 Markov E=    -120.713174012160     t=     1507.7
guidesymopt> initial guidesym value for identity orientation=    -20.07388409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14114711    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50001645     iterations=    16 aa      2.00543        0.926075         1.35601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34511982     iterations=     9 aa     -1.17294        -1.15734        -1.15492    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54171124     iterations=    17 aa      2.21972        -1.75091        -1.22982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97706955     iterations=     7 aa    -0.619788         1.44876         1.17830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14114711     iterations=     7 aa    -0.788692E-01   -0.754651E-01     2.57994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24900768     iterations=     9 aa    -0.371725E-01   -0.359729         1.23378    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54171124     iterations=     6 aa    -0.610489         2.45880        0.920467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36047184     iterations=    10 aa      1.72080       -0.362543       -0.264712    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18409167     iterations=    13 aa    -0.372248       -0.843797         1.65551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45668780     iterations=     9 aa    -0.895006         1.39337         2.38203    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90132408     iterations=    13 aa    -0.726747        0.655795        0.669047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14114711     iterations=    12 aa      1.57878         2.71312        0.127644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54171124     iterations=     9 aa    -0.915702       -0.143906E-01    -1.52649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63157390     iterations=    12 aa      1.06875       -0.658843        -2.26259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36047184     iterations=    21 aa      1.74049        0.242032        0.239850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56517295     iterations=     8 aa     -1.21436         2.23245         1.11714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93122108     iterations=    11 aa     0.955444         1.69925       -0.279736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34511982     iterations=     9 aa    -0.608769         1.53903        0.664731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29696620     iterations=    11 aa    -0.196445        0.669935       -0.483472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61632282     iterations=    10 aa     0.847583       -0.397691        0.594221    
guidesymopt> BEST orientation guidesym value     -20.90132408     for aa    -0.7267469850        0.6557946273        0.6690472118     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8229297     RMS=    0.4660727398E-02
guidesymcheck> mean and sd:         0.4572062198        0.3727909049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7965241955        1.7965241955       -3.6787944044
guidesymcheck> mean and sd:         0.4824513677        0.4425548076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8332724844        2.4236851004       -3.8401327440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24710 E=    -119.027299612819     steps=  102 RMS= 0.78460E-02 Markov E=    -120.822929667073     t=     1507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24711 E=    -119.978874903633     steps=   53 RMS= 0.72905E-02 Markov E=    -120.822929667073     t=     1507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24712 E=    -120.609585425804     steps=  101 RMS= 0.74031E-02 Markov E=    -120.822929667073     t=     1507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24713 E=    -119.948180302851     steps=  100 RMS= 0.75913E-02 Markov E=    -120.822929667073     t=     1507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24714 E=    -120.821615779068     steps=   94 RMS= 0.75316E-02 Markov E=    -120.822929667073     t=     1508.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24715 E=    -120.483498734040     steps=   84 RMS= 0.68263E-02 Markov E=    -120.821615779068     t=     1508.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24716 E=    -120.501986230256     steps=  114 RMS= 0.58476E-02 Markov E=    -120.821615779068     t=     1508.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24717 E=    -119.507004103646     steps=  134 RMS= 0.70358E-02 Markov E=    -120.821615779068     t=     1508.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24718 E=    -119.681905209920     steps=  108 RMS= 0.71516E-02 Markov E=    -120.821615779068     t=     1508.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24719 E=    -120.871401432796     steps=   89 RMS= 0.57263E-02 Markov E=    -120.821615779068     t=     1508.3
guidesymopt> initial guidesym value for identity orientation=    -20.06716637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40025690    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62181818     iterations=    19 aa    -0.215075         2.30425       -0.698246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37578376     iterations=    11 aa      1.29943        -1.36378        -1.11048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35426456     iterations=     7 aa     0.564655         2.92517       -0.114246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37578376     iterations=    12 aa      1.28254        -1.38762        -1.13101    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62181818     iterations=    13 aa     0.234807         2.36931       -0.884824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40025690     iterations=    11 aa    -0.159075       -0.252162        0.456087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13705375     iterations=    12 aa     -1.41477        0.730704       -0.395483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57836827     iterations=    11 aa     -1.54414         1.43316       -0.141599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96271066     iterations=     8 aa    -0.707250        0.838127        -1.41414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37715043     iterations=    13 aa     0.360329        0.711579        0.949257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96686608     iterations=    10 aa      1.58851       -0.324952        0.733262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47848290     iterations=    11 aa     -1.14311        0.465406        0.464497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06373066     iterations=    15 aa    -0.158499        0.248741         3.12510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41352244     iterations=    15 aa     0.655861        -1.45194        0.785374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58324806     iterations=     7 aa    -0.893454       -0.296583        -1.18320    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57836827     iterations=     9 aa    -0.260203         2.24895       -0.950345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53079486     iterations=    10 aa     -1.69444        -1.34786       -0.332252E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42981996     iterations=    10 aa     -1.56664        -1.14277       -0.121643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96204953     iterations=     7 aa      1.22688       -0.847842         2.09307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40025690     iterations=    20 aa     -1.07700         2.79595        0.408938    
guidesymopt> BEST orientation guidesym value     -20.62181818     for aa     0.2348069180         2.369307452       -0.8848242154     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8714014     RMS=    0.5726315422E-02
guidesymcheck> mean and sd:         0.5025762410        0.3455509899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5119413534        0.3799475715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.9088160528        2.9869791783       -2.6256182752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24720 E=    -120.511028583437     steps=   85 RMS= 0.75549E-02 Markov E=    -120.871401432796     t=     1508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24721 E=    -119.945716551241     steps=  105 RMS= 0.40056E-02 Markov E=    -120.871401432796     t=     1508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24722 E=    -118.694957403094     steps=   67 RMS= 0.71259E-02 Markov E=    -120.871401432796     t=     1508.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24723 E=    -119.917396314861     steps=   84 RMS= 0.61420E-02 Markov E=    -120.871401432796     t=     1508.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24724 E=    -119.508139342362     steps=  140 RMS= 0.77306E-02 Markov E=    -120.871401432796     t=     1508.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24725 E=    -119.749424472071     steps=  109 RMS= 0.78260E-02 Markov E=    -120.871401432796     t=     1508.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24726 E=    -121.017631359118     steps=   92 RMS= 0.73922E-02 Markov E=    -120.871401432796     t=     1508.7
guidesymopt> initial guidesym value for identity orientation=    -19.87831689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62707312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12875843     iterations=     6 aa     -1.24084         2.65354        0.227531E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36517411     iterations=     8 aa    -0.258738       -0.872206         1.07224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07470767     iterations=    16 aa    -0.656772E-01    -1.39317         1.97371    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72234280     iterations=    15 aa     0.959537         3.30635        0.897175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11854567     iterations=    12 aa    -0.405450E-01    -1.89594       -0.352003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19972964     iterations=    10 aa     -2.45420        0.742428         1.64491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47177388     iterations=    15 aa     0.373081        0.915130        0.886472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75007993     iterations=    11 aa      1.34711         1.10288       -0.603883E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28964985     iterations=    17 aa      1.65479        0.410671        0.352954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62707312     iterations=    25 aa      1.14394         2.32111        -1.39796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01940625     iterations=    10 aa      2.86291        0.134482       -0.323838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62707312     iterations=    12 aa     0.278335        -1.03991        -1.16877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62707312     iterations=    14 aa    -0.577429E-01    -1.16436        -1.72214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28964985     iterations=    20 aa     -1.44761        0.803645E-01   -0.102543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62707312     iterations=    27 aa     -1.80198         1.14471        0.118211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62707312     iterations=    17 aa    -0.281422         2.25716       -0.883681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62707312     iterations=    34 aa     0.334460        -1.01054        -1.06413    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11854567     iterations=     9 aa      1.36099        0.844227        -2.08459    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76816181     iterations=    14 aa      2.04824       -0.988655        0.710551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11854567     iterations=    11 aa      1.76745        -1.01660         1.08024    
guidesymopt> BEST orientation guidesym value     -20.76816181     for aa      2.048242254       -0.9886549783        0.7105510127     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0176314     RMS=    0.7392203772E-02
guidesymcheck> mean and sd:         0.4942893137        0.4003253969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7709841847        1.7709841847       -3.8434590482
guidesymcheck> mean and sd:         0.5102820972        0.4181350262 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7709841847        3.5419683694       -3.8434590482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24727 E=    -120.390790032704     steps=  116 RMS= 0.72969E-02 Markov E=    -121.017631359118     t=     1508.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24728 E=    -119.963660685598     steps=   65 RMS= 0.53285E-02 Markov E=    -121.017631359118     t=     1508.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24729 E=    -120.675281329442     steps=  124 RMS= 0.56973E-02 Markov E=    -121.017631359118     t=     1508.9
guidesymopt> initial guidesym value for identity orientation=    -19.78819808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18916293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18859154     iterations=    11 aa      1.04557       -0.105880       -0.647081    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57117921     iterations=    14 aa     0.494236        0.856197        0.678400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45272110     iterations=     7 aa     -1.11862         2.40985         1.23931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45272110     iterations=    19 aa     0.228487        -1.06851         2.02833    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58547807     iterations=    17 aa    -0.893899         1.95670       -0.611532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18859154     iterations=    12 aa     0.189697         1.26720         2.08082    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52051168     iterations=    16 aa    -0.599982        0.372116        0.797306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23462154     iterations=     7 aa     0.258011       -0.778031E-01   -0.458614    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54619703     iterations=     9 aa     0.527458         2.43396        -1.04921    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68779581     iterations=     8 aa     -1.05304       -0.251577         2.05646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28236130     iterations=    11 aa     0.571663        0.465035        0.474462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54619703     iterations=    15 aa     0.976811       -0.372268E-01     1.29134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36316820     iterations=     9 aa     0.132788         1.46633       -0.356247E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16489182     iterations=     8 aa      1.83504       -0.569764        0.818348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49955447     iterations=    15 aa    -0.912199       -0.309725        -1.11637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17507088     iterations=    10 aa     0.723765        0.649994       -0.869231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16489182     iterations=     9 aa      2.09828        0.657268         1.56020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06720412     iterations=     9 aa     -1.33205         2.09671        0.198277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88438241     iterations=    11 aa    -0.669604        -1.36759         1.13843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18916293     iterations=    16 aa    -0.165158E-01     1.30541        -1.47302    
guidesymopt> BEST orientation guidesym value     -20.68779581     for aa     -1.053035776       -0.2515772950         2.056458309     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6752813     RMS=    0.5697313790E-02
guidesymcheck> mean and sd:         0.4903498647        0.3535801156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6905259290        1.6905259290       -3.5625959725
guidesymcheck> mean and sd:         0.4556309567        0.2888198431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24730 E=    -120.771816059361     steps=   87 RMS= 0.66563E-02 Markov E=    -120.675281329442     t=     1509.0
guidesymopt> initial guidesym value for identity orientation=    -19.79380108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37391550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14869605     iterations=     9 aa      2.94828        0.911575       -0.354173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06024083     iterations=    12 aa    -0.791190E-02   -0.586921       -0.940168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97980541     iterations=     7 aa     0.395693         1.79403        -2.02057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37391550     iterations=     7 aa      2.23806        0.445386       -0.523937    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43629391     iterations=    10 aa     -2.24466         1.67228         1.39369    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62519479     iterations=    11 aa     -2.92778        -1.10797        -1.42436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36917268     iterations=    14 aa      1.08275        -1.46127         1.04985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43629391     iterations=     9 aa      2.40874        0.777418E-01   -0.950972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01504892     iterations=    13 aa    -0.622370        -1.11023         1.12244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84971175     iterations=     8 aa    -0.495783       -0.718045         1.88697    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62519479     iterations=    15 aa      2.09273         1.95015         1.38306    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64263651     iterations=    11 aa     0.224988       -0.910435        -1.07983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84971175     iterations=    11 aa    -0.465418        0.730336        -1.84511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36917268     iterations=    12 aa     0.510881        -1.65503        0.562434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36917268     iterations=    14 aa     0.980787        -1.50779        0.963773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84971175     iterations=     8 aa    -0.470771        0.723724        -1.82767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31107582     iterations=    15 aa    -0.923751        0.546414        -1.89787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62519479     iterations=    13 aa      2.19499         1.73228         1.35196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06260863     iterations=    15 aa     0.199297         3.00920        -1.65337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06260863     iterations=    12 aa      1.02308       -0.430852        -1.14632    
guidesymopt> BEST orientation guidesym value     -20.64263651     for aa     0.2249883838       -0.9104347026        -1.079825669     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7718161     RMS=    0.6656329502E-02
guidesymcheck> mean and sd:         0.4406465784        0.3014092876 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453843497        0.3011039226 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24731 E=    -119.666033250202     steps=   80 RMS= 0.75228E-02 Markov E=    -120.771816059361     t=     1509.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24732 E=    -120.560656394104     steps=   76 RMS= 0.74559E-02 Markov E=    -120.771816059361     t=     1509.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24733 E=    -120.088797845470     steps=  126 RMS= 0.61674E-02 Markov E=    -120.771816059361     t=     1509.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24734 E=    -120.389777463392     steps=  104 RMS= 0.55933E-02 Markov E=    -120.771816059361     t=     1509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24735 E=    -119.539562971327     steps=   85 RMS= 0.57734E-02 Markov E=    -120.771816059361     t=     1509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24736 E=    -120.770244379423     steps=   61 RMS= 0.54520E-02 Markov E=    -120.771816059361     t=     1509.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24737 E=    -120.170835103407     steps=  155 RMS= 0.79514E-02 Markov E=    -120.770244379423     t=     1509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24738 E=    -119.989878448928     steps=   72 RMS= 0.58963E-02 Markov E=    -120.770244379423     t=     1509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24739 E=    -120.385951112545     steps=   72 RMS= 0.63393E-02 Markov E=    -120.770244379423     t=     1509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24740 E=    -120.586176468937     steps=   65 RMS= 0.79200E-02 Markov E=    -120.770244379423     t=     1509.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24741 E=    -120.770077578182     steps=   77 RMS= 0.57064E-02 Markov E=    -120.770244379423     t=     1509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24742 E=    -119.108567593149     steps=   87 RMS= 0.79123E-02 Markov E=    -120.770077578182     t=     1509.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24743 E=    -120.332077798942     steps=   53 RMS= 0.75282E-02 Markov E=    -120.770077578182     t=     1509.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24744 E=    -120.746672119228     steps=  119 RMS= 0.72460E-02 Markov E=    -120.770077578182     t=     1509.8
guidesymopt> initial guidesym value for identity orientation=    -20.31680890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05165143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75572886     iterations=    16 aa    -0.122987        -2.22285        0.730433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75572886     iterations=    11 aa      1.20083       -0.321470        -2.04647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48646306     iterations=    14 aa    -0.337230        -2.07287         1.78343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54685041     iterations=     9 aa     -1.99212       -0.472930         1.16144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52660795     iterations=     9 aa      2.56488        -1.54741        0.565451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88693540     iterations=     8 aa     0.208358        0.123383         1.41530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79794297     iterations=    21 aa     -2.40113         1.59238         1.44839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63143572     iterations=    16 aa      2.42033        0.700282E-01   -0.568310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88693540     iterations=    13 aa     0.166034        0.217542         2.17931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96427152     iterations=     7 aa      2.43344        0.789050         1.25023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54685041     iterations=     9 aa     -1.98553       -0.214682         1.00466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63099423     iterations=    10 aa    -0.436297         1.48784        0.374809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48646306     iterations=     9 aa     -1.36334        -1.11228        0.818666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55853286     iterations=    12 aa     -2.37554         1.73098        -1.07233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79794297     iterations=    14 aa    -0.750289       -0.572288       -0.446555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32825918     iterations=    10 aa     -1.83337        -1.73204        0.462389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52660795     iterations=     5 aa     -1.62401        -2.24711       -0.174462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63099423     iterations=     6 aa     -1.83506        0.531357         1.86600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48851849     iterations=     7 aa     0.280695         2.64826        -1.77630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29806522     iterations=    10 aa    -0.567641        0.760801E-01    0.406176    
guidesymopt> BEST orientation guidesym value     -21.05165143     for aa     0.5230744989       -0.7540859005       -0.3685841316     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7466721     RMS=    0.7246035096E-02
guidesymcheck> mean and sd:         0.4553736528        0.3431866428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7601987964        1.7601987964       -3.5474151332
guidesymcheck> mean and sd:         0.4440054435        0.3198043742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4188523616        3.1790511580       -3.5474151332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24745 E=    -120.400695442676     steps=   78 RMS= 0.60112E-02 Markov E=    -120.746672119228     t=     1509.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24746 E=    -119.523110749085     steps=  140 RMS= 0.78519E-02 Markov E=    -120.746672119228     t=     1509.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24747 E=    -120.746110626189     steps=   75 RMS= 0.75873E-02 Markov E=    -120.746672119228     t=     1510.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24748 E=    -120.595722402880     steps=   84 RMS= 0.69992E-02 Markov E=    -120.746110626189     t=     1510.0
guidesymopt> initial guidesym value for identity orientation=    -20.28511515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15530955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86525389     iterations=     7 aa      1.31537       -0.192294         1.15123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48892292     iterations=    10 aa      1.91895        -1.26095       -0.910647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61826471     iterations=    18 aa     0.562290        0.951168        0.123035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48892292     iterations=    14 aa      2.02945        0.691695        0.113328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92993609     iterations=    18 aa      1.36704        -1.71359        0.109316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43354360     iterations=     7 aa     0.177357         1.58977        0.124812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71424293     iterations=     7 aa      1.65881         1.48287        0.618212E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61826471     iterations=    24 aa    -0.810823        -1.87869        0.244337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38598036     iterations=    13 aa    -0.590717        0.987565        -1.11985    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15530955     iterations=     8 aa    -0.780807        -1.06352        -2.62526    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15530955     iterations=     8 aa     0.552249       -0.750046       -0.350628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71424293     iterations=     9 aa    -0.302517         2.44633         1.03757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74815352     iterations=    19 aa     0.312015        -1.01757         1.74481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61826471     iterations=    10 aa     0.290754         1.08568        0.610001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74815352     iterations=    11 aa      2.00622         1.04884       -0.475567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92993609     iterations=    11 aa     0.680362        0.981539        -2.14515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61826471     iterations=    13 aa     -2.32944        0.572040        -1.38186    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15530955     iterations=    17 aa     0.225715       -0.952508        -1.09247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44625838     iterations=    11 aa    -0.550623        0.265513         2.84292    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15530955     iterations=    10 aa     0.661636         2.40393        -1.10517    
guidesymopt> BEST orientation guidesym value     -21.15530955     for aa    -0.7808067412        -1.063524948        -2.625256600     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5957224     RMS=    0.6999248081E-02
guidesymcheck> mean and sd:         0.4324405780        0.3385886537 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.4602839701        1.4602839701       -3.7317312167
       2        1.8028436638        1.8028436638       -3.4977601627
guidesymcheck> suggest replacing atom        2 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24749 E=     -119.8183542934 steps=   61 RMS= 0.76710E-02                               t=     1510.1
guidesymcheck> suggest replacing atom       24 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24750 E=     -119.1433402508 steps=   42 RMS= 0.58577E-02                               t=     1510.1
guidesymcheck> mean and sd:         0.4210480865        0.3357588334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.0848521845        3.3585159760       -3.7190005911
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24751 E=    -118.927680255815     steps=  163 RMS= 0.75397E-02 Markov E=    -120.595722402880     t=     1510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24752 E=    -119.879476026850     steps=   64 RMS= 0.64718E-02 Markov E=    -120.595722402880     t=     1510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24753 E=    -120.684843591761     steps=  117 RMS= 0.68169E-02 Markov E=    -120.595722402880     t=     1510.3
guidesymopt> initial guidesym value for identity orientation=    -20.37543872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49860503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73586827     iterations=    13 aa      1.95629         1.08633       -0.481867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88745995     iterations=    21 aa      2.41489       -0.611679       -0.744902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42754940     iterations=     7 aa     -1.45136       -0.675793        -2.21363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46773646     iterations=    13 aa     -1.87939         1.37922         1.96886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53057956     iterations=    17 aa     -1.12591        0.822625E-01    0.637322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55593811     iterations=    20 aa    -0.509400        0.563324E-01    -2.69246    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49860503     iterations=    24 aa     -2.33671        0.372303E-01    0.756283    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88745995     iterations=     9 aa    -0.574412       -0.548976        0.397059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82594368     iterations=    14 aa     0.868836        0.566482       -0.549718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27787747     iterations=    11 aa      1.54675        -1.59943        0.156817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88745995     iterations=     8 aa      2.34101        0.437456       -0.357103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78781519     iterations=     9 aa     -1.46803        -1.24084        0.260604E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88745995     iterations=    14 aa    -0.805654       -0.103387       -0.805428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88745995     iterations=    11 aa     0.205637         2.53459        0.852857    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82594368     iterations=    20 aa     0.349220        -2.25972        0.959111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43299892     iterations=     8 aa      1.47788        -1.86231        -1.53731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68985861     iterations=     8 aa     -1.41313        -2.02322        0.519830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03720327     iterations=     9 aa    -0.637533        0.281770         1.00217    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49860503     iterations=    34 aa     0.905866       -0.276561        0.800196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03720327     iterations=     9 aa      1.05100        -2.24892       -0.167614    
guidesymopt> BEST orientation guidesym value     -21.49860503     for aa     0.9058660402       -0.2765611218        0.8001963716     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6848436     RMS=    0.6816921704E-02
guidesymcheck> mean and sd:         0.3823499501        0.3084500243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6975854950        1.6975854950       -3.6669963531
guidesymcheck> mean and sd:         0.4337116024        0.4557920388 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.9179527101        2.9586255348       -3.7444376747
      24        2.7167120787        4.4142975736       -3.6669963531
guidesymcheck> suggest replacing atom       24 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24754 E=     -120.6860259083 steps=   80 RMS= 0.70460E-02                               t=     1510.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24755 E=     -120.6882115089 steps=   69 RMS= 0.65231E-02                               t=     1510.5
guidesymcheck> new minimum improves the energy from     -120.6848436     to     -120.6882115    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24756 E=    -119.142212709448     steps=   93 RMS= 0.69348E-02 Markov E=    -120.688211508919     t=     1510.5
guidesymopt> initial guidesym value for identity orientation=    -20.36889697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43716677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72520845     iterations=     8 aa     -2.38303        0.778285       -0.618698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83828344     iterations=     9 aa     -1.16102        0.989006         2.72123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37312819     iterations=    17 aa      1.53981        0.367210        -2.47728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34297026     iterations=     9 aa     -1.40628        0.319215       -0.904605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72520845     iterations=     6 aa     -1.17629        -2.21653        0.625364    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47029910     iterations=    10 aa     -2.22714        0.475406        0.562684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51194099     iterations=     8 aa      1.39654       -0.502193        -1.29926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74518208     iterations=     8 aa     -1.09646        0.332294E-01    -1.76412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57316895     iterations=    14 aa     0.696012E-01   -0.246916        0.395069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74518208     iterations=     9 aa     -1.16252        0.419765        -2.31769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43227758     iterations=    11 aa     0.756619E-01    -2.06719         1.90372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88326441     iterations=     8 aa      2.41526       -0.665459       -0.763760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72520845     iterations=    10 aa     0.693830        0.244774       -0.770384E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55624452     iterations=    12 aa     -1.30620        0.970393         1.64249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10994407     iterations=    13 aa     -2.86162       -0.197528E-01    0.535909E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45041822     iterations=     9 aa     0.558352         1.80555        -1.83770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64989048     iterations=     8 aa      1.59040        0.571220        0.414459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51459082     iterations=    14 aa    -0.863093        0.753036       -0.578059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83828344     iterations=     9 aa     0.994512E-01     1.07622         1.09014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47336434     iterations=    12 aa    -0.312160        -2.68958         1.38695    
guidesymopt> BEST orientation guidesym value     -21.47029910     for aa     -2.227141791        0.4754058653        0.5626842758     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6882115     RMS=    0.6934795117E-02
guidesymcheck> mean and sd:         0.4279932373        0.4530180490 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.9474953801        1.9474953801       -3.7415953289
      24        2.7013687252        2.7013687252       -3.6640654406
guidesymcheck> suggest replacing atom       24 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24757 E=     -120.6866793715 steps=   78 RMS= 0.72480E-02                               t=     1510.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24758 E=     -119.8255429000 steps=   95 RMS= 0.55636E-02                               t=     1510.6
guidesymcheck> mean and sd:         0.3867314327        0.3219535446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.7437845371        4.4451532623       -3.5694325100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24759 E=    -119.822656373914     steps=   79 RMS= 0.57061E-02 Markov E=    -120.688211508919     t=     1510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24760 E=    -119.788881499172     steps=   63 RMS= 0.72471E-02 Markov E=    -120.688211508919     t=     1510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24761 E=    -120.473075319918     steps=   91 RMS= 0.64446E-02 Markov E=    -120.688211508919     t=     1510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24762 E=    -120.686145989665     steps=   60 RMS= 0.68949E-02 Markov E=    -120.688211508919     t=     1510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24763 E=    -118.346488921755     steps=  147 RMS= 0.79869E-02 Markov E=    -120.686145989665     t=     1510.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24764 E=    -120.686549809460     steps=   80 RMS= 0.73919E-02 Markov E=    -120.686145989665     t=     1510.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24765 E=    -118.352316074321     steps=  135 RMS= 0.79405E-02 Markov E=    -120.686549809460     t=     1511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24766 E=    -120.401075424271     steps=  177 RMS= 0.71656E-02 Markov E=    -120.686549809460     t=     1511.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24767 E=    -120.173269263861     steps=   68 RMS= 0.70112E-02 Markov E=    -120.686549809460     t=     1511.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24768 E=    -120.095230063890     steps=  133 RMS= 0.55632E-02 Markov E=    -120.686549809460     t=     1511.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24769 E=    -119.201778106746     steps=   95 RMS= 0.64096E-02 Markov E=    -120.686549809460     t=     1511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24770 E=    -120.731514057251     steps=   68 RMS= 0.75418E-02 Markov E=    -120.686549809460     t=     1511.3
guidesymopt> initial guidesym value for identity orientation=    -20.09230905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14630143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31470658     iterations=     9 aa    -0.653765       -0.645589       -0.714945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07604130     iterations=    11 aa     -1.12206        -2.27770        -1.09318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13586222     iterations=     8 aa     0.563807         1.80217       -0.559910    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14630143     iterations=    12 aa     0.504177         2.37476        -1.16158    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14630143     iterations=    11 aa    -0.802917         2.05498       -0.574240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07604130     iterations=    12 aa     0.936191        0.883396        -2.68085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23296896     iterations=    10 aa     -2.50446         1.63115        0.336354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59825380     iterations=    14 aa     -1.39457        0.881987       -0.975563    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14630143     iterations=     9 aa     -2.28613       -0.588873         1.03955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17046220     iterations=    12 aa     -1.11419        -1.86632        -1.49232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78880865     iterations=     7 aa     -2.57207        -1.34974        0.270246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38866716     iterations=    14 aa     0.402397         2.35409         1.21043    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14630143     iterations=    19 aa     -1.74700        -2.15768         1.50361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38866716     iterations=    11 aa     0.851232        -2.58574        -1.55684    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14630143     iterations=    13 aa      1.10831        0.484828         1.99982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70923295     iterations=     8 aa    -0.869585        -1.97482        0.765733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38465976     iterations=    18 aa    -0.304571        -1.54152       -0.528610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63905165     iterations=     8 aa    -0.192932       -0.724958         1.17197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17692287     iterations=    12 aa     -1.06306         2.07311        -1.32481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22563221     iterations=    17 aa     -1.37169       -0.334242        -1.66229    
guidesymopt> BEST orientation guidesym value     -21.14630143     for aa    -0.8029174103         2.054978902       -0.5742404632     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7315141     RMS=    0.7541819528E-02
guidesymcheck> mean and sd:         0.4130527282        0.3283453230 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4104319781        0.3298522348 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6597451457        2.3588847094       -3.4966228905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24771 E=    -119.864402422075     steps=   72 RMS= 0.68932E-02 Markov E=    -120.731514057251     t=     1511.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24772 E=    -120.706111686387     steps=   72 RMS= 0.79143E-02 Markov E=    -120.731514057251     t=     1511.4
guidesymopt> initial guidesym value for identity orientation=    -20.17403012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72212687    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98815823     iterations=    12 aa     0.575361         1.01478        -2.15087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72212687     iterations=    11 aa     0.972623        0.730839       -0.178597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82051242     iterations=    13 aa      1.01390        0.273234       -0.475338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42925398     iterations=    10 aa     0.319753        -2.27473         1.87558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39460086     iterations=     8 aa     0.850472        0.105084       -0.351270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27155361     iterations=     7 aa     -1.67935        0.600242        -2.51796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72212687     iterations=    14 aa      1.33900       -0.850692E-01    -1.39834    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12997743     iterations=    13 aa      1.02462       -0.106726         1.20840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98815823     iterations=     8 aa     0.643143        -2.14908       -0.410499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58333980     iterations=    10 aa      1.47225         1.58518       -0.843891E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72212687     iterations=    22 aa      1.02287        -2.10359         1.55588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82051242     iterations=     9 aa     -2.12012       -0.278509       -0.470010    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35759512     iterations=     9 aa      1.18512         2.57920       -0.444322E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41379809     iterations=    11 aa     0.551536         1.57113       -0.464270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41379809     iterations=    11 aa     -1.42672       -0.933516        -1.50238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29816008     iterations=    10 aa     -2.12912        0.485644        -2.15627    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12997743     iterations=    19 aa     0.410234       -0.894117       -0.695849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61012774     iterations=     7 aa     -1.69920        -2.47548        0.395207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82051242     iterations=    11 aa     0.803004        0.666433        0.304421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24038903     iterations=    10 aa     -1.33986         2.35093       -0.587591    
guidesymopt> BEST orientation guidesym value     -21.12997743     for aa      1.024619718       -0.1067262866         1.208398746     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7061117     RMS=    0.7914251159E-02
guidesymcheck> mean and sd:         0.4143896139        0.3162159946 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4289698277        1.4289698277       -3.3389472076
      24        1.5642103367        1.5642103367       -3.6893199816
guidesymcheck> suggest replacing atom       24 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24773 E=     -120.7070319494 steps=   45 RMS= 0.65593E-02                               t=     1511.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24774 E=     -120.0225250154 steps=   89 RMS= 0.78349E-02                               t=     1511.6
guidesymcheck> mean and sd:         0.4528865922        0.4840650255 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.4133607655        3.4170802058       -3.6999058592
      24        2.8740855140        4.4382958507       -3.6642000123
guidesymcheck> suggest replacing atom       24 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24775 E=     -120.7063610830 steps=   55 RMS= 0.61218E-02                               t=     1511.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24776 E=     -119.5310276836 steps=  106 RMS= 0.70953E-02                               t=     1511.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24777 E=    -119.437167962611     steps=  187 RMS= 0.53390E-02 Markov E=    -120.706111686387     t=     1511.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24778 E=    -120.186643096514     steps=   94 RMS= 0.55613E-02 Markov E=    -120.706111686387     t=     1511.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24779 E=    -119.278410200811     steps=   90 RMS= 0.75867E-02 Markov E=    -120.706111686387     t=     1511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24780 E=    -120.705515248150     steps=   61 RMS= 0.76289E-02 Markov E=    -120.706111686387     t=     1511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24781 E=    -120.125619222944     steps=   86 RMS= 0.49841E-02 Markov E=    -120.705515248150     t=     1511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24782 E=    -120.223027773460     steps=   84 RMS= 0.47867E-02 Markov E=    -120.705515248150     t=     1512.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24783 E=    -120.705866125006     steps=  108 RMS= 0.64207E-02 Markov E=    -120.705515248150     t=     1512.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24784 E=    -120.038597155074     steps=   83 RMS= 0.46059E-02 Markov E=    -120.705866125006     t=     1512.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24785 E=    -119.879845884532     steps=  191 RMS= 0.66756E-02 Markov E=    -120.705866125006     t=     1512.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24786 E=    -119.008178522776     steps=  102 RMS= 0.65924E-02 Markov E=    -120.705866125006     t=     1512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24787 E=    -120.386545096317     steps=   73 RMS= 0.69566E-02 Markov E=    -120.705866125006     t=     1512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24788 E=    -120.336669164890     steps=   60 RMS= 0.77300E-02 Markov E=    -120.705866125006     t=     1512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24789 E=    -120.170191296008     steps=   69 RMS= 0.74779E-02 Markov E=    -120.705866125006     t=     1512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24790 E=    -120.432320306184     steps=   79 RMS= 0.72568E-02 Markov E=    -120.705866125006     t=     1512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24791 E=    -119.959336119613     steps=   78 RMS= 0.51838E-02 Markov E=    -120.705866125006     t=     1512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24792 E=    -119.270077709875     steps=  127 RMS= 0.65638E-02 Markov E=    -120.705866125006     t=     1512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24793 E=    -120.311568023843     steps=   85 RMS= 0.68027E-02 Markov E=    -120.705866125006     t=     1512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24794 E=    -120.707319500554     steps=   78 RMS= 0.56237E-02 Markov E=    -120.705866125006     t=     1512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24795 E=    -119.600584989640     steps=   90 RMS= 0.75859E-02 Markov E=    -120.707319500554     t=     1512.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24796 E=    -120.369747193049     steps=  134 RMS= 0.76869E-02 Markov E=    -120.707319500554     t=     1512.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24797 E=    -120.440960452589     steps=   64 RMS= 0.64942E-02 Markov E=    -120.707319500554     t=     1512.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24798 E=    -119.460668002039     steps=   77 RMS= 0.74259E-02 Markov E=    -120.707319500554     t=     1512.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24799 E=    -119.069023933030     steps=   94 RMS= 0.58834E-02 Markov E=    -120.707319500554     t=     1512.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24800 E=    -120.451641507583     steps=   88 RMS= 0.63317E-02 Markov E=    -120.707319500554     t=     1513.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24801 E=    -120.524161304458     steps=  101 RMS= 0.70823E-02 Markov E=    -120.707319500554     t=     1513.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24802 E=    -119.606542452780     steps=   64 RMS= 0.68108E-02 Markov E=    -120.707319500554     t=     1513.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24803 E=    -120.417406728664     steps=  111 RMS= 0.70840E-02 Markov E=    -120.707319500554     t=     1513.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24804 E=    -119.869197813710     steps=  172 RMS= 0.70938E-02 Markov E=    -120.707319500554     t=     1513.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24805 E=    -120.321222706106     steps=  163 RMS= 0.77892E-02 Markov E=    -120.707319500554     t=     1513.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24806 E=    -120.650152794630     steps=   79 RMS= 0.78347E-02 Markov E=    -120.707319500554     t=     1513.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24807 E=    -120.128494751073     steps=   90 RMS= 0.75675E-02 Markov E=    -120.707319500554     t=     1513.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24808 E=    -120.592863424113     steps=   81 RMS= 0.77575E-02 Markov E=    -120.707319500554     t=     1513.5
guidesymopt> initial guidesym value for identity orientation=    -20.13410730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15824454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14800294     iterations=     5 aa     0.186223       -0.883595        0.728373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21017882     iterations=    10 aa      2.20896        0.815483        -1.55121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44112849     iterations=     7 aa    -0.739373        0.726712       -0.180655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45686585     iterations=    14 aa     0.943773E-01   -0.739438         1.60995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04134324     iterations=    10 aa    -0.609099        -1.62598        -1.42943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34201508     iterations=     9 aa      2.21727        -1.39460         1.24421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34201508     iterations=    12 aa     -2.64880        0.166429        -1.27781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35615576     iterations=    14 aa     -1.29458        -1.04391        -1.34768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54445019     iterations=     8 aa     0.247979        0.149102E-01    0.476239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80154839     iterations=    24 aa     -1.98003         1.50099        -1.29297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34201508     iterations=     8 aa     0.954308E-01    0.916965        0.337822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25602474     iterations=    11 aa    -0.765841        -2.44011        -1.71723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46349650     iterations=    19 aa    -0.651473E-01     2.45092        0.959583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54445019     iterations=     6 aa     -2.88809       -0.299807        0.100167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46349650     iterations=     6 aa      1.86698         1.24862       -0.612256E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84614068     iterations=    12 aa    -0.824336        0.451246        0.736465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28076136     iterations=    14 aa    -0.850480       -0.932089       -0.642422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84614068     iterations=     9 aa     0.948260        0.916862        -2.66119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25602474     iterations=    14 aa      1.34849        -1.49123       -0.620429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80154839     iterations=    22 aa     -2.11010         1.13310        -1.15918    
guidesymopt> BEST orientation guidesym value     -21.15824454     for aa    -0.5297644765        -1.192187476        -2.269100635     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5928634     RMS=    0.7757549345E-02
guidesymcheck> mean and sd:         0.4413233381        0.4005358710 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6654950504        1.6654950504       -3.3414862299
guidesymcheck> mean and sd:         0.4649155828        0.4403929490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.3448747760        3.8217971463       -3.6477558147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24809 E=    -119.980877229563     steps=  114 RMS= 0.68272E-02 Markov E=    -120.592863424113     t=     1513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24810 E=    -119.428802713593     steps=   93 RMS= 0.61458E-02 Markov E=    -120.592863424113     t=     1513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24811 E=    -119.603189451933     steps=   92 RMS= 0.70934E-02 Markov E=    -120.592863424113     t=     1513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24812 E=    -120.594116914470     steps=   56 RMS= 0.75040E-02 Markov E=    -120.592863424113     t=     1513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24813 E=    -120.165461294804     steps=  122 RMS= 0.72559E-02 Markov E=    -120.594116914470     t=     1513.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24814 E=    -121.156450161979     steps=  135 RMS= 0.79928E-02 Markov E=    -120.594116914470     t=     1513.8
guidesymopt> initial guidesym value for identity orientation=    -20.11602340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50455906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14219221     iterations=     8 aa      1.05390       -0.593063        -1.02052    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84519529     iterations=    12 aa     -2.19772        0.161406E-01    0.793208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31557016     iterations=     9 aa     -2.19495        0.971545E-02    0.482562E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55485774     iterations=    28 aa    -0.127004        0.698671        -1.14238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50455906     iterations=    18 aa      2.38250       -0.741857        -1.26718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42861837     iterations=    10 aa     -1.43382       -0.582488        0.302536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05767282     iterations=     6 aa     -1.66971         1.34426         2.07795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59036777     iterations=     7 aa     0.301997        0.217148E-01     1.23253    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19125067     iterations=     8 aa    -0.762211        -1.74724        0.935929    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84519529     iterations=    17 aa     0.788615       -0.692979       -0.733996E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53877510     iterations=     7 aa     0.920609       -0.878133        -2.37015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21837351     iterations=    12 aa     -1.35113        -1.19021        0.686882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05767282     iterations=    10 aa     -1.87761        0.905582        -2.12249    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55485774     iterations=    23 aa      2.45531       -0.616888        0.460940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25335667     iterations=     7 aa      1.92992        0.335288E-01     1.54024    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84519529     iterations=    18 aa     0.437356       -0.995213       -0.860918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41768053     iterations=    18 aa     -1.00417        -1.43713        -1.17048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42861837     iterations=     8 aa     -1.54348       -0.651189E-01   -0.242888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36740491     iterations=    10 aa     -2.62210        -1.30247        -1.32837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31557016     iterations=     7 aa     0.608870E-01     2.77482        -1.42170    
guidesymopt> BEST orientation guidesym value     -20.84519529     for aa     0.4373563777       -0.9952132297       -0.8609181278     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1564502     RMS=    0.7992758999E-02
guidesymcheck> mean and sd:         0.4761975045        0.3403437474 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.5593779737        1.5593779737       -3.6190002163
      49        1.7107544535        1.7107544535       -3.6652619925
guidesymcheck> suggest replacing atom       49 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24815 E=     -121.1787390829 steps=   46 RMS= 0.78907E-02                               t=     1513.9
guidesymcheck> suggest replacing atom       47 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24816 E=     -121.1775918381 steps=   47 RMS= 0.75995E-02                               t=     1513.9
guidesymcheck> mean and sd:         0.4576804947        0.2964268164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5094009522        1.7838176056       -2.9547070288
guidesymcheck> new minimum improves the energy from     -121.1564502     to     -121.1787391    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24817 E=    -120.853294396125     steps=   63 RMS= 0.75086E-02 Markov E=    -121.178739082877     t=     1514.0
guidesymopt> initial guidesym value for identity orientation=    -20.16070025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50460420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06570422     iterations=     7 aa      1.92063       -0.493886        -1.84014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63020081     iterations=     8 aa     0.233438        0.364010         3.05831    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72804920     iterations=    20 aa      1.36242        -1.61916       -0.306057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89268205     iterations=    12 aa     -2.10589        0.426166        0.581624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52902596     iterations=    14 aa     -2.63449        0.412393        -1.26787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72804920     iterations=     9 aa    -0.768221        0.705443       -0.230222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44334168     iterations=    16 aa    -0.563016         1.43224        0.350559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50460420     iterations=     8 aa    -0.104354        -1.14283         1.17993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56716405     iterations=    17 aa    -0.816059        -1.92482        0.273921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38848886     iterations=    14 aa    -0.348554         1.24429       -0.798297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52902596     iterations=    10 aa    -0.422514        0.912535         1.49027    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89268205     iterations=    10 aa     -2.12690        -1.21277         1.32137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34239312     iterations=    13 aa     0.878515       -0.402882       -0.692437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14863488     iterations=     9 aa     -1.30046        -1.63466        0.895525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17906438     iterations=     8 aa    -0.677606        0.319136E-01    -1.93919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17749374     iterations=    12 aa      1.78091        -1.83470        0.429798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72804920     iterations=     9 aa    -0.984024        0.369363        0.466308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14813406     iterations=     9 aa    -0.895339        -2.17300         1.86710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63020081     iterations=    10 aa     0.247771       -0.132465        0.104456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53252243     iterations=    22 aa     0.655965        0.710940        0.515751    
guidesymopt> BEST orientation guidesym value     -20.89268205     for aa     -2.105894829        0.4261655052        0.5816243078     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1787391     RMS=    0.7508645764E-02
guidesymcheck> mean and sd:         0.4523313573        0.2883483483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5558521813        1.5558521813       -2.9581296821
guidesymcheck> mean and sd:         0.4672879998        0.3191660661 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.4551595860        2.4595892076       -3.6740779862
      47        1.5725799462        2.1792759390       -3.6613486735
guidesymcheck> suggest replacing atom       47 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24818 E=     -121.1773611006 steps=   47 RMS= 0.78990E-02                               t=     1514.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24819 E=     -121.1776500530 steps=   40 RMS= 0.69958E-02                               t=     1514.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24820 E=    -119.683845681099     steps=  152 RMS= 0.73307E-02 Markov E=    -121.178739082877     t=     1514.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24821 E=    -121.176807961579     steps=   82 RMS= 0.77943E-02 Markov E=    -121.178739082877     t=     1514.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24822 E=    -120.532590238490     steps=   71 RMS= 0.70778E-02 Markov E=    -121.176807961579     t=     1514.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24823 E=    -121.178667381957     steps=   78 RMS= 0.62060E-02 Markov E=    -121.176807961579     t=     1514.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24824 E=    -120.348830961542     steps=   95 RMS= 0.75008E-02 Markov E=    -121.178667381957     t=     1514.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24825 E=    -121.178826877045     steps=   54 RMS= 0.61948E-02 Markov E=    -121.178667381957     t=     1514.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24826 E=    -120.217977455945     steps=  100 RMS= 0.45989E-02 Markov E=    -121.178826877045     t=     1514.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24827 E=    -120.815993037669     steps=   71 RMS= 0.64658E-02 Markov E=    -121.178826877045     t=     1514.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24828 E=    -120.221684456137     steps=   80 RMS= 0.51558E-02 Markov E=    -121.178826877045     t=     1514.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24829 E=    -121.097518693047     steps=   73 RMS= 0.52704E-02 Markov E=    -121.178826877045     t=     1514.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24830 E=    -120.202964160876     steps=   94 RMS= 0.76216E-02 Markov E=    -121.178826877045     t=     1514.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24831 E=    -121.177564590892     steps=   61 RMS= 0.75901E-02 Markov E=    -121.178826877045     t=     1514.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24832 E=    -120.775735714029     steps=  115 RMS= 0.67951E-02 Markov E=    -121.177564590892     t=     1514.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24833 E=    -119.950650305279     steps=  153 RMS= 0.69494E-02 Markov E=    -121.177564590892     t=     1514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24834 E=    -118.442555997560     steps=  115 RMS= 0.69849E-02 Markov E=    -121.177564590892     t=     1514.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24835 E=    -119.816702975480     steps=  121 RMS= 0.66986E-02 Markov E=    -121.177564590892     t=     1514.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24836 E=    -121.005873936060     steps=   82 RMS= 0.71628E-02 Markov E=    -121.177564590892     t=     1515.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24837 E=    -119.880949150318     steps=   79 RMS= 0.63769E-02 Markov E=    -121.177564590892     t=     1515.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24838 E=    -119.082374319497     steps=   72 RMS= 0.56542E-02 Markov E=    -121.177564590892     t=     1515.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24839 E=    -120.030709396029     steps=   57 RMS= 0.67393E-02 Markov E=    -121.177564590892     t=     1515.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24840 E=    -121.195643651862     steps=   68 RMS= 0.70971E-02 Markov E=    -121.177564590892     t=     1515.2
guidesymopt> initial guidesym value for identity orientation=    -20.00069716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45291845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60471896     iterations=    10 aa      1.31859       -0.826378         2.73068    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96049832     iterations=     9 aa     0.834353       -0.687991        0.547147E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62135876     iterations=    18 aa    -0.491720        0.406526        0.931986E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20061012     iterations=    19 aa      2.70299       -0.876674E-01   -0.885436    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96049832     iterations=    11 aa     -1.09090        -1.21001        -2.71369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47439294     iterations=    10 aa     0.112724         1.95647       -0.107894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40706146     iterations=     9 aa     0.554771         1.23428       -0.325763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60471896     iterations=     9 aa    -0.999830       -0.444167        -1.07150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86461603     iterations=    22 aa     0.632836E-01    -1.04210        -1.23605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36186045     iterations=    15 aa      2.00127        0.913205        0.705851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62135876     iterations=    13 aa     0.104702        0.739465        -1.86902    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96049832     iterations=    30 aa     0.683050       -0.844441       -0.307419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30971243     iterations=     9 aa      2.19993        -1.22088       -0.610538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79530712     iterations=    14 aa     0.592171         1.29551        -2.43719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60471896     iterations=    10 aa    -0.835593       -0.645742       -0.639338    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96049832     iterations=     8 aa     -1.19391        -1.18392        -2.79416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50538132     iterations=    11 aa     0.419069        -2.32390        0.975573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40582427     iterations=    19 aa     0.915670        -2.19618        0.829072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79530712     iterations=    15 aa    -0.524794        0.939428       -0.812210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27156295     iterations=     7 aa      1.64133       -0.302208         1.37713    
guidesymopt> BEST orientation guidesym value     -20.96049832     for aa     0.6830497198       -0.8444414402       -0.3074190507     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1956437     RMS=    0.7097131627E-02
guidesymcheck> mean and sd:         0.4791546777        0.3493690279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6585773977        1.6585773977       -3.6723025788
guidesymcheck> mean and sd:         0.4589974571        0.3122654927 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24841 E=    -119.943903815839     steps=   77 RMS= 0.65112E-02 Markov E=    -121.195643651862     t=     1515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24842 E=    -121.196873105354     steps=   63 RMS= 0.67523E-02 Markov E=    -121.195643651862     t=     1515.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24843 E=    -119.801261140846     steps=  183 RMS= 0.76569E-02 Markov E=    -121.196873105354     t=     1515.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24844 E=    -120.851645901947     steps=   67 RMS= 0.64809E-02 Markov E=    -121.196873105354     t=     1515.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24845 E=    -121.183598591682     steps=   85 RMS= 0.64490E-02 Markov E=    -121.196873105354     t=     1515.5
guidesymopt> initial guidesym value for identity orientation=    -19.97959998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36226433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32815452     iterations=    11 aa      1.42967         1.16352        -1.40603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17484879     iterations=     9 aa     0.656130         2.60646        0.938561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31405643     iterations=    11 aa     -1.75569        0.805999       -0.155584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29631622     iterations=    10 aa    -0.860769       -0.962439        -1.67579    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97015303     iterations=    21 aa     0.908239         2.25326        -1.35144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57774359     iterations=    18 aa     -1.52447        -1.57010       -0.486757E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06192054     iterations=     9 aa     0.620949E-01    -2.46694         1.82727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65144346     iterations=     9 aa      1.33975        -1.63182       -0.303827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24183143     iterations=    12 aa    -0.780403        0.727218E-01    -1.77145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38462122     iterations=    10 aa     0.942463        -1.01010         2.43846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65144346     iterations=    23 aa      1.94494       -0.816068        0.281008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38462122     iterations=    13 aa     0.127533        -1.09879         1.34376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45864493     iterations=    13 aa    -0.935218         2.93005       -0.803835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31405643     iterations=    20 aa     0.533776         1.72243         2.59956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38462122     iterations=    17 aa     0.853068         1.95982        0.253807    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97015303     iterations=     8 aa     0.804302       -0.709486        0.360200E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26910998     iterations=    10 aa     0.846289         1.01013       -0.637049    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97015303     iterations=    16 aa     0.691421       -0.823408       -0.233640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65341297     iterations=    12 aa     -1.16070       -0.178689         1.85230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57774359     iterations=    10 aa     -1.03338        -1.94317        0.268919    
guidesymopt> BEST orientation guidesym value     -20.97015303     for aa     0.6914210515       -0.8234084185       -0.2336404004     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1835986     RMS=    0.6448952566E-02
guidesymcheck> mean and sd:         0.4480248590        0.3143743537 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089970820        0.2522663107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.1723363811        2.3845089544       -3.8434208028
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24846 E=    -120.099329450154     steps=  195 RMS= 0.63549E-02 Markov E=    -121.183598591682     t=     1515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24847 E=    -120.120983242199     steps=   72 RMS= 0.77405E-02 Markov E=    -121.183598591682     t=     1515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24848 E=    -120.004973683395     steps=   89 RMS= 0.78410E-02 Markov E=    -121.183598591682     t=     1515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24849 E=    -119.338883331411     steps=   73 RMS= 0.68466E-02 Markov E=    -121.183598591682     t=     1515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24850 E=    -121.200137675448     steps=   62 RMS= 0.73440E-02 Markov E=    -121.183598591682     t=     1515.8
guidesymopt> initial guidesym value for identity orientation=    -20.00505100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98279658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35597185     iterations=    12 aa     0.289922E-01    -1.50919       -0.794214E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35597185     iterations=    12 aa     -1.86898        0.627616         1.71219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39443920     iterations=    16 aa      2.21729        0.307048       -0.580050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36413218     iterations=    14 aa      1.56479        -2.52056       -0.126736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20647200     iterations=     7 aa     0.818542        0.624774         1.43750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20647200     iterations=     8 aa     -1.88579        -1.38615        0.815995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43314864     iterations=    16 aa      2.31535        -1.28677        -1.46867    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98279658     iterations=     9 aa    -0.377616        -1.25651        -1.98040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43314864     iterations=    15 aa      1.22807         1.73222        0.764544E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21621203     iterations=    20 aa      1.96760         1.32613       -0.766548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55986765     iterations=    15 aa     0.303352        0.131791         2.10528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39443920     iterations=    15 aa     -1.04189        0.520718E-01    -1.29268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62720637     iterations=    21 aa     -2.30058       -0.237369       -0.805422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55986765     iterations=    10 aa      1.25609         2.78313       -0.407860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54331814     iterations=     6 aa    -0.718409       -0.295286         2.19700    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98279658     iterations=    22 aa     0.282350        -1.09663        -1.03507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09561477     iterations=    10 aa     0.844636         1.64564        -1.38285    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98279658     iterations=    10 aa     -2.12528        0.314780        0.718419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45814277     iterations=    15 aa     0.948289         1.51761         1.28546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36413218     iterations=    19 aa      2.14104        -2.03367       -0.576026E-01
guidesymopt> BEST orientation guidesym value     -20.98279658     for aa      1.163849780       -0.3250148977E-01     1.278548750     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2001377     RMS=    0.7344025149E-02
guidesymcheck> mean and sd:         0.4455754276        0.3139770295 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4086809448        0.2547468100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24851 E=    -120.033091228780     steps=   88 RMS= 0.59194E-02 Markov E=    -121.200137675448     t=     1515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24852 E=    -119.588455540235     steps=   82 RMS= 0.70976E-02 Markov E=    -121.200137675448     t=     1515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24853 E=    -121.117212157772     steps=   65 RMS= 0.56502E-02 Markov E=    -121.200137675448     t=     1515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24854 E=    -121.197016779294     steps=   79 RMS= 0.66819E-02 Markov E=    -121.200137675448     t=     1516.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.06017435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99425313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64283765     iterations=    15 aa      2.90286        -1.13035         1.51596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29512875     iterations=     8 aa      1.27564        -1.97376        -1.65156    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99425313     iterations=    17 aa      1.10686         1.12850         2.64687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57519224     iterations=     8 aa      2.36545         2.09691       -0.420572    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99425313     iterations=    15 aa      1.22027        0.416831         1.89595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70986977     iterations=    15 aa    -0.820419        -2.37021        -1.35595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64283765     iterations=     8 aa      1.06139        0.390429E-01    -1.47647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45189537     iterations=     9 aa      1.96231        -1.79794        -1.37001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44598483     iterations=     7 aa     0.364283       -0.630087        -2.76440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41013540     iterations=    18 aa      2.82864       -0.847726        0.801092E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46401777     iterations=     9 aa    -0.224028        -1.01958        0.738797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44598483     iterations=     8 aa     0.515487       -0.244011        -1.60100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63235051     iterations=    12 aa      1.52004        -1.74297        0.104605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41803522     iterations=    10 aa    -0.990967        0.734241        0.352262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45189537     iterations=    14 aa     -1.01170       -0.822152E-01    -1.07829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48884153     iterations=    10 aa      1.60755       -0.397588       -0.616844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27501246     iterations=     6 aa    -0.893172         2.40932       -0.142464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33783282     iterations=    15 aa    -0.389144         1.31496        0.980118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41013540     iterations=    14 aa      2.96921        0.285538        0.180879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64283765     iterations=    10 aa    -0.647941        -2.12970        0.484229    
guidesymopt> BEST orientation guidesym value     -20.99425313     for aa      1.106859282         1.128495076         2.646869744     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1970168     RMS=    0.6681905594E-02
guidesymcheck> mean and sd:         0.4496640586        0.3216628569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4093466411        0.2572873829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24855 E=    -121.048151925722     steps=  106 RMS= 0.77972E-02 Markov E=    -121.197016779294     t=     1516.1
guidesymopt> initial guidesym value for identity orientation=    -19.89145104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05876446    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05876446     iterations=    12 aa      1.02870         1.39610         2.82439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18572473     iterations=     7 aa      1.42325        0.434758        -1.67201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65119949     iterations=    30 aa      1.18709       -0.153377        -1.80305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18572473     iterations=    17 aa    -0.997986        -1.58999       -0.388699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60731900     iterations=    14 aa     -1.79814        -1.73293        -1.68360    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05876446     iterations=     8 aa     0.353856        -1.08710       -0.929696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41198336     iterations=    13 aa     0.328311        -1.45513        0.268369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72438850     iterations=    14 aa     0.927066        -1.93408       -0.248310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19194489     iterations=     9 aa    -0.816600         2.36379        -1.25092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32671495     iterations=    13 aa     -1.24286       -0.654775        -1.55433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60731900     iterations=     8 aa     -1.06785        -2.00473        -1.40117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26359303     iterations=     8 aa     -1.59656        -1.52739        0.340257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13983697     iterations=     8 aa    -0.540315         1.74790         2.23188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41198336     iterations=    11 aa      1.67342       -0.644645         1.77972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43219758     iterations=    10 aa     -1.63719        -2.25676       -0.768313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62359152     iterations=     7 aa    -0.726818        0.461333        0.260225    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05876446     iterations=    26 aa    -0.795466         1.93334       -0.548801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31584909     iterations=     9 aa      2.13875         1.16707        0.244826    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13098661     iterations=    10 aa     0.710266         2.95836        0.353863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37611830     iterations=     8 aa    -0.640467         2.59096        0.765548    
guidesymopt> BEST orientation guidesym value     -21.05876446     for aa     -2.119673361        0.2504271178        0.7561326921     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0481519     RMS=    0.7797220789E-02
guidesymcheck> mean and sd:         0.4101986908        0.2905144715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4062170009        1.4062170009       -3.5329803703
guidesymcheck> mean and sd:         0.4281035558        0.3251935601 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.4050761355        2.0206887723       -3.5089521967
      46        1.4118275292        1.7314682024       -3.7258701050
guidesymcheck> suggest replacing atom       46 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24856 E=     -120.3590757661 steps=   82 RMS= 0.79939E-02                               t=     1516.2
guidesymcheck> suggest replacing atom       24 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24857 E=     -119.9695953539 steps=   83 RMS= 0.76577E-02                               t=     1516.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24858 E=    -119.936604417789     steps=  116 RMS= 0.77822E-02 Markov E=    -121.048151925722     t=     1516.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24859 E=    -119.573414389562     steps=   85 RMS= 0.69085E-02 Markov E=    -121.048151925722     t=     1516.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24860 E=    -121.049144074501     steps=   82 RMS= 0.76978E-02 Markov E=    -121.048151925722     t=     1516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24861 E=    -119.989578286451     steps=   69 RMS= 0.78096E-02 Markov E=    -121.049144074501     t=     1516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24862 E=    -120.968797223745     steps=   59 RMS= 0.72324E-02 Markov E=    -121.049144074501     t=     1516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24863 E=    -120.288353895852     steps=  116 RMS= 0.71959E-02 Markov E=    -121.049144074501     t=     1516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24864 E=    -119.380856085412     steps=  109 RMS= 0.74175E-02 Markov E=    -121.049144074501     t=     1516.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24865 E=    -119.471375766484     steps=   74 RMS= 0.79380E-02 Markov E=    -121.049144074501     t=     1516.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24866 E=    -121.047529217649     steps=   88 RMS= 0.68382E-02 Markov E=    -121.049144074501     t=     1516.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24867 E=    -120.455692415246     steps=  108 RMS= 0.68988E-02 Markov E=    -121.047529217649     t=     1516.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24868 E=    -120.389779888150     steps=  109 RMS= 0.60639E-02 Markov E=    -121.047529217649     t=     1516.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24869 E=    -119.927054905139     steps=   77 RMS= 0.78917E-02 Markov E=    -121.047529217649     t=     1516.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24870 E=    -121.047631011486     steps=   86 RMS= 0.74495E-02 Markov E=    -121.047529217649     t=     1516.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24871 E=    -121.050070060104     steps=   77 RMS= 0.47610E-02 Markov E=    -121.047631011486     t=     1517.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24872 E=    -120.354784030227     steps=  111 RMS= 0.52177E-02 Markov E=    -121.050070060104     t=     1517.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24873 E=    -120.116997855177     steps=   78 RMS= 0.50328E-02 Markov E=    -121.050070060104     t=     1517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24874 E=    -120.435111230025     steps=   80 RMS= 0.66322E-02 Markov E=    -121.050070060104     t=     1517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24875 E=    -121.049737936106     steps=   59 RMS= 0.66827E-02 Markov E=    -121.050070060104     t=     1517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24876 E=    -119.736079151202     steps=   69 RMS= 0.60119E-02 Markov E=    -121.049737936106     t=     1517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24877 E=    -118.696399976598     steps=  119 RMS= 0.69955E-02 Markov E=    -121.049737936106     t=     1517.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24878 E=    -120.982737024671     steps=   50 RMS= 0.72379E-02 Markov E=    -121.049737936106     t=     1517.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24879 E=    -120.083095363241     steps=   59 RMS= 0.50093E-02 Markov E=    -121.049737936106     t=     1517.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24880 E=    -120.544206454551     steps=   58 RMS= 0.79939E-02 Markov E=    -121.049737936106     t=     1517.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24881 E=    -120.298403266933     steps=   79 RMS= 0.67076E-02 Markov E=    -121.049737936106     t=     1517.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24882 E=    -120.494444143094     steps=  104 RMS= 0.77209E-02 Markov E=    -121.049737936106     t=     1517.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24883 E=    -119.565464890959     steps=   95 RMS= 0.78656E-02 Markov E=    -121.049737936106     t=     1517.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24884 E=    -118.954701794009     steps=  109 RMS= 0.53974E-02 Markov E=    -121.049737936106     t=     1517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24885 E=    -119.327957201477     steps=  102 RMS= 0.54085E-02 Markov E=    -121.049737936106     t=     1517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24886 E=    -119.099530912453     steps=  123 RMS= 0.58438E-02 Markov E=    -121.049737936106     t=     1517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24887 E=    -121.082751385540     steps=   50 RMS= 0.59563E-02 Markov E=    -121.049737936106     t=     1517.7
guidesymopt> initial guidesym value for identity orientation=    -19.83799660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37666150    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89814659     iterations=    21 aa     -2.06989        0.546136        0.609063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89409389     iterations=    12 aa     -1.93402        0.670322        0.418663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46579536     iterations=     8 aa     -1.01161        -1.77892        0.189220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35821694     iterations=    15 aa      1.89445         1.38404       -0.730447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03079282     iterations=    12 aa     0.616079       -0.695466         1.08023    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43316381     iterations=    22 aa      1.59372        0.160446       -0.102315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77837865     iterations=    14 aa    -0.980122       -0.261845         1.85966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43316381     iterations=     7 aa      1.55475       -0.589495       -0.813775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46579536     iterations=     8 aa     -1.62658        -1.25587       -0.305653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43316381     iterations=    11 aa     -1.10628        -1.20741         1.03848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77837865     iterations=    13 aa     0.542519        -2.29596       -0.610438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43316381     iterations=    10 aa     -1.32821       -0.847375        0.634741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05774599     iterations=     9 aa     0.766748        0.783151         1.40421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21061767     iterations=     7 aa      2.36732        0.490200       -0.160486E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46579536     iterations=    12 aa     -1.62073        -1.26262       -0.300270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77837865     iterations=    10 aa      2.25056       -0.604861        0.492817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10340765     iterations=     6 aa    -0.490044E-01   -0.319032         2.51310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14917411     iterations=     9 aa     0.994204       -0.210995        -1.24120    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11782902     iterations=    14 aa     -2.50648         1.60777        -2.09853    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89814659     iterations=    13 aa      1.16089       -0.289552E-02     1.36772    
guidesymopt> BEST orientation guidesym value     -20.89814659     for aa      1.160888832       -0.2895520698E-02     1.367720198     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0827514     RMS=    0.5956266600E-02
guidesymcheck> mean and sd:         0.4686174070        0.3734278871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.9593495798        1.9593495798       -3.6194803895
guidesymcheck> mean and sd:         0.4436918693        0.3070820805 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24888 E=    -120.321419206702     steps=   91 RMS= 0.74462E-02 Markov E=    -121.082751385540     t=     1517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24889 E=    -119.589226623388     steps=   92 RMS= 0.75332E-02 Markov E=    -121.082751385540     t=     1517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24890 E=    -121.082430164894     steps=   76 RMS= 0.61057E-02 Markov E=    -121.082751385540     t=     1517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24891 E=    -121.099358089985     steps=  112 RMS= 0.54884E-02 Markov E=    -121.082430164894     t=     1518.0
guidesymopt> initial guidesym value for identity orientation=    -19.71824162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55029419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15242065     iterations=     9 aa     -1.00409         1.05280         1.10854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27748411     iterations=    16 aa     -1.19397         1.41671        -1.55810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23445532     iterations=     9 aa      2.67560         1.77761       -0.362305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19884070     iterations=    12 aa    -0.402746       -0.816850       -0.284043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92058179     iterations=     8 aa    -0.609191E-02    -1.45351        -2.70243    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55029419     iterations=    12 aa      1.61042         1.44712       -0.187689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92133102     iterations=    10 aa    -0.744358        0.458348E-01   -0.511765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43274530     iterations=    21 aa     0.937423        0.582002       -0.637822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43274530     iterations=     8 aa     0.866746        -2.15450         1.20565    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82954949     iterations=    12 aa     0.817223       -0.639517        0.213157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43274530     iterations=    10 aa      1.22981        0.724742E-02    -1.60871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06552225     iterations=     8 aa      2.98847        0.121676        0.297612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23445532     iterations=    20 aa     -1.16340         2.68999       -0.190843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27748411     iterations=     7 aa     0.638920        -1.95737        -2.09069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58337447     iterations=    10 aa      2.06884       -0.961343        0.307175    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58337447     iterations=    11 aa    -0.964141        -2.42307        -1.15304    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82954949     iterations=    15 aa     0.682368       -0.779939       -0.128611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48268466     iterations=     8 aa     0.352641        -1.94836       -0.627756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48268466     iterations=    13 aa    -0.603449        -2.05435        -1.19972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55029419     iterations=    12 aa     -2.23029         1.68406         1.49450    
guidesymopt> BEST orientation guidesym value     -20.82954949     for aa     0.6823683443       -0.7799391956       -0.1286111147     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0993581     RMS=    0.5488433313E-02
guidesymcheck> mean and sd:         0.4833134709        0.4081242780 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.9607282097        1.9607282097       -3.4187846896
      24        2.0771191089        2.0771191089       -3.5402343182
guidesymcheck> suggest replacing atom       24 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24892 E=     -119.8818477747 steps=   80 RMS= 0.66370E-02                               t=     1518.1
guidesymcheck> suggest replacing atom        8 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24893 E=     -121.0987383160 steps=   39 RMS= 0.72140E-02                               t=     1518.1
guidesymcheck> mean and sd:         0.4676087617        0.3429394834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5128289522        3.4735571618       -3.4040775288
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24894 E=    -119.336382944952     steps=  120 RMS= 0.50136E-02 Markov E=    -121.099358089985     t=     1518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24895 E=    -121.052271228125     steps=   61 RMS= 0.56031E-02 Markov E=    -121.099358089985     t=     1518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24896 E=    -120.984981710040     steps=   79 RMS= 0.74826E-02 Markov E=    -121.099358089985     t=     1518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24897 E=    -120.525633873434     steps=   78 RMS= 0.70168E-02 Markov E=    -121.099358089985     t=     1518.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24898 E=    -120.042712169420     steps=  132 RMS= 0.73173E-02 Markov E=    -121.099358089985     t=     1518.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24899 E=    -121.181132456367     steps=  124 RMS= 0.74810E-02 Markov E=    -121.099358089985     t=     1518.4
guidesymopt> initial guidesym value for identity orientation=    -19.67291755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18080102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33045389     iterations=    11 aa     -1.53588        0.712947       -0.935426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32142052     iterations=    11 aa     0.346400         1.02660        0.625719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09333004     iterations=    14 aa    -0.111441       -0.905782        0.225469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57268858     iterations=    12 aa    -0.129745         1.25904       -0.927590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33045389     iterations=     9 aa      1.45478       -0.711758       -0.994726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37934465     iterations=     6 aa    -0.683512       -0.715239       -0.170642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33045389     iterations=     8 aa     -1.38048         1.12404        -1.29838    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57755094     iterations=    14 aa     0.431954         1.10539        -1.89326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33045389     iterations=    24 aa     0.544950        -2.26065         2.23308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18731420     iterations=    12 aa     0.930492        -2.88668        0.451566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09333004     iterations=    10 aa    -0.924832       -0.451263        -1.61096    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67336860     iterations=    12 aa      2.10510         1.82782        -1.60672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22537763     iterations=    16 aa    -0.532000       -0.547402         1.05845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24136660     iterations=    16 aa      2.36833        0.924603       -0.398326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32142052     iterations=    16 aa    -0.534090         1.17212         1.95081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25133723     iterations=     9 aa     0.281962        0.172504         2.42355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32142052     iterations=    21 aa    -0.575633E-02     1.14210         1.21633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57755094     iterations=    12 aa    -0.206421         1.01022       -0.867289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24136660     iterations=    12 aa     0.355525       -0.730013         2.22969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98722980     iterations=    11 aa     0.169427        -1.87471        0.459232    
guidesymopt> BEST orientation guidesym value     -20.67336860     for aa      2.105096918         1.827817515        -1.606724257     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1811325     RMS=    0.7480969328E-02
guidesymcheck> mean and sd:         0.4567375576        0.3055826796 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4764347713        0.3281250478 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5007489273        2.2096907311       -3.4365852764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24900 E=    -120.916945383909     steps=   77 RMS= 0.64044E-02 Markov E=    -121.181132456367     t=     1518.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24901 E=    -119.537098024539     steps=  129 RMS= 0.69763E-02 Markov E=    -121.181132456367     t=     1518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24902 E=    -120.091718531795     steps=  183 RMS= 0.72920E-02 Markov E=    -121.181132456367     t=     1518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24903 E=    -119.169895638662     steps=  154 RMS= 0.62886E-02 Markov E=    -121.181132456367     t=     1518.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24904 E=    -121.182026632906     steps=   68 RMS= 0.53868E-02 Markov E=    -121.181132456367     t=     1518.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24905 E=    -120.195941423585     steps=  172 RMS= 0.53621E-02 Markov E=    -121.182026632906     t=     1518.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24906 E=    -121.085092885984     steps=   62 RMS= 0.48209E-02 Markov E=    -121.182026632906     t=     1518.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24907 E=    -120.460999018771     steps=   55 RMS= 0.50347E-02 Markov E=    -121.182026632906     t=     1518.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24908 E=    -119.924398842645     steps=  107 RMS= 0.63908E-02 Markov E=    -121.182026632906     t=     1519.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24909 E=    -121.146218386976     steps=   88 RMS= 0.64555E-02 Markov E=    -121.182026632906     t=     1519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24910 E=    -120.370460466092     steps=  115 RMS= 0.77492E-02 Markov E=    -121.182026632906     t=     1519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24911 E=    -120.361158070767     steps=   75 RMS= 0.56347E-02 Markov E=    -121.182026632906     t=     1519.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24912 E=    -120.383401101331     steps=  134 RMS= 0.66012E-02 Markov E=    -121.182026632906     t=     1519.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24913 E=    -121.145882510973     steps=   70 RMS= 0.61879E-02 Markov E=    -121.182026632906     t=     1519.3
guidesymopt> initial guidesym value for identity orientation=    -19.86108573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77975197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18058210     iterations=    12 aa     -1.12425         1.29269        0.972724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49556110     iterations=     6 aa      2.29635         1.09193         1.39977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99181723     iterations=    11 aa     -1.75407         2.56262       -0.465955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11235766     iterations=    14 aa     0.671013        0.293359       -0.968483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43001824     iterations=    13 aa     0.683783        -1.87144        -1.95780    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04597660     iterations=    14 aa    -0.706501        -1.15739        -2.39214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04597660     iterations=     9 aa     -2.30733       -0.378390         1.03961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55459090     iterations=     7 aa     0.900902        -1.03689         2.47907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48912982     iterations=    14 aa     0.756609        0.687162       -0.320365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48912982     iterations=    13 aa     0.403721        0.944785        0.463020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04032205     iterations=    13 aa      2.85143        0.835002        0.374737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77975197     iterations=     9 aa      1.82409         2.19678         1.33862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55459090     iterations=    12 aa      1.31183         1.69431        0.249146E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55459090     iterations=     9 aa      2.29041        -1.27934        -1.41052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18058210     iterations=    16 aa     -1.50477       -0.968569        -1.65506    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01897335     iterations=    10 aa    -0.276541        0.154598        -1.14835    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04597660     iterations=    11 aa     0.792025       -0.628916        0.184966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18058210     iterations=    12 aa     -1.31045         1.16786         1.15831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19422174     iterations=    11 aa     0.523430E-01   -0.722084         1.33808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20067312     iterations=     9 aa     -2.31130        0.409489E-01    -1.73669    
guidesymopt> BEST orientation guidesym value     -21.04597660     for aa     -2.307325045       -0.3783902399         1.039608398     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1458825     RMS=    0.6187895751E-02
guidesymcheck> mean and sd:         0.4089294990        0.3157526660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4144503527        0.3271106333 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24914 E=    -121.145927585619     steps=   73 RMS= 0.75218E-02 Markov E=    -121.145882510973     t=     1519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24915 E=    -119.982657898136     steps=   85 RMS= 0.55454E-02 Markov E=    -121.145927585619     t=     1519.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24916 E=    -121.203164854391     steps=   75 RMS= 0.73604E-02 Markov E=    -121.145927585619     t=     1519.4
guidesymopt> initial guidesym value for identity orientation=    -19.72585849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95635644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85417837     iterations=    14 aa    -0.949251         1.46293        -1.08139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12117753     iterations=    17 aa     -1.48075         2.29729        -1.39203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80146724     iterations=     9 aa    -0.313484        0.907873        -2.33619    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95635644     iterations=    22 aa     0.778245       -0.638585        0.188369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24957053     iterations=     9 aa    -0.338508E-01     1.07606         1.25106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19581804     iterations=    11 aa      1.40585        0.782228        0.661762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19581804     iterations=     8 aa    -0.664124        -1.75126         1.68742    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95635644     iterations=    21 aa     -2.30458       -0.163741        0.963180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97957469     iterations=    10 aa    -0.876416        0.620334        -2.98738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85751763     iterations=    29 aa    -0.898075         1.28129        0.109246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95508564     iterations=    16 aa    -0.738934E-01    0.284318        -1.28071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12117753     iterations=    20 aa     -1.10972        -1.98067        0.625428    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95635644     iterations=     9 aa     -2.32087       -0.541924         1.11581    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95635644     iterations=    20 aa     -1.99711        0.850911        0.450697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38642947     iterations=    15 aa     -1.19905        0.444960        -2.22914    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95635644     iterations=    11 aa      2.36381         1.67878        -1.57226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12117753     iterations=    15 aa     -2.15148       -0.512148       -0.287345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46114638     iterations=    12 aa      1.68037        -1.61348        0.194873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85751763     iterations=     8 aa     -1.58485        0.537464         1.08825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19581804     iterations=    11 aa    -0.880943         1.68734        -1.75373    
guidesymopt> BEST orientation guidesym value     -20.95635644     for aa     -2.304579541       -0.1637408544        0.9631802416     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2031649     RMS=    0.7360368734E-02
guidesymcheck> mean and sd:         0.4284866854        0.3595643583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5126702599        1.5126702599       -3.5527263485
guidesymcheck> mean and sd:         0.4186750945        0.3321757480 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24917 E=    -121.149624701717     steps=   87 RMS= 0.50646E-02 Markov E=    -121.203164854391     t=     1519.5
guidesymopt> initial guidesym value for identity orientation=    -19.82959968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81307322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41203777     iterations=    16 aa    -0.271843E-01     1.09250         1.24185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97296475     iterations=    14 aa     0.412544       -0.146093        -2.88173    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50057591     iterations=    15 aa      1.12975       -0.955024         2.73946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50565490     iterations=     9 aa      2.23689       -0.206163        0.922055    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07500498     iterations=    12 aa    -0.274770        -1.16333        -1.86407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81307322     iterations=    14 aa     0.447950        -2.33506       -0.690318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14603834     iterations=    16 aa     0.892266        0.128605       -0.929804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16097609     iterations=     6 aa     -1.16588         1.21969         1.00571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05810414     iterations=    15 aa     0.512873       -0.136885        -1.37118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13291581     iterations=    12 aa      2.37784        0.856993       -0.517004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97358885     iterations=     8 aa      1.17049       -0.993686         1.54759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50565490     iterations=    18 aa     -2.73379        -1.19436        -1.65249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25045055     iterations=     9 aa      1.29160        -1.41809        -1.15040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81307322     iterations=    24 aa      2.41084        0.364196        0.849111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41203777     iterations=    10 aa      1.68323        -1.96376         1.40969    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07500498     iterations=    15 aa     -1.25858         1.73171       -0.204876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11378175     iterations=    15 aa     -2.46275         1.46495       -0.920515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38801350     iterations=     8 aa      1.35142       -0.988245        -1.10443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14603834     iterations=    24 aa     0.242076        0.898612         1.24446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42957098     iterations=    14 aa      3.19547        0.606291       -0.322797    
guidesymopt> BEST orientation guidesym value     -21.07500498     for aa    -0.2747703474        -1.163329082        -1.864070584     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1496247     RMS=    0.5064583406E-02
guidesymcheck> mean and sd:         0.3976574681        0.3180700771 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4049864972        0.3353582011 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24918 E=    -120.560113871747     steps=  112 RMS= 0.56882E-02 Markov E=    -121.149624701717     t=     1519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24919 E=    -120.589461861547     steps=   63 RMS= 0.71079E-02 Markov E=    -121.149624701717     t=     1519.7
guidesymopt> initial guidesym value for identity orientation=    -19.95292230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05330609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40207827     iterations=     8 aa     0.438794         2.95937       -0.306165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66765499     iterations=    14 aa    -0.829289        0.269315         1.27417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66765499     iterations=    16 aa    -0.228979E-01    0.850280        -1.04250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47307955     iterations=    19 aa    -0.267981         1.08940         1.70076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03060127     iterations=    19 aa     0.188931        -1.85342       -0.329195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40207827     iterations=     9 aa     0.106516       -0.226940       -0.798277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40207827     iterations=     8 aa     0.423018         2.96070       -0.304995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48395300     iterations=     7 aa     -1.38272       -0.820488        0.710437    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05330609     iterations=    14 aa     0.878372       -0.543438        0.326245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55997842     iterations=     9 aa      2.31656        0.210092       -0.875863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19390413     iterations=    10 aa      1.23853        -1.06947         1.21638    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05330609     iterations=     7 aa     -1.11171         1.82031       -0.343394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55997842     iterations=    16 aa      1.47492         1.60267       -0.755912E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66765499     iterations=    10 aa     -2.49595        -1.50548        -1.24840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03060127     iterations=    10 aa      2.15585       -0.221130         1.47695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55997842     iterations=    11 aa    -0.812107       -0.545566       -0.555312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02919683     iterations=     9 aa     0.814924        -1.51934       -0.379928E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77913055     iterations=    10 aa      1.42306        -1.80186       -0.216503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09066537     iterations=    15 aa     0.324181         1.32684       -0.107303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77913055     iterations=    13 aa    -0.515529        0.691684       -0.443486    
guidesymopt> BEST orientation guidesym value     -21.05330609     for aa      1.107809895        0.8887341229         2.483359694     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5894619     RMS=    0.7107898651E-02
guidesymcheck> mean and sd:         0.4163023589        0.2934664284 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4433334744        0.3584307544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9845142007        2.6880308953       -3.8085525510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24920 E=    -120.894628998345     steps=   79 RMS= 0.77404E-02 Markov E=    -120.589461861547     t=     1519.8
guidesymopt> initial guidesym value for identity orientation=    -19.89015585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55686223    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32767297     iterations=     8 aa     -1.13166        0.316243        -2.08330    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55686223     iterations=    13 aa      1.29535        0.391531         1.52892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39037572     iterations=    12 aa    -0.172038        -2.30862        0.644224    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55686223     iterations=    18 aa     0.114781         2.19796        -1.29359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35734098     iterations=    10 aa     0.508684        0.957776        0.274873    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70447601     iterations=    14 aa     -1.81853        -2.05886         1.45333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39037572     iterations=    16 aa     0.750865        -2.34050         1.00470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13913895     iterations=    21 aa    -0.636048        0.394326         2.16067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05069249     iterations=    14 aa    -0.720506       -0.233585        0.461962    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70447601     iterations=    16 aa     0.383619       -0.936335       -0.907316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03461928     iterations=     7 aa      1.72052        -1.41571         1.45110    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70447601     iterations=    20 aa     0.950395       -0.299034        0.702402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47129783     iterations=    11 aa      2.11232         1.09776         1.24761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24010586     iterations=    19 aa     0.808259        -1.60444       -0.181846E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09941987     iterations=    10 aa      1.54880         1.43076        0.861798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18104334     iterations=    11 aa      1.33821         1.27372        -1.25152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95637109     iterations=     7 aa    -0.782411       -0.452032        -2.08028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39037572     iterations=    13 aa    -0.661943        0.984831         2.32034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39037572     iterations=    12 aa      1.71678        -2.05678         1.28452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09941987     iterations=     8 aa     0.818736         2.17618         1.36863    
guidesymopt> BEST orientation guidesym value     -20.70447601     for aa     0.9503953043       -0.2990343938        0.7024022990     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8946290     RMS=    0.7740355274E-02
guidesymcheck> mean and sd:         0.4221359623        0.2818880069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.2767772270        1.2767772270       -3.3614340033
       8        1.3430183005        1.3430183005       -3.3911581909
guidesymcheck> suggest replacing atom        8 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24921 E=     -120.0794839223 steps=   90 RMS= 0.69108E-02                               t=     1519.8
guidesymcheck> suggest replacing atom       46 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      24922 E=     -119.9163208486 steps=   45 RMS= 0.74728E-02                               t=     1519.9
guidesymcheck> mean and sd:         0.4433122988        0.3089142811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4049704650        2.0144999943       -3.6176607434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24923 E=    -118.617663011643     steps=   78 RMS= 0.76002E-02 Markov E=    -120.894628998345     t=     1519.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24924 E=    -119.908878930673     steps=   82 RMS= 0.56493E-02 Markov E=    -120.894628998345     t=     1520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24925 E=    -120.577671569724     steps=   68 RMS= 0.76719E-02 Markov E=    -120.894628998345     t=     1520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24926 E=    -119.800147879632     steps=   96 RMS= 0.75913E-02 Markov E=    -120.894628998345     t=     1520.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24927 E=    -119.766867541290     steps=   97 RMS= 0.71057E-02 Markov E=    -120.894628998345     t=     1520.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24928 E=    -120.902093283940     steps=   75 RMS= 0.79889E-02 Markov E=    -120.894628998345     t=     1520.2
guidesymopt> initial guidesym value for identity orientation=    -19.88030009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82231507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82231507     iterations=     9 aa     0.209838        -1.03656        -1.21461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92029895     iterations=     9 aa     0.407859       -0.324843        0.591912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01038870     iterations=    17 aa    -0.660427        0.448937E-01   -0.258535E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02462426     iterations=    21 aa     -2.51853         1.80383       -0.407657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85714827     iterations=     9 aa     0.932790        0.454657        0.963006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28459870     iterations=     9 aa    -0.466139E-01    -1.02687         1.18658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12012342     iterations=    10 aa      1.54238        -1.93771        -1.81771    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82231507     iterations=    18 aa      1.10780        0.399915         1.90289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09888437     iterations=    11 aa     -1.37873        0.296629       -0.962939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50886861     iterations=     9 aa      2.08448        -1.09168        0.553787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05186918     iterations=     8 aa     0.899076         1.24174       -0.888825    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82231507     iterations=    12 aa    -0.441739        -3.30676         1.50697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02861800     iterations=    15 aa    -0.683077        -2.04263         1.30970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47045215     iterations=    11 aa    -0.326635        0.864461        -1.00555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10538708     iterations=    14 aa    -0.825763        -1.75740        -1.28949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12012342     iterations=     9 aa    -0.166744        -1.39899         1.42514    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82231507     iterations=    11 aa      1.07925        0.598843E-01     1.38696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37431775     iterations=     7 aa    -0.305905         2.12743        -2.16157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37431775     iterations=     8 aa     -1.21409        -1.13886         1.05023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28459870     iterations=    11 aa    -0.583521       -0.765469        0.752482E-01
guidesymopt> BEST orientation guidesym value     -20.82231507     for aa     0.2098380840        -1.036559477        -1.214609199     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9020933     RMS=    0.7988930583E-02
guidesymcheck> mean and sd:         0.4100428633        0.2642800815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.2341426528        1.2341426528       -3.3590057767
guidesymcheck> mean and sd:         0.4403611278        0.3213326830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6760766388        2.1856492783       -3.6718363552
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24929 E=    -119.948330515183     steps=   67 RMS= 0.65097E-02 Markov E=    -120.902093283940     t=     1520.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24930 E=    -120.246058894628     steps=   80 RMS= 0.60650E-02 Markov E=    -120.902093283940     t=     1520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24931 E=    -120.270494087995     steps=   81 RMS= 0.48465E-02 Markov E=    -120.902093283940     t=     1520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24932 E=    -120.123769824423     steps=  132 RMS= 0.76103E-02 Markov E=    -120.902093283940     t=     1520.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24933 E=    -120.173330173490     steps=  158 RMS= 0.71718E-02 Markov E=    -120.902093283940     t=     1520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24934 E=    -120.486937663666     steps=   93 RMS= 0.79155E-02 Markov E=    -120.902093283940     t=     1520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24935 E=    -120.573785225730     steps=   77 RMS= 0.61816E-02 Markov E=    -120.902093283940     t=     1520.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24936 E=    -120.595076676895     steps=  112 RMS= 0.73098E-02 Markov E=    -120.902093283940     t=     1520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24937 E=    -120.900774014644     steps=   66 RMS= 0.77604E-02 Markov E=    -120.902093283940     t=     1520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24938 E=    -120.751865347353     steps=   79 RMS= 0.46588E-02 Markov E=    -120.900774014644     t=     1520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24939 E=    -120.189592660989     steps=   77 RMS= 0.68875E-02 Markov E=    -120.900774014644     t=     1520.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24940 E=    -120.901888549275     steps=   62 RMS= 0.67060E-02 Markov E=    -120.900774014644     t=     1520.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24941 E=    -119.721540266375     steps=   93 RMS= 0.79587E-02 Markov E=    -120.901888549275     t=     1520.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24942 E=    -120.310419656740     steps=   74 RMS= 0.76912E-02 Markov E=    -120.901888549275     t=     1520.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24943 E=    -121.248949751259     steps=  125 RMS= 0.79702E-02 Markov E=    -120.901888549275     t=     1521.0
guidesymopt> initial guidesym value for identity orientation=    -19.90523229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93409242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63477583     iterations=    13 aa     0.734818         1.08592        -2.68653    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93409242     iterations=     9 aa     0.740097       -0.611349       -0.170362E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99593796     iterations=    13 aa     0.130293        -1.47004        0.799956E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26291306     iterations=    12 aa    -0.845898        0.877992        -2.55570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70956399     iterations=    14 aa      1.05084        0.527065E-01    -1.49364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44402518     iterations=     8 aa      2.97407         1.40867       -0.327249    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93409242     iterations=    12 aa    -0.396001         2.26526       -0.786242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12398966     iterations=    13 aa    -0.277222        -1.12713        0.875407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15678985     iterations=     6 aa    -0.991921        0.782493        -1.25605    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93409242     iterations=    13 aa      1.14714         2.35101        -1.32677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99662589     iterations=    10 aa     -1.00305         2.78496        0.782132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98710963     iterations=    12 aa     0.196688         3.17169        0.248911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98710963     iterations=     9 aa      2.84767       -0.874223        0.121844E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42127124     iterations=    11 aa     -1.72668        -1.53458         1.55757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34960044     iterations=     8 aa     -1.38708       -0.853459        0.714779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38291683     iterations=    11 aa     -1.50219        -2.09291        -1.14777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92033507     iterations=     8 aa     -1.42536         1.51254        -1.33315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11676309     iterations=     9 aa      1.45149       -0.909513        0.660813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98761430     iterations=    10 aa      1.50425         1.83777       -0.774225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26291306     iterations=     8 aa      1.76330         1.42048        0.879882E-01
guidesymopt> BEST orientation guidesym value     -20.93409242     for aa      1.147135735         2.351010173        -1.326767783     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2489498     RMS=    0.7970210320E-02
guidesymcheck> mean and sd:         0.4301742590        0.3333887921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7961396924        1.7961396924       -3.5512624916
guidesymcheck> mean and sd:         0.4125452302        0.2984324845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5206094804        2.5604110357       -3.4475931610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24944 E=    -119.793502193107     steps=  155 RMS= 0.70256E-02 Markov E=    -121.248949751259     t=     1521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24945 E=    -120.641580346868     steps=  104 RMS= 0.60208E-02 Markov E=    -121.248949751259     t=     1521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24946 E=    -121.280674989597     steps=   80 RMS= 0.76727E-02 Markov E=    -121.248949751259     t=     1521.2
guidesymopt> initial guidesym value for identity orientation=    -19.94109245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05729319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05729319     iterations=    12 aa    -0.279622         2.28187       -0.839570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51797628     iterations=    11 aa      2.26642       -0.370047        0.560861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60495606     iterations=    21 aa      1.09114        -1.03473        -2.87099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60495606     iterations=    13 aa     -1.57311        -1.50967       -0.117428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25404576     iterations=    22 aa      1.01886       -0.203794E-02   -0.971504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60495606     iterations=    11 aa      1.13192       -0.210980        -1.91236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43573923     iterations=    11 aa    -0.674398        0.785560        0.532795E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04150600     iterations=     8 aa     0.129792E-01    0.739967E-01   -0.997160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50805683     iterations=     7 aa     -2.02982        -2.27411        0.379535    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05729319     iterations=     8 aa    -0.920554         2.01158       -0.512424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12680981     iterations=     7 aa     -1.17638       -0.146892        0.121595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60495606     iterations=    11 aa     0.231590        0.970179        0.861213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51797628     iterations=    11 aa     -1.58955        -2.26453        -1.34459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10583231     iterations=    13 aa     -1.73904        -1.33671        -2.12271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44415006     iterations=     9 aa     0.327604        -2.28112         2.26416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01564660     iterations=     7 aa    -0.266511        0.376272E-01   -0.409304    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05729319     iterations=    16 aa     -2.30385       -0.455360        0.964640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97011506     iterations=    10 aa      2.41872         1.14899       -0.209034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97011506     iterations=     7 aa     -2.12908         2.18831        0.749007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77402608     iterations=    16 aa     -1.44097        -2.14409       -0.407895    
guidesymopt> BEST orientation guidesym value     -21.05729319     for aa    -0.9205536409         2.011577149       -0.5124240096     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2806750     RMS=    0.7672695240E-02
guidesymcheck> mean and sd:         0.4408542090        0.3537499546 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8454433710        1.8454433710       -3.6432423270
guidesymcheck> mean and sd:         0.4030116037        0.2883641140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.2766848257        1.9706029594       -3.8098316272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24947 E=    -121.434000688734     steps=  108 RMS= 0.62233E-02 Markov E=    -121.280674989597     t=     1521.3
guidesymopt> initial guidesym value for identity orientation=    -19.59921070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44631427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60862936     iterations=     8 aa     -1.56534         1.30516         1.82480    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44631427     iterations=    14 aa     -1.56153        -2.63122         1.44757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04698932     iterations=    17 aa      1.59420        -2.41775        -1.38811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12405684     iterations=    12 aa      2.35280        -1.11926        -1.29699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99909324     iterations=    21 aa     -1.10551         1.39167        0.945062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15728586     iterations=    18 aa     -2.17295       -0.621872       -0.635748    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30088360     iterations=    15 aa     0.706959         1.33148        -1.90125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00453501     iterations=     7 aa     -2.30387         2.21485       -0.399022    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44631427     iterations=    13 aa     0.190534       -0.941553        -1.03232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14851970     iterations=    12 aa     -1.07423         1.43724        -1.49976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15728586     iterations=     8 aa     0.450580        0.852766        0.428456    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48823694     iterations=    11 aa     -1.02742        0.379512         1.03728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15728586     iterations=    10 aa     0.418900        -2.33424        0.959786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84670038     iterations=    12 aa     -1.33666        0.735265        -2.30550    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48823694     iterations=    23 aa      1.89264         2.24959         1.64095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75214377     iterations=    13 aa     -1.07102       -0.695264        -1.76320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15728586     iterations=    11 aa     -2.39645        0.516968        -1.11148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12405684     iterations=    16 aa    -0.457424       -0.839687        0.369442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15728586     iterations=     7 aa     0.220980        0.968924        0.909456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05150435     iterations=     8 aa     0.262027       -0.978926E-01    0.760365E-01
guidesymopt> BEST orientation guidesym value     -20.48823694     for aa      1.892644555         2.249591966         1.640954550     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4340007     RMS=    0.6223340710E-02
guidesymcheck> mean and sd:         0.5100529891        0.4513623070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        3.0726491587        3.0726491587       -3.4265138924
guidesymcheck> mean and sd:         0.5242003038        0.4580995104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.6695366276        2.8609616801       -3.3566589823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24948 E=    -120.971490663117     steps=   60 RMS= 0.52296E-02 Markov E=    -121.434000688734     t=     1521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24949 E=    -119.840229632293     steps=   85 RMS= 0.75842E-02 Markov E=    -121.434000688734     t=     1521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24950 E=    -121.434300174879     steps=   51 RMS= 0.66960E-02 Markov E=    -121.434000688734     t=     1521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24951 E=    -120.652400039843     steps=   62 RMS= 0.64835E-02 Markov E=    -121.434300174879     t=     1521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24952 E=    -121.435233476515     steps=   55 RMS= 0.55463E-02 Markov E=    -121.434300174879     t=     1521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24953 E=    -121.433845762907     steps=   73 RMS= 0.75350E-02 Markov E=    -121.435233476515     t=     1521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24954 E=    -120.689850955917     steps=   97 RMS= 0.77329E-02 Markov E=    -121.433845762907     t=     1521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24955 E=    -121.432801592963     steps=   55 RMS= 0.78797E-02 Markov E=    -121.433845762907     t=     1521.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24956 E=    -121.433854899298     steps=   81 RMS= 0.69325E-02 Markov E=    -121.432801592963     t=     1521.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24957 E=    -119.834044507827     steps=   97 RMS= 0.75309E-02 Markov E=    -121.433854899298     t=     1521.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24958 E=    -120.570844037759     steps=   88 RMS= 0.74546E-02 Markov E=    -121.433854899298     t=     1521.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24959 E=    -120.243235132000     steps=   83 RMS= 0.63916E-02 Markov E=    -121.433854899298     t=     1521.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24960 E=    -121.434427452671     steps=   68 RMS= 0.61801E-02 Markov E=    -121.433854899298     t=     1521.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24961 E=    -119.266063314912     steps=  135 RMS= 0.76586E-02 Markov E=    -121.434427452671     t=     1522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24962 E=    -120.891028198415     steps=   76 RMS= 0.47120E-02 Markov E=    -121.434427452671     t=     1522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24963 E=    -120.449868898748     steps=  103 RMS= 0.63805E-02 Markov E=    -121.434427452671     t=     1522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24964 E=    -119.571025714183     steps=   73 RMS= 0.58363E-02 Markov E=    -121.434427452671     t=     1522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24965 E=    -121.433510120827     steps=   52 RMS= 0.75674E-02 Markov E=    -121.434427452671     t=     1522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24966 E=    -119.968637050252     steps=   64 RMS= 0.62201E-02 Markov E=    -121.433510120827     t=     1522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24967 E=    -121.433873791038     steps=   51 RMS= 0.56736E-02 Markov E=    -121.433510120827     t=     1522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24968 E=    -119.733149398717     steps=  101 RMS= 0.64185E-02 Markov E=    -121.433873791038     t=     1522.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24969 E=    -121.047608789503     steps=   74 RMS= 0.79224E-02 Markov E=    -121.433873791038     t=     1522.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24970 E=    -120.955596627999     steps=  157 RMS= 0.64884E-02 Markov E=    -121.433873791038     t=     1522.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24971 E=    -120.442708085076     steps=  109 RMS= 0.42428E-02 Markov E=    -121.433873791038     t=     1522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24972 E=    -121.434155041710     steps=   73 RMS= 0.58651E-02 Markov E=    -121.433873791038     t=     1522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24973 E=    -121.434031839617     steps=   81 RMS= 0.57554E-02 Markov E=    -121.434155041710     t=     1522.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24974 E=    -120.200655044793     steps=   97 RMS= 0.66079E-02 Markov E=    -121.434031839617     t=     1522.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24975 E=    -119.892045161295     steps=   99 RMS= 0.64878E-02 Markov E=    -121.434031839617     t=     1522.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24976 E=    -120.437072303150     steps=   88 RMS= 0.62668E-02 Markov E=    -121.434031839617     t=     1522.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24977 E=    -120.539021282172     steps=  133 RMS= 0.75522E-02 Markov E=    -121.434031839617     t=     1522.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24978 E=    -121.433765033996     steps=   56 RMS= 0.70245E-02 Markov E=    -121.434031839617     t=     1522.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24979 E=    -121.089913856830     steps=   83 RMS= 0.51850E-02 Markov E=    -121.433765033996     t=     1522.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24980 E=    -120.870739636554     steps=   97 RMS= 0.61263E-02 Markov E=    -121.433765033996     t=     1522.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24981 E=    -121.434097018606     steps=   56 RMS= 0.55838E-02 Markov E=    -121.433765033996     t=     1523.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24982 E=    -120.612942658333     steps=   55 RMS= 0.67124E-02 Markov E=    -121.434097018606     t=     1523.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24983 E=    -121.026825205571     steps=   62 RMS= 0.74699E-02 Markov E=    -121.434097018606     t=     1523.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24984 E=    -120.762902462425     steps=  118 RMS= 0.75226E-02 Markov E=    -121.434097018606     t=     1523.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24985 E=    -121.068555740547     steps=   52 RMS= 0.70293E-02 Markov E=    -121.434097018606     t=     1523.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24986 E=    -120.977901795164     steps=   95 RMS= 0.58766E-02 Markov E=    -121.434097018606     t=     1523.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24987 E=    -120.391006994347     steps=   94 RMS= 0.79360E-02 Markov E=    -121.434097018606     t=     1523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24988 E=    -120.113877374695     steps=   91 RMS= 0.75777E-02 Markov E=    -121.434097018606     t=     1523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24989 E=    -120.348777983277     steps=   63 RMS= 0.68992E-02 Markov E=    -121.434097018606     t=     1523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24990 E=    -120.218881668501     steps=  112 RMS= 0.55855E-02 Markov E=    -121.434097018606     t=     1523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24991 E=    -120.591351749548     steps=   83 RMS= 0.79902E-02 Markov E=    -121.434097018606     t=     1523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24992 E=    -119.489126157466     steps=  118 RMS= 0.59961E-02 Markov E=    -121.434097018606     t=     1523.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24993 E=    -119.812553397512     steps=  112 RMS= 0.79344E-02 Markov E=    -121.434097018606     t=     1523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24994 E=    -120.556339580347     steps=  120 RMS= 0.68475E-02 Markov E=    -121.434097018606     t=     1523.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24995 E=    -120.208626134758     steps=   62 RMS= 0.78803E-02 Markov E=    -121.434097018606     t=     1523.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24996 E=    -120.314607812063     steps=  109 RMS= 0.63638E-02 Markov E=    -121.434097018606     t=     1523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24997 E=    -121.434042809621     steps=   70 RMS= 0.66182E-02 Markov E=    -121.434097018606     t=     1523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24998 E=    -120.869052342194     steps=   92 RMS= 0.63385E-02 Markov E=    -121.434042809621     t=     1523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      24999 E=    -121.378716345284     steps=   68 RMS= 0.37167E-02 Markov E=    -121.434042809621     t=     1523.9
guidesymopt> initial guidesym value for identity orientation=    -19.64169886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52001224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19633561     iterations=    10 aa     -2.20479       -0.534529       -0.683850    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53037626     iterations=    13 aa     0.819331         1.04748        -2.28257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19633561     iterations=    11 aa     -1.64899        -1.43492       -0.157922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42242505     iterations=    15 aa      1.41432        -1.60989       -0.185057    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53037626     iterations=    11 aa    -0.664434        0.774319        0.163097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42242505     iterations=     9 aa     -1.11493       -0.208249         1.58759    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53037626     iterations=    13 aa      2.28628       -0.211236        0.971316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72902927     iterations=     9 aa      2.34996        0.672388        -1.17817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28115358     iterations=     6 aa    -0.922708        -1.46836         1.41235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91048946     iterations=    11 aa     0.490277       -0.371801        -1.95027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42242505     iterations=    11 aa      2.06606         1.52412         1.36837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86134751     iterations=    11 aa     0.928777         1.36639       -0.743651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19633561     iterations=    15 aa     0.623373        0.730161        0.162791E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28115358     iterations=    12 aa     -1.41805        0.789697       -0.946332    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78218750     iterations=     8 aa      1.49053         1.20370        0.487766E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88375784     iterations=    10 aa    -0.313324        0.560217         1.13780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82270563     iterations=    12 aa      1.68854       -0.767414        -2.56487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42242505     iterations=    13 aa    -0.908218        0.448424        0.426667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03193459     iterations=     9 aa      2.21249        -1.83100        0.134660    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53037626     iterations=    14 aa      2.33185       -0.240478E-01     1.05279    
guidesymopt> BEST orientation guidesym value     -20.53037626     for aa      2.286280776       -0.2112361004        0.9713157866     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3787163     RMS=    0.3716691736E-02
guidesymcheck> mean and sd:         0.5208454149        0.4536128850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.7550564806        2.7550564806       -3.3877754709
guidesymcheck> mean and sd:         0.5344825887        0.4800864337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.9730563818        3.0908028248       -3.4242036546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25000 E=    -120.571830424032     steps=   72 RMS= 0.63322E-02 Markov E=    -121.378716345284     t=     1524.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25001 E=    -119.889348628877     steps=   99 RMS= 0.77659E-02 Markov E=    -121.378716345284     t=     1524.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25002 E=    -120.866840464979     steps=   91 RMS= 0.70493E-02 Markov E=    -121.378716345284     t=     1524.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25003 E=    -121.434524439032     steps=   65 RMS= 0.46613E-02 Markov E=    -121.378716345284     t=     1524.1
guidesymopt> initial guidesym value for identity orientation=    -19.62721255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55686122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20833484     iterations=    21 aa     0.912380         2.02489        0.311151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20833484     iterations=    17 aa     -2.17589         1.78625         1.42674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19345213     iterations=    14 aa      2.16400        -1.79442         1.46156    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55686122     iterations=    23 aa    -0.163107E-01    -1.00879        -1.52438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32219003     iterations=     9 aa     -1.30731       -0.998374        0.896432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09703537     iterations=    10 aa    -0.280002       -0.915768         1.09913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20833484     iterations=    15 aa      1.87222         1.19902       -0.330650    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55686122     iterations=    10 aa     -2.36405        0.289068E-01    0.783302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23025670     iterations=     9 aa     -1.04350        0.888493        0.531511    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95298377     iterations=    11 aa    -0.305815        0.569750E-01     1.64679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95298377     iterations=    16 aa      1.89557        -2.15200        0.655188E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52365744     iterations=    12 aa     -1.26658       -0.627124         2.50111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20833484     iterations=     8 aa      1.38924         1.71031        0.236791E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00575082     iterations=    10 aa     -1.96802       -0.279352        -2.20407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52365744     iterations=    16 aa      1.74898        -1.24874        0.396712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32219003     iterations=    13 aa    -0.550956        -1.84242         1.79437    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55686122     iterations=    23 aa      1.92940         2.05516        -1.36988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20833484     iterations=     8 aa     0.803252         2.07872        0.370984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96243664     iterations=    14 aa      1.03067        -2.85233        0.802034    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55686122     iterations=    14 aa      1.03956        0.370529         2.02874    
guidesymopt> BEST orientation guidesym value     -20.55686122     for aa    -0.1631070778E-01    -1.008788208        -1.524383219     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4345244     RMS=    0.4661324332E-02
guidesymcheck> mean and sd:         0.4937754683        0.3037027158 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5052387200        0.3373516331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5494324907        1.9157908505       -3.6835009042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25004 E=    -119.161654588678     steps=   75 RMS= 0.77029E-02 Markov E=    -121.434524439032     t=     1524.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25005 E=    -120.523232207927     steps=   80 RMS= 0.50099E-02 Markov E=    -121.434524439032     t=     1524.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25006 E=    -119.187735426279     steps=   90 RMS= 0.74755E-02 Markov E=    -121.434524439032     t=     1524.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25007 E=    -120.430025950594     steps=  107 RMS= 0.69782E-02 Markov E=    -121.434524439032     t=     1524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25008 E=    -120.069578674845     steps=  147 RMS= 0.70515E-02 Markov E=    -121.434524439032     t=     1524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25009 E=    -120.469411933757     steps=   69 RMS= 0.64808E-02 Markov E=    -121.434524439032     t=     1524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25010 E=    -119.612031395210     steps=   93 RMS= 0.73851E-02 Markov E=    -121.434524439032     t=     1524.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25011 E=    -120.142939057039     steps=   78 RMS= 0.77007E-02 Markov E=    -121.434524439032     t=     1524.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25012 E=    -120.710048114481     steps=   78 RMS= 0.79920E-02 Markov E=    -121.434524439032     t=     1524.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25013 E=    -121.434299828854     steps=   54 RMS= 0.66024E-02 Markov E=    -121.434524439032     t=     1524.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25014 E=    -120.885447797719     steps=   81 RMS= 0.79684E-02 Markov E=    -121.434299828854     t=     1524.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25015 E=    -121.276679956741     steps=   91 RMS= 0.62980E-02 Markov E=    -121.434299828854     t=     1524.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25016 E=    -120.816524394647     steps=  132 RMS= 0.70046E-02 Markov E=    -121.434299828854     t=     1524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25017 E=    -120.361159140030     steps=   67 RMS= 0.61961E-02 Markov E=    -121.434299828854     t=     1524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25018 E=    -121.433263128574     steps=   91 RMS= 0.74881E-02 Markov E=    -121.434299828854     t=     1524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25019 E=    -120.332444920421     steps=   56 RMS= 0.62917E-02 Markov E=    -121.433263128574     t=     1524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25020 E=    -121.433835488169     steps=   99 RMS= 0.78469E-02 Markov E=    -121.433263128574     t=     1525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25021 E=    -120.803026733588     steps=  113 RMS= 0.75727E-02 Markov E=    -121.433835488169     t=     1525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25022 E=    -119.463160968129     steps=  132 RMS= 0.78333E-02 Markov E=    -121.433835488169     t=     1525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25023 E=    -121.433868443089     steps=   53 RMS= 0.71522E-02 Markov E=    -121.433835488169     t=     1525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25024 E=    -121.094008032266     steps=   75 RMS= 0.79556E-02 Markov E=    -121.433868443089     t=     1525.2
guidesymopt> initial guidesym value for identity orientation=    -19.55194027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51544346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97367208     iterations=    12 aa     -2.94982        0.172338       -0.283218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34644879     iterations=    10 aa     -2.37302         1.03388        -1.29549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97367208     iterations=    11 aa    -0.739304        -2.81891        0.194216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75604046     iterations=    14 aa     -2.58960       -0.392986       -0.130761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15029868     iterations=    16 aa    -0.130989       -0.664232        0.761260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66501996     iterations=     7 aa      1.01626        0.470409        0.779512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97367208     iterations=    11 aa     -2.90063        0.718050       -0.329327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89431717     iterations=    14 aa     -1.40346       -0.918414        -1.58263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34644879     iterations=    14 aa     -2.41412        0.518522        -1.14345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23475114     iterations=     8 aa    -0.477249       -0.781418        0.645011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46059522     iterations=     8 aa      1.58561        0.226255        0.790535E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01680657     iterations=     9 aa     0.220131       -0.209102       -0.468065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34813257     iterations=     9 aa    -0.515018        0.921352       -0.221396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78266966     iterations=    10 aa      1.71031        0.814267       -0.243110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82463463     iterations=     7 aa     -1.10333        0.224585       -0.447671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34644879     iterations=    11 aa      1.14549       -0.295038        -2.07069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82463463     iterations=    10 aa    -0.206240        -1.50004         2.38589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34813257     iterations=    13 aa     -1.72344        -1.88834        -1.45676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78266966     iterations=     8 aa     -1.34190        0.673918        -1.83421    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51544346     iterations=    10 aa     0.569617         2.23403       -0.881379    
guidesymopt> BEST orientation guidesym value     -20.51544346     for aa     -1.206124396       -0.8030180073        -2.704488318     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0940080     RMS=    0.7955594723E-02
guidesymcheck> mean and sd:         0.5089844346        0.4387618618 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8903627212        1.8903627212       -3.8995743215
guidesymcheck> mean and sd:         0.5150525610        0.4280431035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8342565746        2.4870232310       -3.6771607331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25025 E=    -121.093917567962     steps=   99 RMS= 0.62453E-02 Markov E=    -121.094008032266     t=     1525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25026 E=    -120.345703487624     steps=   58 RMS= 0.63277E-02 Markov E=    -121.093917567962     t=     1525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25027 E=    -120.767850732223     steps=   82 RMS= 0.62325E-02 Markov E=    -121.093917567962     t=     1525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25028 E=    -119.676665393897     steps=  102 RMS= 0.79792E-02 Markov E=    -121.093917567962     t=     1525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25029 E=    -120.604601243608     steps=   66 RMS= 0.75349E-02 Markov E=    -121.093917567962     t=     1525.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25030 E=    -121.094326235950     steps=   72 RMS= 0.63409E-02 Markov E=    -121.093917567962     t=     1525.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25031 E=    -118.573960233844     steps=  106 RMS= 0.69982E-02 Markov E=    -121.094326235950     t=     1525.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25032 E=    -118.921928224845     steps=  106 RMS= 0.73303E-02 Markov E=    -121.094326235950     t=     1525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25033 E=    -120.185838990356     steps=  101 RMS= 0.76113E-02 Markov E=    -121.094326235950     t=     1525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25034 E=    -121.093891066185     steps=   69 RMS= 0.61925E-02 Markov E=    -121.094326235950     t=     1525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25035 E=    -120.148890265031     steps=   81 RMS= 0.70551E-02 Markov E=    -121.093891066185     t=     1525.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25036 E=    -121.093349366760     steps=   61 RMS= 0.72815E-02 Markov E=    -121.093891066185     t=     1525.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25037 E=    -121.094228422201     steps=   79 RMS= 0.75503E-02 Markov E=    -121.093349366760     t=     1525.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25038 E=    -120.725678457679     steps=   72 RMS= 0.72260E-02 Markov E=    -121.094228422201     t=     1525.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25039 E=    -119.492649038516     steps=  160 RMS= 0.51217E-02 Markov E=    -121.094228422201     t=     1526.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25040 E=    -119.916900738393     steps=   67 RMS= 0.71946E-02 Markov E=    -121.094228422201     t=     1526.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25041 E=    -119.382361983522     steps=   94 RMS= 0.76286E-02 Markov E=    -121.094228422201     t=     1526.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25042 E=    -120.103113425066     steps=  129 RMS= 0.69478E-02 Markov E=    -121.094228422201     t=     1526.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25043 E=    -120.960589739296     steps=  113 RMS= 0.49022E-02 Markov E=    -121.094228422201     t=     1526.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25044 E=    -120.208681193864     steps=   89 RMS= 0.59927E-02 Markov E=    -121.094228422201     t=     1526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25045 E=    -120.084539806774     steps=   80 RMS= 0.71451E-02 Markov E=    -121.094228422201     t=     1526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25046 E=    -120.343606591365     steps=  138 RMS= 0.55451E-02 Markov E=    -121.094228422201     t=     1526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25047 E=    -120.767195465592     steps=   85 RMS= 0.77513E-02 Markov E=    -121.094228422201     t=     1526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25048 E=    -119.711854950078     steps=  133 RMS= 0.79648E-02 Markov E=    -121.094228422201     t=     1526.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25049 E=    -119.365965380475     steps=   70 RMS= 0.73550E-02 Markov E=    -121.094228422201     t=     1526.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25050 E=    -119.513507853117     steps=  113 RMS= 0.65239E-02 Markov E=    -121.094228422201     t=     1526.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25051 E=    -120.990145134248     steps=   72 RMS= 0.60668E-02 Markov E=    -121.094228422201     t=     1526.7
guidesymopt> initial guidesym value for identity orientation=    -19.54097309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42035076    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46390056     iterations=    12 aa     -1.97186        0.907125        0.563062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16407302     iterations=    12 aa    -0.587373         1.94954        -2.05261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26057263     iterations=    10 aa    -0.308082       -0.900419        0.770368    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46272032     iterations=    14 aa     0.133047       -0.972439        -1.38454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23564210     iterations=    10 aa     -2.08550       -0.842615       -0.592559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23564210     iterations=    11 aa     0.807083        0.543070       -0.598049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81241107     iterations=     9 aa      2.84656        0.828500        0.223454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26527263     iterations=    14 aa     0.435551        0.947869        -1.76699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92906962     iterations=    10 aa     -2.06948         2.33050       -0.382665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82577720     iterations=    12 aa     0.424909         2.35666         1.45278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16407302     iterations=    10 aa      1.37732        0.890718        0.706755    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46272032     iterations=    10 aa     0.773893       -0.461245        0.280184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16407302     iterations=    10 aa      1.46637       -0.826005       -0.968687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26057263     iterations=     9 aa      2.24592        0.493248       -0.656608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03678660     iterations=     8 aa    -0.488934       -0.461593       -0.506457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42035076     iterations=    20 aa     0.996238        -1.95288       -0.522603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26527263     iterations=     6 aa      2.46489       -0.124950        0.998326    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16407302     iterations=    10 aa      1.49769       -0.731745       -0.880828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81241107     iterations=     6 aa    -0.211046        0.808733E-01    0.155488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82577720     iterations=     8 aa      1.59976        -1.50647        -1.09777    
guidesymopt> BEST orientation guidesym value     -20.46390056     for aa     -1.971856131        0.9071249258        0.5630615253     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9901451     RMS=    0.6066789815E-02
guidesymcheck> mean and sd:         0.5124900693        0.3723046964 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6767467018        1.6767467018       -3.7134186711
guidesymcheck> mean and sd:         0.5105553430        0.3715752633 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25052 E=    -120.989560895886     steps=   58 RMS= 0.65554E-02 Markov E=    -120.990145134248     t=     1526.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25053 E=    -119.160389556515     steps=   99 RMS= 0.63300E-02 Markov E=    -120.989560895886     t=     1526.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25054 E=    -120.390345873073     steps=  124 RMS= 0.75202E-02 Markov E=    -120.989560895886     t=     1526.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25055 E=    -120.283345395885     steps=   73 RMS= 0.67708E-02 Markov E=    -120.989560895886     t=     1526.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25056 E=    -118.961056711723     steps=  196 RMS= 0.65532E-02 Markov E=    -120.989560895886     t=     1527.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25057 E=    -121.074174145599     steps=   56 RMS= 0.64891E-02 Markov E=    -120.989560895886     t=     1527.0
guidesymopt> initial guidesym value for identity orientation=    -19.61756676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35951734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89673398     iterations=    10 aa      2.01194        0.116443        -2.07340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87920227     iterations=    21 aa     -2.19164        0.297157         1.99906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23730303     iterations=    11 aa     -1.08498        0.381693        -2.06797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18486160     iterations=    11 aa    -0.136854         1.03854         1.44356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18486160     iterations=    33 aa     0.996018        0.232250        -1.26059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18486160     iterations=     9 aa      1.21729        -2.19625         1.18395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92971776     iterations=     8 aa      1.12870       -0.835181       -0.578415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87260876     iterations=    17 aa    -0.484367        0.464499E-01     1.84915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65704548     iterations=     5 aa    -0.660904         1.69164         1.17985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87920227     iterations=    13 aa      1.54458         1.06849        -1.39081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31977854     iterations=    13 aa      1.04693        -1.88232       -0.498919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15889932     iterations=    18 aa     -1.57422         2.42044       -0.200236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31977854     iterations=    14 aa      1.84353         1.86550         1.46781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89673398     iterations=     8 aa     0.354936         1.48848       -0.188682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18486160     iterations=    14 aa     0.207956        -2.31046        0.808686    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52153891     iterations=     9 aa    -0.524946        -1.11969        -2.00611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18486160     iterations=     6 aa    -0.519002         1.04009         2.03481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81881515     iterations=     7 aa      2.44658        -1.63124       -0.972731E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52153891     iterations=    12 aa     -1.05342         1.85739       -0.193115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23411288     iterations=     9 aa      1.00386        -1.97583       -0.992865E-01
guidesymopt> BEST orientation guidesym value     -20.52153891     for aa    -0.5249461781        -1.119694716        -2.006113393     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0741741     RMS=    0.6489145322E-02
guidesymcheck> mean and sd:         0.5118581324        0.4058435685 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5129140627        0.3834460119 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25058 E=    -120.874581784226     steps=   71 RMS= 0.77928E-02 Markov E=    -121.074174145599     t=     1527.1
guidesymopt> initial guidesym value for identity orientation=    -19.77731293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53649418    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97039082     iterations=     7 aa    -0.183153         1.67917        0.168628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53649418     iterations=    12 aa    -0.792749        -3.14252         1.38917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82546434     iterations=    16 aa     0.480018        0.103762       -0.285594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06342624     iterations=    14 aa      1.69450       -0.566489         1.02701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29597192     iterations=     9 aa     0.839070        0.484588       -0.683473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06442865     iterations=    12 aa      1.10251        -1.20012        0.260453    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53649418     iterations=    11 aa     -1.00525        -1.00422        -2.96248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49835221     iterations=    16 aa     0.157064         2.23967       -0.848534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97252419     iterations=    11 aa      1.06355       -0.308710        -1.43692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82962308     iterations=    15 aa     0.128836        -1.96148        0.582702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13986685     iterations=    10 aa     -1.13536        -2.64789        0.147204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49835221     iterations=     8 aa      1.23493        0.400191         2.16732    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53649418     iterations=    17 aa     0.184469       -0.940479        -1.24644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50544689     iterations=    12 aa     -1.04908       -0.753124         2.25135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92602315     iterations=     9 aa      2.94267        0.243215        0.173341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83126386     iterations=    10 aa     -1.72912         1.73817        0.732477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92730494     iterations=    21 aa     0.870468        -2.67488       -0.111113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26276636     iterations=     9 aa     -1.07874       -0.326602E-01    -1.52154    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53649418     iterations=    11 aa     0.568881       -0.692737       -0.330460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26276636     iterations=     9 aa     -1.12570        0.164362        -1.83354    
guidesymopt> BEST orientation guidesym value     -20.53649418     for aa     0.1844692077       -0.9404791294        -1.246441958     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8745818     RMS=    0.7792812589E-02
guidesymcheck> mean and sd:         0.5199763574        0.4090188898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.1318756437        2.1318756437       -3.2920050774
guidesymcheck> mean and sd:         0.5048564805        0.3721909064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25059 E=    -120.549060219070     steps=   75 RMS= 0.50829E-02 Markov E=    -120.874581784226     t=     1527.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25060 E=    -120.961847904677     steps=  101 RMS= 0.72809E-02 Markov E=    -120.874581784226     t=     1527.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.86906545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55310061    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71251529     iterations=     9 aa     0.543892        -2.14126       -0.775975    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22444009     iterations=    11 aa    -0.530434       -0.442828       -0.578290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67383033     iterations=    12 aa     0.729487        -1.89182        0.509335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64349666     iterations=     7 aa     0.576582       -0.675930       -0.293246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01216935     iterations=     9 aa      1.20930        -1.94664        -1.30185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97191450     iterations=    14 aa     -1.06723        -1.61222         1.07725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75584684     iterations=     7 aa    -0.244421        -1.58120         1.58300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35702734     iterations=    12 aa     -1.12682        0.203769        -1.89139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63027536     iterations=    12 aa      1.18920         1.19415         1.06414    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71251529     iterations=    13 aa      2.23384        0.473969        0.990718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64349666     iterations=    13 aa     0.887364         2.43945        -1.15173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58603796     iterations=    11 aa     -1.25308       -0.241018         2.02827    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64349666     iterations=    14 aa     0.797334       -0.402333        0.448378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75886558     iterations=     7 aa     -1.16806        -1.06917       -0.628865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55310061     iterations=    12 aa    -0.808664E-01    -1.02686        -1.27072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67383033     iterations=     5 aa     0.234400         1.13198       -0.309420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63027536     iterations=     7 aa     -1.56261        0.171212       -0.325128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35702734     iterations=     8 aa     -1.01738       -0.188963        -1.24232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20022044     iterations=     8 aa      1.27138        0.766760E-02    0.976526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63027536     iterations=     8 aa    -0.758748        -1.65152         1.58241    
guidesymopt> BEST orientation guidesym value     -20.71251529     for aa     0.5438919022        -2.141260987       -0.7759746631     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9618479     RMS=    0.7280917544E-02
guidesymcheck> mean and sd:         0.4532018010        0.3255566702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4399146253        1.4399146253       -3.4564838743
guidesymcheck> mean and sd:         0.4544431758        0.3304626519 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5078479663        2.0670769345       -3.7419707603
      23        1.5241833949        2.6283458381       -3.6697834885
guidesymcheck> suggest replacing atom       23 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25061 E=     -120.3491045521 steps=  107 RMS= 0.60735E-02                               t=     1527.3
guidesymcheck> suggest replacing atom       46 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25062 E=     -120.3467462170 steps=   78 RMS= 0.74342E-02                               t=     1527.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25063 E=    -120.255019491257     steps=   81 RMS= 0.71703E-02 Markov E=    -120.961847904677     t=     1527.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25064 E=    -119.417801246629     steps=  122 RMS= 0.68961E-02 Markov E=    -120.961847904677     t=     1527.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25065 E=    -120.448589226559     steps=  129 RMS= 0.53429E-02 Markov E=    -120.961847904677     t=     1527.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25066 E=    -119.942231634306     steps=  118 RMS= 0.75267E-02 Markov E=    -120.961847904677     t=     1527.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25067 E=    -120.040679828167     steps=   94 RMS= 0.69329E-02 Markov E=    -120.961847904677     t=     1527.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25068 E=    -120.796783651725     steps=   81 RMS= 0.74187E-02 Markov E=    -120.961847904677     t=     1527.7
guidesymopt> initial guidesym value for identity orientation=    -19.80654328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68457089    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68457089     iterations=    13 aa     0.861413       -0.270903        0.775372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00402173     iterations=    23 aa     0.532664       -0.624024E-01   -0.919501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34958247     iterations=    11 aa      1.01173        0.160745        -1.34873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52055359     iterations=    10 aa    -0.358019        0.850677        -1.03751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96867990     iterations=    15 aa     -1.39327        -1.13438        0.179170E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29859063     iterations=     8 aa     0.431142        -1.07636         1.98494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22214492     iterations=    10 aa     -1.39192        0.560953         1.07549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09881500     iterations=    20 aa     -1.05017         1.50514        0.998589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90276176     iterations=     9 aa     0.542309        0.368878        -1.62416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12053613     iterations=    12 aa    -0.125790E-01   -0.759027        0.755628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09354056     iterations=    11 aa     -1.21559        -1.67512       -0.257418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50377857     iterations=    13 aa    -0.635407        -2.20130        -1.02578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29859063     iterations=     9 aa     0.547020         2.16572        0.517825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50377857     iterations=    10 aa      1.66493        -1.31198        0.344887    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68457089     iterations=    10 aa     0.549594       -0.691228       -0.334565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09881500     iterations=    12 aa     -1.13917        -1.03246        -1.23060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29859063     iterations=    11 aa     0.291268        -1.07541         1.77932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09881500     iterations=    16 aa     -2.11520        0.388353        -2.49862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23145403     iterations=     9 aa     -2.93666        0.936428       -0.490910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09881500     iterations=    11 aa      1.24235         1.34158       -0.969216    
guidesymopt> BEST orientation guidesym value     -20.68457089     for aa     0.5495935784       -0.6912283835       -0.3345652694     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7967837     RMS=    0.7418680169E-02
guidesymcheck> mean and sd:         0.4874416554        0.3353905581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4918347785        0.3681999904 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7406768987        1.7859927680       -3.5987699825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25069 E=    -120.493427314564     steps=  102 RMS= 0.72830E-02 Markov E=    -120.796783651725     t=     1527.8
guidesymopt> initial guidesym value for identity orientation=    -19.79606665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76511099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12365253     iterations=     8 aa     0.819956        -1.19493        -2.60750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03681851     iterations=    11 aa     -2.63762       -0.139738       -0.217382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18463717     iterations=    11 aa    -0.227131        0.782977E-01     2.48516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78773998     iterations=     7 aa     0.371062E-01     1.19660         2.59203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47091215     iterations=    13 aa      2.38464        0.923690         1.37851    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76511099     iterations=    14 aa     0.278875         2.28643       -0.867447    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03681851     iterations=     8 aa     -2.26550         1.63470       -0.619912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25506889     iterations=    17 aa    -0.750188E-01     1.27701         1.45516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10197530     iterations=     9 aa      1.32798         1.44142       -0.519819    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76511099     iterations=    25 aa    -0.463082        -1.08179        -1.93030    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76511099     iterations=    20 aa      1.15431        0.144428         1.87237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90522413     iterations=    11 aa     0.776052        0.321610E-01    -2.67990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18463717     iterations=     7 aa      2.49046        -1.72604        0.229528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25506889     iterations=     9 aa     0.874420        -2.15108         1.37905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41220762     iterations=    18 aa     -1.55748        0.169929       -0.324420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00311567     iterations=    10 aa    -0.489655       -0.158356         1.33123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03681851     iterations=     8 aa     -1.48309        -2.24408        0.412381    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76511099     iterations=    10 aa     0.915426E-01     2.27302       -0.784187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47091215     iterations=    13 aa    -0.705245        0.734071        0.274772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00311567     iterations=     6 aa      2.07803         1.98051        0.629976    
guidesymopt> BEST orientation guidesym value     -20.76511099     for aa    -0.4630821541        -1.081788854        -1.930296819     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4934273     RMS=    0.7282975933E-02
guidesymcheck> mean and sd:         0.4717974330        0.3633439396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7003741151        1.7003741151       -3.6803816411
guidesymcheck> mean and sd:         0.4760939296        0.3615755864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9235587978        3.6239329129       -3.6803816411
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25070 E=    -119.655325796809     steps=   91 RMS= 0.71563E-02 Markov E=    -120.493427314564     t=     1527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25071 E=    -119.311412855129     steps=  108 RMS= 0.44869E-02 Markov E=    -120.493427314564     t=     1528.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25072 E=    -120.088119633939     steps=   92 RMS= 0.77307E-02 Markov E=    -120.493427314564     t=     1528.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25073 E=    -120.492658593188     steps=   60 RMS= 0.72121E-02 Markov E=    -120.493427314564     t=     1528.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25074 E=    -121.063078591035     steps=  219 RMS= 0.67100E-02 Markov E=    -120.492658593188     t=     1528.2
guidesymopt> initial guidesym value for identity orientation=    -19.82645304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40909115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13939122     iterations=    12 aa     -1.56096        -2.34551        -1.02593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98728140     iterations=     8 aa     0.179553E-01    -1.90516        0.377150    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40909115     iterations=    19 aa     0.235486       -0.949760        -1.22027    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40909115     iterations=    14 aa     -2.24733        -1.17623         1.13759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17269938     iterations=     9 aa    -0.708531        0.399619       -0.209076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44624315     iterations=    13 aa      1.49820         1.55339       -0.795353E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34355720     iterations=    10 aa    -0.909967       -0.830017        -2.46347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34355720     iterations=     7 aa    -0.961891       -0.807945        -2.53295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15706606     iterations=     6 aa     0.824516       -0.435980         2.21973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34355720     iterations=     8 aa    -0.950885         2.02216       -0.916115E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15706606     iterations=     9 aa     -1.65047         1.92540        0.705590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00320818     iterations=    12 aa     -1.18243        -1.18030        -1.45205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24716748     iterations=    11 aa     -1.16131         1.09941        -1.38614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40909115     iterations=    11 aa     -2.18687        -1.37232         1.19478    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44624315     iterations=    15 aa      1.62548         1.42599       -0.175745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34355720     iterations=     6 aa     0.557899       -0.720449        0.251722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86164767     iterations=    13 aa     0.766672         2.73153        0.535985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40909115     iterations=    18 aa     -2.35284       -0.478673        0.900815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40626645     iterations=    23 aa    -0.553399        0.994548         2.07099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40909115     iterations=    14 aa    -0.608553         2.23875       -0.677745    
guidesymopt> BEST orientation guidesym value     -20.44624315     for aa      1.625475435         1.425987854       -0.1757451725     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0630786     RMS=    0.6710038068E-02
guidesymcheck> mean and sd:         0.5130285158        0.3789371390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0293500037        2.0293500037       -3.6961111320
guidesymcheck> mean and sd:         0.5076579572        0.3591324354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7066625499        2.8636498524       -3.9439591778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25075 E=    -120.600703721420     steps=   62 RMS= 0.75649E-02 Markov E=    -121.063078591035     t=     1528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25076 E=    -120.554164124301     steps=  159 RMS= 0.68908E-02 Markov E=    -121.063078591035     t=     1528.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25077 E=    -119.876521474244     steps=   90 RMS= 0.54201E-02 Markov E=    -121.063078591035     t=     1528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25078 E=    -120.288205141206     steps=   83 RMS= 0.60124E-02 Markov E=    -121.063078591035     t=     1528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25079 E=    -120.670081679129     steps=   77 RMS= 0.78327E-02 Markov E=    -121.063078591035     t=     1528.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25080 E=    -120.324124524778     steps=  157 RMS= 0.62351E-02 Markov E=    -121.063078591035     t=     1528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25081 E=    -119.823900392224     steps=  135 RMS= 0.70288E-02 Markov E=    -121.063078591035     t=     1528.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25082 E=    -120.671966984235     steps=  126 RMS= 0.76701E-02 Markov E=    -121.063078591035     t=     1528.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25083 E=    -119.965638225339     steps=   92 RMS= 0.74495E-02 Markov E=    -121.063078591035     t=     1528.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25084 E=    -120.246054211043     steps=   67 RMS= 0.78438E-02 Markov E=    -121.063078591035     t=     1528.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25085 E=    -121.195774052205     steps=  108 RMS= 0.56945E-02 Markov E=    -121.063078591035     t=     1528.9
guidesymopt> initial guidesym value for identity orientation=    -19.89845436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56854789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20633901     iterations=     8 aa     -1.98604       -0.815894         1.19735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87610535     iterations=    13 aa    -0.496760        0.900048        -2.41382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20633901     iterations=    11 aa     -2.02471       -0.251366        0.879118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18652774     iterations=    12 aa     0.286426         1.51775        -1.08478    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61252447     iterations=    16 aa    -0.805427        -1.13164        -2.65770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53004849     iterations=    10 aa     0.859766        0.226861        -1.06201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97747979     iterations=     9 aa     -1.88712       -0.457565        -2.19593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44886954     iterations=    11 aa    -0.304339       -0.959904        0.695269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57565535     iterations=    11 aa     -2.29597        0.570960        0.848321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99010323     iterations=     9 aa     -1.82818       -0.623871E-01    -2.34571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12041848     iterations=     8 aa    -0.617686        0.325491        0.690600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09172069     iterations=    14 aa      1.07430         2.17028        0.167885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16791020     iterations=    11 aa      2.13356         2.39022       -0.440399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57565535     iterations=    17 aa     0.303197       -0.877918       -0.352492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87610535     iterations=     6 aa      1.63279         1.82055        0.578082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13427317     iterations=    16 aa      1.25404       -0.683541       -0.693721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44886954     iterations=    14 aa     0.697251        -1.06917         2.26887    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61252447     iterations=     8 aa     -1.25046         1.80652       -0.301131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56854789     iterations=    10 aa      1.16744       -0.185775        -1.91266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97814158     iterations=     8 aa     -1.33393        0.938340        -1.83908    
guidesymopt> BEST orientation guidesym value     -20.61252447     for aa    -0.8054267956        -1.131635317        -2.657699332     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1957741     RMS=    0.5694513359E-02
guidesymcheck> mean and sd:         0.5098207799        0.3649252813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7670198438        1.7670198438       -3.5132776136
guidesymcheck> mean and sd:         0.5306192127        0.4172721552 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.8158014148        1.9465461717       -3.9315358888
      24        1.9357005586        3.1578400759       -3.6780379711
guidesymcheck> suggest replacing atom       24 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25086 E=     -120.6204106756 steps=  130 RMS= 0.60103E-02                               t=     1529.0
guidesymcheck> suggest replacing atom       54 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25087 E=     -121.0315556645 steps=   83 RMS= 0.69058E-02                               t=     1529.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25088 E=    -121.007680399093     steps=   76 RMS= 0.79512E-02 Markov E=    -121.195774052205     t=     1529.1
guidesymopt> initial guidesym value for identity orientation=    -20.03981510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75367693    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75367693     iterations=     9 aa     -2.39904        0.264932        -1.11599    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75367693     iterations=    18 aa      1.17162       -0.168140        -1.94056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31690533     iterations=    19 aa     -1.07759        0.141790         2.18515    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75367693     iterations=     9 aa      1.18645       -0.251231        -2.05535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18809096     iterations=     8 aa      1.90075        0.996445        -1.44504    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93785987     iterations=    14 aa     0.821454       -0.507688        0.813469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11068302     iterations=    11 aa      1.98880       -0.608022E-01   -0.325462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44512120     iterations=     9 aa    -0.907661        -2.47277       -0.898100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01930507     iterations=    18 aa      1.50197        -1.68587        -1.77535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75367693     iterations=    23 aa      1.13671        -1.17619        -3.01185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37843096     iterations=    11 aa    -0.155931       -0.320194         2.64799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37843096     iterations=    13 aa    -0.173401        0.222208        -1.37543    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93785987     iterations=    18 aa      1.11597        0.580543E-01     1.91149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44512120     iterations=    13 aa    -0.281979        0.704044       -0.621690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55165903     iterations=    13 aa    -0.235456         1.04102       -0.828653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67910210     iterations=     7 aa     -2.36541       -0.317386        0.872202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55165903     iterations=    11 aa     0.499320         1.14451        -1.94935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55165903     iterations=    19 aa    -0.449332        0.940199       -0.424269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23543485     iterations=    12 aa     -1.85301        -1.90327        0.209443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44512120     iterations=     9 aa    -0.137089        0.768126        -1.00981    
guidesymopt> BEST orientation guidesym value     -20.93785987     for aa      1.115971650        0.5805429050E-01     1.911494909     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0076804     RMS=    0.7951237254E-02
guidesymcheck> mean and sd:         0.4334537476        0.3274823057 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4855850542        1.4855850542       -3.3150188785
guidesymcheck> mean and sd:         0.4432798930        0.3596757978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8232404630        2.7273750582       -3.6981691485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25089 E=    -120.556560919652     steps=  103 RMS= 0.78806E-02 Markov E=    -121.007680399093     t=     1529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25090 E=    -120.626618138023     steps=   92 RMS= 0.54287E-02 Markov E=    -121.007680399093     t=     1529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25091 E=    -118.446465353987     steps=  122 RMS= 0.62728E-02 Markov E=    -121.007680399093     t=     1529.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25092 E=    -120.989453982914     steps=   62 RMS= 0.74367E-02 Markov E=    -121.007680399093     t=     1529.3
guidesymopt> initial guidesym value for identity orientation=    -20.00905037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76913973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17526795     iterations=    13 aa    -0.304962        -2.08821        -2.46844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02982382     iterations=    11 aa     0.157316         1.88771         1.05958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23845376     iterations=     6 aa     0.819850        -2.02876        -1.49542    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65726386     iterations=    13 aa     -1.23639        -1.80008        0.425374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43456867     iterations=    14 aa     -1.62166       -0.759749         2.24095    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87614873     iterations=    10 aa      1.58190         2.01628        -1.20242    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87614873     iterations=    13 aa     -1.48191         1.65468        0.196842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43456867     iterations=     9 aa     -2.41200        -1.11647        -2.05860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65726386     iterations=     7 aa     -1.99384         1.57492        -1.30743    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87614873     iterations=    13 aa     0.186617         2.29751       -0.682158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50825594     iterations=    10 aa    -0.286365        0.711943       -0.619663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76913973     iterations=    16 aa     -2.42854        0.739838        -1.25821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23845376     iterations=    19 aa     -1.28141        0.884255E-01   -0.598364E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24796699     iterations=    13 aa    -0.357506        -2.27027       -0.433865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65726386     iterations=    12 aa     0.936858        -1.01247        -2.53091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61632146     iterations=     9 aa     0.735211         1.10905        -2.23574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43456867     iterations=     8 aa    -0.278632         1.33750       -0.686813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72533649     iterations=    14 aa      1.52653         1.90866        -1.54187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65726386     iterations=    17 aa     -2.13855       -0.457945       -0.446454    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87614873     iterations=    22 aa    -0.475108       -0.981788        -1.83875    
guidesymopt> BEST orientation guidesym value     -20.87614873     for aa     0.1866165793         2.297510554       -0.6821584216     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9894540     RMS=    0.7436673041E-02
guidesymcheck> mean and sd:         0.4442941956        0.3433026068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9427852173        1.9427852173       -3.6575191156
guidesymcheck> mean and sd:         0.4483706005        0.3256619169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5040460399        2.2260243635       -3.5863940328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25093 E=    -119.556311838489     steps=   71 RMS= 0.72266E-02 Markov E=    -120.989453982914     t=     1529.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25094 E=    -120.465749676541     steps=   88 RMS= 0.78472E-02 Markov E=    -120.989453982914     t=     1529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25095 E=    -120.105190837119     steps=  105 RMS= 0.72239E-02 Markov E=    -120.989453982914     t=     1529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25096 E=    -121.184184322121     steps=  138 RMS= 0.77224E-02 Markov E=    -120.989453982914     t=     1529.6
guidesymopt> initial guidesym value for identity orientation=    -20.09961873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54010402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96382171     iterations=     8 aa     0.328854        0.447284        -1.12161    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84573594     iterations=     9 aa      1.90011        -2.18339        -1.50986    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64019937     iterations=     9 aa    -0.665095         1.04485         2.17600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09140610     iterations=     9 aa     -2.90672       -0.587628       -0.336072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02412623     iterations=    17 aa    -0.133113       -0.256465       -0.782960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53160520     iterations=    14 aa     -1.08908        0.189471        0.933144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29766813     iterations=     9 aa    -0.698878         2.02344         1.61969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66302679     iterations=    11 aa    -0.743943         2.12693       -0.242747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52979155     iterations=    18 aa     -1.47227       -0.572268        0.474176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66302679     iterations=    20 aa     -1.98777         1.14671        0.517517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52979155     iterations=     7 aa      1.55294       -0.402344       -0.503309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70957931     iterations=     7 aa     -1.52536         1.28785        0.242105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49324893     iterations=    13 aa     0.699667        0.854669        -2.61317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09934888     iterations=     8 aa    -0.690694        -1.67425       -0.905842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54010402     iterations=     8 aa    -0.157971        0.166864       -0.338075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49324893     iterations=    12 aa     0.769674        0.837971        -2.71304    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84573594     iterations=     8 aa     -1.14122        0.680360        -2.48177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53160520     iterations=    15 aa     0.417841         1.26676        -2.12007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40828351     iterations=     8 aa      2.05137        -1.43466         1.52009    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84573594     iterations=     9 aa    -0.134926        -1.01447         1.08214    
guidesymopt> BEST orientation guidesym value     -20.84573594     for aa      1.900114976        -2.183394342        -1.509863114     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1841843     RMS=    0.7722371559E-02
guidesymcheck> mean and sd:         0.4438094599        0.3120287920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5913884374        1.5913884374       -3.5405116080
guidesymcheck> mean and sd:         0.4521172672        0.3351900515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.7396869337        2.9345888318       -3.5962448310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25097 E=    -120.806282044941     steps=   62 RMS= 0.58375E-02 Markov E=    -121.184184322121     t=     1529.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25098 E=    -119.471790692993     steps=   91 RMS= 0.61774E-02 Markov E=    -121.184184322121     t=     1529.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25099 E=    -119.414649598934     steps=   73 RMS= 0.73306E-02 Markov E=    -121.184184322121     t=     1529.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25100 E=    -120.817871553471     steps=  119 RMS= 0.57839E-02 Markov E=    -121.184184322121     t=     1529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25101 E=    -120.334826391923     steps=   88 RMS= 0.75480E-02 Markov E=    -121.184184322121     t=     1529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25102 E=    -121.188546504386     steps=   74 RMS= 0.56550E-02 Markov E=    -121.184184322121     t=     1530.0
guidesymopt> initial guidesym value for identity orientation=    -20.09377301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45338836    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78551791     iterations=    23 aa     0.957992       -0.222587         1.47899    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77911582     iterations=     7 aa     -2.31333        0.329794       -0.907871    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78551791     iterations=    13 aa     0.735097       -0.536944        0.735739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52558152     iterations=    14 aa    -0.177427         1.09090       -0.998247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66056015     iterations=    23 aa     0.868005        -2.24996         1.09436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66056015     iterations=     9 aa    -0.110404         1.06425         1.38531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20640666     iterations=    18 aa    -0.414345        -1.47969         1.57923    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78551791     iterations=    13 aa     0.504561       -0.731481        0.109372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77911582     iterations=    13 aa    -0.508288         1.16174         2.32337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19314598     iterations=     9 aa      1.84315       -0.884478         1.86492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24871743     iterations=    10 aa     -2.00236         2.09336       -0.105019    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44774876     iterations=    12 aa     -1.92205        -2.05811        -1.18784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56006011     iterations=     9 aa    -0.894462         1.61502        -1.69623    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90054090     iterations=    10 aa     -1.09851        0.852072        -2.65025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56006011     iterations=    18 aa    -0.110359        -2.09464         2.12997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52558152     iterations=    14 aa      2.23440       -0.127754        0.933369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66056015     iterations=    17 aa      1.54032        -2.05832         1.31553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49542849     iterations=    25 aa      1.96136         1.62981         1.47791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42047837     iterations=     7 aa      1.02814        0.737559        -1.03635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56006011     iterations=    16 aa    -0.670625         1.82631        -1.89937    
guidesymopt> BEST orientation guidesym value     -20.90054090     for aa     -1.098513434        0.8520719470        -2.650254096     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1885465     RMS=    0.5654956369E-02
guidesymcheck> mean and sd:         0.4250435123        0.3197164358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.7033174515        1.7033174515       -3.6025779840
guidesymcheck> mean and sd:         0.4295459541        0.3140914373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5137980238        2.7009863242       -3.5592503807
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25103 E=    -120.815918813561     steps=   75 RMS= 0.51456E-02 Markov E=    -121.188546504386     t=     1530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25104 E=    -119.955928372668     steps=  135 RMS= 0.65270E-02 Markov E=    -121.188546504386     t=     1530.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25105 E=    -119.935347911715     steps=  182 RMS= 0.54119E-02 Markov E=    -121.188546504386     t=     1530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25106 E=    -120.786745091417     steps=   76 RMS= 0.71010E-02 Markov E=    -121.188546504386     t=     1530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25107 E=    -121.186975988331     steps=   63 RMS= 0.72948E-02 Markov E=    -121.188546504386     t=     1530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25108 E=    -118.853421134886     steps=   64 RMS= 0.51239E-02 Markov E=    -121.186975988331     t=     1530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25109 E=    -120.738177482699     steps=   85 RMS= 0.69821E-02 Markov E=    -121.186975988331     t=     1530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25110 E=    -121.187517350682     steps=   59 RMS= 0.78191E-02 Markov E=    -121.186975988331     t=     1530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25111 E=    -120.633883854646     steps=  100 RMS= 0.78034E-02 Markov E=    -121.187517350682     t=     1530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25112 E=    -119.816934614072     steps=   96 RMS= 0.53298E-02 Markov E=    -121.187517350682     t=     1530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25113 E=    -121.188615259371     steps=   59 RMS= 0.46096E-02 Markov E=    -121.187517350682     t=     1530.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25114 E=    -119.721391478418     steps=  141 RMS= 0.74430E-02 Markov E=    -121.188615259371     t=     1530.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25115 E=    -121.351774517283     steps=   93 RMS= 0.60729E-02 Markov E=    -121.188615259371     t=     1530.7
guidesymopt> initial guidesym value for identity orientation=    -19.93584853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55549403    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92198502     iterations=     8 aa     0.786544        0.142024        -2.80851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14132103     iterations=    14 aa    -0.298591        -1.19395        -1.00616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52322446     iterations=    12 aa     -1.19903         1.92705        0.616952E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67988215     iterations=     7 aa     -2.27442       -0.188432       -0.668583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13465286     iterations=     6 aa     0.172816       -0.194493         1.65532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47907940     iterations=     7 aa    -0.221629        -2.03666         2.08047    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74808819     iterations=    20 aa     -1.61925        -1.49744       -0.243506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44669905     iterations=    11 aa    -0.541175        0.949060       -0.729100    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83124359     iterations=    10 aa      2.36072       -0.172009       -0.946575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05137302     iterations=    10 aa      1.04143        -1.40153         1.24902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11234000     iterations=    12 aa     -1.54419        0.137461         1.56249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33491439     iterations=    11 aa      2.32086       -0.349201        0.749426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47907940     iterations=     7 aa      1.49183        0.650016        0.564106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74808819     iterations=    15 aa     0.207439        0.947313        0.722680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14132103     iterations=    11 aa     -1.91767        0.911070         1.00925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34470071     iterations=    18 aa    -0.504923        0.612187       -0.461504E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10311043     iterations=    11 aa    -0.843870        0.994180        -1.79982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55549403     iterations=    12 aa    -0.930673         1.79418       -0.273123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52322446     iterations=    18 aa     -1.10590       -0.707472        -2.81745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55549403     iterations=     8 aa     -1.54140         1.30207        0.224584    
guidesymopt> BEST orientation guidesym value     -20.83124359     for aa      2.360720970       -0.1720085808       -0.9465751343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3517745     RMS=    0.6072903184E-02
guidesymcheck> mean and sd:         0.4428505724        0.3301272584 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4227822860        0.3202734122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5938673924        1.7942880170       -3.6211052382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25116 E=    -120.140638177236     steps=  130 RMS= 0.61095E-02 Markov E=    -121.351774517283     t=     1530.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25117 E=    -120.733368753702     steps=  112 RMS= 0.74287E-02 Markov E=    -121.351774517283     t=     1530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25118 E=    -120.635398899241     steps=   77 RMS= 0.73254E-02 Markov E=    -121.351774517283     t=     1530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25119 E=    -121.529805277181     steps=  104 RMS= 0.75142E-02 Markov E=    -121.351774517283     t=     1531.0
guidesymopt> initial guidesym value for identity orientation=    -19.86209006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61918198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61918198     iterations=    20 aa     0.617339        -2.30894        0.969889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32602495     iterations=    10 aa     -1.55423        0.232364       -0.404740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19689161     iterations=     9 aa     -1.29295       -0.386423         2.03053    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26026985     iterations=    23 aa      2.37107        -1.54565       -0.638369E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10797866     iterations=     9 aa     -1.36088         1.20750       -0.763623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61918198     iterations=     7 aa     0.935393        0.339805        -1.04585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27127603     iterations=     8 aa      1.23165         2.59067         1.68427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16220721     iterations=     8 aa      2.44446        0.997854         1.11202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11163678     iterations=    16 aa     0.903993        -1.65614       -0.397174    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64905421     iterations=    22 aa     -1.07651        0.871290        -2.70573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26026985     iterations=    19 aa    -0.256205       -0.358893         2.74020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61918198     iterations=    10 aa     0.269559        0.928297        0.686743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26026985     iterations=    10 aa     -3.09796        -1.23392       -0.383331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61918198     iterations=    14 aa    -0.755281        0.995798         2.35596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95916756     iterations=    13 aa      1.03985       -0.921966        0.761842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17624885     iterations=    17 aa    -0.780556       -0.231311E-01     1.59963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26026985     iterations=    10 aa      2.85232        0.181903        0.216050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26026985     iterations=    14 aa    -0.328950       -0.816302E-01     1.34383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50151105     iterations=    11 aa     0.416950       -0.819948       -0.787901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40359824     iterations=    11 aa      1.00282       -0.662984E-01     1.74862    
guidesymopt> BEST orientation guidesym value     -20.64905421     for aa     -1.076511776        0.8712900895        -2.705732565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5298053     RMS=    0.7514238887E-02
guidesymcheck> mean and sd:         0.4554904939        0.3607318271 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.5451465841        1.5451465841       -3.5833674443
      24        1.6705319702        1.6705319702       -3.6747077956
guidesymcheck> suggest replacing atom       24 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25120 E=     -121.0905869467 steps=   99 RMS= 0.77594E-02                               t=     1531.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25121 E=     -120.7517109301 steps=  100 RMS= 0.71798E-02                               t=     1531.1
guidesymcheck> mean and sd:         0.4621123370        0.3526015818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6319143256        3.1593447426       -3.5592942860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25122 E=    -120.953140232200     steps=  109 RMS= 0.78438E-02 Markov E=    -121.529805277181     t=     1531.2
guidesymopt> initial guidesym value for identity orientation=    -19.72595065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20936135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94134242     iterations=    10 aa     -2.26355         1.11890        -1.67247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98346593     iterations=    10 aa     -1.38881        0.641096       -0.816425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96195550     iterations=     8 aa    -0.720448        0.612587       -0.435325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86331094     iterations=     7 aa     0.825586        -2.63134       -0.419313    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.22753078     iterations=    18 aa     -1.04682       -0.184845        -1.01804    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.22753078     iterations=     9 aa    -0.824841         2.32168         1.26161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74212234     iterations=    17 aa     -3.05798       -0.798636        0.289711E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82385642     iterations=     9 aa     -1.66634        0.568711       -0.792564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87603834     iterations=    13 aa     -1.07889        -1.29995         1.65730    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98346593     iterations=     9 aa     -1.22396       -0.948446        0.941264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94134242     iterations=    15 aa     0.753041E-01    -2.04924        0.768491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85982493     iterations=     9 aa      2.17787         2.28104       -0.447431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83520600     iterations=    12 aa     -1.29715        -2.18045       -0.945644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.45602641     iterations=     7 aa      1.85019         1.20601        0.437466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83131516     iterations=     8 aa    -0.689326        0.592237        0.684432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20936135     iterations=     7 aa     -1.36167         1.67840       -0.214059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20936135     iterations=    11 aa     -2.04337        0.762368        0.399635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89779744     iterations=     8 aa      1.88255         1.56956       -0.737004    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.22753078     iterations=    18 aa     0.316410         2.21893        0.795403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60142546     iterations=     6 aa    -0.895911         1.70657        -2.20834    
guidesymopt> BEST orientation guidesym value     -20.22753078     for aa    -0.8248413876         2.321680727         1.261612963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9531402     RMS=    0.7843839727E-02
guidesymcheck> mean and sd:         0.5000605487        0.3899598610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5156634716        0.4617000501 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.7980054731        4.3662037777       -3.8878492386
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25123 E=    -120.933070026512     steps=   71 RMS= 0.72202E-02 Markov E=    -120.953140232200     t=     1531.2
guidesymopt> initial guidesym value for identity orientation=    -19.64233013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11814998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86240060     iterations=    11 aa    -0.346382         2.30877       -0.390412    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89315554     iterations=    16 aa      1.67517         1.78484       -0.640667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04731526     iterations=    10 aa     0.172111         1.03882        0.458525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72075316     iterations=    17 aa     -1.31471         1.27851        0.898454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71431139     iterations=     9 aa     -1.35711       -0.393064        -1.02872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87060423     iterations=    11 aa      2.44903       -0.170151         1.03576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71431139     iterations=     9 aa     -1.78977         1.61447         1.90101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69649231     iterations=    13 aa     0.587949         1.83746        0.202592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78452539     iterations=     8 aa      1.64276        -1.30503       -0.627350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87060423     iterations=     8 aa    -0.712777        0.617935        0.679962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55683509     iterations=     6 aa      2.12316       -0.777492       -0.600290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73742706     iterations=     9 aa      1.45529       -0.410552        -1.48628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72075316     iterations=     6 aa      1.16656         1.51068        -1.18764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99680631     iterations=    18 aa      2.00094         1.51115         1.15878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04731526     iterations=    13 aa    -0.690149        -1.98387        0.990215E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64906918     iterations=    10 aa     0.549213        0.376011        -2.55551    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.11814998     iterations=     7 aa      1.06038        0.115028         1.45407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97870271     iterations=     8 aa      1.79824        -2.20253       -0.237470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72063398     iterations=     9 aa      1.16854       -0.725780        0.450896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04731526     iterations=    14 aa     0.436621        0.946866       -0.274197E-01
guidesymopt> BEST orientation guidesym value     -20.11814998     for aa      1.060382418        0.1150280823         1.454068913     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9330700     RMS=    0.7220163046E-02
guidesymcheck> mean and sd:         0.5303594819        0.3377008856 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6930811063        1.6930811063       -2.6281557628
guidesymcheck> mean and sd:         0.5086133269        0.2945977819 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25124 E=    -120.933501298072     steps=   70 RMS= 0.59678E-02 Markov E=    -120.933070026512     t=     1531.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25125 E=    -120.930790924548     steps=   98 RMS= 0.62869E-02 Markov E=    -120.933501298072     t=     1531.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25126 E=    -120.936704453508     steps=   94 RMS= 0.53172E-02 Markov E=    -120.930790924548     t=     1531.4
guidesymopt> initial guidesym value for identity orientation=    -19.67737285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72002040    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.77871275     iterations=     9 aa      1.26965       -0.947802         1.61438    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.98067161     iterations=    13 aa     0.174211         1.05177        -1.83694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67018494     iterations=     6 aa     0.132329       -0.303073       -0.947415    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26104791     iterations=     8 aa     -2.17787        -1.11979         1.31913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83387714     iterations=    13 aa     0.915304        -2.60713        0.657566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83981617     iterations=     8 aa     0.375887        -2.32161        -1.52287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70174774     iterations=    16 aa    -0.681694        0.683638       -0.899522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98067161     iterations=    14 aa     0.606246        -2.22539       -0.604985    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26104791     iterations=    14 aa    -0.749831         2.01423       -0.578062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98067161     iterations=    18 aa     0.392054         1.07223        -2.16820    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.28280625     iterations=    10 aa      2.15121        0.660811       -0.571270    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.28280625     iterations=    14 aa    -0.906684       -0.369268       -0.786161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70794660     iterations=    12 aa    -0.296116E-01   -0.722688       -0.397577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72002040     iterations=    13 aa     0.954265E-01    0.781759E-01    0.813619E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70794660     iterations=     8 aa    -0.637871       -0.564429        -1.92523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66226137     iterations=    13 aa    -0.808775        0.189472        -1.15647    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.32901817     iterations=     8 aa    -0.386064         1.18250         1.90353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83009741     iterations=    13 aa     0.790170         1.61003        -1.08533    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.32901817     iterations=     7 aa    -0.329818E-01     1.14178         1.40306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.27949501     iterations=     5 aa      1.33692        0.425281        -2.19686    
guidesymopt> BEST orientation guidesym value     -20.32901817     for aa    -0.3860643275         1.182495254         1.903525787     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9367045     RMS=    0.5317164840E-02
guidesymcheck> mean and sd:         0.4762947096        0.3243619569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4746971174        0.3451372379 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25127 E=    -120.936665591360     steps=   76 RMS= 0.75892E-02 Markov E=    -120.936704453508     t=     1531.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25128 E=    -119.649221946449     steps=   78 RMS= 0.66758E-02 Markov E=    -120.936665591360     t=     1531.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25129 E=    -119.912096696914     steps=  133 RMS= 0.74596E-02 Markov E=    -120.936665591360     t=     1531.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25130 E=    -119.660942933093     steps=  128 RMS= 0.65482E-02 Markov E=    -120.936665591360     t=     1531.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25131 E=    -120.473882771523     steps=   93 RMS= 0.71657E-02 Markov E=    -120.936665591360     t=     1531.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25132 E=    -120.694759146234     steps=   89 RMS= 0.66444E-02 Markov E=    -120.936665591360     t=     1531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25133 E=    -120.391685281018     steps=  101 RMS= 0.74987E-02 Markov E=    -120.936665591360     t=     1531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25134 E=    -120.614250523015     steps=  116 RMS= 0.71935E-02 Markov E=    -120.936665591360     t=     1531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25135 E=    -120.505495400244     steps=   88 RMS= 0.71633E-02 Markov E=    -120.936665591360     t=     1531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25136 E=    -120.576951769010     steps=   66 RMS= 0.69680E-02 Markov E=    -120.936665591360     t=     1532.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25137 E=    -120.605967101927     steps=   95 RMS= 0.76128E-02 Markov E=    -120.936665591360     t=     1532.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25138 E=    -120.748033939665     steps=   65 RMS= 0.59652E-02 Markov E=    -120.936665591360     t=     1532.1
guidesymopt> initial guidesym value for identity orientation=    -19.75884867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36558465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43324996     iterations=    11 aa    -0.979809         1.09962         2.57118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02790514     iterations=    14 aa     -2.37847        0.259554E-01     2.01273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84732141     iterations=     9 aa     0.555259       -0.663158         1.10287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99684122     iterations=    10 aa     0.119884        0.129514       -0.128791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07012541     iterations=    19 aa    -0.152331       -0.254273         2.85927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11435953     iterations=    17 aa    -0.885233        0.604879        0.522054E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18745299     iterations=    13 aa     -1.17953        -2.26402        -1.28230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27198188     iterations=    13 aa      2.07869        0.767308       -0.442779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.53354390     iterations=     8 aa     -2.04416        0.580025       -0.678003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83547577     iterations=    17 aa     0.904730        0.710263         1.53197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97967655     iterations=     9 aa     -1.39037        -1.16780        -1.78403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01707444     iterations=    13 aa    -0.866035E-01    -1.43745         1.68675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36558465     iterations=    15 aa     0.856697E-01    -1.07536        -1.37782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41001938     iterations=    13 aa    -0.702346         2.34767        0.891080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99684122     iterations=    11 aa     -2.91807        0.946404       -0.252995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11435953     iterations=    15 aa      1.83890       -0.960272        0.180631    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.43324996     iterations=    12 aa     -1.93815       -0.909665       -0.465795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10535023     iterations=    11 aa      1.07348         1.20673         1.12863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81893435     iterations=     8 aa     -1.53096       -0.794061E-01    -1.52996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99684122     iterations=    12 aa     0.845141E-01    0.155946        0.370237    
guidesymopt> BEST orientation guidesym value     -20.43324996     for aa    -0.9798085710         1.099620150         2.571176304     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7480339     RMS=    0.5965210538E-02
guidesymcheck> mean and sd:         0.4743011118        0.3080019653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4816299776        0.3365711962 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4952066485        1.9463850214       -2.9747871857
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25139 E=    -120.779717035064     steps=   76 RMS= 0.64749E-02 Markov E=    -120.748033939665     t=     1532.2
guidesymopt> initial guidesym value for identity orientation=    -19.76440456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44994269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09925459     iterations=     8 aa     0.665732E-01     1.25886        -1.91153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91625491     iterations=    18 aa    -0.143191         1.82266        0.225543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97601108     iterations=    14 aa     -1.22063        0.444522        -1.41828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97265517     iterations=     8 aa     -2.79718         1.27551       -0.243713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00493746     iterations=    16 aa      1.25406        0.905097         1.46746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93564205     iterations=    12 aa    -0.905243        -1.14257        -1.16774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08428461     iterations=    13 aa    -0.216068E-01    0.240056        -2.10118    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44994269     iterations=    14 aa     -2.25785       -0.841086         1.21528    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91625491     iterations=    13 aa      1.26574         1.44112       -0.887398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35577592     iterations=    20 aa      1.98967         1.16284       -0.442399    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44994269     iterations=    16 aa     0.568963       -0.865882       -0.434872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00493746     iterations=    13 aa    -0.746610        -2.25908         1.95294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97601108     iterations=     9 aa      1.95648        0.345298       -0.376935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83034962     iterations=     8 aa     0.181121       -0.977366        -2.31950    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44994269     iterations=    11 aa     0.879413       -0.542355        0.360136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97601108     iterations=    14 aa    -0.198323        -1.33828         1.66548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76987076     iterations=     7 aa     -1.77639       -0.401182         1.26572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83034962     iterations=    11 aa     -2.13024         1.09304       -0.307660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65425347     iterations=     9 aa     0.565323        0.309409        0.400384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15117043     iterations=    12 aa    -0.985204        0.185392         1.08772    
guidesymopt> BEST orientation guidesym value     -20.44994269     for aa     0.5689629050       -0.8658821791       -0.4348715370     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7797170     RMS=    0.6474888528E-02
guidesymcheck> mean and sd:         0.4804493327        0.3603795334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7024363083        1.7024363083       -3.5851522636
guidesymcheck> mean and sd:         0.4679248042        0.3257651405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4733020717        1.7145935933       -3.7203945066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25140 E=    -120.702343340721     steps=  141 RMS= 0.72183E-02 Markov E=    -120.779717035064     t=     1532.3
guidesymopt> initial guidesym value for identity orientation=    -20.01411158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10061900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10061900     iterations=     9 aa     0.201116        -3.21237        0.385126E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05491044     iterations=     6 aa      2.72887        0.877892        -1.11127    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56212413     iterations=     8 aa     -2.14130        0.259871        0.744629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06220403     iterations=     8 aa    -0.775919        0.695898       -0.388475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91516859     iterations=     9 aa     -1.38870        -2.13598        0.823360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02889398     iterations=    10 aa    -0.776544       -0.852829         3.00907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06220403     iterations=    13 aa     -1.07545        0.203001E-01    0.903374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47463952     iterations=    16 aa      2.12496        0.665130       -0.568017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47463952     iterations=    17 aa     0.394085        -1.11591         1.99820    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57876712     iterations=    13 aa     -1.45163        -1.56133       -0.285142E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01411526     iterations=     9 aa    -0.633408        -1.49580        -1.06844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56212413     iterations=    11 aa      1.21632        0.471909         1.96255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83380441     iterations=     9 aa    -0.224199         1.50859        0.749780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47463952     iterations=    16 aa    -0.577996       -0.785603        0.238527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56212413     iterations=     9 aa     -1.81788         1.01088        0.284567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03315907     iterations=     8 aa     0.479361E-01    0.205116        -2.84806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74561565     iterations=     8 aa     -2.04252       -0.898751E-01   -0.298598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98733319     iterations=     7 aa      1.34691        0.716354         1.21410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47463952     iterations=    25 aa    -0.820477       -0.537085       -0.417768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06220403     iterations=    15 aa      2.09982       -0.375799        0.405168    
guidesymopt> BEST orientation guidesym value     -20.57876712     for aa     -1.451628771        -1.561329076       -0.2851421294E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7023433     RMS=    0.7218322130E-02
guidesymcheck> mean and sd:         0.4558412582        0.3183189178 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4638859096        0.3247546580 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25141 E=    -119.571609689429     steps=  116 RMS= 0.61965E-02 Markov E=    -120.702343340721     t=     1532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25142 E=    -120.758134652680     steps=   59 RMS= 0.77798E-02 Markov E=    -120.702343340721     t=     1532.4
guidesymopt> initial guidesym value for identity orientation=    -20.02500609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52288149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56216883     iterations=    19 aa      1.07258        0.765329E-01    -1.31858    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57032526     iterations=    15 aa      2.36394       -0.342785        -1.02256    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83764360     iterations=    11 aa      1.51768        -1.04243        0.754228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13946378     iterations=    11 aa    -0.120863         1.43901       -0.565616E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52288149     iterations=    22 aa      1.12743         1.04269         2.58627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96747628     iterations=     7 aa     0.191772         1.89462        0.678799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96336826     iterations=     9 aa      2.65380         1.49610        0.198471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91995129     iterations=    12 aa     0.280593        0.557105        0.201312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83764360     iterations=    14 aa     -1.17035        0.805842        0.879831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78951693     iterations=    13 aa     -2.07992        -1.19419        0.458143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99081684     iterations=     7 aa      1.70096        -1.13456       -0.569198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96336826     iterations=     5 aa    -0.105894        0.122116       -0.793846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52288149     iterations=    13 aa     -2.23791       -0.605477         1.16290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98400730     iterations=    15 aa      1.95241         1.94814         1.04542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09975374     iterations=     9 aa     -1.08170       -0.143189E-02    0.942759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75290898     iterations=     7 aa      1.07456        0.521067        0.701055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85852281     iterations=    14 aa    -0.265089        0.211758       -0.929724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11663317     iterations=    11 aa      1.34409        0.581418        -2.88290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91995129     iterations=     7 aa      2.89363        -1.13859        0.981574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02207159     iterations=    11 aa     -1.82762        -2.20092        -1.09428    
guidesymopt> BEST orientation guidesym value     -20.57032526     for aa      2.363944763       -0.3427852570        -1.022555397     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7581347     RMS=    0.7779812088E-02
guidesymcheck> mean and sd:         0.4403374416        0.2889180111 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4394062790        0.2835874260 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25143 E=    -120.072762641951     steps=   79 RMS= 0.69123E-02 Markov E=    -120.758134652680     t=     1532.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25144 E=    -120.047835579410     steps=  132 RMS= 0.68105E-02 Markov E=    -120.758134652680     t=     1532.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25145 E=    -120.905637035055     steps=   77 RMS= 0.58201E-02 Markov E=    -120.758134652680     t=     1532.6
guidesymopt> initial guidesym value for identity orientation=    -20.07373472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48280988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01724627     iterations=     8 aa    -0.972475        0.245550         1.65614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03914076     iterations=     9 aa      1.84889         1.07724        0.822461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95192290     iterations=    13 aa    -0.928457         1.21074        0.793868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80204684     iterations=    16 aa      2.88963       -0.573985       -0.480380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02271342     iterations=     6 aa     -1.59412         2.32224       -0.188009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87609422     iterations=     8 aa      1.22571       -0.844633       -0.590159    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60118085     iterations=    13 aa     -1.24305        -1.76496        0.181772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62945059     iterations=    12 aa      1.91529        0.699209E-01    -1.84082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01724627     iterations=    19 aa     0.975321        0.710268        -2.50625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10120811     iterations=    12 aa      1.68856        -1.37145        0.981425E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10120811     iterations=     7 aa     0.847240E-01     1.09166        -1.60570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78920975     iterations=     9 aa    -0.318784         2.52133        -1.69079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48280988     iterations=     8 aa     0.718595       -0.800947       -0.195838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48280988     iterations=    12 aa      1.13493       -0.119816         1.12263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87609422     iterations=    16 aa     -1.59977       -0.820691         1.05516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92313086     iterations=    12 aa     0.830192        -2.40815        0.777954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02271342     iterations=    15 aa    -0.232387         2.89478       -0.401010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09245320     iterations=     8 aa     0.665803         1.34689        -2.65036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03985370     iterations=     9 aa      1.94544        -1.22192        -1.22991    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48280988     iterations=    27 aa      1.17193        0.217470E-01     1.34112    
guidesymopt> BEST orientation guidesym value     -20.60118085     for aa     -1.243052107        -1.764961287        0.1817717201     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9056370     RMS=    0.5820114432E-02
guidesymcheck> mean and sd:         0.4321390162        0.3349206116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5995573771        1.5995573771       -3.5930876683
guidesymcheck> mean and sd:         0.4362888441        0.3285400944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25146 E=    -120.834437058343     steps=   95 RMS= 0.60934E-02 Markov E=    -120.905637035055     t=     1532.7
guidesymopt> initial guidesym value for identity orientation=    -20.14339756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85939802    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55631866     iterations=    12 aa     0.668596        0.390166        -1.18074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36718055     iterations=    15 aa      1.30696        -2.31945        -1.60580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20292126     iterations=    10 aa      2.80416       -0.610656       -0.266134E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41244854     iterations=    13 aa    -0.964191         2.11913       -0.355681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85939802     iterations=    13 aa     0.957788        0.253241       -0.971941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96762225     iterations=     8 aa     -1.11925         1.54237        -2.42449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41244854     iterations=    14 aa     0.524211       -0.658167       -0.194803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76989276     iterations=    10 aa    -0.855181        -1.33552        -1.86254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68009589     iterations=    15 aa      1.98227         1.19380         1.35222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20292126     iterations=    10 aa      2.80169        0.692189        0.149851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15639965     iterations=    10 aa     -2.56912         1.05552         1.17278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12415293     iterations=    15 aa      1.78942         2.50891       -0.567115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00961727     iterations=     8 aa     -2.75564         1.01159       -0.393455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24759250     iterations=    14 aa     -2.79041         1.74363       -0.254446E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61191404     iterations=     7 aa    -0.335468         2.31849         1.04857    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85939802     iterations=    13 aa    -0.653039        -2.15082        0.542807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20292126     iterations=     6 aa    -0.110369        0.315131        -2.15854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05459621     iterations=     8 aa    -0.423170         1.53644        0.344430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12415293     iterations=    21 aa     -2.80929        0.241262        0.274149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61191404     iterations=    19 aa     -1.15805        0.359309        -1.92607    
guidesymopt> BEST orientation guidesym value     -20.85939802     for aa     0.9577883933        0.2532409225       -0.9719408828     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8344371     RMS=    0.6093442974E-02
guidesymcheck> mean and sd:         0.4304063996        0.2964829285 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3707000468        1.3707000468       -2.8357254465
guidesymcheck> mean and sd:         0.4226607146        0.2823292355 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25147 E=    -120.204043635119     steps=   89 RMS= 0.71400E-02 Markov E=    -120.834437058343     t=     1532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25148 E=    -120.343208100619     steps=   66 RMS= 0.79378E-02 Markov E=    -120.834437058343     t=     1532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25149 E=    -120.437856890955     steps=   80 RMS= 0.68795E-02 Markov E=    -120.834437058343     t=     1532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25150 E=    -120.512657782619     steps=  107 RMS= 0.56355E-02 Markov E=    -120.834437058343     t=     1532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25151 E=    -120.834426285417     steps=   60 RMS= 0.78574E-02 Markov E=    -120.834437058343     t=     1532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25152 E=    -119.679673856091     steps=   64 RMS= 0.77511E-02 Markov E=    -120.834426285417     t=     1533.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25153 E=    -120.690557009451     steps=   98 RMS= 0.71327E-02 Markov E=    -120.834426285417     t=     1533.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25154 E=    -120.434150412050     steps=   82 RMS= 0.60734E-02 Markov E=    -120.834426285417     t=     1533.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25155 E=    -120.039715696479     steps=  151 RMS= 0.71356E-02 Markov E=    -120.834426285417     t=     1533.2
guidesymopt> initial guidesym value for identity orientation=    -19.76415901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52772455    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77973322     iterations=    11 aa      1.89553        -2.00082         1.39379    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77973322     iterations=    13 aa     -1.48091        -1.63216        0.187789E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25834751     iterations=    10 aa     0.819017        -1.46403        -1.99535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91203596     iterations=     9 aa     -1.07284         2.33397        0.192765E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42584359     iterations=    10 aa     -1.30043        0.594314        -2.24896    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77973322     iterations=    11 aa     0.274763E-02     1.02576         1.38172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08061137     iterations=    14 aa     -1.69870         1.31723         1.38504    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77973322     iterations=    20 aa     -1.69565        -1.41292       -0.136544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08177785     iterations=    13 aa      1.52307        0.603514        0.587215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77973322     iterations=    11 aa     0.325376        -2.36442        0.939839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27849683     iterations=    16 aa    -0.320360        -2.88955       -0.129005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46730198     iterations=    10 aa      1.15068         2.72690         1.51080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52772455     iterations=    24 aa      1.04113       -0.815620         2.90321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43508645     iterations=    11 aa     0.997006       -0.157406         1.36300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43508645     iterations=    11 aa     -1.08970         1.93668       -0.179582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92206779     iterations=    19 aa     -1.99250        -1.10524        0.817064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43508645     iterations=    17 aa     0.985540       -0.184475         1.31114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43508645     iterations=     9 aa     0.725905         2.32651        -1.00795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97108189     iterations=     7 aa      1.82639         1.62987        0.664947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91203596     iterations=    14 aa     -2.55127        0.873297        0.589211    
guidesymopt> BEST orientation guidesym value     -20.77973322     for aa     0.3253761422        -2.364416313        0.9398391081     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0397157     RMS=    0.7135550306E-02
guidesymcheck> mean and sd:         0.3943334227        0.2994330131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5082506526        1.5082506526       -4.0004152353
guidesymcheck> mean and sd:         0.4199534038        0.3546041553 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5261830752        2.1091039458       -3.6862442484
      35        1.6558127384        1.9382653083       -3.0412199354
guidesymcheck> suggest replacing atom       35 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25156 E=     -119.7657609086 steps=   75 RMS= 0.68142E-02                               t=     1533.2
guidesymcheck> suggest replacing atom       46 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25157 E=     -120.2013849856 steps=   97 RMS= 0.79852E-02                               t=     1533.3
guidesymcheck> new minimum improves the energy from     -120.0397157     to     -120.2013850    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25158 E=    -118.109875583085     steps=   65 RMS= 0.70898E-02 Markov E=    -120.201384985614     t=     1533.3
guidesymopt> initial guidesym value for identity orientation=    -19.89470525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22078803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71883949     iterations=    13 aa     -2.30226       -0.431975        0.967323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49676503     iterations=     8 aa      1.38229       -0.283766       -0.612832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36265383     iterations=    13 aa      1.64561       -0.398559         2.44733    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22078803     iterations=    14 aa     -1.02532        0.822621         2.86633    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22078803     iterations=     9 aa     -1.69158        -1.53847       -0.156842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15640878     iterations=    12 aa    -0.372988       -0.170217         1.31618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99766908     iterations=    13 aa     -2.38238        0.174563        -1.81570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88889519     iterations=    14 aa      1.98957       -0.908814        0.155353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47051752     iterations=     8 aa     -1.62804        0.503039         1.59866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47051752     iterations=     8 aa    -0.288247         1.44333       -0.973125E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55259888     iterations=    10 aa      1.40135         1.84562       -0.179304E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58483376     iterations=    17 aa     0.564977       -0.603194       -0.190079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49676503     iterations=    16 aa     0.403453        -2.38706         2.00584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49676503     iterations=    11 aa    -0.343591         1.98083         2.42638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24315413     iterations=     7 aa      2.10295         1.13128         1.70163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12026322     iterations=    11 aa    -0.276637         1.86475         1.50797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69164266     iterations=    14 aa     -1.32217        0.767900        -2.42376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88889519     iterations=    16 aa      1.92995        -1.02330        0.885175E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22078803     iterations=    19 aa     0.957551        0.614643E-01    -1.53555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88889519     iterations=    14 aa      1.11837        -1.93586       -0.537877    
guidesymopt> BEST orientation guidesym value     -21.22078803     for aa     -1.025320504        0.8226214307         2.866329780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2013850     RMS=    0.7089834443E-02
guidesymcheck> mean and sd:         0.4242097739        0.3690707039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8492341243        1.8492341243       -2.4801710921
guidesymcheck> mean and sd:         0.4038343632        0.3200968434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4197312453        3.2689653696       -2.4801710921
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25159 E=    -120.470332101081     steps=   93 RMS= 0.77935E-02 Markov E=    -120.201384985614     t=     1533.4
guidesymopt> initial guidesym value for identity orientation=    -19.95546518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92102112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92102112     iterations=     9 aa    -0.828390        -1.17468         2.71299    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92102112     iterations=    11 aa    -0.557678        0.828896       -0.743087    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92102112     iterations=    16 aa    -0.286051         1.01816        -1.32188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16315449     iterations=    10 aa    -0.306003        -2.87669       -0.740926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80003999     iterations=     7 aa    -0.196576E-01    -1.12909        -1.65849    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92102112     iterations=    18 aa    -0.860523        -1.10700         2.63857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50513107     iterations=     7 aa      1.84531       -0.598723         1.40549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80003999     iterations=     9 aa    -0.960422         1.97668       -0.509080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17982285     iterations=     8 aa      2.11730       -0.599699         1.80202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66052964     iterations=    17 aa     0.220628        -1.25046         1.49771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31410329     iterations=    13 aa      1.22675         1.37933         1.32045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50513107     iterations=     7 aa    -0.361449        -1.72369       -0.709804    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19973923     iterations=    35 aa      1.06436       -0.443693        -2.41706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66052964     iterations=    15 aa    -0.990530       -0.597722       -0.623860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09794364     iterations=    11 aa    -0.750121        -1.26331        -1.78655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32958501     iterations=     7 aa     0.359055         2.66101         1.42231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50513107     iterations=    10 aa     0.440619         1.43545       -0.933794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50513107     iterations=    11 aa     0.265029        -1.69119       -0.176997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27777787     iterations=    10 aa    -0.222651        -2.90136       -0.906968E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66052964     iterations=    20 aa     0.968925         1.76469        0.223111    
guidesymopt> BEST orientation guidesym value     -21.19973923     for aa      1.064364556       -0.4436930133        -2.417059000     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4703321     RMS=    0.7793452898E-02
guidesymcheck> mean and sd:         0.4006053662        0.3337662187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6418603873        1.6418603873       -2.5037509427
guidesymcheck> mean and sd:         0.3680348024        0.2715029663 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25160 E=    -120.482967607422     steps=   68 RMS= 0.70366E-02 Markov E=    -120.470332101081     t=     1533.5
guidesymopt> initial guidesym value for identity orientation=    -19.89444035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90081570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37357140     iterations=    10 aa    -0.214639E-01     1.49925       -0.332754    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63040024     iterations=    14 aa    -0.536788         2.14384         1.13039    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90081570     iterations=    14 aa     -1.02500       -0.519417         1.89142    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13315084     iterations=    10 aa     -1.11528         1.70380        0.676004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63040024     iterations=     9 aa    -0.571832       -0.989131        0.279179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53275522     iterations=     9 aa    -0.967270         2.27744       -0.621128    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90081570     iterations=    10 aa    -0.846350        -1.11137         2.65667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53241528     iterations=     7 aa     -1.73956       -0.160823       -0.514132E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15659784     iterations=    10 aa     0.977282        -1.53631        0.923233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31116620     iterations=    20 aa    -0.564906         2.53132       -0.112160    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90081570     iterations=    12 aa      1.70957        -1.34959       -0.109994    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90081570     iterations=    18 aa     -1.02670       -0.506728         1.87283    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90081570     iterations=    11 aa     -1.81454        -2.23279        -1.49892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53241528     iterations=    16 aa     0.266350         1.76618         2.05036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79124751     iterations=     7 aa    -0.333652        -1.19874        -2.10335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15659784     iterations=     7 aa     -2.10563       -0.443273        -1.76838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79124751     iterations=    11 aa      1.06350       -0.335975E-01     1.16572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79124751     iterations=    13 aa      1.42903         2.25805        -1.44781    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19831748     iterations=     6 aa     -2.46613       -0.169710E-01   -0.918477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63040024     iterations=    14 aa    -0.817131       -0.795852       -0.208929    
guidesymopt> BEST orientation guidesym value     -21.19831748     for aa     -2.466126772       -0.1697096594E-01   -0.9184771146     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4829676     RMS=    0.7036626854E-02
guidesymcheck> mean and sd:         0.3743663211        0.2864751262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3980739339        0.3416463190 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.5683490431        2.2990363787       -2.5662064275
      14        1.5878301400        2.7269478691       -3.4300729584
guidesymcheck> suggest replacing atom       14 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25161 E=     -119.3278428120 steps=   58 RMS= 0.77891E-02                               t=     1533.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25162 E=     -120.0207261193 steps=   42 RMS= 0.60393E-02                               t=     1533.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25163 E=    -120.797139021978     steps=  105 RMS= 0.60086E-02 Markov E=    -120.482967607422     t=     1533.6
guidesymopt> initial guidesym value for identity orientation=    -20.08086245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03437161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56926179     iterations=    13 aa     0.237229         2.08468        0.647831    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12740475     iterations=     9 aa     -1.42138        -1.81802        0.186667E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31675050     iterations=    15 aa      1.02660         1.19622         2.20235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23484296     iterations=     9 aa     0.446679         1.78860       -0.912060E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92112139     iterations=    10 aa     -1.52855         1.53928        0.496776E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12740475     iterations=    14 aa     -2.21308         1.84702        -1.27673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56926179     iterations=    12 aa      1.76535         1.07875       -0.481230    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12740475     iterations=    20 aa     -1.19865        0.710568         3.11199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92112139     iterations=     9 aa     0.117352         2.32541       -0.906311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38119481     iterations=     8 aa      1.41407       -0.126495       -0.474035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30505175     iterations=     8 aa     -1.47619        0.502683       -0.414518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03437161     iterations=    10 aa     -1.01417        0.170470        0.761615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30592923     iterations=    13 aa    -0.162537       -0.833127E-01     2.83212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38119481     iterations=    16 aa    -0.381902         1.98467         2.39177    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12740475     iterations=    22 aa     -1.71088        -1.55592       -0.154064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03437161     iterations=    13 aa    -0.964520        0.308478        0.501004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92112139     iterations=     8 aa     0.899519       -0.418211        0.657809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39291519     iterations=    11 aa     -1.01077        0.118450        -1.78718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46683130     iterations=    11 aa    -0.100213         2.59177       -0.909416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56822975     iterations=    18 aa     0.683280        -1.18611         2.19704    
guidesymopt> BEST orientation guidesym value     -21.12740475     for aa     -2.213076438         1.847023891        -1.276727585     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7971390     RMS=    0.6008600714E-02
guidesymcheck> mean and sd:         0.3848717855        0.2928081416 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3941164499        0.3045552840 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25164 E=    -120.833966708859     steps=   63 RMS= 0.75332E-02 Markov E=    -120.797139021978     t=     1533.7
guidesymopt> initial guidesym value for identity orientation=    -19.98344581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52142887    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99948043     iterations=     6 aa     0.787368       -0.656341         1.90720    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01093752     iterations=    13 aa      2.07661         1.35054         1.19024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05961659     iterations=    11 aa     0.309846        0.793777        0.572914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01093752     iterations=     8 aa     -1.04086       -0.137608         1.27037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01093752     iterations=    14 aa    -0.751724        0.621674       -0.235434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44553170     iterations=    12 aa      1.61379         1.63266       -0.105443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22777910     iterations=     5 aa     -2.18971       -0.432925         1.52589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93813793     iterations=    11 aa     -1.43825         1.62115       -0.796386E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14017767     iterations=     8 aa     0.415334        0.206134         3.04319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13575199     iterations=     8 aa     -1.42337       -0.113421         1.68663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01093752     iterations=    14 aa     0.308719        -2.32684       -0.953582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34884876     iterations=    11 aa     0.145986         1.23869        0.806000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01093752     iterations=    17 aa    -0.141369         1.09107        -1.60188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93813793     iterations=    13 aa    -0.942811E-02    -1.08057        -1.46653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52142887     iterations=    13 aa     -1.16110       -0.492821E-01    -1.42766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01093752     iterations=    17 aa    -0.443843        0.920424        -1.02380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00131048     iterations=     7 aa     0.611077E-01    0.521336       -0.208956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52142887     iterations=    20 aa     -1.04502       -0.338756       -0.945809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52142887     iterations=    15 aa      2.29905       -0.637585        -1.24054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14017767     iterations=     8 aa      2.89365         1.20661       -0.475165    
guidesymopt> BEST orientation guidesym value     -21.05961659     for aa     0.3098461062        0.7937773620        0.5729143641     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8339667     RMS=    0.7533239557E-02
guidesymcheck> mean and sd:         0.4403396941        0.3724994934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8176087808        1.8176087808       -3.5563377348
guidesymcheck> mean and sd:         0.4256005973        0.3487212020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7577590789        1.8560796676       -3.6406307613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25165 E=    -119.852307536662     steps=   89 RMS= 0.57977E-02 Markov E=    -120.833966708859     t=     1533.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25166 E=    -119.115500269463     steps=   56 RMS= 0.77561E-02 Markov E=    -120.833966708859     t=     1533.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25167 E=    -119.830826304380     steps=  107 RMS= 0.76245E-02 Markov E=    -120.833966708859     t=     1533.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25168 E=    -120.104149343438     steps=   66 RMS= 0.75662E-02 Markov E=    -120.833966708859     t=     1533.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25169 E=    -120.463434168995     steps=   67 RMS= 0.70275E-02 Markov E=    -120.833966708859     t=     1533.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25170 E=    -120.861404387695     steps=   59 RMS= 0.75654E-02 Markov E=    -120.833966708859     t=     1534.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.03010612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12968562    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07451310     iterations=    17 aa     -1.06644        -2.39266        -1.42871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25853430     iterations=     7 aa     0.276788         1.66220        0.877098E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54461995     iterations=    16 aa      2.09448        -1.64679        -1.53876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11728258     iterations=     7 aa     0.444474       -0.129544       -0.330902    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12968562     iterations=    14 aa     0.989184       -0.103802        -1.87561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54461995     iterations=    12 aa      1.65796        -2.43941        -1.65695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54461995     iterations=    11 aa    -0.448844E-01    -1.12952         1.24527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54461995     iterations=    25 aa      2.30516       -0.580286        -1.21744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33764914     iterations=     9 aa     -1.17507         2.88071       -0.552443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54461995     iterations=    15 aa     -1.23582        0.550389        -2.22464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90169308     iterations=    16 aa     -1.70820         1.35010        0.112262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07451310     iterations=    16 aa      1.05260        -1.91560       -0.563788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07451310     iterations=    13 aa     -1.00024        0.241293        0.631549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90169308     iterations=    12 aa     -2.30455        0.394068E-01    0.824528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90169308     iterations=     7 aa     -2.13392        -1.57540         1.37230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36129057     iterations=     7 aa    -0.981298         1.92803        -1.76819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11273166     iterations=     5 aa     -1.42476        0.199440         2.76921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50980086     iterations=    10 aa      1.80866         1.41930       -0.231404    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12968562     iterations=    11 aa     0.486704E-01    0.893937         1.15043    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12968562     iterations=    16 aa     -2.28926         1.68328        -1.27296    
guidesymopt> BEST orientation guidesym value     -21.12968562     for aa     0.8418754266        -2.381707537        0.9576898030     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8614044     RMS=    0.7565435972E-02
guidesymcheck> mean and sd:         0.4278440695        0.3924986347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2482721516        2.2482721516       -3.5978231482
guidesymcheck> mean and sd:         0.4142748128        0.3571890229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9628536900        2.0422175654       -3.5717568727
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25171 E=    -121.228968009496     steps=  101 RMS= 0.51059E-02 Markov E=    -120.861404387695     t=     1534.1
guidesymopt> initial guidesym value for identity orientation=    -19.85431886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15245301    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39396262     iterations=    19 aa     0.539258         2.07949        0.581194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23307723     iterations=     7 aa     -1.74211        0.469061       -0.711181    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73376630     iterations=    13 aa      2.44446         1.55929        -1.51535    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89550714     iterations=    28 aa      2.98418       -0.985174         1.35520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77600392     iterations=     7 aa    -0.220949         1.06810        -1.38384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39396262     iterations=    12 aa     -1.17104        0.133798E-01    -1.51070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77600392     iterations=    10 aa      1.03797        -1.93649       -0.543696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23307723     iterations=    13 aa    -0.255636        -2.10741         1.66786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20522083     iterations=    11 aa     -1.41270        0.442277       -0.313598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01904942     iterations=    15 aa    -0.181440       -0.522757        0.735527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77600392     iterations=    10 aa      2.22828       -0.174412E-01    0.681957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16001992     iterations=    13 aa      1.76977       -0.678906         1.39425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77600392     iterations=    15 aa     0.779830        -2.09031       -0.692305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77600392     iterations=    17 aa    -0.672466        0.745362       -0.422499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39396262     iterations=    17 aa      1.86774        -2.10459        -1.61751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02827983     iterations=    13 aa     0.934765        -1.65643        0.392027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45253110     iterations=    12 aa     0.762273        0.315185         1.54901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73376630     iterations=     9 aa    -0.563283         2.14375       -0.509285    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03459225     iterations=    10 aa     0.430547E-02    0.794835        0.129535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23307723     iterations=     7 aa     -1.10730        -1.50147         1.01347    
guidesymopt> BEST orientation guidesym value     -20.89550714     for aa      2.984179523       -0.9851739979         1.355203784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2289680     RMS=    0.5105900044E-02
guidesymcheck> mean and sd:         0.4301739219        0.3878790276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2383225096        2.2383225096       -3.5722641435
guidesymcheck> mean and sd:         0.4400195854        0.4008180844 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.8042782410        2.8558888166       -3.5784483546
      19        1.9430939054        2.1962971935       -3.5964068909
guidesymcheck> suggest replacing atom       19 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25172 E=     -120.4808914331 steps=  142 RMS= 0.74293E-02                               t=     1534.2
guidesymcheck> suggest replacing atom       24 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25173 E=     -121.2282624036 steps=   43 RMS= 0.59241E-02                               t=     1534.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25174 E=    -121.228915418142     steps=   64 RMS= 0.68060E-02 Markov E=    -121.228968009496     t=     1534.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25175 E=    -121.127027810151     steps=   87 RMS= 0.59778E-02 Markov E=    -121.228915418142     t=     1534.3
guidesymopt> initial guidesym value for identity orientation=    -20.03574522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75879092    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80386415     iterations=    22 aa     -2.06447         2.12980        -1.31059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12864531     iterations=     8 aa     0.254483       -0.451694        -2.72849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12196045     iterations=    27 aa      2.11492         2.10919       -0.192206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87256349     iterations=    12 aa    -0.240557         2.75877        0.549652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75879092     iterations=    13 aa      1.85404       -0.976420        0.201253    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80386415     iterations=     7 aa     0.333149        0.779636        0.512397    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80386415     iterations=    14 aa    -0.850007        -2.16246        0.307535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75879092     iterations=     8 aa    -0.784799        0.702802       -0.144017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10363073     iterations=     7 aa    -0.663550       -0.786384        -1.83775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72955791     iterations=    14 aa    -0.186086         2.26346       -0.768582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75879092     iterations=     8 aa      1.71997        -1.18669        0.568983E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75879092     iterations=    14 aa     -1.11496        0.420150E-01     1.10538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75879092     iterations=    13 aa    -0.743555        0.749238       -0.250635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38066482     iterations=    12 aa     0.536018        0.728890         2.47925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25801469     iterations=     7 aa      1.74336        0.712696       -0.785214    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80386415     iterations=    10 aa    -0.552287        -2.27974        0.443619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10654154     iterations=     8 aa    -0.185967        0.876755        0.389155E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80386415     iterations=     9 aa     0.310007        0.791685        0.569862    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80386415     iterations=     9 aa     0.835188        0.283886        -1.06368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29656736     iterations=    11 aa    -0.139319       -0.430708E-01     2.32658    
guidesymopt> BEST orientation guidesym value     -20.80386415     for aa    -0.8500072595        -2.162459323        0.3075351003     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1270278     RMS=    0.5977830836E-02
guidesymcheck> mean and sd:         0.4008762580        0.2744432991 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4303239039        0.3230511375 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25176 E=    -121.476111937275     steps=   81 RMS= 0.49023E-02 Markov E=    -121.127027810151     t=     1534.4
guidesymopt> initial guidesym value for identity orientation=    -19.98809026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38525770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37282557     iterations=     7 aa     0.661176        0.199010         1.21165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37282557     iterations=    25 aa     0.363641        0.900896         2.89398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06181240     iterations=    13 aa      2.11836       -0.126234E-01     2.14965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26876842     iterations=     8 aa     -1.50972       -0.905390        0.415149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02799311     iterations=    12 aa     0.312829        -2.33110        -2.12843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14560274     iterations=    10 aa     -1.49994        0.476602       -0.427926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83454603     iterations=     8 aa    -0.616036        0.332986        -2.49504    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38525770     iterations=    30 aa     -1.22114         2.31280         1.39597    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71523924     iterations=    29 aa      1.10804        -1.90656       -0.428701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14383610     iterations=    21 aa    -0.212250         1.64889        0.521960    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38525770     iterations=    13 aa      1.82311        -1.99912        -1.46619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08157577     iterations=    11 aa     -2.25979        -1.69056        0.187730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26876842     iterations=    14 aa    -0.961657        -1.62077         1.11461    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71523924     iterations=    10 aa      1.91674         1.86783         1.39616    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96758754     iterations=     8 aa    -0.229531        -2.33742        0.571574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97200496     iterations=    18 aa     0.148614         2.70443         1.56175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76133698     iterations=    10 aa     0.300810E-01     2.33678       -0.864660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76133698     iterations=    21 aa     0.133619        -1.01036        -1.20544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76133698     iterations=    13 aa    -0.429210         2.22977       -0.658439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09965976     iterations=     9 aa     0.788488E-01   -0.537906       -0.434111    
guidesymopt> BEST orientation guidesym value     -20.96758754     for aa    -0.2295309322        -2.337420472        0.5715742432     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4761119     RMS=    0.4902341690E-02
guidesymcheck> mean and sd:         0.3975560455        0.3585280800 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.6001636962        1.6001636962       -2.9399121543
      28        2.0178687432        2.0178687432       -3.6089322255
guidesymcheck> suggest replacing atom       28 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25177 E=     -120.4818722166 steps=   58 RMS= 0.73149E-02                               t=     1534.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25178 E=     -120.9959666488 steps=   62 RMS= 0.47832E-02                               t=     1534.5
guidesymcheck> mean and sd:         0.4158853108        0.3798365617 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      32        1.5706398796        1.9243171215       -3.8073498494
      19        1.6317908809        1.7607186271       -2.7694754943
      24        1.8434259366        3.0050236159       -3.3756674203
guidesymcheck> suggest replacing atom       24 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25179 E=     -121.4759601566 steps=   70 RMS= 0.69856E-02                               t=     1534.5
guidesymcheck> suggest replacing atom       32 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25180 E=     -120.3787162050 steps=   58 RMS= 0.69671E-02                               t=     1534.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25181 E=    -120.310503102828     steps=  236 RMS= 0.71403E-02 Markov E=    -121.476111937275     t=     1534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25182 E=    -120.412323595422     steps=   89 RMS= 0.61803E-02 Markov E=    -121.476111937275     t=     1534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25183 E=    -118.975708515864     steps=  102 RMS= 0.67728E-02 Markov E=    -121.476111937275     t=     1534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25184 E=    -119.502814883601     steps=   82 RMS= 0.77085E-02 Markov E=    -121.476111937275     t=     1534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25185 E=    -120.733746836336     steps=   78 RMS= 0.75185E-02 Markov E=    -121.476111937275     t=     1534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25186 E=    -120.407438731228     steps=   63 RMS= 0.64401E-02 Markov E=    -121.476111937275     t=     1534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25187 E=    -120.552150520699     steps=   67 RMS= 0.77021E-02 Markov E=    -121.476111937275     t=     1535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25188 E=    -121.475645582697     steps=   50 RMS= 0.68893E-02 Markov E=    -121.476111937275     t=     1535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25189 E=    -120.007198962205     steps=   79 RMS= 0.59014E-02 Markov E=    -121.475645582697     t=     1535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25190 E=    -119.816781282139     steps=   91 RMS= 0.76389E-02 Markov E=    -121.475645582697     t=     1535.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25191 E=    -119.849369960143     steps=  176 RMS= 0.59034E-02 Markov E=    -121.475645582697     t=     1535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25192 E=    -119.285999528229     steps=  127 RMS= 0.74372E-02 Markov E=    -121.475645582697     t=     1535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25193 E=    -119.568935901440     steps=  114 RMS= 0.71060E-02 Markov E=    -121.475645582697     t=     1535.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25194 E=    -119.792442416878     steps=  122 RMS= 0.65614E-02 Markov E=    -121.475645582697     t=     1535.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25195 E=    -120.691685435882     steps=   78 RMS= 0.74758E-02 Markov E=    -121.475645582697     t=     1535.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25196 E=    -119.868763895560     steps=  109 RMS= 0.75923E-02 Markov E=    -121.475645582697     t=     1535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25197 E=    -120.339351616417     steps=  117 RMS= 0.71456E-02 Markov E=    -121.475645582697     t=     1535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25198 E=    -120.389215366908     steps=   95 RMS= 0.45204E-02 Markov E=    -121.475645582697     t=     1535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25199 E=    -121.475277538306     steps=   79 RMS= 0.75512E-02 Markov E=    -121.475645582697     t=     1535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25200 E=    -119.894972832352     steps=   86 RMS= 0.74474E-02 Markov E=    -121.475277538306     t=     1535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25201 E=    -121.475728887573     steps=   49 RMS= 0.79248E-02 Markov E=    -121.475277538306     t=     1535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25202 E=    -120.562394037009     steps=  106 RMS= 0.62820E-02 Markov E=    -121.475728887573     t=     1535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25203 E=    -121.475948426953     steps=   80 RMS= 0.46237E-02 Markov E=    -121.475728887573     t=     1535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25204 E=    -119.913679326360     steps=  119 RMS= 0.73576E-02 Markov E=    -121.475948426953     t=     1535.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25205 E=    -119.858164697271     steps=  127 RMS= 0.53229E-02 Markov E=    -121.475948426953     t=     1536.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25206 E=    -120.319930338532     steps=   94 RMS= 0.78789E-02 Markov E=    -121.475948426953     t=     1536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25207 E=    -120.401341672829     steps=   63 RMS= 0.74489E-02 Markov E=    -121.475948426953     t=     1536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25208 E=    -120.055254989296     steps=   92 RMS= 0.50232E-02 Markov E=    -121.475948426953     t=     1536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25209 E=    -120.046017603687     steps=   98 RMS= 0.68463E-02 Markov E=    -121.475948426953     t=     1536.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25210 E=    -120.244864701022     steps=   74 RMS= 0.46522E-02 Markov E=    -121.475948426953     t=     1536.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25211 E=    -120.340698662746     steps=   94 RMS= 0.78988E-02 Markov E=    -121.475948426953     t=     1536.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25212 E=    -120.471152721392     steps=  101 RMS= 0.63136E-02 Markov E=    -121.475948426953     t=     1536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25213 E=    -120.305468910337     steps=  125 RMS= 0.79149E-02 Markov E=    -121.475948426953     t=     1536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25214 E=    -121.540485385283     steps=  146 RMS= 0.77159E-02 Markov E=    -121.475948426953     t=     1536.5
guidesymopt> initial guidesym value for identity orientation=    -19.80368475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60013915    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60013915     iterations=     9 aa    -0.710695        0.961999         2.37746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95904049     iterations=    11 aa     -2.17896       -0.230243         2.26046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76219065     iterations=     7 aa     -1.73862        0.679383E-01    -1.78686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71076796     iterations=    13 aa    -0.437279       -0.564287        -1.18259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71514843     iterations=    10 aa     0.992668        0.600158         1.48119    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60013915     iterations=    15 aa     0.829831        0.421499       -0.806330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06203935     iterations=     9 aa     -2.24190        -1.49960        0.730205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57433167     iterations=    14 aa     0.133584         1.20329        -1.85378    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95904049     iterations=    20 aa    -0.664061         1.41610        0.534692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95904049     iterations=    13 aa     -1.41737        0.961304         1.35510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92248323     iterations=     8 aa      2.56382        -1.64149       -0.200903E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60013915     iterations=     9 aa     -2.12259       -0.877413       -0.545762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57433167     iterations=    14 aa     -1.12574       -0.317974         1.66536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80858534     iterations=    14 aa     -2.23773       -0.684070E-02     1.19334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08233612     iterations=     7 aa     -2.75962       -0.226028E-01    0.488895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06203935     iterations=    11 aa    -0.128614E-01   -0.803889        -2.29523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19501704     iterations=     9 aa    -0.787847       -0.850535       -0.488606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36356349     iterations=    11 aa      1.12122        0.859576        -2.81673    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60013915     iterations=    10 aa     0.633076        -2.35207        0.947313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06387463     iterations=     8 aa     -1.04517       -0.198715        -1.24302    
guidesymopt> BEST orientation guidesym value     -20.60013915     for aa     0.7079962070E-02    0.9682495409         1.223115044     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5404854     RMS=    0.7715927167E-02
guidesymcheck> mean and sd:         0.4215039047        0.2982115817 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4169113886        0.3108082777 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7682142002        2.1250676023       -3.7062246568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25215 E=    -120.716235733942     steps=   79 RMS= 0.71456E-02 Markov E=    -121.540485385283     t=     1536.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25216 E=    -121.120379140037     steps=  115 RMS= 0.69196E-02 Markov E=    -121.540485385283     t=     1536.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25217 E=    -120.788034123042     steps=   63 RMS= 0.53708E-02 Markov E=    -121.540485385283     t=     1536.7
guidesymopt> initial guidesym value for identity orientation=    -20.06347036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97765050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33484659     iterations=    13 aa      1.77715         1.08517       -0.663558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97108966     iterations=    10 aa     0.765581       -0.909951        0.647118    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97765050     iterations=    14 aa     -1.70099        -1.43241       -0.192413    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67936450     iterations=    11 aa    -0.825939        0.547935        0.153945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67936450     iterations=    19 aa     -1.09554       -0.245406         1.61602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85208926     iterations=     8 aa     -1.11850         1.43965        -1.11749    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97765050     iterations=    14 aa      1.05543       -0.378043E-01    -1.67347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98652602     iterations=    11 aa      1.86462        0.742456       -0.187090E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09142984     iterations=    12 aa    -0.324403        -1.60351       -0.462071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67936450     iterations=    19 aa     0.498731         1.20085        -2.31730    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67936450     iterations=    13 aa      2.26647        0.706206         1.05848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44836919     iterations=    15 aa     0.414080        -1.09753         1.95727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09142984     iterations=    12 aa     -1.38507        -1.19805        -1.43162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79348464     iterations=    16 aa    -0.716112         2.13074       -0.535509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09142984     iterations=     7 aa      1.19752         1.20764        -1.37366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79348464     iterations=    12 aa     0.179243       -0.991784        -1.15796    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97765050     iterations=    23 aa      1.03442        0.357707E-01    -1.54641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33484659     iterations=    15 aa    -0.685537         2.06330        0.995764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67936450     iterations=    13 aa     -1.08762       -0.554981         2.05648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79348464     iterations=    11 aa     0.399399         2.38236        -1.02347    
guidesymopt> BEST orientation guidesym value     -20.97765050     for aa      1.055432564       -0.3780431164E-01    -1.673468768     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7880341     RMS=    0.5370789454E-02
guidesymcheck> mean and sd:         0.3754753634        0.2702110861 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3753047458        0.2678877042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.1903260791        1.7614489796       -3.8750890768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25218 E=    -119.523350005284     steps=   91 RMS= 0.45841E-02 Markov E=    -120.788034123042     t=     1536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25219 E=    -118.904466877379     steps=   98 RMS= 0.79731E-02 Markov E=    -120.788034123042     t=     1536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25220 E=    -120.446077291564     steps=  102 RMS= 0.70208E-02 Markov E=    -120.788034123042     t=     1536.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25221 E=    -120.445968708031     steps=  119 RMS= 0.79015E-02 Markov E=    -120.788034123042     t=     1537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25222 E=    -120.874704534558     steps=  104 RMS= 0.63185E-02 Markov E=    -120.788034123042     t=     1537.0
guidesymopt> initial guidesym value for identity orientation=    -20.14364576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86246480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10284003     iterations=    10 aa     -1.66089         1.26021         1.93665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65225325     iterations=    16 aa     -1.24204       -0.553746         1.80934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35654778     iterations=     8 aa     -1.09437       -0.234699         2.06390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44505239     iterations=    11 aa     -2.25241        0.426530        0.594439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10367422     iterations=    12 aa     -1.31933        0.787584         1.39622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06343262     iterations=    11 aa     -2.75153        0.978552        0.371988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44505239     iterations=    19 aa     -2.32034        0.158606        0.714864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46632308     iterations=    13 aa     -1.09285        0.708954        -2.49127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44505239     iterations=    11 aa    -0.178449E-01     2.37851       -0.862306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35654778     iterations=    11 aa     -2.13000        -1.79720        -1.36286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43540832     iterations=    12 aa     -1.68883       -0.472588        0.855547E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09802394     iterations=    14 aa      1.08991        0.984170        0.266947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25344475     iterations=    10 aa    -0.125054        0.264575E-01    0.524343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43540832     iterations=    14 aa      1.26096        0.607598        0.391092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44505239     iterations=    16 aa     0.123736         2.39901       -0.916939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44505239     iterations=    12 aa    -0.641576         2.19952       -0.589240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99283281     iterations=     8 aa    -0.664732         1.98886        0.347729    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86246480     iterations=    13 aa    -0.845428        -2.08310        0.363804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43540832     iterations=    13 aa     0.872302         1.22343         1.21304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78487541     iterations=    11 aa     0.172947         2.48435       -0.954539E-01
guidesymopt> BEST orientation guidesym value     -20.86246480     for aa    -0.8454281851        -2.083104987        0.3638044854     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8747045     RMS=    0.6318548364E-02
guidesymcheck> mean and sd:         0.4476983672        0.3484670519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5799017310        1.5799017310       -3.0608331839
guidesymcheck> mean and sd:         0.4374784188        0.3597773619 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.1686775466        3.7485792776       -3.0608331839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25223 E=    -119.974055761119     steps=   65 RMS= 0.70959E-02 Markov E=    -120.874704534558     t=     1537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25224 E=    -121.090384450178     steps=  101 RMS= 0.46706E-02 Markov E=    -120.874704534558     t=     1537.2
guidesymopt> initial guidesym value for identity orientation=    -20.05172355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83023955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24227166     iterations=     9 aa    -0.879975         2.27798       -0.843490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52535584     iterations=    27 aa      1.87818        -2.28604        -1.43848    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30400624     iterations=     9 aa    -0.728690       -0.848514        0.645355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12573209     iterations=     8 aa    -0.267143        -1.75752       -0.872056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16551622     iterations=     8 aa     0.958505        -1.06235         1.46337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52535584     iterations=    14 aa     0.189876         2.30793        0.675356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54887238     iterations=    13 aa    -0.306343        -1.08668        -2.01838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39660421     iterations=    17 aa     0.620019        -2.88302        0.407885E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12215175     iterations=     6 aa      2.90566        0.430875        -1.04361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16551622     iterations=    13 aa     0.666948        -1.18575         1.09648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07658364     iterations=     9 aa     -1.77509         1.86748        -1.87138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39660421     iterations=    13 aa     0.144994        -2.94371       -0.581560E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63059082     iterations=    16 aa     0.972538E-01    -2.07864        -1.09961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12573209     iterations=     8 aa     0.816386         1.43115        -1.53177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30400624     iterations=     9 aa    -0.839953         1.34970        -2.59919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30400624     iterations=    16 aa     -1.14348         2.37462         1.60729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16721162     iterations=     9 aa     -1.12655         1.47780         1.45558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12573209     iterations=    12 aa      1.82704       -0.456144         1.28388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12573209     iterations=    12 aa      1.68685       -0.695621         1.08240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12573209     iterations=    13 aa    -0.688898         1.26943        0.934359E-01
guidesymopt> BEST orientation guidesym value     -20.83023955     for aa     0.8612265012        0.3619151406       -0.7010326224     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0903845     RMS=    0.4670553284E-02
guidesymcheck> mean and sd:         0.4357482395        0.3225058229 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508974800        0.3612461157 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.6127969498        2.2502717937       -3.4624429845
      56        1.6449778983        2.6876537819       -3.2411264375
guidesymcheck> suggest replacing atom       56 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25225 E=     -120.5381396199 steps=   79 RMS= 0.59212E-02                               t=     1537.2
guidesymcheck> suggest replacing atom       24 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25226 E=     -120.7870321871 steps=   59 RMS= 0.70927E-02                               t=     1537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25227 E=    -119.746810948410     steps=   76 RMS= 0.74228E-02 Markov E=    -121.090384450178     t=     1537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25228 E=    -120.492861818043     steps=  109 RMS= 0.67653E-02 Markov E=    -121.090384450178     t=     1537.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25229 E=    -120.837092572168     steps=  115 RMS= 0.67996E-02 Markov E=    -121.090384450178     t=     1537.4
guidesymopt> initial guidesym value for identity orientation=    -19.67440294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37092821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43910168     iterations=    18 aa     -1.27027       -0.365056         1.59349    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43910168     iterations=     9 aa    -0.580105         1.04514       -0.758699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01976736     iterations=    17 aa      1.09019        0.475723        -1.33332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82364161     iterations=     7 aa     0.697663       -0.461969         1.85537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11450058     iterations=    11 aa      1.22932       -0.771378        -1.40263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40575929     iterations=    12 aa    -0.382087E-01    -1.02747        -1.54034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35230847     iterations=    12 aa     -1.84913        -2.02480        -1.34046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04868846     iterations=     9 aa     0.617267        -1.03654        -2.54550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99994883     iterations=    14 aa     0.284246       -0.370732        -2.58190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97812254     iterations=    10 aa     -2.24608       -0.554530        -1.81177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22325443     iterations=    11 aa     0.588861        0.507246       -0.744243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40575929     iterations=     9 aa    -0.448337        -1.07106        -2.18140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16289574     iterations=    12 aa      2.10206         2.02320        0.521678E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95581707     iterations=    14 aa     -1.59953        0.988824E-01   -0.435936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16984705     iterations=    16 aa      1.94894       -0.841662       -0.398719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09354153     iterations=     9 aa      2.23598        0.121362        -1.88075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14726500     iterations=    24 aa      1.73518       -0.794401         1.84038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97812254     iterations=     9 aa     0.689848        -1.68605        0.441238    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48059778     iterations=    19 aa     -2.41087         1.61745         1.53822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09354153     iterations=    11 aa     -1.24173         1.42816         1.18910    
guidesymopt> BEST orientation guidesym value     -20.48059778     for aa     -2.410872020         1.617445555         1.538221342     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8370926     RMS=    0.6799567002E-02
guidesymcheck> mean and sd:         0.4297391664        0.2694507567 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4411306701        0.2765781573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25230 E=    -120.180116998068     steps=  171 RMS= 0.67221E-02 Markov E=    -120.837092572168     t=     1537.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25231 E=    -120.346729551184     steps=   90 RMS= 0.77521E-02 Markov E=    -120.837092572168     t=     1537.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25232 E=    -120.771077088650     steps=  127 RMS= 0.68048E-02 Markov E=    -120.837092572168     t=     1537.7
guidesymopt> initial guidesym value for identity orientation=    -19.80791929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54000494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54000494     iterations=    15 aa      1.84568       -0.832736        0.266981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42390459     iterations=    17 aa    -0.595100        -1.07323        -2.39269    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67602931     iterations=     9 aa    -0.150692         2.36677        0.792084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42390459     iterations=    10 aa     -2.29440        -1.17117         1.20614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81017961     iterations=    11 aa     0.438232        0.169416       -0.800923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83322940     iterations=    12 aa    -0.525892         1.39824         1.03810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12913968     iterations=     8 aa      1.72856       -0.660954         1.74591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42390459     iterations=    12 aa      1.00989       -0.257445E-02     1.39663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12913968     iterations=    13 aa    -0.293973         1.58067        0.197446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54000494     iterations=     7 aa      1.69920        -1.08426        0.841316E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99224450     iterations=    10 aa      2.69834        -1.37892        0.922523E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67602931     iterations=     8 aa     0.954560         2.04347        0.281872    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67602931     iterations=    19 aa      1.47642         1.68505       -0.230422E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54000494     iterations=    13 aa     0.914891         1.36186        -2.59446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88441193     iterations=     9 aa      1.00808       -0.926308        0.716197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10810357     iterations=    18 aa    -0.439818E-01   -0.455147        -1.66186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91783244     iterations=    13 aa      1.60413        0.741145        0.655273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65717835     iterations=    16 aa     -1.88314        0.816961        -1.51688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12379552     iterations=    10 aa      1.29718       -0.612759        -1.22470    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67602931     iterations=     9 aa     0.811244E-01   -0.990189         1.44398    
guidesymopt> BEST orientation guidesym value     -20.67602931     for aa     0.9545595360         2.043468545        0.2818715531     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7710771     RMS=    0.6804838894E-02
guidesymcheck> mean and sd:         0.4169064864        0.3231819120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5673892254        1.5673892254       -3.6541570595
guidesymcheck> mean and sd:         0.4089613350        0.2997267377 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25233 E=    -120.766767164837     steps=   74 RMS= 0.78108E-02 Markov E=    -120.771077088650     t=     1537.8
guidesymopt> initial guidesym value for identity orientation=    -19.81204233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54075661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99152128     iterations=    21 aa      2.99599        0.820033        0.178596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42456745     iterations=    14 aa     -2.38519       -0.398333        0.957311    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54075661     iterations=     8 aa      1.68507        -1.09186        0.857311E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92603093     iterations=    14 aa    -0.721054        -1.56536         1.83377    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08339200     iterations=    11 aa     0.996244        0.580887        -3.00376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90894662     iterations=    10 aa     -1.71358        -1.35062        -2.06171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14021077     iterations=     8 aa      1.52470         1.05478        -1.52017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21903302     iterations=    12 aa    -0.103810        -2.41026        0.763787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02558105     iterations=     8 aa     -1.38230       -0.460854        -2.33163    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69300410     iterations=    10 aa     0.562772        -1.00241         2.21548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10221261     iterations=    15 aa     0.881507E-02     1.69189         2.08077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26188370     iterations=    11 aa    -0.657902        -2.03894        0.205682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93228028     iterations=    10 aa    -0.692992        0.146507        -1.12441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14021077     iterations=    14 aa      1.02439        -1.25509        0.992718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93594144     iterations=     9 aa     0.800799       -0.702634        -1.97612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14021077     iterations=     9 aa    -0.952287E-01    -1.53274       -0.183955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42456745     iterations=    10 aa      1.00986         2.36066        -1.19278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87231559     iterations=     8 aa     0.635481E-01    0.732318        -2.39328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83640453     iterations=     9 aa      2.71382       -0.669836E-01     1.19249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93228028     iterations=     8 aa      1.70418         1.84519        0.378760    
guidesymopt> BEST orientation guidesym value     -20.69300410     for aa     0.5627715989        -1.002411042         2.215484787     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7667672     RMS=    0.7810819721E-02
guidesymcheck> mean and sd:         0.4055842068        0.2960873750 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4112146025        0.3213775137 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5784332319        1.8408415827       -3.6492674550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25234 E=    -119.203762335156     steps=   68 RMS= 0.66377E-02 Markov E=    -120.766767164837     t=     1537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25235 E=    -120.722925234342     steps=   94 RMS= 0.78647E-02 Markov E=    -120.766767164837     t=     1537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25236 E=    -120.885450503237     steps=  113 RMS= 0.62658E-02 Markov E=    -120.766767164837     t=     1538.0
guidesymopt> initial guidesym value for identity orientation=    -20.10950812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79811334    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53059308     iterations=     9 aa     -2.29771        0.452906        0.785002    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79811334     iterations=    21 aa     -1.05670        0.809480        -2.87519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92060408     iterations=    13 aa     -1.34535        0.749260        -1.08460    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09707560     iterations=     8 aa    -0.390580         1.88233        0.206631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75107309     iterations=     9 aa    -0.678378       -0.721891        0.433228E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40835475     iterations=    12 aa    -0.208013       -0.313498E-01   -0.880791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57661508     iterations=     8 aa     -1.83577         2.33783        -1.40345    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79811334     iterations=    18 aa     0.399895       -0.952498         1.92048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71252786     iterations=     9 aa    -0.253701         1.01547         1.24273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84896160     iterations=     5 aa     0.623295         1.35686        0.683516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40835475     iterations=    10 aa    -0.211843       -0.178057E-01    -1.01175    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95403151     iterations=     8 aa    -0.418146E-01    0.609485        -1.73214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24143637     iterations=     8 aa     -1.93479        0.621090         2.00159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18487567     iterations=    14 aa      1.78613        -1.64355        0.217647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05374134     iterations=     9 aa     -1.79811         1.56194         1.03239    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79811334     iterations=     9 aa    -0.995897       -0.704314E-02    -1.71788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18950650     iterations=     9 aa    -0.244307       -0.305209        -2.07640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71252786     iterations=    16 aa      1.03332        -2.11351        0.966481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24646657     iterations=    10 aa     -1.71147         1.10865        -1.17857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75107309     iterations=     9 aa    -0.907039       -0.441010       -0.623162    
guidesymopt> BEST orientation guidesym value     -20.79811334     for aa     -1.056701363        0.8094802534        -2.875186089     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8854505     RMS=    0.6265807778E-02
guidesymcheck> mean and sd:         0.4352639522        0.3533315224 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4405453299        0.4022092882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2791066372        3.5436039516       -3.4574996783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25237 E=    -119.911867514926     steps=   55 RMS= 0.49824E-02 Markov E=    -120.885450503237     t=     1538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25238 E=    -119.365541519697     steps=   79 RMS= 0.68784E-02 Markov E=    -120.885450503237     t=     1538.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25239 E=    -120.264911991130     steps=  135 RMS= 0.65809E-02 Markov E=    -120.885450503237     t=     1538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25240 E=    -120.750420199061     steps=   68 RMS= 0.67473E-02 Markov E=    -120.885450503237     t=     1538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25241 E=    -120.062586762272     steps=  100 RMS= 0.68860E-02 Markov E=    -120.885450503237     t=     1538.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25242 E=    -120.297347411177     steps=   72 RMS= 0.79450E-02 Markov E=    -120.885450503237     t=     1538.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25243 E=    -119.918036949536     steps=   89 RMS= 0.62962E-02 Markov E=    -120.885450503237     t=     1538.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25244 E=    -120.912766045852     steps=  104 RMS= 0.65303E-02 Markov E=    -120.885450503237     t=     1538.4
guidesymopt> initial guidesym value for identity orientation=    -20.26817871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38306421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19088542     iterations=     9 aa      2.37014        0.505418       -0.867410E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50487119     iterations=    20 aa     0.839715        -1.01997        -2.71860    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89956456     iterations=     9 aa      1.01107       -0.318325         1.08805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02068904     iterations=    11 aa     -2.16151         2.11758        0.842975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50487119     iterations=    12 aa     0.632704        0.650503        0.328801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29499041     iterations=     8 aa    -0.289027       -0.212237         1.33778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41776411     iterations=    10 aa      1.81460         1.85313         1.57005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84063734     iterations=    18 aa      2.31097        0.362516       -0.741132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14604176     iterations=    12 aa     0.718398        -1.34923         1.60074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41776411     iterations=    23 aa     -1.11647       -0.996219         2.42131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50487119     iterations=    14 aa     0.746531        0.508203       -0.464822E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28643173     iterations=     8 aa      1.63985       -0.403573       -0.610244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44263262     iterations=    16 aa    -0.312647         1.28939        -2.19813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50487119     iterations=    14 aa     -2.29697        0.895854        -1.00246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50487119     iterations=    13 aa     -1.99476        -1.02656       -0.159738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15471078     iterations=    12 aa     -1.74216        -2.48644        0.118238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39460914     iterations=    16 aa    -0.695881        -1.25032         2.91188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14109195     iterations=     9 aa      1.49158        -1.95431        0.378181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29499041     iterations=    14 aa      1.29289         2.67992        0.457899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29603402     iterations=     8 aa     -1.06963         1.31135         1.24391    
guidesymopt> BEST orientation guidesym value     -20.89956456     for aa      1.011065347       -0.3183254299         1.088053140     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9127660     RMS=    0.6530331984E-02
guidesymcheck> mean and sd:         0.4225985218        0.3130728431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6491621878        1.6491621878       -3.4854950061
guidesymcheck> mean and sd:         0.4246790006        0.3036687735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.3527874376        2.2883035903       -2.9359918161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25245 E=    -119.518241188654     steps=  146 RMS= 0.66280E-02 Markov E=    -120.912766045852     t=     1538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25246 E=    -120.093189322664     steps=   58 RMS= 0.72867E-02 Markov E=    -120.912766045852     t=     1538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25247 E=    -120.747208248352     steps=  106 RMS= 0.69591E-02 Markov E=    -120.912766045852     t=     1538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25248 E=    -120.912073663155     steps=   70 RMS= 0.61276E-02 Markov E=    -120.912766045852     t=     1538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25249 E=    -119.424365111952     steps=  140 RMS= 0.72011E-02 Markov E=    -120.912073663155     t=     1538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25250 E=    -120.545659957679     steps=   55 RMS= 0.71998E-02 Markov E=    -120.912073663155     t=     1538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25251 E=    -120.727540112056     steps=  114 RMS= 0.79097E-02 Markov E=    -120.912073663155     t=     1538.9
guidesymopt> initial guidesym value for identity orientation=    -20.20690630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51042293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07135244     iterations=    12 aa    -0.924615        -1.05408        -2.47372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80580763     iterations=    15 aa      2.14668        0.856182       -0.467599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07135244     iterations=    14 aa     0.482655E-01    -1.08404        -1.15285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80580763     iterations=    12 aa    -0.950241         2.37274         1.07820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55758524     iterations=    21 aa      2.25251        -1.87220         1.35356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38411188     iterations=     8 aa      2.72754         1.65823       -0.217912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53727290     iterations=    13 aa    -0.896578        0.646422        0.370850E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97032137     iterations=     9 aa      1.22152       -0.849751        -1.45512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24522417     iterations=     6 aa      1.26544         1.29765        -1.52896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38411188     iterations=    13 aa     0.129975       -0.716869E-01    0.236717    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07135244     iterations=     9 aa    -0.154451        -1.12095        -1.47664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17434374     iterations=    10 aa     -1.23877       -0.957546       -0.688701    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53727290     iterations=    21 aa      1.84825       -0.873297        0.232332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80580763     iterations=     9 aa    -0.231789E-01     2.39385        0.765884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10153371     iterations=     9 aa      2.13840        -1.90495       -0.207080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38192550     iterations=    12 aa     -1.96229       -0.358711       -0.898225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20896816     iterations=    10 aa      1.04582         1.67285       -0.772796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18464391     iterations=    11 aa     0.407949         1.32690        -1.22618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40757200     iterations=     8 aa     0.836832        0.639836       -0.746147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32541417     iterations=     8 aa      2.06493        0.191314       -0.419236    
guidesymopt> BEST orientation guidesym value     -21.07135244     for aa     0.4826549530E-01    -1.084036965        -1.152846399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7275401     RMS=    0.7909691443E-02
guidesymcheck> mean and sd:         0.4279415242        0.3631829958 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241536370        0.3486947924 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25252 E=    -121.430128001078     steps=   95 RMS= 0.68618E-02 Markov E=    -120.727540112056     t=     1539.0
guidesymopt> initial guidesym value for identity orientation=    -20.03383537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19931241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87038839     iterations=    18 aa     -1.38364        0.668887        0.567384E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68314681     iterations=     8 aa     0.984972        -2.42244         1.30609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44949906     iterations=     9 aa    -0.816380        0.528229         2.96773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59391587     iterations=     9 aa     -1.65685         2.14230         1.43545    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92142816     iterations=    17 aa     0.479874       -0.901296       -0.348616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19931241     iterations=    15 aa    -0.186332        0.200803        -2.94434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10658933     iterations=     9 aa      2.52329         1.51203       -0.401134    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54824953     iterations=    14 aa    -0.861457        0.392779        0.938211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44949906     iterations=     9 aa     0.280361        0.569079        0.206276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59391587     iterations=    14 aa     0.110165         2.30357        0.865320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68314681     iterations=    12 aa      1.01765       -0.361248E-01    -1.21778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59391587     iterations=     9 aa      2.04342        0.800374       -0.418188    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92142816     iterations=    21 aa      1.19692        0.901044         2.69147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68314681     iterations=     8 aa     -1.85556        -1.16793       -0.734342E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59391587     iterations=     9 aa     -1.09476        0.155098        -1.60321    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92142816     iterations=    12 aa      1.20800        0.818555         2.61367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09227950     iterations=    14 aa    -0.884524E-01   -0.168661        -2.45158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10171940     iterations=     8 aa     -1.08854        -1.54663         1.31767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18902207     iterations=    21 aa     -1.17353       -0.580604        -1.01522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18902207     iterations=    11 aa    -0.381174         1.98230        0.945205    
guidesymopt> BEST orientation guidesym value     -20.92142816     for aa      1.196920505        0.9010438678         2.691466586     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4301280     RMS=    0.6861757760E-02
guidesymcheck> mean and sd:         0.4042428107        0.3108653725 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.3510449902        1.3510449902       -3.6994891050
      35        1.4282567993        1.4282567993       -3.0688890800
guidesymcheck> suggest replacing atom       35 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25253 E=     -120.9500316363 steps=   89 RMS= 0.79444E-02                               t=     1539.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25254 E=     -120.6705470261 steps=   53 RMS= 0.76754E-02                               t=     1539.1
guidesymcheck> mean and sd:         0.4439975586        0.3484311181 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7310060027        3.0820509929       -1.9229685803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25255 E=    -120.609196678736     steps=   73 RMS= 0.77166E-02 Markov E=    -121.430128001078     t=     1539.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25256 E=    -119.640643474643     steps=   88 RMS= 0.64879E-02 Markov E=    -121.430128001078     t=     1539.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25257 E=    -121.448160334822     steps=   89 RMS= 0.68076E-02 Markov E=    -121.430128001078     t=     1539.2
guidesymopt> initial guidesym value for identity orientation=    -20.03133430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20142150    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49336411     iterations=    17 aa    -0.357799         1.08216        -1.00892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44075437     iterations=    10 aa     -1.65219        -1.89117       -0.137157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03286207     iterations=    12 aa     0.641520         2.52911        0.873605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33884430     iterations=    15 aa     -1.61314        0.630504         1.99188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98647834     iterations=    11 aa     -1.35099        0.347476       -0.283750    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89860785     iterations=    13 aa     -2.20697        0.407598        0.792687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73482246     iterations=     9 aa     0.408591        0.910263        0.970673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23527594     iterations=     6 aa     0.821879        -1.24352         1.88054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19367644     iterations=    12 aa     0.206010         1.18934        0.670156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24300207     iterations=     9 aa     0.986184       -0.979746        -1.54402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19367644     iterations=    14 aa     -1.42018        -1.37262       -0.327046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73482246     iterations=    10 aa     0.947956        0.235109       -0.697032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88481432     iterations=    17 aa     -1.52654        0.282291        0.445146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23040603     iterations=    11 aa      2.82467        -1.10648       -0.228173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44075437     iterations=    11 aa     -2.08641         2.39346       -0.997292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73482246     iterations=    19 aa     -2.24949        0.891061        -1.05249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32176004     iterations=    12 aa     0.920063        0.136046        -1.69231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75647946     iterations=    12 aa     0.196469        -1.98053         1.76350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44075437     iterations=     9 aa     -2.60531         1.37486       -0.967187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93859241     iterations=    10 aa     0.427139E-01    -2.00767        0.313037    
guidesymopt> BEST orientation guidesym value     -20.89860785     for aa     -2.206971112        0.4075984668        0.7926870809     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4481603     RMS=    0.6807623158E-02
guidesymcheck> mean and sd:         0.4559459561        0.3597614863 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7684624087        1.7684624087       -3.6995859482
guidesymcheck> mean and sd:         0.4114748293        0.3140786578 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.4107110832        3.1791734918       -3.6995859482
      35        1.4617708154        1.8724520306       -3.1173904993
guidesymcheck> suggest replacing atom       35 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25258 E=     -120.9521681252 steps=   76 RMS= 0.76283E-02                               t=     1539.3
guidesymcheck> suggest replacing atom       14 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25259 E=     -120.6698288722 steps=   84 RMS= 0.66103E-02                               t=     1539.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25260 E=    -119.272540950372     steps=  111 RMS= 0.71631E-02 Markov E=    -121.448160334822     t=     1539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25261 E=    -121.448349392379     steps=   78 RMS= 0.78004E-02 Markov E=    -121.448160334822     t=     1539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25262 E=    -120.654057815552     steps=   97 RMS= 0.76244E-02 Markov E=    -121.448349392379     t=     1539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25263 E=    -118.100018844441     steps=   82 RMS= 0.78610E-02 Markov E=    -121.448349392379     t=     1539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25264 E=    -120.400310295597     steps=  119 RMS= 0.54084E-02 Markov E=    -121.448349392379     t=     1539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25265 E=    -121.758134057903     steps=  138 RMS= 0.61981E-02 Markov E=    -121.448349392379     t=     1539.7
guidesymopt> initial guidesym value for identity orientation=    -20.01437277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15854933    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18550313     iterations=     8 aa    -0.443167         2.39922         1.52624    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90087641     iterations=    13 aa     -1.99512        -1.95798         1.52787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59946197     iterations=    16 aa     -1.04989        -2.27801        -1.05705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99826354     iterations=     8 aa      2.59664         1.02352        0.196818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35487179     iterations=     7 aa     0.125315         1.95525        0.569924    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90087641     iterations=    15 aa      1.16925        0.258217         1.90709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24715224     iterations=    17 aa     -1.82193        0.710733       -0.759918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28173442     iterations=    11 aa     0.614436         1.37988       -0.643745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35487179     iterations=     6 aa      1.56662         1.17916       -0.579861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42410039     iterations=    12 aa     -1.16973       -0.779390E-01     1.25485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35487179     iterations=    10 aa    -0.739324       -0.981780       -0.269170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07501175     iterations=    13 aa     -1.17615         1.04517         2.25580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98753691     iterations=     8 aa    -0.627498E-01    -1.70820        -1.23644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79442305     iterations=     9 aa      1.03347       -0.895467E-01    -1.30210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98753691     iterations=     6 aa     -1.07408         1.15529       -0.251453E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15854933     iterations=     9 aa    -0.121824        0.232339E-01    -1.40234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42410039     iterations=     7 aa     0.286718        -2.19018       -0.960787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59946197     iterations=    12 aa    -0.959651        0.188382         1.37147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09426583     iterations=    15 aa    -0.815024E-02     1.82924       -0.289868E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09426583     iterations=    11 aa     0.181994E-01    -1.31233       -0.190334E-01
guidesymopt> BEST orientation guidesym value     -20.90087641     for aa      1.169251478        0.2582166942         1.907086297     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7581341     RMS=    0.6198126191E-02
guidesymcheck> mean and sd:         0.4311944263        0.3019802963 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509574247        0.3507590720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9344764226        3.0812905956       -3.7500843507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25266 E=    -121.728550841312     steps=   94 RMS= 0.61632E-02 Markov E=    -121.758134057903     t=     1539.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25267 E=    -121.758142384804     steps=   63 RMS= 0.59650E-02 Markov E=    -121.758134057903     t=     1539.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25268 E=    -121.212025244314     steps=  135 RMS= 0.71329E-02 Markov E=    -121.758142384804     t=     1539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25269 E=    -120.693772928503     steps=   89 RMS= 0.57817E-02 Markov E=    -121.758142384804     t=     1539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25270 E=    -121.144442610220     steps=   60 RMS= 0.60594E-02 Markov E=    -121.758142384804     t=     1540.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25271 E=    -119.259763778647     steps=   74 RMS= 0.60974E-02 Markov E=    -121.758142384804     t=     1540.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25272 E=    -120.799274813437     steps=   82 RMS= 0.74075E-02 Markov E=    -121.758142384804     t=     1540.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25273 E=    -120.653314616482     steps=   59 RMS= 0.53674E-02 Markov E=    -121.758142384804     t=     1540.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25274 E=    -119.757143446904     steps=   92 RMS= 0.55390E-02 Markov E=    -121.758142384804     t=     1540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25275 E=    -121.758502321884     steps=   86 RMS= 0.53792E-02 Markov E=    -121.758142384804     t=     1540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25276 E=    -121.342186698656     steps=   93 RMS= 0.79473E-02 Markov E=    -121.758502321884     t=     1540.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25277 E=    -121.700681980042     steps=   74 RMS= 0.49761E-02 Markov E=    -121.758502321884     t=     1540.3
guidesymopt> initial guidesym value for identity orientation=    -20.05964371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30883649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05399240     iterations=     6 aa     -2.08852        0.489733        -1.35865    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36076834     iterations=    21 aa     0.496975E-01   -0.389304         1.21846    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78696825     iterations=    13 aa     -2.24287        0.326125        0.810389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10443698     iterations=     9 aa     0.142573E-01    0.188639         2.30993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27179140     iterations=    10 aa     0.769756        -1.63394        0.668523    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78696825     iterations=    12 aa     0.277754       -0.986017       -0.791585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28123886     iterations=    14 aa    -0.508552        -1.13110        0.121699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75239658     iterations=    19 aa     0.403167        -1.17656         2.07989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26931627     iterations=    10 aa     0.615548         1.36609       -0.623851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72555197     iterations=    12 aa     -1.91060        -1.11790       -0.154188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48453721     iterations=    11 aa     0.666694         1.31447        -2.39490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75239658     iterations=    15 aa     0.830753         2.01883        0.507253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32220071     iterations=    22 aa      1.44885        -1.65652       -0.461443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72555197     iterations=    12 aa     0.613534        0.708910        0.350292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10443698     iterations=    13 aa     0.916331E-02    0.191215         2.36485    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27179140     iterations=    19 aa      2.40595       -0.818450E-01     1.99564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48453721     iterations=     8 aa      1.97775         1.50231         1.45013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27179140     iterations=    11 aa     -1.99489       -0.715234        -1.64005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27179140     iterations=    14 aa      1.66151        0.519888        -1.98950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75239658     iterations=    10 aa     -1.13515        0.545042        -2.13385    
guidesymopt> BEST orientation guidesym value     -20.78696825     for aa     -2.242874284        0.3261251548        0.8103889479     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7006820     RMS=    0.4976146760E-02
guidesymcheck> mean and sd:         0.4499542399        0.3127543353 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6208097470        1.6208097470       -3.7315139686
guidesymcheck> mean and sd:         0.4288550711        0.2858249922 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25278 E=    -121.758311523257     steps=   64 RMS= 0.40967E-02 Markov E=    -121.700681980042     t=     1540.4
guidesymopt> initial guidesym value for identity orientation=    -20.05234089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83403096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83403096     iterations=    14 aa    -0.960344       -0.343415       -0.733948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31310963     iterations=    19 aa      3.12820        0.446729E-01   -0.399026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79962105     iterations=    14 aa      1.04675       -0.179088         1.20389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38817695     iterations=     9 aa      1.73887       -0.889295         1.63016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51778860     iterations=    11 aa      1.49158        -1.62312       -0.831245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43410447     iterations=     9 aa     0.813006        -1.96132       -0.684453    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83403096     iterations=     8 aa    -0.135941        -1.06545         1.27349    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83403096     iterations=     9 aa     0.554007         2.15260        0.655308    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83403096     iterations=     8 aa     0.559666         2.15039        0.652342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61649328     iterations=    10 aa    -0.107311        0.921228       -0.975967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20618472     iterations=    12 aa     -1.13026       -0.234011       -0.404798    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95109455     iterations=     9 aa     0.557478        0.530134        -1.44076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99120910     iterations=    10 aa     -1.55005       -0.958649         1.37388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79962105     iterations=    10 aa      1.09570         1.03759         2.78935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32044181     iterations=    14 aa     0.978001        0.888820        0.953627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51778860     iterations=     8 aa    -0.950989       -0.625359         1.26651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79962105     iterations=     9 aa    -0.588202         2.12048       -0.539761    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88763952     iterations=    12 aa     0.288166        0.969767         1.19744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38817695     iterations=    19 aa     0.935795        -1.45264        0.899535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83403096     iterations=    14 aa     -1.11458        0.154302        -1.60073    
guidesymopt> BEST orientation guidesym value     -20.88763952     for aa     0.2881657061        0.9697665101         1.197443463     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7583115     RMS=    0.4096690439E-02
guidesymcheck> mean and sd:         0.4272997528        0.3157161869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3835259357        1.3835259357       -3.4715316516
guidesymcheck> mean and sd:         0.4494854594        0.3331228405 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25279 E=    -120.955971527547     steps=   81 RMS= 0.62159E-02 Markov E=    -121.758311523257     t=     1540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25280 E=    -120.506260008778     steps=   77 RMS= 0.60051E-02 Markov E=    -121.758311523257     t=     1540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25281 E=    -120.018463214306     steps=  124 RMS= 0.60381E-02 Markov E=    -121.758311523257     t=     1540.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25282 E=    -121.695209013405     steps=  136 RMS= 0.72563E-02 Markov E=    -121.758311523257     t=     1540.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25283 E=    -120.633415180406     steps=  102 RMS= 0.61052E-02 Markov E=    -121.758311523257     t=     1540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25284 E=    -121.251621176298     steps=  115 RMS= 0.61840E-02 Markov E=    -121.758311523257     t=     1540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25285 E=    -121.261978281464     steps=   76 RMS= 0.61239E-02 Markov E=    -121.758311523257     t=     1540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25286 E=    -121.757565951316     steps=   86 RMS= 0.63304E-02 Markov E=    -121.758311523257     t=     1540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25287 E=    -120.383553076013     steps=   61 RMS= 0.68449E-02 Markov E=    -121.757565951316     t=     1540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25288 E=    -121.757848884368     steps=   62 RMS= 0.60098E-02 Markov E=    -121.757565951316     t=     1541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25289 E=    -121.140351482133     steps=   77 RMS= 0.60778E-02 Markov E=    -121.757848884368     t=     1541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25290 E=    -121.500404293487     steps=   81 RMS= 0.77553E-02 Markov E=    -121.757848884368     t=     1541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25291 E=    -119.486038497690     steps=   77 RMS= 0.76427E-02 Markov E=    -121.757848884368     t=     1541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25292 E=    -121.335138400158     steps=   57 RMS= 0.67996E-02 Markov E=    -121.757848884368     t=     1541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25293 E=    -121.220467102343     steps=   80 RMS= 0.72829E-02 Markov E=    -121.757848884368     t=     1541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25294 E=    -120.471814394472     steps=   63 RMS= 0.71050E-02 Markov E=    -121.757848884368     t=     1541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25295 E=    -119.982793527869     steps=   81 RMS= 0.71795E-02 Markov E=    -121.757848884368     t=     1541.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25296 E=    -119.939601519819     steps=   93 RMS= 0.74048E-02 Markov E=    -121.757848884368     t=     1541.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25297 E=    -121.757765124329     steps=   77 RMS= 0.78930E-02 Markov E=    -121.757848884368     t=     1541.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25298 E=    -121.478648281673     steps=   79 RMS= 0.67532E-02 Markov E=    -121.757765124329     t=     1541.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25299 E=    -120.286740288445     steps=   80 RMS= 0.70274E-02 Markov E=    -121.757765124329     t=     1541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25300 E=    -121.123157704443     steps=   81 RMS= 0.74086E-02 Markov E=    -121.757765124329     t=     1541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25301 E=    -121.017833308110     steps=   59 RMS= 0.77301E-02 Markov E=    -121.757765124329     t=     1541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25302 E=    -121.187303206431     steps=   63 RMS= 0.59090E-02 Markov E=    -121.757765124329     t=     1541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25303 E=    -121.757977130168     steps=   53 RMS= 0.67527E-02 Markov E=    -121.757765124329     t=     1541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25304 E=    -120.204640644231     steps=   78 RMS= 0.72675E-02 Markov E=    -121.757977130168     t=     1541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25305 E=    -120.229087425193     steps=  104 RMS= 0.67823E-02 Markov E=    -121.757977130168     t=     1541.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25306 E=    -121.746144330921     steps=   91 RMS= 0.68828E-02 Markov E=    -121.757977130168     t=     1541.8
guidesymopt> initial guidesym value for identity orientation=    -20.08948817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08841691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77549965     iterations=    22 aa    -0.908444        0.176332        0.874363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77549965     iterations=    15 aa     0.534774         1.09381        -2.48714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85036930     iterations=     9 aa     -1.09257        -1.77999         1.85403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77549965     iterations=    17 aa      1.74301        -1.41983       -0.237788E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64294369     iterations=    14 aa     0.802819         1.22404       -0.941189    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08841691     iterations=     8 aa     -2.34217        0.860931        -1.04609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49273096     iterations=     9 aa    -0.970078       -0.205900        0.571862    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08841691     iterations=    14 aa     0.957447        0.621035E-01    -1.17594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68250812     iterations=    12 aa    -0.420155       -0.948541        0.747508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77549965     iterations=     8 aa    -0.983889       -0.480203         2.05239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68250812     iterations=    19 aa    -0.857411       -0.544384       -0.325235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74010536     iterations=    12 aa     0.513271E-02    -1.01820        -1.41159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13294199     iterations=    20 aa      1.51322        0.403309       -0.302394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13294199     iterations=     9 aa     -1.58599       -0.236563       -0.474342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67634969     iterations=    17 aa    -0.192180E-01     2.21219       -0.925610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67634969     iterations=     6 aa    -0.638894        -1.23112        -2.22605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34252681     iterations=    11 aa     0.232374E-01     2.99879       -0.992092E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37398998     iterations=     8 aa     0.371433        -1.84807        -2.44228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11582076     iterations=    10 aa      1.75612        0.932131         1.66246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74010536     iterations=    11 aa     0.746109         2.36907        -1.09306    
guidesymopt> BEST orientation guidesym value     -21.08841691     for aa     -2.342165683        0.8609305786        -1.046093234     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7461443     RMS=    0.6882821363E-02
guidesymcheck> mean and sd:         0.4188241109        0.3614149220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0500275023        2.0500275023       -3.7724957447
guidesymcheck> mean and sd:         0.4088787496        0.3035520862 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25307 E=    -121.746370352509     steps=   96 RMS= 0.75866E-02 Markov E=    -121.746144330921     t=     1541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25308 E=    -120.859418286944     steps=  120 RMS= 0.59842E-02 Markov E=    -121.746370352509     t=     1541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25309 E=    -120.908362479831     steps=  104 RMS= 0.78744E-02 Markov E=    -121.746370352509     t=     1542.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25310 E=    -121.746202649315     steps=   94 RMS= 0.62411E-02 Markov E=    -121.746370352509     t=     1542.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25311 E=    -121.752095772230     steps=   70 RMS= 0.77511E-02 Markov E=    -121.746202649315     t=     1542.1
guidesymopt> initial guidesym value for identity orientation=    -20.35751417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35677859    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98588198     iterations=    12 aa     -2.00653        0.988006        0.342097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76133908     iterations=    25 aa    -0.806206       -0.745758         1.54256    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53968285     iterations=    13 aa      3.19405        -1.16511       -0.911956    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88648543     iterations=     9 aa     0.976626        -1.10535         2.67125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42761279     iterations=     8 aa    -0.465198        -1.20457        0.116019    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35677859     iterations=    11 aa     0.542004        0.738696        0.374865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17928767     iterations=    10 aa      1.24241        -1.16275        0.478056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76133908     iterations=    10 aa    -0.557285        -1.10756         2.17052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54529822     iterations=    10 aa      1.24357        0.433001        0.336104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56102495     iterations=    24 aa      2.18990         2.13165       -0.202030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53968285     iterations=    16 aa     0.840085       -0.280508E-01     2.39166    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35677859     iterations=    11 aa     -1.15395        -1.93248        0.321699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39931251     iterations=     9 aa     0.508257        0.233998         2.43609    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35677859     iterations=    11 aa      1.02145       -0.156453        -1.63810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11213523     iterations=     9 aa    -0.485809E-01     2.84608        -1.10318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57813489     iterations=    15 aa    -0.359761        -2.26126         1.32817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10012530     iterations=    11 aa      1.88313        -1.73247        0.498550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98588198     iterations=     7 aa     -1.42965         1.69472       -0.112084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88648543     iterations=    17 aa    -0.213146        -1.04356         1.08131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19639252     iterations=     7 aa      1.54575         1.08218        0.769167    
guidesymopt> BEST orientation guidesym value     -21.35677859     for aa     0.5420040920        0.7386964200        0.3748645653     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7520958     RMS=    0.7751149308E-02
guidesymcheck> mean and sd:         0.3808200222        0.2618316879 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3993480941        0.3279008285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.9120214857        2.6843738405       -3.5976194908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25312 E=    -121.035239516471     steps=   59 RMS= 0.66673E-02 Markov E=    -121.752095772230     t=     1542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25313 E=    -120.209876433617     steps=  110 RMS= 0.71332E-02 Markov E=    -121.752095772230     t=     1542.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25314 E=    -120.539784884502     steps=   79 RMS= 0.69036E-02 Markov E=    -121.752095772230     t=     1542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25315 E=    -121.113796559505     steps=   86 RMS= 0.72709E-02 Markov E=    -121.752095772230     t=     1542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25316 E=    -121.182330802452     steps=   61 RMS= 0.53563E-02 Markov E=    -121.752095772230     t=     1542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25317 E=    -120.916533789800     steps=   90 RMS= 0.77260E-02 Markov E=    -121.752095772230     t=     1542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25318 E=    -119.893072373007     steps=  119 RMS= 0.76914E-02 Markov E=    -121.752095772230     t=     1542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25319 E=    -121.223039243181     steps=   69 RMS= 0.63294E-02 Markov E=    -121.752095772230     t=     1542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25320 E=    -121.751602206550     steps=   63 RMS= 0.78953E-02 Markov E=    -121.752095772230     t=     1542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25321 E=    -120.928852708708     steps=   95 RMS= 0.78203E-02 Markov E=    -121.751602206550     t=     1542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25322 E=    -121.752288017824     steps=   65 RMS= 0.61011E-02 Markov E=    -121.751602206550     t=     1542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25323 E=    -119.356231385872     steps=   79 RMS= 0.64412E-02 Markov E=    -121.752288017824     t=     1542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25324 E=    -120.524806898767     steps=   92 RMS= 0.60103E-02 Markov E=    -121.752288017824     t=     1542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25325 E=    -121.752409203745     steps=   60 RMS= 0.79333E-02 Markov E=    -121.752288017824     t=     1542.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25326 E=    -121.753513849501     steps=   75 RMS= 0.63008E-02 Markov E=    -121.752409203745     t=     1542.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25327 E=    -120.558223561719     steps=  123 RMS= 0.76321E-02 Markov E=    -121.753513849501     t=     1542.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25328 E=    -119.899226404470     steps=   92 RMS= 0.61781E-02 Markov E=    -121.753513849501     t=     1542.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25329 E=    -119.737264347742     steps=  184 RMS= 0.76553E-02 Markov E=    -121.753513849501     t=     1543.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25330 E=    -120.714428856959     steps=   88 RMS= 0.45592E-02 Markov E=    -121.753513849501     t=     1543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25331 E=    -119.877070119691     steps=  106 RMS= 0.61536E-02 Markov E=    -121.753513849501     t=     1543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25332 E=    -120.158760185435     steps=   90 RMS= 0.47980E-02 Markov E=    -121.753513849501     t=     1543.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25333 E=    -121.824043170860     steps=   96 RMS= 0.65019E-02 Markov E=    -121.753513849501     t=     1543.3
guidesymopt> initial guidesym value for identity orientation=    -20.02446518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99898589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53899770     iterations=    13 aa     -1.65542        -1.05967        0.385430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36770709     iterations=     8 aa      2.45187        -1.57008       -0.144392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62188512     iterations=    23 aa    -0.322340        -1.06217        -1.94590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65104612     iterations=    13 aa     0.398902         2.23719        -1.14570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19352601     iterations=    15 aa     -1.47817        0.427919        0.696482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71036827     iterations=     8 aa     -1.18691        0.896189         1.43016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85483923     iterations=    10 aa      1.04538         2.25712        0.437506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62188512     iterations=    10 aa     0.784164       -0.504459        0.428845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43670024     iterations=    14 aa     -1.84277         1.39250         1.59210    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99898589     iterations=    14 aa    -0.133000        -2.36989        0.760745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62188512     iterations=    19 aa      3.21619        0.769818        -1.41942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95604467     iterations=    13 aa    -0.746074        -2.46398        -1.08363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43670024     iterations=    20 aa     0.325171        -1.27697         1.04291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53899770     iterations=    25 aa     0.154229         1.48066         2.02908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99898589     iterations=    10 aa     -2.37712        0.954796        -1.12020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43670024     iterations=    14 aa      1.11710         1.55020       -0.363988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62188512     iterations=     8 aa     0.787789       -0.499612        0.440835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36770709     iterations=     7 aa      2.88277        0.334178        0.976294E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62188512     iterations=    10 aa     -1.54148         1.59338        0.105442E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30600740     iterations=     8 aa      2.11589         2.13342       -0.103676    
guidesymopt> BEST orientation guidesym value     -20.99898589     for aa     -2.189824830       -0.7033837941       -0.4940603853     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8240432     RMS=    0.6501886957E-02
guidesymcheck> mean and sd:         0.4595150104        0.3540090368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8368702305        1.8368702305       -3.2020649677
guidesymcheck> mean and sd:         0.4650430999        0.3597619183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5864574187        1.6238101277       -3.6255410262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25334 E=    -121.098860433980     steps=  125 RMS= 0.74018E-02 Markov E=    -121.824043170860     t=     1543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25335 E=    -120.413729365248     steps=   71 RMS= 0.64207E-02 Markov E=    -121.824043170860     t=     1543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25336 E=    -119.936616730097     steps=  112 RMS= 0.54810E-02 Markov E=    -121.824043170860     t=     1543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25337 E=    -121.824317939578     steps=   65 RMS= 0.57796E-02 Markov E=    -121.824043170860     t=     1543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25338 E=    -120.641209626728     steps=  115 RMS= 0.73291E-02 Markov E=    -121.824317939578     t=     1543.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25339 E=    -120.232168591135     steps=   97 RMS= 0.62143E-02 Markov E=    -121.824317939578     t=     1543.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25340 E=    -121.758407548003     steps=   96 RMS= 0.37749E-02 Markov E=    -121.824317939578     t=     1543.7
guidesymopt> initial guidesym value for identity orientation=    -20.04168804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71358446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20523142     iterations=    17 aa    -0.169078        0.242651        -1.76236    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71358446     iterations=    17 aa     -2.37780       -0.506237         1.04553    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99624868     iterations=    19 aa    -0.380289         1.05415         2.14392    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99624868     iterations=    13 aa     -2.38296        0.851319E-01   -0.810335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71358446     iterations=     9 aa      1.06049        0.810136         2.59289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71358446     iterations=    18 aa     -1.65514         1.44729        0.822290E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56477633     iterations=    10 aa    -0.415990         2.35123         1.08382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71737148     iterations=    16 aa     -2.58847        0.100267        -2.03481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71737148     iterations=     9 aa     -2.11718       -0.746210        -1.71952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20523142     iterations=    13 aa    -0.183679        0.222837        -1.60198    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99624868     iterations=    18 aa     -1.38598        -1.77337        0.170511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40378174     iterations=    12 aa     -1.11919         1.50093        0.416795E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52367660     iterations=    11 aa    -0.925404       -0.325396        -1.07718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94069597     iterations=    22 aa    -0.332595        0.858612       -0.888964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09900623     iterations=     8 aa    -0.998067        0.946562        -1.38010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52367660     iterations=     8 aa      2.31918        -1.45915        -1.36860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51486185     iterations=    11 aa    -0.164477       -0.600186        -1.23213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40378174     iterations=    10 aa      1.50898         1.17943         2.59699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56477633     iterations=    18 aa     -1.12709        0.371941        -1.92431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15245705     iterations=     7 aa     0.669380        0.416894        -2.09248    
guidesymopt> BEST orientation guidesym value     -20.99624868     for aa     -2.382958268        0.8513185003E-01   -0.8103350209     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7584075     RMS=    0.3774897235E-02
guidesymcheck> mean and sd:         0.4178455649        0.2996811802 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4201140056        0.3233931583 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25341 E=    -121.217434243253     steps=   80 RMS= 0.57130E-02 Markov E=    -121.758407548003     t=     1543.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25342 E=    -120.674823066137     steps=   97 RMS= 0.65221E-02 Markov E=    -121.758407548003     t=     1543.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25343 E=    -121.303119566133     steps=   94 RMS= 0.66037E-02 Markov E=    -121.758407548003     t=     1543.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25344 E=    -120.349894311105     steps=  144 RMS= 0.72304E-02 Markov E=    -121.758407548003     t=     1544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25345 E=    -120.685401408049     steps=  121 RMS= 0.66827E-02 Markov E=    -121.758407548003     t=     1544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25346 E=    -121.157905003480     steps=  121 RMS= 0.71378E-02 Markov E=    -121.758407548003     t=     1544.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25347 E=    -121.295864461204     steps=   62 RMS= 0.55502E-02 Markov E=    -121.758407548003     t=     1544.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25348 E=    -121.756932155923     steps=   85 RMS= 0.74817E-02 Markov E=    -121.758407548003     t=     1544.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25349 E=    -119.613832038584     steps=  116 RMS= 0.72219E-02 Markov E=    -121.756932155923     t=     1544.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25350 E=    -120.509869618008     steps=  116 RMS= 0.79481E-02 Markov E=    -121.756932155923     t=     1544.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25351 E=    -121.757672050116     steps=   69 RMS= 0.75141E-02 Markov E=    -121.756932155923     t=     1544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.0610121        -122.0307541    
 Qu      25352 E=    -122.061012067482     steps=  121 RMS= 0.61941E-02 Markov E=    -121.757672050116     t=     1544.5
guidesymopt> initial guidesym value for identity orientation=    -20.07617249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14442184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48941362     iterations=    13 aa      1.81476         2.05428       -0.755751    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93356542     iterations=    18 aa     -2.41129        0.373630       -0.957259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27978056     iterations=     6 aa      1.89424        0.943722        -1.23235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68421452     iterations=     7 aa    -0.640969         1.16825        0.678136    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93356542     iterations=    20 aa      1.04277       -0.567438        -2.34630    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95550585     iterations=     6 aa    -0.960265        0.187371        0.943658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48941362     iterations=     8 aa      2.57085         1.36228       -0.910489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48941362     iterations=     8 aa     -1.69753         1.91295        0.310239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71874322     iterations=    11 aa     -1.44223         1.73883       -0.919810E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71874322     iterations=    15 aa     -1.35587        -2.82667         1.39639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71874322     iterations=    13 aa      1.02809        0.459690         2.22849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71874322     iterations=    14 aa     -2.06450        -1.91537         1.33227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52180978     iterations=    14 aa     -1.73041         1.93984         1.27962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48941362     iterations=    10 aa    -0.749062         2.41484       -0.255982E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95550585     iterations=     6 aa      1.58235        -1.53375       -0.735657E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47880389     iterations=     8 aa     0.362187         2.71208         1.47823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54885867     iterations=    10 aa     0.941296        0.708964        0.534597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54885867     iterations=    16 aa    -0.382278         1.58781         2.47258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27978056     iterations=    12 aa      1.07663       -0.966533         1.69810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68421452     iterations=    12 aa     -2.49485       -0.240962        -1.90901    
guidesymopt> BEST orientation guidesym value     -20.95550585     for aa      1.582351520        -1.533751114       -0.7356574399E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0610121     RMS=    0.6194073310E-02
guidesymcheck> mean and sd:         0.4522229200        0.3441407646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6461229943        1.6461229943       -3.7843358241
guidesymcheck> mean and sd:         0.4510320441        0.3334405930 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25353 E=    -121.591776767031     steps=  107 RMS= 0.57434E-02 Markov E=    -122.061012067482     t=     1544.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25354 E=    -122.061906704415     steps=   63 RMS= 0.44325E-02 Markov E=    -122.061012067482     t=     1544.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25355 E=    -121.033958510611     steps=   87 RMS= 0.47425E-02 Markov E=    -122.061906704415     t=     1544.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25356 E=    -121.680480711993     steps=   67 RMS= 0.69681E-02 Markov E=    -122.061906704415     t=     1544.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25357 E=    -121.594464512027     steps=   79 RMS= 0.72304E-02 Markov E=    -122.061906704415     t=     1544.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25358 E=    -119.634479125804     steps=   75 RMS= 0.77251E-02 Markov E=    -122.061906704415     t=     1544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25359 E=    -120.011272609776     steps=   78 RMS= 0.56824E-02 Markov E=    -122.061906704415     t=     1544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25360 E=    -120.519305063601     steps=   76 RMS= 0.73175E-02 Markov E=    -122.061906704415     t=     1544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25361 E=    -121.189022844402     steps=   80 RMS= 0.71715E-02 Markov E=    -122.061906704415     t=     1544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25362 E=    -122.061665963750     steps=   76 RMS= 0.61492E-02 Markov E=    -122.061906704415     t=     1545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25363 E=    -121.389136483907     steps=   61 RMS= 0.50281E-02 Markov E=    -122.061665963750     t=     1545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25364 E=    -122.061834803615     steps=   54 RMS= 0.46493E-02 Markov E=    -122.061665963750     t=     1545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25365 E=    -121.229883469917     steps=   86 RMS= 0.77750E-02 Markov E=    -122.061834803615     t=     1545.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25366 E=    -121.502031103911     steps=   90 RMS= 0.73367E-02 Markov E=    -122.061834803615     t=     1545.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25367 E=    -119.326943469152     steps=  141 RMS= 0.67109E-02 Markov E=    -122.061834803615     t=     1545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25368 E=    -121.764048650738     steps=   62 RMS= 0.38779E-02 Markov E=    -122.061834803615     t=     1545.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25369 E=    -121.690035835593     steps=   58 RMS= 0.42655E-02 Markov E=    -122.061834803615     t=     1545.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25370 E=    -121.044901410856     steps=   73 RMS= 0.75977E-02 Markov E=    -122.061834803615     t=     1545.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25371 E=    -122.061330060565     steps=   58 RMS= 0.65151E-02 Markov E=    -122.061834803615     t=     1545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25372 E=    -121.153244125808     steps=   66 RMS= 0.71285E-02 Markov E=    -122.061330060565     t=     1545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25373 E=    -120.936754049929     steps=  115 RMS= 0.73631E-02 Markov E=    -122.061330060565     t=     1545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25374 E=    -122.061631399090     steps=   59 RMS= 0.68971E-02 Markov E=    -122.061330060565     t=     1545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25375 E=    -119.771677811039     steps=  122 RMS= 0.49928E-02 Markov E=    -122.061631399090     t=     1545.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25376 E=    -122.061880283741     steps=  102 RMS= 0.49052E-02 Markov E=    -122.061631399090     t=     1545.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25377 E=    -120.722818959735     steps=   61 RMS= 0.79108E-02 Markov E=    -122.061880283741     t=     1545.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25378 E=    -121.243796291619     steps=   74 RMS= 0.75030E-02 Markov E=    -122.061880283741     t=     1545.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25379 E=    -120.609043832959     steps=   71 RMS= 0.58930E-02 Markov E=    -122.061880283741     t=     1545.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25380 E=    -122.061666558119     steps=   64 RMS= 0.61309E-02 Markov E=    -122.061880283741     t=     1545.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25381 E=    -120.125187941849     steps=   74 RMS= 0.72154E-02 Markov E=    -122.061666558119     t=     1545.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25382 E=    -121.908082258017     steps=  110 RMS= 0.42103E-02 Markov E=    -122.061666558119     t=     1545.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17769081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98669020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31695605     iterations=    17 aa     -3.37888        0.512428        0.760836E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51790997     iterations=    11 aa    -0.814046        0.660244        -1.00992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66428433     iterations=    14 aa      1.45880        0.746667        -1.91202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93056256     iterations=    15 aa      2.83132        -1.17153         1.57721    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98669020     iterations=    10 aa    -0.683920        -1.00692        -2.54272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73651695     iterations=    15 aa    -0.940474        0.329759        0.767865    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98669020     iterations=    13 aa     0.539783       -0.699047       -0.258208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93056256     iterations=    14 aa    -0.976140        -1.92763        0.287029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73651695     iterations=    18 aa    -0.431893        0.890878       -0.669420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33154339     iterations=    11 aa      1.64626        -1.45523        -1.80730    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93056256     iterations=    15 aa    -0.816895        -2.01215        0.382375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73651695     iterations=    17 aa      2.17728         1.42368         1.33229    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13600193     iterations=     8 aa    -0.336457         1.56087        -1.08187    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98669020     iterations=    13 aa     -2.14798        -1.72261         1.28786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30351638     iterations=     8 aa    -0.443399         2.28625        -2.35121    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98669020     iterations=    23 aa      1.15354         2.35528        -1.17294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67087751     iterations=    17 aa    -0.840811       -0.591993       -0.252433    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35377407     iterations=    10 aa    -0.425483        0.891015        -2.14961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81912270     iterations=    19 aa     -1.85934         1.60651        -1.14670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31695605     iterations=    13 aa    -0.148476       -0.315572         2.22842    
guidesymopt> BEST orientation guidesym value     -20.98669020     for aa    -0.6839197799        -1.006920577        -2.542721261     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9080823     RMS=    0.4210301493E-02
guidesymcheck> mean and sd:         0.4285001193        0.3024751731 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4327521498        0.3012796316 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25383 E=    -121.857266077370     steps=  109 RMS= 0.67406E-02 Markov E=    -121.908082258017     t=     1546.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25384 E=    -121.908240303605     steps=   50 RMS= 0.60672E-02 Markov E=    -121.908082258017     t=     1546.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25385 E=    -121.133602165164     steps=   65 RMS= 0.72737E-02 Markov E=    -121.908240303605     t=     1546.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25386 E=    -121.908410434142     steps=   71 RMS= 0.45219E-02 Markov E=    -121.908240303605     t=     1546.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25387 E=    -121.907832005259     steps=   56 RMS= 0.51907E-02 Markov E=    -121.908410434142     t=     1546.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25388 E=    -120.790650884705     steps=  108 RMS= 0.61822E-02 Markov E=    -121.907832005259     t=     1546.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25389 E=    -120.698455511327     steps=   91 RMS= 0.65527E-02 Markov E=    -121.907832005259     t=     1546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25390 E=    -120.400847409396     steps=   81 RMS= 0.58149E-02 Markov E=    -121.907832005259     t=     1546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25391 E=    -121.908314215400     steps=   59 RMS= 0.47176E-02 Markov E=    -121.907832005259     t=     1546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25392 E=    -120.378014163847     steps=   60 RMS= 0.48710E-02 Markov E=    -121.908314215400     t=     1546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25393 E=    -120.900922824906     steps=   55 RMS= 0.78217E-02 Markov E=    -121.908314215400     t=     1546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25394 E=    -121.907382768117     steps=   72 RMS= 0.67400E-02 Markov E=    -121.908314215400     t=     1546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25395 E=    -120.698026505056     steps=   85 RMS= 0.75749E-02 Markov E=    -121.907382768117     t=     1546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25396 E=    -121.152773470796     steps=   66 RMS= 0.52537E-02 Markov E=    -121.907382768117     t=     1546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25397 E=    -121.908224543002     steps=   53 RMS= 0.50783E-02 Markov E=    -121.907382768117     t=     1546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25398 E=    -121.596621895476     steps=  114 RMS= 0.71245E-02 Markov E=    -121.908224543002     t=     1546.7
guidesymopt> initial guidesym value for identity orientation=    -20.10358428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88149551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49898720     iterations=     7 aa    -0.524595        -2.04226       -0.758914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64693117     iterations=    19 aa     0.292703         1.33496       -0.519948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76312648     iterations=    12 aa      1.45979         2.19517       -0.747685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58442971     iterations=     8 aa    -0.245116        0.980164       -0.949629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64693117     iterations=    15 aa     0.538335         1.28765       -0.820675    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88149551     iterations=     8 aa      1.67379         2.18006        -1.37161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42488361     iterations=    15 aa    -0.258434         1.23507        -1.98320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29954961     iterations=    13 aa      2.15079        0.944971E-01    -1.80566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29674271     iterations=    11 aa    -0.539324         1.43128       -0.858094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74357423     iterations=    11 aa    -0.993821        -1.79754        0.221678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40933130     iterations=    10 aa    -0.944127        0.932486E-01   -0.572915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39288005     iterations=    12 aa      2.27093       -0.816204E-01   -0.485073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76312648     iterations=     8 aa    -0.357508       -0.673138        -1.59209    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88149551     iterations=     8 aa     0.850448         2.39306        -1.17514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99536357     iterations=     8 aa      1.30589       -0.251980         1.89550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25907206     iterations=     7 aa    -0.457681        0.278251         2.37914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29954961     iterations=     8 aa      1.41338         1.14611       -0.989861    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88149551     iterations=    14 aa     0.692439         2.40768        -1.12766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25982936     iterations=    20 aa     -1.11100       -0.809505        0.340130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82758603     iterations=    12 aa     -2.47140        -1.29645        0.919344E-01
guidesymopt> BEST orientation guidesym value     -20.88149551     for aa    -0.5433408685E-01    -1.052265340        -1.635048949     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5966219     RMS=    0.7124499021E-02
guidesymcheck> mean and sd:         0.4435963601        0.3114077827 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4406120771        0.3039703440 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25399 E=    -120.621876058839     steps=  178 RMS= 0.66576E-02 Markov E=    -121.596621895476     t=     1546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25400 E=    -121.303902758597     steps=   78 RMS= 0.72226E-02 Markov E=    -121.596621895476     t=     1546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25401 E=    -120.851617012218     steps=   60 RMS= 0.63356E-02 Markov E=    -121.596621895476     t=     1546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25402 E=    -120.293929619909     steps=   68 RMS= 0.71897E-02 Markov E=    -121.596621895476     t=     1546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25403 E=    -121.389308664290     steps=   81 RMS= 0.70947E-02 Markov E=    -121.596621895476     t=     1547.0
guidesymopt> initial guidesym value for identity orientation=    -20.39132514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08385323    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08385323     iterations=     6 aa     0.660908       -0.649177       -0.857766E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89731583     iterations=    10 aa    -0.627379       -0.801890        0.299827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60102701     iterations=    19 aa      1.55689        -2.15750        -1.26866    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08385323     iterations=     7 aa     -2.36251       -0.254678        0.881471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37130043     iterations=     9 aa     -1.35861       -0.380283       -0.669878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82705792     iterations=    11 aa      1.56193        0.675789        -2.01339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75427171     iterations=    15 aa      2.24627       -0.356190        0.734372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89793572     iterations=     9 aa     -1.06481        -1.83892        0.217632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75427171     iterations=    16 aa      2.36851        0.569286         1.11349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89793572     iterations=    12 aa     -2.34067        0.539084        -1.19667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49171751     iterations=     7 aa     0.201965        0.609401E-01    -3.01193    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08385323     iterations=    15 aa      1.01646        0.375037E-01     1.41400    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08385323     iterations=    10 aa     -1.25966         1.83816       -0.264246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08385323     iterations=    15 aa     -1.77039        -2.24945         1.42627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49171751     iterations=     8 aa     0.148428        0.101565        -2.40007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58242353     iterations=    10 aa    -0.457934         1.15191        -1.63104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49171751     iterations=    11 aa    -0.152829         3.27496        0.421883E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25520352     iterations=    10 aa      2.85538        0.884048E-01   -0.340024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49171751     iterations=    11 aa      2.99447       -0.693447        0.192611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49171751     iterations=    17 aa    -0.114257        0.964416E-01     1.27380    
guidesymopt> BEST orientation guidesym value     -21.08385323     for aa     -1.770393887        -2.249454840         1.426271446     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3893087     RMS=    0.7094689361E-02
guidesymcheck> mean and sd:         0.4370332728        0.3049360053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4371788411        0.3132333177 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25404 E=    -120.402372960866     steps=  120 RMS= 0.71641E-02 Markov E=    -121.389308664290     t=     1547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25405 E=    -118.924752880055     steps=  126 RMS= 0.62998E-02 Markov E=    -121.389308664290     t=     1547.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25406 E=    -120.758453085770     steps=   86 RMS= 0.72326E-02 Markov E=    -121.389308664290     t=     1547.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25407 E=    -119.602196225761     steps=  117 RMS= 0.62363E-02 Markov E=    -121.389308664290     t=     1547.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25408 E=    -120.846678929659     steps=   99 RMS= 0.55697E-02 Markov E=    -121.389308664290     t=     1547.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25409 E=    -120.755748502721     steps=   73 RMS= 0.69165E-02 Markov E=    -121.389308664290     t=     1547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25410 E=    -121.327724023436     steps=   62 RMS= 0.58451E-02 Markov E=    -121.389308664290     t=     1547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25411 E=    -121.129849738829     steps=  105 RMS= 0.79307E-02 Markov E=    -121.389308664290     t=     1547.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25412 E=    -121.390073084488     steps=   60 RMS= 0.79407E-02 Markov E=    -121.389308664290     t=     1547.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25413 E=    -121.462046757000     steps=   86 RMS= 0.49625E-02 Markov E=    -121.390073084488     t=     1547.6
guidesymopt> initial guidesym value for identity orientation=    -20.46161824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53496063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75770735     iterations=    13 aa      1.60925        -1.46361        0.121472    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87648834     iterations=    14 aa     -1.12411        0.119526        -1.53951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78967311     iterations=    11 aa      2.28898       -0.278460         1.78278    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92492554     iterations=     7 aa      1.34192        -2.07564         1.37897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21840813     iterations=     8 aa     0.887096        0.396101        -3.03607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73671585     iterations=     7 aa     0.671088        -2.60897         1.38444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24600135     iterations=    10 aa     0.948514       -0.655748         1.13675    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07686278     iterations=    13 aa     -2.06802        -1.72425         1.32784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53496063     iterations=    12 aa      2.97058        0.115245        0.133402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52642916     iterations=    10 aa    -0.107685        0.101579         1.43154    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78967311     iterations=    11 aa     0.825979         1.16329        -1.14148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78967311     iterations=     9 aa     -1.78193        -1.10255        -1.45332    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07686278     iterations=    16 aa     0.567475         2.42223        -1.09647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12190126     iterations=     9 aa      1.38110       -0.752081       -0.217216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58077333     iterations=    13 aa    -0.197616        -1.06801         1.84627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87648834     iterations=     8 aa    -0.682826       -0.743630        0.152753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78967311     iterations=    13 aa    -0.983532         1.03921         1.16473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53496063     iterations=    13 aa    -0.172773        0.753810E-01    0.889894E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75770735     iterations=    21 aa     -1.16898        -2.23388        -1.24073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87648834     iterations=    18 aa     0.769795        -1.16460         2.49740    
guidesymopt> BEST orientation guidesym value     -21.07686278     for aa     -2.068024896        -1.724249317         1.327843819     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4620468     RMS=    0.4962523761E-02
guidesymcheck> mean and sd:         0.4371465512        0.3011122125 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4413044677        0.3120803215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25414 E=    -121.154677033760     steps=   71 RMS= 0.62076E-02 Markov E=    -121.462046757000     t=     1547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25415 E=    -119.841807526607     steps=  122 RMS= 0.49085E-02 Markov E=    -121.462046757000     t=     1547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25416 E=    -121.461558439597     steps=   55 RMS= 0.66319E-02 Markov E=    -121.462046757000     t=     1547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25417 E=    -120.791964785962     steps=  132 RMS= 0.51104E-02 Markov E=    -121.461558439597     t=     1547.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25418 E=    -121.390810964316     steps=  100 RMS= 0.69979E-02 Markov E=    -121.461558439597     t=     1547.9
guidesymopt> initial guidesym value for identity orientation=    -20.32750694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07985401    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07985401     iterations=    11 aa     -1.51467        -2.56814         1.45662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16347131     iterations=    11 aa    -0.158698        -2.56264       -0.359335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73267281     iterations=    14 aa     0.224767        -2.27811       -0.721422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46256743     iterations=    16 aa    -0.203828       -0.126944         1.65780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40351648     iterations=     9 aa    -0.977854         1.07321        0.367884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90032034     iterations=     9 aa      1.12675        0.154298        -1.31243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95849049     iterations=     7 aa    -0.417879       -0.642949        -1.75758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86430988     iterations=     7 aa    -0.918216E-02     1.21985         2.17388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37880251     iterations=    12 aa     -1.75885       -0.221228        -1.96900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73267281     iterations=    12 aa     0.122755         1.06682        -1.59478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56907942     iterations=    10 aa     0.632222E-01     1.20421        -1.26519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95849049     iterations=     9 aa     0.818128         2.42884       -0.548375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93724120     iterations=    13 aa      1.28528        0.916488        -1.70769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95849049     iterations=    11 aa    -0.529333       -0.606004        -2.02516    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07985401     iterations=    11 aa     -2.34967       -0.765843         1.06664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93724120     iterations=     8 aa    -0.411419         1.29096        0.373078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93724120     iterations=     8 aa    -0.134954         1.33858        0.221312E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54651001     iterations=    12 aa      2.16324        -1.08268       -0.909090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95849049     iterations=     9 aa    -0.868945         2.31718        0.153041E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73267281     iterations=    17 aa    -0.177850        -2.34332       -0.895309    
guidesymopt> BEST orientation guidesym value     -21.07985401     for aa     -2.349668079       -0.7658430308         1.066643134     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3908110     RMS=    0.6997949478E-02
guidesymcheck> mean and sd:         0.4358754315        0.3035606423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355465061        0.3115772351 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25419 E=    -119.313278270981     steps=   99 RMS= 0.69282E-02 Markov E=    -121.390810964316     t=     1548.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25420 E=    -121.390569281301     steps=   68 RMS= 0.68498E-02 Markov E=    -121.390810964316     t=     1548.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25421 E=    -121.596809991282     steps=   80 RMS= 0.52325E-02 Markov E=    -121.390569281301     t=     1548.1
guidesymopt> initial guidesym value for identity orientation=    -20.06943766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36352308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22585426     iterations=    12 aa    -0.858175         1.20804       -0.451132    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36435203     iterations=    13 aa    -0.212407       -0.151764         1.44746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06770439     iterations=     4 aa    -0.974578E-01    -1.33755       -0.750561    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71820141     iterations=    20 aa     -1.44169        -1.38249        -1.24715    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78805185     iterations=    27 aa     -2.06720        -1.80047         1.32763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22320853     iterations=     8 aa    -0.982246        -1.10792       -0.855136    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78805185     iterations=    19 aa     -2.37930       -0.694441         1.03453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31370577     iterations=    13 aa     -1.12743        0.356925        -2.36137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71820141     iterations=    13 aa     -1.76097        0.195946         2.18432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06770439     iterations=     9 aa     0.878768       -0.995158        0.605061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15726251     iterations=     7 aa     0.210401        -1.96736        -2.26080    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78805185     iterations=     9 aa     -2.25479        0.459787        0.579980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50805640     iterations=    16 aa    -0.390289         2.13871         1.40834    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22320853     iterations=     8 aa      1.25615        -1.10447         1.68403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50805640     iterations=     9 aa    -0.394447E-01    -1.41772         1.50043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98291758     iterations=     5 aa     0.897715       -0.687971E-01    0.959543E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06770439     iterations=     7 aa      1.88796         1.30423        -1.70169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34944228     iterations=    12 aa     0.468732        -2.79751        -2.00698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71820141     iterations=     9 aa      2.08018       -0.465552E-01    -2.60349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67485640     iterations=    22 aa     0.904874       -0.955692        -2.89450    
guidesymopt> BEST orientation guidesym value     -20.78805185     for aa     -2.067195580        -1.800469703         1.327629785     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5968100     RMS=    0.5232499808E-02
guidesymcheck> mean and sd:         0.4593838028        0.3194217672 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4686079429        0.3294097440 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25422 E=    -120.432255398457     steps=   68 RMS= 0.55655E-02 Markov E=    -121.596809991282     t=     1548.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25423 E=    -120.938857845983     steps=  108 RMS= 0.58633E-02 Markov E=    -121.596809991282     t=     1548.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25424 E=    -119.235669270750     steps=  109 RMS= 0.67727E-02 Markov E=    -121.596809991282     t=     1548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25425 E=    -119.991068242355     steps=   90 RMS= 0.48526E-02 Markov E=    -121.596809991282     t=     1548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25426 E=    -121.635457993691     steps=   83 RMS= 0.41071E-02 Markov E=    -121.596809991282     t=     1548.4
guidesymopt> initial guidesym value for identity orientation=    -20.17544571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86381330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38226656     iterations=     6 aa     0.407540E-01    0.325080        -2.99454    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86758374     iterations=    11 aa     -2.20308        0.548206        0.513044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38226656     iterations=    13 aa     0.178178         3.14697        0.341079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68712302     iterations=     9 aa     0.855759        0.410511E-01     2.47704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33120682     iterations=    14 aa    -0.897361       -0.107666        0.464174E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86381330     iterations=     8 aa     -2.26377       -0.302054E-01    -1.04087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73727459     iterations=    16 aa     -1.02763         1.00758         1.18612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86381330     iterations=    11 aa      3.38090       -0.123021         1.61582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73727459     iterations=    12 aa      1.05123        -1.54093        0.721829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12278380     iterations=    10 aa      1.42814       -0.735917         2.06284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15585632     iterations=     8 aa     0.533230E-01     2.03709         2.29252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35996453     iterations=     9 aa      1.29468        -1.41333        -1.74468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50086725     iterations=    13 aa     -1.24773         1.25984        -2.38318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00753170     iterations=     8 aa      1.69341         1.46545        -1.63278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12278380     iterations=    12 aa    -0.976937         1.71658        0.896763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12278380     iterations=    13 aa     -1.94770         1.09671         1.53789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86381330     iterations=    13 aa     0.282864         1.05692        0.727843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60618453     iterations=    11 aa      1.16028        -1.65657       -0.443308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12278380     iterations=    10 aa     0.483390         1.81100       -0.157763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73727459     iterations=    15 aa      2.02829        0.141414E-01    -2.56041    
guidesymopt> BEST orientation guidesym value     -20.86758374     for aa     -2.203077552        0.5482063638        0.5130439120     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6354580     RMS=    0.4107081170E-02
guidesymcheck> mean and sd:         0.4577266700        0.3309746233 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4524787342        0.3235100302 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25427 E=    -121.148635476137     steps=   57 RMS= 0.64399E-02 Markov E=    -121.635457993691     t=     1548.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25428 E=    -120.783953182099     steps=   89 RMS= 0.67958E-02 Markov E=    -121.635457993691     t=     1548.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25429 E=    -120.218823640928     steps=   91 RMS= 0.51535E-02 Markov E=    -121.635457993691     t=     1548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25430 E=    -121.327156359404     steps=   83 RMS= 0.63565E-02 Markov E=    -121.635457993691     t=     1548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25431 E=    -120.329521190519     steps=  108 RMS= 0.72094E-02 Markov E=    -121.635457993691     t=     1548.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25432 E=    -121.600963046988     steps=  106 RMS= 0.75228E-02 Markov E=    -121.635457993691     t=     1548.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25433 E=    -119.425542212650     steps=  209 RMS= 0.69588E-02 Markov E=    -121.635457993691     t=     1548.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25434 E=    -120.206096073304     steps=  104 RMS= 0.71402E-02 Markov E=    -121.635457993691     t=     1548.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25435 E=    -121.635480679262     steps=   51 RMS= 0.35311E-02 Markov E=    -121.635457993691     t=     1549.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25436 E=    -121.635506346369     steps=   61 RMS= 0.31476E-02 Markov E=    -121.635480679262     t=     1549.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25437 E=    -121.906915746967     steps=   61 RMS= 0.66274E-02 Markov E=    -121.635506346369     t=     1549.0
guidesymopt> initial guidesym value for identity orientation=    -20.33254051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52374100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45652781     iterations=     9 aa    -0.404249E-01     1.57632         2.04437    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71916858     iterations=     6 aa    -0.959300E-02   -0.652716       -0.564162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34429091     iterations=    16 aa      1.34875        0.508933        0.525171    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03232051     iterations=    13 aa    -0.210700         1.12533         1.60453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85068172     iterations=    19 aa    -0.662140       -0.766024        0.212551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71916858     iterations=    21 aa     -2.79754        0.141085        0.884325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24145606     iterations=     8 aa     -1.05569       -0.822467        -1.23592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73334662     iterations=    16 aa    -0.530533        0.839961       -0.468712    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03232051     iterations=    12 aa     -2.17866       -0.474649       -0.750485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86815857     iterations=    16 aa      1.31731        -1.38201        0.968798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36982971     iterations=    12 aa    -0.924486        0.249380       -0.474185    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03232051     iterations=    11 aa     0.521426        0.870819        0.297508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08571197     iterations=     6 aa    -0.862404         1.45885       -0.996530    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03847671     iterations=    14 aa     -1.55124         1.58696       -0.112735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52374100     iterations=    10 aa    -0.123096        0.130560       -0.522275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52374100     iterations=    19 aa     -2.50769        -1.97396       -0.266523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73334662     iterations=     8 aa     -1.08160       -0.818707         2.49585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27320130     iterations=     7 aa     0.371807       -0.290259         1.87202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34429091     iterations=     7 aa    -0.807350         1.92728        -1.68566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86815857     iterations=    11 aa      1.54930        0.668793        -2.00086    
guidesymopt> BEST orientation guidesym value     -21.03847671     for aa     -1.551240761         1.586955126       -0.1127348093     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9069157     RMS=    0.6627423271E-02
guidesymcheck> mean and sd:         0.4413236222        0.3204110310 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4276332266        0.2825512470 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2981835656        2.4656586432       -3.6818184800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25438 E=    -121.906176179396     steps=   57 RMS= 0.79547E-02 Markov E=    -121.906915746967     t=     1549.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25439 E=    -121.167975049822     steps=   66 RMS= 0.76721E-02 Markov E=    -121.906176179396     t=     1549.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25440 E=    -121.906899857585     steps=   87 RMS= 0.62864E-02 Markov E=    -121.906176179396     t=     1549.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25441 E=    -119.952310074931     steps=   86 RMS= 0.72620E-02 Markov E=    -121.906899857585     t=     1549.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25442 E=    -121.683669729179     steps=   76 RMS= 0.75335E-02 Markov E=    -121.906899857585     t=     1549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25443 E=    -119.977007426263     steps=   80 RMS= 0.59900E-02 Markov E=    -121.906899857585     t=     1549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25444 E=    -121.905992938607     steps=   59 RMS= 0.72941E-02 Markov E=    -121.906899857585     t=     1549.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25445 E=    -119.499789694376     steps=   66 RMS= 0.79243E-02 Markov E=    -121.905992938607     t=     1549.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25446 E=    -120.940883108678     steps=   65 RMS= 0.52110E-02 Markov E=    -121.905992938607     t=     1549.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25447 E=    -120.776272042417     steps=  102 RMS= 0.78682E-02 Markov E=    -121.905992938607     t=     1549.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25448 E=    -121.906449185767     steps=   64 RMS= 0.65882E-02 Markov E=    -121.905992938607     t=     1549.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25449 E=    -121.158738738694     steps=   87 RMS= 0.79667E-02 Markov E=    -121.906449185767     t=     1549.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25450 E=    -119.556242900260     steps=   64 RMS= 0.76615E-02 Markov E=    -121.906449185767     t=     1549.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25451 E=    -119.975878374874     steps=  154 RMS= 0.77784E-02 Markov E=    -121.906449185767     t=     1549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25452 E=    -120.012788994128     steps=   76 RMS= 0.67664E-02 Markov E=    -121.906449185767     t=     1549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25453 E=    -120.938384584933     steps=   87 RMS= 0.71244E-02 Markov E=    -121.906449185767     t=     1549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25454 E=    -121.192327683754     steps=   69 RMS= 0.79840E-02 Markov E=    -121.906449185767     t=     1549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25455 E=    -120.094460290781     steps=   95 RMS= 0.75589E-02 Markov E=    -121.906449185767     t=     1549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25456 E=    -121.906648082124     steps=   69 RMS= 0.64391E-02 Markov E=    -121.906449185767     t=     1550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25457 E=    -121.906938506990     steps=   62 RMS= 0.62623E-02 Markov E=    -121.906648082124     t=     1550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25458 E=    -120.098710513267     steps=   74 RMS= 0.63601E-02 Markov E=    -121.906938506990     t=     1550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25459 E=    -121.857885173811     steps=   64 RMS= 0.44127E-02 Markov E=    -121.906938506990     t=     1550.1
guidesymopt> initial guidesym value for identity orientation=    -20.38041181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74666689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68593788     iterations=    11 aa     -1.27254       -0.441206         1.77563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22418132     iterations=    10 aa     0.401769        0.915771        0.615499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98194975     iterations=    13 aa     0.994069       -0.487149E-01     1.19559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97071928     iterations=    12 aa     -1.56500         1.70118        0.767330E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02114966     iterations=     5 aa      1.99033        0.910064       -0.388392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68515256     iterations=     9 aa      1.09196         1.12050        -1.28235    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22418132     iterations=    11 aa    -0.763471         1.08919         2.43108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70931678     iterations=     9 aa    -0.283171         2.05080         1.48912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98194975     iterations=     9 aa    -0.888622        -1.08451        -2.79043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98194975     iterations=    14 aa     0.851295         1.21502         2.94193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46924809     iterations=    10 aa     -1.86237       -0.412225       -0.165343    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22418132     iterations=     9 aa     -2.32353        0.947904        -1.25585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68593788     iterations=    16 aa    -0.181805         1.23376        -1.30194    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22418132     iterations=     7 aa     -1.28718        -1.73680        0.128390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74666689     iterations=     9 aa     0.406245E-01    0.192585        -2.55496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74666689     iterations=     8 aa    -0.916893E-01    0.121064       -0.847156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74666689     iterations=    24 aa      3.00546       -0.120163        0.982198E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18546450     iterations=     5 aa     0.269137       -0.352637        -3.02636    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22418132     iterations=    12 aa      1.06260        0.102993        -1.32334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68515256     iterations=    10 aa     0.633191         1.33137       -0.758633    
guidesymopt> BEST orientation guidesym value     -21.22418132     for aa      1.062603527        0.1029931623        -1.323337142     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8578852     RMS=    0.4412696153E-02
guidesymcheck> mean and sd:         0.4099700265        0.2721328088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4104713230        0.2743113005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25460 E=    -121.857443885162     steps=   55 RMS= 0.55997E-02 Markov E=    -121.857885173811     t=     1550.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25461 E=    -121.857560908966     steps=   56 RMS= 0.52601E-02 Markov E=    -121.857443885162     t=     1550.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25462 E=    -120.830044775145     steps=   82 RMS= 0.64367E-02 Markov E=    -121.857560908966     t=     1550.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25463 E=    -120.717906048423     steps=  104 RMS= 0.66656E-02 Markov E=    -121.857560908966     t=     1550.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25464 E=    -119.530804482382     steps=  144 RMS= 0.68517E-02 Markov E=    -121.857560908966     t=     1550.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25465 E=    -121.400716569116     steps=   75 RMS= 0.70701E-02 Markov E=    -121.857560908966     t=     1550.4
guidesymopt> initial guidesym value for identity orientation=    -20.45352911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72581245    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44057953     iterations=    20 aa     -2.12664         1.65222        -1.45103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80601463     iterations=    16 aa     -2.35118        0.364371        0.303651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79239052     iterations=    18 aa      1.48250        0.802467        -1.74340    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44057953     iterations=    15 aa     0.775761        0.622927       -0.269274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88217323     iterations=     9 aa      2.25300        0.890863         1.01137    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44057953     iterations=    15 aa     0.256041        0.998181        0.907162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05613108     iterations=    10 aa     -2.31134       -0.842066         1.08146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79239052     iterations=    11 aa     0.289063         1.39803       -0.363090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88217323     iterations=    17 aa     -1.01721       -0.308588         1.62955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05613108     iterations=    13 aa      1.63997         2.21148        -1.39322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79239052     iterations=    16 aa      1.41778        -1.24601         1.19865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84791866     iterations=    13 aa      2.66191        -1.46538         1.16767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68355100     iterations=     7 aa     0.779693       -0.501580        -1.82295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02865713     iterations=    11 aa     0.307142        -1.55245         2.92999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84791866     iterations=    10 aa     0.582281        0.470317       -0.440214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84761418     iterations=    18 aa     0.241343         1.43911        -2.64546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05613108     iterations=    11 aa      1.05318        0.389395         1.92559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72581245     iterations=    16 aa     -3.05537        -1.01148       -0.207249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05613108     iterations=     8 aa     -1.67615         1.42978       -0.699779E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05613108     iterations=    19 aa     0.946070        0.998059         2.70771    
guidesymopt> BEST orientation guidesym value     -21.44057953     for aa     -2.126636735         1.652217135        -1.451029389     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4007166     RMS=    0.7070079823E-02
guidesymcheck> mean and sd:         0.3760834881        0.2612286860 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3842520982        0.2671022669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25466 E=    -119.659029693889     steps=  149 RMS= 0.73685E-02 Markov E=    -121.400716569116     t=     1550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25467 E=    -120.787408448228     steps=  144 RMS= 0.66570E-02 Markov E=    -121.400716569116     t=     1550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25468 E=    -121.399964633366     steps=   60 RMS= 0.67778E-02 Markov E=    -121.400716569116     t=     1550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25469 E=    -121.641993768613     steps=   76 RMS= 0.78013E-02 Markov E=    -121.399964633366     t=     1550.7
guidesymopt> initial guidesym value for identity orientation=    -20.25246599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49519336    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97254704     iterations=    23 aa     -1.95385         1.30451        0.275495    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44973283     iterations=    11 aa     0.248836E-01   -0.395744        0.553800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26030269     iterations=     5 aa     0.727060         1.21899       -0.543922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20607274     iterations=    10 aa      1.22812       -0.839863E-01    0.139373E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66308239     iterations=    13 aa      2.08064       -0.897579        0.351450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83978122     iterations=     9 aa    -0.990529         1.86213       -0.428738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54046489     iterations=    12 aa     -1.16574        -2.03266       -0.205176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83978122     iterations=     9 aa    -0.727938        -1.24063        -2.40395    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97254704     iterations=    19 aa     -2.16731        -1.93591         1.24341    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03767895     iterations=    13 aa      1.88189        -1.95726         1.41704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44973283     iterations=     8 aa      2.35258         1.57825       -0.387772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66308239     iterations=    10 aa    -0.525119        0.738523       -0.406578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05528530     iterations=    11 aa    -0.677049E-01     1.75836       -0.629377    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73606230     iterations=    33 aa      1.87187         1.25719       -0.420099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97254704     iterations=    12 aa    -0.170723E-01     2.43839       -0.670407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47814271     iterations=    17 aa    -0.416983        -2.01566         1.41049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41743949     iterations=     9 aa     -1.02779        0.844437        0.975366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73606230     iterations=    13 aa    -0.198459       -0.920205        0.707295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66308239     iterations=    17 aa     0.380889         1.06374        -2.16453    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03767895     iterations=    19 aa     -2.28627         1.29435        -1.34734    
guidesymopt> BEST orientation guidesym value     -21.03767895     for aa      1.881886260        -1.957257661         1.417038512     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6419938     RMS=    0.7801260444E-02
guidesymcheck> mean and sd:         0.4328053286        0.2523307751 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4296420090        0.2583302659 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25470 E=    -120.805270725039     steps=  104 RMS= 0.56068E-02 Markov E=    -121.641993768613     t=     1550.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25471 E=    -121.644265776917     steps=   66 RMS= 0.64521E-02 Markov E=    -121.641993768613     t=     1550.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25472 E=    -120.392640203251     steps=   94 RMS= 0.62365E-02 Markov E=    -121.644265776917     t=     1550.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25473 E=    -120.415459727644     steps=  112 RMS= 0.67226E-02 Markov E=    -121.644265776917     t=     1550.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25474 E=    -121.643510079328     steps=   62 RMS= 0.72582E-02 Markov E=    -121.644265776917     t=     1551.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25475 E=    -119.623089834814     steps=  110 RMS= 0.77328E-02 Markov E=    -121.643510079328     t=     1551.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25476 E=    -120.977323757912     steps=  154 RMS= 0.56944E-02 Markov E=    -121.643510079328     t=     1551.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25477 E=    -121.644716791019     steps=   66 RMS= 0.66566E-02 Markov E=    -121.643510079328     t=     1551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25478 E=    -119.727759406612     steps=   96 RMS= 0.75907E-02 Markov E=    -121.644716791019     t=     1551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25479 E=    -121.644961117297     steps=   73 RMS= 0.59032E-02 Markov E=    -121.644716791019     t=     1551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25480 E=    -120.555197912254     steps=   78 RMS= 0.61941E-02 Markov E=    -121.644961117297     t=     1551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25481 E=    -121.441504575615     steps=   64 RMS= 0.76460E-02 Markov E=    -121.644961117297     t=     1551.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25482 E=    -121.643284908115     steps=   76 RMS= 0.69264E-02 Markov E=    -121.644961117297     t=     1551.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25483 E=    -121.022657794774     steps=  104 RMS= 0.72760E-02 Markov E=    -121.643284908115     t=     1551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25484 E=    -120.839740345870     steps=   67 RMS= 0.67632E-02 Markov E=    -121.643284908115     t=     1551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25485 E=    -121.005156773692     steps=  108 RMS= 0.70487E-02 Markov E=    -121.643284908115     t=     1551.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25486 E=    -121.444945871650     steps=  155 RMS= 0.61731E-02 Markov E=    -121.643284908115     t=     1551.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25487 E=    -121.306217640143     steps=  128 RMS= 0.59515E-02 Markov E=    -121.643284908115     t=     1551.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25488 E=    -121.644813569944     steps=   71 RMS= 0.65726E-02 Markov E=    -121.643284908115     t=     1551.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25489 E=    -120.364239544413     steps=  111 RMS= 0.68225E-02 Markov E=    -121.644813569944     t=     1551.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25490 E=    -121.643355098606     steps=   55 RMS= 0.75055E-02 Markov E=    -121.644813569944     t=     1551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25491 E=    -121.874854014832     steps=  110 RMS= 0.53768E-02 Markov E=    -121.643355098606     t=     1551.9
guidesymopt> initial guidesym value for identity orientation=    -20.16023498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83058013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62182947     iterations=    11 aa     0.342745         1.39321       -0.413342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62580731     iterations=    24 aa    -0.367202        -2.21791        -1.28108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53930581     iterations=    10 aa      2.90632        0.757666        0.123209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18438343     iterations=    18 aa     -2.16655       -0.604843       -0.628854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32203129     iterations=    13 aa    -0.282482       -0.667014        -1.33118    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18438343     iterations=    17 aa      1.08814       -0.402233E-01    -1.59304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72204932     iterations=    13 aa      2.29345       -0.336915       -0.994464    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62580731     iterations=    12 aa     0.345912         1.37611        -1.95432    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82081865     iterations=     9 aa     0.494624       -0.637116       -0.919014E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58427609     iterations=    25 aa    -0.737212        -1.24989        -2.39515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45210872     iterations=    11 aa    -0.184978         1.54776         2.27901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82081865     iterations=    11 aa    -0.977183       -0.787431        -2.94113    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18438343     iterations=    21 aa      1.02298        0.166307        -1.23613    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18438343     iterations=    15 aa      1.11633       -0.181188        -1.81358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43696017     iterations=     9 aa    -0.831159E-01    -1.43528         1.74063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23725266     iterations=     7 aa    -0.342197        -1.84694         1.62720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25885248     iterations=     9 aa    -0.321291         2.26286        -1.97919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25885248     iterations=    11 aa     0.912212         1.33565         1.48076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09728217     iterations=    19 aa      1.27858         1.87697       -0.575672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45210872     iterations=    11 aa     -1.63601         1.57866        -1.36021    
guidesymopt> BEST orientation guidesym value     -21.18438343     for aa      1.088137043       -0.4022329996E-01    -1.593038328     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8748540     RMS=    0.5376774705E-02
guidesymcheck> mean and sd:         0.4205638873        0.2657551475 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4073437871        0.2476613290 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25492 E=    -121.682493081324     steps=   72 RMS= 0.51154E-02 Markov E=    -121.874854014832     t=     1552.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25493 E=    -120.040161364826     steps=   80 RMS= 0.79631E-02 Markov E=    -121.874854014832     t=     1552.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25494 E=    -121.381309383895     steps=   85 RMS= 0.73976E-02 Markov E=    -121.874854014832     t=     1552.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25495 E=    -120.529433408412     steps=   89 RMS= 0.73275E-02 Markov E=    -121.874854014832     t=     1552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25496 E=    -119.433354628376     steps=  102 RMS= 0.59425E-02 Markov E=    -121.874854014832     t=     1552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25497 E=    -119.421898908404     steps=   86 RMS= 0.54937E-02 Markov E=    -121.874854014832     t=     1552.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25498 E=    -121.873532454264     steps=   58 RMS= 0.75917E-02 Markov E=    -121.874854014832     t=     1552.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25499 E=    -120.947844340019     steps=   83 RMS= 0.60866E-02 Markov E=    -121.873532454264     t=     1552.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25500 E=    -120.443188548022     steps=   64 RMS= 0.78318E-02 Markov E=    -121.873532454264     t=     1552.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25501 E=    -120.968383799451     steps=   98 RMS= 0.57705E-02 Markov E=    -121.873532454264     t=     1552.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25502 E=    -120.228935050211     steps=   83 RMS= 0.75553E-02 Markov E=    -121.873532454264     t=     1552.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25503 E=    -120.397736681574     steps=  191 RMS= 0.68338E-02 Markov E=    -121.873532454264     t=     1552.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25504 E=    -121.764140604133     steps=   93 RMS= 0.74771E-02 Markov E=    -121.873532454264     t=     1552.7
guidesymopt> initial guidesym value for identity orientation=    -20.10733277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51817369    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29755638     iterations=    16 aa     0.581195        -2.33622         1.04810    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29755638     iterations=     8 aa     0.542687        0.798143        0.268712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70575395     iterations=    16 aa    -0.696921         2.45198        0.991798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66934142     iterations=    14 aa    -0.966908       -0.248758        -1.27512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33828596     iterations=     7 aa      1.02705       -0.682680       -0.168035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59311227     iterations=     6 aa      1.25934        0.972354        -1.49328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92889002     iterations=    10 aa    -0.779103        0.704662        -1.00120    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29755638     iterations=    11 aa    -0.934394         1.02320         2.64499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35800312     iterations=     7 aa    -0.368074       -0.532496        -1.53307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05687064     iterations=     7 aa      2.21271         1.00566        -1.11465    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37208806     iterations=     8 aa     0.996894         1.11430        -1.79348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66934142     iterations=    13 aa      2.40456        0.820055E-01   -0.946513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24605710     iterations=    10 aa     -1.06181        -1.01413         1.16328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51485148     iterations=    26 aa      1.26489        -1.82935       -0.202309    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29755638     iterations=     8 aa     -1.03858        -1.93227        0.282955    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29755638     iterations=    10 aa     -2.24376       -0.392406       -0.723844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54427022     iterations=    15 aa      1.63048        0.847830       -0.432379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33828596     iterations=     8 aa      1.09947       -0.555032        0.393216E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36602977     iterations=    18 aa      1.68911        -1.65170        -1.18221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33606427     iterations=    10 aa     0.320682       -0.312659         2.07192    
guidesymopt> BEST orientation guidesym value     -21.29755638     for aa    -0.9343942742         1.023204238         2.644993568     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7641406     RMS=    0.7477075580E-02
guidesymcheck> mean and sd:         0.3924227329        0.2575169650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4005350591        0.2641924141 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25505 E=    -121.563885762594     steps=   96 RMS= 0.75216E-02 Markov E=    -121.764140604133     t=     1552.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25506 E=    -121.332963172885     steps=   93 RMS= 0.67639E-02 Markov E=    -121.764140604133     t=     1552.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25507 E=    -121.874652395597     steps=   66 RMS= 0.74702E-02 Markov E=    -121.764140604133     t=     1552.8
guidesymopt> initial guidesym value for identity orientation=    -20.09789073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82393380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71169922     iterations=    17 aa      2.29401       -0.374914        -1.01043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77776082     iterations=    11 aa    -0.616557       -0.890426        -2.45482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62595264     iterations=    12 aa     0.303619        -1.00590         1.71562    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18096395     iterations=    17 aa      1.06351        0.346216E-01    -1.46731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18817934     iterations=     8 aa     0.722436       -0.898859        -1.15205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31242245     iterations=     7 aa     0.550539        -1.37024         1.39927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09122530     iterations=     8 aa     0.838390        -1.97198        -1.64785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48868228     iterations=    10 aa     -2.49462         2.13950        0.104037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25176439     iterations=    10 aa    -0.390414       -0.391562        -1.57725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77776082     iterations=    13 aa    -0.172299         2.41743       -0.622320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61494329     iterations=    11 aa     0.254973        -1.70915        0.204578    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58696132     iterations=     8 aa     -1.26877       -0.112573         1.36129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45954737     iterations=    13 aa     -1.97615        0.844766        0.779078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58696132     iterations=    12 aa    -0.278287         1.20838        -1.15259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61494329     iterations=    13 aa     -1.15089         1.05582         1.33004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08233219     iterations=    17 aa     0.623180         2.12638       -0.237952    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18096395     iterations=    11 aa     0.209530        -2.32925        0.896180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77776082     iterations=    18 aa     0.517885         2.46618       -0.858702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47573572     iterations=     6 aa     -1.44395        0.179493        -1.46375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09508963     iterations=    11 aa      1.04370        -1.43764       -0.880688    
guidesymopt> BEST orientation guidesym value     -21.18096395     for aa      1.063505329        0.3462163473E-01    -1.467307957     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8746524     RMS=    0.7470150731E-02
guidesymcheck> mean and sd:         0.4216233048        0.2680876830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4085250459        0.2512766191 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25508 E=    -120.677067515167     steps=  137 RMS= 0.77721E-02 Markov E=    -121.874652395597     t=     1553.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25509 E=    -120.394291597703     steps=  100 RMS= 0.77347E-02 Markov E=    -121.874652395597     t=     1553.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25510 E=    -121.481742017906     steps=   95 RMS= 0.75551E-02 Markov E=    -121.874652395597     t=     1553.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25511 E=    -121.873299992562     steps=   61 RMS= 0.73118E-02 Markov E=    -121.874652395597     t=     1553.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25512 E=    -121.874415762901     steps=   89 RMS= 0.71169E-02 Markov E=    -121.873299992562     t=     1553.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25513 E=    -120.995880295540     steps=   75 RMS= 0.69988E-02 Markov E=    -121.874415762901     t=     1553.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25514 E=    -120.834525196039     steps=   99 RMS= 0.71396E-02 Markov E=    -121.874415762901     t=     1553.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25515 E=    -121.045114066954     steps=   92 RMS= 0.76498E-02 Markov E=    -121.874415762901     t=     1553.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25516 E=    -120.651802731463     steps=   68 RMS= 0.74410E-02 Markov E=    -121.874415762901     t=     1553.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25517 E=    -120.868597934348     steps=  120 RMS= 0.78849E-02 Markov E=    -121.874415762901     t=     1553.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25518 E=    -120.882121796004     steps=   86 RMS= 0.69236E-02 Markov E=    -121.874415762901     t=     1553.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25519 E=    -119.462900685971     steps=   83 RMS= 0.74407E-02 Markov E=    -121.874415762901     t=     1553.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25520 E=    -120.845813173484     steps=   68 RMS= 0.78999E-02 Markov E=    -121.874415762901     t=     1553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25521 E=    -120.654170544885     steps=  101 RMS= 0.40041E-02 Markov E=    -121.874415762901     t=     1553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25522 E=    -121.885328148290     steps=   82 RMS= 0.76584E-02 Markov E=    -121.874415762901     t=     1553.7
guidesymopt> initial guidesym value for identity orientation=    -19.94629831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74723221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50221815     iterations=    14 aa    -0.780005         1.27475        0.870659    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79368079     iterations=    11 aa      1.01542         2.36021         1.41456    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79368079     iterations=    11 aa      1.90970         1.18174        0.859352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35969001     iterations=    15 aa    -0.559237       -0.251661        -2.32020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35969001     iterations=    10 aa     0.176671       -0.456594        0.644570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64048652     iterations=     8 aa     -1.03730         2.28591         1.32504    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79368079     iterations=    11 aa      1.25508        -1.88151       -0.905038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23632234     iterations=    12 aa     -1.17779        -2.92289       -0.251127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74723221     iterations=    17 aa    -0.849129E-01     2.43929       -0.652034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49457398     iterations=    14 aa     0.518194        -2.21312       -0.547839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43118750     iterations=    10 aa    -0.424504        -1.27206        0.860379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96368182     iterations=    15 aa     -1.21679        -1.23349         1.74375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23632234     iterations=    11 aa      1.75353        -2.45153       -0.154054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74723221     iterations=     9 aa     0.172924       -0.817394       -0.960182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22574106     iterations=    12 aa      1.10485        0.557374        0.313440    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92618182     iterations=    10 aa     0.456452        0.838915        0.484067    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92618182     iterations=    19 aa     0.437405        -2.36307        0.994135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74723221     iterations=    15 aa     -1.47933         1.81347       -0.324842E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90448034     iterations=     9 aa     -1.28073        0.798732        0.205980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79368079     iterations=    13 aa      1.76274         1.48253         1.00983    
guidesymopt> BEST orientation guidesym value     -20.92618182     for aa     0.4374046035        -2.363066146        0.9941351284     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8853281     RMS=    0.7658404778E-02
guidesymcheck> mean and sd:         0.4564074535        0.3015485902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4358168080        0.2732574216 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25523 E=    -117.657771696609     steps=   88 RMS= 0.74193E-02 Markov E=    -121.885328148290     t=     1553.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25524 E=    -120.405743541091     steps=   89 RMS= 0.67371E-02 Markov E=    -121.885328148290     t=     1553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25525 E=    -120.442939162400     steps=   74 RMS= 0.59033E-02 Markov E=    -121.885328148290     t=     1553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25526 E=    -119.786856767849     steps=  123 RMS= 0.70987E-02 Markov E=    -121.885328148290     t=     1553.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25527 E=    -121.012840884565     steps=  102 RMS= 0.49342E-02 Markov E=    -121.885328148290     t=     1554.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25528 E=    -118.507972681588     steps=  123 RMS= 0.72070E-02 Markov E=    -121.885328148290     t=     1554.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25529 E=    -121.887856680169     steps=   92 RMS= 0.63718E-02 Markov E=    -121.885328148290     t=     1554.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25530 E=    -121.538131988610     steps=  121 RMS= 0.47721E-02 Markov E=    -121.887856680169     t=     1554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25531 E=    -121.809339842014     steps=   70 RMS= 0.76442E-02 Markov E=    -121.887856680169     t=     1554.2
guidesymopt> initial guidesym value for identity orientation=    -19.96292440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69119576    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07034248     iterations=    32 aa     -2.37714        0.426907       -0.995145    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07034248     iterations=    20 aa      2.87498        -1.27756         1.47868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69119576     iterations=    21 aa    -0.950896        -1.57259       -0.830644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41842417     iterations=    18 aa     -2.39258        -1.33062         1.14641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34494078     iterations=    12 aa     0.314368         1.11523        -1.96411    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07034248     iterations=     9 aa     -1.43009        -1.68105        0.101680    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07034248     iterations=     7 aa    -0.286097        -2.29017        0.726483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27641550     iterations=     9 aa     0.439848         1.88485         1.19866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34494078     iterations=    14 aa     0.503747         1.11916        -2.22144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25084889     iterations=     7 aa    -0.547399        -3.06195        0.290115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50169369     iterations=    10 aa      1.14854        0.128265         1.47234    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07034248     iterations=     9 aa      1.06256       -0.676543        -2.42578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25591893     iterations=     9 aa    -0.812701E-01   -0.217909         2.48283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41078400     iterations=    15 aa     -1.73850       -0.446133       -0.969219E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32226807     iterations=    15 aa      1.25775        -1.94420       -0.347293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56302887     iterations=    19 aa      2.18961        0.321884       -0.687513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41078400     iterations=    13 aa    -0.208732         1.77404         2.19134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69119576     iterations=    15 aa    -0.546020        -1.70209       -0.500028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46191462     iterations=    14 aa    -0.936449        0.337953        -2.05025    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07034248     iterations=     6 aa     -1.46906        -1.64597        0.752195E-01
guidesymopt> BEST orientation guidesym value     -21.07034248     for aa      1.062558447       -0.6765426024        -2.425775160     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8093398     RMS=    0.7644168384E-02
guidesymcheck> mean and sd:         0.3926017210        0.2501551646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.2001246571        1.2001246571       -3.4197835484
guidesymcheck> mean and sd:         0.4329534388        0.3113021855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6472801070        2.8474047641       -3.4197835484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25532 E=    -120.974281171116     steps=   82 RMS= 0.65410E-02 Markov E=    -121.809339842014     t=     1554.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25533 E=    -121.809399804893     steps=   60 RMS= 0.61626E-02 Markov E=    -121.809339842014     t=     1554.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25534 E=    -121.829349907853     steps=   65 RMS= 0.38829E-02 Markov E=    -121.809399804893     t=     1554.4
guidesymopt> initial guidesym value for identity orientation=    -20.03166581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15928275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80942760     iterations=    12 aa     0.975743         2.41074         1.42104    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35503455     iterations=    15 aa     0.473878        -3.07347       -0.280254    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23812358     iterations=    11 aa     0.641454         2.64639       -0.307720E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15928275     iterations=    10 aa     -2.37120        0.470775E-01   -0.835271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54133748     iterations=    10 aa     0.716526       -0.397490        0.687131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80942760     iterations=     9 aa      2.07342        0.711098        0.616936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36081574     iterations=    12 aa     0.796985E-01    -2.48045       -0.874766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54133748     iterations=     4 aa     0.747042       -0.352943        0.809850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62707381     iterations=    16 aa      1.70021        0.775623       -0.482207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61006170     iterations=     6 aa     0.672808         2.31540        -1.26491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61006170     iterations=     8 aa     0.233301E-01    -1.16838        -1.50714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80942760     iterations=    10 aa    -0.992036       -0.401846         1.06424    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15928275     iterations=    13 aa    -0.863835        -2.09159        0.435271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61006170     iterations=    10 aa      1.16907        0.238677         1.63701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63119125     iterations=    15 aa     0.778182         2.02387        0.543876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27302569     iterations=    11 aa      1.23662       -0.379483E-01     1.90545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29031710     iterations=     7 aa     -2.65395        -1.39056        0.164510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80942760     iterations=    14 aa    -0.989026        0.226520       -0.447638E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80942760     iterations=    15 aa      2.11355       -0.252401        0.966281E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63119125     iterations=    14 aa      1.06240         1.85894        0.367991    
guidesymopt> BEST orientation guidesym value     -21.15928275     for aa    -0.8638348885        -2.091590858        0.4352708124     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8293499     RMS=    0.3882878052E-02
guidesymcheck> mean and sd:         0.4295614820        0.3353909926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8040205875        1.8040205875       -3.4371002761
guidesymcheck> mean and sd:         0.3900684677        0.2749059368 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4093097755        3.2133303630       -3.4371002761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25535 E=    -119.300428163092     steps=   92 RMS= 0.69562E-02 Markov E=    -121.829349907853     t=     1554.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25536 E=    -121.628561665705     steps=   60 RMS= 0.68859E-02 Markov E=    -121.829349907853     t=     1554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25537 E=    -121.828570894437     steps=   51 RMS= 0.78771E-02 Markov E=    -121.829349907853     t=     1554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25538 E=    -121.050220961512     steps=   70 RMS= 0.72962E-02 Markov E=    -121.828570894437     t=     1554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25539 E=    -121.219260410508     steps=  110 RMS= 0.57311E-02 Markov E=    -121.828570894437     t=     1554.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25540 E=    -121.828764908854     steps=   59 RMS= 0.70534E-02 Markov E=    -121.828570894437     t=     1554.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25541 E=    -120.785899466523     steps=   73 RMS= 0.56741E-02 Markov E=    -121.828764908854     t=     1554.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25542 E=    -119.250270408801     steps=  100 RMS= 0.74676E-02 Markov E=    -121.828764908854     t=     1554.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25543 E=    -121.828609729444     steps=   58 RMS= 0.71279E-02 Markov E=    -121.828764908854     t=     1554.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25544 E=    -121.685669738068     steps=  106 RMS= 0.77649E-02 Markov E=    -121.828609729444     t=     1554.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25545 E=    -121.828856948187     steps=   86 RMS= 0.62834E-02 Markov E=    -121.828609729444     t=     1554.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25546 E=    -121.828400589419     steps=   52 RMS= 0.66557E-02 Markov E=    -121.828856948187     t=     1554.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25547 E=    -121.107504442170     steps=   72 RMS= 0.70641E-02 Markov E=    -121.828400589419     t=     1555.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25548 E=    -121.828888890619     steps=   66 RMS= 0.61297E-02 Markov E=    -121.828400589419     t=     1555.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25549 E=    -121.283231416262     steps=   69 RMS= 0.61750E-02 Markov E=    -121.828888890619     t=     1555.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25550 E=    -121.829116037258     steps=   60 RMS= 0.56207E-02 Markov E=    -121.828888890619     t=     1555.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25551 E=    -121.825581180686     steps=   59 RMS= 0.64883E-02 Markov E=    -121.829116037258     t=     1555.1
guidesymopt> initial guidesym value for identity orientation=    -19.74541295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30092819    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90111984     iterations=    16 aa    -0.765853         1.50361        -1.95835    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31304870     iterations=    14 aa     0.115027        -1.18068        -1.39982    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38222568     iterations=    10 aa     0.626866        -2.30092         1.92327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30092819     iterations=     7 aa     -1.15599         2.18327         1.11223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29616855     iterations=     9 aa      1.72488         1.36645       -0.808526E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12264299     iterations=    15 aa     0.716942        -1.52173         1.28942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29616855     iterations=    12 aa    -0.730442       -0.595956       -0.106934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10578348     iterations=    17 aa      1.98424       -0.175915        -1.13315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91940107     iterations=     8 aa      2.31366         1.22862        -1.82261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93135437     iterations=    10 aa    -0.564796       -0.168940        -2.23045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16206598     iterations=    10 aa      1.61870         2.27928        -1.08558    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49974430     iterations=    15 aa      2.16395       -0.205131         1.79793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10578348     iterations=     8 aa     0.147190        -1.48610         1.55049    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49974430     iterations=     8 aa     -2.21255       -0.590316        -1.94304    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91739873     iterations=     9 aa      1.37923        -2.23581         1.27192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19175024     iterations=    16 aa      2.39017        0.456200        0.384454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30092819     iterations=    18 aa     0.351616        -1.02361         1.69100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13207205     iterations=     7 aa     -1.66916         1.34147         1.93811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29468939     iterations=    12 aa      1.43303        -1.75756       -0.794041E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91739873     iterations=    10 aa    -0.487556         1.06466         2.18005    
guidesymopt> BEST orientation guidesym value     -20.91739873     for aa    -0.4875564168         1.064661035         2.180051121     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8255812     RMS=    0.6488341394E-02
guidesymcheck> mean and sd:         0.4294110872        0.3029483744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3874483128        1.3874483128       -3.3191913390
guidesymcheck> mean and sd:         0.4421418867        0.3118544395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3917698962        2.7792182091       -3.3191913390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25552 E=    -120.455640046923     steps=  159 RMS= 0.61256E-02 Markov E=    -121.825581180686     t=     1555.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25553 E=    -121.828768399532     steps=   60 RMS= 0.68128E-02 Markov E=    -121.825581180686     t=     1555.3
guidesymopt> initial guidesym value for identity orientation=    -19.66718052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77284947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35013112     iterations=    12 aa     0.789670         2.23093        0.421368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98132394     iterations=     8 aa    -0.676086         1.04287        -1.46751    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77284947     iterations=    11 aa     -1.21362         2.93234        -1.47647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98132394     iterations=     8 aa      1.50794         1.69918         1.20278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11580614     iterations=    11 aa     0.513050         1.52505        0.599374E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04417441     iterations=    15 aa     -1.41384       -0.402333       -0.229415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04417441     iterations=    11 aa      1.60089        -1.04812        -1.44749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97948013     iterations=    12 aa      1.73162        0.226242         2.02418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35896525     iterations=    12 aa      2.05703         1.73220         1.46066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35896525     iterations=    16 aa     -1.11888        -2.25599        -1.30066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84677003     iterations=     6 aa     0.511291E-01     2.55582         1.79612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09945347     iterations=     7 aa      1.04571         2.62669         1.08033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25677117     iterations=    10 aa     -1.45599        -2.41511         1.69902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22916275     iterations=    17 aa     0.455919       -0.625260       -0.242063    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77284947     iterations=     9 aa      1.01558        -2.32237         1.18908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20373655     iterations=     8 aa     0.696057         1.59999       -0.517975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25677117     iterations=     5 aa      1.18776        0.550528E-01     1.30823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35896525     iterations=    22 aa     -1.11778       -0.768571E-01     1.55031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97948013     iterations=    15 aa    -0.696803         1.62130       -0.422922E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35013112     iterations=    11 aa    -0.196670       -0.829118         1.00421    
guidesymopt> BEST orientation guidesym value     -20.77284947     for aa      1.015582560        -2.322367487         1.189076551     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8287684     RMS=    0.6812831267E-02
guidesymcheck> mean and sd:         0.4715537031        0.3783324934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4386158298        0.3271729777 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25554 E=    -121.529612594031     steps=  148 RMS= 0.69903E-02 Markov E=    -121.828768399532     t=     1555.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25555 E=    -120.818115553320     steps=   67 RMS= 0.70025E-02 Markov E=    -121.828768399532     t=     1555.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25556 E=    -121.052567300126     steps=   56 RMS= 0.61517E-02 Markov E=    -121.828768399532     t=     1555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25557 E=    -120.075381351332     steps=   83 RMS= 0.61892E-02 Markov E=    -121.828768399532     t=     1555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25558 E=    -120.025753707054     steps=  117 RMS= 0.77255E-02 Markov E=    -121.828768399532     t=     1555.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25559 E=    -121.233870575532     steps=   67 RMS= 0.79664E-02 Markov E=    -121.828768399532     t=     1555.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25560 E=    -120.056533263531     steps=  110 RMS= 0.76937E-02 Markov E=    -121.828768399532     t=     1555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25561 E=    -121.828765828979     steps=   47 RMS= 0.68366E-02 Markov E=    -121.828768399532     t=     1555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25562 E=    -121.051900147282     steps=   59 RMS= 0.63631E-02 Markov E=    -121.828765828979     t=     1555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25563 E=    -120.806841795607     steps=   75 RMS= 0.68691E-02 Markov E=    -121.828765828979     t=     1555.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25564 E=    -121.828758577244     steps=   49 RMS= 0.57820E-02 Markov E=    -121.828765828979     t=     1555.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25565 E=    -121.828964721461     steps=   52 RMS= 0.61763E-02 Markov E=    -121.828758577244     t=     1555.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25566 E=    -121.326325099688     steps=   80 RMS= 0.74420E-02 Markov E=    -121.828964721461     t=     1555.9
guidesymopt> initial guidesym value for identity orientation=    -19.81648840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35666250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23637233     iterations=    13 aa      1.40204       -0.152525E-01    0.942466    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40546244     iterations=     9 aa     -1.33728        -1.41509        -1.32903    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51152512     iterations=     6 aa    -0.370249       -0.858444        0.247800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14890953     iterations=    11 aa     0.251605        0.341740        -1.74983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33290281     iterations=    20 aa     -1.98713        0.237262       -0.643766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98205265     iterations=     9 aa     -1.34701       -0.213608        0.259785E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30820307     iterations=    11 aa    -0.567221        0.452262       -0.832925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06798682     iterations=    10 aa     0.131082       -0.188940E-01    0.702036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90876748     iterations=    14 aa      3.01471        0.582081E-01   -0.700465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30820307     iterations=     8 aa    -0.650718       -0.449170         1.60737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30820307     iterations=    23 aa      2.01361        -1.42542       -0.334112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21541590     iterations=    10 aa    -0.508458E-01     1.84746       -0.663399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11096040     iterations=    15 aa    -0.936211         1.53765         1.24309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33290281     iterations=    10 aa      1.22681       -0.502429E-01   -0.723812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40546244     iterations=     8 aa      1.35580         1.00110        -1.78811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33290281     iterations=     9 aa     -1.95553       -0.175907       -0.373600    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21541590     iterations=    11 aa     -1.08110         1.44248        0.210673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06798682     iterations=     8 aa     0.125384        0.113938         2.46022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11096040     iterations=    10 aa     0.974887         1.35002       -0.517589    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06798682     iterations=    10 aa     -2.86047        -1.06557        0.149126    
guidesymopt> BEST orientation guidesym value     -20.51152512     for aa    -0.3702488783       -0.8584435664        0.2477996513     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3263251     RMS=    0.7441960325E-02
guidesymcheck> mean and sd:         0.5014924816        0.3524612596 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4912999376        0.3678468934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.1566703495        2.7149510415       -3.1993963872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25567 E=    -120.952266434638     steps=  131 RMS= 0.58353E-02 Markov E=    -121.326325099688     t=     1556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25568 E=    -121.053632376286     steps=   87 RMS= 0.46315E-02 Markov E=    -121.326325099688     t=     1556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25569 E=    -121.302007947281     steps=   92 RMS= 0.72203E-02 Markov E=    -121.326325099688     t=     1556.1
guidesymopt> initial guidesym value for identity orientation=    -19.89814609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71956954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27087686     iterations=     7 aa    -0.784203       -0.905245       -0.876096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36039659     iterations=    12 aa    -0.744037        0.691056E-01     1.25077    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52874897     iterations=    11 aa     -1.00498        0.240631         1.00221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00893168     iterations=     8 aa      3.19399        0.196756        0.111552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18421227     iterations=    28 aa     0.440399       -0.315141        0.887264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52874897     iterations=    13 aa      1.87411        -1.09465        0.293363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42998596     iterations=    13 aa      1.65941        -1.33392        0.318814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92296551     iterations=    10 aa    -0.615744        -1.32729         1.82390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27087686     iterations=    12 aa      1.54517         1.38990       -0.786229    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71956954     iterations=    19 aa     -2.31785        0.712868E-01   -0.907978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28975070     iterations=    10 aa     0.618239        -1.62922        0.314270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03054076     iterations=    11 aa    -0.230612       -0.286277        -2.19468    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71956954     iterations=    14 aa    -0.288210         3.47894        -1.41228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52874897     iterations=    12 aa     0.382548        -2.21020       -0.696574    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71956954     iterations=    11 aa    -0.971036        -1.95625        0.363321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52874897     iterations=     7 aa     -1.07115       -0.969339         2.68565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10968853     iterations=    13 aa     0.638821        -1.10146        0.787618E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39133220     iterations=    13 aa    -0.133298         1.55759         2.18123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96102162     iterations=    15 aa      2.82931       -0.881059       -0.950917E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52874897     iterations=    12 aa     -1.13233       -0.280384         1.85692    
guidesymopt> BEST orientation guidesym value     -20.71956954     for aa     -2.317848488        0.7128678940E-01   -0.9079781685     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3020079     RMS=    0.7220329149E-02
guidesymcheck> mean and sd:         0.4417381967        0.2810922267 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4507814241        0.3055999854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25570 E=    -120.788195082141     steps=  138 RMS= 0.66774E-02 Markov E=    -121.302007947281     t=     1556.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25571 E=    -120.912984024650     steps=   69 RMS= 0.65732E-02 Markov E=    -121.302007947281     t=     1556.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25572 E=    -120.132943192520     steps=  138 RMS= 0.74980E-02 Markov E=    -121.302007947281     t=     1556.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25573 E=    -121.504742735970     steps=   93 RMS= 0.57563E-02 Markov E=    -121.302007947281     t=     1556.4
guidesymopt> initial guidesym value for identity orientation=    -19.96098263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27491357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24670422     iterations=     9 aa     -2.05768         1.62620        0.276095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10495082     iterations=     7 aa    -0.289138        0.680850        0.897492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23895054     iterations=    11 aa      1.68103        0.429674         1.99061    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92175519     iterations=    14 aa     -1.07270         1.03338         2.79326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07782732     iterations=     9 aa     0.211727E-01   -0.168274        -3.04177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24670422     iterations=     7 aa     0.705187        0.161072         2.47724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44224458     iterations=    19 aa     0.184174         1.42729       -0.462704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44224458     iterations=    15 aa     -1.54983        0.611339         1.66898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11667305     iterations=    14 aa     0.834919        -1.28622       -0.387551    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92175519     iterations=    20 aa     0.736870        0.646758       -0.128816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68040280     iterations=    19 aa     -1.02353        0.160020         1.13435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66304716     iterations=    11 aa     0.453214        -1.53292        -3.04349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42686741     iterations=    13 aa      2.06879        0.813495        -1.17389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47125655     iterations=    16 aa     -1.77653         1.05238        0.280451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68040280     iterations=    10 aa    -0.523195        0.833042       -0.432466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47125655     iterations=     9 aa    -0.374861        -1.26195        -1.93688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99405927     iterations=     9 aa     -1.64011        -1.94943         1.30745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25284535     iterations=    21 aa     -1.74937        0.891534        0.843158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66304716     iterations=    20 aa     0.984669        0.173527E-01   -0.804343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58306503     iterations=     8 aa     0.710958        -1.49488        -2.55793    
guidesymopt> BEST orientation guidesym value     -20.92175519     for aa     -1.072697651         1.033384019         2.793260616     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5047427     RMS=    0.5756303892E-02
guidesymcheck> mean and sd:         0.4172860103        0.2859698592 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4155528038        0.2791023297 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25574 E=    -119.808802696707     steps=   68 RMS= 0.69088E-02 Markov E=    -121.504742735970     t=     1556.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25575 E=    -119.759081975507     steps=   80 RMS= 0.72192E-02 Markov E=    -121.504742735970     t=     1556.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25576 E=    -119.228712745901     steps=   77 RMS= 0.69717E-02 Markov E=    -121.504742735970     t=     1556.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25577 E=    -118.749551006337     steps=  158 RMS= 0.49942E-02 Markov E=    -121.504742735970     t=     1556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25578 E=    -121.504158169084     steps=   77 RMS= 0.68931E-02 Markov E=    -121.504742735970     t=     1556.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25579 E=    -120.752003873197     steps=  113 RMS= 0.79389E-02 Markov E=    -121.504158169084     t=     1556.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25580 E=    -121.224542684344     steps=   66 RMS= 0.64581E-02 Markov E=    -121.504158169084     t=     1556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25581 E=    -120.544349679406     steps=   80 RMS= 0.62560E-02 Markov E=    -121.504158169084     t=     1556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25582 E=    -120.364231815908     steps=   67 RMS= 0.58586E-02 Markov E=    -121.504158169084     t=     1556.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25583 E=    -120.209000762952     steps=   75 RMS= 0.73928E-02 Markov E=    -121.504158169084     t=     1556.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25584 E=    -120.300730076555     steps=   84 RMS= 0.64683E-02 Markov E=    -121.504158169084     t=     1557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25585 E=    -120.287573714323     steps=   85 RMS= 0.77721E-02 Markov E=    -121.504158169084     t=     1557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25586 E=    -120.586974327525     steps=  109 RMS= 0.69338E-02 Markov E=    -121.504158169084     t=     1557.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25587 E=    -121.271623694225     steps=   99 RMS= 0.62273E-02 Markov E=    -121.504158169084     t=     1557.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25588 E=    -121.383820019079     steps=   68 RMS= 0.74924E-02 Markov E=    -121.504158169084     t=     1557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25589 E=    -121.467448310245     steps=   49 RMS= 0.60352E-02 Markov E=    -121.504158169084     t=     1557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25590 E=    -119.476743976006     steps=  113 RMS= 0.61351E-02 Markov E=    -121.504158169084     t=     1557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25591 E=    -121.504320808586     steps=   52 RMS= 0.76744E-02 Markov E=    -121.504158169084     t=     1557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25592 E=    -121.105620741281     steps=   75 RMS= 0.73298E-02 Markov E=    -121.504320808586     t=     1557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25593 E=    -120.699179282924     steps=   86 RMS= 0.69937E-02 Markov E=    -121.504320808586     t=     1557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25594 E=    -121.076560961661     steps=   72 RMS= 0.61188E-02 Markov E=    -121.504320808586     t=     1557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25595 E=    -119.918357541808     steps=   91 RMS= 0.60552E-02 Markov E=    -121.504320808586     t=     1557.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25596 E=    -121.504689469322     steps=   66 RMS= 0.61579E-02 Markov E=    -121.504320808586     t=     1557.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25597 E=    -121.504490143527     steps=   64 RMS= 0.64074E-02 Markov E=    -121.504689469322     t=     1557.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25598 E=    -119.951910361677     steps=  137 RMS= 0.70534E-02 Markov E=    -121.504490143527     t=     1557.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25599 E=    -120.197374582797     steps=  114 RMS= 0.63748E-02 Markov E=    -121.504490143527     t=     1557.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25600 E=    -121.503849014724     steps=   89 RMS= 0.67734E-02 Markov E=    -121.504490143527     t=     1557.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25601 E=    -121.466660774133     steps=   89 RMS= 0.74402E-02 Markov E=    -121.503849014724     t=     1557.8
guidesymopt> initial guidesym value for identity orientation=    -19.98885086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43020580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87046693     iterations=     9 aa     -2.56952        0.511472         1.24483    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52636209     iterations=    15 aa    -0.675954        -1.24018        -2.29770    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52636209     iterations=    27 aa     0.264919        -1.09704        -1.03382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18266440     iterations=    13 aa     -2.16294       -0.352303        0.581541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33432726     iterations=    18 aa     0.323125         2.42315        0.869359    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66355295     iterations=     7 aa      1.16075        -2.48265         1.38970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34872697     iterations=     7 aa     0.533176       -0.313125         1.00917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34872697     iterations=    32 aa      1.23141         2.43877       -0.694458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43020580     iterations=    18 aa    -0.886533E-01     2.23638        0.646762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52636209     iterations=    17 aa      1.12896       -0.151476         1.12160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44870271     iterations=    12 aa     -1.58535        -1.22262        -1.29718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45103840     iterations=     9 aa    -0.389199         2.35116        0.973733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57180434     iterations=    31 aa    -0.505982E-01     1.08247        -1.37744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57180434     iterations=     9 aa      2.28854        0.926460         1.21803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57180434     iterations=    15 aa     -1.13676       -0.447720         2.05882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44870271     iterations=    12 aa     0.368061         1.31951       -0.501581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96072681     iterations=    15 aa      1.68835        0.541183       -0.327015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33432726     iterations=    18 aa      2.32017       -0.797925       -0.888371    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81428854     iterations=    11 aa     0.466366        0.864062        0.488530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52636209     iterations=    20 aa    -0.820407         1.94257       -0.502725    
guidesymopt> BEST orientation guidesym value     -20.81428854     for aa     0.4663658255        0.8640616803        0.4885297234     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4666608     RMS=    0.7440179636E-02
guidesymcheck> mean and sd:         0.4545819104        0.3062516133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478444134        0.2930087321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25602 E=    -121.346148685212     steps=  138 RMS= 0.63016E-02 Markov E=    -121.466660774133     t=     1557.9
guidesymopt> initial guidesym value for identity orientation=    -19.95142709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55921844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00186306     iterations=    11 aa    -0.618395E-01    0.753853E-01    -1.00066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47300725     iterations=    11 aa      1.64322        -1.05643         1.25412    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49646673     iterations=    10 aa     0.812427        -1.01074        -2.55943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98926387     iterations=    26 aa    -0.640183       -0.705095        0.353939E-03
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72418022     iterations=    12 aa     -1.09963       -0.465045         2.01147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06278397     iterations=    12 aa    -0.637630       -0.216352        0.535788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89132727     iterations=    10 aa     -1.44239       -0.688767       -0.682799E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93336999     iterations=    24 aa     0.429945        -1.57751       -0.888426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47300725     iterations=     8 aa      2.45795        0.441779         2.05260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15028944     iterations=    10 aa     -2.73195       -0.840570        0.892704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20591498     iterations=    18 aa     0.556627       -0.617268       -0.245812    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72418022     iterations=     6 aa      1.83787         2.05858         1.46875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86007613     iterations=    15 aa     0.709778        0.899443         1.94137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80343465     iterations=    13 aa      1.21582        0.508893         1.35659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55921844     iterations=    14 aa     -1.08802        -1.92146        0.268313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98926387     iterations=    19 aa      2.36722       -0.870664        -1.20570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80652507     iterations=    11 aa    -0.624310       -0.946376E-01    -2.55622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90827849     iterations=    26 aa      1.26253         2.05390         1.34804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00186306     iterations=    11 aa      1.70503         2.61314        0.143182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00186306     iterations=    10 aa      2.08929         2.29849        0.136249    
guidesymopt> BEST orientation guidesym value     -20.72418022     for aa     -1.099627660       -0.4650445709         2.011468540     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3461487     RMS=    0.6301566005E-02
guidesymcheck> mean and sd:         0.4350420090        0.3282611550 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4391571600        0.3329699968 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25603 E=    -119.632233823964     steps=  140 RMS= 0.54870E-02 Markov E=    -121.346148685212     t=     1558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25604 E=    -121.213938622252     steps=   86 RMS= 0.53747E-02 Markov E=    -121.346148685212     t=     1558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25605 E=    -119.225172812781     steps=  119 RMS= 0.72603E-02 Markov E=    -121.346148685212     t=     1558.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25606 E=    -121.276862176146     steps=  102 RMS= 0.73594E-02 Markov E=    -121.346148685212     t=     1558.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25607 E=    -119.696497196823     steps=   76 RMS= 0.79862E-02 Markov E=    -121.346148685212     t=     1558.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25608 E=    -120.255096358162     steps=   87 RMS= 0.68761E-02 Markov E=    -121.346148685212     t=     1558.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25609 E=    -121.346874332620     steps=   65 RMS= 0.79783E-02 Markov E=    -121.346148685212     t=     1558.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25610 E=    -121.117392165225     steps=   79 RMS= 0.78001E-02 Markov E=    -121.346874332620     t=     1558.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25611 E=    -120.768190417643     steps=   64 RMS= 0.74685E-02 Markov E=    -121.346874332620     t=     1558.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25612 E=    -120.292230845216     steps=   68 RMS= 0.73700E-02 Markov E=    -121.346874332620     t=     1558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25613 E=    -120.036165515826     steps=   74 RMS= 0.64202E-02 Markov E=    -121.346874332620     t=     1558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25614 E=    -120.022141581225     steps=   76 RMS= 0.71351E-02 Markov E=    -121.346874332620     t=     1558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25615 E=    -120.529023153752     steps=   82 RMS= 0.52388E-02 Markov E=    -121.346874332620     t=     1558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25616 E=    -121.350927448906     steps=   57 RMS= 0.71461E-02 Markov E=    -121.346874332620     t=     1558.6
guidesymopt> initial guidesym value for identity orientation=    -20.00793631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04703985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93437649     iterations=    10 aa      2.26864        0.596784        -1.09541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.06437145     iterations=    10 aa      1.66135        -2.52781        -1.50287    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.06437145     iterations=    39 aa     -1.02970         1.12328        -2.94883    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41153524     iterations=    10 aa     0.242421E-01    -1.75241       -0.143235    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41207697     iterations=    12 aa     -1.66989         1.52183        -1.38304    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55414996     iterations=    13 aa     0.809098        -2.53493         1.37315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53595849     iterations=    14 aa     0.695280        0.664531       -0.127040    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76803952     iterations=     9 aa      1.28987        -1.74479       -0.255373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53595849     iterations=    15 aa     -2.13118         1.71745        -1.42417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04411734     iterations=     9 aa     -1.84805       -0.258238        -1.80054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65272376     iterations=     8 aa     -2.53993        0.659602       -0.332319    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76803952     iterations=     8 aa    -0.349710        0.962150       -0.933118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41153524     iterations=     8 aa    -0.436873         1.32972        0.342205    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76803952     iterations=    10 aa     -1.09502       -0.591746         2.17394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53595849     iterations=    12 aa     0.989795        0.233966        -1.10099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06403643     iterations=    13 aa      1.73877         1.40064         1.04764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93195579     iterations=    11 aa     0.808653       -0.542302       -0.796626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85919151     iterations=    16 aa     0.706663         1.57480         2.54336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99551797     iterations=     9 aa     -1.23738         1.74398        -2.05922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30814413     iterations=    15 aa     0.768182       -0.321270        0.592422    
guidesymopt> BEST orientation guidesym value     -20.76803952     for aa     -1.095015582       -0.5917457967         2.173940184     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3509274     RMS=    0.7146051273E-02
guidesymcheck> mean and sd:         0.4390669789        0.3331649047 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4358158001        0.3377071981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5959275623        1.8742080148       -3.7345369983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25617 E=    -119.867041709285     steps=  165 RMS= 0.76961E-02 Markov E=    -121.350927448906     t=     1558.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25618 E=    -121.350336485801     steps=   67 RMS= 0.64068E-02 Markov E=    -121.350927448906     t=     1558.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25619 E=    -119.432109013671     steps=  126 RMS= 0.78172E-02 Markov E=    -121.350336485801     t=     1558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25620 E=    -119.169302395926     steps=  161 RMS= 0.76315E-02 Markov E=    -121.350336485801     t=     1559.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25621 E=    -121.345677830555     steps=   80 RMS= 0.59376E-02 Markov E=    -121.350336485801     t=     1559.0
guidesymopt> initial guidesym value for identity orientation=    -20.08206694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43437947    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77590170     iterations=    16 aa     -1.49270        -1.60561       -0.213125E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11064049     iterations=    10 aa     -1.31926         1.21752        -2.34833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51574779     iterations=    13 aa     -1.77481         1.18325        0.142564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12823805     iterations=     8 aa     -2.07745        -2.48845       -0.814137E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66218102     iterations=    23 aa      2.48351        0.655665         2.08936    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77590170     iterations=    14 aa     0.115288        -2.32905        0.842340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66218102     iterations=     8 aa      2.32727        0.367141E-01     1.89912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35447408     iterations=     7 aa    -0.490929         2.46803       -0.200156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35847232     iterations=     9 aa    -0.495201         1.10942        -1.69937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02828148     iterations=     8 aa     0.315979         1.59278        0.569452E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22799322     iterations=    20 aa     0.889417        -1.04956         2.55612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96769703     iterations=    13 aa     0.312396       -0.314659         1.59870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51574779     iterations=    14 aa      1.10066        0.763833         2.33994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75373231     iterations=    12 aa     -1.08785       -0.481457         1.99465    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77590170     iterations=    13 aa     0.878525        0.418413       -0.730871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59005271     iterations=    15 aa     0.992936       -0.499781        -1.71959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02627277     iterations=    13 aa    -0.991376       -0.955437        0.389187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51574779     iterations=     9 aa     0.163708E-01    -1.13310        -1.53322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75373231     iterations=    12 aa    -0.809801        0.550989        0.162972    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77590170     iterations=    14 aa     0.442386        0.850591        0.462411    
guidesymopt> BEST orientation guidesym value     -20.77590170     for aa     0.4423863694        0.8505906769        0.4624108582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3456778     RMS=    0.5937590064E-02
guidesymcheck> mean and sd:         0.4550820333        0.3239162266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4233156921        0.2777317815 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25622 E=    -120.882464563510     steps=   80 RMS= 0.43800E-02 Markov E=    -121.345677830555     t=     1559.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25623 E=    -120.961119962305     steps=  137 RMS= 0.68614E-02 Markov E=    -121.345677830555     t=     1559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25624 E=    -121.347228379235     steps=   51 RMS= 0.39274E-02 Markov E=    -121.345677830555     t=     1559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25625 E=    -120.589647649061     steps=  121 RMS= 0.79592E-02 Markov E=    -121.347228379235     t=     1559.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25626 E=    -121.350155797433     steps=   61 RMS= 0.61821E-02 Markov E=    -121.347228379235     t=     1559.3
guidesymopt> initial guidesym value for identity orientation=    -19.99063360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34761563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49582014     iterations=     6 aa     0.390478        -1.14309       -0.954826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14252533     iterations=    26 aa      2.77896         1.19530        0.579006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35966447     iterations=    11 aa    -0.294055       -0.784877         2.19478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34761563     iterations=    11 aa      1.20878         1.89320        0.161736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30434727     iterations=    10 aa     0.271248E-01   -0.686470        -1.30203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11322014     iterations=    12 aa     -1.18646       -0.740150        0.737756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11176936     iterations=    10 aa     0.690816E-01   -0.111956        -1.22701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21599837     iterations=    15 aa      2.05863        0.443222       -0.877553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86419525     iterations=     8 aa    -0.586640        -2.05365        -1.37684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09708052     iterations=    14 aa     -1.63307        0.174463       -0.921304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30434727     iterations=    15 aa     0.458037       -0.444294        0.165439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10234532     iterations=     7 aa     -2.17164        0.969156        0.103648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11176936     iterations=    11 aa     -2.34785         1.90336       -0.511900E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71745800     iterations=    11 aa      1.60723         2.41768         1.46232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34761563     iterations=    14 aa     -1.07379        0.445310        -2.27969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35966447     iterations=    15 aa      2.35086       -0.865521       -0.352229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30434727     iterations=    14 aa      2.25441         1.95468       -0.984435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30434727     iterations=    21 aa    -0.270627       -0.724441        -2.05895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11176936     iterations=     8 aa     -1.86479        -2.48472        0.186477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28721607     iterations=    10 aa     -1.41000        0.890493        -1.80648    
guidesymopt> BEST orientation guidesym value     -20.71745800     for aa      1.607225164         2.417680608         1.462317990     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3501558     RMS=    0.6182148255E-02
guidesymcheck> mean and sd:         0.4441724610        0.3121499581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4530087461        0.3360520628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4803459890        1.7194331648       -3.7216021905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25627 E=    -119.052491431138     steps=   91 RMS= 0.60016E-02 Markov E=    -121.350155797433     t=     1559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25628 E=    -119.328311522584     steps=  144 RMS= 0.75452E-02 Markov E=    -121.350155797433     t=     1559.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25629 E=    -119.239644995030     steps=  105 RMS= 0.72045E-02 Markov E=    -121.350155797433     t=     1559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25630 E=    -120.721502336536     steps=   71 RMS= 0.54346E-02 Markov E=    -121.350155797433     t=     1559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25631 E=    -120.205109238639     steps=   74 RMS= 0.76448E-02 Markov E=    -121.350155797433     t=     1559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25632 E=    -121.349607513664     steps=   65 RMS= 0.78003E-02 Markov E=    -121.350155797433     t=     1559.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25633 E=    -121.311518105844     steps=   95 RMS= 0.69032E-02 Markov E=    -121.349607513664     t=     1559.7
guidesymopt> initial guidesym value for identity orientation=    -20.24939526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89836306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67289799     iterations=    12 aa      2.18713       -0.324728        0.635725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75966188     iterations=    10 aa     0.868683       -0.996678        -2.33690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58780017     iterations=     7 aa      2.18110       -0.314831         1.82161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44252532     iterations=     9 aa     -1.10340        -2.91293        0.141829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66644933     iterations=    11 aa      2.41228        0.612980E-01    0.881904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67289799     iterations=    29 aa    -0.834902        -1.45890         3.02319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32658860     iterations=    10 aa     -1.06664       -0.923813        -1.16814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56074662     iterations=    11 aa      2.31593       -0.840441E-01   -0.937258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38624781     iterations=    13 aa     0.691126        -1.04298       -0.930745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58780017     iterations=    17 aa     -1.62078        0.556761         1.85808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48007640     iterations=    18 aa     -1.87952        0.560014       -0.854767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29881242     iterations=    12 aa     0.411268       -0.368240       -0.982073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86007387     iterations=     9 aa     0.964071       -0.134074         1.17845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56074662     iterations=    16 aa    -0.189536        -1.02714         1.05763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44252532     iterations=    10 aa     0.877651E-01   -0.371726E-01   -0.581422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58780017     iterations=     8 aa      1.45428        0.853529        -1.78884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58780017     iterations=     8 aa      2.32861        0.924408E-02     1.96708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24498134     iterations=    12 aa    -0.240124        0.136778        -3.15811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73257395     iterations=    14 aa      2.30406         1.66991        -1.80151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67289799     iterations=    15 aa    -0.626952        -2.36408        -1.20924    
guidesymopt> BEST orientation guidesym value     -20.89836306     for aa     -2.073366088         1.697991561        -1.192690192     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3115181     RMS=    0.6903238182E-02
guidesymcheck> mean and sd:         0.4357764393        0.2913065469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3358839645        1.3358839645       -3.3538854667
guidesymcheck> mean and sd:         0.4781639755        0.4037584847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.4264844980        3.3800229554       -3.7540104825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25634 E=    -120.672037924403     steps=   90 RMS= 0.61772E-02 Markov E=    -121.311518105844     t=     1559.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25635 E=    -119.988117367287     steps=   91 RMS= 0.69852E-02 Markov E=    -121.311518105844     t=     1559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25636 E=    -121.306672682647     steps=   79 RMS= 0.76086E-02 Markov E=    -121.311518105844     t=     1559.9
guidesymopt> initial guidesym value for identity orientation=    -20.25675237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96341684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20947350     iterations=     7 aa     0.460494        0.648337        -1.09537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60309453     iterations=    11 aa     -1.99818        0.219383         1.10953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96341684     iterations=    21 aa     0.534548E-01    -2.49063        0.941903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56796842     iterations=    26 aa     -1.21533        0.649992        -1.53042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51514615     iterations=     8 aa    -0.197104         1.40129        0.684625E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79957701     iterations=    17 aa     0.901062        0.570171       -0.127831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26343819     iterations=    20 aa     -1.74799       -0.936202E-01    -2.24562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70439793     iterations=     7 aa      1.29550        -1.68621       -0.238625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49832560     iterations=     8 aa      1.74796       -0.547079       -0.668448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51514615     iterations=     8 aa     0.360552         1.39408       -0.579814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39953245     iterations=    13 aa     -2.26519         1.91900         1.06400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76712653     iterations=     9 aa    -0.250007        -2.34924         1.07360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60309453     iterations=    14 aa     -1.64900        -1.06061        -2.59370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74221164     iterations=    30 aa     0.975510        -2.03609       -0.286611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51514615     iterations=    10 aa      1.37118        -1.24584         1.06203    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96341684     iterations=    21 aa     -2.18011         1.44344        -1.12334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74221164     iterations=    16 aa    -0.722330        -2.36770        -1.01144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46753329     iterations=     6 aa     -1.30448        0.604239         1.44418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56796842     iterations=    14 aa     -1.25779        0.621621E-01   -0.780779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85847254     iterations=     8 aa     0.662050       -0.606480        0.798414E-01
guidesymopt> BEST orientation guidesym value     -20.96341684     for aa     -2.229363623       -0.6021697978       -0.3747655492     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3066727     RMS=    0.7608613210E-02
guidesymcheck> mean and sd:         0.4543726060        0.3551488006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6892107252        1.6892107252       -3.7427163293
guidesymcheck> mean and sd:         0.4923632917        0.4470692785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.5791897932        3.6073760867       -3.7493598193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25637 E=    -120.714365913339     steps=   81 RMS= 0.61527E-02 Markov E=    -121.306672682647     t=     1560.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25638 E=    -120.652381768690     steps=   75 RMS= 0.71926E-02 Markov E=    -121.306672682647     t=     1560.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25639 E=    -121.098553023576     steps=  106 RMS= 0.73405E-02 Markov E=    -121.306672682647     t=     1560.1
guidesymopt> initial guidesym value for identity orientation=    -20.36781338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05083862    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05083862     iterations=    13 aa      1.03055       -0.453260        -2.04564    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05083862     iterations=    14 aa     -1.60150         2.43778        -1.43246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05083862     iterations=    13 aa     -2.22062       -0.495465       -0.523516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96089487     iterations=     8 aa    -0.733008        -2.35153        -1.02661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41456648     iterations=    12 aa     -2.16680       -0.677199         2.53942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38794295     iterations=    11 aa     0.520955E-01     2.30841         1.38364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17929185     iterations=     7 aa     0.105689        -1.92786        0.659773    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05083862     iterations=    13 aa     0.137402        0.990825         1.34790    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05083862     iterations=    11 aa     0.618018        0.683496        0.245973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44247175     iterations=    20 aa     0.996158        0.932966        -2.09402    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05083862     iterations=    10 aa     -1.77732         2.21089        -1.40309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20998196     iterations=     5 aa     0.454305        -1.42544        0.388822    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05083862     iterations=    14 aa      2.42722        -1.78863         1.45167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24065051     iterations=    10 aa     -1.14281        -2.58981       -0.508326E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05083862     iterations=     9 aa     -2.25485       -0.382762       -0.577005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76039773     iterations=    17 aa     -2.39893       -0.155400        0.862406    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05083862     iterations=    14 aa    -0.186477        -2.35703        0.829905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44247175     iterations=     9 aa    -0.747366        0.822772        0.650844    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05083862     iterations=    10 aa     0.158082E-01    -2.39762        0.909949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76039773     iterations=    14 aa     -2.31838        0.300363        0.678476    
guidesymopt> BEST orientation guidesym value     -21.05083862     for aa     0.1580823211E-01    -2.397624433        0.9099489626     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.0985530     RMS=    0.7340465425E-02
guidesymcheck> mean and sd:         0.3902235598        0.2435754678 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4467902919        0.3666326131 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.6937615864        2.2154981379       -3.3832982734
      53        1.7673219314        2.3610990703       -3.1619217518
guidesymcheck> suggest replacing atom       53 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25640 E=     -120.1414338010 steps=   64 RMS= 0.77000E-02                               t=     1560.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25641 E=     -120.0652413919 steps=   62 RMS= 0.68885E-02                               t=     1560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25642 E=    -120.000577815286     steps=   67 RMS= 0.67059E-02 Markov E=    -121.098553023576     t=     1560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25643 E=    -121.048311538982     steps=   81 RMS= 0.78687E-02 Markov E=    -121.098553023576     t=     1560.3
guidesymopt> initial guidesym value for identity orientation=    -20.35888009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25450138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39860963     iterations=     7 aa    -0.227523         1.81799       -0.321873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97463523     iterations=    21 aa     -2.11737        -1.61711         1.43317    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25450138     iterations=    10 aa     0.980521       -0.168816        -1.59631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91456887     iterations=    17 aa     -1.09718       -0.259487         2.01171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55704222     iterations=     7 aa     -2.48062        -1.81393        0.146910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97463523     iterations=     9 aa      1.14057        0.232266         1.80390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39860963     iterations=     7 aa    -0.315340        -1.35236       -0.981655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55704222     iterations=    13 aa     0.553357E-01   -0.115688        -1.56418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91456887     iterations=    18 aa    -0.665142        0.646902        0.178749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55704222     iterations=    10 aa     0.118138        0.300287E-02    0.733203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56385530     iterations=     7 aa     -1.02534       -0.465759         1.26466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55282158     iterations=    10 aa      1.54699        0.228983E-02    0.180295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91456887     iterations=    14 aa    -0.626682        0.682704        0.736675E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26773760     iterations=     7 aa    -0.695433         1.30534        0.184082E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91456887     iterations=    18 aa    -0.459988E-01    0.991013        -1.21230    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25450138     iterations=    25 aa     -1.97225        -1.11452       -0.187306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50934091     iterations=    16 aa    -0.368055         2.09752        -1.20146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50934091     iterations=    12 aa    -0.511843        -1.59418        -2.35942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27061357     iterations=     6 aa    -0.336234        0.516024        -2.46280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17534653     iterations=    11 aa     0.478375        -1.09568         2.01802    
guidesymopt> BEST orientation guidesym value     -21.25450138     for aa     -1.972253756        -1.114524525       -0.1873064374     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0483115     RMS=    0.7868659152E-02
guidesymcheck> mean and sd:         0.3891650014        0.2837512179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6678975757        1.6678975757       -3.7362617030
guidesymcheck> mean and sd:         0.4332435714        0.3809062406 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.6098174468        1.6114135909       -3.3774105000
      18        1.7225679490        2.4113559657       -3.3783529932
guidesymcheck> suggest replacing atom       18 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25644 E=     -120.2449142730 steps=   82 RMS= 0.56899E-02                               t=     1560.4
guidesymcheck> suggest replacing atom       30 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25645 E=     -120.5578614965 steps=   54 RMS= 0.73917E-02                               t=     1560.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25646 E=    -119.809800503802     steps=   98 RMS= 0.75769E-02 Markov E=    -121.048311538982     t=     1560.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25647 E=    -119.929959306976     steps=  110 RMS= 0.73763E-02 Markov E=    -121.048311538982     t=     1560.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25648 E=    -120.311518673092     steps=   77 RMS= 0.50009E-02 Markov E=    -121.048311538982     t=     1560.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25649 E=    -120.291113057729     steps=   81 RMS= 0.63850E-02 Markov E=    -121.048311538982     t=     1560.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25650 E=    -121.249414016165     steps=   72 RMS= 0.59881E-02 Markov E=    -121.048311538982     t=     1560.6
guidesymopt> initial guidesym value for identity orientation=    -20.38420809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18806704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47565368     iterations=    10 aa      1.17967        0.852433E-01    0.946776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10985090     iterations=    11 aa      2.23023        0.470264       -0.740911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35923100     iterations=     9 aa     -1.31390        0.950913         1.64388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56353228     iterations=    11 aa     0.816120E-01    0.401452E-01     1.88353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54277538     iterations=    11 aa     0.575830         1.09206        -1.52528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56353228     iterations=    14 aa     0.826250E-01    0.121261E-01     1.26108    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18806704     iterations=    11 aa     0.358116        0.839992        0.892378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27684592     iterations=     7 aa     0.266124        0.212121         1.71739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31868159     iterations=    12 aa    -0.487389         1.55437        0.178896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91364803     iterations=    20 aa      1.32667         2.28040        -1.25633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42033476     iterations=     7 aa      1.46273         1.08905        0.679174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41071590     iterations=     7 aa     0.901298        -1.50062        -2.22369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52149900     iterations=    15 aa     0.444749         2.06193         2.14868    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20670956     iterations=    13 aa    -0.740667        -2.10239        0.488109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35923100     iterations=     6 aa      1.07883         1.05128        -1.19501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42033476     iterations=     8 aa    -0.773443         1.56541        -2.04762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47565368     iterations=     9 aa     0.141550        -1.31601        -1.75456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10985090     iterations=    22 aa     0.212500         2.24857        0.667482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98383043     iterations=    34 aa    -0.843579        0.415041        0.770438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10985090     iterations=    30 aa      2.37875       -0.155689        -1.01038    
guidesymopt> BEST orientation guidesym value     -21.20670956     for aa    -0.7406666337        -2.102385059        0.4881087870     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2494140     RMS=    0.5988109211E-02
guidesymcheck> mean and sd:         0.3909130931        0.3052539588 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.3083263110        1.3083263110       -3.5846974165
      56        1.4784904616        1.4784904616       -3.1331239092
guidesymcheck> suggest replacing atom       56 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25651 E=     -120.4402863015 steps=   83 RMS= 0.65227E-02                               t=     1560.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25652 E=     -120.4600626024 steps=  103 RMS= 0.78570E-02                               t=     1560.8
guidesymcheck> mean and sd:         0.4186938552        0.3378083400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6817578965        1.9635902247       -3.6917217709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25653 E=    -119.793526236236     steps=  150 RMS= 0.43054E-02 Markov E=    -121.249414016165     t=     1560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25654 E=    -119.436995425691     steps=   82 RMS= 0.62685E-02 Markov E=    -121.249414016165     t=     1560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25655 E=    -120.466123923624     steps=   72 RMS= 0.64337E-02 Markov E=    -121.249414016165     t=     1560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25656 E=    -120.955295905857     steps=  105 RMS= 0.65686E-02 Markov E=    -121.249414016165     t=     1561.0
guidesymopt> initial guidesym value for identity orientation=    -20.25464796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98619277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42357528     iterations=    11 aa      1.86054        0.431343        -2.08797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82839759     iterations=    13 aa    -0.405315        -2.36780       -0.861237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26783338     iterations=     8 aa    -0.362409        0.281583         2.47210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94214734     iterations=    10 aa     -1.31273         1.66168       -0.231027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54545448     iterations=     7 aa     0.997981       -0.938902       -0.105826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43553961     iterations=     8 aa      1.35469         1.06985         1.22912    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10911337     iterations=     7 aa    -0.698825       -0.687488       -0.220708    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10911337     iterations=     9 aa      2.34722        0.228387E-01   -0.968808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23151296     iterations=     9 aa     -2.10425         1.90902       -0.286910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43553961     iterations=    10 aa     0.823056         1.80208         1.87785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23151296     iterations=    12 aa    -0.561423E-01   -0.535247        -3.04919    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10911337     iterations=    15 aa      2.40048       -0.581862        -1.19167    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10911337     iterations=    13 aa      2.35847        -1.05250        -1.33041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82839759     iterations=    13 aa    -0.146949        -2.35878       -0.760760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33208245     iterations=    11 aa      1.16561         1.87260         1.04036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80871554     iterations=    11 aa     -2.34611         1.00193        -1.00024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82839759     iterations=    12 aa      1.77397        -1.39259        0.255066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98619277     iterations=    16 aa     -2.19166        0.392305        -1.09405    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10911337     iterations=    13 aa     -1.45887         2.10156         1.30440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25298710     iterations=    17 aa     0.273564        -1.78065        -1.68955    
guidesymopt> BEST orientation guidesym value     -21.10911337     for aa      2.400476827       -0.5818615877        -1.191673237     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9552959     RMS=    0.6568618978E-02
guidesymcheck> mean and sd:         0.4200831098        0.3022208365 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5468513714        1.5468513714       -3.4065684957
guidesymcheck> mean and sd:         0.4104751458        0.2660604737 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25657 E=    -120.455620335017     steps=   74 RMS= 0.76703E-02 Markov E=    -120.955295905857     t=     1561.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25658 E=    -120.664748714987     steps=  117 RMS= 0.79215E-02 Markov E=    -120.955295905857     t=     1561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25659 E=    -119.922799752832     steps=  168 RMS= 0.76781E-02 Markov E=    -120.955295905857     t=     1561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25660 E=    -120.958146685730     steps=   55 RMS= 0.60051E-02 Markov E=    -120.955295905857     t=     1561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25661 E=    -119.335457299546     steps=  110 RMS= 0.74850E-02 Markov E=    -120.958146685730     t=     1561.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25662 E=    -120.958516641466     steps=   68 RMS= 0.57422E-02 Markov E=    -120.958146685730     t=     1561.4
guidesymopt> initial guidesym value for identity orientation=    -20.27305411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00918440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62530865     iterations=     9 aa      2.34671         1.99941        0.994475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78906677     iterations=    10 aa     0.854464        0.144425       -0.923567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92455751     iterations=    21 aa     0.910638       -0.500934        0.366253    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15444463     iterations=     9 aa    -0.466549         2.29467        0.946546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78906677     iterations=    13 aa    -0.876531E-01    0.978271         1.86780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80786272     iterations=    15 aa     -1.04475       -0.103391         1.83153    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15444463     iterations=    25 aa      2.39076       -0.865377        -1.27995    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15444463     iterations=    11 aa      2.39345       -0.838251        -1.27218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62530865     iterations=    11 aa      2.39921         1.90015        0.992238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17009773     iterations=     9 aa     -1.50350        0.587310         1.14603    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15444463     iterations=    17 aa    -0.155161        -1.00420        0.940900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27789431     iterations=     7 aa     0.292616        0.228995         1.54395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42447247     iterations=    10 aa     0.995168         1.61505         1.72637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92455751     iterations=    20 aa    -0.712954        -1.22368        -2.45530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80786272     iterations=     9 aa     -1.08395       -0.382477         2.25937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32403409     iterations=     9 aa    -0.132994        -1.94358        0.172522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00918440     iterations=    11 aa     0.683364        0.898909        0.349152    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15444463     iterations=     7 aa     -2.17042         1.72382         1.46949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32551958     iterations=     9 aa     -1.08759        0.465357        -1.05027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00918440     iterations=    12 aa     -2.17331        0.256963        -1.02723    
guidesymopt> BEST orientation guidesym value     -21.15444463     for aa      2.390764784       -0.8653771357        -1.279948332     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9585166     RMS=    0.5742193066E-02
guidesymcheck> mean and sd:         0.4093913112        0.3129557307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.7179304948        1.7179304948       -3.4218084357
guidesymcheck> mean and sd:         0.4068604576        0.2747171422 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25663 E=    -120.282299257184     steps=   80 RMS= 0.50356E-02 Markov E=    -120.958516641466     t=     1561.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25664 E=    -120.348764506630     steps=  108 RMS= 0.68176E-02 Markov E=    -120.958516641466     t=     1561.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25665 E=    -120.957361017937     steps=   60 RMS= 0.78075E-02 Markov E=    -120.958516641466     t=     1561.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25666 E=    -120.957525051511     steps=   65 RMS= 0.79447E-02 Markov E=    -120.957361017937     t=     1561.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25667 E=    -118.956046239668     steps=  106 RMS= 0.58773E-02 Markov E=    -120.957525051511     t=     1561.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25668 E=    -119.711289174636     steps=   73 RMS= 0.76330E-02 Markov E=    -120.957525051511     t=     1561.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25669 E=    -120.207198278656     steps=   84 RMS= 0.78312E-02 Markov E=    -120.957525051511     t=     1561.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25670 E=    -119.834096459224     steps=  100 RMS= 0.63709E-02 Markov E=    -120.957525051511     t=     1561.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25671 E=    -121.078105153999     steps=   92 RMS= 0.79460E-02 Markov E=    -120.957525051511     t=     1561.9
guidesymopt> initial guidesym value for identity orientation=    -19.95432340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91047092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03135815     iterations=    11 aa    -0.894172        0.900493         1.31624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46776439     iterations=     8 aa      2.18569        -1.90986         1.32579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88181708     iterations=    10 aa     -1.03666        -1.86367       -0.219930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46776439     iterations=    15 aa    -0.876070        -2.14465        0.402778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00856205     iterations=     8 aa     -2.01991        -2.37640        0.152806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92987653     iterations=     6 aa    -0.229284        0.123802       -0.176896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98322736     iterations=    16 aa      1.27380         1.29465        0.459583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12647007     iterations=    12 aa     0.769545         1.69485         1.95651    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26979669     iterations=     6 aa    -0.735903       -0.570097        0.530171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00856205     iterations=     7 aa     -2.39037         1.88301       -0.233532E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91971464     iterations=     7 aa    -0.476056E-01    0.353767         1.21655    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91047092     iterations=    10 aa    -0.604746       -0.816101        0.196973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77401141     iterations=    11 aa      1.31968        0.273627         2.70783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61510942     iterations=    14 aa     0.737997       -0.513201        0.359025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26137758     iterations=    13 aa    -0.415471       -0.530128       -0.129494E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00856205     iterations=    14 aa     -1.44433         2.69350       -0.817657E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92987653     iterations=    10 aa      1.19877         2.87835        0.407979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41969208     iterations=     8 aa     -1.43213        0.981104E-01    -1.86407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77401141     iterations=     6 aa     0.216326         2.23923       -0.399896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17388895     iterations=     8 aa     -1.38888         1.21841        0.317529E-01
guidesymopt> BEST orientation guidesym value     -20.91047092     for aa     -1.015151945       -0.3048121997       -0.9705085049     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0781052     RMS=    0.7945972400E-02
guidesymcheck> mean and sd:         0.4100436859        0.3072892424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.3467230171        1.3467230171       -3.2831436478
guidesymcheck> mean and sd:         0.4274820406        0.3640956726 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.5572765841        2.3513155044       -3.1123755346
      47        2.0711248688        3.4178478859       -3.2831436478
guidesymcheck> suggest replacing atom       47 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25672 E=     -120.6932635984 steps=   51 RMS= 0.51536E-02                               t=     1561.9
guidesymcheck> suggest replacing atom       57 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25673 E=     -120.7606687835 steps=   90 RMS= 0.43715E-02                               t=     1562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25674 E=    -120.455110544498     steps=   91 RMS= 0.65230E-02 Markov E=    -121.078105153999     t=     1562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25675 E=    -120.642932947016     steps=   63 RMS= 0.77306E-02 Markov E=    -121.078105153999     t=     1562.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25676 E=    -120.525994783562     steps=   64 RMS= 0.74050E-02 Markov E=    -121.078105153999     t=     1562.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25677 E=    -120.176210233522     steps=   98 RMS= 0.62083E-02 Markov E=    -121.078105153999     t=     1562.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25678 E=    -120.827014837919     steps=   84 RMS= 0.79814E-02 Markov E=    -121.078105153999     t=     1562.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25679 E=    -120.950212579150     steps=   91 RMS= 0.50791E-02 Markov E=    -121.078105153999     t=     1562.3
guidesymopt> initial guidesym value for identity orientation=    -20.15908575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48433671    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99895972     iterations=     7 aa     0.649988       -0.550102E-01    0.267840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93389776     iterations=    10 aa      1.07776         2.24498         1.48889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90116891     iterations=     8 aa      1.63302       -0.562712         2.17283    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48433671     iterations=    14 aa     0.107619        0.985568         1.23638    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48433671     iterations=    12 aa     0.506065E-01     1.00326         1.34296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06017099     iterations=    18 aa      2.22627        0.600112       -0.184974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23355254     iterations=    20 aa    -0.998601        -1.96703        0.861615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34915346     iterations=    21 aa     0.771712       -0.836796         2.57906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34915346     iterations=    16 aa      2.53721       -0.225622       -0.937134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34915346     iterations=    12 aa     -2.12792         1.86724         1.22718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74367013     iterations=    11 aa     0.151877        0.410298         2.59625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22228348     iterations=    11 aa     0.652254         1.06073        -2.32151    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48433671     iterations=    12 aa     0.364895        0.871441        0.707053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90116891     iterations=     9 aa      1.07743         1.54631       -0.710237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76155617     iterations=    10 aa     0.351862        -1.16545        0.282795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40483398     iterations=    10 aa     -1.00722       -0.334056       -0.925289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84444908     iterations=    11 aa     0.313057        0.682649       -0.505244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00012968     iterations=     8 aa     -2.06013       -0.304533        -1.73163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40483398     iterations=     9 aa     -1.15767        0.924358E-01    -1.63929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47560261     iterations=    13 aa     0.566984       -0.687482       -0.107355    
guidesymopt> BEST orientation guidesym value     -20.48433671     for aa     0.1076193016        0.9855684610         1.236379557     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9502126     RMS=    0.5079104256E-02
guidesymcheck> mean and sd:         0.5221804195        0.4118372291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8305422073        1.8305422073       -3.4512847598
guidesymcheck> mean and sd:         0.4660754904        0.3188157726 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4232788357        1.5194094963       -3.6685216764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25680 E=    -120.091846596589     steps=  117 RMS= 0.75880E-02 Markov E=    -120.950212579150     t=     1562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25681 E=    -121.054011191591     steps=   53 RMS= 0.66913E-02 Markov E=    -120.950212579150     t=     1562.4
guidesymopt> initial guidesym value for identity orientation=    -20.24906030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39409548    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69548443     iterations=    13 aa    -0.267003         1.05522         1.89761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07861701     iterations=     8 aa    -0.827141        -1.49951       -0.599228    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45480472     iterations=     7 aa     -1.28201       -0.882949        -2.66698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62918169     iterations=    11 aa    -0.689022       -0.751623       -0.674511E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69548443     iterations=    16 aa     -1.35866        -1.76790        0.142893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62918169     iterations=    18 aa      2.34437       -0.653645        -1.23486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02453591     iterations=    25 aa      1.20950        -1.34335        0.883405    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71260397     iterations=    10 aa     -2.39127        -1.02210         1.13859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45480472     iterations=     9 aa     0.585048       -0.879449        0.269849E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10081073     iterations=    19 aa    -0.738370         1.91698        -1.56370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97250583     iterations=    12 aa     0.346130        -1.32331        0.667171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24350000     iterations=     8 aa      1.61907        -1.72724        0.206735    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07861701     iterations=     7 aa     -1.37659        -1.17548        -1.12103    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71260397     iterations=     8 aa     -2.36777        0.222105        0.726079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62918169     iterations=    12 aa    -0.810544         2.24443         1.15810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24350000     iterations=    13 aa    -0.984827       -0.179030         2.26654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69548443     iterations=     6 aa     0.475096        0.793046        0.456732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10081073     iterations=    12 aa      1.37773       -0.265075       -0.190345    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71260397     iterations=     9 aa    -0.228076        -1.00200        -1.83547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11433066     iterations=    14 aa     -1.42925        0.432504        -1.05676    
guidesymopt> BEST orientation guidesym value     -20.71260397     for aa     -2.391271732        -1.022100883         1.138592018     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0540112     RMS=    0.6691280923E-02
guidesymcheck> mean and sd:         0.4654093269        0.3642326690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7688724379        1.7688724379       -3.5935982062
guidesymcheck> mean and sd:         0.4324837520        0.2885969471 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.3623821623        1.4809271004       -3.4990164925
      11        1.3640564553        2.0815819764       -3.6645398370
guidesymcheck> suggest replacing atom       11 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25682 E=     -120.0171682419 steps=   64 RMS= 0.63885E-02                               t=     1562.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25683 E=     -120.5584099850 steps=  125 RMS= 0.73209E-02                               t=     1562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25684 E=    -118.813544671214     steps=  122 RMS= 0.66549E-02 Markov E=    -121.054011191591     t=     1562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25685 E=    -121.054137185247     steps=   73 RMS= 0.54625E-02 Markov E=    -121.054011191591     t=     1562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25686 E=    -120.518831600044     steps=   79 RMS= 0.69185E-02 Markov E=    -121.054137185247     t=     1562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25687 E=    -120.208667414852     steps=   92 RMS= 0.71821E-02 Markov E=    -121.054137185247     t=     1562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25688 E=    -121.054524968010     steps=   71 RMS= 0.61063E-02 Markov E=    -121.054137185247     t=     1562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25689 E=    -119.945070356676     steps=  115 RMS= 0.76145E-02 Markov E=    -121.054524968010     t=     1562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25690 E=    -121.053793381493     steps=   58 RMS= 0.70431E-02 Markov E=    -121.054524968010     t=     1562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25691 E=    -119.940375308272     steps=   77 RMS= 0.77586E-02 Markov E=    -121.053793381493     t=     1563.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25692 E=    -121.277881096043     steps=  138 RMS= 0.65972E-02 Markov E=    -121.053793381493     t=     1563.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.25410672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18569308    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18569308     iterations=    12 aa     -2.07823       -0.873393       -0.392887    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18569308     iterations=    11 aa    -0.968349         1.00534         2.82982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53315969     iterations=     9 aa     -1.08428       -0.482300        0.397717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58460074     iterations=    18 aa      2.43653       -0.396286        0.677498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13958994     iterations=     7 aa      1.34616        -1.95246        -1.94692    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18569308     iterations=    14 aa     -1.02325        -2.00493        0.370169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30950193     iterations=    11 aa      1.39783        0.372185        0.411146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97581256     iterations=    19 aa     -1.81537         1.27577        0.212055    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18569308     iterations=     6 aa     -2.18418       -0.638728       -0.512833    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18569308     iterations=    20 aa     0.797152        0.467331       -0.424776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18337271     iterations=    17 aa      1.66600        -1.60527       -0.384388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85495000     iterations=    10 aa     -1.13717       -0.439708E-01    -1.27223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85225726     iterations=    12 aa      2.15643        0.602176       -0.662370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97581256     iterations=    15 aa     0.778286         2.36032        -1.10413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53315969     iterations=     8 aa    -0.806921       -0.974327         1.20038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57288712     iterations=    16 aa      1.59431        -1.89153        -1.39608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41802414     iterations=    13 aa      2.10135       -0.775897E-02    -2.04928    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18569308     iterations=    14 aa      1.04989       -0.473507        -2.16130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97581256     iterations=     8 aa      1.02861       -0.131410E-01     1.45655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41802414     iterations=    11 aa      1.47107        -1.09310         1.64191    
guidesymopt> BEST orientation guidesym value     -21.18569308     for aa     0.8114439822        0.4461113999       -0.4759292542     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2778811     RMS=    0.6597231754E-02
guidesymcheck> mean and sd:         0.4136654722        0.3397368133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6565222256        1.6565222256       -3.4873755235
guidesymcheck> mean and sd:         0.3967246265        0.3166834902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6012419227        1.8324282968       -3.2609800485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25693 E=    -121.534391039974     steps=   93 RMS= 0.37514E-02 Markov E=    -121.277881096043     t=     1563.1
guidesymopt> initial guidesym value for identity orientation=    -20.17244209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16389951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06812281     iterations=    20 aa     0.971763       -0.128897         1.24448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58647092     iterations=    17 aa      2.22476       -0.910274        0.511306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58647092     iterations=     9 aa    -0.973853       -0.698550         2.84151    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16389951     iterations=    18 aa    -0.923061         3.09473        -1.41144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74792314     iterations=    11 aa     0.617557         2.07464        0.617310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77675426     iterations=    15 aa     0.663184        -1.06440         2.26127    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16389951     iterations=    10 aa     -2.26824         1.28162        -1.20234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53837623     iterations=    13 aa      1.95862        0.208057       -0.100538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06812281     iterations=    17 aa     0.185898       -0.942623        -1.05974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58647092     iterations=    11 aa      2.41825       -0.450650        0.693878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21437164     iterations=    11 aa     0.436506       -0.578964         2.54680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03542220     iterations=     7 aa      1.57353       -0.163873        0.585444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06812281     iterations=    18 aa    -0.270167E-02    -1.00266        -1.42151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06812281     iterations=    22 aa     -2.22723        0.567958        0.593834    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16389951     iterations=    12 aa     0.496387        0.766713        0.475768    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16389951     iterations=    20 aa    -0.343873        -2.31740        0.717837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13121465     iterations=    13 aa     -1.70709        -1.40176         1.56098    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16389951     iterations=    14 aa     0.555345        -2.43129         1.05322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58647092     iterations=    17 aa      2.55716        0.256581        0.921647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51659769     iterations=    18 aa      2.00976        0.505801       -0.809002E-01
guidesymopt> BEST orientation guidesym value     -21.16389951     for aa     0.4963872781        0.7667134749        0.4757675623     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5343910     RMS=    0.3751355459E-02
guidesymcheck> mean and sd:         0.4043279037        0.3236725729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7840119847        1.7840119847       -3.5575613436
guidesymcheck> mean and sd:         0.4001404631        0.3351712257 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9852164399        2.2582025312       -3.7248270914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25694 E=    -118.629977084906     steps=  104 RMS= 0.74042E-02 Markov E=    -121.534391039974     t=     1563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25695 E=    -120.922313684191     steps=  151 RMS= 0.59635E-02 Markov E=    -121.534391039974     t=     1563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25696 E=    -120.070414840892     steps=  108 RMS= 0.69905E-02 Markov E=    -121.534391039974     t=     1563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25697 E=    -119.099538682090     steps=   98 RMS= 0.75689E-02 Markov E=    -121.534391039974     t=     1563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25698 E=    -121.296201855550     steps=   61 RMS= 0.65936E-02 Markov E=    -121.534391039974     t=     1563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25699 E=    -121.618175752471     steps=   65 RMS= 0.58970E-02 Markov E=    -121.534391039974     t=     1563.5
guidesymopt> initial guidesym value for identity orientation=    -20.16585698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18884908    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12347708     iterations=     7 aa     0.722047        0.669227        0.410591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94080455     iterations=     9 aa     0.292719        -1.06642         1.72289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66348175     iterations=    11 aa     -2.34337        -1.75240        -1.21817    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18884908     iterations=    15 aa     -2.13457        -1.71373         1.35106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16916310     iterations=     7 aa     -1.43409         1.05879       -0.975127    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18884908     iterations=     8 aa     -2.38360       -0.145802        0.894013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49241535     iterations=    20 aa    -0.664496        0.932792        0.410998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66348175     iterations=    12 aa      2.25816       -0.849906        0.510151    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18884908     iterations=    17 aa     0.889877       -0.330625        0.812324    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19760676     iterations=     9 aa    -0.504595        -2.23704        0.647027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64640190     iterations=    25 aa      1.99669       -0.214094       -0.369321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58193253     iterations=    12 aa     0.738738        -2.05813       -0.524941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12347708     iterations=    18 aa     0.941623        0.288172       -0.417066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18884908     iterations=    11 aa     0.667785       -0.634467        0.636580E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58193253     iterations=    11 aa    -0.928735        -2.29542        -1.25526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19074584     iterations=    11 aa     -1.84567        0.546529         2.06500    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19760676     iterations=    13 aa     -2.36893        0.275202       -0.911146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12426827     iterations=    10 aa     -1.52605       -0.328880        0.153773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64640190     iterations=    13 aa     0.515934         2.26848         1.39015    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94080455     iterations=    11 aa     0.905933       -0.984550         2.54414    
guidesymopt> BEST orientation guidesym value     -21.19760676     for aa    -0.5045949341        -2.237041689        0.6470266052     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6181758     RMS=    0.5897002427E-02
guidesymcheck> mean and sd:         0.3979834751        0.3335043553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9443371957        1.9443371957       -3.4701877812
guidesymcheck> mean and sd:         0.4132327126        0.3601683103 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.5436116555        1.9626635828       -3.2069030259
      18        1.7824049470        2.0299457724       -3.5623055827
guidesymcheck> suggest replacing atom       18 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25700 E=     -119.9622641205 steps=   53 RMS= 0.79223E-02                               t=     1563.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25701 E=     -119.9749727714 steps=   53 RMS= 0.66060E-02                               t=     1563.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25702 E=    -119.834178846046     steps=  126 RMS= 0.63700E-02 Markov E=    -121.618175752471     t=     1563.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25703 E=    -119.062626772027     steps=  107 RMS= 0.69857E-02 Markov E=    -121.618175752471     t=     1563.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25704 E=    -121.528344768506     steps=   60 RMS= 0.58358E-02 Markov E=    -121.618175752471     t=     1563.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25705 E=    -121.094638368600     steps=  106 RMS= 0.70541E-02 Markov E=    -121.618175752471     t=     1563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25706 E=    -119.493519803129     steps=   97 RMS= 0.72577E-02 Markov E=    -121.618175752471     t=     1563.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25707 E=    -120.131593341299     steps=  143 RMS= 0.69128E-02 Markov E=    -121.618175752471     t=     1563.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25708 E=    -119.962971739794     steps=  106 RMS= 0.66632E-02 Markov E=    -121.618175752471     t=     1564.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25709 E=    -120.658571753428     steps=  118 RMS= 0.77311E-02 Markov E=    -121.618175752471     t=     1564.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25710 E=    -119.992357381018     steps=  121 RMS= 0.74461E-02 Markov E=    -121.618175752471     t=     1564.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25711 E=    -120.592594679226     steps=   84 RMS= 0.72324E-02 Markov E=    -121.618175752471     t=     1564.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25712 E=    -121.663380166219     steps=   76 RMS= 0.65687E-02 Markov E=    -121.618175752471     t=     1564.2
guidesymopt> initial guidesym value for identity orientation=    -20.23188905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79577039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23678449     iterations=    16 aa    -0.111194        -1.65808        0.368264E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54017201     iterations=    12 aa     -1.42600        -1.08213        -2.30164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55144723     iterations=    16 aa     0.719154         2.17579         1.30566    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79411602     iterations=    22 aa      2.31599        0.826262         1.18702    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79411602     iterations=    12 aa     -1.11049       -0.134341         1.63831    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15893841     iterations=    10 aa     0.839686        -2.37347         1.15656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21391961     iterations=    11 aa    -0.945779E-01    -1.31698        0.301703    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34086315     iterations=    19 aa      1.02678        0.867337         2.68715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98098578     iterations=    14 aa      1.79013         1.27146       -0.296194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52856272     iterations=    10 aa     0.849658        0.325684         2.44662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23211906     iterations=    10 aa    -0.616808       -0.931183E-01    -1.50681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98098578     iterations=     8 aa     -1.09713         1.03432        -2.88557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98098578     iterations=    11 aa    -0.527324         2.31601        0.981985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40979079     iterations=     7 aa     0.659212        -2.61904        0.645482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61102233     iterations=     7 aa     -1.59527       -0.615838         2.53286    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.34086315     iterations=    12 aa    -0.774407         2.12049       -0.467132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05574266     iterations=     9 aa    -0.812666         2.05566         1.80583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39313002     iterations=    12 aa     -1.47660        -2.70382        0.929240E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21391961     iterations=     8 aa     -1.27818       -0.692820        -1.38434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18327464     iterations=    10 aa      1.34434        0.945451        0.791248    
guidesymopt> BEST orientation guidesym value     -21.34086315     for aa    -0.7744070264         2.120492073       -0.4671320697     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6633802     RMS=    0.6568728004E-02
guidesymcheck> mean and sd:         0.4028133877        0.2998754257 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3970103969        0.2839198934 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25713 E=    -120.168181421163     steps=  103 RMS= 0.64637E-02 Markov E=    -121.663380166219     t=     1564.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25714 E=    -120.156807363067     steps=  163 RMS= 0.75469E-02 Markov E=    -121.663380166219     t=     1564.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25715 E=    -121.766048992170     steps=   86 RMS= 0.36298E-02 Markov E=    -121.663380166219     t=     1564.5
guidesymopt> initial guidesym value for identity orientation=    -20.09640670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98234843    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05806712     iterations=     7 aa    -0.929540        -1.41830         1.30456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73880407     iterations=    17 aa     -2.70488        -1.46374        -1.23684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84039132     iterations=    20 aa     -1.14146        0.175436        -1.88027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76653408     iterations=    17 aa    -0.368485        0.931213       -0.768090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18779994     iterations=    11 aa    -0.447270        -1.72588        -2.15558    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09228569     iterations=    15 aa     0.358027       -0.901724       -0.744962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34786156     iterations=     8 aa     0.594306E-01   -0.161566        -2.92337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04908175     iterations=     8 aa    -0.310023E-01    -2.06556        -2.36708    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09228569     iterations=    11 aa     -2.22280        0.471949        0.636994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14803917     iterations=    13 aa      1.83293        0.385290        -1.91777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73880407     iterations=    18 aa      2.10475        -1.12249        0.343326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50909811     iterations=    15 aa      1.97683       -0.697164         1.00537    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09228569     iterations=    10 aa      1.05768        0.573033E-01     1.54645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84039132     iterations=    12 aa    -0.970912       -0.320007        -1.03593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34786156     iterations=     9 aa     -2.33496         1.99369       -0.146485    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09228569     iterations=    10 aa    -0.385878        -1.09296        -2.04048    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09228569     iterations=    11 aa     -1.54267         1.56275       -0.301477E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50909811     iterations=    12 aa    -0.744736        0.942439        0.389935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98234843     iterations=    14 aa     -1.25295         2.83812        -1.44542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84039132     iterations=    12 aa     0.828072        -1.02798         2.44551    
guidesymopt> BEST orientation guidesym value     -21.09228569     for aa     -1.542674848         1.562748038       -0.3014772057E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7660490     RMS=    0.3629781049E-02
guidesymcheck> mean and sd:         0.4339891718        0.3324125578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5499349117        1.5499349117       -3.1418113580
guidesymcheck> mean and sd:         0.4194305655        0.3031567941 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25716 E=    -121.353515573873     steps=   58 RMS= 0.79843E-02 Markov E=    -121.766048992170     t=     1564.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25717 E=    -120.172644936391     steps=  131 RMS= 0.77252E-02 Markov E=    -121.766048992170     t=     1564.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25718 E=    -119.617647869455     steps=  130 RMS= 0.79822E-02 Markov E=    -121.766048992170     t=     1564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25719 E=    -120.957317716327     steps=   84 RMS= 0.64204E-02 Markov E=    -121.766048992170     t=     1564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25720 E=    -121.763954692781     steps=   50 RMS= 0.69171E-02 Markov E=    -121.766048992170     t=     1564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25721 E=    -120.744247691768     steps=   67 RMS= 0.64074E-02 Markov E=    -121.763954692781     t=     1564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25722 E=    -121.402206206137     steps=   86 RMS= 0.60745E-02 Markov E=    -121.763954692781     t=     1564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25723 E=    -120.303100887288     steps=   74 RMS= 0.70595E-02 Markov E=    -121.763954692781     t=     1564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25724 E=    -121.765292379828     steps=   57 RMS= 0.53583E-02 Markov E=    -121.763954692781     t=     1564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25725 E=    -120.615083219932     steps=   98 RMS= 0.70563E-02 Markov E=    -121.765292379828     t=     1565.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25726 E=    -120.261063476186     steps=   93 RMS= 0.76526E-02 Markov E=    -121.765292379828     t=     1565.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25727 E=    -121.764381550361     steps=   53 RMS= 0.60933E-02 Markov E=    -121.765292379828     t=     1565.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25728 E=    -120.142885162064     steps=  102 RMS= 0.67235E-02 Markov E=    -121.764381550361     t=     1565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25729 E=    -121.850653250801     steps=   75 RMS= 0.79924E-02 Markov E=    -121.764381550361     t=     1565.1
guidesymopt> initial guidesym value for identity orientation=    -20.20618668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17294127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39336248     iterations=    10 aa     -1.10160        0.265686       -0.666000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42814205     iterations=     6 aa    -0.424961        -1.45493        -1.13083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93980399     iterations=     8 aa     -2.01523       -0.977575       -0.361934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72232144     iterations=     8 aa     0.493705         1.05809        -2.11981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16796956     iterations=     8 aa    -0.141609        -1.81331         1.56225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44204933     iterations=     8 aa    -0.320630        0.614629         2.17505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72232144     iterations=     9 aa     -1.07717       -0.118501         1.74596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16521419     iterations=    12 aa      2.60677        -1.13854        0.347212    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72232144     iterations=    25 aa     -1.07306       -0.872985         2.73174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72232144     iterations=    15 aa      2.25460       -0.452526        0.699543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37815645     iterations=     9 aa     0.315468        0.331377       -0.651933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42814205     iterations=    10 aa     -1.38252         1.12062        0.705414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30672673     iterations=    28 aa     -1.03280         1.10387         1.09854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93980399     iterations=    13 aa     0.250839        0.934646        0.975442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44204933     iterations=     6 aa     0.231211        0.514321        0.427461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14758395     iterations=     7 aa    -0.403531         1.91289        -1.23559    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93980399     iterations=    13 aa      2.32471        -1.77612         1.44690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86216825     iterations=    17 aa     -1.17288        0.387270        -2.14087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93980399     iterations=    18 aa      1.04057       -0.886920E-01    -1.59377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16521419     iterations=    16 aa    -0.342752        0.189784         1.23242    
guidesymopt> BEST orientation guidesym value     -21.17294127     for aa    -0.7837180542        -1.006561434        -2.591969770     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.8506533     RMS=    0.7992386831E-02
guidesymcheck> mean and sd:         0.4191609914        0.3252941723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4025805412        1.4025805412       -3.6471810556
guidesymcheck> mean and sd:         0.4378407952        0.3480447594 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25730 E=    -119.651435185670     steps=  158 RMS= 0.78316E-02 Markov E=    -121.850653250801     t=     1565.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25731 E=    -121.455333621768     steps=  128 RMS= 0.36858E-02 Markov E=    -121.850653250801     t=     1565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25732 E=    -121.952440032907     steps=   86 RMS= 0.63205E-02 Markov E=    -121.850653250801     t=     1565.4
guidesymopt> initial guidesym value for identity orientation=    -20.21185217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47704767    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95997889     iterations=    19 aa      2.36168       -0.250885        -1.05633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27577900     iterations=    16 aa     -1.57076        -1.44635         1.63608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70987498     iterations=    12 aa      2.08243         2.15990         1.21887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70987498     iterations=    17 aa      2.38175         1.54517         1.15706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47704767     iterations=     8 aa      1.96788         1.28104        0.186334    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10444045     iterations=    18 aa     -2.22935       -0.479085       -0.603549    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95997889     iterations=    13 aa     0.814724         2.01841        0.371352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27577900     iterations=    13 aa    -0.556061E-01     2.05319        -1.48233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33139185     iterations=     7 aa     0.390692        0.287021       -0.809240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37151931     iterations=     7 aa    -0.997333         1.16380         1.14446    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10444045     iterations=    21 aa     0.524633        0.776917        0.389391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44883290     iterations=    10 aa    -0.405894         1.96571       -0.744512    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10444045     iterations=     9 aa      1.07059       -0.384324        -2.02964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17384876     iterations=     9 aa      2.13303         1.50123       -0.215911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37151931     iterations=    16 aa      2.16914       -0.247795        -2.50264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70987498     iterations=    12 aa     0.458808E-01    0.846480        -1.37984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70987498     iterations=    14 aa      1.31468        -1.96670       -0.836037E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95997889     iterations=    10 aa    -0.591911E-01     2.27628        0.819921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37151931     iterations=    13 aa      2.00583        0.110681        -2.31623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95997889     iterations=    14 aa      1.24977         1.75531        0.100954    
guidesymopt> BEST orientation guidesym value     -21.10444045     for aa     0.5246328146        0.7769174691        0.3893905597     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9524400     RMS=    0.6320516260E-02
guidesymcheck> mean and sd:         0.4541990431        0.3803040793 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6471543590        1.6471543590       -3.7492746763
guidesymcheck> mean and sd:         0.4299285377        0.3603972540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9487568546        3.5959112137       -3.7492746763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25733 E=    -121.298994719050     steps=   66 RMS= 0.62282E-02 Markov E=    -121.952440032907     t=     1565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25734 E=    -121.504058181768     steps=   58 RMS= 0.78395E-02 Markov E=    -121.952440032907     t=     1565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25735 E=    -121.593083098724     steps=   75 RMS= 0.60402E-02 Markov E=    -121.952440032907     t=     1565.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25736 E=    -120.363842014741     steps=  100 RMS= 0.78767E-02 Markov E=    -121.952440032907     t=     1565.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25737 E=    -121.501696028595     steps=   62 RMS= 0.78722E-02 Markov E=    -121.952440032907     t=     1565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25738 E=    -119.907713206109     steps=   81 RMS= 0.68255E-02 Markov E=    -121.952440032907     t=     1565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25739 E=    -120.488278087973     steps=   91 RMS= 0.58977E-02 Markov E=    -121.952440032907     t=     1565.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25740 E=    -121.283444649932     steps=  116 RMS= 0.61659E-02 Markov E=    -121.952440032907     t=     1565.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25741 E=    -120.946601367909     steps=   75 RMS= 0.64273E-02 Markov E=    -121.952440032907     t=     1565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25742 E=    -120.507844357441     steps=   74 RMS= 0.64320E-02 Markov E=    -121.952440032907     t=     1565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25743 E=    -120.864433063544     steps=   66 RMS= 0.66219E-02 Markov E=    -121.952440032907     t=     1565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25744 E=    -121.280770700853     steps=  116 RMS= 0.77383E-02 Markov E=    -121.952440032907     t=     1566.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25745 E=    -121.378813653768     steps=   62 RMS= 0.67660E-02 Markov E=    -121.952440032907     t=     1566.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25746 E=    -120.449498447829     steps=  100 RMS= 0.79769E-02 Markov E=    -121.952440032907     t=     1566.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25747 E=    -121.313511786943     steps=   72 RMS= 0.73753E-02 Markov E=    -121.952440032907     t=     1566.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25748 E=    -120.743887513527     steps=   84 RMS= 0.77724E-02 Markov E=    -121.952440032907     t=     1566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25749 E=    -121.139285004520     steps=   63 RMS= 0.58040E-02 Markov E=    -121.952440032907     t=     1566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25750 E=    -119.966782308960     steps=   75 RMS= 0.71981E-02 Markov E=    -121.952440032907     t=     1566.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25751 E=    -121.952229758575     steps=   54 RMS= 0.70415E-02 Markov E=    -121.952440032907     t=     1566.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25752 E=    -120.126823338193     steps=  107 RMS= 0.76294E-02 Markov E=    -121.952229758575     t=     1566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25753 E=    -121.705553400380     steps=   76 RMS= 0.67431E-02 Markov E=    -121.952229758575     t=     1566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25754 E=    -121.546471467622     steps=   90 RMS= 0.77343E-02 Markov E=    -121.952229758575     t=     1566.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25755 E=    -119.988669004218     steps=   74 RMS= 0.66020E-02 Markov E=    -121.952229758575     t=     1566.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25756 E=    -120.999416505063     steps=  130 RMS= 0.78733E-02 Markov E=    -121.952229758575     t=     1566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25757 E=    -121.965609012136     steps=   78 RMS= 0.58260E-02 Markov E=    -121.952229758575     t=     1566.6
guidesymopt> initial guidesym value for identity orientation=    -20.32482289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17660489    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17660489     iterations=    12 aa     -1.01068         2.01305       -0.307691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06164852     iterations=    12 aa     0.397831        0.907498         1.06896    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70694293     iterations=    18 aa     -1.67582        -2.20961        -1.07687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85841087     iterations=    16 aa      2.30054        0.770739E-01   -0.900098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06164852     iterations=     9 aa    -0.458983        -2.30205        0.851686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11465046     iterations=    11 aa      1.22633       -0.903203        -1.00455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40992264     iterations=     8 aa      2.04987       -0.321355         1.25201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06164852     iterations=    14 aa      1.01574       -0.275022        -1.54659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19157879     iterations=    10 aa    -0.241995         1.72148       -0.450171    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17660489     iterations=    15 aa     -2.33640        -1.20744         1.23459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43494317     iterations=     8 aa     -1.81632        -2.49794        0.663251E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05320343     iterations=    26 aa     0.702090        0.584333       -0.903607E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25841150     iterations=    12 aa    -0.328032        -1.37692        -1.33791    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17660489     iterations=    14 aa     0.716073       -0.562363        0.289678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85841087     iterations=    12 aa     -1.03763       -0.208349        -1.17344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10679065     iterations=     8 aa      1.56656        0.598267        0.404015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06164852     iterations=     8 aa     0.571019        -2.48809         1.21651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39219612     iterations=    12 aa    -0.636189        0.540049         2.88064    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85841087     iterations=    12 aa     -1.57264         2.08519         1.38602    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17660489     iterations=     8 aa     0.669710       -0.613079        0.149158    
guidesymopt> BEST orientation guidesym value     -21.17660489     for aa     0.6697095177       -0.6130791772        0.1491579142     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9656090     RMS=    0.5825966347E-02
guidesymcheck> mean and sd:         0.4163010151        0.3162085619 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4152733145        0.3067253008 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25758 E=    -121.752676825488     steps=   79 RMS= 0.78623E-02 Markov E=    -121.965609012136     t=     1566.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25759 E=    -120.496027841571     steps=  101 RMS= 0.71930E-02 Markov E=    -121.965609012136     t=     1566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25760 E=    -120.838484355851     steps=  126 RMS= 0.54533E-02 Markov E=    -121.965609012136     t=     1566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25761 E=    -121.965513187294     steps=   62 RMS= 0.74692E-02 Markov E=    -121.965609012136     t=     1566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25762 E=    -121.116279777484     steps=   57 RMS= 0.53818E-02 Markov E=    -121.965513187294     t=     1566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25763 E=    -121.417561012830     steps=  131 RMS= 0.74643E-02 Markov E=    -121.965513187294     t=     1567.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25764 E=    -121.228163168817     steps=  115 RMS= 0.45692E-02 Markov E=    -121.965513187294     t=     1567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25765 E=    -120.398347480209     steps=   80 RMS= 0.75978E-02 Markov E=    -121.965513187294     t=     1567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25766 E=    -120.151473271834     steps=  100 RMS= 0.61061E-02 Markov E=    -121.965513187294     t=     1567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25767 E=    -118.973362665313     steps=  111 RMS= 0.58185E-02 Markov E=    -121.965513187294     t=     1567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25768 E=    -121.965349456167     steps=   48 RMS= 0.60500E-02 Markov E=    -121.965513187294     t=     1567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25769 E=    -121.120731392846     steps=  103 RMS= 0.70467E-02 Markov E=    -121.965349456167     t=     1567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25770 E=    -120.155254474023     steps=   70 RMS= 0.71349E-02 Markov E=    -121.965349456167     t=     1567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25771 E=    -120.723916977657     steps=   99 RMS= 0.69322E-02 Markov E=    -121.965349456167     t=     1567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25772 E=    -120.749770714213     steps=   87 RMS= 0.67204E-02 Markov E=    -121.965349456167     t=     1567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25773 E=    -121.965927977203     steps=   54 RMS= 0.62577E-02 Markov E=    -121.965349456167     t=     1567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25774 E=    -120.211886417619     steps=   96 RMS= 0.73135E-02 Markov E=    -121.965927977203     t=     1567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25775 E=    -120.095898952652     steps=   93 RMS= 0.77775E-02 Markov E=    -121.965927977203     t=     1567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25776 E=    -121.952607850057     steps=   72 RMS= 0.54449E-02 Markov E=    -121.965927977203     t=     1567.6
guidesymopt> initial guidesym value for identity orientation=    -20.21440833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52472377    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12946592     iterations=     7 aa     0.365961       -0.840256       -0.644516    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12931300     iterations=    16 aa     -2.16130       -0.669543       -0.502186    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12931300     iterations=    15 aa     -2.21865       -0.519030       -0.576405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52472377     iterations=    11 aa      2.15100        0.948710        0.245439E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52472377     iterations=    12 aa    -0.552651       -0.599325        0.824019    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12946592     iterations=    11 aa     0.732593       -0.530133        0.348969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75761364     iterations=    15 aa    -0.190529        0.771239       -0.847252    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12931300     iterations=    17 aa    -0.476242        -2.24681        0.648993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32457631     iterations=     9 aa     -2.29244        -2.10076        0.820271E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75761364     iterations=    11 aa      2.56808        0.634018        0.965861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35404132     iterations=     8 aa     -2.60314       -0.922506       -0.441200    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75761364     iterations=    18 aa    -0.901381       -0.801650         2.97744    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12946592     iterations=     8 aa    -0.971843         2.04494       -0.336872    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12931300     iterations=    14 aa    -0.229840        -2.31866        0.759869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30961220     iterations=     8 aa      2.23715        0.390559         1.61948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94442563     iterations=    15 aa    -0.397735       -0.921750        0.558417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14683829     iterations=     5 aa    -0.722913       -0.677040        -1.66089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16839949     iterations=     7 aa     0.240449E-01    0.378204       -0.944090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40493127     iterations=    10 aa     -1.37238        -1.27811        -1.20389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75761364     iterations=    10 aa      2.48445         1.19632         1.08439    
guidesymopt> BEST orientation guidesym value     -21.12946592     for aa     0.7325927476       -0.5301332888        0.3489692448     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9526079     RMS=    0.5444851039E-02
guidesymcheck> mean and sd:         0.4327833935        0.3681586448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7121794502        1.7121794502       -3.6281264142
guidesymcheck> mean and sd:         0.4281358858        0.3443482468 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25777 E=    -121.438361933559     steps=   66 RMS= 0.60892E-02 Markov E=    -121.952607850057     t=     1567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25778 E=    -121.600505210336     steps=   67 RMS= 0.61466E-02 Markov E=    -121.952607850057     t=     1567.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25779 E=    -119.936482556955     steps=  102 RMS= 0.67539E-02 Markov E=    -121.952607850057     t=     1567.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.1876420        -122.1298304    
 Qu      25780 E=    -122.187641980891     steps=   71 RMS= 0.57485E-02 Markov E=    -121.952607850057     t=     1567.9
guidesymopt> initial guidesym value for identity orientation=    -20.37425841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31371548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86996599     iterations=    16 aa    -0.385397        0.701546       -0.481903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40344526     iterations=     9 aa    -0.852476       -0.947617         1.19951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07496961     iterations=    17 aa      1.18410        -2.98396        -1.57976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88657683     iterations=    13 aa     0.661691         1.14018        -2.36779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43004765     iterations=    16 aa     -2.45498        -1.23974       -0.354518    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31371548     iterations=    29 aa      3.00393         1.12950        -1.34404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33153619     iterations=    11 aa    -0.590172E-02    -1.24389        0.375499    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31371548     iterations=    14 aa     0.207047       -0.875859        -1.01615    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31371548     iterations=    17 aa      1.15072         2.36207        -1.13308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16514608     iterations=    20 aa      3.41217         2.21140        0.530544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07496961     iterations=    14 aa     0.806605         2.00604        0.403053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16514608     iterations=    12 aa      1.14297        -2.23640         1.27651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16514608     iterations=    14 aa     -2.29163       -0.831338E-01   -0.873777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11117545     iterations=     7 aa    -0.806662        0.347377         2.53803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46713393     iterations=     8 aa     -2.73826        -1.32182       -0.474666E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07496961     iterations=    14 aa    -0.576096       -0.828279        0.219242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88657683     iterations=    11 aa     0.923273        -1.97610       -0.417218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16514608     iterations=     9 aa     -1.73379         2.36169        -1.55593    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31371548     iterations=    12 aa    -0.756363         2.19999       -0.457626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07496961     iterations=    10 aa     -1.18975        0.533244        -2.25752    
guidesymopt> BEST orientation guidesym value     -21.31371548     for aa     0.2070473980       -0.8758589324        -1.016153942     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1876420     RMS=    0.5748467013E-02
guidesymcheck> mean and sd:         0.4376704971        0.3719408513 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.5682782921        1.5682782921       -3.7402479170
       6        1.8682322858        1.8682322858       -3.6279264284
guidesymcheck> suggest replacing atom        6 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25781 E=     -120.0946457438 steps=   47 RMS= 0.72845E-02                               t=     1567.9
guidesymcheck> suggest replacing atom       59 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25782 E=     -121.4823700155 steps=   60 RMS= 0.56077E-02                               t=     1568.0
guidesymcheck> mean and sd:         0.4302011025        0.3315659215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25783 E=    -119.531486964726     steps=  179 RMS= 0.69359E-02 Markov E=    -122.187641980891     t=     1568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25784 E=    -122.187448975991     steps=   75 RMS= 0.65926E-02 Markov E=    -122.187641980891     t=     1568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25785 E=    -120.988609859971     steps=   98 RMS= 0.79292E-02 Markov E=    -122.187448975991     t=     1568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25786 E=    -120.981851356659     steps=   70 RMS= 0.60072E-02 Markov E=    -122.187448975991     t=     1568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -122.0474096        -122.0307541    
 Qu      25787 E=    -122.047409572557     steps=   64 RMS= 0.53836E-02 Markov E=    -122.187448975991     t=     1568.2
guidesymopt> initial guidesym value for identity orientation=    -20.25867668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29781778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39819184     iterations=     9 aa    -0.368485         2.60189        -1.18667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05834784     iterations=    14 aa     0.666812         2.06020        0.461169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32573854     iterations=    15 aa      2.69664       -0.913429       -0.734579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53266385     iterations=    10 aa     0.154779        -1.86166       -0.550605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53266385     iterations=    13 aa    -0.477077         1.22152       -0.178627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93338674     iterations=    14 aa     -1.45904        -1.39802        0.206383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08106452     iterations=    22 aa    -0.121053         1.11677         1.63427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08106452     iterations=     8 aa     0.601945        0.786879        0.254807    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93338674     iterations=     8 aa     0.944038        -1.39445        -2.66528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05834784     iterations=    17 aa     0.795270         2.00246        0.386297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16548819     iterations=     7 aa     -1.28653       -0.451036        0.884597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33737130     iterations=     9 aa      1.02368         1.15810        -1.22981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05834784     iterations=    25 aa      1.46838         1.54357       -0.623119E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78519967     iterations=    14 aa    -0.121068       -0.842539        0.883844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08106452     iterations=     8 aa    -0.690457         1.13010         2.39486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38722885     iterations=    11 aa     -1.44704        0.765016E-01     1.14296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05834784     iterations=    16 aa     0.387309        -1.13629         1.86456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05834784     iterations=    14 aa    -0.906819       -0.494408       -0.663789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24744037     iterations=     7 aa     -1.26718         1.25828         1.43590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24744037     iterations=     7 aa    -0.817094         1.46512         1.02682    
guidesymopt> BEST orientation guidesym value     -21.29781778     for aa    -0.7384861219       -0.9598850401        -2.610935156     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.0474096     RMS=    0.5383611223E-02
guidesymcheck> mean and sd:         0.4357813678        0.3684025736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8462298951        1.8462298951       -3.6338834383
guidesymcheck> mean and sd:         0.4347643208        0.3450903178 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25788 E=    -121.636348092376     steps=   63 RMS= 0.78202E-02 Markov E=    -122.047409572557     t=     1568.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25789 E=    -120.060095503277     steps=  112 RMS= 0.79130E-02 Markov E=    -122.047409572557     t=     1568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25790 E=    -121.403758239147     steps=   81 RMS= 0.63426E-02 Markov E=    -122.047409572557     t=     1568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25791 E=    -120.234844111825     steps=  123 RMS= 0.75321E-02 Markov E=    -122.047409572557     t=     1568.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25792 E=    -120.927456209590     steps=   83 RMS= 0.77378E-02 Markov E=    -122.047409572557     t=     1568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25793 E=    -120.254178007312     steps=   92 RMS= 0.79166E-02 Markov E=    -122.047409572557     t=     1568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25794 E=    -120.129219807644     steps=  197 RMS= 0.75763E-02 Markov E=    -122.047409572557     t=     1568.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25795 E=    -121.296095130362     steps=   99 RMS= 0.44456E-02 Markov E=    -122.047409572557     t=     1568.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25796 E=    -119.321385028229     steps=  148 RMS= 0.69658E-02 Markov E=    -122.047409572557     t=     1568.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25797 E=    -121.207846227473     steps=   55 RMS= 0.73295E-02 Markov E=    -122.047409572557     t=     1568.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25798 E=    -121.333279957577     steps=   79 RMS= 0.71107E-02 Markov E=    -122.047409572557     t=     1569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25799 E=    -121.495949811797     steps=  102 RMS= 0.65212E-02 Markov E=    -122.047409572557     t=     1569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25800 E=    -120.088986719338     steps=   71 RMS= 0.75005E-02 Markov E=    -122.047409572557     t=     1569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25801 E=    -119.639530917974     steps=   87 RMS= 0.67398E-02 Markov E=    -122.047409572557     t=     1569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25802 E=    -120.501295712842     steps=   83 RMS= 0.53206E-02 Markov E=    -122.047409572557     t=     1569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25803 E=    -122.045857910002     steps=   72 RMS= 0.69221E-02 Markov E=    -122.047409572557     t=     1569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25804 E=    -121.212898965055     steps=   72 RMS= 0.61494E-02 Markov E=    -122.045857910002     t=     1569.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25805 E=    -121.314814706418     steps=  110 RMS= 0.54673E-02 Markov E=    -122.045857910002     t=     1569.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25806 E=    -121.527636763249     steps=  124 RMS= 0.47245E-02 Markov E=    -122.045857910002     t=     1569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25807 E=    -121.299306875631     steps=   72 RMS= 0.75744E-02 Markov E=    -122.045857910002     t=     1569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25808 E=    -121.428392025913     steps=  192 RMS= 0.75228E-02 Markov E=    -122.045857910002     t=     1569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25809 E=    -119.873711436777     steps=   69 RMS= 0.74244E-02 Markov E=    -122.045857910002     t=     1569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25810 E=    -121.152310463316     steps=   81 RMS= 0.75178E-02 Markov E=    -122.045857910002     t=     1569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25811 E=    -119.729738405149     steps=  113 RMS= 0.74838E-02 Markov E=    -122.045857910002     t=     1569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25812 E=    -121.248236285724     steps=   86 RMS= 0.69511E-02 Markov E=    -122.045857910002     t=     1569.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25813 E=    -120.874384185034     steps=  130 RMS= 0.67902E-02 Markov E=    -122.045857910002     t=     1569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25814 E=    -119.429454545465     steps=  167 RMS= 0.60915E-02 Markov E=    -122.045857910002     t=     1569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25815 E=    -120.564441977521     steps=   86 RMS= 0.49803E-02 Markov E=    -122.045857910002     t=     1570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25816 E=    -121.637740103601     steps=   76 RMS= 0.72576E-02 Markov E=    -122.045857910002     t=     1570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25817 E=    -121.820375159654     steps=   71 RMS= 0.60259E-02 Markov E=    -122.045857910002     t=     1570.1
guidesymopt> initial guidesym value for identity orientation=    -20.31167531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40989082    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95619771     iterations=    12 aa      1.19943         1.75294        0.120289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30889629     iterations=    12 aa    -0.240589        0.449414       -0.493074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79584820     iterations=    25 aa    -0.354368        0.982484       -0.890671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31295432     iterations=     8 aa      1.11436        -1.05600         1.71763    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07509832     iterations=    21 aa      2.03107         1.97161        -1.35077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75528606     iterations=    21 aa    -0.171815        -2.44977       -0.785480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79584820     iterations=     8 aa     0.557532         1.18434        -2.27486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75528606     iterations=    12 aa     0.102132E-01    -2.43007       -0.720383    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07509832     iterations=     9 aa     -2.41171       -0.100149        0.863684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40989082     iterations=    10 aa     -1.19183        -2.86650        0.658358E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07509832     iterations=     7 aa    -0.983064         2.04989       -0.338550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06312953     iterations=    13 aa     -1.59198        -1.58387        0.939114E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06312953     iterations=    14 aa     0.942244        0.103915        -1.08872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79584820     iterations=    12 aa     0.582185         1.18339        -2.30365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35295730     iterations=    12 aa      2.21445        -1.07600       -0.854860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70869928     iterations=    10 aa     0.546548       -0.926393         2.29908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34721453     iterations=     6 aa     0.869510       -0.739562E-01    0.126044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79584820     iterations=    14 aa     0.528338         1.18510        -2.24027    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07509832     iterations=    13 aa     0.847749       -0.345861        0.780427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95619771     iterations=    14 aa      1.12947         1.80142        0.167680    
guidesymopt> BEST orientation guidesym value     -21.07509832     for aa    -0.9830643835         2.049892086       -0.3385497259     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8203752     RMS=    0.6025867390E-02
guidesymcheck> mean and sd:         0.4380321991        0.3217932258 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4654957657        0.4060637523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.2721269903        2.7576395166       -2.8329573123
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25818 E=    -120.961711614489     steps=   64 RMS= 0.69295E-02 Markov E=    -121.820375159654     t=     1570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25819 E=    -121.639537073858     steps=   55 RMS= 0.75400E-02 Markov E=    -121.820375159654     t=     1570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25820 E=    -121.816959998603     steps=   75 RMS= 0.59823E-02 Markov E=    -121.820375159654     t=     1570.2
guidesymopt> initial guidesym value for identity orientation=    -20.24949556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35376346    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97189410     iterations=    14 aa      1.63659         1.35906       -0.211827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48142426     iterations=    15 aa      1.95911       -0.116369       -0.291981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74790852     iterations=    10 aa     -1.00338        0.213928E-02     1.50020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13075972     iterations=     6 aa      2.17067        -1.21798       -0.200792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80939644     iterations=    14 aa    -0.927559         1.38076         2.56478    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10383782     iterations=    10 aa     -1.59122         1.60177        0.918241E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10383782     iterations=    16 aa    -0.817743         2.14426       -0.431948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23320730     iterations=     8 aa     -1.32901         1.26192         1.44131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97002551     iterations=    17 aa     -2.17367         1.48659        -1.24040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97189410     iterations=     9 aa     -1.03150       -0.308790        -1.05427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97189410     iterations=    15 aa     0.838975        -1.09082         2.39866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41990542     iterations=     8 aa    -0.128792         1.37721       -0.682421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97189410     iterations=    10 aa    -0.347999       -0.982322        0.652815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22638931     iterations=    11 aa    -0.358461        0.114462        -1.23921    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10383782     iterations=    11 aa     -2.42034       -0.154167        0.870238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36342942     iterations=    11 aa     0.638927         2.77554       -0.584141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74790852     iterations=    20 aa    -0.879272        0.317148        0.867856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27555299     iterations=    20 aa     -1.81577        -2.12923        0.564502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31299674     iterations=    19 aa      1.60275         1.13738        -1.00305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97002551     iterations=    10 aa     0.402669        0.842529        0.779151    
guidesymopt> BEST orientation guidesym value     -21.10383782     for aa    -0.8177431906         2.144261912       -0.4319484841     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8169600     RMS=    0.5982330803E-02
guidesymcheck> mean and sd:         0.4360124488        0.3315983159 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4640323524        0.4184581835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.1849981018        2.6399595041       -2.8296071938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25821 E=    -120.396057845238     steps=   93 RMS= 0.43296E-02 Markov E=    -121.816959998603     t=     1570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25822 E=    -121.616460728401     steps=   56 RMS= 0.70163E-02 Markov E=    -121.816959998603     t=     1570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25823 E=    -120.928047614788     steps=   99 RMS= 0.62038E-02 Markov E=    -121.816959998603     t=     1570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25824 E=    -121.817948177843     steps=   76 RMS= 0.53226E-02 Markov E=    -121.816959998603     t=     1570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25825 E=    -120.805281999917     steps=   62 RMS= 0.54269E-02 Markov E=    -121.817948177843     t=     1570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25826 E=    -120.591460501614     steps=   74 RMS= 0.79801E-02 Markov E=    -121.817948177843     t=     1570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25827 E=    -120.666283919755     steps=   85 RMS= 0.72072E-02 Markov E=    -121.817948177843     t=     1570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25828 E=    -121.586169805417     steps=   56 RMS= 0.63093E-02 Markov E=    -121.817948177843     t=     1570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25829 E=    -119.617782097176     steps=  101 RMS= 0.73075E-02 Markov E=    -121.817948177843     t=     1570.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25830 E=    -121.816133070940     steps=   67 RMS= 0.79248E-02 Markov E=    -121.817948177843     t=     1570.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25831 E=    -121.638663040501     steps=   83 RMS= 0.71894E-02 Markov E=    -121.816133070940     t=     1570.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25832 E=    -120.926211030099     steps=  110 RMS= 0.75875E-02 Markov E=    -121.816133070940     t=     1570.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25833 E=    -119.647382000816     steps=   99 RMS= 0.78526E-02 Markov E=    -121.816133070940     t=     1570.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25834 E=    -121.765787760020     steps=   64 RMS= 0.74554E-02 Markov E=    -121.816133070940     t=     1570.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25835 E=    -121.197934508320     steps=  104 RMS= 0.71467E-02 Markov E=    -121.816133070940     t=     1571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25836 E=    -120.444521786591     steps=   90 RMS= 0.76977E-02 Markov E=    -121.816133070940     t=     1571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25837 E=    -121.750661427981     steps=   60 RMS= 0.72797E-02 Markov E=    -121.816133070940     t=     1571.1
guidesymopt> initial guidesym value for identity orientation=    -20.19001558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03353871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97771293     iterations=    20 aa      1.00064       -0.178887        -1.45588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48557774     iterations=    14 aa     0.319019         2.32942         1.52057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97771293     iterations=    11 aa     -1.81166        -1.28538        0.518703E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21862729     iterations=     9 aa     -2.09756        0.222175        -2.18119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52110765     iterations=    22 aa    -0.865510        0.191902        -1.07450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86774897     iterations=    21 aa     0.330146         1.02452        0.895646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82407539     iterations=     7 aa      1.14168        -1.87501       -0.293038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22736744     iterations=    11 aa     -1.06322        -1.33103        -1.67888    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03353871     iterations=    11 aa    -0.512499       -0.877049        0.339492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86774897     iterations=     9 aa     0.897654E-01     1.12182         1.31070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95823645     iterations=    18 aa     -1.43430         1.79045       -0.108448    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03353871     iterations=    15 aa     -1.06693       -0.196633        -1.22398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97771293     iterations=    16 aa     -2.26620       -0.241219       -0.547768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21862729     iterations=    10 aa    -0.553556        -1.43915       -0.297380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82407539     iterations=     9 aa      2.20657         1.37611         1.31473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27682799     iterations=    15 aa     -1.87905         2.38280        0.877928E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29369836     iterations=     8 aa      2.78409        0.780477        0.564185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97771293     iterations=    10 aa     0.154888         1.00914         1.48653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82407539     iterations=    16 aa     -1.46851        -2.20515        -1.36004    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03353871     iterations=    17 aa     -1.74059         1.98472         1.44649    
guidesymopt> BEST orientation guidesym value     -21.03353871     for aa     -1.066927687       -0.1966331886        -1.223982338     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7506614     RMS=    0.7279728553E-02
guidesymcheck> mean and sd:         0.5002603971        0.4771911640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        3.0037090103        3.0037090103       -3.3428759149
guidesymcheck> mean and sd:         0.4601978234        0.3459652678 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5431293809        2.0333490021       -3.5331447763
       6        1.5464607892        3.2378555559       -3.6563606366
guidesymcheck> suggest replacing atom        6 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25838 E=     -121.0472665129 steps=   48 RMS= 0.69969E-02                               t=     1571.2
guidesymcheck> suggest replacing atom       28 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25839 E=     -120.6271434282 steps=   62 RMS= 0.69926E-02                               t=     1571.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25840 E=    -119.118307991147     steps=   84 RMS= 0.75148E-02 Markov E=    -121.750661427981     t=     1571.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25841 E=    -120.741937428306     steps=   59 RMS= 0.64348E-02 Markov E=    -121.750661427981     t=     1571.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25842 E=    -120.686977744392     steps=   77 RMS= 0.73789E-02 Markov E=    -121.750661427981     t=     1571.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25843 E=    -119.805010414303     steps=   82 RMS= 0.55982E-02 Markov E=    -121.750661427981     t=     1571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25844 E=    -120.118156235670     steps=   99 RMS= 0.78761E-02 Markov E=    -121.750661427981     t=     1571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25845 E=    -121.751491731322     steps=   67 RMS= 0.45007E-02 Markov E=    -121.750661427981     t=     1571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25846 E=    -120.653157795980     steps=  130 RMS= 0.78281E-02 Markov E=    -121.751491731322     t=     1571.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25847 E=    -120.517813154780     steps=   94 RMS= 0.48541E-02 Markov E=    -121.751491731322     t=     1571.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25848 E=    -119.748211713397     steps=   93 RMS= 0.78341E-02 Markov E=    -121.751491731322     t=     1571.6
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25849 E=    -121.192004937277     steps=   86 RMS= 0.73337E-02 Markov E=    -121.751491731322     t=     1571.7
guidesymopt> initial guidesym value for identity orientation=    -19.98900335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38713865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18049155     iterations=    10 aa    -0.830296         1.86221        -1.60759    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79152031     iterations=     8 aa     0.954908        0.232512       -0.846236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19496399     iterations=    15 aa     -1.85378       -0.919152        0.431831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78262131     iterations=     8 aa     0.415476        -1.19953         1.87324    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62180756     iterations=     7 aa     0.798053         2.20043        0.381248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18593142     iterations=    10 aa     0.220869        -1.27513        0.771646    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79152031     iterations=    22 aa    -0.897869         1.10626         2.76747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62180756     iterations=    10 aa      2.20443        -1.79534        -1.25473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58233662     iterations=    14 aa      1.65983        -1.26413        -1.09073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07668906     iterations=    11 aa    -0.983841        -1.13843         1.75490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64897119     iterations=    12 aa     0.249850       -0.804930       -0.971850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64897119     iterations=     8 aa     -2.42211        -1.01995         1.02651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78262131     iterations=    15 aa     0.538695        -1.19534         2.02561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34195307     iterations=    10 aa      1.31145       -0.270773        0.679135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68807125     iterations=    18 aa     -1.71689        -2.13146        -1.31579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88484007     iterations=     9 aa     0.175380E-01    0.621986        0.139360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68807125     iterations=    16 aa     0.786425         1.00222        -2.60736    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79152031     iterations=    30 aa     -2.17121       -0.540582       -0.505149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35378765     iterations=     8 aa     0.294372        -3.22142       -0.719175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78262131     iterations=    12 aa     -1.09061       -0.279622        -1.07691    
guidesymopt> BEST orientation guidesym value     -20.79152031     for aa    -0.8978693920         1.106256622         2.767474596     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1920049     RMS=    0.7333711160E-02
guidesymcheck> mean and sd:         0.5026539650        0.4590860931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.6501896902        2.6501896902       -3.7673032648
guidesymcheck> mean and sd:         0.4581656543        0.3379382792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6748084449        2.2218447829       -2.9882608013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25850 E=    -121.024785336216     steps=   77 RMS= 0.48875E-02 Markov E=    -121.192004937277     t=     1571.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25851 E=    -120.535146823954     steps=  123 RMS= 0.48195E-02 Markov E=    -121.192004937277     t=     1571.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25852 E=    -122.047845142283     steps=   88 RMS= 0.75472E-02 Markov E=    -121.192004937277     t=     1571.9
guidesymopt> initial guidesym value for identity orientation=    -20.13028262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94951010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08429394     iterations=    12 aa     0.970626        0.142753       -0.994255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70678093     iterations=    10 aa    -0.569201        0.611141       -0.836019E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44727144     iterations=     9 aa    -0.943157       -0.878562        0.993418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26638488     iterations=    22 aa     -2.89965       -0.799175       -0.178762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28210646     iterations=     7 aa      1.48019        -1.08461         1.71360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77541270     iterations=    25 aa     0.292276       -0.812476       -0.846720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30962037     iterations=    11 aa    -0.459271       -0.192880        0.125835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33972651     iterations=     7 aa     -1.57237         2.17847       -0.105114    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08429394     iterations=    17 aa    -0.400777         1.12942         2.22913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70678093     iterations=    11 aa      1.88251        -1.34228        0.160421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94951010     iterations=    10 aa    -0.711681       -0.771063       -0.570392E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17263068     iterations=    15 aa      1.73253       -0.806063       -0.612078E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27975661     iterations=    14 aa     0.191114       -0.300514        -2.66696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70678093     iterations=     9 aa     0.159194        -2.41827       -0.715633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22009263     iterations=     8 aa    -0.808169       -0.941280        -1.10041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30962037     iterations=     8 aa     0.103728E-01   -0.652979         2.44102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70678093     iterations=    14 aa     0.251284        0.967590        -1.95337    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31498803     iterations=    13 aa      1.46333        -1.10394        0.608308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77541270     iterations=    24 aa     0.742218         1.31703         3.28808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44727144     iterations=     8 aa    -0.398132        -1.43441         1.90652    
guidesymopt> BEST orientation guidesym value     -21.08429394     for aa    -0.4007765594         1.129423478         2.229126748     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0478451     RMS=    0.7547151333E-02
guidesymcheck> mean and sd:         0.5055596415        0.4766780486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.6561196256        2.6561196256       -3.7814829174
guidesymcheck> mean and sd:         0.4450292057        0.3576440616 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5545833538        1.9545138697       -3.5287622436
      18        1.8521608706        3.5413005772       -3.6911290055
guidesymcheck> suggest replacing atom       18 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25853 E=     -121.2308523013 steps=   73 RMS= 0.76035E-02                               t=     1572.0
guidesymcheck> suggest replacing atom       24 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25854 E=     -121.8950798492 steps=   66 RMS= 0.38365E-02                               t=     1572.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25855 E=    -121.895197589600     steps=   71 RMS= 0.30118E-02 Markov E=    -122.047845142283     t=     1572.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25856 E=    -121.966707294183     steps=   83 RMS= 0.60984E-02 Markov E=    -122.047845142283     t=     1572.1
guidesymopt> initial guidesym value for identity orientation=    -20.13120818    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53185324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54738620     iterations=    14 aa     0.383952         1.14608        -1.96786    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56468135     iterations=    17 aa      1.48675        -1.77901       -0.478872E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29027648     iterations=    17 aa     0.870151         1.65903         1.45740    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56468135     iterations=    13 aa      2.49459        0.239244        0.872806    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22953844     iterations=    10 aa     0.896198       -0.544716        -2.29900    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22953844     iterations=    18 aa     -2.43714        0.690996       -0.897109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33713110     iterations=     9 aa      2.60609        0.909545E-01   -0.142057    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22953844     iterations=     9 aa     -1.74231         2.34623        -1.25715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93063083     iterations=     7 aa    -0.442740E-01    -1.54267       -0.556446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71674604     iterations=    17 aa     0.801482       -0.331366        0.769185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16645252     iterations=    14 aa     0.240969        -1.18823        0.576163    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22953844     iterations=    21 aa      2.01588        -2.13415         1.26155    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22953844     iterations=    15 aa     0.808792        0.217188       -0.804589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16645252     iterations=    11 aa    -0.355889        -1.14420       -0.304010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19144385     iterations=     9 aa    -0.471432        0.191688        0.898079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77456895     iterations=     7 aa      2.29969       -0.377082        -1.08166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56468135     iterations=     9 aa    -0.889032E-01    0.875597        -1.20700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33713110     iterations=    12 aa     0.669039        -2.95799       -0.840679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29027648     iterations=     9 aa     -1.13408        -1.13144         1.08856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71674604     iterations=    23 aa     -2.37183        -1.22122         1.14714    
guidesymopt> BEST orientation guidesym value     -21.22953844     for aa     0.8961976716       -0.5447159055        -2.298996880     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.9667073     RMS=    0.6098409966E-02
guidesymcheck> mean and sd:         0.4397653920        0.4391542473 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.7994346723        1.7994346723       -3.5656368530
      28        2.4062580352        2.4062580352       -3.5394583654
guidesymcheck> suggest replacing atom       28 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25857 E=     -120.8006867403 steps=   82 RMS= 0.62671E-02                               t=     1572.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25858 E=     -121.3138483749 steps=   67 RMS= 0.71530E-02                               t=     1572.2
guidesymcheck> mean and sd:         0.4284159472        0.4889356721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3794026720        5.7856607072       -3.4833155330
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25859 E=    -121.583455955885     steps=   70 RMS= 0.79986E-02 Markov E=    -121.966707294183     t=     1572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25860 E=    -121.967022162946     steps=   58 RMS= 0.61373E-02 Markov E=    -121.966707294183     t=     1572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25861 E=    -120.013155077394     steps=   68 RMS= 0.75613E-02 Markov E=    -121.967022162946     t=     1572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25862 E=    -122.046764615590     steps=   96 RMS= 0.69665E-02 Markov E=    -121.967022162946     t=     1572.4
guidesymopt> initial guidesym value for identity orientation=    -20.30929360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37002179    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81191497     iterations=    16 aa      2.21024        -1.27831        -1.43991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37329067     iterations=    14 aa    -0.325554         2.11451        -1.65301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75211698     iterations=     9 aa      1.84126        -1.73480        -1.57800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41937693     iterations=     8 aa    -0.946303         1.51732        -1.73357    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92412805     iterations=    14 aa     0.562300         2.44147       -0.921326    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92412805     iterations=    10 aa     -1.53630         1.71004       -0.389199E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92412805     iterations=    12 aa     0.172219       -0.865974        -1.01168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75211698     iterations=    10 aa      1.48243        -2.31108        -1.72448    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35606709     iterations=    21 aa     0.830842       -0.966782        -2.61518    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92412805     iterations=     8 aa      1.04330         2.37763        -1.06197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81191497     iterations=     9 aa     0.398661        -1.18531         1.89176    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35606709     iterations=    10 aa     0.697145        0.572596        0.198872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43645869     iterations=    19 aa    -0.502189       -0.802510         1.45049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67346087     iterations=    23 aa     -2.96133         1.11271         1.30567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81191497     iterations=    11 aa     -1.03748       -0.338044       -0.939698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92412805     iterations=    13 aa     -1.67430         1.57718        0.819363E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22966830     iterations=    15 aa    -0.242613         2.29898        0.382494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08868948     iterations=    13 aa      1.56033         1.42215        -2.14663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13222249     iterations=    10 aa     -1.41415       -0.447564        0.800089    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35606709     iterations=     8 aa    -0.740020         1.14360         2.81788    
guidesymopt> BEST orientation guidesym value     -21.35606709     for aa     0.6971453734        0.5725962188        0.1988715716     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.0467646     RMS=    0.6966529670E-02
guidesymcheck> mean and sd:         0.4866773274        0.5594934128 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.7057972717        2.7057972717       -3.5420730570
      64        2.8329342912        2.8329342912       -3.7852267459
guidesymcheck> suggest replacing atom       64 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25863 E=     -120.7292839245 steps=   63 RMS= 0.60022E-02                               t=     1572.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25864 E=     -121.6427783965 steps=   53 RMS= 0.78798E-02                               t=     1572.5
guidesymcheck> mean and sd:         0.4657010316        0.4837939777 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.9528430387        3.2785867233       -3.5421347153
      28        2.5552363748        5.2610336465       -2.0836545160
guidesymcheck> suggest replacing atom       28 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25865 E=     -121.4645128850 steps=   81 RMS= 0.62781E-02                               t=     1572.5
guidesymcheck> suggest replacing atom       18 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25866 E=     -120.5576342566 steps=   66 RMS= 0.57573E-02                               t=     1572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25867 E=    -119.878851001197     steps=   91 RMS= 0.77774E-02 Markov E=    -122.046764615590     t=     1572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25868 E=    -121.052594658929     steps=   66 RMS= 0.61160E-02 Markov E=    -122.046764615590     t=     1572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25869 E=    -121.266831480408     steps=   81 RMS= 0.72702E-02 Markov E=    -122.046764615590     t=     1572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25870 E=    -120.175508668120     steps=  112 RMS= 0.78888E-02 Markov E=    -122.046764615590     t=     1572.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25871 E=    -122.047303959258     steps=   83 RMS= 0.72146E-02 Markov E=    -122.046764615590     t=     1572.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25872 E=    -121.956784136707     steps=   76 RMS= 0.73505E-02 Markov E=    -122.047303959258     t=     1572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25873 E=    -121.473777974705     steps=   80 RMS= 0.78014E-02 Markov E=    -122.047303959258     t=     1572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25874 E=    -121.364370565057     steps=   70 RMS= 0.60851E-02 Markov E=    -122.047303959258     t=     1573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25875 E=    -120.695846111950     steps=   93 RMS= 0.63370E-02 Markov E=    -122.047303959258     t=     1573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25876 E=    -121.121363843756     steps=   90 RMS= 0.42885E-02 Markov E=    -122.047303959258     t=     1573.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25877 E=    -121.412486845322     steps=  157 RMS= 0.68994E-02 Markov E=    -122.047303959258     t=     1573.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25878 E=    -119.126694229839     steps=  163 RMS= 0.77045E-02 Markov E=    -122.047303959258     t=     1573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25879 E=    -120.794870063544     steps=   74 RMS= 0.62136E-02 Markov E=    -122.047303959258     t=     1573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25880 E=    -122.048138034033     steps=  141 RMS= 0.64258E-02 Markov E=    -122.047303959258     t=     1573.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25881 E=    -121.491507231490     steps=   61 RMS= 0.75356E-02 Markov E=    -122.048138034033     t=     1573.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25882 E=    -120.885934104940     steps=   87 RMS= 0.67658E-02 Markov E=    -122.048138034033     t=     1573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25883 E=    -122.049133359354     steps=   57 RMS= 0.76649E-02 Markov E=    -122.048138034033     t=     1573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25884 E=    -121.761752812347     steps=   94 RMS= 0.78418E-02 Markov E=    -122.049133359354     t=     1573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25885 E=    -122.048144031608     steps=   67 RMS= 0.62057E-02 Markov E=    -122.049133359354     t=     1573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.9855695        -121.9671433    
 Qu      25886 E=    -121.985569499735     steps=   64 RMS= 0.61312E-02 Markov E=    -122.048144031608     t=     1573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25887 E=    -121.640139758641     steps=   63 RMS= 0.78913E-02 Markov E=    -122.048144031608     t=     1573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25888 E=    -121.823386161136     steps=   97 RMS= 0.45035E-02 Markov E=    -122.048144031608     t=     1573.7
guidesymopt> initial guidesym value for identity orientation=    -20.19645156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25451487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43826269     iterations=     7 aa    -0.573714        -1.70493         1.79711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37235120     iterations=    10 aa     0.454839         1.26574       -0.957679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47968471     iterations=    15 aa     -1.02509       -0.505099        -1.00334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71046148     iterations=    12 aa    -0.739869        0.699285        0.132194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69115418     iterations=    17 aa     -1.44687         1.66482        0.359081E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79511516     iterations=    13 aa     -2.05122         1.90646         1.52776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08685525     iterations=     8 aa     0.685280E-01    -2.88708       -0.184618    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25451487     iterations=    14 aa     -1.90148        -1.38466       -0.129446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51243789     iterations=     9 aa     -1.40833         1.38033       -0.153835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60816735     iterations=    15 aa      1.77853        -1.50877        -1.18496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68063662     iterations=    14 aa     0.373069E-02    0.865880        -1.43269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60816735     iterations=     9 aa      1.01806         1.96205        0.900577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71046148     iterations=    12 aa      2.22547         1.30202         1.40541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43826269     iterations=     9 aa      1.59448        0.484848        0.315661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51243789     iterations=     9 aa      1.06219         1.37689         2.61756    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25451487     iterations=    15 aa      2.30525        -1.89903         1.24154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69115418     iterations=    17 aa    -0.215404         2.27390       -0.641287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51243789     iterations=     8 aa     -1.16112         1.61386       -0.377014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40222282     iterations=     6 aa     -2.57347        0.734316       -0.162418E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43826269     iterations=    10 aa     -1.47024       -0.210316        0.887991E-01
guidesymopt> BEST orientation guidesym value     -21.25451487     for aa    -0.6655790971        0.9114563082         2.672445659     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8233862     RMS=    0.4503495681E-02
guidesymcheck> mean and sd:         0.4411068563        0.4907764837 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.9453190339        1.9453190339       -3.6627614158
      28        2.9748814304        2.9748814304       -3.7297247752
guidesymcheck> suggest replacing atom       28 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25889 E=     -120.7217626281 steps=   68 RMS= 0.54767E-02                               t=     1573.8
guidesymcheck> suggest replacing atom       18 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25890 E=     -120.2543583861 steps=   71 RMS= 0.65463E-02                               t=     1573.9
guidesymcheck> mean and sd:         0.4367234418        0.4410296086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3997028600        3.2217892079       -3.5441206797
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25891 E=    -119.384568334774     steps=  120 RMS= 0.67637E-02 Markov E=    -121.823386161136     t=     1573.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25892 E=    -121.512713583780     steps=   95 RMS= 0.64389E-02 Markov E=    -121.823386161136     t=     1574.0
guidesymopt> initial guidesym value for identity orientation=    -20.20492555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35085418    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73098052     iterations=    12 aa    -0.967410       -0.417477       -0.657556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73098052     iterations=    12 aa      2.27816       -0.691528        -1.18154    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.35085418     iterations=    17 aa     0.810417       -0.848130        -2.87702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25785435     iterations=    15 aa     -2.24825         2.45849        0.772066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40475368     iterations=     7 aa     0.573494        -1.95303       -0.127656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49326068     iterations=    16 aa    -0.921071        -2.44518        -1.02906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46876123     iterations=     9 aa    -0.968627E-01     1.38861       -0.143727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73098052     iterations=    13 aa      2.16711        0.350088       -0.713048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62835496     iterations=    14 aa      2.29907         1.67811        -1.46307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62835496     iterations=     8 aa      1.16026         2.23281        -1.19535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62835496     iterations=    12 aa     -2.29780        0.303084        0.809285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73098052     iterations=    11 aa     -1.42446         2.15620         1.44154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62835496     iterations=    13 aa     0.267128       -0.940525       -0.770552    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35085418     iterations=    23 aa     -2.33556         1.41055        -1.06791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56945166     iterations=     7 aa     -1.07082        0.579166        -1.41590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24496168     iterations=     8 aa     0.156670       -0.543166        -1.68665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62835496     iterations=    11 aa     0.366643       -0.892896       -0.562930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56945166     iterations=     8 aa      1.69576        -1.55895        -1.22594    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62835496     iterations=     8 aa      1.64427         2.06468        -1.33143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67116097     iterations=     9 aa     0.187718         1.18245        -1.67700    
guidesymopt> BEST orientation guidesym value     -21.35085418     for aa     0.8703891553       -0.1175503731        -1.658048672     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5127136     RMS=    0.6438913802E-02
guidesymcheck> mean and sd:         0.4295599227        0.4918214642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.8654959616        2.8654959616       -3.7588123383
guidesymcheck> mean and sd:         0.4519872864        0.6062820737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        4.2391914271        7.1046873887       -3.7588123383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25893 E=    -120.784925583736     steps=   79 RMS= 0.74847E-02 Markov E=    -121.512713583780     t=     1574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25894 E=    -119.334009683793     steps=  133 RMS= 0.53495E-02 Markov E=    -121.512713583780     t=     1574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25895 E=    -121.251370823394     steps=  103 RMS= 0.77588E-02 Markov E=    -121.512713583780     t=     1574.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25896 E=    -121.127514710929     steps=   73 RMS= 0.77361E-02 Markov E=    -121.512713583780     t=     1574.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25897 E=    -121.512743602104     steps=   57 RMS= 0.57673E-02 Markov E=    -121.512713583780     t=     1574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25898 E=    -120.530233963474     steps=   63 RMS= 0.66996E-02 Markov E=    -121.512743602104     t=     1574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25899 E=    -119.591422168232     steps=   60 RMS= 0.65984E-02 Markov E=    -121.512743602104     t=     1574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25900 E=    -120.022505418746     steps=  101 RMS= 0.68814E-02 Markov E=    -121.512743602104     t=     1574.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25901 E=    -120.819245888752     steps=   93 RMS= 0.69337E-02 Markov E=    -121.512743602104     t=     1574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25902 E=    -121.512538340731     steps=   91 RMS= 0.70958E-02 Markov E=    -121.512743602104     t=     1574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25903 E=    -119.680657393389     steps=   66 RMS= 0.63705E-02 Markov E=    -121.512538340731     t=     1574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25904 E=    -120.245037003403     steps=   85 RMS= 0.69683E-02 Markov E=    -121.512538340731     t=     1574.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25905 E=    -121.503818789248     steps=   74 RMS= 0.68349E-02 Markov E=    -121.512538340731     t=     1574.6
guidesymopt> initial guidesym value for identity orientation=    -20.15097645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40689227    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.40689227     iterations=     7 aa    -0.828012        -2.21445        0.413571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75582475     iterations=     8 aa     -2.16338        -2.05457         1.41808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85112478     iterations=    11 aa     -1.19932       -0.172038         1.69503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31275290     iterations=     6 aa      1.09905         1.15234       -0.892422    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40689227     iterations=    10 aa     -2.37396         1.28594        -1.12050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26519478     iterations=    11 aa      2.29239        0.235694E-01     1.84249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87595729     iterations=     8 aa    -0.814491        0.994952        -2.09018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87595729     iterations=    10 aa    -0.827666E-01    -1.30727         2.16868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31275290     iterations=    10 aa     -1.60681       -0.824263        -1.34811    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40689227     iterations=    16 aa     -1.83629        -1.43478       -0.132862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75582475     iterations=    22 aa     0.208471       -0.894047       -0.639830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75582475     iterations=    13 aa      1.00688       -0.135375         1.59747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85112478     iterations=    10 aa     -1.20248       -0.767974         2.41039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31275290     iterations=     9 aa      1.92270        0.158585        -1.94394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87595729     iterations=    13 aa    -0.398243        -1.11758         1.68993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31275290     iterations=    14 aa    -0.263773        -1.59674        0.526192E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75582475     iterations=    14 aa     0.813865       -0.460257        0.898052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17165233     iterations=     7 aa      2.25943        -1.28417        0.255839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22865021     iterations=     9 aa     -2.14167       -0.140335E-01     1.01572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85112478     iterations=    12 aa      1.66334         2.37341         1.65077    
guidesymopt> BEST orientation guidesym value     -21.40689227     for aa     -2.479455467        0.7411023044       -0.9884517496     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5038188     RMS=    0.6834873891E-02
guidesymcheck> mean and sd:         0.3464609717        0.2508219235 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.1312740471        1.1312740471       -3.7219333637
      32        1.2794131053        1.2794131053       -3.6563782079
guidesymcheck> suggest replacing atom       32 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25906 E=     -121.6057031285 steps=   57 RMS= 0.76833E-02                               t=     1574.7
guidesymcheck> suggest replacing atom       18 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25907 E=     -120.1028871581 steps=   87 RMS= 0.65338E-02                               t=     1574.8
guidesymcheck> mean and sd:         0.4001815137        0.3262628643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6229710214        2.7542450685       -1.8743764919
guidesymcheck> new minimum improves the energy from     -121.5038188     to     -121.6057031    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25908 E=    -120.590706554182     steps=  109 RMS= 0.70451E-02 Markov E=    -121.605703128535     t=     1574.8
guidesymopt> initial guidesym value for identity orientation=    -20.18052525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26559280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82361912     iterations=     9 aa     -1.21447       -0.277827         1.84846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30620803     iterations=     9 aa      1.09329        -1.43088        -1.45998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62267902     iterations=     8 aa      1.10565        0.319302         2.36866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14677191     iterations=     8 aa      2.67137        0.386178       -0.113972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62113277     iterations=    10 aa     0.717453E-01    -1.04560       -0.853797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82361912     iterations=    21 aa    -0.390923        -2.26288        -1.06801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61085898     iterations=    10 aa      1.11695       -0.717432E-01    -2.49792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61085898     iterations=    12 aa      3.16008        0.233398         1.29705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17230728     iterations=    13 aa     -1.17635         2.08873        -1.40881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82361912     iterations=    12 aa    -0.178079E-01    -2.22865       -0.897375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62113277     iterations=     9 aa      2.59468         1.17235        -1.56912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62267902     iterations=    13 aa    -0.977891         2.04984       -0.123849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82361912     iterations=    18 aa    -0.336613        -2.26092        -1.04438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21054355     iterations=     6 aa    -0.812714        -2.96503        0.300902E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62267902     iterations=    12 aa      2.70632         1.20382        -1.36839    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26559280     iterations=     7 aa     0.189453E-01    -2.44821        0.739323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62267902     iterations=    13 aa     -2.50432       -0.295620E-01    0.996419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21054355     iterations=    13 aa      3.13485        0.463844        0.962452E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86029579     iterations=    18 aa     -2.29457         1.87884         1.53255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24876916     iterations=    11 aa     0.486597       -0.163146        0.223864    
guidesymopt> BEST orientation guidesym value     -21.26559280     for aa     0.1894526686E-01    -2.448206728        0.7393227389     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6057031     RMS=    0.7045120254E-02
guidesymcheck> mean and sd:         0.3949672065        0.4016792222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.5619007912        2.5619007912       -3.4252761265
guidesymcheck> mean and sd:         0.4201781737        0.3741316655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5635097554        4.1254105466       -3.4252761265
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25909 E=    -120.516971442260     steps=  113 RMS= 0.71203E-02 Markov E=    -121.605703128535     t=     1574.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25910 E=    -121.705960519883     steps=  103 RMS= 0.76177E-02 Markov E=    -121.605703128535     t=     1575.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26362445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70950960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90737422     iterations=    31 aa     -1.33496        -1.64830         3.21152    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95841479     iterations=     9 aa     0.913973E-01     2.44667         1.36335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53068060     iterations=    18 aa     -1.02240         1.34827         1.31402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53068060     iterations=    16 aa     -1.94291       -0.320518        -1.77401    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71346426     iterations=    18 aa      1.00106        0.505244E-01   -0.739157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29796740     iterations=    11 aa     0.754638E-01    -2.33170        -2.15796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98347657     iterations=    10 aa    -0.641776       -0.148069        -2.73022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44764554     iterations=     8 aa     0.147299       -0.543592E-01    -2.73817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70950960     iterations=    14 aa    -0.720552       -0.636961        0.166669E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95841479     iterations=    16 aa      2.02049       -0.840436       -0.827583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90737422     iterations=    22 aa     0.285183         1.14209        -1.28257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83386159     iterations=     8 aa      1.96353         1.38011       -0.780418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71346426     iterations=     8 aa    -0.258067         1.27159         2.36302    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95841479     iterations=    13 aa    -0.835857       -0.704366        0.719522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44764554     iterations=    11 aa     -2.87120        -1.03441       -0.106735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55580561     iterations=    12 aa      2.37697         1.39742        -1.14458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70950960     iterations=    17 aa     -1.08736        0.402134        -1.95697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53068060     iterations=    15 aa     0.760320         1.35467       -0.502815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71346426     iterations=    12 aa      1.02322       -0.274917        -1.30777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62906091     iterations=     7 aa     0.432071E-01    0.866365        0.747442    
guidesymopt> BEST orientation guidesym value     -20.95841479     for aa      2.020494448       -0.8404360329       -0.8275826296     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7059605     RMS=    0.7617676860E-02
guidesymcheck> mean and sd:         0.4388464767        0.4312910201 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.9785921669        1.9785921669       -3.3867153202
guidesymcheck> mean and sd:         0.4698007754        0.5102967527 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        2.2101831491        3.2215002410       -2.9757391037
      28        2.4507694363        3.5063296065       -3.6342241644
guidesymcheck> suggest replacing atom       28 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25911 E=     -121.1415989833 steps=   71 RMS= 0.56749E-02                               t=     1575.1
guidesymcheck> suggest replacing atom       21 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25912 E=     -121.1782902200 steps=   56 RMS= 0.56313E-02                               t=     1575.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25913 E=    -121.248447067222     steps=   94 RMS= 0.76379E-02 Markov E=    -121.705960519883     t=     1575.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25914 E=    -121.745123005186     steps=   65 RMS= 0.74102E-02 Markov E=    -121.705960519883     t=     1575.2
guidesymopt> initial guidesym value for identity orientation=    -20.22323526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95509800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64474834     iterations=    17 aa     0.909337       -0.223209        0.916289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82924509     iterations=    14 aa     0.870275       -0.549945E-01    -1.39575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15902020     iterations=     8 aa    -0.111430        -1.22755        0.909568    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95509800     iterations=    20 aa     0.339290        0.843794        0.662106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64474834     iterations=    10 aa    -0.378279         2.31249       -0.708123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82924509     iterations=     7 aa     0.870120       -0.565336        -2.33880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86615469     iterations=     9 aa     -1.23070       -0.822854         2.49375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45842229     iterations=     8 aa     -1.01415        -1.30699       -0.738693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86615469     iterations=    17 aa      1.03918         1.10852        -2.57478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45842229     iterations=    15 aa    -0.392464         1.52866        0.682263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66305760     iterations=    13 aa      1.99581        -1.86894        -1.41078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91933698     iterations=    11 aa      2.05440       -0.736579       -0.753416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45842229     iterations=    13 aa     -1.85438       -0.478920        -1.68243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86615469     iterations=    15 aa      1.72745        -1.18026        0.294569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66305760     iterations=    10 aa      2.12465        0.678690       -0.489756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63996853     iterations=    15 aa     -1.09192         1.78774        0.189127E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61929301     iterations=    10 aa     -2.57195        0.618591        0.221694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64474834     iterations=    10 aa     -2.13532        -1.64494         1.28242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82924509     iterations=     7 aa     0.830593        0.107328        -1.03671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08142965     iterations=    12 aa     0.943052         2.68998        0.546174    
guidesymopt> BEST orientation guidesym value     -20.95509800     for aa     0.3392898623        0.8437940460        0.6621057575     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7451230     RMS=    0.7410155758E-02
guidesymcheck> mean and sd:         0.4713927275        0.4146838635 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0839687065        2.0839687065       -3.3165427165
guidesymcheck> mean and sd:         0.4448783301        0.4151304573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.4761864331        3.7199559225       -3.2917722347
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25915 E=    -121.288212860084     steps=   81 RMS= 0.68332E-02 Markov E=    -121.745123005186     t=     1575.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25916 E=    -119.686831058175     steps=   73 RMS= 0.75012E-02 Markov E=    -121.745123005186     t=     1575.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25917 E=    -119.888594139334     steps=   63 RMS= 0.58204E-02 Markov E=    -121.745123005186     t=     1575.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25918 E=    -120.540885665776     steps=   69 RMS= 0.72497E-02 Markov E=    -121.745123005186     t=     1575.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25919 E=    -120.505412127110     steps=   68 RMS= 0.77857E-02 Markov E=    -121.745123005186     t=     1575.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25920 E=    -121.151288731999     steps=   59 RMS= 0.63574E-02 Markov E=    -121.745123005186     t=     1575.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25921 E=    -121.006334065364     steps=   76 RMS= 0.71286E-02 Markov E=    -121.745123005186     t=     1575.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25922 E=    -121.218284141216     steps=  116 RMS= 0.55527E-02 Markov E=    -121.745123005186     t=     1575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25923 E=    -119.618723626225     steps=   98 RMS= 0.78024E-02 Markov E=    -121.745123005186     t=     1575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25924 E=    -121.745274729593     steps=   81 RMS= 0.79841E-02 Markov E=    -121.745123005186     t=     1575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25925 E=    -121.012837869047     steps=   70 RMS= 0.71473E-02 Markov E=    -121.745274729593     t=     1575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25926 E=    -120.668010480108     steps=   78 RMS= 0.73542E-02 Markov E=    -121.745274729593     t=     1575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25927 E=    -121.559738519002     steps=   72 RMS= 0.70062E-02 Markov E=    -121.745274729593     t=     1575.8
guidesymopt> initial guidesym value for identity orientation=    -20.40852467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30423646    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30423646     iterations=    13 aa     0.133343        0.901123         1.11944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84827065     iterations=    16 aa     0.234656         2.41445       -0.902551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48565334     iterations=    10 aa     0.748575        -1.92069        -2.04463    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30423646     iterations=     9 aa    -0.912903E-01    0.959797         1.56592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79057229     iterations=     9 aa     0.653398       -0.614224        0.406653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84827065     iterations=    17 aa     0.988353        0.787604E-02     1.46075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02545009     iterations=    12 aa    -0.526791        0.916214       -0.447180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18810515     iterations=    14 aa      2.36710        -1.61991       -0.143816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84040555     iterations=    11 aa      2.35851        0.128273       -0.654131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02545009     iterations=    13 aa     0.228104         1.18834        -1.71512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46858672     iterations=     7 aa     0.699662         3.12180       -0.400184E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77975810     iterations=    11 aa    -0.442936         2.62088       -0.515283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79057229     iterations=    17 aa     0.971460       -0.169807         1.48250    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62890398     iterations=    15 aa    -0.905755       -0.774133        0.733073E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84827065     iterations=     7 aa     0.867511         2.39349        -1.10901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02545009     iterations=    12 aa    -0.941387        -1.59590         3.09433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46858672     iterations=     9 aa      1.90930        -2.47068        0.945369E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02545009     iterations=    14 aa     0.664884        -2.03609       -0.540985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58701039     iterations=    12 aa     -1.62373        0.972952         1.79374    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30423646     iterations=    14 aa    -0.520211        -2.28295        0.535345    
guidesymopt> BEST orientation guidesym value     -21.30423646     for aa     0.9751208069       -0.6067545883E-01    -1.651157766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5597385     RMS=    0.7006183390E-02
guidesymcheck> mean and sd:         0.4389532710        0.4130503177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7113003763        1.7113003763       -3.3324552659
guidesymcheck> mean and sd:         0.4121611520        0.4267095091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.4632192142        4.1745195904       -3.3324552659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25928 E=    -120.022392346523     steps=  113 RMS= 0.76001E-02 Markov E=    -121.559738519002     t=     1575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25929 E=    -121.036666122920     steps=   77 RMS= 0.74131E-02 Markov E=    -121.559738519002     t=     1575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25930 E=    -120.624840946964     steps=   70 RMS= 0.71266E-02 Markov E=    -121.559738519002     t=     1576.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25931 E=    -120.248839641196     steps=   87 RMS= 0.62255E-02 Markov E=    -121.559738519002     t=     1576.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25932 E=    -120.773714972576     steps=   62 RMS= 0.66489E-02 Markov E=    -121.559738519002     t=     1576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25933 E=    -118.845770344865     steps=  143 RMS= 0.63351E-02 Markov E=    -121.559738519002     t=     1576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25934 E=    -121.356794120298     steps=   58 RMS= 0.67994E-02 Markov E=    -121.559738519002     t=     1576.2
guidesymopt> initial guidesym value for identity orientation=    -20.37672612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37875436    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04274252     iterations=    18 aa    -0.458348        0.942187       -0.505153    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37875436     iterations=     9 aa    -0.309317        -2.33373        0.637793    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37875436     iterations=    13 aa     -2.45031        0.296266       -0.929463    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37875436     iterations=    20 aa     -2.33661       -0.372521       -0.677725    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04274252     iterations=    16 aa      1.95190         1.98811         1.58334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33473301     iterations=     8 aa     -1.66036        -2.10991       -0.373782E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48146320     iterations=     9 aa      1.57299       -0.240389       -0.580279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86626558     iterations=     9 aa      2.40903       -0.702622       -0.965869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82165274     iterations=     7 aa     -2.42136        0.195638        0.974927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04274252     iterations=    13 aa      1.64125        -1.32933        0.190581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97859030     iterations=    10 aa    -0.855409        0.975961        -2.07441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98459080     iterations=    13 aa      1.90202         2.49512         1.73799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04274252     iterations=    11 aa     0.265277         1.16578        -1.71343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86626558     iterations=    19 aa      1.99448         1.13084       -0.209374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04274252     iterations=     9 aa      1.76343        -1.17798        0.299917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97859030     iterations=    12 aa    -0.931169        0.814506        -1.84862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50533341     iterations=    10 aa      3.14725        0.727334        0.719499E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47218899     iterations=    14 aa     -1.48196       -0.577896        0.642332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04274252     iterations=    15 aa      1.00703         1.08508        -2.58871    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37875436     iterations=     8 aa     -2.44809        0.662734        -1.04541    
guidesymopt> BEST orientation guidesym value     -21.37875436     for aa     0.9940822957       -0.9136904569E-01    -1.690885350     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3567941     RMS=    0.6799426123E-02
guidesymcheck> mean and sd:         0.4311060499        0.4054780243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6544681605        1.6544681605       -3.3558127293
guidesymcheck> mean and sd:         0.4164312491        0.4331929645 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.6341623585        4.2886305190       -3.3558127293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25935 E=    -118.836205537842     steps=  116 RMS= 0.56874E-02 Markov E=    -121.356794120298     t=     1576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25936 E=    -120.195293216557     steps=   63 RMS= 0.71022E-02 Markov E=    -121.356794120298     t=     1576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25937 E=    -120.502705635148     steps=   80 RMS= 0.77256E-02 Markov E=    -121.356794120298     t=     1576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25938 E=    -120.086644790408     steps=  108 RMS= 0.50039E-02 Markov E=    -121.356794120298     t=     1576.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25939 E=    -120.820681953542     steps=   87 RMS= 0.63007E-02 Markov E=    -121.356794120298     t=     1576.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25940 E=    -119.900928078307     steps=   85 RMS= 0.72215E-02 Markov E=    -121.356794120298     t=     1576.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25941 E=    -119.852744990449     steps=   94 RMS= 0.54542E-02 Markov E=    -121.356794120298     t=     1576.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25942 E=    -120.900561939704     steps=   65 RMS= 0.61850E-02 Markov E=    -121.356794120298     t=     1576.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25943 E=    -120.437480234918     steps=   76 RMS= 0.74800E-02 Markov E=    -121.356794120298     t=     1576.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25944 E=    -121.356990912848     steps=   80 RMS= 0.58603E-02 Markov E=    -121.356794120298     t=     1576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25945 E=    -121.356850063483     steps=   61 RMS= 0.64574E-02 Markov E=    -121.356990912848     t=     1576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25946 E=    -120.437005122354     steps=   88 RMS= 0.62116E-02 Markov E=    -121.356850063483     t=     1576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25947 E=    -121.204421323907     steps=   85 RMS= 0.61965E-02 Markov E=    -121.356850063483     t=     1576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25948 E=    -120.386480412358     steps=  167 RMS= 0.70544E-02 Markov E=    -121.356850063483     t=     1576.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25949 E=    -121.745894673132     steps=   67 RMS= 0.59793E-02 Markov E=    -121.356850063483     t=     1576.9
guidesymopt> initial guidesym value for identity orientation=    -20.23068912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94289326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81003814     iterations=    23 aa     -2.59625       -0.985013        -1.68764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61901445     iterations=    11 aa     -2.00404         1.04285        0.279790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53816084     iterations=     8 aa    -0.349686         1.27724         2.42227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87205157     iterations=     9 aa     -1.20748       -0.127377         1.67687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87205157     iterations=    18 aa     0.189862         1.18416        -1.60397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41155450     iterations=     8 aa      1.58814        0.468729        -1.62111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61901445     iterations=    18 aa      1.01001        0.167262         1.67089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61901445     iterations=    14 aa     0.253765       -0.908241        -1.03767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33784522     iterations=    13 aa    -0.854254         2.36808         2.25438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52136706     iterations=    13 aa    -0.400678         1.36308         1.78715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00394081     iterations=     8 aa    -0.604082       -0.752782E-01    -2.01656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91403285     iterations=     7 aa      1.87782        -1.28769        -1.02967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58523150     iterations=     8 aa      1.46150         2.06330        -1.16198    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94289326     iterations=    10 aa     0.408046        0.804408        0.503302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45863004     iterations=     9 aa     -1.28914        -1.09337        -1.07059    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87205157     iterations=     9 aa     -1.75516        -1.95551        -1.52673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58523150     iterations=    15 aa    -0.962328       -0.846656        -2.51824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84066557     iterations=     9 aa     0.858316       -0.457764E-01    -1.37081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87205157     iterations=    16 aa     -1.23588       -0.664569         2.33135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84066557     iterations=     8 aa     0.819410       -0.740717        -2.61766    
guidesymopt> BEST orientation guidesym value     -20.94289326     for aa      1.054048367       -0.4356008979        -2.243739723     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7458947     RMS=    0.5979339990E-02
guidesymcheck> mean and sd:         0.4755766127        0.4173276846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9579721908        1.9579721908       -3.3101302257
guidesymcheck> mean and sd:         0.4426570346        0.4152202765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.4819622693        3.7575180527       -3.2881818739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25950 E=    -121.745847586239     steps=   54 RMS= 0.53667E-02 Markov E=    -121.745894673132     t=     1577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25951 E=    -121.123100978921     steps=  104 RMS= 0.55033E-02 Markov E=    -121.745847586239     t=     1577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25952 E=    -121.174360176213     steps=   82 RMS= 0.69505E-02 Markov E=    -121.745847586239     t=     1577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25953 E=    -119.517950557802     steps=  135 RMS= 0.54644E-02 Markov E=    -121.745847586239     t=     1577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25954 E=    -120.509797781905     steps=   78 RMS= 0.70516E-02 Markov E=    -121.745847586239     t=     1577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25955 E=    -121.745851418519     steps=   53 RMS= 0.76930E-02 Markov E=    -121.745847586239     t=     1577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25956 E=    -120.424092910899     steps=   81 RMS= 0.61978E-02 Markov E=    -121.745851418519     t=     1577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25957 E=    -121.745705303210     steps=  114 RMS= 0.61526E-02 Markov E=    -121.745851418519     t=     1577.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25958 E=    -121.303948127830     steps=   69 RMS= 0.67987E-02 Markov E=    -121.745705303210     t=     1577.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25959 E=    -120.899661608609     steps=  124 RMS= 0.62981E-02 Markov E=    -121.745705303210     t=     1577.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25960 E=    -121.288081156880     steps=   91 RMS= 0.68793E-02 Markov E=    -121.745705303210     t=     1577.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25961 E=    -120.523982355066     steps=  110 RMS= 0.78824E-02 Markov E=    -121.745705303210     t=     1577.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25962 E=    -119.373267896318     steps=   91 RMS= 0.66209E-02 Markov E=    -121.745705303210     t=     1577.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25963 E=    -121.441510294658     steps=   57 RMS= 0.71847E-02 Markov E=    -121.745705303210     t=     1577.7
guidesymopt> initial guidesym value for identity orientation=    -20.27976409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94903803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92936846     iterations=    16 aa     0.833786       -0.557793        -2.30599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73300221     iterations=     8 aa      2.07723       -0.352411       -0.567255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94903803     iterations=     8 aa     0.996236       -0.139963        -1.78878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47413833     iterations=     9 aa     0.217399       -0.777379        0.867161E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84798018     iterations=    10 aa     0.270096         1.10587        -1.52379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38964109     iterations=     8 aa      1.42380        0.641289        -1.37391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60418102     iterations=    11 aa     -1.67863        -2.50540        0.770532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13904684     iterations=    10 aa    -0.312116       -0.243594        0.975865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01516454     iterations=     9 aa     0.669884       -0.642898E-01     2.76606    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60418102     iterations=    16 aa     0.234496       -0.475164        -1.13537    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94903803     iterations=    10 aa     0.829291        0.330861       -0.830880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82896245     iterations=    10 aa     -1.41122       -0.304484        -2.14414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47413833     iterations=     8 aa     0.278965       -0.758442        0.159436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13767411     iterations=     8 aa      1.09576        -1.58458        -1.45493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13767411     iterations=    10 aa    -0.316165         1.95760        -2.20450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84798018     iterations=    13 aa    -0.786028        0.663976        0.484443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36669122     iterations=    11 aa     0.909871E-01    0.289926E-01    -1.29776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19725912     iterations=    13 aa    -0.485332        0.193293E-01     2.87734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48385117     iterations=     8 aa     -1.53372         1.49535        0.325721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61563896     iterations=    15 aa     0.791564        -2.24618        0.666337    
guidesymopt> BEST orientation guidesym value     -20.94903803     for aa     0.9962362693       -0.1399627304        -1.788783334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4415103     RMS=    0.7184677968E-02
guidesymcheck> mean and sd:         0.4805382741        0.3912261129 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4625867749        0.4293076155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3790896261        3.8451070970       -3.4078160461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25964 E=    -121.442177836699     steps=   64 RMS= 0.53219E-02 Markov E=    -121.441510294658     t=     1577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25965 E=    -121.280750576032     steps=   55 RMS= 0.68284E-02 Markov E=    -121.442177836699     t=     1577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25966 E=    -120.299927883838     steps=   97 RMS= 0.57282E-02 Markov E=    -121.442177836699     t=     1577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25967 E=    -120.635926416326     steps=   72 RMS= 0.67114E-02 Markov E=    -121.442177836699     t=     1577.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25968 E=    -121.441896968383     steps=   50 RMS= 0.78045E-02 Markov E=    -121.442177836699     t=     1577.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25969 E=    -120.275326182966     steps=  140 RMS= 0.59148E-02 Markov E=    -121.441896968383     t=     1578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25970 E=    -121.441574369399     steps=   57 RMS= 0.56914E-02 Markov E=    -121.441896968383     t=     1578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25971 E=    -120.966274186493     steps=  140 RMS= 0.53357E-02 Markov E=    -121.441574369399     t=     1578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25972 E=    -120.310099355978     steps=   78 RMS= 0.55858E-02 Markov E=    -121.441574369399     t=     1578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25973 E=    -121.706860897813     steps=  114 RMS= 0.74488E-02 Markov E=    -121.441574369399     t=     1578.2
guidesymopt> initial guidesym value for identity orientation=    -20.27655405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96007189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32983519     iterations=     8 aa      1.86761        0.397684        -2.43442    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83790822     iterations=    19 aa     -2.44081       -0.104842       -0.579302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44123204     iterations=    11 aa     -2.79009         1.41873       -0.168451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51733402     iterations=     8 aa     -1.13296        -1.23922       -0.822175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14455131     iterations=    17 aa    -0.287755        0.515406        -2.49473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37482463     iterations=     8 aa    -0.579662         2.15816         1.40243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38235060     iterations=    22 aa    -0.595643        -1.48386        -2.17452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82195473     iterations=    15 aa      1.06846        -1.79775       -0.220659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87615604     iterations=    11 aa    -0.972765        -2.04848        0.326130    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70778638     iterations=    12 aa     -1.78257         1.79554        -1.27697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87615604     iterations=    14 aa     0.845392E-01    -2.38426        0.807452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87615604     iterations=    13 aa     -1.14226        0.873509         2.98453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82195473     iterations=     9 aa      2.19703       -0.253660        0.869767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57866254     iterations=    11 aa    -0.964732         2.53070       -0.422109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54564137     iterations=    20 aa      2.80792        0.832164        -1.23392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09544272     iterations=     9 aa      1.24031       -0.603249       -0.412840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38235060     iterations=     8 aa      1.35129        0.336061         1.53732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87615604     iterations=    33 aa     0.864455        0.328802       -0.855138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38235060     iterations=    24 aa    -0.318473        -1.46466        -1.91492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44123204     iterations=     8 aa    -0.136198        0.908440E-01     3.03142    
guidesymopt> BEST orientation guidesym value     -20.96007189     for aa    -0.8861122629        0.9624350422        -1.996901425     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.7068609     RMS=    0.7448838164E-02
guidesymcheck> mean and sd:         0.4688766217        0.5084528845 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.2126036679        2.2126036679       -2.9720893875
      28        2.4475293673        2.4475293673       -3.6281266894
guidesymcheck> suggest replacing atom       28 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25974 E=     -121.1418152530 steps=   74 RMS= 0.72659E-02                               t=     1578.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      25975 E=     -121.1784118143 steps=   58 RMS= 0.48155E-02                               t=     1578.3
guidesymcheck> mean and sd:         0.4380203560        0.4281900676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9339091201        3.4192139387       -3.5092089710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25976 E=    -120.609721397613     steps=   97 RMS= 0.75878E-02 Markov E=    -121.706860897813     t=     1578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25977 E=    -120.991297193270     steps=   72 RMS= 0.50398E-02 Markov E=    -121.706860897813     t=     1578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25978 E=    -120.794166024776     steps=   70 RMS= 0.67633E-02 Markov E=    -121.706860897813     t=     1578.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25979 E=    -119.475992361827     steps=  114 RMS= 0.56227E-02 Markov E=    -121.706860897813     t=     1578.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25980 E=    -120.820073969385     steps=   67 RMS= 0.78729E-02 Markov E=    -121.706860897813     t=     1578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25981 E=    -120.541333280662     steps=   93 RMS= 0.36918E-02 Markov E=    -121.706860897813     t=     1578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25982 E=    -120.987549541982     steps=   68 RMS= 0.79997E-02 Markov E=    -121.706860897813     t=     1578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25983 E=    -120.997924299617     steps=  145 RMS= 0.78367E-02 Markov E=    -121.706860897813     t=     1578.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25984 E=    -119.855832958550     steps=  216 RMS= 0.77937E-02 Markov E=    -121.706860897813     t=     1578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25985 E=    -119.956215415474     steps=   73 RMS= 0.71607E-02 Markov E=    -121.706860897813     t=     1578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25986 E=    -121.318485936466     steps=  122 RMS= 0.67484E-02 Markov E=    -121.706860897813     t=     1579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25987 E=    -119.034116517100     steps=   99 RMS= 0.62441E-02 Markov E=    -121.706860897813     t=     1579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25988 E=    -121.253689117807     steps=  105 RMS= 0.66365E-02 Markov E=    -121.706860897813     t=     1579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25989 E=    -121.745331852093     steps=  131 RMS= 0.63055E-02 Markov E=    -121.706860897813     t=     1579.2
guidesymopt> initial guidesym value for identity orientation=    -20.24639321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08986608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95459804     iterations=    13 aa     0.868440       -0.484465E-01    -1.42039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29289438     iterations=     9 aa     -1.64592         2.72540       -0.108534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94726717     iterations=    17 aa      2.18018         1.57744       -0.365716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63876984     iterations=    21 aa     0.200424       -0.924445        -1.14627    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08986608     iterations=    14 aa     -2.40109       -0.519828E-01   -0.834638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63876984     iterations=    15 aa     -1.36307         1.80088       -0.195149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44087492     iterations=     9 aa     -1.31337        0.173531        -1.41112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29289438     iterations=    11 aa     0.941229E-01    0.145901E-01    -1.92681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26974960     iterations=    10 aa     0.614216         1.68342         1.53563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27494643     iterations=    10 aa     -1.18813        -2.58223       -0.689506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92307410     iterations=    15 aa    -0.396627         1.00550       -0.685944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63876984     iterations=     9 aa     0.519279       -0.731067       -0.396173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92307410     iterations=     9 aa      2.28565        0.472503         1.16092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24470035     iterations=    11 aa     0.692441        -1.79236        -1.72751    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08986608     iterations=     8 aa    -0.678561        0.986378         2.44027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53982151     iterations=    12 aa     -2.36657        0.524918E-01     1.13961    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08986608     iterations=    11 aa    -0.867712E-01    0.988310         1.52141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56922514     iterations=    10 aa    -0.219977       -0.972121        -1.44197    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08986608     iterations=    11 aa     0.563123E-02    0.968988         1.35041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92307410     iterations=    21 aa     0.107835        -2.19866       -0.834416    
guidesymopt> BEST orientation guidesym value     -21.08986608     for aa      1.036230839       -0.7288170282        -2.635986586     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7453319     RMS=    0.6305515750E-02
guidesymcheck> mean and sd:         0.4515536344        0.3736686800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412990049        0.4138691967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.4410205946        3.7836943140       -3.2907876023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25990 E=    -121.745709730920     steps=   84 RMS= 0.64995E-02 Markov E=    -121.745331852093     t=     1579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25991 E=    -120.928983862864     steps=  121 RMS= 0.54665E-02 Markov E=    -121.745709730920     t=     1579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25992 E=    -121.297534251718     steps=   63 RMS= 0.78029E-02 Markov E=    -121.745709730920     t=     1579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25993 E=    -121.745442282536     steps=   83 RMS= 0.58708E-02 Markov E=    -121.745709730920     t=     1579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25994 E=    -120.579602723638     steps=   66 RMS= 0.63175E-02 Markov E=    -121.745442282536     t=     1579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25995 E=    -121.559382428584     steps=   79 RMS= 0.76389E-02 Markov E=    -121.745442282536     t=     1579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25996 E=    -119.634719227640     steps=   87 RMS= 0.78453E-02 Markov E=    -121.745442282536     t=     1579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25997 E=    -120.505938041582     steps=   75 RMS= 0.69971E-02 Markov E=    -121.745442282536     t=     1579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25998 E=    -120.667846384501     steps=   89 RMS= 0.60939E-02 Markov E=    -121.745442282536     t=     1579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      25999 E=    -120.158673178931     steps=   90 RMS= 0.76583E-02 Markov E=    -121.745442282536     t=     1579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26000 E=    -121.745584600731     steps=   60 RMS= 0.61835E-02 Markov E=    -121.745442282536     t=     1579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26001 E=    -121.745089098469     steps=   68 RMS= 0.72897E-02 Markov E=    -121.745584600731     t=     1579.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26002 E=    -120.431233481211     steps=  161 RMS= 0.66256E-02 Markov E=    -121.745089098469     t=     1579.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26003 E=    -118.589076880997     steps=  227 RMS= 0.78581E-02 Markov E=    -121.745089098469     t=     1580.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26004 E=    -120.571966505914     steps=   98 RMS= 0.62243E-02 Markov E=    -121.745089098469     t=     1580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26005 E=    -119.508775282873     steps=  114 RMS= 0.55972E-02 Markov E=    -121.745089098469     t=     1580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26006 E=    -121.724264879385     steps=  101 RMS= 0.62298E-02 Markov E=    -121.745089098469     t=     1580.2
guidesymopt> initial guidesym value for identity orientation=    -19.98145678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11345354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62562294     iterations=    17 aa      1.94855         1.93696         1.57933    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11345354     iterations=     7 aa     -2.33416       -0.488067       -0.601787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99182540     iterations=    10 aa      2.63620         1.64956        0.191310E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06436732     iterations=     9 aa     0.382465        -1.74763        0.648761E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86501900     iterations=    13 aa      2.05912         1.50460        0.815325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62562294     iterations=    12 aa      1.57900        -1.38441        0.115881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62562294     iterations=    30 aa      2.27766        0.155884         1.01541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16184679     iterations=    10 aa     -1.61271         1.81697        0.442858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16184679     iterations=     8 aa     -2.63026        0.443103        0.972710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99182540     iterations=     9 aa      2.22912        -2.20109       -0.480796E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13710146     iterations=    12 aa      1.20638        -1.41402        -1.49652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38401988     iterations=     9 aa     0.383140       -0.860654       -0.270087    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11345354     iterations=    14 aa     -2.32163       -0.525311       -0.586331    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11345354     iterations=    11 aa     0.427742        0.727385        0.431822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31578148     iterations=     6 aa     0.768736        -1.90202       -0.795889E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04089436     iterations=     8 aa     -1.13752       -0.585421       -0.820238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62562294     iterations=    12 aa      2.24003       -0.770088E-01    0.907882    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11345354     iterations=     8 aa     0.981072       -0.346443        -2.13493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06275779     iterations=    11 aa      2.81900         1.00915        0.682971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86501900     iterations=    16 aa      2.37557       -0.169884        0.199366    
guidesymopt> BEST orientation guidesym value     -21.11345354     for aa     -2.334156420       -0.4880667089       -0.6017874571     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7242649     RMS=    0.6229750628E-02
guidesymcheck> mean and sd:         0.3939084387        0.3893716119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.4895442984        2.4895442984       -3.5627671585
guidesymcheck> mean and sd:         0.4260286240        0.3704333417 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26007 E=    -118.958902845449     steps=  108 RMS= 0.58759E-02 Markov E=    -121.724264879385     t=     1580.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26008 E=    -119.584562133393     steps=  128 RMS= 0.78776E-02 Markov E=    -121.724264879385     t=     1580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26009 E=    -119.160857789448     steps=   71 RMS= 0.75803E-02 Markov E=    -121.724264879385     t=     1580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26010 E=    -120.680757422846     steps=  141 RMS= 0.73720E-02 Markov E=    -121.724264879385     t=     1580.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26011 E=    -120.803442987180     steps=   77 RMS= 0.60365E-02 Markov E=    -121.724264879385     t=     1580.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26012 E=    -121.196766227096     steps=   58 RMS= 0.70802E-02 Markov E=    -121.724264879385     t=     1580.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26013 E=    -120.821318970995     steps=   64 RMS= 0.68437E-02 Markov E=    -121.724264879385     t=     1580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26014 E=    -121.400906461600     steps=   69 RMS= 0.68419E-02 Markov E=    -121.724264879385     t=     1580.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26015 E=    -121.727801933835     steps=   76 RMS= 0.61739E-02 Markov E=    -121.724264879385     t=     1580.7
guidesymopt> initial guidesym value for identity orientation=    -20.00306332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25117805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66420997     iterations=    13 aa     0.893575         1.11560        -2.48998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75809949     iterations=    22 aa    -0.239485       -0.982761         1.22423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46763677     iterations=    11 aa     -2.30774        0.387322        0.924549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25117805     iterations=    13 aa     0.754520        0.416528       -0.584873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75809949     iterations=    17 aa    -0.736643       -0.588898        0.143070E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46763677     iterations=    16 aa     -2.13639        0.779865        0.738981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47886868     iterations=     9 aa     -1.78604         1.48405        0.433728E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75809949     iterations=    11 aa     -1.04384        0.237348        -1.63166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06441253     iterations=     7 aa    -0.406290        -1.97540        -2.43057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75809949     iterations=    10 aa    -0.959308        0.905362        -2.55870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26587548     iterations=    14 aa     -2.80459       -0.114124         1.05733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75809949     iterations=    15 aa    -0.994526       -0.723459E-01    -1.09455    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25117805     iterations=    13 aa     0.895935        0.149393        -1.21800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26587548     iterations=     8 aa     0.881315       -0.194344         2.10746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75809949     iterations=     9 aa     0.202493        -1.12166         1.97430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66420997     iterations=    12 aa     -2.38156        -1.59774        -1.60837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47886868     iterations=     8 aa     0.769128       -0.324632        0.635095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03587655     iterations=     8 aa    -0.412528         2.03292         1.02698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46763677     iterations=    13 aa    -0.504492        -1.02466        -1.84099    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25117805     iterations=    14 aa     -2.45387        0.807793        -1.05756    
guidesymopt> BEST orientation guidesym value     -21.25117805     for aa     0.8959346031        0.1493932481        -1.217998644     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7278019     RMS=    0.6173887023E-02
guidesymcheck> mean and sd:         0.4069347458        0.3751462403 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3817980567        0.3982853363 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.6008279750        3.8981151560       -3.5606370755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26016 E=    -119.259796826983     steps=  141 RMS= 0.55668E-02 Markov E=    -121.727801933835     t=     1580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26017 E=    -120.675191395084     steps=   85 RMS= 0.68384E-02 Markov E=    -121.727801933835     t=     1580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26018 E=    -121.078439678665     steps=   78 RMS= 0.75309E-02 Markov E=    -121.727801933835     t=     1580.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26019 E=    -120.509938689599     steps=  108 RMS= 0.76454E-02 Markov E=    -121.727801933835     t=     1580.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26020 E=    -121.303497820360     steps=  104 RMS= 0.58189E-02 Markov E=    -121.727801933835     t=     1581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26021 E=    -121.727260111528     steps=   70 RMS= 0.67506E-02 Markov E=    -121.727801933835     t=     1581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26022 E=    -120.458009207246     steps=   78 RMS= 0.66429E-02 Markov E=    -121.727260111528     t=     1581.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26023 E=    -119.785068639712     steps=  151 RMS= 0.63095E-02 Markov E=    -121.727260111528     t=     1581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26024 E=    -120.084639340557     steps=   58 RMS= 0.69239E-02 Markov E=    -121.727260111528     t=     1581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26025 E=    -119.470227813067     steps=   96 RMS= 0.67915E-02 Markov E=    -121.727260111528     t=     1581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26026 E=    -120.831136911565     steps=   68 RMS= 0.60153E-02 Markov E=    -121.727260111528     t=     1581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26027 E=    -121.727541514937     steps=   65 RMS= 0.59255E-02 Markov E=    -121.727260111528     t=     1581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26028 E=    -121.314881973410     steps=  102 RMS= 0.54236E-02 Markov E=    -121.727541514937     t=     1581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26029 E=    -121.261987456253     steps=   71 RMS= 0.67666E-02 Markov E=    -121.727541514937     t=     1581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26030 E=    -121.726389493914     steps=   82 RMS= 0.74146E-02 Markov E=    -121.727541514937     t=     1581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26031 E=    -120.278744823455     steps=   86 RMS= 0.59828E-02 Markov E=    -121.726389493914     t=     1581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26032 E=    -121.727483842481     steps=   83 RMS= 0.66988E-02 Markov E=    -121.726389493914     t=     1581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26033 E=    -120.675550241203     steps=   73 RMS= 0.74409E-02 Markov E=    -121.727483842481     t=     1581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26034 E=    -121.817380144812     steps=   82 RMS= 0.41498E-02 Markov E=    -121.727483842481     t=     1581.7
guidesymopt> initial guidesym value for identity orientation=    -19.99739498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45355486    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21337008     iterations=     9 aa    -0.887830         1.60907        -1.79008    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45355486     iterations=    11 aa    -0.694710        -1.02974        -2.06291    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91806768     iterations=     8 aa     0.962333       -0.255533        -1.97734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24844060     iterations=     9 aa     -1.70351        -2.39826        0.775136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29987709     iterations=    11 aa      1.10594       -0.494805        0.680054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45355486     iterations=    13 aa     0.704125       -0.726828        0.390787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54749725     iterations=    10 aa     -2.21081        -1.35585        -1.56806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45355486     iterations=    13 aa      1.78251         1.84392        -1.36646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25518976     iterations=    21 aa     -1.04748         1.29921         1.37350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05921825     iterations=     8 aa    -0.553051        -2.99352        0.197435E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45355486     iterations=    17 aa    -0.517766         2.09620       -0.365944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25518976     iterations=    11 aa    -0.690622        -1.50403       -0.361003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09997772     iterations=    12 aa     -1.54474        0.665861       -0.419793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74720257     iterations=    13 aa    -0.437153       -0.881479        0.798931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29987709     iterations=    21 aa     -2.11281        0.749394E-03     1.02724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05921825     iterations=    11 aa      3.16807       -0.149040E-01    0.148254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29987709     iterations=    13 aa      1.30183         1.07996         2.50780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74720257     iterations=    15 aa      2.31811       -0.380400       -0.904868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54682951     iterations=    11 aa     0.291379         1.02879        -2.00024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25518976     iterations=     9 aa     0.779955E-01     1.50110        0.228516    
guidesymopt> BEST orientation guidesym value     -20.91806768     for aa     0.9623325305       -0.2555330597        -1.977339649     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8173801     RMS=    0.4149753113E-02
guidesymcheck> mean and sd:         0.4697374540        0.4433227986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9926663145        1.9926663145       -3.0496033115
guidesymcheck> mean and sd:         0.4219505462        0.4128263950 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.4676195642        3.8725775928       -3.5111540213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26035 E=    -119.786566005834     steps=  109 RMS= 0.79800E-02 Markov E=    -121.817380144812     t=     1581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26036 E=    -120.987954675907     steps=  112 RMS= 0.71203E-02 Markov E=    -121.817380144812     t=     1581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26037 E=    -121.137332803974     steps=   50 RMS= 0.58815E-02 Markov E=    -121.817380144812     t=     1581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26038 E=    -121.166148660970     steps=   94 RMS= 0.61246E-02 Markov E=    -121.817380144812     t=     1581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26039 E=    -121.092212126162     steps=   81 RMS= 0.64432E-02 Markov E=    -121.817380144812     t=     1581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26040 E=    -121.117362878348     steps=   72 RMS= 0.62264E-02 Markov E=    -121.817380144812     t=     1582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26041 E=    -119.007182665474     steps=  187 RMS= 0.72253E-02 Markov E=    -121.817380144812     t=     1582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26042 E=    -121.817007038653     steps=  113 RMS= 0.79744E-02 Markov E=    -121.817380144812     t=     1582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26043 E=    -120.548023206961     steps=   93 RMS= 0.75183E-02 Markov E=    -121.817007038653     t=     1582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26044 E=    -121.816818466846     steps=   52 RMS= 0.64702E-02 Markov E=    -121.817007038653     t=     1582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26045 E=    -120.755278771335     steps=   90 RMS= 0.74976E-02 Markov E=    -121.816818466846     t=     1582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26046 E=    -121.102972156152     steps=   66 RMS= 0.44477E-02 Markov E=    -121.816818466846     t=     1582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26047 E=    -119.551809920699     steps=  125 RMS= 0.68657E-02 Markov E=    -121.816818466846     t=     1582.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26048 E=    -120.838893247419     steps=  109 RMS= 0.42057E-02 Markov E=    -121.816818466846     t=     1582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26049 E=    -119.561797018297     steps=  110 RMS= 0.65620E-02 Markov E=    -121.816818466846     t=     1582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26050 E=    -121.816732156871     steps=   74 RMS= 0.75139E-02 Markov E=    -121.816818466846     t=     1582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26051 E=    -121.580743019195     steps=   63 RMS= 0.61948E-02 Markov E=    -121.816732156871     t=     1582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26052 E=    -121.816969668979     steps=   58 RMS= 0.60998E-02 Markov E=    -121.816732156871     t=     1582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26053 E=    -120.985726241479     steps=   70 RMS= 0.77632E-02 Markov E=    -121.816969668979     t=     1582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26054 E=    -120.334293713909     steps=  176 RMS= 0.66632E-02 Markov E=    -121.816969668979     t=     1582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26055 E=    -121.782356623413     steps=   96 RMS= 0.55779E-02 Markov E=    -121.816969668979     t=     1582.8
guidesymopt> initial guidesym value for identity orientation=    -20.10485989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39680031    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54928840     iterations=    10 aa     0.322867       -0.802058       -0.954980    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63233244     iterations=    19 aa     0.633183         1.00767        0.576278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29655273     iterations=     9 aa     -1.28444       -0.916165        0.830089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21652629     iterations=     7 aa     0.951698         1.50973         1.78990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94539734     iterations=    12 aa    -0.588408       -0.971641       -0.782757E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91067238     iterations=    11 aa     0.973354       -0.233159        -1.90561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76333523     iterations=     9 aa    -0.937184       -0.422125        -1.64784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63233244     iterations=     8 aa     -1.94155         1.42642        -1.54616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19667360     iterations=    19 aa    -0.637779        -2.96067        0.172151E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23455796     iterations=     9 aa     0.417759         1.43718       -0.157847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19667360     iterations=    11 aa    -0.190332E-01    0.116354        0.947981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04101951     iterations=     6 aa    -0.278268         1.85373        0.458955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71219576     iterations=    14 aa      1.80559         1.24394       -0.712054E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35862543     iterations=    13 aa     -1.77509        -1.98334         1.80749    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91067238     iterations=    19 aa     -2.43282        0.891630        -1.05602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56880752     iterations=    11 aa    -0.686027        0.562328        0.181017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98670637     iterations=     8 aa      1.04264         1.14884        -1.47801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44545001     iterations=    12 aa     -2.02319         1.21923        0.438122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21652629     iterations=    14 aa     -1.18414        -1.52531         1.52623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18962558     iterations=     8 aa     0.100971        0.332577        -1.54471    
guidesymopt> BEST orientation guidesym value     -20.91067238     for aa     0.9733537006       -0.2331590951        -1.905614629     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7823566     RMS=    0.5577910525E-02
guidesymcheck> mean and sd:         0.4360302257        0.3526681526 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4452078686        0.4339161453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.6531534956        3.8374775249       -3.4799374999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26056 E=    -118.912973001453     steps=  106 RMS= 0.78592E-02 Markov E=    -121.782356623413     t=     1582.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26057 E=    -121.179832314781     steps=  101 RMS= 0.75614E-02 Markov E=    -121.782356623413     t=     1583.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26058 E=    -120.126675643125     steps=  107 RMS= 0.73078E-02 Markov E=    -121.782356623413     t=     1583.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26059 E=    -120.940913769190     steps=  135 RMS= 0.77913E-02 Markov E=    -121.782356623413     t=     1583.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26060 E=    -121.115395407520     steps=   63 RMS= 0.60574E-02 Markov E=    -121.782356623413     t=     1583.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26061 E=    -120.463405976217     steps=  170 RMS= 0.74001E-02 Markov E=    -121.782356623413     t=     1583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26062 E=    -121.025379056627     steps=   69 RMS= 0.69793E-02 Markov E=    -121.782356623413     t=     1583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26063 E=    -118.994877967968     steps=   89 RMS= 0.77103E-02 Markov E=    -121.782356623413     t=     1583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26064 E=    -121.639984234169     steps=   53 RMS= 0.58450E-02 Markov E=    -121.782356623413     t=     1583.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26065 E=    -118.523061916013     steps=   98 RMS= 0.53664E-02 Markov E=    -121.782356623413     t=     1583.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26066 E=    -119.238323915404     steps=   89 RMS= 0.63446E-02 Markov E=    -121.782356623413     t=     1583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26067 E=    -119.315133046602     steps=  114 RMS= 0.54268E-02 Markov E=    -121.782356623413     t=     1583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26068 E=    -119.992321786439     steps=  115 RMS= 0.75276E-02 Markov E=    -121.782356623413     t=     1583.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26069 E=    -120.746135078107     steps=   87 RMS= 0.68020E-02 Markov E=    -121.782356623413     t=     1583.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26070 E=    -121.338058321600     steps=   98 RMS= 0.62149E-02 Markov E=    -121.782356623413     t=     1583.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26071 E=    -120.907010218809     steps=   79 RMS= 0.57548E-02 Markov E=    -121.782356623413     t=     1583.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26072 E=    -121.606261485209     steps=   62 RMS= 0.79429E-02 Markov E=    -121.782356623413     t=     1583.8
guidesymopt> initial guidesym value for identity orientation=    -20.08134645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16332223    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50553406     iterations=     7 aa     -2.15106         1.51216       -0.123461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40227305     iterations=    13 aa     -2.60780       -0.231839        -1.07903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45907982     iterations=    15 aa      1.83934         1.90108        -1.23229    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16332223     iterations=     9 aa    -0.459320E-01    0.115849        0.974411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25821364     iterations=    11 aa     0.279669E-01    -1.66137        0.303631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45907982     iterations=    16 aa    -0.588052E-02     2.30846       -0.571812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41433659     iterations=    15 aa    -0.552942       -0.774278        -1.87331    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78543932     iterations=    12 aa    -0.383182         1.03625       -0.675622    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14296318     iterations=     9 aa    -0.150104        0.944705         1.65678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21889932     iterations=    21 aa      1.49226         1.98412        -1.63273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72738518     iterations=    25 aa    -0.863972       -0.384497       -0.416218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12151783     iterations=    15 aa     0.183556         2.00291        0.550750    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14296318     iterations=    11 aa    -0.412309        -2.33103        0.558177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72738518     iterations=    11 aa    -0.224135         2.43471         1.05523    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14296318     iterations=    10 aa     -2.46915        0.898783E-01   -0.850709    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14296318     iterations=    11 aa      1.35912        -2.28975         1.13693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78543932     iterations=    24 aa     0.994331         1.14327        -2.50483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72738518     iterations=    11 aa      1.52181        -2.43715        -1.45093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41433659     iterations=    11 aa     0.800310       -0.377262         1.41262    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45907982     iterations=    11 aa     -1.12956         1.93822       -0.157929E-01
guidesymopt> BEST orientation guidesym value     -21.14296318     for aa    -0.4123091241        -2.331030746        0.5581765569     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6062615     RMS=    0.7942947409E-02
guidesymcheck> mean and sd:         0.4174931214        0.4159827844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.5711366295        2.5711366295       -3.4196540696
guidesymcheck> mean and sd:         0.4333614728        0.3641316669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26073 E=    -119.667109239081     steps=  150 RMS= 0.77288E-02 Markov E=    -121.606261485209     t=     1583.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26074 E=    -119.814563345745     steps=   70 RMS= 0.73945E-02 Markov E=    -121.606261485209     t=     1584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26075 E=    -120.637994843908     steps=   81 RMS= 0.79776E-02 Markov E=    -121.606261485209     t=     1584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26076 E=    -120.097451401126     steps=   71 RMS= 0.60386E-02 Markov E=    -121.606261485209     t=     1584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26077 E=    -120.580834787798     steps=   88 RMS= 0.77170E-02 Markov E=    -121.606261485209     t=     1584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26078 E=    -121.605519115792     steps=   62 RMS= 0.74126E-02 Markov E=    -121.606261485209     t=     1584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26079 E=    -121.144949548177     steps=   72 RMS= 0.66387E-02 Markov E=    -121.605519115792     t=     1584.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26080 E=    -121.817437925924     steps=   58 RMS= 0.43073E-02 Markov E=    -121.605519115792     t=     1584.2
guidesymopt> initial guidesym value for identity orientation=    -19.91539814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08361492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12466387     iterations=    10 aa     -1.50307         1.02380         1.79522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08361492     iterations=    18 aa     0.648603        0.534265       -0.259856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05041979     iterations=    19 aa    -0.854546        -2.73434        0.808707E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51876800     iterations=    13 aa     -2.17619        0.919661        0.282122    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08361492     iterations=    12 aa     -2.37542         1.28567        -1.16594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22907462     iterations=    10 aa    -0.495290        -1.86597         1.92671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12466387     iterations=     8 aa     -1.38229         1.10982         1.68550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94317169     iterations=    11 aa      1.01277        0.614906        0.811053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13598133     iterations=     8 aa    -0.131690        0.287259       -0.185105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57795038     iterations=    13 aa     -1.98205       -0.391355       -0.592112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56328342     iterations=     9 aa      2.25716         1.33563         1.23899    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08361492     iterations=    13 aa     -1.40301        -1.82952        0.916726E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40236153     iterations=    11 aa      1.25296        0.785133        -2.43194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51876800     iterations=    14 aa     0.578502       -0.548792       -0.135405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12392162     iterations=    11 aa      1.24534       -0.189657         1.14659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82122860     iterations=    14 aa    -0.163766E-01     2.76978        0.487607    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40236153     iterations=    20 aa      1.06700        0.892575        -2.21223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66321407     iterations=     9 aa    -0.561470       -0.954396         1.30982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56328342     iterations=    17 aa     0.117031         1.04025        -1.69943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57588389     iterations=    16 aa     0.685458        -1.15832         2.63262    
guidesymopt> BEST orientation guidesym value     -21.08361492     for aa     -2.375421308         1.285670391        -1.165938955     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8174379     RMS=    0.4307311224E-02
guidesymcheck> mean and sd:         0.4233402438        0.4269575205 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.7251142685        1.7251142685       -3.6903887620
      51        2.4829448136        2.4829448136       -3.5079302269
guidesymcheck> suggest replacing atom       51 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26081 E=     -120.9147907310 steps=   65 RMS= 0.63066E-02                               t=     1584.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26082 E=     -120.3119205913 steps=   61 RMS= 0.78123E-02                               t=     1584.3
guidesymcheck> mean and sd:         0.4143701392        0.3636180975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26083 E=    -120.313770203335     steps=   74 RMS= 0.54203E-02 Markov E=    -121.817437925924     t=     1584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26084 E=    -121.548988903250     steps=   86 RMS= 0.69252E-02 Markov E=    -121.817437925924     t=     1584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26085 E=    -120.975171055225     steps=   75 RMS= 0.54082E-02 Markov E=    -121.817437925924     t=     1584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26086 E=    -120.071009589653     steps=   70 RMS= 0.70603E-02 Markov E=    -121.817437925924     t=     1584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26087 E=    -121.817494531200     steps=   73 RMS= 0.33229E-02 Markov E=    -121.817437925924     t=     1584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26088 E=    -119.837758534465     steps=   93 RMS= 0.60448E-02 Markov E=    -121.817494531200     t=     1584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26089 E=    -121.817030233677     steps=   75 RMS= 0.59395E-02 Markov E=    -121.817494531200     t=     1584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26090 E=    -121.816695172013     steps=   47 RMS= 0.79842E-02 Markov E=    -121.817030233677     t=     1584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26091 E=    -121.326364187655     steps=   56 RMS= 0.79292E-02 Markov E=    -121.816695172013     t=     1584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26092 E=    -121.287972893028     steps=   62 RMS= 0.65547E-02 Markov E=    -121.816695172013     t=     1584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26093 E=    -121.455304567019     steps=   61 RMS= 0.74496E-02 Markov E=    -121.816695172013     t=     1584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26094 E=    -118.961811745168     steps=  147 RMS= 0.79883E-02 Markov E=    -121.816695172013     t=     1584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26095 E=    -119.646537232760     steps=   57 RMS= 0.49282E-02 Markov E=    -121.816695172013     t=     1584.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26096 E=    -120.670299730307     steps=   79 RMS= 0.77084E-02 Markov E=    -121.816695172013     t=     1584.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26097 E=    -121.106773183546     steps=  107 RMS= 0.44751E-02 Markov E=    -121.816695172013     t=     1585.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26098 E=    -118.324582957916     steps=  142 RMS= 0.77419E-02 Markov E=    -121.816695172013     t=     1585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26099 E=    -121.454778872600     steps=   62 RMS= 0.79334E-02 Markov E=    -121.816695172013     t=     1585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26100 E=    -121.202298617586     steps=   60 RMS= 0.59780E-02 Markov E=    -121.816695172013     t=     1585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26101 E=    -121.817209962971     steps=   67 RMS= 0.52735E-02 Markov E=    -121.816695172013     t=     1585.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26102 E=    -120.927342427167     steps=   73 RMS= 0.66086E-02 Markov E=    -121.817209962971     t=     1585.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26103 E=    -121.816615610229     steps=   56 RMS= 0.73672E-02 Markov E=    -121.817209962971     t=     1585.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26104 E=    -120.211277273467     steps=  108 RMS= 0.69717E-02 Markov E=    -121.816615610229     t=     1585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26105 E=    -121.227668396568     steps=   74 RMS= 0.67544E-02 Markov E=    -121.816615610229     t=     1585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26106 E=    -120.578587039086     steps=  100 RMS= 0.74723E-02 Markov E=    -121.816615610229     t=     1585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26107 E=    -121.816965612871     steps=   66 RMS= 0.71999E-02 Markov E=    -121.816615610229     t=     1585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26108 E=    -120.821453037514     steps=  122 RMS= 0.66917E-02 Markov E=    -121.816965612871     t=     1585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26109 E=    -120.150893481388     steps=   86 RMS= 0.73423E-02 Markov E=    -121.816965612871     t=     1585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26110 E=    -121.606906283595     steps=   76 RMS= 0.69078E-02 Markov E=    -121.816965612871     t=     1585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26111 E=    -119.348933683252     steps=   97 RMS= 0.77084E-02 Markov E=    -121.816965612871     t=     1585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26112 E=    -121.209720138950     steps=   61 RMS= 0.48645E-02 Markov E=    -121.816965612871     t=     1585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26113 E=    -121.782354789322     steps=  108 RMS= 0.58154E-02 Markov E=    -121.816965612871     t=     1585.8
guidesymopt> initial guidesym value for identity orientation=    -19.89931472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41438006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41438006     iterations=    11 aa     0.166825        0.875326         1.07068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61999162     iterations=    22 aa    -0.490020         2.41848         1.16095    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.41438006     iterations=    11 aa     -2.00932        -1.14857       -0.299703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00176790     iterations=     8 aa      1.77568         1.50232        -1.47084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44619431     iterations=    13 aa    -0.133099         2.38218       -0.523173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54465763     iterations=    27 aa    -0.969716        0.190478         1.04428    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41438006     iterations=     7 aa     -1.29003        -1.90628        0.169829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53968166     iterations=     9 aa     0.349578E-01   -0.889333        -1.58790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54465763     iterations=    19 aa     -1.84750        -2.07175        -1.40840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19057752     iterations=    18 aa     -1.19143        -1.76835         1.62267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61999162     iterations=    15 aa    -0.978063       -0.201018       -0.837928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84801141     iterations=     7 aa     -1.75749        0.231094        0.679711    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41438006     iterations=    14 aa     -2.40610       -0.193967       -0.725019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97635139     iterations=    13 aa     0.623666         1.30039        -1.01812    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41438006     iterations=    11 aa     0.992567       -0.373275        -2.17046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44619431     iterations=     8 aa    -0.905301         2.14948       -0.189146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61999162     iterations=    14 aa    -0.804207       -0.537354       -0.128265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44619431     iterations=    14 aa     -2.29429        0.768686        0.642375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55525300     iterations=    13 aa    -0.986780        0.444547        -1.38010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23912605     iterations=     9 aa     0.963555        0.941463        -2.09346    
guidesymopt> BEST orientation guidesym value     -21.41438006     for aa     -1.290025182        -1.906276857        0.1698288622     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7823548     RMS=    0.5815369367E-02
guidesymcheck> mean and sd:         0.3800674416        0.3518872668 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.4662427027        1.4662427027       -3.3940632538
      18        1.7501496060        1.7501496060       -3.6703214757
guidesymcheck> suggest replacing atom       18 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26114 E=     -119.9661661461 steps=  102 RMS= 0.78924E-02                               t=     1585.9
guidesymcheck> suggest replacing atom       32 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26115 E=     -121.5617448367 steps=   57 RMS= 0.78867E-02                               t=     1585.9
guidesymcheck> mean and sd:         0.3713191608        0.3247908143 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26116 E=    -121.425342910509     steps=   97 RMS= 0.59931E-02 Markov E=    -121.782354789322     t=     1586.0
guidesymopt> initial guidesym value for identity orientation=    -19.91746106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43086232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51909287     iterations=     7 aa     0.941756       -0.653899E-01     1.79456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48752171     iterations=     9 aa     0.674700       -0.430883        0.332301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13527228     iterations=     8 aa    -0.266728       -0.458701         1.44125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33565953     iterations=    16 aa    -0.278359         2.12857        -1.67285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51909287     iterations=     9 aa     0.945805       -0.551653E-01     1.81491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48752171     iterations=    20 aa     -2.26920        -1.54103         1.12378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33565953     iterations=    14 aa    -0.209791        -1.90035        -2.30781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39394973     iterations=    15 aa    -0.114466         1.01212        -1.35491    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.43086232     iterations=     9 aa      1.96218        -2.04691         1.27709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39394973     iterations=    10 aa    -0.979594       -0.920644         2.65257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13342571     iterations=    15 aa    -0.794087         1.74491        -1.69392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51909287     iterations=    16 aa    -0.226315         2.36158       -0.442365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33565953     iterations=    13 aa     0.658781        -1.42146        -1.52608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61008062     iterations=    13 aa     0.912311         2.13159        0.911530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45492135     iterations=    15 aa     -1.27396       -0.517478         2.12371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48752171     iterations=    12 aa     0.734220       -0.339711        0.587508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51909287     iterations=    14 aa     0.832668       -0.282788         1.31613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33565953     iterations=    27 aa      1.22807        0.912464         1.38473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23212663     iterations=    13 aa     0.788105         1.42069        -1.78276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64128210     iterations=    18 aa    -0.859500       -0.477179       -0.297360    
guidesymopt> BEST orientation guidesym value     -21.43086232     for aa      1.962178617        -2.046905484         1.277086490     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4253429     RMS=    0.5993080413E-02
guidesymcheck> mean and sd:         0.3760671427        0.3484261615 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5109760574        1.5109760574       -3.3134411858
      18        1.8199594712        1.8199594712       -3.6801924295
guidesymcheck> suggest replacing atom       18 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26117 E=     -119.6654920810 steps=   78 RMS= 0.56673E-02                               t=     1586.0
guidesymcheck> suggest replacing atom       32 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26118 E=     -121.5005069831 steps=   69 RMS= 0.79960E-02                               t=     1586.1
guidesymcheck> mean and sd:         0.3648815025        0.3046371258 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -121.4253429     to     -121.5005070    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26119 E=    -120.440912800569     steps=   93 RMS= 0.69194E-02 Markov E=    -121.500506983071     t=     1586.1
guidesymopt> initial guidesym value for identity orientation=    -20.00098258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69271396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48963723     iterations=    10 aa      1.08587        -1.98581       -0.679242E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62526464     iterations=    13 aa     0.530053       -0.610200        0.404893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92302551     iterations=     9 aa      1.12802       -0.980208E-01   -0.447436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42493259     iterations=    16 aa     -1.15726        0.382217         1.57655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27275475     iterations=    12 aa     -1.71740        0.382688E-02    0.173339    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85944208     iterations=    18 aa    -0.272142         1.04363         1.98942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48242188     iterations=    14 aa      2.51959        0.243627        0.886012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42493259     iterations=    11 aa      1.07042        -1.77219        0.217719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68249320     iterations=     8 aa    -0.729366       -0.784090        0.948073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69271396     iterations=    12 aa     0.524589         2.25964        0.716873    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85944208     iterations=    13 aa    -0.277604        -2.34566        0.733553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48242188     iterations=    13 aa    -0.859330        0.154658         1.28023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48963723     iterations=     9 aa    -0.241791        0.857472       -0.540642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37913521     iterations=     8 aa      1.18941         1.27200         1.15325    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85944208     iterations=    12 aa     0.855905        0.319402       -0.724374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36051997     iterations=    14 aa    -0.904842        -1.35263        -2.31278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69462055     iterations=     8 aa     -1.74059       -0.912734       -0.226546    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85944208     iterations=    11 aa     -1.90032        -1.21682       -0.189376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04513066     iterations=     9 aa     -1.36807        0.598660         1.59605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07860816     iterations=     6 aa      3.15065       -0.630464       -0.537987E-01
guidesymopt> BEST orientation guidesym value     -20.85944208     for aa    -0.2721417064         1.043634006         1.989421736     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5005070     RMS=    0.6919356403E-02
guidesymcheck> mean and sd:         0.4278595450        0.3042565099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3685304724        1.3685304724       -3.6481403410
guidesymcheck> mean and sd:         0.4414774959        0.3730715049 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3920342314        3.2526440334       -3.7796851168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26120 E=    -121.236283005773     steps=  104 RMS= 0.71643E-02 Markov E=    -121.500506983071     t=     1586.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.74364235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88144201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34076516     iterations=    10 aa     0.739370E-01    -2.26630       -0.836463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44975017     iterations=    12 aa     -1.01341        0.820028        -2.38131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97049002     iterations=    10 aa      1.54559        -1.16374         1.61901    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88144201     iterations=     7 aa     0.251204        0.860424        0.934479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34076516     iterations=    11 aa     0.629569         1.14175        -2.28050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97049002     iterations=    10 aa    -0.925673E-01    -1.63898        0.194095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97049002     iterations=     9 aa      1.43087        -1.24305         1.52707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06469612     iterations=    12 aa      2.43948        0.883896        0.100290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67563494     iterations=    14 aa     0.185678       -0.164252         1.42120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97049002     iterations=     9 aa     -1.06894        -1.31395       -0.758800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34076516     iterations=    13 aa      1.69887        -1.30931        0.165683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88480917     iterations=     9 aa      1.21533        -2.72943        0.178282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44975017     iterations=    16 aa      2.04093        -1.56981        -1.31999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39620160     iterations=    11 aa    -0.713593       -0.936902        -2.25333    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34076516     iterations=    13 aa    -0.843534        0.553098        0.398558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01815011     iterations=     6 aa     0.841001E-01    0.357853        -1.55967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20196893     iterations=     9 aa      2.05957       -0.762163        0.986489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85322171     iterations=    11 aa      1.50845        -2.02434        0.808451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20196893     iterations=    13 aa    -0.987068        -1.98210        -1.03475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39620160     iterations=    11 aa      1.10515         2.21816        -1.05902    
guidesymopt> BEST orientation guidesym value     -20.88144201     for aa     0.8562743165        0.2610172023       -0.9191582033     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2362830     RMS=    0.7164327586E-02
guidesymcheck> mean and sd:         0.4105264126        0.3077214202 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4091368704        0.3160971649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6085342030        2.5348803881       -3.4154352937
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26121 E=    -119.821860347385     steps=  150 RMS= 0.69146E-02 Markov E=    -121.236283005773     t=     1586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26122 E=    -121.380469021570     steps=   55 RMS= 0.75111E-02 Markov E=    -121.236283005773     t=     1586.4
guidesymopt> initial guidesym value for identity orientation=    -19.93729876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00993118    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00993118     iterations=    26 aa      1.74509        -2.14574         1.24557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99926182     iterations=    11 aa      1.58680        0.162223         2.24167    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00993118     iterations=    11 aa     0.979039       -0.715513        -2.64845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67643489     iterations=     8 aa      1.20346        -2.28828        -1.45107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03848238     iterations=    13 aa     0.161876        0.936185E-02    -2.75208    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00993118     iterations=     9 aa     0.100901        -2.42848        0.790737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67643489     iterations=     8 aa    -0.906311        0.840617        -1.88300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32936047     iterations=     6 aa    -0.192458       -0.918315        -1.92497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39256201     iterations=    20 aa     0.930894        0.959242        -2.00024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79299454     iterations=     8 aa    -0.810440       -0.496347       -0.255031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28709393     iterations=     7 aa    -0.386268        -2.26262         2.03037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67643489     iterations=     7 aa     -1.05667        0.686675E-01   -0.671239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79299454     iterations=    15 aa    -0.537743       -0.795233        0.533030    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03848238     iterations=    12 aa     0.777311E-02    0.115353        0.135137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79299454     iterations=    13 aa     0.645069         2.18145        0.654450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05940645     iterations=    14 aa     -1.93838       -0.405383        -1.69979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04457225     iterations=    10 aa     0.405832         2.87463       -0.811912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70177430     iterations=     9 aa     0.763010        -2.26808         1.45486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67643489     iterations=     9 aa     -1.05831        0.174008       -0.848268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03848238     iterations=     8 aa     -1.58875        -2.58606       -0.709213E-01
guidesymopt> BEST orientation guidesym value     -21.00993118     for aa     0.9790385102       -0.7155132641        -2.648447712     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3804690     RMS=    0.7511108738E-02
guidesymcheck> mean and sd:         0.4173147540        0.3302412539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4082595280        0.3328011530 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5378489224        2.4735170901       -3.2222732798
      18        1.5720656443        1.9217355006       -3.6704766996
guidesymcheck> suggest replacing atom       18 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26123 E=     -118.8783710091 steps=   43 RMS= 0.78095E-02                               t=     1586.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26124 E=     -120.0545165119 steps=   48 RMS= 0.73602E-02                               t=     1586.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26125 E=    -119.936393529354     steps=   73 RMS= 0.70866E-02 Markov E=    -121.380469021570     t=     1586.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26126 E=    -121.446246565552     steps=   79 RMS= 0.66194E-02 Markov E=    -121.380469021570     t=     1586.5
guidesymopt> initial guidesym value for identity orientation=    -19.87020236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14251470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94061205     iterations=     8 aa     -1.62065        0.906627        -1.01607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03161278     iterations=     8 aa     0.499569        -2.22024        -1.00175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95123564     iterations=    13 aa     0.991393E-01   -0.589990E-01    -3.04833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69531715     iterations=    14 aa      2.31241        0.765927E-01   -0.742293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02279699     iterations=    25 aa     -1.93388       -0.392311        -1.68439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07438252     iterations=     9 aa    -0.736172        -2.98258        0.866973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55791839     iterations=    10 aa     -1.03541       -0.434067E-01   -0.524713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13758217     iterations=     7 aa      1.41217       -0.369935       -0.267445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55791839     iterations=     8 aa     0.177365        -1.37577         2.42080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11265010     iterations=    10 aa    -0.542593       -0.595842E-01   -0.298116E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69531715     iterations=     8 aa    -0.911951         1.12897        -2.86971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42782177     iterations=    13 aa    -0.940034       -0.666308        -2.71957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95123564     iterations=    10 aa     0.369923E-01    0.659785E-01    0.142709    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14251470     iterations=    14 aa     0.250652        0.838134        0.848929    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14251470     iterations=    17 aa     0.985861       -0.197847        -1.90809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83883213     iterations=    12 aa     -1.39521         1.03774       -0.813943E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42669017     iterations=    11 aa    -0.775741E-01    0.992728        -1.27340    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14251470     iterations=     8 aa     -1.60327        -1.64223       -0.312667E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83883213     iterations=     7 aa      1.49656        0.547078         1.51631    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14251470     iterations=    16 aa    -0.708956        -2.22611        0.443479    
guidesymopt> BEST orientation guidesym value     -21.14251470     for aa    -0.7089562063        -2.226110872        0.4434794415     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4462466     RMS=    0.6619397057E-02
guidesymcheck> mean and sd:         0.3953573171        0.3201899557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5571219738        1.5571219738       -3.7056965279
guidesymcheck> mean and sd:         0.4166960866        0.3471680823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4681082876        2.0402050457       -3.6161334655
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26127 E=    -119.979735679392     steps=   91 RMS= 0.67956E-02 Markov E=    -121.446246565552     t=     1586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26128 E=    -121.000419853590     steps=   89 RMS= 0.61537E-02 Markov E=    -121.446246565552     t=     1586.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26129 E=    -121.446655541460     steps=   59 RMS= 0.57266E-02 Markov E=    -121.446246565552     t=     1586.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26130 E=    -121.301988578664     steps=   57 RMS= 0.78287E-02 Markov E=    -121.446655541460     t=     1586.7
guidesymopt> initial guidesym value for identity orientation=    -19.97182907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81337586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00451079     iterations=     8 aa    -0.467528        0.355161        -1.47336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05648694     iterations=    12 aa     0.536644         1.36364       -0.355907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08756748     iterations=    10 aa      1.97506         1.75571        -1.78920    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04622841     iterations=    12 aa     -1.10980        -1.26646         1.27199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04293713     iterations=    22 aa     0.308926        0.285272        -2.64467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83779107     iterations=     9 aa      2.42704        -1.60153       -0.715749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05648694     iterations=     9 aa     -1.13261         1.18910         1.46403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87559934     iterations=     7 aa     0.132728         1.01341        -2.70299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49462413     iterations=     8 aa      1.48322        -2.01373        -1.37319    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81337586     iterations=    12 aa    -0.391505        0.976879         2.10445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62527544     iterations=     9 aa    -0.841735       -0.373742       -0.546579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19334217     iterations=    13 aa    -0.102755       -0.825605        -1.31583    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45787200     iterations=    15 aa    -0.719304        0.601961        0.230004    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04622841     iterations=     8 aa      1.57066       -0.421961       -0.459835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04622841     iterations=    12 aa     -1.53363       -0.544770E-01    0.677784E-03
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81337586     iterations=    14 aa     0.385151        0.772227        0.546970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49462413     iterations=    11 aa     -1.01328       -0.247596       -0.185490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93205712     iterations=     7 aa     -1.45363        0.617235E-02   -0.448879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45787200     iterations=    11 aa      2.15954         1.67714         1.37600    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81337586     iterations=    13 aa    -0.791685        -2.18766        0.417509    
guidesymopt> BEST orientation guidesym value     -20.81337586     for aa     0.3851510516        0.7722268136        0.5469699178     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3019886     RMS=    0.7828650133E-02
guidesymcheck> mean and sd:         0.4514289589        0.3839283239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4517197028        0.4322882643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.5675283679        3.4790126892       -3.4558614158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26131 E=    -120.422341458524     steps=  158 RMS= 0.72690E-02 Markov E=    -121.301988578664     t=     1586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26132 E=    -119.858220329831     steps=  101 RMS= 0.50067E-02 Markov E=    -121.301988578664     t=     1586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26133 E=    -121.096731421504     steps=   67 RMS= 0.61809E-02 Markov E=    -121.301988578664     t=     1586.9
guidesymopt> initial guidesym value for identity orientation=    -19.92707329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77866885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03272911     iterations=    12 aa     0.351330        -2.11795        -2.04126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29129731     iterations=    27 aa      1.15345         2.26824       -0.881751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68206337     iterations=    12 aa      2.32287         1.32076       -0.147350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13620582     iterations=    10 aa     -1.98462       -0.300227        -1.78440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03272911     iterations=    14 aa    -0.166778         2.12529        -2.22121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91279820     iterations=     7 aa    -0.500751        -1.19785       -0.487391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02029451     iterations=     8 aa     -1.53030       -0.759252        0.789788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56543241     iterations=    12 aa     -1.01212        0.822257E-01     1.50898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31307924     iterations=    17 aa      1.29323         1.75332        0.771372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31307924     iterations=    17 aa      2.08350        0.169431       -0.250929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13620582     iterations=     7 aa     0.394227        -1.62358        0.647227    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77866885     iterations=    10 aa    -0.920531E-01    -2.40693        0.714282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29129731     iterations=    16 aa     0.929904         2.32901       -0.810661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37029008     iterations=    14 aa     0.777203         2.16011        0.558650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35603216     iterations=    15 aa     -2.00614        -1.71326        -1.63714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37029008     iterations=    15 aa      1.53447        -2.52380        -1.42229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29129731     iterations=    14 aa     0.747975       -0.394758         1.11970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29129731     iterations=     9 aa     0.983991        0.442819E-01     2.10336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12861277     iterations=    18 aa     0.424963       -0.284639       -0.485812    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77866885     iterations=    23 aa    -0.223892        0.966082         1.83220    
guidesymopt> BEST orientation guidesym value     -20.77866885     for aa    -0.9205311995E-01    -2.406930766        0.7142821796     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0967314     RMS=    0.6180885856E-02
guidesymcheck> mean and sd:         0.4596367037        0.4117901441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.3992523225        2.3992523225       -3.5080383813
guidesymcheck> mean and sd:         0.4661931924        0.3649949618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26134 E=    -121.096100396461     steps=   57 RMS= 0.74970E-02 Markov E=    -121.096731421504     t=     1587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26135 E=    -119.824808319184     steps=  117 RMS= 0.72642E-02 Markov E=    -121.096100396461     t=     1587.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26136 E=    -120.694632346222     steps=  117 RMS= 0.68103E-02 Markov E=    -121.096100396461     t=     1587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26137 E=    -119.618634723208     steps=  168 RMS= 0.75278E-02 Markov E=    -121.096100396461     t=     1587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26138 E=    -121.096931515675     steps=   54 RMS= 0.64766E-02 Markov E=    -121.096100396461     t=     1587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26139 E=    -119.902868789271     steps=  120 RMS= 0.77270E-02 Markov E=    -121.096931515675     t=     1587.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26140 E=    -119.729301914708     steps=   76 RMS= 0.75098E-02 Markov E=    -121.096931515675     t=     1587.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26141 E=    -120.422204136028     steps=  216 RMS= 0.76919E-02 Markov E=    -121.096931515675     t=     1587.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26142 E=    -119.341655724751     steps=   77 RMS= 0.69785E-02 Markov E=    -121.096931515675     t=     1587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26143 E=    -120.738531387537     steps=   72 RMS= 0.74939E-02 Markov E=    -121.096931515675     t=     1587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26144 E=    -120.027861989403     steps=  119 RMS= 0.62031E-02 Markov E=    -121.096931515675     t=     1587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26145 E=    -121.097735123101     steps=   64 RMS= 0.65037E-02 Markov E=    -121.096931515675     t=     1587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26146 E=    -121.171898055308     steps=   80 RMS= 0.62565E-02 Markov E=    -121.097735123101     t=     1587.7
guidesymopt> initial guidesym value for identity orientation=    -19.76577127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39215101    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.54988042     iterations=    15 aa      1.51718        -1.17749       -0.598404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70007190     iterations=    12 aa    -0.234759        -1.30233        0.501253    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22958183     iterations=    13 aa     0.462427        -2.23440       -0.517719    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50146129     iterations=    19 aa      1.04418        -2.25776         1.44358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66660341     iterations=     9 aa      2.43971        0.318011E-01   -0.171124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.46686851     iterations=    11 aa     0.865180         2.16249       -0.488120E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69258940     iterations=    11 aa     0.309642       -0.260061        -2.95735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74486305     iterations=    12 aa      1.02236       -0.575011       -0.907547    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50146129     iterations=    13 aa     0.946927        0.533727       -0.324019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80229208     iterations=     8 aa     -2.67693        0.479430E-01    0.223316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60757211     iterations=    10 aa    -0.511942        0.301787        -1.05786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80229208     iterations=    10 aa    -0.149606       -0.675864        -2.77543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88971732     iterations=    13 aa    -0.828639         1.37550         1.16988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69258940     iterations=    12 aa     0.138911        0.235784        0.487526    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50146129     iterations=    20 aa      1.13455       -0.936071        -2.40629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.47756101     iterations=    16 aa     -3.25339        0.782599        0.698645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01283575     iterations=    13 aa    -0.814989       -0.715437        -2.44261    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50146129     iterations=     9 aa     -2.15907        0.948948        -1.26687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77335808     iterations=     8 aa     -2.00611        0.649814        0.646815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.54862086     iterations=     7 aa     -2.29515       -0.230489         1.72702    
guidesymopt> BEST orientation guidesym value     -20.50146129     for aa     -2.159067562        0.9489484646        -1.266868976     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1718981     RMS=    0.6256539955E-02
guidesymcheck> mean and sd:         0.4929919809        0.4810246981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.4332176663        2.4332176663       -3.0721370331
guidesymcheck> mean and sd:         0.5151334611        0.5061079313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.4981939810        4.1591451163       -3.5644794111
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26147 E=    -119.923333101269     steps=  134 RMS= 0.78920E-02 Markov E=    -121.171898055308     t=     1587.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26148 E=    -121.171045589721     steps=   84 RMS= 0.67480E-02 Markov E=    -121.171898055308     t=     1587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26149 E=    -120.708043279652     steps=  132 RMS= 0.74149E-02 Markov E=    -121.171045589721     t=     1588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26150 E=    -120.402048418038     steps=   64 RMS= 0.71118E-02 Markov E=    -121.171045589721     t=     1588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26151 E=    -121.172096911879     steps=   74 RMS= 0.79115E-02 Markov E=    -121.171045589721     t=     1588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26152 E=    -120.431243348827     steps=  105 RMS= 0.74881E-02 Markov E=    -121.172096911879     t=     1588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26153 E=    -121.179593815656     steps=   68 RMS= 0.56766E-02 Markov E=    -121.172096911879     t=     1588.1
guidesymopt> initial guidesym value for identity orientation=    -19.80789729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37871751    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55525843     iterations=    19 aa      1.20906       -0.751124        -2.18774    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.49882791     iterations=    12 aa     0.255837        0.549535        -2.34125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55525843     iterations=    11 aa    -0.262447         1.29946         1.87847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58907598     iterations=     7 aa     0.145946       -0.985776         2.82909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05721782     iterations=     7 aa     0.934744        -2.40314        -1.66427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72968763     iterations=    16 aa      1.11592         1.22302         1.51164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21326056     iterations=    12 aa     0.202102         2.34409        0.809521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83974199     iterations=    10 aa     0.297892         1.45630       -0.702667E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37871751     iterations=    12 aa     0.150434        -2.46649        0.798380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74061990     iterations=    10 aa     -2.12121        0.301574        0.857157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93437694     iterations=    11 aa     -1.77157         1.57024        0.390067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42501219     iterations=    18 aa     -2.69132         1.63806        0.777789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21326056     iterations=    12 aa     0.986811        -1.03680         2.87876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37871751     iterations=    11 aa     0.954568       -0.236167        -1.94383    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55525843     iterations=    11 aa    -0.395640        -2.10666        0.838429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08519894     iterations=    13 aa      2.06365       -0.951937        0.493888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08519894     iterations=     8 aa    -0.984087        0.158410         1.34777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.55057903     iterations=    10 aa    -0.103068E-01    -1.32710       -0.545244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74061990     iterations=    19 aa     0.787790       -0.788016        0.957002E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08519894     iterations=    19 aa    -0.681356E-01    0.969375        -1.13243    
guidesymopt> BEST orientation guidesym value     -20.55525843     for aa      1.209060043       -0.7511241035        -2.187743919     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1795938     RMS=    0.5676589011E-02
guidesymcheck> mean and sd:         0.5256439867        0.5708869782 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        2.6955932403        2.6955932403       -3.5628909798
      21        2.9521090234        2.9521090234       -3.1143546987
guidesymcheck> suggest replacing atom       21 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26154 E=     -120.9901106122 steps=   61 RMS= 0.75004E-02                               t=     1588.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26155 E=     -120.5683910963 steps=   83 RMS= 0.62500E-02                               t=     1588.3
guidesymcheck> mean and sd:         0.5037914360        0.5201480425 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        2.1077505595        4.8033437999       -3.4438375297
      21        2.2187341299        5.1708431533       -3.6203105500
guidesymcheck> suggest replacing atom       21 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26156 E=     -121.0240698625 steps=   90 RMS= 0.66082E-02                               t=     1588.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26157 E=     -120.7410265183 steps=   56 RMS= 0.67173E-02                               t=     1588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26158 E=    -120.771376191903     steps=   75 RMS= 0.62703E-02 Markov E=    -121.179593815656     t=     1588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26159 E=    -119.131202845581     steps=   86 RMS= 0.68511E-02 Markov E=    -121.179593815656     t=     1588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26160 E=    -120.700022745545     steps=  137 RMS= 0.58073E-02 Markov E=    -121.179593815656     t=     1588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26161 E=    -121.374208298801     steps=  172 RMS= 0.48677E-02 Markov E=    -121.179593815656     t=     1588.6
guidesymopt> initial guidesym value for identity orientation=    -19.95302013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39300149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49051124     iterations=     9 aa     -1.21923       -0.808241E-01     1.57321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03436637     iterations=     8 aa      2.08741        -2.19118        0.148395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79897753     iterations=     6 aa     0.266125        -1.37323        -2.33729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39300149     iterations=    11 aa     0.559670        -1.21508         2.51628    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50642318     iterations=    11 aa      2.32780        0.964961         1.52462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04707969     iterations=     8 aa     0.205574        -1.81704       -0.124089    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51272175     iterations=    10 aa     0.754472E-01     2.40989         1.31471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49051124     iterations=    13 aa      2.16747       -0.227955        0.855997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92150443     iterations=     9 aa      1.48609       -0.316262         1.80198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14541230     iterations=    10 aa     -2.35557       -0.770327        0.951739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49051124     iterations=    13 aa     -1.17081        0.101380         1.30689    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50642318     iterations=    10 aa     0.967565E-01     1.17748        -1.18068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20033151     iterations=     7 aa     -2.63430        0.475624        -1.09277    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51272175     iterations=    13 aa    -0.736710         1.27605        -2.46149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23687411     iterations=    10 aa      1.66130       -0.975753         1.87406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03436637     iterations=    10 aa      2.99676         1.05481        0.226012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92150443     iterations=     8 aa     -1.50651         1.23640        0.812707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49051124     iterations=     7 aa      2.08343         1.55251         1.55045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14541230     iterations=    11 aa     0.941996        0.361101E-01     1.28022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16016145     iterations=    18 aa      2.75822        0.967969        -1.28041    
guidesymopt> BEST orientation guidesym value     -20.51272175     for aa     0.7544721963E-01     2.409890217         1.314708335     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3742083     RMS=    0.4867672726E-02
guidesymcheck> mean and sd:         0.5111742288        0.5161581366 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        2.2386213866        2.2386213866       -3.5590734201
      17        3.1311264928        3.1311264928       -3.0096385963
guidesymcheck> suggest replacing atom       17 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26162 E=     -120.8524991177 steps=   96 RMS= 0.56369E-02                               t=     1588.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26163 E=     -119.7585175890 steps=   83 RMS= 0.78578E-02                               t=     1588.7
guidesymcheck> mean and sd:         0.4903471772        0.4326267049 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.2085749720        5.3397014649       -2.7826869948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26164 E=    -119.013375798565     steps=  144 RMS= 0.77366E-02 Markov E=    -121.374208298801     t=     1588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26165 E=    -121.375170910251     steps=   64 RMS= 0.67507E-02 Markov E=    -121.374208298801     t=     1588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26166 E=    -120.660046740854     steps=  204 RMS= 0.73896E-02 Markov E=    -121.375170910251     t=     1589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26167 E=    -121.386621784199     steps=   57 RMS= 0.78248E-02 Markov E=    -121.375170910251     t=     1589.0
guidesymopt> initial guidesym value for identity orientation=    -19.90141886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72433338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52185439     iterations=     7 aa     -1.27153       -0.597987         2.27228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60595415     iterations=     9 aa     0.943484        0.133632       -0.732127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29708965     iterations=    16 aa     -1.20219        -1.76118         1.55657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21346415     iterations=     7 aa     -2.08382        0.883013        0.225045    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72433338     iterations=    13 aa     0.151987        -1.18232         2.26981    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86379691     iterations=     7 aa      1.13324        0.381416       -0.659723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86251595     iterations=     7 aa     -1.50933       -0.809339        -2.27847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25332217     iterations=     8 aa    -0.450358       -0.987466        -1.97480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72433338     iterations=    19 aa    -0.690122         1.13697        -2.65969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30489809     iterations=    11 aa     0.164491       -0.585743        -1.75704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52185439     iterations=    10 aa     -1.02896        0.419098        0.845376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72433338     iterations=    26 aa    -0.676219E-01    -3.24485        -1.43877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44342448     iterations=    13 aa     -2.26607       -0.682530       -0.523585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72433338     iterations=    13 aa     -1.33245         2.50990         1.41384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76908562     iterations=     8 aa    -0.193550        -1.08333        0.358443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60595415     iterations=    31 aa     -2.14375       -0.603975       -0.288919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31359121     iterations=    20 aa     0.542878       -0.602953        0.564599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52185439     iterations=    18 aa     -1.42217        -2.05647        -1.44139    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86379691     iterations=    18 aa    -0.438375        -2.02633        0.841086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02991421     iterations=     9 aa     -1.60951         1.17565       -0.365686E-01
guidesymopt> BEST orientation guidesym value     -20.86379691     for aa    -0.4383746822        -2.026334109        0.8410860160     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3866218     RMS=    0.7824758419E-02
guidesymcheck> mean and sd:         0.4545352421        0.4855527377 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.9976726005        1.9976726005       -2.7759908291
      62        2.6156000442        2.6156000442       -3.3942919076
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26168 E=     -119.9515399201 steps=   81 RMS= 0.43453E-02                               t=     1589.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26169 E=     -121.0524058451 steps=   71 RMS= 0.67127E-02                               t=     1589.1
guidesymcheck> mean and sd:         0.4388591697        0.4014679197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8306333411        2.4976795385       -2.8930614543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26170 E=    -120.977539232545     steps=   69 RMS= 0.60171E-02 Markov E=    -121.386621784199     t=     1589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26171 E=    -119.996483510112     steps=  108 RMS= 0.77960E-02 Markov E=    -121.386621784199     t=     1589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26172 E=    -121.238662261018     steps=   68 RMS= 0.79224E-02 Markov E=    -121.386621784199     t=     1589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26173 E=    -120.675441420528     steps=   78 RMS= 0.64413E-02 Markov E=    -121.386621784199     t=     1589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26174 E=    -119.919905330310     steps=  133 RMS= 0.60411E-02 Markov E=    -121.386621784199     t=     1589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26175 E=    -119.424145077608     steps=  108 RMS= 0.71377E-02 Markov E=    -121.386621784199     t=     1589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26176 E=    -120.121307166948     steps=   93 RMS= 0.73314E-02 Markov E=    -121.386621784199     t=     1589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26177 E=    -121.385418341470     steps=   55 RMS= 0.71332E-02 Markov E=    -121.386621784199     t=     1589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26178 E=    -121.374146101391     steps=   72 RMS= 0.44017E-02 Markov E=    -121.385418341470     t=     1589.6
guidesymopt> initial guidesym value for identity orientation=    -19.93337659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11258501    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23653551     iterations=     9 aa     -2.67404       -0.709504         1.19005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16752932     iterations=    16 aa    -0.128237       -0.867426        -1.59038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16389216     iterations=    11 aa    -0.389710        -1.06663        -2.35867    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60763941     iterations=    17 aa     -1.90552         2.38559         1.55610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79800196     iterations=     9 aa      1.52592        -2.39244       -0.633672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81197340     iterations=     8 aa     0.604758         2.45006         1.85150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23653551     iterations=    18 aa     -2.57116        0.181305        0.989892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23653551     iterations=    11 aa    -0.570857       -0.799899        -1.94674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27976605     iterations=    16 aa     -1.09411        -1.16183       -0.853257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23653551     iterations=    15 aa    -0.357748         2.30742       -0.270249    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61521354     iterations=    11 aa      2.03152       -0.837821       -0.908204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27976605     iterations=    10 aa     -1.22216        -1.06620        -1.00444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60763941     iterations=    15 aa      2.14265       -0.771366       -0.796452    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61521354     iterations=    12 aa      1.90452        -1.24817        -1.11024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60763941     iterations=    12 aa      1.01472        -2.57071        -1.47729    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61521354     iterations=    11 aa     -1.28522         2.48131         1.66594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79800196     iterations=    11 aa    -0.294822       -0.501757         1.88745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16752932     iterations=    10 aa     0.751800       -0.305519        0.925751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79800196     iterations=     8 aa    -0.895974         3.02128        0.781135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16389216     iterations=     9 aa     0.952159        0.356891         1.85189    
guidesymopt> BEST orientation guidesym value     -20.61521354     for aa      1.904517510        -1.248169101        -1.110235824     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3741461     RMS=    0.4401699508E-02
guidesymcheck> mean and sd:         0.4761853426        0.3904020788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9720802494        1.9720802494       -3.5616250918
guidesymcheck> mean and sd:         0.4733461931        0.4012396661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.7417636342        2.2992162260       -2.9495470407
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26179 E=    -120.981861137211     steps=  122 RMS= 0.72856E-02 Markov E=    -121.374146101391     t=     1589.7
guidesymopt> initial guidesym value for identity orientation=    -19.95001471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33237542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80608596     iterations=    12 aa      2.77382        0.323704        0.523103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95763395     iterations=    12 aa      1.56423        0.346134        0.436603    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49611088     iterations=    18 aa      1.93105        0.719308        0.122844E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44785363     iterations=    16 aa     -1.43426       -0.245398         1.96836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04032445     iterations=    10 aa     -1.17053       -0.553242       -0.659975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19793881     iterations=     9 aa      2.15558       -0.376508        -2.06461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33237542     iterations=    18 aa      1.47480         2.27799        -1.10429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44785363     iterations=    23 aa     0.146554         1.27156        -1.23267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44752505     iterations=    12 aa     -1.10300        0.376505        0.861515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33237542     iterations=    16 aa     0.129501       -0.832471        -1.07033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37253418     iterations=     8 aa      2.22826        0.146775       -0.701146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72935350     iterations=    10 aa     -1.62885        0.364291         1.46107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07098709     iterations=    12 aa    -0.423378         1.94287        -2.40303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95763395     iterations=     8 aa     0.440135        -1.94430        -1.88605    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75021943     iterations=    18 aa     0.943808        -2.17561         1.57099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33237542     iterations=    13 aa     -2.44040        -1.20190         1.11038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44785363     iterations=    13 aa      1.89869       -0.747897        0.780998    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75021943     iterations=     8 aa    -0.908351E-01     1.38300         1.65731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49611088     iterations=    18 aa    -0.963273       -0.495603        0.215403    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75021943     iterations=    14 aa    -0.703416        -1.87917        0.706612    
guidesymopt> BEST orientation guidesym value     -20.75021943     for aa    -0.9083509315E-01     1.382997232         1.657311859     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9818611     RMS=    0.7285621425E-02
guidesymcheck> mean and sd:         0.4811830281        0.5457232708 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        2.8365465220        2.8365465220       -3.2914798366
      64        2.8794926990        2.8794926990       -3.5713972340
guidesymcheck> suggest replacing atom       64 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26180 E=     -119.7528141347 steps=  110 RMS= 0.71283E-02                               t=     1589.8
guidesymcheck> suggest replacing atom       46 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26181 E=     -119.2724191427 steps=   68 RMS= 0.61677E-02                               t=     1589.8
guidesymcheck> mean and sd:         0.4802305457        0.4962617445 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        2.0501024102        3.1691923466       -2.9946584090
      62        2.3696448252        3.0034649295       -2.9584887731
guidesymcheck> suggest replacing atom       62 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26182 E=     -119.4220412241 steps=   85 RMS= 0.69510E-02                               t=     1589.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26183 E=     -120.3830351979 steps=   62 RMS= 0.67106E-02                               t=     1589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26184 E=    -119.038881975493     steps=   67 RMS= 0.70252E-02 Markov E=    -120.981861137211     t=     1590.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26185 E=    -119.534587098581     steps=   94 RMS= 0.57738E-02 Markov E=    -120.981861137211     t=     1590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26186 E=    -120.591802776719     steps=  123 RMS= 0.77307E-02 Markov E=    -120.981861137211     t=     1590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26187 E=    -120.777772603719     steps=  103 RMS= 0.72937E-02 Markov E=    -120.981861137211     t=     1590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26188 E=    -119.126699970580     steps=   88 RMS= 0.67839E-02 Markov E=    -120.981861137211     t=     1590.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26189 E=    -119.865979204479     steps=   99 RMS= 0.79251E-02 Markov E=    -120.981861137211     t=     1590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26190 E=    -119.698961382498     steps=  102 RMS= 0.68099E-02 Markov E=    -120.981861137211     t=     1590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26191 E=    -120.510296160745     steps=   87 RMS= 0.79176E-02 Markov E=    -120.981861137211     t=     1590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26192 E=    -120.956467086267     steps=   71 RMS= 0.70940E-02 Markov E=    -120.981861137211     t=     1590.4
guidesymopt> initial guidesym value for identity orientation=    -20.05181547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37148656    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04017300     iterations=     9 aa     -1.45256        0.191389        -1.54106    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55733883     iterations=    10 aa      1.97194       -0.951920       -0.926084    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92305931     iterations=    14 aa     -2.11508        0.369308        -1.04396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92305931     iterations=    10 aa     -1.29500         1.30811         2.78631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09418412     iterations=     8 aa     -2.19734       -0.385583        0.948914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47870666     iterations=    17 aa    -0.404398       -0.929610        0.871117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28330716     iterations=     7 aa     0.313391       -0.464056        -1.13973    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92305931     iterations=    14 aa     -1.97189         1.32072        -1.47852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05213417     iterations=    15 aa     0.177292        0.825430E-01    -1.11399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37148656     iterations=    14 aa     0.757380       -0.309271        0.934101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37148656     iterations=    14 aa     -1.81652         1.51037        0.182870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97837015     iterations=     9 aa      1.45961        0.628616         1.51630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22338722     iterations=    14 aa     -2.56495       -0.823414E-02   -0.439459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22338722     iterations=     7 aa    -0.833715E-01    0.781847         2.15937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22338722     iterations=    13 aa     0.508753        0.381338        0.176786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09418412     iterations=    11 aa     0.984829         1.19180         2.62087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12578150     iterations=    14 aa     0.146857        0.772073E-01     2.86559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47870666     iterations=    17 aa      1.51638         1.54635        0.126511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01248399     iterations=    14 aa     0.654222        -1.59032        0.873130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12578150     iterations=    16 aa     0.124194       -0.238430E-01     1.52075    
guidesymopt> BEST orientation guidesym value     -20.92305931     for aa     -1.295000315         1.308111451         2.786310915     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9564671     RMS=    0.7093971060E-02
guidesymcheck> mean and sd:         0.4227844354        0.3853851692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4570536739        0.4887210571 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        2.0270803671        2.4160481454       -2.9987772917
      62        2.3882123816        3.8711193424       -3.4140086504
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26193 E=     -120.0366515015 steps=   78 RMS= 0.52656E-02                               t=     1590.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26194 E=     -120.8526121538 steps=   45 RMS= 0.79899E-02                               t=     1590.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26195 E=    -118.476460570778     steps=  102 RMS= 0.77142E-02 Markov E=    -120.956467086267     t=     1590.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26196 E=    -120.458759061871     steps=  139 RMS= 0.64115E-02 Markov E=    -120.956467086267     t=     1590.6
guidesymopt> initial guidesym value for identity orientation=    -19.95372161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73442958    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76388244     iterations=    11 aa    -0.721409        0.813785        0.309238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47649790     iterations=    10 aa     -1.88607        -1.34719       -0.176852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76388244     iterations=    24 aa     -2.16024        -1.51957        -1.58505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47649790     iterations=    20 aa     0.305864        0.796175        0.770896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73442958     iterations=     8 aa      2.02490        0.733831       -0.224671E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39174169     iterations=    17 aa      1.05413        0.241560E-01     1.91947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59220369     iterations=    10 aa      1.43436         1.75520        0.154510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04777937     iterations=    10 aa      1.44564        0.877683        -1.33145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73442958     iterations=    15 aa    -0.942749       -0.297205       -0.113125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59220369     iterations=    14 aa     0.954936       -0.975106         2.89918    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76388244     iterations=     9 aa     -1.35586       -0.352016         2.22631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59220369     iterations=    13 aa    -0.986955        0.139788        -1.63426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19812960     iterations=    15 aa     -2.00465        -1.72559         1.64226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04777937     iterations=    12 aa    -0.901645         1.38378         1.17442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95170398     iterations=    10 aa     0.729200       -0.834956        -1.81448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47649790     iterations=     7 aa     0.254816        0.822421        0.895233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04536576     iterations=    10 aa    -0.300233       -0.394178         1.83281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04536576     iterations=     8 aa    -0.254127        0.447527        -2.04621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73442958     iterations=    18 aa    -0.997682        0.427094        -1.40523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39174169     iterations=    18 aa      1.06915        0.731111E-01     2.00085    
guidesymopt> BEST orientation guidesym value     -20.76388244     for aa     -1.355857821       -0.3520163808         2.226309395     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4587591     RMS=    0.6411486253E-02
guidesymcheck> mean and sd:         0.4792646587        0.4981203755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.9875678355        2.9875678355       -3.4238134779
guidesymcheck> mean and sd:         0.5328308798        0.5517209005 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.9875678355        5.9751356710       -3.4238134779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26197 E=    -120.061469456877     steps=   79 RMS= 0.73708E-02 Markov E=    -120.458759061871     t=     1590.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26198 E=    -120.053110077626     steps=   84 RMS= 0.71299E-02 Markov E=    -120.458759061871     t=     1590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26199 E=    -119.935668382597     steps=   90 RMS= 0.71563E-02 Markov E=    -120.458759061871     t=     1590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26200 E=    -120.844171430292     steps=   62 RMS= 0.64765E-02 Markov E=    -120.458759061871     t=     1590.8
guidesymopt> initial guidesym value for identity orientation=    -19.94137752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35526492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08292519     iterations=    13 aa     0.761508         1.64077        0.382123    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43492324     iterations=    14 aa    -0.297121         1.23146         2.12319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97471456     iterations=     9 aa      2.75689         1.20774       -0.346151    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73003424     iterations=    13 aa    -0.986890E-01     2.51510         1.35112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43492324     iterations=    11 aa     -2.19401        0.913145        -1.11703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71176929     iterations=    17 aa     -1.25187       -0.229151E-01     1.78228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12126424     iterations=     8 aa      1.02585         2.98923       -0.240204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43492324     iterations=    11 aa    -0.294177         1.23104         2.11948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10553868     iterations=     8 aa    -0.453564         3.04761        0.740891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10553868     iterations=     8 aa     -1.41582         2.90113        0.726394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92698841     iterations=    12 aa     0.498788        -1.37584        -1.04866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10553868     iterations=     7 aa    -0.285868         3.04288        0.736159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71176929     iterations=    16 aa      1.10897        0.990540        -2.48640    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73003424     iterations=     9 aa      2.14405       -0.400072       -0.605831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44884476     iterations=    14 aa     0.733823E-01   -0.986658         1.67046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71176929     iterations=     9 aa    -0.911140        -2.12171        -1.14467    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73003424     iterations=    16 aa     -1.89589         2.40312         1.62186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31192779     iterations=     7 aa     0.152994        0.185949       -0.882841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11783313     iterations=    11 aa      1.60401       -0.950498        -1.10322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68220387     iterations=     8 aa      1.64695         1.19082         1.54094    
guidesymopt> BEST orientation guidesym value     -20.73003424     for aa    -0.9868896594E-01     2.515101183         1.351121239     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8441714     RMS=    0.6476546020E-02
guidesymcheck> mean and sd:         0.4874254716        0.4624885814 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.8898484965        1.8898484965       -3.3557652477
       9        1.9231282739        1.9231282739       -3.4165248205
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26201 E=     -120.7623139919 steps=   82 RMS= 0.46217E-02                               t=     1590.9
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26202 E=     -119.5516971612 steps=  110 RMS= 0.42039E-02                               t=     1591.0
guidesymcheck> mean and sd:         0.4579219723        0.4191505286 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9486338007        3.8384822971       -3.4324836778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26203 E=    -119.343131049422     steps=   80 RMS= 0.68584E-02 Markov E=    -120.844171430292     t=     1591.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26204 E=    -120.362866745832     steps=  168 RMS= 0.72768E-02 Markov E=    -120.844171430292     t=     1591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26205 E=    -120.865193491182     steps=   74 RMS= 0.67342E-02 Markov E=    -120.844171430292     t=     1591.2
guidesymopt> initial guidesym value for identity orientation=    -19.86523728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30574230    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08424123     iterations=    18 aa      1.90481        0.315596       -0.940145    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43022124     iterations=    25 aa      3.24112       -0.986433E-01    -1.55237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30574230     iterations=    25 aa     -2.42612       -0.389346         1.04267    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43022124     iterations=    17 aa    -0.506169        -1.01927        -1.66961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39469615     iterations=     9 aa     0.130696        0.208269       -0.959444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30574230     iterations=    13 aa      1.11143         2.27792        -1.16081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15044274     iterations=     9 aa      2.05808         2.35609        0.525375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04895580     iterations=     6 aa      1.15172         1.16907         1.05938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30574230     iterations=    14 aa    -0.590411        -1.02841        -2.24435    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68971492     iterations=    12 aa      1.35489         1.66401        0.661156    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76727099     iterations=    15 aa     0.273805         1.12932        -1.45015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30574230     iterations=     8 aa     0.873382       -0.384102        0.824295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43022124     iterations=    26 aa     -2.24901        -1.99222         1.57400    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85754586     iterations=     7 aa    -0.986954        0.539238E-01     1.40720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43022124     iterations=    14 aa    -0.318312        -1.04101        -1.37732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07899014     iterations=    14 aa      2.62868        0.207366        0.677140E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30574230     iterations=    11 aa     0.358912       -0.868476       -0.592052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30574230     iterations=     8 aa     0.480433       -0.794948       -0.311052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68971492     iterations=    12 aa      1.51289         1.48522        0.530763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43022124     iterations=    11 aa     0.688422       -0.736062        0.533989    
guidesymopt> BEST orientation guidesym value     -20.85754586     for aa    -0.9869540684        0.5392379998E-01     1.407199951     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8651935     RMS=    0.6734194955E-02
guidesymcheck> mean and sd:         0.4161860859        0.3653622382 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.5805721294        1.5805721294       -3.3778100037
       2        1.9007388772        1.9007388772       -3.0350457262
guidesymcheck> suggest replacing atom        2 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26206 E=     -121.2348226662 steps=  136 RMS= 0.56503E-02                               t=     1591.3
guidesymcheck> suggest replacing atom        9 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26207 E=     -119.5804801559 steps=   84 RMS= 0.56060E-02                               t=     1591.3
guidesymcheck> mean and sd:         0.3986598350        0.3109887064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.8651935     to     -121.2348227    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26208 E=    -120.991237144036     steps=  108 RMS= 0.50961E-02 Markov E=    -121.234822666155     t=     1591.4
guidesymopt> initial guidesym value for identity orientation=    -20.13592482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58078093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43764817     iterations=     9 aa      1.15134       -0.148322         1.16350    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96998313     iterations=    10 aa    -0.765250        0.575056        0.335619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58146245     iterations=    12 aa     0.215550       -0.761416       -0.657245    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96998313     iterations=    11 aa     -1.10417       -0.723916         2.52567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77737895     iterations=     8 aa    -0.368376        -1.08452         1.63473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43764817     iterations=     7 aa      1.14523         1.14430         2.67848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26375611     iterations=    10 aa      1.27641        -1.36260         1.35309    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43764817     iterations=    11 aa      1.24025        0.271746         1.76148    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96998313     iterations=    13 aa     -1.10048       -0.187506         1.81560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88883844     iterations=    10 aa    -0.282531        -1.88352        -2.34768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13667544     iterations=    12 aa      1.35465        -1.02317       -0.834477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69974017     iterations=     9 aa    -0.182234         2.45342        0.928983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14715487     iterations=    10 aa      2.55422        0.508989        0.550793E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58146245     iterations=    17 aa    -0.885322         2.20663       -0.231825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58146245     iterations=    16 aa      2.76104         1.28534        -1.22359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58078093     iterations=    12 aa     -1.55555        -1.56849        0.812853E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31275808     iterations=    14 aa     0.526998         2.25044       -0.433528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43764817     iterations=    10 aa      1.01177       -0.453676        0.641723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26418409     iterations=     7 aa      1.40384        -1.45982        -1.21094    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96998313     iterations=    24 aa    -0.987107        0.214995         1.12507    
guidesymopt> BEST orientation guidesym value     -20.96998313     for aa    -0.7652502244        0.5750555608        0.3356185424     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9912371     RMS=    0.5096063601E-02
guidesymcheck> mean and sd:         0.3781673961        0.2947251432 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.2653572727        1.2653572727       -3.5636819142
      63        1.3134264843        1.3134264843       -3.2973294397
guidesymcheck> suggest replacing atom       63 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26209 E=     -120.6406683872 steps=   99 RMS= 0.70072E-02                               t=     1591.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26210 E=     -119.2189753535 steps=   54 RMS= 0.70979E-02                               t=     1591.5
guidesymcheck> mean and sd:         0.3911897832        0.3250866819 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.3717348447        1.8771657032       -3.2705164094
      27        1.6670658070        2.4741813073       -3.8563356770
guidesymcheck> suggest replacing atom       27 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26211 E=     -119.9037603002 steps=   57 RMS= 0.67717E-02                               t=     1591.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26212 E=     -119.5768013298 steps=   59 RMS= 0.59824E-02                               t=     1591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26213 E=    -119.828609855152     steps=   72 RMS= 0.75853E-02 Markov E=    -120.991237144036     t=     1591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26214 E=    -119.114698565504     steps=  111 RMS= 0.74315E-02 Markov E=    -120.991237144036     t=     1591.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26215 E=    -119.275795850306     steps=  162 RMS= 0.65191E-02 Markov E=    -120.991237144036     t=     1591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26216 E=    -120.271079841858     steps=   99 RMS= 0.71454E-02 Markov E=    -120.991237144036     t=     1591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26217 E=    -120.388354963654     steps=  132 RMS= 0.71297E-02 Markov E=    -120.991237144036     t=     1591.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26218 E=    -120.106189949016     steps=   81 RMS= 0.72042E-02 Markov E=    -120.991237144036     t=     1592.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26219 E=    -120.986418243376     steps=   68 RMS= 0.49225E-02 Markov E=    -120.991237144036     t=     1592.0
guidesymopt> initial guidesym value for identity orientation=    -20.16406913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36736925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28861003     iterations=    11 aa      1.42774         1.27301        0.871940    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43146225     iterations=    12 aa    -0.439922E-01    -1.22194        -1.48421    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68664860     iterations=     9 aa    -0.857214       -0.268057       -0.729479    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77480814     iterations=     8 aa    -0.467539        -1.01443         1.38698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58460742     iterations=    13 aa    -0.346357         2.38880       -0.447687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33141685     iterations=    12 aa    -0.315444        -1.62857       -0.432812E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38109617     iterations=    12 aa    -0.621333E-02     2.29781       -0.213585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08628586     iterations=    10 aa      1.35705       -0.619277       -0.831185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43146225     iterations=    13 aa      1.05940       -0.385672        0.755633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68664860     iterations=     8 aa    -0.974112        0.517186        -2.17697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33141685     iterations=    20 aa     -1.97449       -0.407955        -1.72373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21884565     iterations=    14 aa    -0.438327        0.463746        -1.92919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13435043     iterations=    13 aa     0.296331        -2.07427        -1.89080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58460742     iterations=    16 aa    -0.506907       -0.828742        -2.18657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58460742     iterations=    13 aa     0.976488        0.501748         2.66310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36736925     iterations=     9 aa    -0.164522        0.152435         1.38514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33141685     iterations=    18 aa     -1.89769       -0.534145        -1.63559    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77480814     iterations=    11 aa     -1.00713       -0.186631       -0.345440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68664860     iterations=     8 aa    -0.980225        0.443527        -2.06449    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03052193     iterations=    10 aa     -1.10425       -0.221532         1.88087    
guidesymopt> BEST orientation guidesym value     -21.03052193     for aa     -1.104254144       -0.2215317161         1.880865821     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9864182     RMS=    0.4922514744E-02
guidesymcheck> mean and sd:         0.3709505101        0.2873532398 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3860310558        0.3247982617 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.4534031480        1.9269791229       -3.3878400382
      27        1.6632596566        2.4170690696       -3.8048191438
guidesymcheck> suggest replacing atom       27 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26220 E=     -119.2470282018 steps=   42 RMS= 0.73611E-02                               t=     1592.1
guidesymcheck> suggest replacing atom       62 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26221 E=     -119.5769834831 steps=   52 RMS= 0.55586E-02                               t=     1592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26222 E=    -119.947399539824     steps=  120 RMS= 0.56528E-02 Markov E=    -120.986418243376     t=     1592.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26223 E=    -121.081752931984     steps=   58 RMS= 0.62141E-02 Markov E=    -120.986418243376     t=     1592.2
guidesymopt> initial guidesym value for identity orientation=    -20.12359567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49379578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83261045     iterations=     9 aa    -0.122297        -1.10679        0.381380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12277195     iterations=    13 aa    -0.925210         1.16079        0.874939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83686791     iterations=     8 aa     -2.08728       -0.635297         2.10493    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87902679     iterations=    15 aa    -0.953756        0.212533         1.20711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49379578     iterations=    13 aa     0.697430         2.44801       -0.787255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40586194     iterations=     9 aa     -1.18178         1.68157       -0.242291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75124142     iterations=    20 aa     0.557030        -2.31360         1.30430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25285743     iterations=     8 aa    -0.149982        -1.65072        0.127030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25285743     iterations=    14 aa      1.30745        0.948320        -1.22335    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87902679     iterations=    17 aa    -0.381773        0.841548       -0.508105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35725850     iterations=    11 aa     0.900475       -0.329188        0.985039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40586194     iterations=     8 aa      1.17660       -0.825666E-01     1.23679    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87902679     iterations=    12 aa      2.31791         1.38302         1.30877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78828838     iterations=    20 aa      1.33510         1.71331        0.665941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48247118     iterations=    17 aa     -1.49774         1.50943        0.289967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75124142     iterations=     9 aa     0.982279        -1.30464        -2.71474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25285743     iterations=    11 aa    -0.813026E-01     1.49431        0.369206    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87902679     iterations=    12 aa      2.28931       -0.446744        0.719334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75124142     iterations=    11 aa     -1.31685         2.54580        -1.69507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48247118     iterations=    13 aa    -0.671030        -1.05423        -1.97541    
guidesymopt> BEST orientation guidesym value     -20.87902679     for aa      2.317910939         1.383019018         1.308768840     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0817529     RMS=    0.6214054157E-02
guidesymcheck> mean and sd:         0.4200321709        0.3663284251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.7071783263        1.7071783263       -3.2331352207
guidesymcheck> mean and sd:         0.3845424606        0.3004728253 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4171695304        1.6590002220       -3.4403454741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26224 E=    -120.809787024010     steps=   69 RMS= 0.68503E-02 Markov E=    -121.081752931984     t=     1592.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26225 E=    -119.828850532054     steps=  100 RMS= 0.74912E-02 Markov E=    -121.081752931984     t=     1592.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26226 E=    -119.908274933823     steps=  169 RMS= 0.61115E-02 Markov E=    -121.081752931984     t=     1592.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26227 E=    -119.969196654461     steps=  154 RMS= 0.72982E-02 Markov E=    -121.081752931984     t=     1592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26228 E=    -120.305164080643     steps=   69 RMS= 0.72517E-02 Markov E=    -121.081752931984     t=     1592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26229 E=    -119.117968443937     steps=  133 RMS= 0.69150E-02 Markov E=    -121.081752931984     t=     1592.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26230 E=    -120.236220760777     steps=  102 RMS= 0.59588E-02 Markov E=    -121.081752931984     t=     1592.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26231 E=    -119.151120602607     steps=  115 RMS= 0.66129E-02 Markov E=    -121.081752931984     t=     1592.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26232 E=    -120.448011108241     steps=   78 RMS= 0.69931E-02 Markov E=    -121.081752931984     t=     1592.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26233 E=    -121.080904123510     steps=   62 RMS= 0.73149E-02 Markov E=    -121.081752931984     t=     1592.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26234 E=    -120.436297175242     steps=  116 RMS= 0.54671E-02 Markov E=    -121.080904123510     t=     1592.9
guidesymopt> initial guidesym value for identity orientation=    -19.85845082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55727594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86438913     iterations=    11 aa     0.259169        -1.89383        0.395379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92384713     iterations=    15 aa      2.28368         1.34664        0.224727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41188146     iterations=    18 aa     0.127394        -2.21866       -0.672250    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55727594     iterations=    12 aa    -0.679958         2.43781         1.10331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71685643     iterations=     7 aa    -0.576113        0.416914       -0.646889    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55727594     iterations=    14 aa      2.11091        0.826805       -0.374128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22566785     iterations=     9 aa     0.333393         2.24110       -0.941077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92690163     iterations=     9 aa     -1.47953         2.33439       -0.447148    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55727594     iterations=    14 aa      2.10792        0.833113       -0.370879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22566785     iterations=    26 aa     -2.31936       -0.118689         1.07389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09009886     iterations=     9 aa     -2.73661       -0.167734        -1.93707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54458615     iterations=     7 aa      1.11350        0.137731       -0.979231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41188146     iterations=    27 aa     -1.10281        -2.17588        -1.19445    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41188146     iterations=    10 aa     0.430040         1.09731        -1.83936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12255529     iterations=    29 aa      2.18341        0.544619E-01    -2.03796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12255529     iterations=    20 aa      1.74416        0.769522        -1.56809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12255529     iterations=    14 aa     -2.04775       -0.434403E-01    -2.16813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85181783     iterations=     6 aa     -1.61275        0.594942        -2.01527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28902472     iterations=    22 aa     -2.45224        0.778130        -1.17722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92690163     iterations=    14 aa     -2.68592       -0.140306        0.196407    
guidesymopt> BEST orientation guidesym value     -20.55727594     for aa     -1.020460882        0.3513916587        -1.937592516     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4362972     RMS=    0.5467092197E-02
guidesymcheck> mean and sd:         0.4791966506        0.3622105164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8578967276        1.8578967276       -3.7205537828
guidesymcheck> mean and sd:         0.4613941626        0.3307837794 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26235 E=    -120.410973765324     steps=   85 RMS= 0.53443E-02 Markov E=    -120.436297175242     t=     1593.0
guidesymopt> initial guidesym value for identity orientation=    -19.81551801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69155543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69155543     iterations=    11 aa      1.91315        -2.05939        -1.34005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13751283     iterations=    10 aa     0.709533       -0.849357E-01     1.57258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08372063     iterations=    16 aa    -0.953495       -0.925233        -2.30233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24717636     iterations=    13 aa    -0.457235         1.17040       -0.735094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88441430     iterations=    12 aa     -1.80685        -2.33970        0.982140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13751283     iterations=     8 aa     -2.70147       -0.375160        0.794476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65218795     iterations=     9 aa     -1.79891        0.286743        0.179772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98471596     iterations=    10 aa     -1.85243        0.555371         1.99952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68542255     iterations=    14 aa     0.300939       -0.716053        0.708101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68029898     iterations=     8 aa     -1.79266        0.452514       -0.746991    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69155543     iterations=    11 aa     0.717553        -1.04720         2.64362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67283127     iterations=    11 aa     -1.25613       -0.721422        0.444161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60272864     iterations=    16 aa      1.88811        0.857141         2.03469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35958988     iterations=     8 aa      1.05695        0.871399        -2.92300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65218795     iterations=    12 aa     -1.14647        -1.95644         1.71380    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69155543     iterations=    11 aa    -0.989793         2.41490         1.17866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02779741     iterations=    19 aa     -1.43486         1.15163         1.44291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54781800     iterations=    12 aa    -0.284450        0.362044        -1.23316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13038383     iterations=    14 aa    -0.788428       -0.245694        0.526783E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13751283     iterations=    13 aa    -0.118458         2.56641       -0.472515    
guidesymopt> BEST orientation guidesym value     -20.69155543     for aa     0.7175534380        -1.047197857         2.643620059     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4109738     RMS=    0.5344328023E-02
guidesymcheck> mean and sd:         0.4464495871        0.3650155194 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7284996451        1.7284996451       -3.6333538157
guidesymcheck> mean and sd:         0.4312332955        0.3389217448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26236 E=    -120.256412900608     steps=  133 RMS= 0.61214E-02 Markov E=    -120.410973765324     t=     1593.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26237 E=    -120.430948309895     steps=  106 RMS= 0.72301E-02 Markov E=    -120.410973765324     t=     1593.2
guidesymopt> initial guidesym value for identity orientation=    -19.82993113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78700147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11845049     iterations=    15 aa      1.12508         2.34958        -1.29888    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50585676     iterations=    16 aa    -0.233147         1.25864         1.90730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14445269     iterations=    17 aa     -2.47101         1.01677        -2.37311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14445269     iterations=    15 aa     -1.20291        -1.26484        -1.03824    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78700147     iterations=    14 aa     0.592942        -1.05324         2.50879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88823677     iterations=    21 aa     -1.38938        0.628588       -0.569943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50585676     iterations=    12 aa      1.15292       -0.732969        -2.19316    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78700147     iterations=    12 aa    -0.701318E-01   -0.972783         1.46442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28172202     iterations=    16 aa     0.836397        0.190351         2.39788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50585676     iterations=     9 aa     -2.15158       -0.173758       -0.717929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58593889     iterations=     9 aa     -2.06648       -0.494144         1.94831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94907439     iterations=     9 aa      2.17757       -0.203923        -1.81156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14445269     iterations=    12 aa     -1.06865        -1.34596       -0.907583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14445269     iterations=    11 aa     -1.63554       -0.908271        -1.46560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77063279     iterations=    11 aa     0.343894        0.331190        0.123660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28172202     iterations=    13 aa     0.119013         2.55057       -0.479705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75705208     iterations=    10 aa      2.15636         1.81678       -0.529847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35523966     iterations=    13 aa      2.31200        0.577641         1.41878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28172202     iterations=    10 aa     0.817525        0.109189         2.22788    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78700147     iterations=    13 aa    -0.183792       -0.929303         1.23775    
guidesymopt> BEST orientation guidesym value     -20.78700147     for aa    -0.7013184231E-01   -0.9727827106         1.464420349     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4309483     RMS=    0.7230121560E-02
guidesymcheck> mean and sd:         0.4364250500        0.3485751040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5673204755        1.5673204755       -3.4931979156
guidesymcheck> mean and sd:         0.4322303430        0.3396014631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26238 E=    -120.430775512820     steps=  110 RMS= 0.74295E-02 Markov E=    -120.430948309895     t=     1593.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26239 E=    -120.081537438178     steps=   92 RMS= 0.73919E-02 Markov E=    -120.430775512820     t=     1593.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26240 E=    -120.449657177278     steps=   60 RMS= 0.75334E-02 Markov E=    -120.430775512820     t=     1593.4
guidesymopt> initial guidesym value for identity orientation=    -19.75546298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83106952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11654142     iterations=    29 aa     -1.87384        -2.66119         1.58423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32733285     iterations=    16 aa    -0.706392        -2.04789        0.677941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74402494     iterations=     9 aa    -0.252457       -0.371395        -2.48315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17114541     iterations=    15 aa     0.637397         2.33789       -0.668287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43381195     iterations=    12 aa     -2.60853        0.378632        0.696547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90509555     iterations=     8 aa     -1.70778        -1.70589         1.34418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85498669     iterations=     7 aa    -0.399230        -2.70184        0.457139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66094452     iterations=    17 aa     -2.44025        0.712293E-01    0.442853E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90509555     iterations=     7 aa     -2.07096       -0.726875        0.893725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43381195     iterations=    10 aa     0.279634       -0.599180       -0.209487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05765391     iterations=    10 aa     -1.52823       -0.920775        -1.45356    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83106952     iterations=    15 aa      1.79418         1.35115       -0.746341E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32733285     iterations=    10 aa     -1.01413         1.23002         2.74933    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83106952     iterations=     7 aa     0.774585        -1.04865         2.70224    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83106952     iterations=    20 aa      1.49112         1.68334        0.141575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03678998     iterations=     6 aa    -0.683690         1.06069        0.440295    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83106952     iterations=    14 aa    -0.993745        0.108435        -1.52427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04102305     iterations=    14 aa    -0.616895         2.18317       -0.672794    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83106952     iterations=    17 aa     -1.00210        0.170219        -1.63268    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83106952     iterations=    15 aa      2.31275        0.255973       -0.635960    
guidesymopt> BEST orientation guidesym value     -20.83106952     for aa     0.7745854047        -1.048649739         2.702244399     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4496572     RMS=    0.7533425845E-02
guidesymcheck> mean and sd:         0.4239089805        0.3399964036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6119936780        1.6119936780       -3.4648042615
guidesymcheck> mean and sd:         0.4206929824        0.3291493194 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26241 E=    -120.084907179576     steps=   87 RMS= 0.79786E-02 Markov E=    -120.449657177278     t=     1593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26242 E=    -120.049404870033     steps=  117 RMS= 0.69125E-02 Markov E=    -120.449657177278     t=     1593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26243 E=    -120.521384923638     steps=  107 RMS= 0.60725E-02 Markov E=    -120.449657177278     t=     1593.6
guidesymopt> initial guidesym value for identity orientation=    -19.47566064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32002983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83138297     iterations=    17 aa    -0.581949        0.579612        0.224394E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52163624     iterations=    14 aa      2.14930         1.81402       -0.352779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90738631     iterations=    15 aa     -2.33627        0.116965         2.11166    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32002983     iterations=    12 aa     0.698921       -0.152014         1.72547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22303192     iterations=    11 aa    -0.967666        0.747063        0.394895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22303192     iterations=     6 aa      1.91970         1.83177         1.83596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22303192     iterations=     9 aa    -0.910507        -2.03730        -1.38518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09587971     iterations=     8 aa     0.718927        0.527012       -0.515012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75664732     iterations=     9 aa     0.289015         1.78184        0.722886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22303192     iterations=    13 aa      1.32334         1.16134        -2.53613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51869398     iterations=    12 aa     -2.07066        0.514393         1.36903    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61613108     iterations=     6 aa    -0.512404        0.255340        -1.29370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71436051     iterations=    19 aa     -2.08701         1.91457        0.707740E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92643301     iterations=    13 aa      2.23922         2.05583        0.182387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75664732     iterations=     6 aa     -1.62137        0.225509        -1.69618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83138297     iterations=    23 aa    -0.917259       -0.752929         2.71202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09587971     iterations=    12 aa      1.07116       -0.344262        -2.24158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90738631     iterations=    17 aa     -1.77726       -0.477582        -1.93519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09587971     iterations=    10 aa     -2.48054        0.257937       -0.996417    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45819832     iterations=     7 aa     0.187260         2.27514         1.00841    
guidesymopt> BEST orientation guidesym value     -20.45819832     for aa     0.1872603125         2.275137656         1.008409859     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5213849     RMS=    0.6072519850E-02
guidesymcheck> mean and sd:         0.4504284585        0.4037906776 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.5297437791        2.5297437791       -3.4681970354
guidesymcheck> mean and sd:         0.4342730103        0.3631757805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.0507690011        4.5805127801       -3.4681970354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26244 E=    -119.842628966119     steps=   82 RMS= 0.54928E-02 Markov E=    -120.521384923638     t=     1593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26245 E=    -120.268465660572     steps=   70 RMS= 0.77242E-02 Markov E=    -120.521384923638     t=     1593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26246 E=    -119.110011113873     steps=  127 RMS= 0.67458E-02 Markov E=    -120.521384923638     t=     1593.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26247 E=    -120.003694351702     steps=  121 RMS= 0.72397E-02 Markov E=    -120.521384923638     t=     1593.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26248 E=    -120.481719542800     steps=  136 RMS= 0.79513E-02 Markov E=    -120.521384923638     t=     1593.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26249 E=    -120.161764763433     steps=  104 RMS= 0.56053E-02 Markov E=    -120.521384923638     t=     1594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26250 E=    -119.488836499180     steps=  126 RMS= 0.79912E-02 Markov E=    -120.521384923638     t=     1594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26251 E=    -120.434517328348     steps=   76 RMS= 0.66002E-02 Markov E=    -120.521384923638     t=     1594.1
guidesymopt> initial guidesym value for identity orientation=    -19.80831777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49229660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83106201     iterations=    13 aa     0.243279        -1.86156       -0.132721E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14506393     iterations=     9 aa     0.506394        0.964325        0.815230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86871001     iterations=     7 aa      2.36625        0.350863         1.73608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57707170     iterations=     6 aa     -1.06402       -0.172398         1.00669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41538816     iterations=    16 aa     -2.32228         1.91455         1.62594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90860497     iterations=    21 aa      2.40849       -0.607532        -2.32363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.41745397     iterations=     6 aa     -1.11352         1.70817        0.694356    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49229660     iterations=    11 aa    -0.318647       -0.854024        0.958221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22861136     iterations=    11 aa     0.458647E-01     2.23719       -0.472790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22861136     iterations=     9 aa     -1.02630       -0.751750        -2.42557    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12280742     iterations=    10 aa      2.21340        -1.80864         1.28626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41538816     iterations=     9 aa    -0.502490       -0.938229        0.881208    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49229660     iterations=    12 aa    -0.833361         1.07930        -2.91607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41538816     iterations=    18 aa     0.136902         2.31074         1.03573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90860497     iterations=    14 aa    -0.886351        -1.31289       -0.848917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22861136     iterations=    11 aa     -1.87141         1.28287        0.620055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86871001     iterations=     8 aa    -0.897977        0.949188        0.778395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12280742     iterations=     8 aa    -0.747669        -2.19876        0.357023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90860497     iterations=    13 aa     0.309734        -1.50498        0.416540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81037457     iterations=    14 aa    -0.363432E-01   -0.178986       -0.171552    
guidesymopt> BEST orientation guidesym value     -20.49229660     for aa    -0.8333614297         1.079298222        -2.916074318     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4345173     RMS=    0.6600215852E-02
guidesymcheck> mean and sd:         0.4748550177        0.4015078769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.1355808546        2.1355808546       -3.3213189315
guidesymcheck> mean and sd:         0.4673680310        0.3837478541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9854851772        4.1210660317       -3.3213189315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26252 E=    -120.035929993894     steps=  104 RMS= 0.63259E-02 Markov E=    -120.434517328348     t=     1594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26253 E=    -119.626974299359     steps=   73 RMS= 0.67745E-02 Markov E=    -120.434517328348     t=     1594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26254 E=    -119.729851997345     steps=  113 RMS= 0.64752E-02 Markov E=    -120.434517328348     t=     1594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26255 E=    -119.466434806258     steps=   67 RMS= 0.68177E-02 Markov E=    -120.434517328348     t=     1594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26256 E=    -119.431238142534     steps=   89 RMS= 0.65233E-02 Markov E=    -120.434517328348     t=     1594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26257 E=    -120.081649256981     steps=   81 RMS= 0.71515E-02 Markov E=    -120.434517328348     t=     1594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26258 E=    -119.288511350642     steps=  134 RMS= 0.57464E-02 Markov E=    -120.434517328348     t=     1594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26259 E=    -120.277139542997     steps=   83 RMS= 0.39086E-02 Markov E=    -120.434517328348     t=     1594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26260 E=    -119.096618047891     steps=  125 RMS= 0.74777E-02 Markov E=    -120.434517328348     t=     1594.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26261 E=    -119.901223735453     steps=   73 RMS= 0.74119E-02 Markov E=    -120.434517328348     t=     1594.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26262 E=    -119.849787826349     steps=   83 RMS= 0.69861E-02 Markov E=    -120.434517328348     t=     1594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26263 E=    -120.424544001430     steps=   58 RMS= 0.78338E-02 Markov E=    -120.434517328348     t=     1594.8
guidesymopt> initial guidesym value for identity orientation=    -19.76390473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63777082    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63777082     iterations=    18 aa    -0.979442        0.264991        -1.76345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71385099     iterations=    13 aa    -0.449406        -2.07809         1.80209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71385099     iterations=    16 aa     -1.59233        0.732905       -0.723719    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63777082     iterations=    17 aa      1.80712        -2.19574        -1.33229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97768352     iterations=    15 aa     -1.21720         1.31312         1.20463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11711252     iterations=     9 aa     0.640536        0.576565       -0.297157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58739857     iterations=     5 aa      1.06842        -1.02777        0.682088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87957242     iterations=    16 aa    -0.545524         3.13898        0.217464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46478416     iterations=    15 aa     0.167380         2.32485         1.01808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91248853     iterations=    22 aa      1.29248        0.211237         1.28184    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63777082     iterations=     9 aa     0.502156E-01    -1.00770         1.73072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22687386     iterations=    15 aa     -2.07258       -0.447148       -0.508475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.50186521     iterations=    12 aa     -1.14793       -0.118730        -2.58336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71244961     iterations=    20 aa      1.48937       -0.301231       -0.273677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.44686541     iterations=     7 aa      1.50159        0.225439        -1.65258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77348758     iterations=    10 aa     -2.71285       -0.113899       -0.434002    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97768352     iterations=     6 aa     0.863657         1.45440       -0.724706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64258930     iterations=    10 aa     -1.36814         2.41392       -0.512862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20459539     iterations=    10 aa      1.27599        0.172901         2.36720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71385099     iterations=     8 aa    -0.853759        -1.78024         1.52020    
guidesymopt> BEST orientation guidesym value     -20.63777082     for aa    -0.9794421868        0.2649905987        -1.763446477     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4245440     RMS=    0.7833773472E-02
guidesymcheck> mean and sd:         0.4640734013        0.3921946331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0471173674        2.0471173674       -3.3243530899
guidesymcheck> mean and sd:         0.4620929919        0.3884474977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9114344132        3.9585517806       -3.3243530899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26264 E=    -120.628033600210     steps=   83 RMS= 0.70364E-02 Markov E=    -120.424544001430     t=     1594.9
guidesymopt> initial guidesym value for identity orientation=    -19.54362192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18918599    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12443329     iterations=    18 aa    -0.305793        -2.20964       -0.821702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18918599     iterations=    13 aa     0.740931        0.725607        0.287314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12443329     iterations=    10 aa    -0.327511        0.985659       -0.458288    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.18918599     iterations=    13 aa     0.206593         1.11483         1.39057    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31935779     iterations=    21 aa    -0.679227         1.48546        -3.24038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84191557     iterations=    13 aa     -1.15572         1.18641        -1.17236    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.31935779     iterations=    10 aa    -0.407476         2.45042         1.03741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09469441     iterations=    11 aa     -2.49012        0.176756        0.862829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.50065757     iterations=     7 aa      1.36463       -0.452947E-01    0.337597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11928846     iterations=    12 aa     -2.35643        -1.11478         1.10170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18918599     iterations=    12 aa     -2.19156        0.786047        -1.08428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84191557     iterations=     8 aa     -1.46352       -0.567321        0.664744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85008857     iterations=    17 aa    -0.994978        -2.73238        0.746463E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85854903     iterations=    13 aa     -1.58767         1.06446         1.51056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71677068     iterations=     6 aa      2.85245       -0.416879        0.393783    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96084827     iterations=     7 aa     0.532312         1.34090        -1.24566    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.31935779     iterations=    13 aa    -0.977851        0.720711        -2.43252    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.31935779     iterations=    10 aa     0.682283        -1.07733         2.60180    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.31935779     iterations=    13 aa      2.03990        0.955823       -0.283483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12443329     iterations=    11 aa    -0.194431         1.03454       -0.703150    
guidesymopt> BEST orientation guidesym value     -20.31935779     for aa    -0.4074756103         2.450415555         1.037411734     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6280336     RMS=    0.7036431977E-02
guidesymcheck> mean and sd:         0.4825191939        0.3695645393 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8357840997        1.8357840997       -3.3182411957
guidesymcheck> mean and sd:         0.4730871403        0.3593605147 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8284183769        3.6642024766       -3.3182411957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26265 E=    -120.285243545706     steps=   98 RMS= 0.68071E-02 Markov E=    -120.628033600210     t=     1595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26266 E=    -120.494905367225     steps=   71 RMS= 0.67570E-02 Markov E=    -120.628033600210     t=     1595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26267 E=    -119.897226999715     steps=   95 RMS= 0.76123E-02 Markov E=    -120.628033600210     t=     1595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26268 E=    -120.608543091183     steps=  106 RMS= 0.77458E-02 Markov E=    -120.628033600210     t=     1595.1
guidesymopt> initial guidesym value for identity orientation=    -19.62363829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13213792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34552057     iterations=    19 aa     0.267357        -1.10032         2.06740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87125731     iterations=    12 aa      2.09670        0.257432        -1.94109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82313731     iterations=    12 aa     -1.47662        0.428300       -0.362634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70254180     iterations=    15 aa      1.92559        -2.31886        0.346124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13213792     iterations=    12 aa     -1.11576       -0.413330         2.10417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83603777     iterations=    23 aa     0.961787       -0.140078        -1.62932    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.34552057     iterations=     8 aa      1.12427         1.95152        0.402515    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.34552057     iterations=    20 aa      2.31312        0.871863E-01   -0.686060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49625419     iterations=     5 aa     0.411729       -0.104902       -0.102509E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64437116     iterations=     8 aa    -0.251183E-01    -1.03996        -2.45686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82313731     iterations=    15 aa     -1.18551         1.12779        -1.10937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87064276     iterations=    11 aa     0.763944        -1.32943         1.26208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.46086859     iterations=    12 aa     0.448815         1.20006       -0.475453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08094031     iterations=    14 aa    -0.998083         1.38987         2.79323    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.34552057     iterations=    16 aa      1.61705         1.52545        0.849489E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08094031     iterations=     9 aa    -0.912707        -1.91822        0.713648    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.34552057     iterations=     9 aa      2.22753        0.452997       -0.518414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70254180     iterations=    11 aa     0.142613        0.209845       -0.318943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60643381     iterations=     9 aa    -0.307820         2.35523        -1.90889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94421636     iterations=     8 aa      1.45680        0.831737        -2.35151    
guidesymopt> BEST orientation guidesym value     -20.34552057     for aa     0.2673574105        -1.100324775         2.067397727     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6085431     RMS=    0.7745754563E-02
guidesymcheck> mean and sd:         0.4367643528        0.3277239445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8020095068        1.8020095068       -3.4163212989
guidesymcheck> mean and sd:         0.4500552621        0.3552107817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9912027836        3.7932122904       -3.4163212989
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26269 E=    -120.337812038807     steps=   68 RMS= 0.65467E-02 Markov E=    -120.608543091183     t=     1595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26270 E=    -118.772975296912     steps=   92 RMS= 0.68360E-02 Markov E=    -120.608543091183     t=     1595.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26271 E=    -120.406102882177     steps=   70 RMS= 0.60450E-02 Markov E=    -120.608543091183     t=     1595.3
guidesymopt> initial guidesym value for identity orientation=    -19.79090752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42197395    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42197395     iterations=     8 aa      2.37006         1.10014         1.23050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58201616     iterations=    10 aa     -1.17351       -0.368401        -2.00440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39834591     iterations=    10 aa    -0.453441       -0.845046        0.748183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96531052     iterations=    11 aa     -1.32212         1.47794         1.35737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98239453     iterations=    14 aa      1.81816        0.784833        -2.86690    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42197395     iterations=    16 aa    -0.334424        0.870320       -0.665126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86031079     iterations=     7 aa      1.41456        -1.08000        -2.25459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87683801     iterations=     8 aa    -0.858297        0.646807       -0.114975    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42197395     iterations=    19 aa      1.80756        -1.31995        0.234651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61468907     iterations=     8 aa     0.366938         1.00677         2.42017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96531052     iterations=    17 aa     0.753918E-01     1.76354        0.287492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98511956     iterations=     7 aa     0.117987        0.212426       -0.533456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64518257     iterations=    15 aa     -2.24168       -0.221326        -1.80729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20292346     iterations=    32 aa     -2.39678       -0.476745E-01    0.817539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86031079     iterations=    14 aa     0.436055E-01     1.45026         1.32873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39834591     iterations=    15 aa      2.33100       -0.568122       -0.957848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20745174     iterations=    22 aa      1.16434        0.512291         2.36989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66130863     iterations=     9 aa    -0.210621        0.737537        -1.45251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98511956     iterations=    16 aa     -3.05394        0.564743       -0.374062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77755965     iterations=     7 aa    -0.596398       -0.157335E-01   -0.321686E-01
guidesymopt> BEST orientation guidesym value     -20.42197395     for aa    -0.3563609707        0.8586525799       -0.6159799015     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4061029     RMS=    0.6044951421E-02
guidesymcheck> mean and sd:         0.4545884477        0.3321037628 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4489998334        0.3134959004 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26272 E=    -120.540614532852     steps=   97 RMS= 0.44714E-02 Markov E=    -120.406102882177     t=     1595.4
guidesymopt> initial guidesym value for identity orientation=    -19.93553873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88937381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83364974     iterations=    12 aa     0.154357        -1.06724        0.689937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88937381     iterations=    11 aa    -0.596528        0.658766       -0.166421E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01576642     iterations=     7 aa    -0.100862       -0.499094E-01    -1.18427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28692409     iterations=    14 aa     -1.00281        0.980570        -2.68118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97828986     iterations=    16 aa     0.244153       -0.222021E-01     1.35873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98913644     iterations=    11 aa     -2.17032       -0.768493        -1.33205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28692409     iterations=    13 aa    -0.910706       -0.364357       -0.645673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17196166     iterations=    11 aa    -0.717123         1.01925         2.62516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21999561     iterations=     9 aa      1.84407       -0.730145         1.31323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17196166     iterations=    10 aa     0.695194        0.540881       -0.153665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69982407     iterations=    11 aa     0.341752        -2.25256         1.83002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20060676     iterations=     8 aa     -2.02471       -0.218718        -2.12505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39987487     iterations=    15 aa    -0.510868        0.933830       -0.924548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21999561     iterations=    13 aa    -0.724332         1.18560        0.497043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98664862     iterations=     9 aa      3.04069       -0.290602         1.10433    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88937381     iterations=    10 aa     -1.03795       -0.222972         1.92931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12017414     iterations=    26 aa     0.974044       -0.951070        -2.43183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46607461     iterations=     9 aa     0.267840        -1.01994       -0.783404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28692409     iterations=    12 aa    -0.439508       -0.880120        0.692592    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88937381     iterations=    21 aa     0.423267E-01    0.978855        -1.44718    
guidesymopt> BEST orientation guidesym value     -20.88937381     for aa     0.3683205865         1.012080696        -2.001192912     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5406145     RMS=    0.4471447513E-02
guidesymcheck> mean and sd:         0.4040389714        0.3288064539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4394485090        0.3936716422 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26273 E=    -120.799660790387     steps=   72 RMS= 0.55227E-02 Markov E=    -120.540614532852     t=     1595.5
guidesymopt> initial guidesym value for identity orientation=    -20.04447646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84853812    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98879338     iterations=    21 aa    -0.258637         1.32338        0.509240    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66412171     iterations=    11 aa     -1.32159        -1.90504         1.21977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05154641     iterations=    14 aa     0.498936        -1.97780        -1.84402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19542989     iterations=    14 aa     0.222763        0.888306         1.18085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27097153     iterations=     7 aa      1.07587        -1.25777         1.16893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47994373     iterations=    10 aa     -1.08580        0.541217        -2.06407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70688768     iterations=     7 aa     -1.80583         1.18713        0.384918    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84853812     iterations=    17 aa     -1.46398        -2.20971        -1.26298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86307131     iterations=     9 aa      1.85341       -0.298411         1.22061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19542989     iterations=     8 aa     -2.38010        0.834303       -0.990688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13515439     iterations=    16 aa    -0.916531        -2.38074        0.496254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05154641     iterations=     8 aa    -0.421806         1.88371        -1.97816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27097153     iterations=     8 aa     -1.38351        -1.01353        -1.39695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70688768     iterations=    12 aa    -0.575326         2.09361       -0.455067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05154641     iterations=    10 aa     -1.32799        0.838794       -0.831730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90893165     iterations=    11 aa    -0.416733        0.254652E-01     1.59036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14669162     iterations=    10 aa     -1.16112        0.863969         1.10639    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84853812     iterations=    17 aa      2.18379         1.66361         1.33843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19542989     iterations=    14 aa     0.409218E-01    0.960593         1.55589    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13515439     iterations=     8 aa    -0.432524        0.844948         2.73840    
guidesymopt> BEST orientation guidesym value     -20.84853812     for aa     -1.463978171        -2.209712040        -1.262975402     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7996608     RMS=    0.5522694615E-02
guidesymcheck> mean and sd:         0.4652892318        0.4206295540 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4172130621        0.3416772570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26274 E=    -119.728693874734     steps=  109 RMS= 0.69503E-02 Markov E=    -120.799660790387     t=     1595.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26275 E=    -120.283952847313     steps=   78 RMS= 0.59169E-02 Markov E=    -120.799660790387     t=     1595.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26276 E=    -120.799005465316     steps=   67 RMS= 0.74007E-02 Markov E=    -120.799660790387     t=     1595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26277 E=    -120.537332320427     steps=  134 RMS= 0.69294E-02 Markov E=    -120.799005465316     t=     1595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26278 E=    -119.603138817298     steps=  103 RMS= 0.69210E-02 Markov E=    -120.799005465316     t=     1595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26279 E=    -120.713453438992     steps=   63 RMS= 0.74005E-02 Markov E=    -120.799005465316     t=     1595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26280 E=    -120.796552410191     steps=  105 RMS= 0.77225E-02 Markov E=    -120.799005465316     t=     1595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26281 E=    -120.136544402844     steps=   90 RMS= 0.73026E-02 Markov E=    -120.799005465316     t=     1595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26282 E=    -119.329598973005     steps=  121 RMS= 0.78046E-02 Markov E=    -120.799005465316     t=     1596.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26283 E=    -119.375453040196     steps=   90 RMS= 0.71292E-02 Markov E=    -120.799005465316     t=     1596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26284 E=    -120.175633527168     steps=   94 RMS= 0.67150E-02 Markov E=    -120.799005465316     t=     1596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26285 E=    -120.049126129547     steps=   75 RMS= 0.62916E-02 Markov E=    -120.799005465316     t=     1596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26286 E=    -119.774459771317     steps=   96 RMS= 0.65111E-02 Markov E=    -120.799005465316     t=     1596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26287 E=    -120.244032163210     steps=   82 RMS= 0.73822E-02 Markov E=    -120.799005465316     t=     1596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26288 E=    -120.094694531991     steps=  155 RMS= 0.65809E-02 Markov E=    -120.799005465316     t=     1596.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26289 E=    -120.066587205502     steps=  117 RMS= 0.76255E-02 Markov E=    -120.799005465316     t=     1596.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26290 E=    -119.902277561986     steps=  101 RMS= 0.71798E-02 Markov E=    -120.799005465316     t=     1596.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26291 E=    -120.087426489119     steps=   89 RMS= 0.66057E-02 Markov E=    -120.799005465316     t=     1596.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26292 E=    -120.539519695180     steps=   75 RMS= 0.74132E-02 Markov E=    -120.799005465316     t=     1596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26293 E=    -120.797572224887     steps=  104 RMS= 0.68993E-02 Markov E=    -120.799005465316     t=     1596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26294 E=    -120.354213919411     steps=  122 RMS= 0.73903E-02 Markov E=    -120.797572224887     t=     1596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26295 E=    -120.673455295371     steps=   85 RMS= 0.76956E-02 Markov E=    -120.797572224887     t=     1596.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26296 E=    -120.406442661434     steps=   79 RMS= 0.42953E-02 Markov E=    -120.797572224887     t=     1596.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26297 E=    -120.254910145738     steps=   88 RMS= 0.46875E-02 Markov E=    -120.797572224887     t=     1596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26298 E=    -119.608540909017     steps=   98 RMS= 0.52294E-02 Markov E=    -120.797572224887     t=     1596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26299 E=    -120.296587112591     steps=   88 RMS= 0.69092E-02 Markov E=    -120.797572224887     t=     1597.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26300 E=    -120.799770738406     steps=   90 RMS= 0.63714E-02 Markov E=    -120.797572224887     t=     1597.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26301 E=    -119.713692966484     steps=   95 RMS= 0.71527E-02 Markov E=    -120.799770738406     t=     1597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26302 E=    -120.797061631090     steps=   85 RMS= 0.79953E-02 Markov E=    -120.799770738406     t=     1597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26303 E=    -120.037909646296     steps=  122 RMS= 0.73014E-02 Markov E=    -120.797061631090     t=     1597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26304 E=    -119.647779308523     steps=   75 RMS= 0.65456E-02 Markov E=    -120.797061631090     t=     1597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26305 E=    -119.737153073535     steps=   93 RMS= 0.52705E-02 Markov E=    -120.797061631090     t=     1597.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26306 E=    -120.213282904844     steps=  101 RMS= 0.65452E-02 Markov E=    -120.797061631090     t=     1597.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26307 E=    -120.799798443695     steps=   77 RMS= 0.54380E-02 Markov E=    -120.797061631090     t=     1597.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26308 E=    -120.183115671690     steps=   55 RMS= 0.56419E-02 Markov E=    -120.799798443695     t=     1597.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26309 E=    -119.531227308471     steps=  147 RMS= 0.74788E-02 Markov E=    -120.799798443695     t=     1597.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26310 E=    -119.464675247323     steps=   94 RMS= 0.69029E-02 Markov E=    -120.799798443695     t=     1597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26311 E=    -119.608569269673     steps=  107 RMS= 0.68811E-02 Markov E=    -120.799798443695     t=     1597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26312 E=    -120.057962686060     steps=  110 RMS= 0.70320E-02 Markov E=    -120.799798443695     t=     1597.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26313 E=    -120.761346041482     steps=   52 RMS= 0.65824E-02 Markov E=    -120.799798443695     t=     1597.7
guidesymopt> initial guidesym value for identity orientation=    -20.10613905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75838213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86758371     iterations=    20 aa    -0.258486        -2.37675       -0.893930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22032945     iterations=    16 aa     -1.94073         1.99673        -1.29396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15593600     iterations=    25 aa    -0.502950        -2.54798        0.624675    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22032945     iterations=    27 aa     0.161700        0.932723         1.32651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05192339     iterations=    13 aa     0.790450         1.12359       -0.858104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22032945     iterations=    10 aa     0.969580       -0.178717        -1.61479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05192339     iterations=    10 aa     0.447727        -1.79182        0.493225    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86758371     iterations=    12 aa    -0.821339        0.445258        0.603842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54107840     iterations=     8 aa    -0.881806       -0.436871       -0.404557    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86758371     iterations=    11 aa    -0.787308        0.492870        0.487940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75838213     iterations=    19 aa     -1.03812         1.88418       -0.168088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94712968     iterations=    10 aa     0.264583        -1.05087        0.810144    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86758371     iterations=    12 aa      1.70083        -1.43613        0.132938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86961431     iterations=     9 aa    -0.548278       -0.269735E-01   -0.828154E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75838213     iterations=    12 aa     -2.33044        0.788157E-01    0.983322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90413139     iterations=     9 aa    -0.299809       -0.976327       -0.497028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54107840     iterations=     8 aa    -0.902968       -0.399358       -0.484507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54107840     iterations=    14 aa     -1.02087       -0.115377        -1.03967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22032945     iterations=    12 aa     -2.17073       -0.749719       -0.371661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78856705     iterations=     8 aa     -2.30907        -1.07010        0.655480    
guidesymopt> BEST orientation guidesym value     -20.86758371     for aa    -0.8213387876        0.4452577159        0.6038416040     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7613460     RMS=    0.6582417963E-02
guidesymcheck> mean and sd:         0.4180029159        0.3418776174 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4576847538        0.4102397812 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26314 E=    -119.193953479375     steps=   73 RMS= 0.78293E-02 Markov E=    -120.761346041482     t=     1597.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26315 E=    -119.840602143053     steps=  167 RMS= 0.76988E-02 Markov E=    -120.761346041482     t=     1597.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26316 E=    -120.353059069246     steps=   78 RMS= 0.79772E-02 Markov E=    -120.761346041482     t=     1598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26317 E=    -119.718695695958     steps=  103 RMS= 0.69525E-02 Markov E=    -120.761346041482     t=     1598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26318 E=    -119.970736518662     steps=  114 RMS= 0.74539E-02 Markov E=    -120.761346041482     t=     1598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26319 E=    -120.663154144935     steps=   78 RMS= 0.57012E-02 Markov E=    -120.761346041482     t=     1598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26320 E=    -120.763407809208     steps=  103 RMS= 0.44914E-02 Markov E=    -120.761346041482     t=     1598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26321 E=    -119.581460416504     steps=   90 RMS= 0.71800E-02 Markov E=    -120.763407809208     t=     1598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26322 E=    -120.863979532250     steps=   96 RMS= 0.74083E-02 Markov E=    -120.763407809208     t=     1598.3
guidesymopt> initial guidesym value for identity orientation=    -19.80596927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06798823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61819739     iterations=    10 aa      1.14720       -0.775861         2.09182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60550404     iterations=    11 aa     0.132939         1.60565         2.37620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76289444     iterations=    15 aa     -2.14721         2.32814       -0.271770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06798823     iterations=    12 aa    -0.640549        0.632134        0.696714E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67496796     iterations=     7 aa     -1.37534        -2.46541         1.06428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89476621     iterations=    13 aa     0.835363         1.75957        -1.19369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21097825     iterations=    14 aa     -1.08398        0.246367        -1.67204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21097825     iterations=     8 aa    -0.897547       -0.401688       -0.503473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63325333     iterations=     9 aa    -0.453899        0.439197        -1.63763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67496796     iterations=    11 aa     0.511479       -0.564136       -0.954342    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58965487     iterations=    11 aa     0.184491       -0.804446         1.31524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92231444     iterations=    14 aa    -0.707957         2.97376        0.143491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21097825     iterations=    16 aa      2.27937        0.954734E-02   -0.766791    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06798823     iterations=    12 aa     0.826277        -2.11909       -0.410283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55036570     iterations=    14 aa    -0.845913         1.96456       -0.276190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21097825     iterations=     9 aa      1.78079         1.24241       -0.979282E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91331255     iterations=    15 aa     0.188490        -2.34778         1.26342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67496796     iterations=    14 aa     0.496358       -0.582721        -1.01315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96238242     iterations=    15 aa      1.03651       -0.619348        -2.52750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55036570     iterations=    12 aa    -0.570923E-01    -1.09303        -1.25732    
guidesymopt> BEST orientation guidesym value     -21.06798823     for aa     0.8262770416        -2.119092851       -0.4102826378     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8639795     RMS=    0.7408338422E-02
guidesymcheck> mean and sd:         0.4147518170        0.3906173186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6278728321        1.6278728321       -3.5280350121
guidesymcheck> mean and sd:         0.3791821255        0.3258145380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26323 E=    -118.481851060114     steps=  117 RMS= 0.66878E-02 Markov E=    -120.863979532250     t=     1598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26324 E=    -119.625262336792     steps=  103 RMS= 0.68043E-02 Markov E=    -120.863979532250     t=     1598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26325 E=    -119.625199604281     steps=   67 RMS= 0.76398E-02 Markov E=    -120.863979532250     t=     1598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26326 E=    -119.752590103404     steps=   65 RMS= 0.60384E-02 Markov E=    -120.863979532250     t=     1598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26327 E=    -119.812040757884     steps=  121 RMS= 0.70830E-02 Markov E=    -120.863979532250     t=     1598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26328 E=    -120.391070972956     steps=   66 RMS= 0.75876E-02 Markov E=    -120.863979532250     t=     1598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26329 E=    -119.716978884636     steps=  100 RMS= 0.60682E-02 Markov E=    -120.863979532250     t=     1598.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26330 E=    -120.178067683820     steps=   84 RMS= 0.67452E-02 Markov E=    -120.863979532250     t=     1598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26331 E=    -120.342485712169     steps=  128 RMS= 0.75402E-02 Markov E=    -120.863979532250     t=     1598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26332 E=    -120.863834262924     steps=   53 RMS= 0.71815E-02 Markov E=    -120.863979532250     t=     1598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26333 E=    -119.542042342421     steps=   78 RMS= 0.63490E-02 Markov E=    -120.863834262924     t=     1598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26334 E=    -119.941418400707     steps=  120 RMS= 0.53060E-02 Markov E=    -120.863834262924     t=     1599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26335 E=    -120.277393612072     steps=   99 RMS= 0.63634E-02 Markov E=    -120.863834262924     t=     1599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26336 E=    -119.891335182887     steps=   96 RMS= 0.77851E-02 Markov E=    -120.863834262924     t=     1599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26337 E=    -119.060121767636     steps=   52 RMS= 0.74117E-02 Markov E=    -120.863834262924     t=     1599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26338 E=    -120.863486380649     steps=   71 RMS= 0.75773E-02 Markov E=    -120.863834262924     t=     1599.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26339 E=    -120.711640020779     steps=   61 RMS= 0.68252E-02 Markov E=    -120.863486380649     t=     1599.2
guidesymopt> initial guidesym value for identity orientation=    -19.94885192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05385849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86830964     iterations=     8 aa     0.346999       -0.250419        -1.07602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10591343     iterations=    10 aa      1.40753       -0.953462         1.55892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64980348     iterations=     7 aa      1.47811        -1.31256        -1.59549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21570580     iterations=    26 aa      2.30590       -0.911708        -1.14870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31484139     iterations=    10 aa      1.20399        0.810538         2.38946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07590826     iterations=    13 aa     -2.99380        0.116455        0.180665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07590826     iterations=     7 aa     0.256485E-01   -0.198731        -1.38476    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05385849     iterations=    22 aa      1.74209        -1.40517        0.153418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01586644     iterations=     8 aa     -2.79711         1.28247       -0.304531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21570580     iterations=    11 aa     -1.62972         2.17508         1.39783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29021849     iterations=    11 aa     0.227218         1.36562       -0.693256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29021849     iterations=     8 aa      2.14156       -0.249459         1.61370    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05385849     iterations=    11 aa    -0.867448        0.350333        0.809548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29021849     iterations=    15 aa     0.475481        -1.72690        0.299807E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05385849     iterations=    14 aa      1.47222        -1.68024       -0.344139E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10591343     iterations=    14 aa      1.41408         1.17311        -1.27350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71288216     iterations=     7 aa     0.515150        -1.76117         1.08838    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05385849     iterations=    14 aa     -1.82336        -2.05987        -1.33612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90865983     iterations=     6 aa    -0.197555        0.807895        -2.59715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21570580     iterations=    11 aa    -0.624133       -0.723958        0.227457    
guidesymopt> BEST orientation guidesym value     -21.05385849     for aa      1.472215512        -1.680235066       -0.3441388148E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7116400     RMS=    0.6825212489E-02
guidesymcheck> mean and sd:         0.3790564906        0.3353450424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4429127274        1.4429127274       -3.3446939232
guidesymcheck> mean and sd:         0.3628751083        0.3121477244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4342593439        1.6863388828       -2.6391551259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26340 E=    -119.237383284446     steps=  127 RMS= 0.70685E-02 Markov E=    -120.711640020779     t=     1599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26341 E=    -120.865760173559     steps=   75 RMS= 0.76702E-02 Markov E=    -120.711640020779     t=     1599.4
guidesymopt> initial guidesym value for identity orientation=    -19.94314042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21867748    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21867748     iterations=     9 aa      2.37256       -0.104525        0.797581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39943749     iterations=    20 aa    -0.200558        -1.10427        -1.47870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86794365     iterations=    10 aa    -0.979599        0.294977         2.84852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04734853     iterations=     9 aa     -2.86589        -1.51073        0.831645E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21867748     iterations=    11 aa    -0.258854        0.896773       -0.887407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80172733     iterations=    14 aa     -1.64570         2.12671        0.856742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87188535     iterations=    11 aa     -1.51315         1.18743        -1.09301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93480056     iterations=     8 aa    -0.661700E-01    -1.99899        0.808640E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93480056     iterations=    11 aa      1.78731       -0.429424        -2.83229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39943749     iterations=    16 aa     0.491533         2.24836       -0.957975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18840750     iterations=     9 aa    -0.219668        -2.29730         1.00668    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21867748     iterations=    22 aa      2.18812       -0.701141        0.534598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18182263     iterations=    11 aa      1.09001         1.56165         1.48623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18182263     iterations=     6 aa     0.963027        -1.61929        -1.43295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28123958     iterations=    16 aa      2.30042        0.184527E-01   -0.749750    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21867748     iterations=    13 aa     0.242174        -2.32511       -0.687777    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21867748     iterations=    15 aa    -0.881197        0.307456        0.886230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93340227     iterations=    16 aa    -0.460988E-01    0.228187         1.60306    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21867748     iterations=    18 aa      2.33073       -0.287813        0.721994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39943749     iterations=    13 aa    -0.841046        -1.04107        -2.34185    
guidesymopt> BEST orientation guidesym value     -21.21867748     for aa    -0.8811971388        0.3074561969        0.8862299306     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8657602     RMS=    0.7670175153E-02
guidesymcheck> mean and sd:         0.3558640423        0.3124825276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3854404493        0.3732949492 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5905475801        2.6705175242       -3.3029792233
       2        1.5954339285        2.3246823990       -3.5318456853
guidesymcheck> suggest replacing atom        2 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26342 E=     -119.2977146300 steps=   59 RMS= 0.56337E-02                               t=     1599.4
guidesymcheck> suggest replacing atom       63 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26343 E=     -120.0332804562 steps=   45 RMS= 0.58489E-02                               t=     1599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26344 E=    -120.330494752486     steps=   68 RMS= 0.79623E-02 Markov E=    -120.865760173559     t=     1599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26345 E=    -120.863768362816     steps=   55 RMS= 0.69069E-02 Markov E=    -120.865760173559     t=     1599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26346 E=    -119.780542908424     steps=  215 RMS= 0.76083E-02 Markov E=    -120.863768362816     t=     1599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26347 E=    -119.475539116566     steps=  128 RMS= 0.70335E-02 Markov E=    -120.863768362816     t=     1599.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26348 E=    -120.863838702447     steps=   56 RMS= 0.78161E-02 Markov E=    -120.863768362816     t=     1599.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26349 E=    -118.920726412173     steps=  132 RMS= 0.67768E-02 Markov E=    -120.863838702447     t=     1599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26350 E=    -119.723959404409     steps=  109 RMS= 0.79935E-02 Markov E=    -120.863838702447     t=     1599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26351 E=    -118.989942799462     steps=   84 RMS= 0.63465E-02 Markov E=    -120.863838702447     t=     1599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26352 E=    -120.864444590996     steps=   58 RMS= 0.78059E-02 Markov E=    -120.863838702447     t=     1600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26353 E=    -120.062250859381     steps=   69 RMS= 0.67581E-02 Markov E=    -120.864444590996     t=     1600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26354 E=    -120.225433797069     steps=   96 RMS= 0.66888E-02 Markov E=    -120.864444590996     t=     1600.1
guidesymopt> initial guidesym value for identity orientation=    -20.05511546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20417108    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07536473     iterations=    10 aa      2.03591       -0.991522        0.401383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13258949     iterations=    15 aa      1.63929       -0.805404         2.02879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29519446     iterations=    16 aa     -2.43374        0.227216       -0.746753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98836154     iterations=    10 aa      1.29948       -0.580329       -0.291385    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07536473     iterations=    10 aa      1.96972         2.10374         1.40255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85300286     iterations=     7 aa     -2.54383        -1.29822       -0.311443    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07536473     iterations=     9 aa      1.96355        -1.10921        0.336483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36312481     iterations=    15 aa     0.316054        0.870431        0.605622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90123011     iterations=    11 aa     -1.17487        -2.68633        0.629365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50313111     iterations=    10 aa     0.431814         1.01738         1.03026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61314392     iterations=    15 aa     -2.13083        0.738862        0.500933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76508577     iterations=    11 aa    -0.823957         2.42191         1.74524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61314392     iterations=    21 aa    -0.486818        -1.07778        -2.19201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50313111     iterations=     8 aa    -0.962337        -1.92331        0.606837    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29519446     iterations=    11 aa     0.912860       -0.500459        -2.19066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94947885     iterations=    15 aa      1.09002         1.28551        -1.74135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96182547     iterations=    11 aa     -1.33299        -1.52151        -1.82729    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07536473     iterations=    12 aa    -0.390404        0.834866       -0.573347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95461500     iterations=     9 aa    -0.633534        -1.15978       -0.931742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61314392     iterations=    13 aa     -2.23101        0.486240        0.626331    
guidesymopt> BEST orientation guidesym value     -21.07536473     for aa      1.969715532         2.103742948         1.402545227     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2254338     RMS=    0.6688821733E-02
guidesymcheck> mean and sd:         0.3976405253        0.3408420090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5296905777        1.5296905777       -3.4196404229
guidesymcheck> mean and sd:         0.3520308966        0.2628177159 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26355 E=    -119.591241146245     steps=  115 RMS= 0.75259E-02 Markov E=    -120.225433797069     t=     1600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26356 E=    -119.291253070613     steps=  134 RMS= 0.60994E-02 Markov E=    -120.225433797069     t=     1600.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26357 E=    -120.124073401740     steps=  103 RMS= 0.76895E-02 Markov E=    -120.225433797069     t=     1600.3
guidesymopt> initial guidesym value for identity orientation=    -20.19282619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90138077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94570582     iterations=     9 aa     0.549633        0.977886        0.144345    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90138077     iterations=    15 aa     -1.06179       -0.906504         2.74763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13265703     iterations=    14 aa     -2.39120        0.661883       -0.937000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05140181     iterations=    11 aa      2.23410        0.321020         2.02234    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91992330     iterations=     7 aa    -0.894843        -1.28110        -1.72571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13265703     iterations=    10 aa     -2.39793        0.185067       -0.768265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09486102     iterations=     9 aa    -0.242615         1.77377        0.592726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53218636     iterations=    13 aa    -0.716975       -0.563052        0.497335E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90138077     iterations=    16 aa    -0.296493        0.920782       -0.791602    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90138077     iterations=    15 aa    -0.160307        0.977575        -1.06504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07784555     iterations=     8 aa    -0.733089        -1.64381       -0.452140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71376942     iterations=    10 aa    -0.208333        -1.67177        0.562925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05140181     iterations=    13 aa     0.388845         1.46352       -0.785958    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90138077     iterations=     9 aa     0.912995E-01     1.04419        -1.51934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07784555     iterations=    10 aa    -0.488052         1.31926        0.767918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11380810     iterations=     7 aa     0.729872        -1.12955       -0.805646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13265703     iterations=    12 aa      1.84820        -2.18749         1.32422    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90138077     iterations=    14 aa    -0.581391        0.739389       -0.136480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59215803     iterations=    11 aa     0.423292       -0.863771       -0.289141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53827895     iterations=    14 aa     -1.39843         1.79327       -0.867433E-01
guidesymopt> BEST orientation guidesym value     -20.90138077     for aa     0.9129946228E-01     1.044192576        -1.519341636     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1240734     RMS=    0.7689461076E-02
guidesymcheck> mean and sd:         0.3951033191        0.3049625179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4189235937        0.3402832419 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26358 E=    -119.838839144867     steps=   69 RMS= 0.73595E-02 Markov E=    -120.124073401740     t=     1600.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26359 E=    -119.111528168631     steps=   75 RMS= 0.72658E-02 Markov E=    -120.124073401740     t=     1600.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26360 E=    -120.043909021843     steps=   82 RMS= 0.63313E-02 Markov E=    -120.124073401740     t=     1600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26361 E=    -119.760950898288     steps=   98 RMS= 0.78386E-02 Markov E=    -120.124073401740     t=     1600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26362 E=    -119.926756054751     steps=   87 RMS= 0.54324E-02 Markov E=    -120.124073401740     t=     1600.6
guidesymopt> initial guidesym value for identity orientation=    -19.98474396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16681096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95380147     iterations=    15 aa      1.08478        0.605235         1.00921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29532393     iterations=     6 aa     -2.21483        0.624744        -1.09400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47207040     iterations=    21 aa     -1.48780         2.28940         1.37936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04867058     iterations=    20 aa    -0.519826E-01   -0.359129E-01    -1.54348    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16681096     iterations=     9 aa    -0.710176E-01    -2.36725       -0.825895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02559709     iterations=     9 aa     -2.95613       -0.573706        0.452102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99370030     iterations=    13 aa     0.921684        -1.41613       -0.515672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04867058     iterations=     9 aa      2.02664         2.33488       -0.439096E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16681096     iterations=    18 aa    -0.843122        -2.36221        -1.10014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47207040     iterations=    12 aa    -0.966065         2.40800         1.26273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86278788     iterations=    13 aa    -0.163640        -3.09637         1.24545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06032289     iterations=    24 aa    -0.121215        -2.31567        -2.14957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02653493     iterations=     9 aa    -0.679501        -1.17879        -1.02118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47207040     iterations=    14 aa    -0.973797        0.838881        -2.48700    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16681096     iterations=    20 aa     -1.02828       -0.859724         2.71901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87967643     iterations=     7 aa     0.206906E-01    0.308473        0.281353E-03
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95380147     iterations=     5 aa     -1.63850        -1.29566        0.940499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04867058     iterations=     7 aa    -0.446906E-01   -0.415453E-01    -1.25483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06073153     iterations=    14 aa     0.589705       -0.346730        0.499844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43793758     iterations=    14 aa    -0.520448        -2.15249        0.516530    
guidesymopt> BEST orientation guidesym value     -21.16681096     for aa    -0.8431220128        -2.362212978        -1.100137839     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9267561     RMS=    0.5432397804E-02
guidesymcheck> mean and sd:         0.3840867664        0.3368092660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3427017603        0.2732827184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26363 E=    -119.149043908848     steps=  110 RMS= 0.76233E-02 Markov E=    -119.926756054751     t=     1600.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26364 E=    -119.488812747208     steps=   96 RMS= 0.65979E-02 Markov E=    -119.926756054751     t=     1600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26365 E=    -119.444833963306     steps=   80 RMS= 0.71669E-02 Markov E=    -119.926756054751     t=     1600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26366 E=    -119.699453675483     steps=  124 RMS= 0.68378E-02 Markov E=    -119.926756054751     t=     1600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26367 E=    -119.020739424263     steps=  140 RMS= 0.58485E-02 Markov E=    -119.926756054751     t=     1600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26368 E=    -119.942933831066     steps=   85 RMS= 0.72373E-02 Markov E=    -119.926756054751     t=     1601.0
guidesymopt> initial guidesym value for identity orientation=    -19.98616826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20356107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05587322     iterations=    13 aa      1.68868         2.57873       -0.381380E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20356107     iterations=    11 aa     0.623989        -2.19462       -0.524683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55016045     iterations=    11 aa     0.856402       -0.538875        0.450004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03569827     iterations=    15 aa     0.950786        0.986394         1.18319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07979446     iterations=    17 aa     -1.91927        0.189489        -2.27632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55016045     iterations=     9 aa      1.23386         2.21081        -1.32559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07979446     iterations=     8 aa     -1.72952         1.16684         1.62506    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20356107     iterations=    15 aa      2.28703       -0.390403        0.678395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93838474     iterations=    15 aa     0.116870         1.19427        0.678923E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55016045     iterations=    13 aa     0.279445        -1.00261       -0.896177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08801655     iterations=    10 aa     -2.39238       -0.133546         2.19063    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20356107     iterations=     9 aa     -2.06807        -1.93176        -1.39008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55016045     iterations=    12 aa    -0.285544         2.21395       -0.725185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55016045     iterations=    13 aa    -0.913377        -1.09096        -2.58129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55016045     iterations=    11 aa      1.56397         2.10465        -1.41611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80582381     iterations=    11 aa      1.04768        -1.62630         1.44719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93838474     iterations=     8 aa     0.147375        -1.94666        0.280699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09229976     iterations=    24 aa     -2.06489         1.91382        0.252182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44740253     iterations=    17 aa     -2.23417       -0.430267       -0.766910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21724781     iterations=    10 aa     -1.51478        0.513625         1.58002    
guidesymopt> BEST orientation guidesym value     -21.20356107     for aa      2.145731965       -0.7617460661        0.5020598334     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9429338     RMS=    0.7237321828E-02
guidesymcheck> mean and sd:         0.3691870646        0.3321057991 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.4815432797        1.4815432797       -3.8193092866
      64        1.5510286148        1.5510286148       -3.8087499769
guidesymcheck> suggest replacing atom       64 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26369 E=     -119.5611119571 steps=   91 RMS= 0.75754E-02                               t=     1601.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26370 E=     -119.4788549358 steps=   71 RMS= 0.60472E-02                               t=     1601.1
guidesymcheck> mean and sd:         0.3373462140        0.2733165685 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26371 E=    -119.632317355342     steps=  116 RMS= 0.77322E-02 Markov E=    -119.942933831066     t=     1601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26372 E=    -119.911656848205     steps=   78 RMS= 0.76363E-02 Markov E=    -119.942933831066     t=     1601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26373 E=    -119.116641972938     steps=  164 RMS= 0.52272E-02 Markov E=    -119.942933831066     t=     1601.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26374 E=    -119.683143576198     steps=   88 RMS= 0.70896E-02 Markov E=    -119.942933831066     t=     1601.4
guidesymopt> initial guidesym value for identity orientation=    -20.24018073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56326522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27058829     iterations=    10 aa     0.259406       -0.146566       -0.848521E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23456849     iterations=    17 aa     0.944151         1.16997         1.15647    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83090926     iterations=     8 aa    -0.265926         1.10603         1.64708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36933020     iterations=    11 aa     0.386061         2.26646        -1.55583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27882549     iterations=    12 aa     0.613992       -0.351993        0.225461    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.53446046     iterations=    14 aa     -1.04574       -0.568609         2.35004    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28150200     iterations=    13 aa      2.27982        0.826314         2.00879    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53446046     iterations=    18 aa    -0.242712        0.913529       -0.967506    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53446046     iterations=    16 aa     -1.04621       -0.276688         1.92829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24687175     iterations=    10 aa    -0.560967E-03   -0.222314E-01    0.545703E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52840028     iterations=    11 aa     -2.20657       -0.885988         1.28249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29118490     iterations=     9 aa      1.19774         1.24820        -1.46333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20891121     iterations=     6 aa    -0.153401       -0.336591        -1.56188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23349441     iterations=    10 aa     -1.25066         1.02544        -1.09594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27882549     iterations=    10 aa     -1.97645         1.42310        0.127214E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53446046     iterations=    25 aa      1.52262        -1.63804       -0.347182E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23456849     iterations=    21 aa     -1.02862        -1.59362         1.15655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23456849     iterations=    12 aa      1.28215        0.589956        0.404662    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.53446046     iterations=    13 aa      1.98986        -1.06326        0.323496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24687175     iterations=     7 aa     0.315365E-01   -0.614550E-02     2.86154    
guidesymopt> BEST orientation guidesym value     -21.53446046     for aa    -0.2427115926        0.9135291977       -0.9675057108     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6831436     RMS=    0.7089586544E-02
guidesymcheck> mean and sd:         0.3386804290        0.3079211901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4629026645        1.4629026645       -3.3714694207
guidesymcheck> mean and sd:         0.3027791136        0.2411918943 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.1060107511        1.4637345443       -3.4185718170
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26375 E=    -118.936295596242     steps=  108 RMS= 0.58760E-02 Markov E=    -119.683143576198     t=     1601.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26376 E=    -119.067432313002     steps=  147 RMS= 0.62209E-02 Markov E=    -119.683143576198     t=     1601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26377 E=    -120.065142593599     steps=  125 RMS= 0.69311E-02 Markov E=    -119.683143576198     t=     1601.6
guidesymopt> initial guidesym value for identity orientation=    -20.14117737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36263455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77783479     iterations=    13 aa     0.351745        0.371978        0.723959    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52964651     iterations=    11 aa      1.56709        -1.57604        0.141872E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25061971     iterations=    11 aa     -1.48845        0.259942E-02    0.665163E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91233649     iterations=    17 aa     -1.84289       -0.474665        -1.99538    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92955606     iterations=    12 aa    -0.146083         1.80068        0.419747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13813617     iterations=    14 aa    -0.542527        -2.79044         1.98356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83389285     iterations=     8 aa     0.843909        -1.77808        0.772516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30408944     iterations=    26 aa     -1.53941        -1.56692       -0.183724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36263455     iterations=    13 aa    -0.989140        0.143504        -1.55681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19418751     iterations=     7 aa     0.971556         2.28109        -1.32690    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25061971     iterations=     9 aa     0.596529E-01    -2.16129         2.34660    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.52964651     iterations=    20 aa      1.04768        -1.98035       -0.309646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30408944     iterations=    14 aa     -2.38426         1.24918        -1.37410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25061971     iterations=     9 aa     -1.45873        0.346157       -0.366611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92955606     iterations=     7 aa     -1.28505         1.51676         1.26706    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.52964651     iterations=    12 aa      1.57531         2.59569         1.45377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30408944     iterations=     9 aa     -1.98480        -1.04167       -0.526928    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.52964651     iterations=    17 aa      1.75172        -1.37452        0.149203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09634878     iterations=     9 aa    -0.858574        0.761429E-01    -2.36863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36263455     iterations=    24 aa    -0.998003        0.454307        -2.06723    
guidesymopt> BEST orientation guidesym value     -21.52964651     for aa      1.575310409         2.595694285         1.453767756     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0651426     RMS=    0.6931133466E-02
guidesymcheck> mean and sd:         0.3126440003        0.3086775494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4158990533        1.4158990533       -3.7052016563
guidesymcheck> mean and sd:         0.3240024090        0.3368353238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6265036742        1.9454575599       -3.4140027889
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26378 E=    -119.478001953575     steps=  125 RMS= 0.64755E-02 Markov E=    -120.065142593599     t=     1601.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26379 E=    -120.251839683828     steps=   72 RMS= 0.79652E-02 Markov E=    -120.065142593599     t=     1601.8
guidesymopt> initial guidesym value for identity orientation=    -20.09440459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58819396    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58819396     iterations=    17 aa    -0.541992         1.08308         2.06741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80301253     iterations=    10 aa    -0.138214        0.652613         2.57645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21718268     iterations=    14 aa     0.652068         1.92884         2.78723    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43204329     iterations=     9 aa    -0.117150        0.975937        -1.21001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58819396     iterations=    22 aa    -0.244659         1.08864         1.64113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40185371     iterations=    10 aa    -0.441241E-01   -0.937593         1.40784    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84070636     iterations=    10 aa      1.76666       -0.545213         1.90236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26496066     iterations=     8 aa    -0.640677       -0.710626       -0.196304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26496066     iterations=    12 aa    -0.495152       -0.817932        0.153073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06857013     iterations=    14 aa      2.23468        -1.75172        0.178951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58819396     iterations=    14 aa     -1.85111        -1.16244       -0.376587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79471491     iterations=    18 aa     -2.36769       -0.158942        -1.62022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12974861     iterations=    13 aa    -0.473509        -1.04248        -2.29575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10240245     iterations=    10 aa      1.45331        -2.79952        0.216607E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43204329     iterations=    11 aa     -1.02372       -0.854412         2.68879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02778269     iterations=    12 aa      1.08929        0.324420         2.26471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26496066     iterations=    15 aa     -2.08783         1.76156         1.40984    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43204329     iterations=    25 aa     0.628906        -2.18961       -0.534126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40185371     iterations=     7 aa     0.276099         2.37320        0.690472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58819396     iterations=    14 aa    -0.356010        -2.19453        0.589895    
guidesymopt> BEST orientation guidesym value     -21.43204329     for aa    -0.1171503014        0.9759366407        -1.210008275     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2518397     RMS=    0.7965202535E-02
guidesymcheck> mean and sd:         0.3339798276        0.3743940032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5424253202        1.5424253202       -2.9347844556
guidesymcheck> mean and sd:         0.2941789321        0.2913316085 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26380 E=    -119.001424868048     steps=   81 RMS= 0.75197E-02 Markov E=    -120.251839683828     t=     1601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26381 E=    -119.381052982300     steps=   89 RMS= 0.67234E-02 Markov E=    -120.251839683828     t=     1601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26382 E=    -119.895514907132     steps=   62 RMS= 0.73727E-02 Markov E=    -120.251839683828     t=     1602.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26383 E=    -119.502829421855     steps=  102 RMS= 0.73922E-02 Markov E=    -120.251839683828     t=     1602.0
guidesymopt> initial guidesym value for identity orientation=    -19.98108720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14057395    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14057395     iterations=    11 aa      1.21952        -1.85849       -0.187696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91244273     iterations=    10 aa      1.38247         1.08647        -2.07554    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14057395     iterations=    12 aa     -1.04397       -0.869682         2.72041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83919956     iterations=    15 aa     0.383143E-01    0.260930         2.47690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43400252     iterations=    27 aa     0.911213        0.435149       -0.640904    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14057395     iterations=     9 aa    -0.560186        0.738191       -0.188678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79785893     iterations=    12 aa    -0.895224         1.75769       -0.784468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69635542     iterations=    11 aa     -1.12234         1.61589       -0.976577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36323367     iterations=    20 aa    -0.761922         2.47183         1.04024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88815551     iterations=    10 aa     -1.37187       -0.597202        0.701429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01237460     iterations=    13 aa     0.890892E-01   -0.956559        -1.29496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43400252     iterations=     7 aa     -1.15128        -1.82908        0.247385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70479273     iterations=    17 aa     -1.92752         2.10336       -0.486077    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14057395     iterations=    11 aa     0.603948        -2.18671       -0.523794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83919956     iterations=     6 aa     0.116770       -0.245664        -2.60524    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14057395     iterations=    10 aa    -0.580600        0.721313       -0.135658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91244273     iterations=     9 aa    -0.665185        -1.78517        -1.05867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10625132     iterations=    14 aa     0.701486E-01    -1.15718        -1.38512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98481473     iterations=     8 aa    -0.827304E-02   -0.142924E-01    -1.88061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96395057     iterations=     8 aa      2.06137       -0.756010E-01     2.27015    
guidesymopt> BEST orientation guidesym value     -21.14057395     for aa     -1.043969639       -0.8696817526         2.720409689     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5028294     RMS=    0.7392202375E-02
guidesymcheck> mean and sd:         0.3480447766        0.3522826934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6383782636        1.6383782636       -3.1461693769
guidesymcheck> mean and sd:         0.3328794889        0.2994624268 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26384 E=    -119.649691968410     steps=   80 RMS= 0.60342E-02 Markov E=    -119.502829421855     t=     1602.1
guidesymopt> initial guidesym value for identity orientation=    -20.29644488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31782765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82136220     iterations=     8 aa     0.490699        0.212995E-01   -0.566996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83060800     iterations=    10 aa     0.176461         2.46246         1.25720    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52926913     iterations=     7 aa     -1.00465        0.445629        -2.10916    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56236273     iterations=    20 aa      1.20430        -1.85576       -0.205701    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.56236273     iterations=    13 aa      1.49130        -1.62380       -0.195637E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19164399     iterations=     8 aa     0.759429         1.86337         1.75047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36346411     iterations=     9 aa     -1.07606         1.79917       -0.323804    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56236273     iterations=    13 aa      2.37171        0.115839        0.910012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32643577     iterations=    16 aa      1.18299        0.506937         2.40534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58547908     iterations=     9 aa     -2.08852       -0.680308       -0.535150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08873843     iterations=    23 aa    -0.809734E-01    -1.50660       -0.112227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00553884     iterations=     7 aa     0.695694E-01     2.73689        -1.03984    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.56236273     iterations=     7 aa      2.22995         1.46464         1.32848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00553884     iterations=     9 aa    -0.251551         2.66217       -0.971876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58547908     iterations=    11 aa      1.87466        -1.99696         1.48625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19164399     iterations=    11 aa      1.01099         1.61857         1.53156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52926913     iterations=    10 aa     -1.00388        0.460958        -2.13218    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.56236273     iterations=    13 aa    -0.293845        0.921874       -0.834846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52926913     iterations=    13 aa     -2.53511         1.69562         1.40184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14183254     iterations=    11 aa    -0.424088         2.05472        -1.12994    
guidesymopt> BEST orientation guidesym value     -21.56236273     for aa    -0.2938446475        0.9218736925       -0.8348455277     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6496920     RMS=    0.6034185831E-02
guidesymcheck> mean and sd:         0.3075840576        0.3016978227 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.2260947354        1.2260947354       -3.3806227194
      51        1.2917307565        1.2917307565       -2.9331494823
guidesymcheck> suggest replacing atom       51 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26385 E=     -119.4349137377 steps=   70 RMS= 0.63890E-02                               t=     1602.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26386 E=     -119.3388964389 steps=  117 RMS= 0.67332E-02                               t=     1602.3
guidesymcheck> mean and sd:         0.2899369266        0.2583692646 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.0752202996        1.1551826256       -3.5623257687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26387 E=    -119.338220597157     steps=   60 RMS= 0.71829E-02 Markov E=    -119.649691968410     t=     1602.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26388 E=    -118.525179061643     steps=  116 RMS= 0.75488E-02 Markov E=    -119.649691968410     t=     1602.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26389 E=    -120.115734973523     steps=   88 RMS= 0.70164E-02 Markov E=    -119.649691968410     t=     1602.4
guidesymopt> initial guidesym value for identity orientation=    -20.22243203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29072586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70941333     iterations=    10 aa    -0.298865         1.09387         1.93135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03503281     iterations=    12 aa     -1.44960        0.882215        -1.52080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23134924     iterations=     8 aa      2.15499        0.289642        -1.78841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03503281     iterations=    11 aa     -1.39628         1.04850        -1.66240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23134924     iterations=     9 aa     -2.28376        0.442253         1.97141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99826422     iterations=     7 aa      2.21154       -0.278278       -0.489061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32946451     iterations=    21 aa     0.391041        -1.07743         2.34714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22787900     iterations=    12 aa     0.506480        -2.80007       -0.121623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48623942     iterations=    11 aa     -1.51984        0.911515E-01   -0.323381E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29072586     iterations=    12 aa     -1.62191        -2.74858        0.310201E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32946451     iterations=    14 aa    -0.964418        0.319120        -1.78091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97948800     iterations=    12 aa    -0.285909       -0.951260         2.40973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01807155     iterations=     9 aa     0.144167         1.56397         2.28281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23134924     iterations=    10 aa     -1.04614         1.53010         1.03798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55301836     iterations=    13 aa      1.78648         2.00911        -1.32905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16250529     iterations=    12 aa      1.99914        0.461986        -1.95914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32946451     iterations=    13 aa    -0.928627        0.648864        -2.30034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35523246     iterations=    12 aa     0.787278         1.54147         2.48884    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34973225     iterations=     9 aa     -1.20387        0.295758        -2.10894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29888839     iterations=     8 aa     -1.21168         1.27462         1.80784    
guidesymopt> BEST orientation guidesym value     -20.70941333     for aa    -0.2988646695         1.093871553         1.931347114     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1157350     RMS=    0.7016363646E-02
guidesymcheck> mean and sd:         0.4461544941        0.2995068897 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4484451691        0.3224929730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4407628796        2.1061268268       -3.4504992634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26390 E=    -119.741871172077     steps=  114 RMS= 0.60587E-02 Markov E=    -120.115734973523     t=     1602.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26391 E=    -119.623545482306     steps=  131 RMS= 0.74093E-02 Markov E=    -120.115734973523     t=     1602.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26392 E=    -118.276519035722     steps=  103 RMS= 0.77998E-02 Markov E=    -120.115734973523     t=     1602.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26393 E=    -119.048516703083     steps=  108 RMS= 0.69310E-02 Markov E=    -120.115734973523     t=     1602.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26394 E=    -119.967853225243     steps=   81 RMS= 0.77855E-02 Markov E=    -120.115734973523     t=     1602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26395 E=    -120.168405602034     steps=   89 RMS= 0.73794E-02 Markov E=    -120.115734973523     t=     1602.8
guidesymopt> initial guidesym value for identity orientation=    -20.10151229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99164026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63945741     iterations=    13 aa     -2.19497         1.34212        -1.30941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16136723     iterations=     9 aa    -0.978141        -2.74532       -0.347523    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99164026     iterations=    15 aa      2.15950       -0.637219        0.572322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63945741     iterations=    23 aa     -1.07504        -1.90866        0.354573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22396891     iterations=    11 aa    -0.193401E-01     2.38424        0.922965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16136723     iterations=     7 aa    -0.743398E-01    0.309479       -0.542863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27097636     iterations=    10 aa      1.61915       -0.183523       -0.108500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63945741     iterations=    10 aa     -1.22645        -1.80262        0.259026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16136723     iterations=    12 aa     -1.05859        -2.72155       -0.356817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63945741     iterations=    11 aa      1.05448        0.324195E-01    -1.30944    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99164026     iterations=     7 aa     -1.61545        -2.13132        -1.35987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84150008     iterations=    18 aa    -0.356941        -1.53696       -0.759452E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93647977     iterations=     8 aa     -1.30810         1.11284        -2.28552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51435421     iterations=    23 aa      1.14231        0.160485         1.55577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00890553     iterations=     8 aa      1.17608        -1.09462         1.56867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63945741     iterations=    13 aa    -0.224769        -2.27906        0.803781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77597369     iterations=    11 aa      1.57432        0.203614         2.53525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05722266     iterations=     7 aa     -1.82184       -0.418984         2.28246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93647977     iterations=     7 aa      2.01704       -0.400485        -1.17808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63945741     iterations=    15 aa     0.664558        0.711693        0.134006    
guidesymopt> BEST orientation guidesym value     -20.99164026     for aa      1.967797595        -1.016937526        0.3656472383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1684056     RMS=    0.7379421122E-02
guidesymcheck> mean and sd:         0.3704527882        0.3164040631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4598419016        1.4598419016       -3.3508714202
guidesymcheck> mean and sd:         0.3849775033        0.3232761696 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3889827492        1.9614589044       -2.7365318470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26396 E=    -119.205511723962     steps=   98 RMS= 0.77549E-02 Markov E=    -120.168405602034     t=     1602.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26397 E=    -120.164804235256     steps=   96 RMS= 0.54933E-02 Markov E=    -120.168405602034     t=     1603.0
guidesymopt> initial guidesym value for identity orientation=    -20.07961670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05945161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83697469     iterations=     9 aa     -2.87380        0.794192        0.456385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22487533     iterations=    12 aa      1.61489        0.139723        0.186863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44673990     iterations=    23 aa      1.06059        0.882125E-01     1.76389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03433653     iterations=     8 aa    -0.391799         1.71876        0.515843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22487533     iterations=     8 aa     -1.50123        0.290221       -0.249224    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05945161     iterations=    19 aa     -2.82224        -1.31754        -1.52094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61079988     iterations=    17 aa     0.570553        0.773114        0.298722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50387285     iterations=    12 aa     -1.02517         1.87477       -0.421443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61079988     iterations=    13 aa    -0.903141E-02     1.06101         1.47640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22487533     iterations=    12 aa     0.383929E-01    -2.22204        -2.11757    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05945161     iterations=     8 aa     0.618621         1.10758        -2.34746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12247297     iterations=    15 aa     0.983353        -1.47403        0.337841    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05945161     iterations=    10 aa     0.230888         1.10417        -1.82124    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05945161     iterations=    16 aa    -0.342587        0.929544       -0.810931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61079988     iterations=    14 aa     -2.21775       -0.438780       -0.640370    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05945161     iterations=     9 aa      2.28240       -0.193782        0.761981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18481787     iterations=    14 aa     -1.68814        -2.47017       -0.373030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27424234     iterations=    13 aa      1.20717        0.471744         1.43789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24238530     iterations=    12 aa    -0.597106         2.27208        0.990823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91340532     iterations=    10 aa     -1.95485         2.10183       -0.699940    
guidesymopt> BEST orientation guidesym value     -21.05945161     for aa     0.2308876810         1.104172200        -1.821243933     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1648042     RMS=    0.5493257030E-02
guidesymcheck> mean and sd:         0.3729670165        0.3189681709 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3743376956        0.3324264071 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.4403457836        2.1365955299       -3.5806965523
      59        1.5436208600        1.7937876134       -3.0310790132
guidesymcheck> suggest replacing atom       59 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26398 E=     -119.6014224749 steps=   92 RMS= 0.72745E-02                               t=     1603.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26399 E=     -119.8378549077 steps=   66 RMS= 0.66391E-02                               t=     1603.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26400 E=    -120.124008331328     steps=   92 RMS= 0.60404E-02 Markov E=    -120.164804235256     t=     1603.1
guidesymopt> initial guidesym value for identity orientation=    -20.24628185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25388022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82640752     iterations=    10 aa      2.40079         1.73456        -1.42852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82640752     iterations=    18 aa     0.982967        0.929527         2.76390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82640752     iterations=    16 aa     -2.38740       -0.145255        0.869877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82640752     iterations=    12 aa     0.840061       -0.391401        0.634503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82640752     iterations=     9 aa    -0.433841        -1.05811        -2.16373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49520690     iterations=     9 aa    -0.196357        -2.26610        -2.23532    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25388022     iterations=     7 aa      1.02116        -1.96958       -0.309210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59821912     iterations=    20 aa     -1.77737        -1.13268       -0.405065E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96253476     iterations=     7 aa     -1.67801        0.910885        -2.11449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82640752     iterations=    10 aa    -0.150820        -1.03740        -1.72769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82640752     iterations=    13 aa     0.605100         2.40613        -1.04643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40989223     iterations=    11 aa     -1.51331         2.69122        0.847150E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38442218     iterations=    13 aa     -1.96296        0.824121         1.71023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82640752     iterations=     7 aa      1.03229        0.681189         2.47283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17862232     iterations=    14 aa      2.22598        -1.55206         1.15358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67922773     iterations=    10 aa    -0.416083         1.09041         1.99435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38442218     iterations=    11 aa      1.10442         1.43836       -0.839406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64998062     iterations=    12 aa    -0.119569       -0.972426         1.39249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40989223     iterations=    11 aa    -0.325754E-02   -0.769351E-01    0.497336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22589064     iterations=    20 aa     -1.94573        -2.31261        0.428657    
guidesymopt> BEST orientation guidesym value     -21.25388022     for aa      1.021158029        -1.969582515       -0.3092095376     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1240083     RMS=    0.6040375833E-02
guidesymcheck> mean and sd:         0.3407232508        0.2688250420 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3635328340        0.3180333083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4009501368        1.8237293023       -2.5835282806
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26401 E=    -119.390000511575     steps=   91 RMS= 0.77048E-02 Markov E=    -120.124008331328     t=     1603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26402 E=    -120.123569722768     steps=   63 RMS= 0.69100E-02 Markov E=    -120.124008331328     t=     1603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26403 E=    -119.906708986921     steps=  153 RMS= 0.67289E-02 Markov E=    -120.123569722768     t=     1603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26404 E=    -119.693661384080     steps=   64 RMS= 0.60997E-02 Markov E=    -120.123569722768     t=     1603.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26405 E=    -119.113830084249     steps=  142 RMS= 0.63791E-02 Markov E=    -120.123569722768     t=     1603.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26406 E=    -119.433641416596     steps=  135 RMS= 0.79362E-02 Markov E=    -120.123569722768     t=     1603.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26407 E=    -120.123600618307     steps=   74 RMS= 0.79794E-02 Markov E=    -120.123569722768     t=     1603.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26408 E=    -120.050859992239     steps=   97 RMS= 0.66037E-02 Markov E=    -120.123600618307     t=     1603.6
guidesymopt> initial guidesym value for identity orientation=    -20.14961662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08469932    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70603906     iterations=     9 aa     -2.29489       -0.508660         1.14035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70603906     iterations=    10 aa     0.502344       -0.921705       -0.498340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99316303     iterations=     8 aa      1.65387       -0.147949E-01    -2.37664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35222697     iterations=    11 aa     -1.39437       -0.342042        0.306792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06723946     iterations=     9 aa    -0.437709        0.766211        -1.68391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35222697     iterations=     8 aa     -1.40227       -0.297677        0.255206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30135112     iterations=    11 aa     -1.42642       -0.797889        0.861422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67596126     iterations=     8 aa      1.12102       -0.197102        -1.82892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72884103     iterations=    16 aa     -2.15501        0.939818        -1.07798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30981665     iterations=     8 aa     -2.94652        0.718091       -0.251226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62090802     iterations=     9 aa     0.331466         2.38441        0.768339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35222697     iterations=    11 aa     -1.42102        0.214475       -0.335776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70603906     iterations=    11 aa     0.210875         2.27139       -0.992160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49137489     iterations=     9 aa      2.30684         1.35557       -0.161338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72884103     iterations=    20 aa     -2.08896       -0.512289       -0.375070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00686238     iterations=    13 aa     -2.10917        -1.07917        -1.42630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06723946     iterations=    10 aa     0.660024         2.78146         1.16299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23893026     iterations=     8 aa    -0.205936        0.380094        0.193216E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08469932     iterations=    10 aa     -2.92483        -1.05376        -1.47766    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08469932     iterations=    12 aa      2.30643       -0.344789        0.790356    
guidesymopt> BEST orientation guidesym value     -21.08469932     for aa      2.144392974       -0.7601320298        0.5946762263     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0508600     RMS=    0.6603653562E-02
guidesymcheck> mean and sd:         0.4049595612        0.4412216839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        3.1796109247        3.1796109247       -2.7364246847
guidesymcheck> mean and sd:         0.3869487360        0.2990617197 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26409 E=    -120.195854872515     steps=   96 RMS= 0.64885E-02 Markov E=    -120.050859992239     t=     1603.7
guidesymopt> initial guidesym value for identity orientation=    -19.90854323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09932757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32858630     iterations=    19 aa     -2.13107        0.512856        0.767051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46129197     iterations=    15 aa     -2.36531        0.552993        -1.13282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67602772     iterations=     9 aa     -2.22278        0.416356E-01   -0.658133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41459503     iterations=    11 aa      2.36296       -0.761956       -0.875743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24858918     iterations=    17 aa      1.01779         1.64081         1.36085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67602772     iterations=    13 aa    -0.759841        -2.11775        0.757084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24858918     iterations=     9 aa     -1.38330       -0.384034        0.340374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41459503     iterations=    10 aa    -0.827095E-02   -0.980516         1.80286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15085609     iterations=    10 aa      1.76842         1.94934        0.112058    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09932757     iterations=    15 aa      2.33323       -0.748781E-01    0.867590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03154948     iterations=     9 aa      2.79916       -0.708071        0.354087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01720247     iterations=     5 aa     0.560960        -2.28793        0.299050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67602772     iterations=    15 aa     -1.69193        -1.32548        0.124204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67602772     iterations=    14 aa    -0.272929        -2.31886        0.989690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09932757     iterations=    10 aa     0.868714         1.02788        -2.57800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03154948     iterations=     7 aa    -0.923205        -2.74352       -0.367012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46129197     iterations=     5 aa    -0.543511E-01     1.07976         1.43539    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09932757     iterations=    12 aa     -1.12637       -0.522424         2.28962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80890635     iterations=     7 aa     0.900985         1.86756        -1.03658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13190651     iterations=    14 aa     -1.90946         1.83448         1.43595    
guidesymopt> BEST orientation guidesym value     -21.09932757     for aa      2.333225923       -0.7487811062E-01    0.8675900318     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1958549     RMS=    0.6488474221E-02
guidesymcheck> mean and sd:         0.3745081906        0.3044548029 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3644827738        0.2989790041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26410 E=    -120.358211650457     steps=  115 RMS= 0.61096E-02 Markov E=    -120.195854872515     t=     1603.8
guidesymopt> initial guidesym value for identity orientation=    -20.06031970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43537272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53770659     iterations=    15 aa     0.204280         2.44132        0.885248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27888088     iterations=    13 aa    -0.626737        -1.44399       -0.679761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39109785     iterations=    21 aa     -1.03239         2.07024         1.25821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46971618     iterations=     8 aa      1.00233       -0.323050         1.08658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53770659     iterations=    15 aa      1.80340        -2.09639        -1.27712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53770659     iterations=    14 aa    -0.654565       -0.576734        0.234834    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43537272     iterations=    13 aa      2.12203         1.78348         1.46472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81143550     iterations=    11 aa     -1.87211       -0.992031       -0.161161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53770659     iterations=    15 aa      2.12822        0.825399       -0.238634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53770659     iterations=    11 aa      1.44117         1.78004        0.307879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53770659     iterations=    18 aa    -0.909535       -0.543498E-01    -1.00300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53770659     iterations=    13 aa    -0.330178E-01    -1.00399         1.74661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39109785     iterations=    12 aa     -1.33550        0.227768        -1.97878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46971618     iterations=    20 aa     0.842907       -0.560449        0.586787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08220264     iterations=    16 aa     0.508881       -0.473926        0.983759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04259646     iterations=     7 aa      1.62986        0.830508       -0.923442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53770659     iterations=    21 aa    -0.931234        0.593670E-01    -1.23158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46971618     iterations=    11 aa     0.465739         2.27350       -0.960809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25576750     iterations=    13 aa     -2.27552         2.17737       -0.185994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53770659     iterations=    15 aa    -0.452465       -0.775886        0.833567    
guidesymopt> BEST orientation guidesym value     -21.43537272     for aa    -0.4203471129        0.8884463289       -0.4851722410     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3582117     RMS=    0.6109562286E-02
guidesymcheck> mean and sd:         0.3923276300        0.4103812696 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.2404848082        2.2404848082       -2.7158587546
guidesymcheck> mean and sd:         0.3695294503        0.3650098278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8132773844        4.0537621926       -2.7158587546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26411 E=    -120.403522640375     steps=   58 RMS= 0.78926E-02 Markov E=    -120.358211650457     t=     1603.9
guidesymopt> initial guidesym value for identity orientation=    -19.86785258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70963085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70963085     iterations=    12 aa     -2.26845       -0.426759       -0.609867    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36306656     iterations=     7 aa    -0.209267        0.983280       -0.914015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14157558     iterations=    11 aa     0.992173       -0.863403       -0.365797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03308639     iterations=    15 aa     0.796553         1.22756        -1.32951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17072685     iterations=    16 aa     0.699600E-01    0.391833        -2.00061    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49846581     iterations=    12 aa     -1.15096         1.99117       -0.190703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60531855     iterations=    10 aa     -1.23872         2.43080         1.30396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70963085     iterations=     8 aa     -1.00801        0.983193         2.88663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02715425     iterations=    11 aa      1.05904        -2.18987        0.435630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39194262     iterations=    11 aa    -0.254011        -1.08562        -2.24588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70963085     iterations=    15 aa     0.377888        -2.41960        0.982551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60531855     iterations=    15 aa    -0.952962        0.590468        -2.13233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60531855     iterations=    13 aa      2.25032        0.394285       -0.463138    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36306656     iterations=    12 aa    -0.703631        0.665740        0.194643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39194262     iterations=    10 aa     -1.45285         1.76926       -0.317655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60531855     iterations=    11 aa     0.463306E-01     2.44601        0.956311    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36306656     iterations=    14 aa    -0.736334        0.632290        0.283383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70963085     iterations=    12 aa      2.15116        -1.92915         1.40381    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36306656     iterations=    13 aa      1.26623        -1.77001       -0.985915E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14157558     iterations=     7 aa     -1.41693         1.17958       -0.270069    
guidesymopt> BEST orientation guidesym value     -21.36306656     for aa    -0.2092665208        0.9832798017       -0.9140154886     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4035226     RMS=    0.7892591284E-02
guidesymcheck> mean and sd:         0.3762949779        0.3547696211 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3634874755        0.3429264937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5172489991        1.5536517579       -3.9189504547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26412 E=    -120.138188890975     steps=   62 RMS= 0.71798E-02 Markov E=    -120.403522640375     t=     1604.0
guidesymopt> initial guidesym value for identity orientation=    -19.89712143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26002525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42522813     iterations=    23 aa      1.98094        -1.78251        -1.22474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42522813     iterations=    13 aa    -0.939245        0.185773E-01    -1.13909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42522813     iterations=    13 aa    -0.565903       -0.696407        0.552692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53040063     iterations=    15 aa     0.938502        0.468257       -0.246974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05142300     iterations=     8 aa    -0.828358        -1.73236       -0.909600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21354208     iterations=    13 aa     0.345287        -2.56535         1.74850    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26002525     iterations=     8 aa     -1.10757       -0.844166         2.69068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30501408     iterations=    14 aa      1.46719        0.722266        0.730354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11810689     iterations=    11 aa      1.12121         1.39651         2.25938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15341554     iterations=    14 aa     -2.44764        -1.09567        0.828022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06352161     iterations=     8 aa     -1.53514       -0.161481         1.44935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21354208     iterations=     8 aa     0.197148        -1.78574        -2.65722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22939307     iterations=    13 aa     -2.24791       -0.193483E-01     2.14706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40323525     iterations=    10 aa     -1.61164         1.91989         1.54542    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26002525     iterations=    13 aa     0.470971        -2.19548       -0.559018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99093579     iterations=     8 aa     0.706046        -2.91491        0.850938E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96004686     iterations=     8 aa     -1.74446       -0.363444         2.04379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21354208     iterations=    10 aa    -0.558684E-01     1.65777         2.43871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54933178     iterations=    13 aa     0.996193       -0.521678        -2.10085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96948613     iterations=    10 aa     0.382442        0.622682E-01   -0.111880    
guidesymopt> BEST orientation guidesym value     -21.26002525     for aa      1.895038530        -1.138052282        0.3545636616     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1381889     RMS=    0.7179779352E-02
guidesymcheck> mean and sd:         0.3885052017        0.3717183068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5279791344        1.5279791344       -3.6007146126
guidesymcheck> mean and sd:         0.4108194488        0.4198165624 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.1775288250        3.4526946940       -3.1319829172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26413 E=    -120.766593320090     steps=  130 RMS= 0.63194E-02 Markov E=    -120.138188890975     t=     1604.1
guidesymopt> initial guidesym value for identity orientation=    -19.76631234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30359349    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63120974     iterations=    16 aa     0.393059         2.32366        0.903187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94703821     iterations=    10 aa    -0.709870E-01    0.137659         1.27128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98565365     iterations=     8 aa      2.05764         2.11551       -0.664632E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34947303     iterations=     9 aa      1.12252       -0.542126E-01    -1.05160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99046426     iterations=    11 aa    -0.374013         1.87509        -1.59182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30359349     iterations=    31 aa      1.35807        0.272630         1.89943    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94959349     iterations=    14 aa      2.26874       -0.409146        0.729339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36267681     iterations=    18 aa     -2.17341         1.53054        -1.20586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49522816     iterations=     8 aa    -0.374324         2.06524        -2.11615    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94959349     iterations=     9 aa      2.14231       -0.731797        0.573136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30359349     iterations=    16 aa      1.32022        0.726877E-01     1.66100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63120974     iterations=    16 aa      1.97671        0.955600       -0.124132    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94959349     iterations=    18 aa    -0.420066        0.851582       -0.483124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96266048     iterations=    12 aa    -0.258848        0.721551        0.324801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98565365     iterations=    16 aa    -0.137924       -0.140377       -0.473371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30359349     iterations=     9 aa     -2.23919       -0.418459         1.30216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94703821     iterations=    17 aa      2.98419       -0.892655        0.223757    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94959349     iterations=    10 aa     0.152744         1.04744        -1.58614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99046426     iterations=     8 aa     -1.43847        0.787829       -0.323204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06328526     iterations=    12 aa      1.26066        -2.03953       -0.736838    
guidesymopt> BEST orientation guidesym value     -20.94959349     for aa    -0.4200659901        0.8515821262       -0.4831243115     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7665933     RMS=    0.6319432626E-02
guidesymcheck> mean and sd:         0.4457111078        0.4628400849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.6727784312        2.6727784312       -3.2508815024
guidesymcheck> mean and sd:         0.4257739886        0.3827885716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6836482650        3.3828144222       -3.6852848206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26414 E=    -120.781032904656     steps=   68 RMS= 0.75377E-02 Markov E=    -120.766593320090     t=     1604.1
guidesymopt> initial guidesym value for identity orientation=    -19.89124018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72311035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93002594     iterations=    11 aa    -0.873883        0.364096        0.805337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47033080     iterations=    17 aa      2.42564         1.47221        -1.57201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89503454     iterations=     8 aa    -0.775083        -1.36972       -0.570493    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93002594     iterations=    19 aa      1.99503         2.05347         1.41415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89503454     iterations=    13 aa     -1.08150         1.37515         1.24752    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93002594     iterations=    11 aa     -1.08376       -0.491986         2.28684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95219462     iterations=    12 aa    -0.925807        0.353527        -1.02922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89516067     iterations=     9 aa    -0.666254         1.10868        0.554942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89503454     iterations=    11 aa     0.764400         1.42915       -0.523432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47033080     iterations=    15 aa     -2.14603        -1.76059         1.54538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53248402     iterations=    18 aa      1.63897         1.49267        0.138989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76495638     iterations=    11 aa      1.46418         1.89653       -0.476108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72311035     iterations=    11 aa      1.12786       -0.836608        -2.44252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47033080     iterations=    10 aa     0.751294       -0.692010        0.320630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09284765     iterations=     7 aa     0.694521E-01    -1.83605        0.209564    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93002594     iterations=    19 aa     0.225125E-01    -2.34430       -0.775259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63699872     iterations=     7 aa     0.918844       -0.848204        -2.30991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63699872     iterations=    14 aa    -0.402381        -2.32341        0.930633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89516067     iterations=     8 aa      2.22865       -0.282649         1.56407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42042707     iterations=    15 aa    -0.321029       -0.952454        0.518234    
guidesymopt> BEST orientation guidesym value     -20.93002594     for aa     0.2251250923E-01    -2.344298085       -0.7752587578     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7810329     RMS=    0.7537749528E-02
guidesymcheck> mean and sd:         0.4070904473        0.3465539237 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3914208675        0.3222956025 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5624816835        2.0868685392       -3.6563870709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26415 E=    -119.422404432161     steps=  117 RMS= 0.77267E-02 Markov E=    -120.781032904656     t=     1604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26416 E=    -120.778491964545     steps=   89 RMS= 0.78389E-02 Markov E=    -120.781032904656     t=     1604.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26417 E=    -121.028013763315     steps=   58 RMS= 0.63072E-02 Markov E=    -120.778491964545     t=     1604.3
guidesymopt> initial guidesym value for identity orientation=    -19.97687849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63331946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97648803     iterations=     8 aa     0.824174         1.00719        -2.58041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56366901     iterations=    17 aa      1.01118        0.322604E-01   -0.893002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56366901     iterations=    18 aa     0.837647        0.498674        0.334849E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02365498     iterations=    13 aa     0.728766         2.10098        -2.00099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63331946     iterations=    16 aa     -1.13484        -1.80584        0.320956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91065120     iterations=     9 aa    -0.842273        -1.39484       -0.790876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50429314     iterations=    12 aa      2.36408       -0.330236       -0.827950    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97648803     iterations=    21 aa     -2.08955        -1.89042        -1.40704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63331946     iterations=    14 aa     -1.12004         1.11828         2.80827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09882525     iterations=    12 aa      1.63918        -1.64392       -0.512168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63331946     iterations=     7 aa    -0.336198         1.19976         1.97729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70493858     iterations=    11 aa     0.252068E-01     1.76599        0.715892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42547643     iterations=    18 aa      1.01034       -0.393032        0.955931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97316230     iterations=    21 aa     0.388807        -3.14549        0.239977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50429314     iterations=    13 aa     -1.46552         2.33009         1.32285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42772492     iterations=    10 aa     -1.46527        -1.76386        0.618655E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50429314     iterations=    13 aa     0.523803         2.28765        0.715830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41854077     iterations=    11 aa      1.49820       -0.507248       -0.544607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02980619     iterations=    14 aa      2.20306        0.962948E-01   -0.144452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63331946     iterations=     7 aa      1.11163        0.228211E-01    -1.30022    
guidesymopt> BEST orientation guidesym value     -20.97648803     for aa     0.8241743846         1.007194926        -2.580413891     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0280138     RMS=    0.6307181673E-02
guidesymcheck> mean and sd:         0.3921991285        0.3377674074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5818093221        1.5818093221       -3.6653516828
guidesymcheck> mean and sd:         0.4015426941        0.3407595669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26418 E=    -119.667121215352     steps=   73 RMS= 0.78665E-02 Markov E=    -121.028013763315     t=     1604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26419 E=    -121.027383167585     steps=   97 RMS= 0.61203E-02 Markov E=    -121.028013763315     t=     1604.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26420 E=    -120.554338513529     steps=  137 RMS= 0.78442E-02 Markov E=    -121.027383167585     t=     1604.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26421 E=    -119.697780070073     steps=   91 RMS= 0.79828E-02 Markov E=    -121.027383167585     t=     1604.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26422 E=    -119.715937928945     steps=  116 RMS= 0.70944E-02 Markov E=    -121.027383167585     t=     1604.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26423 E=    -120.902202414763     steps=   65 RMS= 0.73568E-02 Markov E=    -121.027383167585     t=     1604.7
guidesymopt> initial guidesym value for identity orientation=    -20.00355627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48870787    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03730853     iterations=     9 aa     -1.76158       -0.200747         2.37764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21441608     iterations=     8 aa    -0.360244        0.492216       -0.694413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89407879     iterations=     8 aa     0.550977       -0.113916        0.289931    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95391954     iterations=    12 aa     0.808462E-01     1.04207        -1.55348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40740219     iterations=    13 aa     0.388778        -1.16340         2.32832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97665699     iterations=    13 aa     -2.17873         1.57644        0.169024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86740835     iterations=     9 aa     -1.28147         2.20726        0.237636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63364029     iterations=    10 aa     -1.18270        -1.78261        0.266577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63364029     iterations=     9 aa     -2.03934         1.69135        -1.46103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40740219     iterations=    17 aa    -0.429034         2.47015         1.14794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49400616     iterations=    10 aa     -2.17348        0.622012       -0.913778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10668991     iterations=    17 aa     -1.68434       -0.949931        0.765869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06309662     iterations=    17 aa      1.22046        -2.18774        0.255472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40740219     iterations=    10 aa      1.36919         1.75490        0.331618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00067975     iterations=    14 aa    -0.794912        -3.27514       -0.268490    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95391954     iterations=    18 aa     0.908522        -2.04364       -0.385181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93595343     iterations=    13 aa     0.482357       -0.725353        -1.26907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07142521     iterations=    13 aa     0.622838         2.08772        -1.91857    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35149694     iterations=     9 aa      2.39397       -0.362746        -1.21336    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95391954     iterations=    21 aa      2.15371       -0.696065        0.536678    
guidesymopt> BEST orientation guidesym value     -20.95391954     for aa     0.9085220661        -2.043642701       -0.3851809590     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9022024     RMS=    0.7356800989E-02
guidesymcheck> mean and sd:         0.4080561350        0.3352167528 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3912949015        0.3257508113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5397486852        1.9675809428       -3.5900820208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26424 E=    -120.446780522248     steps=   94 RMS= 0.79994E-02 Markov E=    -120.902202414763     t=     1604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26425 E=    -119.855751258685     steps=  106 RMS= 0.53992E-02 Markov E=    -120.902202414763     t=     1604.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26426 E=    -120.623266908495     steps=   94 RMS= 0.58953E-02 Markov E=    -120.902202414763     t=     1604.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26427 E=    -120.535411332077     steps=   69 RMS= 0.63815E-02 Markov E=    -120.902202414763     t=     1605.0
guidesymopt> initial guidesym value for identity orientation=    -20.11831081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61970125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19189101     iterations=    10 aa     -1.99835       -0.228853E-01    0.402362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19189101     iterations=    11 aa      1.13694       -0.260281        0.130776    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91997822     iterations=    12 aa      1.75136        -1.34527        0.182499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51858689     iterations=    10 aa     0.869088E-01    -1.14544        -1.16792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51858689     iterations=    17 aa      1.25070        0.248069         1.84281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62460445     iterations=    14 aa    -0.925459       -0.552587       -0.656324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88933684     iterations=     8 aa     -1.65237        -1.81505       -0.473103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19902282     iterations=    27 aa     0.595497        -3.31928       -0.124016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56016906     iterations=    15 aa     0.311275E-01    -2.24878         2.19746    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91997822     iterations=     9 aa      2.31725         1.16748         1.26342    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17775801     iterations=    18 aa     0.739640         1.48307       -0.703612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56016906     iterations=     9 aa     -1.33549        -1.03102        0.991809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58876901     iterations=    13 aa    -0.141941        -2.30079         1.18191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58876901     iterations=     9 aa    -0.471222E-01     1.31920         1.96340    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91997822     iterations=    13 aa      1.26213        -1.81050       -0.160084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56016906     iterations=    12 aa      1.18291        -1.21449        -1.25727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95442728     iterations=     8 aa    -0.510932         1.69759         1.49294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91997822     iterations=    13 aa     0.651150         1.05736        -2.36059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51858689     iterations=     8 aa     -2.26055       -0.166136         1.07306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56016906     iterations=     8 aa     -1.27925        -1.13230         1.09142    
guidesymopt> BEST orientation guidesym value     -20.91997822     for aa     0.6511499723         1.057361694        -2.360589056     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5354113     RMS=    0.6381515172E-02
guidesymcheck> mean and sd:         0.4161361746        0.3517467014 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.5851668027        1.5851668027       -3.4924943844
      49        1.6126618304        1.6126618304       -3.4741467667
guidesymcheck> suggest replacing atom       49 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26428 E=     -120.0386926027 steps=   53 RMS= 0.62579E-02                               t=     1605.0
guidesymcheck> suggest replacing atom       46 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26429 E=     -119.5451358259 steps=   72 RMS= 0.64638E-02                               t=     1605.1
guidesymcheck> mean and sd:         0.4317986159        0.3569199951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5851668027        2.0664172954       -2.6743932669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26430 E=    -119.412310207242     steps=   86 RMS= 0.76260E-02 Markov E=    -120.535411332077     t=     1605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26431 E=    -120.179536497354     steps=  168 RMS= 0.71457E-02 Markov E=    -120.535411332077     t=     1605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26432 E=    -120.417045495659     steps=   99 RMS= 0.65982E-02 Markov E=    -120.535411332077     t=     1605.3
guidesymopt> initial guidesym value for identity orientation=    -20.28877648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98147942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78189221     iterations=     8 aa     0.497373       -0.903629       -0.213921    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98147942     iterations=    13 aa      2.11661         1.06230       -0.244445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78189221     iterations=    14 aa    -0.628253        -1.09983        -2.03505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54706322     iterations=     6 aa     -1.82691       -0.988897        0.170525E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40463437     iterations=    11 aa      2.04070         2.19294       -0.735872E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67427910     iterations=    11 aa     -2.26470         1.59348        -1.20377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40463437     iterations=     8 aa      2.92753        0.813018       -0.179162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08755494     iterations=     9 aa      1.29561        0.376247       -0.364038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51307116     iterations=    11 aa    -0.642786        -2.08290        0.636317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70752024     iterations=    10 aa    -0.293042E-01    -1.06894         1.22832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51307116     iterations=     9 aa     -1.33032        -1.64802        0.193705    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98147942     iterations=    11 aa     0.693061E-02   -0.888203         1.62484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67427910     iterations=    12 aa     -1.54236        -1.72395        0.360770E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40463437     iterations=     7 aa     0.707203         2.90591        0.421967E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48184701     iterations=    12 aa     -1.45219       -0.986536        -1.53330    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98147942     iterations=    11 aa    -0.682873         2.53690        0.980124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10333725     iterations=     7 aa      1.90052       -0.629329        -2.43676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98299856     iterations=     9 aa     -2.10915        -1.57350        0.437471    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21307824     iterations=    19 aa    -0.961983        0.303548        0.978909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34068828     iterations=     9 aa     -1.94364       -0.276311       -0.166742    
guidesymopt> BEST orientation guidesym value     -21.21307824     for aa    -0.9619825462        0.3035478290        0.9789088554     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4170455     RMS=    0.6598156622E-02
guidesymcheck> mean and sd:         0.3812976052        0.3542816181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6697506690        1.6697506690       -3.1116152131
guidesymcheck> mean and sd:         0.3986643729        0.3776625496 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.6225846393        3.2923353083       -3.1116152131
      64        1.7241874788        1.9274165939       -2.8131919464
guidesymcheck> suggest replacing atom       64 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26433 E=     -119.6827741606 steps=   65 RMS= 0.70008E-02                               t=     1605.4
guidesymcheck> suggest replacing atom       17 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26434 E=     -120.3276085455 steps=   53 RMS= 0.57590E-02                               t=     1605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26435 E=    -119.843697798597     steps=  152 RMS= 0.65378E-02 Markov E=    -120.417045495659     t=     1605.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26436 E=    -120.670359476357     steps=  127 RMS= 0.72065E-02 Markov E=    -120.417045495659     t=     1605.5
guidesymopt> initial guidesym value for identity orientation=    -20.35289620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78799630    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04590376     iterations=    15 aa     -1.83163         1.42354        0.915528E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15901618     iterations=    23 aa      1.63801        -1.94101        0.484678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03344131     iterations=     8 aa     0.333754         2.87364       -0.597980    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04590376     iterations=    10 aa      1.98759         2.09164        -1.26020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18311906     iterations=     9 aa    -0.843276         1.55916        -1.94916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05732209     iterations=    11 aa    -0.215033        -2.27364        -1.95386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22353761     iterations=     8 aa      1.31281        -1.04525         1.31971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40198418     iterations=    12 aa    -0.249150E-01    0.322722E-01     1.28679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10358432     iterations=    16 aa     0.504573       -0.860728E-01    -2.55604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78799630     iterations=    16 aa     -1.70117        -1.20202       -0.394852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05732209     iterations=     7 aa      1.43736        -1.01580       -0.612520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92623440     iterations=     7 aa     0.456567       -0.879415         2.20603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32131763     iterations=    10 aa    -0.297461        -2.21698         1.98978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95250263     iterations=    16 aa     0.178581        -2.25798       -0.746840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22353761     iterations=    19 aa    -0.922281        -1.32592        -1.04707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20699689     iterations=     8 aa      1.72940       -0.543591         1.53663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15750297     iterations=     8 aa     0.966972        -1.04606        0.795733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78799630     iterations=     7 aa     0.216531         1.09371        0.789039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38425360     iterations=     8 aa      1.88401        0.273225E-01     1.13907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92623440     iterations=    22 aa     0.239310E-01   -0.856576         1.37232    
guidesymopt> BEST orientation guidesym value     -21.04590376     for aa     -1.831627660         1.423538860        0.9155275415E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6703595     RMS=    0.7206487636E-02
guidesymcheck> mean and sd:         0.4443852305        0.4540480453 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        2.0801163617        2.0801163617       -3.6096279973
      24        2.2931759719        2.2931759719       -3.0834260038
guidesymcheck> suggest replacing atom       24 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26437 E=     -119.7526634771 steps=   59 RMS= 0.78739E-02                               t=     1605.6
guidesymcheck> suggest replacing atom       17 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26438 E=     -120.6700022314 steps=   51 RMS= 0.63652E-02                               t=     1605.6
guidesymcheck> mean and sd:         0.4207087423        0.3887715733 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9232232706        4.0033396323       -3.6170711864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26439 E=    -119.889885088638     steps=  110 RMS= 0.50242E-02 Markov E=    -120.670359476357     t=     1605.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26440 E=    -120.278145651402     steps=  101 RMS= 0.63725E-02 Markov E=    -120.670359476357     t=     1605.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26441 E=    -120.929444589248     steps=   63 RMS= 0.64791E-02 Markov E=    -120.670359476357     t=     1605.8
guidesymopt> initial guidesym value for identity orientation=    -20.32502956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80733636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32371669     iterations=    15 aa      1.54821         1.07296        -1.44052    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80838756     iterations=    22 aa     -2.31083        0.700306        -1.33435    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80733636     iterations=    11 aa     -1.02458        0.569534E-01     1.15388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64747461     iterations=    13 aa    -0.802016       -0.420376       -0.626996    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35412381     iterations=    20 aa     0.906873       -0.472183E-01     1.29068    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25620506     iterations=    11 aa     0.235782         1.79424       -0.514035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80733636     iterations=    19 aa      1.86359        -1.13449        0.156705    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35412381     iterations=    11 aa     0.608353E-01     2.46146       -0.830738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80838756     iterations=    10 aa     0.939414        0.562699       -0.640770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80733636     iterations=    16 aa     0.371792        -2.26771       -0.796203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43542505     iterations=    13 aa     -1.01209        -2.91380        0.876506E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39964683     iterations=     7 aa      1.26042       -0.878022         2.61942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64747461     iterations=    17 aa     -1.01328        0.966702E-01    -1.69172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64747461     iterations=    21 aa     -3.50888        0.734438E-01     1.24549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64747461     iterations=    19 aa     0.880538       -0.953037         2.71538    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66733038     iterations=     9 aa    -0.455989         2.22081        -1.11475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80733636     iterations=    10 aa    -0.850500        -1.29214         2.94101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80838756     iterations=    13 aa    -0.916188         1.11931         2.37660    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35412381     iterations=    13 aa      1.04574         2.43046        -1.11799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43542505     iterations=     9 aa      3.07400       -0.889583        0.844021E-01
guidesymopt> BEST orientation guidesym value     -21.35412381     for aa     0.9068728776       -0.4721830504E-01     1.290677949     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9294446     RMS=    0.6479122380E-02
guidesymcheck> mean and sd:         0.3736860657        0.3736189757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0220368040        2.0220368040       -3.8501869981
guidesymcheck> mean and sd:         0.3872198037        0.3855580676 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.7056188843        1.9933802406       -2.4528913881
      17        1.7926847743        3.2181971066       -3.7379942934
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26442 E=     -119.5151803326 steps=   58 RMS= 0.48363E-02                               t=     1605.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26443 E=     -120.4225997474 steps=   64 RMS= 0.67489E-02                               t=     1605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26444 E=    -119.694099329943     steps=   96 RMS= 0.79764E-02 Markov E=    -120.929444589248     t=     1605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26445 E=    -120.929780304773     steps=   57 RMS= 0.66389E-02 Markov E=    -120.929444589248     t=     1606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26446 E=    -120.929033395117     steps=  134 RMS= 0.69655E-02 Markov E=    -120.929780304773     t=     1606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26447 E=    -120.932261362240     steps=   74 RMS= 0.55125E-02 Markov E=    -120.929033395117     t=     1606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26448 E=    -118.507072236054     steps=   79 RMS= 0.57012E-02 Markov E=    -120.932261362240     t=     1606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26449 E=    -121.174210745549     steps=   90 RMS= 0.63827E-02 Markov E=    -120.932261362240     t=     1606.2
guidesymopt> initial guidesym value for identity orientation=    -20.34404042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89366356    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89366356     iterations=    33 aa    -0.358387        0.944741       -0.767609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78656380     iterations=    19 aa     -2.17507       -0.436057       -0.823929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78656380     iterations=     6 aa     0.656156E-02     1.11294         1.19356    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37301860     iterations=    12 aa     0.726566       -0.461911        0.349366    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37301860     iterations=    10 aa     -1.33018         1.86906       -0.207706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57123805     iterations=    11 aa    -0.723179       -0.518648       -0.359292    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.37301860     iterations=    16 aa     0.657288E-01     2.44393       -0.834609    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37301860     iterations=    16 aa    -0.979897E-01     2.41798       -0.774899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48887635     iterations=    12 aa      1.50300        -1.05164        0.346459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89366356     iterations=    14 aa     0.829113        -2.03108       -0.450748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57123805     iterations=    10 aa    -0.142991         2.40261        0.830185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54508848     iterations=     8 aa    -0.647336         2.25487         1.22284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57123805     iterations=    15 aa      1.19420         1.92551        0.214348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31105614     iterations=     9 aa      1.65544       -0.667313         1.74276    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37301860     iterations=    12 aa    -0.864481         2.16094       -0.450197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13775043     iterations=    10 aa      2.59438        0.912963       -0.682445    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37301860     iterations=    14 aa     0.259269         2.46274       -0.901243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18505542     iterations=    12 aa     0.150171        -2.21272        0.922631E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37301860     iterations=    19 aa     -1.11943         2.01676       -0.322646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78656380     iterations=    13 aa     0.535988        0.893896        0.230009    
guidesymopt> BEST orientation guidesym value     -21.37301860     for aa    -0.8644813188         2.160944464       -0.4501969113     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1742107     RMS=    0.6382692499E-02
guidesymcheck> mean and sd:         0.3783705423        0.3740331893 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3834000017        2.3834000017       -2.7346152648
guidesymcheck> mean and sd:         0.3744031687        0.3287982316 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8941362373        2.0391704832       -3.9295356874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26450 E=    -119.832758200469     steps=  118 RMS= 0.74002E-02 Markov E=    -121.174210745549     t=     1606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26451 E=    -121.174523531704     steps=   65 RMS= 0.55770E-02 Markov E=    -121.174210745549     t=     1606.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26452 E=    -119.288188347041     steps=  120 RMS= 0.65165E-02 Markov E=    -121.174523531704     t=     1606.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26453 E=    -121.175185940486     steps=   61 RMS= 0.53277E-02 Markov E=    -121.174523531704     t=     1606.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26454 E=    -120.230485026723     steps=   57 RMS= 0.62411E-02 Markov E=    -121.175185940486     t=     1606.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26455 E=    -120.719957669670     steps=  103 RMS= 0.51707E-02 Markov E=    -121.175185940486     t=     1606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26456 E=    -119.232304713086     steps=  156 RMS= 0.79347E-02 Markov E=    -121.175185940486     t=     1606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26457 E=    -121.174078314809     steps=   60 RMS= 0.74784E-02 Markov E=    -121.175185940486     t=     1606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26458 E=    -119.989173330777     steps=  107 RMS= 0.54074E-02 Markov E=    -121.174078314809     t=     1606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26459 E=    -121.159681732932     steps=   74 RMS= 0.78845E-02 Markov E=    -121.174078314809     t=     1606.8
guidesymopt> initial guidesym value for identity orientation=    -20.37185722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93655179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11985578     iterations=    12 aa      1.17436        0.108213        0.751127E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34615282     iterations=     9 aa     -1.50410        0.850898         1.43381    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40429191     iterations=    13 aa     0.961687        0.883376E-01     1.60344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54492044     iterations=    12 aa      1.93896       -0.237331         1.01732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33099133     iterations=    13 aa     -1.76372        0.140605        -1.04664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93655179     iterations=    14 aa    -0.246571         1.02137        -1.00685    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.40429191     iterations=    12 aa     -2.01686        -2.00359         1.29800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34615282     iterations=    11 aa     -2.02149       -0.614056        -2.00691    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40429191     iterations=    10 aa     0.871335       -0.210321        0.995876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83206640     iterations=    12 aa      1.23121       -0.658317        -2.43420    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40429191     iterations=    24 aa     -2.44141       -0.608223        0.974901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81807377     iterations=    19 aa     -1.05580        0.549822        -1.88068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53416001     iterations=    11 aa      1.37103       -0.610818       -0.665268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36677464     iterations=     8 aa     -2.39244       -0.819844        0.181270E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81807377     iterations=    12 aa     -1.05092       -0.308244E-02    -1.02053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93655179     iterations=    16 aa      2.31884        0.571980         1.11655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34615282     iterations=    16 aa     -1.60155        0.744594         1.54851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58015457     iterations=    10 aa     -1.03165        0.281209        -1.96758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93655179     iterations=    19 aa     -1.08023        -1.00695         2.69543    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40429191     iterations=    20 aa     0.203133       -0.880098        -1.07564    
guidesymopt> BEST orientation guidesym value     -21.40429191     for aa     0.8713346001       -0.2103208311        0.9958757320     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1596817     RMS=    0.7884477662E-02
guidesymcheck> mean and sd:         0.3750211056        0.3179275312 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7909130753        1.7909130753       -3.8932899037
guidesymcheck> mean and sd:         0.3795838066        0.3692427035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4175664302        2.5708481725       -2.7019083109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26460 E=    -121.174009465140     steps=   56 RMS= 0.68141E-02 Markov E=    -121.159681732932     t=     1606.8
guidesymopt> initial guidesym value for identity orientation=    -20.33830845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88048058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22847188     iterations=    15 aa     -1.58350         1.49966        -1.58080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10551289     iterations=     8 aa     -1.95315        0.480121E-01   -0.981064E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32362012     iterations=    14 aa     -1.27951        -1.29706        -1.38517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31050595     iterations=     9 aa      1.27311         1.29378        -1.24167    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37053297     iterations=     9 aa     0.847768       -0.257031        0.861324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88048058     iterations=    15 aa     0.346780        -2.21958       -0.712009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.37053297     iterations=     9 aa    -0.417098        -1.00755        -2.23399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14065909     iterations=    22 aa    -0.476944       -0.235218       -0.616403E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30493349     iterations=     7 aa     -2.51468       -0.317065       -0.150425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32362012     iterations=     7 aa     -2.06521       -0.931121E-01     2.16307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45246834     iterations=     8 aa      1.34070        0.744443        0.821249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05430825     iterations=     9 aa      2.94608        0.431446         1.10985    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37053297     iterations=    10 aa     0.705527       -0.490803        0.274797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31050595     iterations=    12 aa     -1.03527        -1.23826        -1.20129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24634110     iterations=    11 aa      1.63154        0.276276        0.343308E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69281311     iterations=    14 aa      2.22581       -0.420048E-01   -0.668810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78334626     iterations=    10 aa     -2.04780       -0.730233       -0.661260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88048058     iterations=     8 aa      2.33027        0.283881        0.993700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45246834     iterations=     7 aa      1.47084       -0.173542       -0.185353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32362012     iterations=    10 aa     0.962641         1.34231        -1.21012    
guidesymopt> BEST orientation guidesym value     -21.37053297     for aa    -0.4170984203        -1.007548759        -2.233992405     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1740095     RMS=    0.6814120243E-02
guidesymcheck> mean and sd:         0.3748450845        0.3305326249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9275718943        1.9275718943       -3.9221338424
guidesymcheck> mean and sd:         0.3778995138        0.3750959504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.3957806148        2.5404811713       -2.7403052943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26461 E=    -120.371442302503     steps=  136 RMS= 0.60889E-02 Markov E=    -121.174009465140     t=     1607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26462 E=    -120.390531551778     steps=  104 RMS= 0.58523E-02 Markov E=    -121.174009465140     t=     1607.0
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26463 E=    -121.174446858668     steps=   54 RMS= 0.75592E-02 Markov E=    -121.174009465140     t=     1607.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26464 E=    -119.386502762167     steps=  129 RMS= 0.76839E-02 Markov E=    -121.174446858668     t=     1607.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26465 E=    -121.165094478969     steps=  110 RMS= 0.60138E-02 Markov E=    -121.174446858668     t=     1607.2
guidesymopt> initial guidesym value for identity orientation=    -20.37623839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93930911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30727784     iterations=    11 aa    -0.783019         1.37878        0.640228    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42238396     iterations=    13 aa     0.620810         2.45421       -0.991998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18100141     iterations=     8 aa      1.15790        0.800372        -2.03747    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.42238396     iterations=    11 aa     -1.38739         1.82521       -0.147012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21634293     iterations=     9 aa     -2.59297         1.08465         1.10284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79209629     iterations=    17 aa     -1.08622        0.197200        -1.31819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18685005     iterations=    10 aa     0.898802        -1.93053         1.87316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35210909     iterations=    10 aa      1.26472       -0.875436       -0.951225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67627609     iterations=     6 aa      1.15251       -0.145038        -1.84376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67627609     iterations=    10 aa      2.70621        -1.26445         1.55518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28967351     iterations=     9 aa     -1.30156         1.37939       -0.108831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30727784     iterations=     8 aa     0.218951        -1.57673        0.436846E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30727784     iterations=     8 aa      1.98670        0.535189        -2.07636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35210909     iterations=     9 aa      1.02428         1.29544         1.45949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67627609     iterations=     8 aa    -0.542671         1.08609         2.05906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93930911     iterations=    13 aa    -0.116362        -2.31448       -0.946723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39483560     iterations=    14 aa    -0.329725E-01   -0.725725E-02     1.09278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79209629     iterations=    10 aa      1.93999        -1.55997        -1.30396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21168423     iterations=    14 aa    -0.718921        0.804348        -1.17918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59049001     iterations=    10 aa    -0.935800       -0.575028       -0.418983    
guidesymopt> BEST orientation guidesym value     -21.42238396     for aa     -1.387388805         1.825207335       -0.1470118123     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1650945     RMS=    0.6013807764E-02
guidesymcheck> mean and sd:         0.3508389645        0.3199037685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8706771303        1.8706771303       -2.6858711737
guidesymcheck> mean and sd:         0.3480085872        0.2975303493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3386532948        1.5344788523       -4.0226856846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26466 E=    -120.681432727700     steps=   98 RMS= 0.62422E-02 Markov E=    -121.165094478969     t=     1607.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26467 E=    -119.831613946039     steps=  137 RMS= 0.73419E-02 Markov E=    -121.165094478969     t=     1607.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26468 E=    -121.175085770426     steps=   73 RMS= 0.60080E-02 Markov E=    -121.165094478969     t=     1607.4
guidesymopt> initial guidesym value for identity orientation=    -20.32907257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34724121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14135326     iterations=    15 aa    -0.709254       -0.119834        -2.25236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30216373     iterations=    11 aa     0.431798        0.472154         1.00621    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10380748     iterations=     8 aa    -0.985111         2.08190        -1.43530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20759446     iterations=     8 aa     0.430967         1.09829        -1.03274    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67226929     iterations=    17 aa      1.47783        -1.14598         3.23973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34724121     iterations=     9 aa      1.57522        -2.68935        0.216238E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88462151     iterations=    12 aa      2.16978         1.44261         1.37995    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37120407     iterations=     5 aa     0.809515E-01   -0.929514        -1.36353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29446923     iterations=    10 aa    -0.534314         1.44444       -0.802863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34724121     iterations=    15 aa      2.98989       -0.933752        0.422171E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77908207     iterations=    14 aa     0.687518        0.776746       -0.104518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61365401     iterations=     7 aa     -1.69246         1.15453       -0.267299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67226929     iterations=     8 aa      1.39758        -2.42532        -1.52030    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37120407     iterations=    10 aa     0.855777         2.44195        -1.08006    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37120407     iterations=    15 aa     0.740128       -0.443151        0.401702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30416893     iterations=     9 aa     0.539935        -1.40418        0.510103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53816866     iterations=    19 aa     0.639624       -0.990839         2.41450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88462151     iterations=    23 aa    -0.641295E-01     1.07683        -1.33217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18674987     iterations=     9 aa     -2.32754       -0.978269        -1.14473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29606829     iterations=    11 aa    -0.119028        -1.83647         1.30979    
guidesymopt> BEST orientation guidesym value     -21.37120407     for aa     0.7401276974       -0.4431510411        0.4017021237     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1750858     RMS=    0.6008044161E-02
guidesymcheck> mean and sd:         0.3752411720        0.3331020477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9387162603        1.9387162603       -3.9254919156
guidesymcheck> mean and sd:         0.3775822889        0.3775061209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4181241718        2.5603377700       -2.7364103764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26469 E=    -120.110760838579     steps=   60 RMS= 0.75060E-02 Markov E=    -121.175085770426     t=     1607.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26470 E=    -121.160573925997     steps=   60 RMS= 0.74149E-02 Markov E=    -121.175085770426     t=     1607.5
guidesymopt> initial guidesym value for identity orientation=    -20.36167190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93237419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93237419     iterations=    10 aa     0.839853        -1.99451       -0.460002    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27485876     iterations=     9 aa     -1.29690        -1.32255        0.710406    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40058630     iterations=    11 aa     -2.41006        0.518221E-01    0.751260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93237419     iterations=     7 aa     -1.15020       -0.704758         2.36100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65261385     iterations=    12 aa    -0.470971       -0.999982        0.616472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09913179     iterations=     9 aa      1.90917       -0.260290       -0.758201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80522187     iterations=    22 aa     0.591358         2.18912        0.843519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93237419     iterations=    11 aa    -0.254546         1.03080        -1.00006    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40058630     iterations=    14 aa     0.200775         2.44994       -0.864629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80522187     iterations=     9 aa     -1.07061        0.448411        -1.73160    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40058630     iterations=    14 aa     0.710445       -0.485661        0.325049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93237419     iterations=    11 aa      2.30575        0.612810         1.14043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31550195     iterations=     8 aa      1.60418         1.78130       -0.504720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31550195     iterations=     8 aa     0.687620       -0.658834         1.91338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93237419     iterations=    12 aa     -1.03555        -2.26410        -1.29725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35976011     iterations=     8 aa      1.35660        -1.57386        0.650137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93237419     iterations=    11 aa    -0.178588        -2.29941       -0.977237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15349870     iterations=    14 aa    -0.199438       -0.161217       -0.367029    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.40058630     iterations=    11 aa     0.926385       -0.600140E-01     1.32282    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40058630     iterations=    13 aa     -1.35710         1.84575       -0.170615    
guidesymopt> BEST orientation guidesym value     -21.40058630     for aa     0.9263853672       -0.6001396962E-01     1.322821489     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1605739     RMS=    0.7414895231E-02
guidesymcheck> mean and sd:         0.3736725108        0.3129108835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7314572419        1.7314572419       -3.8699650661
guidesymcheck> mean and sd:         0.3795264683        0.3721399812 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4628221727        2.6263735246       -2.6793871873
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26471 E=    -121.174950226921     steps=   91 RMS= 0.60706E-02 Markov E=    -121.160573925997     t=     1607.6
guidesymopt> initial guidesym value for identity orientation=    -20.32215450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87838204    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36307738     iterations=    20 aa     -1.31240         1.88092       -0.215729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28031729     iterations=    14 aa      1.69946       -0.274218        0.830724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87838204     iterations=    14 aa     0.603163         1.13846        -2.28809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45740115     iterations=     6 aa     0.893150         1.43797        -2.07644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18645805     iterations=     8 aa      1.05836        0.437606        -2.10624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76012273     iterations=     9 aa     0.221778         1.04672        0.828881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87838204     iterations=    13 aa     -2.02808        -1.91949        -1.50416    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36307738     iterations=    12 aa     0.853092         2.44107        -1.08014    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31662409     iterations=    12 aa      1.75935       -0.683808         1.54878    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18300958     iterations=    18 aa     -1.63442        0.843948         2.40325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87838204     iterations=     9 aa     -1.14090       -0.420795         2.04494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87838204     iterations=     6 aa    -0.693118        0.704979       -0.234443E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87838204     iterations=    11 aa      1.77848        -1.22602        0.205614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29321060     iterations=     9 aa     0.532179       -0.525291        -2.09522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46159101     iterations=    10 aa      1.34464        0.736908        0.812867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76012273     iterations=     9 aa    -0.904104        -1.91457        0.268911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46159101     iterations=    16 aa     -1.59494       -0.551201        0.508058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87838204     iterations=    27 aa    -0.989039        0.282306        0.920092    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36307738     iterations=    11 aa     -1.51355         1.71318       -0.968929E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52380198     iterations=    11 aa     0.980567         1.84751        0.361749    
guidesymopt> BEST orientation guidesym value     -21.36307738     for aa     -1.312398558         1.880920430       -0.2157293100     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1749502     RMS=    0.6070632190E-02
guidesymcheck> mean and sd:         0.3770814552        0.3752764104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3974725755        2.3974725755       -2.7361639654
guidesymcheck> mean and sd:         0.3754950269        0.3359721206 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9583928845        2.1052052570       -3.9309228292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26472 E=    -119.059456856013     steps=  105 RMS= 0.51827E-02 Markov E=    -121.174950226921     t=     1607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26473 E=    -121.164943068919     steps=   83 RMS= 0.69355E-02 Markov E=    -121.174950226921     t=     1607.7
guidesymopt> initial guidesym value for identity orientation=    -20.36645679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83859937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13811040     iterations=     8 aa     0.373289         1.79529       -0.717011    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42587275     iterations=     9 aa     0.995497        0.395454         2.13534    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42587275     iterations=    18 aa    -0.365532         2.34363       -0.649607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04444993     iterations=     8 aa     -1.35748        -2.57722        0.597592    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42587275     iterations=    16 aa     -1.99130        -2.05315         1.31224    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42587275     iterations=    14 aa     0.975798        0.135731         1.70139    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42587275     iterations=     7 aa     0.943635       -0.165644E-01     1.41545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38680516     iterations=    12 aa    -0.612736        0.495332E-01     1.42160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83859937     iterations=    10 aa      1.92522        -1.01236        0.322606    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71598144     iterations=     9 aa     -2.20493       -0.433362       -0.805671    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42587275     iterations=    11 aa    -0.960179         2.10175       -0.379259    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42587275     iterations=    11 aa     -2.41991       -0.302064E-01    0.787878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06849297     iterations=    10 aa    -0.978877         1.43405        -2.25594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60489750     iterations=    13 aa     0.668424        -1.23545         2.20481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33579111     iterations=    11 aa      1.34545       -0.696699       -0.752276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71598144     iterations=    10 aa     0.129642         1.05069        0.998178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83859937     iterations=    16 aa      1.42087        -1.62568       -0.101869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35544765     iterations=     9 aa    -0.766835        -1.47340       -0.922953    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42587275     iterations=    12 aa     -2.40342        0.768690E-01    0.747526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25163319     iterations=     6 aa     0.172905         1.60504         1.90502    
guidesymopt> BEST orientation guidesym value     -21.42587275     for aa    -0.9601791870         2.101751074       -0.3792590900     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1649431     RMS=    0.6935526590E-02
guidesymcheck> mean and sd:         0.3564867956        0.3366798070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.1334202989        2.1334202989       -2.8358786297
guidesymcheck> mean and sd:         0.3576259612        0.3185665899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8556358082        2.0100923758       -4.0130027522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26474 E=    -120.525253301989     steps=   75 RMS= 0.68951E-02 Markov E=    -121.164943068919     t=     1607.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26475 E=    -121.124900058165     steps=   65 RMS= 0.54395E-02 Markov E=    -121.164943068919     t=     1607.8
guidesymopt> initial guidesym value for identity orientation=    -20.41896836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46325424    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95577979     iterations=    17 aa    -0.629027        -2.33107        -1.13214    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.49814133     iterations=     7 aa    -0.361572         2.35674       -0.617316    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.49814133     iterations=    13 aa     0.471541       -0.701522       -0.334459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95577979     iterations=    10 aa     -1.06468        0.903372E-01     1.27084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15136808     iterations=    13 aa    -0.109525        0.550790         1.96143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37242585     iterations=     8 aa      2.04234       -0.188942         2.02015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65210742     iterations=     9 aa    -0.194566         2.23874         1.04342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78530303     iterations=     8 aa     -2.13926       -0.677486       -0.650047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95577979     iterations=     9 aa    -0.212457         1.02243        -1.06717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78530303     iterations=    11 aa    -0.745745        -2.06266        0.385841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78530303     iterations=    12 aa      1.01005        -2.24176         1.16587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24845945     iterations=     9 aa    -0.358597       -0.400098        0.893027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28112417     iterations=    21 aa     0.861659        -1.39762        -1.56929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21895298     iterations=    14 aa     -1.59239        -1.07063        0.440108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38795376     iterations=     6 aa     -1.82279         1.76573       -0.348264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46325424     iterations=    16 aa    -0.500838E-01   -0.405080E-01     2.46540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78530303     iterations=     9 aa     -2.36345        0.992114        -1.30182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24845945     iterations=     8 aa     0.949040         2.57315        0.539629    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49814133     iterations=     7 aa     0.884668       -0.148931         1.18889    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.49814133     iterations=    13 aa     -2.38192        0.301513        0.671106    
guidesymopt> BEST orientation guidesym value     -21.49814133     for aa    -0.3615721866         2.356739351       -0.6173158861     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1249001     RMS=    0.5439494002E-02
guidesymcheck> mean and sd:         0.3503635629        0.3186338167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7789106733        1.7789106733       -2.7266227312
guidesymcheck> mean and sd:         0.3367755776        0.2786863731 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26476 E=    -119.906730820187     steps=  102 RMS= 0.59597E-02 Markov E=    -121.124900058165     t=     1607.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26477 E=    -120.318531823454     steps=   72 RMS= 0.76158E-02 Markov E=    -121.124900058165     t=     1608.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26478 E=    -120.088558844679     steps=   64 RMS= 0.48966E-02 Markov E=    -121.124900058165     t=     1608.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26479 E=    -121.145885357901     steps=   96 RMS= 0.66362E-02 Markov E=    -121.124900058165     t=     1608.1
guidesymopt> initial guidesym value for identity orientation=    -20.35950481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72119747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65068987     iterations=    13 aa     -1.05346         2.21648         1.39066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67206986     iterations=    12 aa      1.12024         1.97696        0.282430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69080156     iterations=    13 aa    -0.887532        -1.88729        0.276409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11666788     iterations=     7 aa    -0.480020        0.586795         1.19104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69080156     iterations=    12 aa     0.550472        0.917942        0.226675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41881347     iterations=     9 aa      1.09299        0.562961         1.55288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13826020     iterations=    13 aa     -1.13930       -0.907434       -0.231143E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72119747     iterations=     9 aa     -1.02101        -1.09774         2.84013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69080156     iterations=    14 aa     -1.22700        -1.67221        0.400606E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65068987     iterations=     7 aa      2.24166       -0.500848        -1.13822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06344392     iterations=     8 aa      1.62385        -1.48850        0.770012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00709158     iterations=     7 aa     0.275549        0.385700E-01     1.91441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39179448     iterations=     8 aa      2.90601        -1.11965        0.270596E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21566429     iterations=    12 aa     -2.34307        -1.18392         1.14589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24802169     iterations=    11 aa     -1.66175        -1.08117        -1.66773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69080156     iterations=     9 aa      1.20900        -2.09613         1.32738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24802169     iterations=     8 aa     -1.00046         1.18158        0.865672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72119747     iterations=    14 aa     0.117241        -2.29106       -0.807740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29725896     iterations=     9 aa     0.432628        -1.73327        -1.94438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67206986     iterations=    13 aa     0.425156        -1.02483         2.16020    
guidesymopt> BEST orientation guidesym value     -21.21566429     for aa     -2.343066219        -1.183922464         1.145889693     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1458854     RMS=    0.6636159190E-02
guidesymcheck> mean and sd:         0.3953520346        0.3792003993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3815086581        2.3815086581       -2.7132422194
guidesymcheck> mean and sd:         0.3903784902        0.3123292988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26480 E=    -119.933875607843     steps=  123 RMS= 0.67293E-02 Markov E=    -121.145885357901     t=     1608.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26481 E=    -120.365817958716     steps=   73 RMS= 0.78426E-02 Markov E=    -121.145885357901     t=     1608.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26482 E=    -119.303834672444     steps=  139 RMS= 0.74664E-02 Markov E=    -121.145885357901     t=     1608.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26483 E=    -121.174551146115     steps=   60 RMS= 0.73408E-02 Markov E=    -121.145885357901     t=     1608.3
guidesymopt> initial guidesym value for identity orientation=    -20.32891373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80388236    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62113568     iterations=    15 aa    -0.887630       -0.249312       -0.973673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25076398     iterations=    15 aa      1.27650       -0.766025        -1.39491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18372783     iterations=     7 aa     -2.73751       -0.232062        -1.40352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75378703     iterations=     8 aa     0.270014         1.05697        0.737779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16202942     iterations=    14 aa     -2.68966       -0.456329        -1.61908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36750589     iterations=    22 aa     -2.04192         2.42920       -0.316104E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09952131     iterations=    10 aa    -0.824841       -0.301768        0.795245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62113568     iterations=    18 aa     0.508003        -1.01676         2.27338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36750589     iterations=    17 aa     -1.86289        -2.49609       -0.413602E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80388236     iterations=    12 aa    -0.841705        0.521404        0.410510    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35608563     iterations=    10 aa     -1.23756         1.93455       -0.255114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20713809     iterations=     7 aa      1.58705        0.532451        0.250973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36750589     iterations=    16 aa      2.93167        -1.07724        0.517893E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35608563     iterations=    13 aa     -1.39304        -2.76412         1.35727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52497638     iterations=    21 aa     -2.04550         1.86167         1.63214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80388236     iterations=     8 aa      1.64334        -1.40230        0.829520E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62113568     iterations=    16 aa     -1.53022         2.22526         1.25217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63852257     iterations=     8 aa      1.85765         1.07826       -0.542386E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35608563     iterations=    12 aa    -0.646446E-01   -0.970876        -1.64018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57006465     iterations=    11 aa     0.880092       -0.674095       -0.466476    
guidesymopt> BEST orientation guidesym value     -21.35608563     for aa     -1.237560777         1.934552536       -0.2551144421     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1745511     RMS=    0.7340804535E-02
guidesymcheck> mean and sd:         0.3784177518        0.3724282262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3437483164        2.3437483164       -2.7395361169
guidesymcheck> mean and sd:         0.3767850609        0.3372669541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9841144657        2.1454287764       -3.9311836835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26484 E=    -121.164704745589     steps=   85 RMS= 0.74006E-02 Markov E=    -121.174551146115     t=     1608.4
guidesymopt> initial guidesym value for identity orientation=    -20.35031688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32415600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66998114     iterations=    17 aa      1.62780         1.37782        0.156005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13755993     iterations=    12 aa     -2.25472        -1.38558       -0.849435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26140712     iterations=     7 aa      1.19683        0.945715         1.22554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77770225     iterations=    17 aa      1.25396       -0.359179        -2.11097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72377553     iterations=     9 aa      1.91104        -1.08613        0.191697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26140712     iterations=    16 aa     0.662126         1.65637         2.01013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18525349     iterations=     6 aa    -0.830851       -0.435751         1.13067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16160033     iterations=     7 aa     0.688582        -2.39123         1.91402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16160033     iterations=    10 aa      1.31754        0.864451E-01   -0.369063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73169535     iterations=    13 aa      1.80402         1.91046         1.27827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31528617     iterations=     8 aa     -2.45136        0.988020       -0.556991    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32415600     iterations=    10 aa     0.994620        0.504431         2.30175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46715866     iterations=    16 aa      1.74454       -0.967725        0.276420E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72377553     iterations=    23 aa    -0.682264E-01     1.05482        -1.50137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16160033     iterations=     9 aa      1.06944        -2.40365         2.00477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13480542     iterations=     7 aa    -0.571489        0.895712        0.758755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77770225     iterations=     9 aa      1.06670        -2.15504         1.24143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46715866     iterations=     6 aa      2.07958        0.309231        0.848932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77770225     iterations=    16 aa      1.10375        -1.46996        -3.09521    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32415600     iterations=    13 aa     0.261409       -0.856940       -0.927093    
guidesymopt> BEST orientation guidesym value     -21.32415600     for aa     0.8596055080       -0.2517954042        0.9244696753     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1647047     RMS=    0.7400556859E-02
guidesymcheck> mean and sd:         0.3782439735        0.3300844774 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8772178832        1.8772178832       -4.0130119466
guidesymcheck> mean and sd:         0.3738222255        0.3452107825 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.1410646914        2.2970039020       -2.8352367620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26485 E=    -120.287313359868     steps=  124 RMS= 0.64223E-02 Markov E=    -121.164704745589     t=     1608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26486 E=    -121.174020478431     steps=   80 RMS= 0.70018E-02 Markov E=    -121.164704745589     t=     1608.6
guidesymopt> initial guidesym value for identity orientation=    -20.30143688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69533664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13488109     iterations=    10 aa     -2.45372        -1.06375       -0.209067    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79397626     iterations=    23 aa    -0.279992        -2.09270        0.631767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69533664     iterations=     8 aa    -0.781344        0.506850        0.976413E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79397626     iterations=    20 aa     -2.15908       -0.348875       -0.917905    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79397626     iterations=     9 aa    -0.384871E-01     1.17235         1.21523    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26183285     iterations=    13 aa     0.987662        0.304773         1.97194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79397626     iterations=    15 aa    -0.647792         1.17945         2.02190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69533664     iterations=     7 aa    -0.414020        -2.46352        -1.12339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70224877     iterations=    19 aa     -1.63962         2.20427         1.22560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34869327     iterations=    17 aa     0.683101        -1.49763        0.397574    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26183285     iterations=    14 aa     0.774425       -0.397875        0.542453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68526172     iterations=    12 aa    -0.255488        -2.52139        -1.16967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07628561     iterations=     8 aa    -0.124783       -0.236110        0.191110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56562909     iterations=     9 aa      1.02573        0.825673         1.89558    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26183285     iterations=    12 aa     0.970325        0.645284         2.48245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69533664     iterations=    11 aa    -0.826658        0.434668        0.266934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49716886     iterations=     9 aa     -1.73729         1.78962         1.50492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35880773     iterations=    11 aa     0.475681E-02    0.442982E-01    -1.12578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03757938     iterations=    16 aa    -0.515814        0.159539        -1.32191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34869327     iterations=    14 aa     -1.14333        -1.39166        -1.28057    
guidesymopt> BEST orientation guidesym value     -21.26183285     for aa     0.7744246260       -0.3978752856        0.5424529862     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1740205     RMS=    0.7001803969E-02
guidesymcheck> mean and sd:         0.3907021939        0.3411414821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9792554805        1.9792554805       -3.9263877314
guidesymcheck> mean and sd:         0.3950951373        0.3855845145 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4397251704        2.5910687284       -2.7392700563
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26487 E=    -120.769026335506     steps=   59 RMS= 0.71011E-02 Markov E=    -121.174020478431     t=     1608.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26488 E=    -121.145603919581     steps=   64 RMS= 0.77507E-02 Markov E=    -121.174020478431     t=     1608.7
guidesymopt> initial guidesym value for identity orientation=    -20.35899928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70399994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30307517     iterations=    12 aa     0.638133         1.71133         2.04911    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18237104     iterations=    10 aa     0.991842        0.556993         2.35262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22910368     iterations=    10 aa     0.277451         1.44521        0.702041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10103417     iterations=    10 aa    -0.243059         1.66283         2.15997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78299476     iterations=    12 aa      2.45305       -0.164626       -0.849347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28941635     iterations=    21 aa      1.80458         1.58988       -0.610529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69550567     iterations=    12 aa     0.606491        -2.18762         1.10290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61784583     iterations=     9 aa      2.17322       -0.557905        0.628911    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18237104     iterations=    15 aa     0.627326       -0.598944        0.927426E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69550567     iterations=    15 aa     -2.30513        0.434180        -1.24932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35728747     iterations=    11 aa      1.17123         1.30734        -2.26622    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18237104     iterations=    13 aa     0.142332       -0.916916        -1.21202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78299476     iterations=     9 aa    -0.833733       -0.285516       -0.881571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35728747     iterations=    10 aa      2.09616        0.418595         1.45410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70399994     iterations=    16 aa     -1.19236        0.797778E-01    -1.46251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30307517     iterations=    12 aa     0.924512        -1.27853        -1.37817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61784583     iterations=    13 aa    -0.921390        0.380859        0.772192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35728747     iterations=     8 aa    -0.695185         1.10509       -0.180013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69550567     iterations=    12 aa     -2.06747       -0.588041       -0.755528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93831807     iterations=     7 aa     0.478446        -2.68223        -1.50000    
guidesymopt> BEST orientation guidesym value     -21.18237104     for aa     0.6273264100       -0.5989441897        0.9274264532E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1456039     RMS=    0.7750717961E-02
guidesymcheck> mean and sd:         0.4117529720        0.3428184040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4460667049        1.4460667049       -3.8780749856
guidesymcheck> mean and sd:         0.4130938906        0.3984761188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4095168710        3.2561830843       -2.7119802631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26489 E=    -121.125620004234     steps=   82 RMS= 0.79052E-02 Markov E=    -121.145603919581     t=     1608.8
guidesymopt> initial guidesym value for identity orientation=    -20.36695165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39753907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60821500     iterations=    28 aa     0.271960        -2.23202       -0.702624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08561798     iterations=    11 aa     -1.90897        0.727183E-01   -0.578278    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70734647     iterations=    15 aa     -1.89874       -0.910341       -0.557118    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24017038     iterations=     8 aa     0.853268E-01   -0.939780        -1.32584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28103881     iterations=     9 aa    -0.786322        -1.44520       -0.721021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23103155     iterations=    17 aa      1.72486       -0.837413        -2.14241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39753907     iterations=    12 aa    -0.940139E-02    0.285709E-01    0.209386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28103881     iterations=     9 aa      1.55169        0.884974        -1.56390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58333439     iterations=    20 aa      2.16817         1.41873         1.21078    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25849982     iterations=    16 aa    -0.473732        -2.59351        0.702486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28103881     iterations=    14 aa      1.93613       -0.586743         1.90260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86926778     iterations=    20 aa    -0.416976         2.49289        0.836611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64080233     iterations=    13 aa      2.22266        0.796869E-01    -1.03461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70734647     iterations=    11 aa      2.03843        -1.71583         1.60335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60821500     iterations=    19 aa     0.568043         1.11220        -2.18999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95117741     iterations=     9 aa     0.120966         1.86832        -2.12969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18117956     iterations=     6 aa      1.09505        0.628346        -2.08775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70734647     iterations=    11 aa      1.11426        -2.10778         1.31310    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24017038     iterations=    14 aa     0.631321       -0.598773        0.183376E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29194396     iterations=     5 aa     -1.65083       -0.600988        0.655438    
guidesymopt> BEST orientation guidesym value     -21.24017038     for aa     0.6313206175       -0.5987733414        0.1833755337E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1256200     RMS=    0.7905226688E-02
guidesymcheck> mean and sd:         0.4028099924        0.3476179154 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3991532429        0.3850743335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2627451104        2.9923608882       -2.6875565357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26490 E=    -121.094835353901     steps=   65 RMS= 0.76079E-02 Markov E=    -121.125620004234     t=     1608.8
guidesymopt> initial guidesym value for identity orientation=    -20.37823554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70285534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42022581     iterations=    12 aa    -0.803747E-02    0.442149E-01    0.818294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09114581     iterations=     9 aa     -1.35447        -1.44482        0.600671    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00599400     iterations=     8 aa    -0.523557       -0.621604        0.749147E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77630589     iterations=    18 aa     0.365976E-01     1.15194         1.13295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63673016     iterations=     9 aa    -0.202209        0.970418        -1.00078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21315521     iterations=    12 aa      1.86071       -0.612392       -0.945862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38159207     iterations=     9 aa    -0.302635         1.52585        0.367616    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00599400     iterations=    28 aa      2.39862        0.377482       -0.652779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71985494     iterations=     6 aa     -1.19172        0.287659        -1.80120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77630589     iterations=     9 aa      1.23912       -0.268358E-01    -1.64852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12694217     iterations=    10 aa     -1.08140        0.981394       -0.131964    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25393002     iterations=    14 aa     -1.74013         1.47422        0.691013E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00599400     iterations=    12 aa    -0.826540       -0.222026        -1.07143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77630589     iterations=    11 aa     -2.31120        0.572431        -1.30705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00599400     iterations=    13 aa    -0.824650       -0.225975        -1.06200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63673016     iterations=    20 aa     -1.50595        -2.16370        -1.31859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63673016     iterations=    18 aa      1.47998        -1.62154       -0.984436E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25393002     iterations=     8 aa     -2.40665       -0.891740         1.06400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38159207     iterations=     7 aa     -1.10315         1.25629         1.17921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33085302     iterations=    15 aa    -0.477288        -2.22375         1.94677    
guidesymopt> BEST orientation guidesym value     -21.25393002     for aa     -1.740130105         1.474217559        0.6910128380E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0948354     RMS=    0.7607864938E-02
guidesymcheck> mean and sd:         0.4029178179        0.3774150684 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.0406366939        2.0406366939       -2.9247459261
guidesymcheck> mean and sd:         0.3954766140        0.3376877481 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26491 E=    -120.630938516800     steps=   62 RMS= 0.78439E-02 Markov E=    -121.094835353901     t=     1608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26492 E=    -120.260585790551     steps=   88 RMS= 0.68208E-02 Markov E=    -121.094835353901     t=     1609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26493 E=    -120.657059654402     steps=   61 RMS= 0.74353E-02 Markov E=    -121.094835353901     t=     1609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26494 E=    -120.915756037553     steps=   50 RMS= 0.68721E-02 Markov E=    -121.094835353901     t=     1609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26495 E=    -119.983411711484     steps=   80 RMS= 0.68400E-02 Markov E=    -121.094835353901     t=     1609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26496 E=    -120.622626756605     steps=   62 RMS= 0.63050E-02 Markov E=    -121.094835353901     t=     1609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26497 E=    -121.095418087648     steps=   58 RMS= 0.40319E-02 Markov E=    -121.094835353901     t=     1609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26498 E=    -120.949791204980     steps=   83 RMS= 0.60987E-02 Markov E=    -121.095418087648     t=     1609.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26499 E=    -121.127582477854     steps=   58 RMS= 0.73731E-02 Markov E=    -121.095418087648     t=     1609.2
guidesymopt> initial guidesym value for identity orientation=    -20.35447842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66124102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08398190     iterations=    10 aa     -2.15569        -1.48230       -0.859337    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24310433     iterations=    12 aa      1.58360         2.23678        -1.25646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94180544     iterations=     6 aa     0.149781        -1.46693         2.66601    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24310433     iterations=    17 aa     0.125591         2.43413       -0.853082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36658558     iterations=    10 aa      1.88262       -0.684295        0.183970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38606492     iterations=    10 aa      3.01659        0.900207        0.476431E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35699947     iterations=     9 aa      1.57308        -1.00228         1.54737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29949003     iterations=     9 aa     0.558274        -1.57018        0.246318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95549031     iterations=    10 aa    -0.891265        0.625521        -2.66988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69509906     iterations=    11 aa     -1.21266        -1.65700        0.479534E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95549031     iterations=    11 aa     0.282336       -0.880919         1.99964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06208024     iterations=     9 aa    -0.387270         1.67809         2.34997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35699947     iterations=    10 aa      1.52585        -1.04303         1.50336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14733788     iterations=     6 aa     -1.79537       -0.580991        -1.21869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66124102     iterations=    11 aa     -2.85069        0.965243         1.74066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35699947     iterations=     8 aa      1.88728       -0.673809         1.83818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95549031     iterations=    12 aa     0.924543         2.21544        0.337841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95549031     iterations=    19 aa     -1.39233         2.35128         1.05916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66124102     iterations=    13 aa     0.769638        -1.16558         2.16086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57878790     iterations=    16 aa      2.07562       -0.731886        0.556177    
guidesymopt> BEST orientation guidesym value     -21.24310433     for aa     0.1255908865         2.434130184       -0.8530821330     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1275825     RMS=    0.7373068512E-02
guidesymcheck> mean and sd:         0.4013470923        0.3886112599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.2705756216        2.2705756216       -2.6938273067
guidesymcheck> mean and sd:         0.4036889907        0.3494307617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26500 E=    -119.871603130814     steps=  102 RMS= 0.58346E-02 Markov E=    -121.127582477854     t=     1609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26501 E=    -120.630869126945     steps=   70 RMS= 0.72113E-02 Markov E=    -121.127582477854     t=     1609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26502 E=    -119.379940339598     steps=   83 RMS= 0.44394E-02 Markov E=    -121.127582477854     t=     1609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26503 E=    -120.335607747766     steps=   59 RMS= 0.65146E-02 Markov E=    -121.127582477854     t=     1609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26504 E=    -120.972947250540     steps=  113 RMS= 0.48685E-02 Markov E=    -121.127582477854     t=     1609.5
guidesymopt> initial guidesym value for identity orientation=    -20.15938487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55572423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73070927     iterations=    12 aa     0.884622        0.487142       -0.670706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08145683     iterations=    10 aa     -1.70043        0.435063        -1.21073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40246217     iterations=     9 aa    -0.502847        -1.55167       -0.718795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37574454     iterations=    11 aa      1.57847        0.368100        0.248447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35527012     iterations=    15 aa     0.887180E-01    0.500584E-01    -1.84386    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99114808     iterations=     8 aa    -0.166380E-01   -0.943208        -1.47352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73070927     iterations=    16 aa     0.608737        0.779723        0.703413E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55572423     iterations=    10 aa    -0.863135        -1.02843         2.83614    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99114808     iterations=    14 aa     0.987893        0.585045         2.45542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73070927     iterations=    19 aa    -0.664721         1.08696         2.24258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55572423     iterations=    14 aa     -1.05119        -2.42134        -1.19865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99851959     iterations=     8 aa     0.711234         1.20960         1.23616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36665148     iterations=    10 aa      1.19882       -0.326730        0.798442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36665148     iterations=     8 aa     0.480256        -1.14465       -0.786007    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99114808     iterations=     9 aa    -0.713591       -0.956393        -2.59271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55572423     iterations=    16 aa      2.28367       -0.398888        0.548411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55572423     iterations=     8 aa    -0.990655       -0.259340         1.76234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40246217     iterations=    12 aa      1.76183       -0.611279         1.62925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05282995     iterations=    10 aa     -1.32554        -2.06968       -0.535642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35527012     iterations=    17 aa      2.55631         1.92818        0.100180    
guidesymopt> BEST orientation guidesym value     -20.99114808     for aa    -0.1663797003E-01   -0.9432080898        -1.473519173     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9729473     RMS=    0.4868480937E-02
guidesymcheck> mean and sd:         0.4268663663        0.3628296973 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7947669043        1.7947669043       -3.8835395330
guidesymcheck> mean and sd:         0.4241545218        0.3562274179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6176228405        2.8641651120       -3.1942161108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26505 E=    -119.693749207532     steps=  144 RMS= 0.59880E-02 Markov E=    -120.972947250540     t=     1609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26506 E=    -120.863474295078     steps=   90 RMS= 0.66610E-02 Markov E=    -120.972947250540     t=     1609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26507 E=    -118.791047760695     steps=   91 RMS= 0.70571E-02 Markov E=    -120.972947250540     t=     1609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26508 E=    -120.428036538171     steps=   82 RMS= 0.75365E-02 Markov E=    -120.972947250540     t=     1609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26509 E=    -119.653863502840     steps=  130 RMS= 0.67799E-02 Markov E=    -120.972947250540     t=     1609.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26510 E=    -120.441636873531     steps=   91 RMS= 0.78932E-02 Markov E=    -120.972947250540     t=     1609.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26511 E=    -120.143043072151     steps=  196 RMS= 0.69971E-02 Markov E=    -120.972947250540     t=     1610.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26512 E=    -120.930670534864     steps=   49 RMS= 0.72050E-02 Markov E=    -120.972947250540     t=     1610.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26513 E=    -120.930993844504     steps=   62 RMS= 0.59892E-02 Markov E=    -120.972947250540     t=     1610.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26514 E=    -120.137430220280     steps=   78 RMS= 0.78559E-02 Markov E=    -120.972947250540     t=     1610.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26515 E=    -120.972652663795     steps=   91 RMS= 0.62331E-02 Markov E=    -120.972947250540     t=     1610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26516 E=    -120.972398754434     steps=   75 RMS= 0.67521E-02 Markov E=    -120.972652663795     t=     1610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26517 E=    -120.646010934662     steps=   64 RMS= 0.75451E-02 Markov E=    -120.972398754434     t=     1610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26518 E=    -120.885478595727     steps=   70 RMS= 0.74561E-02 Markov E=    -120.972398754434     t=     1610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26519 E=    -120.918846699765     steps=  145 RMS= 0.70656E-02 Markov E=    -120.972398754434     t=     1610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26520 E=    -119.931310673748     steps=   96 RMS= 0.57500E-02 Markov E=    -120.972398754434     t=     1610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26521 E=    -120.958289429735     steps=   76 RMS= 0.71671E-02 Markov E=    -120.972398754434     t=     1610.5
guidesymopt> initial guidesym value for identity orientation=    -20.36255921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72700464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65686672     iterations=     8 aa     -1.50519        -1.49096       -0.796265E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19171857     iterations=     9 aa      2.50426       -0.411263         1.31948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17670408     iterations=    14 aa     0.726782         1.46195       -0.326608    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43712681     iterations=    14 aa     0.127478       -0.923718        -1.17381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65686672     iterations=    22 aa     0.604066        0.828538        0.169884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65686672     iterations=     8 aa     0.528787        0.883141        0.334608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19171857     iterations=    14 aa     0.999979        -1.92836        0.397760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12507408     iterations=    11 aa    -0.166068        -1.62574        0.961619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00067329     iterations=    11 aa      1.52476         1.31328        -1.48760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90835531     iterations=     7 aa      1.78843        -1.56375       -0.715839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75315650     iterations=    15 aa      1.33327        -1.62320       -0.602128E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39006839     iterations=    14 aa     0.612814        -1.19901         1.80585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17943762     iterations=    13 aa    -0.290800        0.449486         2.77251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28724818     iterations=     9 aa     -1.00281        -1.84533         1.67159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13077942     iterations=    11 aa      1.44756         1.05982        0.727824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09029386     iterations=    12 aa     -2.63843        -1.53947       -0.475757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65686672     iterations=     7 aa     -2.29910        0.753650E-01   -0.996647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05648277     iterations=     9 aa    -0.951053         1.35506         1.58672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90332911     iterations=     9 aa     -2.52489         1.14830       -0.131041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65686672     iterations=    19 aa      1.19340       -0.790956        -2.52345    
guidesymopt> BEST orientation guidesym value     -21.43712681     for aa     0.1274784160       -0.9237180237        -1.173811899     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9582894     RMS=    0.7167122162E-02
guidesymcheck> mean and sd:         0.3726065417        0.3769781389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.8505045468        1.8505045468       -3.4482285968
guidesymcheck> mean and sd:         0.3545578787        0.3333940306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3883519979        2.4580445107       -3.3293590577
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26522 E=    -120.959673891478     steps=   63 RMS= 0.56702E-02 Markov E=    -120.958289429735     t=     1610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26523 E=    -120.958486015187     steps=   54 RMS= 0.77456E-02 Markov E=    -120.959673891478     t=     1610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26524 E=    -119.513526838631     steps=   68 RMS= 0.78980E-02 Markov E=    -120.958486015187     t=     1610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26525 E=    -120.385485141444     steps=   72 RMS= 0.75688E-02 Markov E=    -120.958486015187     t=     1610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26526 E=    -119.512848023927     steps=   97 RMS= 0.78770E-02 Markov E=    -120.958486015187     t=     1610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26527 E=    -120.958367249797     steps=   82 RMS= 0.75103E-02 Markov E=    -120.958486015187     t=     1610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26528 E=    -120.966151538622     steps=   96 RMS= 0.77022E-02 Markov E=    -120.958367249797     t=     1610.8
guidesymopt> initial guidesym value for identity orientation=    -20.32657075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69821078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43387211     iterations=    12 aa     0.402936       -0.792161       -0.525684    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43387211     iterations=    18 aa    -0.224885       -0.998456        -1.80286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69821078     iterations=    10 aa     0.633660        -1.06018         2.47034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13638620     iterations=    10 aa     0.598255        -2.38133        0.585253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08940905     iterations=    10 aa     -1.29902       -0.543123        0.447369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35032543     iterations=    10 aa      2.24217        -1.36130        -1.67857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24116738     iterations=     8 aa      1.30366        0.722073         1.05811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09267589     iterations=    15 aa      1.62798       -0.197946         2.33788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08940905     iterations=    13 aa      1.51195        0.962453        0.638639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67279762     iterations=    22 aa    -0.755597       -0.280526        -1.15792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98499771     iterations=    11 aa      1.51547       -0.132964        -1.48894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67279762     iterations=    10 aa     0.347541       -0.825987         1.89536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69821078     iterations=    16 aa     -1.02706        0.608570        -2.34334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27372759     iterations=    10 aa     -2.18301         1.52437       -0.729539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37543204     iterations=     9 aa      2.78076         1.54442        0.124623E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43387211     iterations=     7 aa     0.236795       -0.880415       -0.912648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27372759     iterations=    10 aa    -0.384742        -2.69926        0.823403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00249475     iterations=    15 aa     -1.66031       -0.755063        -2.12287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98499771     iterations=    12 aa      1.15940        0.717256       -0.435790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02827443     iterations=     9 aa    -0.241512         1.51093        0.358426    
guidesymopt> BEST orientation guidesym value     -21.43387211     for aa     0.4029359117       -0.7921606048       -0.5256838313     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9661515     RMS=    0.7702200937E-02
guidesymcheck> mean and sd:         0.3649768461        0.3663382240 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7449709636        1.7449709636       -3.4599375600
guidesymcheck> mean and sd:         0.3492055998        0.3270062203 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4287306397        2.4528849893       -3.3669474918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26529 E=    -120.965418168838     steps=   83 RMS= 0.75632E-02 Markov E=    -120.966151538622     t=     1610.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26530 E=    -121.030919937649     steps=   94 RMS= 0.51161E-02 Markov E=    -120.965418168838     t=     1610.9
guidesymopt> initial guidesym value for identity orientation=    -19.99329601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36583617    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09639725     iterations=    20 aa     -1.15514       -0.685645        0.743992    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48643193     iterations=    18 aa    -0.702480        0.763347        0.610510E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16607585     iterations=    11 aa     0.250840        -2.14002        -1.22883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99032947     iterations=    15 aa    -0.134710        0.452677         2.22273    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48643193     iterations=    11 aa     -2.01453        -1.81200        -1.54599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13968226     iterations=    10 aa    -0.349301        -2.36786         1.96356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99810835     iterations=    12 aa     -1.45281       -0.938618        -1.92355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82315517     iterations=    10 aa    -0.515514         1.69163         2.34898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91117975     iterations=    10 aa     -1.14867         1.47828       -0.773915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99810835     iterations=    13 aa    -0.239646         1.72916       -0.102850    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62624885     iterations=    12 aa     0.872376         2.24000        0.384433    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96931172     iterations=    12 aa     -1.03099         2.07411       -0.338424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09639725     iterations=    13 aa    -0.571421         2.55660         1.98913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04009574     iterations=    23 aa     0.637968        -1.43472        0.300580    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96931172     iterations=     7 aa    -0.144371         2.40638       -0.727105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07228212     iterations=    10 aa     -2.41091         2.05530       -0.945141E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09639725     iterations=    10 aa      1.79911       -0.497939       -0.513960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13968226     iterations=    13 aa     -1.41670        -1.33261         1.21544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04009574     iterations=    13 aa     0.694656         1.52405        -1.01181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00247517     iterations=    12 aa      1.91625       -0.298848        -2.01423    
guidesymopt> BEST orientation guidesym value     -20.96931172     for aa     -1.030990052         2.074110075       -0.3384241385     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0309199     RMS=    0.5116099202E-02
guidesymcheck> mean and sd:         0.3975772330        0.3476031311 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4025168542        0.3565104933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6798421245        2.0879409970       -3.6777242625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26531 E=    -121.031345722946     steps=   52 RMS= 0.57285E-02 Markov E=    -121.030919937649     t=     1611.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26532 E=    -119.807029752249     steps=   93 RMS= 0.71070E-02 Markov E=    -121.031345722946     t=     1611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26533 E=    -119.819343403511     steps=   63 RMS= 0.60238E-02 Markov E=    -121.031345722946     t=     1611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26534 E=    -121.050168244568     steps=  100 RMS= 0.79423E-02 Markov E=    -121.031345722946     t=     1611.2
guidesymopt> initial guidesym value for identity orientation=    -19.95974869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58691444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10967749     iterations=     8 aa     -2.25104       -0.994988E-01     1.81936    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55958136     iterations=    12 aa    -0.872854         1.14712         2.35903    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58691444     iterations=    21 aa    -0.690623       -0.317138       -0.680069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12025548     iterations=    10 aa    -0.930310E-01    -2.78261        0.879829    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60514197     iterations=     8 aa      1.88896       -0.771329        0.529866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13312763     iterations=    11 aa     0.863188        -1.29931        -1.41351    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60514197     iterations=    24 aa     -1.27494       -0.957032         2.46445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95733131     iterations=     8 aa    -0.590646       -0.844256       -0.748639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55958136     iterations=    14 aa    -0.434509         1.20209         1.85640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55958136     iterations=     9 aa    -0.904321         1.13973         2.39139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01019335     iterations=    10 aa      3.19398        -1.04280        0.180819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97916293     iterations=     9 aa     0.926667        -1.50790        -2.34885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58691444     iterations=    12 aa      2.33682        -1.53989        -1.07082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58691444     iterations=     8 aa    -0.501536       -0.550578        0.849242E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97979910     iterations=    13 aa    -0.183677         2.72000       -0.232084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10967749     iterations=    13 aa     0.634169        -1.23488        0.394973    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60514197     iterations=    15 aa     -1.10756        0.401771        0.808337    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01949091     iterations=     9 aa      1.54866         2.26465        -1.21445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12025548     iterations=     8 aa     0.329378       -0.936020        -2.94498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31667796     iterations=    18 aa      2.29446       -0.790235        0.468255    
guidesymopt> BEST orientation guidesym value     -21.01949091     for aa      1.548663097         2.264652908        -1.214454773     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0501682     RMS=    0.7942290629E-02
guidesymcheck> mean and sd:         0.3967871955        0.3482782533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4118119715        0.3705618414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6231904435        2.0155417267       -3.6197526274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26535 E=    -120.681756556208     steps=   58 RMS= 0.79599E-02 Markov E=    -121.050168244568     t=     1611.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26536 E=    -120.846397977747     steps=  105 RMS= 0.76226E-02 Markov E=    -121.050168244568     t=     1611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26537 E=    -119.503748503491     steps=   65 RMS= 0.78093E-02 Markov E=    -121.050168244568     t=     1611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26538 E=    -121.051296023643     steps=   53 RMS= 0.38733E-02 Markov E=    -121.050168244568     t=     1611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26539 E=    -121.051241657600     steps=   54 RMS= 0.49232E-02 Markov E=    -121.051296023643     t=     1611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26540 E=    -119.905846028644     steps=   72 RMS= 0.63560E-02 Markov E=    -121.051241657600     t=     1611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26541 E=    -120.535782704457     steps=   56 RMS= 0.72239E-02 Markov E=    -121.051241657600     t=     1611.4
guidesymopt> initial guidesym value for identity orientation=    -20.06608554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40141546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40141546     iterations=    10 aa      2.31600       -0.205253        -1.17742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39298942     iterations=    16 aa     -2.28028        -1.64691        -1.62069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90476094     iterations=     8 aa      1.29092         1.53747        -1.30655    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40141546     iterations=     7 aa     -2.19597         1.58787         1.60535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39298942     iterations=    19 aa     -1.21609       -0.818490         2.50630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39298942     iterations=    15 aa      1.73329         2.33427         1.65016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89796119     iterations=    11 aa      1.09848        0.995046        0.636819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10345042     iterations=     7 aa     -1.09480        0.607064         2.75779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89796119     iterations=    11 aa     0.622718         1.47257         1.32548    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07968846     iterations=    10 aa     0.273045E-01    0.165902E-01   -0.166248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91441115     iterations=     8 aa      1.65677       -0.193753E-01   -0.626671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17747270     iterations=    16 aa     0.836757       -0.289025        -1.96140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93622907     iterations=     6 aa      1.08067         1.60775         1.25058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02642392     iterations=    11 aa     -1.13706        -1.04158         2.18004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96116767     iterations=     9 aa      1.36182        0.658409        0.937828    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99132443     iterations=    12 aa     -2.43337       -0.128670E-01    0.769618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93622907     iterations=     9 aa     0.289986        -2.36778        -1.98954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77752142     iterations=     7 aa     0.431329        0.265540        -2.50431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45216608     iterations=     7 aa    -0.887419         1.15408         2.32027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26038504     iterations=    13 aa    -0.123121       -0.802059         1.19945    
guidesymopt> BEST orientation guidesym value     -20.99132443     for aa     -2.433365842       -0.1286696280E-01    0.7696182043     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5357827     RMS=    0.7223913870E-02
guidesymcheck> mean and sd:         0.3898345792        0.3363908139 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4024727409        0.3779225497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.9631252581        2.3167183406       -3.6469773748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26542 E=    -120.527410355359     steps=   58 RMS= 0.66950E-02 Markov E=    -120.535782704457     t=     1611.5
guidesymopt> initial guidesym value for identity orientation=    -20.06766122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35770131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32376277     iterations=    10 aa     -1.31698       -0.369069         1.89369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88565568     iterations=     8 aa     -2.55699        -1.35191        0.103009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32376277     iterations=     7 aa     -1.31888       -0.404295         1.93370    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49562852     iterations=    14 aa      1.29859       -0.276641        -1.95064    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49562852     iterations=    11 aa     0.312822        -2.18259        0.977215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32376277     iterations=    10 aa     0.918169         1.24604        -2.38253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96932001     iterations=    11 aa     0.755620         1.83648        -1.38707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07674613     iterations=     7 aa     -1.49979        -2.10022         1.39793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91866152     iterations=     8 aa      1.22124       -0.392047         2.64665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23379167     iterations=    19 aa    -0.529953         2.06863       -0.739971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09741302     iterations=    15 aa     -1.73332        0.674843         1.49637    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49562852     iterations=    10 aa      1.08517        -2.10721         1.31667    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49562852     iterations=    18 aa      1.33656        -2.03727         1.40992    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49562852     iterations=    12 aa     -1.14548        -1.69867        0.986714E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85078846     iterations=    10 aa     0.387476        0.125229         2.91323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09741302     iterations=    10 aa      1.96389        0.772907        -1.97510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98925119     iterations=    18 aa    -0.886680        0.813356E-01   -0.195409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12558116     iterations=    18 aa     0.409034        -2.59698        0.853182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00662007     iterations=     8 aa     0.701214E-02    0.836292         2.32150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29625471     iterations=    15 aa     -1.10945        0.174199        -1.67884    
guidesymopt> BEST orientation guidesym value     -20.49562852     for aa      1.336559537        -2.037272197         1.409921942     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5274104     RMS=    0.6695040501E-02
guidesymcheck> mean and sd:         0.4626110113        0.3228646340 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4872687024        0.3620013864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5765316918        2.7961442853       -3.1686842434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26543 E=    -119.794193447927     steps=  100 RMS= 0.79796E-02 Markov E=    -120.527410355359     t=     1611.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26544 E=    -119.084263177486     steps=   98 RMS= 0.74515E-02 Markov E=    -120.527410355359     t=     1611.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26545 E=    -120.091727559336     steps=   95 RMS= 0.78294E-02 Markov E=    -120.527410355359     t=     1611.7
guidesymopt> initial guidesym value for identity orientation=    -20.22170851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43220153    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38501240     iterations=     9 aa      1.02081        0.375769         2.13426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16876872     iterations=    10 aa      1.34327         1.03826        -1.32454    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06711482     iterations=    11 aa      1.29222         1.54479       -0.739257E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43220153     iterations=    11 aa     0.219667         1.07190        -1.56769    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43220153     iterations=    16 aa    -0.509372        0.830991       -0.198225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04963321     iterations=    15 aa     -1.30218        0.914565        -1.35695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94197240     iterations=    19 aa     -1.92780        -1.58436         1.08567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00428704     iterations=    15 aa     0.248152        0.894480         1.33341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35076416     iterations=    10 aa      1.04803        0.274979        -1.11980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92664248     iterations=    10 aa      2.13210        -1.49051       -0.358557    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04963321     iterations=    10 aa     0.819343        -2.07396        -1.92954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94670858     iterations=    12 aa     0.453045         1.01279         1.47829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35076416     iterations=    19 aa     -2.33951        0.788505        -1.28794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38501240     iterations=    10 aa    -0.316774         2.33588       -0.649675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38448222     iterations=    17 aa      2.10807         1.43292        -1.44941    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43220153     iterations=    12 aa      2.12195       -0.734823        0.650581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90312882     iterations=    15 aa      1.01216         1.46959         1.85740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17586706     iterations=    13 aa     -1.01855       -0.363059       -0.614107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09243579     iterations=    16 aa     -2.00854        -1.22617         1.89391    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15272566     iterations=    14 aa      1.95335        0.590958         1.01950    
guidesymopt> BEST orientation guidesym value     -20.43220153     for aa     0.2196669435         1.071901666        -1.567686464     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0917276     RMS=    0.7829423660E-02
guidesymcheck> mean and sd:         0.4937359493        0.3831185788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7800261086        1.7800261086       -3.7440554654
guidesymcheck> mean and sd:         0.4965924945        0.3679558528 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26546 E=    -119.856032937644     steps=  119 RMS= 0.77453E-02 Markov E=    -120.091727559336     t=     1611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26547 E=    -119.629104729863     steps=   88 RMS= 0.69878E-02 Markov E=    -120.091727559336     t=     1611.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26548 E=    -119.281182620892     steps=  162 RMS= 0.70506E-02 Markov E=    -120.091727559336     t=     1612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26549 E=    -120.236966409035     steps=   98 RMS= 0.66838E-02 Markov E=    -120.091727559336     t=     1612.0
guidesymopt> initial guidesym value for identity orientation=    -20.41721127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99443197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65117069     iterations=    17 aa      3.64117        0.272192        -1.15461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58752409     iterations=    12 aa      1.22326        -1.49996        -1.49286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25968638     iterations=     9 aa     0.161298        -2.13876       -0.110587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33346980     iterations=    11 aa      1.69912         2.12888        0.977208E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71902574     iterations=    13 aa     0.361705        -2.31514         1.02792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71902574     iterations=     9 aa     -2.32732        0.514946        -1.10790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50185324     iterations=     8 aa      1.69391       -0.790084       -0.169286E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67377933     iterations=    12 aa     -1.94602        0.769924        0.723000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57637962     iterations=    31 aa     -1.85191       -0.589400        -2.66103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52040047     iterations=    11 aa    -0.265563       -0.645724        0.820604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52040047     iterations=    10 aa      2.55644       -0.868039       -0.839704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25968638     iterations=    12 aa     -1.00137        0.540049         1.64177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21573977     iterations=    11 aa    -0.291795       -0.687559        -1.54593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46132270     iterations=     7 aa    -0.859969E-01     1.53623        0.309973E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46132270     iterations=    15 aa    -0.309952        -1.58448       -0.355770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58752409     iterations=     6 aa    -0.965419         1.47486        -1.78329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67274531     iterations=    26 aa     -1.73735         1.23368        0.646079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58166892     iterations=    23 aa     -1.15157         2.33597         1.09205    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58166892     iterations=    22 aa    -0.999964        0.709487        -2.68728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58752409     iterations=    12 aa      1.29967        -1.38588        -1.40163    
guidesymopt> BEST orientation guidesym value     -20.99443197     for aa      2.408000172        0.9776741870         1.236505196     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2369664     RMS=    0.6683754821E-02
guidesymcheck> mean and sd:         0.4419201157        0.3915187953 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.6562996796        1.6562996796       -3.6525072008
      24        1.7447146031        1.7447146031       -3.7479228103
guidesymcheck> suggest replacing atom       24 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26550 E=     -119.9594456988 steps=  183 RMS= 0.59287E-02                               t=     1612.2
guidesymcheck> suggest replacing atom       64 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26551 E=     -119.3727505968 steps=   79 RMS= 0.74159E-02                               t=     1612.2
guidesymcheck> mean and sd:         0.4381882156        0.3396822943 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26552 E=    -120.335776038144     steps=  176 RMS= 0.64613E-02 Markov E=    -120.236966409035     t=     1612.3
guidesymopt> initial guidesym value for identity orientation=    -20.13465505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80530248    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12108182     iterations=     8 aa     0.558149        -2.40827         1.07875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98595900     iterations=    15 aa    -0.792508       -0.591979       -0.448502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11300729     iterations=    11 aa      1.50472        -1.04982         2.19036    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12108182     iterations=    23 aa    -0.253720         1.08453         1.93730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45805542     iterations=    12 aa    -0.181977        0.182388        -3.09944    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01775549     iterations=     8 aa    -0.671308         2.01077       -0.445593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98906305     iterations=     7 aa    -0.920557         1.22299       -0.985158    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12108182     iterations=    15 aa     -1.80803        -1.28117       -0.138962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83888047     iterations=    20 aa    -0.473089        -1.03550        -2.33462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98595900     iterations=    16 aa     -1.92126         1.89316         1.43254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21463102     iterations=    15 aa    -0.110966         1.45880        0.109218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52496988     iterations=     7 aa      2.03787       -0.620532E-02    0.602308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05401882     iterations=    12 aa    -0.513835        0.716341       -0.425884    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12108182     iterations=     7 aa      1.02650       -0.738711        -2.47054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28676703     iterations=     8 aa     -1.79991        0.747441         1.59341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80530248     iterations=     8 aa    -0.550538       -0.849077        0.967179    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12108182     iterations=    16 aa     0.491952E-01    -2.37752        0.895032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98595900     iterations=    10 aa    -0.383612         2.29815        0.934006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98595900     iterations=    12 aa      2.16719        0.599717       -0.692877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80530248     iterations=    12 aa    -0.466872         1.56128        -3.04802    
guidesymopt> BEST orientation guidesym value     -21.12108182     for aa     0.5581489587        -2.408267554         1.078747387     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3357760     RMS=    0.6461328307E-02
guidesymcheck> mean and sd:         0.4144285942        0.2765781282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4081623998        0.2746154269 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26553 E=    -119.291981801190     steps=   81 RMS= 0.78928E-02 Markov E=    -120.335776038144     t=     1612.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26554 E=    -120.599088856836     steps=  110 RMS= 0.56015E-02 Markov E=    -120.335776038144     t=     1612.5
guidesymopt> initial guidesym value for identity orientation=    -20.04596712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81743024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23110180     iterations=     7 aa    -0.513710        -2.97273       -0.104524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71670235     iterations=    15 aa     0.912744        -1.03187        -2.81327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02433766     iterations=     7 aa     -1.80770        -1.64772        0.998760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23110180     iterations=    16 aa     0.501774E-01    0.143993        -1.35057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77463877     iterations=    15 aa     0.140965        0.991611        -1.77728    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84480423     iterations=    15 aa      1.66408         2.16022        -1.27569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95316210     iterations=    14 aa     0.175739        -1.43274       -0.845523E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99151770     iterations=     7 aa    -0.461636        -1.74684        -2.34776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77463877     iterations=    15 aa    -0.937553        -2.42347        -1.10875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77463877     iterations=    11 aa    -0.750806        -2.44729        -1.05778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64398047     iterations=    18 aa      1.84022        -1.87400         1.39098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71670235     iterations=     6 aa     0.935571       -0.961559        -2.73595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77463877     iterations=     9 aa    -0.778195        0.398356        0.528433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32614279     iterations=    10 aa      1.35955        0.795374        -2.30540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95740747     iterations=     9 aa     0.852198        -2.41766        -1.35572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02433766     iterations=    12 aa     -1.30693         1.95509       -0.784149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02433766     iterations=     9 aa     -1.45702         1.80939       -0.696966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71670235     iterations=    12 aa    -0.773959        -2.15361        0.543788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08909289     iterations=    12 aa     -1.10145         1.20141         1.21207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64398047     iterations=    14 aa     0.974831        0.371736        -1.08094    
guidesymopt> BEST orientation guidesym value     -20.84480423     for aa      1.664082356         2.160219911        -1.275688130     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5990889     RMS=    0.5601516002E-02
guidesymcheck> mean and sd:         0.4062452630        0.2833209929 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.3228047877        1.3228047877       -3.6892251366
guidesymcheck> mean and sd:         0.4078315636        0.2877425094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.2745785865        2.3457456700       -3.8543698055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26555 E=    -119.782659215065     steps=   77 RMS= 0.72830E-02 Markov E=    -120.599088856836     t=     1612.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26556 E=    -120.171935271086     steps=   81 RMS= 0.77117E-02 Markov E=    -120.599088856836     t=     1612.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26557 E=    -120.696495105794     steps=   61 RMS= 0.70890E-02 Markov E=    -120.599088856836     t=     1612.6
guidesymopt> initial guidesym value for identity orientation=    -20.15047772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01308835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16280101     iterations=    11 aa    -0.823512        -1.52618       -0.725749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62376370     iterations=    13 aa     0.676648        -1.04758         2.40702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62295529     iterations=    15 aa      1.13301        -1.95405       -0.179552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02263714     iterations=    10 aa      1.35221         2.45045        0.834709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23845314     iterations=     9 aa    -0.321656        0.510590         2.29505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62295529     iterations=    20 aa     0.916790        -2.07617       -0.295941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16280101     iterations=    12 aa      1.93132        0.289860        -2.15367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62295529     iterations=     9 aa      2.33171       -0.397759        0.733296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62295529     iterations=    15 aa    -0.659723        0.600024        0.260566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62376370     iterations=    12 aa     0.165755        -1.05221         1.67426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62376370     iterations=    16 aa     0.223893        -1.05904         1.76768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16280101     iterations=    11 aa     -1.63957        -1.00932        -1.46053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57601625     iterations=    20 aa     0.124343        0.965242         1.30638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62295529     iterations=    17 aa     -1.03121       -0.968954E-01     1.79539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20306970     iterations=     9 aa      1.04691         1.49408         1.43101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62295529     iterations=    15 aa     0.588444        0.979324        -2.26405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08468478     iterations=     8 aa      1.87828       -0.578881         2.34539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23845314     iterations=     7 aa     -2.82837        0.512660       -0.632869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62295529     iterations=    15 aa     0.640009E-01    0.972835        -1.40836    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01308835     iterations=    16 aa      2.64290         1.54897        -1.49637    
guidesymopt> BEST orientation guidesym value     -21.01308835     for aa      2.642895951         1.548965996        -1.496373661     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6964951     RMS=    0.7089004452E-02
guidesymcheck> mean and sd:         0.3913449678        0.2750041121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3879798505        0.2740477929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2873078369        1.8892550759       -2.6368396534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26558 E=    -120.280399176381     steps=   83 RMS= 0.49497E-02 Markov E=    -120.696495105794     t=     1612.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26559 E=    -118.549704740634     steps=   91 RMS= 0.68513E-02 Markov E=    -120.696495105794     t=     1612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26560 E=    -119.408825190658     steps=  108 RMS= 0.71380E-02 Markov E=    -120.696495105794     t=     1612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26561 E=    -120.231316303287     steps=   64 RMS= 0.74737E-02 Markov E=    -120.696495105794     t=     1612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26562 E=    -119.123742618624     steps=   75 RMS= 0.78520E-02 Markov E=    -120.696495105794     t=     1612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26563 E=    -119.993187068421     steps=  108 RMS= 0.56708E-02 Markov E=    -120.696495105794     t=     1613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26564 E=    -120.160373549964     steps=  113 RMS= 0.62101E-02 Markov E=    -120.696495105794     t=     1613.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26565 E=    -120.173222849576     steps=   80 RMS= 0.62562E-02 Markov E=    -120.696495105794     t=     1613.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26566 E=    -120.678960408337     steps=   68 RMS= 0.79105E-02 Markov E=    -120.696495105794     t=     1613.1
guidesymopt> initial guidesym value for identity orientation=    -20.10817264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94395931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32241782     iterations=    11 aa      1.34407        0.654178        0.826889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74797761     iterations=    10 aa    -0.690755        0.458305        0.495190    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74797761     iterations=     6 aa      2.48024        0.302950E-02    0.809503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18573052     iterations=    13 aa     0.959561E-01   -0.573268E-01   -0.367295E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32241782     iterations=    16 aa     -1.69993       -0.115331        0.181956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18573052     iterations=    18 aa     0.887790E-01   -0.684766E-01   -0.273438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74797761     iterations=    15 aa     0.499455        -2.32526       -0.505291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98284449     iterations=     9 aa     -2.71282        0.999927        0.716163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18573052     iterations=    12 aa     0.646657E-01   -0.960286E-01   -0.915028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74797761     iterations=    10 aa    -0.290797        0.785733       -0.693433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13978527     iterations=    10 aa      1.59327        0.533180        -1.79360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25215784     iterations=    10 aa     -2.31588        0.178926         1.45999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19321506     iterations=    11 aa    -0.533474        0.634815        -2.17915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50857821     iterations=    15 aa     -1.80447         1.91453        -1.26152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12900105     iterations=     8 aa    -0.573019E-02    -1.31298        0.302645    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94395931     iterations=    12 aa      1.08218        0.595607         2.23254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26196627     iterations=    14 aa     -1.19460         1.33255       -0.719674    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94395931     iterations=    15 aa     0.929201       -0.331444        0.718889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58800975     iterations=    18 aa     -1.16843        0.595364        -2.15641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50857821     iterations=    11 aa     0.733319        -2.54933         1.28221    
guidesymopt> BEST orientation guidesym value     -20.94395931     for aa    -0.8312916161         2.064182573       -0.5106979999     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6789604     RMS=    0.7910457729E-02
guidesymcheck> mean and sd:         0.4041746302        0.3033048747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4110518366        1.4110518366       -3.8032540035
guidesymcheck> mean and sd:         0.4028130407        0.3022275060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3424571001        2.0103442622       -2.1353509129
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26567 E=    -120.798464400641     steps=   58 RMS= 0.70037E-02 Markov E=    -120.678960408337     t=     1613.2
guidesymopt> initial guidesym value for identity orientation=    -20.05438592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66646233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44439465     iterations=    16 aa     0.741962E-01     1.91039         2.34131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17096118     iterations=     8 aa    -0.189569        0.145717        -2.82644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49618737     iterations=    11 aa    -0.674328        -2.37871        0.185515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42273133     iterations=    19 aa    -0.228582        0.954286         2.03999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27091280     iterations=     7 aa    -0.731629        -2.27767        -2.13105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08248831     iterations=    11 aa    -0.740941        -1.57625       -0.466916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39809862     iterations=     9 aa     0.605134         2.32009       -0.580410    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99664342     iterations=    26 aa      1.06694        0.451962E-01     1.42538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42273133     iterations=    18 aa     0.799585        0.228272       -0.825458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33986660     iterations=     7 aa    -0.670110       -0.216416        -1.02223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33986660     iterations=    11 aa      2.59634       -0.904858       -0.888407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12294990     iterations=     9 aa     0.936828E-01   -0.216192       -0.852754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39809862     iterations=    16 aa     -2.38999        0.767165        0.870697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28123363     iterations=     8 aa    -0.703155       -0.138677         2.60482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49618737     iterations=     9 aa     0.872318       -0.152290        -2.38439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99015931     iterations=     8 aa    -0.957423       -0.307855        0.395737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59365059     iterations=    15 aa    -0.515224       -0.881443        0.432602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99015931     iterations=     8 aa      2.12224        0.302308        0.544924E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30280889     iterations=     7 aa      2.00675        0.890875         1.40528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59365059     iterations=     9 aa      2.03277        0.771541       -0.515473    
guidesymopt> BEST orientation guidesym value     -20.99664342     for aa      1.066936907        0.4519618923E-01     1.425375824     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7984644     RMS=    0.7003723635E-02
guidesymcheck> mean and sd:         0.4119317818        0.3083604405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4540417929        1.4540417929       -3.6811809336
guidesymcheck> mean and sd:         0.4109739087        0.3064142767 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26568 E=    -120.889552599157     steps=  128 RMS= 0.47916E-02 Markov E=    -120.798464400641     t=     1613.3
guidesymopt> initial guidesym value for identity orientation=    -19.90606052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61094545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95633257     iterations=     7 aa      2.42138       -0.849350        -1.94406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96749630     iterations=    11 aa     0.143063       -0.571028E-02    -2.66120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01727371     iterations=     7 aa     -1.94733        0.242682         2.15984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04741535     iterations=    17 aa     -2.39126        -2.24990        0.289134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24602238     iterations=     8 aa     0.278028        -1.07792         1.01510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99188721     iterations=     8 aa      1.61014       -0.697097         1.49227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99769653     iterations=    12 aa     -2.14783        -1.35755        -1.79400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14883566     iterations=    11 aa     0.808404        -1.83999        -1.51195    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89967332     iterations=     8 aa    -0.299211        -1.14674        -1.97237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07766279     iterations=     7 aa     -1.33188         1.28245        -1.40629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96749630     iterations=    11 aa     -3.07530       -0.370212       -0.149254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59383612     iterations=    11 aa      2.22112        -1.80323         1.02856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04741535     iterations=     8 aa    -0.256931       -0.135331        -2.22414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04741535     iterations=    22 aa     0.281347       -0.102216         2.36685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17484970     iterations=     8 aa     0.551866         2.30677        -1.93900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96749630     iterations=     5 aa     0.142036       -0.349187E-02    -2.63063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61094545     iterations=    17 aa    -0.355454        0.814840       -0.793333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18207902     iterations=     8 aa     0.811118         1.89063       -0.864626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95633257     iterations=     6 aa     -1.04969         1.70818         1.11714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59383612     iterations=    18 aa      1.26423        -2.34141        0.828398    
guidesymopt> BEST orientation guidesym value     -20.89967332     for aa    -0.2992114972        -1.146742073        -1.972367174     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8895526     RMS=    0.4791629836E-02
guidesymcheck> mean and sd:         0.4222262053        0.3132180052 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4133695435        0.3022755951 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26569 E=    -120.895487517890     steps=   63 RMS= 0.68549E-02 Markov E=    -120.889552599157     t=     1613.4
guidesymopt> initial guidesym value for identity orientation=    -20.00888114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66684016    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66684016     iterations=    10 aa     0.198605        -2.37568       -0.759744    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11214473     iterations=    11 aa     -1.15010         1.85451       -0.299053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06883330     iterations=    21 aa    -0.866990        -1.81881        -1.04158    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11214473     iterations=    10 aa     0.648730         2.35774        -1.14639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22927726     iterations=    15 aa     0.252608         2.51012        0.503281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16402592     iterations=     7 aa     0.946655        -2.58987        0.320891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66684016     iterations=    17 aa      2.40474        0.664728        0.999285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10787613     iterations=     9 aa     0.629233       -0.922430         1.12368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59497551     iterations=    27 aa     0.903874         1.94511        0.284359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66684016     iterations=    10 aa    -0.751198        0.469879        0.348011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55973393     iterations=    12 aa     0.737365        0.863746        -2.44757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63968275     iterations=     8 aa    -0.811291        0.617969         2.77981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06427049     iterations=    10 aa     -3.11167        0.226341       -0.153560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37930659     iterations=     7 aa     -1.32902         1.16108        -1.00151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33965450     iterations=     8 aa    -0.699706         2.06399        0.802264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55973393     iterations=    21 aa    -0.636737        0.567431        0.417514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66684016     iterations=    12 aa     0.368269         1.03823        -2.14788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10787613     iterations=    10 aa    -0.917092         1.93443        0.559397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95997320     iterations=     8 aa      1.10687         2.15094         1.10277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66684016     iterations=    30 aa     0.162626         1.01812        -1.82078    
guidesymopt> BEST orientation guidesym value     -21.11214473     for aa     -1.150096548         1.854508496       -0.2990531244     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8954875     RMS=    0.6854894859E-02
guidesymcheck> mean and sd:         0.4072652125        0.3185979886 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4024275785        0.3121414162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3814394319        2.4803651234       -3.6658138539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26570 E=    -119.833608001090     steps=  118 RMS= 0.75586E-02 Markov E=    -120.895487517890     t=     1613.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26571 E=    -120.498609429613     steps=   71 RMS= 0.76585E-02 Markov E=    -120.895487517890     t=     1613.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26572 E=    -120.895315306061     steps=   53 RMS= 0.69842E-02 Markov E=    -120.895487517890     t=     1613.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26573 E=    -120.821390425851     steps=  101 RMS= 0.36709E-02 Markov E=    -120.895315306061     t=     1613.6
guidesymopt> initial guidesym value for identity orientation=    -19.94992809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40630038    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84681773     iterations=     8 aa     -2.30862       -0.890848         1.17611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25107415     iterations=    13 aa     0.101318         1.26464         1.66087    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84681773     iterations=    17 aa      1.01915       -0.142679         1.13741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45951980     iterations=    10 aa     0.271141        0.773890        0.540655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40630038     iterations=     8 aa     0.781454         1.06651        -2.72694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25107415     iterations=    11 aa      1.07591       -0.935690        -2.20520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20091689     iterations=    10 aa     -1.68056        0.965588       -0.821616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06376730     iterations=    10 aa      2.23557         2.11573       -0.837957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82272687     iterations=    10 aa    -0.373011         1.96453         1.60571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45951980     iterations=    13 aa    -0.620885        0.849768         2.33507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37175467     iterations=     9 aa      2.31417        -1.22381        -1.42140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25107415     iterations=    10 aa     -1.88440         1.49483        -1.39418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20091689     iterations=     7 aa     0.979191        0.982843         1.20293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02317088     iterations=    10 aa     0.599129       -0.648266         2.60340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45951980     iterations=    19 aa     -2.54602        0.113117       -0.913731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37175467     iterations=    16 aa     -1.05525         1.49855        -3.17716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97504371     iterations=    11 aa    -0.377902        -1.52241       -0.196041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02317088     iterations=     8 aa     0.996445         2.30299        0.173120    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45951980     iterations=    13 aa     0.756730        0.368524       -0.932304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86205307     iterations=    15 aa      1.13826        -2.61964        -1.07752    
guidesymopt> BEST orientation guidesym value     -20.84681773     for aa     -2.308616977       -0.8908476533         1.176113347     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8213904     RMS=    0.3670942731E-02
guidesymcheck> mean and sd:         0.4187112071        0.3222864251 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3928147538        0.3003936170 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3644630046        2.4478193920       -3.5388156651
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26574 E=    -120.614238640830     steps=   72 RMS= 0.49872E-02 Markov E=    -120.821390425851     t=     1613.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26575 E=    -120.202209298608     steps=  144 RMS= 0.62891E-02 Markov E=    -120.821390425851     t=     1613.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26576 E=    -119.909213757070     steps=  153 RMS= 0.71673E-02 Markov E=    -120.821390425851     t=     1613.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26577 E=    -120.133915241496     steps=   91 RMS= 0.76068E-02 Markov E=    -120.821390425851     t=     1613.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26578 E=    -120.544332060027     steps=   73 RMS= 0.69464E-02 Markov E=    -120.821390425851     t=     1614.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26579 E=    -119.755677235849     steps=   93 RMS= 0.76159E-02 Markov E=    -120.821390425851     t=     1614.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26580 E=    -120.594683543257     steps=  136 RMS= 0.59397E-02 Markov E=    -120.821390425851     t=     1614.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26581 E=    -118.441036158656     steps=   90 RMS= 0.62340E-02 Markov E=    -120.821390425851     t=     1614.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26582 E=    -120.300725059118     steps=   63 RMS= 0.74902E-02 Markov E=    -120.821390425851     t=     1614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26583 E=    -119.943568334889     steps=   83 RMS= 0.58548E-02 Markov E=    -120.821390425851     t=     1614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26584 E=    -120.821027812465     steps=   58 RMS= 0.58141E-02 Markov E=    -120.821390425851     t=     1614.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26585 E=    -120.340066066264     steps=   62 RMS= 0.76257E-02 Markov E=    -120.821027812465     t=     1614.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26586 E=    -120.171239747765     steps=   93 RMS= 0.79819E-02 Markov E=    -120.821027812465     t=     1614.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26587 E=    -120.498332358543     steps=   86 RMS= 0.77643E-02 Markov E=    -120.821027812465     t=     1614.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26588 E=    -118.881077804017     steps=  109 RMS= 0.66387E-02 Markov E=    -120.821027812465     t=     1614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26589 E=    -120.494086020493     steps=   89 RMS= 0.63584E-02 Markov E=    -120.821027812465     t=     1614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26590 E=    -120.143175761452     steps=   92 RMS= 0.73977E-02 Markov E=    -120.821027812465     t=     1614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26591 E=    -120.921261605848     steps=   78 RMS= 0.64252E-02 Markov E=    -120.821027812465     t=     1614.6
guidesymopt> initial guidesym value for identity orientation=    -19.91502590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17469494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34699036     iterations=    13 aa     0.955456         1.93418        0.241372    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40028619     iterations=    11 aa     -1.68192        -1.74767       -0.175815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27742815     iterations=     7 aa    -0.657526       -0.136348         2.43964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34699036     iterations=    20 aa      2.11860        0.688290       -0.672411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99046622     iterations=     9 aa      2.31899        0.171656         1.61361    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80579674     iterations=    12 aa     -1.19044        -1.01451        -2.95743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25151767     iterations=    15 aa      1.32413        -1.83304       -0.314092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34699036     iterations=    27 aa     -2.46505         1.47577         1.54596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34699036     iterations=     8 aa      1.97174        0.961901       -0.518030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40028619     iterations=    11 aa     0.125990        0.732177        0.770000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78109305     iterations=    13 aa    -0.421408       -0.334012        -1.35437    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80579674     iterations=    11 aa     0.695031       -0.673068       -0.360639E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40028619     iterations=    11 aa    -0.808389        0.660558         2.74089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02795440     iterations=    11 aa     0.212208         1.94063        -2.08123    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80579674     iterations=    20 aa     0.292609         2.36435        -1.01381    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80579674     iterations=    15 aa     -1.50076         1.57418       -0.679577E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80579674     iterations=    13 aa     0.549684       -0.805197       -0.408660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08388380     iterations=    12 aa     -1.64542       -0.543280        0.541254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92188497     iterations=    13 aa      1.97648        0.440755        -1.93069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40028619     iterations=    12 aa    -0.603641        0.730892         2.38734    
guidesymopt> BEST orientation guidesym value     -20.80579674     for aa     0.2926089823         2.364346390        -1.013814789     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9212616     RMS=    0.6425155167E-02
guidesymcheck> mean and sd:         0.4083346737        0.3136413721 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3993237864        0.3047552648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4186151353        2.7060602532       -3.6112404007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26592 E=    -119.107598406462     steps=  103 RMS= 0.77614E-02 Markov E=    -120.921261605848     t=     1614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26593 E=    -120.920789395048     steps=   72 RMS= 0.65782E-02 Markov E=    -120.921261605848     t=     1614.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26594 E=    -119.838903473366     steps=   81 RMS= 0.74770E-02 Markov E=    -120.920789395048     t=     1614.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26595 E=    -120.768910140070     steps=   70 RMS= 0.62663E-02 Markov E=    -120.920789395048     t=     1614.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26596 E=    -119.766929360647     steps=   88 RMS= 0.79071E-02 Markov E=    -120.920789395048     t=     1614.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26597 E=    -120.637977380234     steps=  148 RMS= 0.59729E-02 Markov E=    -120.920789395048     t=     1615.0
guidesymopt> initial guidesym value for identity orientation=    -19.66632734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27729330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44288014     iterations=     8 aa    -0.933295        0.777784E-01     1.34421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10614840     iterations=     9 aa     -1.60384         2.33380         1.04350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27729330     iterations=    12 aa      2.39334        -1.20200        -1.30290    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60390063     iterations=     8 aa      1.07875        0.227022         1.81417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44288014     iterations=    14 aa      1.22745        -1.93183       -0.210223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10322095     iterations=    15 aa      1.41406         1.11431        0.587251E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85466979     iterations=    21 aa      3.16335       -0.212190       -0.247528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30168228     iterations=    10 aa     -2.10151       -0.449315       -0.581453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27729330     iterations=    12 aa     -1.10336        0.215008        -2.03739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91442350     iterations=    14 aa      2.15793         1.91910       -0.167172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25474609     iterations=    12 aa     -2.16106       -0.939793       -0.262395    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60390063     iterations=     9 aa    -0.644462         2.16231       -0.546838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13850813     iterations=    10 aa     0.712428        0.242964       -0.327255E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83241130     iterations=    19 aa     -1.65717        -1.56285        -1.67341    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60390063     iterations=    10 aa      1.08941        0.419934         2.09741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96620141     iterations=    12 aa     0.465134         1.03860        0.425100E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89646684     iterations=     7 aa     0.375441         1.35427         2.68315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98256384     iterations=    10 aa     0.939859        -1.96252        0.172609E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83241130     iterations=     8 aa     -1.20176        0.651156        0.985234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06697893     iterations=    11 aa      1.63638        0.281936         2.37619    
guidesymopt> BEST orientation guidesym value     -20.60390063     for aa    -0.6444620997         2.162307168       -0.5468378436     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6379774     RMS=    0.5972906544E-02
guidesymcheck> mean and sd:         0.4475821521        0.3519385921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6893934450        1.6893934450       -3.6297474700
guidesymcheck> mean and sd:         0.4624985182        0.3610970203 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26598 E=    -120.645237447195     steps=   77 RMS= 0.76254E-02 Markov E=    -120.637977380234     t=     1615.1
guidesymopt> initial guidesym value for identity orientation=    -19.76726060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34933095    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34933095     iterations=    14 aa      1.33053       -0.915415         3.02366    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87103178     iterations=    10 aa     0.612005         2.36724        -1.07015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83476416     iterations=    13 aa      2.12910         1.00517        0.285893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34933095     iterations=    28 aa    -0.653899         2.33505         1.10085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07516513     iterations=     8 aa     0.474633         1.59130       -0.678000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22250285     iterations=     9 aa    -0.846500        -2.35457        0.159029    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87103178     iterations=     9 aa    -0.991729        -1.00907        -2.77085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85388669     iterations=    12 aa      1.53213        0.231611       -0.708704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07601139     iterations=     9 aa     -1.18598         2.02200       -0.888596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90365069     iterations=     7 aa      1.60926         2.63026       -0.492594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04277433     iterations=     9 aa     0.688992         1.87244        -1.45077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18999407     iterations=    10 aa    -0.840894E-01     1.24193         1.94161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98308577     iterations=     8 aa     -1.06849        -1.78954        -1.34444    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34933095     iterations=    17 aa      1.57129         1.49925       -0.506031E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36266429     iterations=    17 aa      2.41870        0.957519         1.07386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36266429     iterations=    13 aa      1.52308         2.67975         1.33677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36266429     iterations=    12 aa    -0.693866        0.489778        0.320835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22250285     iterations=    16 aa    -0.737896        -2.39488        0.197210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36434858     iterations=    12 aa     -2.04742       -0.949399       -0.450257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36434858     iterations=     9 aa     -2.39826        0.886268        -1.18557    
guidesymopt> BEST orientation guidesym value     -20.87103178     for aa    -0.9917291360        -1.009066918        -2.770851903     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6452374     RMS=    0.7625366896E-02
guidesymcheck> mean and sd:         0.4238970730        0.3384675850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4691349704        1.4691349704       -3.5549989622
guidesymcheck> mean and sd:         0.4235289474        0.3356020027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5495790043        2.0532101842       -3.7411600172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26599 E=    -119.221725776692     steps=   96 RMS= 0.64640E-02 Markov E=    -120.645237447195     t=     1615.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26600 E=    -119.393798914822     steps=  108 RMS= 0.79476E-02 Markov E=    -120.645237447195     t=     1615.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26601 E=    -120.643517447479     steps=   67 RMS= 0.69272E-02 Markov E=    -120.645237447195     t=     1615.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26602 E=    -119.499941531649     steps=   85 RMS= 0.59304E-02 Markov E=    -120.643517447479     t=     1615.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26603 E=    -119.859371968624     steps=  140 RMS= 0.69307E-02 Markov E=    -120.643517447479     t=     1615.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26604 E=    -119.250960898810     steps=  148 RMS= 0.76368E-02 Markov E=    -120.643517447479     t=     1615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26605 E=    -120.332229653590     steps=   72 RMS= 0.65995E-02 Markov E=    -120.643517447479     t=     1615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26606 E=    -119.233539544719     steps=   88 RMS= 0.66657E-02 Markov E=    -120.643517447479     t=     1615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26607 E=    -119.281346551608     steps=  111 RMS= 0.72210E-02 Markov E=    -120.643517447479     t=     1615.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26608 E=    -120.509172866700     steps=  135 RMS= 0.72184E-02 Markov E=    -120.643517447479     t=     1615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26609 E=    -120.092188775528     steps=   97 RMS= 0.57119E-02 Markov E=    -120.643517447479     t=     1615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26610 E=    -119.719292954513     steps=  109 RMS= 0.60300E-02 Markov E=    -120.643517447479     t=     1615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26611 E=    -120.642360544091     steps=   65 RMS= 0.74084E-02 Markov E=    -120.643517447479     t=     1615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26612 E=    -118.834089171952     steps=  108 RMS= 0.76470E-02 Markov E=    -120.642360544091     t=     1615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26613 E=    -120.153718058572     steps=   96 RMS= 0.72064E-02 Markov E=    -120.642360544091     t=     1616.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26614 E=    -120.259330070605     steps=   88 RMS= 0.73089E-02 Markov E=    -120.642360544091     t=     1616.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26615 E=    -120.103115885586     steps=   87 RMS= 0.72012E-02 Markov E=    -120.642360544091     t=     1616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26616 E=    -119.855052097557     steps=  123 RMS= 0.63542E-02 Markov E=    -120.642360544091     t=     1616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26617 E=    -120.312370827074     steps=  111 RMS= 0.76274E-02 Markov E=    -120.642360544091     t=     1616.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26618 E=    -119.653744335093     steps=   97 RMS= 0.78250E-02 Markov E=    -120.642360544091     t=     1616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26619 E=    -120.494768474456     steps=  119 RMS= 0.69712E-02 Markov E=    -120.642360544091     t=     1616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26620 E=    -120.488516793241     steps=   64 RMS= 0.79468E-02 Markov E=    -120.642360544091     t=     1616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26621 E=    -119.632675378152     steps=   84 RMS= 0.66327E-02 Markov E=    -120.642360544091     t=     1616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26622 E=    -119.867525277681     steps=  112 RMS= 0.64834E-02 Markov E=    -120.642360544091     t=     1616.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26623 E=    -119.958312392552     steps=  116 RMS= 0.58141E-02 Markov E=    -120.642360544091     t=     1616.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26624 E=    -119.882339599571     steps=  134 RMS= 0.74775E-02 Markov E=    -120.642360544091     t=     1616.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26625 E=    -120.067645308802     steps=   95 RMS= 0.75368E-02 Markov E=    -120.642360544091     t=     1616.7
guidesymopt> initial guidesym value for identity orientation=    -19.78714830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43398520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96228677     iterations=     9 aa     -2.85160       -0.490297         1.42653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21855324     iterations=     9 aa      1.59219       -0.119860        0.563584E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42359983     iterations=    10 aa    -0.754597       -0.175026        -1.11692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42359983     iterations=    23 aa     -1.52874         2.33119         1.04041    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50665410     iterations=    11 aa     0.889013       -0.508729        0.496947    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50665410     iterations=    10 aa    -0.358550        -1.16472        -1.93559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09273030     iterations=    17 aa     -1.28389       -0.523276        -1.19405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43398520     iterations=    10 aa    -0.122598        0.890749        -1.16368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36175617     iterations=    11 aa    -0.582961         1.16419         2.20354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08157944     iterations=    12 aa     0.516812       -0.218778        0.317209E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01689184     iterations=    14 aa    -0.291151       -0.893810E-01    -2.31061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99006696     iterations=    12 aa      1.37192       -0.942174         1.05996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93646394     iterations=    10 aa    -0.133354         1.51689        0.341352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98549351     iterations=     8 aa      2.70294        -1.25468        0.220217E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21855324     iterations=    10 aa      1.16065         1.41256         1.49402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09273030     iterations=    22 aa      1.95349       -0.646473         2.70476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24195476     iterations=    12 aa     -2.63432       -0.390348       -0.647295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42359983     iterations=    15 aa    -0.856722        0.217241        -2.01248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42359983     iterations=    11 aa      2.49392        0.289223       -0.619456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36175617     iterations=    15 aa     0.788815        -2.28377         1.20423    
guidesymopt> BEST orientation guidesym value     -20.50665410     for aa     0.8890127044       -0.5087294130        0.4969465773     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0676453     RMS=    0.7536775670E-02
guidesymcheck> mean and sd:         0.5047880525        0.4150987292 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4664778077        0.3561613860 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.5380410128        1.9582635078       -3.5624330084
      13        1.6666439447        1.9365092839       -2.7542135566
guidesymcheck> suggest replacing atom       13 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26626 E=     -119.6993192064 steps=   66 RMS= 0.67596E-02                               t=     1616.8
guidesymcheck> suggest replacing atom       64 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26627 E=     -118.9391127880 steps=  124 RMS= 0.78203E-02                               t=     1616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26628 E=    -119.192852259551     steps=  115 RMS= 0.69054E-02 Markov E=    -120.067645308802     t=     1616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26629 E=    -118.791893648334     steps=  111 RMS= 0.69024E-02 Markov E=    -120.067645308802     t=     1617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26630 E=    -119.703394627399     steps=   93 RMS= 0.71044E-02 Markov E=    -120.067645308802     t=     1617.0
guidesymopt> initial guidesym value for identity orientation=    -20.01430154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74708330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14169755     iterations=    14 aa    -0.798416         1.33211        0.380314    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74708330     iterations=     7 aa      2.37334         1.24447         1.18298    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74708330     iterations=    23 aa    -0.570968        0.638534       -0.211743E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02731986     iterations=    14 aa     0.568761E-01    -1.13169        -1.32419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35588893     iterations=    14 aa     0.532667        0.538699       -0.434734    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90902568     iterations=     6 aa      2.05633        0.435694        -1.23605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02667396     iterations=    13 aa     -2.20532         1.70560       -0.591187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09345064     iterations=    11 aa     -2.49075        0.373717       -0.465717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71330452     iterations=     7 aa      2.52835       -0.659922       -0.952388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06092716     iterations=     8 aa     -2.92405         1.10100       -0.469909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74708330     iterations=     9 aa      1.46948         2.77963         1.35154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35588893     iterations=     8 aa    -0.329941        0.804052         1.78089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74708330     iterations=    10 aa    -0.472766        0.718387       -0.297943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11076450     iterations=     8 aa    -0.551146       -0.844195        -1.61956    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02731986     iterations=    10 aa      1.16540        0.805349E-01     1.53687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28435270     iterations=    13 aa     0.992029        -1.26350        -1.42649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11224100     iterations=    28 aa    -0.320514        -1.12822       -0.632778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11076450     iterations=    11 aa      1.19531        0.712854E-01     2.43663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47616099     iterations=    12 aa      1.17885       -0.171666        -1.73472    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02731986     iterations=    12 aa     0.444384       -0.964280       -0.639896    
guidesymopt> BEST orientation guidesym value     -21.02731986     for aa     0.4443844764       -0.9642801556       -0.6398956142     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7033946     RMS=    0.7104398231E-02
guidesymcheck> mean and sd:         0.3987810959        0.3322995026 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5953638539        1.5953638539       -3.7211490345
guidesymcheck> mean and sd:         0.4173847344        0.3755367308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.9944609697        2.3953586866       -3.3770398343
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26631 E=    -119.483925432773     steps=   55 RMS= 0.75291E-02 Markov E=    -119.703394627399     t=     1617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26632 E=    -119.440072015463     steps=   66 RMS= 0.76279E-02 Markov E=    -119.703394627399     t=     1617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26633 E=    -118.819753921550     steps=  145 RMS= 0.70808E-02 Markov E=    -119.703394627399     t=     1617.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26634 E=    -119.426715969544     steps=   83 RMS= 0.77450E-02 Markov E=    -119.703394627399     t=     1617.3
guidesymopt> initial guidesym value for identity orientation=    -20.29485960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06197839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76129191     iterations=     8 aa      1.32213         1.86447        0.104897    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19679524     iterations=    16 aa     0.708712         2.23867        -1.26220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29977405     iterations=    11 aa      1.61259        0.730336         1.78537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26274332     iterations=    10 aa      1.21524         1.19057        -1.68768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42771806     iterations=    12 aa      1.10376        -1.62962       -0.892637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42771806     iterations=    11 aa      1.63881       -0.909942       -0.262412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50865232     iterations=    16 aa    -0.961670       -0.630033       -0.236607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06197839     iterations=     8 aa    -0.188011        0.894317        -1.12195    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47432515     iterations=    24 aa    -0.266392        -2.40940        0.456819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38012894     iterations=    17 aa     0.789108E-01   -0.534601E-01     1.32816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37152502     iterations=    11 aa    -0.956342        -1.74528         1.49711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22596103     iterations=     6 aa    -0.962397       -0.506004        -2.60581    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19679524     iterations=    14 aa     0.917007         2.21664        -1.34119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38012894     iterations=    17 aa     0.356852E-01   -0.811120E-01    0.207177    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19679524     iterations=     8 aa      1.21719        0.107644         1.54401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28680588     iterations=     7 aa    -0.114096        0.987694E-01   -0.485204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19340507     iterations=     6 aa     -2.42071        -1.57486       -0.458474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42527167     iterations=     8 aa      2.62614       -0.385019        -1.26585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06197839     iterations=    10 aa    -0.813091        0.340068        0.687013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37152502     iterations=     7 aa     -1.71761       -0.285923E-01    0.917937E-02
guidesymopt> BEST orientation guidesym value     -21.19679524     for aa     0.7087117460         2.238669785        -1.262196115     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4267160     RMS=    0.7745019487E-02
guidesymcheck> mean and sd:         0.4075340900        0.3090385691 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4013041013        0.3204748203 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5137366459        2.3560600021       -3.5057352146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26635 E=    -119.036131880338     steps=  102 RMS= 0.68401E-02 Markov E=    -119.426715969544     t=     1617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26636 E=    -119.427824120206     steps=   88 RMS= 0.53734E-02 Markov E=    -119.426715969544     t=     1617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26637 E=    -119.601874515582     steps=  111 RMS= 0.72928E-02 Markov E=    -119.427824120206     t=     1617.5
guidesymopt> initial guidesym value for identity orientation=    -20.08710447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38330301    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45075953     iterations=    16 aa     -1.25444        -1.71204        0.232241    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45075953     iterations=     9 aa      1.38100        -2.19272         1.43890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29102574     iterations=    11 aa     0.982398         1.21032         1.26719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10955020     iterations=    12 aa     -1.42603       -0.125723         2.15978    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75500896     iterations=    33 aa     0.428451       -0.953008         2.19072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19900158     iterations=     9 aa     -2.23451        -2.31792        0.156318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45075953     iterations=     7 aa     0.335604E-01     1.13540         1.44042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19900158     iterations=    11 aa     0.440664        -3.23856       -0.672274E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79947706     iterations=    11 aa      2.37217        0.958451         1.14919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36586645     iterations=    11 aa    -0.565880        -2.12973        0.324769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38999551     iterations=    12 aa    -0.263293       -0.484828        0.539355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38999551     iterations=    11 aa      1.93674         1.73100       -0.488039E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33265961     iterations=     9 aa     0.702566        0.374040       -0.999920    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03935580     iterations=    16 aa      1.75628         2.02151        -1.55406    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03935580     iterations=    13 aa     0.546396       -0.913645       -0.491033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75500896     iterations=    28 aa      2.40139        0.282732       -0.684468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45075953     iterations=    13 aa     -2.15060       -0.395317       -0.657362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08588305     iterations=    10 aa     0.196671        0.755024       -0.301058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36586645     iterations=    22 aa      1.10180        0.820266E-01    -1.73145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19900158     iterations=     9 aa     -2.85463        -1.40087        0.189522    
guidesymopt> BEST orientation guidesym value     -21.03935580     for aa     0.5463958534       -0.9136449437       -0.4910333987     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6018745     RMS=    0.7292840133E-02
guidesymcheck> mean and sd:         0.4371007775        0.3638112836 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4329253004        0.3447853213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5303467095        1.6540932676       -3.4479332602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26638 E=    -119.168947817384     steps=   75 RMS= 0.54528E-02 Markov E=    -119.601874515582     t=     1617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26639 E=    -119.009148680564     steps=  115 RMS= 0.65931E-02 Markov E=    -119.601874515582     t=     1617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26640 E=    -118.999518079116     steps=   95 RMS= 0.73841E-02 Markov E=    -119.601874515582     t=     1617.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26641 E=    -119.734345808718     steps=  113 RMS= 0.76044E-02 Markov E=    -119.601874515582     t=     1617.8
guidesymopt> initial guidesym value for identity orientation=    -19.76094746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20761847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87166568     iterations=    13 aa     -1.69494       -0.168540E-02     1.23972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18526313     iterations=    30 aa     -2.00498         1.28029        0.158554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95610448     iterations=    10 aa      1.00385        0.135209         2.53695    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40080303     iterations=     9 aa    -0.148551        -2.41210       -0.940864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79693970     iterations=    12 aa     -1.63657        0.679699        -1.03842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13945554     iterations=    11 aa     -1.18643       -0.651735E-01    -1.17896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15455439     iterations=    16 aa     -1.87860         2.31787        0.744046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86759364     iterations=     9 aa     -1.87973       -0.941548         1.73421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07483930     iterations=    11 aa      1.35714        0.649055        0.626154    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48597201     iterations=    14 aa      2.51302         1.57568        -1.65226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95610448     iterations=     9 aa    -0.604553E-03   -0.758278       -0.676257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86435950     iterations=    12 aa     -1.55361         1.23382         1.31016    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53953980     iterations=    11 aa    -0.332251       -0.753175        0.645600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13945554     iterations=    11 aa      1.61034        -2.23830        -1.70289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40080303     iterations=    17 aa     0.301894         1.08215        -2.05494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04595325     iterations=     7 aa     -2.65860        0.177719       -0.898381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75829027     iterations=    11 aa     0.294876        0.443543       -0.713600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20761847     iterations=    12 aa     0.721489        0.757983        0.535362E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18526313     iterations=    11 aa     0.666418E-01   -0.841116        -1.43436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40080303     iterations=     8 aa    -0.870487        0.336850        0.652693    
guidesymopt> BEST orientation guidesym value     -20.53953980     for aa    -0.3322509408       -0.7531750008        0.6456001066     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7343458     RMS=    0.7604389606E-02
guidesymcheck> mean and sd:         0.4809735033        0.4259216109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.3870618998        2.3870618998       -2.9908260092
guidesymcheck> mean and sd:         0.4793692252        0.4393185970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.7169232509        2.8321946489       -3.4292050969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26642 E=    -120.202673836926     steps=  119 RMS= 0.53886E-02 Markov E=    -119.734345808718     t=     1617.9
guidesymopt> initial guidesym value for identity orientation=    -19.71253897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42351286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19901004     iterations=    12 aa     0.477743        0.869543       -0.954376E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42351286     iterations=    18 aa    -0.623590E-01     1.05306        -1.44043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01411169     iterations=     8 aa      1.01460        -2.39057        0.796178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19901004     iterations=    10 aa     0.990462        0.420154        -1.31037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01072577     iterations=    11 aa     0.459106        -1.97940        -2.21347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84744943     iterations=     8 aa    -0.594992         1.45124        0.196117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11088129     iterations=    14 aa     -1.22827        0.246530        -2.42461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87300924     iterations=    21 aa     -1.93454       -0.593155        -1.13588    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48785680     iterations=    12 aa      2.47330       -0.705400        -1.01717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02962753     iterations=    12 aa      1.82498        -2.28289       -0.612733E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42351286     iterations=    18 aa     -1.08217       -0.352298         1.89400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01072577     iterations=    15 aa     0.655208         1.60331         1.64153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69620262     iterations=     9 aa     0.672314        0.526822E-01   -0.112707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94817448     iterations=    20 aa      1.81002        0.990882         1.85330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02962753     iterations=    11 aa    -0.146735        0.167941       -0.289384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01027484     iterations=     8 aa     -2.10678        -1.42523       -0.150951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15543004     iterations=    11 aa    -0.361447         1.32017         1.75462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79690710     iterations=    10 aa     0.356140         1.76606        0.359114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68007551     iterations=     9 aa    -0.357258        0.204690       -0.861748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42351286     iterations=    13 aa    -0.422531E-01     1.05931        -1.47519    
guidesymopt> BEST orientation guidesym value     -20.48785680     for aa      2.473302751       -0.7054001045        -1.017166295     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2026738     RMS=    0.5388570381E-02
guidesymcheck> mean and sd:         0.4591211813        0.3276387454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8165860950        1.8165860950       -3.6177358147
guidesymcheck> mean and sd:         0.4597787478        0.3319365235 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7337670427        1.7904078247       -3.4680338748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26643 E=    -118.992362178047     steps=  131 RMS= 0.65889E-02 Markov E=    -120.202673836926     t=     1618.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26644 E=    -119.413036869372     steps=  160 RMS= 0.51908E-02 Markov E=    -120.202673836926     t=     1618.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26645 E=    -119.267488671327     steps=   85 RMS= 0.71456E-02 Markov E=    -120.202673836926     t=     1618.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26646 E=    -119.414423827240     steps=  100 RMS= 0.66026E-02 Markov E=    -120.202673836926     t=     1618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26647 E=    -119.286620019830     steps=  109 RMS= 0.55823E-02 Markov E=    -120.202673836926     t=     1618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26648 E=    -119.396341263853     steps=   77 RMS= 0.75127E-02 Markov E=    -120.202673836926     t=     1618.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26649 E=    -120.152510663316     steps=  207 RMS= 0.58372E-02 Markov E=    -120.202673836926     t=     1618.4
guidesymopt> initial guidesym value for identity orientation=    -20.21823109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57428751    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64081677     iterations=    10 aa     -2.54079       -0.643662        0.829108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27776112     iterations=     7 aa     0.282951E-01   -0.973854E-01     2.45664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41649422     iterations=     9 aa     0.661033        -2.36045         2.12726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29268213     iterations=    11 aa      1.57615        0.952395         1.09543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49243604     iterations=    13 aa      1.07082        0.298954        -1.05578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33564753     iterations=    10 aa     -1.19260       -0.421229E-01   -0.922197E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62822430     iterations=    13 aa     -2.24203       -0.478350        0.886042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13992724     iterations=     9 aa     -1.46301       -0.668761E-01     2.25037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33564753     iterations=     9 aa     -1.19479        0.341268E-01   -0.204383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27776112     iterations=     9 aa     0.743213         2.99032        0.774564E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86980191     iterations=    12 aa     -1.80750         2.02476         1.34951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37192959     iterations=    12 aa     0.292156        -2.55168       -0.829653    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86980191     iterations=    17 aa    -0.796770       -0.501302       -0.538513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64467621     iterations=    12 aa     -2.30325       -0.668948        0.842726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54791297     iterations=     8 aa      1.04450        0.926222E-01    -1.77911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64467621     iterations=    19 aa      3.49840        0.794695        -1.18869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54791297     iterations=    10 aa    -0.125117        0.956390         1.20124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20031336     iterations=     6 aa     0.241792       -0.596040         1.49498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64081677     iterations=    14 aa    -0.381663       -0.861313        -2.35815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31951721     iterations=     9 aa      2.49024        -1.50969        0.362227    
guidesymopt> BEST orientation guidesym value     -20.86980191     for aa     -1.807500434         2.024764180         1.349510839     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1525107     RMS=    0.5837233776E-02
guidesymcheck> mean and sd:         0.4175484287        0.2705502610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4365748192        0.3290463377 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5205737713        2.1142649826       -3.8695747036
      46        1.5705626483        2.7160273666       -3.5347884820
guidesymcheck> suggest replacing atom       46 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26650 E=     -118.8472465417 steps=   72 RMS= 0.79370E-02                               t=     1618.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26651 E=     -118.6583528401 steps=   59 RMS= 0.78489E-02                               t=     1618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26652 E=    -118.957691094354     steps=  139 RMS= 0.78579E-02 Markov E=    -120.152510663316     t=     1618.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26653 E=    -120.253861149132     steps=   69 RMS= 0.72673E-02 Markov E=    -120.152510663316     t=     1618.6
guidesymopt> initial guidesym value for identity orientation=    -20.20171128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64372289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32080607     iterations=    17 aa    -0.471859        0.136472         2.72893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33927693     iterations=     7 aa      2.87379        0.892949       -0.322753E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62515913     iterations=    14 aa    -0.597645        -2.04989        0.533224    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65610168     iterations=    22 aa     -2.19079       -0.719995        0.996473    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65610168     iterations=    14 aa     0.110772E-01    -1.19305        -1.79076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64372289     iterations=    12 aa    -0.611780        0.818619       -0.304269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32492348     iterations=     6 aa     0.104073        0.777227E-01    0.881555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31503330     iterations=     8 aa    -0.597045        -1.89164         2.20365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98509261     iterations=    12 aa     0.523577        -1.02716         2.17013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47032203     iterations=    16 aa     -1.32538       -0.325672         1.48406    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98509261     iterations=    15 aa     -1.05503        0.105516        -1.75593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14854471     iterations=     8 aa    -0.541367       -0.106314         1.63841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62515913     iterations=    12 aa     0.412917        -2.24879         1.04790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65610168     iterations=    27 aa     0.813776         2.42216        -1.38678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62515913     iterations=     8 aa     -1.40888        -1.54329       -0.139934E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20862287     iterations=     9 aa    -0.290310         2.91323       -0.939178E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25653380     iterations=     7 aa     -1.30943         1.07662        0.771826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60345424     iterations=     8 aa    -0.207311        -2.29628        0.450902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64372289     iterations=     8 aa    -0.894577        0.505107        0.452402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65610168     iterations=    23 aa     -2.03335        -1.35409         1.24845    
guidesymopt> BEST orientation guidesym value     -20.98509261     for aa     0.5235769179        -1.027155228         2.170130181     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2538611     RMS=    0.7267337265E-02
guidesymcheck> mean and sd:         0.4243442595        0.3136489370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3795327605        1.3795327605       -3.6559172550
guidesymcheck> mean and sd:         0.4008788448        0.2627311238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2078487399        1.5884023310       -3.3200518564
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26654 E=    -118.633476775576     steps=   94 RMS= 0.73982E-02 Markov E=    -120.253861149132     t=     1618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26655 E=    -119.986437661141     steps=   88 RMS= 0.55422E-02 Markov E=    -120.253861149132     t=     1618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26656 E=    -119.283275569080     steps=   75 RMS= 0.67000E-02 Markov E=    -120.253861149132     t=     1618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26657 E=    -119.955260551024     steps=  138 RMS= 0.62358E-02 Markov E=    -120.253861149132     t=     1618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26658 E=    -120.380587517369     steps=   92 RMS= 0.62231E-02 Markov E=    -120.253861149132     t=     1618.9
guidesymopt> initial guidesym value for identity orientation=    -20.13451603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26593578    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61561479     iterations=    15 aa     0.411555         2.23035        0.663917    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13852248     iterations=    14 aa     0.424107       -0.904250        0.701938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01913255     iterations=    12 aa     -1.13300        -1.20356        0.153799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56682094     iterations=    11 aa     0.535013        0.656935       -0.382288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58632254     iterations=    16 aa      1.44857        -1.60339       -0.147025    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61561479     iterations=    18 aa      1.65697         1.42746       -0.866950E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60786978     iterations=    23 aa     0.427385         1.40542         1.57696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21869914     iterations=    11 aa     -2.75879        0.207962        0.457375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56682094     iterations=    10 aa     0.379109        -2.35956        0.638287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57724362     iterations=    12 aa     0.313998        -1.13952        -1.00348    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61561479     iterations=    12 aa    -0.862371       -0.445121       -0.573747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60786978     iterations=     8 aa     -1.49923        -1.12632        0.423996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39150173     iterations=     9 aa    -0.353189        0.730705        -1.11798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57724362     iterations=    17 aa     0.992512       -0.550033        0.411272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56682094     iterations=    14 aa     0.954483        0.158648        -1.72771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39150173     iterations=     9 aa    -0.809328       -0.392348         1.85361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57690136     iterations=    12 aa      1.11373        0.253489E-01     1.17816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57724362     iterations=    13 aa     -1.80560        -1.93067         1.66740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25459745     iterations=    14 aa     0.313234        -1.58118       -0.134975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57690136     iterations=     8 aa     -1.87773        0.951393        0.193665    
guidesymopt> BEST orientation guidesym value     -20.61561479     for aa      1.656969103         1.427455168       -0.8669503573E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3805875     RMS=    0.6223149084E-02
guidesymcheck> mean and sd:         0.4779119617        0.2878760505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4050996392        1.4050996392       -2.9777314813
guidesymcheck> mean and sd:         0.4692199698        0.2785541101 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26659 E=    -120.285773704738     steps=   90 RMS= 0.79018E-02 Markov E=    -120.380587517369     t=     1619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26660 E=    -119.410900466527     steps=  105 RMS= 0.51977E-02 Markov E=    -120.380587517369     t=     1619.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26661 E=    -120.143659530900     steps=   73 RMS= 0.71925E-02 Markov E=    -120.380587517369     t=     1619.1
guidesymopt> initial guidesym value for identity orientation=    -20.25232381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65352024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65352024     iterations=    20 aa     0.891546        0.319932       -0.606259    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84746808     iterations=    17 aa      1.98485         1.03577       -0.351179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57243947     iterations=    13 aa     0.458139       -0.485327       -0.543099E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30428284     iterations=    11 aa     -2.16679       -0.210716         2.42883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72152661     iterations=    10 aa    -0.528127         2.13529       -0.784736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44046584     iterations=    10 aa     -1.17444        -1.56110        0.782912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18368560     iterations=     8 aa     -1.61020         1.42492        -2.10571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44046584     iterations=    16 aa      1.09361        -1.07635        -1.88719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44046584     iterations=    12 aa     -1.90208       -0.153288E-01   -0.465468    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84746808     iterations=    17 aa    -0.735141         2.37116         1.08700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44046584     iterations=     8 aa      1.28984       -0.801539E-02   -0.609783    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84746808     iterations=    11 aa      1.98493         1.03564       -0.351253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17233983     iterations=    15 aa     -1.33965         1.51699         1.92522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43738732     iterations=     9 aa      1.19879        -1.13707        0.842886    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84746808     iterations=    10 aa    -0.837462         2.35962         1.11964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30364271     iterations=     7 aa    -0.673486        -1.31562         1.78730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72152661     iterations=    11 aa     0.168689         2.32016        -1.11543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30364271     iterations=     9 aa    -0.265541        -1.64519         2.26847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51023380     iterations=    18 aa    -0.314879        0.724622        -1.33953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30364271     iterations=    15 aa    -0.236111         1.73566        -2.42317    
guidesymopt> BEST orientation guidesym value     -20.84746808     for aa    -0.7351414076         2.371164541         1.086999238     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1436595     RMS=    0.7192503387E-02
guidesymcheck> mean and sd:         0.4213146777        0.2719051805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3022195674        1.3022195674       -3.7312001923
guidesymcheck> mean and sd:         0.4674209184        0.3424388917 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6040654873        1.7620275169       -2.9962931252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26662 E=    -119.917404502671     steps=   79 RMS= 0.79826E-02 Markov E=    -120.143659530900     t=     1619.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26663 E=    -120.143704445891     steps=   73 RMS= 0.68678E-02 Markov E=    -120.143659530900     t=     1619.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26664 E=    -120.160900396162     steps=   84 RMS= 0.75382E-02 Markov E=    -120.143704445891     t=     1619.3
guidesymopt> initial guidesym value for identity orientation=    -20.29707377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87448855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35082792     iterations=    19 aa     -1.63089       -0.297113        -1.67173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61654228     iterations=    24 aa     0.940445       -0.226008         1.10274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59854644     iterations=    11 aa      2.62582        0.335858        0.321898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45858793     iterations=     8 aa    -0.178227         1.00244        -1.82975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95032234     iterations=     5 aa    -0.341794E-01   -0.817160        -2.99072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56817456     iterations=     4 aa     0.911323        0.241656         1.57343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46138818     iterations=     8 aa      2.49179        -1.17434         1.37404    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87448855     iterations=    14 aa     0.438705        -2.21551       -0.634222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41609149     iterations=    10 aa      1.32596         1.08730         1.30467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43337978     iterations=     9 aa      1.86282       -0.554152       -0.490593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36246027     iterations=    11 aa     0.958341E-03     2.09851         2.30038    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02081443     iterations=    14 aa    -0.704787       -0.613447       -0.243507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87448855     iterations=    11 aa     0.821628        -2.06027       -0.435214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87448855     iterations=    23 aa     -1.46156        -2.18314        -1.33262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43337978     iterations=    11 aa    -0.581674        -1.35312         1.84870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45480440     iterations=    14 aa      2.41783        -1.81759       -0.129759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33477104     iterations=     9 aa     0.984093        -1.26367        0.579331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61654228     iterations=    15 aa      1.07722        0.355402         2.10470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60693818     iterations=    14 aa    -0.550330       -0.732185         2.17767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87448855     iterations=    11 aa     0.232826        -2.27343       -0.732019    
guidesymopt> BEST orientation guidesym value     -21.02081443     for aa    -0.7047874384       -0.6134474398       -0.2435067639     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1609004     RMS=    0.7538231552E-02
guidesymcheck> mean and sd:         0.4638501331        0.3332792896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4345323893        0.2915961183 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26665 E=    -119.647157902428     steps=   83 RMS= 0.69630E-02 Markov E=    -120.160900396162     t=     1619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26666 E=    -120.451792963747     steps=   64 RMS= 0.65841E-02 Markov E=    -120.160900396162     t=     1619.4
guidesymopt> initial guidesym value for identity orientation=    -20.20101886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70299886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82896966     iterations=    18 aa     -1.08316        0.721610        -2.59457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25698974     iterations=    10 aa      1.15386        -1.30629         1.63448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22490630     iterations=    11 aa    -0.456333E-01    -1.57782        -2.65354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48315077     iterations=     8 aa      2.06410        0.451710       -0.158776    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82684164     iterations=    10 aa     -1.10458        0.234419E-01    -1.55565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48315077     iterations=    11 aa    -0.970017        0.710171        -1.75889    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82896966     iterations=     9 aa      2.35899        0.131752       -0.837593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70299886     iterations=    14 aa     -2.29863       -0.113109       -0.792407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71757684     iterations=    10 aa     0.573402       -0.393580        0.552091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13719500     iterations=     9 aa      1.06323        -2.84565        0.634232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26235224     iterations=    11 aa     0.496665        -1.19898        0.478974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51147596     iterations=    10 aa     -2.33521        0.624305E-01    0.746393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72215610     iterations=    10 aa    -0.834726       -0.731734        0.652869E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26235224     iterations=    12 aa     -1.50621         1.30077         1.00765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72215610     iterations=    13 aa     -1.17962        0.860178        -2.27755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70299886     iterations=    13 aa     0.934857        0.324156       -0.805744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70299886     iterations=    12 aa     0.363717        0.917880        0.776399    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86992777     iterations=    10 aa     0.731438         1.08428        -2.44122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54904291     iterations=    15 aa      1.53203        0.907896         1.09754    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86992777     iterations=     9 aa     0.523939        -2.17846       -0.594429    
guidesymopt> BEST orientation guidesym value     -20.86992777     for aa     0.7314384489         1.084281487        -2.441219081     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4517930     RMS=    0.6584141465E-02
guidesymcheck> mean and sd:         0.4426092144        0.2999826991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3463224535        1.3463224535       -3.8487087381
guidesymcheck> mean and sd:         0.4368250036        0.3557387970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3283268751        2.8885287898       -3.3614774049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26667 E=    -119.617363233715     steps=  169 RMS= 0.79163E-02 Markov E=    -120.451792963747     t=     1619.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26668 E=    -120.548259783896     steps=   84 RMS= 0.78858E-02 Markov E=    -120.451792963747     t=     1619.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.10007687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84102915    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44320932     iterations=     9 aa     -1.66031       -0.341817        0.580589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84102915     iterations=     9 aa     0.503117        0.771998        0.391061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82384688     iterations=    13 aa     -2.42798         1.62628         1.53070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62720072     iterations=     9 aa    -0.261253       -0.742540        -1.99038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82384688     iterations=    31 aa    -0.659095E-01    -1.05221         1.27208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21225790     iterations=    16 aa     0.150069       -0.499456E-01    -2.68432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41313548     iterations=    20 aa    -0.759072        0.136860        0.172546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82384688     iterations=    12 aa      2.29555        -1.10177        -1.28796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28888648     iterations=     9 aa     0.390961         1.45933         1.65432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82384688     iterations=    20 aa     -1.12640        0.216691        -1.81946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64029582     iterations=    13 aa    -0.166419         2.23467       -0.641533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20672423     iterations=    14 aa    -0.919228        0.942104        0.652589    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82134590     iterations=    15 aa      1.35422        -1.81145       -0.153804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64029582     iterations=    14 aa      1.18632        0.799393         2.69405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21542242     iterations=    12 aa    -0.494443         3.18164       -0.503851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82384688     iterations=    13 aa      2.04518        0.828040       -0.486183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28888648     iterations=    10 aa     0.114864E-02     1.65346         2.05538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12841659     iterations=    10 aa      2.86752        0.943262       -0.326071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64029582     iterations=    15 aa     -1.00544         1.92581       -0.187483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82134590     iterations=    17 aa      2.31681         1.26517         1.19911    
guidesymopt> BEST orientation guidesym value     -20.84102915     for aa     0.9244126863        0.2433763937       -0.9735158679     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5482598     RMS=    0.7885764909E-02
guidesymcheck> mean and sd:         0.4389222791        0.3030281790 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.4040772101        1.4040772101       -3.4627048365
       5        1.4090366615        1.4090366615       -3.7398902158
guidesymcheck> suggest replacing atom        5 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26669 E=     -120.3827605834 steps=   94 RMS= 0.60059E-02                               t=     1619.7
guidesymcheck> suggest replacing atom       41 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26670 E=     -119.2175291577 steps=   73 RMS= 0.71640E-02                               t=     1619.7
guidesymcheck> mean and sd:         0.4581738033        0.3187437245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26671 E=    -119.106173158033     steps=  113 RMS= 0.78127E-02 Markov E=    -120.548259783896     t=     1619.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26672 E=    -120.315424758033     steps=  127 RMS= 0.60932E-02 Markov E=    -120.548259783896     t=     1619.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26673 E=    -119.829508600354     steps=  132 RMS= 0.63482E-02 Markov E=    -120.548259783896     t=     1619.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26674 E=    -118.433186743069     steps=  154 RMS= 0.70452E-02 Markov E=    -120.548259783896     t=     1620.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26675 E=    -120.576056294881     steps=   86 RMS= 0.73233E-02 Markov E=    -120.548259783896     t=     1620.1
guidesymopt> initial guidesym value for identity orientation=    -19.98995230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96207652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87119432     iterations=    12 aa    -0.268322       -0.295219        0.384870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08616283     iterations=    13 aa      2.44135        0.787091        -1.15032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99086051     iterations=     8 aa      1.49164         1.22997        0.822168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96207652     iterations=    15 aa     0.762718        0.507853       -0.302423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40365200     iterations=    14 aa     -2.17297       -0.720043         1.00746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46397922     iterations=    16 aa      2.20388        0.124826       -0.443247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59078616     iterations=    12 aa    -0.498448        -2.48528       -0.924607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26345602     iterations=     8 aa     -1.70032       -0.792239         1.07291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57308569     iterations=    10 aa     -1.17485         2.21876         1.26424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69244414     iterations=    13 aa      1.04338        0.948956E-02     1.72294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16447707     iterations=     8 aa     -1.76651         1.98814       -0.952584    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60470934     iterations=    10 aa     -2.24196        -1.05571       -0.615496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09408024     iterations=     9 aa      1.35590         1.10865         1.41130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18554270     iterations=     7 aa    -0.772383        -1.28543       -0.951428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60470934     iterations=    12 aa     -1.06718        -2.13017       -0.562522E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09331285     iterations=    11 aa     0.368529         1.10051        -1.09624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15282745     iterations=     9 aa      1.32870       -0.462064E-01   -0.525274    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96207652     iterations=    18 aa    -0.578837        -2.22726        0.606062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57308569     iterations=    17 aa     0.667602        -1.09677         2.28707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40365200     iterations=    17 aa     -2.07997        0.467756        0.406178    
guidesymopt> BEST orientation guidesym value     -20.96207652     for aa     -2.251389938       -0.4561808409       -0.5895056652     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5760563     RMS=    0.7323257435E-02
guidesymcheck> mean and sd:         0.4121904175        0.2811012853 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4277998872        0.3062945000 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26676 E=    -120.044687906473     steps=   74 RMS= 0.64178E-02 Markov E=    -120.576056294881     t=     1620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26677 E=    -120.562623595235     steps=   72 RMS= 0.68891E-02 Markov E=    -120.576056294881     t=     1620.2
guidesymopt> initial guidesym value for identity orientation=    -20.05250868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99717888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00273071     iterations=     9 aa     0.236363         1.47050       -0.399067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16772737     iterations=    13 aa      1.32340       -0.109947       -0.606627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24226575     iterations=    17 aa     -2.43139        0.607625E-01     1.82490    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99717888     iterations=    15 aa      2.46495        -1.69916         1.43326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77559614     iterations=    14 aa     -1.20478         1.88321       -0.735015E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16772737     iterations=     8 aa     0.323956        -2.35240         1.79488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16772737     iterations=    25 aa     0.769169         1.17852         1.21554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56927288     iterations=    10 aa      1.96685        0.814726       -0.466399E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65768392     iterations=    10 aa    -0.362649       -0.958781        0.684018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68852458     iterations=    28 aa    -0.929306       -0.679409         2.57347    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99717888     iterations=    15 aa      1.34466        -2.28804         1.26234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15332788     iterations=     9 aa      2.69595         1.20005        0.430083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29254917     iterations=     8 aa     -1.87665        -2.14777        0.338456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15332788     iterations=    11 aa    -0.178666        0.286523       -0.727387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66201785     iterations=    12 aa     -1.09915        -2.11354       -0.189156E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56927288     iterations=    12 aa      1.68429        -1.87746        -1.33724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13262124     iterations=     8 aa    -0.973670        0.627366         1.24053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77559614     iterations=    21 aa      2.46745         1.51283        -1.40531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29254917     iterations=    10 aa    -0.972115         2.86666       -0.537623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68852458     iterations=    21 aa    -0.992375E-02    -2.45702       -0.784919    
guidesymopt> BEST orientation guidesym value     -20.99717888     for aa     -2.217578878       -0.5742461832       -0.5471030865     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5626236     RMS=    0.6889071753E-02
guidesymcheck> mean and sd:         0.4225958067        0.2849338137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348341565        0.3034170732 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26678 E=    -119.896249078873     steps=   88 RMS= 0.69829E-02 Markov E=    -120.562623595235     t=     1620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26679 E=    -119.368706277964     steps=   91 RMS= 0.69924E-02 Markov E=    -120.562623595235     t=     1620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26680 E=    -119.812659461735     steps=  111 RMS= 0.69403E-02 Markov E=    -120.562623595235     t=     1620.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26681 E=    -120.656074680613     steps=  115 RMS= 0.77493E-02 Markov E=    -120.562623595235     t=     1620.5
guidesymopt> initial guidesym value for identity orientation=    -20.27459003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83869698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19197361     iterations=    19 aa      1.77922       -0.450650E-01   -0.578656    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96069365     iterations=    11 aa     0.842711        0.443711       -0.434710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42653090     iterations=    10 aa     0.554413        -1.56600        -1.48027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10265198     iterations=     8 aa    -0.404965       -0.104059        0.103346    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39293013     iterations=     9 aa     0.343587E-01   -0.901752        0.399222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83869698     iterations=    16 aa    -0.374830        -2.43956        -1.01944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44024174     iterations=    13 aa     -1.45571        -1.01921        -1.43651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39201881     iterations=    17 aa      1.27564       -0.496858         1.00251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18653947     iterations=     8 aa      1.19129        -2.69887        0.752703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44024174     iterations=    13 aa     -1.66823       -0.817341        -1.65228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28354724     iterations=    16 aa      2.09394         2.37782        0.778742E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96069365     iterations=     9 aa     -2.19916         1.35186        -1.25928    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96069365     iterations=    10 aa     -1.99794         1.83739        -1.37794    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96069365     iterations=     9 aa    -0.392668        -2.26913        0.738963    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01001906     iterations=    23 aa     0.626923E-01   -0.977206       -0.918437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29524244     iterations=    13 aa     0.396783E-01    0.964105E-01     2.23082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30511707     iterations=     6 aa     0.187523        -1.31278         2.35749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96069365     iterations=    12 aa      1.07887        -2.35216         1.26619    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01001906     iterations=     8 aa     -2.31480        -1.66298         1.44821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19197361     iterations=     8 aa     0.348439         1.96716         1.43353    
guidesymopt> BEST orientation guidesym value     -21.01001906     for aa     -2.314799088        -1.662978369         1.448210101     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6560747     RMS=    0.7749320362E-02
guidesymcheck> mean and sd:         0.4295861554        0.3044807032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4550354186        0.3599024659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7616629397        3.0853153058       -3.2216266757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26682 E=    -118.464526187481     steps=   75 RMS= 0.66430E-02 Markov E=    -120.656074680613     t=     1620.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26683 E=    -120.270221611672     steps=  119 RMS= 0.70281E-02 Markov E=    -120.656074680613     t=     1620.6
guidesymopt> initial guidesym value for identity orientation=    -20.14376240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94429162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65653430     iterations=    16 aa    -0.790452        -1.15553         3.04616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04467122     iterations=     8 aa    -0.226856        -1.44932         2.81724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33533205     iterations=    11 aa    -0.514363         1.82244        0.330562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79680179     iterations=     7 aa    -0.626971         1.16285         2.51770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19976938     iterations=     7 aa    -0.818843E-01   -0.382631E-02     2.61464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49108054     iterations=     8 aa      2.58494        0.248595       -0.852607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65653430     iterations=    15 aa     0.901689E-01    0.986410        -1.75990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00059653     iterations=    11 aa      1.12463         1.32807        -1.89940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22820948     iterations=    11 aa     -1.11169        0.743452         1.37447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22820948     iterations=     7 aa      2.49542        0.273348         1.74018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33533205     iterations=    10 aa     0.674988        -1.12340        0.872137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01044167     iterations=     7 aa     -1.22664        0.168451       -0.327086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53322299     iterations=     6 aa     0.942792       -0.331463        0.258683    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94429162     iterations=    13 aa    -0.462357        -1.09812        -1.74916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79680179     iterations=    18 aa     0.880998        0.390925       -0.451855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26389566     iterations=    19 aa     -1.00414        0.338917E-01     1.91024    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94429162     iterations=    17 aa     -2.10548        0.707164        0.778820    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94429162     iterations=    22 aa      1.14062       -0.158915         1.54727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79680179     iterations=    14 aa     0.888762        -1.13623        -2.78843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14649459     iterations=    24 aa    -0.230482E-01    0.775664         2.69525    
guidesymopt> BEST orientation guidesym value     -20.94429162     for aa      1.140619693       -0.1589145251         1.547266442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2702216     RMS=    0.7028055520E-02
guidesymcheck> mean and sd:         0.4519346246        0.3614485925 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4612807911        0.3855264508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7163400653        2.5864084221       -3.8809060326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26684 E=    -120.259745488069     steps=  102 RMS= 0.75423E-02 Markov E=    -120.270221611672     t=     1620.7
guidesymopt> initial guidesym value for identity orientation=    -19.83610519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83635925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52978196     iterations=    14 aa    -0.320611         2.10350       -0.560198    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83635925     iterations=     9 aa     0.981179        0.175258       -0.941435    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83635925     iterations=    13 aa     -2.14339       -0.595408       -0.467571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52978196     iterations=    14 aa      1.18823       -0.114846         1.53672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90838977     iterations=    12 aa    -0.958888         1.31173        -1.46463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39489154     iterations=    15 aa     0.556991        -1.11879         2.02727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85698456     iterations=     8 aa     0.394178E-01    0.386472E-01   -0.391661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46028042     iterations=    19 aa      2.32331         1.30826         1.10519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22937709     iterations=    10 aa     0.203381         1.98730        -1.08664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89412828     iterations=    13 aa    -0.595837         1.66013        0.823973E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90838977     iterations=    18 aa      1.48515        0.994288        0.906975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52978196     iterations=    20 aa     -2.10557        0.590787        0.810995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85698456     iterations=     8 aa     0.145273E-01    0.539787E-01    0.672804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80506535     iterations=     8 aa    -0.285106        0.342760       -0.489914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96511824     iterations=    11 aa      1.63478        -1.85745        -1.30839    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83635925     iterations=     8 aa     0.333582        0.944768        0.998570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98493197     iterations=    18 aa     -1.51656        0.389586       -0.770769E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39489154     iterations=    10 aa    -0.849337       -0.586286       -0.540283    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83635925     iterations=     8 aa     0.881651        0.397389       -0.488551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00259980     iterations=    10 aa     0.106154E-02     1.54801        0.280317    
guidesymopt> BEST orientation guidesym value     -20.83635925     for aa     0.3335824890        0.9447676548        0.9985699126     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2597455     RMS=    0.7542315200E-02
guidesymcheck> mean and sd:         0.3732327603        0.2843789046 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5231201870        1.5231201870       -3.7672748858
guidesymcheck> mean and sd:         0.3959475597        0.3299998621 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.4312854965        2.1596372954       -3.1903052734
      17        1.5757040623        2.4353667817       -3.0008046930
guidesymcheck> suggest replacing atom       17 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26685 E=     -120.2908974771 steps=  139 RMS= 0.74649E-02                               t=     1620.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26686 E=     -119.5350993195 steps=   88 RMS= 0.65866E-02                               t=     1620.9
guidesymcheck> new minimum improves the energy from     -120.2597455     to     -120.2908975    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26687 E=    -119.663023575766     steps=  125 RMS= 0.70687E-02 Markov E=    -120.290897477122     t=     1621.0
guidesymopt> initial guidesym value for identity orientation=    -20.16047301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79215999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21172361     iterations=     6 aa      1.08747        0.402325        -1.60572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22135790     iterations=    10 aa     0.979677        -1.44037        0.538274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28460373     iterations=     7 aa     0.580598        0.518348         1.02843    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33173280     iterations=     9 aa     0.780086E-01    -2.38251        0.983736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29707253     iterations=    11 aa     0.106105        0.507392         2.84060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36384469     iterations=    13 aa     0.349254       -0.396961       -0.243155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79215999     iterations=    17 aa      1.96349        -1.22740        0.108826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67995096     iterations=    12 aa    -0.889008E-01    -1.13665        -1.33194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22135790     iterations=     6 aa     0.209697         1.44367       -0.619569    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20888887     iterations=    14 aa    -0.533846         1.70737        -2.03789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39856544     iterations=    11 aa    -0.330890       -0.347196        -2.26858    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33173280     iterations=     9 aa     0.977016        0.180690       -0.917149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20225741     iterations=    13 aa      2.38698       -0.118119       -0.612614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20225741     iterations=     7 aa     0.671449         2.32678        0.710706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29707253     iterations=    18 aa     0.357287        0.509495E-01    0.432642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15863182     iterations=    12 aa    -0.127441       -0.553886        0.839019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34128928     iterations=     8 aa     -1.23427         1.21558         1.23652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23704661     iterations=     6 aa     0.387166        -1.65038        0.746017    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33173280     iterations=    12 aa     0.814689        -2.40340         1.23234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12743133     iterations=    12 aa     0.408696         1.78976         1.60764    
guidesymopt> BEST orientation guidesym value     -21.33173280     for aa     0.7800855059E-01    -2.382506775        0.9837361011     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2908975     RMS=    0.7068720296E-02
guidesymcheck> mean and sd:         0.3620485801        0.3114653434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7629032886        1.7629032886       -3.3776343071
guidesymcheck> mean and sd:         0.3254852475        0.2241061149 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.1046435988        1.3533111326       -2.8195774858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26688 E=    -119.629256125979     steps=  144 RMS= 0.63485E-02 Markov E=    -120.290897477122     t=     1621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26689 E=    -119.072053108418     steps=   76 RMS= 0.73740E-02 Markov E=    -120.290897477122     t=     1621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26690 E=    -120.322464131457     steps=   64 RMS= 0.73850E-02 Markov E=    -120.290897477122     t=     1621.2
guidesymopt> initial guidesym value for identity orientation=    -20.34188999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36331999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28691686     iterations=     8 aa    -0.587203         1.46856         1.04218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67554505     iterations=    19 aa    -0.876866         1.78137       -0.285664    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22470554     iterations=    12 aa      1.02931       -0.774102E-01    -1.43064    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48950058     iterations=    10 aa     0.687085       -0.844760       -0.646612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18686991     iterations=     7 aa     -1.00523        -1.02143        -1.82817    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22470554     iterations=    18 aa     -1.35954        -1.74709        0.230005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59752523     iterations=    15 aa      1.92178        -1.37537        0.271166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55657149     iterations=     9 aa     -1.09349        0.591534        -2.45516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40477284     iterations=     8 aa      1.97400       -0.803850        0.566586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49695881     iterations=    13 aa      1.15427        -1.94765       -0.761108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28691686     iterations=    11 aa     -2.17469        0.344512        -2.01619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40852687     iterations=     8 aa    -0.987482        -1.50510        -1.37058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36331999     iterations=    13 aa      3.10783       -0.259815        0.269840E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22470554     iterations=    20 aa     -2.30318       -0.873231E-01   -0.720090    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22470554     iterations=    15 aa     0.948199        0.214433       -0.887325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55657149     iterations=    15 aa      2.28961        0.416384       -0.721150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29219558     iterations=    10 aa    -0.517631         1.66035        0.559496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65907848     iterations=    13 aa     -2.16138        -2.06981        -1.29233    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22470554     iterations=     6 aa     0.929108        -1.05005        -2.76839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27949441     iterations=    16 aa     0.824889         1.65633       -0.974122    
guidesymopt> BEST orientation guidesym value     -21.22470554     for aa     0.9481989938        0.2144332513       -0.8873245809     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3224641     RMS=    0.7385043180E-02
guidesymcheck> mean and sd:         0.3606906731        0.3004277045 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.3019836503        1.3019836503       -3.6535611447
      38        1.6516640518        1.6516640518       -3.6087421966
guidesymcheck> suggest replacing atom       38 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26691 E=     -119.9793096091 steps=   91 RMS= 0.69525E-02                               t=     1621.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26692 E=     -120.7300085731 steps=  127 RMS= 0.75419E-02                               t=     1621.3
guidesymcheck> mean and sd:         0.3769319823        0.3096187308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.3980751481        2.2778670146       -3.2500728616
guidesymcheck> new minimum improves the energy from     -120.3224641     to     -120.7300086    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26693 E=    -120.062914530668     steps=   96 RMS= 0.72953E-02 Markov E=    -120.730008573055     t=     1621.4
guidesymopt> initial guidesym value for identity orientation=    -20.42920307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48083276    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44122698     iterations=    11 aa    -0.911677         1.05840         2.79745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28868926     iterations=     7 aa    -0.240611        -1.57819        0.221143    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44122698     iterations=    16 aa     -2.36252        0.400406       -0.927663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21551785     iterations=     8 aa     -1.10608         1.19758        0.587170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09832926     iterations=     9 aa    -0.606776        0.846699         1.03356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40658886     iterations=    14 aa      1.97856       -0.747350        0.575452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56901573     iterations=    13 aa     0.370509E-01    -2.61607        -1.19396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64131755     iterations=    12 aa    -0.480347        0.700197       -0.647816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61052579     iterations=    15 aa     -1.50828         1.83366       -0.129670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21627037     iterations=    10 aa      1.82161        0.229817        -1.04951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32915494     iterations=    27 aa     0.888943         1.75895       -0.900413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12156529     iterations=    12 aa      2.73752       -0.381041       -0.439114    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44122698     iterations=    12 aa    -0.882460E-01     1.06204         1.71643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22141487     iterations=     9 aa     0.262099        -2.24797         1.86005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20925556     iterations=    15 aa      2.21817         1.94071        0.172653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73911007     iterations=    14 aa     0.510780       -0.900505       -0.317738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64131755     iterations=     9 aa     0.986830E-01    0.991593        -1.94751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64131755     iterations=     7 aa     0.376994         1.03573        -2.39645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32955016     iterations=    14 aa     -2.00832        0.702242         1.79849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26770823     iterations=     9 aa      2.03319         1.53824        -1.01738    
guidesymopt> BEST orientation guidesym value     -21.44122698     for aa    -0.9116770784         1.058399099         2.797447145     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7300086     RMS=    0.7295272373E-02
guidesymcheck> mean and sd:         0.3361216141        0.2720791326 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3537615633        0.3333551513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7391752107        1.8701441403       -3.6309360008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26694 E=    -121.000159792520     steps=   59 RMS= 0.69368E-02 Markov E=    -120.730008573055     t=     1621.5
guidesymopt> initial guidesym value for identity orientation=    -20.19560781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41810821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22160724     iterations=    11 aa      1.35868         2.50752       -0.474761    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50417149     iterations=    11 aa    -0.222958         2.17635       -0.672217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18242653     iterations=    10 aa     0.252512E-01     1.71762        0.103341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38201305     iterations=    17 aa      2.00023         1.50271        0.995770    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50417149     iterations=    12 aa      1.18193        0.488089E-01     1.68305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41810821     iterations=    16 aa     -2.24988        -1.60381         1.11016    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50417149     iterations=    18 aa      1.24163        0.458327         2.21806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19306451     iterations=    10 aa      1.40680       -0.793802         1.06807    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41810821     iterations=     9 aa     -2.08194         1.13788        0.226783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22752767     iterations=    10 aa      1.33227        -2.46249        -1.24019    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55607447     iterations=    11 aa    -0.921423       -0.980928E-01     1.45095    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55607447     iterations=     9 aa    -0.188524        0.888483        -1.29647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24747021     iterations=    15 aa      1.57176        -2.67145        0.715343E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55607447     iterations=    10 aa      2.35334         1.00499         1.00537    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32759055     iterations=    10 aa     0.328220E-02     1.06673         1.56955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55607447     iterations=    17 aa    -0.284629        0.839606        -1.07736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50417149     iterations=    11 aa     -2.34605       -0.762966         1.30597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05595214     iterations=    11 aa      1.84711        -1.04996        -1.80059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48166555     iterations=     9 aa     0.515670E-01    -1.13933         1.59737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11970994     iterations=    10 aa     -1.13608         1.90763        -1.75696    
guidesymopt> BEST orientation guidesym value     -21.32759055     for aa     0.3282199932E-02     1.066726573         1.569554970     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0001598     RMS=    0.6936835361E-02
guidesymcheck> mean and sd:         0.3428455031        0.2761824749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.1972983324        1.1972983324       -3.9515466293
guidesymcheck> mean and sd:         0.3570742951        0.3228280250 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.3367631971        1.8405629549       -2.5753484795
      38        1.4995860051        1.6316836615       -3.6639477976
guidesymcheck> suggest replacing atom       38 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26695 E=     -120.3528185278 steps=   80 RMS= 0.75238E-02                               t=     1621.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26696 E=     -120.5841899346 steps=   33 RMS= 0.76401E-02                               t=     1621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26697 E=    -120.474689787032     steps=   61 RMS= 0.61420E-02 Markov E=    -121.000159792520     t=     1621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26698 E=    -120.160333680489     steps=   88 RMS= 0.69807E-02 Markov E=    -121.000159792520     t=     1621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26699 E=    -120.999424014232     steps=   59 RMS= 0.64154E-02 Markov E=    -121.000159792520     t=     1621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26700 E=    -120.627063211504     steps=   97 RMS= 0.72932E-02 Markov E=    -120.999424014232     t=     1621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26701 E=    -120.676344923118     steps=  137 RMS= 0.67805E-02 Markov E=    -120.999424014232     t=     1621.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26702 E=    -120.511027819146     steps=   84 RMS= 0.72119E-02 Markov E=    -120.999424014232     t=     1621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26703 E=    -118.128434826211     steps=  138 RMS= 0.57562E-02 Markov E=    -120.999424014232     t=     1621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26704 E=    -119.291304379395     steps=   78 RMS= 0.65950E-02 Markov E=    -120.999424014232     t=     1622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26705 E=    -120.799717518980     steps=   80 RMS= 0.48296E-02 Markov E=    -120.999424014232     t=     1622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26706 E=    -120.162451986315     steps=   66 RMS= 0.68959E-02 Markov E=    -120.999424014232     t=     1622.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26707 E=    -119.632799439771     steps=   79 RMS= 0.78581E-02 Markov E=    -120.999424014232     t=     1622.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26708 E=    -120.998919632205     steps=   61 RMS= 0.66591E-02 Markov E=    -120.999424014232     t=     1622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26709 E=    -120.654575285948     steps=  130 RMS= 0.68568E-02 Markov E=    -120.998919632205     t=     1622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26710 E=    -119.367163285774     steps=   64 RMS= 0.79614E-02 Markov E=    -120.998919632205     t=     1622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26711 E=    -119.413562631636     steps=  121 RMS= 0.54583E-02 Markov E=    -120.998919632205     t=     1622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26712 E=    -120.999492622854     steps=   59 RMS= 0.75380E-02 Markov E=    -120.998919632205     t=     1622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26713 E=    -120.646524158240     steps=   96 RMS= 0.76910E-02 Markov E=    -120.999492622854     t=     1622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26714 E=    -120.994584572073     steps=   68 RMS= 0.65496E-02 Markov E=    -120.999492622854     t=     1622.5
guidesymopt> initial guidesym value for identity orientation=    -20.02679317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25896673    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29160342     iterations=    29 aa      1.53998         1.40599       -0.928521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29160342     iterations=    19 aa     -1.28180       -0.564892        -1.81322    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44104462     iterations=     8 aa      2.14612        0.777575        0.733041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11847237     iterations=     8 aa     0.782449        -1.35129       -0.773899    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47142388     iterations=    10 aa     0.919602        -2.04040         1.12701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34507978     iterations=    12 aa    -0.945155         1.33512        0.315711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45630127     iterations=    15 aa    -0.979796       -0.215104         1.40565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27697766     iterations=    13 aa      1.52355         2.45320       -0.808864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35833661     iterations=     7 aa     0.992100         2.57038        -1.28827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78529658     iterations=    14 aa    -0.902278        -2.78863       -0.661734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16593729     iterations=     8 aa      1.89838        0.848139        -1.81301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42984270     iterations=    11 aa     0.695861         2.31776        -1.28324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16321507     iterations=     7 aa     0.974279         1.93887       -0.173303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13942289     iterations=    17 aa     0.549813        0.162685         2.76176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45630127     iterations=    15 aa    -0.709625        0.581568       -0.263490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96642764     iterations=     9 aa    -0.789764E-01   -0.486779         2.15989    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93324648     iterations=    12 aa     0.328204        0.928681        0.930019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29160342     iterations=     9 aa    -0.372043        -1.12979       -0.375896    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93324648     iterations=    10 aa    -0.158708         1.09549         1.80545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28845598     iterations=     7 aa      2.22717        0.312635        -1.37204    
guidesymopt> BEST orientation guidesym value     -20.93324648     for aa     0.3282040360        0.9286812366        0.9300193886     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9945846     RMS=    0.6549589722E-02
guidesymcheck> mean and sd:         0.4244212913        0.3645257035 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7217719657        1.7217719657       -3.7590194766
guidesymcheck> mean and sd:         0.4447511159        0.4141510742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7748982497        1.8538430801       -3.6403068132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26715 E=    -119.235690191425     steps=  146 RMS= 0.74955E-02 Markov E=    -120.994584572073     t=     1622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26716 E=    -119.607184690675     steps=   80 RMS= 0.72532E-02 Markov E=    -120.994584572073     t=     1622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26717 E=    -119.910307428097     steps=  123 RMS= 0.72441E-02 Markov E=    -120.994584572073     t=     1622.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26718 E=    -120.855095109458     steps=   75 RMS= 0.77260E-02 Markov E=    -120.994584572073     t=     1622.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26719 E=    -120.971879807802     steps=   72 RMS= 0.47787E-02 Markov E=    -120.994584572073     t=     1622.8
guidesymopt> initial guidesym value for identity orientation=    -20.03929898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44491112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45269667     iterations=    34 aa    -0.715826        0.399892       -0.180368    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52412039     iterations=     8 aa     0.597598         1.01555        -2.55270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06659975     iterations=     9 aa     0.699513E-01   -0.275911         2.62334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44073367     iterations=    10 aa    -0.229446         1.13704        -2.12712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23696886     iterations=    13 aa     0.318043E-01    0.136769         1.06781    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21553892     iterations=    17 aa      1.06666       -0.607414        -2.25437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12288276     iterations=     8 aa     -1.74889        0.422602       -0.847740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39758847     iterations=    23 aa    -0.489132E-02     1.66223       -0.585496    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21553892     iterations=     7 aa    -0.923298         1.08251         2.75632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20034314     iterations=    10 aa     0.599906        0.466817         2.76653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45388776     iterations=    10 aa     -2.32339       -0.906882         1.31189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44073367     iterations=    13 aa    -0.319026        -1.34965         2.76523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39758847     iterations=     9 aa    -0.906144         1.36524        0.306975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45269667     iterations=    20 aa    -0.518491        0.676909       -0.947808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13257176     iterations=     5 aa     -2.22689        0.442241        -2.19838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83784243     iterations=    10 aa     0.475148        0.363750        0.924048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87560572     iterations=    14 aa     0.517397        -2.11548        0.212856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23696886     iterations=     9 aa     0.717819E-01    0.114024        0.402117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45269667     iterations=    27 aa      2.36498        0.358526        0.555096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45182348     iterations=    10 aa    -0.438965        -2.31851        -1.09954    
guidesymopt> BEST orientation guidesym value     -21.21553892     for aa      1.066664018       -0.6074136576        -2.254366973     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9718798     RMS=    0.4778737478E-02
guidesymcheck> mean and sd:         0.3625173213        0.2826734298 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3923171021        0.3605510071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6754419162        2.1917955873       -2.6541757821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26720 E=    -120.974043572608     steps=   78 RMS= 0.79631E-02 Markov E=    -120.971879807802     t=     1622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26721 E=    -120.855620729688     steps=   81 RMS= 0.57970E-02 Markov E=    -120.974043572608     t=     1622.9
guidesymopt> initial guidesym value for identity orientation=    -19.98358167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42425000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43752828     iterations=    10 aa     0.293854        -1.00794       -0.803797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17210796     iterations=     9 aa      1.88565         1.27490        -1.46157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29812516     iterations=    12 aa      1.82666        -2.12987        -1.47280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43752828     iterations=    14 aa     -1.05939         1.85096       -0.243086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13690414     iterations=    10 aa     0.102044E-01    -1.92023         2.54563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29812516     iterations=    11 aa     -1.02117        0.954000        -2.65247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36698445     iterations=    14 aa      1.30682        -1.86960       -0.899660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10988008     iterations=    12 aa      1.38810       -0.781998         1.01061    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42425000     iterations=    15 aa      1.96390        -2.01597         1.47666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13907699     iterations=    10 aa      1.27394        -1.28549         1.48106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07182292     iterations=    19 aa    -0.233462         1.40167        -1.77917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18468094     iterations=    10 aa      1.17771        -2.87798        0.232540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06842142     iterations=    11 aa    -0.222008         1.72513        0.315773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14524967     iterations=    14 aa     -2.40816        -1.40003        0.261104    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42425000     iterations=    17 aa     0.920896        -1.23699        -2.92429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14524967     iterations=    10 aa     0.238737       -0.413783        -2.12910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10580731     iterations=    10 aa      1.33891        -1.04526         1.30273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29707057     iterations=    11 aa    -0.436232E-02   -0.604615        -1.60344    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42425000     iterations=    14 aa     0.962941E-01     1.05182         1.36624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03112464     iterations=    10 aa     -2.09764        0.973847       -0.606792    
guidesymopt> BEST orientation guidesym value     -21.42425000     for aa     0.9629409112E-01     1.051821251         1.366236004     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8556207     RMS=    0.5796965391E-02
guidesymcheck> mean and sd:         0.3313394835        0.2752413181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3395567585        1.3395567585       -3.7998191819
guidesymcheck> mean and sd:         0.3659014746        0.3614571558 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      38        1.4975962455        1.7695374888       -3.4129282637
      20        1.5231047010        2.8626614595       -3.7998191819
       2        1.6464716824        2.1063026665       -2.8515880827
guidesymcheck> suggest replacing atom        2 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26722 E=     -120.2974414792 steps=   43 RMS= 0.73856E-02                               t=     1623.0
guidesymcheck> suggest replacing atom       38 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26723 E=     -119.9874901373 steps=   56 RMS= 0.73954E-02                               t=     1623.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26724 E=    -120.246473632503     steps=  131 RMS= 0.79502E-02 Markov E=    -120.855620729688     t=     1623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26725 E=    -119.518321017794     steps=  110 RMS= 0.62743E-02 Markov E=    -120.855620729688     t=     1623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26726 E=    -120.616777280550     steps=   70 RMS= 0.75840E-02 Markov E=    -120.855620729688     t=     1623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26727 E=    -120.567432393488     steps=   82 RMS= 0.66243E-02 Markov E=    -120.855620729688     t=     1623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26728 E=    -120.654616798663     steps=   81 RMS= 0.75686E-02 Markov E=    -120.855620729688     t=     1623.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26729 E=    -120.953080425636     steps=   90 RMS= 0.61221E-02 Markov E=    -120.855620729688     t=     1623.3
guidesymopt> initial guidesym value for identity orientation=    -19.97252711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36979394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13222846     iterations=    15 aa     0.669248E-01    0.904284E-01    0.193790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37027296     iterations=    13 aa     0.936334        0.929437        -2.96054    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86831026     iterations=     7 aa     0.333781         2.92525        0.556005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36979394     iterations=    12 aa      1.06679       -0.622159        -2.26202    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36979394     iterations=    16 aa     0.498350        0.833159        0.567690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24098785     iterations=    12 aa    -0.806638         2.40203        0.879066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37027296     iterations=    16 aa     0.914103        0.934815        -2.93603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14378115     iterations=     7 aa      1.41745       -0.272713       -0.821900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97630576     iterations=    10 aa     -1.50383        0.704960       -0.564899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13527560     iterations=    16 aa     -2.18090         1.43025        0.185913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21810596     iterations=    20 aa    -0.669378       -0.722288        0.172693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13222846     iterations=    17 aa      2.04075        -2.36373        0.174208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13605813     iterations=     7 aa    -0.831601        -1.11588        -1.47047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06479461     iterations=     8 aa     0.160577        -1.76700        -2.72052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12456787     iterations=    13 aa    -0.802522       -0.946760       -0.653416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14378115     iterations=     8 aa     0.942309         1.11257        0.928563    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36979394     iterations=    13 aa    -0.841591        -2.06854        0.514611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24098785     iterations=     7 aa     0.429424       -0.877974         2.02440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97630576     iterations=     8 aa      1.50878       -0.806942E-01    0.247727E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36979394     iterations=    19 aa     0.278405        0.966854         1.04190    
guidesymopt> BEST orientation guidesym value     -21.36979394     for aa     0.3052366726        0.9532729723        0.9879935931     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9530804     RMS=    0.6122138027E-02
guidesymcheck> mean and sd:         0.3265974210        0.2758793758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3307068202        1.3307068202       -3.9900465116
guidesymcheck> mean and sd:         0.3548162001        0.3396133613 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.4175173640        1.6577046396       -3.3340799025
       2        1.5369831200        2.0371715751       -2.6896812299
guidesymcheck> suggest replacing atom        2 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26730 E=     -120.5850948494 steps=   47 RMS= 0.74368E-02                               t=     1623.4
guidesymcheck> suggest replacing atom       38 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26731 E=     -119.8666392723 steps=   46 RMS= 0.59342E-02                               t=     1623.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26732 E=    -119.055130393595     steps=  102 RMS= 0.71494E-02 Markov E=    -120.953080425636     t=     1623.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26733 E=    -119.349816930028     steps=  118 RMS= 0.50387E-02 Markov E=    -120.953080425636     t=     1623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26734 E=    -119.102089042120     steps=  100 RMS= 0.70640E-02 Markov E=    -120.953080425636     t=     1623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26735 E=    -120.453659847041     steps=   69 RMS= 0.65565E-02 Markov E=    -120.953080425636     t=     1623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26736 E=    -120.899510246580     steps=   87 RMS= 0.72134E-02 Markov E=    -120.953080425636     t=     1623.7
guidesymopt> initial guidesym value for identity orientation=    -19.99233840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40041290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84263082     iterations=    14 aa    -0.354985        0.265281       -0.639881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46552788     iterations=    15 aa     -3.11842        -1.10254        -1.27987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25881881     iterations=    12 aa      2.03176        -2.27474        -1.28435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46552788     iterations=    27 aa      1.91029        -1.29338        0.121471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46552788     iterations=    16 aa    -0.930542       -0.111140         1.55708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79051256     iterations=    11 aa    -0.471526        0.870009E-02     1.92764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05043677     iterations=     8 aa      1.35620         1.65940        -1.00057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26141503     iterations=     8 aa    -0.114357         1.55087        0.452636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15318747     iterations=     9 aa     -2.38832        -1.86264       -0.288679E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17727171     iterations=    10 aa     0.637792         2.70230       -0.412628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98770526     iterations=    10 aa      1.51697        0.171548        0.285934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46552788     iterations=    18 aa     0.581053        -2.31396       -0.609384    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93671332     iterations=     9 aa     0.116935         2.44591         1.89503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90690013     iterations=     8 aa    -0.905205         2.12873        0.197778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99177162     iterations=     8 aa      1.26863        0.800794E-01    0.716350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15318747     iterations=    13 aa     -2.67353        -1.43275       -0.575040E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08852550     iterations=    11 aa     -1.73033        0.618555       -0.926910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15318747     iterations=     9 aa    -0.123187        0.123458         3.04581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93671332     iterations=    12 aa    -0.843845E-01    -1.88960         2.44105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16339421     iterations=    16 aa     -1.79636        -2.30899         1.25730    
guidesymopt> BEST orientation guidesym value     -21.40041290     for aa     0.2840844949        0.9675540214         1.024991997     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8995102     RMS=    0.7213438978E-02
guidesymcheck> mean and sd:         0.3240425900        0.2720910083 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3300201668        1.3300201668       -3.9668101228
guidesymcheck> mean and sd:         0.3493223445        0.3305421424 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.3579365932        2.6879567600       -3.9668101228
       2        1.5469433627        2.0165148405       -2.7250630692
guidesymcheck> suggest replacing atom        2 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26737 E=     -120.3695912076 steps=   59 RMS= 0.71131E-02                               t=     1623.8
guidesymcheck> suggest replacing atom       20 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26738 E=     -119.6175936413 steps=   51 RMS= 0.57678E-02                               t=     1623.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26739 E=    -119.210711138380     steps=   71 RMS= 0.73622E-02 Markov E=    -120.899510246580     t=     1623.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26740 E=    -120.289774143163     steps=   66 RMS= 0.53197E-02 Markov E=    -120.899510246580     t=     1623.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26741 E=    -120.792567808308     steps=   72 RMS= 0.71979E-02 Markov E=    -120.899510246580     t=     1623.9
guidesymopt> initial guidesym value for identity orientation=    -19.97212106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18895834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23366259     iterations=    10 aa     0.582835       -0.575080       -0.198862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29504498     iterations=    17 aa    -0.565016        -1.24570        -2.27575    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99852341     iterations=    15 aa     0.273513        0.951900         1.05556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88867285     iterations=    10 aa     0.206725       -0.416189        -2.38973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23366259     iterations=    23 aa     0.411498       -0.728579       -0.722683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44613892     iterations=    18 aa    -0.479661        0.851117       -0.958022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82244743     iterations=    17 aa      1.79901         1.06271        0.256837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16940683     iterations=    12 aa     -1.01069        -1.13296        -1.17370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27897393     iterations=    11 aa     0.593768       -0.686468       -0.739193    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99852341     iterations=    14 aa      1.02586       -0.744933        -2.43197    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99852341     iterations=    13 aa      1.02161       -0.355798E-02    -1.32844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99134895     iterations=    15 aa     0.563249         1.87961         2.04943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95404634     iterations=    15 aa    -0.615629        -1.84511        -2.00031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16940683     iterations=    13 aa      1.82420        0.892838        -1.54320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36116473     iterations=    11 aa      1.29359        0.682617E-01    -1.74516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28509321     iterations=    18 aa     0.815576        -1.28064        0.268740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18895834     iterations=    14 aa    -0.188951E-02    0.137812         1.34303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82244743     iterations=    25 aa    -0.544418         1.46531        -2.65937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82244743     iterations=    22 aa      1.90664        0.834106        0.109417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29504498     iterations=    17 aa     0.251161        -1.08657        -1.14739    
guidesymopt> BEST orientation guidesym value     -20.99852341     for aa     0.2735132483        0.9518996079         1.055556506     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7925678     RMS=    0.7197855006E-02
guidesymcheck> mean and sd:         0.3981326425        0.3681145991 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5523740723        1.5523740723       -2.9220402791
      53        1.8278567912        1.8278567912       -3.7497705720
guidesymcheck> suggest replacing atom       53 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26742 E=     -120.7920327913 steps=   40 RMS= 0.73658E-02                               t=     1624.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26743 E=     -120.1777415745 steps=   87 RMS= 0.64836E-02                               t=     1624.0
guidesymcheck> mean and sd:         0.4153251082        0.4102213871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8475142134        1.9050116370       -3.2804166344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26744 E=    -120.468725997851     steps=   99 RMS= 0.78753E-02 Markov E=    -120.792567808308     t=     1624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26745 E=    -120.967539663436     steps=   75 RMS= 0.70993E-02 Markov E=    -120.792567808308     t=     1624.1
guidesymopt> initial guidesym value for identity orientation=    -20.02958545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36765715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16305466     iterations=     9 aa     0.984712        -1.49180        -2.07507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16305466     iterations=     9 aa     -1.47313       -0.981544        0.389220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14561446     iterations=    26 aa     0.198888        -1.11127        0.105028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20153565     iterations=    11 aa     0.657596E-01    0.946352E-01    0.566822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22258407     iterations=     9 aa     -2.91346       -0.768458        0.575882    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36332360     iterations=    16 aa     0.390443E-01     1.06249         1.48712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10971208     iterations=    13 aa      1.05719         1.32500        -1.11335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42988173     iterations=    18 aa    -0.952095       -0.508571         2.28223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24317774     iterations=    11 aa     0.109197       -0.553820        -1.14843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11232080     iterations=    14 aa     0.743323        -2.08641        -1.57958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34045507     iterations=    23 aa    -0.893067        0.356037       -0.358419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41976165     iterations=    14 aa     0.656533        -1.10700         2.47297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34045507     iterations=    17 aa    -0.869876        0.420948       -0.489848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15670477     iterations=     4 aa     -1.18970         2.01225        0.923161    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36332360     iterations=    15 aa     0.972714        -1.03687        -2.73827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31417772     iterations=    17 aa     -1.09496        -2.25739        -1.32478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86940223     iterations=    11 aa    -0.362809       -0.718356         2.87225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11232080     iterations=     9 aa      1.81337       -0.366675       -0.264192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20153565     iterations=    19 aa     -2.38827        -1.86129       -0.306355E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19296279     iterations=     8 aa     -1.83048       -0.970046        -2.19104    
guidesymopt> BEST orientation guidesym value     -21.36332360     for aa     0.3904433574E-01     1.062492418         1.487119730     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9675397     RMS=    0.7099259180E-02
guidesymcheck> mean and sd:         0.3398507312        0.2768303134 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3655293724        0.3434714633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5529037772        2.0666112363       -2.6779143856
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26746 E=    -119.129299684493     steps=   97 RMS= 0.74485E-02 Markov E=    -120.967539663436     t=     1624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26747 E=    -120.654326357555     steps=  129 RMS= 0.71716E-02 Markov E=    -120.967539663436     t=     1624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26748 E=    -120.095856592593     steps=  128 RMS= 0.67413E-02 Markov E=    -120.967539663436     t=     1624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26749 E=    -120.974399765040     steps=   56 RMS= 0.69211E-02 Markov E=    -120.967539663436     t=     1624.4
guidesymopt> initial guidesym value for identity orientation=    -20.03693633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38176243    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20503255     iterations=    24 aa     -2.21005         2.22644       -0.176647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41145187     iterations=     8 aa    -0.337702       -0.930030        0.896984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45546231     iterations=    10 aa     -2.34241       -0.332699         1.13396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06053584     iterations=    11 aa     -1.51062        0.313022       -0.263143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45546231     iterations=    12 aa     0.253678        -1.02590       -0.815259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15593573     iterations=    11 aa    -0.757675         1.44379        0.134764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38176243     iterations=    15 aa      1.17791        -2.31924         1.30723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98875558     iterations=     8 aa    -0.757446       -0.648451        -1.95622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47686090     iterations=    10 aa    -0.351681        0.783510       -0.764032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47686090     iterations=    14 aa     -1.68350        -2.23826        -1.23891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10160274     iterations=     7 aa     0.487021        -1.13312         2.83271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12974583     iterations=    12 aa      1.51023       -0.110027         2.37925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47686090     iterations=    14 aa    -0.278932        0.825045       -0.943547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15761158     iterations=     9 aa     0.918516         1.12964        0.962586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47686090     iterations=     9 aa    -0.955933       -0.341082         2.01946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24862720     iterations=     9 aa    -0.674231E-01   -0.613102        -1.75088    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38176243     iterations=    19 aa     -2.33473        0.397994       -0.955848    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38176243     iterations=    15 aa    -0.246307        -2.29756        0.810259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20503255     iterations=     7 aa    -0.627649E-01    0.132485         2.45143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98875558     iterations=    10 aa     0.171035E-01   -0.835848       -0.312985    
guidesymopt> BEST orientation guidesym value     -21.38176243     for aa    -0.2463068891        -2.297563227        0.8102585436     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9743998     RMS=    0.6921105904E-02
guidesymcheck> mean and sd:         0.3625759511        0.3450474049 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.4726867034        1.4726867034       -3.5226084023
       2        1.4741889925        1.4741889925       -2.6805458359
guidesymcheck> suggest replacing atom        2 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26750 E=     -120.5849814123 steps=   42 RMS= 0.57386E-02                               t=     1624.5
guidesymcheck> suggest replacing atom       38 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26751 E=     -119.8656399312 steps=   72 RMS= 0.77607E-02                               t=     1624.5
guidesymcheck> mean and sd:         0.3406761724        0.2843158058 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.2571600724        2.6069161448       -3.8569901871
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26752 E=    -119.552583651153     steps=   75 RMS= 0.73381E-02 Markov E=    -120.974399765040     t=     1624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26753 E=    -120.973908992168     steps=   63 RMS= 0.76869E-02 Markov E=    -120.974399765040     t=     1624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26754 E=    -120.382500119230     steps=   55 RMS= 0.69201E-02 Markov E=    -120.973908992168     t=     1624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26755 E=    -120.120198749907     steps=   93 RMS= 0.73987E-02 Markov E=    -120.973908992168     t=     1624.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26756 E=    -120.696440857836     steps=   69 RMS= 0.71838E-02 Markov E=    -120.973908992168     t=     1624.7
guidesymopt> initial guidesym value for identity orientation=    -19.94962766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42019889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27259667     iterations=     9 aa    -0.157031        -2.31711        0.847052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45187052     iterations=     9 aa     -2.02661        0.766506        0.578393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32108665     iterations=    13 aa     -1.12795         2.03937       -0.678431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11798009     iterations=    13 aa     0.100671       -0.593664        -1.21194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39239701     iterations=     8 aa     -1.78097        -1.02627        -2.13209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57604799     iterations=     8 aa    -0.949730       -0.497003         2.29635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02089881     iterations=     8 aa     0.687088         1.97769        -1.91813    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27259667     iterations=    13 aa     0.175794        -2.37312        0.983580    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27259667     iterations=     9 aa      1.05551       -0.645906E-01    -1.44014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11798009     iterations=     8 aa     0.378843         2.70775       -0.636068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98113378     iterations=    10 aa      1.17515        -2.85303       -0.320971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44792859     iterations=     6 aa    -0.862892       -0.799757         2.07941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11798009     iterations=     8 aa     -2.42083        0.964721        0.294453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12621110     iterations=    12 aa    -0.524193        -1.85005         1.37677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44792859     iterations=    12 aa    -0.174905         1.10997        -1.85525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47669055     iterations=     8 aa    -0.271410         2.17792       -0.863443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47669055     iterations=    15 aa     0.405840        -1.03132       -0.853982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57604799     iterations=    22 aa     0.427053        0.977708        -2.27685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42019889     iterations=    13 aa     0.460876       -0.953487         2.04808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97616336     iterations=     8 aa     0.371614        0.187140         2.10676    
guidesymopt> BEST orientation guidesym value     -21.27259667     for aa     0.1757941622        -2.373119317        0.9835803569     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6964409     RMS=    0.7183780879E-02
guidesymcheck> mean and sd:         0.3902760642        0.3857865866 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3732961999        0.3414847410 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26757 E=    -120.566436675300     steps=   85 RMS= 0.78747E-02 Markov E=    -120.696440857836     t=     1624.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26758 E=    -119.883085181600     steps=   80 RMS= 0.79767E-02 Markov E=    -120.696440857836     t=     1624.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26759 E=    -120.697355874981     steps=   53 RMS= 0.62117E-02 Markov E=    -120.696440857836     t=     1624.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26760 E=    -119.310040684948     steps=  142 RMS= 0.73205E-02 Markov E=    -120.697355874981     t=     1625.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26761 E=    -120.301854734237     steps=   82 RMS= 0.71196E-02 Markov E=    -120.697355874981     t=     1625.0
guidesymopt> initial guidesym value for identity orientation=    -20.31750099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29104978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29104978     iterations=    10 aa      1.07085        -2.34850         1.24618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38005489     iterations=     8 aa    -0.947048         1.55647        0.503788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36164162     iterations=     8 aa      1.55225        0.390729       -0.129855E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51772391     iterations=     9 aa      1.24048        0.462721         1.63078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74528396     iterations=    24 aa      2.47879        0.301367        0.861699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83415113     iterations=    11 aa    -0.642716         1.17281         1.82477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72636957     iterations=     8 aa      2.31929       -0.867121        -1.13270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38005489     iterations=    13 aa      1.48515       -0.534601         1.69584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37449221     iterations=    11 aa     0.833823         1.28332         1.44710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26807867     iterations=    10 aa     -1.47829       -0.390657        -2.49718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72636957     iterations=    14 aa     -1.00999       -0.934513E-01    -1.19269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65419091     iterations=    12 aa     -1.28129         1.08538        0.754675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47780354     iterations=    16 aa     -2.97969        -1.51687       -0.124369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59457768     iterations=    11 aa     0.511029        0.840737E-01     2.58643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24955975     iterations=     9 aa     -1.06683         1.82215        -1.16189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59457768     iterations=     9 aa     0.284132       -0.270625        0.770240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61495628     iterations=     8 aa     -2.19569        0.325680        0.826893    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75968140     iterations=    12 aa    -0.728464       -0.973444         2.29157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65419091     iterations=    14 aa      1.49004       -0.695902         1.19612    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29104978     iterations=     8 aa     0.742247        0.575015       -0.142946    
guidesymopt> BEST orientation guidesym value     -21.29104978     for aa      1.070850345        -2.348495413         1.246183540     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3018547     RMS=    0.7119580168E-02
guidesymcheck> mean and sd:         0.4075435929        0.3461265366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6493925694        1.6493925694       -2.8787942950
guidesymcheck> mean and sd:         0.3898268756        0.2927972637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26762 E=    -119.560597147162     steps=   89 RMS= 0.79859E-02 Markov E=    -120.301854734237     t=     1625.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26763 E=    -119.755077748942     steps=   94 RMS= 0.75804E-02 Markov E=    -120.301854734237     t=     1625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26764 E=    -119.289868890368     steps=  176 RMS= 0.75297E-02 Markov E=    -120.301854734237     t=     1625.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26765 E=    -120.301984926305     steps=   77 RMS= 0.56313E-02 Markov E=    -120.301854734237     t=     1625.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26766 E=    -118.688100854542     steps=   97 RMS= 0.75019E-02 Markov E=    -120.301984926305     t=     1625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26767 E=    -118.906298802044     steps=   83 RMS= 0.58622E-02 Markov E=    -120.301984926305     t=     1625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26768 E=    -119.598309945010     steps=   79 RMS= 0.50393E-02 Markov E=    -120.301984926305     t=     1625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26769 E=    -120.024454410645     steps=   90 RMS= 0.79566E-02 Markov E=    -120.301984926305     t=     1625.5
guidesymopt> initial guidesym value for identity orientation=    -20.37695523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55368807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54869880     iterations=    24 aa     -2.59212        0.591595         1.54035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09838362     iterations=    12 aa     -2.31817        0.136621        -1.24908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98456821     iterations=    11 aa     -2.03412       -0.179559         1.84298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71160747     iterations=    14 aa      2.18783        0.515280        0.479072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53450210     iterations=    21 aa    -0.900174E-02    0.199543         1.25691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98456821     iterations=    10 aa      1.88668        0.114945         1.90999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51408870     iterations=    12 aa     0.884700        -2.68595        0.224937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21827940     iterations=     8 aa     -1.26005         2.14277        0.394598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71160747     iterations=    30 aa    -0.583937E-01     1.24614        -2.38944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23735404     iterations=     9 aa    -0.702603         1.10353         1.04945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53450210     iterations=    15 aa     0.231909       -0.379916E-01    -2.28761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48085467     iterations=     8 aa     0.627865       -0.972329       -0.479544E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98456821     iterations=     7 aa     0.439223        -1.44626       -0.129144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71160747     iterations=    17 aa    -0.875499       -0.530864         1.37798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22464033     iterations=     7 aa     -2.37453        0.903925       -0.509126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34719476     iterations=    15 aa      1.27016       -0.948231        -1.58644    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09838362     iterations=    16 aa      2.44961        -1.26032         1.68144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83637817     iterations=     9 aa    -0.943553       -0.318335        -1.05102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71160747     iterations=     9 aa      1.76016         1.65813         1.00142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51408870     iterations=    11 aa     0.253478        0.263037        -1.20433    
guidesymopt> BEST orientation guidesym value     -21.09838362     for aa      2.449605843        -1.260320879         1.681435464     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0244544     RMS=    0.7956598628E-02
guidesymcheck> mean and sd:         0.4592907816        0.4188987613 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.9212699969        1.9212699969       -3.4444368508
      24        1.9934550916        1.9934550916       -2.9887117395
guidesymcheck> suggest replacing atom       24 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26770 E=     -119.5298923183 steps=   65 RMS= 0.61128E-02                               t=     1625.6
guidesymcheck> suggest replacing atom       21 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26771 E=     -119.6119475889 steps=  118 RMS= 0.58563E-02                               t=     1625.7
guidesymcheck> mean and sd:         0.4578126165        0.4214088454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.3160757270        4.3095308185       -2.9949257607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26772 E=    -118.940616507299     steps=  139 RMS= 0.67880E-02 Markov E=    -120.024454410645     t=     1625.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26773 E=    -119.895805375170     steps=   93 RMS= 0.76233E-02 Markov E=    -120.024454410645     t=     1625.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26774 E=    -119.416897472306     steps=  120 RMS= 0.72223E-02 Markov E=    -120.024454410645     t=     1625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26775 E=    -119.426996226121     steps=   86 RMS= 0.64051E-02 Markov E=    -120.024454410645     t=     1625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26776 E=    -119.222833112223     steps=   78 RMS= 0.77163E-02 Markov E=    -120.024454410645     t=     1625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26777 E=    -120.122634434862     steps=  174 RMS= 0.67990E-02 Markov E=    -120.024454410645     t=     1626.0
guidesymopt> initial guidesym value for identity orientation=    -20.12678058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47112441    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49550612     iterations=     7 aa     -1.03481        0.221034        -1.53355    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52951943     iterations=    10 aa    -0.505062        -2.34453        -1.45330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15235584     iterations=    14 aa      1.90892       -0.332926         2.31160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47112441     iterations=    11 aa      1.00275         1.11042        -2.52318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27315860     iterations=    12 aa      1.85422        0.939731        0.882365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03630880     iterations=    18 aa     0.482400E-01   -0.440685        -2.60639    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52951943     iterations=    18 aa    -0.594002         1.02240       -0.912807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52103147     iterations=    10 aa      2.11077        0.760293        -2.10899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47112441     iterations=     9 aa     0.150708E-02     1.15258        -1.28630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28657051     iterations=     9 aa    -0.618119        -1.81273       -0.206761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49550612     iterations=    16 aa     0.365211         2.30909        0.848791    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05235762     iterations=    16 aa     -2.05727       -0.717473       -0.587105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23344656     iterations=    11 aa    -0.694712         2.48567        0.764464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02236040     iterations=     9 aa      1.05614        0.513428        0.503314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06552593     iterations=    12 aa      1.31047       -0.783782        0.381609E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17848789     iterations=    12 aa     -1.84991        0.554686       -0.589854E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30554919     iterations=    11 aa     0.994738        0.117339         1.10632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52951943     iterations=    14 aa     -1.18362       -0.592993         1.73983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44178184     iterations=     7 aa    -0.132387E-01   -0.250966         2.23161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43107731     iterations=    10 aa    -0.264882         2.42966       -0.647805    
guidesymopt> BEST orientation guidesym value     -21.05235762     for aa     -2.057270358       -0.7174731349       -0.5871053097     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1226344     RMS=    0.6798959090E-02
guidesymcheck> mean and sd:         0.3999458346        0.2926694313 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3936870402        0.3042578439 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4121882448        1.6561219395       -3.3221485241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26778 E=    -119.515679259046     steps=  111 RMS= 0.66152E-02 Markov E=    -120.122634434862     t=     1626.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26779 E=    -118.755706573246     steps=   99 RMS= 0.47605E-02 Markov E=    -120.122634434862     t=     1626.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26780 E=    -119.698206212219     steps=   96 RMS= 0.63194E-02 Markov E=    -120.122634434862     t=     1626.3
guidesymopt> initial guidesym value for identity orientation=    -20.05258770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40892252    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55596794     iterations=     6 aa      2.34713       -0.805882        -1.05843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36703173     iterations=    12 aa     0.582860        -2.09274        -1.35420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40892252     iterations=     8 aa     0.695957        -2.93467       -0.213545    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49588341     iterations=     9 aa     -2.27370        0.317976        0.474874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12630264     iterations=    11 aa    -0.242348        -1.92675         1.23450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84305476     iterations=     8 aa     0.598800       -0.193804        -1.34761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49588341     iterations=    15 aa    -0.928452         2.13089       -0.601001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44456311     iterations=    17 aa    -0.633325       -0.919484        -2.69754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36703173     iterations=    10 aa     -1.16585       -0.711802         1.35665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11033231     iterations=    12 aa    -0.551012        0.270969E-01    -3.00484    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96218085     iterations=     9 aa    -0.584333        -2.07559        0.518006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35435830     iterations=    12 aa     0.729640         1.63408        -1.01401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35435830     iterations=     6 aa     0.405031        -1.40270        0.251280E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34763509     iterations=     9 aa     0.977392       -0.764257       -0.818809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55596794     iterations=     6 aa      2.09645        -1.68216        -1.30186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55596794     iterations=    11 aa     0.139758        -1.05976         1.80886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49588341     iterations=     9 aa     0.914977       -0.111234        0.868360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55596794     iterations=    12 aa    -0.555248       -0.734142        0.380840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34763509     iterations=     6 aa     0.726559E-01     2.44844        -1.65361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29049620     iterations=     9 aa     0.818200         1.61490        -2.54361    
guidesymopt> BEST orientation guidesym value     -20.96218085     for aa    -0.5843327782        -2.075586004        0.5180063202     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6982062     RMS=    0.6319354152E-02
guidesymcheck> mean and sd:         0.3868748344        0.2739141908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3791336847        1.3791336847       -3.9992512711
guidesymcheck> mean and sd:         0.4032052224        0.2856215294 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.2940741369        1.8304929870       -3.5654168151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26781 E=    -119.226890535011     steps=  114 RMS= 0.63885E-02 Markov E=    -119.698206212219     t=     1626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26782 E=    -119.335679502084     steps=   96 RMS= 0.64816E-02 Markov E=    -119.698206212219     t=     1626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26783 E=    -118.834548800182     steps=  101 RMS= 0.72892E-02 Markov E=    -119.698206212219     t=     1626.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26784 E=    -120.224392592120     steps=  100 RMS= 0.55139E-02 Markov E=    -119.698206212219     t=     1626.5
guidesymopt> initial guidesym value for identity orientation=    -20.08604815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39798404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28913561     iterations=    11 aa    -0.518897        0.519588        0.282494E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98040080     iterations=     8 aa      2.19455         1.23845        0.363682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18845871     iterations=    10 aa      1.98747        0.612042        -1.68658    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45204967     iterations=    28 aa    -0.973306        0.676376        -2.26818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26870434     iterations=     9 aa      1.17968        0.393536         2.42087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30539970     iterations=     7 aa     -1.39518       -0.685373        0.812851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38000267     iterations=    15 aa    -0.457048         1.23028        -1.31373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39798404     iterations=    14 aa     0.763713E-01    0.130295        -1.90015    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51782875     iterations=    23 aa     0.984593        0.278936         1.67659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05368635     iterations=    13 aa     0.431051       -0.175350E-01   -0.649210    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55381030     iterations=    12 aa    -0.608540        0.821329       -0.245803    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55381030     iterations=    25 aa      2.23936         1.14958         1.34482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51782875     iterations=    16 aa    -0.133352         2.41960       -0.901482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33303373     iterations=    13 aa      1.01689         1.35881         1.16402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42865062     iterations=    10 aa     -1.04582        -1.28820        -1.49168    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94982530     iterations=    17 aa     -2.32191        0.586499        -1.37968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45440586     iterations=    12 aa     -1.51074         2.23685         1.19418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37867687     iterations=    14 aa      1.54399         2.49368        0.197609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51782875     iterations=    11 aa     0.913113       -0.158318        0.854499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48143542     iterations=    10 aa    -0.366311        -1.88412         2.58131    
guidesymopt> BEST orientation guidesym value     -20.94982530     for aa     -2.321907816        0.5864985853        -1.379678324     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2243926     RMS=    0.5513858348E-02
guidesymcheck> mean and sd:         0.4132165807        0.3167211741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3830243140        0.2610900020 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26785 E=    -119.415554998283     steps=   74 RMS= 0.70554E-02 Markov E=    -120.224392592120     t=     1626.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26786 E=    -118.786565991904     steps=  126 RMS= 0.76818E-02 Markov E=    -120.224392592120     t=     1626.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26787 E=    -119.937592942749     steps=  100 RMS= 0.76572E-02 Markov E=    -120.224392592120     t=     1626.7
guidesymopt> initial guidesym value for identity orientation=    -19.87048654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78866729    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61404070     iterations=    12 aa     -1.16063         1.98681       -0.434505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21499629     iterations=     7 aa    -0.586941        -2.65747       -0.618302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87891070     iterations=    12 aa    -0.402252       -0.723229         1.82561    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78866729     iterations=    17 aa     0.265985       -0.965112         1.96146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78866729     iterations=     7 aa      2.29861        0.579577       -0.540372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61404070     iterations=    11 aa     0.685295       -0.550146       -0.896150E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96554501     iterations=     9 aa      1.48594         2.00694         1.81595    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78866729     iterations=    10 aa      2.20524        0.807048       -0.439836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61404070     iterations=     8 aa     0.941403        0.300326E-01     1.22970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52692532     iterations=    12 aa      2.07573       -0.685367        0.562230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02910936     iterations=    14 aa     -1.94217        -2.51463        0.476854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25113666     iterations=    12 aa      1.98067        0.592496        -1.66805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21499629     iterations=     8 aa     0.596390        0.579299        -2.84590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07513917     iterations=    10 aa    -0.878957       -0.549324        0.726457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02910936     iterations=    15 aa     0.154541       -0.265782       -0.298809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09142917     iterations=    12 aa     -1.85421       -0.996790        0.199162    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81570013     iterations=    13 aa    -0.483459         1.18448         1.95572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52692532     iterations=    11 aa     -1.16659       -0.288848         1.88249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98235497     iterations=     7 aa    -0.596634        -1.68862        0.933709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05178587     iterations=    10 aa      1.74268         2.39576        0.136728    
guidesymopt> BEST orientation guidesym value     -20.81570013     for aa    -0.4834590313         1.184484607         1.955723099     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9375929     RMS=    0.7657227560E-02
guidesymcheck> mean and sd:         0.4068492048        0.2717644104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3148126099        1.3148126099       -3.6105516765
guidesymcheck> mean and sd:         0.4185743433        0.2996896920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5714244494        2.0020269265       -3.9281205193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26788 E=    -120.153119687978     steps=  236 RMS= 0.68741E-02 Markov E=    -119.937592942749     t=     1626.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.62729781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67457823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21560101     iterations=    15 aa    -0.107569E-01   -0.951685        -1.57985    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67457823     iterations=     6 aa     -1.11637         1.11908         2.81388    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87953511     iterations=     7 aa      1.57255        -1.89813        -1.86507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09872406     iterations=     8 aa     0.796558         2.22837       -0.835026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10994291     iterations=     9 aa    -0.105745        -2.38806       -0.569849    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67457823     iterations=     6 aa     -1.37375        -1.61857        0.156873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83780745     iterations=     9 aa     -1.37843        0.124851E-01   -0.253157    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67457823     iterations=    15 aa     -2.10371       -0.542551       -0.565639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09872406     iterations=    11 aa     0.808648       -0.523313         1.01040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76171193     iterations=    13 aa     0.914490        -1.73764       -0.924666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21560101     iterations=    28 aa     0.663674         2.47765        -1.02961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94740102     iterations=     9 aa     0.344785         1.78754         1.74021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10994291     iterations=    17 aa     -1.04392       -0.221689         2.31599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00635474     iterations=    12 aa     -2.86629        0.842860       -0.372218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83346777     iterations=     7 aa    -0.903757        0.139642        -2.49823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99539824     iterations=     9 aa     -1.15338        0.410354       -0.521712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24531465     iterations=     7 aa    -0.691254        0.838238        0.471576E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95970279     iterations=     8 aa     -1.40785       -0.896029         1.12953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32236684     iterations=    12 aa     -1.90402         2.17081         1.36912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87953511     iterations=     9 aa      1.97782       -0.453999        -1.18013    
guidesymopt> BEST orientation guidesym value     -20.67457823     for aa     -2.248260042        0.2147623567E-01   -0.8547916097     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1531197     RMS=    0.6874076494E-02
guidesymcheck> mean and sd:         0.4185933022        0.3692144185 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.6631489762        1.6631489762       -3.0663891440
      50        1.9790246892        1.9790246892       -3.3409395825
guidesymcheck> suggest replacing atom       50 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26789 E=     -119.3424639320 steps=   86 RMS= 0.78396E-02                               t=     1627.0
guidesymcheck> suggest replacing atom       20 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26790 E=     -119.5689534806 steps=   50 RMS= 0.78890E-02                               t=     1627.0
guidesymcheck> mean and sd:         0.3918753448        0.2934409488 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26791 E=    -119.064702957817     steps=   86 RMS= 0.74861E-02 Markov E=    -120.153119687978     t=     1627.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26792 E=    -119.978129514557     steps=   72 RMS= 0.79776E-02 Markov E=    -120.153119687978     t=     1627.1
guidesymopt> initial guidesym value for identity orientation=    -19.87902819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39958001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14334524     iterations=     9 aa    -0.682227         2.81808       -0.605291E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19236013     iterations=    10 aa    -0.339084         1.32954        -1.46408    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44703262     iterations=    16 aa     0.332928        -1.02495         2.20975    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14334524     iterations=    12 aa     0.330385        0.557047E-01     2.64243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96749760     iterations=     8 aa    -0.567783        0.358202       -0.483881E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05637346     iterations=    13 aa      1.54710        -2.66282        0.934544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38192730     iterations=     9 aa     0.982314        0.460113         2.15765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38192730     iterations=    12 aa     0.951922        0.350833E-01     1.42942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04488551     iterations=    15 aa      1.32231       -0.126310        0.533383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00601298     iterations=     9 aa    -0.336914E-01   -0.264103         1.98856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86097750     iterations=     8 aa      1.50881       -0.559679       -0.438837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39958001     iterations=    17 aa     0.354372         1.21282        -1.73277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15669527     iterations=    13 aa    -0.993076       -0.287352         2.26987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00601298     iterations=     7 aa      2.61394         1.29550        0.503829E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04488551     iterations=    14 aa     -1.31525         1.32283       -0.530735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15752169     iterations=    10 aa     0.809604       -0.580734        0.712919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14334524     iterations=    12 aa     -3.02832       -0.379813        0.360854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14334524     iterations=    14 aa    -0.169523         2.90391       -0.122674    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04488551     iterations=     8 aa     -1.67788        0.736112       -0.684902E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15752169     iterations=    14 aa    -0.298994        -1.04621        -1.52994    
guidesymopt> BEST orientation guidesym value     -20.44703262     for aa     0.3329275417        -1.024945925         2.209750226     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9781295     RMS=    0.7977639044E-02
guidesymcheck> mean and sd:         0.4819413560        0.3062388000 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4671385664        0.2972658509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26793 E=    -119.499339073839     steps=  201 RMS= 0.68550E-02 Markov E=    -119.978129514557     t=     1627.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26794 E=    -120.055080489270     steps=   76 RMS= 0.76551E-02 Markov E=    -119.978129514557     t=     1627.3
guidesymopt> initial guidesym value for identity orientation=    -19.92388936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53323833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98046203     iterations=    11 aa     0.766603E-01    0.608083        -2.44932    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91434577     iterations=     5 aa     0.959586        -2.25374         1.33327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53323833     iterations=    17 aa    -0.545759        0.960556       -0.316083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07521094     iterations=    11 aa     0.535683       -0.486184        -2.23581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98046203     iterations=    19 aa     0.357991E-01    0.594290        -2.32327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94832851     iterations=     8 aa     0.123843       -0.253253       -0.151179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53323833     iterations=    18 aa     -1.22093        0.626815E-01     1.46758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13156964     iterations=    11 aa    -0.310899       -0.510635        0.811055    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79861922     iterations=    13 aa    -0.831398       -0.240189        0.794940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89823607     iterations=     8 aa      1.23222        0.944599        -1.31187    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91434577     iterations=    10 aa     0.148280         1.12127         1.22426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53429147     iterations=     9 aa     0.552550        -1.03776         2.52092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23255604     iterations=     7 aa     0.891124       -0.137045         1.03529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23255604     iterations=    10 aa     0.358660         2.48628       -0.972549    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91434577     iterations=    10 aa     -1.86835       -0.973867       -0.336877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21689174     iterations=     9 aa    -0.265926        -1.20368        -2.66905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13156964     iterations=    15 aa      2.60708       -0.704067       -0.617091    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91434577     iterations=    19 aa      1.15853       -0.298572E-01    -1.41034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91006004     iterations=     8 aa      1.61209       -0.165012E-01    0.199388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96561417     iterations=    11 aa     0.699098        -1.20280        0.452566    
guidesymopt> BEST orientation guidesym value     -20.91434577     for aa     0.1482795523         1.121271121         1.224255707     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0550805     RMS=    0.7655074148E-02
guidesymcheck> mean and sd:         0.3776298266        0.2870310486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3348485518        1.3348485518       -3.8910328739
guidesymcheck> mean and sd:         0.3964465315        0.3187208971 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26795 E=    -120.359787367038     steps=  126 RMS= 0.75984E-02 Markov E=    -120.055080489270     t=     1627.4
guidesymopt> initial guidesym value for identity orientation=    -19.76344519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54966360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24083880     iterations=     9 aa     0.658478E-01     2.29983       -0.618282    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98686046     iterations=    22 aa     0.728764        0.692076       -0.366238E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33347210     iterations=    12 aa    -0.128280       -0.863849         1.22411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94263976     iterations=    20 aa     -1.96780         2.04046        0.106814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27635485     iterations=    12 aa    -0.911435         2.11884       -0.621168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33347210     iterations=    10 aa      2.20231        0.851160       -0.401009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33347210     iterations=     9 aa    -0.365454         2.49512        0.882226    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98686046     iterations=    12 aa     0.967773        0.361818       -0.769801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82765446     iterations=     8 aa      1.97083       -0.206470       -0.974624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14729800     iterations=    13 aa     -1.94427         2.10278         1.48687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07497392     iterations=    10 aa     -1.37445        0.491250       -0.331445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54966360     iterations=    13 aa      2.11322       -0.407081        0.755347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80936207     iterations=    11 aa     -1.75903       -0.713729        -2.41432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33347210     iterations=     9 aa    -0.539977       -0.612464        0.142468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94263976     iterations=    16 aa      1.85469         2.35093       -0.440845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06990197     iterations=    10 aa    -0.363046         1.46741       -0.370253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80346078     iterations=    10 aa     0.822052         2.45549       -0.429340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91149150     iterations=     9 aa      1.45962        -1.69387        0.614088    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98686046     iterations=    18 aa    -0.418096         1.16336         2.04046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54966360     iterations=    12 aa     -1.06441        0.355006        0.885605    
guidesymopt> BEST orientation guidesym value     -20.98686046     for aa     0.7287637723        0.6920760393       -0.3662377557E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3597874     RMS=    0.7598442421E-02
guidesymcheck> mean and sd:         0.3713272494        0.3159796129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6105369273        1.6105369273       -3.9851077706
guidesymcheck> mean and sd:         0.4074446935        0.4113567687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.3368628894        3.9473998167       -3.9851077706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26796 E=    -120.479738125297     steps=  237 RMS= 0.50093E-02 Markov E=    -120.359787367038     t=     1627.5
guidesymopt> initial guidesym value for identity orientation=    -19.93501787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33832344    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34826160     iterations=    19 aa     -2.32402        0.498199        0.620099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94558932     iterations=     9 aa     0.581204        -1.27281        -1.76533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30298099     iterations=    14 aa     -1.08074        0.420264        0.834074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08684348     iterations=    12 aa     -1.31706         1.06280         1.89926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33832344     iterations=    17 aa     0.447284        -1.46275         1.95573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12732321     iterations=     7 aa     -1.20291       -0.424194       -0.738170E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07013842     iterations=    13 aa      1.51234       -0.530480        -1.34128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10078932     iterations=    10 aa      1.97527        -1.45871        -1.95581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33832344     iterations=    12 aa    -0.140979        -1.35045         1.30457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12725799     iterations=    11 aa    -0.751702         1.68182       -0.879828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04368780     iterations=    15 aa     -2.60908         1.74290       -0.146886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07013842     iterations=     8 aa     0.396727         1.54723         1.31958    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74742768     iterations=     9 aa     0.751537        0.536145       -0.414616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51233554     iterations=    14 aa      1.87792         1.31035       -0.518776E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51233554     iterations=    13 aa      2.34006       -0.996558        -1.00817    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74742768     iterations=    11 aa     -2.42010        0.273262       -0.980262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14390683     iterations=     8 aa    -0.669813        0.244525         3.06061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33832344     iterations=     7 aa      1.47222        -2.23528        -1.90567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15212781     iterations=     7 aa    -0.355499         2.13464        0.876674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12732321     iterations=    10 aa      1.12135         1.58718        0.781474    
guidesymopt> BEST orientation guidesym value     -20.74742768     for aa     0.7515370767        0.5361454808       -0.4146164296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4797381     RMS=    0.5009321494E-02
guidesymcheck> mean and sd:         0.4421747833        0.3867665944 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.3816451050        2.3816451050       -3.7458469176
guidesymcheck> mean and sd:         0.4370119392        0.4084109782 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.6527985909        2.6607266138       -3.3844010353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26797 E=    -119.388775420604     steps=  143 RMS= 0.61649E-02 Markov E=    -120.479738125297     t=     1627.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26798 E=    -120.655172130887     steps=   95 RMS= 0.64757E-02 Markov E=    -120.479738125297     t=     1627.7
guidesymopt> initial guidesym value for identity orientation=    -19.90386704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60348353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10221370     iterations=    15 aa    -0.816793E-01   -0.397512        -1.39263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98609585     iterations=    13 aa     0.153913        0.915275         2.05013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10221370     iterations=    21 aa     -2.38702        -2.08170        0.584432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23334547     iterations=     8 aa    -0.647465        0.213576         3.07441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32021980     iterations=     9 aa     -1.28833       -0.212027       -0.771517    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61048406     iterations=    11 aa      1.17157        -2.32715         1.15611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24832918     iterations=    22 aa    -0.803824        0.360701        0.862164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88967122     iterations=    11 aa    -0.243390        0.302512        -1.15250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88967122     iterations=     7 aa     0.977104        -2.71743       -0.424712    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60348353     iterations=    21 aa    -0.492817       -0.657052        0.532648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49788583     iterations=     9 aa      1.38896         2.34931        -1.18022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60348353     iterations=    18 aa     0.797672       -0.983452         2.94788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49788583     iterations=    14 aa    -0.945870         2.14703       -0.415984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94925186     iterations=     8 aa     -1.82426        0.220932        -2.26642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24832918     iterations=    14 aa      2.30113       -0.595642        0.634052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60348353     iterations=    13 aa      1.79890         1.48247        0.441260E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34466899     iterations=    11 aa    -0.368895         2.21782       -0.405080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19255912     iterations=    10 aa     0.603903         2.23619         1.95288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32116145     iterations=    19 aa     -2.15438        0.473674         1.01231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49788583     iterations=    18 aa     0.883454         2.46377        -1.06627    
guidesymopt> BEST orientation guidesym value     -20.61048406     for aa      1.171572862        -2.327146768         1.156112428     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6551721     RMS=    0.6475662036E-02
guidesymcheck> mean and sd:         0.4536838346        0.4007030111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.5992339630        2.5992339630       -3.4249674843
guidesymcheck> mean and sd:         0.4817515400        0.4252650064 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.7960533018        2.5806686339       -3.6804030742
      20        2.4670078412        2.4718368564       -3.4042803516
guidesymcheck> suggest replacing atom       20 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26799 E=     -120.1620542256 steps=  107 RMS= 0.74181E-02                               t=     1627.8
guidesymcheck> suggest replacing atom       24 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26800 E=     -120.6435862708 steps=   53 RMS= 0.71120E-02                               t=     1627.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26801 E=    -120.577751160081     steps=  135 RMS= 0.60104E-02 Markov E=    -120.655172130887     t=     1627.9
guidesymopt> initial guidesym value for identity orientation=    -20.20367238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99507453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26920596     iterations=     9 aa    -0.987066        -2.07540         1.14523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17109597     iterations=    14 aa    -0.697440       -0.895399         1.43618    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99507453     iterations=    27 aa     0.530093        -2.38019        0.947512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22614714     iterations=    13 aa     0.152202       -0.259921        0.168670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76792328     iterations=    20 aa     0.887859       -0.511101E-01     1.30491    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99507453     iterations=    14 aa     0.982558        0.100692        -1.39965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37323787     iterations=    10 aa     0.201703        -1.16682         1.48422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65933834     iterations=    20 aa    -0.909347        0.508489        -2.19937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54400860     iterations=    20 aa     -1.03822       -0.729594         2.84035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76792328     iterations=    14 aa     0.461917       -0.689126       -0.429964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14927907     iterations=    13 aa     -2.28206        -1.77778       -0.367925    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99507453     iterations=     8 aa     0.850697        0.375399       -0.822321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61068067     iterations=    15 aa     -1.25189         1.84541       -0.413026E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14927907     iterations=    10 aa     -2.85389       -0.869500       -0.476198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34291119     iterations=    12 aa     -1.70745        0.350624       -0.460940    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99507453     iterations=    16 aa     0.568111        0.700152        0.582171E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37323787     iterations=    22 aa      1.11194         1.75795        0.114870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54400860     iterations=    16 aa    -0.155036        0.853788       -0.844497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10213126     iterations=    12 aa    -0.586581        -1.31627       -0.339354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26920596     iterations=    12 aa    -0.331131        -2.45935         1.42729    
guidesymopt> BEST orientation guidesym value     -20.99507453     for aa     0.5681112646        0.7001517557        0.5821713998E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5777512     RMS=    0.6010402889E-02
guidesymcheck> mean and sd:         0.4328189633        0.3402372423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4548231295        0.3609258669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26802 E=    -120.541171857862     steps=   99 RMS= 0.72805E-02 Markov E=    -120.577751160081     t=     1628.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26803 E=    -120.462979917928     steps=  112 RMS= 0.64673E-02 Markov E=    -120.577751160081     t=     1628.1
guidesymopt> initial guidesym value for identity orientation=    -19.98469420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05074198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29235910     iterations=    10 aa    -0.420213       -0.762075        0.759485    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83643901     iterations=    17 aa     -2.40869       -0.719707E-01   -0.773315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25598995     iterations=     8 aa     -1.32540        -2.47184         1.47865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14751396     iterations=    14 aa      2.29462       -0.280502        -1.21736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42209991     iterations=     9 aa     0.908290        -2.02215       -0.302246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18927626     iterations=     8 aa     -1.02068         1.01845       -0.975261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25598995     iterations=     8 aa     -1.80843         1.20256       -0.726768E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35431015     iterations=    15 aa     0.286276E-01     2.18583       -0.857485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99753947     iterations=    11 aa     -1.82992        -2.38783        -1.08072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15014799     iterations=    16 aa     -1.86391         2.32592        0.444898    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83643901     iterations=     7 aa    -0.278261        0.994080         1.93536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18927626     iterations=     9 aa      1.61439         1.01078         1.07057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29235910     iterations=    14 aa     0.578687E-02     2.47704        0.880068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95804485     iterations=    11 aa     -1.26920         2.14196         1.75530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87045718     iterations=     9 aa      1.56166        0.621406       -0.906689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18927626     iterations=    12 aa     -1.25265       -0.822382         1.28611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25925914     iterations=    13 aa      1.02388       -0.175109        0.968935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01341121     iterations=    11 aa    -0.878347        0.192331E-01    0.900811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08507958     iterations=     9 aa     0.537378        -1.54524        -1.93994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16643485     iterations=     8 aa      1.60207        -1.11844        0.760127    
guidesymopt> BEST orientation guidesym value     -20.83643901     for aa     -2.408689239       -0.7197073060E-01   -0.7733154978     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4629799     RMS=    0.6467310837E-02
guidesymcheck> mean and sd:         0.4470161024        0.3712304134 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4272813914        0.3625839191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5644123271        1.8257733038       -3.4727902812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26804 E=    -119.289689760789     steps=  172 RMS= 0.75785E-02 Markov E=    -120.462979917928     t=     1628.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26805 E=    -120.661450570024     steps=   85 RMS= 0.79062E-02 Markov E=    -120.462979917928     t=     1628.2
guidesymopt> initial guidesym value for identity orientation=    -20.00402421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59629414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20839016     iterations=    10 aa    -0.781814         1.25385         1.24855    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79465208     iterations=    12 aa     -1.99343        -1.14739       -0.284985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08720324     iterations=     9 aa     -1.77956        0.155131       -0.794888E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08116997     iterations=    10 aa    -0.869037       -0.913309        0.415568    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79465208     iterations=     9 aa    -0.797336E-01    0.962812         1.59626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45168346     iterations=    22 aa     -2.21225        -1.34100         1.47524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16419119     iterations=     8 aa      2.07036         1.96673       -0.140246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59629414     iterations=    12 aa      2.02637       -0.983343        0.491465    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59629414     iterations=    18 aa     -1.91960        -1.92234        -1.36134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25786299     iterations=    10 aa     -2.07765        0.194928         1.75361    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79465208     iterations=    11 aa     -1.98835         2.08963        -1.31856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04238927     iterations=    11 aa     -1.10538        -3.22789        0.702391    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79465208     iterations=    18 aa    -0.801974        -2.17981        0.434846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04238927     iterations=     8 aa     -2.73554        -1.14460        0.796119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25786299     iterations=    13 aa    -0.559805         1.60116        0.169178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02972541     iterations=    13 aa    -0.598328        -2.08408        -1.54083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91995812     iterations=    14 aa     -1.06781        -2.21995         1.00947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17617125     iterations=    10 aa     0.472212E-01    -2.89270        -1.82928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45168346     iterations=    15 aa     0.245396        -1.05837       -0.869762    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79465208     iterations=    19 aa     -2.05701        -1.04446       -0.338700    
guidesymopt> BEST orientation guidesym value     -20.79465208     for aa    -0.8019744994        -2.179810070        0.4348462359     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6614506     RMS=    0.7906153794E-02
guidesymcheck> mean and sd:         0.4361346040        0.3527051955 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4430026486        0.3790707867 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26806 E=    -118.990967011103     steps=   75 RMS= 0.62996E-02 Markov E=    -120.661450570024     t=     1628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26807 E=    -119.151025880057     steps=  102 RMS= 0.75054E-02 Markov E=    -120.661450570024     t=     1628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26808 E=    -118.976578844084     steps=   98 RMS= 0.78488E-02 Markov E=    -120.661450570024     t=     1628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26809 E=    -120.221610544223     steps=   77 RMS= 0.57317E-02 Markov E=    -120.661450570024     t=     1628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26810 E=    -120.431676926193     steps=   65 RMS= 0.72017E-02 Markov E=    -120.661450570024     t=     1628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26811 E=    -119.682998098849     steps=   81 RMS= 0.47526E-02 Markov E=    -120.661450570024     t=     1628.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26812 E=    -120.110895163918     steps=   83 RMS= 0.74138E-02 Markov E=    -120.661450570024     t=     1628.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26813 E=    -120.661267191838     steps=   84 RMS= 0.72989E-02 Markov E=    -120.661450570024     t=     1628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26814 E=    -120.089267927330     steps=   74 RMS= 0.79728E-02 Markov E=    -120.661267191838     t=     1628.7
guidesymopt> initial guidesym value for identity orientation=    -20.01498395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53760297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86458192     iterations=     9 aa     0.527392        0.666087        0.231837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23932449     iterations=     7 aa      1.52397         1.38268        0.646340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49577722     iterations=     7 aa    -0.303501         2.37801        -1.10474    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86458192     iterations=     9 aa    -0.805849        0.943988         2.74445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11296948     iterations=    15 aa    -0.306675        -1.58467         1.71469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42246913     iterations=    13 aa     -1.29631        0.121381        -1.42109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42246913     iterations=    18 aa      1.62722        -2.12891        -1.78260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97914850     iterations=     6 aa      1.53228       -0.162925       -0.424161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72600416     iterations=     9 aa    -0.468187        -2.31760       -0.957322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37003993     iterations=    10 aa     0.539731         1.02034        0.415484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49577722     iterations=     9 aa     -1.51418         1.57375       -0.439942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60487357     iterations=    13 aa     -1.37607         1.85782       -0.175124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29786773     iterations=     8 aa      1.62435         1.46809       -0.808321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32066399     iterations=     9 aa     -1.47939        0.214947         1.64728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37003993     iterations=     8 aa      1.32617       -0.863817        -2.43118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47334943     iterations=     6 aa     -2.59919       -0.806718         1.51058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09862767     iterations=     7 aa     0.919080       -0.190255       -0.584958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72600416     iterations=    10 aa    -0.828838        0.516868        0.594803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15969040     iterations=    16 aa      1.05169        -1.19954        -1.18822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23932449     iterations=    13 aa    -0.744896         1.27188        -2.18468    
guidesymopt> BEST orientation guidesym value     -20.86458192     for aa     0.5273919533        0.6660868549        0.2318368663     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0892679     RMS=    0.7972808743E-02
guidesymcheck> mean and sd:         0.4656086193        0.3948153293 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.6591165952        1.6591165952       -3.1562982958
      60        1.9972960600        1.9972960600       -3.0660713237
guidesymcheck> suggest replacing atom       60 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26815 E=     -119.5526887125 steps=   53 RMS= 0.74676E-02                               t=     1628.8
guidesymcheck> suggest replacing atom       20 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26816 E=     -119.9573465695 steps=   72 RMS= 0.78698E-02                               t=     1628.8
guidesymcheck> mean and sd:         0.4555992092        0.4034510324 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.4352738866        2.5892587338       -3.1966425646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26817 E=    -119.679439174751     steps=  116 RMS= 0.78179E-02 Markov E=    -120.089267927330     t=     1628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26818 E=    -118.723355391564     steps=   96 RMS= 0.64002E-02 Markov E=    -120.089267927330     t=     1628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26819 E=    -120.093678367672     steps=   95 RMS= 0.62273E-02 Markov E=    -120.089267927330     t=     1629.0
guidesymopt> initial guidesym value for identity orientation=    -20.00802916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58540432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22080103     iterations=     8 aa     0.718210         1.20292       -0.661686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47013952     iterations=    13 aa    -0.312063         2.20004         1.45557    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59822848     iterations=    18 aa     0.810774       -0.288559        0.787230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29976104     iterations=    12 aa      2.14164        0.532712        -1.21818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44757377     iterations=    13 aa    -0.666504        -2.07204        -1.56219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52047426     iterations=    30 aa     -1.09440         1.83355        0.246669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29976104     iterations=    12 aa      1.85029        0.992834       -0.934053    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78737203     iterations=     8 aa      2.34650         1.15947         1.31875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29976104     iterations=     9 aa      2.32412        0.829936E-01    -1.43205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44757377     iterations=     7 aa     0.600348         1.55176        -2.03656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24707941     iterations=    11 aa    -0.114236        0.132782         1.49537    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52047426     iterations=    15 aa     -2.27749        0.599991         1.09219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19376812     iterations=    12 aa     -1.89493        0.234485       -0.239867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59822848     iterations=     8 aa     -2.45400       -0.205679        0.818689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47013952     iterations=     9 aa     0.575949E-01     2.12741         1.26919    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78737203     iterations=    17 aa      1.95905        -1.04605        0.437546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47171049     iterations=    13 aa    -0.482297        -1.76969         2.33220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08352406     iterations=    11 aa     0.927734       -0.359393E-01   -0.307537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24707941     iterations=     5 aa     0.100890        0.135827        -1.19719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30981705     iterations=    10 aa      1.29292       -0.271180         1.35425    
guidesymopt> BEST orientation guidesym value     -20.78737203     for aa      2.346503135         1.159470844         1.318747639     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0936784     RMS=    0.6227343632E-02
guidesymcheck> mean and sd:         0.4682196848        0.3259999256 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4841688607        0.3651829007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6035030341        2.1664759526       -3.3072729558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26820 E=    -118.668097904291     steps=  109 RMS= 0.66380E-02 Markov E=    -120.093678367672     t=     1629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26821 E=    -118.513121521272     steps=   87 RMS= 0.60607E-02 Markov E=    -120.093678367672     t=     1629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26822 E=    -120.093917981356     steps=   93 RMS= 0.72975E-02 Markov E=    -120.093678367672     t=     1629.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26823 E=    -119.420870055753     steps=   62 RMS= 0.76235E-02 Markov E=    -120.093917981356     t=     1629.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26824 E=    -119.890240453957     steps=   99 RMS= 0.53061E-02 Markov E=    -120.093917981356     t=     1629.3
guidesymopt> initial guidesym value for identity orientation=    -20.10182307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77694074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36199590     iterations=     6 aa      1.66794        -1.01843       -0.466737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73585402     iterations=    10 aa    -0.586761        0.820466       -0.136865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73585402     iterations=     9 aa    -0.600298        -2.27089        -1.05660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46921391     iterations=    10 aa      1.47344         1.02702         1.15051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63747636     iterations=     9 aa     -1.98770        -1.47318         1.24476    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73585402     iterations=    16 aa     -1.18536       -0.844068         2.63132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55645652     iterations=    17 aa    -0.125762         2.53170        0.812065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13130269     iterations=    16 aa      1.00855       -0.479039         2.39004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63747636     iterations=     6 aa     -1.17434         1.85249       -0.541097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36723356     iterations=    12 aa    -0.210716       -0.118760        0.261358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73585402     iterations=    17 aa     0.649826        -2.06916       -0.456208    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81288387     iterations=     9 aa     -2.25352       -0.537478       -0.543205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13201311     iterations=    11 aa    -0.873076         1.78233        -1.55641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73585402     iterations=     7 aa    -0.894710E-01     1.06486        -1.11324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06155679     iterations=     8 aa    -0.246608        -2.80892       -0.706978    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81288387     iterations=    11 aa      2.53324        -1.67181         1.39774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32161609     iterations=    17 aa     -1.49459       -0.676337        -1.95115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63747636     iterations=    17 aa     0.413746         2.45572        -1.26661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61423240     iterations=    11 aa     -2.44528       -0.309887         1.08005    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81288387     iterations=    12 aa    -0.148657        -2.38099        0.775328    
guidesymopt> BEST orientation guidesym value     -20.81288387     for aa      2.533237476        -1.671810379         1.397742737     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8902405     RMS=    0.5306120506E-02
guidesymcheck> mean and sd:         0.4844651049        0.3396281504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5508379359        1.5508379359       -3.6141936198
guidesymcheck> mean and sd:         0.4601326387        0.3601065638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.3199032014        3.7752055411       -2.8830618628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26825 E=    -120.653881130876     steps=  110 RMS= 0.79768E-02 Markov E=    -119.890240453957     t=     1629.4
guidesymopt> initial guidesym value for identity orientation=    -20.34856248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69430169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38592399     iterations=     8 aa    -0.263292         1.41986        -2.65321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59197102     iterations=    16 aa     -1.25078       -0.709670E-01   -0.729572    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69430169     iterations=     9 aa     0.613701       -0.682652        0.644097E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45058077     iterations=    12 aa      1.38145        -2.70013        0.680853E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38154477     iterations=    11 aa      1.51137         1.57555         1.75047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65457849     iterations=    10 aa    -0.246704         2.20533        0.882103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38154477     iterations=     5 aa    -0.315907         1.51762        -1.42561    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77816454     iterations=    13 aa      2.56989        0.594770         1.07597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49453226     iterations=     8 aa     -2.13116       -0.238916        -1.48589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69430169     iterations=     8 aa     -2.36520        0.165360        0.843106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37260663     iterations=     9 aa     -2.11309         1.37020         1.12011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65640452     iterations=     7 aa     0.943038        0.778953         2.16026    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02797026     iterations=    10 aa     -2.46818        0.754624       -0.970678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77816454     iterations=    10 aa    -0.955384        0.225903E-01     1.77212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59665661     iterations=     9 aa     0.137833       -0.344022         1.63408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73663022     iterations=     8 aa    -0.614992E-01     1.13445        -1.25054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69430169     iterations=     9 aa     -2.43993       -0.598819         1.11393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65640452     iterations=     9 aa    -0.398640        -1.25925        -2.45689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83053660     iterations=     8 aa      1.51568        -1.71404       -0.450870    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02797026     iterations=     8 aa      1.50743        -2.30780         1.16287    
guidesymopt> BEST orientation guidesym value     -21.02797026     for aa     -2.468184764        0.7546244466       -0.9706777485     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6538811     RMS=    0.7976807567E-02
guidesymcheck> mean and sd:         0.4830869435        0.3840842834 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.7749930697        1.7749930697       -3.8433533502
      24        1.8417136013        1.8417136013       -3.6646316925
guidesymcheck> suggest replacing atom       24 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26826 E=     -120.0357245552 steps=   67 RMS= 0.50208E-02                               t=     1629.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26827 E=     -119.6554464398 steps=   56 RMS= 0.71463E-02                               t=     1629.5
guidesymcheck> mean and sd:         0.4734135621        0.3590649311 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7957513430        2.4574211644       -3.1287739973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26828 E=    -118.429346138642     steps=  144 RMS= 0.74026E-02 Markov E=    -120.653881130876     t=     1629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26829 E=    -120.399963168437     steps=   56 RMS= 0.68256E-02 Markov E=    -120.653881130876     t=     1629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26830 E=    -120.063647443345     steps=   62 RMS= 0.75930E-02 Markov E=    -120.653881130876     t=     1629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26831 E=    -118.918364611225     steps=   91 RMS= 0.44981E-02 Markov E=    -120.653881130876     t=     1629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26832 E=    -119.510650522782     steps=   78 RMS= 0.79504E-02 Markov E=    -120.653881130876     t=     1629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26833 E=    -119.435374910205     steps=  123 RMS= 0.74903E-02 Markov E=    -120.653881130876     t=     1629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26834 E=    -119.614370562790     steps=  102 RMS= 0.64451E-02 Markov E=    -120.653881130876     t=     1629.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26835 E=    -119.954484548822     steps=  112 RMS= 0.73426E-02 Markov E=    -120.653881130876     t=     1629.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26836 E=    -120.044527246958     steps=   72 RMS= 0.72955E-02 Markov E=    -120.653881130876     t=     1630.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26837 E=    -120.176274818532     steps=   99 RMS= 0.69324E-02 Markov E=    -120.653881130876     t=     1630.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26838 E=    -119.334936836038     steps=  109 RMS= 0.60598E-02 Markov E=    -120.653881130876     t=     1630.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26839 E=    -120.403904710081     steps=  128 RMS= 0.66811E-02 Markov E=    -120.653881130876     t=     1630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26840 E=    -120.167861410747     steps=   87 RMS= 0.77416E-02 Markov E=    -120.653881130876     t=     1630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26841 E=    -119.843691522179     steps=   70 RMS= 0.62617E-02 Markov E=    -120.653881130876     t=     1630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26842 E=    -119.557114380716     steps=   76 RMS= 0.74821E-02 Markov E=    -120.653881130876     t=     1630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26843 E=    -120.721809241877     steps=   64 RMS= 0.62196E-02 Markov E=    -120.653881130876     t=     1630.3
guidesymopt> initial guidesym value for identity orientation=    -20.31322738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50914476    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50914476     iterations=    11 aa      1.10150       -0.844870        0.434887    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62103062     iterations=    11 aa     -1.46520         2.23027         1.87743    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88695569     iterations=    16 aa     0.903742       -0.663861        -2.60183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46186486     iterations=     9 aa      1.84168         2.65654        0.112968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62103062     iterations=    13 aa     -1.03954         1.26957        -2.26850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16461363     iterations=    14 aa     -1.76559        0.233525        -1.06359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68006735     iterations=     9 aa      1.30712        -1.65102       -0.603527E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63899353     iterations=     7 aa      2.21734        0.614436       -0.432595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71272050     iterations=    12 aa     0.352446       -0.829463       -0.344715    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46186486     iterations=     7 aa     0.234615E-01    0.114952       -0.478789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16461363     iterations=     8 aa     0.835204         1.26024        0.649595    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88695569     iterations=    10 aa     0.920909       -0.533953        -2.41039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68006735     iterations=     9 aa    -0.211120         1.06062       -0.948151    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88695569     iterations=    12 aa      2.20636        -1.95448         1.24891    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88695569     iterations=    14 aa     -2.45410        0.906320        -1.00227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71205657     iterations=     9 aa     -1.13905       -0.206137        -1.41588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50600189     iterations=    11 aa     -2.27996       -0.170661        0.643651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71670071     iterations=     9 aa     -1.10914        -2.31049        -1.01370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38159983     iterations=    10 aa     -1.80200         1.09568         1.65809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50232176     iterations=     9 aa      1.48784        -1.51467         1.47866    
guidesymopt> BEST orientation guidesym value     -20.88695569     for aa     0.9037419430       -0.6638608968        -2.601831491     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7218092     RMS=    0.6219612085E-02
guidesymcheck> mean and sd:         0.4699998119        0.3651515022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8280423055        1.8280423055       -2.9690057037
guidesymcheck> mean and sd:         0.4972063658        0.4125125639 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.8286383931        2.6787815507       -3.8118349167
      49        2.0017086655        2.8215044876       -3.5113207075
guidesymcheck> suggest replacing atom       49 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26844 E=     -119.3159269664 steps=   58 RMS= 0.72616E-02                               t=     1630.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26845 E=     -120.0735270602 steps=   73 RMS= 0.52426E-02                               t=     1630.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26846 E=    -119.343296540188     steps=   76 RMS= 0.75718E-02 Markov E=    -120.721809241877     t=     1630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26847 E=    -120.248749086014     steps=  110 RMS= 0.75304E-02 Markov E=    -120.721809241877     t=     1630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26848 E=    -120.176360342667     steps=   75 RMS= 0.61194E-02 Markov E=    -120.721809241877     t=     1630.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26849 E=    -120.436049458275     steps=  139 RMS= 0.58702E-02 Markov E=    -120.721809241877     t=     1630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26850 E=    -119.761460014836     steps=  136 RMS= 0.72634E-02 Markov E=    -120.721809241877     t=     1630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26851 E=    -120.587426547138     steps=   70 RMS= 0.72952E-02 Markov E=    -120.721809241877     t=     1630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26852 E=    -120.102411703825     steps=   73 RMS= 0.66194E-02 Markov E=    -120.721809241877     t=     1630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26853 E=    -120.590188777822     steps=  110 RMS= 0.63566E-02 Markov E=    -120.721809241877     t=     1630.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26854 E=    -120.792790919586     steps=  152 RMS= 0.74013E-02 Markov E=    -120.721809241877     t=     1631.0
guidesymopt> initial guidesym value for identity orientation=    -19.93755835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52669333    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69993755     iterations=    12 aa     0.952399        0.181724        -1.08660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36899222     iterations=    10 aa    -0.706096        -1.01851        0.405968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35470524     iterations=     8 aa    -0.981021       -0.785570         2.45372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18490384     iterations=    14 aa      1.99779         2.06976       -0.164943    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69993755     iterations=     9 aa     0.385534        0.855400        0.689683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12524983     iterations=     7 aa      2.13920        0.709607        -1.95707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52669333     iterations=    20 aa      1.14419       -0.213812         1.59998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35695041     iterations=    13 aa     -1.09560       -0.580587        0.853232E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52669333     iterations=    11 aa    -0.794521        -1.00204        -2.08415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12524983     iterations=     9 aa    -0.465832        -1.41873       -0.846042    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69993755     iterations=    12 aa      1.05194       -0.241251        -1.83868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88952997     iterations=     5 aa    -0.160494       -0.680774        0.393873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28716931     iterations=     5 aa      2.31467       -0.283932        -1.15675    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69993755     iterations=    14 aa      1.05206       -0.583259        -2.33296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35155088     iterations=    12 aa     -2.73643        -1.41796        -1.31235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07249188     iterations=    10 aa     0.345342        -1.67043        0.218191    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69993755     iterations=    24 aa    -0.539558E-01    -2.35872        0.813716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07963709     iterations=    12 aa      1.86135       -0.692943       -0.110798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15926148     iterations=    12 aa     -1.57323        -1.32597        -1.04883    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69993755     iterations=    14 aa     -1.88215         2.15836        -1.41294    
guidesymopt> BEST orientation guidesym value     -20.69993755     for aa      1.052061163       -0.5832585663        -2.332962261     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7927909     RMS=    0.7401309243E-02
guidesymcheck> mean and sd:         0.4842596502        0.3861909828 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8189387680        1.8189387680       -3.5343780185
guidesymcheck> mean and sd:         0.5046017757        0.3856115186 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26855 E=    -119.637315442883     steps=   79 RMS= 0.61549E-02 Markov E=    -120.792790919586     t=     1631.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26856 E=    -119.868838379336     steps=   78 RMS= 0.72270E-02 Markov E=    -120.792790919586     t=     1631.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26857 E=    -120.160451390747     steps=  119 RMS= 0.78994E-02 Markov E=    -120.792790919586     t=     1631.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26858 E=    -121.215372214766     steps=   83 RMS= 0.78618E-02 Markov E=    -120.792790919586     t=     1631.2
guidesymopt> initial guidesym value for identity orientation=    -20.17774431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79245962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35683744     iterations=     8 aa     -2.00961        -1.08067        -1.58250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54447865     iterations=     7 aa     -1.57864       -0.576478        -1.67877    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79245962     iterations=    12 aa    -0.403551         2.47104        0.960990    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42921101     iterations=    10 aa      1.73224        -1.54745        -1.10389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68028662     iterations=    16 aa     0.983298       -0.322897         1.31600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20014160     iterations=    18 aa      2.12838        -1.16704         1.74545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72348256     iterations=    17 aa    -0.376089         1.07319       -0.857951    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54447865     iterations=     7 aa     -1.32123         1.38679         1.33459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48106928     iterations=    11 aa    -0.198368        0.988551E-01    0.951644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63090402     iterations=     8 aa      1.32785         1.36254         1.28282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40336110     iterations=     8 aa     0.471964         1.70793         2.03797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63871500     iterations=    18 aa     -2.40693        0.213285        0.632993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57336660     iterations=    13 aa    -0.448083        0.123741        0.583932    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79245962     iterations=     8 aa    -0.347066         2.46941        0.942973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18942405     iterations=    12 aa     -1.96280       -0.937442        0.136460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72348256     iterations=    19 aa     -2.27166        -1.71010        -1.71339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35683744     iterations=    17 aa     -1.93070        -1.15612        -1.53578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31610066     iterations=     9 aa      1.22483        -1.56225        -2.22527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45523039     iterations=    11 aa      1.26917        0.840474        0.387390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63871500     iterations=    16 aa     -1.92458         1.31099        0.140937    
guidesymopt> BEST orientation guidesym value     -20.79245962     for aa      2.286328790        0.5077068598       -0.5351948824     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2153722     RMS=    0.7861767882E-02
guidesymcheck> mean and sd:         0.5041114467        0.3554518207 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6925344559        1.6925344559       -3.3239735978
guidesymcheck> mean and sd:         0.4961113029        0.3374625183 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26859 E=    -121.214771045996     steps=   82 RMS= 0.74573E-02 Markov E=    -121.215372214766     t=     1631.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26860 E=    -121.213274818676     steps=   58 RMS= 0.59278E-02 Markov E=    -121.214771045996     t=     1631.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26861 E=    -119.928578389209     steps=  109 RMS= 0.57106E-02 Markov E=    -121.213274818676     t=     1631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26862 E=    -120.334373801244     steps=  144 RMS= 0.60461E-02 Markov E=    -121.213274818676     t=     1631.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26863 E=    -121.213040840982     steps=   64 RMS= 0.56147E-02 Markov E=    -121.213274818676     t=     1631.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26864 E=    -118.760681965162     steps=  119 RMS= 0.70845E-02 Markov E=    -121.213040840982     t=     1631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26865 E=    -121.080090720514     steps=   73 RMS= 0.71111E-02 Markov E=    -121.213040840982     t=     1631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26866 E=    -120.243195682132     steps=   59 RMS= 0.47756E-02 Markov E=    -121.213040840982     t=     1631.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26867 E=    -121.129772873834     steps=   74 RMS= 0.64055E-02 Markov E=    -121.213040840982     t=     1631.7
guidesymopt> initial guidesym value for identity orientation=    -20.29129783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91905222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32044465     iterations=    23 aa      1.17720         1.79237        -2.79009    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94377283     iterations=     8 aa    -0.629281       -0.572774        0.481550E-04
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37204907     iterations=     9 aa     -2.59820        -1.87871       -0.398393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73540509     iterations=    15 aa      1.84200       -0.524134         2.23495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49411543     iterations=    11 aa     -1.38872       -0.339427        0.331814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21821765     iterations=     8 aa     -1.36426        0.431732         1.11348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74180617     iterations=    10 aa     -1.15850         2.34536        -1.42917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74180617     iterations=     7 aa      1.01233        0.102992       -0.348599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46431801     iterations=     9 aa     0.820483       -0.868003E-01    -1.73749    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94377283     iterations=     7 aa    -0.970118        0.317582        -1.95936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14800672     iterations=     7 aa     -2.42199       -0.290296        -1.72491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91905222     iterations=    16 aa      1.35387        0.884596         2.50572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58955644     iterations=    14 aa     -1.12807       -0.211523         1.50087    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94377283     iterations=    12 aa      2.37724        0.198311       -0.658621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69762479     iterations=    19 aa     0.439563        -2.39904         1.17761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41108400     iterations=    14 aa     0.260360       -0.722942E-01     2.04546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69762479     iterations=    15 aa     0.848558        0.517016       -0.187912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62601265     iterations=    13 aa      2.50886        0.326542E-01    0.989782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73540509     iterations=     8 aa     0.112438        -1.41446        0.374632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21821765     iterations=    12 aa     -1.18010        0.710871        0.723259    
guidesymopt> BEST orientation guidesym value     -20.94377283     for aa      2.377238569        0.1983109880       -0.6586208608     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1297729     RMS=    0.6405497318E-02
guidesymcheck> mean and sd:         0.4851012834        0.3621605725 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6358916422        1.6358916422       -3.6303759289
guidesymcheck> mean and sd:         0.4613578191        0.3207044727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4641896363        2.2277962781       -3.5616992940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26868 E=    -121.285677032525     steps=  134 RMS= 0.79075E-02 Markov E=    -121.129772873834     t=     1631.8
guidesymopt> initial guidesym value for identity orientation=    -20.27733758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79009492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35905125     iterations=    12 aa     0.547681        0.829975       -0.338360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68934676     iterations=     7 aa    -0.670668        0.632166        -2.22647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64715794     iterations=     6 aa      1.70138        0.487744        0.371697    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91077909     iterations=    11 aa     0.897791         2.10337        0.522782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30468205     iterations=    14 aa     -1.24371        -1.67762        0.918459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91077909     iterations=     9 aa     0.476437         2.29098        0.723210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11787098     iterations=     6 aa     -1.67478        0.382191        0.510348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68449927     iterations=    10 aa     0.607679        0.795256        0.521245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75213360     iterations=    14 aa      1.18095        -1.13940         1.58432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68934676     iterations=     6 aa    -0.757638        0.262112        -1.43661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79009492     iterations=    20 aa     -1.40492       -0.969885        -2.76640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79009492     iterations=    23 aa    -0.658232         1.95720       -0.428764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26946149     iterations=    12 aa     0.399657         1.25942       -0.375332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68934676     iterations=    10 aa      1.12371         2.24287        0.606535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13157527     iterations=     5 aa    -0.825193         1.23241        0.843737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79009492     iterations=    23 aa    -0.926881E-01     2.12702       -0.766928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49858718     iterations=    18 aa    -0.145532        0.885400       -0.558089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64715794     iterations=     8 aa      1.61879        0.778502        0.614805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64715794     iterations=     8 aa      1.62278        0.767113        0.605267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41355482     iterations=    10 aa     0.503457        -1.74978       -0.439580    
guidesymopt> BEST orientation guidesym value     -20.91077909     for aa     0.8977914074         2.103371690        0.5227821409     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2856770     RMS=    0.7907508868E-02
guidesymcheck> mean and sd:         0.4766928772        0.3550972433 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4676462835        0.3323106416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4702716584        1.9967514458       -3.6721310925
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26869 E=    -120.690667389943     steps=   60 RMS= 0.72280E-02 Markov E=    -121.285677032525     t=     1631.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26870 E=    -120.527405268676     steps=   49 RMS= 0.70845E-02 Markov E=    -121.285677032525     t=     1631.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26871 E=    -120.564199719645     steps=   94 RMS= 0.73407E-02 Markov E=    -121.285677032525     t=     1632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26872 E=    -119.081746023223     steps=   87 RMS= 0.60320E-02 Markov E=    -121.285677032525     t=     1632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26873 E=    -119.875721635082     steps=  114 RMS= 0.61939E-02 Markov E=    -121.285677032525     t=     1632.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26874 E=    -120.396021816308     steps=  101 RMS= 0.60268E-02 Markov E=    -121.285677032525     t=     1632.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26875 E=    -120.905260558200     steps=   73 RMS= 0.66637E-02 Markov E=    -121.285677032525     t=     1632.2
guidesymopt> initial guidesym value for identity orientation=    -20.34713867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43276949    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65833694     iterations=    18 aa     0.393500       -0.910855       -0.566691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37355589     iterations=    22 aa    -0.518430       -0.345342         2.29776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56097382     iterations=    20 aa      1.47996        -1.09221        0.524204    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79762845     iterations=    14 aa    -0.427763       -0.774186        0.620158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46191243     iterations=    14 aa      1.13796        -2.64452        -1.92554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60638424     iterations=     8 aa      1.63117       -0.824348         1.96262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65833694     iterations=    10 aa     0.488992         2.31295        -1.00393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73849424     iterations=    20 aa     0.487547        -2.34325         1.03887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65833694     iterations=    17 aa      1.02037       -0.218237         1.17745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73849424     iterations=    13 aa      1.12617       -0.337428        -1.98826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21767868     iterations=     9 aa     0.817552E-01   -0.569398        -1.96686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26378702     iterations=    11 aa    -0.429642       -0.973571       -0.870218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37890977     iterations=     6 aa     0.146488        0.758315        -1.82683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35993250     iterations=    10 aa      1.19073        0.877658        0.908943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40892760     iterations=    11 aa     -1.21621        0.257699        -1.91918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45855445     iterations=     6 aa     -1.32378       -0.636793        0.889970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38683227     iterations=     8 aa    -0.968634        0.834914E-02     1.21796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73849424     iterations=    11 aa    -0.246861        -2.25838        0.729273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65833694     iterations=    11 aa     0.632452         2.30641        -1.05918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58776615     iterations=     8 aa    -0.996914       -0.206306       -0.169672    
guidesymopt> BEST orientation guidesym value     -20.79762845     for aa    -0.4277634524       -0.7741857486        0.6201579068     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9052606     RMS=    0.6663672211E-02
guidesymcheck> mean and sd:         0.5025903010        0.3633834233 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6170075680        1.6170075680       -2.5784450414
guidesymcheck> mean and sd:         0.5013551405        0.3678415783 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8875424172        2.9011231682       -3.7381026613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26876 E=    -119.930116720984     steps=   89 RMS= 0.65399E-02 Markov E=    -120.905260558200     t=     1632.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26877 E=    -121.054525742036     steps=   80 RMS= 0.77977E-02 Markov E=    -120.905260558200     t=     1632.3
guidesymopt> initial guidesym value for identity orientation=    -20.40471772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46910198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58441156     iterations=    21 aa     0.200042        -1.03618        -1.08354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42666821     iterations=     9 aa    -0.410943        0.847038        0.105143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29110392     iterations=     9 aa    -0.363494       -0.439473E-01    -2.32808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46910198     iterations=     8 aa     0.352892E-01    0.782362E-01     1.05881    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58232999     iterations=    15 aa     -1.26270         1.37606         1.30845    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58232999     iterations=     6 aa     0.708011         1.54104       -0.416879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33774973     iterations=     8 aa     -1.28284        0.293327        -2.76872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29110392     iterations=     8 aa     0.875300         2.71608       -0.146048E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72138473     iterations=    13 aa    -0.457514        -2.18799        0.633541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42578353     iterations=    25 aa     -1.21056        0.317525        0.894837    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72138473     iterations=    21 aa     -1.35218        -1.69096        0.107049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48243338     iterations=     9 aa    -0.898366E-01    -1.36194         1.38407    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72138473     iterations=    18 aa    -0.564876E-01     1.08681         1.49385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35978272     iterations=    10 aa     -1.64967       -0.134025       -0.411000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27382428     iterations=     6 aa      1.07852         1.04662         1.12631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35978272     iterations=    11 aa      1.52039       -0.492562        -1.05398    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80080060     iterations=    15 aa      1.45832        -2.67004        -1.38063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34111849     iterations=     8 aa     -1.87328         1.63510         1.47379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72138473     iterations=    13 aa      1.13523       -0.582732        -2.29454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72138473     iterations=    24 aa      1.04725        0.121134        -1.25760    
guidesymopt> BEST orientation guidesym value     -20.80080060     for aa      1.458315873        -2.670038658        -1.380626156     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0545257     RMS=    0.7797716073E-02
guidesymcheck> mean and sd:         0.5056136212        0.3915095885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.1206994526        2.1206994526       -3.7646795402
guidesymcheck> mean and sd:         0.4974014173        0.3669481492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6566692435        2.2476089987       -2.7722442154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26878 E=    -121.073952604456     steps=   81 RMS= 0.66666E-02 Markov E=    -121.054525742036     t=     1632.4
guidesymopt> initial guidesym value for identity orientation=    -20.35964807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46833530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15449923     iterations=    13 aa      1.59620        -1.07554         1.04302    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74134252     iterations=    12 aa     -1.87172         1.83723         1.84931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54377930     iterations=    16 aa     -2.52721       -0.443465         1.33864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76941816     iterations=    19 aa     0.954653       -0.604703E-01    -1.47398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74134252     iterations=    14 aa    -0.841318       -0.898840        0.143340    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82306367     iterations=    10 aa      1.26574         1.77893        0.446179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35446921     iterations=    12 aa     0.807454        0.598501        0.830467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27767674     iterations=     8 aa      1.68450         1.36605        -1.44132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54377930     iterations=    14 aa      1.23158        0.359147E-01     2.09398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30074969     iterations=     8 aa     0.819096E-01     1.29214        0.342410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60475442     iterations=    11 aa    -0.256834        0.762001       -0.800820    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82306367     iterations=    31 aa    -0.496458         2.44865         1.26346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47614597     iterations=    12 aa      1.35920        -1.75039       -0.298686    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82306367     iterations=    12 aa    -0.892062         1.07727        -2.56278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26562041     iterations=    12 aa     0.144089        -1.59249         1.00686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31209621     iterations=    10 aa    -0.129570       -0.268163        0.190099    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82306367     iterations=    19 aa     -1.04901        0.541600        -1.88261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32053301     iterations=     9 aa      1.71068         2.08999       -0.869092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30074969     iterations=     7 aa     -2.14542       -0.366515        -1.48250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54377930     iterations=    12 aa     -1.07111       -0.807086        -2.42823    
guidesymopt> BEST orientation guidesym value     -20.82306367     for aa    -0.4964582852         2.448650975         1.263464735     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0739526     RMS=    0.6666636568E-02
guidesymcheck> mean and sd:         0.4974722069        0.3916858171 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4939644787        0.3706799954 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26879 E=    -121.353761272046     steps=  121 RMS= 0.64494E-02 Markov E=    -121.073952604456     t=     1632.5
guidesymopt> initial guidesym value for identity orientation=    -20.54902993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62338499    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11233320     iterations=     9 aa     -1.32697         2.28283         1.28214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74902015     iterations=     9 aa      1.36460         1.34695        0.764804E-03
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70732805     iterations=    16 aa      1.25316        -1.09879        -1.20408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43078321     iterations=    14 aa    -0.673652        -2.94332       -0.782390    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12387781     iterations=    11 aa     0.115570         2.37652         1.04749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74902015     iterations=    12 aa     0.184043         2.02559        0.921925    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49650553     iterations=     8 aa     -1.70550       -0.928964E-01   -0.270479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82752795     iterations=    17 aa     -2.00250       -0.402223       -0.675637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67090402     iterations=    13 aa      2.13888         1.12970         1.28380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62338499     iterations=    13 aa     0.405842        -3.07776        0.140550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70732805     iterations=    16 aa      1.47780       -0.521001       -0.617432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62338499     iterations=    10 aa    -0.116183E-01    0.122502         2.34690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33647618     iterations=     8 aa    -0.792502        0.431417         2.69634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67090402     iterations=    12 aa     -1.13026       -0.736486         2.21217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69704305     iterations=    22 aa     -2.26883       -0.920883         1.28501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77156223     iterations=    33 aa    -0.805342         1.08501         2.68482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67090402     iterations=    12 aa      1.91024       -0.884723        0.289814    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12387781     iterations=    11 aa     -1.03270        0.547150        -1.88730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32838372     iterations=     7 aa     -1.96220       -0.245907E-01     2.28218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56927750     iterations=    10 aa      1.82880        0.357947        0.746210    
guidesymopt> BEST orientation guidesym value     -21.12387781     for aa     -1.032702123        0.5471501643        -1.887303727     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3537613     RMS=    0.6449441326E-02
guidesymcheck> mean and sd:         0.4692144756        0.3397777144 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4870508908        0.4071149432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1580249760        3.2560240423       -3.7232913954
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26880 E=    -121.353774393546     steps=   82 RMS= 0.73667E-02 Markov E=    -121.353761272046     t=     1632.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26881 E=    -121.147387169585     steps=  167 RMS= 0.70613E-02 Markov E=    -121.353774393546     t=     1632.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26882 E=    -121.153485652854     steps=   62 RMS= 0.77663E-02 Markov E=    -121.353774393546     t=     1632.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26883 E=    -120.197897273932     steps=   94 RMS= 0.68312E-02 Markov E=    -121.353774393546     t=     1632.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26884 E=    -118.688350489887     steps=   87 RMS= 0.76623E-02 Markov E=    -121.353774393546     t=     1632.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26885 E=    -118.877996688673     steps=   97 RMS= 0.73501E-02 Markov E=    -121.353774393546     t=     1632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26886 E=    -121.354450266577     steps=   64 RMS= 0.45250E-02 Markov E=    -121.353774393546     t=     1632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26887 E=    -121.354414410386     steps=   52 RMS= 0.51408E-02 Markov E=    -121.354450266577     t=     1633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26888 E=    -121.268575308290     steps=   93 RMS= 0.79626E-02 Markov E=    -121.354414410386     t=     1633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26889 E=    -120.769378652919     steps=   99 RMS= 0.67251E-02 Markov E=    -121.354414410386     t=     1633.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26890 E=    -119.899655929105     steps=  140 RMS= 0.65867E-02 Markov E=    -121.354414410386     t=     1633.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26891 E=    -118.684962640932     steps=   85 RMS= 0.76804E-02 Markov E=    -121.354414410386     t=     1633.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26892 E=    -121.000909279361     steps=  172 RMS= 0.57422E-02 Markov E=    -121.354414410386     t=     1633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26893 E=    -121.058579288962     steps=   69 RMS= 0.64294E-02 Markov E=    -121.354414410386     t=     1633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26894 E=    -120.534757723703     steps=   87 RMS= 0.74705E-02 Markov E=    -121.354414410386     t=     1633.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26895 E=    -119.773202153592     steps=  132 RMS= 0.77321E-02 Markov E=    -121.354414410386     t=     1633.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26896 E=    -121.354125124003     steps=   80 RMS= 0.74686E-02 Markov E=    -121.354414410386     t=     1633.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26897 E=    -121.353842070815     steps=   61 RMS= 0.67620E-02 Markov E=    -121.354125124003     t=     1633.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26898 E=    -119.761704772047     steps=   91 RMS= 0.54150E-02 Markov E=    -121.353842070815     t=     1633.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26899 E=    -119.319941417984     steps=   79 RMS= 0.69722E-02 Markov E=    -121.353842070815     t=     1633.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26900 E=    -118.372195736011     steps=   83 RMS= 0.77705E-02 Markov E=    -121.353842070815     t=     1633.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26901 E=    -120.099188642824     steps=  116 RMS= 0.59851E-02 Markov E=    -121.353842070815     t=     1633.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26902 E=    -120.381820979173     steps=   74 RMS= 0.70786E-02 Markov E=    -121.353842070815     t=     1633.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26903 E=    -121.217893514189     steps=  109 RMS= 0.79833E-02 Markov E=    -121.353842070815     t=     1633.9
guidesymopt> initial guidesym value for identity orientation=    -20.57755962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66813087    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17405437     iterations=    10 aa    -0.683170       -0.607919       -0.331976E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54211013     iterations=    12 aa     0.928514        -1.83548         1.96716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89709769     iterations=    11 aa      1.25116        -1.00614        -2.42331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55027265     iterations=     9 aa     -1.99277       -0.598911        0.178098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75230895     iterations=    12 aa    -0.553709        -1.13571        -2.15433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50770793     iterations=     8 aa    -0.244058        0.515720        -1.66852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34674658     iterations=     7 aa      1.71673        0.210717         1.30353    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78504298     iterations=    12 aa    -0.239158        -1.42152       -0.250126E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63177867     iterations=    15 aa    -0.545002E-01     2.14218         2.23791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41777972     iterations=    10 aa      2.34729        -1.71748         1.07808    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17405437     iterations=     9 aa    -0.937805       -0.187406       -0.985511    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18961201     iterations=    15 aa    -0.607602       -0.791616        0.647253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78504298     iterations=    20 aa     -1.43854         1.29382         1.42053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42843787     iterations=     7 aa      1.41419        -1.20964         1.21019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34562744     iterations=    13 aa     -2.64654        -1.08436        0.630823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38610926     iterations=     8 aa    -0.696312       -0.949132        -1.39262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86868459     iterations=    17 aa     -2.05652        -1.76870        -1.24824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17405437     iterations=     9 aa     -1.03449        0.268489        -1.80751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32580664     iterations=     6 aa     0.364537E-02     2.80314       -0.837457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73554003     iterations=    11 aa     0.384878        0.909075        -2.12535    
guidesymopt> BEST orientation guidesym value     -21.18961201     for aa    -0.6076015143       -0.7916162723        0.6472534840     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2178935     RMS=    0.7983268745E-02
guidesymcheck> mean and sd:         0.4505796436        0.3430511845 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5247233348        1.5247233348       -3.8286624144
guidesymcheck> mean and sd:         0.4677639917        0.3879933117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7776037353        2.7526457206       -3.7414297574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26904 E=    -121.238782418703     steps=   83 RMS= 0.78898E-02 Markov E=    -121.217893514189     t=     1634.0
guidesymopt> initial guidesym value for identity orientation=    -20.58853365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21451162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64348240     iterations=    14 aa    -0.452565        -1.81290         2.17501    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22564879     iterations=     9 aa    -0.660990       -0.649270        0.222689E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67594456     iterations=    14 aa    -0.700771E-03    0.100807         2.04221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21451162     iterations=    13 aa     0.587727        -1.24717         2.54372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79787879     iterations=     6 aa    -0.993307        -1.11544       -0.932215    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22564879     iterations=    11 aa      2.38119       -0.388183       -0.963200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53312175     iterations=    12 aa     0.343585        -2.97652       -0.309752    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22564879     iterations=    11 aa     0.359071         2.28294        0.698922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74706325     iterations=     9 aa     0.224754E-01   -0.913734        0.485422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89642790     iterations=     7 aa    -0.341381        -2.33763       -0.695950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79787879     iterations=     6 aa     -2.00949        0.259186        -2.34258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79787879     iterations=    13 aa     -1.09321        -1.04809        -1.05856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15120708     iterations=     9 aa     -2.26003       -0.708529        -1.34823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82929742     iterations=    24 aa      1.11242       -0.811877E-01     1.28817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82929742     iterations=    17 aa     -1.91863        0.939527        0.391948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82929742     iterations=    24 aa     -1.38333         1.59662       -0.853474E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82929742     iterations=    11 aa      1.18036        0.642368         2.27681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79787879     iterations=    11 aa    -0.758285E-01    -1.42596        0.172229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67594456     iterations=     8 aa      2.98108        -1.13757        0.106936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57612235     iterations=    11 aa    -0.429249        0.211901        -3.05057    
guidesymopt> BEST orientation guidesym value     -21.22564879     for aa    -0.6609904188       -0.6492702552        0.2226894357E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2387824     RMS=    0.7889765458E-02
guidesymcheck> mean and sd:         0.4548403567        0.3271108799 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4763303332        0.3437654259 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26905 E=    -121.098255225584     steps=   64 RMS= 0.68587E-02 Markov E=    -121.238782418703     t=     1634.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26906 E=    -120.763237521952     steps=  109 RMS= 0.55593E-02 Markov E=    -121.238782418703     t=     1634.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26907 E=    -120.826126348829     steps=   77 RMS= 0.72004E-02 Markov E=    -121.238782418703     t=     1634.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26908 E=    -119.127676851956     steps=   67 RMS= 0.68710E-02 Markov E=    -121.238782418703     t=     1634.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26909 E=    -120.721615847082     steps=   61 RMS= 0.75230E-02 Markov E=    -121.238782418703     t=     1634.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26910 E=    -121.304877107690     steps=   93 RMS= 0.65779E-02 Markov E=    -121.238782418703     t=     1634.3
guidesymopt> initial guidesym value for identity orientation=    -20.73915619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32354868    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32354868     iterations=    12 aa     -1.07725        0.444747        -2.14151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90088490     iterations=    16 aa      1.20879         1.90494       -0.358166    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85379970     iterations=    11 aa     0.633354E-01    0.605126E-01    0.760058    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32354868     iterations=     7 aa      2.32132        0.161839       -0.765065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02090028     iterations=     7 aa    -0.326075E-01    -1.13504        -1.48443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68222630     iterations=    10 aa    -0.111698       -0.711892        -1.18451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.25628293     iterations=    21 aa     -1.64655         2.43798        -1.48366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17497698     iterations=    11 aa      1.96831        0.890952       -0.191623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85379970     iterations=    17 aa     0.422468E-01   -0.135002        -3.29654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44478631     iterations=    10 aa     -1.53471        0.342847         1.70874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02904442     iterations=     7 aa      1.02302         1.40473       -0.731888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25628293     iterations=    18 aa      1.08429       -0.338629        -1.94301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25628293     iterations=    11 aa    -0.186782         1.08684         1.78787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65179645     iterations=     7 aa      1.28956        -1.24654        0.293033    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32354868     iterations=    19 aa      2.30757        0.222824       -0.738495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17497698     iterations=    16 aa    -0.786006         1.31758        -2.84751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02019395     iterations=    10 aa     0.971698E-01    -2.30516       -0.525921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52465645     iterations=    13 aa      1.66404        -1.37312         1.88912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02090028     iterations=     8 aa    -0.464277        -1.18227        -2.08543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90088490     iterations=     8 aa    -0.970729E-02   -0.917049        0.417057    
guidesymopt> BEST orientation guidesym value     -21.32354868     for aa      2.321323588        0.1618393679       -0.7650649216     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3048771     RMS=    0.6577916071E-02
guidesymcheck> mean and sd:         0.4829856786        0.3608989807 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4771487268        0.3650557421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26911 E=    -120.963465582333     steps=   59 RMS= 0.47983E-02 Markov E=    -121.304877107690     t=     1634.3
guidesymopt> initial guidesym value for identity orientation=    -20.65460141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67930950    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86857282     iterations=     9 aa     -1.14076        -1.93134        0.320230    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86857282     iterations=    12 aa      1.04275       -0.511473        -2.19131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54445166     iterations=     6 aa      2.05208         2.16494        0.951233E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67379038     iterations=    14 aa    -0.837460         1.72539        -1.71044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54976536     iterations=    16 aa     0.840259        0.996274E-01     1.62827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67930950     iterations=     7 aa     -2.88613        -1.23625        0.634335E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08760874     iterations=    13 aa    -0.957710        0.904149        -2.40123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61139271     iterations=    11 aa     -1.02223        -1.89446        0.978413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94993219     iterations=     9 aa     -2.05719        0.609495        0.576236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99152281     iterations=    11 aa    -0.475438        -2.34359       -0.747198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65547335     iterations=    13 aa      2.48032         1.42688       -0.283846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67379038     iterations=    19 aa      1.22210        -1.16444        -1.23873    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14469413     iterations=     9 aa    -0.262261       -0.944407        0.945769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86857282     iterations=    12 aa     0.949096        -2.38210         1.18335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86289937     iterations=    24 aa      1.35212         1.37483       -0.271941E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67930950     iterations=    16 aa     0.184651E-01   -0.359666E-01    0.799594E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65547335     iterations=     7 aa     -3.04819        0.797075        0.520011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99152281     iterations=    18 aa     0.254166E-01    0.916178        -1.05178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44115079     iterations=    11 aa      2.33731        -1.72224        0.978887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67930950     iterations=     9 aa     -1.01961         2.92897       -0.621623E-02
guidesymopt> BEST orientation guidesym value     -21.14469413     for aa    -0.2622613791       -0.9444067416        0.9457690239     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9634656     RMS=    0.4798293581E-02
guidesymcheck> mean and sd:         0.4728072680        0.3742122150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0301500547        2.0301500547       -3.2988062261
guidesymcheck> mean and sd:         0.4785678211        0.3435191716 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26912 E=    -120.043603580497     steps=   84 RMS= 0.67764E-02 Markov E=    -120.963465582333     t=     1634.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26913 E=    -121.120784034394     steps=  103 RMS= 0.63688E-02 Markov E=    -120.963465582333     t=     1634.5
guidesymopt> initial guidesym value for identity orientation=    -20.45348802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50230173    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50559132     iterations=    10 aa     -2.18229        0.563632         1.99512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28331083     iterations=    10 aa    -0.408543       -0.437637         2.09805    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70456005     iterations=     8 aa    -0.443000        -1.20436        -2.02566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34328943     iterations=     7 aa     0.377024E-01    -1.94984        0.311001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34328943     iterations=     8 aa    -0.581321         1.15350         1.18458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64621730     iterations=    23 aa      1.05093         1.27351         1.25580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69012010     iterations=    18 aa    -0.842956         1.99258       -0.284445    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87760795     iterations=    14 aa     -2.35931        0.394117       -0.986383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50559132     iterations=     6 aa     -1.33215         1.34666         1.35446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50559132     iterations=    13 aa      1.44241         1.11237        -1.11644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69012010     iterations=    11 aa      1.02191       -0.284021         1.19283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77422897     iterations=    21 aa     -1.13603       -0.775946         2.99170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53844830     iterations=     9 aa     -2.00830        0.469741       -0.638995    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38909002     iterations=     8 aa     0.181047       -0.273210         1.97883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28331083     iterations=     9 aa      2.65907        0.237221        0.225884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53844830     iterations=     8 aa    -0.228161         1.56768         2.45414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58258766     iterations=    11 aa      1.24214        0.367091E-01     1.03285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69012010     iterations=    25 aa     0.863776       -0.530414        0.685259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55501210     iterations=     8 aa     -1.36339        -2.36586        -1.30555    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98607224     iterations=    12 aa     -1.01610       -0.148760        -1.22269    
guidesymopt> BEST orientation guidesym value     -20.98607224     for aa     -1.016097039       -0.1487604887        -1.222690912     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1207840     RMS=    0.6368792860E-02
guidesymcheck> mean and sd:         0.4751047877        0.3478486844 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4611654035        0.3198633667 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4598547839        2.6984025403       -3.6479767540
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26914 E=    -121.120652494686     steps=   71 RMS= 0.72689E-02 Markov E=    -121.120784034394     t=     1634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26915 E=    -120.215375579778     steps=   83 RMS= 0.78448E-02 Markov E=    -121.120652494686     t=     1634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26916 E=    -121.119931418165     steps=   52 RMS= 0.71531E-02 Markov E=    -121.120652494686     t=     1634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26917 E=    -119.479940656071     steps=   80 RMS= 0.73593E-02 Markov E=    -121.119931418165     t=     1634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26918 E=    -121.121046150205     steps=   55 RMS= 0.70651E-02 Markov E=    -121.119931418165     t=     1634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26919 E=    -120.498812557072     steps=   81 RMS= 0.77303E-02 Markov E=    -121.121046150205     t=     1634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26920 E=    -120.158439350651     steps=   98 RMS= 0.74681E-02 Markov E=    -121.121046150205     t=     1634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26921 E=    -120.635549232446     steps=   68 RMS= 0.69869E-02 Markov E=    -121.121046150205     t=     1634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26922 E=    -119.653366870358     steps=  112 RMS= 0.74353E-02 Markov E=    -121.121046150205     t=     1634.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26923 E=    -119.979504665896     steps=   76 RMS= 0.68886E-02 Markov E=    -121.121046150205     t=     1634.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26924 E=    -120.167453483061     steps=  120 RMS= 0.47151E-02 Markov E=    -121.121046150205     t=     1635.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26925 E=    -121.121727817914     steps=   98 RMS= 0.56356E-02 Markov E=    -121.121046150205     t=     1635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26926 E=    -121.119623731781     steps=   53 RMS= 0.75044E-02 Markov E=    -121.121727817914     t=     1635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26927 E=    -121.120189278724     steps=   56 RMS= 0.66719E-02 Markov E=    -121.119623731781     t=     1635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26928 E=    -120.694176382521     steps=   89 RMS= 0.66681E-02 Markov E=    -121.120189278724     t=     1635.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26929 E=    -120.239180687349     steps=   54 RMS= 0.77961E-02 Markov E=    -121.120189278724     t=     1635.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26930 E=    -119.107202282694     steps=  127 RMS= 0.63665E-02 Markov E=    -121.120189278724     t=     1635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26931 E=    -121.253913056601     steps=   75 RMS= 0.62424E-02 Markov E=    -121.120189278724     t=     1635.3
guidesymopt> initial guidesym value for identity orientation=    -20.49009918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09666407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74161804     iterations=    17 aa    -0.762711        0.731937E-01   -0.865689    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09666407     iterations=    16 aa     -1.26696         2.19717         1.13174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57833525     iterations=    13 aa    -0.753582        0.462912         2.68257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50214883     iterations=    13 aa    -0.595487        -1.10622        -1.51705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48160833     iterations=    10 aa     -1.81229       -0.122762        -1.30858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36681745     iterations=     9 aa     0.994178        -1.48098        0.943869    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09666407     iterations=    10 aa     0.788207         2.10368        0.287859    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09666407     iterations=    11 aa    -0.716850       -0.578433       -0.499220    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09666407     iterations=    22 aa      2.37849        -1.36969        -1.33719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66330838     iterations=    23 aa     0.484949         1.79621         1.82863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50214883     iterations=     7 aa      1.12818       -0.498782         1.39509    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09666407     iterations=    14 aa     -1.11907        0.831891        -2.84722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96616133     iterations=    23 aa    -0.180461        0.870701       -0.607168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84391529     iterations=    10 aa      1.20685        0.890047         2.07081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44991657     iterations=    13 aa     -1.36354       -0.391271         1.12901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31207698     iterations=    14 aa     0.978001        -2.59280       -0.537259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29704125     iterations=     9 aa    -0.680966         1.12915        0.361559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59701751     iterations=     9 aa     0.112947       -0.452680E-01   -0.749743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85378836     iterations=    14 aa    -0.567304        -2.50916       -0.884637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94981799     iterations=    11 aa     0.570300        -2.31136         1.08507    
guidesymopt> BEST orientation guidesym value     -21.09666407     for aa      2.378487942        -1.369692673        -1.337191142     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2539131     RMS=    0.6242368003E-02
guidesymcheck> mean and sd:         0.4408581411        0.2992811335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5584101756        1.5584101756       -3.7758492059
guidesymcheck> mean and sd:         0.4280864139        0.2780281926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3546068782        1.8972322031       -3.5409801951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26932 E=    -120.659627233648     steps=   84 RMS= 0.79384E-02 Markov E=    -121.253913056601     t=     1635.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26933 E=    -119.092536370953     steps=  103 RMS= 0.51810E-02 Markov E=    -121.253913056601     t=     1635.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26934 E=    -119.327852830880     steps=   88 RMS= 0.77247E-02 Markov E=    -121.253913056601     t=     1635.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26935 E=    -120.555476012317     steps=  119 RMS= 0.69081E-02 Markov E=    -121.253913056601     t=     1635.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26936 E=    -120.643413973797     steps=   66 RMS= 0.71696E-02 Markov E=    -121.253913056601     t=     1635.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26937 E=    -120.392533855920     steps=  123 RMS= 0.71627E-02 Markov E=    -121.253913056601     t=     1635.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26938 E=    -120.251699898068     steps=   83 RMS= 0.64294E-02 Markov E=    -121.253913056601     t=     1635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26939 E=    -119.988286603394     steps=   72 RMS= 0.78050E-02 Markov E=    -121.253913056601     t=     1635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26940 E=    -121.254533512135     steps=   64 RMS= 0.64560E-02 Markov E=    -121.253913056601     t=     1635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26941 E=    -121.254551079784     steps=   81 RMS= 0.62343E-02 Markov E=    -121.254533512135     t=     1635.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26942 E=    -121.254055074135     steps=   71 RMS= 0.67057E-02 Markov E=    -121.254551079784     t=     1635.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26943 E=    -121.253750445647     steps=   75 RMS= 0.77591E-02 Markov E=    -121.254055074135     t=     1636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26944 E=    -121.253990554193     steps=   58 RMS= 0.68634E-02 Markov E=    -121.253750445647     t=     1636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26945 E=    -120.973516570728     steps=   82 RMS= 0.53212E-02 Markov E=    -121.253990554193     t=     1636.1
guidesymopt> initial guidesym value for identity orientation=    -20.32437646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62843762    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57395516     iterations=    12 aa    -0.618156        -1.81795         1.83814    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79452756     iterations=    15 aa    -0.394165        -2.43302       -0.820568    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95896521     iterations=    21 aa      1.21453       -0.821449        -2.48454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50814466     iterations=    11 aa     -2.22691        0.368234         2.11120    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95896521     iterations=     9 aa      2.18130        -1.72378         1.61809    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50814466     iterations=    12 aa    -0.595524        -1.39929       -0.442452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79452756     iterations=    13 aa    -0.599109        0.585132        0.207401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50814466     iterations=    12 aa     -1.53581       -0.777278        -1.52290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81489583     iterations=    14 aa     0.339486        0.829735        0.890492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59275556     iterations=    18 aa      1.45509        0.274618         2.39216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35973139     iterations=    16 aa      3.15279        0.170148       -0.119207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79452756     iterations=    19 aa     -1.00024       -0.249793         2.09821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38861549     iterations=     9 aa     0.138710       -0.480343       -0.739059    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95896521     iterations=     6 aa      1.09041        0.247544        -1.08834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45613603     iterations=    14 aa     0.657415         1.95067         1.01443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57395516     iterations=    15 aa    -0.805508         1.67981        -1.71904    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97301810     iterations=    21 aa    -0.214135       -0.977406         1.05580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79452756     iterations=    23 aa      1.58369        -1.67730        0.713452E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97301810     iterations=    35 aa      2.36517       -0.331030       -0.977594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81791287     iterations=     9 aa    -0.700410       -0.811561        -2.55313    
guidesymopt> BEST orientation guidesym value     -20.97301810     for aa    -0.2141346205       -0.9774055559         1.055797869     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9735166     RMS=    0.5321199490E-02
guidesymcheck> mean and sd:         0.4503580758        0.2870769675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532000064        0.3059000785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5511737136        1.9162561117       -3.8533615771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26946 E=    -118.250112543007     steps=   91 RMS= 0.76511E-02 Markov E=    -120.973516570728     t=     1636.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26947 E=    -120.908858586216     steps=   93 RMS= 0.78792E-02 Markov E=    -120.973516570728     t=     1636.2
guidesymopt> initial guidesym value for identity orientation=    -20.31162361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95731481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75928470     iterations=    13 aa     -1.41706       -0.747448        0.754626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44017693     iterations=     8 aa     0.559920         2.37338        0.151067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92139659     iterations=     8 aa      2.30228        0.307020       -0.650966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90870393     iterations=     8 aa    -0.723115        0.693933        -2.25127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92993986     iterations=    22 aa    -0.141531        0.898883       -0.794051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51331524     iterations=     7 aa    -0.522536E-01    0.193015         2.67717    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25574153     iterations=     8 aa      1.25762       -0.903120         1.34429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76530918     iterations=    10 aa     0.559061E-01   -0.903400        -1.68894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90870393     iterations=    13 aa    -0.722332       -0.313626       -0.537866E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75928470     iterations=    10 aa     -1.20827         1.17807        -1.20652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76530918     iterations=    11 aa      2.95156         1.46805        -1.21354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41412508     iterations=     9 aa    -0.202293        -1.13070       -0.952171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94570776     iterations=    14 aa    -0.602772        0.651162       -0.115506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41412508     iterations=    10 aa     0.128723        -1.10180       -0.429442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94570776     iterations=    17 aa    -0.946018        0.958553E-01     1.22929    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95731481     iterations=    11 aa      1.11812        0.479690       -0.698837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75928470     iterations=    11 aa     -1.14404         1.27541        -1.30539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55641549     iterations=     7 aa     -1.34275       -0.364986        0.817853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66310442     iterations=    11 aa     0.582016       -0.310598         1.04871    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49910463     iterations=     8 aa    -0.290688         1.80264        0.629948    
guidesymopt> BEST orientation guidesym value     -20.95731481     for aa    -0.5035031706E-01     1.310442619         1.400602795     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9088586     RMS=    0.7879231215E-02
guidesymcheck> mean and sd:         0.5125044199        0.4777058482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.7008336429        2.7008336429       -3.1594822192
guidesymcheck> mean and sd:         0.4989727604        0.4062106286 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.8383952869        3.6494294393       -3.0068203510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26948 E=    -120.816143988730     steps=   97 RMS= 0.46774E-02 Markov E=    -120.908858586216     t=     1636.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26949 E=    -120.140595918649     steps=   56 RMS= 0.71660E-02 Markov E=    -120.908858586216     t=     1636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26950 E=    -120.908192526246     steps=   64 RMS= 0.70925E-02 Markov E=    -120.908858586216     t=     1636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26951 E=    -120.910290409183     steps=  101 RMS= 0.42817E-02 Markov E=    -120.908192526246     t=     1636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26952 E=    -120.545390291419     steps=   76 RMS= 0.78803E-02 Markov E=    -120.910290409183     t=     1636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26953 E=    -121.082714762890     steps=   78 RMS= 0.66293E-02 Markov E=    -120.910290409183     t=     1636.5
guidesymopt> initial guidesym value for identity orientation=    -20.54250834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84736591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77964291     iterations=    12 aa     0.590116       -0.922904        0.509416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77547865     iterations=    15 aa     0.584254       -0.680408        0.201226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54596590     iterations=    25 aa    -0.510180        -1.60192       -0.205012    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84736591     iterations=    12 aa     0.587519       -0.865886       -0.470806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54596590     iterations=     8 aa      1.76495        0.358419        -1.86591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77964291     iterations=    14 aa     -1.42231       -0.577840        -2.54237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46484576     iterations=     8 aa     0.659296        -2.63121        0.320729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60094218     iterations=    22 aa      1.95257         1.25504        0.224662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60094218     iterations=     7 aa    -0.846017       -0.122157E-01   -0.631668    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98725445     iterations=    11 aa      1.28752        -1.84777       -0.291005E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57742744     iterations=     7 aa     -2.27236        -1.04688        0.942271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52321426     iterations=    11 aa     0.505786         1.39874        -2.35586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84736591     iterations=    11 aa     0.739026E-02    -1.15976        -1.52825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71385895     iterations=    16 aa    -0.339783         2.38073         1.58866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71385895     iterations=     6 aa      1.45964         1.33810        0.483442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34504968     iterations=    12 aa      2.23819         1.01045       -0.960916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37478205     iterations=    14 aa    -0.496573        -2.71143        0.446135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40735960     iterations=     9 aa      2.45542        -1.00791       -0.761012E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99455302     iterations=    13 aa     0.639558        -1.09373         2.24533    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99455302     iterations=    10 aa     0.662970E-02    -1.06872         1.32654    
guidesymopt> BEST orientation guidesym value     -20.99455302     for aa     0.6629701519E-02    -1.068724322         1.326542301     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0827148     RMS=    0.6629296009E-02
guidesymcheck> mean and sd:         0.4106890422        0.2626059529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3702435322        1.3702435322       -3.2689139788
guidesymcheck> mean and sd:         0.4611091910        0.3925331308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.6542045599        4.0244480921       -3.2689139788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26954 E=    -119.758763832221     steps=   96 RMS= 0.79759E-02 Markov E=    -121.082714762890     t=     1636.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26955 E=    -119.303757341644     steps=  119 RMS= 0.72179E-02 Markov E=    -121.082714762890     t=     1636.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26956 E=    -120.775858718882     steps=   78 RMS= 0.79061E-02 Markov E=    -121.082714762890     t=     1636.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26957 E=    -121.011536027059     steps=  108 RMS= 0.63415E-02 Markov E=    -121.082714762890     t=     1636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26958 E=    -120.445827514817     steps=  102 RMS= 0.76561E-02 Markov E=    -121.082714762890     t=     1636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26959 E=    -120.407925060639     steps=   77 RMS= 0.76111E-02 Markov E=    -121.082714762890     t=     1636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26960 E=    -120.779819137187     steps=   63 RMS= 0.72598E-02 Markov E=    -121.082714762890     t=     1636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26961 E=    -120.449430458185     steps=   83 RMS= 0.70729E-02 Markov E=    -121.082714762890     t=     1637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26962 E=    -120.645252020903     steps=   86 RMS= 0.71985E-02 Markov E=    -121.082714762890     t=     1637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26963 E=    -120.576964497095     steps=  114 RMS= 0.68544E-02 Markov E=    -121.082714762890     t=     1637.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26964 E=    -119.249832907880     steps=   93 RMS= 0.55062E-02 Markov E=    -121.082714762890     t=     1637.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26965 E=    -120.722230464696     steps=  115 RMS= 0.78576E-02 Markov E=    -121.082714762890     t=     1637.2
guidesymopt> initial guidesym value for identity orientation=    -20.59504598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76479868    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76479868     iterations=    12 aa     0.150258        -3.05997        0.174667    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12881370     iterations=     9 aa      1.31593       -0.207173        -1.63281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78761682     iterations=    11 aa    -0.468513         2.10781       -0.628881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04805004     iterations=    12 aa      1.84986         1.23900       -0.125919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61786655     iterations=    17 aa     0.669195       -0.866420        0.741696    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19231424     iterations=    13 aa     0.492098        0.899023        0.434275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40804705     iterations=    11 aa     -2.08045         1.86181       -0.819693    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19231424     iterations=    15 aa      1.15026       -0.933090        -2.65624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12881370     iterations=    12 aa      1.33324       -0.521210        -1.99032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78761682     iterations=     7 aa     -1.55876         1.40187        0.109702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36814273     iterations=     8 aa      2.02877         1.16156        0.824241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04805004     iterations=    19 aa     0.403100         2.29705        0.735699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97748611     iterations=    11 aa     0.801341        0.849071        -2.66579    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62122765     iterations=     8 aa     -1.74784        0.347941       -0.908272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76479868     iterations=    14 aa     0.138306        0.223823E-01   -0.916171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76479868     iterations=    13 aa      2.49464        -1.96071        0.206200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43464034     iterations=     9 aa     0.213534        -1.42236        -1.99298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97748611     iterations=    15 aa    -0.986152       -0.643287         2.69355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44711934     iterations=     9 aa     -1.55519        -2.20620       -0.190133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45712877     iterations=     8 aa     -1.27810        0.414927         1.25503    
guidesymopt> BEST orientation guidesym value     -21.19231424     for aa     0.4920975463        0.8990227708        0.4342749876     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7222305     RMS=    0.7857616408E-02
guidesymcheck> mean and sd:         0.4693166178        0.4260442682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.2344901388        2.2344901388       -3.2228306529
guidesymcheck> mean and sd:         0.4466774730        0.4077188835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.3298265146        4.5643166534       -3.2228306529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26966 E=    -119.649584685109     steps=   96 RMS= 0.71958E-02 Markov E=    -120.722230464696     t=     1637.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26967 E=    -120.353628481233     steps=   74 RMS= 0.78800E-02 Markov E=    -120.722230464696     t=     1637.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26968 E=    -119.814468781899     steps=  114 RMS= 0.71092E-02 Markov E=    -120.722230464696     t=     1637.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26969 E=    -119.928769031034     steps=  111 RMS= 0.77265E-02 Markov E=    -120.722230464696     t=     1637.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26970 E=    -119.740108198014     steps=   94 RMS= 0.77684E-02 Markov E=    -120.722230464696     t=     1637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26971 E=    -120.489403408143     steps=   72 RMS= 0.71039E-02 Markov E=    -120.722230464696     t=     1637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26972 E=    -119.779699139574     steps=   72 RMS= 0.77702E-02 Markov E=    -120.722230464696     t=     1637.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26973 E=    -119.624835272312     steps=   73 RMS= 0.57428E-02 Markov E=    -120.722230464696     t=     1637.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26974 E=    -120.035064452064     steps=  117 RMS= 0.65374E-02 Markov E=    -120.722230464696     t=     1637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26975 E=    -120.448740895247     steps=   62 RMS= 0.73319E-02 Markov E=    -120.722230464696     t=     1637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26976 E=    -119.407441154454     steps=  210 RMS= 0.54411E-02 Markov E=    -120.722230464696     t=     1637.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26977 E=    -120.771973804325     steps=   59 RMS= 0.72253E-02 Markov E=    -120.722230464696     t=     1637.9
guidesymopt> initial guidesym value for identity orientation=    -20.60123866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91115749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96516545     iterations=    11 aa     -1.12612        -1.02942        -2.86601    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02610355     iterations=     9 aa      2.40585       -0.676235        -1.19021    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86242001     iterations=    12 aa    -0.186361        -1.08520         1.71327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64375974     iterations=     8 aa      1.01480        0.554586        0.318083    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33593404     iterations=    12 aa     0.445021        0.937091        0.524129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59582563     iterations=     9 aa    -0.992438         1.64542         1.18735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02610355     iterations=    12 aa      1.62314         1.46594       -0.167936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54712538     iterations=    15 aa     -1.30043        0.771358        -1.19792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39843907     iterations=     8 aa     0.108734       -0.467187       -0.881495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91115749     iterations=    10 aa     -1.41305         1.70355        0.856393E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61863001     iterations=     9 aa    -0.635523       -0.533814E-01   -0.896067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54029741     iterations=    22 aa     -1.71835       -0.695182        -1.76605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54029741     iterations=    11 aa     0.285948        -1.51580        0.335815    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33593404     iterations=    11 aa     -2.27136         1.10582        -1.36536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96516545     iterations=    13 aa      1.07008        0.891717         2.60664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03386736     iterations=    17 aa    -0.970776        0.847936E-01     1.61649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39843907     iterations=     9 aa     0.372411       -0.284118        0.473958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61026963     iterations=    11 aa      2.52440         1.25769       -0.216277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50151264     iterations=    11 aa     0.617423        -2.81251       -0.649470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50826211     iterations=     8 aa     0.769636         1.20208       -0.991418E-01
guidesymopt> BEST orientation guidesym value     -21.33593404     for aa     -2.271361907         1.105816160        -1.365363573     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7719738     RMS=    0.7225294034E-02
guidesymcheck> mean and sd:         0.4379551929        0.3639256685 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348790834        0.3643030538 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26978 E=    -120.060214029171     steps=   89 RMS= 0.70276E-02 Markov E=    -120.771973804325     t=     1638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26979 E=    -119.658129682842     steps=  134 RMS= 0.75614E-02 Markov E=    -120.771973804325     t=     1638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26980 E=    -120.381317241730     steps=   75 RMS= 0.61723E-02 Markov E=    -120.771973804325     t=     1638.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26981 E=    -120.887689713425     steps=  104 RMS= 0.78275E-02 Markov E=    -120.771973804325     t=     1638.1
guidesymopt> initial guidesym value for identity orientation=    -20.60659091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96586022    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05536154     iterations=    14 aa      1.69328         1.33349       -0.242352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28297159     iterations=    12 aa     0.286231        -2.26507        0.969265    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28297159     iterations=     8 aa     0.985807        0.398600       -0.839113    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28297159     iterations=    12 aa      1.66087        -2.01238         1.45636    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28297159     iterations=    11 aa     -2.32510        0.389932        -1.12993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76131349     iterations=     8 aa    -0.834420       -0.912084        0.774166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53053498     iterations=    10 aa    -0.472862       -0.113402        0.885894    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28297159     iterations=     9 aa     0.154300         1.07327         1.05419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09795604     iterations=    15 aa    -0.317776         1.03048         2.11348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45782607     iterations=    14 aa    -0.964271        -1.06154       -0.412512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60485708     iterations=    12 aa    -0.704887        0.641828        -2.61579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76778021     iterations=    12 aa     -2.00561        0.939622         1.00786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32059353     iterations=     5 aa      1.70991        0.311531         1.37615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72399202     iterations=    11 aa     -3.24135        0.288051E-01   -0.837682E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45681920     iterations=    12 aa     -1.07947       -0.339830         1.41169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99236245     iterations=     9 aa     0.573665         2.32835       -0.889782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93312610     iterations=    10 aa      2.31200       -0.582991        0.731014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89184531     iterations=    10 aa      1.84030        -1.52936        0.665133E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37458833     iterations=    13 aa    -0.238392         1.41045        -1.24588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96586022     iterations=     9 aa     0.759748       -0.622303        0.170658    
guidesymopt> BEST orientation guidesym value     -21.28297159     for aa      1.660873401        -2.012379142         1.456356021     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8876897     RMS=    0.7827495979E-02
guidesymcheck> mean and sd:         0.4694849088        0.4173684297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7276935058        1.7276935058       -3.3647392061
guidesymcheck> mean and sd:         0.4394488373        0.3781343997 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26982 E=    -119.831721898901     steps=  102 RMS= 0.67360E-02 Markov E=    -120.887689713425     t=     1638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26983 E=    -120.765180403973     steps=   66 RMS= 0.69950E-02 Markov E=    -120.887689713425     t=     1638.3
guidesymopt> initial guidesym value for identity orientation=    -20.48399592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85907246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49398451     iterations=     9 aa     0.495674        0.260976        -1.35640    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98210809     iterations=    10 aa     -1.47450        -2.30558        -1.36131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63515278     iterations=     8 aa     -1.67707        -1.72188         1.55988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26543182     iterations=    12 aa     -2.62033       -0.240803        0.448523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88455067     iterations=     6 aa      1.55297         1.47916       -0.175092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44937738     iterations=    13 aa    -0.911468        -1.39374       -0.847723    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98210809     iterations=    13 aa    -0.906728       -0.998198         2.69158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85907246     iterations=    13 aa    -0.412012        -1.08279        -2.10398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49398451     iterations=     9 aa     0.280604E-02    0.529807        0.754524    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61338028     iterations=    14 aa     -1.53949        0.262854       -0.344866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57558345     iterations=    12 aa    -0.605885        -2.54661        0.475839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25127431     iterations=     9 aa     -2.05308       -0.285837        0.279821E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58876057     iterations=     7 aa     -1.16112        -2.82606        0.968779E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41691059     iterations=    11 aa      2.86550        0.631405        0.315554    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98210809     iterations=     9 aa     0.559323         1.13096        -2.47227    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98210809     iterations=    17 aa      2.33645        0.527875        0.927306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50373017     iterations=     9 aa    -0.184363       -0.679704         1.40066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61338028     iterations=    14 aa     0.581963         1.86361         1.79780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88455067     iterations=    15 aa      1.81709         1.17755       -0.390622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88455067     iterations=    11 aa    -0.990238       -0.358207        -1.02734    
guidesymopt> BEST orientation guidesym value     -20.98210809     for aa    -0.9067276969       -0.9981977901         2.691577923     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7651804     RMS=    0.6994972733E-02
guidesymcheck> mean and sd:         0.4640256598        0.3656888024 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4558188003        0.3512769478 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26984 E=    -120.803937059609     steps=   71 RMS= 0.68573E-02 Markov E=    -120.765180403973     t=     1638.4
guidesymopt> initial guidesym value for identity orientation=    -20.44746032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76335029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26474450     iterations=    20 aa     -1.26358        0.513012        0.437491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44506204     iterations=    10 aa      1.83901        -1.04145        -1.15580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26474450     iterations=    10 aa     -1.08852        0.799330        0.203715E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22632497     iterations=     8 aa      1.51593        0.924535        -2.50124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74924041     iterations=    10 aa      1.97653         1.94187        -1.27641    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78425866     iterations=     8 aa     0.451883        -1.12532         1.87458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24215150     iterations=    12 aa    -0.750915         2.58032       -0.560906    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78425866     iterations=    12 aa     -1.20369        0.173633        -1.88905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33397938     iterations=    10 aa    -0.252590       -0.365487       -0.150483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55518614     iterations=     9 aa     -2.57375       -0.412477       -0.405110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24377300     iterations=     8 aa    -0.294370       -0.776508         2.30186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96999762     iterations=    12 aa     -1.11234        -2.19180       -0.447780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74924041     iterations=    14 aa      1.04464        0.758410         2.78366    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78425866     iterations=     9 aa     0.542519        -1.11842         1.99487    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04670684     iterations=    10 aa     -1.26897        -1.55848        0.226472E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99780753     iterations=    16 aa    -0.676071        0.629835       -0.170475    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04670684     iterations=    13 aa      1.32550       -0.858675        -2.46626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42779891     iterations=    10 aa    -0.269102        0.385238E-01     1.05990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58129784     iterations=    10 aa     -1.46546       -0.533025        0.496933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56950355     iterations=    12 aa     0.397611E-01    0.106334         1.07372    
guidesymopt> BEST orientation guidesym value     -21.04670684     for aa      1.325497350       -0.8586753811        -2.466262134     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8039371     RMS=    0.6857290472E-02
guidesymcheck> mean and sd:         0.4514681363        0.4708687124 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.8408953102        2.8408953102       -2.9347610384
guidesymcheck> mean and sd:         0.4510884711        0.4062556773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.8414934606        3.5819615149       -3.5484519865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26985 E=    -120.804032319145     steps=   56 RMS= 0.63565E-02 Markov E=    -120.803937059609     t=     1638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26986 E=    -120.651925590010     steps=   79 RMS= 0.73783E-02 Markov E=    -120.804032319145     t=     1638.5
guidesymopt> initial guidesym value for identity orientation=    -20.35817833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75600753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31337655     iterations=    10 aa     -2.23558        -1.58003       -0.410893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34829982     iterations=    10 aa    -0.636465         1.53707        0.521992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41328726     iterations=    15 aa     -2.51360       -0.201749         1.05516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23755960     iterations=    18 aa      1.41727         1.02522        -2.08077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32735709     iterations=    12 aa     -1.77222       -0.615146E-01   -0.792909E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80038574     iterations=     8 aa     0.146165        -2.40099       -0.856779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32735709     iterations=     8 aa    -0.440014         2.29938        -1.90115    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79880053     iterations=    11 aa     -1.34886        0.512931        -2.32404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16936595     iterations=     9 aa      2.40533         1.71213        0.793214    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79880053     iterations=    21 aa     0.770206        -1.12685         2.10854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19322301     iterations=    13 aa     -1.17455        0.595483         1.08177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32735709     iterations=    13 aa      1.35017       -0.334825       -0.556515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41328726     iterations=    31 aa    -0.485449       -0.942174        -1.93417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13804381     iterations=    12 aa    -0.323757       -0.266291        -2.03950    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80038574     iterations=     9 aa    -0.906572        0.189719        0.869306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26805714     iterations=     7 aa    -0.297018         1.11148        0.743398    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98317534     iterations=    11 aa     -2.26624        0.217309        -1.15256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26805714     iterations=     8 aa      1.31252        -1.73428        0.982260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39600217     iterations=    35 aa     0.959520E-01    -1.16219        -1.53654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32735709     iterations=    11 aa     -1.45833        -1.13543        0.816543    
guidesymopt> BEST orientation guidesym value     -20.98317534     for aa     -2.266244306        0.2173088118        -1.152558803     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6519256     RMS=    0.7378317342E-02
guidesymcheck> mean and sd:         0.4817214335        0.4676856923 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        2.0600923437        2.0600923437       -3.2770717682
      21        2.5873388965        2.5873388965       -3.1063965952
guidesymcheck> suggest replacing atom       21 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26987 E=     -120.4393980568 steps=   97 RMS= 0.75693E-02                               t=     1638.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      26988 E=     -119.7482131911 steps=   49 RMS= 0.70979E-02                               t=     1638.6
guidesymcheck> mean and sd:         0.4728047253        0.4341492871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.1356842862        4.1957766298       -2.9743726919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26989 E=    -119.352714518986     steps=  113 RMS= 0.66528E-02 Markov E=    -120.651925590010     t=     1638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26990 E=    -120.598925128344     steps=  104 RMS= 0.61840E-02 Markov E=    -120.651925590010     t=     1638.7
guidesymopt> initial guidesym value for identity orientation=    -20.55258675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61817585    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93529570     iterations=    12 aa     -1.16215        0.842490        -2.73952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77294969     iterations=     8 aa      1.07280        0.100976       -0.161803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71873041     iterations=     9 aa     0.442559       -0.823433       -0.822576E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39209855     iterations=    13 aa    -0.117187         1.15816         1.46833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63137602     iterations=    12 aa     -2.46708         2.02694       -0.684585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87344470     iterations=    19 aa      1.19343        0.426967         1.92855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38601255     iterations=    13 aa    -0.398905        0.326832        0.443896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46586695     iterations=    14 aa     -2.48310        0.461970        0.233298    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39209855     iterations=    12 aa      1.06351        -2.18073         1.29179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60955125     iterations=    15 aa      2.09253       -0.158686         1.59997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61817585     iterations=    20 aa     0.106568       -0.587786E-02    0.528373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79818968     iterations=    16 aa    -0.545346         1.39887        0.535518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61817585     iterations=    13 aa     -3.03991        0.578878E-01    0.475126E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39209855     iterations=    10 aa     0.836383E-01     1.11466         1.15700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00339988     iterations=    10 aa      1.31411        -1.84160       -0.270754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54007576     iterations=     8 aa    -0.213095        -1.98212         1.63561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98396737     iterations=     8 aa      1.72393         1.19370       -0.532980    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39209855     iterations=     9 aa     0.887330        0.581173       -0.497194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22569177     iterations=     8 aa     -1.03443        -2.34813       -0.434158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79818968     iterations=    11 aa     -1.60588        -1.04955        -1.50158    
guidesymopt> BEST orientation guidesym value     -21.39209855     for aa      1.063510186        -2.180733529         1.291791906     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5989251     RMS=    0.6183954251E-02
guidesymcheck> mean and sd:         0.4113468907        0.3015836261 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4114725725        0.3057452524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26991 E=    -118.979291043729     steps=  112 RMS= 0.64238E-02 Markov E=    -120.598925128344     t=     1638.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26992 E=    -119.762818366454     steps=   64 RMS= 0.78023E-02 Markov E=    -120.598925128344     t=     1638.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26993 E=    -119.924960056697     steps=  160 RMS= 0.79072E-02 Markov E=    -120.598925128344     t=     1638.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26994 E=    -121.057162950151     steps=  102 RMS= 0.68040E-02 Markov E=    -120.598925128344     t=     1639.0
guidesymopt> initial guidesym value for identity orientation=    -20.36582332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54427503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42213666     iterations=     9 aa     -2.05331        0.929299         1.02291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31288670     iterations=     8 aa    -0.936286         1.86737        -1.56745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07311712     iterations=    12 aa     0.381271       -0.315540        0.480609    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58079448     iterations=     9 aa     -2.12872       -0.405508        -2.01253    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76376573     iterations=    34 aa      2.14440        0.515358       -0.899703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29957827     iterations=    11 aa    -0.100413E-01     2.54660       -0.711860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91406466     iterations=    12 aa     -2.12595       -0.570781         1.94987    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76376573     iterations=    18 aa    -0.904802       -0.620406       -0.707011    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19725727     iterations=    15 aa     -2.30317        0.280728        -1.11385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76376573     iterations=    11 aa     -1.06050       -0.412019        -1.11840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56596019     iterations=    11 aa    -0.329993         2.19769       -0.798888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54427503     iterations=     8 aa    -0.281023        -3.12971        0.137553    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19725727     iterations=    17 aa    -0.694130        -2.00892        0.458607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29957827     iterations=    13 aa    -0.439766         2.45438       -0.573157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76376573     iterations=    12 aa    -0.550336         2.16300        0.974348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58079448     iterations=    10 aa     -2.06207       -0.505895        -1.95517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30155435     iterations=     8 aa     0.948736E-02     1.06598        0.242620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05655984     iterations=    10 aa      1.05908         1.22286        0.337091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53780110     iterations=    11 aa    -0.969952        -1.34657         1.36853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47221098     iterations=     5 aa     0.166131        -2.70988        0.233110    
guidesymopt> BEST orientation guidesym value     -21.19725727     for aa    -0.6941304768        -2.008917786        0.4586067178     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0571630     RMS=    0.6804040730E-02
guidesymcheck> mean and sd:         0.4253287062        0.3273113515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4286381353        1.4286381353       -3.5512703214
guidesymcheck> mean and sd:         0.4045744590        0.2859894948 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26995 E=    -119.801435155872     steps=   92 RMS= 0.78617E-02 Markov E=    -121.057162950151     t=     1639.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26996 E=    -119.600176622384     steps=  159 RMS= 0.77993E-02 Markov E=    -121.057162950151     t=     1639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26997 E=    -119.885183309793     steps=   69 RMS= 0.73166E-02 Markov E=    -121.057162950151     t=     1639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26998 E=    -121.054829102547     steps=   66 RMS= 0.74611E-02 Markov E=    -121.057162950151     t=     1639.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      26999 E=    -120.115645617058     steps=   81 RMS= 0.72800E-02 Markov E=    -121.054829102547     t=     1639.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27000 E=    -119.948925699049     steps=   74 RMS= 0.73140E-02 Markov E=    -121.054829102547     t=     1639.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27001 E=    -119.996109079559     steps=   66 RMS= 0.49834E-02 Markov E=    -121.054829102547     t=     1639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27002 E=    -120.677808451018     steps=   94 RMS= 0.72671E-02 Markov E=    -121.054829102547     t=     1639.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27003 E=    -121.098788786054     steps=  104 RMS= 0.74857E-02 Markov E=    -121.054829102547     t=     1639.5
guidesymopt> initial guidesym value for identity orientation=    -20.32750956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44061940    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69269585     iterations=     7 aa     -1.04056        0.117366         1.39218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33666215     iterations=     9 aa     0.535181        -2.70175        0.325409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49772197     iterations=    10 aa     -2.35936        0.423757         1.24749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26063341     iterations=    25 aa     -1.67733         1.44842       -0.362912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03551275     iterations=     8 aa      1.63062        0.181281       -0.822332    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69269585     iterations=    13 aa     -1.04910        0.935545E-01     1.43439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97551086     iterations=    16 aa      2.46461        -1.15243        0.774744    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08916464     iterations=    12 aa      1.20051       -0.233672        -1.84257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42093798     iterations=    22 aa      1.15191       -0.335104E-01     1.36655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32136967     iterations=     6 aa      1.09543        0.314957        0.266220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21870649     iterations=    15 aa     0.990334E-01   -0.247751        0.604326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49772197     iterations=    11 aa     -1.17227         1.76160        0.378306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49772197     iterations=    13 aa     0.212541        -1.02729       -0.124601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32136967     iterations=     9 aa     -1.82038         1.06245       -0.823217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66552274     iterations=     7 aa     -1.23842         2.10930         1.28995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28901322     iterations=    16 aa     -1.07353        -1.02906        0.890141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66552274     iterations=    12 aa      1.90901        0.990254       -0.521678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21870649     iterations=     7 aa     0.342175       -0.749339E-01     2.53886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26063341     iterations=     8 aa     -2.12963       -0.990263        0.884753    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08916464     iterations=    13 aa      1.84502        -1.92943         1.51391    
guidesymopt> BEST orientation guidesym value     -21.08916464     for aa      1.200509496       -0.2336724186        -1.842567154     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0987888     RMS=    0.7485701967E-02
guidesymcheck> mean and sd:         0.4171104190        0.2832401273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4387234560        0.3172659324 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4160766782        2.3067800634       -3.6022430131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27004 E=    -121.097950375227     steps=   73 RMS= 0.65502E-02 Markov E=    -121.098788786054     t=     1639.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27005 E=    -120.705002757408     steps=   98 RMS= 0.76826E-02 Markov E=    -121.097950375227     t=     1639.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27006 E=    -120.119860574191     steps=   92 RMS= 0.75932E-02 Markov E=    -121.097950375227     t=     1639.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27007 E=    -121.070755726192     steps=   78 RMS= 0.50247E-02 Markov E=    -121.097950375227     t=     1639.7
guidesymopt> initial guidesym value for identity orientation=    -20.41568981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52498947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35937322     iterations=    15 aa     0.949353       -0.165906       -0.581804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45764967     iterations=     8 aa     0.271535        0.805324E-02    -2.59922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30464948     iterations=     8 aa      1.33464       -0.361578       -0.528329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49876798     iterations=     7 aa     -1.84668         1.04865        0.281787    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75772319     iterations=    17 aa     0.802740        -1.09070         2.28286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38694655     iterations=    16 aa      1.21793         1.43664        0.442639E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72574648     iterations=    10 aa    -0.776711        0.583576        0.406131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72574648     iterations=    10 aa      2.12586       -0.717647        0.602933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34698341     iterations=    10 aa      1.67174       -0.628714       -0.865943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49876798     iterations=    10 aa     0.175868        -1.08861        -1.19014    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15350498     iterations=    18 aa     -2.19405       -0.310368       -0.812084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75772319     iterations=     8 aa     0.216215         2.16622        0.654281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10267553     iterations=    14 aa     0.945632        -1.55192       -0.570137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35937322     iterations=    12 aa     0.607335        0.862200         1.49436    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15350498     iterations=    17 aa      1.16755       -0.322622E-01    -1.55365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46285160     iterations=    14 aa     0.924947       -0.462498         1.15590    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15350498     iterations=     9 aa    -0.831698        -1.95908        0.397649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24593294     iterations=     9 aa      1.54216        -1.92219       -0.693339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49876798     iterations=    12 aa     -2.27566       -0.298770         1.00484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75772319     iterations=    10 aa     -1.22618        0.181347        -1.90015    
guidesymopt> BEST orientation guidesym value     -21.15350498     for aa     -2.194047265       -0.3103683576       -0.8120840072     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0707557     RMS=    0.5024725125E-02
guidesymcheck> mean and sd:         0.4303572714        0.3185253533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4206135051        0.3111609629 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4696078556        2.8443044473       -3.6097678073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27008 E=    -119.837525019293     steps=  100 RMS= 0.69669E-02 Markov E=    -121.070755726192     t=     1639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27009 E=    -121.098239508910     steps=   72 RMS= 0.78812E-02 Markov E=    -121.070755726192     t=     1639.9
guidesymopt> initial guidesym value for identity orientation=    -20.34213398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43436389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29848712     iterations=     9 aa      1.26468        -2.10560        -1.65229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29848712     iterations=     9 aa     -1.20622       -0.111748       -0.503157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15488497     iterations=    10 aa     0.796929         2.58436         1.48672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37857188     iterations=    19 aa     0.616405       -0.762866        0.314807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37561373     iterations=    12 aa     -2.17827        0.277853        0.778547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24677802     iterations=     9 aa     0.151913E-01     1.94754         2.35928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07803775     iterations=    10 aa     -1.71498       -0.380549         1.53498    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48906116     iterations=    11 aa    -0.894432        0.426119        -1.60455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34774215     iterations=     7 aa      1.62817        0.878639        -2.15148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24811673     iterations=    12 aa      1.75497         1.65318       -0.228711E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19327438     iterations=     9 aa      2.13011         1.20884        0.612722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91962959     iterations=     7 aa    -0.940429       -0.878254        -1.47177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28732713     iterations=    18 aa     0.352424E-01    -1.88136         2.12280    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69902530     iterations=    13 aa      2.39659        0.311114         1.05137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28732713     iterations=     9 aa      1.57055        0.702309        0.295753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37857188     iterations=    13 aa    -0.874338       -0.919152        -2.28083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37561373     iterations=    26 aa      1.16705         2.20045        -1.37427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34774215     iterations=    17 aa     -1.07322        0.988043        0.876706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19327438     iterations=     9 aa      2.13972        -1.04221       -0.307690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44896703     iterations=     9 aa     0.548867         1.43945       -0.711089    
guidesymopt> BEST orientation guidesym value     -20.69902530     for aa      2.396592645        0.3111141409         1.051371559     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0982395     RMS=    0.7881213775E-02
guidesymcheck> mean and sd:         0.5036912871        0.3765837386 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.7318809195        1.7318809195       -3.4475130420
      26        1.7826627372        1.7826627372       -3.7230411939
guidesymcheck> suggest replacing atom       26 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27010 E=     -119.9241020006 steps=   69 RMS= 0.69974E-02                               t=     1640.0
guidesymcheck> suggest replacing atom       21 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27011 E=     -120.7070611910 steps=   82 RMS= 0.50858E-02                               t=     1640.0
guidesymcheck> mean and sd:         0.5269338819        0.4671499282 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.7833435186        4.5152244381       -3.3384078823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27012 E=    -121.000685451392     steps=   83 RMS= 0.59697E-02 Markov E=    -121.098239508910     t=     1640.1
guidesymopt> initial guidesym value for identity orientation=    -20.38975625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47812760    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03607744     iterations=    12 aa     -1.82268         2.05057       -0.316694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43514152     iterations=    15 aa     -1.72354        -1.02408        -1.62574    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65313628     iterations=    12 aa    -0.804104         2.25932         1.17893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03607744     iterations=    11 aa     0.411813       -0.165043       -0.147259    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86135590     iterations=     8 aa     0.953953        0.385157       -0.797625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20016569     iterations=     8 aa      1.80442         1.83321        0.198102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65313628     iterations=    17 aa    -0.328913       -0.994002        0.751059    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12362207     iterations=     7 aa    -0.173474       -0.723307       -0.658342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78434100     iterations=    13 aa     -1.89525        -1.91402        -1.34954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78434100     iterations=    16 aa      2.33180       -0.294820        0.851570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65313628     iterations=     9 aa    -0.123896        -1.07513         1.12074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41936304     iterations=    10 aa     -2.26646        0.503275        0.953940    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96443123     iterations=     8 aa     -1.12549         2.36030       -0.423090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43514152     iterations=    18 aa     0.246039         1.45125       -0.449071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78434100     iterations=    13 aa      1.76782        -1.34477        0.303348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30219497     iterations=    18 aa     -2.17234       -0.163681       -0.208823E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25830748     iterations=    11 aa    -0.148557        -2.28465         1.96003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78434100     iterations=    15 aa    -0.952272        0.294238         1.15019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26014077     iterations=     8 aa      1.49165       -0.576752       -0.607082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78434100     iterations=    22 aa     0.167293         1.02664        -1.48670    
guidesymopt> BEST orientation guidesym value     -20.86135590     for aa     0.9539530293        0.3851572309       -0.7976254850     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0006855     RMS=    0.5969669924E-02
guidesymcheck> mean and sd:         0.4359126973        0.3074594458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4720799952        1.4720799952       -3.7445927024
guidesymcheck> mean and sd:         0.4843666303        0.4040608263 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.6992991748        2.8588491137       -3.2137287982
       8        1.8622301153        2.9023838385       -2.5751451321
guidesymcheck> suggest replacing atom        8 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27013 E=     -121.0006360593 steps=   38 RMS= 0.49209E-02                               t=     1640.1
guidesymcheck> suggest replacing atom        3 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27014 E=     -120.6245168259 steps=   93 RMS= 0.56660E-02                               t=     1640.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27015 E=    -120.512505990894     steps=   63 RMS= 0.71992E-02 Markov E=    -121.000685451392     t=     1640.2
guidesymopt> initial guidesym value for identity orientation=    -20.17668505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58869985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03572914     iterations=     8 aa    -0.623607        0.415532        -2.77278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12613985     iterations=     8 aa     0.724152         1.77506         1.64351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04738977     iterations=    14 aa    -0.223320         1.46122        -1.14655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83622337     iterations=     6 aa     0.375982        -1.13601        0.604475    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98142418     iterations=     7 aa     0.454548        -2.32871        0.998453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25335417     iterations=    14 aa     -2.40343         2.04235       -0.109680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14866030     iterations=    10 aa      1.69143         1.47307        0.268701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67235805     iterations=    11 aa      1.16062        0.898381        -2.89943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67235805     iterations=    12 aa     0.650935        -2.15028       -0.468424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94623038     iterations=     9 aa     -1.69480        0.665453       -0.711781E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98142418     iterations=    15 aa      2.17227        -1.79250         1.48127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07627414     iterations=     7 aa     -1.01971       -0.127835        -2.79365    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98142418     iterations=     9 aa     -2.19317         1.55310        -1.40508    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98142418     iterations=    10 aa     0.311656        0.945640        0.762659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32857458     iterations=    13 aa     0.929447         1.32685         2.87450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12542878     iterations=    13 aa     0.654815       -0.565507E-01    -1.60683    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98142418     iterations=    31 aa     0.820655        0.534652       -0.478191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32857458     iterations=    11 aa     -1.84982         1.04901        0.220491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19472940     iterations=     8 aa      2.20411         1.57879        -1.34690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67235805     iterations=     8 aa    -0.602388        0.716095       -0.369287E-01
guidesymopt> BEST orientation guidesym value     -20.98142418     for aa     -2.193166377         1.553104770        -1.405080131     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5125060     RMS=    0.7199153535E-02
guidesymcheck> mean and sd:         0.4544117321        0.3772241262 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7258337348        1.7258337348       -3.6059618581
       3        1.8561788958        1.8561788958       -2.7681785627
guidesymcheck> suggest replacing atom        3 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27016 E=     -120.3877111560 steps=   47 RMS= 0.78752E-02                               t=     1640.3
guidesymcheck> suggest replacing atom       36 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27017 E=     -119.9295029625 steps=  102 RMS= 0.73242E-02                               t=     1640.3
guidesymcheck> mean and sd:         0.4436269464        0.3513748543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8852621830        1.9097986711       -3.7553157948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27018 E=    -119.560193140387     steps=   71 RMS= 0.58406E-02 Markov E=    -120.512505990894     t=     1640.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27019 E=    -120.714034299447     steps=   89 RMS= 0.62955E-02 Markov E=    -120.512505990894     t=     1640.4
guidesymopt> initial guidesym value for identity orientation=    -20.14051389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65023360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33880727     iterations=    25 aa      1.00565        0.738039       -0.288906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52327745     iterations=    20 aa      2.32510        0.857019         1.19514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11280463     iterations=     6 aa     0.772033         1.86031         1.53862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87886066     iterations=    11 aa     0.195048         1.83231        -2.21832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65023360     iterations=    18 aa    -0.972566        -1.94624        0.303372    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65023360     iterations=    15 aa     0.867392        0.493740       -0.597972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52327745     iterations=    16 aa    -0.467981        0.869141       -0.526179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74112294     iterations=     9 aa     -2.45175        0.929429       -0.163622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93384691     iterations=    11 aa     -2.46756       -0.906208        -1.39302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90693570     iterations=    10 aa     -1.32328       -0.560472       -0.384153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17438799     iterations=    10 aa    -0.656310         1.13207        -2.69890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93384691     iterations=     6 aa      1.45765        0.270346        -2.75404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83896855     iterations=    10 aa    -0.266539E-01     1.13299        -2.75784    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65023360     iterations=    12 aa     -2.20085       -0.474649       -0.709914    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65023360     iterations=    17 aa      1.12461       -0.108197        -1.70629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78635763     iterations=     6 aa    -0.385151        -1.40499         2.57763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14996427     iterations=     8 aa     0.978468         2.16279       -0.962811    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65023360     iterations=    12 aa     -1.82407        -1.18658       -0.306506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52327745     iterations=    11 aa     0.823130         1.08748        -2.54768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93398916     iterations=    11 aa      2.23183         1.42860       -0.908071    
guidesymopt> BEST orientation guidesym value     -20.65023360     for aa     -1.824067548        -1.186579645       -0.3065059547     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7140343     RMS=    0.6295493895E-02
guidesymcheck> mean and sd:         0.4543640951        0.3095105823 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4394874907        0.2832848715 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27020 E=    -121.084359913523     steps=  126 RMS= 0.72893E-02 Markov E=    -120.714034299447     t=     1640.5
guidesymopt> initial guidesym value for identity orientation=    -20.17475256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34315544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34315544     iterations=     8 aa      3.00770         1.19451       -0.541750E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50513087     iterations=    10 aa    -0.864969        -2.03799        0.425600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34315544     iterations=     7 aa     0.755173E-01    0.599278E-01    0.655692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28946932     iterations=    15 aa    -0.654383       -0.727086        0.197938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50513087     iterations=    16 aa    -0.603209        -2.15726        0.566173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28946932     iterations=    17 aa      2.05953        0.765052       -0.426979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04914000     iterations=    10 aa      1.26272        -1.74365         1.63878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90797421     iterations=     9 aa    -0.580014       -0.140062       -0.564015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65700641     iterations=    10 aa      1.99436        0.298131        -1.52983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97893041     iterations=     8 aa     0.636564E-01     2.24531         1.44915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28946932     iterations=    11 aa    -0.911279       -0.393146       -0.593156    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89087223     iterations=     9 aa    -0.551514         2.00525        -1.65472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88755249     iterations=     9 aa     0.450923        0.745044         2.93511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21115843     iterations=    14 aa     -2.27476        -1.59404       -0.477522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03338373     iterations=    18 aa     0.359686        -1.17343       -0.665243    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13601612     iterations=     7 aa     0.266326         1.53833       -0.206262    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50513087     iterations=    15 aa     -2.13054       -0.674934       -0.541859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95597160     iterations=     9 aa     -2.40731         1.66774        0.431489    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50513087     iterations=    14 aa     0.221195        -2.34818        0.941298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28946932     iterations=    13 aa      1.92133        -1.94650        -1.45086    
guidesymopt> BEST orientation guidesym value     -20.50513087     for aa     0.2211951331        -2.348175762        0.9412984999     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0843599     RMS=    0.7289262773E-02
guidesymcheck> mean and sd:         0.4857632619        0.3001961843 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4940661646        0.3352510879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6900010534        2.4329719665       -2.4467073986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27021 E=    -119.218104329761     steps=   76 RMS= 0.65637E-02 Markov E=    -121.084359913523     t=     1640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27022 E=    -120.163088172386     steps=   64 RMS= 0.61161E-02 Markov E=    -121.084359913523     t=     1640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27023 E=    -121.090683213026     steps=   69 RMS= 0.72939E-02 Markov E=    -121.084359913523     t=     1640.7
guidesymopt> initial guidesym value for identity orientation=    -20.21163584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22291108    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65771722     iterations=    21 aa     -1.29921        -2.23676        -1.21489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89998619     iterations=    11 aa     0.941641       -0.485300         1.07691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50482368     iterations=     8 aa      1.08052       -0.866035        -2.64396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65771722     iterations=    13 aa    -0.311166        -2.36691       -0.889512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75286227     iterations=     9 aa     0.319465       -0.636807        -1.19464    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65771722     iterations=    18 aa     -1.02653        0.226548E-01     1.52689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82588884     iterations=    17 aa    -0.851603       -0.775864         1.77307    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65771722     iterations=    10 aa     -1.02110        0.407211E-01     1.49461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50482368     iterations=    12 aa      1.12201       -0.476540        -2.18476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22291108     iterations=    16 aa      1.54193         2.73160       -0.333037E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50482368     iterations=    12 aa     -1.20723        0.952322         2.93374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50482368     iterations=    16 aa     0.362386        0.915445        0.712732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68113488     iterations=     8 aa     0.610769       -0.893725        -1.37078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68175095     iterations=    23 aa     0.554138E-01     2.72285       -0.457190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79783811     iterations=    26 aa      2.95082        0.246320        -1.13052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97133475     iterations=    13 aa      1.61922       -0.942041         1.60807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50482368     iterations=    21 aa    -0.195994         1.09076         1.71797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93822537     iterations=     8 aa     -1.83897         2.31009        0.667250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10037757     iterations=     8 aa     -1.21795       -0.927649        0.929388    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65771722     iterations=    14 aa    -0.773542        0.516313        0.485903    
guidesymopt> BEST orientation guidesym value     -20.65771722     for aa    -0.3111664192        -2.366908867       -0.8895118983     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0906832     RMS=    0.7293870397E-02
guidesymcheck> mean and sd:         0.5081853171        0.4937179491 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.1405702441        3.1405702441       -3.5294440508
guidesymcheck> mean and sd:         0.4808632749        0.4195990339 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.3438404286        5.4844106727       -3.5294440508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27024 E=    -118.546961641672     steps=   86 RMS= 0.68542E-02 Markov E=    -121.090683213026     t=     1640.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27025 E=    -120.232542517079     steps=  116 RMS= 0.70666E-02 Markov E=    -121.090683213026     t=     1640.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27026 E=    -120.332561003954     steps=   76 RMS= 0.60674E-02 Markov E=    -121.090683213026     t=     1640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27027 E=    -119.040173428197     steps=  114 RMS= 0.79437E-02 Markov E=    -121.090683213026     t=     1640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27028 E=    -120.928351488346     steps=   60 RMS= 0.52134E-02 Markov E=    -121.090683213026     t=     1641.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27029 E=    -121.056834929966     steps=  106 RMS= 0.68713E-02 Markov E=    -121.090683213026     t=     1641.0
guidesymopt> initial guidesym value for identity orientation=    -19.91370690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56074941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64626230     iterations=     9 aa     -1.34912       -0.315105E-01   -0.620210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97210777     iterations=     8 aa      2.27349        -1.57049        -1.50595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.57960878     iterations=    20 aa     -1.80522       -0.248707       -0.715455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67350301     iterations=     8 aa     0.964847         2.27252         1.39736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85857187     iterations=    15 aa      1.00160       -0.384889        0.576724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85857187     iterations=     9 aa     -2.01358        0.653893        0.448798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60324612     iterations=     8 aa    -0.355658        -1.62363       -0.506128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82447849     iterations=    14 aa     -2.07353        0.817619        0.480729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.45840297     iterations=     8 aa      1.29184       -0.376829       -0.862924    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56074941     iterations=     9 aa     0.468399        0.853827        0.438270    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56074941     iterations=    16 aa     0.661237        0.703282       -0.272467E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63890004     iterations=     9 aa      2.28653        -1.49366       -0.767157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14085884     iterations=    16 aa    -0.363467        -2.37787        -1.01771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.47656386     iterations=    13 aa     -1.07274         1.40395       -0.508364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.46268025     iterations=    13 aa     0.747442       -0.211393        -2.96231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85857187     iterations=     9 aa     -1.28651         1.65576       -0.272221    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71191351     iterations=     8 aa     -1.36877       -0.747032        0.679317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97210777     iterations=    10 aa    -0.853299         2.20543         1.06176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94931979     iterations=    13 aa      2.20170         2.23449       -0.550455E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14085884     iterations=    11 aa      1.90495         2.05559         1.44454    
guidesymopt> BEST orientation guidesym value     -20.56074941     for aa      1.129139294       -0.2912453928        -1.966360844     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0568349     RMS=    0.6871339117E-02
guidesymcheck> mean and sd:         0.4327972226        0.3005464760 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4336434734        0.2913206332 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27030 E=    -120.240477757776     steps=   91 RMS= 0.64063E-02 Markov E=    -121.056834929966     t=     1641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27031 E=    -119.315691124235     steps=   67 RMS= 0.65591E-02 Markov E=    -121.056834929966     t=     1641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27032 E=    -120.863455716672     steps=  101 RMS= 0.65418E-02 Markov E=    -121.056834929966     t=     1641.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27033 E=    -119.335688472995     steps=  144 RMS= 0.55269E-02 Markov E=    -121.056834929966     t=     1641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27034 E=    -121.335077129489     steps=  111 RMS= 0.62533E-02 Markov E=    -121.056834929966     t=     1641.3
guidesymopt> initial guidesym value for identity orientation=    -19.88318120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13032494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72763977     iterations=    10 aa    -0.392693       -0.149328        -1.08714    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92520639     iterations=    11 aa      1.07060        -1.73701        0.387166E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.13032494     iterations=    15 aa     -1.58729         2.05112         1.32581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77642847     iterations=     7 aa    -0.997386       -0.504238        -2.86075    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95033135     iterations=    13 aa    -0.933022         1.24290         1.19339    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04246033     iterations=    10 aa     0.702152E-01    -1.03291        -1.13205    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97146471     iterations=    16 aa      1.09599       -0.274242        -1.89534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47895800     iterations=     9 aa    -0.469913        -2.38338        -1.01664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86180846     iterations=    10 aa    -0.234569       -0.568663         1.43365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13032494     iterations=    13 aa    -0.126682        -1.00791        0.990434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68283976     iterations=     9 aa     0.314263        -1.29136        -1.72109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04246033     iterations=     7 aa      1.63186         2.04324        -1.35549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67327411     iterations=    10 aa      1.47473        0.551154         1.37968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64030484     iterations=    14 aa     -1.87780         1.30972        0.806602    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97146471     iterations=    11 aa      1.06178       -0.509562E-01    -1.54334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95033135     iterations=     8 aa      2.05315       -0.682136         1.84457    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97146471     iterations=    11 aa     0.862596E-01     1.02060         1.27213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72763977     iterations=     9 aa     -2.71486         1.56218        0.628267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59788628     iterations=    12 aa     -1.39630       -0.565034         1.49545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74952938     iterations=    14 aa    -0.356494        -1.31068         1.50545    
guidesymopt> BEST orientation guidesym value     -20.97146471     for aa     0.8625961374E-01     1.020599157         1.272132556     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3350771     RMS=    0.6253343335E-02
guidesymcheck> mean and sd:         0.3790260625        0.2714513347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.2402177875        1.2402177875       -3.5072624720
guidesymcheck> mean and sd:         0.3950396616        0.3012567202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4539747887        1.9482093134       -3.5021012186
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27035 E=    -120.260219931959     steps=   82 RMS= 0.61354E-02 Markov E=    -121.335077129489     t=     1641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27036 E=    -120.599034183373     steps=   67 RMS= 0.55509E-02 Markov E=    -121.335077129489     t=     1641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27037 E=    -120.916590366663     steps=   84 RMS= 0.61579E-02 Markov E=    -121.335077129489     t=     1641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27038 E=    -119.508060926256     steps=  185 RMS= 0.74151E-02 Markov E=    -121.335077129489     t=     1641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27039 E=    -121.335388369666     steps=   62 RMS= 0.55033E-02 Markov E=    -121.335077129489     t=     1641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27040 E=    -120.428061235938     steps=  109 RMS= 0.65903E-02 Markov E=    -121.335388369666     t=     1641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27041 E=    -121.292742807325     steps=   79 RMS= 0.73685E-02 Markov E=    -121.335388369666     t=     1641.8
guidesymopt> initial guidesym value for identity orientation=    -19.98886497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74812432    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74812432     iterations=    12 aa      2.35572       -0.235820        0.663117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98050628     iterations=    16 aa     0.583292        -1.70423        0.582733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38449546     iterations=    11 aa     0.805720E-01    -1.13839        -1.45073    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74812432     iterations=    13 aa    -0.352085        0.819549       -0.778135    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74812432     iterations=    24 aa    -0.867120        -2.43343        -1.09935    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86551300     iterations=    14 aa     -1.38712       -0.213323E-01    0.488524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37366232     iterations=    13 aa    -0.250054        -1.10040        -1.85897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72658556     iterations=     6 aa     0.126456         2.29651         1.92733    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05527769     iterations=    18 aa    -0.958716        -1.99266        0.383810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74812432     iterations=    10 aa    -0.173926        0.908640        -1.18076    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05527769     iterations=    12 aa     -2.35816        0.607062        -1.08425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74812432     iterations=     7 aa     -1.08509        -2.39648        -1.15558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79786271     iterations=     9 aa     0.795344        -1.71102        -1.66893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11848014     iterations=     7 aa    -0.459403E-01    0.160139        0.634315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98050628     iterations=    10 aa    -0.466084         1.33231        0.684403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41795940     iterations=    10 aa     0.904546         2.00900        0.257743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11848014     iterations=    14 aa      2.16904        -2.11054        0.184593    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05527769     iterations=    14 aa    -0.271948         1.10208         1.87893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74812432     iterations=    10 aa     0.680326        -2.23379       -0.543441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11848014     iterations=     7 aa     -2.80512        -1.22745       -0.226222    
guidesymopt> BEST orientation guidesym value     -21.05527769     for aa    -0.2719477483         1.102084066         1.878931798     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2927428     RMS=    0.7368527156E-02
guidesymcheck> mean and sd:         0.4031418134        0.2987049183 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3841695870        0.2780103488 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3526854067        1.7836815039       -3.4812747855
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27042 E=    -119.307246924300     steps=   92 RMS= 0.68030E-02 Markov E=    -121.292742807325     t=     1641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27043 E=    -119.832378563020     steps=   79 RMS= 0.57660E-02 Markov E=    -121.292742807325     t=     1641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27044 E=    -121.478310322559     steps=  161 RMS= 0.77613E-02 Markov E=    -121.292742807325     t=     1642.0
guidesymopt> initial guidesym value for identity orientation=    -19.93421154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15111191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65092357     iterations=    13 aa      2.31926        -1.49995        -1.43348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64041485     iterations=     9 aa      1.07813        0.900136         2.43104    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67436393     iterations=    14 aa     0.610517         1.82435       -0.501318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64041485     iterations=    15 aa     -2.23282       -0.114359        0.849296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64041485     iterations=    10 aa     -2.23319       -0.117948        0.851008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65092357     iterations=    13 aa      2.45594       -0.552802        -1.21153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65092357     iterations=    17 aa     0.913114         1.99135        0.199634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65092357     iterations=     9 aa      1.31410         1.74450       -0.445134E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65092357     iterations=     9 aa      2.08543        0.865775       -0.633660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64041485     iterations=    32 aa     0.616802         2.34696        -1.25322    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15111191     iterations=    14 aa     -1.41122        0.855621         3.08871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80949696     iterations=     9 aa    -0.660115        -2.45342        -1.05736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80949696     iterations=    21 aa      2.41146        0.593962        0.964220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80949696     iterations=    10 aa    -0.900277        0.176431         1.01453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65092357     iterations=    15 aa      1.96991         1.05466       -0.528476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07824848     iterations=     9 aa    -0.433640       -0.136156        -1.36725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00593427     iterations=    12 aa      2.45318       -0.339475         1.92321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80949696     iterations=    13 aa    -0.395403        -2.45843       -0.975830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98821992     iterations=     8 aa     -1.28268       -0.586453        0.511068    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15111191     iterations=    10 aa     -1.06603        0.991773         2.78257    
guidesymopt> BEST orientation guidesym value     -21.15111191     for aa      1.000711792        0.2123201509        -1.124780521     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4783103     RMS=    0.7761295477E-02
guidesymcheck> mean and sd:         0.4204256122        0.4441395088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.0666891109        3.0666891109       -3.7293003671
guidesymcheck> mean and sd:         0.4271455792        0.4440808998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.9835322425        6.0502213534       -3.7293003671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27045 E=    -121.051138815612     steps=   84 RMS= 0.62665E-02 Markov E=    -121.478310322559     t=     1642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27046 E=    -121.599666430135     steps=  117 RMS= 0.63675E-02 Markov E=    -121.478310322559     t=     1642.1
guidesymopt> initial guidesym value for identity orientation=    -19.89900425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62362513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03078035     iterations=    13 aa      1.14398       -0.429104        -2.08891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25633606     iterations=    11 aa     0.558011E-01   -0.405864         1.44469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68056375     iterations=    27 aa     -2.57538         1.41403         1.48413    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68056375     iterations=    16 aa    -0.570615       -0.755334        0.375293E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63428434     iterations=    12 aa      1.85573        -1.29656        0.166571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02141161     iterations=    13 aa     0.198543        -1.38500        0.364171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93256116     iterations=    14 aa     -2.61094        0.115282         1.73421    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03078035     iterations=     9 aa      2.02140        -1.90952         1.49015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29177267     iterations=    21 aa     0.830122         2.70535       -0.677343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63428434     iterations=    15 aa      2.40385        0.762172         1.04752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91597891     iterations=     7 aa     0.343404        0.170159       -0.376465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91597891     iterations=    12 aa     -2.75937        0.841045       -0.451284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68056375     iterations=    16 aa      2.43076       -0.455345        -1.12212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63428434     iterations=     8 aa    -0.306538        0.860723       -0.862449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01130122     iterations=     7 aa      2.59982        -1.13779       -0.969417E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14597384     iterations=    10 aa     0.802276        -1.68446        -1.12885    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03078035     iterations=    11 aa      1.00121        0.251763        -1.01259    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03078035     iterations=     9 aa     -1.59672        -1.45242       -0.713775E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63428434     iterations=    29 aa      1.63276        0.687580        -3.44290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09017899     iterations=     8 aa      1.56705       -0.361230E-04    -2.15312    
guidesymopt> BEST orientation guidesym value     -21.03078035     for aa      1.143981487       -0.4291043576        -2.088908980     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5996664     RMS=    0.6367467172E-02
guidesymcheck> mean and sd:         0.4061095393        0.3332751761 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4292965598        0.3753624296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7450999076        2.5315022071       -3.7677401293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27047 E=    -121.326730854224     steps=   82 RMS= 0.73308E-02 Markov E=    -121.599666430135     t=     1642.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27048 E=    -119.529289305531     steps=  111 RMS= 0.76471E-02 Markov E=    -121.599666430135     t=     1642.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27049 E=    -119.833242627885     steps=  135 RMS= 0.73986E-02 Markov E=    -121.599666430135     t=     1642.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27050 E=    -120.960949283886     steps=  126 RMS= 0.78997E-02 Markov E=    -121.599666430135     t=     1642.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27051 E=    -119.204416422888     steps=  101 RMS= 0.56146E-02 Markov E=    -121.599666430135     t=     1642.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27052 E=    -119.453433013248     steps=  111 RMS= 0.74066E-02 Markov E=    -121.599666430135     t=     1642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27053 E=    -121.375793327136     steps=   48 RMS= 0.74540E-02 Markov E=    -121.599666430135     t=     1642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27054 E=    -121.599539962728     steps=   56 RMS= 0.76061E-02 Markov E=    -121.599666430135     t=     1642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27055 E=    -121.016478121440     steps=   61 RMS= 0.56672E-02 Markov E=    -121.599539962728     t=     1642.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27056 E=    -120.145062041587     steps=  101 RMS= 0.77375E-02 Markov E=    -121.599539962728     t=     1642.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27057 E=    -119.618848808696     steps=   82 RMS= 0.45104E-02 Markov E=    -121.599539962728     t=     1642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27058 E=    -120.498823893868     steps=   79 RMS= 0.62781E-02 Markov E=    -121.599539962728     t=     1642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27059 E=    -121.597905897502     steps=   78 RMS= 0.73748E-02 Markov E=    -121.599539962728     t=     1642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27060 E=    -119.268360799705     steps=  141 RMS= 0.66811E-02 Markov E=    -121.597905897502     t=     1642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27061 E=    -120.805884933567     steps=   97 RMS= 0.72765E-02 Markov E=    -121.597905897502     t=     1643.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27062 E=    -120.622397595406     steps=   65 RMS= 0.58589E-02 Markov E=    -121.597905897502     t=     1643.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27063 E=    -121.168371908546     steps=   87 RMS= 0.76221E-02 Markov E=    -121.597905897502     t=     1643.1
guidesymopt> initial guidesym value for identity orientation=    -19.96721065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07736434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07736434     iterations=    20 aa    -0.244464         1.12152         1.78513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22698253     iterations=    18 aa     0.151149        -2.29083       -0.462019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64464537     iterations=    14 aa      2.23744        0.512036       -0.706541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05677854     iterations=    18 aa     -1.52730       -0.752080        0.726187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56796016     iterations=    11 aa     -1.01248       -0.182958         1.70518    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07736434     iterations=     5 aa      1.13356       -0.251025        -1.84612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04430276     iterations=    10 aa      1.91291       -0.586573        -1.34380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06107346     iterations=    20 aa    -0.120733        -2.10381        -1.79059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23475243     iterations=     5 aa      1.69947        -1.42946         1.49516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52676680     iterations=    10 aa     -1.13616         1.82412       -0.382304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04430276     iterations=     9 aa     0.314707         1.87402         1.03590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85396866     iterations=     7 aa      1.78124       -0.667918         2.50643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52676680     iterations=    17 aa     -1.25973        -2.69965         1.60744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64464537     iterations=    15 aa    -0.238076       -0.943098        0.829975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56796016     iterations=    12 aa     -1.02133       -0.286263         1.87562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23475243     iterations=     7 aa      1.52511        0.202330        -1.91204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12507615     iterations=     8 aa      1.14155         2.30967       -0.537829    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07736434     iterations=    22 aa      1.14343       -0.499757        -2.18257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33997207     iterations=     9 aa     -2.70493        0.155892        0.564401    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06414926     iterations=     7 aa      1.74183        -2.30584       -0.302337    
guidesymopt> BEST orientation guidesym value     -21.07736434     for aa      1.143432006       -0.4997568237        -2.182568616     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1683719     RMS=    0.7622058780E-02
guidesymcheck> mean and sd:         0.3905410320        0.3111426434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4188742817        1.4188742817       -3.8124515298
guidesymcheck> mean and sd:         0.4253103855        0.3659694693 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7529252904        2.5211107847       -3.6785743825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27064 E=    -121.337230360150     steps=   72 RMS= 0.64606E-02 Markov E=    -121.168371908546     t=     1643.1
guidesymopt> initial guidesym value for identity orientation=    -20.24320199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35417272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96572630     iterations=    21 aa     -2.78693        -1.47990        -1.39671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19998856     iterations=    13 aa    -0.411935         2.37605        0.629268E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.35417272     iterations=     7 aa     0.730428        0.661436       -0.156735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09521042     iterations=    13 aa     0.172603         2.06511       -0.402080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13251129     iterations=     8 aa      1.45937        0.403218        0.437441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13988792     iterations=    10 aa      1.02822        -1.01060       -0.971588    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.35417272     iterations=    14 aa      1.15021       -0.341814        -2.00475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83926197     iterations=    11 aa      1.12284        0.525726         2.07673    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35417272     iterations=    13 aa     0.417266        0.908832        0.585204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96572630     iterations=    14 aa    -0.559423        0.692337       -0.328700    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35417272     iterations=    15 aa     -2.26443         1.23673        -1.34044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15938732     iterations=    13 aa     -1.12925        0.120794        -1.85941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26218085     iterations=    11 aa     -2.01796        0.729235         1.76060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13251129     iterations=    12 aa     -1.37792        -1.06633        0.995087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48088621     iterations=    12 aa     -1.96614         1.70784        0.100134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19998856     iterations=    13 aa    -0.594816       -0.585345        -1.70374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11296434     iterations=    13 aa     0.375569        -1.37084         1.19297    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35417272     iterations=     6 aa    -0.506859         1.12039         2.11575    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35417272     iterations=    18 aa    -0.355106        -2.20888        0.667491    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35417272     iterations=    10 aa     -2.30763         1.03393        -1.28332    
guidesymopt> BEST orientation guidesym value     -21.35417272     for aa     0.4172657257        0.9088323072        0.5852040356     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3372304     RMS=    0.6460605960E-02
guidesymcheck> mean and sd:         0.3694229737        0.3111730748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4146090659        0.3965285949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0471509808        2.9382769778       -3.7843084574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27065 E=    -120.329982524279     steps=   78 RMS= 0.65540E-02 Markov E=    -121.337230360150     t=     1643.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27066 E=    -120.140438275644     steps=   99 RMS= 0.74338E-02 Markov E=    -121.337230360150     t=     1643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27067 E=    -119.897729734246     steps=  100 RMS= 0.77623E-02 Markov E=    -121.337230360150     t=     1643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27068 E=    -121.367822952878     steps=   97 RMS= 0.66088E-02 Markov E=    -121.337230360150     t=     1643.4
guidesymopt> initial guidesym value for identity orientation=    -20.31502575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44497238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36280885     iterations=    10 aa     -1.74993         1.77178        0.511615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44497238     iterations=    16 aa     -1.01714         1.03301         2.71802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49864210     iterations=    12 aa    -0.204183        0.313850        -1.47639    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44497238     iterations=    23 aa     -1.88406        -1.09766       -0.326528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13526966     iterations=    14 aa    -0.169653        -2.48321       -0.905987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13526966     iterations=    11 aa    -0.421154        0.757270       -0.677312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35959517     iterations=    10 aa     -1.43366        -1.23118         1.02737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06823620     iterations=    11 aa    -0.653828E-02    -1.12926        -1.55114    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44497238     iterations=    24 aa    -0.255032E-01     1.07869         1.42664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13401150     iterations=    20 aa    -0.885089       -0.469859       -0.830404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37344359     iterations=     8 aa    -0.122929       -0.331405        0.422899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47864630     iterations=     8 aa      1.34825        -2.05155        -1.68555    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44497238     iterations=    17 aa     0.852886        0.505256       -0.509414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13401150     iterations=    20 aa     0.458847         2.16336        0.477138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48163824     iterations=     8 aa      1.28586        -1.00274         1.56478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06823620     iterations=    15 aa     0.974382         1.20331         2.81288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35174668     iterations=     7 aa     -2.53865         1.26984       -0.374609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48163824     iterations=     8 aa    -0.650159        -1.30124       -0.656468    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44497238     iterations=    15 aa     0.850288        -2.30394         1.17375    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44497238     iterations=    10 aa    -0.745484        -2.07082        0.470829    
guidesymopt> BEST orientation guidesym value     -21.44497238     for aa     -1.017142357         1.033011420         2.718016993     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3678230     RMS=    0.6608768689E-02
guidesymcheck> mean and sd:         0.3827666693        0.3161143940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3907965203        1.3907965203       -3.2543767069
guidesymcheck> mean and sd:         0.3932842439        0.3087049971 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27069 E=    -120.875037062150     steps=  113 RMS= 0.39517E-02 Markov E=    -121.367822952878     t=     1643.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27070 E=    -121.346479869799     steps=   84 RMS= 0.63965E-02 Markov E=    -121.367822952878     t=     1643.6
guidesymopt> initial guidesym value for identity orientation=    -20.28508454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17949489    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58967528     iterations=     9 aa     -1.23467       -0.606940         1.45328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67162827     iterations=    13 aa      1.28440         1.22289        -2.38886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62392870     iterations=    13 aa    -0.786170       -0.619732E-01   -0.609041    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.58181452     iterations=    21 aa     0.837884        0.537251       -0.460283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.23270162     iterations=    21 aa     -1.02276        -2.43475        -1.13659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.24346573     iterations=    11 aa     0.896578       -0.462879        0.454721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20994265     iterations=    11 aa      1.07408       -0.899378         2.67400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23270162     iterations=    17 aa      2.13472         1.71820         1.22774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23270162     iterations=    21 aa    -0.836426        0.264426        0.784350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.23270162     iterations=    11 aa    -0.888615E-01    -2.46072       -0.864086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53287067     iterations=    10 aa     -1.23868        -1.02201        -1.33812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19142366     iterations=    19 aa     -1.29713        0.555674       -0.983394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24346573     iterations=    13 aa     0.102388        -1.08758        -1.36664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20994265     iterations=    11 aa    -0.692347       -0.675844       -0.312604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24346573     iterations=    18 aa      1.11681        0.618093         2.20427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24346573     iterations=     9 aa    -0.379732         2.21560       -0.767696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23270162     iterations=    10 aa    -0.594153        0.613313       -0.143816    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.58181452     iterations=    13 aa     -2.31065       -0.129923E-01   -0.903419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24346573     iterations=    18 aa    -0.748200        -1.16842        -2.51090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23270162     iterations=     9 aa      1.43207        -1.79332       -0.178804    
guidesymopt> BEST orientation guidesym value     -21.58181452     for aa     0.8378838794        0.5372511601       -0.4602832966     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3464799     RMS=    0.6396516388E-02
guidesymcheck> mean and sd:         0.3712944208        0.3006384008 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3191678551        1.3191678551       -3.4542167346
guidesymcheck> mean and sd:         0.3796049635        0.3227043791 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.3865754129        1.5519444481       -3.7148235342
       8        1.5063991955        2.0704393088       -3.4173077858
guidesymcheck> suggest replacing atom        8 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27071 E=     -120.2550082452 steps=   60 RMS= 0.56127E-02                               t=     1643.6
guidesymcheck> suggest replacing atom       40 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27072 E=     -120.1723489936 steps=  101 RMS= 0.65248E-02                               t=     1643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27073 E=    -120.207791072563     steps=   89 RMS= 0.67169E-02 Markov E=    -121.346479869799     t=     1643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27074 E=    -121.346522032276     steps=   77 RMS= 0.55321E-02 Markov E=    -121.346479869799     t=     1643.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27075 E=    -120.493077687392     steps=   95 RMS= 0.67897E-02 Markov E=    -121.346522032276     t=     1643.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27076 E=    -120.382212265017     steps=   92 RMS= 0.78441E-02 Markov E=    -121.346522032276     t=     1643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27077 E=    -121.345253009683     steps=   92 RMS= 0.72388E-02 Markov E=    -121.346522032276     t=     1643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27078 E=    -118.822815485671     steps=   98 RMS= 0.76085E-02 Markov E=    -121.345253009683     t=     1644.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27079 E=    -120.759891902649     steps=   83 RMS= 0.69105E-02 Markov E=    -121.345253009683     t=     1644.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27080 E=    -121.344648136608     steps=   99 RMS= 0.77381E-02 Markov E=    -121.345253009683     t=     1644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27081 E=    -121.218704341168     steps=   74 RMS= 0.79879E-02 Markov E=    -121.344648136608     t=     1644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27082 E=    -120.959383835725     steps=  106 RMS= 0.64096E-02 Markov E=    -121.344648136608     t=     1644.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27083 E=    -120.353631554756     steps=   84 RMS= 0.56377E-02 Markov E=    -121.344648136608     t=     1644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27084 E=    -121.347205410910     steps=   70 RMS= 0.68854E-02 Markov E=    -121.344648136608     t=     1644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27085 E=    -120.527708226247     steps=   79 RMS= 0.58687E-02 Markov E=    -121.347205410910     t=     1644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27086 E=    -121.345205945596     steps=   65 RMS= 0.77350E-02 Markov E=    -121.347205410910     t=     1644.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27087 E=    -119.302091687442     steps=   73 RMS= 0.71211E-02 Markov E=    -121.345205945596     t=     1644.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27088 E=    -119.711101651823     steps=   84 RMS= 0.73736E-02 Markov E=    -121.345205945596     t=     1644.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27089 E=    -120.933668196810     steps=   81 RMS= 0.73331E-02 Markov E=    -121.345205945596     t=     1644.5
guidesymopt> initial guidesym value for identity orientation=    -20.45092355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07940247    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57235917     iterations=     9 aa      2.49352        -1.57523        0.265219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32964404     iterations=     8 aa      1.12180       -0.717321E-01    -1.61857    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32964404     iterations=    10 aa     0.858134        0.519854       -0.518660    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32964404     iterations=    12 aa     0.679541        0.721181       -0.232395E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61263305     iterations=     9 aa      1.45132         1.78443         1.59024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95796597     iterations=    11 aa    -0.821946        0.800610       -0.155456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41226409     iterations=     7 aa     0.824287       -0.193213        -2.89866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54690859     iterations=     9 aa     -1.66077       -0.744451        -2.02307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57718953     iterations=    15 aa     -1.24402        0.356582E-01   -0.804900    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32964404     iterations=    12 aa     0.887217E-01     1.05720         1.20257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61263305     iterations=     9 aa      1.76234       -0.681377        0.223513E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12479164     iterations=     9 aa     -1.13549        0.841823        -2.44778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35914299     iterations=     8 aa      1.38662        -2.14047       -0.912512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21742960     iterations=    10 aa    -0.816995        -2.45460        -1.04539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21742960     iterations=    14 aa    -0.237902        -2.47053       -0.871441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07940247     iterations=     9 aa     -1.18690        -1.26634        -2.75712    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32964404     iterations=    12 aa     0.800295        0.593628       -0.347482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26632087     iterations=     9 aa    -0.232462        0.518190         3.09841    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32964404     iterations=     8 aa     0.277026        0.987474        0.858668    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32964404     iterations=    14 aa     -2.00070       -0.888317       -0.471460    
guidesymopt> BEST orientation guidesym value     -21.32964404     for aa     0.8581343773        0.5198544284       -0.5186599669     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9336682     RMS=    0.7333141624E-02
guidesymcheck> mean and sd:         0.4176922592        0.3842799087 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.7584337235        1.7584337235       -3.7807649827
      31        1.8687031051        1.8687031051       -3.6900716734
guidesymcheck> suggest replacing atom       31 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27090 E=     -120.7776024191 steps=   85 RMS= 0.75030E-02                               t=     1644.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27091 E=     -120.0109347143 steps=  103 RMS= 0.78845E-02                               t=     1644.6
guidesymcheck> mean and sd:         0.4471119441        0.4433225834 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.0349780412        3.7934117647       -2.7259702847
      22        2.3300916365        3.0230700553       -3.6880255360
guidesymcheck> suggest replacing atom       22 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27092 E=     -121.0048852301 steps=  118 RMS= 0.61885E-02                               t=     1644.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27093 E=     -120.0881592429 steps=  147 RMS= 0.75882E-02                               t=     1644.8
guidesymcheck> new minimum improves the energy from     -120.9336682     to     -121.0048852    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27094 E=    -121.281308480748     steps=   54 RMS= 0.74884E-02 Markov E=    -121.004885230149     t=     1644.8
guidesymopt> initial guidesym value for identity orientation=    -20.28947016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53872798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.53872798     iterations=    19 aa     0.486127        0.888289        0.488964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50455123     iterations=    10 aa    -0.819878        -2.38299        -1.75140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67568869     iterations=    10 aa      1.11497        -2.66672        -1.41524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10059097     iterations=    22 aa      1.48285       -0.894530         3.10154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42181743     iterations=     9 aa    -0.580197        0.450362        -2.36342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08928989     iterations=    14 aa     -2.25397        -1.03737         1.21173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85171841     iterations=    12 aa     -2.10608        -1.77280        -1.51107    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53872798     iterations=    11 aa    -0.284581         1.14407         1.82664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49056396     iterations=    10 aa    -0.303437       -0.259637         1.79429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08928989     iterations=    17 aa    -0.194362        -1.13842        -1.83831    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.53872798     iterations=    19 aa     -1.68669        -1.32426       -0.160309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08928989     iterations=     9 aa     0.870462       -0.467679        0.428038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33839730     iterations=    11 aa    -0.870729E-01     2.86590       -0.357865E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10059097     iterations=    29 aa      1.95794        0.943828       -0.398844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44793475     iterations=    10 aa     0.369765        0.926662E-01    -3.00960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10059097     iterations=    14 aa     -2.94735         1.12866         1.57120    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.53872798     iterations=    24 aa      1.09834        0.377639E-01    -1.39556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.53872798     iterations=    13 aa     0.457732        0.906585        0.549512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61799364     iterations=    10 aa     0.636322       -0.560084        0.590207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08928989     iterations=    10 aa      1.06697        0.937871E-02     1.34165    
guidesymopt> BEST orientation guidesym value     -21.53872798     for aa     0.4861265742        0.8882889669        0.4889642986     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2813085     RMS=    0.7488376184E-02
guidesymcheck> mean and sd:         0.3905350429        0.3263890627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5238004296        1.5238004296       -3.4437074158
guidesymcheck> mean and sd:         0.3742613183        0.2856728863 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3121651014        1.4693802697       -3.8452080052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27095 E=    -119.340853173829     steps=  102 RMS= 0.67681E-02 Markov E=    -121.281308480748     t=     1644.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27096 E=    -120.367406823061     steps=   69 RMS= 0.51013E-02 Markov E=    -121.281308480748     t=     1645.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27097 E=    -121.367706506394     steps=   67 RMS= 0.76710E-02 Markov E=    -121.281308480748     t=     1645.0
guidesymopt> initial guidesym value for identity orientation=    -20.32278731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51805286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56215072     iterations=    26 aa     -2.47462       -0.229785         2.21688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45040159     iterations=    10 aa     0.649469         1.78904         1.89104    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91716874     iterations=    10 aa     0.100521         1.09975        -1.45132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11817904     iterations=    18 aa    -0.570531       -0.860306        0.386821    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12933292     iterations=    13 aa    -0.137201        0.896575        -1.29078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12933292     iterations=     7 aa     -1.03937        -2.43899        -1.12173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13676122     iterations=    28 aa      3.16956        0.958314        -1.51518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56215072     iterations=    13 aa    -0.730088        -1.32223       -0.737992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12933292     iterations=     9 aa    -0.633996        0.551613        0.260539E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10484912     iterations=    10 aa     0.761184E-01     2.24370        0.646273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44073946     iterations=    13 aa    -0.470956         2.79018        0.756807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10484912     iterations=    11 aa     -1.00567       -0.288857        -1.24664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55343873     iterations=     8 aa     0.662675E-01    -2.25514        -1.41736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12933292     iterations=    19 aa    -0.270120        -2.48732       -0.908666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12933292     iterations=    13 aa      1.33520        -1.88783       -0.230826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56215072     iterations=    23 aa     0.319191        -1.44660        0.431935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50234774     iterations=     6 aa     0.272598        0.166029        -2.61165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55343873     iterations=    10 aa      1.46978        -1.29126       -0.426862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13676122     iterations=    13 aa     0.856706       -0.499073        0.365851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13676122     iterations=    13 aa    -0.112745         2.30027       -0.882516    
guidesymopt> BEST orientation guidesym value     -21.51805286     for aa     0.9203041544        0.4136507136       -0.7148073166     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3677065     RMS=    0.7670954083E-02
guidesymcheck> mean and sd:         0.3875637437        0.3214312914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3644940531        1.3644940531       -3.2565000552
guidesymcheck> mean and sd:         0.3690577846        0.2850730744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3660859947        1.5095044531       -3.6825437042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27098 E=    -120.260618232934     steps=   85 RMS= 0.77064E-02 Markov E=    -121.367706506394     t=     1645.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27099 E=    -120.530783351418     steps=   82 RMS= 0.68815E-02 Markov E=    -121.367706506394     t=     1645.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27100 E=    -121.047969571667     steps=   81 RMS= 0.68283E-02 Markov E=    -121.367706506394     t=     1645.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27101 E=    -119.902848289761     steps=   80 RMS= 0.76542E-02 Markov E=    -121.367706506394     t=     1645.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27102 E=    -119.775155760667     steps=   65 RMS= 0.70965E-02 Markov E=    -121.367706506394     t=     1645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27103 E=    -119.765133789567     steps=   73 RMS= 0.79689E-02 Markov E=    -121.367706506394     t=     1645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27104 E=    -120.232144751907     steps=   72 RMS= 0.64388E-02 Markov E=    -121.367706506394     t=     1645.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27105 E=    -119.087643768147     steps=  137 RMS= 0.71022E-02 Markov E=    -121.367706506394     t=     1645.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27106 E=    -121.346448536970     steps=   97 RMS= 0.56112E-02 Markov E=    -121.367706506394     t=     1645.5
guidesymopt> initial guidesym value for identity orientation=    -20.34313405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24147654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.20488722     iterations=    14 aa    -0.622375        -2.48948       -0.992626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34033702     iterations=     9 aa     -2.02374       -0.488969        -2.28649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37590876     iterations=    12 aa      1.40258        0.154036        0.508525    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41335115     iterations=    18 aa     0.429713        -2.33153         1.01851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75634837     iterations=    11 aa     0.902539         2.32253       -0.842254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19023491     iterations=    12 aa     -1.89292         1.00263        0.273843    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41335115     iterations=    11 aa      1.11983       -0.772430        -2.52706    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34033702     iterations=     9 aa      1.29878       -0.930308         1.19074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.19023491     iterations=    16 aa      1.03316       -0.212985        0.940496    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41335115     iterations=    19 aa      1.13906       -0.333371        -1.98603    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.41335115     iterations=     9 aa    -0.717427        -2.08523        0.485218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48717724     iterations=     6 aa     0.974947E-01    -1.46944        0.215882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41541723     iterations=    10 aa    -0.233399       -0.302215       -0.206838    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41335115     iterations=    12 aa    -0.178767E-01     1.07492         1.41327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40385399     iterations=     6 aa     0.446896       -0.732648         2.98354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20488722     iterations=    10 aa    -0.643552        -2.48821       -0.998555    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41335115     iterations=    15 aa     -2.32053        0.960740        -1.24791    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19961429     iterations=    18 aa     -1.91371         1.85999         1.37541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44503555     iterations=     7 aa      2.68757       -0.549699E-01    0.107289    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41335115     iterations=     8 aa     -1.41628        -1.63652        0.511233E-01
guidesymopt> BEST orientation guidesym value     -21.41335115     for aa    -0.1787667903E-01     1.074919039         1.413266031     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3464485     RMS=    0.5611154644E-02
guidesymcheck> mean and sd:         0.3881261249        0.3028690520 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4151239226        0.3593836773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6840066813        2.3171728316       -3.6845073315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27107 E=    -119.712802674997     steps=   99 RMS= 0.65424E-02 Markov E=    -121.346448536970     t=     1645.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27108 E=    -120.104935900164     steps=  145 RMS= 0.70282E-02 Markov E=    -121.346448536970     t=     1645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27109 E=    -120.807850978253     steps=   58 RMS= 0.57124E-02 Markov E=    -121.346448536970     t=     1645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27110 E=    -121.347514707735     steps=   79 RMS= 0.61673E-02 Markov E=    -121.346448536970     t=     1645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27111 E=    -120.627347428241     steps=   74 RMS= 0.70048E-02 Markov E=    -121.347514707735     t=     1645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27112 E=    -121.344970705769     steps=   73 RMS= 0.73751E-02 Markov E=    -121.347514707735     t=     1645.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27113 E=    -121.347387169402     steps=  124 RMS= 0.70251E-02 Markov E=    -121.344970705769     t=     1645.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27114 E=    -121.346461303965     steps=   71 RMS= 0.78422E-02 Markov E=    -121.347387169402     t=     1646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27115 E=    -120.741029633089     steps=   76 RMS= 0.72245E-02 Markov E=    -121.346461303965     t=     1646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27116 E=    -120.667434732230     steps=   93 RMS= 0.76414E-02 Markov E=    -121.346461303965     t=     1646.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27117 E=    -118.876616381338     steps=  104 RMS= 0.67673E-02 Markov E=    -121.346461303965     t=     1646.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27118 E=    -121.368432109552     steps=   93 RMS= 0.74343E-02 Markov E=    -121.346461303965     t=     1646.2
guidesymopt> initial guidesym value for identity orientation=    -20.24362822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02741869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12713831     iterations=     6 aa     -1.07766         2.02980        -1.54309    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37298518     iterations=    12 aa     0.599460        0.771212        0.177316    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24006197     iterations=     6 aa      1.76013         1.09944        -1.69484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29954318     iterations=    29 aa    -0.738632        -1.86845         1.76622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03906990     iterations=    10 aa     0.260704         1.05884        -1.97457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03906990     iterations=    13 aa     0.417764        -2.29584       -0.688161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34983027     iterations=    17 aa    -0.432459        -1.34927       -0.371144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42401341     iterations=    11 aa     0.962277        0.904553       -0.920086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34148070     iterations=     8 aa      1.48133         1.75066         1.55561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03906990     iterations=    13 aa     0.602439E-01     1.02549        -1.64597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02741869     iterations=     9 aa     -2.02493        0.753507        0.422299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24006197     iterations=    11 aa      1.36947         1.37532        -1.40967    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37298518     iterations=    13 aa     -2.30096         1.08478        -1.28224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90881163     iterations=    10 aa    -0.767532        0.662136         1.42308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21102865     iterations=    15 aa    -0.541757       -0.816227        0.235597    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.37298518     iterations=    11 aa     0.876650        -2.30326         1.17710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42401341     iterations=     9 aa     0.566704         1.13835       -0.313494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30853463     iterations=     9 aa     0.509494        -3.05956       -0.974890E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37298518     iterations=     9 aa     0.743450        0.634089       -0.197544    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37298518     iterations=     8 aa     -2.35703        0.353319        -1.03736    
guidesymopt> BEST orientation guidesym value     -21.37298518     for aa     0.7434500722        0.6340892968       -0.1975443714     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3684321     RMS=    0.7434297942E-02
guidesymcheck> mean and sd:         0.3831963116        0.3297321118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4191529070        0.3905170798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9566032027        2.8995328747       -3.7061320612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27119 E=    -119.544866566753     steps=  174 RMS= 0.71484E-02 Markov E=    -121.368432109552     t=     1646.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27120 E=    -120.819167213051     steps=   82 RMS= 0.67218E-02 Markov E=    -121.368432109552     t=     1646.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27121 E=    -119.178269777919     steps=   82 RMS= 0.73805E-02 Markov E=    -121.368432109552     t=     1646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27122 E=    -120.605561436367     steps=   89 RMS= 0.53339E-02 Markov E=    -121.368432109552     t=     1646.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27123 E=    -121.105020187830     steps=   66 RMS= 0.77451E-02 Markov E=    -121.368432109552     t=     1646.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27124 E=    -121.368722047627     steps=   67 RMS= 0.54046E-02 Markov E=    -121.368432109552     t=     1646.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27125 E=    -120.428968785752     steps=   75 RMS= 0.73351E-02 Markov E=    -121.368722047627     t=     1646.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27126 E=    -120.625327788382     steps=  161 RMS= 0.69695E-02 Markov E=    -121.368722047627     t=     1646.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27127 E=    -119.929659892715     steps=   95 RMS= 0.77272E-02 Markov E=    -121.368722047627     t=     1646.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27128 E=    -120.982036723162     steps=   82 RMS= 0.73118E-02 Markov E=    -121.368722047627     t=     1646.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27129 E=    -120.163214812835     steps=   80 RMS= 0.69245E-02 Markov E=    -121.368722047627     t=     1646.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27130 E=    -120.423885802780     steps=  154 RMS= 0.74221E-02 Markov E=    -121.368722047627     t=     1646.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27131 E=    -120.821832915043     steps=  146 RMS= 0.45965E-02 Markov E=    -121.368722047627     t=     1647.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27132 E=    -121.336554497304     steps=   80 RMS= 0.55315E-02 Markov E=    -121.368722047627     t=     1647.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27133 E=    -121.337344269318     steps=   65 RMS= 0.66132E-02 Markov E=    -121.368722047627     t=     1647.1
guidesymopt> initial guidesym value for identity orientation=    -20.21250470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46563065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22758606     iterations=     6 aa     0.257700         2.08108       -0.450299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99662435     iterations=    19 aa     0.795257        -2.16442       -0.526479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94716525     iterations=    17 aa      1.19377         2.28977        -1.35628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99662435     iterations=    18 aa     0.982869        -2.06527       -0.431793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18082620     iterations=     8 aa      1.45598         1.08396        -1.24747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18082620     iterations=    10 aa     -1.37901         1.23949         1.37060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21196934     iterations=    19 aa     -1.07507       -0.109314        -1.44895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18082620     iterations=    19 aa    -0.995302         1.45187         1.03573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94716525     iterations=    15 aa    -0.205702        -1.15526        -1.85933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94716525     iterations=    11 aa     0.926754       -0.393157        0.581509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52793679     iterations=    17 aa     0.520660       -0.305289        0.810920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31543105     iterations=    14 aa     0.927479       -0.107814         2.42019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06703642     iterations=     6 aa     0.615028        -2.14227        -1.48892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94716525     iterations=     8 aa      1.11455        0.501114         2.05559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21196934     iterations=    16 aa     0.314825        -1.08708         1.73895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21196934     iterations=    12 aa    -0.612892       -0.762003       -0.409568E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24882561     iterations=     8 aa     0.781634         2.53451         1.86933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21196934     iterations=    15 aa     0.123025         2.24870        0.696661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21196934     iterations=    11 aa     -1.13063        0.735526E-01    -1.74529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21196934     iterations=     9 aa     -1.01527       -0.251059        -1.19470    
guidesymopt> BEST orientation guidesym value     -21.46563065     for aa      2.201961820        -1.782408340         1.511889328     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3373443     RMS=    0.6613159945E-02
guidesymcheck> mean and sd:         0.3943127221        0.3505062978 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3666283601        0.3075608617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27134 E=    -121.336780598961     steps=   61 RMS= 0.65465E-02 Markov E=    -121.337344269318     t=     1647.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27135 E=    -121.335798905744     steps=   47 RMS= 0.75308E-02 Markov E=    -121.336780598961     t=     1647.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27136 E=    -121.336694772356     steps=  123 RMS= 0.68687E-02 Markov E=    -121.335798905744     t=     1647.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27137 E=    -121.336519088397     steps=   65 RMS= 0.62921E-02 Markov E=    -121.336694772356     t=     1647.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27138 E=    -121.335805542257     steps=   59 RMS= 0.75966E-02 Markov E=    -121.336519088397     t=     1647.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27139 E=    -121.335639478759     steps=   54 RMS= 0.78760E-02 Markov E=    -121.335805542257     t=     1647.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27140 E=    -120.648443833708     steps=   77 RMS= 0.66791E-02 Markov E=    -121.335639478759     t=     1647.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27141 E=    -120.687876343484     steps=  117 RMS= 0.61327E-02 Markov E=    -121.335639478759     t=     1647.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27142 E=    -121.358581463334     steps=  147 RMS= 0.78271E-02 Markov E=    -121.335639478759     t=     1647.5
guidesymopt> initial guidesym value for identity orientation=    -20.34453663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10335014    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30825727     iterations=    12 aa      1.13307       -0.218697        -1.80607    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30825727     iterations=    13 aa     0.678159        0.714056        0.976742E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78005979     iterations=     8 aa     -1.11772        -2.34706        -1.23730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78005979     iterations=    17 aa      2.22869       -0.483991        0.572767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15424089     iterations=    15 aa      2.71240        -1.08969        0.472038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77571046     iterations=     8 aa    -0.709458         2.17042       -0.416875    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30825727     iterations=    12 aa    -0.698906         1.11066         2.37361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78005979     iterations=    17 aa    -0.961636        -2.37577        -1.19529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27334616     iterations=     8 aa     0.255785         1.95390       -0.116983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10335014     iterations=    15 aa    -0.587761       -0.779837        0.247070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75589225     iterations=    10 aa    -0.985272         1.93818       -0.451277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41796033     iterations=     9 aa     0.703206        0.503587E-01     1.84905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29548722     iterations=    11 aa     0.506319        -1.35354        0.688563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78005979     iterations=    26 aa    -0.957331        0.169522         1.04917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53107714     iterations=    11 aa     0.617267       -0.796261        -2.96129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78005979     iterations=    14 aa     0.232958         1.07613        -1.90872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40210313     iterations=    10 aa    -0.672297        -2.22812        -1.90790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78005979     iterations=     6 aa     0.524049         1.08822        -2.32189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75589225     iterations=    10 aa      1.12318        0.266102         1.70782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45413181     iterations=    10 aa    -0.636829E-01   -0.486108E-01    0.264895    
guidesymopt> BEST orientation guidesym value     -21.30825727     for aa     0.6781592084        0.7140560922        0.9767419951E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3585815     RMS=    0.7827145253E-02
guidesymcheck> mean and sd:         0.3843350958        0.3111239539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4120057312        0.3591556529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27143 E=    -119.046130586381     steps=   88 RMS= 0.74414E-02 Markov E=    -121.358581463334     t=     1647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27144 E=    -120.620476468566     steps=   64 RMS= 0.67339E-02 Markov E=    -121.358581463334     t=     1647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27145 E=    -119.550104490183     steps=   91 RMS= 0.73901E-02 Markov E=    -121.358581463334     t=     1647.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27146 E=    -120.163942225872     steps=  113 RMS= 0.76273E-02 Markov E=    -121.358581463334     t=     1647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27147 E=    -120.877652475161     steps=  114 RMS= 0.67828E-02 Markov E=    -121.358581463334     t=     1647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27148 E=    -121.511136326938     steps=  117 RMS= 0.66792E-02 Markov E=    -121.358581463334     t=     1647.9
guidesymopt> initial guidesym value for identity orientation=    -20.35855629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40748539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91113663     iterations=     8 aa    -0.957637        0.235254       -0.240657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17678834     iterations=     7 aa     -1.58314        -1.65120        0.591059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40748539     iterations=    21 aa      2.53416        -1.55754         1.52258    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40748539     iterations=    18 aa     0.987514        0.237330        -1.04095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70628045     iterations=    18 aa    -0.164011        -1.12324        -1.80761    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21086855     iterations=     9 aa     0.790506         1.88719         1.14996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52696523     iterations=    19 aa    -0.628830         1.10441       -0.599704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27369742     iterations=    18 aa     -1.10033       -0.730104        -1.62724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13181568     iterations=    16 aa    -0.591336       -0.762751        0.157642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13181568     iterations=    13 aa     0.475314         2.19094        0.594356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49938601     iterations=    17 aa      2.85664        -1.14289       -0.932468E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33652266     iterations=    15 aa      1.49764        -1.17643       -0.409074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33652266     iterations=    10 aa    -0.869979        0.966202       -0.812033    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.40748539     iterations=    15 aa     -2.34209        0.118494       -0.926273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52696523     iterations=    13 aa      1.97668       -0.168731        0.831692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49938601     iterations=    10 aa    -0.546154E-01    0.373302E-01   -0.624235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41943105     iterations=    10 aa     -1.32706        0.246957         1.28603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09644983     iterations=    10 aa      1.31401        0.537411        0.737120    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.40748539     iterations=    11 aa     0.917558        0.376417       -0.760609    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70628045     iterations=    12 aa     0.582984       -0.782372       -0.383945    
guidesymopt> BEST orientation guidesym value     -21.40748539     for aa     0.6561715897        0.7083920407        0.3809706967E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5111363     RMS=    0.6679230653E-02
guidesymcheck> mean and sd:         0.3775445253        0.3275719199 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5200826253        1.5200826253       -3.5254671637
guidesymcheck> mean and sd:         0.3838960547        0.3466333912 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.4827917412        1.5169335590       -3.5522435121
      39        1.4844270487        2.6616561755       -3.6099156768
guidesymcheck> suggest replacing atom       39 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27149 E=     -119.9066356416 steps=   54 RMS= 0.66145E-02                               t=     1648.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27150 E=     -120.1765271184 steps=   54 RMS= 0.67408E-02                               t=     1648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27151 E=    -120.128432531281     steps=   77 RMS= 0.79082E-02 Markov E=    -121.511136326938     t=     1648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27152 E=    -120.748161158014     steps=   71 RMS= 0.76699E-02 Markov E=    -121.511136326938     t=     1648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27153 E=    -121.511963664736     steps=   59 RMS= 0.64165E-02 Markov E=    -121.511136326938     t=     1648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27154 E=    -121.512070765381     steps=   72 RMS= 0.72526E-02 Markov E=    -121.511963664736     t=     1648.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27155 E=    -120.695839897794     steps=   71 RMS= 0.45082E-02 Markov E=    -121.512070765381     t=     1648.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27156 E=    -119.831313244540     steps=  134 RMS= 0.52995E-02 Markov E=    -121.512070765381     t=     1648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27157 E=    -119.960779717009     steps=   76 RMS= 0.68822E-02 Markov E=    -121.512070765381     t=     1648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27158 E=    -119.904235111701     steps=  116 RMS= 0.71084E-02 Markov E=    -121.512070765381     t=     1648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27159 E=    -120.913706158926     steps=  106 RMS= 0.70067E-02 Markov E=    -121.512070765381     t=     1648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27160 E=    -120.604419479284     steps=   65 RMS= 0.72536E-02 Markov E=    -121.512070765381     t=     1648.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27161 E=    -120.447327390171     steps=   83 RMS= 0.57606E-02 Markov E=    -121.512070765381     t=     1648.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27162 E=    -119.981815208402     steps=   95 RMS= 0.79151E-02 Markov E=    -121.512070765381     t=     1648.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27163 E=    -121.511499460646     steps=   71 RMS= 0.65734E-02 Markov E=    -121.512070765381     t=     1648.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27164 E=    -120.721230536808     steps=   90 RMS= 0.74746E-02 Markov E=    -121.511499460646     t=     1648.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27165 E=    -118.888298307151     steps=  117 RMS= 0.56633E-02 Markov E=    -121.511499460646     t=     1648.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27166 E=    -121.043136225011     steps=   77 RMS= 0.68019E-02 Markov E=    -121.511499460646     t=     1648.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27167 E=    -120.741647065332     steps=   65 RMS= 0.67456E-02 Markov E=    -121.511499460646     t=     1648.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27168 E=    -121.511552925488     steps=   49 RMS= 0.78029E-02 Markov E=    -121.511499460646     t=     1648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27169 E=    -118.935561450199     steps=  118 RMS= 0.59618E-02 Markov E=    -121.511552925488     t=     1648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27170 E=    -120.018936472781     steps=   79 RMS= 0.77675E-02 Markov E=    -121.511552925488     t=     1649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27171 E=    -121.512122725418     steps=   69 RMS= 0.60698E-02 Markov E=    -121.511552925488     t=     1649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27172 E=    -121.511850480914     steps=   52 RMS= 0.61286E-02 Markov E=    -121.512122725418     t=     1649.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27173 E=    -120.277407692985     steps=   88 RMS= 0.70139E-02 Markov E=    -121.511850480914     t=     1649.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27174 E=    -120.703195362089     steps=   99 RMS= 0.79495E-02 Markov E=    -121.511850480914     t=     1649.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27175 E=    -120.535057616357     steps=   79 RMS= 0.69535E-02 Markov E=    -121.511850480914     t=     1649.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27176 E=    -120.491069061359     steps=   98 RMS= 0.77699E-02 Markov E=    -121.511850480914     t=     1649.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27177 E=    -121.141399572408     steps=   52 RMS= 0.64822E-02 Markov E=    -121.511850480914     t=     1649.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27178 E=    -120.081089757144     steps=   83 RMS= 0.75086E-02 Markov E=    -121.511850480914     t=     1649.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27179 E=    -120.491515240109     steps=   90 RMS= 0.65630E-02 Markov E=    -121.511850480914     t=     1649.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27180 E=    -121.137379436543     steps=  108 RMS= 0.75745E-02 Markov E=    -121.511850480914     t=     1649.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27181 E=    -121.511124149424     steps=   56 RMS= 0.79794E-02 Markov E=    -121.511850480914     t=     1649.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27182 E=    -120.264198791608     steps=  166 RMS= 0.60341E-02 Markov E=    -121.511124149424     t=     1649.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27183 E=    -120.973419214393     steps=  134 RMS= 0.78555E-02 Markov E=    -121.511124149424     t=     1649.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27184 E=    -121.510803956728     steps=   52 RMS= 0.70915E-02 Markov E=    -121.511124149424     t=     1649.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27185 E=    -121.512165608008     steps=   54 RMS= 0.64756E-02 Markov E=    -121.510803956728     t=     1649.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27186 E=    -120.972213031858     steps=   64 RMS= 0.67299E-02 Markov E=    -121.512165608008     t=     1649.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27187 E=    -119.336754167519     steps=   75 RMS= 0.62625E-02 Markov E=    -121.512165608008     t=     1649.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27188 E=    -120.911859585564     steps=   77 RMS= 0.62320E-02 Markov E=    -121.512165608008     t=     1649.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27189 E=    -120.990661252244     steps=   72 RMS= 0.74746E-02 Markov E=    -121.512165608008     t=     1649.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27190 E=    -121.140546306133     steps=   55 RMS= 0.73416E-02 Markov E=    -121.512165608008     t=     1650.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27191 E=    -118.920318944127     steps=  100 RMS= 0.74470E-02 Markov E=    -121.512165608008     t=     1650.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27192 E=    -121.512199375868     steps=   84 RMS= 0.66444E-02 Markov E=    -121.512165608008     t=     1650.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27193 E=    -119.801140896477     steps=  103 RMS= 0.71576E-02 Markov E=    -121.512199375868     t=     1650.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27194 E=    -121.110588330019     steps=   78 RMS= 0.68635E-02 Markov E=    -121.512199375868     t=     1650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27195 E=    -121.511627136715     steps=   56 RMS= 0.76975E-02 Markov E=    -121.512199375868     t=     1650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27196 E=    -120.945711536749     steps=   77 RMS= 0.62152E-02 Markov E=    -121.511627136715     t=     1650.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27197 E=    -120.527013074734     steps=   62 RMS= 0.45851E-02 Markov E=    -121.511627136715     t=     1650.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27198 E=    -121.024339603942     steps=   55 RMS= 0.78945E-02 Markov E=    -121.511627136715     t=     1650.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27199 E=    -120.182583009312     steps=  119 RMS= 0.70346E-02 Markov E=    -121.511627136715     t=     1650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27200 E=    -119.464658897542     steps=   92 RMS= 0.69764E-02 Markov E=    -121.511627136715     t=     1650.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27201 E=    -121.289559983617     steps=  117 RMS= 0.72543E-02 Markov E=    -121.511627136715     t=     1650.5
guidesymopt> initial guidesym value for identity orientation=    -20.30582875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29892586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29892586     iterations=    11 aa     0.813110        0.479966       -0.494606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52369076     iterations=    19 aa     0.255290         1.44018        -1.78500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03761205     iterations=    13 aa     -1.19851         2.22624         1.31329    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29892586     iterations=    14 aa     0.451299        -2.37780        0.997804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03761205     iterations=    12 aa      1.96700        -1.94948        -1.51002    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29892586     iterations=    11 aa     -2.28834         1.25615        -1.26857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83747429     iterations=    13 aa     0.979451        -2.04469       -0.410721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45052379     iterations=    12 aa    -0.387306E-01   -0.730115E-01     1.50722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11156599     iterations=    15 aa     -1.20849         1.26506        0.812991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52369076     iterations=    16 aa      1.94149         1.25892         1.57187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81360170     iterations=    15 aa     -1.66667         1.42072        0.345209E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07525027     iterations=    10 aa    -0.323295       -0.518720         1.12387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26626953     iterations=    10 aa    -0.721138E-01   -0.422165         1.12533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83747429     iterations=    26 aa    -0.610695        0.671886       -0.167373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81360170     iterations=    12 aa     0.818172       -0.496820        0.352162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27596729     iterations=    24 aa    -0.752626       -0.839886       -0.940156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26626953     iterations=    16 aa    -0.483216        0.152428        -2.23488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11721146     iterations=    17 aa    -0.262254        -1.85997        -2.40051    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29892586     iterations=    13 aa     -1.22838        -1.84364        0.202793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45052379     iterations=    16 aa      2.72095         1.41601        0.172936E-01
guidesymopt> BEST orientation guidesym value     -21.29892586     for aa     0.8131100582        0.4799658874       -0.4946059410     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2895600     RMS=    0.7254304822E-02
guidesymcheck> mean and sd:         0.3772724208        0.3137083204 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3845297150        0.3517445961 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6965306677        2.9726568657       -3.7204106788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27202 E=    -120.164076841365     steps=  108 RMS= 0.73226E-02 Markov E=    -121.289559983617     t=     1650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27203 E=    -119.241208914666     steps=  158 RMS= 0.53888E-02 Markov E=    -121.289559983617     t=     1650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27204 E=    -121.292177805659     steps=   57 RMS= 0.38792E-02 Markov E=    -121.289559983617     t=     1650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27205 E=    -119.813732600202     steps=   72 RMS= 0.53637E-02 Markov E=    -121.292177805659     t=     1650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27206 E=    -119.082820473676     steps=  116 RMS= 0.57813E-02 Markov E=    -121.292177805659     t=     1650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27207 E=    -121.292199984809     steps=   55 RMS= 0.38243E-02 Markov E=    -121.292177805659     t=     1650.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27208 E=    -120.983513083487     steps=   81 RMS= 0.51773E-02 Markov E=    -121.292199984809     t=     1650.9
guidesymopt> initial guidesym value for identity orientation=    -20.32831255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43778483    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82881541     iterations=    12 aa      1.69240         1.98290        -1.35046    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74094469     iterations=    16 aa     -2.05222        -1.66766         1.34584    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82881541     iterations=     9 aa     -2.11312        -1.92038         1.50922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55431764     iterations=    10 aa      1.63651        -1.02973       -0.902400E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22756981     iterations=    16 aa      1.12876       -0.460313        -2.17331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14410010     iterations=     9 aa      1.36972       -0.892401        -1.65417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82881541     iterations=     7 aa     -2.41721       -0.458081         1.17250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54640919     iterations=     7 aa     0.505968        0.890819         1.55698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82881541     iterations=    10 aa     0.121271        -1.01189       -0.961020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35386908     iterations=    11 aa      1.10222        -1.17170        -1.20796    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22756981     iterations=    13 aa     -2.09215         1.76997        -1.43184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88345287     iterations=    18 aa    -0.997992       -0.525719         2.27720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55431764     iterations=     6 aa     -1.27223       -0.180873         1.10371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88345287     iterations=     8 aa     0.813364        0.992429        -2.73449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15276223     iterations=     7 aa    -0.532207        -2.73513       -0.155988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55431764     iterations=     6 aa      1.96753       -0.148753        0.554053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01475534     iterations=     6 aa    -0.229130        0.970222        0.475283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88345287     iterations=    17 aa     0.596480         1.02256        -2.46454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47859317     iterations=     8 aa      1.45459         1.48066         1.65680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94119105     iterations=    12 aa     0.390112         2.21116        0.673951    
guidesymopt> BEST orientation guidesym value     -21.22756981     for aa     -2.092147118         1.769974877        -1.431836123     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9835131     RMS=    0.5177288645E-02
guidesymcheck> mean and sd:         0.4031116697        0.3216356880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6791461275        1.6791461275       -3.5858331416
guidesymcheck> mean and sd:         0.4217003289        0.3251086362 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27209 E=    -121.198958353654     steps=   83 RMS= 0.53507E-02 Markov E=    -120.983513083487     t=     1651.0
guidesymopt> initial guidesym value for identity orientation=    -20.23923255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70508673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40717788     iterations=    19 aa     0.399393         1.23029        -1.37915    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23621018     iterations=    19 aa      1.66770        -2.09133         1.40604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01186229     iterations=    14 aa      1.26040       -0.974140         2.95569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95021573     iterations=     6 aa    -0.867622         1.41783       -0.450352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71208956     iterations=    13 aa     0.860660       -0.439268        0.423827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70508673     iterations=     8 aa      1.86134        -1.26927        0.180757    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23621018     iterations=    18 aa     0.364196        0.930188        0.727662    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23621018     iterations=    20 aa      3.18907       -0.794832         1.50704    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23621018     iterations=    14 aa     0.913479        0.401484       -0.710831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08069371     iterations=     8 aa     0.425142        0.444677        -1.66770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08069371     iterations=     8 aa    -0.615528        0.251985         2.11171    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23621018     iterations=    11 aa     -2.34177        0.758359        -1.17107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01186229     iterations=    11 aa    -0.783401       -0.597591       -0.254472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35658471     iterations=    14 aa     0.637266        -1.60736        0.930373    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23621018     iterations=    12 aa     -1.41740        -1.63998        0.652342E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71208956     iterations=    14 aa      2.14984         1.94853        -1.49421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44964737     iterations=     8 aa    -0.381493E-01     1.73139        -1.88841    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23621018     iterations=    18 aa      1.12535       -0.640707        -2.36621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01186229     iterations=     8 aa     0.110075        -1.10538         1.60034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00238184     iterations=     8 aa     0.708296         1.70563        -1.38580    
guidesymopt> BEST orientation guidesym value     -21.23621018     for aa      1.667699593        -2.091331560         1.406037196     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1989584     RMS=    0.5350676442E-02
guidesymcheck> mean and sd:         0.4137811405        0.3454612838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4125905529        0.3242015302 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27210 E=    -119.606227443050     steps=  120 RMS= 0.67719E-02 Markov E=    -121.198958353654     t=     1651.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27211 E=    -121.037699237543     steps=   83 RMS= 0.73650E-02 Markov E=    -121.198958353654     t=     1651.2
guidesymopt> initial guidesym value for identity orientation=    -20.44646870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49660477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21104420     iterations=    10 aa      1.45503       -0.338131       -0.583074    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.46438527     iterations=    17 aa     -1.88521        -1.08744       -0.320554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30076387     iterations=     7 aa      1.81393        0.768633        0.784551    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.46438527     iterations=    15 aa      1.05731        -1.06118        -2.79835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91556490     iterations=    12 aa      1.07117        -2.02819       -0.359732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10816012     iterations=    15 aa      2.22664        -1.71886        -1.41924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10816012     iterations=    17 aa    -0.250575       -0.922907        0.706925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10816012     iterations=    18 aa     0.732861       -0.983870         2.33453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49660477     iterations=    10 aa      1.48389        -2.68522        0.569172E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.46438527     iterations=    14 aa     -1.19528        -1.80685        0.212574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66052270     iterations=     8 aa    -0.453036         1.05349        -1.08745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27509932     iterations=     8 aa     0.661251        -1.95101       -0.355591E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10816012     iterations=    11 aa    -0.200511       -0.942110        0.809024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10816012     iterations=    16 aa    -0.496412       -0.793206        0.163256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17663205     iterations=     9 aa      1.61892        -1.10947         1.67131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91556490     iterations=    21 aa      1.66853         2.44745         1.36895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35932687     iterations=    13 aa      1.13149         2.57402        0.930185E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41059849     iterations=     8 aa     -1.02667        0.810286        0.547268    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85190891     iterations=    14 aa     -2.21209        -1.41521         1.19307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91556490     iterations=     7 aa    -0.699170        0.526259        0.181800    
guidesymopt> BEST orientation guidesym value     -21.46438527     for aa     -1.885213222        -1.087436191       -0.3205536900     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0376992     RMS=    0.7364978937E-02
guidesymcheck> mean and sd:         0.3793520336        0.3393245255 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.4304372664        1.4304372664       -3.6500887128
      36        1.5747175417        1.5747175417       -3.7123794444
guidesymcheck> suggest replacing atom       36 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27212 E=     -119.7899146663 steps=   99 RMS= 0.77721E-02                               t=     1651.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27213 E=     -120.0864853123 steps=   51 RMS= 0.64079E-02                               t=     1651.3
guidesymcheck> mean and sd:         0.3639070402        0.2984293931 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.2640924223        1.3178507910       -3.5642060746
      39        1.3633863369        1.5581388992       -3.2462410093
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27214 E=     -119.9360592304 steps=   66 RMS= 0.53146E-02                               t=     1651.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27215 E=     -120.3180846557 steps=   69 RMS= 0.69974E-02                               t=     1651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27216 E=    -120.029824915466     steps=  108 RMS= 0.75130E-02 Markov E=    -121.037699237543     t=     1651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27217 E=    -121.050571042816     steps=   78 RMS= 0.76249E-02 Markov E=    -121.037699237543     t=     1651.5
guidesymopt> initial guidesym value for identity orientation=    -20.37173428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48807592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41361313     iterations=     7 aa    -0.328243E-01    -1.71504         2.10741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20103784     iterations=     8 aa     0.871007E-01   -0.293854       -0.179922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98583797     iterations=    16 aa    -0.898220       -0.829362         2.70387    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48807592     iterations=    15 aa     -1.13490        0.997036         2.83979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68804301     iterations=    11 aa     -1.14342       -0.363506         1.52673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40861093     iterations=    13 aa     0.202259       -0.641826        -1.36431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32986282     iterations=    11 aa      1.20933         1.11400        -2.19205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27586498     iterations=     9 aa      1.88305         1.06527        -1.75887    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.48807592     iterations=    18 aa     0.726401        -2.32253         1.13229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93311920     iterations=    20 aa     -1.62892         2.11044         1.39579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29334159     iterations=    10 aa     0.961992        -1.35841        -1.73095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98583797     iterations=     6 aa      2.40420       -0.631399E-01    0.700204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81820653     iterations=    12 aa    -0.945963         2.10825       -0.401709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25076618     iterations=     6 aa      1.09657         2.00949       -0.920664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40861093     iterations=    11 aa     -1.31502         2.20189       -0.374414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93311920     iterations=    27 aa     0.233112        -1.10968         1.77892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81820653     iterations=     8 aa     0.341185         2.45597       -0.927295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38635768     iterations=    11 aa    -0.329824E-01    0.219037E-01    0.967570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41361313     iterations=     7 aa      1.78961       -0.604489       -0.808793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81820653     iterations=    18 aa    -0.297003         2.36309       -0.693211    
guidesymopt> BEST orientation guidesym value     -21.48807592     for aa     -1.130307231        -1.858475008        0.2487639446     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0505710     RMS=    0.7624944858E-02
guidesymcheck> mean and sd:         0.3683703188        0.3159607447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3765437525        1.3765437525       -3.6347590483
guidesymcheck> mean and sd:         0.3600370236        0.3010126534 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.3344721217        1.5140257977       -3.3338352307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27218 E=    -119.510125224565     steps=   68 RMS= 0.61917E-02 Markov E=    -121.050571042816     t=     1651.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27219 E=    -120.417730526486     steps=   73 RMS= 0.74991E-02 Markov E=    -121.050571042816     t=     1651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27220 E=    -120.582698876990     steps=   88 RMS= 0.74680E-02 Markov E=    -121.050571042816     t=     1651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27221 E=    -120.515007645068     steps=   69 RMS= 0.62804E-02 Markov E=    -121.050571042816     t=     1651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27222 E=    -120.445941347306     steps=   95 RMS= 0.66712E-02 Markov E=    -121.050571042816     t=     1651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27223 E=    -119.987774373987     steps=   64 RMS= 0.72075E-02 Markov E=    -121.050571042816     t=     1651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27224 E=    -120.194863804735     steps=   88 RMS= 0.44060E-02 Markov E=    -121.050571042816     t=     1651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27225 E=    -121.050521221287     steps=   62 RMS= 0.72230E-02 Markov E=    -121.050571042816     t=     1651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27226 E=    -120.227795512135     steps=   75 RMS= 0.71898E-02 Markov E=    -121.050521221287     t=     1651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27227 E=    -120.981297927241     steps=   60 RMS= 0.66269E-02 Markov E=    -121.050521221287     t=     1651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27228 E=    -121.048021494973     steps=   78 RMS= 0.72706E-02 Markov E=    -121.050521221287     t=     1652.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27229 E=    -117.915175030942     steps=  102 RMS= 0.66273E-02 Markov E=    -121.048021494973     t=     1652.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27230 E=    -120.984391457502     steps=   75 RMS= 0.45810E-02 Markov E=    -121.048021494973     t=     1652.1
guidesymopt> initial guidesym value for identity orientation=    -20.41685551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39214808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95372163     iterations=    20 aa    -0.826254       -0.506295       -0.732520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83176886     iterations=    10 aa     -1.35324         1.83886       -0.192639    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39214808     iterations=    10 aa    -0.735588E-01     1.08709         1.51404    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39214808     iterations=    14 aa     0.963379        0.316900       -0.898565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83176886     iterations=    12 aa     -2.12787        0.883797        0.374255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84122688     iterations=    10 aa     -1.56724         1.48630       -0.129852    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39214808     iterations=    22 aa     0.801329E-01     1.04901         1.25540    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39214808     iterations=    16 aa      1.12070       -0.186937        -1.76794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98617311     iterations=     7 aa    -0.892241       -0.887247         2.78495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28698725     iterations=    11 aa    -0.106831         2.12956       -0.295803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84122688     iterations=    13 aa    -0.211580        -1.17776        -1.99054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20851809     iterations=     9 aa      1.66323       -0.268641         1.88204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35531029     iterations=     9 aa    -0.588453        -1.94509        -1.03883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83176886     iterations=    11 aa     0.883102       -0.200111        0.990345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23281583     iterations=    13 aa      2.10950        -1.63582       -0.230482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23277259     iterations=     8 aa     -2.23554        0.270132        -2.07383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35531029     iterations=     9 aa     -1.20189        0.576613         1.09040    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39214808     iterations=    10 aa     0.884188        0.453791       -0.612769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28698725     iterations=     9 aa    -0.335930        -1.03238        -1.11399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95516895     iterations=     9 aa     -1.12306        0.378279        -1.94143    
guidesymopt> BEST orientation guidesym value     -21.39214808     for aa     -2.161226329       -0.5671116495       -0.6217666033     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9843915     RMS=    0.4581022046E-02
guidesymcheck> mean and sd:         0.3925347946        0.3410350562 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3882002309        0.3444219077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7545136980        3.0890650791       -3.7754715983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27231 E=    -121.036154919739     steps=   82 RMS= 0.67699E-02 Markov E=    -120.984391457502     t=     1652.2
guidesymopt> initial guidesym value for identity orientation=    -20.53004757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59051776    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07044833     iterations=    11 aa      2.09604        -2.01772        -1.45073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90680991     iterations=     8 aa      1.35409        -1.83064       -0.191505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30502271     iterations=     8 aa     -1.51067       -0.940525        -1.25448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07044833     iterations=     8 aa    -0.428583       -0.831257        0.311639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52864706     iterations=    10 aa      1.54669         1.00950        0.462221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28276032     iterations=    16 aa     0.985828E-01    -2.32875        -1.83842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93816002     iterations=    13 aa    -0.578977         2.26856       -0.598489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27611158     iterations=     9 aa     -2.23408       -0.425548       -0.329159E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07044833     iterations=    10 aa     -1.71687         2.01152         1.29655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68977145     iterations=     8 aa    -0.516338        0.995451       -0.966443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93816002     iterations=     7 aa     -2.41805       -0.508665        0.939583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93816002     iterations=    26 aa     -1.75271         1.43871        0.584085E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28276032     iterations=     8 aa     -1.16070       -0.886589         1.24885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37701047     iterations=    13 aa     -1.63836        0.279918       -0.436662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29564280     iterations=     9 aa    -0.740873        -1.13754        -1.11036    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07044833     iterations=    12 aa      2.42207        -1.01600        -1.27945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52864706     iterations=     9 aa    -0.453959         1.88446        -2.49901    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39642908     iterations=    13 aa     0.481492        0.860272        0.467000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90680991     iterations=     8 aa     0.163567         1.00562        -1.81613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30502271     iterations=     7 aa    -0.558663        -1.52691       -0.262281    
guidesymopt> BEST orientation guidesym value     -21.39642908     for aa     0.4814920910        0.8602722527        0.4669998957     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0361549     RMS=    0.6769884054E-02
guidesymcheck> mean and sd:         0.3826298767        0.3240646315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5378306813        1.5378306813       -3.7701597018
guidesymcheck> mean and sd:         0.3874532280        0.3289776381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27232 E=    -121.237085027705     steps=   70 RMS= 0.55949E-02 Markov E=    -121.036154919739     t=     1652.2
guidesymopt> initial guidesym value for identity orientation=    -20.40171978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41867326    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55686111     iterations=    17 aa     0.858835        0.492546       -0.533197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29728071     iterations=     9 aa      2.46117       -0.722044E-01     2.27354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16879207     iterations=    10 aa      1.18121         1.79149        0.237342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.16879207     iterations=    13 aa    -0.102351        -1.07843         1.25603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16879207     iterations=    11 aa      2.17716        0.422385       -0.681801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41867326     iterations=    15 aa    -0.801354E-01    0.193403E-01     2.65951    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.55686111     iterations=    10 aa      1.13643       -0.317388        -1.96132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41867326     iterations=     8 aa     0.943984        -2.93608        0.280912E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45705171     iterations=    27 aa     -2.25728        0.144363       -0.314167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32208161     iterations=     7 aa     0.546569         1.70340         1.78704    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.55686111     iterations=    14 aa    -0.127286         1.09626         1.59412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50853986     iterations=    10 aa     -2.62311       -0.382543        0.442127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79964522     iterations=    14 aa     0.605266        -2.22168       -0.593149    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.55686111     iterations=     9 aa     -1.74324        -1.29429       -0.197949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32208161     iterations=     8 aa    -0.694226        -1.82434         1.58667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50853986     iterations=     8 aa     0.107101         2.81165       -0.733426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79964522     iterations=    23 aa      1.64054         2.45993         1.42489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41867326     iterations=    10 aa      1.00310        -2.91679        0.298731E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93014716     iterations=    18 aa      1.25866         2.34273        -1.26071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16879207     iterations=     8 aa      2.22631        -1.22118        -1.33973    
guidesymopt> BEST orientation guidesym value     -21.55686111     for aa     -1.743244118        -1.294289454       -0.1979489292     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2370850     RMS=    0.5594946070E-02
guidesymcheck> mean and sd:         0.3556401840        0.3027389862 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.3158768469        1.3158768469       -3.8664887140
      31        1.3282625374        1.3282625374       -3.6223517527
guidesymcheck> suggest replacing atom       31 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27233 E=     -120.7478935618 steps=   71 RMS= 0.57702E-02                               t=     1652.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27234 E=     -121.2366602083 steps=   36 RMS= 0.79843E-02                               t=     1652.3
guidesymcheck> mean and sd:         0.3636959374        0.3365995563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7951636320        3.1110404789       -3.8681694541
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27235 E=    -121.106299122933     steps=   96 RMS= 0.64292E-02 Markov E=    -121.237085027705     t=     1652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27236 E=    -121.510373513683     steps=  111 RMS= 0.73581E-02 Markov E=    -121.237085027705     t=     1652.4
guidesymopt> initial guidesym value for identity orientation=    -20.21777126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46960119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35942460     iterations=     8 aa     0.124022       -0.655991        -1.53385    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03912820     iterations=    10 aa      1.60069        -2.41255        -1.57524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19685195     iterations=     9 aa     -1.59517       -0.449173        0.277399    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03912820     iterations=     9 aa    -0.126144E-01     2.29532        0.933536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00759394     iterations=     7 aa    -0.115681        0.352008        -1.42675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46960119     iterations=     8 aa     -2.59065        -1.47198        0.977809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24588303     iterations=     7 aa    -0.236258        -3.07263        0.902964E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72928726     iterations=    16 aa      1.15397         2.21179        -1.10759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72928726     iterations=    10 aa     -1.85021         1.26900        0.389769    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03912820     iterations=    13 aa     0.209869         2.24874        0.831431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76931240     iterations=    13 aa      1.99570        -1.12092        0.512345    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28406939     iterations=    10 aa    -0.638018         1.12185         2.32868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24588303     iterations=    12 aa      1.35199        -2.80939        0.124859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06569756     iterations=     7 aa    -0.926510         1.83024        0.685939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48865189     iterations=     9 aa     0.806250        0.415235        0.429410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22043001     iterations=    11 aa    -0.256101E-01   -0.608969E-01     1.27690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03912820     iterations=     9 aa     0.961076E-01     2.27485        0.884567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24108992     iterations=     8 aa     0.817421         1.29407       -0.508668    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28406939     iterations=    16 aa      1.12112       -0.205917        -1.76283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72928726     iterations=    16 aa      1.62637         2.03778        -1.25029    
guidesymopt> BEST orientation guidesym value     -21.28406939     for aa    -0.6380184909         1.121853308         2.328678872     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5103735     RMS=    0.7358061921E-02
guidesymcheck> mean and sd:         0.3928344241        0.3509929716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9749886956        1.9749886956       -3.8245367106
guidesymcheck> mean and sd:         0.3980954982        0.3230653975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27237 E=    -120.899791679630     steps=   77 RMS= 0.71856E-02 Markov E=    -121.510373513683     t=     1652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27238 E=    -120.615479295821     steps=   81 RMS= 0.77049E-02 Markov E=    -121.510373513683     t=     1652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27239 E=    -120.762845571830     steps=   77 RMS= 0.77822E-02 Markov E=    -121.510373513683     t=     1652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27240 E=    -120.863529450267     steps=   77 RMS= 0.51809E-02 Markov E=    -121.510373513683     t=     1652.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27241 E=    -120.733294904597     steps=  104 RMS= 0.56983E-02 Markov E=    -121.510373513683     t=     1652.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27242 E=    -121.404094073139     steps=   99 RMS= 0.73327E-02 Markov E=    -121.510373513683     t=     1652.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27243 E=    -121.511558192578     steps=   81 RMS= 0.67120E-02 Markov E=    -121.510373513683     t=     1652.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27244 E=    -119.694345235784     steps=   80 RMS= 0.68359E-02 Markov E=    -121.511558192578     t=     1652.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27245 E=    -121.512227277966     steps=   96 RMS= 0.60178E-02 Markov E=    -121.511558192578     t=     1652.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27246 E=    -119.706497031250     steps=  116 RMS= 0.76530E-02 Markov E=    -121.512227277966     t=     1653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27247 E=    -121.511970119031     steps=   69 RMS= 0.57598E-02 Markov E=    -121.512227277966     t=     1653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27248 E=    -120.756212885176     steps=  119 RMS= 0.65610E-02 Markov E=    -121.511970119031     t=     1653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27249 E=    -121.510743611659     steps=   62 RMS= 0.70256E-02 Markov E=    -121.511970119031     t=     1653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27250 E=    -120.834318127855     steps=   58 RMS= 0.65056E-02 Markov E=    -121.510743611659     t=     1653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27251 E=    -120.668607057104     steps=   62 RMS= 0.59660E-02 Markov E=    -121.510743611659     t=     1653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27252 E=    -121.512105690508     steps=   65 RMS= 0.51554E-02 Markov E=    -121.510743611659     t=     1653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27253 E=    -119.319987347437     steps=   70 RMS= 0.70413E-02 Markov E=    -121.512105690508     t=     1653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27254 E=    -120.377317181520     steps=   76 RMS= 0.57220E-02 Markov E=    -121.512105690508     t=     1653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27255 E=    -120.848454716434     steps=   58 RMS= 0.72817E-02 Markov E=    -121.512105690508     t=     1653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27256 E=    -121.281440204651     steps=   61 RMS= 0.69078E-02 Markov E=    -121.512105690508     t=     1653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27257 E=    -119.991406568336     steps=  102 RMS= 0.57596E-02 Markov E=    -121.512105690508     t=     1653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27258 E=    -120.235591065257     steps=   65 RMS= 0.74046E-02 Markov E=    -121.512105690508     t=     1653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27259 E=    -120.469077643188     steps=  148 RMS= 0.55562E-02 Markov E=    -121.512105690508     t=     1653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27260 E=    -119.934811069393     steps=   79 RMS= 0.58420E-02 Markov E=    -121.512105690508     t=     1653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27261 E=    -121.512115854355     steps=   63 RMS= 0.69009E-02 Markov E=    -121.512105690508     t=     1653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27262 E=    -120.930582063724     steps=   86 RMS= 0.68086E-02 Markov E=    -121.512115854355     t=     1653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27263 E=    -120.513882400962     steps=   69 RMS= 0.72106E-02 Markov E=    -121.512115854355     t=     1653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27264 E=    -120.558652125495     steps=  108 RMS= 0.74289E-02 Markov E=    -121.512115854355     t=     1653.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27265 E=    -119.837632515748     steps=  129 RMS= 0.77198E-02 Markov E=    -121.512115854355     t=     1653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27266 E=    -120.487108676600     steps=   94 RMS= 0.61645E-02 Markov E=    -121.512115854355     t=     1653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27267 E=    -120.303442948023     steps=   81 RMS= 0.49344E-02 Markov E=    -121.512115854355     t=     1654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27268 E=    -120.893090925172     steps=   65 RMS= 0.60958E-02 Markov E=    -121.512115854355     t=     1654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27269 E=    -121.511939621514     steps=   61 RMS= 0.64431E-02 Markov E=    -121.512115854355     t=     1654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27270 E=    -121.308223646082     steps=   55 RMS= 0.77586E-02 Markov E=    -121.511939621514     t=     1654.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27271 E=    -121.311060761698     steps=  159 RMS= 0.56471E-02 Markov E=    -121.511939621514     t=     1654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27272 E=    -120.795151995596     steps=   85 RMS= 0.43549E-02 Markov E=    -121.511939621514     t=     1654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27273 E=    -120.710482406852     steps=   96 RMS= 0.73139E-02 Markov E=    -121.511939621514     t=     1654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27274 E=    -120.849967073067     steps=   78 RMS= 0.72272E-02 Markov E=    -121.511939621514     t=     1654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27275 E=    -119.506060222611     steps=  103 RMS= 0.65845E-02 Markov E=    -121.511939621514     t=     1654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27276 E=    -119.264546781047     steps=   89 RMS= 0.67748E-02 Markov E=    -121.511939621514     t=     1654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27277 E=    -120.615510127167     steps=   86 RMS= 0.72595E-02 Markov E=    -121.511939621514     t=     1654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27278 E=    -120.570042393255     steps=   93 RMS= 0.69506E-02 Markov E=    -121.511939621514     t=     1654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27279 E=    -120.839930530329     steps=  113 RMS= 0.76994E-02 Markov E=    -121.511939621514     t=     1654.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27280 E=    -120.234753362058     steps=   78 RMS= 0.73772E-02 Markov E=    -121.511939621514     t=     1654.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27281 E=    -119.470790418486     steps=   81 RMS= 0.71828E-02 Markov E=    -121.511939621514     t=     1654.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27282 E=    -121.310593094464     steps=   66 RMS= 0.78137E-02 Markov E=    -121.511939621514     t=     1654.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27283 E=    -119.024615605977     steps=   91 RMS= 0.79797E-02 Markov E=    -121.511939621514     t=     1654.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27284 E=    -119.169138616725     steps=   78 RMS= 0.75509E-02 Markov E=    -121.511939621514     t=     1654.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27285 E=    -120.088965010856     steps=  133 RMS= 0.72817E-02 Markov E=    -121.511939621514     t=     1654.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27286 E=    -120.741448908727     steps=   79 RMS= 0.62970E-02 Markov E=    -121.511939621514     t=     1655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27287 E=    -120.824351060567     steps=   70 RMS= 0.49838E-02 Markov E=    -121.511939621514     t=     1655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27288 E=    -120.589254292377     steps=   98 RMS= 0.61484E-02 Markov E=    -121.511939621514     t=     1655.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27289 E=    -119.366725461667     steps=  102 RMS= 0.77401E-02 Markov E=    -121.511939621514     t=     1655.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27290 E=    -121.512275994875     steps=   76 RMS= 0.42247E-02 Markov E=    -121.511939621514     t=     1655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27291 E=    -118.869078261767     steps=   87 RMS= 0.71346E-02 Markov E=    -121.512275994875     t=     1655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27292 E=    -118.864304316329     steps=   90 RMS= 0.58285E-02 Markov E=    -121.512275994875     t=     1655.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27293 E=    -121.067961905492     steps=   72 RMS= 0.52778E-02 Markov E=    -121.512275994875     t=     1655.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27294 E=    -120.015798331768     steps=   79 RMS= 0.67133E-02 Markov E=    -121.512275994875     t=     1655.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27295 E=    -120.058667908921     steps=   74 RMS= 0.66605E-02 Markov E=    -121.512275994875     t=     1655.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27296 E=    -120.306211705243     steps=  104 RMS= 0.62475E-02 Markov E=    -121.512275994875     t=     1655.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27297 E=    -121.511643859289     steps=   83 RMS= 0.61469E-02 Markov E=    -121.512275994875     t=     1655.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27298 E=    -121.512078635204     steps=   56 RMS= 0.66306E-02 Markov E=    -121.511643859289     t=     1655.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27299 E=    -120.343902741263     steps=   97 RMS= 0.79147E-02 Markov E=    -121.512078635204     t=     1655.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27300 E=    -120.298303974393     steps=  142 RMS= 0.73232E-02 Markov E=    -121.512078635204     t=     1655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27301 E=    -120.596657006446     steps=   83 RMS= 0.63567E-02 Markov E=    -121.512078635204     t=     1655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27302 E=    -120.408532708404     steps=   88 RMS= 0.65843E-02 Markov E=    -121.512078635204     t=     1655.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27303 E=    -120.504026604914     steps=  115 RMS= 0.76557E-02 Markov E=    -121.512078635204     t=     1655.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27304 E=    -119.574837527329     steps=   88 RMS= 0.67516E-02 Markov E=    -121.512078635204     t=     1655.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27305 E=    -120.993524213190     steps=  105 RMS= 0.74340E-02 Markov E=    -121.512078635204     t=     1655.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27306 E=    -120.618626346687     steps=  140 RMS= 0.79509E-02 Markov E=    -121.512078635204     t=     1656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27307 E=    -120.595648422622     steps=   73 RMS= 0.49849E-02 Markov E=    -121.512078635204     t=     1656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27308 E=    -120.245338781896     steps=   83 RMS= 0.76238E-02 Markov E=    -121.512078635204     t=     1656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27309 E=    -120.240900355207     steps=   82 RMS= 0.73596E-02 Markov E=    -121.512078635204     t=     1656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27310 E=    -120.025636914582     steps=   75 RMS= 0.76872E-02 Markov E=    -121.512078635204     t=     1656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27311 E=    -121.510154188809     steps=   63 RMS= 0.74860E-02 Markov E=    -121.512078635204     t=     1656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27312 E=    -121.512380611356     steps=   85 RMS= 0.45828E-02 Markov E=    -121.510154188809     t=     1656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27313 E=    -120.551201139032     steps=  116 RMS= 0.73241E-02 Markov E=    -121.512380611356     t=     1656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27314 E=    -120.644360704294     steps=  168 RMS= 0.77153E-02 Markov E=    -121.512380611356     t=     1656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27315 E=    -120.318242693152     steps=  167 RMS= 0.61516E-02 Markov E=    -121.512380611356     t=     1656.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27316 E=    -120.879859499635     steps=   95 RMS= 0.67829E-02 Markov E=    -121.512380611356     t=     1656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27317 E=    -121.512373110170     steps=   61 RMS= 0.37956E-02 Markov E=    -121.512380611356     t=     1656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27318 E=    -120.944864247727     steps=   79 RMS= 0.75743E-02 Markov E=    -121.512373110170     t=     1656.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27319 E=    -121.168260007648     steps=  130 RMS= 0.61707E-02 Markov E=    -121.512373110170     t=     1656.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27320 E=    -121.510230430106     steps=   69 RMS= 0.72971E-02 Markov E=    -121.512373110170     t=     1656.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27321 E=    -121.302099415802     steps=   73 RMS= 0.73736E-02 Markov E=    -121.510230430106     t=     1656.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27322 E=    -120.143347264278     steps=   89 RMS= 0.48441E-02 Markov E=    -121.510230430106     t=     1656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27323 E=    -121.233221928172     steps=   72 RMS= 0.74759E-02 Markov E=    -121.510230430106     t=     1656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27324 E=    -120.852742431358     steps=   82 RMS= 0.72551E-02 Markov E=    -121.510230430106     t=     1657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27325 E=    -120.933412504533     steps=  107 RMS= 0.78574E-02 Markov E=    -121.510230430106     t=     1657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27326 E=    -120.660866010225     steps=   87 RMS= 0.62734E-02 Markov E=    -121.510230430106     t=     1657.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27327 E=    -120.517419908428     steps=   74 RMS= 0.68537E-02 Markov E=    -121.510230430106     t=     1657.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27328 E=    -120.060502758801     steps=   98 RMS= 0.75207E-02 Markov E=    -121.510230430106     t=     1657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27329 E=    -120.397276627840     steps=  143 RMS= 0.70703E-02 Markov E=    -121.510230430106     t=     1657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27330 E=    -120.603788181380     steps=   83 RMS= 0.67159E-02 Markov E=    -121.510230430106     t=     1657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27331 E=    -121.171021847531     steps=   82 RMS= 0.75116E-02 Markov E=    -121.510230430106     t=     1657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27332 E=    -121.511779688178     steps=   64 RMS= 0.66016E-02 Markov E=    -121.510230430106     t=     1657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27333 E=    -121.512224226114     steps=   63 RMS= 0.64042E-02 Markov E=    -121.511779688178     t=     1657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27334 E=    -119.209193059580     steps=  119 RMS= 0.78765E-02 Markov E=    -121.512224226114     t=     1657.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27335 E=    -120.796488214834     steps=   93 RMS= 0.74148E-02 Markov E=    -121.512224226114     t=     1657.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27336 E=    -121.511897226471     steps=   64 RMS= 0.76958E-02 Markov E=    -121.512224226114     t=     1657.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27337 E=    -121.296834357188     steps=  105 RMS= 0.76305E-02 Markov E=    -121.511897226471     t=     1657.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27338 E=    -119.514040664836     steps=  116 RMS= 0.72534E-02 Markov E=    -121.511897226471     t=     1657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27339 E=    -121.281494384777     steps=   69 RMS= 0.68116E-02 Markov E=    -121.511897226471     t=     1657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27340 E=    -119.898435282169     steps=   98 RMS= 0.71734E-02 Markov E=    -121.511897226471     t=     1657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27341 E=    -121.140200038583     steps=  170 RMS= 0.79461E-02 Markov E=    -121.511897226471     t=     1657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27342 E=    -121.014760368391     steps=   96 RMS= 0.53673E-02 Markov E=    -121.511897226471     t=     1658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27343 E=    -120.814064414100     steps=   59 RMS= 0.43791E-02 Markov E=    -121.511897226471     t=     1658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27344 E=    -121.109896992499     steps=   90 RMS= 0.55324E-02 Markov E=    -121.511897226471     t=     1658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27345 E=    -121.511999738568     steps=   62 RMS= 0.60748E-02 Markov E=    -121.511897226471     t=     1658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27346 E=    -121.512058201560     steps=   56 RMS= 0.60046E-02 Markov E=    -121.511999738568     t=     1658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27347 E=    -119.000700885276     steps=  196 RMS= 0.78683E-02 Markov E=    -121.512058201560     t=     1658.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27348 E=    -121.511341201184     steps=   71 RMS= 0.78854E-02 Markov E=    -121.512058201560     t=     1658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27349 E=    -121.368932735259     steps=  100 RMS= 0.72297E-02 Markov E=    -121.511341201184     t=     1658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27350 E=    -120.012932749760     steps=  112 RMS= 0.54941E-02 Markov E=    -121.511341201184     t=     1658.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27351 E=    -119.270554354451     steps=  117 RMS= 0.61802E-02 Markov E=    -121.511341201184     t=     1658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27352 E=    -121.511488031185     steps=   74 RMS= 0.48326E-02 Markov E=    -121.511341201184     t=     1658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27353 E=    -119.128756364469     steps=   92 RMS= 0.68303E-02 Markov E=    -121.511488031185     t=     1658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27354 E=    -121.511707773726     steps=   81 RMS= 0.75000E-02 Markov E=    -121.511488031185     t=     1658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27355 E=    -119.391424522672     steps=  154 RMS= 0.60357E-02 Markov E=    -121.511707773726     t=     1658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27356 E=    -121.510488848697     steps=   67 RMS= 0.70847E-02 Markov E=    -121.511707773726     t=     1658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27357 E=    -120.203208810407     steps=   88 RMS= 0.73386E-02 Markov E=    -121.510488848697     t=     1658.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27358 E=    -120.756493179245     steps=  143 RMS= 0.69503E-02 Markov E=    -121.510488848697     t=     1658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27359 E=    -120.334083770076     steps=  114 RMS= 0.72398E-02 Markov E=    -121.510488848697     t=     1658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27360 E=    -121.512016768250     steps=   65 RMS= 0.53446E-02 Markov E=    -121.510488848697     t=     1659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27361 E=    -120.400745053676     steps=  114 RMS= 0.79423E-02 Markov E=    -121.512016768250     t=     1659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27362 E=    -121.512124499523     steps=   59 RMS= 0.61208E-02 Markov E=    -121.512016768250     t=     1659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27363 E=    -120.801971265581     steps=  103 RMS= 0.71624E-02 Markov E=    -121.512124499523     t=     1659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27364 E=    -121.511913659793     steps=   67 RMS= 0.69822E-02 Markov E=    -121.512124499523     t=     1659.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27365 E=    -119.757287844308     steps=  182 RMS= 0.75213E-02 Markov E=    -121.511913659793     t=     1659.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27366 E=    -121.053189994729     steps=   58 RMS= 0.75319E-02 Markov E=    -121.511913659793     t=     1659.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27367 E=    -121.075711982229     steps=   73 RMS= 0.61481E-02 Markov E=    -121.511913659793     t=     1659.3
guidesymopt> initial guidesym value for identity orientation=    -20.15478243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24135244    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32841486     iterations=    13 aa     -2.22100         1.40463        -1.35366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31292076     iterations=    12 aa     -1.52289       -0.638722         2.23100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85209264     iterations=     6 aa     0.617105        0.890981        -1.12297    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32841486     iterations=    16 aa     0.297756        -2.33959        0.964081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55725774     iterations=    16 aa     0.325056         2.30578       -0.844765    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32841486     iterations=    10 aa    -0.654256        -2.12455        0.524643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11538567     iterations=    17 aa      1.79174       -0.457754       -0.186802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53252808     iterations=     9 aa    -0.474515         2.22502       -0.742325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22324806     iterations=     7 aa      1.58975        -1.54508         1.39933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84253890     iterations=     8 aa      2.48706         1.60887        0.460751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24135244     iterations=     9 aa      2.61500         1.64182        0.533417E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30340566     iterations=     8 aa     0.656027         1.63443        -2.48584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23450662     iterations=     7 aa     -1.93365        -1.19838        0.343807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02651838     iterations=    15 aa      1.38817         1.65152        0.926764E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31292076     iterations=    11 aa      1.48372        -1.19997        0.363657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65142046     iterations=    16 aa    -0.791831        0.471734        0.422042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53252808     iterations=     8 aa     0.873710       -0.437355        0.419670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31292076     iterations=    15 aa     -1.47770       -0.189592         1.81666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65142046     iterations=    10 aa     0.674037        -2.18338       -0.545645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55725774     iterations=    33 aa    -0.778451       -0.990498        -2.35573    
guidesymopt> BEST orientation guidesym value     -21.32841486     for aa     -2.220998340         1.404632017        -1.353664137     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0757120     RMS=    0.6148090346E-02
guidesymcheck> mean and sd:         0.3697504932        0.3257241863 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.3803118232        1.3803118232       -3.6085615603
       8        1.4968018684        1.4968018684       -3.7116749327
guidesymcheck> suggest replacing atom        8 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27368 E=     -119.2090266684 steps=   79 RMS= 0.78478E-02                               t=     1659.4
guidesymcheck> suggest replacing atom       31 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27369 E=     -119.9228034885 steps=   62 RMS= 0.79585E-02                               t=     1659.5
guidesymcheck> mean and sd:         0.3708286818        0.3185776293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4035229077        1.4332683433       -3.4844046316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27370 E=    -119.416033557911     steps=  115 RMS= 0.67152E-02 Markov E=    -121.075711982229     t=     1659.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27371 E=    -120.612497202338     steps=   84 RMS= 0.77109E-02 Markov E=    -121.075711982229     t=     1659.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27372 E=    -120.444658689729     steps=   91 RMS= 0.61006E-02 Markov E=    -121.075711982229     t=     1659.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27373 E=    -121.075585393569     steps=   76 RMS= 0.64950E-02 Markov E=    -121.075711982229     t=     1659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27374 E=    -119.652636996679     steps=   68 RMS= 0.69656E-02 Markov E=    -121.075585393569     t=     1659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27375 E=    -119.285681592498     steps=   87 RMS= 0.52059E-02 Markov E=    -121.075585393569     t=     1659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27376 E=    -121.068388341935     steps=   59 RMS= 0.57913E-02 Markov E=    -121.075585393569     t=     1659.8
guidesymopt> initial guidesym value for identity orientation=    -20.19420061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27735405    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93619010     iterations=     7 aa     0.359481         2.20520        0.721937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31178073     iterations=    15 aa    -0.268373       -0.200800       -0.641956    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24535891     iterations=    12 aa     -2.36130        0.539039        -1.08390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27358206     iterations=     9 aa      2.63376       -0.485897         1.88689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29901472     iterations=    15 aa     -2.09740       -0.822732        0.155681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93619010     iterations=     9 aa    -0.514166       -0.869797        0.476993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66899319     iterations=    11 aa     0.219846        -1.00641        -1.05216    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24535891     iterations=    10 aa     -1.74389        -1.31060       -0.175872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32974850     iterations=     9 aa     -1.52063       -0.760432         2.34570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27735405     iterations=    10 aa     -1.50880        -2.81816       -0.842215E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29901472     iterations=     9 aa     -1.81822        -1.38931        0.450278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93619010     iterations=    14 aa      1.14270         1.82641        0.274643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14065656     iterations=     9 aa      1.75617        0.364196        -1.73484    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24535891     iterations=    20 aa    -0.833452        -2.04651        0.435085    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24535891     iterations=     9 aa    -0.743684E-01    -2.30089        0.813173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06557037     iterations=     9 aa     -1.77377       -0.172878        0.333202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19698577     iterations=    12 aa      1.24349        -1.54826        -1.04611    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24535891     iterations=    14 aa     0.404236        0.897159        0.641228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93619010     iterations=    20 aa    -0.872628         1.54067        -3.13234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32974850     iterations=     9 aa      2.00702       -0.369566         1.02261    
guidesymopt> BEST orientation guidesym value     -21.24535891     for aa    -0.7436842904E-01    -2.300892931        0.8131732819     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0683883     RMS=    0.5791340672E-02
guidesymcheck> mean and sd:         0.4148507342        0.4697815215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.2090124957        3.2090124957       -3.7576753698
guidesymcheck> mean and sd:         0.4105884369        0.4543344037 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.0800956871        6.2891081828       -3.7576753698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27377 E=    -120.690029661320     steps=   63 RMS= 0.68798E-02 Markov E=    -121.068388341935     t=     1659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27378 E=    -120.279422550542     steps=   73 RMS= 0.76167E-02 Markov E=    -121.068388341935     t=     1659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27379 E=    -119.830551406924     steps=   98 RMS= 0.74385E-02 Markov E=    -121.068388341935     t=     1660.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27380 E=    -119.591259306970     steps=  143 RMS= 0.50717E-02 Markov E=    -121.068388341935     t=     1660.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27381 E=    -121.271730901695     steps=   81 RMS= 0.68515E-02 Markov E=    -121.068388341935     t=     1660.1
guidesymopt> initial guidesym value for identity orientation=    -20.38575549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49871295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31142236     iterations=    10 aa     0.835631         1.80701       -0.777575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02830489     iterations=    11 aa      1.21512        0.191122        0.832192E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49871295     iterations=    12 aa    -0.646577E-01    0.328581E-01   -0.293425    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19186547     iterations=     8 aa     0.874552        0.457243       -0.596835    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19186547     iterations=     9 aa     -2.35688        0.634720        -1.12903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45612381     iterations=     7 aa     0.583499         1.38568        -1.70024    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19186547     iterations=    15 aa     0.627206        0.741694        0.114883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03464774     iterations=     8 aa    -0.769094        0.193644       -0.511723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12442470     iterations=    12 aa     0.181436        -1.11366         1.68275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79068842     iterations=    12 aa    -0.929192        0.270390        0.882287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21652843     iterations=    13 aa     -1.76613       -0.434621        0.619388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79887617     iterations=    10 aa     0.855529       -0.444558        0.450201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79068842     iterations=    10 aa      2.35646        0.762861         1.09708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24931621     iterations=     9 aa     0.126648E-01     1.50259        0.296295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31142236     iterations=    12 aa     0.224517        -1.21051        0.546040E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79887617     iterations=    10 aa     0.731419       -0.614486        0.453656E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56666990     iterations=    13 aa     -1.27907       -0.593643         1.52531    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19186547     iterations=     9 aa      1.08444       -0.900509        -2.66559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13208012     iterations=    12 aa      1.85736       -0.331419         2.24520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10586792     iterations=    13 aa    -0.382712        0.410995         1.24819    
guidesymopt> BEST orientation guidesym value     -21.19186547     for aa      1.084438083       -0.9005094957        -2.665588357     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2717309     RMS=    0.6851453524E-02
guidesymcheck> mean and sd:         0.4225196310        0.4633320022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.1871197758        3.1871197758       -3.7627951401
guidesymcheck> mean and sd:         0.4413429622        0.4849213061 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.0704094002        6.2575291760       -3.7627951401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27382 E=    -120.089401899040     steps=  138 RMS= 0.65361E-02 Markov E=    -121.271730901695     t=     1660.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27383 E=    -120.840358652307     steps=   76 RMS= 0.73702E-02 Markov E=    -121.271730901695     t=     1660.3
guidesymopt> initial guidesym value for identity orientation=    -20.49783293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21427266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81115531     iterations=    20 aa     0.425731       -0.895716       -0.767591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46485089     iterations=     8 aa     -1.52507        -1.38388       -0.668923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40169177     iterations=    12 aa      1.45170       -0.373777         2.08737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22570041     iterations=     7 aa    -0.597396        0.318112E-01   -0.984033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63746762     iterations=     9 aa     -1.28990        0.119552        0.550286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20555272     iterations=    19 aa     -1.74296       -0.118043        0.222811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81120795     iterations=    19 aa    -0.664455        0.632607       -0.285079E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81120795     iterations=    15 aa    -0.365826        0.870495       -0.792654    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63746762     iterations=     9 aa    -0.779548         1.07838       -0.910546    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21427266     iterations=     9 aa     0.860500        0.473820       -0.542674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63746762     iterations=    13 aa     -1.19372        0.451951        0.875517E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42413342     iterations=    13 aa     0.312925       -0.371039         2.50062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14624180     iterations=    18 aa    -0.446583         2.30633        0.928120E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40169177     iterations=    10 aa      1.08254       -0.770674         1.48733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21232190     iterations=     9 aa      1.26422        -1.56348        -1.35936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63746762     iterations=    10 aa      1.05528        -1.63454       -0.796154    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21427266     iterations=     8 aa      1.08155       -0.385791E-01    -1.52278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08235501     iterations=     7 aa    -0.533027       -0.200272         1.69585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81120795     iterations=     8 aa      2.27946       -0.340178        0.640158    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25790346     iterations=    12 aa     -1.08948        0.884583        -2.62304    
guidesymopt> BEST orientation guidesym value     -21.25790346     for aa     -1.089477991        0.8845825766        -2.623040061     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8403587     RMS=    0.7370157496E-02
guidesymcheck> mean and sd:         0.3702641227        0.2528117704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.2882596330        1.2882596330       -3.7540829018
guidesymcheck> mean and sd:         0.3946252317        0.2974663846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4840930697        1.8303926906       -3.3875052496
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27384 E=    -120.528208891006     steps=   89 RMS= 0.77140E-02 Markov E=    -120.840358652307     t=     1660.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27385 E=    -118.465441562621     steps=  104 RMS= 0.56307E-02 Markov E=    -120.840358652307     t=     1660.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27386 E=    -120.356296454793     steps=  114 RMS= 0.66012E-02 Markov E=    -120.840358652307     t=     1660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27387 E=    -120.839576917933     steps=   53 RMS= 0.73627E-02 Markov E=    -120.840358652307     t=     1660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27388 E=    -119.290152500313     steps=   93 RMS= 0.71251E-02 Markov E=    -120.839576917933     t=     1660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27389 E=    -121.270752353010     steps=   73 RMS= 0.79760E-02 Markov E=    -120.839576917933     t=     1660.6
guidesymopt> initial guidesym value for identity orientation=    -20.50740439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61266184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37102494     iterations=    11 aa    -0.456789       -0.516860        -1.62285    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73682875     iterations=    11 aa     -1.02996        -2.07505        -1.63119    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87530224     iterations=    28 aa    -0.243562         2.32762       -0.667013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83184581     iterations=    10 aa    -0.109571        0.985128        -1.24698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49388416     iterations=     8 aa     -2.02639        0.839762         1.35853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32933630     iterations=    10 aa      1.23976       -0.720440       -0.882986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46813548     iterations=     8 aa     -1.35343        -2.75563        0.911386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42709430     iterations=     9 aa      2.60825       -0.805832       -0.542068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83184581     iterations=    14 aa    -0.315391        -2.39211       -0.951145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73682875     iterations=    19 aa    -0.944554        0.834335        0.143863E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00621682     iterations=     8 aa     0.299005E-01     1.07271         1.37348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32933630     iterations=    11 aa      1.28345       -0.597275       -0.733470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83184581     iterations=    14 aa      2.37997        0.757071         1.10158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38595942     iterations=     6 aa     -1.46457         1.11067         1.69377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32933630     iterations=     9 aa     0.309812         1.81572         2.20606    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00621682     iterations=     9 aa     0.584490        0.792170        0.266316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82624231     iterations=    10 aa     -2.10662        0.686153        -1.09802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54305335     iterations=    19 aa     -1.03105        -2.74494       -0.226999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83184581     iterations=    16 aa     -1.06682       -0.345591         2.01043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46813548     iterations=    12 aa     0.626858        0.136787         1.50830    
guidesymopt> BEST orientation guidesym value     -21.00621682     for aa     0.5844904164        0.7921700340        0.2663161793     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2707524     RMS=    0.7976005642E-02
guidesymcheck> mean and sd:         0.4373738181        0.3833337982 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.6389892446        1.6389892446       -3.8732691764
      21        2.1605906563        2.1605906563       -3.7711016228
guidesymcheck> suggest replacing atom       21 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27390 E=     -119.8325877353 steps=  104 RMS= 0.78247E-02                               t=     1660.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27391 E=     -120.5345269842 steps=  107 RMS= 0.66667E-02                               t=     1660.8
guidesymcheck> mean and sd:         0.4484347445        0.3873967262 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6964469175        3.3354361621       -2.6298457561
      21        2.0736086033        4.2341992596       -3.6017457153
guidesymcheck> suggest replacing atom       21 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27392 E=     -121.1713985135 steps=   70 RMS= 0.68995E-02                               t=     1660.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27393 E=     -121.2722319538 steps=   83 RMS= 0.69663E-02                               t=     1660.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27394 E=    -121.237497235790     steps=   86 RMS= 0.64562E-02 Markov E=    -121.270752353010     t=     1660.9
guidesymopt> initial guidesym value for identity orientation=    -20.39052883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51738041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11505883     iterations=    11 aa     -1.80803       -0.576269        -1.54027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64031619     iterations=    12 aa    -0.543743         1.02433       -0.947358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32323069     iterations=    11 aa     0.427340       -0.337387         2.98801    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37279962     iterations=    13 aa     -2.04409       -0.827719       -0.470296    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37279962     iterations=    17 aa     0.313803        -2.33691        0.983901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64339918     iterations=    19 aa    -0.473442        -2.30185        -1.66591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18544281     iterations=    11 aa    -0.925683         1.77972        -1.38693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46751555     iterations=    28 aa    -0.144889         1.96120        0.788329E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90430374     iterations=     9 aa     -1.02373        -2.36867        -1.20114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12378903     iterations=     8 aa      2.32322        0.117997E-01   -0.877771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46751555     iterations=    14 aa      1.75788         1.29568        -1.18337    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37279962     iterations=    12 aa     0.974563        0.287514       -0.938206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90430374     iterations=    16 aa      1.52848        -1.61779       -0.735078E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90430374     iterations=    24 aa     -1.04701       -0.360751         1.97747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46751555     iterations=    12 aa    -0.257942        -1.15713       -0.410483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90430374     iterations=    25 aa      2.37665        0.621544         1.02193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12378903     iterations=    11 aa    -0.857509       -0.476770       -0.552486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64339918     iterations=     8 aa      1.59542        -1.01122       -0.190134    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37279962     iterations=    16 aa     -2.32900        0.857570        -1.20211    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37279962     iterations=     8 aa     0.763487        0.610495       -0.228146    
guidesymopt> BEST orientation guidesym value     -21.37279962     for aa     0.9745629427        0.2875140830       -0.9382062821     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2374972     RMS=    0.6456193370E-02
guidesymcheck> mean and sd:         0.3908042280        0.3619398703 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.0705250508        2.0705250508       -3.6271346338
guidesymcheck> mean and sd:         0.3971021120        0.3733872880 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7883572692        2.6296715693       -3.7021057974
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27395 E=    -120.563480159461     steps=   65 RMS= 0.69394E-02 Markov E=    -121.237497235790     t=     1661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27396 E=    -120.062593370926     steps=   82 RMS= 0.66999E-02 Markov E=    -121.237497235790     t=     1661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27397 E=    -120.832703643021     steps=  113 RMS= 0.78320E-02 Markov E=    -121.237497235790     t=     1661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27398 E=    -121.253312430046     steps=   59 RMS= 0.74820E-02 Markov E=    -121.237497235790     t=     1661.1
guidesymopt> initial guidesym value for identity orientation=    -20.28839314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54844753    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76526667     iterations=    24 aa     -1.08369       -0.457948         2.15325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54844753     iterations=     8 aa    -0.517430E-01    0.958679E-01    0.311059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64510784     iterations=    10 aa      1.00928        0.239245         1.93768    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13133304     iterations=    32 aa     -1.84078        -1.16506       -0.289953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76526667     iterations=    12 aa     -1.07962       -0.295214         1.91965    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13133304     iterations=     7 aa     -2.35882        0.567397        -1.12133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08544407     iterations=    12 aa     0.725480        -1.27936        -1.21673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16082370     iterations=    19 aa     0.770039         1.87591       -0.462490    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13133304     iterations=    16 aa     0.448595        0.882414        0.520184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40812202     iterations=    11 aa      1.64950       -0.876393       -0.114210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55715861     iterations=    10 aa      2.03736        0.166114        0.991766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54844753     iterations=    13 aa      1.75931        -2.47545        0.453586E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35071790     iterations=     9 aa      1.21098        0.630895       -0.580802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76526667     iterations=    24 aa     0.346419        -2.27060       -0.690097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32423073     iterations=    22 aa      1.26187        -1.75882         1.18158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01938048     iterations=    22 aa     -1.68788        0.504195       -0.445181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05434076     iterations=    13 aa      1.30095        -2.45250        0.553334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37076494     iterations=     9 aa     0.272996       -0.341319         2.51073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76526667     iterations=    12 aa     -2.36626        -1.73555        -1.46675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65471395     iterations=    15 aa     0.876004         2.39046        -1.21755    
guidesymopt> BEST orientation guidesym value     -21.13133304     for aa     -1.840780968        -1.165064733       -0.2899533461     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2533124     RMS=    0.7482021342E-02
guidesymcheck> mean and sd:         0.4097479342        0.3793491069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.8100542410        1.8100542410       -3.6252087945
      36        1.8929044534        1.8929044534       -3.6835802858
guidesymcheck> suggest replacing atom       36 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27399 E=     -120.0770785843 steps=  103 RMS= 0.71115E-02                               t=     1661.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27400 E=     -120.5790534721 steps=   83 RMS= 0.52673E-02                               t=     1661.3
guidesymcheck> mean and sd:         0.3914636389        0.3075891470 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3804422143        1.4830398890       -3.6142241129
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27401 E=    -120.013421424926     steps=  105 RMS= 0.59354E-02 Markov E=    -121.253312430046     t=     1661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27402 E=    -120.116942887715     steps=   99 RMS= 0.54625E-02 Markov E=    -121.253312430046     t=     1661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27403 E=    -120.470703122151     steps=  133 RMS= 0.79225E-02 Markov E=    -121.253312430046     t=     1661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27404 E=    -119.755345872689     steps=  115 RMS= 0.51845E-02 Markov E=    -121.253312430046     t=     1661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27405 E=    -121.511938173100     steps=  108 RMS= 0.61805E-02 Markov E=    -121.253312430046     t=     1661.6
guidesymopt> initial guidesym value for identity orientation=    -20.31627776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39619160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97240001     iterations=     8 aa    -0.543338       -0.494101         2.60663    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39619160     iterations=    24 aa      2.60835        -1.49244         1.52921    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63899950     iterations=    11 aa      1.87970        -1.18896        0.205116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29914380     iterations=    10 aa     -1.28253       -0.302084         1.02582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51673996     iterations=    12 aa     0.142913E-01     1.39559        -1.48143    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39619160     iterations=    13 aa     -2.16193       -0.586597       -0.601260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08014563     iterations=    16 aa     -1.69447       -0.171199        0.274688E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63899950     iterations=     7 aa     0.677992         1.07440        -2.50323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89164789     iterations=    10 aa    -0.512964         1.02670        -1.86697    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39619160     iterations=    15 aa    -0.679642        -2.11579        0.516585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63899950     iterations=    18 aa    -0.315560        0.906972       -0.899445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51673996     iterations=    33 aa      1.46714        -1.20063        0.380054E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44920339     iterations=    17 aa     0.505290E-02    0.984059E-01    -2.95037    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39619160     iterations=    15 aa      1.09356       -0.812877        -2.57273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02270770     iterations=     7 aa      2.40550       -0.284872         2.23328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63899950     iterations=     8 aa     0.660932         1.07624        -2.48262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59455816     iterations=    18 aa    -0.570872       -0.978149        -2.26396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59455816     iterations=     9 aa     0.743420       -0.494317        0.522964    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39619160     iterations=    20 aa    -0.179189         1.09619         1.69727    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51673996     iterations=    10 aa     0.793055         1.45312        -2.25159    
guidesymopt> BEST orientation guidesym value     -21.39619160     for aa      1.093555560       -0.8128768518        -2.572726772     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5119382     RMS=    0.6180458247E-02
guidesymcheck> mean and sd:         0.3769138460        0.3271779205 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5578894273        1.5578894273       -3.5272718133
guidesymcheck> mean and sd:         0.3824489498        0.3431460422 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.4491909260        1.4872531957       -3.5661496603
      39        1.5370825998        2.7061810873       -3.6096269883
guidesymcheck> suggest replacing atom       39 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27406 E=     -119.9066922256 steps=   56 RMS= 0.65709E-02                               t=     1661.7
guidesymcheck> suggest replacing atom       40 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27407 E=     -120.1759700488 steps=   60 RMS= 0.75273E-02                               t=     1661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27408 E=    -119.679263160751     steps=   91 RMS= 0.72443E-02 Markov E=    -121.511938173100     t=     1661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27409 E=    -120.650357694629     steps=   85 RMS= 0.63572E-02 Markov E=    -121.511938173100     t=     1661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27410 E=    -121.017969183185     steps=  104 RMS= 0.63537E-02 Markov E=    -121.511938173100     t=     1661.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27411 E=    -120.357875775463     steps=  108 RMS= 0.77536E-02 Markov E=    -121.511938173100     t=     1661.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27412 E=    -120.658551828377     steps=  106 RMS= 0.58576E-02 Markov E=    -121.511938173100     t=     1662.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27413 E=    -120.212942950568     steps=  119 RMS= 0.67456E-02 Markov E=    -121.511938173100     t=     1662.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27414 E=    -121.511704835411     steps=   64 RMS= 0.70375E-02 Markov E=    -121.511938173100     t=     1662.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27415 E=    -120.094757751638     steps=   72 RMS= 0.72895E-02 Markov E=    -121.511704835411     t=     1662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27416 E=    -118.999608128938     steps=   83 RMS= 0.68687E-02 Markov E=    -121.511704835411     t=     1662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27417 E=    -120.347679765518     steps=   66 RMS= 0.61729E-02 Markov E=    -121.511704835411     t=     1662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27418 E=    -120.247506937348     steps=   80 RMS= 0.61511E-02 Markov E=    -121.511704835411     t=     1662.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27419 E=    -121.116039162133     steps=   98 RMS= 0.69138E-02 Markov E=    -121.511704835411     t=     1662.3
guidesymopt> initial guidesym value for identity orientation=    -20.30541095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58047000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49195063     iterations=    20 aa    -0.451569        -2.02112        -1.14802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62524480     iterations=     9 aa     0.887102        0.104107         2.11694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96178810     iterations=     8 aa    -0.556148        0.275090E-01     1.06448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49195063     iterations=     9 aa    -0.993844        -1.96229        -1.43423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65045131     iterations=     9 aa     0.559273        -2.22576       -0.630162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05766798     iterations=    11 aa      1.25258        0.713227         1.25066    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.58047000     iterations=    14 aa      1.06163        0.391591E-01    -1.48479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32940096     iterations=    13 aa    -0.434588       -0.113964        -1.15605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79996611     iterations=    17 aa     -1.88827         1.12894        0.192064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98080262     iterations=     9 aa    -0.572901        -1.86543       -0.471649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.58047000     iterations=    13 aa     0.958547        -1.38135        -3.14792    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.58047000     iterations=    20 aa      2.42347        -1.60558         1.49347    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.58047000     iterations=    10 aa    -0.485303         1.07933         2.07848    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.58047000     iterations=    12 aa      1.77584        -2.02050         1.38401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43458539     iterations=    10 aa    -0.450622E-01    0.400430E-01    0.245418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12514085     iterations=    13 aa     -1.76115        0.126332       -0.439795E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79996611     iterations=    12 aa      1.00168       -0.963331E-01     1.12986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12514085     iterations=    11 aa      1.07020        -1.03025        -1.19840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79996611     iterations=    18 aa    -0.579597         2.20135       -0.662894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43458539     iterations=     9 aa    -0.452592E-02    0.644455E-01    -1.30248    
guidesymopt> BEST orientation guidesym value     -21.58047000     for aa    -0.4853029866         1.079325224         2.078482302     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1160392     RMS=    0.6913792660E-02
guidesymcheck> mean and sd:         0.3551988417        0.3040003552 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6783553825        1.6783553825       -3.8404464151
guidesymcheck> mean and sd:         0.3496168922        0.3089342355 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.2853364140        1.3333040094       -3.1768603552
      40        1.5974014810        1.7033783584       -3.5234526625
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27420 E=     -119.9035338128 steps=   47 RMS= 0.66657E-02                               t=     1662.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27421 E=     -120.1244110027 steps=   55 RMS= 0.65051E-02                               t=     1662.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27422 E=    -119.970751405416     steps=   86 RMS= 0.76263E-02 Markov E=    -121.116039162133     t=     1662.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27423 E=    -120.062571116996     steps=  130 RMS= 0.61986E-02 Markov E=    -121.116039162133     t=     1662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27424 E=    -120.673476733023     steps=   85 RMS= 0.74485E-02 Markov E=    -121.116039162133     t=     1662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27425 E=    -120.853119263862     steps=   89 RMS= 0.74021E-02 Markov E=    -121.116039162133     t=     1662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27426 E=    -120.192883944354     steps=  101 RMS= 0.59377E-02 Markov E=    -121.116039162133     t=     1662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27427 E=    -120.419494084251     steps=   54 RMS= 0.63861E-02 Markov E=    -121.116039162133     t=     1662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27428 E=    -120.577623152542     steps=   77 RMS= 0.67061E-02 Markov E=    -121.116039162133     t=     1662.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27429 E=    -119.631731310666     steps=  171 RMS= 0.72010E-02 Markov E=    -121.116039162133     t=     1662.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27430 E=    -119.330497864174     steps=   77 RMS= 0.69694E-02 Markov E=    -121.116039162133     t=     1662.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27431 E=    -119.025319943386     steps=   82 RMS= 0.77616E-02 Markov E=    -121.116039162133     t=     1663.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27432 E=    -120.673263655574     steps=   70 RMS= 0.76698E-02 Markov E=    -121.116039162133     t=     1663.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.19663331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59801778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53704786     iterations=    16 aa     0.458685         1.36290        -1.64969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59648055     iterations=    13 aa     0.442400         1.07057        -2.26435    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.59801778     iterations=    13 aa    -0.394053         3.46923        -1.36956    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59801778     iterations=    12 aa    -0.191079         1.07748         1.68571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59648055     iterations=     9 aa     0.600708         1.06589        -2.47433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21133101     iterations=    10 aa      1.33726       -0.407982       -0.447668    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.59801778     iterations=    15 aa    -0.712995        -2.10941        0.471068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21133101     iterations=     9 aa     0.886739        -1.30416        -1.54407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21947005     iterations=    13 aa      2.23163        0.763380        -1.47435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97032341     iterations=    11 aa    -0.779431       -0.559274       -0.369496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61327184     iterations=     7 aa     0.861433        0.335215         2.53158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53704786     iterations=     8 aa     0.709469        -1.77421       -0.360275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59648055     iterations=    29 aa      2.32302       -0.206295        0.670266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97032341     iterations=     8 aa     -1.06584        0.158441E-01    -1.53371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97032341     iterations=     8 aa    -0.426566         2.34986        0.986927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97032341     iterations=    13 aa     0.854451        -1.03555         2.57708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97032341     iterations=    15 aa     0.998536         1.96677        0.312989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99351318     iterations=     8 aa    -0.122339         1.11942        0.178964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59648055     iterations=    17 aa      1.66406        -1.50106       -0.940203E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30474430     iterations=    13 aa     -1.98867        -2.40609       -0.904904E-01
guidesymopt> BEST orientation guidesym value     -21.59801778     for aa     0.7380780705        0.6103136703       -0.2449878458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6732637     RMS=    0.7669849159E-02
guidesymcheck> mean and sd:         0.3495972788        0.3009146220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.2957470983        1.2957470983       -3.8600601002
guidesymcheck> mean and sd:         0.3258702035        0.2700657886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.2768271458        1.3958503317       -3.5402934685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27433 E=    -119.845047033055     steps=   66 RMS= 0.65338E-02 Markov E=    -120.673263655574     t=     1663.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27434 E=    -121.081736510839     steps=   91 RMS= 0.79695E-02 Markov E=    -120.673263655574     t=     1663.2
guidesymopt> initial guidesym value for identity orientation=    -20.33915618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59272480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38025694     iterations=     8 aa    -0.503041        -2.45765         1.08846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07835873     iterations=     8 aa     -1.13986         1.57957        -1.50800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81186177     iterations=    10 aa    -0.114579        -1.02840        -1.40183    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59272480     iterations=    10 aa     -1.16167        -1.85045        0.238010    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.59272480     iterations=    13 aa      1.11440       -0.656034        -2.39481    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59272480     iterations=    16 aa      1.12522       -0.439243        -2.12214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.59272480     iterations=    13 aa     0.993772        0.224797        -1.06175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13550260     iterations=     8 aa     -2.92407       -0.927970       -0.488016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81112347     iterations=     7 aa     0.956112       -0.216461        0.925277    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59272480     iterations=    11 aa     -1.93252        -1.04335       -0.347281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81186177     iterations=    13 aa      1.55136         2.08130        -1.27312    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59272480     iterations=    14 aa    -0.653486         1.09789         2.35002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81112347     iterations=    13 aa     0.949512       -0.232679        0.892844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81186177     iterations=     9 aa     0.984537       -0.243597         1.24459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34913482     iterations=     8 aa     0.202457        -1.11758        0.343106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15689984     iterations=     9 aa     0.881350         1.09933       -0.843701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15832364     iterations=    12 aa      1.43931         1.62318        0.475585E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15832364     iterations=    14 aa     -1.89603         1.98358         1.44933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12651053     iterations=     6 aa     -1.59800         1.06022         1.12759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81112347     iterations=     9 aa     -1.95728         1.03105        0.267127    
guidesymopt> BEST orientation guidesym value     -21.59272480     for aa     -1.161665296        -1.850446457        0.2380097504     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0817365     RMS=    0.7969516014E-02
guidesymcheck> mean and sd:         0.3617936316        0.3292329824 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.5363315008        1.5363315008       -3.5761871933
      40        1.6019436070        1.6019436070       -3.4577812210
guidesymcheck> suggest replacing atom       40 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27435 E=     -120.1445446173 steps=   67 RMS= 0.71983E-02                               t=     1663.2
guidesymcheck> suggest replacing atom       44 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27436 E=     -120.6224835042 steps=   58 RMS= 0.55198E-02                               t=     1663.3
guidesymcheck> mean and sd:         0.3583633503        0.2959537488 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27437 E=    -120.740472210344     steps=  105 RMS= 0.47435E-02 Markov E=    -121.081736510839     t=     1663.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27438 E=    -120.763368201880     steps=  101 RMS= 0.68186E-02 Markov E=    -121.081736510839     t=     1663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27439 E=    -120.247398500029     steps=   77 RMS= 0.42542E-02 Markov E=    -121.081736510839     t=     1663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27440 E=    -120.495140326280     steps=  125 RMS= 0.68982E-02 Markov E=    -121.081736510839     t=     1663.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27441 E=    -120.318330060761     steps=   92 RMS= 0.71775E-02 Markov E=    -121.081736510839     t=     1663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27442 E=    -119.154982452022     steps=   99 RMS= 0.64961E-02 Markov E=    -121.081736510839     t=     1663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27443 E=    -121.086776021954     steps=   50 RMS= 0.70750E-02 Markov E=    -121.081736510839     t=     1663.6
guidesymopt> initial guidesym value for identity orientation=    -20.33026106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.60181836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39344866     iterations=    20 aa     0.285534E-01    -2.63538         1.24272    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.60181836     iterations=    13 aa     -2.35663        0.676252        -1.13702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32415100     iterations=     9 aa      2.67372       -0.974930E-01    -1.68915    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.60181836     iterations=    10 aa      1.09168       -0.892730E-01    -1.61530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20352255     iterations=    12 aa    -0.929059         2.42277        0.268663    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15852299     iterations=    14 aa     0.502931E-01    -1.08426         1.48984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82106275     iterations=    19 aa     -1.82874        -2.43829         1.48894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88094572     iterations=    13 aa      1.88421        -1.12888        0.224438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29285630     iterations=    14 aa     -2.86764        -1.93368        0.166050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06705305     iterations=     9 aa    -0.191319         2.30642        -1.85497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88094572     iterations=    16 aa     0.204234         1.10684        -1.84941    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.60181836     iterations=    15 aa     0.812139        0.537778       -0.402890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88094572     iterations=     8 aa      1.76919        -1.29114        0.122418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14853131     iterations=     7 aa    -0.591870        -1.32655        -1.01738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88094572     iterations=     9 aa     -1.00302        -2.34564        -1.24525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88094572     iterations=     9 aa      2.33699        0.655379         1.06372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29420849     iterations=    11 aa      1.18049        -2.06019        -1.68857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15852299     iterations=     9 aa      1.99875        -1.91717        -1.47099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11222290     iterations=     9 aa    -0.361468         1.63261        0.791077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58552138     iterations=    11 aa    -0.248259E-01    -2.12685        -1.21737    
guidesymopt> BEST orientation guidesym value     -21.60181836     for aa      2.039947184        -1.909011624         1.466442296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0867760     RMS=    0.7075039136E-02
guidesymcheck> mean and sd:         0.3622935125        0.3262017785 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.4669450567        1.4669450567       -3.6033530543
      40        1.5799612124        1.5799612124       -3.4635275972
guidesymcheck> suggest replacing atom       40 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27444 E=     -120.1592841538 steps=   72 RMS= 0.70097E-02                               t=     1663.7
guidesymcheck> suggest replacing atom       44 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27445 E=     -120.6224773319 steps=   54 RMS= 0.53304E-02                               t=     1663.8
guidesymcheck> mean and sd:         0.3593380261        0.2967699734 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27446 E=    -119.978605459420     steps=  157 RMS= 0.71558E-02 Markov E=    -121.086776021954     t=     1663.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27447 E=    -120.974864846447     steps=   87 RMS= 0.73421E-02 Markov E=    -121.086776021954     t=     1663.9
guidesymopt> initial guidesym value for identity orientation=    -20.56568371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.64186582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35470604     iterations=     8 aa     -1.70697        0.231806       -0.123810    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.64186582     iterations=    15 aa      2.37734        -1.68662         1.52065    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.64186582     iterations=    12 aa     0.755250        0.614759       -0.209081    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.64186582     iterations=    20 aa      1.94897        -1.96231         1.46062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79051078     iterations=    12 aa      2.28071         1.05119         1.18199    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.64186582     iterations=    12 aa     -2.34211        0.756245        -1.16387    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.64186582     iterations=    26 aa     0.416752        0.897454        0.623358    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75337440     iterations=     7 aa     -2.24047         2.30548        0.423612E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29139411     iterations=    15 aa     0.787936        0.544961        0.755085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22467434     iterations=    14 aa      2.28905        0.180547       -0.797783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28235467     iterations=    10 aa    -0.611055        0.362656        -1.95315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29139411     iterations=    11 aa     -1.80265         1.58973       -0.962883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75337440     iterations=     8 aa    -0.811467E-01   -0.372488E-01     1.77071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29607304     iterations=    12 aa    -0.409938E-01     3.35642        0.766130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75337440     iterations=    14 aa    -0.577270E-01    0.542821E-01   -0.597954    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.64186582     iterations=    16 aa      1.04407        0.104648        -1.27521    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.64186582     iterations=    10 aa      1.11730       -0.664583        -2.39232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75337440     iterations=    10 aa     0.419839E-01    0.108459        -2.96707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79051078     iterations=    13 aa    -0.429455        0.870244       -0.707448    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.64186582     iterations=    13 aa      1.10780       -0.740798        -2.48032    
guidesymopt> BEST orientation guidesym value     -21.64186582     for aa      1.117296346       -0.6645827889        -2.392320295     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9748648     RMS=    0.7342120348E-02
guidesymcheck> mean and sd:         0.3619198258        0.3169952517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.3737844813        1.3737844813       -2.6746242258
guidesymcheck> mean and sd:         0.3609656790        0.3122708425 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27448 E=    -120.667089595364     steps=  123 RMS= 0.70643E-02 Markov E=    -120.974864846447     t=     1664.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27449 E=    -119.428108925868     steps=  141 RMS= 0.73195E-02 Markov E=    -120.974864846447     t=     1664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27450 E=    -120.975196941997     steps=   55 RMS= 0.58344E-02 Markov E=    -120.974864846447     t=     1664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27451 E=    -120.724038960816     steps=   93 RMS= 0.61463E-02 Markov E=    -120.975196941997     t=     1664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27452 E=    -120.974779793279     steps=   81 RMS= 0.72245E-02 Markov E=    -120.975196941997     t=     1664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27453 E=    -119.618541507504     steps=   92 RMS= 0.77794E-02 Markov E=    -120.974779793279     t=     1664.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27454 E=    -120.586661268795     steps=   80 RMS= 0.77186E-02 Markov E=    -120.974779793279     t=     1664.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27455 E=    -119.002903053020     steps=  109 RMS= 0.73084E-02 Markov E=    -120.974779793279     t=     1664.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27456 E=    -120.981315617266     steps=   64 RMS= 0.55224E-02 Markov E=    -120.974779793279     t=     1664.4
guidesymopt> initial guidesym value for identity orientation=    -20.52472470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62268475    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.62268475     iterations=    11 aa     0.651972        -2.33684         1.10951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71461541     iterations=    13 aa     -1.24744       -0.105218        0.849214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22373571     iterations=    19 aa    -0.411004E-02    -1.07994         1.40317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37178213     iterations=     9 aa     0.568231       -0.479293         1.26679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44521806     iterations=    11 aa    -0.161192         1.85524       -0.103697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22373571     iterations=     9 aa    -0.487586       -0.866113        0.478429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68672834     iterations=     9 aa     -1.14353        -1.46952         2.58327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22373571     iterations=    10 aa      2.27916        0.139902       -0.821050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94418757     iterations=    11 aa     -1.09640        -1.03371        -2.96084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80709624     iterations=    13 aa     -1.06256       -0.641931         2.27644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24442863     iterations=     7 aa    -0.619655        -1.53962       -0.250447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94418757     iterations=    11 aa     0.992465       -0.908659E-01     1.14726    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.62268475     iterations=    13 aa     -2.13076         1.62977        -1.40842    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.62268475     iterations=    12 aa     -1.10240        -1.88315        0.277752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38969860     iterations=    12 aa     -1.58879        0.691655       -0.500364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45170214     iterations=    13 aa    -0.886502       -0.925371        -1.31096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36863107     iterations=     9 aa     0.260715        0.251019        -1.88867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71461541     iterations=    16 aa     0.350224         1.59132        -2.32050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74029736     iterations=    10 aa      2.35797        -1.94195       -0.291791E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94418757     iterations=    12 aa     0.830473         2.39846        -1.19336    
guidesymopt> BEST orientation guidesym value     -21.62268475     for aa     0.6519721308        -2.336839775         1.109505223     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9813156     RMS=    0.5522372355E-02
guidesymcheck> mean and sd:         0.3607015961        0.3085120289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3694433572        0.3241596938 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3790195359        2.2921477449       -2.6530617849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27457 E=    -120.232110983219     steps=   84 RMS= 0.37744E-02 Markov E=    -120.981315617266     t=     1664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27458 E=    -119.270783774067     steps=   74 RMS= 0.79670E-02 Markov E=    -120.981315617266     t=     1664.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27459 E=    -120.791864275023     steps=  124 RMS= 0.71787E-02 Markov E=    -120.981315617266     t=     1664.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27460 E=    -120.074542996767     steps=   99 RMS= 0.65693E-02 Markov E=    -120.981315617266     t=     1664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27461 E=    -120.057774543955     steps=   77 RMS= 0.68587E-02 Markov E=    -120.981315617266     t=     1664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27462 E=    -120.941959996097     steps=   79 RMS= 0.61540E-02 Markov E=    -120.981315617266     t=     1664.8
guidesymopt> initial guidesym value for identity orientation=    -20.61980802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61281283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90603012     iterations=    19 aa    -0.955132E-01    -1.01986        -1.41872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53369717     iterations=    10 aa    -0.234702        -1.16025       -0.343209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73928720     iterations=    18 aa      1.06394         2.33146         1.76200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00084918     iterations=    12 aa     -2.24150        -1.20484         1.21005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.27474097     iterations=    13 aa      1.91869         1.03432       -0.352194    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.61281283     iterations=     8 aa      1.12674       -0.490884        -2.19526    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.61281283     iterations=    19 aa     0.627741        0.735997        0.109955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00084918     iterations=    16 aa    -0.157183         2.33815       -0.846424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78829791     iterations=    10 aa    -0.548370E-03    -3.10278       -0.106955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34940760     iterations=     6 aa     0.522142        -1.15931        -2.45149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.27474097     iterations=    11 aa      2.10094        0.691129       -0.550163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92104847     iterations=    17 aa     0.869195         1.09400        -2.73620    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.61281283     iterations=    11 aa     -2.21605       -0.440988       -0.678002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34940760     iterations=     7 aa     -2.21218       -0.212995E-01   -0.223008    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61281283     iterations=    23 aa      1.73478        -2.06568         1.40803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42167537     iterations=     7 aa     -2.68616        0.964140        0.790933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73928720     iterations=    12 aa     0.882022        -1.86439       -0.944592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.27474097     iterations=    12 aa      1.96415        -1.97398        -1.49081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27179239     iterations=     9 aa      1.72753        0.428691        -1.74292    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.61281283     iterations=     9 aa     -2.21540       -0.442929       -0.677052    
guidesymopt> BEST orientation guidesym value     -21.61281283     for aa      1.805419076        -2.032737503         1.422769541     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9419600     RMS=    0.6154037368E-02
guidesymcheck> mean and sd:         0.3686460804        0.3105466272 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3736513620        0.3128318215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27463 E=    -119.949898681661     steps=   83 RMS= 0.77371E-02 Markov E=    -120.941959996097     t=     1664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27464 E=    -120.602687955700     steps=   99 RMS= 0.76045E-02 Markov E=    -120.941959996097     t=     1664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27465 E=    -118.561126453760     steps=  106 RMS= 0.72457E-02 Markov E=    -120.941959996097     t=     1665.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27466 E=    -119.760938152242     steps=  105 RMS= 0.72147E-02 Markov E=    -120.941959996097     t=     1665.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27467 E=    -120.620985922658     steps=   94 RMS= 0.76062E-02 Markov E=    -120.941959996097     t=     1665.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27468 E=    -121.207365215243     steps=  113 RMS= 0.74750E-02 Markov E=    -120.941959996097     t=     1665.2
guidesymopt> initial guidesym value for identity orientation=    -20.29985675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41176410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17722877     iterations=     8 aa    -0.891636         2.31614         1.19458    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41176410     iterations=    20 aa     -1.94568        -1.02310       -0.366096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99988067     iterations=    10 aa     -1.03673         1.96838       -0.423663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28058595     iterations=     9 aa     -1.26021         1.67430        0.880657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17722877     iterations=    20 aa      1.31808         1.72796        0.145513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32949391     iterations=    13 aa      1.76133        -1.09814        -1.19696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41126978     iterations=    11 aa     0.175466        0.937864        -1.20177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17722877     iterations=    13 aa    -0.106299         2.32488        0.902538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42056114     iterations=    11 aa     0.361481         1.36529        -1.45012    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17722877     iterations=    12 aa     0.882193        -1.07143         2.61345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28904243     iterations=    12 aa      1.44446        -1.02305       -0.527184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17722877     iterations=    12 aa      1.59331         1.47335       -0.524354E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17722877     iterations=    12 aa      2.17098        0.543358       -0.614679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99988067     iterations=    16 aa     -1.59156         1.50839       -0.587622E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41176410     iterations=    20 aa    -0.502454         1.10759         2.15050    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.41176410     iterations=    16 aa    -0.108328        -2.29033        0.790709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17722877     iterations=    12 aa    -0.311124       -0.955955        0.851875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42056114     iterations=    14 aa    -0.931906E-01     1.31555       -0.898888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97765214     iterations=    10 aa    -0.426102E-01     1.00916        -1.51718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97765214     iterations=    13 aa    -0.872520        0.310281        0.680277    
guidesymopt> BEST orientation guidesym value     -21.41176410     for aa     -2.349865191        0.1856933274       -0.9583274140     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2073652     RMS=    0.7475048263E-02
guidesymcheck> mean and sd:         0.4017115872        0.3688470911 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.5928455364        1.5928455364       -3.6050596604
      44        1.7315632678        1.7315632678       -3.5647915953
guidesymcheck> suggest replacing atom       44 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27469 E=     -119.5250611636 steps=   61 RMS= 0.62885E-02                               t=     1665.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27470 E=     -120.4372462509 steps=   70 RMS= 0.64218E-02                               t=     1665.3
guidesymcheck> mean and sd:         0.3949084719        0.3363037614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4208043072        3.1523675750       -3.5400249574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27471 E=    -119.394041196074     steps=  122 RMS= 0.59191E-02 Markov E=    -121.207365215243     t=     1665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27472 E=    -120.763871615782     steps=   84 RMS= 0.74179E-02 Markov E=    -121.207365215243     t=     1665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27473 E=    -120.335368375728     steps=   92 RMS= 0.64767E-02 Markov E=    -121.207365215243     t=     1665.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27474 E=    -121.208049129917     steps=   56 RMS= 0.76421E-02 Markov E=    -121.207365215243     t=     1665.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27475 E=    -120.893278271720     steps=   64 RMS= 0.79614E-02 Markov E=    -121.208049129917     t=     1665.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27476 E=    -119.012642316953     steps=  199 RMS= 0.74483E-02 Markov E=    -121.208049129917     t=     1665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27477 E=    -120.270996274711     steps=   57 RMS= 0.75443E-02 Markov E=    -121.208049129917     t=     1665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27478 E=    -121.207770778254     steps=   85 RMS= 0.60153E-02 Markov E=    -121.208049129917     t=     1665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27479 E=    -121.164936775370     steps=   93 RMS= 0.77342E-02 Markov E=    -121.207770778254     t=     1665.8
guidesymopt> initial guidesym value for identity orientation=    -20.39714662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86649374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31238153     iterations=     7 aa     0.402440         1.35687        0.143861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12218915     iterations=    14 aa     -1.12390        0.533996        -2.18485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77793343     iterations=    12 aa      1.03257        0.395394       -0.426485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56894133     iterations=    14 aa     -1.19418        -1.48014         2.59636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22026661     iterations=     9 aa     -1.00931        -1.15057        -1.02541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10340122     iterations=    10 aa     0.662161        0.714473        0.413283E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10340122     iterations=    16 aa     -2.34512        0.724334        -1.15868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20363657     iterations=     8 aa      1.44315         1.50194        -1.20085    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99548606     iterations=    11 aa      1.92929        -1.22517        0.160834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11446035     iterations=     9 aa     0.310107        -2.61313        -1.27789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99548606     iterations=     9 aa      2.34183         1.09358         1.08695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99548606     iterations=    17 aa      2.37801       -0.112019        0.681333    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12218915     iterations=    14 aa     -1.12640        0.470184        -2.10225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10340122     iterations=     8 aa     0.923712        0.382534       -0.749569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86828057     iterations=    16 aa     0.677879        -2.48595        0.929836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86649374     iterations=    12 aa     0.355698         2.39707        -1.08799    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12218915     iterations=     9 aa     -1.37997         2.21419         1.36071    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12218915     iterations=    11 aa     0.820833        -1.10749         2.56106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10245519     iterations=    10 aa     0.226982        -1.99832        -2.13268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34483279     iterations=    11 aa      1.90987         1.82760       -0.740832    
guidesymopt> BEST orientation guidesym value     -21.12218915     for aa     0.8208331618        -1.107488487         2.561058482     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1649368     RMS=    0.7734197503E-02
guidesymcheck> mean and sd:         0.4080359912        0.2611450418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2540818296        1.2540818296       -3.3814215646
guidesymcheck> mean and sd:         0.4288921562        0.3100215596 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.3612664399        2.0140604846       -3.7432033989
      55        1.4058032510        1.8600963363       -3.2267222122
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27480 E=     -120.1670962743 steps=   45 RMS= 0.64148E-02                               t=     1665.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27481 E=     -119.9051837572 steps=   58 RMS= 0.67752E-02                               t=     1665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27482 E=    -119.086905367114     steps=   98 RMS= 0.78927E-02 Markov E=    -121.164936775370     t=     1665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27483 E=    -121.146897260785     steps=   68 RMS= 0.63439E-02 Markov E=    -121.164936775370     t=     1666.0
guidesymopt> initial guidesym value for identity orientation=    -20.46703904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53462277    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93706977     iterations=    18 aa     0.420474        -2.33989         1.02352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93706977     iterations=    13 aa     -2.31958        0.261585E-01   -0.891966    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93706977     iterations=    18 aa     0.291923        0.967003        0.875228    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06861117     iterations=    13 aa    -0.884837       -0.462524       -0.467568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39303005     iterations=    19 aa    -0.227088         1.78151        -1.15168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52459589     iterations=    14 aa     0.470811        -1.41107         1.59844    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06861117     iterations=    15 aa     -1.11478        0.569694        -2.17333    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06861117     iterations=     9 aa      2.03252        0.797043       -0.417678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40312220     iterations=    13 aa      1.28622         2.04618        0.657527    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07251171     iterations=    14 aa      2.12482       -0.869974        0.360457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85292850     iterations=    24 aa     -2.01777        0.837069        0.421533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58875435     iterations=     5 aa    -0.579498         1.78832        -2.42077    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07251171     iterations=    18 aa    -0.974959       -0.605987         2.36756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85292850     iterations=    12 aa     -2.22475        0.296790        0.709128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47820082     iterations=    11 aa      1.52719       -0.275090         2.02293    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07251171     iterations=     6 aa    -0.924683       -0.857715         2.69728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66394751     iterations=    10 aa      1.23256        -1.48472        0.283017    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93706977     iterations=    14 aa     -1.39116        -1.66293        0.845695E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70972226     iterations=     8 aa     0.652499        -1.84584       -0.684516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51093833     iterations=    11 aa     -2.41386        0.765659        0.273035    
guidesymopt> BEST orientation guidesym value     -21.07251171     for aa      2.124817028       -0.8699737554        0.3604566620     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.1468973     RMS=    0.6343916565E-02
guidesymcheck> mean and sd:         0.5079086564        0.5667261505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        4.1291378859        4.1291378859       -3.8291384433
guidesymcheck> mean and sd:         0.5007448030        0.4696587550 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        2.1462693822        2.5115134856       -3.4817472724
      21        2.2272099504        6.3563478363       -3.8291384433
guidesymcheck> suggest replacing atom       21 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27484 E=     -120.3193420180 steps=   59 RMS= 0.76003E-02                               t=     1666.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27485 E=     -120.3240033690 steps=   81 RMS= 0.71158E-02                               t=     1666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27486 E=    -120.214241565209     steps=   59 RMS= 0.78968E-02 Markov E=    -121.146897260785     t=     1666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27487 E=    -121.097412169062     steps=   90 RMS= 0.67418E-02 Markov E=    -121.146897260785     t=     1666.2
guidesymopt> initial guidesym value for identity orientation=    -20.22670229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19511420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37203304     iterations=     7 aa     0.666804        -3.00689        0.167413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32514329     iterations=    11 aa    -0.928668         1.18964       -0.989032    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19511420     iterations=    12 aa     0.993086        0.239592        -1.04660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45445378     iterations=    17 aa    -0.995684         1.28045        -2.01032    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19511420     iterations=    10 aa     -1.54956        -1.52089       -0.359891E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31680063     iterations=    16 aa     0.199485        0.110557         2.97729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02573855     iterations=    18 aa     0.730265         2.07663        0.569045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27457450     iterations=     8 aa    -0.163997        -1.09088         2.77363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23949892     iterations=    13 aa     -1.70206       -0.374473         1.12556    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19511420     iterations=    16 aa     -1.02847         1.02210         2.74903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93063252     iterations=    10 aa     0.375474         1.01571        -2.17657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45445378     iterations=     9 aa     0.128897        -1.69760         2.18841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33747187     iterations=     6 aa      2.19056         1.34005        0.534524E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24945762     iterations=     7 aa     -2.52406        0.808875E-01     1.83306    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19511420     iterations=    10 aa     -2.30098         1.08618        -1.27277    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19511420     iterations=     8 aa     -2.04779       -0.834253       -0.476161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58596043     iterations=     7 aa     -2.22976        -1.19729        -1.79872    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19511420     iterations=    10 aa     0.180116         1.00859         1.07537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61634398     iterations=     6 aa     0.474039        -1.75362        0.892625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45445378     iterations=    12 aa    -0.581615        -1.32010         1.42880    
guidesymopt> BEST orientation guidesym value     -21.19511420     for aa     0.7654527055        0.6016682783       -0.2600628426     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0974122     RMS=    0.6741847667E-02
guidesymcheck> mean and sd:         0.4490441143        0.4538405029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.8958605932        2.8958605932       -3.8421583293
guidesymcheck> mean and sd:         0.4769156290        0.4884526175 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.2506757388        6.1465363320       -3.8421583293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27488 E=    -121.098488350295     steps=   66 RMS= 0.61550E-02 Markov E=    -121.097412169062     t=     1666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27489 E=    -120.140769834074     steps=  161 RMS= 0.75243E-02 Markov E=    -121.098488350295     t=     1666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27490 E=    -120.805806158098     steps=  135 RMS= 0.56787E-02 Markov E=    -121.098488350295     t=     1666.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27491 E=    -119.523099601206     steps=   84 RMS= 0.73188E-02 Markov E=    -121.098488350295     t=     1666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27492 E=    -119.491368076260     steps=   75 RMS= 0.61558E-02 Markov E=    -121.098488350295     t=     1666.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27493 E=    -120.517843534037     steps=  104 RMS= 0.55358E-02 Markov E=    -121.098488350295     t=     1666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27494 E=    -119.568016698821     steps=  124 RMS= 0.58753E-02 Markov E=    -121.098488350295     t=     1666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27495 E=    -120.944040048553     steps=   64 RMS= 0.60432E-02 Markov E=    -121.098488350295     t=     1666.7
guidesymopt> initial guidesym value for identity orientation=    -20.16294796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96963208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24167016     iterations=    15 aa     -2.25998        0.264350         1.62309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40326249     iterations=    12 aa     -2.68139         1.92386        0.895804    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06813977     iterations=    15 aa      1.74184         2.38542         1.33549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34000825     iterations=    14 aa     -1.15869        -1.83727        0.233207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31877134     iterations=     8 aa      1.74692        0.285359        0.675050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12642453     iterations=    12 aa     0.516891        -1.56953        0.114815    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34000825     iterations=    14 aa     -2.22315       -0.381065       -0.713007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53977038     iterations=    15 aa    -0.955594         1.31395         1.61918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33189726     iterations=    14 aa      1.50699        -1.47785        -1.35692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16145169     iterations=    11 aa     0.696999E-02    -1.04264       -0.515554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50542648     iterations=     6 aa     -1.49340       -0.596751E-01     1.94963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12642453     iterations=     8 aa     0.528218         1.47255       -0.939362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06813977     iterations=    15 aa     -2.88747        -1.33826        -1.34328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33189726     iterations=    10 aa      1.73736       -0.970435        -1.03063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06813977     iterations=    10 aa    -0.969344       -0.186107         1.75165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86026501     iterations=    14 aa     -2.37053        0.262532E-01    0.732645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06813977     iterations=    19 aa    -0.413365        0.764512       -0.606728    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34000825     iterations=    14 aa     0.160688         1.02526         1.11647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06813977     iterations=    29 aa      2.00381        -1.12762        0.247894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24167016     iterations=    11 aa     -1.00061         1.60846        0.523673    
guidesymopt> BEST orientation guidesym value     -21.34000825     for aa     0.1606881747         1.025256841         1.116470372     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9440400     RMS=    0.6043175819E-02
guidesymcheck> mean and sd:         0.3969610228        0.3169004856 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3752819051        1.3752819051       -3.6141148323
guidesymcheck> mean and sd:         0.4158612196        0.3486295785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27496 E=    -118.224025111752     steps=   72 RMS= 0.74545E-02 Markov E=    -120.944040048553     t=     1666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27497 E=    -120.944323684018     steps=   81 RMS= 0.42512E-02 Markov E=    -120.944040048553     t=     1666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27498 E=    -121.098717414441     steps=   73 RMS= 0.59808E-02 Markov E=    -120.944323684018     t=     1666.9
guidesymopt> initial guidesym value for identity orientation=    -20.22573480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26375507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34773660     iterations=    10 aa    -0.787355E-01   -0.176470        -1.98037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78002074     iterations=     8 aa    -0.417992        -1.27402        -2.11807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42962238     iterations=    19 aa      1.30291        0.736371        0.880866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81898842     iterations=     9 aa    -0.496316        -1.11072        -2.17026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91862566     iterations=    11 aa     -1.12143        0.197483        -1.67292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78002074     iterations=    13 aa     -2.18559       -0.857406         1.20955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50361037     iterations=    19 aa      2.07214       -0.428146         1.17370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91862566     iterations=    13 aa      1.61055         1.42002       -0.304547E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78002074     iterations=    10 aa     -1.34268         1.59268       -0.223102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88320044     iterations=     8 aa     0.576495        -1.03150         2.10092    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26375507     iterations=    13 aa     -2.12033       -0.689278       -0.558832    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26375507     iterations=    21 aa     0.690818        0.678699       -0.636736E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26375507     iterations=    19 aa     -1.16460        -1.84530        0.224231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63245461     iterations=     8 aa     0.836990        -1.68213         1.18231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43522053     iterations=     6 aa      1.24302       -0.523467       -0.818220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63245461     iterations=    14 aa     0.887699         1.13376       -0.503454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88320044     iterations=    10 aa     -1.16851        0.573796        -2.48196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40228848     iterations=     7 aa      1.96315        0.845316E-01   -0.462381    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26375507     iterations=    15 aa    -0.910917         1.04789         2.62831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40228848     iterations=    20 aa     -1.24485        0.257993        -1.03865    
guidesymopt> BEST orientation guidesym value     -21.26375507     for aa     -2.120327520       -0.6892780071       -0.5588317216     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0987174     RMS=    0.5980764956E-02
guidesymcheck> mean and sd:         0.4718374789        0.4791549178 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.1666700023        3.1666700023       -3.8436874185
guidesymcheck> mean and sd:         0.4347505905        0.4297171702 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.8321300450        5.9988000474       -3.8436874185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27499 E=    -120.590326039452     steps=   76 RMS= 0.63211E-02 Markov E=    -121.098717414441     t=     1666.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27500 E=    -120.419237558979     steps=   63 RMS= 0.64470E-02 Markov E=    -121.098717414441     t=     1667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27501 E=    -121.097048044931     steps=   77 RMS= 0.61786E-02 Markov E=    -121.098717414441     t=     1667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27502 E=    -119.708338871397     steps=   90 RMS= 0.73804E-02 Markov E=    -121.097048044931     t=     1667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27503 E=    -120.883192692733     steps=  199 RMS= 0.78479E-02 Markov E=    -121.097048044931     t=     1667.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27504 E=    -121.127726095386     steps=   76 RMS= 0.70060E-02 Markov E=    -121.097048044931     t=     1667.2
guidesymopt> initial guidesym value for identity orientation=    -20.19390628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10685904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26702113     iterations=     8 aa    -0.469774        -1.31976        0.908178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91634083     iterations=     9 aa      1.24905        -1.93966       -0.255479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33137642     iterations=    16 aa    -0.142283         1.74255        -1.88695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78336537     iterations=    10 aa     0.355384        -1.06227         1.73417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34972263     iterations=     9 aa     0.437851        -1.04679        -2.34126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26580050     iterations=     9 aa      1.65298         1.12430        -1.73584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41587988     iterations=     9 aa     0.403761       -0.204587E-01     2.71541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14960532     iterations=    12 aa    -0.689796         1.25177        -2.11213    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22524589     iterations=    14 aa    -0.910678        -1.13030       -0.991060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34325067     iterations=    16 aa     -1.28374        -1.18895       -0.640587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55883747     iterations=    16 aa     0.874595        -1.03650        -2.34523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91634083     iterations=    19 aa      1.33813        -1.87354       -0.206228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91634083     iterations=    16 aa    -0.961295       -0.182653         1.74888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59893478     iterations=    15 aa     -1.78849        0.341541       -0.385157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91634083     iterations=     9 aa    -0.797576        0.334741        0.663309    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10685904     iterations=    16 aa      1.03298        -2.28562         1.21391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22524589     iterations=     9 aa    -0.579919         1.70545        0.589575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41046006     iterations=    16 aa     0.199752       -0.134521         1.21461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91634083     iterations=     9 aa      2.42360        0.382815E-01    0.758925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59893478     iterations=     9 aa    -0.915863        -1.84750         1.39555    
guidesymopt> BEST orientation guidesym value     -21.10685904     for aa     0.7761939444        0.5799859988       -0.3194858216     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1277261     RMS=    0.7005967046E-02
guidesymcheck> mean and sd:         0.4589624988        0.4390949408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.7502932662        2.7502932662       -3.8493893998
guidesymcheck> mean and sd:         0.4879836510        0.5176383920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.4343524593        6.1846457255       -3.8493893998
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27505 E=    -120.175767646429     steps=   76 RMS= 0.72816E-02 Markov E=    -121.127726095386     t=     1667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27506 E=    -119.805518343410     steps=   82 RMS= 0.79353E-02 Markov E=    -121.127726095386     t=     1667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27507 E=    -118.688941913443     steps=  159 RMS= 0.56554E-02 Markov E=    -121.127726095386     t=     1667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27508 E=    -121.137657404373     steps=   75 RMS= 0.49394E-02 Markov E=    -121.127726095386     t=     1667.5
guidesymopt> initial guidesym value for identity orientation=    -20.22916464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91672998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67011088     iterations=    14 aa      1.09866         1.01229         2.49430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55546674     iterations=     9 aa     -1.72102       -0.648220        0.351963    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02785279     iterations=    14 aa    -0.850408        -2.03835        0.405863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10945354     iterations=     7 aa     -1.39540        0.259451E-01    0.157297    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02785279     iterations=    11 aa    -0.235414         1.09255         1.76259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38703565     iterations=    11 aa      1.33831       -0.152543         1.36881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91672998     iterations=    11 aa    -0.177711        0.893869        -1.20641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77096348     iterations=    12 aa      1.21407         1.79851        0.500230E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67011088     iterations=    19 aa     0.979633       -0.458466        0.455089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67011088     iterations=    10 aa     -2.15469        -1.01377         1.27783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18803336     iterations=     8 aa     -1.12012         1.50563         1.04625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18803336     iterations=     8 aa     0.710049         1.62610       -0.464375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77096348     iterations=    10 aa      2.41618       -0.319879        -1.12643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28200455     iterations=     6 aa      1.55275        0.852397        -2.49228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77096348     iterations=    17 aa     -1.78573         1.93512         1.36661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57075178     iterations=     9 aa    -0.779196E-01    -1.03699        -1.35538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31981470     iterations=     8 aa     0.803360       -0.493607        -1.22224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91672998     iterations=    27 aa      2.42069        0.689077        0.966060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23505214     iterations=     7 aa    -0.229730       -0.595428         1.30959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67011088     iterations=    13 aa     -1.31075         1.61449       -0.243708    
guidesymopt> BEST orientation guidesym value     -21.02785279     for aa    -0.8504082450        -2.038348904        0.4058634222     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1376574     RMS=    0.4939406088E-02
guidesymcheck> mean and sd:         0.4663590671        0.3621920724 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4428029220        0.3373666619 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27509 E=    -119.496941636041     steps=  146 RMS= 0.72265E-02 Markov E=    -121.137657404373     t=     1667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27510 E=    -120.533901500749     steps=   75 RMS= 0.72002E-02 Markov E=    -121.137657404373     t=     1667.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27511 E=    -120.657201474491     steps=  127 RMS= 0.72045E-02 Markov E=    -121.137657404373     t=     1667.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27512 E=    -121.138046653048     steps=   70 RMS= 0.57891E-02 Markov E=    -121.137657404373     t=     1667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27513 E=    -119.762362672735     steps=   91 RMS= 0.76192E-02 Markov E=    -121.138046653048     t=     1667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27514 E=    -120.720198585425     steps=   80 RMS= 0.65640E-02 Markov E=    -121.138046653048     t=     1667.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27515 E=    -120.357278905997     steps=  125 RMS= 0.67012E-02 Markov E=    -121.138046653048     t=     1667.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27516 E=    -120.765804214118     steps=   86 RMS= 0.73058E-02 Markov E=    -121.138046653048     t=     1668.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27517 E=    -120.488259195866     steps=   87 RMS= 0.78375E-02 Markov E=    -121.138046653048     t=     1668.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27518 E=    -121.136934558200     steps=   78 RMS= 0.70787E-02 Markov E=    -121.138046653048     t=     1668.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27519 E=    -121.128478301057     steps=   58 RMS= 0.64730E-02 Markov E=    -121.136934558200     t=     1668.1
guidesymopt> initial guidesym value for identity orientation=    -20.13070743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48292789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34878576     iterations=     7 aa     -1.09621       -0.745500       -0.552000    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75824749     iterations=    11 aa     -1.98146        -1.90445         1.43804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46199448     iterations=    13 aa     0.400988E-01    -1.10004         2.02641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33598011     iterations=    16 aa     0.124378        -1.36134        -2.85756    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58586191     iterations=    15 aa     0.917280         1.16063         1.36990    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93624375     iterations=     9 aa     0.262089        0.994890        -1.97570    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93624375     iterations=     8 aa     0.697428        0.980173        -2.61354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26431996     iterations=     7 aa    -0.182468         1.47592        0.828575    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93624375     iterations=    13 aa    -0.983385       -0.323106         2.00590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43418980     iterations=     9 aa     0.166925        0.252970        -1.28087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17242473     iterations=    11 aa      1.62178        0.850871        0.489786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69745674     iterations=     9 aa     -2.62078         1.29651         1.50614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58586191     iterations=    11 aa      1.33743        0.684869E-01   -0.477677E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64711052     iterations=    14 aa    -0.493136       -0.902517        0.485584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44104904     iterations=     9 aa    -0.965626        -1.54514        0.273105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64711052     iterations=     9 aa     -1.71071         2.03443         1.47376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58586191     iterations=     8 aa     -1.72792       -0.554594        0.329087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27902988     iterations=    11 aa    -0.825720         1.63448        0.766224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69745674     iterations=    12 aa      1.01889         1.93156        0.152146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26431996     iterations=     7 aa     -1.48276         1.10058         2.05071    
guidesymopt> BEST orientation guidesym value     -20.93624375     for aa     0.6974278491        0.9801727940        -2.613544192     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1284783     RMS=    0.6472973504E-02
guidesymcheck> mean and sd:         0.4835461111        0.4721846011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.2869759860        3.2869759860       -3.8476965783
guidesymcheck> mean and sd:         0.5229476570        0.6329570773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        4.7322724368        8.0192484228       -3.8476965783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27520 E=    -121.018379337786     steps=   65 RMS= 0.63172E-02 Markov E=    -121.128478301057     t=     1668.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27521 E=    -121.098401470626     steps=   84 RMS= 0.68614E-02 Markov E=    -121.128478301057     t=     1668.2
guidesymopt> initial guidesym value for identity orientation=    -20.47801952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63156271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97024110     iterations=    27 aa    -0.860008        -1.20206        -2.61999    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97024110     iterations=     9 aa     0.573953         2.34570        -1.21857    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11730895     iterations=    11 aa     -1.14374        0.519412        -2.42881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38803988     iterations=     9 aa    -0.148488       -0.341202        0.325045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37120761     iterations=     7 aa      1.30860        0.819721        -1.20814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43450329     iterations=    21 aa     0.915768       -0.244902        -2.50408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10356055     iterations=    11 aa     0.617586        0.329637        -2.52128    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16319668     iterations=    13 aa      1.12905       -0.356001        -2.03807    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53190239     iterations=    17 aa      1.49436       -0.609476         1.82869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17100124     iterations=    10 aa     -1.28880         2.12811        -1.07016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64691048     iterations=     5 aa    -0.191096         1.19442       -0.545651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43450329     iterations=     8 aa    -0.523161        0.704524         2.17991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11730895     iterations=    10 aa    -0.483869       -0.800184        0.205230    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16319668     iterations=    18 aa    -0.671338        -2.11735        0.500692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11730895     iterations=    14 aa     -1.00604       -0.170164        -1.37850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47105901     iterations=    10 aa     0.138619        0.568886E-01     1.32863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11730895     iterations=     6 aa     0.645935         2.14245        0.399038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43450329     iterations=     9 aa      1.33462        -2.29930        0.838887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17100124     iterations=     4 aa     0.620933        0.835140         1.64926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11730895     iterations=    13 aa     -1.04966       -0.564418E-01    -1.58464    
guidesymopt> BEST orientation guidesym value     -21.16319668     for aa    -0.6713378476        -2.117350788        0.5006921765     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0984015     RMS=    0.6861448449E-02
guidesymcheck> mean and sd:         0.4901161371        0.4927572773 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        2.2291062457        2.2291062457       -3.5468414477
      21        2.9661537817        2.9661537817       -3.8171719102
guidesymcheck> suggest replacing atom       21 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27522 E=     -119.0284732562 steps=   35 RMS= 0.77412E-02                               t=     1668.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27523 E=     -120.0049641422 steps=  112 RMS= 0.51441E-02                               t=     1668.4
guidesymcheck> mean and sd:         0.4559731606        0.4128315747 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7567614615        2.2931455444       -3.2432092221
      21        2.5279666100        5.4941203917       -2.1899524726
guidesymcheck> suggest replacing atom       21 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27524 E=     -119.8151912076 steps=  105 RMS= 0.69137E-02                               t=     1668.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27525 E=     -120.0071909941 steps=   86 RMS= 0.71172E-02                               t=     1668.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27526 E=    -120.837718483943     steps=   86 RMS= 0.74617E-02 Markov E=    -121.098401470626     t=     1668.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27527 E=    -121.097928758443     steps=   79 RMS= 0.74608E-02 Markov E=    -121.098401470626     t=     1668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27528 E=    -119.204130999078     steps=   69 RMS= 0.75174E-02 Markov E=    -121.097928758443     t=     1668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27529 E=    -120.509117414832     steps=   64 RMS= 0.72894E-02 Markov E=    -121.097928758443     t=     1668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27530 E=    -121.098274658183     steps=   65 RMS= 0.48343E-02 Markov E=    -121.097928758443     t=     1668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27531 E=    -120.036506066783     steps=  122 RMS= 0.54670E-02 Markov E=    -121.098274658183     t=     1668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27532 E=    -120.978342542205     steps=  143 RMS= 0.66321E-02 Markov E=    -121.098274658183     t=     1668.8
guidesymopt> initial guidesym value for identity orientation=    -20.44113919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48792810    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89049345     iterations=    14 aa      2.15043        0.319485        0.919668    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00419170     iterations=     8 aa      2.23910         1.61575         1.19812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89049345     iterations=    11 aa    -0.714125        0.856703       -0.475590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94770949     iterations=    14 aa    -0.723533        -1.08640        -2.49951    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31310385     iterations=    28 aa     -2.36573        0.190879       -0.954391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94429923     iterations=    27 aa     0.816157       -0.272238        0.453420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04461599     iterations=    11 aa    -0.127523       -0.968951        0.954152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94429923     iterations=    19 aa     0.569249E-02    -1.00385        -1.86227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78069967     iterations=    12 aa     0.494945       -0.994421         1.55719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04461599     iterations=    14 aa     -1.11428        0.159733        -1.94637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46014558     iterations=     8 aa    -0.781510        -2.03409       -0.758720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04461599     iterations=    21 aa    -0.261096       -0.921254        0.686798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32897502     iterations=     9 aa      2.00323         1.65716        -1.01569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89049345     iterations=    14 aa      1.92070         1.07511        -3.22038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94429923     iterations=    11 aa    -0.227862         2.46594       -0.891224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04461599     iterations=     9 aa     -1.14884        0.433852        -2.32762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04461599     iterations=    11 aa     -1.15042        0.631810        -2.56611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89049345     iterations=    13 aa      1.65367        -1.19162       -0.176036E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04461599     iterations=    17 aa     -1.00348       -0.189814        -1.35507    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31310385     iterations=    21 aa     0.966908        0.255969        -1.01897    
guidesymopt> BEST orientation guidesym value     -21.31310385     for aa     0.9669079804        0.2559688703        -1.018969994     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9783425     RMS=    0.6632061185E-02
guidesymcheck> mean and sd:         0.4384181253        0.4466670166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.0182165490        3.0182165490       -3.8068675877
guidesymcheck> mean and sd:         0.4580322715        0.4717473768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.1150577694        6.1332743184       -3.8068675877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27533 E=    -120.984836168843     steps=   83 RMS= 0.64024E-02 Markov E=    -120.978342542205     t=     1668.9
guidesymopt> initial guidesym value for identity orientation=    -20.52264274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58925370    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99088786     iterations=     9 aa     -2.03369        -1.51950         1.42550    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04403374     iterations=    15 aa      2.39926         1.10526         1.08264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07744469     iterations=    19 aa      2.29176        -1.51256        -1.40019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89973299     iterations=    10 aa      2.04794         1.14504         1.31736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57728853     iterations=     9 aa      2.38437       -0.310291         1.27875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04403374     iterations=    15 aa      2.25504       -0.707264        0.470714    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29217178     iterations=    11 aa      2.43914         1.04658        -1.42544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29217178     iterations=     8 aa      2.09239         1.41102        -1.29695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95356297     iterations=    12 aa     0.146336        -1.00915        -1.22447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51860283     iterations=     7 aa     0.991625E-01    -2.07998        0.415997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95356297     iterations=     9 aa    -0.178231        -1.09164        -1.77535    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04403374     iterations=     9 aa    -0.956346       -0.330099         2.06408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36875766     iterations=     9 aa     0.947431         1.72706         1.17818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99088786     iterations=    20 aa     -1.46646        -2.46613         1.63400    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07744469     iterations=    12 aa    -0.207310         2.31224        0.798144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04403374     iterations=    11 aa    -0.145027        0.868982        -1.18367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16865637     iterations=    16 aa    -0.629615        0.841545        -1.79995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32623691     iterations=    16 aa     -2.58796       -0.905842       -0.698722E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57728853     iterations=     8 aa      1.38271        -1.61289        0.498347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23830841     iterations=     7 aa     -1.09779         2.30049        -1.13817    
guidesymopt> BEST orientation guidesym value     -21.07744469     for aa    -0.2073099344         2.312241422        0.7981441521     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9848362     RMS=    0.6402443234E-02
guidesymcheck> mean and sd:         0.4636269606        0.5477768429 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        4.1225196095        4.1225196095       -3.8142523417
guidesymcheck> mean and sd:         0.4720340761        0.4966206456 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        2.0173510729        2.6597891724       -3.6657977783
      21        3.3870745501        7.5095941596       -3.8142523417
guidesymcheck> suggest replacing atom       21 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27534 E=     -118.8137391259 steps=   65 RMS= 0.59634E-02                               t=     1669.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27535 E=     -120.8011428519 steps=  110 RMS= 0.78290E-02                               t=     1669.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27536 E=    -121.036578828226     steps=   95 RMS= 0.54691E-02 Markov E=    -120.984836168843     t=     1669.1
guidesymopt> initial guidesym value for identity orientation=    -20.89440789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90514216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74535665     iterations=     9 aa     0.590867        0.337344         1.90326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81962958     iterations=     7 aa     -1.96027        0.534563         1.38178    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12874281     iterations=    11 aa    -0.535563         2.29303       -0.625084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69123872     iterations=     8 aa     0.110908        -1.36064        0.507631E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67248860     iterations=    14 aa     0.225597        0.219062         2.57976    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12874281     iterations=    16 aa     -2.31910        0.359232        0.595927    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12874281     iterations=    11 aa     -2.40497       -0.713997        0.992956    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19079811     iterations=    19 aa    -0.495639        0.659720       -0.143233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92657492     iterations=    18 aa     0.683274        -2.14333         1.32932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15612061     iterations=    10 aa     0.579329         1.34588        -2.34737    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.51329396     iterations=    17 aa      1.89306        -2.21640        -1.43182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90514216     iterations=     7 aa     -2.94484         1.17988        0.242728E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12874281     iterations=    11 aa     0.441151E-01   -0.960513        -1.47491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15612061     iterations=    10 aa     -1.12310       -0.880290         2.25121    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.51329396     iterations=    13 aa     0.986303         2.01263        0.315635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70702308     iterations=    10 aa     0.563668        -2.15598        -2.06545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19079811     iterations=    16 aa    -0.609281        0.557676        0.206049    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.51329396     iterations=    12 aa    -0.159606       -0.955753         1.07137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19079811     iterations=     9 aa    -0.875533        0.150031         1.27867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90514216     iterations=    12 aa      2.12724        -2.28216       -0.421209E-01
guidesymopt> BEST orientation guidesym value     -21.51329396     for aa      1.893055656        -2.216397704        -1.431824815     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0365788     RMS=    0.5469075937E-02
guidesymcheck> mean and sd:         0.3931695670        0.3081841257 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5156795194        1.5156795194       -3.3447658740
guidesymcheck> mean and sd:         0.3971462349        0.3540482769 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.8048711109        1.8284077463       -3.3393859663
      21        2.1157688876        3.4121931961       -3.6432631494
guidesymcheck> suggest replacing atom       21 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27537 E=     -120.2772645636 steps=   50 RMS= 0.77113E-02                               t=     1669.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27538 E=     -120.5861543130 steps=   49 RMS= 0.76520E-02                               t=     1669.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27539 E=    -121.036010775257     steps=  106 RMS= 0.62536E-02 Markov E=    -121.036578828226     t=     1669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27540 E=    -119.980447390803     steps=   86 RMS= 0.74965E-02 Markov E=    -121.036010775257     t=     1669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27541 E=    -119.338462757359     steps=   93 RMS= 0.73758E-02 Markov E=    -121.036010775257     t=     1669.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27542 E=    -121.036522113585     steps=   57 RMS= 0.61845E-02 Markov E=    -121.036010775257     t=     1669.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27543 E=    -120.667693799770     steps=  119 RMS= 0.51899E-02 Markov E=    -121.036522113585     t=     1669.5
guidesymopt> initial guidesym value for identity orientation=    -20.57463722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60992907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81039081     iterations=    20 aa     0.607141        0.866655        0.371853    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91631509     iterations=    21 aa    -0.821486         1.18755         2.15809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91631509     iterations=    12 aa     -2.21492       -0.196956E-01    -1.11818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56632846     iterations=    12 aa    -0.553525        -1.79281         2.16523    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05159089     iterations=    12 aa     -1.88861         1.06031        0.903677E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05159089     iterations=    14 aa     -1.36362        -2.50567         1.50989    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12191259     iterations=    15 aa      1.49516         1.56417       -0.256430E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60992907     iterations=    10 aa    -0.477510E-01    0.564594E-01     2.97280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29145319     iterations=     9 aa      1.47345         1.57082         1.89039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19001739     iterations=    14 aa    -0.356736       -0.489590E-01    0.207900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44177515     iterations=     6 aa      1.73291         1.28191        -1.59375    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16087085     iterations=    10 aa    -0.324411        -2.41765       -0.829818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51416043     iterations=    10 aa    -0.136441         2.26081       -0.304088    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91631509     iterations=    11 aa     -1.11851         3.11262        -1.74940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44445335     iterations=     7 aa     -1.24145         2.72757       -0.723369    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16087085     iterations=    12 aa     0.562539        0.952857        -2.28299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85382736     iterations=    14 aa     0.395933         3.30247         1.68646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05159089     iterations=    14 aa     0.811964       -0.543524        0.476393E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67133342     iterations=    10 aa      1.28250        -1.67814        -1.50565    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16087085     iterations=    10 aa    -0.375245        -2.41832       -0.847766    
guidesymopt> BEST orientation guidesym value     -21.16087085     for aa    -0.3752450249        -2.418323472       -0.8477662425     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6676938     RMS=    0.5189882324E-02
guidesymcheck> mean and sd:         0.4499401636        0.3840293939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.0037164497        2.0037164497       -3.5863525850
guidesymcheck> mean and sd:         0.3975015621        0.2688320870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.2951215324        1.5066537953       -3.8790039333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27544 E=    -119.806833586787     steps=   92 RMS= 0.67242E-02 Markov E=    -120.667693799770     t=     1669.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27545 E=    -119.913546697126     steps=  112 RMS= 0.53220E-02 Markov E=    -120.667693799770     t=     1669.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27546 E=    -119.897862242998     steps=  123 RMS= 0.69951E-02 Markov E=    -120.667693799770     t=     1669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27547 E=    -120.615632923547     steps=  113 RMS= 0.58184E-02 Markov E=    -120.667693799770     t=     1669.8
guidesymopt> initial guidesym value for identity orientation=    -20.40257569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44734842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81785344     iterations=    17 aa     -1.45727         1.66086       -0.244962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66071781     iterations=    10 aa     0.552332        -1.13058         2.16246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93078649     iterations=    18 aa    -0.353356        -2.46717       -0.788857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20333794     iterations=    16 aa     0.158699        -2.18290        -1.89179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22882851     iterations=    15 aa     0.590666        -1.19011        0.927596    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93078649     iterations=    14 aa    -0.738224        0.368433        0.772973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22882851     iterations=    15 aa      2.43845        0.392966E-01    -1.79220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44734842     iterations=    11 aa      1.41152        -2.78564        0.568312E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09944708     iterations=    10 aa     0.817748         2.11780        -2.29706    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93078649     iterations=    18 aa    -0.596910        0.541003        0.256841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22882851     iterations=     6 aa    -0.167484         1.86874        0.234737    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93078649     iterations=    13 aa     -1.76245        -2.13468        -1.15626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39436817     iterations=    17 aa     -1.17798        -2.74449         1.99654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22882851     iterations=     8 aa     -2.43468        0.370045         1.81384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65981229     iterations=    12 aa     -1.43442         2.40938         1.20381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44734842     iterations=    10 aa      2.05462        -2.36413        0.622422E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81785344     iterations=    17 aa     0.896970       -0.326845        0.521018    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93078649     iterations=     8 aa      2.52603        0.174886        0.869215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52234524     iterations=    20 aa      1.12667        -2.23672         1.18909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65981229     iterations=    11 aa      2.13172        -1.68175        -1.13618    
guidesymopt> BEST orientation guidesym value     -20.93078649     for aa     -1.762445609        -2.134684768        -1.156255944     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6156329     RMS=    0.5818369992E-02
guidesymcheck> mean and sd:         0.4445858821        0.3450389010 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4329710654        0.3276455478 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5107931028        2.2244719105       -3.7278382949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27548 E=    -120.049217930317     steps=   90 RMS= 0.74808E-02 Markov E=    -120.615632923547     t=     1669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27549 E=    -120.621280818795     steps=   78 RMS= 0.76598E-02 Markov E=    -120.615632923547     t=     1669.9
guidesymopt> initial guidesym value for identity orientation=    -20.43000899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47764345    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82160674     iterations=    16 aa     -1.36683         1.73245       -0.291935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31991842     iterations=     9 aa    -0.695225        -1.13645         1.24973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19678350     iterations=     7 aa      1.61725        0.792996        0.850060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33455168     iterations=     8 aa     -1.75495       -0.643677        -2.34926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69327548     iterations=    12 aa      1.07863         2.10246        0.452906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08844836     iterations=    11 aa      1.52777        0.640640        -1.04427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08844836     iterations=    12 aa    -0.966608E-01    -1.62492        0.688826    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97309683     iterations=    18 aa      2.55235        0.273834        0.880417    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61921140     iterations=    16 aa    -0.652153E-01     1.04476         1.39580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69327548     iterations=    10 aa      2.36465       -0.962483       -0.955077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63247187     iterations=     8 aa     -1.80489        -1.16245       -0.169391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69327548     iterations=    13 aa    -0.666832       -0.483083       -0.290613E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31991842     iterations=     9 aa    -0.331522         2.40268         1.69303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47764345     iterations=     8 aa     0.536689E-01    0.699082E-02    -2.04114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31991842     iterations=    17 aa      1.51165         1.22372        0.514952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27905680     iterations=    11 aa     -2.29093        0.726888        0.915543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82160674     iterations=    11 aa     0.749247       -0.584325       -0.363219E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33691472     iterations=     5 aa    -0.915973         1.67794       -0.360203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72121554     iterations=     9 aa     0.867341        -1.07976         2.52666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96896957     iterations=     8 aa    -0.900931       -0.214988        -2.20021    
guidesymopt> BEST orientation guidesym value     -20.97309683     for aa      2.552349677        0.2738338443        0.8804174000     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6212808     RMS=    0.7659818666E-02
guidesymcheck> mean and sd:         0.4595026901        0.3520495955 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4385563941        0.3259870617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27550 E=    -119.934180613257     steps=  164 RMS= 0.77973E-02 Markov E=    -120.621280818795     t=     1670.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27551 E=    -120.024695388632     steps=  152 RMS= 0.66550E-02 Markov E=    -120.621280818795     t=     1670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27552 E=    -118.886000466506     steps=   83 RMS= 0.73037E-02 Markov E=    -120.621280818795     t=     1670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27553 E=    -119.152237734563     steps=  110 RMS= 0.69911E-02 Markov E=    -120.621280818795     t=     1670.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27554 E=    -120.179359921417     steps=   70 RMS= 0.61504E-02 Markov E=    -120.621280818795     t=     1670.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27555 E=    -120.238079841996     steps=   65 RMS= 0.79164E-02 Markov E=    -120.621280818795     t=     1670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27556 E=    -118.903948111165     steps=   71 RMS= 0.79185E-02 Markov E=    -120.621280818795     t=     1670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27557 E=    -119.906995100619     steps=  122 RMS= 0.78801E-02 Markov E=    -120.621280818795     t=     1670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27558 E=    -120.656323030676     steps=   55 RMS= 0.72350E-02 Markov E=    -120.621280818795     t=     1670.4
guidesymopt> initial guidesym value for identity orientation=    -20.49883643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53740249    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53740249     iterations=     9 aa      3.09370        0.611320        0.713366E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71828417     iterations=    18 aa     0.823382        -1.06500        -2.54334    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75780488     iterations=    12 aa    -0.936008        0.276546        -1.71037    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84375624     iterations=    16 aa     0.476687       -0.823155       -0.606093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75780488     iterations=    11 aa    -0.799523        0.964817        -2.75890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74383682     iterations=    13 aa     0.766088        0.977634        -2.03938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75780488     iterations=     8 aa    -0.854994        0.806705        -2.54940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76881152     iterations=     9 aa     0.431404         2.17855        0.640312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38575428     iterations=    12 aa     -1.23439       -0.201575       -0.231104    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84375624     iterations=    17 aa    -0.939002        -1.06489        -2.81126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71828417     iterations=    15 aa     -2.23741        0.579598       -0.835651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35390507     iterations=    12 aa      2.12357        0.686561        -1.48715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71828417     iterations=    25 aa      1.30159        -2.44235         1.44831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39966940     iterations=     8 aa     0.486351        -2.00134         1.11692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75780488     iterations=    21 aa    -0.304286E-01   -0.972772         1.69331    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02088739     iterations=    21 aa    -0.126121        0.803242        -1.05922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22669611     iterations=    10 aa     -2.56441         1.15094       -0.587178    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02088739     iterations=    10 aa    -0.588744        0.505212        0.279095    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02088739     iterations=    10 aa     0.657241        0.840498        -2.57285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75780488     iterations=    11 aa    -0.922704        0.908115E-01    -1.36220    
guidesymopt> BEST orientation guidesym value     -21.02088739     for aa    -0.1261211438        0.8032423152        -1.059215978     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6563230     RMS=    0.7235049550E-02
guidesymcheck> mean and sd:         0.4553700820        0.3466961882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4671263984        0.3641886269 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27559 E=    -120.656487652318     steps=   70 RMS= 0.56802E-02 Markov E=    -120.656323030676     t=     1670.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27560 E=    -120.693980579802     steps=  129 RMS= 0.59411E-02 Markov E=    -120.656487652318     t=     1670.6
guidesymopt> initial guidesym value for identity orientation=    -20.59956214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63291025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91338260     iterations=    17 aa     0.678677        -2.30278         1.02315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35642815     iterations=    12 aa      1.06452        -1.26906        -2.01687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42127590     iterations=     9 aa     -2.19816        0.850419E-01     1.64176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08252683     iterations=    12 aa      2.34230       -0.642991        -1.80351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85065256     iterations=     9 aa     0.206270        -1.02389        -1.42418    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91338260     iterations=    12 aa      1.03314        0.156900        -1.36241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85065256     iterations=     7 aa     -1.81480        -1.97301         1.36216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42127590     iterations=    14 aa      1.08511         1.66318        -1.18856    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04907616     iterations=     9 aa     0.272787        0.896754        -1.90807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63291025     iterations=    10 aa    -0.399113        -3.07267        0.383761E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82584144     iterations=    20 aa      1.90419         1.03679       -0.384754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82584144     iterations=    17 aa    -0.950460         2.26186         1.21484    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04907616     iterations=    21 aa      2.17295       -0.991981        0.408551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35004323     iterations=    14 aa     -1.59923        0.845696         1.72766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91338260     iterations=    12 aa      1.00429        0.223559        -1.23862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22025773     iterations=    13 aa     0.404007       -0.860357        -2.19905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63291025     iterations=    11 aa    -0.144655E-01    0.427504E-01     1.02551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32878431     iterations=    17 aa    -0.157884         1.73329        0.371569E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85065256     iterations=    12 aa     -2.28170       -0.786155E-01    0.691319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26822799     iterations=    16 aa    -0.442193         2.67509       -0.307253    
guidesymopt> BEST orientation guidesym value     -21.04907616     for aa     0.2727866230        0.8967535274        -1.908066933     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6939806     RMS=    0.5941108760E-02
guidesymcheck> mean and sd:         0.4379726631        0.3779674818 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6083790476        1.6083790476       -3.8336388344
      20        1.9810491772        1.9810491772       -3.5140831533
guidesymcheck> suggest replacing atom       20 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27561 E=     -119.8624851433 steps=   49 RMS= 0.64134E-02                               t=     1670.7
guidesymcheck> suggest replacing atom        4 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27562 E=     -120.1405020120 steps=   82 RMS= 0.70068E-02                               t=     1670.7
guidesymcheck> mean and sd:         0.4516749702        0.3663843232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6725969315        1.8064560793       -3.6519120505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27563 E=    -119.434649722582     steps=   88 RMS= 0.60252E-02 Markov E=    -120.693980579802     t=     1670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27564 E=    -119.228802792378     steps=  121 RMS= 0.55662E-02 Markov E=    -120.693980579802     t=     1670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27565 E=    -119.315718409227     steps=  103 RMS= 0.77437E-02 Markov E=    -120.693980579802     t=     1670.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27566 E=    -119.963516331206     steps=  111 RMS= 0.72285E-02 Markov E=    -120.693980579802     t=     1670.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27567 E=    -120.697769799666     steps=   58 RMS= 0.79088E-02 Markov E=    -120.693980579802     t=     1671.0
guidesymopt> initial guidesym value for identity orientation=    -20.68786544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71545338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34996897     iterations=    18 aa     -1.72724       -0.577989       -0.447168E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11427777     iterations=    19 aa    -0.925152       -0.337330         2.26600    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11427777     iterations=    11 aa     -2.14181        -1.94567        -1.17507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37607029     iterations=     9 aa    -0.176014        -1.63224       -0.948344E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91772955     iterations=    21 aa     0.106446        -2.31720        0.769186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86585747     iterations=    15 aa     -1.51389         1.60104       -0.221918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44635823     iterations=     7 aa     0.820382         2.26936         1.83032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24448748     iterations=    11 aa     0.234974       -0.693435         1.00755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91772955     iterations=    13 aa      1.54118        -2.10067         1.27235    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11427777     iterations=     8 aa    -0.345041        0.699255       -0.483254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86585747     iterations=    13 aa     0.718414       -0.618988       -0.176838    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11427777     iterations=     7 aa     -1.52021        -2.27776        -1.07228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46918135     iterations=     9 aa     0.881225       -0.882389        0.497517E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11427777     iterations=    12 aa     0.921267        0.764020        -2.94575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50624764     iterations=    12 aa    -0.422728       -0.333861E-01    -1.52182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71545338     iterations=     8 aa     -3.15772        0.499143E-01   -0.798924E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11427777     iterations=    11 aa      2.55409        0.252475        0.851931    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11427777     iterations=     9 aa     0.570154        0.853748        -2.43634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91772955     iterations=     9 aa    -0.860512        0.966678         2.51433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71545338     iterations=     8 aa     -2.91079         1.27218       -0.633840E-01
guidesymopt> BEST orientation guidesym value     -21.11427777     for aa     0.5701540539        0.8537476046        -2.436342567     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6977698     RMS=    0.7908750556E-02
guidesymcheck> mean and sd:         0.4275048218        0.3492842541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4812987885        1.4812987885       -3.5298985844
guidesymcheck> mean and sd:         0.4485780673        0.3618790470 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5767251740        1.7097023510       -3.5200109047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27568 E=    -119.556754539989     steps=  106 RMS= 0.70189E-02 Markov E=    -120.697769799666     t=     1671.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27569 E=    -119.487327762913     steps=  100 RMS= 0.68727E-02 Markov E=    -120.697769799666     t=     1671.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27570 E=    -119.512478986594     steps=   99 RMS= 0.73871E-02 Markov E=    -120.697769799666     t=     1671.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27571 E=    -119.174604173623     steps=  124 RMS= 0.78354E-02 Markov E=    -120.697769799666     t=     1671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27572 E=    -120.010591174680     steps=   75 RMS= 0.66322E-02 Markov E=    -120.697769799666     t=     1671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27573 E=    -119.965764680853     steps=  240 RMS= 0.78163E-02 Markov E=    -120.697769799666     t=     1671.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27574 E=    -118.700923329108     steps=  160 RMS= 0.58187E-02 Markov E=    -120.697769799666     t=     1671.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27575 E=    -119.865624846240     steps=   88 RMS= 0.79408E-02 Markov E=    -120.697769799666     t=     1671.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27576 E=    -119.748627039505     steps=   74 RMS= 0.73867E-02 Markov E=    -120.697769799666     t=     1671.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27577 E=    -121.038359997393     steps=  108 RMS= 0.69548E-02 Markov E=    -120.697769799666     t=     1671.7
guidesymopt> initial guidesym value for identity orientation=    -20.44912952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49602748    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36158072     iterations=    18 aa      1.57788         1.66572        0.102082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44550549     iterations=     9 aa     0.560648        -1.28000         2.28163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27410159     iterations=    13 aa     -1.71061        0.722226         1.76734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11317818     iterations=     8 aa    -0.756257        -1.37543        -2.09669    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49602748     iterations=    10 aa     -1.03888        -2.90790       -0.496003E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49602748     iterations=    11 aa    -0.402544E-01    0.505350E-01    0.946558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45225776     iterations=    11 aa      1.06355        0.427189         2.05698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25606894     iterations=    10 aa      1.25522        0.407806       -0.116740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36158072     iterations=     5 aa      2.41265       -0.725689       -0.962326    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72215797     iterations=    16 aa    -0.191685        0.892289       -0.892965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36158072     iterations=    11 aa    -0.512317       -0.685190        0.403408    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74171515     iterations=    12 aa     -2.39678         1.18877        -1.26140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44550549     iterations=    16 aa    -0.541496       -0.944033        0.659665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45225776     iterations=    18 aa     0.209729         2.39212       -0.956307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30622576     iterations=     8 aa      1.39973       -0.752539       -0.869004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30622576     iterations=     6 aa     -1.36287         1.07647        -1.09790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42796650     iterations=    17 aa    -0.443865         2.52608       -0.533783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25602078     iterations=     7 aa    -0.172286         1.95004        0.150551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27410159     iterations=    13 aa     -1.58327        0.857352         1.63426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25662184     iterations=    15 aa     0.245169         1.91551        -2.25266    
guidesymopt> BEST orientation guidesym value     -20.74171515     for aa     -2.396782793         1.188767479        -1.261396126     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0383600     RMS=    0.6954847640E-02
guidesymcheck> mean and sd:         0.4451557082        0.2980960148 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.3596454287        1.3596454287       -3.4568844173
      44        1.4364127083        1.4364127083       -3.6254626666
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27578 E=     -119.5131658012 steps=   41 RMS= 0.75229E-02                               t=     1671.7
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27579 E=     -119.6707688402 steps=   67 RMS= 0.65852E-02                               t=     1671.8
guidesymcheck> mean and sd:         0.4739603874        0.3359128527 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27580 E=    -119.416224769346     steps=  132 RMS= 0.74252E-02 Markov E=    -121.038359997393     t=     1671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27581 E=    -120.072093516594     steps=  117 RMS= 0.58972E-02 Markov E=    -121.038359997393     t=     1671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27582 E=    -119.822088539892     steps=  119 RMS= 0.78452E-02 Markov E=    -121.038359997393     t=     1672.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27583 E=    -120.148902441971     steps=   67 RMS= 0.72675E-02 Markov E=    -121.038359997393     t=     1672.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27584 E=    -120.959918264758     steps=  102 RMS= 0.46157E-02 Markov E=    -121.038359997393     t=     1672.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27585 E=    -120.715481797713     steps=  122 RMS= 0.67346E-02 Markov E=    -121.038359997393     t=     1672.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27586 E=    -121.074265118056     steps=   59 RMS= 0.71904E-02 Markov E=    -121.038359997393     t=     1672.2
guidesymopt> initial guidesym value for identity orientation=    -20.36748396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39158113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22221805     iterations=    14 aa     -1.33552        0.469634       -0.243872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32622280     iterations=    11 aa    -0.814696       -0.287252       -0.765414    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39158113     iterations=     8 aa    -0.542447        -3.06348       -0.468394E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42107412     iterations=    20 aa      1.90216       -0.783750        0.399869    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32622280     iterations=    15 aa    -0.668707         2.47734         1.01664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16765641     iterations=     9 aa     -1.41761        0.951778       -0.983847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81849730     iterations=     9 aa     -2.27909         1.51488        0.396317    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64384202     iterations=    13 aa     0.193631E-01    0.971095        -1.32632    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67096674     iterations=    11 aa     0.973456        0.176985        -1.29868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16765641     iterations=    12 aa     -1.41043       -0.898432        0.786216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39158113     iterations=     8 aa     0.537781E-01    0.387417E-01    -3.11254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39106110     iterations=    21 aa     0.960414         2.42202        -1.34431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24196956     iterations=     8 aa     0.819521         1.10200        0.966225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20777835     iterations=    15 aa    -0.532619         1.92339        0.909831E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64384202     iterations=    28 aa    -0.418000        0.798801       -0.396733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16765641     iterations=    13 aa    -0.524232        -1.93036         1.81918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81849730     iterations=     6 aa    -0.587844       -0.321892        -2.74623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08472233     iterations=    19 aa    -0.882234       -0.971385        -1.01721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20777835     iterations=     8 aa     0.461675         1.98418       -0.546270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39106110     iterations=     9 aa     -2.21889       -0.914672         1.06507    
guidesymopt> BEST orientation guidesym value     -20.67096674     for aa     0.9734556811        0.1769852286        -1.298676178     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0742651     RMS=    0.7190375657E-02
guidesymcheck> mean and sd:         0.4676256103        0.3548537398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0256016170        2.0256016170       -3.7312647314
guidesymcheck> mean and sd:         0.4556674890        0.3403068691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6340798664        1.7642155869       -3.9293332469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27587 E=    -121.075218225689     steps=   59 RMS= 0.60574E-02 Markov E=    -121.074265118056     t=     1672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27588 E=    -121.074425222783     steps=   86 RMS= 0.70729E-02 Markov E=    -121.075218225689     t=     1672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27589 E=    -119.687744204194     steps=   84 RMS= 0.47396E-02 Markov E=    -121.074425222783     t=     1672.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27590 E=    -119.990390363665     steps=   73 RMS= 0.57326E-02 Markov E=    -121.074425222783     t=     1672.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27591 E=    -120.925170155926     steps=  143 RMS= 0.57847E-02 Markov E=    -121.074425222783     t=     1672.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27592 E=    -119.665739955399     steps=   80 RMS= 0.63806E-02 Markov E=    -121.074425222783     t=     1672.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27593 E=    -120.999420709198     steps=   62 RMS= 0.73579E-02 Markov E=    -121.074425222783     t=     1672.6
guidesymopt> initial guidesym value for identity orientation=    -20.45567176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48550795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03436599     iterations=    17 aa      1.23585       -0.759306         1.09834    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65057716     iterations=    10 aa    -0.503735         1.01909         2.06608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39640935     iterations=    11 aa     -1.15524       -0.995349         2.41025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99340048     iterations=    10 aa      1.72673        0.363045        0.307657E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21999153     iterations=    20 aa      1.26414        -1.25382         1.18613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48550795     iterations=    16 aa      3.13441       -0.257485        0.694547E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32387431     iterations=     6 aa      1.01819         2.39861        -1.38009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32387431     iterations=    10 aa    -0.522023         2.21418       -0.824083    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65057716     iterations=    15 aa     -2.32763         1.39162        -1.33787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09139122     iterations=    13 aa    -0.386549        -1.18312       -0.301214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45010013     iterations=    32 aa     -1.02132       -0.335069       -0.874581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02262527     iterations=     9 aa      1.87053        -1.22772       -0.578107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03436599     iterations=     9 aa     0.248891         1.81998       -0.707536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01859021     iterations=    13 aa      1.32944         1.71470        -1.03062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48550795     iterations=    10 aa     -3.10066       -0.408918       -0.661360E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02262527     iterations=     5 aa    -0.963538        0.493649E-01    0.251011E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45010013     iterations=    14 aa     0.983714E-01    -1.15904         1.53993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45010013     iterations=    10 aa      2.29510       -0.596142        -1.17575    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65057716     iterations=    14 aa      1.09505       -0.185002        -1.95422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08321287     iterations=    13 aa     0.789639E-01   -0.896765       -0.520296    
guidesymopt> BEST orientation guidesym value     -20.65057716     for aa     -2.327625236         1.391616135        -1.337866296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9994207     RMS=    0.7357856827E-02
guidesymcheck> mean and sd:         0.4681236672        0.3250143844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5545145616        1.5545145616       -3.8456327701
guidesymcheck> mean and sd:         0.4627743008        0.3234919971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7594370099        1.8443840564       -3.7151541977
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27594 E=    -120.505377545948     steps=  110 RMS= 0.66353E-02 Markov E=    -120.999420709198     t=     1672.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27595 E=    -120.932935551368     steps=   95 RMS= 0.77633E-02 Markov E=    -120.999420709198     t=     1672.7
guidesymopt> initial guidesym value for identity orientation=    -20.60951479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61943170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23495902     iterations=    12 aa     -1.60013         1.41248         1.26997    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89808200     iterations=     7 aa     -1.05849       -0.284824         2.12324    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47018135     iterations=     7 aa      2.17265        0.617476E-01    0.873463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62507717     iterations=     8 aa     0.356886        -1.00477        -1.12303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62507717     iterations=     7 aa     -2.18514       -0.962604         1.12274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65467860     iterations=    12 aa      1.80275         1.56015       -0.151471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62507717     iterations=    10 aa     -1.83176         1.10285        0.828987E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35459866     iterations=    20 aa    -0.739365        -1.80462         2.28487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65467860     iterations=    14 aa    -0.654541       -0.414098       -0.586210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79954988     iterations=    17 aa    -0.148260         1.15265         1.78499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62507717     iterations=    14 aa    -0.119617         2.32739        -1.00816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40431619     iterations=     7 aa      1.50602       -0.248830       -0.343254    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90233643     iterations=    10 aa     0.589468        0.691016       -0.885033E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16236411     iterations=     7 aa      1.89677       -0.428613       -0.771706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65467860     iterations=     9 aa      2.56680       -0.664226       -0.959690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36719483     iterations=     8 aa    -0.298258       -0.311501        0.481025E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22151336     iterations=    14 aa      1.16185        0.595709        0.121168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65467860     iterations=    15 aa      2.56264       -0.182989       -0.834332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43839078     iterations=    11 aa     -1.65707       -0.819610        -2.27339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43839078     iterations=    10 aa    -0.970170        -1.23139        -1.62746    
guidesymopt> BEST orientation guidesym value     -20.90233643     for aa     0.5894677030        0.6910155803       -0.8850325453E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9329356     RMS=    0.7763285015E-02
guidesymcheck> mean and sd:         0.4545174728        0.3588882348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8467358660        1.8467358660       -3.7243053961
guidesymcheck> mean and sd:         0.4620456400        0.3935107651 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.6875008780        1.7698622080       -3.9788307180
       6        2.0571914105        2.4365166068       -3.4960426233
guidesymcheck> suggest replacing atom        6 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27596 E=     -119.8841481107 steps=   66 RMS= 0.79088E-02                               t=     1672.8
guidesymcheck> suggest replacing atom       22 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27597 E=     -119.6362777902 steps=   59 RMS= 0.69242E-02                               t=     1672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27598 E=    -119.652954634734     steps=   82 RMS= 0.74454E-02 Markov E=    -120.932935551368     t=     1672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27599 E=    -120.620346526107     steps=  117 RMS= 0.67530E-02 Markov E=    -120.932935551368     t=     1673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27600 E=    -120.123860530406     steps=  111 RMS= 0.64137E-02 Markov E=    -120.932935551368     t=     1673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27601 E=    -120.831074327910     steps=  101 RMS= 0.56041E-02 Markov E=    -120.932935551368     t=     1673.1
guidesymopt> initial guidesym value for identity orientation=    -20.51189037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80204319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39921334     iterations=     9 aa     -1.58691         1.37428         1.38555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76478920     iterations=     8 aa     -1.55042        -1.30985       -0.207352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60819151     iterations=    10 aa     -2.10108        0.690105        0.352559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60819151     iterations=    12 aa    -0.561445         2.22943       -0.757053    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80204319     iterations=    20 aa      1.31816        -1.84047       -0.510504E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40966083     iterations=    21 aa      2.74033        0.550598        -1.89563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79363862     iterations=    12 aa      1.77501         1.64155       -0.380525E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39921334     iterations=     7 aa     0.503800         1.76641       -0.134157    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81632257     iterations=    10 aa     -1.50440        -1.55231        0.174212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60819151     iterations=    12 aa     0.221596         2.42751        -1.07796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60819151     iterations=    17 aa    -0.169908        -1.13990        -1.97829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39921334     iterations=    11 aa    -0.448679E-01    -1.31026        0.252618    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81632257     iterations=    18 aa     0.677399        0.720997        0.305059    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91360308     iterations=    12 aa      2.15185        0.275661       -0.736520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11735618     iterations=     8 aa     0.712568        0.854167       -0.947109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56453159     iterations=     6 aa    -0.844763E-01   -0.481018E-01    -1.92359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76478920     iterations=    10 aa    -0.362601        -2.05746        0.661714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56453159     iterations=    10 aa      2.85705        -1.36896       -0.123137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81632257     iterations=    14 aa    -0.864592         1.18693         2.73580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60819151     iterations=    10 aa    -0.227189        -1.15058        -2.06057    
guidesymopt> BEST orientation guidesym value     -20.91360308     for aa      2.151854857        0.2756609303       -0.7365199352     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8310743     RMS=    0.5604094311E-02
guidesymcheck> mean and sd:         0.4235136124        0.2731137671 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4375970831        0.3009539418 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27602 E=    -120.144697315343     steps=   97 RMS= 0.74057E-02 Markov E=    -120.831074327910     t=     1673.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27603 E=    -120.034690509668     steps=   87 RMS= 0.72382E-02 Markov E=    -120.831074327910     t=     1673.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27604 E=    -120.202651759421     steps=  109 RMS= 0.70215E-02 Markov E=    -120.831074327910     t=     1673.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27605 E=    -120.454809163776     steps=   91 RMS= 0.73446E-02 Markov E=    -120.831074327910     t=     1673.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27606 E=    -120.662972616344     steps=   76 RMS= 0.66013E-02 Markov E=    -120.831074327910     t=     1673.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27607 E=    -119.992588301308     steps=   70 RMS= 0.59578E-02 Markov E=    -120.831074327910     t=     1673.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27608 E=    -120.360327324691     steps=  140 RMS= 0.66365E-02 Markov E=    -120.831074327910     t=     1673.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27609 E=    -118.968995263086     steps=   92 RMS= 0.67252E-02 Markov E=    -120.831074327910     t=     1673.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27610 E=    -120.809315740049     steps=   84 RMS= 0.78795E-02 Markov E=    -120.831074327910     t=     1673.6
guidesymopt> initial guidesym value for identity orientation=    -20.56175082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89912308    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96417476     iterations=    11 aa     0.403726        0.943462         1.00947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86537122     iterations=     8 aa      2.35158        0.306345       -0.659834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61570300     iterations=    14 aa     0.831874E-01   -0.595275E-01     1.80351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94054820     iterations=    10 aa    -0.846077         1.96548       -0.405607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65791979     iterations=     8 aa     0.969821         1.84989        -1.13822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38739314     iterations=    28 aa      1.41688        -2.85543       -0.452854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80763793     iterations=    12 aa     -1.13335       -0.687924         2.52515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51622919     iterations=    14 aa     0.339973        -1.77100        0.367538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61570300     iterations=    10 aa     0.973716E-01   -0.477011E-01     2.13436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25831621     iterations=     8 aa    -0.507528        -2.83120        -1.44929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40703644     iterations=     9 aa      1.56097        0.178784        0.161614    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96417476     iterations=    26 aa     0.221627        -2.41198         1.11673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86537122     iterations=    12 aa     -1.25223         2.34263         1.17373    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96417476     iterations=    13 aa     0.854668        0.479701       -0.190764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13266092     iterations=     8 aa     0.490960         2.43869        0.235808E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23246828     iterations=     8 aa     0.625916        -1.60418       -0.105581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94054820     iterations=    40 aa      1.14683        0.989359         2.67899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61570300     iterations=    18 aa    -0.120237       -0.308846E-01    -2.73085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89912308     iterations=    12 aa    -0.924957        0.889075         2.73329    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96417476     iterations=    13 aa    -0.694453        -2.14872        0.720784    
guidesymopt> BEST orientation guidesym value     -20.96417476     for aa     0.8546683544        0.4797011395       -0.1907637127     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8093157     RMS=    0.7879513326E-02
guidesymcheck> mean and sd:         0.4760710534        0.4276957222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.3909682504        2.3909682504       -3.8256698165
guidesymcheck> mean and sd:         0.4508904261        0.3554142922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7329349581        2.9837657318       -3.4249393122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27611 E=    -120.355346607890     steps=   98 RMS= 0.68071E-02 Markov E=    -120.809315740049     t=     1673.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27612 E=    -119.970807570570     steps=   91 RMS= 0.72009E-02 Markov E=    -120.809315740049     t=     1673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27613 E=    -120.587676598619     steps=   88 RMS= 0.66672E-02 Markov E=    -120.809315740049     t=     1673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27614 E=    -120.359988767386     steps=   80 RMS= 0.45981E-02 Markov E=    -120.809315740049     t=     1673.9
guidesymopt> initial guidesym value for identity orientation=    -20.62702442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66125821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04754891     iterations=    13 aa     -1.41599        -1.79709        0.405843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87453889     iterations=     7 aa      2.35563         1.40670         1.03107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72858621     iterations=    11 aa      1.23408       -0.260776         1.47278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66125821     iterations=     8 aa      2.00203        -2.50296       -0.928273E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56554371     iterations=    13 aa     0.380916         2.03041         1.95485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60417704     iterations=    12 aa      1.73787        0.118182        0.479348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57566913     iterations=     8 aa     0.480761       -0.626743E-01     1.37083    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19567789     iterations=    13 aa    -0.502731       -0.981599        0.648100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10415209     iterations=    15 aa      1.57288        0.874507         1.89694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00813503     iterations=    10 aa     -1.97143        -1.92092         1.49516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38578769     iterations=     6 aa     0.615535        -2.59447        -1.25027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55956670     iterations=    12 aa     -1.08616         1.63090         1.14141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80601605     iterations=    14 aa     -1.46176         1.30342        0.625940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57246310     iterations=     9 aa      1.22937         1.09324        -1.22877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38578769     iterations=    10 aa      2.18533        0.569055        0.268916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92898231     iterations=    16 aa     -1.29571       -0.541077         2.21945    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19567789     iterations=    14 aa    -0.805476         2.26034         1.32937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00813503     iterations=    11 aa     0.913523E-01     2.30205       -0.916484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57246310     iterations=     7 aa     0.533832        -1.57686        0.596575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00607728     iterations=    12 aa     0.540731        0.672445        0.366474E-01
guidesymopt> BEST orientation guidesym value     -21.19567789     for aa    -0.8054764655         2.260339832         1.329366546     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3599888     RMS=    0.4598137365E-02
guidesymcheck> mean and sd:         0.4089480467        0.2916946992 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4186667532        0.2994455795 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27615 E=    -119.564291304365     steps=   82 RMS= 0.69563E-02 Markov E=    -120.359988767386     t=     1673.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27616 E=    -119.567640519313     steps=   86 RMS= 0.66751E-02 Markov E=    -120.359988767386     t=     1674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27617 E=    -118.700478364680     steps=  131 RMS= 0.75500E-02 Markov E=    -120.359988767386     t=     1674.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27618 E=    -119.710333057555     steps=   66 RMS= 0.67330E-02 Markov E=    -120.359988767386     t=     1674.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27619 E=    -121.035110288604     steps=  138 RMS= 0.78752E-02 Markov E=    -120.359988767386     t=     1674.2
guidesymopt> initial guidesym value for identity orientation=    -20.26177757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31927644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77464786     iterations=    10 aa    -0.683672         1.06908         2.21634    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35489142     iterations=    11 aa    -0.156643        0.520847E-01     1.37613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77464786     iterations=    17 aa     0.983431        -2.22131         1.16026    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31927644     iterations=    14 aa     0.543211        -1.24085         2.20370    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29825474     iterations=     8 aa    -0.205950       -0.854397        -2.59454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76930598     iterations=    16 aa    -0.966155         1.96319       -0.410575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77464786     iterations=    14 aa      1.09751        0.958399E-01    -1.48621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46304234     iterations=     7 aa    -0.669833         2.36602         1.91107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85138466     iterations=     9 aa     -1.16013        -2.14652        -1.45305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28069871     iterations=     9 aa     -1.49319       -0.130197       -0.356010E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77464786     iterations=     8 aa     0.307022        -2.27879        0.892000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16126027     iterations=     8 aa     0.884877         2.87103       -0.385669    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16126027     iterations=    10 aa     0.978811E-01   -0.274570        -1.01817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31232925     iterations=    14 aa     0.175342E-01    -1.76460        0.792615E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28069871     iterations=     6 aa     0.537241         1.91496         1.71674    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31927644     iterations=    15 aa    -0.510753       -0.945472        0.615190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50960322     iterations=     6 aa     -1.23671       -0.901801        -1.76763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85138466     iterations=    12 aa      1.50646        -1.36123        0.624206E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31927644     iterations=    19 aa     0.127624        -1.20656         1.68189    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31927644     iterations=    16 aa      2.23708       -0.194618       -0.958913    
guidesymopt> BEST orientation guidesym value     -21.31927644     for aa     0.5432108286        -1.240854632         2.203700470     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0351103     RMS=    0.7875212236E-02
guidesymcheck> mean and sd:         0.4144278225        0.4339664737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.5383009643        2.5383009643       -3.5698190714
guidesymcheck> mean and sd:         0.4186831744        0.4094908043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7906956525        1.9823003561       -3.0217094170
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27620 E=    -120.045279881735     steps=  104 RMS= 0.71700E-02 Markov E=    -121.035110288604     t=     1674.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27621 E=    -120.639426755075     steps=   74 RMS= 0.68974E-02 Markov E=    -121.035110288604     t=     1674.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27622 E=    -119.716288898138     steps=   90 RMS= 0.58639E-02 Markov E=    -121.035110288604     t=     1674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27623 E=    -120.461569688620     steps=  117 RMS= 0.57155E-02 Markov E=    -121.035110288604     t=     1674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27624 E=    -121.466911921881     steps=   94 RMS= 0.66086E-02 Markov E=    -121.035110288604     t=     1674.5
guidesymopt> initial guidesym value for identity orientation=    -20.65199170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73879087    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94299630     iterations=    23 aa     -1.32978        -1.78720        0.195253E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95001273     iterations=     6 aa     0.963136        -1.83810       -0.409666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94299630     iterations=    30 aa     0.293166        0.883136        0.625718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22320797     iterations=    11 aa     -2.44847        0.260703E-01    0.828849E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79606074     iterations=    13 aa     -2.30747       -0.760076         1.11562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41345798     iterations=     7 aa     -1.60561        -1.04343        -1.33547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73879087     iterations=    14 aa    -0.666311E-01   -0.528088E-01    -2.81655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79606074     iterations=    16 aa      1.07127        0.751129         2.41080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29477309     iterations=    17 aa    -0.445739        -1.71266         2.38448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35213783     iterations=     7 aa    -0.340670         1.84011        0.576860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79606074     iterations=    22 aa      2.25381         1.84093        -1.52134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79606074     iterations=    16 aa     -1.67137        -2.33818         1.51051    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95001273     iterations=    10 aa      2.16454       -0.109575        0.854661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13221460     iterations=    11 aa     0.588453        -1.50292       -0.748107E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36614081     iterations=     7 aa      2.00303         1.02175        -1.55523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23700017     iterations=    13 aa     -1.78268         1.99859       -0.793834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94299630     iterations=     7 aa     0.150144        0.938794        0.925108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70135125     iterations=    23 aa    -0.774622        0.647002        -2.93531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23700017     iterations=    11 aa     -2.45812       -0.258383       -0.596783E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95001273     iterations=    15 aa    -0.612202        -2.25124        -1.24928    
guidesymopt> BEST orientation guidesym value     -20.95001273     for aa      2.164540824       -0.1095747386        0.8546613778     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4669119     RMS=    0.6608602391E-02
guidesymcheck> mean and sd:         0.4402678839        0.3150071292 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4643860352        1.4643860352       -3.3464298898
guidesymcheck> mean and sd:         0.4576578448        0.4023139633 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6969698495        2.7048298550       -3.9527447985
      35        2.4670193795        2.6642811804       -3.7092799949
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27625 E=     -119.4692253866 steps=   48 RMS= 0.60209E-02                               t=     1674.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27626 E=     -121.4672221477 steps=   61 RMS= 0.79104E-02                               t=     1674.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27627 E=    -121.562812943650     steps=   85 RMS= 0.57910E-02 Markov E=    -121.466911921881     t=     1674.7
guidesymopt> initial guidesym value for identity orientation=    -20.58705553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66538250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23795218     iterations=     7 aa     0.663837         2.35252         1.70163    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97011003     iterations=     8 aa    -0.435955       -0.993712        0.727244    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80443697     iterations=    19 aa      1.74287        -1.09143        0.207455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57672387     iterations=    15 aa     0.256391         2.47740        0.541933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79435595     iterations=     8 aa     -2.06898       -0.818361       -0.193681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57672387     iterations=     9 aa    -0.820533       -0.340709E-02    -1.62642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82980049     iterations=    20 aa      1.04541        0.741095         2.41285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79435595     iterations=    18 aa     0.877981        0.307611       -0.399701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36885148     iterations=    11 aa     -1.53249        -1.12982        -1.24419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66538250     iterations=    11 aa      3.12019       -0.591273       -0.727910E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82980049     iterations=    13 aa     0.943408       -0.277431        0.805238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82980049     iterations=    14 aa      1.04146        0.210736E-01     1.36363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22735871     iterations=     8 aa     0.275994        -1.31822        0.731686    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97011003     iterations=    24 aa      2.24546       -0.706173        -1.20037    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97011003     iterations=    14 aa     -1.18687        0.158607        -1.58793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66538250     iterations=    10 aa    -0.367595E-01   -0.585388E-01    -2.04950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66538250     iterations=    12 aa     0.123118E-01   -0.569364E-01   -0.502664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79961544     iterations=    13 aa    -0.431647        0.849191       -0.588611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79435595     iterations=    22 aa     0.441997        0.860982         1.00657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80443697     iterations=    10 aa     0.879965E-01     1.24086        -1.62369    
guidesymopt> BEST orientation guidesym value     -20.97011003     for aa    -0.4359545713       -0.9937118553        0.7272438974     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5628129     RMS=    0.5790957386E-02
guidesymcheck> mean and sd:         0.4310811725        0.3542727092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2398376349        2.2398376349       -3.3942514982
guidesymcheck> mean and sd:         0.4388381796        0.3280535984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7899744926        1.8273248333       -3.2868109758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27628 E=    -120.296628617983     steps=  137 RMS= 0.76475E-02 Markov E=    -121.562812943650     t=     1674.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27629 E=    -121.036465901882     steps=   90 RMS= 0.68265E-02 Markov E=    -121.562812943650     t=     1674.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27630 E=    -121.768578941990     steps=   77 RMS= 0.58541E-02 Markov E=    -121.562812943650     t=     1674.9
guidesymopt> initial guidesym value for identity orientation=    -20.42278447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44969878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85030832     iterations=     6 aa      1.98486        -1.81342        -1.51600    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85030832     iterations=    10 aa      1.73783         1.21348       -0.196489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11846309     iterations=    10 aa     -1.77944       -0.606713        0.385554E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71785074     iterations=    41 aa     0.374829        -2.15817       -0.835784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70738348     iterations=    11 aa     -2.29905       -0.323313       -0.843010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11846309     iterations=     8 aa     0.444856        -2.39071         1.76422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20138995     iterations=     8 aa     0.198554        0.814952         1.77817    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85030832     iterations=    33 aa     -1.01159       -0.326360       -0.839546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20138995     iterations=     9 aa     0.310330         3.28270        -1.10478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73446149     iterations=    10 aa     0.350787         2.39323        -1.07709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86051586     iterations=    15 aa      2.16912       -0.380582        -1.73095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64503412     iterations=     7 aa     0.346530        -1.77229         2.35161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15005331     iterations=     8 aa      2.34530        0.548264        -1.75382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44969878     iterations=     8 aa      2.55744        -1.84222        0.511960E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24747921     iterations=    16 aa     -2.43744        -1.27084        0.690914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73446149     iterations=    21 aa     0.434872       -0.891259       -0.766038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11846309     iterations=     7 aa      1.08683        0.663276        0.426904    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85030832     iterations=    14 aa    -0.300829        -1.02781        0.928350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48386947     iterations=     5 aa     -2.09701       -0.613726       -0.960199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96453197     iterations=     7 aa      2.45241        -1.52951        0.894204    
guidesymopt> BEST orientation guidesym value     -20.85030832     for aa      1.984861937        -1.813418021        -1.515998431     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7685789     RMS=    0.5854138639E-02
guidesymcheck> mean and sd:         0.4671464619        0.3463686361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7839922432        1.7839922432       -3.4522159558
guidesymcheck> mean and sd:         0.4398056063        0.3207371372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7009050284        1.7152326431       -3.3585602849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27631 E=    -120.979951166265     steps=   73 RMS= 0.56823E-02 Markov E=    -121.768578941990     t=     1674.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27632 E=    -120.301943583425     steps=   71 RMS= 0.62349E-02 Markov E=    -121.768578941990     t=     1675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27633 E=    -121.345725222982     steps=   73 RMS= 0.49957E-02 Markov E=    -121.768578941990     t=     1675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27634 E=    -122.033660833889     steps=   69 RMS= 0.44146E-02 Markov E=    -121.768578941990     t=     1675.1
guidesymopt> initial guidesym value for identity orientation=    -20.14218667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66701354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31830313     iterations=     9 aa    -0.157840        -2.27458        0.708294    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66701354     iterations=    10 aa      2.14809        0.491091       -0.636498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46536576     iterations=    13 aa     -2.28514        0.153695        0.757378    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11155810     iterations=    19 aa     0.237917        -1.25143        0.110616    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66701354     iterations=     8 aa    -0.392988       -0.956489        0.738704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02016928     iterations=     7 aa     0.439970        0.886807       -0.148243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20778735     iterations=    23 aa    -0.251561         3.23873       -0.759760E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20778735     iterations=    18 aa    -0.109957        0.644450E-01     2.01145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31830313     iterations=    11 aa     0.613855        0.732987        0.278592E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43021087     iterations=     6 aa     0.993795       -0.206075        -1.42385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20778735     iterations=    18 aa     0.137848        0.431046E-01    -2.59990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10503091     iterations=     8 aa    -0.429023        -1.42172        -2.05559    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66701354     iterations=    11 aa    -0.315022       -0.997756        0.891124    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66701354     iterations=    11 aa     -1.16018        0.455816        -2.06330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31830313     iterations=    10 aa    -0.510187         1.07212         2.09774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24880922     iterations=    14 aa     -2.09254        0.544634        0.224018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46536576     iterations=    12 aa    -0.874389         2.04034       -0.461116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20778735     iterations=    12 aa    -0.154036        0.158724E-01     2.86478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01322374     iterations=    10 aa    -0.637198       -0.716623         1.03354    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66701354     iterations=     9 aa    -0.482238       -0.901713        0.554470    
guidesymopt> BEST orientation guidesym value     -20.66701354     for aa      2.148093622        0.4910913013       -0.6364981490     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0336608     RMS=    0.4414572734E-02
guidesymcheck> mean and sd:         0.4628715612        0.3159632412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509524434        0.3532330182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0365371688        3.3901124187       -3.3888749389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27635 E=    -121.464595321288     steps=   91 RMS= 0.70914E-02 Markov E=    -122.033660833889     t=     1675.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27636 E=    -119.578516178142     steps=   84 RMS= 0.49881E-02 Markov E=    -122.033660833889     t=     1675.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27637 E=    -121.160304742240     steps=   66 RMS= 0.47985E-02 Markov E=    -122.033660833889     t=     1675.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27638 E=    -121.153293105298     steps=   51 RMS= 0.78196E-02 Markov E=    -122.033660833889     t=     1675.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27639 E=    -122.032107821346     steps=   68 RMS= 0.71888E-02 Markov E=    -122.033660833889     t=     1675.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27640 E=    -122.026653514234     steps=   60 RMS= 0.79833E-02 Markov E=    -122.032107821346     t=     1675.4
guidesymopt> initial guidesym value for identity orientation=    -20.10685488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74823414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21515621     iterations=     8 aa     -2.09343        -2.22922       -0.127536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34302013     iterations=    17 aa      2.36186        0.169818        0.883109    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74823414     iterations=    14 aa    -0.733235       -0.675613       -0.366877E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99995764     iterations=     8 aa     0.724474         1.15984         1.39638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52206617     iterations=    15 aa    -0.560314        -1.10401        -2.32248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21515621     iterations=     9 aa     -2.70937        -1.47855       -0.161281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03149982     iterations=    16 aa      2.01678        -1.28698       -0.904337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91975238     iterations=    13 aa     -1.13697        -2.55836        0.877429    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74823414     iterations=    11 aa     0.768964E-01     2.28215        0.867561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52206617     iterations=    11 aa     -2.19939        0.516145        0.580132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38242540     iterations=    11 aa    -0.216255        -2.39036        0.941277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50784934     iterations=    10 aa     -1.96702         1.18217        0.293605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52206617     iterations=    12 aa     -1.85408         1.19180        0.207765    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00793788     iterations=     7 aa      1.52130         2.07690        0.317465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21515621     iterations=    10 aa     0.357120        -3.00460        0.126622E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29800316     iterations=    14 aa      2.56388        0.237444        0.975183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30055829     iterations=     8 aa     0.594180        0.772219        0.568340E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02672083     iterations=    11 aa    -0.409576         1.35550        -2.55421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50784934     iterations=    13 aa      1.01607        0.334627         2.10868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02672083     iterations=    10 aa      1.95131        -1.10879       -0.779878    
guidesymopt> BEST orientation guidesym value     -20.74823414     for aa    -0.7332352184       -0.6756134370       -0.3668771759E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0266535     RMS=    0.7983294127E-02
guidesymcheck> mean and sd:         0.4343760125        0.3443612067 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.1374489685        2.1374489685       -3.3589386339
guidesymcheck> mean and sd:         0.4561037975        0.3133301064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27641 E=    -122.028445678060     steps=   77 RMS= 0.79475E-02 Markov E=    -122.026653514234     t=     1675.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27642 E=    -122.029407896555     steps=   76 RMS= 0.60574E-02 Markov E=    -122.028445678060     t=     1675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27643 E=    -122.028021644927     steps=   55 RMS= 0.72739E-02 Markov E=    -122.029407896555     t=     1675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27644 E=    -121.634740150827     steps=   55 RMS= 0.51810E-02 Markov E=    -122.028021644927     t=     1675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27645 E=    -120.864736175000     steps=   82 RMS= 0.72393E-02 Markov E=    -122.028021644927     t=     1675.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27646 E=    -121.489371074820     steps=   47 RMS= 0.62843E-02 Markov E=    -122.028021644927     t=     1675.6
guidesymopt> initial guidesym value for identity orientation=    -19.91531123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82530909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27624400     iterations=    13 aa      2.35321        0.222107        0.920986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21792709     iterations=    15 aa      2.77211        -1.29314         1.52254    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56131391     iterations=    17 aa     0.543808       -0.751926       -0.343482    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82530909     iterations=    11 aa      2.31960       -0.143454       -0.910555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00302269     iterations=     9 aa     0.678758         1.39151        0.561923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56131391     iterations=    20 aa     -1.38061        -2.74134         1.46138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21792709     iterations=     9 aa      2.21424        -1.77507         1.47636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96466211     iterations=     9 aa      2.40565        0.454614        -1.84760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56131391     iterations=    10 aa     0.106205       -0.993188        -1.30119    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82530909     iterations=    10 aa     0.687108         2.10993        0.554070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95842773     iterations=     8 aa     0.392448         1.95430       -0.875847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37590990     iterations=     7 aa    -0.602767         1.84461        -2.52888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56131391     iterations=    22 aa     -1.52133         1.61582       -0.617583E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37590990     iterations=     7 aa      1.59100        -1.38515        -1.41249    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82530909     iterations=    12 aa     -1.12215        0.430519        -2.04814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88434946     iterations=    15 aa     0.333764       -0.101411E-01   -0.380767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13696497     iterations=     7 aa    -0.219072        0.378933E-01     1.49685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99570682     iterations=     9 aa      2.17869         1.40827        -1.35005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56131391     iterations=    10 aa    -0.692624        -1.06478        -2.51165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00302269     iterations=     8 aa    -0.876193         1.70841         1.93231    
guidesymopt> BEST orientation guidesym value     -20.82530909     for aa     -1.122147140        0.4305192257        -2.048142100     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4893711     RMS=    0.6284308838E-02
guidesymcheck> mean and sd:         0.4246966871        0.3525997291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2797896635        2.2797896635       -3.3787249398
guidesymcheck> mean and sd:         0.4274646448        0.3041516985 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27647 E=    -121.489199802417     steps=  124 RMS= 0.60428E-02 Markov E=    -121.489371074820     t=     1675.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27648 E=    -119.513500630279     steps=   97 RMS= 0.70699E-02 Markov E=    -121.489199802417     t=     1675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27649 E=    -121.361209239293     steps=  122 RMS= 0.49026E-02 Markov E=    -121.489199802417     t=     1675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27650 E=    -121.489689164318     steps=   61 RMS= 0.55527E-02 Markov E=    -121.489199802417     t=     1675.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27651 E=    -121.489749214205     steps=   87 RMS= 0.60357E-02 Markov E=    -121.489689164318     t=     1675.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27652 E=    -120.468411203905     steps=   70 RMS= 0.67056E-02 Markov E=    -121.489749214205     t=     1676.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27653 E=    -121.579435877331     steps=  117 RMS= 0.72721E-02 Markov E=    -121.489749214205     t=     1676.0
guidesymopt> initial guidesym value for identity orientation=    -20.12344823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50504538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50504538     iterations=     6 aa    -0.142826        -1.09594        -1.76716    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50504538     iterations=    15 aa      1.05371        0.870744E-01     1.49436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22149431     iterations=    10 aa     -2.19708       -0.514978       -0.360351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33489047     iterations=     7 aa     -1.08255       -0.949238         2.32575    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50504538     iterations=    10 aa     -2.34056       -0.596348         1.03471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93554176     iterations=     9 aa    -0.750746         1.48193       -0.510038E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93554176     iterations=    21 aa     -1.39326        -1.29895        -2.02119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30395275     iterations=    12 aa     0.665311        -2.31037         1.01997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91770028     iterations=    10 aa     0.371418         1.86944       -0.456396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00148921     iterations=     8 aa     0.449580        -1.13739       -0.832188E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66635300     iterations=    16 aa      1.99990        0.899639       -0.421034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00256903     iterations=    11 aa     0.936189        0.961388       -0.639791    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66635300     iterations=    14 aa     -1.08816        0.884870        -2.61870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09994909     iterations=    15 aa     -1.02695        0.882854E-01    0.468910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34126608     iterations=    12 aa    -0.248453         2.38869        -1.14439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50504538     iterations=    29 aa     -2.01849        0.905350        0.348886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26197348     iterations=     8 aa    -0.478294        -1.40160         1.55427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72766068     iterations=    10 aa    -0.167027        -1.24685        0.561234E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09342664     iterations=    15 aa     -1.22469         2.33782       -0.319417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50504538     iterations=    13 aa     0.970725       -0.208226        0.960396    
guidesymopt> BEST orientation guidesym value     -20.66635300     for aa      1.999898764        0.8996388573       -0.4210335553     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5794359     RMS=    0.7272148582E-02
guidesymcheck> mean and sd:         0.4511674540        0.3821632754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.4344085603        2.4344085603       -3.3289494210
guidesymcheck> mean and sd:         0.4367884317        0.3656342963 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.5548265057        2.1844015704       -3.6372585165
      35        2.1377143650        2.1581715814       -3.3645026041
guidesymcheck> suggest replacing atom       35 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27654 E=     -120.0040354545 steps=   91 RMS= 0.66528E-02                               t=     1676.1
guidesymcheck> suggest replacing atom       12 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27655 E=     -121.5800363480 steps=   36 RMS= 0.44781E-02                               t=     1676.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27656 E=    -120.687302474379     steps=  104 RMS= 0.77676E-02 Markov E=    -121.579435877331     t=     1676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27657 E=    -121.579400920924     steps=   56 RMS= 0.61474E-02 Markov E=    -121.579435877331     t=     1676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27658 E=    -120.693547648913     steps=   61 RMS= 0.69001E-02 Markov E=    -121.579400920924     t=     1676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27659 E=    -120.458127283412     steps=  100 RMS= 0.78272E-02 Markov E=    -121.579400920924     t=     1676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27660 E=    -121.410273411264     steps=   87 RMS= 0.64242E-02 Markov E=    -121.579400920924     t=     1676.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27661 E=    -120.647504391230     steps=   84 RMS= 0.49870E-02 Markov E=    -121.579400920924     t=     1676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27662 E=    -119.555021282304     steps=   86 RMS= 0.79452E-02 Markov E=    -121.579400920924     t=     1676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27663 E=    -121.580055108912     steps=   59 RMS= 0.48537E-02 Markov E=    -121.579400920924     t=     1676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27664 E=    -119.128149020236     steps=  131 RMS= 0.67934E-02 Markov E=    -121.580055108912     t=     1676.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27665 E=    -120.980592283165     steps=   95 RMS= 0.68687E-02 Markov E=    -121.580055108912     t=     1676.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27666 E=    -121.579678297576     steps=   93 RMS= 0.71223E-02 Markov E=    -121.580055108912     t=     1676.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27667 E=    -120.075538613596     steps=  113 RMS= 0.71863E-02 Markov E=    -121.579678297576     t=     1676.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27668 E=    -118.206398261297     steps=  119 RMS= 0.67548E-02 Markov E=    -121.579678297576     t=     1676.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27669 E=    -121.118419294389     steps=   60 RMS= 0.73793E-02 Markov E=    -121.579678297576     t=     1676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27670 E=    -120.845003027055     steps=   90 RMS= 0.64783E-02 Markov E=    -121.579678297576     t=     1676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27671 E=    -120.036652374989     steps=  128 RMS= 0.57731E-02 Markov E=    -121.579678297576     t=     1677.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27672 E=    -121.107970900263     steps=  110 RMS= 0.78347E-02 Markov E=    -121.579678297576     t=     1677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27673 E=    -120.988907187323     steps=   71 RMS= 0.76973E-02 Markov E=    -121.579678297576     t=     1677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27674 E=    -121.488492119549     steps=   52 RMS= 0.79026E-02 Markov E=    -121.579678297576     t=     1677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27675 E=    -120.188474760106     steps=   98 RMS= 0.67984E-02 Markov E=    -121.579678297576     t=     1677.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27676 E=    -120.937787371607     steps=   84 RMS= 0.79722E-02 Markov E=    -121.579678297576     t=     1677.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27677 E=    -119.199843508442     steps=   80 RMS= 0.70675E-02 Markov E=    -121.579678297576     t=     1677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27678 E=    -121.579376173067     steps=   67 RMS= 0.70600E-02 Markov E=    -121.579678297576     t=     1677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27679 E=    -120.181182715974     steps=   65 RMS= 0.63345E-02 Markov E=    -121.579376173067     t=     1677.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27680 E=    -120.121510216358     steps=   81 RMS= 0.65839E-02 Markov E=    -121.579376173067     t=     1677.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27681 E=    -119.849863366557     steps=  118 RMS= 0.69294E-02 Markov E=    -121.579376173067     t=     1677.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27682 E=    -119.916096522898     steps=  100 RMS= 0.77642E-02 Markov E=    -121.579376173067     t=     1677.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27683 E=    -121.579943365513     steps=   84 RMS= 0.58291E-02 Markov E=    -121.579376173067     t=     1677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27684 E=    -121.489719463360     steps=   70 RMS= 0.57626E-02 Markov E=    -121.579943365513     t=     1677.6
guidesymopt> initial guidesym value for identity orientation=    -20.20605794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43351579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36074886     iterations=    12 aa     -1.67584        -2.22744        -1.09857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99401325     iterations=    10 aa     -1.06468         2.70335        0.771046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10683170     iterations=     9 aa     0.871739         2.07002        -1.06719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34943448     iterations=    12 aa     0.982178        0.659646         1.83298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36074886     iterations=    31 aa    -0.870314       -0.477852E-01     1.69381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18576578     iterations=    16 aa     0.688685       -0.183763        0.898206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32427337     iterations=    11 aa      1.74818        0.491420       -0.762971E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36930766     iterations=    10 aa      2.08295       -0.330097        0.547246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98795002     iterations=    10 aa     0.738973         1.90715         1.88097    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68594276     iterations=    14 aa    -0.829289       -0.543770       -0.364985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26872545     iterations=    13 aa      1.45961        -2.76998        0.965409E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68594276     iterations=    13 aa      1.09228         1.87724        0.304896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83697570     iterations=     7 aa    -0.335941        -1.58411       -0.875350    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68594276     iterations=     9 aa     -1.03127       -0.172508        -1.12119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36074886     iterations=     9 aa      2.43457         1.30637         1.07912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78773380     iterations=    10 aa     0.623621        -1.17591         1.12914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99401325     iterations=    10 aa     0.269040       -0.672085         2.55307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36074886     iterations=    18 aa     -3.11695       -0.928678        -1.18235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36074886     iterations=    13 aa     0.559599        0.853688        -2.45435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26872545     iterations=     7 aa    -0.120043E-01    0.758516E-01     2.19173    
guidesymopt> BEST orientation guidesym value     -20.68594276     for aa      1.092276356         1.877236231        0.3048960276     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4897195     RMS=    0.5762566024E-02
guidesymcheck> mean and sd:         0.4514039511        0.3449476078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0910805940        2.0910805940       -3.3464065825
guidesymcheck> mean and sd:         0.4374204662        0.3445171881 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0219564282        2.0230320391       -3.3789607325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27685 E=    -120.146154317431     steps=   81 RMS= 0.66911E-02 Markov E=    -121.489719463360     t=     1677.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27686 E=    -121.506555524549     steps=   67 RMS= 0.63875E-02 Markov E=    -121.489719463360     t=     1677.8
guidesymopt> initial guidesym value for identity orientation=    -20.16724778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23470390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34577331     iterations=    12 aa      3.45106       -0.335466E-01     1.41821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34241875     iterations=    20 aa     -2.52280        -1.66024        -1.23283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85486310     iterations=     9 aa     -1.78096       -0.558143        0.351036E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90203284     iterations=    14 aa     -1.82797        0.334008         1.38740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10358831     iterations=    10 aa      1.40572        -1.20327       -0.900797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34241875     iterations=     8 aa      2.53364        0.592595        0.938478    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34241875     iterations=     9 aa    -0.935917        -2.45090       -0.968961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34241875     iterations=    10 aa    -0.410380        0.673458       -0.365853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29614939     iterations=     8 aa    -0.363399        -2.37670        0.908514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92066073     iterations=    14 aa      2.11058        0.688633        0.744507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89263042     iterations=    11 aa     0.404407       -0.741202         2.82330    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35920319     iterations=     8 aa     -2.13827       -0.782636        0.867212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88091661     iterations=     5 aa     0.824013E-01   -0.890298       -0.408369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91797734     iterations=     7 aa     0.732431         2.72503       -0.593116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90203284     iterations=     9 aa    -0.410119         1.60705       -0.303468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59416935     iterations=    21 aa      2.33243       -0.564794        -1.09656    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59416935     iterations=    15 aa    -0.708892       -0.685314       -0.200445E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34577331     iterations=     8 aa    -0.126344         1.06494         1.46532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34241875     iterations=    16 aa     -3.15364       -0.876848        -1.20695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96087549     iterations=    13 aa     -2.36006         1.14221       -0.375105    
guidesymopt> BEST orientation guidesym value     -20.59416935     for aa      2.332432334       -0.5647943101        -1.096558473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5065555     RMS=    0.6387520998E-02
guidesymcheck> mean and sd:         0.4512454969        0.3567906791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.1913001129        2.1913001129       -3.2853034611
guidesymcheck> mean and sd:         0.4538947930        0.3679890550 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0413438844        2.0446508192       -3.4368774593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27687 E=    -121.337615953999     steps=   78 RMS= 0.77021E-02 Markov E=    -121.506555524549     t=     1677.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27688 E=    -121.415505258122     steps=   60 RMS= 0.74884E-02 Markov E=    -121.506555524549     t=     1677.9
guidesymopt> initial guidesym value for identity orientation=    -20.25303082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27351354    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34808114     iterations=     7 aa     0.918316        0.157425       -0.695545    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63929676     iterations=    11 aa     -1.16121         2.25661         1.30763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01811939     iterations=    13 aa     0.274429        0.888646         3.01203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27351354     iterations=    13 aa      2.59387         1.79802       -0.468251E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08453231     iterations=     9 aa     -1.01916         1.13922        -1.30529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45165589     iterations=    16 aa     -2.21136        0.399911        0.632672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39729447     iterations=    13 aa    -0.508442        0.592482       -0.378040E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45165589     iterations=     9 aa    -0.577773        -1.13474        -2.33381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81800949     iterations=     9 aa    -0.388849        -2.11918         1.45564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81800949     iterations=     9 aa     -1.66973         1.17251        -1.19645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82485490     iterations=    10 aa     0.389446       -0.429022         2.80878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47505316     iterations=    11 aa      1.07200        -1.12228        -2.97284    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63929676     iterations=    10 aa      2.00165        0.869356       -0.427148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88137337     iterations=    17 aa      1.79850       -0.322480         1.83647    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63929676     iterations=    21 aa      2.16279        0.504071       -0.628622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47505316     iterations=     7 aa     -2.14530       -0.703943       -0.626483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27351354     iterations=     9 aa      1.79819        -2.61200        0.237183E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32363521     iterations=    14 aa     -1.06293        0.398784        0.500452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34808114     iterations=    12 aa    -0.147235         1.12412         2.11794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94041377     iterations=     5 aa     0.639569E-01    -1.27602        0.336760    
guidesymopt> BEST orientation guidesym value     -20.63929676     for aa      2.162789887        0.5040708029       -0.6286215023     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4155053     RMS=    0.7488416634E-02
guidesymcheck> mean and sd:         0.4548526441        0.3389762287 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2178916202        2.2178916202       -3.3895611112
guidesymcheck> mean and sd:         0.4529034208        0.3490013176 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0370473329        2.0414965248       -3.3966052066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27689 E=    -121.112779928249     steps=   56 RMS= 0.79731E-02 Markov E=    -121.415505258122     t=     1677.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27690 E=    -121.473923257450     steps=   94 RMS= 0.61284E-02 Markov E=    -121.415505258122     t=     1678.0
guidesymopt> initial guidesym value for identity orientation=    -20.25501801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53264041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50516985     iterations=    15 aa    -0.293441        -2.21721        0.582928    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53264041     iterations=    21 aa     0.963544       -0.252423        0.818664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88703086     iterations=    14 aa     0.993585E-01     1.84595       -0.269749    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53264041     iterations=    10 aa     -2.17633        0.482538        0.543080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88703086     iterations=    14 aa     0.327945         1.83396       -0.440841    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56983921     iterations=    13 aa    -0.742791        -1.18796         1.20802    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65155913     iterations=    12 aa     0.316413        -1.13880         1.91393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50516985     iterations=    10 aa     -2.10224       -0.791786       -0.625516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81994941     iterations=     7 aa    -0.686897        0.570253         1.36196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09457086     iterations=     8 aa    -0.813403        -1.55513       -0.642744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50516985     iterations=    12 aa    -0.210851         1.06268         1.54706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26950933     iterations=    17 aa    -0.124368E-01     3.13069       -0.385377E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10164652     iterations=     7 aa     -1.32508       -0.992828        -2.26456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50516985     iterations=    13 aa     0.881553        0.463098       -0.800974    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65155913     iterations=    11 aa     0.224333        -1.13046         1.78229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50516985     iterations=    13 aa     -2.26912       -0.396386       -0.820966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84238635     iterations=    12 aa     -1.50912        -1.21068        -2.03892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50516985     iterations=    12 aa     -1.54883        -1.53323       -0.158648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32977893     iterations=    26 aa    -0.546870        0.561314        0.625121E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83680025     iterations=     8 aa      1.73969       -0.326108         1.58415    
guidesymopt> BEST orientation guidesym value     -20.65155913     for aa     0.2243327500        -1.130464593         1.782286759     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4739233     RMS=    0.6128385673E-02
guidesymcheck> mean and sd:         0.4306812337        0.2952681807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9483042198        1.9483042198       -3.4165874504
guidesymcheck> mean and sd:         0.4529466927        0.3136420474 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9637638223        2.0150155020       -3.4164889105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27691 E=    -120.407236918852     steps=   74 RMS= 0.78931E-02 Markov E=    -121.473923257450     t=     1678.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27692 E=    -120.801932366326     steps=  135 RMS= 0.77170E-02 Markov E=    -121.473923257450     t=     1678.1
guidesymopt> initial guidesym value for identity orientation=    -19.81265604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25201403    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85214185     iterations=     8 aa      1.21839         1.47498        -1.61224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35455889     iterations=    10 aa     -2.27570         1.15154        -1.39619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25989984     iterations=    15 aa    -0.831376        -2.49520        -1.10308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76130522     iterations=     8 aa    -0.846471        -1.20115        -1.85471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92463950     iterations=    11 aa     0.227602         1.42035       -0.146202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94048344     iterations=     9 aa      1.04357         1.41086       -0.980621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72908865     iterations=     9 aa    -0.623948       -0.536733        0.878719    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48195250     iterations=     9 aa     -1.88885        -1.92575         1.41202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45851699     iterations=    16 aa      1.57006        -1.34182        -1.37682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76477350     iterations=    13 aa      2.12229       -0.421769        0.180539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94048344     iterations=     8 aa     -1.01556         1.41294        0.907564    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48195250     iterations=     9 aa     0.783394       -0.570692        0.772246E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32923232     iterations=     9 aa     0.799502         2.12934        0.371051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35455889     iterations=     8 aa      1.21636       -0.679458        -2.42334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88776753     iterations=    10 aa    -0.986409         1.67780        0.783635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76477350     iterations=     9 aa      2.06340         1.05251        0.910599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92463950     iterations=     7 aa    -0.136716        -1.69927       -0.154533E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57427229     iterations=     9 aa     -1.18627        -1.69728         1.89256    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48195250     iterations=     8 aa     0.951646         1.03699         2.66746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32923232     iterations=    14 aa    -0.419602         2.38714        0.895714    
guidesymopt> BEST orientation guidesym value     -20.48195250     for aa     0.9516459679         1.036989494         2.667456187     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8019324     RMS=    0.7717002832E-02
guidesymcheck> mean and sd:         0.4590148210        0.3284349811 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4654149766        0.3385290458 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27693 E=    -118.488216728438     steps=   81 RMS= 0.67571E-02 Markov E=    -120.801932366326     t=     1678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27694 E=    -120.444511048627     steps=  136 RMS= 0.79680E-02 Markov E=    -120.801932366326     t=     1678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27695 E=    -120.595055052809     steps=   63 RMS= 0.77863E-02 Markov E=    -120.801932366326     t=     1678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27696 E=    -120.202737677734     steps=  121 RMS= 0.75759E-02 Markov E=    -120.801932366326     t=     1678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27697 E=    -119.379193552757     steps=   85 RMS= 0.67846E-02 Markov E=    -120.801932366326     t=     1678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27698 E=    -120.801916332919     steps=   86 RMS= 0.69180E-02 Markov E=    -120.801932366326     t=     1678.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27699 E=    -119.278647836005     steps=  140 RMS= 0.70551E-02 Markov E=    -120.801916332919     t=     1678.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27700 E=    -120.792764856710     steps=   54 RMS= 0.65197E-02 Markov E=    -120.801916332919     t=     1678.6
guidesymopt> initial guidesym value for identity orientation=    -19.79712904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35296576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22745311     iterations=     9 aa      1.98657         1.08550       -0.343227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97946741     iterations=    10 aa    -0.262310         1.82329        0.266574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94535536     iterations=    10 aa    -0.257409         1.77485       -0.442426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28754347     iterations=    25 aa     0.516442        0.837355        0.588606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78477149     iterations=     6 aa     -1.68828         1.79720         1.12553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95146704     iterations=    16 aa     0.373555         3.27726        0.217535    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39630495     iterations=    12 aa      1.76997        0.485508       -0.412106E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22745311     iterations=    29 aa    -0.796437       -0.448211       -0.570645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92823811     iterations=     9 aa     -2.45700        0.188692       -0.181335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71437265     iterations=    17 aa      1.83732       -0.583729E-01    -1.04959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35296576     iterations=    21 aa      1.85091         2.19715         1.61541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92823811     iterations=     9 aa     0.489327        0.565847         1.39209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35296576     iterations=    10 aa      2.32302        0.366350         1.13575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95146704     iterations=     7 aa     -1.05006        -2.81404       -0.251935    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58507263     iterations=    18 aa     -1.81421         1.23911        0.194394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94535536     iterations=     9 aa     0.216903        -1.36972       -0.491892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97946741     iterations=    14 aa      2.54745       -0.305233        -1.96109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22745311     iterations=    15 aa     -1.05812        0.484470        -2.28386    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90949274     iterations=     9 aa     0.953676       -0.317771         1.49843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05428447     iterations=     8 aa    -0.523684       -0.735184        0.915697    
guidesymopt> BEST orientation guidesym value     -20.58507263     for aa     -1.814208380         1.239110853        0.1943939252     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7927649     RMS=    0.6519654281E-02
guidesymcheck> mean and sd:         0.4434992823        0.3236609560 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4656574292        0.3532820887 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27701 E=    -120.505883580743     steps=  103 RMS= 0.73970E-02 Markov E=    -120.792764856710     t=     1678.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27702 E=    -120.019712202058     steps=   92 RMS= 0.62658E-02 Markov E=    -120.792764856710     t=     1678.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27703 E=    -120.662118190015     steps=  186 RMS= 0.78429E-02 Markov E=    -120.792764856710     t=     1678.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27704 E=    -120.806203261504     steps=  215 RMS= 0.70400E-02 Markov E=    -120.792764856710     t=     1679.0
guidesymopt> initial guidesym value for identity orientation=    -19.92144598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36932678    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52272031     iterations=    18 aa    -0.349597        -2.25870        0.789371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83391903     iterations=    18 aa      1.91755        0.465470        0.519458    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53951452     iterations=    16 aa      2.18962        0.737716         1.16665    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82255762     iterations=     8 aa     0.725134       -0.642902        0.713694E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07741905     iterations=    12 aa     -1.70675       -0.797866        0.363171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54779106     iterations=    12 aa     0.436181       -0.936878         2.20088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14501157     iterations=     9 aa     -1.40989         1.01057         2.55927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07741905     iterations=     8 aa      1.02876        0.831664        0.867413    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82255762     iterations=    17 aa    -0.105398        -1.09802        -1.64498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35279470     iterations=    11 aa     -2.73385       -0.958721        -1.43492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05074244     iterations=    10 aa     -2.72437        0.833101         1.46629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54779106     iterations=     9 aa     -1.64637         2.20874         1.17681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36932678     iterations=    14 aa      1.03724        -1.16745         2.68763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98303726     iterations=     9 aa     -2.25228        -2.08968        0.291907E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15262154     iterations=     8 aa    -0.669025        -1.18459       -0.727379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59029577     iterations=     8 aa     -1.21427       -0.457217        0.122386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52272031     iterations=    14 aa     0.805167        0.548913       -0.196957    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82255762     iterations=    11 aa    -0.695784         2.11568       -0.550506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86767780     iterations=    12 aa     -1.21850       -0.996502         1.30815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54779106     iterations=     8 aa    -0.512158       -0.641002        0.136130    
guidesymopt> BEST orientation guidesym value     -20.82255762     for aa    -0.1053975494        -1.098022177        -1.644975339     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8062033     RMS=    0.7039972035E-02
guidesymcheck> mean and sd:         0.4202328382        0.3220315330 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4002179820        0.2842183430 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27705 E=    -119.787716273949     steps=  145 RMS= 0.70332E-02 Markov E=    -120.806203261504     t=     1679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27706 E=    -120.217578889753     steps=   71 RMS= 0.63497E-02 Markov E=    -120.806203261504     t=     1679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27707 E=    -120.476059772970     steps=   56 RMS= 0.55015E-02 Markov E=    -120.806203261504     t=     1679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27708 E=    -119.372532094795     steps=   71 RMS= 0.69080E-02 Markov E=    -120.806203261504     t=     1679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27709 E=    -120.319296002265     steps=   89 RMS= 0.67858E-02 Markov E=    -120.806203261504     t=     1679.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27710 E=    -120.806615513921     steps=  113 RMS= 0.63322E-02 Markov E=    -120.806203261504     t=     1679.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27711 E=    -120.038021252723     steps=  124 RMS= 0.62995E-02 Markov E=    -120.806615513921     t=     1679.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27712 E=    -119.114861388817     steps=   73 RMS= 0.65414E-02 Markov E=    -120.806615513921     t=     1679.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27713 E=    -120.806242094390     steps=   61 RMS= 0.65907E-02 Markov E=    -120.806615513921     t=     1679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27714 E=    -120.254016430634     steps=   64 RMS= 0.76642E-02 Markov E=    -120.806242094390     t=     1679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27715 E=    -120.235492687215     steps=  126 RMS= 0.57084E-02 Markov E=    -120.806242094390     t=     1679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27716 E=    -119.888023227526     steps=   94 RMS= 0.59234E-02 Markov E=    -120.806242094390     t=     1679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27717 E=    -119.656018250294     steps=   60 RMS= 0.75490E-02 Markov E=    -120.806242094390     t=     1679.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27718 E=    -120.058605287878     steps=   95 RMS= 0.67536E-02 Markov E=    -120.806242094390     t=     1679.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27719 E=    -120.805836355942     steps=   80 RMS= 0.60830E-02 Markov E=    -120.806242094390     t=     1679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27720 E=    -119.732955237297     steps=   94 RMS= 0.63244E-02 Markov E=    -120.805836355942     t=     1679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27721 E=    -119.820801537605     steps=   81 RMS= 0.77883E-02 Markov E=    -120.805836355942     t=     1679.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27722 E=    -120.797539831153     steps=  133 RMS= 0.63555E-02 Markov E=    -120.805836355942     t=     1679.9
guidesymopt> initial guidesym value for identity orientation=    -19.94746597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42301310    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75540982     iterations=    22 aa     0.457182       -0.873714       -0.560101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33323949     iterations=     8 aa     -1.30572        0.464296        -1.14963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33420777     iterations=    16 aa      1.55415         2.77601         1.15824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42301310     iterations=    15 aa      1.40180        -1.58724       -0.341894E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50268278     iterations=    11 aa      1.40006         1.81504        0.105893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47536019     iterations=    15 aa     -2.23134       -0.244485       -0.791346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42301310     iterations=    16 aa     0.644924        -2.06009       -0.497881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47536019     iterations=     8 aa     -1.10151        -1.84080        0.269013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50268278     iterations=     8 aa      2.09056         1.00373       -0.374551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88242381     iterations=    14 aa    -0.394349        -1.59955        0.620147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17000699     iterations=    10 aa     -2.47686        0.211524        -1.39931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87719148     iterations=    13 aa     -1.23216         1.88809        -2.09654    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01053429     iterations=     8 aa     -1.95032        0.619819         2.08734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50268278     iterations=    14 aa     0.760458         2.20231        0.437230    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75540982     iterations=    25 aa     -1.71537       -0.753472        -3.30327    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75540982     iterations=    13 aa     -2.33199       -0.787938         1.16447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50268278     iterations=    10 aa    -0.338131       -0.800809        0.674356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37742798     iterations=    16 aa    -0.962731       -0.124247         1.57520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85926224     iterations=    13 aa    -0.956736        0.102013        -2.83292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47657750     iterations=    32 aa     0.450769        0.869238        0.710140    
guidesymopt> BEST orientation guidesym value     -20.75540982     for aa     -2.331993634       -0.7879384065         1.164467048     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7975398     RMS=    0.6355486649E-02
guidesymcheck> mean and sd:         0.4221579647        0.3178853360 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4249831342        0.3138462090 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27723 E=    -121.017172747318     steps=   93 RMS= 0.46501E-02 Markov E=    -120.797539831153     t=     1680.0
guidesymopt> initial guidesym value for identity orientation=    -19.80986559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15289529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76998736     iterations=    21 aa    -0.254799        0.588371         1.52835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70878967     iterations=     8 aa     -1.69590        0.370589        0.214922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15705786     iterations=    11 aa     0.622270       -0.983964         1.76316    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77928318     iterations=     9 aa     -2.05758         1.46940       -0.668446    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64174351     iterations=    11 aa     0.104107E-01   -0.975519         1.42347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08848697     iterations=     9 aa      1.21681         1.46093        0.902735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45318163     iterations=    16 aa    -0.843437        -1.11572        -2.49742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96417225     iterations=     9 aa      2.38578       -0.175685         2.26888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45318163     iterations=    21 aa    -0.854490        -1.11352        -2.50910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57538138     iterations=    10 aa    -0.839877        -2.06609        0.526872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97096204     iterations=    18 aa      1.41098         1.84593        -1.33054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32863949     iterations=    15 aa      2.25078       -0.620454        0.461691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81579476     iterations=     7 aa    -0.766074       -0.299062        -2.30504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82055477     iterations=    14 aa    -0.713838         1.14311        -1.48025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32863949     iterations=    11 aa    -0.963805       -0.288595         1.87998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77928318     iterations=    11 aa     0.683236        0.288198        0.496731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45318163     iterations=    15 aa     -1.48494         1.52906        0.818209E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97096204     iterations=     9 aa      1.78029         1.65720        -1.48424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57538138     iterations=    16 aa     -1.18178        -1.85435        0.326594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81579476     iterations=     8 aa    -0.333866       -0.583882        -1.01200    
guidesymopt> BEST orientation guidesym value     -20.64174351     for aa     0.1041073830E-01   -0.9755185619         1.423465339     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0171727     RMS=    0.4650135977E-02
guidesymcheck> mean and sd:         0.4626291358        0.3300121569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498074813        0.3126736481 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4409213541        2.0220499771       -3.1217172413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27724 E=    -120.172002328747     steps=  105 RMS= 0.68053E-02 Markov E=    -121.017172747318     t=     1680.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27725 E=    -119.786442458823     steps=   75 RMS= 0.76035E-02 Markov E=    -121.017172747318     t=     1680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27726 E=    -120.787066172216     steps=   90 RMS= 0.70187E-02 Markov E=    -121.017172747318     t=     1680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27727 E=    -121.015991093555     steps=   75 RMS= 0.61303E-02 Markov E=    -121.017172747318     t=     1680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27728 E=    -119.771854845771     steps=   84 RMS= 0.64479E-02 Markov E=    -121.015991093555     t=     1680.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27729 E=    -120.862230865291     steps=  146 RMS= 0.65617E-02 Markov E=    -121.015991093555     t=     1680.4
guidesymopt> initial guidesym value for identity orientation=    -20.44397230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46767939    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67279483     iterations=    12 aa     -1.03960       -0.237577         1.85683    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96523603     iterations=    13 aa     -1.20724         1.79149       -0.375785    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67279483     iterations=    10 aa      2.39217        0.120445        0.861968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86694149     iterations=     6 aa      1.52322        -1.38132        0.910601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56077013     iterations=    16 aa    -0.538191        -1.39989         1.61896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12015546     iterations=    11 aa     -2.02920        0.640981        0.985335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54533577     iterations=     9 aa    -0.976183         1.15870         2.24330    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96523603     iterations=     8 aa      1.10972        0.373238         1.76966    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96523603     iterations=    18 aa     0.568933       -0.848426       -0.592453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75884565     iterations=    14 aa     0.856172E-01   -0.901332         1.45634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56077013     iterations=     8 aa     -1.31871        0.160199       -0.607284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75884565     iterations=    12 aa     0.981978         2.11671        0.248321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67279483     iterations=    18 aa     -1.97338        -2.01329        -1.36969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30602441     iterations=     6 aa    -0.561590        -1.47444        -1.16024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75884565     iterations=    12 aa    -0.901617       -0.971480E-01    -1.46789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96470527     iterations=    10 aa      2.71110       -0.270115         1.12686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63996253     iterations=    11 aa     0.500164        0.870978        0.486594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76842999     iterations=    21 aa     -1.66114        -1.36898         1.93154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30602441     iterations=    10 aa      1.88075         1.10243        -1.93200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75884565     iterations=    11 aa    -0.926153       -0.262261E-01    -1.61423    
guidesymopt> BEST orientation guidesym value     -20.96523603     for aa     -1.207242880         1.791485855       -0.3757847181     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8622309     RMS=    0.6561654405E-02
guidesymcheck> mean and sd:         0.4145335075        0.2881150469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4282555701        1.4282555701       -3.5336137145
guidesymcheck> mean and sd:         0.4300560725        0.3362416065 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9895254093        2.6727365074       -3.9061219477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27730 E=    -119.929800339632     steps=   79 RMS= 0.66757E-02 Markov E=    -120.862230865291     t=     1680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27731 E=    -120.164196132728     steps=   78 RMS= 0.76238E-02 Markov E=    -120.862230865291     t=     1680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27732 E=    -119.708473286600     steps=   74 RMS= 0.74679E-02 Markov E=    -120.862230865291     t=     1680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27733 E=    -120.027439156340     steps=  109 RMS= 0.69062E-02 Markov E=    -120.862230865291     t=     1680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27734 E=    -120.573002136320     steps=   77 RMS= 0.62753E-02 Markov E=    -120.862230865291     t=     1680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27735 E=    -120.889930323257     steps=   92 RMS= 0.67655E-02 Markov E=    -120.862230865291     t=     1680.7
guidesymopt> initial guidesym value for identity orientation=    -20.44402047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44953117    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77117396     iterations=    11 aa     -2.40787         1.66534         1.52657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84497271     iterations=     7 aa     -1.60932        0.348984        0.260151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87665747     iterations=     7 aa     -1.41332       -0.257041        -1.88012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09402420     iterations=     8 aa     -1.82749       -0.695309E-01    -2.69529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77117396     iterations=    10 aa      2.11269        0.684206       -0.543384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63348516     iterations=    10 aa    -0.617989        -2.13219        0.592979    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77117396     iterations=    11 aa     0.807352         2.05167        0.456599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09577138     iterations=    14 aa      2.34265        -1.90193        0.439475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42628070     iterations=     7 aa      1.27202        0.117785        -1.50395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57761579     iterations=    14 aa      2.26539         1.56229         1.15930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00108697     iterations=    11 aa      1.35751        -1.04621         1.22435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63348516     iterations=     7 aa     -2.32009        0.216754       -0.946438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63348516     iterations=     8 aa     0.985699        0.272694       -0.909900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16790287     iterations=     9 aa      1.32106         2.50656       -0.736281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20292995     iterations=     6 aa     0.720214         1.21378         1.22408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45095212     iterations=    10 aa      2.33798       -0.630315        0.742836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63348516     iterations=    15 aa    -0.662226         1.13537         2.38294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57761579     iterations=     9 aa     -2.21370        -1.94475        -1.26195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63348516     iterations=    19 aa     0.569350        -1.99296        -3.41495    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77117396     iterations=    14 aa    -0.883506       -0.446269       -0.599176    
guidesymopt> BEST orientation guidesym value     -20.77117396     for aa     0.8073520069         2.051668669        0.4565994972     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8899303     RMS=    0.6765529210E-02
guidesymcheck> mean and sd:         0.4548918935        0.2902023451 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5061530058        1.5061530058       -3.1629867398
guidesymcheck> mean and sd:         0.4799922574        0.3685477173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0943134130        2.2252364649       -3.5293008881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27736 E=    -121.170139360837     steps=   60 RMS= 0.64271E-02 Markov E=    -120.889930323257     t=     1680.8
guidesymopt> initial guidesym value for identity orientation=    -20.37946076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89631285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39289221     iterations=     8 aa    -0.429690         3.09814       -0.474746E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44026758     iterations=    11 aa     -1.24967       -0.331230        0.331112E-03
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74283491     iterations=     9 aa    -0.868168         1.17823         2.51381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72611251     iterations=    18 aa    -0.335419         1.07415        -1.03995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30843735     iterations=    10 aa    -0.597022E-01    -1.20996       -0.882722    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90991816     iterations=    18 aa     0.815101       -0.558200        0.692173E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89631285     iterations=     8 aa    -0.165730       -0.918623        0.943549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27000744     iterations=     8 aa     -1.36972         1.00793        0.894196    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90991816     iterations=    16 aa     0.650921       -0.752730       -0.402696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44026758     iterations=    12 aa    -0.668571         1.64977        -2.34039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74283491     iterations=    25 aa    -0.451779E-01     1.16813         1.50873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89631285     iterations=    21 aa     0.191887E-01   -0.970072         1.30907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72611251     iterations=    22 aa      1.55697        -1.36911       -0.388393E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89631285     iterations=    17 aa    -0.108163         2.36367        0.759766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44026758     iterations=    20 aa     -1.14783       -0.617373        0.401467    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90991816     iterations=    10 aa    -0.164575        -1.17586        -1.93643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27000744     iterations=     7 aa     0.842668        -1.27695        0.374264    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89631285     iterations=     8 aa    -0.465618       -0.768956        0.263512    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90991816     iterations=     9 aa      1.03325        0.768358         2.28977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74283491     iterations=    13 aa      1.19500       -0.302006        -1.81711    
guidesymopt> BEST orientation guidesym value     -20.90991816     for aa    -0.1645751529        -1.175858480        -1.936432641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1701394     RMS=    0.6427104073E-02
guidesymcheck> mean and sd:         0.4401138729        0.3068476906 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4176278404        0.2628889487 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27737 E=    -119.635595723392     steps=   69 RMS= 0.55054E-02 Markov E=    -121.170139360837     t=     1680.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27738 E=    -120.645725328858     steps=   86 RMS= 0.71647E-02 Markov E=    -121.170139360837     t=     1680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27739 E=    -120.140466580167     steps=   88 RMS= 0.75200E-02 Markov E=    -121.170139360837     t=     1680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27740 E=    -119.730969756109     steps=   71 RMS= 0.52867E-02 Markov E=    -121.170139360837     t=     1681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27741 E=    -119.624098684971     steps=   97 RMS= 0.76076E-02 Markov E=    -121.170139360837     t=     1681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27742 E=    -120.820508403274     steps=  100 RMS= 0.57275E-02 Markov E=    -121.170139360837     t=     1681.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27743 E=    -121.130428238743     steps=   93 RMS= 0.72641E-02 Markov E=    -121.170139360837     t=     1681.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27744 E=    -121.152719335005     steps=   68 RMS= 0.45575E-02 Markov E=    -121.170139360837     t=     1681.2
guidesymopt> initial guidesym value for identity orientation=    -20.38901899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98119995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13120590     iterations=    10 aa      1.48627         1.76256       -0.927418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00352157     iterations=    15 aa    -0.639135         2.13159       -0.723591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17356485     iterations=     7 aa      1.31174       -0.786964         2.12988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17356485     iterations=     5 aa     -1.55329       -0.798925E-01    -2.19245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85315805     iterations=     8 aa     -1.18168       -0.631758         2.08190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53524400     iterations=    13 aa    -0.770250         1.05938         1.54221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13120590     iterations=     9 aa     0.969482       -0.586083         1.62505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98119995     iterations=    13 aa     0.263768       -0.957571         1.75491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71442239     iterations=    12 aa     -1.03467       -0.540643         2.34006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17349467     iterations=    13 aa     0.364032        -1.16919        0.552898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25359066     iterations=    12 aa    -0.450949        -1.48518       -0.259893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98119995     iterations=    11 aa    -0.886335       -0.235344        -1.18883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39901550     iterations=     9 aa      1.25287        -2.64801       -0.563205E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85315805     iterations=    15 aa      1.92141       -0.814461        0.353818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80119041     iterations=     9 aa     0.914264        0.526922       -0.458763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36686213     iterations=     7 aa     -1.35070       -0.887253        -2.43171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19154803     iterations=    10 aa     0.632638        0.193494        0.290414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98119995     iterations=    13 aa    -0.866920       -0.272819        -1.10467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85315805     iterations=    13 aa    -0.309622         1.09346        -1.08604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39901550     iterations=    24 aa     -2.84763         1.73876       -0.140800    
guidesymopt> BEST orientation guidesym value     -21.00352157     for aa    -0.6391354124         2.131585786       -0.7235911033     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1527193     RMS=    0.4557514051E-02
guidesymcheck> mean and sd:         0.4146565173        0.2713482452 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4408143112        0.3234533059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4550485257        2.3123903020       -3.8251469453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27745 E=    -120.677733551034     steps=   90 RMS= 0.67215E-02 Markov E=    -121.152719335005     t=     1681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27746 E=    -120.051798007529     steps=   71 RMS= 0.59549E-02 Markov E=    -121.152719335005     t=     1681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27747 E=    -119.987075692551     steps=  114 RMS= 0.77526E-02 Markov E=    -121.152719335005     t=     1681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27748 E=    -121.152105295350     steps=   71 RMS= 0.69176E-02 Markov E=    -121.152719335005     t=     1681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27749 E=    -120.510337884860     steps=   72 RMS= 0.77752E-02 Markov E=    -121.152105295350     t=     1681.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27750 E=    -121.055387183423     steps=   72 RMS= 0.59240E-02 Markov E=    -121.152105295350     t=     1681.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27751 E=    -120.475624925260     steps=   79 RMS= 0.78520E-02 Markov E=    -121.152105295350     t=     1681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27752 E=    -117.809858509454     steps=  142 RMS= 0.72924E-02 Markov E=    -121.152105295350     t=     1681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27753 E=    -120.900938313750     steps=  113 RMS= 0.64835E-02 Markov E=    -121.152105295350     t=     1681.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27754 E=    -120.738953685280     steps=   74 RMS= 0.76184E-02 Markov E=    -121.152105295350     t=     1681.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27755 E=    -121.149085916879     steps=   79 RMS= 0.72783E-02 Markov E=    -121.152105295350     t=     1681.8
guidesymopt> initial guidesym value for identity orientation=    -20.45738378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99187477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22547460     iterations=    23 aa     0.431884        -1.16404        0.686832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79571589     iterations=    19 aa     0.297680         1.14962        0.665225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50272662     iterations=    13 aa      1.69171        0.671664        0.149040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87610304     iterations=    17 aa    -0.299544        -2.29827        -1.16073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41507694     iterations=    15 aa     -1.26612        0.461742       -0.671213    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99187477     iterations=     7 aa     -1.40255         2.24623         1.07443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46930941     iterations=     8 aa     0.201495E-01   -0.258312E-01    -1.63483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78944063     iterations=    10 aa     0.856084        0.572111       -0.333773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50272662     iterations=    14 aa     0.163493         2.18801         1.60774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72663027     iterations=     7 aa      2.08481       -0.938932        0.413281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36231919     iterations=    12 aa     0.624910        -1.35975        0.108298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34206136     iterations=    14 aa     0.795206         1.19296         1.11545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87610304     iterations=    12 aa     -1.18084       -0.594869         2.04673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87610304     iterations=    17 aa      2.00936         1.51905         1.45065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28550301     iterations=     7 aa      1.27102         1.13959        -1.08214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72663027     iterations=    10 aa      2.09160       -0.926383        0.419740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89915822     iterations=     9 aa     -2.78302        0.742549E-01    0.894195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78944063     iterations=    12 aa     0.323402         1.01280        0.888875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78944063     iterations=    15 aa     0.168046         1.07989         1.16719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50272662     iterations=    15 aa    -0.189880E-01    -1.69910         2.09326    
guidesymopt> BEST orientation guidesym value     -20.99187477     for aa     -1.402554039         2.246229260         1.074433324     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1490859     RMS=    0.7278299353E-02
guidesymcheck> mean and sd:         0.4904457383        0.3758844574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6823791561        1.6823791561       -2.8194395975
guidesymcheck> mean and sd:         0.4866190553        0.3786045694 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27756 E=    -119.899834526749     steps=   81 RMS= 0.78332E-02 Markov E=    -121.149085916879     t=     1681.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27757 E=    -119.271588327548     steps=  168 RMS= 0.53847E-02 Markov E=    -121.149085916879     t=     1682.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27758 E=    -121.148056527794     steps=   84 RMS= 0.79348E-02 Markov E=    -121.149085916879     t=     1682.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27759 E=    -120.234728309472     steps=   81 RMS= 0.64725E-02 Markov E=    -121.148056527794     t=     1682.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27760 E=    -120.290751217966     steps=   80 RMS= 0.78458E-02 Markov E=    -121.148056527794     t=     1682.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27761 E=    -121.192980194502     steps=   55 RMS= 0.79465E-02 Markov E=    -121.148056527794     t=     1682.2
guidesymopt> initial guidesym value for identity orientation=    -20.40522970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90731304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27863211     iterations=    13 aa    -0.804864        -1.51171        0.270620    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94822217     iterations=     8 aa    -0.432692       -0.922901        0.663134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06164313     iterations=    12 aa     0.145627        -1.72697        -1.80599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03591404     iterations=    10 aa     0.341313         2.48323       -0.910398E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63953858     iterations=    24 aa      2.01275        -1.09728        0.328192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84142161     iterations=    12 aa     0.912433        -2.32499         1.21046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37172322     iterations=    10 aa     -1.80776        0.574530       -0.866645    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99713712     iterations=     7 aa     -1.87863        -1.86065         1.56762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03522875     iterations=     8 aa     0.229511         1.47538         2.79437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44328755     iterations=    19 aa     0.351617E-01   -0.330877E-01    0.364190E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84142161     iterations=    23 aa    -0.496968        -2.19158        0.640864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50734552     iterations=     9 aa     0.647597        -1.02813       -0.133049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84142161     iterations=     9 aa     0.304169        -2.35202        0.996451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38438251     iterations=     9 aa     0.151455        -2.03955        0.448080    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99713712     iterations=    18 aa     -1.91072        0.848972        0.373975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63953858     iterations=     9 aa    -0.281194        0.852802       -0.822824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27167568     iterations=     8 aa     0.113446         1.24033       -0.229821    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94822217     iterations=    17 aa      1.64290       -0.849145         3.21424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29704207     iterations=     8 aa      1.51846        -1.04052         1.66742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38438251     iterations=     7 aa     -1.33596        0.709067         2.34632    
guidesymopt> BEST orientation guidesym value     -20.99713712     for aa     -1.878633022        -1.860650996         1.567623510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1929802     RMS=    0.7946520933E-02
guidesymcheck> mean and sd:         0.4464799650        0.3963404434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.4186369147        2.4186369147       -3.4800560498
guidesymcheck> mean and sd:         0.4304479147        0.3202292204 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4075128404        1.8452601364       -3.6970325668
      63        1.4458036531        2.5134134284       -3.8737045146
guidesymcheck> suggest replacing atom       63 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27762 E=     -119.6481275569 steps=   64 RMS= 0.79223E-02                               t=     1682.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27763 E=     -119.6208805508 steps=   62 RMS= 0.78425E-02                               t=     1682.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27764 E=    -119.950792640348     steps=  151 RMS= 0.71638E-02 Markov E=    -121.192980194502     t=     1682.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27765 E=    -120.974463265321     steps=   57 RMS= 0.74711E-02 Markov E=    -121.192980194502     t=     1682.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27766 E=    -120.479035621914     steps=   86 RMS= 0.76595E-02 Markov E=    -121.192980194502     t=     1682.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27767 E=    -120.784477635266     steps=   87 RMS= 0.62488E-02 Markov E=    -121.192980194502     t=     1682.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27768 E=    -121.184508851753     steps=   78 RMS= 0.68500E-02 Markov E=    -121.192980194502     t=     1682.5
guidesymopt> initial guidesym value for identity orientation=    -20.30965294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78283177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30164627     iterations=    12 aa     0.605261       -0.718278E-01   -0.984019    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83156200     iterations=    25 aa      2.09785       -0.382632        0.618959    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45923506     iterations=    11 aa    -0.705430         1.46082        0.588291E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33957667     iterations=    15 aa     -2.48779        0.219672E-01    0.307651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77596540     iterations=    10 aa      2.01560       -0.712395        0.624576    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83156200     iterations=    21 aa    -0.540621        0.948187       -0.649401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45923506     iterations=     9 aa     -1.61752        0.679185         1.15023    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83156200     iterations=    18 aa    -0.520576        0.962535       -0.689632    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84920054     iterations=    13 aa     0.904069        0.421448       -0.644748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06192931     iterations=    13 aa    -0.140214         1.98297        -1.63147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31176535     iterations=    17 aa      1.11189         1.77552        -1.20485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38248818     iterations=     7 aa      1.19513         1.57558       -0.829279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83156200     iterations=    16 aa      1.36044        -1.57065       -0.201885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78283177     iterations=    10 aa    -0.947655         2.29474         1.27915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68975103     iterations=     9 aa      1.84784        -1.29190        0.168422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68975103     iterations=    10 aa     0.331961         1.04051        -2.04776    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84920054     iterations=    22 aa     -1.46955        0.884204         3.12788    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84920054     iterations=    12 aa     0.100143         1.04949         1.25767    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07341747     iterations=    14 aa     -2.12623        -1.31518         1.40283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45923506     iterations=    17 aa     -2.01576       -0.250855         1.85062    
guidesymopt> BEST orientation guidesym value     -21.07341747     for aa     -2.126225364        -1.315180445         1.402833076     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1845089     RMS=    0.6850033828E-02
guidesymcheck> mean and sd:         0.4459594152        0.4490253359 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.9180600586        2.9180600586       -3.4294052079
guidesymcheck> mean and sd:         0.4546631556        0.4019050016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9257800929        2.9037415971       -3.9880802641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27769 E=    -119.752014758431     steps=   94 RMS= 0.73269E-02 Markov E=    -121.184508851753     t=     1682.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27770 E=    -120.621106509170     steps=  101 RMS= 0.79565E-02 Markov E=    -121.184508851753     t=     1682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27771 E=    -120.058009276110     steps=  132 RMS= 0.74894E-02 Markov E=    -121.184508851753     t=     1682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27772 E=    -120.640809104404     steps=  125 RMS= 0.78341E-02 Markov E=    -121.184508851753     t=     1682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27773 E=    -121.186898543130     steps=   76 RMS= 0.51835E-02 Markov E=    -121.184508851753     t=     1682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27774 E=    -119.771382089153     steps=   83 RMS= 0.40857E-02 Markov E=    -121.186898543130     t=     1682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27775 E=    -120.404601696062     steps=   69 RMS= 0.70165E-02 Markov E=    -121.186898543130     t=     1683.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27776 E=    -120.383484006965     steps=  132 RMS= 0.67293E-02 Markov E=    -121.186898543130     t=     1683.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27777 E=    -119.403513611989     steps=   95 RMS= 0.78115E-02 Markov E=    -121.186898543130     t=     1683.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27778 E=    -120.128969483362     steps=   95 RMS= 0.58776E-02 Markov E=    -121.186898543130     t=     1683.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27779 E=    -121.045896874039     steps=  113 RMS= 0.46336E-02 Markov E=    -121.186898543130     t=     1683.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27780 E=    -120.131626608110     steps=  166 RMS= 0.76058E-02 Markov E=    -121.186898543130     t=     1683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27781 E=    -121.185499848456     steps=  139 RMS= 0.76709E-02 Markov E=    -121.186898543130     t=     1683.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27782 E=    -121.187102678893     steps=   65 RMS= 0.50839E-02 Markov E=    -121.185499848456     t=     1683.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27783 E=    -120.676221022379     steps=   94 RMS= 0.70557E-02 Markov E=    -121.187102678893     t=     1683.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27784 E=    -119.575568263193     steps=  107 RMS= 0.69520E-02 Markov E=    -121.187102678893     t=     1683.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27785 E=    -119.468669751163     steps=  111 RMS= 0.60467E-02 Markov E=    -121.187102678893     t=     1683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27786 E=    -120.996441150706     steps=   63 RMS= 0.74200E-02 Markov E=    -121.187102678893     t=     1683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27787 E=    -120.398237818984     steps=   83 RMS= 0.79285E-02 Markov E=    -121.187102678893     t=     1683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27788 E=    -119.175738498991     steps=  108 RMS= 0.59880E-02 Markov E=    -121.187102678893     t=     1683.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27789 E=    -121.175618228929     steps=  103 RMS= 0.56977E-02 Markov E=    -121.187102678893     t=     1683.8
guidesymopt> initial guidesym value for identity orientation=    -20.62721903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27161342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50841747     iterations=    10 aa      1.32229        0.385621        -1.68316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27161342     iterations=     9 aa      1.23001         2.19971        -1.43125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94100156     iterations=    11 aa      2.57577       -0.774362       -0.983474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80647106     iterations=    16 aa    -0.538303E-01    0.946265        -1.35113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19098296     iterations=     9 aa     -1.14072        -1.22394       -0.615425E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80647106     iterations=    11 aa     -1.00078       -0.203805         1.83423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54963345     iterations=    12 aa     0.206989         1.68638       -0.789123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80647106     iterations=    10 aa     -1.00145       -0.209511         1.84389    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27161342     iterations=    16 aa     -2.05895        0.570870        0.579526    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27161342     iterations=     8 aa     0.783673         2.27352        -1.28429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64463997     iterations=     7 aa      2.13115        -2.34160        0.363510E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36860482     iterations=    12 aa      1.45653        -1.81647        -1.09852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67199058     iterations=     7 aa    -0.685570        -1.24995         1.32960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80647106     iterations=    16 aa    -0.830978        0.331292        0.764941    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27161342     iterations=    12 aa     -2.18383        0.165142        0.802727    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27161342     iterations=    10 aa     -1.98294        0.745533        0.474537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32608166     iterations=    15 aa      1.97818       -0.316842         2.33825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64463997     iterations=    12 aa     0.914002E-01    -3.14370        0.528280E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27161342     iterations=    10 aa    -0.350312        -1.23154        -1.94586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34790297     iterations=    11 aa      1.07521       -0.675324         1.71607    
guidesymopt> BEST orientation guidesym value     -21.27161342     for aa     -2.183826945        0.1651415893        0.8027269955     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1756182     RMS=    0.5697731775E-02
guidesymcheck> mean and sd:         0.3793590703        0.2775161115 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.2772293664        1.2772293664       -3.5941749425
guidesymcheck> mean and sd:         0.3746457386        0.2851766196 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.3283617695        1.7121507671       -3.4496005243
      63        1.5788142247        2.6176321870       -4.0239422906
guidesymcheck> suggest replacing atom       63 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27790 E=     -119.9710812542 steps=   82 RMS= 0.75703E-02                               t=     1683.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27791 E=     -121.1758105432 steps=   95 RMS= 0.68244E-02                               t=     1684.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27792 E=    -120.234299452084     steps=   59 RMS= 0.72552E-02 Markov E=    -121.175618228929     t=     1684.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27793 E=    -119.842874202475     steps=  117 RMS= 0.64593E-02 Markov E=    -121.175618228929     t=     1684.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27794 E=    -119.170353560856     steps=   73 RMS= 0.71503E-02 Markov E=    -121.175618228929     t=     1684.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27795 E=    -121.224343671818     steps=  113 RMS= 0.74698E-02 Markov E=    -121.175618228929     t=     1684.2
guidesymopt> initial guidesym value for identity orientation=    -20.52661009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87124212    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87124212     iterations=     6 aa      1.14711        0.127934         1.57082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33487071     iterations=    20 aa     -2.33182        -1.30961       -0.486263    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87124212     iterations=     9 aa     0.789369       -0.653671        0.124387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77180711     iterations=     9 aa    -0.551416       -0.880507        0.529021    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78885147     iterations=     9 aa      2.27548        -1.83456        0.137239    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94787255     iterations=    24 aa    -0.357418         1.06499       -0.693108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87124212     iterations=    15 aa    -0.552364         2.11792       -0.649081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93182552     iterations=    22 aa    -0.118256       -0.789811         1.11904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47561386     iterations=    16 aa      1.00987         2.15614        0.778558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42779794     iterations=    13 aa     -2.38481        0.967576        -1.86900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28208475     iterations=    14 aa      1.80432         1.64330        -1.08462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78885147     iterations=    13 aa     0.640644E-01    0.249281        -1.46196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18347246     iterations=     9 aa     -1.41250        0.975015       -0.378642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61202372     iterations=    10 aa      1.77178        0.408374       -0.128410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34154993     iterations=     5 aa    -0.425284        -1.52236        -1.11286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36163425     iterations=    10 aa     -2.37789        0.645133         1.40107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90766763     iterations=    12 aa      2.14250         1.15097         1.36097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78885147     iterations=    11 aa     -3.20444        0.693576       -0.296864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78270520     iterations=    13 aa     -1.31700         1.84350       -0.259229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42779794     iterations=    16 aa     -2.11407       -0.385865        -1.34512    
guidesymopt> BEST orientation guidesym value     -20.94787255     for aa    -0.3574183652         1.064993890       -0.6931076058     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2243437     RMS=    0.7469752195E-02
guidesymcheck> mean and sd:         0.4453662828        0.3167686560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4467701228        1.4467701228       -3.0171450480
guidesymcheck> mean and sd:         0.4495502558        0.3232869803 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27796 E=    -119.212981852660     steps=  119 RMS= 0.56850E-02 Markov E=    -121.224343671818     t=     1684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27797 E=    -121.290371215357     steps=   89 RMS= 0.68525E-02 Markov E=    -121.224343671818     t=     1684.3
guidesymopt> initial guidesym value for identity orientation=    -20.41505625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91968762    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43467040     iterations=    10 aa      1.10392        -2.01828        -1.79039    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98350525     iterations=    11 aa    -0.909339        0.842596        -2.88459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23049747     iterations=     9 aa      2.33092        0.846431         2.38594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77777312     iterations=    12 aa    -0.287970        0.887608       -0.859415    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98350525     iterations=     8 aa      2.00220         1.22259       -0.273054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77777312     iterations=    10 aa    -0.399163        0.825959       -0.606423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41814208     iterations=     6 aa     -1.78343       -0.743084        -1.45918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25629657     iterations=     8 aa      1.72631       -0.385434        0.216643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43467040     iterations=    10 aa     -1.11943       -0.762661        0.474067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68268773     iterations=    10 aa    -0.242671         3.25857        0.167444    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98350525     iterations=    11 aa      2.13776         1.00334       -0.379862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16659371     iterations=    11 aa     0.562119       -0.219338        -1.55694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26754647     iterations=    11 aa      2.28926       -0.407350E-01    -2.00237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21793031     iterations=    12 aa    -0.301049E-01    0.849657       -0.270893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68268773     iterations=    12 aa     0.649024        -2.92424       -0.123813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21793031     iterations=    11 aa    -0.534714E-01    0.847535       -0.219077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33083973     iterations=     9 aa    -0.350176        -1.54446       -0.987204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33083973     iterations=     8 aa      1.28664         1.45814        -1.63153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13405575     iterations=     9 aa    -0.726932        -1.61355        0.540631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29094016     iterations=    11 aa      1.26172        0.268815       -0.289438    
guidesymopt> BEST orientation guidesym value     -20.98350525     for aa    -0.9093389974        0.8425962249        -2.884588035     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2903712     RMS=    0.6852530372E-02
guidesymcheck> mean and sd:         0.4707875211        0.3691898222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8124992171        1.8124992171       -3.6085902819
guidesymcheck> mean and sd:         0.4864897687        0.3890892834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7948669062        2.6621631363       -3.4734593456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27798 E=    -120.974908878707     steps=   80 RMS= 0.59772E-02 Markov E=    -121.290371215357     t=     1684.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27799 E=    -119.308334719907     steps=  150 RMS= 0.57605E-02 Markov E=    -121.290371215357     t=     1684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27800 E=    -121.291437456550     steps=   83 RMS= 0.78179E-02 Markov E=    -121.290371215357     t=     1684.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27801 E=    -121.292958300517     steps=   63 RMS= 0.49534E-02 Markov E=    -121.291437456550     t=     1684.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27802 E=    -119.770746681093     steps=  130 RMS= 0.65739E-02 Markov E=    -121.292958300517     t=     1684.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27803 E=    -121.292244196962     steps=   60 RMS= 0.61189E-02 Markov E=    -121.292958300517     t=     1684.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27804 E=    -120.332733203975     steps=   75 RMS= 0.71441E-02 Markov E=    -121.292244196962     t=     1684.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27805 E=    -119.020215169836     steps=   63 RMS= 0.54365E-02 Markov E=    -121.292244196962     t=     1684.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27806 E=    -121.154092765339     steps=   59 RMS= 0.61896E-02 Markov E=    -121.292244196962     t=     1684.8
guidesymopt> initial guidesym value for identity orientation=    -20.42306589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97420730    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55719444     iterations=     9 aa     0.449662E-02   -0.767615E-01     2.01689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74978175     iterations=    17 aa     0.960259        0.141512        -1.20335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29087937     iterations=    16 aa     0.640905         1.47180       -0.387025    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20743126     iterations=    11 aa      1.55733         1.61729       -0.357795E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09626561     iterations=     5 aa     0.837574         1.68029       -0.284091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97420730     iterations=    19 aa     0.662148       -0.819736       -0.177187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24527091     iterations=     9 aa     0.299270        0.974040       -0.267989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97420730     iterations=    12 aa     -1.78856        -2.16802         1.62330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85214391     iterations=    10 aa    -0.320633        -2.39597       -0.787436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29087937     iterations=    15 aa     -1.25003        -1.08668        -1.08103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97420730     iterations=     9 aa     0.246532        -1.07518       -0.995889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74978175     iterations=    13 aa     0.900155        0.281615       -0.914331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55719444     iterations=    10 aa     -3.03383        -1.02776        0.299291E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20743126     iterations=    16 aa    -0.432589       -0.796557        0.494989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85214391     iterations=    17 aa     0.677022        -2.20544       -0.369753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97420730     iterations=     8 aa     -1.65876         1.27752        0.166356    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20743126     iterations=    12 aa     -1.03107        0.693475        -2.54646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55719444     iterations=     7 aa    -0.590691E-01    -3.17844       -0.823216E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74978175     iterations=    12 aa     0.444787        -2.40358        0.975399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12854662     iterations=     9 aa     0.797049       -0.975572        0.500337    
guidesymopt> BEST orientation guidesym value     -21.20743126     for aa     -1.031066096        0.6934753273        -2.546455872     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1540928     RMS=    0.6189557163E-02
guidesymcheck> mean and sd:         0.4200229622        0.3976196634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2818597370        2.2818597370       -3.4513746084
guidesymcheck> mean and sd:         0.4000559877        0.3415724771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6234487371        2.1100476674       -3.8523158132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27807 E=    -121.154111285317     steps=   85 RMS= 0.67310E-02 Markov E=    -121.154092765339     t=     1684.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27808 E=    -120.888484312291     steps=  108 RMS= 0.64802E-02 Markov E=    -121.154111285317     t=     1685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27809 E=    -121.153389321841     steps=  114 RMS= 0.75379E-02 Markov E=    -121.154111285317     t=     1685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27810 E=    -120.492377010080     steps=   65 RMS= 0.51717E-02 Markov E=    -121.153389321841     t=     1685.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27811 E=    -119.798251044134     steps=  170 RMS= 0.70571E-02 Markov E=    -121.153389321841     t=     1685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27812 E=    -120.864717201668     steps=  170 RMS= 0.63237E-02 Markov E=    -121.153389321841     t=     1685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27813 E=    -118.985052812449     steps=   92 RMS= 0.73789E-02 Markov E=    -121.153389321841     t=     1685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27814 E=    -120.288956403248     steps=   85 RMS= 0.77835E-02 Markov E=    -121.153389321841     t=     1685.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27815 E=    -120.322453910416     steps=   79 RMS= 0.45062E-02 Markov E=    -121.153389321841     t=     1685.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27816 E=    -120.227444484725     steps=  113 RMS= 0.75310E-02 Markov E=    -121.153389321841     t=     1685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27817 E=    -120.071068653552     steps=   88 RMS= 0.64817E-02 Markov E=    -121.153389321841     t=     1685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27818 E=    -119.780644012340     steps=   94 RMS= 0.73845E-02 Markov E=    -121.153389321841     t=     1685.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27819 E=    -120.336657477263     steps=   95 RMS= 0.72854E-02 Markov E=    -121.153389321841     t=     1685.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27820 E=    -121.235578122519     steps=   67 RMS= 0.74219E-02 Markov E=    -121.153389321841     t=     1685.7
guidesymopt> initial guidesym value for identity orientation=    -20.77638430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87874948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60211132     iterations=    11 aa     -2.47673        0.798722        0.138437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55035884     iterations=    11 aa     -1.54663        0.261505         2.84580    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29205202     iterations=    13 aa     0.844041         2.15020        0.454002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42547584     iterations=     7 aa    -0.552331         1.81243        0.635529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52635968     iterations=    15 aa     -1.77049       -0.993458        -1.00254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51132347     iterations=    10 aa    -0.414179         1.63809        0.436572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04429582     iterations=    13 aa      1.08601       -0.250938        -1.87009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88735211     iterations=     7 aa    -0.523800        0.696349        0.492630E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87874948     iterations=     8 aa      3.04896        0.454613       -0.581109E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87052005     iterations=    17 aa    -0.193551         2.38673        -1.11652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51132347     iterations=     9 aa     0.112478        -1.46923        0.192501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58644610     iterations=    15 aa     -1.41795       -0.266908       -0.147214    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29205202     iterations=    16 aa    -0.553978       -0.677992        0.231272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87052005     iterations=    17 aa      3.42511         1.08730        -1.36181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04429582     iterations=    17 aa     0.311085        0.920735        0.828116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78964629     iterations=    11 aa     0.908477        0.694450       -0.585943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88735211     iterations=    20 aa      1.41523        -1.77608        0.572717E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29205202     iterations=     8 aa      1.88709         1.26975       -0.179441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62650271     iterations=    10 aa      1.40969       -0.234194         1.65842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67161948     iterations=    10 aa     -1.50534       -0.132767        0.964489E-01
guidesymopt> BEST orientation guidesym value     -21.29205202     for aa     0.8440408806         2.150204887        0.4540019423     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2355781     RMS=    0.7421875613E-02
guidesymcheck> mean and sd:         0.4330288666        0.3636211363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8123017334        1.8123017334       -3.1860886150
guidesymcheck> mean and sd:         0.4543410155        0.4105050482 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.6973335450        2.6194811525       -3.8096210741
      35        1.8788256977        2.5997256302       -3.5579474631
guidesymcheck> suggest replacing atom       35 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27821 E=     -120.4434872086 steps=   67 RMS= 0.79162E-02                               t=     1685.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27822 E=     -120.7197780122 steps=   67 RMS= 0.55253E-02                               t=     1685.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27823 E=    -119.885154595692     steps=   78 RMS= 0.79723E-02 Markov E=    -121.235578122519     t=     1685.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27824 E=    -121.236336308799     steps=   62 RMS= 0.55771E-02 Markov E=    -121.235578122519     t=     1685.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27825 E=    -121.084035233244     steps=  109 RMS= 0.74392E-02 Markov E=    -121.236336308799     t=     1685.9
guidesymopt> initial guidesym value for identity orientation=    -20.81952035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94784941    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99566411     iterations=    15 aa     0.951399         1.36395        -2.67667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69015627     iterations=     9 aa     -2.46921       -0.226401        0.537680    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27026031     iterations=    29 aa     0.660189         2.20081        0.552923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80829658     iterations=    15 aa      1.32096         2.34263        -1.29332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94784941     iterations=    10 aa      2.28695        -2.14998       -0.133456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58089626     iterations=     8 aa      1.58635        0.807366         1.03738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18133685     iterations=     9 aa      1.33904         2.17294        0.993361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67890162     iterations=    11 aa     -1.14006        -1.10183        -2.11598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94784941     iterations=    18 aa    -0.989805E-01    0.817482E-01    -3.01340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19545799     iterations=    10 aa     0.411615        0.893473        0.668075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66802082     iterations=     9 aa     0.545430        -1.26438        0.389955    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27026031     iterations=    14 aa      1.09616         1.97399        0.327171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86802671     iterations=    16 aa      1.00275       -0.173558        0.529916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19545799     iterations=     7 aa    -0.296821        -2.25968        0.734616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44338586     iterations=     9 aa     -1.52679        -2.29201        0.663843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19545799     iterations=    19 aa     0.639713        0.721641        0.128022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99566411     iterations=    20 aa      1.43746         1.26861        -2.99426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18133685     iterations=    12 aa    -0.449449        0.909309        -1.99461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99566411     iterations=    19 aa     0.453062        -2.11726       -0.923390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76326825     iterations=    13 aa    -0.225004        -2.36495       -0.735484    
guidesymopt> BEST orientation guidesym value     -21.27026031     for aa     0.6601894254         2.200807711        0.5529228057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0840352     RMS=    0.7439220051E-02
guidesymcheck> mean and sd:         0.4147743600        0.3249812383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9839887694        1.9839887694       -3.1718924661
guidesymcheck> mean and sd:         0.4348966333        0.3563437239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7534650243        2.4607263211       -3.5856405225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27826 E=    -120.291187431068     steps=   71 RMS= 0.77762E-02 Markov E=    -121.084035233244     t=     1686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27827 E=    -120.736374364890     steps=   88 RMS= 0.68176E-02 Markov E=    -121.084035233244     t=     1686.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27828 E=    -119.197401882835     steps=  109 RMS= 0.65121E-02 Markov E=    -121.084035233244     t=     1686.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27829 E=    -119.813844863385     steps=   77 RMS= 0.79610E-02 Markov E=    -121.084035233244     t=     1686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27830 E=    -119.202401958426     steps=  119 RMS= 0.72143E-02 Markov E=    -121.084035233244     t=     1686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27831 E=    -119.552580051863     steps=   78 RMS= 0.66915E-02 Markov E=    -121.084035233244     t=     1686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27832 E=    -119.428909385128     steps=   91 RMS= 0.64751E-02 Markov E=    -121.084035233244     t=     1686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27833 E=    -121.083627373625     steps=   59 RMS= 0.77417E-02 Markov E=    -121.084035233244     t=     1686.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27834 E=    -120.417675247079     steps=   75 RMS= 0.73753E-02 Markov E=    -121.083627373625     t=     1686.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27835 E=    -121.083590426531     steps=   76 RMS= 0.73456E-02 Markov E=    -121.083627373625     t=     1686.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27836 E=    -119.226423423729     steps=  111 RMS= 0.66016E-02 Markov E=    -121.083590426531     t=     1686.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27837 E=    -120.023591780361     steps=  155 RMS= 0.66505E-02 Markov E=    -121.083590426531     t=     1686.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27838 E=    -120.879016159294     steps=   78 RMS= 0.63759E-02 Markov E=    -121.083590426531     t=     1686.7
guidesymopt> initial guidesym value for identity orientation=    -20.96190078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13924655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03851243     iterations=    16 aa     -2.19844       -0.429448        0.768021    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36881865     iterations=    16 aa     0.982716         2.03724        0.396374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78123630     iterations=     8 aa     -1.06126         1.13457       -0.953289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11517281     iterations=    10 aa      1.82533         1.82657         1.65602    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78123630     iterations=    12 aa     -1.35927        0.599855       -0.308419    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36881865     iterations=    14 aa      2.33632        -1.01590        -1.14476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65069441     iterations=    11 aa     -2.49065        0.594958       -0.188364    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30868905     iterations=    13 aa     -2.18924         1.46178        -1.35770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90238137     iterations=    16 aa      1.08926       -0.710178        0.893202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65069441     iterations=     8 aa     -2.54829        0.948733E-01   -0.360437E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12102372     iterations=    27 aa     0.538081         1.37902        -2.32431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.30868905     iterations=     7 aa     0.482579        0.851491        0.491571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60895006     iterations=     7 aa     0.403418         1.84489        0.161189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96642010     iterations=    13 aa    -0.398160E-01    0.960798        -1.34088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78123630     iterations=    16 aa      1.63635        0.578262        0.846858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62609393     iterations=    10 aa      1.10969        0.860501       -0.736946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90238137     iterations=     9 aa    -0.247095        -1.31072        -1.13616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36881865     iterations=    14 aa      2.39280       -0.450219       -0.962187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78123630     iterations=     8 aa    -0.803221        -1.76248         2.08170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03851243     iterations=    28 aa      1.01038        0.646013         1.88820    
guidesymopt> BEST orientation guidesym value     -21.36881865     for aa      2.336318245        -1.015904061        -1.144759284     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8790162     RMS=    0.6375892278E-02
guidesymcheck> mean and sd:         0.4187060059        0.3247109385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9993267692        1.9993267692       -3.2491486781
guidesymcheck> mean and sd:         0.4384378929        0.3520337735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7528041309        2.4917548003       -3.5309479514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27839 E=    -120.786839552330     steps=   70 RMS= 0.67396E-02 Markov E=    -120.879016159294     t=     1686.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27840 E=    -120.879596097700     steps=  146 RMS= 0.43825E-02 Markov E=    -120.879016159294     t=     1686.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27841 E=    -120.905375221069     steps=   60 RMS= 0.76600E-02 Markov E=    -120.879596097700     t=     1686.9
guidesymopt> initial guidesym value for identity orientation=    -20.67094009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86030101    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20973040     iterations=    13 aa    -0.771315       -0.473237       -0.424801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64418659     iterations=     8 aa     -1.23226        -1.07958        -2.16594    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20973040     iterations=    14 aa     0.223158        -1.03331         1.85340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01779706     iterations=     6 aa     -1.18834       -0.802845         2.13482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07290819     iterations=    11 aa    -0.681647E-01     1.09976         1.54344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42333495     iterations=    10 aa     -1.26964         2.44093       -0.220891E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43957221     iterations=    10 aa    -0.829184        -1.38728       -0.815296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01779706     iterations=    15 aa      1.34618        -1.50855       -0.260439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56918782     iterations=     9 aa    -0.843771         2.68034        0.724637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81158379     iterations=    16 aa     0.985923         2.48249        -1.47905    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16471616     iterations=     7 aa      1.99644         1.24603        -1.10574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07290819     iterations=     8 aa      1.16027        -2.26064         1.29542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84585777     iterations=    20 aa     0.746235        0.856372        -2.96779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07290819     iterations=    22 aa    -0.584629        -2.14185        0.590291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75488924     iterations=    15 aa     0.978739        0.421667E-01     1.30340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07290819     iterations=     9 aa     0.707406        0.682807       -0.311665E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77455515     iterations=    12 aa      1.02902       -0.415591        0.451989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07290819     iterations=    12 aa      1.12332       -0.668336        -2.36580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47239757     iterations=    10 aa    -0.880025        -1.25595       -0.742251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75488924     iterations=    14 aa    -0.721781        -1.09895        -2.69505    
guidesymopt> BEST orientation guidesym value     -21.20973040     for aa    -0.7713153076       -0.4732372022       -0.4248012665     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9053752     RMS=    0.7659993186E-02
guidesymcheck> mean and sd:         0.4260176303        0.3371850510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5138941609        1.5138941609       -3.6313774674
guidesymcheck> mean and sd:         0.4112409649        0.3238457888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8087591001        2.1185565221       -3.1271590594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27842 E=    -120.985411252824     steps=   71 RMS= 0.65616E-02 Markov E=    -120.905375221069     t=     1686.9
guidesymopt> initial guidesym value for identity orientation=    -20.46061820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68261761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86762114     iterations=    39 aa     0.221586        -2.17181        -1.00699    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86762114     iterations=    11 aa     -1.12925        0.237433        0.776866    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97414743     iterations=    12 aa    -0.781813         1.14377         2.36302    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97414743     iterations=    18 aa    -0.786897        -1.98424        0.430754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86762114     iterations=     8 aa    -0.862128        0.717005       -0.898684E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74669817     iterations=    16 aa     0.785059       -0.663167       -0.378512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32125576     iterations=     8 aa      1.41275         1.36740       -0.565237    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27661856     iterations=    11 aa     0.316072        -1.03399         1.95927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41593810     iterations=    13 aa     -1.81698        0.973214E-01   -0.426376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97414743     iterations=     9 aa      1.09662        0.181909        -1.20580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62805351     iterations=    10 aa     0.126541       -0.203206E-02     3.09766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62805351     iterations=     7 aa     -2.29471        -2.22568        0.941525E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40553435     iterations=     7 aa    -0.173804        -1.88516         1.78847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59126872     iterations=    18 aa      2.26904         1.64630         1.01292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74669817     iterations=    12 aa     0.876462       -0.523989       -0.822575E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40553435     iterations=    14 aa      1.27566        -1.39067        -1.66717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72568671     iterations=    14 aa      1.37986       -0.785528        -2.16222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12225554     iterations=    11 aa     -1.43334        0.667433         1.16377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42260497     iterations=    10 aa      1.24366       -0.879002         1.18288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62805351     iterations=    12 aa     0.514425E-01   -0.704520E-01     1.25139    
guidesymopt> BEST orientation guidesym value     -21.27661856     for aa     0.3160723276        -1.033991505         1.959268807     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9854113     RMS=    0.6561620485E-02
guidesymcheck> mean and sd:         0.3990130135        0.3183455884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5255289339        1.5255289339       -3.6819439552
guidesymcheck> mean and sd:         0.4010843926        0.3399379416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8631546187        2.0655349884       -3.6089045252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27843 E=    -119.305337540167     steps=   73 RMS= 0.68297E-02 Markov E=    -120.985411252824     t=     1687.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27844 E=    -120.105515390135     steps=   91 RMS= 0.76339E-02 Markov E=    -120.985411252824     t=     1687.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27845 E=    -120.900407548128     steps=   65 RMS= 0.56632E-02 Markov E=    -120.985411252824     t=     1687.1
guidesymopt> initial guidesym value for identity orientation=    -20.50528158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88081400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99900644     iterations=     8 aa    -0.153347        -2.29997        0.754879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23669197     iterations=     7 aa     0.499785         2.70031         1.59567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41388816     iterations=    27 aa    -0.748654        -1.74590       -0.426868E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33890186     iterations=    18 aa     0.759989        -1.01649         2.57375    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33890186     iterations=    12 aa      1.21494         1.88639        0.222929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55966050     iterations=     8 aa     0.549447       -0.713003        -2.46104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88081400     iterations=    12 aa     0.397639E-01    -1.19203        -1.91511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99900644     iterations=    13 aa     0.617558        0.717859        0.923733E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33890186     iterations=    12 aa      2.26548        -1.39423        -1.26388    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33890186     iterations=    16 aa    -0.995585         2.35503         1.15121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64020665     iterations=    14 aa      2.33261        -2.12744       -0.125686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92075379     iterations=    11 aa     -1.05565        0.335400        0.559508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99900644     iterations=     8 aa     -2.21834       -0.499536       -0.646803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57815865     iterations=     8 aa    -0.482893        -2.61767       -0.867912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23669197     iterations=     6 aa     0.999861E-01    -2.51297        -1.41412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57815865     iterations=    13 aa      2.45986         1.05590        0.888458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88081400     iterations=    19 aa     0.328137        -1.04948        -1.43903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99900644     iterations=     8 aa      1.09613       -0.656127        -2.43391    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88081400     iterations=     9 aa     -1.92461        0.948534        0.211438E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40850900     iterations=    12 aa     -1.44071        0.288710        0.103006E-01
guidesymopt> BEST orientation guidesym value     -21.33890186     for aa      2.265482752        -1.394225080        -1.263880369     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9004075     RMS=    0.5663204679E-02
guidesymcheck> mean and sd:         0.3914334216        0.3342521430 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0904703252        2.0904703252       -3.6448770166
guidesymcheck> mean and sd:         0.4033465911        0.3357926115 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7916040258        2.4065911111       -3.6978929398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27846 E=    -120.128863895645     steps=  110 RMS= 0.77774E-02 Markov E=    -120.900407548128     t=     1687.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27847 E=    -120.497204910304     steps=   87 RMS= 0.71251E-02 Markov E=    -120.900407548128     t=     1687.3
guidesymopt> initial guidesym value for identity orientation=    -20.51164832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61193339    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12401975     iterations=    11 aa    -0.476158       -0.766368        0.398016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94194116     iterations=    19 aa    -0.347289         1.20652         2.10903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67582617     iterations=     8 aa     -1.98491        0.974151       -0.974594E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31866310     iterations=     8 aa    -0.282031        -1.97333         1.33396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94194116     iterations=    33 aa    -0.767549         1.20493         2.58450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67582617     iterations=    11 aa     0.771799       -0.525742       -0.278947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09806939     iterations=    12 aa      1.71485         1.04048        -2.10923    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12401975     iterations=    12 aa     0.540730         2.24515        0.563943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54585440     iterations=    19 aa     0.860485       -0.314311        0.835475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65684323     iterations=    15 aa     -1.19251       -0.533385         1.88927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94194116     iterations=    15 aa     -2.22400       -0.110881       -0.716000    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12401975     iterations=    22 aa     -1.00103        0.325061E-01    -1.54355    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23387166     iterations=    10 aa      1.51613       -0.303630       -0.614249    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12401975     iterations=    11 aa     -3.11618        0.943935         1.39090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30194987     iterations=    12 aa      1.71139        0.168632        0.462652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94194116     iterations=    15 aa     0.303646        -2.36598         1.11956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67582617     iterations=    17 aa     0.880125       -0.307645        0.206075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51032251     iterations=    17 aa     -1.20507        -1.00600         1.13854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22652008     iterations=    14 aa     -1.06522       -0.107832E-01    0.351810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61193339     iterations=    10 aa     0.628961        -3.05692       -0.104899    
guidesymopt> BEST orientation guidesym value     -21.12401975     for aa     -3.116176428        0.9439351617         1.390901946     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4972049     RMS=    0.7125087111E-02
guidesymcheck> mean and sd:         0.4137445496        0.3347187421 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9174890271        1.9174890271       -3.6696699945
guidesymcheck> mean and sd:         0.4358047998        0.3539873688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7444561043        2.2728870557       -3.3566346343
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27848 E=    -119.718911168472     steps=  125 RMS= 0.77849E-02 Markov E=    -120.497204910304     t=     1687.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27849 E=    -118.058738348814     steps=  137 RMS= 0.78599E-02 Markov E=    -120.497204910304     t=     1687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27850 E=    -120.459268527354     steps=   90 RMS= 0.69072E-02 Markov E=    -120.497204910304     t=     1687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27851 E=    -119.996116532879     steps=   64 RMS= 0.69103E-02 Markov E=    -120.497204910304     t=     1687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27852 E=    -119.863214618603     steps=   94 RMS= 0.71855E-02 Markov E=    -120.497204910304     t=     1687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27853 E=    -120.191751568318     steps=   72 RMS= 0.78750E-02 Markov E=    -120.497204910304     t=     1687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27854 E=    -120.618471217975     steps=  135 RMS= 0.61255E-02 Markov E=    -120.497204910304     t=     1687.7
guidesymopt> initial guidesym value for identity orientation=    -20.52238327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71596948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31665011     iterations=     7 aa     -1.59725         1.03252        -1.52467    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73297675     iterations=    17 aa     0.728728       -0.511218       -0.789306E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91208536     iterations=    14 aa    -0.335387        -1.04924        0.791651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84143997     iterations=    10 aa      2.13058       -0.718501        0.564829    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15990479     iterations=     8 aa    -0.567070       -0.692245        0.250112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84143997     iterations=    10 aa     -1.04330        -2.28351        -1.18910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70691603     iterations=    12 aa     0.989444         3.00179        0.163014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25666854     iterations=    13 aa      2.08644       -0.495744         2.19764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79057263     iterations=    10 aa    -0.636706        0.983533       -0.523492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70691603     iterations=    19 aa    -0.113557       -0.437902E-01     1.81529    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15990479     iterations=    12 aa     0.575374         2.24949        0.599344    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15990479     iterations=    12 aa      2.40045       -0.231641       -0.864025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58110776     iterations=    11 aa      1.87114         1.93154        -1.17637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59220112     iterations=    11 aa      1.09489        -1.52208        -1.44678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84143997     iterations=     8 aa    -0.188573        0.979769        -1.00572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70691603     iterations=     9 aa    -0.543084E-01    0.962274E-01    -1.03188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84143997     iterations=    11 aa     0.280831        -2.25789       -0.674577    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15990479     iterations=    10 aa    -0.553965       -0.703784        0.286440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85181763     iterations=    13 aa    -0.505042E-01    -2.26438        0.889690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64324137     iterations=     7 aa    -0.786448       -0.249857         1.83993    
guidesymopt> BEST orientation guidesym value     -21.15990479     for aa    -0.5539650294       -0.7037838011        0.2864397699     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6184712     RMS=    0.6125500914E-02
guidesymcheck> mean and sd:         0.4341034893        0.3280440856 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4187226181        0.3183143934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3992250328        1.6736538328       -4.0876239293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27855 E=    -119.969371286491     steps=  102 RMS= 0.69300E-02 Markov E=    -120.618471217975     t=     1687.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27856 E=    -119.681966289249     steps=   75 RMS= 0.64602E-02 Markov E=    -120.618471217975     t=     1687.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27857 E=    -120.468745748744     steps=  130 RMS= 0.73159E-02 Markov E=    -120.618471217975     t=     1687.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27858 E=    -119.997014712059     steps=   58 RMS= 0.78327E-02 Markov E=    -120.618471217975     t=     1688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27859 E=    -119.817324019912     steps=   78 RMS= 0.63582E-02 Markov E=    -120.618471217975     t=     1688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27860 E=    -120.376039214147     steps=   88 RMS= 0.38053E-02 Markov E=    -120.618471217975     t=     1688.1
guidesymopt> initial guidesym value for identity orientation=    -20.62442834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33088618    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71493055     iterations=    17 aa      1.81935        0.469583        -1.74932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99912743     iterations=    16 aa     0.393009E-01    -1.16069        -1.18174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95599503     iterations=    13 aa    -0.301346         1.27237         1.80351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83012863     iterations=     9 aa    -0.280650        -1.43940       -0.477760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48506446     iterations=    11 aa     -1.56168        0.117170        -1.99838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80906579     iterations=     8 aa    -0.588542         2.05075       -0.983112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95599503     iterations=    19 aa     -1.96950       -0.667088       -0.562525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80427269     iterations=     8 aa    -0.738124         1.89434        -2.01945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05234459     iterations=    12 aa      2.04036       -0.800754        0.496650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85934152     iterations=    21 aa     -3.08126         1.15818        0.547771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99912743     iterations=     8 aa     -2.29165       -0.506419         1.25749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77601168     iterations=    10 aa     -1.43193        0.440017       -0.343450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05234459     iterations=    18 aa     0.689481         1.12063        -2.35246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95599503     iterations=    18 aa     0.775512        0.793590        0.332712E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30848657     iterations=     8 aa     -1.40541        -2.44370       -0.201301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95599503     iterations=    15 aa     -2.19474        0.126072        -1.01052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42980974     iterations=     7 aa      1.71328        0.675428E-01   -0.645385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73323133     iterations=     8 aa    -0.250164E-01    -1.02462        -1.92126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05234459     iterations=     8 aa     0.548473        -2.14068       -0.588249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95599503     iterations=     7 aa      1.20426        -1.02352        -2.54054    
guidesymopt> BEST orientation guidesym value     -21.33088618     for aa      2.152455807        -1.559904894        -1.260835315     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3760392     RMS=    0.3805296880E-02
guidesymcheck> mean and sd:         0.4229914784        0.2954893837 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.3292174705        1.3292174705       -3.8990199512
guidesymcheck> mean and sd:         0.4408159154        0.3137322101 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27861 E=    -120.369033468642     steps=   65 RMS= 0.77086E-02 Markov E=    -120.376039214147     t=     1688.1
guidesymopt> initial guidesym value for identity orientation=    -20.67873002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82470884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71833933     iterations=    24 aa     -1.85935        -2.31299        0.690482    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03621127     iterations=    16 aa     0.969785       -0.506310        -2.34648    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06439555     iterations=    13 aa      1.13094         1.01164        -2.81684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97671392     iterations=    17 aa      1.94615         2.40223        0.209320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85726882     iterations=     8 aa     -2.03735        0.393220E-01    0.621468    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33912453     iterations=    13 aa     -1.01412        0.559844        -2.22587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90362384     iterations=     9 aa      2.67217        0.776964E-02   -0.552038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02766673     iterations=     9 aa     0.641482         2.17307        -1.17835    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33912453     iterations=     7 aa    -0.361559       -0.867408        0.859264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03621127     iterations=    14 aa    -0.722916E-02    0.926626         1.48254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97671392     iterations=    11 aa    -0.192945         3.18872        0.205894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62524489     iterations=    13 aa     -1.00670       -0.543065         1.00077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90362384     iterations=    11 aa    -0.656697        0.483077        -2.70393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81038520     iterations=    10 aa      1.61999        0.457113        0.532298    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33912453     iterations=    13 aa    -0.856059       -0.347579       -0.608468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92621825     iterations=     8 aa     -2.36124        -1.08790         1.19407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11628406     iterations=    12 aa    -0.841757        0.931032         2.27022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02766673     iterations=     8 aa      1.01723         2.12279        -1.33637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92621825     iterations=     7 aa     0.865800       -0.341383        0.812482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87820658     iterations=    14 aa     0.326579         1.67761       -0.424573    
guidesymopt> BEST orientation guidesym value     -21.33912453     for aa    -0.8560585210       -0.3475794169       -0.6084682465     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3690335     RMS=    0.7708600447E-02
guidesymcheck> mean and sd:         0.4375401614        0.3024348011 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197207839        0.2799908030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.2768768424        1.5810980045       -3.8283747841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27862 E=    -120.201095286358     steps=  124 RMS= 0.75360E-02 Markov E=    -120.369033468642     t=     1688.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27863 E=    -119.050483793726     steps=  130 RMS= 0.74647E-02 Markov E=    -120.369033468642     t=     1688.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27864 E=    -120.155646553233     steps=   91 RMS= 0.68559E-02 Markov E=    -120.369033468642     t=     1688.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27865 E=    -118.714599466702     steps=   80 RMS= 0.57733E-02 Markov E=    -120.369033468642     t=     1688.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27866 E=    -119.512821558312     steps=  103 RMS= 0.42371E-02 Markov E=    -120.369033468642     t=     1688.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27867 E=    -120.248389582077     steps=   82 RMS= 0.62881E-02 Markov E=    -120.369033468642     t=     1688.5
guidesymopt> initial guidesym value for identity orientation=    -20.52870804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96388968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57333142     iterations=     6 aa    -0.982509       -0.983632         1.44817    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13725343     iterations=    17 aa     0.519478         2.13990        -1.01601    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36865327     iterations=    11 aa     -1.05864        0.856845E-01    -1.41579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95249617     iterations=    19 aa     0.417801        -2.25888         1.18945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51655761     iterations=    10 aa      1.29182        -1.11361       -0.388300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89101447     iterations=    13 aa      1.86817        0.739599        -1.75518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95249617     iterations=     6 aa      1.43697        -2.12348         1.54567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70673738     iterations=    16 aa    -0.296072       -0.176500         1.69849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13725343     iterations=    11 aa     0.890866       -0.686516        0.555966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13725343     iterations=    22 aa     -1.12977         1.69069       -0.179761E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95128519     iterations=     8 aa     0.398392        -2.27378       -0.864401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66900703     iterations=    10 aa    -0.208700         2.08788        -1.93595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66900703     iterations=    19 aa     -1.63079        0.278225E-01    0.142890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89101447     iterations=    14 aa      1.30963        -1.03662         1.37881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70673738     iterations=     9 aa    -0.281742        0.115679       -0.140088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95249617     iterations=     9 aa     0.223162         1.14404         1.14432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95249617     iterations=    19 aa      1.09445        -1.22137        -2.69286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70673738     iterations=    13 aa    -0.778340E-01    0.357803        -2.05645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13725343     iterations=    14 aa    -0.531052        -1.19205        -1.79981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13725343     iterations=    19 aa     -2.32203       -0.479883         1.35160    
guidesymopt> BEST orientation guidesym value     -21.36865327     for aa     -1.058637581        0.8568449267E-01    -1.415794336     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2483896     RMS=    0.6288070595E-02
guidesymcheck> mean and sd:         0.4083826996        0.3504345605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2361334005        2.2361334005       -3.5246880743
guidesymcheck> mean and sd:         0.3815687260        0.2637637649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4089958853        1.5319306998       -3.8415193131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27868 E=    -120.229629021321     steps=  100 RMS= 0.51940E-02 Markov E=    -120.248389582077     t=     1688.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27869 E=    -119.239093953586     steps=   93 RMS= 0.75492E-02 Markov E=    -120.248389582077     t=     1688.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27870 E=    -118.981553842849     steps=  102 RMS= 0.57268E-02 Markov E=    -120.248389582077     t=     1688.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27871 E=    -119.769676203317     steps=   60 RMS= 0.79019E-02 Markov E=    -120.248389582077     t=     1688.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27872 E=    -119.494488416598     steps=   86 RMS= 0.75393E-02 Markov E=    -120.248389582077     t=     1688.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27873 E=    -120.124938042748     steps=   97 RMS= 0.59965E-02 Markov E=    -120.248389582077     t=     1688.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27874 E=    -119.407366024601     steps=   64 RMS= 0.52193E-02 Markov E=    -120.248389582077     t=     1688.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27875 E=    -119.419447216749     steps=  106 RMS= 0.75739E-02 Markov E=    -120.248389582077     t=     1689.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27876 E=    -118.695949328371     steps=  162 RMS= 0.70795E-02 Markov E=    -120.248389582077     t=     1689.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27877 E=    -119.897025059170     steps=   72 RMS= 0.58851E-02 Markov E=    -120.248389582077     t=     1689.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27878 E=    -119.353988791609     steps=   64 RMS= 0.71917E-02 Markov E=    -120.248389582077     t=     1689.2
guidesymopt> initial guidesym value for identity orientation=    -20.38622918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26515297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77823197     iterations=     7 aa      1.99159        -2.15177         1.24840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56911545     iterations=    10 aa    -0.922629         1.80674       -0.791068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71293188     iterations=    12 aa     -1.92041         1.83313        -1.53277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54749628     iterations=    15 aa     -1.58786        -1.53080       -0.261244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56911545     iterations=    12 aa      1.16656        0.890761         1.95407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16043380     iterations=     8 aa    -0.881592        0.907238        0.918936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54749628     iterations=    12 aa    -0.452025E-01    -2.26184        0.607538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85183691     iterations=    18 aa      1.42480         2.09139        0.201809    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26515297     iterations=    11 aa    -0.751591         2.30514         1.32605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89155313     iterations=    12 aa     -1.52536         1.30745        0.138032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77823197     iterations=    14 aa    -0.545126        -2.36631        0.630985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77823197     iterations=    10 aa    -0.449110E-01    -2.49772        0.809907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88764462     iterations=    15 aa      2.40920        0.903930         1.09836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88764462     iterations=    12 aa     0.508256         1.00623        -2.28680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54749628     iterations=    10 aa    -0.244902E-01     1.00243         1.09561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69360066     iterations=    13 aa    -0.194151       -0.592768E-02    -1.90574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42471216     iterations=    11 aa     -1.20876       -0.792175        0.697444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71293188     iterations=    11 aa     -2.14246       -0.338038       -0.684279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34289542     iterations=    10 aa     -1.23446         1.46013        -1.05677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67722683     iterations=    17 aa    -0.736969E-01    -1.18877        -1.01231    
guidesymopt> BEST orientation guidesym value     -21.26515297     for aa      2.083986659        -1.323885618        -1.384290154     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.3539888     RMS=    0.7191743144E-02
guidesymcheck> mean and sd:         0.4143636169        0.3514734743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6601789366        1.6601789366       -3.7635748604
guidesymcheck> mean and sd:         0.4208913542        0.4407458740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.8085435768        3.0836498827       -3.5946892142
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27879 E=    -119.235435170896     steps=   87 RMS= 0.65411E-02 Markov E=    -119.353988791609     t=     1689.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27880 E=    -119.743410600505     steps=   93 RMS= 0.76834E-02 Markov E=    -119.353988791609     t=     1689.3
guidesymopt> initial guidesym value for identity orientation=    -20.66962872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23451295    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.75676182     iterations=    11 aa     0.297465E-01     2.20078        0.987210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99540096     iterations=    20 aa     0.645418        -3.21679       -0.244967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99540096     iterations=     9 aa      2.90105        0.683014       -0.214717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15148091     iterations=    17 aa     0.858554       -0.239059         1.19792    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.75676182     iterations=    13 aa     -1.21514         2.17728         1.48980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.21332309     iterations=     7 aa      2.11883       -0.639542        0.540252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99540096     iterations=    12 aa    -0.890581E-01   -0.191371        0.303865    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.75676182     iterations=     7 aa    -0.250357        -1.13978         1.10145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99667367     iterations=    16 aa     0.628542        0.639045       -0.449138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75518689     iterations=    13 aa     -1.32437       -0.622483        0.372318    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.75676182     iterations=    11 aa      1.94507        0.722285       -0.473921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59838070     iterations=    16 aa     -1.73088         2.01590       -0.602087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75518689     iterations=    11 aa      1.68975       -0.371697       -0.637794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96313615     iterations=     7 aa     -1.27934         1.62010       -0.488131E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21332309     iterations=    21 aa      1.60254        -1.45115        0.376719E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34250956     iterations=     8 aa      2.42408        0.590007        0.206558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16526700     iterations=    14 aa     0.820809       -0.908838        -2.89851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21332309     iterations=    14 aa     0.317463E-01     1.09286        -1.51457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75902042     iterations=    11 aa     -2.27520        0.105344         1.93742    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.75676182     iterations=     8 aa     0.400048        -1.28724         1.99219    
guidesymopt> BEST orientation guidesym value     -21.75676182     for aa    -0.2503569069        -1.139777740         1.101447929     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7434106     RMS=    0.7683351823E-02
guidesymcheck> mean and sd:         0.3627418003        0.3358622151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5951943312        1.5951943312       -3.2393838095
guidesymcheck> mean and sd:         0.3701255723        0.3394096215 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4662129673        2.4866983133       -3.6307812435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27881 E=    -119.669490028022     steps=  161 RMS= 0.52040E-02 Markov E=    -119.743410600505     t=     1689.5
guidesymopt> initial guidesym value for identity orientation=    -20.61131047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52347501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77774944     iterations=    17 aa    -0.969019         2.36600        0.314410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53845517     iterations=    17 aa     0.947783         1.48630       -0.187985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.52347501     iterations=     7 aa      1.27408         1.63774        0.181889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97321887     iterations=    17 aa     -1.90066        -1.22516        0.121741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.32361973     iterations=     6 aa    -0.906286        0.191346         1.14475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49485527     iterations=    15 aa     0.941632        -1.28157       -0.766997    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.52347501     iterations=    12 aa      1.53644         1.38733       -0.332208E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77584575     iterations=    12 aa     -1.27398         1.08511        -1.25561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53845517     iterations=    11 aa    -0.292375         1.81825        0.857807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77774944     iterations=    12 aa     0.937542       -0.295549E-01     2.95316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49485527     iterations=     7 aa     -1.41933        -1.35434         1.78024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98732351     iterations=    12 aa      1.47506         1.97967        -1.57190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52845002     iterations=    13 aa    -0.576791         1.81639        -1.37265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51606103     iterations=    10 aa      1.27542        -1.20648         1.50076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.32361973     iterations=    11 aa     -1.02326       -0.561836         2.42901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.32361973     iterations=    10 aa    -0.442453        0.759518       -0.414320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23139457     iterations=    12 aa    -0.813288       -0.955674        -2.66450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47352629     iterations=     8 aa    -0.472433        -1.97682       -0.257527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61655679     iterations=     8 aa    -0.788738E-01   -0.397948        -1.98458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89471817     iterations=    11 aa     0.752813        0.651816        0.253740E-01
guidesymopt> BEST orientation guidesym value     -21.52347501     for aa      1.536439505         1.387329935       -0.3322083468E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6694900     RMS=    0.5203968405E-02
guidesymcheck> mean and sd:         0.3692891011        0.3096486949 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.4794695284        1.4794695284       -3.1743372097
      35        1.4988631059        1.4988631059       -3.3547513131
guidesymcheck> suggest replacing atom       35 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27882 E=     -118.4126441467 steps=   68 RMS= 0.60672E-02                               t=     1689.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27883 E=     -118.9423354883 steps=  107 RMS= 0.66224E-02                               t=     1689.6
guidesymcheck> mean and sd:         0.3535638501        0.2820682624 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4311972462        2.9300603521       -3.1496965128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27884 E=    -118.989256063979     steps=   91 RMS= 0.68215E-02 Markov E=    -119.669490028022     t=     1689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27885 E=    -118.439287028128     steps=  158 RMS= 0.79003E-02 Markov E=    -119.669490028022     t=     1689.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27886 E=    -119.669292190999     steps=   77 RMS= 0.60420E-02 Markov E=    -119.669490028022     t=     1689.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27887 E=    -119.489135079245     steps=  110 RMS= 0.66423E-02 Markov E=    -119.669292190999     t=     1689.8
guidesymopt> initial guidesym value for identity orientation=    -20.37316010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33572691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42256598     iterations=    23 aa    -0.556184        -1.29788        -1.15585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38440971     iterations=     8 aa     0.700366         1.39761        0.812922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11223867     iterations=    11 aa    -0.945601        0.186284         1.32189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65822536     iterations=    10 aa     0.662631        -2.39708         1.21012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96473430     iterations=    12 aa     0.408414       -0.787626       -0.486453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58918845     iterations=    13 aa      2.79862        -1.07643       -0.462232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54616617     iterations=     9 aa     0.560705         2.01530         2.36651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47109190     iterations=    10 aa    -0.706701        -1.72245         1.77985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54427323     iterations=    10 aa    -0.565532E-01     3.05360        0.121341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42256598     iterations=    23 aa     -1.23138        -1.03444        -1.89948    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33572691     iterations=    10 aa      1.93405        -1.75420        -1.54099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11223867     iterations=    11 aa    -0.134666        -2.36595       -0.745308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46581288     iterations=    14 aa     0.993129        -2.69289       -0.201976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47109190     iterations=     6 aa     0.815138        -1.74022        -1.68481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47109190     iterations=     6 aa    -0.993029        -1.43307         1.47707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11223867     iterations=    16 aa      2.14451         1.94188         1.37411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71332139     iterations=    13 aa      2.53680         1.11479        -1.69562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27352001     iterations=     9 aa      2.17180        0.558862        -1.73266    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33572691     iterations=     9 aa     -1.09282       -0.230434       -0.932740    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33572691     iterations=     8 aa      2.22849       -0.364078        -1.04027    
guidesymopt> BEST orientation guidesym value     -21.33572691     for aa     -1.092818061       -0.2304342201       -0.9327401578     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4891351     RMS=    0.6642334458E-02
guidesymcheck> mean and sd:         0.3818109772        0.3238852329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5905758941        1.5905758941       -3.1602707720
guidesymcheck> mean and sd:         0.3919091829        0.3483574625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9514312923        2.1296974123       -2.8525200532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27888 E=    -119.276946194408     steps=  107 RMS= 0.76868E-02 Markov E=    -119.489135079245     t=     1689.9
guidesymopt> initial guidesym value for identity orientation=    -20.59314596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97919605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88542595     iterations=    11 aa    -0.338013E-01    0.993368        -1.69249    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00272367     iterations=     7 aa      2.64362        -1.42696         1.28619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31328312     iterations=     8 aa      1.65346        0.632348         1.02786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89136550     iterations=     7 aa    -0.361983        0.633088       -0.414005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62675271     iterations=    23 aa      2.62147         1.18632       -0.178879    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00272367     iterations=    10 aa     0.506510        -2.43333        0.816441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33733074     iterations=    10 aa     0.165362        0.645362       -0.498276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93032957     iterations=    14 aa     -1.36070        0.379981        -2.39845    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01979125     iterations=    12 aa     0.276789         2.48261        -1.35586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65712333     iterations=    10 aa      2.37870        0.903772       -0.402168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83486524     iterations=    11 aa      1.02837        0.456394E-02     1.16342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97680800     iterations=    16 aa      2.07588        0.745285       -0.383230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74427660     iterations=    13 aa    -0.322521E-01    -2.26667        -2.30090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70783653     iterations=    11 aa     0.124673         1.30962       -0.226519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58988893     iterations=    11 aa    -0.941106        -1.18420         1.06078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86131960     iterations=     8 aa     0.579228        -2.59492         1.12109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33733074     iterations=    17 aa    -0.725572        0.358010         2.11343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88542595     iterations=    10 aa    -0.910779       -0.667583         2.31534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86131960     iterations=     9 aa     0.886734       -0.744795E-01    -1.16955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70783653     iterations=     9 aa    -0.788275         1.12880        0.967470    
guidesymopt> BEST orientation guidesym value     -21.01979125     for aa     0.2767892513         2.482608053        -1.355862483     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2769462     RMS=    0.7686766836E-02
guidesymcheck> mean and sd:         0.4943592796        0.4155872873 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.7556709616        1.7556709616       -2.8079397788
      64        1.8815249800        1.8815249800       -3.3874328265
guidesymcheck> suggest replacing atom       64 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27889 E=     -119.5865028432 steps=   76 RMS= 0.67690E-02                               t=     1690.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27890 E=     -118.5041102608 steps=   99 RMS= 0.76584E-02                               t=     1690.1
guidesymcheck> mean and sd:         0.4639984001        0.3454351002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5754957968        1.8362911232       -3.3252656259
guidesymcheck> new minimum improves the energy from     -119.2769462     to     -119.5865028    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27891 E=    -119.884645643987     steps=   87 RMS= 0.77512E-02 Markov E=    -119.586502843168     t=     1690.1
guidesymopt> initial guidesym value for identity orientation=    -20.19459350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53720930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51444374     iterations=    12 aa    -0.289153       -0.754181E-01   -0.634854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53221965     iterations=    12 aa     -1.19408        -1.38125         1.20890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26152171     iterations=    13 aa    -0.797468         2.71201       -0.864886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24126795     iterations=     8 aa      1.17474        -2.25937        -1.07013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49650996     iterations=     9 aa     0.168686        0.278762        0.479437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53221965     iterations=    10 aa      1.42356        0.423148        0.406723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42520404     iterations=    13 aa     0.355136         2.47219        0.485812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26152171     iterations=     7 aa     0.151075       -0.846855        -2.62705    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02545966     iterations=    12 aa     -2.46282        0.877963E-01   -0.952798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50202070     iterations=    22 aa    -0.231083       -0.865009        -1.35366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51444374     iterations=    16 aa    -0.126243       -0.283863         1.14616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45869606     iterations=     9 aa     0.838575        -1.38567        0.307751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54589726     iterations=    11 aa     0.812020       -0.175137         1.24329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24340285     iterations=     9 aa      1.28505        0.893828       -0.541487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51444374     iterations=    11 aa    -0.199677       -0.219961        0.513832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47957433     iterations=    10 aa      2.14550         2.09770        0.486277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51444374     iterations=    12 aa      2.71357        0.889301       -0.107888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29289605     iterations=    10 aa     0.187515        -2.45469        -1.35325    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02545966     iterations=    12 aa     0.149882        -2.36684        0.735821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35404064     iterations=     9 aa     0.841312        0.456758        -1.80890    
guidesymopt> BEST orientation guidesym value     -21.02545966     for aa     -2.462822722        0.8779628283E-01   -0.9527975330     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8846456     RMS=    0.7751229516E-02
guidesymcheck> mean and sd:         0.4070328436        0.2764295064 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4451961416        0.3329172339 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27892 E=    -119.166637345176     steps=  128 RMS= 0.74721E-02 Markov E=    -119.884645643987     t=     1690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27893 E=    -119.644425648468     steps=  151 RMS= 0.47638E-02 Markov E=    -119.884645643987     t=     1690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27894 E=    -118.900059784145     steps=   75 RMS= 0.74767E-02 Markov E=    -119.884645643987     t=     1690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27895 E=    -119.395271698661     steps=   80 RMS= 0.53886E-02 Markov E=    -119.884645643987     t=     1690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27896 E=    -119.490742653659     steps=  144 RMS= 0.73567E-02 Markov E=    -119.884645643987     t=     1690.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27897 E=    -119.504846571014     steps=   67 RMS= 0.79111E-02 Markov E=    -119.884645643987     t=     1690.6
guidesymopt> initial guidesym value for identity orientation=    -20.24909857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70410266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57036041     iterations=     7 aa     0.810344       -0.341618         1.35862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94899531     iterations=    25 aa    -0.639668        0.963720         2.25616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39684394     iterations=    10 aa     -1.20389         1.40420       -0.147475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39684394     iterations=    10 aa      1.40749       -0.815519E-02     1.27005    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94899531     iterations=     7 aa     0.887926        0.332161        -1.05103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33139170     iterations=    15 aa     0.333299       -0.670616        -1.93250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54922693     iterations=     7 aa    -0.196978        0.241255       -0.892305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46550563     iterations=     8 aa     -1.19354        0.872564        -1.32844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53966970     iterations=    13 aa     0.229964        0.733414       -0.409299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43447458     iterations=    14 aa     -1.11821         1.87034        0.848201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53552804     iterations=     7 aa      1.59974       -0.959392       -0.282626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39924611     iterations=    11 aa    -0.214063         1.81483        0.197018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82309912     iterations=     8 aa      1.98706         1.32910       -0.329703    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94899531     iterations=    18 aa      1.01092        0.696249E-01    -1.58107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39924611     iterations=     5 aa     -2.40845        0.220267         1.86986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66751138     iterations=    13 aa     0.185364        0.239022        0.199522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47734271     iterations=     8 aa     -1.68907        0.275706       -0.209953E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39924611     iterations=     8 aa     -1.04320       -0.998968        -1.31718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82309912     iterations=    13 aa     -2.65061         1.43007         1.21867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57316669     iterations=    10 aa     -1.10548        0.754251E-01    0.352839    
guidesymopt> BEST orientation guidesym value     -20.94899531     for aa    -0.6396683478        0.9637201889         2.256161493     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5048466     RMS=    0.7911085457E-02
guidesymcheck> mean and sd:         0.4512242742        0.3573509050 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.6011023315        1.6011023315       -3.0556049059
      58        1.8950508962        1.8950508962       -3.3514040438
guidesymcheck> suggest replacing atom       58 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27898 E=     -119.3151076129 steps=   74 RMS= 0.65333E-02                               t=     1690.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27899 E=     -119.5057404191 steps=   29 RMS= 0.71799E-02                               t=     1690.6
guidesymcheck> mean and sd:         0.4345975765        0.2992430005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27900 E=    -119.457973972236     steps=  100 RMS= 0.69674E-02 Markov E=    -119.504846571014     t=     1690.7
guidesymopt> initial guidesym value for identity orientation=    -20.33367314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94905194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59051918     iterations=    18 aa      1.53773       -0.689475         1.37294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66120414     iterations=    19 aa      1.10370        -1.07141        -1.30864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43568156     iterations=     6 aa     -1.91791        -2.34579       -0.122033    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01084680     iterations=    14 aa      2.10673       -0.127456        0.835153    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01084680     iterations=    23 aa     -1.27770       -0.331245         1.72033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78619348     iterations=    11 aa     -1.98373       -0.660600        0.803920    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01084680     iterations=    13 aa     -1.10436        0.370962        0.719007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71994055     iterations=    11 aa     -1.81342        0.261185        0.645284E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50709807     iterations=     8 aa    -0.133581        -1.74582         2.49554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83031362     iterations=    17 aa      1.05541       -0.389367E-01    -1.74146    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01084680     iterations=    17 aa      1.73214        -1.02745        0.247381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90116116     iterations=    14 aa     0.157895        -1.12771         1.60994    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01084680     iterations=    15 aa     -1.27986       -0.465561         1.87951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83670031     iterations=    10 aa     -2.65443         1.42339         1.16012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90116116     iterations=     8 aa     -1.04947         2.24345         1.26209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59051918     iterations=     8 aa     0.368736         1.64229       -0.752192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61637749     iterations=     8 aa    -0.497048        -2.66268       -0.717093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59051918     iterations=     8 aa    -0.429705        -1.51788       -0.871751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60433282     iterations=    11 aa     -1.85003        -2.32228        0.480008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84638905     iterations=    20 aa    -0.837908         1.08159         2.05617    
guidesymopt> BEST orientation guidesym value     -21.01084680     for aa      1.732141472        -1.027449671        0.2473805701     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4579740     RMS=    0.6967402480E-02
guidesymcheck> mean and sd:         0.4705817760        0.3841824705 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.6544661303        1.6544661303       -3.4598518991
      58        1.7395438066        1.7395438066       -3.2705583503
guidesymcheck> suggest replacing atom       58 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27901 E=     -118.7626808893 steps=   95 RMS= 0.71619E-02                               t=     1690.8
guidesymcheck> suggest replacing atom       43 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27902 E=     -118.9430822700 steps=   57 RMS= 0.79462E-02                               t=     1690.8
guidesymcheck> mean and sd:         0.4787441550        0.4050333405 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7008149826        2.0931354223       -3.5600086192
      29        1.7726559219        1.8660787526       -3.4209697872
guidesymcheck> suggest replacing atom       29 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27903 E=     -118.9558892237 steps=  105 RMS= 0.65752E-02                               t=     1690.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27904 E=     -118.8233078784 steps=   88 RMS= 0.72398E-02                               t=     1691.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27905 E=    -119.257204855333     steps=  181 RMS= 0.62701E-02 Markov E=    -119.457973972236     t=     1691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27906 E=    -119.470326936745     steps=  191 RMS= 0.79288E-02 Markov E=    -119.457973972236     t=     1691.2
guidesymopt> initial guidesym value for identity orientation=    -20.49777584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17673819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17673819     iterations=    10 aa      1.31759        -2.16730         1.20354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59502895     iterations=    12 aa      2.68260        0.342806        0.754153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02085212     iterations=    13 aa     -1.02305        0.196731        0.801428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79572461     iterations=     9 aa     -1.45862        0.437452       -0.276160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02085212     iterations=    16 aa    -0.566306        -2.39633        -1.25633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85783963     iterations=    14 aa     -2.27928        0.515345        0.295757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02085212     iterations=    16 aa    -0.741590        0.690316       -0.218931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78264469     iterations=    12 aa      2.65783        -1.48227       -0.350520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81461905     iterations=    17 aa    -0.220469         1.66425        -2.17840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02085212     iterations=    11 aa      2.16700         1.05829         1.17958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11408564     iterations=     9 aa     0.803420E-01    -1.08590         2.04224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11408564     iterations=    12 aa    -0.895287       -0.158603       -0.671121    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80630793     iterations=     9 aa    -0.812430        -1.49894        0.871173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04000750     iterations=     9 aa      2.52351       -0.914757       -0.982024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60996160     iterations=    11 aa    -0.380463       -0.317502E-01     1.09899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81060082     iterations=    24 aa      1.64186       -0.409446         2.03437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04000750     iterations=    15 aa      1.33517         1.98455        0.140735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57680896     iterations=     6 aa     0.149263       -0.413190        -2.71429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60996160     iterations=    18 aa    -0.283814        0.229836       -0.411592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93722889     iterations=    11 aa      1.88866         1.81697        -1.63483    
guidesymopt> BEST orientation guidesym value     -21.17673819     for aa      1.317591060        -2.167302144         1.203537680     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.4703269     RMS=    0.7928804784E-02
guidesymcheck> mean and sd:         0.4665666090        0.3858046669 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9049858817        1.9049858817       -3.1510763067
guidesymcheck> mean and sd:         0.4366318980        0.3533611145 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.5575030979        2.4590285667       -3.4576385836
      55        1.6598833543        2.0634546323       -3.2169685145
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27907 E=     -119.5798157534 steps=   74 RMS= 0.66726E-02                               t=     1691.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27908 E=     -119.9832592833 steps=  129 RMS= 0.42693E-02                               t=     1691.3
guidesymcheck> new minimum improves the energy from     -119.4703269     to     -119.9832593    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27909 E=    -119.995001393131     steps=   91 RMS= 0.75041E-02 Markov E=    -119.983259283274     t=     1691.4
guidesymopt> initial guidesym value for identity orientation=    -20.47341352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13073535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62779819     iterations=     7 aa      2.28606        0.832136         1.48846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81301543     iterations=    11 aa     -2.32501       -0.232358E-03    0.521842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80057452     iterations=    11 aa     0.558975       -0.814844         2.33027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81301543     iterations=    29 aa     0.902380       -0.333911E-01    0.868981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80961811     iterations=     9 aa      1.65131         2.48276         1.47044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59599316     iterations=     9 aa      2.00044         2.29611        0.617785E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80961811     iterations=     8 aa     0.628350         1.06692        -2.37630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58657892     iterations=     9 aa    -0.643045       -0.605178        0.438903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80961811     iterations=     9 aa    -0.259543        0.936768       -0.940512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80057452     iterations=    12 aa     0.127968         2.44817        0.545218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80961811     iterations=    13 aa      1.29570        -1.79498       -0.171075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80961811     iterations=     9 aa      2.33351       -0.104353        0.799174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34015945     iterations=     8 aa      2.57945       -0.825752        0.678281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58501817     iterations=    19 aa     -1.86579         1.31459        0.205546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43113196     iterations=    12 aa     -1.77260       -0.102126       -0.125900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71325193     iterations=     8 aa    -0.226284         1.72894       -0.319981E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13073535     iterations=    13 aa     0.689219        0.760414       -0.824630E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26952345     iterations=    13 aa     -2.04011        -2.56157       -0.737511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47725388     iterations=     8 aa    -0.217240         1.99235       -0.802856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47725388     iterations=     7 aa      1.21971       -0.388635        0.947576    
guidesymopt> BEST orientation guidesym value     -21.13073535     for aa      1.222739674       -0.7272211130        -2.495598890     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9950014     RMS=    0.7504094082E-02
guidesymcheck> mean and sd:         0.4012258081        0.2646288223 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.2548136302        1.2548136302       -2.7043622948
guidesymcheck> mean and sd:         0.4328701724        0.3279816557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6742701066        2.9290837368       -2.7043622948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27910 E=    -118.840242357926     steps=  105 RMS= 0.70576E-02 Markov E=    -119.995001393131     t=     1691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27911 E=    -119.642033193819     steps=  100 RMS= 0.61581E-02 Markov E=    -119.995001393131     t=     1691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27912 E=    -119.851791694759     steps=  113 RMS= 0.77495E-02 Markov E=    -119.995001393131     t=     1691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27913 E=    -119.871330307288     steps=   98 RMS= 0.56340E-02 Markov E=    -119.995001393131     t=     1691.6
guidesymopt> initial guidesym value for identity orientation=    -20.42244976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19919736    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19919736     iterations=    13 aa     0.340156        -2.25556        0.981133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62453263     iterations=     7 aa     0.897166       -0.665884         1.05289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96957775     iterations=    12 aa    -0.294089        -1.18489        -2.40823    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19919736     iterations=    11 aa    -0.208875         1.15184         1.59653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81386319     iterations=    14 aa     -1.69588        0.189892        -2.11735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02751016     iterations=    13 aa     0.465191       -0.849833       -0.575432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62453263     iterations=    10 aa      1.08480       -0.459025         1.47444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56821389     iterations=    16 aa     -1.23506        -1.55094         1.67385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66581177     iterations=     8 aa      2.17073        -1.18590       -0.959177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71486248     iterations=    13 aa     -2.73218         1.50173        0.600134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96196811     iterations=    11 aa    -0.327268        0.904295       -0.940426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99540702     iterations=    11 aa     -1.33670         2.25925        -1.38924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74258843     iterations=     8 aa    -0.932083        0.920984       -0.197904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79501333     iterations=    15 aa     0.237743       -0.799690         1.72886    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77178633     iterations=    11 aa     0.185975        0.430941        0.683775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59109002     iterations=    18 aa    -0.416898        -2.52135       -0.568343    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19919736     iterations=    10 aa     0.311813        -2.25453        0.968509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57556107     iterations=    15 aa      2.75353         1.72204       -0.210302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66581177     iterations=    13 aa    -0.534403         2.60229         1.20771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96196811     iterations=     8 aa    -0.538936        0.759813       -0.442109    
guidesymopt> BEST orientation guidesym value     -21.19919736     for aa     0.3118129237        -2.254529149        0.9685089080     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8713303     RMS=    0.5633981151E-02
guidesymcheck> mean and sd:         0.4588801255        0.4011992100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.8722380612        1.8722380612       -3.2253694469
      35        1.9449358427        1.9449358427       -3.0308967342
guidesymcheck> suggest replacing atom       35 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27914 E=     -118.7680553766 steps=  115 RMS= 0.77929E-02                               t=     1691.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27915 E=     -119.8774093458 steps=   87 RMS= 0.70690E-02                               t=     1691.8
guidesymcheck> mean and sd:         0.4136874000        0.3187604778 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.4585887168        1.8455533377       -3.3350782784
      21        1.8703029823        2.2340077764       -3.6831463094
guidesymcheck> suggest replacing atom       21 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27916 E=     -119.5635778049 steps=   91 RMS= 0.76958E-02                               t=     1691.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27917 E=     -119.8716683109 steps=   75 RMS= 0.74036E-02                               t=     1691.9
guidesymcheck> new minimum improves the energy from     -119.8713303     to     -119.8774093    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27918 E=    -119.156445098982     steps=  125 RMS= 0.77891E-02 Markov E=    -119.877409345777     t=     1691.9
guidesymopt> initial guidesym value for identity orientation=    -20.37593246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21464789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39670704     iterations=    15 aa     0.244971         3.10525        0.942545E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78106205     iterations=    12 aa      1.85672         1.67072       -0.166844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64477542     iterations=    12 aa     -2.05585        0.232793         1.85966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40613337     iterations=    11 aa     0.643058         2.03214         1.60942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40613337     iterations=     9 aa     0.896061         1.83586         1.43547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78106205     iterations=    10 aa    -0.278391       -0.593855        0.386984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56029714     iterations=    13 aa     -1.51541        0.908561       -0.890879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28378380     iterations=     9 aa     -3.03563       -0.934787E-01   -0.846552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64045704     iterations=    12 aa    -0.434881        0.332985         3.04017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64477542     iterations=     7 aa     0.104751        -1.49765       -0.133552    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21464789     iterations=     9 aa     -1.76576        -2.13768        -1.36807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64719336     iterations=     8 aa    -0.429549        -1.71813         1.40282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98845712     iterations=     6 aa    -0.119712        -2.16907        0.717325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56029714     iterations=    16 aa      1.26128       -0.915463        -1.10984    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21464789     iterations=    15 aa     0.482845         1.08050        -2.26833    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21464789     iterations=    16 aa    -0.641806        0.656858       -0.935366E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45754570     iterations=    16 aa      1.55977        -1.50228        -1.74071    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21464789     iterations=    20 aa      2.34665        0.889015         1.11011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64477542     iterations=    15 aa      1.40688         1.24482        -1.47167    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56521206     iterations=     8 aa     -2.02213         2.06210       -0.157227    
guidesymopt> BEST orientation guidesym value     -21.21464789     for aa     -1.765761464        -2.137675041        -1.368070739     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8774093     RMS=    0.7789070104E-02
guidesymcheck> mean and sd:         0.4580025352        0.4016164508 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8591948028        1.8591948028       -3.2774898652
guidesymcheck> mean and sd:         0.4169759287        0.3316493312 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4926376806        2.9074372279       -3.8265032723
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27919 E=    -118.094230526238     steps=  105 RMS= 0.77416E-02 Markov E=    -119.877409345777     t=     1692.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27920 E=    -118.733860913525     steps=   96 RMS= 0.68376E-02 Markov E=    -119.877409345777     t=     1692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27921 E=    -119.782681622855     steps=   95 RMS= 0.73843E-02 Markov E=    -119.877409345777     t=     1692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27922 E=    -118.959972878628     steps=  159 RMS= 0.78722E-02 Markov E=    -119.877409345777     t=     1692.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27923 E=    -119.773704015706     steps=  119 RMS= 0.77144E-02 Markov E=    -119.877409345777     t=     1692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27924 E=    -119.676151573623     steps=  120 RMS= 0.55046E-02 Markov E=    -119.877409345777     t=     1692.4
guidesymopt> initial guidesym value for identity orientation=    -20.25872589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99550840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84290945     iterations=    13 aa    -0.247249       -0.620491        0.652260    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03706553     iterations=    16 aa    -0.375524E-01     1.04002        -1.12592    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03706553     iterations=    14 aa      2.38133        0.137289         1.05496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71528044     iterations=    22 aa     -1.92392        0.669712        -1.26843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95261102     iterations=    18 aa     0.435062       -0.790152        -1.13903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82450811     iterations=    17 aa     0.398893        -1.96101       -0.916358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71528044     iterations=     8 aa     -1.88892        0.905741        -1.40356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95261102     iterations=    16 aa    -0.204159        -1.10489        -2.38811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95261102     iterations=    12 aa     0.856250       -0.117542        0.605387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66580139     iterations=     8 aa      2.01413        0.732074        -1.92279    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23974174     iterations=     8 aa    -0.260458        0.455742       -0.435344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95261102     iterations=     8 aa     0.710605       -0.470479       -0.236182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59357869     iterations=    15 aa    -0.128962        0.400837         1.80630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95261102     iterations=    14 aa     0.794023         2.62711        -1.22530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59357869     iterations=     9 aa    -0.118418        0.400774         1.75910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42093179     iterations=    12 aa     -1.65875        0.960886E-01   -0.150846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42856641     iterations=    18 aa      1.63239       -0.840529       -0.544542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57299895     iterations=     8 aa     -1.26399        -1.03940        0.545439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23974174     iterations=     7 aa      2.74281        0.610264        0.648425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84290945     iterations=    13 aa      2.43198        0.753796       -0.454446    
guidesymopt> BEST orientation guidesym value     -21.03706553     for aa      2.381329259        0.1372885406         1.054960703     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6761516     RMS=    0.5504569848E-02
guidesymcheck> mean and sd:         0.4533120665        0.2819955301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4596658248        0.3124607248 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5115337815        2.4227938660       -3.4982726280
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27925 E=    -119.576181346819     steps=   71 RMS= 0.74116E-02 Markov E=    -119.676151573623     t=     1692.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27926 E=    -119.117412173470     steps=  173 RMS= 0.76126E-02 Markov E=    -119.676151573623     t=     1692.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27927 E=    -118.360032237908     steps=  168 RMS= 0.65967E-02 Markov E=    -119.676151573623     t=     1692.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27928 E=    -119.737780552213     steps=   97 RMS= 0.76346E-02 Markov E=    -119.676151573623     t=     1692.7
guidesymopt> initial guidesym value for identity orientation=    -20.44852168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69760737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54842732     iterations=     6 aa     -1.72794       -0.290193E-01     2.36795    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25680672     iterations=     9 aa    -0.712168        0.654194        0.282870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39013723     iterations=    10 aa      1.25566        -2.36751       -0.366636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69760737     iterations=    10 aa     0.103683       -0.342982E-01   -0.682106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80002499     iterations=    21 aa      1.02365        -3.20407       -0.749408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93124935     iterations=    10 aa    -0.268027         1.21140         2.24073    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25680672     iterations=    13 aa     0.895195        0.991937        -2.52204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75423408     iterations=    11 aa     0.122241         1.63508       -0.342817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75423408     iterations=    13 aa    -0.410938        -1.49455       -0.665396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24769366     iterations=     8 aa     -1.15351         1.14931        -2.57786    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25680672     iterations=    13 aa      1.32428        0.824856        -2.96363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69760737     iterations=    11 aa     -2.76088         1.28350       -0.720243E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92348096     iterations=    14 aa    -0.598937        -3.07536         1.66666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54688925     iterations=    13 aa      1.45244        0.590977E-01    0.112763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27770318     iterations=    12 aa     -1.11798        0.863237        -1.72281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27770318     iterations=    15 aa    -0.878186       -0.884737        0.770801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80002499     iterations=    21 aa      2.49832        -1.66244       -0.816790    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25680672     iterations=     8 aa      1.36472        -1.69756        0.326778E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23746439     iterations=    13 aa     0.802504        0.441566        -1.84915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75423408     iterations=    22 aa     -2.20684       -0.162978         2.08241    
guidesymopt> BEST orientation guidesym value     -21.25680672     for aa      1.324281929        0.8248563227        -2.963630655     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7377806     RMS=    0.7634613818E-02
guidesymcheck> mean and sd:         0.4347503271        0.3187976712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4853686054        1.4853686054       -3.4993364053
guidesymcheck> mean and sd:         0.4356261437        0.3310528904 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5811121193        2.5762345617       -3.7624132594
      40        1.5860352829        2.8001979850       -3.0586431268
guidesymcheck> suggest replacing atom       40 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27929 E=     -119.5297140949 steps=  105 RMS= 0.74315E-02                               t=     1692.8
guidesymcheck> suggest replacing atom       14 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27930 E=     -119.7387664254 steps=   50 RMS= 0.61291E-02                               t=     1692.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27931 E=    -120.293970171514     steps=   66 RMS= 0.49783E-02 Markov E=    -119.737780552213     t=     1692.9
guidesymopt> initial guidesym value for identity orientation=    -20.29911731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75386353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86236886     iterations=    18 aa    -0.620328        0.449908         1.07234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01187970     iterations=    11 aa     -1.99922        0.458171        0.598629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26963056     iterations=     7 aa    -0.478692        -1.12330         2.00335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80333215     iterations=    11 aa     0.880887         1.29578       -0.682849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77386237     iterations=     7 aa    -0.298706         1.25408        0.178827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72131450     iterations=    11 aa      1.22069        -1.13469         1.68090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75360550     iterations=    14 aa     -1.17342       -0.637549         1.94058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75386353     iterations=    14 aa      1.67142         1.37415       -0.887924E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86236886     iterations=    11 aa    -0.853247        0.145140         1.93734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75360550     iterations=    11 aa     -1.13901       -0.811400         2.14096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89894497     iterations=    12 aa     0.932816         1.46888        -1.08403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27776433     iterations=    20 aa     0.780978        0.740542        0.416088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75386353     iterations=    16 aa     -1.07848        0.182320E-01    -1.42664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60727912     iterations=    10 aa     0.489476        0.445167        0.438403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01187970     iterations=    10 aa     0.388324         2.23280        -1.26045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01187970     iterations=    15 aa     0.949336       -0.638645        0.185891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26464168     iterations=    13 aa     0.156943         1.03958        -1.60094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59684891     iterations=     8 aa      1.56025        0.822330        0.982769    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27776433     iterations=     9 aa      1.09932       -0.643412        -1.87799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58066386     iterations=     8 aa     -1.20787       -0.717915        0.757741    
guidesymopt> BEST orientation guidesym value     -21.27776433     for aa     0.7809779707        0.7405424226        0.4160883675     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2939702     RMS=    0.4978320140E-02
guidesymcheck> mean and sd:         0.4311319918        0.3405100922 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4318543387        0.3419796960 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27932 E=    -120.133644092319     steps=  104 RMS= 0.79863E-02 Markov E=    -120.293970171514     t=     1692.9
guidesymopt> initial guidesym value for identity orientation=    -20.30680610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35423740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26790163     iterations=     9 aa     -2.87957       -0.118852        0.111847    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97446032     iterations=    12 aa    -0.837558        0.466630        0.648134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77064269     iterations=    15 aa      2.05586         1.02548       -0.345301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62781316     iterations=    16 aa     -1.78792        0.798614         1.93743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77064269     iterations=    21 aa    -0.635599       -0.591744       -0.809047E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34036911     iterations=     9 aa     0.283022        -2.39739         1.25000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62781316     iterations=     9 aa    -0.881624         1.40164         1.10840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62781316     iterations=    10 aa      1.92246        0.280060        -1.91028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33087738     iterations=     9 aa    -0.215790        -1.48291       -0.580592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38105696     iterations=     9 aa     0.911522        0.322358        0.618065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38105696     iterations=     9 aa     0.477606         1.07471         2.08519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77064269     iterations=    21 aa    -0.952210       -0.307946E-01    -1.41667    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34036911     iterations=    16 aa     0.970907        0.382579       -0.325330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21163933     iterations=     9 aa      1.14064        -1.56849       -0.809557    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34036911     iterations=     9 aa     0.985341       -0.971034        -2.35226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62781316     iterations=    25 aa    -0.999030        -1.31678       -0.772431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97446032     iterations=    12 aa    -0.299133        0.916339       -0.732003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31300389     iterations=     6 aa      1.54259       -0.203564E-01    0.369397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38105696     iterations=     6 aa    -0.656675        -2.51800         1.29323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77064269     iterations=    20 aa      1.25294        -2.92353        -1.36488    
guidesymopt> BEST orientation guidesym value     -21.34036911     for aa     0.2830222868        -2.397387778         1.250003269     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1336441     RMS=    0.7986320645E-02
guidesymcheck> mean and sd:         0.4113904788        0.3339796587 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4206718298        0.3477140297 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27933 E=    -119.732872236910     steps=   87 RMS= 0.74795E-02 Markov E=    -120.133644092319     t=     1693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27934 E=    -119.554697908345     steps=  110 RMS= 0.70441E-02 Markov E=    -120.133644092319     t=     1693.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27935 E=    -120.336277841369     steps=   81 RMS= 0.75100E-02 Markov E=    -120.133644092319     t=     1693.2
guidesymopt> initial guidesym value for identity orientation=    -20.21864078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29306280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77744647     iterations=    12 aa     0.752585         1.97422        0.728369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.21105096     iterations=    13 aa     -1.25331        -1.73132        0.494249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49633815     iterations=     8 aa     -1.59599       -0.331596        0.653063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77357206     iterations=    11 aa     0.921861         2.12892        0.355325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77744647     iterations=     8 aa    -0.852054E-01     2.26735         1.17718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33836871     iterations=    11 aa     -1.19914         1.93796         1.09098    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29306280     iterations=    11 aa     -1.22959         1.61675       -0.234753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21105096     iterations=    10 aa     -1.20877        -1.76926        0.526022    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29306280     iterations=     8 aa      1.26170        0.353315         1.77068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97127860     iterations=    22 aa    -0.375653        0.590579        0.815013E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53438186     iterations=    11 aa      1.76644        0.418225        0.125697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41150676     iterations=     8 aa      1.28214        -2.23019         1.08579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97127860     iterations=    28 aa     0.898215        0.580817        -2.93044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35825356     iterations=     8 aa     -1.62758        0.657781       -0.627576    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29306280     iterations=    16 aa      1.25207        0.220131         1.60246    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29306280     iterations=     8 aa    -0.687956        -1.30513        -2.28446    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29306280     iterations=    12 aa      1.20543        0.933663         2.39846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30960454     iterations=     9 aa     -2.58541         1.66742        0.139513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49633815     iterations=    13 aa      1.55306        0.349464        0.688653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21105096     iterations=    11 aa    -0.765098         1.35145         2.70059    
guidesymopt> BEST orientation guidesym value     -21.29306280     for aa     -1.229588824         1.616754129       -0.2347528967     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3362778     RMS=    0.7509980442E-02
guidesymcheck> mean and sd:         0.4190598510        0.3390483159 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4146449997        0.3107983256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27936 E=    -119.733824956457     steps=   91 RMS= 0.58920E-02 Markov E=    -120.336277841369     t=     1693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27937 E=    -120.678338428573     steps=  115 RMS= 0.54016E-02 Markov E=    -120.336277841369     t=     1693.3
guidesymopt> initial guidesym value for identity orientation=    -20.26122009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13575733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35079413     iterations=     9 aa     0.394047        -1.12179        -1.97613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46385036     iterations=    12 aa     0.933914E-01   -0.289138        -2.07686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59183269     iterations=     6 aa     -2.44310         1.24025       -0.789749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92692664     iterations=    15 aa     0.911611        0.523674        0.342058E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51843713     iterations=    14 aa    -0.134009        0.571434E-01    -1.83088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46385036     iterations=    21 aa    -0.937259         2.84612       -0.326825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46385036     iterations=    11 aa     0.220351        0.191010         1.84425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45420481     iterations=    19 aa     -2.15009       -0.248667        -1.01296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53854665     iterations=     8 aa     -1.50106       -0.676508        0.978533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30725936     iterations=    14 aa      1.71148       -0.479142        0.706401    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19408363     iterations=    10 aa    -0.434534        0.812715       -0.466739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46385036     iterations=    22 aa     0.231808       -0.102486       -0.403449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53854665     iterations=     9 aa    -0.290718         1.89348        -1.81559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50777242     iterations=     8 aa     0.793942E-01    0.276804        -1.30392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46006033     iterations=    16 aa      1.64893        0.910481        -1.25360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56231531     iterations=    12 aa     0.334079        -2.64845       -0.543621    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19408363     iterations=    12 aa     -1.06412       -0.237524         1.92510    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19408363     iterations=    11 aa     0.936445        -2.04696       -0.340294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45277150     iterations=    11 aa    -0.760207         2.06629        0.919354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13575733     iterations=    10 aa      1.18045        0.973425         2.67100    
guidesymopt> BEST orientation guidesym value     -21.19408363     for aa     0.9364452475        -2.046955687       -0.3402937619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6783384     RMS=    0.5401605582E-02
guidesymcheck> mean and sd:         0.4427500595        0.3230051107 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4091180322        0.2777912729 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.2448068199        2.3793776122       -3.2328462784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27938 E=    -119.508782856270     steps=   95 RMS= 0.61066E-02 Markov E=    -120.678338428573     t=     1693.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27939 E=    -120.915363299525     steps=   87 RMS= 0.78423E-02 Markov E=    -120.678338428573     t=     1693.5
guidesymopt> initial guidesym value for identity orientation=    -20.08005137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33715023    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41368323     iterations=    13 aa     -2.03661       -0.309032        -1.84917    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45292427     iterations=    12 aa      2.48068       -0.337551       -0.928303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13197771     iterations=    13 aa      1.78718         1.07435         1.68995    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96996562     iterations=    15 aa     -1.02311       -0.884237E-02     1.58886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25306865     iterations=     7 aa    -0.418172         1.41737        -1.83171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54629990     iterations=     8 aa     -2.05439        0.988770        -1.15517    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03923024     iterations=    16 aa    -0.665061E-01    -1.28309        -1.54290    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03923024     iterations=    17 aa     -2.12377        0.469725E-01    0.899768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56133674     iterations=    13 aa     -1.10145        0.766266        -1.96678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46656160     iterations=     9 aa    -0.899087        0.167811        -2.21292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46656160     iterations=     9 aa      1.94134        -2.50638        -1.14272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96996562     iterations=    11 aa     0.320780         1.02675        -1.87899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37083964     iterations=    16 aa    -0.351289        0.396493E-01     2.07519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22908437     iterations=    10 aa     -2.01373       -0.552771        -1.27778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26442073     iterations=    12 aa     -2.48147       -0.388926       -0.303793    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03923024     iterations=    16 aa      1.28871        0.543665         1.98443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41368323     iterations=    17 aa      2.02213        0.111705E-01    -2.14917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37333306     iterations=    13 aa     0.260271        0.164964         1.45685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96996562     iterations=    10 aa     0.170075         1.01606        -1.63230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56133674     iterations=    15 aa     -1.12745       -0.101163       -0.756229    
guidesymopt> BEST orientation guidesym value     -21.03923024     for aa    -0.6650609945E-01    -1.283087493        -1.542902857     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9153633     RMS=    0.7842296207E-02
guidesymcheck> mean and sd:         0.4281280058        0.3616259210 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4033311499        0.3416297822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5361140253        1.6713305164       -3.4149674950
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27940 E=    -120.578947873374     steps=   83 RMS= 0.66072E-02 Markov E=    -120.915363299525     t=     1693.5
guidesymopt> initial guidesym value for identity orientation=    -20.07484292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69897872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69897872     iterations=    11 aa    -0.812359         2.28194         1.51976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46163266     iterations=    17 aa    -0.330760        0.314545E-01     1.95910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58325042     iterations=    12 aa    -0.505990         2.42348        0.928564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10889508     iterations=     8 aa    -0.526975         2.43357        0.582911E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35879358     iterations=    16 aa     -2.39057       -0.540845        -1.65945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47062031     iterations=     8 aa     0.361231        -1.81097        0.514756    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69897872     iterations=     9 aa     -1.15715        0.948916        -2.21399    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92090927     iterations=     9 aa     -2.12087        0.954185E-01    0.889452    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92090927     iterations=    19 aa      1.29573        0.489382         1.94701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36706996     iterations=     8 aa     -2.37281       -0.993567E-01   -0.716677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84884555     iterations=    24 aa     0.731411       -0.743538        0.380604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46835597     iterations=    17 aa     -2.13164        0.538779       -0.721558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69897872     iterations=    30 aa     0.334804         2.12027         1.01076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35239643     iterations=    17 aa     -1.90510         1.84633        -1.15645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33477155     iterations=     8 aa    -0.843570        -1.52924        -1.04061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07813190     iterations=     5 aa      1.46676         1.08145        0.908636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40172173     iterations=    10 aa     0.906552         1.20248         1.35810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69897872     iterations=    13 aa      1.41533         1.40902        0.232349    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92090927     iterations=    13 aa      1.53319         2.03542        -1.62095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30117344     iterations=    10 aa     0.297529       -0.185719        -1.14795    
guidesymopt> BEST orientation guidesym value     -20.92090927     for aa      1.533194567         2.035420848        -1.620946344     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5789479     RMS=    0.6607204378E-02
guidesymcheck> mean and sd:         0.4073816599        0.3251299750 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.3992571398        1.3992571398       -3.2884123492
      18        1.6320479742        1.6320479742       -3.6385390549
guidesymcheck> suggest replacing atom       18 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27941 E=     -119.7196869124 steps=   71 RMS= 0.75725E-02                               t=     1693.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      27942 E=     -120.1794204873 steps=   53 RMS= 0.67800E-02                               t=     1693.7
guidesymcheck> mean and sd:         0.4445613403        0.3768974792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6749617026        2.5274662893       -3.7365965570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27943 E=    -119.602490002436     steps=   65 RMS= 0.79679E-02 Markov E=    -120.578947873374     t=     1693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27944 E=    -119.957069038502     steps=  111 RMS= 0.42640E-02 Markov E=    -120.578947873374     t=     1693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27945 E=    -120.833513614271     steps=  113 RMS= 0.74327E-02 Markov E=    -120.578947873374     t=     1693.8
guidesymopt> initial guidesym value for identity orientation=    -20.10754130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63207246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17253974     iterations=     7 aa    -0.208711E-01     1.52827         1.12881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35776571     iterations=    15 aa    -0.118558       -0.267191       -0.418700    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73932490     iterations=    12 aa     -1.26050         1.62757       -0.160972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55389236     iterations=    16 aa      1.36344        0.671653         1.11528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17253974     iterations=     8 aa      1.03435        -1.79758         1.67368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63207246     iterations=    12 aa     -1.67240        -1.66249        0.259194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55389236     iterations=    14 aa      1.35588       -0.430566       -0.134912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57571767     iterations=    12 aa      1.36018         1.75153        0.582266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55389236     iterations=    10 aa      1.28446        0.910471         1.36519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51583987     iterations=     8 aa     0.248091       -0.824374E-01   -0.903888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55389236     iterations=     7 aa     -1.64222        0.517231       -0.117452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38566184     iterations=    10 aa     0.501949         1.26159       -0.403807    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73932490     iterations=    20 aa     -2.00620        0.642073        0.578872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42213299     iterations=     6 aa      1.22470         1.18515        -1.44767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60184038     iterations=    12 aa    -0.173329        0.971328        -1.06547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55389236     iterations=    15 aa     -1.66721        0.424762       -0.350771E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14479902     iterations=    12 aa      1.90567        0.783236        0.788743    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35941281     iterations=     8 aa    -0.674158        -2.64037         1.54651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32914817     iterations=     9 aa     -2.87888        0.269634       -0.802209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63207246     iterations=    12 aa     0.825506       -0.484321        -1.96752    
guidesymopt> BEST orientation guidesym value     -20.73932490     for aa     -1.260502733         1.627569139       -0.1609721183     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8335136     RMS=    0.7432700042E-02
guidesymcheck> mean and sd:         0.4950313809        0.3933140018 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.9711153620        1.9711153620       -3.4660056271
guidesymcheck> mean and sd:         0.5062285477        0.4022406918 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27946 E=    -120.004739617551     steps=   90 RMS= 0.53329E-02 Markov E=    -120.833513614271     t=     1693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27947 E=    -120.183445191475     steps=   66 RMS= 0.52713E-02 Markov E=    -120.833513614271     t=     1693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27948 E=    -120.099457258780     steps=   81 RMS= 0.77799E-02 Markov E=    -120.833513614271     t=     1694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27949 E=    -119.345403410769     steps=  110 RMS= 0.59944E-02 Markov E=    -120.833513614271     t=     1694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27950 E=    -120.124117273098     steps=  154 RMS= 0.58811E-02 Markov E=    -120.833513614271     t=     1694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27951 E=    -118.675738846466     steps=  110 RMS= 0.62507E-02 Markov E=    -120.833513614271     t=     1694.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27952 E=    -119.933309137722     steps=   89 RMS= 0.55360E-02 Markov E=    -120.833513614271     t=     1694.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27953 E=    -120.833205727688     steps=  111 RMS= 0.75751E-02 Markov E=    -120.833513614271     t=     1694.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27954 E=    -120.838007247157     steps=   95 RMS= 0.65002E-02 Markov E=    -120.833205727688     t=     1694.4
guidesymopt> initial guidesym value for identity orientation=    -20.26001570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49011606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30136161     iterations=     9 aa      1.98250         1.28592         2.00883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28831587     iterations=    15 aa     0.916502       -0.415370       -0.388382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26363086     iterations=    10 aa      2.61199         1.07796       -0.102051    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12326276     iterations=    22 aa      2.29621        0.879318        0.324733    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70006301     iterations=    10 aa      1.86025        -1.58984        -1.15872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26363086     iterations=     6 aa    -0.280056       -0.160282       -0.189735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21910511     iterations=    10 aa      2.71624       -0.573894       -0.726391E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29547847     iterations=    10 aa     -1.25626        0.842718         2.12103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47660771     iterations=    12 aa      2.08138        0.844400       -0.793703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52330809     iterations=     9 aa     -1.40180         1.00818       -0.587179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28831587     iterations=    10 aa     -1.96171        -1.14144        0.835497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59160580     iterations=     9 aa      1.48807        -2.33783        0.231213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43512805     iterations=     7 aa      1.57341        0.609480        -2.45788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62565012     iterations=    11 aa    -0.338747         2.27647       -0.514738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64967370     iterations=    14 aa      1.87212         2.22417         1.43288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31597482     iterations=     8 aa     0.350272       -0.587951        0.932592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22794515     iterations=    21 aa     -1.36995        -1.00844       -0.382880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20671090     iterations=    11 aa     -1.06076        -1.38829         1.99429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62565012     iterations=    11 aa     0.232779       -0.882791       -0.700714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30136161     iterations=     8 aa    -0.799373         1.16101       -0.560901E-02
guidesymopt> BEST orientation guidesym value     -20.70006301     for aa      1.860246703        -1.589842893        -1.158716583     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8380072     RMS=    0.6500193094E-02
guidesymcheck> mean and sd:         0.4748142053        0.2862235522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5063672953        0.3659802743 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1047640999        2.8610687600       -3.7107694537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27955 E=    -120.838844661582     steps=   55 RMS= 0.35853E-02 Markov E=    -120.838007247157     t=     1694.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27956 E=    -119.466427928519     steps=  176 RMS= 0.67662E-02 Markov E=    -120.838844661582     t=     1694.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27957 E=    -120.838640600649     steps=  110 RMS= 0.52720E-02 Markov E=    -120.838844661582     t=     1694.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27958 E=    -120.838428525192     steps=   66 RMS= 0.53932E-02 Markov E=    -120.838640600649     t=     1694.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27959 E=    -120.129314855530     steps=  142 RMS= 0.68858E-02 Markov E=    -120.838428525192     t=     1694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27960 E=    -121.030578112485     steps=   94 RMS= 0.77730E-02 Markov E=    -120.838428525192     t=     1694.8
guidesymopt> initial guidesym value for identity orientation=    -20.32635428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88004704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33116901     iterations=    10 aa     -1.63533        -2.42621        0.219931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65506263     iterations=     8 aa     0.741384        0.377925       -0.633666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79087053     iterations=     9 aa      1.12661        0.390985       -0.371395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69070376     iterations=     9 aa    -0.887926       -0.827963E-01    -1.05932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62795034     iterations=    13 aa     -1.81225        0.505681         1.91777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44727014     iterations=     9 aa     0.128700       -0.244777         1.80471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79509239     iterations=    16 aa      1.84349        0.852671       -0.282216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65506263     iterations=    18 aa     -2.41487       -0.270127       -0.674674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79087053     iterations=    13 aa      1.19515       -0.829532        -1.97519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39651588     iterations=     7 aa      1.15795         1.40597       -0.554520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39585606     iterations=     9 aa     0.827492E-01   -0.163524E-01     2.40451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79087053     iterations=    20 aa     -1.88723         1.27758        -1.39351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41526538     iterations=     8 aa     -2.16926       -0.244266        0.335409    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88004704     iterations=     7 aa     0.219575E-01    -2.38882       -0.875862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79087053     iterations=    10 aa      1.22521        0.736692E-01   -0.850615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72412819     iterations=    13 aa    -0.272062        -2.23114       -0.676480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65506263     iterations=     8 aa     -1.72919        -1.55496       -0.755080E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48447674     iterations=    10 aa    -0.702603        0.636472         2.31553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23841995     iterations=    11 aa    -0.611269        -2.66875       -0.504167    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79087053     iterations=    12 aa     -2.03620        0.867082E-01   -0.760348    
guidesymopt> BEST orientation guidesym value     -20.88004704     for aa    -0.6102088814        0.6835493149       -0.2260871310     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0305781     RMS=    0.7772980907E-02
guidesymcheck> mean and sd:         0.4612196226        0.3080711989 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4806104867        0.3248413983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27961 E=    -120.175805664388     steps=   80 RMS= 0.79110E-02 Markov E=    -121.030578112485     t=     1694.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27962 E=    -120.997126039654     steps=   71 RMS= 0.62187E-02 Markov E=    -121.030578112485     t=     1694.9
guidesymopt> initial guidesym value for identity orientation=    -20.33561269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93893887    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81779322     iterations=    10 aa     -1.24541        -1.54470        0.464091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84525874     iterations=     8 aa    -0.479825         2.26413         1.29943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77903226     iterations=    23 aa    -0.445419        0.848728        0.670834E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77903226     iterations=    11 aa      1.76147        -1.36046        0.485819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89257174     iterations=    10 aa      1.18556        0.432261         2.13758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84525874     iterations=    14 aa      1.16230        -1.27994         2.74093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72638153     iterations=    14 aa     -2.38631       -0.383640       -0.642540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89257174     iterations=     9 aa     -2.27791        0.131923        0.884924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34603870     iterations=    14 aa     0.628106E-02    0.372741         2.14939    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93893887     iterations=     6 aa     0.774651E-01    -2.37931       -0.852767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28899682     iterations=    10 aa    -0.631967        0.506365        -1.40434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77903226     iterations=     9 aa     -1.17935       -0.517094E-01     2.05928    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93893887     iterations=    14 aa      1.62491        -1.52531       -0.358821E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77903226     iterations=     7 aa     -1.19961       -0.116744         2.15162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81779322     iterations=    16 aa    -0.495562        -2.04686         1.01389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74099390     iterations=    15 aa    -0.721158       -0.424508       -0.237326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40341258     iterations=    14 aa     -1.09877        -1.67427         1.76471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72638153     iterations=    19 aa    -0.315856        0.939797         2.01030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28810352     iterations=     9 aa      1.39424        -2.35468       -0.954650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48101033     iterations=     9 aa    -0.121898       -0.212062       -0.198363    
guidesymopt> BEST orientation guidesym value     -20.93893887     for aa     0.7746510009E-01    -2.379307797       -0.8527665154     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9971260     RMS=    0.6218714481E-02
guidesymcheck> mean and sd:         0.4755318205        0.3169692692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4562007600        0.3041757128 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27963 E=    -119.064973836905     steps=   88 RMS= 0.66946E-02 Markov E=    -120.997126039654     t=     1695.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27964 E=    -120.240711602226     steps=   70 RMS= 0.58652E-02 Markov E=    -120.997126039654     t=     1695.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27965 E=    -120.962577020873     steps=   67 RMS= 0.79483E-02 Markov E=    -120.997126039654     t=     1695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27966 E=    -120.358533421932     steps=   83 RMS= 0.69741E-02 Markov E=    -120.997126039654     t=     1695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27967 E=    -120.780992128102     steps=   93 RMS= 0.57102E-02 Markov E=    -120.997126039654     t=     1695.2
guidesymopt> initial guidesym value for identity orientation=    -20.23067514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47794579    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63301334     iterations=    16 aa     0.263050         2.23126        0.856214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33910696     iterations=     7 aa      1.45912        -1.65835         1.27097    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72982452     iterations=    14 aa     -1.96478        -1.99060         1.59238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64463528     iterations=    11 aa      2.43068        0.346193         1.36795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54168765     iterations=    10 aa     -2.02424        0.430020         2.00666    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73827955     iterations=    12 aa     0.261322         2.40992        -1.11458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71458965     iterations=    16 aa      1.41898        -1.67380       -0.106503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41685527     iterations=    14 aa    -0.131213         2.55869       -0.206829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31306880     iterations=    15 aa     0.817622         1.82313         1.22543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72982452     iterations=    15 aa     0.269601        -1.03792       -0.834057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35101084     iterations=    15 aa      1.13244       -0.938205         2.42630    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20492352     iterations=     9 aa    -0.443576        -2.67229       -0.428797    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54745690     iterations=    13 aa     -2.40060        0.571232       -0.868847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63301334     iterations=    19 aa    -0.534061         2.34025         1.19442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71458965     iterations=     6 aa    -0.273881        -2.36975       -0.969843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29704244     iterations=    14 aa     -1.94788        -2.17685       -0.353640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44028199     iterations=    16 aa     -1.54609        0.855137         1.25340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47817417     iterations=    13 aa     -1.72468        0.712076       -0.787245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37639381     iterations=    11 aa     -2.04924        0.412569         1.27334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41685527     iterations=    12 aa      3.05255        0.504467       -0.933721    
guidesymopt> BEST orientation guidesym value     -20.73827955     for aa     0.2613217773         2.409924504        -1.114576454     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7809921     RMS=    0.5710191774E-02
guidesymcheck> mean and sd:         0.5368936262        0.4490044362 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0581449724        2.0581449724       -3.3982351810
guidesymcheck> mean and sd:         0.5104785555        0.3939675103 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27968 E=    -120.781461152175     steps=   77 RMS= 0.71682E-02 Markov E=    -120.780992128102     t=     1695.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27969 E=    -119.643628721693     steps=   68 RMS= 0.56114E-02 Markov E=    -120.781461152175     t=     1695.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27970 E=    -120.388836706315     steps=   69 RMS= 0.76435E-02 Markov E=    -120.781461152175     t=     1695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27971 E=    -120.894877750641     steps=  203 RMS= 0.74391E-02 Markov E=    -120.781461152175     t=     1695.5
guidesymopt> initial guidesym value for identity orientation=    -19.84559726    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47719262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38203902     iterations=    13 aa     -1.26196         1.22115         2.87678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01582779     iterations=    14 aa    -0.561885       -0.361036        -1.90980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28996028     iterations=    13 aa      2.75497        -1.62915        0.696952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31207966     iterations=    14 aa     0.743417       -0.506125         1.06571    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57216386     iterations=    11 aa      1.76275        0.785090       -0.400451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40291621     iterations=    13 aa     -1.15289         1.15193        -2.06040    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85398057     iterations=    13 aa     0.359209        -2.25064       -0.621797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53761846     iterations=    15 aa     0.611200        -1.16280         2.40848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57216386     iterations=    18 aa     0.748469        -1.43982         2.22752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19040883     iterations=    11 aa    -0.235854        0.527143       -0.387459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65953913     iterations=    24 aa    -0.256919        -1.14388        -1.93759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03515405     iterations=    11 aa    -0.830791        -1.86308         1.19458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37951064     iterations=     7 aa      1.87627        -1.08935         1.43591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38562307     iterations=     7 aa     0.749106       -0.332854        -1.76560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31129570     iterations=     9 aa      1.75894         1.03204        0.157462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16311200     iterations=     9 aa      2.07690        -2.12934       -0.269167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18935641     iterations=     9 aa     0.580589        -1.44930       -0.133764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38203902     iterations=    18 aa      1.13389       -0.906978        -2.33796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43687485     iterations=    10 aa      1.67911        0.809025        -1.82817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43687485     iterations=    13 aa      1.77572       -0.720108         1.62863    
guidesymopt> BEST orientation guidesym value     -20.85398057     for aa     0.3592091100        -2.250635949       -0.6217974708     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8948778     RMS=    0.7439050308E-02
guidesymcheck> mean and sd:         0.4620541230        0.3215125766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4660067029        1.4660067029       -3.4777118125
guidesymcheck> mean and sd:         0.4527032079        0.3238136448 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4459370853        1.9821982737       -3.0893470847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27972 E=    -120.894608625655     steps=   60 RMS= 0.65859E-02 Markov E=    -120.894877750641     t=     1695.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27973 E=    -118.886638224502     steps=   95 RMS= 0.79469E-02 Markov E=    -120.894608625655     t=     1695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27974 E=    -119.446773184315     steps=  116 RMS= 0.49461E-02 Markov E=    -120.894608625655     t=     1695.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27975 E=    -120.667717246534     steps=   63 RMS= 0.70583E-02 Markov E=    -120.894608625655     t=     1695.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27976 E=    -120.902809740756     steps=   79 RMS= 0.70575E-02 Markov E=    -120.894608625655     t=     1695.7
guidesymopt> initial guidesym value for identity orientation=    -19.92654022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43647375    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49106600     iterations=    25 aa     -1.71367        -1.83697        0.264800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45529740     iterations=     8 aa     -1.14286       -0.679104        0.176386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52325719     iterations=     9 aa     -1.07729       -0.300570       -0.855384    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60973411     iterations=    10 aa     -1.32480        0.847495        -2.07633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23825027     iterations=    11 aa     -1.20616        -1.65405         1.64619    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67770494     iterations=    10 aa     -1.03699       -0.960339         2.41725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35168075     iterations=     7 aa      1.28994       -0.797881         2.69801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21724880     iterations=     7 aa    -0.831324E-01    0.415270       -0.124763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23825027     iterations=    16 aa      1.37841        0.675625         1.11790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07724073     iterations=     6 aa     0.618656         1.30915         1.46471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38451907     iterations=    21 aa    -0.293018         2.15370       -0.280828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45529740     iterations=     9 aa      1.60857        0.840312        0.697843E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50554763     iterations=    12 aa      1.13635        -2.35563        0.935189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48966786     iterations=     8 aa    -0.314411         1.25555        0.490292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53253928     iterations=     7 aa    -0.906849       -0.166790       -0.818626    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35168075     iterations=     9 aa     0.370411E-01    -1.07495         1.01947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02111807     iterations=    10 aa    -0.344892        0.244901       -0.454173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22990135     iterations=     7 aa     -1.26295       -0.543578         1.04352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35168075     iterations=    12 aa     -1.33004        0.664418        -2.64017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45426965     iterations=    18 aa     0.211899        -2.47345        0.341887    
guidesymopt> BEST orientation guidesym value     -20.67770494     for aa     -1.036985515       -0.9603390159         2.417246140     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9028097     RMS=    0.7057478228E-02
guidesymcheck> mean and sd:         0.5047886245        0.3488892875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6577900994        1.6577900994       -3.4561488637
guidesymcheck> mean and sd:         0.5144989181        0.3441377739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27977 E=    -121.067551840485     steps=   64 RMS= 0.71244E-02 Markov E=    -120.902809740756     t=     1695.8
guidesymopt> initial guidesym value for identity orientation=    -19.88111225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04118685    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46473365     iterations=    14 aa      2.28393        0.309391       -0.493442    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31167801     iterations=     8 aa    -0.780926         1.97665         1.93175    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83665256     iterations=    14 aa      1.66479         2.53407         1.46442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47499744     iterations=     8 aa    -0.802677        -1.50083       -0.750496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39106246     iterations=    14 aa      1.58261        -2.51859         1.08792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67927421     iterations=    18 aa    -0.802570        -1.00088        -2.67385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15408147     iterations=     9 aa      2.50292        -1.53901       -0.226742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32851975     iterations=     6 aa    -0.378621        0.724836E-01     2.71403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33954721     iterations=    16 aa    -0.448473         1.34874         2.20961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33125665     iterations=     8 aa      1.52760        -1.87022         1.59868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32851975     iterations=    10 aa    -0.753687         3.32626       -0.988641E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41893355     iterations=    26 aa      1.75260       -0.862067        -1.15580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33954721     iterations=    14 aa     0.494569         1.03186        0.893182    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44857484     iterations=     6 aa     -2.24564         1.94386        -1.22550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35179435     iterations=    13 aa     0.946248       -0.523244        -2.14317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46688336     iterations=    12 aa     -1.07005        0.712364         1.16202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15329837     iterations=     8 aa     0.206991E-01    -2.32627        -1.71543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47499744     iterations=    12 aa     -1.48091        0.899235         1.59348    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83665256     iterations=    11 aa    -0.686164        0.623675        0.182269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46473365     iterations=    16 aa     0.404362E-02    -1.03187         1.79704    
guidesymopt> BEST orientation guidesym value     -20.83665256     for aa    -0.6861637483        0.6236745215        0.1822693740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0675518     RMS=    0.7124392614E-02
guidesymcheck> mean and sd:         0.4628698902        0.3173586159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4268028264        1.4268028264       -3.3729049086
guidesymcheck> mean and sd:         0.4606039760        0.3098617244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4098150357        2.3183727291       -3.5302837642
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27978 E=    -120.877508883958     steps=   95 RMS= 0.58572E-02 Markov E=    -121.067551840485     t=     1695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27979 E=    -120.027864531780     steps=   71 RMS= 0.72614E-02 Markov E=    -121.067551840485     t=     1695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27980 E=    -121.069635323898     steps=   84 RMS= 0.77495E-02 Markov E=    -121.067551840485     t=     1696.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27981 E=    -119.678141845467     steps=  108 RMS= 0.65947E-02 Markov E=    -121.069635323898     t=     1696.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27982 E=    -120.276121831558     steps=   89 RMS= 0.60678E-02 Markov E=    -121.069635323898     t=     1696.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27983 E=    -119.137333418859     steps=   97 RMS= 0.64402E-02 Markov E=    -121.069635323898     t=     1696.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27984 E=    -121.082445058540     steps=   72 RMS= 0.68405E-02 Markov E=    -121.069635323898     t=     1696.2
guidesymopt> initial guidesym value for identity orientation=    -19.98068723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37795403    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45638575     iterations=    10 aa     -2.34965       -0.724355       -0.182986    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50014684     iterations=     9 aa      1.38392         1.19471        0.420378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29072233     iterations=     9 aa    -0.936245        -1.69258        0.262334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39917726     iterations=    20 aa     0.929570        0.349947       -0.285682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18616974     iterations=    11 aa    -0.676535E-01    0.346679        -3.13810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45638575     iterations=    11 aa     -2.51181        0.206226       -0.504406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17564329     iterations=     7 aa    -0.652262         2.26159        -1.03435    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73692434     iterations=    15 aa     0.361736        -2.02801       -0.295415    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92166531     iterations=     7 aa      1.83374        -1.22643        0.248626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14937612     iterations=    10 aa     -1.00767        -1.31400       -0.285611E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33825531     iterations=    13 aa     0.379956        -1.60643        -1.68473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39104347     iterations=    10 aa      2.31381       -0.493157        -1.82354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45638575     iterations=    23 aa    -0.533173        0.931219         2.97841    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92166531     iterations=    16 aa    -0.336081        0.911453       -0.749440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46719192     iterations=    15 aa      1.06526        -1.43038         1.07923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73692434     iterations=    14 aa     -1.25665        0.214955         1.74603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29072233     iterations=    18 aa    -0.331397         1.35199         1.61699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45270072     iterations=    16 aa     0.306771       -0.840310       -0.134258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49654149     iterations=     9 aa      1.43450        -2.25779         1.10661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48968006     iterations=     8 aa      1.05880       -0.381886        -2.90557    
guidesymopt> BEST orientation guidesym value     -20.92166531     for aa    -0.3360814293        0.9114531846       -0.7494396053     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0824451     RMS=    0.6840501736E-02
guidesymcheck> mean and sd:         0.4586529653        0.2929815637 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644809234        0.3000538230 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4108887671        2.2063244302       -3.7186173724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27985 E=    -118.874056368150     steps=  104 RMS= 0.72628E-02 Markov E=    -121.082445058540     t=     1696.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27986 E=    -120.279049962926     steps=   89 RMS= 0.73665E-02 Markov E=    -121.082445058540     t=     1696.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27987 E=    -120.618843810213     steps=   89 RMS= 0.62812E-02 Markov E=    -121.082445058540     t=     1696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27988 E=    -120.573665850642     steps=  113 RMS= 0.72293E-02 Markov E=    -121.082445058540     t=     1696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27989 E=    -120.781789545818     steps=   62 RMS= 0.78374E-02 Markov E=    -121.082445058540     t=     1696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27990 E=    -120.521317027601     steps=   67 RMS= 0.78882E-02 Markov E=    -121.082445058540     t=     1696.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27991 E=    -118.781418894641     steps=   78 RMS= 0.59195E-02 Markov E=    -121.082445058540     t=     1696.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27992 E=    -120.467367834246     steps=  107 RMS= 0.61631E-02 Markov E=    -121.082445058540     t=     1696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27993 E=    -121.080094965852     steps=   57 RMS= 0.50313E-02 Markov E=    -121.082445058540     t=     1696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27994 E=    -119.719798708952     steps=   76 RMS= 0.67059E-02 Markov E=    -121.080094965852     t=     1696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27995 E=    -119.197278058724     steps=   86 RMS= 0.59019E-02 Markov E=    -121.080094965852     t=     1696.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27996 E=    -118.787168055136     steps=  133 RMS= 0.69750E-02 Markov E=    -121.080094965852     t=     1696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27997 E=    -120.647017327188     steps=   98 RMS= 0.77799E-02 Markov E=    -121.080094965852     t=     1696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27998 E=    -118.947070762615     steps=  201 RMS= 0.30340E-02 Markov E=    -121.080094965852     t=     1697.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      27999 E=    -119.684393706386     steps=  113 RMS= 0.65923E-02 Markov E=    -121.080094965852     t=     1697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28000 E=    -121.082141431348     steps=   74 RMS= 0.62366E-02 Markov E=    -121.080094965852     t=     1697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28001 E=    -120.782049673369     steps=   63 RMS= 0.53044E-02 Markov E=    -121.082141431348     t=     1697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28002 E=    -121.080799264971     steps=   55 RMS= 0.79282E-02 Markov E=    -121.082141431348     t=     1697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28003 E=    -120.502147873781     steps=   87 RMS= 0.77448E-02 Markov E=    -121.080799264971     t=     1697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28004 E=    -119.878405551598     steps=  107 RMS= 0.69070E-02 Markov E=    -121.080799264971     t=     1697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28005 E=    -120.274751087392     steps=   91 RMS= 0.56883E-02 Markov E=    -121.080799264971     t=     1697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28006 E=    -120.116095296590     steps=   69 RMS= 0.67585E-02 Markov E=    -121.080799264971     t=     1697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28007 E=    -120.780094134800     steps=  136 RMS= 0.69030E-02 Markov E=    -121.080799264971     t=     1697.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28008 E=    -121.134536811143     steps=  140 RMS= 0.66413E-02 Markov E=    -121.080799264971     t=     1697.5
guidesymopt> initial guidesym value for identity orientation=    -19.91035576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39217990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20936458     iterations=     6 aa    -0.792590E-01    -1.33545        0.366603    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42767216     iterations=    11 aa     -1.69074        -1.48442        0.352590E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63897116     iterations=    17 aa      2.22934       -0.143346        0.918323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53662904     iterations=     8 aa      1.43813        0.929778        -2.56162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20925750     iterations=    12 aa      1.23640        0.891581         1.32215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43283661     iterations=     7 aa      2.01817       -0.328445        -1.11880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56348360     iterations=    14 aa    -0.688714         2.53962         1.24201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42767216     iterations=     8 aa     -1.81754        -1.32696       -0.613856E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31042781     iterations=    13 aa     -2.16280        0.916279         1.11279    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35524525     iterations=     9 aa      2.27044       -0.610275E-01     2.06402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31936626     iterations=    20 aa     -2.70613         1.84827       -0.364668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54324330     iterations=    13 aa    -0.271905        0.753002         1.50303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53662904     iterations=     6 aa     -1.25488        0.317032         1.37024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31936626     iterations=     9 aa     -1.80244        -2.29820       -0.250151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28279116     iterations=     8 aa     -2.29024        0.656490        -1.46599    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64870651     iterations=    13 aa     -2.31779        -1.04204         1.16652    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64870651     iterations=     8 aa     0.446385       -0.825697       -0.598691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35524525     iterations=    15 aa     -1.77943       -0.874315        -1.64036    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64870651     iterations=     9 aa    -0.576053E-01     2.36151       -0.838307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06109098     iterations=    11 aa      1.62227       -0.761211       -0.456373    
guidesymopt> BEST orientation guidesym value     -20.64870651     for aa     -2.317786021        -1.042037167         1.166515176     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1345368     RMS=    0.6641338881E-02
guidesymcheck> mean and sd:         0.4518227855        0.2838582946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3653666757        1.3653666757       -3.6935049726
guidesymcheck> mean and sd:         0.4937577667        0.3501799803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6766677499        2.1315640117       -2.9374030108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28009 E=    -119.094605191509     steps=   94 RMS= 0.73824E-02 Markov E=    -121.134536811143     t=     1697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28010 E=    -120.348240682526     steps=   78 RMS= 0.69900E-02 Markov E=    -121.134536811143     t=     1697.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28011 E=    -117.990887515794     steps=  109 RMS= 0.69008E-02 Markov E=    -121.134536811143     t=     1697.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28012 E=    -120.447172550701     steps=  142 RMS= 0.70127E-02 Markov E=    -121.134536811143     t=     1697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28013 E=    -119.747295311182     steps=  125 RMS= 0.70997E-02 Markov E=    -121.134536811143     t=     1697.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28014 E=    -121.114946448854     steps=  154 RMS= 0.57495E-02 Markov E=    -121.134536811143     t=     1698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28015 E=    -118.998661074071     steps=   92 RMS= 0.63770E-02 Markov E=    -121.134536811143     t=     1698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28016 E=    -120.909868519692     steps=   63 RMS= 0.68122E-02 Markov E=    -121.134536811143     t=     1698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28017 E=    -120.424137721489     steps=  117 RMS= 0.70780E-02 Markov E=    -121.134536811143     t=     1698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28018 E=    -118.278810558503     steps=  187 RMS= 0.77491E-02 Markov E=    -121.134536811143     t=     1698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28019 E=    -119.917677826831     steps=   98 RMS= 0.76290E-02 Markov E=    -121.134536811143     t=     1698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28020 E=    -121.134755709860     steps=   63 RMS= 0.66594E-02 Markov E=    -121.134536811143     t=     1698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28021 E=    -119.690663936841     steps=   96 RMS= 0.75417E-02 Markov E=    -121.134755709860     t=     1698.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28022 E=    -120.727091589300     steps=   87 RMS= 0.66769E-02 Markov E=    -121.134755709860     t=     1698.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28023 E=    -121.135023077411     steps=   49 RMS= 0.71116E-02 Markov E=    -121.134755709860     t=     1698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28024 E=    -120.545616663795     steps=   71 RMS= 0.77392E-02 Markov E=    -121.135023077411     t=     1698.5
guidesymopt> initial guidesym value for identity orientation=    -19.99297799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41629420    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56335957     iterations=    12 aa    -0.526807        0.905505         2.17803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15612926     iterations=    10 aa      1.00120        0.892612         2.59427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27080859     iterations=    17 aa      2.71791        0.452326        0.316503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34838769     iterations=     9 aa     -1.02865         1.20047         1.11241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39744065     iterations=    19 aa     0.270705         2.07930         2.47496    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15612926     iterations=     9 aa    -0.862451         2.06825       -0.507669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32334378     iterations=    24 aa     0.273432        -1.06031         2.08416    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15612926     iterations=    10 aa     0.236414         2.39201        -1.00377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08146485     iterations=     9 aa     -1.27020       -0.201177        -2.10547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34014968     iterations=    12 aa     -1.77923        0.639931        0.194844E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29586899     iterations=    12 aa      1.47335       -0.951668       -0.364788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56335957     iterations=    24 aa     0.898637        0.162117        -1.39884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59791965     iterations=     7 aa     0.621726         1.23995        -1.69181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34014968     iterations=    12 aa     0.745070        -1.09338        -1.05430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54597620     iterations=    16 aa      1.28009         1.65999        0.445362E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25160829     iterations=    10 aa      2.47752       -0.356733         1.78784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63384188     iterations=    13 aa     -1.16510        -2.37868        -1.24330    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15612926     iterations=     8 aa     0.164657        -1.00911        -1.26962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28073709     iterations=     8 aa      1.64240        0.352851       -0.302796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27080859     iterations=    12 aa    -0.376220        0.216595       -0.270556    
guidesymopt> BEST orientation guidesym value     -21.15612926     for aa      1.001196012        0.8926119958         2.594270230     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5456167     RMS=    0.7739171343E-02
guidesymcheck> mean and sd:         0.3878562991        0.3320198643 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3827249932        0.3218129811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28025 E=    -118.892792616094     steps=   97 RMS= 0.65107E-02 Markov E=    -120.545616663795     t=     1698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28026 E=    -119.920294029942     steps=  139 RMS= 0.52686E-02 Markov E=    -120.545616663795     t=     1698.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28027 E=    -120.193392457948     steps=   93 RMS= 0.45813E-02 Markov E=    -120.545616663795     t=     1698.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28028 E=    -118.835245517760     steps=   99 RMS= 0.78778E-02 Markov E=    -120.545616663795     t=     1698.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28029 E=    -120.089079915138     steps=  115 RMS= 0.44254E-02 Markov E=    -120.545616663795     t=     1698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28030 E=    -120.227733175921     steps=  107 RMS= 0.63724E-02 Markov E=    -120.545616663795     t=     1698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28031 E=    -119.610543678935     steps=  120 RMS= 0.55473E-02 Markov E=    -120.545616663795     t=     1699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28032 E=    -120.330339085599     steps=   80 RMS= 0.79804E-02 Markov E=    -120.545616663795     t=     1699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28033 E=    -119.225797933067     steps=  111 RMS= 0.70441E-02 Markov E=    -120.545616663795     t=     1699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28034 E=    -119.748885722627     steps=  117 RMS= 0.76268E-02 Markov E=    -120.545616663795     t=     1699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28035 E=    -120.171869073483     steps=  106 RMS= 0.65620E-02 Markov E=    -120.545616663795     t=     1699.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28036 E=    -119.587443335090     steps=  121 RMS= 0.68350E-02 Markov E=    -120.545616663795     t=     1699.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28037 E=    -119.845749656255     steps=  150 RMS= 0.58176E-02 Markov E=    -120.545616663795     t=     1699.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28038 E=    -120.191723888475     steps=   94 RMS= 0.76737E-02 Markov E=    -120.545616663795     t=     1699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28039 E=    -120.017824505751     steps=   78 RMS= 0.79068E-02 Markov E=    -120.545616663795     t=     1699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28040 E=    -119.445890177432     steps=   75 RMS= 0.74496E-02 Markov E=    -120.545616663795     t=     1699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28041 E=    -119.662320865818     steps=  171 RMS= 0.61534E-02 Markov E=    -120.545616663795     t=     1699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28042 E=    -119.980898878253     steps=   84 RMS= 0.75631E-02 Markov E=    -120.545616663795     t=     1699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28043 E=    -118.150242753874     steps=   69 RMS= 0.67328E-02 Markov E=    -120.545616663795     t=     1699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28044 E=    -119.246460605128     steps=  115 RMS= 0.70651E-02 Markov E=    -120.545616663795     t=     1699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28045 E=    -120.386933879188     steps=  105 RMS= 0.75674E-02 Markov E=    -120.545616663795     t=     1699.9
guidesymopt> initial guidesym value for identity orientation=    -19.97174768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35672166    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35672166     iterations=     9 aa      1.09643        0.392465       -0.853109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25804953     iterations=    13 aa    -0.150637        -1.09999         1.45024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25995203     iterations=     7 aa     0.211478         1.40583        0.296871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17521895     iterations=    11 aa     0.248564E-02     1.86923        -1.09771    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50766466     iterations=    10 aa     -1.90879        -1.15479       -0.123170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23069445     iterations=    13 aa     0.746599E-01   -0.206209         2.17966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88687386     iterations=     8 aa      1.21294        0.819306       -0.521293    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87446245     iterations=     5 aa     0.708487       -0.591621        0.111778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15231121     iterations=    13 aa      2.04391         1.57018        0.956268    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87446245     iterations=    13 aa     0.899588       -0.304529        0.795846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91959225     iterations=     6 aa    -0.123461E-01    -1.34544        -2.68260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32268861     iterations=    10 aa    -0.744114        -2.00798        -1.12587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25995203     iterations=    17 aa     -1.11713         1.23850         1.70383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95915601     iterations=    12 aa     0.362785        -1.92989         2.03751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22309118     iterations=     9 aa     -1.76688        0.249349         2.52665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91959225     iterations=     8 aa    -0.620048         2.50077        -1.21846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99782144     iterations=     6 aa     0.844637         1.97946         1.51580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26645279     iterations=     9 aa      2.41693        0.632656E-01   -0.641338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99782144     iterations=    12 aa    -0.273754         1.78325        -2.31413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35672166     iterations=    10 aa    -0.154747         1.25456         1.53382    
guidesymopt> BEST orientation guidesym value     -20.87446245     for aa     0.8995883802       -0.3045287310        0.7958462573     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3869339     RMS=    0.7567366880E-02
guidesymcheck> mean and sd:         0.4184013198        0.3469730081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8476087959        1.8476087959       -3.0561692819
guidesymcheck> mean and sd:         0.3994638040        0.2945368872 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28046 E=    -120.169088695334     steps=   98 RMS= 0.59716E-02 Markov E=    -120.386933879188     t=     1700.0
guidesymopt> initial guidesym value for identity orientation=    -19.86408882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69540062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04389221     iterations=     9 aa     0.241872        -2.24290       -0.277959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85963287     iterations=    13 aa     -1.83523        0.906212E-01    -2.40502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96427067     iterations=     9 aa      1.17182        0.341948        0.972613E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17008815     iterations=    10 aa     -1.09850        0.296654        -1.68113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18374006     iterations=    17 aa     0.221553       -0.986977         2.02820    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69540062     iterations=     7 aa     0.501972       -0.766874       -0.405369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81123166     iterations=    11 aa    -0.767907         1.04641        -1.95900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70784125     iterations=    10 aa     -1.11592         1.19032         1.32469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11502993     iterations=    16 aa     -2.99370       -0.566926       -0.288964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18374006     iterations=    15 aa      2.41071       -0.816526       -0.963899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11502993     iterations=    14 aa      1.37549        -2.64091        0.197629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96427067     iterations=    14 aa     -1.78567         1.01298       -0.972105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88951423     iterations=    14 aa     -1.83991       -0.185338        -1.02766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17008815     iterations=    19 aa     0.912690        -1.17979         2.75472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31325688     iterations=     6 aa      1.00476       -0.195180        -1.54301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31325688     iterations=     7 aa     -2.31820       -0.169259E-01   -0.679174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04426202     iterations=    12 aa     0.537038        -1.49777        -1.60700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85963287     iterations=    12 aa     -1.88543        0.218372        -2.49076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85963287     iterations=    12 aa    -0.345131        -1.25994       -0.248943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00231842     iterations=    11 aa     0.681029        -1.74124       -0.486856    
guidesymopt> BEST orientation guidesym value     -20.69540062     for aa     -2.310877043        -1.179728246         1.202259419     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1690887     RMS=    0.5971611428E-02
guidesymcheck> mean and sd:         0.4052254292        0.2751949298 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4239595965        0.2977617596 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28047 E=    -118.720948666343     steps=   91 RMS= 0.68634E-02 Markov E=    -120.169088695334     t=     1700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28048 E=    -120.296914676959     steps=  159 RMS= 0.60036E-02 Markov E=    -120.169088695334     t=     1700.1
guidesymopt> initial guidesym value for identity orientation=    -19.39656591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04772260    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.04772260     iterations=    16 aa    -0.103846        0.852592         1.38033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97749813     iterations=    17 aa    -0.815000       -0.588083       -0.229767E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69533353     iterations=    15 aa    -0.418048         2.49464        0.715695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95920618     iterations=    16 aa      2.39639        0.179174         1.17071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95920618     iterations=     9 aa      2.35086       -0.628232E-01     1.07664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95920618     iterations=    23 aa     0.248895E-01     1.07072        -1.08487    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.17653463     iterations=    19 aa     0.689253        0.694023        0.118717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68889115     iterations=    10 aa     0.295063        0.213637        -1.28724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78847427     iterations=     8 aa      1.16685       -0.472929         1.40685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73887972     iterations=    13 aa    -0.863122         1.24665         1.10613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.50202635     iterations=     9 aa     0.182076        -1.67978         1.64281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97749813     iterations=     8 aa      2.25512       -0.450595       -0.936710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59561219     iterations=     9 aa     0.628897       -0.772355E-02    0.973063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68543165     iterations=    20 aa    -0.438653        -2.52009       -0.981879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64900113     iterations=    12 aa      1.43888        0.106197        0.503340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04772260     iterations=     9 aa     -1.47126        -1.83874       -0.634232E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56562522     iterations=    22 aa      2.05844        0.525895        -1.53512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78667282     iterations=     8 aa      2.05321        0.551522         1.48001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04772260     iterations=    10 aa     0.104936        0.810680        0.910670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04772260     iterations=    10 aa     -1.30053         3.09015        -1.17840    
guidesymopt> BEST orientation guidesym value     -20.17653463     for aa     0.6892525810        0.6940227524        0.1187165076     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2969147     RMS=    0.6003561591E-02
guidesymcheck> mean and sd:         0.4928056749        0.3619048630 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.2019765947        2.2019765947       -2.9821399865
guidesymcheck> mean and sd:         0.4713083100        0.3153317684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7360184843        3.9379950790       -2.9821399865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28049 E=    -119.646660016328     steps=   74 RMS= 0.79229E-02 Markov E=    -120.296914676959     t=     1700.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28050 E=    -120.188583832593     steps=   68 RMS= 0.73616E-02 Markov E=    -120.296914676959     t=     1700.2
guidesymopt> initial guidesym value for identity orientation=    -19.34094391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39918250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75636481     iterations=     6 aa     -1.18766        -1.58152       -0.593303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75636481     iterations=     9 aa     -2.33985       -0.210301        -1.55975    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09700780     iterations=    17 aa     0.294559        -2.16768       -0.511367    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39918250     iterations=    15 aa     -2.22284       -0.149331E-02   -0.834191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09700780     iterations=    16 aa    -0.483875        0.874738       -0.132919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11217596     iterations=    14 aa     -1.26136       -0.922985        -2.91192    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39918250     iterations=    11 aa     -2.08057       -0.548218       -0.545153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67091899     iterations=     7 aa     0.950627         1.89174        -1.61342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09700780     iterations=    10 aa     -1.20346       -0.120999         1.96894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.41462572     iterations=     7 aa    -0.456861         1.62616        0.455184E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75279729     iterations=    11 aa     -1.38367         1.06629       -0.664006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79481376     iterations=     7 aa    -0.836896         1.23717        -2.30378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79481376     iterations=    11 aa      1.99119        0.362185       -0.228647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.48454672     iterations=     8 aa    -0.219636         2.51504        -1.37895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75279729     iterations=     8 aa      1.10482        -1.01448       -0.870950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69838041     iterations=    14 aa    -0.175205        0.198161         1.48179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59015555     iterations=     9 aa      1.00604         1.34029        0.441466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09700780     iterations=    26 aa     0.719615         1.02738        -2.13359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11217596     iterations=    12 aa     0.323395       -0.952749       -0.728042    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.39918250     iterations=    18 aa     -1.37392        -1.59840        0.172801    
guidesymopt> BEST orientation guidesym value     -20.39918250     for aa     -2.222844285       -0.1493313938E-02   -0.8341906285     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1885838     RMS=    0.7361644342E-02
guidesymcheck> mean and sd:         0.4533152196        0.2951426669 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4414382922        0.2896596409 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.3536026114        1.8730252162       -3.2484288265
      56        1.4454259778        2.4072721455       -3.1983959400
guidesymcheck> suggest replacing atom       56 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28051 E=     -119.7198712052 steps=  102 RMS= 0.65427E-02                               t=     1700.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28052 E=     -118.9935075839 steps=   97 RMS= 0.73854E-02                               t=     1700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28053 E=    -119.272952297680     steps=  134 RMS= 0.72685E-02 Markov E=    -120.188583832593     t=     1700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28054 E=    -120.188775384713     steps=   61 RMS= 0.66306E-02 Markov E=    -120.188583832593     t=     1700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28055 E=    -119.932868167431     steps=   98 RMS= 0.60665E-02 Markov E=    -120.188775384713     t=     1700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28056 E=    -118.906393219486     steps=   65 RMS= 0.54850E-02 Markov E=    -120.188775384713     t=     1700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28057 E=    -118.752384555092     steps=   82 RMS= 0.63768E-02 Markov E=    -120.188775384713     t=     1700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28058 E=    -119.390442826154     steps=  170 RMS= 0.71770E-02 Markov E=    -120.188775384713     t=     1700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28059 E=    -119.400339560711     steps=  118 RMS= 0.75807E-02 Markov E=    -120.188775384713     t=     1700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28060 E=    -119.029918229796     steps=   84 RMS= 0.66001E-02 Markov E=    -120.188775384713     t=     1700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28061 E=    -119.549629953937     steps=  116 RMS= 0.74714E-02 Markov E=    -120.188775384713     t=     1700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28062 E=    -120.019775756103     steps=   96 RMS= 0.75680E-02 Markov E=    -120.188775384713     t=     1701.0
guidesymopt> initial guidesym value for identity orientation=    -19.46926604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26162532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91542227     iterations=    12 aa      1.84681       -0.328820        0.982180    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26162532     iterations=    11 aa    -0.896958        -1.97270        0.653663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68444656     iterations=    26 aa      1.63442         2.94869        0.850134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.44545799     iterations=     8 aa    -0.134645        -2.95093       -0.654450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12126084     iterations=    19 aa    -0.707701       -0.870622        0.470920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65432726     iterations=     7 aa      1.30332         2.83405       -0.226910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.47797427     iterations=    15 aa    -0.491411       -0.250064         2.30530    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.26162532     iterations=     8 aa     0.591538        0.891765        0.710598    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26162532     iterations=    17 aa    -0.367015         1.29405         2.21990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71660402     iterations=    12 aa     -1.01515        -1.51325         2.20717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17608601     iterations=     7 aa     0.702423       -0.732628        0.286717E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08478783     iterations=    13 aa    -0.935748        0.323769         1.22025    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.26162532     iterations=    16 aa      1.11760        -2.34906         1.48147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12126084     iterations=    13 aa     -2.55266         1.66688         1.76441    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26162532     iterations=    25 aa    -0.360125        -2.22519        0.946948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72459677     iterations=    14 aa      1.06237         1.28189       -0.821093    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.26162532     iterations=    16 aa     0.113167        -2.34640         1.15710    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.26162532     iterations=    20 aa     -1.71695         1.98273        -1.49931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12126084     iterations=    18 aa      2.08972        0.188157       -0.663530    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.26162532     iterations=    14 aa     0.426899        -2.38266         1.27533    
guidesymopt> BEST orientation guidesym value     -20.26162532     for aa     0.1131673919        -2.346404252         1.157095595     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.0197758     RMS=    0.7568020556E-02
guidesymcheck> mean and sd:         0.4639828181        0.3104132927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4600779934        1.4600779934       -2.9190559070
guidesymcheck> mean and sd:         0.4928729493        0.3400770273 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6199025908        1.6462298512       -3.5584234631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28063 E=    -119.975139613414     steps=  103 RMS= 0.79654E-02 Markov E=    -120.019775756103     t=     1701.1
guidesymopt> initial guidesym value for identity orientation=    -19.33216090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07854831    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17833067     iterations=    10 aa     -1.34874       -0.683927        -2.62964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06715221     iterations=    11 aa      2.29776       -0.493655        0.878149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17022331     iterations=    11 aa     -1.59339         1.45566        0.904571E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.43452491     iterations=     7 aa    -0.462504        0.665720        -1.35226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06350693     iterations=    12 aa     0.580152        0.648335        0.402697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07905739     iterations=    25 aa      3.70025       -0.319542         1.40558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.36860049     iterations=     9 aa    -0.409655       -0.296992         1.84125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07905739     iterations=    24 aa     -1.80694       -0.982585       -0.115267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69086927     iterations=     9 aa     -1.50339         1.14319         1.67667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07854831     iterations=    11 aa     0.146544         1.15916         1.41295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75049548     iterations=    10 aa     -2.25953         1.26953        0.315210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05664040     iterations=    11 aa      1.84977        -1.56625        -1.44249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48213737     iterations=    11 aa      1.04280        -1.71219        -1.34517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69082323     iterations=    12 aa      1.98400        -2.21491        0.162463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07905739     iterations=    16 aa     -2.15853        0.273161       -0.863455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74173683     iterations=    11 aa      1.12880        -1.69160         1.18706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69082323     iterations=    10 aa    -0.513260E-01    0.190274        0.239600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06715221     iterations=    19 aa    -0.844025        -2.22980       -0.957103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17022331     iterations=    19 aa    -0.544355         2.14696       -0.573834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52913489     iterations=     9 aa      2.82335        0.308067E-01   -0.279877    
guidesymopt> BEST orientation guidesym value     -20.17833067     for aa     -1.348741632       -0.6839274189        -2.629637053     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9751396     RMS=    0.7965443736E-02
guidesymcheck> mean and sd:         0.4910490681        0.3754680970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5410406689        0.4888180498 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28064 E=    -118.659626735951     steps=   96 RMS= 0.73784E-02 Markov E=    -119.975139613414     t=     1701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28065 E=    -119.491535822143     steps=   73 RMS= 0.65459E-02 Markov E=    -119.975139613414     t=     1701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28066 E=    -119.481799530100     steps=  104 RMS= 0.56118E-02 Markov E=    -119.975139613414     t=     1701.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28067 E=    -119.921727087892     steps=   88 RMS= 0.48885E-02 Markov E=    -119.975139613414     t=     1701.3
guidesymopt> initial guidesym value for identity orientation=    -19.31192260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02286113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.52149596     iterations=     6 aa     -1.55514        -2.45503        0.287558E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.02286113     iterations=     8 aa      1.10956        0.366066       -0.897144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75589927     iterations=    11 aa      1.10746        -1.08318         1.47908    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.09379158     iterations=    17 aa      1.06048       -0.457337        -2.06634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53637909     iterations=    12 aa     -1.93393        -2.26314       -0.446899    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28006134     iterations=    14 aa     -1.06875         1.82583        0.100326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75589927     iterations=    11 aa     -1.55332       -0.565276        -1.80818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17182109     iterations=    13 aa    -0.940638        0.911401        -2.54868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.53637909     iterations=    12 aa      2.68299        -1.06172        0.322002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90516120     iterations=     8 aa     0.788101        -1.30027        -2.47214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.50175450     iterations=    12 aa     0.242899         1.46740       -0.880289    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46219343     iterations=    18 aa     -2.00372        0.885194        0.579703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.53637909     iterations=     9 aa     -2.18607        -2.06357       -0.470081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.58107064     iterations=    15 aa     -2.35667         1.73785         1.05874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17182109     iterations=    13 aa    -0.524965       -0.800490        0.636035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64125241     iterations=     9 aa    -0.554672         1.49422        -2.37797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18097130     iterations=     9 aa     0.742946        0.293633       -0.544535    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46219343     iterations=    13 aa     -2.35555       -0.985304         1.36221    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.46219343     iterations=     7 aa    -0.745298        -1.07117        -2.25326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17182109     iterations=    23 aa      1.80588         1.26046       -0.412303E-01
guidesymopt> BEST orientation guidesym value     -20.46219343     for aa     -2.003717463        0.8851935559        0.5797028943     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9217271     RMS=    0.4888462115E-02
guidesymcheck> mean and sd:         0.4590846318        0.3258625282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4630772605        0.3334630332 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28068 E=    -119.983493127243     steps=  161 RMS= 0.66435E-02 Markov E=    -119.921727087892     t=     1701.5
guidesymopt> initial guidesym value for identity orientation=    -19.70031207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49964286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20590505     iterations=     7 aa     -2.52813        0.361772        0.581701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20009473     iterations=     7 aa    -0.479361E-01   -0.287051         1.13796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02121146     iterations=    16 aa    -0.475676        0.683893         1.83432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43133348     iterations=    19 aa     0.339616        0.934989        0.866111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83423287     iterations=    12 aa      2.02301        -1.15358         1.72731    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49964286     iterations=    17 aa     -1.11976       -0.845405        -2.59748    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49964286     iterations=    20 aa     0.277044       -0.956581       -0.471788    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49964286     iterations=    17 aa     -2.46357       -0.882429         1.37867    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47858102     iterations=     8 aa     -1.28502        0.537871        -2.18236    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49964286     iterations=    32 aa     0.155408E-01    -1.02888       -0.958762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85477839     iterations=     9 aa      1.31756        -1.85979        0.429059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09675368     iterations=    16 aa    -0.392671         2.55307         1.95324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83423287     iterations=     6 aa     -1.68231        -1.01522       -0.970759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84102027     iterations=    17 aa    -0.776331        -2.84147       -0.568338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99814527     iterations=    11 aa      1.12626        -2.73591        -1.16544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42462085     iterations=    14 aa     -1.76416        -1.58776        0.621185E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49964286     iterations=    14 aa      2.53582         1.26417        -1.51721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20009473     iterations=    15 aa    -0.208262       -0.181227       -0.231435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94448749     iterations=    13 aa     -2.90696       -0.203815        0.161039    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49964286     iterations=    25 aa     0.972603       -0.399805         1.17193    
guidesymopt> BEST orientation guidesym value     -20.49964286     for aa     0.9726029931       -0.3998052452         1.171926279     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9834931     RMS=    0.6643452656E-02
guidesymcheck> mean and sd:         0.4237525013        0.2523088320 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4725240361        0.3918265503 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.8672095279        2.7066421741       -3.6109766367
      60        2.3489636257        2.8808172493       -3.0218512221
guidesymcheck> suggest replacing atom       60 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28069 E=     -119.5761634958 steps=  121 RMS= 0.79343E-02                               t=     1701.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28070 E=     -119.4115108420 steps=  165 RMS= 0.57998E-02                               t=     1701.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28071 E=    -119.892036676405     steps=  153 RMS= 0.65129E-02 Markov E=    -119.983493127243     t=     1701.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28072 E=    -119.973698991799     steps=  165 RMS= 0.70632E-02 Markov E=    -119.983493127243     t=     1701.9
guidesymopt> initial guidesym value for identity orientation=    -19.58621020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44659709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41234862     iterations=    14 aa     -2.45978        -1.20463        0.975926    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19408066     iterations=    13 aa     0.783061         2.15759        0.582663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63339455     iterations=     7 aa     0.435777        -2.77418       -0.773842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41234862     iterations=     8 aa    -0.710260         2.36701       -0.447886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87808251     iterations=    11 aa     -2.06155         1.77013        0.882157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76231867     iterations=    12 aa     0.304009        0.345621        -3.00023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01178796     iterations=    11 aa      1.73507        -1.96811         1.05748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79607837     iterations=    11 aa      1.19015         1.14983         1.65547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63152686     iterations=     8 aa     0.182165        -1.01149        0.421362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75387308     iterations=     9 aa     -1.59832         2.56000        0.338064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31927556     iterations=    11 aa      1.13967        -1.79395       -0.161126    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44659709     iterations=    14 aa     -1.19809        -1.78475        0.212760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79607837     iterations=    20 aa    -0.731982         1.77916        -1.31005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79607837     iterations=    22 aa     -1.56008        0.750802       -0.273514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97741466     iterations=    10 aa     -2.09588       -0.182078        -1.50991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73101266     iterations=    12 aa      1.59969       -0.997031         1.44388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38898636     iterations=    15 aa      2.42214         1.40119        -1.47917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38898636     iterations=    11 aa     -2.45892       -0.964744         1.37520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56983829     iterations=    11 aa     -1.87868       -0.782643E-01    0.880941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31927556     iterations=    11 aa      1.91989       -0.983214        0.465267    
guidesymopt> BEST orientation guidesym value     -20.44659709     for aa     -2.308870061        0.1297628760       -0.9514822276     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9736990     RMS=    0.7063202398E-02
guidesymcheck> mean and sd:         0.4347323981        0.3145842610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1224611305        2.1224611305       -3.3941377854
guidesymcheck> mean and sd:         0.4523321222        0.3801251977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.6319053972        4.7543665276       -3.3941377854
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28073 E=    -119.560177533348     steps=  106 RMS= 0.77650E-02 Markov E=    -119.973698991799     t=     1702.0
guidesymopt> initial guidesym value for identity orientation=    -19.89964495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91232987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74190349     iterations=     8 aa     -1.16591        -2.24787        -1.35113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60960885     iterations=    23 aa     -1.16021        0.702056E-01    -1.63985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60412703     iterations=     8 aa     0.321329         2.56804       -0.842947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48526744     iterations=    13 aa     0.608351         2.34321        -1.00752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74190349     iterations=    13 aa     0.918014         1.13595        -2.62025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43910743     iterations=    14 aa    -0.398150        -1.05285        -1.58129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60412703     iterations=    13 aa     -2.31743        -1.47826         1.04545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98942184     iterations=    12 aa      1.20701       -0.723250       -0.378935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43910743     iterations=     9 aa      1.73024         1.84596        -1.31423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74190349     iterations=    14 aa      2.08318       -0.632885        0.543337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13160348     iterations=     9 aa     0.947538        -2.18641       -0.905618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60960885     iterations=    12 aa    -0.670140       -0.768918        0.911975E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19425908     iterations=    16 aa     0.654576       -0.804522        -1.17066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43910743     iterations=    17 aa     0.636492       -0.774959        0.324344    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91232987     iterations=    10 aa     -2.12545       -0.595254       -0.611311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60960885     iterations=     9 aa     -1.19979        0.694257        -2.43021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05171843     iterations=    13 aa     -1.25553         2.29282        0.659776    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91232987     iterations=    19 aa      2.62934        -1.44496         1.58143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61127818     iterations=    23 aa     -2.00679        -1.13318       -0.152599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04578893     iterations=    14 aa      2.23372        0.106683E-01    -1.65853    
guidesymopt> BEST orientation guidesym value     -20.91232987     for aa     -1.981050509       -0.8980441848       -0.4399369060     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5601775     RMS=    0.7764968451E-02
guidesymcheck> mean and sd:         0.3964446550        0.3170832817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1531502538        2.1531502538       -2.9126929847
guidesymcheck> mean and sd:         0.4208908390        0.3139917407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3690599178        1.6397881036       -2.9872907007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28074 E=    -119.514759459886     steps=  107 RMS= 0.70012E-02 Markov E=    -119.560177533348     t=     1702.1
guidesymopt> initial guidesym value for identity orientation=    -19.86206675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55122947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16342667     iterations=    15 aa     -1.32285        -1.19288        0.747294    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55122947     iterations=     9 aa     -2.39140        0.579288        -1.15631    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63920880     iterations=    14 aa     -1.24355        -2.26487        -1.35119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94209971     iterations=     8 aa      2.95930        0.953800       -0.290913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84089592     iterations=    12 aa     0.374445       -0.652731        -2.41638    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63920880     iterations=    13 aa    -0.904941        0.429307        0.548259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33246786     iterations=     9 aa    -0.955484       -0.458925       -0.702724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33246786     iterations=    16 aa      1.89617        0.981712       -0.425441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88876205     iterations=     9 aa    -0.208479        -2.71757       -0.516533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16342667     iterations=     6 aa      1.41594       -0.398515       -0.817791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42551456     iterations=    10 aa    -0.965390       -0.974451        -2.66857    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63920880     iterations=    13 aa     0.913172        -1.99058       -0.457623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42551456     iterations=    13 aa      1.13017        0.444111         2.23703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11710710     iterations=    15 aa    -0.632882         2.50301        0.739564    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63920880     iterations=     9 aa    -0.935071        0.376105        0.658917    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63920880     iterations=    14 aa     -1.10079       -0.705130         2.34720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30243511     iterations=    10 aa      1.94299        -1.92204        -1.33354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98597051     iterations=    16 aa     -1.78482         1.26016       -0.381840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33246786     iterations=    27 aa      1.08518        -1.06581         2.66781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91636611     iterations=    10 aa     -2.13388         1.23245       -0.213592    
guidesymopt> BEST orientation guidesym value     -20.63920880     for aa     -1.243545487        -2.264870059        -1.351185441     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5147595     RMS=    0.7001172335E-02
guidesymcheck> mean and sd:         0.4391936399        0.3305543774 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442343789        0.3400729230 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.7083814868        2.3992581746       -3.3953837623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28075 E=    -118.626282051884     steps=  192 RMS= 0.78509E-02 Markov E=    -119.514759459886     t=     1702.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28076 E=    -118.767112485157     steps=  172 RMS= 0.61953E-02 Markov E=    -119.514759459886     t=     1702.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28077 E=    -118.277205534853     steps=  121 RMS= 0.64268E-02 Markov E=    -119.514759459886     t=     1702.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28078 E=    -118.513887615243     steps=  119 RMS= 0.75825E-02 Markov E=    -119.514759459886     t=     1702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28079 E=    -119.354755455230     steps=  116 RMS= 0.70105E-02 Markov E=    -119.514759459886     t=     1702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28080 E=    -119.633149447378     steps=  128 RMS= 0.73383E-02 Markov E=    -119.514759459886     t=     1702.6
guidesymopt> initial guidesym value for identity orientation=    -19.55249579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27736095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08079645     iterations=     8 aa    -0.892521       -0.820284        -3.04077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97881112     iterations=     8 aa     -1.43325       -0.755783        0.569052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83878391     iterations=     9 aa     -2.58476       -0.183640        -1.44365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67990332     iterations=     6 aa      1.77379        0.805216        -1.27131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01194659     iterations=    16 aa     0.291346         2.87356        0.279975    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39163381     iterations=    18 aa     0.653219         1.20711        -2.29072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08079645     iterations=     8 aa     0.894915E-01   -0.815744        -1.33730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08103305     iterations=    15 aa     -1.33670        0.766407        -2.36269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94433409     iterations=    11 aa      2.24804         1.15421         2.12621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08103305     iterations=    13 aa    -0.336270        -1.12069        0.745004    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.39163381     iterations=    10 aa    -0.349740         1.02563       -0.856036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72089594     iterations=    20 aa     0.959680        -1.40446        -1.16891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08103305     iterations=    16 aa     0.500482         1.99091        0.589631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68001911     iterations=     9 aa      1.15776         1.28455         1.74802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27736095     iterations=    17 aa     0.714692       -0.681769        0.294834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37480358     iterations=    14 aa      1.03261       -0.770793E-01    -1.52766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68001911     iterations=     9 aa    -0.999421E-01    -1.88926        -2.08763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72089594     iterations=     8 aa     0.333496        -1.87907        -1.76469    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39163381     iterations=    10 aa      1.01469         1.14809        -2.65281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27736095     iterations=    12 aa     0.732137       -0.664940        0.339752    
guidesymopt> BEST orientation guidesym value     -20.39163381     for aa    -0.3497396816         1.025626940       -0.8560363099     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6331494     RMS=    0.7338339058E-02
guidesymcheck> mean and sd:         0.4879997596        0.4071887307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.1929629076        2.1929629076       -3.1696203989
guidesymcheck> mean and sd:         0.4601032843        0.3931967696 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.6589518758        4.1427173021       -3.8340979675
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28081 E=    -120.162684786704     steps=   97 RMS= 0.63637E-02 Markov E=    -119.633149447378     t=     1702.7
guidesymopt> initial guidesym value for identity orientation=    -19.80379260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90003543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42699053     iterations=    16 aa     -2.47792       -0.467076         1.12692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28526736     iterations=    16 aa     0.720105        -1.56759        -1.99955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22009773     iterations=    15 aa      1.43302        -2.05278        0.934922    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54910930     iterations=     9 aa     -1.19565        -2.20231        -1.42396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14430196     iterations=    13 aa     0.243076       -0.801204        0.154185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04335374     iterations=    17 aa     -1.44970        0.178688        -2.16383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46197457     iterations=     7 aa     0.614447         1.97614        0.580745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46197457     iterations=    11 aa     -1.05962       -0.448270       -0.723396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14614279     iterations=    18 aa     0.332646        0.175766E-01     3.07726    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68880653     iterations=    18 aa     0.999840       -0.488268        -2.13517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02280050     iterations=    10 aa    -0.544664         1.47365        0.714539E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68880653     iterations=    10 aa     -2.19507       -0.648463       -0.446549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54910930     iterations=    13 aa      2.08384       -0.496003        0.627431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42699053     iterations=    12 aa     -1.67816         1.47616        0.244082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06070766     iterations=    12 aa      1.69513         1.01552        -1.57742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46197457     iterations=    14 aa     0.236734        -1.26851         1.66937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07060666     iterations=    15 aa    -0.867945        -2.31580        -1.84704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25295449     iterations=    10 aa      1.26176       -0.617182         1.26518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42699053     iterations=    14 aa      1.08860         2.24342        -1.08537    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14614279     iterations=    10 aa     0.229881       -0.117440         2.03555    
guidesymopt> BEST orientation guidesym value     -20.68880653     for aa     -2.195067278       -0.6484630730       -0.4465490027     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1626848     RMS=    0.6363713231E-02
guidesymcheck> mean and sd:         0.4699194803        0.3756306972 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6755180809        1.6755180809       -2.5706220240
guidesymcheck> mean and sd:         0.4160723872        0.3026187522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5318315003        2.2015697399       -3.4528264324
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28082 E=    -120.162559184334     steps=   55 RMS= 0.58020E-02 Markov E=    -120.162684786704     t=     1702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28083 E=    -120.162102780227     steps=   77 RMS= 0.75271E-02 Markov E=    -120.162559184334     t=     1702.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28084 E=    -119.711517813642     steps=   81 RMS= 0.51942E-02 Markov E=    -120.162102780227     t=     1702.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28085 E=    -117.649219815171     steps=   74 RMS= 0.65896E-02 Markov E=    -120.162102780227     t=     1702.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28086 E=    -119.571393718482     steps=  128 RMS= 0.68941E-02 Markov E=    -120.162102780227     t=     1703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28087 E=    -119.348496716502     steps=  140 RMS= 0.57958E-02 Markov E=    -120.162102780227     t=     1703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28088 E=    -119.548042079270     steps=   79 RMS= 0.77760E-02 Markov E=    -120.162102780227     t=     1703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28089 E=    -119.442793187166     steps=   89 RMS= 0.77272E-02 Markov E=    -120.162102780227     t=     1703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28090 E=    -119.532365681203     steps=  148 RMS= 0.76297E-02 Markov E=    -120.162102780227     t=     1703.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28091 E=    -119.155561093301     steps=  109 RMS= 0.71385E-02 Markov E=    -120.162102780227     t=     1703.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28092 E=    -119.762246550490     steps=  109 RMS= 0.64587E-02 Markov E=    -120.162102780227     t=     1703.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28093 E=    -119.565252740548     steps=   66 RMS= 0.71487E-02 Markov E=    -120.162102780227     t=     1703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28094 E=    -119.680521488023     steps=  154 RMS= 0.69214E-02 Markov E=    -120.162102780227     t=     1703.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28095 E=    -119.141724012615     steps=   86 RMS= 0.77538E-02 Markov E=    -120.162102780227     t=     1703.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28096 E=    -119.005360697778     steps=   80 RMS= 0.75517E-02 Markov E=    -120.162102780227     t=     1703.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28097 E=    -120.162810678500     steps=   57 RMS= 0.63846E-02 Markov E=    -120.162102780227     t=     1703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28098 E=    -120.134094884807     steps=  156 RMS= 0.60256E-02 Markov E=    -120.162810678500     t=     1703.7
guidesymopt> initial guidesym value for identity orientation=    -19.98606857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54211734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98240742     iterations=    13 aa     0.428809       -0.313806        0.340411    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54211734     iterations=    10 aa     0.344404        -1.13306         2.26735    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54211734     iterations=    17 aa    -0.161866        -1.00174         1.45540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98240742     iterations=     9 aa     0.447963         2.72623       -0.598450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11028978     iterations=     8 aa     0.173562       -0.655032       -0.149862    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54211734     iterations=    17 aa    -0.762126       -0.513320       -0.539972E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00141025     iterations=    15 aa     -1.37066       -0.224371       -0.178370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00141025     iterations=    16 aa    -0.961401        -1.09321        0.960602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26184199     iterations=    13 aa     -1.29524        -2.68519         1.50205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31450748     iterations=    16 aa     0.477680         1.02104        -1.80332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36869609     iterations=    10 aa      2.06010         1.70775         1.51079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36869609     iterations=     8 aa    -0.439643        0.950684       -0.597490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36869609     iterations=    16 aa     0.532123E-01     1.14015        -1.45864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16315194     iterations=    10 aa     -3.26956        0.562852        0.362465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14279710     iterations=    14 aa    -0.374267        -2.06946         1.80892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14279710     iterations=    13 aa    -0.339622        -2.08875         1.82915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36869609     iterations=     9 aa    -0.865142        0.573597        0.406388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11028978     iterations=     9 aa     -2.44857        0.925854        0.705752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26184199     iterations=    21 aa     -2.30947       -0.590465        0.974935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17833869     iterations=     8 aa    -0.222588         1.64111        0.161127    
guidesymopt> BEST orientation guidesym value     -20.54211734     for aa     0.3444037869        -1.133063298         2.267349279     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1340949     RMS=    0.6025598864E-02
guidesymcheck> mean and sd:         0.5055422003        0.4018245743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8114485115        1.8114485115       -3.1154417331
guidesymcheck> mean and sd:         0.4803751765        0.3574922445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7234416930        2.1512045907       -3.1706358741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28099 E=    -119.581288765183     steps=  160 RMS= 0.74281E-02 Markov E=    -120.134094884807     t=     1703.8
guidesymopt> initial guidesym value for identity orientation=    -19.94933624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74128247    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74128247     iterations=    19 aa    -0.430914         2.59341         1.18918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62730552     iterations=    20 aa    -0.637488         1.06383         2.39142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11895811     iterations=    18 aa      3.03274        0.820801        0.165841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03935349     iterations=     9 aa    -0.636935        -1.20811       -0.286691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11603715     iterations=    10 aa     -1.37312        -1.14749       -0.851700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38427906     iterations=    11 aa    -0.239995E-01     1.30956        -1.33018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90132157     iterations=     9 aa    -0.888494         2.87347       -0.779638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11603715     iterations=     9 aa     0.592064        -1.70314        0.919873    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11603715     iterations=     9 aa    -0.925498         1.31638         1.46064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03935349     iterations=     8 aa     -1.58997         1.39954         1.57283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38427906     iterations=    12 aa    -0.263873E-01     1.30895        -1.32707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92003188     iterations=     8 aa      1.35805         1.43617         1.03626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11603715     iterations=     8 aa      1.42555        0.679050        -1.34574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05249848     iterations=     7 aa      2.06855        0.654956         1.83059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13198464     iterations=    18 aa     0.735504E-01     1.62190         1.58705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19029295     iterations=    11 aa     -2.21660        0.453570         1.08875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27735970     iterations=     9 aa      2.05673         1.80990        -1.69663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27735970     iterations=    21 aa     -1.67403         1.15953        0.209809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05249848     iterations=    15 aa      2.02047        0.218425         1.60058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62730552     iterations=    22 aa     0.225870E-01     1.01992         1.39572    
guidesymopt> BEST orientation guidesym value     -20.74128247     for aa    -0.4309135081         2.593413654         1.189178358     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5812888     RMS=    0.7428069528E-02
guidesymcheck> mean and sd:         0.4599190187        0.4563931173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2107099754        2.2107099754       -3.3317062069
guidesymcheck> mean and sd:         0.4765789854        0.5148569233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.9623777146        3.5852390636       -3.8109745528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28100 E=    -119.431788166986     steps=  190 RMS= 0.76890E-02 Markov E=    -119.581288765183     t=     1703.9
guidesymopt> initial guidesym value for identity orientation=    -20.18571309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58260774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18451555     iterations=     7 aa     -1.43412       -0.562617E-01    -2.26101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14915994     iterations=    11 aa     -1.18936        -2.22492        0.328456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51215867     iterations=     8 aa    -0.863828        0.229065         1.65166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45364915     iterations=     7 aa     0.396869       -0.910110       -0.479995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21739279     iterations=    15 aa      1.72426         2.56616        0.723231E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20359851     iterations=    19 aa     -1.69251        0.506895         2.08154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21400507     iterations=    20 aa      1.31082       -0.389038       -0.990700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18451555     iterations=     9 aa    -0.565965       -0.957974       -0.538306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21739279     iterations=    12 aa    -0.559505E-01   -0.418991E-01    0.848748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13361545     iterations=     8 aa     0.402010         1.45255        -1.17579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21400507     iterations=    13 aa     -1.17116         1.97271        -1.69421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12891487     iterations=     9 aa     -1.45440        0.837234       -0.687309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21739279     iterations=     9 aa      2.41626        -1.93899       -0.819620E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58260774     iterations=    12 aa    -0.877743        0.391030        0.726206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21739279     iterations=     8 aa     -2.30070        -2.22256       -0.567102E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34063080     iterations=    10 aa     0.692608        0.772543        0.515953E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12891487     iterations=     8 aa     -1.09544         1.42565        -1.26287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34063080     iterations=     9 aa     0.726120        -2.26547         1.19094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41715479     iterations=    12 aa     0.328846        0.936991         1.18497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05035156     iterations=     7 aa     -1.31202         1.02892        -1.21589    
guidesymopt> BEST orientation guidesym value     -20.58260774     for aa    -0.8777433785        0.3910298896        0.7262058476     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.4317882     RMS=    0.7688955766E-02
guidesymcheck> mean and sd:         0.4845253390        0.3172365880 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4714438289        0.3268719095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28101 E=    -119.536160162805     steps=   82 RMS= 0.59083E-02 Markov E=    -119.431788166986     t=     1704.0
guidesymopt> initial guidesym value for identity orientation=    -20.29890047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33949694    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63632353     iterations=    20 aa      2.42068        0.595125         1.09286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31319109     iterations=    12 aa      1.85221       -0.583463        0.677315E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42118711     iterations=    12 aa    -0.153612        -2.57054        -1.23986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22358118     iterations=    11 aa      2.21231         1.97597       -0.205165    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14483192     iterations=    10 aa    -0.509688       -0.696564        0.807461    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14483192     iterations=    12 aa    -0.794623       -0.278519       -0.323881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52141785     iterations=    14 aa     0.369844        0.923857         1.07333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54416035     iterations=    23 aa      2.34222        -1.66572         1.58108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60328726     iterations=     7 aa     -2.39074       -0.782616         1.21698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52141785     iterations=    17 aa     -2.18841         1.16918        -1.12671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54416035     iterations=     8 aa     -1.90442        -1.00057       -0.382591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46096456     iterations=    11 aa     0.877268        0.655544E-01    -1.57397    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14483192     iterations=    12 aa      1.46467         1.81928        0.389408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47857147     iterations=     8 aa     -1.77113       -0.484368        -1.96562    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14483192     iterations=    12 aa     -1.00619         2.58288         1.22295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60328726     iterations=    10 aa     -2.13815        -1.77877         1.45046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47857147     iterations=    14 aa    -0.853304         1.53180        0.811338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46096456     iterations=    10 aa     -2.01359        -1.27201       -0.334307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47857147     iterations=     8 aa      1.02960         1.43219       -0.868702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19508961     iterations=     9 aa     -1.65915       -0.425692E-01     1.83116    
guidesymopt> BEST orientation guidesym value     -21.14483192     for aa    -0.7946226224       -0.2785186260       -0.3238807610     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5361602     RMS=    0.5908348146E-02
guidesymcheck> mean and sd:         0.3754740767        0.3382202526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5061178438        1.5061178438       -3.4281362695
guidesymcheck> mean and sd:         0.4034522752        0.3892527018 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.5934381194        2.2593783903       -3.6933091641
      62        1.7817564437        2.7377824007       -3.3958700044
guidesymcheck> suggest replacing atom       62 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28102 E=     -118.3915883264 steps=   58 RMS= 0.60971E-02                               t=     1704.1
guidesymcheck> suggest replacing atom        4 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28103 E=     -119.5297617600 steps=   86 RMS= 0.62364E-02                               t=     1704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28104 E=    -119.043773771788     steps=   94 RMS= 0.76704E-02 Markov E=    -119.536160162805     t=     1704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28105 E=    -119.446052452014     steps=  116 RMS= 0.75122E-02 Markov E=    -119.536160162805     t=     1704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28106 E=    -119.451662759236     steps=   84 RMS= 0.77888E-02 Markov E=    -119.536160162805     t=     1704.3
guidesymopt> initial guidesym value for identity orientation=    -20.17217911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77301145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75841158     iterations=    14 aa     0.376275        0.876111        0.903598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35887237     iterations=     7 aa    -0.845301       -0.890397       -0.859801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47109551     iterations=    12 aa     -1.26596       -0.834702         1.78093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27110924     iterations=    16 aa     0.414124       -0.165043         2.90273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75841158     iterations=    12 aa    -0.336214         1.10664         2.17023    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51485288     iterations=    20 aa     -1.44963       -0.140193         1.22924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47109551     iterations=    15 aa      1.81449         1.09153         1.34285    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86887735     iterations=    11 aa     -1.04694       -0.195823         1.90606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67800777     iterations=    19 aa      1.26260        0.883563E-01    -1.41678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21161751     iterations=    13 aa      1.42174        0.997026       -0.550282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80779245     iterations=    11 aa     0.637206        -1.04110         2.53348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27110924     iterations=    13 aa     -1.51925         2.49092        0.326871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47048307     iterations=    12 aa     0.549900        -2.29828       -0.395642E-03
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51212814     iterations=     6 aa     0.286994E-01     3.10816        0.209537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75841158     iterations=    10 aa    -0.864467        -2.11029        0.545002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67800777     iterations=     9 aa     -1.78710       -0.962993       -0.487766    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86887735     iterations=     9 aa     -1.65614        -2.12632        -1.27161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77301145     iterations=    30 aa      3.03205         1.12834        -1.40806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40439366     iterations=     8 aa     -1.19042        0.633297       -0.963176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29866147     iterations=     8 aa    -0.557516         2.00172        -1.44929    
guidesymopt> BEST orientation guidesym value     -20.86887735     for aa     -1.046939767       -0.1958233274         1.906058118     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4516628     RMS=    0.7788838939E-02
guidesymcheck> mean and sd:         0.5254800655        0.4318020463 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.9229898366        1.9229898366       -3.2120120128
      37        2.0150034739        2.0150034739       -3.3110455244
guidesymcheck> suggest replacing atom       37 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28107 E=     -119.8166677552 steps=  129 RMS= 0.67715E-02                               t=     1704.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28108 E=     -119.8490322923 steps=  144 RMS= 0.65588E-02                               t=     1704.5
guidesymcheck> mean and sd:         0.4930423279        0.3736208101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6605148200        1.9154506620       -3.4717476662
guidesymcheck> new minimum improves the energy from     -119.4516628     to     -119.8490323    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28109 E=    -119.643320695224     steps=   72 RMS= 0.73853E-02 Markov E=    -119.849032292324     t=     1704.5
guidesymopt> initial guidesym value for identity orientation=    -20.39847268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52618988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80539803     iterations=    10 aa     0.137248        -1.30700        0.460183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47272249     iterations=    10 aa     0.985141         1.86989         1.37085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79043457     iterations=    15 aa      1.01363        0.342000         1.98435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53050427     iterations=    13 aa     0.821886         1.00110         1.19643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53717207     iterations=     8 aa     0.187311         2.01382         1.93670    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80539803     iterations=     8 aa     -1.35107       -0.638208        -1.61494    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87126589     iterations=    28 aa     0.873536       -0.411448        0.943373    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97713477     iterations=    11 aa     -1.42073        -1.74485        0.310104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91846356     iterations=     9 aa      2.12340        -1.82875        -1.29591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87126589     iterations=    21 aa     -1.82365         1.29972        0.363594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55573523     iterations=     8 aa     0.354453       -0.200574        0.926475E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63122396     iterations=    16 aa     -1.03191       -0.387397        -1.17267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31968828     iterations=    10 aa      1.59527         1.05717        -2.05129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42374163     iterations=    15 aa      2.93246       -0.319062E-01    0.987231    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97713477     iterations=    20 aa      2.82688        -1.57730         1.41843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79043457     iterations=    23 aa    -0.820790         2.15056       -0.480706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37733983     iterations=    11 aa     0.242656         2.82820        0.541951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39924474     iterations=     8 aa      1.78617       -0.345201        0.834245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87126589     iterations=    18 aa      2.19435         1.70496        -1.38734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52618988     iterations=     4 aa     0.142794        0.213583E-01    -2.18994    
guidesymopt> BEST orientation guidesym value     -20.97713477     for aa      2.826877882        -1.577295336         1.418426042     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8490323     RMS=    0.7385306800E-02
guidesymcheck> mean and sd:         0.4381144303        0.2792551717 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644242309        0.3292792234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6237274926        2.5326678814       -3.5422558814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28110 E=    -120.383022339834     steps=  101 RMS= 0.53692E-02 Markov E=    -119.849032292324     t=     1704.6
guidesymopt> initial guidesym value for identity orientation=    -20.41871874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04580618    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93067702     iterations=    21 aa     -1.45518        -2.18439        -1.23533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65556754     iterations=    11 aa      1.52781         2.43955        0.146758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00663372     iterations=    15 aa      1.67937         1.17853        -1.05132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86961342     iterations=    10 aa    -0.546362E-01    -1.14082        -1.26187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93067702     iterations=    10 aa    -0.536775        0.735914       -0.141813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38055815     iterations=     7 aa    -0.417657E-01   -0.503950        -2.38105    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10615518     iterations=     9 aa    -0.989121       -0.261702       -0.887276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04580618     iterations=     9 aa     0.962456       -0.481953        -2.24151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65556754     iterations=     7 aa    -0.309104        0.854621E-01    -1.80440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58277668     iterations=    11 aa      1.23342        0.863366         2.07624    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10615518     iterations=    11 aa    -0.371786       -0.948183        0.830608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86961342     iterations=    10 aa    -0.141521         2.15972       -0.702380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49365821     iterations=     8 aa    -0.552910        -1.67860       -0.948648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38055815     iterations=     8 aa     0.184129       -0.381504        -1.33644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93623272     iterations=     8 aa    -0.987677        0.297797        0.816936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04580618     iterations=    11 aa     0.554801        0.638993        0.206161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38229032     iterations=    10 aa      1.25117        0.897485        -1.54235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65556754     iterations=    11 aa     0.287518         2.92481        0.305071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86961342     iterations=     8 aa     -1.37655         1.56574        0.816598E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93623272     iterations=    13 aa    -0.614286        -2.34419        -1.17173    
guidesymopt> BEST orientation guidesym value     -21.10615518     for aa    -0.9891211759       -0.2617018587       -0.8872761073     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3830223     RMS=    0.5369180140E-02
guidesymcheck> mean and sd:         0.4713441872        0.3467091983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5876570042        1.5876570042       -2.2907937953
guidesymcheck> mean and sd:         0.4594285280        0.3395758667 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28111 E=    -120.596753581431     steps=  266 RMS= 0.61827E-02 Markov E=    -120.383022339834     t=     1704.8
guidesymopt> initial guidesym value for identity orientation=    -19.86188598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40191447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19457069     iterations=    10 aa     -1.10359        0.163343        0.620538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98771537     iterations=     6 aa      2.48430       -0.631471        0.233183    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48614144     iterations=    17 aa      1.46480         1.66506        0.272501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40191447     iterations=    11 aa    -0.408100        -1.14608        -2.06651    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48614144     iterations=    18 aa    -0.810295       -0.472995       -0.140314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19457069     iterations=     9 aa    -0.512562         1.04335        -1.10916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40191447     iterations=    17 aa     -2.23563        -1.20774         1.29854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74314622     iterations=     7 aa    -0.756069         1.46518       -0.522009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96202702     iterations=    11 aa     -1.47943        0.534466       -0.188197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09934226     iterations=    10 aa     -1.67768        -1.28721        0.229790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90133037     iterations=     8 aa     0.336296        0.440091         1.67832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18142735     iterations=    10 aa     0.789707       -0.397011         1.12325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18142735     iterations=    14 aa    -0.867945       -0.743822        -2.52604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39686416     iterations=    18 aa     -1.38877        -1.86234        0.132873    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48614144     iterations=    14 aa    -0.715071       -0.608437        0.186664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40191447     iterations=     7 aa     0.365452         2.34451        -1.04143    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.48614144     iterations=    13 aa      2.30539       -0.473902       -0.860585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14243951     iterations=    11 aa     0.690792         1.24774        -2.26456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39686416     iterations=    11 aa     0.857973        -2.44733         1.01237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18142735     iterations=     8 aa    -0.489557E-01     2.35801       -0.488144    
guidesymopt> BEST orientation guidesym value     -20.48614144     for aa    -0.7150713665       -0.6084373516        0.1866642664     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5967536     RMS=    0.6182713235E-02
guidesymcheck> mean and sd:         0.5380451841        0.5018905027 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        2.1795028500        2.1795028500       -3.1541741588
       4        3.0264712070        3.0264712070       -3.4337814314
guidesymcheck> suggest replacing atom        4 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28112 E=     -119.7603962297 steps=   83 RMS= 0.71965E-02                               t=     1704.9
guidesymcheck> suggest replacing atom       56 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28113 E=     -120.3699562319 steps=   54 RMS= 0.58678E-02                               t=     1704.9
guidesymcheck> mean and sd:         0.5142718315        0.3822329055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8146731048        4.8411443118       -3.3593126787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28114 E=    -120.369999202735     steps=   77 RMS= 0.68986E-02 Markov E=    -120.596753581431     t=     1705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28115 E=    -120.315281617596     steps=   78 RMS= 0.64260E-02 Markov E=    -120.596753581431     t=     1705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28116 E=    -119.537311193504     steps=   80 RMS= 0.78250E-02 Markov E=    -120.596753581431     t=     1705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28117 E=    -119.616110409081     steps=   89 RMS= 0.67286E-02 Markov E=    -120.596753581431     t=     1705.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28118 E=    -119.504103707379     steps=  159 RMS= 0.73666E-02 Markov E=    -120.596753581431     t=     1705.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28119 E=    -120.602743369309     steps=   76 RMS= 0.79271E-02 Markov E=    -120.596753581431     t=     1705.2
guidesymopt> initial guidesym value for identity orientation=    -19.84715221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51692002    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37727052     iterations=    19 aa     0.930141         2.32135        -1.25588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02700796     iterations=    10 aa    -0.877827        0.641821         2.31345    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51692002     iterations=    15 aa     0.651189         2.21764        0.675864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07427973     iterations=    15 aa    -0.686996         1.81275        -1.96477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03410053     iterations=     7 aa      1.29740       -0.184260        -1.99045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04307140     iterations=     9 aa     -1.56088         1.28441         1.49842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00085384     iterations=    13 aa     -1.88988        0.691016         1.45484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26729887     iterations=     9 aa     0.791535        -2.47487        0.966115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36139248     iterations=    11 aa    -0.260183E-01    -2.07447        0.339597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29150190     iterations=    12 aa    -0.874750       -0.800906       -0.143213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92459892     iterations=     9 aa     0.102363        -1.08279        0.505837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20957473     iterations=     9 aa      1.02922       -0.284431E-02     1.90235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36139248     iterations=    11 aa      1.28044        -1.84744         1.05545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13112985     iterations=     9 aa     0.725578        -1.49666        0.402581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22753003     iterations=    10 aa     -1.13050       -0.435426         1.48937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26729887     iterations=    10 aa     0.656579        0.462263       -0.356180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51692002     iterations=    24 aa    -0.513828       -0.783411        0.623364    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51692002     iterations=    13 aa     -1.01508        0.424810        -1.92625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26729887     iterations=    12 aa      1.74014        -2.19847         1.17257    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51692002     iterations=     9 aa    -0.292668         2.45202         1.05275    
guidesymopt> BEST orientation guidesym value     -20.51692002     for aa     0.6511885794         2.217639255        0.6758640628     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6027434     RMS=    0.7927113415E-02
guidesymcheck> mean and sd:         0.4827550375        0.3397152426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6138335198        1.6138335198       -3.4721364327
guidesymcheck> mean and sd:         0.5210661872        0.4309438668 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.9092974291        2.5862418591       -3.0813253414
       4        2.2285496386        3.8423831585       -3.4721364327
guidesymcheck> suggest replacing atom        4 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28120 E=     -119.7465543993 steps=  103 RMS= 0.79376E-02                               t=     1705.3
guidesymcheck> suggest replacing atom       56 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28121 E=     -120.3698683153 steps=   62 RMS= 0.59143E-02                               t=     1705.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28122 E=    -120.330654870553     steps=   64 RMS= 0.59324E-02 Markov E=    -120.602743369309     t=     1705.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28123 E=    -119.637159456004     steps=   81 RMS= 0.72805E-02 Markov E=    -120.602743369309     t=     1705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28124 E=    -120.480143116295     steps=   62 RMS= 0.65377E-02 Markov E=    -120.602743369309     t=     1705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28125 E=    -120.401125457686     steps=  121 RMS= 0.67189E-02 Markov E=    -120.602743369309     t=     1705.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28126 E=    -120.541701558470     steps=   69 RMS= 0.69589E-02 Markov E=    -120.602743369309     t=     1705.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28127 E=    -119.424139264758     steps=   88 RMS= 0.74487E-02 Markov E=    -120.602743369309     t=     1705.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28128 E=    -119.697343091146     steps=   76 RMS= 0.64635E-02 Markov E=    -120.602743369309     t=     1705.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28129 E=    -118.649203712918     steps=   89 RMS= 0.59978E-02 Markov E=    -120.602743369309     t=     1705.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28130 E=    -120.603329765267     steps=   81 RMS= 0.77061E-02 Markov E=    -120.602743369309     t=     1705.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28131 E=    -119.790707721572     steps=   85 RMS= 0.76713E-02 Markov E=    -120.603329765267     t=     1705.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28132 E=    -119.983158947153     steps=  184 RMS= 0.75153E-02 Markov E=    -120.603329765267     t=     1705.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28133 E=    -119.991731884719     steps=   86 RMS= 0.74091E-02 Markov E=    -120.603329765267     t=     1706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28134 E=    -120.394682299435     steps=   76 RMS= 0.63809E-02 Markov E=    -120.603329765267     t=     1706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28135 E=    -119.621143349069     steps=   74 RMS= 0.57028E-02 Markov E=    -120.603329765267     t=     1706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28136 E=    -118.915270040049     steps=  136 RMS= 0.61253E-02 Markov E=    -120.603329765267     t=     1706.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28137 E=    -118.914727221684     steps=  174 RMS= 0.59215E-02 Markov E=    -120.603329765267     t=     1706.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28138 E=    -120.602930247093     steps=   60 RMS= 0.72213E-02 Markov E=    -120.603329765267     t=     1706.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28139 E=    -119.652818997054     steps=   71 RMS= 0.52671E-02 Markov E=    -120.602930247093     t=     1706.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28140 E=    -120.245911610314     steps=  134 RMS= 0.78975E-02 Markov E=    -120.602930247093     t=     1706.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28141 E=    -118.440372558535     steps=   85 RMS= 0.71150E-02 Markov E=    -120.602930247093     t=     1706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28142 E=    -120.395075141193     steps=   90 RMS= 0.66625E-02 Markov E=    -120.602930247093     t=     1706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28143 E=    -119.259643131676     steps=  140 RMS= 0.78317E-02 Markov E=    -120.602930247093     t=     1706.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28144 E=    -119.631891743035     steps=  108 RMS= 0.73220E-02 Markov E=    -120.602930247093     t=     1706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28145 E=    -118.978258733621     steps=   90 RMS= 0.61604E-02 Markov E=    -120.602930247093     t=     1706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28146 E=    -119.221124274554     steps=   86 RMS= 0.70717E-02 Markov E=    -120.602930247093     t=     1706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28147 E=    -119.870638493711     steps=  115 RMS= 0.58834E-02 Markov E=    -120.602930247093     t=     1706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28148 E=    -120.599642048878     steps=   58 RMS= 0.78503E-02 Markov E=    -120.602930247093     t=     1706.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.84796954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07833896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21219245     iterations=    12 aa    -0.456625         1.70360        -2.17071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24987205     iterations=     7 aa    -0.489887         1.18230         2.36684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22743418     iterations=     9 aa     0.227187        -1.11316        -1.28305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94952161     iterations=    13 aa     -1.23941         1.75394        -1.37384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94952161     iterations=     9 aa      1.23102        0.321332        0.267593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88153405     iterations=    15 aa     0.730206         1.81197       -0.376453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05173601     iterations=    10 aa     0.179076        -2.60667        0.259521    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.24987205     iterations=    10 aa     -2.29681        0.484833       -0.927508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07833896     iterations=    10 aa     0.878988E-01    0.668822        -2.04799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21911403     iterations=    13 aa    -0.509344         2.57155        0.758781    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14434532     iterations=     8 aa     0.881637        -1.85486       -0.784984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98772249     iterations=    11 aa    -0.720766         2.73468       -0.392326    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58521961     iterations=    12 aa     -1.00972        0.478449        -1.99405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92897889     iterations=    11 aa     0.428883        -1.64984        -1.64397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22743418     iterations=    13 aa    -0.736568         2.03753       -0.673827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30055219     iterations=    10 aa    -0.878078        -2.29315        -1.01468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20982878     iterations=    10 aa     -1.49740         1.71962        0.194845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07468776     iterations=     5 aa    -0.124574       -0.135907E-01    0.199842    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58521961     iterations=    12 aa     0.129454        -1.09122         1.91106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76082151     iterations=     8 aa    -0.465332       -0.496416        -1.69063    
guidesymopt> BEST orientation guidesym value     -20.58521961     for aa     -1.009718142        0.4784491536        -1.994054631     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5996420     RMS=    0.7850287883E-02
guidesymcheck> mean and sd:         0.4979130355        0.3855537031 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.1991113571        2.1991113571       -3.0635062066
guidesymcheck> mean and sd:         0.4629858014        0.2963507482 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28149 E=    -119.795182188212     steps=   77 RMS= 0.76597E-02 Markov E=    -120.599642048878     t=     1706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28150 E=    -120.604304978121     steps=   85 RMS= 0.73754E-02 Markov E=    -120.599642048878     t=     1707.0
guidesymopt> initial guidesym value for identity orientation=    -19.84028446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07428791    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.07428791     iterations=     8 aa    -0.596401        -2.75260       -0.736298    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.07479959     iterations=    11 aa      2.13559         2.16297        0.128698    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25118426     iterations=    14 aa     -1.96416        -1.64214         1.43227    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25118426     iterations=    17 aa     -2.16713        -1.02436         1.22545    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25118426     iterations=     9 aa     0.270523        -1.07923        -1.19451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87923233     iterations=    11 aa    -0.197286         1.40606       -0.452288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19459948     iterations=    10 aa      2.73665       -0.432430        0.510917E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.25118426     iterations=    12 aa    -0.154166         2.26298       -0.965337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95174450     iterations=     9 aa    -0.715354        -1.94521        0.279234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09539982     iterations=     8 aa     0.398127       -0.713865        -1.81057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06456559     iterations=    16 aa     -2.75860        0.524581        -1.20020    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53727606     iterations=    12 aa      2.23115        0.354363       -0.524601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87923233     iterations=     9 aa      1.38854         1.14244        -2.04407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96114551     iterations=     9 aa      1.40563        0.757792         1.20719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01730087     iterations=    11 aa     -1.54247        0.699602         1.55780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21436425     iterations=    14 aa      1.47713       -0.130054        -2.42375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99962811     iterations=     8 aa     0.733550E-01   -0.648666        -2.77312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07479959     iterations=     8 aa    -0.273203E-01   -0.176514         2.65685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02399905     iterations=    10 aa    -0.108446        0.649343        0.856702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01730087     iterations=    16 aa     0.909653        -1.44153        0.609904    
guidesymopt> BEST orientation guidesym value     -20.53727606     for aa      2.231149934        0.3543626288       -0.5246007199     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6043050     RMS=    0.7375431373E-02
guidesymcheck> mean and sd:         0.4736530733        0.3126214096 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4993352224        0.3908100274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.2214034235        2.8449794670       -3.0939369262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28151 E=    -119.074887467852     steps=   86 RMS= 0.56560E-02 Markov E=    -120.604304978121     t=     1707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28152 E=    -120.166389655697     steps=  109 RMS= 0.64998E-02 Markov E=    -120.604304978121     t=     1707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28153 E=    -120.283997247096     steps=   94 RMS= 0.72782E-02 Markov E=    -120.604304978121     t=     1707.2
guidesymopt> initial guidesym value for identity orientation=    -19.90236095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53481596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16405625     iterations=     8 aa    -0.759634        -3.10245       -0.178334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05727032     iterations=    15 aa    -0.961167         2.34135       -0.463933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25816827     iterations=    15 aa     0.923633       -0.310839        -2.08840    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53481596     iterations=    12 aa      1.13995        -1.10846         2.97565    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53481596     iterations=    13 aa     -3.64178        0.184523         1.27159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04587429     iterations=     8 aa      1.75778       -0.382643       -0.451839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35208729     iterations=    12 aa    -0.598394        -1.16385        -2.31461    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53481596     iterations=     9 aa     0.497521        -1.18370         2.33604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86495804     iterations=    16 aa      1.33457       -0.728254        0.407015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89494969     iterations=    10 aa    -0.445185        -1.12860       -0.421544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35208729     iterations=    12 aa     -2.22276        0.259322        0.721529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82242852     iterations=     8 aa    -0.258142         1.03013       -0.116329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38157630     iterations=     7 aa    -0.884029        0.306680        0.948624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04587429     iterations=     6 aa     -1.33566       -0.294872        0.197260    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53481596     iterations=     7 aa     -1.93467         2.08501         1.50191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38157630     iterations=     9 aa    -0.984119        0.744097E-01     1.42423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17870253     iterations=    14 aa    -0.591101        -2.20424        0.769128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38157630     iterations=    13 aa    -0.513660        0.738876       -0.222027    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53481596     iterations=    11 aa    -0.815461       -0.535284       -0.160086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23949227     iterations=     9 aa      1.45350         2.09904         1.66977    
guidesymopt> BEST orientation guidesym value     -20.53481596     for aa    -0.8154614491       -0.5352842833       -0.1600856292     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2839972     RMS=    0.7278185941E-02
guidesymcheck> mean and sd:         0.5199977748        0.4597993695 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        2.0380244069        2.0380244069       -3.5515557930
      56        2.0536423137        2.0536423137       -3.2872659074
       4        2.2716679685        2.2716679685       -3.4689267556
guidesymcheck> suggest replacing atom        4 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28154 E=     -119.9122640695 steps=   85 RMS= 0.76664E-02                               t=     1707.3
guidesymcheck> suggest replacing atom       13 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28155 E=     -119.3570440234 steps=  127 RMS= 0.75479E-02                               t=     1707.3
guidesymcheck> mean and sd:         0.4568416810        0.3073980558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28156 E=    -118.589863332896     steps=  158 RMS= 0.64192E-02 Markov E=    -120.283997247096     t=     1707.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28157 E=    -119.328372167639     steps=  139 RMS= 0.73828E-02 Markov E=    -120.283997247096     t=     1707.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28158 E=    -119.903374359455     steps=   57 RMS= 0.54795E-02 Markov E=    -120.283997247096     t=     1707.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28159 E=    -119.959213132719     steps=   73 RMS= 0.62359E-02 Markov E=    -120.283997247096     t=     1707.6
guidesymopt> initial guidesym value for identity orientation=    -19.89469457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60595300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95488408     iterations=    16 aa    -0.311034        -1.99097         2.05701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50297806     iterations=    19 aa    -0.420842         2.19736         1.15736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12765346     iterations=    12 aa     -2.36342        -2.25884       -0.576735E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49519857     iterations=    10 aa      1.08318       -0.175214        0.965990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19921547     iterations=    13 aa     -1.22302        0.902118E-01    0.999853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48323912     iterations=     7 aa     0.945390       -0.308498        -2.00094    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60595300     iterations=    16 aa     0.945219         2.03707        0.488382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85910906     iterations=    11 aa     0.927178         2.38667       -0.394226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78076028     iterations=     9 aa      2.40032         1.80017       -0.521312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50156989     iterations=    15 aa      1.01113        0.118473         1.35406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98229317     iterations=    22 aa      1.46153         1.04599        0.644133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19922004     iterations=     9 aa    -0.722784         1.01661         1.68600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28758838     iterations=    12 aa     0.173825        0.801311        0.171437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98229317     iterations=     8 aa    -0.415021         2.37403         2.00827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34279137     iterations=     9 aa     0.359525       -0.827533         2.00159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34279137     iterations=    16 aa    -0.112767       -0.772271        0.959620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49519857     iterations=    16 aa     -1.99950        0.707340        0.427088    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95125829     iterations=    11 aa    -0.912020        -2.17541         1.62178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50156989     iterations=     8 aa     -1.26939         1.83904       -0.384335    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60595300     iterations=    16 aa      1.15229         1.90505        0.369544    
guidesymopt> BEST orientation guidesym value     -20.60595300     for aa     0.9452189208         2.037069787        0.4883820633     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9592131     RMS=    0.6235861676E-02
guidesymcheck> mean and sd:         0.4476752470        0.2974325426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4508760590        1.4508760590       -3.3321191707
guidesymcheck> mean and sd:         0.5054222760        0.4174289733 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.8393816802        3.2902577391       -3.3321191707
      56        2.3747110304        3.1843241840       -3.3393901679
guidesymcheck> suggest replacing atom       56 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28160 E=     -120.0046420192 steps=   76 RMS= 0.46650E-02                               t=     1707.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28161 E=     -119.6629423519 steps=  112 RMS= 0.78564E-02                               t=     1707.7
guidesymcheck> new minimum improves the energy from     -119.9592131     to     -120.0046420    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28162 E=    -120.385021280809     steps=  121 RMS= 0.61023E-02 Markov E=    -120.004642019238     t=     1707.8
guidesymopt> initial guidesym value for identity orientation=    -20.11761867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62748311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23727948     iterations=     9 aa    -0.799103        -1.55186       -0.963499    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62748311     iterations=    13 aa     -1.00184        0.528577E-01    -1.36457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20324112     iterations=     8 aa     0.199821       -0.892732        -2.45210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23727948     iterations=    15 aa      1.48665         1.00519        -1.77080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27919422     iterations=    11 aa      2.04295        0.720135        0.956020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47873433     iterations=    13 aa    -0.746506        0.520468        0.485877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93899886     iterations=    10 aa    -0.771409         1.36871         1.25366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23727948     iterations=     9 aa    -0.541271         1.39707        0.328035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47873433     iterations=    10 aa     -1.04958       -0.137566         1.84341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05060098     iterations=    11 aa      1.25809         1.04984         1.66661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24542356     iterations=     7 aa    -0.413353        -1.95218        0.728073    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62748311     iterations=     8 aa      2.15857        0.656625       -0.425841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27919422     iterations=    15 aa     0.819868        -1.98770       -0.906712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08546456     iterations=    13 aa     -1.48443       -0.381227       -0.557423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13246574     iterations=     8 aa     -3.02209        0.777071       -0.451944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23727948     iterations=    28 aa     0.229950         1.49343       -0.514237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08546456     iterations=     7 aa     -1.13770       -0.992571        0.189186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02299575     iterations=     8 aa    -0.818938         2.02627        -1.51679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13246574     iterations=     8 aa     0.820116        -2.76312        0.200507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23727948     iterations=    10 aa     0.902737        -1.42546        0.603143    
guidesymopt> BEST orientation guidesym value     -20.62748311     for aa     -1.001840575        0.5285768523E-01    -1.364574925     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3850213     RMS=    0.6102346352E-02
guidesymcheck> mean and sd:         0.4836939204        0.3511923315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5607933276        1.5607933276       -3.1986691080
guidesymcheck> mean and sd:         0.4816743905        0.3760772888 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6381897719        1.8744177332       -3.6658794814
      13        1.8661251128        1.8877909927       -3.2940576299
guidesymcheck> suggest replacing atom       13 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28163 E=     -119.2788572595 steps=   65 RMS= 0.65327E-02                               t=     1707.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28164 E=     -120.3722618402 steps=   83 RMS= 0.79179E-02                               t=     1707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28165 E=    -119.463245558616     steps=  120 RMS= 0.69776E-02 Markov E=    -120.385021280809     t=     1708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28166 E=    -119.362376250394     steps=  120 RMS= 0.78216E-02 Markov E=    -120.385021280809     t=     1708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28167 E=    -120.171544600143     steps=   71 RMS= 0.69773E-02 Markov E=    -120.385021280809     t=     1708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28168 E=    -120.385369865825     steps=   72 RMS= 0.64930E-02 Markov E=    -120.385021280809     t=     1708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28169 E=    -119.762134354048     steps=   91 RMS= 0.77483E-02 Markov E=    -120.385369865825     t=     1708.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28170 E=    -119.765757230959     steps=  124 RMS= 0.63785E-02 Markov E=    -120.385369865825     t=     1708.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28171 E=    -120.429229697119     steps=  192 RMS= 0.49438E-02 Markov E=    -120.385369865825     t=     1708.3
guidesymopt> initial guidesym value for identity orientation=    -19.71831413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16077338    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31114824     iterations=     9 aa    -0.574035       -0.666159        0.154185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21997856     iterations=    15 aa     0.508681       -0.923953       -0.917725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00756812     iterations=     8 aa     0.220642         1.76482       -0.361879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76086066     iterations=    14 aa    -0.961047        -1.63727         1.82342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95250853     iterations=     8 aa      1.46389        -1.59990         1.38405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21997856     iterations=     9 aa     -1.97997        0.799211        0.211843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21997856     iterations=    20 aa     0.746691         2.43200        -1.36316    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.31114824     iterations=    13 aa    -0.422577       -0.784400        0.559671    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.31114824     iterations=    11 aa      2.43062       -0.398279       -0.934139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97697025     iterations=    17 aa     0.691514E-01    0.945700        0.570506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16077338     iterations=     7 aa      1.88768       -0.948505        0.594177    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.31114824     iterations=     8 aa     0.619201        -1.01141         2.45901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20495798     iterations=    21 aa    -0.476979        -2.37170       -0.987988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73684239     iterations=     9 aa      1.89236       -0.865499        -1.39169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03184530     iterations=    16 aa     -1.67899        -1.87247        -1.74941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66106418     iterations=    11 aa     -1.87405        0.312901E-01     1.45644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84487378     iterations=     9 aa    -0.725290E-01    0.813560E-01    -1.73265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62535201     iterations=     8 aa     0.325621       -0.384077         1.83141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21997856     iterations=    13 aa     0.923738E-01    -1.15814        -1.67466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21997856     iterations=    12 aa      1.05858       -0.351643E-01    0.964441    
guidesymopt> BEST orientation guidesym value     -20.31114824     for aa    -0.5740348253       -0.6661585203        0.1541852180     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4292297     RMS=    0.4943808898E-02
guidesymcheck> mean and sd:         0.5076328345        0.3566821467 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7385463821        1.7385463821       -3.5252207206
guidesymcheck> mean and sd:         0.4966674454        0.3354466868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6551743973        2.5594294568       -3.5831061111
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28172 E=    -118.427655798179     steps=  105 RMS= 0.71548E-02 Markov E=    -120.429229697119     t=     1708.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28173 E=    -119.496220623138     steps=  138 RMS= 0.55178E-02 Markov E=    -120.429229697119     t=     1708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28174 E=    -120.659491499512     steps=   75 RMS= 0.73230E-02 Markov E=    -120.429229697119     t=     1708.5
guidesymopt> initial guidesym value for identity orientation=    -19.85139281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27746628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79238939     iterations=    11 aa    -0.213945       -0.512297         2.29150    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27746628     iterations=    29 aa     -1.31101       -0.195596         1.83708    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83586691     iterations=     8 aa     -2.51827        -1.13335       -0.194846    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.27746628     iterations=    16 aa      2.04040       -0.565591        0.777675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99732489     iterations=     8 aa    -0.330364         1.30928        -1.58886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19811498     iterations=    17 aa     -1.71079         1.27786       -0.994663E-03
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73675584     iterations=     8 aa      1.36960         1.13348         1.88140    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47781718     iterations=    10 aa     0.612764        -1.04431         2.43466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04714585     iterations=    12 aa    -0.593393E-01    0.981841        0.860676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07999392     iterations=    12 aa    -0.706883         1.56032        0.623044    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47781718     iterations=     9 aa     0.585223E-01     2.37784        0.809444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07999392     iterations=    11 aa     -1.10610         1.38796        0.984480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27746628     iterations=     9 aa     -1.29873        -2.02770        -1.42366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19811498     iterations=    16 aa      1.00325        0.960727         2.48907    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.47781718     iterations=    23 aa     0.474674         2.27217        0.633113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27746628     iterations=    13 aa     0.454714         1.23475        -1.79988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07999392     iterations=    14 aa      1.19900        -1.08443         1.31785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90783752     iterations=     9 aa     0.621721         1.69419        0.901262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79539703     iterations=    14 aa      1.30382        0.281387        0.475166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79539703     iterations=    13 aa      1.31919       -0.143862E-01    0.957296E-01
guidesymopt> BEST orientation guidesym value     -20.47781718     for aa     0.6127635261        -1.044306291         2.434662501     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6594915     RMS=    0.7322971948E-02
guidesymcheck> mean and sd:         0.4846465232        0.3761474935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0296059889        2.0296059889       -3.8033269633
guidesymcheck> mean and sd:         0.4839104060        0.3671561626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6448096097        2.7409129310       -3.1388390973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28175 E=    -120.345580162375     steps=   96 RMS= 0.44365E-02 Markov E=    -120.659491499512     t=     1708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28176 E=    -120.660231355217     steps=   61 RMS= 0.53358E-02 Markov E=    -120.659491499512     t=     1708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28177 E=    -119.626666350201     steps=  125 RMS= 0.79714E-02 Markov E=    -120.660231355217     t=     1708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28178 E=    -120.660424028456     steps=   76 RMS= 0.49866E-02 Markov E=    -120.660231355217     t=     1708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28179 E=    -119.239640343523     steps=  110 RMS= 0.77031E-02 Markov E=    -120.660424028456     t=     1708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28180 E=    -120.659130173718     steps=   97 RMS= 0.77095E-02 Markov E=    -120.660424028456     t=     1708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28181 E=    -120.186652548044     steps=   64 RMS= 0.59732E-02 Markov E=    -120.659130173718     t=     1708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28182 E=    -119.885413749751     steps=   88 RMS= 0.73875E-02 Markov E=    -120.659130173718     t=     1709.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28183 E=    -120.047387818208     steps=   97 RMS= 0.67492E-02 Markov E=    -120.659130173718     t=     1709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28184 E=    -120.661877080861     steps=   78 RMS= 0.67491E-02 Markov E=    -120.659130173718     t=     1709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28185 E=    -119.586039750768     steps=   77 RMS= 0.79200E-02 Markov E=    -120.661877080861     t=     1709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28186 E=    -120.010316977983     steps=   80 RMS= 0.64284E-02 Markov E=    -120.661877080861     t=     1709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28187 E=    -120.660148652037     steps=  136 RMS= 0.58271E-02 Markov E=    -120.661877080861     t=     1709.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28188 E=    -120.721603591039     steps=   76 RMS= 0.47048E-02 Markov E=    -120.660148652037     t=     1709.3
guidesymopt> initial guidesym value for identity orientation=    -19.68469731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24340968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95272421     iterations=    19 aa     0.980977E-01    -3.05490       -0.392669    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30059335     iterations=    11 aa     -1.37445        -2.23189        -1.20438    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10776403     iterations=     8 aa    -0.654851         2.10911       -0.614843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67702728     iterations=     7 aa      1.75719       -0.454827        -1.30848    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49791837     iterations=     8 aa     -1.01488        0.574989        -2.31913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.63428146     iterations=     8 aa     -1.93317        0.498959         1.51206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90175938     iterations=    12 aa     -1.54977       -0.892514        -1.56196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03334790     iterations=     8 aa    -0.504206         2.54622       -0.637287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24340968     iterations=    12 aa     0.817128        -1.26052        -2.94855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30059335     iterations=    12 aa     -1.41598        -2.21778        -1.21494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94144495     iterations=    15 aa     -1.29338        0.759434        -1.78131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04414637     iterations=     6 aa      2.02656        0.930248        0.405247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90175938     iterations=    16 aa     -1.60175        0.951183         1.58840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95272421     iterations=    16 aa     0.698418         3.02796        0.409985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58372648     iterations=    15 aa    -0.716520        -1.58912         1.22997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75227480     iterations=     7 aa     -1.50440         1.34088        0.624042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10776403     iterations=    10 aa     0.627329       -0.782616       -0.294313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30059335     iterations=    22 aa     0.738258        -2.15568       -0.415420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10776403     iterations=    12 aa     -1.93623        -1.89029         1.47356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80076780     iterations=    15 aa     -1.05897         1.58130         1.21600    
guidesymopt> BEST orientation guidesym value     -20.49791837     for aa     -1.014880586        0.5749893347        -2.319132534     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7216036     RMS=    0.4704786802E-02
guidesymcheck> mean and sd:         0.4929147180        0.3661253821 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4854351244        0.3858960476 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.6769591672        2.7009458751       -3.7998577492
      35        1.7315002821        3.0743119278       -3.5549707762
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28189 E=     -120.7178379483 steps=   49 RMS= 0.71638E-02                               t=     1709.4
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28190 E=     -120.7206481421 steps=   54 RMS= 0.74150E-02                               t=     1709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28191 E=    -119.944832205355     steps=   78 RMS= 0.70666E-02 Markov E=    -120.721603591039     t=     1709.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28192 E=    -120.291892861231     steps=   88 RMS= 0.66731E-02 Markov E=    -120.721603591039     t=     1709.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28193 E=    -119.758586502129     steps=   82 RMS= 0.69437E-02 Markov E=    -120.721603591039     t=     1709.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28194 E=    -120.004037939925     steps=  116 RMS= 0.57496E-02 Markov E=    -120.721603591039     t=     1709.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28195 E=    -120.581221593477     steps=   54 RMS= 0.74051E-02 Markov E=    -120.721603591039     t=     1709.7
guidesymopt> initial guidesym value for identity orientation=    -19.84493141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37936195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21504614     iterations=     8 aa     -2.24223         1.02914        0.214800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21504614     iterations=     5 aa    -0.386975       -0.841947        -2.51447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30091792     iterations=     9 aa     -1.82365         1.05964        0.262680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21143272     iterations=     8 aa     -1.41289       -0.999132         1.11725    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11217598     iterations=    11 aa      2.37233        0.711648         2.03315    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52611274     iterations=    11 aa     0.791101       -0.896351         2.73586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05454733     iterations=     7 aa     0.250476       -0.149990        -1.20896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06439918     iterations=    10 aa     0.192894        0.210850        -2.10965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06439918     iterations=     6 aa     -1.75301        -2.42275       -0.286715    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46361050     iterations=    10 aa      1.57621        -2.17977         1.34772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50056428     iterations=    11 aa    -0.436309        0.777951       -0.414540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05423222     iterations=    20 aa     0.852176       -0.509502         1.15415    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52611274     iterations=    14 aa      2.20250        0.853164       -0.436732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98114571     iterations=    14 aa     -2.47231        0.883319       -0.352114E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05132888     iterations=     8 aa     0.572927        -1.54350        -2.05366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21143272     iterations=     8 aa      1.47542       -0.440073       -0.271799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46361050     iterations=    14 aa      1.05895       -0.708969        -2.46207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16965195     iterations=     9 aa      2.08376       -0.903451       -0.595910    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52611274     iterations=    16 aa     0.221827         2.40829        0.654564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11893072     iterations=    12 aa     0.855212         2.55738        -1.70042    
guidesymopt> BEST orientation guidesym value     -20.52611274     for aa     0.2218267517         2.408294307        0.6545640327     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5812216     RMS=    0.7405139287E-02
guidesymcheck> mean and sd:         0.5021242062        0.3984470444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.3288412352        2.3288412352       -3.5324531339
guidesymcheck> mean and sd:         0.5008219157        0.3614536758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7001568455        2.1736320576       -3.7181337463
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28196 E=    -119.286782406843     steps=   88 RMS= 0.68845E-02 Markov E=    -120.581221593477     t=     1709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28197 E=    -120.396946713878     steps=  101 RMS= 0.49679E-02 Markov E=    -120.581221593477     t=     1709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28198 E=    -120.581293800187     steps=   75 RMS= 0.69542E-02 Markov E=    -120.581221593477     t=     1709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28199 E=    -120.321875682159     steps=  116 RMS= 0.67681E-02 Markov E=    -120.581293800187     t=     1709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28200 E=    -120.383474543174     steps=   93 RMS= 0.58484E-02 Markov E=    -120.581293800187     t=     1710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28201 E=    -120.097173109801     steps=   65 RMS= 0.73489E-02 Markov E=    -120.581293800187     t=     1710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28202 E=    -120.581081122558     steps=   55 RMS= 0.61736E-02 Markov E=    -120.581293800187     t=     1710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28203 E=    -119.595440534955     steps=   83 RMS= 0.55872E-02 Markov E=    -120.581081122558     t=     1710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28204 E=    -120.042802085885     steps=   67 RMS= 0.73066E-02 Markov E=    -120.581081122558     t=     1710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28205 E=    -118.533431427334     steps=   93 RMS= 0.72944E-02 Markov E=    -120.581081122558     t=     1710.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28206 E=    -118.793108445206     steps=  120 RMS= 0.78278E-02 Markov E=    -120.581081122558     t=     1710.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28207 E=    -119.257514697383     steps=  104 RMS= 0.77353E-02 Markov E=    -120.581081122558     t=     1710.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28208 E=    -120.422735733497     steps=   89 RMS= 0.66110E-02 Markov E=    -120.581081122558     t=     1710.4
guidesymopt> initial guidesym value for identity orientation=    -19.78551737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36145716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12321300     iterations=    17 aa     0.254743        -1.96125        -2.02650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38220476     iterations=    13 aa     0.465589        0.895652       -0.998432E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07404635     iterations=    16 aa     -1.79577         2.33903       -0.294587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28335984     iterations=    12 aa     0.999790         2.43422        -1.75315    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38220476     iterations=    10 aa     0.858532        0.600025       -0.887094    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41553809     iterations=    10 aa      1.53457        -1.70100        0.746632E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08669253     iterations=    17 aa     0.318037E-01   -0.345484        -1.80720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96018574     iterations=    10 aa      1.35933         1.75198         1.65907    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47119107     iterations=     8 aa      1.02170       -0.380800        -1.55620    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.47119107     iterations=     8 aa    -0.277978         1.24577         2.32625    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86601062     iterations=    11 aa      1.96535         1.19337       -0.219694    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86601062     iterations=    18 aa     0.318471       -0.998267         2.07987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47119107     iterations=    14 aa     -2.21333       -0.107233       -0.506535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88149461     iterations=     8 aa     0.860560        -1.12777       -0.412746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38220476     iterations=    30 aa      1.03461        0.378632        -1.35359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12794261     iterations=    12 aa      1.55173        -1.15215         1.51758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12321300     iterations=    16 aa     -1.04067        -1.58316         1.58895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02680280     iterations=    11 aa    -0.784322       -0.687274         1.04739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12794261     iterations=    13 aa    -0.271769        -1.64712       -0.725224E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28335984     iterations=     6 aa      1.20495        0.477779E-01    0.722896    
guidesymopt> BEST orientation guidesym value     -20.86601062     for aa      1.965352259         1.193366905       -0.2196939163     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4227357     RMS=    0.6610967119E-02
guidesymcheck> mean and sd:         0.4309415346        0.2877206164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4321080172        0.2825335346 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28209 E=    -120.771520812742     steps=   74 RMS= 0.79308E-02 Markov E=    -120.422735733497     t=     1710.4
guidesymopt> initial guidesym value for identity orientation=    -19.70058202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76640694    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76640694     iterations=    33 aa    -0.697739       -0.562520       -0.110584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99431213     iterations=    17 aa     0.210413       -0.219321       -0.842080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99431213     iterations=    19 aa     0.239524        0.318727         2.59187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29302490     iterations=    13 aa    -0.145918        0.875978        -1.07576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96012784     iterations=     7 aa     0.732344        -2.06182       -0.587846E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94711548     iterations=    12 aa      1.25468         3.08676        0.512334    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76640694     iterations=    17 aa     0.194373E-01     2.39989        0.846863    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76640694     iterations=    11 aa     -1.01139        0.553940        -2.26922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94453727     iterations=     5 aa     0.638589        -1.82230       -0.430032E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85999129     iterations=    12 aa     -1.01713        0.995861         1.02172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74935880     iterations=    11 aa     0.414688       -0.230035        -2.67585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43151467     iterations=    15 aa    -0.472048        -2.27041        0.663135    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76640694     iterations=     9 aa     -1.01784        0.468339        -2.14641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11832305     iterations=    17 aa     0.952296       -0.379281         1.45735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70163200     iterations=    15 aa     0.933334        -1.80329        -2.15941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29302490     iterations=    14 aa      2.40406       -0.246759        0.721875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13275415     iterations=     9 aa      1.07803        -2.29209        -1.89335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29302490     iterations=    21 aa     0.818850        0.902073        -2.70683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43151467     iterations=     9 aa    -0.792472        -2.13956        0.509948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87890740     iterations=     5 aa     0.246786         1.08732         2.76046    
guidesymopt> BEST orientation guidesym value     -20.76640694     for aa    -0.6977390201       -0.5625204052       -0.1105839423     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7715208     RMS=    0.7930804779E-02
guidesymcheck> mean and sd:         0.4320021885        0.2997967059 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4588279523        0.3482750715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6282194781        2.4575049841       -3.7399354517
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28210 E=    -119.799566531025     steps=   88 RMS= 0.76143E-02 Markov E=    -120.771520812742     t=     1710.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28211 E=    -120.240674517476     steps=   76 RMS= 0.74869E-02 Markov E=    -120.771520812742     t=     1710.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28212 E=    -120.888925616823     steps=   83 RMS= 0.73312E-02 Markov E=    -120.771520812742     t=     1710.6
guidesymopt> initial guidesym value for identity orientation=    -19.64547419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71954308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11569957     iterations=     8 aa      1.24935        0.503643       -0.711677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71954308     iterations=    14 aa     0.160010        -1.03452         1.85167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80469289     iterations=     9 aa    -0.150205         2.04457        -1.43899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12974173     iterations=     9 aa      1.41112         2.12318        -1.15466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07503276     iterations=     8 aa    -0.654243        0.820258         2.91229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12974173     iterations=    14 aa     0.274046       -0.883486       -0.531310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48966676     iterations=    19 aa     0.970799       -0.926441        -2.69765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00824504     iterations=    12 aa     0.271285         1.48540       -0.140868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81409340     iterations=     9 aa    -0.184768       -0.166471        -1.21838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48966676     iterations=     9 aa    -0.108440        -2.35953        0.830747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95803115     iterations=    11 aa     0.322686E-01     1.96706         1.16739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48966676     iterations=    26 aa    -0.502053E-01     1.04229         1.62359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48966676     iterations=    21 aa     -1.59359         2.48868        -1.44573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06241399     iterations=     6 aa     -2.49492        0.631902        -1.52257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95803115     iterations=    14 aa     -1.40727       -0.157465        -1.00622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95803115     iterations=    11 aa     -1.49192        0.538427        -1.73860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81409340     iterations=    18 aa     0.563403         2.85307        0.103538E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11004881     iterations=    12 aa     -1.03275       -0.442936         2.34719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85833135     iterations=    18 aa      1.22259       -0.123150        0.859497    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71954308     iterations=    17 aa      2.12056        0.834609       -0.368973    
guidesymopt> BEST orientation guidesym value     -20.71954308     for aa     0.1600099607        -1.034515417         1.851674131     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8889256     RMS=    0.7331200980E-02
guidesymcheck> mean and sd:         0.4317887510        0.2971211735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4563122195        0.3466110306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6159962876        2.1757963526       -3.6369568567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28213 E=    -119.164718182705     steps=  104 RMS= 0.65263E-02 Markov E=    -120.888925616823     t=     1710.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28214 E=    -119.261733035433     steps=  113 RMS= 0.67785E-02 Markov E=    -120.888925616823     t=     1710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28215 E=    -119.903440600990     steps=   96 RMS= 0.75593E-02 Markov E=    -120.888925616823     t=     1710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28216 E=    -119.477693618874     steps=   99 RMS= 0.77593E-02 Markov E=    -120.888925616823     t=     1710.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28217 E=    -119.361182375858     steps=   87 RMS= 0.64268E-02 Markov E=    -120.888925616823     t=     1711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28218 E=    -120.461588894098     steps=   84 RMS= 0.55505E-02 Markov E=    -120.888925616823     t=     1711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28219 E=    -119.608085349727     steps=   69 RMS= 0.71344E-02 Markov E=    -120.888925616823     t=     1711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28220 E=    -120.611650781984     steps=   59 RMS= 0.57975E-02 Markov E=    -120.888925616823     t=     1711.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28221 E=    -120.944320184465     steps=   51 RMS= 0.65148E-02 Markov E=    -120.888925616823     t=     1711.1
guidesymopt> initial guidesym value for identity orientation=    -19.50403633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75420943    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75420943     iterations=    10 aa    -0.576761       -0.688360        0.298999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86727100     iterations=    10 aa     -1.62151       -0.455890E-01    0.176082    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75420943     iterations=     9 aa    -0.976741        0.302237E-01    -1.37977    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75420943     iterations=    10 aa      1.96681         1.10532       -0.216047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86504788     iterations=    16 aa      1.21051        -1.15118         1.62007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66533529     iterations=    10 aa    -0.383510       -0.166766         2.74410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79326582     iterations=     9 aa     0.680694        0.491811         1.45003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99399763     iterations=    15 aa     0.647610         1.47704         2.46448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38486303     iterations=    10 aa     0.870656        0.356860       -0.619528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90156802     iterations=    14 aa    -0.912870        0.600321        0.669589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38486303     iterations=    22 aa     -1.68426        -1.44178       -0.168694E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88857560     iterations=     7 aa    -0.879669         2.27643         1.79566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62782191     iterations=     8 aa      1.90632        -1.57691       -0.202241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80286477     iterations=    15 aa    -0.156147        -1.44513         1.23412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88183249     iterations=     7 aa     0.110079        -1.60846        0.253703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70803433     iterations=    16 aa     0.555872         1.32983        -1.05695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80286477     iterations=    17 aa     0.118983E-01     1.96841         1.16384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86504788     iterations=     9 aa      1.21200         1.29091       -0.809015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66533529     iterations=    13 aa    -0.362767       -0.418922E-01     2.16210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97079565     iterations=     9 aa     0.837425        0.175516E-01     1.34189    
guidesymopt> BEST orientation guidesym value     -20.75420943     for aa      1.966814993         1.105324494       -0.2160472936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9443202     RMS=    0.6514764376E-02
guidesymcheck> mean and sd:         0.4404023310        0.3208956060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4241071262        1.4241071262       -3.6237872652
guidesymcheck> mean and sd:         0.4319215083        0.3063246745 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28222 E=    -119.638925122575     steps=   66 RMS= 0.75378E-02 Markov E=    -120.944320184465     t=     1711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28223 E=    -119.958293388498     steps=  113 RMS= 0.66196E-02 Markov E=    -120.944320184465     t=     1711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28224 E=    -118.892125847370     steps=   94 RMS= 0.66654E-02 Markov E=    -120.944320184465     t=     1711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28225 E=    -119.738437006974     steps=   57 RMS= 0.65293E-02 Markov E=    -120.944320184465     t=     1711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28226 E=    -120.138155144128     steps=   85 RMS= 0.71835E-02 Markov E=    -120.944320184465     t=     1711.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28227 E=    -119.634798077981     steps=  103 RMS= 0.79020E-02 Markov E=    -120.944320184465     t=     1711.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28228 E=    -119.600025665950     steps=   91 RMS= 0.51710E-02 Markov E=    -120.944320184465     t=     1711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28229 E=    -118.749653736694     steps=   83 RMS= 0.78684E-02 Markov E=    -120.944320184465     t=     1711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28230 E=    -120.889498785160     steps=  124 RMS= 0.48250E-02 Markov E=    -120.944320184465     t=     1711.6
guidesymopt> initial guidesym value for identity orientation=    -19.54597426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76856713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09692332     iterations=    17 aa      2.23757         1.76373         1.31340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00773319     iterations=    18 aa     -2.18442        0.744702        0.667008    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76856713     iterations=    16 aa      2.33290        0.254380       -0.629629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94612289     iterations=    13 aa    -0.190472        -1.55194       -0.638365E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09692332     iterations=    16 aa     -1.05218       -0.569157         2.55449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87071064     iterations=    10 aa     0.984718         1.53529         1.66747    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76856713     iterations=    14 aa    -0.314466       -0.857415        0.936454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45138936     iterations=    13 aa     0.201333        0.970030         1.20388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00773319     iterations=    15 aa     0.203334E-01   -0.974943        -1.10907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09692332     iterations=    15 aa      1.01064        -2.05250       -0.225157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95202190     iterations=    12 aa    -0.649071        -1.21750        -2.18534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94052457     iterations=     9 aa     -1.15085         1.09433        -2.02174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09692332     iterations=     9 aa     0.451547        -2.28377       -0.493175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73384166     iterations=     7 aa    -0.271780         1.70930        -2.47020    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76856713     iterations=    16 aa    -0.213845       -0.908511         1.15950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02469456     iterations=     9 aa     -2.47357       -0.986637        0.904692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85842236     iterations=    11 aa      1.34457        -2.72365        0.813565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94612289     iterations=     8 aa      1.01738         1.30295       -0.900968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86277888     iterations=    10 aa    -0.714340        0.953998       -0.756282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71989863     iterations=     8 aa      1.83361        -2.09454        0.873921E-01
guidesymopt> BEST orientation guidesym value     -20.76856713     for aa      2.153320283        0.7901910442       -0.3847948424     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8894988     RMS=    0.4824966710E-02
guidesymcheck> mean and sd:         0.4504120298        0.3307100712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5699526581        1.5699526581       -3.6377459079
guidesymcheck> mean and sd:         0.4341704456        0.2968909841 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28231 E=    -120.943092195703     steps=   82 RMS= 0.61088E-02 Markov E=    -120.889498785160     t=     1711.7
guidesymopt> initial guidesym value for identity orientation=    -19.54589105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76583750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76583750     iterations=    11 aa      2.36033        0.791618E-01   -0.703565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56548799     iterations=     6 aa     0.300518       -0.432649        0.754903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05512728     iterations=    20 aa    -0.476088        -1.61943        -2.61213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80533906     iterations=     8 aa    -0.408506       -0.139158        -1.46725    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91663772     iterations=     7 aa     -1.37224        -1.70934        0.840896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42954306     iterations=    14 aa      1.02022       -0.955868E-01    -1.49456    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76583750     iterations=    10 aa     -1.61066         2.25291         1.30451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42954306     iterations=    12 aa     0.375570        -2.42468         1.03071    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76583750     iterations=    13 aa      2.36907        0.228931E-01   -0.726385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90042414     iterations=    15 aa      2.04274        0.643720        0.997519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82655571     iterations=    16 aa     0.554512        -1.55148         1.96184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84297144     iterations=    17 aa     0.129366E-01   -0.374937        -2.40677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82655571     iterations=    14 aa     0.462924        -1.54882         1.88258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04747531     iterations=    22 aa      1.03855         2.26439        -1.07314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74167711     iterations=    12 aa     -2.10281       -0.787968        -1.44208    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76583750     iterations=    14 aa     0.340625         2.34686        0.733063    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76583750     iterations=    20 aa     0.400748E-01    -1.00526         1.66036    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76583750     iterations=    20 aa      1.76027         1.41434       -0.403668E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76583750     iterations=    15 aa      1.22746         1.91653        0.304301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91221415     iterations=     7 aa     0.908211         1.32063       -0.853406    
guidesymopt> BEST orientation guidesym value     -20.76583750     for aa     0.3406254669         2.346860701        0.7330629086     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9430922     RMS=    0.6108782312E-02
guidesymcheck> mean and sd:         0.4427693995        0.3267812845 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5749294731        1.5749294731       -3.6227226844
guidesymcheck> mean and sd:         0.4422586629        0.3101794502 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28232 E=    -120.636203129505     steps=   97 RMS= 0.63436E-02 Markov E=    -120.943092195703     t=     1711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28233 E=    -119.315598317456     steps=   99 RMS= 0.77269E-02 Markov E=    -120.943092195703     t=     1711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28234 E=    -119.531719094430     steps=   83 RMS= 0.68080E-02 Markov E=    -120.943092195703     t=     1711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28235 E=    -120.943445590315     steps=   76 RMS= 0.68747E-02 Markov E=    -120.943092195703     t=     1711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28236 E=    -119.923403677473     steps=   70 RMS= 0.79290E-02 Markov E=    -120.943445590315     t=     1712.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28237 E=    -119.760278741102     steps=  141 RMS= 0.75328E-02 Markov E=    -120.943445590315     t=     1712.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28238 E=    -120.114153033816     steps=  160 RMS= 0.78851E-02 Markov E=    -120.943445590315     t=     1712.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28239 E=    -119.762224619255     steps=   55 RMS= 0.48503E-02 Markov E=    -120.943445590315     t=     1712.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28240 E=    -120.950704868697     steps=  110 RMS= 0.70093E-02 Markov E=    -120.943445590315     t=     1712.2
guidesymopt> initial guidesym value for identity orientation=    -19.55336431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74751557    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74751557     iterations=    10 aa    -0.416736       -0.784018        0.701745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56183263     iterations=     9 aa     -1.83299        0.230409E-01    0.978836    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74751557     iterations=    13 aa    -0.668316       -0.554361       -0.273284E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91742488     iterations=    20 aa     -1.60363       -0.817172        -1.55684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38256163     iterations=     6 aa     -2.35797        0.594736       -0.992729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38256163     iterations=     9 aa     -2.36300        0.356103       -0.904734    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74751557     iterations=    11 aa    -0.372542       -0.813441        0.811912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94237003     iterations=     8 aa     -1.43498         1.71548       -0.341735    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74751557     iterations=    15 aa    -0.571716       -0.657491        0.277128    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68954675     iterations=    10 aa     -1.94805       -0.991152        -1.32401    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74751557     iterations=    17 aa     -3.09643         1.13506         1.33269    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74751557     iterations=    12 aa      1.52002         1.69562        0.139898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10667567     iterations=    11 aa      2.06628         2.06286         1.33865    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74751557     iterations=    11 aa     0.637098         2.26234        0.605582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97996706     iterations=    12 aa    -0.727326E-01    -2.16070       -0.900623    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74751557     iterations=    12 aa      1.66721         1.54596        0.428121E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13942365     iterations=    10 aa    -0.601239        0.840156         2.82119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10667567     iterations=    15 aa     -2.13786        -1.86976        -1.30658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91742488     iterations=     7 aa      1.89293       -0.627353         1.96358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91742488     iterations=    14 aa     -1.15207         1.29381         1.23194    
guidesymopt> BEST orientation guidesym value     -20.74751557     for aa      1.520017285         1.695620337        0.1398978135     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9507049     RMS=    0.7009263106E-02
guidesymcheck> mean and sd:         0.4473339867        0.3214416937 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5878104823        1.5878104823       -3.6160553688
guidesymcheck> mean and sd:         0.4490681738        0.3067458674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28241 E=    -120.105716565649     steps=  116 RMS= 0.76100E-02 Markov E=    -120.950704868697     t=     1712.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28242 E=    -120.660527984911     steps=   74 RMS= 0.76231E-02 Markov E=    -120.950704868697     t=     1712.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28243 E=    -120.949591480064     steps=   50 RMS= 0.58234E-02 Markov E=    -120.950704868697     t=     1712.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28244 E=    -120.270026605846     steps=  142 RMS= 0.66945E-02 Markov E=    -120.949591480064     t=     1712.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28245 E=    -120.153948087322     steps=   81 RMS= 0.62691E-02 Markov E=    -120.949591480064     t=     1712.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28246 E=    -119.500914744914     steps=   95 RMS= 0.70769E-02 Markov E=    -120.949591480064     t=     1712.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28247 E=    -119.811414609441     steps=   53 RMS= 0.53403E-02 Markov E=    -120.949591480064     t=     1712.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28248 E=    -118.658374701775     steps=  103 RMS= 0.66549E-02 Markov E=    -120.949591480064     t=     1712.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28249 E=    -120.944397098615     steps=   70 RMS= 0.72937E-02 Markov E=    -120.949591480064     t=     1712.7
guidesymopt> initial guidesym value for identity orientation=    -19.52340992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75376264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75376264     iterations=    10 aa    -0.152110       -0.936142         1.29779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85431394     iterations=     9 aa      1.16460        0.438646         1.16271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81592398     iterations=     9 aa     -1.09732         1.38341        -1.23275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60405627     iterations=     9 aa    -0.388433       -0.661121         2.34452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27110411     iterations=    13 aa    -0.731483        -2.15693        0.560486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94446096     iterations=    14 aa     -2.43358        0.239891        0.559377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70901564     iterations=    12 aa     -1.56553        -1.05230        0.919445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88035377     iterations=     5 aa      2.23669        0.637135         1.25181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89590098     iterations=     9 aa    -0.950618       -0.869203        0.490574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27110411     iterations=     9 aa      1.04392       -0.260927        -1.78455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75954694     iterations=    10 aa    -0.866221        -1.42232         2.55712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89590098     iterations=     8 aa     0.164455         2.12671         1.35777    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75376264     iterations=     9 aa      1.85808         1.29787       -0.109138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94446096     iterations=    13 aa     -1.88252         1.43952        0.415552E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90432829     iterations=    25 aa      1.11067        -1.27962         1.23067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85229554     iterations=     9 aa     -1.03254         1.95063        0.135355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00424517     iterations=    10 aa     0.934614        0.868685        -2.73348    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75376264     iterations=    17 aa    -0.956207        0.198696E-01    -1.36430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27110411     iterations=    14 aa     -2.36432        0.561714       -0.991712    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75376264     iterations=    19 aa    -0.975972        0.579157        -2.29381    
guidesymopt> BEST orientation guidesym value     -20.75376264     for aa    -0.9759720200        0.5791573174        -2.293806009     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9443971     RMS=    0.7293682214E-02
guidesymcheck> mean and sd:         0.4495045984        0.3094635201 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453177343        0.3228918912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5671885891        2.0763355876       -3.6229301676
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28250 E=    -120.753980289838     steps=   90 RMS= 0.50235E-02 Markov E=    -120.944397098615     t=     1712.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28251 E=    -119.854006679351     steps=   92 RMS= 0.58020E-02 Markov E=    -120.944397098615     t=     1712.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28252 E=    -120.482911453455     steps=   80 RMS= 0.78981E-02 Markov E=    -120.944397098615     t=     1712.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28253 E=    -119.767984474121     steps=   89 RMS= 0.68416E-02 Markov E=    -120.944397098615     t=     1713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28254 E=    -119.689014833538     steps=   80 RMS= 0.56044E-02 Markov E=    -120.944397098615     t=     1713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28255 E=    -120.889128442699     steps=   58 RMS= 0.70674E-02 Markov E=    -120.944397098615     t=     1713.1
guidesymopt> initial guidesym value for identity orientation=    -19.52976271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76916118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77355840     iterations=    25 aa    -0.426404         3.00701       -0.402458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00437104     iterations=    15 aa      2.49328        0.465596         1.08036    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.54397649     iterations=     9 aa      1.52604        0.310037       -0.241807    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76916118     iterations=    13 aa    -0.636238       -0.591722        0.604914E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60548306     iterations=    11 aa     0.871329        -2.06496        0.345045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68726350     iterations=    12 aa     -2.07055         1.23909       -0.391612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89261760     iterations=    23 aa     0.772895       -0.537873        0.588430    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76916118     iterations=    13 aa      2.26007        -1.35713        -1.16350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77355840     iterations=     9 aa     0.275754E-01   -0.378382        -2.67818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.47174392     iterations=     7 aa     -1.84330         1.92592        0.316402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91675461     iterations=     9 aa    -0.224731         2.23569         1.55866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65553605     iterations=    12 aa    -0.149237        0.309945       -0.268825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21445979     iterations=    20 aa     -1.41489         2.69821        -1.44550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78487401     iterations=    20 aa      1.10993       -0.387359       -0.532942E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76916118     iterations=    27 aa      1.78502         1.40784       -0.517061E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75620072     iterations=    19 aa      1.51513        0.575577        0.754785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68726350     iterations=     9 aa     0.762695       -0.617217E-01    0.822672E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84489910     iterations=     7 aa    -0.346293       -0.951924        -1.30174    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76916118     iterations=    15 aa     0.159893        -1.01321         1.87295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.56540467     iterations=     8 aa     -1.00810         1.19772        0.886426E-01
guidesymopt> BEST orientation guidesym value     -20.76916118     for aa      2.260067189        -1.357131524        -1.163499418     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8891284     RMS=    0.7067424779E-02
guidesymcheck> mean and sd:         0.4553209045        0.3316713880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5284676061        1.5284676061       -3.6370541411
guidesymcheck> mean and sd:         0.4382986714        0.2987395863 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28256 E=    -120.940460488064     steps=   80 RMS= 0.71907E-02 Markov E=    -120.889128442699     t=     1713.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.51155373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25567653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66826465     iterations=     6 aa     -1.06466        0.624145         1.19151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80761976     iterations=    11 aa     -1.73049        0.922285         1.70432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62303057     iterations=    14 aa     -1.09564        0.545380       -0.329610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36522180     iterations=     7 aa     0.372489        -1.06800         2.16103    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36522180     iterations=    15 aa      1.27991         1.85447        0.257964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59030488     iterations=    11 aa      1.43932        0.670765        0.457572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96957694     iterations=    12 aa     -2.22263       -0.350278        0.661505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63066210     iterations=     9 aa      1.35998         2.61596       -0.562590E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36522180     iterations=     8 aa     0.691458        -1.05681         2.58242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96957694     iterations=    11 aa    -0.729466         2.20766       -0.895060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80761976     iterations=     7 aa     0.228626        -1.50831        0.381513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80761976     iterations=    11 aa    -0.733986        -1.36366       -0.647384    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57299353     iterations=     8 aa     0.550318       -0.626425         1.06777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63066210     iterations=    14 aa     0.234131         2.93939        0.591585E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87247037     iterations=    13 aa     -3.42584       -0.293205E-01    -1.31015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87247037     iterations=     7 aa     0.459498        0.982977        -2.01060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05681117     iterations=    13 aa     -2.44284       -0.206430       -0.757725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61300421     iterations=    10 aa     -2.63877         1.21797        0.210639    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69501412     iterations=    15 aa     -1.22209         1.00237        -1.86069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96957694     iterations=     6 aa     0.468952       -0.931185        -1.22633    
guidesymopt> BEST orientation guidesym value     -20.36522180     for aa      1.279907584         1.854471016        0.2579637235     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9404605     RMS=    0.7190663377E-02
guidesymcheck> mean and sd:         0.4696877873        0.3271360405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5277429622        1.5277429622       -3.6209385835
guidesymcheck> mean and sd:         0.4836333738        0.3349999868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5256672114        1.9083943840       -3.7420111136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28257 E=    -119.252319613775     steps=  103 RMS= 0.73695E-02 Markov E=    -120.940460488064     t=     1713.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28258 E=    -118.765366332355     steps=  109 RMS= 0.70315E-02 Markov E=    -120.940460488064     t=     1713.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28259 E=    -120.629033050084     steps=   92 RMS= 0.63929E-02 Markov E=    -120.940460488064     t=     1713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28260 E=    -120.910816426700     steps=  204 RMS= 0.77888E-02 Markov E=    -120.940460488064     t=     1713.4
guidesymopt> initial guidesym value for identity orientation=    -19.82885842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94943886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.94943886     iterations=     9 aa      1.25544         2.80111        0.294017E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86787443     iterations=    11 aa     -1.62292        -2.63116       -0.289969    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.94943886     iterations=     8 aa      2.32650         2.00053       -0.203092E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.13264959     iterations=    12 aa      1.32628        0.937597         2.71308    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60392141     iterations=    14 aa     -2.33841         1.78581         1.46039    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60392141     iterations=    12 aa      2.32186        0.113649       -0.761565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80285264     iterations=    19 aa     0.675504        0.698019        0.504987    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88651354     iterations=     7 aa     -1.70588        0.725787         1.95463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93373615     iterations=    12 aa     0.134122       -0.589193E-01    0.829731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10935744     iterations=     9 aa     0.237804        -2.32593       -0.687226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92840327     iterations=     6 aa    -0.965775        -2.10002        -1.17617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86825353     iterations=    16 aa     -2.63971        -1.67077       -0.579623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10935744     iterations=    22 aa    -0.999136       -0.915093         2.80510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83222676     iterations=     9 aa      2.16278       -0.551320       -0.464575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57418113     iterations=     6 aa     -1.05229        -2.45400         1.05282    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61317075     iterations=    12 aa     0.206875         2.41941        -1.60216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08385899     iterations=    20 aa    -0.955779        -3.19650         1.32580    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75051879     iterations=     9 aa    -0.937155        0.649668        -2.77812    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94943886     iterations=    12 aa    -0.889853E-01    0.150506E-01    -2.11208    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86136798     iterations=    12 aa     0.157555        0.997394         1.27368    
guidesymopt> BEST orientation guidesym value     -20.75051879     for aa    -0.9371552322        0.6496675701        -2.778118601     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9108164     RMS=    0.7788825447E-02
guidesymcheck> mean and sd:         0.4355016040        0.3084534207 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4459262131        0.3461598274 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.5656888800        2.2121974364       -3.4870651456
       6        1.7974334551        1.8869732431       -3.6724180186
guidesymcheck> suggest replacing atom        6 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28261 E=     -120.9589002042 steps=   52 RMS= 0.66340E-02                               t=     1713.5
guidesymcheck> suggest replacing atom       35 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28262 E=     -120.2946360740 steps=  150 RMS= 0.50849E-02                               t=     1713.6
guidesymcheck> new minimum improves the energy from     -120.9108164     to     -120.9589002    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28263 E=    -120.662020260213     steps=   97 RMS= 0.45848E-02 Markov E=    -120.958900204238     t=     1713.6
guidesymopt> initial guidesym value for identity orientation=    -19.94621778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41681333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01410944     iterations=    15 aa    -0.851285E-01   -0.934514E-01    -2.40073    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52036078     iterations=    10 aa     0.356975        -1.00623         1.98473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01410944     iterations=    12 aa     0.435381E-01   -0.879485E-01   -0.612098E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01410944     iterations=     7 aa     0.552821E-02   -0.100757       -0.815177    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52036078     iterations=    12 aa     -1.04757         2.34074         1.11064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77243986     iterations=    10 aa     -1.35656       -0.895046E-02   -0.656213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27501876     iterations=    18 aa      1.08309       -0.242376         1.15824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96581013     iterations=    10 aa     0.286120        -2.80176       -0.434575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41681333     iterations=    11 aa    -0.842032        0.446158        0.461449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01410944     iterations=     9 aa     -2.95748        0.836596        0.111620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77243986     iterations=     7 aa     -1.32658       -0.186891       -0.431349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07022296     iterations=    22 aa     -1.61246        -2.67966         1.29256    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52036078     iterations=    15 aa    -0.767651       -0.462672       -0.548187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27501876     iterations=    17 aa     0.719690       -0.752808        0.972356E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07022296     iterations=     9 aa     -1.98477         1.24190        0.291640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82268047     iterations=    12 aa    -0.419709        0.705067        -1.49767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94132271     iterations=    12 aa     -1.26858       -0.416949        -2.43407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07531613     iterations=    10 aa      1.60483        -2.24185         1.35856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06499649     iterations=    10 aa     -1.44522        -1.15846        -1.22289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93899674     iterations=    23 aa      1.60748        0.988193         1.50726    
guidesymopt> BEST orientation guidesym value     -20.52036078     for aa     -1.047568109         2.340739269         1.110639142     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6620203     RMS=    0.4584779015E-02
guidesymcheck> mean and sd:         0.4666587643        0.3406693368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5469020017        1.5469020017       -3.0982235891
guidesymcheck> mean and sd:         0.4661883171        0.3552997610 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28264 E=    -120.377593371628     steps=   70 RMS= 0.61902E-02 Markov E=    -120.662020260213     t=     1713.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28265 E=    -119.320528289990     steps=  173 RMS= 0.70181E-02 Markov E=    -120.662020260213     t=     1713.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28266 E=    -120.656583826471     steps=   93 RMS= 0.76664E-02 Markov E=    -120.662020260213     t=     1713.9
guidesymopt> initial guidesym value for identity orientation=    -19.86228987    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41159696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20195107     iterations=    19 aa      1.05472       -0.345972        -1.73630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68346478     iterations=    10 aa     0.481781E-01    -2.03070        0.250181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67278556     iterations=     6 aa     0.759314        0.252495        0.799656    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79817940     iterations=     7 aa      1.84827         1.33182       -0.230402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68346478     iterations=    16 aa    -0.246007E-01    -2.02815        0.204998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93887991     iterations=    11 aa    -0.141746         1.72612        0.500486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92306644     iterations=    23 aa     -1.07854        0.303801       -0.626141    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79817940     iterations=    15 aa     0.279275       -0.990566         1.85758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41159696     iterations=    12 aa      2.20228       -0.567894        0.542619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20079207     iterations=    19 aa      1.90579        0.247634        -2.10601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95829266     iterations=    12 aa     -1.43940        -2.84995        0.170500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67278556     iterations=     6 aa     -2.22619       -0.942117        0.475766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41159696     iterations=    11 aa      2.23151       -0.484321        0.582923    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79817940     iterations=    11 aa    -0.976888       -0.106953E-01    -1.54583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41159696     iterations=    11 aa      2.31932         1.03390         1.16441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93887991     iterations=     7 aa      1.88131       -0.653179         2.27446    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20195107     iterations=    21 aa     -1.04349        -1.96729        0.502411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95829266     iterations=     9 aa    -0.109894       -0.124454        -2.68466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92306644     iterations=    11 aa     0.236433E-02     1.71342        -2.78730    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79817940     iterations=    24 aa    -0.986363        0.241057E-01    -1.61055    
guidesymopt> BEST orientation guidesym value     -20.79817940     for aa    -0.9863626623        0.2410567551E-01    -1.610549997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6565838     RMS=    0.7666421025E-02
guidesymcheck> mean and sd:         0.4158760118        0.3103875688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3869471210        1.3869471210       -3.2337036235
guidesymcheck> mean and sd:         0.4234453223        0.3239534539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6247649437        2.5718462879       -3.1495120454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28267 E=    -120.833684373631     steps=   91 RMS= 0.70763E-02 Markov E=    -120.656583826471     t=     1714.0
guidesymopt> initial guidesym value for identity orientation=    -19.93931747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84683985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86423802     iterations=     7 aa    -0.444449       -0.357362         2.56954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39840805     iterations=     7 aa    -0.943387        0.188548         1.12707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53996737     iterations=    12 aa     0.624266E-01    -1.17226        -1.02199    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84683985     iterations=    16 aa     -1.09951        0.278995        -1.98465    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84683985     iterations=    10 aa     -2.01264         1.91763         1.40609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43406440     iterations=    13 aa    -0.807344        -2.14417        0.616378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43406440     iterations=    16 aa     -2.22771       -0.408478       -0.499253    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84683985     iterations=     9 aa     -1.00588       -0.132104        -1.30397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81423199     iterations=    19 aa    -0.650913       -0.421958         1.18923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93256138     iterations=    13 aa      1.02267         2.01823       -0.756936    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84683985     iterations=    21 aa      1.94188        -2.13696        -1.45365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01391037     iterations=    35 aa     -1.12753        -2.04646        -2.18862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39840805     iterations=    12 aa    -0.700589        0.579288        0.212564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33827242     iterations=     6 aa    -0.702386        -2.32428        0.500072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36659594     iterations=     9 aa    -0.999336        -1.41282       -0.816682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33827242     iterations=    10 aa     0.124866        -2.52886        0.789984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02054638     iterations=     7 aa    -0.186138        -1.66128        -2.44946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53996737     iterations=     8 aa      1.35078        0.326561         2.05897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53996737     iterations=    11 aa      1.74114         1.81647        -1.54539    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84683985     iterations=    12 aa     0.596536        -1.05140         2.26570    
guidesymopt> BEST orientation guidesym value     -20.84683985     for aa     -2.012638631         1.917630985         1.406094163     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8336844     RMS=    0.7076300277E-02
guidesymcheck> mean and sd:         0.4025509802        0.2797950263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4315177029        1.4315177029       -3.4532611778
guidesymcheck> mean and sd:         0.3970802401        0.2892121214 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.3933585694        2.1668106786       -3.4254714446
       9        1.6175947890        2.0882519659       -3.5444740540
guidesymcheck> suggest replacing atom        9 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28268 E=     -119.9170451039 steps=   77 RMS= 0.74732E-02                               t=     1714.0
guidesymcheck> suggest replacing atom       14 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28269 E=     -119.8897420519 steps=  106 RMS= 0.74490E-02                               t=     1714.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28270 E=    -118.972727572492     steps=   98 RMS= 0.60322E-02 Markov E=    -120.833684373631     t=     1714.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28271 E=    -119.368202924421     steps=   68 RMS= 0.54185E-02 Markov E=    -120.833684373631     t=     1714.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28272 E=    -120.825581780433     steps=   86 RMS= 0.67727E-02 Markov E=    -120.833684373631     t=     1714.2
guidesymopt> initial guidesym value for identity orientation=    -20.04673364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77539326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85186001     iterations=     9 aa     0.827937       -0.400626       -0.693964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08856851     iterations=     9 aa      1.02551       -0.424836         1.70549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17059852     iterations=     8 aa     0.818868E-02   -0.145160        0.265294E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47087201     iterations=    10 aa     -2.24598         1.69728        -1.11441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51154907     iterations=    15 aa     0.813315       -0.750922        0.323627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51154907     iterations=    10 aa     0.707225       -0.845027        0.934599E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77539326     iterations=    21 aa    -0.977327         2.29046         1.19707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47087201     iterations=    12 aa     0.683823        0.358606       -0.545714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47087201     iterations=     9 aa     0.121807        -2.53012        0.761560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58502386     iterations=    19 aa    -0.749221        -1.53759         3.29814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33061337     iterations=    18 aa     -2.34563        0.200615        0.821081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86158407     iterations=    12 aa    -0.442416        0.216949         1.59447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08856851     iterations=     9 aa     0.247093         2.19098       -0.401213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24926764     iterations=     9 aa    -0.590157         1.41567        0.738917    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77539326     iterations=    14 aa    -0.948853         2.29540         1.18791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17059852     iterations=     8 aa    -0.476649E-01   -0.140895       -0.737230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83744836     iterations=     6 aa    -0.841868E-01    -1.38972        0.499261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80722734     iterations=    10 aa     0.700571         1.87675        -1.65092    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77539326     iterations=    10 aa     -1.13452        0.417410        -2.11967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96815087     iterations=    11 aa     -2.33454         1.39214       -0.392996    
guidesymopt> BEST orientation guidesym value     -20.77539326     for aa     -1.135040475        0.4651990151        -2.182444022     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8255818     RMS=    0.6772667592E-02
guidesymcheck> mean and sd:         0.4062361021        0.2774812752 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3995208394        1.3995208394       -3.5554557003
guidesymcheck> mean and sd:         0.4318625526        0.3219306220 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.4478110410        2.0932470392       -3.4527245489
      23        1.5325016791        2.1486549517       -3.3033363605
guidesymcheck> suggest replacing atom       23 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28273 E=     -119.5613811229 steps=   55 RMS= 0.78840E-02                               t=     1714.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28274 E=     -120.5149455309 steps=   72 RMS= 0.56524E-02                               t=     1714.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28275 E=    -120.459250691293     steps=   82 RMS= 0.70707E-02 Markov E=    -120.825581780433     t=     1714.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28276 E=    -120.375284073676     steps=  104 RMS= 0.75127E-02 Markov E=    -120.825581780433     t=     1714.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28277 E=    -119.711259312896     steps=  116 RMS= 0.69133E-02 Markov E=    -120.825581780433     t=     1714.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28278 E=    -120.070423197678     steps=   88 RMS= 0.59658E-02 Markov E=    -120.825581780433     t=     1714.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28279 E=    -120.217257158646     steps=   86 RMS= 0.73015E-02 Markov E=    -120.825581780433     t=     1714.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28280 E=    -119.470018605964     steps=  122 RMS= 0.66952E-02 Markov E=    -120.825581780433     t=     1714.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28281 E=    -120.824898707484     steps=   79 RMS= 0.79622E-02 Markov E=    -120.825581780433     t=     1714.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28282 E=    -119.958353258857     steps=   78 RMS= 0.62356E-02 Markov E=    -120.824898707484     t=     1714.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28283 E=    -120.819517984995     steps=   63 RMS= 0.76272E-02 Markov E=    -120.824898707484     t=     1714.8
guidesymopt> initial guidesym value for identity orientation=    -20.14296327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22535693    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05787457     iterations=    13 aa    -0.102540        0.215181        0.301796    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46256475     iterations=    20 aa     -2.50557       -0.166946E-02   -0.706468    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00822840     iterations=     8 aa     -1.06130       -0.687121        0.906505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41707871     iterations=    10 aa      1.91011        -1.97833         1.44406    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76672375     iterations=    31 aa     -1.10807       -0.705083         2.53182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03888617     iterations=    10 aa      1.03212         1.90539         1.88716    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76672375     iterations=    16 aa    -0.985300        0.210896         1.16053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38779063     iterations=    30 aa     0.884215        0.320996       -0.491635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41707871     iterations=    18 aa     -1.21367        -1.81186        0.199017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22667082     iterations=    21 aa      1.01826       -0.733657       -0.746367    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76672375     iterations=     8 aa    -0.835814        0.476117        0.597524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26040875     iterations=    11 aa      1.98855        -1.25184        -1.79603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21233775     iterations=     6 aa     0.871001        -2.36285         1.74034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04738393     iterations=    19 aa    -0.308205         1.58608       -0.133176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01633415     iterations=    14 aa     -1.37277         1.74085        -2.10132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04738393     iterations=     9 aa     0.892244        -1.26910        0.532122    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81221087     iterations=    12 aa      1.96906        0.980677       -0.387384    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81221087     iterations=    14 aa      2.09978        0.730762       -0.528092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76672375     iterations=     7 aa      1.11077        0.938874        -2.84010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01098407     iterations=     7 aa     0.436590        -1.29547        0.247649E-01
guidesymopt> BEST orientation guidesym value     -20.81221087     for aa      2.099776616        0.7307618417       -0.5280915675     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8195180     RMS=    0.7627155123E-02
guidesymcheck> mean and sd:         0.4229758665        0.2829547160 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4102013793        0.2580281247 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28284 E=    -120.770206659045     steps=   59 RMS= 0.65218E-02 Markov E=    -120.819517984995     t=     1714.9
guidesymopt> initial guidesym value for identity orientation=    -20.09878970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39541473    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78397562     iterations=    11 aa     -1.02987       -0.150817        -1.23228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20403835     iterations=     7 aa    -0.168570       -0.102949        -2.97905    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78397562     iterations=    10 aa    -0.724825       -0.645158       -0.167438    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78397562     iterations=    13 aa    -0.734591         2.32338         1.11822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88788009     iterations=     6 aa    -0.931027       -0.435043         1.15912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16375569     iterations=    10 aa      1.88100       -0.711303         1.84046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96834386     iterations=    12 aa     -1.43985       -0.683779         1.18456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15112188     iterations=    22 aa     0.899147       -0.966664        -1.07948    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78397562     iterations=     8 aa      2.28461        0.209503       -0.802516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94688388     iterations=    19 aa    -0.426493        -1.95790       -0.632613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16375569     iterations=    14 aa     0.150514        -1.61090        0.234938    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78397562     iterations=    18 aa      1.50529       -0.820702         3.15293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78811297     iterations=     7 aa     -2.52200       -0.510888        0.349086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16185975     iterations=    10 aa    -0.672329         2.40313         1.58341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04527385     iterations=     7 aa    -0.851769        -1.45038         1.58955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52051104     iterations=    12 aa      1.24190        0.397450         2.07207    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15120044     iterations=    17 aa     -1.11796        -1.75084         1.59203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22016311     iterations=     7 aa     -1.50785         1.77478         1.78790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20403835     iterations=    12 aa     0.162008       -0.229277E-02     2.16936    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78397562     iterations=     8 aa     0.255277         2.25187        0.712121    
guidesymopt> BEST orientation guidesym value     -20.78397562     for aa    -0.7248251563       -0.6451578605       -0.1674377702     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7702067     RMS=    0.6521843674E-02
guidesymcheck> mean and sd:         0.4134865377        0.2699294706 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205596115        0.2820815854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28285 E=    -120.195129354880     steps=   94 RMS= 0.69529E-02 Markov E=    -120.770206659045     t=     1715.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28286 E=    -120.612349541487     steps=  195 RMS= 0.53388E-02 Markov E=    -120.770206659045     t=     1715.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28287 E=    -119.230240580550     steps=   85 RMS= 0.71587E-02 Markov E=    -120.770206659045     t=     1715.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28288 E=    -120.637719567545     steps=  125 RMS= 0.74461E-02 Markov E=    -120.770206659045     t=     1715.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28289 E=    -119.253461826864     steps=   82 RMS= 0.76656E-02 Markov E=    -120.770206659045     t=     1715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28290 E=    -120.363825530621     steps=   74 RMS= 0.64761E-02 Markov E=    -120.770206659045     t=     1715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28291 E=    -120.018809263460     steps=   73 RMS= 0.79229E-02 Markov E=    -120.770206659045     t=     1715.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28292 E=    -120.776653860327     steps=   58 RMS= 0.65902E-02 Markov E=    -120.770206659045     t=     1715.4
guidesymopt> initial guidesym value for identity orientation=    -20.07807558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78048081    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21293680     iterations=     9 aa      2.11565       -0.395308         2.05267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50396206     iterations=    12 aa      1.04216        -2.28601         1.22976    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78048081     iterations=    15 aa     -1.00634         1.21651        -2.97733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51138412     iterations=    12 aa    -0.676158         2.51926        0.967976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18468029     iterations=     9 aa    -0.958447        -3.07146        0.172036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92720993     iterations=     9 aa      1.70180         2.78555        0.271441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21128052     iterations=     7 aa     -1.46616        -1.26265        0.393812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50396206     iterations=     8 aa      1.10037       -0.120415        -1.66466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01813911     iterations=    12 aa     -2.64103       -0.614580        0.789199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87782323     iterations=     7 aa     -1.58765        -1.39896        -1.67119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05758847     iterations=    10 aa    -0.853888        -1.42745        -1.27846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50396206     iterations=    13 aa      1.12628       -0.564182        -2.28477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50040678     iterations=     8 aa     0.238796        -1.05533       -0.885950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50396206     iterations=    25 aa     -2.12055       -0.682997       -0.554874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50396206     iterations=    10 aa      1.13020        -2.26736         1.25634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91522259     iterations=    11 aa    -0.985775        0.398761E-01   -0.170639    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45079434     iterations=    10 aa     0.385555        0.681780        0.554256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18646351     iterations=     9 aa     -1.88804       -0.753119E-01    0.329902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45079434     iterations=    14 aa    -0.475331        0.905168         2.41524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50040678     iterations=    10 aa     -2.10359        -1.67941         1.54462    
guidesymopt> BEST orientation guidesym value     -20.78048081     for aa      2.138331175        0.6532651444       -0.5880421586     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7766539     RMS=    0.6590245237E-02
guidesymcheck> mean and sd:         0.4237867172        0.2830145712 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4136599391        0.2666385073 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28293 E=    -120.174382226462     steps=  125 RMS= 0.61617E-02 Markov E=    -120.776653860327     t=     1715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28294 E=    -119.434714029450     steps=  109 RMS= 0.75906E-02 Markov E=    -120.776653860327     t=     1715.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28295 E=    -120.432680083533     steps=   82 RMS= 0.52390E-02 Markov E=    -120.776653860327     t=     1715.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28296 E=    -120.126964225234     steps=   73 RMS= 0.54682E-02 Markov E=    -120.776653860327     t=     1715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28297 E=    -119.701996909564     steps=   92 RMS= 0.73539E-02 Markov E=    -120.776653860327     t=     1715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28298 E=    -118.735216110690     steps=  142 RMS= 0.66507E-02 Markov E=    -120.776653860327     t=     1715.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28299 E=    -119.465021225930     steps=  125 RMS= 0.46657E-02 Markov E=    -120.776653860327     t=     1715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28300 E=    -119.532292053780     steps=  107 RMS= 0.76551E-02 Markov E=    -120.776653860327     t=     1715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28301 E=    -120.095616280738     steps=  104 RMS= 0.63717E-02 Markov E=    -120.776653860327     t=     1716.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28302 E=    -119.618290167861     steps=   99 RMS= 0.78709E-02 Markov E=    -120.776653860327     t=     1716.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28303 E=    -120.824090556735     steps=   58 RMS= 0.78265E-02 Markov E=    -120.776653860327     t=     1716.1
guidesymopt> initial guidesym value for identity orientation=    -20.13781899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24616639    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81003299     iterations=    12 aa     0.532579        -1.10741         2.18660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24616639     iterations=    11 aa     0.151104       -0.484593E-01     1.82873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93596016     iterations=     9 aa      1.59129         1.11673         2.09643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51413074     iterations=    21 aa     -2.30153       -0.817112         1.38006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37179640     iterations=    12 aa    -0.477401E-01    -2.29143        0.891128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05489748     iterations=    10 aa     0.466218E-01     1.70314        0.137601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03668406     iterations=     7 aa      1.92963        0.885231        -2.00378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24616639     iterations=    19 aa      2.07904         2.26172       -0.187252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76902490     iterations=    10 aa    -0.933406E-01    0.999193        -1.27363    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81003299     iterations=    11 aa      1.19398         1.82477        0.209368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76902490     iterations=    11 aa     -2.96265        -1.15889        -1.46382    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81003299     iterations=    15 aa     0.667308        -1.09488         2.35528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76902490     iterations=    24 aa    -0.501508        0.791962       -0.406169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37179640     iterations=    16 aa     -2.25581       -0.117085       -0.794690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43836085     iterations=     8 aa     -1.42574        -1.90535        0.150291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76902490     iterations=     9 aa     -2.09496        -1.92017        -1.42510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39097460     iterations=    11 aa     -2.21950         1.09949        -1.10310    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81003299     iterations=    24 aa      2.25427        -1.29233        -1.32690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24932979     iterations=    11 aa     -1.52877        0.812105        -2.18790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37179640     iterations=    11 aa      1.72577        -2.08595         1.47092    
guidesymopt> BEST orientation guidesym value     -20.81003299     for aa     0.5325785510        -1.107405087         2.186600390     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8240906     RMS=    0.7826487012E-02
guidesymcheck> mean and sd:         0.4101085033        0.2610152340 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4226073885        0.2835494225 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28304 E=    -120.809138302632     steps=   85 RMS= 0.46349E-02 Markov E=    -120.824090556735     t=     1716.2
guidesymopt> initial guidesym value for identity orientation=    -20.25328760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30469806    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55212011     iterations=    22 aa      1.09495        0.423106         2.10576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88943416     iterations=     8 aa     0.278119        -2.29503       -0.750700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30469806     iterations=    11 aa      1.36703        -2.93462        0.448398E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88943416     iterations=     7 aa    -0.864850        0.404459        0.589451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55212011     iterations=    16 aa      1.80731         2.06312        -1.39711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77225584     iterations=    27 aa    -0.110305         1.17782         1.70869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55212011     iterations=    13 aa     -1.26162       -0.923670        -3.02795    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88943416     iterations=    16 aa    -0.316745        0.922010       -0.892778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77225584     iterations=    22 aa     -2.26193        0.617452        -1.09707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14248965     iterations=    10 aa      1.41358        0.402082        0.726470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02127445     iterations=    19 aa     -1.58126       -0.179916        0.919095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13708047     iterations=    13 aa      2.27015       -0.181662         2.09713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55212011     iterations=     9 aa     -2.32522        -1.02119         1.21008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87246186     iterations=     8 aa      1.51818        -1.12564        -1.75036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87872934     iterations=    11 aa    -0.182356         2.35838        0.913056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07298933     iterations=    10 aa    -0.730609         2.92252       -0.789099    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77225584     iterations=    13 aa     -2.26641        0.519420        -1.05702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14248965     iterations=    10 aa      1.43665        0.633549E-01    0.345738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30469806     iterations=    19 aa    -0.552166E-01   -0.985051E-01    -1.94974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87872934     iterations=    10 aa      1.93768        -2.05973        -1.44462    
guidesymopt> BEST orientation guidesym value     -20.88943416     for aa     0.2781185419        -2.295027515       -0.7507003135     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8091383     RMS=    0.4634885038E-02
guidesymcheck> mean and sd:         0.4172347193        0.2991666985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4061250572        1.4061250572       -3.2181946439
guidesymcheck> mean and sd:         0.3975932314        0.2590356164 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28305 E=    -120.200480037446     steps=   77 RMS= 0.76401E-02 Markov E=    -120.809138302632     t=     1716.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28306 E=    -120.907249275035     steps=   65 RMS= 0.75961E-02 Markov E=    -120.809138302632     t=     1716.3
guidesymopt> initial guidesym value for identity orientation=    -20.32372595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00931073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33082623     iterations=    14 aa     -2.80254         1.37894        0.272526E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08861795     iterations=    17 aa     0.159820         1.50781        0.968795E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00931073     iterations=    13 aa    -0.906474        0.253943        0.789824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85415009     iterations=    13 aa      2.35346       -0.133930       -0.888662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76891737     iterations=     8 aa     -2.18562         1.12563        -1.26626    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00931073     iterations=    13 aa    -0.573459        0.720122       -0.370491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85415009     iterations=    21 aa     0.864234         2.06005        0.442688    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00931073     iterations=    23 aa     -1.21582        -2.36091        -1.27470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10068565     iterations=    16 aa      1.46201        0.892032         1.62623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24986431     iterations=    12 aa     -1.18735       -0.493524        -1.43792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85415009     iterations=     9 aa      2.00101        0.965738       -0.361952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24986431     iterations=    19 aa      1.87098        0.975756       -0.926198    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00931073     iterations=    14 aa     0.971466         1.04652        -2.89739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23414720     iterations=    11 aa    -0.535592         2.52019        0.597987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10226611     iterations=    14 aa     0.639900        0.341254        -1.37445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48518489     iterations=    12 aa      1.27607        0.724739         2.39748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76891737     iterations=    13 aa     0.802342        -2.33874         1.28546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48518489     iterations=    16 aa     -2.22236        0.675537E-01    0.986260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12847257     iterations=     7 aa    -0.320643        -2.78824        0.536962E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18478287     iterations=    18 aa      1.40715        0.757171E-01    0.420198    
guidesymopt> BEST orientation guidesym value     -21.00931073     for aa     0.9714658488         1.046516350        -2.897393527     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9072493     RMS=    0.7596114486E-02
guidesymcheck> mean and sd:         0.4074089748        0.2937449527 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4297255917        0.3671888794 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.7140006587        2.6681506768       -3.6601657204
      63        1.8348376454        2.7957483063       -3.1451772148
guidesymcheck> suggest replacing atom       63 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28307 E=     -119.8052944922 steps=   32 RMS= 0.70833E-02                               t=     1716.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28308 E=     -120.5840616547 steps=   61 RMS= 0.64898E-02                               t=     1716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28309 E=    -119.376326150478     steps=   99 RMS= 0.62218E-02 Markov E=    -120.907249275035     t=     1716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28310 E=    -119.813969917749     steps=   90 RMS= 0.70892E-02 Markov E=    -120.907249275035     t=     1716.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28311 E=    -121.024517617939     steps=   64 RMS= 0.75440E-02 Markov E=    -120.907249275035     t=     1716.5
guidesymopt> initial guidesym value for identity orientation=    -20.01276313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02670700    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22729725     iterations=     8 aa     0.812072        0.425507        -1.46879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01748794     iterations=    20 aa     -1.20981        -2.81488        0.445434    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46867399     iterations=    12 aa     -1.01721        0.944635        -2.67741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20610721     iterations=    13 aa      1.10031        0.134896         1.71674    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22729725     iterations=    12 aa    -0.287698        -2.30056        0.182839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02670700     iterations=     9 aa     0.226514         3.12032       -0.445945E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26952212     iterations=    21 aa     0.278821         2.45186        0.366884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20610721     iterations=    21 aa      1.09657        0.114662         1.68504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75346057     iterations=    16 aa     -1.82036        0.880568        -1.25225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05219330     iterations=    10 aa    -0.584018         2.46095         2.49804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82657240     iterations=     9 aa     0.743584        -1.19819       -0.974252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97723752     iterations=     6 aa      2.05178        -1.07982        -1.83407    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91418012     iterations=     9 aa     -1.13039        -1.04512        -1.17152    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68937094     iterations=    10 aa      1.96358        -1.07267        0.157783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15123487     iterations=     8 aa     0.203670        -1.77922       -0.279288    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68937094     iterations=    10 aa      2.34960        0.389364        0.841891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44638255     iterations=    15 aa    -0.773841         3.14881        -1.58988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44638255     iterations=     9 aa     0.416505        -2.32883         1.11730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46867399     iterations=    11 aa      1.99973        -1.86798        -1.41200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20610721     iterations=    11 aa     0.742797         2.32827        -1.11299    
guidesymopt> BEST orientation guidesym value     -20.68937094     for aa      1.963583367        -1.072667560        0.1577831413     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0245176     RMS=    0.7543958706E-02
guidesymcheck> mean and sd:         0.4380567546        0.3745729997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6568497457        1.6568497457       -3.4954569696
guidesymcheck> mean and sd:         0.4369303152        0.3591572587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28312 E=    -119.464360016038     steps=  121 RMS= 0.74530E-02 Markov E=    -121.024517617939     t=     1716.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28313 E=    -119.756762091479     steps=  156 RMS= 0.77187E-02 Markov E=    -121.024517617939     t=     1716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28314 E=    -120.419091644999     steps=   62 RMS= 0.71977E-02 Markov E=    -121.024517617939     t=     1716.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28315 E=    -120.103461343691     steps=   90 RMS= 0.75787E-02 Markov E=    -121.024517617939     t=     1716.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28316 E=    -121.022596968780     steps=   67 RMS= 0.77587E-02 Markov E=    -121.024517617939     t=     1716.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28317 E=    -120.530760767237     steps=  120 RMS= 0.72716E-02 Markov E=    -121.022596968780     t=     1716.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28318 E=    -120.010616564080     steps=   73 RMS= 0.75335E-02 Markov E=    -121.022596968780     t=     1717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28319 E=    -119.572082952207     steps=  203 RMS= 0.48655E-02 Markov E=    -121.022596968780     t=     1717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28320 E=    -120.010613082648     steps=   66 RMS= 0.71787E-02 Markov E=    -121.022596968780     t=     1717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28321 E=    -120.485725072107     steps=   72 RMS= 0.57974E-02 Markov E=    -121.022596968780     t=     1717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28322 E=    -119.630396656975     steps=   90 RMS= 0.78908E-02 Markov E=    -121.022596968780     t=     1717.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28323 E=    -120.621682302744     steps=   87 RMS= 0.78326E-02 Markov E=    -121.022596968780     t=     1717.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28324 E=    -119.807316091434     steps=   87 RMS= 0.58220E-02 Markov E=    -121.022596968780     t=     1717.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28325 E=    -119.246782255089     steps=  133 RMS= 0.77968E-02 Markov E=    -121.022596968780     t=     1717.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28326 E=    -120.498065610204     steps=   65 RMS= 0.62420E-02 Markov E=    -121.022596968780     t=     1717.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28327 E=    -121.024955353856     steps=   51 RMS= 0.52617E-02 Markov E=    -121.022596968780     t=     1717.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28328 E=    -121.024693752662     steps=   88 RMS= 0.54701E-02 Markov E=    -121.024955353856     t=     1717.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28329 E=    -121.023554402148     steps=   95 RMS= 0.62129E-02 Markov E=    -121.024693752662     t=     1717.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28330 E=    -120.391555759160     steps=  121 RMS= 0.72580E-02 Markov E=    -121.023554402148     t=     1717.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28331 E=    -120.099791264917     steps=  159 RMS= 0.68819E-02 Markov E=    -121.023554402148     t=     1717.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28332 E=    -120.748023285567     steps=   58 RMS= 0.75543E-02 Markov E=    -121.023554402148     t=     1717.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28333 E=    -119.281280283771     steps=  107 RMS= 0.53989E-02 Markov E=    -121.023554402148     t=     1717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28334 E=    -121.098599432507     steps=   71 RMS= 0.76715E-02 Markov E=    -121.023554402148     t=     1717.8
guidesymopt> initial guidesym value for identity orientation=    -19.81518008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83528910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81296836     iterations=    10 aa    -0.113986E-01     1.90331        0.990779    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.98625703     iterations=    15 aa     -2.45337       -0.637600         1.01532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61052638     iterations=     9 aa     -1.18979         2.12869        -1.96363    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36021279     iterations=     9 aa      2.32505        0.743342E-01   -0.780734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75296540     iterations=    13 aa      2.51577        -1.68390        0.472668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75296540     iterations=    10 aa     -2.53345        -1.38449       -0.309059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84008088     iterations=    11 aa    -0.888249        -1.75232         1.68466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98625703     iterations=    23 aa     0.721700E-01     2.42063       -0.793764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83528910     iterations=     9 aa     0.355833E-01    0.305046E-01     2.88953    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.40718890     iterations=    10 aa      2.22487       -0.475343        0.444590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84330100     iterations=     9 aa     0.236227       -0.191105       -0.870030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62584091     iterations=     9 aa      1.12063        -2.67256       -0.450557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99166245     iterations=     7 aa     0.803845       -0.634526        -2.78877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29885726     iterations=    26 aa      1.60086        -1.38298        0.200343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54234142     iterations=    11 aa      1.79372         1.36080        0.698222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04200024     iterations=     9 aa     0.841687        0.400561        -1.53156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36021279     iterations=    14 aa      1.36890         1.73559        0.161004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15618292     iterations=    23 aa      1.83410        -2.08999         1.52345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98625703     iterations=    23 aa    -0.742787       -0.956733        -2.60998    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.40718890     iterations=    14 aa    -0.592873        0.694275       -0.446026    
guidesymopt> BEST orientation guidesym value     -20.40718890     for aa    -0.5928731010        0.6942752832       -0.4460260975     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0985994     RMS=    0.7671525500E-02
guidesymcheck> mean and sd:         0.4603420934        0.3663812203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6074946681        1.6074946681       -3.3183289251
guidesymcheck> mean and sd:         0.4569445094        0.3778688283 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6933078410        2.3463938122       -3.4313680739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28335 E=    -121.024391346561     steps=   70 RMS= 0.72858E-02 Markov E=    -121.098599432507     t=     1717.9
guidesymopt> initial guidesym value for identity orientation=    -20.03507392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06482580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04532899     iterations=    14 aa      1.43259       -0.444752E-01   -0.256969    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17858882     iterations=    11 aa     -2.33018       -0.485842E-02    0.900105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92172819     iterations=    12 aa      3.06904       -0.682771        0.474862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69823004     iterations=    10 aa    -0.879568        -2.45969        -1.21767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53136124     iterations=    12 aa     0.895336        -1.94912       -0.325062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14012230     iterations=    11 aa      1.97414        -1.52327        -1.02495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44552794     iterations=    13 aa    -0.987045        -1.91817        0.435956    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87825647     iterations=     7 aa    -0.544941         1.43505        0.597542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98328419     iterations=    12 aa      1.71981        0.680658       -0.757393    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69823004     iterations=    25 aa    -0.977034       -0.598510         2.18256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33215023     iterations=    19 aa     0.336441        -2.39297        0.842393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19038899     iterations=     9 aa     0.409476        -1.17096         1.20801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98328419     iterations=    15 aa    -0.557501         1.91945         1.30572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13354991     iterations=    13 aa     0.200154       -0.964317        -1.28295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03885954     iterations=     9 aa     0.919744E-01     2.24279        -2.17060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04532899     iterations=     9 aa      1.42845       -0.203101       -0.437948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74273422     iterations=    16 aa      1.38537        -2.18477         1.99467    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69823004     iterations=    12 aa    -0.603352        0.686456       -0.384582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17858882     iterations=    25 aa     -1.09260         1.89122       -0.256204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00856768     iterations=    17 aa     0.275527       -0.802709E-01   -0.846210E-01
guidesymopt> BEST orientation guidesym value     -20.69823004     for aa    -0.9770344657       -0.5985101159         2.182560542     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0243913     RMS=    0.7285828396E-02
guidesymcheck> mean and sd:         0.4371920920        0.3624075178 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4366068510        0.3787941358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7195336490        2.4243257992       -3.4928871060
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28336 E=    -119.643181184691     steps=   64 RMS= 0.78350E-02 Markov E=    -121.024391346561     t=     1718.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28337 E=    -120.980460342421     steps=   93 RMS= 0.71435E-02 Markov E=    -121.024391346561     t=     1718.1
guidesymopt> initial guidesym value for identity orientation=    -19.75647779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05151326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73204743     iterations=    10 aa     -2.01555        0.354936         2.11332    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37954917     iterations=    12 aa      1.87154         1.16949       -0.151230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79377021     iterations=     6 aa    -0.583868        -3.05246        0.458768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13290131     iterations=    12 aa     0.126694         2.35967       -0.882333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70165656     iterations=     9 aa    -0.470408        -2.67165       -0.555098E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58451862     iterations=    12 aa      1.36343        -1.78634       -0.338466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89617323     iterations=     8 aa      1.55667       -0.347923E-01    0.373390E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29443154     iterations=    12 aa      1.55158        -1.44304        0.118037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29443154     iterations=    10 aa    -0.974833        0.410325        0.817620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62703931     iterations=     9 aa     -2.70572         1.16450        0.383630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13290131     iterations=    16 aa    -0.689120        -1.06229        -2.44291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29443154     iterations=    14 aa      2.18747       -0.388862        0.778570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05151326     iterations=    15 aa      2.29192        0.104556        -1.22273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.58322013     iterations=     5 aa    -0.600284E-01    0.222680        -1.01649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93435327     iterations=    16 aa    -0.210824        -1.22148        0.108214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61190963     iterations=    10 aa      2.50076        0.883557        -1.13369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72842856     iterations=     8 aa     0.434743        -1.38718        -1.40930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13290131     iterations=    16 aa     -1.88888        -2.15380         1.44543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70955871     iterations=     9 aa      1.41083       -0.813016         1.27156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70914160     iterations=    12 aa     -2.05101        0.378251         1.30804    
guidesymopt> BEST orientation guidesym value     -20.58451862     for aa      1.363428724        -1.786337890       -0.3384664075     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9804603     RMS=    0.7143522621E-02
guidesymcheck> mean and sd:         0.4503138244        0.3941139117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7092302782        1.7092302782       -3.3401594843
guidesymcheck> mean and sd:         0.4631636391        0.4007898535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.9489611891        2.3811250194       -3.2402481874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28338 E=    -121.027519493250     steps=   57 RMS= 0.75151E-02 Markov E=    -120.980460342421     t=     1718.1
guidesymopt> initial guidesym value for identity orientation=    -19.81116659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01433113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87055802     iterations=    14 aa     -2.87324        0.954369       -0.305804    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36114153     iterations=    14 aa     0.989139        -1.05434         2.79639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11268536     iterations=    19 aa    -0.878079        -1.04000        -2.63513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12532099     iterations=    12 aa    -0.171778        0.853847        0.904203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91793091     iterations=    22 aa    -0.423823         2.59750       -0.476573    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55763062     iterations=    15 aa    -0.616839        -2.49187        -1.18103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11268536     iterations=    10 aa      1.09952        0.596207         2.34263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11268536     iterations=     8 aa    -0.623909         2.15790       -0.542729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62544907     iterations=     9 aa    -0.336689        0.840921E-01    0.108479E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87018857     iterations=    12 aa    -0.570461        -1.85489        0.259832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00496528     iterations=    16 aa      2.35752        0.444508         1.88135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15967390     iterations=    13 aa     0.712840        0.494166       -0.649136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00496528     iterations=    11 aa     0.527974         1.31424        -1.08057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11268536     iterations=    11 aa     -1.90580         1.11589        0.303094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83140416     iterations=    10 aa      1.19906        0.140570       -0.246166E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73190805     iterations=     9 aa     -1.31319        -2.40418       -0.233448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70497016     iterations=     7 aa     0.250905         1.50389       -0.240656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86749763     iterations=    22 aa     -1.39382        0.933928       -0.837901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36114153     iterations=    12 aa      1.95391         1.01896       -0.303001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86749763     iterations=     9 aa    -0.230775        -2.22601        -2.32610    
guidesymopt> BEST orientation guidesym value     -20.55763062     for aa    -0.6168390531        -2.491870237        -1.181031462     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0275195     RMS=    0.7515055622E-02
guidesymcheck> mean and sd:         0.4500832538        0.3834346637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6364782119        1.6364782119       -3.3753591661
guidesymcheck> mean and sd:         0.4679357721        0.3990530289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8697242323        2.2480020027       -3.2197657699
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28339 E=    -120.701126611406     steps=  119 RMS= 0.73804E-02 Markov E=    -121.027519493250     t=     1718.2
guidesymopt> initial guidesym value for identity orientation=    -20.00959546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70810935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95364874     iterations=     9 aa      2.56695         1.24552        0.298316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25028309     iterations=     7 aa      1.62918        -1.11163        0.995880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25028309     iterations=     9 aa     -1.09693        -1.68004        -1.10981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24942881     iterations=    12 aa    -0.728464        -1.98439         1.84529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21955071     iterations=    17 aa     0.666334        -1.11449         1.84890    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75297448     iterations=     9 aa    -0.865906       -0.318400       -0.731084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11917600     iterations=    16 aa     0.984884E-01    -1.74090        -1.66570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03443530     iterations=    10 aa     0.798176E-01    0.452410       -0.328767E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25028309     iterations=    15 aa      1.87575        0.411657        -2.53723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28120072     iterations=    11 aa     0.232860       -0.977949        -1.45600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99924831     iterations=     9 aa     0.868574         1.26563       -0.718546    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75297448     iterations=     9 aa    -0.674050         2.42665         1.08270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02361505     iterations=    10 aa     0.257883E-01    0.158734E-01    -1.51778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25028309     iterations=    12 aa      1.19165        -1.46821        0.609927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24942881     iterations=    14 aa      1.17991       -0.996410       -0.969564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25364584     iterations=    12 aa     0.527368       -0.640524        0.760386E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24942881     iterations=     8 aa     -1.63193       -0.514602        0.608023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50141365     iterations=    20 aa     0.597845        0.820067        0.461000    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75297448     iterations=     7 aa      1.80485         1.33325       -0.118095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50141365     iterations=     8 aa     -2.25760        0.846962E-01   -0.824204    
guidesymopt> BEST orientation guidesym value     -20.75297448     for aa    -0.6740501634         2.426649431         1.082699830     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7011266     RMS=    0.7380375670E-02
guidesymcheck> mean and sd:         0.4087401777        0.2862238335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.2849935051        1.2849935051       -3.8358588700
guidesymcheck> mean and sd:         0.4259942902        0.2962046036 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28340 E=    -120.713506725991     steps=  124 RMS= 0.69926E-02 Markov E=    -120.701126611406     t=     1718.3
guidesymopt> initial guidesym value for identity orientation=    -19.95169719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84188004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09878227     iterations=     6 aa    -0.461766        0.153456         2.55891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17901572     iterations=     9 aa     -1.70381         2.20819        -1.23490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27451067     iterations=    11 aa    -0.389172        0.694851         2.27037    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27451067     iterations=    14 aa     0.271852E-01    0.670047         1.21992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01524556     iterations=    12 aa     -2.69803         1.93554        0.456760    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06222576     iterations=     9 aa      1.48570         2.65904        0.251776E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57134261     iterations=    11 aa     -2.24438       -0.327400         1.29016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43442932     iterations=    17 aa     -1.90175       -0.988645       -0.312586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09878227     iterations=     8 aa    -0.111412        0.352640        0.699845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06222576     iterations=     9 aa    -0.984037E-01   -0.300549E-01    -1.18630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20399931     iterations=     9 aa      1.15636       -0.881059        0.249240    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88240275     iterations=    11 aa     -1.09604        0.734740        -2.44135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07424424     iterations=    11 aa      1.20815         1.01502         1.29810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84188004     iterations=    14 aa      1.01849         2.90429         1.43805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07424424     iterations=    11 aa      1.33402        0.714392        0.971741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99175652     iterations=    11 aa    -0.248079       -0.294484         1.77482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68666448     iterations=    11 aa     -1.66188         1.51002       -0.130941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43442932     iterations=    12 aa     -1.08653        -1.85199        0.347117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25179038     iterations=    10 aa     0.432531         1.70058       -0.802424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05599144     iterations=     9 aa     0.320483        -1.49150        -1.63132    
guidesymopt> BEST orientation guidesym value     -20.88240275     for aa     -1.096037554        0.7347401496        -2.441345472     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7135067     RMS=    0.6992579456E-02
guidesymcheck> mean and sd:         0.4120137074        0.2985321176 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3997175110        0.2965023146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5864183242        1.7403821637       -3.3458442978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28341 E=    -119.500612063262     steps=  108 RMS= 0.50286E-02 Markov E=    -120.713506725991     t=     1718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28342 E=    -119.439167970199     steps=  232 RMS= 0.64557E-02 Markov E=    -120.713506725991     t=     1718.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28343 E=    -119.845758130991     steps=   65 RMS= 0.66175E-02 Markov E=    -120.713506725991     t=     1718.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28344 E=    -120.027767785840     steps=  134 RMS= 0.77517E-02 Markov E=    -120.713506725991     t=     1718.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28345 E=    -119.642306124801     steps=  101 RMS= 0.66214E-02 Markov E=    -120.713506725991     t=     1718.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28346 E=    -120.711562715519     steps=   86 RMS= 0.70856E-02 Markov E=    -120.713506725991     t=     1718.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28347 E=    -120.170159355657     steps=   93 RMS= 0.78040E-02 Markov E=    -120.711562715519     t=     1718.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28348 E=    -119.652019445879     steps=   79 RMS= 0.69229E-02 Markov E=    -120.711562715519     t=     1718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28349 E=    -119.932918199335     steps=  134 RMS= 0.61422E-02 Markov E=    -120.711562715519     t=     1719.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28350 E=    -119.600750966785     steps=  101 RMS= 0.74296E-02 Markov E=    -120.711562715519     t=     1719.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28351 E=    -120.714032228105     steps=   58 RMS= 0.79157E-02 Markov E=    -120.711562715519     t=     1719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28352 E=    -119.611943281635     steps=  122 RMS= 0.50418E-02 Markov E=    -120.714032228105     t=     1719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28353 E=    -119.213865361570     steps=  119 RMS= 0.68877E-02 Markov E=    -120.714032228105     t=     1719.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28354 E=    -120.017461409440     steps=   94 RMS= 0.79797E-02 Markov E=    -120.714032228105     t=     1719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28355 E=    -119.296374599631     steps=  102 RMS= 0.66363E-02 Markov E=    -120.714032228105     t=     1719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28356 E=    -119.911853137487     steps=  120 RMS= 0.62848E-02 Markov E=    -120.714032228105     t=     1719.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28357 E=    -119.932459270041     steps=   97 RMS= 0.55837E-02 Markov E=    -120.714032228105     t=     1719.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28358 E=    -120.655963209089     steps=  129 RMS= 0.47102E-02 Markov E=    -120.714032228105     t=     1719.5
guidesymopt> initial guidesym value for identity orientation=    -19.87151496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02458923    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73939980     iterations=    14 aa     0.420574       -0.786949       -0.796771    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80908679     iterations=    15 aa    -0.126982E-01    -1.02988         1.38742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84775151     iterations=    14 aa     0.342276         3.10135        0.670268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35925771     iterations=     8 aa     -1.88677        -1.00845       -0.294615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92349351     iterations=     6 aa     -1.21441       -0.763741        0.185872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15930699     iterations=     4 aa    -0.493713        0.239189         2.32816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84775151     iterations=    15 aa     0.537563        -2.86489       -0.577442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69729592     iterations=    19 aa    -0.303520        -2.49627        -1.07111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15079852     iterations=     9 aa     -2.71005       -0.695463        0.161679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35925771     iterations=     7 aa     0.763062        -2.32014         1.24064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69729592     iterations=    21 aa    -0.893601        0.210696        0.698940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35925771     iterations=    15 aa     -2.11480       -0.533720       -0.575490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35925771     iterations=    10 aa     0.278267         1.03183         1.02999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20953308     iterations=     9 aa     0.194840         1.44415       -0.298476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25821404     iterations=    14 aa    -0.474311        -1.22804       -0.970074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69729592     iterations=     8 aa    -0.203555        0.962362        -1.39970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15550216     iterations=    25 aa      1.54871       -0.585964       -0.467032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24760373     iterations=    13 aa    -0.629318        0.848219         2.41623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01214657     iterations=     9 aa      1.59023         1.11586        -1.10930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17458559     iterations=    14 aa     -1.73399        0.406919E-01    0.273581    
guidesymopt> BEST orientation guidesym value     -20.80908679     for aa    -0.1269820996E-01    -1.029884032         1.387419536     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6559632     RMS=    0.4710248102E-02
guidesymcheck> mean and sd:         0.4029003523        0.2572664682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.2301121389        1.2301121389       -3.2105980391
guidesymcheck> mean and sd:         0.4186039073        0.3115412831 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5629810710        2.0237257288       -3.2978867303
      59        1.7091859414        1.7930625461       -3.4291717454
guidesymcheck> suggest replacing atom       59 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28359 E=     -118.7562428901 steps=   65 RMS= 0.72670E-02                               t=     1719.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28360 E=     -119.5126247514 steps=   57 RMS= 0.78284E-02                               t=     1719.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28361 E=    -120.167193084627     steps=  184 RMS= 0.74162E-02 Markov E=    -120.655963209089     t=     1719.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28362 E=    -121.012624204276     steps=   75 RMS= 0.60644E-02 Markov E=    -120.655963209089     t=     1719.8
guidesymopt> initial guidesym value for identity orientation=    -19.89213719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16693436    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41183536     iterations=    14 aa      1.16371         1.45034         1.44752    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84816226     iterations=     8 aa     -1.10302        0.231039        -1.81401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41183536     iterations=     8 aa      1.63405       -0.436363E-01    0.864962E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68257687     iterations=    14 aa      1.72526        -1.46443       -0.440366E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84816226     iterations=    21 aa    -0.998317       -0.193759        -1.09774    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84816226     iterations=     8 aa    -0.958904       -0.283879       -0.922363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04736944     iterations=     8 aa     0.175744       -0.326032        -2.55113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41183536     iterations=    12 aa    -0.716523         1.62273        -1.65925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64629187     iterations=    12 aa     -1.94563       -0.856851       -0.238521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01793911     iterations=     8 aa    -0.453257        0.792436E-01     1.07898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58325028     iterations=    11 aa     0.875009       -0.679102        0.391235    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84816226     iterations=    17 aa     0.123191        -1.08505         1.63312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60445907     iterations=     9 aa      2.50820        0.286009        0.851041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01537520     iterations=     9 aa    -0.385112         1.45341         1.58535    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84816226     iterations=    15 aa      1.22275       -0.960794         2.96259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16693436     iterations=    13 aa    -0.128584        0.385954E-02    -1.14878    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84816226     iterations=    16 aa     -1.08344        0.100263        -1.61074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16693436     iterations=    13 aa    -0.122432        0.102348        -2.47897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16693436     iterations=    16 aa     -3.21056       -0.527713        0.739186E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84980266     iterations=    16 aa    -0.838910         1.04759        -3.03090    
guidesymopt> BEST orientation guidesym value     -20.84980266     for aa    -0.8389102333         1.047587372        -3.030896613     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0126242     RMS=    0.6064422889E-02
guidesymcheck> mean and sd:         0.4256447637        0.3374909468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7392271154        1.7392271154       -3.6344366613
guidesymcheck> mean and sd:         0.4095868259        0.2923338888 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28363 E=    -121.013013385065     steps=   63 RMS= 0.53086E-02 Markov E=    -121.012624204276     t=     1719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28364 E=    -121.011000615354     steps=   95 RMS= 0.64968E-02 Markov E=    -121.013013385065     t=     1719.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28365 E=    -120.826956589213     steps=   61 RMS= 0.69598E-02 Markov E=    -121.011000615354     t=     1719.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28366 E=    -121.012755224447     steps=   73 RMS= 0.56055E-02 Markov E=    -121.011000615354     t=     1720.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28367 E=    -121.011093260465     steps=   70 RMS= 0.54687E-02 Markov E=    -121.012755224447     t=     1720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28368 E=    -119.477697675960     steps=  141 RMS= 0.77569E-02 Markov E=    -121.011093260465     t=     1720.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28369 E=    -119.997824639955     steps=  170 RMS= 0.64749E-02 Markov E=    -121.011093260465     t=     1720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28370 E=    -120.020069128125     steps=  101 RMS= 0.52513E-02 Markov E=    -121.011093260465     t=     1720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28371 E=    -119.017353386391     steps=  101 RMS= 0.78834E-02 Markov E=    -121.011093260465     t=     1720.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28372 E=    -120.311210504546     steps=   99 RMS= 0.68426E-02 Markov E=    -121.011093260465     t=     1720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28373 E=    -120.902715958558     steps=   94 RMS= 0.55483E-02 Markov E=    -121.011093260465     t=     1720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28374 E=    -119.731573402305     steps=  128 RMS= 0.74872E-02 Markov E=    -121.011093260465     t=     1720.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28375 E=    -118.585310023593     steps=  113 RMS= 0.60788E-02 Markov E=    -121.011093260465     t=     1720.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28376 E=    -121.092200387303     steps=  132 RMS= 0.63019E-02 Markov E=    -121.011093260465     t=     1720.6
guidesymopt> initial guidesym value for identity orientation=    -20.07673719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63622882    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99689403     iterations=    13 aa    -0.135140         1.15071         1.83313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75538256     iterations=    15 aa    -0.930522       -0.695175         2.52304    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99689403     iterations=    21 aa     -2.28487        0.210961       -0.854164    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63622882     iterations=    15 aa    -0.303000         2.21004       -0.373404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17802952     iterations=     9 aa    -0.405037       -0.341750        -1.09608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08547844     iterations=     7 aa    -0.277752        0.127740        0.773795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46661580     iterations=    17 aa      1.47443       -0.840653       -0.656066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09535459     iterations=     8 aa    -0.693459       -0.361911         1.05609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75538256     iterations=    10 aa    -0.961702       -0.269982         1.86639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46414997     iterations=    11 aa     0.279991        -1.39313       -0.205361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75538256     iterations=     8 aa      1.51485        -1.72682       -0.125558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23226990     iterations=     8 aa      2.39563         1.76468        0.496329E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75538256     iterations=    17 aa     0.328043        -2.38116       -0.702508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38905638     iterations=    14 aa     -1.70366        0.700931       -0.890565E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76162480     iterations=     8 aa    -0.182742        -2.39926       -0.685060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44658963     iterations=     7 aa    -0.701016        -2.98216        0.383301    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99689403     iterations=    15 aa     -2.07161       -0.697458       -0.402977    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10903291     iterations=    10 aa     0.249049         2.27041        0.708300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75538256     iterations=    12 aa      2.29719         1.31976         1.13465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63622882     iterations=    12 aa     -1.27948        -3.26320         1.32856    
guidesymopt> BEST orientation guidesym value     -21.10903291     for aa     0.2490491095         2.270410477        0.7083003056     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0922004     RMS=    0.6301852102E-02
guidesymcheck> mean and sd:         0.4001523060        0.3084125796 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4057600656        0.3068046831 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28377 E=    -120.506307690687     steps=   63 RMS= 0.75345E-02 Markov E=    -121.092200387303     t=     1720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28378 E=    -119.441345447028     steps=  197 RMS= 0.54236E-02 Markov E=    -121.092200387303     t=     1720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28379 E=    -120.364770661306     steps=   89 RMS= 0.71100E-02 Markov E=    -121.092200387303     t=     1720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28380 E=    -119.879222375881     steps=   60 RMS= 0.75034E-02 Markov E=    -121.092200387303     t=     1720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28381 E=    -121.639598964661     steps=   81 RMS= 0.63262E-02 Markov E=    -121.092200387303     t=     1721.0
guidesymopt> initial guidesym value for identity orientation=    -19.90365382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07207708    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61398699     iterations=     9 aa     -2.62166       -0.723909         1.28531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14081252     iterations=    11 aa      2.07479        0.891533        -1.95198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65228040     iterations=    14 aa     -1.83946         2.06325        -1.45058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23640238     iterations=     7 aa     -1.68783        -1.17363         1.26296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14081252     iterations=    14 aa     -2.26647       -0.614676         2.04398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61398699     iterations=    16 aa      2.20626         1.55120        -1.26723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16134396     iterations=    14 aa    -0.453944        -1.36003         1.40074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97921359     iterations=    23 aa     0.703285E-01   -0.289441        -2.54743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61398699     iterations=     7 aa    -0.934371       -0.742102        -2.41907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92109059     iterations=    10 aa    -0.802429        0.797715         1.59021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23201895     iterations=    17 aa    -0.872589        0.620180       -0.463174E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44034224     iterations=     8 aa    -0.761336        0.366394        0.665645    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65228040     iterations=    15 aa      1.04773       -0.722788E-02    -1.30654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14416805     iterations=     8 aa     -1.35844       -0.136947       -0.941186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61398699     iterations=     8 aa     0.386737       -0.804232        0.442578E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84275308     iterations=     9 aa     0.724901        -1.06128         2.47163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25329370     iterations=     9 aa      1.92357       -0.828847         1.16710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48624854     iterations=    10 aa    -0.683975         1.88520       -0.337941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21637112     iterations=    12 aa     0.760189        -1.75708        -1.54716    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84275308     iterations=    12 aa     -1.03794       -0.210336E-01    -1.43108    
guidesymopt> BEST orientation guidesym value     -20.84275308     for aa     0.7249012779        -1.061279075         2.471633044     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6395990     RMS=    0.6326238841E-02
guidesymcheck> mean and sd:         0.4307716817        0.3585890782 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5890223098        1.5890223098       -3.1702422411
guidesymcheck> mean and sd:         0.4473911001        0.3777164888 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28382 E=    -121.439682111965     steps=   72 RMS= 0.57107E-02 Markov E=    -121.639598964661     t=     1721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28383 E=    -120.835088400284     steps=   67 RMS= 0.79663E-02 Markov E=    -121.639598964661     t=     1721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28384 E=    -119.277200764613     steps=   90 RMS= 0.57099E-02 Markov E=    -121.639598964661     t=     1721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28385 E=    -121.070397800263     steps=   89 RMS= 0.59155E-02 Markov E=    -121.639598964661     t=     1721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28386 E=    -120.606922083271     steps=   78 RMS= 0.79499E-02 Markov E=    -121.639598964661     t=     1721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28387 E=    -121.593838642912     steps=   79 RMS= 0.73545E-02 Markov E=    -121.639598964661     t=     1721.3
guidesymopt> initial guidesym value for identity orientation=    -19.92624486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12426380    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25342780     iterations=    19 aa     -1.15000         1.12748        -1.98397    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31905468     iterations=    15 aa     -2.25577       -0.139097        -1.98359    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88332266     iterations=     8 aa      1.58880         1.52686       -0.431193E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08173596     iterations=    10 aa    -0.777482        0.979488       -0.296966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64921804     iterations=    23 aa      3.74296         1.16709        0.834177    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88332266     iterations=    11 aa      2.31779        0.175829       -0.784431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09319704     iterations=     8 aa     0.710053        0.746301         2.49187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65480291     iterations=     8 aa     -2.40912        0.505973        0.929460    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88332266     iterations=    12 aa      2.12786        0.740269       -0.516574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65480291     iterations=    17 aa     0.597691         2.29187       -0.702577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21080582     iterations=     8 aa     0.973583        -1.64762        0.362151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08987452     iterations=     8 aa     -2.43962       -0.981720       -0.397920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21080582     iterations=    13 aa     0.905216         1.10415        -1.62341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45751963     iterations=     8 aa      2.24071         1.61652         1.21824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64921804     iterations=    16 aa     0.929174        -1.16562        -2.86955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21080582     iterations=    10 aa    -0.451617        -1.90264       -0.671952    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88332266     iterations=    13 aa    -0.700552       -0.625581       -0.139198    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88332266     iterations=    20 aa     -1.06166        0.934560E-01    -1.63620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08412859     iterations=    12 aa      1.36489         2.98427        0.422809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45521111     iterations=     8 aa    -0.386190E-01     2.07835       -0.744258    
guidesymopt> BEST orientation guidesym value     -20.88332266     for aa     -1.061658729        0.9345604151E-01    -1.636197261     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5938386     RMS=    0.7354474757E-02
guidesymcheck> mean and sd:         0.4270950800        0.3539552270 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7288463783        1.7288463783       -3.1986587580
guidesymcheck> mean and sd:         0.4345722525        0.3591087565 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28388 E=    -120.854233320735     steps=   84 RMS= 0.33126E-02 Markov E=    -121.593838642912     t=     1721.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28389 E=    -120.582187482555     steps=   78 RMS= 0.72514E-02 Markov E=    -121.593838642912     t=     1721.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28390 E=    -121.570080056454     steps=   79 RMS= 0.48417E-02 Markov E=    -121.593838642912     t=     1721.5
guidesymopt> initial guidesym value for identity orientation=    -19.77323197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55661407    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58423356     iterations=    13 aa    -0.712126         1.17732         2.54350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34979939     iterations=    11 aa     0.897403        0.945643         2.63445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34979939     iterations=     9 aa     -1.82550         1.27712        0.394866E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95980562     iterations=     9 aa     -1.30316        -2.22563        0.905930E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54637764     iterations=    14 aa    -0.272632E-01    0.897996       -0.948261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86703217     iterations=    11 aa      2.55564        -1.54764       -0.244920    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58423356     iterations=    14 aa      1.00319        0.193903       -0.906059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93467469     iterations=     7 aa    -0.618644       -0.620777       -0.844303E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28215332     iterations=    16 aa      1.64424        0.268041        0.412647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19767352     iterations=     9 aa     -1.87724        0.506541         1.47789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54637764     iterations=    27 aa     -1.47875        -2.11309        -1.08202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86608148     iterations=    16 aa    -0.904710        0.592097         1.97468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42703351     iterations=    19 aa      1.29789       -0.102522         1.53271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86703217     iterations=    10 aa      2.92871        0.101742       -0.850814E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75429246     iterations=     8 aa    -0.111938       -0.549585         2.59092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94568351     iterations=     7 aa     -1.93556         2.27286       -0.225836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58423356     iterations=    13 aa    -0.375661         1.17949         2.14877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58423356     iterations=    19 aa     0.702118        0.690277        0.167305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55661407     iterations=    23 aa     0.658952       -0.595562        0.761196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27755473     iterations=     6 aa     0.671241         1.75633         2.47440    
guidesymopt> BEST orientation guidesym value     -20.93467469     for aa    -0.6186439629       -0.6207774180       -0.8443026901E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5700801     RMS=    0.4841669104E-02
guidesymcheck> mean and sd:         0.3650230725        0.2905617956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3413069648        1.3413069648       -3.4692135909
guidesymcheck> mean and sd:         0.3804465742        0.3312860748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8918899462        2.6163098911       -3.7770491686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28391 E=    -120.795833222357     steps=  100 RMS= 0.69124E-02 Markov E=    -121.570080056454     t=     1721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28392 E=    -121.632241193617     steps=  100 RMS= 0.42062E-02 Markov E=    -121.570080056454     t=     1721.6
guidesymopt> initial guidesym value for identity orientation=    -19.77620991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61487242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57954683     iterations=     8 aa      1.22504        -1.97387        0.363906E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61487242     iterations=     8 aa      1.12849        0.112983         2.30754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88953075     iterations=    11 aa      2.54218         1.45941        0.788443E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13759037     iterations=     8 aa     0.785849         1.31268       -0.765401    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13290661     iterations=     9 aa     -1.82019        0.869330         1.14383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25592977     iterations=     6 aa     0.771844        -1.16142        -1.09408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26919799     iterations=     8 aa      1.22418         1.42914         1.43554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38620699     iterations=     8 aa    -0.798763        -1.06536        -2.76788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93446196     iterations=    10 aa     0.203625        0.111205         1.18540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28135970     iterations=    13 aa    -0.573260        0.963333       -0.781003    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97637192     iterations=    15 aa     0.349582         2.32506        0.598529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59338986     iterations=     9 aa     -1.35022         2.56735        -1.55509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61487242     iterations=    10 aa      1.07486       -0.327783E-01     2.07657    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97637192     iterations=    13 aa      1.60495         1.61426       -0.524765E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04567148     iterations=     7 aa     -1.68330       -0.456827        0.383822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61487242     iterations=     9 aa     0.722053       -0.553438        0.935770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26919799     iterations=    10 aa     -1.35092        0.680705       -0.565115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25592977     iterations=     8 aa      1.27107        0.717203         1.42680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59338986     iterations=     9 aa     -1.03704        -1.92936        0.502135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59338986     iterations=    11 aa      1.02012       -0.859255        -2.39292    
guidesymopt> BEST orientation guidesym value     -20.97637192     for aa     0.3495817263         2.325058970        0.5985293884     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6322412     RMS=    0.4206204257E-02
guidesymcheck> mean and sd:         0.3877301519        0.3685155921 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.7144679298        1.7144679298       -2.6742468864
      63        1.9527019921        1.9527019921       -3.8638034915
guidesymcheck> suggest replacing atom       63 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28393 E=     -120.6290864255 steps=   64 RMS= 0.62024E-02                               t=     1721.7
guidesymcheck> suggest replacing atom       17 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28394 E=     -120.3164268841 steps=   60 RMS= 0.69226E-02                               t=     1721.7
guidesymcheck> mean and sd:         0.3681855415        0.3026314366 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.3165678243        2.1655982283       -3.1432385206
      59        1.3255146774        1.5455566759       -3.3812258548
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28395 E=     -120.0819442561 steps=  104 RMS= 0.77002E-02                               t=     1721.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28396 E=     -120.6687174599 steps=   54 RMS= 0.79128E-02                               t=     1721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28397 E=    -120.513915227131     steps=   85 RMS= 0.76408E-02 Markov E=    -121.632241193617     t=     1721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28398 E=    -120.119616891159     steps=   88 RMS= 0.65286E-02 Markov E=    -121.632241193617     t=     1721.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28399 E=    -121.408429325341     steps=  115 RMS= 0.74454E-02 Markov E=    -121.632241193617     t=     1722.0
guidesymopt> initial guidesym value for identity orientation=    -19.86308077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62273643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58161904     iterations=    14 aa     -1.96981         1.23279        0.589051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01654615     iterations=    17 aa     -2.96407        0.220312        0.348349    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73045562     iterations=    12 aa    -0.165681        -2.36086        0.968804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20026451     iterations=     9 aa      1.04144         1.08208       -0.890859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62273643     iterations=     9 aa      2.46221        0.128550E-01    0.813661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47145490     iterations=     9 aa     -1.17420       -0.278297         1.42099    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73045562     iterations=    18 aa     0.749889        0.606049        0.145151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58161904     iterations=    15 aa     -1.72388         1.50644        0.427052    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86645492     iterations=     9 aa    -0.615307       -0.623175       -0.828359E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47145490     iterations=    13 aa      2.10883       -0.991278E-01    0.636822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47145490     iterations=    15 aa     -1.00305        0.443598        0.268391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93818752     iterations=    12 aa    -0.644113       -0.511487         1.05769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53051773     iterations=    17 aa     0.775652       -0.806893        0.276643    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86645492     iterations=    14 aa      2.45352       -0.674984        -1.06383    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86645492     iterations=    10 aa      1.87787         1.28986       -0.247412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07875935     iterations=    10 aa     0.400861       -0.405625         2.11063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73045562     iterations=    10 aa     0.744347        0.613214        0.162453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18121360     iterations=    10 aa      2.06256       -0.164862       -0.414840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98733068     iterations=    16 aa    -0.936067        0.682420         2.14050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73045562     iterations=     7 aa     0.752210        0.603019        0.137858    
guidesymopt> BEST orientation guidesym value     -20.86645492     for aa      2.453521385       -0.6749838872        -1.063826397     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4084293     RMS=    0.7445426938E-02
guidesymcheck> mean and sd:         0.3977817435        0.3052629891 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4046658226        1.4046658226       -2.8387058154
guidesymcheck> mean and sd:         0.4275850011        0.3800290926 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6984421091        1.7187979513       -3.5287822112
       1        1.7038752046        2.5830653040       -2.5922052002
guidesymcheck> suggest replacing atom        1 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28400 E=     -121.4088137621 steps=   32 RMS= 0.77304E-02                               t=     1722.0
guidesymcheck> suggest replacing atom       48 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28401 E=     -121.1153740818 steps=  109 RMS= 0.79956E-02                               t=     1722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28402 E=    -119.566757944541     steps=   84 RMS= 0.78484E-02 Markov E=    -121.408429325341     t=     1722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28403 E=    -121.409692486378     steps=   89 RMS= 0.68622E-02 Markov E=    -121.408429325341     t=     1722.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28404 E=    -120.715529260697     steps=  137 RMS= 0.60000E-02 Markov E=    -121.409692486378     t=     1722.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28405 E=    -120.756899751963     steps=  128 RMS= 0.32953E-02 Markov E=    -121.409692486378     t=     1722.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28406 E=    -120.663454705888     steps=   99 RMS= 0.61177E-02 Markov E=    -121.409692486378     t=     1722.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28407 E=    -119.417877015050     steps=  122 RMS= 0.76090E-02 Markov E=    -121.409692486378     t=     1722.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28408 E=    -117.952086481772     steps=   81 RMS= 0.71632E-02 Markov E=    -121.409692486378     t=     1722.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28409 E=    -120.395409467989     steps=  101 RMS= 0.71936E-02 Markov E=    -121.409692486378     t=     1722.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28410 E=    -121.409117502286     steps=   60 RMS= 0.66581E-02 Markov E=    -121.409692486378     t=     1722.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28411 E=    -119.994363001332     steps=   97 RMS= 0.60483E-02 Markov E=    -121.409117502286     t=     1722.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28412 E=    -119.693387650915     steps=  117 RMS= 0.69958E-02 Markov E=    -121.409117502286     t=     1722.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28413 E=    -120.612275885902     steps=   77 RMS= 0.74125E-02 Markov E=    -121.409117502286     t=     1722.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28414 E=    -121.217850117733     steps=   80 RMS= 0.64109E-02 Markov E=    -121.409117502286     t=     1722.8
guidesymopt> initial guidesym value for identity orientation=    -19.81187203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23192869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02263048     iterations=    13 aa    -0.106065        0.999895E-01    -2.13480    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00754517     iterations=     8 aa     0.401740         1.41016         2.53718    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78000401     iterations=    15 aa    -0.251961       -0.866249        0.803987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21703821     iterations=    11 aa     -1.25052       -0.289563       -0.311337    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78000401     iterations=     7 aa    -0.575536       -0.660396       -0.605045E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78000401     iterations=    15 aa    -0.983727       -0.848856E-02    -1.57610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12135059     iterations=    10 aa      1.18686        -2.19822        -1.48892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21703821     iterations=    11 aa      1.42556         1.23415        0.420337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47525732     iterations=    10 aa      1.82801        -1.42674        0.174948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25182109     iterations=    24 aa      1.64393        0.153782        0.306849    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08521470     iterations=     9 aa     0.658459        -1.66127        0.876150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38714822     iterations=     7 aa     -1.08509       -0.894481         2.17523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23192869     iterations=    10 aa     -1.23538       -0.655719       -0.425090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38714822     iterations=    11 aa      1.07190        -1.80017       -0.589628    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78000401     iterations=    17 aa      2.34407        0.377693       -0.714161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38714822     iterations=    12 aa    -0.986940        0.487856        0.174703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08018155     iterations=     9 aa      1.21363       -0.943227         1.02533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94243691     iterations=    14 aa     0.159163E-01   -0.275292       -0.952420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57615411     iterations=    10 aa     -2.26410        0.130814E-01   -0.711752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25182109     iterations=     9 aa     -1.44632        0.418782       -0.280234    
guidesymopt> BEST orientation guidesym value     -20.78000401     for aa    -0.2519613812       -0.8662489826        0.8039869249     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2178501     RMS=    0.6410947163E-02
guidesymcheck> mean and sd:         0.4400248835        0.4024163092 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.6748278737        1.6748278737       -2.6513320094
      48        1.6763108785        1.6763108785       -3.3946105669
guidesymcheck> suggest replacing atom       48 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28415 E=     -121.1330965044 steps=   96 RMS= 0.72558E-02                               t=     1722.9
guidesymcheck> suggest replacing atom        1 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28416 E=     -121.2175751960 steps=   32 RMS= 0.65092E-02                               t=     1722.9
guidesymcheck> mean and sd:         0.4100336749        0.3330752741 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4718412092        1.5012282768       -2.9481983579
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28417 E=    -121.400231104465     steps=   90 RMS= 0.44701E-02 Markov E=    -121.217850117733     t=     1723.0
guidesymopt> initial guidesym value for identity orientation=    -19.86297486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57008578    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57978876     iterations=    14 aa      2.47902        0.515706        0.989949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56640392     iterations=    14 aa     -2.39357        0.471268        0.915064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31473002     iterations=    11 aa      1.10511       -0.688880       -0.383865    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57978876     iterations=    11 aa    -0.541101        0.658640       -0.938796E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76040552     iterations=    22 aa      1.03436       -0.536459        -2.04930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57978876     iterations=    11 aa      1.25216        -1.92350       -0.166645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43250036     iterations=     9 aa    -0.931390        -1.56044         1.75443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31473002     iterations=    11 aa     0.779382        -1.12887        -1.07622    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76040552     iterations=    17 aa     -2.22194         1.10884        -1.14274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26403942     iterations=    18 aa      1.55135        -1.55919        -1.54413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56640392     iterations=    15 aa      1.04965         2.20519       -0.920687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26403942     iterations=    15 aa      1.45069         1.17018        0.387419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43250036     iterations=    12 aa      1.27330        -1.15586       -0.951900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37890352     iterations=    10 aa    -0.858778         1.00556        0.692434    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76040552     iterations=    16 aa    -0.774518         1.15438         2.70296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56640392     iterations=    10 aa     0.906462       -0.344729         1.37040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10266703     iterations=     9 aa    -0.686972        0.207778        -2.99614    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76040552     iterations=     9 aa    -0.612381         1.16443         2.52787    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76040552     iterations=    13 aa      2.18601        -1.98749         1.49121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23135274     iterations=    10 aa     -1.43547        0.932845         1.53857    
guidesymopt> BEST orientation guidesym value     -20.76040552     for aa      1.034359857       -0.5364589443        -2.049301904     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4002311     RMS=    0.4470070844E-02
guidesymcheck> mean and sd:         0.4161591071        0.2884506269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5422747085        1.5422747085       -3.8301042577
guidesymcheck> mean and sd:         0.4503551775        0.3601877225 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1621855492        2.6283205574       -3.6872529905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28418 E=    -120.305535957138     steps=   88 RMS= 0.55349E-02 Markov E=    -121.400231104465     t=     1723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28419 E=    -119.409575275765     steps=   90 RMS= 0.63519E-02 Markov E=    -121.400231104465     t=     1723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28420 E=    -118.959273259519     steps=  109 RMS= 0.68077E-02 Markov E=    -121.400231104465     t=     1723.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28421 E=    -119.808870862959     steps=  116 RMS= 0.67200E-02 Markov E=    -121.400231104465     t=     1723.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28422 E=    -120.489656719507     steps=   73 RMS= 0.73107E-02 Markov E=    -121.400231104465     t=     1723.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28423 E=    -119.786387061053     steps=  124 RMS= 0.78188E-02 Markov E=    -121.400231104465     t=     1723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28424 E=    -121.412237851369     steps=   98 RMS= 0.64452E-02 Markov E=    -121.400231104465     t=     1723.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.86485330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56799132    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67287095     iterations=    11 aa    -0.941635E-01    -2.30002        -1.19870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12964847     iterations=    10 aa     -1.79995       -0.681638        -1.54617    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94444717     iterations=    13 aa     0.725521        0.582771        0.863039E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18606884     iterations=     8 aa      1.25389        -1.66555         2.34207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56799132     iterations=    13 aa      2.61606         1.09447        -1.33650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01092674     iterations=    14 aa      2.16987       -0.772986       -0.228740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27320935     iterations=    16 aa    -0.206620         1.67577       -0.216120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56799132     iterations=    15 aa      1.05162       -0.125756         1.96396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82300236     iterations=    12 aa    -0.209172         2.37079        0.838112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42217634     iterations=    17 aa      1.23002        -1.18863       -0.978036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73090261     iterations=    13 aa      1.34420        0.362110         2.03655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20939112     iterations=     5 aa      1.80334       -0.718170         1.64137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56799132     iterations=    12 aa    -0.263123E-01     2.29202       -0.397664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27320935     iterations=    14 aa     -1.84186       -0.740142        -2.20835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35534150     iterations=     8 aa     0.512321        -1.76485        0.655252E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82300236     iterations=     7 aa    -0.733200         2.36014         1.02768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18080812     iterations=     8 aa    -0.324032       -0.357641       -0.827301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49465747     iterations=    11 aa    -0.956322       -0.655581         2.55194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50110620     iterations=    15 aa     -1.22877         1.88681       -0.320473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07190526     iterations=     7 aa     -2.97520       -0.752196        0.391325    
guidesymopt> BEST orientation guidesym value     -20.94444717     for aa     0.7255213349        0.5827706098        0.8630393885E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4122379     RMS=    0.6445239193E-02
guidesymcheck> mean and sd:         0.4088288986        0.2992281533 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4225812142        1.4225812142       -3.8439846384
guidesymcheck> mean and sd:         0.4154280628        0.2880150033 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28425 E=    -120.094812515666     steps=   92 RMS= 0.72534E-02 Markov E=    -121.412237851369     t=     1723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28426 E=    -120.630667440501     steps=   85 RMS= 0.64683E-02 Markov E=    -121.412237851369     t=     1723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28427 E=    -120.872755673498     steps=   87 RMS= 0.56068E-02 Markov E=    -121.412237851369     t=     1723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28428 E=    -121.412138358304     steps=   56 RMS= 0.71336E-02 Markov E=    -121.412237851369     t=     1723.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28429 E=    -120.073874187709     steps=  118 RMS= 0.78931E-02 Markov E=    -121.412138358304     t=     1723.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28430 E=    -121.328485383653     steps=   61 RMS= 0.63894E-02 Markov E=    -121.412138358304     t=     1723.7
guidesymopt> initial guidesym value for identity orientation=    -19.89977414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67335786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09096667     iterations=     9 aa     0.377975       -0.162873        -2.01606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01878717     iterations=    10 aa     -2.94888         1.08216       -0.622998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42369439     iterations=    16 aa      1.51693        0.778869        0.954781    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67335786     iterations=     6 aa     0.930446       -0.305949        -2.23101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59157002     iterations=     7 aa     0.439072        -2.18404       -0.919124    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70735233     iterations=    11 aa    -0.300899E-01     2.13411       -0.834238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29667474     iterations=     9 aa      1.83921        0.278099E-01     2.03752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53566298     iterations=    24 aa     0.201631E-01    0.764748        -1.09566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53566298     iterations=     9 aa      1.59330        -1.82465        0.155302    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70735233     iterations=    15 aa     0.942429       -0.623672        0.526349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42369439     iterations=    11 aa      1.14491         1.50623         1.58737    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04670897     iterations=     5 aa     0.675520        0.674482        0.293498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26174252     iterations=     8 aa      2.28554        -2.02955       -0.249152    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04670897     iterations=     9 aa     -2.28667        0.566213E-01   -0.713038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42369439     iterations=    10 aa     -1.36397        0.735340       -0.544538    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70735233     iterations=    10 aa      1.32492        0.391498         2.03683    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04670897     iterations=    12 aa     -2.18764       -0.442072       -0.475089    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04670897     iterations=     8 aa    -0.674911        -2.18395        0.707830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78524604     iterations=     9 aa     0.726165       -0.995002         2.39795    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04670897     iterations=    17 aa     -2.00611       -0.903066       -0.227997    
guidesymopt> BEST orientation guidesym value     -21.04670897     for aa     0.6755200635        0.6744816276        0.2934979125     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3284854     RMS=    0.6389388204E-02
guidesymcheck> mean and sd:         0.3892944931        0.2911229544 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3959246043        0.3040666146 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28431 E=    -120.884648264628     steps=  109 RMS= 0.73861E-02 Markov E=    -121.328485383653     t=     1723.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28432 E=    -120.048531652325     steps=  187 RMS= 0.75989E-02 Markov E=    -121.328485383653     t=     1723.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28433 E=    -120.591870753978     steps=   75 RMS= 0.75997E-02 Markov E=    -121.328485383653     t=     1724.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28434 E=    -121.142923750213     steps=   66 RMS= 0.79934E-02 Markov E=    -121.328485383653     t=     1724.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28435 E=    -121.337294972039     steps=   55 RMS= 0.69176E-02 Markov E=    -121.328485383653     t=     1724.0
guidesymopt> initial guidesym value for identity orientation=    -19.87459479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81486160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50130222     iterations=    15 aa     0.332470        0.704844        0.435945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35406533     iterations=    10 aa     -1.55968        0.389428E-01     2.04245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50875494     iterations=     9 aa     -2.24462       -0.137277         1.14917    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10916853     iterations=    11 aa      1.52147        -1.64980        -1.97652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50130222     iterations=    17 aa    -0.326258        0.861705         1.94426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00787571     iterations=     9 aa      1.55240       -0.446782        -1.79581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62515429     iterations=    16 aa     0.366465        0.765190        -1.81496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62175653     iterations=     7 aa     0.671920         1.35193        -2.51549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53481960     iterations=     9 aa      1.11288         2.16357       -0.900431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21739516     iterations=     9 aa     -1.69589       -0.270653        0.885442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10916853     iterations=     9 aa      1.12514        -1.70056         2.29778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17544305     iterations=     8 aa     0.404499         1.50619       -0.348962    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00986623     iterations=     9 aa      1.50897        -2.31262         1.43014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53481960     iterations=    16 aa    -0.425667       -0.904379        -1.58542    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00986623     iterations=    12 aa    -0.713753         1.19132         2.67277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81486160     iterations=    21 aa     -1.10388        0.365934        -2.18888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81486160     iterations=    21 aa    -0.975910         1.27505        -3.16121    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00986623     iterations=    15 aa     -2.13645         1.30787        -1.19120    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00986623     iterations=    10 aa     -2.02119         1.60134        -1.28126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62515429     iterations=    16 aa    -0.492962        0.545875        0.430015    
guidesymopt> BEST orientation guidesym value     -21.00986623     for aa     -2.021194856         1.601340828        -1.281264729     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3372950     RMS=    0.6917600892E-02
guidesymcheck> mean and sd:         0.4199170252        0.3461389102 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5539594703        1.5539594703       -3.7191447274
guidesymcheck> mean and sd:         0.4028842189        0.3106462411 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28436 E=    -120.791726213671     steps=   78 RMS= 0.79634E-02 Markov E=    -121.337294972039     t=     1724.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28437 E=    -121.003509764030     steps=   91 RMS= 0.56827E-02 Markov E=    -121.337294972039     t=     1724.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28438 E=    -118.944395701362     steps=   76 RMS= 0.70978E-02 Markov E=    -121.337294972039     t=     1724.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28439 E=    -119.627736783125     steps=   97 RMS= 0.58677E-02 Markov E=    -121.337294972039     t=     1724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28440 E=    -119.823834115584     steps=  175 RMS= 0.57773E-02 Markov E=    -121.337294972039     t=     1724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28441 E=    -120.313846413268     steps=  139 RMS= 0.74904E-02 Markov E=    -121.337294972039     t=     1724.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28442 E=    -120.296495766650     steps=   60 RMS= 0.60380E-02 Markov E=    -121.337294972039     t=     1724.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28443 E=    -120.049241192198     steps=  118 RMS= 0.69473E-02 Markov E=    -121.337294972039     t=     1724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28444 E=    -120.562783753141     steps=   68 RMS= 0.78190E-02 Markov E=    -121.337294972039     t=     1724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28445 E=    -120.557251066596     steps=   80 RMS= 0.66707E-02 Markov E=    -121.337294972039     t=     1724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28446 E=    -121.357562731377     steps=   95 RMS= 0.69687E-02 Markov E=    -121.337294972039     t=     1724.7
guidesymopt> initial guidesym value for identity orientation=    -19.78332664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55928969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15011019     iterations=    19 aa      1.07212         1.14212         1.26422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81727341     iterations=     9 aa     -2.67004        0.530715       -0.226714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86675482     iterations=     6 aa     0.812633       -0.735266         1.90850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81727341     iterations=    21 aa     0.228051        0.456785         1.81415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42271296     iterations=    19 aa    -0.295376         2.25029       -0.679736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81411414     iterations=     8 aa     0.279221        0.320126E-01   -0.204105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12250764     iterations=    12 aa     0.392881        -1.66353        0.574371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12250764     iterations=     9 aa    -0.380132         1.45083        0.660298    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81595013     iterations=    11 aa      1.36596        -2.38044         1.42873    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81595013     iterations=    14 aa     -2.26200        0.635328E-01   -0.666415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54904822     iterations=    10 aa     0.514777        -1.18158         2.14820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42271296     iterations=     9 aa     0.699135       -0.656425        0.132636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55928969     iterations=    14 aa    -0.907975E-02    -2.40511       -0.717164    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81595013     iterations=     9 aa     0.926989        0.291784       -0.492554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54904822     iterations=    18 aa      2.13368        -1.46944        -1.42484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55928969     iterations=    14 aa    -0.614131        0.590354        0.169967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39640854     iterations=    10 aa    -0.480593        0.772499         2.26354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77933244     iterations=     9 aa      1.49359        0.251191        -1.11335    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81595013     iterations=     8 aa     -1.40766        -1.69272        0.344360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42271296     iterations=    15 aa     -2.36585       -0.184153        0.968310    
guidesymopt> BEST orientation guidesym value     -20.81595013     for aa     0.9269887589        0.2917843436       -0.4925535408     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3575627     RMS=    0.6968650272E-02
guidesymcheck> mean and sd:         0.4226116440        0.3223196001 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370880835        0.3492735185 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28447 E=    -119.918980740655     steps=  141 RMS= 0.72088E-02 Markov E=    -121.357562731377     t=     1724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28448 E=    -121.358105482431     steps=   92 RMS= 0.64852E-02 Markov E=    -121.357562731377     t=     1724.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28449 E=    -120.903865514855     steps=   87 RMS= 0.55310E-02 Markov E=    -121.358105482431     t=     1724.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28450 E=    -121.113788186179     steps=   66 RMS= 0.58664E-02 Markov E=    -121.358105482431     t=     1725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28451 E=    -120.575527947591     steps=  143 RMS= 0.73977E-02 Markov E=    -121.358105482431     t=     1725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28452 E=    -120.163866301367     steps=   72 RMS= 0.79863E-02 Markov E=    -121.358105482431     t=     1725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28453 E=    -120.027051804611     steps=  126 RMS= 0.69595E-02 Markov E=    -121.358105482431     t=     1725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28454 E=    -120.452165920495     steps=  103 RMS= 0.67396E-02 Markov E=    -121.358105482431     t=     1725.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28455 E=    -121.051459666218     steps=   74 RMS= 0.59368E-02 Markov E=    -121.358105482431     t=     1725.3
guidesymopt> initial guidesym value for identity orientation=    -19.83841894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58088970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09556582     iterations=    11 aa     0.156788       -0.208406         2.80487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50230436     iterations=     9 aa     0.966946       -0.507185        0.768567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83168648     iterations=    10 aa      1.01316       -0.182778        -1.36569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66197722     iterations=    26 aa      1.75839        -1.39729        0.116671    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83168648     iterations=     9 aa    -0.186417         1.16114         2.11945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82892542     iterations=     9 aa     -1.97672        0.882416        -1.66169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50230436     iterations=    18 aa     0.188157        -1.08571       -0.883503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95271913     iterations=     6 aa    -0.810422        0.581577         1.98522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66197722     iterations=    12 aa     -2.47697        -1.67972        -1.41493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83168648     iterations=    17 aa     0.953673        0.159678       -0.735877    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83168648     iterations=    10 aa     -1.10143        -1.96669        0.546870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40940856     iterations=    17 aa     -1.40492        0.195406        -1.69320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22761248     iterations=    14 aa    -0.226155         1.19610       -0.312354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50230436     iterations=    11 aa      1.03534       -0.401713        0.970874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39717809     iterations=    12 aa     0.870409        0.908560E-03    -1.62561    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83168648     iterations=     7 aa     -2.24681       -0.166099       -0.541322    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83168648     iterations=     7 aa     -2.15085         1.21684        -1.11096    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83168648     iterations=    12 aa     0.713479        0.622031        0.282165    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83168648     iterations=    14 aa    -0.827546E-01     1.13532         1.96792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58088970     iterations=    30 aa     0.457947        -3.57650        -1.15954    
guidesymopt> BEST orientation guidesym value     -20.83168648     for aa      1.013157589       -0.1827776357        -1.365690605     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0514597     RMS=    0.5936820196E-02
guidesymcheck> mean and sd:         0.4497182225        0.3670814561 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538087682        0.3782348075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28456 E=    -119.509384074489     steps=  128 RMS= 0.52961E-02 Markov E=    -121.051459666218     t=     1725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28457 E=    -119.527760895866     steps=   71 RMS= 0.60926E-02 Markov E=    -121.051459666218     t=     1725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28458 E=    -121.051874396858     steps=   55 RMS= 0.67326E-02 Markov E=    -121.051459666218     t=     1725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28459 E=    -119.353391679651     steps=  102 RMS= 0.65653E-02 Markov E=    -121.051874396858     t=     1725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28460 E=    -119.482864647633     steps=   77 RMS= 0.75563E-02 Markov E=    -121.051874396858     t=     1725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28461 E=    -120.446587064392     steps=   83 RMS= 0.69111E-02 Markov E=    -121.051874396858     t=     1725.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28462 E=    -118.959115933207     steps=   77 RMS= 0.64540E-02 Markov E=    -121.051874396858     t=     1725.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28463 E=    -120.476245539359     steps=  118 RMS= 0.66718E-02 Markov E=    -121.051874396858     t=     1725.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28464 E=    -121.347918152016     steps=   80 RMS= 0.55279E-02 Markov E=    -121.051874396858     t=     1725.7
guidesymopt> initial guidesym value for identity orientation=    -19.74583358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45983577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34735504     iterations=    13 aa      2.52523        0.670267         1.42431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10134610     iterations=    17 aa    -0.158468       -0.129927       -0.256994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18045583     iterations=    13 aa    -0.871425        0.750641        -1.89532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54869517     iterations=     8 aa      2.37482        0.264523       -0.777177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16572443     iterations=     8 aa     -1.28046        -1.15798        -1.27894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34308156     iterations=    16 aa    -0.673118         2.33430       -0.765881E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88322218     iterations=     7 aa     0.935647         2.51997        0.194344E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16835600     iterations=    10 aa      1.47770        0.825216         1.47121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15094547     iterations=     8 aa     -1.16437        -1.39950       -0.669506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45983577     iterations=    10 aa      2.39438       -0.832881        0.623781    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47984864     iterations=    10 aa     -1.35511         2.16083         1.41489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45488232     iterations=    10 aa     -2.23303        -1.50452         1.56493    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54634609     iterations=    11 aa      1.55692        -1.62700       -0.303242E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34447842     iterations=     9 aa      1.61755        0.275718        0.462155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45488232     iterations=    17 aa     -1.97597        0.861862        0.643842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18045583     iterations=     8 aa      2.19530       -0.449242       -0.597777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34308156     iterations=     7 aa    -0.837581       -0.522832        -2.59970    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54869517     iterations=     8 aa      1.03596         2.02086        0.240025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20702441     iterations=     8 aa     -1.68399       -0.370523        0.323487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88322218     iterations=     6 aa     0.612906       -0.295536         2.94224    
guidesymopt> BEST orientation guidesym value     -20.54869517     for aa      1.035961483         2.020856859        0.2400253713     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3479182     RMS=    0.5527877556E-02
guidesymcheck> mean and sd:         0.4486314417        0.3192084241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6288709104        1.6288709104       -3.7524519223
guidesymcheck> mean and sd:         0.4594522193        0.3337771636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9445938358        3.1323418313       -3.5469896833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28465 E=    -121.346707484274     steps=   75 RMS= 0.79082E-02 Markov E=    -121.347918152016     t=     1725.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28466 E=    -121.202185702354     steps=   70 RMS= 0.54466E-02 Markov E=    -121.346707484274     t=     1725.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28467 E=    -121.347344701780     steps=   47 RMS= 0.78807E-02 Markov E=    -121.346707484274     t=     1725.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28468 E=    -121.397418337188     steps=   99 RMS= 0.74774E-02 Markov E=    -121.347344701780     t=     1726.0
guidesymopt> initial guidesym value for identity orientation=    -19.53374635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19986077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80339755     iterations=     8 aa    -0.200977       -0.204955E-01    -1.16621    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33801307     iterations=    19 aa     0.737087         1.00110        -2.56075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17486586     iterations=    17 aa     -1.20687        -2.01742        -1.04279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93753294     iterations=    12 aa     0.912513        -1.45074         1.71427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24865795     iterations=     9 aa    -0.652832        0.370209         1.05970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70947960     iterations=     7 aa     0.248367        0.534417E-01     2.82634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64962440     iterations=     8 aa     -1.25077         1.94432        0.734462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98590777     iterations=     7 aa     0.781537         1.37241       -0.774459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17486586     iterations=    14 aa    -0.965540        0.486235         1.26995    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59217243     iterations=    12 aa     0.345552        0.965315         1.13215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19117161     iterations=     8 aa      1.35597        0.771243         2.42447    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59217243     iterations=     9 aa      1.03631        -2.41406         1.34837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58855554     iterations=    20 aa     0.637070       -0.988346         2.32034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17486586     iterations=    10 aa    -0.765248        0.690505        0.786217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80339755     iterations=    14 aa      2.98421        0.891776E-01   -0.174346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58855554     iterations=     8 aa    -0.118910         2.36341        0.778573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95629847     iterations=     8 aa     0.972971         1.29958         1.51815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76987570     iterations=    10 aa      1.64113        0.765085       -0.826676E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59217243     iterations=    14 aa      1.57639        -2.28669         1.45577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58855554     iterations=     7 aa      2.32492        0.375210       -0.746027    
guidesymopt> BEST orientation guidesym value     -20.59217243     for aa      1.036307316        -2.414063345         1.348372257     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3974183     RMS=    0.7477397707E-02
guidesymcheck> mean and sd:         0.4848096656        0.4141913962 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7556438213        1.7556438213       -2.4720955367
guidesymcheck> mean and sd:         0.4569713733        0.3673062468 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28469 E=    -119.445287797390     steps=  103 RMS= 0.70368E-02 Markov E=    -121.397418337188     t=     1726.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28470 E=    -121.397490599714     steps=   67 RMS= 0.66560E-02 Markov E=    -121.397418337188     t=     1726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28471 E=    -120.478684077993     steps=   94 RMS= 0.72033E-02 Markov E=    -121.397490599714     t=     1726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28472 E=    -121.374295176114     steps=  111 RMS= 0.69003E-02 Markov E=    -121.397490599714     t=     1726.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28473 E=    -120.286214565557     steps=   97 RMS= 0.69673E-02 Markov E=    -121.397490599714     t=     1726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28474 E=    -120.198286890199     steps=   89 RMS= 0.66602E-02 Markov E=    -121.397490599714     t=     1726.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28475 E=    -120.994197568328     steps=   71 RMS= 0.68088E-02 Markov E=    -121.397490599714     t=     1726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28476 E=    -120.709697325588     steps=   92 RMS= 0.46396E-02 Markov E=    -121.397490599714     t=     1726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28477 E=    -121.065432036344     steps=  104 RMS= 0.43623E-02 Markov E=    -121.397490599714     t=     1726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28478 E=    -121.374120104529     steps=   60 RMS= 0.66211E-02 Markov E=    -121.397490599714     t=     1726.5
guidesymopt> initial guidesym value for identity orientation=    -19.54771167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42358502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84237923     iterations=     9 aa      1.91535        -1.11995       -0.977203    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67575870     iterations=     9 aa     -1.98749       -0.900365       -0.193081    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67575870     iterations=    19 aa     -1.94882       -0.975429       -0.149102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85921300     iterations=    11 aa      2.62298         1.38016       -0.822541E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96974334     iterations=    13 aa    -0.351963        -1.60477       -0.236856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66003389     iterations=    16 aa    -0.324708       -0.177425E-01     1.63982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96974334     iterations=    14 aa    -0.869722         1.33404         1.01533    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67575870     iterations=     9 aa     -2.18988         1.05913        -1.10382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71038208     iterations=    12 aa     0.112198       -0.425497        -1.21073    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67575870     iterations=    14 aa      1.37085        -2.35781         1.42724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08514186     iterations=    13 aa      1.84233        0.669663       -0.691905    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34816881     iterations=    22 aa    -0.730034        -2.39250        -1.00270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66003389     iterations=    11 aa    -0.835604E-04    0.322689        -1.58547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34816881     iterations=    21 aa      1.08592        -1.99910       -0.242483    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67575870     iterations=    13 aa     -1.99501       -0.885097       -0.201922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42358502     iterations=     7 aa    -0.908954       -0.283539       -0.954553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17088072     iterations=     9 aa     -2.51626       -0.448089         1.38521    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67575870     iterations=    10 aa     0.958748        0.229794       -0.661491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19119805     iterations=     8 aa     -1.15079        -1.07639        -2.57129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19119805     iterations=    16 aa     0.782244       -0.772392        0.203759    
guidesymopt> BEST orientation guidesym value     -20.67575870     for aa      1.370853929        -2.357812112         1.427243965     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3741201     RMS=    0.6621064089E-02
guidesymcheck> mean and sd:         0.4601377718        0.3815183616 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4359269470        0.3385301356 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28479 E=    -121.359492648665     steps=   73 RMS= 0.68931E-02 Markov E=    -121.374120104529     t=     1726.6
guidesymopt> initial guidesym value for identity orientation=    -19.73959606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61463800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11870022     iterations=     9 aa     -1.32974         1.17076        0.844901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32569374     iterations=    14 aa      2.35293       -0.853968        0.516159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06367132     iterations=     9 aa    -0.436865        -1.87823        -2.39294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36268897     iterations=    10 aa     -1.16924       -0.264789         1.46217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36268897     iterations=     6 aa    -0.306251        -2.33832        -1.26212    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61463800     iterations=    12 aa      2.41199       -0.629767        -1.12629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27608824     iterations=    11 aa     0.826083       -0.479529         1.22806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32569374     iterations=    20 aa      1.97346         2.41860         1.11979    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96797080     iterations=    17 aa     -2.06276       -0.728409       -0.301190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54623468     iterations=     9 aa     -1.56978         1.26187        0.263478    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96797080     iterations=    12 aa     -1.85894        -1.12450       -0.684389E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05619014     iterations=     8 aa     -1.32459        0.335740         1.47865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14373503     iterations=    11 aa     0.875718         1.46974         1.65180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61463800     iterations=     7 aa    -0.715828       -0.607307       -0.274278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09268420     iterations=     8 aa      1.77422       -0.969878         1.06297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28271868     iterations=    13 aa     -1.04997         1.27259        -1.15594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54623468     iterations=     9 aa    -0.899017         1.80443       -0.287847    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96797080     iterations=    16 aa     -1.85833        -1.12548       -0.678277E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48408139     iterations=    12 aa     0.103183        0.806127         1.03984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06784043     iterations=     9 aa     0.658664E-01     2.16169         1.46449    
guidesymopt> BEST orientation guidesym value     -20.96797080     for aa     -1.858943947        -1.124496149       -0.6843893023E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3594926     RMS=    0.6893058620E-02
guidesymcheck> mean and sd:         0.4053735076        0.3387859142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3885004694        0.2980160698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28480 E=    -120.023492046637     steps=   93 RMS= 0.77694E-02 Markov E=    -121.359492648665     t=     1726.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28481 E=    -121.359207120836     steps=   68 RMS= 0.63738E-02 Markov E=    -121.359492648665     t=     1726.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28482 E=    -121.097046937383     steps=   58 RMS= 0.70877E-02 Markov E=    -121.359207120836     t=     1726.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28483 E=    -119.112135150250     steps=  130 RMS= 0.71642E-02 Markov E=    -121.359207120836     t=     1726.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28484 E=    -121.283060763820     steps=   91 RMS= 0.58530E-02 Markov E=    -121.359207120836     t=     1726.9
guidesymopt> initial guidesym value for identity orientation=    -19.84729226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88049872    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08865171     iterations=     8 aa      2.36195        -1.91740       -0.170231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08865171     iterations=    12 aa    -0.147664        0.168544E-01   -0.598334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66670796     iterations=    15 aa      1.25613        0.319280         1.86156    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47051191     iterations=     9 aa    -0.736041        -1.01436         2.92710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44185100     iterations=    28 aa     -2.33271       -0.594847         1.00202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02342283     iterations=     8 aa     -2.08630        0.378906         1.51001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59807800     iterations=    13 aa      1.54095         2.10998         1.69488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66670796     iterations=    12 aa     -2.11875        -1.39578         1.50978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19869616     iterations=     9 aa     -1.54140       -0.557706        0.848411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66670796     iterations=    11 aa     0.480836         2.23204        -1.14620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02342283     iterations=    14 aa     0.914793         1.71161        -1.04899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97923643     iterations=     9 aa    -0.391723       -0.333868        -1.12593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72193600     iterations=    11 aa      1.00331       -0.931509         2.66627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59807800     iterations=     8 aa     0.318774        -2.12554        -1.01606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72193600     iterations=    12 aa    -0.697109         2.30694         1.01085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72193600     iterations=    20 aa     -1.14019        0.761162        -2.67041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47051191     iterations=    15 aa      2.37202         1.00615        0.957786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12916284     iterations=    12 aa    -0.754639        -2.37206         1.90882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99774065     iterations=     6 aa     0.435373        0.336286         2.69120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44185100     iterations=    11 aa     0.503371       -0.816989       -0.583885    
guidesymopt> BEST orientation guidesym value     -20.88049872     for aa     -1.483516440        -1.630751011        0.2102656113     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2830608     RMS=    0.5853006980E-02
guidesymcheck> mean and sd:         0.4312759310        0.3734048142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9654045400        1.9654045400       -2.7266457806
guidesymcheck> mean and sd:         0.4080038655        0.3244972134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6637536167        3.1149897397       -3.1169180789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28485 E=    -120.782019810806     steps=   61 RMS= 0.67775E-02 Markov E=    -121.283060763820     t=     1726.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28486 E=    -121.285927757019     steps=   60 RMS= 0.79843E-02 Markov E=    -121.283060763820     t=     1727.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28487 E=    -120.731951606224     steps=   87 RMS= 0.61894E-02 Markov E=    -121.285927757019     t=     1727.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28488 E=    -119.689566812754     steps=   82 RMS= 0.61375E-02 Markov E=    -121.285927757019     t=     1727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28489 E=    -120.819664292428     steps=   68 RMS= 0.52108E-02 Markov E=    -121.285927757019     t=     1727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28490 E=    -119.995636308636     steps=   83 RMS= 0.69983E-02 Markov E=    -121.285927757019     t=     1727.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28491 E=    -120.569001633792     steps=   79 RMS= 0.70727E-02 Markov E=    -121.285927757019     t=     1727.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28492 E=    -119.941992585558     steps=  139 RMS= 0.75570E-02 Markov E=    -121.285927757019     t=     1727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28493 E=    -121.283645286639     steps=   62 RMS= 0.50809E-02 Markov E=    -121.285927757019     t=     1727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28494 E=    -121.433203893796     steps=   57 RMS= 0.70741E-02 Markov E=    -121.283645286639     t=     1727.3
guidesymopt> initial guidesym value for identity orientation=    -19.87153031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12661931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76861274     iterations=    13 aa      1.03260       -0.217401        -1.58829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17320107     iterations=     9 aa     -1.03773        -2.07415         1.78024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12508461     iterations=    17 aa    -0.138088       -0.162305         2.13227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73194200     iterations=    17 aa      2.42609       -0.926879        -1.28668    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76861274     iterations=    16 aa     0.208651        0.991674         1.30024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12661931     iterations=     9 aa      2.36342        -1.94334       -0.150050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58857067     iterations=     9 aa     0.708811         2.32571        -1.17182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55850356     iterations=    21 aa    -0.666819        -2.55876        -1.03998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55850356     iterations=    20 aa     0.925008        0.952810        -3.09662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73194200     iterations=     7 aa      2.42153       -0.963464        -1.29593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91469727     iterations=    14 aa      1.70574       -0.303831        -1.17621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18927743     iterations=    20 aa    -0.615372        -2.07718         1.77557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17320107     iterations=     9 aa    -0.861200        -2.24258         1.86739    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76861274     iterations=    14 aa     0.623933E-01     1.05015         1.56855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97324605     iterations=     9 aa     -1.58006         2.18653       -0.138873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17320107     iterations=     9 aa     -1.65286        -1.13751         1.21491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17320107     iterations=    13 aa     0.105191         2.26801        -1.71997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12661931     iterations=    11 aa    -0.755905E-01   -0.116962         1.57350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55850356     iterations=     7 aa    -0.783354       -0.872660         2.74573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18927743     iterations=    16 aa     0.722345         1.55414         1.84934    
guidesymopt> BEST orientation guidesym value     -20.76861274     for aa     0.2086511874        0.9916742862         1.300244754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4332039     RMS=    0.7074092270E-02
guidesymcheck> mean and sd:         0.4626748513        0.3869790334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6904359474        1.6904359474       -3.1594757659
guidesymcheck> mean and sd:         0.4618813977        0.3940868313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8219258666        3.5123618140       -3.1594757659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28495 E=    -120.894408256606     steps=   89 RMS= 0.76033E-02 Markov E=    -121.433203893796     t=     1727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28496 E=    -120.852422809856     steps=  115 RMS= 0.42481E-02 Markov E=    -121.433203893796     t=     1727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28497 E=    -120.532959361217     steps=   95 RMS= 0.78575E-02 Markov E=    -121.433203893796     t=     1727.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28498 E=    -121.470234199556     steps=   64 RMS= 0.65329E-02 Markov E=    -121.433203893796     t=     1727.6
guidesymopt> initial guidesym value for identity orientation=    -19.89703843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44192692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76405091     iterations=     7 aa    -0.839057       -0.472992       -0.804152    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76405091     iterations=    12 aa     0.544596E-01    -1.00386         1.24716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56505586     iterations=    21 aa     -1.65528         1.37006        0.703710E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76645320     iterations=    10 aa    -0.305206E-01     1.09239         1.70673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56505586     iterations=    18 aa    -0.903303         1.98734       -0.452581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22825811     iterations=    17 aa    -0.677664E-01     2.25727         1.15800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56505586     iterations=    27 aa      1.01046         1.13134         2.79684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34533639     iterations=    19 aa     -1.27736         2.11393       -0.440149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63982829     iterations=    15 aa     0.565550        -2.07484       -0.868277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08180126     iterations=    10 aa      1.17319        -1.01357       -0.818684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19781563     iterations=    14 aa     -1.54439         1.08311       -0.421995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63982829     iterations=    13 aa      1.95277         1.38878         1.39136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08507932     iterations=    15 aa     -2.53156        -1.55488        0.799773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19466853     iterations=     7 aa    -0.818333       -0.237019         2.40743    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76405091     iterations=    12 aa      1.47882         1.64154       -0.123357    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76645320     iterations=     6 aa     -2.30385        0.677913        -1.00627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96967241     iterations=     9 aa     0.762973         1.78064        -1.01982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06979071     iterations=    15 aa      1.05791         1.03532        -2.13551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11067290     iterations=    10 aa    -0.195162        0.156835E-01    0.525407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17883197     iterations=    22 aa     -1.67339        0.520025       -0.417646    
guidesymopt> BEST orientation guidesym value     -20.76645320     for aa    -0.3052063508E-01     1.092391155         1.706729303     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4702342     RMS=    0.6532899652E-02
guidesymcheck> mean and sd:         0.4643700967        0.4102951661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9099512207        1.9099512207       -3.0656169480
guidesymcheck> mean and sd:         0.4366188738        0.3527804414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5039075503        2.5985437888       -3.7384921017
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28499 E=    -119.625991883948     steps=  103 RMS= 0.57504E-02 Markov E=    -121.470234199556     t=     1727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28500 E=    -121.467871177205     steps=   66 RMS= 0.65030E-02 Markov E=    -121.470234199556     t=     1727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28501 E=    -119.729669325444     steps=   60 RMS= 0.79397E-02 Markov E=    -121.467871177205     t=     1727.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28502 E=    -121.470865522383     steps=   64 RMS= 0.74285E-02 Markov E=    -121.467871177205     t=     1727.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28503 E=    -121.468105185254     steps=   63 RMS= 0.74124E-02 Markov E=    -121.470865522383     t=     1727.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28504 E=    -119.584741533927     steps=  123 RMS= 0.79017E-02 Markov E=    -121.468105185254     t=     1727.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28505 E=    -119.821195052064     steps=   91 RMS= 0.53152E-02 Markov E=    -121.468105185254     t=     1728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28506 E=    -120.962492418795     steps=   77 RMS= 0.64876E-02 Markov E=    -121.468105185254     t=     1728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28507 E=    -120.179128521825     steps=   73 RMS= 0.78907E-02 Markov E=    -121.468105185254     t=     1728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28508 E=    -119.765702943626     steps=  193 RMS= 0.68416E-02 Markov E=    -121.468105185254     t=     1728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28509 E=    -121.469416427681     steps=   57 RMS= 0.63842E-02 Markov E=    -121.468105185254     t=     1728.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28510 E=    -119.481920060367     steps=   96 RMS= 0.77667E-02 Markov E=    -121.469416427681     t=     1728.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28511 E=    -118.947928390524     steps=  156 RMS= 0.66154E-02 Markov E=    -121.469416427681     t=     1728.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28512 E=    -121.059266134939     steps=  103 RMS= 0.44135E-02 Markov E=    -121.469416427681     t=     1728.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28513 E=    -121.305951422366     steps=   76 RMS= 0.74780E-02 Markov E=    -121.469416427681     t=     1728.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28514 E=    -121.468364277424     steps=   68 RMS= 0.48343E-02 Markov E=    -121.469416427681     t=     1728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28515 E=    -120.983074788966     steps=   77 RMS= 0.77085E-02 Markov E=    -121.468364277424     t=     1728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28516 E=    -119.904291439687     steps=  105 RMS= 0.78376E-02 Markov E=    -121.468364277424     t=     1728.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28517 E=    -121.433462521945     steps=  167 RMS= 0.66819E-02 Markov E=    -121.468364277424     t=     1728.7
guidesymopt> initial guidesym value for identity orientation=    -20.04544707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71590289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27905218     iterations=    15 aa     -1.04547        0.181817        -1.03589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37053310     iterations=    22 aa     0.826649         1.48739         2.22780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69795098     iterations=    14 aa     0.696490       -0.904734       -0.240895    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76750452     iterations=    11 aa    -0.288498         1.14863         1.98188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34775192     iterations=    14 aa     0.940757        -1.34502        -1.45531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69795098     iterations=    15 aa    -0.154197         2.11958       -0.895676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48481564     iterations=    11 aa     0.453344        0.340698       -0.601189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05820542     iterations=    12 aa     -1.33643       -0.250448        0.169042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65956035     iterations=    15 aa      1.74061        -1.51985       -0.329137E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34786317     iterations=     9 aa     0.768861        -2.97884       -0.246012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68057541     iterations=     9 aa     -2.18713        -1.65335         1.43726    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48856725     iterations=    15 aa     0.911593       -0.576372         1.01683    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48856725     iterations=    18 aa      1.15369       -0.230294         1.66896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34775192     iterations=     9 aa     -1.20307         1.38828        -1.18590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34786317     iterations=    10 aa      1.77681         2.47488        0.221018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29774181     iterations=     8 aa      2.49411         1.11192        0.621711    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81357685     iterations=     7 aa      2.00373         1.04247       -0.508251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34775192     iterations=     8 aa     -1.08560        -1.60303         1.47498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34775192     iterations=    34 aa      1.44810        0.224576        0.329054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35202485     iterations=    12 aa     0.459369        -1.57383         1.84474    
guidesymopt> BEST orientation guidesym value     -20.81357685     for aa      2.003730974         1.042470166       -0.5082511651     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4334625     RMS=    0.6681917652E-02
guidesymcheck> mean and sd:         0.4312713797        0.3250690016 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.4849242207        1.4849242207       -3.4267488827
      32        1.6553260316        1.6553260316       -3.5876876135
guidesymcheck> suggest replacing atom       32 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28518 E=     -120.2932032667 steps=   71 RMS= 0.60083E-02                               t=     1728.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28519 E=     -120.8290160653 steps=   85 RMS= 0.52931E-02                               t=     1728.8
guidesymcheck> mean and sd:         0.4235199966        0.3125947671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4522730245        1.7261305204       -3.2472816820
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28520 E=    -120.826979189863     steps=  104 RMS= 0.63987E-02 Markov E=    -121.433462521945     t=     1728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28521 E=    -119.645423316594     steps=  120 RMS= 0.61299E-02 Markov E=    -121.433462521945     t=     1728.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28522 E=    -120.116964766356     steps=  102 RMS= 0.74031E-02 Markov E=    -121.433462521945     t=     1729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28523 E=    -121.433111990966     steps=   73 RMS= 0.79847E-02 Markov E=    -121.433462521945     t=     1729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28524 E=    -119.836646346414     steps=   75 RMS= 0.66279E-02 Markov E=    -121.433111990966     t=     1729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28525 E=    -121.433813880837     steps=   87 RMS= 0.61445E-02 Markov E=    -121.433111990966     t=     1729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28526 E=    -120.916628369225     steps=  137 RMS= 0.77192E-02 Markov E=    -121.433813880837     t=     1729.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28527 E=    -119.263545082055     steps=  115 RMS= 0.64867E-02 Markov E=    -121.433813880837     t=     1729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28528 E=    -121.434338357154     steps=   78 RMS= 0.51955E-02 Markov E=    -121.433813880837     t=     1729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28529 E=    -120.573112784992     steps=  136 RMS= 0.76119E-02 Markov E=    -121.434338357154     t=     1729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28530 E=    -120.824879023094     steps=   66 RMS= 0.63884E-02 Markov E=    -121.434338357154     t=     1729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28531 E=    -118.249954302769     steps=   82 RMS= 0.74821E-02 Markov E=    -121.434338357154     t=     1729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28532 E=    -119.160533722617     steps=   86 RMS= 0.79920E-02 Markov E=    -121.434338357154     t=     1729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28533 E=    -121.099601128537     steps=   83 RMS= 0.67198E-02 Markov E=    -121.434338357154     t=     1729.6
guidesymopt> initial guidesym value for identity orientation=    -20.06096424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72534526    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72584633     iterations=    11 aa     0.128698        -1.04103        -1.18407    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76470800     iterations=    19 aa      2.33813        -1.18134        -1.31449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03357077     iterations=     7 aa     0.505775         1.40622        0.413263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19170400     iterations=    10 aa      1.93421       -0.489847        -1.41389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72584633     iterations=     7 aa      1.12898        0.228136         1.81205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28426699     iterations=    14 aa      2.30472       -0.394297         1.35984    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76470800     iterations=    11 aa    -0.347944       -0.903927        0.612196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25694429     iterations=    18 aa      1.51487       -0.370527       -0.290631E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76265147     iterations=    11 aa     0.183320E-01   -0.948682         1.51167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72534526     iterations=    11 aa     0.789097        0.584216        0.342960E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49776143     iterations=    27 aa      2.31959       -0.156977         1.98013    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76470800     iterations=     9 aa    -0.899207       -0.398175       -0.837595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09491610     iterations=     7 aa     -2.51670       -0.828614E-02    0.455866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60521066     iterations=    11 aa     0.423352E-01    -2.38509       -0.457029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32026457     iterations=    10 aa    -0.157698        0.720013         1.79351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98098121     iterations=     8 aa     0.104492        -1.90645        -1.22825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28426699     iterations=     8 aa     0.286395         1.13977       -0.873936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10242381     iterations=     8 aa     0.828758        -1.25334         1.62461    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76265147     iterations=    13 aa    -0.471037       -0.718992        0.395675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72534526     iterations=    10 aa      1.03594       -0.679310        -2.15924    
guidesymopt> BEST orientation guidesym value     -20.76470800     for aa    -0.8992071900       -0.3981746226       -0.8375946871     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0996011     RMS=    0.6719771057E-02
guidesymcheck> mean and sd:         0.4401029028        0.3094168887 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4285056596        0.2931558007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4386122136        2.5489733437       -3.5289063735
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28534 E=    -120.549252079108     steps=   83 RMS= 0.58259E-02 Markov E=    -121.099601128537     t=     1729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28535 E=    -119.968800218228     steps=   79 RMS= 0.70272E-02 Markov E=    -121.099601128537     t=     1729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28536 E=    -118.018698402975     steps=   84 RMS= 0.79983E-02 Markov E=    -121.099601128537     t=     1729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28537 E=    -121.088640769924     steps=   63 RMS= 0.69205E-02 Markov E=    -121.099601128537     t=     1729.8
guidesymopt> initial guidesym value for identity orientation=    -20.07472572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73171478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23130462     iterations=    17 aa    -0.518114         2.94174       -0.388751    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74863716     iterations=    15 aa     0.455906         2.33643        -1.04715    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74863716     iterations=    11 aa     0.358115       -0.941630       -0.754673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38891314     iterations=    16 aa    -0.104729        0.322951        -1.26360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73171478     iterations=    15 aa     -2.22090        0.982148        -1.12731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35129516     iterations=    15 aa     0.733246        0.293358E-01    -1.63108    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78880625     iterations=     9 aa      1.92820        -2.34975        -1.42539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74863716     iterations=    11 aa      1.83415         2.01472        -1.45279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08862809     iterations=     9 aa    -0.311145         1.97639         1.73009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43387064     iterations=    10 aa     0.725664         1.95021        0.101168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73171478     iterations=    12 aa     0.314675        0.990726         1.13518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98701511     iterations=    11 aa     -1.51114        -1.51430        -2.14857    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98701511     iterations=     5 aa    -0.331856         1.59999       -0.784345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73171478     iterations=    12 aa      1.43163        -2.29480         1.43478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23130462     iterations=    20 aa      2.64615         1.95878       -0.383777    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51312032     iterations=     8 aa     -1.16333       -0.285432         2.10201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73171478     iterations=    12 aa      3.05973        -1.24510         1.50706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08862809     iterations=    15 aa      1.69074        0.105652       -0.702394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68156017     iterations=    13 aa     -1.00621        -1.19269        -2.26758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52752468     iterations=    10 aa    -0.714862        0.473023        0.894067    
guidesymopt> BEST orientation guidesym value     -20.78880625     for aa      1.928198505        -2.349745211        -1.425387003     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0886408     RMS=    0.6920543527E-02
guidesymcheck> mean and sd:         0.4410932927        0.3025808872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6044941726        1.6044941726       -3.5635691808
guidesymcheck> mean and sd:         0.4307532025        0.2948748019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3519224932        1.8547455737       -3.4316327179
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28538 E=    -119.978305559108     steps=   83 RMS= 0.67357E-02 Markov E=    -121.088640769924     t=     1729.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28539 E=    -120.100378380275     steps=  131 RMS= 0.52316E-02 Markov E=    -121.088640769924     t=     1729.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28540 E=    -120.827056701227     steps=   58 RMS= 0.63317E-02 Markov E=    -121.088640769924     t=     1730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28541 E=    -119.173706389684     steps=   97 RMS= 0.67309E-02 Markov E=    -121.088640769924     t=     1730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28542 E=    -119.908121513869     steps=  123 RMS= 0.78613E-02 Markov E=    -121.088640769924     t=     1730.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28543 E=    -120.802523433370     steps=  107 RMS= 0.59821E-02 Markov E=    -121.088640769924     t=     1730.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28544 E=    -121.139602960599     steps=   85 RMS= 0.46808E-02 Markov E=    -121.088640769924     t=     1730.2
guidesymopt> initial guidesym value for identity orientation=    -20.11630968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62272673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06145456     iterations=     8 aa    -0.127566         1.51515        -1.24920    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76878535     iterations=    10 aa      1.08822        0.290942E-01     1.41519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23909746     iterations=    16 aa      3.25828        0.268293       -0.326380    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76878535     iterations=    10 aa      1.00090       -0.245752        0.932281    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76878535     iterations=    13 aa     -2.26469        0.102969        0.792823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29823150     iterations=    16 aa     -1.58102        -1.12644        -1.26025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20364547     iterations=    15 aa    -0.190882         2.58251        -1.90189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72764756     iterations=    11 aa     -2.26255        0.250152       -0.898978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72764756     iterations=     6 aa     -1.71937        -1.25718       -0.608847E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72764756     iterations=     7 aa     0.908241        0.462677       -0.386576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13042886     iterations=    11 aa    -0.333217        -3.11832        0.706555E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11668257     iterations=    12 aa     -1.28905         1.34881         1.70837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72764756     iterations=     7 aa    -0.107710E-02    -2.31464        0.994824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12921811     iterations=    12 aa      1.78897         1.96216        0.859624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22388386     iterations=    10 aa     -1.25698        -1.83385         1.63819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16110228     iterations=    17 aa     0.606229         1.68599        0.622784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14316519     iterations=     7 aa      3.02195        0.322332       -0.423482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62272673     iterations=    15 aa    -0.571707        -2.50901       -0.959319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72764756     iterations=    11 aa     0.722162        0.711313        0.173259    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76878535     iterations=     9 aa     -1.55941         1.48310       -0.112562E-01
guidesymopt> BEST orientation guidesym value     -20.76878535     for aa     -2.264694015        0.1029686067        0.7928226849     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1396030     RMS=    0.4680759254E-02
guidesymcheck> mean and sd:         0.4665780975        0.3466478752 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4615016922        0.3562362785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5352122919        2.4602853375       -2.9246434894
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28545 E=    -120.503847267058     steps=   68 RMS= 0.72588E-02 Markov E=    -121.139602960599     t=     1730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28546 E=    -121.139287458031     steps=   56 RMS= 0.79639E-02 Markov E=    -121.139602960599     t=     1730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28547 E=    -119.357123131814     steps=  152 RMS= 0.76355E-02 Markov E=    -121.139287458031     t=     1730.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28548 E=    -121.037212944744     steps=   63 RMS= 0.72321E-02 Markov E=    -121.139287458031     t=     1730.5
guidesymopt> initial guidesym value for identity orientation=    -20.21609025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74225813    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32776728     iterations=     6 aa     0.859624         1.20648        -1.62553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34418182     iterations=    14 aa    -0.485746        0.952627         1.52350    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74225813     iterations=    16 aa     -2.72021         1.25582         1.46632    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74225813     iterations=     9 aa      2.37035        0.174717       -0.892533    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74225813     iterations=     8 aa     -1.68906         2.03104         1.29029    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93486844     iterations=    17 aa      1.52014         2.14779        -1.37921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74225813     iterations=     8 aa      1.09691         1.92571        0.146953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62402041     iterations=     8 aa      2.49523        0.350155        0.819255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18748475     iterations=    11 aa    -0.227196         2.53235        -1.89867    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93486844     iterations=    12 aa     0.983196         1.26827         2.98193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62402041     iterations=    11 aa     0.582083        -2.34912       -0.554378    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93486844     iterations=    13 aa     -2.01953        0.865976        0.448636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27802740     iterations=    10 aa      2.02417       -0.107710        -2.42631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32776728     iterations=     8 aa     -1.10382        0.791311         1.02282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18748475     iterations=    12 aa    -0.201228         2.54502        -1.90583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74225813     iterations=    18 aa    -0.162192       -0.950179        0.890343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72339392     iterations=    12 aa    -0.217502         2.05159       -0.832237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67862071     iterations=    13 aa     0.212631         1.07243         1.35686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31756292     iterations=     9 aa      1.77329         1.25022        0.268741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32776728     iterations=     9 aa    -0.721268        -1.84094       -0.980162    
guidesymopt> BEST orientation guidesym value     -20.93486844     for aa     0.9831957725         1.268267681         2.981931646     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0372129     RMS=    0.7232085609E-02
guidesymcheck> mean and sd:         0.4399089104        0.3223363732 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4677914072        1.4677914072       -2.9375770768
guidesymcheck> mean and sd:         0.4486497985        0.3158625063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28549 E=    -121.037761961482     steps=   59 RMS= 0.73856E-02 Markov E=    -121.037212944744     t=     1730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28550 E=    -120.006079397974     steps=   75 RMS= 0.78921E-02 Markov E=    -121.037761961482     t=     1730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28551 E=    -120.168124398392     steps=   99 RMS= 0.71703E-02 Markov E=    -121.037761961482     t=     1730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28552 E=    -121.033818866137     steps=   57 RMS= 0.79558E-02 Markov E=    -121.037761961482     t=     1730.7
guidesymopt> initial guidesym value for identity orientation=    -20.22834257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84020397    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12279669     iterations=     7 aa     0.792160        -1.62041       -0.460256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58868003     iterations=    13 aa    -0.893190E-01    0.957972       -0.794181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29062905     iterations=    18 aa     0.407068       -0.244518        -1.66566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37354725     iterations=     8 aa      1.17812        -1.45063        0.458016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09800909     iterations=     8 aa    -0.186456E-01     1.65599        -1.06930    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84020397     iterations=    13 aa      1.95199         1.09081       -0.454776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25352171     iterations=    13 aa     0.452289       -0.753187        -1.23139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38124044     iterations=    12 aa      1.17049         1.31123        0.701751E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74309766     iterations=     9 aa    -0.957040        0.338599        0.519503    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01206641     iterations=     9 aa     0.263743       -0.985818       -0.929277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22494502     iterations=    10 aa    -0.149391        -2.34486         1.73109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29062905     iterations=    14 aa    -0.915501        -2.70110        0.491227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22494502     iterations=    18 aa     -1.81861       -0.372078        0.109491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36943286     iterations=     7 aa     0.851641         2.15212        0.902633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35830627     iterations=    10 aa     0.242880        0.631855        0.319509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67652589     iterations=    11 aa     0.374000E-01     1.14144         1.64451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04918077     iterations=     9 aa    -0.735332        0.176897E-01    0.283341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84020397     iterations=    12 aa    -0.941869       -0.324813        -1.08266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63172696     iterations=    10 aa    -0.384174        0.729959       -0.611841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67652589     iterations=    16 aa     0.663469        0.761384        0.410397    
guidesymopt> BEST orientation guidesym value     -21.01206641     for aa     0.2637430466       -0.9858178178       -0.9292766029     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0338189     RMS=    0.7955774297E-02
guidesymcheck> mean and sd:         0.4328260184        0.3161066036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5029843241        1.5029843241       -2.9052625034
guidesymcheck> mean and sd:         0.4337966223        0.3095451105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.3643889241        1.4602909423       -3.4743958052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28553 E=    -120.738758851107     steps=   84 RMS= 0.61313E-02 Markov E=    -121.033818866137     t=     1730.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28554 E=    -121.027625099248     steps=   59 RMS= 0.77677E-02 Markov E=    -121.033818866137     t=     1730.8
guidesymopt> initial guidesym value for identity orientation=    -20.21739657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84898694    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84898694     iterations=    10 aa    -0.920799       -0.367005       -0.992736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68498863     iterations=    11 aa     0.104856         1.11104         1.53640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34352621     iterations=    13 aa    -0.575768E-01   -0.230535         2.82104    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84898694     iterations=    18 aa     0.758041       -0.995396         2.35548    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84898694     iterations=     6 aa    -0.943888       -0.327909        -1.07489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08767968     iterations=    12 aa      1.27044       -0.965157        0.343693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33881907     iterations=    13 aa     0.732206         1.66287         2.29311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55464553     iterations=     8 aa      1.03694        -1.95191       -0.352973E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35497257     iterations=    14 aa     -2.30828       -0.913703        -1.87372    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84898694     iterations=    11 aa    -0.557766       -0.765308        0.423819E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68498863     iterations=    18 aa     -1.90080        -1.00447       -0.167984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73829292     iterations=    23 aa     0.759954         1.26442        -2.64421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37346649     iterations=     8 aa     -1.57294        0.660366        -1.91711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40300530     iterations=    11 aa      1.16148         1.07859         1.30320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56605766     iterations=    12 aa    -0.681585         1.00140         2.70168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40300530     iterations=    10 aa      1.01067         1.30981         1.55513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35401483     iterations=    18 aa     -2.19630       -0.336303        -1.84467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35704537     iterations=    10 aa      1.50016         1.61095        0.501616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34352621     iterations=    16 aa    -0.166319       -0.121510E-01    0.322958    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00970877     iterations=    10 aa     -1.76732         1.25689        0.214024    
guidesymopt> BEST orientation guidesym value     -21.00970877     for aa     -1.767323322         1.256890929        0.2140235037     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0276251     RMS=    0.7767713895E-02
guidesymcheck> mean and sd:         0.4324475677        0.3098916729 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4324782214        0.3159901735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5241067825        2.3843982064       -2.9079892986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28555 E=    -121.037454777938     steps=   57 RMS= 0.62848E-02 Markov E=    -121.027625099248     t=     1730.8
guidesymopt> initial guidesym value for identity orientation=    -20.21496907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67954849    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67954849     iterations=    19 aa      2.38200        0.157635       -0.892261    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71159922     iterations=    10 aa    -0.939720        -1.97029        0.582812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15246023     iterations=    12 aa    -0.718196         2.79100        0.131448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40123786     iterations=    10 aa      2.93456       -0.279579        0.700755E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61834338     iterations=     9 aa     0.733039        0.932770        -2.70589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15908399     iterations=    12 aa     -1.19778        0.933429       -0.983630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45058410     iterations=    12 aa     -1.13417        0.299922        -1.67558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61834338     iterations=    12 aa     0.335078        -2.39178       -0.648714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05238323     iterations=     8 aa    -0.666815       -0.421104         1.41539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67066567     iterations=    12 aa     -1.09261       -0.308915         1.66275    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67066567     iterations=    11 aa     -1.05811       -0.690907         2.18923    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71159922     iterations=     8 aa     -1.67289         2.13467        -1.50908    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71159922     iterations=    15 aa     -1.02478         2.82529        -1.60942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67954849     iterations=    18 aa    -0.358792       -0.858593        0.474299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67066567     iterations=    13 aa     0.368240        -2.25505       -0.859912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40123786     iterations=    13 aa      2.93142        0.426893        0.136445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09934526     iterations=     8 aa     0.451263         2.58479       -0.113748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40123786     iterations=     8 aa    -0.203431       -0.104571E-01    0.771791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67066567     iterations=    15 aa     0.313027         1.20517        -2.12674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35988502     iterations=     8 aa      2.40284        0.925221E-02    -1.26212    
guidesymopt> BEST orientation guidesym value     -20.71159922     for aa     -1.024777375         2.825285507        -1.609417122     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0374548     RMS=    0.6284753686E-02
guidesymcheck> mean and sd:         0.4784558671        0.3751855849 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4563201734        0.3270914905 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28556 E=    -121.038399923536     steps=   74 RMS= 0.69601E-02 Markov E=    -121.037454777938     t=     1730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28557 E=    -120.719863806881     steps=   86 RMS= 0.76347E-02 Markov E=    -121.038399923536     t=     1731.0
guidesymopt> initial guidesym value for identity orientation=    -20.02569871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66334131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34370820     iterations=     7 aa      1.06367         1.17297        -1.81163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25271638     iterations=    12 aa      1.11896       -0.754829        -1.18908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88528589     iterations=    14 aa     -2.14132        -1.35922         1.29612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45104476     iterations=    10 aa     -1.58461         1.86900         1.25038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05434120     iterations=     7 aa     0.560103        0.145940       -0.186691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21019400     iterations=     7 aa      1.20265        -1.06503         1.80585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84078789     iterations=     8 aa      1.11078       -0.141733        -1.50310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66334131     iterations=    18 aa      1.88656        -1.16032        0.473858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05881159     iterations=    10 aa      2.74308        0.495842       -0.204690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66334131     iterations=    15 aa     -2.43273        -1.45235        -1.48445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84078789     iterations=    12 aa      1.10083       -0.771260E-01    -1.40161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45104476     iterations=    12 aa    -0.789035       -0.679968       -0.733145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52204046     iterations=    16 aa     0.707176       -0.426329        0.905220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24363037     iterations=     8 aa     0.427037        -1.86795        -1.93538    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25894165     iterations=    13 aa     -1.64077       -0.912121        -1.47679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15959092     iterations=    10 aa     -2.46677       -0.500332        -1.58238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26226788     iterations=    15 aa      2.25755        -1.43312        -1.00980    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88528589     iterations=    17 aa      1.10204        0.387264         1.86301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05881159     iterations=     9 aa    -0.385161       -0.508844E-01   -0.876722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84078789     iterations=    10 aa      1.00211        -1.08489        -2.68605    
guidesymopt> BEST orientation guidesym value     -20.88528589     for aa     -2.141322943        -1.359218445         1.296120525     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7198638     RMS=    0.7634673537E-02
guidesymcheck> mean and sd:         0.4297184113        0.3166941786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4861403459        1.4861403459       -3.1612409650
guidesymcheck> mean and sd:         0.4405534749        0.3309467932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5415731870        2.4191135231       -3.0323055052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28558 E=    -120.883784180779     steps=   95 RMS= 0.63197E-02 Markov E=    -120.719863806881     t=     1731.1
guidesymopt> initial guidesym value for identity orientation=    -19.88524413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46936432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03133129     iterations=    12 aa     -1.63590         1.11170       -0.931694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23815425     iterations=    13 aa     -2.99036        -1.31820       -0.220554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06625837     iterations=     8 aa      1.42372       -0.135945       -0.641073E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03427274     iterations=    15 aa     0.886417        -2.43635        0.772546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33038086     iterations=    13 aa     0.654483        -1.24365         2.32923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03427274     iterations=     9 aa    -0.898196        0.610621         2.87727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33038086     iterations=    13 aa     -1.41061         2.16791         1.49653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23815425     iterations=     9 aa      2.54966         1.61959        0.232012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02679750     iterations=    15 aa      1.84064        -1.91985         1.03303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03269430     iterations=    16 aa      1.22531        -1.14620         1.73559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17703529     iterations=    14 aa      2.34194        0.280123       -0.611893    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86011517     iterations=    15 aa      1.06446        0.815530         2.43501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03133129     iterations=    15 aa      1.27012        0.117836        0.102071E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85784611     iterations=    11 aa      1.25512        0.723020        0.439650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85293821     iterations=     7 aa     0.232689         1.60393       -0.314007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.62588473     iterations=    12 aa      1.72522        0.537332        0.281415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46936432     iterations=    22 aa    -0.398143        -2.25153       -0.816219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06625837     iterations=    10 aa     0.875898        -1.37118        -1.52016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46936432     iterations=    21 aa     -1.22272       -0.273167         2.21651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33038086     iterations=     9 aa    -0.693626       -0.804136        0.235035    
guidesymopt> BEST orientation guidesym value     -20.86011517     for aa      1.064455324        0.8155295561         2.435007742     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8837842     RMS=    0.6319713003E-02
guidesymcheck> mean and sd:         0.4092246194        0.3222345958 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4059182322        0.3433226911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5769338085        1.7279074901       -2.8742068264
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28559 E=    -120.248276742017     steps=   98 RMS= 0.79912E-02 Markov E=    -120.883784180779     t=     1731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28560 E=    -118.906256299944     steps=  106 RMS= 0.73466E-02 Markov E=    -120.883784180779     t=     1731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28561 E=    -120.137211017971     steps=   87 RMS= 0.52876E-02 Markov E=    -120.883784180779     t=     1731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28562 E=    -120.469910164685     steps=  148 RMS= 0.79238E-02 Markov E=    -120.883784180779     t=     1731.3
guidesymopt> initial guidesym value for identity orientation=    -20.11296664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45827720    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49931598     iterations=    14 aa     -1.28723         2.76179        -1.49740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96998759     iterations=    10 aa     -1.08938        0.534282       -0.412352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48141812     iterations=    12 aa      2.15534       -0.564541        0.785312    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33423641     iterations=     6 aa    -0.159930       -0.103325        0.989082    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49931598     iterations=    19 aa     0.995939        0.111357        -1.11601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23583675     iterations=     7 aa     0.752124         1.52841       -0.712062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42672554     iterations=     6 aa     0.930785        -1.04857         2.79139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31367043     iterations=     9 aa      1.09550        0.272035        -1.45388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42672554     iterations=     6 aa     0.195333        -1.08113         1.85649    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49931598     iterations=    15 aa     0.744463        0.583786       -0.968866E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73315066     iterations=     8 aa     0.322196       -0.939183       -0.827975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33248323     iterations=     7 aa     -2.52956       -0.745394E-01   -0.995667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48141812     iterations=    11 aa    -0.417500        -2.23890       -0.931337    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73315066     iterations=    15 aa     0.842434       -0.486081        0.491489    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73315066     iterations=     8 aa     0.935894       -0.331467        0.827271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48141812     iterations=    17 aa     0.863878        -1.94816       -0.256612    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73315066     iterations=    10 aa    -0.557185E-01     2.31093       -0.827907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18712795     iterations=    19 aa      1.81658        0.955453       -0.950091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10412472     iterations=     9 aa      2.95038        0.404084       -0.964837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96998759     iterations=    12 aa    -0.392142        -1.73233         2.58704    
guidesymopt> BEST orientation guidesym value     -20.73315066     for aa     0.8424342927       -0.4860806298        0.4914885276     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4699102     RMS=    0.7923836410E-02
guidesymcheck> mean and sd:         0.4407490794        0.3101468517 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4457018959        0.3282259265 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28563 E=    -120.523161955578     steps=   98 RMS= 0.62263E-02 Markov E=    -120.469910164685     t=     1731.4
guidesymopt> initial guidesym value for identity orientation=    -20.14439660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56611565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07426242     iterations=     9 aa     -2.89351       -0.317619       -0.168510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18098215     iterations=    16 aa     -1.91240        0.442126       -0.577188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29681008     iterations=    21 aa     0.536040        -1.69400        -1.88974    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60360980     iterations=    11 aa      1.46345        -1.53113        0.111979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29681008     iterations=    11 aa      1.39923       -0.374188       -0.327589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07426242     iterations=     8 aa     0.565133E-02    0.298056         1.93041    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60360980     iterations=    10 aa     0.953072         1.04710        -2.48120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13816895     iterations=     6 aa     -1.44603        0.532364         1.55973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19238494     iterations=     7 aa     0.259730E-02    -2.29711         1.44784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29681008     iterations=     8 aa     0.792528         1.56271         1.83355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58123064     iterations=     8 aa     -2.32516        0.499822       -0.986542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57229751     iterations=    13 aa      1.77883        -2.19856        -1.47407    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58123064     iterations=     7 aa      1.02991       -0.814758        -2.47382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40995517     iterations=     8 aa    -0.578451        -1.43483       -0.204573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29681008     iterations=    12 aa    -0.320886        -2.26359         1.99933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16926027     iterations=    13 aa    -0.168657        0.310739       -0.128521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31708368     iterations=    12 aa    -0.149899         1.08882         1.35546    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81020666     iterations=    25 aa    -0.886606        -1.07524        -2.63144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01184025     iterations=     8 aa      1.39268         2.40519        0.915943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98958067     iterations=    10 aa      1.63447       -0.972798       -0.483466    
guidesymopt> BEST orientation guidesym value     -20.81020666     for aa    -0.8866062876        -1.075244963        -2.631443575     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5231620     RMS=    0.6226307852E-02
guidesymcheck> mean and sd:         0.4285239143        0.3220030872 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4393417727        0.3441911844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5178301902        2.6475368944       -3.2255176949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28564 E=    -120.104986924535     steps=   91 RMS= 0.66350E-02 Markov E=    -120.523161955578     t=     1731.5
guidesymopt> initial guidesym value for identity orientation=    -20.02490022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76218305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66900258     iterations=    16 aa     0.475852        -1.00010         2.55264    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85522654     iterations=    12 aa      1.90896         2.42870         1.56563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32868823     iterations=    16 aa     -1.78314       -0.115456E-01    -1.95695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66900258     iterations=    17 aa     0.558294         2.37863        0.670624    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85522654     iterations=    16 aa     0.255329        -2.18377       -0.508266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18889216     iterations=    15 aa      1.58907        0.597036E-01    -1.34849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61699455     iterations=    12 aa     -1.42856       -0.322151         1.75258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70144939     iterations=    16 aa     0.493207E-01    -2.38431        0.998390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66900258     iterations=     9 aa     0.884549         2.23439        0.538498    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85522654     iterations=    12 aa     -1.70445        -1.90503        -1.32253    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85522654     iterations=    11 aa    -0.295026        0.953758       -0.476897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35559919     iterations=    11 aa     -1.13860        0.681993         1.09410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44146105     iterations=     8 aa      1.41882         2.10758       -0.813808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42101951     iterations=    15 aa     0.577683        0.597166        -2.57804    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85522654     iterations=    10 aa     0.109135         1.05302        -1.21073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66900258     iterations=    16 aa      2.27657        -1.33531        -1.03428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70144939     iterations=    22 aa      1.05141       -0.146407        -1.45650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46417355     iterations=     7 aa    -0.982095       -0.605887        -1.02706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46836962     iterations=     9 aa     0.177084         2.43643        -2.19812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66900258     iterations=    18 aa    -0.650649       -0.473705       -0.190883E-01
guidesymopt> BEST orientation guidesym value     -20.85522654     for aa     0.2553292624        -2.183768379       -0.5082660751     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1049869     RMS=    0.6634961105E-02
guidesymcheck> mean and sd:         0.4533045587        0.3096398447 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4738769929        0.3943992425 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4653314479        3.7853530182       -3.8549632670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28565 E=    -119.837087020631     steps=  163 RMS= 0.68217E-02 Markov E=    -120.104986924535     t=     1731.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28566 E=    -119.738098385563     steps=  122 RMS= 0.72948E-02 Markov E=    -120.104986924535     t=     1731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28567 E=    -119.506380161885     steps=  123 RMS= 0.73779E-02 Markov E=    -120.104986924535     t=     1731.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28568 E=    -120.640053588792     steps=   80 RMS= 0.65132E-02 Markov E=    -120.104986924535     t=     1731.8
guidesymopt> initial guidesym value for identity orientation=    -20.05434191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00307118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47051412     iterations=    10 aa     0.281115E-01   -0.504837        -1.41966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67331726     iterations=    10 aa      2.39116        0.446969       -0.442756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67331726     iterations=     7 aa    -0.633578       -0.414944       -0.153580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26664435     iterations=    11 aa     -2.67034        0.798132E-01     1.68613    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44356420     iterations=    20 aa      1.72333         1.47920        0.545830    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01146467     iterations=    18 aa     0.408881        0.845216        0.974093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25609137     iterations=     8 aa     -1.89612        0.816804        -1.78922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17857869     iterations=     5 aa     0.128899        -1.45074        -1.37462    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01146467     iterations=    24 aa     -2.15322       -0.689443       -0.307926    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09624055     iterations=     6 aa    -0.744847        -2.22240        -1.00709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01146467     iterations=    11 aa     -2.09687       -0.825571       -0.238329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59054836     iterations=    10 aa     -2.15076         1.32028        0.647111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34159737     iterations=    18 aa    -0.198697        0.101079       -0.272263    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09624055     iterations=    12 aa      1.29058        0.810217        -2.80817    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09624055     iterations=    15 aa    -0.522686        0.845690       -0.684938E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67331726     iterations=    10 aa    -0.307557       -0.726582        0.968923    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09624055     iterations=     8 aa     -1.52475        -2.00542        -1.29279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21695064     iterations=     7 aa     0.398553       -0.500119        -1.34807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01146467     iterations=    18 aa     0.759780        -2.50564         1.20595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50043509     iterations=    12 aa      1.08210         1.30450         1.55537    
guidesymopt> BEST orientation guidesym value     -21.09624055     for aa      1.290575236        0.8102169096        -2.808165039     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6400536     RMS=    0.6513189806E-02
guidesymcheck> mean and sd:         0.4288332272        0.3183515350 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4212996704        0.2998871027 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28569 E=    -119.710864820161     steps=   84 RMS= 0.76629E-02 Markov E=    -120.640053588792     t=     1731.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28570 E=    -120.328214258347     steps=  104 RMS= 0.79982E-02 Markov E=    -120.640053588792     t=     1732.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28571 E=    -121.270722201746     steps=   82 RMS= 0.74870E-02 Markov E=    -120.640053588792     t=     1732.0
guidesymopt> initial guidesym value for identity orientation=    -20.11903489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10247852    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10247852     iterations=    14 aa     0.733319        -2.09572       -0.669853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62279932     iterations=     6 aa    -0.738246       -0.659298       -0.396381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61714858     iterations=     6 aa    -0.485658         2.90889       -0.379031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61714858     iterations=     7 aa     -2.59263         1.14902        0.710625E-03
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10247852     iterations=    12 aa    -0.140121         1.09581        -1.44265    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10247852     iterations=    18 aa      1.99231       -0.825298        0.298870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99494690     iterations=    13 aa     -1.14935         2.73579        -1.42045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99494690     iterations=    13 aa     -2.31361        0.605951       -0.852686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01337272     iterations=    13 aa      1.03273         1.04040         2.82259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99494690     iterations=    23 aa     -2.32470        0.192770       -0.686418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58748065     iterations=    11 aa      2.35108       -0.227251       -0.869089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62279932     iterations=    19 aa      1.39389         1.65039       -0.871497E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62279932     iterations=     8 aa     0.176085        -1.06988         1.43802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21017522     iterations=    12 aa      1.12707       -0.726968       -0.540450    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22756519     iterations=    10 aa     0.666084         1.91821       -0.360860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21363427     iterations=     9 aa    -0.367783        0.192421        -2.02703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62279932     iterations=    11 aa    -0.259104         2.27074        0.824124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62058644     iterations=     9 aa    -0.190904         2.55435        0.856010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62279932     iterations=     7 aa     0.972372       -0.960826         2.52472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53396533     iterations=    12 aa      1.09366       -0.829150E-01    -1.99050    
guidesymopt> BEST orientation guidesym value     -21.10247852     for aa      1.992312675       -0.8252983111        0.2988703420     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2707222     RMS=    0.7486952640E-02
guidesymcheck> mean and sd:         0.4553066747        0.3842564227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8678232186        1.8678232186       -3.7505943483
guidesymcheck> mean and sd:         0.4609499461        0.3730470744 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28572 E=    -120.361433996981     steps=   80 RMS= 0.76593E-02 Markov E=    -121.270722201746     t=     1732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28573 E=    -121.270980233423     steps=   57 RMS= 0.66129E-02 Markov E=    -121.270722201746     t=     1732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28574 E=    -121.047902379070     steps=   73 RMS= 0.67270E-02 Markov E=    -121.270980233423     t=     1732.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28575 E=    -119.901675412386     steps=   80 RMS= 0.75387E-02 Markov E=    -121.270980233423     t=     1732.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28576 E=    -121.270331145969     steps=   52 RMS= 0.73003E-02 Markov E=    -121.270980233423     t=     1732.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28577 E=    -121.315265781178     steps=  106 RMS= 0.67159E-02 Markov E=    -121.270331145969     t=     1732.3
guidesymopt> initial guidesym value for identity orientation=    -19.85728795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80646575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83395594     iterations=    12 aa    -0.421512        -2.37538        -1.09918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80646575     iterations=    10 aa     -2.30211        0.448269E-01   -0.617257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14179094     iterations=    11 aa      2.15077       -0.327114        -2.18315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24781618     iterations=     8 aa     0.472706        -1.77235        -1.71263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22381623     iterations=    12 aa      1.70305        -1.43341        -1.21478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24781618     iterations=    10 aa      1.15026        -1.12957       -0.928813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71996321     iterations=    12 aa     -1.07821        0.164990         1.50547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40662137     iterations=    15 aa     -2.36584       -0.580024       -0.119694E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24781618     iterations=    10 aa     -1.05052        -1.64104         1.74551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04599544     iterations=     7 aa      1.79747        0.671160        -2.02115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74877394     iterations=    15 aa      2.89515         1.12691        -1.53526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80646575     iterations=    15 aa     0.966637       -0.490090        -1.88565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80646575     iterations=     9 aa     0.461579        0.832521        0.940682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80646575     iterations=    13 aa     -1.75807         2.05832        -1.31605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22381623     iterations=    10 aa    -0.765264       -0.950096         1.05654    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83395594     iterations=     8 aa      2.04296         1.68150         1.38943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89154501     iterations=    10 aa     0.409401       -0.351904         2.37690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96250801     iterations=    15 aa     0.998402         1.13792        0.474075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74877394     iterations=    10 aa      1.14562        0.359382         2.08118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80646575     iterations=    25 aa    -0.717884E-01     1.10156         1.97876    
guidesymopt> BEST orientation guidesym value     -20.83395594     for aa    -0.4215121351        -2.375377454        -1.099175365     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3152658     RMS=    0.6715907454E-02
guidesymcheck> mean and sd:         0.4491840678        0.4197044667 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.8786123366        1.8786123366       -3.7434877296
      48        2.1890510763        2.1890510763       -3.5361329930
guidesymcheck> suggest replacing atom       48 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28578 E=     -120.0997651290 steps=   72 RMS= 0.66678E-02                               t=     1732.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28579 E=     -119.7717880395 steps=   59 RMS= 0.65786E-02                               t=     1732.4
guidesymcheck> mean and sd:         0.4564856411        0.3713810283 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28580 E=    -119.229027958397     steps=  142 RMS= 0.77708E-02 Markov E=    -121.315265781178     t=     1732.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28581 E=    -118.608567025825     steps=   79 RMS= 0.73592E-02 Markov E=    -121.315265781178     t=     1732.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28582 E=    -121.363358132814     steps=   85 RMS= 0.76820E-02 Markov E=    -121.315265781178     t=     1732.6
guidesymopt> initial guidesym value for identity orientation=    -19.94316350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54705862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38209709     iterations=    11 aa     -1.40570        0.766532       -0.500560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32955996     iterations=    13 aa      1.44276       -0.615823         2.97480    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54705862     iterations=    10 aa     0.965323       -0.280887        -1.53590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38209709     iterations=    12 aa    -0.530924         1.79182        -1.65567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01840320     iterations=     6 aa     -1.26909        -1.09075        0.245253    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78707290     iterations=    11 aa     0.119095E-02     2.30274       -0.771216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54705862     iterations=    14 aa     -2.32443        0.361491       -0.733300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74401005     iterations=     7 aa    -0.200901        0.946151       -0.719100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74401005     iterations=    11 aa      2.42334         1.13014         1.34781    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57812562     iterations=    11 aa     -1.86981         2.25714         1.19784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16915169     iterations=    19 aa    -0.673369       -0.692883        -2.99619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82613322     iterations=    10 aa      2.27583       -0.170072        0.707077    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82613322     iterations=    11 aa    -0.803736        0.519410        0.265508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99772327     iterations=    10 aa      2.71249       -0.236516       -0.269772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41542521     iterations=     6 aa    -0.813323         1.06553         2.48452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78707290     iterations=    13 aa      1.05885       -0.504215E-01     1.49824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29870973     iterations=     8 aa     -1.14952        0.485667        -1.23407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05443013     iterations=    13 aa    -0.341676        0.599425        -2.19285    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38209709     iterations=    13 aa     0.377000         2.18833         2.23837    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82613322     iterations=    16 aa    -0.780502        0.551089        0.189752    
guidesymopt> BEST orientation guidesym value     -20.82613322     for aa    -0.7805017169        0.5510893721        0.1897517110     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3633581     RMS=    0.7682007583E-02
guidesymcheck> mean and sd:         0.4768474879        0.4175660771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.9438334682        1.9438334682       -3.6520429836
guidesymcheck> mean and sd:         0.4331707979        0.3652464019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6354671753        3.0161131194       -3.7472382583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28583 E=    -120.897067544683     steps=   84 RMS= 0.76739E-02 Markov E=    -121.363358132814     t=     1732.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28584 E=    -119.481451197417     steps=  158 RMS= 0.72650E-02 Markov E=    -121.363358132814     t=     1732.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28585 E=    -119.796497056483     steps=  125 RMS= 0.51502E-02 Markov E=    -121.363358132814     t=     1732.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28586 E=    -118.951852107723     steps=   81 RMS= 0.76379E-02 Markov E=    -121.363358132814     t=     1732.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28587 E=    -121.361704162099     steps=   92 RMS= 0.75038E-02 Markov E=    -121.363358132814     t=     1732.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28588 E=    -120.545958531406     steps=   69 RMS= 0.58920E-02 Markov E=    -121.361704162099     t=     1733.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28589 E=    -121.362124691611     steps=   68 RMS= 0.76528E-02 Markov E=    -121.361704162099     t=     1733.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28590 E=    -121.224645735047     steps=   61 RMS= 0.79258E-02 Markov E=    -121.362124691611     t=     1733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28591 E=    -120.120946094543     steps=   85 RMS= 0.69486E-02 Markov E=    -121.362124691611     t=     1733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28592 E=    -120.736203727893     steps=   80 RMS= 0.70665E-02 Markov E=    -121.362124691611     t=     1733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28593 E=    -119.777566664983     steps=  266 RMS= 0.71645E-02 Markov E=    -121.362124691611     t=     1733.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28594 E=    -121.362383842316     steps=  106 RMS= 0.71948E-02 Markov E=    -121.362124691611     t=     1733.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28595 E=    -121.363096909737     steps=   70 RMS= 0.65913E-02 Markov E=    -121.362383842316     t=     1733.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28596 E=    -120.520068084234     steps=  116 RMS= 0.51482E-02 Markov E=    -121.363096909737     t=     1733.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28597 E=    -120.623976504412     steps=  106 RMS= 0.68991E-02 Markov E=    -121.363096909737     t=     1733.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28598 E=    -121.363655130881     steps=   97 RMS= 0.67660E-02 Markov E=    -121.363096909737     t=     1733.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28599 E=    -120.384637166395     steps=  109 RMS= 0.72867E-02 Markov E=    -121.363655130881     t=     1733.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28600 E=    -121.360991441740     steps=   61 RMS= 0.72810E-02 Markov E=    -121.363655130881     t=     1733.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28601 E=    -119.519547857505     steps=  105 RMS= 0.72761E-02 Markov E=    -121.360991441740     t=     1733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28602 E=    -119.617410535359     steps=   76 RMS= 0.69895E-02 Markov E=    -121.360991441740     t=     1733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28603 E=    -120.948222691644     steps=   86 RMS= 0.67524E-02 Markov E=    -121.360991441740     t=     1733.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28604 E=    -120.851374546227     steps=   67 RMS= 0.61338E-02 Markov E=    -121.360991441740     t=     1733.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28605 E=    -121.362147738657     steps=   79 RMS= 0.79121E-02 Markov E=    -121.360991441740     t=     1734.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28606 E=    -121.141544048112     steps=   94 RMS= 0.69653E-02 Markov E=    -121.362147738657     t=     1734.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28607 E=    -121.361957679082     steps=   53 RMS= 0.79347E-02 Markov E=    -121.362147738657     t=     1734.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28608 E=    -119.941019587942     steps=  174 RMS= 0.60519E-02 Markov E=    -121.361957679082     t=     1734.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28609 E=    -121.082231516684     steps=   87 RMS= 0.66859E-02 Markov E=    -121.361957679082     t=     1734.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28610 E=    -121.341660261877     steps=   55 RMS= 0.65712E-02 Markov E=    -121.361957679082     t=     1734.2
guidesymopt> initial guidesym value for identity orientation=    -19.86310589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83753209    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31121741     iterations=     8 aa     0.471829         2.21568        -2.22882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32871392     iterations=     8 aa     0.513028       -0.998904         1.93768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31121741     iterations=     8 aa    -0.695407         1.67972        -1.50017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53710836     iterations=    15 aa     -1.61496         2.08437        -1.72015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75081511     iterations=    11 aa     -1.19218       -0.549048         2.53781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31121741     iterations=    11 aa     -1.59055       -0.275708        0.553013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32871392     iterations=     9 aa      2.25067        0.589108       -0.783486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11704540     iterations=     7 aa     0.361447        -2.93132        0.599170E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53710836     iterations=     8 aa     -2.12152        0.464309        -1.09266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48781940     iterations=    10 aa      2.38421        0.468826         1.47669    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83753209     iterations=     9 aa     0.207563        -2.30729       -0.836912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48781940     iterations=     9 aa     0.978241        -1.76010        0.402005E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66594533     iterations=     9 aa     0.889065       -0.358728        0.884801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21477624     iterations=    13 aa     -1.91145        -2.14039        0.792680E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06042946     iterations=     8 aa    -0.845404       -0.780850        -1.75066    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83753209     iterations=     8 aa    -0.615143        0.742789       -0.303313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53710836     iterations=    18 aa      1.17622        0.222168       -0.845041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19324923     iterations=    12 aa     -1.13623         1.43570         1.27703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30842542     iterations=     9 aa    -0.810590       -0.894925        0.958637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36792913     iterations=     7 aa     0.748733        0.193203         1.96301    
guidesymopt> BEST orientation guidesym value     -20.83753209     for aa    -0.6151429214        0.7427892087       -0.3033127122     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3416603     RMS=    0.6571233381E-02
guidesymcheck> mean and sd:         0.4759041766        0.4267111907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.9487830727        1.9487830727       -3.7163736447
guidesymcheck> mean and sd:         0.4439113289        0.3984750397 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.7197415098        3.0832654331       -3.7438905449
      23        1.9086616195        2.1169968966       -3.8805317320
guidesymcheck> suggest replacing atom       23 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28611 E=     -120.4780359459 steps=   65 RMS= 0.57079E-02                               t=     1734.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28612 E=     -121.0921727346 steps=  121 RMS= 0.78258E-02                               t=     1734.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28613 E=    -121.373443865197     steps=  102 RMS= 0.69741E-02 Markov E=    -121.341660261877     t=     1734.4
guidesymopt> initial guidesym value for identity orientation=    -19.81311538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71864954    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71864954     iterations=    11 aa    -0.983068        0.186528        0.965367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71864954     iterations=    14 aa    -0.708427        0.645308       -0.486260E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71864954     iterations=     9 aa    -0.832524        -2.38102        -1.21867    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71864954     iterations=     8 aa    -0.153147         1.02643        -1.30264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35241056     iterations=    11 aa    -0.752629        -2.05732        0.414608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32333499     iterations=     9 aa      1.15253        -2.20405         1.58378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24115939     iterations=     8 aa    -0.759889       -0.631197       -0.752060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45849578     iterations=     7 aa    -0.625739       -0.494106        0.841165E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24165054     iterations=    11 aa    -0.178964        -1.23215        -1.89612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21700423     iterations=     8 aa     0.561987         2.15981         1.24609    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24115939     iterations=     6 aa     0.261275        -1.01176         1.32218    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71864954     iterations=    16 aa      1.68360        -1.39043        0.250991E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32333499     iterations=    13 aa     -1.28486         2.51296        -1.79417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07649512     iterations=    10 aa      1.18372        -1.17047        0.876642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66861883     iterations=    12 aa     -1.05244        0.113012         1.52464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24638316     iterations=     9 aa    -0.960223        -1.68561         1.78033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15483097     iterations=     6 aa      2.04359       -0.999558       -0.262706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60588431     iterations=    13 aa      1.25154         2.24675        -1.18539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24115939     iterations=     7 aa     -1.17174        0.346620E-02    -2.00511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24638316     iterations=    13 aa     -1.56332        0.278212       -0.394630E-01
guidesymopt> BEST orientation guidesym value     -20.71864954     for aa      1.683603111        -1.390427831        0.2509914733E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3734439     RMS=    0.6974122218E-02
guidesymcheck> mean and sd:         0.4376206856        0.3583917963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6204580952        1.6204580952       -3.6794637080
guidesymcheck> mean and sd:         0.4779709181        0.4063470326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.9334529663        2.9348821116       -3.6847551555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28614 E=    -120.764356848827     steps=   73 RMS= 0.72447E-02 Markov E=    -121.373443865197     t=     1734.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28615 E=    -120.227039896422     steps=   98 RMS= 0.77192E-02 Markov E=    -121.373443865197     t=     1734.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28616 E=    -121.372453281815     steps=   86 RMS= 0.68660E-02 Markov E=    -121.373443865197     t=     1734.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28617 E=    -121.033328928946     steps=   78 RMS= 0.72884E-02 Markov E=    -121.372453281815     t=     1734.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28618 E=    -120.643388691962     steps=   99 RMS= 0.79245E-02 Markov E=    -121.372453281815     t=     1734.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28619 E=    -120.009091181533     steps=   83 RMS= 0.62656E-02 Markov E=    -121.372453281815     t=     1734.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28620 E=    -120.265603701792     steps=   62 RMS= 0.68830E-02 Markov E=    -121.372453281815     t=     1734.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28621 E=    -120.413495603934     steps=  129 RMS= 0.72068E-02 Markov E=    -121.372453281815     t=     1734.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28622 E=    -120.422417387872     steps=  117 RMS= 0.68110E-02 Markov E=    -121.372453281815     t=     1734.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28623 E=    -120.743817566146     steps=  108 RMS= 0.69427E-02 Markov E=    -121.372453281815     t=     1735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28624 E=    -120.927482148453     steps=  142 RMS= 0.62270E-02 Markov E=    -121.372453281815     t=     1735.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28625 E=    -121.273633270046     steps=   74 RMS= 0.55226E-02 Markov E=    -121.372453281815     t=     1735.1
guidesymopt> initial guidesym value for identity orientation=    -19.81554840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48176831    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50559814     iterations=    13 aa     0.686176         2.32474        0.629738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05532746     iterations=    12 aa    -0.657049         2.01134        0.114692    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67133012     iterations=    20 aa     -1.11952       -0.497214         2.09773    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67133012     iterations=    27 aa    -0.900538        -1.36864         3.01393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50559814     iterations=     6 aa    -0.524621       -0.626688        0.455885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13396003     iterations=    11 aa     -1.01526         1.39115        -1.40076    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67133012     iterations=    19 aa      2.21663       -0.323305        0.679493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99833093     iterations=    12 aa      1.01449         1.49691       -0.668957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12011396     iterations=    10 aa      1.25634         1.75249       -0.113665E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50559814     iterations=     7 aa      2.43508       -0.210445       -0.689591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10103408     iterations=     8 aa    -0.677604         1.41811        0.263152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50559814     iterations=    12 aa    -0.348288       -0.769551        0.968006    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67133012     iterations=    15 aa      1.73171        -1.29037        0.122108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48176831     iterations=    28 aa     0.644120        -2.31850         1.07390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48176831     iterations=    17 aa     -1.87219        -1.13299       -0.333687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50559814     iterations=    12 aa    -0.769590       -0.282898       -0.529086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48176831     iterations=     8 aa     -2.35627        0.829833        -1.21881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48176831     iterations=    13 aa    -0.854394        -2.02106        0.380331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32160818     iterations=    11 aa     -2.04208        -1.32362        -1.74567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13396003     iterations=    15 aa      1.43360       -0.833543       -0.754749    
guidesymopt> BEST orientation guidesym value     -20.67133012     for aa      1.731712286        -1.290374323        0.1221084725     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2736333     RMS=    0.5522631866E-02
guidesymcheck> mean and sd:         0.5033672742        0.4496691086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5080645689        0.4702851152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.1376353132        3.1834702153       -3.7050746514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28626 E=    -120.688071461989     steps=   84 RMS= 0.60004E-02 Markov E=    -121.273633270046     t=     1735.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28627 E=    -120.189951733004     steps=   97 RMS= 0.62036E-02 Markov E=    -121.273633270046     t=     1735.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28628 E=    -120.635760853228     steps=   85 RMS= 0.44374E-02 Markov E=    -121.273633270046     t=     1735.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28629 E=    -120.852018023614     steps=  138 RMS= 0.79758E-02 Markov E=    -121.273633270046     t=     1735.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28630 E=    -121.273262769005     steps=   98 RMS= 0.55963E-02 Markov E=    -121.273633270046     t=     1735.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28631 E=    -119.854898366860     steps=   95 RMS= 0.70591E-02 Markov E=    -121.273262769005     t=     1735.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28632 E=    -120.454421355450     steps=   61 RMS= 0.60514E-02 Markov E=    -121.273262769005     t=     1735.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28633 E=    -119.434483883470     steps=  147 RMS= 0.55279E-02 Markov E=    -121.273262769005     t=     1735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28634 E=    -121.273354774021     steps=   62 RMS= 0.77198E-02 Markov E=    -121.273262769005     t=     1735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28635 E=    -121.273008584886     steps=   68 RMS= 0.66755E-02 Markov E=    -121.273354774021     t=     1735.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28636 E=    -120.361814458116     steps=   72 RMS= 0.56919E-02 Markov E=    -121.273008584886     t=     1735.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28637 E=    -121.273221165419     steps=   70 RMS= 0.63454E-02 Markov E=    -121.273008584886     t=     1735.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28638 E=    -120.309005448877     steps=  146 RMS= 0.66634E-02 Markov E=    -121.273221165419     t=     1735.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28639 E=    -119.784807060352     steps=   65 RMS= 0.62750E-02 Markov E=    -121.273221165419     t=     1735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28640 E=    -119.364267186565     steps=   79 RMS= 0.72590E-02 Markov E=    -121.273221165419     t=     1735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28641 E=    -121.273801766589     steps=   69 RMS= 0.53363E-02 Markov E=    -121.273221165419     t=     1736.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28642 E=    -121.273998752857     steps=   99 RMS= 0.52917E-02 Markov E=    -121.273801766589     t=     1736.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28643 E=    -120.636887735607     steps=   74 RMS= 0.74632E-02 Markov E=    -121.273998752857     t=     1736.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28644 E=    -121.138853770765     steps=  114 RMS= 0.61133E-02 Markov E=    -121.273998752857     t=     1736.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28645 E=    -119.701968257100     steps=   92 RMS= 0.56163E-02 Markov E=    -121.273998752857     t=     1736.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28646 E=    -120.400702719584     steps=   82 RMS= 0.71588E-02 Markov E=    -121.273998752857     t=     1736.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28647 E=    -121.273284076327     steps=   62 RMS= 0.64868E-02 Markov E=    -121.273998752857     t=     1736.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28648 E=    -120.369968028371     steps=   73 RMS= 0.62672E-02 Markov E=    -121.273284076327     t=     1736.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28649 E=    -120.508363890779     steps=   84 RMS= 0.74421E-02 Markov E=    -121.273284076327     t=     1736.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28650 E=    -119.427366975136     steps=  146 RMS= 0.69185E-02 Markov E=    -121.273284076327     t=     1736.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28651 E=    -121.250712288373     steps=   91 RMS= 0.61570E-02 Markov E=    -121.273284076327     t=     1736.5
guidesymopt> initial guidesym value for identity orientation=    -19.83228201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64694238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05085492     iterations=    17 aa    -0.920290         2.21913         1.02256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96824117     iterations=     7 aa    -0.754704        -1.41988        0.241901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09984236     iterations=    11 aa     0.884534         1.47422       -0.672441    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64694238     iterations=    12 aa    -0.881486         2.12577       -0.333655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42807315     iterations=    11 aa    -0.875281       -0.217046       -0.357455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03028912     iterations=    12 aa     0.367437        -1.40171         1.50517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14201883     iterations=    11 aa     -2.12204       -0.584358         2.24846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01899928     iterations=    10 aa    -0.516195         1.34768       -0.773347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14201883     iterations=     8 aa    -0.139421E-01     1.56349       -0.405065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97362523     iterations=     7 aa    -0.821175         1.57101       -0.799064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95935078     iterations=     6 aa     0.156578        -1.88974        0.390845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09984236     iterations=     9 aa     -1.68574       -0.565252        -1.80408    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64694238     iterations=    14 aa      2.70937         1.39580        -1.36357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24950063     iterations=    19 aa      3.28158        0.381516        0.350804    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64694238     iterations=    13 aa     0.910510         2.37442        -1.03230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13984388     iterations=    11 aa      1.43747        -1.27693        0.513174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01899928     iterations=     6 aa     -1.53121       -0.882086         2.00064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21308161     iterations=    10 aa     0.170063        -2.85754       -0.485875E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44140133     iterations=    13 aa     -2.29395       -0.974352        0.991251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09984236     iterations=    17 aa    -0.637768        -1.35002       -0.567066    
guidesymopt> BEST orientation guidesym value     -20.64694238     for aa     -2.302806343        0.5417792783        0.6382928919     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2507123     RMS=    0.6156984221E-02
guidesymcheck> mean and sd:         0.4736361714        0.3357985463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5843560061        1.5843560061       -3.8152911890
guidesymcheck> mean and sd:         0.4776077452        0.3330443339 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28652 E=    -121.249960434251     steps=   70 RMS= 0.76750E-02 Markov E=    -121.250712288373     t=     1736.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28653 E=    -121.090603536108     steps=   64 RMS= 0.64751E-02 Markov E=    -121.249960434251     t=     1736.6
guidesymopt> initial guidesym value for identity orientation=    -19.95323225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77025359    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12152846     iterations=    10 aa     -1.71682         1.96919        0.898628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82031387     iterations=    28 aa    -0.760535        0.705760        -2.52716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56704784     iterations=    17 aa     -2.63763        0.907286E-01    0.575693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44029844     iterations=    16 aa     0.319769       -0.149704        -2.41270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20849142     iterations=     8 aa    -0.232331        0.617203E-01    -2.25790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55458156     iterations=    11 aa     -1.60542       -0.598123        0.641390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31658234     iterations=    25 aa     -1.16776        0.930347       -0.787004    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06578821     iterations=    11 aa     -1.09273        0.880144E-01     1.62640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55458156     iterations=    10 aa     -1.60501       -0.599777        0.642855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89659545     iterations=    11 aa      2.27225       -0.820679E-01    0.782580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97346410     iterations=    19 aa    -0.718437E-01     2.34981       -0.759122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44029844     iterations=    10 aa     0.151822        0.228907        0.411941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36634781     iterations=     9 aa     0.273775        -1.53941        0.135267    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97346410     iterations=    20 aa    -0.907751       -0.970747        -2.71495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77025359     iterations=    18 aa     0.992046        0.112012       -0.802371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55458156     iterations=    10 aa      1.31166        0.838855         1.02887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25976042     iterations=    18 aa      1.81295        -1.11211        -2.07223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97346410     iterations=    11 aa      3.13378        0.882214        -1.41170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25976042     iterations=    15 aa    -0.825383        -1.31800        0.179814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97346410     iterations=    18 aa     -2.38772       -0.929498         1.16154    
guidesymopt> BEST orientation guidesym value     -21.06578821     for aa     -1.092731558        0.8801440255E-01     1.626395868     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0906035     RMS=    0.6475118637E-02
guidesymcheck> mean and sd:         0.4299737661        0.3176111440 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283291140        0.3186071476 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4436350218        2.6824610225       -3.7445906495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28654 E=    -118.670905809662     steps=  115 RMS= 0.65679E-02 Markov E=    -121.090603536108     t=     1736.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28655 E=    -120.154544028047     steps=   92 RMS= 0.65339E-02 Markov E=    -121.090603536108     t=     1736.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28656 E=    -121.256863872992     steps=   88 RMS= 0.66809E-02 Markov E=    -121.090603536108     t=     1736.8
guidesymopt> initial guidesym value for identity orientation=    -19.90279569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71866024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80436714     iterations=    17 aa     -1.34810         1.78014       -0.119810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67745036     iterations=     9 aa     0.737878       -0.536894        0.897743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61157787     iterations=    10 aa      1.69743         1.52839        0.237723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61157787     iterations=    22 aa    -0.660206       -0.573820        0.390739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41766674     iterations=     8 aa     0.528199        0.196831         2.29829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68785424     iterations=     9 aa    -0.824152        0.226207        -1.70356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61157787     iterations=    17 aa    -0.784828        0.874546        -2.46937    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08502281     iterations=    21 aa      2.23546       -0.571551        0.790803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17025716     iterations=     8 aa      1.50048        -1.83143       -0.734055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50942512     iterations=    13 aa     -1.02939        0.608640        -1.71620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68785424     iterations=    15 aa    -0.824438        0.239731        -1.73179    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68785424     iterations=    15 aa    -0.801748        0.518166        -2.27013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71866024     iterations=    16 aa     -1.51890        -1.68822        0.276859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80436714     iterations=    10 aa    -0.512824        -1.04146        -2.22098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39430238     iterations=     7 aa     0.243861        0.834778         2.10803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67745036     iterations=     8 aa    -0.406552       -0.910111        -1.63365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68785424     iterations=    35 aa     0.606944       -0.932679         2.82959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61157787     iterations=    16 aa    -0.859736       -0.189426       -0.542479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39430238     iterations=    15 aa     0.242812        -1.02575        -2.84875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71866024     iterations=    22 aa     -1.29384         1.03680         3.32205    
guidesymopt> BEST orientation guidesym value     -21.08502281     for aa      2.235457306       -0.5715506684        0.7908030576     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2568639     RMS=    0.6680877755E-02
guidesymcheck> mean and sd:         0.4074089606        0.3042713836 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3552126973        1.3552126973       -3.7121059844
guidesymcheck> mean and sd:         0.4299419725        0.3388853516 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28657 E=    -119.217187648841     steps=  110 RMS= 0.66560E-02 Markov E=    -121.256863872992     t=     1736.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28658 E=    -120.222730428338     steps=   54 RMS= 0.53708E-02 Markov E=    -121.256863872992     t=     1737.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28659 E=    -120.528925115890     steps=   72 RMS= 0.69496E-02 Markov E=    -121.256863872992     t=     1737.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28660 E=    -120.374495100199     steps=  137 RMS= 0.67048E-02 Markov E=    -121.256863872992     t=     1737.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28661 E=    -119.880333626752     steps=   66 RMS= 0.67046E-02 Markov E=    -121.256863872992     t=     1737.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28662 E=    -119.224624918259     steps=   88 RMS= 0.75281E-02 Markov E=    -121.256863872992     t=     1737.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28663 E=    -119.771266710349     steps=  136 RMS= 0.63572E-02 Markov E=    -121.256863872992     t=     1737.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28664 E=    -119.921890173973     steps=  190 RMS= 0.44764E-02 Markov E=    -121.256863872992     t=     1737.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28665 E=    -121.079959686426     steps=   81 RMS= 0.72777E-02 Markov E=    -121.256863872992     t=     1737.4
guidesymopt> initial guidesym value for identity orientation=    -19.96257033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85385534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82053756     iterations=    18 aa      1.04363         2.22316        0.492565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30416788     iterations=     8 aa      1.13348        -2.39400       -0.365515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53524519     iterations=    11 aa     -1.28399        -1.36977         1.38399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81187287     iterations=    14 aa     -1.08253         1.97650       -0.243794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53524519     iterations=     8 aa     -1.36104        -1.24107         1.27688    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16174295     iterations=    10 aa     -1.25911         1.37757        0.233162    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10807957     iterations=     8 aa    -0.991480        0.325308         1.19906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82053756     iterations=    19 aa     0.457742E-01     2.58971        0.830067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82053756     iterations=    10 aa    -0.165069       -0.806342         1.47115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20668668     iterations=     9 aa     0.309914        0.269372         1.62644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81187287     iterations=     5 aa     0.823490       -0.410785        0.708880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81187287     iterations=    11 aa      1.58407         2.15751        -1.26346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85385534     iterations=     7 aa     -1.66586        -1.53435       -0.509646E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81187287     iterations=    17 aa     -2.07490        -1.95702         1.37613    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10807957     iterations=    11 aa    -0.759353        0.630786        0.512921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81187287     iterations=    15 aa    -0.868661         2.09396       -0.358601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72966865     iterations=    16 aa     0.407933         1.12958        0.938362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56922460     iterations=    19 aa     0.132949        0.234298        0.533574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85385534     iterations=    15 aa     0.884758        0.240631       -0.982576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32473904     iterations=     9 aa    -0.878640        -1.37193       -0.626889    
guidesymopt> BEST orientation guidesym value     -21.10807957     for aa    -0.9914797489        0.3253077524         1.199056504     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0799597     RMS=    0.7277729053E-02
guidesymcheck> mean and sd:         0.4092703298        0.3147246068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3574553178        1.3574553178       -3.7543193151
guidesymcheck> mean and sd:         0.4414735552        0.4201633252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.5426310198        3.0885589390       -3.4768463228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28666 E=    -119.521539926269     steps=   97 RMS= 0.74254E-02 Markov E=    -121.079959686426     t=     1737.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28667 E=    -121.257710245676     steps=  165 RMS= 0.46208E-02 Markov E=    -121.079959686426     t=     1737.6
guidesymopt> initial guidesym value for identity orientation=    -19.91733852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55082421    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61188786     iterations=    13 aa     0.406521       -0.779058        0.314075E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04880740     iterations=    14 aa    -0.755415        -2.27288       -0.983776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23139781     iterations=     8 aa     0.666879E-01    0.268565       -0.611436    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04880740     iterations=    22 aa      2.43041         1.02977         1.32331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46763088     iterations=     8 aa     0.558623         1.87331         2.11058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72113771     iterations=    20 aa     -1.70052         1.47081        0.139240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46763088     iterations=    12 aa     -1.34865        -1.24295         1.26104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56997496     iterations=    23 aa      1.01263        0.347839       -0.887898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56997496     iterations=    11 aa     -1.95321       -0.887959       -0.466656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53460276     iterations=    11 aa      1.47373         1.55856        0.474072    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04880740     iterations=     9 aa    -0.926342        0.372752         1.06656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62894077     iterations=    15 aa      2.27071       -0.857467       -0.848685    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04880740     iterations=    21 aa     -1.10569       -0.233666E-01     1.79590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85158168     iterations=    13 aa      1.68801        -1.36759        0.678180E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04880740     iterations=    13 aa      2.46187        0.465894         1.17122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72113771     iterations=    13 aa      2.24359         1.79560        -1.38072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65797288     iterations=    10 aa     0.351096         2.50398        0.751126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72113771     iterations=    20 aa     0.378851         2.39321       -0.902758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32552283     iterations=     9 aa     0.164725        0.229154        0.250122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85158168     iterations=    16 aa     -1.66501        -2.14484        -1.42613    
guidesymopt> BEST orientation guidesym value     -21.04880740     for aa      2.430412679         1.029767724         1.323305640     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2577102     RMS=    0.4620826289E-02
guidesymcheck> mean and sd:         0.4174012039        0.3283166195 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4605845143        1.4605845143       -3.7123593712
guidesymcheck> mean and sd:         0.4324366657        0.3521072030 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28668 E=    -120.363772786004     steps=   67 RMS= 0.59496E-02 Markov E=    -121.257710245676     t=     1737.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28669 E=    -119.311707148513     steps=   77 RMS= 0.72626E-02 Markov E=    -121.257710245676     t=     1737.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28670 E=    -121.257128132980     steps=   84 RMS= 0.72689E-02 Markov E=    -121.257710245676     t=     1737.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28671 E=    -120.454248435694     steps=   74 RMS= 0.63618E-02 Markov E=    -121.257128132980     t=     1737.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28672 E=    -121.257012661066     steps=   61 RMS= 0.69075E-02 Markov E=    -121.257128132980     t=     1737.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28673 E=    -120.427151370512     steps=   68 RMS= 0.60770E-02 Markov E=    -121.257012661066     t=     1737.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28674 E=    -120.223274032381     steps=  108 RMS= 0.66153E-02 Markov E=    -121.257012661066     t=     1737.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28675 E=    -119.741051373749     steps=   87 RMS= 0.66120E-02 Markov E=    -121.257012661066     t=     1738.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28676 E=    -119.391723651875     steps=   99 RMS= 0.78601E-02 Markov E=    -121.257012661066     t=     1738.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28677 E=    -119.622512970437     steps=  112 RMS= 0.79943E-02 Markov E=    -121.257012661066     t=     1738.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28678 E=    -120.463627667633     steps=  102 RMS= 0.73739E-02 Markov E=    -121.257012661066     t=     1738.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28679 E=    -121.175346282175     steps=   52 RMS= 0.66071E-02 Markov E=    -121.257012661066     t=     1738.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28680 E=    -120.318469924527     steps=   88 RMS= 0.69838E-02 Markov E=    -121.257012661066     t=     1738.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28681 E=    -121.226199686817     steps=   95 RMS= 0.67401E-02 Markov E=    -121.257012661066     t=     1738.3
guidesymopt> initial guidesym value for identity orientation=    -19.83843711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60929225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51349949     iterations=     7 aa     -2.62985        0.103011        0.662534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32463413     iterations=     9 aa     -1.65918       -0.160081        0.332129    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00557976     iterations=    19 aa     0.449534         1.04559        -1.83966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66878967     iterations=    20 aa     0.337527       -0.803278       -0.646143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11411727     iterations=     7 aa    -0.968782        -2.45320        0.921515    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00557976     iterations=     7 aa      2.40560        0.655044E-01     1.05680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09958335     iterations=     8 aa    -0.100433        -2.24708        -1.84995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62199563     iterations=    12 aa     -1.49170         2.49405         1.38236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62600977     iterations=    10 aa     0.733396        0.713247       -0.506198E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35730809     iterations=    10 aa    -0.148384        0.307881         2.32664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24672445     iterations=    13 aa      1.09826        -1.34770         1.23709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14615350     iterations=     7 aa     -1.65809         1.85529         1.17473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04950575     iterations=     8 aa    -0.545719        -1.09046       -0.140620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62199563     iterations=    27 aa     -1.00890         2.58592         1.32155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18533538     iterations=     9 aa     -1.22786        -1.30865        -1.51285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07254680     iterations=    14 aa    -0.199016        0.500566       -0.245538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66878967     iterations=    12 aa     -2.07758         1.02484        0.381767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35730809     iterations=     7 aa     -2.93330       -0.176136       -0.281991    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00557976     iterations=    12 aa     -1.17532        -2.16462        -1.15284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35730809     iterations=    12 aa     0.709511E-01    -2.93120        0.269703    
guidesymopt> BEST orientation guidesym value     -21.00557976     for aa     -1.175321619        -2.164616915        -1.152836876     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2261997     RMS=    0.6740050283E-02
guidesymcheck> mean and sd:         0.4292869569        0.3727400057 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.2670938499        2.2670938499       -3.7166388070
guidesymcheck> mean and sd:         0.4264060872        0.3254739173 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28682 E=    -121.250723483450     steps=   85 RMS= 0.74833E-02 Markov E=    -121.226199686817     t=     1738.4
guidesymopt> initial guidesym value for identity orientation=    -19.86559271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66818775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10500190     iterations=    10 aa     -2.84720       -0.423563        0.478409E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36984885     iterations=    13 aa      1.37304       -0.528469       -0.399001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54359282     iterations=    16 aa      2.13032        0.118432         1.05211    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82388958     iterations=    22 aa    -0.402768        0.896243       -0.345371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27432808     iterations=     7 aa     0.142723E-01     2.22679        0.465082    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82388958     iterations=    15 aa      1.13189        -1.84581       -0.692726E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68871957     iterations=    15 aa      1.93118         2.02782        -1.27391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36984885     iterations=    15 aa      1.36817       -0.544086       -0.417007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24715086     iterations=    15 aa     -1.68163       -0.723611        -1.51843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11337096     iterations=     7 aa    -0.643879        -1.08030       -0.261862    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82388958     iterations=    14 aa      2.34640         1.33479         1.42880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63685279     iterations=    12 aa    -0.390827         1.02054         2.12823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55761044     iterations=    11 aa      1.81649         1.23541        0.277699E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68871957     iterations=    13 aa     0.136029       -0.893223        -1.08526    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82388958     iterations=    18 aa     0.977972        0.942155        -2.52337    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82388958     iterations=    22 aa     -2.26273        -1.59811        -1.47257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66818775     iterations=    15 aa    -0.319733E-01     1.07017         1.36945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04443255     iterations=    10 aa     0.448311       -0.868105        -2.31914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66818775     iterations=     8 aa     0.889265        0.459755       -0.684635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68871957     iterations=    21 aa    -0.127020         2.38386       -0.683302    
guidesymopt> BEST orientation guidesym value     -20.82388958     for aa      2.346403610         1.334789634         1.428798514     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2507235     RMS=    0.7483284184E-02
guidesymcheck> mean and sd:         0.4427472035        0.3407645037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9996950124        1.9996950124       -3.7985885699
guidesymcheck> mean and sd:         0.4403394654        0.3228920211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4654471772        2.6298704801       -3.5998574714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28683 E=    -120.434897416199     steps=   96 RMS= 0.74635E-02 Markov E=    -121.250723483450     t=     1738.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28684 E=    -120.880708813132     steps=   62 RMS= 0.63596E-02 Markov E=    -121.250723483450     t=     1738.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28685 E=    -119.478092140382     steps=  142 RMS= 0.68332E-02 Markov E=    -121.250723483450     t=     1738.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28686 E=    -119.720552296826     steps=  114 RMS= 0.45278E-02 Markov E=    -121.250723483450     t=     1738.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28687 E=    -120.046972023647     steps=  174 RMS= 0.74029E-02 Markov E=    -121.250723483450     t=     1738.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28688 E=    -120.415613711700     steps=  115 RMS= 0.70242E-02 Markov E=    -121.250723483450     t=     1738.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28689 E=    -121.336372471241     steps=   51 RMS= 0.79797E-02 Markov E=    -121.250723483450     t=     1738.9
guidesymopt> initial guidesym value for identity orientation=    -19.78753387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64834735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43972363     iterations=    19 aa    -0.748346         2.62985         1.06011    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64834735     iterations=    13 aa    -0.584711        0.719237       -0.307847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52046872     iterations=    10 aa     0.885129       -0.233286         1.06544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46380918     iterations=    12 aa     0.815837        -1.26942         3.00777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98136892     iterations=    15 aa    -0.941492        -1.39815        -1.03578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47598122     iterations=    15 aa      2.35359        0.613771         1.52667    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64834735     iterations=     8 aa      2.28141         1.12988         1.17157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47598122     iterations=    16 aa      2.35038        0.902226         1.61528    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47420707     iterations=    18 aa      1.14463       -0.350169        -2.00801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48588888     iterations=    14 aa     0.932606        0.356684E-01    -1.29050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51454888     iterations=    11 aa      1.63615        -1.84468        -1.37854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43972363     iterations=     9 aa    -0.121817       -0.860110         1.64530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14692853     iterations=    12 aa     0.588913       -0.339892         1.31845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52046872     iterations=     9 aa     -2.05540         1.03526        0.378031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91723695     iterations=    11 aa     0.270800       -0.400066         2.96703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91723695     iterations=    11 aa    -0.264544       -0.183986       -0.111018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27192858     iterations=     8 aa     -1.29647         2.08767         1.04703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47062571     iterations=     8 aa      1.34771        -2.49939        -1.46764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47420707     iterations=    16 aa    -0.554284         1.11742         2.19000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18461636     iterations=    16 aa    -0.938885         1.57451        -1.27608    
guidesymopt> BEST orientation guidesym value     -20.64834735     for aa    -0.9384458095        -1.008491154         2.769257905     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3363725     RMS=    0.7979670225E-02
guidesymcheck> mean and sd:         0.4927019917        0.3917965445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.9261066763        1.9261066763       -3.7202958173
guidesymcheck> mean and sd:         0.4744171061        0.3755875001 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.8543070419        3.4899681852       -3.6766773427
      23        1.8596318113        2.2288844159       -3.8975966456
guidesymcheck> suggest replacing atom       23 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28690 E=     -120.6710523915 steps=   76 RMS= 0.70491E-02                               t=     1738.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28691 E=     -120.2225899748 steps=   84 RMS= 0.75436E-02                               t=     1739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28692 E=    -120.421399071782     steps=   79 RMS= 0.76051E-02 Markov E=    -121.336372471241     t=     1739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28693 E=    -120.892178704272     steps=   90 RMS= 0.70462E-02 Markov E=    -121.336372471241     t=     1739.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28694 E=    -119.422707014834     steps=  144 RMS= 0.68020E-02 Markov E=    -121.336372471241     t=     1739.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28695 E=    -121.360674334856     steps=   81 RMS= 0.75110E-02 Markov E=    -121.336372471241     t=     1739.2
guidesymopt> initial guidesym value for identity orientation=    -19.81324579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81897682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81897682     iterations=    12 aa    -0.590000        0.674458       -0.251889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27554758     iterations=    10 aa    -0.802224        -1.91321         1.92483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65175089     iterations=    16 aa     0.506656E-02     2.37683       -0.737926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14046107     iterations=     8 aa     0.768062        0.504442         1.76127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27554758     iterations=    10 aa      1.22354       -0.997900       -0.815347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27554758     iterations=    14 aa      1.18074         1.29490         1.55012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45679403     iterations=    10 aa      2.25515        0.823039E-01   -0.585560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14984254     iterations=    21 aa    -0.138512       -0.680049         2.27582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45679403     iterations=    13 aa     -1.00185        0.232281E-01    -1.08514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11918784     iterations=     6 aa     0.117078       -0.336206        -2.34643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79728245     iterations=    13 aa      2.45914        0.349190         1.16441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45679403     iterations=    10 aa    -0.633066       -0.722762        0.526398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11918784     iterations=     9 aa     0.973191E-01   -0.353653        -2.47794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11487084     iterations=    13 aa     0.286003E-01    0.258603       -0.542540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11487084     iterations=    17 aa    -0.119055        0.232426        0.618017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45679403     iterations=    12 aa      1.75038         1.32350        0.912511E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81897682     iterations=     9 aa      2.16367         1.56377         1.24584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27554758     iterations=    27 aa     -1.52083       -0.792979        0.989328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50212457     iterations=    19 aa      1.02473       -0.451340        -2.20118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17167450     iterations=    10 aa     0.935354        -2.85890        0.380263    
guidesymopt> BEST orientation guidesym value     -20.81897682     for aa    -0.9602220593       -0.7856752145         2.553323333     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3606743     RMS=    0.7511024631E-02
guidesymcheck> mean and sd:         0.4764854586        0.4425458955 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.8698572459        1.8698572459       -3.5665890973
      32        2.3822724653        2.3822724653       -3.6399823767
guidesymcheck> suggest replacing atom       32 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28696 E=     -119.2315766613 steps=   55 RMS= 0.54570E-02                               t=     1739.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28697 E=     -121.0322766398 steps=   53 RMS= 0.61956E-02                               t=     1739.3
guidesymcheck> mean and sd:         0.4560858391        0.3674287036 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7575750886        1.9813196997       -3.6460050083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28698 E=    -121.035907956567     steps=   79 RMS= 0.79450E-02 Markov E=    -121.360674334856     t=     1739.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28699 E=    -119.685752624724     steps=  105 RMS= 0.78769E-02 Markov E=    -121.360674334856     t=     1739.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28700 E=    -121.069026758908     steps=   68 RMS= 0.74183E-02 Markov E=    -121.360674334856     t=     1739.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28701 E=    -121.302197901848     steps=  120 RMS= 0.51154E-02 Markov E=    -121.360674334856     t=     1739.5
guidesymopt> initial guidesym value for identity orientation=    -19.60988397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59681428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44035931     iterations=    10 aa     -1.21910         2.52945         1.33335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43930178     iterations=    12 aa     -3.07429       -0.627707        -1.55573    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91673879     iterations=     8 aa     0.431832E-01    0.288488         1.19607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81527331     iterations=    10 aa     -2.48767        -1.08606       -0.624268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05437645     iterations=     8 aa    -0.717886       -0.614257       -0.742369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35243259     iterations=    11 aa     0.136935         1.17962        -1.01564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85148811     iterations=    17 aa     -1.72362         1.50065        -2.21993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91882882     iterations=     9 aa      1.61141        -2.30064       -0.763185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00320910     iterations=    12 aa      1.51947        0.462975         2.82962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36248589     iterations=     7 aa    -0.919563E-02     1.04978        -1.55677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44035931     iterations=     8 aa    -0.742019E-01     2.53734         1.08167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34628765     iterations=    14 aa      1.44684        -2.26265         1.27921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14300865     iterations=     8 aa      1.52020        0.303224        0.460489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07011213     iterations=     9 aa     0.715832        0.569043         1.83867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07011213     iterations=    12 aa     -1.98379        -1.64121        0.890622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35243259     iterations=    18 aa     -1.07841        0.538179         1.15260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98701011     iterations=     9 aa     0.398108         1.71789        0.703433E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96201627     iterations=    15 aa     0.234892         1.58480       -0.563746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44035931     iterations=     8 aa    -0.418930       -0.845819         1.15912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35243259     iterations=     9 aa     0.149223         1.18031        -1.03352    
guidesymopt> BEST orientation guidesym value     -20.59681428     for aa     -1.897281935         1.272335624        0.2430304205     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3021979     RMS=    0.5115381738E-02
guidesymcheck> mean and sd:         0.4888402037        0.3590417161 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4893244007        0.3615275974 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6412794971        2.2077295452       -3.4368277311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28702 E=    -121.301591506006     steps=  136 RMS= 0.72458E-02 Markov E=    -121.302197901848     t=     1739.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28703 E=    -121.297415852959     steps=   58 RMS= 0.67124E-02 Markov E=    -121.301591506006     t=     1739.7
guidesymopt> initial guidesym value for identity orientation=    -19.77748718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68494578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00686036     iterations=    10 aa      1.01208        -1.29467        0.816318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50833205     iterations=     9 aa    -0.647577       -0.745976        -2.67358    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76882955     iterations=    13 aa     0.417160        -2.16507       -0.457293    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76882955     iterations=    15 aa     0.771501        -2.03909       -0.264518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50833205     iterations=     9 aa    -0.257355E-01     2.53869       -0.590363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00686036     iterations=     9 aa    -0.892265E-01     1.55815       -0.125911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08726622     iterations=    20 aa     0.473633         1.50136       -0.178357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81704953     iterations=    16 aa      1.34878        0.752228       -0.596341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50833205     iterations=    20 aa     -2.30416        0.940843        0.421474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66174004     iterations=     9 aa     0.640178         1.12483        -2.47539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89187167     iterations=     9 aa    -0.357879        0.228324        -2.46256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50833205     iterations=    13 aa     -1.79569        -2.56140         1.10394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86258562     iterations=     9 aa      2.07492        -2.00123       -0.557238    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76882955     iterations=    16 aa     0.245580        -2.20743       -0.545123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68494578     iterations=    14 aa    -0.443663         1.12751         2.57580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44581542     iterations=    13 aa     0.506205        -1.23959         2.48752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46326459     iterations=    13 aa     -1.06924       -0.181609       -0.480653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08726622     iterations=     9 aa      1.85960        0.393665        -1.74907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68494578     iterations=    14 aa      1.94357        -2.26839         1.36641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68494578     iterations=    10 aa     0.847290        0.234349       -0.501145    
guidesymopt> BEST orientation guidesym value     -20.76882955     for aa     0.7715008404        -2.039087967       -0.2645179055     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2974159     RMS=    0.6712445489E-02
guidesymcheck> mean and sd:         0.4511402459        0.3456881523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5785446440        1.5785446440       -3.7017481620
guidesymcheck> mean and sd:         0.4538073840        0.3324315838 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28704 E=    -120.768455737408     steps=  105 RMS= 0.53434E-02 Markov E=    -121.297415852959     t=     1739.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28705 E=    -119.026491226977     steps=  120 RMS= 0.79087E-02 Markov E=    -121.297415852959     t=     1739.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28706 E=    -121.195041000666     steps=  110 RMS= 0.63455E-02 Markov E=    -121.297415852959     t=     1739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28707 E=    -121.194135691051     steps=   70 RMS= 0.73374E-02 Markov E=    -121.297415852959     t=     1739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28708 E=    -120.208797694594     steps=  105 RMS= 0.79167E-02 Markov E=    -121.297415852959     t=     1740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28709 E=    -119.748287698039     steps=  128 RMS= 0.70790E-02 Markov E=    -121.297415852959     t=     1740.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28710 E=    -119.724912158691     steps=  106 RMS= 0.76018E-02 Markov E=    -121.297415852959     t=     1740.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28711 E=    -120.429182980149     steps=  188 RMS= 0.70464E-02 Markov E=    -121.297415852959     t=     1740.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28712 E=    -121.039381330872     steps=   79 RMS= 0.64334E-02 Markov E=    -121.297415852959     t=     1740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28713 E=    -121.314221732687     steps=   70 RMS= 0.61995E-02 Markov E=    -121.297415852959     t=     1740.3
guidesymopt> initial guidesym value for identity orientation=    -19.78046169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77870147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17160338     iterations=    10 aa     0.584401       -0.936632         1.87843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95774348     iterations=    10 aa      1.51994        -1.60173         2.03469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54098720     iterations=    14 aa    -0.992631E-01     2.41431         1.32236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43940774     iterations=     9 aa    -0.868478        -2.13914        -1.42267    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77870147     iterations=     8 aa     0.808572        0.419002       -0.137193    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88002751     iterations=     7 aa    -0.877418        -2.20344        -1.03926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13529486     iterations=    15 aa     0.316944        -2.77370       -0.473822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95774348     iterations=    12 aa     0.965950E-02     1.60203         1.11842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51104435     iterations=    13 aa      2.08264        -1.21356        -1.13558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54098720     iterations=    14 aa      1.86714        0.902910        0.266431E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43940774     iterations=     8 aa     0.481371         1.35291        -1.94844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17160338     iterations=     9 aa      2.19891        0.799678       -0.804934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44240581     iterations=    11 aa     0.364455E-01     2.55240        0.871965    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10745681     iterations=     7 aa     0.912398        -1.23483         1.77551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44240581     iterations=    15 aa    -0.858732        0.312694        -1.77723    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88002751     iterations=    22 aa      1.04393        0.904299        -2.55092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72572664     iterations=    13 aa     0.870763E-01     1.04259        -1.73754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21257805     iterations=    11 aa     -1.70108        -1.12980       -0.604126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51104435     iterations=    17 aa     0.340521         2.31259        0.993086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18469250     iterations=    10 aa    -0.727243       -0.658821       -0.905464    
guidesymopt> BEST orientation guidesym value     -20.88002751     for aa      1.043925904        0.9042992144        -2.550923523     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3142217     RMS=    0.6199462340E-02
guidesymcheck> mean and sd:         0.4629100987        0.3626061951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5896085487        1.5896085487       -3.5131478692
guidesymcheck> mean and sd:         0.4494684151        0.3514779909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28714 E=    -120.125298916622     steps=  101 RMS= 0.70005E-02 Markov E=    -121.314221732687     t=     1740.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28715 E=    -120.458525096747     steps=   85 RMS= 0.44623E-02 Markov E=    -121.314221732687     t=     1740.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28716 E=    -121.143910155571     steps=  106 RMS= 0.79468E-02 Markov E=    -121.314221732687     t=     1740.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28717 E=    -120.962113441715     steps=  117 RMS= 0.66616E-02 Markov E=    -121.314221732687     t=     1740.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28718 E=    -121.007807485678     steps=   54 RMS= 0.79445E-02 Markov E=    -121.314221732687     t=     1740.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28719 E=    -121.012107323523     steps=   83 RMS= 0.56441E-02 Markov E=    -121.314221732687     t=     1740.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28720 E=    -119.882490253552     steps=  100 RMS= 0.71235E-02 Markov E=    -121.314221732687     t=     1740.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28721 E=    -119.948958772461     steps=   69 RMS= 0.78155E-02 Markov E=    -121.314221732687     t=     1740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28722 E=    -120.001967836995     steps=   93 RMS= 0.56938E-02 Markov E=    -121.314221732687     t=     1740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28723 E=    -120.049014034820     steps=  130 RMS= 0.71442E-02 Markov E=    -121.314221732687     t=     1740.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28724 E=    -119.549958749936     steps=   81 RMS= 0.65085E-02 Markov E=    -121.314221732687     t=     1740.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28725 E=    -120.302572063682     steps=   69 RMS= 0.54275E-02 Markov E=    -121.314221732687     t=     1741.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28726 E=    -121.030027953998     steps=   81 RMS= 0.77123E-02 Markov E=    -121.314221732687     t=     1741.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28727 E=    -119.993195672382     steps=   89 RMS= 0.72460E-02 Markov E=    -121.314221732687     t=     1741.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28728 E=    -121.373347318209     steps=   73 RMS= 0.74651E-02 Markov E=    -121.314221732687     t=     1741.1
guidesymopt> initial guidesym value for identity orientation=    -19.96128144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94799187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19826045     iterations=     7 aa    -0.235746        -1.33280         2.80100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86613290     iterations=    22 aa     0.753702        0.853233         3.22415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62665787     iterations=    14 aa      1.46172        0.512351        0.860060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75078869     iterations=     8 aa     -2.50018        -1.44807         1.33679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62665787     iterations=     7 aa     0.704553         1.84749         2.11984    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94799187     iterations=    16 aa    -0.699534        -2.21663        0.819595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79230277     iterations=    12 aa      1.24233        -1.90297       -0.289686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75078869     iterations=     8 aa      2.19280         1.63002        -1.24872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19826045     iterations=     8 aa      1.06507         2.42206         1.23660    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04830205     iterations=    12 aa    -0.839254        0.563711        0.744352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34122108     iterations=     7 aa     -1.51515         2.00692         1.09329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19516797     iterations=     9 aa     0.555482         1.82159         1.13027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19516797     iterations=    13 aa      1.82584       -0.258865       -0.889868    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04830205     iterations=    10 aa      1.96978        -1.01996        0.591586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67740867     iterations=    11 aa    -0.938525        0.268955E-01   -0.766505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62665787     iterations=    26 aa      1.11323        -1.09100       -0.923133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67740867     iterations=    15 aa    -0.823557       -0.397760        0.121807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22186005     iterations=    10 aa    -0.241086         1.77408        -2.27545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94799187     iterations=    10 aa     0.963772        0.119034       -0.710730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26802486     iterations=     8 aa     -2.04078         1.04961         1.59330    
guidesymopt> BEST orientation guidesym value     -21.04830205     for aa      1.969775545        -1.019960496        0.5915860130     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3733473     RMS=    0.7465067325E-02
guidesymcheck> mean and sd:         0.4474343671        0.3349136595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4560878098        0.3560315564 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28729 E=    -120.871841622994     steps=  113 RMS= 0.72401E-02 Markov E=    -121.373347318209     t=     1741.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28730 E=    -120.098577916479     steps=  122 RMS= 0.77755E-02 Markov E=    -121.373347318209     t=     1741.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28731 E=    -120.275900249012     steps=   84 RMS= 0.43366E-02 Markov E=    -121.373347318209     t=     1741.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28732 E=    -120.762485830601     steps=   77 RMS= 0.51281E-02 Markov E=    -121.373347318209     t=     1741.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28733 E=    -121.372407637968     steps=  209 RMS= 0.75040E-02 Markov E=    -121.373347318209     t=     1741.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28734 E=    -121.280671237811     steps=   77 RMS= 0.74623E-02 Markov E=    -121.372407637968     t=     1741.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28735 E=    -119.420579056428     steps=  242 RMS= 0.79987E-02 Markov E=    -121.372407637968     t=     1741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28736 E=    -120.936279028724     steps=  102 RMS= 0.64594E-02 Markov E=    -121.372407637968     t=     1741.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28737 E=    -119.345268560200     steps=  141 RMS= 0.76031E-02 Markov E=    -121.372407637968     t=     1741.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28738 E=    -121.371847481514     steps=   88 RMS= 0.77209E-02 Markov E=    -121.372407637968     t=     1741.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28739 E=    -120.342058420838     steps=   91 RMS= 0.69765E-02 Markov E=    -121.371847481514     t=     1742.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28740 E=    -121.138162299575     steps=   60 RMS= 0.79291E-02 Markov E=    -121.371847481514     t=     1742.0
guidesymopt> initial guidesym value for identity orientation=    -20.05466850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94800739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57485368     iterations=     8 aa      1.20328       -0.952132       -0.762200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15655875     iterations=    10 aa     0.864064       -0.755213       -0.522970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57485368     iterations=    20 aa     0.403021         2.25880        -2.10882    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71103030     iterations=    11 aa      2.31041         1.88114        -1.04396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52247800     iterations=     7 aa     0.966095         2.23538        0.493751    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01235949     iterations=    16 aa     -2.31568        -1.00988         1.19816    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07503578     iterations=    14 aa      2.44026        0.271632         1.17989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23167526     iterations=    11 aa     0.513045        -2.94887        0.375423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01235949     iterations=    14 aa     0.937551E-01    -1.02015        -1.29843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71103030     iterations=    25 aa     0.751784       -0.356309E-01     1.56538    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07503578     iterations=    17 aa      1.86563         2.48752         1.55577    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07503578     iterations=    15 aa    -0.322713        0.936791       -0.429399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23167526     iterations=    19 aa     0.921982E-01    0.282740         1.22650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58588611     iterations=     9 aa     -1.12542        0.511327        0.647443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28988737     iterations=     9 aa    -0.482301       -0.158285E-01     1.34567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57485368     iterations=    13 aa      1.49240        0.264052        0.596703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66594967     iterations=     8 aa    -0.370402         2.25942       -0.331172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82941523     iterations=     8 aa     0.553083         1.05534        -2.49434    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07503578     iterations=    18 aa     -1.92175        -1.79132        -1.38149    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07503578     iterations=     9 aa     -1.17825       -0.775556E-01     1.93717    
guidesymopt> BEST orientation guidesym value     -21.07503578     for aa      2.440256818        0.2716321321         1.179894661     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1381623     RMS=    0.7929092576E-02
guidesymcheck> mean and sd:         0.4423313615        0.3338796500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4483157238        1.4483157238       -3.7266044527
guidesymcheck> mean and sd:         0.4392792528        0.3409142461 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28741 E=    -121.139520445321     steps=   61 RMS= 0.59100E-02 Markov E=    -121.138162299575     t=     1742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28742 E=    -121.151797259205     steps=   54 RMS= 0.72160E-02 Markov E=    -121.139520445321     t=     1742.1
guidesymopt> initial guidesym value for identity orientation=    -20.02085275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85523250    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90833624     iterations=    10 aa    -0.159638        0.993153        -1.40500    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51580034     iterations=    14 aa    -0.406618       -0.875849        0.961079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41940847     iterations=    10 aa     0.636944        0.326113         1.64608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20591009     iterations=    10 aa     0.921414         1.69689       -0.566284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70156948     iterations=    13 aa     -2.17653         2.07893         1.14159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89046325     iterations=    23 aa     0.945325       -0.913224        -2.44344    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02705057     iterations=     7 aa     0.541426E-02     1.02249        -1.04814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48139964     iterations=    10 aa      1.40353       -0.463659       -0.435802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90833624     iterations=    17 aa    -0.844840        0.376433        0.429659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50326847     iterations=     8 aa     -2.76450        0.309801        0.338911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47675499     iterations=    17 aa     0.486297         2.13214        0.312471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56518289     iterations=     9 aa      2.01567        0.545305       -0.521814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48139964     iterations=     9 aa     -1.41185        -1.11194         1.06186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70156948     iterations=     7 aa     -1.85823         2.26201         1.11685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28666036     iterations=    11 aa      1.65494        0.904858        -1.71467    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09625742     iterations=    12 aa     0.892497       -0.403853        0.602620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30797073     iterations=     8 aa     -1.50251        0.193414        -1.08630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48139964     iterations=    13 aa    -0.623544        -2.02819         1.84724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90833624     iterations=    10 aa     0.691425        -2.20430       -0.659218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51580034     iterations=    20 aa      2.20621        0.461986       -0.448411    
guidesymopt> BEST orientation guidesym value     -21.09625742     for aa     0.8924969905       -0.4038528130        0.6026197030     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1517973     RMS=    0.7215977498E-02
guidesymcheck> mean and sd:         0.4094828542        0.3157144516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3969143729        0.3138820657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.3822226965        1.7587614037       -3.2781419139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28743 E=    -119.554369306001     steps=  101 RMS= 0.64936E-02 Markov E=    -121.151797259205     t=     1742.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28744 E=    -120.413089334859     steps=   87 RMS= 0.50817E-02 Markov E=    -121.151797259205     t=     1742.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28745 E=    -118.737894329181     steps=   79 RMS= 0.74857E-02 Markov E=    -121.151797259205     t=     1742.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28746 E=    -121.131270894051     steps=   91 RMS= 0.71221E-02 Markov E=    -121.151797259205     t=     1742.4
guidesymopt> initial guidesym value for identity orientation=    -20.10840763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85526587    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23163969     iterations=    10 aa     0.983133       -0.229464        0.958525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61340614     iterations=    22 aa     0.543542        -1.31706         2.22965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89763474     iterations=     8 aa      1.18159        -1.93549       -0.396103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40152317     iterations=     7 aa     -1.45846       -0.107240       -0.775099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68059074     iterations=     7 aa    -0.327369       -0.708734        0.877398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49497340     iterations=     9 aa     -1.34878        -1.17551         1.12186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36366122     iterations=    13 aa     0.402083E-02    0.232564         1.49700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58843889     iterations=    12 aa     -1.39251       -0.831630         2.21753    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23163969     iterations=    14 aa    -0.584239E-01    -1.09039        -1.59300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95204181     iterations=    18 aa      1.03815       -0.420952        -1.79516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95204181     iterations=    11 aa     0.456363        0.886066        0.911470    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23163969     iterations=    16 aa     0.956702         1.18586         2.89331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36366122     iterations=    13 aa    -0.499315        -2.91948        0.177266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97899137     iterations=     9 aa    -0.856060        0.532827        0.829662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44202391     iterations=     8 aa     -1.20305        0.977134         2.37587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61340614     iterations=    13 aa      1.94891        0.696890       -0.422045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61340614     iterations=    24 aa    -0.199148E-01    -1.23605         1.54591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34290922     iterations=    14 aa     0.791410         1.45767       -0.845689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49776241     iterations=     8 aa    -0.931522       -0.453409        -1.07424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95204181     iterations=    25 aa     0.931288        -2.43976         1.32051    
guidesymopt> BEST orientation guidesym value     -21.23163969     for aa     0.9567019201         1.185860638         2.893310531     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1312709     RMS=    0.7122058292E-02
guidesymcheck> mean and sd:         0.4079975835        0.3337618976 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3874325218        0.3139842274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28747 E=    -120.735401304892     steps=   73 RMS= 0.73735E-02 Markov E=    -121.131270894051     t=     1742.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28748 E=    -120.427563226763     steps=   62 RMS= 0.61991E-02 Markov E=    -121.131270894051     t=     1742.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28749 E=    -120.730607647256     steps=  112 RMS= 0.66020E-02 Markov E=    -121.131270894051     t=     1742.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28750 E=    -121.125387152700     steps=   66 RMS= 0.70094E-02 Markov E=    -121.131270894051     t=     1742.6
guidesymopt> initial guidesym value for identity orientation=    -20.10489713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87311967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59362771     iterations=     9 aa     0.157935        -1.28963         1.78423    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94054463     iterations=    11 aa     0.343160        0.958070         1.15226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31414315     iterations=     9 aa     0.749982        0.533029        -1.01328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94054463     iterations=    20 aa      1.02642       -0.512082        -1.93311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49533456     iterations=    10 aa      1.39754        0.625791        0.747822    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98938618     iterations=     7 aa     -1.86384        -1.82971        -1.35193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88789684     iterations=    10 aa      2.34730        0.266550        0.813293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88789684     iterations=    16 aa    -0.178457E-02     1.04519        -1.67299    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19763897     iterations=    11 aa     -1.08023        -1.04775        -2.85565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33809647     iterations=    16 aa     0.230762        0.133414E-01    -1.47448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33290624     iterations=    12 aa      1.48799       -0.975838         2.30478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87311967     iterations=    13 aa     -1.32468        -1.48832        0.181220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58993971     iterations=    13 aa      2.01745       -0.228266        0.890232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27637288     iterations=    12 aa    -0.490500         1.53561        0.412949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98938618     iterations=    11 aa      2.40356       -0.171130E-01     1.07380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98938618     iterations=    14 aa     -1.03838        0.256996         1.40179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88789684     iterations=     8 aa    -0.783016        0.477730        0.209868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34446212     iterations=    12 aa    -0.645458        0.703959        -1.18681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58993971     iterations=     7 aa    -0.784593        -2.10090        -1.42226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94054463     iterations=    13 aa      1.02291       -0.538767        -1.97179    
guidesymopt> BEST orientation guidesym value     -21.19763897     for aa     -1.080232595        -1.047745319        -2.855653716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1253872     RMS=    0.7009411818E-02
guidesymcheck> mean and sd:         0.4102862286        0.3350618611 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3915662247        0.3165161198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28751 E=    -120.722427590383     steps=   71 RMS= 0.68774E-02 Markov E=    -121.125387152700     t=     1742.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28752 E=    -120.012462308357     steps=  110 RMS= 0.74466E-02 Markov E=    -121.125387152700     t=     1742.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28753 E=    -120.197119810326     steps=   87 RMS= 0.68915E-02 Markov E=    -121.125387152700     t=     1742.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28754 E=    -120.180105483118     steps=   55 RMS= 0.59855E-02 Markov E=    -121.125387152700     t=     1742.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28755 E=    -121.373162440606     steps=   73 RMS= 0.72546E-02 Markov E=    -121.125387152700     t=     1742.8
guidesymopt> initial guidesym value for identity orientation=    -20.08883006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98197653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60593549     iterations=    10 aa    -0.798127         2.45566         1.24545    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98197653     iterations=    14 aa    -0.377949        0.901615       -0.310306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24294388     iterations=    17 aa     -1.11307        -2.09363         1.81192    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17397951     iterations=    11 aa    -0.708852         2.11194       -0.547197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40734927     iterations=    16 aa     0.406302        0.158151         1.98421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60593549     iterations=     9 aa    -0.924427        0.907369        -2.52113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55840998     iterations=    10 aa    -0.780978         1.67699        -1.51673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57408224     iterations=    31 aa    -0.663451       -0.389765       -0.270945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73527581     iterations=    22 aa      2.06659       -0.763306        0.328906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77876176     iterations=     5 aa     -1.52910         2.31243        -1.75189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47143782     iterations=    25 aa     0.890638        0.463692E-02     2.14041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24294388     iterations=    11 aa     -1.85209        0.597715E-01    0.458924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40734927     iterations=     6 aa     -1.15151        -2.97084        0.570563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31192298     iterations=     7 aa      1.77153       -0.914457         1.88848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95279352     iterations=    13 aa     -2.28848        0.507664       -0.852729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24105916     iterations=     9 aa     0.749244        -2.52915       -0.626814E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60593549     iterations=     7 aa     -1.02249        0.197855        -1.49522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24004128     iterations=    14 aa    -0.146308E-01     2.96888        0.150506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47903446     iterations=     9 aa     -1.29400        -1.19938         2.54337    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17397951     iterations=    13 aa    -0.327445E-01    -1.08213        -1.53465    
guidesymopt> BEST orientation guidesym value     -21.17397951     for aa    -0.7088519469         2.111937235       -0.5471974802     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3731624     RMS=    0.7254594580E-02
guidesymcheck> mean and sd:         0.3851964825        0.3202705499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4873213126        1.4873213126       -3.7253861570
guidesymcheck> mean and sd:         0.4002468313        0.3223274522 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28756 E=    -121.373558206557     steps=   58 RMS= 0.75176E-02 Markov E=    -121.373162440606     t=     1742.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28757 E=    -121.374018951115     steps=   58 RMS= 0.66931E-02 Markov E=    -121.373558206557     t=     1743.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28758 E=    -121.374224171689     steps=   92 RMS= 0.66055E-02 Markov E=    -121.374018951115     t=     1743.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28759 E=    -120.722440850666     steps=  212 RMS= 0.50547E-02 Markov E=    -121.374224171689     t=     1743.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28760 E=    -121.101377373389     steps=   95 RMS= 0.58948E-02 Markov E=    -121.374224171689     t=     1743.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28761 E=    -121.374016894647     steps=   77 RMS= 0.52921E-02 Markov E=    -121.374224171689     t=     1743.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28762 E=    -121.373404289622     steps=   65 RMS= 0.68693E-02 Markov E=    -121.374016894647     t=     1743.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28763 E=    -121.193116365976     steps=   55 RMS= 0.79542E-02 Markov E=    -121.373404289622     t=     1743.3
guidesymopt> initial guidesym value for identity orientation=    -19.91533567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96128909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91723758     iterations=     9 aa     0.962301        -2.47932         1.31964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10607825     iterations=    14 aa     0.780318       -0.580500        0.215660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39595697     iterations=    14 aa     0.547571        -1.02321         2.05426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16739250     iterations=    13 aa    -0.705678         1.49044        0.934094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30093722     iterations=    21 aa      2.92886         1.47743       -0.541152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10616018     iterations=     6 aa     -1.77975         1.30010         1.20409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96128909     iterations=    17 aa    -0.276363        0.949885       -0.512260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37576207     iterations=     7 aa     0.598086        0.680825       -0.553576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25968157     iterations=    22 aa     -1.85705        -1.97545        0.972040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96128909     iterations=    11 aa     0.375303         1.04849        -1.64822    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10607825     iterations=     7 aa      1.03583       -0.965291E-01     1.21568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47251044     iterations=     9 aa      1.06307         1.85335        0.768344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28023077     iterations=     9 aa      1.58013        0.430716         1.57489    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10607825     iterations=    14 aa     0.622947E-01     2.33434       -0.917448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68117769     iterations=     9 aa    -0.201601         1.05645        -1.35935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49406341     iterations=     8 aa     -1.57815        0.281069       -0.111805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37576207     iterations=     7 aa      1.40374        -2.05380         1.01777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13837663     iterations=    14 aa    -0.707692       -0.566613E-01    -2.05537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56363236     iterations=     5 aa    -0.793483       -0.487730       -0.175033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07998462     iterations=    10 aa    -0.390227         1.76924         1.84018    
guidesymopt> BEST orientation guidesym value     -21.10607825     for aa     0.6229473322E-01     2.334338312       -0.9174476151     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1931164     RMS=    0.7954166059E-02
guidesymcheck> mean and sd:         0.3755751665        0.3137504061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4291244898        1.4291244898       -3.7199730920
guidesymcheck> mean and sd:         0.3803680396        0.2974700232 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28764 E=    -121.373119608823     steps=   66 RMS= 0.64045E-02 Markov E=    -121.193116365976     t=     1743.4
guidesymopt> initial guidesym value for identity orientation=    -20.11744550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97492800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97492800     iterations=    13 aa     -2.14328        -1.65170        -1.42324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55537282     iterations=     6 aa     -1.19257        0.197097       -0.937140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25381772     iterations=     7 aa    -0.463387E-01   -0.192001        0.802886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28345076     iterations=    26 aa    -0.140029        -1.57406        0.117614    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16826205     iterations=     8 aa      1.10607        0.288449         1.84688    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16826205     iterations=    11 aa     -2.21952        0.383854        0.659206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94174732     iterations=     9 aa     -2.05252         1.53021        -1.22898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23488211     iterations=    14 aa     -2.73546         1.33624        0.836300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73428692     iterations=    17 aa     0.710430         3.08933         1.53237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97492800     iterations=    15 aa      2.23355       -0.560348        0.836694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94174732     iterations=    13 aa     0.754469        -2.47356         1.25845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12070859     iterations=    15 aa    -0.918246       -0.682607        -1.75305    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16826205     iterations=    26 aa    -0.127241        -1.10287        -1.68457    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16826205     iterations=    11 aa     -2.29939        0.441672E-01    0.817601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59911262     iterations=    12 aa      1.61172         1.51143        0.112737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73428692     iterations=    14 aa     0.766298        -2.11207       -0.651834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48940301     iterations=     7 aa      1.19944         1.27650        -2.53793    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16826205     iterations=    12 aa     0.352361       -0.935716       -0.825827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28345076     iterations=    20 aa      1.09091         1.21558       -0.885320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28029898     iterations=     9 aa    -0.681368        -2.88918        0.137153    
guidesymopt> BEST orientation guidesym value     -21.16826205     for aa    -0.1272406894        -1.102874903        -1.684571697     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3731196     RMS=    0.6404482452E-02
guidesymcheck> mean and sd:         0.4004080914        0.3246794386 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3858513804        0.3222756003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5285855986        1.8306044109       -3.7232413361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28765 E=    -121.373628223387     steps=   59 RMS= 0.70053E-02 Markov E=    -121.373119608823     t=     1743.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28766 E=    -120.925966561704     steps=   55 RMS= 0.64917E-02 Markov E=    -121.373628223387     t=     1743.5
guidesymopt> initial guidesym value for identity orientation=    -20.34499590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70138233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82331351     iterations=     8 aa     -1.63611        -1.96704        -1.28455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53559583     iterations=     8 aa      1.18373        -2.82478       -0.477051    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10110837     iterations=     9 aa     0.221560E-02     1.07027         1.67877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35704966     iterations=    13 aa      1.34785       -0.181824         2.54127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30666858     iterations=     8 aa     0.906268        -1.39106        0.721574    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91169253     iterations=    13 aa      1.22473        -1.83883       -0.255507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31248995     iterations=     7 aa    -0.637529        -1.76100       -0.384610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43852387     iterations=     8 aa     0.374238        0.340944E-01     1.79390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70138233     iterations=    18 aa    -0.959086       -0.667174E-01    -1.02841    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33781429     iterations=    16 aa     0.569172       -0.787301       -0.340729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63631939     iterations=    14 aa     -1.65412         1.81189         1.69587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91169253     iterations=     9 aa    -0.405403        0.876779       -0.707180    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26178710     iterations=     7 aa      1.00569       -0.340609       -0.615964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34016203     iterations=     8 aa     0.719101        -1.47000        0.850046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91169253     iterations=    14 aa     0.736496        -2.12640       -0.533178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63631939     iterations=     7 aa     0.722693        -1.33158         2.01412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34016203     iterations=    15 aa     0.493449        -1.52858        0.630684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70138233     iterations=    19 aa      1.81244         1.29233       -0.566405E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10110837     iterations=    14 aa     0.233327        -2.43303         1.04786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10110837     iterations=    11 aa     -2.25421         1.03404        -1.10750    
guidesymopt> BEST orientation guidesym value     -21.33781429     for aa     0.5691720483       -0.7873005288       -0.3407285171     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9259666     RMS=    0.6491721162E-02
guidesymcheck> mean and sd:         0.4126383489        0.3241753154 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4062936179        0.3267520850 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28767 E=    -120.536597421848     steps=   50 RMS= 0.78884E-02 Markov E=    -120.925966561704     t=     1743.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28768 E=    -120.283060450548     steps=   71 RMS= 0.55500E-02 Markov E=    -120.925966561704     t=     1743.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28769 E=    -119.761302680254     steps=   66 RMS= 0.75420E-02 Markov E=    -120.925966561704     t=     1743.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28770 E=    -118.888789300014     steps=  119 RMS= 0.56138E-02 Markov E=    -120.925966561704     t=     1743.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28771 E=    -120.877014740218     steps=  113 RMS= 0.74944E-02 Markov E=    -120.925966561704     t=     1743.8
guidesymopt> initial guidesym value for identity orientation=    -20.42284776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72204657    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12666103     iterations=    12 aa     0.950312        0.198419       -0.830332    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35777457     iterations=    11 aa      1.53829         2.16808        -1.38778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70598815     iterations=    15 aa     -1.38113        0.850395       -0.635815    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55830633     iterations=    18 aa     0.310095       -0.132781        0.847123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00184556     iterations=    14 aa     -1.08041       -0.240134         1.80168    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35777457     iterations=    14 aa     0.887986       -0.431836        0.584049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75319346     iterations=     9 aa     -1.06527        0.117535        -1.48159    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35777457     iterations=    16 aa     0.187566        -1.01493        -1.13152    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35777457     iterations=    17 aa     0.440680       -0.886026       -0.622703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64835457     iterations=     7 aa     -1.67975         2.03924         1.22774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12666103     iterations=     9 aa    -0.651920E-01     1.09356         1.78396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70598815     iterations=     9 aa      1.51933       -0.343014       -0.125067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75319346     iterations=    11 aa    -0.958351E-01    -1.05902         1.42654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57322044     iterations=     9 aa     -1.93510        -2.12813       -0.874900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70598815     iterations=    16 aa      1.55248       -0.120415        0.103286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41028114     iterations=    12 aa    -0.991644        -1.39941        -1.10034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75319346     iterations=     8 aa     0.239615         2.29903        0.840253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78722691     iterations=    11 aa     0.945194        -2.74473         1.05518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00184556     iterations=    11 aa      2.27528         1.18114         1.24459    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35777457     iterations=    16 aa     -1.91742        -2.02363         1.47250    
guidesymopt> BEST orientation guidesym value     -21.35777457     for aa      1.538290022         2.168079212        -1.387782911     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8770147     RMS=    0.7494407392E-02
guidesymcheck> mean and sd:         0.4254173565        0.3394471471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4598314783        1.4598314783       -3.6884037862
guidesymcheck> mean and sd:         0.4182031419        0.3162825923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28772 E=    -120.143437419236     steps=   74 RMS= 0.79215E-02 Markov E=    -120.877014740218     t=     1743.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28773 E=    -119.494344775213     steps=   95 RMS= 0.59802E-02 Markov E=    -120.877014740218     t=     1743.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28774 E=    -119.879709479897     steps=   87 RMS= 0.79325E-02 Markov E=    -120.877014740218     t=     1743.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28775 E=    -120.496448799603     steps=   76 RMS= 0.78837E-02 Markov E=    -120.877014740218     t=     1744.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28776 E=    -120.484649533478     steps=   95 RMS= 0.62761E-02 Markov E=    -120.877014740218     t=     1744.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28777 E=    -120.220772789683     steps=  111 RMS= 0.62238E-02 Markov E=    -120.877014740218     t=     1744.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28778 E=    -118.928353327596     steps=   84 RMS= 0.65405E-02 Markov E=    -120.877014740218     t=     1744.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28779 E=    -119.816662567346     steps=  120 RMS= 0.51421E-02 Markov E=    -120.877014740218     t=     1744.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28780 E=    -119.539854926012     steps=  195 RMS= 0.61113E-02 Markov E=    -120.877014740218     t=     1744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28781 E=    -119.533831785216     steps=  143 RMS= 0.79547E-02 Markov E=    -120.877014740218     t=     1744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28782 E=    -119.155854543282     steps=  121 RMS= 0.64701E-02 Markov E=    -120.877014740218     t=     1744.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28783 E=    -120.338760875490     steps=  107 RMS= 0.56284E-02 Markov E=    -120.877014740218     t=     1744.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28784 E=    -120.372382390367     steps=   83 RMS= 0.62992E-02 Markov E=    -120.877014740218     t=     1744.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.12399869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94570184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94570184     iterations=    12 aa     0.570363       -0.774465       -0.175157    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80975295     iterations=    15 aa     0.846611        0.404471       -0.363647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80875287     iterations=     7 aa     0.204476E-01     2.30215        0.989866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80975295     iterations=    18 aa      1.02615       -0.383867        -1.83164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32925874     iterations=    34 aa      1.58247       -0.995829         1.59207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33039186     iterations=     8 aa     0.470478         1.42093        0.409388E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94570184     iterations=    11 aa    -0.112503E-02     2.30341       -0.799528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29175650     iterations=    12 aa     -3.00379       -0.458453        0.442354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85163448     iterations=    11 aa     -1.16583       -0.429175         2.37526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80875287     iterations=     5 aa    -0.318609         2.34782         1.12974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80975295     iterations=    11 aa     -1.48005        -1.65165        0.219698    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94570184     iterations=    16 aa     -2.24187        0.416004        0.725915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35736558     iterations=     9 aa     0.713763       -0.349067        0.688707E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58903832     iterations=     9 aa    -0.869748        0.201896        -1.87492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33039186     iterations=    12 aa      1.82437        0.804513E-01    -1.81971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80975295     iterations=    11 aa    -0.734645         1.14262         2.69214    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94570184     iterations=    11 aa     -2.30565        -1.20394         1.31328    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94570184     iterations=    11 aa    -0.515366         2.17718       -0.556038    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94570184     iterations=     8 aa     -2.33103        -1.08465         1.28170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85163448     iterations=    28 aa      2.17296         1.91472         1.45533    
guidesymopt> BEST orientation guidesym value     -20.94570184     for aa     -2.241865384        0.4160040672        0.7259152524     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3723824     RMS=    0.6299175075E-02
guidesymcheck> mean and sd:         0.4499881301        0.2978427826 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4294236793        0.2794022651 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28785 E=    -119.410488934779     steps=   64 RMS= 0.48260E-02 Markov E=    -120.372382390367     t=     1744.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28786 E=    -120.342600470874     steps=  137 RMS= 0.78085E-02 Markov E=    -120.372382390367     t=     1744.8
guidesymopt> initial guidesym value for identity orientation=    -20.15798754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59585018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19870940     iterations=    11 aa      1.75681        0.698530        -2.03244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45539324     iterations=    20 aa     -1.11638        0.416436        0.548819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62052614     iterations=    16 aa     0.981424        -1.99806       -0.618286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59585018     iterations=    10 aa     -1.06887         2.45752         1.05057    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83993197     iterations=     9 aa     0.935127       -0.201315        0.972301    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90236176     iterations=     5 aa     0.969691       -0.249689        -1.76069    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90236176     iterations=     9 aa     -1.64607        -1.57341        0.702536E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16516168     iterations=    10 aa    -0.966227E-01    -1.71816        0.385431    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90236176     iterations=    10 aa     -2.35898       -0.156361       -0.643236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15982591     iterations=    14 aa     -1.68517       -0.647332        -1.41012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29754778     iterations=    17 aa    -0.608606       -0.851080        -1.70147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47561236     iterations=    12 aa     0.481326         1.84395         1.74947    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90236176     iterations=    11 aa     0.954060       -0.984924E-01    -1.48781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47561236     iterations=     8 aa      1.40398       -0.955030        -1.14087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23396546     iterations=    11 aa      1.25759        -1.55804        0.871096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58199859     iterations=     7 aa     0.509394        -1.25339        -1.18193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47561236     iterations=     9 aa     -1.56679        0.247079       -0.469815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50218876     iterations=    11 aa      2.39966       -0.924929        0.233778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83993197     iterations=    22 aa    -0.510386        -1.08206        -2.32207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59585018     iterations=    12 aa     0.350175         2.42255        0.633156    
guidesymopt> BEST orientation guidesym value     -20.90236176     for aa     0.9540600621       -0.9849239013E-01    -1.487812083     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3426005     RMS=    0.7808452517E-02
guidesymcheck> mean and sd:         0.4434673356        0.3593136439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8560890307        1.8560890307       -3.5862359251
guidesymcheck> mean and sd:         0.4590355227        0.4041282051 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.1301579418        3.3090801947       -3.6462822292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28787 E=    -119.803045775488     steps=   83 RMS= 0.50787E-02 Markov E=    -120.342600470874     t=     1744.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28788 E=    -119.409517789034     steps=   99 RMS= 0.77616E-02 Markov E=    -120.342600470874     t=     1744.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28789 E=    -120.339134489585     steps=   67 RMS= 0.76553E-02 Markov E=    -120.342600470874     t=     1745.0
guidesymopt> initial guidesym value for identity orientation=    -20.16477679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71850445    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62743445     iterations=    12 aa     -1.69639        -1.47982         1.55290    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90446520     iterations=    10 aa     0.932566       -0.191758        0.949016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39925913     iterations=     7 aa     0.313354        0.540518        0.995757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65163396     iterations=    12 aa    -0.711423        0.621133        0.260218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83419389     iterations=    10 aa      1.77554         1.25477       -0.522518E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37617593     iterations=     9 aa    -0.239477        -1.64827       -0.428002    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97273471     iterations=    14 aa     0.873645        -2.45567         1.13543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22763401     iterations=    10 aa      2.51195        0.361207E-01     1.88454    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97273471     iterations=    11 aa     0.949528       -0.306250E-01    -1.36741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47145283     iterations=     9 aa      1.50222        0.719165         2.27543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47145283     iterations=    11 aa     -1.67359        0.969183        0.541611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47145283     iterations=    10 aa     0.718871E-01     2.00483       -0.906071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16051666     iterations=    10 aa     -1.66596       -0.928500       -0.744202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90446520     iterations=    13 aa      1.02912        0.450017         2.06436    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97273471     iterations=    20 aa     0.782011        0.400423       -0.427960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69101302     iterations=    15 aa     -1.00749        0.134610        0.825611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65163396     iterations=    11 aa     -1.11276       -0.702198         2.55672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37617593     iterations=     9 aa      1.89427       -0.547413         1.66759    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90446520     iterations=    19 aa     0.130009       -0.984673        -1.34029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27780588     iterations=    20 aa    -0.682211         1.68423         1.04680    
guidesymopt> BEST orientation guidesym value     -20.97273471     for aa     0.9495280133       -0.3062503330E-01    -1.367409150     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3391345     RMS=    0.7655262827E-02
guidesymcheck> mean and sd:         0.4428803959        0.3572029994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7387819653        1.7387819653       -3.5069767710
guidesymcheck> mean and sd:         0.4600631219        0.4268949173 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.9728857843        3.7116677495       -3.5069767710
      22        2.1730669172        3.3761062572       -3.6369125174
guidesymcheck> suggest replacing atom       22 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28790 E=     -120.3394510871 steps=   61 RMS= 0.72717E-02                               t=     1745.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28791 E=     -120.0836885372 steps=   81 RMS= 0.78305E-02                               t=     1745.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28792 E=    -119.317736793971     steps=   80 RMS= 0.73844E-02 Markov E=    -120.339134489585     t=     1745.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28793 E=    -119.172280941808     steps=  130 RMS= 0.77133E-02 Markov E=    -120.339134489585     t=     1745.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28794 E=    -118.990066226977     steps=  149 RMS= 0.79876E-02 Markov E=    -120.339134489585     t=     1745.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28795 E=    -119.129245157655     steps=   67 RMS= 0.78369E-02 Markov E=    -120.339134489585     t=     1745.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28796 E=    -119.602206031331     steps=  135 RMS= 0.79298E-02 Markov E=    -120.339134489585     t=     1745.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28797 E=    -118.640818508030     steps=   94 RMS= 0.65750E-02 Markov E=    -120.339134489585     t=     1745.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28798 E=    -120.338899473846     steps=   99 RMS= 0.63312E-02 Markov E=    -120.339134489585     t=     1745.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28799 E=    -120.145166028827     steps=   96 RMS= 0.73778E-02 Markov E=    -120.338899473846     t=     1745.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28800 E=    -120.114045204823     steps=   89 RMS= 0.68129E-02 Markov E=    -120.338899473846     t=     1745.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28801 E=    -120.035151902387     steps=   83 RMS= 0.72899E-02 Markov E=    -120.338899473846     t=     1745.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28802 E=    -120.017037230765     steps=   90 RMS= 0.70643E-02 Markov E=    -120.338899473846     t=     1745.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28803 E=    -119.157818634444     steps=  109 RMS= 0.79801E-02 Markov E=    -120.338899473846     t=     1745.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28804 E=    -119.987510281706     steps=  113 RMS= 0.61160E-02 Markov E=    -120.338899473846     t=     1745.8
guidesymopt> initial guidesym value for identity orientation=    -20.27710943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97251108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48973022     iterations=    10 aa      2.29311        -2.27006       -0.354729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62956351     iterations=     9 aa      1.51437        -2.21094        -1.11841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55121331     iterations=     8 aa      2.50710       -0.956004        0.476264E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79549543     iterations=     9 aa     -1.12579       -0.673281         2.49346    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17590723     iterations=    15 aa      3.09619        -1.16745         1.30228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62956351     iterations=    18 aa      2.29653       -0.668081       -0.575294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50168939     iterations=     9 aa    -0.318688E-01    -1.71533       -0.853757E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80919817     iterations=    12 aa      1.02986         2.24990        -1.15075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50168939     iterations=    11 aa     -1.25199        0.980357         1.40153    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17590723     iterations=     9 aa     -2.11917       -0.911926       -0.292063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97251108     iterations=    12 aa     -1.07625       -0.835440E-01    -1.14366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97251108     iterations=    14 aa      1.56348         1.44259        0.450264E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79751782     iterations=    17 aa     -1.03539         2.06823       -0.501431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80919817     iterations=    19 aa    -0.716033         2.09254       -0.394914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85002439     iterations=    10 aa      1.17261        -1.86023       -0.505905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39444724     iterations=    10 aa    -0.387300E-01    -1.81399         1.95420    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17590723     iterations=    17 aa     0.847859        0.225585       -0.804294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49887331     iterations=    11 aa    -0.217565E-01   -0.124731         1.37262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50168939     iterations=     9 aa      2.07328       -0.511033         1.77558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97251108     iterations=    12 aa      2.00601        0.781199       -0.394232    
guidesymopt> BEST orientation guidesym value     -21.17590723     for aa     0.8478593472        0.2255854037       -0.8042944240     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9875103     RMS=    0.6115971354E-02
guidesymcheck> mean and sd:         0.4053107677        0.3323798553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6777419240        1.6777419240       -3.3774646163
guidesymcheck> mean and sd:         0.4647031990        0.4532962191 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      48        1.8770743196        2.7335325666       -3.8040524899
       4        1.9984286286        3.6761705526       -3.3774646163
      22        2.0515362498        3.2317816656       -3.6400361923
guidesymcheck> suggest replacing atom       22 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28805 E=     -119.3625280951 steps=   77 RMS= 0.62171E-02                               t=     1745.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28806 E=     -118.9678386038 steps=   94 RMS= 0.76977E-02                               t=     1746.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28807 E=    -119.055236954795     steps=  119 RMS= 0.78930E-02 Markov E=    -119.987510281706     t=     1746.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28808 E=    -119.489344703380     steps=   55 RMS= 0.73568E-02 Markov E=    -119.987510281706     t=     1746.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28809 E=    -119.190246891767     steps=  137 RMS= 0.71601E-02 Markov E=    -119.987510281706     t=     1746.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28810 E=    -119.547086427683     steps=   84 RMS= 0.57166E-02 Markov E=    -119.987510281706     t=     1746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28811 E=    -120.241058086293     steps=   85 RMS= 0.62400E-02 Markov E=    -119.987510281706     t=     1746.2
guidesymopt> initial guidesym value for identity orientation=    -20.29043810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61596855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78029417     iterations=    13 aa      2.17631        -1.10078        -1.22560    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77913522     iterations=    15 aa     -1.05233        -1.83097        0.330988    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78029417     iterations=    18 aa      1.89298        0.991723       -0.217057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78029417     iterations=    22 aa      2.25823       -0.287689       -0.899539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90188203     iterations=     5 aa      1.59904        0.578404       -0.823898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76488516     iterations=     9 aa    -0.692253        -2.28487        -1.13740    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77913522     iterations=    11 aa     0.743670        0.737115        0.122739E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69761198     iterations=    13 aa     0.352995        0.983475        -1.58364    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87123456     iterations=     8 aa     -2.34449       -0.311784       -0.667159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31224984     iterations=     8 aa    -0.100214        0.660514       -0.758543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78029417     iterations=     8 aa     -1.11915        0.453477        -1.89163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76488516     iterations=     9 aa      2.10013         1.68723         1.48687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61596855     iterations=     7 aa     -1.62591         1.65637       -0.620634E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77913522     iterations=    24 aa     0.703109        0.776698        0.110424    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87123456     iterations=    10 aa     -1.87095        -1.29875       -0.186384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78029417     iterations=    19 aa     -1.00695       -0.259144       -0.756250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69761198     iterations=     7 aa      1.96531        -1.14782        0.571689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78029417     iterations=     7 aa     0.177094         2.28246        0.933427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12197316     iterations=    13 aa     -1.78195        0.177064       -0.997750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78029417     iterations=    10 aa    -0.875688       -0.513635       -0.249016    
guidesymopt> BEST orientation guidesym value     -20.87123456     for aa     -2.344488475       -0.3117841522       -0.6671593412     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2410581     RMS=    0.6240023853E-02
guidesymcheck> mean and sd:         0.4548827729        0.3435303945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4597503991        0.3509380421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5926753648        2.5777093572       -3.5178839283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28812 E=    -120.251859464112     steps=   72 RMS= 0.69580E-02 Markov E=    -120.241058086293     t=     1746.3
guidesymopt> initial guidesym value for identity orientation=    -20.21065253    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97064033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65018371     iterations=    10 aa     0.498697       -0.666923       -0.376550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73066474     iterations=     9 aa    -0.857350        -2.27424        -1.18414    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97064033     iterations=    12 aa     0.331134        0.827352        0.708098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36590321     iterations=     9 aa    -0.373348        -1.55604        -2.08316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08466309     iterations=     7 aa      1.39562         1.43183         1.80596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65672088     iterations=    16 aa     0.337956E-01    -1.23362         1.49490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73066474     iterations=    12 aa    -0.830475        0.571973        0.416239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65672088     iterations=    22 aa    -0.993070         2.20405         1.40957    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97064033     iterations=    16 aa     0.705895        0.517893       -0.333787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73066474     iterations=    10 aa      1.76627        -1.23028        0.259315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73066474     iterations=    15 aa     -1.15459       -0.792174         2.53751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32886731     iterations=    11 aa     0.281638         2.59188         1.35386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69044343     iterations=    11 aa      1.14017         2.05531        0.313810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29217814     iterations=     8 aa     -1.09403         1.10489         1.18082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73066474     iterations=    12 aa     0.637059        -2.09161       -0.513801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73066474     iterations=    10 aa      1.97060       -0.923867        0.454693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65672088     iterations=    16 aa      1.23090        -1.17244         2.75262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11463969     iterations=    22 aa     -2.35419         2.30232       -0.168152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23827470     iterations=    10 aa     0.337569        -1.20997       -0.371453E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11463969     iterations=    12 aa     0.233261        0.108659        -2.69351    
guidesymopt> BEST orientation guidesym value     -20.97064033     for aa     0.7058945775        0.5178931984       -0.3337867590     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2518595     RMS=    0.6958001677E-02
guidesymcheck> mean and sd:         0.4494039860        0.3804636336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7211629207        1.7211629207       -3.6166520934
guidesymcheck> mean and sd:         0.4276725607        0.3226042537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28813 E=    -119.507704318049     steps=   77 RMS= 0.62866E-02 Markov E=    -120.251859464112     t=     1746.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28814 E=    -120.624313383550     steps=   96 RMS= 0.41554E-02 Markov E=    -120.251859464112     t=     1746.5
guidesymopt> initial guidesym value for identity orientation=    -20.37578845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82053954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54376314     iterations=    16 aa     0.269368         2.50577        -1.03585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37284591     iterations=     9 aa    -0.993764       -0.584799        -2.63130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82053954     iterations=    10 aa    -0.634074        0.748449       -0.815820E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73773971     iterations=     7 aa      1.75670       -0.907261        0.328317    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85895626     iterations=    11 aa     -2.05493       -0.644228       -0.529799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31679250     iterations=     9 aa     -1.59811       -0.984264         1.42388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55076548     iterations=    15 aa      1.38272        -1.19508         1.25868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35527100     iterations=     7 aa      1.22773        -2.58531       -0.438637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78674028     iterations=     9 aa    -0.791254       -0.783619        0.212271    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54517045     iterations=     7 aa     0.119434       -0.149440         2.41413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29690139     iterations=    11 aa      2.43225         1.82945       -0.593886    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85895626     iterations=    10 aa     -2.27245        0.312345        -1.01178    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87289079     iterations=    11 aa     -2.41901        0.597141E-01   -0.814688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31679250     iterations=     7 aa    -0.718389         1.62756        -1.10024    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87289079     iterations=     8 aa     0.215166        -2.43383        0.868795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85895626     iterations=    12 aa     -2.24997        0.703375E-01   -0.902482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29166809     iterations=     7 aa     -1.15368         1.80687        0.820890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85895626     iterations=    14 aa      1.03564        0.280223       -0.882843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64237096     iterations=    14 aa    -0.509393E-01     2.32836       -0.733455    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87289079     iterations=    14 aa     -2.05259        -1.02699       -0.337910    
guidesymopt> BEST orientation guidesym value     -20.87289079     for aa     0.2151660137        -2.433833941        0.8687945020     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6243134     RMS=    0.4155383548E-02
guidesymcheck> mean and sd:         0.4733605423        0.3139328403 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4677328230        0.3190356266 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5962326173        2.6666441315       -3.7419818756
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28815 E=    -120.543647909458     steps=  110 RMS= 0.66422E-02 Markov E=    -120.624313383550     t=     1746.6
guidesymopt> initial guidesym value for identity orientation=    -20.38285434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76451839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42226112     iterations=     8 aa    -0.953353E-01    0.615132         2.14700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58972495     iterations=     9 aa     0.673785         2.27184        0.595331    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26130914     iterations=    14 aa     -2.05097         1.82953        0.189937    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87519769     iterations=    12 aa     0.328975        0.810406        0.456266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80298398     iterations=    10 aa     -1.21396         2.26564         1.52145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37872551     iterations=    13 aa     0.397051E-01    -2.98018       -0.590619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15827616     iterations=     8 aa     0.657640E-01   -0.971412        0.361434    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87519769     iterations=     7 aa     -2.47411         1.06929        -1.21623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42226112     iterations=     6 aa    -0.690635        -2.62735        0.447621    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87519769     iterations=    16 aa     -1.53060        -1.68675       -0.113136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51672921     iterations=     8 aa     -1.75615        0.627225         1.87242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36706802     iterations=    13 aa     -1.68139        0.674174       -0.862367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63789848     iterations=    14 aa     -1.78242         1.36348        0.190329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41816104     iterations=    23 aa      2.76736        0.921236        -1.28263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41474509     iterations=    12 aa    -0.381500E-01   -0.367599E-01     1.82658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80298398     iterations=    18 aa     -1.14695        0.739357        -2.13679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83771415     iterations=    17 aa     0.371553        0.974576        0.822416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06071440     iterations=     7 aa     0.527656        0.791732E-01    0.560706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30508697     iterations=    33 aa     -1.65969       -0.688342         1.21051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37872551     iterations=     9 aa      2.73584        0.344426        0.205289    
guidesymopt> BEST orientation guidesym value     -20.87519769     for aa     -2.474108193         1.069290321        -1.216228594     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5436479     RMS=    0.6642192769E-02
guidesymcheck> mean and sd:         0.4497715640        0.3337664837 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4607423158        0.3698780240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7138954685        2.9631199801       -3.8495706382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28816 E=    -120.064406754133     steps=   54 RMS= 0.74814E-02 Markov E=    -120.543647909458     t=     1746.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28817 E=    -120.543010939650     steps=   86 RMS= 0.79987E-02 Markov E=    -120.543647909458     t=     1746.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28818 E=    -119.628345706860     steps=   80 RMS= 0.60322E-02 Markov E=    -120.543010939650     t=     1746.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28819 E=    -120.733150371875     steps=  113 RMS= 0.61594E-02 Markov E=    -120.543010939650     t=     1746.8
guidesymopt> initial guidesym value for identity orientation=    -20.11364821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55274798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68807018     iterations=    12 aa      2.17006       -0.292410E-01   -0.581104    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64540226     iterations=    14 aa     0.498395E-01    -1.08381        -1.24930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62060371     iterations=     9 aa     -2.02900        -1.98238         1.25056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62995139     iterations=    17 aa     0.245852        0.732773        0.997320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00348927     iterations=    11 aa    -0.310633       -0.509243        -2.35546    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68807018     iterations=     7 aa    -0.185009        -1.16429         1.67742    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86496222     iterations=     7 aa     -1.83319        -1.30044       -0.210044    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86496222     iterations=    11 aa      1.05155       -0.289094        -1.98453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62060371     iterations=     9 aa     -1.95735        -2.09973         1.26716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64540226     iterations=    10 aa    -0.836684         1.99124       -0.392114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25215329     iterations=    15 aa     -1.71048       -0.523136        0.714669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62060371     iterations=    11 aa     0.349366       -0.778484       -0.758664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69991638     iterations=     7 aa     0.377657        0.946508        -2.03210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32236788     iterations=    16 aa      2.52373       -0.411160        -1.20678    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86496222     iterations=    13 aa     -2.30621         1.31111        -1.24764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21835626     iterations=    14 aa     -1.89656       -0.269489E-01   -0.794226E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23470957     iterations=    12 aa    -0.769261         1.59308         1.03542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64540226     iterations=    10 aa      1.18416        0.619734         2.34890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12846801     iterations=     9 aa     0.883838       -0.437278       -0.414294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30110484     iterations=     8 aa     0.822429        -2.13885        -1.06512    
guidesymopt> BEST orientation guidesym value     -20.86496222     for aa     -2.306208726         1.311105449        -1.247635620     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7331504     RMS=    0.6159379618E-02
guidesymcheck> mean and sd:         0.4698328836        0.4417836421 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.9094237883        1.9094237883       -2.8306968901
      17        2.4820882406        2.4820882406       -3.1837682717
guidesymcheck> suggest replacing atom       17 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28820 E=     -120.2900435109 steps=   99 RMS= 0.66189E-02                               t=     1746.9
guidesymcheck> suggest replacing atom       52 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28821 E=     -120.1913078524 steps=   59 RMS= 0.64208E-02                               t=     1746.9
guidesymcheck> mean and sd:         0.4432647309        0.3567433473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0866537606        2.1492985243       -3.2099684685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28822 E=    -119.992760025497     steps=   97 RMS= 0.57929E-02 Markov E=    -120.733150371875     t=     1747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28823 E=    -119.666862399718     steps=   78 RMS= 0.79716E-02 Markov E=    -120.733150371875     t=     1747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28824 E=    -120.743000001728     steps=   83 RMS= 0.63119E-02 Markov E=    -120.733150371875     t=     1747.1
guidesymopt> initial guidesym value for identity orientation=    -20.04721566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64495363    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76250893     iterations=    13 aa      1.80560        -1.29992        0.300956    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76250893     iterations=    16 aa      1.64312        -1.48406        0.179086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28872310     iterations=    10 aa    -0.295513        -1.62846         2.84519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35625686     iterations=    11 aa     -1.49477        0.770746         1.56825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64495363     iterations=     9 aa    -0.160771        -1.17545         1.22979    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77106108     iterations=     6 aa     0.861946        0.322840       -0.849048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64495363     iterations=     7 aa     0.682126         1.98234        0.612322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20525610     iterations=     7 aa     0.394589        -2.26659         1.89277    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77106108     iterations=    11 aa     0.230360        0.898398        0.941070    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77106108     iterations=     9 aa     -2.22044         1.60082        -1.29510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28872310     iterations=     6 aa     -1.02196       -0.506273         1.30675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61502536     iterations=    11 aa     0.870071       -0.563640        0.501573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02114375     iterations=     7 aa     0.525566       -0.220777       -0.333489    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77106108     iterations=    21 aa      1.91913        -2.02811         1.33049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33685049     iterations=    14 aa     0.925346       -0.242153         1.76193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19600957     iterations=    12 aa      1.41714        0.187860        0.539524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09334195     iterations=    11 aa     0.551390        -1.53161        -1.24423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76250893     iterations=    13 aa    -0.345930        0.881204       -0.556918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58327371     iterations=     9 aa      1.27214         1.77045        0.566004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51619349     iterations=    12 aa    -0.512397         2.42565         1.05971    
guidesymopt> BEST orientation guidesym value     -20.77106108     for aa      1.919125238        -2.028105621         1.330494644     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7430000     RMS=    0.6311859873E-02
guidesymcheck> mean and sd:         0.4968594502        0.4708477904 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      52        1.9197228763        1.9197228763       -3.1116610123
      48        1.9781541637        1.9781541637       -3.5926701213
      17        2.2943373086        2.2943373086       -3.1613211285
guidesymcheck> suggest replacing atom       17 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28825 E=     -119.8670302464 steps=   57 RMS= 0.77005E-02                               t=     1747.1
guidesymcheck> suggest replacing atom       52 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28826 E=     -120.1474455972 steps=   60 RMS= 0.75560E-02                               t=     1747.2
guidesymcheck> mean and sd:         0.4454574369        0.3392637432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5352162872        3.8295535958       -2.6665260162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28827 E=    -119.337185220797     steps=  131 RMS= 0.61364E-02 Markov E=    -120.743000001728     t=     1747.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28828 E=    -119.123133310347     steps=   89 RMS= 0.74414E-02 Markov E=    -120.743000001728     t=     1747.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28829 E=    -120.242507925835     steps=  128 RMS= 0.64820E-02 Markov E=    -120.743000001728     t=     1747.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28830 E=    -120.541187051498     steps=   85 RMS= 0.75205E-02 Markov E=    -120.743000001728     t=     1747.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28831 E=    -120.314829338352     steps=  104 RMS= 0.74137E-02 Markov E=    -120.743000001728     t=     1747.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28832 E=    -120.743154625975     steps=   75 RMS= 0.74541E-02 Markov E=    -120.743000001728     t=     1747.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28833 E=    -118.948009656907     steps=  101 RMS= 0.76841E-02 Markov E=    -120.743154625975     t=     1747.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28834 E=    -120.489871084000     steps=   84 RMS= 0.77380E-02 Markov E=    -120.743154625975     t=     1747.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28835 E=    -120.716518586635     steps=  104 RMS= 0.75648E-02 Markov E=    -120.743154625975     t=     1747.7
guidesymopt> initial guidesym value for identity orientation=    -20.30351305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65014948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65014948     iterations=    14 aa     0.382563        -1.28334         1.92417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50207555     iterations=    22 aa      1.25349        -1.44685       -0.224131    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81219310     iterations=    20 aa    -0.964844       -0.230701         2.05677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49096148     iterations=    12 aa      1.15480       -0.698517        -1.68000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26672094     iterations=     7 aa     0.404660E-01    -2.55898       -0.779392E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91742989     iterations=    14 aa    -0.568356         1.02498         2.33377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38615611     iterations=    10 aa     0.186957        -2.12878        -1.92348    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91742989     iterations=     7 aa     0.266457        0.889998        0.890626    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91742989     iterations=    18 aa      1.00797       -0.808666        -2.67753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88309282     iterations=    24 aa     0.562951       -0.887685       -0.293879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32358435     iterations=    13 aa     0.366709E-01   -0.222343        -2.33963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50207555     iterations=    17 aa      1.93420         1.28188         1.57453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54878965     iterations=    19 aa     -3.41575        0.516463         1.34839    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91742989     iterations=    12 aa     -1.25225        -1.87281        0.194091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38615611     iterations=    17 aa    -0.471516        -1.95065         2.16851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81219310     iterations=    21 aa      2.33938       -0.589569        0.602211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88309282     iterations=    15 aa    -0.813021         1.95818       -0.400822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43598691     iterations=    15 aa    -0.412990E-01   -0.783982E-01     1.05001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38615611     iterations=     9 aa     -1.48883       -0.644962E-01    0.248062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81219310     iterations=    11 aa      2.11912        -1.04982        0.401841    
guidesymopt> BEST orientation guidesym value     -20.91742989     for aa     -1.252254446        -1.872809887        0.1940908762     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7165186     RMS=    0.7564794192E-02
guidesymcheck> mean and sd:         0.4758967134        0.4270852459 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.9912392202        1.9912392202       -2.8326205527
      17        2.1791939012        2.1791939012       -3.0597397711
guidesymcheck> suggest replacing atom       17 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28836 E=     -119.7637785305 steps=   55 RMS= 0.75250E-02                               t=     1747.7
guidesymcheck> suggest replacing atom       52 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28837 E=     -120.1919147418 steps=   54 RMS= 0.70504E-02                               t=     1747.8
guidesymcheck> mean and sd:         0.4292244761        0.3274816324 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      35        1.4551829132        2.3423857736       -3.6838701845
      22        1.4708348896        2.9295213011       -3.7120544209
      17        1.5165334805        3.6957273817       -2.7272685043
guidesymcheck> suggest replacing atom       17 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28838 E=     -120.7328769318 steps=   88 RMS= 0.72921E-02                               t=     1747.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28839 E=     -119.1183738179 steps=   66 RMS= 0.70289E-02                               t=     1747.9
guidesymcheck> new minimum improves the energy from     -120.7165186     to     -120.7328769    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28840 E=    -119.805390648738     steps=   92 RMS= 0.67129E-02 Markov E=    -120.732876931832     t=     1747.9
guidesymopt> initial guidesym value for identity orientation=    -20.24233127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36650797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94549527     iterations=    16 aa     0.984267       -0.871919        -2.73987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31544082     iterations=     8 aa     -1.23536        -1.09781        -1.32018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56091056     iterations=    12 aa     0.690330         1.95058        0.583850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56091056     iterations=     9 aa      1.97316        0.619754       -0.578600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33968869     iterations=    14 aa     -1.35039        -2.25045         1.97737    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31984084     iterations=    11 aa     -1.97518        -2.33368        0.243941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72227326     iterations=     9 aa     0.139676        -2.42021       -0.667163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72227326     iterations=    13 aa    -0.211279        0.825896       -0.928173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80856221     iterations=     9 aa     0.151193        -1.09601        -1.05992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31984084     iterations=    15 aa     -2.37886        -1.87549        0.214251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72227326     iterations=     7 aa      2.29034       -0.668136        0.536299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92430883     iterations=     7 aa     -1.34046        0.224907       -0.523574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80856221     iterations=    12 aa      1.80583         1.92757        -1.52090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41715273     iterations=    12 aa      1.51908         1.47528        0.308980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51369334     iterations=    13 aa     0.723848         3.00063         1.56902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41715273     iterations=     8 aa     0.929304         1.98487        0.728539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56091056     iterations=    12 aa    -0.917539       -0.653441       -0.261472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13839098     iterations=    13 aa    -0.457983         1.75766       -0.493518E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35885730     iterations=     9 aa     -1.35943        0.636940       -0.533801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30072360     iterations=    16 aa     -1.00672         1.38718         1.18214    
guidesymopt> BEST orientation guidesym value     -20.94549527     for aa     0.9842666048       -0.8719189241        -2.739865960     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7328769     RMS=    0.6712860190E-02
guidesymcheck> mean and sd:         0.4021397133        0.2766703016 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.2575459428        1.2575459428       -3.4297091576
      22        1.2961830716        1.2961830716       -3.1852309663
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28841 E=     -119.8289687555 steps=   94 RMS= 0.77564E-02                               t=     1748.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28842 E=     -120.5692976625 steps=  113 RMS= 0.60074E-02                               t=     1748.1
guidesymcheck> mean and sd:         0.4476098346        0.3923123661 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.9192337269        2.7506057187       -3.5746019064
      22        2.0216428097        3.3178258813       -3.1550162703
guidesymcheck> suggest replacing atom       22 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28843 E=     -119.7651131674 steps=   61 RMS= 0.77066E-02                               t=     1748.1
guidesymcheck> suggest replacing atom       52 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28844 E=     -120.1914446911 steps=   56 RMS= 0.62844E-02                               t=     1748.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28845 E=    -118.912137858642     steps=  169 RMS= 0.72562E-02 Markov E=    -120.732876931832     t=     1748.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28846 E=    -120.722334463622     steps=   78 RMS= 0.68691E-02 Markov E=    -120.732876931832     t=     1748.3
guidesymopt> initial guidesym value for identity orientation=    -20.24012804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72283048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55978777     iterations=    13 aa      2.79530        0.919323        -1.31520    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88764147     iterations=    19 aa      1.94539         1.87064        -1.51582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46172663     iterations=    20 aa      1.36455         1.97919        0.124629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34366022     iterations=     9 aa      1.25665        -1.07323         1.38626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37884968     iterations=    18 aa     -1.34101        -1.34442        -1.29744    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99341662     iterations=    14 aa     -2.42679         1.02042       -0.944601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88764147     iterations=    11 aa      1.20916        0.358058         2.03786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72283048     iterations=    11 aa      2.17158       -0.749196        -1.29617    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46172663     iterations=     7 aa    -0.232686       -0.727195        0.814959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88764147     iterations=    14 aa      1.09625       -0.160014         1.28008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26613466     iterations=     8 aa     -1.68182         1.17229       -0.951462    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99956886     iterations=    10 aa     -2.40568        0.459091E-01   -0.816897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37890468     iterations=    13 aa    -0.426766E-01   -0.787468E-01     1.11519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55978777     iterations=    21 aa     -2.45777        0.477568        0.922252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11164152     iterations=    16 aa    -0.278346         1.80715         1.51007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72283048     iterations=    13 aa    -0.274440        -1.16292         1.03276    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99956886     iterations=    19 aa     0.979328       -0.811196        -2.68580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24054678     iterations=    11 aa     0.767780E-01   -0.419234         3.05371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23347766     iterations=     8 aa      2.91977       -0.276170        0.843130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26613466     iterations=     8 aa     -1.51815         1.47256        -1.14560    
guidesymopt> BEST orientation guidesym value     -20.99956886     for aa     -2.405680577        0.4590913271E-01   -0.8168965702     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7223345     RMS=    0.6869120931E-02
guidesymcheck> mean and sd:         0.4175182877        0.3502365737 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.8461376362        1.8461376362       -3.0026932314
      22        1.9223296084        1.9223296084       -3.2001516693
guidesymcheck> suggest replacing atom       22 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28847 E=     -120.0348237208 steps=   97 RMS= 0.69569E-02                               t=     1748.4
guidesymcheck> suggest replacing atom       52 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28848 E=     -120.1975303042 steps=   53 RMS= 0.68628E-02                               t=     1748.4
guidesymcheck> mean and sd:         0.4033367839        0.3140790543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0660677914        2.1056609544       -3.2290468924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28849 E=    -119.522469194902     steps=   96 RMS= 0.78225E-02 Markov E=    -120.722334463622     t=     1748.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28850 E=    -120.176370792461     steps=   82 RMS= 0.60202E-02 Markov E=    -120.722334463622     t=     1748.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28851 E=    -120.714082514083     steps=   93 RMS= 0.71918E-02 Markov E=    -120.722334463622     t=     1748.5
guidesymopt> initial guidesym value for identity orientation=    -20.32132575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79898037    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93553895     iterations=    15 aa     0.854397       -0.593764        0.439250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46883243     iterations=    10 aa     0.285744       -0.851557         2.00875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42279981     iterations=    14 aa     0.829765        -1.44564         1.03524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83979593     iterations=    19 aa     0.539272E-01    0.940499        -1.53100    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93553895     iterations=    16 aa     -2.12339        -1.63059         1.51372    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17337401     iterations=    20 aa     -2.43714        0.978710       -0.949852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47614715     iterations=    20 aa    -0.831457         3.00564        0.142930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93553895     iterations=    13 aa      1.22003        0.463393         2.15629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16510727     iterations=    10 aa     -2.38277         1.03911        -1.10086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45067010     iterations=     8 aa    -0.237931         1.62850        0.227000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46435558     iterations=    16 aa     -1.05533         1.17752        -1.15085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62551863     iterations=     5 aa     -1.10348        0.444555        -1.62110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29070692     iterations=    16 aa     0.353092        0.554422        -1.35581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16510727     iterations=    16 aa     0.985543       -0.526468        -2.32214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46883243     iterations=     8 aa      2.52594       -0.953815       -0.980340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62551863     iterations=    13 aa     -1.09764        0.495350        -1.69246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24559280     iterations=    17 aa     0.519231       -0.978468        -1.52362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45067010     iterations=    12 aa      1.63146       -0.765941         1.75293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83979593     iterations=    22 aa    -0.893983        0.140483         1.22226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79898037     iterations=     8 aa     -2.04993         1.81033         1.73229    
guidesymopt> BEST orientation guidesym value     -21.17337401     for aa     -2.437140662        0.9787097905       -0.9498515192     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7140825     RMS=    0.7191823746E-02
guidesymcheck> mean and sd:         0.4124723591        0.3359088464 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5679308714        1.5679308714       -3.0313701975
      52        1.6877759036        1.6877759036       -2.8439330230
guidesymcheck> suggest replacing atom       52 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28852 E=     -120.6732687021 steps=   58 RMS= 0.72563E-02                               t=     1748.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28853 E=     -120.1654918029 steps=  132 RMS= 0.49257E-02                               t=     1748.7
guidesymcheck> mean and sd:         0.4100574033        0.3295697150 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.5188488071        1.8235495449       -3.9042763349
      12        1.5561526674        1.7188043949       -2.9887126750
guidesymcheck> suggest replacing atom       12 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28854 E=     -119.7294762444 steps=   98 RMS= 0.64632E-02                               t=     1748.8
guidesymcheck> suggest replacing atom       59 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28855 E=     -119.5641594287 steps=   77 RMS= 0.74698E-02                               t=     1748.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28856 E=    -119.320749595324     steps=   98 RMS= 0.75865E-02 Markov E=    -120.714082514083     t=     1748.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28857 E=    -120.737263963977     steps=   65 RMS= 0.79238E-02 Markov E=    -120.714082514083     t=     1748.9
guidesymopt> initial guidesym value for identity orientation=    -20.16928082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77317077    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45689188     iterations=    10 aa    -0.457748        -1.91688         2.18176    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14659886     iterations=    13 aa      1.71896        -1.44025         1.58873    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27936810     iterations=     9 aa     -1.70891         2.43803        -1.22045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31340222     iterations=    11 aa      2.93327        0.593924       -0.199656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78353568     iterations=    12 aa     0.150111       -0.890118        -1.25859    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72959216     iterations=    10 aa      1.02748         1.74038        0.382641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31340222     iterations=     9 aa     0.130226       -0.210596         2.33695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72959216     iterations=     9 aa    -0.954027       -0.633572       -0.269870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21128226     iterations=     8 aa    -0.321410        -1.63710        0.465880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35976577     iterations=    12 aa     -1.49353        0.583685         1.78206    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27936810     iterations=    13 aa    -0.773245        -2.29405        0.507842    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27936810     iterations=     8 aa     0.873980       -0.144783        -1.65131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31086153     iterations=     6 aa      1.03203         2.86894        0.990169E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72959216     iterations=     9 aa    -0.528288        -1.03740        0.641872    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21128226     iterations=     7 aa     0.887292         1.20663       -0.215877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22942175     iterations=    14 aa     0.918818        0.817111        0.649140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36091081     iterations=     7 aa      1.06230        -1.10767        -1.39593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21582516     iterations=    17 aa     0.917709       -0.716306         2.32665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45689188     iterations=    10 aa     0.392190        -2.05830        -1.79852    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27936810     iterations=    12 aa     0.882754       -0.391817        -2.11938    
guidesymopt> BEST orientation guidesym value     -21.27936810     for aa     -1.708905420         2.438025922        -1.220452906     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7372640     RMS=    0.7923804890E-02
guidesymcheck> mean and sd:         0.4007880303        0.3504263385 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5459406187        1.5459406187       -3.3086303051
      52        1.6110924367        1.6110924367       -3.0743946861
guidesymcheck> suggest replacing atom       52 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28858 E=     -120.3337190926 steps=   76 RMS= 0.63487E-02                               t=     1749.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28859 E=     -119.7435361942 steps=   66 RMS= 0.66273E-02                               t=     1749.0
guidesymcheck> mean and sd:         0.3928217258        0.3443259467 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6911761289        1.9247039422       -3.2585923262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28860 E=    -120.456714945833     steps=  125 RMS= 0.73851E-02 Markov E=    -120.737263963977     t=     1749.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28861 E=    -120.417686238571     steps=  125 RMS= 0.67530E-02 Markov E=    -120.737263963977     t=     1749.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28862 E=    -120.575320813346     steps=  126 RMS= 0.66916E-02 Markov E=    -120.737263963977     t=     1749.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28863 E=    -120.700429093916     steps=   88 RMS= 0.78145E-02 Markov E=    -120.737263963977     t=     1749.3
guidesymopt> initial guidesym value for identity orientation=    -20.23785270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73321658    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31560730     iterations=    13 aa     0.852505       -0.695433        -2.58167    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37068617     iterations=    24 aa    -0.138137       -0.136306       -0.220700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55758903     iterations=    10 aa    -0.335086       -0.732675        0.784797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51448776     iterations=    21 aa    -0.372295E-01     1.57479        0.269615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51448776     iterations=    20 aa     0.301186         1.54015       -0.708560E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48448365     iterations=    10 aa     0.428116         2.33430       -0.611150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74926072     iterations=    12 aa     0.106176        -2.36954        -1.00296    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31560730     iterations=    13 aa     0.744057        -2.53200         1.01049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55758903     iterations=     9 aa     0.370759       -0.934578         2.28553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73321658     iterations=     8 aa      1.91491        0.664116       -0.527034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83458962     iterations=    13 aa     -2.31607       -0.925753         1.27987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25690542     iterations=     8 aa     0.166174         2.59836        -1.43767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37068617     iterations=    14 aa    -0.185440E-02   -0.209026         1.34053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78563237     iterations=    19 aa      1.97078        -1.14688        0.243055    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59380524     iterations=    16 aa     0.858996         1.88811         1.76309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40121552     iterations=    11 aa     -1.93778       -0.977964        -1.67279    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31560730     iterations=    10 aa     -2.41649        0.980919       -0.969238    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31560730     iterations=     9 aa      1.18437        -2.45947         1.10687    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31560730     iterations=    11 aa     0.890620       -0.446441        -2.18796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51448776     iterations=    13 aa     0.649126         1.44607       -0.429550    
guidesymopt> BEST orientation guidesym value     -21.31560730     for aa      1.184371242        -2.459472672         1.106867504     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7004291     RMS=    0.7814490765E-02
guidesymcheck> mean and sd:         0.4083091799        0.3559961971 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5540098281        1.5540098281       -3.4376390646
      52        1.6601147818        1.6601147818       -2.7762412788
guidesymcheck> suggest replacing atom       52 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28864 E=     -120.3341430334 steps=   66 RMS= 0.67623E-02                               t=     1749.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28865 E=     -119.6162596607 steps=   49 RMS= 0.76147E-02                               t=     1749.4
guidesymcheck> mean and sd:         0.4072073488        0.3549161565 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6786350846        2.0911200467       -3.2913850049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28866 E=    -120.229481016936     steps=  112 RMS= 0.73693E-02 Markov E=    -120.700429093916     t=     1749.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28867 E=    -121.039766534648     steps=  108 RMS= 0.68745E-02 Markov E=    -120.700429093916     t=     1749.5
guidesymopt> initial guidesym value for identity orientation=    -20.21813193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69733211    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73978683     iterations=     9 aa    -0.421860        -2.45244       -0.823549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28337287     iterations=    20 aa     -1.77736        -1.25455         1.62325    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21590379     iterations=    11 aa     -2.27088       -0.746570       -0.375573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25304302     iterations=    14 aa     0.770893         1.23049         1.60588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69733211     iterations=     8 aa      1.03283         1.73141        0.356350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25930819     iterations=     7 aa     -1.23661         2.75791       -0.182739    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21590379     iterations=     9 aa      2.79989        -1.52100         1.22943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77431866     iterations=    21 aa      1.18963        0.223077         1.91633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29282546     iterations=    21 aa     -1.77914        0.238796         2.25887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16844382     iterations=     8 aa     0.354834         2.24881        0.232958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27279737     iterations=     9 aa     0.252697E-02    0.456616        -3.05127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78091222     iterations=     9 aa      1.53248        -1.62543       -0.110207    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21590379     iterations=     8 aa     -2.44351       -0.146803       -0.610199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43202577     iterations=    13 aa    -0.476677        -2.20589        -1.40459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44782352     iterations=     9 aa     0.943341         1.83302         1.74517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63653964     iterations=    10 aa    -0.828088         1.22545        -2.64898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69733211     iterations=     7 aa      2.14099       -0.471225E-01   -0.965669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18189664     iterations=    10 aa     0.253276         1.78527         1.50049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77431866     iterations=    18 aa     -2.32076       -0.387392E-01     1.00228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21058060     iterations=     8 aa      1.02904        -1.14624        -1.82740    
guidesymopt> BEST orientation guidesym value     -21.21590379     for aa      2.799890443        -1.521000866         1.229426191     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0397665     RMS=    0.6874496798E-02
guidesymcheck> mean and sd:         0.4029671414        0.3574159324 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.6134449287        1.6134449287       -2.9704473300
      62        1.7109958275        1.7109958275       -3.2797788016
guidesymcheck> suggest replacing atom       62 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28868 E=     -119.4613913518 steps=   41 RMS= 0.74602E-02                               t=     1749.5
guidesymcheck> suggest replacing atom       52 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28869 E=     -120.4286780504 steps=   44 RMS= 0.66835E-02                               t=     1749.6
guidesymcheck> mean and sd:         0.4015610049        0.3544398882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6815821209        1.9997456321       -3.5235349247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28870 E=    -121.058377325121     steps=   77 RMS= 0.50153E-02 Markov E=    -121.039766534648     t=     1749.6
guidesymopt> initial guidesym value for identity orientation=    -20.16127448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21131985    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59664655     iterations=    14 aa    -0.755929       -0.658537        0.191597    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93779961     iterations=    12 aa     0.209992        0.806146         1.06449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48270200     iterations=     9 aa      1.32806         2.37904        -1.25931    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93779961     iterations=     8 aa     0.870877       -0.713529        -2.67121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21715890     iterations=    14 aa    -0.396777E-01   -0.451090E-01    0.661161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17197045     iterations=    10 aa      2.62532       -0.774250        -1.31454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48270200     iterations=    13 aa    -0.755112        -1.05153        -2.75883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23880962     iterations=    13 aa      1.54449       -0.931464         1.58166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47556569     iterations=    12 aa     -2.34865       -0.651933         1.41388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48270200     iterations=    11 aa     0.906811       -0.132555        0.987994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37301152     iterations=    10 aa    -0.766294         1.29646        -1.34410    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93779961     iterations=    18 aa     0.882640       -0.671425E-01    -1.56143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44785349     iterations=    14 aa     0.751508        -2.68456         1.89805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12567692     iterations=     7 aa     0.170034         1.82047         1.61389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13868630     iterations=     8 aa      2.98979        0.750059       -0.456348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21131985     iterations=    22 aa    -0.173683       -0.112817       -0.631971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12567692     iterations=     7 aa      1.61300       -0.258213       -0.891632    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93779961     iterations=    11 aa    -0.611296        0.921222         2.60926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94827954     iterations=    14 aa      1.57274       -0.521400         2.38348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47556569     iterations=    19 aa    -0.246900         2.08218       -0.576279    
guidesymopt> BEST orientation guidesym value     -20.93779961     for aa     0.8708765942       -0.7135293872        -2.671211520     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0583773     RMS=    0.5015255614E-02
guidesymcheck> mean and sd:         0.4317949956        0.3807975788 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5860985123        1.5860985123       -3.1983148908
      59        1.6527917742        1.6527917742       -3.5218550424
guidesymcheck> suggest replacing atom       59 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28871 E=     -119.5608843727 steps=   43 RMS= 0.61541E-02                               t=     1749.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28872 E=     -120.0264929770 steps=   79 RMS= 0.73597E-02                               t=     1749.7
guidesymcheck> mean and sd:         0.4220766337        0.3465579075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7245395754        2.7341057341       -3.0698537740
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28873 E=    -120.026048938303     steps=   56 RMS= 0.69785E-02 Markov E=    -121.058377325121     t=     1749.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28874 E=    -121.055185258627     steps=   63 RMS= 0.61505E-02 Markov E=    -121.058377325121     t=     1749.8
guidesymopt> initial guidesym value for identity orientation=    -20.14847051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23573323    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14373096     iterations=    16 aa    -0.177305       -0.278539        -1.43588    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94907609     iterations=    11 aa     0.249580        0.787487        0.964730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38424138     iterations=    10 aa      1.23776        -1.40891       -0.875759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23573323     iterations=     6 aa      1.38620         2.58902        0.621414E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94907609     iterations=    10 aa     -1.64834        -1.67452        0.389678E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14373096     iterations=     8 aa     -1.71005         2.30101        0.202434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23573323     iterations=     9 aa    -0.139064       -0.155394       -0.692953E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62042516     iterations=     9 aa      2.23661       -0.671055E-01    0.678208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25318828     iterations=    11 aa     0.869268         1.43200       -0.842774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25318828     iterations=    11 aa    -0.818169         1.45082        0.782883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99393580     iterations=    10 aa    -0.240872        -1.51425         2.08052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56409621     iterations=    17 aa      2.18154       -0.968367        -1.33358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18471907     iterations=    12 aa      2.00262         1.18001       -0.679288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62042516     iterations=    19 aa      2.11573         1.31653         1.24135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18471907     iterations=    12 aa     -2.04847         1.64072         1.23441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46777636     iterations=    10 aa      1.21723       -0.926757E-01     1.64043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51105721     iterations=    16 aa     -2.19853        -1.44475         1.17601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35689743     iterations=     7 aa     0.125137        -1.96102        -2.18765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56409621     iterations=     7 aa     -1.32597         2.14694         1.50094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56409621     iterations=    15 aa     0.402851         2.10528        0.765619    
guidesymopt> BEST orientation guidesym value     -20.94907609     for aa     0.2495795333        0.7874872755        0.9647304525     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0551853     RMS=    0.6150462475E-02
guidesymcheck> mean and sd:         0.4314560245        0.3697074805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5998096635        1.5998096635       -3.5256452957
guidesymcheck> mean and sd:         0.4253340212        0.3484008693 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7272531081        2.7040547027       -3.4815148831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28875 E=    -118.898813441482     steps=  111 RMS= 0.77595E-02 Markov E=    -121.055185258627     t=     1749.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28876 E=    -119.386986302638     steps=  101 RMS= 0.73843E-02 Markov E=    -121.055185258627     t=     1749.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28877 E=    -120.500601151990     steps=   94 RMS= 0.79739E-02 Markov E=    -121.055185258627     t=     1750.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28878 E=    -119.673959992276     steps=  116 RMS= 0.57432E-02 Markov E=    -121.055185258627     t=     1750.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28879 E=    -121.005229207252     steps=   91 RMS= 0.60845E-02 Markov E=    -121.055185258627     t=     1750.1
guidesymopt> initial guidesym value for identity orientation=    -20.30978974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60094368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68442027     iterations=     8 aa     0.681946       -0.543056        0.837397E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66019862     iterations=     8 aa     0.742001E-01    0.889358        -1.42139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41474548     iterations=     9 aa     -3.00411         1.11812        0.852544E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43656858     iterations=    11 aa      1.11850        -1.16075         1.21047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34170980     iterations=     9 aa      2.41067        0.478938        -1.00331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41474548     iterations=    12 aa     -3.04779        0.999794        0.811448E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30803550     iterations=    15 aa    -0.985545       -0.123573        0.200109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63310785     iterations=    11 aa     -1.00755        0.226564        0.759227    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06235056     iterations=     8 aa     -2.28058       -0.652545       -0.498246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50752758     iterations=     9 aa      1.22422         1.58572         1.58592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67965932     iterations=    11 aa      1.32580         2.13131        -1.32828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60094368     iterations=    11 aa      2.11580        0.227417       -0.755903    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66019862     iterations=     6 aa     0.121402        -2.40911       -0.606034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17915233     iterations=     7 aa     0.624101        -1.24306       -0.828924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50752758     iterations=    10 aa      1.26908        -1.23557       -0.837994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45601820     iterations=    13 aa     0.976129         1.28807         1.58607    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67965932     iterations=    16 aa     -2.22596        0.322001        0.831909    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06235056     iterations=    13 aa    -0.130139        0.939430         1.73743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66019862     iterations=    11 aa      1.84532        -1.43880        0.235305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45601820     iterations=    10 aa     0.709512         1.59054         1.92433    
guidesymopt> BEST orientation guidesym value     -21.06235056     for aa     -2.280582517       -0.6525449150       -0.4982462478     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0052292     RMS=    0.6084464492E-02
guidesymcheck> mean and sd:         0.4347482540        0.3465812706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.7544640698        1.7544640698       -3.5614490512
guidesymcheck> mean and sd:         0.4319373621        0.3290120919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28880 E=    -119.603054823099     steps=  208 RMS= 0.79772E-02 Markov E=    -121.005229207252     t=     1750.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28881 E=    -120.960730745601     steps=  136 RMS= 0.76400E-02 Markov E=    -121.005229207252     t=     1750.3
guidesymopt> initial guidesym value for identity orientation=    -20.47701946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58599066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54425209     iterations=     9 aa     0.570608         1.31516         1.88607    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69885272     iterations=    10 aa      2.12819       -0.492252        0.518293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82170051     iterations=    10 aa     0.973681        0.139115         1.54182    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17721302     iterations=    11 aa      2.65620        -1.51301         1.34056    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17721302     iterations=    13 aa     -2.37750       -0.305049       -0.684700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51185629     iterations=    15 aa      1.70093        0.113172        0.370999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80305694     iterations=    13 aa      1.04277        -1.26672         2.58780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56941997     iterations=     7 aa     0.372803        -1.47594        0.359503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29634794     iterations=    10 aa      1.41581        0.591233         1.66214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84112626     iterations=     8 aa      2.48485       -0.174918        0.765286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28869619     iterations=    10 aa    -0.915187       -0.363434        0.804462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84623148     iterations=    13 aa      1.20770        0.599911         2.34373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54425209     iterations=     8 aa    -0.489590         2.43443        -1.66544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62591829     iterations=    15 aa      1.85080       -0.812420         1.58902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84112626     iterations=    23 aa    -0.446321        -2.46614       -0.798851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84112626     iterations=     7 aa     0.447215        -2.35571       -0.477759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84112626     iterations=    13 aa    -0.953236       -0.714305         2.83078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58599066     iterations=     9 aa     -3.23185        0.227015E-01    0.151399E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17721302     iterations=    17 aa     -1.89748         2.26172        -1.32429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58599066     iterations=     6 aa      1.75922        -2.54632       -0.122908    
guidesymopt> BEST orientation guidesym value     -21.17721302     for aa     -1.897478083         2.261718880        -1.324290165     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9607307     RMS=    0.7639998887E-02
guidesymcheck> mean and sd:         0.4367658886        0.3279483935 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4145105946        0.2909889056 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28882 E=    -121.059714100074     steps=   87 RMS= 0.56489E-02 Markov E=    -120.960730745601     t=     1750.4
guidesymopt> initial guidesym value for identity orientation=    -20.42561446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51759243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72438965     iterations=     7 aa     -1.37347         2.09933         1.55938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28072727     iterations=    12 aa     -1.26154        -2.02310       -0.461625    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10735569     iterations=    15 aa     -2.47158        0.728111        -1.03558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32849361     iterations=    14 aa     0.980118       -0.681801         2.01812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56324575     iterations=    18 aa      1.59351       -0.174780        0.723548E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10735569     iterations=    11 aa    -0.434618        0.962991         2.16932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29962122     iterations=     8 aa    -0.522562         1.81945         1.64106    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10735569     iterations=    13 aa     0.751454        0.412264       -0.607417    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10735569     iterations=    15 aa     0.252860        0.833255        0.846572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79614468     iterations=     8 aa     -1.94258        0.946127        0.435837    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10735569     iterations=    11 aa     0.269574        0.825275        0.807108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59116367     iterations=    12 aa      1.08897        -1.43496        0.860608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72438965     iterations=     9 aa      1.34809         1.50005        0.105415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29962122     iterations=     6 aa      1.76451       -0.248434        -1.33855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60915850     iterations=    11 aa      1.06084       -0.615997        -1.06948    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10735569     iterations=    12 aa     -2.28782       -0.612274       -0.567317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79614468     iterations=    11 aa     -2.19454        0.383087        0.750225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38625141     iterations=     6 aa    -0.321190         1.53260        -1.95545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60494538     iterations=     9 aa     0.171758         1.61500       -0.201796    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10735569     iterations=    12 aa     0.903431        0.117985        -1.30173    
guidesymopt> BEST orientation guidesym value     -21.10735569     for aa     -2.471583614        0.7281108411        -1.035584613     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0597141     RMS=    0.5648904150E-02
guidesymcheck> mean and sd:         0.4371457696        0.3118821997 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4398918444        0.3282798176 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6370557371        2.6880014206       -3.3135645110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28883 E=    -121.016129184879     steps=   59 RMS= 0.60090E-02 Markov E=    -121.059714100074     t=     1750.5
guidesymopt> initial guidesym value for identity orientation=    -20.33052864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80646811    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69240649     iterations=     9 aa      1.57701        -1.50532       -0.217703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69758044     iterations=    10 aa     -1.11460        -1.37817        -1.05445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13985416     iterations=    10 aa     -1.63478       -0.201524        0.845772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69758044     iterations=    25 aa     -2.17349       -0.334063        -1.99886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39681707     iterations=     9 aa    -0.147365       -0.243906        -1.67641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45026309     iterations=     7 aa    -0.664837        0.782311        0.328310    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80646811     iterations=    17 aa    -0.302559        0.963103         1.94958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04758110     iterations=     7 aa    -0.764678         2.41014        0.958162E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41986884     iterations=     6 aa    -0.698706E-01   -0.241778E-01     1.05300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78164990     iterations=    10 aa      1.21520        0.559858         2.30105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38987628     iterations=    12 aa     -1.26063         1.00653       -0.874956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64105111     iterations=    10 aa     -1.04097       -0.504474       -0.556919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69758044     iterations=     8 aa      2.02678        0.231140        -2.21800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48811398     iterations=    11 aa     -1.94520       -0.502233        0.217395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68772109     iterations=    13 aa      1.36383        -1.86669       -0.112140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69240649     iterations=    15 aa    -0.613125        0.772404       -0.603848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69758044     iterations=    15 aa    -0.364596         1.44835        0.355756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33387893     iterations=     8 aa     0.609083         1.62425        -2.09397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68772109     iterations=     9 aa      1.74066        -1.52152        0.113735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41986884     iterations=    12 aa    -0.680350E-01   -0.333843E-01     1.29895    
guidesymopt> BEST orientation guidesym value     -20.80646811     for aa     -2.303628984       -0.5704950542       -0.5874695169     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0161292     RMS=    0.6009018880E-02
guidesymcheck> mean and sd:         0.4499955579        0.2695531217 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4742736598        0.3229586908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7607379506        2.8481708182       -3.3832455677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28884 E=    -119.636903501984     steps=   80 RMS= 0.63922E-02 Markov E=    -121.016129184879     t=     1750.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28885 E=    -120.751886376114     steps=   70 RMS= 0.64031E-02 Markov E=    -121.016129184879     t=     1750.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28886 E=    -119.266303071081     steps=  220 RMS= 0.72594E-02 Markov E=    -121.016129184879     t=     1750.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28887 E=    -118.596281196781     steps=  124 RMS= 0.76689E-02 Markov E=    -121.016129184879     t=     1750.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28888 E=    -121.056329595283     steps=   60 RMS= 0.72072E-02 Markov E=    -121.016129184879     t=     1750.8
guidesymopt> initial guidesym value for identity orientation=    -20.42657355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07128599    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79826134     iterations=     8 aa    -0.448556        -1.09456        0.754309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79826134     iterations=    11 aa      2.16611       -0.587093        -1.24038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77556658     iterations=    18 aa     -1.00823       -0.640151         2.07855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15240865     iterations=     8 aa     -1.64113       -0.408418         1.06085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10114803     iterations=    12 aa     -1.60161        0.523686        -1.24228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46395627     iterations=    22 aa    -0.962590         1.10137        -2.36228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37601029     iterations=    10 aa    -0.528171       -0.875087         1.24693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79826134     iterations=    18 aa      1.86042        0.787200       -0.455658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70808889     iterations=     9 aa     -1.74597        0.510964         1.94226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55328099     iterations=    13 aa    -0.726244E-01   -0.285069E-01    0.876112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37601029     iterations=    11 aa     0.315951         2.45188         1.12964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22163167     iterations=     7 aa     0.831190         1.42882        0.447537    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77556658     iterations=     6 aa     0.677364         1.22338        -2.66128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28682459     iterations=     6 aa      1.91181       -0.410303E-01    0.239365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76421895     iterations=    18 aa     -1.79940        -2.12345        -1.23709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55328099     iterations=    14 aa      3.00288       -0.622602       -0.161970E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77556658     iterations=     9 aa    -0.655214        0.721758       -0.463270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46395627     iterations=     7 aa     -1.06538       -0.271855       -0.459568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92901301     iterations=    10 aa      1.22316        0.112933         1.79111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37473931     iterations=     9 aa      2.20069       -0.465941        0.952894    
guidesymopt> BEST orientation guidesym value     -21.07128599     for aa      1.445794318        -2.329865599         1.105755907     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0563296     RMS=    0.7207159926E-02
guidesymcheck> mean and sd:         0.4203145557        0.2872738512 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4284195425        0.3120158952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4853728386        1.8685144512       -3.6294581938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28889 E=    -119.380066133702     steps=  101 RMS= 0.68714E-02 Markov E=    -121.056329595283     t=     1750.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28890 E=    -120.704669454237     steps=   93 RMS= 0.72181E-02 Markov E=    -121.056329595283     t=     1751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28891 E=    -120.235080718618     steps=  127 RMS= 0.70142E-02 Markov E=    -121.056329595283     t=     1751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28892 E=    -120.542676871310     steps=   78 RMS= 0.57139E-02 Markov E=    -121.056329595283     t=     1751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28893 E=    -121.073919404507     steps=   74 RMS= 0.75287E-02 Markov E=    -121.056329595283     t=     1751.1
guidesymopt> initial guidesym value for identity orientation=    -20.37014529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03447018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76925490     iterations=    13 aa    -0.535503         2.14662       -0.451732    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79632017     iterations=    24 aa     0.705286E-01    -1.13952        -1.01518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49391934     iterations=    14 aa     -1.46294        -1.18922        -1.30628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86621516     iterations=    23 aa    -0.602963        0.608901       -0.284414E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53046248     iterations=     7 aa     -2.44202       -0.639390        0.920698    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03447018     iterations=    13 aa     0.406028        0.652973        0.471197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18646252     iterations=     8 aa    -0.450042         1.64941         1.07646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70758744     iterations=    20 aa      2.16262       -0.703627        -1.24700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18540039     iterations=     8 aa     -1.39741        0.318468        0.723809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12373558     iterations=    13 aa      1.28594       -0.742394       -0.879932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86621516     iterations=    22 aa    -0.881015        0.190199         1.05241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01208909     iterations=    11 aa    -0.312158         1.90468        -2.50292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79632017     iterations=    15 aa    -0.612629        -1.16943        -1.95934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22235410     iterations=     9 aa    -0.637479       -0.119261         1.32732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86621516     iterations=     9 aa     -2.36378        -1.80125        -1.34323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53046248     iterations=    13 aa    -0.901850E-02   -0.934629        -1.60898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76925490     iterations=    11 aa    -0.460592        -1.05878        -1.91638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70758744     iterations=    13 aa     0.996620        -2.90464        -1.79890    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03447018     iterations=    23 aa    -0.398786        0.893706         2.29954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23394501     iterations=    19 aa      1.52768        -1.26807       -0.607052    
guidesymopt> BEST orientation guidesym value     -21.03447018     for aa    -0.3987862625        0.8937064437         2.299541917     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0739194     RMS=    0.7528668137E-02
guidesymcheck> mean and sd:         0.4273411383        0.3375533163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.8132917956        1.8132917956       -3.6465845185
guidesymcheck> mean and sd:         0.4177760542        0.3075825841 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28894 E=    -120.840759135158     steps=  124 RMS= 0.73745E-02 Markov E=    -121.073919404507     t=     1751.2
guidesymopt> initial guidesym value for identity orientation=    -20.53992947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95214026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83909408     iterations=    16 aa     -2.04685        0.586338        0.857670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30232294     iterations=    20 aa     -1.36452        -1.43328        0.714405    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83909408     iterations=    15 aa      1.35830        0.220445         1.97530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18052900     iterations=    11 aa      1.08776         1.67608        -2.21046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40568351     iterations=     8 aa     -1.23484         1.09445         1.37057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33014009     iterations=     7 aa     0.854319        0.171839         2.86112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20454068     iterations=     8 aa      1.95531        -1.16606         1.45335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18052900     iterations=    13 aa     -1.60731       -0.445283         1.51500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77762326     iterations=    11 aa     0.769067        0.526887       -0.867808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20332575     iterations=    12 aa     -2.44850       -0.670709        0.515591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83909408     iterations=     8 aa     0.919318         2.07217        -1.21604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06417659     iterations=     9 aa    -0.287600        -1.29087       -0.685588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40568351     iterations=    11 aa     -2.25322       -0.970493E-01    -2.06318    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95214026     iterations=    17 aa     -2.47844        0.819777       -0.931046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07894787     iterations=     5 aa    -0.482241        -1.12274         2.23493    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95214026     iterations=    11 aa     0.667639        0.403644       -0.378292    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10791413     iterations=     7 aa      1.50265        -1.71167       -0.396099E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10791413     iterations=    11 aa    -0.984708       -0.101965         1.70235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06417659     iterations=     8 aa      1.75124        0.396294E-01     2.29520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06417659     iterations=    12 aa      1.40388       -0.549709         1.70021    
guidesymopt> BEST orientation guidesym value     -21.10791413     for aa    -0.9847082369       -0.1019651486         1.702348549     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8407591     RMS=    0.7374516396E-02
guidesymcheck> mean and sd:         0.3730602971        0.2648258182 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4561537388        1.4561537388       -3.9092688125
guidesymcheck> mean and sd:         0.3834145062        0.2755953851 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.2251419614        1.2745580361       -3.4713453781
      16        1.3003019342        1.7292023729       -3.3505667876
guidesymcheck> suggest replacing atom       16 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28895 E=     -120.9302312953 steps=  126 RMS= 0.67377E-02                               t=     1751.3
guidesymcheck> suggest replacing atom       56 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28896 E=     -119.8229088236 steps=   73 RMS= 0.55870E-02                               t=     1751.4
guidesymcheck> new minimum improves the energy from     -120.8407591     to     -120.9302313    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28897 E=    -120.636113388573     steps=  121 RMS= 0.44422E-02 Markov E=    -120.930231295350     t=     1751.5
guidesymopt> initial guidesym value for identity orientation=    -19.89839363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66293296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19290419     iterations=    11 aa    -0.137387         1.17382         2.03357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94781860     iterations=    13 aa    -0.865160        -1.15184       -0.196112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66992605     iterations=    10 aa     -2.28873        -1.73226        0.203588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05987095     iterations=    14 aa    -0.688345        -1.50980         2.28771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83876654     iterations=     8 aa     0.181168         1.82271         1.36660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06500536     iterations=    13 aa    -0.708494        -1.83810         2.02180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08205707     iterations=    11 aa     -1.14791         1.36428         1.52839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05376570     iterations=    12 aa      2.94600       -0.197591       -0.297591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89204343     iterations=     6 aa      2.19117         1.39151       -0.934556    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76597497     iterations=    16 aa     -2.05840        -1.99669        -1.36621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66293296     iterations=     8 aa     -2.42794       -0.434818       -0.534891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66293296     iterations=    11 aa    -0.239244        -2.48947        0.640013    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76597497     iterations=     7 aa     -1.01619       -0.245356         1.84129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22204457     iterations=     9 aa      1.19233        0.346420       -0.799349E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58847765     iterations=    17 aa    -0.480562         2.07292       -0.479741    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76597497     iterations=     7 aa      2.22301       -0.611481        0.518911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56508262     iterations=    21 aa      2.18422        0.802776E-02   -0.826981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66293296     iterations=    11 aa     -2.00874        -1.31618       -0.171743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08205707     iterations=    12 aa     0.783392         1.35196       -0.356340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58847765     iterations=     8 aa     0.892196       -0.593019        0.645651    
guidesymopt> BEST orientation guidesym value     -20.76597497     for aa     -1.016193571       -0.2453562187         1.841287875     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9302313     RMS=    0.4442205037E-02
guidesymcheck> mean and sd:         0.4002792715        0.2460278251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.3435887488        1.3435887488       -3.3052614221
guidesymcheck> mean and sd:         0.3929872006        0.2325653535 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.0925107569        2.4360995058       -3.3052614221
      62        1.2409642595        2.3322211069       -3.1115311055
guidesymcheck> suggest replacing atom       62 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28898 E=     -120.1855671906 steps=  102 RMS= 0.74162E-02                               t=     1751.6
guidesymcheck> suggest replacing atom       19 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28899 E=     -119.7223723949 steps=   50 RMS= 0.53629E-02                               t=     1751.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28900 E=    -120.076775114763     steps=  130 RMS= 0.68154E-02 Markov E=    -120.930231295350     t=     1751.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28901 E=    -119.835896869271     steps=   64 RMS= 0.58208E-02 Markov E=    -120.930231295350     t=     1751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28902 E=    -119.879041306349     steps=  156 RMS= 0.71294E-02 Markov E=    -120.930231295350     t=     1751.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28903 E=    -119.668216352807     steps=   92 RMS= 0.57635E-02 Markov E=    -120.930231295350     t=     1751.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28904 E=    -120.974156595756     steps=  104 RMS= 0.49899E-02 Markov E=    -120.930231295350     t=     1751.9
guidesymopt> initial guidesym value for identity orientation=    -19.91465882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23501297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57287492     iterations=    22 aa      1.21084         1.53407         3.12821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13223608     iterations=    17 aa     -1.43425        -1.10672        -1.00955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04586518     iterations=     9 aa     -2.36222       -0.127280        -1.57796    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80505811     iterations=     8 aa     0.302549         1.29021        0.965563    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81200235     iterations=     6 aa    -0.997316       -0.560632E-01     1.45115    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13223608     iterations=    19 aa    -0.523105         1.41632        0.941671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02422782     iterations=    13 aa      1.35979        0.556537        0.686063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58090709     iterations=     9 aa    -0.396347        -1.04777        0.919890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11064536     iterations=    14 aa     -1.18053         2.28687        0.233927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64509023     iterations=    15 aa     0.767334E-02    0.794516         1.47171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64509023     iterations=    12 aa     0.263564        0.692884        0.799735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64509023     iterations=     9 aa      2.82179        -1.42802         1.13342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57287492     iterations=    11 aa     -2.31351        -1.24021         1.55055    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81200235     iterations=     6 aa    -0.529357        -2.43677        -1.05567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64509023     iterations=    16 aa     -2.19286         1.88835        -1.08754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58090709     iterations=    22 aa    -0.523218       -0.967276        0.679911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04586518     iterations=    10 aa    -0.922224        -1.71887       -0.375231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64509023     iterations=    13 aa     0.416438        0.592183        0.323497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06815321     iterations=    19 aa    -0.221322         1.89099        -1.96833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64509023     iterations=    12 aa      1.87996        -2.19269         1.08470    
guidesymopt> BEST orientation guidesym value     -20.81200235     for aa    -0.9973161808       -0.5606317935E-01     1.451152433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9741566     RMS=    0.4989912023E-02
guidesymcheck> mean and sd:         0.4040096216        0.2534087744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.1957056203        1.1957056203       -3.4538468064
guidesymcheck> mean and sd:         0.4015948989        0.2564353710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.3241064109        1.4196431093       -3.8465727433
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28905 E=    -120.895312510492     steps=  104 RMS= 0.67353E-02 Markov E=    -120.974156595756     t=     1752.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28906 E=    -119.117603696569     steps=  171 RMS= 0.65871E-02 Markov E=    -120.974156595756     t=     1752.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28907 E=    -119.775094284704     steps=  100 RMS= 0.71654E-02 Markov E=    -120.974156595756     t=     1752.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28908 E=    -120.458086072653     steps=   94 RMS= 0.71394E-02 Markov E=    -120.974156595756     t=     1752.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28909 E=    -120.973327513449     steps=   94 RMS= 0.58847E-02 Markov E=    -120.974156595756     t=     1752.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28910 E=    -120.929923753210     steps=   76 RMS= 0.71433E-02 Markov E=    -120.973327513449     t=     1752.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28911 E=    -120.172741406695     steps=   76 RMS= 0.59161E-02 Markov E=    -120.973327513449     t=     1752.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28912 E=    -118.912791153211     steps=  110 RMS= 0.69569E-02 Markov E=    -120.973327513449     t=     1752.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28913 E=    -120.661560010196     steps=   77 RMS= 0.76876E-02 Markov E=    -120.973327513449     t=     1752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28914 E=    -119.386917135642     steps=   81 RMS= 0.77039E-02 Markov E=    -120.973327513449     t=     1752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28915 E=    -119.508529390872     steps=  137 RMS= 0.68273E-02 Markov E=    -120.973327513449     t=     1752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28916 E=    -120.626350982448     steps=   88 RMS= 0.56837E-02 Markov E=    -120.973327513449     t=     1752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28917 E=    -119.964054086415     steps=  112 RMS= 0.65832E-02 Markov E=    -120.973327513449     t=     1752.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28918 E=    -119.208226531158     steps=   99 RMS= 0.67708E-02 Markov E=    -120.973327513449     t=     1752.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28919 E=    -121.054366648837     steps=   77 RMS= 0.66123E-02 Markov E=    -120.973327513449     t=     1752.8
guidesymopt> initial guidesym value for identity orientation=    -19.69749048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47827418    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00442554     iterations=    13 aa    -0.124876         1.20483         2.11028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00442554     iterations=     9 aa     0.494297        0.892742         1.02467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96864033     iterations=     8 aa      1.77583         2.40641        0.314365    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60623758     iterations=    12 aa     0.791038        -2.11309       -0.564938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36248752     iterations=    12 aa     0.560794         1.92808        0.779140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93842537     iterations=     7 aa     0.610128       -0.296874         1.95611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36687725     iterations=    18 aa     -1.18741         3.00360        -1.10542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99523316     iterations=    14 aa     -1.67371        0.788574         2.06777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93842537     iterations=    16 aa    -0.345098       -0.514486        -1.35679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00442554     iterations=     7 aa     0.649783        0.747234        0.640855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47827418     iterations=    12 aa     -2.08778        -1.99601         1.67418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36687725     iterations=    13 aa     0.438160        -2.58465        0.799255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36687725     iterations=    12 aa    -0.468779        -2.46115        0.530350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47827418     iterations=    18 aa     0.749628         2.14210        -1.05442    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60623758     iterations=     8 aa    -0.414494        0.879846       -0.793680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83665154     iterations=     8 aa     -1.43490        0.250550       -0.431848E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60623758     iterations=     8 aa     -1.05978       -0.409994         1.95045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47827418     iterations=    10 aa     0.862917       -0.661533        0.628207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99523316     iterations=     9 aa     0.269972         1.40430        0.104710E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47827418     iterations=    19 aa     0.862137       -0.662352        0.626348    
guidesymopt> BEST orientation guidesym value     -20.60623758     for aa    -0.4144939002        0.8798461630       -0.7936798540     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0543666     RMS=    0.6612290206E-02
guidesymcheck> mean and sd:         0.4367692752        0.3199910174 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4012141370        0.2786843426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4277967330        2.4834742721       -2.6629557165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28920 E=    -119.464731252396     steps=  129 RMS= 0.78681E-02 Markov E=    -121.054366648837     t=     1752.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28921 E=    -121.079308584762     steps=  105 RMS= 0.74858E-02 Markov E=    -121.054366648837     t=     1753.0
guidesymopt> initial guidesym value for identity orientation=    -19.79725282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95810109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89334567     iterations=    15 aa     0.762945        -2.31500        0.238648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66856040     iterations=    14 aa     -1.44223        -2.50076        0.831397    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.06342394     iterations=     9 aa     0.947477        0.255032       -0.544530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67268409     iterations=    13 aa     -2.36896       -0.931449         1.50342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99711208     iterations=    17 aa    -0.434344         1.41332        0.803553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19097805     iterations=    11 aa     -1.10105       -0.555784       -0.450099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89334567     iterations=    15 aa     0.791088        -2.30694        0.249365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61012123     iterations=     9 aa     -1.06331       -0.189665         1.53884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06342394     iterations=    11 aa     -1.59231        -1.49220        0.221146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62710764     iterations=    12 aa    -0.185704         1.60406       -0.380543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06254509     iterations=    14 aa    -0.486486E-01     1.68547         2.15614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61012123     iterations=    10 aa    -0.335249        0.958272        -1.04357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93834904     iterations=    18 aa     0.237386         1.31628         2.04640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84257044     iterations=    10 aa     -1.33532       -0.814124         1.13778    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67268409     iterations=    24 aa      1.35760        0.381328         2.25625    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67268409     iterations=    22 aa    -0.847672E-01     2.12015       -0.627849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56530940     iterations=     6 aa     -2.03684       -0.709210        0.752842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77271427     iterations=     8 aa     -2.04824        0.840023        -1.47041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99711208     iterations=    10 aa     0.758053         1.24144       -0.584240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61012123     iterations=    12 aa    -0.871318        -2.39914        -1.27002    
guidesymopt> BEST orientation guidesym value     -20.67268409     for aa      1.357596483        0.3813284760         2.256250997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0793086     RMS=    0.7485849782E-02
guidesymcheck> mean and sd:         0.4366432779        0.3166136287 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4506492562        0.3419078161 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6542474787        2.0607231290       -2.8136018388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28922 E=    -118.875760686110     steps=  100 RMS= 0.77722E-02 Markov E=    -121.079308584762     t=     1753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28923 E=    -120.990613448538     steps=   61 RMS= 0.79571E-02 Markov E=    -121.079308584762     t=     1753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28924 E=    -121.079431858105     steps=   79 RMS= 0.64636E-02 Markov E=    -121.079308584762     t=     1753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28925 E=    -121.249783456588     steps=   70 RMS= 0.58629E-02 Markov E=    -121.079431858105     t=     1753.2
guidesymopt> initial guidesym value for identity orientation=    -19.72414038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67834613    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03930223     iterations=     9 aa     0.711145        0.634621        0.333019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01271708     iterations=    14 aa    -0.702320E-01    0.612415         1.03097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56234429     iterations=    16 aa      2.03313       -0.837190        0.321963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90749302     iterations=    12 aa     0.750446        -1.41499        -1.74835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80878941     iterations=     8 aa      2.40922         1.98514       -0.174589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80878941     iterations=     7 aa      3.19433       -0.268111       -0.145146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56234429     iterations=    21 aa     -1.05052       -0.956761E-01     1.40294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63995680     iterations=    10 aa      1.35818        -1.03110        0.876056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03930223     iterations=    11 aa      1.01479       -0.346173        -1.60636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81373670     iterations=    10 aa      1.89318        0.648465         1.37258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56234429     iterations=    20 aa      1.89171        -1.09460        0.171128    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67834613     iterations=    25 aa      1.14753         2.06999        -1.22886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22359795     iterations=    31 aa    -0.963458       -0.304788         2.60882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16125285     iterations=    20 aa      1.66015        -2.19237        -1.58547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03930223     iterations=    11 aa     -1.78092        -1.28238        0.852338E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90749302     iterations=    30 aa      1.33554       -0.248012       -0.283689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16032019     iterations=    14 aa     0.144357        0.805713         1.37419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98191663     iterations=    14 aa     0.708364         1.24328       -0.719097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80537932     iterations=     9 aa     0.739305         1.00773        0.316142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83947059     iterations=     9 aa    -0.315522       -0.128768         1.16608    
guidesymopt> BEST orientation guidesym value     -20.67834613     for aa      1.147534635         2.069989128        -1.228858331     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2497835     RMS=    0.5862884945E-02
guidesymcheck> mean and sd:         0.4440797467        0.3169582438 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.8625931874        1.8625931874       -2.8152913909
guidesymcheck> mean and sd:         0.4294821048        0.2821829241 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28926 E=    -119.897826808090     steps=  121 RMS= 0.77543E-02 Markov E=    -121.249783456588     t=     1753.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28927 E=    -120.459936572170     steps=  110 RMS= 0.43739E-02 Markov E=    -121.249783456588     t=     1753.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28928 E=    -120.292431677185     steps=  111 RMS= 0.73399E-02 Markov E=    -121.249783456588     t=     1753.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28929 E=    -121.249745937694     steps=   83 RMS= 0.62372E-02 Markov E=    -121.249783456588     t=     1753.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28930 E=    -120.553785535617     steps=   99 RMS= 0.74676E-02 Markov E=    -121.249745937694     t=     1753.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28931 E=    -120.928928254617     steps=   98 RMS= 0.78719E-02 Markov E=    -121.249745937694     t=     1753.6
guidesymopt> initial guidesym value for identity orientation=    -19.96927998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76325028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17046104     iterations=     8 aa      1.05841         1.81341         1.68861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09537647     iterations=    13 aa      1.89788        0.523539E-01    -2.05993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29886364     iterations=    11 aa      2.53556       -0.617967        -1.20817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30279626     iterations=    11 aa     0.460167E-01    0.841618        0.789784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09537647     iterations=    18 aa     0.414355         1.40454       -0.138526    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32828858     iterations=    15 aa      2.49321        0.563193         1.33889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16722130     iterations=    18 aa      2.14583        0.536261       -0.535508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30105411     iterations=    10 aa     0.324158        -2.28196         1.89815    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16722130     iterations=    19 aa    -0.708019         1.66132        -3.21990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08167491     iterations=    14 aa     -1.32617         2.85124       -0.424978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16722130     iterations=    27 aa      1.41057        -2.61349        -1.54625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39247347     iterations=     8 aa    -0.612611         1.24681         2.29321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13393069     iterations=     9 aa     0.306629        0.409702        -2.72986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42181463     iterations=    14 aa     -1.07567       -0.378933         2.42447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30279626     iterations=    15 aa      1.40500        -2.14920        0.968972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21583884     iterations=    12 aa      1.24092        0.631901        0.609288    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76325028     iterations=    32 aa    -0.239280        -1.11708        -1.61695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15323255     iterations=    12 aa     -1.70851         2.50775       -0.918120E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16722130     iterations=    21 aa    -0.677495       -0.710422        0.171377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27357467     iterations=     8 aa    -0.725604       -0.413226         1.69734    
guidesymopt> BEST orientation guidesym value     -20.76325028     for aa      1.207872056        0.3848213775         2.142575275     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9289283     RMS=    0.7871941056E-02
guidesymcheck> mean and sd:         0.4528916316        0.3134432568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6634001115        1.6634001115       -3.7920180658
guidesymcheck> mean and sd:         0.4536971899        0.3339510505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.1678019899        2.3517215930       -2.6776727075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28932 E=    -120.419919013926     steps=   65 RMS= 0.74293E-02 Markov E=    -120.928928254617     t=     1753.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28933 E=    -121.096620744873     steps=   73 RMS= 0.44624E-02 Markov E=    -120.928928254617     t=     1753.7
guidesymopt> initial guidesym value for identity orientation=    -19.97869561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80508283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47870401     iterations=    17 aa     -1.12945       -0.293043         2.19559    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80508283     iterations=    15 aa      1.02394       -0.272370         1.14372    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80508283     iterations=    12 aa    -0.686789        -1.08271        -2.23661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05258663     iterations=    10 aa    -0.853856       -0.627354       -0.312762E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80508283     iterations=    14 aa      1.06254       -0.187559         1.29724    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80508283     iterations=    13 aa    -0.267030         2.20212       -0.643616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05258663     iterations=    26 aa      2.20274       -0.417483       -0.962342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23847506     iterations=    12 aa      1.66523         2.40405        0.831966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00281966     iterations=     8 aa      1.65997        0.820931        0.916988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19990912     iterations=    13 aa    -0.883560E-01   -0.593720        0.472525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47870401     iterations=    16 aa      2.02807        -1.02591        0.521782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21481746     iterations=    11 aa    -0.812161       -0.543564       -0.625242    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80508283     iterations=    14 aa      2.32213         1.61116        -1.53239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40115777     iterations=     9 aa      1.02443        0.367947       -0.712657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40115777     iterations=    10 aa     0.171730         1.12882         1.22173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40115777     iterations=    17 aa     0.285331        -2.27941         1.10249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91434086     iterations=     7 aa     -2.28749       -0.638134        -1.97006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19990912     iterations=    11 aa      2.81242       -0.944290       -0.906695    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39182450     iterations=    24 aa    -0.831783        -2.48099       -0.763592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05037436     iterations=     9 aa     0.274412        0.159725        0.493765    
guidesymopt> BEST orientation guidesym value     -20.80508283     for aa      1.196168027        0.3931057216         2.162099323     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0966207     RMS=    0.4462371022E-02
guidesymcheck> mean and sd:         0.4587450944        0.3209153303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5733314801        1.5733314801       -3.7495369348
guidesymcheck> mean and sd:         0.4669038303        0.3561636060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9272236489        1.9535872355       -3.3551658501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28934 E=    -121.057262098424     steps=   78 RMS= 0.72086E-02 Markov E=    -121.096620744873     t=     1753.8
guidesymopt> initial guidesym value for identity orientation=    -19.93615355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53804729    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47387991     iterations=    15 aa      1.13747       -0.329561E-01    -1.36678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15410058     iterations=    10 aa     0.878712        0.641253        -2.44538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53113388     iterations=    11 aa    -0.507954        0.767090       -0.176594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53113388     iterations=     9 aa     0.526485E-01    0.999352        -1.35309    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21991645     iterations=     8 aa     0.652706         2.42397        0.259662    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82166469     iterations=    11 aa    -0.650042        -1.09925        -2.21155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02815627     iterations=    13 aa      1.96249        0.485520         2.07895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11291573     iterations=    19 aa     -1.26793         1.01122       -0.588442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24249588     iterations=     9 aa    -0.811466       -0.708804        0.139585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11291573     iterations=     7 aa      1.46428        0.881584         1.29343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11291573     iterations=    10 aa    -0.446697         1.78602        -1.54908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00911248     iterations=    17 aa      1.46013        -2.99516        0.615790E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10262005     iterations=     7 aa     0.537363        -1.38288        -2.62654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91794989     iterations=     8 aa     -2.12563         1.26299       -0.387412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30223497     iterations=     8 aa    -0.373200        0.862971         1.66874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24249588     iterations=    10 aa     -1.17598        0.210955        -1.46049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47387991     iterations=    25 aa     0.565991        0.886903        0.496121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32683011     iterations=     8 aa     0.614418E-01    -1.27658         1.26333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15410058     iterations=    13 aa     -1.19297        -2.19266       -0.825043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32683011     iterations=    11 aa     -1.41288        0.562617        -2.17179    
guidesymopt> BEST orientation guidesym value     -20.82166469     for aa    -0.6500422590        -1.099254047        -2.211553535     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0572621     RMS=    0.7208569873E-02
guidesymcheck> mean and sd:         0.4416569120        0.3264599189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.8247256657        1.8247256657       -3.7654273796
guidesymcheck> mean and sd:         0.4552209666        0.3606689254 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9964309435        2.0142476011       -3.4623755043
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28935 E=    -120.561256435363     steps=   88 RMS= 0.55649E-02 Markov E=    -121.057262098424     t=     1753.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28936 E=    -120.581818892359     steps=   79 RMS= 0.57455E-02 Markov E=    -121.057262098424     t=     1753.9
guidesymopt> initial guidesym value for identity orientation=    -20.01237347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58269658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37802843     iterations=    12 aa     0.581810        0.652745        0.757639E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12756909     iterations=     9 aa     -1.61383         1.03557       -0.924072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09662758     iterations=     9 aa     0.802359        -2.07918        -1.23587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12454819     iterations=    18 aa    -0.836238        -2.05746         1.76920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14053868     iterations=     8 aa     -2.23742         1.76901        0.991372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47981999     iterations=     8 aa     0.895387        -1.14021         2.21269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09662758     iterations=    10 aa    -0.493138         1.26349        -1.74633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52219584     iterations=    13 aa     0.463081        -2.06982       -0.671989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45916582     iterations=    14 aa      1.62753        -2.15322        -1.45737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10596609     iterations=     7 aa      2.79943       -0.878023        0.213548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36958931     iterations=     6 aa     0.436794        0.771944        -2.06484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14053868     iterations=     9 aa    -0.490851       -0.484983       -0.588440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16800577     iterations=    12 aa     0.104807        0.238715         1.58714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10552827     iterations=    13 aa      1.33741        0.396205        0.793551E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14053868     iterations=    10 aa     0.671372       -0.617112         2.49395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37802843     iterations=    17 aa    -0.367107        0.994474         2.00649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09662758     iterations=     9 aa     -1.16752       -0.829372E-02    0.355883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06489165     iterations=    17 aa    -0.158420       -0.111285        0.165443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03474139     iterations=     8 aa      1.86621        0.710531         1.50650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15391701     iterations=     7 aa      1.15874        -2.05901         1.74694    
guidesymopt> BEST orientation guidesym value     -20.58269658     for aa      2.273141847        0.1037709360        0.7546038956     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5818189     RMS=    0.5745486873E-02
guidesymcheck> mean and sd:         0.4511233206        0.2762928539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3994028459        1.3994028459       -3.1307894050
guidesymcheck> mean and sd:         0.4562351428        0.2904823857 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28937 E=    -119.360265836110     steps=  144 RMS= 0.77698E-02 Markov E=    -120.581818892359     t=     1754.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28938 E=    -118.790198558086     steps=  111 RMS= 0.64736E-02 Markov E=    -120.581818892359     t=     1754.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28939 E=    -119.209746719250     steps=  182 RMS= 0.76257E-02 Markov E=    -120.581818892359     t=     1754.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28940 E=    -120.002284822989     steps=   78 RMS= 0.74845E-02 Markov E=    -120.581818892359     t=     1754.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28941 E=    -120.250178299136     steps=   84 RMS= 0.78865E-02 Markov E=    -120.581818892359     t=     1754.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28942 E=    -119.442576643080     steps=  116 RMS= 0.66640E-02 Markov E=    -120.581818892359     t=     1754.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28943 E=    -120.400694156343     steps=   95 RMS= 0.76556E-02 Markov E=    -120.581818892359     t=     1754.4
guidesymopt> initial guidesym value for identity orientation=    -19.96261451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58827260    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66209446     iterations=    10 aa    -0.627933        -1.10755        -2.11170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00897026     iterations=     8 aa     -2.21396         1.94886        0.102156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58827260     iterations=     8 aa    -0.670411        0.642654       -0.335656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11029713     iterations=    11 aa     -1.87658         1.21393        -1.60925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18317903     iterations=    18 aa    -0.396403         2.53035        -2.12449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82725293     iterations=     6 aa     0.578508        0.950083         1.63528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58827260     iterations=     7 aa      1.53544        -1.61617       -0.250536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18317903     iterations=    17 aa      1.39473       -0.500319        -1.06256    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66209446     iterations=    29 aa     -1.89112        -2.23821         1.60067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18317903     iterations=    10 aa     -1.37725        -1.12772        0.561245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26760173     iterations=     8 aa     -2.07957         1.40220        -1.43427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58827260     iterations=     7 aa    -0.118322         1.03746        -1.60823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35883637     iterations=     7 aa     -1.63821        0.300304         2.04262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46994153     iterations=     8 aa      1.46670         1.46271        0.185953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47858656     iterations=    12 aa     -1.72679        -1.64430        0.525560E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66209446     iterations=    13 aa     -2.34603       -0.943190         1.35412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58827260     iterations=    10 aa     0.858992        -2.13399       -0.651232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58827260     iterations=    10 aa     0.583311         1.17370        -2.61281    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66209446     iterations=    19 aa     -1.71150         1.28396        0.308519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12929202     iterations=    12 aa      1.01642        -2.46756       -0.511752    
guidesymopt> BEST orientation guidesym value     -20.66209446     for aa    -0.6279326915        -1.107547033        -2.111701166     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4006942     RMS=    0.7655609864E-02
guidesymcheck> mean and sd:         0.4512651294        0.3328053651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6808519712        1.6808519712       -3.3544192682
guidesymcheck> mean and sd:         0.4663200750        0.3497910721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5999855794        1.6601493354       -3.8589062584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28944 E=    -120.285906390310     steps=  100 RMS= 0.56845E-02 Markov E=    -120.400694156343     t=     1754.5
guidesymopt> initial guidesym value for identity orientation=    -20.12411480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64786979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84157828     iterations=    10 aa     -1.05815         2.17887         1.40836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01246738     iterations=     6 aa     -1.39822        -1.01590       -0.482214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32619295     iterations=    11 aa     -1.96830        -1.05440        -1.76536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56623186     iterations=    12 aa     0.285329        0.717358        0.906653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45389292     iterations=    16 aa      1.04658        -1.53186        0.862196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26632796     iterations=     7 aa     -1.84773       -0.101799         1.97474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45389292     iterations=    17 aa      1.53250        -1.22871         1.25831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21645834     iterations=    10 aa      1.22393        -1.16656        -1.72553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99617136     iterations=     8 aa     0.525039        0.300276        -1.92650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41871375     iterations=     9 aa    -0.864855        0.117639         1.45515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15854666     iterations=     8 aa    -0.479804E-01    -2.16138        -2.38346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63762450     iterations=    10 aa    -0.877314        0.181316        0.578523    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84157828     iterations=     8 aa    -0.559062       -0.963090        0.472899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64786979     iterations=    16 aa     0.785483        0.528206       -0.453930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64786979     iterations=    16 aa      1.06753       -0.763160E-01    -1.66658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71667522     iterations=    16 aa      2.05700       -0.548624        0.610172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68553977     iterations=     7 aa    -0.969122        -1.84957        0.498034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19549953     iterations=    11 aa     -1.21323        -1.60807         1.51304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32619295     iterations=     9 aa    -0.268847        -1.79388       -0.581504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79718794     iterations=    14 aa      1.36492         2.14328        -1.33553    
guidesymopt> BEST orientation guidesym value     -20.84157828     for aa     -1.058146410         2.178869530         1.408357428     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2859064     RMS=    0.5684484418E-02
guidesymcheck> mean and sd:         0.4341264203        0.3112598335 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4467033322        0.3327366675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6173388180        1.6601945318       -3.0408682504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28945 E=    -120.322053425956     steps=   70 RMS= 0.63386E-02 Markov E=    -120.285906390310     t=     1754.6
guidesymopt> initial guidesym value for identity orientation=    -19.91206839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75826300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31733176     iterations=    13 aa     -1.18663        -1.48714       -0.970127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98272394     iterations=     9 aa    -0.150681E-01   -0.107982        -2.56919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15064703     iterations=    10 aa     0.990180         1.64401       -0.474295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09973758     iterations=    10 aa     0.716971        -1.35891         1.23629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55899004     iterations=    18 aa     0.662413        -1.29203         2.10252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00066432     iterations=     9 aa      1.26886        -1.23413        -1.19330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04168341     iterations=    14 aa    -0.998812        0.878387       -0.924702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87254161     iterations=     8 aa    -0.158223        0.643473        0.483678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92859177     iterations=     9 aa     0.602320E-02    -2.87421       -0.250693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92859177     iterations=     7 aa    -0.400105       -0.186020         2.79101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16252975     iterations=     8 aa     0.667207        -1.10095        0.753373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58743389     iterations=    10 aa     -1.98003       -0.787109       -0.444624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55899004     iterations=    15 aa      2.11410        -1.26696        -1.56424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04168341     iterations=     8 aa    -0.992419        0.888483       -0.939686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98272394     iterations=    13 aa    -0.133205E-01   -0.107409        -2.53870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55899004     iterations=    12 aa     -1.18559       -0.269210        -1.06219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19234222     iterations=    18 aa      2.37962        0.775957       -0.689950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06721037     iterations=    13 aa     -1.52555       -0.837941        -1.50469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55899004     iterations=    10 aa     0.294507        -1.29694         1.69065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47730741     iterations=    14 aa     0.542280         1.13838        -2.46977    
guidesymopt> BEST orientation guidesym value     -20.75826300     for aa     0.5234938690       -0.8679208919       -0.3218002782     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3220534     RMS=    0.6338607571E-02
guidesymcheck> mean and sd:         0.4702423133        0.3670435319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6153980300        1.6153980300       -3.4285435072
guidesymcheck> mean and sd:         0.4469244423        0.3079878759 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28946 E=    -119.417522723204     steps=  109 RMS= 0.79780E-02 Markov E=    -120.322053425956     t=     1754.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28947 E=    -120.237803993671     steps=   81 RMS= 0.57661E-02 Markov E=    -120.322053425956     t=     1754.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28948 E=    -119.429996974307     steps=   97 RMS= 0.72907E-02 Markov E=    -120.322053425956     t=     1754.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28949 E=    -120.338428095186     steps=   58 RMS= 0.53797E-02 Markov E=    -120.322053425956     t=     1754.8
guidesymopt> initial guidesym value for identity orientation=    -20.16815617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84342469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69377575     iterations=    16 aa    -0.494129        -2.12574        0.694889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49154902     iterations=    13 aa    -0.143301        -1.21889         1.14934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07284484     iterations=    15 aa     -1.78158        -1.00383         1.06902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65890569     iterations=    14 aa      1.92554        -1.08583        0.163191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65890569     iterations=    12 aa     -1.00234       -0.681861         2.28214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92474294     iterations=     6 aa     0.459077        0.597967        -1.44220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32096385     iterations=    23 aa     0.241265       -0.123994        0.580578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38783748     iterations=    13 aa     -1.60973         1.61354         1.61083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41616772     iterations=    12 aa     0.352743E-01     1.08269        -1.05500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92474294     iterations=     7 aa     0.703994        -2.35934        0.167486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38783748     iterations=     9 aa    -0.569420        -1.13893        0.433819E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69377575     iterations=    10 aa     -2.24661        0.846155        -1.23266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32096385     iterations=    25 aa     0.303467        0.238653         2.84276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49154902     iterations=    16 aa    -0.745892         2.16443         1.32305    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84342469     iterations=     9 aa     -1.30862         1.69079       -0.671767E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38783748     iterations=    14 aa    -0.769125        -1.02049       -0.270345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12043667     iterations=    13 aa     0.384207        -1.91301        -2.21758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27748884     iterations=    10 aa    -0.702569       -0.394483        -1.04998    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84342469     iterations=    11 aa    -0.935112         1.93988       -0.311678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07284484     iterations=     8 aa    -0.884355         1.85442        -1.09782    
guidesymopt> BEST orientation guidesym value     -20.84342469     for aa     0.4126644750       -0.9309433489       -0.5456949320     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3384281     RMS=    0.5379690594E-02
guidesymcheck> mean and sd:         0.4679150225        0.3278334500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4801618327        1.4801618327       -3.3947404051
guidesymcheck> mean and sd:         0.4504764820        0.2830088119 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28950 E=    -119.997436131589     steps=  118 RMS= 0.61268E-02 Markov E=    -120.338428095186     t=     1754.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28951 E=    -118.816575653841     steps=  103 RMS= 0.79910E-02 Markov E=    -120.338428095186     t=     1755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28952 E=    -119.235437160984     steps=   90 RMS= 0.63884E-02 Markov E=    -120.338428095186     t=     1755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28953 E=    -119.376808014866     steps=  177 RMS= 0.73830E-02 Markov E=    -120.338428095186     t=     1755.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28954 E=    -120.338701987965     steps=   52 RMS= 0.43853E-02 Markov E=    -120.338428095186     t=     1755.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28955 E=    -119.258465974919     steps=   92 RMS= 0.67432E-02 Markov E=    -120.338701987965     t=     1755.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28956 E=    -118.269789024935     steps=  168 RMS= 0.66808E-02 Markov E=    -120.338701987965     t=     1755.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28957 E=    -119.249710067920     steps=  100 RMS= 0.70781E-02 Markov E=    -120.338701987965     t=     1755.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28958 E=    -119.310897142701     steps=  138 RMS= 0.77755E-02 Markov E=    -120.338701987965     t=     1755.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28959 E=    -119.906515385217     steps=  117 RMS= 0.57285E-02 Markov E=    -120.338701987965     t=     1755.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28960 E=    -119.830134365730     steps=   79 RMS= 0.66487E-02 Markov E=    -120.338701987965     t=     1755.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28961 E=    -120.544535106119     steps=  113 RMS= 0.77927E-02 Markov E=    -120.338701987965     t=     1755.6
guidesymopt> initial guidesym value for identity orientation=    -20.43088203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00028512    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49353749     iterations=    11 aa    -0.499200       -0.606757        -2.24846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71659290     iterations=    23 aa      2.19263       -0.647443        0.214387    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04637507     iterations=    12 aa     0.115144        -1.09457        -1.08877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71659290     iterations=    13 aa      2.33814        0.101263        0.550593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22673234     iterations=    11 aa     -1.07191       -0.893040        0.930132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37856544     iterations=    13 aa    -0.338432       -0.257924       -0.478897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71659290     iterations=    11 aa     0.725182        -2.29892       -0.776988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52029467     iterations=    13 aa     -1.43600        -2.14489        -1.49487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55893357     iterations=     8 aa     0.938501         1.96933        0.264636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40862363     iterations=     9 aa      1.42584       -0.672136         1.82177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32678160     iterations=     8 aa      1.45126        0.307844         1.07412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36936527     iterations=     8 aa    -0.950694        0.915210         1.17553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00028512     iterations=     8 aa     0.490278        0.823886        0.513801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32678160     iterations=     8 aa      1.44844        0.380990         1.15153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00028512     iterations=     7 aa      1.04440       -0.313220E-01    -1.44219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03753122     iterations=    10 aa     -2.48438        -1.11367        -1.02668    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04637507     iterations=    11 aa     0.442078       -0.954940       -0.496389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40862363     iterations=    16 aa     -1.08149       -0.990150        -1.43797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00028512     iterations=    12 aa     0.405825        0.880182        0.706764    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04637507     iterations=     7 aa     -1.58026         1.39205        0.170118    
guidesymopt> BEST orientation guidesym value     -21.04637507     for aa     0.4420780529       -0.9549396704       -0.4963891944     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5445351     RMS=    0.7792703599E-02
guidesymcheck> mean and sd:         0.4184369276        0.2995699367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4668110074        0.3770553881 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28962 E=    -120.797121201071     steps=  101 RMS= 0.74454E-02 Markov E=    -120.544535106119     t=     1755.7
guidesymopt> initial guidesym value for identity orientation=    -20.54770955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15460358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33171514     iterations=     5 aa      1.75678        0.710591        -2.06235    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15460358     iterations=     9 aa     -1.30361        -1.84440        0.176700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14467906     iterations=     7 aa    -0.890455        -1.09407        -2.45624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36566466     iterations=    17 aa    -0.408516        -1.73254         2.33739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36566466     iterations=     9 aa     0.996677        -1.81882        -1.28839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40428939     iterations=     6 aa      2.56431       -0.845488         1.63443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71894291     iterations=    10 aa      2.31743        -1.26574        -1.38579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46618212     iterations=    12 aa      1.52215       -0.158756       -0.169650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14467906     iterations=    14 aa    -0.892194        -1.09365        -2.45809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36045772     iterations=     8 aa     0.426156         1.30283        0.543329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14467906     iterations=    14 aa     0.658956         2.25381        -1.11282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26119555     iterations=     7 aa     0.327022        -1.09894         2.84288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19852732     iterations=    14 aa     -1.80685        0.108415         1.63612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82613450     iterations=    10 aa     -1.03853       -0.368241         1.93955    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15460358     iterations=     8 aa      1.02507       -0.590878        -2.40228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82613450     iterations=    13 aa     -1.01140       -0.682459         2.38201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71894291     iterations=    12 aa     0.962719       -0.987689         2.56892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57608528     iterations=    10 aa    -0.398108         2.49760       -0.262936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57608528     iterations=    10 aa      1.71912         2.16785       -0.827230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32103532     iterations=    10 aa      2.13717       -0.526955         1.57989    
guidesymopt> BEST orientation guidesym value     -21.15460358     for aa     -2.361748752       -0.1737814038       -0.7412658975     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7971212     RMS=    0.7445351951E-02
guidesymcheck> mean and sd:         0.4122682320        0.3214452243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.4160461901        1.4160461901       -3.1605736221
guidesymcheck> mean and sd:         0.3887984268        0.3020701945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4507058877        2.4718824318       -3.4333512125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28963 E=    -120.798343595162     steps=   78 RMS= 0.68037E-02 Markov E=    -120.797121201071     t=     1755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28964 E=    -120.332556034225     steps=   67 RMS= 0.59572E-02 Markov E=    -120.798343595162     t=     1755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28965 E=    -120.799239953594     steps=   62 RMS= 0.43439E-02 Markov E=    -120.798343595162     t=     1755.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28966 E=    -120.197888910902     steps=   79 RMS= 0.71061E-02 Markov E=    -120.799239953594     t=     1755.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28967 E=    -120.794668926641     steps=   98 RMS= 0.65147E-02 Markov E=    -120.799239953594     t=     1756.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28968 E=    -120.043353167166     steps=   92 RMS= 0.77432E-02 Markov E=    -120.794668926641     t=     1756.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28969 E=    -119.108344873114     steps=  117 RMS= 0.70974E-02 Markov E=    -120.794668926641     t=     1756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28970 E=    -120.665612943635     steps=  132 RMS= 0.55574E-02 Markov E=    -120.794668926641     t=     1756.2
guidesymopt> initial guidesym value for identity orientation=    -20.65241401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38392640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60512079     iterations=    19 aa     -1.11956        0.534987       -0.223127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79345705     iterations=    11 aa     -1.24484         2.17920         1.37952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72843121     iterations=     8 aa     0.756967         1.46750       -0.206050    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.53235704     iterations=     7 aa    -0.280614         2.18300       -0.696537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63579932     iterations=    15 aa    -0.790457        -1.82172         1.76059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63579932     iterations=    20 aa    -0.122407        -2.27475         2.15702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54217235     iterations=    10 aa      1.81140        0.271735        -2.58658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48464740     iterations=    11 aa    -0.673597         2.64506       -0.843782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89771675     iterations=    10 aa    -0.973713        0.121240E-01     1.35186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89771675     iterations=    17 aa    -0.792693E-01    0.975202        -1.38810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79345705     iterations=    15 aa     0.489749         2.11379        0.640321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.38392640     iterations=    11 aa     0.853258        0.271042       -0.864123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60512079     iterations=     7 aa    -0.938127        0.858049       -0.733559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56906303     iterations=     5 aa     0.231974        0.385033E-01   -0.874780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.38392640     iterations=     9 aa    -0.471740        -2.30818        0.614000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78446931     iterations=    13 aa     0.665166         1.04254        -2.01298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30415565     iterations=    10 aa     0.293264         1.70250        -1.11336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44138817     iterations=     8 aa     -1.99107        0.814110       -0.973299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72843121     iterations=    19 aa    -0.460581        -1.42180        0.448967E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89771675     iterations=    12 aa     0.442229         1.05655        -2.24720    
guidesymopt> BEST orientation guidesym value     -21.53235704     for aa    -0.2806136846         2.183001152       -0.6965369925     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6656129     RMS=    0.5557443121E-02
guidesymcheck> mean and sd:         0.3510146737        0.2804473886 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3278531081        1.3278531081       -2.8958737564
guidesymcheck> mean and sd:         0.3632241716        0.3079388803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4263018591        2.7541549672       -2.8958737564
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28971 E=    -118.995516782889     steps=  149 RMS= 0.74768E-02 Markov E=    -120.665612943635     t=     1756.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28972 E=    -119.911540278074     steps=   73 RMS= 0.76521E-02 Markov E=    -120.665612943635     t=     1756.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28973 E=    -119.887460849829     steps=   78 RMS= 0.74680E-02 Markov E=    -120.665612943635     t=     1756.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28974 E=    -119.832629751719     steps=  114 RMS= 0.59211E-02 Markov E=    -120.665612943635     t=     1756.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28975 E=    -118.491194254928     steps=  143 RMS= 0.68868E-02 Markov E=    -120.665612943635     t=     1756.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28976 E=    -120.665418413388     steps=  107 RMS= 0.61785E-02 Markov E=    -120.665612943635     t=     1756.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28977 E=    -120.665476057774     steps=   51 RMS= 0.61565E-02 Markov E=    -120.665418413388     t=     1756.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28978 E=    -119.043573532664     steps=  113 RMS= 0.79993E-02 Markov E=    -120.665476057774     t=     1756.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28979 E=    -119.806694470414     steps=  112 RMS= 0.67169E-02 Markov E=    -120.665476057774     t=     1756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28980 E=    -119.201194114783     steps=   93 RMS= 0.73116E-02 Markov E=    -120.665476057774     t=     1756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28981 E=    -119.690565996709     steps=  141 RMS= 0.78349E-02 Markov E=    -120.665476057774     t=     1756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28982 E=    -119.353718109537     steps=  114 RMS= 0.66070E-02 Markov E=    -120.665476057774     t=     1756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28983 E=    -120.061857081002     steps=  103 RMS= 0.77460E-02 Markov E=    -120.665476057774     t=     1757.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28984 E=    -120.121440424896     steps=  134 RMS= 0.58647E-02 Markov E=    -120.665476057774     t=     1757.1
guidesymopt> initial guidesym value for identity orientation=    -20.46944916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55581605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41989882     iterations=    12 aa     0.803374        0.945394        0.596968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27316440     iterations=    13 aa     -1.24431       -0.186635        0.423272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22229764     iterations=     8 aa     -1.83677        -1.85366        0.752041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22083346     iterations=     8 aa      1.18142        -2.57266       -0.227417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20905088     iterations=     7 aa     -1.67607        -2.17460       -0.829255    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01381772     iterations=    12 aa      2.35246        -1.86944         1.27967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04771051     iterations=    16 aa      2.14018         1.57517        0.123921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57979391     iterations=    10 aa      1.39561         1.56260        0.306479E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20245401     iterations=     9 aa    -0.965110         1.71420        0.795190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46271402     iterations=    19 aa      1.47250       -0.617488       -0.489300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67309359     iterations=     7 aa     0.360691        -2.37983       -0.753378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67309359     iterations=    17 aa    -0.808606        0.324986        0.538285    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01381772     iterations=    17 aa     0.750930        -2.49560         1.01220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27316440     iterations=    10 aa      1.81032        0.714198        0.635563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49718183     iterations=    19 aa     0.498316         2.32391        0.363151    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01381772     iterations=    10 aa      2.03450        -2.07910         1.25370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22083346     iterations=    10 aa     0.287238E-01    0.401986        -1.95183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62439378     iterations=    12 aa     0.280792        -1.20252         1.42054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27316440     iterations=    26 aa    -0.133546         2.69388         1.91969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51199173     iterations=    12 aa      2.24268       -0.894685        -1.02972    
guidesymopt> BEST orientation guidesym value     -21.01381772     for aa     0.7509299077        -2.495604494         1.012197776     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1214404     RMS=    0.5864704231E-02
guidesymcheck> mean and sd:         0.4397932182        0.4010775182 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.0410457819        2.0410457819       -2.8991250248
      51        2.0988309646        2.0988309646       -3.1119197377
guidesymcheck> suggest replacing atom       51 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28985 E=     -119.8188227164 steps=   97 RMS= 0.64592E-02                               t=     1757.2
guidesymcheck> suggest replacing atom       47 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28986 E=     -120.0054911474 steps=   49 RMS= 0.72071E-02                               t=     1757.2
guidesymcheck> mean and sd:         0.3892134691        0.2702355069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.2054914902        1.4362211265       -3.9716913981
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28987 E=    -120.262776796101     steps=  106 RMS= 0.65499E-02 Markov E=    -120.121440424896     t=     1757.3
guidesymopt> initial guidesym value for identity orientation=    -20.54122962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54225066    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72072732     iterations=    11 aa     0.865743         1.93399        0.402884    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94335936     iterations=    30 aa     0.864229       -0.484313        0.575347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54225066     iterations=    11 aa     -2.68253        -1.62467        0.665067E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67643116     iterations=    11 aa     -1.20856       -0.894975         2.34463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17922658     iterations=    10 aa     0.397707       -0.587800         3.02599    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09505627     iterations=     9 aa     0.746076        0.269480       -0.581725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37413072     iterations=     8 aa      2.28596       -0.399105         1.76583    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09505627     iterations=    15 aa     -2.45839        0.658387E-01   -0.637063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48598816     iterations=    12 aa     0.413977         2.84894        0.336498E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09505627     iterations=    11 aa     -1.80452         2.25773        -1.19013    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30494007     iterations=    10 aa      1.54181         1.08492       -0.843976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69579825     iterations=     8 aa      2.39434       -0.516560        0.631313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76938901     iterations=     6 aa      2.34932       -0.409094        0.476965    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94335936     iterations=    18 aa     0.645260       -0.731883       -0.444754E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31184951     iterations=     6 aa    -0.805143        -1.47548       -0.301710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67643116     iterations=     8 aa     -1.19876        0.633386E-01     1.18843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67643116     iterations=    12 aa      1.76973       -0.997126        0.265170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94335936     iterations=    15 aa     -2.30139        0.116910        0.853993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94335936     iterations=    13 aa     -1.00336        -1.02375        -2.69847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76588833     iterations=    17 aa     -1.11686       -0.320650         1.89945    
guidesymopt> BEST orientation guidesym value     -21.09505627     for aa     0.7460760991        0.2694797337       -0.5817254986     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2627768     RMS=    0.6549926450E-02
guidesymcheck> mean and sd:         0.4075304700        0.3189936534 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4331615106        0.3970244051 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7832914828        2.3492550006       -3.6895310924
      59        1.9681976250        3.1117722347       -3.7303623272
guidesymcheck> suggest replacing atom       59 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28988 E=     -120.0818979576 steps=  199 RMS= 0.64401E-02                               t=     1757.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      28989 E=     -119.7150556829 steps=   91 RMS= 0.70856E-02                               t=     1757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28990 E=    -119.303640764479     steps=   93 RMS= 0.72107E-02 Markov E=    -120.262776796101     t=     1757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28991 E=    -120.185470627790     steps=  111 RMS= 0.77704E-02 Markov E=    -120.262776796101     t=     1757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28992 E=    -119.039465499985     steps=   90 RMS= 0.66547E-02 Markov E=    -120.262776796101     t=     1757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28993 E=    -119.881063582239     steps=   94 RMS= 0.70636E-02 Markov E=    -120.262776796101     t=     1757.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28994 E=    -119.434694911406     steps=   78 RMS= 0.75912E-02 Markov E=    -120.262776796101     t=     1757.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28995 E=    -118.777495903391     steps=  107 RMS= 0.70282E-02 Markov E=    -120.262776796101     t=     1757.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28996 E=    -120.263084343490     steps=   55 RMS= 0.76599E-02 Markov E=    -120.262776796101     t=     1757.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28997 E=    -120.080052081309     steps=  145 RMS= 0.74829E-02 Markov E=    -120.263084343490     t=     1757.9
guidesymopt> initial guidesym value for identity orientation=    -20.62064521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17208554    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76138346     iterations=    11 aa    -0.783439       -0.721705       -0.230426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20089257     iterations=    27 aa     0.859118        0.362155       -0.666735    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20089257     iterations=    15 aa     0.160570        0.963229         1.19866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42059842     iterations=     9 aa      1.84948        0.404850E-01   -0.923192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17208554     iterations=     7 aa      1.35680         2.16467        -1.33022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17208554     iterations=    13 aa     -2.33783       -0.842017         1.24516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64866121     iterations=     8 aa    -0.428626E-03    -3.22523        0.383753E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36076948     iterations=    12 aa      1.95047        -1.18243         1.64037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51798640     iterations=    22 aa    -0.891993        -1.97726       -0.948982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17208554     iterations=    15 aa      1.16964        0.559617         2.29689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28835158     iterations=     9 aa    -0.392552E-01    -2.64192         1.42263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54386202     iterations=     6 aa      1.52002       -0.502091       -0.384061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53216165     iterations=    12 aa     0.604000         1.31045       -0.667117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44932225     iterations=    15 aa      1.70268         1.99664       -0.570370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83082075     iterations=    19 aa     0.310955E-01    0.825169        -1.51768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28835158     iterations=    14 aa     0.939723        0.356941        0.421497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28488275     iterations=     8 aa     0.865035        0.663379         1.10075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76138346     iterations=    27 aa     -1.94174         1.82106         1.56198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17208554     iterations=    12 aa     0.258729       -0.995579       -0.876574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17208554     iterations=    10 aa      1.75072         2.01092        -1.43285    
guidesymopt> BEST orientation guidesym value     -21.20089257     for aa     0.1605698878        0.9632290055         1.198657888     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0800521     RMS=    0.7482921729E-02
guidesymcheck> mean and sd:         0.4283650023        0.3226430741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4148012171        0.3036790650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28998 E=    -119.760442896836     steps=  108 RMS= 0.63840E-02 Markov E=    -120.080052081309     t=     1758.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      28999 E=    -120.074865704798     steps=   82 RMS= 0.73474E-02 Markov E=    -120.080052081309     t=     1758.0
guidesymopt> initial guidesym value for identity orientation=    -20.63606420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38284750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34988878     iterations=     8 aa     -1.43138         1.80746        -1.05646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89585410     iterations=    21 aa    -0.375091        0.760720       -0.435626    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38284750     iterations=     9 aa     0.742857        0.539455       -0.213509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45611247     iterations=     9 aa      1.50863       -0.688626E-01    0.705747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70685667     iterations=    12 aa      2.26100         1.02455       -0.706267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70685667     iterations=    13 aa    -0.206546       -0.757502        0.226088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69208924     iterations=    11 aa    -0.594789        -1.89699         1.95707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55304461     iterations=     7 aa     -1.10249        -1.90185        -1.07488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69208924     iterations=     7 aa     -1.42097       -0.787293        0.878536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69208924     iterations=    18 aa     -1.20252        -1.22998         1.31507    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38284750     iterations=    11 aa     -1.79371        -1.32163       -0.118416    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38284750     iterations=    16 aa     0.663253        0.632093        0.340747E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23954187     iterations=    11 aa     -1.17822         1.80440       -0.194192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55304461     iterations=     8 aa      2.35782       -0.720659E-01     1.38415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70956664     iterations=    24 aa     0.537862E-01    -1.16002         1.41426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70956664     iterations=    21 aa      1.89977        0.939002       -0.446459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89585410     iterations=    14 aa     0.118773        -2.38777       -0.638511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70956664     iterations=    19 aa      2.20691        0.199220       -0.868958    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89585410     iterations=    15 aa     0.159953        0.934257        -1.60559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63776705     iterations=    17 aa     0.310868         3.00018       -0.639538E-01
guidesymopt> BEST orientation guidesym value     -21.38284750     for aa     -2.169958220         1.545794304        -1.285103596     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0748657     RMS=    0.7347436193E-02
guidesymcheck> mean and sd:         0.3961244801        0.2884829595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4136891256        0.3140311705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3823948456        1.5417031281       -3.5900131635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29000 E=    -119.595356405011     steps=  112 RMS= 0.61749E-02 Markov E=    -120.074865704798     t=     1758.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29001 E=    -119.917230244463     steps=   79 RMS= 0.79275E-02 Markov E=    -120.074865704798     t=     1758.2
guidesymopt> initial guidesym value for identity orientation=    -20.62680984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10423324    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87562742     iterations=    22 aa     0.838251        -2.17626       -0.409566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10423324     iterations=     9 aa     -2.16713        0.501316        0.689278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72433461     iterations=    12 aa     0.717762E-01    0.599820E-01     2.40304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47595227     iterations=     8 aa      1.32153         1.08258         1.12622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87562742     iterations=    11 aa     0.567378        0.965396        -2.40126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69523450     iterations=     8 aa     0.583168        -1.18488         2.11934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02782200     iterations=    12 aa     -1.37700        -1.76971        0.210690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87562742     iterations=    10 aa    -0.983631       -0.531199         2.39477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52078147     iterations=    10 aa    -0.961537         1.72197         1.33723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02782200     iterations=    14 aa     0.553333        0.726994        0.380389    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10423324     iterations=    15 aa      1.17371        0.366436         2.03576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41349163     iterations=     8 aa     0.758607       -0.454851         2.08785    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10423324     iterations=     7 aa      1.77988         1.99582        -1.45490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43767155     iterations=     9 aa     -1.97196        0.503289        0.925226E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61449468     iterations=     9 aa      1.12348         2.02557        0.144958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87562742     iterations=    15 aa    -0.986686       -0.339866         2.10353    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10423324     iterations=    19 aa     -1.27510         1.72259       -0.121473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41349163     iterations=     8 aa     -1.95050         1.71259        0.780698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44194076     iterations=    10 aa      1.27027        0.806708        0.524051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61449468     iterations=    14 aa     0.231512       -0.916699         1.67677    
guidesymopt> BEST orientation guidesym value     -21.10423324     for aa      1.779883675         1.995816532        -1.454895389     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9172302     RMS=    0.7927465553E-02
guidesymcheck> mean and sd:         0.4108864388        0.2889271591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4691076987        1.4691076987       -3.3852011602
guidesymcheck> mean and sd:         0.4344395690        0.3173071229 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29002 E=    -118.975737672758     steps=   91 RMS= 0.78562E-02 Markov E=    -119.917230244463     t=     1758.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29003 E=    -119.578369139955     steps=   87 RMS= 0.76368E-02 Markov E=    -119.917230244463     t=     1758.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29004 E=    -119.607651719788     steps=   87 RMS= 0.76842E-02 Markov E=    -119.917230244463     t=     1758.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29005 E=    -119.650294985589     steps=  143 RMS= 0.44219E-02 Markov E=    -119.917230244463     t=     1758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29006 E=    -118.793574561769     steps=  103 RMS= 0.65677E-02 Markov E=    -119.917230244463     t=     1758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29007 E=    -119.916847694978     steps=   91 RMS= 0.78601E-02 Markov E=    -119.917230244463     t=     1758.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29008 E=    -118.844146730610     steps=   94 RMS= 0.68132E-02 Markov E=    -119.916847694978     t=     1758.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29009 E=    -119.340185812107     steps=  102 RMS= 0.75672E-02 Markov E=    -119.916847694978     t=     1758.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29010 E=    -120.079689674582     steps=  124 RMS= 0.79343E-02 Markov E=    -119.916847694978     t=     1758.8
guidesymopt> initial guidesym value for identity orientation=    -20.60997022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31618858    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31618858     iterations=    11 aa     -2.22990        -1.34135         1.37042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78015749     iterations=     9 aa     -1.03696        0.388838        -2.40235    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31618858     iterations=    11 aa     -2.21355        0.391926        0.724593    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35364714     iterations=    12 aa     0.855644        0.357528       -0.623247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45657394     iterations=    10 aa    -0.219963       -0.519186        -1.01642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81772311     iterations=    12 aa      2.15622        -1.34577        -1.47577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78015749     iterations=    10 aa    -0.701106         2.39142        0.877697    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35364714     iterations=     7 aa     0.976699        0.597248E-01    -1.24076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66723198     iterations=     6 aa     -1.31051        -1.04220         1.12770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51382226     iterations=     9 aa     0.127834        0.204646         1.49597    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35364714     iterations=    13 aa     0.669168        -2.42495         1.10310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46067653     iterations=     8 aa     0.718578E-01    -1.74186        0.107389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90312717     iterations=    21 aa    -0.953872       -0.173746         1.86572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66723198     iterations=    10 aa      1.55202        0.415017        0.491820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.31618858     iterations=     8 aa      1.11664        0.770061E-01     1.60839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66723198     iterations=     8 aa      1.08026        -1.37766        -1.29846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47769403     iterations=    10 aa     0.188209        -1.45014        0.942465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.31618858     iterations=     9 aa     0.732510       -0.664978        0.145789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66723198     iterations=    10 aa     -1.45653       -0.686074        0.775109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.31618858     iterations=    13 aa     -2.31257       -0.966371         1.26455    
guidesymopt> BEST orientation guidesym value     -21.35364714     for aa     0.8556438627        0.3575284497       -0.6232474083     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0796897     RMS=    0.7934300907E-02
guidesymcheck> mean and sd:         0.4129362290        0.3172562144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3712309382        1.3712309382       -3.3073977996
guidesymcheck> mean and sd:         0.4143045668        0.3333448528 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6972789888        1.9339725019       -3.5044497496
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29011 E=    -119.923855488145     steps=   75 RMS= 0.73636E-02 Markov E=    -120.079689674582     t=     1758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29012 E=    -120.079523503047     steps=   76 RMS= 0.77883E-02 Markov E=    -120.079689674582     t=     1758.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29013 E=    -120.075540858256     steps=   61 RMS= 0.72847E-02 Markov E=    -120.079523503047     t=     1758.9
guidesymopt> initial guidesym value for identity orientation=    -20.61761838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40620248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88499405     iterations=    14 aa    -0.720327        0.314437        0.585313    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.40620248     iterations=    20 aa     0.560452        0.739405        0.353179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.29598026     iterations=    15 aa     0.116839        -1.02784        -1.18153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34433246     iterations=     8 aa     0.659130        0.115506        0.653583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62171144     iterations=    16 aa      2.55257        -1.86785       -0.363985E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50293545     iterations=     9 aa     0.256628        -1.72232        0.301575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88866933     iterations=    15 aa      2.14178       -0.958632        0.446785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15693126     iterations=     9 aa     0.730455         2.47634         1.21181    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40620248     iterations=    14 aa     0.316532E-01     1.02347         1.48932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88499405     iterations=     9 aa      1.70756        -1.64056       -0.438016E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40620248     iterations=     8 aa     0.873684        0.348760       -0.652654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55591698     iterations=    16 aa      1.88523        -1.00632        0.895742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28821238     iterations=    10 aa     -1.64714       -0.795240E-01   -0.294193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73049889     iterations=    15 aa     0.950761         1.88288        0.348145    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.40620248     iterations=    17 aa     0.990804        0.541700E-01    -1.25105    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40620248     iterations=    22 aa      1.15644        -2.34661         1.25179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88499405     iterations=    19 aa    -0.771697        0.211078        0.859063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50293545     iterations=     9 aa    -0.631214         1.31868        0.829355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57128684     iterations=    14 aa     0.146565         2.51733        0.261100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29598026     iterations=    10 aa    -0.477445         2.18862       -0.609344    
guidesymopt> BEST orientation guidesym value     -21.40620248     for aa     0.5604519543        0.7394049106        0.3531791052     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0755409     RMS=    0.7284727042E-02
guidesymcheck> mean and sd:         0.4017108908        0.2948854885 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4066462608        0.3062997380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4276517208        1.7336732302       -3.6066490468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29014 E=    -119.291494943262     steps=  102 RMS= 0.56696E-02 Markov E=    -120.075540858256     t=     1759.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29015 E=    -120.077305541817     steps=   64 RMS= 0.56695E-02 Markov E=    -120.075540858256     t=     1759.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29016 E=    -120.232927659930     steps=   91 RMS= 0.73947E-02 Markov E=    -120.077305541817     t=     1759.1
guidesymopt> initial guidesym value for identity orientation=    -20.19297103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86782847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76717210     iterations=    12 aa      2.20635       -0.859571        0.352905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86782847     iterations=    10 aa     -1.67160         1.36675        0.549994E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86782847     iterations=     9 aa      1.11274        0.313869         1.82685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65441112     iterations=    12 aa     0.757679        -2.36163         1.20133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27514441     iterations=    10 aa    -0.171584E-01    0.125677         2.35042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65441112     iterations=    11 aa    -0.822848        -2.05488        0.519713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49441535     iterations=    10 aa      2.12664        0.715934       -0.730298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41211410     iterations=     9 aa      2.24234        -1.06779        -1.25086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49441535     iterations=    10 aa      2.41706       -0.857712        -1.34300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24941024     iterations=    13 aa      2.08987        0.357358        -1.11610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86812324     iterations=     8 aa    -0.511279        0.506848        -2.17171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76717210     iterations=    13 aa      2.33077       -0.546847        0.486726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95597951     iterations=     8 aa      2.24970        0.536236        -1.94186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33959069     iterations=    18 aa     0.168465E-01    0.834978         1.60621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65441112     iterations=     9 aa      1.07077       -0.767058        -2.42319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65441112     iterations=    18 aa     0.403210        0.919468        0.781405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28976369     iterations=    13 aa    -0.306842        -1.71007       -0.250584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76717210     iterations=    10 aa    -0.900132       -0.141954         1.66802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76717210     iterations=     9 aa    -0.912936       -0.344710         2.04453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65441112     iterations=     9 aa      1.07803       -0.765838E-01    -1.46437    
guidesymopt> BEST orientation guidesym value     -20.86782847     for aa     -1.671604037         1.366752522        0.5499942939E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2329277     RMS=    0.7394717586E-02
guidesymcheck> mean and sd:         0.4266337018        0.2587524158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.2611834186        1.2611834186       -3.2517251762
guidesymcheck> mean and sd:         0.4239672527        0.2681605523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3069997974        2.3003815142       -3.1155789278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29017 E=    -119.836092919515     steps=   64 RMS= 0.53955E-02 Markov E=    -120.232927659930     t=     1759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29018 E=    -119.135748198616     steps=  122 RMS= 0.79418E-02 Markov E=    -120.232927659930     t=     1759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29019 E=    -120.287724039413     steps=   81 RMS= 0.54462E-02 Markov E=    -120.232927659930     t=     1759.3
guidesymopt> initial guidesym value for identity orientation=    -20.12082571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87986684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36347964     iterations=     9 aa     -1.70713        0.532017         1.99684    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91101581     iterations=     9 aa     0.513912         1.73146        -2.43634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64063951     iterations=    11 aa     0.902873        0.390679       -0.590145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88481155     iterations=    11 aa      1.48755         1.45380         1.85780    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89628807     iterations=    16 aa    -0.845867        0.183450         1.05594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53957015     iterations=    12 aa      1.10339         1.86290        0.687873E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36013487     iterations=     8 aa     0.328979       -0.342752        0.425141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08344405     iterations=     8 aa     -1.99873        -1.21466        -1.32662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36347964     iterations=    11 aa    -0.938428         1.17998         1.09440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90426667     iterations=     9 aa    -0.713020        -1.42603         1.95699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90910096     iterations=     9 aa      1.30480        -1.15955        0.347130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53957015     iterations=     9 aa     -1.73376         1.92492         1.33675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53957015     iterations=    11 aa    -0.275535       -0.953307        0.575055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94985978     iterations=     6 aa     -1.26834        -1.12561        0.732960    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89628807     iterations=    12 aa     0.236135        0.953399        -1.93976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36347964     iterations=     9 aa    -0.385888         1.37545        0.446724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27431817     iterations=     9 aa     0.774182        -1.26327         1.51108    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89628807     iterations=    12 aa    -0.314136        0.785374       -0.782286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08344405     iterations=     8 aa    -0.706999        0.931741        0.960269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87986684     iterations=    10 aa    -0.438643        -1.21106        -2.08715    
guidesymopt> BEST orientation guidesym value     -20.89628807     for aa    -0.8458674739        0.1834503462         1.055939206     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2877240     RMS=    0.5446207562E-02
guidesymcheck> mean and sd:         0.4494883168        0.3796232753 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.3113790396        2.3113790396       -3.6675372173
guidesymcheck> mean and sd:         0.4065213311        0.2932405099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5576520348        1.6974783048       -3.6451735373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29020 E=    -119.779604620573     steps=  105 RMS= 0.67910E-02 Markov E=    -120.287724039413     t=     1759.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29021 E=    -120.332695101668     steps=   87 RMS= 0.72635E-02 Markov E=    -120.287724039413     t=     1759.4
guidesymopt> initial guidesym value for identity orientation=    -20.17500754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18922450    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53766468     iterations=    13 aa    -0.722344         1.20079         2.40110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92292458     iterations=     7 aa    -0.608585        0.213999       -0.420669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04655958     iterations=     9 aa     0.734007        0.250717        0.761992    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77810812     iterations=    24 aa     -2.09139        0.512088        0.622813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74107263     iterations=    17 aa     -2.11535        -1.97832        -1.26228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98495699     iterations=     7 aa    -0.976609         2.09416         2.05877    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77810812     iterations=    12 aa    -0.981127         1.87317       -0.393219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74107263     iterations=    30 aa      1.58502        -1.69346       -0.221330E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16213638     iterations=    13 aa     0.260120        0.782184E-01   -0.690747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37456567     iterations=    14 aa      1.28349         1.80434       -0.457639E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05151803     iterations=    16 aa     0.600802        -1.30048       -0.715613E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74107263     iterations=     8 aa      2.44554       -0.823499E-01    0.737120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16213638     iterations=     6 aa     0.252494       -0.324917        -3.07241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00451082     iterations=     7 aa      1.43012        -1.58111         1.31433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31233646     iterations=     7 aa      1.11433       -0.392262        -1.10159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53766468     iterations=    38 aa      1.15343       -0.766648        -2.35947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53766468     iterations=    18 aa     -2.20351         1.09869        -1.31664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06142333     iterations=     7 aa     -1.37578        0.301658         2.18470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31416071     iterations=     9 aa    -0.866387         2.53102       -0.111343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06142333     iterations=     8 aa    -0.423398        -2.02136       -0.385655    
guidesymopt> BEST orientation guidesym value     -20.77810812     for aa    -0.9811269720         1.873166447       -0.3932188429     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3326951     RMS=    0.7263514618E-02
guidesymcheck> mean and sd:         0.4197178133        0.2703325046 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3183314155        1.3183314155       -2.3921500181
guidesymcheck> mean and sd:         0.4607769487        0.3064017017 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29022 E=    -120.074294301114     steps=  113 RMS= 0.77816E-02 Markov E=    -120.332695101668     t=     1759.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29023 E=    -120.237669253088     steps=   59 RMS= 0.79308E-02 Markov E=    -120.332695101668     t=     1759.6
guidesymopt> initial guidesym value for identity orientation=    -20.25158038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26211396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93160406     iterations=     8 aa    -0.192217        0.667096         2.22016    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33475913     iterations=    19 aa     -1.62247       -0.890448E-01    -1.96090    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60916852     iterations=    16 aa     0.380579        -1.02806       -0.895940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33475913     iterations=     8 aa      1.32773       -0.998298         2.04772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88983987     iterations=    14 aa     0.479715        0.543412        -1.35414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38577307     iterations=    12 aa     0.316120         2.22196        0.720244    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56148719     iterations=     8 aa      2.13872         1.83460         1.24801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56148719     iterations=    12 aa     0.116293        0.947733        -1.69060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45733415     iterations=     9 aa      1.49789        -2.24840         1.34437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22883493     iterations=    11 aa     -2.32388       -0.826576       -0.765395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26211396     iterations=     9 aa     -3.11546       -0.475254       -0.471954E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07563351     iterations=    12 aa    -0.520181       -0.587522        -1.35027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46591446     iterations=     9 aa     -1.60981        -1.36092       -0.126830E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45733415     iterations=     9 aa     -1.86338        -1.19894       -0.171117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46591446     iterations=    11 aa     -2.25040        0.662588        -1.12102    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60916852     iterations=    16 aa     -2.20894       -0.746798E-02    0.851906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00639993     iterations=     9 aa     -2.01255       -0.724209E-01     1.55164    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.60916852     iterations=     6 aa    -0.660665        -1.24407        -2.35270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14882953     iterations=    11 aa    -0.596778        -1.96067         1.81269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88983987     iterations=     7 aa    -0.587823        0.486912         1.71876    
guidesymopt> BEST orientation guidesym value     -20.60916852     for aa     0.3805785492        -1.028064973       -0.8959399779     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2376693     RMS=    0.7930834619E-02
guidesymcheck> mean and sd:         0.4856303127        0.3273926389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7783579484        1.7783579484       -3.3890541102
guidesymcheck> mean and sd:         0.4915214246        0.4496376148 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        2.4142539721        4.1926119205       -3.3890541102
      11        2.6725511480        3.5777652169       -2.8102330165
guidesymcheck> suggest replacing atom       11 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29024 E=     -120.2383623999 steps=   40 RMS= 0.62630E-02                               t=     1759.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29025 E=     -119.7457860583 steps=   61 RMS= 0.60063E-02                               t=     1759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29026 E=    -119.775669694999     steps=   96 RMS= 0.60122E-02 Markov E=    -120.237669253088     t=     1759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29027 E=    -118.258247559234     steps=  126 RMS= 0.79077E-02 Markov E=    -120.237669253088     t=     1759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29028 E=    -119.273110795476     steps=   71 RMS= 0.75198E-02 Markov E=    -120.237669253088     t=     1759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29029 E=    -119.415453004793     steps=   89 RMS= 0.70137E-02 Markov E=    -120.237669253088     t=     1759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29030 E=    -119.069567062143     steps=   74 RMS= 0.71870E-02 Markov E=    -120.237669253088     t=     1759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29031 E=    -120.213049703635     steps=  122 RMS= 0.46616E-02 Markov E=    -120.237669253088     t=     1760.0
guidesymopt> initial guidesym value for identity orientation=    -20.14047198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15808394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69993431     iterations=     8 aa    -0.905481       -0.349272        -1.34987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01411720     iterations=     7 aa     0.470941         1.21977         1.69129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53265280     iterations=    15 aa    -0.929278       -0.684648         2.60394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32173457     iterations=     7 aa    -0.923107        -1.45579        -1.16878    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75454069     iterations=    25 aa      1.04836       -0.235015        -1.73300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69993431     iterations=    14 aa     -1.11990         2.18464        0.953886    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85650912     iterations=     9 aa      1.18228        0.625760         2.14497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99216888     iterations=    20 aa    -0.586490       -0.817624        -1.17069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51982682     iterations=    16 aa    -0.488221       -0.854712        0.435717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51982682     iterations=    13 aa     0.826477        -1.07335         2.52085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53265280     iterations=    14 aa     -1.26383        -2.37193        -1.12830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16630030     iterations=    13 aa    -0.510195         2.25524         2.24068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69993431     iterations=    23 aa      1.15631         1.93097       -0.690181E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96351469     iterations=    14 aa    -0.795017         1.02088       -0.899890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22778979     iterations=    11 aa    -0.358256        -2.91254         1.18358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75454069     iterations=    12 aa     0.284508E-01    -2.37989        0.905030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96351469     iterations=    11 aa     -1.11063        0.559591       -0.136516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32173457     iterations=    13 aa     0.656726         1.49499       -0.959351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53265280     iterations=    16 aa     -2.24666        -1.90723        -1.28425    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85650912     iterations=     7 aa     -2.24120       -0.551715         1.11079    
guidesymopt> BEST orientation guidesym value     -20.85650912     for aa      1.182280452        0.6257601347         2.144971509     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2130497     RMS=    0.4661556696E-02
guidesymcheck> mean and sd:         0.4576741024        0.3512760948 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.5908165525        1.5908165525       -2.7561494404
      33        1.7255862465        1.7255862465       -3.8133513087
guidesymcheck> suggest replacing atom       33 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29032 E=     -118.8753921343 steps=   66 RMS= 0.75501E-02                               t=     1760.1
guidesymcheck> suggest replacing atom       34 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29033 E=     -119.7647377430 steps=   58 RMS= 0.77663E-02                               t=     1760.1
guidesymcheck> mean and sd:         0.4449844481        0.3396123099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8097701535        3.5353564000       -3.3241221556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29034 E=    -118.784684242952     steps=  106 RMS= 0.62034E-02 Markov E=    -120.213049703635     t=     1760.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29035 E=    -118.423744709741     steps=  102 RMS= 0.63875E-02 Markov E=    -120.213049703635     t=     1760.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29036 E=    -119.385945335503     steps=  119 RMS= 0.70485E-02 Markov E=    -120.213049703635     t=     1760.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29037 E=    -119.565990567637     steps=  182 RMS= 0.62541E-02 Markov E=    -120.213049703635     t=     1760.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29038 E=    -118.963308523672     steps=  155 RMS= 0.68662E-02 Markov E=    -120.213049703635     t=     1760.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29039 E=    -119.469681089228     steps=  122 RMS= 0.67677E-02 Markov E=    -120.213049703635     t=     1760.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29040 E=    -119.110822418958     steps=   87 RMS= 0.57121E-02 Markov E=    -120.213049703635     t=     1760.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29041 E=    -119.494919924730     steps=  111 RMS= 0.67828E-02 Markov E=    -120.213049703635     t=     1760.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29042 E=    -119.698391740309     steps=   57 RMS= 0.64240E-02 Markov E=    -120.213049703635     t=     1760.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29043 E=    -119.735763619169     steps=  103 RMS= 0.57749E-02 Markov E=    -120.213049703635     t=     1760.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29044 E=    -119.382390121185     steps=  123 RMS= 0.67923E-02 Markov E=    -120.213049703635     t=     1760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29045 E=    -119.700348704132     steps=   95 RMS= 0.77749E-02 Markov E=    -120.213049703635     t=     1760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29046 E=    -119.494283108783     steps=   64 RMS= 0.74586E-02 Markov E=    -120.213049703635     t=     1760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29047 E=    -120.201335253469     steps=   69 RMS= 0.77368E-02 Markov E=    -120.213049703635     t=     1761.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29048 E=    -120.105353458717     steps=   81 RMS= 0.77166E-02 Markov E=    -120.213049703635     t=     1761.0
guidesymopt> initial guidesym value for identity orientation=    -20.15273111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65685152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58053357     iterations=    13 aa      2.00082        -1.17027        0.258251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39213167     iterations=     7 aa     0.524099E-01    0.195307         1.57826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04260539     iterations=    25 aa     -2.34448        0.162277         1.58220    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65693151     iterations=    21 aa    -0.755139        0.556054       -0.309830E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10374576     iterations=    15 aa    -0.749343         1.02722       -0.670961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31019721     iterations=    11 aa     -1.86497         2.62176       -0.690792E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65738133     iterations=     8 aa    -0.244983       -0.870997        0.391571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31019721     iterations=     8 aa     -2.36267        -1.99223       -0.112540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99439233     iterations=    14 aa    -0.332806E-02    0.554640        0.201971E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65693151     iterations=    12 aa    -0.887280        -2.44993        -1.27188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07364832     iterations=     8 aa     -1.32140       -0.129559        -2.77424    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04618624     iterations=    12 aa     0.391737         3.00080        0.141631    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65693151     iterations=    19 aa      2.10150       -0.722746        0.318368    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99216196     iterations=    14 aa     -1.48215         1.44150       -0.826556E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99216196     iterations=    15 aa    -0.451947         2.11965       -0.788362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69991619     iterations=     9 aa      1.70621        -2.13190         1.36051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26892136     iterations=    13 aa    -0.232577         2.61788       -0.377605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37148316     iterations=    14 aa     -1.46740        -1.80641       -0.184606    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99216196     iterations=     9 aa     0.897051       -0.596666        0.211756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65693151     iterations=    10 aa     -1.02506       -0.270458         1.60764    
guidesymopt> BEST orientation guidesym value     -20.99216196     for aa    -0.4519467898         2.119652096       -0.7883619249     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1053535     RMS=    0.7716643181E-02
guidesymcheck> mean and sd:         0.4377851143        0.3495785235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6261385611        1.6261385611       -3.8297045678
guidesymcheck> mean and sd:         0.4540314570        0.3863876856 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.2722687934        3.8984073545       -3.8297045678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29049 E=    -120.314705087135     steps=  109 RMS= 0.56026E-02 Markov E=    -120.105353458717     t=     1761.1
guidesymopt> initial guidesym value for identity orientation=    -19.90407120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54678892    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18886434     iterations=    13 aa     0.254147        -1.09309        -1.10312    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18886434     iterations=    12 aa      1.27877         2.20401        -1.45997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60523423     iterations=    14 aa      2.56155       -0.786311        -1.34289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33685886     iterations=    12 aa      1.07836         1.46940         1.23200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54678892     iterations=    11 aa     -2.31301       -0.902855E-01   -0.800983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60523423     iterations=     8 aa    -0.904786       -0.440927        -1.21475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45336010     iterations=    34 aa      2.36305       -0.541013        0.500684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29607595     iterations=    25 aa     -1.79014        0.998949        -1.21837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11412141     iterations=    10 aa     -1.74326         2.20228        0.336168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08139758     iterations=     8 aa     0.544037        -2.63601        -1.21379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45336010     iterations=    29 aa      2.40920       -0.386882        0.559591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33685886     iterations=    10 aa    -0.796116        -1.49763         1.53961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30604155     iterations=     8 aa    -0.956584E-01    0.654817         1.88399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13415106     iterations=    11 aa    -0.423890         1.15269        -1.63305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29607595     iterations=    12 aa     -1.73321       -0.649870       -0.582022E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54678892     iterations=    14 aa     -1.33599        0.916591         3.08642    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45336010     iterations=    16 aa    -0.501345        -2.53683       -0.897229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54678892     iterations=    27 aa    -0.558087        -2.18782        0.603370    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18886434     iterations=     9 aa      1.14313        0.884493         2.42928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43779802     iterations=    20 aa     -1.03987       -0.252588         1.66159    
guidesymopt> BEST orientation guidesym value     -21.18886434     for aa     0.2541473790        -1.093093854        -1.103124316     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3147051     RMS=    0.5602611597E-02
guidesymcheck> mean and sd:         0.3941382885        0.3052865776 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3781734000        0.2983862621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4133450555        2.1240808552       -3.1163138841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29050 E=    -120.327824906455     steps=  140 RMS= 0.64537E-02 Markov E=    -120.314705087135     t=     1761.3
guidesymopt> initial guidesym value for identity orientation=    -20.11154272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72028092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93907741     iterations=     8 aa      1.26711       -0.101827       -0.727535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30238586     iterations=     9 aa     -1.02509        0.274912         1.43438    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77411193     iterations=    14 aa     -1.22059        -1.97780        0.288317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20457118     iterations=    14 aa     0.648098E-01    0.614797         1.86759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39680199     iterations=    14 aa      1.56376        0.579933        0.413685    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77411193     iterations=    26 aa     0.598264        0.582665        0.711573E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15171591     iterations=     9 aa      1.41438        -1.31433       -0.613551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39680199     iterations=    10 aa      1.27084        -1.32566        -1.31569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30238586     iterations=    14 aa    -0.143797        0.974044       -0.696292    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77411193     iterations=    13 aa     0.929681       -0.920344E-01    -1.55867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39680199     iterations=    12 aa      1.58471       -0.604650       -0.676861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10562267     iterations=    10 aa     0.470495E-02    0.306718        -1.89329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39680199     iterations=    11 aa      1.36115         1.06370        0.873868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49064696     iterations=    11 aa     -1.78533        0.704183         1.69733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49064696     iterations=    21 aa     0.447281         1.56188       -0.504789    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77411193     iterations=    20 aa     0.289179        0.818993        0.933642    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93842339     iterations=    11 aa    -0.359782         1.48383        -2.56969    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16573915     iterations=    16 aa     0.168575       -0.483351        -2.43628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89395025     iterations=     9 aa     -1.15274        -1.26067        -1.81957    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78122542     iterations=    13 aa      1.04176         2.19204        -1.37189    
guidesymopt> BEST orientation guidesym value     -20.78122542     for aa      1.041758759         2.192038343        -1.371888866     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3278249     RMS=    0.6453658158E-02
guidesymcheck> mean and sd:         0.3954534507        0.2657415098 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348187418        0.3347704306 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29051 E=    -119.949319538230     steps=   90 RMS= 0.67324E-02 Markov E=    -120.327824906455     t=     1761.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29052 E=    -120.025753926100     steps=  120 RMS= 0.54498E-02 Markov E=    -120.327824906455     t=     1761.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29053 E=    -118.957514163205     steps=  227 RMS= 0.69394E-02 Markov E=    -120.327824906455     t=     1761.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29054 E=    -118.373059431644     steps=  114 RMS= 0.78577E-02 Markov E=    -120.327824906455     t=     1761.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29055 E=    -119.183906675372     steps=  112 RMS= 0.60976E-02 Markov E=    -120.327824906455     t=     1761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29056 E=    -118.346339151576     steps=  118 RMS= 0.70132E-02 Markov E=    -120.327824906455     t=     1761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29057 E=    -119.811709380338     steps=   80 RMS= 0.67496E-02 Markov E=    -120.327824906455     t=     1761.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29058 E=    -119.854412885106     steps=   78 RMS= 0.74039E-02 Markov E=    -120.327824906455     t=     1761.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29059 E=    -119.851066672726     steps=   65 RMS= 0.79629E-02 Markov E=    -120.327824906455     t=     1761.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29060 E=    -119.580737334426     steps=  108 RMS= 0.76005E-02 Markov E=    -120.327824906455     t=     1761.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29061 E=    -119.888015393154     steps=  100 RMS= 0.79103E-02 Markov E=    -120.327824906455     t=     1762.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29062 E=    -119.119137542664     steps=   95 RMS= 0.65202E-02 Markov E=    -120.327824906455     t=     1762.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29063 E=    -119.888723892463     steps=  114 RMS= 0.67862E-02 Markov E=    -120.327824906455     t=     1762.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29064 E=    -119.801588741250     steps=  145 RMS= 0.53857E-02 Markov E=    -120.327824906455     t=     1762.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29065 E=    -119.094696507136     steps=  108 RMS= 0.75030E-02 Markov E=    -120.327824906455     t=     1762.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29066 E=    -120.327686522122     steps=   68 RMS= 0.57938E-02 Markov E=    -120.327824906455     t=     1762.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29067 E=    -120.037202724378     steps=  109 RMS= 0.73627E-02 Markov E=    -120.327686522122     t=     1762.4
guidesymopt> initial guidesym value for identity orientation=    -20.19520205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49958549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95729016     iterations=     9 aa     0.609613        0.162818E-01    -1.92913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33635330     iterations=    11 aa      2.32321       -0.353990        0.862124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58532452     iterations=    10 aa     0.627153E-01     2.42455        -1.10357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00609014     iterations=    14 aa     -2.30254        0.462598         1.43879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52329726     iterations=     8 aa     -1.77134         1.16037        0.237714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02539628     iterations=     9 aa     -2.72727        0.819618        0.756414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49958549     iterations=    16 aa      2.41765       -0.524337        -1.12144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00609014     iterations=     9 aa     -2.55565       -0.231780         1.67508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49958549     iterations=    14 aa    -0.417838E-01    -1.01116         1.20382    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65525225     iterations=     9 aa     0.408492        0.919165        0.662574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52329726     iterations=     9 aa     0.145751E-01     2.25810       -0.918573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58987788     iterations=    14 aa      1.79934       -0.825936         2.91172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31229017     iterations=    10 aa     -1.55416        0.395760E-01   -0.726286E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49958549     iterations=    11 aa    -0.126454         2.32134        0.810660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52329726     iterations=    14 aa      1.05104       -0.254029        0.981680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95756740     iterations=    13 aa    -0.992797E-01    0.393479        0.784384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33635330     iterations=    10 aa      1.04202        0.873581        -2.66484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15856184     iterations=     8 aa    -0.603908        0.942604        -1.88906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31229017     iterations=    10 aa     0.313536E-01     2.20550         2.16814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58532452     iterations=    14 aa     0.423001         2.46859        -1.22373    
guidesymopt> BEST orientation guidesym value     -20.65525225     for aa     0.4084922680        0.9191649712        0.6625743032     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0372027     RMS=    0.7362726055E-02
guidesymcheck> mean and sd:         0.4492846259        0.3185926238 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4745106161        0.3485128415 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29068 E=    -119.674498773046     steps=   89 RMS= 0.61980E-02 Markov E=    -120.037202724378     t=     1762.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29069 E=    -120.107337363911     steps=  119 RMS= 0.63929E-02 Markov E=    -120.037202724378     t=     1762.5
guidesymopt> initial guidesym value for identity orientation=    -20.29584189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38388040    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67677216     iterations=    11 aa    -0.590190        -1.29785        -2.59515    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08081411     iterations=    10 aa     0.683474E-01     1.04770         1.31251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60749727     iterations=    17 aa     0.247093         2.23882        0.612964    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08081411     iterations=    17 aa     -1.84677         2.17384        -1.49415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10732583     iterations=    20 aa      2.42936       -0.852176       -0.570644E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39631326     iterations=     8 aa      1.58778         1.06038        -1.50940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67677216     iterations=    12 aa      1.06618        0.304077         1.46602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60749727     iterations=    15 aa      2.21001        0.569310       -0.724658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12854338     iterations=    12 aa     0.586811         2.81525       -0.480642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11439042     iterations=     7 aa    -0.381863        0.506255         1.59603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31290377     iterations=    13 aa    -0.302242        0.391872         2.89907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53410992     iterations=    19 aa    -0.654826        -1.72659         1.83729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67677216     iterations=    13 aa     -1.30523        -2.47060         1.52550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10646647     iterations=    11 aa     -1.03222       -0.246222        0.394989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10732583     iterations=    20 aa    -0.571609        0.285083E-01    0.411590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21223443     iterations=    13 aa    -0.463124        0.912025E-01     1.26877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73141492     iterations=    19 aa    -0.103109        -2.40580       -0.804040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31290377     iterations=     6 aa     0.295789        0.167207       -0.483764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38388040     iterations=    16 aa    -0.380735E-01   -0.543167E-01     1.16638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12854338     iterations=    10 aa    -0.289564       -0.460815        -2.60081    
guidesymopt> BEST orientation guidesym value     -21.08081411     for aa     0.6834736328E-01     1.047697408         1.312509079     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1073374     RMS=    0.6392927494E-02
guidesymcheck> mean and sd:         0.4251655396        0.3782476154 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.8594074940        1.8594074940       -3.1501873366
guidesymcheck> mean and sd:         0.4155497412        0.3353118672 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29070 E=    -118.350293437845     steps=  107 RMS= 0.75989E-02 Markov E=    -120.107337363911     t=     1762.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29071 E=    -119.174819183651     steps=  119 RMS= 0.78273E-02 Markov E=    -120.107337363911     t=     1762.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29072 E=    -118.962127839172     steps=  152 RMS= 0.65655E-02 Markov E=    -120.107337363911     t=     1762.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29073 E=    -120.248046952105     steps=   96 RMS= 0.73564E-02 Markov E=    -120.107337363911     t=     1762.8
guidesymopt> initial guidesym value for identity orientation=    -20.46694534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89167509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37956502     iterations=     9 aa    -0.801105         1.67075        0.823799    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44784742     iterations=    15 aa     0.632260        0.723472        0.965517E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73780231     iterations=    10 aa     -1.52998         1.60658       -0.236206    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44784742     iterations=     8 aa     0.704062        0.653791       -0.955414E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61018914     iterations=     7 aa    -0.561287        -1.43620       -0.781973    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44784742     iterations=     9 aa     0.386760        -2.35262        0.998102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11606746     iterations=    11 aa     0.810355         1.00956        -2.65622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46324672     iterations=    11 aa     0.805155         2.82294       -0.479759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61018914     iterations=    10 aa     -1.90036       -0.553015        -2.11261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46087032     iterations=    10 aa    -0.519927       -0.439787         2.91682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50362733     iterations=    10 aa      1.30814       -0.225552        0.144837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11606746     iterations=     8 aa     0.292785         1.04470        -1.95674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61018914     iterations=    11 aa     0.696642        -1.34981        0.581744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73780231     iterations=    10 aa    -0.488329         2.29030       -0.815939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60898892     iterations=    13 aa     0.916849        -2.87725        0.250813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11606746     iterations=    14 aa     0.676047        -2.19092       -0.524401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11606746     iterations=     9 aa    -0.996928       -0.840155         2.67854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33711674     iterations=    13 aa     0.126791         1.31108       -0.543864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61018914     iterations=    20 aa     -2.01473        0.383307         1.80796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61018914     iterations=    14 aa    -0.143766        -1.49382       -0.340051    
guidesymopt> BEST orientation guidesym value     -21.44784742     for aa     0.6322595112        0.7234715680        0.9655165179E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2480470     RMS=    0.7356445394E-02
guidesymcheck> mean and sd:         0.3894335442        0.3201566763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3872725455        1.3872725455       -3.3425548679
guidesymcheck> mean and sd:         0.3797707374        0.2951699613 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29074 E=    -120.199108361129     steps=   71 RMS= 0.66380E-02 Markov E=    -120.248046952105     t=     1762.9
guidesymopt> initial guidesym value for identity orientation=    -20.36702778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77602743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89678439     iterations=     7 aa     0.497719        -2.27163       -0.610651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69135839     iterations=    10 aa     -2.02908        0.724085        0.170779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65163122     iterations=    15 aa      1.29101         1.34144        -1.29188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65163122     iterations=    13 aa     -1.76313        0.793572         1.48881    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89678439     iterations=    25 aa     -1.24215        -2.32494        -1.20985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48973686     iterations=    13 aa     0.813171         1.55076         2.20818    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27724634     iterations=     7 aa     0.403601        0.228146         2.56826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12885878     iterations=     6 aa      1.21584         1.57855         2.23164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77602743     iterations=     8 aa     0.953777        -1.08935         2.48103    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37480128     iterations=    15 aa     -1.49233        -1.59617        0.484504E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44085514     iterations=    13 aa     -2.92315        0.466063       -0.418431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89678439     iterations=    16 aa     0.149958         1.01868        -1.74411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77602743     iterations=    15 aa     -1.17348         1.14413        -2.83433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77602743     iterations=    30 aa      1.87436         1.00941       -0.455886    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65163122     iterations=    10 aa     -1.31034        -1.06798        -1.58854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77602743     iterations=    12 aa    -0.531335       -0.906159        0.300929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89678439     iterations=    12 aa      1.11383        -1.97534       -0.303600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89678439     iterations=     9 aa      2.33923       -0.237829        0.699774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77602743     iterations=    17 aa     0.538812        -1.16302         2.01076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12885878     iterations=     6 aa      1.01486        -1.05734       -0.407993    
guidesymopt> BEST orientation guidesym value     -21.37480128     for aa     -1.492325187        -1.596171853        0.4845040666E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1991084     RMS=    0.6638010900E-02
guidesymcheck> mean and sd:         0.3877312864        0.3223881778 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4083101486        0.3646602565 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29075 E=    -119.297661516248     steps=   82 RMS= 0.76159E-02 Markov E=    -120.199108361129     t=     1763.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29076 E=    -120.199120899808     steps=   48 RMS= 0.68439E-02 Markov E=    -120.199108361129     t=     1763.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29077 E=    -120.045507289837     steps=   70 RMS= 0.69740E-02 Markov E=    -120.199120899808     t=     1763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29078 E=    -118.428606010602     steps=  113 RMS= 0.74823E-02 Markov E=    -120.199120899808     t=     1763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29079 E=    -119.180316277425     steps=   79 RMS= 0.69154E-02 Markov E=    -120.199120899808     t=     1763.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29080 E=    -120.222570235474     steps=   83 RMS= 0.77246E-02 Markov E=    -120.199120899808     t=     1763.2
guidesymopt> initial guidesym value for identity orientation=    -19.95979755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91882960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50922430     iterations=    13 aa      1.58562        0.125628       -0.637263E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91882960     iterations=     7 aa     0.485929        0.822884        0.383403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30158933     iterations=    21 aa    -0.383817       -0.834056        0.873150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00793830     iterations=     6 aa    -0.851712       -0.604606        -2.36335    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91882960     iterations=     7 aa     -1.87843        -1.16323       -0.308581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84204053     iterations=     8 aa     0.953780         1.02876       -0.155757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44447082     iterations=    11 aa     -1.97182        0.425835        0.800025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50922430     iterations=    14 aa      1.48471        0.612942        0.422615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44447082     iterations=    20 aa    -0.618631        -1.36472        -1.99517    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04275680     iterations=     8 aa     -1.00877         2.56471        -1.13751    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91882960     iterations=    11 aa    -0.147245         1.06356         1.60884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19628442     iterations=    10 aa     -1.75706        -1.03681        0.326715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72358257     iterations=    13 aa     -1.11513        -2.35083        -1.18607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39831430     iterations=    21 aa      1.29518        -1.04050         2.63244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12124112     iterations=    11 aa    -0.586104       -0.685109E-01     1.01430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41194068     iterations=     5 aa     -2.24330        -2.08826        0.562020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19628442     iterations=     7 aa     0.678142        0.994954         1.23949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14763847     iterations=    14 aa    -0.129174        0.249800        -2.78391    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08847169     iterations=    12 aa     -2.95501        0.779437       -0.243473    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91882960     iterations=    26 aa     -2.16201       -0.651051       -0.593712    
guidesymopt> BEST orientation guidesym value     -20.91882960     for aa     -2.162008880       -0.6510512332       -0.5937116498     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2225702     RMS=    0.7724558988E-02
guidesymcheck> mean and sd:         0.4058371906        0.3118189787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5028027524        1.5028027524       -3.4856598995
guidesymcheck> mean and sd:         0.4296994342        0.3486110171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4937542892        2.5074380264       -3.2320726753
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29081 E=    -119.532069811877     steps=  180 RMS= 0.64346E-02 Markov E=    -120.222570235474     t=     1763.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29082 E=    -119.758992520576     steps=  133 RMS= 0.55736E-02 Markov E=    -120.222570235474     t=     1763.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29083 E=    -119.477220695991     steps=  129 RMS= 0.78329E-02 Markov E=    -120.222570235474     t=     1763.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29084 E=    -120.153127672413     steps=   70 RMS= 0.75880E-02 Markov E=    -120.222570235474     t=     1763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29085 E=    -118.992891222691     steps=  114 RMS= 0.52000E-02 Markov E=    -120.222570235474     t=     1763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29086 E=    -120.360108555183     steps=  102 RMS= 0.69115E-02 Markov E=    -120.222570235474     t=     1763.7
guidesymopt> initial guidesym value for identity orientation=    -20.09048915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10877733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29611910     iterations=    11 aa      2.45180        -1.79938       -0.109872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25415522     iterations=    16 aa    -0.561090        0.625774E-01    0.439146    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10877733     iterations=     9 aa     0.188808        -2.33977        0.930095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46906718     iterations=     7 aa      2.25594        0.413924       -0.758046    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10877733     iterations=    12 aa     0.957763        0.296397       -0.906404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27431368     iterations=     8 aa     -1.00683         1.21070         1.67215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45325497     iterations=    12 aa     0.938882       -0.191304        0.737576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45325497     iterations=    10 aa    -0.346089        -1.16178        -2.28804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46582195     iterations=    18 aa     -2.27610         1.82676         1.23407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33109562     iterations=     8 aa      1.73026       -0.780311E-01    0.277742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46582195     iterations=    17 aa     -1.66472         2.19200         1.13895    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10877733     iterations=    11 aa      1.11672       -0.554385        -2.26198    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10877733     iterations=    10 aa     0.298613        0.953981        0.871112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46011927     iterations=     6 aa     0.185803         2.38582       -0.834982    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10877733     iterations=     8 aa      1.28715        -2.23824         1.30285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11407613     iterations=     9 aa     -1.68152        0.892658        -1.69047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27431368     iterations=    12 aa    -0.773846        -1.61840       -0.174926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17621445     iterations=    10 aa     -1.89430       -0.374633         1.48709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27431368     iterations=    11 aa    -0.394752         1.36939         1.01110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45325497     iterations=    10 aa     -2.29476       -0.547230E-01    0.676344    
guidesymopt> BEST orientation guidesym value     -21.10877733     for aa     0.5986723815E-01     1.045771650         1.318907042     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3601086     RMS=    0.6911535048E-02
guidesymcheck> mean and sd:         0.4489110433        0.4112105882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.1602544401        2.1602544401       -3.5490527476
guidesymcheck> mean and sd:         0.4095216513        0.3082307332 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29087 E=    -120.535909924867     steps=  146 RMS= 0.61645E-02 Markov E=    -120.360108555183     t=     1763.8
guidesymopt> initial guidesym value for identity orientation=    -20.26510670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43306558    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33990681     iterations=    14 aa      2.66271        -1.34524       -0.417503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27766512     iterations=     9 aa     0.234322       -0.713211E-01   -0.805601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00300596     iterations=    15 aa      3.08547       -0.367591        0.927258    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00185829     iterations=     8 aa     0.878345        0.426025       -0.603121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48024948     iterations=     9 aa     -1.45046         1.21629         1.23745    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00185829     iterations=     8 aa     -2.32121        0.929713        -1.19343    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00185829     iterations=    10 aa      1.05098       -0.909309        -2.66136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63510489     iterations=    14 aa     0.639984         1.82953         1.76059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59284695     iterations=    12 aa      1.76909         1.72833        -1.81556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63510489     iterations=    13 aa    -0.688788         2.41770         2.39017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34367996     iterations=     5 aa      2.99624        0.610468       -0.266489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44146354     iterations=    10 aa     -1.95771        0.756660       -0.801110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59284695     iterations=     8 aa      1.44729        0.134016         1.60912    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00185829     iterations=     9 aa    -0.500947        -2.19877        0.631282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32232280     iterations=     5 aa     -1.12005         2.37665       -0.437155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63510489     iterations=    13 aa     0.521378        -1.98884        -1.96432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40349395     iterations=    12 aa    -0.896360E-01    -1.09785        0.530359    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57137765     iterations=     9 aa      2.28141        -1.04780        -1.29959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44146354     iterations=    10 aa     -2.02324        0.729260E-01   -0.390549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38360475     iterations=    10 aa     0.184908       -0.349027       -0.683895    
guidesymopt> BEST orientation guidesym value     -21.00185829     for aa     0.8783446675        0.4260251630       -0.6031205102     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5359099     RMS=    0.6164525217E-02
guidesymcheck> mean and sd:         0.4568220947        0.3926903132 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.4126522840        2.4126522840       -3.6086293865
guidesymcheck> mean and sd:         0.4271510526        0.2850636884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29088 E=    -120.443172967277     steps=   90 RMS= 0.63526E-02 Markov E=    -120.535909924867     t=     1763.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29089 E=    -120.682385378761     steps=  125 RMS= 0.69869E-02 Markov E=    -120.535909924867     t=     1763.9
guidesymopt> initial guidesym value for identity orientation=    -20.29609855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81376443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21247271     iterations=     7 aa    -0.600494       -0.166623        -2.48907    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33207956     iterations=    17 aa      1.15158       -0.120103        -1.68219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94173296     iterations=    12 aa     -2.18497        0.339613        0.467430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53451665     iterations=    11 aa     -1.37755        -1.02070        -1.69531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40382500     iterations=    10 aa      1.36502         1.74137        -1.02553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94173296     iterations=    15 aa     0.853037         1.10018         2.63324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45248254     iterations=    11 aa     -1.65523         2.72238       -0.468264    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81376443     iterations=    11 aa     0.583866E-01     2.09375        0.848556    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81376443     iterations=    12 aa     0.638432        -1.27445         2.01261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45248254     iterations=     9 aa     0.297030        -2.91066        0.338116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90991112     iterations=     9 aa      2.36405         1.08563         1.22419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62535039     iterations=    12 aa     0.499299       -0.797830         2.39554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36362959     iterations=    12 aa      1.48404       -0.125193       -0.949287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90991112     iterations=    24 aa     -1.06405       -0.185407         1.85133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33856851     iterations=     8 aa    -0.386416        0.317177        0.514914    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33207956     iterations=    15 aa      2.39514        -1.60976         1.57542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62535039     iterations=    11 aa    -0.142938       -0.735220        0.985392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81376443     iterations=    16 aa     0.726040        -1.26345         2.10470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62535039     iterations=    16 aa      2.06794        -2.19249        -1.12346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90991112     iterations=    14 aa    -0.778328        0.502748        0.486024    
guidesymopt> BEST orientation guidesym value     -21.33207956     for aa      2.395143363        -1.609757608         1.575417135     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6823854     RMS=    0.6986892575E-02
guidesymcheck> mean and sd:         0.3980673962        0.2938688861 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3715152237        1.3715152237       -3.4170925829
guidesymcheck> mean and sd:         0.3954762478        0.3162075486 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.4219089271        2.4028271659       -3.6833632970
      31        1.7222477624        2.2853730936       -3.6049768672
guidesymcheck> suggest replacing atom       31 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29090 E=     -120.6793860230 steps=   87 RMS= 0.74644E-02                               t=     1764.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29091 E=     -119.8038045020 steps=  113 RMS= 0.59856E-02                               t=     1764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29092 E=    -119.040939398264     steps=  113 RMS= 0.74516E-02 Markov E=    -120.682385378761     t=     1764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29093 E=    -119.808965725199     steps=   72 RMS= 0.72651E-02 Markov E=    -120.682385378761     t=     1764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29094 E=    -119.929710587637     steps=  143 RMS= 0.76612E-02 Markov E=    -120.682385378761     t=     1764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29095 E=    -119.332337076027     steps=   73 RMS= 0.65101E-02 Markov E=    -120.682385378761     t=     1764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29096 E=    -119.024016868105     steps=   95 RMS= 0.66833E-02 Markov E=    -120.682385378761     t=     1764.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29097 E=    -119.852438099418     steps=   85 RMS= 0.54199E-02 Markov E=    -120.682385378761     t=     1764.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29098 E=    -119.983128139140     steps=   85 RMS= 0.78754E-02 Markov E=    -120.682385378761     t=     1764.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29099 E=    -120.681619094130     steps=  124 RMS= 0.76993E-02 Markov E=    -120.682385378761     t=     1764.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29100 E=    -119.314876821871     steps=   99 RMS= 0.61830E-02 Markov E=    -120.681619094130     t=     1764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29101 E=    -120.681998329874     steps=   88 RMS= 0.79991E-02 Markov E=    -120.681619094130     t=     1764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29102 E=    -119.390594008729     steps=   97 RMS= 0.68183E-02 Markov E=    -120.681998329874     t=     1764.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29103 E=    -120.561938037335     steps=   81 RMS= 0.72931E-02 Markov E=    -120.681998329874     t=     1764.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29104 E=    -119.823331647818     steps=   56 RMS= 0.55029E-02 Markov E=    -120.681998329874     t=     1764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29105 E=    -120.084342238938     steps=   62 RMS= 0.72026E-02 Markov E=    -120.681998329874     t=     1764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29106 E=    -120.056576773500     steps=   68 RMS= 0.75635E-02 Markov E=    -120.681998329874     t=     1764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29107 E=    -119.305494403978     steps=   73 RMS= 0.55500E-02 Markov E=    -120.681998329874     t=     1764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29108 E=    -120.681897091761     steps=   71 RMS= 0.54459E-02 Markov E=    -120.681998329874     t=     1764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29109 E=    -119.676600357868     steps=   87 RMS= 0.69032E-02 Markov E=    -120.681897091761     t=     1765.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29110 E=    -119.504242242444     steps=   60 RMS= 0.71122E-02 Markov E=    -120.681897091761     t=     1765.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29111 E=    -119.462833658929     steps=  135 RMS= 0.58651E-02 Markov E=    -120.681897091761     t=     1765.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29112 E=    -120.182553342667     steps=   94 RMS= 0.60886E-02 Markov E=    -120.681897091761     t=     1765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29113 E=    -120.637985884551     steps=   67 RMS= 0.39627E-02 Markov E=    -120.681897091761     t=     1765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29114 E=    -120.202141604366     steps=   73 RMS= 0.65989E-02 Markov E=    -120.681897091761     t=     1765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29115 E=    -120.092261928435     steps=   71 RMS= 0.66653E-02 Markov E=    -120.681897091761     t=     1765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29116 E=    -119.013212606247     steps=   86 RMS= 0.63792E-02 Markov E=    -120.681897091761     t=     1765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29117 E=    -119.569448981513     steps=   94 RMS= 0.68571E-02 Markov E=    -120.681897091761     t=     1765.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29118 E=    -119.885662308077     steps=   88 RMS= 0.77064E-02 Markov E=    -120.681897091761     t=     1765.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29119 E=    -119.124273187146     steps=  121 RMS= 0.73650E-02 Markov E=    -120.681897091761     t=     1765.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29120 E=    -119.870172839096     steps=   61 RMS= 0.64703E-02 Markov E=    -120.681897091761     t=     1765.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29121 E=    -120.670928029156     steps=   78 RMS= 0.77819E-02 Markov E=    -120.681897091761     t=     1765.6
guidesymopt> initial guidesym value for identity orientation=    -20.34526372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36764095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85954991     iterations=    15 aa     0.358033       -0.948238        -1.18528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33323208     iterations=    11 aa    -0.791980         1.50955         1.42454    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44333911     iterations=    15 aa    -0.962952         2.93858        0.130348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00707099     iterations=     9 aa     -1.09204         1.43254        -1.56560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44333911     iterations=    20 aa      2.41038        -2.00069       -0.150601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71183702     iterations=    11 aa      1.61833         1.20055       -0.245021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90493051     iterations=    17 aa      1.21038        0.828777        -2.98161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45903321     iterations=    17 aa      1.24202         1.07555        -2.02079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53244042     iterations=     9 aa     -1.23589        -2.02926        -1.49252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44504376     iterations=     8 aa      1.45466        0.608638        -2.65598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85954991     iterations=    13 aa     0.204171        -1.03379        -1.48633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44735078     iterations=    10 aa    -0.772242         1.95799        -1.26851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44333911     iterations=    17 aa    -0.106295       -0.546644E-02    -1.53854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71183702     iterations=     9 aa     0.189896         2.09742        0.812833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44238653     iterations=     8 aa      2.55439        0.596177        -1.63081    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36764095     iterations=     9 aa     -1.59609        -1.39823       -0.114902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90493051     iterations=    19 aa      2.44367        0.388250         1.03643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00707099     iterations=     9 aa    -0.232327        -1.99320         1.98720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90493051     iterations=    25 aa      2.02568        -1.01903        0.435629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71183702     iterations=     9 aa      2.10980        0.256508       -0.882320    
guidesymopt> BEST orientation guidesym value     -21.36764095     for aa      1.193684628       -0.4427324661        -2.092460721     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6709280     RMS=    0.7781891358E-02
guidesymcheck> mean and sd:         0.3793547324        0.2536297826 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3850872656        0.2630368016 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.1802450411        1.5331417818       -3.5431347014
      31        1.2169091479        1.9563322648       -3.5962121430
guidesymcheck> suggest replacing atom       31 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29122 E=     -119.8024215530 steps=   42 RMS= 0.73165E-02                               t=     1765.6
guidesymcheck> suggest replacing atom       27 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29123 E=     -119.2453057836 steps=   66 RMS= 0.76078E-02                               t=     1765.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29124 E=    -118.932399553364     steps=  147 RMS= 0.59688E-02 Markov E=    -120.670928029156     t=     1765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29125 E=    -120.669235121479     steps=   57 RMS= 0.73813E-02 Markov E=    -120.670928029156     t=     1765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29126 E=    -119.544246680329     steps=   68 RMS= 0.76337E-02 Markov E=    -120.669235121479     t=     1765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29127 E=    -120.671080873264     steps=   60 RMS= 0.68745E-02 Markov E=    -120.669235121479     t=     1765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29128 E=    -120.681278339720     steps=   51 RMS= 0.73838E-02 Markov E=    -120.671080873264     t=     1765.9
guidesymopt> initial guidesym value for identity orientation=    -20.27501035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34310079    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34310079     iterations=    11 aa     -2.28556        0.113555        -1.00219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28505345     iterations=    10 aa     -2.75656       -0.408086        -1.24669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86144394     iterations=    12 aa    -0.131761E-01    0.989746        -1.29984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44011049     iterations=     7 aa    -0.677030         1.77112         1.92480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30166859     iterations=     6 aa     -2.39097        0.323364       -0.270452    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34310079     iterations=    10 aa     -1.03201        -1.85066        0.279926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59089601     iterations=    12 aa    -0.618575       -0.341996       -0.671531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99960903     iterations=    12 aa    -0.740755        -1.63615         1.62051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86144394     iterations=     9 aa      2.39910        0.960213         1.20121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35194225     iterations=    10 aa      2.91443        0.921345       -0.644878E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87351820     iterations=     7 aa     0.483507         2.46261        -1.22701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87351820     iterations=    12 aa     -1.46095         1.62882       -0.301862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86144394     iterations=    16 aa     0.137182         1.01810        -1.56802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68308605     iterations=    11 aa      1.09518         1.87711         1.36799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48748105     iterations=    14 aa      2.21202        0.133807        -2.21794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86144394     iterations=    13 aa     0.140639        -2.31959       -0.697548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87351820     iterations=    10 aa    -0.560464        -1.23221        -2.54244    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34310079     iterations=     8 aa     0.158923         1.08265         1.08059    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34310079     iterations=     9 aa     -1.81685        -1.10162       -0.337661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59914780     iterations=     9 aa      1.02590         2.09570        0.421694    
guidesymopt> BEST orientation guidesym value     -21.34310079     for aa     -2.285560157        0.1135550851        -1.002192153     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6812783     RMS=    0.7383849418E-02
guidesymcheck> mean and sd:         0.3771328203        0.2693303219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3863152764        1.3863152764       -3.6030461690
guidesymcheck> mean and sd:         0.3695892105        0.2507158671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.1648072868        1.6983578775       -3.4966419252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29129 E=    -118.611996493302     steps=   84 RMS= 0.71404E-02 Markov E=    -120.681278339720     t=     1766.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29130 E=    -120.675156379886     steps=  140 RMS= 0.66651E-02 Markov E=    -120.681278339720     t=     1766.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.27753041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34141651    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90034099     iterations=    10 aa     -2.11863        0.570694        0.369190    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.34141651     iterations=    14 aa    -0.204079        -2.18377        0.755926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62160436     iterations=    11 aa    -0.441562        0.490482       -0.852386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56645803     iterations=    11 aa     -2.21672        0.694520         1.22000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53467143     iterations=    11 aa    -0.531143E-01    0.302761         1.87301    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50227823     iterations=     7 aa      1.62869       -0.106655        -1.15809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53467143     iterations=    17 aa      2.54887        -1.85312        0.414357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69519032     iterations=    14 aa     0.363741E-01     2.14362        0.874812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90034099     iterations=    17 aa     0.807016         2.44857        -1.31175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87508010     iterations=    12 aa     0.393042        -2.23555       -0.593450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90034099     iterations=     7 aa     0.749349       -0.620544       -0.191490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37187967     iterations=     8 aa     0.576231        0.383290        -1.55696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58111454     iterations=    11 aa     -1.85023        0.732328         1.76108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69519032     iterations=    13 aa    -0.121340        -1.18015         1.11230    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34141651     iterations=    10 aa     0.277205         1.04552        0.861705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57804981     iterations=     7 aa      2.30447       -0.410963         1.18449    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.34141651     iterations=    12 aa     -2.04825       -0.680930       -0.611160    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34141651     iterations=     8 aa      1.05809        0.291912        -1.02328    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34141651     iterations=    13 aa     0.653376        0.815395        0.108613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59729509     iterations=    11 aa    -0.833262        -1.90039       -0.900511E-01
guidesymopt> BEST orientation guidesym value     -21.34141651     for aa    -0.2040786742        -2.183774432        0.7559264112     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6751564     RMS=    0.6665142369E-02
guidesymcheck> mean and sd:         0.3801474298        0.2722295777 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.2739968266        1.2739968266       -3.5113498580
      31        1.3950036262        1.3950036262       -3.6036245912
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29131 E=     -119.3275007320 steps=   52 RMS= 0.64271E-02                               t=     1766.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29132 E=     -119.4874081235 steps=   58 RMS= 0.77826E-02                               t=     1766.2
guidesymcheck> mean and sd:         0.3782735879        0.2700762537 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3050218335        1.4810323991       -3.5031295335
      49        1.3381079515        2.6121047781       -2.8614598203
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29133 E=     -120.5910796887 steps=   76 RMS= 0.47305E-02                               t=     1766.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29134 E=     -119.3462474259 steps=   62 RMS= 0.66354E-02                               t=     1766.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29135 E=    -119.632919570679     steps=  102 RMS= 0.69514E-02 Markov E=    -120.675156379886     t=     1766.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29136 E=    -120.672304200170     steps=   90 RMS= 0.69025E-02 Markov E=    -120.675156379886     t=     1766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29137 E=    -118.693273751364     steps=   99 RMS= 0.75998E-02 Markov E=    -120.672304200170     t=     1766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29138 E=    -119.630236619641     steps=  115 RMS= 0.72876E-02 Markov E=    -120.672304200170     t=     1766.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29139 E=    -119.662163598303     steps=   70 RMS= 0.67941E-02 Markov E=    -120.672304200170     t=     1766.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29140 E=    -120.033762085342     steps=  111 RMS= 0.65283E-02 Markov E=    -120.672304200170     t=     1766.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29141 E=    -119.678073921565     steps=   88 RMS= 0.69710E-02 Markov E=    -120.672304200170     t=     1766.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29142 E=    -120.517036760476     steps=   71 RMS= 0.68802E-02 Markov E=    -120.672304200170     t=     1766.7
guidesymopt> initial guidesym value for identity orientation=    -20.44788325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44641387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65000881     iterations=     9 aa     -1.13254         1.77430        0.407543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55468693     iterations=    13 aa     -2.04141         1.80260       -0.679050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68577439     iterations=     5 aa     -1.80557       -0.749224        -1.74996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53410798     iterations=    10 aa    -0.270466       -0.251114       -0.705695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80546349     iterations=    12 aa    -0.670910         1.22942        -1.83764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80564463     iterations=    12 aa    -0.808558E-01   -0.927157         1.48025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78172772     iterations=     7 aa      1.32037         2.13230        0.155858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68577439     iterations=     8 aa     -1.29829         1.09449         1.33036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02584146     iterations=    14 aa     -1.74964         1.73713         1.64426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78825638     iterations=    12 aa     0.562664         1.77201       -0.246588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75914063     iterations=    11 aa     0.755152         1.28881        -1.49131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53410798     iterations=    21 aa     0.753497E-02   -0.375754        0.960522    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44641387     iterations=    15 aa     0.997754        0.425781       -0.779684    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44641387     iterations=    14 aa     0.928606        -2.21226         1.26471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75914063     iterations=     6 aa    -0.755331E-01     1.34315       -0.523135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78825638     iterations=    12 aa     0.981709         1.61721       -0.574164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68577439     iterations=    15 aa     0.911310        -1.40876        0.856949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65000881     iterations=     9 aa      1.46014        0.101024         2.45753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02584146     iterations=    10 aa     -1.44975        0.817284        -2.44921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66585689     iterations=    10 aa    -0.190487         1.62515       -0.906600E-01
guidesymopt> BEST orientation guidesym value     -21.44641387     for aa    -0.8741450657         1.143815827         2.432889180     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5170368     RMS=    0.6880181916E-02
guidesymcheck> mean and sd:         0.4021722735        0.3508823246 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.4833616191        1.4833616191       -3.3445335659
      31        1.8504412474        1.8504412474       -3.6535219281
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29143 E=     -119.6723757836 steps=   56 RMS= 0.72716E-02                               t=     1766.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29144 E=     -119.6159830119 steps=  122 RMS= 0.59168E-02                               t=     1766.8
guidesymcheck> mean and sd:         0.3865627875        0.2873833056 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.3146588416        3.1651000889       -3.5950777262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29145 E=    -119.614227603185     steps=   65 RMS= 0.75003E-02 Markov E=    -120.517036760476     t=     1766.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29146 E=    -119.431923505368     steps=  152 RMS= 0.73324E-02 Markov E=    -120.517036760476     t=     1766.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29147 E=    -119.683516464138     steps=  115 RMS= 0.73120E-02 Markov E=    -120.517036760476     t=     1767.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29148 E=    -120.517211765290     steps=   59 RMS= 0.60687E-02 Markov E=    -120.517036760476     t=     1767.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29149 E=    -119.514956365089     steps=   61 RMS= 0.60756E-02 Markov E=    -120.517211765290     t=     1767.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29150 E=    -120.516989293586     steps=   61 RMS= 0.66550E-02 Markov E=    -120.517211765290     t=     1767.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29151 E=    -119.457168521737     steps=   72 RMS= 0.63635E-02 Markov E=    -120.516989293586     t=     1767.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29152 E=    -119.212267288191     steps=  164 RMS= 0.74469E-02 Markov E=    -120.516989293586     t=     1767.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29153 E=    -119.854736006148     steps=   68 RMS= 0.59710E-02 Markov E=    -120.516989293586     t=     1767.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29154 E=    -120.013995382962     steps=  110 RMS= 0.72588E-02 Markov E=    -120.516989293586     t=     1767.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29155 E=    -120.671573604975     steps=   56 RMS= 0.64395E-02 Markov E=    -120.516989293586     t=     1767.4
guidesymopt> initial guidesym value for identity orientation=    -20.34406584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37122637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57884655     iterations=    10 aa    -0.705710        0.820722        0.658744    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37122637     iterations=    13 aa     0.344834         1.01392        0.773131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07370190     iterations=    11 aa    -0.915833         1.58042        -1.73234    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37122637     iterations=     7 aa      1.07506        0.237272        -1.08266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89941445     iterations=    11 aa     -2.20296       -0.893510         1.04927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74326711     iterations=    13 aa     -1.11204        0.615581       -0.873978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75411395     iterations=     5 aa     -1.36063         1.13925         1.35148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41985981     iterations=    11 aa     0.940273         1.13282       -0.447017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99057184     iterations=    15 aa      1.14882        0.892004        -2.90311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36486485     iterations=     9 aa     -1.63866        0.582903       -0.233837E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07370190     iterations=    11 aa     0.368529         2.00685         1.87822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79570200     iterations=    14 aa      1.07358       -0.954845         2.84929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99057184     iterations=    18 aa      1.70254        -1.42386        0.171485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40866882     iterations=    11 aa      1.12542         2.51796       -0.288069    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37122637     iterations=     9 aa      1.21022       -0.332865        -1.93555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45048913     iterations=    16 aa    -0.391290         3.11383       -0.918665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99057184     iterations=    17 aa    -0.699719E-01    0.989022        -1.19750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78416176     iterations=    14 aa      1.92201        0.738042       -0.575094    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37122637     iterations=    11 aa     0.739698        0.733014       -0.642325E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37122637     iterations=     9 aa     0.151804         1.09418         1.11432    
guidesymopt> BEST orientation guidesym value     -21.37122637     for aa     0.7396976964        0.7330137747       -0.6423252823E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6715736     RMS=    0.6439500027E-02
guidesymcheck> mean and sd:         0.3926192429        0.3105461145 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       9        1.3724889699        1.3724889699       -3.3543365422
      49        1.4076970182        1.4076970182       -3.4404468409
      31        1.5272614602        1.5272614602       -3.5966764704
guidesymcheck> suggest replacing atom       31 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29156 E=     -119.5592371886 steps=   55 RMS= 0.69518E-02                               t=     1767.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29157 E=     -119.4597512053 steps=   58 RMS= 0.73917E-02                               t=     1767.5
guidesymcheck> mean and sd:         0.3929778616        0.2839709514 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29158 E=    -119.643946593566     steps=   76 RMS= 0.79709E-02 Markov E=    -120.671573604975     t=     1767.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29159 E=    -120.679019526100     steps=   69 RMS= 0.73778E-02 Markov E=    -120.671573604975     t=     1767.6
guidesymopt> initial guidesym value for identity orientation=    -20.29656456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75169753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53945271     iterations=    11 aa     0.514824       -0.715021       -0.141919    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07306086     iterations=     9 aa      1.53736       -0.638346       -0.732586    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07306086     iterations=    14 aa      1.52208       -0.692110       -0.782662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64987618     iterations=    11 aa     0.503561        -1.25938        0.932413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95402086     iterations=    17 aa    -0.513095        0.781106       -0.305174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74975117     iterations=     8 aa     0.435178        -1.33767         1.61883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43556832     iterations=    13 aa     0.258330        0.108645       -0.837497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39722620     iterations=    13 aa     0.454893       -0.275438         1.99213    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32267388     iterations=    10 aa     -1.58502        0.714587       -0.125308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39722620     iterations=    18 aa     0.545842E-01   -0.443727        0.219688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74975117     iterations=    14 aa      2.12912        -1.28971        -1.74781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64987618     iterations=    10 aa      2.19363        0.379629        -1.59168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95402086     iterations=    18 aa      1.41766        -1.69743       -0.555586E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34605849     iterations=     8 aa     0.303528         1.02516        0.829399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41990748     iterations=     9 aa     -2.67445        0.826629        0.469028E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91774596     iterations=    20 aa    -0.261235         2.32348       -0.960829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43556832     iterations=    15 aa     -2.88176       -0.453088       -0.245942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74975117     iterations=    11 aa     0.232699        -1.33376         1.38368    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94644793     iterations=    15 aa    -0.283926E-01     1.08318        -1.47250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91774596     iterations=    15 aa     -2.13792        0.472195        0.418793    
guidesymopt> BEST orientation guidesym value     -21.34605849     for aa     0.3035275372         1.025156696        0.8293986272     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6790195     RMS=    0.7377824127E-02
guidesymcheck> mean and sd:         0.3925175730        0.3223032082 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        1.3944560614        1.3944560614       -3.5412084250
       9        1.3987622124        1.3987622124       -3.3549524150
      31        1.5610567634        1.5610567634       -3.6087239705
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29160 E=     -119.7569984887 steps=   50 RMS= 0.73090E-02                               t=     1767.7
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29161 E=     -119.8323008964 steps=   65 RMS= 0.52946E-02                               t=     1767.7
guidesymcheck> mean and sd:         0.3810832541        0.2747962032 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29162 E=    -119.934554684172     steps=   74 RMS= 0.69557E-02 Markov E=    -120.679019526100     t=     1767.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29163 E=    -118.427953680873     steps=  126 RMS= 0.55487E-02 Markov E=    -120.679019526100     t=     1767.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29164 E=    -120.221768534829     steps=  179 RMS= 0.56159E-02 Markov E=    -120.679019526100     t=     1767.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29165 E=    -120.282374585905     steps=   76 RMS= 0.64368E-02 Markov E=    -120.679019526100     t=     1767.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29166 E=    -120.284180811134     steps=  115 RMS= 0.60713E-02 Markov E=    -120.679019526100     t=     1768.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29167 E=    -120.677936547234     steps=   55 RMS= 0.75825E-02 Markov E=    -120.679019526100     t=     1768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29168 E=    -120.670679289398     steps=   58 RMS= 0.79862E-02 Markov E=    -120.677936547234     t=     1768.1
guidesymopt> initial guidesym value for identity orientation=    -20.33130477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36599633    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42969543     iterations=    14 aa     0.107526         2.71489       -0.786288E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71020659     iterations=     7 aa      1.09645         1.30453        -1.03753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00591203     iterations=    14 aa     0.676023         1.03367        -2.36738    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36599633     iterations=    11 aa     -2.09813       -0.578892       -0.648943    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36599633     iterations=    14 aa     0.399032        -2.27412         1.04938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49544116     iterations=    14 aa      3.45598        0.275728       -0.284937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72332816     iterations=    14 aa    -0.770117        -1.23676       -0.823420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72332816     iterations=    10 aa    -0.372400         1.71255        0.398564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00591203     iterations=    15 aa      1.31104        -1.77973       -0.102459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79637975     iterations=    11 aa     -1.06920        0.793621        -2.63342    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70087709     iterations=     8 aa    -0.337597       -0.949932         3.06065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00591203     iterations=    13 aa      2.09994       -0.829587        0.512376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42969543     iterations=     9 aa     -2.10268         1.85009        0.416435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38241059     iterations=     9 aa    -0.215629        0.824104        0.360016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07149058     iterations=     7 aa      1.25281        -1.28688        -1.33379    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36599633     iterations=    11 aa    -0.152502        -2.20929        0.794511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93795387     iterations=    11 aa     -2.04006        -1.47451         1.23996    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36599633     iterations=    12 aa     -2.04272       -0.705545       -0.576681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49241450     iterations=    13 aa    -0.113717        0.303615         2.20601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61529960     iterations=     9 aa    -0.671284        0.845171        0.601540    
guidesymopt> BEST orientation guidesym value     -21.36599633     for aa     -2.042722032       -0.7055450399       -0.5766811235     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6706793     RMS=    0.7986225517E-02
guidesymcheck> mean and sd:         0.3823562018        0.2688423255 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3931332733        0.3081525918 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4150460435        1.5252474622       -3.3509863733
      31        1.4735475109        2.6322854931       -3.5989925470
guidesymcheck> suggest replacing atom       31 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29169 E=     -119.8161607812 steps=   84 RMS= 0.71905E-02                               t=     1768.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29170 E=     -119.4597014908 steps=   72 RMS= 0.76857E-02                               t=     1768.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29171 E=    -119.766160524142     steps=   76 RMS= 0.60936E-02 Markov E=    -120.670679289398     t=     1768.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29172 E=    -119.501097299816     steps=   87 RMS= 0.73897E-02 Markov E=    -120.670679289398     t=     1768.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29173 E=    -119.916424519948     steps=   97 RMS= 0.56631E-02 Markov E=    -120.670679289398     t=     1768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29174 E=    -120.544175906561     steps=  168 RMS= 0.54386E-02 Markov E=    -120.670679289398     t=     1768.5
guidesymopt> initial guidesym value for identity orientation=    -20.42534181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97247011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51449688     iterations=    13 aa    -0.243243E-01   -0.816034E-01    0.869072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29698633     iterations=    11 aa     -1.20156        -1.71620         1.54960    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97247011     iterations=    14 aa    -0.949550         2.38625         1.14677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32382171     iterations=    13 aa    -0.697162        0.656405        -1.87572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82194528     iterations=    15 aa      1.78016        -1.34773        0.302044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70064405     iterations=    11 aa      1.65498       -0.508762E-01   -0.105778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70064405     iterations=    11 aa     -1.31320       -0.810525        0.825475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16368490     iterations=    14 aa      1.35598        0.786445        -1.12515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89604796     iterations=     9 aa     0.331459       -0.994674        -1.15038    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12251971     iterations=     9 aa     0.827087        -2.29386         1.25180    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12251971     iterations=    10 aa      1.13379       -0.517913E-01    -1.46325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97247011     iterations=     9 aa    -0.875108         2.39734         1.12577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15262171     iterations=    18 aa      2.02123        -1.24552         1.61985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75479824     iterations=    13 aa     0.146636         2.44411       -0.800652    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59022132     iterations=    12 aa      2.43689       -0.280387        -2.18764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16155820     iterations=     9 aa     -1.41275        -2.08986       -0.500954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42349160     iterations=     9 aa     0.747356         1.26589        -1.17234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35895674     iterations=     5 aa     0.640815        -2.52799       -0.813191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45130440     iterations=     9 aa     0.973572        0.729428        0.739111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47419836     iterations=    15 aa     -2.71266        0.951405       -0.416870    
guidesymopt> BEST orientation guidesym value     -21.12251971     for aa     0.8270867195        -2.293863818         1.251799350     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5441759     RMS=    0.5438633153E-02
guidesymcheck> mean and sd:         0.3948801862        0.2555256206 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4143982548        0.2967586857 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29175 E=    -119.665139187694     steps=  138 RMS= 0.78174E-02 Markov E=    -120.544175906561     t=     1768.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29176 E=    -118.721875522463     steps=  154 RMS= 0.67244E-02 Markov E=    -120.544175906561     t=     1768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29177 E=    -118.969762485725     steps=   77 RMS= 0.77044E-02 Markov E=    -120.544175906561     t=     1768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29178 E=    -119.862802678261     steps=   64 RMS= 0.78602E-02 Markov E=    -120.544175906561     t=     1768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29179 E=    -120.399884368850     steps=   73 RMS= 0.63789E-02 Markov E=    -120.544175906561     t=     1768.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29180 E=    -119.144369134871     steps=  105 RMS= 0.58175E-02 Markov E=    -120.544175906561     t=     1768.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29181 E=    -120.034183659572     steps=   87 RMS= 0.72283E-02 Markov E=    -120.544175906561     t=     1768.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29182 E=    -118.668286391859     steps=   95 RMS= 0.73352E-02 Markov E=    -120.544175906561     t=     1769.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29183 E=    -119.262137758139     steps=   73 RMS= 0.68461E-02 Markov E=    -120.544175906561     t=     1769.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29184 E=    -120.061556807334     steps=   89 RMS= 0.78851E-02 Markov E=    -120.544175906561     t=     1769.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29185 E=    -120.041043138906     steps=   72 RMS= 0.42284E-02 Markov E=    -120.544175906561     t=     1769.1
guidesymopt> initial guidesym value for identity orientation=    -20.45720189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94188730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00438921     iterations=    10 aa      2.06743        0.889467       -0.435125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38051025     iterations=    15 aa     -1.74944        -1.58914        0.263289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47409687     iterations=     8 aa     0.331904        -2.67679       -0.854816    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00438921     iterations=    21 aa     -1.07023        0.644388        -2.43817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24337703     iterations=     9 aa      2.02973        0.650247        0.455445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77535435     iterations=    14 aa      1.09531        -1.89695       -0.343288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28119876     iterations=    19 aa    -0.563310       -0.788136E-01    -2.22822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55436324     iterations=     8 aa     0.224538        -1.52548         1.67287    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00438921     iterations=    13 aa      2.36473       -0.117505E-01   -0.854411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69506584     iterations=    12 aa      1.49677       -0.840746       -0.775259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27781450     iterations=     9 aa     0.268011       -0.518600       -0.892125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79967160     iterations=    12 aa    -0.977325        0.191752         1.32114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42983381     iterations=    17 aa    -0.364372        -1.67953       -0.264474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90352716     iterations=     9 aa     0.994252        0.205199E-02     1.51726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43951117     iterations=    21 aa    -0.202343         1.30536       -0.436438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28119876     iterations=    14 aa    -0.376206         2.68983        0.263971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46402370     iterations=    13 aa    -0.110300E-01   -0.147158E-01     1.14269    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17244106     iterations=     9 aa    -0.721204         1.09893         2.30227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36472660     iterations=    12 aa     0.365347       -0.974531        0.273386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55436324     iterations=     5 aa      1.97470       -0.523704        -1.31199    
guidesymopt> BEST orientation guidesym value     -21.17244106     for aa    -0.7212044073         1.098928407         2.302271432     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0410431     RMS=    0.4228357179E-02
guidesymcheck> mean and sd:         0.4445993589        0.4123889105 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.8147760301        1.8147760301       -3.3909671491
      33        2.3666621127        2.3666621127       -3.4031838644
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29186 E=     -119.5325251130 steps=   74 RMS= 0.76912E-02                               t=     1769.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29187 E=     -118.8715972205 steps=   76 RMS= 0.78679E-02                               t=     1769.2
guidesymcheck> mean and sd:         0.4119200616        0.3304140116 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5316516428        3.8983137555       -3.4223493816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29188 E=    -119.325544025035     steps=  112 RMS= 0.76051E-02 Markov E=    -120.041043138906     t=     1769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29189 E=    -118.820293940337     steps=   94 RMS= 0.77060E-02 Markov E=    -120.041043138906     t=     1769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29190 E=    -118.480043445755     steps=  141 RMS= 0.71688E-02 Markov E=    -120.041043138906     t=     1769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29191 E=    -119.390581955359     steps=   80 RMS= 0.76214E-02 Markov E=    -120.041043138906     t=     1769.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29192 E=    -120.040062841284     steps=   71 RMS= 0.71220E-02 Markov E=    -120.041043138906     t=     1769.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29193 E=    -119.840749166837     steps=   63 RMS= 0.60585E-02 Markov E=    -120.040062841284     t=     1769.6
guidesymopt> initial guidesym value for identity orientation=    -20.40042164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93825042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93825042     iterations=    15 aa      1.02311        0.263600         2.10090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28848340     iterations=    10 aa      1.27553        -2.28856        0.137329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78516802     iterations=    19 aa     0.153933       -0.848504         1.63385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21463478     iterations=     9 aa    -0.185330       -0.745354       -0.654329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58990190     iterations=    17 aa      1.43250        0.755652        0.703329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42270067     iterations=    19 aa     -1.45606        0.192109        -1.43371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78516802     iterations=    13 aa    -0.922989        0.290652        -2.24007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78516802     iterations=    24 aa      1.36776         1.94705        0.686113E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23944931     iterations=    11 aa     0.270032       -0.366190        -2.62900    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10238023     iterations=    13 aa    -0.133193         1.10968         1.54823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43580911     iterations=    11 aa    -0.954298        -1.51272       -0.495601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56344507     iterations=     7 aa     -1.71249        0.985969         1.35298    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10238023     iterations=    10 aa      1.09925        0.476319E-01    -1.44296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93825042     iterations=    28 aa     0.926526         2.36601        -1.01129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23061287     iterations=    10 aa     -2.05743        0.761021       -0.495182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78516802     iterations=    12 aa     0.298190         2.42687        0.522900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43580911     iterations=    11 aa     0.453940         1.30561       -0.191107    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10238023     iterations=    16 aa     -1.34517        -1.67235        0.655075E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41785931     iterations=    10 aa     0.157970E-01   -0.421197E-01    -1.08528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76387370     iterations=     8 aa     0.761014E-01    0.954723        -1.29333    
guidesymopt> BEST orientation guidesym value     -21.10238023     for aa     -1.345165877        -1.672354763        0.6550751496E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8407492     RMS=    0.6058461464E-02
guidesymcheck> mean and sd:         0.4037969196        0.3013887227 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3961725896        0.3097354026 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.4470698137        1.6596723842       -3.2711536620
       9        1.6780658551        2.0717488945       -3.4121978915
guidesymcheck> suggest replacing atom        9 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29194 E=     -120.2202540649 steps=   78 RMS= 0.58221E-02                               t=     1769.7
guidesymcheck> suggest replacing atom       26 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29195 E=     -119.1343213277 steps=   81 RMS= 0.65431E-02                               t=     1769.7
guidesymcheck> new minimum improves the energy from     -119.8407492     to     -120.2202541    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29196 E=    -119.967020251971     steps=  120 RMS= 0.64895E-02 Markov E=    -120.220254064888     t=     1769.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.45180853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51206637    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21703311     iterations=    12 aa     -1.36865        -1.66888        0.750865E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21703311     iterations=     9 aa      1.10063       -0.240315E-01    -1.53024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01194476     iterations=    15 aa     0.456669         2.41699       -0.941565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95108216     iterations=    16 aa     0.873133        -3.13931        -1.54603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34280474     iterations=    12 aa    -0.607919       -0.421860         1.69847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51099409     iterations=    15 aa      1.55935        0.517870        -1.66249    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21703311     iterations=    20 aa     -1.81177        0.667740         3.31924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39927810     iterations=     9 aa     -1.99834        0.303177E-01     2.01846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49458190     iterations=    11 aa      2.41794         1.92251        0.343466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86436083     iterations=     9 aa      2.43806       -0.537158       -0.854435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43994218     iterations=     7 aa    -0.936669        0.438158       -0.268920E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21703311     iterations=    10 aa     0.724115        0.667831       -0.135838    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21703311     iterations=    12 aa     0.968617        -1.37616        -3.07291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95108216     iterations=    15 aa    -0.655415       -0.747719        0.137644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51099409     iterations=    14 aa     -1.02627        -1.44319       -0.584888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01194476     iterations=    15 aa      1.03663        0.371410         2.13308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01194476     iterations=    15 aa     0.968572       -0.507706E-01     1.41599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58937495     iterations=    13 aa     -2.94065       -0.158971        -1.30244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80787145     iterations=     8 aa      2.37972        0.475597         1.01384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51206637     iterations=    10 aa     0.855852        -3.02405        0.100286    
guidesymopt> BEST orientation guidesym value     -21.21703311     for aa     0.9686165635        -1.376155652        -3.072914326     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9670203     RMS=    0.6489540395E-02
guidesymcheck> mean and sd:         0.3980752862        0.2936291201 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4073423896        0.3204846297 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5103088387        2.3600401847       -3.3337583991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29197 E=    -120.146856576261     steps=   84 RMS= 0.63737E-02 Markov E=    -119.967020251971     t=     1769.9
guidesymopt> initial guidesym value for identity orientation=    -20.49426715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56595796    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88854720     iterations=    17 aa     -1.69012         2.28028        -1.16443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40228792     iterations=     9 aa      1.37385       -0.183355         1.93561    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90899846     iterations=    13 aa      1.05639        0.950258E-01     1.70789    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27257265     iterations=     8 aa      1.12301       -0.680461E-01    -1.59716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36501595     iterations=     8 aa      1.26682         1.68184        -1.99871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92938741     iterations=    11 aa     0.577729        -1.24487         2.35064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92938741     iterations=    26 aa    -0.253468         2.33626         1.12278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56595796     iterations=    12 aa     -2.60272         1.63226       -0.881763E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64922601     iterations=     9 aa     -1.23373        -1.56830         1.56830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88854720     iterations=    12 aa     -1.39164        -1.94967        0.393408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90899846     iterations=     9 aa     0.669897         2.36012        -1.03227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88854720     iterations=    15 aa     0.669066E-01    0.906005         1.80053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36501595     iterations=     9 aa     -1.76591       -0.214323E-01     1.25564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64922601     iterations=     7 aa     -1.61171        0.546331       -0.189632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31273987     iterations=     9 aa     -2.50661        -1.35456        0.572272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31976829     iterations=    11 aa     0.974447         2.61971         1.55149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88854720     iterations=    17 aa     0.838101       -0.267464        -1.60345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13591873     iterations=     7 aa    -0.814081         1.27513       -0.864537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44179131     iterations=     8 aa     0.861993         1.98246         1.51240    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27257265     iterations=    12 aa     -2.31358        0.644771E-01   -0.942434    
guidesymopt> BEST orientation guidesym value     -21.27257265     for aa     -2.313583601        0.6447705835E-01   -0.9424339662     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1468566     RMS=    0.6373666166E-02
guidesymcheck> mean and sd:         0.3955897636        0.3119301375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3549761457        1.3549761457       -2.9019515639
guidesymcheck> mean and sd:         0.3734315793        0.2754710832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3049003798        2.4193080027       -3.7974844321
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29198 E=    -119.757003265536     steps=  110 RMS= 0.69694E-02 Markov E=    -120.146856576261     t=     1769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29199 E=    -119.198147163944     steps=  122 RMS= 0.79945E-02 Markov E=    -120.146856576261     t=     1770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29200 E=    -119.233324056362     steps=   94 RMS= 0.74173E-02 Markov E=    -120.146856576261     t=     1770.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29201 E=    -119.567240707896     steps=  123 RMS= 0.71601E-02 Markov E=    -120.146856576261     t=     1770.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29202 E=    -119.803529276897     steps=  109 RMS= 0.73093E-02 Markov E=    -120.146856576261     t=     1770.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29203 E=    -120.041669942038     steps=  119 RMS= 0.78467E-02 Markov E=    -120.146856576261     t=     1770.3
guidesymopt> initial guidesym value for identity orientation=    -20.50165705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58411604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42775731     iterations=    13 aa      1.86052       -0.717089         1.80510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32386054     iterations=    14 aa     -2.60886        -1.18970        0.515697    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79932137     iterations=    12 aa    -0.791965        0.481660        0.698167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27154965     iterations=    10 aa     -1.26733        -1.55433        -2.14309    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79932137     iterations=     7 aa      1.48145        -1.67527        0.819822E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31155618     iterations=    11 aa     0.382223        0.877014        -1.23530    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19110752     iterations=    11 aa      1.18557       -0.493554        -2.21652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42493679     iterations=    11 aa    -0.595518        -1.22081        0.408669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79932137     iterations=    15 aa    -0.649151        0.637104        0.271710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26782448     iterations=     8 aa      1.84548         1.11974        -1.74871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58411604     iterations=    10 aa     -2.44103        -1.81870        0.754778E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79508980     iterations=    15 aa     -1.14649        0.482672        -1.92025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79932137     iterations=     9 aa    -0.695175E-01    0.952976        -1.06837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32386054     iterations=    12 aa     0.443225        0.289916         2.25362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31170403     iterations=     7 aa     0.177367        -1.23640        0.896166    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19110752     iterations=     8 aa     0.267885         1.00137        0.848903    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19110752     iterations=    12 aa      1.15179       -0.130385        -1.72997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79508980     iterations=    17 aa     -1.11883        0.338159E-01    -1.27500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17788492     iterations=     9 aa    -0.440197         1.38456        -1.56019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79728543     iterations=    13 aa     0.259386       -0.886657       -0.799811    
guidesymopt> BEST orientation guidesym value     -21.19110752     for aa      1.151792574       -0.1303852308        -1.729969507     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0416699     RMS=    0.7846710172E-02
guidesymcheck> mean and sd:         0.3981627645        0.2919516931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4111870505        0.3282752708 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29204 E=    -119.814940501082     steps=  155 RMS= 0.67025E-02 Markov E=    -120.041669942038     t=     1770.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29205 E=    -120.557215644413     steps=  113 RMS= 0.73184E-02 Markov E=    -120.041669942038     t=     1770.5
guidesymopt> initial guidesym value for identity orientation=    -20.37406948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91179313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66360574     iterations=    23 aa     0.253970E-01    0.333391         1.73406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52227521     iterations=    12 aa      2.63283        -1.23787        -1.27184    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91179313     iterations=    13 aa    -0.250704         2.20992         1.08220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49429505     iterations=     9 aa      2.11487         2.23150        0.652616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42036877     iterations=     9 aa     0.204779        -2.20488        0.123915    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98552151     iterations=    16 aa      2.47557         1.51737        -1.46658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42036877     iterations=    20 aa      2.94143         1.20251         1.46389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62890039     iterations=    10 aa     0.623906        -1.75967         1.93132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73099123     iterations=    15 aa     0.472549         2.38230        0.637192    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98552151     iterations=     9 aa     0.203142         2.32356       -0.817873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48927377     iterations=     9 aa      1.21592         1.95098        0.696510    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.44400707     iterations=    28 aa     -2.23697         1.44891        -1.33756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73846183     iterations=    14 aa      2.38656        0.714857         1.03848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34573240     iterations=    10 aa      2.66557       -0.926834        0.939844    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.44400707     iterations=    15 aa    -0.786395         1.03910         2.51868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80250747     iterations=     7 aa     0.482106        0.346434        0.556705E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45990557     iterations=     7 aa     -1.53251        0.940108         1.95365    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49810236     iterations=     8 aa    -0.824234         1.67814        -1.77269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28613776     iterations=    11 aa    -0.966281E-01    -1.21364        -2.44572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28613776     iterations=     8 aa    -0.113611         2.58229        -1.17681    
guidesymopt> BEST orientation guidesym value     -21.44400707     for aa    -0.7863950946         1.039096214         2.518675837     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5572156     RMS=    0.7318400288E-02
guidesymcheck> mean and sd:         0.4078806487        0.3772882976 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7085162909        1.7085162909       -3.3581497774
guidesymcheck> mean and sd:         0.3827154964        0.3453971591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4698032037        1.9067963436       -3.5967656670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29206 E=    -119.566886044805     steps=   62 RMS= 0.42462E-02 Markov E=    -120.557215644413     t=     1770.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29207 E=    -118.080456496942     steps=   97 RMS= 0.69387E-02 Markov E=    -120.557215644413     t=     1770.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29208 E=    -120.097567620806     steps=   72 RMS= 0.79349E-02 Markov E=    -120.557215644413     t=     1770.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29209 E=    -119.337195254691     steps=   80 RMS= 0.62596E-02 Markov E=    -120.557215644413     t=     1770.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29210 E=    -120.205870865819     steps=   84 RMS= 0.77357E-02 Markov E=    -120.557215644413     t=     1770.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29211 E=    -119.896846527294     steps=   63 RMS= 0.79754E-02 Markov E=    -120.557215644413     t=     1770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29212 E=    -119.398933378988     steps=   92 RMS= 0.66189E-02 Markov E=    -120.557215644413     t=     1770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29213 E=    -119.344861047268     steps=   89 RMS= 0.78387E-02 Markov E=    -120.557215644413     t=     1770.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29214 E=    -120.553428684534     steps=   69 RMS= 0.64980E-02 Markov E=    -120.557215644413     t=     1770.9
guidesymopt> initial guidesym value for identity orientation=    -20.39632443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92553632    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65617457     iterations=    11 aa     0.532975         1.65463        0.897884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79379372     iterations=    15 aa     -1.14908       -0.477393         2.28862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68034838     iterations=    14 aa     -1.52007        -2.09021         1.73304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82208258     iterations=     7 aa     -2.04821        -1.51649        0.342363E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92553632     iterations=    13 aa    -0.165193         2.19740         1.03587    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01632916     iterations=    16 aa     0.590690       -0.735475       -0.708133E-04
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92553632     iterations=    21 aa    -0.503385        -1.01237        0.571827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79379372     iterations=    24 aa     0.524884        -2.16966       -0.513869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79379372     iterations=    10 aa      1.28538        -1.76738       -0.773142E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48979446     iterations=    11 aa    -0.964575        0.587751E-01   -0.827105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68034838     iterations=    12 aa     0.792216       -0.890878       -0.425840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46523021     iterations=    14 aa    -0.368007        -1.65331        0.217756E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79379372     iterations=    10 aa     -1.23968        -2.20728        -1.22843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92553632     iterations=     8 aa      2.03051        0.520302       -0.668705    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01632916     iterations=    12 aa    -0.968397         1.98591       -0.249213    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01632916     iterations=     7 aa     -1.85140         1.22477        0.345032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51016575     iterations=    18 aa      1.47689       -0.797927       -0.855561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67239044     iterations=    19 aa     0.302356       -0.247358        -2.58132    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01632916     iterations=    18 aa     -2.25574        -1.55840         1.39478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48031378     iterations=    16 aa    -0.678303        -1.65146       -0.790012    
guidesymopt> BEST orientation guidesym value     -21.01632916     for aa    -0.9683965588         1.985914950       -0.2492132933     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5534287     RMS=    0.6497995282E-02
guidesymcheck> mean and sd:         0.4422217097        0.4100152321 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.7311603245        2.7311603245       -3.8604193270
guidesymcheck> mean and sd:         0.4575112047        0.3884645710 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29215 E=    -118.584350197939     steps=   83 RMS= 0.60171E-02 Markov E=    -120.553428684534     t=     1771.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29216 E=    -119.551872735740     steps=   88 RMS= 0.54905E-02 Markov E=    -120.553428684534     t=     1771.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29217 E=    -120.537908878703     steps=   76 RMS= 0.62363E-02 Markov E=    -120.553428684534     t=     1771.1
guidesymopt> initial guidesym value for identity orientation=    -20.51841244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71948121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62920768     iterations=    25 aa     -1.69557        0.130389       -0.190988E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90682370     iterations=    10 aa     0.595985         1.07464        -2.16213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70726190     iterations=    12 aa      1.66371         1.42151        0.729073E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64599902     iterations=    17 aa     0.737370         1.23608       -0.477226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42328029     iterations=    11 aa    -0.789105        -2.39861       -0.178669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42400792     iterations=     7 aa      1.53379        -1.02994        -2.06177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62847071     iterations=    17 aa    -0.881547        0.750160        -2.58064    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90682370     iterations=    21 aa      1.98116       -0.975166        0.478054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70726190     iterations=    12 aa      1.99404        0.922761       -0.235832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71948121     iterations=     9 aa     0.814495E-01    0.129442         1.25654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71948121     iterations=    15 aa     0.516806E-01    0.154257         1.73224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51010615     iterations=     9 aa      1.81073        0.353371E-01    0.614712E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29055884     iterations=     8 aa     -1.56793        -1.55744         1.04169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47405661     iterations=    18 aa      1.17732         1.13878        -1.55841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75119422     iterations=    12 aa    -0.235867        -1.09979         1.14333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35135157     iterations=     8 aa     -1.99398        -2.27894        0.742854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71955932     iterations=    13 aa    -0.142686        0.184200       -0.714723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62920768     iterations=    12 aa     0.226583         2.01370         2.30531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41755117     iterations=     8 aa      1.00653        0.490678        0.305351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44015497     iterations=     8 aa     -1.19323        -1.03748       -0.388736    
guidesymopt> BEST orientation guidesym value     -20.90682370     for aa      1.981162180       -0.9751660869        0.4780537449     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5379089     RMS=    0.6236308218E-02
guidesymcheck> mean and sd:         0.4857589187        0.3104635044 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5215636088        0.3517203224 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29218 E=    -119.821776811052     steps=  116 RMS= 0.66601E-02 Markov E=    -120.537908878703     t=     1771.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29219 E=    -119.695097255716     steps=   63 RMS= 0.63165E-02 Markov E=    -120.537908878703     t=     1771.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29220 E=    -119.907958947111     steps=  130 RMS= 0.64099E-02 Markov E=    -120.537908878703     t=     1771.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29221 E=    -119.966235110939     steps=   89 RMS= 0.63304E-02 Markov E=    -120.537908878703     t=     1771.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29222 E=    -118.773405521762     steps=  109 RMS= 0.70274E-02 Markov E=    -120.537908878703     t=     1771.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29223 E=    -120.119500589483     steps=   89 RMS= 0.68155E-02 Markov E=    -120.537908878703     t=     1771.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29224 E=    -119.891598939529     steps=   75 RMS= 0.61759E-02 Markov E=    -120.537908878703     t=     1771.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29225 E=    -120.239749670042     steps=  108 RMS= 0.74826E-02 Markov E=    -120.537908878703     t=     1771.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29226 E=    -119.605891811476     steps=   71 RMS= 0.64107E-02 Markov E=    -120.537908878703     t=     1771.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29227 E=    -120.581341218824     steps=   91 RMS= 0.77250E-02 Markov E=    -120.537908878703     t=     1771.7
guidesymopt> initial guidesym value for identity orientation=    -20.44731381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57062680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45833059     iterations=    16 aa     0.885950         1.57949         1.52762    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87232019     iterations=    11 aa     -1.30916        0.567914        -2.07525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.57062680     iterations=     9 aa     -2.40441        0.219186       -0.958069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54302324     iterations=     7 aa    -0.788814        -1.52243       -0.366666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68116491     iterations=    11 aa     0.790491E-01    0.144336         1.36576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91717215     iterations=     8 aa     -1.50436        -2.11151        -1.30382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66845844     iterations=    12 aa     0.312257         2.43936        0.699405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47600508     iterations=    14 aa     0.746881E-01     1.41609       -0.274996    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.57062680     iterations=    11 aa      1.08415       -0.302885        -2.02129    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.57062680     iterations=     8 aa     0.521146        -2.37180        0.986053    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46618645     iterations=    29 aa     -1.27060        0.394904       -0.512553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40990292     iterations=     8 aa     0.240553        0.605388       -0.541850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91717215     iterations=     7 aa     -1.01102        -2.25686        -1.15389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17392594     iterations=    15 aa     0.496444       -0.800472       -0.187290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47600508     iterations=    10 aa     -1.20899        -1.44423        -1.16416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66845844     iterations=    14 aa     0.458405         2.39673        0.645593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48034631     iterations=     6 aa     0.574148E-01   -0.730521E-01     2.51741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87232019     iterations=    13 aa      1.98758        0.557446       -0.651770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17392594     iterations=    17 aa     -2.21979        0.595005        0.709210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40927102     iterations=    12 aa    -0.412997         1.20743         1.24741    
guidesymopt> BEST orientation guidesym value     -21.57062680     for aa      1.088621491       -0.3725829846        -2.122234830     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5813412     RMS=    0.7725030072E-02
guidesymcheck> mean and sd:         0.3860142575        0.3659150737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7092793689        1.7092793689       -3.4055299614
guidesymcheck> mean and sd:         0.3606076035        0.3276441034 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6075289374        2.2043797696       -3.6190709949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29228 E=    -120.615151268254     steps=   79 RMS= 0.76157E-02 Markov E=    -120.581341218824     t=     1771.8
guidesymopt> initial guidesym value for identity orientation=    -20.33488316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86583683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44224361     iterations=     9 aa     -1.32335        -1.17654       -0.906497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76711793     iterations=    17 aa      1.55580         2.68833         1.50529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43354035     iterations=    10 aa    -0.644640        0.815896         1.23826    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86583683     iterations=    18 aa    -0.888786         2.18454         1.37006    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03303913     iterations=     9 aa     0.891381       -0.399423        0.905223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77901905     iterations=     8 aa     0.494677        0.384487        0.931891E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44224361     iterations=     7 aa    -0.323136E-01    -1.69520        0.320031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86583683     iterations=    12 aa      1.83733        0.893019       -0.416913    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38735435     iterations=    27 aa    -0.266208         1.06755         1.81540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03303913     iterations=     9 aa     0.618210       -0.709369        0.106875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59824178     iterations=    28 aa    -0.365623         3.40682        0.465701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03303913     iterations=    13 aa      1.60430         2.06613        -1.28770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86583683     iterations=     8 aa    -0.757956       -0.830402        0.865443E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03303913     iterations=    14 aa      1.39934         2.14743        -1.23065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40239999     iterations=     8 aa    -0.558542        -1.29008       -0.896914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75654685     iterations=    17 aa    -0.311830        -2.42369       -0.962275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44224361     iterations=     9 aa     -1.27462         1.14958         1.68827    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38735435     iterations=    10 aa    -0.154207E-01     1.03006         1.40279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66943747     iterations=     8 aa    -0.882760        0.584360        -2.40753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75654685     iterations=    18 aa      2.32737         1.07707         1.15240    
guidesymopt> BEST orientation guidesym value     -21.38735435     for aa    -0.2662083022         1.067554142         1.815396773     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6151513     RMS=    0.7615710720E-02
guidesymcheck> mean and sd:         0.4103364426        0.3915389661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6834518822        1.6834518822       -3.4453807042
guidesymcheck> mean and sd:         0.3824027579        0.3508205715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5346161938        2.0589863708       -3.5988038584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29229 E=    -119.826994515576     steps=   98 RMS= 0.49734E-02 Markov E=    -120.615151268254     t=     1771.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29230 E=    -119.408642376051     steps=   95 RMS= 0.67450E-02 Markov E=    -120.615151268254     t=     1771.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29231 E=    -120.588677310290     steps=   64 RMS= 0.74206E-02 Markov E=    -120.615151268254     t=     1772.0
guidesymopt> initial guidesym value for identity orientation=    -20.40886995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88011704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08106236     iterations=    13 aa    -0.969638         1.98187       -0.233228    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45014445     iterations=     7 aa     0.754968        0.563419       -0.338991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63344536     iterations=     6 aa     -1.82571        -1.51204         1.55126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54532484     iterations=     7 aa     0.341833         2.42699         1.07064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08106236     iterations=     8 aa     0.729604E-01     2.30583       -0.755056    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45014445     iterations=    10 aa     -1.46343        -1.64883        0.230116E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69463064     iterations=     9 aa    -0.300858E-01    0.240689         2.41206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58862445     iterations=     9 aa     -1.58154        0.819661        -1.79735    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49166140     iterations=    12 aa      1.39073         1.40991         1.09310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79230428     iterations=    11 aa      2.17974         1.55476         1.24684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48383329     iterations=     8 aa      1.08464        -1.17443        -1.23791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08106236     iterations=    13 aa     -2.37536        0.616218E-01    0.937212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48383329     iterations=    10 aa      1.40428        0.542175        0.679958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51827387     iterations=    12 aa      1.22766        -1.43673         1.36238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59989522     iterations=    18 aa      1.24691         2.97332        0.629378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79230428     iterations=     9 aa    -0.315202        0.869929       -0.915643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08106236     iterations=    11 aa    -0.199029        -1.04218        -1.56240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51827387     iterations=    13 aa     -2.09830       -0.105527        -1.80646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88011704     iterations=     7 aa     -1.12085       -0.363855       -0.853414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79230428     iterations=    12 aa     0.605235        -2.24518       -0.604451    
guidesymopt> BEST orientation guidesym value     -21.45014445     for aa     0.7549681961        0.5634186599       -0.3389907763     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5886773     RMS=    0.7420641669E-02
guidesymcheck> mean and sd:         0.4140589659        0.3979272768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8220730520        1.8220730520       -3.4404494370
guidesymcheck> mean and sd:         0.3868469297        0.3533777599 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4960112832        1.9548298631       -3.6101268870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29232 E=    -119.468057126282     steps=  150 RMS= 0.61477E-02 Markov E=    -120.588677310290     t=     1772.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29233 E=    -119.821912146680     steps=   70 RMS= 0.68269E-02 Markov E=    -120.588677310290     t=     1772.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29234 E=    -119.151124322410     steps=  107 RMS= 0.59786E-02 Markov E=    -120.588677310290     t=     1772.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29235 E=    -119.217809327415     steps=   89 RMS= 0.72463E-02 Markov E=    -120.588677310290     t=     1772.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29236 E=    -120.600587440300     steps=   62 RMS= 0.66168E-02 Markov E=    -120.588677310290     t=     1772.3
guidesymopt> initial guidesym value for identity orientation=    -20.35693269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86180569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76324294     iterations=    11 aa    -0.218637        -2.43416       -0.939784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24223637     iterations=    16 aa     0.229385       -0.780498        -1.87728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76324294     iterations=    21 aa    -0.260991        0.903179        -1.03937    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99925229     iterations=    15 aa     0.839151        -2.58062         1.12243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62734443     iterations=     9 aa     0.340535         2.22359        -1.35313    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01978746     iterations=    10 aa     0.614721       -0.723516        0.547125E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50721725     iterations=     9 aa     -1.55603       -0.924660        -1.19965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86180569     iterations=    18 aa     0.624078         2.02524        0.634454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83645994     iterations=     9 aa     0.581764        0.204232       -0.506929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06041979     iterations=     7 aa      1.81168        0.393545         1.00302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49371614     iterations=    11 aa    -0.113766E-01    -1.32382       -0.286563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48291883     iterations=     9 aa     0.176231       -0.872741         1.14944    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43150581     iterations=    16 aa     0.196842        0.961810         1.00172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49371614     iterations=    11 aa     0.583528        -1.20071        0.496743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50163086     iterations=    19 aa      2.27746         1.46472        0.752287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76324294     iterations=    13 aa     -1.01328       -0.268183         1.82570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66896319     iterations=    41 aa    -0.317116E-01    0.319850         2.10810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66031178     iterations=    14 aa     -2.87863         1.41893         1.30821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76324294     iterations=    10 aa      1.80205        -1.34519        0.961182E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48320476     iterations=    11 aa     -1.21266        0.537326       -0.688435    
guidesymopt> BEST orientation guidesym value     -21.43150581     for aa     0.1968423051        0.9618096963         1.001721346     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6005874     RMS=    0.6616774041E-02
guidesymcheck> mean and sd:         0.4117285392        0.3942812339 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8118278185        1.8118278185       -3.4139792856
guidesymcheck> mean and sd:         0.3836422066        0.3498722972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5213000034        1.9805474731       -3.6036150010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29237 E=    -120.577553194060     steps=   76 RMS= 0.65022E-02 Markov E=    -120.600587440300     t=     1772.4
guidesymopt> initial guidesym value for identity orientation=    -20.19615940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78478969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30042128     iterations=     7 aa     0.440183       -0.875302        -2.26639    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78478969     iterations=    26 aa    -0.587576         2.28447         1.13238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40912857     iterations=    11 aa     0.766850        0.700714        -1.62119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47641243     iterations=    19 aa      2.47256        0.527810       -0.884951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49808162     iterations=    19 aa    -0.808958       -0.910656       -0.367253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49808162     iterations=    11 aa     -1.33888         1.82098         1.42687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42157624     iterations=    13 aa    -0.381477        -1.48806       -0.625611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46232686     iterations=     9 aa      1.62843        0.487949        -1.68915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42157624     iterations=    14 aa    -0.886783        -1.35257        -1.14052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58431178     iterations=    12 aa      3.17108       -0.776637        0.294489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50551301     iterations=    12 aa      1.06715        -1.44246        0.723496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69968141     iterations=     6 aa    -0.762070        0.620235        0.256257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75237825     iterations=     7 aa     -2.25514        -1.54574         1.39886    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27844711     iterations=    16 aa     -2.35367       -0.985477E-01   -0.855886    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20318600     iterations=     8 aa     -1.33341        -1.34939        0.325131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69968141     iterations=    12 aa     -1.12830        -2.24743        -1.25599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19372520     iterations=    13 aa      1.29969       -0.373911       -0.159832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35823334     iterations=    15 aa    -0.637255       -0.487461         2.02602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18125177     iterations=    14 aa    -0.420497        0.761127E-01    -2.96072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50551301     iterations=    10 aa     -1.08772        -1.52457        -1.09032    
guidesymopt> BEST orientation guidesym value     -21.27844711     for aa     -2.353668886       -0.9854773040E-01   -0.8558861581     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5775532     RMS=    0.6502242015E-02
guidesymcheck> mean and sd:         0.3948444891        0.3426699508 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5731392227        1.5731392227       -3.5748849672
guidesymcheck> mean and sd:         0.4214333224        0.3850514294 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8721422809        2.7582768534       -3.3970065085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29238 E=    -120.546513810298     steps=   89 RMS= 0.59969E-02 Markov E=    -120.577553194060     t=     1772.5
guidesymopt> initial guidesym value for identity orientation=    -20.40958808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89664925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56191781     iterations=     8 aa     -1.42635       -0.785646        0.646894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55127958     iterations=    11 aa     0.938605        -1.86690        -1.58180    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01596275     iterations=    12 aa     0.642143       -0.708617        0.107332    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01596275     iterations=    17 aa      1.14063        0.264653         2.03563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67697939     iterations=    11 aa    -0.702933         1.22369        0.619783    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56814663     iterations=    15 aa      1.28508        0.112743        0.952353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01031632     iterations=    10 aa    -0.168688        0.929999        -1.18348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66793765     iterations=     9 aa    -0.556883       -0.599868       -0.767208    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.45916424     iterations=    25 aa     -1.55476        -1.55565       -0.477395E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01596275     iterations=     9 aa     0.246236       -0.951921       -0.782647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48925479     iterations=    12 aa      1.69858        0.336804        -1.84922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01596275     iterations=    14 aa    -0.700553         2.10074       -0.399937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52092301     iterations=     8 aa    -0.167678        -2.00757       -0.317007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47744662     iterations=    12 aa      1.02280         2.63662       -0.125260    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45916424     iterations=     7 aa     -2.16259       -0.665244       -0.582765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41980605     iterations=    10 aa     -1.38646        -2.15144         1.32535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69560428     iterations=    14 aa     0.263639       -0.189221E-01    -1.13887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01596275     iterations=    10 aa    -0.463085         2.18730       -0.523846    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.45916424     iterations=     8 aa     -2.39669        0.517508        -1.07820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57365059     iterations=    10 aa    -0.357183        -1.52292         1.52924    
guidesymopt> BEST orientation guidesym value     -21.45916424     for aa     -2.162592660       -0.6652443171       -0.5827649711     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5465138     RMS=    0.5996919896E-02
guidesymcheck> mean and sd:         0.4233619489        0.4139339154 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0676770645        2.0676770645       -3.6733146510
guidesymcheck> mean and sd:         0.4059568299        0.3835638887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9359207656        1.9615882525       -3.3859251555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29239 E=    -120.443237200076     steps=   74 RMS= 0.59084E-02 Markov E=    -120.546513810298     t=     1772.5
guidesymopt> initial guidesym value for identity orientation=    -20.33174446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86455990    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41723592     iterations=    15 aa     0.333053        0.906417        0.699197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50770704     iterations=     7 aa     0.111688E-01    -2.02880       -0.217506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91126120     iterations=     9 aa     0.419994         1.03863        -2.24168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93796051     iterations=    20 aa    -0.229424        -1.05803        -1.67680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52814283     iterations=    13 aa    -0.834988         2.10058        0.985502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55507031     iterations=    12 aa      2.25458         2.05758        0.364321    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41723592     iterations=    19 aa      1.04665        -1.02695        -2.86890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86455990     iterations=     9 aa     -1.21359        0.539579        -2.17326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32263556     iterations=     9 aa     0.694919         1.07044         1.69227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60983766     iterations=    14 aa     -1.51801        0.154768E-01    -1.86193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55507031     iterations=     9 aa    -0.239181        0.720056E-01    0.518821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42204707     iterations=    10 aa     -1.41722        0.569843        -1.63094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91126120     iterations=    14 aa    -0.933957        0.843760E-01     1.20437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60060319     iterations=     9 aa      2.00244        0.225025        -1.28510    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41723592     iterations=    11 aa    -0.264039         1.06709         1.78003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93796051     iterations=     7 aa    -0.208454        -1.05626        -1.64332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52814283     iterations=    12 aa     -1.44942         1.90592         1.25196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55507031     iterations=    15 aa    -0.744427E-01    0.260452        -1.47034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60983766     iterations=    19 aa      1.39883        -1.00422         2.33502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91126120     iterations=     7 aa     -2.18394        -1.95021        -1.36581    
guidesymopt> BEST orientation guidesym value     -21.41723592     for aa      1.046649359        -1.026945376        -2.868898307     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4432372     RMS=    0.5908427739E-02
guidesymcheck> mean and sd:         0.4077071366        0.3882804336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9068162888        1.9068162888       -3.3143679726
guidesymcheck> mean and sd:         0.4135999496        0.4073729332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9753276820        1.9913211596       -3.6878040013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29240 E=    -119.541218859031     steps=   97 RMS= 0.66484E-02 Markov E=    -120.443237200076     t=     1772.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29241 E=    -119.849512735601     steps=  156 RMS= 0.75597E-02 Markov E=    -120.443237200076     t=     1772.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29242 E=    -119.657347932905     steps=  177 RMS= 0.60807E-02 Markov E=    -120.443237200076     t=     1772.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29243 E=    -120.630827853536     steps=  100 RMS= 0.65500E-02 Markov E=    -120.443237200076     t=     1772.9
guidesymopt> initial guidesym value for identity orientation=    -20.50625043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98204079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48645152     iterations=    10 aa      1.47000        -2.08115       -0.462683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84076033     iterations=    10 aa    -0.730478       -0.399618       -0.258540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71006088     iterations=    11 aa    -0.196853E-01    -3.04245        0.251783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71006088     iterations=    14 aa     -2.43713        -1.67150        0.316050E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98204079     iterations=    14 aa    -0.569639        0.775724       -0.355014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64665172     iterations=    15 aa     0.614331         2.34193         1.64010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73691678     iterations=     9 aa     -1.35320         1.07963        0.329367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55688587     iterations=    10 aa     -1.66006        0.523642        -2.35141    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98204079     iterations=    17 aa    -0.433051        0.876053       -0.675776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61418622     iterations=    10 aa      2.36196        -1.53612        0.825295E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01280630     iterations=     9 aa    -0.166188        -1.06858        -1.52227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61418622     iterations=     9 aa    -0.135576        0.308551       -0.797149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84076033     iterations=     8 aa     -1.38494         2.42278         1.22116    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64665172     iterations=     8 aa      1.36276        -1.57625        -1.02485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71006088     iterations=    13 aa     -2.09223         2.26154       -0.279829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82084838     iterations=     9 aa    -0.887365        0.426918        -1.70882    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01280630     iterations=    10 aa     -2.39772       -0.763151         1.23333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98204079     iterations=     9 aa    -0.894369        0.385926        0.622005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98204079     iterations=    10 aa    -0.257233        -2.37378       -0.995460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55688587     iterations=    10 aa     0.435697         1.83446        0.283556    
guidesymopt> BEST orientation guidesym value     -21.01280630     for aa    -0.1661880161        -1.068576307        -1.522265919     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6308279     RMS=    0.6549961683E-02
guidesymcheck> mean and sd:         0.4719483770        0.3431378259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4507346086        0.3868101477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.6739070110        3.7437878367       -3.2530380065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29244 E=    -120.616293084176     steps=   90 RMS= 0.73440E-02 Markov E=    -120.630827853536     t=     1772.9
guidesymopt> initial guidesym value for identity orientation=    -20.45634476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56638610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53644515     iterations=    11 aa      2.92347        0.519997        0.255977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82439808     iterations=    13 aa     0.924924        -1.09609         2.71162    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28448403     iterations=    16 aa    -0.202123        -1.11772        -1.52696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82439808     iterations=    21 aa     -1.28404         2.26709         1.34137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51284102     iterations=     7 aa    -0.638119         1.83599        -1.12491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73301335     iterations=    16 aa      2.36856       -0.989633E-01    0.771499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01931090     iterations=    14 aa     -2.39458        0.351476       -0.975270    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28448403     iterations=    11 aa     -2.31902        -1.13146         1.40294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36585654     iterations=     8 aa    -0.726515        0.370318         2.35659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40686577     iterations=    12 aa     0.692846         1.18982       -0.459208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82439808     iterations=    17 aa     0.374757E-01    -1.09358         1.57229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32283624     iterations=    13 aa    -0.874726       -0.864772E-01    0.495964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28073455     iterations=     8 aa     -1.27399       -0.218802        0.969490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82439808     iterations=     8 aa    -0.139555         2.34862        0.964058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01931090     iterations=    23 aa     0.644825        -1.79860        -3.44845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01931090     iterations=    24 aa     -2.12898       -0.764001       -0.491085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40786508     iterations=     7 aa     -1.39312        0.140888         2.31002    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28448403     iterations=     7 aa      1.11964       -0.109132         1.46246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63491291     iterations=     7 aa      2.42147         2.19981       -0.647816E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60253435     iterations=    13 aa     0.664814         2.29374        0.905282    
guidesymopt> BEST orientation guidesym value     -21.28448403     for aa    -0.2021228253        -1.117715926        -1.526958914     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6162931     RMS=    0.7343979821E-02
guidesymcheck> mean and sd:         0.3988142087        0.3494996505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4900532589        1.4900532589       -3.4333383825
guidesymcheck> mean and sd:         0.3870961481        0.3345527556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4900532589        2.2845606803       -3.7765661704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29245 E=    -119.920634236799     steps=   63 RMS= 0.73847E-02 Markov E=    -120.616293084176     t=     1773.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29246 E=    -119.956976334939     steps=   93 RMS= 0.71904E-02 Markov E=    -120.616293084176     t=     1773.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29247 E=    -120.419461514029     steps=   76 RMS= 0.64270E-02 Markov E=    -120.616293084176     t=     1773.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29248 E=    -119.624329054447     steps=   82 RMS= 0.63146E-02 Markov E=    -120.616293084176     t=     1773.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29249 E=    -119.839563615973     steps=  103 RMS= 0.71477E-02 Markov E=    -120.616293084176     t=     1773.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29250 E=    -120.540782828907     steps=   71 RMS= 0.72036E-02 Markov E=    -120.616293084176     t=     1773.3
guidesymopt> initial guidesym value for identity orientation=    -20.54633256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78299883    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28791521     iterations=    14 aa     -2.02643         1.93637        -1.39722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91213994     iterations=    10 aa    -0.171897E-01     2.32586        0.973922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91213994     iterations=    12 aa     0.280561        -1.17888         1.98996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63118188     iterations=    10 aa    -0.925064         1.54253        -1.60349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41369916     iterations=    13 aa     -1.99039       -0.743246        0.537816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90916409     iterations=    15 aa     0.427575        -2.26201       -0.579515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63118188     iterations=     8 aa      1.59046       -0.206827       -0.228334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70258636     iterations=     7 aa     0.800699         2.29836        -1.56226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90916409     iterations=    12 aa    -0.382143        0.835687       -0.560890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71003087     iterations=    12 aa     0.982482         1.30755        -1.22052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63118188     iterations=     8 aa    -0.955858        -1.48252         1.50756    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28791521     iterations=    12 aa     -1.85545        -1.23094       -0.232911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51557939     iterations=     8 aa    -0.487141         2.24198         1.70992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63118188     iterations=    14 aa     -1.34845       -0.881893        0.882609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66380052     iterations=    14 aa    -0.128273       -0.522942E-02    -2.48095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90916409     iterations=    12 aa      2.40210        0.935536         1.17451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78299883     iterations=     8 aa      2.10685        0.630993       -0.106980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54637440     iterations=     8 aa      1.40667         1.28613       -0.489307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45866938     iterations=    12 aa    -0.161724E-01   -0.559682        -1.70633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90916409     iterations=    11 aa    -0.793855        0.464466        0.578220    
guidesymopt> BEST orientation guidesym value     -21.28791521     for aa     -1.855445352        -1.230941651       -0.2329112799     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5407828     RMS=    0.7203642445E-02
guidesymcheck> mean and sd:         0.3936846923        0.2786136456 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.2357034323        1.2357034323       -3.5174889172
guidesymcheck> mean and sd:         0.4328683233        0.3360014829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29251 E=    -119.361216786710     steps=   76 RMS= 0.74433E-02 Markov E=    -120.540782828907     t=     1773.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29252 E=    -120.320121908198     steps=  119 RMS= 0.68671E-02 Markov E=    -120.540782828907     t=     1773.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29253 E=    -118.121178443311     steps=   91 RMS= 0.62568E-02 Markov E=    -120.540782828907     t=     1773.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29254 E=    -119.301726888001     steps=   91 RMS= 0.75828E-02 Markov E=    -120.540782828907     t=     1773.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29255 E=    -120.268412437619     steps=  110 RMS= 0.64454E-02 Markov E=    -120.540782828907     t=     1773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29256 E=    -118.990319486548     steps=  143 RMS= 0.75165E-02 Markov E=    -120.540782828907     t=     1773.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29257 E=    -119.752360018249     steps=   78 RMS= 0.72569E-02 Markov E=    -120.540782828907     t=     1773.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29258 E=    -120.472220084524     steps=   77 RMS= 0.74021E-02 Markov E=    -120.540782828907     t=     1773.7
guidesymopt> initial guidesym value for identity orientation=    -20.54050413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87441225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69905781     iterations=    14 aa     0.109725        0.588357E-01    0.312217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32728363     iterations=     8 aa      1.51528        -1.22052         2.04936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31399730     iterations=    10 aa     0.881163        0.367146       -0.736640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32728363     iterations=    15 aa      1.81957        -1.02316         2.24823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42978592     iterations=    11 aa      1.17833       -0.889374        0.394687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69905781     iterations=     5 aa     -2.40971        -1.82541        0.576807E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28879304     iterations=    21 aa      1.42107        0.227709        -2.55216    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31399730     iterations=    16 aa      1.07344       -0.253306        -1.87606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67102792     iterations=    22 aa    -0.124568       -0.182963E-02    -2.98374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42230815     iterations=    10 aa     0.630727E-01    -1.35601       -0.322051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65788630     iterations=     9 aa    -0.560107       -0.983270        -1.41565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66865145     iterations=    18 aa      1.61979         2.08373         1.87708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30439659     iterations=    12 aa     0.137011         1.40813        -1.02763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80200482     iterations=     9 aa    -0.944465        0.199272         1.13157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80200482     iterations=     9 aa     0.725758         1.01144        -2.49649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49318047     iterations=    13 aa    -0.768076       -0.998437       -0.316385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19456653     iterations=    11 aa     0.975219       -0.286090         1.08668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38868985     iterations=     9 aa     0.628586        0.424342        -1.84303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80697282     iterations=    18 aa    -0.621573       -0.755004        0.855360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67102792     iterations=    10 aa      2.33520         2.01147       -0.917429E-01
guidesymopt> BEST orientation guidesym value     -21.31399730     for aa      1.073441784       -0.2533061917        -1.876064482     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4722201     RMS=    0.7402077226E-02
guidesymcheck> mean and sd:         0.4133441887        0.3190754916 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3767478450        0.2651035598 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29259 E=    -119.576662577673     steps=  107 RMS= 0.67292E-02 Markov E=    -120.472220084524     t=     1773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29260 E=    -120.383717538784     steps=  102 RMS= 0.75507E-02 Markov E=    -120.472220084524     t=     1773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29261 E=    -119.990077001638     steps=   93 RMS= 0.79330E-02 Markov E=    -120.472220084524     t=     1774.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29262 E=    -120.477374052358     steps=   74 RMS= 0.70999E-02 Markov E=    -120.472220084524     t=     1774.0
guidesymopt> initial guidesym value for identity orientation=    -20.54142028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86618534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59646659     iterations=    16 aa      2.36790        0.519592         2.15351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64260669     iterations=     9 aa     0.383972         1.42844        -1.83134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59646659     iterations=     7 aa    -0.606113         1.34170        0.463482    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73199144     iterations=    17 aa    -0.963322        0.161695         1.21128    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86618534     iterations=    13 aa      1.55924         1.44271        0.434109E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15269911     iterations=    10 aa     0.999434       -0.246786         1.13997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11170375     iterations=    11 aa      1.52186       -0.457714        0.387460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45981037     iterations=    10 aa     -1.21037         1.38631       -0.823448    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24850708     iterations=    12 aa    -0.635002         1.07009         2.37921    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24850708     iterations=    15 aa      1.08768       -0.442146        -2.14425    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24850708     iterations=    19 aa     0.951721        0.240352        -1.00533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38359936     iterations=    15 aa    -0.468915        -1.45628        -1.32619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61147331     iterations=     8 aa     -2.19125        0.783740         1.03659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64260669     iterations=    18 aa     0.900556         1.40479        -2.30302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53297069     iterations=    15 aa    -0.184885         1.99296        -2.46628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44384706     iterations=     8 aa      1.48486        0.546117        0.846662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73262873     iterations=    11 aa     0.234030        -3.09580        0.186740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41688005     iterations=     9 aa    -0.643177         1.93549         1.04369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86618534     iterations=    20 aa     0.191829        -1.18572         1.83631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73199144     iterations=    12 aa     0.273248        -2.30306       -0.672524    
guidesymopt> BEST orientation guidesym value     -21.24850708     for aa     0.9517205623        0.2403521358        -1.005325780     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4773741     RMS=    0.7099892025E-02
guidesymcheck> mean and sd:         0.4173395923        0.3145160916 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3903460663        0.2666030560 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29263 E=    -119.477188593283     steps=   74 RMS= 0.53440E-02 Markov E=    -120.477374052358     t=     1774.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29264 E=    -119.871996396921     steps=  103 RMS= 0.56076E-02 Markov E=    -120.477374052358     t=     1774.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29265 E=    -118.557281285766     steps=  151 RMS= 0.73122E-02 Markov E=    -120.477374052358     t=     1774.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29266 E=    -120.234601701161     steps=  103 RMS= 0.69822E-02 Markov E=    -120.477374052358     t=     1774.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29267 E=    -120.471302599167     steps=   78 RMS= 0.64104E-02 Markov E=    -120.477374052358     t=     1774.3
guidesymopt> initial guidesym value for identity orientation=    -20.58776133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88661915    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28418392     iterations=    10 aa      1.06692       -0.924518        -1.64490    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22568900     iterations=     7 aa      1.13327        0.166577         1.88414    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32956951     iterations=    11 aa      1.04559       -0.667387E-01    -1.57973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46497257     iterations=    12 aa      2.30371        -1.50972       -0.625544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67403747     iterations=    14 aa     -1.38805       -0.238498         1.55328    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88661915     iterations=    16 aa     -1.03128       -0.253656       -0.866926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33556941     iterations=     9 aa      1.40579        -1.28649         1.95913    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32956951     iterations=    20 aa    -0.225052         1.06437         1.80294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54622106     iterations=     7 aa      1.58451       -0.987459E-01   -0.193285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51217650     iterations=    17 aa     -1.81994        0.565857         1.08991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88661915     iterations=     7 aa     -1.15419        0.452617        -1.95563    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32956951     iterations=    15 aa    -0.274840         1.06894         1.88011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22568900     iterations=    12 aa      1.16496        0.579370         2.42764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84045528     iterations=     6 aa     0.343043         2.41222         1.04668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67403747     iterations=     9 aa     -1.35804       -0.413796E-01     1.32167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32321337     iterations=     9 aa      2.17150        0.430446         1.63473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58560821     iterations=    11 aa    -0.663523       -0.440846         1.50555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32251350     iterations=    14 aa     0.768676E-01     1.02605       -0.222735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.22568900     iterations=    22 aa     -1.32801         1.72595       -0.280329E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48298494     iterations=    15 aa      1.34539        0.473781         1.11195    
guidesymopt> BEST orientation guidesym value     -21.32956951     for aa    -0.2250524065         1.064365556         1.802940029     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4713026     RMS=    0.6410438652E-02
guidesymcheck> mean and sd:         0.4129634176        0.3203651543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3771368649        0.2673402836 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29268 E=    -119.831268621831     steps=  104 RMS= 0.68022E-02 Markov E=    -120.471302599167     t=     1774.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29269 E=    -118.456438087604     steps=  135 RMS= 0.74455E-02 Markov E=    -120.471302599167     t=     1774.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29270 E=    -119.528659330748     steps=  107 RMS= 0.72980E-02 Markov E=    -120.471302599167     t=     1774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29271 E=    -119.056733558214     steps=  143 RMS= 0.47238E-02 Markov E=    -120.471302599167     t=     1774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29272 E=    -119.725102601648     steps=   78 RMS= 0.67215E-02 Markov E=    -120.471302599167     t=     1774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29273 E=    -119.181430847111     steps=   86 RMS= 0.60817E-02 Markov E=    -120.471302599167     t=     1774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29274 E=    -120.472552623182     steps=   95 RMS= 0.64394E-02 Markov E=    -120.471302599167     t=     1774.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29275 E=    -120.215905475284     steps=   91 RMS= 0.71586E-02 Markov E=    -120.472552623182     t=     1774.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29276 E=    -119.895342364024     steps=   94 RMS= 0.77722E-02 Markov E=    -120.472552623182     t=     1774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29277 E=    -120.514523143872     steps=   63 RMS= 0.71286E-02 Markov E=    -120.472552623182     t=     1774.9
guidesymopt> initial guidesym value for identity orientation=    -20.58719689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62380580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13527858     iterations=    14 aa    -0.318450        -1.10616        -1.80135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23780357     iterations=    14 aa      1.30804         1.95983         1.28246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13527858     iterations=     9 aa     0.847995       -0.525101        0.556098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76368342     iterations=     7 aa     -2.64659        -1.42689        0.284006E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82192149     iterations=    11 aa     -1.03550       -0.104486         1.69265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72428352     iterations=    11 aa     -1.05540       -0.759533E-01    -1.06273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72929101     iterations=    15 aa    -0.635776E-01   -0.874755E-01   -0.404943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82192149     iterations=    15 aa      1.66938        -1.48556        0.984071E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47530519     iterations=    14 aa     -1.26849        -1.35767       -0.802768    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22571032     iterations=    18 aa      1.07591       -0.163416        -1.71679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37106687     iterations=     8 aa     -2.26557        -2.09103       -0.700206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13527858     iterations=    10 aa    -0.886941         1.98918       -0.337690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72428352     iterations=    10 aa      2.10405        -1.35417        -1.29198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58661269     iterations=     8 aa    -0.280651        -1.82842         2.10057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78246586     iterations=     9 aa     -1.23936         2.52595         1.41877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57103635     iterations=     5 aa    -0.451693         1.20110       -0.807555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26893208     iterations=     6 aa     -1.27605        -1.78117       -0.924626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78246586     iterations=    13 aa      1.50136         1.66498        0.431319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76368342     iterations=    15 aa     0.138553        0.302559E-02   -0.666016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42370634     iterations=     6 aa      1.33999        0.233334        0.788163    
guidesymopt> BEST orientation guidesym value     -21.22571032     for aa      1.075910880       -0.1634156429        -1.716792193     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5145231     RMS=    0.7128630568E-02
guidesymcheck> mean and sd:         0.4278516405        0.3387958029 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4007759852        0.3041782612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4879552290        2.8578835481       -3.2328297398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29278 E=    -120.055534339469     steps=  156 RMS= 0.78595E-02 Markov E=    -120.514523143872     t=     1775.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29279 E=    -119.337440522572     steps=  143 RMS= 0.52794E-02 Markov E=    -120.514523143872     t=     1775.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29280 E=    -119.677888752289     steps=  257 RMS= 0.55092E-02 Markov E=    -120.514523143872     t=     1775.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29281 E=    -120.021614613603     steps=  109 RMS= 0.58698E-02 Markov E=    -120.514523143872     t=     1775.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29282 E=    -120.002999116433     steps=  113 RMS= 0.65253E-02 Markov E=    -120.514523143872     t=     1775.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29283 E=    -120.515585611711     steps=   58 RMS= 0.71047E-02 Markov E=    -120.514523143872     t=     1775.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29284 E=    -120.231340922731     steps=  100 RMS= 0.79217E-02 Markov E=    -120.515585611711     t=     1775.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29285 E=    -119.914582122589     steps=  119 RMS= 0.78886E-02 Markov E=    -120.515585611711     t=     1775.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29286 E=    -120.295907062139     steps=  113 RMS= 0.77170E-02 Markov E=    -120.515585611711     t=     1775.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29287 E=    -119.926622559782     steps=  128 RMS= 0.75690E-02 Markov E=    -120.515585611711     t=     1775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29288 E=    -120.128302118600     steps=   66 RMS= 0.64471E-02 Markov E=    -120.515585611711     t=     1775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29289 E=    -118.805958217287     steps=   89 RMS= 0.72517E-02 Markov E=    -120.515585611711     t=     1775.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29290 E=    -120.090926212718     steps=   94 RMS= 0.75452E-02 Markov E=    -120.515585611711     t=     1775.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29291 E=    -118.938922012008     steps=  118 RMS= 0.62360E-02 Markov E=    -120.515585611711     t=     1775.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29292 E=    -120.044723461961     steps=   96 RMS= 0.69810E-02 Markov E=    -120.515585611711     t=     1775.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29293 E=    -120.514070279659     steps=   57 RMS= 0.66924E-02 Markov E=    -120.515585611711     t=     1776.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29294 E=    -119.173618137749     steps=   92 RMS= 0.54071E-02 Markov E=    -120.514070279659     t=     1776.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29295 E=    -120.398898686981     steps=   51 RMS= 0.71129E-02 Markov E=    -120.514070279659     t=     1776.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29296 E=    -120.084619597014     steps=  102 RMS= 0.76189E-02 Markov E=    -120.514070279659     t=     1776.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29297 E=    -120.081492550950     steps=   95 RMS= 0.69108E-02 Markov E=    -120.514070279659     t=     1776.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29298 E=    -120.186331081362     steps=   76 RMS= 0.72749E-02 Markov E=    -120.514070279659     t=     1776.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29299 E=    -119.266886106978     steps=   91 RMS= 0.69616E-02 Markov E=    -120.514070279659     t=     1776.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29300 E=    -120.513777635707     steps=   61 RMS= 0.71091E-02 Markov E=    -120.514070279659     t=     1776.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29301 E=    -120.449438110587     steps=  110 RMS= 0.64494E-02 Markov E=    -120.513777635707     t=     1776.4
guidesymopt> initial guidesym value for identity orientation=    -20.59229172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78442319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83565287     iterations=    27 aa     0.419442E-01    0.147045         1.91340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78442319     iterations=    15 aa     -1.09756        0.817327E-01    -1.36493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33667158     iterations=    11 aa      1.33794         2.52956       -0.462582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79505745     iterations=    12 aa     -1.07652         2.57222         1.36976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46524481     iterations=     6 aa      2.72081       -0.132772       -0.292330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60697260     iterations=    15 aa    -0.575841        -2.10830        -1.39953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32772921     iterations=    13 aa     0.133907        -2.42783         1.67467    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07642606     iterations=     9 aa     -2.08355        0.826832        0.596563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83565287     iterations=    14 aa     0.134129       -0.320560E-01    -1.13684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60697260     iterations=    17 aa      1.95691         1.28476         1.63927    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07642606     iterations=    18 aa    -0.201059         2.24212       -0.636544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83565287     iterations=    13 aa     -1.69708         2.59881       -0.196945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40414602     iterations=    22 aa    -0.868938       -0.899822       -0.568114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60697260     iterations=     5 aa      1.99781         1.12063         1.57230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42876198     iterations=    12 aa     -1.42172         1.58844        -2.24510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69574625     iterations=     6 aa     -1.67388        0.526720         1.80273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60697260     iterations=    13 aa      1.89049         1.49433         1.71783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61570344     iterations=     6 aa     -1.62317        0.723296       -0.173882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65430774     iterations=     6 aa    -0.512395       -0.525970        0.702140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44781121     iterations=     6 aa      1.20472         1.53745        -1.25862    
guidesymopt> BEST orientation guidesym value     -21.07642606     for aa    -0.2010592778         2.242122372       -0.6365439152     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4494381     RMS=    0.6449369765E-02
guidesymcheck> mean and sd:         0.4430824842        0.3800563772 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.2436576862        2.2436576862       -3.2159748769
guidesymcheck> mean and sd:         0.4768717766        0.4341457338 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.8656897108        3.0596487570       -3.6392283290
      51        2.1240057440        4.3676634302       -3.2159748769
guidesymcheck> suggest replacing atom       51 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29302 E=     -119.2451964145 steps=   48 RMS= 0.76231E-02                               t=     1776.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29303 E=     -119.3107185575 steps=   78 RMS= 0.69165E-02                               t=     1776.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29304 E=    -120.153453269136     steps=  186 RMS= 0.72603E-02 Markov E=    -120.449438110587     t=     1776.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29305 E=    -120.176079707886     steps=   67 RMS= 0.64316E-02 Markov E=    -120.449438110587     t=     1776.6
guidesymopt> initial guidesym value for identity orientation=    -20.44985605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68912896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93944810     iterations=     9 aa    -0.690541         2.12735       -0.419092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66882967     iterations=    10 aa     0.231832E-01    -3.08806        0.171567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20358279     iterations=    11 aa     0.121376        -1.44857        0.283400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09569211     iterations=    10 aa     0.552776        -1.74394         1.78705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46730170     iterations=     9 aa    -0.122951E-01   -0.979913E-01    0.806308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22722134     iterations=     8 aa      1.71468         1.36317         1.37999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25997066     iterations=    13 aa      1.72990        0.545443         2.18126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30718991     iterations=    14 aa    -0.452051         1.93501        -1.70295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68912896     iterations=    11 aa     -1.02166       -0.233110       -0.910447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90482812     iterations=    13 aa     0.162866E-01     1.00299         1.38504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40722526     iterations=    12 aa     -1.36460        0.829075       -0.998964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40722526     iterations=    16 aa     0.785569        -1.86288        -1.80964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22722134     iterations=    10 aa    -0.298857         1.38887        -1.61784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90482812     iterations=    11 aa     0.730154        0.560258       -0.278916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39200193     iterations=     8 aa     0.520838       -0.286753        0.530615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23066514     iterations=    16 aa    -0.468196       -0.743040E-01     1.70651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19953960     iterations=     8 aa     0.767644         1.14125       -0.664049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39200193     iterations=     9 aa    -0.235389       -0.688490        -2.16943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90482812     iterations=    20 aa     0.276895        0.908424        0.871780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68912896     iterations=    15 aa      2.26332       -0.822936        -1.16667    
guidesymopt> BEST orientation guidesym value     -20.93944810     for aa    -0.6905412743         2.127350825       -0.4190920828     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1760797     RMS=    0.6431551968E-02
guidesymcheck> mean and sd:         0.4332079663        0.3135795633 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4487038856        0.3632929729 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5613150920        2.6399986479       -3.6993721576
      31        1.6018938510        1.9330576074       -3.8417569510
guidesymcheck> suggest replacing atom       31 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29306 E=     -119.3135042434 steps=   71 RMS= 0.75783E-02                               t=     1776.7
guidesymcheck> suggest replacing atom       23 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29307 E=     -120.1226358077 steps=   61 RMS= 0.66213E-02                               t=     1776.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29308 E=    -119.308204389516     steps=  105 RMS= 0.78126E-02 Markov E=    -120.176079707886     t=     1776.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29309 E=    -120.014275419322     steps=   57 RMS= 0.59686E-02 Markov E=    -120.176079707886     t=     1776.8
guidesymopt> initial guidesym value for identity orientation=    -20.38562447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71999886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71999886     iterations=    13 aa    -0.290499       -0.994766         1.08178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18804213     iterations=     6 aa     -2.14298         1.57687        0.680832E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95734051     iterations=    14 aa     0.493530        -2.35890         1.03237    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95734051     iterations=    14 aa      1.06893       -0.519962E-01    -1.55383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20767268     iterations=    12 aa      2.56096        0.235445       -0.968897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88399685     iterations=    20 aa     -2.44809       -0.664504E-02    0.931096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11768762     iterations=     8 aa     -1.09522        -1.77467        0.941672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46918194     iterations=    24 aa     0.254329E-01    0.829831E-01     1.65140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88399685     iterations=    16 aa      1.12388         2.27186        -1.07866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71999886     iterations=    12 aa    -0.334741       -0.971414        0.995120    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20767268     iterations=    12 aa     0.600116         2.25182        0.162973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46918194     iterations=    10 aa     0.614660E-02    0.935900E-01     2.11469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09096213     iterations=     7 aa     -1.61645       -0.633912        -1.79763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18692781     iterations=    10 aa     0.242367         1.31251        0.145618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71999886     iterations=    11 aa     -1.32129         2.28355         1.38832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95734051     iterations=    10 aa     -1.69367         2.42317        -1.50062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71999886     iterations=    10 aa     0.333621        -1.16904         2.08116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71999886     iterations=     9 aa     0.276131         2.27577        0.838617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71999886     iterations=     8 aa    -0.737040       -0.647486        0.466956E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26701331     iterations=    14 aa      1.61709        -1.86815       -0.587064    
guidesymopt> BEST orientation guidesym value     -20.95734051     for aa      1.068930947       -0.5199618281E-01    -1.553827792     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0142754     RMS=    0.5968616530E-02
guidesymcheck> mean and sd:         0.4445273117        0.3221481040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5045745351        1.5045745351       -2.9518331081
guidesymcheck> mean and sd:         0.4151711422        0.2952260119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6047234282        3.1092979633       -2.9518331081
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29310 E=    -119.339100247209     steps=  105 RMS= 0.59228E-02 Markov E=    -120.014275419322     t=     1776.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29311 E=    -119.584570072145     steps=   82 RMS= 0.62455E-02 Markov E=    -120.014275419322     t=     1777.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29312 E=    -120.014751442083     steps=   62 RMS= 0.71910E-02 Markov E=    -120.014275419322     t=     1777.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29313 E=    -120.001810873838     steps=  102 RMS= 0.63171E-02 Markov E=    -120.014751442083     t=     1777.1
guidesymopt> initial guidesym value for identity orientation=    -20.57896958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77352409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75702523     iterations=    11 aa     -1.02701         1.31481        -1.60938    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21747680     iterations=    12 aa     -2.36111        0.312432       -0.990922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27776603     iterations=     8 aa     -1.49025         1.51402         2.23847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36715925     iterations=    11 aa    -0.705531        0.666613        0.989709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67888193     iterations=    11 aa     0.225924        -2.42095       -0.879738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75702523     iterations=     9 aa     -1.27119        0.882886        -1.14793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77352409     iterations=    10 aa     0.104102        0.900136E-01    0.541671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75085948     iterations=    13 aa     -1.60233        -1.91185        -1.77939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44292197     iterations=    14 aa      1.37609         2.03892        0.490723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36822959     iterations=    24 aa     -1.58374        0.504067         1.85149    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21747680     iterations=    11 aa     -2.35713        0.693648        -1.12840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36822959     iterations=     8 aa    -0.454152         1.30233        0.362344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74048871     iterations=    16 aa    -0.938673       -0.542534       -0.292057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47043910     iterations=    13 aa     0.148090        0.733302       -0.816551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36822959     iterations=     8 aa     0.981846         1.15157        -1.36103    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41640048     iterations=     7 aa     -1.00656        -1.59899         1.74807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77352409     iterations=    10 aa     -2.96604        0.622865       -0.124645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74048871     iterations=    19 aa    -0.236941         2.28418         1.14904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68197720     iterations=    10 aa      1.15665        0.873671        -2.79903    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.21747680     iterations=    14 aa     -1.74429        -1.31891       -0.167192    
guidesymopt> BEST orientation guidesym value     -21.21747680     for aa     -2.361106316        0.3124320945       -0.9909224183     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0018109     RMS=    0.6317066115E-02
guidesymcheck> mean and sd:         0.3890698086        0.2738406060 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4046824241        0.3164195499 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4173292687        1.8302648583       -3.3758520384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29314 E=    -119.482550760986     steps=   80 RMS= 0.63300E-02 Markov E=    -120.001810873838     t=     1777.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29315 E=    -119.551457741270     steps=   91 RMS= 0.71039E-02 Markov E=    -120.001810873838     t=     1777.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29316 E=    -120.159172311972     steps=   67 RMS= 0.72900E-02 Markov E=    -120.001810873838     t=     1777.2
guidesymopt> initial guidesym value for identity orientation=    -20.35904924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26769298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75465143     iterations=    15 aa    -0.787904        -2.31990        -1.08338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85576408     iterations=    10 aa     0.209775E-01   -0.953647        -1.17759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33665284     iterations=     7 aa    -0.993074        0.605613         1.43004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60938521     iterations=    11 aa     0.800620E-01    0.122701         1.09181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21282068     iterations=    10 aa     0.123962         1.57511        0.892856E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40628809     iterations=     9 aa    -0.164744        -1.29994         2.64454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85576408     iterations=     7 aa     0.422298       -0.793258       -0.310881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12967359     iterations=     7 aa     0.585645         2.78182        0.493524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49597983     iterations=     8 aa      2.03600        -1.16147       -0.967225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42145086     iterations=     7 aa      1.26816         1.09657        -1.58891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50481786     iterations=    10 aa      1.32137        -1.30210        -1.34039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85576408     iterations=     7 aa     -2.22590        0.692522        0.643701    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26769298     iterations=     9 aa      1.02073        0.140915        -1.17986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97302553     iterations=     8 aa     -1.33848        -1.94741         1.17705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85576408     iterations=    16 aa     0.520712       -0.727812       -0.651449E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44633733     iterations=     9 aa     -1.60953       -0.818849         2.44289    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26769298     iterations=    12 aa     -1.46216         2.65774        -1.52853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63549952     iterations=    10 aa     -1.25664        0.286724        0.881753    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26769298     iterations=    10 aa      1.23151        -2.26129         1.29590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35358421     iterations=     8 aa      1.71774         1.21472         1.35181    
guidesymopt> BEST orientation guidesym value     -21.26769298     for aa     -1.462156023         2.657743547        -1.528527965     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1591723     RMS=    0.7290006681E-02
guidesymcheck> mean and sd:         0.4016500956        0.3158572262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6632272752        1.6632272752       -3.2825040511
guidesymcheck> mean and sd:         0.4077570763        0.3111116483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29317 E=    -119.725797889362     steps=  128 RMS= 0.58039E-02 Markov E=    -120.159172311972     t=     1777.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29318 E=    -118.445233015014     steps=   72 RMS= 0.61522E-02 Markov E=    -120.159172311972     t=     1777.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29319 E=    -119.667278991983     steps=  103 RMS= 0.76980E-02 Markov E=    -120.159172311972     t=     1777.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29320 E=    -119.473097293510     steps=  102 RMS= 0.75233E-02 Markov E=    -120.159172311972     t=     1777.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29321 E=    -120.261490232480     steps=   61 RMS= 0.53703E-02 Markov E=    -120.159172311972     t=     1777.5
guidesymopt> initial guidesym value for identity orientation=    -20.43930399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50683754    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38015817     iterations=    20 aa     0.244135        -2.33046        0.943420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61240379     iterations=    11 aa      1.33429         1.75526        0.314911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23945367     iterations=     7 aa     -1.64113        -1.36085        -2.33899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60801629     iterations=    12 aa     -1.18115         1.28179        -1.47008    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38015817     iterations=     7 aa     0.997649        0.235582        -1.05872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60801629     iterations=    13 aa     -1.53845        0.163853       -0.367617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49687567     iterations=     9 aa      1.31302       -0.137569        0.334647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49687567     iterations=     7 aa      1.28015        0.640597         1.28678    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38015817     iterations=     9 aa     -2.28614       -0.175257       -0.811164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23945367     iterations=     6 aa     0.866842        -1.19898       -0.133022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60801629     iterations=    11 aa     -1.53810        0.171879       -0.375819    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38015817     iterations=    14 aa     -2.33888        0.125939       -0.941207    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.38015817     iterations=    14 aa    -0.937843E-01    -2.28655        0.798054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35309116     iterations=    11 aa      2.51802       -0.454866         1.13550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39716273     iterations=     8 aa    -0.998080       -0.484635E-01     2.52198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09669558     iterations=     9 aa     0.630038E-01   -0.970796        -1.12375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60963618     iterations=     9 aa     0.649074        -2.22723       -0.766407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35059150     iterations=     9 aa     0.951204        0.912690         1.02376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27388368     iterations=    13 aa     0.908920        -1.40293        0.973687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34195544     iterations=     7 aa     0.351277        -1.71758        0.879453E-01
guidesymopt> BEST orientation guidesym value     -21.38015817     for aa     0.2441352628        -2.330462316        0.9434195470     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2614902     RMS=    0.5370291269E-02
guidesymcheck> mean and sd:         0.3696652047        0.2673915923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3955494994        0.3185733258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6666807738        1.8039871002       -3.0020275799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29322 E=    -119.620821898871     steps=  108 RMS= 0.71038E-02 Markov E=    -120.261490232480     t=     1777.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29323 E=    -118.852714418976     steps=   94 RMS= 0.61684E-02 Markov E=    -120.261490232480     t=     1777.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29324 E=    -119.924034569330     steps=   71 RMS= 0.79538E-02 Markov E=    -120.261490232480     t=     1777.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29325 E=    -119.409315922867     steps=   96 RMS= 0.55105E-02 Markov E=    -120.261490232480     t=     1777.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29326 E=    -120.020612541901     steps=  121 RMS= 0.60551E-02 Markov E=    -120.261490232480     t=     1777.9
guidesymopt> initial guidesym value for identity orientation=    -20.19019644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43982038    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43982038     iterations=    15 aa     -2.06605       -0.790664       -0.511239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30878147     iterations=     7 aa     0.506714        -1.10917         1.23452    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43982038     iterations=    10 aa      1.25959        -2.22179         1.29447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54166583     iterations=    14 aa      2.42600        0.681170         1.18760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16600828     iterations=    11 aa      2.48373         1.14461       -0.942213    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43982038     iterations=    11 aa    -0.547427         1.11062         2.18548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51298644     iterations=    14 aa    -0.603053       -0.987860        -2.24245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16600828     iterations=    12 aa    -0.169672       -0.697420       -0.581392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28184141     iterations=     9 aa     0.275898E-01    0.305943        -1.97735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35263107     iterations=    10 aa      1.34996        -1.26087        -1.38852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35121100     iterations=     8 aa     -1.79331       -0.569943        0.805137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30552467     iterations=    13 aa    -0.328493E-02     1.58923        0.193120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50514697     iterations=    15 aa      2.22712        0.443713         1.08228    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.43982038     iterations=    13 aa     -1.35107        -1.69481        0.937751E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35263107     iterations=    12 aa      1.55145        0.549606        0.235580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24555410     iterations=     8 aa      2.60491         1.51629        0.534362E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51298644     iterations=    18 aa     -1.22878       -0.791955        -2.99302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29443984     iterations=    18 aa     0.406454        -1.91737        0.108953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30878147     iterations=    10 aa      1.78476         1.16829       -0.894696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51298644     iterations=    13 aa     0.630713E-01   -0.957726        -1.13529    
guidesymopt> BEST orientation guidesym value     -21.43982038     for aa     -1.351073869        -1.694813206        0.9377513158E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0206125     RMS=    0.6055109007E-02
guidesymcheck> mean and sd:         0.3512739457        0.2900255384 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.2579755800        1.2579755800       -2.8244460161
       9        1.4127463251        1.4127463251       -3.6550833467
guidesymcheck> suggest replacing atom        9 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29327 E=     -120.1840076642 steps=  101 RMS= 0.67281E-02                               t=     1778.0
guidesymcheck> suggest replacing atom       42 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29328 E=     -119.1183103967 steps=   59 RMS= 0.70460E-02                               t=     1778.0
guidesymcheck> mean and sd:         0.3588860818        0.3066946072 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7206565312        1.8040866160       -2.5499364362
guidesymcheck> new minimum improves the energy from     -120.0206125     to     -120.1840077    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29329 E=    -120.314892124837     steps=   83 RMS= 0.59051E-02 Markov E=    -120.184007664208     t=     1778.0
guidesymopt> initial guidesym value for identity orientation=    -20.29173469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70126708    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33156669     iterations=     8 aa     0.400448        -1.73979        0.386911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40938449     iterations=     9 aa    -0.233370        -1.19340        0.137285E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70126708     iterations=    17 aa     -1.08401         2.26645         1.28103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41417598     iterations=     8 aa    -0.713610       -0.174081         2.19125    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70126708     iterations=    20 aa      1.24731        -2.86188        -1.57090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21959918     iterations=     7 aa      1.86447         1.03997        -1.74507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33156669     iterations=     8 aa    -0.861682         1.18508         1.11115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63155258     iterations=    10 aa    -0.885316        0.489720        0.402235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93453661     iterations=     8 aa    -0.206541        -1.76896        -1.46957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41858939     iterations=    10 aa     -2.08217       -0.373032        0.964151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26273953     iterations=    21 aa      2.86483       -0.269334       -0.403909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33156669     iterations=    10 aa      1.52087        -1.25640         1.28742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37404342     iterations=    21 aa     -3.19612       -0.486529       -0.447091E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.72739632     iterations=     9 aa     0.262519        0.942174        0.802953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33156669     iterations=     6 aa     0.707196         1.23041       -0.800244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17651483     iterations=     7 aa     0.634336         1.18897         1.44570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53817360     iterations=     9 aa     0.146340       -0.938167        -1.30557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26273953     iterations=    18 aa     0.261441       -0.428801         2.65491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05707902     iterations=    10 aa     -2.42195        0.437152       -0.248722    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.72739632     iterations=     7 aa     0.836985        0.483645       -0.626635    
guidesymopt> BEST orientation guidesym value     -21.72739632     for aa     0.8369851062        0.4836452331       -0.6266346046     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3148921     RMS=    0.5905055488E-02
guidesymcheck> mean and sd:         0.3126216668        0.2994701873 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.2363781196        1.2363781196       -3.2676017092
       1        1.4328085953        1.4328085953       -2.9424387411
guidesymcheck> suggest replacing atom        1 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29330 E=     -119.8010932017 steps=   94 RMS= 0.78140E-02                               t=     1778.1
guidesymcheck> suggest replacing atom       33 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29331 E=     -119.6494598794 steps=   42 RMS= 0.61010E-02                               t=     1778.1
guidesymcheck> mean and sd:         0.3094083781        0.2968699412 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6850602393        1.9639418541       -3.1813191106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29332 E=    -119.008449264178     steps=  114 RMS= 0.56546E-02 Markov E=    -120.314892124837     t=     1778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29333 E=    -119.523533517644     steps=  112 RMS= 0.78451E-02 Markov E=    -120.314892124837     t=     1778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29334 E=    -120.314234450437     steps=   52 RMS= 0.63976E-02 Markov E=    -120.314892124837     t=     1778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29335 E=    -119.571265459793     steps=  171 RMS= 0.72724E-02 Markov E=    -120.314234450437     t=     1778.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29336 E=    -119.273213724041     steps=   84 RMS= 0.78559E-02 Markov E=    -120.314234450437     t=     1778.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29337 E=    -120.035235549287     steps=  108 RMS= 0.71592E-02 Markov E=    -120.314234450437     t=     1778.5
guidesymopt> initial guidesym value for identity orientation=    -20.77958409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80091172    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73256255     iterations=     9 aa     -1.99495        -1.87256        -1.40444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43760842     iterations=    15 aa     0.849912         1.67549         1.57037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22001019     iterations=     6 aa      1.10050        0.240830E-01     2.90272    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.47376960     iterations=    15 aa    -0.720393        -2.09172        0.401775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65076947     iterations=     8 aa     0.593684        -1.08101         2.39101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65076947     iterations=    11 aa     0.781040        -1.05883         2.61575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43760842     iterations=    12 aa    -0.957906        -1.44197         1.45861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73256255     iterations=    16 aa      2.26276       -0.431317        0.764547    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47376960     iterations=    19 aa      2.56834        -1.43758         1.50452    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73256255     iterations=    20 aa     -1.05749        0.671319E-01     1.51364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65076947     iterations=    10 aa      1.12216         1.93170        0.318566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22001019     iterations=    10 aa      1.09071        0.666244E-02     2.87499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24999282     iterations=     8 aa     0.339731         1.86133        0.663948E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44884532     iterations=    14 aa    -0.659772E-01    -3.28863        -1.40500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30157504     iterations=     8 aa    -0.310082         1.36612        0.595369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65076947     iterations=    18 aa     0.987081E-01    -1.05316         1.67124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73256255     iterations=    27 aa     0.636097E-02     1.02446        -1.26362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73256255     iterations=     6 aa     0.796251         1.00639        -2.43350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69486732     iterations=    19 aa     -2.19144        0.221884        0.638738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65076947     iterations=    14 aa      1.91220         1.13919       -0.240069    
guidesymopt> BEST orientation guidesym value     -21.47376960     for aa    -0.7203934241        -2.091716791        0.4017745627     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0352355     RMS=    0.7159222524E-02
guidesymcheck> mean and sd:         0.3465425875        0.3312250594 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.3627071201        1.3627071201       -3.4424417687
       9        1.4577933493        1.4577933493       -3.2021451648
guidesymcheck> suggest replacing atom        9 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29338 E=     -119.3567926450 steps=   57 RMS= 0.64807E-02                               t=     1778.6
guidesymcheck> suggest replacing atom       23 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29339 E=     -118.7280497473 steps=   84 RMS= 0.78557E-02                               t=     1778.6
guidesymcheck> mean and sd:         0.3861449981        0.4210830953 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.7660068809        2.8453241297       -3.1748615593
      31        1.8310431082        1.9587568673       -2.9136981180
guidesymcheck> suggest replacing atom       31 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29340 E=     -119.6245329563 steps=  114 RMS= 0.70489E-02                               t=     1778.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29341 E=     -119.5603354640 steps=  146 RMS= 0.75946E-02                               t=     1778.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29342 E=    -118.390747298606     steps=   73 RMS= 0.67373E-02 Markov E=    -120.035235549287     t=     1778.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29343 E=    -119.713932538991     steps=  101 RMS= 0.76827E-02 Markov E=    -120.035235549287     t=     1778.9
guidesymopt> initial guidesym value for identity orientation=    -20.75323192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77025727    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25484788     iterations=    12 aa    -0.433311       -0.577807        -1.22770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33094501     iterations=    17 aa      1.13006         2.21705        -1.56333    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92858971     iterations=    12 aa      1.67527         2.09726         1.69091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18839641     iterations=    12 aa      1.95274        -1.03193         1.83293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37739934     iterations=    18 aa     0.271254         1.88455        0.864784E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48219806     iterations=    11 aa     -1.02030       -0.734636E-01    -2.12781    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14332794     iterations=     8 aa      1.14138       -0.525507        -2.37880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73405130     iterations=     6 aa     -1.24864         2.32828         1.28328    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14332794     iterations=     8 aa      1.10698       -0.147808        -1.85905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52224836     iterations=     8 aa     0.143400         2.29486       -0.920277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33094501     iterations=    17 aa     -2.11019       -0.276965E-01    0.841963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80271229     iterations=    13 aa      1.54427        -1.62102        0.151761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73405130     iterations=    26 aa     0.479366        -1.10039         2.28950    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14332794     iterations=     9 aa      1.05128        0.644646E-01    -1.51189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73405130     iterations=     9 aa    -0.701594       -0.603760       -0.227861E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09778356     iterations=     8 aa    -0.783475        0.539598        -1.01906    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14332794     iterations=     9 aa      1.82536        -1.97569         1.36191    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14332794     iterations=    12 aa     0.126578        0.984672         1.02757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23537279     iterations=    10 aa     -1.45540       -0.548027        0.149783    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14332794     iterations=    13 aa     -2.36158       -0.829078E-01   -0.907836    
guidesymopt> BEST orientation guidesym value     -21.14332794     for aa      1.825356055        -1.975688952         1.361909084     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7139325     RMS=    0.7682688818E-02
guidesymcheck> mean and sd:         0.3590221202        0.2678035124 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.2228904389        1.2228904389       -3.1797536092
guidesymcheck> mean and sd:         0.4072277029        0.3593476157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7822237238        2.3278671144       -3.2251512137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29344 E=    -119.673537924335     steps=  103 RMS= 0.70160E-02 Markov E=    -119.713932538991     t=     1779.0
guidesymopt> initial guidesym value for identity orientation=    -20.49274815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49934060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16295635     iterations=    13 aa     -2.12225       -0.117381         2.08161    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56773086     iterations=     9 aa      1.07888         1.07794        -2.81304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31391320     iterations=    19 aa      2.34950        -1.00650         2.03902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40703760     iterations=     6 aa     -1.47285        0.158478       -0.499515    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56773086     iterations=    21 aa      2.25245         1.06292         1.25470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49934060     iterations=    14 aa     -1.46473         2.80255       -0.765262E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16295635     iterations=    14 aa     -1.23218        -1.26184        -1.45192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45027011     iterations=     7 aa     -1.40178        -1.03051         2.32627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28425192     iterations=    14 aa    -0.558279         1.91683        0.877008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22605730     iterations=     6 aa     0.271639       -0.965702        -2.02300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51505591     iterations=    12 aa     0.456883         2.01018         1.95025    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08269958     iterations=    10 aa    -0.917533         2.35287         1.12724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56773086     iterations=    24 aa     -1.08499        0.382130E-02     1.36368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51505591     iterations=     9 aa    -0.835715         1.61429        -1.66177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45027011     iterations=     9 aa     -1.18757        0.528862        0.636280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62692489     iterations=     8 aa    -0.149288         2.79404        0.309049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62692489     iterations=     8 aa    -0.805255E-01   -0.392262        0.655240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56773086     iterations=    17 aa     -1.13386       -0.422439         1.99949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59021840     iterations=    16 aa     -1.75064         1.14111        0.303856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50483373     iterations=     7 aa     -1.19219         1.82838       -0.364761    
guidesymopt> BEST orientation guidesym value     -21.08269958     for aa    -0.9175334673         2.352867554         1.127240065     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6735379     RMS=    0.7016018156E-02
guidesymcheck> mean and sd:         0.4084806284        0.2926983759 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4248670973        0.3364558883 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6888258780        1.8906313839       -2.8482547996
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29345 E=    -119.013352726112     steps=   66 RMS= 0.66431E-02 Markov E=    -119.673537924335     t=     1779.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29346 E=    -119.420573264337     steps=  142 RMS= 0.73866E-02 Markov E=    -119.673537924335     t=     1779.1
guidesymopt> initial guidesym value for identity orientation=    -20.13645040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30914975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51460538     iterations=    14 aa     -1.02589        0.632301        -2.91927    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51460538     iterations=    15 aa    -0.926523       -0.147434E-01    -1.90281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33996431     iterations=    10 aa    -0.185181        -1.33620        -1.68925    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61460130     iterations=     9 aa     0.308952        0.975350        0.706990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21498494     iterations=     7 aa      1.89980        0.684398        0.556411    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66273821     iterations=    12 aa     -1.06095       -0.456229         2.38067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56620454     iterations=     8 aa      2.93251       -0.629526       -0.661831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16067691     iterations=     8 aa     0.978269        -1.79806         2.24685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23516718     iterations=    14 aa     0.878609        0.426581         2.10205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33996431     iterations=    10 aa     0.592877        -1.02393       -0.546176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16067691     iterations=     8 aa     -1.66461         1.86493         2.24243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51460538     iterations=    15 aa      2.31283        0.832886       -0.639468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33996431     iterations=    11 aa     -1.81276        0.837186        0.394126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51460538     iterations=    13 aa     -1.53800         2.16169         1.00478    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66273821     iterations=     7 aa    -0.937696        0.156467         1.35028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07893358     iterations=    13 aa     0.727597        -1.32808        0.623938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61460130     iterations=     9 aa    -0.354152         1.11758         1.80738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16067691     iterations=     9 aa     -1.48754       -0.252654       -0.645053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11464241     iterations=     8 aa    -0.321307        0.435145         2.33867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22304312     iterations=     9 aa    -0.296707E-01   -0.684010E-01   -0.754216    
guidesymopt> BEST orientation guidesym value     -20.66273821     for aa     -1.060948944       -0.4562286699         2.380666409     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4205733     RMS=    0.7386590591E-02
guidesymcheck> mean and sd:         0.4251328267        0.3480256858 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5066338605        1.5066338605       -3.3812915190
      47        1.9555561870        1.9555561870       -2.8348772333
guidesymcheck> suggest replacing atom       47 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29347 E=     -119.4442514702 steps=  103 RMS= 0.74532E-02                               t=     1779.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29348 E=     -119.2208859948 steps=   66 RMS= 0.77959E-02                               t=     1779.2
guidesymcheck> mean and sd:         0.4595513513        0.3717988583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5749797920        1.7157069457       -3.1471868232
guidesymcheck> new minimum improves the energy from     -119.4205733     to     -119.4442515    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29349 E=    -119.632723030168     steps=  112 RMS= 0.75811E-02 Markov E=    -119.444251470238     t=     1779.3
guidesymopt> initial guidesym value for identity orientation=    -20.19600030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73174203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73174203     iterations=    21 aa    -0.985057       -0.165204         1.65613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32882717     iterations=     9 aa      1.72198        0.881927         2.06154    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74007482     iterations=    14 aa      1.83869       -0.468654        0.661079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53050009     iterations=    11 aa    -0.340707E-01   -0.787432       -0.429078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30033451     iterations=     7 aa     0.381019       -0.816002        -2.62606    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94145246     iterations=    14 aa     0.446685        0.761852        0.430235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73174203     iterations=    15 aa    -0.330382        0.847844       -0.881946    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95498700     iterations=     9 aa     -1.86023         1.30556        0.302860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79245002     iterations=     9 aa      1.20313        0.782295         2.30645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30033451     iterations=     9 aa     0.543135        0.381690        0.710686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53050009     iterations=    10 aa      1.02363       -0.110225         2.39394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49136489     iterations=     6 aa      1.21066        -1.28003         1.05818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74478478     iterations=    12 aa     -1.28361        0.177859E-01     1.57295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26927634     iterations=     9 aa     -2.34016        0.650872         1.83856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43790686     iterations=     9 aa    -0.105689       -0.315519        -1.28163    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95498700     iterations=     9 aa     -2.39099        0.218649        0.822134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41887422     iterations=    20 aa      1.15232         1.06204        0.888096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79245002     iterations=     8 aa    -0.561528        -1.26844        -2.17725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45365276     iterations=     8 aa    -0.974239        0.753887       -0.248807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65385264     iterations=    11 aa      1.87447        -1.74962        -1.63092    
guidesymopt> BEST orientation guidesym value     -20.95498700     for aa     -1.860231663         1.305557161        0.3028597219     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6327230     RMS=    0.7581084369E-02
guidesymcheck> mean and sd:         0.4899215886        0.3637011061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6671363817        1.6671363817       -3.6111814945
guidesymcheck> mean and sd:         0.4804074770        0.3444886862 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29350 E=    -118.873169820972     steps=  151 RMS= 0.64729E-02 Markov E=    -119.632723030168     t=     1779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29351 E=    -119.609432359520     steps=  175 RMS= 0.63171E-02 Markov E=    -119.632723030168     t=     1779.5
guidesymopt> initial guidesym value for identity orientation=    -20.22972402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85427908    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62066124     iterations=    12 aa     0.420158       -0.582215       -0.105541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86150744     iterations=    11 aa     -1.12867       -0.329575         1.38874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62066124     iterations=    18 aa    -0.369785         2.45418       -0.471148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62066124     iterations=    11 aa     0.564340       -0.451959        0.411769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29876813     iterations=     7 aa      1.85753       -0.150711       -0.827701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53042500     iterations=    16 aa      1.73596        -2.30491        0.496087    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91158324     iterations=     9 aa     0.884108        0.539750       -0.686509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32836762     iterations=    13 aa      1.26138         2.98377        0.153916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38345534     iterations=    13 aa    -0.971841        0.934607        0.948894    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91158324     iterations=    24 aa    -0.492161         1.10935         1.91163    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91158324     iterations=    16 aa     -2.26674       -0.261665       -0.916979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34040034     iterations=     8 aa     0.608181         2.26546       -0.510501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57563829     iterations=    13 aa     -1.20030         2.93060       -0.946020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36965663     iterations=     8 aa     0.175239         2.11459        -2.26111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82838707     iterations=    11 aa      1.31111        0.391650         1.75290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86150744     iterations=     7 aa      1.66447         1.89038         1.45435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30598899     iterations=    12 aa    -0.675283         1.94603         1.62038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62066124     iterations=     7 aa     0.239980       -0.691169       -0.661736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99936964     iterations=     9 aa    -0.828328       -0.580711        0.909634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82838707     iterations=    11 aa     0.918466E-01     2.16258        -1.11489    
guidesymopt> BEST orientation guidesym value     -20.91158324     for aa     0.8841080786        0.5397499389       -0.6865087704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6094324     RMS=    0.6317083827E-02
guidesymcheck> mean and sd:         0.4399564487        0.3114216975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5243938454        1.5243938454       -3.6312514570
guidesymcheck> mean and sd:         0.4244973970        0.3070665141 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.3639258049        1.8932552430       -3.4034573523
      59        1.4447300156        1.9449007961       -3.5523678754
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29352 E=     -119.3994414997 steps=   87 RMS= 0.79218E-02                               t=     1779.6
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29353 E=     -118.9858151273 steps=   62 RMS= 0.70063E-02                               t=     1779.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29354 E=    -118.576069387975     steps=  133 RMS= 0.61364E-02 Markov E=    -119.609432359520     t=     1779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29355 E=    -119.816068126709     steps=  114 RMS= 0.48202E-02 Markov E=    -119.609432359520     t=     1779.8
guidesymopt> initial guidesym value for identity orientation=    -20.25836859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59195296    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70908163     iterations=    14 aa     -1.09779       -0.303885         1.69077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65042099     iterations=    12 aa     -1.11472         1.66315       -0.285704    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74389107     iterations=     9 aa     0.219874        -2.06098        -1.08607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65620712     iterations=    10 aa    -0.712013        0.488850        0.151185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60461055     iterations=    11 aa    -0.301469       -0.943501        0.551376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22796412     iterations=     8 aa     0.849193E-01    -1.38309        0.131934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33594857     iterations=    10 aa     0.703496E-01    0.948594E-01    -2.23856    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74389107     iterations=    15 aa     -1.28282        0.123572        0.930150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28800509     iterations=    10 aa    -0.316264        -2.18226         1.99136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28800509     iterations=    15 aa     -1.57141        0.633852       -0.552426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13305998     iterations=    12 aa     0.879828       -0.358628        -1.14415    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74389107     iterations=    12 aa    -0.400918        -2.18093        -1.41545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33594857     iterations=    17 aa      2.28078         2.19420        0.144294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36289438     iterations=     9 aa    -0.597408        0.226086        -2.77904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25285190     iterations=     8 aa      2.11050        -1.65666       -0.708956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65042099     iterations=    15 aa     -1.67860        -2.14815         1.76020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28800509     iterations=    10 aa     -1.33414        -1.19921         1.11243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59195296     iterations=    12 aa    -0.436277         2.35116        0.915021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60461055     iterations=    17 aa     -1.16250        0.109348        -1.91207    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74389107     iterations=    27 aa     -1.24796        0.240589        0.768152    
guidesymopt> BEST orientation guidesym value     -20.74389107     for aa     0.2198739171        -2.060981023        -1.086066224     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8160681     RMS=    0.4820240464E-02
guidesymcheck> mean and sd:         0.5280570390        0.5301451525 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        2.2116661823        2.2116661823       -3.5897423193
      50        2.2340630863        2.2340630863       -3.2681186719
      18        2.4618291941        2.4618291941       -3.4816006106
guidesymcheck> suggest replacing atom       18 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29356 E=     -118.9904020096 steps=   94 RMS= 0.55211E-02                               t=     1779.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29357 E=     -118.8397794012 steps=  110 RMS= 0.77767E-02                               t=     1779.9
guidesymcheck> mean and sd:         0.5255945303        0.4952602146 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        2.0220205033        3.2452610864       -3.4630344127
      62        2.2116661823        2.6378869134       -3.0636706875
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29358 E=     -119.3865269338 steps=   44 RMS= 0.63703E-02                               t=     1779.9
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29359 E=     -119.5035096800 steps=   70 RMS= 0.75113E-02                               t=     1780.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29360 E=    -119.214528426901     steps=   91 RMS= 0.67601E-02 Markov E=    -119.816068126709     t=     1780.0
guidesymopt> initial guidesym value for identity orientation=    -20.22323524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87988488    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87988488     iterations=    21 aa     -2.30149         1.33713        -1.11018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43044341     iterations=    10 aa    -0.381109         2.03693       -0.783775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87988488     iterations=    11 aa     0.874255        0.984369E-01    -1.14159    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87988488     iterations=    11 aa    -0.391697        0.990297         2.27880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43044341     iterations=     8 aa     0.503981         2.18343        -1.25540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59493786     iterations=    10 aa    -0.681969         1.23033         1.15328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22806283     iterations=     9 aa      1.20979        0.107123        0.454890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57350468     iterations=    13 aa    -0.707188E-01   -0.374114        0.546110    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29331500     iterations=     9 aa      1.60810        0.560558         1.10661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71680137     iterations=     4 aa    -0.356798         1.15892       -0.724057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35399472     iterations=     8 aa     -1.45193         1.47952         1.60224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13661189     iterations=     6 aa      1.62836       -0.117074         1.16242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22806283     iterations=    10 aa     -1.78432        0.795071       -0.328482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59493786     iterations=    10 aa    -0.930814        -1.60622       -0.487319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59493786     iterations=     8 aa     0.836371         1.07133       -0.822944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49169999     iterations=    13 aa    -0.307831         1.33057        0.176139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13385596     iterations=     6 aa    -0.397396         1.21895        -1.88004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54006021     iterations=    15 aa      1.91025       -0.907181       -0.863415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49169999     iterations=    12 aa     -1.32389        -1.44067        -1.20927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21405255     iterations=    11 aa     0.781697         1.01258         1.22253    
guidesymopt> BEST orientation guidesym value     -20.87988488     for aa     -2.301485503         1.337125885        -1.110177027     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2145284     RMS=    0.6760105183E-02
guidesymcheck> mean and sd:         0.4710269227        0.3654480784 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532814856        0.3251489271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29361 E=    -119.225430190061     steps=   79 RMS= 0.54514E-02 Markov E=    -119.214528426901     t=     1780.1
guidesymopt> initial guidesym value for identity orientation=    -20.46919900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15877856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67058935     iterations=    10 aa     0.243756       -0.351400E-01    -2.92986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56019502     iterations=    20 aa     -1.69402        -2.51646         1.42845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88807122     iterations=    16 aa    -0.719649       -0.684957       -0.558035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67058935     iterations=    27 aa     -1.17131         3.05790       -0.156884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88807122     iterations=    15 aa    -0.416995       -0.886817        0.122294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88807122     iterations=    19 aa     0.796316       -0.948566         2.16974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67058935     iterations=    16 aa     0.515577E-01    0.158845       -0.138925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16766482     iterations=     6 aa     -1.68633         1.18733         1.86149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51288210     iterations=     8 aa     -1.86039        0.349581         2.46083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88807122     iterations=    12 aa      2.00315         1.01154       -0.672390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67058935     iterations=    29 aa      2.26233        -2.05224        0.225081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49753486     iterations=    10 aa     0.338614         1.66009       -0.929060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29210482     iterations=    13 aa      1.34944        -1.92971        -1.44232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79892690     iterations=    13 aa     -1.02369        0.365632        -1.94041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64989890     iterations=    15 aa     0.823968         2.19322        -1.42664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46779533     iterations=    13 aa     0.853768         1.26742         1.28581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67058935     iterations=    18 aa     -2.63730        -1.47510       -0.184179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67058935     iterations=    10 aa     0.634778E-01    -2.97919        0.653957E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88807122     iterations=    16 aa      1.04211         1.89462        0.371125E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39595274     iterations=    10 aa     -1.36625       -0.357264        -1.42692    
guidesymopt> BEST orientation guidesym value     -21.15877856     for aa     0.9512756871       -0.7017131902E-01    -1.550772254     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.2254302     RMS=    0.5451388470E-02
guidesymcheck> mean and sd:         0.4317933612        0.3163236810 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4490374154        0.3869703802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.2389142338        3.3831675508       -3.7403579805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29362 E=    -119.257790028038     steps=  109 RMS= 0.63973E-02 Markov E=    -119.225430190061     t=     1780.2
guidesymopt> initial guidesym value for identity orientation=    -20.30182881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18472289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63137507     iterations=    10 aa     -1.39885        0.936143       -0.407776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59636342     iterations=     8 aa    -0.375133        -1.72645       -0.417510E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63137507     iterations=    10 aa      1.39336        0.878491         1.40058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42141651     iterations=    10 aa    -0.160581         1.06003       -0.330088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53710076     iterations=     9 aa     0.897118         1.21649        -1.53054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66346079     iterations=    12 aa     -1.98024       -0.208149         1.08141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07154236     iterations=    17 aa    -0.873824E-01    -1.08774         1.32497    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18472289     iterations=    10 aa     0.914041        0.921059E-01    -1.16865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66346079     iterations=    10 aa     -1.52869         1.02948        0.136641    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18472289     iterations=    12 aa     -1.01045        -2.08013        0.407218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01447010     iterations=    10 aa      2.11964       -0.238717        -1.00149    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18472289     iterations=    12 aa    -0.654234         1.01621         2.59405    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18472289     iterations=    24 aa    -0.894841        -2.14390        0.464508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82177688     iterations=    14 aa      1.20208         2.17678        -1.40845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07154236     iterations=    11 aa     -1.13066        0.160756        -1.63375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82177688     iterations=    12 aa     0.468460       -0.978105       -0.608889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75165739     iterations=    12 aa      2.17854       -0.870758        0.501461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32809759     iterations=     8 aa     -2.85568        -1.38542        0.252905    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52814744     iterations=    11 aa     0.498903        -2.84719        0.441526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07154236     iterations=     8 aa      2.27698       -0.899071        -1.21919    
guidesymopt> BEST orientation guidesym value     -21.18472289     for aa     -1.010447130        -2.080133081        0.4072177224     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2577900     RMS=    0.6397271179E-02
guidesymcheck> mean and sd:         0.4286809745        0.3759496577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8727030013        1.8727030013       -3.6687552255
guidesymcheck> mean and sd:         0.4360726395        0.3710384353 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29363 E=    -118.784732257125     steps=   85 RMS= 0.70923E-02 Markov E=    -119.257790028038     t=     1780.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29364 E=    -118.168554469309     steps=  121 RMS= 0.78445E-02 Markov E=    -119.257790028038     t=     1780.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29365 E=    -119.585912737380     steps=  113 RMS= 0.79021E-02 Markov E=    -119.257790028038     t=     1780.4
guidesymopt> initial guidesym value for identity orientation=    -20.53825857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88408939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50989230     iterations=     7 aa     -1.47509         1.51336        0.832282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64982074     iterations=    17 aa     -1.72798        0.463811         1.86495    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92664697     iterations=    24 aa     0.890365        0.222490       -0.698267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75528106     iterations=     8 aa     0.412140E-01   -0.848556        0.758031    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18003928     iterations=    11 aa      1.23821        0.276274         1.74175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59598198     iterations=    12 aa      1.12726         1.00200       -0.195647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59628901     iterations=    20 aa     0.502729        -1.04135        0.240275    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75528106     iterations=    12 aa     -1.22246         2.15847        0.832606    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36960757     iterations=    19 aa    -0.336943        -1.00960        0.871328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81235264     iterations=    30 aa      1.36360         2.93202        0.196269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42803208     iterations=     7 aa    -0.402958       -0.702569        -2.71579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59628901     iterations=    10 aa     -2.04538        0.762917         1.11160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38215129     iterations=    12 aa      1.80729        0.920342        -1.37102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64915129     iterations=    11 aa    -0.236888         3.12614       -0.463505    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36960757     iterations=    17 aa     0.643836E-01    -1.15128         1.54673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56855137     iterations=     8 aa      2.23730        -1.55761        0.702529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78614145     iterations=    16 aa      1.34163       -0.582376        -1.85629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18003928     iterations=    17 aa     -1.53251        -2.44031         1.71146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06259721     iterations=    23 aa    -0.940533        0.260744         1.58141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18003928     iterations=    16 aa      1.21614        0.107987         1.51625    
guidesymopt> BEST orientation guidesym value     -21.36960757     for aa    -0.3369429929        -1.009600012        0.8713282266     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5859127     RMS=    0.7902127381E-02
guidesymcheck> mean and sd:         0.4185630575        0.3292199482 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4050071951        0.3037789926 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29366 E=    -119.603553880952     steps=  125 RMS= 0.78173E-02 Markov E=    -119.585912737380     t=     1780.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.35335295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00949041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68613802     iterations=     7 aa     0.460325        0.599420         1.40291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71378196     iterations=    13 aa    -0.952581        0.382106         1.37579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52999667     iterations=    12 aa      1.46221         2.02608        0.886392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49320114     iterations=     9 aa      1.57536        -1.30400         1.43790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62411873     iterations=    12 aa      1.58174       -0.630153       -0.520861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71378196     iterations=     9 aa    -0.952667        0.381984         1.37605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23337402     iterations=     8 aa     -1.38253         1.31210         1.87132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68613802     iterations=    10 aa     -1.01415         2.65849        -1.00894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66008783     iterations=     5 aa      1.29072        -2.59014       -0.403291E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49320114     iterations=     7 aa      1.39954        0.682857        -1.55915    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08950071     iterations=    12 aa     0.433223        -1.16481         2.13953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27037110     iterations=     5 aa     -1.16511        -1.47176         2.26344    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08950071     iterations=    18 aa     -1.09993        0.112778        -1.52639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49320114     iterations=     7 aa     0.852033        -1.66771        0.908016    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08950071     iterations=    11 aa    -0.184952        -1.04230         1.20048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00949041     iterations=    13 aa      1.06010       -0.260811        0.939710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52179782     iterations=     7 aa     0.665800        -2.37807        0.685427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42421875     iterations=     9 aa     -1.89857       -0.583920        -1.86194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83083590     iterations=    13 aa      1.03162       -0.185907        -1.49348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74156791     iterations=    10 aa     0.167198E-01    0.787917        -1.34787    
guidesymopt> BEST orientation guidesym value     -21.08950071     for aa     0.4332226355        -1.164814992         2.139530501     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6035539     RMS=    0.7817289838E-02
guidesymcheck> mean and sd:         0.4587259513        0.3676361970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8782994087        1.8782994087       -2.9710003445
guidesymcheck> mean and sd:         0.4168761099        0.2870850634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.2788903592        1.3861491121       -3.1688679945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29367 E=    -119.569294237470     steps=  134 RMS= 0.72248E-02 Markov E=    -119.603553880952     t=     1780.7
guidesymopt> initial guidesym value for identity orientation=    -20.52432356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23702808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23428462     iterations=    13 aa     -1.55408        -1.62751        0.235966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58485523     iterations=    10 aa      1.47179         2.34411       -0.426033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04911363     iterations=    12 aa    -0.979671        0.115128E-01     1.45031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58485523     iterations=    19 aa      2.09338         1.91889       -0.552626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44327221     iterations=    10 aa     0.122102         2.81678       -0.514404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85559511     iterations=    10 aa     0.614516        0.171732        -1.34696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09216601     iterations=     9 aa     -2.05048        0.562475        0.774089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44045049     iterations=    17 aa     -1.30549        0.149319         1.41016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29503900     iterations=    10 aa    -0.377073E-01     2.65101       -0.887362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46940567     iterations=    16 aa     -1.44545        0.744601       -0.140452    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81252529     iterations=     9 aa    -0.842329E-01    0.117309        0.428289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29728893     iterations=    12 aa    -0.343035       -0.571203         1.77046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72172982     iterations=    10 aa      1.60145         1.15050        0.477796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60479102     iterations=    13 aa      1.34653         1.35525       -0.606384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57162329     iterations=    10 aa    -0.247498E-01    -1.61330        -1.01470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58485523     iterations=    12 aa     -1.14750         2.44061        0.171303    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23702808     iterations=    11 aa     -1.10732        0.548064        -2.20937    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23428462     iterations=    15 aa     -2.01239       -0.992030       -0.143175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60479102     iterations=    13 aa    -0.329908        -1.23425        0.135593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50293078     iterations=    10 aa    -0.294082         2.30862        0.304543    
guidesymopt> BEST orientation guidesym value     -21.23702808     for aa     -1.107320020        0.5480642981        -2.209365013     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5692942     RMS=    0.7224775869E-02
guidesymcheck> mean and sd:         0.4406444854        0.3408595255 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4337777502        0.3405431761 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29368 E=    -119.532687424501     steps=  133 RMS= 0.63139E-02 Markov E=    -119.569294237470     t=     1780.8
guidesymopt> initial guidesym value for identity orientation=    -20.15920786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45302009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18203117     iterations=    10 aa     -2.06070        -2.13687       -0.775216    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57118121     iterations=    20 aa    -0.180394        -2.32334        0.755683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15229526     iterations=    12 aa    -0.871387         1.70284        0.786164    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70516145     iterations=    12 aa      2.41568       -0.550625       -0.931300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96027510     iterations=     8 aa     -1.17916        0.598649        0.502774E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98537842     iterations=     8 aa    -0.275160        -1.21639         2.52224    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70516145     iterations=    14 aa      2.15725        0.809840       -0.380598    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70516145     iterations=    13 aa     0.733686        -1.01218         2.68928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18597473     iterations=     9 aa     -1.35717        -1.37089         1.28060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24485719     iterations=     7 aa     0.278249       -0.285465       -0.320755    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70516145     iterations=     7 aa      1.35876         1.83657        0.219987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57118121     iterations=    16 aa     0.570519        -2.39015         1.04403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45302009     iterations=    11 aa    -0.766176E-03    -1.00682        -1.25857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45302009     iterations=    11 aa      1.10298        0.181060         1.92199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22302302     iterations=    11 aa      2.39320       -0.655226       -0.455141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31930615     iterations=    15 aa    -0.562885         1.90812       -0.629397    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24485719     iterations=    17 aa      1.70228        -3.04743        0.289886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57118121     iterations=    15 aa    -0.222543         1.06120         1.82026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41811165     iterations=    10 aa    -0.591535E-01     1.28490        0.367939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48669413     iterations=    14 aa     0.854304        -2.08023       -0.421340    
guidesymopt> BEST orientation guidesym value     -20.70516145     for aa      2.415680820       -0.5506253707       -0.9312995949     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5326874     RMS=    0.6313891985E-02
guidesymcheck> mean and sd:         0.4278664387        0.2607207872 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4754304580        0.3441024387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6771426789        2.5740293036       -3.5236842215
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29369 E=    -119.584670066979     steps=  108 RMS= 0.78052E-02 Markov E=    -119.532687424501     t=     1780.9
guidesymopt> initial guidesym value for identity orientation=    -19.87515346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49591168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01900085     iterations=     9 aa    -0.338120        -1.88190        0.246079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14477584     iterations=    10 aa    -0.261219       -0.443653E-01     2.34740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94271692     iterations=    11 aa    -0.344611         2.10306         2.02484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14477584     iterations=    11 aa     0.230233        0.192951        -2.85248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48940430     iterations=    16 aa     -1.62166         1.37618       -0.567405E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08539968     iterations=     7 aa      2.00996        0.266434        -1.77892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79849695     iterations=    17 aa    -0.178386        0.616701        -2.82085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48940430     iterations=    17 aa    -0.548419         2.16090       -0.766695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19114189     iterations=    11 aa     -1.08246         1.56231        -1.02471    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51057125     iterations=    10 aa    -0.974185        0.478229        0.784594    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72767601     iterations=    12 aa      2.20624        -1.49511        -1.24366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83926757     iterations=     9 aa     0.388416        0.424128E-01   -0.464461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51057125     iterations=    12 aa      2.16928       -0.397308        0.836012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51057125     iterations=    12 aa    -0.694063        -2.21296        -1.12398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51057125     iterations=    15 aa      1.74223        -1.18537        0.354364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48940430     iterations=    16 aa     0.638800       -0.800927       -0.441061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92578912     iterations=    13 aa     -2.17476       -0.719260        0.175736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79849695     iterations=    15 aa    -0.113559        0.677202        -3.04160    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72767601     iterations=     9 aa      1.87366         1.24988       -0.164976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19114189     iterations=    11 aa     -1.68515       -0.872335         1.01273    
guidesymopt> BEST orientation guidesym value     -20.72767601     for aa      2.206241830        -1.495113264        -1.243656350     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5846701     RMS=    0.7805171421E-02
guidesymcheck> mean and sd:         0.3985311357        0.2573553190 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355885068        0.3285193553 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29370 E=    -118.827121190748     steps=   91 RMS= 0.76319E-02 Markov E=    -119.584670066979     t=     1781.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29371 E=    -119.386715750086     steps=   84 RMS= 0.61122E-02 Markov E=    -119.584670066979     t=     1781.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29372 E=    -119.934172821899     steps=   58 RMS= 0.78097E-02 Markov E=    -119.584670066979     t=     1781.0
guidesymopt> initial guidesym value for identity orientation=    -19.89078340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21632867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91478101     iterations=    10 aa     0.600838         1.01596       -0.265446    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36498872     iterations=    14 aa      1.00744        0.371399         1.77266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91478101     iterations=    11 aa     -2.41689        0.577212        -1.63874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93044169     iterations=     7 aa     0.367786        0.837139         2.33630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87779282     iterations=    10 aa     0.489688         1.75724       -0.247384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08283201     iterations=    11 aa     -2.48122       -0.652231       -0.527596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07959433     iterations=     9 aa      2.46294         1.72920        0.636198E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36498872     iterations=     9 aa     -1.78114         1.32108       -0.287505E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07658966     iterations=    10 aa     -1.77787       -0.559056        -1.63892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31324978     iterations=     9 aa    -0.284166        0.985218         1.85558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87779282     iterations=     8 aa     -1.85341        0.225690E-01    -2.36901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08250431     iterations=    14 aa     -1.22728        -2.72903       -0.154154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87852375     iterations=    13 aa     -3.06776        0.497562         1.12504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99605086     iterations=    15 aa    -0.856971         2.53939         1.67067    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80767176     iterations=     7 aa    -0.775629       -0.440414       -0.407747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34773287     iterations=     9 aa     0.660021       -0.798737       -0.364305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21632867     iterations=    11 aa     -1.82881        -1.74379         1.10314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07658966     iterations=     8 aa     -1.44655         1.13170         1.63577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13146616     iterations=    11 aa     0.299478        -1.77381        0.434759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88063036     iterations=     6 aa      1.93873       -0.643961         1.36219    
guidesymopt> BEST orientation guidesym value     -20.80767176     for aa    -0.7756293080       -0.4404135464       -0.4077471408     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9341728     RMS=    0.7809666390E-02
guidesymcheck> mean and sd:         0.4187273825        0.3334752020 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3907283969        0.2772863401 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29373 E=    -119.768915392502     steps=  126 RMS= 0.72852E-02 Markov E=    -119.934172821899     t=     1781.1
guidesymopt> initial guidesym value for identity orientation=    -19.69743720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46195047    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77185644     iterations=    10 aa    -0.667571       -0.619168        0.373122E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77447296     iterations=    10 aa    -0.870004       -0.659830         1.50307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85288864     iterations=    10 aa      1.02180       -0.371631         1.64305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46195047     iterations=    15 aa    -0.749517        0.798574        0.206902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46195047     iterations=    12 aa     -1.06694        0.419789        0.997048    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08289338     iterations=     9 aa     -1.31444        0.948684         1.75388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84193656     iterations=    10 aa     -2.24137         1.93929        0.211708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71020729     iterations=     8 aa     0.336024       -0.194370        -1.78404    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77185644     iterations=    15 aa      2.35909       -0.776164        -1.05185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99779650     iterations=    13 aa    -0.226952        0.954466E-01     2.04877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67437571     iterations=    11 aa      1.46217         1.21624       -0.651862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25582132     iterations=     7 aa    -0.920307        -1.80516        0.392103    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77185644     iterations=     7 aa     0.363122E-01    -1.02987         1.62025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92017062     iterations=     8 aa      1.43908       -0.962846        -1.19722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70628950     iterations=     7 aa     -1.48551       -0.429735        -1.08491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85288864     iterations=    10 aa     -2.63376       -0.459228         1.36895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92080819     iterations=     9 aa      1.61526        0.729625        0.580858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87971497     iterations=     8 aa    -0.622035        -2.40525       -0.503466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46195047     iterations=    11 aa     -1.33078       -0.436947         2.18478    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77185644     iterations=    14 aa      2.37208       -0.643266        -1.00751    
guidesymopt> BEST orientation guidesym value     -20.77185644     for aa      2.372078561       -0.6432660985        -1.007507851     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7689154     RMS=    0.7285169055E-02
guidesymcheck> mean and sd:         0.3905951902        0.3021309341 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4153227114        0.3378684454 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29374 E=    -119.316833015745     steps=   80 RMS= 0.71822E-02 Markov E=    -119.768915392502     t=     1781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29375 E=    -119.371727524127     steps=  177 RMS= 0.58552E-02 Markov E=    -119.768915392502     t=     1781.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29376 E=    -120.298324158110     steps=  169 RMS= 0.74059E-02 Markov E=    -119.768915392502     t=     1781.4
guidesymopt> initial guidesym value for identity orientation=    -19.70961868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46833829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59860565     iterations=    16 aa     0.264399E-01    0.670651        -2.57073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62984680     iterations=     9 aa     0.887154E-01    0.509734        -1.99439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67405557     iterations=    12 aa     0.661354        -1.99518        -2.13605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12140105     iterations=    19 aa     0.641042E-01     1.05713        -1.22639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12140105     iterations=    10 aa    -0.622630        0.766143        0.130461    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46833829     iterations=     9 aa      1.86934         1.19596       -0.226551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95305605     iterations=    11 aa    -0.739537        0.136852        -1.22883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62984680     iterations=     8 aa    -0.446029        0.888609E-01     1.04411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12140105     iterations=    25 aa      2.37212        0.280639E-02     1.04505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77227729     iterations=     8 aa     0.639891        0.796147        0.628309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81284589     iterations=    11 aa     -1.01893        -1.79473        0.154474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64832227     iterations=    13 aa     0.396179         1.93718        -2.25003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88022618     iterations=     9 aa    -0.244462        0.809976E-01    -2.09388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97746278     iterations=     8 aa    -0.561491        -1.66143       -0.232455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71861585     iterations=     7 aa     -1.74357        0.113271        -2.40836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64832227     iterations=    11 aa     0.373058        -1.95446        -1.53753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64832227     iterations=    11 aa      1.43916       -0.946017       -0.420031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98176349     iterations=     8 aa     -1.92979         1.05161        0.967933E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60516035     iterations=     6 aa     0.823551E-01    -1.35779         2.04138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12140105     iterations=    18 aa     0.556200E-01     1.05582        -1.21207    
guidesymopt> BEST orientation guidesym value     -20.46833829     for aa      1.869337154         1.195963674       -0.2265507562     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2983242     RMS=    0.7405929906E-02
guidesymcheck> mean and sd:         0.4330590641        0.3166693119 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4490680478        0.3350840612 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29377 E=    -119.753545575801     steps=  130 RMS= 0.66849E-02 Markov E=    -120.298324158110     t=     1781.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29378 E=    -119.454941691342     steps=  106 RMS= 0.79031E-02 Markov E=    -120.298324158110     t=     1781.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29379 E=    -119.851458165278     steps=   74 RMS= 0.73594E-02 Markov E=    -120.298324158110     t=     1781.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29380 E=    -120.374268728478     steps=   96 RMS= 0.74003E-02 Markov E=    -120.298324158110     t=     1781.7
guidesymopt> initial guidesym value for identity orientation=    -19.61593284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72174387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.72174387     iterations=    11 aa      1.43656        0.739784E-01     1.20550    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39377492     iterations=    10 aa    -0.668498        0.732831        0.243034    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39377492     iterations=    10 aa      2.22344         1.71403         1.51225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37871211     iterations=     8 aa    -0.988191        0.335944E-01     1.28602    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39377492     iterations=    16 aa    -0.854412        0.545467        0.724328    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05935260     iterations=    10 aa     -2.51550       -0.326337        0.920801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64233465     iterations=     6 aa     0.942825       -0.222447         2.78790    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49886038     iterations=    11 aa    -0.994551        0.286596E-01    -1.41971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65302843     iterations=    11 aa      1.59154        -2.18637       -0.423418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37871211     iterations=    16 aa     0.784792E-01     1.04485        -1.68736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80855139     iterations=     9 aa    -0.258726        0.159409        -2.86205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65302843     iterations=     6 aa      2.63293       -0.206758        0.147605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05935260     iterations=    13 aa     -2.51760       -0.544416        0.983496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39377492     iterations=    17 aa    -0.876045        0.518715        0.785566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39377492     iterations=    10 aa     -1.01770        0.304484         1.22788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64233465     iterations=    20 aa      1.59626         1.97047       -0.458087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37871211     iterations=    12 aa    -0.994479        0.855937E-02     1.33242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65302843     iterations=     6 aa    -0.491537        0.130982        0.678174E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22893902     iterations=    14 aa     -1.92433        0.958542        0.276448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79780994     iterations=    16 aa     -1.36260        0.923606        -1.24072    
guidesymopt> BEST orientation guidesym value     -20.49886038     for aa    -0.9945514681        0.2865959990E-01    -1.419713672     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3742687     RMS=    0.7400333201E-02
guidesymcheck> mean and sd:         0.4267822876        0.3076346913 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4143699547        0.2904325103 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29381 E=    -120.531479488770     steps=   64 RMS= 0.58793E-02 Markov E=    -120.374268728478     t=     1781.7
guidesymopt> initial guidesym value for identity orientation=    -19.73118148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87906276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68102751     iterations=    10 aa    -0.824238       -0.303913        0.653710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78972194     iterations=     8 aa    -0.998476E-01   -0.175474        0.276162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83838599     iterations=    13 aa    -0.813505         1.53050        0.500408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82913988     iterations=     9 aa     -2.09015         1.06586         1.64124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27729132     iterations=    12 aa     -1.08466       -0.402204         2.01150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05266173     iterations=    17 aa     0.344378E-01    0.173061       -0.499752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41744042     iterations=     9 aa     -1.00451        0.443196        0.982188    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87906276     iterations=    14 aa     0.464930        -1.08292         2.24249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82913988     iterations=     9 aa     -1.12928         1.71331         1.07500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05475538     iterations=    11 aa     -1.09320        -2.05068        0.266125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79056557     iterations=    11 aa    -0.815646        -2.57280         1.44349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59363888     iterations=     7 aa     0.962939         1.14073        0.240138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65584763     iterations=     7 aa      1.35387       -0.694346        -1.05155    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79056557     iterations=     9 aa    -0.694987        -2.64954         1.46945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41744042     iterations=    10 aa     0.738131        -1.97413       -0.305915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41744042     iterations=    11 aa      1.35152        0.870729        -2.77764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04280424     iterations=    13 aa     0.623779        -2.45302         1.14465    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87906276     iterations=    11 aa     -1.03581        0.165272        -1.66474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05266173     iterations=    11 aa    -0.148989        0.126429         1.62154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86627548     iterations=    13 aa     0.388280         1.32076       -0.194639    
guidesymopt> BEST orientation guidesym value     -20.87906276     for aa      2.377867506       -0.3200644399       -0.9160268529     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5314795     RMS=    0.5879291174E-02
guidesymcheck> mean and sd:         0.3912359291        0.3103623037 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3922737890        0.3068994334 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29382 E=    -118.250336684406     steps=  147 RMS= 0.64057E-02 Markov E=    -120.531479488770     t=     1781.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29383 E=    -120.422719881124     steps=   90 RMS= 0.55654E-02 Markov E=    -120.531479488770     t=     1781.9
guidesymopt> initial guidesym value for identity orientation=    -19.50990793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47345683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71021803     iterations=    15 aa    -0.182171        -1.35954       -0.406322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93500776     iterations=     7 aa     -2.15864        0.327992        0.804676E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86101468     iterations=     6 aa     -1.39495        -1.25346       -0.888507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93500776     iterations=     9 aa    -0.390818         2.49012        -1.21888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18254346     iterations=    14 aa    -0.773123         2.18995       -0.251293    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97002801     iterations=     9 aa    -0.323455         1.15364         2.17869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69970279     iterations=    13 aa    -0.501926        0.184610        0.664637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71021803     iterations=     8 aa     -1.11885        -1.05945        -1.51739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66561517     iterations=    13 aa    -0.592834         1.45075         1.45185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86101468     iterations=     8 aa     0.435431         1.28882       -0.192840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91771782     iterations=    10 aa    -0.315376E-01     2.73260         1.02499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93500776     iterations=    10 aa     -1.80973         1.28150       -0.443284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45675071     iterations=    15 aa      2.30824         1.12257         1.53912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71021803     iterations=    19 aa     -1.16723         1.44420        0.811693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45675071     iterations=    10 aa      1.65226        -1.25732        0.400216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01846053     iterations=    20 aa     0.883378        0.730018         2.42708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91771782     iterations=     7 aa    -0.459401        0.971619        -2.71000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99695986     iterations=    10 aa    -0.999959        -2.09433        0.309025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83459952     iterations=     8 aa    -0.159474         2.13870       -0.810434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28947359     iterations=    15 aa     -1.43623        -1.45434       -0.471727E-01
guidesymopt> BEST orientation guidesym value     -20.47345683     for aa      2.134891819        0.7537607800       -0.4003562780     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4227199     RMS=    0.5565362994E-02
guidesymcheck> mean and sd:         0.4277594033        0.2778551794 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4229223250        0.2755974882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.3328025997        1.6199452012       -3.4579931861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29384 E=    -119.885989960615     steps=  100 RMS= 0.69087E-02 Markov E=    -120.422719881124     t=     1782.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29385 E=    -119.693957584468     steps=   63 RMS= 0.74759E-02 Markov E=    -120.422719881124     t=     1782.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29386 E=    -119.609611884758     steps=  134 RMS= 0.72483E-02 Markov E=    -120.422719881124     t=     1782.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29387 E=    -120.622101745567     steps=  217 RMS= 0.66855E-02 Markov E=    -120.422719881124     t=     1782.2
guidesymopt> initial guidesym value for identity orientation=    -19.77648655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17898075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69759718     iterations=    11 aa     0.924196       -0.235886         2.32039    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31439934     iterations=     9 aa     0.158715       -0.830156       -0.950690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85305728     iterations=     6 aa     -1.59403       -0.266087        0.402057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31439934     iterations=    21 aa     -2.41189        0.386219        0.690923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17898075     iterations=    11 aa     0.933596        0.784979E-01    -1.36165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94751840     iterations=     9 aa     0.264819E-01     1.78107       -0.174738    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.31439934     iterations=    26 aa     0.167726E-01     2.43668       -0.674335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27588876     iterations=    12 aa      1.56618         2.32970         1.63438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09572392     iterations=     8 aa     0.955864        -1.49168         1.13373    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38768864     iterations=    12 aa     0.306584         1.19452        -1.56713    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38768864     iterations=    11 aa      2.15078         1.63369         1.64140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69759718     iterations=    16 aa      2.89545        0.328982        -1.12891    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54530488     iterations=    10 aa     -1.03723        0.408085        -1.96808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31439934     iterations=    14 aa     0.981325        0.395172         2.34520    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54530488     iterations=    10 aa    -0.831989       -0.420447       -0.430655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09572392     iterations=    14 aa     -1.04992         1.29716         1.36409    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68967671     iterations=     9 aa    -0.207028         1.94158         1.09237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31439934     iterations=    29 aa     0.517234E-01     2.44065       -0.686972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14672378     iterations=    11 aa     -2.68820        -1.49036       -0.242662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68297206     iterations=    17 aa    -0.915439        -1.54000        0.962396    
guidesymopt> BEST orientation guidesym value     -20.54530488     for aa    -0.8319886106       -0.4204465604       -0.4306546895     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6221017     RMS=    0.6685503954E-02
guidesymcheck> mean and sd:         0.4636844270        0.3724486300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8408835102        1.8408835102       -3.8574372087
guidesymcheck> mean and sd:         0.4486579153        0.3477238541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4942459854        1.7908890258       -3.7032105475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29388 E=    -120.372296514370     steps=   73 RMS= 0.78253E-02 Markov E=    -120.622101745567     t=     1782.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29389 E=    -119.766548706260     steps=   83 RMS= 0.66235E-02 Markov E=    -120.622101745567     t=     1782.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29390 E=    -119.958194841927     steps=   74 RMS= 0.62859E-02 Markov E=    -120.622101745567     t=     1782.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29391 E=    -120.448473199827     steps=   79 RMS= 0.65077E-02 Markov E=    -120.622101745567     t=     1782.5
guidesymopt> initial guidesym value for identity orientation=    -19.72128392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29447035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46306486     iterations=    15 aa     0.378175         1.21768        -1.61887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82717644     iterations=     9 aa    -0.798171        -1.30062        -1.03208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99358834     iterations=    14 aa      1.69287         2.82703        0.202620    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46306486     iterations=    11 aa     -1.29516       -0.230406E-01     1.70851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41358788     iterations=     9 aa     0.177539         2.35940        0.859258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80901085     iterations=    15 aa      1.80594        0.673092       -0.651607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67412325     iterations=     8 aa    -0.915272        -1.73547        0.978826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82717644     iterations=     8 aa     -1.81998        0.787348         1.53271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11143950     iterations=    12 aa     0.526430       -0.782687        0.477700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13973062     iterations=     6 aa    -0.211212         2.34771       -0.642587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29447035     iterations=    14 aa     -2.49036        0.332384       -0.948365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99358834     iterations=    10 aa     0.146506        0.171908        -1.63458    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.46306486     iterations=    12 aa     0.731280         1.18013        -2.04414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.57011681     iterations=    11 aa      2.14974        -1.22989       -0.356612E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73641036     iterations=    11 aa      1.41043        0.470617        0.594687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41358788     iterations=    11 aa     0.797071        -1.10313         2.71884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99358834     iterations=    15 aa      1.39424        -2.60236        0.109921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80569601     iterations=     8 aa     -1.02410         2.41123       -0.166279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29447035     iterations=     8 aa      1.18475        -2.32690         1.09277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79713408     iterations=    11 aa     -1.58222        -1.83824        0.509064    
guidesymopt> BEST orientation guidesym value     -20.46306486     for aa     0.3781746729         1.217677369        -1.618872364     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4484732     RMS=    0.6507708296E-02
guidesymcheck> mean and sd:         0.4766947028        0.4033103179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4952744843        0.4362407999 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29392 E=    -119.993879988243     steps=  121 RMS= 0.51254E-02 Markov E=    -120.448473199827     t=     1782.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29393 E=    -120.335286639261     steps=  112 RMS= 0.75331E-02 Markov E=    -120.448473199827     t=     1782.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29394 E=    -120.831209196110     steps=  167 RMS= 0.63293E-02 Markov E=    -120.448473199827     t=     1782.7
guidesymopt> initial guidesym value for identity orientation=    -19.86760149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25563826    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71759129     iterations=    15 aa    -0.484227       -0.820618        0.563771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85813486     iterations=    16 aa     0.304540         1.55000         1.08980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90768243     iterations=    10 aa    -0.944334         1.25321        -1.19991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90768243     iterations=     9 aa      1.53497        0.981430         1.09977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47174869     iterations=    10 aa      1.63288        -1.38930        0.400189E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94766243     iterations=     8 aa    -0.438314        -1.68725        0.370729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81370209     iterations=     9 aa     -2.43876       -0.123810E-01    -1.69737    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71759129     iterations=    23 aa      2.35446       -0.535606        -1.00109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47174869     iterations=    10 aa      1.41084        -1.61789       -0.133559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94766243     iterations=    10 aa     -1.60555         1.10475         2.27379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22021032     iterations=    12 aa     0.495066        -1.38611        -1.74020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92418268     iterations=    17 aa     0.798701E-01    0.525595        -2.27151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62283824     iterations=    10 aa     0.419875       -0.752909       -0.403713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47174869     iterations=    13 aa      1.94529       -0.944450        0.333866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21382096     iterations=     9 aa    -0.565828        -1.04588         1.19392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21382096     iterations=     9 aa      1.20001         1.73026        0.693995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47174869     iterations=     9 aa    -0.167056E-01     1.10860        -1.48266    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71759129     iterations=    12 aa     0.815992         2.09880        0.514544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45267315     iterations=    16 aa      1.85446        -1.00957        0.510319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47174869     iterations=    10 aa      2.29477        0.205109        0.925122    
guidesymopt> BEST orientation guidesym value     -20.71759129     for aa     0.8159923563         2.098803083        0.5145442271     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8312092     RMS=    0.6329315541E-02
guidesymcheck> mean and sd:         0.4332907772        0.3365867921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8527533307        1.8527533307       -3.4643240337
guidesymcheck> mean and sd:         0.4474703991        0.3737862778 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.8870191965        2.2718173486       -3.8112355832
      50        1.9964335960        2.2359797380       -3.8618228277
guidesymcheck> suggest replacing atom       50 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29395 E=     -119.9695674724 steps=   91 RMS= 0.57780E-02                               t=     1782.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29396 E=     -120.8327220633 steps=   84 RMS= 0.66819E-02                               t=     1782.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29397 E=    -119.664432817042     steps=  144 RMS= 0.67628E-02 Markov E=    -120.831209196110     t=     1783.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29398 E=    -119.349545105510     steps=  104 RMS= 0.70031E-02 Markov E=    -120.831209196110     t=     1783.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29399 E=    -120.834259122505     steps=   62 RMS= 0.74839E-02 Markov E=    -120.831209196110     t=     1783.0
guidesymopt> initial guidesym value for identity orientation=    -19.96186968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05052317    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06355038     iterations=    11 aa      1.51884       -0.949629         1.43923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78237841     iterations=     7 aa    -0.739591         1.20175         1.43875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01050510     iterations=    14 aa     0.965337         1.44876         1.63026    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67206708     iterations=    12 aa      1.02914        0.607553         2.51492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00776960     iterations=    15 aa     0.811858         1.23985         1.71690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41462174     iterations=    12 aa     0.907380E-01    0.873584         1.12128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07246543     iterations=    13 aa      1.91193        0.764919        -1.83916    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80250402     iterations=    18 aa    -0.431008         2.39910         1.05904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33316468     iterations=     9 aa    -0.921951        0.537508        0.741862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27809364     iterations=    23 aa     -1.24630         2.68911        -1.52721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41462174     iterations=    14 aa     -2.10855        -1.03597       -0.415818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93851358     iterations=    12 aa      1.60345        0.179638        -1.54458    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80250402     iterations=    14 aa      2.10898        0.732122       -0.442382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87669162     iterations=    18 aa     0.464185        -3.15319        0.264566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84096574     iterations=     8 aa     0.408297        0.272681        0.247404E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27809364     iterations=    34 aa     -2.29110        0.417589       -0.898460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93321060     iterations=    13 aa      2.59439        -1.07000        0.247177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08775622     iterations=    10 aa     -1.47459        0.179567         1.87097    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80250402     iterations=    15 aa    -0.419658       -0.872040        0.719869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35137842     iterations=    15 aa     0.407943         1.14296        -2.10892    
guidesymopt> BEST orientation guidesym value     -20.80250402     for aa    -0.4310078664         2.399096074         1.059041526     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8342591     RMS=    0.7483949251E-02
guidesymcheck> mean and sd:         0.4333778573        0.3369677101 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7889742343        1.7889742343       -3.4451238643
guidesymcheck> mean and sd:         0.4386294697        0.3618024289 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.7225050048        2.0475743491       -3.8147505405
      50        2.0973790585        2.3880386932       -3.8550620208
guidesymcheck> suggest replacing atom       50 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29400 E=     -119.9691698448 steps=   84 RMS= 0.66228E-02                               t=     1783.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29401 E=     -120.8352152921 steps=   86 RMS= 0.50057E-02                               t=     1783.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29402 E=    -119.990902065344     steps=   85 RMS= 0.74073E-02 Markov E=    -120.834259122505     t=     1783.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29403 E=    -120.832520078460     steps=   76 RMS= 0.58898E-02 Markov E=    -120.834259122505     t=     1783.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29404 E=    -120.096989672146     steps=  110 RMS= 0.58835E-02 Markov E=    -120.832520078460     t=     1783.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29405 E=    -120.145608286198     steps=   84 RMS= 0.74702E-02 Markov E=    -120.832520078460     t=     1783.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29406 E=    -120.829204189257     steps=   69 RMS= 0.64397E-02 Markov E=    -120.832520078460     t=     1783.4
guidesymopt> initial guidesym value for identity orientation=    -19.96927031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20641967    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82427090     iterations=    13 aa      2.07696        0.789657       -0.402045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04980145     iterations=    19 aa     -1.16872         1.84207        -1.66101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40619837     iterations=    11 aa     -1.06085        0.159429E-01     1.34476    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79359996     iterations=     8 aa     -2.40282        -1.02093         1.16039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47096114     iterations=     9 aa     -2.50713        0.625985        -1.02538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93912204     iterations=    16 aa     -3.20005       -0.755280       -0.543666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41446960     iterations=    13 aa     -1.19963       -0.256603E-01     1.72476    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82427090     iterations=    13 aa      2.30353       -0.910543        -1.13351    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82427090     iterations=    12 aa     -1.06574        0.215006        -1.68753    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82427090     iterations=    12 aa     0.940413         2.02331        0.459158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06530347     iterations=    12 aa      1.08070         1.73848         1.78654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79359996     iterations=    13 aa     -1.47186         1.71625       -0.341023E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95597004     iterations=    14 aa      1.78836       -0.414713        -2.03126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42962019     iterations=    13 aa     0.938589        0.307323       -0.599218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40619837     iterations=     9 aa     -1.74298        -2.10029        -1.44282    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82427090     iterations=    19 aa    -0.143819        -1.01689         1.29891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28065315     iterations=    14 aa    -0.612005        -2.63182         1.79541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28065315     iterations=    10 aa    -0.686766         2.06141        -1.16078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41446960     iterations=     7 aa      2.31803        0.171800E-01     1.07379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17482527     iterations=    11 aa     -1.32788        0.386841         1.59899    
guidesymopt> BEST orientation guidesym value     -20.82427090     for aa     -1.065738753        0.2150058378        -1.687534866     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8292042     RMS=    0.6439744355E-02
guidesymcheck> mean and sd:         0.4343704921        0.3360614357 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4795139100        1.4795139100       -3.8134420303
      50        1.9066035141        1.9066035141       -3.8394404167
guidesymcheck> suggest replacing atom       50 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29407 E=     -120.2428132298 steps=  107 RMS= 0.70762E-02                               t=     1783.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29408 E=     -120.1850159239 steps=   89 RMS= 0.54747E-02                               t=     1783.6
guidesymcheck> mean and sd:         0.4358561973        0.3462157092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8698374223        2.2827141702       -3.4691545478
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29409 E=    -120.623306811522     steps=   85 RMS= 0.68322E-02 Markov E=    -120.829204189257     t=     1783.6
guidesymopt> initial guidesym value for identity orientation=    -20.12249514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79031166    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31345708     iterations=    12 aa      1.17592       -0.632375       -0.795979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48301188     iterations=     8 aa     -1.15157        0.299905         1.15307    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79031166     iterations=    14 aa    -0.597500       -0.748296        0.352643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79672922     iterations=    11 aa      2.01813         1.16454        -1.69184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97230647     iterations=    34 aa     0.370994        0.162435         2.54771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20425152     iterations=    12 aa    -0.940780         1.24568        0.975525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97319428     iterations=    12 aa     0.413080        -1.70597        -1.44935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59205834     iterations=    13 aa     -2.10363       -0.653629       -0.416173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48301188     iterations=    22 aa    -0.802214        0.779236        0.237576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59205834     iterations=    11 aa     0.748229        -2.40454         1.23784    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79031166     iterations=    11 aa    -0.863833       -0.422392       -0.463461    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79031166     iterations=    12 aa     0.310639        -1.13015         2.05884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12180270     iterations=     8 aa     -1.34331        -1.29916        0.682934    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79031166     iterations=    10 aa      2.10861        0.703248       -0.429396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48301188     iterations=    18 aa     0.415860         1.23221        -1.74602    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79031166     iterations=    19 aa    -0.720909E-01    -1.05064         1.45994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84875758     iterations=    13 aa     -1.93751        -1.09251        -1.14356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30464809     iterations=     8 aa      2.89122        -1.11614        0.315625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05512848     iterations=     8 aa      2.18927        0.551383        0.117145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25239116     iterations=    12 aa     -1.67118         1.18733       -0.357636    
guidesymopt> BEST orientation guidesym value     -20.79031166     for aa      2.108605805        0.7032479795       -0.4293956424     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6233068     RMS=    0.6832182487E-02
guidesymcheck> mean and sd:         0.4525564622        0.3070065188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4394084678        0.2962832925 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3832600724        1.5613422789       -3.5724380915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29410 E=    -119.508135233050     steps=  156 RMS= 0.58345E-02 Markov E=    -120.623306811522     t=     1783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29411 E=    -119.828105365538     steps=  120 RMS= 0.57138E-02 Markov E=    -120.623306811522     t=     1783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29412 E=    -120.397676633854     steps=   74 RMS= 0.60594E-02 Markov E=    -120.623306811522     t=     1783.9
guidesymopt> initial guidesym value for identity orientation=    -20.03659859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71212125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84668707     iterations=    18 aa      1.42251       -0.639683        0.239479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05380102     iterations=    18 aa    -0.790096         2.32276        -1.93812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25026388     iterations=    17 aa     0.619186        -2.88108        0.143664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25026388     iterations=    16 aa     -2.82392        -1.03404       -0.265609    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72769827     iterations=    10 aa     0.977215E-01   -0.915630        -1.06560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91444094     iterations=    12 aa     0.912413        0.479987        -2.76810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84954037     iterations=     7 aa      2.22757         1.51582        0.735377    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72769827     iterations=     6 aa     0.653338       -0.586234        0.302878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11063293     iterations=    12 aa     -1.60999         1.08674         1.47108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05380102     iterations=     9 aa      1.36372       -0.107555       -0.665531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71212125     iterations=     9 aa     -1.07562        0.299615        -1.82970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44895772     iterations=     9 aa      2.05320        0.795829       -0.748867E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22189162     iterations=    11 aa    -0.382314         2.14821        -1.49892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51512330     iterations=    16 aa     0.709206        -2.35215         1.10595    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72769827     iterations=     7 aa     0.608729       -0.628994        0.171119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81269948     iterations=    14 aa      1.84631       -0.610126E-02    0.501510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70331834     iterations=     9 aa      1.60827         1.52795         1.10373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22306815     iterations=    16 aa     0.526114         1.67024         2.11901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41877708     iterations=    13 aa     -1.26855       -0.385449         2.29686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91444094     iterations=    13 aa    -0.159541        0.694564       -0.303285    
guidesymopt> BEST orientation guidesym value     -20.72769827     for aa     0.6533376979       -0.5862341784        0.3028780979     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3976766     RMS=    0.6059397639E-02
guidesymcheck> mean and sd:         0.4301922952        0.2685169262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4295618737        0.2691356571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3164427419        1.3260284514       -2.5196476546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29413 E=    -120.100527025929     steps=   90 RMS= 0.74391E-02 Markov E=    -120.397676633854     t=     1784.0
guidesymopt> initial guidesym value for identity orientation=    -20.23765846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67443757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53675928     iterations=    11 aa     -1.68167         2.25119        -1.46245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99813054     iterations=     6 aa      2.36273         1.08444        0.632095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09149621     iterations=    10 aa      2.06696       -0.477065        -1.71601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59397272     iterations=    12 aa     -1.07570        0.144622         1.54050    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67443757     iterations=    21 aa      1.02626        0.240048         2.04604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31637472     iterations=     7 aa     0.945121       -0.818621       -0.711115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12390634     iterations=    19 aa     -1.29641         1.02478         1.36577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59397272     iterations=    19 aa      1.79888        -1.27026        0.411453    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73658780     iterations=    11 aa     0.597084        -1.13879         2.37149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12390634     iterations=     7 aa    -0.728632E-01     1.48525        0.168364E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73658780     iterations=    12 aa     -1.08886        0.213659        -1.69116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59397272     iterations=    20 aa     0.875735E-01    -2.24074       -0.621268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09149621     iterations=     7 aa     0.378814        -1.50020         1.29641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26861933     iterations=    12 aa      1.68271         1.84832        -1.68031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29716802     iterations=     7 aa     -1.72210         1.03011       -0.158659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36360303     iterations=    25 aa    -0.786004        -2.83174       -0.351877E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73658780     iterations=    20 aa    -0.614319       -0.751481        0.278525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12390634     iterations=     9 aa     -1.41160        -1.19260        -1.33939    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87851199     iterations=    12 aa     -1.16254        -2.47091        0.925927    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73658780     iterations=    19 aa    -0.921224       -0.355935       -0.672141    
guidesymopt> BEST orientation guidesym value     -20.73658780     for aa     -1.088859426        0.2136585428        -1.691156894     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1005270     RMS=    0.7439095951E-02
guidesymcheck> mean and sd:         0.4429765947        0.2595643985 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4516931388        0.2789841582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5076324500        1.7487581804       -2.8956847772
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29414 E=    -120.355878033758     steps=   76 RMS= 0.66300E-02 Markov E=    -120.100527025929     t=     1784.1
guidesymopt> initial guidesym value for identity orientation=    -20.20954806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68781576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96786613     iterations=     6 aa     -1.08034        0.207768       -0.751658    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51333708     iterations=    18 aa     -1.62901        -2.15778        -1.37678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50517858     iterations=    11 aa    -0.850102       -0.631855       -0.574767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51333708     iterations=    11 aa     -1.04090       -0.845977         2.59571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99201112     iterations=    11 aa      1.93806       -0.308128        -2.69167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51333708     iterations=    17 aa    -0.547679E-01     1.03555        -1.38314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37479758     iterations=     7 aa      1.10066        0.663772         1.65863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51333708     iterations=    17 aa     0.491520         1.10563        -2.21932    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68781576     iterations=    17 aa     0.579572         2.15836        0.662685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87571399     iterations=    10 aa     -1.82240       -0.796442        -1.03042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21869431     iterations=    12 aa     0.262123E-01   -0.113320E-01     2.52710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06911928     iterations=    11 aa     -1.18432         1.11538         1.22367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51333708     iterations=    20 aa      1.59201        -1.50957        0.668025E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10656885     iterations=    13 aa     0.732521        -1.23737         1.00006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51524746     iterations=     8 aa     -2.09846       -0.891267       -0.382311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51524746     iterations=    11 aa    -0.401374        -2.30776        0.665449    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23564187     iterations=     6 aa      1.78328        -1.01561         2.45885    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68781576     iterations=    11 aa    -0.431292       -0.914585        0.745407    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68781576     iterations=    12 aa     -1.38382         2.24236         1.39409    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68781576     iterations=    13 aa    -0.924297         1.26788        -2.90997    
guidesymopt> BEST orientation guidesym value     -20.68781576     for aa    -0.4312915203       -0.9145848332        0.7454071379     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3558780     RMS=    0.6629965401E-02
guidesymcheck> mean and sd:         0.4709684069        0.2907960580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3478654008        1.3478654008       -3.7709965936
guidesymcheck> mean and sd:         0.4865281775        0.3129976107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6865580805        1.9005767673       -3.5381085964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29415 E=    -119.812187974016     steps=   81 RMS= 0.63674E-02 Markov E=    -120.355878033758     t=     1784.1
guidesymopt> initial guidesym value for identity orientation=    -20.11380080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18491081    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61927211     iterations=     9 aa     -1.11609       -0.923416         2.82399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51222371     iterations=    11 aa    -0.828534         1.09215         2.73496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76571146     iterations=    15 aa    -0.675673E-02    -1.08724         1.56325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25100351     iterations=    19 aa    -0.400938       -0.195084         3.83146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61927211     iterations=    15 aa    -0.768347        0.571710        0.476472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51222371     iterations=    20 aa     -1.74357        -1.36347       -0.347407E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76571146     iterations=    12 aa     -1.08624        0.460727        -2.01068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04793233     iterations=    15 aa     0.306349         1.71719        0.645021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25147585     iterations=     8 aa     0.290481        0.253527       -0.871269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43866119     iterations=    15 aa    -0.325935        0.919844         1.70526    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76571146     iterations=    12 aa    -0.511356       -0.839239        0.580098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57181588     iterations=     9 aa      1.06330        0.220978E-01     1.63922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06953374     iterations=    14 aa     0.407357E-01     1.90218         1.03674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61927211     iterations=    17 aa      2.41891        0.302202         1.06663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21956699     iterations=    19 aa      2.09479       -0.372195         1.77909    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76571146     iterations=    21 aa     0.232445        -1.13731         1.93173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57181588     iterations=    10 aa      1.12363        0.448886         2.27352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57181588     iterations=     8 aa      1.02994       -0.863265E-01     1.45075    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76571146     iterations=    10 aa      2.24284        -1.09138        -1.20213    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76571146     iterations=    14 aa    -0.726733       -0.638866        0.238363E-01
guidesymopt> BEST orientation guidesym value     -20.76571146     for aa      2.242837626        -1.091376415        -1.202134503     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8121880     RMS=    0.6367447318E-02
guidesymcheck> mean and sd:         0.4640100083        0.3193314430 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4569668887        1.4569668887       -3.2483551739
guidesymcheck> mean and sd:         0.4633152294        0.3104983747 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4867193798        2.1397389844       -3.3218677212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29416 E=    -120.305015366076     steps=  107 RMS= 0.69171E-02 Markov E=    -119.812187974016     t=     1784.2
guidesymopt> initial guidesym value for identity orientation=    -20.08928021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52136739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05383184     iterations=    12 aa      1.61453         1.47423        -1.41118    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68391582     iterations=     8 aa     -2.54968       -0.434919        0.918972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82484707     iterations=    17 aa     -1.47934         2.26293       -0.635500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03654009     iterations=    10 aa     0.493731       -0.950074        0.150181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40300882     iterations=    16 aa     -2.46948        0.210583       -0.826477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59178608     iterations=    16 aa     -2.58401        -1.61030        -1.66865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44630310     iterations=    11 aa     0.536079        0.802770        0.578144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44630310     iterations=    10 aa     0.932948        -1.01838        -2.67656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23443852     iterations=     8 aa    -0.753972        -1.82505         1.24778    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71900951     iterations=    19 aa     0.421039         2.21642        0.732708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52136739     iterations=    14 aa     -1.35229       -0.863909E-01     1.76367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59178608     iterations=    11 aa      2.11280       -0.386274        0.596006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94223390     iterations=    15 aa    -0.477025       -0.469959         2.40884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95818545     iterations=     7 aa     0.783443        -1.26657       -0.291737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68391582     iterations=     7 aa     -2.11998         1.09744        0.370153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68391582     iterations=    12 aa     0.944685        0.466210         2.46236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94223390     iterations=    18 aa    -0.510977       -0.361805         2.09770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96075498     iterations=     9 aa      1.23948         1.22358         2.32436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05383184     iterations=     8 aa    -0.169106         1.88748       -0.244773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23443852     iterations=     8 aa     0.111046         1.69527         1.97637    
guidesymopt> BEST orientation guidesym value     -20.71900951     for aa     0.4210392568         2.216423988        0.7327083964     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3050154     RMS=    0.6917081936E-02
guidesymcheck> mean and sd:         0.4706357454        0.3478461874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6390505172        1.6390505172       -3.4622198890
guidesymcheck> mean and sd:         0.4727276238        0.3548915743 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6409965431        2.0887935426       -3.5030320718
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29417 E=    -119.729588725880     steps=  101 RMS= 0.78307E-02 Markov E=    -120.305015366076     t=     1784.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29418 E=    -119.783571743304     steps=   59 RMS= 0.76118E-02 Markov E=    -120.305015366076     t=     1784.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29419 E=    -118.790815770124     steps=  125 RMS= 0.71510E-02 Markov E=    -120.305015366076     t=     1784.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29420 E=    -119.498741893145     steps=  169 RMS= 0.71069E-02 Markov E=    -120.305015366076     t=     1784.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29421 E=    -118.850760080404     steps=   83 RMS= 0.61170E-02 Markov E=    -120.305015366076     t=     1784.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29422 E=    -119.565480070052     steps=   71 RMS= 0.67097E-02 Markov E=    -120.305015366076     t=     1784.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29423 E=    -119.557889755264     steps=   79 RMS= 0.74772E-02 Markov E=    -120.305015366076     t=     1784.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29424 E=    -119.287537064245     steps=   89 RMS= 0.70324E-02 Markov E=    -120.305015366076     t=     1784.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29425 E=    -119.361615708062     steps=  132 RMS= 0.78240E-02 Markov E=    -120.305015366076     t=     1784.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29426 E=    -119.996182672291     steps=  140 RMS= 0.77579E-02 Markov E=    -120.305015366076     t=     1784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29427 E=    -119.583904346669     steps=   84 RMS= 0.75129E-02 Markov E=    -120.305015366076     t=     1784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29428 E=    -120.304759483379     steps=   51 RMS= 0.68230E-02 Markov E=    -120.305015366076     t=     1785.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29429 E=    -119.403019672057     steps=  124 RMS= 0.70177E-02 Markov E=    -120.304759483379     t=     1785.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29430 E=    -120.509902780602     steps=  167 RMS= 0.57007E-02 Markov E=    -120.304759483379     t=     1785.1
guidesymopt> initial guidesym value for identity orientation=    -20.04873364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17308552    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71132185     iterations=    12 aa      2.30541       -0.619247        -1.03601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05890733     iterations=     6 aa    -0.795911        -2.18102         1.70341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50516807     iterations=    13 aa      2.40018       -0.226344         1.06136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47645101     iterations=    10 aa      1.64846        -1.30252        0.313712    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71132185     iterations=    17 aa      2.03442        -1.68278        -1.37284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50516807     iterations=    15 aa      1.05574        0.807672        -2.50008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91056919     iterations=     7 aa     -1.04302        0.467779         2.48207    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71132185     iterations=    10 aa     0.275318         2.28253        0.827315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29387585     iterations=     7 aa     0.524959        -1.07722        -1.31052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29387585     iterations=    13 aa     -1.38410        -2.09418         1.51045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50516807     iterations=    16 aa    -0.437766        0.859564       -0.125069E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33635652     iterations=    15 aa     -1.98771        0.205361         2.15685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48706182     iterations=    14 aa    -0.831911       -0.954689        -2.63252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47645101     iterations=     8 aa      2.33611        0.863003         1.39214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33635652     iterations=     7 aa      1.38867        0.989420        -1.54865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07031326     iterations=    15 aa     -1.26615        0.832973        -1.16259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33635652     iterations=     6 aa     -1.62096        0.722977         1.73839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17545712     iterations=    11 aa      2.39408         2.19609        0.126293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48706182     iterations=    14 aa     -2.09015        0.934726        0.444152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78235891     iterations=     8 aa     0.738153       -0.296094       -0.827567    
guidesymopt> BEST orientation guidesym value     -20.71132185     for aa      2.034424027        -1.682777594        -1.372837938     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5099028     RMS=    0.5700714529E-02
guidesymcheck> mean and sd:         0.4433652334        0.3209856764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4851023674        1.4851023674       -3.2510665422
guidesymcheck> mean and sd:         0.4560839591        0.3716019920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.3806420337        3.8657444011       -3.2510665422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29431 E=    -119.980811657963     steps=  128 RMS= 0.59774E-02 Markov E=    -120.509902780602     t=     1785.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29432 E=    -120.369359596173     steps=   92 RMS= 0.68838E-02 Markov E=    -120.509902780602     t=     1785.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29433 E=    -120.083307249524     steps=   87 RMS= 0.58778E-02 Markov E=    -120.509902780602     t=     1785.3
guidesymopt> initial guidesym value for identity orientation=    -19.84348588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48505536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93737716     iterations=    15 aa     -1.27469        0.854552       -0.689469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83053529     iterations=     9 aa     0.808395       -0.328900         1.97463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12012088     iterations=     9 aa    -0.872266         2.12852       -0.541877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68852439     iterations=     9 aa     -1.12400         1.50108        0.956035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25689803     iterations=     8 aa    -0.341227E-01    -2.15156       -0.796251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16278524     iterations=    12 aa     0.217718       -0.744082       -0.890124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03106683     iterations=    10 aa     -1.68657        -1.38258        0.727306E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58319611     iterations=     9 aa     0.941856        0.367151        -1.94527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77882500     iterations=    11 aa    -0.500583        -2.67469       -0.776221    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48505536     iterations=    13 aa      1.06908        -1.09374         2.87111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79069900     iterations=    11 aa     0.236429        0.382414         2.35026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12012088     iterations=    13 aa     0.290356       -0.904793        -1.09240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69483701     iterations=     7 aa    -0.541778         1.81725        -2.28894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65041342     iterations=     9 aa    -0.523621         1.25205         1.08138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13558377     iterations=    16 aa     -2.15009       -0.347519       -0.766039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12012088     iterations=    10 aa     0.272554E-01    -1.01598        -1.61202    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.48505536     iterations=    16 aa      2.30325       -0.201616       -0.880189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25689803     iterations=    14 aa    -0.555052        -2.17040        -1.05654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84004892     iterations=    13 aa     -2.10033        0.253978         1.22799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65202337     iterations=     9 aa    -0.810456        -2.12538         1.12421    
guidesymopt> BEST orientation guidesym value     -20.48505536     for aa     -1.070362068        0.7147964350        -2.332536802     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0833072     RMS=    0.5877767896E-02
guidesymcheck> mean and sd:         0.4749589313        0.3663629405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8372734595        1.8372734595       -3.4039637794
guidesymcheck> mean and sd:         0.4374827746        0.3123164848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4899041067        1.8455851690       -3.3910119178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29434 E=    -119.962824505297     steps=  175 RMS= 0.72930E-02 Markov E=    -120.083307249524     t=     1785.5
guidesymopt> initial guidesym value for identity orientation=    -19.74843905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26171354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01343727     iterations=    19 aa    -0.258814        -1.38069        -1.46977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37220257     iterations=    11 aa     0.156709        -1.08025         1.62187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92026187     iterations=    27 aa     -1.40297        -1.23312        -1.28074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26171354     iterations=    11 aa      1.96103        -1.14453        0.248069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04914746     iterations=    11 aa     -1.44314       -0.115106        0.297407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26171354     iterations=     9 aa      1.86304        -1.28644        0.167566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02841650     iterations=     9 aa      1.24508        0.830555         1.10393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20763555     iterations=     6 aa      1.21873       -0.308326        0.405880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00068303     iterations=    14 aa    -0.440961        0.832538         2.20892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01343727     iterations=     9 aa      1.05451         1.96220        -1.48942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93206910     iterations=    12 aa     0.205854       -0.353276        -1.74671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93206910     iterations=     8 aa     0.355398       -0.446690E-01    0.677538E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69707482     iterations=    17 aa      1.17431        -1.67504        -1.79677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93206910     iterations=     6 aa     0.304910        0.273728         1.76034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69707482     iterations=     8 aa     -1.51031        0.113345E-01   -0.495156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72373913     iterations=    15 aa     0.856332         1.26414         1.01709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20763555     iterations=     7 aa     -1.88480        0.342845        0.410001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26171354     iterations=    16 aa    -0.790461        0.417023        0.515517    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02872026     iterations=    24 aa      2.47550         1.06493         1.48451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26171354     iterations=    10 aa      2.37288        0.962985         1.10329    
guidesymopt> BEST orientation guidesym value     -20.37220257     for aa     0.1567085615        -1.080253249         1.621872763     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9628245     RMS=    0.7293041943E-02
guidesymcheck> mean and sd:         0.4791613032        0.3079170511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6712144973        1.6712144973       -3.5900311450
guidesymcheck> mean and sd:         0.4757697130        0.3148417847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7059856323        1.9658770440       -3.5644409901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29435 E=    -118.965493360365     steps=   90 RMS= 0.71762E-02 Markov E=    -119.962824505297     t=     1785.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29436 E=    -119.661309543493     steps=   99 RMS= 0.75618E-02 Markov E=    -119.962824505297     t=     1785.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29437 E=    -119.997907580448     steps=   68 RMS= 0.67785E-02 Markov E=    -119.962824505297     t=     1785.6
guidesymopt> initial guidesym value for identity orientation=    -19.78580937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43910346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12073433     iterations=     9 aa      1.24487         1.97104        0.605708    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43910346     iterations=    10 aa    -0.790662        0.479523        0.410409    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47692719     iterations=    11 aa     0.597381        0.652870        0.554006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93319867     iterations=    18 aa     -2.87873         1.14050       -0.614359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08982902     iterations=     9 aa     0.633779       -0.753445       -0.174943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00467351     iterations=     9 aa     -1.06112       -0.936672       -0.418834E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94667429     iterations=     8 aa     0.174021       -0.412824E-01    0.504477    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63215477     iterations=    14 aa     0.247164         2.25253        0.671289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47692719     iterations=    10 aa     0.598757        0.651348        0.549695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84044897     iterations=    13 aa      1.27269       -0.995232         1.99652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12708092     iterations=     8 aa     0.699101        -2.24044        -1.06458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32526679     iterations=     8 aa      1.70261        0.221262        0.352770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15506065     iterations=     9 aa     0.898489        0.359733       -0.867577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47692719     iterations=     6 aa     0.910494       -0.503252        -1.92208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30683756     iterations=     6 aa    -0.303034        -1.57133        -2.16701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94667429     iterations=    10 aa     0.982759E-01   -0.157177        -1.04952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91768587     iterations=    10 aa    -0.462054E-01   -0.255844        -1.07179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87398505     iterations=    13 aa      1.12188        0.394671        0.509548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96428773     iterations=     6 aa     -2.11727        0.131176         1.27773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12073433     iterations=    20 aa    -0.237376E-01    -1.08727         2.06627    
guidesymopt> BEST orientation guidesym value     -20.63215477     for aa     0.2471635283         2.252530856        0.6712888334     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9979076     RMS=    0.6778456852E-02
guidesymcheck> mean and sd:         0.4384844775        0.3211372447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6157845834        1.6157845834       -3.3192475024
guidesymcheck> mean and sd:         0.4295650166        0.3055554351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4225032091        1.8868517137       -3.6045301684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29438 E=    -119.681683721783     steps=   61 RMS= 0.66553E-02 Markov E=    -119.997907580448     t=     1785.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29439 E=    -119.962672134238     steps=   71 RMS= 0.71469E-02 Markov E=    -119.997907580448     t=     1785.8
guidesymopt> initial guidesym value for identity orientation=    -19.83077752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45650263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05578481     iterations=    11 aa    -0.252629        0.522906        -1.29580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31318823     iterations=    11 aa    -0.103112        -2.25353        -2.02794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83613185     iterations=     6 aa      1.64948         2.34659       -0.769002E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64685966     iterations=    15 aa     -1.13297        0.336053        -2.08284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43587274     iterations=    12 aa     -1.70567        0.854879        0.239004E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98306568     iterations=    10 aa     -1.07242        -1.66936        0.733710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52226184     iterations=     8 aa     0.807994        0.349512       -0.259161    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64685966     iterations=    19 aa      2.28886        -1.33780        -1.34865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98306568     iterations=    13 aa      1.05197        -1.19765        -2.17631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95895832     iterations=    16 aa     0.170602E-01    -1.68319       -0.105266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52226184     iterations=    17 aa      2.26239        -2.08615         1.38856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99843050     iterations=    11 aa      1.27178        -1.36143        -1.43225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00525023     iterations=    12 aa    -0.213532E-01    -1.80233       -0.744802    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64685966     iterations=    10 aa    -0.172774       -0.984231        0.989549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31318823     iterations=    15 aa      1.66432       -0.179263        0.290474E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07861929     iterations=    11 aa    -0.254662E-01    -1.06748        -1.41890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91839856     iterations=     6 aa    -0.513889E-01    -1.63500        -1.36207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52226184     iterations=    15 aa    -0.135938         1.08129         2.11834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97684304     iterations=    13 aa     0.547205         1.27544       -0.645592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88757001     iterations=     9 aa     0.564484         1.10165         2.73505    
guidesymopt> BEST orientation guidesym value     -20.64685966     for aa     -1.132971363        0.3360532022        -2.082837541     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9626721     RMS=    0.7146859656E-02
guidesymcheck> mean and sd:         0.4260727358        0.2935814581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4456911219        0.3304987033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6545088303        2.6178854532       -3.2872952423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29440 E=    -119.510176895442     steps=   63 RMS= 0.66805E-02 Markov E=    -119.962672134238     t=     1785.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29441 E=    -119.976629190730     steps=   77 RMS= 0.73827E-02 Markov E=    -119.962672134238     t=     1785.9
guidesymopt> initial guidesym value for identity orientation=    -19.83529207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51699049    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86660210     iterations=     6 aa     -2.02435        0.585988         1.24446    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06246391     iterations=    11 aa     0.200478        0.163905        -1.14474    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65472107     iterations=    10 aa    -0.481930         2.31515        0.957189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51699049     iterations=    19 aa     0.919582         3.14098         1.43769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98741098     iterations=     9 aa     0.958421       -0.868854        -1.35785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97997803     iterations=    12 aa      1.70978        -1.46471        -1.93603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85553911     iterations=    12 aa     -2.34762       -0.210980        0.441833    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65472107     iterations=    10 aa    -0.423764       -0.871152        0.426950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97769058     iterations=     7 aa    -0.519633        -2.06904       -0.927507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96843646     iterations=     8 aa    -0.759968         1.62211         2.57585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93924873     iterations=     8 aa    -0.780536         1.21939        0.960972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90285464     iterations=     6 aa      1.51166        -1.51970        0.849397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87844704     iterations=     7 aa      2.89454        0.219232        0.559134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51699049     iterations=    17 aa    -0.887715        0.348121        0.761933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02622812     iterations=    15 aa      1.34330       -0.569153       -0.599624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04426727     iterations=    11 aa     -1.09468        -1.35027        -2.22984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18051496     iterations=    13 aa    -0.791072       -0.375481E-01   -0.720983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22495055     iterations=    18 aa     0.199282         1.06833         1.26079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94802129     iterations=    11 aa     -1.39632        0.953139         2.08270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71136123     iterations=    12 aa      1.20245        -1.21288       -0.474665    
guidesymopt> BEST orientation guidesym value     -20.65472107     for aa    -0.4819299153         2.315146452        0.9571889931     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9766292     RMS=    0.7382687198E-02
guidesymcheck> mean and sd:         0.4412511831        0.3259474187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5967048404        1.5967048404       -3.3161467346
guidesymcheck> mean and sd:         0.4237975369        0.3048918601 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4553859330        1.9665735700       -3.5754130957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29442 E=    -119.766373209411     steps=  100 RMS= 0.73999E-02 Markov E=    -119.976629190730     t=     1786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29443 E=    -118.967894612975     steps=  132 RMS= 0.68873E-02 Markov E=    -119.976629190730     t=     1786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29444 E=    -119.849484240103     steps=  116 RMS= 0.70370E-02 Markov E=    -119.976629190730     t=     1786.1
guidesymopt> initial guidesym value for identity orientation=    -20.00159526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82993128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13920244     iterations=    11 aa     0.185956       -0.708794E-01    0.940943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82993128     iterations=    15 aa     -1.10951       -0.254976         1.66889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39817751     iterations=     8 aa    -0.984604E-01    -2.20870        0.751736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20097733     iterations=    12 aa     0.370137        -1.84937        -2.10977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32344436     iterations=     5 aa     0.167577        0.287637        -1.07724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31361081     iterations=    10 aa     -2.25010         1.00157         1.73532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36328816     iterations=    14 aa     0.801402         2.60027        0.147048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42192411     iterations=    11 aa    -0.556249         1.35948        0.632087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06971934     iterations=     7 aa     -1.53059        0.342769        0.877700E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35138062     iterations=    13 aa     0.464815        0.899093        -2.99931    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82993128     iterations=     8 aa      2.02714         1.64306         1.39033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27309373     iterations=     8 aa      1.99859        -1.27938        -1.31580    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96713247     iterations=    11 aa      1.05201         1.89687        0.937434E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27792588     iterations=    12 aa    -0.417415         2.20178        -2.24850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82993128     iterations=    20 aa     0.788730        -2.06042       -0.585145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21511675     iterations=    17 aa      1.86754       -0.315738         1.13619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36328816     iterations=    15 aa    -0.461176       -0.116780        -1.52177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28306288     iterations=    23 aa    -0.893455       -0.545969         1.45716    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96713247     iterations=    19 aa    -0.473492       -0.852336        0.148975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31361081     iterations=     7 aa     -2.11770         1.13524         1.67452    
guidesymopt> BEST orientation guidesym value     -20.96713247     for aa    -0.4734923411       -0.8523362706        0.1489747364     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8494842     RMS=    0.7037035478E-02
guidesymcheck> mean and sd:         0.4554183236        0.4346352377 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        2.0251956263        2.0251956263       -3.2247764099
      50        2.0772075444        2.0772075444       -3.7973061405
guidesymcheck> suggest replacing atom       50 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29445 E=     -119.0738706723 steps=  118 RMS= 0.70864E-02                               t=     1786.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29446 E=     -119.0924355101 steps=   64 RMS= 0.72795E-02                               t=     1786.2
guidesymcheck> mean and sd:         0.4496089627        0.3910837661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6284829292        1.9746808866       -3.4221086170
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29447 E=    -119.129460983676     steps=   88 RMS= 0.74011E-02 Markov E=    -119.849484240103     t=     1786.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29448 E=    -118.803213294681     steps=  145 RMS= 0.70925E-02 Markov E=    -119.849484240103     t=     1786.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29449 E=    -119.839003222795     steps=   82 RMS= 0.75154E-02 Markov E=    -119.849484240103     t=     1786.4
guidesymopt> initial guidesym value for identity orientation=    -20.13549489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71827262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24758187     iterations=     7 aa     -2.45732         1.67360        0.543320E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47891679     iterations=     6 aa     0.747500        -2.78684        0.117584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15948900     iterations=     9 aa     -1.23191        -1.19745         1.91811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64324574     iterations=    15 aa      1.14588        0.563635         2.10169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31273772     iterations=     8 aa     0.759460         1.71542       -0.160110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54770467     iterations=    18 aa    -0.197171        -1.68171       -0.208713    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71827262     iterations=    11 aa     -1.07822       -0.580918         2.13184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24758187     iterations=    12 aa     0.115970       -0.126923       -0.376202E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49735888     iterations=    12 aa    -0.405414       -0.188308        -1.13185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54770467     iterations=     9 aa     -1.94860       -0.711761        -1.74481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31766122     iterations=     9 aa     0.246330         1.99117         2.36000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24758187     iterations=     9 aa    -0.493595E-01   -0.198399        -2.00035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40392025     iterations=     9 aa    -0.656054        -2.19735        0.201938    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71827262     iterations=    17 aa     -1.06976       -0.644581         2.21428    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71827262     iterations=     6 aa    -0.469993        0.884097       -0.724076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21178378     iterations=    12 aa      1.46277        -1.75763        -1.53513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31273772     iterations=     7 aa     -1.67678        0.146000        -2.23553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46204412     iterations=    18 aa    -0.965982        -1.96224        0.290806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62129025     iterations=    12 aa    -0.478860        -1.13118        -2.38536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26461832     iterations=     7 aa    -0.674783         1.24684       -0.133879    
guidesymopt> BEST orientation guidesym value     -20.71827262     for aa     -1.069756429       -0.6445810783         2.214282917     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8390032     RMS=    0.7515374537E-02
guidesymcheck> mean and sd:         0.4627934633        0.3093720187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5385969579        1.5385969579       -3.8347955504
guidesymcheck> mean and sd:         0.4762269084        0.3285373349 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6878026513        2.4534547861       -3.4944077924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29450 E=    -119.827264235354     steps=  136 RMS= 0.62737E-02 Markov E=    -119.839003222795     t=     1786.5
guidesymopt> initial guidesym value for identity orientation=    -20.16282193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18740454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63407973     iterations=    14 aa    -0.264094         1.10951         2.08630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65028255     iterations=    11 aa      1.27686        0.418488E-01    -1.14230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01013289     iterations=    10 aa     0.556750         2.16202        0.479624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25603701     iterations=    16 aa     0.700033       -0.431562         1.30847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41342495     iterations=     8 aa     0.158429         2.23856        -1.44616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55609500     iterations=     8 aa    -0.247651        -1.34839        0.309347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41342495     iterations=    10 aa     0.228013         2.25168        -1.47734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24365368     iterations=    10 aa     -2.56642         1.59675       -0.338798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41342495     iterations=     7 aa     0.350179        -1.31443        -1.41345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01013289     iterations=    14 aa     0.374177E-01     2.29176        0.729253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26602808     iterations=     7 aa    -0.695018        -1.85974         1.60384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36041229     iterations=    10 aa    -0.478050        -2.41970       -0.315305    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18740454     iterations=    18 aa    -0.887618        0.220368        0.937468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41342495     iterations=     9 aa    -0.786113        -1.59850        -2.52543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35741023     iterations=    11 aa     -2.45555        -2.07448        0.191472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41515140     iterations=    11 aa      1.13053        0.790331        -1.36494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34964954     iterations=     7 aa    -0.236010E-01    0.347880       -0.549483    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18740454     iterations=    10 aa     0.762075E-01    0.998765        -1.67112    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18740454     iterations=    20 aa     -1.87135        -2.11802        -1.32777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95637950     iterations=    12 aa     0.638066         1.21215         1.74228    
guidesymopt> BEST orientation guidesym value     -21.18740454     for aa     0.7620749648E-01    0.9987654728        -1.671124410     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8272642     RMS=    0.6273679894E-02
guidesymcheck> mean and sd:         0.3683226577        0.2743839688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.2234481458        1.2234481458       -3.9432399054
guidesymcheck> mean and sd:         0.4331732902        0.4021063092 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.7596112984        2.3286489512       -3.6860851966
      54        1.9028045730        2.7435078400       -3.0527385862
guidesymcheck> suggest replacing atom       54 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29451 E=     -118.4833756257 steps=   60 RMS= 0.69679E-02                               t=     1786.6
guidesymcheck> suggest replacing atom       42 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29452 E=     -119.0207301038 steps=   57 RMS= 0.72740E-02                               t=     1786.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29453 E=    -118.541198603464     steps=  135 RMS= 0.62874E-02 Markov E=    -119.827264235354     t=     1786.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29454 E=    -119.502884672862     steps=  124 RMS= 0.72642E-02 Markov E=    -119.827264235354     t=     1786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29455 E=    -119.617474484174     steps=   81 RMS= 0.66689E-02 Markov E=    -119.827264235354     t=     1786.8
guidesymopt> initial guidesym value for identity orientation=    -20.41959045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42575414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34793263     iterations=     6 aa      1.11202         1.67680       -0.569625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63136581     iterations=     9 aa     -1.66843        0.517590        -1.61317    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42575414     iterations=    11 aa     -1.05715       -0.485200         2.19888    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.42575414     iterations=    11 aa     -3.29141       -0.697986        -1.38288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43973748     iterations=     9 aa     0.598099E-01    0.100747       -0.387253E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53484292     iterations=    15 aa     -1.37795       -0.919613         1.15576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72000622     iterations=     6 aa     -1.67523        0.961014       -0.171415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50774614     iterations=    11 aa    -0.688657E-01   -0.106795        -1.50517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77204088     iterations=    13 aa    -0.579166        -1.11974        -2.62143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45269853     iterations=     6 aa    -0.900173E-01     2.89945       -0.317002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60421053     iterations=     7 aa     -2.46632       -0.177632        -1.08139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58546023     iterations=    14 aa    -0.440831        -1.75750        0.472816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65798924     iterations=    15 aa     -1.64120         1.28001        0.341771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79933428     iterations=     8 aa     -1.36837        -1.36657       -0.887935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60072346     iterations=     9 aa     -2.66990         1.30129        0.760890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36181610     iterations=    12 aa    -0.281024E-01    0.666417        -2.87433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76646774     iterations=     6 aa    -0.519599        0.727881         2.90806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65898206     iterations=     7 aa    -0.373057         1.12698        -1.76287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65898206     iterations=     9 aa      2.04139       -0.579448       -0.588717E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83655547     iterations=    11 aa    -0.591085         1.41475         2.12224    
guidesymopt> BEST orientation guidesym value     -21.42575414     for aa      1.285148994        -1.824380226       -0.2005510094     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6174745     RMS=    0.6668852239E-02
guidesymcheck> mean and sd:         0.3975986328        0.3220322063 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.5039928336        1.5039928336       -2.9524139600
      17        1.5267471101        1.5267471101       -3.2436015592
guidesymcheck> suggest replacing atom       17 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29456 E=     -120.0438438518 steps=   83 RMS= 0.64798E-02                               t=     1786.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29457 E=     -119.1523420210 steps=   92 RMS= 0.65812E-02                               t=     1787.0
guidesymcheck> mean and sd:         0.3598682191        0.2471284113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2226688037        1.3392244865       -3.8255776384
guidesymcheck> new minimum improves the energy from     -119.6174745     to     -120.0438439    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29458 E=    -119.241450881712     steps=   79 RMS= 0.72416E-02 Markov E=    -120.043843851791     t=     1787.0
guidesymopt> initial guidesym value for identity orientation=    -20.70090354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26690087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09763925     iterations=     8 aa     0.842493       -0.259545E-01     1.78331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92318763     iterations=     8 aa    -0.386156        0.544248       -0.946524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84690959     iterations=    15 aa     -1.04800         1.28502        0.575224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62619930     iterations=     7 aa     0.525880E-01    0.488315       -0.737563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17188299     iterations=    13 aa     0.700229       -0.769967        0.714855E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10080854     iterations=    17 aa    -0.492320         2.34807       -0.780894    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.67454662     iterations=    10 aa     -1.24009        -2.26559        -1.25981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79300541     iterations=    13 aa      1.27364        -2.30052        0.993381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06611060     iterations=     9 aa      1.61289         1.85495        0.408884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92318763     iterations=    11 aa      1.71584        -1.85287       -0.296249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09763925     iterations=     6 aa     -2.33130        0.875204        0.544604    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.67454662     iterations=    14 aa     -1.55328        -2.16473        -1.33846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84690959     iterations=    14 aa     -2.14398       -0.469156         2.06571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26690087     iterations=    10 aa     -1.00884       -0.258730        -1.05649    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.67454662     iterations=    10 aa     0.548364         1.08239        -2.24934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75097422     iterations=    11 aa     0.560493E-01     2.51767        0.166850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84390890     iterations=     8 aa     0.819552       -0.950422       -0.815427    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.67454662     iterations=    13 aa      1.14356        -1.89057       -0.254550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94484839     iterations=    25 aa      1.99409       -0.878460        -1.09450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16287769     iterations=    19 aa     0.480064        0.935630        0.800851    
guidesymopt> BEST orientation guidesym value     -21.67454662     for aa     -1.553283775        -2.164726245        -1.338461246     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0438439     RMS=    0.7241577204E-02
guidesymcheck> mean and sd:         0.3552202151        0.2975224526 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3558364451        0.2966464625 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29459 E=    -119.883851014851     steps=   54 RMS= 0.71951E-02 Markov E=    -120.043843851791     t=     1787.1
guidesymopt> initial guidesym value for identity orientation=    -20.69510476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.83303925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70260369     iterations=    16 aa      1.32362        0.715873        0.501977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83722218     iterations=     5 aa     0.687005        -1.42706        0.141520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07771113     iterations=    11 aa     -2.33269       -0.452927         1.19606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07771113     iterations=    10 aa    -0.701725        -1.13600        -2.20585    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.83303925     iterations=    12 aa     0.991444        -1.94249       -0.316771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13958602     iterations=    15 aa      2.45926        -1.55363         1.92477    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.83303925     iterations=    13 aa    -0.555381        -2.32515        -1.05848    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.83303925     iterations=     8 aa     -2.39052        -1.64356        -1.52725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70260369     iterations=    13 aa     -1.25333        -1.19584        0.866939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85274128     iterations=    12 aa     0.326598E-01     2.18020        0.160616E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75894868     iterations=     6 aa     0.146510        0.870869E-01    -2.58603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11968512     iterations=    13 aa    -0.676030         1.25767         2.18566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72162100     iterations=    16 aa    -0.119507       -0.120056        -2.75735    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76923506     iterations=    10 aa     -1.27418        -1.28176         1.14571    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.83303925     iterations=     7 aa      2.32888        0.941271         1.24893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13958602     iterations=     8 aa      1.27462        -1.00891        -2.29473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89091466     iterations=    12 aa     -1.51303        -1.80365       -0.459132E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.83303925     iterations=    13 aa      1.99274       -0.926575        0.441521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10273696     iterations=    14 aa     -1.43103        -3.01243         1.07033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13958602     iterations=     8 aa     -1.77123       -0.804399       -0.365384    
guidesymopt> BEST orientation guidesym value     -21.83303925     for aa      1.599124203        -1.459612447        0.9502821296E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8838510     RMS=    0.7195092566E-02
guidesymcheck> mean and sd:         0.3534539286        0.3344947941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6905272629        1.6905272629       -3.3335886098
guidesymcheck> mean and sd:         0.3588872245        0.3627874621 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.6129341262        3.3034613891       -3.3335886098
      55        1.9185758407        2.6601960256       -3.6477544754
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29460 E=     -119.6162926754 steps=   82 RMS= 0.78077E-02                               t=     1787.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29461 E=     -118.7898374124 steps=   61 RMS= 0.61637E-02                               t=     1787.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29462 E=    -118.788694844320     steps=   64 RMS= 0.72546E-02 Markov E=    -119.883851014851     t=     1787.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29463 E=    -119.121147444891     steps=   75 RMS= 0.59092E-02 Markov E=    -119.883851014851     t=     1787.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29464 E=    -119.501637247510     steps=  199 RMS= 0.60923E-02 Markov E=    -119.883851014851     t=     1787.4
guidesymopt> initial guidesym value for identity orientation=    -20.31116096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07143481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45567825     iterations=     7 aa     0.221318        -1.28244         1.09673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49694264     iterations=    10 aa     -1.82589        0.382319         2.24772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57812123     iterations=    10 aa      2.04406        0.101001         2.13002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75193074     iterations=    13 aa    -0.427500       -0.825255        0.198166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55807732     iterations=     7 aa    -0.209515       -0.844188         2.88320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51343606     iterations=    13 aa     -1.45747       -0.808298         1.04946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45567825     iterations=    10 aa      2.31183       -0.551091        -1.62655    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07143481     iterations=    11 aa      2.13998       -0.745514        0.521898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70095383     iterations=     7 aa     -2.10932         1.49346        -1.29097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72473419     iterations=     7 aa    -0.619088E-01     2.50771       -0.516225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75193074     iterations=    10 aa      2.42693        -1.22980        -1.35201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54132460     iterations=     5 aa     0.155549       -0.942259         2.00439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54137957     iterations=    16 aa     0.559077E-02     2.32695        0.994709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52415246     iterations=    11 aa     -1.80510        -2.50757        0.202320    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07143481     iterations=    14 aa     -1.07960       -0.610508         2.40880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57812123     iterations=     8 aa    -0.434766E-01    -1.53090       -0.331289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05294927     iterations=    15 aa      1.17820        0.803482         2.55539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48569806     iterations=     8 aa     -1.06431        0.277303       -0.155000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40084373     iterations=    10 aa     -2.18894       -0.974297        -1.39809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38244878     iterations=    16 aa    -0.157427       -0.580395E-01    0.753295    
guidesymopt> BEST orientation guidesym value     -21.07143481     for aa    -0.9962523257        -2.326008706        -1.160361405     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5016372     RMS=    0.6092303844E-02
guidesymcheck> mean and sd:         0.4550948492        0.3521264395 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4541835849        0.3321964381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29465 E=    -118.675627984055     steps=   68 RMS= 0.61754E-02 Markov E=    -119.501637247510     t=     1787.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29466 E=    -119.619842194556     steps=   89 RMS= 0.61991E-02 Markov E=    -119.501637247510     t=     1787.5
guidesymopt> initial guidesym value for identity orientation=    -20.65360289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77815535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36674648     iterations=     8 aa    -0.282997         1.32818       -0.277437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44808001     iterations=    14 aa     0.169047        0.907999         2.78197    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82466184     iterations=    16 aa     0.333737       -0.712838       -0.894239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69738588     iterations=    17 aa      1.05970        -2.32438       -0.447303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40417473     iterations=    10 aa    -0.112036E-01     1.48545         2.36343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45484777     iterations=    11 aa      2.67623        -1.17952         1.03587    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28990849     iterations=    10 aa     0.341615         1.08934        -2.01164    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28990849     iterations=     9 aa     0.276702        -2.29228       -0.734071    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88396971     iterations=    16 aa     0.771948        0.666489       -0.653135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65112418     iterations=    12 aa     -2.12208        -1.57560        -2.28047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81617358     iterations=    18 aa     0.272721         2.51756       -0.630243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40417473     iterations=    14 aa    -0.428315         2.69276        -1.67495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65112418     iterations=    17 aa     0.524198         1.71667        -1.87100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65112418     iterations=    10 aa     -1.55626       -0.864511         1.83823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61263806     iterations=    11 aa    -0.698927       -0.732476        -1.41131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48765289     iterations=    13 aa     -2.00841         1.11140         1.85725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88396971     iterations=    10 aa      1.31762       -0.618328        -2.65973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59484106     iterations=    16 aa     -1.68122       -0.324216        0.423181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59484106     iterations=    12 aa      1.13773         1.15212         1.41782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65112418     iterations=     7 aa     -1.54372        0.517861E-01     1.02487    
guidesymopt> BEST orientation guidesym value     -21.28990849     for aa     0.3416153267         1.089336697        -2.011640314     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6198422     RMS=    0.6199091029E-02
guidesymcheck> mean and sd:         0.4251196212        0.3502577373 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4913161372        1.4913161372       -3.4158645549
guidesymcheck> mean and sd:         0.4280273668        0.3581910363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29467 E=    -119.343476708248     steps=   75 RMS= 0.71763E-02 Markov E=    -119.619842194556     t=     1787.6
guidesymopt> initial guidesym value for identity orientation=    -20.85755024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13392445    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34553059     iterations=    10 aa     -1.17070        0.420754        -2.11354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94761535     iterations=    10 aa    -0.888699        -1.67785       -0.454637    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.34553059     iterations=     9 aa      1.43685         1.59416        0.708063E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.27437556     iterations=    15 aa     0.947932        0.411688        -1.13831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.59281047     iterations=    14 aa    -0.164405        0.990788        -1.17533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22426182     iterations=    10 aa    -0.221918       -0.917695        -2.14107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92735537     iterations=    10 aa     -1.35372         1.18315       -0.931107    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03546705     iterations=    14 aa    -0.653463       -0.621154E-01   -0.446217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94761535     iterations=     7 aa     -2.25225       -0.342231        -1.59749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92491457     iterations=    18 aa     -2.51354         2.00190        0.155905    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22426182     iterations=    24 aa     -1.99870         1.29627        0.909922E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59281047     iterations=    18 aa      1.59971        -1.51020        0.130147E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75556249     iterations=    15 aa      1.62896       -0.760248         2.40735    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81074527     iterations=     5 aa     0.541634       -0.394239        -1.06019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94761535     iterations=    10 aa      2.40544       -0.548711         1.81026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15385564     iterations=     7 aa     0.897513        0.189206         2.24789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.27437556     iterations=     6 aa      1.08275        0.175828        -1.58638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94761535     iterations=     9 aa     0.838235         1.02295       -0.910610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27437556     iterations=    14 aa     -2.45530        0.207408        -1.16977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.34553059     iterations=    13 aa      2.14386        0.577494       -0.649045    
guidesymopt> BEST orientation guidesym value     -21.59281047     for aa    -0.1644052580        0.9907882769        -1.175332796     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3434767     RMS=    0.7176309437E-02
guidesymcheck> mean and sd:         0.3962137702        0.3040537800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4160260018        0.3635427396 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5702244781        2.6398665682       -3.0730159404
      22        1.6206537502        2.5840699785       -3.6470679149
guidesymcheck> suggest replacing atom       22 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29468 E=     -119.0399686798 steps=   71 RMS= 0.68982E-02                               t=     1787.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29469 E=     -119.2399006887 steps=   63 RMS= 0.67993E-02                               t=     1787.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29470 E=    -119.567119861452     steps=  123 RMS= 0.74575E-02 Markov E=    -119.343476708248     t=     1787.8
guidesymopt> initial guidesym value for identity orientation=    -20.43967907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50043224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57392794     iterations=     9 aa      1.14196        -3.11679        0.925562E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85699354     iterations=    10 aa    -0.350900         2.25098         1.21826    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.50043224     iterations=    18 aa     0.109726         1.04597        -1.67667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66276817     iterations=    13 aa     0.893136        0.894274        -1.15100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66276817     iterations=     9 aa    -0.666408        -1.85309       -0.287524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07972938     iterations=    13 aa      2.16943        0.844395       -0.753414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64257609     iterations=    11 aa    -0.851549         1.35154         1.50327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68445495     iterations=     9 aa     0.496780        0.788277        0.414442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80768316     iterations=     5 aa     -2.31751        0.244066        0.531787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69871715     iterations=    15 aa     0.848110        0.350106         2.51325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69871715     iterations=     9 aa    -0.267978       -0.752249        -1.87522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07972938     iterations=    13 aa     -1.18926        0.253944        -2.33649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69871715     iterations=     7 aa     0.651475       -0.284711        0.997684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49454061     iterations=     8 aa      1.57956       -0.183604        -1.21360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07972938     iterations=     8 aa     0.759735         2.08568        0.160803    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50043224     iterations=    12 aa    -0.585967E-01     1.00466        -1.38156    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50043224     iterations=    18 aa     -1.05440       -0.290324         1.89456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78316233     iterations=    10 aa     -1.24590       -0.368985        -1.55146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67172617     iterations=    14 aa     -1.30105        -1.51475        0.235669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76156012     iterations=    15 aa      1.32273        0.362081         1.56519    
guidesymopt> BEST orientation guidesym value     -21.50043224     for aa    -0.3386071534E-01     1.011973668        -1.426745016     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5671199     RMS=    0.7457518819E-02
guidesymcheck> mean and sd:         0.4039201888        0.3450048176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6943996488        1.6943996488       -3.5043170799
guidesymcheck> mean and sd:         0.4139969260        0.3617999396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9340514604        2.4951204929       -3.3003898863
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29471 E=    -119.642982064427     steps=   85 RMS= 0.66047E-02 Markov E=    -119.567119861452     t=     1787.9
guidesymopt> initial guidesym value for identity orientation=    -20.40546049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56466118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53112182     iterations=    11 aa     -1.00812        -2.01462         2.51708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93650902     iterations=    13 aa     0.196598        -1.15047        -1.34865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51692573     iterations=    22 aa     -1.88424        0.694203         1.18296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69252152     iterations=     7 aa     0.802327         1.77882        0.146294E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.56466118     iterations=    12 aa      2.38855        0.770896         1.05730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47099112     iterations=    19 aa     -1.64470       -0.803968        0.547477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81413358     iterations=    15 aa     0.558629        0.698750        0.135220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46786294     iterations=    13 aa      2.79102        0.663344        0.211311    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97228913     iterations=    13 aa    -0.591958       -0.709540       -0.447428    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.56466118     iterations=    12 aa    -0.839479        0.359110        0.659750    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.56466118     iterations=    15 aa    -0.967963        0.508214E-01     1.31000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66979552     iterations=     7 aa     0.521327         2.02813       -0.143047    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97992076     iterations=    10 aa     -1.99599         1.04904        0.103824    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.56466118     iterations=    17 aa     0.151975E-01    -2.39338       -0.829011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46786294     iterations=    11 aa      2.80984        0.556680        0.196390    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.56466118     iterations=    15 aa      1.03437        0.960755        -2.93475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80612504     iterations=    16 aa     0.140359        0.862479        0.855797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47132076     iterations=    15 aa      1.43796       -0.232900       -0.333698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52337977     iterations=    12 aa     -2.29047         1.88702        0.307209E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69755755     iterations=    14 aa     -1.02413       -0.460776       -0.503704    
guidesymopt> BEST orientation guidesym value     -21.56466118     for aa      2.388548974        0.7708959814         1.057299211     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6429821     RMS=    0.6604717668E-02
guidesymcheck> mean and sd:         0.3869464645        0.3825545632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6905377413        1.6905377413       -3.0580015372
guidesymcheck> mean and sd:         0.4058242012        0.4290290058 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.0661661703        3.2803162814       -3.0612035354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29472 E=    -118.985244871887     steps=  109 RMS= 0.76820E-02 Markov E=    -119.642982064427     t=     1788.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29473 E=    -119.580714267995     steps=   63 RMS= 0.58389E-02 Markov E=    -119.642982064427     t=     1788.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29474 E=    -119.407174521429     steps=   81 RMS= 0.62811E-02 Markov E=    -119.642982064427     t=     1788.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29475 E=    -119.642513073807     steps=  109 RMS= 0.78638E-02 Markov E=    -119.642982064427     t=     1788.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29476 E=    -119.253676660883     steps=   91 RMS= 0.79607E-02 Markov E=    -119.642513073807     t=     1788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29477 E=    -119.503035118803     steps=   78 RMS= 0.78452E-02 Markov E=    -119.642513073807     t=     1788.2
guidesymopt> initial guidesym value for identity orientation=    -20.44212652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62521586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.61937669     iterations=    20 aa     0.136945         1.01840        -1.71215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61912056     iterations=    15 aa      1.88838         1.08007       -0.329086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61912056     iterations=    15 aa     -1.01868       -0.215804        -1.09076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61912056     iterations=    15 aa    -0.120563        -1.04553         1.18828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25643156     iterations=    11 aa     0.342744         2.04377         1.76000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61912056     iterations=     8 aa      1.93963        0.998662       -0.379163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56744162     iterations=     7 aa     -2.53285        0.570717E-01    -1.60445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56744162     iterations=    12 aa    -0.585808        -1.92173       -0.179733    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.61937669     iterations=    12 aa    -0.943123        0.139305         1.17299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62521586     iterations=    13 aa     0.929440E-02   -0.121270        -2.18085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18837866     iterations=     9 aa    -0.410327       -0.307748E-01     1.97784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56744162     iterations=     9 aa    -0.598034         1.06079         1.18169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62521586     iterations=    16 aa      2.57015        -1.96811        0.397388E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61912056     iterations=    12 aa     -1.10435        0.548185E-01    -1.55545    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61937669     iterations=    13 aa     -1.02017       -0.179208         1.75854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25643156     iterations=    11 aa    -0.941446        -1.28592         1.25888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61912056     iterations=    11 aa    -0.492404       -0.863596        0.453408    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82637837     iterations=    14 aa    -0.524152        -2.25087        0.632997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49372456     iterations=    12 aa    -0.401597         2.33530       -0.426885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25568275     iterations=     9 aa    -0.426367       -0.204298        -1.18156    
guidesymopt> BEST orientation guidesym value     -21.61937669     for aa     -1.020167724       -0.1792082982         1.758538175     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5030351     RMS=    0.7845238189E-02
guidesymcheck> mean and sd:         0.3919543849        0.4045649898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8400503138        1.8400503138       -2.9090945077
guidesymcheck> mean and sd:         0.3867026462        0.3871585238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6213831456        2.3593546412       -3.0388714368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29478 E=    -119.508604176522     steps=   62 RMS= 0.62581E-02 Markov E=    -119.503035118803     t=     1788.3
guidesymopt> initial guidesym value for identity orientation=    -20.40184185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57672453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21045610     iterations=    11 aa     -1.84232       -0.330521        0.826541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36506783     iterations=     8 aa     -2.05714        0.121282        -1.42995    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83842561     iterations=     7 aa    -0.549060E-01     1.01937         1.57301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77313807     iterations=    10 aa      1.20771       -0.116418        -1.85315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55031591     iterations=    17 aa    -0.349123E-01     1.86013        0.602025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28440553     iterations=    11 aa      1.64462       -0.748554        -1.56879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60317346     iterations=    15 aa     0.219810E-01    -1.07439         1.40361    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.61230644     iterations=    13 aa    -0.337292        -2.41693       -0.948702    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.61230644     iterations=     9 aa    -0.627452E-01    0.978968        -1.35575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63475932     iterations=    12 aa     0.367809        -1.04037       -0.622475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57672453     iterations=    14 aa     0.827098E-01    0.970677E-01     2.50298    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.61230644     iterations=    18 aa     0.172830E-01     1.00107        -1.50426    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.61230644     iterations=    17 aa    -0.793090E-01    0.973794        -1.32413    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54985083     iterations=    16 aa     -1.04715        -1.75150       -0.493179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56675400     iterations=    10 aa      1.31490        0.230878        0.164191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28440553     iterations=    14 aa      1.36109        0.763426       -0.146127    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.61230644     iterations=    33 aa    -0.856383        -1.26636         3.11100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66083618     iterations=    13 aa     -2.04610        0.290114        0.655100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57672453     iterations=    11 aa     -1.73289         2.52166       -0.812800E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55031591     iterations=    10 aa      1.51864       -0.957639         2.27829    
guidesymopt> BEST orientation guidesym value     -21.61230644     for aa    -0.8563834671        -1.266359420         3.111001831     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5086042     RMS=    0.6258060099E-02
guidesymcheck> mean and sd:         0.3925714688        0.4001016686 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7586137708        1.7586137708       -2.9191972551
guidesymcheck> mean and sd:         0.3831815429        0.3780285181 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5474834580        2.3398498567       -3.0400461257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29479 E=    -118.924992249376     steps=  109 RMS= 0.65845E-02 Markov E=    -119.508604176522     t=     1788.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29480 E=    -119.671470600268     steps=  104 RMS= 0.72045E-02 Markov E=    -119.508604176522     t=     1788.5
guidesymopt> initial guidesym value for identity orientation=    -20.29649532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72247058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66784335     iterations=     9 aa     0.964079        -1.16094         2.62621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66600745     iterations=     9 aa      1.33029        0.334144         1.94911    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72247058     iterations=    22 aa    -0.341279        -1.34095        -2.05825    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27621890     iterations=    10 aa      1.81007        -1.28815        0.155255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34599250     iterations=    15 aa    -0.704763       -0.859667        -1.24330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18355659     iterations=     8 aa      1.52644        -1.15782        0.774439    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27621890     iterations=     7 aa      1.91929         2.06706         1.40512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14645413     iterations=     7 aa    -0.107623         1.43978        -2.57044    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67792316     iterations=    14 aa     -1.35884         1.82584       -0.412629    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27621890     iterations=    21 aa     0.232654         3.46435         1.33163    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27621890     iterations=    12 aa      2.20661         1.45844         1.28373    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27621890     iterations=    17 aa      2.24925         1.32745         1.25101    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27621890     iterations=    14 aa      2.33277       -0.946610E-01    0.765775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30016425     iterations=    12 aa     0.239056E-02    -1.87588        0.738531    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27621890     iterations=    24 aa     0.886596E-01     1.04764        -1.64790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18355659     iterations=     9 aa     -2.13530        -1.09352        -1.81046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66784335     iterations=    17 aa     -1.06113       -0.241945       -0.965781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38601359     iterations=    18 aa      2.02027        -1.00151         1.81859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18355659     iterations=     8 aa    -0.804053         1.04180        0.506545    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27621890     iterations=     8 aa     -1.30223        -2.29091        -1.27440    
guidesymopt> BEST orientation guidesym value     -21.27621890     for aa      2.249245757         1.327451171         1.251014147     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -119.6714706     RMS=    0.7204547380E-02
guidesymcheck> mean and sd:         0.4262588205        0.4075724484 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6581544009        1.6581544009       -3.3834508382
guidesymcheck> mean and sd:         0.4319265016        0.4025606935 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29481 E=    -119.200273876955     steps=   92 RMS= 0.78057E-02 Markov E=    -119.671470600268     t=     1788.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29482 E=    -119.632530707601     steps=   54 RMS= 0.78011E-02 Markov E=    -119.671470600268     t=     1788.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.24538584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75163790    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12689275     iterations=    12 aa    -0.380979        0.881424       -0.737164    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16181545     iterations=    12 aa     -1.47818       -0.733256       -0.246644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40284175     iterations=    14 aa    -0.283033        -2.30135         1.74902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42277879     iterations=    16 aa     0.377987E-01   -0.103260        -1.89063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43792264     iterations=     9 aa    -0.978563         1.79577         1.17773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32623994     iterations=     9 aa     -1.03603       -0.639530        -1.77264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76831883     iterations=    15 aa     -2.04725         2.00222        -1.58123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44933083     iterations=    24 aa     -1.97168         2.24241         1.16517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16181545     iterations=     9 aa    -0.575471        -1.62952        0.918766    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12689275     iterations=    16 aa     -1.61405        -2.17324        -1.35844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59505254     iterations=    15 aa    -0.994380       -0.392900       -0.708363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59505254     iterations=     9 aa      1.56253         1.39960       -0.445490E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59505254     iterations=    11 aa    -0.323712        -1.03618        0.905612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37026353     iterations=    12 aa     0.878816        0.902704        -1.04072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70091837     iterations=     9 aa     -1.96300         1.03610        0.321685    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70091837     iterations=    20 aa     0.247968       -0.953562       -0.999145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68525059     iterations=    13 aa     0.758811        -1.87379       -0.646237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42277879     iterations=     9 aa    -0.396804E-01     3.11152       -0.140819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05757468     iterations=     7 aa      1.58002        -1.10376        0.829660    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12689275     iterations=    10 aa     0.288009         1.08765        -1.94668    
guidesymopt> BEST orientation guidesym value     -21.12689275     for aa    -0.3809790987        0.8814237727       -0.7371642051     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6325307     RMS=    0.7801129981E-02
guidesymcheck> mean and sd:         0.4431386546        0.4009911727 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4503226365        0.4240839541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7731399950        2.9199016792       -3.3478763377
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29483 E=    -119.418367114552     steps=  154 RMS= 0.68677E-02 Markov E=    -119.632530707601     t=     1788.7
guidesymopt> initial guidesym value for identity orientation=    -20.27301154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05062072    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05062072     iterations=    10 aa     0.426717        -1.07547       -0.981527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34275188     iterations=    10 aa     0.803960        -2.38308        0.643871    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05062072     iterations=    16 aa     -1.58678         1.27792       -0.438945E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48059885     iterations=    16 aa     0.113480        0.403315E-01     1.62045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71330012     iterations=     7 aa    -0.100301         1.11402         2.15199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67376120     iterations=    14 aa     -2.99025         1.23608         1.48833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66697637     iterations=     9 aa     0.749748        0.572888       -0.528628E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34275188     iterations=    10 aa    -0.313813        0.753944         1.51004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64631486     iterations=     8 aa    -0.367488       -0.682953        0.163234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20472155     iterations=     9 aa      1.92660         2.40703       -0.479595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35875553     iterations=    11 aa     0.715455         1.98572       -0.337730    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36853091     iterations=    11 aa     -1.32972        0.604861        -1.08037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34275188     iterations=    11 aa     0.803454        -2.38318        0.643707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71330012     iterations=     8 aa     -2.30629        0.493011       -0.727226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92259402     iterations=    15 aa     0.291756E-01    -1.02366        -1.84621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48059885     iterations=     6 aa     -2.99130        0.531622        0.473968E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92259402     iterations=    11 aa     0.874106        0.682374         2.22738    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15312208     iterations=     8 aa      1.98831       -0.963634        0.347600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36853091     iterations=    12 aa    -0.204955E-01     2.23982         1.79396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05062072     iterations=    13 aa      1.46852         2.18215        -1.61869    
guidesymopt> BEST orientation guidesym value     -21.15312208     for aa      1.988310883       -0.9636342467        0.3476004371     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4183671     RMS=    0.6867743084E-02
guidesymcheck> mean and sd:         0.4195903160        0.3687505011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6593680497        1.6593680497       -3.2676615278
guidesymcheck> mean and sd:         0.4223312929        0.3563258248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29484 E=    -119.866437548191     steps=  134 RMS= 0.51570E-02 Markov E=    -119.418367114552     t=     1788.8
guidesymopt> initial guidesym value for identity orientation=    -20.52734259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17337141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81839066     iterations=     9 aa     -2.09712       -0.220036        0.885765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60206245     iterations=    10 aa    -0.259621         2.51382        0.344238    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17337141     iterations=     9 aa    -0.465152        -1.06118        -2.38391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45417824     iterations=     9 aa     0.468961        -2.23442        0.244812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48613065     iterations=    10 aa     0.621041        -1.19656         1.34067    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33814389     iterations=    11 aa      1.90262        -1.08732        0.264009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64259672     iterations=     9 aa     -2.02537        -1.00504        0.522368E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53004176     iterations=    11 aa    -0.213968E-02    0.172958E-01   -0.343261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17337141     iterations=    12 aa     -2.33771        0.197701        0.620620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07993172     iterations=    11 aa    -0.629175       -0.640174        0.260292E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74782541     iterations=     8 aa     -1.38346        -2.36615       -0.519713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17337141     iterations=    12 aa     0.811631         1.10932         2.93165    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33814389     iterations=    11 aa    -0.988095        -1.07834         2.80091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96130538     iterations=    12 aa     -2.34921        0.715647        -1.31312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51440237     iterations=     7 aa    -0.196801        0.174095        -2.26194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64259672     iterations=    11 aa     0.198920         1.00466         1.78421    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.33814389     iterations=    10 aa      2.22277         1.29081         1.28507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17337141     iterations=     6 aa     0.768995       -0.428063        0.330766    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33814389     iterations=    13 aa      2.25641         1.16400         1.24872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96130538     iterations=    20 aa    -0.639766         1.12862         2.09246    
guidesymopt> BEST orientation guidesym value     -21.33814389     for aa      2.222768951         1.290806614         1.285072498     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8664375     RMS=    0.5157030318E-02
guidesymcheck> mean and sd:         0.4148231583        0.3519611892 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3899758236        0.3174931461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4539518943        1.5175313631       -2.9905436414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29485 E=    -119.284923011851     steps=  124 RMS= 0.72347E-02 Markov E=    -119.866437548191     t=     1788.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29486 E=    -119.041849508697     steps=   85 RMS= 0.75960E-02 Markov E=    -119.866437548191     t=     1789.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29487 E=    -118.840639147533     steps=   96 RMS= 0.63864E-02 Markov E=    -119.866437548191     t=     1789.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29488 E=    -119.672875246995     steps=   82 RMS= 0.70345E-02 Markov E=    -119.866437548191     t=     1789.1
guidesymopt> initial guidesym value for identity orientation=    -20.24327054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81915654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32348176     iterations=    11 aa     -1.47889        -1.63411        -1.04413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54377295     iterations=    21 aa     -1.97969       -0.558941        -1.38848    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81915654     iterations=     8 aa     0.981553       -0.101570E-01     1.26254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36514265     iterations=    11 aa     -1.49440       -0.449959        0.349819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36514265     iterations=    20 aa     -1.50002       -0.425453        0.324458    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45392565     iterations=    15 aa    -0.465458        0.820766       -0.501297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75050321     iterations=    10 aa      2.02038         1.17198       -0.225063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30677611     iterations=    11 aa     0.230951        0.324973E-01    0.757291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84214244     iterations=    11 aa     -1.56887        -1.51289       -0.641218E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56987391     iterations=     7 aa     0.527774        0.611239       -0.300866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38108536     iterations=    11 aa    -0.243956         1.60443         1.06582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74656515     iterations=    25 aa      1.72080         1.24218       -0.141853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36218303     iterations=    10 aa     0.190606        -1.09675        0.569644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81915654     iterations=    19 aa     -1.31660         1.81734       -0.273570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74656515     iterations=     9 aa     0.600413         2.10442        0.639840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84214244     iterations=    18 aa     0.653042        0.707494        0.334927E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75050321     iterations=    11 aa      1.62967         1.65860        0.442391E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47736854     iterations=    13 aa    -0.138482       -0.166957        0.375142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84214244     iterations=     8 aa     -2.37506        0.403730        -1.05352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78057652     iterations=    16 aa     -1.03638        -2.43326       -0.805638    
guidesymopt> BEST orientation guidesym value     -21.45392565     for aa    -0.4654581509        0.8207662677       -0.5012973207     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6728752     RMS=    0.7034462546E-02
guidesymcheck> mean and sd:         0.3982199323        0.3250029761 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.4518476068        1.4518476068       -3.5391069478
      59        1.6477575773        1.6477575773       -3.1061597997
guidesymcheck> suggest replacing atom       59 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29489 E=     -119.0033473892 steps=   92 RMS= 0.79860E-02                               t=     1789.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29490 E=     -119.2117056806 steps=  133 RMS= 0.60513E-02                               t=     1789.2
guidesymcheck> mean and sd:         0.4007563260        0.3227749414 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.4614112973        1.4740875511       -2.8142360511
      49        1.6596135534        2.9279927175       -3.1071442779
guidesymcheck> suggest replacing atom       49 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29491 E=     -119.6805748274 steps=   44 RMS= 0.78808E-02                               t=     1789.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29492 E=     -119.1670855357 steps=  116 RMS= 0.53624E-02                               t=     1789.3
guidesymcheck> new minimum improves the energy from     -119.6728752     to     -119.6805748    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29493 E=    -118.267504874032     steps=  100 RMS= 0.73920E-02 Markov E=    -119.680574827389     t=     1789.4
guidesymopt> initial guidesym value for identity orientation=    -20.15663710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72341255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38121196     iterations=    12 aa     -1.10766         1.58036        -1.50285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27494050     iterations=    10 aa     0.212566       -0.887709        0.751148E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72341255     iterations=    17 aa     -1.04432        0.645732         2.85921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38121196     iterations=    14 aa    -0.824021         1.87795        -1.75105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62367468     iterations=     7 aa      2.24215       -0.842793        -1.29134    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80609378     iterations=    18 aa     -1.76036         1.33207        0.252012E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13871172     iterations=     7 aa      1.81433       -0.143183         1.42636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41949391     iterations=    12 aa    -0.710889         1.65232         2.37801    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80609378     iterations=    30 aa      1.01849        0.820225E-01     1.38227    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80609378     iterations=    10 aa    -0.226605         2.34468       -0.855494    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52981795     iterations=    10 aa     -1.06912       -0.465299         2.15987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80609378     iterations=    10 aa     -2.29180        0.115419        0.672473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80609378     iterations=     7 aa     -2.21007        0.455963        0.512297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62367468     iterations=    12 aa      2.21290        0.432430E-01   -0.909994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80609378     iterations=    13 aa     -2.15892        0.607419        0.436425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52717914     iterations=     7 aa      1.89697        -1.40067        -1.37683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43952451     iterations=    30 aa     -1.25710         1.70790         1.55246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62367468     iterations=    12 aa     -1.21539        0.206238        -1.70473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55739471     iterations=     8 aa      2.41936        0.484981       -0.837751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62367468     iterations=    15 aa     -1.15175         1.06260        -2.64936    
guidesymopt> BEST orientation guidesym value     -21.52981795     for aa     -1.069119672       -0.4652990895         2.159868234     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6805748     RMS=    0.7392024046E-02
guidesymcheck> mean and sd:         0.3933287594        0.3056178727 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3903186490        0.3047508120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4251465237        2.7071248447       -2.8833620094
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29494 E=    -118.884059790411     steps=  189 RMS= 0.54804E-02 Markov E=    -119.680574827389     t=     1789.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29495 E=    -118.140122480394     steps=  106 RMS= 0.64042E-02 Markov E=    -119.680574827389     t=     1789.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29496 E=    -119.446939133933     steps=   62 RMS= 0.58696E-02 Markov E=    -119.680574827389     t=     1789.6
guidesymopt> initial guidesym value for identity orientation=    -20.05987032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84813218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23916004     iterations=     9 aa     0.399102         1.41330        -1.06305    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03890382     iterations=    15 aa     0.933093        0.280784       -0.987485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34539664     iterations=     9 aa      2.84153       -0.654362E-01   -0.180487E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28763937     iterations=    10 aa     -1.04594       -0.735240         2.46762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49409269     iterations=    11 aa     -1.44353         1.01064       -0.471401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03890382     iterations=    17 aa     0.766157        0.541195       -0.392196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03890382     iterations=    11 aa      1.09291       -0.329053        -2.04324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41230137     iterations=    18 aa     -1.82274        0.512385         2.20515    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28763937     iterations=    11 aa     0.288879E-01     1.05172        -1.54906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42697275     iterations=    13 aa     0.231467        -1.71190         1.02725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80778820     iterations=     6 aa     0.160739         2.19302        0.843042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03890382     iterations=     9 aa     -1.48714        -1.63499        0.667220E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65917414     iterations=     8 aa     -1.10512        0.486759        -2.66485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84813218     iterations=    10 aa     0.966725       -0.192083        0.891645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80778820     iterations=     9 aa      2.24441       -0.126655       -0.984348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29699283     iterations=    12 aa     0.796935         1.09342        -1.58963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71380797     iterations=    22 aa      1.94375         1.28862       -0.157353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84813218     iterations=    13 aa      1.03742        0.628633         2.21900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03890382     iterations=    14 aa     -2.28721       -0.349554       -0.726742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34873281     iterations=     7 aa     -1.63964        0.832301E-01   -0.176015    
guidesymopt> BEST orientation guidesym value     -21.28763937     for aa     -1.045937416       -0.7352396445         2.467620269     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4469391     RMS=    0.5869601728E-02
guidesymcheck> mean and sd:         0.4238434170        0.3317765742 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5444902336        1.5444902336       -3.6490452932
      59        1.5928291195        1.5928291195       -3.2115821345
guidesymcheck> suggest replacing atom       59 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29497 E=     -118.9055916708 steps=   82 RMS= 0.68517E-02                               t=     1789.7
guidesymcheck> suggest replacing atom       23 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29498 E=     -118.6246732262 steps=   52 RMS= 0.63701E-02                               t=     1789.8
guidesymcheck> mean and sd:         0.4003436259        0.2834327236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4627012706        1.7362872810       -3.2478290604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29499 E=    -119.877630820666     steps=  195 RMS= 0.76910E-02 Markov E=    -119.446939133933     t=     1789.9
guidesymopt> initial guidesym value for identity orientation=    -20.51502781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02042777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97882792     iterations=     9 aa     -1.26241         1.32787        -1.35098    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02042777     iterations=    14 aa      2.10973        0.655855E-01   -0.774125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02042777     iterations=    13 aa     -1.49703         2.14949         1.64408    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36020477     iterations=    12 aa     0.360070        -2.23975       -0.655766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72470860     iterations=    12 aa     -2.05629       -0.383778        -1.31527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56680199     iterations=     7 aa     -2.16707       -0.620931        0.165340    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36020477     iterations=    10 aa     0.420515         1.09029        -2.03802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75877710     iterations=    15 aa      2.06311         1.94393        -1.70535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67978858     iterations=     8 aa    -0.942572E-01    0.718584        -1.69004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52317702     iterations=     8 aa     -2.41622       -0.358828E-01     1.94009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67978858     iterations=     7 aa    -0.591450        0.245898        0.324542    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36020477     iterations=    25 aa    -0.145593         1.00040        -1.11953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97882792     iterations=     8 aa      1.49795        0.122059       -0.283154E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62294875     iterations=     9 aa     -1.93458         1.51041       -0.331279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73459357     iterations=     9 aa     -3.03943        0.714727        0.171650    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36020477     iterations=    17 aa    -0.322800        -2.34960       -0.951820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85910285     iterations=    11 aa     0.662446       -0.323019        0.803979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93564570     iterations=     8 aa      2.08265        0.708432         1.35858    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36020477     iterations=    11 aa      1.62519        -1.46741        0.937060E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02042777     iterations=     9 aa      2.08664        -1.01248        -1.30273    
guidesymopt> BEST orientation guidesym value     -21.36020477     for aa      1.625186895        -1.467412823        0.9370604506E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8776308     RMS=    0.7690952469E-02
guidesymcheck> mean and sd:         0.4245334634        0.4344607465 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.6084379148        2.6084379148       -3.8214335193
guidesymcheck> mean and sd:         0.3955617972        0.3388934233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7034281403        3.3217456561       -3.2419797280
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29500 E=    -119.592790394295     steps=  101 RMS= 0.76740E-02 Markov E=    -119.877630820666     t=     1790.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29501 E=    -119.494886079417     steps=  100 RMS= 0.79661E-02 Markov E=    -119.877630820666     t=     1790.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29502 E=    -119.998389965817     steps=  101 RMS= 0.65689E-02 Markov E=    -119.877630820666     t=     1790.1
guidesymopt> initial guidesym value for identity orientation=    -20.69875453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72765824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67532679     iterations=     9 aa     -1.56985       -0.310930        0.387626    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12917614     iterations=    19 aa     0.557800         1.06410        -2.27452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51644725     iterations=    20 aa     -1.38937        0.477972E-01   -0.806847    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12920644     iterations=    15 aa     -1.84065         1.25950        0.949977E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29905199     iterations=    15 aa      2.79577        0.582624       -0.213604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74847258     iterations=    12 aa    -0.762555         1.61495        -1.92120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88568182     iterations=    13 aa     -1.80524        0.816642        0.351954    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12917614     iterations=     9 aa    -0.539089        0.761557       -0.282538    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12920644     iterations=    18 aa     0.516963         2.45094        -1.09159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72765824     iterations=     8 aa     -3.10899       -0.228001        0.403266E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72765824     iterations=    11 aa     -1.97740         2.39601       -0.715673E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36968666     iterations=    13 aa     -1.62311       -0.419484        -1.73887    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74847258     iterations=    11 aa     -1.21308        0.992427        -1.26033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58888424     iterations=    11 aa     -1.24833        -1.27356        0.792407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81930987     iterations=    10 aa    -0.105963         1.37306        0.657883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35340603     iterations=     8 aa     0.221331       -0.564598        0.782018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40329551     iterations=     6 aa     0.632718         1.65525       -0.571216    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12917614     iterations=    12 aa      2.17201         1.62269         1.34870    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12920644     iterations=     8 aa     0.507412       -0.775024       -0.565009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63467362     iterations=    13 aa     -1.80861         1.78795        -1.34970    
guidesymopt> BEST orientation guidesym value     -21.12920644     for aa     -1.840650182         1.259498599        0.9499770000E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9983900     RMS=    0.6568870707E-02
guidesymcheck> mean and sd:         0.4784056335        0.3319253383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6525885254        1.6525885254       -3.6880701546
guidesymcheck> mean and sd:         0.4542111239        0.2918223293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.3697912663        1.5073854635       -3.7040847159
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29503 E=    -120.292698760639     steps=  153 RMS= 0.76829E-02 Markov E=    -119.998389965817     t=     1790.2
guidesymopt> initial guidesym value for identity orientation=    -20.57226542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69091538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21621931     iterations=     8 aa    -0.973191        0.243142        0.902656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88707710     iterations=    10 aa     -1.21164        0.395660        -1.71116    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47065847     iterations=     6 aa     0.129965        0.475010       -0.934569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42550289     iterations=     7 aa    -0.289196        0.309572       -0.937581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61123925     iterations=    10 aa     -1.10610         1.98332         1.95384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82749287     iterations=     9 aa      1.03244        -1.76917         1.15968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01332146     iterations=    13 aa     -1.18812        0.878639        -2.56803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79163519     iterations=     9 aa      1.55012       -0.667327       -0.571369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08192497     iterations=    12 aa     0.658476        0.561342       -0.326872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82749287     iterations=    11 aa     0.762701E-01     1.28787        0.485852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88707710     iterations=    14 aa     -1.14126        0.900798        -2.29528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49770139     iterations=     7 aa     -1.03013        -1.08356       -0.953699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82749287     iterations=    18 aa     0.248159        -1.90208        0.645400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43293521     iterations=    15 aa     -2.86230        0.403220         1.17747    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21621931     iterations=     7 aa      1.06689        -1.92420       -0.372028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88707710     iterations=    10 aa     0.482765         2.09839        0.843136    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21621931     iterations=    15 aa     0.280036         1.13007        -1.95584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59701017     iterations=    10 aa     -1.08432        0.918981       -0.207879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76267532     iterations=     8 aa    -0.780781         1.94107       -0.577195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69091538     iterations=    19 aa     0.161069         3.03247       -0.481555E-01
guidesymopt> BEST orientation guidesym value     -21.21621931     for aa     0.2800358164         1.130066317        -1.955842093     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2926988     RMS=    0.7682886427E-02
guidesymcheck> mean and sd:         0.5013836485        0.3967550145 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8391325279        1.8391325279       -3.6345260047
guidesymcheck> mean and sd:         0.4881099699        0.3687086466 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29504 E=    -120.290165055988     steps=   73 RMS= 0.64670E-02 Markov E=    -120.292698760639     t=     1790.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29505 E=    -120.293538473315     steps=   94 RMS= 0.71411E-02 Markov E=    -120.290165055988     t=     1790.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29506 E=    -120.293719038368     steps=  102 RMS= 0.78185E-02 Markov E=    -120.293538473315     t=     1790.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29507 E=    -119.871993403584     steps=   95 RMS= 0.57529E-02 Markov E=    -120.293719038368     t=     1790.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29508 E=    -119.498208181966     steps=  104 RMS= 0.76059E-02 Markov E=    -120.293719038368     t=     1790.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29509 E=    -120.293487599103     steps=   62 RMS= 0.68201E-02 Markov E=    -120.293719038368     t=     1790.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29510 E=    -119.720198606056     steps=  126 RMS= 0.65043E-02 Markov E=    -120.293487599103     t=     1790.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29511 E=    -120.159381355127     steps=  132 RMS= 0.68020E-02 Markov E=    -120.293487599103     t=     1790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29512 E=    -119.026258503542     steps=   82 RMS= 0.76250E-02 Markov E=    -120.293487599103     t=     1790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29513 E=    -119.471480901045     steps=  119 RMS= 0.56543E-02 Markov E=    -120.293487599103     t=     1790.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29514 E=    -120.294440231303     steps=  158 RMS= 0.66224E-02 Markov E=    -120.293487599103     t=     1790.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29515 E=    -120.288765846849     steps=   76 RMS= 0.71216E-02 Markov E=    -120.294440231303     t=     1790.9
guidesymopt> initial guidesym value for identity orientation=    -20.65989352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05734350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55456250     iterations=    10 aa     0.701522        0.450390        0.946859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79892283     iterations=     9 aa    -0.619111        -2.59022       -0.234197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87279762     iterations=    10 aa     0.567140       -0.735718       -0.502041E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86708446     iterations=    15 aa     0.863007        -2.16568         1.26876    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38531126     iterations=     9 aa     -1.18783        -2.24858        -1.25482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80466341     iterations=    10 aa    -0.981967         1.19981         1.68364    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38531126     iterations=    15 aa      2.11710       -0.714677        0.555200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06049164     iterations=    12 aa    -0.601918         2.29214         1.21023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15120722     iterations=    12 aa     -1.23627        -1.92601        0.516105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05734350     iterations=    11 aa     0.480771        -1.14271         2.44808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68962446     iterations=    13 aa     -2.14546       -0.151125        0.950518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20531974     iterations=    17 aa     -2.35708         1.25715        -1.11686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45092374     iterations=    11 aa    -0.976307        -2.57587        0.168574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47346794     iterations=     8 aa      1.43073        0.303617        -2.25892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74735384     iterations=    15 aa      2.16578         2.15876       -0.140489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15120722     iterations=    12 aa     0.702060        0.577676        0.317709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68962446     iterations=    40 aa    -0.582660        -1.34475        -2.21132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20531974     iterations=    11 aa     0.954866       -0.444746        -2.24162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47346794     iterations=     8 aa    -0.528768         1.03857        0.940513    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38531126     iterations=    15 aa     0.194072        -2.27154       -0.734516    
guidesymopt> BEST orientation guidesym value     -21.38531126     for aa     0.1940715755        -2.271543965       -0.7345156659     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2887658     RMS=    0.7121572488E-02
guidesymcheck> mean and sd:         0.4081972825        0.3297753898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3995387560        1.3995387560       -3.7485387110
guidesymcheck> mean and sd:         0.4543227999        0.4336104148 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.5144974397        3.4200612748       -3.6500586846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29516 E=    -120.289575882481     steps=   60 RMS= 0.66512E-02 Markov E=    -120.288765846849     t=     1791.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29517 E=    -119.049072929255     steps=  131 RMS= 0.63482E-02 Markov E=    -120.289575882481     t=     1791.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29518 E=    -119.495911755025     steps=  114 RMS= 0.77403E-02 Markov E=    -120.289575882481     t=     1791.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29519 E=    -120.200801203191     steps=   91 RMS= 0.65825E-02 Markov E=    -120.289575882481     t=     1791.2
guidesymopt> initial guidesym value for identity orientation=    -20.32935805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79090158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26905929     iterations=    17 aa     -1.13800        0.180455         1.34325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41260966     iterations=     7 aa     0.363276        -1.63435        0.404866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69101213     iterations=    11 aa     -2.02159         1.48638        -1.62886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40566655     iterations=    19 aa      1.61339         1.05081        -1.68439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24238330     iterations=     9 aa     -1.55041       -0.317080        0.898654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85318920     iterations=     8 aa     0.412846        0.864118         1.10912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41260966     iterations=     9 aa     -1.46870        -1.10554        -1.29470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41260966     iterations=     8 aa     0.130653         1.47773       -0.643432E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40566655     iterations=    15 aa     -1.75741       -0.811842        -1.93315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10202463     iterations=    12 aa    -0.429664       -0.137387        -2.40881    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26905929     iterations=    15 aa     0.336330         1.16824        -1.69076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41200993     iterations=     8 aa    -0.349286        -1.22662        -1.39471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36014325     iterations=    17 aa      1.09538        -1.21237        -1.21688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21929744     iterations=     8 aa     0.767317E-01     1.76511         1.28378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44984921     iterations=    10 aa      1.99502         1.81545        -1.23482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26060961     iterations=    11 aa     0.810486         1.96509         1.86110    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69101213     iterations=    11 aa     0.164745         1.22322         1.12074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69101213     iterations=    11 aa    -0.691641         1.31432         2.15475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41260966     iterations=    18 aa      1.11524        -1.38642         1.08186    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26905929     iterations=    13 aa      2.13656       -0.493966        0.802002    
guidesymopt> BEST orientation guidesym value     -21.26905929     for aa      2.136563204       -0.4939660877        0.8020024454     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2008012     RMS=    0.6582474263E-02
guidesymcheck> mean and sd:         0.4062956313        0.3553925704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4928581542        1.4928581542       -3.6517152811
guidesymcheck> mean and sd:         0.3918968783        0.3359515027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4862274703        1.8885471047       -3.6493996465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29520 E=    -120.215722268010     steps=  120 RMS= 0.76766E-02 Markov E=    -120.200801203191     t=     1791.3
guidesymopt> initial guidesym value for identity orientation=    -20.09032591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26725845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00375507     iterations=    13 aa    -0.758895        -1.15103       -0.587222    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32039323     iterations=    12 aa    -0.718736        -1.27637        -2.17469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20179847     iterations=    19 aa    -0.354448        -1.24991        -1.37926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16555407     iterations=     8 aa      1.00530        0.972496E-01     1.65839    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33825457     iterations=    22 aa      1.21579         1.77320        0.293543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02007649     iterations=     9 aa      1.53302       -0.832359E-01   -0.103930    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14011652     iterations=    20 aa      1.58230        -1.38780        0.229433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65579179     iterations=    13 aa     0.923783       -0.768415        -2.65041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33825457     iterations=    11 aa    -0.839870         1.49924        -3.05602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20179847     iterations=    10 aa     0.330215E-01     2.02654       -0.688387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92521047     iterations=    11 aa     0.673560         1.27788        -1.17187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37429790     iterations=     9 aa     0.792368        -1.04268        -2.49090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65579179     iterations=    16 aa     -1.82613        -1.39571       -0.100497    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02007649     iterations=     5 aa    -0.635088        -1.87609         1.80208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65579179     iterations=     9 aa     -1.35312        -1.86542        0.199057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26725845     iterations=     8 aa     -2.22182         2.03957        0.160872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92798128     iterations=    17 aa    -0.837136         1.25085         1.12984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65579179     iterations=    17 aa     0.352725E-01    0.932436         1.46367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33825457     iterations=    19 aa     -1.13367        0.342910        -1.82616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02007649     iterations=    11 aa     0.619627        -1.81114        -1.88534    
guidesymopt> BEST orientation guidesym value     -21.14011652     for aa      1.582300229        -1.387804338        0.2294333554     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2157223     RMS=    0.7676641716E-02
guidesymcheck> mean and sd:         0.4368129308        0.5111099691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.9336435497        2.9336435497       -3.0931094536
guidesymcheck> mean and sd:         0.3827723625        0.3647259571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6925704970        2.4498688240       -3.2378673164
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29521 E=    -119.321966218810     steps=  109 RMS= 0.66085E-02 Markov E=    -120.215722268010     t=     1791.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29522 E=    -119.769832272350     steps=  141 RMS= 0.75639E-02 Markov E=    -120.215722268010     t=     1791.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29523 E=    -120.299676683088     steps=   72 RMS= 0.78832E-02 Markov E=    -120.215722268010     t=     1791.5
guidesymopt> initial guidesym value for identity orientation=    -20.07829600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31044287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06798390     iterations=     9 aa    -0.350584        -1.95508       -0.174134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25987084     iterations=     9 aa    -0.290708        -1.25031        -1.33333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86316507     iterations=     7 aa     -1.76059       -0.454759E-01   -0.604010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19748353     iterations=    17 aa      1.28063       -0.450398E-01    -1.38261    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58700169     iterations=    13 aa     0.285470        0.812218        0.934700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99151344     iterations=     9 aa     -2.25401       -0.165503        -1.89644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06798390     iterations=     9 aa      1.67251        0.192856E-01    -2.55061    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06708748     iterations=     8 aa    -0.115897E-01     1.11944        -1.18513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94857846     iterations=    11 aa     -1.90035       -0.247213         2.29724    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93747936     iterations=    10 aa     -2.86821        0.202773       -0.265244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19748353     iterations=     8 aa      1.22219        0.170345        -1.08359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31044287     iterations=    14 aa     -2.51670         1.69800        0.193544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35747488     iterations=    15 aa      1.42685         1.56541        0.109856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91899674     iterations=     8 aa      1.38995         2.64553        0.485372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86316507     iterations=     7 aa      1.31725        0.528408       -0.914769E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06708748     iterations=    18 aa     0.138524         1.14511        -1.41698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91899674     iterations=    10 aa    -0.208520        0.326074        -1.70145    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06708748     iterations=    13 aa    -0.597762        0.859943       -0.108922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11725738     iterations=    10 aa     0.797427E-01    -2.58884       -0.308256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35747488     iterations=    11 aa     -1.01467         2.28148         1.33382    
guidesymopt> BEST orientation guidesym value     -21.06708748     for aa    -0.1158970625E-01     1.119439973        -1.185129955     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2996767     RMS=    0.7883240104E-02
guidesymcheck> mean and sd:         0.3850419092        0.3536461809 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5648274081        1.5648274081       -3.3168430848
guidesymcheck> mean and sd:         0.4368977839        0.4849518926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.5571320116        3.2550761141       -3.3985350524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29524 E=    -120.284912108096     steps=  101 RMS= 0.57236E-02 Markov E=    -120.299676683088     t=     1791.6
guidesymopt> initial guidesym value for identity orientation=    -20.07409945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62322423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62322423     iterations=    13 aa     0.774924        0.327619       -0.604813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89331468     iterations=    12 aa     -1.84793       -0.678611        -1.90015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24659852     iterations=    14 aa      1.19927         1.92294        -1.33480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44836384     iterations=    15 aa    -0.184096E-02    -1.16140         1.57009    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88707237     iterations=     7 aa      1.11756        0.797293        0.831070    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25739138     iterations=    28 aa      2.17578         1.58324         1.53141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38612159     iterations=     9 aa     -1.00316        -1.26970        -2.40485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89331468     iterations=     8 aa     0.835758         1.42887       -0.919480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14114011     iterations=    12 aa    -0.195211         1.44927         1.58667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24660398     iterations=     7 aa     -2.26720        0.423575        0.870094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86894729     iterations=     8 aa     -1.80112        -1.36086       -0.730415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44836384     iterations=    10 aa    -0.626226       -0.828569        0.411300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24659852     iterations=    19 aa      1.48928        0.587730         2.38502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09310758     iterations=    12 aa     0.467407         1.11089       -0.663478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32574330     iterations=    10 aa    -0.610607E-01   -0.168477       -0.912552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62322423     iterations=    15 aa    -0.850253        -2.20630        0.481142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99544529     iterations=    17 aa      1.84451       -0.583775         2.43018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38612159     iterations=    19 aa     -1.50922        -2.46240         1.85555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44836384     iterations=    10 aa     -1.14610        0.226506        -1.60664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62322423     iterations=     9 aa     0.930304       -0.509164        -2.26942    
guidesymopt> BEST orientation guidesym value     -21.25739138     for aa      2.175783111         1.583242588         1.531407534     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2849121     RMS=    0.5723578717E-02
guidesymcheck> mean and sd:         0.4207116816        0.5021547259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.8075068739        2.8075068739       -3.3518273062
guidesymcheck> mean and sd:         0.3619201492        0.3396614815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4741728711        2.1622606631       -3.1207282745
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29525 E=    -120.193272846291     steps=   75 RMS= 0.76124E-02 Markov E=    -120.284912108096     t=     1791.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29526 E=    -119.946610430211     steps=  104 RMS= 0.51037E-02 Markov E=    -120.284912108096     t=     1791.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29527 E=    -120.399447737284     steps=   74 RMS= 0.79135E-02 Markov E=    -120.284912108096     t=     1791.8
guidesymopt> initial guidesym value for identity orientation=    -20.00677748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52475443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42012898     iterations=     9 aa    -0.210105         1.06052       -0.835660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37074137     iterations=     9 aa      1.36509        -2.04975         1.58303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21305035     iterations=     8 aa      2.42100        -1.43987       -0.834015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20522108     iterations=    15 aa     0.977991       -0.658993        0.415308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21305035     iterations=    25 aa    -0.510242E-02   -0.692689         1.68945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14634323     iterations=    13 aa     -2.15010        -2.16356        0.755619E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73246045     iterations=     9 aa      1.23544       -0.759476        0.900272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14634323     iterations=     7 aa     -2.48765        -1.75347        0.503324E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33665804     iterations=    18 aa     0.956850        0.241106       -0.449626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33665804     iterations=    13 aa     -1.42169         2.32795        -1.44839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23444609     iterations=    17 aa    -0.620505         2.47443        0.851050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12507512     iterations=    10 aa     -1.50479       -0.613875        -1.85192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37074137     iterations=     8 aa      1.30042       -0.123344        -1.53389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52475443     iterations=    11 aa    -0.466956         2.38433         1.15989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36227409     iterations=     9 aa     0.643504       -0.485549       -0.293755E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36227409     iterations=    11 aa     -2.43626       -0.174500        0.672819    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.42012898     iterations=    15 aa      1.07401         1.02515        -2.56111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14634323     iterations=     9 aa     -2.95227        0.775113       -0.815629E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51438899     iterations=    10 aa      1.02530        0.949535E-01    -1.47297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36227409     iterations=    12 aa     0.839633       -0.826582E-01     1.00494    
guidesymopt> BEST orientation guidesym value     -21.42012898     for aa      1.074012840         1.025152122        -2.561107128     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3994477     RMS=    0.7913533857E-02
guidesymcheck> mean and sd:         0.3657828551        0.3834780601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9318200501        1.9318200501       -3.3839887897
guidesymcheck> mean and sd:         0.3698272183        0.3831308281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5877093511        3.5195294012       -3.3839887897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29528 E=    -119.575100536989     steps=   99 RMS= 0.72301E-02 Markov E=    -120.399447737284     t=     1791.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29529 E=    -119.620014169506     steps=   85 RMS= 0.78927E-02 Markov E=    -120.399447737284     t=     1792.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29530 E=    -120.305655680264     steps=   96 RMS= 0.70254E-02 Markov E=    -120.399447737284     t=     1792.0
guidesymopt> initial guidesym value for identity orientation=    -20.23830497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36499366    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53300347     iterations=    12 aa      1.14536        0.144204E-02    -1.81511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30062164     iterations=     9 aa     -1.81492         1.43938       -0.729827E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20076388     iterations=    18 aa     0.346524         1.13016        -1.77475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31324519     iterations=    16 aa     0.423971E-01   -0.109111        -3.58620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36499366     iterations=     8 aa     -1.20496         1.65095       -0.207944    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20076388     iterations=     8 aa      1.67202        -1.33299        0.247777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28339837     iterations=    16 aa    -0.789354E-01   -0.726165         1.22536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96115029     iterations=    11 aa      1.44635         1.01286        0.597218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60231234     iterations=    10 aa      2.26573       -0.329180        -1.06842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13664932     iterations=    11 aa    -0.769456        -1.16769       -0.558103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60231234     iterations=    15 aa     0.946063        -1.16602         2.55980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36499366     iterations=     7 aa      1.16893         1.12068         2.62805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25931985     iterations=    10 aa     0.126466        -1.92141        -1.51034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36499366     iterations=    11 aa     -2.13551        0.207117        0.828464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60231234     iterations=    13 aa    -0.112489         2.24842        0.976977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33121792     iterations=    15 aa     -1.35646         1.31432        0.998851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42709312     iterations=    11 aa     -1.57974        -1.49577        0.240317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42709312     iterations=    11 aa    -0.507035        -2.25831        0.882607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36499366     iterations=    13 aa    -0.328332         2.10882       -0.787047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33121792     iterations=    13 aa      2.04128        0.807492        -1.72166    
guidesymopt> BEST orientation guidesym value     -21.20076388     for aa      1.672023260        -1.332990010        0.2477765790     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3056557     RMS=    0.7025368136E-02
guidesymcheck> mean and sd:         0.4062086641        0.4347509387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.5081379266        2.5081379266       -3.6842082759
guidesymcheck> mean and sd:         0.4001097706        0.3704884666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5913537473        2.2301975399       -3.1823467267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29531 E=    -120.607711948803     steps=   83 RMS= 0.73933E-02 Markov E=    -120.305655680264     t=     1792.1
guidesymopt> initial guidesym value for identity orientation=    -20.37104359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52371813    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36574687     iterations=    16 aa     0.571351         1.10657        -2.13760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20831257     iterations=     8 aa     0.911199         2.37206        0.589558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14196178     iterations=    10 aa      1.60861        0.501149        0.547419E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14196178     iterations=    10 aa     0.878679        -2.03052        -1.95397    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36574687     iterations=     9 aa     0.885487         1.05183        -2.51110    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36574687     iterations=    14 aa     -1.17445       -0.349889         2.06684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69953043     iterations=    17 aa      1.09031        0.705140         2.30026    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36574687     iterations=     8 aa      1.02128         1.01368        -2.65503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66541906     iterations=    17 aa     0.268725        0.814302        0.763056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07511860     iterations=    14 aa     -1.31962        0.391730E-01    0.189212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41234592     iterations=    12 aa     -1.02526        -1.15868        -1.37891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69953043     iterations=    10 aa     -1.14747         1.84120       -0.349591    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36574687     iterations=     9 aa     0.613765         1.10199        -2.19143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33244522     iterations=     6 aa      1.51940         1.19316       -0.900507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33244522     iterations=     7 aa     -1.49012       -0.407715        -1.74663    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36574687     iterations=     8 aa     -1.13229       -0.718828E-01     1.67170    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36574687     iterations=    16 aa     0.550583E-01     1.08530        -1.38927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09367936     iterations=     9 aa     -1.53919        0.854556        -1.88372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35714604     iterations=    11 aa    -0.213681       -0.682397        0.848399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40791397     iterations=    12 aa    -0.172433        -2.00390        -1.73084    
guidesymopt> BEST orientation guidesym value     -21.36574687     for aa      1.021277312         1.013680868        -2.655026980     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6077119     RMS=    0.7393335399E-02
guidesymcheck> mean and sd:         0.3778837841        0.3124065940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4025513464        1.4025513464       -3.5650625295
guidesymcheck> mean and sd:         0.3862203824        0.3381003165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7424136260        2.3421957898       -3.2918813939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29532 E=    -119.801899292901     steps=   94 RMS= 0.72949E-02 Markov E=    -120.607711948803     t=     1792.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29533 E=    -120.545046149322     steps=  142 RMS= 0.65917E-02 Markov E=    -120.607711948803     t=     1792.3
guidesymopt> initial guidesym value for identity orientation=    -20.50381302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87748868    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87748868     iterations=    10 aa     -1.70847        -1.57825       -0.232405    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38329581     iterations=     9 aa     -1.57898        0.533668         1.31186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76540881     iterations=    14 aa      1.00418        0.603412E-01     1.41039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58549674     iterations=    10 aa     0.452277        -3.11048        0.128822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57764582     iterations=     9 aa      2.28211        -1.82470        -1.04313    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.64960427     iterations=     9 aa    -0.599762        -2.30804        -1.08383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96203230     iterations=    22 aa     0.220042        -1.19667         1.74425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41545111     iterations=    14 aa      1.54565       -0.181061        0.141949E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96203230     iterations=     9 aa      2.24975       -0.878727        -1.27289    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34835885     iterations=     7 aa      1.56690        -2.19354        0.110456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41545111     iterations=     9 aa    -0.952164         1.48091        -1.33042    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.64960427     iterations=    14 aa      2.26336       -0.217787        0.821889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33376236     iterations=     8 aa    -0.532020        0.224011         1.88022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87748868     iterations=    12 aa     -1.24143        -1.95358        0.296747E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87748868     iterations=    12 aa      2.19474        -1.76693         1.23236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96203230     iterations=    25 aa     -1.04322       -0.306357       -0.889501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58549674     iterations=    18 aa     -2.83110         1.18370       -0.591272E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.64960427     iterations=    21 aa     -1.54246        -2.10711        -1.38580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41545111     iterations=    15 aa     -1.00299        -1.60975         1.69776    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.64960427     iterations=    13 aa     -1.82307        -1.98429        -1.45262    
guidesymopt> BEST orientation guidesym value     -21.64960427     for aa     -1.542462433        -2.107108347        -1.385799866     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5450461     RMS=    0.6591715301E-02
guidesymcheck> mean and sd:         0.3615113711        0.3508573901 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4195269108        1.4195269108       -3.2980976840
      23        1.9861789510        1.9861789510       -3.6977237012
guidesymcheck> suggest replacing atom       23 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29534 E=     -119.6934391596 steps=   56 RMS= 0.73231E-02                               t=     1792.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29535 E=     -120.1673573770 steps=   84 RMS= 0.75825E-02                               t=     1792.4
guidesymcheck> mean and sd:         0.3547867855        0.3009712564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3422353839        2.3977765991       -3.5834186670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29536 E=    -120.021848682884     steps=  126 RMS= 0.73181E-02 Markov E=    -120.545046149322     t=     1792.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29537 E=    -120.113144025968     steps=  185 RMS= 0.76266E-02 Markov E=    -120.545046149322     t=     1792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29538 E=    -120.544642979909     steps=   55 RMS= 0.55263E-02 Markov E=    -120.545046149322     t=     1792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29539 E=    -119.232794081394     steps=  159 RMS= 0.64020E-02 Markov E=    -120.544642979909     t=     1792.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29540 E=    -120.404885226727     steps=   76 RMS= 0.69654E-02 Markov E=    -120.544642979909     t=     1792.7
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.70118560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.68768991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97627747     iterations=    17 aa      2.26762        -1.10845        -1.32917    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00331331     iterations=    10 aa     -1.43804        -1.73856        0.160047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52171608     iterations=    12 aa      1.40458         1.57640        -1.40451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97095657     iterations=    31 aa      1.02114        -1.61128        -3.00496    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.68768991     iterations=     9 aa      1.85554        -1.10784        0.272459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.68768991     iterations=    15 aa      2.05010       -0.764706        0.479130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39273266     iterations=    12 aa     0.877291E-01    0.539211       -0.604050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58187487     iterations=    11 aa     -1.40251        0.829924       -0.641258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58187487     iterations=    10 aa     -1.57038        0.265393       -0.729086E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88561312     iterations=    21 aa     0.925109        0.326430         1.70568    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.68768991     iterations=     9 aa    -0.471422        0.891077       -0.569543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50433624     iterations=    10 aa     0.822606        -2.62691        0.499338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60917401     iterations=     9 aa     0.731231         1.27742       -0.924968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05420015     iterations=    10 aa     -2.56045        0.570941        -1.14412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83825041     iterations=    14 aa      1.15835        0.129886E-01     1.23980    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.68768991     iterations=    17 aa      1.67039         2.37620         1.55344    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58187487     iterations=    15 aa     0.985892         1.56829         1.71174    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.68768991     iterations=    11 aa     -1.16444        -2.25856        -1.31639    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05420015     iterations=     8 aa      2.71600        -1.19277         1.35734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87944047     iterations=     8 aa    -0.173873        -1.05791        -1.95905    
guidesymopt> BEST orientation guidesym value     -21.68768991     for aa     -1.164438333        -2.258555732        -1.316390697     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4048852     RMS=    0.6965432232E-02
guidesymcheck> mean and sd:         0.3833142816        0.3201674049 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3738503167        0.3198850463 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29541 E=    -120.380568450425     steps=   92 RMS= 0.78370E-02 Markov E=    -120.404885226727     t=     1792.8
guidesymopt> initial guidesym value for identity orientation=    -20.65365660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92598586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45273516     iterations=     7 aa      1.93385       -0.411525         2.26970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45273516     iterations=    10 aa     0.485838        -1.39062        0.751567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49035040     iterations=    11 aa     0.963704        -1.39234        -1.39249    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92598586     iterations=     9 aa      1.24790        -1.02535        -2.53887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36672897     iterations=     9 aa    -0.127832         1.87354         1.26765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56378324     iterations=    14 aa     -1.21614        0.792966       -0.211449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27055195     iterations=    12 aa     0.280858        0.427413         1.41457    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17241296     iterations=     6 aa      2.30297        0.907067E-01   -0.824966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92598586     iterations=    13 aa      1.26554       -0.940050        -2.46565    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17241296     iterations=    12 aa      2.32694       -0.892216        -1.19709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28091885     iterations=     8 aa     0.514658        0.481476        -2.26497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35020644     iterations=     8 aa     -1.10016        0.717167       -0.922364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61286344     iterations=    18 aa    -0.760929         1.55309        0.436344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92598586     iterations=    11 aa     0.723859        0.869352        0.128266    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17241296     iterations=    12 aa     0.950969        -1.05063         2.69594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86321390     iterations=    13 aa      1.11023       -0.944064E-01    -2.09314    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17241296     iterations=    11 aa     -1.00638       -0.188733        -1.10862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53397460     iterations=    10 aa    -0.742396         2.91585        0.473217    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.62260795     iterations=    17 aa      2.28861        0.881034         1.21137    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.62260795     iterations=     9 aa    -0.899603        0.461706        0.537315    
guidesymopt> BEST orientation guidesym value     -21.62260795     for aa    -0.8996028871        0.4617063282        0.5373148433     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3805685     RMS=    0.7836993617E-02
guidesymcheck> mean and sd:         0.3765217898        0.3108855064 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3934074071        0.3397362261 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29542 E=    -118.930790896249     steps=  100 RMS= 0.72175E-02 Markov E=    -120.380568450425     t=     1792.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29543 E=    -120.380862916026     steps=  112 RMS= 0.74110E-02 Markov E=    -120.380568450425     t=     1793.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29544 E=    -120.074067345952     steps=   78 RMS= 0.57996E-02 Markov E=    -120.380862916026     t=     1793.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29545 E=    -119.010456669946     steps=  104 RMS= 0.79871E-02 Markov E=    -120.380862916026     t=     1793.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29546 E=    -120.102945674204     steps=   95 RMS= 0.76951E-02 Markov E=    -120.380862916026     t=     1793.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29547 E=    -120.318386207677     steps=   90 RMS= 0.60271E-02 Markov E=    -120.380862916026     t=     1793.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29548 E=    -119.790665042482     steps=   76 RMS= 0.73589E-02 Markov E=    -120.380862916026     t=     1793.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29549 E=    -120.452136324628     steps=   82 RMS= 0.71541E-02 Markov E=    -120.380862916026     t=     1793.3
guidesymopt> initial guidesym value for identity orientation=    -20.43402318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84040772    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49995097     iterations=    11 aa      2.28599        0.237254        0.970499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77990737     iterations=    28 aa    -0.999671        -1.08653        -3.26850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77990737     iterations=    14 aa     0.349921       -0.815375        -1.24870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53173985     iterations=     8 aa      1.73542       -0.377983         1.88881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09076618     iterations=    10 aa     0.437382         1.27409         1.55769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80752725     iterations=    15 aa     -1.02626         1.22047         2.49469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80752725     iterations=    11 aa     0.164808         1.19118         1.11011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27219959     iterations=     7 aa      2.46399       -0.589468         1.09228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77990737     iterations=    17 aa     -1.17904         2.06941       -0.547935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75513756     iterations=    10 aa    -0.256896E-01    -1.03861        -1.44759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80752725     iterations=    20 aa     -1.80168       -0.943113       -0.411591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80752725     iterations=    11 aa     -1.96243       -0.643153       -0.617273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75513756     iterations=    12 aa     0.420195       -0.857904       -0.568655    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47482237     iterations=    23 aa      1.89679         2.36004        0.487926    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84040772     iterations=    20 aa     -2.52405        0.215222        -1.31114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40335512     iterations=    18 aa     -1.18965         1.46474       -0.243873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84040772     iterations=    15 aa     -2.07944       -0.934458       -0.849672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40320186     iterations=    22 aa    -0.528186        -2.01062         2.01421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92571013     iterations=     7 aa     -1.01900         1.09312        -2.81387    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.49995097     iterations=    10 aa      2.11457       -0.543121        0.588508    
guidesymopt> BEST orientation guidesym value     -21.49995097     for aa      2.285994218        0.2372541305        0.9704991933     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4521363     RMS=    0.7154141731E-02
guidesymcheck> mean and sd:         0.3865487111        0.3146475855 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3917669030        0.3186325587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29550 E=    -119.733426240839     steps=  183 RMS= 0.63453E-02 Markov E=    -120.452136324628     t=     1793.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29551 E=    -120.033020433419     steps=   84 RMS= 0.45889E-02 Markov E=    -120.452136324628     t=     1793.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29552 E=    -120.200204159341     steps=   88 RMS= 0.74385E-02 Markov E=    -120.452136324628     t=     1793.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29553 E=    -119.542891972294     steps=  189 RMS= 0.69793E-02 Markov E=    -120.452136324628     t=     1793.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29554 E=    -120.453631671374     steps=   54 RMS= 0.72100E-02 Markov E=    -120.452136324628     t=     1793.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29555 E=    -119.865408665263     steps=   91 RMS= 0.56768E-02 Markov E=    -120.453631671374     t=     1793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29556 E=    -120.317825888553     steps=  115 RMS= 0.62792E-02 Markov E=    -120.453631671374     t=     1793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29557 E=    -119.193966819975     steps=   95 RMS= 0.61479E-02 Markov E=    -120.453631671374     t=     1793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29558 E=    -119.592787433773     steps=   85 RMS= 0.78183E-02 Markov E=    -120.453631671374     t=     1793.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29559 E=    -120.049314715545     steps=   56 RMS= 0.62206E-02 Markov E=    -120.453631671374     t=     1793.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29560 E=    -120.325833948788     steps=   67 RMS= 0.41901E-02 Markov E=    -120.453631671374     t=     1793.9
guidesymopt> initial guidesym value for identity orientation=    -20.51399962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78083880    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48487601     iterations=    10 aa      1.32986         1.47801         1.83886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26040942     iterations=    10 aa      1.62267        -1.00555        0.867754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45625832     iterations=    10 aa    -0.886532        -1.84244         1.70570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59552378     iterations=     7 aa     -1.98539        0.434320E-01    -2.24095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61456562     iterations=     9 aa     0.408061E-01    0.838899E-01    -1.83613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30557847     iterations=     7 aa    -0.464060         1.55054        -2.14009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92525321     iterations=    12 aa    -0.477298        -1.06534        -2.64388    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03305148     iterations=    12 aa     -1.14391        0.402730        -2.04591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26681660     iterations=     8 aa    -0.737193         2.43572        -1.55545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36833729     iterations=    17 aa     0.656460E-01    -2.08150         2.13446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78083880     iterations=    15 aa     0.234207         2.32008       -0.801621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36833729     iterations=     9 aa     -1.10855         1.41310        -1.60513    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03305148     iterations=     8 aa    -0.411788       -0.917031        0.646852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31401717     iterations=    12 aa     0.315140        -2.98741        0.691048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78083880     iterations=     8 aa      1.90084         1.90976        -1.35024    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03305148     iterations=    17 aa    -0.621033       -0.767482        0.173771    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19686173     iterations=    18 aa     0.240282        -2.19868         1.04704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78083880     iterations=     9 aa     -2.42150       -0.978326         1.27687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03305148     iterations=    12 aa     -1.33428         2.20517         1.34093    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19686173     iterations=    20 aa     0.784629        0.785359       -0.448960E-01
guidesymopt> BEST orientation guidesym value     -21.19686173     for aa     0.2402824784        -2.198677131         1.047038119     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3258339     RMS=    0.4190081697E-02
guidesymcheck> mean and sd:         0.4488046924        0.3798585910 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.8113350820        1.8113350820       -3.6919619318
      34        2.0498630052        2.0498630052       -2.7283654094
guidesymcheck> suggest replacing atom       34 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29561 E=     -120.0173182862 steps=   91 RMS= 0.76181E-02                               t=     1794.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29562 E=     -119.6942346750 steps=   90 RMS= 0.59385E-02                               t=     1794.1
guidesymcheck> mean and sd:         0.4318033187        0.3228865654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4147441478        1.5906569644       -3.4444933531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29563 E=    -119.750680006196     steps=   77 RMS= 0.71676E-02 Markov E=    -120.325833948788     t=     1794.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29564 E=    -120.498839147098     steps=  108 RMS= 0.67284E-02 Markov E=    -120.325833948788     t=     1794.2
guidesymopt> initial guidesym value for identity orientation=    -20.42874804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53748819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02115698     iterations=    18 aa    -0.464425       -0.886072        0.512784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83428534     iterations=    11 aa     0.334212       -0.820931        -1.19576    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02115698     iterations=    21 aa     -1.11686        0.911368E-01    -1.61593    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53748819     iterations=    10 aa    -0.850747E-01   -0.930907E-02     1.45487    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27897697     iterations=     8 aa     0.289364         1.11638        0.879069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83428534     iterations=    19 aa     -2.03519        -1.71493         1.11245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31137512     iterations=    11 aa     -1.46137       -0.120031        -1.17180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83428534     iterations=    16 aa     -2.34339       -0.826477        0.848677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83428534     iterations=     6 aa     -1.60424         1.68439       -0.266127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40683092     iterations=    15 aa     -1.45098        0.627109         2.24942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45402016     iterations=    15 aa     0.674203        -1.38900        0.746334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99561277     iterations=    18 aa     0.996022E-01   -0.689418        -1.55979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99561277     iterations=     6 aa     -2.05991        -2.02990        0.920276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99561277     iterations=     6 aa     0.848513         2.69105       -0.867405    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47218184     iterations=    20 aa     -1.08741       -0.902549         2.57557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37829914     iterations=    11 aa     -1.59995         1.58313         1.45553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26125599     iterations=     8 aa     -1.22516        0.356795       -0.542747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44474534     iterations=     8 aa     -1.65837       -0.446099        0.497844    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02115698     iterations=     8 aa      2.05912        -1.78740        -1.46725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23025448     iterations=    16 aa     -2.57988        0.834124         1.04680    
guidesymopt> BEST orientation guidesym value     -21.47218184     for aa     -1.087413894       -0.9025488017         2.575574494     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4988391     RMS=    0.6728386338E-02
guidesymcheck> mean and sd:         0.3784912804        0.3047688033 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4079285058        0.3439991071 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29565 E=    -120.225720332775     steps=   57 RMS= 0.54228E-02 Markov E=    -120.498839147098     t=     1794.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29566 E=    -119.487804104539     steps=  116 RMS= 0.75421E-02 Markov E=    -120.498839147098     t=     1794.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29567 E=    -120.509761778623     steps=   55 RMS= 0.71187E-02 Markov E=    -120.498839147098     t=     1794.3
guidesymopt> initial guidesym value for identity orientation=    -20.53413742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05792123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62059355     iterations=     9 aa      2.27940         2.14783        0.111767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.62064030     iterations=    13 aa      1.04973         1.08230        -2.78682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86523879     iterations=    13 aa      2.60275         1.84850        -1.28810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51442897     iterations=    16 aa      1.77976        -2.46931       -0.875392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05792123     iterations=    11 aa     -2.61037       -0.438451        0.623398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38890060     iterations=    10 aa     -1.74530         1.65958         2.07241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.25231486     iterations=    11 aa      1.18790        0.150975        -1.20389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18268064     iterations=    17 aa     -1.07163       -0.827596E-01    -1.30671    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.62064030     iterations=    12 aa     -1.03204        0.174973         1.07151    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62064030     iterations=    20 aa    -0.845622        -2.32574        -1.22986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18268064     iterations=    27 aa      1.99048        0.893764       -0.428962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25231486     iterations=    13 aa    -0.878985         1.23422         2.38679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86523879     iterations=     8 aa     -1.58417         1.71489       -0.257981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18268064     iterations=     9 aa    -0.577579         2.32581         1.10393    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.62064030     iterations=    12 aa     0.171847         1.13770        -1.74955    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.62064030     iterations=     9 aa      2.25452       -0.149271        0.776794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61026502     iterations=    10 aa      1.95412        0.358584         2.35499    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.62064030     iterations=    12 aa    -0.255537         1.01149        -1.03833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25231486     iterations=    16 aa     -1.48149        -1.38284       -0.676266E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25231486     iterations=    14 aa     0.420097        -2.20575         1.14325    
guidesymopt> BEST orientation guidesym value     -21.62064030     for aa     -1.032043225        0.1749728342         1.071505613     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5097618     RMS=    0.7118657264E-02
guidesymcheck> mean and sd:         0.3693100096        0.3054278389 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4045549373        0.3556974750 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29568 E=    -120.498589694527     steps=   59 RMS= 0.57208E-02 Markov E=    -120.509761778623     t=     1794.4
guidesymopt> initial guidesym value for identity orientation=    -20.47378686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73809802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08222345     iterations=    14 aa     -1.11386        0.103199        -1.60456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12421930     iterations=    10 aa    -0.514173E-01     1.23297         1.43475    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.58853616     iterations=    21 aa     -1.12478       -0.635870         2.27744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08222345     iterations=    11 aa    -0.461927         2.33199         1.06048    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.58853616     iterations=    14 aa      2.31075        0.645439         1.11532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55711021     iterations=    17 aa    -0.899467       -0.601684        0.237552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12421930     iterations=    14 aa    -0.643689        -1.97213        0.566479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12421930     iterations=    16 aa      1.20499        0.938784E-01    -1.28452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54480316     iterations=    18 aa    -0.205415       -0.316175        0.507211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12421930     iterations=    15 aa    -0.315803         1.26961         1.78043    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.58853616     iterations=    10 aa      1.81509        -1.16327        0.218162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53988201     iterations=     8 aa      1.39955         1.38967        -1.40539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86808787     iterations=     9 aa    -0.773234         2.28922       -0.690887    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.58853616     iterations=     6 aa     0.187764        -2.26375       -0.821723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54480316     iterations=    10 aa    -0.416231        0.324105        -2.75519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08222345     iterations=     9 aa     -1.02548       -0.201794        -1.08986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19920697     iterations=     9 aa    -0.284789        -1.76014         1.58275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54480316     iterations=    10 aa    -0.422357        0.694071E-01    -1.77834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29025061     iterations=     8 aa    -0.667440         1.39424       -0.643440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12421930     iterations=    23 aa      1.12102        -1.38098        -2.83301    
guidesymopt> BEST orientation guidesym value     -21.58853616     for aa      1.815088389        -1.163272826        0.2181621542     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4985897     RMS=    0.5720772262E-02
guidesymcheck> mean and sd:         0.4105956113        0.3661978885 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3773361543        0.3213661254 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29569 E=    -120.002180657896     steps=  224 RMS= 0.76439E-02 Markov E=    -120.498589694527     t=     1794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29570 E=    -120.023031204132     steps=   75 RMS= 0.74574E-02 Markov E=    -120.498589694527     t=     1794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29571 E=    -120.530338266144     steps=   81 RMS= 0.52542E-02 Markov E=    -120.498589694527     t=     1794.6
guidesymopt> initial guidesym value for identity orientation=    -20.32016955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39630057    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48642290     iterations=    25 aa     -1.14288       -0.347131         1.93061    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48642290     iterations=    12 aa    -0.612008        -2.33110        -1.13614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99674042     iterations=     7 aa     0.196205         2.27079        0.777293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69641378     iterations=     7 aa     0.908633        0.104525         1.31090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34431729     iterations=    11 aa     -2.54182         2.16512       -0.208725    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.48642290     iterations=     8 aa     0.232153         1.14157        -1.80206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31570611     iterations=     9 aa     0.401127        -1.81461        -2.01126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18694283     iterations=    16 aa     -1.43962         1.06249         2.81200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31570611     iterations=     8 aa    -0.756614        -1.93603         1.75716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09700854     iterations=     6 aa     -1.12496        0.596624       -0.761063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22697261     iterations=     9 aa    -0.451788        0.774527        0.543720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42347947     iterations=     8 aa    -0.215226       -0.365582        0.610068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73230039     iterations=    14 aa    -0.582403        -1.03876        -2.42960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39630057     iterations=     7 aa    -0.846056E-02    0.920092E-01    -2.09432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04059155     iterations=    13 aa     0.564482E-01     2.83506         1.35241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33718252     iterations=    24 aa      2.52929       -0.859516        -2.16778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34431729     iterations=     9 aa     0.114648E-01    0.244040       -0.725485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21179757     iterations=     8 aa     -1.59867       -0.249837        -2.49658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18694283     iterations=    18 aa     -2.21674        0.330710        -1.16867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99674042     iterations=    15 aa      1.84827         1.15314       -0.260941    
guidesymopt> BEST orientation guidesym value     -21.48642290     for aa     0.2321529410         1.141574360        -1.802059798     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5303383     RMS=    0.5254163896E-02
guidesymcheck> mean and sd:         0.3745406557        0.3076819468 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4054590236        0.3755608328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8082581423        2.4800772196       -3.4599364477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29572 E=    -119.241048557714     steps=   65 RMS= 0.79321E-02 Markov E=    -120.530338266144     t=     1794.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29573 E=    -120.186579052888     steps=   75 RMS= 0.65673E-02 Markov E=    -120.530338266144     t=     1794.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29574 E=    -120.728780520270     steps=   67 RMS= 0.68943E-02 Markov E=    -120.530338266144     t=     1794.8
guidesymopt> initial guidesym value for identity orientation=    -20.22624558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26370005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23815166     iterations=     9 aa      1.39574        -1.56173        0.808615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23833616     iterations=     9 aa    -0.615532       -0.462652E-01    -1.27845    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95725985     iterations=     7 aa      2.22421        0.307578       -0.741528    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95725985     iterations=     8 aa     -1.00227       -0.272926       -0.959436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91190502     iterations=    26 aa     -1.88243       -0.848398       -0.520161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64507586     iterations=    14 aa     -2.39450       -0.240149        0.876325    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27227025     iterations=    14 aa    -0.404770        0.937372       -0.700338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91190502     iterations=    13 aa     0.462815        -2.18932         1.12935    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27227025     iterations=    14 aa      1.24539         1.00916        -2.92362    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27227025     iterations=    11 aa     -1.01252        0.253023        0.976680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91190502     iterations=     9 aa      1.29013       -0.832847        -2.42719    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69332386     iterations=    10 aa    -0.784120       -0.713964        -2.94536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26370005     iterations=    12 aa     -1.54006         2.77954        0.751416E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23833616     iterations=    12 aa    -0.617477        0.582081        -2.86248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95725985     iterations=    24 aa     -1.14016        0.670962        -2.36207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91190502     iterations=    12 aa     0.992279        0.552121       -0.590363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34939246     iterations=     8 aa     -2.00093        0.416113         2.09991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95725985     iterations=    17 aa    -0.438573       -0.912071        0.606376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64507586     iterations=    18 aa     0.807222       -0.422297        0.504893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64507586     iterations=    22 aa     -2.31477        0.277732        0.667352    
guidesymopt> BEST orientation guidesym value     -21.27227025     for aa    -0.4047700110        0.9373717184       -0.7003379859     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7287805     RMS=    0.6894320782E-02
guidesymcheck> mean and sd:         0.4049711121        0.3484632843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8651811987        1.8651811987       -3.0964948183
guidesymcheck> mean and sd:         0.4133043987        0.3652140443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8052494398        2.5185039853       -3.5115445031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29575 E=    -119.390397584049     steps=   82 RMS= 0.72302E-02 Markov E=    -120.728780520270     t=     1794.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29576 E=    -120.728462120875     steps=   60 RMS= 0.67682E-02 Markov E=    -120.728780520270     t=     1794.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29577 E=    -120.610791725814     steps=  143 RMS= 0.70762E-02 Markov E=    -120.728462120875     t=     1795.0
guidesymopt> initial guidesym value for identity orientation=    -20.29698975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90919728    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23623453     iterations=    12 aa      1.56193         2.51766         1.63591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44214047     iterations=     8 aa    -0.178403        -1.42633       -0.566877E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46912341     iterations=    18 aa     0.769167         2.87329        0.406861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27783746     iterations=    14 aa      1.63579       -0.652897        0.667069E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90919728     iterations=    11 aa     -1.08401        0.178142        -1.65248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07331758     iterations=    12 aa     -1.83911       -0.965994       -0.447993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84630042     iterations=    25 aa     0.344119       -0.536554       -0.323024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42828360     iterations=    10 aa    -0.548625E-01    0.995359E-01    -1.05370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84630042     iterations=    14 aa    -0.404248       -0.722033        -2.38979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84630042     iterations=     8 aa     0.751867        0.472535         2.66248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44214047     iterations=     9 aa     -2.15700        0.491917        -2.50685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07331758     iterations=    11 aa      1.11404        0.298631        -1.04298    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23623453     iterations=    12 aa     -1.19518       -0.645588         2.29703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14208853     iterations=    18 aa    -0.575486         1.67364        -2.44256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27783746     iterations=    11 aa     0.889271         2.31724         2.04657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44214047     iterations=    22 aa     -1.05674         1.48265         1.03695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07331758     iterations=    13 aa     -2.02175         1.74600        -1.62747    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23623453     iterations=     9 aa      2.23678         1.10861         1.35471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42828360     iterations=    13 aa    -0.989379E-01   -0.120673         2.84357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14208853     iterations=    10 aa      1.22664        -1.93574        -1.57615    
guidesymopt> BEST orientation guidesym value     -21.23623453     for aa      1.561926048         2.517657517         1.635914053     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6107917     RMS=    0.7076212627E-02
guidesymcheck> mean and sd:         0.4176249257        0.3559832829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0346862617        2.0346862617       -3.4345099408
guidesymcheck> mean and sd:         0.4247291459        0.3696630722 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.5929532838        2.0800948190       -3.9093357812
       6        2.0346862617        2.5694468803       -3.1851548116
guidesymcheck> suggest replacing atom        6 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29578 E=     -119.7748648371 steps=   54 RMS= 0.62162E-02                               t=     1795.1
guidesymcheck> suggest replacing atom       49 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29579 E=     -119.3481491378 steps=   58 RMS= 0.76456E-02                               t=     1795.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29580 E=    -120.077594356501     steps=  144 RMS= 0.76069E-02 Markov E=    -120.610791725814     t=     1795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29581 E=    -119.237052074252     steps=  109 RMS= 0.76318E-02 Markov E=    -120.610791725814     t=     1795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29582 E=    -118.943713948678     steps=  111 RMS= 0.62051E-02 Markov E=    -120.610791725814     t=     1795.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29583 E=    -120.498706510619     steps=   89 RMS= 0.55013E-02 Markov E=    -120.610791725814     t=     1795.4
guidesymopt> initial guidesym value for identity orientation=    -20.54931589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64595554    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64595554     iterations=    17 aa    -0.330334E-01    0.718784E-01   -0.865532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53161810     iterations=    11 aa    -0.241748        -1.42509       -0.871870E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92333530     iterations=    23 aa    -0.452192E-01    -1.01015        -1.95403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05215462     iterations=    14 aa    -0.991605         2.29899         1.21432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45776128     iterations=     8 aa    -0.358413        0.350711         2.50932    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38131882     iterations=     8 aa    -0.922130         1.11250       -0.759404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64595554     iterations=     9 aa    -0.857255E-01   -0.580068E-01     2.60217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96834032     iterations=    19 aa     0.841333         2.66622       -0.842365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.55492294     iterations=    14 aa     0.263459         1.17168        -1.80496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45776128     iterations=     6 aa     0.496837       -0.104140        -2.55929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92333530     iterations=    15 aa    -0.436540        -1.08240        -2.55661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96834032     iterations=     8 aa     0.607084        0.741500         2.96735    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96834032     iterations=    16 aa    -0.433392         2.58358       -0.564660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92333530     iterations=    20 aa     0.858790       -0.126140        0.786876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.34214735     iterations=    15 aa      1.28563       -0.294154        -1.84291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05215462     iterations=    12 aa    -0.247167       -0.978890        0.958868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46542327     iterations=     9 aa    -0.876591         1.70851        -1.45397    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.55492294     iterations=     8 aa     0.261517         1.17149        -1.80227    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.55492294     iterations=    12 aa      2.30333        0.460802         1.09896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96834032     iterations=    10 aa      1.81037         2.36424       -0.961412    
guidesymopt> BEST orientation guidesym value     -21.55492294     for aa      2.303330651        0.4608016221         1.098960771     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4987065     RMS=    0.5501335024E-02
guidesymcheck> mean and sd:         0.4082028202        0.3635217025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7347380933        1.7347380933       -3.4361616520
guidesymcheck> mean and sd:         0.3841918795        0.3181277702 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29584 E=    -120.498851719836     steps=   57 RMS= 0.61157E-02 Markov E=    -120.498706510619     t=     1795.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29585 E=    -119.561703569112     steps=   80 RMS= 0.69568E-02 Markov E=    -120.498851719836     t=     1795.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29586 E=    -120.218665284329     steps=  120 RMS= 0.70562E-02 Markov E=    -120.498851719836     t=     1795.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29587 E=    -119.886567846394     steps=  184 RMS= 0.79363E-02 Markov E=    -120.498851719836     t=     1795.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29588 E=    -119.284297283893     steps=  175 RMS= 0.63760E-02 Markov E=    -120.498851719836     t=     1795.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29589 E=    -119.836947116888     steps=  112 RMS= 0.69132E-02 Markov E=    -120.498851719836     t=     1795.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29590 E=    -119.449840644044     steps=  128 RMS= 0.71799E-02 Markov E=    -120.498851719836     t=     1795.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29591 E=    -119.642936757016     steps=  106 RMS= 0.78777E-02 Markov E=    -120.498851719836     t=     1796.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29592 E=    -119.495401625046     steps=   86 RMS= 0.66492E-02 Markov E=    -120.498851719836     t=     1796.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29593 E=    -119.192090329695     steps=  109 RMS= 0.59785E-02 Markov E=    -120.498851719836     t=     1796.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29594 E=    -119.364799701709     steps=   76 RMS= 0.63862E-02 Markov E=    -120.498851719836     t=     1796.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29595 E=    -120.044964017359     steps=   83 RMS= 0.52855E-02 Markov E=    -120.498851719836     t=     1796.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29596 E=    -119.462645959928     steps=   95 RMS= 0.61392E-02 Markov E=    -120.498851719836     t=     1796.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29597 E=    -119.612979877276     steps=  124 RMS= 0.72621E-02 Markov E=    -120.498851719836     t=     1796.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29598 E=    -118.275323225065     steps=  101 RMS= 0.79016E-02 Markov E=    -120.498851719836     t=     1796.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29599 E=    -119.707625000445     steps=   64 RMS= 0.64205E-02 Markov E=    -120.498851719836     t=     1796.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29600 E=    -119.922883590241     steps=   61 RMS= 0.71556E-02 Markov E=    -120.498851719836     t=     1796.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29601 E=    -120.137353255208     steps=   86 RMS= 0.75328E-02 Markov E=    -120.498851719836     t=     1796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29602 E=    -118.866873503759     steps=  137 RMS= 0.67853E-02 Markov E=    -120.498851719836     t=     1796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29603 E=    -120.509690906924     steps=   55 RMS= 0.77226E-02 Markov E=    -120.498851719836     t=     1796.6
guidesymopt> initial guidesym value for identity orientation=    -20.61618904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09411559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32774870     iterations=     4 aa    -0.998134        0.953342        -1.38591    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.62901373     iterations=    16 aa    -0.122240         1.07304        -1.26135    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.62901373     iterations=    19 aa    -0.501219        0.882174       -0.530397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29351509     iterations=     8 aa     0.115634       -0.779642        0.365992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52658043     iterations=    13 aa      1.83529        0.609922         2.26896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89571553     iterations=    16 aa    -0.413677        -1.08781        -2.52051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51556354     iterations=    11 aa      1.40958        0.453109        0.633676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09411559     iterations=     9 aa    -0.385039       -0.769739        -2.63667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48756142     iterations=    23 aa      1.05680         1.35737       -0.928791    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62901373     iterations=     7 aa    -0.971825        0.341688        0.777721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.31732783     iterations=    14 aa     -2.11713       -0.304641       -0.834033    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.62901373     iterations=    10 aa      2.27546        0.932081         1.22975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89571553     iterations=    11 aa     0.850774        0.702562         2.31753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09411559     iterations=    12 aa    -0.419962E-01   -0.724846        -1.87157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51556354     iterations=    16 aa     0.697041         1.68308         1.95648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12329818     iterations=    13 aa     0.194128        -1.12050         1.68405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.31732783     iterations=    12 aa      1.44711        -2.03957         1.52000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38445245     iterations=    14 aa      2.10404        0.480317        -1.27626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43415238     iterations=     8 aa      1.93318       -0.230829        -1.31954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.31732783     iterations=    11 aa     -1.77716        -1.02406       -0.375405    
guidesymopt> BEST orientation guidesym value     -21.62901373     for aa    -0.5012193471        0.8821743406       -0.5303965768     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5096909     RMS=    0.7722591596E-02
guidesymcheck> mean and sd:         0.3726988796        0.3092205728 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4058586279        0.3539761379 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29604 E=    -120.194234783154     steps=   67 RMS= 0.59105E-02 Markov E=    -120.509690906924     t=     1796.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29605 E=    -120.460300066559     steps=   68 RMS= 0.66810E-02 Markov E=    -120.509690906924     t=     1796.7
guidesymopt> initial guidesym value for identity orientation=    -20.67975190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69420695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24965887     iterations=    14 aa     -1.95856       -0.781039       -0.652145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72122990     iterations=    26 aa      1.14603       -0.929427         1.07132    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24965887     iterations=    12 aa     0.311579         1.07891        0.681286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21273937     iterations=     8 aa      1.56724        -1.43396         2.42297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20131587     iterations=    13 aa      2.20209        0.526473       -0.677457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24453294     iterations=     7 aa     0.832942         1.23725         1.90203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48294472     iterations=     7 aa     -1.18866         1.09121        -1.40584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48294472     iterations=     6 aa      1.39249         1.07368        0.774936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92650563     iterations=    12 aa     0.673944       -0.106733        0.999496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68648900     iterations=     7 aa      2.33727        0.986297       -0.333929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43022525     iterations=     9 aa     0.449698        0.160141        -2.87370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72122990     iterations=     9 aa    -0.248131        -1.40150       -0.690596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72122990     iterations=    25 aa      2.28440        0.656253        -1.97673    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24965887     iterations=    14 aa      1.10353        0.357782        -1.06367    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24965887     iterations=    14 aa     -2.29929        0.597280        -1.33488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95424454     iterations=    21 aa     0.833117         2.56920        -1.22036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95424454     iterations=    16 aa     0.912233        0.463350E-01     1.07863    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.78075570     iterations=     9 aa      1.00718        -1.91815       -0.388105    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.78075570     iterations=    15 aa    -0.876628        0.499872        0.430148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24965887     iterations=     9 aa     -2.14293       -0.361493       -0.898914    
guidesymopt> BEST orientation guidesym value     -21.78075570     for aa    -0.8766278757        0.4998721724        0.4301481728     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4603001     RMS=    0.6681035489E-02
guidesymcheck> mean and sd:         0.3349509896        0.2608990735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3767132468        0.3473974223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6818819292        2.2175229861       -3.4501125582
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29606 E=    -119.166676431801     steps=  160 RMS= 0.69054E-02 Markov E=    -120.460300066559     t=     1796.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29607 E=    -118.896180979080     steps=   69 RMS= 0.68927E-02 Markov E=    -120.460300066559     t=     1796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29608 E=    -119.910052115246     steps=  116 RMS= 0.66367E-02 Markov E=    -120.460300066559     t=     1796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29609 E=    -119.520701561345     steps=   84 RMS= 0.71785E-02 Markov E=    -120.460300066559     t=     1797.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29610 E=    -120.085276109313     steps=  129 RMS= 0.74016E-02 Markov E=    -120.460300066559     t=     1797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29611 E=    -120.020417578966     steps=   83 RMS= 0.49204E-02 Markov E=    -120.460300066559     t=     1797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29612 E=    -120.332894100099     steps=  130 RMS= 0.71719E-02 Markov E=    -120.460300066559     t=     1797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29613 E=    -119.700012801851     steps=  106 RMS= 0.63844E-02 Markov E=    -120.460300066559     t=     1797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29614 E=    -119.155515704496     steps=   83 RMS= 0.77414E-02 Markov E=    -120.460300066559     t=     1797.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29615 E=    -120.709234899592     steps=  133 RMS= 0.51249E-02 Markov E=    -120.460300066559     t=     1797.3
guidesymopt> initial guidesym value for identity orientation=    -20.49400948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50169035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60544270     iterations=    11 aa     0.399089       -0.723037         2.45806    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21118449     iterations=    11 aa     -1.84889       -0.957777       -0.455595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88536139     iterations=    12 aa      2.38346       -0.919187        -1.17063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58752955     iterations=    14 aa     -2.03824        0.517326         1.45346    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21118449     iterations=    13 aa     0.386801        -2.20949         1.06380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58752955     iterations=    10 aa      1.89696         1.15054        -1.65461    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41386008     iterations=    10 aa      2.24076        0.842254         1.21557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21118449     iterations=     9 aa      1.19596        -2.11545         1.39386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24570833     iterations=     7 aa      1.33421       -0.483957         2.10926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38009766     iterations=     9 aa    -0.671764        0.123695       -0.604578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21118449     iterations=    13 aa     0.628128        -2.20496         1.17169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41388637     iterations=    13 aa     -1.71210        0.572435       -0.235840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88536139     iterations=     9 aa    -0.837762       -0.417753       -0.664627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57124109     iterations=     7 aa    -0.790320         1.36765        -2.59599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21118449     iterations=    10 aa    -0.994345        -1.80643        0.273944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00790077     iterations=    14 aa    -0.234213         2.37594       -0.637154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88536139     iterations=     9 aa      2.41260       -0.615717        -1.07900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58752955     iterations=     7 aa     -1.96834        0.634048         1.37875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76173887     iterations=     8 aa      1.04877         1.01221         2.54979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21118449     iterations=    13 aa     -1.24683         1.06987         2.70733    
guidesymopt> BEST orientation guidesym value     -21.41386008     for aa      2.240758814        0.8422536139         1.215566436     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7092349     RMS=    0.5124935685E-02
guidesymcheck> mean and sd:         0.4208668025        0.3704415328 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.1020842133        2.1020842133       -3.6002523085
guidesymcheck> mean and sd:         0.3778048057        0.2805458031 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29616 E=    -120.188413967433     steps=   87 RMS= 0.79552E-02 Markov E=    -120.709234899592     t=     1797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29617 E=    -120.739317809631     steps=  140 RMS= 0.71738E-02 Markov E=    -120.709234899592     t=     1797.5
guidesymopt> initial guidesym value for identity orientation=    -20.37257204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14168918    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14168918     iterations=    10 aa     0.279955        -2.27696        0.991989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34927990     iterations=    12 aa     0.306708         2.22447        0.327110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34220786     iterations=    16 aa      1.51760        0.469817        0.529509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23189717     iterations=     7 aa    -0.236396       -0.166023       -0.814327E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14168918     iterations=    24 aa     -1.45509        -1.53392       -0.963981E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14168918     iterations=    14 aa     -2.27452         1.00264        -1.32406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33470118     iterations=    14 aa      1.20790        -1.64029         1.12079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98614013     iterations=    15 aa      1.36506       -0.525878         1.06931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31671781     iterations=    14 aa    -0.619757        -1.90449       -0.132649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00344953     iterations=    13 aa    -0.406768         2.26894       -0.592174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82863122     iterations=    21 aa      2.27226        -1.30924        -1.28939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00344953     iterations=    11 aa      1.01151       -0.781849E-02     1.53319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09581165     iterations=     7 aa     0.397470       -0.374787        -2.29519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07785528     iterations=    10 aa    -0.741052       -0.422896        -2.13550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82863122     iterations=     8 aa    -0.653579E-02     2.33932        0.825268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12491193     iterations=    12 aa     0.706228        -2.10488       -0.523204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33470118     iterations=     6 aa    -0.563582         1.22876         1.08429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09581165     iterations=     9 aa     0.122485        0.480583         1.78316    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14168918     iterations=    21 aa     0.462693        0.932308        0.528025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33470118     iterations=    11 aa     -2.45397        0.402551        -1.83675    
guidesymopt> BEST orientation guidesym value     -21.14168918     for aa     0.4626929572        0.9323077355        0.5280246947     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7393178     RMS=    0.7173807749E-02
guidesymcheck> mean and sd:         0.3817590497        0.2866173880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3671117536        1.3671117536       -3.6444476171
guidesymcheck> mean and sd:         0.3700802195        0.2733876129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4332113128        1.8279936862       -3.5645486755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29618 E=    -120.398550498014     steps=   97 RMS= 0.66044E-02 Markov E=    -120.739317809631     t=     1797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29619 E=    -119.609275063072     steps=   93 RMS= 0.61338E-02 Markov E=    -120.739317809631     t=     1797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29620 E=    -119.840922598524     steps=   79 RMS= 0.79290E-02 Markov E=    -120.739317809631     t=     1797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29621 E=    -120.667316461114     steps=   99 RMS= 0.71973E-02 Markov E=    -120.739317809631     t=     1797.8
guidesymopt> initial guidesym value for identity orientation=    -20.55560257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64136722    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93929113     iterations=    12 aa     0.396246        -2.20881       -0.669618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09425540     iterations=     5 aa     -2.31470         1.26464        0.781736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14009964     iterations=    13 aa     -1.11394        0.400265         1.95404    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64136722     iterations=    10 aa     0.663273E-01    0.100219E-01    -2.35101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44451391     iterations=     9 aa     -1.05499        -2.59962        0.555612E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93929113     iterations=    12 aa      1.31719         2.81818         1.54962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09792266     iterations=     7 aa     0.476788        -1.50835        0.596613    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82163704     iterations=     9 aa     -2.41747         1.68745         1.46503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27629550     iterations=    16 aa    -0.650473       -0.563280         2.74151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44451391     iterations=     8 aa     -2.59610        -1.19072       -0.290423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04850196     iterations=     7 aa     0.368607        -1.24645        0.125183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04988740     iterations=    11 aa      1.38133         2.27722        0.811479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09792266     iterations=    14 aa     -1.77494        0.809377         1.79306    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99838600     iterations=    17 aa     -2.30286        0.819193        -1.24235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90568782     iterations=     8 aa     0.614919E-01    -1.85322       -0.844536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82163704     iterations=    15 aa      1.61184         1.50944       -0.455690E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41015734     iterations=    11 aa     0.878653        0.380082         1.74430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21325928     iterations=    19 aa      1.73240        0.398731E-01    -2.21618    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15752570     iterations=    16 aa     0.989863       -0.991321E-01     1.36275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21325928     iterations=    18 aa     -1.57956        -1.17315        -1.02369    
guidesymopt> BEST orientation guidesym value     -21.15752570     for aa     0.9898630913       -0.9913209075E-01     1.362752891     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6673165     RMS=    0.7197333397E-02
guidesymcheck> mean and sd:         0.3851343724        0.3493332954 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4688760713        1.4688760713       -3.5754413150
guidesymcheck> mean and sd:         0.3687546568        0.3124999180 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29622 E=    -120.010058207968     steps=  101 RMS= 0.76605E-02 Markov E=    -120.667316461114     t=     1797.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29623 E=    -120.637961755648     steps=   79 RMS= 0.58310E-02 Markov E=    -120.667316461114     t=     1797.9
guidesymopt> initial guidesym value for identity orientation=    -20.41870699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42758606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26981838     iterations=    11 aa     -1.22779        -1.32168         1.34381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04082885     iterations=     7 aa      1.53067       -0.309029E-01    -1.83476    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14195401     iterations=    12 aa     -1.18806         1.90200       -0.206173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26981838     iterations=    12 aa    -0.969678         1.54298        -1.40033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66162621     iterations=     7 aa     -1.04739       -0.283935E-01    -1.45666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26981838     iterations=     9 aa     -1.32067        -1.16877         1.20481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26981838     iterations=     7 aa     -1.52522        0.595122       -0.459384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89156454     iterations=    13 aa     0.519282        -2.11528       -0.663903    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14195401     iterations=    19 aa      1.06215        0.592440         2.42418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42758606     iterations=    14 aa    -0.462159E-02    0.195007E-01   -0.863842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42758606     iterations=     8 aa    -0.940691E-02    0.170904E-01   -0.322931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14802166     iterations=     9 aa     -2.14176       -0.500843        -1.49219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66162621     iterations=    19 aa    -0.871830         2.32450         1.13978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98503295     iterations=    10 aa    -0.581844E-01     1.48100         2.28435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66162621     iterations=    10 aa      2.36886       -0.830279        -1.17939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92978098     iterations=    14 aa      1.15046       -0.276819        -1.93107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17957901     iterations=     8 aa     0.529322        -1.44618        0.624115    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14195401     iterations=     8 aa      1.02680        0.644804E-01     1.63416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17957901     iterations=     9 aa     -2.04047        0.515845         1.93307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92978098     iterations=     9 aa    -0.622260        -2.11305        0.517094    
guidesymopt> BEST orientation guidesym value     -21.14195401     for aa      1.026799734        0.6448044933E-01     1.634155081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6379618     RMS=    0.5831047396E-02
guidesymcheck> mean and sd:         0.4005037572        0.3447180297 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3986101617        0.3305262198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29624 E=    -120.008545895499     steps=  106 RMS= 0.69738E-02 Markov E=    -120.637961755648     t=     1798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29625 E=    -119.874366638796     steps=   97 RMS= 0.49200E-02 Markov E=    -120.637961755648     t=     1798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29626 E=    -120.195627852652     steps=   81 RMS= 0.74282E-02 Markov E=    -120.637961755648     t=     1798.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29627 E=    -120.665134857020     steps=   52 RMS= 0.73789E-02 Markov E=    -120.637961755648     t=     1798.1
guidesymopt> initial guidesym value for identity orientation=    -20.46216289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97665379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09859782     iterations=    12 aa     -1.40663       -0.119331       -0.348401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97909030     iterations=    10 aa      1.03609        0.392337        0.765274E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10543938     iterations=     8 aa     -2.23634         1.40347        0.743500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77497214     iterations=     8 aa     -1.15124       -0.248800         1.73890    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03758274     iterations=     9 aa     0.713077       -0.565062        0.266171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63743728     iterations=    11 aa     0.605277E-01     2.30916        0.798852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10543938     iterations=     9 aa     0.235922       -0.641650        0.523593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97909030     iterations=    10 aa     0.774059        0.855576        0.920855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63743728     iterations=    11 aa    -0.199152       -0.982869         1.02741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00068920     iterations=     6 aa     0.591834        -1.42858       -0.633491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28021978     iterations=    15 aa    -0.943765E-01     2.10638        0.688072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77497214     iterations=    14 aa    -0.589658        0.835597       -0.372229    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03758274     iterations=     9 aa     0.518402       -0.748129       -0.282199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77497214     iterations=    10 aa    -0.453777        -2.32490        -1.11790    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03758274     iterations=    11 aa     0.562615       -0.712739       -0.166382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11922599     iterations=    20 aa     -1.32915        0.873840         1.92816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02538276     iterations=     8 aa     -1.84298       -0.255478       -0.632129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35082250     iterations=    12 aa     0.202333        0.493459         1.48543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77497214     iterations=     8 aa      2.27046        0.911540E-01    0.900841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92680919     iterations=    10 aa      1.44058        0.177988       -0.284021    
guidesymopt> BEST orientation guidesym value     -21.03758274     for aa     0.7130774688       -0.5650620571        0.2661712343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6651349     RMS=    0.7378945187E-02
guidesymcheck> mean and sd:         0.4125673183        0.3400493378 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4134296613        0.3318090070 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29628 E=    -120.440242124301     steps=   55 RMS= 0.48211E-02 Markov E=    -120.665134857020     t=     1798.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29629 E=    -120.636478659608     steps=   56 RMS= 0.76570E-02 Markov E=    -120.665134857020     t=     1798.2
guidesymopt> initial guidesym value for identity orientation=    -20.45973429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46663105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27476909     iterations=     8 aa    -0.336944        -2.17435         2.08827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12438835     iterations=     8 aa     0.129214       -0.657844        0.232179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96504870     iterations=     8 aa     -1.67428       -0.244415E-01   -0.423050    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64962550     iterations=    14 aa    -0.516804       -0.799657        0.314826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46663105     iterations=    21 aa      2.76594         1.47300        0.230811E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27476909     iterations=    11 aa      1.46330       -0.455272       -0.361201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98661280     iterations=    14 aa      1.59988         1.29260         2.14430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38296664     iterations=    14 aa      1.66864         2.74477        0.361560    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64962550     iterations=     8 aa      2.28539        0.298594       -0.758552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07474165     iterations=    10 aa     -1.88375         2.10029       -0.234691    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15102358     iterations=    15 aa     -2.42270       -0.384159        0.993151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01967492     iterations=     9 aa    -0.482728         2.75447        -1.71931    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15102358     iterations=    12 aa    -0.255904        -1.03386        -1.82723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27476909     iterations=     8 aa    -0.997884         1.51499        -1.36671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88060173     iterations=    10 aa     0.995544         1.15549        -2.62481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18686977     iterations=    17 aa    -0.956798        -1.84178       -0.280920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92391100     iterations=    16 aa    -0.209225         1.10427         1.67455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11726186     iterations=     6 aa      1.74845        0.138439       -0.302726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92391100     iterations=     7 aa     0.653850        -2.30948         1.08669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20752774     iterations=     8 aa     0.601471        0.898183        -1.92233    
guidesymopt> BEST orientation guidesym value     -21.15102358     for aa     -2.422704875       -0.3841585775        0.9931512954     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6364787     RMS=    0.7657025980E-02
guidesymcheck> mean and sd:         0.3990233318        0.3313093477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4008449038        0.3423004199 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29630 E=    -120.359384802177     steps=   60 RMS= 0.63064E-02 Markov E=    -120.636478659608     t=     1798.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29631 E=    -118.731989576236     steps=   71 RMS= 0.70444E-02 Markov E=    -120.636478659608     t=     1798.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29632 E=    -119.563767979015     steps=  103 RMS= 0.75827E-02 Markov E=    -120.636478659608     t=     1798.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29633 E=    -119.862019201657     steps=  161 RMS= 0.65101E-02 Markov E=    -120.636478659608     t=     1798.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29634 E=    -120.781645044147     steps=   91 RMS= 0.62585E-02 Markov E=    -120.636478659608     t=     1798.5
guidesymopt> initial guidesym value for identity orientation=    -20.18999781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67227482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14751456     iterations=    10 aa     -1.85228         1.08964       -0.931603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62822699     iterations=    13 aa     -1.29029       -0.337773         1.82991    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67227482     iterations=    19 aa     0.909989        0.360193       -0.805677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62822699     iterations=    10 aa      1.56617        -1.27456        0.134353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54575718     iterations=    11 aa    -0.602626         2.15084       -0.470516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95532863     iterations=     9 aa     -1.03726        -1.65254         2.21790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54575718     iterations=     8 aa     0.252696       -0.943657       -0.801198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08703581     iterations=     7 aa      1.68713         2.36294       -0.456761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19461205     iterations=    21 aa     -1.78030        0.572646         1.87044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14751456     iterations=     7 aa     -1.37539        -1.59892        0.793089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92300887     iterations=     9 aa      1.42675        -1.65538       -0.968243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28137506     iterations=     9 aa    -0.236862         3.11768        0.431014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29535610     iterations=     9 aa      1.27601         1.64304        0.302652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29535610     iterations=     9 aa    -0.444169        -1.02502        0.894936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19461205     iterations=    23 aa     0.528331         1.44801       -0.611880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92300887     iterations=    15 aa    -0.961284        0.642255       -0.942459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09421181     iterations=    13 aa      2.09222        0.390823         2.20976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54575718     iterations=    14 aa      1.75751         2.01561        -1.35550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35500637     iterations=    14 aa    -0.898518         2.25635         1.04846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62822699     iterations=    10 aa    -0.999559        0.546600        0.514077    
guidesymopt> BEST orientation guidesym value     -20.67227482     for aa     -2.329444398         1.052263994        -1.242107037     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7816450     RMS=    0.6258510650E-02
guidesymcheck> mean and sd:         0.4525856069        0.2955229942 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4207744515        0.2440584864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.2044657856        1.5824354550       -3.7462334947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29635 E=    -119.445750958611     steps=   96 RMS= 0.78753E-02 Markov E=    -120.781645044147     t=     1798.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29636 E=    -118.761387832753     steps=  129 RMS= 0.65584E-02 Markov E=    -120.781645044147     t=     1798.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29637 E=    -120.766620885052     steps=   56 RMS= 0.61824E-02 Markov E=    -120.781645044147     t=     1798.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29638 E=    -119.714424173878     steps=   64 RMS= 0.76047E-02 Markov E=    -120.781645044147     t=     1798.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29639 E=    -119.653148155754     steps=   99 RMS= 0.77535E-02 Markov E=    -120.781645044147     t=     1798.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29640 E=    -120.482150469256     steps=  108 RMS= 0.75113E-02 Markov E=    -120.781645044147     t=     1798.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29641 E=    -120.781112347685     steps=   48 RMS= 0.75242E-02 Markov E=    -120.781645044147     t=     1798.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29642 E=    -119.697005500246     steps=   98 RMS= 0.71830E-02 Markov E=    -120.781112347685     t=     1799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29643 E=    -119.074536856005     steps=  110 RMS= 0.62567E-02 Markov E=    -120.781112347685     t=     1799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29644 E=    -120.123874121899     steps=  106 RMS= 0.63945E-02 Markov E=    -120.781112347685     t=     1799.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29645 E=    -120.376066009076     steps=   78 RMS= 0.71216E-02 Markov E=    -120.781112347685     t=     1799.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29646 E=    -118.966506916759     steps=   86 RMS= 0.70660E-02 Markov E=    -120.781112347685     t=     1799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29647 E=    -117.973387066279     steps=  136 RMS= 0.64556E-02 Markov E=    -120.781112347685     t=     1799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29648 E=    -119.916186699442     steps=   69 RMS= 0.52889E-02 Markov E=    -120.781112347685     t=     1799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29649 E=    -119.852475964582     steps=  120 RMS= 0.70490E-02 Markov E=    -120.781112347685     t=     1799.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29650 E=    -120.285420049313     steps=  161 RMS= 0.68544E-02 Markov E=    -120.781112347685     t=     1799.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29651 E=    -119.598249586187     steps=  121 RMS= 0.63568E-02 Markov E=    -120.781112347685     t=     1799.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29652 E=    -119.335099491126     steps=   80 RMS= 0.63010E-02 Markov E=    -120.781112347685     t=     1799.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29653 E=    -120.142718470791     steps=  108 RMS= 0.57993E-02 Markov E=    -120.781112347685     t=     1799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29654 E=    -120.781659679778     steps=   68 RMS= 0.59074E-02 Markov E=    -120.781112347685     t=     1799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29655 E=    -119.346620911170     steps=   78 RMS= 0.62640E-02 Markov E=    -120.781659679778     t=     1799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29656 E=    -120.781822380230     steps=   74 RMS= 0.60980E-02 Markov E=    -120.781659679778     t=     1799.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29657 E=    -120.383110099939     steps=   79 RMS= 0.65625E-02 Markov E=    -120.781822380230     t=     1799.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29658 E=    -119.794739822280     steps=   95 RMS= 0.66638E-02 Markov E=    -120.781822380230     t=     1799.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29659 E=    -119.388516625772     steps=   83 RMS= 0.73510E-02 Markov E=    -120.781822380230     t=     1799.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29660 E=    -119.508979123099     steps=   88 RMS= 0.59124E-02 Markov E=    -120.781822380230     t=     1800.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29661 E=    -119.799889632563     steps=  117 RMS= 0.75648E-02 Markov E=    -120.781822380230     t=     1800.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29662 E=    -119.543149582296     steps=   87 RMS= 0.53644E-02 Markov E=    -120.781822380230     t=     1800.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29663 E=    -120.293298278830     steps=  111 RMS= 0.63206E-02 Markov E=    -120.781822380230     t=     1800.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29664 E=    -120.239463396394     steps=  158 RMS= 0.75998E-02 Markov E=    -120.781822380230     t=     1800.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29665 E=    -120.782690364967     steps=   77 RMS= 0.40506E-02 Markov E=    -120.781822380230     t=     1800.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29666 E=    -119.930266712128     steps=   67 RMS= 0.58744E-02 Markov E=    -120.782690364967     t=     1800.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29667 E=    -119.626629567929     steps=   92 RMS= 0.72887E-02 Markov E=    -120.782690364967     t=     1800.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29668 E=    -120.247680472083     steps=  108 RMS= 0.63350E-02 Markov E=    -120.782690364967     t=     1800.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29669 E=    -120.237946760092     steps=  146 RMS= 0.58873E-02 Markov E=    -120.782690364967     t=     1800.6
guidesymopt> initial guidesym value for identity orientation=    -19.55484481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29771652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75885050     iterations=     8 aa      2.01832        -2.09437       -0.191959    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29771652     iterations=    12 aa      2.18632        0.661482       -0.650709    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61625132     iterations=    15 aa     0.693271        0.655503       -0.697226E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29771652     iterations=     9 aa    -0.309630       -0.905033        0.648023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58221400     iterations=     9 aa     0.673282        -1.86550       -0.157530E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21660096     iterations=    17 aa     0.905086        -1.16124         2.31430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92105015     iterations=    14 aa      1.58996        0.894391        0.741939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14743173     iterations=     9 aa     -1.23605         2.05342       -0.271469E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89503698     iterations=    10 aa     0.255710         1.64065       -0.734170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77634814     iterations=     8 aa      1.35849        0.483885        0.579007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88936745     iterations=     8 aa     0.296623         1.78007       -0.156668    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61625132     iterations=    21 aa     -1.47397        -1.61703        0.412291E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61625132     iterations=    12 aa      2.11727        -1.88071         1.46158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78071674     iterations=     9 aa      1.26767         2.22283         1.10027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29771652     iterations=     8 aa     -1.89316         1.94086         1.36474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21660096     iterations=    24 aa      1.07780         1.72802        0.145897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29771652     iterations=    18 aa      1.96086         1.07726       -0.429319    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61625132     iterations=    11 aa     -2.34485        0.865467        -1.17823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86037957     iterations=     9 aa      2.16087        0.106938        0.453792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76698246     iterations=     8 aa     -2.79503        -1.40743        0.208534    
guidesymopt> BEST orientation guidesym value     -20.61625132     for aa     0.6932710852        0.6555033396       -0.6972261063E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2379468     RMS=    0.5887312899E-02
guidesymcheck> mean and sd:         0.3889181647        0.2399482467 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.1177350524        1.1177350524       -3.6063400421
guidesymcheck> mean and sd:         0.4355823379        0.3517372616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.2957527212        3.3399201768       -3.2655666430
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29670 E=    -120.277815322795     steps=   67 RMS= 0.66103E-02 Markov E=    -120.237946760092     t=     1800.6
guidesymopt> initial guidesym value for identity orientation=    -19.69250215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45402158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41261525     iterations=    19 aa    -0.637458         2.11053       -0.424381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99974611     iterations=     8 aa     0.323145        -1.48289       -0.175951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98042567     iterations=     9 aa     0.592497       -0.274018        -1.70547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41261525     iterations=    21 aa     0.382999       -0.901487       -0.489572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10394924     iterations=     9 aa      1.57434       -0.941940       -0.754130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11914109     iterations=     6 aa     -1.71678       -0.809494       -0.775040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87389575     iterations=    10 aa      1.93926        -1.51993       -0.499520    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69593756     iterations=    10 aa     0.333076        0.905766        0.739929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11914109     iterations=     9 aa    -0.329531         1.40939         1.34785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41261525     iterations=     9 aa     0.530992E-01    -1.02701        -1.12961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36307714     iterations=     9 aa     -1.03434        0.376075        0.678598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99974611     iterations=     6 aa     0.447507        -1.44769       -0.394632E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41261525     iterations=    14 aa     -1.78106         1.27571        0.320076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36307714     iterations=    18 aa      1.35794         1.12253        -2.91496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11914109     iterations=     9 aa     0.840150         1.01588       -0.200305    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69593756     iterations=    18 aa    -0.411078        -2.23715        0.625510    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69593756     iterations=    15 aa     -1.61687        -1.49443       -0.802916E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73865524     iterations=     8 aa     -2.84685       -0.491313       -0.130582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10640316     iterations=    12 aa     0.916238        -3.09943       -0.477193    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69593756     iterations=    23 aa     -2.39280        0.529686        -1.07222    
guidesymopt> BEST orientation guidesym value     -20.69593756     for aa     -1.616865328        -1.494425297       -0.8029160615E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2778153     RMS=    0.6610327668E-02
guidesymcheck> mean and sd:         0.4325142544        0.3755561278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.5635472126        2.5635472126       -3.3464628792
guidesymcheck> mean and sd:         0.4166531762        0.2889816326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3571912453        1.9035081040       -3.1337702083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29671 E=    -120.444975942167     steps=   79 RMS= 0.71111E-02 Markov E=    -120.277815322795     t=     1800.7
guidesymopt> initial guidesym value for identity orientation=    -19.68635975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80770082    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09878722     iterations=     6 aa     -1.94864       -0.301536        -1.99593    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80770082     iterations=    11 aa     0.321269        0.934579        0.767648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38594169     iterations=    17 aa      1.26711         1.55749       -0.341378E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17852433     iterations=    11 aa    -0.847014       -0.281950         1.64932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08078558     iterations=    14 aa      2.89399       -0.906664E-01   -0.327040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38594169     iterations=     9 aa    -0.222829        -1.15056        0.825292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72302831     iterations=     8 aa     -2.41529        -1.32977        0.231180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55796212     iterations=    13 aa     0.948750       -0.405791        0.845934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38594169     iterations=    26 aa     -2.05491         1.64599         1.67605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82731007     iterations=    10 aa     0.162587        -1.66334        -2.15681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33102683     iterations=    16 aa      2.32808        0.199112       -0.931423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38594169     iterations=    16 aa     -1.36827        0.751077        -2.42237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33102683     iterations=    15 aa     -1.16461        0.175070        -1.96877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02864750     iterations=     8 aa      1.30225         2.26702        0.991907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11853037     iterations=     9 aa    -0.789775        -1.38174         1.73576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24847826     iterations=    19 aa     -2.56862       -0.113089E-01    0.836898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41852584     iterations=    14 aa     0.343712         1.24463        -1.94747    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80770082     iterations=     8 aa      1.34446        -2.20501         1.29663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96351118     iterations=     8 aa    -0.249250E-01     1.64691       -0.424688    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08455147     iterations=     9 aa     0.239403        0.608342         1.42788    
guidesymopt> BEST orientation guidesym value     -20.80770082     for aa      1.344457099        -2.205013931         1.296630250     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4449759     RMS=    0.7111147098E-02
guidesymcheck> mean and sd:         0.3809182459        0.2628835745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4108226144        1.4108226144       -3.4210642067
guidesymcheck> mean and sd:         0.4422905204        0.3868139310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.4704400499        3.2187010784       -3.2751432901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29672 E=    -120.865116832385     steps=   66 RMS= 0.70235E-02 Markov E=    -120.444975942167     t=     1800.8
guidesymopt> initial guidesym value for identity orientation=    -19.90537986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00190166    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99000332     iterations=     6 aa      2.87961        0.997114       -0.398160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13438421     iterations=     7 aa      1.79846       -0.265013         1.68213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73027888     iterations=    19 aa    -0.127293        -2.19489       -0.139651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97405235     iterations=     9 aa    -0.163018        0.827457E-02     2.87890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26651057     iterations=    17 aa      1.38859         1.05911        -1.26723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05593396     iterations=    12 aa      1.23418       -0.449251       -0.351928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60706418     iterations=    12 aa      1.03939       -0.243287         1.00594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22438696     iterations=     9 aa    -0.627341       -0.929848         1.03143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93179234     iterations=    15 aa     -2.87590       -0.703940       -0.375704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54099133     iterations=    21 aa      2.24373       -0.429711        -1.27059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13438421     iterations=    10 aa      2.06755         1.39109         2.49417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26651057     iterations=    11 aa     0.244753         1.57066       -0.103810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54099133     iterations=    24 aa     0.248843        -1.25718         1.56744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60706418     iterations=    16 aa    -0.841463         1.98738       -0.454189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05102772     iterations=     7 aa    -0.280452         1.52451         2.58826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61953664     iterations=     8 aa      2.19529        0.876908         1.27459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99000332     iterations=     6 aa    -0.419891       -0.311598E-01    -3.11589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99013438     iterations=     8 aa    -0.723915E-01    0.223156        -2.29073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55757364     iterations=    11 aa      2.30375        -1.48698        -1.40748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93179234     iterations=     9 aa    -0.237088        0.268382         2.06640    
guidesymopt> BEST orientation guidesym value     -21.00190166     for aa     -2.324533139        0.4094217531        -1.131205248     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8651168     RMS=    0.7023519046E-02
guidesymcheck> mean and sd:         0.3951357673        0.2896420301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4121653141        0.3263176814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6042476523        1.8633469211       -3.1580921730
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29673 E=    -119.979604318663     steps=   78 RMS= 0.76571E-02 Markov E=    -120.865116832385     t=     1800.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29674 E=    -120.713361051828     steps=  104 RMS= 0.64824E-02 Markov E=    -120.865116832385     t=     1800.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29675 E=    -120.501063943833     steps=   85 RMS= 0.77304E-02 Markov E=    -120.865116832385     t=     1801.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29676 E=    -120.227498233705     steps=   88 RMS= 0.65350E-02 Markov E=    -120.865116832385     t=     1801.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29677 E=    -120.799320740813     steps=   93 RMS= 0.74426E-02 Markov E=    -120.865116832385     t=     1801.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29678 E=    -118.925225450089     steps=   81 RMS= 0.79592E-02 Markov E=    -120.865116832385     t=     1801.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29679 E=    -120.070337590923     steps=   87 RMS= 0.74263E-02 Markov E=    -120.865116832385     t=     1801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29680 E=    -119.640130581042     steps=   62 RMS= 0.79902E-02 Markov E=    -120.865116832385     t=     1801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29681 E=    -119.735183110550     steps=   89 RMS= 0.76121E-02 Markov E=    -120.865116832385     t=     1801.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29682 E=    -118.329495673531     steps=   93 RMS= 0.73803E-02 Markov E=    -120.865116832385     t=     1801.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29683 E=    -120.029772797380     steps=   82 RMS= 0.74551E-02 Markov E=    -120.865116832385     t=     1801.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29684 E=    -119.802929720163     steps=   85 RMS= 0.67670E-02 Markov E=    -120.865116832385     t=     1801.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29685 E=    -119.820543083799     steps=  176 RMS= 0.74111E-02 Markov E=    -120.865116832385     t=     1801.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29686 E=    -120.798415092448     steps=  115 RMS= 0.77317E-02 Markov E=    -120.865116832385     t=     1801.6
guidesymopt> initial guidesym value for identity orientation=    -19.85821364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98578469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97673917     iterations=     8 aa     0.134955       -0.389203         2.26608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98578469     iterations=    12 aa     -1.52468        -1.44296       -0.930010E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57540191     iterations=    11 aa     0.247211        -2.12501       -0.986219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91667069     iterations=     7 aa    -0.146353        0.402660E-01     2.19867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52589641     iterations=    13 aa    -0.115632        -1.14198        -1.76069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43366159     iterations=    12 aa    -0.833284       -0.667017       -0.276953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90909906     iterations=     8 aa     0.309079         2.87208       -0.769618E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98578469     iterations=    11 aa     0.267866         1.04894        0.879025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75311520     iterations=     8 aa     -1.88538        -2.06041        0.604906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41946191     iterations=    10 aa     -1.10258       -0.180064        -1.46501    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98578469     iterations=     6 aa    -0.347408         1.18123         1.82660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57540191     iterations=    15 aa     0.316693E-01     1.31500        -1.62577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29269728     iterations=    13 aa     -1.53035         1.09933        0.519913E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79254589     iterations=    22 aa      2.31410        -1.51277       -0.187399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91207079     iterations=     8 aa     -3.08650       -0.103092E-01    0.125750    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05247116     iterations=     7 aa     -1.47704        0.607809       -0.477675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92674493     iterations=     9 aa     -1.22741       -0.576351        0.707608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86383688     iterations=     7 aa    -0.289088        0.261045         2.09033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29965826     iterations=     9 aa      2.41633       -0.508856E-01    0.547870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86383688     iterations=     8 aa     0.111847        0.302503       -0.266887    
guidesymopt> BEST orientation guidesym value     -20.98578469     for aa    -0.3474075678         1.181228356         1.826600510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7984151     RMS=    0.7731660305E-02
guidesymcheck> mean and sd:         0.3991258816        0.2885915341 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4051509390        0.3051462511 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29687 E=    -120.334833530501     steps=   91 RMS= 0.79568E-02 Markov E=    -120.798415092448     t=     1801.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29688 E=    -120.100500553709     steps=   94 RMS= 0.66042E-02 Markov E=    -120.798415092448     t=     1801.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29689 E=    -119.951915209387     steps=   98 RMS= 0.52517E-02 Markov E=    -120.798415092448     t=     1801.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29690 E=    -119.718873121540     steps=  130 RMS= 0.76478E-02 Markov E=    -120.798415092448     t=     1801.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29691 E=    -120.614386139464     steps=   64 RMS= 0.77124E-02 Markov E=    -120.798415092448     t=     1801.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29692 E=    -120.707793191122     steps=  144 RMS= 0.72215E-02 Markov E=    -120.798415092448     t=     1802.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29693 E=    -119.760617933134     steps=  104 RMS= 0.53974E-02 Markov E=    -120.798415092448     t=     1802.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29694 E=    -120.714553696839     steps=   83 RMS= 0.62435E-02 Markov E=    -120.798415092448     t=     1802.1
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29695 E=    -120.332576153751     steps=   85 RMS= 0.52311E-02 Markov E=    -120.798415092448     t=     1802.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29696 E=    -120.363983122102     steps=  118 RMS= 0.78351E-02 Markov E=    -120.798415092448     t=     1802.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29697 E=    -119.780199587087     steps=  163 RMS= 0.62646E-02 Markov E=    -120.798415092448     t=     1802.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29698 E=    -119.486616444357     steps=   81 RMS= 0.62192E-02 Markov E=    -120.798415092448     t=     1802.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29699 E=    -120.383051325896     steps=   70 RMS= 0.61595E-02 Markov E=    -120.798415092448     t=     1802.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29700 E=    -120.662571191029     steps=  113 RMS= 0.49973E-02 Markov E=    -120.798415092448     t=     1802.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29701 E=    -120.780571601280     steps=   72 RMS= 0.67918E-02 Markov E=    -120.798415092448     t=     1802.5
guidesymopt> initial guidesym value for identity orientation=    -19.87953025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03291734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15942596     iterations=    13 aa     0.243018         1.53955       -0.254941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40470811     iterations=    24 aa      1.60096         1.41644       -0.261214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39612798     iterations=    13 aa     -1.25796       -0.188661        -1.70895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42304574     iterations=    18 aa      2.01528        -1.80497        -1.57872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99021198     iterations=    11 aa     0.214476        -1.42902         2.35260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42304574     iterations=    15 aa     -1.13858       -0.126211        -1.29561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91469730     iterations=    15 aa    -0.913663E-01    0.137712        -1.02225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81811855     iterations=     5 aa     0.119594       -0.544407        -2.70927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34028316     iterations=    11 aa    -0.863320        0.531391       -0.294326E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47568534     iterations=    16 aa    -0.336072        -1.16182        -2.06543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40470811     iterations=    12 aa     -2.35191         1.50702         1.55124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06269748     iterations=    11 aa     0.823526         1.00787        -2.09977    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03291734     iterations=    15 aa     0.313226E-01    -2.22466        0.866592    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03291734     iterations=    13 aa      1.82874        -1.92191         1.52391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47568534     iterations=    15 aa     -2.26417       -0.933332         1.16303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93343835     iterations=    10 aa     -1.13307       -0.953925        0.799765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38536862     iterations=     6 aa     -2.44910       -0.275972        0.760761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42304574     iterations=    21 aa     -1.14811       -0.979928E-01    -1.34026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91469730     iterations=     6 aa    -0.127540        0.947294E-01   -0.331412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99021198     iterations=    13 aa     0.437262         2.26542         1.16966    
guidesymopt> BEST orientation guidesym value     -21.03291734     for aa      1.828736371        -1.921913154         1.523912598     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7805716     RMS=    0.6791845342E-02
guidesymcheck> mean and sd:         0.3937659699        0.2961525411 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3990058760        0.3025208420 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29702 E=    -120.780410466723     steps=   72 RMS= 0.60594E-02 Markov E=    -120.780571601280     t=     1802.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29703 E=    -120.797837772315     steps=   87 RMS= 0.63038E-02 Markov E=    -120.780410466723     t=     1802.6
guidesymopt> initial guidesym value for identity orientation=    -19.86010781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97548933    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97548933     iterations=    19 aa     -2.28068        0.935278        -1.33203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42013753     iterations=    14 aa    -0.600807       -0.809291       -0.554522E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00673486     iterations=     9 aa      1.80272        0.973019        -1.95979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42013753     iterations=    10 aa     -1.92489         1.80104         1.43843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11128655     iterations=     9 aa    -0.722537E-01     1.41148        0.258272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39412696     iterations=    14 aa      1.99298        0.830834       -0.859977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94170521     iterations=    18 aa     0.145453        0.258822E-01    0.644846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57828967     iterations=    16 aa      1.79275       -0.932702        0.280255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14935193     iterations=    11 aa     0.609122        -1.47626        0.607451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97708765     iterations=     9 aa     -1.10781        -1.06602       -0.756240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91528455     iterations=    11 aa     -2.09385        -1.52299        0.133827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87534519     iterations=    11 aa    -0.351839        0.169805        -2.39631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57828967     iterations=    13 aa      2.05783       -0.307773        0.692399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94170521     iterations=    16 aa     0.593460E-01    0.201052         2.85439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11263268     iterations=    14 aa     -1.88943        0.918206         1.65557    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97548933     iterations=    21 aa      1.42620        -2.09842         1.41629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57828967     iterations=    16 aa      2.11864       -0.396894E-01    0.847556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97548933     iterations=    16 aa     -2.08543         1.67426        -1.53366    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45687163     iterations=     9 aa     -2.32120       -0.553492        0.996627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42013753     iterations=    14 aa     0.591307        -1.07609         1.99537    
guidesymopt> BEST orientation guidesym value     -20.97548933     for aa      1.196338837       -0.1477227258        -1.716832716     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7978378     RMS=    0.6303795011E-02
guidesymcheck> mean and sd:         0.4011796152        0.2883799692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4058523707        0.3046993636 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29704 E=    -119.067679783403     steps=  139 RMS= 0.73219E-02 Markov E=    -120.797837772315     t=     1802.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29705 E=    -119.367819874133     steps=   98 RMS= 0.47655E-02 Markov E=    -120.797837772315     t=     1802.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29706 E=    -121.018265101106     steps=   63 RMS= 0.60089E-02 Markov E=    -120.797837772315     t=     1802.8
guidesymopt> initial guidesym value for identity orientation=    -19.84497410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88757104    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88757104     iterations=    10 aa     -2.06462       -0.671754       -0.629420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98850371     iterations=     9 aa      1.40931        0.200798        0.256967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84748521     iterations=    15 aa    -0.158848       -0.263072        0.351746E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64094936     iterations=    13 aa     0.252584         1.69055        -1.12217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85799110     iterations=    14 aa      1.15429        -2.58322        0.430703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33910142     iterations=    11 aa    -0.508718         1.07738        -1.46169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98850371     iterations=    13 aa      1.39155       -0.319352       -0.349258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23582092     iterations=    22 aa     -1.23776         2.42029         1.10496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94941359     iterations=     8 aa     -1.22067       -0.515101        0.204176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09507010     iterations=    11 aa    -0.109027E-01     1.53721       -0.206639E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33910142     iterations=    15 aa      2.08942        0.386418        0.599815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33910142     iterations=     9 aa      2.04623       -0.334170        0.183862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97478444     iterations=    16 aa    -0.395485         1.38284        0.611192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98850371     iterations=    12 aa    -0.583464         2.05525        -1.75691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94770298     iterations=     7 aa      1.81695        0.189902        0.311657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40497098     iterations=    15 aa     -1.18310       -0.101586        -1.64289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88118211     iterations=     9 aa     -1.66283       -0.520575        -1.55365    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90387647     iterations=    11 aa      2.31431        0.487844        0.242716    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33910142     iterations=     8 aa    -0.633961        0.962351        -1.21313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37204883     iterations=    11 aa     -2.03082        -1.60110         1.38499    
guidesymopt> BEST orientation guidesym value     -20.88757104     for aa      1.074318457        0.2427679547        -1.131783176     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0182651     RMS=    0.6008936384E-02
guidesymcheck> mean and sd:         0.4150061224        0.2942129391 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4227998545        0.3040024637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29707 E=    -120.449212206792     steps=   73 RMS= 0.44086E-02 Markov E=    -121.018265101106     t=     1802.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29708 E=    -121.020179561797     steps=   61 RMS= 0.71545E-02 Markov E=    -121.018265101106     t=     1802.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29709 E=    -120.229021626583     steps=  101 RMS= 0.56590E-02 Markov E=    -121.020179561797     t=     1803.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29710 E=    -120.414785531131     steps=  108 RMS= 0.53238E-02 Markov E=    -121.020179561797     t=     1803.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29711 E=    -120.784907317237     steps=   52 RMS= 0.64853E-02 Markov E=    -121.020179561797     t=     1803.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29712 E=    -121.028142477553     steps=   71 RMS= 0.71784E-02 Markov E=    -121.020179561797     t=     1803.1
guidesymopt> initial guidesym value for identity orientation=    -19.91935825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89552030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47035625     iterations=    19 aa      1.40488         1.58160       -0.182364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04182213     iterations=     8 aa     -1.90489        0.607050       -0.331334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95831112     iterations=     9 aa     0.365866       -0.684583         2.68170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39529528     iterations=     9 aa      1.26867        -2.04089       -0.428857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03853304     iterations=     7 aa    -0.234712         2.30151         1.66695    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92748208     iterations=     9 aa     0.419351         1.58962       -0.824281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10462525     iterations=    10 aa     -2.24224       -0.746654E-01    -2.11990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04182213     iterations=    14 aa     0.882422        0.959567         1.53692    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89552030     iterations=    10 aa    -0.660937         1.14273         2.23205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28391143     iterations=     8 aa      1.80923        -1.04101       -0.285113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10462525     iterations=    14 aa     -1.56696        0.855172         1.66302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92748208     iterations=     8 aa    -0.962191E-01     1.58864       -0.333032    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89552030     iterations=    10 aa      1.38452        -2.12539         1.37702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93216354     iterations=    16 aa      2.69567       -0.457935       -0.134989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04182213     iterations=    11 aa     -1.88433       -0.746858        0.551376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39529528     iterations=     9 aa    -0.729039        0.292534        0.350523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39529528     iterations=    12 aa      2.38773        0.870276        0.830016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39529528     iterations=    16 aa      1.86792        -1.44587       -0.896793E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28391143     iterations=     9 aa      2.08368        0.462956        0.612300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35950247     iterations=    11 aa     -1.41619         1.59632       -0.809719E-01
guidesymopt> BEST orientation guidesym value     -20.89552030     for aa      1.384517660        -2.125392626         1.377015991     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0281425     RMS=    0.7178438309E-02
guidesymcheck> mean and sd:         0.4188565566        0.3283368995 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6461069566        1.6461069566       -2.5387282585
guidesymcheck> mean and sd:         0.4003657409        0.2836121858 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29713 E=    -120.188213311095     steps=  121 RMS= 0.72078E-02 Markov E=    -121.028142477553     t=     1803.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29714 E=    -120.217271188734     steps=  134 RMS= 0.71665E-02 Markov E=    -121.028142477553     t=     1803.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29715 E=    -119.382337838337     steps=  139 RMS= 0.64904E-02 Markov E=    -121.028142477553     t=     1803.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29716 E=    -120.274806484916     steps=   71 RMS= 0.66092E-02 Markov E=    -121.028142477553     t=     1803.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29717 E=    -120.617262886936     steps=   74 RMS= 0.79542E-02 Markov E=    -121.028142477553     t=     1803.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29718 E=    -121.028544697209     steps=   56 RMS= 0.79084E-02 Markov E=    -121.028142477553     t=     1803.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29719 E=    -120.286975752020     steps=  101 RMS= 0.69208E-02 Markov E=    -121.028544697209     t=     1803.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29720 E=    -121.028671457768     steps=   78 RMS= 0.64402E-02 Markov E=    -121.028544697209     t=     1803.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29721 E=    -120.809186340448     steps=   79 RMS= 0.54236E-02 Markov E=    -121.028671457768     t=     1803.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29722 E=    -119.877046633861     steps=  114 RMS= 0.76724E-02 Markov E=    -121.028671457768     t=     1803.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29723 E=    -120.179282757230     steps=   88 RMS= 0.63202E-02 Markov E=    -121.028671457768     t=     1803.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29724 E=    -121.028890525160     steps=   73 RMS= 0.51622E-02 Markov E=    -121.028671457768     t=     1803.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29725 E=    -118.288456754728     steps=  109 RMS= 0.69409E-02 Markov E=    -121.028890525160     t=     1803.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29726 E=    -121.028425472815     steps=   65 RMS= 0.71929E-02 Markov E=    -121.028890525160     t=     1803.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29727 E=    -120.857756711856     steps=   66 RMS= 0.63841E-02 Markov E=    -121.028425472815     t=     1804.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29728 E=    -119.666053573397     steps=   74 RMS= 0.74521E-02 Markov E=    -121.028425472815     t=     1804.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29729 E=    -121.025487858675     steps=   82 RMS= 0.66885E-02 Markov E=    -121.028425472815     t=     1804.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29730 E=    -119.255490673189     steps=  134 RMS= 0.67914E-02 Markov E=    -121.025487858675     t=     1804.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29731 E=    -120.575479779473     steps=   75 RMS= 0.74347E-02 Markov E=    -121.025487858675     t=     1804.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29732 E=    -120.218287316522     steps=  125 RMS= 0.75688E-02 Markov E=    -121.025487858675     t=     1804.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29733 E=    -119.061372965237     steps=  234 RMS= 0.60878E-02 Markov E=    -121.025487858675     t=     1804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29734 E=    -120.837936242386     steps=   97 RMS= 0.53811E-02 Markov E=    -121.025487858675     t=     1804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29735 E=    -121.028139004776     steps=   57 RMS= 0.78606E-02 Markov E=    -121.025487858675     t=     1804.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29736 E=    -120.059130613595     steps=  118 RMS= 0.59546E-02 Markov E=    -121.028139004776     t=     1804.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29737 E=    -121.028360574257     steps=   63 RMS= 0.63278E-02 Markov E=    -121.028139004776     t=     1804.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29738 E=    -121.028377789933     steps=  123 RMS= 0.56754E-02 Markov E=    -121.028360574257     t=     1804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29739 E=    -120.202994559001     steps=   92 RMS= 0.66426E-02 Markov E=    -121.028377789933     t=     1804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29740 E=    -119.719972879198     steps=  107 RMS= 0.75341E-02 Markov E=    -121.028377789933     t=     1804.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29741 E=    -121.028288495382     steps=   74 RMS= 0.71657E-02 Markov E=    -121.028377789933     t=     1804.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29742 E=    -120.651772256003     steps=   85 RMS= 0.77410E-02 Markov E=    -121.028288495382     t=     1804.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29743 E=    -121.028207582322     steps=   61 RMS= 0.71841E-02 Markov E=    -121.028288495382     t=     1804.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29744 E=    -118.549816384636     steps=   80 RMS= 0.61303E-02 Markov E=    -121.028207582322     t=     1804.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29745 E=    -120.300918723356     steps=   74 RMS= 0.69522E-02 Markov E=    -121.028207582322     t=     1805.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29746 E=    -119.994773577348     steps=  177 RMS= 0.69509E-02 Markov E=    -121.028207582322     t=     1805.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29747 E=    -121.028753886729     steps=   65 RMS= 0.76396E-02 Markov E=    -121.028207582322     t=     1805.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29748 E=    -120.766587456376     steps=   70 RMS= 0.67684E-02 Markov E=    -121.028753886729     t=     1805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29749 E=    -119.755881005281     steps=  108 RMS= 0.60284E-02 Markov E=    -121.028753886729     t=     1805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29750 E=    -120.476084590137     steps=   51 RMS= 0.78363E-02 Markov E=    -121.028753886729     t=     1805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29751 E=    -120.719427873494     steps=   61 RMS= 0.70471E-02 Markov E=    -121.028753886729     t=     1805.3
guidesymopt> initial guidesym value for identity orientation=    -20.05063372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11804479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97275993     iterations=    13 aa    -0.581664        0.239074         2.87940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55110093     iterations=    16 aa      1.09037        0.576384         2.16541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40814079     iterations=     6 aa    -0.964278       -0.772895         1.70546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41076417     iterations=    20 aa    -0.636353        -1.53384        -2.12542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65797272     iterations=    14 aa     -1.03473       -0.326575        -1.22881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14018620     iterations=    10 aa     -1.43873        -1.62474         1.11313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04228043     iterations=    13 aa      2.62911       -0.872921       -0.208306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25875364     iterations=    13 aa     -1.59138        -1.05100        -1.31163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04228043     iterations=    18 aa      2.00072         1.99008        0.368696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41076417     iterations=    12 aa     -1.64461        0.871197        0.257558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60055439     iterations=    13 aa    -0.602539E-02    -1.14919        0.800862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57111402     iterations=     9 aa      2.05309       -0.475411        0.547375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55110093     iterations=     7 aa     -2.22865        -1.13474         1.23096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11804479     iterations=    13 aa      1.21148       -0.436425        -2.11227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60522666     iterations=    12 aa     0.442966         1.04803        -2.62781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20311581     iterations=     6 aa      1.37236        0.695859        0.765482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55110093     iterations=    10 aa     0.111970        -1.06152        -1.37127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23488233     iterations=    11 aa     0.571021        -1.77949         2.49092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23488233     iterations=     8 aa      1.50722         1.11789        0.430018    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11804479     iterations=     9 aa     -2.32185        0.648457        -1.22046    
guidesymopt> BEST orientation guidesym value     -21.11804479     for aa      1.211484387       -0.4364253427        -2.112273540     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7194279     RMS=    0.7047078483E-02
guidesymcheck> mean and sd:         0.3816964075        0.2833828544 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4044382939        0.3252547439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29752 E=    -120.866298734057     steps=   84 RMS= 0.79819E-02 Markov E=    -120.719427873494     t=     1805.4
guidesymopt> initial guidesym value for identity orientation=    -20.00742045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94561463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42081966     iterations=    15 aa     -1.17097       -0.731515         2.17160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05486576     iterations=    11 aa      1.39400         2.84025       -0.163865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01821131     iterations=    14 aa     -1.95903       -0.622455        0.392299E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98104513     iterations=     9 aa      2.51071        -1.20395       -0.250135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20928694     iterations=    11 aa     -1.96537       -0.594390        -1.64299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15036003     iterations=    23 aa     -1.19085         1.36250        -1.26023    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94561463     iterations=    10 aa     0.435252        -2.27917         1.06641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20506256     iterations=     8 aa     0.377890        0.966889        -1.92116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20928694     iterations=    14 aa     0.107156         1.42530        0.459764E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31300487     iterations=    14 aa    -0.839519         1.73542       -0.604042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20506256     iterations=    19 aa     -1.06033       -0.360887         2.27160    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94561463     iterations=    12 aa      1.17743       -0.831550        -2.51454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47191509     iterations=     8 aa     0.580293       -0.772378       -0.354653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20928694     iterations=    19 aa     0.183952        -1.71244        0.311409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63812099     iterations=    15 aa      2.38764       -0.359767        -1.16259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86357759     iterations=    19 aa    -0.270615        0.400953         1.58432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06359619     iterations=     9 aa      1.43386       -0.866432         1.92655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42081966     iterations=    16 aa     0.745114        -1.99079       -0.649392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31300487     iterations=    10 aa     -2.02499       -0.392530         1.14634    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94561463     iterations=    17 aa      1.04076        -2.22290         1.29488    
guidesymopt> BEST orientation guidesym value     -20.94561463     for aa     0.4352517251        -2.279167214         1.066411465     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8662987     RMS=    0.7981856561E-02
guidesymcheck> mean and sd:         0.4080658701        0.3140594786 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3848673178        0.2770229913 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.2462823342        1.6176615561       -3.6050531248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29753 E=    -120.294789456872     steps=  111 RMS= 0.75222E-02 Markov E=    -120.866298734057     t=     1805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29754 E=    -119.938034407485     steps=   89 RMS= 0.70931E-02 Markov E=    -120.866298734057     t=     1805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29755 E=    -119.953832740187     steps=  138 RMS= 0.54419E-02 Markov E=    -120.866298734057     t=     1805.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29756 E=    -120.819273937663     steps=   96 RMS= 0.66546E-02 Markov E=    -120.866298734057     t=     1805.7
guidesymopt> initial guidesym value for identity orientation=    -19.98602918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94889868    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07185079     iterations=    17 aa     -1.39076       -0.185070        0.169803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07047758     iterations=     9 aa    -0.206068       -0.212752        0.547712E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94889868     iterations=    14 aa     -2.16453       -0.405433       -0.726697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37859255     iterations=     8 aa     -2.01596       -0.678929         1.27137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22384409     iterations=    14 aa     -1.71239       -0.823835        -1.66268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12912850     iterations=    11 aa     -1.47659       -0.846134        0.838582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49981175     iterations=    10 aa    -0.255526         2.28996       -0.824568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25789660     iterations=    18 aa     0.327932         1.37069       -0.204449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91185550     iterations=    17 aa     -1.32442        -1.24880        0.439097    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94889868     iterations=    13 aa      1.18707       -0.693787        -2.36497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18246909     iterations=     9 aa    -0.735098       -0.422886         1.15691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50746348     iterations=     6 aa     -1.23942       -0.423721         1.84019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60851294     iterations=    14 aa    -0.858390       -0.534603       -0.723590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16549609     iterations=     9 aa      1.39377         1.27146        -1.01060    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94889868     iterations=    13 aa    -0.315162         1.17457         1.83762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17162216     iterations=     7 aa     0.394510        -1.47639         2.48998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26506645     iterations=    18 aa      2.06752       -0.311733        0.194281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49981175     iterations=     9 aa    -0.343154        -1.14799        -2.08403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07047758     iterations=    10 aa     0.561837E-01   -0.342091         1.90360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10542048     iterations=    15 aa     0.125546       -0.283089E-01    0.844271E-01
guidesymopt> BEST orientation guidesym value     -20.94889868     for aa     0.9485987298        0.4519004731       -0.6606750496     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8192739     RMS=    0.6654569809E-02
guidesymcheck> mean and sd:         0.3793243120        0.2694314328 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4021076878        0.3098508842 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29757 E=    -120.747758854940     steps=   72 RMS= 0.77100E-02 Markov E=    -120.819273937663     t=     1805.8
guidesymopt> initial guidesym value for identity orientation=    -19.97574175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04019984    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98441345     iterations=    10 aa     -2.66342        0.752339       -0.176082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04019984     iterations=    13 aa    -0.182951        -2.20289        0.770297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38200930     iterations=    19 aa      1.18369         1.88404        0.227322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97863590     iterations=     8 aa     0.790856         1.52677        -1.26052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38200930     iterations=    16 aa      2.34210        -1.05951        -1.20890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05246065     iterations=     9 aa     -2.71727        -1.01843        -1.57487    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04019984     iterations=    13 aa     -2.29763        0.196686        -1.03560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36180158     iterations=     8 aa      2.31967        0.234058       -0.973246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03038013     iterations=    12 aa    -0.937147E-01   -0.105641        -2.30148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03038013     iterations=     7 aa     0.350412E-01   -0.106618       -0.217806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39388376     iterations=    10 aa    -0.787215        0.105560        0.831325    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04019984     iterations=     9 aa     -2.22261       -0.217424       -0.845078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02848505     iterations=     8 aa     -1.28824        -1.09665         1.82964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17160733     iterations=     6 aa    -0.789001        -1.24767       -0.802608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84098999     iterations=     9 aa     -1.06725        0.513088         1.94533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39388376     iterations=    10 aa     0.223366        -2.53990       -0.816929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53211777     iterations=     8 aa    -0.626596         2.11916       -0.643424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36180158     iterations=     9 aa    -0.627307E-01     2.23645        0.700455    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42563272     iterations=    13 aa     0.715442         1.89566        0.544034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36180158     iterations=    12 aa      1.47821       -0.695689         2.98598    
guidesymopt> BEST orientation guidesym value     -21.04019984     for aa     0.9662687985        0.4340513019       -0.7349459460     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7477589     RMS=    0.7709960941E-02
guidesymcheck> mean and sd:         0.3973489487        0.3103974205 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3877118951        0.3010041679 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29758 E=    -119.106907817566     steps=   93 RMS= 0.66744E-02 Markov E=    -120.747758854940     t=     1805.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29759 E=    -119.932241113278     steps=   70 RMS= 0.74872E-02 Markov E=    -120.747758854940     t=     1805.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29760 E=    -120.655328182200     steps=   95 RMS= 0.62916E-02 Markov E=    -120.747758854940     t=     1805.9
guidesymopt> initial guidesym value for identity orientation=    -20.05614282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08469097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52048242     iterations=    16 aa    -0.734605        0.250006        0.439984    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08469097     iterations=    25 aa     0.439795        0.935722        0.557045    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08469097     iterations=    21 aa     -1.01587         3.09121        -1.58831    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08469097     iterations=     7 aa      1.19491       -0.529932        -2.21501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01652026     iterations=    11 aa      1.65476       -0.716576        -1.01116    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08469097     iterations=    12 aa    -0.937357         1.09349         2.56012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37306358     iterations=    11 aa    -0.999143       -0.688294         1.23975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32818334     iterations=     9 aa     -1.48303         1.35671       -0.389161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14417217     iterations=    13 aa     0.395939        -1.52105        -2.71475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56148527     iterations=    11 aa      1.13652        0.414923         1.97648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09065126     iterations=    10 aa    -0.384174         1.53098        -1.42647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46122806     iterations=    12 aa     -1.03936       -0.173871E-01    0.642787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37306358     iterations=     8 aa     -1.10810       -0.298897        0.641851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46901951     iterations=    15 aa     0.717778         2.03430        0.289852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50004834     iterations=     7 aa      1.73865        -1.31009       -0.193030    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08469097     iterations=    10 aa      2.03272        -1.84976         1.53556    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08469097     iterations=     8 aa     0.275495         1.01989        0.875325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56148527     iterations=    18 aa     0.433281       -0.924482       -0.704554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50004834     iterations=    19 aa    -0.890997        0.387760        0.122229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50912074     iterations=    11 aa      1.07427         1.68861        0.308695    
guidesymopt> BEST orientation guidesym value     -21.08469097     for aa     -1.015870243         3.091207454        -1.588311907     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6553282     RMS=    0.6291569736E-02
guidesymcheck> mean and sd:         0.3952147361        0.3083505738 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3985937673        0.3087884687 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29761 E=    -120.073927249183     steps=  103 RMS= 0.76027E-02 Markov E=    -120.655328182200     t=     1806.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29762 E=    -120.729896865070     steps=  124 RMS= 0.67783E-02 Markov E=    -120.655328182200     t=     1806.1
guidesymopt> initial guidesym value for identity orientation=    -20.13938607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56710278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42993903     iterations=     8 aa    -0.718029         1.59941        0.722500    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69459286     iterations=    12 aa      2.65158         1.49282        -1.30373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25788820     iterations=    17 aa    -0.462942E-01     2.34318        -1.31678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06261026     iterations=     6 aa    -0.406814        -2.26617       -0.640376    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73942818     iterations=     8 aa     -1.21104        -2.18343        -1.46755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13043613     iterations=    16 aa      1.05530       -0.185931       -0.828478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04260630     iterations=    20 aa      1.15366       -0.614255        -2.33295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16443872     iterations=    18 aa    -0.241575        0.112593       -0.224326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45425170     iterations=     9 aa      1.03633        -2.34368        -1.83216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56710278     iterations=     6 aa     0.591256       -0.900791         2.08043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69459286     iterations=    15 aa     0.983884        0.362012         2.22879    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04260630     iterations=    26 aa     0.902255        0.453879       -0.639075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34812352     iterations=     7 aa    -0.330253         1.47085        -2.27454    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04260630     iterations=    11 aa     0.130589         1.04692         1.15256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10706011     iterations=    12 aa    -0.677034        0.356040         2.87651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06292824     iterations=     9 aa      1.73914       -0.483311         1.41801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38248696     iterations=     8 aa      1.65987        -1.28969         1.44090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42993903     iterations=    11 aa      2.29973       -0.858699E-02    -2.01783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69459286     iterations=    11 aa     0.950196        0.908062E-01     1.76108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27920425     iterations=     8 aa     0.472929        0.511093        -2.37078    
guidesymopt> BEST orientation guidesym value     -21.04260630     for aa     0.1305887990         1.046921270         1.152560394     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7298969     RMS=    0.6778253337E-02
guidesymcheck> mean and sd:         0.4001641503        0.2831553204 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3952597163        0.2742649105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3014666815        2.2432421232       -3.6659998045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29763 E=    -119.540292298957     steps=   72 RMS= 0.64064E-02 Markov E=    -120.729896865070     t=     1806.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29764 E=    -120.737714779711     steps=  119 RMS= 0.64218E-02 Markov E=    -120.729896865070     t=     1806.3
guidesymopt> initial guidesym value for identity orientation=    -20.30641425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88117511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47473877     iterations=    28 aa      2.28459       -0.110064        0.195265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52495168     iterations=     8 aa    -0.853593         1.92850       -0.410250E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54639573     iterations=    23 aa     0.305663        -2.51557        -1.57105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59165306     iterations=    13 aa     -1.76165       -0.417450        -1.96379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31280022     iterations=    10 aa    -0.511524         1.71223        -2.10779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40168988     iterations=     9 aa     -1.89110       -0.481667        0.541137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73056157     iterations=    18 aa      1.36920         1.79138       -0.130971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52495168     iterations=    14 aa     -2.43351       -0.102849         1.26919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55081336     iterations=     7 aa    -0.168806        0.289036         3.04993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52491423     iterations=    10 aa     -1.13982         1.02909         1.77050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27174356     iterations=     9 aa     0.586308        0.160741E-01    0.833433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55289203     iterations=     7 aa     0.319564        0.615511        -1.95610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51456050     iterations=     8 aa     -1.08353         1.14187        -2.11044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65528022     iterations=    11 aa      2.19975       -0.857879        0.167488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55289203     iterations=     9 aa     0.699514        0.498870        -2.84829    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88117511     iterations=     9 aa     -1.45364         1.80315       -0.895359E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31280022     iterations=    19 aa     0.242910E-02     2.04142        -2.47994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55289203     iterations=    10 aa    -0.125557        0.580230       -0.620388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31280022     iterations=     8 aa      1.47726        -1.17008        -1.01521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39941087     iterations=     9 aa     -1.53563         2.54585       -0.819305    
guidesymopt> BEST orientation guidesym value     -20.88117511     for aa     0.8901645206       -0.9328409737E-01     1.313303335     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7377148     RMS=    0.6421803513E-02
guidesymcheck> mean and sd:         0.4700151599        0.3357056225 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547173719        0.3330889999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5637008825        2.4015093080       -3.6936918549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29765 E=    -119.914529590884     steps=   71 RMS= 0.73791E-02 Markov E=    -120.737714779711     t=     1806.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29766 E=    -119.990053900129     steps=  106 RMS= 0.64479E-02 Markov E=    -120.737714779711     t=     1806.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29767 E=    -119.700669853950     steps=  166 RMS= 0.53569E-02 Markov E=    -120.737714779711     t=     1806.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29768 E=    -120.328475087847     steps=  145 RMS= 0.58067E-02 Markov E=    -120.737714779711     t=     1806.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29769 E=    -120.711959233195     steps=  118 RMS= 0.79518E-02 Markov E=    -120.737714779711     t=     1806.6
guidesymopt> initial guidesym value for identity orientation=    -20.26465309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50229231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87377034     iterations=    11 aa      2.29710       -0.356504       -0.999796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85315189     iterations=    10 aa      2.09763         1.34492         1.45427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50671595     iterations=     7 aa     -1.24982        0.718503        -1.63227    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87377034     iterations=    20 aa     0.429985E-02     2.29491        0.928451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42587478     iterations=    14 aa      1.98733        0.102977        -1.72219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32087595     iterations=    12 aa     -1.96463        -1.40470        -1.08238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52920628     iterations=     9 aa     -1.61931        -2.41438        -1.19989    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02397764     iterations=    13 aa      2.36719         1.72808        -1.35152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30159737     iterations=    11 aa    -0.643006         2.79253       -0.975477E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36445514     iterations=    10 aa    -0.219072         1.90724        -2.34880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85315189     iterations=    12 aa     -1.13538        0.166043         1.08330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87377034     iterations=    22 aa    -0.943561       -0.399704       -0.625137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87377034     iterations=     8 aa    -0.660638         2.33492         1.19225    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34474757     iterations=    25 aa     -2.07967       -0.637264       -0.541229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66788750     iterations=    11 aa    -0.329244        0.873017       -0.700709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85315189     iterations=    11 aa    -0.301884        -2.25520        -1.11788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30300401     iterations=    11 aa      1.58793       -0.530073        0.115678E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85315189     iterations=     9 aa    -0.471238         1.00384       -0.685696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02397764     iterations=    12 aa     -1.74196        -2.48620         1.37119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30300401     iterations=    13 aa      1.30795        -1.09213       -0.549703    
guidesymopt> BEST orientation guidesym value     -21.34474757     for aa     -2.079667078       -0.6372638460       -0.5412287764     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7119592     RMS=    0.7951839455E-02
guidesymcheck> mean and sd:         0.3666466585        0.2914404518 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.3233523900        1.3233523900       -3.5790988309
      14        1.4304719054        1.4304719054       -3.1861521376
guidesymcheck> suggest replacing atom       14 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29770 E=     -119.3137714259 steps=   55 RMS= 0.74737E-02                               t=     1806.7
guidesymcheck> suggest replacing atom       42 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29771 E=     -119.6454848544 steps=   83 RMS= 0.60169E-02                               t=     1806.8
guidesymcheck> mean and sd:         0.3722858817        0.3235784930 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.0380812308        2.3852794457       -3.3025164413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29772 E=    -119.758722680967     steps=  109 RMS= 0.71214E-02 Markov E=    -120.711959233195     t=     1806.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29773 E=    -120.737979990058     steps=  107 RMS= 0.51366E-02 Markov E=    -120.711959233195     t=     1806.9
guidesymopt> initial guidesym value for identity orientation=    -20.38569705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53883790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52876894     iterations=    16 aa     0.716048E-01   -0.968887E-01   -0.574170    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38102892     iterations=     9 aa    -0.687253        -2.06232        0.554369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91693688     iterations=    18 aa     0.890808       -0.149230         1.23993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47370806     iterations=     5 aa    -0.676323        0.112017         1.68041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51097633     iterations=    11 aa    -0.388567        -1.39067       -0.319877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51097633     iterations=    11 aa     -2.05855        0.154712        -2.36280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31856342     iterations=     9 aa    -0.516715         2.22842        -1.21931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32103554     iterations=    18 aa     -1.75870        -1.05527        0.887900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91693688     iterations=    11 aa     0.971555        0.139485         1.80901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32625238     iterations=    11 aa      1.67867       -0.478704        0.212031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56536734     iterations=     8 aa     0.168294         2.17487         2.25892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53394369     iterations=     8 aa     0.890544        -2.45409        -1.91129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39194378     iterations=     9 aa     0.662842        0.927521         1.28618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56363555     iterations=     8 aa      1.61358         2.07715         1.10331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01182571     iterations=    13 aa     -1.24500       -0.501406         1.98841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39194378     iterations=     6 aa      1.05934        0.295884E-01   -0.375700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50332351     iterations=     9 aa     0.637735        -2.34363        -1.41043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35636285     iterations=     8 aa     -1.26687         1.28361        0.527935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47156616     iterations=    10 aa      1.94520       -0.465995E-01    -1.17943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36658610     iterations=     7 aa    -0.216059       -0.197618         1.70095    
guidesymopt> BEST orientation guidesym value     -21.38102892     for aa    -0.6872525496        -2.062321854        0.5543694882     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7379800     RMS=    0.5136557952E-02
guidesymcheck> mean and sd:         0.3605652855        0.2903803170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4132171728        1.4132171728       -3.1954251662
guidesymcheck> mean and sd:         0.3643997583        0.3409372785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.2531918663        2.7438409464       -3.4207021738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29774 E=    -118.870836520355     steps=  152 RMS= 0.64729E-02 Markov E=    -120.737979990058     t=     1807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29775 E=    -119.079566912547     steps=  110 RMS= 0.76542E-02 Markov E=    -120.737979990058     t=     1807.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29776 E=    -120.737182885041     steps=   72 RMS= 0.68139E-02 Markov E=    -120.737979990058     t=     1807.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29777 E=    -120.648879148045     steps=  129 RMS= 0.55611E-02 Markov E=    -120.737182885041     t=     1807.2
guidesymopt> initial guidesym value for identity orientation=    -20.14524668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29009995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36097476     iterations=     9 aa     -1.19129        -1.16577         1.28172    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45198242     iterations=     7 aa     -2.24371        0.733054E-01     2.01360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29009995     iterations=    17 aa     -2.30330        0.395968        -1.10448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29009995     iterations=    10 aa    -0.411378        -2.14378        0.669834    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29009995     iterations=    13 aa     -1.85130         2.11914        -1.59288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36097476     iterations=     7 aa     0.817114        -1.72176        -1.59834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81776342     iterations=    21 aa     -1.19776       -0.911485         2.64279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35857593     iterations=     8 aa     -1.13815       -0.535048        0.776337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46555569     iterations=    15 aa    -0.946879       -0.614822        0.230617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35857593     iterations=     7 aa    -0.988458       -0.881510         1.27021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68010323     iterations=    11 aa    -0.857908       -0.113027E-01    -1.43375    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29009995     iterations=     9 aa     0.265187         1.04353        0.925923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08002950     iterations=     9 aa    -0.227400       -0.525639        -1.44296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50107921     iterations=    11 aa      1.46003         1.56778       -0.285105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41492726     iterations=    12 aa      2.57182       -0.692520        0.576820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50107921     iterations=     7 aa      1.06564       -0.884282         2.45445    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29009995     iterations=    14 aa    -0.238920         1.17220         1.72467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36097476     iterations=    14 aa     0.832553        -1.70775        -1.58444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24125922     iterations=     9 aa     -1.84932        0.975426       -0.569272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31994950     iterations=    12 aa     -2.03934        0.234135         1.45772    
guidesymopt> BEST orientation guidesym value     -21.29009995     for aa     -1.528107725        -1.452468655       -0.6117813942E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6488791     RMS=    0.5561108593E-02
guidesymcheck> mean and sd:         0.3882358247        0.3290482664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4316405714        1.4316405714       -3.9111499625
guidesymcheck> mean and sd:         0.4064283681        0.3872371941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.2919272315        2.6212241436       -3.4802087558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29778 E=    -119.378732546731     steps=   78 RMS= 0.71779E-02 Markov E=    -120.648879148045     t=     1807.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29779 E=    -120.222955284286     steps=  158 RMS= 0.76312E-02 Markov E=    -120.648879148045     t=     1807.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29780 E=    -119.317986842688     steps=   95 RMS= 0.76186E-02 Markov E=    -120.648879148045     t=     1807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29781 E=    -119.840379260249     steps=   66 RMS= 0.73921E-02 Markov E=    -120.648879148045     t=     1807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29782 E=    -120.337283621583     steps=   71 RMS= 0.65802E-02 Markov E=    -120.648879148045     t=     1807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29783 E=    -120.223286568417     steps=   68 RMS= 0.75027E-02 Markov E=    -120.648879148045     t=     1807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29784 E=    -120.444582217979     steps=  113 RMS= 0.73230E-02 Markov E=    -120.648879148045     t=     1807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29785 E=    -119.305613456665     steps=  115 RMS= 0.62281E-02 Markov E=    -120.648879148045     t=     1807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29786 E=    -120.136605504183     steps=   73 RMS= 0.61822E-02 Markov E=    -120.648879148045     t=     1807.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29787 E=    -119.830666370384     steps=  223 RMS= 0.77863E-02 Markov E=    -120.648879148045     t=     1807.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29788 E=    -120.213968435899     steps=   62 RMS= 0.78165E-02 Markov E=    -120.648879148045     t=     1807.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29789 E=    -119.081258375217     steps=   76 RMS= 0.63085E-02 Markov E=    -120.648879148045     t=     1807.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29790 E=    -118.481000562048     steps=  109 RMS= 0.78500E-02 Markov E=    -120.648879148045     t=     1808.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29791 E=    -120.595252363504     steps=  118 RMS= 0.75507E-02 Markov E=    -120.648879148045     t=     1808.0
guidesymopt> initial guidesym value for identity orientation=    -20.24861471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58670099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39697407     iterations=     8 aa      1.47354         2.41173        0.166448    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.56170416     iterations=     8 aa    -0.164985        -2.22902        0.810343    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.56170416     iterations=    12 aa     -2.30642        0.397206        -1.07748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53143128     iterations=     6 aa     0.437168       -0.723570        -2.83013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80703979     iterations=    15 aa     -2.47844       -0.473102E-01    0.824082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09371721     iterations=    13 aa    -0.659432        0.878114       -0.374132E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37543527     iterations=     7 aa     -2.24690        -2.30498        0.245952    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56170416     iterations=    12 aa     -1.24897        -1.71920        0.176914    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.56170416     iterations=    13 aa     -1.65957        -1.32432       -0.142339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90692517     iterations=     8 aa     -2.31603       -0.784861         1.01030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88269704     iterations=    15 aa     -1.08223        0.145557        -1.49960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44019123     iterations=     8 aa     -1.94095       -0.526355        0.404657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58670099     iterations=    11 aa    -0.700986        0.513602       -0.465392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44416825     iterations=     9 aa     0.471190        -1.41820        -2.50825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34463443     iterations=     7 aa    -0.919454       -0.732433        -1.67703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47902555     iterations=    11 aa    -0.688206         1.76831       -0.716555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88269704     iterations=    13 aa    -0.755303       -0.625771        0.457630E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37543527     iterations=     9 aa    -0.122321       -0.162254        -1.84751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42888478     iterations=    10 aa     0.501982        -1.28767       -0.375126E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80703979     iterations=    19 aa     -2.10335         1.04163        0.383607    
guidesymopt> BEST orientation guidesym value     -21.56170416     for aa    -0.1649854889        -2.229015327        0.8103425126     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5952524     RMS=    0.7550710757E-02
guidesymcheck> mean and sd:         0.3517562624        0.3295402498 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.3519267915        1.3519267915       -3.6985501728
       6        1.9467725669        1.9467725669       -2.8280643778
guidesymcheck> suggest replacing atom        6 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29792 E=     -119.5535840237 steps=   56 RMS= 0.72529E-02                               t=     1808.1
guidesymcheck> suggest replacing atom       42 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29793 E=     -119.4576001954 steps=   49 RMS= 0.70767E-02                               t=     1808.1
guidesymcheck> mean and sd:         0.3688306424        0.3579311513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.1897671724        2.4433763701       -3.6626207320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29794 E=    -119.439133500243     steps=  164 RMS= 0.77757E-02 Markov E=    -120.595252363504     t=     1808.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29795 E=    -119.752945392830     steps=  114 RMS= 0.75629E-02 Markov E=    -120.595252363504     t=     1808.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29796 E=    -120.205554939216     steps=  123 RMS= 0.61857E-02 Markov E=    -120.595252363504     t=     1808.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29797 E=    -120.572595492032     steps=  172 RMS= 0.71079E-02 Markov E=    -120.595252363504     t=     1808.4
guidesymopt> initial guidesym value for identity orientation=    -20.34645233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27818940    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27818940     iterations=    13 aa     0.579463        -2.29562         1.18243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48906429     iterations=    18 aa    -0.645469        -3.01656        0.228726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48906429     iterations=    23 aa     0.927341E-01    0.154642         1.84735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38375652     iterations=    10 aa     0.173569E-01     3.31694       -0.820001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38782122     iterations=    13 aa     -1.14057       -0.975044         1.05410    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80059270     iterations=    12 aa     0.533275        -1.03604         1.77344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26547777     iterations=     9 aa     0.226936         1.86269        0.909047    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27818940     iterations=    11 aa     0.754219        0.718742       -0.134931E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27818940     iterations=    24 aa     -1.60269        -1.35783       -0.712919E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43961196     iterations=    11 aa    -0.169231         2.87887        0.422688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14842270     iterations=     8 aa     0.198929       -0.600438        -1.88049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07095675     iterations=    13 aa    -0.308467        -1.82751        -1.54371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43961196     iterations=     9 aa     0.165086         2.85282        0.377737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55885256     iterations=    10 aa      1.21382         1.39760       -0.979461    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27818940     iterations=    12 aa      1.17880       -0.213292        -1.68732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53418338     iterations=     4 aa     -1.04173       -0.408117        0.774615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38782122     iterations=    10 aa      1.51411        0.941799        0.720356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02491212     iterations=    18 aa     -1.27509       -0.226492         1.83681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02491212     iterations=    14 aa     -1.01044        0.487721        0.743481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43961196     iterations=    13 aa      2.57299        -1.50532       -0.528051    
guidesymopt> BEST orientation guidesym value     -21.27818940     for aa     0.7542187341        0.7187420838       -0.1349308520E-02 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5725955     RMS=    0.7107889807E-02
guidesymcheck> mean and sd:         0.3793419773        0.3386932756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.8361441113        1.8361441113       -3.4379610854
guidesymcheck> mean and sd:         0.3538700597        0.2619285178 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29798 E=    -119.387275337297     steps=  115 RMS= 0.62647E-02 Markov E=    -120.572595492032     t=     1808.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29799 E=    -119.770013474457     steps=   87 RMS= 0.77468E-02 Markov E=    -120.572595492032     t=     1808.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29800 E=    -119.182489986823     steps=  123 RMS= 0.79243E-02 Markov E=    -120.572595492032     t=     1808.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29801 E=    -118.584257742048     steps=   95 RMS= 0.58079E-02 Markov E=    -120.572595492032     t=     1808.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29802 E=    -121.073879890200     steps=  144 RMS= 0.70357E-02 Markov E=    -120.572595492032     t=     1808.8
guidesymopt> initial guidesym value for identity orientation=    -20.12803936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73895771    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35073000     iterations=    10 aa      1.37553         1.64501        0.941316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22712150     iterations=    17 aa     -2.91644        0.759251        0.977288    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77002905     iterations=    10 aa     0.569451         1.14207        -2.13297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69126474     iterations=     8 aa    -0.712706       -0.910316        -2.30509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28599609     iterations=     9 aa     -2.16571       -0.787622         1.96430    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20691106     iterations=    17 aa     -2.05395         1.73474        -1.47955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55763274     iterations=    17 aa    -0.729376        0.641968        0.783460    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20691106     iterations=     8 aa    -0.116105        -2.25230        0.825662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35186897     iterations=    10 aa     0.815745         1.37240       -0.498754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30115851     iterations=    15 aa      2.78718        0.543209       -0.200713    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20691106     iterations=    13 aa     -1.54368         2.55077        -1.59440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42800868     iterations=    21 aa     0.402380         2.24758        -2.27954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40418221     iterations=    12 aa    -0.182802        -1.06328         2.80409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25584486     iterations=    10 aa     0.921154       -0.856445       -0.666217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77002905     iterations=    11 aa      1.52428         2.63642         1.60994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46166864     iterations=    10 aa    -0.236945         1.69830        0.240087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37525447     iterations=     9 aa    -0.967663E-02    0.706021         2.20240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55763274     iterations=     8 aa    -0.233585        0.919910       -0.325099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27351985     iterations=    12 aa     -1.11710        -1.48940        -1.56851    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20691106     iterations=    11 aa     -1.29992        0.990354         2.93770    
guidesymopt> BEST orientation guidesym value     -21.20691106     for aa     -1.543675037         2.550768666        -1.594404490     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0738799     RMS=    0.7035677729E-02
guidesymcheck> mean and sd:         0.3705776540        0.2773633348 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3797822459        0.2971514753 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3174805422        1.4903993911       -3.9175483897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29803 E=    -119.616373015242     steps=  132 RMS= 0.77933E-02 Markov E=    -121.073879890200     t=     1808.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29804 E=    -119.717054819346     steps=   72 RMS= 0.62456E-02 Markov E=    -121.073879890200     t=     1808.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29805 E=    -120.611434477665     steps=   76 RMS= 0.64026E-02 Markov E=    -121.073879890200     t=     1809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29806 E=    -120.574125064670     steps=   66 RMS= 0.34801E-02 Markov E=    -121.073879890200     t=     1809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29807 E=    -119.859634315473     steps=   64 RMS= 0.76722E-02 Markov E=    -121.073879890200     t=     1809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29808 E=    -120.976045862182     steps=  103 RMS= 0.74176E-02 Markov E=    -121.073879890200     t=     1809.1
guidesymopt> initial guidesym value for identity orientation=    -20.04644593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46295100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53186000     iterations=    16 aa     0.409955       -0.824428       -0.615567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77818520     iterations=    20 aa    -0.646783        0.793739       -0.150322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53186000     iterations=     7 aa     0.406879       -0.826376       -0.622861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62897172     iterations=     8 aa     0.439609         1.58836       -0.434892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53186000     iterations=    13 aa     -2.13034        -1.72443         1.32400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28107744     iterations=    11 aa    -0.288908        0.200387         2.64070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18579408     iterations=     8 aa     -1.47805         1.07895        -1.11159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77818520     iterations=    11 aa     0.512946        -2.12220       -0.618434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28107744     iterations=    15 aa     0.465188E-01    0.254427        0.367465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67579803     iterations=    18 aa    -0.364758         2.49824        0.931456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77818520     iterations=    10 aa     0.651753E-01     1.13611        -1.48743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77818520     iterations=     8 aa    -0.379407E-01     1.11180        -1.32501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20711159     iterations=    11 aa     -2.64997        0.185093       -0.373241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27097437     iterations=     9 aa      2.81246       -0.565161       -0.316705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21533787     iterations=     6 aa     -1.84768        0.723584         2.10880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53186000     iterations=     7 aa     -2.33602        0.202037        0.727343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77818520     iterations=    15 aa     0.992973E-01    -2.23803       -0.830780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67579803     iterations=    15 aa      1.14976        -2.94889        -1.31163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18266652     iterations=    14 aa      1.80989       -0.761860       -0.639351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37543056     iterations=    16 aa    -0.797873        0.613883        0.867936    
guidesymopt> BEST orientation guidesym value     -21.46295100     for aa     -2.161805337       -0.5397820296       -0.6842382063     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9760459     RMS=    0.7417588328E-02
guidesymcheck> mean and sd:         0.3444284215        0.2757327854 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3477453005        0.2951198765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4196756354        1.7277040515       -3.5380372643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29809 E=    -119.891172111889     steps=   98 RMS= 0.71334E-02 Markov E=    -120.976045862182     t=     1809.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29810 E=    -119.882751088152     steps=  124 RMS= 0.65099E-02 Markov E=    -120.976045862182     t=     1809.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29811 E=    -120.976563070825     steps=   63 RMS= 0.67370E-02 Markov E=    -120.976045862182     t=     1809.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29812 E=    -120.986532472911     steps=  111 RMS= 0.47939E-02 Markov E=    -120.976563070825     t=     1809.4
guidesymopt> initial guidesym value for identity orientation=    -20.27705608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35666430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46015561     iterations=    13 aa     0.721514         1.57709       -0.762423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41441601     iterations=     9 aa    -0.605255        -1.46735        -2.00858    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.35666430     iterations=     8 aa     0.766544        0.669094       -0.104949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36896466     iterations=     9 aa    -0.136217E-02    0.107013        -2.09636    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35666430     iterations=     8 aa    -0.427908         1.17878         2.04799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56962034     iterations=    20 aa     0.362834E-01    -1.05682         1.22932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45343860     iterations=    17 aa     0.202240        -2.52813        0.511292    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55217104     iterations=     9 aa      1.38762         2.27962        0.931479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69775989     iterations=    13 aa     -1.66878        -2.08895        -1.43355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45343860     iterations=    12 aa     0.892014       -0.332728        -2.65519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68865263     iterations=    13 aa    -0.480765        0.788244       -0.839082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54840224     iterations=    12 aa     -1.21165        0.205825         1.34755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30321239     iterations=     8 aa    -0.516241        -1.31393        -1.44231    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35666430     iterations=     9 aa    -0.837184        -1.99211        0.466585    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.35666430     iterations=    12 aa     0.703882        -2.30527         1.19237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41441601     iterations=     9 aa     -1.80400        0.628749        0.575485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61467026     iterations=    13 aa     0.396234         2.37628        -1.08796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55217104     iterations=     8 aa      2.11110         1.32590        0.591083    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54840224     iterations=     8 aa     -1.90090        -1.73400        -1.61207    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35666430     iterations=    13 aa     -1.70459        -1.27496       -0.157278    
guidesymopt> BEST orientation guidesym value     -21.35666430     for aa     -2.170119156       -0.3972600488       -0.6883052578     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9865325     RMS=    0.4793878116E-02
guidesymcheck> mean and sd:         0.3703224961        0.2937775287 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3898030383        1.3898030383       -3.1171241323
guidesymcheck> mean and sd:         0.3799913979        0.3244269859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6652881023        1.8780363008       -3.8234899652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29813 E=    -119.992253038886     steps=   72 RMS= 0.66676E-02 Markov E=    -120.986532472911     t=     1809.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29814 E=    -120.905692606980     steps=   73 RMS= 0.68459E-02 Markov E=    -120.986532472911     t=     1809.5
guidesymopt> initial guidesym value for identity orientation=    -20.21693839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38263242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54647846     iterations=    12 aa      1.98960        0.965348       -0.525008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37996807     iterations=    12 aa    -0.200011        -1.63875       -0.253074    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31370190     iterations=    18 aa     -2.24192       -0.172805E-01   -0.850307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41808758     iterations=    15 aa     -1.17684         1.82727       -0.281259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38263242     iterations=     7 aa     0.134903       -0.118942        -1.47541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35563796     iterations=    13 aa    -0.382000E-01    -1.20143         1.79220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38263242     iterations=     9 aa     -2.93998       -0.481761        0.354917E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54647846     iterations=    11 aa    -0.758634E-01    -1.02979         1.06816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69452431     iterations=    13 aa      2.18046       -0.464404        0.676411    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31370190     iterations=    19 aa    -0.349376        -2.19061        0.773748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69452431     iterations=    14 aa     -1.86922        -1.98008        -1.47430    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48542124     iterations=     9 aa    -0.648527        0.406690       -0.873333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29688948     iterations=    17 aa      2.28664        0.360806        -1.94135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29688948     iterations=    12 aa    -0.466787        -1.35353       -0.654238    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31370190     iterations=    15 aa    -0.138676         1.17349         1.69610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31794804     iterations=    15 aa    -0.633352         1.45059        0.833163    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31370190     iterations=    22 aa     -1.27498        -1.69666        0.215132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54647846     iterations=    13 aa    -0.539946         2.28438        0.970889    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31370190     iterations=    11 aa      1.73722        -2.06425         1.51947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54647846     iterations=     9 aa     0.188728         2.22991        0.645866    
guidesymopt> BEST orientation guidesym value     -21.31370190     for aa      1.737216198        -2.064254789         1.519468682     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9056926     RMS=    0.6845883622E-02
guidesymcheck> mean and sd:         0.3433838374        0.2597556554 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2293512594        1.2293512594       -3.1221363289
guidesymcheck> mean and sd:         0.3691123113        0.3085895421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5106772169        1.8207257681       -3.8579351506
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29815 E=    -119.926797113693     steps=   97 RMS= 0.56850E-02 Markov E=    -120.905692606980     t=     1809.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29816 E=    -120.905312896072     steps=   68 RMS= 0.72118E-02 Markov E=    -120.905692606980     t=     1809.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29817 E=    -120.990149674443     steps=   57 RMS= 0.79037E-02 Markov E=    -120.905312896072     t=     1809.6
guidesymopt> initial guidesym value for identity orientation=    -20.16722506    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62029849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48678610     iterations=     8 aa      2.15945        -1.11464       -0.335907    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38037054     iterations=    16 aa      1.15530       -0.567054        -2.14393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52058510     iterations=     8 aa    -0.904982        0.378309        -2.08646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62029849     iterations=    12 aa    -0.159774        -2.33059       -0.951193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44267158     iterations=    10 aa    -0.766111        0.923600        -1.13924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48157955     iterations=     7 aa      1.66683        0.876474         1.24233    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38037054     iterations=    15 aa     0.448654        -2.32414         1.12657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22996437     iterations=     9 aa      1.30560         2.10884       -0.819964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42599639     iterations=    13 aa     0.266310E-02     1.51651       -0.718571E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41991626     iterations=    10 aa      1.38742       -0.100664E-01    -2.23263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17463535     iterations=    10 aa    -0.350665       -0.284788        -1.69952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17463535     iterations=     8 aa     -1.46809         2.37486        0.308832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44892602     iterations=    18 aa    -0.343814E-01    0.279097         3.23669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15601601     iterations=     9 aa     0.103893       -0.211846         3.03090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42599639     iterations=    16 aa      1.66367       -0.881866         1.53761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42599639     iterations=    19 aa    -0.431570        -1.58884       -0.473041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18592207     iterations=     9 aa     0.814367E-01    -1.08464       -0.438007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34878450     iterations=    15 aa      1.17068        -1.31445        -1.17395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66812226     iterations=    37 aa     -2.35157        -1.98837        -1.47020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66812226     iterations=    23 aa     0.838973        -2.14665       -0.685192    
guidesymopt> BEST orientation guidesym value     -21.38037054     for aa     0.4486536464        -2.324141711         1.126568587     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9901497     RMS=    0.7903700615E-02
guidesymcheck> mean and sd:         0.3353363202        0.2539513314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2561635710        1.2561635710       -3.1300360215
guidesymcheck> mean and sd:         0.3701776807        0.3259258897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6225424757        1.8776561456       -3.7908275613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29818 E=    -119.071290024529     steps=  121 RMS= 0.71982E-02 Markov E=    -120.990149674443     t=     1809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29819 E=    -120.992841871605     steps=   70 RMS= 0.79755E-02 Markov E=    -120.990149674443     t=     1809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29820 E=    -120.735133260474     steps=   90 RMS= 0.77997E-02 Markov E=    -120.992841871605     t=     1809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29821 E=    -119.079235086238     steps=  101 RMS= 0.59727E-02 Markov E=    -120.992841871605     t=     1809.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29822 E=    -120.422202886743     steps=   81 RMS= 0.72740E-02 Markov E=    -120.992841871605     t=     1810.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29823 E=    -120.991034565280     steps=   63 RMS= 0.44993E-02 Markov E=    -120.992841871605     t=     1810.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29824 E=    -120.140956311427     steps=  137 RMS= 0.50326E-02 Markov E=    -120.991034565280     t=     1810.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29825 E=    -120.990157053133     steps=   69 RMS= 0.71325E-02 Markov E=    -120.991034565280     t=     1810.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29826 E=    -120.663740713674     steps=   74 RMS= 0.76524E-02 Markov E=    -120.990157053133     t=     1810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29827 E=    -119.955878125691     steps=   99 RMS= 0.70313E-02 Markov E=    -120.990157053133     t=     1810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29828 E=    -120.270978940946     steps=   77 RMS= 0.72127E-02 Markov E=    -120.990157053133     t=     1810.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29829 E=    -120.305370045294     steps=   64 RMS= 0.79519E-02 Markov E=    -120.990157053133     t=     1810.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29830 E=    -119.852040456137     steps=   71 RMS= 0.71686E-02 Markov E=    -120.990157053133     t=     1810.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29831 E=    -120.528966262880     steps=   51 RMS= 0.62217E-02 Markov E=    -120.990157053133     t=     1810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29832 E=    -120.990302830488     steps=   79 RMS= 0.52440E-02 Markov E=    -120.990157053133     t=     1810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29833 E=    -120.535094984601     steps=   80 RMS= 0.36881E-02 Markov E=    -120.990302830488     t=     1810.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29834 E=    -120.990768094994     steps=   76 RMS= 0.61916E-02 Markov E=    -120.990302830488     t=     1810.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29835 E=    -120.107512509237     steps=   78 RMS= 0.52197E-02 Markov E=    -120.990768094994     t=     1810.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29836 E=    -120.995292559563     steps=   70 RMS= 0.75305E-02 Markov E=    -120.990768094994     t=     1810.6
guidesymopt> initial guidesym value for identity orientation=    -20.17709302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29366086    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26771218     iterations=     9 aa    -0.839546       -0.868448        -2.28812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49871982     iterations=    19 aa     -1.56987         1.13858         1.28578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20035795     iterations=     6 aa     0.262968         1.54729       -0.803525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29489182     iterations=    13 aa      1.99697       -0.705047        -1.36830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27203089     iterations=    15 aa     -1.30893         1.32210       -0.380084E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27203089     iterations=     8 aa     -1.34178         1.28850       -0.297290E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18368718     iterations=    17 aa     -1.35395         1.65745         1.47558    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29366086     iterations=    16 aa     -1.67771        -1.30151       -0.132650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55584392     iterations=    15 aa     -2.71600         1.16102         1.57122    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55584392     iterations=     6 aa      2.40218       -0.306123        -1.16212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44966438     iterations=     8 aa     0.689000         1.01305         2.84544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61887602     iterations=    11 aa     0.743171E-01    -2.44319        -1.00373    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29366086     iterations=     9 aa     0.655629        0.784993        0.188472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48250185     iterations=    14 aa    -0.124329         2.54147        0.860158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71578949     iterations=     8 aa     -1.78685        -2.00879        -1.47774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48264283     iterations=    15 aa     0.852880         2.33873        0.499819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15966304     iterations=     6 aa     -1.22955        -1.22380        0.793462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44966438     iterations=     8 aa     0.736543       -0.349277        0.246849    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29366086     iterations=    15 aa     0.300819         1.02028        0.931329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54503036     iterations=     7 aa      1.87871        -1.59926       -0.532410    
guidesymopt> BEST orientation guidesym value     -21.29366086     for aa     -1.270320346        -1.705074663        0.1884595484     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9952926     RMS=    0.7530462315E-02
guidesymcheck> mean and sd:         0.3461613002        0.2596847975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3117068035        1.3117068035       -3.1161320730
guidesymcheck> mean and sd:         0.3659589611        0.3184481883 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.8961373763        2.1167937105       -3.8380477542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29837 E=    -120.992956581754     steps=   71 RMS= 0.66525E-02 Markov E=    -120.995292559563     t=     1810.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29838 E=    -121.002791795080     steps=  118 RMS= 0.63454E-02 Markov E=    -120.992956581754     t=     1810.7
guidesymopt> initial guidesym value for identity orientation=    -19.95230737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11447694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23103212     iterations=    10 aa     -1.75660       -0.482820        -2.16143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14914570     iterations=     7 aa    -0.394856        0.771134         2.73820    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11447694     iterations=    12 aa     -1.20778        -1.77380        0.209637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21408589     iterations=    16 aa      1.27203         1.70923         1.78421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24817550     iterations=     5 aa      1.87158         1.42887         1.11453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25650917     iterations=    11 aa     0.179044       -0.867162E-01    -1.45641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14161589     iterations=    10 aa      2.37518       -0.671088        -1.20012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21408589     iterations=     8 aa      1.22606         1.77462         1.82330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40625085     iterations=    17 aa    -0.363381        -1.08054        -2.61875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91019727     iterations=    14 aa     -1.08744         1.37920         1.57418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98620619     iterations=    14 aa     -2.22367        -1.28693        -1.50713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23155211     iterations=    12 aa      1.26181         1.31934        -1.24846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40625085     iterations=    14 aa     -1.65470         1.66856       -0.307999    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11447694     iterations=    14 aa     -1.42897        -1.59183        0.532279E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40625085     iterations=    10 aa     0.778245       -0.246099        0.327841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21408589     iterations=    15 aa    -0.450054         1.55867        -1.49112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24728265     iterations=     9 aa      1.99084        -1.18895        0.655126E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11447694     iterations=    16 aa     -2.12092       -0.589743       -0.602409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40625085     iterations=    19 aa     -1.27606         2.02022       -0.517340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14407187     iterations=     6 aa     -1.48637       -0.386247        0.562380    
guidesymopt> BEST orientation guidesym value     -21.11447694     for aa     -1.207779903        -1.773804631        0.2096368008     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0027918     RMS=    0.6345370562E-02
guidesymcheck> mean and sd:         0.4002819375        0.3561835891 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.0548874411        2.0548874411       -3.2261530155
guidesymcheck> mean and sd:         0.4021181078        0.3648409378 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5215497788        2.2276556139       -3.7839969239
      24        1.8716513272        2.0538841338       -3.9444006269
guidesymcheck> suggest replacing atom       24 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29839 E=     -120.9919272445 steps=   64 RMS= 0.75135E-02                               t=     1810.8
guidesymcheck> suggest replacing atom       14 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29840 E=     -119.4870621809 steps=   81 RMS= 0.73956E-02                               t=     1810.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29841 E=    -119.868554835135     steps=   79 RMS= 0.42609E-02 Markov E=    -121.002791795080     t=     1810.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29842 E=    -120.991040818368     steps=   59 RMS= 0.70691E-02 Markov E=    -121.002791795080     t=     1810.9
guidesymopt> initial guidesym value for identity orientation=    -19.96243612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13779078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99919270     iterations=    10 aa      1.94956       -0.995978        0.841596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43781654     iterations=     9 aa     -1.98718        -1.76014         1.07454    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85859939     iterations=    10 aa      1.47161        0.832912        0.331750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15892402     iterations=     8 aa      1.49967        0.816481        0.915530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21802858     iterations=    19 aa     0.269609       -0.788547         2.26781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03223565     iterations=    10 aa    -0.584889         2.24046       -0.124988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37473090     iterations=    16 aa      2.32105        0.541324         1.11751    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13779078     iterations=    11 aa      1.12985       -0.801639        -2.48642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41423892     iterations=    11 aa    -0.294479         1.32349         2.42076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92123078     iterations=    10 aa    -0.851217        -1.40224       -0.309925    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13779078     iterations=    11 aa     0.956057        0.384007       -0.735899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15526235     iterations=     7 aa      1.99106       -0.426163        -1.22909    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25465718     iterations=    15 aa    -0.566637        -1.38678         2.68079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37473090     iterations=    14 aa    -0.964513        0.372834        0.771464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23686650     iterations=     7 aa     0.155376         2.46165        0.488072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26539606     iterations=    16 aa    -0.623658         1.66536        0.427664    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41423892     iterations=    18 aa    -0.793159E-01     3.14336        -1.58440    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15892402     iterations=    15 aa    -0.831536         1.51451        -1.50082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01378705     iterations=    12 aa     -1.46719       -0.996389        0.653373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97555932     iterations=     7 aa      3.06353       -0.102170       -0.335241    
guidesymopt> BEST orientation guidesym value     -21.13779078     for aa     0.9560565416        0.3840069197       -0.7358992892     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9910408     RMS=    0.7069138554E-02
guidesymcheck> mean and sd:         0.3960963552        0.3659555863 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.5204033584        1.5204033584       -3.8091376970
      24        1.9168205956        1.9168205956       -3.9241376922
guidesymcheck> suggest replacing atom       24 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29843 E=     -120.4957713682 steps=   59 RMS= 0.77918E-02                               t=     1811.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29844 E=     -119.5395097937 steps=   73 RMS= 0.51307E-02                               t=     1811.0
guidesymcheck> mean and sd:         0.3987531548        0.3481602091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9136885334        2.1151570708       -3.1035916484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29845 E=    -119.249835891845     steps=  108 RMS= 0.55897E-02 Markov E=    -120.991040818368     t=     1811.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29846 E=    -120.429962456126     steps=   83 RMS= 0.73654E-02 Markov E=    -120.991040818368     t=     1811.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29847 E=    -120.283094972694     steps=  104 RMS= 0.79448E-02 Markov E=    -120.991040818368     t=     1811.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29848 E=    -119.425230820310     steps=  134 RMS= 0.73015E-02 Markov E=    -120.991040818368     t=     1811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29849 E=    -119.632574296506     steps=   75 RMS= 0.72251E-02 Markov E=    -120.991040818368     t=     1811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29850 E=    -120.622257657806     steps=   79 RMS= 0.36731E-02 Markov E=    -120.991040818368     t=     1811.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29851 E=    -120.181303751954     steps=  153 RMS= 0.74237E-02 Markov E=    -120.991040818368     t=     1811.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29852 E=    -120.410648048534     steps=   78 RMS= 0.67158E-02 Markov E=    -120.991040818368     t=     1811.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29853 E=    -120.916084910470     steps=  101 RMS= 0.78849E-02 Markov E=    -120.991040818368     t=     1811.6
guidesymopt> initial guidesym value for identity orientation=    -19.90316897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06270154    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06270154     iterations=    11 aa     -2.16248         1.36872        -1.38337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08782146     iterations=     7 aa    -0.294552E-01    -1.46631         1.42185    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06270154     iterations=    13 aa    -0.902351         1.13756         2.59693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16806854     iterations=    12 aa    -0.994773         2.42647        0.857550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20562278     iterations=    11 aa    -0.376764        -1.42690       -0.575609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38834338     iterations=    16 aa    -0.405003E-01    -1.00294        -2.04983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12210637     iterations=    14 aa      1.54101       -0.519264       -0.332561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20658285     iterations=    10 aa     0.558646        -2.09885         1.73153    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06270154     iterations=    20 aa      1.11399       -0.890489        -2.54052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35055583     iterations=    22 aa    -0.295039E-01     1.10795        -1.33012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20562278     iterations=    10 aa      2.04771        0.671594        -1.86229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15346990     iterations=    24 aa    -0.630698        0.552240       -0.572695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19011994     iterations=    15 aa    -0.568214       -0.313364       -0.355024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89494773     iterations=     7 aa     0.793894       -0.426161         1.37530    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06270154     iterations=     7 aa     -1.42092        -1.58283        0.868754E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38834338     iterations=     7 aa     -2.35358        0.177764        0.435436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10136740     iterations=    16 aa    -0.177288        -1.99314        -1.73351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03873791     iterations=    12 aa    -0.428129        0.379350E-01   -0.635010    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06270154     iterations=    13 aa     -2.24310       -0.107881       -0.822057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90353016     iterations=    12 aa     -1.45602        0.671859         1.31951    
guidesymopt> BEST orientation guidesym value     -21.06270154     for aa     -2.243104759       -0.1078813438       -0.8220566553     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9160849     RMS=    0.7884874947E-02
guidesymcheck> mean and sd:         0.3895987471        0.3332132247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7257282969        1.7257282969       -3.2439298976
guidesymcheck> mean and sd:         0.3931117587        0.3723274504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.0012716720        2.3224241148       -3.6727009004
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29854 E=    -120.892342668809     steps=  117 RMS= 0.77664E-02 Markov E=    -120.916084910470     t=     1811.7
guidesymopt> initial guidesym value for identity orientation=    -20.08758297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30298132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36268564     iterations=    16 aa      1.67820         1.11206        -1.41559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46879375     iterations=    16 aa     -2.37010         1.93250         1.31680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25326015     iterations=    14 aa     0.471637        -1.95020        -1.80781    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25326015     iterations=    10 aa     -1.51198       -0.253962        0.402579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04015953     iterations=    10 aa     0.234627E-01    0.676138        -1.03472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46879375     iterations=    21 aa      1.75603         1.49891        0.549299E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58281476     iterations=    13 aa     0.892003        0.509792         2.03390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46879375     iterations=    14 aa      2.20198        0.762601       -0.323891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37639185     iterations=    11 aa    -0.807389        0.470727       -0.101985E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46879375     iterations=    17 aa     0.911197         2.18550        0.523513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46879375     iterations=    19 aa     0.489166        -1.02755         2.51528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46879375     iterations=    21 aa    -0.235367         2.52485        0.951121    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36268564     iterations=     8 aa     -2.02767       -0.120512E-01    -2.45493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25326015     iterations=     8 aa      1.60095       -0.268541       -0.123949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37639185     iterations=    13 aa    -0.795937        0.490076       -0.547569E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30298132     iterations=    12 aa     -2.32848        0.495529        -1.09783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07797427     iterations=    20 aa      1.91513        -1.12636        0.796604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11465773     iterations=     9 aa      1.08682         1.06798        0.951880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58281476     iterations=    14 aa     0.418179         2.56581        -1.06858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46879375     iterations=    14 aa    -0.215454       -0.870644         1.26681    
guidesymopt> BEST orientation guidesym value     -21.30298132     for aa     -2.328483372        0.4955290145        -1.097831908     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8923427     RMS=    0.7766354480E-02
guidesymcheck> mean and sd:         0.3769554311        0.3558106121 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.5020978695        1.5020978695       -3.5971783049
      42        1.9045116327        1.9045116327       -3.2952100359
guidesymcheck> suggest replacing atom       42 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29855 E=     -120.4253426462 steps=  131 RMS= 0.67466E-02                               t=     1811.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29856 E=     -119.8385413470 steps=   55 RMS= 0.66029E-02                               t=     1811.8
guidesymcheck> mean and sd:         0.3720166328        0.3499880772 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.4337235376        1.7905949329       -3.5394638876
      24        1.8542797756        2.0487669969       -3.7934974906
guidesymcheck> suggest replacing atom       24 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29857 E=     -119.6098625537 steps=   38 RMS= 0.76747E-02                               t=     1811.8
guidesymcheck> suggest replacing atom       27 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29858 E=     -120.3788246917 steps=   61 RMS= 0.48855E-02                               t=     1811.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29859 E=    -119.645832922868     steps=   78 RMS= 0.75993E-02 Markov E=    -120.892342668809     t=     1811.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29860 E=    -120.297633550101     steps=   81 RMS= 0.68191E-02 Markov E=    -120.892342668809     t=     1811.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29861 E=    -119.202801034901     steps=   74 RMS= 0.67870E-02 Markov E=    -120.892342668809     t=     1812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29862 E=    -119.795964161490     steps=   62 RMS= 0.68241E-02 Markov E=    -120.892342668809     t=     1812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29863 E=    -120.892194376030     steps=   65 RMS= 0.73000E-02 Markov E=    -120.892342668809     t=     1812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29864 E=    -120.893326583488     steps=   54 RMS= 0.76525E-02 Markov E=    -120.892194376030     t=     1812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29865 E=    -120.402869276657     steps=   76 RMS= 0.70539E-02 Markov E=    -120.893326583488     t=     1812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29866 E=    -120.052514696045     steps=  110 RMS= 0.79118E-02 Markov E=    -120.893326583488     t=     1812.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29867 E=    -120.892590825078     steps=   70 RMS= 0.79967E-02 Markov E=    -120.893326583488     t=     1812.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29868 E=    -120.634663871877     steps=   79 RMS= 0.73810E-02 Markov E=    -120.892590825078     t=     1812.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29869 E=    -120.321023391473     steps=  124 RMS= 0.70689E-02 Markov E=    -120.892590825078     t=     1812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29870 E=    -120.172061430649     steps=   84 RMS= 0.78103E-02 Markov E=    -120.892590825078     t=     1812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29871 E=    -120.491735300407     steps=  138 RMS= 0.65616E-02 Markov E=    -120.892590825078     t=     1812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29872 E=    -120.130756893602     steps=   64 RMS= 0.61993E-02 Markov E=    -120.892590825078     t=     1812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29873 E=    -120.692037945476     steps=   57 RMS= 0.57117E-02 Markov E=    -120.892590825078     t=     1812.6
guidesymopt> initial guidesym value for identity orientation=    -20.24376357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47040325    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53428863     iterations=     8 aa      2.34282       -0.442186E-01    -1.14923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47040325     iterations=     8 aa     0.205691        0.836841E-02    0.754268    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69183222     iterations=     5 aa     0.741885        -2.02610       -0.489672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17314952     iterations=     8 aa     0.747511        0.319133         2.75867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38144684     iterations=    15 aa    -0.950744        -1.32971        -1.43448    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58159121     iterations=    15 aa    -0.934320        0.501863        -2.08960    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69183222     iterations=    15 aa      2.30425        0.695763         1.20325    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24674823     iterations=    12 aa     0.984478        0.395299       -0.695761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22818677     iterations=    10 aa      2.67039         1.10053        0.799399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15376599     iterations=    12 aa     0.128459         1.72325        0.336732    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24674823     iterations=     6 aa      1.07769        -1.12569        -2.73131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17314952     iterations=    19 aa     0.743669        0.660598         3.35094    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24674823     iterations=    14 aa      1.14884       -0.841089        -2.45800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17314952     iterations=    12 aa     0.747252        0.316321         2.75294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32340881     iterations=    10 aa     -1.04113         1.57243        0.141650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56023705     iterations=     6 aa    -0.805690       -0.894661         2.47798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24937629     iterations=    13 aa      2.74181        0.172084       -0.174198E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30944341     iterations=    12 aa     0.630471E-01     2.19871         2.08583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73113888     iterations=    14 aa     0.865110         2.55058        -1.15211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53202401     iterations=     9 aa      1.50886         1.31803        -1.19240    
guidesymopt> BEST orientation guidesym value     -21.24674823     for aa     0.9844783061        0.3952992470       -0.6957610875     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6920379     RMS=    0.5711711438E-02
guidesymcheck> mean and sd:         0.3902323751        0.3793350527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.1645148573        2.1645148573       -3.5797764549
guidesymcheck> mean and sd:         0.3714037282        0.3249223977 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.4659584817        1.8227554882       -3.7887785052
      24        1.4759292017        3.6404440590       -3.5797764549
guidesymcheck> suggest replacing atom       24 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29874 E=     -119.6322607209 steps=   69 RMS= 0.78095E-02                               t=     1812.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29875 E=     -119.8557855439 steps=   53 RMS= 0.76494E-02                               t=     1812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29876 E=    -120.493791628163     steps=   90 RMS= 0.77912E-02 Markov E=    -120.692037945476     t=     1812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29877 E=    -120.659284732979     steps=   64 RMS= 0.71739E-02 Markov E=    -120.692037945476     t=     1812.8
guidesymopt> initial guidesym value for identity orientation=    -20.32205242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74894246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28291417     iterations=    10 aa    -0.300209        0.211038E-01    0.322476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17094616     iterations=    12 aa     0.186939         1.71925        0.302310    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18084175     iterations=     8 aa     -2.09545       -0.542222       -0.623050    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18084175     iterations=    10 aa      1.19660       -0.533447        -2.12880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44065381     iterations=     8 aa     0.333941        -1.42580       -0.108724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33362796     iterations=    10 aa    -0.768274         1.92772        0.102181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79422653     iterations=    10 aa      1.06192        0.350896         1.77618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53223458     iterations=     9 aa     0.836182        -2.51615       -0.893727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44065381     iterations=    15 aa    -0.813370         1.47861        0.310169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73876608     iterations=     7 aa    -0.423640        0.819676       -0.885546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60868504     iterations=    12 aa     0.565476         2.32797        0.707249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45440227     iterations=    13 aa     0.846367        0.635207        0.698115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71683857     iterations=    18 aa      2.41201       -0.598176        -1.13233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41983111     iterations=     7 aa     0.536695E-01     1.76305        0.232409E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60868504     iterations=    15 aa    -0.937258        0.389708        -1.89931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37592377     iterations=    11 aa     -1.14857        -1.18261         1.20047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33362796     iterations=    10 aa      1.40698        0.533246E-01     2.30234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36341350     iterations=    11 aa     0.943630       -0.883303        0.572371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40889744     iterations=    18 aa     0.413799        -1.54936         1.71180    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79422653     iterations=    14 aa     0.976178        0.897771         2.50807    
guidesymopt> BEST orientation guidesym value     -21.18084175     for aa      1.196600079       -0.5334466276        -2.128800260     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6592847     RMS=    0.7173913339E-02
guidesymcheck> mean and sd:         0.4268227787        0.4049563004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0000447336        2.0000447336       -3.5904315354
guidesymcheck> mean and sd:         0.4081780286        0.3661483083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5199964148        1.8962004160       -3.6118902672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29878 E=    -120.157584761769     steps=  111 RMS= 0.73814E-02 Markov E=    -120.659284732979     t=     1812.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29879 E=    -120.941557872067     steps=   84 RMS= 0.76175E-02 Markov E=    -120.659284732979     t=     1812.9
guidesymopt> initial guidesym value for identity orientation=    -19.83405396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80627705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25855046     iterations=    23 aa    -0.778414       -0.552917        0.512292E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19706509     iterations=    11 aa     -1.08927       -0.276379         1.03942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58666671     iterations=    16 aa    -0.777001        -2.28082        -1.21389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98884349     iterations=    14 aa      1.29775        0.518541E-01     1.54556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98993213     iterations=    19 aa     -1.20446         1.50182        0.936640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17392232     iterations=    10 aa    -0.287053       -0.488400E-01    -2.36546    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47193072     iterations=    11 aa     0.388739       -0.747954       -0.646297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26434273     iterations=    11 aa      2.07107        0.182494       -0.561208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11369969     iterations=    17 aa     -2.05599        0.271921         1.20750    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17392232     iterations=    13 aa    -0.220015         2.91371        0.949920E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18457679     iterations=    11 aa     -1.98768       -0.551172        0.238935E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00295293     iterations=    15 aa     -1.20798       -0.924124        -1.26551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47193072     iterations=     9 aa    -0.953474         2.14776       -0.406203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07253839     iterations=    14 aa     -1.25239       -0.587140       -0.642792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18636700     iterations=    15 aa    -0.579576        0.632041        -1.05064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07559732     iterations=    14 aa    -0.282779        0.275749        -1.65412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93554702     iterations=    10 aa      2.01882        0.694379        -2.24498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18636700     iterations=    12 aa    -0.410973        -2.76723        -1.19968    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80627705     iterations=    12 aa     -1.95520       -0.992250       -0.308601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17392232     iterations=     8 aa     0.245203       -0.160604         2.39535    
guidesymopt> BEST orientation guidesym value     -20.80627705     for aa     -1.166177351        -1.856225688        0.3047944402     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9415579     RMS=    0.7617464984E-02
guidesymcheck> mean and sd:         0.4141884970        0.3195175719 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4167271527        0.3475204458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7485622397        1.8372576010       -3.7407017569
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29880 E=    -120.093682775428     steps=  157 RMS= 0.65191E-02 Markov E=    -120.941557872067     t=     1813.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29881 E=    -120.023004772803     steps=   80 RMS= 0.77506E-02 Markov E=    -120.941557872067     t=     1813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29882 E=    -120.333441226593     steps=   70 RMS= 0.64005E-02 Markov E=    -120.941557872067     t=     1813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29883 E=    -120.483426217651     steps=   76 RMS= 0.78380E-02 Markov E=    -120.941557872067     t=     1813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29884 E=    -120.139899867216     steps=   82 RMS= 0.61538E-02 Markov E=    -120.941557872067     t=     1813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29885 E=    -120.298863572428     steps=   83 RMS= 0.74602E-02 Markov E=    -120.941557872067     t=     1813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29886 E=    -120.882845560586     steps=   66 RMS= 0.73526E-02 Markov E=    -120.941557872067     t=     1813.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29887 E=    -120.310428609687     steps=   94 RMS= 0.70346E-02 Markov E=    -120.941557872067     t=     1813.3
guidesymopt> initial guidesym value for identity orientation=    -19.71368705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40772480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74341554     iterations=     7 aa     -2.95362        0.252172        0.598159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92053170     iterations=    14 aa     -1.05793        -1.21684       -0.895550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98921363     iterations=     8 aa     0.861023       -0.706734        0.363501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90748408     iterations=    15 aa     -1.03926        -1.49278         1.63383    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68910179     iterations=    12 aa     0.135163        -2.35854        0.970308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40772480     iterations=    20 aa    -0.832952        0.592148        0.352772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90814549     iterations=    12 aa     -1.34717       -0.764909        -1.80233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67223463     iterations=    12 aa     0.391204        0.359917         2.74186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32624331     iterations=    10 aa     -1.29817         1.92974       -0.175238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32624331     iterations=    11 aa    -0.551325       -0.939384        -2.40473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80014615     iterations=    17 aa      1.33348        -1.39565         2.40616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32624331     iterations=     8 aa     -2.41892        -1.10736         1.09491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22815548     iterations=    14 aa    -0.723742       -0.595107       -0.289483E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67679675     iterations=    16 aa     -1.75677        0.844423       -0.802028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90299965     iterations=     7 aa     0.398630        -3.02505       -0.584008    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68910179     iterations=    11 aa     0.274136        0.979747         1.04254    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68910179     iterations=     9 aa     -2.17501         1.38532        -1.30358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22815548     iterations=    13 aa    -0.890033       -0.342735       -0.621802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92053170     iterations=    23 aa    -0.472387        -1.47345       -0.260627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09015409     iterations=    22 aa     0.391766        -2.48142       -0.684172    
guidesymopt> BEST orientation guidesym value     -20.68910179     for aa     -2.175009073         1.385319581        -1.303583162     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3104286     RMS=    0.7034559941E-02
guidesymcheck> mean and sd:         0.4112894229        0.3478833510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9453318529        1.9453318529       -3.3540721995
guidesymcheck> mean and sd:         0.4315310108        0.4955866587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.6588878874        5.6042197403       -3.3540721995
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29888 E=    -120.992154221745     steps=   56 RMS= 0.77448E-02 Markov E=    -120.310428609687     t=     1813.4
guidesymopt> initial guidesym value for identity orientation=    -19.93786560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22464334    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61914386     iterations=    13 aa    -0.392970       -0.935688        -2.10585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02099263     iterations=    20 aa    -0.527070         3.11560       -0.245504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37777179     iterations=    14 aa      1.83995         1.16065       -0.205685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39344208     iterations=    10 aa      1.71548       -0.887892E-01    0.563790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37777179     iterations=    10 aa     -1.84446         2.06180         1.46383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04031618     iterations=    18 aa     0.983809        -1.35916        0.507288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12828739     iterations=     7 aa      1.99534       -0.126553       -0.104649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16307315     iterations=     7 aa    -0.510574E-01    0.467207        -2.83365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46981401     iterations=    22 aa    -0.853864       -0.820661        0.340599    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05250003     iterations=    16 aa     -2.12636       -0.570887       -0.547900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61914386     iterations=    13 aa     0.589680         2.45684       -0.906978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16307315     iterations=    14 aa    -0.302015       -0.155759        0.998231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46981401     iterations=    23 aa     -1.24864        0.715494E-01    -1.10258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37764315     iterations=    18 aa     -1.12745        -1.91640        0.927733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22284287     iterations=    13 aa    -0.886879         1.67486       -0.644376E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16771609     iterations=    12 aa      1.21486       -0.867821         1.57675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04031618     iterations=    12 aa     0.440786         1.49674       -0.926267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46981401     iterations=    10 aa      1.83033        -1.48954        -1.49831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04031618     iterations=     8 aa      1.60800         1.00949        -1.98765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30088469     iterations=     9 aa      1.18464        -1.79761       -0.810970    
guidesymopt> BEST orientation guidesym value     -21.05250003     for aa     -2.126364282       -0.5708870625       -0.5478996084     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9921542     RMS=    0.7744825170E-02
guidesymcheck> mean and sd:         0.3822565448        0.3094523692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3968196834        0.3489096673 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.4661884951        1.5651363108       -3.3581649785
      18        1.6186388863        1.7899512411       -3.7694372427
guidesymcheck> suggest replacing atom       18 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29889 E=     -120.9913578778 steps=   59 RMS= 0.77817E-02                               t=     1813.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      29890 E=     -120.6109943554 steps=  106 RMS= 0.63512E-02                               t=     1813.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29891 E=    -120.610654705113     steps=   62 RMS= 0.75113E-02 Markov E=    -120.992154221745     t=     1813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29892 E=    -120.294130686053     steps=   82 RMS= 0.66858E-02 Markov E=    -120.992154221745     t=     1813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29893 E=    -120.293665131315     steps=   58 RMS= 0.76074E-02 Markov E=    -120.992154221745     t=     1813.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29894 E=    -120.281851595177     steps=   85 RMS= 0.77458E-02 Markov E=    -120.992154221745     t=     1813.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29895 E=    -120.442806150399     steps=   93 RMS= 0.57206E-02 Markov E=    -120.992154221745     t=     1813.8
guidesymopt> initial guidesym value for identity orientation=    -19.78007204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45873362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99184083     iterations=    11 aa    -0.385266       -0.421860E-02   -0.124660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94741345     iterations=    12 aa      1.38725        0.886212         1.00735    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43608879     iterations=     8 aa     0.933915         2.38609        -1.01373    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32670328     iterations=    24 aa      1.05273        0.864592         2.46311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15292702     iterations=     7 aa    -0.362538        0.928512        -2.11155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07154165     iterations=     8 aa     -1.96675         1.03320       -0.863760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99184083     iterations=    16 aa     -1.25629        -3.01443       -0.567878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22930358     iterations=    21 aa    -0.851189         2.31473         1.53419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03459205     iterations=    12 aa     0.272386       -0.197951         2.13269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16661788     iterations=    14 aa      1.41661         2.03334       -0.880324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03459205     iterations=     9 aa      2.98010        0.549047       -0.400087    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45873362     iterations=    17 aa      2.11473         1.59542         1.37356    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64234672     iterations=    12 aa     0.161547         1.06617         1.23519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94447772     iterations=    16 aa     0.602727         1.68310        0.596935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99058765     iterations=     9 aa      1.86606        0.720826E-02     2.01601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90358876     iterations=     7 aa     -3.22950       -0.519549       -0.150605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45873362     iterations=    12 aa    -0.572350        0.788043       -0.346162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80870453     iterations=     9 aa      1.08407        -1.99022        0.488370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03459205     iterations=     9 aa    -0.374559       -0.413932E-01    -2.63523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86772932     iterations=     7 aa    -0.507665       -0.212882       -0.540056    
guidesymopt> BEST orientation guidesym value     -20.64234672     for aa     0.1615472269         1.066170627         1.235190219     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4428062     RMS=    0.5720621744E-02
guidesymcheck> mean and sd:         0.4578137325        0.3787783382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.8649193600        1.8649193600       -2.9342279331
guidesymcheck> mean and sd:         0.4136964670        0.3079075363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29896 E=    -120.625618860492     steps=   67 RMS= 0.75505E-02 Markov E=    -120.442806150399     t=     1813.8
guidesymopt> initial guidesym value for identity orientation=    -19.90230256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13991471    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28267357     iterations=    18 aa      1.00557        0.763982         2.76827    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81462787     iterations=    13 aa     -1.51323        -1.47937        0.660760E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06266683     iterations=    13 aa     -1.02535        0.822924        -1.21701    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02201723     iterations=    12 aa     0.294178         2.95321        0.457213E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28267357     iterations=    14 aa     0.387136       -0.770873       -0.447621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29480364     iterations=    15 aa      1.03536         1.18238         2.73498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29480364     iterations=    18 aa     0.198789        -1.09978        -1.20075    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81462787     iterations=     7 aa     -2.09789         1.43664        -1.38727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09264516     iterations=    17 aa    -0.746924        0.280765        0.184306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29840598     iterations=    12 aa      1.51330         1.79297        -1.20452    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81462787     iterations=    11 aa     0.668572E-01     1.13062         1.43252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11111209     iterations=    11 aa     -1.86407       -0.412640        -1.79038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85684253     iterations=    12 aa      2.52201        0.241442        -1.83564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28267357     iterations=    11 aa     -1.26934         1.90563       -0.121165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30095256     iterations=    10 aa      1.82660         1.21356       -0.345966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39755296     iterations=    10 aa    -0.559562        0.856444       -0.195414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30095256     iterations=    15 aa     0.100832         2.26244        0.708148    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81462787     iterations=    11 aa     -2.23040       -0.346602E-01   -0.812524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29480364     iterations=    12 aa     -2.04163        -1.56319         1.45074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39755296     iterations=    17 aa      2.31492        0.563825E-01     1.02345    
guidesymopt> BEST orientation guidesym value     -20.81462787     for aa     0.6685716783E-01     1.130622025         1.432519956     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6256189     RMS=    0.7550536651E-02
guidesymcheck> mean and sd:         0.4163387610        0.3293089265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6041884010        1.6041884010       -3.8839248573
guidesymcheck> mean and sd:         0.4161344453        0.3305739285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4306112338        1.4818876105       -3.4676327486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29897 E=    -119.417918272309     steps=  113 RMS= 0.76935E-02 Markov E=    -120.625618860492     t=     1813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29898 E=    -119.459207053415     steps=  172 RMS= 0.72398E-02 Markov E=    -120.625618860492     t=     1814.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29899 E=    -120.626034323907     steps=   67 RMS= 0.56675E-02 Markov E=    -120.625618860492     t=     1814.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29900 E=    -120.124051972150     steps=   90 RMS= 0.60388E-02 Markov E=    -120.626034323907     t=     1814.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29901 E=    -120.666786947361     steps=   97 RMS= 0.79523E-02 Markov E=    -120.626034323907     t=     1814.2
guidesymopt> initial guidesym value for identity orientation=    -20.00527814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59562684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22671394     iterations=    11 aa    -0.415819         1.46856        -1.74207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28704029     iterations=     9 aa     0.401037         2.23733        0.915619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58821351     iterations=    11 aa     -2.46911       -0.358971        0.977276    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98339454     iterations=    10 aa      1.09500        0.271068E-01    -1.25990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17672623     iterations=     9 aa     -1.35532        -1.75476        0.788386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28704029     iterations=     9 aa    -0.958730         1.03982        -2.49798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40478738     iterations=    13 aa     0.135263         1.12028        -1.43536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59562684     iterations=     9 aa     -2.23235        -1.02544         1.18974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19839238     iterations=    13 aa    -0.130394         2.75786        0.939872E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11056424     iterations=     8 aa     -1.48819       -0.324908       -0.999545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22671394     iterations=    13 aa      1.67194         1.12611         1.14066    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98339454     iterations=    16 aa     -1.60488        -1.39438       -0.473592E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10911958     iterations=     8 aa    -0.792798        -1.61026       -0.670475    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98339454     iterations=    14 aa      1.13864       -0.241116        -1.67417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42230040     iterations=    10 aa     0.238765       -0.967538         1.64828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27306029     iterations=     8 aa    -0.497746         1.99399       -0.156247    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98339454     iterations=    10 aa      1.13863       -0.240948        -1.67393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22725110     iterations=    10 aa      2.34020       -0.596586E-01    0.371063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42230040     iterations=     9 aa     0.405917         2.27728        0.491476    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98339454     iterations=     8 aa      1.40552        -2.21380         1.44201    
guidesymopt> BEST orientation guidesym value     -20.98339454     for aa      1.405521711        -2.213795392         1.442005020     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6667869     RMS=    0.7952317637E-02
guidesymcheck> mean and sd:         0.4176592925        0.3640329170 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4026269449        0.3333203445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4051629295        1.6471013365       -3.7251811055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29902 E=    -119.653230071974     steps=   86 RMS= 0.54765E-02 Markov E=    -120.666786947361     t=     1814.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29903 E=    -119.635818590118     steps=  154 RMS= 0.78069E-02 Markov E=    -120.666786947361     t=     1814.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29904 E=    -120.705701422825     steps=   91 RMS= 0.41767E-02 Markov E=    -120.666786947361     t=     1814.4
guidesymopt> initial guidesym value for identity orientation=    -19.97646703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65467407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24979070     iterations=     8 aa      1.61402        -2.13180        -1.54114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07172119     iterations=     7 aa     -1.19431        -1.37142       -0.999365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20096295     iterations=     9 aa      1.71865        0.891887         1.11281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62216452     iterations=    11 aa     -1.85055         1.08749        0.198025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06823088     iterations=     7 aa     0.998278E-03   -0.189178        0.360329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28249325     iterations=    11 aa      1.51113        -1.82695       -0.535157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99086041     iterations=    10 aa    -0.571846         1.91098        -2.16952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03351035     iterations=    10 aa     -1.61340         1.14329        -2.17763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28249325     iterations=    18 aa      1.05648        -2.20169       -0.759191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57646018     iterations=    13 aa     0.175787         2.29107        0.605680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20096295     iterations=    10 aa     -1.35896       -0.491875         1.10731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21165511     iterations=     9 aa     0.573272        -1.32404        0.290257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28512838     iterations=    11 aa     -2.13902        0.705240         1.04415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62216452     iterations=    10 aa     -2.12616        -1.38145         1.32838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15486216     iterations=    12 aa     0.117658       -0.130536        -2.63039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20096295     iterations=    12 aa     -1.34658       -0.563391         1.18697    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98857175     iterations=    25 aa    -0.231275         1.17755         1.88707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13659318     iterations=     7 aa    -0.552094       -0.477874E-02    -2.73136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28512838     iterations=     9 aa     -1.56316         1.42473        0.569503    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98857175     iterations=    28 aa      1.09900       -0.329703E-01    -1.35546    
guidesymopt> BEST orientation guidesym value     -20.98857175     for aa    -0.2312749110         1.177554302         1.887068198     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7057014     RMS=    0.4176741790E-02
guidesymcheck> mean and sd:         0.3976260303        0.3352726989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5890410884        1.5890410884       -3.7453965378
guidesymcheck> mean and sd:         0.4082295034        0.3511680900 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29905 E=    -120.236456714432     steps=  138 RMS= 0.71089E-02 Markov E=    -120.705701422825     t=     1814.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29906 E=    -120.290861708886     steps=   71 RMS= 0.41793E-02 Markov E=    -120.705701422825     t=     1814.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29907 E=    -119.787242697970     steps=   74 RMS= 0.62503E-02 Markov E=    -120.705701422825     t=     1814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29908 E=    -119.976022587066     steps=   63 RMS= 0.66802E-02 Markov E=    -120.705701422825     t=     1814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29909 E=    -119.229223525968     steps=   97 RMS= 0.76940E-02 Markov E=    -120.705701422825     t=     1814.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29910 E=    -119.369309246836     steps=   76 RMS= 0.75990E-02 Markov E=    -120.705701422825     t=     1814.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29911 E=    -119.638991306943     steps=  125 RMS= 0.56337E-02 Markov E=    -120.705701422825     t=     1814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29912 E=    -119.385467305276     steps=   88 RMS= 0.69307E-02 Markov E=    -120.705701422825     t=     1814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29913 E=    -119.376657945815     steps=  130 RMS= 0.68680E-02 Markov E=    -120.705701422825     t=     1814.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29914 E=    -119.559888994908     steps=   96 RMS= 0.62190E-02 Markov E=    -120.705701422825     t=     1815.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29915 E=    -120.452139573204     steps=   89 RMS= 0.66008E-02 Markov E=    -120.705701422825     t=     1815.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29916 E=    -120.701930503104     steps=   57 RMS= 0.79287E-02 Markov E=    -120.705701422825     t=     1815.1
guidesymopt> initial guidesym value for identity orientation=    -20.00193814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69439021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09651157     iterations=    15 aa      1.55124        0.735653        -1.74616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07963228     iterations=    11 aa      1.29441         1.19180         1.24640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01122269     iterations=     9 aa     0.579826         1.88250         1.60374    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44783495     iterations=     9 aa    -0.902032       -0.114360         1.59639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07926479     iterations=     7 aa     -2.81468         1.08621        0.594771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07926479     iterations=     9 aa      3.02084       -0.144112       -0.598149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09651157     iterations=     9 aa      1.86706        0.327783        -2.11804    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69439021     iterations=    12 aa     -2.15808        0.851639        0.509869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26686304     iterations=     5 aa    -0.942253        -1.29137        -1.40609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49454947     iterations=    12 aa    -0.673736        0.748891       -0.341591E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94001817     iterations=     8 aa     0.469491        -2.77263       -0.367594    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69439021     iterations=    20 aa     0.932097         1.18349         3.15937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07138398     iterations=     9 aa     -2.37101         1.88865        0.261144    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00171203     iterations=    17 aa      2.69699        -1.50200         1.59475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65249493     iterations=    15 aa      2.47514       -0.758466        -1.19519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02620435     iterations=     7 aa    -0.475200        -1.69378       -0.776929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09651157     iterations=    22 aa      1.52898        0.758922        -1.72010    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00171203     iterations=    20 aa     0.337676        -2.34954         1.10019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26686304     iterations=    12 aa    -0.676212         1.57581        0.242797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69439021     iterations=    11 aa     -1.07002         2.01024       -0.228580    
guidesymopt> BEST orientation guidesym value     -21.00171203     for aa     0.3376759675        -2.349536817         1.100191176     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7019305     RMS=    0.7928662611E-02
guidesymcheck> mean and sd:         0.4045633791        0.3501815053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3961730675        0.3421595559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6608053962        1.9606009741       -3.7472080826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29917 E=    -119.735531055960     steps=  213 RMS= 0.76738E-02 Markov E=    -120.701930503104     t=     1815.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29918 E=    -120.461516609616     steps=   87 RMS= 0.66725E-02 Markov E=    -120.701930503104     t=     1815.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29919 E=    -120.203381763233     steps=   99 RMS= 0.57456E-02 Markov E=    -120.701930503104     t=     1815.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29920 E=    -119.732029675700     steps=   86 RMS= 0.68152E-02 Markov E=    -120.701930503104     t=     1815.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29921 E=    -119.351673481985     steps=   75 RMS= 0.73036E-02 Markov E=    -120.701930503104     t=     1815.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29922 E=    -119.600615962506     steps=   82 RMS= 0.73551E-02 Markov E=    -120.701930503104     t=     1815.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29923 E=    -120.031187200647     steps=   55 RMS= 0.66846E-02 Markov E=    -120.701930503104     t=     1815.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29924 E=    -119.340807017649     steps=   72 RMS= 0.70394E-02 Markov E=    -120.701930503104     t=     1815.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29925 E=    -119.868954654683     steps=  125 RMS= 0.68002E-02 Markov E=    -120.701930503104     t=     1815.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29926 E=    -120.909910083663     steps=   84 RMS= 0.50143E-02 Markov E=    -120.701930503104     t=     1815.7
guidesymopt> initial guidesym value for identity orientation=    -19.79001431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55688678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28787445     iterations=     8 aa     0.573011        -2.09573       -0.523638    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55688678     iterations=    21 aa     -1.21141        -3.05252         1.37143    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91464571     iterations=    27 aa      1.07006        0.109907        -1.12520    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91464571     iterations=    14 aa    -0.925954         1.16055         2.67280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86547295     iterations=     8 aa      1.72630         2.13537       -0.254771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07562611     iterations=    16 aa     -1.88308        -2.35299        0.124002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88127611     iterations=    16 aa      1.94022       -0.448268       -0.313674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83499787     iterations=     7 aa     -1.61367        0.498397         1.63777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55688678     iterations=    21 aa     -1.51490         1.66731        0.504713E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33038848     iterations=    20 aa     0.972301       -0.935246         2.64962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00996308     iterations=     8 aa    -0.787476E-01     1.05134        -2.79988    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91464571     iterations=    13 aa     0.730699        0.702178        0.802604E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33038848     iterations=    15 aa     -1.08267         2.25048         1.13946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87529782     iterations=     9 aa     -1.47976       -0.631051        0.783326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93022801     iterations=     8 aa      1.90279        0.273797        0.548440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19391093     iterations=     7 aa      1.44513         1.81891        -1.15501    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91464571     iterations=    12 aa     -1.34534        -1.65764        0.197461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91401770     iterations=    17 aa     -1.60060       -0.953098        -2.01206    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91464571     iterations=    18 aa     -2.28166        0.362876       -0.987367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33038848     iterations=    14 aa    -0.722812       -0.607530       -0.370489    
guidesymopt> BEST orientation guidesym value     -20.91464571     for aa     -2.281655072        0.3628756135       -0.9873665112     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9099101     RMS=    0.5014328993E-02
guidesymcheck> mean and sd:         0.4020220345        0.3722989445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6654357454        1.6654357454       -2.5473644187
guidesymcheck> mean and sd:         0.4005444177        0.3819736929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8700134616        2.4676285294       -3.8201299960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29927 E=    -120.590240620495     steps=   75 RMS= 0.65264E-02 Markov E=    -120.909910083663     t=     1815.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29928 E=    -120.892418569725     steps=   88 RMS= 0.79021E-02 Markov E=    -120.909910083663     t=     1815.8
guidesymopt> initial guidesym value for identity orientation=    -19.85734274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84517239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72124703     iterations=     8 aa      1.00514         1.12908        0.698980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02403828     iterations=     8 aa    -0.576082        -2.03141         2.15515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88845252     iterations=     7 aa     0.841944       -0.935841E-01    0.261586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62691881     iterations=    11 aa      1.79827        -1.30646        0.965560E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84517239     iterations=    17 aa     -2.30870        0.430256        -1.02987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45873448     iterations=    11 aa      1.83158         1.15795       -0.373053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02403828     iterations=    15 aa     -1.55269       -0.250795        0.551743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19798900     iterations=    16 aa     0.630084        -3.19966        -1.29285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45873448     iterations=    19 aa     0.435731         2.15390        0.559659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62691881     iterations=    10 aa    -0.638460        0.664786       -0.166297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62691881     iterations=    27 aa     -1.30673        -2.32193        -1.29376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45873448     iterations=    10 aa      2.34389       -0.985882        -1.32923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45873448     iterations=    10 aa     -2.65255         1.31910         1.57448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98244266     iterations=    16 aa     -2.80382         1.07704       -0.156373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10150054     iterations=     8 aa      1.00690         1.26047        -1.47857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02403828     iterations=    10 aa      1.25789         1.33061         1.50659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45873448     iterations=    10 aa     -1.15779        0.110058        -1.77167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75915539     iterations=     8 aa     -1.08393        -2.52898        0.773819    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84517239     iterations=    13 aa      1.15747        -2.27049         1.33631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92380356     iterations=    11 aa    -0.150578       -0.422582E-01    -2.33766    
guidesymopt> BEST orientation guidesym value     -20.84517239     for aa      1.157468019        -2.270485498         1.336314132     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8924186     RMS=    0.7902122287E-02
guidesymcheck> mean and sd:         0.4010328633        0.3392892641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6968061158        1.6968061158       -3.4341300662
guidesymcheck> mean and sd:         0.4083812453        0.3467349631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29929 E=    -119.696811162561     steps=  138 RMS= 0.75305E-02 Markov E=    -120.892418569725     t=     1815.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29930 E=    -120.980900726779     steps=   58 RMS= 0.60118E-02 Markov E=    -120.892418569725     t=     1816.0
guidesymopt> initial guidesym value for identity orientation=    -19.86373706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95889715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13404603     iterations=    13 aa     0.597217       -0.851264       -0.493106    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44430014     iterations=    11 aa     -1.15076        0.170962        -1.87629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95370044     iterations=     9 aa    -0.295262       -0.855424         2.26681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13404603     iterations=    12 aa    -0.466566        -1.23368        -2.21241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63952018     iterations=    17 aa     0.648854        -2.17808       -0.579246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33585404     iterations=     7 aa    -0.174635       -0.888006         1.37251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13404603     iterations=     6 aa     -1.43229         1.56024       -0.167123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06754899     iterations=     9 aa     -1.17829        -1.38253         1.55774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63952018     iterations=    19 aa     0.625527        -2.18771       -0.590796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06754899     iterations=    13 aa      1.06590         1.54493         1.69461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63952018     iterations=    12 aa    -0.316197        0.915217       -0.901711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63952018     iterations=    14 aa      1.39294        -1.72005       -0.155234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33585404     iterations=    13 aa      2.42308       -0.346135       -0.763594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06754899     iterations=    12 aa      1.49465       -0.506578       -0.257136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33585404     iterations=    16 aa     -1.45960         2.39552         1.23024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33585404     iterations=     8 aa    -0.636691       -0.533211        0.988189E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63952018     iterations=    12 aa      1.08602         1.00078        -2.92559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95511870     iterations=     7 aa     0.696562E-01   -0.318812         2.99946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33585404     iterations=    11 aa      1.86557         1.36483       -0.133495E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95511870     iterations=     9 aa      2.00963        -2.27280       -0.297155    
guidesymopt> BEST orientation guidesym value     -20.95889715     for aa     -1.619851097        -1.379586646       -0.5815576581E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9809007     RMS=    0.6011796269E-02
guidesymcheck> mean and sd:         0.3828589110        0.3156206203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6150549622        1.6150549622       -3.4602037018
guidesymcheck> mean and sd:         0.3981180021        0.3391713111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4925150275        1.6513085777       -3.8176174341
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29931 E=    -120.981003222656     steps=   53 RMS= 0.64077E-02 Markov E=    -120.980900726779     t=     1816.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29932 E=    -120.299009177233     steps=   58 RMS= 0.49949E-02 Markov E=    -120.981003222656     t=     1816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29933 E=    -120.981004263469     steps=   56 RMS= 0.73414E-02 Markov E=    -120.981003222656     t=     1816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29934 E=    -120.857222125979     steps=   62 RMS= 0.56405E-02 Markov E=    -120.981004263469     t=     1816.1
guidesymopt> initial guidesym value for identity orientation=    -20.14765753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31237858    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19465466     iterations=    10 aa      1.91241       -0.975659E-01     2.35811    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69215536     iterations=    20 aa     -1.06820         1.20107        -2.98948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09908099     iterations=    16 aa     0.884597        0.496968       -0.404390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25140932     iterations=    22 aa    -0.400408         3.02860         1.37636    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09908099     iterations=    12 aa     0.149184        -2.32118         1.00502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90423600     iterations=    12 aa    -0.741550        0.605298        0.284334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36857228     iterations=    10 aa    -0.825303         1.46337        0.967812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36857228     iterations=    12 aa      1.91241        0.437955        -1.81079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26088275     iterations=     9 aa     0.150364         1.64006        -2.32241    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09908099     iterations=    12 aa     0.778279E-01     1.10190         1.39186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21741972     iterations=     7 aa     0.749562E-02    0.186049         2.77871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69215536     iterations=     5 aa    -0.543862       -0.815276        0.206562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26031777     iterations=    11 aa      1.12077       -0.384149         1.55601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36857228     iterations=     5 aa      1.45026        0.995325        -1.29839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69215536     iterations=    22 aa    -0.388040E-02     2.27725        0.782945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25140932     iterations=    10 aa     0.729569        -2.47656        -1.10334    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09908099     iterations=    23 aa    -0.299946         1.17869         1.95443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37280012     iterations=     9 aa      2.43170        -1.58114       -0.292279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69215536     iterations=    13 aa    -0.890130       -0.460095       -0.721122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90423600     iterations=    13 aa    -0.114769        -2.32567       -0.847233    
guidesymopt> BEST orientation guidesym value     -21.09908099     for aa    -0.2999460951         1.178685157         1.954426842     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8572221     RMS=    0.5640537852E-02
guidesymcheck> mean and sd:         0.3730381200        0.2790574403 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3808735464        0.2953458935 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29935 E=    -119.879570094947     steps=   71 RMS= 0.77029E-02 Markov E=    -120.857222125979     t=     1816.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29936 E=    -119.694093303235     steps=   91 RMS= 0.77282E-02 Markov E=    -120.857222125979     t=     1816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29937 E=    -120.150490986922     steps=   98 RMS= 0.77813E-02 Markov E=    -120.857222125979     t=     1816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29938 E=    -120.090208847277     steps=  138 RMS= 0.78367E-02 Markov E=    -120.857222125979     t=     1816.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29939 E=    -120.546265731722     steps=   92 RMS= 0.53315E-02 Markov E=    -120.857222125979     t=     1816.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29940 E=    -120.217748961703     steps=  111 RMS= 0.52583E-02 Markov E=    -120.857222125979     t=     1816.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29941 E=    -120.773400514047     steps=   64 RMS= 0.70990E-02 Markov E=    -120.857222125979     t=     1816.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29942 E=    -120.857649422969     steps=   61 RMS= 0.65924E-02 Markov E=    -120.857222125979     t=     1816.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29943 E=    -119.991561652522     steps=   98 RMS= 0.75786E-02 Markov E=    -120.857649422969     t=     1816.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29944 E=    -119.360077427726     steps=   76 RMS= 0.79481E-02 Markov E=    -120.857649422969     t=     1816.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29945 E=    -120.357972511906     steps=  195 RMS= 0.66888E-02 Markov E=    -120.857649422969     t=     1816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29946 E=    -120.856783459984     steps=   58 RMS= 0.78131E-02 Markov E=    -120.857649422969     t=     1816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29947 E=    -119.942943073789     steps=   83 RMS= 0.79181E-02 Markov E=    -120.856783459984     t=     1816.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29948 E=    -120.936764315330     steps=   94 RMS= 0.71578E-02 Markov E=    -120.856783459984     t=     1816.9
guidesymopt> initial guidesym value for identity orientation=    -20.31860724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24970154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88972228     iterations=    10 aa    -0.502461       -0.816422        0.318452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69180194     iterations=    11 aa      1.14883         2.04835        0.471142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70451437     iterations=    17 aa     0.728267        -2.08214       -0.419385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41825513     iterations=    11 aa    -0.926538       -0.897497        -2.00938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24970154     iterations=    18 aa      1.07776        0.537820E-01    -1.24464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18694674     iterations=     6 aa     -2.27739       -0.776121         2.15109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42062373     iterations=    13 aa     0.177036E-01   -0.107912        -2.33515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88972228     iterations=    13 aa    -0.984456       -0.235500        -1.12453    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24970154     iterations=    17 aa    -0.318748        -2.22809        0.789506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28528735     iterations=    13 aa     0.238577E-01    -1.18564        0.723287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88972228     iterations=    14 aa     -1.75588         2.03339         1.37629    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24970154     iterations=    15 aa      1.03700        0.182678        -1.02019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88972228     iterations=    13 aa    -0.461441       -0.843771        0.412942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69180194     iterations=    13 aa      2.36012        0.136951       -0.539585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27301014     iterations=     6 aa     -2.17253         1.73615        0.321298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20737582     iterations=    14 aa    -0.942426        -1.56721        0.326747E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24970154     iterations=    23 aa     -1.37774         2.65426        -1.58572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88972228     iterations=    12 aa      1.18105       -0.918910         2.88907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18694674     iterations=    14 aa    -0.151472        -1.48129       -0.594870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37724447     iterations=    10 aa     -1.15432         1.37710         1.24491    
guidesymopt> BEST orientation guidesym value     -21.24970154     for aa      1.077755535        0.5378200074E-01    -1.244643650     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9367643     RMS=    0.7157817745E-02
guidesymcheck> mean and sd:         0.3891887927        0.3420127710 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4984565114        1.4984565114       -3.8750268807
guidesymcheck> mean and sd:         0.3869976242        0.3420766344 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29949 E=    -120.936565707020     steps=   65 RMS= 0.77832E-02 Markov E=    -120.936764315330     t=     1817.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29950 E=    -121.213786794168     steps=   66 RMS= 0.66048E-02 Markov E=    -120.936565707020     t=     1817.1
guidesymopt> initial guidesym value for identity orientation=    -20.24934933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28797054    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53470220     iterations=    12 aa      2.31746        -1.02824       -0.965911    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72741907     iterations=    11 aa     -2.69355         1.36147         1.51300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28797054     iterations=     9 aa     0.513927E-01   -0.240184E-01    -1.14070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26378148     iterations=    20 aa     -1.03648        -2.66853       -0.929274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17196253     iterations=    11 aa      1.53920       -0.286265       -0.391286E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66120954     iterations=    11 aa     0.399562       -0.810802       -0.408400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66120954     iterations=    14 aa     -1.23033         1.87978       -0.105276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17196253     iterations=     6 aa     0.946244        -1.43828        -1.27709    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72741907     iterations=    11 aa     -1.27491         2.21527         1.25609    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77406259     iterations=    16 aa      1.00042        0.988614        -2.64284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66120954     iterations=    10 aa     -1.31536         1.81940       -0.551773E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01483267     iterations=    14 aa    -0.225230       -0.628822        -2.10652    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16425173     iterations=    10 aa     0.229563         1.04141         1.14171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03898390     iterations=     8 aa     -1.56953       -0.928486        -2.00324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53470220     iterations=    12 aa      2.32035        0.351342       -0.459858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17196253     iterations=     9 aa     -1.20730        -1.34739         1.51347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31128747     iterations=    13 aa     0.815964       -0.157855        0.407917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04494540     iterations=    11 aa     -1.03123        -1.43932         2.28759    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16425173     iterations=     9 aa    -0.965385         1.13645         2.72006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28797054     iterations=    16 aa      1.29318        -2.87872        0.812444E-01
guidesymopt> BEST orientation guidesym value     -21.16425173     for aa     0.2295632054         1.041411727         1.141714825     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2137868     RMS=    0.6604764249E-02
guidesymcheck> mean and sd:         0.3713175249        0.3113680509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3528467190        1.3528467190       -3.9062607361
guidesymcheck> mean and sd:         0.3839664185        0.3336723023 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29951 E=    -119.934928266975     steps=   84 RMS= 0.64092E-02 Markov E=    -121.213786794168     t=     1817.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29952 E=    -121.213753369298     steps=   66 RMS= 0.75485E-02 Markov E=    -121.213786794168     t=     1817.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29953 E=    -120.880969072895     steps=   65 RMS= 0.56094E-02 Markov E=    -121.213753369298     t=     1817.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29954 E=    -121.214539700427     steps=   63 RMS= 0.74462E-02 Markov E=    -121.213753369298     t=     1817.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29955 E=    -121.215012908864     steps=   50 RMS= 0.79944E-02 Markov E=    -121.214539700427     t=     1817.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29956 E=    -121.215684174629     steps=   90 RMS= 0.47347E-02 Markov E=    -121.215012908864     t=     1817.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29957 E=    -120.780024628827     steps=   53 RMS= 0.55111E-02 Markov E=    -121.215684174629     t=     1817.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29958 E=    -119.881019289370     steps=  111 RMS= 0.72529E-02 Markov E=    -121.215684174629     t=     1817.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29959 E=    -121.214608185438     steps=   74 RMS= 0.67555E-02 Markov E=    -121.215684174629     t=     1817.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29960 E=    -118.807123094788     steps=  106 RMS= 0.78473E-02 Markov E=    -121.214608185438     t=     1817.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29961 E=    -120.795224865493     steps=  194 RMS= 0.69008E-02 Markov E=    -121.214608185438     t=     1817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29962 E=    -120.608986352564     steps=   79 RMS= 0.69525E-02 Markov E=    -121.214608185438     t=     1817.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29963 E=    -121.214751618840     steps=   66 RMS= 0.70253E-02 Markov E=    -121.214608185438     t=     1817.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29964 E=    -121.215263419625     steps=   67 RMS= 0.75924E-02 Markov E=    -121.214751618840     t=     1817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29965 E=    -121.214911489344     steps=   58 RMS= 0.77076E-02 Markov E=    -121.215263419625     t=     1817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29966 E=    -121.214882081602     steps=   49 RMS= 0.73108E-02 Markov E=    -121.214911489344     t=     1817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29967 E=    -121.215240351517     steps=   92 RMS= 0.65517E-02 Markov E=    -121.214882081602     t=     1817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29968 E=    -119.943093183906     steps=  103 RMS= 0.77632E-02 Markov E=    -121.215240351517     t=     1818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29969 E=    -121.213398248888     steps=   73 RMS= 0.72928E-02 Markov E=    -121.215240351517     t=     1818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29970 E=    -121.215417903202     steps=   58 RMS= 0.62239E-02 Markov E=    -121.213398248888     t=     1818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29971 E=    -120.464404160280     steps=   66 RMS= 0.61747E-02 Markov E=    -121.215417903202     t=     1818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29972 E=    -119.850517320686     steps=  104 RMS= 0.75595E-02 Markov E=    -121.215417903202     t=     1818.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29973 E=    -119.874070581634     steps=   94 RMS= 0.71650E-02 Markov E=    -121.215417903202     t=     1818.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29974 E=    -119.574343411508     steps=  137 RMS= 0.73704E-02 Markov E=    -121.215417903202     t=     1818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29975 E=    -120.561490769048     steps=   87 RMS= 0.51861E-02 Markov E=    -121.215417903202     t=     1818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29976 E=    -120.692957285895     steps=   91 RMS= 0.77448E-02 Markov E=    -121.215417903202     t=     1818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29977 E=    -120.817476566896     steps=   55 RMS= 0.70022E-02 Markov E=    -121.215417903202     t=     1818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29978 E=    -120.561371849963     steps=   65 RMS= 0.66879E-02 Markov E=    -121.215417903202     t=     1818.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29979 E=    -120.238367324407     steps=  125 RMS= 0.73552E-02 Markov E=    -121.215417903202     t=     1818.5
guidesymopt> initial guidesym value for identity orientation=    -19.88235948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31522363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00951386     iterations=     8 aa    -0.165671        0.161542         1.17274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01006519     iterations=    10 aa     -1.17419        0.868038         1.77220    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48496522     iterations=     9 aa     0.943527         2.05945        0.482644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95963844     iterations=     8 aa      1.46792       -0.582218         2.46953    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65466756     iterations=     7 aa      1.21026         1.89588        0.126480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40895568     iterations=    18 aa     0.919263       -0.259937         1.05938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98448043     iterations=    14 aa     0.155117       -0.224127       -0.898772    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10774341     iterations=    10 aa     -1.52883        -1.39211       -0.500563E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11921574     iterations=    13 aa     0.646188        -2.12415        0.815258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65466756     iterations=    11 aa     0.441122         2.25764        0.522378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95963844     iterations=     9 aa     0.879214       -0.977716         1.72723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04458500     iterations=     9 aa      1.57511        0.389563        0.155102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95963844     iterations=     8 aa     -2.28306         1.03636         1.56707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11209771     iterations=     8 aa    -0.505245        -1.85295         1.30995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04259362     iterations=    10 aa     -1.66034         1.82483        -1.17727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48496522     iterations=    13 aa     0.423799         2.29038        0.735854    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10774341     iterations=    15 aa     -1.45974        -1.46388        0.926750E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12110337     iterations=     8 aa     -1.79346       -0.592722        -1.93652    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98955718     iterations=     7 aa     0.297579        -2.31164        -1.38935    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10774341     iterations=    19 aa     0.451862        0.999354        0.660555    
guidesymopt> BEST orientation guidesym value     -21.10774341     for aa     -1.459738003        -1.463880894        0.9267499344E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2383673     RMS=    0.7355226594E-02
guidesymcheck> mean and sd:         0.3994371925        0.4171386170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8188987615        1.8188987615       -3.1334788025
guidesymcheck> mean and sd:         0.3787344251        0.3665261794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6360278281        1.7853556878       -2.9455247880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29980 E=    -119.586888035996     steps=   86 RMS= 0.66419E-02 Markov E=    -120.238367324407     t=     1818.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29981 E=    -120.183905534307     steps=  119 RMS= 0.65885E-02 Markov E=    -120.238367324407     t=     1818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29982 E=    -119.565775431394     steps=   95 RMS= 0.73789E-02 Markov E=    -120.238367324407     t=     1818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29983 E=    -120.759427485485     steps=   58 RMS= 0.77035E-02 Markov E=    -120.238367324407     t=     1818.8
guidesymopt> initial guidesym value for identity orientation=    -20.26740763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27663257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58819857     iterations=    10 aa      2.39873        0.812148         1.27048    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54011507     iterations=    12 aa    -0.401692        -1.00539        -2.09165    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96454988     iterations=    11 aa      1.90762         1.24839       -0.346655    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30811955     iterations=    16 aa     0.548860        0.938357        0.475357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27663257     iterations=    18 aa      2.07408         2.36938        0.448286E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96454988     iterations=    11 aa     -1.07940        0.627785        -2.60886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58819857     iterations=    10 aa      2.07660       -0.815960        0.605366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23745569     iterations=    14 aa     0.956285        -1.92688        -1.33538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96454988     iterations=    20 aa     0.425724       -0.980257         1.98234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27663257     iterations=     8 aa     0.763717E-03    0.314055E-01    -1.22643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54011507     iterations=    14 aa      1.03031        0.374491         2.14828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00585303     iterations=     9 aa     0.240421       -0.763351         1.04368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54011507     iterations=    14 aa     -2.34548        0.323993        0.698048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54011507     iterations=    13 aa     -1.41383         1.77075       -0.848881E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00585303     iterations=     8 aa     -1.15102         2.20905        0.661874    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30811955     iterations=     9 aa     -1.03977        -1.80477        0.331838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58819857     iterations=    16 aa      1.23570        -1.77899       -0.608336E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96454988     iterations=    12 aa      1.31027        -3.00405        -1.36747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23016841     iterations=    12 aa     -1.21476        -1.42498        -1.25492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23745569     iterations=     7 aa    -0.749119        -1.32545         1.90811    
guidesymopt> BEST orientation guidesym value     -21.30811955     for aa     0.5488600415        0.9383572413        0.4753572251     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7594275     RMS=    0.7703540117E-02
guidesymcheck> mean and sd:         0.3989925218        0.4033719356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8606720620        1.8606720620       -3.5759427417
guidesymcheck> mean and sd:         0.3902456942        0.3740853704 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29984 E=    -120.267732403449     steps=   92 RMS= 0.74790E-02 Markov E=    -120.759427485485     t=     1818.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29985 E=    -120.109846147236     steps=   78 RMS= 0.76967E-02 Markov E=    -120.759427485485     t=     1818.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29986 E=    -119.759926245683     steps=   71 RMS= 0.53912E-02 Markov E=    -120.759427485485     t=     1819.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29987 E=    -120.214002563288     steps=  116 RMS= 0.77304E-02 Markov E=    -120.759427485485     t=     1819.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29988 E=    -120.473528624297     steps=   96 RMS= 0.75139E-02 Markov E=    -120.759427485485     t=     1819.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29989 E=    -119.528359064038     steps=  158 RMS= 0.68663E-02 Markov E=    -120.759427485485     t=     1819.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29990 E=    -120.409380368030     steps=   76 RMS= 0.71582E-02 Markov E=    -120.759427485485     t=     1819.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29991 E=    -120.674252691681     steps=  111 RMS= 0.76969E-02 Markov E=    -120.759427485485     t=     1819.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29992 E=    -120.750354314831     steps=   75 RMS= 0.79823E-02 Markov E=    -120.759427485485     t=     1819.3
guidesymopt> initial guidesym value for identity orientation=    -20.25246689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26171883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22783142     iterations=    10 aa     -1.13259       -0.717297         1.09208    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60558437     iterations=     8 aa      1.05474        -1.91044       -0.174722    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41865084     iterations=    10 aa     0.293600        -1.41290        0.105066E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34413955     iterations=    19 aa     -2.03533       -0.607768       -0.584980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26171883     iterations=    13 aa      1.11807        -2.91295       -0.275850E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92438135     iterations=    10 aa    -0.521786       -0.721628        0.659507E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26171883     iterations=     8 aa    -0.242745E-01    0.133376E-01    0.190427E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60558437     iterations=    10 aa     -1.07637        0.782494E-01     1.53526    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34413955     iterations=    13 aa    -0.666112E-01     1.19866         1.52436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92438135     iterations=    17 aa     0.765725       -0.930618         2.46456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60558437     iterations=    12 aa    -0.684439E-01    -2.28459       -0.759806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60558437     iterations=     9 aa    -0.310433        -2.30105       -0.865324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19975406     iterations=     5 aa     -1.13376       -0.352394       -0.607060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36519436     iterations=    13 aa      1.00432       -0.409727        0.574598    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34413955     iterations=    12 aa     0.943882        0.530231       -0.470335    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.34413955     iterations=    10 aa     -1.77248        -1.09116       -0.270610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92438135     iterations=     9 aa    -0.910297       -0.264226        -1.16549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30421368     iterations=     8 aa      1.96923       -0.274703        0.176109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92438135     iterations=     8 aa     -1.29330         2.22884         1.14009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92438135     iterations=    11 aa    -0.580286E-01   -0.941021         1.11545    
guidesymopt> BEST orientation guidesym value     -21.34413955     for aa     -1.772476993        -1.091161041       -0.2706103558     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7503543     RMS=    0.7982256940E-02
guidesymcheck> mean and sd:         0.3795795076        0.3654904047 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3951952708        0.3992804775 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7739962233        2.0774956915       -3.6038410845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29993 E=    -121.160345482975     steps=   89 RMS= 0.58045E-02 Markov E=    -120.750354314831     t=     1819.4
guidesymopt> initial guidesym value for identity orientation=    -20.10175507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19398491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20138230     iterations=    22 aa      2.82526        -1.26255         1.62763    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20138230     iterations=    19 aa     0.110436         1.09983         1.24510    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20138230     iterations=    21 aa      1.13450       -0.907455        -2.56093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18435394     iterations=    15 aa     0.994276         3.05821        0.606667E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17097251     iterations=     8 aa    -0.878204         1.41633        0.946997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56465093     iterations=    14 aa    -0.899741        0.258067        0.570350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66244505     iterations=    15 aa     0.807460         1.25711         2.75296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73557448     iterations=    13 aa      2.36718        0.361937       -0.778563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18435394     iterations=    12 aa    -0.587172E-01    0.662063E-01     1.14475    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20138230     iterations=    18 aa     0.577793        0.855714        0.353260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26236780     iterations=    21 aa    -0.141233         1.46239       -0.198616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73557448     iterations=    14 aa     -1.07507        0.654811        -2.66507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73557448     iterations=    14 aa    -0.664669       -0.582054       -0.368573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66244505     iterations=     9 aa     0.987299        0.826855         2.26126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37485557     iterations=    14 aa     -2.25052        -1.15904         1.52938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73557448     iterations=     7 aa     -1.06900         2.29830         1.05525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26236780     iterations=    11 aa    -0.749585         1.28328        0.504045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29549665     iterations=    13 aa    -0.751748         1.11323        -1.29346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73557448     iterations=    14 aa      2.47574       -0.151898       -0.965886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66244505     iterations=    11 aa    -0.940787        -1.25393        -2.87968    
guidesymopt> BEST orientation guidesym value     -21.20138230     for aa      1.134497083       -0.9074546275        -2.560930397     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1603455     RMS=    0.5804499468E-02
guidesymcheck> mean and sd:         0.3854766937        0.3208796494 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3751546365        0.3307276237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7554926737        3.0710575769       -3.9951480577
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29994 E=    -120.768922844472     steps=   73 RMS= 0.79190E-02 Markov E=    -121.160345482975     t=     1819.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29995 E=    -120.246657015869     steps=  173 RMS= 0.55882E-02 Markov E=    -121.160345482975     t=     1819.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29996 E=    -121.159437922316     steps=   48 RMS= 0.78973E-02 Markov E=    -121.160345482975     t=     1819.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29997 E=    -119.125120987504     steps=  101 RMS= 0.78603E-02 Markov E=    -121.159437922316     t=     1819.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29998 E=    -119.212155550381     steps=   81 RMS= 0.71975E-02 Markov E=    -121.159437922316     t=     1819.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      29999 E=    -119.455095448480     steps=   95 RMS= 0.59766E-02 Markov E=    -121.159437922316     t=     1819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30000 E=    -120.615589507337     steps=   62 RMS= 0.66494E-02 Markov E=    -121.159437922316     t=     1819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30001 E=    -120.093064022947     steps=   80 RMS= 0.44914E-02 Markov E=    -121.159437922316     t=     1819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30002 E=    -121.159127239930     steps=   89 RMS= 0.75547E-02 Markov E=    -121.159437922316     t=     1819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30003 E=    -119.283636616156     steps=  106 RMS= 0.75587E-02 Markov E=    -121.159127239930     t=     1820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30004 E=    -121.027474404604     steps=   61 RMS= 0.75913E-02 Markov E=    -121.159127239930     t=     1820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30005 E=    -119.558380657459     steps=  143 RMS= 0.70471E-02 Markov E=    -121.159127239930     t=     1820.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30006 E=    -121.032444485959     steps=   58 RMS= 0.68035E-02 Markov E=    -121.159127239930     t=     1820.1
guidesymopt> initial guidesym value for identity orientation=    -20.07595629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29251989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23623152     iterations=    11 aa    -0.823678        -1.12343         1.93330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44736351     iterations=    11 aa      1.88712        -2.05417        -1.41718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55283576     iterations=    18 aa    -0.606096        0.724223       -0.605791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19767626     iterations=    10 aa     -1.26067       -0.628545E-01    -1.67058    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29251989     iterations=    23 aa     -2.07285       -0.724314       -0.540930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19767626     iterations=    11 aa     -1.20700       -0.197113        -1.47742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44736351     iterations=    14 aa    -0.612132         2.40343         1.11807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37610048     iterations=    14 aa    -0.177435         1.50451       -0.147814    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29251989     iterations=    16 aa     -2.27680       -0.106147       -0.853771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13026175     iterations=     9 aa     -2.57009        0.276147        -1.46325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36116608     iterations=    14 aa     0.304457        -1.10046       -0.732635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26941554     iterations=    22 aa      1.47063        0.786262        0.585894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20015194     iterations=    20 aa     0.416995        0.444200        0.980319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44736351     iterations=    11 aa    -0.398320         2.40411         1.04597    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29251989     iterations=    16 aa      1.09955        0.170631E-01    -1.43700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31577437     iterations=     9 aa     -1.27581        0.163562       -0.854791E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29251989     iterations=    12 aa     0.102123        -2.29555        0.904513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55283576     iterations=    15 aa     0.882864        -2.12715       -0.680020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44736351     iterations=     9 aa    -0.274376       -0.949167         1.03374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26941554     iterations=    12 aa     0.594703         1.86735         1.68164    
guidesymopt> BEST orientation guidesym value     -21.29251989     for aa     0.1021232745        -2.295551856        0.9045132904     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0324445     RMS=    0.6803540577E-02
guidesymcheck> mean and sd:         0.3548393116        0.2945522496 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4395748139        1.4395748139       -4.0187220403
guidesymcheck> mean and sd:         0.3625373929        0.3123770960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6416357642        1.6712070676       -3.3171232842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30007 E=    -120.452432986948     steps=   80 RMS= 0.74820E-02 Markov E=    -121.032444485959     t=     1820.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30008 E=    -120.632574283675     steps=   68 RMS= 0.72616E-02 Markov E=    -121.032444485959     t=     1820.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30009 E=    -120.292618252992     steps=  143 RMS= 0.66270E-02 Markov E=    -121.032444485959     t=     1820.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30010 E=    -121.010047844692     steps=  123 RMS= 0.72643E-02 Markov E=    -121.032444485959     t=     1820.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.10217641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28783987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21489001     iterations=     7 aa    -0.323037         1.52433        0.487955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28783987     iterations=    16 aa      1.00292        0.288436       -0.953307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24673116     iterations=    20 aa     0.395685       -0.182983         2.46280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32732963     iterations=     8 aa    -0.507931        -1.61486         2.26130    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28783987     iterations=    19 aa      1.00446        0.285183       -0.959471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21489001     iterations=     9 aa      1.00888         1.25567       -0.909206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16539319     iterations=    13 aa     0.385451         1.38597         1.32232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21489001     iterations=     8 aa     0.740075        -1.50012        0.856139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47257484     iterations=    15 aa      1.22113         1.24526        -1.50815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96341199     iterations=     9 aa     -1.69092        0.483641       -0.891980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32732963     iterations=    15 aa      1.44440        -1.34190       -0.865383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49438824     iterations=    20 aa     -2.06226        0.801051        0.211331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96360509     iterations=    12 aa    -0.838967        0.712843         1.42394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57039459     iterations=    13 aa      1.96683         1.68590         1.22864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47257484     iterations=    24 aa      2.19023        0.341879        -2.31472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47257484     iterations=    10 aa    -0.232993         1.50916       -0.726596E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33458123     iterations=    22 aa     0.693568         2.15440        0.266466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38739268     iterations=    13 aa     -2.27452       -0.441549         1.28366    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33458123     iterations=    10 aa    -0.121347       -0.910179        0.796563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26428727     iterations=    11 aa      1.36195         1.01895        0.855209    
guidesymopt> BEST orientation guidesym value     -21.28783987     for aa    -0.7498489438E-01    -2.265857726        0.8306947438     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0100478     RMS=    0.7264346795E-02
guidesymcheck> mean and sd:         0.3556290461        0.2984053406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4160569041        1.4160569041       -4.0104235901
guidesymcheck> mean and sd:         0.3601317344        0.3136877554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6233906977        1.6463825051       -3.3294759398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30011 E=    -120.827481060974     steps=  111 RMS= 0.78298E-02 Markov E=    -121.010047844692     t=     1820.5
guidesymopt> initial guidesym value for identity orientation=    -20.00294922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46218810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02378755     iterations=     8 aa      1.47778         1.30236        -1.32998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00641805     iterations=     9 aa      1.54398         1.38700         1.25989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03861244     iterations=     8 aa      2.78462        -1.33510       -0.141023E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46218810     iterations=     7 aa     0.670148         1.23042        -2.47345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07447262     iterations=    20 aa      1.65281       -0.562223E-01   -0.265319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90651035     iterations=    10 aa    -0.993204       -0.473843        -2.70522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00641805     iterations=     9 aa     -1.27264       -0.414244        0.906195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38550182     iterations=    22 aa     0.460238       -0.792635       -0.933624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76628249     iterations=     8 aa     0.319324       -0.963543E-01   -0.831412    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94227164     iterations=     7 aa     -2.37757        0.666091        -1.04772    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94227164     iterations=    13 aa     -2.34677        0.924729        -1.13011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10638483     iterations=    10 aa     -2.55269       -0.193525       -0.195276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38550182     iterations=    12 aa    -0.420209         2.38810       -0.860414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38550182     iterations=    16 aa     0.936511        0.953284E-01     1.20171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49767282     iterations=    10 aa    -0.716503         2.48233         1.03785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01244163     iterations=     8 aa    -0.268422       -0.179626       -0.101223    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94227164     iterations=    17 aa      2.32564        -1.80459         1.43884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08277226     iterations=    16 aa     -1.16072       -0.521722        0.794464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07447262     iterations=    16 aa     0.884104        -1.84353        -1.80559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38550182     iterations=    12 aa    -0.350945         2.41127       -0.886649    
guidesymopt> BEST orientation guidesym value     -20.94227164     for aa     -2.377566691        0.6660912822        -1.047722014     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8274811     RMS=    0.7829803364E-02
guidesymcheck> mean and sd:         0.3711482633        0.3107182514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.4293891930        1.4293891930       -2.7906183428
guidesymcheck> mean and sd:         0.3820580127        0.3710761998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3634659199        3.4925714892       -3.5477682743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30012 E=    -120.755136910956     steps=   93 RMS= 0.70700E-02 Markov E=    -120.827481060974     t=     1820.6
guidesymopt> initial guidesym value for identity orientation=    -19.92227628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29993501    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31085505     iterations=    14 aa     -2.05394        0.772051        0.137527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10086729     iterations=    10 aa     -1.45431        0.776344         1.33064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98916530     iterations=    12 aa    -0.304799E-01    0.470077E-01   -0.347388E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98916530     iterations=    14 aa     0.898091        -2.95444       -0.253629E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64997935     iterations=    11 aa     -1.88309        0.576876       -0.718101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75977844     iterations=    17 aa     0.187202       -0.394241        -2.66754    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77609914     iterations=    18 aa     0.554974        -2.40736         1.02821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31085505     iterations=    13 aa     0.993311        0.548073E-01    0.988308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29993501     iterations=    17 aa     0.485616E-01     1.17020        -1.65752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95827551     iterations=     9 aa     0.184198        0.626177         1.75454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14046911     iterations=    11 aa      1.08257        0.265131         2.09366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86269085     iterations=     8 aa    -0.223675       -0.243864        -1.86910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41613484     iterations=    14 aa     0.661276       -0.957227         2.66888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90334370     iterations=    16 aa     0.716442        -1.18693        0.730006    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77609914     iterations=    16 aa     -2.07523       -0.901041       -0.399991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41613484     iterations=    12 aa     0.176214E-01   -0.920520         1.61321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73075912     iterations=    10 aa    -0.993279        -1.75817        -1.68851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64997935     iterations=    11 aa     0.970264        0.836910        0.817508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29993501     iterations=    10 aa     0.735067        -2.05575       -0.626436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91118280     iterations=    16 aa     -1.49744       -0.473095E-01   -0.140191    
guidesymopt> BEST orientation guidesym value     -20.77609914     for aa     0.5549741887        -2.407356507         1.028214387     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7551369     RMS=    0.7070024319E-02
guidesymcheck> mean and sd:         0.3942642646        0.3330033263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5919184426        1.5919184426       -2.9765932982
guidesymcheck> mean and sd:         0.4109295671        0.4154195274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.6763354775        3.9082949504       -3.4243756142
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30013 E=    -119.365908217467     steps=   77 RMS= 0.57204E-02 Markov E=    -120.755136910956     t=     1820.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30014 E=    -120.546069528160     steps=   94 RMS= 0.76855E-02 Markov E=    -120.755136910956     t=     1820.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30015 E=    -120.143979985375     steps=   70 RMS= 0.68792E-02 Markov E=    -120.755136910956     t=     1820.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30016 E=    -121.090626772930     steps=   84 RMS= 0.57366E-02 Markov E=    -120.755136910956     t=     1820.8
guidesymopt> initial guidesym value for identity orientation=    -19.91604344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41983612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15732683     iterations=    11 aa     -1.32413        -1.33255        -1.53547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15732683     iterations=    23 aa     0.145524        -1.62233       -0.254952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91370341     iterations=     7 aa    -0.718042         1.30853        -1.81372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62624303     iterations=     9 aa     0.953998         1.03285        -1.31423    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52153720     iterations=    16 aa    -0.378063       -0.750365        0.665808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34785383     iterations=    16 aa     -3.01187        -1.27547        -1.57653    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52153720     iterations=    21 aa    -0.875631       -0.932014E-01    -1.21135    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88094429     iterations=     8 aa     0.747634        0.703079       -0.231997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93396030     iterations=     8 aa      1.59729       -0.377668       -0.195634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34785383     iterations=    10 aa     -1.11534       -0.443313         1.84691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83973540     iterations=     9 aa     0.143610        -1.46427         1.30664    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88094429     iterations=    12 aa     -1.44115        -1.55301       -0.705394E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41983612     iterations=     9 aa     0.877994        0.711139         2.22917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24917834     iterations=    21 aa     -1.97731         1.16755        0.336520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98546451     iterations=     8 aa     0.758401         1.73837         1.56591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78824541     iterations=     8 aa     0.458370E-01     2.83815        -1.68554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91370341     iterations=    12 aa    -0.284541        -1.66917         2.30494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94557047     iterations=    11 aa    -0.448517E-01   -0.323851E-01     2.35475    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88094429     iterations=    21 aa      1.22948       -0.534816        -2.29460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15732683     iterations=    14 aa     -1.07864        -1.45180        -1.33854    
guidesymopt> BEST orientation guidesym value     -20.88094429     for aa      1.229478360       -0.5348158493        -2.294602391     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0906268     RMS=    0.5736601411E-02
guidesymcheck> mean and sd:         0.4505561067        0.4368348140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0980803335        2.0980803335       -3.7275660278
guidesymcheck> mean and sd:         0.4496543614        0.4231222342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8130215920        2.4775857783       -3.3610493627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30017 E=    -119.752405978163     steps=   73 RMS= 0.77227E-02 Markov E=    -121.090626772930     t=     1820.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30018 E=    -120.724425979857     steps=  105 RMS= 0.59600E-02 Markov E=    -121.090626772930     t=     1821.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30019 E=    -120.099943438564     steps=   94 RMS= 0.56596E-02 Markov E=    -121.090626772930     t=     1821.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30020 E=    -121.088890056711     steps=   73 RMS= 0.74556E-02 Markov E=    -121.090626772930     t=     1821.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30021 E=    -119.998128731553     steps=   65 RMS= 0.70273E-02 Markov E=    -121.088890056711     t=     1821.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30022 E=    -120.982856951394     steps=   74 RMS= 0.61717E-02 Markov E=    -121.088890056711     t=     1821.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30023 E=    -120.977388874608     steps=  105 RMS= 0.59857E-02 Markov E=    -121.088890056711     t=     1821.2
guidesymopt> initial guidesym value for identity orientation=    -19.70536874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93608321    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43885375     iterations=    17 aa     -1.26513        0.911056         2.88000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59398963     iterations=    10 aa      1.35383        -2.19872       -0.346737E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10106116     iterations=    12 aa     -1.74340         2.24233         1.31688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10106116     iterations=    11 aa     0.861147E-01     2.43851        0.858705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02670242     iterations=    19 aa     0.749289        -1.13852        0.747662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93891749     iterations=    13 aa     -1.16709         1.67408       -0.755004E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59466157     iterations=     9 aa     -2.84465       -0.651033         1.14325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93891749     iterations=     6 aa      1.31782        0.811162         2.50190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10106116     iterations=    25 aa    -0.675201       -0.546003        0.117164E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10106116     iterations=    11 aa      1.83692         1.33989       -0.458860E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01735864     iterations=    14 aa      1.95464        -1.03465        0.196220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59398963     iterations=     9 aa      2.67449       -0.400433        0.570321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10106116     iterations=    10 aa    -0.708697       -0.502523       -0.106639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10106116     iterations=     9 aa     0.874463        -1.02469         2.90371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10106116     iterations=    20 aa    -0.879800       -0.184626       -0.872666    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43885375     iterations=    16 aa      1.18326       -0.606737        -2.40085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94546679     iterations=    11 aa    -0.147750       -0.182891        0.384118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10106116     iterations=    20 aa     0.235739         2.40477        0.803195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67486331     iterations=    17 aa     0.520079        0.279494        0.196017    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.43885375     iterations=    20 aa     -2.20089         1.55835        -1.45053    
guidesymopt> BEST orientation guidesym value     -20.43885375     for aa     -2.200891532         1.558352583        -1.450531676     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9773889     RMS=    0.5985694165E-02
guidesymcheck> mean and sd:         0.4764478619        0.4031823707 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532178419        0.3591924170 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30024 E=    -121.469142394971     steps=   87 RMS= 0.79620E-02 Markov E=    -120.977388874608     t=     1821.3
guidesymopt> initial guidesym value for identity orientation=    -19.54710666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05857645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64618931     iterations=    10 aa     -2.52197        0.956196       -0.572851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56844936     iterations=    13 aa     0.346401E-01    0.123530        -1.43970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47165027     iterations=    13 aa    -0.975810        -1.91333        0.298140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66945418     iterations=    11 aa      2.30496        0.640730        -1.76027    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47165027     iterations=    18 aa      1.54937        -2.07711         1.40036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11060226     iterations=     5 aa    -0.311181        0.963726       -0.751955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64436676     iterations=    12 aa    -0.993124        0.603904       -0.668670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11060226     iterations=     9 aa     -1.12570       -0.818316E-01     1.67123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63452137     iterations=     7 aa     0.889571E-01    -1.55630        0.188660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09534129     iterations=    11 aa      2.06187         1.17348       -0.352680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11060226     iterations=    21 aa    -0.422525        0.905341       -0.524757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64618931     iterations=    14 aa     0.150340        0.626681         1.70640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11060226     iterations=    17 aa     -1.13256       -0.897007         2.68407    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.47165027     iterations=    17 aa    -0.179280        -2.22222        0.740045    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55739757     iterations=     9 aa      2.00477        0.463781       -0.920530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11060226     iterations=     9 aa      2.34497        0.880687         1.25839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11060226     iterations=    11 aa      1.65469        -1.38877        0.173151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09534129     iterations=    16 aa     0.272873         2.40132        0.557130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05857645     iterations=    10 aa     0.338638         2.51494        -1.19289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74909569     iterations=    13 aa      2.18101        0.471461         2.19140    
guidesymopt> BEST orientation guidesym value     -20.47165027     for aa      1.549372995        -2.077114334         1.400360084     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4691424     RMS=    0.7962006304E-02
guidesymcheck> mean and sd:         0.4286552016        0.3265991415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4152077453        1.4152077453       -2.9035162157
guidesymcheck> mean and sd:         0.4559599748        0.3524080335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5749936903        2.2748643767       -2.7524775637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30025 E=    -121.029877132895     steps=   73 RMS= 0.76804E-02 Markov E=    -121.469142394971     t=     1821.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30026 E=    -121.469507940613     steps=   72 RMS= 0.60199E-02 Markov E=    -121.469142394971     t=     1821.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30027 E=    -120.096191288479     steps=   86 RMS= 0.61033E-02 Markov E=    -121.469507940613     t=     1821.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30028 E=    -120.428644400769     steps=   63 RMS= 0.70281E-02 Markov E=    -121.469507940613     t=     1821.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30029 E=    -121.274270952975     steps=   96 RMS= 0.56928E-02 Markov E=    -121.469507940613     t=     1821.6
guidesymopt> initial guidesym value for identity orientation=    -19.71400046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05950974    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05950974     iterations=    21 aa    -0.367719       -0.573325        0.777463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01175466     iterations=    18 aa     -1.81875        0.412002         1.69345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78908630     iterations=     8 aa    -0.856018E-01    0.125832        0.694663    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.05950974     iterations=     7 aa      1.77382        -2.34361        -1.01082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68904301     iterations=     8 aa     -1.72635        -1.10502        0.351847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93229883     iterations=    16 aa     0.164268       -0.295962E-01     2.55388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04748875     iterations=    13 aa      1.05880        0.330439         1.69351    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08061078     iterations=    10 aa     -2.21243       -0.364540       -0.719425    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08061078     iterations=     9 aa     -2.26964       -0.145455       -0.824379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09907128     iterations=    15 aa      1.85337        0.247451        0.197365    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08061078     iterations=    13 aa     -2.30690        0.597399E-01   -0.916354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01175466     iterations=     6 aa     -1.75890        0.509266         1.61298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04748875     iterations=    15 aa      1.04130        0.566088         2.03774    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09907128     iterations=    16 aa     -1.01413       -0.955133         1.30129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09907128     iterations=    21 aa      1.46712         1.36152         1.02084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09907128     iterations=    19 aa    -0.665709         1.38857        -1.86282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07429903     iterations=    21 aa      1.09076        -1.89605       -0.256842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05638027     iterations=    19 aa      1.10271         2.53127        -1.38144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62046897     iterations=    14 aa     0.169499         2.34538       -0.131224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93229883     iterations=    13 aa     0.834592E-01   -0.102358         1.13960    
guidesymopt> BEST orientation guidesym value     -21.08061078     for aa     -2.269636534       -0.1454547449       -0.8243785683     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2742710     RMS=    0.5692822504E-02
guidesymcheck> mean and sd:         0.3350445121        0.3753055824 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6107444051        1.6107444051       -3.0610346666
      40        2.1976276908        2.1976276908       -3.1358688872
guidesymcheck> suggest replacing atom       40 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30030 E=     -120.3323008704 steps=   67 RMS= 0.65314E-02                               t=     1821.6
guidesymcheck> suggest replacing atom        2 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30031 E=     -120.8902565024 steps=   96 RMS= 0.65465E-02                               t=     1821.7
guidesymcheck> mean and sd:         0.3572523183        0.4443952857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.9287653274        3.0997691180       -3.6765727023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30032 E=    -119.925488211527     steps=  211 RMS= 0.71494E-02 Markov E=    -121.274270952975     t=     1821.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30033 E=    -120.000285781020     steps=  132 RMS= 0.79602E-02 Markov E=    -121.274270952975     t=     1821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30034 E=    -120.160553896021     steps=   83 RMS= 0.63911E-02 Markov E=    -121.274270952975     t=     1821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30035 E=    -120.181200875759     steps=   69 RMS= 0.68872E-02 Markov E=    -121.274270952975     t=     1822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30036 E=    -120.646703615317     steps=   66 RMS= 0.73679E-02 Markov E=    -121.274270952975     t=     1822.0
guidesymopt> initial guidesym value for identity orientation=    -19.86156770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23300572    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23300572     iterations=     9 aa     0.294593        -3.27630       -0.135987E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22019012     iterations=    11 aa      2.28767        0.818557       -0.451835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64648106     iterations=     8 aa     0.528935         1.66769         1.57817    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01942503     iterations=    14 aa     -2.31425        0.393021        -1.07272    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01942503     iterations=    18 aa    -0.102076         1.13695         1.56095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22019012     iterations=     9 aa      2.10601         1.15646       -0.306821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07629033     iterations=     9 aa     0.607206       -0.874852         2.09077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13922723     iterations=    16 aa      1.22096        -1.59159        -1.17758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88107876     iterations=     8 aa     0.485700       -0.638350        -2.40397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95890760     iterations=    13 aa     -1.28022        -1.29157        -2.73850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98522053     iterations=     8 aa    -0.403493        -1.58106       -0.787252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88107876     iterations=    14 aa     -1.25510        -2.31468        0.564085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95890760     iterations=     8 aa    -0.822812         1.84650       -0.591318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61409507     iterations=     9 aa     -1.54463        0.631255        -1.65660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88756088     iterations=    12 aa     0.641518        -2.90753        0.242077E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13922723     iterations=    13 aa     -1.27974        0.333248       -0.345033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13922723     iterations=    14 aa    -0.399475        -1.72060         2.25351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13922723     iterations=    21 aa    -0.949977        -1.15730         1.56164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.54901153     iterations=    11 aa      2.68873        0.677906E-01    0.473706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14994083     iterations=    13 aa     0.244039E-01    -2.32554       -0.810139    
guidesymopt> BEST orientation guidesym value     -21.01942503     for aa     -2.314250281        0.3930210846        -1.072722314     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6467036     RMS=    0.7367915601E-02
guidesymcheck> mean and sd:         0.3870119581        0.4620534841 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        2.0985310442        2.0985310442       -3.1589324756
      40        2.2524737698        2.2524737698       -3.2375560897
guidesymcheck> suggest replacing atom       40 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30037 E=     -120.1441023947 steps=   72 RMS= 0.71876E-02                               t=     1822.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30038 E=     -119.9329881077 steps=   80 RMS= 0.78437E-02                               t=     1822.1
guidesymcheck> mean and sd:         0.3383097679        0.3185343039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.3246188342        1.4856734165       -2.8882284628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30039 E=    -119.595519883895     steps=   94 RMS= 0.68411E-02 Markov E=    -120.646703615317     t=     1822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30040 E=    -120.243084142790     steps=   87 RMS= 0.76761E-02 Markov E=    -120.646703615317     t=     1822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30041 E=    -120.635520040033     steps=   71 RMS= 0.71432E-02 Markov E=    -120.646703615317     t=     1822.3
guidesymopt> initial guidesym value for identity orientation=    -19.95077213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42084761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31851180     iterations=    11 aa      1.18595       -0.579205        -2.23945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42084761     iterations=     9 aa    -0.760210E-02   -0.153787       -0.380778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36270855     iterations=    17 aa    -0.300065         1.59624        -2.21927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71475847     iterations=    15 aa     -1.01226       -0.261406        -2.58982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27551800     iterations=    13 aa     0.130752E-01    -1.59329       -0.339342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20676382     iterations=    10 aa     0.573305         1.46279         2.80061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42084761     iterations=    12 aa    -0.170101E-01   -0.153729       -0.502153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42084761     iterations=    14 aa    -0.771513         2.88825        0.273611E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20676382     iterations=    10 aa     0.285214        -1.12913        -1.64021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27551800     iterations=    11 aa     -1.95711        0.125381         1.90283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36270855     iterations=    10 aa     -1.22843       -0.198130        0.373556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73410266     iterations=    10 aa     -1.94567       -0.565705        0.733602E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36270855     iterations=    15 aa      1.55443        -1.25410       -0.829109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73410266     iterations=    10 aa      1.09317        0.225589       -0.382872E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27551800     iterations=     6 aa     -1.15541        -1.35840        -1.41240    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31851180     iterations=    11 aa      1.18107       -0.287708        -1.87276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33931734     iterations=    15 aa     -1.01490       -0.830602E-01    -1.77374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29287591     iterations=    13 aa      1.15321        -2.01273       -0.358294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36270855     iterations=     9 aa    -0.687974         1.27404        -1.73655    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31851180     iterations=     9 aa     0.705983        0.739437        0.748479E-02
guidesymopt> BEST orientation guidesym value     -21.31851180     for aa      1.181069237       -0.2877083639        -1.872755937     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6355200     RMS=    0.7143201454E-02
guidesymcheck> mean and sd:         0.3137155726        0.3053593586 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3385827108        0.4265661697 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      14        1.6616403546        2.8237262265       -3.6425421911
       2        1.9271631930        2.0366034883       -3.1998348154
      40        2.3266102331        3.0625137753       -3.1053901961
guidesymcheck> suggest replacing atom       40 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30042 E=     -120.6355163738 steps=   39 RMS= 0.78584E-02                               t=     1822.3
guidesymcheck> suggest replacing atom       14 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30043 E=     -121.0982878545 steps=   69 RMS= 0.66565E-02                               t=     1822.4
guidesymcheck> new minimum improves the energy from     -120.6355200     to     -121.0982879    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30044 E=    -120.420068959644     steps=  103 RMS= 0.76678E-02 Markov E=    -121.098287854520     t=     1822.4
guidesymopt> initial guidesym value for identity orientation=    -19.50115244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10044593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00908415     iterations=    14 aa      2.32639        0.855497         1.16345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88376235     iterations=    12 aa     -1.13003         1.66434       -0.152435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89077013     iterations=    13 aa    -0.399033       -0.667981        0.275726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88376235     iterations=    10 aa     -1.39809         1.44286        0.686961E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90377258     iterations=    10 aa    -0.395356         1.50260        0.469628E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10044593     iterations=     9 aa    -0.824413        -2.02001        0.428141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86117502     iterations=     7 aa    -0.919474E-01    -1.35200       -0.388236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05995839     iterations=    15 aa     0.430858        -2.11802         2.74727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05995839     iterations=    13 aa     -1.30537       -0.126653        0.204349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00908415     iterations=     9 aa      1.94824        -1.02134        0.324376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86117502     iterations=    17 aa      2.02293        0.932941        -1.70928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88376235     iterations=     8 aa     0.552250E-01    -1.21273        -1.18559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86424444     iterations=    16 aa    -0.295190        0.474629E-01    -2.17210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89077013     iterations=    23 aa    -0.896115        0.508950E-01    -1.77969    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10044593     iterations=     9 aa    -0.581260         1.12777         2.21558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05995839     iterations=    15 aa      1.78405        0.500901        0.415756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86424444     iterations=    12 aa      1.28365         2.60226        0.633034E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89077013     iterations=    13 aa     0.546183       -0.849544         2.35072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88376235     iterations=    12 aa      1.33623        0.457589         2.05695    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10044593     iterations=     9 aa      1.15671       -0.528096        -2.22456    
guidesymopt> BEST orientation guidesym value     -21.10044593     for aa    -0.5812597220         1.127766498         2.215577300     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0982879     RMS=    0.7667752018E-02
guidesymcheck> mean and sd:         0.3335314856        0.3602687432 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.5839664987        1.5839664987       -2.6448327624
       2        1.6655389747        1.6655389747       -3.1160114667
guidesymcheck> suggest replacing atom        2 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30045 E=     -119.9024028583 steps=   60 RMS= 0.73779E-02                               t=     1822.5
guidesymcheck> suggest replacing atom       28 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30046 E=     -120.4377737589 steps=   68 RMS= 0.75666E-02                               t=     1822.5
guidesymcheck> mean and sd:         0.3193241703        0.3427851171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.9079083771        3.5734473518       -3.3739169641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30047 E=    -119.839454017687     steps=   80 RMS= 0.73005E-02 Markov E=    -121.098287854520     t=     1822.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30048 E=    -120.942657759791     steps=  101 RMS= 0.54497E-02 Markov E=    -121.098287854520     t=     1822.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30049 E=    -121.076063404287     steps=  142 RMS= 0.69538E-02 Markov E=    -121.098287854520     t=     1822.7
guidesymopt> initial guidesym value for identity orientation=    -19.57719809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36083641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97394713     iterations=    20 aa      2.01839       -0.746237        0.497058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94002712     iterations=    15 aa    -0.486442        -1.59269       -0.841451    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.39780849     iterations=     7 aa      1.84756        0.420474         1.37625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16111772     iterations=    13 aa      2.13577        0.796549        -1.81539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60975214     iterations=     7 aa      2.20358        0.374315E-01    0.187808    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36083641     iterations=    13 aa     -2.27906         1.15640        -1.31183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94002712     iterations=     8 aa      2.07641        0.121343         1.98492    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36083641     iterations=    12 aa    -0.304477         1.12146         1.85264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96897285     iterations=    24 aa     -1.44413        -2.40474         1.45332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90334318     iterations=    12 aa     0.825861         2.25289        0.287070    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36083641     iterations=    16 aa      2.46909        -1.58712         1.54419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.53410401     iterations=    17 aa    -0.343997         2.34205        0.196511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06623119     iterations=    18 aa    -0.907894         1.22768        -1.59122    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96897285     iterations=    13 aa     -2.22773       -0.848359        0.985627    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36083641     iterations=     8 aa     -2.27743       -0.174538       -0.821593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97394713     iterations=     8 aa      2.21834       -0.170054        0.809377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94002712     iterations=    11 aa      1.77764       -0.520930         1.54895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.35134318     iterations=    10 aa     0.726431        0.981859         1.36472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86613540     iterations=    21 aa     -3.22686        -1.22223        -1.31931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94007425     iterations=    13 aa      1.13557         2.65191        0.165187    
guidesymopt> BEST orientation guidesym value     -21.36083641     for aa      2.469094055        -1.587124482         1.544188964     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0760634     RMS=    0.6953767745E-02
guidesymcheck> mean and sd:         0.2828398730        0.3228824276 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.2586088737        1.2586088737       -3.7824602185
       2        1.6955655594        1.6955655594       -3.1647063244
guidesymcheck> suggest replacing atom        2 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30050 E=     -119.6007599897 steps=   50 RMS= 0.74733E-02                               t=     1822.8
guidesymcheck> suggest replacing atom       48 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30051 E=     -120.7249068421 steps=   50 RMS= 0.63906E-02                               t=     1822.8
guidesymcheck> mean and sd:         0.2791620229        0.3020599547 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.2280169052        2.9235824646       -3.0567628710
      48        1.5991079795        2.8577168532       -3.5434909580
guidesymcheck> suggest replacing atom       48 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30052 E=     -119.8920605885 steps=   51 RMS= 0.79259E-02                               t=     1822.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30053 E=     -120.5616524401 steps=   69 RMS= 0.68791E-02                               t=     1822.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30054 E=    -120.221896779195     steps=  141 RMS= 0.55666E-02 Markov E=    -121.076063404287     t=     1823.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30055 E=    -120.498463003610     steps=  131 RMS= 0.48041E-02 Markov E=    -121.076063404287     t=     1823.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30056 E=    -120.670931336515     steps=   84 RMS= 0.66557E-02 Markov E=    -121.076063404287     t=     1823.1
guidesymopt> initial guidesym value for identity orientation=    -19.65013632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01317571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04492469     iterations=    16 aa      2.18858       -0.394286        0.465081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57172143     iterations=    10 aa    -0.231726        -1.74690        0.451020    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01317571     iterations=    13 aa     0.821324        0.530983       -0.437710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14472255     iterations=    11 aa      1.24841        0.527214         2.16942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60929779     iterations=    11 aa     -1.36872         1.34102        -1.19036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97472870     iterations=    12 aa     -2.23496       -0.431610        0.729819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55651682     iterations=     8 aa     0.228659E-01   -0.815958       -0.267311    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01317571     iterations=    12 aa    -0.413632         1.11025         2.02077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97472870     iterations=    12 aa     -1.64382        -2.04606         1.34470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59048361     iterations=     7 aa     -1.23813        0.888908       -0.550702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03086770     iterations=     9 aa     -1.13761        0.559592        -2.60614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92788690     iterations=    10 aa    -0.597792        -1.56578       -0.898637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86374027     iterations=    10 aa      1.69780       -0.746223       -0.556885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03086770     iterations=    11 aa    -0.854737       -0.395331        -1.01323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78166319     iterations=     9 aa      1.13441         1.37267         1.10273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97472870     iterations=    12 aa     -1.94900        -1.53744         1.17909    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01317571     iterations=    12 aa     0.559574        0.795553        0.268663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97472870     iterations=    10 aa    -0.831015        -2.82233         1.51545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04492469     iterations=     9 aa     -1.03606       -0.205573         1.44578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02879765     iterations=    11 aa     0.493729       -0.781156       -0.433878    
guidesymopt> BEST orientation guidesym value     -21.01317571     for aa     -2.357825922        0.2835533378        -1.003633992     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6709313     RMS=    0.6655749220E-02
guidesymcheck> mean and sd:         0.3061976802        0.2822806890 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.3388173502        1.3388173502       -3.1759472046
      12        1.3481618245        1.3481618245       -3.4913727208
guidesymcheck> suggest replacing atom       12 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30057 E=     -120.4374555694 steps=   63 RMS= 0.77648E-02                               t=     1823.2
guidesymcheck> suggest replacing atom        2 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30058 E=     -120.1894627724 steps=   70 RMS= 0.77878E-02                               t=     1823.2
guidesymcheck> mean and sd:         0.3245751014        0.3168673996 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4155612980        1.5088097570       -3.5040934049
      18        1.4979728970        2.3152506976       -3.0512037718
guidesymcheck> suggest replacing atom       18 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30059 E=     -120.0894628523 steps=   96 RMS= 0.57456E-02                               t=     1823.3
guidesymcheck> suggest replacing atom       48 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30060 E=     -119.5231288081 steps=   67 RMS= 0.39985E-02                               t=     1823.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30061 E=    -119.522281458659     steps=   71 RMS= 0.68645E-02 Markov E=    -120.670931336515     t=     1823.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30062 E=    -120.669592969391     steps=   68 RMS= 0.76543E-02 Markov E=    -120.670931336515     t=     1823.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30063 E=    -121.012407903669     steps=  144 RMS= 0.74518E-02 Markov E=    -120.669592969391     t=     1823.5
guidesymopt> initial guidesym value for identity orientation=    -19.62299007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89213848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.30855674     iterations=     9 aa     -1.51757         1.08161        -1.38700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57861152     iterations=    12 aa     0.938539        -1.03224        0.541498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.38061313     iterations=    10 aa      1.70361       -0.482332E-01    -1.14350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.54909686     iterations=    15 aa    -0.222447        -1.90790         1.99812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55830558     iterations=    13 aa      1.07829        0.668117E-01    -1.35001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96587889     iterations=    26 aa     -2.03823        0.906834        0.359488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75225114     iterations=     9 aa      1.94932        0.491581E-01     2.11865    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96587889     iterations=     8 aa    -0.970049         2.01844       -0.418076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09739881     iterations=    16 aa      1.44966        -1.62991       -0.222010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50855958     iterations=     8 aa     -1.64942        -1.04510        0.682987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09739881     iterations=     8 aa      1.51348        -1.56632       -0.175054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09739881     iterations=    13 aa    -0.229231         1.02157        -1.28298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96587889     iterations=    16 aa     0.996942       -0.864603E-01     1.21179    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55830558     iterations=    16 aa     0.875013        0.492054       -0.532719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.43563609     iterations=     6 aa      1.22314       -0.681606       -0.762267E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54909686     iterations=     6 aa     -1.39197       -0.594701        0.427468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63729801     iterations=     7 aa    -0.762265         1.07286        -1.27113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.43563609     iterations=    14 aa     0.176690E-01    -1.66960        -1.76491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89213848     iterations=    12 aa     -2.18390       -0.818016         1.06748    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55830558     iterations=     9 aa      1.14920       -0.331137        -1.95594    
guidesymopt> BEST orientation guidesym value     -20.55830558     for aa      1.078289382        0.6681168834E-01    -1.350005943     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0124079     RMS=    0.7451843328E-02
guidesymcheck> mean and sd:         0.4339677584        0.4426429463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.1053307402        2.1053307402       -3.3753180818
guidesymcheck> mean and sd:         0.4137526979        0.3801286132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6019846128        1.8483847164       -3.8292229628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30064 E=    -119.851649881744     steps=   94 RMS= 0.75004E-02 Markov E=    -121.012407903669     t=     1823.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30065 E=    -120.386122237279     steps=  105 RMS= 0.67414E-02 Markov E=    -121.012407903669     t=     1823.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30066 E=    -120.159982810070     steps=  110 RMS= 0.69251E-02 Markov E=    -121.012407903669     t=     1823.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30067 E=    -121.013757922488     steps=   89 RMS= 0.68138E-02 Markov E=    -121.012407903669     t=     1823.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30068 E=    -121.010435342362     steps=   75 RMS= 0.69211E-02 Markov E=    -121.013757922488     t=     1823.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30069 E=    -119.382404390159     steps=   77 RMS= 0.75509E-02 Markov E=    -121.010435342362     t=     1823.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30070 E=    -120.999786618062     steps=   75 RMS= 0.51898E-02 Markov E=    -121.010435342362     t=     1823.9
guidesymopt> initial guidesym value for identity orientation=    -19.77000628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18425148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89755102     iterations=    15 aa      1.08880        0.626094         2.04007    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88724844     iterations=    12 aa      1.73657        0.997894       -0.630219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95038399     iterations=    13 aa    -0.758618         1.41062        -1.77816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95442160     iterations=    22 aa     -1.33054        0.341446        -1.89095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99337337     iterations=     7 aa      1.15281        -1.05425        0.658348    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77554635     iterations=    23 aa     0.976465        0.343460       -0.848284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03952296     iterations=     7 aa     -1.22349        -1.10802        -2.53878    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77554635     iterations=    10 aa     0.902242        0.469709       -0.590274    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77554635     iterations=     7 aa    -0.943627        -1.94698        0.368343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21572519     iterations=    20 aa    -0.942992       -0.763962         2.31346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99337337     iterations=    14 aa     0.911809         1.57793        -1.40585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42691982     iterations=     8 aa     -1.05440        0.415280E-01     2.40548    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95038399     iterations=    14 aa      1.79306        0.125631        0.897743E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85963610     iterations=    10 aa     0.841461       -0.417305        0.653746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21572519     iterations=    11 aa     -1.00871       -0.231945         1.50720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99337337     iterations=    10 aa     -1.29920        -1.33346        -1.80723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21572519     iterations=    18 aa    -0.959509       -0.699665         2.22557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95442160     iterations=    12 aa     -1.02509       -0.550266       -0.608373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03952296     iterations=    18 aa     0.581407E-01     2.10427       -0.875464    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77554635     iterations=    10 aa     -1.33770        -1.67392        0.109600    
guidesymopt> BEST orientation guidesym value     -20.77554635     for aa     -1.337697162        -1.673915274        0.1095999471     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9997866     RMS=    0.5189830723E-02
guidesymcheck> mean and sd:         0.4141040471        0.4422894316 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.7742418021        1.7742418021       -3.7476029143
       2        1.9145619061        1.9145619061       -3.5900623127
guidesymcheck> suggest replacing atom        2 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30071 E=     -119.2156606012 steps=   53 RMS= 0.44210E-02                               t=     1823.9
guidesymcheck> suggest replacing atom       60 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30072 E=     -119.9538184492 steps=   91 RMS= 0.71227E-02                               t=     1824.0
guidesymcheck> mean and sd:         0.4148992565        0.4472318618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8494972366        2.8584780463       -3.3789949115
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30073 E=    -120.946241788025     steps=   92 RMS= 0.70642E-02 Markov E=    -120.999786618062     t=     1824.0
guidesymopt> initial guidesym value for identity orientation=    -19.81944338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48038640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94601659     iterations=     5 aa    -0.509841E-01   -0.976372         1.67304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18738512     iterations=    11 aa     -2.13756         1.60561         1.53562    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07673223     iterations=    17 aa     -1.70424        0.808352         3.17881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57452320     iterations=    11 aa      1.37577       -0.323835        0.524423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94601659     iterations=    14 aa      1.49291         1.74534        0.253010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.63453160     iterations=    13 aa     -2.19850       -0.705030        -1.19082    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48038640     iterations=    11 aa     -1.02096       -0.679337         2.38492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48038640     iterations=     9 aa    -0.177719        0.973748        -1.22666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78836996     iterations=    14 aa      2.41493         1.51791       -0.915656E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72954238     iterations=    13 aa    -0.871313        0.261677       -0.403254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91672746     iterations=     7 aa     -1.17694        0.904647        -1.13590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65545284     iterations=     8 aa     -1.57372         1.34241        -1.14803    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18738512     iterations=    14 aa     -1.14525       -0.189218        -1.47708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48038640     iterations=    11 aa    -0.823285        0.435329        0.445032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78836996     iterations=    22 aa    -0.344460        0.193933        -2.55958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18738512     iterations=    12 aa     -1.70662         1.86926         1.41280    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07673223     iterations=     9 aa      1.97509        -1.89305         1.54111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91672746     iterations=     9 aa    -0.399378         1.80001        -2.18271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91468559     iterations=    31 aa     -2.10804        -1.14324         1.52621    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07673223     iterations=    13 aa     -2.17623       -0.380213       -0.738438    
guidesymopt> BEST orientation guidesym value     -21.07673223     for aa      1.975093870        -1.893051722         1.541110815     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9462418     RMS=    0.7064213894E-02
guidesymcheck> mean and sd:         0.3945088272        0.3962384505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6185615773        1.6185615773       -3.6325819512
guidesymcheck> mean and sd:         0.4072390930        0.4352204068 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.8535615979        3.4721231752       -3.6325819512
       6        1.9525482718        2.0543459375       -3.3124160303
guidesymcheck> suggest replacing atom        6 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30074 E=     -119.4601597702 steps=   81 RMS= 0.73186E-02                               t=     1824.1
guidesymcheck> suggest replacing atom       51 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30075 E=     -119.9476140573 steps=   78 RMS= 0.76986E-02                               t=     1824.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30076 E=    -119.756259266335     steps=  117 RMS= 0.73910E-02 Markov E=    -120.946241788025     t=     1824.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30077 E=    -120.252838421218     steps=  110 RMS= 0.73985E-02 Markov E=    -120.946241788025     t=     1824.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30078 E=    -120.428001437585     steps=  116 RMS= 0.55062E-02 Markov E=    -120.946241788025     t=     1824.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30079 E=    -120.455330027072     steps=   96 RMS= 0.41050E-02 Markov E=    -120.946241788025     t=     1824.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30080 E=    -118.775495695189     steps=  159 RMS= 0.49296E-02 Markov E=    -120.946241788025     t=     1824.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30081 E=    -120.262381785774     steps=   64 RMS= 0.70023E-02 Markov E=    -120.946241788025     t=     1824.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30082 E=    -120.991808471690     steps=   54 RMS= 0.57000E-02 Markov E=    -120.946241788025     t=     1824.6
guidesymopt> initial guidesym value for identity orientation=    -19.70718728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48093639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80646998     iterations=    11 aa      1.13568        0.228699E-01     1.87736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80646998     iterations=    12 aa     0.460683       -0.839993       -0.107469    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04920916     iterations=    10 aa      1.19151       -0.346263        -1.96095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78323025     iterations=    13 aa     -1.18211         1.10955        -1.41506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61415822     iterations=     7 aa      2.86703        0.308830       -0.196720    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04920916     iterations=    14 aa    -0.992066         1.09574         2.61996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48093639     iterations=    14 aa     -1.05212       -0.199319         1.73369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81783619     iterations=     6 aa    -0.128397E-01   -0.969296E-01    -2.99017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88082993     iterations=    11 aa      1.09914         1.39708        -1.35325    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04920916     iterations=    14 aa     -2.10175       -0.591918       -0.629210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89820964     iterations=    10 aa    -0.638943       -0.512138       -0.411664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70811606     iterations=     9 aa     0.501993         1.96658       -0.782305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69979597     iterations=     8 aa     0.510374         1.92154         1.00025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89820964     iterations=    11 aa     -1.30754         2.30011         1.05858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48093639     iterations=     6 aa     -1.05046       -0.185438         1.71125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48093639     iterations=     7 aa     0.225820         1.07436        -1.87062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80646998     iterations=    10 aa     0.775562       -0.593948        0.658325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00400286     iterations=    10 aa     0.435152E-01    -1.09866         1.13896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00400286     iterations=    17 aa     0.191694E-01     2.18606        0.682115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70698617     iterations=     8 aa      1.15350       -0.617127        0.829067    
guidesymopt> BEST orientation guidesym value     -21.04920916     for aa     -2.101747662       -0.5919183658       -0.6292095121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9918085     RMS=    0.5699992938E-02
guidesymcheck> mean and sd:         0.3970178594        0.4267397869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1240093064        2.1240093064       -2.8963036736
guidesymcheck> mean and sd:         0.4157945680        0.4725681979 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.0281058529        4.1521151593       -2.8963036736
       6        2.1615165030        2.4286646246       -3.1859448441
guidesymcheck> suggest replacing atom        6 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30083 E=     -119.9863123060 steps=   54 RMS= 0.72771E-02                               t=     1824.7
guidesymcheck> suggest replacing atom       60 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30084 E=     -120.9515922633 steps=   50 RMS= 0.63159E-02                               t=     1824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30085 E=    -119.893523672011     steps=   64 RMS= 0.66676E-02 Markov E=    -120.991808471690     t=     1824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30086 E=    -120.067635941361     steps=   98 RMS= 0.69129E-02 Markov E=    -120.991808471690     t=     1824.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30087 E=    -120.881919002495     steps=   90 RMS= 0.79564E-02 Markov E=    -120.991808471690     t=     1824.8
guidesymopt> initial guidesym value for identity orientation=    -19.59472545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53051513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65242659     iterations=     8 aa    -0.325698        0.207087        -2.26592    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05619747     iterations=    25 aa     -1.19951        -1.73779        0.188233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03420050     iterations=     8 aa      2.14437        -1.46365        -1.13283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53051513     iterations=     7 aa    -0.837644        0.443772        0.446275    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05619747     iterations=    25 aa     -2.08133       -0.611472       -0.618088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48155240     iterations=    12 aa      1.42132        0.943589         1.83086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.54586632     iterations=    11 aa     0.640304E-01    0.301329         1.53692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05087848     iterations=    15 aa     -3.02055        0.669492         1.65002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82846429     iterations=    12 aa     -1.88021         2.10931       -0.732801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03420050     iterations=    13 aa    -0.953150        0.229159        -1.55413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79511396     iterations=    11 aa      1.86069       -0.292698       -0.551975E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94664456     iterations=    19 aa    -0.559185         2.21580       -0.691563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03420050     iterations=    16 aa      2.12684        0.815602       -0.247712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53051513     iterations=    10 aa      2.35312        0.508843        0.987789    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53051513     iterations=     9 aa     -1.01773        0.173898E-01     1.30936    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05619747     iterations=    13 aa     0.157662         1.08763         1.11669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82846429     iterations=    12 aa     -1.82779         2.16998       -0.744674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48155240     iterations=     6 aa      1.49989        0.380776         1.31837    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05619747     iterations=    10 aa      1.19519       -0.691968        -2.35678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05087848     iterations=    19 aa    -0.966415       -0.489459       -0.923798    
guidesymopt> BEST orientation guidesym value     -21.05619747     for aa     -2.081331649       -0.6114724408       -0.6180875478     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8819190     RMS=    0.7956398286E-02
guidesymcheck> mean and sd:         0.3896409319        0.3782666053 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6647146324        1.6647146324       -3.2440680532
guidesymcheck> mean and sd:         0.4054336708        0.4072965668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8094872101        3.4742018425       -3.2440680532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30088 E=    -118.903257007777     steps=   83 RMS= 0.73977E-02 Markov E=    -120.881919002495     t=     1824.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30089 E=    -119.797960677970     steps=  107 RMS= 0.75614E-02 Markov E=    -120.881919002495     t=     1825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30090 E=    -119.248440087404     steps=   88 RMS= 0.61013E-02 Markov E=    -120.881919002495     t=     1825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30091 E=    -120.882645337539     steps=   65 RMS= 0.68856E-02 Markov E=    -120.881919002495     t=     1825.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30092 E=    -120.492223415155     steps=  117 RMS= 0.79409E-02 Markov E=    -120.882645337539     t=     1825.1
guidesymopt> initial guidesym value for identity orientation=    -19.72750007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36989045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01314414     iterations=    10 aa     0.517788E-01     2.34143       -0.927613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71157044     iterations=    10 aa     -1.20497         1.27202        0.890211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78483683     iterations=    15 aa    -0.673245E-01     1.98808       -0.351229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36989045     iterations=    13 aa     0.890032        0.897379        -2.80592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90482988     iterations=     8 aa     0.779497        -1.20635         2.34426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01314414     iterations=    19 aa    -0.430394         2.22573       -0.711637    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36989045     iterations=    14 aa     0.194966        0.961566        -1.77838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90482988     iterations=    14 aa      1.31271         1.59677        0.986741E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71157044     iterations=    11 aa     -1.01695         1.38845        0.705465    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09296934     iterations=     8 aa     0.951039        -2.24109         1.29024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96179194     iterations=    22 aa      2.37367       -0.263315E-01   -0.611384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36989045     iterations=    10 aa      2.46944        0.669228         1.01640    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09296934     iterations=    17 aa     -2.00464         1.78680        -1.54071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01314414     iterations=    12 aa    -0.705817         2.11765       -0.571965    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09296934     iterations=     8 aa     -2.27810        0.228280        -1.02747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96179194     iterations=    13 aa    -0.165440E-01   -0.985563         1.78526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71157044     iterations=     8 aa     0.574935         1.62935       -0.750267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90482988     iterations=    11 aa      2.06942        0.530683       -0.668041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72661905     iterations=    10 aa     -2.32043        -1.43478        -2.06910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.50526670     iterations=     9 aa      2.01083        -2.29199       -0.605875    
guidesymopt> BEST orientation guidesym value     -21.09296934     for aa     -2.278103016        0.2282799893        -1.027465412     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4922234     RMS=    0.7940905386E-02
guidesymcheck> mean and sd:         0.4113168966        0.4330710412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3921040627        0.4008807440 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30093 E=    -120.729728768744     steps=   82 RMS= 0.69478E-02 Markov E=    -120.492223415155     t=     1825.2
guidesymopt> initial guidesym value for identity orientation=    -19.78221654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43572189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01405466     iterations=     8 aa    -0.840999       -0.210537       -0.799412    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98758130     iterations=     8 aa     0.810720       -0.899657        0.647080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98758130     iterations=     7 aa     0.929147       -0.806731        0.860327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43572189     iterations=    14 aa      2.34814       -0.215579        0.772560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98886214     iterations=    21 aa     0.417986        0.527837         1.01152    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14750094     iterations=    24 aa    -0.806474        -1.96804        0.484635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01405466     iterations=     9 aa     0.934021         2.15879        0.497134    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14750094     iterations=    14 aa     0.817495        0.664744       -0.173784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80547061     iterations=     8 aa     0.363793E-01    -1.63244       -0.232593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85827253     iterations=    15 aa     0.512973E-01    0.513731E-01     2.09165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86451849     iterations=     9 aa    -0.366467         2.13676         1.55082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06762260     iterations=    12 aa      1.05744       -0.121942         1.28351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73220701     iterations=    16 aa     -1.41605       -0.693961         1.03743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53891418     iterations=    13 aa     -1.21973        0.760327E-01     2.88828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72566553     iterations=    14 aa      1.28631       -0.177300       -0.390400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43572189     iterations=    12 aa      1.56906        -1.59188        0.397270E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00856416     iterations=    14 aa    -0.849292       -0.172444        -1.19460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99349077     iterations=     7 aa    -0.599063         2.27908         1.20034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55648606     iterations=    13 aa    -0.339974       -0.130318       -0.743357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43572189     iterations=    23 aa    -0.829179        0.412721        0.682618    
guidesymopt> BEST orientation guidesym value     -21.14750094     for aa     0.8174952745        0.6647442603       -0.1737844400     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7297288     RMS=    0.6947825345E-02
guidesymcheck> mean and sd:         0.3590349650        0.3542189742 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3684337682        0.3793966159 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30094 E=    -120.157194771373     steps=   72 RMS= 0.57885E-02 Markov E=    -120.729728768744     t=     1825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30095 E=    -120.748100922677     steps=   55 RMS= 0.75371E-02 Markov E=    -120.729728768744     t=     1825.3
guidesymopt> initial guidesym value for identity orientation=    -19.80177949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83238579    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.89236058     iterations=    10 aa     -1.39443        0.111509        -1.08256    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.99821350     iterations=     9 aa      1.10422       -0.627775         1.19230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59249226     iterations=    13 aa    -0.404888       -0.232133         2.90183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83238579     iterations=     9 aa      1.23916         1.35725        -2.36649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55041850     iterations=    14 aa     0.327308       -0.162862        -1.70305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87651458     iterations=     9 aa     -2.18366        -2.21529        0.848890E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14046503     iterations=    13 aa      1.20357       -0.306420        -1.83473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70031641     iterations=     9 aa    -0.859874        -1.95249         1.40173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74088465     iterations=    17 aa     -1.05321        -1.42402         1.75632    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14046503     iterations=     9 aa     -2.22461         1.02333        -1.32826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59646293     iterations=    10 aa    -0.393765        -1.17949         2.45114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46764869     iterations=     9 aa     -1.01782        0.463406E-02     1.53800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06693581     iterations=     6 aa     -2.35062       -0.393382         1.09979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74088465     iterations=    13 aa     -1.40941        0.451576       -0.191075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66498883     iterations=    12 aa     -2.10029        0.507424        -1.71771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69259458     iterations=     8 aa    -0.700259        -1.51243         1.52842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84987483     iterations=     8 aa     0.663852         1.43995       -0.927852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49129115     iterations=    12 aa     -1.10734        0.915119         1.69228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46764869     iterations=    10 aa      2.30010         1.37016         1.28595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74088465     iterations=    11 aa      1.47161       -0.824971       -0.481251    
guidesymopt> BEST orientation guidesym value     -21.14046503     for aa      1.203574597       -0.3064195228        -1.834729358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7481009     RMS=    0.7537082645E-02
guidesymcheck> mean and sd:         0.3547826532        0.3454868553 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3671500971        0.3754094291 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30096 E=    -120.023842372771     steps=  125 RMS= 0.76858E-02 Markov E=    -120.748100922677     t=     1825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30097 E=    -120.748555927094     steps=   79 RMS= 0.67769E-02 Markov E=    -120.748100922677     t=     1825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30098 E=    -120.668534569492     steps=   69 RMS= 0.61431E-02 Markov E=    -120.748555927094     t=     1825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30099 E=    -118.947579251261     steps=   97 RMS= 0.76419E-02 Markov E=    -120.748555927094     t=     1825.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30100 E=    -120.289007348077     steps=  141 RMS= 0.60361E-02 Markov E=    -120.748555927094     t=     1825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30101 E=    -119.874698114181     steps=  132 RMS= 0.76286E-02 Markov E=    -120.748555927094     t=     1825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30102 E=    -120.688216425657     steps=   78 RMS= 0.77762E-02 Markov E=    -120.748555927094     t=     1825.8
guidesymopt> initial guidesym value for identity orientation=    -19.96112563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15669485    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23544745     iterations=     8 aa      2.00739        0.874017       -0.219332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03154629     iterations=     8 aa     -1.40974       -0.669435        -1.17045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05897789     iterations=    12 aa     -1.84314        -1.80535        0.329050    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35468338     iterations=    20 aa     0.154830         2.25261       -0.862095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23544745     iterations=    10 aa     -1.04506        0.254803        -1.54191    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.35670041     iterations=    20 aa     0.920967       -0.828803         2.84684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28173921     iterations=    13 aa    -0.285950E-01    -2.45996       -0.703150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87139469     iterations=     8 aa      1.12072        -2.24436        -1.01784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28173921     iterations=    15 aa      2.45181       -0.227468        0.708958    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35468338     iterations=    19 aa     -2.23925        -1.40100         1.45978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85939606     iterations=    10 aa     -1.31342       -0.804048        0.956215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05897789     iterations=     9 aa    -0.294997        -2.76414        0.767558    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41840157     iterations=     8 aa     -1.03436        -2.17715        -1.17503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94141683     iterations=    10 aa     0.875694         1.03856         1.34942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10425991     iterations=     4 aa     -1.40354        0.659208        -2.67341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35468338     iterations=    14 aa      1.00545       -0.352092        0.995492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12384013     iterations=     7 aa     0.435677        -1.43592         1.79066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80252318     iterations=    10 aa      1.42534        -1.27978        0.474485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95534985     iterations=    14 aa      1.18194        -1.23694        0.922028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98044399     iterations=     7 aa     0.506066       -0.907630        -1.44212    
guidesymopt> BEST orientation guidesym value     -20.41840157     for aa     -1.034359493        -2.177145976        -1.175028101     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6882164     RMS=    0.7776153348E-02
guidesymcheck> mean and sd:         0.5026219935        0.3902875603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9089172031        1.9089172031       -3.3144268577
guidesymcheck> mean and sd:         0.4854529371        0.3440236657 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30103 E=    -119.971687996918     steps=  101 RMS= 0.77620E-02 Markov E=    -120.688216425657     t=     1825.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30104 E=    -120.683924352302     steps=   93 RMS= 0.66181E-02 Markov E=    -120.688216425657     t=     1825.9
guidesymopt> initial guidesym value for identity orientation=    -19.92738943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21463149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10885939     iterations=    11 aa     0.652251E-01   -0.688380E-01   -0.692403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15765141     iterations=    13 aa     0.808114        -1.44007         2.15519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91450485     iterations=    16 aa    -0.600723        -1.58176       -0.867840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84074165     iterations=     8 aa    -0.377441         1.04894        -2.14851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05613020     iterations=    14 aa     -2.23245         1.56238       -0.697194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84074165     iterations=     8 aa     0.884215         2.48165         1.20703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87987655     iterations=    15 aa     0.956589        0.885122         1.14732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10885939     iterations=    13 aa    -0.558287E-01   -0.129247        -3.02216    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36368209     iterations=    16 aa     0.258311        -1.01849       -0.777874    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38263434     iterations=    10 aa      2.03978        0.722048       -0.314565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36368209     iterations=     9 aa     -1.95836        0.928310        0.530402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84074165     iterations=     9 aa    -0.243131        -2.84726        -1.36414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22710640     iterations=    16 aa     -1.61231         2.21583         1.16417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94048349     iterations=    17 aa     0.531981        -1.70079        -1.80246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20156275     iterations=    15 aa     -2.50027         1.37970         1.71760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10885939     iterations=    15 aa      2.98146        -1.25365       -0.101980E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95551185     iterations=    22 aa     -1.68593         1.46973       -0.428233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94048349     iterations=     9 aa    -0.522079        -2.14912         1.98512    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80625142     iterations=     7 aa     0.774600        0.719781        0.649946E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10885939     iterations=     8 aa     0.771673E-01   -0.522756E-01   -0.258879    
guidesymopt> BEST orientation guidesym value     -20.80625142     for aa     0.7745995147        0.7197808187        0.6499458309E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6839244     RMS=    0.6618051750E-02
guidesymcheck> mean and sd:         0.4081259735        0.3273684645 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4181936045        0.3485153927 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30105 E=    -120.296076050708     steps=   78 RMS= 0.71654E-02 Markov E=    -120.683924352302     t=     1826.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30106 E=    -120.527959840540     steps=  105 RMS= 0.77592E-02 Markov E=    -120.683924352302     t=     1826.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30107 E=    -120.689368969609     steps=   53 RMS= 0.73036E-02 Markov E=    -120.683924352302     t=     1826.1
guidesymopt> initial guidesym value for identity orientation=    -19.91211934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26290210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75400001     iterations=    12 aa      1.47804       -0.972954       -0.721562    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20014899     iterations=    12 aa      1.78905         1.48849       -0.133959    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28179148     iterations=    17 aa     -2.35712       -0.262392         1.12443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19716472     iterations=    12 aa     -1.50367         1.26705        0.308495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01866339     iterations=     9 aa     -2.54514       -0.166321       -0.239020    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45682976     iterations=    12 aa     0.127058         1.10582        -1.35496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99505562     iterations=    11 aa      1.15153         2.68643        0.157943E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82993312     iterations=     8 aa      1.16439       -0.177998        -1.52986    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05667779     iterations=    14 aa      2.47795        -2.06619        0.292143E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05667779     iterations=    14 aa      2.31708         2.15968       -0.129892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45682976     iterations=     9 aa      2.24020         1.53060         1.51573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26290210     iterations=    15 aa     0.737128         1.74893        0.855471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20014899     iterations=     8 aa     0.316905       -0.935554         1.99903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45682976     iterations=    10 aa     0.985837        -1.88522       -0.180260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25377709     iterations=     8 aa    -0.894890        0.386023E-01     1.37289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84585585     iterations=    15 aa     -1.64333        0.235778       -0.464896E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35599362     iterations=     8 aa      1.78810        -1.96804        -1.45116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26290210     iterations=    11 aa     -1.41900        0.423860        -1.41813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28179148     iterations=    17 aa      1.04743       -0.281957         1.16919    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82993312     iterations=    13 aa      1.04479        0.283017       -0.789334    
guidesymopt> BEST orientation guidesym value     -20.82993312     for aa      1.164394626       -0.1779982615        -1.529861848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6893690     RMS=    0.7303569131E-02
guidesymcheck> mean and sd:         0.4101853212        0.3265626890 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4149369164        0.3406250423 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30108 E=    -120.689408227316     steps=   56 RMS= 0.68773E-02 Markov E=    -120.689368969609     t=     1826.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30109 E=    -119.588179780264     steps=   91 RMS= 0.69548E-02 Markov E=    -120.689408227316     t=     1826.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30110 E=    -119.156108789584     steps=  142 RMS= 0.73583E-02 Markov E=    -120.689408227316     t=     1826.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30111 E=    -119.557707257072     steps=  119 RMS= 0.74374E-02 Markov E=    -120.689408227316     t=     1826.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30112 E=    -120.513731634977     steps=  102 RMS= 0.66293E-02 Markov E=    -120.689408227316     t=     1826.4
guidesymopt> initial guidesym value for identity orientation=    -19.79141767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25450744    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25450744     iterations=    10 aa    -0.822598       -0.594380       -0.739448E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85387809     iterations=    10 aa      1.14193       -0.455685        -1.88125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11828432     iterations=    15 aa    -0.976251         2.14540         1.79565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25932378     iterations=     8 aa     0.987826       -0.672976        0.585448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27576590     iterations=    20 aa     0.794385         2.19734        -1.12780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89248653     iterations=    10 aa     0.184934         2.16359        -2.05426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96448488     iterations=     8 aa    -0.747796        -3.23279       -0.983035E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75246336     iterations=     9 aa     0.110273E-01     2.19768         1.87262    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85387809     iterations=    13 aa     -2.23540        0.189968       -0.872533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25450744     iterations=     9 aa    -0.103527        -1.12098         1.47041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11828432     iterations=     6 aa      1.86545        0.214915       -0.640560    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27576590     iterations=    13 aa     0.942183       -0.511687        0.765380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12728147     iterations=    13 aa      1.04967        -1.06899         2.49584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85035957     iterations=     9 aa      1.81968        -1.70931       -0.601139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88003850     iterations=     8 aa     -2.18787       -0.579915        0.723185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27576590     iterations=    19 aa     0.347051         2.22440       -0.932735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27576590     iterations=    22 aa     -1.50447         1.47019        0.176097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27576590     iterations=    22 aa      1.26976        0.700560         2.49718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30905667     iterations=    19 aa      2.25157         1.53742         1.53369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81152203     iterations=     9 aa      2.50498        -1.63366        0.899094    
guidesymopt> BEST orientation guidesym value     -20.85387809     for aa     -2.235399471        0.1899684666       -0.8725326659     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5137316     RMS=    0.6629303817E-02
guidesymcheck> mean and sd:         0.4134762077        0.3564441310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5048450307        1.5048450307       -3.4164792107
guidesymcheck> mean and sd:         0.4233305937        0.3630967413 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30113 E=    -118.195725371527     steps=   91 RMS= 0.59351E-02 Markov E=    -120.513731634977     t=     1826.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30114 E=    -120.056152137689     steps=  127 RMS= 0.75807E-02 Markov E=    -120.513731634977     t=     1826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30115 E=    -120.513794039547     steps=   56 RMS= 0.73373E-02 Markov E=    -120.513731634977     t=     1826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30116 E=    -119.668743146802     steps=   85 RMS= 0.63590E-02 Markov E=    -120.513794039547     t=     1826.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30117 E=    -119.854993614209     steps=  125 RMS= 0.54430E-02 Markov E=    -120.513794039547     t=     1826.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30118 E=    -119.182729049946     steps=   92 RMS= 0.73648E-02 Markov E=    -120.513794039547     t=     1826.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30119 E=    -120.513648738293     steps=   78 RMS= 0.62649E-02 Markov E=    -120.513794039547     t=     1826.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30120 E=    -119.037263056938     steps=   57 RMS= 0.62989E-02 Markov E=    -120.513648738293     t=     1826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30121 E=    -119.639389557415     steps=   90 RMS= 0.49605E-02 Markov E=    -120.513648738293     t=     1826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30122 E=    -119.656032351658     steps=  108 RMS= 0.57373E-02 Markov E=    -120.513648738293     t=     1827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30123 E=    -120.513952963159     steps=   57 RMS= 0.60508E-02 Markov E=    -120.513648738293     t=     1827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30124 E=    -120.387283567496     steps=   80 RMS= 0.77282E-02 Markov E=    -120.513952963159     t=     1827.1
guidesymopt> initial guidesym value for identity orientation=    -19.74547164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11723440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99575340     iterations=    13 aa    -0.371853         1.32755        0.217270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88048014     iterations=     8 aa     0.110004E-01   -0.123619       -0.461789E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78724578     iterations=     8 aa      2.21154       -0.255060        -1.65721    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.11723440     iterations=    10 aa     0.519075         1.87810        0.987104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77840976     iterations=     9 aa     -1.87994         1.07868       -0.139618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86757647     iterations=     9 aa     0.797617         1.78413         2.05200    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.29228269     iterations=    10 aa     -1.22049       -0.936890        -2.21717    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.29504065     iterations=    12 aa      2.33240       -0.849212E-02     1.06241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10277557     iterations=     7 aa      1.83002         1.04057       -0.484423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24048592     iterations=     6 aa     0.790735       -0.891975        0.126671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85632832     iterations=     9 aa      1.21256         2.41996        0.967024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65229814     iterations=     8 aa     0.502377       -0.721809         1.44520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70096360     iterations=    11 aa     0.115455        -2.00168        -1.07617    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72769116     iterations=    15 aa     -1.38690        -1.60000        0.223521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88048014     iterations=     9 aa     0.143198       -0.539829E-01     2.19347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23404948     iterations=     8 aa     0.578137       -0.873028       -0.141540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11723440     iterations=    12 aa     -1.31803        0.994482        -2.01815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03956476     iterations=    16 aa      1.69561         1.33739       -0.559233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85632832     iterations=    12 aa    -0.629308       -0.506108         1.44858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82751528     iterations=    14 aa     -1.38554         1.81571        -1.31407    
guidesymopt> BEST orientation guidesym value     -20.72769116     for aa     -1.386903702        -1.600000117        0.2235208627     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3872836     RMS=    0.7728198516E-02
guidesymcheck> mean and sd:         0.4252505450        0.3505920942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4935805687        1.4935805687       -3.5015184807
guidesymcheck> mean and sd:         0.4408167146        0.3651994635 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30125 E=    -119.925152063922     steps=   95 RMS= 0.75750E-02 Markov E=    -120.387283567496     t=     1827.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30126 E=    -118.202651077238     steps=  126 RMS= 0.73156E-02 Markov E=    -120.387283567496     t=     1827.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30127 E=    -120.017002033667     steps=   92 RMS= 0.60800E-02 Markov E=    -120.387283567496     t=     1827.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30128 E=    -120.619275166841     steps=   95 RMS= 0.72381E-02 Markov E=    -120.387283567496     t=     1827.3
guidesymopt> initial guidesym value for identity orientation=    -19.99727122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50056990    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65546317     iterations=    18 aa    -0.746313        0.725540        0.342911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14820226     iterations=    10 aa      2.48875         1.82255       -0.131029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55359234     iterations=    11 aa     -2.20369       -0.916059E-01   -0.701234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50056990     iterations=     9 aa      1.25180        0.638265         2.41393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14820226     iterations=    12 aa      3.14521       -0.430025E-01   -0.157955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16759231     iterations=    13 aa     -1.05043         1.14928         1.06392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50056990     iterations=    10 aa     0.902254         2.19767        -1.18341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32394901     iterations=    10 aa    -0.251063       -0.808604         1.19070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59437721     iterations=    14 aa    -0.767834E-02    0.905311        -1.47233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32394901     iterations=    10 aa      2.29488        -1.30806        -1.01416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98727480     iterations=    10 aa     0.504402       -0.863301E-02    -1.08016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50056990     iterations=    12 aa     0.664435       -0.795912        0.420915E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16759231     iterations=     8 aa     -1.41334        -1.24313        -1.35423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17278117     iterations=    15 aa     -2.05142        0.775775E-01     2.09166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06773667     iterations=    14 aa      1.50461        0.887839         1.39530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32394901     iterations=    14 aa      2.44043       -0.471060E-01   -0.626206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09233030     iterations=    11 aa      1.51175       -0.112424       -0.877830E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59437721     iterations=    16 aa    -0.526829        0.629318       -0.180843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98727480     iterations=     8 aa     -1.90946         2.28730       -0.719205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89150266     iterations=    10 aa    -0.202349        -1.21624       -0.104594    
guidesymopt> BEST orientation guidesym value     -20.65546317     for aa    -0.7463129259        0.7255400242        0.3429111147     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6192752     RMS=    0.7238149425E-02
guidesymcheck> mean and sd:         0.4877924199        0.3474772038 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4945261858        0.3763870752 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30129 E=    -119.895417114832     steps=   95 RMS= 0.69272E-02 Markov E=    -120.619275166841     t=     1827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30130 E=    -120.487592602369     steps=   52 RMS= 0.73019E-02 Markov E=    -120.619275166841     t=     1827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30131 E=    -120.051320331431     steps=  133 RMS= 0.77908E-02 Markov E=    -120.619275166841     t=     1827.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30132 E=    -119.600474614951     steps=  141 RMS= 0.75284E-02 Markov E=    -120.619275166841     t=     1827.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30133 E=    -119.617127331798     steps=   67 RMS= 0.74457E-02 Markov E=    -120.619275166841     t=     1827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30134 E=    -120.497384653879     steps=   57 RMS= 0.54902E-02 Markov E=    -120.619275166841     t=     1827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30135 E=    -119.903695215546     steps=  133 RMS= 0.70394E-02 Markov E=    -120.619275166841     t=     1827.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30136 E=    -120.100588126751     steps=   75 RMS= 0.57232E-02 Markov E=    -120.619275166841     t=     1827.8
guidesymopt> initial guidesym value for identity orientation=    -19.80139533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90142219    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77365693     iterations=    11 aa      1.47615        -1.14774         1.96860    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20464123     iterations=    11 aa     0.200794         2.48494        0.694533    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20464123     iterations=    11 aa     0.884160       -0.856416         3.02708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42772937     iterations=    14 aa     0.599359        -2.40043         1.21920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42035277     iterations=     9 aa     0.654010       -0.830074       -0.310429E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95546602     iterations=    10 aa    -0.869641        0.538415        -1.58674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77092221     iterations=    12 aa      1.91457       -0.644623E-01    -1.47958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93894761     iterations=    12 aa      2.15600        -1.37972         1.56341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93894761     iterations=    18 aa     -1.92442       -0.948119       -0.831126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20464123     iterations=    12 aa     0.654308         2.34933        0.530514    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48399259     iterations=    14 aa    -0.464055        0.925528       -0.254827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42772937     iterations=    21 aa     0.787409        -2.39204         1.27755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42772937     iterations=     7 aa     0.871646        0.472503       -0.296507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91545714     iterations=     9 aa      1.19968        -1.20960        0.432770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86774886     iterations=     7 aa    -0.211331        -2.04343        -1.91945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04024879     iterations=     8 aa    -0.410656        -1.69847       -0.384240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90142219     iterations=    15 aa    -0.148413        0.480159E-01    -2.77007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42772937     iterations=    11 aa     0.853540        0.501454       -0.233374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20464123     iterations=    17 aa    -0.686586         2.54168        0.952583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96626057     iterations=    12 aa     0.590213        -1.48864        -2.51011    
guidesymopt> BEST orientation guidesym value     -20.48399259     for aa    -0.4640547666        0.9255277920       -0.2548265859     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1005881     RMS=    0.5723245443E-02
guidesymcheck> mean and sd:         0.5058129213        0.3678001012 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5083835596        0.3942792194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7215470350        2.0602730710       -3.5913473025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30137 E=    -119.840371601664     steps=   91 RMS= 0.79617E-02 Markov E=    -120.100588126751     t=     1827.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30138 E=    -119.986962161582     steps=  113 RMS= 0.53585E-02 Markov E=    -120.100588126751     t=     1827.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30139 E=    -119.713061820809     steps=   99 RMS= 0.71245E-02 Markov E=    -120.100588126751     t=     1828.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30140 E=    -119.613504259909     steps=  106 RMS= 0.59818E-02 Markov E=    -120.100588126751     t=     1828.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30141 E=    -120.096784385649     steps=   88 RMS= 0.71521E-02 Markov E=    -120.100588126751     t=     1828.1
guidesymopt> initial guidesym value for identity orientation=    -19.86883186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36329611    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45928886     iterations=     8 aa     -1.84483        -1.12593       -0.148004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37494621     iterations=    21 aa      2.38955       -0.378473        0.625649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43064667     iterations=    26 aa    -0.843673        0.621169        0.593243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36329611     iterations=    15 aa      2.11680         1.69528        -1.57730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88882383     iterations=     8 aa      1.51664       -0.934556       -0.735527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36329611     iterations=    15 aa     0.635362       -0.840552       -0.430225E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00425074     iterations=    10 aa    -0.545412       -0.781646         1.86524    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45928886     iterations=    12 aa     0.491376        0.879050        0.705637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37494621     iterations=    11 aa      2.02799        -1.17815        0.274643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43064667     iterations=    12 aa      1.07154        0.973284        -2.53541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15299350     iterations=    12 aa    -0.977634       -0.503055       -0.679865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03749303     iterations=     9 aa      1.28312       -0.593487       -0.842196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92676127     iterations=     9 aa     0.501765        0.432226        0.745631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78411592     iterations=     7 aa      2.01074        0.870755        -1.34684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93062671     iterations=    10 aa    -0.152096        0.589886        -1.53321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36329611     iterations=    12 aa     0.809783       -0.683967        0.359252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88716634     iterations=     9 aa     0.672722        0.106906        -1.55074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75840199     iterations=     8 aa     -1.56729       -0.468804        0.985534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94608054     iterations=    19 aa    -0.226138         1.56185         2.47838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15299350     iterations=    13 aa      1.73079         1.15712       -0.323625    
guidesymopt> BEST orientation guidesym value     -20.45928886     for aa     -1.844831107        -1.125930783       -0.1480043002     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0967844     RMS=    0.7152073487E-02
guidesymcheck> mean and sd:         0.4414578891        0.3504535119 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5606060482        1.5606060482       -3.2195868482
      42        1.8204766280        1.8204766280       -3.6253427450
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30142 E=     -119.3330551805 steps=   99 RMS= 0.58461E-02                               t=     1828.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30143 E=     -119.1483130420 steps=   55 RMS= 0.79654E-02                               t=     1828.2
guidesymcheck> mean and sd:         0.4679883211        0.3545531866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5379041840        1.8614535885       -3.6201578900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30144 E=    -118.692348905925     steps=  146 RMS= 0.73642E-02 Markov E=    -120.096784385649     t=     1828.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30145 E=    -119.328937156158     steps=  101 RMS= 0.70249E-02 Markov E=    -120.096784385649     t=     1828.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30146 E=    -119.395210226415     steps=  114 RMS= 0.49767E-02 Markov E=    -120.096784385649     t=     1828.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30147 E=    -119.265903749184     steps=  168 RMS= 0.64907E-02 Markov E=    -120.096784385649     t=     1828.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30148 E=    -118.808043113062     steps=   89 RMS= 0.57226E-02 Markov E=    -120.096784385649     t=     1828.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30149 E=    -118.783996815583     steps=   80 RMS= 0.69370E-02 Markov E=    -120.096784385649     t=     1828.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30150 E=    -120.266387443708     steps=   83 RMS= 0.62289E-02 Markov E=    -120.096784385649     t=     1828.7
guidesymopt> initial guidesym value for identity orientation=    -19.98184408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07987825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15559470     iterations=    20 aa     0.118215       -0.763762        -1.43647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09626716     iterations=    10 aa    -0.988764       -0.994615E-01    0.536958    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18275777     iterations=    20 aa      2.35271         1.04028         1.43895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01231134     iterations=    12 aa     -2.65826        0.408136       -0.351476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49223313     iterations=    15 aa     0.152741         2.51152        0.761210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28690812     iterations=    27 aa     0.500389E-01    -1.02875        -1.59450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09460733     iterations=     8 aa     0.743338        -1.50353        -1.22465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05287176     iterations=     9 aa    -0.995711        -2.33805        -1.39581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28690812     iterations=    11 aa     0.908585        0.931797         2.63057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46266037     iterations=    16 aa      1.71566         1.41759       -0.424705E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18275777     iterations=    11 aa    -0.496177E-01    -2.19823       -0.744612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08527982     iterations=    14 aa     -1.56692       -0.612310        0.671588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46266037     iterations=    10 aa    -0.288817E-01    -1.01820         1.50040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34406861     iterations=    13 aa    -0.824749        0.142843         1.24386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95342032     iterations=    13 aa      1.93681         1.70294        0.772307    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49223313     iterations=    10 aa      2.47225       -0.622213       -0.828757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95502058     iterations=    13 aa     -1.48915       -0.324930         1.75300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28690812     iterations=    25 aa     0.326997       -0.903851        -1.04893    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74673098     iterations=     7 aa      1.05912       -0.311276        -1.79602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98889527     iterations=    10 aa    -0.218037        -1.56624       -0.445239    
guidesymopt> BEST orientation guidesym value     -20.74673098     for aa      1.059121206       -0.3112757234        -1.796024162     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2663874     RMS=    0.6228942117E-02
guidesymcheck> mean and sd:         0.4077661723        0.3022495902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4537626229        1.4537626229       -3.2631329597
guidesymcheck> mean and sd:         0.4551610081        0.3995072098 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.8485204693        2.6315875095       -3.5579592967
      45        1.8544350218        2.0264634880       -3.1973800169
guidesymcheck> suggest replacing atom       45 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30151 E=     -119.7135151009 steps=  141 RMS= 0.66967E-02                               t=     1828.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30152 E=     -119.8397151713 steps=   84 RMS= 0.78533E-02                               t=     1828.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30153 E=    -119.843201394785     steps=   70 RMS= 0.67725E-02 Markov E=    -120.266387443708     t=     1828.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30154 E=    -119.584728198150     steps=  105 RMS= 0.69762E-02 Markov E=    -120.266387443708     t=     1828.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30155 E=    -120.208838275246     steps=  141 RMS= 0.60948E-02 Markov E=    -120.266387443708     t=     1829.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30156 E=    -119.572868799775     steps=  170 RMS= 0.71777E-02 Markov E=    -120.266387443708     t=     1829.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30157 E=    -120.265790022195     steps=   74 RMS= 0.71869E-02 Markov E=    -120.266387443708     t=     1829.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30158 E=    -118.547476801377     steps=  126 RMS= 0.62011E-02 Markov E=    -120.265790022195     t=     1829.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30159 E=    -118.886693872539     steps=   90 RMS= 0.79744E-02 Markov E=    -120.265790022195     t=     1829.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30160 E=    -119.748354921224     steps=   73 RMS= 0.62985E-02 Markov E=    -120.265790022195     t=     1829.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30161 E=    -119.476091962917     steps=  110 RMS= 0.79086E-02 Markov E=    -120.265790022195     t=     1829.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30162 E=    -120.108827405478     steps=   54 RMS= 0.77757E-02 Markov E=    -120.265790022195     t=     1829.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30163 E=    -120.257580752194     steps=  136 RMS= 0.56073E-02 Markov E=    -120.265790022195     t=     1829.5
guidesymopt> initial guidesym value for identity orientation=    -20.30639217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54849441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16867455     iterations=    14 aa    -0.277072        -1.47251        0.522420E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39537760     iterations=    12 aa     0.799027         1.60161         2.56637    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57780504     iterations=    13 aa      1.07489        0.556714E-01    -1.73536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18474331     iterations=     5 aa      2.45311        0.496580       -0.667333E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54866484     iterations=    21 aa     -1.03504        0.169869         1.29513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54866484     iterations=     8 aa    -0.938235E-01     1.02311        -1.11657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39516162     iterations=    21 aa     0.259050        0.226277E-01     1.64009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18016106     iterations=    14 aa    -0.453465       -0.582664         2.38844    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62570954     iterations=     9 aa      1.01660       -0.848286         2.59043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45433774     iterations=    11 aa    -0.538870         2.26061       -0.771104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54866484     iterations=    19 aa     -1.16052       -0.558300         2.36901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03590525     iterations=    14 aa      1.27021       -0.889811         1.57265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54866484     iterations=    17 aa     -2.00916        -1.86496        -1.44146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43153258     iterations=     8 aa     0.235867         1.54249       -0.424428    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85770728     iterations=    17 aa     -1.63238         1.42371        0.232302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66512086     iterations=    14 aa    -0.305627        -2.38967        0.724146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43153258     iterations=     7 aa      1.99938        0.518647        -2.09957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62570954     iterations=    10 aa     0.806713       -0.925962         2.32272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39537760     iterations=     8 aa      1.25506       -0.934396E-02    0.778835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39516162     iterations=     7 aa     0.161942       -0.165892       -0.120404    
guidesymopt> BEST orientation guidesym value     -20.85770728     for aa     -1.632382019         1.423705563        0.2323021165     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2575808     RMS=    0.5607333502E-02
guidesymcheck> mean and sd:         0.4691759660        0.3592691128 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4496933914        0.3244732900 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30164 E=    -119.359154800302     steps=  100 RMS= 0.62549E-02 Markov E=    -120.257580752194     t=     1829.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30165 E=    -119.373260943959     steps=   91 RMS= 0.65323E-02 Markov E=    -120.257580752194     t=     1829.6
guidesymopt> initial guidesym value for identity orientation=    -20.36920072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84188426    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10702813     iterations=    13 aa     -2.20975        -1.64799         1.50186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84188426     iterations=    13 aa     0.910130       -0.527787        -2.06381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70230644     iterations=     6 aa    -0.329278         2.17696        0.877169    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10702813     iterations=     7 aa     0.285432       -0.977128       -0.656641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84188426     iterations=     9 aa     -1.66033        -1.57678        0.178209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39472359     iterations=    21 aa      1.15884       -0.592882       -0.552560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65584186     iterations=     7 aa      2.07602       -0.739120        -1.57747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84188426     iterations=    13 aa     0.893620       -0.614402        -2.20121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35491598     iterations=    10 aa      2.89496        0.865608        0.789388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64640160     iterations=     8 aa     0.122913        0.896291        -1.86384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84188426     iterations=    12 aa     0.215004        -2.53155         1.01798    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30215076     iterations=     9 aa    -0.725001        -1.37397         2.18426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56373051     iterations=     6 aa    -0.414592        0.547613        -2.06771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64640160     iterations=    14 aa     0.332648E-01    0.876291        -1.68109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57003269     iterations=    12 aa      2.16870        0.773468         1.10455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57913763     iterations=    17 aa     0.103353        -2.28158       -0.751740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47295866     iterations=     8 aa      1.03619        0.695677         1.55717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35491598     iterations=    12 aa    -0.954703        -2.53732       -0.449570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57913763     iterations=    29 aa    -0.959202        0.309620        0.978671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57913763     iterations=    13 aa    -0.965925        0.296530         1.00489    
guidesymopt> BEST orientation guidesym value     -21.10702813     for aa     -2.209749036        -1.647985698         1.501864540     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3732609     RMS=    0.6532271417E-02
guidesymcheck> mean and sd:         0.4336872526        0.3728479419 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.6749818794        1.6749818794       -3.3244593915
      14        1.7518423310        1.7518423310       -3.1586075580
guidesymcheck> suggest replacing atom       14 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30166 E=     -120.1177212514 steps=   85 RMS= 0.66651E-02                               t=     1829.7
guidesymcheck> suggest replacing atom       42 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30167 E=     -120.1732530134 steps=   81 RMS= 0.65194E-02                               t=     1829.8
guidesymcheck> mean and sd:         0.4390694770        0.3698498158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8274723782        3.2399232109       -3.5085535471
guidesymcheck> new minimum improves the energy from     -119.3732609     to     -120.1732530    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30168 E=    -119.534390178942     steps=  104 RMS= 0.61810E-02 Markov E=    -120.173253013359     t=     1829.8
guidesymopt> initial guidesym value for identity orientation=    -19.93850430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47629385    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49525032     iterations=     9 aa      2.22876        0.380018       -0.506335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47629385     iterations=    21 aa     -2.35294        -1.33626         1.31826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12422118     iterations=    14 aa      1.65598        -1.25658        0.266521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86437845     iterations=    11 aa     -1.47440        -1.71140         1.50896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12266693     iterations=     6 aa    -0.379173         1.58807        0.398943E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47629385     iterations=    12 aa      1.10240        0.279886         2.11053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47629385     iterations=    13 aa     0.556343E-01   -0.969343        -1.12667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83941197     iterations=    20 aa    -0.315894        0.305332        0.813484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97073021     iterations=     9 aa    -0.859623         1.08335        -1.83919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00171118     iterations=     9 aa     0.313839       -0.187452        0.946689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83941197     iterations=    11 aa    -0.396063E-01    0.431575       -0.586206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12266693     iterations=     9 aa      1.28313       -0.986541         1.11830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09238681     iterations=     9 aa     -2.65246        0.977070        -1.19588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12266693     iterations=     9 aa     -2.07661       -0.482815        -2.26746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35670636     iterations=    14 aa     -2.24470         1.28046        -1.30644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09238681     iterations=    10 aa    -0.118991        -2.36863        0.388084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83941197     iterations=    13 aa      2.78446       -0.624071        0.507307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35670636     iterations=    16 aa      2.42241        -1.66979         1.51663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16201149     iterations=    21 aa    -0.791455       -0.388419        -1.16486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97073021     iterations=     9 aa      1.24981        -1.94746        -1.39313    
guidesymopt> BEST orientation guidesym value     -20.49525032     for aa      2.228759171        0.3800176499       -0.5063348351     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5343902     RMS=    0.6181006821E-02
guidesymcheck> mean and sd:         0.4523402660        0.3488821581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.6230245815        1.6230245815       -3.6153797895
guidesymcheck> mean and sd:         0.4749647619        0.3773898642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7713074966        3.0425793691       -3.7244305605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30169 E=    -119.790661225758     steps=   84 RMS= 0.70658E-02 Markov E=    -119.534390178942     t=     1829.9
guidesymopt> initial guidesym value for identity orientation=    -19.92658433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62413318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09731185     iterations=     9 aa      1.26177       -0.850202        -1.02581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12582074     iterations=    14 aa     0.381848         2.13818         1.48119    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64198426     iterations=    13 aa     -1.05861        0.761575        -2.19295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62413318     iterations=    17 aa      1.52349         2.10761        -1.53606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37362736     iterations=    10 aa     -2.22050        -1.05625         1.04395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78359852     iterations=    11 aa     -1.51351       -0.466176        -2.08993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54576857     iterations=    11 aa      1.15360       -0.751386        -2.79576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07235339     iterations=     8 aa     -1.07906        0.662144        0.458091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23478748     iterations=    10 aa     0.565470        -2.28769       -0.602793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04032533     iterations=    11 aa      1.48959       -0.848321         1.24642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17142453     iterations=    11 aa      1.75062        -1.51937         1.37436    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62413318     iterations=     9 aa     -1.25688        -1.13349        -2.83313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54576857     iterations=    11 aa    -0.903025        -2.04265        0.191601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09731185     iterations=     8 aa     -1.36353        -1.19173        0.996593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24815458     iterations=     9 aa     0.634466         1.18290        -2.47589    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64198426     iterations=    15 aa    -0.434221E-01     2.34838         1.09513    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64198426     iterations=     9 aa    -0.531696         2.39919         1.27473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40957934     iterations=     8 aa    -0.705261         2.35732       -0.330948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62413318     iterations=     9 aa     0.246067        -1.10943        -1.09104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14486031     iterations=     9 aa     0.810679        -1.82391       -0.760131    
guidesymopt> BEST orientation guidesym value     -20.64198426     for aa    -0.4342207070E-01     2.348381099         1.095132038     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7906612     RMS=    0.7065778352E-02
guidesymcheck> mean and sd:         0.5049647303        0.4379616907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4838518961        0.4078160121 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30170 E=    -119.550621128427     steps=  103 RMS= 0.72020E-02 Markov E=    -119.790661225758     t=     1830.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30171 E=    -119.510699629689     steps=  123 RMS= 0.78775E-02 Markov E=    -119.790661225758     t=     1830.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30172 E=    -119.428583087749     steps=   78 RMS= 0.78651E-02 Markov E=    -119.790661225758     t=     1830.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30173 E=    -119.776338209797     steps=  164 RMS= 0.56704E-02 Markov E=    -119.790661225758     t=     1830.2
guidesymopt> initial guidesym value for identity orientation=    -19.45558070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02862006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10761223     iterations=    10 aa    -0.337094        0.792931       -0.564580    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18248605     iterations=     8 aa    -0.855916       -0.354836       -0.483340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.47622042     iterations=     7 aa     -1.40626         1.36935         1.49290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59654699     iterations=     8 aa      1.19290       -0.615781       -0.671959    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.18248605     iterations=    26 aa      1.96562         1.05454       -0.176336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.51580317     iterations=    16 aa     -1.91856         1.51704         1.58027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64043897     iterations=    13 aa     0.170851       -0.154157E-01     2.46955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05524594     iterations=     9 aa     0.394532        0.883355        0.799118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10761223     iterations=    17 aa    -0.851578        0.269532         1.05178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05524594     iterations=     8 aa     0.665064        0.664350        0.123511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66981312     iterations=    15 aa     0.197164        0.258557        0.230586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.53771082     iterations=    18 aa      1.49591       -0.920676         1.19134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02862006     iterations=    13 aa      1.04142        0.416395E-01     1.53405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02862006     iterations=    15 aa     0.526603         2.38062        -1.02876    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.18248605     iterations=     8 aa    -0.984658        0.177014E-01    -1.24148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.51580317     iterations=    14 aa      2.37310       -0.827687        -1.64733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02862006     iterations=    14 aa     0.924888       -0.288623        0.909059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10761223     iterations=    18 aa     0.103750        0.939202        -1.51760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02862006     iterations=    14 aa     0.866716E-01    -1.00212        -1.27238    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.18248605     iterations=    17 aa      2.12888        0.723788       -0.354891    
guidesymopt> BEST orientation guidesym value     -20.18248605     for aa    -0.9846583700        0.1770135697E-01    -1.241476474     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7763382     RMS=    0.5670441961E-02
guidesymcheck> mean and sd:         0.4372251530        0.3066125871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3963659177        1.3963659177       -2.9232229146
guidesymcheck> mean and sd:         0.4302943727        0.2967053242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3802114269        1.9978419650       -3.4844447684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30174 E=    -118.031905830122     steps=  159 RMS= 0.66368E-02 Markov E=    -119.776338209797     t=     1830.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30175 E=    -119.167954186834     steps=  116 RMS= 0.75153E-02 Markov E=    -119.776338209797     t=     1830.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30176 E=    -119.415684198876     steps=  157 RMS= 0.77236E-02 Markov E=    -119.776338209797     t=     1830.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30177 E=    -118.589671273821     steps=  126 RMS= 0.74394E-02 Markov E=    -119.776338209797     t=     1830.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30178 E=    -120.106372674335     steps=   83 RMS= 0.56962E-02 Markov E=    -119.776338209797     t=     1830.6
guidesymopt> initial guidesym value for identity orientation=    -19.51865379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23396755    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39741515     iterations=    12 aa    -0.823929       -0.332636       -0.558265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74956914     iterations=    12 aa     0.417165        -1.06584        -2.93708    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21674803     iterations=     7 aa    -0.698102        -2.15596        0.577695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.24954655     iterations=    11 aa     -1.02789        0.830481       -0.984281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23396755     iterations=    24 aa     -1.97648         1.05823        0.348406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.52857073     iterations=    10 aa     0.679332         1.48951        -1.09320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30860002     iterations=    17 aa      1.90918        -1.26110        0.287779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21674803     iterations=    20 aa     -2.14631       -0.659938       -0.476927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21674803     iterations=    14 aa     -2.35078        0.246383       -0.888219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23396755     iterations=    13 aa    -0.428284        -1.05860        -2.09360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30860002     iterations=    11 aa      2.43199       -0.293596E-01    0.845955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23396755     iterations=    12 aa    -0.321080        -1.05705        -1.93524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23396755     iterations=    23 aa     0.309214       -0.897741       -0.795601    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39741515     iterations=     7 aa      2.01826         1.04899       -0.214891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23396755     iterations=    19 aa     0.874208         2.35279        -1.12084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23396755     iterations=    17 aa    -0.841712         2.08805       -0.412779    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74956914     iterations=    11 aa    -0.180525        -2.66066        0.937327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.41475528     iterations=    17 aa     0.683297        0.234938         1.26435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30860002     iterations=    11 aa      2.20992         1.74404         1.30694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52857073     iterations=    15 aa     0.937663        -1.34175        0.526763    
guidesymopt> BEST orientation guidesym value     -20.39741515     for aa    -0.8239294200       -0.3326363349       -0.5582645118     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1063727     RMS=    0.5696245737E-02
guidesymcheck> mean and sd:         0.4481733315        0.3049939984 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670894351        0.3267442745 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30179 E=    -120.104509029022     steps=   71 RMS= 0.60112E-02 Markov E=    -120.106372674335     t=     1830.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30180 E=    -119.103261670773     steps=  154 RMS= 0.65816E-02 Markov E=    -120.104509029022     t=     1830.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30181 E=    -119.369896853426     steps=   76 RMS= 0.75658E-02 Markov E=    -120.104509029022     t=     1830.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30182 E=    -120.467550397767     steps=  120 RMS= 0.70598E-02 Markov E=    -120.104509029022     t=     1830.9
guidesymopt> initial guidesym value for identity orientation=    -19.43506830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11061182    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22181094     iterations=     8 aa    -0.545183        0.720311        0.170059    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63727077     iterations=    18 aa    -0.936426        0.669628        -2.50375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59435692     iterations=    21 aa     -1.32102         2.74458        -1.56112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83664690     iterations=     9 aa    -0.599889       -0.779764         2.07687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13069660     iterations=    21 aa     -2.09631        0.534603E-01    0.745758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13069660     iterations=    14 aa     0.918381       -0.655093        0.519249E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63727077     iterations=     9 aa     -1.08488         2.42145         1.13332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22301095     iterations=     8 aa      1.27299        -1.81018       -0.990955E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83664690     iterations=    19 aa    -0.647072        0.525709       -0.920142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13069660     iterations=    18 aa      1.10717         1.05638         2.37718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89090901     iterations=    16 aa      1.44547       -0.912353         1.12440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10646489     iterations=    11 aa      1.05277        0.831427         2.43255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80328153     iterations=    12 aa      1.09247         1.31737        0.975688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07631870     iterations=    10 aa     -2.32332       -0.151559         1.03956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73424266     iterations=    13 aa      1.30040        0.625091        0.309784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63230955     iterations=    11 aa     0.497726       -0.492444         1.69685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55523480     iterations=    15 aa     0.204510       -0.303743E-01   -0.121056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83642097     iterations=    10 aa     -1.23820        0.694073         1.38360    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63727077     iterations=    16 aa     0.450164         2.34490        0.643492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59435692     iterations=    13 aa     0.245710         1.00943         1.06526    
guidesymopt> BEST orientation guidesym value     -20.63727077     for aa     -1.084883329         2.421454825         1.133321426     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4675504     RMS=    0.7059846097E-02
guidesymcheck> mean and sd:         0.4827889091        0.4104737700 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4497426988        0.3538726993 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30183 E=    -120.061403315560     steps=  138 RMS= 0.66404E-02 Markov E=    -120.467550397767     t=     1831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30184 E=    -120.191798678197     steps=  153 RMS= 0.58416E-02 Markov E=    -120.467550397767     t=     1831.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30185 E=    -120.503863402632     steps=  135 RMS= 0.61696E-02 Markov E=    -120.467550397767     t=     1831.2
guidesymopt> initial guidesym value for identity orientation=    -19.75956830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01356328    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72919502     iterations=    10 aa     -1.11952         2.40151         1.14162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29432308     iterations=    23 aa    -0.487345         2.32204        0.611694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80666252     iterations=    15 aa     0.507526        0.213301       -0.539065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07628571     iterations=    10 aa     -1.17209       -0.461155         2.50000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17506265     iterations=     9 aa      2.12109         1.74457         1.21652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91743313     iterations=    11 aa      1.09427        0.126230        0.266468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37315001     iterations=    14 aa      1.14211        0.224872        -1.33839    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72919502     iterations=    14 aa    -0.926028       -0.229846E-01    -1.35771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37315001     iterations=    11 aa     -1.87042        -1.00038       -0.545184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25096445     iterations=     8 aa     0.892096       -0.606566       -0.325421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86376114     iterations=    14 aa    -0.490895E-01    0.134965       -0.878630    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94934207     iterations=     8 aa      1.11183         1.50214         1.74150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89673861     iterations=     8 aa      1.08337        -1.34215         1.34875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86376114     iterations=     9 aa    -0.821600E-01    0.112891       -0.319001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37315001     iterations=    13 aa     0.157952        -2.18408        0.835212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29432308     iterations=    12 aa    -0.675844       -0.565260       -0.890413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01006469     iterations=     9 aa    -0.243853       -0.995402        -2.49596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10360840     iterations=    13 aa     -1.04358        0.745148        0.265522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38545788     iterations=    28 aa     -1.55782         2.31691        -1.38705    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72919502     iterations=     9 aa      2.44323       -0.322682       -0.862567    
guidesymopt> BEST orientation guidesym value     -20.72919502     for aa     -1.119517355         2.401514943         1.141621603     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5038634     RMS=    0.6169611379E-02
guidesymcheck> mean and sd:         0.4838580900        0.4100354891 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.2568906825        2.2568906825       -3.3376728596
guidesymcheck> mean and sd:         0.4841460387        0.4211335320 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.2200028340        3.0160662685       -3.3615464294
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30186 E=    -119.805010128575     steps=  102 RMS= 0.75656E-02 Markov E=    -120.503863402632     t=     1831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30187 E=    -120.517575697687     steps=   66 RMS= 0.68917E-02 Markov E=    -120.503863402632     t=     1831.3
guidesymopt> initial guidesym value for identity orientation=    -19.86319921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46812310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07156095     iterations=    13 aa     -1.44657       -0.171654        -1.82956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96288252     iterations=    13 aa      2.33283        -1.88708        0.972019E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42665818     iterations=    15 aa      1.16166         2.03072       -0.150656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03787751     iterations=    17 aa    -0.296886        0.780398        0.365738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10040925     iterations=    26 aa    -0.165094         2.21736         1.79712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04418812     iterations=    13 aa      1.93367        0.292364         2.20038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16528877     iterations=     7 aa      1.76117       -0.852673        0.228887    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07264529     iterations=     5 aa     -1.18624         2.18919       -0.302534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10040925     iterations=    21 aa     0.328633         2.03662         1.53419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32625907     iterations=     7 aa      1.05792       -0.213410        -2.20695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10040925     iterations=    10 aa     -1.22580         1.02786        -1.61885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19381494     iterations=     8 aa     0.731928         1.15454        -2.31510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12721860     iterations=    11 aa      1.96802       -0.598821         1.60863    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85471831     iterations=    18 aa    -0.657818       -0.536330       -0.127526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31277468     iterations=    10 aa    -0.791606        -2.55161        -1.08188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01906821     iterations=    11 aa     0.498684        -1.28875       -0.554225E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38488547     iterations=    15 aa     -1.73258         1.14787       -0.191342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03787751     iterations=    18 aa      2.70546       -0.189930         1.16080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40822870     iterations=    20 aa     -2.30599        0.361787       -0.762633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13612466     iterations=     9 aa     0.774180       -0.153959        0.567656    
guidesymopt> BEST orientation guidesym value     -20.85471831     for aa    -0.6578184081       -0.5363298390       -0.1275257382     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5175757     RMS=    0.6891716170E-02
guidesymcheck> mean and sd:         0.4672864800        0.3917555957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7982390834        1.7982390834       -3.3653365159
guidesymcheck> mean and sd:         0.4627624549        0.3908331357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.1803711202        3.1216982544       -3.3623256957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30188 E=    -120.338762179448     steps=   81 RMS= 0.79566E-02 Markov E=    -120.517575697687     t=     1831.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30189 E=    -120.557316943109     steps=   69 RMS= 0.78885E-02 Markov E=    -120.517575697687     t=     1831.4
guidesymopt> initial guidesym value for identity orientation=    -19.90715225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45293503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24193457     iterations=    12 aa     -1.23263         1.15114        -1.66201    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99156324     iterations=     7 aa      1.41296         1.82793        0.119886    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99156324     iterations=    18 aa    -0.973454        0.382609        -2.17328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58214806     iterations=    12 aa     -1.42809        -2.60993         1.70918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48735405     iterations=    16 aa    -0.160418        -1.38161        -2.21159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58214806     iterations=    12 aa    -0.527173        -1.24177        -2.08966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29642958     iterations=     9 aa    -0.558072        -1.74358        0.972794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22016849     iterations=    11 aa     -1.75719        -1.08587        -1.67877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42402947     iterations=     7 aa     -1.24533        -1.75975        0.674325E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97751494     iterations=     5 aa     -2.99534       -0.672303       -0.247947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12777766     iterations=    20 aa      1.02480        0.205204        0.116180E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12777766     iterations=     8 aa     0.790865        0.765707         1.04421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01701807     iterations=     6 aa     -1.22917        -1.48179        -2.00043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32109594     iterations=     9 aa     0.767769        0.980351       -0.122113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58214806     iterations=    10 aa     0.785496       -0.739630        0.541117E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99156324     iterations=    13 aa      1.70586         1.55473       -0.575374E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01758016     iterations=     7 aa     0.168046       -0.293887        -2.53608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40991613     iterations=     8 aa      1.20445       -0.248831        -1.64847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32109594     iterations=    14 aa      1.50721        -1.10184        -2.60154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20994773     iterations=    24 aa    -0.584564         1.21136       -0.464751    
guidesymopt> BEST orientation guidesym value     -20.99156324     for aa      1.705858261         1.554734996       -0.5753736675E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5573169     RMS=    0.7888537459E-02
guidesymcheck> mean and sd:         0.4593033899        0.4507456627 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        2.0422316174        2.0422316174       -3.7343674608
      10        2.4489275719        2.4489275719       -3.6496833164
guidesymcheck> suggest replacing atom       10 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30190 E=     -119.5118420419 steps=   58 RMS= 0.69787E-02                               t=     1831.5
guidesymcheck> suggest replacing atom       30 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30191 E=     -119.3606942786 steps=  108 RMS= 0.63545E-02                               t=     1831.6
guidesymcheck> mean and sd:         0.4605694337        0.4356057453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.1966597501        2.9110420897       -3.3938142460
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30192 E=    -119.465218999632     steps=   79 RMS= 0.70267E-02 Markov E=    -120.557316943109     t=     1831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30193 E=    -120.502910463651     steps=  126 RMS= 0.76728E-02 Markov E=    -120.557316943109     t=     1831.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30194 E=    -119.564726439673     steps=  100 RMS= 0.62382E-02 Markov E=    -120.557316943109     t=     1831.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30195 E=    -119.560580613505     steps=  126 RMS= 0.70601E-02 Markov E=    -120.557316943109     t=     1831.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30196 E=    -120.046562113673     steps=   75 RMS= 0.59610E-02 Markov E=    -120.557316943109     t=     1831.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30197 E=    -120.089678382770     steps=  115 RMS= 0.62941E-02 Markov E=    -120.557316943109     t=     1832.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30198 E=    -119.272007807342     steps=   90 RMS= 0.77822E-02 Markov E=    -120.557316943109     t=     1832.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30199 E=    -120.558587872992     steps=   70 RMS= 0.69536E-02 Markov E=    -120.557316943109     t=     1832.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30200 E=    -120.538100563465     steps=   83 RMS= 0.79881E-02 Markov E=    -120.558587872992     t=     1832.1
guidesymopt> initial guidesym value for identity orientation=    -19.84498110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30196779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13958771     iterations=    10 aa    -0.554494        -1.24355        0.233782    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21014462     iterations=     8 aa     0.418090        -1.76243        0.639581    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90656947     iterations=    20 aa      1.44638         1.76916        0.100135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30196779     iterations=     8 aa     -1.84053        0.182110E-01   -0.867765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21014462     iterations=    10 aa     0.106643         1.37484        0.224222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15720075     iterations=     8 aa    -0.145938         2.10931       -0.232758    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02809233     iterations=     8 aa    -0.213048         1.68997       -0.779564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43448968     iterations=     9 aa     -1.73039        -1.19208       -0.454364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50712636     iterations=    24 aa    -0.942624        -1.25210        -2.51172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06186461     iterations=     9 aa      2.60124        -1.17756        0.356673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44647860     iterations=    15 aa      1.06697        0.489817         1.51057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50712636     iterations=    17 aa     -1.66772         1.16713        0.177817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02809233     iterations=    14 aa      1.52461       -0.444940         1.02949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50058821     iterations=     7 aa     -1.08705        0.152329E-01    -2.45709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44647860     iterations=    20 aa     0.465625        -1.04549        -1.33192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50058821     iterations=    15 aa     0.408697       -0.785838         1.39452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43448968     iterations=     9 aa     0.872910E-02    -2.15293        0.721467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27182476     iterations=     6 aa    -0.321181       -0.932199         2.89945    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90656947     iterations=     9 aa    -0.849068       -0.269557       -0.902509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44647860     iterations=    11 aa     -1.01122         1.95323       -0.803343    
guidesymopt> BEST orientation guidesym value     -20.90656947     for aa      1.446376746         1.769162050        0.1001353469     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5381006     RMS=    0.7988065074E-02
guidesymcheck> mean and sd:         0.4522941971        0.3619307978 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4704451539        0.4187045728 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7416355834        2.2594040212       -3.6715315124
      29        2.0530732491        2.9067653654       -3.6206864431
guidesymcheck> suggest replacing atom       29 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30201 E=     -120.5393352555 steps=   49 RMS= 0.56108E-02                               t=     1832.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30202 E=     -120.5388607385 steps=   35 RMS= 0.59914E-02                               t=     1832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30203 E=    -120.473870782786     steps=   89 RMS= 0.68029E-02 Markov E=    -120.538100563465     t=     1832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30204 E=    -119.697917913306     steps=   70 RMS= 0.56255E-02 Markov E=    -120.538100563465     t=     1832.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30205 E=    -120.539050163565     steps=   72 RMS= 0.59539E-02 Markov E=    -120.538100563465     t=     1832.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30206 E=    -119.678336650327     steps=   88 RMS= 0.76715E-02 Markov E=    -120.539050163565     t=     1832.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30207 E=    -120.538464895824     steps=   51 RMS= 0.71226E-02 Markov E=    -120.539050163565     t=     1832.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30208 E=    -120.542269006726     steps=  132 RMS= 0.64317E-02 Markov E=    -120.538464895824     t=     1832.5
guidesymopt> initial guidesym value for identity orientation=    -19.87256576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53182099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26584819     iterations=    12 aa      1.28075         1.52777       -0.415193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46102035     iterations=    12 aa     -1.95343        0.756251        0.896828E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95672693     iterations=     8 aa    -0.378693         2.44553        0.912874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18286218     iterations=     8 aa    -0.277079        -3.03136        0.352242    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95672693     iterations=     5 aa      2.38713        -1.07317        -1.12818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46102035     iterations=    21 aa      1.03560       -0.213985        0.434463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44549421     iterations=    12 aa      1.81800        -1.80827         1.55566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53182099     iterations=    16 aa     0.444855        -2.29393         1.18420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70560505     iterations=    17 aa      2.68886        -1.52750        -1.25353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53182099     iterations=    25 aa     0.391029        -2.29187         1.16228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70560505     iterations=    14 aa      2.48380        0.702946       -0.928921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04121915     iterations=     8 aa    -0.417213E-01    0.853017        0.826678E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10639367     iterations=     7 aa      2.92044        0.959160        0.564676    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95672693     iterations=     7 aa     -1.00255        0.476059        -2.28040    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95672693     iterations=     9 aa      1.78429         1.42402       -0.125209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53182099     iterations=    13 aa     0.678312        0.825071        0.284637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16764776     iterations=    11 aa     -1.35156        0.854527        -1.23244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10639367     iterations=     8 aa    -0.523349       -0.164769         2.97891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52627990     iterations=    20 aa      1.20712         2.16890        -1.50112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05933856     iterations=     9 aa     0.365961        0.749391         2.75466    
guidesymopt> BEST orientation guidesym value     -20.95672693     for aa    -0.3786929395         2.445533014        0.9128742912     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5422690     RMS=    0.6431690150E-02
guidesymcheck> mean and sd:         0.4417665315        0.3451617700 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4627197444        0.4069848781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0418570407        2.8996126462       -3.6099824012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30209 E=    -120.321039502402     steps=   83 RMS= 0.78438E-02 Markov E=    -120.542269006726     t=     1832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30210 E=    -120.541602956127     steps=   60 RMS= 0.69612E-02 Markov E=    -120.542269006726     t=     1832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30211 E=    -119.437780970671     steps=   77 RMS= 0.60671E-02 Markov E=    -120.541602956127     t=     1832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30212 E=    -118.639380242252     steps=  141 RMS= 0.78340E-02 Markov E=    -120.541602956127     t=     1832.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30213 E=    -119.863086698974     steps=   74 RMS= 0.68230E-02 Markov E=    -120.541602956127     t=     1832.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30214 E=    -120.015183308937     steps=   71 RMS= 0.54833E-02 Markov E=    -120.541602956127     t=     1832.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30215 E=    -119.399146273090     steps=  133 RMS= 0.68459E-02 Markov E=    -120.541602956127     t=     1832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30216 E=    -119.381000379256     steps=  144 RMS= 0.70593E-02 Markov E=    -120.541602956127     t=     1833.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30217 E=    -119.703966705028     steps=  109 RMS= 0.58960E-02 Markov E=    -120.541602956127     t=     1833.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30218 E=    -120.531585234094     steps=  118 RMS= 0.61266E-02 Markov E=    -120.541602956127     t=     1833.1
guidesymopt> initial guidesym value for identity orientation=    -19.53686495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97679149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82402523     iterations=    11 aa      1.24256       -0.935894         1.02050    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28115313     iterations=    21 aa    -0.267922         2.12764       -0.824004    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22433152     iterations=    14 aa    -0.851165E-01     1.28430         1.25772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97679149     iterations=     8 aa      1.41271       -0.848764        -1.78038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03314673     iterations=     8 aa    -0.679258        -2.24895        -1.47159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82402523     iterations=     7 aa      1.45483         1.33777        -1.60576    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.28115313     iterations=    15 aa     -2.17033        -1.03121         1.38703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84623477     iterations=    13 aa    -0.235530        -1.20116        0.128332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78491532     iterations=    12 aa     -1.24763        -2.57046       -0.416552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84623477     iterations=    14 aa     0.135275        -1.24180        0.653689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01372934     iterations=    10 aa      2.26072        -1.03847       -0.945063E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52386557     iterations=    10 aa     -1.00184        0.419887        -2.05782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83421624     iterations=     9 aa     0.720927        -1.96997        0.686836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08688791     iterations=    12 aa    -0.163053         2.39962        -1.20426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96040704     iterations=    13 aa     -1.34769        0.906997        -1.27221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88527380     iterations=     8 aa    -0.901151        -1.57819       -0.941165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64601819     iterations=    18 aa     0.592115E-01   -0.281255       -0.314891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23870705     iterations=     9 aa      2.24413       -0.639997        0.450028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31534406     iterations=     8 aa     -1.20151         2.78298        -1.33042    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52386557     iterations=     9 aa     0.770718         2.18167        0.537031    
guidesymopt> BEST orientation guidesym value     -20.52386557     for aa     -1.001844437        0.4198870676        -2.057822596     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5315852     RMS=    0.6126574846E-02
guidesymcheck> mean and sd:         0.4944251353        0.4169825439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8672923174        1.8672923174       -3.5050204303
guidesymcheck> mean and sd:         0.5050854770        0.4126647410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9091691661        2.5309885732       -3.3449508301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30219 E=    -120.725210615055     steps=  107 RMS= 0.77651E-02 Markov E=    -120.531585234094     t=     1833.2
guidesymopt> initial guidesym value for identity orientation=    -19.79274644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68988765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19492950     iterations=    10 aa     0.688221         1.56620        -1.06619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08121430     iterations=    11 aa     0.179554E-01    0.494485       -0.493449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95737544     iterations=     7 aa     0.926780        -2.73966        0.707178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47260998     iterations=    14 aa     -1.95540         1.67913        -1.30600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13547140     iterations=    17 aa     0.528978         1.22220       -0.242669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41406360     iterations=     8 aa     -1.00394        -2.37949        -1.09530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03035701     iterations=     4 aa      1.48205        -1.22975        0.684009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18729537     iterations=     6 aa      1.45479        -1.63588         1.09270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11298451     iterations=     9 aa      1.42592        0.973305        0.634267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47260998     iterations=    15 aa      1.04472       -0.165287        -1.36226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36740906     iterations=    13 aa     0.555464         2.19378        -1.12409    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68988765     iterations=    14 aa     0.919425E-01   -0.976561         1.70609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29850021     iterations=    10 aa      1.03990        0.556625         1.63781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03623584     iterations=    11 aa      1.99332         1.03403         1.91217    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68988765     iterations=    10 aa    -0.965859        0.155465        -1.69014    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68988765     iterations=    10 aa      2.13026        -1.75903        -1.24926    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36740906     iterations=    17 aa    -0.884939         1.86163       -0.322482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40214096     iterations=    10 aa    -0.458534        0.681413       -0.596230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10152029     iterations=    16 aa     0.212335        0.251199         1.05849    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68988765     iterations=     7 aa    -0.503603       -0.698752        0.371628    
guidesymopt> BEST orientation guidesym value     -20.68988765     for aa     0.9194248252E-01   -0.9765607110         1.706088849     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7252106     RMS=    0.7765123425E-02
guidesymcheck> mean and sd:         0.4896626444        0.3906796626 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.7733097513        1.7733097513       -3.5660672729
      29        1.8301258584        1.8301258584       -3.6774296748
guidesymcheck> suggest replacing atom       29 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30220 E=     -120.7859609006 steps=   67 RMS= 0.67215E-02                               t=     1833.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30221 E=     -120.7963661080 steps=   77 RMS= 0.65638E-02                               t=     1833.3
guidesymcheck> mean and sd:         0.4775995760        0.3573492891 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9122747144        2.4812252474       -3.5326035589
guidesymcheck> new minimum improves the energy from     -120.7252106     to     -120.7963661    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30222 E=    -119.161425426626     steps=   96 RMS= 0.68335E-02 Markov E=    -120.796366108038     t=     1833.4
guidesymopt> initial guidesym value for identity orientation=    -19.89738146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10543781    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60993163     iterations=    14 aa      1.20692        0.152193        -1.46490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35853484     iterations=     6 aa    -0.583917        -2.18867        -1.45899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23316983     iterations=    13 aa      1.57265       -0.499083         2.50654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10591122     iterations=     6 aa    -0.455242         1.28672        -2.10914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43592440     iterations=    19 aa     -1.19306        -1.89971        0.489071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18842568     iterations=    11 aa      1.77607        -2.12194        0.262488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11292745     iterations=     8 aa     0.163629        0.249439         1.29120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04389800     iterations=     8 aa    -0.587867         1.59048       -0.438411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45731027     iterations=    27 aa    -0.927325       -0.226823        -1.88233    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71230851     iterations=     7 aa    -0.279270       -0.834684        0.932734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23769456     iterations=    16 aa      1.23556        -2.03068         1.85632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00739962     iterations=    14 aa     -1.83949        0.199990        0.155124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43816219     iterations=    11 aa     -1.00452        -1.14791        -2.45939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04978566     iterations=     8 aa     -1.84073        0.677628        -2.08095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18466459     iterations=    16 aa    -0.233611        -1.93212         1.84297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18572084     iterations=    13 aa    -0.403768         2.10571        -2.31146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10591122     iterations=     8 aa      1.99238       -0.559711       -0.301742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04389800     iterations=    10 aa    -0.470852        -1.59078        -1.48252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43592184     iterations=     8 aa     0.942947        0.152553        -1.60783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35853484     iterations=    12 aa      1.99310       -0.164083        0.761096    
guidesymopt> BEST orientation guidesym value     -20.71230851     for aa    -0.2792695917       -0.8346844321        0.9327341081     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7963661     RMS=    0.6833454663E-02
guidesymcheck> mean and sd:         0.4896472424        0.4000786122 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.6954409641        1.6954409641       -3.7665745162
      29        2.1895240232        2.1895240232       -3.6276623409
guidesymcheck> suggest replacing atom       29 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30223 E=     -119.6255241051 steps=  113 RMS= 0.67442E-02                               t=     1833.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30224 E=     -120.1514475563 steps=   85 RMS= 0.64768E-02                               t=     1833.5
guidesymcheck> mean and sd:         0.4677627034        0.3109074600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5149364335        2.1979998402       -3.4284348240
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30225 E=    -120.417175814740     steps=  106 RMS= 0.67983E-02 Markov E=    -120.796366108038     t=     1833.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30226 E=    -120.046953584678     steps=  118 RMS= 0.73169E-02 Markov E=    -120.796366108038     t=     1833.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30227 E=    -119.423834756578     steps=  125 RMS= 0.73224E-02 Markov E=    -120.796366108038     t=     1833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30228 E=    -120.490131161857     steps=   90 RMS= 0.65340E-02 Markov E=    -120.796366108038     t=     1833.8
guidesymopt> initial guidesym value for identity orientation=    -19.71776466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28960824    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53503952     iterations=    11 aa     -2.06400       -0.471046       -0.549969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26253769     iterations=    19 aa     -2.28030        0.302451        -1.24265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36066743     iterations=     9 aa      1.83779        0.632071        -2.18243    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62633936     iterations=    12 aa    -0.998383       -0.413596E-01    -1.32461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36066743     iterations=    11 aa    -0.944301         1.16066        0.811370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02149108     iterations=     9 aa     0.660483        0.257576        -2.84953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36066743     iterations=     8 aa    -0.199492         1.43101       -0.760744E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21829343     iterations=     8 aa    -0.241357        -1.31304        -2.42056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31694812     iterations=    22 aa    -0.648594        0.564333       -0.236381E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62633936     iterations=    11 aa     -1.04283        0.182889        -1.71448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31694812     iterations=     9 aa    -0.252796        -2.48028       -0.942129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21829343     iterations=    13 aa     0.966961       -0.225294        0.307245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03525832     iterations=     7 aa     0.929308         1.34191       -0.668307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09342051     iterations=     9 aa     -1.20384       -0.157168       -0.321832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31694812     iterations=    21 aa      1.77624        -1.43267        0.258343E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62633936     iterations=    13 aa     0.525759        -1.07659         2.30514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97362933     iterations=     9 aa     -1.96624       -0.507177         1.60985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28960824     iterations=    16 aa    -0.321203        -1.17438        -1.65763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05083317     iterations=    11 aa      2.42226        -1.46505         1.28861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05083317     iterations=    14 aa    -0.960104        -2.07668        0.762259E-01
guidesymopt> BEST orientation guidesym value     -20.62633936     for aa     0.5257591425        -1.076592424         2.305135760     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4901312     RMS=    0.6534046343E-02
guidesymcheck> mean and sd:         0.4426002391        0.3332155539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.9395784598        1.9395784598       -3.7052374655
guidesymcheck> mean and sd:         0.4801055427        0.4243893703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.7615671024        3.0298619146       -3.7113462267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30229 E=    -120.663002344696     steps=  132 RMS= 0.60788E-02 Markov E=    -120.490131161857     t=     1833.9
guidesymopt> initial guidesym value for identity orientation=    -19.54773683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98476271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97234941     iterations=    13 aa     -1.00956         2.37542        -1.45861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25112032     iterations=    10 aa    -0.626015         1.26216         2.41364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88367546     iterations=     7 aa    -0.241399        0.112783        -2.94731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22420450     iterations=     6 aa    -0.357497        -2.88235        0.372023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89273295     iterations=    10 aa     0.127930        0.407509        -1.35953    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.25236216     iterations=    17 aa      1.09653        -1.94626       -0.258003    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25236216     iterations=    12 aa      1.89428        -1.18960        0.286756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72734762     iterations=     7 aa     0.391701        0.137365         1.35690    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25112032     iterations=    12 aa      1.87656        -2.07027         1.59387    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.25236216     iterations=     8 aa     0.856108        0.994747        -2.63223    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.40794837     iterations=    12 aa     0.261223         2.14884       -0.792184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25236216     iterations=    12 aa     0.414000E-01     1.01538        -1.45561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22420450     iterations=     8 aa     0.625094        -2.92070        0.467228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97234941     iterations=    12 aa     -1.81575        -1.09949        0.384523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25236216     iterations=    20 aa     0.279809        -2.29340       -0.671589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13151706     iterations=    15 aa    -0.101211         1.46346       -0.177278    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.41511565     iterations=    14 aa    -0.957268        0.775100        -2.42299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13151706     iterations=     9 aa      1.88774       -0.567790         1.57994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40794837     iterations=    13 aa      1.45316         1.91970        -1.33472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97234941     iterations=    17 aa      1.04563       -0.268918       -0.860308    
guidesymopt> BEST orientation guidesym value     -20.41511565     for aa    -0.9572684738        0.7751002582        -2.422988100     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6630023     RMS=    0.6078794088E-02
guidesymcheck> mean and sd:         0.5222394854        0.4351565425 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        2.0686162226        2.0686162226       -3.6894169407
       8        2.0833868318        2.0833868318       -3.5530808514
guidesymcheck> suggest replacing atom        8 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30230 E=     -120.6540014800 steps=   46 RMS= 0.45755E-02                               t=     1833.9
guidesymcheck> suggest replacing atom       29 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30231 E=     -119.3221854758 steps=   55 RMS= 0.59302E-02                               t=     1834.0
guidesymcheck> mean and sd:         0.4823921902        0.3357303719 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30232 E=    -119.487088626136     steps=   86 RMS= 0.66711E-02 Markov E=    -120.663002344696     t=     1834.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30233 E=    -119.029670910403     steps=  129 RMS= 0.76410E-02 Markov E=    -120.663002344696     t=     1834.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30234 E=    -118.796045689931     steps=   86 RMS= 0.78740E-02 Markov E=    -120.663002344696     t=     1834.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30235 E=    -120.016777685627     steps=  105 RMS= 0.63603E-02 Markov E=    -120.663002344696     t=     1834.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30236 E=    -118.484702375172     steps=  127 RMS= 0.75891E-02 Markov E=    -120.663002344696     t=     1834.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30237 E=    -118.571445342046     steps=  126 RMS= 0.69882E-02 Markov E=    -120.663002344696     t=     1834.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30238 E=    -119.637256497508     steps=  131 RMS= 0.72769E-02 Markov E=    -120.663002344696     t=     1834.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30239 E=    -120.152618539015     steps=   88 RMS= 0.67054E-02 Markov E=    -120.663002344696     t=     1834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30240 E=    -120.079549282637     steps=  101 RMS= 0.53687E-02 Markov E=    -120.663002344696     t=     1834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30241 E=    -120.726293539251     steps=  145 RMS= 0.66830E-02 Markov E=    -120.663002344696     t=     1834.6
guidesymopt> initial guidesym value for identity orientation=    -19.70350925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96032907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14585373     iterations=     9 aa     0.672603        -1.44484        0.524099    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17065835     iterations=    15 aa     0.643979        -2.75795        0.536466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08019218     iterations=    13 aa      2.36419        0.188583        0.798213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88712315     iterations=     9 aa      1.33814        -1.38623       -0.279332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98531277     iterations=    22 aa     0.734345        -1.47308        -1.47888    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.17031802     iterations=     9 aa     0.226173        -1.70120       -0.152001    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.18687909     iterations=     7 aa      2.33457       -0.365349        -1.98746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96032907     iterations=    10 aa    -0.298083E-01     1.73550         1.09067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83650115     iterations=    12 aa      1.53649        -1.58050         1.06245    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30292585     iterations=    17 aa     0.943403       -0.615379        0.909385    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63365714     iterations=     8 aa     0.150840         2.43989        0.589384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14585373     iterations=    11 aa      1.97944       -0.298191         1.94182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14790325     iterations=     9 aa      2.08392       -0.843435        0.924452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22988469     iterations=    10 aa     0.240848       -0.396211        -2.91516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14790325     iterations=    11 aa    -0.255570         1.01460       -0.257501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96032907     iterations=     8 aa      1.45813        0.772890       -0.585444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22988469     iterations=    17 aa     0.190788        0.265985        0.988408    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63365714     iterations=    27 aa     0.172051       -0.870046         1.66520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91206683     iterations=    16 aa    -0.606403        0.161185       -0.267874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14585373     iterations=    12 aa     0.817702        -1.38696        0.674495    
guidesymopt> BEST orientation guidesym value     -20.63365714     for aa     0.1720511305       -0.8700463645         1.665197890     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7262935     RMS=    0.6683035530E-02
guidesymcheck> mean and sd:         0.5021201521        0.4179257150 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.8810873339        1.8810873339       -3.4616416997
      29        2.0008155792        2.0008155792       -3.4996930936
guidesymcheck> suggest replacing atom       29 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30242 E=     -119.9142519803 steps=   55 RMS= 0.72486E-02                               t=     1834.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30243 E=     -119.2883066717 steps=   74 RMS= 0.77405E-02                               t=     1834.7
guidesymcheck> mean and sd:         0.4784017212        0.3860294240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8485091224        3.8493247016       -3.9183069129
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30244 E=    -119.842545602036     steps=  123 RMS= 0.79286E-02 Markov E=    -120.726293539251     t=     1834.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30245 E=    -118.804505646531     steps=  121 RMS= 0.51567E-02 Markov E=    -120.726293539251     t=     1834.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30246 E=    -120.526329680404     steps=   98 RMS= 0.58774E-02 Markov E=    -120.726293539251     t=     1834.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30247 E=    -120.141385780547     steps=   76 RMS= 0.79919E-02 Markov E=    -120.726293539251     t=     1835.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30248 E=    -119.772670100653     steps=  143 RMS= 0.55329E-02 Markov E=    -120.726293539251     t=     1835.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30249 E=    -119.206828566222     steps=   84 RMS= 0.72834E-02 Markov E=    -120.726293539251     t=     1835.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30250 E=    -120.174777915150     steps=  129 RMS= 0.67703E-02 Markov E=    -120.726293539251     t=     1835.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.68523566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42625289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40339222     iterations=    14 aa    -0.924012       -0.537578       -0.237113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85884397     iterations=     8 aa     -1.86231         1.06118        -1.39120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73792390     iterations=    22 aa     0.279577E-01    0.563307       -0.820524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40339222     iterations=    12 aa      1.90589        0.853581       -0.289443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61803513     iterations=     6 aa     -1.04682       -0.442979        0.968845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28358577     iterations=    14 aa     0.332575E-01    -1.05306       -0.913272    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42625289     iterations=     9 aa     -1.03090        -1.88390        0.336122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05036233     iterations=     7 aa     -1.86644       -0.837324        -1.79875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85534663     iterations=     5 aa     -1.37417        -1.00737        0.994029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35681000     iterations=    10 aa     0.752613        0.436197       -0.774090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90368401     iterations=    10 aa     -2.93044         1.26968       -0.942569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85075778     iterations=    15 aa     -1.36580       -0.327957         1.38441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87604470     iterations=     7 aa    -0.580432E-01   -0.142445        0.439382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12974787     iterations=    11 aa     0.568650         1.28811        -1.88742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00858754     iterations=     6 aa     0.204166        0.426586E-01    0.444524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05036233     iterations=     8 aa     -1.11844        -1.40070        -1.17001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05036233     iterations=     8 aa      2.06447        0.321371        -2.26040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05036233     iterations=     8 aa    -0.997919        -1.45719        -1.06519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40339222     iterations=    11 aa      1.08428        -1.24387         2.79159    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98326319     iterations=    10 aa     -2.26056         1.10849       -0.238816E-01
guidesymopt> BEST orientation guidesym value     -20.42625289     for aa      1.060685817        0.1765826329        -1.124992887     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1747779     RMS=    0.6770294237E-02
guidesymcheck> mean and sd:         0.4807994283        0.2974739805 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4885762256        0.3177590676 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30251 E=    -120.616382478448     steps=  103 RMS= 0.64181E-02 Markov E=    -120.174777915150     t=     1835.3
guidesymopt> initial guidesym value for identity orientation=    -19.71922714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16365341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92132499     iterations=    21 aa    -0.547018         1.75787         1.56255    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44748234     iterations=    14 aa    -0.882492       -0.665681       -0.236082E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27132526     iterations=     9 aa      1.63500         1.62313        0.321275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16365341     iterations=    14 aa     0.773212       -0.675706        0.627392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79338377     iterations=    14 aa     0.273537        -1.93938        0.199979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00789574     iterations=    14 aa    -0.694740E-01    0.942252       -0.778700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79338377     iterations=    13 aa     -1.36233        0.571608         2.02617    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46555214     iterations=    15 aa     -1.85008        -1.10652       -0.251166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78968804     iterations=    13 aa      2.95041        0.424168       -0.152976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02980304     iterations=     9 aa     0.962978        0.109665         2.50526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16365341     iterations=    24 aa      1.18252       -0.661253E-01     1.81375    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46555214     iterations=     6 aa    -0.818916         1.13664         2.55334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44748234     iterations=    16 aa      1.51454         1.36285        0.920276E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73311302     iterations=     8 aa    -0.188108        -1.38364        -2.73688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83316283     iterations=     8 aa      1.86464       -0.942881       -0.514582E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44748234     iterations=     8 aa     -1.18502        0.741932        -2.12773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44748234     iterations=     9 aa    -0.272533        -1.15528         1.20959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10476927     iterations=    10 aa     0.382898         1.10067        -1.73403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02980304     iterations=    19 aa    -0.320912       -0.724463        -1.47502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96868023     iterations=    10 aa     -1.93755        0.740257       -0.678744    
guidesymopt> BEST orientation guidesym value     -20.46555214     for aa     -1.850077825        -1.106521893       -0.2511655959     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6163825     RMS=    0.6418136301E-02
guidesymcheck> mean and sd:         0.5008871811        0.4159156385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.6992122240        2.6992122240       -3.4493346310
guidesymcheck> mean and sd:         0.5417777321        0.6132072473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        4.6694384446        5.2536145662       -3.5321659190
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30252 E=    -119.615533851317     steps=  128 RMS= 0.68242E-02 Markov E=    -120.616382478448     t=     1835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30253 E=    -119.417022867722     steps=   94 RMS= 0.73165E-02 Markov E=    -120.616382478448     t=     1835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30254 E=    -119.585850684340     steps=  125 RMS= 0.79990E-02 Markov E=    -120.616382478448     t=     1835.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30255 E=    -119.371078586903     steps=  195 RMS= 0.62767E-02 Markov E=    -120.616382478448     t=     1835.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30256 E=    -119.726806454144     steps=   65 RMS= 0.59684E-02 Markov E=    -120.616382478448     t=     1835.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30257 E=    -120.609896355050     steps=   60 RMS= 0.72660E-02 Markov E=    -120.616382478448     t=     1835.7
guidesymopt> initial guidesym value for identity orientation=    -19.88121189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22183781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87606429     iterations=     8 aa     0.789998         1.76343         1.40580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08200727     iterations=     9 aa      1.22854        0.673476        -2.80863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13624611     iterations=     9 aa      1.31972        0.536604         2.54273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74161364     iterations=     7 aa    -0.302036        0.559711        -1.20412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96763594     iterations=    13 aa      1.51025       -0.107108        0.713670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78673760     iterations=    12 aa     -1.29652         1.91661        0.947632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95425644     iterations=     8 aa     0.139677         1.81109       -0.880594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92974308     iterations=     9 aa    -0.363528        -1.92252       -0.284846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19117450     iterations=    12 aa     0.244133        -1.30888         1.89675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08200727     iterations=    10 aa     0.384572        0.973283        -1.61176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02838991     iterations=    10 aa    -0.430863        -2.11633         1.21299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76674171     iterations=     8 aa      1.46280        0.535969        0.623738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93837988     iterations=     8 aa    -0.166374E-01   -0.520942       -0.647686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91067425     iterations=    12 aa     -2.56241       -0.321014       -0.134356    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.36071700     iterations=    11 aa     -1.48521        -1.50203        0.289630E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95356314     iterations=    11 aa    -0.161274        0.755378         2.12956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25619140     iterations=     8 aa     -2.17396         1.85192         1.16800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22183781     iterations=    19 aa     0.111575       -0.126619        -1.87077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83783005     iterations=    12 aa     -1.58100        -2.28073        -1.28625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16212205     iterations=     9 aa    -0.239337         1.24788       -0.864711    
guidesymopt> BEST orientation guidesym value     -20.36071700     for aa     -1.485207702        -1.502027550        0.2896302519E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6098964     RMS=    0.7266034280E-02
guidesymcheck> mean and sd:         0.5076314926        0.4508698126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.7499764933        2.7499764933       -3.4540578380
guidesymcheck> mean and sd:         0.5462428035        0.5951601067 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        4.4199948325        4.9481828620       -3.5104693281
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30258 E=    -119.727148383747     steps=   85 RMS= 0.76867E-02 Markov E=    -120.609896355050     t=     1835.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30259 E=    -119.991273657489     steps=  131 RMS= 0.68790E-02 Markov E=    -120.609896355050     t=     1835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30260 E=    -120.617091367717     steps=   87 RMS= 0.53033E-02 Markov E=    -120.609896355050     t=     1835.9
guidesymopt> initial guidesym value for identity orientation=    -19.88448109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45042861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05402795     iterations=     7 aa     0.648035        -1.25690       -0.140415    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95247519     iterations=    12 aa     0.421417         2.10587       -0.238914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22031955     iterations=    10 aa     0.587973       -0.441087       -0.222474    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45042861     iterations=     6 aa      1.28101        0.203106         2.16183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80164216     iterations=     7 aa    -0.591389       -0.777126         2.07752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22312804     iterations=    11 aa     -1.79244         1.09554       -0.944730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22031955     iterations=    10 aa    -0.741537         2.41277       -0.657661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85492645     iterations=    10 aa     -1.64614       -0.373900        0.707635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18059504     iterations=     8 aa    -0.702866       -0.490905        0.312381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33024571     iterations=     6 aa      1.07158        -1.01144        -2.64513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87920302     iterations=    10 aa      2.95788       -0.143727E-01    0.385067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94775277     iterations=    18 aa     0.446161         1.32959        -2.29030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05402795     iterations=     8 aa     -1.25837         1.20538        0.362119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33024571     iterations=    19 aa    -0.846749        -1.99509        0.491517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87920302     iterations=     9 aa    -0.283879        0.145827         1.08919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17848000     iterations=     8 aa      2.25747       -0.593317        -1.08104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95176116     iterations=     7 aa     -1.41527        0.184335       -0.535558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95176116     iterations=    11 aa     -1.39870       -0.155921       -0.137797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22031955     iterations=     7 aa    -0.664653         2.44601       -0.683551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95176116     iterations=    12 aa      1.65655       -0.770869       -0.911714    
guidesymopt> BEST orientation guidesym value     -20.45042861     for aa      1.281009743        0.2031061316         2.161834332     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6170914     RMS=    0.5303292207E-02
guidesymcheck> mean and sd:         0.4538441666        0.3369428825 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5152845338        0.4942804056 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.5795885527        3.5314413176       -3.5321343817
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30261 E=    -119.639079870977     steps=   73 RMS= 0.60914E-02 Markov E=    -120.617091367717     t=     1836.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30262 E=    -119.274428156985     steps=  139 RMS= 0.77980E-02 Markov E=    -120.617091367717     t=     1836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30263 E=    -119.732785714106     steps=   95 RMS= 0.70379E-02 Markov E=    -120.617091367717     t=     1836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30264 E=    -119.448654988235     steps=  119 RMS= 0.64534E-02 Markov E=    -120.617091367717     t=     1836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30265 E=    -120.132759195663     steps=   73 RMS= 0.60454E-02 Markov E=    -120.617091367717     t=     1836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30266 E=    -119.423247472476     steps=   61 RMS= 0.61491E-02 Markov E=    -120.617091367717     t=     1836.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30267 E=    -118.849455346299     steps=   88 RMS= 0.75934E-02 Markov E=    -120.617091367717     t=     1836.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30268 E=    -118.739849924266     steps=  120 RMS= 0.77285E-02 Markov E=    -120.617091367717     t=     1836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30269 E=    -120.616383012160     steps=   62 RMS= 0.66518E-02 Markov E=    -120.617091367717     t=     1836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30270 E=    -119.939187175715     steps=  113 RMS= 0.67232E-02 Markov E=    -120.616383012160     t=     1836.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30271 E=    -119.436123933982     steps=   74 RMS= 0.70415E-02 Markov E=    -120.616383012160     t=     1836.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30272 E=    -119.687618291375     steps=  148 RMS= 0.77356E-02 Markov E=    -120.616383012160     t=     1836.6
guidesymopt> initial guidesym value for identity orientation=    -20.15414173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93963103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37627371     iterations=     8 aa     -3.20628       -0.472701        0.197456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93963103     iterations=     9 aa    -0.561529       -0.619711        0.548635E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55323734     iterations=    13 aa      2.59799       -0.692972        0.734944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28555561     iterations=     6 aa    -0.493244         1.23499        -2.65760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26592740     iterations=    10 aa      1.34288         1.19289       -0.251182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22021060     iterations=    13 aa     -1.55569       -0.571506         1.17687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30682605     iterations=    11 aa     -2.26437        -1.06043        -2.04585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44405799     iterations=     8 aa     -2.12035        0.843503        -1.68135    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93963103     iterations=    11 aa      1.72706         1.52931       -0.826367E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93963103     iterations=    14 aa      1.92233        -2.22767        -1.30153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25467563     iterations=    11 aa     -2.73498        0.489799        0.744757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90266891     iterations=    11 aa     0.867017       -0.441478        0.282344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43069929     iterations=     8 aa      1.34352       -0.782586E-02     2.34185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45160194     iterations=    19 aa      1.49030        -1.36736        -1.24194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38433082     iterations=     7 aa      1.76639        0.103496         1.79100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28555561     iterations=     7 aa      2.21775        0.192364       -0.218739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30208808     iterations=     8 aa     -1.07486        -2.13593        0.478789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55592474     iterations=    14 aa    -0.704564        0.579343       -0.451188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26231204     iterations=     7 aa     0.346640        0.166481       -0.412127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26592740     iterations=     7 aa     0.568322         1.72626        0.501740    
guidesymopt> BEST orientation guidesym value     -20.93963103     for aa    -0.5615289930       -0.6197112131        0.5486351576E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6876183     RMS=    0.7735573977E-02
guidesymcheck> mean and sd:         0.4311166146        0.3135963254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3751055224        1.3751055224       -3.1707595046
guidesymcheck> mean and sd:         0.4499200968        0.3687657722 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.1393013313        3.4876560580       -3.3613567843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30273 E=    -119.822577987764     steps=  124 RMS= 0.75116E-02 Markov E=    -119.687618291375     t=     1836.7
guidesymopt> initial guidesym value for identity orientation=    -20.10486205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68070437    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21389663     iterations=     6 aa      1.07333         1.46217        -1.16291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07894092     iterations=     7 aa     0.952496         1.40534        0.336590    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65087550     iterations=     6 aa    -0.238721         1.14127         1.70710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46105713     iterations=    10 aa     0.743034       -0.470854        0.235422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46105713     iterations=    17 aa     0.961136        0.710971E-01     1.42178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46819467     iterations=    21 aa    -0.576895         1.77733        -1.89712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39253970     iterations=    11 aa    -0.277174E-01    -2.26969        -1.30322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30071666     iterations=     9 aa    -0.882528E-01     1.73878       -0.675100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26457859     iterations=     7 aa     -1.79410       -0.651844        0.117032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38173915     iterations=     8 aa    -0.259694        0.951801        -1.78417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29410912     iterations=    10 aa      1.05745       -0.236883        -1.07346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15452142     iterations=    10 aa     -2.13559         2.06092       -0.130936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38173915     iterations=     8 aa    -0.403260        -1.26017         2.92263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36903760     iterations=    19 aa     0.283407        0.128570        -1.35619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11369485     iterations=    11 aa     -1.28381         1.28992       -0.558874    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92920934     iterations=    13 aa    -0.754944       -0.483149       -0.447348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46819467     iterations=    12 aa     -1.40700       -0.627567        0.697813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46105713     iterations=    16 aa     0.555126       -0.686726       -0.374313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26457859     iterations=     7 aa     -1.54795         1.52360        -1.32903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65087550     iterations=    12 aa    -0.188637         1.13595         1.63385    
guidesymopt> BEST orientation guidesym value     -20.92920934     for aa    -0.7549436255       -0.4831491907       -0.4473480713     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8225780     RMS=    0.7511629215E-02
guidesymcheck> mean and sd:         0.4131853664        0.3130206146 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4185685640        0.3494519198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8405730822        2.9016093883       -2.6874430885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30274 E=    -118.601491897864     steps=  154 RMS= 0.72888E-02 Markov E=    -119.822577987764     t=     1836.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30275 E=    -119.774417402830     steps=  105 RMS= 0.78936E-02 Markov E=    -119.822577987764     t=     1836.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30276 E=    -119.967231161094     steps=   89 RMS= 0.55049E-02 Markov E=    -119.822577987764     t=     1837.0
guidesymopt> initial guidesym value for identity orientation=    -19.94228550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29293173    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35778348     iterations=     9 aa     0.820211         1.73722        -1.44634    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75323424     iterations=    13 aa    -0.646424         1.12574         2.29926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69866003     iterations=    13 aa     -1.06459        0.786625        -2.56441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96224145     iterations=     7 aa      1.41611         1.81878        -1.05660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11601589     iterations=     9 aa     0.108376        0.129646        0.486421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22629320     iterations=    13 aa     0.152641        0.436803        0.410601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00615140     iterations=     7 aa      1.15665        -1.06028       -0.239196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69866003     iterations=    12 aa    -0.422004       -0.862695        0.600442    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75323424     iterations=     7 aa     -2.21920       -0.349268       -0.737449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94646619     iterations=     8 aa      1.50918       -0.738563       -0.144410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02359763     iterations=    18 aa      1.80445       -0.399915        -1.45386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49683305     iterations=    10 aa     0.424529E-01     1.10308        -2.23870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28276879     iterations=    12 aa     0.851050        0.148188        0.988490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72860596     iterations=    10 aa     0.133259       -0.753337         1.35368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35778348     iterations=     8 aa    -0.825954E-01     1.73911       -0.762522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28262860     iterations=     9 aa     0.191885         1.46905       -0.635923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02359763     iterations=     9 aa     -1.56450       -0.287089       -0.915781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17194230     iterations=     9 aa     0.366002        0.807555       -0.470678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07163428     iterations=     9 aa    -0.288132        -1.23998       -0.409968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49683305     iterations=     7 aa    -0.689938       -0.935788         2.44435    
guidesymopt> BEST orientation guidesym value     -20.75323424     for aa    -0.6464240985         1.125738301         2.299256862     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9672312     RMS=    0.5504920687E-02
guidesymcheck> mean and sd:         0.4383852485        0.3289300285 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8029568870        1.8029568870       -3.1871652734
guidesymcheck> mean and sd:         0.4493066038        0.3581026019 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5911515017        2.4214114873       -3.4612697291
      45        1.9668320658        2.3297989450       -3.4960441727
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30277 E=     -119.4144566814 steps=   53 RMS= 0.75298E-02                               t=     1837.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30278 E=     -120.3186529851 steps=  107 RMS= 0.67512E-02                               t=     1837.1
guidesymcheck> new minimum improves the energy from     -119.9672312     to     -120.3186530    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30279 E=    -119.522531464307     steps=   99 RMS= 0.60112E-02 Markov E=    -120.318652985060     t=     1837.1
guidesymopt> initial guidesym value for identity orientation=    -20.10359799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93126146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46617035     iterations=    25 aa    -0.260234         1.99352        -2.61633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93126146     iterations=     9 aa     0.117463        -2.45556        -1.05387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50973301     iterations=     7 aa     0.241462        0.273448       -0.100311    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93126146     iterations=    17 aa      1.19070        -1.93896       -0.570942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50973301     iterations=     8 aa     0.428855       -0.379350E-01    -1.94760    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66213216     iterations=    12 aa    -0.917739        0.118651        -2.28216    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93126146     iterations=     9 aa      1.82733        -1.25307       -0.117307    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93126146     iterations=    31 aa      2.28239        0.289162        0.670394    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93126146     iterations=    31 aa      1.40167         1.15870        -3.36649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68517299     iterations=    16 aa     0.590049       -0.851637        -1.09898    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09050236     iterations=    14 aa     -2.30547       -0.276580       -0.783299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67699459     iterations=    20 aa     -1.99853        -1.64219         1.23089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36275247     iterations=    14 aa     0.348730        -3.12054        0.300768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32020329     iterations=    21 aa     -1.62929        -1.21605        -1.38217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67378926     iterations=     8 aa     -1.97704       -0.337651       -0.201495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03571393     iterations=     8 aa     0.237382        0.762441         1.88318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68517299     iterations=    17 aa    -0.379037        -1.35382        -2.62795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33536157     iterations=    10 aa    -0.284652        -1.13557        -1.39142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93126146     iterations=    14 aa      1.03956        -2.04753       -0.654728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34255181     iterations=     9 aa     0.436913       -0.511160        -1.12580    
guidesymopt> BEST orientation guidesym value     -21.09050236     for aa     -2.305468166       -0.2765795851       -0.7832992738     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3186530     RMS=    0.6011201643E-02
guidesymcheck> mean and sd:         0.4019996753        0.3425449977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5169607564        1.5169607564       -3.5356964544
guidesymcheck> mean and sd:         0.3790173428        0.3248991985 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7109816686        2.6806515165       -3.0253729108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30280 E=    -119.429763315087     steps=  123 RMS= 0.77747E-02 Markov E=    -120.318652985060     t=     1837.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30281 E=    -119.706811732477     steps=   87 RMS= 0.67400E-02 Markov E=    -120.318652985060     t=     1837.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30282 E=    -118.601124522813     steps=  155 RMS= 0.73642E-02 Markov E=    -120.318652985060     t=     1837.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30283 E=    -118.785292056725     steps=  125 RMS= 0.77416E-02 Markov E=    -120.318652985060     t=     1837.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30284 E=    -120.193777095318     steps=   86 RMS= 0.63559E-02 Markov E=    -120.318652985060     t=     1837.5
guidesymopt> initial guidesym value for identity orientation=    -20.15983521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09171600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22812637     iterations=    11 aa     0.208235       -0.143572         1.55931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04921601     iterations=    11 aa    -0.830594        -2.05419        0.377042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53403063     iterations=     7 aa      1.69691       -0.771956       -0.816349    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09171600     iterations=     8 aa      1.86284        -1.22539        0.827723E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42485088     iterations=    12 aa    -0.697084E-01     1.36401        0.134467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61581209     iterations=    10 aa     -2.33315        0.528515E-01    0.587968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71177926     iterations=     7 aa     0.733536         2.43192        0.534517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66228403     iterations=    20 aa     -2.15382       -0.972751E-02    0.281065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66228403     iterations=    17 aa     0.647801         1.14027         2.30433    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09171600     iterations=    13 aa     -1.00775       -0.216078         1.60208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61581209     iterations=    14 aa     0.230963       -0.931323        -1.37541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48889346     iterations=     9 aa      1.09175       -0.924991        0.770525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04921601     iterations=     7 aa     0.100534         1.00618         1.14257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53403063     iterations=    12 aa      1.66504       -0.873999       -0.893664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69179965     iterations=    19 aa     -2.02305         1.89681         1.32196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43345707     iterations=    15 aa    -0.184089         2.48374       -0.229054E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66228403     iterations=    19 aa    -0.177582        -1.40957        -2.58166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69179965     iterations=    18 aa     -2.34425         1.66807         1.37395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71177926     iterations=    15 aa     0.345844         2.56288        0.654323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66228403     iterations=    14 aa    -0.948858         2.13705        -1.01473    
guidesymopt> BEST orientation guidesym value     -21.09171600     for aa     -1.007745832       -0.2160784458         1.602080193     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1937771     RMS=    0.6355866862E-02
guidesymcheck> mean and sd:         0.3936441323        0.2958437113 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4141339725        1.4141339725       -3.7163986727
      45        1.5474052209        1.5474052209       -3.9396051277
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30285 E=     -120.2378212659 steps=   85 RMS= 0.65819E-02                               t=     1837.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30286 E=     -119.5301303743 steps=  129 RMS= 0.79556E-02                               t=     1837.7
guidesymcheck> mean and sd:         0.4229730029        0.3236341646 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4503404451        2.1185583111       -3.6524691352
guidesymcheck> new minimum improves the energy from     -120.1937771     to     -120.2378213    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30287 E=    -119.448881475055     steps=   85 RMS= 0.68844E-02 Markov E=    -120.237821265873     t=     1837.7
guidesymopt> initial guidesym value for identity orientation=    -20.13912629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94180524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58139370     iterations=    11 aa     -1.24280         1.13204         2.42992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41378514     iterations=     8 aa    -0.527793        -1.40753        -1.25155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67775672     iterations=    21 aa      1.03078        0.368475E-02    0.634200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41628229     iterations=     9 aa     0.206062       -0.174111        -1.68382    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99328020     iterations=    17 aa     0.916097         1.18259        -2.84384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82904762     iterations=    18 aa    -0.336677        -1.07046        -2.28862    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99328020     iterations=    19 aa     -2.94398        -1.41412        -1.50280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14325118     iterations=    11 aa    -0.977765        -1.00479        -1.51267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41628229     iterations=    22 aa     0.170563       -0.239653        -2.18169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44495017     iterations=     9 aa     -2.85241        0.304378        0.961759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96776308     iterations=     6 aa    -0.779342         1.02921         2.47907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58139370     iterations=    16 aa     -2.06427         1.62899        -1.80589    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64402439     iterations=    18 aa     0.945662         2.09853        0.758943    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99328020     iterations=     9 aa      1.72754        -1.31986       -0.386327E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58139370     iterations=    25 aa     -1.43958         1.04336         2.58650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48480685     iterations=     8 aa     -1.07796        -1.22597         1.29560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82904762     iterations=    10 aa     -2.38158       -0.418604        0.810303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09230042     iterations=     7 aa      2.47114       -0.845816        -1.79927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76162944     iterations=    14 aa    -0.467083         1.17128        -3.36543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42074101     iterations=    17 aa      2.33269       -0.343669         1.98554    
guidesymopt> BEST orientation guidesym value     -20.99328020     for aa     -2.943984894        -1.414120227        -1.502795611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2378213     RMS=    0.6884412400E-02
guidesymcheck> mean and sd:         0.4229353064        0.3537845375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9887249233        1.9887249233       -3.6918290462
guidesymcheck> mean and sd:         0.4407640588        0.3867973625 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.6020301700        2.4788479465       -3.9819307802
      14        2.0341520156        2.2268905778       -3.8210551208
guidesymcheck> suggest replacing atom       14 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30288 E=     -119.2297796845 steps=   80 RMS= 0.66507E-02                               t=     1837.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30289 E=     -119.1743379537 steps=   66 RMS= 0.63672E-02                               t=     1837.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30290 E=    -119.722970883055     steps=  114 RMS= 0.75705E-02 Markov E=    -120.237821265873     t=     1837.9
guidesymopt> initial guidesym value for identity orientation=    -19.96005936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75412711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56688545     iterations=    14 aa     -1.09206       -0.733226         2.59718    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75412711     iterations=     7 aa      1.99965        0.790436       -0.228953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31228044     iterations=     9 aa     -1.61431         1.48594        -1.12191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06404796     iterations=     8 aa      1.45498        0.823621         2.15054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32259623     iterations=    13 aa     -1.53441         1.42932         1.28085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06404796     iterations=     7 aa      1.37063         1.23622         2.45587    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78358750     iterations=    11 aa    -0.492610        -1.08526        -2.35826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56688545     iterations=    12 aa    -0.260033        0.924691       -0.825126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19414673     iterations=    15 aa      2.24215        0.929436        -1.13185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56688545     iterations=    11 aa      2.41544        0.366680         1.03336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56318386     iterations=     6 aa     -1.99968        0.897968       -0.347986E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21694333     iterations=    14 aa     -1.56294        -1.00231         1.60776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75412711     iterations=    12 aa    -0.345956         2.42811         1.21750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55997552     iterations=     9 aa     0.189097E-01     1.60983         1.29847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37568337     iterations=    13 aa     -1.92659        -2.39949       -0.424995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33030541     iterations=     9 aa      1.12747         1.37174         1.55181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37568337     iterations=    15 aa    -0.298265        -2.93133       -0.313026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75412711     iterations=     7 aa      1.33650         1.70554        0.387610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38741412     iterations=     7 aa     -1.23836       -0.108657        0.975905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57221684     iterations=    13 aa     -1.38700       -0.452099E-02     1.49335    
guidesymopt> BEST orientation guidesym value     -20.78358750     for aa    -0.4926096776        -1.085257990        -2.358258835     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7229709     RMS=    0.7570507321E-02
guidesymcheck> mean and sd:         0.5091840116        0.4123897640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.9777311537        1.9777311537       -3.1407571109
guidesymcheck> mean and sd:         0.5042308505        0.4109434228 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.8978425025        3.4907660391       -3.3659181711
      16        2.0084871510        3.2752495435       -3.6914191683
guidesymcheck> suggest replacing atom       16 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30291 E=     -120.0327029709 steps=  148 RMS= 0.49828E-02                               t=     1838.0
guidesymcheck> suggest replacing atom       45 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30292 E=     -119.7867497253 steps=  150 RMS= 0.74790E-02                               t=     1838.1
guidesymcheck> new minimum improves the energy from     -119.7229709     to     -120.0327030    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30293 E=    -119.373927792828     steps=  123 RMS= 0.74023E-02 Markov E=    -120.032702970892     t=     1838.2
guidesymopt> initial guidesym value for identity orientation=    -19.94839840    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31256684    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48028722     iterations=    11 aa      1.77057       -0.668404        0.755505    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54161382     iterations=    12 aa    -0.725908        0.997538         2.43563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20957366     iterations=    13 aa     -2.97786        0.391140       -0.422092    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56784026     iterations=    12 aa      1.82749        0.952983       -0.268845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09572312     iterations=    16 aa      1.46120         1.49867       -0.704714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28120509     iterations=    15 aa    -0.416333        -1.76934        0.876337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11925441     iterations=    14 aa     0.505138        -3.26144        0.828160E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34412267     iterations=    10 aa     -1.36536       -0.751791         2.51056    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56784026     iterations=    16 aa    -0.674926         2.28311         1.32582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18524821     iterations=    12 aa     -2.83061        0.687632         1.23588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16113114     iterations=    11 aa      2.68259         1.30588        0.382813    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56784026     iterations=     7 aa     -1.21351        0.258179        -1.60932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19335863     iterations=     7 aa    -0.821411         1.56822        -1.41508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19335863     iterations=     7 aa     -1.56203       -0.372461        0.616698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28120509     iterations=    10 aa     0.601261        -1.95939         1.57585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02676277     iterations=     9 aa    -0.476478        -1.73374         1.51373    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96553231     iterations=    10 aa     -1.82804        0.178812        -1.90571    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82337462     iterations=     8 aa      1.01903        0.326296         1.93600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31069832     iterations=    12 aa    -0.962086        -2.46595       -0.882072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19335863     iterations=    13 aa     0.859270        -1.52997        -1.37450    
guidesymopt> BEST orientation guidesym value     -20.82337462     for aa      1.019028594        0.3262960411         1.935998156     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0327030     RMS=    0.7402261582E-02
guidesymcheck> mean and sd:         0.4994279782        0.4323804678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.2911753566        2.2911753566       -3.5153857891
guidesymcheck> mean and sd:         0.4855458137        0.4334880129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.5016888431        3.7189140708       -3.1100324479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30294 E=    -118.990121222442     steps=  148 RMS= 0.57331E-02 Markov E=    -120.032702970892     t=     1838.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30295 E=    -119.793597360532     steps=  132 RMS= 0.70174E-02 Markov E=    -120.032702970892     t=     1838.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30296 E=    -119.840359255810     steps=   79 RMS= 0.64267E-02 Markov E=    -120.032702970892     t=     1838.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30297 E=    -119.038591022507     steps=   82 RMS= 0.51097E-02 Markov E=    -120.032702970892     t=     1838.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30298 E=    -119.421069804089     steps=  144 RMS= 0.66099E-02 Markov E=    -120.032702970892     t=     1838.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30299 E=    -119.724001284465     steps=   72 RMS= 0.68252E-02 Markov E=    -120.032702970892     t=     1838.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30300 E=    -119.477904905780     steps=  147 RMS= 0.56733E-02 Markov E=    -120.032702970892     t=     1838.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30301 E=    -119.947458701351     steps=   83 RMS= 0.79580E-02 Markov E=    -120.032702970892     t=     1838.8
guidesymopt> initial guidesym value for identity orientation=    -20.18312041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30378253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29471462     iterations=     8 aa     0.525415        -1.61239        0.555328    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61502971     iterations=     8 aa      1.25120        0.783061       -0.259666    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61502971     iterations=     8 aa      1.49605        -1.30066        -2.17111    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61502971     iterations=    19 aa      2.49663        -1.26032         2.34548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42133588     iterations=     6 aa     0.275442E-01   -0.188642       -0.131490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23359443     iterations=     7 aa      2.87252       -0.293859        0.756460    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37969438     iterations=     8 aa    -0.941459         1.61420       -0.334640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39300289     iterations=     9 aa     0.293735        0.704752E-01    -1.71151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42133588     iterations=     9 aa     0.101190       -0.165703        0.672515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43907042     iterations=    16 aa     -1.46795        -2.72115        -1.28198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39300289     iterations=    21 aa    -0.126523        0.278332         1.78917    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70701331     iterations=    13 aa     0.481931        0.800666        0.374474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46623920     iterations=    11 aa    -0.133822E-01    -2.07373        -2.03147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59421770     iterations=    11 aa      2.26837        0.399766E-01     1.14768    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16429553     iterations=    13 aa     0.735754         3.15316        0.358021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39300289     iterations=    11 aa     0.978925        -2.77748        0.286393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58175529     iterations=     8 aa    -0.627157       -0.623404        0.582582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56643929     iterations=     8 aa    -0.528994       -0.954077        0.702529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23508636     iterations=    13 aa    -0.572634         1.71633         1.15648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46912555     iterations=    10 aa    -0.547088         1.05788         2.82309    
guidesymopt> BEST orientation guidesym value     -20.70701331     for aa     0.4819305069        0.8006657435        0.3744738093     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9474587     RMS=    0.7957978031E-02
guidesymcheck> mean and sd:         0.4667997444        0.3280094190 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.5123382461        1.5123382461       -3.8440607207
       2        1.5205257493        1.5205257493       -3.7809650936
guidesymcheck> suggest replacing atom        2 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30302 E=     -119.1658147656 steps=   55 RMS= 0.69507E-02                               t=     1838.8
guidesymcheck> suggest replacing atom       11 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30303 E=     -119.6479447142 steps=   78 RMS= 0.72619E-02                               t=     1838.9
guidesymcheck> mean and sd:         0.4912250315        0.3439832455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30304 E=    -119.552070396788     steps=   73 RMS= 0.64852E-02 Markov E=    -119.947458701351     t=     1838.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30305 E=    -117.808116561550     steps=  120 RMS= 0.71766E-02 Markov E=    -119.947458701351     t=     1839.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30306 E=    -119.165658941888     steps=  105 RMS= 0.64924E-02 Markov E=    -119.947458701351     t=     1839.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30307 E=    -119.101398378832     steps=  113 RMS= 0.71360E-02 Markov E=    -119.947458701351     t=     1839.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30308 E=    -119.196310228505     steps=  130 RMS= 0.64250E-02 Markov E=    -119.947458701351     t=     1839.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30309 E=    -119.947138594439     steps=   95 RMS= 0.68076E-02 Markov E=    -119.947458701351     t=     1839.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30310 E=    -118.681134954149     steps=  174 RMS= 0.55946E-02 Markov E=    -119.947138594439     t=     1839.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30311 E=    -119.998730851733     steps=  177 RMS= 0.76383E-02 Markov E=    -119.947138594439     t=     1839.4
guidesymopt> initial guidesym value for identity orientation=    -20.05926074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69722459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24185503     iterations=     9 aa     0.935657         2.51024         1.23369    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73512562     iterations=    12 aa     0.315100       -0.791535       -0.707326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09128697     iterations=    13 aa     0.102527        -2.16157        -2.16216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15629738     iterations=    13 aa      2.02818         1.00190        -1.96843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60355595     iterations=    15 aa      2.37195        -1.68317         1.44139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26604382     iterations=     9 aa     -1.96953        -1.26443        -1.30774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31255842     iterations=     8 aa     0.929682        -1.68848       -0.687682    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69722459     iterations=    14 aa    -0.558682       -0.755652        0.176535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99442002     iterations=    11 aa     -1.90263        0.557338         2.23103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69722459     iterations=    19 aa     -1.86429         1.99870         1.38027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13516913     iterations=     8 aa    -0.475136E-01   -0.651979       -0.906595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60355595     iterations=    22 aa     -2.41410        0.594288        -1.09291    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73512562     iterations=    15 aa      1.77572         2.14509        -1.22231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34425390     iterations=    11 aa      2.17332         1.09334         1.96519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69722459     iterations=     9 aa     0.260420         2.27512        0.672712    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73512562     iterations=     8 aa     -1.43971         1.80659       -0.837654E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21851895     iterations=     8 aa    -0.375690       -0.670999       -0.488173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21851895     iterations=    11 aa      1.00458       -0.407363         2.68701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60355595     iterations=    23 aa     -1.46046        -1.66656        0.163042E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91962636     iterations=    14 aa     -1.09437         1.15375       -0.588851    
guidesymopt> BEST orientation guidesym value     -20.73512562     for aa     -1.439705089         1.806593581       -0.8376543820E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9987309     RMS=    0.7638321324E-02
guidesymcheck> mean and sd:         0.4937861141        0.4442306231 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.8612804658        1.8612804658       -3.7271939430
       8        2.1811687049        2.1811687049       -3.7020661809
guidesymcheck> suggest replacing atom        8 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30312 E=     -119.7914793906 steps=  116 RMS= 0.68049E-02                               t=     1839.5
guidesymcheck> suggest replacing atom        2 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30313 E=     -118.9760947288 steps=   73 RMS= 0.71749E-02                               t=     1839.5
guidesymcheck> mean and sd:         0.5268182465        0.5117004912 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        2.1947311764        3.0399083066       -3.5668122154
      16        2.9409912572        3.4300285182       -3.4712233429
guidesymcheck> suggest replacing atom       16 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30314 E=     -119.0106672707 steps=   83 RMS= 0.64426E-02                               t=     1839.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30315 E=     -119.7874895105 steps=   92 RMS= 0.77404E-02                               t=     1839.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30316 E=    -119.428381884340     steps=   90 RMS= 0.76974E-02 Markov E=    -119.998730851733     t=     1839.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30317 E=    -119.518115427350     steps=  145 RMS= 0.70067E-02 Markov E=    -119.998730851733     t=     1839.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30318 E=    -119.240553965192     steps=   65 RMS= 0.61686E-02 Markov E=    -119.998730851733     t=     1839.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30319 E=    -119.735455411516     steps=  113 RMS= 0.76394E-02 Markov E=    -119.998730851733     t=     1839.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30320 E=    -119.416064342873     steps=   82 RMS= 0.70910E-02 Markov E=    -119.998730851733     t=     1839.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30321 E=    -120.000868893605     steps=  107 RMS= 0.71096E-02 Markov E=    -119.998730851733     t=     1840.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30322 E=    -119.329071748662     steps=  111 RMS= 0.74951E-02 Markov E=    -120.000868893605     t=     1840.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30323 E=    -119.808873149989     steps=  103 RMS= 0.78995E-02 Markov E=    -120.000868893605     t=     1840.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30324 E=    -119.526270926197     steps=  107 RMS= 0.64416E-02 Markov E=    -120.000868893605     t=     1840.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30325 E=    -119.024004721759     steps=  107 RMS= 0.59706E-02 Markov E=    -120.000868893605     t=     1840.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30326 E=    -120.091508456950     steps=  128 RMS= 0.76154E-02 Markov E=    -120.000868893605     t=     1840.3
guidesymopt> initial guidesym value for identity orientation=    -20.22194856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41985060    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42174728     iterations=    11 aa     -1.76923         1.43808         1.27109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46506707     iterations=     6 aa    -0.838293       -0.418909        0.904124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71882841     iterations=    20 aa     -1.08582        -3.01276        0.317883    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73349111     iterations=    11 aa    -0.345202        0.755521       -0.361641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38758368     iterations=    17 aa     0.452368E-01    -1.69267        0.417777E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29026932     iterations=     7 aa     -2.40650        0.511755        -1.78734    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06483716     iterations=     8 aa     -2.47561       -0.344859E-01    0.782869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38758368     iterations=     8 aa      2.10551       -0.473935         1.86305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41985060     iterations=    11 aa     0.853176       -0.650013         2.65564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91103729     iterations=    12 aa     0.898881        0.310143       -0.875793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46127246     iterations=    10 aa     -2.36574        -1.09937        -1.88111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73349111     iterations=    12 aa     0.244783        0.905286        -1.65612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41811126     iterations=    14 aa      1.21915        0.830947E-01   -0.187044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46127246     iterations=    10 aa    -0.403754        -1.96540       -0.935462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68182989     iterations=     8 aa    -0.948910       -0.812199       -0.739106E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68656230     iterations=    16 aa     -1.40726         2.18121         1.33575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38758368     iterations=    23 aa     -2.24801       -0.418077         2.54069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24127374     iterations=     7 aa     -1.94660        0.231493         1.57011    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06483716     iterations=    13 aa     0.509726       -0.635961       -0.161774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24127374     iterations=     8 aa    -0.241716         1.66550       -0.328767    
guidesymopt> BEST orientation guidesym value     -21.06483716     for aa     -2.475608445       -0.3448590302E-01    0.7828690165     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0915085     RMS=    0.7615417402E-02
guidesymcheck> mean and sd:         0.4392003126        0.3886790562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8545812604        1.8545812604       -3.6754445601
guidesymcheck> mean and sd:         0.4628716684        0.4244453509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30327 E=    -118.820507716957     steps=  124 RMS= 0.70393E-02 Markov E=    -120.091508456950     t=     1840.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30328 E=    -120.074843249751     steps=  100 RMS= 0.60106E-02 Markov E=    -120.091508456950     t=     1840.5
guidesymopt> initial guidesym value for identity orientation=    -20.15835632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97398272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23587678     iterations=    14 aa      1.66131         2.20499        -1.18846    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23587678     iterations=     8 aa     -2.49237       -0.606263        0.974506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41501465     iterations=    11 aa     0.529776       -0.647827E-01    0.565138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28720533     iterations=     8 aa      2.88625        -1.24950        0.371363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69481367     iterations=     8 aa     -1.13648        0.429740        -2.14838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33134001     iterations=    11 aa     0.756601        -1.80926         1.99321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97398272     iterations=    12 aa     0.643550        0.666236        0.876386E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46448764     iterations=    15 aa     -1.49182        0.211189       -0.266587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97398272     iterations=    11 aa     0.827240        0.445998       -0.562495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45141977     iterations=     8 aa      1.40918        0.148251         1.79973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61682901     iterations=     9 aa     -1.44367        -2.22006        -1.11622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41501465     iterations=     9 aa     -2.57091        0.519924        0.148376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37565733     iterations=    11 aa     -1.26083        -1.84473        -1.45169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71212104     iterations=    10 aa    -0.896173        0.792474       -0.245160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69481367     iterations=     8 aa      1.62240         1.45201       -0.110518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63735027     iterations=     8 aa     0.182176        -2.50662       -0.820925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36854811     iterations=     9 aa      1.10311         1.14058        -1.23111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28720533     iterations=    15 aa    -0.127164        0.249020         1.96620    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23587678     iterations=    12 aa     0.260919       -0.808811       -0.833342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63735027     iterations=    11 aa    -0.698610E-01    0.903713        -1.65560    
guidesymopt> BEST orientation guidesym value     -21.23587678     for aa     -2.492366534       -0.6062627966        0.9745057060     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0748432     RMS=    0.6010607275E-02
guidesymcheck> mean and sd:         0.4206467496        0.4119213005 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9725396510        1.9725396510       -3.6425397016
guidesymcheck> mean and sd:         0.4231155790        0.4139609714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30329 E=    -119.097560715849     steps=  104 RMS= 0.73672E-02 Markov E=    -120.074843249751     t=     1840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30330 E=    -119.519807915823     steps=  142 RMS= 0.46745E-02 Markov E=    -120.074843249751     t=     1840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30331 E=    -119.449186669210     steps=   92 RMS= 0.79432E-02 Markov E=    -120.074843249751     t=     1840.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30332 E=    -119.607876044668     steps=   68 RMS= 0.79622E-02 Markov E=    -120.074843249751     t=     1840.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30333 E=    -120.115124874084     steps=  147 RMS= 0.69156E-02 Markov E=    -120.074843249751     t=     1840.8
guidesymopt> initial guidesym value for identity orientation=    -20.14512615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52266234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22992747     iterations=     8 aa    -0.897669       -0.669447        -2.52921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15625536     iterations=    11 aa      1.08295        -1.23584        -2.43614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99618748     iterations=     9 aa     -1.42793        -1.30064         1.60443    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52266234     iterations=     9 aa     0.860700         2.13910        0.423885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16716638     iterations=    12 aa    -0.685296E-01   -0.276484E-01    -2.45486    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78160485     iterations=     7 aa     0.977771        0.114890         1.70020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52462407     iterations=    13 aa    -0.549140E-01    0.872963       -0.990125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19923395     iterations=    15 aa      1.07837        0.739561        -1.04520    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78160485     iterations=    18 aa     -2.38589        -1.09694         1.13402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16762163     iterations=     7 aa      2.73076       -0.537292       -0.563709    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78160485     iterations=    11 aa     0.961893        0.379031E-01     1.55810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16716638     iterations=    23 aa      3.13462        0.174559       -0.889916E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06072740     iterations=    11 aa    -0.662626E-01     1.88698         1.46396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05981146     iterations=    12 aa      1.28394       -0.855619       -0.734980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24044901     iterations=    12 aa     -2.99722        0.426724         1.35534    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52462407     iterations=    11 aa     0.119779        -2.36560       -0.540985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55638566     iterations=    19 aa     -2.33017       -0.312563       -0.746405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16762163     iterations=     8 aa     0.436187       -0.593866         2.87600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06815998     iterations=    17 aa     0.819416         1.30654        0.368833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19995091     iterations=     9 aa    -0.130296       -0.322865        -3.05861    
guidesymopt> BEST orientation guidesym value     -20.78160485     for aa     0.9777707005        0.1148900378         1.700203247     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1151249     RMS=    0.6915599684E-02
guidesymcheck> mean and sd:         0.4810079014        0.4198476896 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.7825095031        1.7825095031       -3.4120015592
      16        2.2127900407        2.2127900407       -3.4410861275
guidesymcheck> suggest replacing atom       16 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30334 E=     -119.5155596521 steps=  127 RMS= 0.59950E-02                               t=     1840.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30335 E=     -119.6885351285 steps=  102 RMS= 0.62032E-02                               t=     1841.0
guidesymcheck> mean and sd:         0.4642754737        0.3696198160 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6783994756        2.8565592857       -3.4333081304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30336 E=    -119.461293281862     steps=  117 RMS= 0.64596E-02 Markov E=    -120.115124874084     t=     1841.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30337 E=    -119.213777694859     steps=  154 RMS= 0.78869E-02 Markov E=    -120.115124874084     t=     1841.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30338 E=    -120.033242841103     steps=  129 RMS= 0.73110E-02 Markov E=    -120.115124874084     t=     1841.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30339 E=    -119.683020448036     steps=   66 RMS= 0.71224E-02 Markov E=    -120.115124874084     t=     1841.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30340 E=    -120.024435838100     steps=  130 RMS= 0.79072E-02 Markov E=    -120.115124874084     t=     1841.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30341 E=    -119.542324652318     steps=  125 RMS= 0.60170E-02 Markov E=    -120.115124874084     t=     1841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30342 E=    -119.507224300404     steps=  108 RMS= 0.69123E-02 Markov E=    -120.115124874084     t=     1841.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30343 E=    -119.851085215431     steps=  113 RMS= 0.64856E-02 Markov E=    -120.115124874084     t=     1841.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30344 E=    -120.560707029164     steps=   83 RMS= 0.74503E-02 Markov E=    -120.115124874084     t=     1841.6
guidesymopt> initial guidesym value for identity orientation=    -19.88155666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35926195    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64780370     iterations=    10 aa     -2.36917        0.277331E-01   -0.867153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98267576     iterations=     8 aa     0.451410        -1.68052        -1.86039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61176379     iterations=    13 aa     -2.21644        0.736679        0.488031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05291442     iterations=    22 aa     -1.73031         1.02693         1.58420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09768065     iterations=     7 aa     -1.24334         1.76478        -1.44945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29651411     iterations=    10 aa    -0.326426        -1.28771         1.03525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22037129     iterations=    15 aa    -0.873456        -2.48726        0.378775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92178052     iterations=     7 aa     -1.70642       -0.776653        -2.22778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98267576     iterations=     6 aa     -1.04192        -1.77673         1.63933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00478946     iterations=     9 aa     -1.74720         1.29759       -0.387552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33087066     iterations=    31 aa    -0.892837       -0.880237E-01    -1.21188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29651411     iterations=    10 aa     -1.40369        0.329550        -1.61152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61176379     iterations=    11 aa     -2.40582        -1.01524         1.10826    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35926195     iterations=    25 aa     0.120526        -1.18740         1.74717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61176379     iterations=    14 aa     -1.40711         1.80488       -0.116439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97231878     iterations=    14 aa      2.19783        -2.04245        0.142423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92178052     iterations=    15 aa      1.33958       -0.723938         1.31004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29651411     iterations=    15 aa     0.805214        -1.46187         2.23986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29651411     iterations=    16 aa     -1.40610        0.504594        -1.79460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12330438     iterations=    13 aa      2.01714         1.36681         1.33780    
guidesymopt> BEST orientation guidesym value     -20.64780370     for aa     -2.369171525        0.2773306959E-01   -0.8671534992     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5607070     RMS=    0.7450281515E-02
guidesymcheck> mean and sd:         0.4571003766        0.3794656080 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.6982714672        1.6982714672       -2.6231267806
       9        1.7604938117        1.7604938117       -3.2271320547
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30345 E=     -119.8131922875 steps=   68 RMS= 0.65755E-02                               t=     1841.7
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30346 E=     -120.6579092814 steps=   74 RMS= 0.75989E-02                               t=     1841.7
guidesymcheck> mean and sd:         0.4409481131        0.3025757935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3547983632        3.1152921749       -3.5071289740
guidesymcheck> new minimum improves the energy from     -120.5607070     to     -120.6579093    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30347 E=    -119.242987094296     steps=  128 RMS= 0.69214E-02 Markov E=    -120.657909281395     t=     1841.8
guidesymopt> initial guidesym value for identity orientation=    -19.89427011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38007038    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48539524     iterations=    15 aa      1.00707        0.258689         2.02526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41723744     iterations=    28 aa    -0.915979        0.293708         1.36818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38007038     iterations=    25 aa    -0.983117        0.148183        -1.62964    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48539524     iterations=    14 aa    -0.679470       -0.942805        -2.49092    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50560880     iterations=    24 aa     -2.33683       -0.710749E-01   -0.817378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13920990     iterations=     7 aa     0.895304       -0.739949        -2.12916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16536428     iterations=     8 aa      3.07703       -0.953382       -0.147670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93493464     iterations=     8 aa     0.345688        -1.46567        0.903759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98545788     iterations=    12 aa    -0.650622         1.65082        -1.25663    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50560880     iterations=    11 aa     0.540726        0.769965        0.305996    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50560880     iterations=    10 aa     0.462956        0.826564        0.494001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41723744     iterations=     8 aa     -1.86488        -1.88804        -1.20814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16536428     iterations=    11 aa     0.162295        0.204429E-01     2.51438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48539524     iterations=    15 aa     -1.04876       -0.841874        -2.94700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98752183     iterations=     8 aa     -1.47915        -2.37810        0.345723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37672943     iterations=    13 aa     0.480396         2.21506        0.951345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33741342     iterations=    13 aa    -0.862582        0.694080        0.509863    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50560880     iterations=    13 aa     0.675087        0.649721       -0.499559E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50560880     iterations=    12 aa      1.03471        0.351448E-02    -1.45241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48539524     iterations=    10 aa     -1.45027         1.76816       -0.449913E-01
guidesymopt> BEST orientation guidesym value     -20.50560880     for aa     0.5407258717        0.7699651859        0.3059959517     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6579093     RMS=    0.6921370350E-02
guidesymcheck> mean and sd:         0.4676985562        0.3290508848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4790845769        0.3686068039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6901936777        2.4532567261       -3.7442735202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30348 E=    -119.871797741234     steps=  100 RMS= 0.64235E-02 Markov E=    -120.657909281395     t=     1841.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30349 E=    -119.662467436642     steps=   72 RMS= 0.71950E-02 Markov E=    -120.657909281395     t=     1841.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30350 E=    -120.390479923437     steps=   73 RMS= 0.64214E-02 Markov E=    -120.657909281395     t=     1842.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30351 E=    -120.347510746118     steps=  143 RMS= 0.52185E-02 Markov E=    -120.657909281395     t=     1842.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30352 E=    -120.027402043610     steps=   70 RMS= 0.75398E-02 Markov E=    -120.657909281395     t=     1842.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30353 E=    -119.416629911576     steps=  144 RMS= 0.62560E-02 Markov E=    -120.657909281395     t=     1842.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30354 E=    -118.951232268886     steps=  161 RMS= 0.59495E-02 Markov E=    -120.657909281395     t=     1842.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30355 E=    -119.012301752770     steps=  165 RMS= 0.76593E-02 Markov E=    -120.657909281395     t=     1842.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30356 E=    -120.740684184807     steps=   93 RMS= 0.78129E-02 Markov E=    -120.657909281395     t=     1842.4
guidesymopt> initial guidesym value for identity orientation=    -19.76973180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40403212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39494125     iterations=    18 aa     0.828561       -0.342428        0.806457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38946942     iterations=    15 aa      2.33473        -1.78853         1.45112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99616646     iterations=    12 aa     0.348290         2.02537        0.257334    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40403212     iterations=    26 aa      2.43093         1.57722         1.28486    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40403212     iterations=    16 aa      2.58010        0.260584         1.04092    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40403212     iterations=    17 aa    -0.509986        -2.37694       -0.736813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91996546     iterations=    14 aa     0.775630         1.75867       -0.783083    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.40403212     iterations=    18 aa      2.27260       -0.804999        0.680606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19397173     iterations=    15 aa      2.94317        0.471287         2.11964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76835816     iterations=     7 aa     0.285809         2.77535         1.28694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25600909     iterations=    11 aa    -0.362306         1.00536       -0.499870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08685477     iterations=     8 aa    -0.410446        -2.33597        -1.21802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39494125     iterations=    31 aa     0.229906       -0.874635       -0.916039    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.40403212     iterations=    10 aa     -1.07438       -0.343900         2.47513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07882207     iterations=     9 aa    -0.736149       -0.603773       -0.699117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05164805     iterations=    15 aa    -0.442961         1.64669        -1.75191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21639887     iterations=     7 aa    -0.517663        -1.23237        -1.84282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21837739     iterations=    14 aa     -1.07414       -0.147274       -0.958811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90420184     iterations=     9 aa      1.89739        -2.32143       -0.413099E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63957109     iterations=     9 aa     -1.82377       -0.393133E-01    0.858396    
guidesymopt> BEST orientation guidesym value     -20.40403212     for aa    -0.5099862853        -2.376942738       -0.7368128639     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7406842     RMS=    0.7812894765E-02
guidesymcheck> mean and sd:         0.4807330324        0.3651881769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.0364956200        2.0364956200       -3.5212033982
guidesymcheck> mean and sd:         0.4820526465        0.3342400710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7803090917        3.3394020993       -3.6595167779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30357 E=    -119.142732614131     steps=  100 RMS= 0.78008E-02 Markov E=    -120.740684184807     t=     1842.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30358 E=    -120.669474602001     steps=   96 RMS= 0.64080E-02 Markov E=    -120.740684184807     t=     1842.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30359 E=    -120.777926162150     steps=   84 RMS= 0.70992E-02 Markov E=    -120.740684184807     t=     1842.6
guidesymopt> initial guidesym value for identity orientation=    -19.79988065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46994441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23283131     iterations=    10 aa      1.34774        0.749740         2.41507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14157776     iterations=    12 aa    -0.692541E-01   -0.158811        -1.50770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05293167     iterations=    13 aa      1.67213       -0.189221        0.140559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33577433     iterations=    11 aa     0.192676E-01    -2.21643       -0.697330    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46994441     iterations=     9 aa     0.546495        -2.32571       -0.610229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23214845     iterations=    15 aa      2.19214       -0.424679        -1.03243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23214845     iterations=    22 aa     0.542363        -1.30893         2.24617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23214845     iterations=    16 aa      2.17352       -0.748869        -1.17821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23214845     iterations=    10 aa    -0.770177       -0.772207        0.195712    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23214845     iterations=     8 aa      2.09205        0.323379       -0.641723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11259929     iterations=     9 aa    -0.268576         1.34103        0.708629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12850367     iterations=     8 aa    -0.519976       -0.982477       -0.215656    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53112560     iterations=    27 aa    -0.370951         1.04713         2.05567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86854105     iterations=     8 aa     0.626124E-01    0.177915        -2.04518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23283131     iterations=    22 aa     -2.09976        0.397324        0.880502    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54751649     iterations=    11 aa     -1.93090         1.21124        0.288797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53112560     iterations=     8 aa      1.00952       -0.351943E-01    -1.52673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53112560     iterations=    14 aa     0.224295        0.921584         1.00400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46994441     iterations=    11 aa    -0.947308       -0.278889         1.88839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33027821     iterations=    11 aa     0.179688        0.791625        -2.13797    
guidesymopt> BEST orientation guidesym value     -20.54751649     for aa     -1.930898376         1.211235780        0.2887965873     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7779262     RMS=    0.7099219656E-02
guidesymcheck> mean and sd:         0.4520840806        0.3572182067 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7522954434        1.7522954434       -3.0564080953
guidesymcheck> mean and sd:         0.4660415235        0.3584752416 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30360 E=    -120.778345729737     steps=   79 RMS= 0.65534E-02 Markov E=    -120.777926162150     t=     1842.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30361 E=    -120.762541063585     steps=  171 RMS= 0.78194E-02 Markov E=    -120.778345729737     t=     1842.8
guidesymopt> initial guidesym value for identity orientation=    -19.97409347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46744813    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51139930     iterations=    24 aa      1.70887         1.02424       -0.251116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48212684     iterations=    30 aa    -0.791959E-01    -2.63497       -0.802859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19030718     iterations=    11 aa      2.40748        0.718337         1.76115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09868322     iterations=    17 aa      1.54255       -0.677454       -0.310501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31518728     iterations=    19 aa     -1.76384       -0.229157        -2.13737    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83559357     iterations=    10 aa      1.04808        0.725511E-01     1.64320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05235649     iterations=     6 aa    -0.881379       -0.369571        0.712583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37826013     iterations=    14 aa      2.01453       -0.709500        0.392606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01452396     iterations=     8 aa     -2.60805       -0.170921        0.383593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99250923     iterations=     8 aa    -0.233347       -0.584258         1.21492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96426891     iterations=    12 aa    -0.184269        -1.79430        -2.60882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31206713     iterations=    12 aa     0.698411         2.01343       -0.330839E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07044574     iterations=    17 aa    -0.128342        0.845011E-01   -0.162198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13547055     iterations=     8 aa      1.09381        -1.55968        -1.39375    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83559357     iterations=    14 aa     -1.45509         1.67323       -0.339726E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29554772     iterations=    14 aa     0.539067        -1.63098        0.594898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01452396     iterations=     6 aa    -0.827865E-01   -0.743267        -2.37434    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07044574     iterations=    11 aa    -0.530300E-01    0.160334        -1.49756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05235649     iterations=     7 aa      2.20561        0.107434        0.410150E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51139930     iterations=    12 aa    -0.427428        -1.11891        0.832944    
guidesymopt> BEST orientation guidesym value     -20.83559357     for aa      1.048077995        0.7255109274E-01     1.643196726     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7625411     RMS=    0.7819357426E-02
guidesymcheck> mean and sd:         0.4069917775        0.2962268935 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4368746570        0.3532420167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8451315484        1.9157379371       -3.0290106320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30362 E=    -120.840702755411     steps=   73 RMS= 0.60781E-02 Markov E=    -120.762541063585     t=     1842.9
guidesymopt> initial guidesym value for identity orientation=    -20.06579062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58615845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77657827     iterations=    15 aa     0.499598E-01     1.03566         1.45433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11816316     iterations=    11 aa     0.980516        -2.84858       -0.124438    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20813077     iterations=    10 aa    -0.724240        0.974292        0.470700    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14167443     iterations=    15 aa     -1.40817       -0.365683        0.398021    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92597405     iterations=    23 aa     -2.28107        0.379603        0.703608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47413441     iterations=    21 aa    -0.458078        0.534107       -0.482952    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92597405     iterations=     8 aa     -2.38448       -0.849907         1.16038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55938022     iterations=     8 aa      1.96897       -0.870152        0.632206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03325157     iterations=     9 aa     -1.79545        -2.22399        0.866066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07491033     iterations=     6 aa     -1.50366       -0.501420        0.864523E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33558647     iterations=    11 aa      1.31447         1.31544       -0.950351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33558647     iterations=     8 aa     -1.88411       -0.232662E-01    -2.25251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77657827     iterations=    12 aa     0.773936        -2.39303         1.16506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11816316     iterations=     7 aa    -0.122181E-01    0.169690        -1.67140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58615845     iterations=    12 aa     0.126558         2.13606        0.976760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15694075     iterations=     9 aa      1.58788       -0.559595       -0.203420    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92597405     iterations=     9 aa      2.42755         1.65599        -1.45081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38024235     iterations=     9 aa     0.213929       -0.347256E-01     2.22220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47413441     iterations=    11 aa    -0.618210        0.324645        0.242666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77657827     iterations=     9 aa     -2.27664         1.11504        -1.19175    
guidesymopt> BEST orientation guidesym value     -20.92597405     for aa     -2.384482996       -0.8499073330         1.160379069     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8407028     RMS=    0.6078075842E-02
guidesymcheck> mean and sd:         0.4305037634        0.3488049590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7152549340        1.7152549340       -3.0482225087
guidesymcheck> mean and sd:         0.4083247945        0.3034232477 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30363 E=    -120.406462742049     steps=   55 RMS= 0.79419E-02 Markov E=    -120.840702755411     t=     1842.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30364 E=    -120.084427152618     steps=   93 RMS= 0.75722E-02 Markov E=    -120.840702755411     t=     1843.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30365 E=    -119.198987413051     steps=  136 RMS= 0.45461E-02 Markov E=    -120.840702755411     t=     1843.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30366 E=    -119.410684292324     steps=   75 RMS= 0.74749E-02 Markov E=    -120.840702755411     t=     1843.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30367 E=    -120.390920534132     steps=  131 RMS= 0.51672E-02 Markov E=    -120.840702755411     t=     1843.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30368 E=    -119.982762838408     steps=   83 RMS= 0.66009E-02 Markov E=    -120.840702755411     t=     1843.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30369 E=    -120.655987222952     steps=  125 RMS= 0.74560E-02 Markov E=    -120.840702755411     t=     1843.3
guidesymopt> initial guidesym value for identity orientation=    -19.98015848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42848830    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69089119     iterations=    17 aa    -0.323763        -2.29228        0.745823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21236492     iterations=     8 aa      1.44113        0.594667        -1.49942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02734685     iterations=     8 aa    -0.907005       -0.891883       -0.625588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42848830     iterations=    12 aa      1.51716        -1.40546       -0.285725E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69089119     iterations=    13 aa      1.08641        -2.34597         1.24565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33334646     iterations=     7 aa      2.23939        0.202363        -1.79364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33334646     iterations=     7 aa     -1.67730       -0.365512        -1.98723    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81560066     iterations=    10 aa     0.948827       -0.216621         1.18588    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81560066     iterations=    10 aa      2.10375         1.85821        -1.37622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16569779     iterations=     5 aa    -0.651745E-01    0.167405        -1.08202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69089119     iterations=    14 aa      1.06062       -0.266339        -1.80375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14173312     iterations=    16 aa      1.34940        -1.59350        0.435089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86650347     iterations=    14 aa     -1.95361       -0.540086        -2.16613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34893806     iterations=    16 aa      1.98913        -1.45400        -1.34861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69089119     iterations=    15 aa      1.06133       -0.500184        -2.14688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16569779     iterations=     6 aa      1.58985         2.72180        0.267910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69089119     iterations=    13 aa     -2.35675        0.249321       -0.894925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07204955     iterations=     9 aa     0.949977        -1.63296         1.76183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41020015     iterations=    19 aa     0.953701        -1.83425       -0.165024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69089119     iterations=    12 aa     0.681635        0.640846        0.289737E-01
guidesymopt> BEST orientation guidesym value     -20.81560066     for aa      2.103747790         1.858214762        -1.376217688     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6559872     RMS=    0.7456037562E-02
guidesymcheck> mean and sd:         0.4319655324        0.3081445490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5894280942        1.5894280942       -3.3385554110
guidesymcheck> mean and sd:         0.4102677336        0.2824525154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3810364003        2.2514385558       -3.6241708296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30370 E=    -119.787755767529     steps=  128 RMS= 0.73266E-02 Markov E=    -120.655987222952     t=     1843.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30371 E=    -120.462512081292     steps=   89 RMS= 0.65086E-02 Markov E=    -120.655987222952     t=     1843.5
guidesymopt> initial guidesym value for identity orientation=    -20.16759216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77408220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79545019     iterations=    26 aa     0.809175       -0.875484        -2.58029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61044187     iterations=    16 aa      1.10335         3.07253         1.04615    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80235156     iterations=    12 aa     -1.03253        -2.06887        0.458315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22965487     iterations=    10 aa      1.76964        0.192586       -0.924665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61044187     iterations=    10 aa      2.59250        0.683607        0.821587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50136941     iterations=    13 aa     -1.69886       -0.882651        -1.16896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79545019     iterations=    19 aa    -0.580216        -2.33907        0.745612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33475739     iterations=     8 aa     0.541349        -2.71702        0.604241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34589214     iterations=    17 aa    -0.839751         1.60542        0.997737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29341300     iterations=    19 aa     -2.58118        0.447437E-01    0.454401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39071341     iterations=    20 aa    -0.316203         2.42535         1.15998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57402333     iterations=     9 aa    -0.430280       -0.843933        0.452918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79545019     iterations=    12 aa     0.755374        0.403576       -0.170431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50136941     iterations=     9 aa     0.947811         1.07095       -0.758855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70986575     iterations=    15 aa      1.96195         2.35494         1.27969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77408220     iterations=     9 aa     0.689020       -0.615717        0.289464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57402333     iterations=    14 aa     -1.10834         2.26949         1.17930    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80235156     iterations=    22 aa    -0.780588        -2.20562        0.581075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77408220     iterations=    18 aa    -0.890058       -0.947629        -2.59981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57402333     iterations=    17 aa    -0.701132       -0.627187       -0.230744    
guidesymopt> BEST orientation guidesym value     -20.80235156     for aa    -0.7805884227        -2.205623151        0.5810750703     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4625121     RMS=    0.6508615749E-02
guidesymcheck> mean and sd:         0.4709019748        0.3613276878 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      16        1.5610293426        1.5610293426       -3.6283157035
      33        1.6108395779        1.6108395779       -2.8705477249
      61        1.7232213797        1.7232213797       -3.8153072075
guidesymcheck> suggest replacing atom       61 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30372 E=     -120.4382586986 steps=   87 RMS= 0.77948E-02                               t=     1843.6
guidesymcheck> suggest replacing atom       16 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30373 E=     -120.4891934115 steps=  111 RMS= 0.78741E-02                               t=     1843.6
guidesymcheck> mean and sd:         0.4412531400        0.2777110315 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3643591420        1.9582851774       -3.2459821626
guidesymcheck> new minimum improves the energy from     -120.4625121     to     -120.4891934    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30374 E=    -119.460752670882     steps=  105 RMS= 0.40578E-02 Markov E=    -120.489193411459     t=     1843.7
guidesymopt> initial guidesym value for identity orientation=    -20.19409167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44984311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18266842     iterations=    10 aa    -0.325388         2.50348         2.20101    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45500443     iterations=    13 aa     -2.18381       -0.210031        -1.62693    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60955906     iterations=    13 aa      1.23597       -0.156192         1.35892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45500443     iterations=     7 aa     0.520216         1.23125       -0.270394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23570181     iterations=    10 aa     -1.16855       -0.845888       -0.338470E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85396868     iterations=    11 aa    -0.152088         1.02335         1.71992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15771798     iterations=    12 aa     -2.08726        0.186871E-01     1.66107    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55950637     iterations=     9 aa      1.29374        -2.15311       -0.281509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54841066     iterations=     7 aa    -0.958763        0.176294         1.64267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18583322     iterations=    11 aa      1.69536       -0.242040        0.116529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44930111     iterations=     9 aa     -1.17584       -0.406155E-01    -1.02210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55950637     iterations=    17 aa    -0.110469        0.701959        -1.39030    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85396868     iterations=    13 aa    -0.802518         1.00305         2.64435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44930111     iterations=    10 aa     0.897637         1.88222        0.644430    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85396868     iterations=    14 aa     -1.01061        0.952055         2.87501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13646488     iterations=     9 aa      2.37085        -1.06083        0.934958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54841066     iterations=     9 aa      1.26159        0.560331        -3.00029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45500443     iterations=     8 aa    -0.496552         1.31356         1.01178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22805259     iterations=     8 aa     0.508114         1.34511        -2.34234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14057300     iterations=     8 aa     -2.58662       -0.529876E-03    0.460200    
guidesymopt> BEST orientation guidesym value     -20.85396868     for aa    -0.8025184418         1.003051177         2.644349398     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4891934     RMS=    0.4057827172E-02
guidesymcheck> mean and sd:         0.4682675734        0.4280590821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.5921391905        2.5921391905       -3.6818855899
guidesymcheck> mean and sd:         0.4355519344        0.3799120556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.4594443334        5.0515835239       -3.6818855899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30375 E=    -119.510451216320     steps=   54 RMS= 0.66080E-02 Markov E=    -120.489193411459     t=     1843.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30376 E=    -120.401862482368     steps=   67 RMS= 0.67619E-02 Markov E=    -120.489193411459     t=     1843.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30377 E=    -120.340657112038     steps=   83 RMS= 0.64491E-02 Markov E=    -120.489193411459     t=     1843.8
guidesymopt> initial guidesym value for identity orientation=    -20.29825638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64744401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26264957     iterations=    15 aa     0.354108        0.208017E-01    -1.42946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22359367     iterations=     9 aa     0.679257        -2.03388        -1.73268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36679543     iterations=     8 aa     0.143567        -2.81836       -0.192892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52802571     iterations=     8 aa    -0.194167         3.02017       -0.347488E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76195601     iterations=    10 aa     -2.39531       -0.341018E-01    0.899796    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76195601     iterations=    14 aa      1.62738         2.11976        -1.29400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59244955     iterations=    13 aa     0.351801         1.28978       -0.425171E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52802571     iterations=    16 aa      3.15373        0.193211       -0.181770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54851325     iterations=    15 aa      2.20055        0.718432       -0.567952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15080802     iterations=     8 aa    -0.455876E-01    -1.43475         2.67449    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91889629     iterations=    11 aa     -2.19862         1.56156        -1.27859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54851325     iterations=    14 aa    -0.307243       -0.858036        0.693608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54851325     iterations=    15 aa     0.400319         2.28077        0.571195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54851325     iterations=    11 aa     0.771684       -0.960565         2.53754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61442410     iterations=    12 aa      1.69653        -2.01487        -1.55790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22359367     iterations=    16 aa     -1.38037        0.319304       -0.412930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54150468     iterations=    18 aa     -1.68616         1.94760         1.27622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64744401     iterations=    25 aa    -0.438397        0.771849        0.790983E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54851325     iterations=    11 aa     -1.06463        0.451343        -2.30049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02902508     iterations=     9 aa    -0.246949E-01     1.69065        -1.14442    
guidesymopt> BEST orientation guidesym value     -20.91889629     for aa     -2.198618621         1.561564501        -1.278591896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3406571     RMS=    0.6449068503E-02
guidesymcheck> mean and sd:         0.4505374103        0.3800107131 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7484485965        1.7484485965       -3.8347675109
      45        2.1812932396        2.1812932396       -3.6983312678
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30378 E=     -119.4451245069 steps=   65 RMS= 0.72553E-02                               t=     1843.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30379 E=     -120.1897599096 steps=  175 RMS= 0.58214E-02                               t=     1844.0
guidesymcheck> mean and sd:         0.4512408454        0.3960142341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.5874573213        4.7687505610       -3.1675220552
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30380 E=    -119.042486523875     steps=  110 RMS= 0.77231E-02 Markov E=    -120.340657112038     t=     1844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30381 E=    -120.181784091859     steps=  109 RMS= 0.72370E-02 Markov E=    -120.340657112038     t=     1844.1
guidesymopt> initial guidesym value for identity orientation=    -20.09549633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29617848    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76153210     iterations=    11 aa    -0.236155        -2.42883        0.758293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60988593     iterations=     8 aa      1.12748       -0.428606E-01     1.41471    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86207099     iterations=     9 aa     -1.30476        0.387924        0.424593    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76153210     iterations=    14 aa     0.465735        0.705876        0.546802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05125699     iterations=     7 aa    -0.520849         1.65386        -1.72349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04215191     iterations=     9 aa      1.14175         1.29341       -0.657198    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76153210     iterations=    26 aa     0.936322       -0.403441        -2.05400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23643670     iterations=     7 aa      1.28085        0.858443        0.838537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24747098     iterations=    17 aa    -0.382462        0.677243       -0.231593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04275227     iterations=    15 aa      2.16461         1.30745       -0.248493    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76153210     iterations=    15 aa     0.590845        0.590617        0.166202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60988593     iterations=    26 aa    -0.407981E-01    -1.12848        -1.42046    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76153210     iterations=     9 aa     0.383707E-01    0.932764         1.55826    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18497091     iterations=     8 aa    -0.442143       -0.853409        0.705037E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20329677     iterations=    17 aa      2.45889        0.881286         1.66628    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76153210     iterations=    14 aa     0.231203        0.854961         1.14439    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60988593     iterations=    13 aa      1.48021         2.10627        -1.41682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18895391     iterations=    10 aa    -0.190948        -1.25586         1.23929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04215191     iterations=    13 aa     -2.34291        0.532543         2.14595    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76153210     iterations=    17 aa     -1.39988        -1.84786        0.229791    
guidesymopt> BEST orientation guidesym value     -20.76153210     for aa     0.5908450610        0.5906170506        0.1662023404     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1817841     RMS=    0.7236979162E-02
guidesymcheck> mean and sd:         0.4428751456        0.3774222329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6938843408        1.6938843408       -3.4747024484
guidesymcheck> mean and sd:         0.4222331966        0.3570183324 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.5122936478        1.8036172202       -2.6326475783
      45        1.9459243124        3.4709113557       -3.7373793916
guidesymcheck> suggest replacing atom       45 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30382 E=     -120.2212831964 steps=  141 RMS= 0.75467E-02                               t=     1844.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30383 E=     -119.5467052482 steps=   55 RMS= 0.63562E-02                               t=     1844.3
guidesymcheck> new minimum improves the energy from     -120.1817841     to     -120.2212832    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30384 E=    -120.219032174115     steps=   64 RMS= 0.78255E-02 Markov E=    -120.221283196402     t=     1844.3
guidesymopt> initial guidesym value for identity orientation=    -20.40801628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43908753    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43908753     iterations=     8 aa     0.425919E-02   -0.432147E-01    -2.61615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28948443     iterations=     8 aa     0.126320         2.65546       -0.479384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18426523     iterations=     8 aa     0.247117        0.425987        -2.70794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51943586     iterations=    14 aa     -2.54017       -0.235168         1.06765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11573769     iterations=     9 aa      1.65232        0.507957        0.604076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57899846     iterations=    10 aa     0.951974        -1.39203         2.41579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20192475     iterations=    11 aa     -1.09134         1.54145        -1.35655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45896619     iterations=     9 aa     -1.11711        0.840397E-01     1.57084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11573769     iterations=     9 aa     0.419377E-02    -2.24924        -1.98073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07602796     iterations=    11 aa     0.208804         2.66444        0.647269    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98336869     iterations=    10 aa    -0.331739        -2.39782        0.725140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28948443     iterations=     5 aa     -1.48926         2.10278       -0.505809E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35414577     iterations=    18 aa      2.20708       -0.545205        0.549025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03954509     iterations=    12 aa     -1.54828        -1.02696        -2.19505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57899846     iterations=     8 aa     0.918689         1.73145        0.483925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20099913     iterations=     8 aa    -0.530322        -1.49623        0.766192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57899846     iterations=    10 aa     0.960372         1.70390        0.450528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20192475     iterations=    10 aa    -0.193748        -2.27300         2.03543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27357055     iterations=    16 aa     0.181104         1.67842        0.916822E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11573769     iterations=     9 aa    -0.165252         1.90417        -2.11713    
guidesymopt> BEST orientation guidesym value     -20.98336869     for aa    -0.3317392866        -2.397822909        0.7251402530     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2190322     RMS=    0.7825477042E-02
guidesymcheck> mean and sd:         0.3570643580        0.2581264599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3782132542        1.3782132542       -3.1440521855
guidesymcheck> mean and sd:         0.4178174840        0.3798696765 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.8046040359        2.4656098684       -3.6366376173
      26        1.9837404873        2.3830335974       -3.4220617518
guidesymcheck> suggest replacing atom       26 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30385 E=     -120.2200599474 steps=   33 RMS= 0.62092E-02                               t=     1844.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30386 E=     -120.0048444415 steps=   95 RMS= 0.66217E-02                               t=     1844.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30387 E=    -120.272874721303     steps=   85 RMS= 0.77900E-02 Markov E=    -120.219032174115     t=     1844.5
guidesymopt> initial guidesym value for identity orientation=    -20.48044313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58846586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44380206     iterations=    13 aa     0.329453        -1.44800        0.921190    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68623090     iterations=    16 aa      1.92061         1.11655       -0.314899    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22678965     iterations=    11 aa     -2.39546       -0.134794       -0.670935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76130673     iterations=    13 aa    -0.932983         2.15067         1.66339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44594731     iterations=     8 aa     -2.84081        0.550850         1.53193    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22678965     iterations=     9 aa     -1.95140        -1.22748       -0.173499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18633101     iterations=    15 aa     -2.08472        -1.78572         1.48741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18633101     iterations=    10 aa      1.08569       -0.851948E-01     1.38964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44594731     iterations=    16 aa     -2.92348        0.388594         1.54539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68623090     iterations=    23 aa    -0.749604       -0.570195       -0.295742    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22678965     iterations=    17 aa     0.788663        -1.14130        -3.07200    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22678965     iterations=    14 aa     0.855212        0.196181       -0.947096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58846586     iterations=    12 aa     -1.21341        -2.86078        0.794268E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76130673     iterations=     7 aa     -1.22568       -0.372859       -0.590064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35994001     iterations=    22 aa     0.147580       -0.455443        -2.28356    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22678965     iterations=    23 aa      1.38964        -2.34989         1.19967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77142795     iterations=    12 aa     -1.46084        -1.21856       -0.907279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46605008     iterations=    10 aa      1.12164        -2.78515       -0.239673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56829214     iterations=    10 aa      1.63798       -0.105895       -0.996993E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22678965     iterations=    12 aa     -1.61861         2.51528        -1.32331    
guidesymopt> BEST orientation guidesym value     -21.22678965     for aa     -1.618606869         2.515276297        -1.323306630     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2728747     RMS=    0.7790000494E-02
guidesymcheck> mean and sd:         0.3946889651        0.3160005259 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.4028080349        1.4028080349       -3.7505894650
      14        1.4997466939        1.4997466939       -3.9747266307
guidesymcheck> suggest replacing atom       14 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30388 E=     -119.1451925848 steps=   54 RMS= 0.65923E-02                               t=     1844.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30389 E=     -119.8185013486 steps=   62 RMS= 0.69993E-02                               t=     1844.6
guidesymcheck> mean and sd:         0.3962615374        0.3161919646 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4481095398        2.1153739006       -3.3784116845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30390 E=    -119.348891956979     steps=  114 RMS= 0.58435E-02 Markov E=    -120.272874721303     t=     1844.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30391 E=    -117.992135262764     steps=  102 RMS= 0.77573E-02 Markov E=    -120.272874721303     t=     1844.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30392 E=    -119.316700211775     steps=   81 RMS= 0.75263E-02 Markov E=    -120.272874721303     t=     1844.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30393 E=    -119.408397014885     steps=  134 RMS= 0.67117E-02 Markov E=    -120.272874721303     t=     1844.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30394 E=    -120.273137543802     steps=   74 RMS= 0.60691E-02 Markov E=    -120.272874721303     t=     1844.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30395 E=    -120.336993244875     steps=   65 RMS= 0.67528E-02 Markov E=    -120.273137543802     t=     1844.9
guidesymopt> initial guidesym value for identity orientation=    -20.45438636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48996592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14737522     iterations=     9 aa      1.74517       -0.331387        0.194675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97627449     iterations=     7 aa      1.01438       -0.207504        -1.78981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50345025     iterations=     8 aa      1.53860        -1.37557         1.58823    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97627449     iterations=    18 aa     -2.06891         1.85854        -1.32217    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97627449     iterations=    22 aa     0.998884       -0.100194        -1.60510    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97627449     iterations=    11 aa    -0.128394        -2.37524        0.773027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15308827     iterations=     9 aa      1.46121        -1.15316        0.656216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95208920     iterations=    11 aa      1.53082         2.12493        -1.34177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40728615     iterations=    12 aa    -0.366404        0.536577       -0.768532    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97627449     iterations=    12 aa      1.01231       -0.606627        -2.38991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95208920     iterations=    14 aa     -2.03653        -1.92846         1.47044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06909659     iterations=     9 aa    -0.230852E-01    -1.70621        -1.13781    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97627449     iterations=    15 aa     -2.22659       -0.606851       -0.527870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41269536     iterations=     9 aa    -0.645712        0.833618       -0.495169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07070706     iterations=     8 aa      1.50708       -0.891677        0.466622E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97627449     iterations=    14 aa     0.194705        -2.42155        0.895757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26806641     iterations=    13 aa      1.13588         1.18931         1.62989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50703497     iterations=    13 aa      2.47142        0.173680E-02   -0.723095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43942589     iterations=    11 aa     -1.22103         2.12955         1.73435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27942136     iterations=    11 aa     0.150995         1.14314       -0.911256    
guidesymopt> BEST orientation guidesym value     -20.97627449     for aa      1.012306543       -0.6066273803        -2.389910845     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3369932     RMS=    0.6752798129E-02
guidesymcheck> mean and sd:         0.3940632144        0.2771618189 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3936169621        0.2889628833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3526223139        1.5256675009       -3.8605832451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30396 E=    -120.270809764654     steps=   74 RMS= 0.77951E-02 Markov E=    -120.336993244875     t=     1844.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30397 E=    -120.432350099820     steps=  116 RMS= 0.78208E-02 Markov E=    -120.336993244875     t=     1845.0
guidesymopt> initial guidesym value for identity orientation=    -20.37805659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55681654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47419658     iterations=    16 aa     0.195849       -0.729794         2.10353    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07243437     iterations=    16 aa     0.137261        0.954589         1.39883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72697896     iterations=     6 aa     -1.07483       -0.747989         2.70012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79317417     iterations=     8 aa    -0.340116         2.21634         1.36656    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07243437     iterations=    20 aa     -1.09993        -2.01486        0.416866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84273867     iterations=    20 aa     -2.04569       -0.539096        -1.68144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47419658     iterations=    12 aa    -0.692173        0.767217E-01    -1.64021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54961283     iterations=    11 aa     0.226176         1.42760        -1.91471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70328354     iterations=    16 aa     -1.50206        -1.41729       -0.542091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72697896     iterations=     9 aa    -0.802029        0.451879        0.691317    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07384453     iterations=    13 aa     -1.27258         1.79180       -0.139949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60062335     iterations=    19 aa      1.74453       -0.458038       -0.749632    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07384453     iterations=    12 aa      1.11608        0.454763         2.20437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79317417     iterations=     6 aa     -1.02018       -0.631057       -0.118130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84273867     iterations=    13 aa    -0.664619        -1.62917       -0.439861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70133312     iterations=     7 aa     -1.30005        -2.69713       -0.468265    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07243437     iterations=    15 aa     -2.37086        0.691861       -0.952963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55259938     iterations=    13 aa     0.871525        0.401529        -3.01145    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07243437     iterations=    12 aa     0.716595        -2.47775         1.12230    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07384453     iterations=    10 aa    -0.738138        -1.04820        -2.44337    
guidesymopt> BEST orientation guidesym value     -21.07384453     for aa     -1.272583828         1.791797859       -0.1399488504     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4323501     RMS=    0.7820782527E-02
guidesymcheck> mean and sd:         0.4445821875        0.3151818274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4307971131        0.2927904734 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3925449277        2.7225379471       -2.9757635649
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30398 E=    -120.438330518079     steps=  128 RMS= 0.77430E-02 Markov E=    -120.432350099820     t=     1845.1
guidesymopt> initial guidesym value for identity orientation=    -20.36279620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39225330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73428274     iterations=     8 aa      1.92414         2.40763        0.516854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67402639     iterations=    13 aa     -1.69528        0.421833        -2.28527    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39225330     iterations=    20 aa    -0.609516         2.16084       -0.492151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67402639     iterations=    27 aa    -0.786266        -1.03877       -0.407039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88321071     iterations=    16 aa    -0.882138       -0.344136       -0.574783    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73428274     iterations=    20 aa      2.05820        -1.91438       -0.587664E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29870973     iterations=    19 aa    -0.285864         1.46623       -0.718884    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39225330     iterations=     8 aa    -0.330874        -1.06340        -1.86768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03586168     iterations=    17 aa     -2.36957        0.432700       -0.883479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03586168     iterations=    16 aa     0.785436        0.449287       -0.298374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27957973     iterations=     6 aa      2.69201        0.804021       -0.191714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73428274     iterations=    10 aa    -0.348948        0.261711E-01     1.08845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78304898     iterations=    14 aa      1.96619       -0.294142        -2.33493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71652825     iterations=    20 aa    -0.686943         2.04046        -1.95715    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39225330     iterations=    14 aa     -1.23009       -0.878435        -2.95622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28739886     iterations=    12 aa     0.203961       -0.382983        -1.89268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65519143     iterations=     8 aa      2.08398        -1.40162        0.112829E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88321071     iterations=    20 aa      1.97283         1.01487       -0.229898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67402639     iterations=    10 aa      1.04884         1.53345       -0.264189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88321071     iterations=     9 aa    -0.937824         2.40793         1.23830    
guidesymopt> BEST orientation guidesym value     -21.39225330     for aa    -0.6060218330        -1.049651432        -2.256319699     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4383305     RMS=    0.7742993967E-02
guidesymcheck> mean and sd:         0.4039109623        0.3439933911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4566787924        1.4566787924       -2.9885591155
guidesymcheck> mean and sd:         0.3703309953        0.2571702775 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30399 E=    -118.847427057261     steps=  136 RMS= 0.71056E-02 Markov E=    -120.438330518079     t=     1845.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30400 E=    -120.432665972912     steps=  107 RMS= 0.70824E-02 Markov E=    -120.438330518079     t=     1845.3
guidesymopt> initial guidesym value for identity orientation=    -20.28703213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40728849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98843685     iterations=    16 aa     -1.44602        -1.66741        0.988158E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98843685     iterations=    13 aa     0.262987        0.942892        0.980504    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40728849     iterations=    15 aa     -1.75446         1.34443        0.223265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59737580     iterations=    10 aa    -0.221544        -1.70720        -2.38378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69784971     iterations=    11 aa     -1.54582        -2.08322        -1.22766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82905085     iterations=    15 aa     -2.34385        0.496839        -1.98282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59737580     iterations=    12 aa     0.816730        -1.04464        -1.12614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82905085     iterations=    13 aa     0.473680         1.30213       -0.192446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64461499     iterations=    11 aa     0.739113         1.76054         1.31741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50263568     iterations=    10 aa     0.607752        0.772606        -2.14533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71087525     iterations=     8 aa    -0.770227       -0.874210        0.392854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51670186     iterations=     8 aa     0.916853E-01   -0.557039E-01    0.185421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60082029     iterations=    19 aa    -0.846105        -1.61725         2.92941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51343067     iterations=    10 aa     -2.20341        0.244689         1.99249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45595004     iterations=    12 aa     -2.11361       -0.754475         1.86631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98843685     iterations=    10 aa     0.892004E-01    -2.36612        0.892098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60082029     iterations=    13 aa      1.93623       -0.715609        0.385876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45595004     iterations=     9 aa      1.38053       -0.571019         1.08861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67867384     iterations=    10 aa    -0.414942        -1.23483        0.164296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51795374     iterations=    13 aa     -1.26470         2.09106         2.11515    
guidesymopt> BEST orientation guidesym value     -21.40728849     for aa     0.2680249758       -0.9310338492       -0.8061602940     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4326660     RMS=    0.7082383217E-02
guidesymcheck> mean and sd:         0.4019764258        0.3434612119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4493620117        1.4493620117       -3.0137875248
guidesymcheck> mean and sd:         0.3710172485        0.2587899183 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30401 E=    -119.916237476887     steps=   68 RMS= 0.59366E-02 Markov E=    -120.432665972912     t=     1845.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30402 E=    -120.029628680317     steps=   99 RMS= 0.73122E-02 Markov E=    -120.432665972912     t=     1845.4
guidesymopt> initial guidesym value for identity orientation=    -20.56817750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77952502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57716820     iterations=    10 aa    -0.667411        0.403673         1.04282    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47342389     iterations=    21 aa     -2.32818        0.713297E-01    0.844070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46255693     iterations=    10 aa    -0.241904E-01    0.560109        0.230016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73627318     iterations=    12 aa    -0.718366         2.22433         1.41384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57366841     iterations=     8 aa     0.390504         1.78773       -0.156712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51371371     iterations=     9 aa     0.877745        -1.25900        0.804498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.29078512     iterations=     9 aa     -1.82879        -1.23097       -0.245625    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47342389     iterations=    13 aa      1.01252       -0.141557         1.23309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13531550     iterations=    10 aa    -0.996830E-01   -0.998370         1.41824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88922196     iterations=     9 aa     0.333512E-01    0.448396        -2.26172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73822754     iterations=     7 aa      2.03010       -0.749189        -1.50603    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47342389     iterations=    12 aa     -1.09269       -0.976905        -2.84142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44919479     iterations=    14 aa      1.73596         1.39988        -2.02050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86784305     iterations=    10 aa     0.437763E-01    -1.74158        0.961802E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88922196     iterations=     8 aa      1.98994        -1.96092       -0.139235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74714420     iterations=    10 aa      1.23266        0.328503        0.897627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57716820     iterations=     7 aa      2.69942        0.517131         1.02619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77952502     iterations=     8 aa     0.844759E-01    0.104450         3.10243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74714420     iterations=     8 aa      1.16454        0.668715         1.34103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64738114     iterations=     7 aa     0.642173         1.86528        0.357919    
guidesymopt> BEST orientation guidesym value     -21.47342389     for aa     -1.092689389       -0.9769050299        -2.841420307     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0296287     RMS=    0.7312154585E-02
guidesymcheck> mean and sd:         0.3845388441        0.3165849685 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3591145141        0.2743467654 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.1847194817        1.7413004215       -3.4687015046
      17        1.3716850341        1.4782172908       -3.7931901632
guidesymcheck> suggest replacing atom       17 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30403 E=     -119.6188875098 steps=   82 RMS= 0.66302E-02                               t=     1845.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30404 E=     -118.6096082584 steps=   69 RMS= 0.52043E-02                               t=     1845.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30405 E=    -119.628571101575     steps=   77 RMS= 0.56238E-02 Markov E=    -120.029628680317     t=     1845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30406 E=    -119.378006996942     steps=  134 RMS= 0.78588E-02 Markov E=    -120.029628680317     t=     1845.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30407 E=    -119.533195020568     steps=  141 RMS= 0.74311E-02 Markov E=    -120.029628680317     t=     1845.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30408 E=    -119.372538180323     steps=  101 RMS= 0.72711E-02 Markov E=    -120.029628680317     t=     1845.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30409 E=    -120.029260774696     steps=   95 RMS= 0.66342E-02 Markov E=    -120.029628680317     t=     1845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30410 E=    -120.273744539439     steps=  141 RMS= 0.75272E-02 Markov E=    -120.029260774696     t=     1845.9
guidesymopt> initial guidesym value for identity orientation=    -20.38873560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14511792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16289318     iterations=     9 aa      1.12252        -1.41105        -1.77887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32342159     iterations=    16 aa      2.81604        0.852216        0.662799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40295843     iterations=    16 aa      1.05592        -1.73105       -0.466511    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14511792     iterations=    13 aa     -2.23662        -1.45041         1.27557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11955975     iterations=     7 aa    -0.354676       -0.624545        -2.91165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40295843     iterations=    19 aa     0.309498        -2.11415       -0.955929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63927550     iterations=     9 aa      1.09862        0.280889        -1.01900    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14511792     iterations=    12 aa    -0.518688        -1.05428        -2.27421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46900259     iterations=     8 aa     0.167580E-01   -0.458512E-01   -0.298199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26917119     iterations=     9 aa     -1.46116        -1.13988        -1.19838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18485875     iterations=    11 aa     -2.05459        0.859813         1.63961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40615046     iterations=    17 aa     -2.14564       -0.160992        -1.56983    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14511792     iterations=    11 aa      1.00142        0.869554         2.70158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45038523     iterations=    11 aa     0.795470         1.07802        -2.34087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63927550     iterations=    19 aa      1.23127       -0.159134        -1.68310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18485875     iterations=    11 aa      1.50050         1.27598        -1.07118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63927550     iterations=    15 aa     0.821378        0.702602       -0.199489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63927550     iterations=     9 aa      1.25841       -0.518303        -2.12624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25281310     iterations=     8 aa     -1.37498        -1.41716        -1.17957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63927550     iterations=    11 aa     -2.24593        0.163158        -1.04827    
guidesymopt> BEST orientation guidesym value     -21.14511792     for aa      1.001422527        0.8695538514         2.701580180     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2737445     RMS=    0.7527208834E-02
guidesymcheck> mean and sd:         0.3901055041        0.3012373976 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4672596999        1.4672596999       -2.9767324386
guidesymcheck> mean and sd:         0.3889105061        0.2940460306 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30411 E=    -120.407315882615     steps=   72 RMS= 0.59563E-02 Markov E=    -120.273744539439     t=     1846.0
guidesymopt> initial guidesym value for identity orientation=    -20.44938798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52380559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06040777     iterations=     8 aa     -1.15236         1.01960       -0.310015    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86727265     iterations=     7 aa    -0.146826        0.969238         1.79072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36796433     iterations=    11 aa     0.248309         1.65200         1.01236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16958781     iterations=     9 aa     -2.73244       -0.285411        0.314617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73059913     iterations=    13 aa      2.30726        0.344697       -0.536250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52380559     iterations=     9 aa     0.196233E-01   -0.742489E-01    -1.56719    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.64819958     iterations=    11 aa     -2.22536        -1.49045         1.29618    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.64819958     iterations=    12 aa      2.94282         1.18433        -1.44179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53226093     iterations=    11 aa     -1.13513        -1.40785       -0.861911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16958781     iterations=     6 aa     -2.54890        -1.20828        0.484270    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37684017     iterations=    17 aa     0.473001        0.278254        -2.75134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86178409     iterations=    12 aa     0.755586        0.759573       -0.325466E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64819958     iterations=    15 aa      1.04108        0.721731         2.53287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66855824     iterations=    17 aa     -1.31898        -2.12111        -1.30525    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.64819958     iterations=    14 aa     0.925596         2.36054        -1.14159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86727265     iterations=     9 aa     0.138055        0.893422         1.23067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41406165     iterations=     7 aa    -0.975781         1.56197        -1.44939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19979485     iterations=     7 aa     0.162143         1.68887        -1.20259    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.64819958     iterations=    13 aa      1.08608         2.33083        -1.18758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19979485     iterations=     8 aa     -1.88582        -1.32517        -2.27606    
guidesymopt> BEST orientation guidesym value     -21.64819958     for aa      2.942824881         1.184325602        -1.441791588     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4073159     RMS=    0.5956348321E-02
guidesymcheck> mean and sd:         0.3303188968        0.2937270490 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3366826180        0.3105693738 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.2817590083        2.0375206369       -3.1926806023
      55        1.3988827872        2.4118926330       -2.8551729430
guidesymcheck> suggest replacing atom       55 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30412 E=     -120.0488385751 steps=   68 RMS= 0.63458E-02                               t=     1846.1
guidesymcheck> suggest replacing atom       21 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30413 E=     -119.6033390692 steps=   64 RMS= 0.78035E-02                               t=     1846.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30414 E=    -119.793382003246     steps=  118 RMS= 0.49584E-02 Markov E=    -120.407315882615     t=     1846.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30415 E=    -120.407225256717     steps=   67 RMS= 0.55408E-02 Markov E=    -120.407315882615     t=     1846.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30416 E=    -119.918088121358     steps=   95 RMS= 0.62385E-02 Markov E=    -120.407225256717     t=     1846.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30417 E=    -119.997970845716     steps=  128 RMS= 0.73460E-02 Markov E=    -120.407225256717     t=     1846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30418 E=    -119.737031965401     steps=  107 RMS= 0.78623E-02 Markov E=    -120.407225256717     t=     1846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30419 E=    -120.406770373140     steps=   65 RMS= 0.71776E-02 Markov E=    -120.407225256717     t=     1846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30420 E=    -119.685230354274     steps=  116 RMS= 0.53014E-02 Markov E=    -120.406770373140     t=     1846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30421 E=    -120.406699622469     steps=   70 RMS= 0.60311E-02 Markov E=    -120.406770373140     t=     1846.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30422 E=    -120.327084993720     steps=  130 RMS= 0.68238E-02 Markov E=    -120.406699622469     t=     1846.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30423 E=    -119.780266948758     steps=   63 RMS= 0.70903E-02 Markov E=    -120.406699622469     t=     1846.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30424 E=    -120.057177614329     steps=  122 RMS= 0.65719E-02 Markov E=    -120.406699622469     t=     1846.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30425 E=    -120.406411107902     steps=   52 RMS= 0.63843E-02 Markov E=    -120.406699622469     t=     1846.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30426 E=    -119.846876479670     steps=   84 RMS= 0.75686E-02 Markov E=    -120.406411107902     t=     1846.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30427 E=    -119.530294546740     steps=  113 RMS= 0.67954E-02 Markov E=    -120.406411107902     t=     1846.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30428 E=    -119.872787254109     steps=  147 RMS= 0.63933E-02 Markov E=    -120.406411107902     t=     1846.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30429 E=    -120.406638329283     steps=   59 RMS= 0.67230E-02 Markov E=    -120.406411107902     t=     1847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30430 E=    -120.406334823770     steps=   72 RMS= 0.79605E-02 Markov E=    -120.406638329283     t=     1847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30431 E=    -118.469228617336     steps=   94 RMS= 0.78305E-02 Markov E=    -120.406334823770     t=     1847.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30432 E=    -120.406929968510     steps=   50 RMS= 0.76755E-02 Markov E=    -120.406334823770     t=     1847.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30433 E=    -119.336168168895     steps=  137 RMS= 0.75747E-02 Markov E=    -120.406929968510     t=     1847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30434 E=    -119.512199970247     steps=  119 RMS= 0.61736E-02 Markov E=    -120.406929968510     t=     1847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30435 E=    -120.029797882390     steps=   80 RMS= 0.63830E-02 Markov E=    -120.406929968510     t=     1847.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30436 E=    -119.722572351421     steps=   97 RMS= 0.48722E-02 Markov E=    -120.406929968510     t=     1847.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30437 E=    -119.895129666481     steps=   69 RMS= 0.73377E-02 Markov E=    -120.406929968510     t=     1847.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30438 E=    -120.058620810389     steps=   57 RMS= 0.77443E-02 Markov E=    -120.406929968510     t=     1847.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30439 E=    -120.406381894648     steps=   86 RMS= 0.78121E-02 Markov E=    -120.406929968510     t=     1847.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30440 E=    -119.882060315973     steps=   80 RMS= 0.73890E-02 Markov E=    -120.406381894648     t=     1847.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30441 E=    -119.736320584640     steps=   95 RMS= 0.72201E-02 Markov E=    -120.406381894648     t=     1847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30442 E=    -119.880458396022     steps=   86 RMS= 0.69535E-02 Markov E=    -120.406381894648     t=     1847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30443 E=    -119.116867362847     steps=  162 RMS= 0.76311E-02 Markov E=    -120.406381894648     t=     1847.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30444 E=    -120.406637844900     steps=  100 RMS= 0.62632E-02 Markov E=    -120.406381894648     t=     1847.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30445 E=    -119.857454193814     steps=   91 RMS= 0.55355E-02 Markov E=    -120.406637844900     t=     1847.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30446 E=    -119.097553852212     steps=   87 RMS= 0.53991E-02 Markov E=    -120.406637844900     t=     1847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30447 E=    -118.965949301056     steps=   80 RMS= 0.48777E-02 Markov E=    -120.406637844900     t=     1847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30448 E=    -120.385688474431     steps=   69 RMS= 0.77340E-02 Markov E=    -120.406637844900     t=     1847.9
guidesymopt> initial guidesym value for identity orientation=    -20.61886667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67577877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55166966     iterations=    13 aa    -0.155763        -1.04031        -1.68787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83355794     iterations=    13 aa    -0.685387         1.17169         2.30691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22488429     iterations=     7 aa      1.23406        0.616328        0.140515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43354285     iterations=    10 aa     0.651958        -1.69019        -1.76750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25904240     iterations=     9 aa     0.545941        -1.48951         1.10405    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.55166966     iterations=     7 aa     -2.31026        0.283198        0.724342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34457848     iterations=     8 aa    -0.540500         1.17081        -1.21131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67577877     iterations=    19 aa      3.15807       -0.951927E-02   -0.561215E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24245358     iterations=    10 aa    -0.252730        0.548682        0.806266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75214908     iterations=    10 aa      2.32910        0.177304       -0.628669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75214908     iterations=     9 aa     0.434577        -1.07631         2.33849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23395255     iterations=     8 aa     -1.44679         1.64278       -0.641894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58167387     iterations=    12 aa      2.33353        0.554209         1.18382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12516009     iterations=     9 aa     0.188143         1.71403        -1.29820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42084973     iterations=    20 aa     0.153997       -0.985019        -1.79656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14082345     iterations=     5 aa    -0.826100       -0.387965        -2.38896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22870449     iterations=     8 aa    -0.143929E-02     1.93679        0.921038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75214908     iterations=    11 aa    -0.675092       -0.575261        0.509927E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75214908     iterations=    15 aa    -0.573429       -0.683445        0.362654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43354285     iterations=    10 aa     -1.50399        0.735280       -0.607495    
guidesymopt> BEST orientation guidesym value     -21.55166966     for aa    -0.1557633065        -1.040305696        -1.687872569     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3856885     RMS=    0.7734017618E-02
guidesymcheck> mean and sd:         0.3589241119        0.3036562714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3353955901        0.2764697245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30449 E=    -120.385812178292     steps=   61 RMS= 0.51317E-02 Markov E=    -120.385688474431     t=     1848.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30450 E=    -119.785056233713     steps=  102 RMS= 0.79907E-02 Markov E=    -120.385812178292     t=     1848.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30451 E=    -119.917230841431     steps=   81 RMS= 0.67223E-02 Markov E=    -120.385812178292     t=     1848.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30452 E=    -120.602487993431     steps=   90 RMS= 0.63794E-02 Markov E=    -120.385812178292     t=     1848.2
guidesymopt> initial guidesym value for identity orientation=    -20.53180424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67144158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89511356     iterations=    12 aa     0.535631         1.13361        -1.98991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09661094     iterations=    15 aa     0.283803        -2.24768         1.06844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54043427     iterations=    11 aa     -1.43873        -1.05770        -1.28181    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.75426219     iterations=     8 aa     -2.09467        0.885245        0.409041    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.75426219     iterations=    16 aa     -2.34953        0.167009        0.742038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29057538     iterations=     7 aa    -0.296285        0.995900        -1.39892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41856010     iterations=    11 aa     0.627938        -2.63319       -0.289695E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09661094     iterations=    10 aa     0.747343        -2.24435         1.26201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29039815     iterations=     9 aa      1.45224        0.771652       -0.215479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57194704     iterations=    13 aa      1.99932        0.701420       -0.705599E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28114071     iterations=     9 aa      1.08455         1.11264        -1.37762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53585587     iterations=    12 aa      1.53333         1.41938        -1.15970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34703557     iterations=    10 aa     -1.62173       -0.796314        0.148560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57259737     iterations=    17 aa    -0.522362        -1.24618       -0.514701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89511356     iterations=    18 aa    -0.703890        -2.23149        -1.09641    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.75426219     iterations=    22 aa    -0.532433         2.24893       -0.590054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46800343     iterations=    24 aa      1.56397        -1.48059        -1.43045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49789677     iterations=    15 aa     -2.14327         2.54140       -0.974537E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54043427     iterations=     8 aa      1.70116        0.646506        -1.71984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90075747     iterations=    17 aa      2.34730       -0.926812       -0.983011    
guidesymopt> BEST orientation guidesym value     -21.75426219     for aa     -2.094669567        0.8852452571        0.4090406732     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6024880     RMS=    0.6379447472E-02
guidesymcheck> mean and sd:         0.3401730314        0.3312129219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5521311704        1.5521311704       -3.5331446845
guidesymcheck> mean and sd:         0.3430610505        0.3581924728 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9363111437        2.6811303774       -3.2797816221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30453 E=    -119.257719499032     steps=  125 RMS= 0.52425E-02 Markov E=    -120.602487993431     t=     1848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30454 E=    -119.123341922438     steps=   84 RMS= 0.78640E-02 Markov E=    -120.602487993431     t=     1848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30455 E=    -120.086037769126     steps=   73 RMS= 0.68800E-02 Markov E=    -120.602487993431     t=     1848.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30456 E=    -120.601723269374     steps=   68 RMS= 0.72003E-02 Markov E=    -120.602487993431     t=     1848.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30457 E=    -119.997736115338     steps=   89 RMS= 0.62274E-02 Markov E=    -120.601723269374     t=     1848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30458 E=    -118.495598049351     steps=   89 RMS= 0.74106E-02 Markov E=    -120.601723269374     t=     1848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30459 E=    -119.628699088701     steps=   90 RMS= 0.71588E-02 Markov E=    -120.601723269374     t=     1848.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30460 E=    -120.207820282115     steps=   74 RMS= 0.76144E-02 Markov E=    -120.601723269374     t=     1848.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30461 E=    -120.529273367909     steps=  124 RMS= 0.56657E-02 Markov E=    -120.601723269374     t=     1848.7
guidesymopt> initial guidesym value for identity orientation=    -20.50979403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03872999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48330810     iterations=    14 aa    -0.966313       -0.809029        0.664098    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70732194     iterations=     8 aa      2.58480       -0.377060       -0.778902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80851894     iterations=     7 aa      1.87425        -1.05259        0.441287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80851894     iterations=    12 aa     0.498736         1.13683        -1.96716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78704025     iterations=    11 aa      1.80085         1.38988       -0.141385E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80851894     iterations=    12 aa     -1.16980        -1.08323         2.83139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39880067     iterations=     9 aa     0.366103         1.73781         1.65231    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43821066     iterations=    14 aa      1.05186         2.36105        -1.16492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41486688     iterations=    16 aa     0.281216        0.174598        -2.29822    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.43821066     iterations=    15 aa     -2.29848        0.377445        0.647843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49285941     iterations=    20 aa     0.181209        -1.20096        0.934371E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03872999     iterations=    10 aa      1.30319        -2.13710         1.44086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48330810     iterations=    20 aa      1.88963       -0.695186       -0.882537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03872999     iterations=     9 aa      1.23014       -0.261974        -1.78986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45752316     iterations=     8 aa      1.55659         1.23807        -1.12554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48330810     iterations=     9 aa      1.53627         1.17677        0.456453    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.43821066     iterations=     8 aa    -0.626552        -1.03213        -2.43996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48330810     iterations=    23 aa     0.616308        -1.73601         2.59859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18117332     iterations=    10 aa     0.567503         2.46456       -0.472799E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70732194     iterations=     9 aa    -0.820019        0.177890        -1.90955    
guidesymopt> BEST orientation guidesym value     -21.43821066     for aa     -2.298476371        0.3774449083        0.6478431972     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5292734     RMS=    0.5665742740E-02
guidesymcheck> mean and sd:         0.3686201358        0.3357631172 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7961531378        1.7961531378       -3.2664558066
guidesymcheck> mean and sd:         0.3573955386        0.3302707715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9019141108        2.7755179288       -3.1042111696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30462 E=    -119.538892337222     steps=   80 RMS= 0.64849E-02 Markov E=    -120.529273367909     t=     1848.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30463 E=    -119.829229914852     steps=  126 RMS= 0.64797E-02 Markov E=    -120.529273367909     t=     1848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30464 E=    -120.825211141121     steps=   75 RMS= 0.77327E-02 Markov E=    -120.529273367909     t=     1848.9
guidesymopt> initial guidesym value for identity orientation=    -20.38545965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45184923    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59779953     iterations=    19 aa      2.24527       -0.218573        0.846626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22396805     iterations=    12 aa    -0.118808        -1.78542       -0.183534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41217033     iterations=    10 aa     0.947718        -1.33097        -1.27300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22396805     iterations=    10 aa     -1.11272        -1.53574       -0.970111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03442354     iterations=    12 aa      1.05329         2.32403       -0.520419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41217033     iterations=     8 aa     -1.64540        0.135668        0.101144    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59779953     iterations=    10 aa      2.18124       -0.431693        0.741078    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41217033     iterations=     9 aa     0.294110        -1.85212        -1.93573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53662153     iterations=    12 aa     0.670454        0.794529        0.165308    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59779953     iterations=    15 aa      1.98852       -0.867549        0.499688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52678017     iterations=    17 aa    -0.686052         1.01504         2.33344    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05295246     iterations=    11 aa     -1.19846       -0.836827        -3.09789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40714849     iterations=    11 aa     -1.21986       -0.422329       -0.116370E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05295246     iterations=    10 aa     -2.01480        -2.03977         1.33580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53662153     iterations=     8 aa     -1.93199       -0.897853       -0.410414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59779953     iterations=    19 aa     0.567640E-01     1.11507        -1.41761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44003138     iterations=    10 aa    -0.654715       -0.906056        0.447607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22588153     iterations=     9 aa      2.06432        0.143230         2.62780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18690323     iterations=    10 aa     0.448548        -2.22062         1.89674    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05295246     iterations=    26 aa     -1.34410         1.83333       -0.141135    
guidesymopt> BEST orientation guidesym value     -21.05295246     for aa     -2.014800368        -2.039774218         1.335799068     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8252111     RMS=    0.7732680673E-02
guidesymcheck> mean and sd:         0.3795104245        0.2714981663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3937123872        0.3122884600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5912774761        2.3828849681       -3.2011168101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30465 E=    -119.960920530594     steps=  130 RMS= 0.68703E-02 Markov E=    -120.825211141121     t=     1849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30466 E=    -120.088651488138     steps=   90 RMS= 0.61818E-02 Markov E=    -120.825211141121     t=     1849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30467 E=    -119.588220331225     steps=   72 RMS= 0.66559E-02 Markov E=    -120.825211141121     t=     1849.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30468 E=    -120.631752486936     steps=   80 RMS= 0.66019E-02 Markov E=    -120.825211141121     t=     1849.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30469 E=    -120.830510661781     steps=   88 RMS= 0.68586E-02 Markov E=    -120.825211141121     t=     1849.2
guidesymopt> initial guidesym value for identity orientation=    -20.25114406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28703343    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39430823     iterations=    16 aa     -1.99849         1.79177        -1.67055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22419736     iterations=    11 aa    -0.752693       -0.269820       -0.489670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99923839     iterations=    11 aa     0.546962E-01   -0.786671         3.01323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28703343     iterations=    14 aa    -0.480534E-01   -0.926206E-02   -0.686389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37642569     iterations=    25 aa     -1.05411        -1.06178         3.09296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91636831     iterations=     9 aa     -2.46586         1.35658        0.889792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30206360     iterations=    12 aa      1.58201       -0.859389         1.46290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28703343     iterations=    11 aa    -0.501803E-01   -0.842322E-03    -1.03357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98483770     iterations=     5 aa      1.52590        -2.17042       -0.452550    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80015070     iterations=    14 aa     0.961181        0.639384         2.48516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05900735     iterations=     8 aa    -0.540261         1.27364         1.11880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30206360     iterations=    16 aa     -1.04296        -1.36027        -1.16763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37642569     iterations=    24 aa    -0.777239        0.478484        0.732474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37642569     iterations=    10 aa     0.240391        -2.29910       -0.549860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09683598     iterations=    14 aa     -2.70013        -1.59193       -0.464086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07132076     iterations=    11 aa      1.99437       -0.453924        -1.20553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26267324     iterations=    10 aa    -0.373167        0.840172         1.57705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26273393     iterations=     8 aa     0.807629         1.71712         1.69038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28703343     iterations=     9 aa    -0.506571E-01    0.189281E-02    -1.14181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37642569     iterations=    22 aa      2.49784        0.375300         1.07120    
guidesymopt> BEST orientation guidesym value     -20.80015070     for aa     0.9611813418        0.6393844457         2.485161941     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8305107     RMS=    0.6858611290E-02
guidesymcheck> mean and sd:         0.4327633559        0.3443927295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0378825249        2.0378825249       -3.3341855977
guidesymcheck> mean and sd:         0.4028558695        0.2655830913 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30470 E=    -120.403479442442     steps=  160 RMS= 0.76756E-02 Markov E=    -120.830510661781     t=     1849.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30471 E=    -119.218088838357     steps=   99 RMS= 0.58498E-02 Markov E=    -120.830510661781     t=     1849.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30472 E=    -120.337152886068     steps=   69 RMS= 0.62602E-02 Markov E=    -120.830510661781     t=     1849.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30473 E=    -119.532404065971     steps=   74 RMS= 0.76388E-02 Markov E=    -120.830510661781     t=     1849.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30474 E=    -120.490365669662     steps=   67 RMS= 0.62325E-02 Markov E=    -120.830510661781     t=     1849.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30475 E=    -119.878095717959     steps=   94 RMS= 0.78956E-02 Markov E=    -120.830510661781     t=     1849.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30476 E=    -120.831023317033     steps=   65 RMS= 0.62018E-02 Markov E=    -120.830510661781     t=     1849.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30477 E=    -119.964482200423     steps=  147 RMS= 0.67520E-02 Markov E=    -120.831023317033     t=     1849.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30478 E=    -120.591845481604     steps=  109 RMS= 0.72664E-02 Markov E=    -120.831023317033     t=     1849.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30479 E=    -120.752549370706     steps=   95 RMS= 0.66538E-02 Markov E=    -120.831023317033     t=     1849.8
guidesymopt> initial guidesym value for identity orientation=    -20.31318769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53089453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31055100     iterations=    13 aa     0.425585        -1.28334        -1.98137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28299564     iterations=    20 aa      2.25572        -1.21766        -1.12199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36678792     iterations=    12 aa      1.76358        -1.12945        0.334185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05605356     iterations=    13 aa     -2.68314       -0.608180        0.285141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26709612     iterations=     8 aa     0.898725        -1.11437         1.35095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34600397     iterations=    17 aa      1.97468         1.28286         1.43317    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53089453     iterations=    11 aa     0.987992        0.139774        -1.17967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33119619     iterations=    11 aa      1.28825        0.961506         1.03774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31055100     iterations=    10 aa      1.10506        0.177818        0.501106    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53089453     iterations=    14 aa     0.644865        0.677498        0.552075E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33504860     iterations=    20 aa    -0.208565         2.05350        -1.78833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40596618     iterations=     8 aa      2.99420        0.973499       -0.116774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33504860     iterations=    12 aa     -1.64760       -0.503841        0.755669    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53089453     iterations=     9 aa    -0.856934         1.03971         2.65722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31055100     iterations=    13 aa     -1.86965        0.859831       -0.388220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31055100     iterations=     9 aa     -1.36230        -1.86420         1.24328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33504860     iterations=     9 aa      1.40954       -0.443649       -0.159491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05139818     iterations=    10 aa    -0.962233E-01    0.346507         1.75916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32815777     iterations=    17 aa     0.674700E-01    -1.16946         1.24183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22265786     iterations=    11 aa      1.20325         1.22152        -1.35195    
guidesymopt> BEST orientation guidesym value     -20.53089453     for aa    -0.8569341766         1.039710721         2.657223504     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7525494     RMS=    0.6653848325E-02
guidesymcheck> mean and sd:         0.5161455926        0.3390959186 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4981328421        0.3370264851 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30480 E=    -120.078887612957     steps=  118 RMS= 0.63517E-02 Markov E=    -120.752549370706     t=     1849.9
guidesymopt> initial guidesym value for identity orientation=    -19.95765796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54895205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96397873     iterations=    12 aa     -1.29610         2.75298       -0.113466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32651750     iterations=    12 aa     -1.39575        0.228383       -0.205503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49992187     iterations=    14 aa    -0.816756       -0.430730       -0.549845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07726638     iterations=     8 aa     -1.19462         1.58085        0.689700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20330673     iterations=     7 aa     0.700989         1.87662         1.17406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27998957     iterations=    10 aa     -1.66411        -1.02722        -1.59195    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87880909     iterations=    11 aa     -1.87199        -2.08475         1.47128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27998957     iterations=     6 aa    -0.866265E-01    -1.66370       -0.205488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07726638     iterations=     9 aa     -1.62866       -0.438893        -2.38340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27998957     iterations=    15 aa     -1.51606        0.790179         1.58287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49992187     iterations=    15 aa     -1.26930         2.29699         1.23635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20330673     iterations=     9 aa     -1.27545        0.742227        -1.47119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54805249     iterations=    15 aa     -2.12715        0.122670E-01    -1.09999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04274989     iterations=    10 aa     0.221594       -0.980145E-01    -1.54258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24815022     iterations=     8 aa     0.929287         1.49774         1.30784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01974788     iterations=     6 aa     -1.89092         2.02866       -0.512434    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87880909     iterations=    13 aa     0.405052         2.36662        -1.05007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38713622     iterations=    13 aa      1.21081        -1.92326        0.216284E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49992187     iterations=    14 aa      2.00824         1.02010       -0.337741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54805249     iterations=     9 aa      1.37717       -0.944801        -2.44218    
guidesymopt> BEST orientation guidesym value     -20.87880909     for aa     0.4050520660         2.366619629        -1.050065271     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0788876     RMS=    0.6351720342E-02
guidesymcheck> mean and sd:         0.4149067145        0.2995169600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4226404781        0.3369525941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6414026652        2.7226347638       -2.3964420680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30481 E=    -119.026916219153     steps=   74 RMS= 0.55589E-02 Markov E=    -120.078887612957     t=     1849.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30482 E=    -119.775976438706     steps=   93 RMS= 0.72437E-02 Markov E=    -120.078887612957     t=     1850.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30483 E=    -119.883589612853     steps=  139 RMS= 0.61129E-02 Markov E=    -120.078887612957     t=     1850.1
guidesymopt> initial guidesym value for identity orientation=    -19.79905547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45192612    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07438141     iterations=     9 aa     -2.15345        0.530999        0.552471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81296615     iterations=     6 aa     0.350614        -3.07006       -0.407889    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07438141     iterations=    14 aa     -2.31836       -0.487466         1.01499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98405662     iterations=     7 aa     0.397449        -3.00565        0.287365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33062967     iterations=    11 aa    -0.981646         2.75872        -1.68754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45192612     iterations=    14 aa     0.122090       -0.986765         1.86122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22592701     iterations=    13 aa    -0.801718         1.58141        -1.67162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30982783     iterations=    13 aa     -1.13703        0.106028         1.32001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48992609     iterations=    13 aa     0.515090         1.08140        0.543108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91958151     iterations=     9 aa     0.122200         1.64576         2.47509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48992609     iterations=    14 aa     0.442565E-01     1.27646         1.25479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17799417     iterations=    12 aa    -0.649616        0.639239       -0.481249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23973107     iterations=     8 aa     0.180749        -1.71491       -0.150847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48992609     iterations=    10 aa     -2.08379       -0.164855       -0.943030    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07438141     iterations=    16 aa     0.239320E-01    -1.08742        -1.49453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99679334     iterations=     6 aa     0.127945       -0.111942         1.07331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33062967     iterations=     9 aa     -1.85761         1.66788        -1.42888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33062967     iterations=     8 aa      1.15047       -0.203333        -1.34650    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30982783     iterations=    10 aa    -0.416077        0.985165       -0.623766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45192612     iterations=    11 aa      1.19694        -2.86961        -1.33522    
guidesymopt> BEST orientation guidesym value     -21.07438141     for aa     -2.153450169        0.5309987945        0.5524710759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8835896     RMS=    0.6112919907E-02
guidesymcheck> mean and sd:         0.3844372915        0.3460610917 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.4487057440        1.4487057440       -3.8774139101
       9        1.6047808802        1.6047808802       -3.3797308773
guidesymcheck> suggest replacing atom        9 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30484 E=     -119.5939871968 steps=   55 RMS= 0.71348E-02                               t=     1850.1
guidesymcheck> suggest replacing atom       41 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30485 E=     -120.8519244153 steps=  120 RMS= 0.66032E-02                               t=     1850.2
guidesymcheck> mean and sd:         0.3836613752        0.3427825939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4195734433        1.5969538676       -3.3545308340
guidesymcheck> new minimum improves the energy from     -119.8835896     to     -120.8519244    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30486 E=    -121.037734378660     steps=   79 RMS= 0.62496E-02 Markov E=    -120.851924415286     t=     1850.2
guidesymopt> initial guidesym value for identity orientation=    -19.66326190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86698774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.91444657     iterations=     8 aa     -1.49953         1.44449         1.34435    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14894808     iterations=    19 aa     -1.78288        -1.90645        -1.62379    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38828281     iterations=    10 aa    -0.602250        -2.13734        0.652693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74324474     iterations=    15 aa      2.35049         1.13663        0.498750    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53029963     iterations=    11 aa     0.176421         2.40617       -0.973746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92795233     iterations=     8 aa     0.132197         1.19653        -2.23258    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53029963     iterations=    16 aa      1.00537        0.763207         2.45870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91579141     iterations=     9 aa    -0.905098        -1.14859        -2.15389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38828281     iterations=    16 aa     0.501425        0.879978        0.599872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75918189     iterations=     9 aa     0.461386        -1.35229        -2.12469    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53029963     iterations=    20 aa      1.54835         2.24377        -1.36066    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53029963     iterations=    11 aa     -2.34583       -0.642112         1.01174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38828281     iterations=    24 aa     0.451068        0.914385        0.708658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94925831     iterations=     8 aa      2.46159         1.04711         1.40751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83656001     iterations=     8 aa     -2.01023        0.780466        -1.87383    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.53029963     iterations=    11 aa      1.01799        0.475471E-01     1.39358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72375187     iterations=     9 aa    -0.672215E-01    -1.65589       -0.841622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69507136     iterations=     9 aa     -2.12162        -1.55425        0.366779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38828281     iterations=    12 aa     -1.02513        -1.91744        0.410728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70313710     iterations=     9 aa    -0.904505       -0.728838        0.930204    
guidesymopt> BEST orientation guidesym value     -20.53029963     for aa     -2.345827206       -0.6421115174         1.011741597     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0377344     RMS=    0.6249606255E-02
guidesymcheck> mean and sd:         0.4208048001        0.3423000736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6927641267        1.6927641267       -3.8722754111
guidesymcheck> mean and sd:         0.4371208798        0.3664343558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5825156053        1.8916431750       -3.3191983024
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30487 E=    -120.099141809497     steps=   97 RMS= 0.62304E-02 Markov E=    -121.037734378660     t=     1850.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30488 E=    -119.676379955263     steps=  167 RMS= 0.65195E-02 Markov E=    -121.037734378660     t=     1850.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30489 E=    -120.783162099387     steps=   90 RMS= 0.64118E-02 Markov E=    -121.037734378660     t=     1850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30490 E=    -120.825334657182     steps=   94 RMS= 0.76410E-02 Markov E=    -121.037734378660     t=     1850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30491 E=    -121.038026369854     steps=   72 RMS= 0.51740E-02 Markov E=    -121.037734378660     t=     1850.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30492 E=    -120.897186233324     steps=   90 RMS= 0.65696E-02 Markov E=    -121.038026369854     t=     1850.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30493 E=    -121.037208298487     steps=   75 RMS= 0.78613E-02 Markov E=    -121.038026369854     t=     1850.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30494 E=    -120.140213002942     steps=  103 RMS= 0.67201E-02 Markov E=    -121.037208298487     t=     1850.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30495 E=    -121.021830807435     steps=  142 RMS= 0.77645E-02 Markov E=    -121.037208298487     t=     1850.8
guidesymopt> initial guidesym value for identity orientation=    -19.73102057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32984080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02784469     iterations=     7 aa    -0.304249E-01   -0.191412         2.40339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78570653     iterations=     8 aa     -1.22936        0.603340        0.365459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84756121     iterations=     8 aa     -1.53875        0.898129        -1.03572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14622473     iterations=    20 aa      1.33549        -1.00685         1.14765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55476393     iterations=    16 aa     0.246239E-01   -0.648192        0.267614    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97753095     iterations=    12 aa     -1.55892        0.136097        -1.82313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99846582     iterations=    11 aa     0.514609        -1.58356         2.03027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31981565     iterations=    17 aa     0.399734        0.930057        0.538560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97753095     iterations=     9 aa     0.558757         1.76435        0.353188    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31981565     iterations=    15 aa      1.13056       -0.164618E-01    -1.60411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97753095     iterations=    10 aa      1.67159        0.899830       -0.718609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06540357     iterations=    12 aa      1.20826         1.92577        -1.33644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78440985     iterations=    10 aa      1.79654        0.314321        -2.07174    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.32984080     iterations=    22 aa     0.355229       -0.855829       -0.788457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06540357     iterations=    14 aa    -0.344183        -1.24254        -1.41631    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.32984080     iterations=     8 aa     -2.39086       -0.190513        0.857949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99846582     iterations=    11 aa     -1.41189        0.502231E-01    -1.14244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31981565     iterations=    13 aa     0.705480        -2.27313         1.09343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56741315     iterations=    10 aa     0.186561E-01    0.263863         1.63432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31981565     iterations=     9 aa     0.697182        0.716275       -0.130940    
guidesymopt> BEST orientation guidesym value     -20.32984080     for aa     -2.390864319       -0.1905127415        0.8579491428     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0218308     RMS=    0.7764450237E-02
guidesymcheck> mean and sd:         0.4878431049        0.4064353676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.0875712174        2.0875712174       -3.8335663933
guidesymcheck> mean and sd:         0.4445307581        0.3455820918 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5182408853        2.8690121618       -3.5152571781
      14        1.6475153792        1.9111201718       -3.1338153171
guidesymcheck> suggest replacing atom       14 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30496 E=     -120.2864802956 steps=   69 RMS= 0.65886E-02                               t=     1850.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30497 E=     -121.0237906903 steps=   85 RMS= 0.55390E-02                               t=     1850.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30498 E=    -119.257397167476     steps=  107 RMS= 0.67313E-02 Markov E=    -121.021830807435     t=     1851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30499 E=    -120.190036683277     steps=  119 RMS= 0.66928E-02 Markov E=    -121.021830807435     t=     1851.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30500 E=    -120.379300549198     steps=  111 RMS= 0.72852E-02 Markov E=    -121.021830807435     t=     1851.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30501 E=    -121.097889118727     steps=   92 RMS= 0.61102E-02 Markov E=    -121.021830807435     t=     1851.2
guidesymopt> initial guidesym value for identity orientation=    -20.07057069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15148679    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52090046     iterations=     9 aa      1.27732        -2.21125         1.27261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51163322     iterations=    14 aa      1.58147       -0.597384       -0.255496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23954436     iterations=    14 aa      2.06802        0.371009       -0.584538    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52090046     iterations=     8 aa      1.11389       -0.820391        -2.62708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23006444     iterations=    14 aa    -0.690816       -0.527000       -0.676137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99047584     iterations=    16 aa     0.781498         2.64092        0.184449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15148679     iterations=    19 aa    -0.898978E-01   -0.214299E-02   -0.520974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88421451     iterations=     8 aa     0.400592        -2.79280       -0.982447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32482184     iterations=    19 aa     -2.21220        -1.96595        -1.59466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78467253     iterations=    11 aa    -0.373035        0.114955         2.04373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89509995     iterations=     8 aa     -1.58127        -1.08888         1.94440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99047584     iterations=     9 aa      2.84776        0.168805       -0.453970    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52090046     iterations=     7 aa     0.907660        0.402084       -0.775050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15148679     iterations=     6 aa    -0.378532E-01   -0.951383E-01     1.81391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80527370     iterations=     9 aa     -2.67214        -1.28290       -0.615477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15152708     iterations=    13 aa     0.519621        0.690852       -0.562756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15148679     iterations=     6 aa    -0.882326E-01   -0.130386E-01   -0.275379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11913629     iterations=     6 aa      2.20678       -0.627116        -1.60409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11913629     iterations=    21 aa     0.752407        -1.31053         1.83553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30979001     iterations=     9 aa      1.08774        0.423773         1.97269    
guidesymopt> BEST orientation guidesym value     -20.52090046     for aa      1.113887649       -0.8203909633        -2.627079632     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0978891     RMS=    0.6110234061E-02
guidesymcheck> mean and sd:         0.4769912566        0.3256374240 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4834638840        0.3877495745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.4655397463        3.0865442599       -3.8491954570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30502 E=    -121.072791378352     steps=   70 RMS= 0.72852E-02 Markov E=    -121.097889118727     t=     1851.3
guidesymopt> initial guidesym value for identity orientation=    -20.07443319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13842077    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29849856     iterations=    11 aa      1.87150         1.21134       -0.357868    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13842077     iterations=    13 aa     -2.89892        -1.42438        0.789846E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36707035     iterations=    17 aa     -1.00897       -0.165826         1.37481    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90955446     iterations=    12 aa      2.22203         1.23301        0.473166    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51690629     iterations=    10 aa      1.48655       -0.798033       -0.445732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32196706     iterations=    14 aa     -1.62314        -2.33710         1.52313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13842077     iterations=    12 aa      2.27136        -2.12754       -0.131403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30037135     iterations=    15 aa     -1.91602        0.463437         1.65344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29849856     iterations=    15 aa    -0.319126E-01   -0.998180         1.18206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30037135     iterations=     8 aa     -1.29988         1.16896        0.973399    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62472291     iterations=    13 aa    -0.125031         1.05576         1.56721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51690629     iterations=     8 aa     -1.48431       -0.170176        0.504490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29849856     iterations=    10 aa     0.699417        -1.00530         2.32254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56310503     iterations=    18 aa     -1.14976        -2.36097        -1.07198    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62472291     iterations=    15 aa      1.05387       -0.988080        -2.82210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23937003     iterations=    11 aa     -1.14429         1.36037        -2.24435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09909803     iterations=     9 aa     0.632409         2.60605       -0.653135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09909803     iterations=     7 aa     -2.71931       -0.329886        0.744027    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62472291     iterations=    10 aa     -1.23418        0.897718         2.96429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28972996     iterations=    34 aa     0.854427         1.90999        0.610796    
guidesymopt> BEST orientation guidesym value     -20.62472291     for aa    -0.1250308207         1.055756617         1.567212640     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0727914     RMS=    0.7285248550E-02
guidesymcheck> mean and sd:         0.4682182299        0.3328563337 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4761087907        0.4086663098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.5460445013        2.9993317283       -3.8569560946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30503 E=    -119.986915632898     steps=  114 RMS= 0.77766E-02 Markov E=    -121.072791378352     t=     1851.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30504 E=    -120.713630495583     steps=   84 RMS= 0.66205E-02 Markov E=    -121.072791378352     t=     1851.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30505 E=    -121.096417309872     steps=   83 RMS= 0.55893E-02 Markov E=    -121.072791378352     t=     1851.5
guidesymopt> initial guidesym value for identity orientation=    -20.22254919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32390590    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74971464     iterations=    11 aa    -0.321541E-01    -2.29625        0.753044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74971464     iterations=    14 aa     0.805720        0.532299       -0.525820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20717112     iterations=     7 aa      1.98075        0.183990         2.20369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55994508     iterations=    10 aa      2.45231       -0.796571E-01    0.652438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89442078     iterations=    11 aa     0.167443E-01     2.55816        0.981645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99187539     iterations=    10 aa     -1.31744         1.72404        -1.37843    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74971464     iterations=    13 aa      1.12820       -0.750384        -2.60620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32390590     iterations=     8 aa    -0.795974E-01    0.177629E-01   -0.537309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99187539     iterations=    11 aa     -1.34961        -1.47048        0.905039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20717112     iterations=    13 aa    -0.408099        -1.45465       -0.781588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18061586     iterations=     7 aa    -0.455888       -0.943315        -1.92438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75409546     iterations=    16 aa      1.80426        -1.29774         2.02772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16379795     iterations=     9 aa     -1.42399        0.410359        -1.33685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15371397     iterations=    15 aa      2.10973        0.818788       -0.597408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37318543     iterations=    13 aa     0.683211         1.22025        -2.22344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20717112     iterations=    12 aa      1.06481         1.49937        -1.21268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20717112     iterations=    18 aa      1.90900        0.932368        -1.84776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32390590     iterations=    10 aa    -0.795958E-01   -0.137648E-01    0.243869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32390590     iterations=    11 aa    -0.794500E-01   -0.148380E-01    0.270637    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74971464     iterations=    24 aa     -1.03372        -1.94006        0.239266    
guidesymopt> BEST orientation guidesym value     -20.74971464     for aa    -0.3215410295E-01    -2.296250732        0.7530444445     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0964173     RMS=    0.5589267896E-02
guidesymcheck> mean and sd:         0.4485478665        0.3928473233 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.6359836548        2.6359836548       -3.8417307126
guidesymcheck> mean and sd:         0.4478955162        0.3171506275 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30506 E=    -120.674440385578     steps=   73 RMS= 0.57946E-02 Markov E=    -121.096417309872     t=     1851.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30507 E=    -120.141672535583     steps=   92 RMS= 0.74828E-02 Markov E=    -121.096417309872     t=     1851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30508 E=    -120.680274249703     steps=   56 RMS= 0.66775E-02 Markov E=    -121.096417309872     t=     1851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30509 E=    -120.871253272099     steps=  103 RMS= 0.64905E-02 Markov E=    -121.096417309872     t=     1851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30510 E=    -119.807164331362     steps=   93 RMS= 0.67627E-02 Markov E=    -121.096417309872     t=     1851.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30511 E=    -120.899507838705     steps=   75 RMS= 0.74478E-02 Markov E=    -121.096417309872     t=     1851.8
guidesymopt> initial guidesym value for identity orientation=    -20.04382133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11152169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09871690     iterations=     7 aa     -1.54342         1.06842        -2.50302    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14534856     iterations=    14 aa     -1.09718         2.02499       -0.347877    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66572497     iterations=    15 aa      1.55401        -2.13080         1.32618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88807848     iterations=    20 aa     -2.37144        0.571805         1.26241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05862724     iterations=     7 aa      1.37766        -2.93998        0.725516E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87541321     iterations=    11 aa     0.333479        0.932311         2.59011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29314605     iterations=    12 aa     -1.12598       -0.154053       -0.866728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23301399     iterations=    13 aa      1.80111        -2.08317        -1.45742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29314605     iterations=    23 aa      1.62234        -2.09133        -1.61470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47227840     iterations=     9 aa    -0.433784        0.659951       -0.466173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37597328     iterations=    12 aa     -1.04628        0.340881        0.896578    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07817370     iterations=    11 aa     -1.19060         2.05974       -0.555517    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66572497     iterations=    18 aa      3.13790       -0.817530         1.48055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16551359     iterations=    11 aa     0.801006E-01    -1.15405        -1.46435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23301399     iterations=    15 aa     0.920940E-01     2.33232        0.925211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15779493     iterations=     9 aa    -0.191119         2.31010       -0.510743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11152169     iterations=    10 aa     -1.52326         2.77459        0.133294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66572497     iterations=    11 aa     -1.60983        -1.49053       -0.103384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34961598     iterations=    11 aa     -1.38000       -0.812730         1.17578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16551359     iterations=    10 aa     0.307199E-01    -1.16979        -1.54008    
guidesymopt> BEST orientation guidesym value     -20.66572497     for aa     -1.609828027        -1.490530286       -0.1033840458     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8995078     RMS=    0.7447765774E-02
guidesymcheck> mean and sd:         0.4481225190        0.3879806123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.7196039008        2.7196039008       -3.8264958508
guidesymcheck> mean and sd:         0.4502436079        0.3197036894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6404397395        1.7777209169       -2.9608737747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30512 E=    -120.431139357398     steps=   69 RMS= 0.74995E-02 Markov E=    -120.899507838705     t=     1851.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30513 E=    -120.576958668630     steps=  112 RMS= 0.75273E-02 Markov E=    -120.899507838705     t=     1851.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30514 E=    -119.766677700051     steps=   92 RMS= 0.61968E-02 Markov E=    -120.899507838705     t=     1852.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30515 E=    -119.581577568119     steps=  100 RMS= 0.75404E-02 Markov E=    -120.899507838705     t=     1852.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30516 E=    -118.562606794581     steps=  112 RMS= 0.53087E-02 Markov E=    -120.899507838705     t=     1852.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30517 E=    -120.499085004390     steps=  124 RMS= 0.57609E-02 Markov E=    -120.899507838705     t=     1852.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30518 E=    -119.713535436274     steps=   94 RMS= 0.57563E-02 Markov E=    -120.899507838705     t=     1852.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30519 E=    -119.564994894064     steps=  145 RMS= 0.68024E-02 Markov E=    -120.899507838705     t=     1852.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30520 E=    -119.243738126169     steps=  108 RMS= 0.57608E-02 Markov E=    -120.899507838705     t=     1852.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30521 E=    -120.524701955549     steps=  133 RMS= 0.57210E-02 Markov E=    -120.899507838705     t=     1852.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30522 E=    -120.025929830148     steps=   73 RMS= 0.69474E-02 Markov E=    -120.899507838705     t=     1852.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30523 E=    -120.899914814837     steps=   68 RMS= 0.68842E-02 Markov E=    -120.899507838705     t=     1852.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30524 E=    -120.479054022624     steps=   89 RMS= 0.75618E-02 Markov E=    -120.899914814837     t=     1852.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30525 E=    -119.961934685383     steps=   68 RMS= 0.56298E-02 Markov E=    -120.899914814837     t=     1852.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30526 E=    -120.588715652865     steps=   89 RMS= 0.72777E-02 Markov E=    -120.899914814837     t=     1852.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30527 E=    -121.195655351244     steps=   84 RMS= 0.68276E-02 Markov E=    -120.899914814837     t=     1852.8
guidesymopt> initial guidesym value for identity orientation=    -20.20533002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29959509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62807809     iterations=    10 aa     0.327177E-01    -2.51608       -0.785073    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80720918     iterations=    11 aa    -0.333791         1.07517         1.78109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31619575     iterations=    24 aa     -1.09347         1.87805       -0.337867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11523362     iterations=     7 aa      1.20733        0.345043        0.238548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29959509     iterations=    11 aa     -3.24029       -0.127395        0.259780E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34052205     iterations=    20 aa     -1.15632        0.808159        -2.20383    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80720918     iterations=    14 aa      1.13067       -0.136589        -1.84347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31619575     iterations=    13 aa     0.866647       -0.491644        0.430165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34052205     iterations=    19 aa      1.20919         1.67539        0.364665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06890268     iterations=    12 aa     0.439339       -0.384821         2.58699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39266621     iterations=     8 aa    -0.134444         1.88865        -1.98352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09421075     iterations=    12 aa      1.37339        0.759298        -1.33864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29384975     iterations=    16 aa     0.437436E-02     2.30052        0.703865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25344259     iterations=     8 aa     -1.03177       -0.793980        -2.75629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11523362     iterations=     8 aa     -1.52622        -1.22388        0.721653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96979547     iterations=     9 aa     -2.60387       -0.289905         1.60508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39266621     iterations=    11 aa      1.55221        0.843946         1.04606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30220549     iterations=     7 aa     -1.39698         1.09326         1.01950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43936893     iterations=    12 aa    -0.911154E-01    -2.23923       -0.945432    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80720918     iterations=    20 aa    -0.574579E-01     1.04978         1.34011    
guidesymopt> BEST orientation guidesym value     -20.80720918     for aa      1.130670643       -0.1365887084        -1.843469358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1956554     RMS=    0.6827594650E-02
guidesymcheck> mean and sd:         0.4577915495        0.3343952364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5676704882        1.5676704882       -2.8288549128
guidesymcheck> mean and sd:         0.4513996780        0.3766783375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3404734164        3.1400151418       -3.8391655553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30528 E=    -120.855259901292     steps=  145 RMS= 0.62155E-02 Markov E=    -121.195655351244     t=     1852.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30529 E=    -120.034956293079     steps=   96 RMS= 0.72414E-02 Markov E=    -121.195655351244     t=     1852.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30530 E=    -121.191914017126     steps=   66 RMS= 0.71680E-02 Markov E=    -121.195655351244     t=     1853.0
guidesymopt> initial guidesym value for identity orientation=    -20.19335481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28721720    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55404211     iterations=    10 aa     -1.24125        0.977880E-02     1.35733    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55404211     iterations=    10 aa      1.16408        -1.64552       -0.226874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87677488     iterations=     8 aa    -0.726724        -1.19537        -1.94009    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81680286     iterations=    12 aa    -0.968786        0.976677         2.54118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55404211     iterations=    22 aa      2.18280        0.767865         1.32217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28721720     iterations=    25 aa    -0.267774E-01    0.139586        -2.81821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36329306     iterations=    18 aa    -0.109384         2.27814         1.12773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81738866     iterations=     9 aa     -1.63191         1.45236       -0.563640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20627611     iterations=    24 aa     -3.05393       -0.528820        0.756615E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75172420     iterations=    14 aa     0.601228       -0.491409         1.40426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36329306     iterations=    11 aa     0.395058         2.14864        0.880918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28721720     iterations=    15 aa      1.72694         2.55143        0.124446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08061516     iterations=    10 aa    -0.748573        -1.07536       -0.542340E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15708869     iterations=    12 aa      1.10664        0.978397E-01   -0.890201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55404211     iterations=     9 aa     0.481565        -2.02522       -0.703603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15603068     iterations=     8 aa     -1.29333         1.73149        -1.37671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28721720     iterations=    16 aa     -3.07959       -0.996482       -0.450791E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46167661     iterations=    14 aa      2.08453        -1.10234        0.187601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15603068     iterations=    10 aa      1.26107       -0.173611       -0.469519    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81680286     iterations=    18 aa     0.206465        -2.27412        0.822269    
guidesymopt> BEST orientation guidesym value     -20.81680286     for aa    -0.9687864906        0.9766773716         2.541184714     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1919140     RMS=    0.7167996576E-02
guidesymcheck> mean and sd:         0.4657776626        0.3496789503 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4711022121        0.4044927949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3773796524        3.4375474408       -3.8339720166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30531 E=    -120.886382544535     steps=   69 RMS= 0.64584E-02 Markov E=    -121.191914017126     t=     1853.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30532 E=    -120.300711683030     steps=   65 RMS= 0.76561E-02 Markov E=    -121.191914017126     t=     1853.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30533 E=    -120.307584722752     steps=  119 RMS= 0.71916E-02 Markov E=    -121.191914017126     t=     1853.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30534 E=    -119.572007464457     steps=   68 RMS= 0.67996E-02 Markov E=    -121.191914017126     t=     1853.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30535 E=    -121.194459413324     steps=   77 RMS= 0.59888E-02 Markov E=    -121.191914017126     t=     1853.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30536 E=    -121.009720588620     steps=   65 RMS= 0.73701E-02 Markov E=    -121.194459413324     t=     1853.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.22262908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37538271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12290298     iterations=    10 aa      2.24328        0.206479        -1.60719    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70772570     iterations=    18 aa    -0.616736        0.505574        0.590947E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49969910     iterations=    10 aa     -1.04637       -0.313333       -0.624688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37538271     iterations=    18 aa      1.48402         2.69086        0.130322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16397503     iterations=    11 aa     0.839826         1.32546         1.57117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49969910     iterations=    17 aa      2.16622       -0.772895        -1.13527    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74753954     iterations=    13 aa     0.445939        0.879859        0.379578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70772570     iterations=    22 aa      1.80594         2.31409         1.23459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49969910     iterations=    13 aa      1.54828         1.37565        0.109073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28328373     iterations=     8 aa     -2.61187        -1.08933        0.832503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70772570     iterations=    25 aa      1.51542        -1.79501       -0.149601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49969910     iterations=    25 aa     0.516698         2.12023        0.829460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48718519     iterations=     8 aa      1.63151       -0.389141       -0.555613E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37538271     iterations=     9 aa    -0.532571E-01    0.139720        -2.72370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37538271     iterations=    11 aa    -0.843327E-02   -0.148790         2.71094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39022845     iterations=    16 aa     -1.47511         1.61885       -0.574999E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39022845     iterations=    26 aa     -2.34925       -0.775981         1.13675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16397503     iterations=     7 aa     -1.54234       -0.992621        0.751883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11636370     iterations=    15 aa    -0.738958E-01     2.76627        0.289929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41947685     iterations=     9 aa     0.164909         2.31149        -1.11353    
guidesymopt> BEST orientation guidesym value     -20.74753954     for aa     0.4459390534        0.8798585647        0.3795778428     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0097206     RMS=    0.7370087671E-02
guidesymcheck> mean and sd:         0.4623135932        0.3072532360 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5276402628        1.5276402628       -2.9861455027
guidesymcheck> mean and sd:         0.4672635161        0.3445942480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.0744968817        2.9362257154       -3.8280379258
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30537 E=    -121.012572064203     steps=   60 RMS= 0.70532E-02 Markov E=    -121.009720588620     t=     1853.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30538 E=    -121.467217916002     steps=   64 RMS= 0.75561E-02 Markov E=    -121.012572064203     t=     1853.4
guidesymopt> initial guidesym value for identity orientation=    -20.04130194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50101896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44617665     iterations=    11 aa     0.990506        0.193125E-01     1.47445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36247585     iterations=    10 aa     0.744363         2.19125        0.355226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38628557     iterations=    17 aa    -0.290686        -2.16346        -1.07704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38628557     iterations=    18 aa    -0.203577         1.18335        -1.01052    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50101896     iterations=    25 aa     -1.72574        -1.35278       -0.164871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44617665     iterations=    11 aa     -1.47128         1.69963       -0.873214E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43991538     iterations=     8 aa    -0.848469        -1.34496        -1.21513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36676428     iterations=     8 aa     -1.00047         1.03016        -2.46373    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50101896     iterations=    17 aa     -2.37685        0.579135        -1.09613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36426561     iterations=     8 aa      1.35179         1.32617         1.43043    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50101896     iterations=    11 aa     -2.36771        0.226193       -0.967124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08903422     iterations=     9 aa     0.488015         1.95796         1.11294    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50101896     iterations=    15 aa    -0.412193         1.09314         2.03612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44617665     iterations=    12 aa      1.32193         2.29823        -1.23173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43991538     iterations=    14 aa      1.23410         1.40948        -1.33561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43991538     iterations=    10 aa     0.449732         1.66386       -0.687658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44617665     iterations=    14 aa      2.41951         1.73147        -1.40674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38628557     iterations=    22 aa    -0.255978         1.16361       -0.929652    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81675841     iterations=    12 aa      1.40503        0.720605        0.448069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84442240     iterations=    12 aa      1.21016        0.720399        0.797049    
guidesymopt> BEST orientation guidesym value     -20.50101896     for aa     -2.376845734        0.5791352268        -1.096133007     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4672179     RMS=    0.7556124608E-02
guidesymcheck> mean and sd:         0.5274275683        0.4287444083 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        2.0477838054        2.0477838054       -3.4937925385
      41        2.5478256942        2.5478256942       -3.8292503814
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30539 E=     -119.5307761333 steps=   47 RMS= 0.42746E-02                               t=     1853.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30540 E=     -120.7123900584 steps=   64 RMS= 0.60357E-02                               t=     1853.5
guidesymcheck> mean and sd:         0.4785764632        0.3016887758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3993024922        2.3586157400       -3.8266113036
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30541 E=    -120.665064366616     steps=   58 RMS= 0.63074E-02 Markov E=    -121.467217916002     t=     1853.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30542 E=    -121.346073078616     steps=   97 RMS= 0.78262E-02 Markov E=    -121.467217916002     t=     1853.6
guidesymopt> initial guidesym value for identity orientation=    -20.12273761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24809732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58140198     iterations=    12 aa     0.410607        -2.35544        0.982091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24809732     iterations=     8 aa      2.33392        -1.98290       -0.887924E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58140198     iterations=    23 aa    -0.746182         1.05566         2.46383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32179776     iterations=    13 aa      2.24382       -0.821065        -1.12439    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58140198     iterations=    13 aa      1.08500       -0.129826        -1.71260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32179776     iterations=    17 aa     0.590209         2.14761        0.714065    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32179776     iterations=    10 aa     -1.06659        0.803991        -2.35972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40947582     iterations=    12 aa     0.151821        -1.00551        -1.21260    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58140198     iterations=    14 aa    -0.463358        -2.21193        0.603950    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58140198     iterations=    17 aa     0.143706E-01     1.03549         1.35762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40947582     iterations=    13 aa     0.110938        -1.02015        -1.28811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40947582     iterations=    11 aa     0.853998         2.35825        -1.17988    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58140198     iterations=    10 aa    -0.182368         1.07239         1.68594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93685431     iterations=     8 aa     0.207541         1.63301        -2.22906    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32179776     iterations=    22 aa     0.909422        -1.18313         2.71738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37591525     iterations=    12 aa     0.881056        -2.22624       -0.451030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24809732     iterations=    13 aa    -0.498080E-01   -0.116371         2.45844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25635401     iterations=    10 aa      1.68089       -0.158034        0.187104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37229126     iterations=    13 aa      1.23292        -1.55105       -0.157040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01525818     iterations=     9 aa      1.57734        -1.35871        0.793205    
guidesymopt> BEST orientation guidesym value     -20.58140198     for aa    -0.4633582782        -2.211926354        0.6039495990     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3460731     RMS=    0.7826192411E-02
guidesymcheck> mean and sd:         0.4868250198        0.4075310214 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.8361388923        1.8361388923       -3.4435463819
      41        2.5671890054        2.5671890054       -3.8599395362
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30543 E=     -120.2115015627 steps=   70 RMS= 0.68645E-02                               t=     1853.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30544 E=     -120.9889075029 steps=  107 RMS= 0.65689E-02                               t=     1853.7
guidesymcheck> mean and sd:         0.4652685797        0.3042719349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30545 E=    -120.945561113751     steps=   86 RMS= 0.57322E-02 Markov E=    -121.346073078616     t=     1853.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30546 E=    -121.460277211378     steps=   62 RMS= 0.62254E-02 Markov E=    -121.346073078616     t=     1853.8
guidesymopt> initial guidesym value for identity orientation=    -20.04690401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52532681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08861344     iterations=    14 aa      1.78153         2.30047       -0.896657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52532681     iterations=    15 aa     0.778335        0.555677       -0.349579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52532681     iterations=    11 aa     -2.31442       -0.143470       -0.811628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42686976     iterations=    14 aa     -1.28088        -1.09384         2.55834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11547238     iterations=    15 aa      1.54617        -1.26908        0.848194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22468445     iterations=    11 aa      2.74463        -1.30276       -0.187991E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52532681     iterations=     8 aa     0.630609        0.712105        0.677075E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52532681     iterations=     8 aa     0.825189E-01    -2.33531        0.860398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42686976     iterations=    10 aa      2.09622       -0.183631        0.922467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81414997     iterations=    14 aa     0.760944        0.231782        -2.88815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08861344     iterations=    18 aa     -2.49259        0.711369        0.419122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95764801     iterations=     9 aa    -0.187183       -0.412718        0.645345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42686976     iterations=    16 aa     0.608373         1.31544        -2.04341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31007337     iterations=     8 aa    -0.169749E-01     2.36501        0.999370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22468445     iterations=    21 aa     0.510771E-01    0.154757        -3.12660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33006617     iterations=    26 aa      2.18786       -0.796176       -0.936307    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.52532681     iterations=    15 aa    -0.372750         1.09048         1.98525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38253592     iterations=    13 aa    -0.910819       -0.357562         2.11356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31007337     iterations=    12 aa     -1.06223        0.107397        -1.38222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33206016     iterations=    14 aa     0.395054       -0.943283         1.83869    
guidesymopt> BEST orientation guidesym value     -20.52532681     for aa     -2.314417303       -0.1434704838       -0.8116282889     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4602772     RMS=    0.6225370554E-02
guidesymcheck> mean and sd:         0.5106255628        0.4375924879 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        2.0913539380        2.0913539380       -3.4859512449
      41        2.6465881519        2.6465881519       -3.8447245750
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30547 E=     -120.2109206230 steps=   72 RMS= 0.58870E-02                               t=     1853.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30548 E=     -120.9849616696 steps=   99 RMS= 0.74874E-02                               t=     1854.0
guidesymcheck> mean and sd:         0.4646768990        0.3012093062 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30549 E=    -119.205728175484     steps=  100 RMS= 0.77172E-02 Markov E=    -121.460277211378     t=     1854.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30550 E=    -121.459708007888     steps=   47 RMS= 0.74014E-02 Markov E=    -121.460277211378     t=     1854.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30551 E=    -121.284217096034     steps=   77 RMS= 0.69150E-02 Markov E=    -121.459708007888     t=     1854.1
guidesymopt> initial guidesym value for identity orientation=    -19.94934097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00292695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16024309     iterations=     9 aa      1.24865        -2.79045        -1.40005    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33133539     iterations=    21 aa    -0.203165        -2.40310       -0.860637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31369280     iterations=    17 aa    -0.481907         1.37454         2.20638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03578715     iterations=    13 aa     0.625383         1.63286         1.20152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15136332     iterations=    12 aa     -1.17528         2.83515        0.244608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31369280     iterations=    12 aa    -0.947418E-01     1.31693         1.77023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85831902     iterations=     9 aa    -0.239460E-01     1.60741       -0.961448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85831902     iterations=     9 aa     0.362345         1.64588        -1.31256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31369280     iterations=    10 aa    -0.628877        -2.01389        0.790650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88129512     iterations=     8 aa    -0.201198        -2.70784        0.829417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15136332     iterations=     6 aa     0.148605       -0.199120         2.87554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90408564     iterations=    11 aa     0.323074        -1.69617         1.00452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88912510     iterations=     5 aa     0.468414         1.21548        -2.75859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03578715     iterations=    15 aa    -0.998966        -1.23042        0.751033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26253764     iterations=    15 aa     -1.06923        0.291012        -2.32440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90408564     iterations=     9 aa     -1.49543       -0.821722       -0.901826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16024309     iterations=    22 aa    -0.838461         1.06723        -2.86342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00155193     iterations=    15 aa     -1.25549         1.16611         1.39875    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.33133539     iterations=    12 aa      2.41980        0.764562         1.08949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03578715     iterations=     9 aa    -0.168751         1.97793         1.81488    
guidesymopt> BEST orientation guidesym value     -20.33133539     for aa    -0.2031652471        -2.403099812       -0.8606369830     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2842171     RMS=    0.6914986992E-02
guidesymcheck> mean and sd:         0.5020311393        0.3726877836 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.0951129488        2.0951129488       -3.6869642298
guidesymcheck> mean and sd:         0.5071223890        0.3571697280 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30552 E=    -121.422121689610     steps=   89 RMS= 0.62040E-02 Markov E=    -121.284217096034     t=     1854.2
guidesymopt> initial guidesym value for identity orientation=    -20.04714360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43335251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87112613     iterations=     9 aa     -1.65774         1.48391        -1.01936    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33123582     iterations=    10 aa      1.65790        0.792579        0.979825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40732550     iterations=    14 aa     -2.15808        0.440507       -0.963914    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58900995     iterations=    24 aa    -0.927583        0.268050        0.930223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87112613     iterations=    13 aa      1.03965        0.352228        0.361475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97302538     iterations=    13 aa      1.21923       -0.719475       -0.903769    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58900995     iterations=     9 aa    -0.622223        -2.38605        -1.06491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37292216     iterations=     8 aa     0.310010        -1.40641       -0.654615E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25299371     iterations=    12 aa     -2.42889        0.547780         1.83439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37292216     iterations=     9 aa     -1.90767       -0.633922        -2.28765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18804774     iterations=     5 aa     -1.52542       -0.269874       -0.363608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94329167     iterations=    11 aa     -1.07083         2.80974        -1.00836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21376992     iterations=    11 aa      1.15915         1.73542        0.475414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28324610     iterations=    10 aa     -1.46668        0.462930        -2.20980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37292216     iterations=    13 aa    -0.776512        -1.36342        -1.25137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52277602     iterations=    16 aa    -0.193377        -1.00337        -1.73769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52277602     iterations=    11 aa    -0.792390         2.14869       -0.418417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25299371     iterations=     8 aa     0.792487         1.71097       -0.348263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07697028     iterations=    10 aa      2.88190        0.713558        0.141399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33024252     iterations=    12 aa      2.31567        -1.29485         1.64622    
guidesymopt> BEST orientation guidesym value     -20.58900995     for aa    -0.6222229331        -2.386047591        -1.064907004     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4221217     RMS=    0.6204023558E-02
guidesymcheck> mean and sd:         0.5130876624        0.4395590815 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.0206132324        2.0206132324       -3.7146123282
      41        2.3989458933        2.3989458933       -3.7678867881
guidesymcheck> suggest replacing atom       41 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30553 E=     -119.5295591790 steps=   48 RMS= 0.66276E-02                               t=     1854.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30554 E=     -121.4575373373 steps=  179 RMS= 0.64469E-02                               t=     1854.3
guidesymcheck> mean and sd:         0.5044665294        0.3868081202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7077330544        2.0915486199       -3.7121981327
guidesymcheck> new minimum improves the energy from     -121.4221217     to     -121.4575373    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30555 E=    -121.702352359656     steps=  120 RMS= 0.67159E-02 Markov E=    -121.457537337299     t=     1854.4
guidesymopt> initial guidesym value for identity orientation=    -19.89096358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42042808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61715858     iterations=    12 aa    -0.641644        0.712415       -0.306873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20580402     iterations=    15 aa      1.60584        -2.03453        -1.56383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41908898     iterations=     8 aa     0.734068        0.443719       -0.694123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22856685     iterations=    16 aa      2.21279       -0.500265         1.92844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00187959     iterations=     7 aa     -2.07113         1.81502       -0.865504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42042808     iterations=    17 aa      1.00169       -0.262357        0.865802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41908898     iterations=     7 aa     -1.88259        -1.35652       -0.294747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45620055     iterations=    14 aa     0.362532         2.27058        0.450839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02339292     iterations=    10 aa     -2.63790         1.75812        0.207826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02339292     iterations=     8 aa     0.758134E-01   -0.164732         2.56056    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27794666     iterations=    18 aa    -0.367433        -1.44226       -0.845883    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61715858     iterations=    14 aa    -0.720366        -1.48988         3.12190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12393776     iterations=    10 aa     -2.35670        0.430456        -1.49887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96333998     iterations=    10 aa     -1.21567        -2.66157       -0.399827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18629913     iterations=    18 aa      1.13099       -0.514578        -1.79607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41908898     iterations=    27 aa     0.487027        0.683808        0.730289E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88188109     iterations=     9 aa    -0.278461         2.19254         1.85516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86755288     iterations=    13 aa      1.24882       -0.650537        0.335899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00187959     iterations=     8 aa     -1.43470         2.55988        -1.00095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42042808     iterations=    15 aa     -1.14290        -1.08682        -2.87849    
guidesymopt> BEST orientation guidesym value     -20.61715858     for aa    -0.7203658144        -1.489883536         3.121904700     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7023524     RMS=    0.6715852143E-02
guidesymcheck> mean and sd:         0.4721593645        0.4164153039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.5398749289        2.5398749289       -3.5446465640
guidesymcheck> mean and sd:         0.4499628811        0.3634033096 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.0767136309        2.2805440407       -3.5840956966
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30556 E=    -120.566095875427     steps=   91 RMS= 0.60486E-02 Markov E=    -121.702352359656     t=     1854.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30557 E=    -120.554509706792     steps=  183 RMS= 0.68103E-02 Markov E=    -121.702352359656     t=     1854.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30558 E=    -121.689257967773     steps=   58 RMS= 0.63160E-02 Markov E=    -121.702352359656     t=     1854.6
guidesymopt> initial guidesym value for identity orientation=    -19.94064519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57242157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21842763     iterations=    11 aa      1.18579        -1.53126        0.375881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08219968     iterations=    12 aa     -2.58587        -1.71529       -0.473837    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57242157     iterations=    15 aa     -2.04082         1.83092         1.25687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08219968     iterations=    12 aa    -0.132061        0.273694       -0.253284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12545299     iterations=     9 aa     -1.84527        -2.50653        0.679406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00789459     iterations=    12 aa      1.61874        0.875694         1.14566    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76446186     iterations=    18 aa    -0.336542        0.977136        -1.04909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23731313     iterations=    11 aa    -0.885191       -0.673377        -2.76768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46467620     iterations=    13 aa     -2.30115       -0.470688        0.996633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04015979     iterations=    10 aa    -0.340673       -0.283404        0.481087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27612909     iterations=    11 aa    -0.725363         1.58159        -2.84781    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76446186     iterations=    19 aa      2.26022       -0.138125E-01    0.740192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41307764     iterations=     8 aa      2.14022        0.173542        -1.06538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25153843     iterations=    13 aa     -2.21857       -0.292059E-01     2.40950    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76446186     iterations=    18 aa    -0.243325        -2.38649        -1.08321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95405131     iterations=     9 aa     -1.19372        -1.03318        0.945689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43905242     iterations=    18 aa      1.00515       -0.637673        -2.68751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57242157     iterations=    18 aa      1.97909        -2.38167        -1.37323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23414005     iterations=     6 aa     -1.68719         1.48988        -1.23488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41307764     iterations=    12 aa     -1.33222         1.94706         1.47369    
guidesymopt> BEST orientation guidesym value     -20.76446186     for aa    -0.3365420024        0.9771355233        -1.049086559     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6892580     RMS=    0.6315975894E-02
guidesymcheck> mean and sd:         0.4417061434        0.3682419924 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.5711821907        1.5711821907       -3.3214471316
      17        1.9114724514        1.9114724514       -3.5757364708
guidesymcheck> suggest replacing atom       17 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30559 E=     -120.8008581247 steps=   83 RMS= 0.72126E-02                               t=     1854.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30560 E=     -120.3490155999 steps=   76 RMS= 0.68232E-02                               t=     1854.7
guidesymcheck> mean and sd:         0.4345669647        0.3421408843 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5748113691        2.1279568797       -3.7642408340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30561 E=    -120.349863889294     steps=   55 RMS= 0.57320E-02 Markov E=    -121.689257967773     t=     1854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30562 E=    -121.141715533992     steps=  102 RMS= 0.73412E-02 Markov E=    -121.689257967773     t=     1854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30563 E=    -120.164390180770     steps=  105 RMS= 0.39469E-02 Markov E=    -121.689257967773     t=     1854.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30564 E=    -121.374228201728     steps=  108 RMS= 0.77988E-02 Markov E=    -121.689257967773     t=     1855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30565 E=    -121.451207038238     steps=  120 RMS= 0.35231E-02 Markov E=    -121.689257967773     t=     1855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30566 E=    -121.702240557943     steps=   71 RMS= 0.76427E-02 Markov E=    -121.689257967773     t=     1855.1
guidesymopt> initial guidesym value for identity orientation=    -19.91209623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36141214    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51706607     iterations=    10 aa    -0.286630       -0.845106        0.467226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26859708     iterations=     9 aa      1.02148         1.54919       -0.509358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34823874     iterations=     7 aa     -1.03893         1.40706        0.562287    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68325695     iterations=    13 aa      2.35598        0.640273        0.965673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51706607     iterations=    14 aa      2.37790        -1.55567        -1.34402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48565674     iterations=    13 aa    -0.240436        -1.28337        -1.48301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07599378     iterations=    10 aa     -2.71528        0.856429        0.651214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44934668     iterations=    12 aa    -0.691152E-01     1.18798        -1.13893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34823874     iterations=     6 aa    -0.481661        -1.41666       -0.952625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11002444     iterations=    11 aa     -1.47270        -2.94383       -0.407424E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28871749     iterations=    12 aa     -1.52119       -0.648328E-02     2.03504    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68325695     iterations=     9 aa     0.709314        -2.19831       -0.612217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06002580     iterations=     8 aa      1.26784        -1.18476       -0.657498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28871749     iterations=    11 aa     -1.10934        0.674047         1.12898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30515747     iterations=    15 aa    -0.624205        -1.58605       -0.409604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48565674     iterations=    12 aa     0.858028       -0.799974        0.274697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26859708     iterations=    10 aa     -1.26476         1.57341         1.21957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47589956     iterations=    11 aa     0.735012        0.368388       -0.765665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06002580     iterations=    20 aa    -0.400266        -2.18509         2.48588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06002580     iterations=     7 aa     -1.02542         1.10196       -0.831514    
guidesymopt> BEST orientation guidesym value     -20.68325695     for aa     0.7093138477        -2.198307021       -0.6122166848     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7022406     RMS=    0.7642651072E-02
guidesymcheck> mean and sd:         0.4584534735        0.3533806254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8150939902        1.8150939902       -3.7157499793
guidesymcheck> mean and sd:         0.4618484154        0.3771937383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.9578032782        2.3328084721       -3.5723836450
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30567 E=    -120.524060110959     steps=   94 RMS= 0.58569E-02 Markov E=    -121.702240557943     t=     1855.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30568 E=    -121.448371083104     steps=   69 RMS= 0.56065E-02 Markov E=    -121.702240557943     t=     1855.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30569 E=    -120.453104717385     steps=  135 RMS= 0.69974E-02 Markov E=    -121.702240557943     t=     1855.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30570 E=    -120.412593617524     steps=   71 RMS= 0.67211E-02 Markov E=    -121.702240557943     t=     1855.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30571 E=    -121.118150172325     steps=   68 RMS= 0.68189E-02 Markov E=    -121.702240557943     t=     1855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30572 E=    -119.933662838937     steps=  165 RMS= 0.72876E-02 Markov E=    -121.702240557943     t=     1855.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30573 E=    -120.121247123971     steps=  124 RMS= 0.63881E-02 Markov E=    -121.702240557943     t=     1855.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30574 E=    -120.542789066729     steps=   67 RMS= 0.77471E-02 Markov E=    -121.702240557943     t=     1855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30575 E=    -121.703365324422     steps=   76 RMS= 0.45515E-02 Markov E=    -121.702240557943     t=     1855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30576 E=    -120.648500429946     steps=   93 RMS= 0.77207E-02 Markov E=    -121.703365324422     t=     1855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30577 E=    -121.703450722975     steps=   72 RMS= 0.53717E-02 Markov E=    -121.703365324422     t=     1855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30578 E=    -121.352691343970     steps=   67 RMS= 0.72757E-02 Markov E=    -121.703450722975     t=     1855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30579 E=    -120.514595286878     steps=   81 RMS= 0.75377E-02 Markov E=    -121.703450722975     t=     1855.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30580 E=    -121.261184999132     steps=   82 RMS= 0.35252E-02 Markov E=    -121.703450722975     t=     1855.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30581 E=    -121.703158293616     steps=   68 RMS= 0.61471E-02 Markov E=    -121.703450722975     t=     1855.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30582 E=    -121.071570227346     steps=   73 RMS= 0.64654E-02 Markov E=    -121.703158293616     t=     1855.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30583 E=    -121.688775905939     steps=   58 RMS= 0.57211E-02 Markov E=    -121.703158293616     t=     1855.9
guidesymopt> initial guidesym value for identity orientation=    -19.93380802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41659534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07773848     iterations=     6 aa      1.96109         1.50870        -1.24871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31849523     iterations=    11 aa     -2.10051       -0.838033         1.30571    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77476670     iterations=    25 aa     0.397563         1.28783        -2.07741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25769815     iterations=    16 aa     -2.24976        0.977418        -1.53049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77476670     iterations=    16 aa     -1.13998        0.952499E-01     1.08725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45225567     iterations=    12 aa    -0.130129         2.29326       -0.854221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01816045     iterations=    16 aa     0.243259E-01    -2.05108        -1.74242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45225567     iterations=     7 aa     0.956197       -0.322672        0.768523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10833051     iterations=     9 aa      1.13003       -0.161239        -1.27967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53197971     iterations=     7 aa    -0.330467        -2.39128        0.391328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04266075     iterations=     8 aa     -1.04350         2.86228        0.644718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11323884     iterations=     6 aa     0.971475        -2.70132       -0.196737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37167486     iterations=    18 aa      1.13644       -0.422167        -1.11186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23459248     iterations=    10 aa    -0.428334         1.61244       -0.633745E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18680852     iterations=     8 aa     0.557743       -0.200654         1.69495    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77476670     iterations=    17 aa      1.24225         1.19671        -2.85661    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77476670     iterations=    15 aa    -0.351922E-01     1.20957        -1.51759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45225567     iterations=    12 aa    -0.230328        -1.13876        -1.85838    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77476670     iterations=    12 aa    -0.334624        -2.29052        -1.18750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10833051     iterations=     8 aa     0.844800        0.633240        0.132895    
guidesymopt> BEST orientation guidesym value     -20.77476670     for aa    -0.3346242403        -2.290524633        -1.187503594     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6887759     RMS=    0.5721080083E-02
guidesymcheck> mean and sd:         0.4897627133        0.4652055910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.6592665159        2.6592665159       -3.5809505004
guidesymcheck> mean and sd:         0.4729207484        0.3972781831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7628326826        3.5426464595       -3.2624842471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30584 E=    -119.841587730518     steps=  102 RMS= 0.65997E-02 Markov E=    -121.688775905939     t=     1856.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30585 E=    -120.850543209383     steps=   98 RMS= 0.69851E-02 Markov E=    -121.688775905939     t=     1856.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30586 E=    -121.678457641844     steps=   93 RMS= 0.71392E-02 Markov E=    -121.688775905939     t=     1856.1
guidesymopt> initial guidesym value for identity orientation=    -19.94242447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27586622    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56196348     iterations=    13 aa     0.378511       -0.948624       -0.874701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27586622     iterations=    14 aa     -1.05589       -0.320602       -0.461974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00302733     iterations=    11 aa     0.211818E-01    0.116976        0.649456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27586622     iterations=    16 aa    -0.651137       -0.910290        0.713223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32571980     iterations=    10 aa     -1.20939        0.242775        -1.72236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47364171     iterations=     7 aa     -2.03699        -1.37337         1.11170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97717863     iterations=     9 aa      1.23818         1.24505        -1.16940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04451641     iterations=     9 aa     0.600064       -0.177455         1.75347    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56196348     iterations=    28 aa     -2.30435       -0.369182        0.959523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92467536     iterations=     8 aa     0.463164       -0.354809        -2.96310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01733551     iterations=     9 aa     -1.43742       -0.119560       -0.350806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95470682     iterations=     7 aa     0.479006        -1.85667        -1.44971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32716811     iterations=     7 aa     -2.06375       -0.555553        -2.38072    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56196348     iterations=    15 aa     0.956533       -0.321430        0.713017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01733551     iterations=    12 aa     0.716620         1.75349         1.27828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09252702     iterations=    17 aa     0.309355        -1.23661        0.802510    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56196348     iterations=    14 aa     0.599659       -0.790502       -0.382506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18772654     iterations=    13 aa    -0.809393E-01     2.91845        -1.82057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32571980     iterations=    17 aa     -1.03281       -0.365618       -0.771823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97168682     iterations=     7 aa    -0.319249        0.695527        -1.82793    
guidesymopt> BEST orientation guidesym value     -20.56196348     for aa     0.3785114772       -0.9486237020       -0.8747008039     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6784576     RMS=    0.7139175263E-02
guidesymcheck> mean and sd:         0.5361862738        0.3629288318 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5425925817        0.4283910462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2391640945        3.4227258278       -3.9938391029
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30587 E=    -121.434462231805     steps=   64 RMS= 0.54353E-02 Markov E=    -121.678457641844     t=     1856.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30588 E=    -119.614265791439     steps=   62 RMS= 0.71774E-02 Markov E=    -121.678457641844     t=     1856.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30589 E=    -120.639344811950     steps=  162 RMS= 0.69626E-02 Markov E=    -121.678457641844     t=     1856.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30590 E=    -119.635924971916     steps=  142 RMS= 0.74690E-02 Markov E=    -121.678457641844     t=     1856.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30591 E=    -120.824595032917     steps=  129 RMS= 0.59436E-02 Markov E=    -121.678457641844     t=     1856.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30592 E=    -119.471013534219     steps=   87 RMS= 0.60067E-02 Markov E=    -121.678457641844     t=     1856.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30593 E=    -121.061713263092     steps=  100 RMS= 0.69991E-02 Markov E=    -121.678457641844     t=     1856.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30594 E=    -119.866093471335     steps=   71 RMS= 0.50635E-02 Markov E=    -121.678457641844     t=     1856.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30595 E=    -120.604078144793     steps=  126 RMS= 0.62917E-02 Markov E=    -121.678457641844     t=     1856.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30596 E=    -121.676609649339     steps=   78 RMS= 0.79866E-02 Markov E=    -121.678457641844     t=     1856.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30597 E=    -121.554336008072     steps=   90 RMS= 0.77777E-02 Markov E=    -121.676609649339     t=     1856.8
guidesymopt> initial guidesym value for identity orientation=    -19.88330363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71128169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01890840     iterations=    11 aa     -1.99175       -0.889585E-01    -1.62857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52039932     iterations=    10 aa      2.45480        0.101878       -0.964040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00815223     iterations=    11 aa     -2.28572       -0.173011        -1.89056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67395896     iterations=    17 aa     0.460520         1.26625        -2.25170    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71128169     iterations=    18 aa      1.05574        0.120220E-01     1.34850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67395896     iterations=    14 aa     -2.76156        -1.51183        -1.64238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42156695     iterations=    13 aa     0.606983        0.837393        0.606020    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71128169     iterations=    13 aa      1.33414         2.26832        -1.35891    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71128169     iterations=    14 aa     -2.31125       -0.138359        0.861717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40426078     iterations=    10 aa     -2.62719       -0.572749        0.611047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67395896     iterations=     9 aa    -0.619934        0.850848       -0.531913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30233485     iterations=    17 aa      1.74108         1.03262        0.899517E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11992757     iterations=    15 aa      1.66922         2.17580        0.236806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55470320     iterations=    15 aa      2.25517         1.06484        0.995778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99279835     iterations=     9 aa    -0.586595         1.54050        -1.27605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94007880     iterations=    10 aa      1.80102        -2.34557        0.611971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52035068     iterations=    16 aa     -1.36959        -1.88405       -0.912359E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67395896     iterations=    11 aa    -0.162141        -2.33208        -1.11912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14427765     iterations=    15 aa     -1.75264        -1.11317         1.20826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32928810     iterations=     9 aa    -0.585260       -0.896172        0.405718    
guidesymopt> BEST orientation guidesym value     -20.71128169     for aa     -2.210127833        0.3821628691        0.6214939228     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5543360     RMS=    0.7777729624E-02
guidesymcheck> mean and sd:         0.5020835734        0.3713452714 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.6642333232        1.6642333232       -3.8563068894
       2        1.8629380895        1.8629380895       -3.9044784402
guidesymcheck> suggest replacing atom        2 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30598 E=     -121.5561527639 steps=   76 RMS= 0.72474E-02                               t=     1856.9
guidesymcheck> suggest replacing atom       27 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30599 E=     -119.3613221380 steps=   86 RMS= 0.75212E-02                               t=     1857.0
guidesymcheck> mean and sd:         0.5349160935        0.4043084734 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30600 E=    -119.003725205383     steps=  188 RMS= 0.70198E-02 Markov E=    -121.554336008072     t=     1857.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30601 E=    -121.560059758291     steps=   82 RMS= 0.78177E-02 Markov E=    -121.554336008072     t=     1857.1
guidesymopt> initial guidesym value for identity orientation=    -19.89967497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33604657    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34987651     iterations=    19 aa     0.296215         2.16164        0.788647    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52816285     iterations=    16 aa     0.336163        0.731166        0.248495    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68821762     iterations=     9 aa    -0.977890        0.389241        0.491505    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68821762     iterations=    23 aa      2.22421        0.512145         1.00465    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70258102     iterations=    13 aa     0.379553       -0.921066       -0.851332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30598314     iterations=    10 aa     -1.07423       -0.337539       -0.389383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22737101     iterations=    16 aa      1.77981        0.646665       -0.467788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45219817     iterations=     7 aa      1.10785       -0.188232        -1.44953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30803284     iterations=     7 aa     0.343465         1.31526         1.69326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52361368     iterations=    12 aa      2.51980       -0.601463        -1.16999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16185066     iterations=    10 aa     -1.79041        0.538513        0.586430E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68821762     iterations=    13 aa    -0.313385         1.06270        -1.14593    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70258102     iterations=    20 aa     -1.30738       -0.999985        -3.08572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27387961     iterations=     8 aa    -0.908368       -0.114437       -0.618211    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70258102     iterations=    12 aa      1.92479         2.05324        -1.47004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13608048     iterations=     7 aa     -1.07010        -1.61422        -1.08647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45219817     iterations=    22 aa     -1.66818         2.15135        -1.51478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04742270     iterations=    21 aa    -0.256254        0.192201        0.869610E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70258102     iterations=    12 aa     -2.30328       -0.799656         1.10608    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04742270     iterations=    15 aa     0.213843        0.394540        -2.72848    
guidesymopt> BEST orientation guidesym value     -20.70258102     for aa     -1.307376935       -0.9999846606        -3.085723416     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5600598     RMS=    0.7817732477E-02
guidesymcheck> mean and sd:         0.5320222652        0.3991660068 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4953459304        0.3665139729 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8292548145        2.1740041480       -3.9055176784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30602 E=    -120.657637623457     steps=  107 RMS= 0.69028E-02 Markov E=    -121.560059758291     t=     1857.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30603 E=    -121.242827675397     steps=   78 RMS= 0.58514E-02 Markov E=    -121.560059758291     t=     1857.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30604 E=    -120.067928743333     steps=  183 RMS= 0.70207E-02 Markov E=    -121.560059758291     t=     1857.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30605 E=    -120.216695747196     steps=   71 RMS= 0.78586E-02 Markov E=    -121.560059758291     t=     1857.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30606 E=    -120.256407421464     steps=   91 RMS= 0.54795E-02 Markov E=    -121.560059758291     t=     1857.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30607 E=    -121.592244669340     steps=  112 RMS= 0.48153E-02 Markov E=    -121.560059758291     t=     1857.5
guidesymopt> initial guidesym value for identity orientation=    -20.00290443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78456476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34176387     iterations=     6 aa     -1.09606        0.936306         2.14963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25756832     iterations=    10 aa      2.08713        0.868492E-01    -2.60793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07022979     iterations=    10 aa     -1.71675         2.53262        0.462768E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07022979     iterations=     6 aa     -2.84441        -1.30244        0.127267    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40665604     iterations=    10 aa      2.13275        0.166748       -0.978803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56389096     iterations=    10 aa    -0.759930       -0.459532       -0.768329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07022979     iterations=     7 aa     0.426605E-01   -0.700334E-01   -0.234169E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58757560     iterations=    11 aa     0.514408E-01     1.15945         1.61594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44173437     iterations=     9 aa      1.27398        0.284925        0.992308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39232222     iterations=     8 aa     -1.17108         1.27130        -2.16625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56389096     iterations=     9 aa     0.926654       -0.822414         2.66912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10137442     iterations=    12 aa     -1.22415        -1.07025        0.891144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58757560     iterations=     8 aa    -0.222188         1.22906         2.00369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24076636     iterations=    14 aa      2.54262        -1.19125       -0.553783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07022979     iterations=    10 aa    -0.215334         3.06106       -0.590901E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25756832     iterations=    17 aa     -1.50150        0.522395         1.75211    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78456476     iterations=    12 aa     -1.57513         1.51033       -0.629601E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99541355     iterations=    12 aa      1.84140       -0.390632         2.18380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86518328     iterations=     9 aa     -1.56762         2.15857        0.426080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56389096     iterations=    12 aa     0.203021       -0.944093         1.54175    
guidesymopt> BEST orientation guidesym value     -20.78456476     for aa     0.7235891333       -0.6309841655       -0.1508770743E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5922447     RMS=    0.4815267102E-02
guidesymcheck> mean and sd:         0.4686386100        0.3555807771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6139860563        1.6139860563       -3.7703349303
guidesymcheck> mean and sd:         0.4564320640        0.3533265305 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.5339378533        2.2775761198       -3.8308844790
       2        1.8017158058        2.0919450926       -3.8971753761
guidesymcheck> suggest replacing atom        2 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30608 E=     -120.4835901528 steps=   80 RMS= 0.70768E-02                               t=     1857.6
guidesymcheck> suggest replacing atom       27 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30609 E=     -119.8148961061 steps=  107 RMS= 0.56883E-02                               t=     1857.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30610 E=    -119.078178814493     steps=  109 RMS= 0.76562E-02 Markov E=    -121.592244669340     t=     1857.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30611 E=    -121.551486198957     steps=   69 RMS= 0.78719E-02 Markov E=    -121.592244669340     t=     1857.8
guidesymopt> initial guidesym value for identity orientation=    -20.12767700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71554578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67879824     iterations=     9 aa     0.694323        -2.07939       -0.650370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63391727     iterations=     7 aa      1.00842        -2.36936         1.41311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10703395     iterations=     9 aa     -1.86341        -1.24766         2.04675    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71554578     iterations=    14 aa     0.327113       -0.946059       -0.926383    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71554578     iterations=    11 aa     0.962427E-01     2.35659       -0.946707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29290694     iterations=    16 aa      1.22602         1.73875         1.82362    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71554578     iterations=    10 aa     0.256460       -0.981462        -1.06746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12050529     iterations=    10 aa     0.251641        0.512116       -0.534157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43916717     iterations=    10 aa     0.914710E-01     2.63345       -0.389068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21740515     iterations=     9 aa    -0.453168        0.365062        -2.52394    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71554578     iterations=    16 aa     0.994061       -0.178181         1.02247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10703395     iterations=    11 aa     0.206661E-01    -1.57501        -1.04811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21740515     iterations=     8 aa      2.44755        -1.58933       -0.598911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49380166     iterations=     9 aa     -1.29198        0.709020        -2.30936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54107377     iterations=    19 aa      1.85142         1.29669       -0.291682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32025891     iterations=     9 aa    -0.402027        -1.67218        -2.39511    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71698872     iterations=    20 aa     0.979413       -0.435509        -2.51198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67879824     iterations=    10 aa    -0.963853E-01     1.12373        -1.43705    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71698872     iterations=     9 aa    -0.379195        0.867817         1.97720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67879824     iterations=    10 aa    -0.903012        0.489569        0.352796    
guidesymopt> BEST orientation guidesym value     -20.71698872     for aa     0.9794126673       -0.4355085903        -2.511977431     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5514862     RMS=    0.7871912634E-02
guidesymcheck> mean and sd:         0.5202964502        0.4065357128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8606142476        1.8606142476       -3.5621907446
guidesymcheck> mean and sd:         0.4677375671        0.3253832347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30612 E=    -120.473034316845     steps=  171 RMS= 0.79515E-02 Markov E=    -121.551486198957     t=     1857.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30613 E=    -120.661206107590     steps=  143 RMS= 0.73945E-02 Markov E=    -121.551486198957     t=     1858.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30614 E=    -121.185501559123     steps=   71 RMS= 0.64875E-02 Markov E=    -121.551486198957     t=     1858.0
guidesymopt> initial guidesym value for identity orientation=    -20.03925325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60141325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46233967     iterations=    12 aa    -0.316738        -1.17432        -2.34093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08437240     iterations=    21 aa      2.50292        -2.06963       -0.940973E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59188405     iterations=    11 aa      1.12187        0.631866         2.40655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30800039     iterations=     9 aa     -2.67643        0.467284        0.593857    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68531002     iterations=    14 aa      1.28261         1.58171        0.669741E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24786801     iterations=     6 aa      1.05393         1.07660        -1.43724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59188405     iterations=    13 aa      1.12836        0.430205         2.15287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09297837     iterations=    20 aa     0.874598E-01   -0.290768E-01   -0.909856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18246432     iterations=    16 aa      1.15533       -0.744756       -0.457185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16879323     iterations=    11 aa     -1.75849         1.07254       -0.999252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60141325     iterations=    12 aa      1.12081        -1.98086       -0.329878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60377736     iterations=    13 aa      2.14639        0.125496       -0.707799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61694688     iterations=    16 aa    -0.691347E-01    0.756197        -1.16469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27800948     iterations=     9 aa     0.415542        -1.86532        -1.57070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60141325     iterations=    15 aa      2.23226       -0.586038        0.515038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24294396     iterations=     7 aa      1.30745        0.898576       -0.972130    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16879323     iterations=    10 aa      1.02200        0.720330        0.688807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82072768     iterations=    23 aa    -0.646609        -2.46472       -0.202189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25951277     iterations=    23 aa     -1.97988       -0.134807         1.77032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46233967     iterations=    11 aa     0.432553         2.51430        -1.18456    
guidesymopt> BEST orientation guidesym value     -20.68531002     for aa      1.282605697         1.581707752        0.6697406208E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1855016     RMS=    0.6487536823E-02
guidesymcheck> mean and sd:         0.5201692443        0.3813975830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5220601525        0.3667013946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30615 E=    -119.934862021138     steps=  147 RMS= 0.74458E-02 Markov E=    -121.185501559123     t=     1858.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30616 E=    -121.185154165886     steps=   68 RMS= 0.77125E-02 Markov E=    -121.185501559123     t=     1858.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30617 E=    -121.185267986874     steps=   75 RMS= 0.77342E-02 Markov E=    -121.185154165886     t=     1858.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30618 E=    -120.913337732863     steps=   85 RMS= 0.63695E-02 Markov E=    -121.185267986874     t=     1858.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30619 E=    -120.594348142573     steps=  149 RMS= 0.76238E-02 Markov E=    -121.185267986874     t=     1858.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30620 E=    -120.903626307822     steps=  145 RMS= 0.78295E-02 Markov E=    -121.185267986874     t=     1858.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30621 E=    -120.648434301564     steps=  101 RMS= 0.64947E-02 Markov E=    -121.185267986874     t=     1858.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30622 E=    -120.057132055567     steps=   82 RMS= 0.78851E-02 Markov E=    -121.185267986874     t=     1858.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30623 E=    -120.936235634402     steps=  112 RMS= 0.74234E-02 Markov E=    -121.185267986874     t=     1858.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30624 E=    -120.987389127003     steps=  106 RMS= 0.71673E-02 Markov E=    -121.185267986874     t=     1858.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30625 E=    -119.083378374894     steps=  113 RMS= 0.79146E-02 Markov E=    -121.185267986874     t=     1858.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30626 E=    -121.185934844493     steps=  102 RMS= 0.49276E-02 Markov E=    -121.185267986874     t=     1858.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30627 E=    -119.359363531324     steps=  124 RMS= 0.72449E-02 Markov E=    -121.185934844493     t=     1858.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30628 E=    -119.607826898168     steps=  189 RMS= 0.74256E-02 Markov E=    -121.185934844493     t=     1859.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30629 E=    -120.792326158181     steps=   60 RMS= 0.57442E-02 Markov E=    -121.185934844493     t=     1859.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30630 E=    -120.574729590142     steps=  118 RMS= 0.54106E-02 Markov E=    -121.185934844493     t=     1859.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30631 E=    -120.803166614617     steps=  120 RMS= 0.62021E-02 Markov E=    -121.185934844493     t=     1859.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30632 E=    -120.503457945055     steps=   83 RMS= 0.70549E-02 Markov E=    -121.185934844493     t=     1859.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30633 E=    -120.544050420288     steps=   72 RMS= 0.70229E-02 Markov E=    -121.185934844493     t=     1859.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30634 E=    -120.520504953297     steps=   90 RMS= 0.67288E-02 Markov E=    -121.185934844493     t=     1859.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30635 E=    -120.651297867646     steps=  113 RMS= 0.69173E-02 Markov E=    -121.185934844493     t=     1859.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30636 E=    -121.186024173956     steps=   67 RMS= 0.72013E-02 Markov E=    -121.185934844493     t=     1859.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30637 E=    -117.905916905726     steps=   86 RMS= 0.65041E-02 Markov E=    -121.186024173956     t=     1859.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30638 E=    -120.732620194605     steps=  105 RMS= 0.76052E-02 Markov E=    -121.186024173956     t=     1859.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30639 E=    -119.096948550142     steps=   81 RMS= 0.68061E-02 Markov E=    -121.186024173956     t=     1859.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30640 E=    -120.193449403332     steps=  189 RMS= 0.79077E-02 Markov E=    -121.186024173956     t=     1859.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30641 E=    -119.794985189438     steps=  161 RMS= 0.75297E-02 Markov E=    -121.186024173956     t=     1859.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30642 E=    -120.007735632326     steps=  111 RMS= 0.69826E-02 Markov E=    -121.186024173956     t=     1859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30643 E=    -121.184932725403     steps=   66 RMS= 0.77223E-02 Markov E=    -121.186024173956     t=     1859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30644 E=    -120.527525610911     steps=   91 RMS= 0.53123E-02 Markov E=    -121.184932725403     t=     1859.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30645 E=    -118.390285608003     steps=  102 RMS= 0.59869E-02 Markov E=    -121.184932725403     t=     1860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30646 E=    -120.896935239086     steps=   64 RMS= 0.33705E-02 Markov E=    -121.184932725403     t=     1860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30647 E=    -119.701917934664     steps=   79 RMS= 0.66988E-02 Markov E=    -121.184932725403     t=     1860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30648 E=    -121.185608262773     steps=  126 RMS= 0.62574E-02 Markov E=    -121.184932725403     t=     1860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30649 E=    -121.185205132526     steps=   58 RMS= 0.76358E-02 Markov E=    -121.185608262773     t=     1860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30650 E=    -120.178729065428     steps=  154 RMS= 0.64351E-02 Markov E=    -121.185205132526     t=     1860.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30651 E=    -121.092229537243     steps=   92 RMS= 0.70265E-02 Markov E=    -121.185205132526     t=     1860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30652 E=    -119.218827962070     steps=  107 RMS= 0.69032E-02 Markov E=    -121.185205132526     t=     1860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30653 E=    -121.136267053807     steps=   58 RMS= 0.71784E-02 Markov E=    -121.185205132526     t=     1860.4
guidesymopt> initial guidesym value for identity orientation=    -19.94275558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49749404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41137287     iterations=    26 aa    -0.135678         1.05836         1.54776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09965748     iterations=    10 aa    -0.566030        -1.95092        0.149113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29625665     iterations=    12 aa    -0.939932        0.607509        -2.74066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05682140     iterations=     9 aa    -0.919738E-01    -1.63825        0.518656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02619489     iterations=    10 aa     0.378904         1.85518       -0.708659E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31758375     iterations=    18 aa     -2.20915        0.440053        0.631267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46316568     iterations=     5 aa      1.11296       -0.219952        -1.55000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39903429     iterations=     8 aa     0.859173       -0.283793         1.26313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48492400     iterations=     8 aa    -0.221938        0.687539       -0.756480    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48492400     iterations=     7 aa    -0.792384        -2.52642       -0.824769    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55727353     iterations=    19 aa      1.03798        -1.97430       -0.353705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89195978     iterations=     6 aa    -0.223818        -1.66376         1.76591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02619489     iterations=    17 aa     -1.04522         1.71415        0.928659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41137287     iterations=    21 aa     -2.04186       -0.902757       -0.487148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08306721     iterations=    11 aa     -1.87900        -2.37240        0.987829E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46316568     iterations=     7 aa     -1.89750         1.82834        -1.44257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49749404     iterations=    13 aa    -0.220487        -1.14589         1.26069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05682140     iterations=     6 aa     -2.06085        0.450211        -1.98456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91077360     iterations=     6 aa     -1.91350         2.21896       -0.435603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31758375     iterations=    11 aa    -0.957281         1.99026       -0.405311    
guidesymopt> BEST orientation guidesym value     -20.55727353     for aa      1.037981354        -1.974295729       -0.3537054551     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1362671     RMS=    0.7178354408E-02
guidesymcheck> mean and sd:         0.4870334951        0.3588773406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.1168491819        2.1168491819       -3.7349267918
guidesymcheck> mean and sd:         0.4813742298        0.3334839514 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5057675258        1.9128516920       -3.8123997246
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30654 E=    -121.287954611599     steps=   95 RMS= 0.67129E-02 Markov E=    -121.136267053807     t=     1860.5
guidesymopt> initial guidesym value for identity orientation=    -19.94252376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68514976    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68514976     iterations=    10 aa      2.10778       -0.755095        0.493194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14751455     iterations=    12 aa    -0.517308       -0.240464E-01    -1.37758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35517942     iterations=    11 aa    -0.518084         1.23535         2.28559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32528816     iterations=     9 aa     0.634385       -0.121479         1.68284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33353572     iterations=    19 aa      2.48768        0.119838       -0.749656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30680361     iterations=    15 aa      1.10880        -1.48283        -1.04280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56884014     iterations=     9 aa      1.94882        0.766555       -0.394016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33353572     iterations=     7 aa    -0.607152       -0.511735       -0.289570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38047422     iterations=    27 aa      1.10443        0.584572         2.72221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56884014     iterations=    17 aa     0.788043         1.97536        0.598469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30680361     iterations=     8 aa     0.625725         2.24313         1.98004    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38047422     iterations=    12 aa    -0.117125       -0.919735        -1.29595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56166795     iterations=    11 aa     -1.01432         1.39821        -2.65716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94746241     iterations=     7 aa     -1.51259         1.03198         1.55572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30680361     iterations=     8 aa    -0.431452E-01    -2.22289        -1.86134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33353572     iterations=    14 aa      2.41113        -1.34291        -1.12721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89362455     iterations=    13 aa    -0.597717        0.716185E-01     1.42299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33353572     iterations=    13 aa      1.97351        -2.25777        -1.24074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31006531     iterations=    15 aa    -0.522698        -2.00863        0.988001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38047422     iterations=    15 aa      1.56121         2.09820        -1.11830    
guidesymopt> BEST orientation guidesym value     -20.68514976     for aa    -0.8481358122E-01     1.020129635        -1.286020121     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2879546     RMS=    0.6712852873E-02
guidesymcheck> mean and sd:         0.4636320522        0.3461426477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4889878883        0.4458064587 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        2.0616159095        3.4898573914       -3.1818649815
       2        2.3888956983        3.5842680378       -3.7852970462
guidesymcheck> suggest replacing atom        2 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30655 E=     -119.0459843756 steps=   39 RMS= 0.78626E-02                               t=     1860.5
guidesymcheck> suggest replacing atom       40 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30656 E=     -119.9633649081 steps=   63 RMS= 0.60366E-02                               t=     1860.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30657 E=    -118.640827200222     steps=  114 RMS= 0.71206E-02 Markov E=    -121.287954611599     t=     1860.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30658 E=    -119.366941162882     steps=   71 RMS= 0.64982E-02 Markov E=    -121.287954611599     t=     1860.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30659 E=    -121.287351949076     steps=   68 RMS= 0.75871E-02 Markov E=    -121.287954611599     t=     1860.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30660 E=    -120.290242874826     steps=   79 RMS= 0.59365E-02 Markov E=    -121.287351949076     t=     1860.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30661 E=    -121.245888648244     steps=   49 RMS= 0.66539E-02 Markov E=    -121.287351949076     t=     1860.8
guidesymopt> initial guidesym value for identity orientation=    -19.94762068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38173046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28460388     iterations=    11 aa      1.38525        -1.16308       -0.709873    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74555653     iterations=    12 aa     -1.39153        -2.21431        -1.27738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25426514     iterations=     7 aa     -1.34216        -1.07826         1.23245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13185664     iterations=    14 aa      2.05628        0.904349         2.14190    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18689279     iterations=    12 aa     0.735739        0.203984         2.55918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15433465     iterations=     7 aa     -1.96788         1.08364         1.69823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31632220     iterations=    16 aa      1.45871         1.90329        0.319215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47384188     iterations=    12 aa    -0.681950E-01     2.26294         1.07730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15377632     iterations=    11 aa    -0.713149       -0.870378E-01    0.231318    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09421644     iterations=     8 aa     0.917540        -1.00717       -0.841659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04480232     iterations=     9 aa     -2.38405        -1.77577        0.140014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34820228     iterations=    10 aa     0.506551         2.25934       -0.880440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15571996     iterations=    10 aa      1.77722        -2.56548       -0.762547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15433465     iterations=    13 aa      1.48706       -0.842735         2.09792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85779109     iterations=     9 aa      1.01769       -0.168409         2.29944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35027365     iterations=     9 aa     -2.22350        0.455351        -1.05909    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74555653     iterations=    14 aa      1.10474        -1.92307       -0.255241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34820228     iterations=    15 aa     0.847860         2.21944        -1.02017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43448810     iterations=    11 aa     0.106883        -1.08292        -1.25764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35027365     iterations=     8 aa      1.19616       -0.473608        -1.92112    
guidesymopt> BEST orientation guidesym value     -20.74555653     for aa     -1.391533811        -2.214311766        -1.277382170     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2458886     RMS=    0.6653874955E-02
guidesymcheck> mean and sd:         0.4649308538        0.3914760957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.2039050434        2.2039050434       -3.8160346705
guidesymcheck> mean and sd:         0.4601231761        0.3502779969 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30662 E=    -120.176390099493     steps=   93 RMS= 0.73606E-02 Markov E=    -121.245888648244     t=     1860.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30663 E=    -120.946455202549     steps=  131 RMS= 0.75930E-02 Markov E=    -121.245888648244     t=     1860.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30664 E=    -119.764779485568     steps=   93 RMS= 0.57993E-02 Markov E=    -121.245888648244     t=     1861.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30665 E=    -120.383859399245     steps=  105 RMS= 0.78256E-02 Markov E=    -121.245888648244     t=     1861.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30666 E=    -120.134197128551     steps=   89 RMS= 0.51593E-02 Markov E=    -121.245888648244     t=     1861.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30667 E=    -120.666825469721     steps=   81 RMS= 0.72751E-02 Markov E=    -121.245888648244     t=     1861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30668 E=    -121.245381211025     steps=   49 RMS= 0.77915E-02 Markov E=    -121.245888648244     t=     1861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30669 E=    -120.687685816058     steps=   64 RMS= 0.67869E-02 Markov E=    -121.245381211025     t=     1861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30670 E=    -120.491862628994     steps=  105 RMS= 0.66581E-02 Markov E=    -121.245381211025     t=     1861.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30671 E=    -119.323596141036     steps=   92 RMS= 0.67980E-02 Markov E=    -121.245381211025     t=     1861.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30672 E=    -121.080881216188     steps=  114 RMS= 0.62941E-02 Markov E=    -121.245381211025     t=     1861.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30673 E=    -121.164628445118     steps=  124 RMS= 0.52907E-02 Markov E=    -121.245381211025     t=     1861.5
guidesymopt> initial guidesym value for identity orientation=    -19.85326618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33482313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00911748     iterations=     8 aa    -0.804445         1.84169        -1.16748    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60379355     iterations=    20 aa    -0.812378        0.516922        0.356479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97970857     iterations=    12 aa      2.63001       -0.303637        -1.40092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84541692     iterations=     7 aa    -0.685798         1.55511       -0.361419E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32947284     iterations=     7 aa      2.03879        0.607591       -0.478896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11151810     iterations=     6 aa     0.277942       -0.461154        0.664799E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39859683     iterations=    11 aa     -2.35720        -1.00770         1.34274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87309549     iterations=     9 aa     0.380356       -0.281542        -2.11846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32947284     iterations=    17 aa     0.327397         2.19284        0.861187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27198116     iterations=    15 aa      1.75690        0.116084        0.414310    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60379355     iterations=    11 aa     -1.78016        -2.08948        -1.42223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32947284     iterations=    12 aa    -0.861717       -0.603054       -0.140992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10213729     iterations=     7 aa      1.86808        0.412738        -1.31527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97970857     iterations=    16 aa      1.06902       -0.695165         2.27004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27198116     iterations=    20 aa      1.70101       -0.378416       -0.212727E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60379355     iterations=    11 aa    -0.465953        0.852891       -0.572780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38698045     iterations=    19 aa    -0.430815        -2.12561        0.785395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38698045     iterations=    15 aa     -2.20898        0.154350       -0.931613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97970857     iterations=    11 aa     -2.94616        0.193599         1.54837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32947284     iterations=    18 aa      2.11861        0.375663       -0.612134    
guidesymopt> BEST orientation guidesym value     -20.60379355     for aa    -0.8123781050        0.5169215591        0.3564789692     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1646284     RMS=    0.5290665707E-02
guidesymcheck> mean and sd:         0.4935036229        0.3567209891 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478511807        0.3076479489 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30674 E=    -121.292845436536     steps=   71 RMS= 0.77213E-02 Markov E=    -121.164628445118     t=     1861.5
guidesymopt> initial guidesym value for identity orientation=    -19.81390574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96470635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63779319     iterations=    10 aa     0.271587         1.07484        -1.88993    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24937461     iterations=    13 aa     0.635086       -0.758341       -0.286351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96470635     iterations=    10 aa     0.484145         3.02939       -0.154515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40360057     iterations=     8 aa    -0.299621         1.21478         2.02389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24937461     iterations=    12 aa    -0.316149        -1.16286        -2.01910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16280012     iterations=    11 aa      2.02583       -0.130173        -1.70657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71202236     iterations=     5 aa     -2.39592         1.03657         1.45060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39534980     iterations=    11 aa    -0.624932         1.06870         2.35408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24937461     iterations=    10 aa     0.668059       -0.726902       -0.201846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18980967     iterations=     9 aa    -0.356408E-01   -0.916321        -1.21943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40360057     iterations=    17 aa    -0.917755        -1.96483        0.529468    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63779319     iterations=     8 aa      1.98341        -1.01923        0.343456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11968916     iterations=    13 aa      2.40865         1.04742       -0.394556E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63779319     iterations=     8 aa     0.281074         1.07560        -1.90433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04998985     iterations=    13 aa    -0.315660         1.20599        -1.48477    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63779319     iterations=    11 aa      2.34867       -0.520232E-02    0.834767    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63779319     iterations=    14 aa     0.799285         1.04551        -2.58949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12516491     iterations=     9 aa     -1.39318        0.105966        0.228388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05010621     iterations=    12 aa     -1.85501        0.711293        0.479650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16201920     iterations=     8 aa     0.968890E-01    -1.27628         1.74250    
guidesymopt> BEST orientation guidesym value     -20.63779319     for aa     0.2715866766         1.074836607        -1.889933836     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2928454     RMS=    0.7721345462E-02
guidesymcheck> mean and sd:         0.4461722052        0.3301776892 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205023246        0.2972453759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3156553207        1.5135935198       -3.7621795494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30675 E=    -121.292673136552     steps=   61 RMS= 0.69260E-02 Markov E=    -121.292845436536     t=     1861.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30676 E=    -120.983476198952     steps=   68 RMS= 0.74204E-02 Markov E=    -121.292673136552     t=     1861.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30677 E=    -119.952145592044     steps=  102 RMS= 0.61029E-02 Markov E=    -121.292673136552     t=     1861.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30678 E=    -120.949606101481     steps=  113 RMS= 0.79399E-02 Markov E=    -121.292673136552     t=     1861.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30679 E=    -120.924402633292     steps=   74 RMS= 0.63817E-02 Markov E=    -121.292673136552     t=     1861.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30680 E=    -120.010252732196     steps=  131 RMS= 0.78209E-02 Markov E=    -121.292673136552     t=     1861.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30681 E=    -121.141170291478     steps=   94 RMS= 0.62503E-02 Markov E=    -121.292673136552     t=     1861.9
guidesymopt> initial guidesym value for identity orientation=    -20.09031256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81780730    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16830325     iterations=    12 aa     0.120603       -0.260300E-01     1.95082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81780730     iterations=    16 aa    -0.365796        0.909091       -0.674214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06467537     iterations=     9 aa     0.432770        0.435684        -2.55319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53608536     iterations=     8 aa      1.23310       -0.164384        -1.58959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41869266     iterations=     8 aa    -0.592437       -0.347848       -0.996355E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81780730     iterations=     8 aa     0.312746E-01     1.05589        -1.42529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39052555     iterations=     7 aa      2.52340        0.283815E-01   -0.754116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62311149     iterations=     9 aa    -0.170597         2.23570       -0.793025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32913944     iterations=     8 aa      2.20421        0.134482       -0.947832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39052555     iterations=    11 aa      2.08821         1.17910       -0.314997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09774752     iterations=     9 aa    -0.302182E-01     1.96883         2.16244    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81780730     iterations=    14 aa      1.57388         2.59598         1.51938    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97613195     iterations=    12 aa    -0.219721         1.50480        -1.17203    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81780730     iterations=    13 aa     -1.07778       -0.369981E-01     1.56583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53608536     iterations=     8 aa     -2.16247       -0.103236       -0.869397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28628317     iterations=    15 aa     0.505763         1.56926        0.193263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19377617     iterations=    13 aa    -0.692495         1.82868        0.730977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41346698     iterations=    16 aa      2.39543       -0.293670        0.156430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09774752     iterations=     8 aa    -0.421865        -1.98639         1.70499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39052555     iterations=    14 aa    -0.915293        0.472115        -2.47505    
guidesymopt> BEST orientation guidesym value     -20.81780730     for aa     0.3127463651E-01     1.055887479        -1.425288283     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1411703     RMS=    0.6250328828E-02
guidesymcheck> mean and sd:         0.4247111328        0.2938221463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.3367329005        1.3367329005       -3.5488066537
guidesymcheck> mean and sd:         0.4272504309        0.2977040287 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.3527408579        1.6290261283       -2.8902157882
      17        1.3742491724        1.6402334736       -3.5878180357
guidesymcheck> suggest replacing atom       17 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30682 E=     -119.7893021828 steps=   75 RMS= 0.72906E-02                               t=     1862.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30683 E=     -121.0138211098 steps=   79 RMS= 0.70394E-02                               t=     1862.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30684 E=    -120.033766158072     steps=   86 RMS= 0.77125E-02 Markov E=    -121.141170291478     t=     1862.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30685 E=    -120.779526143421     steps=   76 RMS= 0.73390E-02 Markov E=    -121.141170291478     t=     1862.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30686 E=    -121.147158909216     steps=   65 RMS= 0.73957E-02 Markov E=    -121.141170291478     t=     1862.2
guidesymopt> initial guidesym value for identity orientation=    -20.08339955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89393760    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20730330     iterations=     8 aa     -1.95375        -2.03924        0.146248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54080631     iterations=    14 aa    -0.704585        0.127625        -1.31774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17042663     iterations=    19 aa    -0.482434        -3.18493        0.105369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57219734     iterations=     9 aa     0.486911        0.794249        0.348945    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89393760     iterations=    11 aa      1.59206         2.51098         1.48319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54080631     iterations=    10 aa      2.01433         1.44910        0.996838E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89393760     iterations=    17 aa    -0.641429        0.690163       -0.104271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70793240     iterations=    16 aa     0.630714         2.29646        -1.13227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30121471     iterations=    17 aa     -1.35803       -0.962713         1.09737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99189872     iterations=    10 aa      2.28458        -1.36399        0.241693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64092349     iterations=    12 aa      2.76382        -1.58561         1.55811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64092349     iterations=    15 aa     -1.01360        -1.95751        0.550156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54080631     iterations=    12 aa      2.53496       -0.393212       -0.541616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17042663     iterations=    10 aa     0.127364        0.345504E-02     2.14119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35497585     iterations=    14 aa     -1.23380       -0.150782        -1.09403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57219734     iterations=    11 aa     -2.08155       -0.874223       -0.475240    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89393760     iterations=    15 aa    -0.825891        -2.36593        -1.15967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55192366     iterations=    11 aa     -1.74870         1.34525       -0.237520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17042663     iterations=    19 aa     0.385707E-02   -0.108638       -0.980437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19092151     iterations=     9 aa      1.13474       -0.869692       -0.829928    
guidesymopt> BEST orientation guidesym value     -20.89393760     for aa    -0.6414286912        0.6901625256       -0.1042713248     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1471589     RMS=    0.7395672487E-02
guidesymcheck> mean and sd:         0.4271883384        0.3047874209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4129853127        1.4129853127       -3.5563675118
guidesymcheck> mean and sd:         0.3985625112        0.2817801017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4762234328        1.5932601124       -3.6134715857
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30687 E=    -119.194348275129     steps=  131 RMS= 0.76043E-02 Markov E=    -121.147158909216     t=     1862.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30688 E=    -121.537696412209     steps=  126 RMS= 0.76500E-02 Markov E=    -121.147158909216     t=     1862.4
guidesymopt> initial guidesym value for identity orientation=    -20.19532397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07153031    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45923475     iterations=     8 aa      1.96026         1.33612       -0.268689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16628878     iterations=     9 aa     -1.54336       -0.471007        -2.28814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45327051     iterations=    17 aa    -0.580735       -0.430992       -0.433496E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09677342     iterations=    10 aa     0.150245         1.67606       -0.488116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14854566     iterations=    10 aa      1.93196        0.501942        -2.17424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00131731     iterations=    11 aa     0.953499        0.270987        -2.19564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32462053     iterations=     9 aa      1.96010        -2.55030       -0.214602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65742889     iterations=    10 aa     -2.36360        0.708040E-01    -1.01734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78950296     iterations=    30 aa      1.17690       -0.301418        -1.73135    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07153031     iterations=     7 aa     0.762326         1.12140        -2.58600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29680949     iterations=    15 aa      1.15781       -0.950872        -1.10094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22388122     iterations=    12 aa    -0.576371       -0.709100         2.10743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25633612     iterations=    15 aa     -1.39974       -0.576270        0.998553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70360590     iterations=    18 aa     -1.85824         1.15283        0.421842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02183172     iterations=    10 aa      1.74186        0.160363       -0.774014    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07153031     iterations=    18 aa     -2.86612        -1.34963        -1.51245    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07153031     iterations=    17 aa      1.74045        -1.31830        0.837318E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45327051     iterations=     9 aa      2.28099        -1.50503       -0.972059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78950296     iterations=    18 aa      2.04757        -1.92384         1.61573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22388122     iterations=    13 aa    -0.413768       -0.942623         2.59770    
guidesymopt> BEST orientation guidesym value     -21.07153031     for aa    -0.1326641633         1.033268632        -1.321934097     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5376964     RMS=    0.7650044461E-02
guidesymcheck> mean and sd:         0.4153375239        0.3128659087 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4149986943        0.3064728649 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30689 E=    -121.413380152556     steps=   58 RMS= 0.57253E-02 Markov E=    -121.537696412209     t=     1862.4
guidesymopt> initial guidesym value for identity orientation=    -20.13417161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07908775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34790667     iterations=    11 aa    -0.457223       -0.616794        0.683325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62203857     iterations=     9 aa     -2.28694        -1.52826         1.44635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27127195     iterations=    24 aa    -0.733118        -3.22893        0.217702E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07908775     iterations=    14 aa     0.174303         1.11234        -1.84576    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07908775     iterations=    13 aa    -0.951629        0.257186        0.828144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14474824     iterations=     9 aa      1.00438         1.46883       -0.565190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22684183     iterations=    10 aa     0.617569        0.510577        -2.85191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67527485     iterations=     9 aa    -0.587486        -2.17265        0.461901    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07908775     iterations=    14 aa    -0.970315        0.211481        0.918564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13275683     iterations=    10 aa    -0.508920        -1.43298        0.146051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27142815     iterations=     7 aa     -1.11501        0.967301       -0.786752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93976244     iterations=     7 aa      2.06861         2.08226       -0.542508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62203857     iterations=    18 aa     -1.95138         1.05588        0.507053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72444926     iterations=    18 aa    -0.154387E-01    -2.28267        0.959268    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07908775     iterations=    15 aa      2.26538       -0.208262        0.685799    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07908775     iterations=    13 aa      2.22562       -0.366371        0.610486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72444926     iterations=    15 aa     0.764904        -2.32262         1.26647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34790667     iterations=    11 aa    -0.813865        0.194407        -1.53268    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12224858     iterations=     9 aa    -0.690334         1.54741       -0.358280E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27127195     iterations=    16 aa    -0.160763       -0.995100E-01    -1.59782    
guidesymopt> BEST orientation guidesym value     -21.07908775     for aa     0.1743028904         1.112344035        -1.845756731     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4133802     RMS=    0.5725279532E-02
guidesymcheck> mean and sd:         0.4224908821        0.3392877822 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314052043        0.3379324835 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30690 E=    -120.480069517453     steps=   67 RMS= 0.63689E-02 Markov E=    -121.413380152556     t=     1862.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30691 E=    -119.260971704191     steps=  181 RMS= 0.67221E-02 Markov E=    -121.413380152556     t=     1862.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30692 E=    -121.445735033752     steps=   56 RMS= 0.70742E-02 Markov E=    -121.413380152556     t=     1862.6
guidesymopt> initial guidesym value for identity orientation=    -20.11115060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00944988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00944988     iterations=     8 aa     0.623005         1.12924        -2.42359    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13697220     iterations=    15 aa     -3.01484       -0.564255       -0.394187E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69647178     iterations=    11 aa      1.75244        -2.08379         1.53074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23411132     iterations=     8 aa     0.805251        -1.04563         2.57661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32116119     iterations=    10 aa      2.14440        -1.68506        -1.01386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69334254     iterations=    11 aa      1.00006        0.175036        -1.31405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42741330     iterations=    12 aa    -0.711851         2.22978       -0.835812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07924458     iterations=    14 aa     0.787969         1.69392        -1.26914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69334254     iterations=    13 aa      1.13073       -0.440766        -2.28374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40555120     iterations=    11 aa      2.06636       -0.973424        -1.46695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09016689     iterations=    12 aa     -1.08004        -2.04062         1.71061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59566978     iterations=    18 aa     -1.62935         1.43971        0.233680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99600983     iterations=    16 aa      1.90223        0.442995         1.38948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25860515     iterations=     8 aa     0.267358       -0.891452         1.80666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59566978     iterations=    16 aa     0.523791E-01     2.26650       -0.744630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59566978     iterations=    11 aa     -2.39408       -0.951659         1.32088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28233868     iterations=     7 aa     -1.55550       -0.187844         1.94375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18022159     iterations=     8 aa    -0.637000       -0.484057         2.24472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40555120     iterations=     8 aa    -0.137918         2.11583         1.13719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52038328     iterations=    14 aa      2.00225        -1.05730        0.815710    
guidesymopt> BEST orientation guidesym value     -21.00944988     for aa    -0.7186476188E-01     1.050509400        -1.419536490     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4457350     RMS=    0.7074182961E-02
guidesymcheck> mean and sd:         0.4345845200        0.3365774200 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355474997        0.3271147267 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30693 E=    -119.675274517064     steps=   92 RMS= 0.76353E-02 Markov E=    -121.445735033752     t=     1862.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30694 E=    -120.864101720226     steps=  105 RMS= 0.78948E-02 Markov E=    -121.445735033752     t=     1862.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30695 E=    -121.361769913502     steps=   57 RMS= 0.63512E-02 Markov E=    -121.445735033752     t=     1862.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30696 E=    -121.045806231636     steps=   90 RMS= 0.57961E-02 Markov E=    -121.445735033752     t=     1862.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30697 E=    -121.390271618475     steps=   73 RMS= 0.77146E-02 Markov E=    -121.445735033752     t=     1862.9
guidesymopt> initial guidesym value for identity orientation=    -20.17177889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05106778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05953243     iterations=     9 aa     -1.66067         1.26035         1.10052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29668012     iterations=    21 aa      1.07142         1.45633         1.48980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12477649     iterations=    10 aa    -0.746221        -1.58881       -0.880688    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05106778     iterations=    14 aa      2.24426       -0.305541        0.651597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77720480     iterations=    14 aa     -2.18738       -0.629035       -0.643904    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05106778     iterations=    10 aa      1.50155        -1.59104       -0.101887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08483495     iterations=    11 aa     -1.24284       -0.304898        -1.68601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77720480     iterations=    18 aa     0.903887        -2.29843         1.11076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08483495     iterations=    11 aa     -1.28279         1.86320         1.16260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37440211     iterations=     9 aa     -1.40334       -0.388453        0.823725    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77720480     iterations=    21 aa     0.275394        0.930017        0.766918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42217230     iterations=    12 aa      1.24353         2.59287        -1.21697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11373784     iterations=     9 aa      1.09772       -0.758365       -0.577208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58225133     iterations=    16 aa     0.303097        0.992320        -1.19015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29721830     iterations=    10 aa     -1.67335         2.52973        0.157829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17595558     iterations=     8 aa      2.26813       -0.111938        -1.86289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13764112     iterations=     8 aa     -1.06700        0.910567        0.113135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28406061     iterations=    10 aa    -0.536628        0.357247       -0.107125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77720480     iterations=    16 aa     0.515647        -2.33763        0.972555    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05106778     iterations=    17 aa     0.688258E-01    -2.33900       -0.883642    
guidesymopt> BEST orientation guidesym value     -21.05106778     for aa     0.6882583502E-01    -2.338998585       -0.8836415014     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3902716     RMS=    0.7714638504E-02
guidesymcheck> mean and sd:         0.4342586876        0.3237739143 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4209360826        0.3134365890 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30698 E=    -121.446026404666     steps=   66 RMS= 0.53965E-02 Markov E=    -121.390271618475     t=     1863.0
guidesymopt> initial guidesym value for identity orientation=    -20.10229766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98623621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13915233     iterations=     9 aa     -2.22683        0.638054         1.98217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33513753     iterations=     7 aa    -0.155617       -0.829302         1.47078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11648553     iterations=    17 aa    -0.826301E-01   -0.147921         2.20251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98623621     iterations=    12 aa      1.64466        -1.44001        0.486765E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98623621     iterations=     8 aa      1.20776        -1.84126       -0.300632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20303204     iterations=     6 aa     -1.46566        0.387929       -0.671365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66623362     iterations=    15 aa     0.416013        0.971012        0.785115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63045492     iterations=    24 aa    -0.318026        -1.06254        -1.67091    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98623621     iterations=    10 aa     0.883770         1.09705        -2.71771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11526894     iterations=     9 aa     -1.65114        0.844551       -0.266618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11526894     iterations=    12 aa      1.28061       -0.211764        0.201537    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07930338     iterations=    18 aa     0.736191       -0.581370         1.77875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98943359     iterations=     8 aa     0.604868        0.148541        0.202559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09263489     iterations=     8 aa      1.32580         1.07397        -1.59830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12785275     iterations=    15 aa      3.18906       -0.241016E-01    0.935341E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07930338     iterations=    11 aa    -0.738485       -0.548772        -1.66217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70536610     iterations=    12 aa    -0.347058         1.04358         1.83338    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98623621     iterations=    26 aa    -0.958052        0.247363        0.866705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23504575     iterations=    14 aa      1.22029         1.25689         1.30864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18408761     iterations=     9 aa     0.997600         2.25309        0.177802E-01
guidesymopt> BEST orientation guidesym value     -20.98623621     for aa    -0.6002465172E-01     1.053594227        -1.448289985     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4460264     RMS=    0.5396481756E-02
guidesymcheck> mean and sd:         0.4342224646        0.3403205593 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4389609084        0.3431708692 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30699 E=    -120.003259840325     steps=   77 RMS= 0.67690E-02 Markov E=    -121.446026404666     t=     1863.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30700 E=    -121.221241613678     steps=   90 RMS= 0.76437E-02 Markov E=    -121.446026404666     t=     1863.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30701 E=    -120.471769612450     steps=  113 RMS= 0.74849E-02 Markov E=    -121.446026404666     t=     1863.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30702 E=    -120.889253875455     steps=   84 RMS= 0.70948E-02 Markov E=    -121.446026404666     t=     1863.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30703 E=    -121.445121593726     steps=   68 RMS= 0.67619E-02 Markov E=    -121.446026404666     t=     1863.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30704 E=    -121.198613549615     steps=   69 RMS= 0.76756E-02 Markov E=    -121.445121593726     t=     1863.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26273096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64027764    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34865595     iterations=    11 aa     -1.39252        0.457949        -1.75664    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83153500     iterations=    13 aa     0.802142        0.642002       -0.146204    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88187614     iterations=    21 aa     -1.62542        -2.19501        -1.40120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64027764     iterations=     8 aa      1.09605        0.153406         1.58338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49613420     iterations=    12 aa    -0.191777        -1.03769        -2.33877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34865595     iterations=    12 aa    -0.999010       -0.745451       -0.133974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73794748     iterations=    24 aa    -0.259714E-01    -2.29911       -0.584340    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78631628     iterations=    13 aa     -2.05461         1.13161        -1.27676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50224377     iterations=    12 aa    -0.635701        0.775470        -2.87591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83153500     iterations=    13 aa    -0.124614         1.16722         1.65956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37001543     iterations=     8 aa     0.253481       -0.217843        -2.03440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37001543     iterations=    11 aa      3.38785        0.424346        0.907360E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73794748     iterations=    26 aa     0.815898        0.872954        -2.34627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06190259     iterations=     8 aa    -0.523233         2.81058       -0.933070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20112444     iterations=    15 aa     -1.23343         1.12583        -1.94642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54316630     iterations=    11 aa    -0.977139        -1.41315         1.89512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37001543     iterations=     8 aa     -1.81031         2.42445       -0.402435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64027764     iterations=    11 aa    -0.128444        -1.12706        -1.73094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50224377     iterations=    25 aa      1.51643         1.97107        0.238587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25934132     iterations=    12 aa      1.59728       -0.555425       -0.816274    
guidesymopt> BEST orientation guidesym value     -20.88187614     for aa     -1.625418592        -2.195006746        -1.401199044     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1986135     RMS=    0.7675622942E-02
guidesymcheck> mean and sd:         0.5139385232        0.4435331488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.3516698096        2.3516698096       -3.7913037570
guidesymcheck> mean and sd:         0.4860153200        0.3853297128 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30705 E=    -120.122948705539     steps=   72 RMS= 0.65409E-02 Markov E=    -121.198613549615     t=     1863.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30706 E=    -121.248877252981     steps=  122 RMS= 0.69617E-02 Markov E=    -121.198613549615     t=     1863.5
guidesymopt> initial guidesym value for identity orientation=    -20.51684784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11663304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82989670     iterations=    23 aa      1.05526       -0.764709E-01     1.29518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92743939     iterations=    13 aa    -0.401247         1.23683         1.89445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64211297     iterations=    11 aa     0.385947       -0.171478        -1.74446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56669342     iterations=     6 aa     0.315340        0.560947        -2.27942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86400007     iterations=     7 aa     -2.45134       -0.714374         1.25308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64211297     iterations=     9 aa    -0.259791        0.516445         3.08930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77101953     iterations=    11 aa     -1.14619        -1.18100         1.67065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75310176     iterations=    19 aa     -1.59317         1.54866       -0.391740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64211297     iterations=    15 aa     -2.23351         1.93857       -0.511756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60948541     iterations=    11 aa     -1.77555         2.05956        0.857099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51181477     iterations=    10 aa     0.793164        -1.31720        0.496786    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11663304     iterations=    10 aa      1.54858        -1.58070        0.237677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92743939     iterations=     7 aa    -0.798822        -1.92861        0.450176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86400007     iterations=     9 aa     0.104888       -0.990160       -0.930620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86400007     iterations=    12 aa      2.71729         1.18466        -1.50588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56076584     iterations=    13 aa    -0.550913E-01   -0.102525E-01    -1.92589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92743939     iterations=    10 aa     0.596129        0.912990        0.323996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92743939     iterations=     5 aa     -1.60959        -1.28718       -0.170546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60528253     iterations=    14 aa     0.230599E-01   -0.802058        0.695190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92743939     iterations=    18 aa      1.10822        0.271851        -1.02419    
guidesymopt> BEST orientation guidesym value     -21.11663304     for aa     0.3952998266         1.005765879        -1.715585582     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2488773     RMS=    0.6961673488E-02
guidesymcheck> mean and sd:         0.4643920144        0.3850451670 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7447196218        1.7447196218       -3.8121746765
       2        1.9386234930        1.9386234930       -3.7486572865
guidesymcheck> suggest replacing atom        2 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30707 E=     -119.7306270172 steps=   82 RMS= 0.73529E-02                               t=     1863.6
guidesymcheck> suggest replacing atom       63 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30708 E=     -119.2953098441 steps=   90 RMS= 0.75250E-02                               t=     1863.6
guidesymcheck> mean and sd:         0.4705281768        0.3936037095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0478866645        3.9865101575       -3.6415646451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30709 E=    -119.470441298842     steps=  121 RMS= 0.75916E-02 Markov E=    -121.248877252981     t=     1863.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30710 E=    -119.546200811768     steps=   86 RMS= 0.79023E-02 Markov E=    -121.248877252981     t=     1863.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30711 E=    -120.172382504504     steps=  107 RMS= 0.63734E-02 Markov E=    -121.248877252981     t=     1863.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30712 E=    -121.184098553855     steps=  106 RMS= 0.65264E-02 Markov E=    -121.248877252981     t=     1863.8
guidesymopt> initial guidesym value for identity orientation=    -20.24896075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46664213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94403275     iterations=    22 aa      1.70076        0.358530        -3.22140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50581215     iterations=    13 aa     0.390051       -0.126487E-01   -0.757076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80775111     iterations=    11 aa    -0.658976       -0.531776        0.741888E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44593033     iterations=    10 aa    -0.410013         2.78579        -1.79484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70895955     iterations=    10 aa    -0.402873       -0.953225        -2.30853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71571188     iterations=    12 aa     -1.70494        -1.31458        0.351439E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50581215     iterations=    11 aa    -0.879987        -2.73737        0.437227    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21966162     iterations=     7 aa     0.834601        -2.29089        0.495476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90087273     iterations=    11 aa      1.06761         2.25930        -1.01710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25555000     iterations=     9 aa     0.824242         1.63308       -0.461299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80775111     iterations=    10 aa    -0.669799       -0.517811        0.349786E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46664213     iterations=    16 aa     -3.13392       -0.462514        0.449560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16664725     iterations=    10 aa     -1.12077         1.32451        0.172333    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77973918     iterations=    14 aa     0.653173        0.846090        0.220726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26678332     iterations=     9 aa      1.10972        -1.59329       -0.343227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77973918     iterations=    10 aa    -0.677891         1.21494         2.26384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13569635     iterations=     7 aa     -1.63276        -1.48913        -2.06999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90087273     iterations=    17 aa     0.132455       -0.904349       -0.829077    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94403275     iterations=     9 aa     -2.53705        -1.24771        -1.45914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41347776     iterations=     7 aa     -1.63380        0.580808       -0.573194E-01
guidesymopt> BEST orientation guidesym value     -20.94403275     for aa      1.700764386        0.3585303999        -3.221397173     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1840986     RMS=    0.6526449040E-02
guidesymcheck> mean and sd:         0.4868409296        0.4016676241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8562595453        1.8562595453       -3.3446413673
guidesymcheck> mean and sd:         0.4923978469        0.3874412783 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30713 E=    -119.553420222055     steps=   99 RMS= 0.68954E-02 Markov E=    -121.184098553855     t=     1863.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30714 E=    -121.197235428499     steps=   70 RMS= 0.75098E-02 Markov E=    -121.184098553855     t=     1864.0
guidesymopt> initial guidesym value for identity orientation=    -20.33539670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46782681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77356303     iterations=    16 aa    -0.833831       -0.291539       -0.589587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26794191     iterations=    10 aa    -0.116719        0.489182       -0.866424    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77356303     iterations=    17 aa      2.13315        0.831022       -0.293839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43455895     iterations=    14 aa     0.307757        -1.55088        0.470015E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77356303     iterations=    21 aa      1.19524         1.96834        0.390274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69595602     iterations=     7 aa    -0.149863E-01   -0.989382        -1.08659    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77356303     iterations=    19 aa    -0.758213       -0.430770       -0.252452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50387862     iterations=    11 aa     0.873160        0.457588         1.92908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43455895     iterations=     9 aa    -0.588924         1.45634        0.343861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69595602     iterations=     8 aa      1.19376        0.552205         2.57432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28725876     iterations=    20 aa    -0.563778        0.658442         1.70456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65882627     iterations=    10 aa      1.19460        0.521946E-01    -1.38922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46804875     iterations=     9 aa     0.206460         2.54629        -1.25487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43455895     iterations=    14 aa     0.616026        -1.46852        0.361436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44658051     iterations=    11 aa     -2.74432       -0.304256        0.734245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22740408     iterations=    13 aa     -2.09555       -0.233222        -1.58554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52949308     iterations=     8 aa    -0.723370        -1.37599        -2.28494    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93456279     iterations=    21 aa    -0.976818E-01    0.985880       -0.838170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65902714     iterations=    11 aa    -0.985101       -0.290007       -0.999534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48712264     iterations=    10 aa     0.163420        -1.02208         2.82916    
guidesymopt> BEST orientation guidesym value     -20.93456279     for aa    -0.9768180163E-01    0.9858797757       -0.8381699376     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1972354     RMS=    0.7509832618E-02
guidesymcheck> mean and sd:         0.4995715724        0.4404958154 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.9607969107        1.9607969107       -3.3556596219
      63        2.0001805123        2.0001805123       -3.8227612490
guidesymcheck> suggest replacing atom       63 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30715 E=     -119.9785092088 steps=   54 RMS= 0.66558E-02                               t=     1864.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30716 E=     -119.6455131257 steps=   54 RMS= 0.61165E-02                               t=     1864.1
guidesymcheck> mean and sd:         0.4972870256        0.4056914191 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30717 E=    -120.028921733083     steps=   95 RMS= 0.54924E-02 Markov E=    -121.197235428499     t=     1864.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30718 E=    -120.500894104285     steps=   62 RMS= 0.57378E-02 Markov E=    -121.197235428499     t=     1864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30719 E=    -120.887000942085     steps=  103 RMS= 0.74445E-02 Markov E=    -121.197235428499     t=     1864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30720 E=    -119.188322839755     steps=   83 RMS= 0.70601E-02 Markov E=    -121.197235428499     t=     1864.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30721 E=    -120.759380645912     steps=   69 RMS= 0.74116E-02 Markov E=    -121.197235428499     t=     1864.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30722 E=    -121.242076703003     steps=  122 RMS= 0.78937E-02 Markov E=    -121.197235428499     t=     1864.4
guidesymopt> initial guidesym value for identity orientation=    -20.37964000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92881071    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93826770     iterations=    12 aa      1.02499       -0.244889         1.25566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89100570     iterations=    28 aa    -0.346172       -0.964462        -2.26623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68971506     iterations=     6 aa      1.73731       -0.325156        0.900628E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80387904     iterations=    12 aa    -0.921664       -0.386055       -0.821479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89100570     iterations=    22 aa    -0.119569       -0.935882        -1.86967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56741758     iterations=    18 aa     -1.21193         1.00719        -2.26750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92881071     iterations=    14 aa      1.19423       -0.588155E-01     1.21155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86420097     iterations=    15 aa    -0.884072         2.60327        0.904004    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93826770     iterations=    12 aa     -1.85972         1.16257        0.414351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92881071     iterations=    12 aa     0.494529E-01    -1.22761        -1.41575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51930754     iterations=     8 aa    -0.859280E-01    0.364875         2.57551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19851912     iterations=    11 aa     -2.81090       -0.733099       -0.599092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88168172     iterations=    13 aa     -1.48827        -1.44965       -0.737774E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41604710     iterations=     8 aa    -0.167407        0.482681        -1.52774    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45054018     iterations=     9 aa    -0.411872E-01   -0.570916E-01    0.516536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57692862     iterations=     8 aa      1.18148         1.28033        0.915501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57692862     iterations=     8 aa      1.23201        -1.51420        -1.59705    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09052808     iterations=    20 aa    -0.203410        0.982183       -0.640999    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09052808     iterations=    24 aa      1.44691        -1.61010        0.205707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86420097     iterations=    17 aa    -0.475623       -0.487744        0.176154    
guidesymopt> BEST orientation guidesym value     -21.09052808     for aa      1.446908155        -1.610097285        0.2057067505     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2420767     RMS=    0.7893674035E-02
guidesymcheck> mean and sd:         0.4953864829        0.4159174142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8344556954        1.8344556954       -3.8557707900
guidesymcheck> mean and sd:         0.5078636172        0.4558541453 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.9695667815        3.8040224769       -3.8557707900
       5        2.2368750827        3.8883906894       -3.4157322559
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30723 E=     -120.7268495451 steps=  120 RMS= 0.34344E-02                               t=     1864.5
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30724 E=     -121.2596862215 steps=   42 RMS= 0.77217E-02                               t=     1864.5
guidesymcheck> new minimum improves the energy from     -121.2420767     to     -121.2596862    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30725 E=    -120.749109183322     steps=   92 RMS= 0.62436E-02 Markov E=    -121.259686221466     t=     1864.6
guidesymopt> initial guidesym value for identity orientation=    -20.45536817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00867939    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14251279     iterations=    10 aa      2.46940        0.580799         1.27351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14251279     iterations=    10 aa     -1.87048        -1.82392        -1.35392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58452575     iterations=     8 aa     0.273033        -1.40493         1.86365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98667642     iterations=     8 aa      1.09087       -0.361737        0.742992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54472572     iterations=     7 aa    -0.669053        -2.80331        0.904449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81901977     iterations=    10 aa     0.211830       -0.815859         2.12714    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83498691     iterations=    13 aa      1.89721         1.11238       -0.352480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58452575     iterations=    10 aa     0.674231        -1.42565         2.25733    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14251279     iterations=    11 aa     0.615780         1.01454        -1.99912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58452575     iterations=    10 aa      2.01883        -1.07087        -1.42630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94027464     iterations=     9 aa    -0.254341         1.02694         1.51576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25717582     iterations=    12 aa    -0.661223        0.140088         2.98384    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94027464     iterations=     8 aa     0.431312        0.847285        0.209015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50346532     iterations=     6 aa      3.04900       -0.545740       -0.643461E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85745772     iterations=     9 aa     0.874379        -2.25085         1.58242    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72014481     iterations=    10 aa     -2.22738       -0.347182        -1.23671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85745772     iterations=    18 aa    -0.837990         1.46103         2.49502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53808542     iterations=     8 aa     -1.38832        0.956696         1.08220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04800882     iterations=    18 aa      2.24947         1.25962         1.22438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53808542     iterations=     7 aa      1.42407         1.22553        -1.68752    
guidesymopt> BEST orientation guidesym value     -21.14251279     for aa     0.6157798389         1.014538992        -1.999120378     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2596862     RMS=    0.6243599706E-02
guidesymcheck> mean and sd:         0.5030012829        0.4560543111 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        2.0388172308        2.0388172308       -3.8568823975
       5        2.3237568581        2.3237568581       -3.4009419089
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30726 E=     -121.2598297245 steps=   65 RMS= 0.61254E-02                               t=     1864.6
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30727 E=     -121.2595528428 steps=   46 RMS= 0.61568E-02                               t=     1864.7
guidesymcheck> mean and sd:         0.4878230129        0.4111675630 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.7748349258        3.8136521566       -3.8556173842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30728 E=    -121.164886690981     steps=  132 RMS= 0.50923E-02 Markov E=    -121.259686221466     t=     1864.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30729 E=    -121.331280400119     steps=   74 RMS= 0.77415E-02 Markov E=    -121.259686221466     t=     1864.8
guidesymopt> initial guidesym value for identity orientation=    -20.38212149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92090518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43222584     iterations=    11 aa    -0.466411         2.05839        -1.40070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39224171     iterations=     7 aa     -2.05729        0.720081        -1.82592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41734095     iterations=     8 aa     -1.11157         2.54099       -0.824575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43102413     iterations=    11 aa     0.627166        -1.47979        0.443519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50469723     iterations=    10 aa     0.211316        -1.54537       -0.257744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64718973     iterations=    11 aa     -1.36182        0.288803        0.819389E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28425903     iterations=    15 aa     0.449264         1.80705       -0.588591E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64718973     iterations=    11 aa     -1.11637        -1.22308         1.75723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84427906     iterations=    14 aa     -1.94511         1.31561        0.107681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84427906     iterations=    22 aa     0.878671        0.568534         2.38385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85109892     iterations=    15 aa     -1.45558        -1.67589       -0.136508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71532100     iterations=    10 aa      1.35963         2.32903        0.353345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85109892     iterations=    16 aa    -0.725123E-02    -2.29459        0.635136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85109892     iterations=    20 aa    -0.383971E-01    0.984701         1.16493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35463241     iterations=     6 aa     -1.60613        -1.61550        -1.81691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84427906     iterations=    17 aa    -0.828842       -0.920484        -2.94532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69013577     iterations=    14 aa     -1.71476         1.92758       -0.757427E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98606060     iterations=    12 aa     0.104832         1.04009        -1.22354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62057644     iterations=    17 aa    -0.888136        0.224382        -2.63519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85109892     iterations=    14 aa      1.75248        -1.96043         1.27070    
guidesymopt> BEST orientation guidesym value     -20.98606060     for aa     0.1048315177         1.040093210        -1.223542877     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3312804     RMS=    0.7741498816E-02
guidesymcheck> mean and sd:         0.4965963126        0.4305214441 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.9468685575        1.9468685575       -3.8463554538
       5        2.3623170946        2.3623170946       -3.3702106336
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30730 E=     -120.7256732739 steps=  134 RMS= 0.67484E-02                               t=     1864.9
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30731 E=     -121.3359965418 steps=   51 RMS= 0.63886E-02                               t=     1864.9
guidesymcheck> mean and sd:         0.5040933651        0.4153809177 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.8367961318        4.1991132264       -3.3682043540
       2        1.8550924268        3.8019609843       -3.8494643998
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30732 E=     -119.9134169778 steps=   90 RMS= 0.70843E-02                               t=     1865.0
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30733 E=     -119.9104050223 steps=   56 RMS= 0.62704E-02                               t=     1865.0
guidesymcheck> new minimum improves the energy from     -121.3312804     to     -121.3359965    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30734 E=    -119.602537597327     steps=   83 RMS= 0.63371E-02 Markov E=    -121.335996541773     t=     1865.0
guidesymopt> initial guidesym value for identity orientation=    -20.37163723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91008933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31042331     iterations=     7 aa      2.48070        -1.20425        0.264651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32558640     iterations=     9 aa     0.660367E-02     1.24376         2.28070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83309449     iterations=    10 aa     0.891660        0.245550         1.81603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84136382     iterations=    17 aa     0.302842        -2.32876        0.766770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75284958     iterations=    14 aa      2.11530         1.27025       -0.135365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40389529     iterations=     8 aa    -0.227108E-01   -0.493785E-01     1.20866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75284958     iterations=    10 aa    -0.714742       -0.762974E-01    -1.13291    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95793477     iterations=    13 aa     0.180689         1.04631        -1.35084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32558640     iterations=    18 aa     0.978724       -0.156888       -0.848550    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95793477     iterations=     8 aa    -0.658899        0.723267        0.313898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34271234     iterations=     9 aa    -0.602517        -1.88607        -1.27279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41119086     iterations=     7 aa     -2.07809         1.54577       -0.496946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35804192     iterations=     9 aa      1.78615        0.187276         2.49456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84136382     iterations=    19 aa     0.730887        0.570318       -0.576354    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95793477     iterations=    12 aa     0.387775        -2.16797       -0.444621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45699665     iterations=     9 aa     0.251117        0.920091E-01   -0.298088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84136382     iterations=    17 aa    -0.114040E-01    -2.30765        0.633361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40389529     iterations=     7 aa      2.72051         1.46636       -0.322811E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91008933     iterations=    18 aa     -2.16879       -0.977617         1.34784    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95793477     iterations=    10 aa    -0.437701E-01     1.01608       -0.962822    
guidesymopt> BEST orientation guidesym value     -20.95793477     for aa    -0.4377008717E-01     1.016079939       -0.9628218586     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3359965     RMS=    0.6337104846E-02
guidesymcheck> mean and sd:         0.4983502432        0.4300443591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.9781753919        1.9781753919       -3.8494643998
       5        2.3585968294        2.3585968294       -3.3682043540
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30735 E=     -120.5839461826 steps=  118 RMS= 0.71295E-02                               t=     1865.1
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30736 E=     -121.3335921408 steps=   47 RMS= 0.74411E-02                               t=     1865.2
guidesymcheck> mean and sd:         0.5053923409        0.4131446911 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.8243938276        3.8025692195       -3.8471538325
       5        1.8452744094        4.2038712388       -3.3647433782
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30737 E=     -119.9099405263 steps=   50 RMS= 0.62827E-02                               t=     1865.2
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30738 E=     -119.8590614720 steps=   88 RMS= 0.68436E-02                               t=     1865.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30739 E=    -120.038068886642     steps=  101 RMS= 0.67843E-02 Markov E=    -121.335996541773     t=     1865.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30740 E=    -120.477013035148     steps=   94 RMS= 0.72949E-02 Markov E=    -121.335996541773     t=     1865.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30741 E=    -120.572875439942     steps=   70 RMS= 0.60116E-02 Markov E=    -121.335996541773     t=     1865.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30742 E=    -121.335506680372     steps=   97 RMS= 0.71873E-02 Markov E=    -121.335996541773     t=     1865.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30743 E=    -120.348943966941     steps=   73 RMS= 0.61624E-02 Markov E=    -121.335506680372     t=     1865.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30744 E=    -120.028395261863     steps=   99 RMS= 0.63988E-02 Markov E=    -121.335506680372     t=     1865.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30745 E=    -121.332011072294     steps=   79 RMS= 0.76353E-02 Markov E=    -121.335506680372     t=     1865.6
guidesymopt> initial guidesym value for identity orientation=    -20.36682415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90671871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75850125     iterations=     8 aa    -0.197355       -0.690383         1.13028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85651527     iterations=     9 aa      1.15813       -0.644848        -2.67919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20033417     iterations=     9 aa      1.03831        0.874576         1.01109    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90671871     iterations=     9 aa    -0.247739        -1.29698        -1.79000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41394450     iterations=    15 aa     0.464077E-01   -0.801844E-01     3.13025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85651527     iterations=    10 aa     -1.03286        0.831247         2.67979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45397336     iterations=    13 aa     -1.23875       -0.811219        0.623166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41394450     iterations=    14 aa      2.10690         2.25316        0.260445E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85651527     iterations=    24 aa    -0.514604        0.978686         1.97516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85671799     iterations=    10 aa    -0.116842       -0.933165        -1.85621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85651527     iterations=     6 aa     -2.28994         1.70691        -1.40640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50631163     iterations=     6 aa     -1.38848        0.955801         1.01932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85651527     iterations=     6 aa    -0.565847        0.970840         2.05247    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90671871     iterations=     8 aa     -1.90085        0.763586        0.450211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44688113     iterations=     8 aa     0.127313        0.257315         1.26454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24790518     iterations=    10 aa     0.836818         1.33561       -0.588693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50631163     iterations=    14 aa     0.851220        -1.31850        0.422097    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90671871     iterations=    14 aa     0.192244         2.21328        -1.10997    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97871003     iterations=    10 aa      1.90170        -1.13654        0.521695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85651527     iterations=    16 aa     -2.39423       -0.223922       -0.917062    
guidesymopt> BEST orientation guidesym value     -20.97871003     for aa      1.901699683        -1.136544457        0.5216948989     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3320111     RMS=    0.7635304025E-02
guidesymcheck> mean and sd:         0.5042974441        0.4147757615 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.7893775252        1.7893775252       -3.8465245849
       5        1.8926129258        1.8926129258       -3.3650616371
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30746 E=     -119.9103902289 steps=   54 RMS= 0.55081E-02                               t=     1865.7
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30747 E=     -119.8589011375 steps=   81 RMS= 0.58192E-02                               t=     1865.7
guidesymcheck> mean and sd:         0.4978294940        0.4325273720 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.9763823666        3.7657598918       -3.0118362177
       5        2.4090878980        4.3017008238       -3.4271607487
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30748 E=     -121.3315353020 steps=   77 RMS= 0.75648E-02                               t=     1865.8
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30749 E=     -121.3308866961 steps=   44 RMS= 0.76907E-02                               t=     1865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30750 E=    -121.332528455497     steps=   59 RMS= 0.72872E-02 Markov E=    -121.332011072294     t=     1865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30751 E=    -121.334948539407     steps=   51 RMS= 0.51643E-02 Markov E=    -121.332528455497     t=     1865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30752 E=    -119.977359144850     steps=   70 RMS= 0.78190E-02 Markov E=    -121.334948539407     t=     1865.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30753 E=    -120.326065912561     steps=  101 RMS= 0.76173E-02 Markov E=    -121.334948539407     t=     1865.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30754 E=    -120.483240707243     steps=   84 RMS= 0.62148E-02 Markov E=    -121.334948539407     t=     1866.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30755 E=    -121.335085922154     steps=   63 RMS= 0.77889E-02 Markov E=    -121.334948539407     t=     1866.0
guidesymopt> initial guidesym value for identity orientation=    -20.37624352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90250521    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90750643     iterations=     9 aa      1.90628         2.01786         1.39856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63163553     iterations=    10 aa    -0.518015        -1.94036         2.40580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70791017     iterations=    15 aa      1.30323       -0.287411        -1.29249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47932940     iterations=     7 aa    -0.435679         1.52545       -0.295066E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83584739     iterations=    13 aa    -0.907723        -2.03477        0.196644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51606340     iterations=    13 aa     -1.21332       -0.240563       -0.807942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89447575     iterations=    10 aa      2.88789         1.05316        -1.59959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83584739     iterations=    19 aa    -0.140410        -2.28158        0.579945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70791017     iterations=    11 aa      1.15485        -1.08236        -2.15899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36377165     iterations=     8 aa     -2.28397        0.342962         1.59214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63163553     iterations=    10 aa     -1.18953        0.758451       -0.518365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33381495     iterations=     8 aa      2.02977         1.99326        0.983479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19730212     iterations=    17 aa      1.23401        -1.44414         2.03600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40551053     iterations=     8 aa     0.194078        0.838123         2.57755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63163553     iterations=    14 aa    -0.949950        -1.47585         1.99842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33420765     iterations=     9 aa     0.733631        -1.62879       -0.264399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63163553     iterations=    11 aa      1.69330        0.764627        0.975241    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96303402     iterations=    10 aa     -2.97492       -0.753037        -1.54407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43784972     iterations=    13 aa      2.65405       -0.476448        0.175439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74837430     iterations=    13 aa    -0.676910       -0.678482       -0.101947    
guidesymopt> BEST orientation guidesym value     -20.96303402     for aa     -2.974917240       -0.7530372030        -1.544068451     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3350859     RMS=    0.7788899019E-02
guidesymcheck> mean and sd:         0.5055888927        0.4141644615 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.8384748566        1.8384748566       -3.3644678498
       2        1.8466589168        1.8466589168       -3.8498149501
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30756 E=     -119.8586976988 steps=   86 RMS= 0.64187E-02                               t=     1866.1
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30757 E=     -119.9104684342 steps=   51 RMS= 0.53083E-02                               t=     1866.1
guidesymcheck> mean and sd:         0.4979110223        0.4300752514 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.9644552378        3.8111141546       -3.8415932545
       5        2.3482893278        4.1867641844       -3.0867018220
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30758 E=     -120.1155632024 steps=   91 RMS= 0.76767E-02                               t=     1866.2
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30759 E=     -121.3317446472 steps=   41 RMS= 0.74765E-02                               t=     1866.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30760 E=    -121.331817325005     steps=   49 RMS= 0.70705E-02 Markov E=    -121.335085922154     t=     1866.2
guidesymopt> initial guidesym value for identity orientation=    -20.38627518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94679614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94679614     iterations=    13 aa    -0.625581        -1.24580        -2.21723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41808409     iterations=     7 aa     0.736566         3.01562        0.543081E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63073904     iterations=     9 aa     -2.40584         1.58716        0.975963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43187027     iterations=    10 aa     0.431792         2.35425        -1.81975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41913559     iterations=     7 aa     -1.07025         1.41250        -1.78350    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94679614     iterations=    16 aa      2.72243         1.34391        -1.71547    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98924408     iterations=     8 aa    -0.939782        0.417875         1.07222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63073904     iterations=    14 aa    -0.116206       -0.656957        0.491973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83662542     iterations=    12 aa    -0.118851         2.49191       -0.767795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27970716     iterations=     9 aa      2.05585         1.02619       -0.884380    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92092929     iterations=    12 aa      2.24695         1.23767         1.21435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46497215     iterations=     9 aa     0.280111       -0.878382E-02    -1.06077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43187027     iterations=     8 aa      1.19179       -0.542708       -0.230044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94679614     iterations=    13 aa     0.876946       -0.636474        0.258408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77156990     iterations=    11 aa     0.284892       -0.817804         2.29250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54473930     iterations=    13 aa    -0.660195        -1.02667        0.587020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77156990     iterations=     8 aa      1.74270         1.74342        0.721393E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46497215     iterations=    14 aa     -2.66558        -1.07956       -0.453240E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43187027     iterations=    15 aa      1.32780        0.243518        0.805313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41780815     iterations=     8 aa     0.632163        0.166575E-01    0.547348E-01
guidesymopt> BEST orientation guidesym value     -20.98924408     for aa    -0.9397819916        0.4178753318         1.072221875     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3318173     RMS=    0.7070508101E-02
guidesymcheck> mean and sd:         0.4968689122        0.4312821395 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.9449550874        1.9449550874       -3.8452854276
       5        2.3708637553        2.3708637553       -3.3697281371
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30761 E=     -120.3696177687 steps=  143 RMS= 0.44302E-02                               t=     1866.3
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30762 E=     -121.3347834513 steps=   47 RMS= 0.73033E-02                               t=     1866.4
guidesymcheck> mean and sd:         0.5030539729        0.4132829846 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.8293330070        3.7742880944       -3.8468421040
       5        1.8443633308        4.2152270861       -3.3644641953
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30763 E=     -119.9105849862 steps=   54 RMS= 0.54678E-02                               t=     1866.4
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30764 E=     -119.8586307206 steps=   87 RMS= 0.76411E-02                               t=     1866.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30765 E=    -118.970757130276     steps=   98 RMS= 0.68932E-02 Markov E=    -121.331817325005     t=     1866.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30766 E=    -118.771709815216     steps=  132 RMS= 0.78696E-02 Markov E=    -121.331817325005     t=     1866.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30767 E=    -121.243143464981     steps=  103 RMS= 0.56676E-02 Markov E=    -121.331817325005     t=     1866.7
guidesymopt> initial guidesym value for identity orientation=    -20.39863417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95572839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81945509     iterations=    11 aa     -1.20965        0.830156         2.74010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81945509     iterations=    13 aa    -0.964142        -1.93495        0.138793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71156838     iterations=    10 aa     0.318171E-01    -2.24108        -1.71165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34726648     iterations=     7 aa    -0.214922        -1.23141       -0.462764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33710441     iterations=    18 aa     -1.78979        0.320619        -2.50230    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82994042     iterations=    18 aa      1.17574        0.930023E-01    -1.38254    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95572839     iterations=     7 aa      1.81749         1.98641        -1.54519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32452302     iterations=    12 aa     0.909477         1.33837       -0.246638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82994042     iterations=    31 aa      1.23827       -0.153281        -1.73368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82994042     iterations=    23 aa      1.18055        0.781814E-01    -1.40500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48092836     iterations=    10 aa      1.97553        0.571403        -2.11399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81706668     iterations=     8 aa     0.876879        0.520203         2.28834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81492043     iterations=     8 aa     -1.11274         2.25885         1.21981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81706668     iterations=    16 aa     0.662935       -0.439083        0.197467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71106037     iterations=    12 aa     0.591690        -2.25393         1.53110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86029689     iterations=    13 aa    -0.199837       -0.696521         1.14092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33710441     iterations=    11 aa     -1.32647         1.60209         1.18221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81706668     iterations=    27 aa     0.316176       -0.761727       -0.922746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86029689     iterations=     7 aa      2.54067        0.113669       -0.549119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86029689     iterations=    16 aa      2.47508        -1.10605       -0.867219    
guidesymopt> BEST orientation guidesym value     -20.95572839     for aa     -2.279475631       -0.3840402123         1.076282185     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2431435     RMS=    0.5667625243E-02
guidesymcheck> mean and sd:         0.4856293118        0.3581326951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5805780841        1.5805780841       -3.4599362261
guidesymcheck> mean and sd:         0.4853291896        0.3842128144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.2749238860        2.4551190389       -3.6218402090
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30768 E=    -119.827542516769     steps=  136 RMS= 0.67148E-02 Markov E=    -121.243143464981     t=     1866.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30769 E=    -119.918817297693     steps=   93 RMS= 0.66795E-02 Markov E=    -121.243143464981     t=     1866.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30770 E=    -119.521347720797     steps=  119 RMS= 0.70225E-02 Markov E=    -121.243143464981     t=     1866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30771 E=    -120.202206507801     steps=  104 RMS= 0.71049E-02 Markov E=    -121.243143464981     t=     1867.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30772 E=    -121.324021133742     steps=   67 RMS= 0.71913E-02 Markov E=    -121.243143464981     t=     1867.0
guidesymopt> initial guidesym value for identity orientation=    -20.02523444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75861783    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39686515     iterations=    13 aa     0.987290        -2.58752       -0.414049    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18939584     iterations=    15 aa     -2.30602       -0.902894         1.24736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29385233     iterations=    10 aa    -0.452388         1.83872        0.249845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75861783     iterations=    12 aa     -1.91899         2.10234        -1.49640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39686515     iterations=     9 aa      2.71327        0.536667        0.405441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29385233     iterations=     8 aa     0.997134       -0.937444         1.29599    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18939584     iterations=    12 aa     -2.27066        0.123516        0.845427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39686515     iterations=     8 aa     0.256161        -2.82989       -0.543028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72344099     iterations=    15 aa     0.565453        -2.27523         1.55747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68309562     iterations=     9 aa     0.699648        -1.99846        0.882244    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18939584     iterations=     9 aa     -2.31958       -0.788930         1.20961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39686515     iterations=    13 aa      2.36603        -1.28028        0.747686E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35143986     iterations=     6 aa     -1.52842        0.460379E-01     1.12213    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18939584     iterations=    13 aa     0.151640        -1.05005        -1.13492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37408473     iterations=    16 aa      1.43533       -0.449251       -0.783824E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18939584     iterations=    11 aa      1.04911       -0.177383         1.16090    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18939584     iterations=    13 aa     -1.24601       -0.987810        -2.90286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68309562     iterations=    10 aa     0.836263        0.823373       -0.751782    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18939584     iterations=    11 aa     -1.13492        -1.02664        -2.80543    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18939584     iterations=    17 aa    -0.214911        -1.13342        -1.72535    
guidesymopt> BEST orientation guidesym value     -21.18939584     for aa     0.1516397778        -1.050053634        -1.134922118     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3240211     RMS=    0.7191266572E-02
guidesymcheck> mean and sd:         0.4383297117        0.3302973212 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482827287        0.3779656504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6997836374        2.0037212847       -3.1502773630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30773 E=    -120.369026828423     steps=   93 RMS= 0.62974E-02 Markov E=    -121.324021133742     t=     1867.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30774 E=    -121.324434271875     steps=   60 RMS= 0.60881E-02 Markov E=    -121.324021133742     t=     1867.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30775 E=    -119.123741188038     steps=   87 RMS= 0.71469E-02 Markov E=    -121.324434271875     t=     1867.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30776 E=    -121.324259134589     steps=   47 RMS= 0.78089E-02 Markov E=    -121.324434271875     t=     1867.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30777 E=    -120.853831491644     steps=   62 RMS= 0.74939E-02 Markov E=    -121.324259134589     t=     1867.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30778 E=    -121.126769764904     steps=   74 RMS= 0.68269E-02 Markov E=    -121.324259134589     t=     1867.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30779 E=    -121.366108588672     steps=   67 RMS= 0.48583E-02 Markov E=    -121.324259134589     t=     1867.3
guidesymopt> initial guidesym value for identity orientation=    -20.02561166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70290541    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70290541     iterations=    19 aa     0.672053        0.619732       -0.299740    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74315523     iterations=    18 aa     0.162074        -1.06683         1.62427    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87945955     iterations=    13 aa     0.815998        0.757484         2.57866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00919170     iterations=     8 aa      3.06404        0.322964       -0.599069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31233831     iterations=    17 aa     -2.84944        0.279110       -0.278737    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40550748     iterations=     7 aa      1.41156       -0.527948       -0.170779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40550748     iterations=     6 aa     -1.61020       -0.609971        0.928213    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87945955     iterations=    10 aa     0.347912       -0.760338       -0.943942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59815082     iterations=    15 aa    -0.303769         1.18582         1.08406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70290541     iterations=    10 aa    -0.565619        -2.19762        0.445606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28320463     iterations=    14 aa    -0.485231        0.739399E-02     1.77876    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31233831     iterations=     8 aa     -2.77996       -0.522097       -0.158536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39855295     iterations=    12 aa     -1.07686         1.34507        -1.70406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43107275     iterations=    10 aa    -0.329822       -0.404917        0.858665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17595111     iterations=    15 aa     -1.83376        0.240300        -2.42575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39855295     iterations=     8 aa    -0.258037         2.14270        -2.41444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70290541     iterations=    29 aa      2.25897        -1.71210         1.38734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74315523     iterations=    13 aa     0.709374        -1.05513         2.39568    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07468122     iterations=    13 aa     -1.95809        0.926641        0.407789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00919170     iterations=     6 aa    -0.324209E-01   -0.384829       -0.358541    
guidesymopt> BEST orientation guidesym value     -21.07468122     for aa     -1.958085141        0.9266413482        0.4077887656     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3661086     RMS=    0.4858343418E-02
guidesymcheck> mean and sd:         0.4693012729        0.3839776870 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.6223198792        1.6223198792       -3.1570479731
      42        1.6892587979        1.6892587979       -3.3065123893
guidesymcheck> suggest replacing atom       42 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30780 E=     -119.7417978996 steps=   47 RMS= 0.72396E-02                               t=     1867.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30781 E=     -120.6901469756 steps=   56 RMS= 0.73696E-02                               t=     1867.4
guidesymcheck> mean and sd:         0.4541755778        0.3309978926 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30782 E=    -119.295371857115     steps=  186 RMS= 0.75246E-02 Markov E=    -121.366108588672     t=     1867.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30783 E=    -121.366332216778     steps=   70 RMS= 0.40554E-02 Markov E=    -121.366108588672     t=     1867.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30784 E=    -120.877788290563     steps=   70 RMS= 0.76697E-02 Markov E=    -121.366332216778     t=     1867.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30785 E=    -120.886752913823     steps=  105 RMS= 0.77956E-02 Markov E=    -121.366332216778     t=     1867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30786 E=    -121.324361915771     steps=   80 RMS= 0.68812E-02 Markov E=    -121.366332216778     t=     1867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30787 E=    -120.458182725171     steps=  119 RMS= 0.70343E-02 Markov E=    -121.366332216778     t=     1867.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30788 E=    -121.247217340357     steps=   70 RMS= 0.50710E-02 Markov E=    -121.366332216778     t=     1867.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30789 E=    -121.365452811734     steps=   70 RMS= 0.66993E-02 Markov E=    -121.366332216778     t=     1867.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30790 E=    -121.365983914109     steps=   68 RMS= 0.68063E-02 Markov E=    -121.365452811734     t=     1867.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30791 E=    -118.398003061096     steps=  133 RMS= 0.68865E-02 Markov E=    -121.365983914109     t=     1868.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30792 E=    -121.365624870297     steps=   64 RMS= 0.74329E-02 Markov E=    -121.365983914109     t=     1868.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30793 E=    -119.783737930117     steps=   94 RMS= 0.70244E-02 Markov E=    -121.365624870297     t=     1868.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30794 E=    -120.180135445880     steps=  134 RMS= 0.78834E-02 Markov E=    -121.365624870297     t=     1868.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30795 E=    -120.237267771177     steps=   73 RMS= 0.60328E-02 Markov E=    -121.365624870297     t=     1868.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30796 E=    -120.364962285289     steps=   75 RMS= 0.57795E-02 Markov E=    -121.365624870297     t=     1868.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30797 E=    -119.491403535284     steps=   58 RMS= 0.70219E-02 Markov E=    -121.365624870297     t=     1868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30798 E=    -121.365781514122     steps=   58 RMS= 0.61469E-02 Markov E=    -121.365624870297     t=     1868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30799 E=    -120.007082625365     steps=   57 RMS= 0.69836E-02 Markov E=    -121.365781514122     t=     1868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30800 E=    -120.841767967126     steps=  109 RMS= 0.53412E-02 Markov E=    -121.365781514122     t=     1868.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30801 E=    -119.582601475213     steps=  158 RMS= 0.73622E-02 Markov E=    -121.365781514122     t=     1868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30802 E=    -120.997842281358     steps=   88 RMS= 0.75317E-02 Markov E=    -121.365781514122     t=     1868.5
guidesymopt> initial guidesym value for identity orientation=    -20.23367135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93013560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79521897     iterations=    15 aa     -2.01311        0.724426        -1.11718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82599769     iterations=    15 aa     -1.05783       -0.626996         2.51926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31571590     iterations=    11 aa     -2.04639         1.43848         1.36708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93013560     iterations=    12 aa      2.37752       -0.898936        -1.19098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37208609     iterations=    11 aa     -1.28204         1.38254         1.55385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79521897     iterations=     9 aa      1.25570       -0.504417        -1.59036    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79521897     iterations=    15 aa     -1.99893        0.813879        -1.16427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76081951     iterations=    14 aa     -2.24185         1.16024        -1.21486    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93013560     iterations=    16 aa    -0.705545         2.35147         1.06258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60965413     iterations=    18 aa    -0.466017       -0.970474        -2.66097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47908527     iterations=    10 aa     0.878286E-03     2.15550         1.23670    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99551660     iterations=    16 aa     -2.30466       -0.297168         1.20498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47908527     iterations=     9 aa     0.481579        -1.49231         2.16284    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93013560     iterations=    19 aa    -0.943109E-01   -0.993505         1.19072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48175463     iterations=     9 aa    -0.800509         2.48038       -0.230271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60965413     iterations=    11 aa     0.811376        0.469999         2.10735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65448951     iterations=    14 aa     0.731101        -2.15757        0.933300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93013560     iterations=    13 aa     0.526350        -1.05866         2.18645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44705961     iterations=     9 aa     -1.89518         1.56569       -0.373384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74017360     iterations=    15 aa      2.28683        -2.15854        -1.00418    
guidesymopt> BEST orientation guidesym value     -20.99551660     for aa     -2.304660069       -0.2971680502         1.204976929     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9978423     RMS=    0.7531659260E-02
guidesymcheck> mean and sd:         0.4629392886        0.3417210910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9608675317        1.9608675317       -3.9402394802
guidesymcheck> mean and sd:         0.4326674137        0.2677969186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.2845076761        1.9368869570       -3.5485161630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30803 E=    -119.496477725339     steps=   97 RMS= 0.66665E-02 Markov E=    -120.997842281358     t=     1868.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30804 E=    -120.998493218977     steps=   68 RMS= 0.77821E-02 Markov E=    -120.997842281358     t=     1868.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30805 E=    -120.883126082730     steps=   75 RMS= 0.47586E-02 Markov E=    -120.998493218977     t=     1868.7
guidesymopt> initial guidesym value for identity orientation=    -20.23591151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59685159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23289560     iterations=    10 aa     0.340588        -2.76668       -0.293518    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71172267     iterations=    22 aa     -1.19822       -0.294269         2.19681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53515967     iterations=    15 aa     -1.94434         1.28253       -0.522233E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60742905     iterations=    10 aa     0.783610        0.853163        0.549937    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70799930     iterations=    16 aa    -0.487472         2.74017        0.674833    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86422587     iterations=     8 aa     -1.04843        -1.97172        0.307047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34713412     iterations=     9 aa      1.52703         1.42544        -1.12623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70799930     iterations=    11 aa     -2.66172         1.73623        0.860686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18277226     iterations=     6 aa     -1.40876        0.999405       -0.905468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45930501     iterations=     8 aa      1.89820        0.575481       -0.430826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64193037     iterations=    10 aa     -1.89677        -1.07776       -0.563570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76644412     iterations=    11 aa      2.26422        -1.42872        -1.30899    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86422587     iterations=    10 aa    -0.754133E-01     1.03391         1.54742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23738067     iterations=    11 aa     0.322474        -1.85212        -1.03853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56957386     iterations=     7 aa     0.214622        0.997016        -2.06484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71172267     iterations=    11 aa    -0.836755        0.538730        0.743652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34713412     iterations=    14 aa      1.78328        0.183449E-01     2.51643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59383528     iterations=     6 aa     -2.67143       -0.615613        0.694873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70799930     iterations=    12 aa    -0.627722         2.73066        0.698620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70799930     iterations=    25 aa     -2.97471         1.34663        0.835109    
guidesymopt> BEST orientation guidesym value     -20.86422587     for aa     -1.048425512        -1.971722375        0.3070466817     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8831261     RMS=    0.4758551550E-02
guidesymcheck> mean and sd:         0.4761320763        0.3309018233 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4958105043        0.3838616852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8435423247        2.3705906549       -3.3174274032
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30806 E=    -120.734471548310     steps=   97 RMS= 0.74125E-02 Markov E=    -120.883126082730     t=     1868.8
guidesymopt> initial guidesym value for identity orientation=    -20.43701866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87782473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41888828     iterations=    10 aa    -0.410401       -0.925372E-01     1.39823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65925233     iterations=     8 aa      1.99804         1.20099        -1.57998    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00032054     iterations=    20 aa    -0.758573       -0.503225       -0.456034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87782473     iterations=     9 aa     0.904754E-01   -0.800123         1.99683    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00032054     iterations=    16 aa     -1.03553        0.123172        -1.75098    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67303749     iterations=     9 aa      1.96631        0.690358        0.746155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93576023     iterations=    23 aa     0.371706        0.964937        -1.97159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61699046     iterations=    10 aa     -1.22056         1.42121         1.21846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87143730     iterations=     7 aa      2.24711         1.42683       -0.606523E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06474987     iterations=     6 aa    -0.364342        -1.21638        -1.95335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87143730     iterations=    10 aa      1.50277        -2.74081       -0.757446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87782473     iterations=    10 aa     0.577250         2.50433        0.580886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03454255     iterations=    15 aa      1.11346       -0.214910         1.26043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87782473     iterations=    14 aa     0.424703E-01   -0.787687         1.88609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00032054     iterations=    18 aa    -0.600479       -0.672753        0.212331E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44329295     iterations=     7 aa     0.224820         1.91834         1.41307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44329295     iterations=     7 aa    -0.700618        -1.35318         1.01161    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06474987     iterations=    14 aa     -2.03121        0.669314        0.534093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67331510     iterations=     8 aa     -1.47175       -0.610730E-01    0.546477    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30126839     iterations=    12 aa     0.501912        0.845591        0.532790    
guidesymopt> BEST orientation guidesym value     -21.30126839     for aa     0.5019122912        0.8455910577        0.5327899701     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7344715     RMS=    0.7412530722E-02
guidesymcheck> mean and sd:         0.4576547484        0.3513233145 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4785070642        0.3748181689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.7711154165        1.9526318842       -3.1948027718
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30807 E=    -119.783669464658     steps=  111 RMS= 0.76174E-02 Markov E=    -120.734471548310     t=     1868.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30808 E=    -118.817880605943     steps=  109 RMS= 0.69903E-02 Markov E=    -120.734471548310     t=     1869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30809 E=    -120.058698252930     steps=  125 RMS= 0.72956E-02 Markov E=    -120.734471548310     t=     1869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30810 E=    -120.203144799499     steps=  125 RMS= 0.68197E-02 Markov E=    -120.734471548310     t=     1869.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30811 E=    -120.087329032818     steps=   85 RMS= 0.56060E-02 Markov E=    -120.734471548310     t=     1869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30812 E=    -120.734058972253     steps=   71 RMS= 0.57913E-02 Markov E=    -120.734471548310     t=     1869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30813 E=    -120.267388971079     steps=   63 RMS= 0.46981E-02 Markov E=    -120.734058972253     t=     1869.2
guidesymopt> initial guidesym value for identity orientation=    -20.17133441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76507981    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28299040     iterations=    11 aa     -1.41992        0.570518       -0.674507    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76507981     iterations=    24 aa     0.706450         2.21669        0.653073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45922648     iterations=     6 aa    -0.813427        -1.21959         2.15123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31480271     iterations=     7 aa    -0.303591         1.16650        0.495974    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78652814     iterations=    13 aa      2.35291        -1.24708       -0.871201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76507981     iterations=    13 aa    -0.879499       -0.265652       -0.651042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48003391     iterations=    10 aa     -2.26469        0.221550        -1.43771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45267902     iterations=    10 aa     -1.25225        -1.32533         1.70416    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83691092     iterations=    11 aa     -2.05444        -1.54940         1.51299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43411509     iterations=    10 aa      1.52068       -0.996886        0.433609    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94448311     iterations=    18 aa     -2.11604       -0.714448       -0.467956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28299040     iterations=     8 aa      1.51514       -0.790843       -0.784083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24595810     iterations=    10 aa      2.99903        0.407971        0.226903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83691092     iterations=    10 aa     0.695400       -0.819730       -0.173493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78652814     iterations=    12 aa    -0.598133       -0.391989        0.151816E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78652814     iterations=    15 aa    -0.772628        0.319679        -1.84811    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76507981     iterations=    17 aa    -0.400257         2.48109         1.07654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83691092     iterations=    16 aa     -1.20276         1.69174       -0.223109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61590179     iterations=    13 aa     0.911846        -2.08462       -0.288588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67538537     iterations=    14 aa     0.884536       -0.563014E-01     1.17695    
guidesymopt> BEST orientation guidesym value     -20.94448311     for aa     -2.116036585       -0.7144478247       -0.4679563218     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2673890     RMS=    0.4698132435E-02
guidesymcheck> mean and sd:         0.4920596801        0.3623597422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6730839890        1.6730839890       -3.2318920058
guidesymcheck> mean and sd:         0.5015855789        0.4124718446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2612786960        2.6298844151       -3.6284707387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30814 E=    -119.796344633114     steps=   80 RMS= 0.57563E-02 Markov E=    -120.267388971079     t=     1869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30815 E=    -119.936080623716     steps=  109 RMS= 0.76561E-02 Markov E=    -120.267388971079     t=     1869.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30816 E=    -119.940741024239     steps=  119 RMS= 0.66088E-02 Markov E=    -120.267388971079     t=     1869.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30817 E=    -119.713519361927     steps=   96 RMS= 0.63104E-02 Markov E=    -120.267388971079     t=     1869.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30818 E=    -120.290825130692     steps=   75 RMS= 0.78714E-02 Markov E=    -120.267388971079     t=     1869.6
guidesymopt> initial guidesym value for identity orientation=    -20.22724784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75599121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53761340     iterations=    20 aa     0.253998        -1.21177        0.137116E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61362267     iterations=    16 aa    -0.187368         1.29178       -0.564380    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16711149     iterations=     7 aa     -2.19590         1.33255        -1.28521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61362267     iterations=     8 aa      1.67198       -0.970506        0.782205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75599121     iterations=     8 aa    -0.639583         2.65158        0.917633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80878982     iterations=     7 aa     -1.30100         2.39202         1.28294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33023112     iterations=    14 aa    -0.702734         1.63301        -1.85582    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16711149     iterations=    12 aa      1.05725       -0.394187E-01    -1.40663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34706207     iterations=     8 aa    -0.249252        0.266663         1.70182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42321124     iterations=     9 aa      1.09666         2.77492        0.393166E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16711149     iterations=    12 aa    -0.793577         1.11613         2.60276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61362267     iterations=    11 aa     -1.44983        0.226636         1.58673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61362267     iterations=     8 aa      2.24810        0.540063         1.68104    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16711149     iterations=     8 aa    -0.697798         1.12802         2.49734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53278843     iterations=    12 aa    -0.301535        -1.10344         1.72045    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16711149     iterations=    14 aa      1.09170       -0.446057        -2.02958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98622174     iterations=    13 aa      1.20154        0.437967         1.99853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72184898     iterations=    11 aa    -0.122791       -0.561236         1.29533    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16711149     iterations=    15 aa      1.09105       -0.316040        -1.84364    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16711149     iterations=    15 aa    -0.245007         1.12544         1.91528    
guidesymopt> BEST orientation guidesym value     -21.16711149     for aa      1.057252148       -0.3941870560E-01    -1.406633349     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2908251     RMS=    0.7871432624E-02
guidesymcheck> mean and sd:         0.4669832754        0.3645758536 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.7385658721        1.7385658721       -3.3392330796
guidesymcheck> mean and sd:         0.4776908661        0.3670923088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.7509653421        2.0007082906       -3.1564302268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30819 E=    -120.449802719609     steps=   71 RMS= 0.79203E-02 Markov E=    -120.290825130692     t=     1869.6
guidesymopt> initial guidesym value for identity orientation=    -20.27867161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77083043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36843249     iterations=     9 aa     0.331275         2.21452         1.87849    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77083043     iterations=    10 aa     0.524778        -1.02934         2.23836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31037833     iterations=    14 aa      1.37855        0.431681        -1.86763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56535067     iterations=     8 aa     -1.17837        0.778905       -0.389013    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90689615     iterations=     9 aa     0.660001       -0.826270       -0.888197E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77083043     iterations=    22 aa     0.803883         2.12488        0.419423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77083043     iterations=    13 aa     -2.89446         1.21072         1.42739    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90689615     iterations=     8 aa     -2.26419        -1.01422         1.38330    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07975209     iterations=    24 aa      1.16441       -0.577249        -2.08716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49799866     iterations=    12 aa     0.223460E-01     1.89391       -0.335468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90689615     iterations=    11 aa     0.530096       -0.922243       -0.364349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77883604     iterations=    13 aa    -0.917538        0.242890         1.16142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42210272     iterations=     8 aa      2.03380       -0.851268E-01   -0.976493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77083043     iterations=    18 aa     0.125749         2.34458        0.732643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90689615     iterations=     6 aa      1.24911        0.506164         2.17727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77883604     iterations=    11 aa     0.122223        0.983578        -1.50268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90689615     iterations=    13 aa      1.23828         2.13448        -1.36698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36188919     iterations=     6 aa     0.692421E-01    0.228403        -2.02867    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07975209     iterations=     9 aa     -1.29850        -1.65976        0.231931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90689615     iterations=     6 aa    -0.830920        -1.14850        -2.36814    
guidesymopt> BEST orientation guidesym value     -21.07975209     for aa      1.164407925       -0.5772493272        -2.087163969     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4498027     RMS=    0.7920266031E-02
guidesymcheck> mean and sd:         0.4548448879        0.3325020133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5063700899        1.5063700899       -3.0690035774
guidesymcheck> mean and sd:         0.4745062745        0.4044094758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.1450661790        3.0391770790       -3.3396314329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30820 E=    -120.247543937970     steps=   70 RMS= 0.69498E-02 Markov E=    -120.449802719609     t=     1869.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30821 E=    -119.310791878144     steps=  112 RMS= 0.71853E-02 Markov E=    -120.449802719609     t=     1869.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30822 E=    -118.966347709652     steps=  151 RMS= 0.64332E-02 Markov E=    -120.449802719609     t=     1869.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30823 E=    -120.110121017936     steps=   72 RMS= 0.69841E-02 Markov E=    -120.449802719609     t=     1869.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30824 E=    -120.420602760070     steps=   76 RMS= 0.65363E-02 Markov E=    -120.449802719609     t=     1870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30825 E=    -119.815263722055     steps=   71 RMS= 0.61456E-02 Markov E=    -120.449802719609     t=     1870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30826 E=    -119.044135901832     steps=   67 RMS= 0.77047E-02 Markov E=    -120.449802719609     t=     1870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30827 E=    -119.070451706935     steps=   90 RMS= 0.70313E-02 Markov E=    -120.449802719609     t=     1870.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30828 E=    -119.562560930955     steps=   70 RMS= 0.67190E-02 Markov E=    -120.449802719609     t=     1870.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30829 E=    -120.451158062844     steps=   67 RMS= 0.64495E-02 Markov E=    -120.449802719609     t=     1870.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30830 E=    -119.673193595766     steps=  179 RMS= 0.67785E-02 Markov E=    -120.451158062844     t=     1870.3
guidesymopt> initial guidesym value for identity orientation=    -19.88977746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21403184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59723662     iterations=     8 aa    -0.990676       -0.367380         2.18377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42833934     iterations=    12 aa    -0.284333         1.08895         2.38126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42833934     iterations=    12 aa     -1.76971        -1.45962        0.160652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21403184     iterations=    13 aa     0.146623       -0.119841         2.57759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94557573     iterations=     9 aa    -0.951573         2.64242       -0.792064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07788551     iterations=    17 aa     -2.49338         1.93637        0.673710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21403184     iterations=    14 aa      1.72804        -2.71157       -0.187742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52375134     iterations=    10 aa     -1.12489         2.29134         1.34274    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59723662     iterations=    16 aa     0.225206        0.956779        -1.82690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54879703     iterations=    17 aa     -1.54510         1.51471        0.161598    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65853597     iterations=    14 aa      1.06331        0.226428       -0.967609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47143017     iterations=     8 aa     -1.26761        0.769512        -2.17629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29704220     iterations=    16 aa      1.59264       -0.384837       -0.251854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29704220     iterations=    15 aa     0.120049E-01     2.08731        -2.21542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59723662     iterations=     7 aa     0.956306        -2.11828       -0.331353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52375134     iterations=    11 aa      1.50772         1.52289        0.735489E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52375134     iterations=    18 aa      2.16823        -1.31123        -1.32190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29704220     iterations=    11 aa    -0.652224        -1.80306         1.96341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89390380     iterations=     7 aa      1.20759        0.513875         1.09320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54879703     iterations=    12 aa      1.07301         2.20387        -1.17337    
guidesymopt> BEST orientation guidesym value     -20.65853597     for aa      1.063307961        0.2264278512       -0.9676092308     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6731936     RMS=    0.6778457591E-02
guidesymcheck> mean and sd:         0.4428841860        0.2981065840 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5181767341        0.4099075410 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30831 E=    -118.494501919136     steps=  103 RMS= 0.55880E-02 Markov E=    -119.673193595766     t=     1870.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30832 E=    -119.114279747580     steps=  167 RMS= 0.75417E-02 Markov E=    -119.673193595766     t=     1870.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30833 E=    -120.327982691099     steps=  181 RMS= 0.75516E-02 Markov E=    -119.673193595766     t=     1870.5
guidesymopt> initial guidesym value for identity orientation=    -19.67320016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40658820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04771244     iterations=    13 aa     0.899778       -0.755641         1.16570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97251434     iterations=    16 aa     0.962415       -0.817639       -0.854969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04872354     iterations=     7 aa     -1.77623        0.831686         1.60000    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49138230     iterations=    11 aa      1.14648        -1.78624       -0.207376    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92545611     iterations=    13 aa     0.658754         1.35817         1.67496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77447692     iterations=     8 aa      2.63434        -1.22213        0.458874E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42179308     iterations=    17 aa      2.05186        -1.32072        -1.19965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04872354     iterations=     7 aa    -0.585320        -1.39802       -0.679501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42179308     iterations=    13 aa     -1.05655        0.533816E-01    -1.08788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35410968     iterations=    13 aa     0.692401       -0.157017        0.905785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04771244     iterations=    13 aa    -0.783598       -0.970118        -1.59049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04872354     iterations=     5 aa      2.03130       -0.124511         2.22451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04872354     iterations=    14 aa    -0.821144        -1.31551       -0.935927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46475107     iterations=    12 aa      1.87399        -1.82978        -1.53308    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.49138230     iterations=    14 aa    -0.816722        0.628566        0.309365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75820729     iterations=     9 aa      1.82954         2.28285       -0.288009E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42179308     iterations=    13 aa     -1.05385        0.519656        -1.81411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42179308     iterations=    15 aa      2.22541       -0.449314       -0.841986    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49138230     iterations=    10 aa      1.65545        -1.32556        0.179314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33313069     iterations=     9 aa      1.06206        0.503512         2.29120    
guidesymopt> BEST orientation guidesym value     -20.49138230     for aa      1.655448564        -1.325560746        0.1793136619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3279827     RMS=    0.7551583597E-02
guidesymcheck> mean and sd:         0.4958994577        0.3813379452 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.9716335185        1.9716335185       -3.5419760515
       2        1.9876216023        1.9876216023       -3.2973540915
guidesymcheck> suggest replacing atom        2 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30834 E=     -119.8523363772 steps=  149 RMS= 0.63985E-02                               t=     1870.7
guidesymcheck> suggest replacing atom       42 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30835 E=     -120.3267860093 steps=   89 RMS= 0.74158E-02                               t=     1870.7
guidesymcheck> mean and sd:         0.4849366628        0.3306920559 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.5462905775        1.5985420870       -3.0788858958
      25        1.6001115036        1.9257657783       -3.9965601572
guidesymcheck> suggest replacing atom       25 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30836 E=     -119.6358199544 steps=   69 RMS= 0.71640E-02                               t=     1870.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30837 E=     -119.5265234225 steps=   50 RMS= 0.77547E-02                               t=     1870.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30838 E=    -119.055259045608     steps=  105 RMS= 0.66196E-02 Markov E=    -120.327982691099     t=     1870.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30839 E=    -120.370797995372     steps=   78 RMS= 0.60654E-02 Markov E=    -120.327982691099     t=     1870.9
guidesymopt> initial guidesym value for identity orientation=    -19.77688749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25175160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73937954     iterations=    10 aa      2.75956        0.117131       -0.835953    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30904941     iterations=    18 aa      1.01504        -1.18191        -3.06539    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30904941     iterations=    26 aa    -0.900727        0.961160         2.60821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82396785     iterations=    16 aa    -0.237943        -2.25858        -2.02516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67636829     iterations=     8 aa    -0.495227       -0.553651         1.61884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89910799     iterations=    11 aa     -1.42741        -1.03671        0.706196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19825335     iterations=    11 aa     -1.65335         1.83478       -0.772059E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85093342     iterations=     8 aa    -0.328537E-02   -0.117519         2.99392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06944722     iterations=    12 aa    -0.682904        -1.37906       -0.216994    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30904941     iterations=    20 aa     -1.98429        -1.05256       -0.426096    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.30904941     iterations=    21 aa     -1.54919        -1.58139       -0.888539E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30904941     iterations=     9 aa     0.446026        0.821730        0.366310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83374501     iterations=    13 aa      1.35178       -0.692772         2.59604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89910799     iterations=    12 aa     -1.60145       -0.638100        0.341677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19825335     iterations=    13 aa      3.12050         1.07564        -1.01884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10309922     iterations=    11 aa     -2.48238        0.295951E-01     1.43899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62832442     iterations=    13 aa     0.363388       -0.924019E-01    0.218710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67636829     iterations=     7 aa      1.68100         2.02993        0.697121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06944722     iterations=    13 aa     0.229686        -1.56567        0.741365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10309922     iterations=     7 aa      1.43876        0.258923E-01     2.32818    
guidesymopt> BEST orientation guidesym value     -20.30904941     for aa      1.015036296        -1.181905824        -3.065394621     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3707980     RMS=    0.6065396319E-02
guidesymcheck> mean and sd:         0.5182246845        0.3726139200 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.6366032684        1.6366032684       -3.3367934204
      61        1.6949936610        1.6949936610       -3.6351640262
guidesymcheck> suggest replacing atom       61 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30840 E=     -118.9139585158 steps=   76 RMS= 0.59716E-02                               t=     1871.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30841 E=     -119.2182955810 steps=   76 RMS= 0.64668E-02                               t=     1871.0
guidesymcheck> mean and sd:         0.5336312078        0.3837953816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8241210156        1.8283105637       -2.4643234610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30842 E=    -119.278022063050     steps=  194 RMS= 0.78795E-02 Markov E=    -120.370797995372     t=     1871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30843 E=    -119.040227123863     steps=   89 RMS= 0.65066E-02 Markov E=    -120.370797995372     t=     1871.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30844 E=    -120.370809595949     steps=   66 RMS= 0.67664E-02 Markov E=    -120.370797995372     t=     1871.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30845 E=    -120.077617885256     steps=  114 RMS= 0.69699E-02 Markov E=    -120.370809595949     t=     1871.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30846 E=    -119.588362124964     steps=  145 RMS= 0.77350E-02 Markov E=    -120.370809595949     t=     1871.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30847 E=    -119.739621193265     steps=  129 RMS= 0.63906E-02 Markov E=    -120.370809595949     t=     1871.4
guidesymopt> initial guidesym value for identity orientation=    -20.20776671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59126935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16345951     iterations=     7 aa      2.71663        0.104905       -0.530090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24870252     iterations=    13 aa      1.25092         1.42798         1.11411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48622150     iterations=    13 aa     -1.41443        0.364727        -1.07620    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33443146     iterations=    13 aa      1.09703        -2.76476        0.567801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51115616     iterations=    11 aa     -1.08848         1.72157        -1.15185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60947426     iterations=    15 aa     -1.87583         1.32324        0.544437    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02710405     iterations=    12 aa      1.19292        -2.32892         1.16764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54481604     iterations=     9 aa      2.05847        0.201957       -0.786165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43835451     iterations=     5 aa     0.348402         2.00665       -0.516586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43835451     iterations=     7 aa      1.05065       -0.677798         1.34549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57107402     iterations=     7 aa     -2.23636        0.946288        0.383958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16345951     iterations=    10 aa     0.553537E-01   -0.596320         1.61756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22502846     iterations=     7 aa    -0.356295        -3.03647       -0.125233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64531481     iterations=    13 aa     0.706541       -0.660299        0.370081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73836309     iterations=    17 aa     0.111846        -2.26125       -0.778776    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02710405     iterations=    16 aa     0.367151        0.819684        0.648870    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02710405     iterations=    20 aa      1.40230        -2.26781         1.21856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29818632     iterations=    13 aa     -1.02736         1.58441         1.58183    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02710405     iterations=     8 aa     0.563371        0.678548        0.141603    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02710405     iterations=    17 aa     0.707962        0.530493       -0.297150    
guidesymopt> BEST orientation guidesym value     -21.02710405     for aa      1.402295744        -2.267805682         1.218563609     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7396212     RMS=    0.6390573010E-02
guidesymcheck> mean and sd:         0.4295524138        0.3283661486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4310306871        0.3211150845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30848 E=    -119.735810281786     steps=   92 RMS= 0.79548E-02 Markov E=    -119.739621193265     t=     1871.5
guidesymopt> initial guidesym value for identity orientation=    -20.21653966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29210333    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87707234     iterations=    11 aa     -2.18689         1.28090        0.235143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79525737     iterations=    13 aa      2.91765         1.00221        -1.39504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25844415     iterations=    16 aa      3.10520         1.36809        0.130560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48156767     iterations=     6 aa     0.330478E-01     1.18134        -1.76723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79525737     iterations=    19 aa      2.21767         1.72570        -1.32471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48201841     iterations=     8 aa     -1.88407         1.79420         1.66667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29210333     iterations=     9 aa    -0.247775         2.98841       -0.317066E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19017377     iterations=     8 aa     0.327914        -1.42007       -0.470734E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70945551     iterations=    10 aa     0.117887         1.12283        -1.47029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24668755     iterations=     8 aa      1.82830       -0.871500         2.08091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79525737     iterations=    11 aa    -0.661125         2.18566       -0.345592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36384014     iterations=     9 aa      2.00364       -0.351397        0.180338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23632954     iterations=    11 aa    -0.137381         1.05087        0.653605    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87707234     iterations=     7 aa     0.256570       -0.580743       -0.643793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79525737     iterations=    10 aa     0.154255E-01   -0.934329        -1.12443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85949481     iterations=    18 aa    -0.380989        -2.38255        0.537641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36384014     iterations=     9 aa      1.24660         2.16662         1.52076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40885738     iterations=     9 aa      2.22129       -0.243115        -2.31730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33020061     iterations=    14 aa     -1.20461        0.981553E-01   -0.984453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38690573     iterations=    12 aa    -0.676178E-01    0.288976        -1.57737    
guidesymopt> BEST orientation guidesym value     -20.87707234     for aa     -2.186885919         1.280900377        0.2351430500     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7358103     RMS=    0.7954772861E-02
guidesymcheck> mean and sd:         0.5289138392        0.4941541609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.2354008310        2.2354008310       -3.4915565729
guidesymcheck> mean and sd:         0.4812338049        0.4164486764 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8712654114        3.5323215245       -3.5951685627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30849 E=    -118.826361882049     steps=   72 RMS= 0.70793E-02 Markov E=    -119.735810281786     t=     1871.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30850 E=    -119.306273725704     steps=  180 RMS= 0.64948E-02 Markov E=    -119.735810281786     t=     1871.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30851 E=    -119.708765845442     steps=   67 RMS= 0.73471E-02 Markov E=    -119.735810281786     t=     1871.7
guidesymopt> initial guidesym value for identity orientation=    -20.26763736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30728497    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17873053     iterations=    11 aa      1.43850        -1.69603        0.852885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26376526     iterations=     8 aa    -0.611166         1.17664        -2.55807    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41915071     iterations=    12 aa     0.961051         1.85535        0.796513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26376526     iterations=     6 aa    -0.908255       -0.271278       -0.784074E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24860855     iterations=    11 aa      2.50642         1.38078        0.588976    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83584382     iterations=    17 aa     -2.36663       -0.394166       -0.670501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81883404     iterations=    17 aa    -0.363397        -2.27367       -0.986941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30128036     iterations=     8 aa    -0.172782       -0.457857        -2.96013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21355385     iterations=    11 aa      1.70350        0.624907E-01     2.30937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30728497     iterations=     8 aa    -0.486173E-01   -0.808799E-01    -1.33597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42367749     iterations=     9 aa    -0.425563        -1.04410        -1.33633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33583756     iterations=     8 aa     0.708937E-01    0.274278        -2.40080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41915071     iterations=     8 aa     0.547614E-01     2.28404         1.30427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19291092     iterations=    12 aa     -1.91361        0.554404         1.45060    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83584382     iterations=    13 aa     -2.45713        0.914784        -1.09261    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83504613     iterations=    11 aa      1.31292         2.49133       -0.864968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28866320     iterations=     6 aa      1.33084       -0.858288        -1.22485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33583756     iterations=     9 aa      2.25752        -1.85587       -0.227799E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41915071     iterations=     9 aa     -1.18535        0.483577        -1.48822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77462976     iterations=     7 aa      1.03874        0.125084         1.96089    
guidesymopt> BEST orientation guidesym value     -20.83584382     for aa     -2.366627988       -0.3941662783       -0.6705006722     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7087658     RMS=    0.7347106954E-02
guidesymcheck> mean and sd:         0.4732855050        0.3720990068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9757088156        1.9757088156       -3.1739322107
guidesymcheck> mean and sd:         0.4942994927        0.4271566731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.2998605446        4.2755693602       -3.1739322107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30852 E=    -120.656174865599     steps=  105 RMS= 0.75707E-02 Markov E=    -119.708765845442     t=     1871.8
guidesymopt> initial guidesym value for identity orientation=    -19.96089325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52434252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09864522     iterations=    16 aa    -0.105368        0.127749       -0.543229    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52434252     iterations=    11 aa     -1.29672         2.26754         1.15217    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55759201     iterations=    19 aa    -0.609766        0.747936       -0.164588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16749601     iterations=     8 aa     -1.65763        0.910354       -0.994907    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09470067     iterations=     5 aa    -0.704751E-01   -0.487747         1.82463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16749601     iterations=    14 aa      1.36407        0.113666       -0.197521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86728845     iterations=     8 aa     -1.36371        0.350231         2.19524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22586671     iterations=    21 aa     0.846959        -2.74829        -1.74389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04925497     iterations=     9 aa     -1.03781        -1.38940       -0.952939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86728845     iterations=     5 aa     -1.12513        0.617883         1.77746    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77063621     iterations=    19 aa     0.727069        0.694941       -0.844873E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06879917     iterations=    12 aa     -1.89984        0.990381        0.877230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25849069     iterations=    13 aa     -2.56837       -0.259959        0.743688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16095664     iterations=    10 aa      1.01428       -0.959506        0.936424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25658815     iterations=    10 aa     -2.25572        0.541463        0.515578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22016285     iterations=    15 aa     -2.78949       -0.359343        0.952959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09864522     iterations=    13 aa      1.47640         2.78364        0.256368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55759201     iterations=     7 aa      2.32171        0.972028         1.22409    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77063621     iterations=    26 aa      2.22083        -1.80223         1.56157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16749601     iterations=    14 aa     0.898887         1.16447         1.18198    
guidesymopt> BEST orientation guidesym value     -20.77063621     for aa      2.220832223        -1.802230399         1.561574593     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6561749     RMS=    0.7570668835E-02
guidesymcheck> mean and sd:         0.4722692230        0.3834321629 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8780537783        1.8780537783       -3.0928320402
guidesymcheck> mean and sd:         0.4730574588        0.4233517189 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.9637706991        3.4992276480       -2.3028029581
      14        2.1250358654        2.6307918546       -3.0379952603
guidesymcheck> suggest replacing atom       14 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30853 E=     -119.6327718602 steps=   73 RMS= 0.59797E-02                               t=     1871.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30854 E=     -120.6561263673 steps=   28 RMS= 0.75955E-02                               t=     1871.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30855 E=    -119.740013916555     steps=   67 RMS= 0.72214E-02 Markov E=    -120.656174865599     t=     1871.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30856 E=    -120.694739913599     steps=   59 RMS= 0.63883E-02 Markov E=    -120.656174865599     t=     1872.0
guidesymopt> initial guidesym value for identity orientation=    -20.02057773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40209772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06389131     iterations=     8 aa    -0.993104        0.996021        0.637779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03839103     iterations=    14 aa    -0.182797         1.15934        -1.81689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06928420     iterations=     5 aa     0.527339       -0.958238        0.189064    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83594473     iterations=    11 aa    -0.282081        -2.26171        0.642409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03839103     iterations=     6 aa    -0.994514        0.165375        0.446097    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83980915     iterations=    15 aa     -1.14557        -2.00245        0.192471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13712634     iterations=    17 aa      2.68690         1.41371        0.116510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93183393     iterations=     7 aa      1.13810         1.50114         1.02198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83594473     iterations=    13 aa     0.932607        0.314079       -0.985603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92048423     iterations=    10 aa    -0.353738        0.446149        -1.06828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07590916     iterations=    12 aa      1.08615         2.72434       -0.268157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40209772     iterations=    12 aa     -1.95963         1.98806         1.27030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04036127     iterations=     7 aa     -1.65405       -0.944060        -1.52467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83594473     iterations=    13 aa     -2.40107        0.228969        -1.00051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83594473     iterations=    14 aa     0.306936        0.912980        0.715576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16765476     iterations=    14 aa     0.345746        -1.27958        0.125409E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46566376     iterations=    13 aa     -1.01201        -2.22247        0.571158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03839103     iterations=     9 aa     -1.03736       -0.219887         1.12531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03839103     iterations=    11 aa    -0.288634         1.10041        -1.64070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15583514     iterations=     9 aa     -1.46949        0.819676E-02    0.965115E-01
guidesymopt> BEST orientation guidesym value     -20.83980915     for aa     -1.145571704        -2.002452058        0.1924709216     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6947399     RMS=    0.6388279589E-02
guidesymcheck> mean and sd:         0.4366607707        0.3301350436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4936982528        1.4936982528       -3.0714625917
guidesymcheck> mean and sd:         0.4676941013        0.3834242047 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7246870950        2.5928848997       -3.4685281534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30857 E=    -119.741051637217     steps=   65 RMS= 0.58106E-02 Markov E=    -120.694739913599     t=     1872.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30858 E=    -120.373389679709     steps=  108 RMS= 0.71837E-02 Markov E=    -120.694739913599     t=     1872.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30859 E=    -119.390906931669     steps=   56 RMS= 0.52219E-02 Markov E=    -120.694739913599     t=     1872.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30860 E=    -120.695240545555     steps=  108 RMS= 0.55419E-02 Markov E=    -120.694739913599     t=     1872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30861 E=    -120.695123256824     steps=   75 RMS= 0.61210E-02 Markov E=    -120.695240545555     t=     1872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30862 E=    -120.694856743746     steps=   75 RMS= 0.73353E-02 Markov E=    -120.695123256824     t=     1872.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30863 E=    -120.695483936102     steps=   62 RMS= 0.57457E-02 Markov E=    -120.694856743746     t=     1872.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30864 E=    -119.867826935212     steps=   84 RMS= 0.63204E-02 Markov E=    -120.695483936102     t=     1872.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30865 E=    -120.695020471131     steps=   85 RMS= 0.62077E-02 Markov E=    -120.695483936102     t=     1872.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30866 E=    -120.019014507937     steps=  146 RMS= 0.77004E-02 Markov E=    -120.695020471131     t=     1872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30867 E=    -119.590296778018     steps=   67 RMS= 0.78127E-02 Markov E=    -120.695020471131     t=     1872.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30868 E=    -119.781610796113     steps=   77 RMS= 0.79474E-02 Markov E=    -120.695020471131     t=     1872.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30869 E=    -120.695036568004     steps=   58 RMS= 0.70408E-02 Markov E=    -120.695020471131     t=     1872.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30870 E=    -118.877179075714     steps=   88 RMS= 0.78532E-02 Markov E=    -120.695036568004     t=     1872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30871 E=    -119.811829493578     steps=   67 RMS= 0.63869E-02 Markov E=    -120.695036568004     t=     1872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30872 E=    -120.762713048352     steps=  117 RMS= 0.77667E-02 Markov E=    -120.695036568004     t=     1872.8
guidesymopt> initial guidesym value for identity orientation=    -19.94559759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01519666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66752776     iterations=    11 aa     -2.21498       -0.520564       -0.671750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29248352     iterations=     9 aa      2.21430        0.679286       -0.182870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06871166     iterations=     9 aa      1.51713        -1.02950        0.896913    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01519666     iterations=    11 aa    -0.534332E-01    0.628966E-01     2.50052    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66752776     iterations=    13 aa     -2.29217         1.29003        -1.32291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29248352     iterations=     9 aa    -0.765595         2.62985         1.18806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03372150     iterations=    13 aa     0.690246        -1.49889        0.736302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03372150     iterations=    12 aa      1.80831       -0.761989         1.78840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15892435     iterations=    17 aa     -1.14542        0.318999        -1.61279    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03372150     iterations=    17 aa      1.31431         1.07815        -1.30099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03372150     iterations=    14 aa      1.03516        -1.36001         1.06479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47203407     iterations=     9 aa    -0.983254        0.298230         1.00579    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66752776     iterations=    13 aa      1.11104       -0.232846        -1.90955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74624228     iterations=    14 aa     0.563291         1.77407         1.53061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95116102     iterations=     7 aa     -1.10157       -0.932744       -0.728371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47203407     iterations=    12 aa      2.37001        0.582277         1.15094    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66752776     iterations=    13 aa    -0.208716         1.06961         1.68633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47203407     iterations=    13 aa     -1.57421        -2.09299        -1.36932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24757583     iterations=    24 aa     -2.31851       -0.226232         1.04369    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66752776     iterations=    30 aa      1.06125        0.124683E-01    -1.52001    
guidesymopt> BEST orientation guidesym value     -20.66752776     for aa    -0.2087164436         1.069613245         1.686329859     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7627130     RMS=    0.7766731789E-02
guidesymcheck> mean and sd:         0.4636924790        0.3801631573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.1958242596        2.1958242596       -2.3799648161
guidesymcheck> mean and sd:         0.4276953606        0.2886555328 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30873 E=    -119.720405827000     steps=  127 RMS= 0.61084E-02 Markov E=    -120.762713048352     t=     1872.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30874 E=    -119.823759623066     steps=  116 RMS= 0.54282E-02 Markov E=    -120.762713048352     t=     1873.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30875 E=    -118.537786734008     steps=  163 RMS= 0.76941E-02 Markov E=    -120.762713048352     t=     1873.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30876 E=    -120.545001910927     steps=   84 RMS= 0.71626E-02 Markov E=    -120.762713048352     t=     1873.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30877 E=    -120.588835271961     steps=  102 RMS= 0.69411E-02 Markov E=    -120.762713048352     t=     1873.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30878 E=    -120.700638271588     steps=   76 RMS= 0.55483E-02 Markov E=    -120.762713048352     t=     1873.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30879 E=    -120.090227239421     steps=   93 RMS= 0.74422E-02 Markov E=    -120.762713048352     t=     1873.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30880 E=    -120.777652400193     steps=   92 RMS= 0.49222E-02 Markov E=    -120.762713048352     t=     1873.3
guidesymopt> initial guidesym value for identity orientation=    -19.99004819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74390123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10138481     iterations=     7 aa      2.06387       -0.173120         1.52787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13411563     iterations=    14 aa      1.26835        0.925053         1.27926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54774950     iterations=    13 aa      1.85134        -1.13054        0.343236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09482483     iterations=     9 aa      1.72234        0.612211        -1.77943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03093564     iterations=     8 aa    -0.432001         1.28859        0.360553    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74390123     iterations=    22 aa    -0.250619         1.06500         1.76637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91861898     iterations=    14 aa      1.35796       -0.407118        -1.28697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72330914     iterations=     9 aa     0.571315        -1.85130         1.08278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19232748     iterations=    15 aa     -1.45008         1.90570        0.171509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17835318     iterations=     8 aa     0.322736       -0.955901       -0.701092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54774950     iterations=    10 aa     0.987952E-01     1.09797        -1.48292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54978133     iterations=    11 aa     0.372218        -1.23286         2.26201    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74390123     iterations=    24 aa     -1.66781        -1.43928       -0.139477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13411563     iterations=    10 aa     -1.48212        -1.12382         1.17537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09482483     iterations=    11 aa     -2.17213       -0.109450        -2.03315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03093564     iterations=    10 aa    -0.800222         1.14870        0.836888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54774950     iterations=    10 aa    -0.458359        0.891153       -0.459600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54774950     iterations=     9 aa     0.367079        -2.19067       -0.638661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54978133     iterations=     9 aa     0.192184         2.32392        0.981231    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74390123     iterations=    24 aa      2.14309        -1.83429         1.43615    
guidesymopt> BEST orientation guidesym value     -20.74390123     for aa    -0.2506190958         1.065003752         1.766365459     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7776524     RMS=    0.4922232077E-02
guidesymcheck> mean and sd:         0.4304313618        0.3077675440 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4352181244        1.4352181244       -3.3744913255
guidesymcheck> mean and sd:         0.4134560857        0.2861655758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.2776193902        2.5066887756       -3.5886270751
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30881 E=    -120.276667563850     steps=   75 RMS= 0.43021E-02 Markov E=    -120.777652400193     t=     1873.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30882 E=    -119.809067970208     steps=  133 RMS= 0.71823E-02 Markov E=    -120.777652400193     t=     1873.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30883 E=    -118.980127783679     steps=   92 RMS= 0.59548E-02 Markov E=    -120.777652400193     t=     1873.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30884 E=    -119.362785931026     steps=  107 RMS= 0.73475E-02 Markov E=    -120.777652400193     t=     1873.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30885 E=    -119.863821981311     steps=   63 RMS= 0.70085E-02 Markov E=    -120.777652400193     t=     1873.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30886 E=    -120.775233485442     steps=   66 RMS= 0.66808E-02 Markov E=    -120.777652400193     t=     1873.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30887 E=    -119.687827286287     steps=   95 RMS= 0.70732E-02 Markov E=    -120.775233485442     t=     1873.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30888 E=    -120.301998154083     steps=   70 RMS= 0.78657E-02 Markov E=    -120.775233485442     t=     1873.8
guidesymopt> initial guidesym value for identity orientation=    -20.01250011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15720076    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00213385     iterations=    14 aa     -2.38164       -0.260271         1.86557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88282487     iterations=    11 aa     0.888875        -2.38233         1.05538    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88282487     iterations=    14 aa     -2.33385         1.34327        -1.22673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49488180     iterations=    14 aa     -1.37833        0.180291         1.45798    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88282487     iterations=    13 aa     0.586767        0.646432        0.461133E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88282487     iterations=    12 aa      1.15496        -2.32821         1.13008    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88282487     iterations=    12 aa    -0.141463E-01    -2.38885        0.746195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00213385     iterations=     8 aa    -0.442375        -1.30768       -0.878390    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88282487     iterations=    12 aa     0.297474        0.844727        0.749190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97320194     iterations=    17 aa     -1.78324        0.879715E-01   -0.119686    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88282487     iterations=    12 aa     -2.25408       -0.622994       -0.581033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51863910     iterations=    12 aa     0.626481       -0.543557        0.136524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11102497     iterations=    13 aa      1.88100        0.826466        -1.44280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95914000     iterations=    18 aa     0.394936         1.71613        0.359595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95914000     iterations=    11 aa      2.08674       -0.172825        -1.62189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00213385     iterations=     8 aa     -1.32746       -0.928186        -1.89586    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88282487     iterations=    17 aa     0.609475        0.625278       -0.619085E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51863910     iterations=    23 aa      1.78612         2.16454        -1.22847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15785989     iterations=     7 aa      2.41289        -1.77419        0.202816E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97320194     iterations=     8 aa     -1.71499       -0.550839        0.397279    
guidesymopt> BEST orientation guidesym value     -20.88282487     for aa     0.8888746120        -2.382327764         1.055384331     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3019982     RMS=    0.7865744171E-02
guidesymcheck> mean and sd:         0.4442133069        0.3857496872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7797871213        1.7797871213       -3.6148056564
guidesymcheck> mean and sd:         0.4516353750        0.3708193983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30889 E=    -120.471673071615     steps=  228 RMS= 0.75710E-02 Markov E=    -120.301998154083     t=     1873.9
guidesymopt> initial guidesym value for identity orientation=    -19.90904095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58126343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15766336     iterations=    21 aa    -0.699664E-01   -0.192575        -1.68965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38438332     iterations=    14 aa    -0.796980        0.447927        -2.22814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09770740     iterations=    10 aa     -1.42744        -1.72611         1.82716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97379023     iterations=    15 aa     0.691968       -0.826408        -2.15470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38438332     iterations=     9 aa      1.13024         2.17898        0.385185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97174715     iterations=    12 aa    -0.133755        -1.32433        -2.49281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24697643     iterations=     8 aa    -0.821993         1.98551       -0.253583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16138748     iterations=    18 aa     0.871800       -0.231011         1.72819    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58126343     iterations=     8 aa     0.516225        -2.25075         1.07979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82043606     iterations=     9 aa     -1.97760        -1.98080        0.153448E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83913659     iterations=    12 aa      1.50390       -0.440894        0.787548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24697643     iterations=     8 aa      1.16200       -0.246050E-03     1.73702    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58126343     iterations=    13 aa     0.861918        0.607788       -0.427187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99807653     iterations=    10 aa     -1.77405       -0.815139        -1.63731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38438332     iterations=     9 aa     0.720638         2.38832        0.543428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73204001     iterations=     9 aa      2.07034        -1.42278       -0.252568E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25935115     iterations=    14 aa     0.824546         1.22804        -2.71437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15766336     iterations=    12 aa     0.215196       -0.145524E-01     2.00238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96553482     iterations=     8 aa     0.708872        -1.45045       -0.693642E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58126343     iterations=     9 aa     0.109274         1.10523         1.12353    
guidesymopt> BEST orientation guidesym value     -20.58126343     for aa      2.026357279        -1.807697595         1.564979663     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4716731     RMS=    0.7570954773E-02
guidesymcheck> mean and sd:         0.4832396332        0.3743831877 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4819261310        0.4091388395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.3319345905        2.8068270722       -2.9875326116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30890 E=    -119.767136363599     steps=   86 RMS= 0.64944E-02 Markov E=    -120.471673071615     t=     1874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30891 E=    -119.879850289780     steps=  116 RMS= 0.74376E-02 Markov E=    -120.471673071615     t=     1874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30892 E=    -119.331359017512     steps=  125 RMS= 0.75828E-02 Markov E=    -120.471673071615     t=     1874.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30893 E=    -118.966372068089     steps=  142 RMS= 0.78549E-02 Markov E=    -120.471673071615     t=     1874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30894 E=    -120.189270598935     steps=   68 RMS= 0.61225E-02 Markov E=    -120.471673071615     t=     1874.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30895 E=    -120.450950962890     steps=   71 RMS= 0.73946E-02 Markov E=    -120.471673071615     t=     1874.3
guidesymopt> initial guidesym value for identity orientation=    -19.82024805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62706546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62706546     iterations=    10 aa    -0.710688         1.16223         2.25498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13568780     iterations=    12 aa     -1.40644         1.75077       -0.249648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07029356     iterations=    16 aa     0.801084         1.80875         1.69088    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62706546     iterations=    17 aa     -2.29834        0.767624        -1.28737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27218125     iterations=     9 aa     0.333610       -0.877517         2.34176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18343025     iterations=    12 aa     0.945894E-01     1.16114        -1.82765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89926031     iterations=    18 aa      1.38805       -0.923851        0.712100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86183393     iterations=     9 aa     0.552800E-01     1.07068         2.17839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98028879     iterations=     9 aa      1.40710         1.23453        0.846692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97629213     iterations=    10 aa      1.28663         1.21063         2.00441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89926031     iterations=     9 aa     0.308491        -1.61415       -0.506845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90534816     iterations=    23 aa      1.28360        0.631953       -0.559229    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62706546     iterations=    12 aa     0.272919         1.05072        0.856805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07029356     iterations=    16 aa     -1.48989        0.164488       -0.153319    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62706546     iterations=    13 aa      1.06746        0.285548        -1.04951    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84570592     iterations=     7 aa    -0.252404         1.67656        0.274734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22230701     iterations=    10 aa    -0.114351       -0.880928         1.18852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83560419     iterations=    19 aa     0.673858E-01     1.61108       -0.394850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92037179     iterations=     8 aa    -0.885393        -2.90752       -0.480656E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92239289     iterations=     9 aa     0.386622       -0.283399       -0.638405    
guidesymopt> BEST orientation guidesym value     -20.62706546     for aa     -2.307976858        0.5138559709        -1.193897838     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4509510     RMS=    0.7394614419E-02
guidesymcheck> mean and sd:         0.4759801930        0.3572464994 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4858041460        0.3961196230 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.1295173201        2.7531548575       -2.9635067790
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30896 E=    -120.688011186924     steps=  135 RMS= 0.73261E-02 Markov E=    -120.450950962890     t=     1874.4
guidesymopt> initial guidesym value for identity orientation=    -19.86366287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72148746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79138614     iterations=     8 aa     0.554233        -1.30639         1.35037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77240537     iterations=    16 aa    -0.794605        -2.10583         1.61351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13975321     iterations=    11 aa     -1.39206        0.652328       -0.697703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24776995     iterations=    18 aa      2.22044        0.849235         1.15311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93242033     iterations=    10 aa      1.32767        -1.63870        -1.34414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97175686     iterations=    19 aa     0.262668       -0.644311E-01    -3.07802    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72148746     iterations=    21 aa     0.573471E-01     1.03862         1.28197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01682027     iterations=     7 aa     0.210006        0.393617E-01     2.42226    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72148746     iterations=    13 aa     -2.34474        0.779808E-01   -0.920262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89537262     iterations=     8 aa     -1.34157        0.861922       -0.235132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24776995     iterations=     8 aa    -0.608633        0.837047       -0.483248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43443629     iterations=    20 aa      1.25043       -0.685167         3.51224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13975321     iterations=    10 aa     -1.26632       -0.960189         1.03784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02628913     iterations=    13 aa     -2.14290       -0.262584E-01    0.318403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43443629     iterations=    13 aa    -0.826915        0.386722        -2.19202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52720154     iterations=    10 aa     0.677188        0.636446         2.51684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42500043     iterations=    12 aa      1.35449         2.33686        -1.16767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02628913     iterations=    12 aa     0.678017       -0.842265        -1.15291    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72148746     iterations=    12 aa     -1.88059         2.16990        -1.49219    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72148746     iterations=    20 aa     -1.43286        -1.64177        0.421777E-01
guidesymopt> BEST orientation guidesym value     -20.72148746     for aa     -1.880585026         2.169902318        -1.492191575     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6880112     RMS=    0.7326131675E-02
guidesymcheck> mean and sd:         0.4439775176        0.2984547348 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4677546221        0.3514631633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6643720353        2.0994231433       -3.4145772194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30897 E=    -120.679801925923     steps=   70 RMS= 0.74985E-02 Markov E=    -120.688011186924     t=     1874.5
guidesymopt> initial guidesym value for identity orientation=    -19.87250425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81045452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78583395     iterations=    10 aa      2.67464        0.176152        -1.75852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49335353     iterations=    14 aa    -0.165432E-01   -0.816648        -1.95187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79748424     iterations=    13 aa     0.311951        -2.85658       -0.456654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04327862     iterations=    13 aa     0.893303       -0.487572       -0.443383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49335353     iterations=     8 aa     0.603106        0.818055         2.83901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49335353     iterations=     5 aa    -0.149767       -0.853269        -2.23902    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81045452     iterations=    15 aa      1.11180       -0.557548        -2.28337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94035381     iterations=    11 aa     0.306723        -1.74113        -1.49020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89813596     iterations=     9 aa     0.641095       -0.272849         2.80610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49335353     iterations=    13 aa     -2.52519       -0.567128E-01    0.502518    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81045452     iterations=    12 aa     -1.52181         2.62475        -1.51686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49335353     iterations=    14 aa     -2.11692        -1.81419        0.953109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96182616     iterations=     6 aa      1.96764        0.307985         2.30912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20716607     iterations=    12 aa      2.09298       -0.533814        0.524240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37552145     iterations=    10 aa     -1.31956         2.47139         1.04892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05335893     iterations=     6 aa     -2.63556        0.957688E-01   -0.680850    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81045452     iterations=    11 aa     0.696801        0.657956       -0.795475E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81045452     iterations=    10 aa     -1.94310        -1.04205       -0.346741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12219423     iterations=     8 aa      1.86298        0.906543       -0.150984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39562258     iterations=    12 aa     0.795076       -0.333662        0.720888    
guidesymopt> BEST orientation guidesym value     -20.81045452     for aa      1.111804140       -0.5575483495        -2.283372691     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6798019     RMS=    0.7498450938E-02
guidesymcheck> mean and sd:         0.4592453099        0.3551505488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5314302796        1.5314302796       -3.3718293786
guidesymcheck> mean and sd:         0.4360942540        0.3072687591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30898 E=    -120.323166883149     steps=   87 RMS= 0.74638E-02 Markov E=    -120.679801925923     t=     1874.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30899 E=    -120.355144469989     steps=   73 RMS= 0.62272E-02 Markov E=    -120.679801925923     t=     1874.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30900 E=    -120.286625544483     steps=  112 RMS= 0.66321E-02 Markov E=    -120.679801925923     t=     1874.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30901 E=    -120.680137267263     steps=   96 RMS= 0.70846E-02 Markov E=    -120.679801925923     t=     1874.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30902 E=    -119.275479189905     steps=   91 RMS= 0.56191E-02 Markov E=    -120.680137267263     t=     1874.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30903 E=    -120.680581998955     steps=   81 RMS= 0.71786E-02 Markov E=    -120.680137267263     t=     1874.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30904 E=    -119.388659831800     steps=  120 RMS= 0.72418E-02 Markov E=    -120.680581998955     t=     1874.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30905 E=    -120.651306785635     steps=  129 RMS= 0.67385E-02 Markov E=    -120.680581998955     t=     1875.0
guidesymopt> initial guidesym value for identity orientation=    -20.01043920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39560470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10502247     iterations=    19 aa    -0.127804       -0.357841E-01    -1.68262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92413289     iterations=    18 aa      1.78290       -0.643448        -1.60983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34113674     iterations=    10 aa     0.406757       -0.606517       -0.809308    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65211161     iterations=    14 aa     -2.40058        0.764324        -1.20872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16383362     iterations=     6 aa     0.887971        0.781221        0.280061    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34113674     iterations=     9 aa     -1.65594         1.80165       -0.242139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30244491     iterations=    13 aa     -1.00598       -0.213602         1.69509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30244491     iterations=    20 aa     -3.20883       -0.963240        -1.35810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89943541     iterations=     7 aa      1.22565         1.60517       -0.355214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30244491     iterations=    12 aa      1.93014         2.00998         1.34035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04918039     iterations=     9 aa    -0.427043         3.15165       -0.959068E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01778491     iterations=     8 aa    -0.827396        -1.19535       -0.935440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19558106     iterations=    11 aa    -0.905581        -1.21400        -1.44591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17256608     iterations=     9 aa     0.771762         1.99879        0.622033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07978491     iterations=    10 aa     0.813837        -1.80296        -1.68461    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65211161     iterations=    17 aa    -0.797518        -2.06094        0.364566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10502247     iterations=    13 aa    -0.103745       -0.670561E-01    -1.08185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19558106     iterations=    19 aa     0.666823         1.74799       -0.845840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10502247     iterations=    16 aa    -0.449073E-01   -0.108757        0.127501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54785823     iterations=     9 aa      2.05583         1.08624       -0.321865    
guidesymopt> BEST orientation guidesym value     -20.65211161     for aa     -2.400578646        0.7643238082        -1.208719645     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6513068     RMS=    0.6738493831E-02
guidesymcheck> mean and sd:         0.4570526533        0.2936307513 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4800440758        0.3546224419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6808635230        2.3791952385       -3.4682128541
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30906 E=    -120.689660684855     steps=   71 RMS= 0.61565E-02 Markov E=    -120.651306785635     t=     1875.0
guidesymopt> initial guidesym value for identity orientation=    -20.02075234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40895487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08077305     iterations=    10 aa      1.58581        -1.15747       -0.485702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41858656     iterations=    10 aa     -1.03339       -0.160184         1.72987    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70668660     iterations=    17 aa     -2.16556       -0.686115       -0.617506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08530776     iterations=    11 aa    -0.806195E-02    0.119652        0.815783    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10171856     iterations=     7 aa      1.94476        0.192971        -1.60680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37593438     iterations=    14 aa    -0.928863        -1.39538         2.81352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69829695     iterations=     8 aa     0.567700E-01     2.42221        0.747950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40561846     iterations=     9 aa     -1.14608         1.85294       -0.302852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13549867     iterations=     7 aa      2.59442         1.01358        -1.44593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37593438     iterations=    18 aa      1.17501         1.22557        -2.84423    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70668660     iterations=    14 aa      1.92736        -1.93571         1.38559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01946772     iterations=    24 aa     -1.64938        -1.83525        0.928674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41858656     iterations=    19 aa    -0.960160        0.134513         1.19609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96086573     iterations=     8 aa      1.27617         1.72555        -2.03874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98981181     iterations=     6 aa      1.16195         1.74051        -1.63475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08378390     iterations=    12 aa     -1.11242       -0.631486        0.708804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69829695     iterations=    12 aa    -0.619056       -0.576008       -0.780676E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01482979     iterations=    10 aa     0.198610       -0.460613         1.54434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40561846     iterations=    12 aa      1.20696         2.27430        -1.32328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33366331     iterations=     7 aa    -0.161101       -0.908840        -2.21954    
guidesymopt> BEST orientation guidesym value     -20.70668660     for aa      1.927355012        -1.935708194         1.385588785     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6896607     RMS=    0.6156542060E-02
guidesymcheck> mean and sd:         0.4587153509        0.3063468709 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4586023799        0.3272190895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5106360501        1.9860814674       -4.0051798937
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30907 E=    -119.843562784428     steps=   92 RMS= 0.70328E-02 Markov E=    -120.689660684855     t=     1875.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30908 E=    -119.728192777293     steps=  121 RMS= 0.72273E-02 Markov E=    -120.689660684855     t=     1875.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30909 E=    -119.733721012190     steps=   80 RMS= 0.66349E-02 Markov E=    -120.689660684855     t=     1875.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30910 E=    -119.462658539214     steps=   82 RMS= 0.71856E-02 Markov E=    -120.689660684855     t=     1875.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30911 E=    -120.689754685868     steps=   57 RMS= 0.55491E-02 Markov E=    -120.689660684855     t=     1875.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30912 E=    -120.174958538206     steps=   92 RMS= 0.68909E-02 Markov E=    -120.689754685868     t=     1875.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30913 E=    -120.315697306777     steps=  174 RMS= 0.73899E-02 Markov E=    -120.689754685868     t=     1875.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30914 E=    -120.689809450739     steps=   79 RMS= 0.75249E-02 Markov E=    -120.689754685868     t=     1875.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30915 E=    -120.770352608025     steps=   81 RMS= 0.49372E-02 Markov E=    -120.689809450739     t=     1875.6
guidesymopt> initial guidesym value for identity orientation=    -19.98438976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52821030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72359487     iterations=    14 aa    -0.338510        -2.22783        0.599649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12516391     iterations=    19 aa      1.21718         1.30853         1.18856    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72359487     iterations=     8 aa      1.61677        -2.07122         1.32714    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72359487     iterations=    19 aa     -1.25444        -1.79324        0.913896E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09501030     iterations=     8 aa     0.123577        0.880561        -1.26455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06956613     iterations=     5 aa    -0.994981        0.353515         2.86285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92336964     iterations=     9 aa    -0.394890       -0.311842         2.36439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02940972     iterations=    10 aa    -0.327265       -0.773296        -1.45287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10972581     iterations=    14 aa      1.91692        0.204109         1.62934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92336964     iterations=    14 aa     0.284266E-01    0.480980        -2.16046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30617675     iterations=    22 aa    -0.601940        -2.45587        -1.08338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02530835     iterations=    15 aa     0.672591        -2.18739        -2.25082    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72359487     iterations=    26 aa     0.330802        0.914506        0.634443    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72359487     iterations=     9 aa     0.509481        -2.32279        0.968861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07580336     iterations=    35 aa    -0.505456E-01   -0.454880        0.463219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03201702     iterations=    13 aa     0.934452E-01    0.342136E-01    -1.67393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24683745     iterations=     7 aa    -0.783971        -1.22465        -1.28184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60776231     iterations=    18 aa    -0.794712       -0.363873       -0.722831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00301747     iterations=    14 aa    -0.834761        -1.19960       -0.429031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25264926     iterations=    13 aa     -1.25273       -0.345936        0.906083    
guidesymopt> BEST orientation guidesym value     -20.72359487     for aa     -1.254435003        -1.793235236        0.9138962537E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7703526     RMS=    0.4937151341E-02
guidesymcheck> mean and sd:         0.4405915763        0.2864156412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4779115902        0.3549564980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5625288373        2.0093692095       -3.4007321963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30916 E=    -119.319425737243     steps=   75 RMS= 0.72727E-02 Markov E=    -120.770352608025     t=     1875.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30917 E=    -120.663492843558     steps=   74 RMS= 0.50441E-02 Markov E=    -120.770352608025     t=     1875.7
guidesymopt> initial guidesym value for identity orientation=    -19.98847156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51919461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19161039     iterations=    21 aa     0.641489        -2.22883       -0.609965    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51919461     iterations=    14 aa     0.412666E-01     1.03770         1.16351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04168076     iterations=    13 aa    -0.550866        0.494568        0.823209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51919461     iterations=     7 aa     -2.40239        0.595036        -1.19067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82647628     iterations=     7 aa    -0.693506        -1.75967        -1.48524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92471774     iterations=    11 aa      1.01063         1.52956         2.38518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04168076     iterations=    18 aa     0.735242        0.605646        -2.43757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19161039     iterations=    15 aa    -0.628152        0.641933       -0.156172    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51919461     iterations=    12 aa      1.16516       -0.283440        -2.05065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17785715     iterations=    12 aa     0.907942         2.07776        0.402521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32646073     iterations=    14 aa     0.385714         2.42293        -1.09468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32646073     iterations=    16 aa    -0.964924         2.02073       -0.500590    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19161039     iterations=    13 aa    -0.956275        -2.41679        -1.18112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19161039     iterations=    12 aa      2.19645       -0.633446        0.460337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32646073     iterations=    18 aa     0.367656       -0.917842       -0.949357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92471774     iterations=    12 aa    -0.245466         2.03856        -1.28015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94717326     iterations=     6 aa      1.99152       -0.598048         1.83471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01247494     iterations=    10 aa     -2.17150        0.377746        0.119293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95744611     iterations=    14 aa     -2.50675         1.63542        0.612582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32646073     iterations=     9 aa      1.04606        0.525073         2.07220    
guidesymopt> BEST orientation guidesym value     -20.51919461     for aa     -1.849496246        -1.175832212       -0.3753863697     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6634928     RMS=    0.5044086064E-02
guidesymcheck> mean and sd:         0.4586496712        0.2982308962 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4669273620        0.3264008142 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30918 E=    -120.703936852941     steps=  122 RMS= 0.71391E-02 Markov E=    -120.663492843558     t=     1875.8
guidesymopt> initial guidesym value for identity orientation=    -19.96418436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35360917    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13642918     iterations=    10 aa    -0.796932        -1.57698         1.64187    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75738999     iterations=    11 aa    -0.278933         1.03413         1.69296    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75738999     iterations=    12 aa    -0.117187         1.02109         1.42369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38800743     iterations=    10 aa    -0.750907        -2.44952        -1.13003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13642918     iterations=    11 aa      1.45686        0.849671        0.737457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68326790     iterations=    15 aa     0.200896       -0.953879         1.78211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17059518     iterations=     7 aa      1.90630       -0.347761E-01     1.49747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50070014     iterations=    12 aa     0.325407       -0.826094       -0.961742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68326790     iterations=    18 aa     0.677224       -0.934315         2.53417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13642918     iterations=    12 aa      1.57075       -0.558060       -0.587151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86200331     iterations=    18 aa     0.300768E-01    0.417018        -2.20619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50070014     iterations=    18 aa     0.737967       -0.430804        0.288748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16576035     iterations=     8 aa     0.874766         1.51264        -1.04743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21598577     iterations=     5 aa      1.00403       -0.998013         1.01258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19138356     iterations=    11 aa     -3.24250       -0.235978E-01    0.202446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04513078     iterations=     7 aa      1.11617         1.12713        0.770420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04513078     iterations=     8 aa     -1.25262         1.48070        -1.72366    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75738999     iterations=    20 aa    -0.988418        0.916639         2.66195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90597561     iterations=    15 aa     0.276312        0.210151       -0.487388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50070014     iterations=    16 aa     0.730329       -0.442394        0.258285    
guidesymopt> BEST orientation guidesym value     -20.75738999     for aa    -0.9884176691        0.9166389853         2.661948240     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7039369     RMS=    0.7139085984E-02
guidesymcheck> mean and sd:         0.4701067428        0.3690575820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5791535618        1.5791535618       -3.4444688077
guidesymcheck> mean and sd:         0.4255161101        0.2929721834 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30919 E=    -119.606355291766     steps=   83 RMS= 0.60260E-02 Markov E=    -120.703936852941     t=     1875.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30920 E=    -120.712730150331     steps=   86 RMS= 0.79825E-02 Markov E=    -120.703936852941     t=     1875.9
guidesymopt> initial guidesym value for identity orientation=    -19.93253329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71561935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17661918     iterations=    13 aa     -2.21937       -0.641741        0.671944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19320815     iterations=    17 aa     -1.72509        -2.81607       -0.528743E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19320815     iterations=     5 aa    -0.303552E-01   -0.170969         1.13623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70509599     iterations=    22 aa    -0.231291         1.03305         1.62753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24531712     iterations=     9 aa     0.692362        -1.15990        0.580915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05770773     iterations=     5 aa     0.113752E-01    0.714123        0.630800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50772413     iterations=    27 aa     -2.32766        -1.79522        -1.68417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70509599     iterations=    13 aa     0.674700        0.649273       -0.256703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12321544     iterations=    12 aa      1.25115         1.25928        -1.84287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17661918     iterations=    12 aa     0.719701        0.962449         2.31917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29305577     iterations=    15 aa    -0.671340        0.504589        -2.94460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96808538     iterations=     8 aa     -1.56487       -0.544935       -0.681149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32178981     iterations=    11 aa      1.62677         1.42166         1.29097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50772413     iterations=     8 aa     -1.15668       -0.690357E-01     1.30805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26540228     iterations=    10 aa    -0.112717E-01    -2.13711         2.30217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50772413     iterations=    15 aa      1.18285        -1.73004       -0.367083    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71561935     iterations=    19 aa     0.225304       -0.942247         1.80792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07773215     iterations=    10 aa     -1.13525         1.16119         1.26272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40962075     iterations=     9 aa    -0.494096       -0.930263        -2.76653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32178981     iterations=    15 aa     -1.15486       -0.752121         1.48909    
guidesymopt> BEST orientation guidesym value     -20.71561935     for aa     0.2253041970       -0.9422465755         1.807921524     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7127302     RMS=    0.7982549225E-02
guidesymcheck> mean and sd:         0.4265215874        0.3013596991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4246039966        1.4246039966       -3.6679641010
guidesymcheck> mean and sd:         0.4353070808        0.3166091978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7150947747        2.9269646724       -3.1980232819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30921 E=    -120.216060095685     steps=  112 RMS= 0.61263E-02 Markov E=    -120.712730150331     t=     1876.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30922 E=    -119.503186925164     steps=   90 RMS= 0.79873E-02 Markov E=    -120.712730150331     t=     1876.1
guidesymopt> initial guidesym value for identity orientation=    -20.10981157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79998232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57008000     iterations=    14 aa     -1.73235        -2.10712        -1.49060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07573877     iterations=     8 aa     -2.02387        -1.20392        -1.09732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54108406     iterations=     7 aa    -0.203679         2.25868        0.798883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26066834     iterations=    12 aa    -0.207230       -0.311463       -0.116250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30622338     iterations=    15 aa    -0.725767E-01     1.64625        0.443863    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87003408     iterations=    11 aa     0.276048         1.12141         1.12722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79998232     iterations=     8 aa     -1.36369         1.83708       -0.258368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79998232     iterations=    13 aa     -2.35433        0.157618        0.633669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23749936     iterations=    16 aa     0.176032         1.63614       -0.386669    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87003408     iterations=    21 aa      1.07054        0.312860       -0.745050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21199867     iterations=    10 aa     0.470045         1.81005        -2.69423    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87003408     iterations=    11 aa     -1.99882       -0.618287       -0.491123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20521702     iterations=    12 aa     0.206454        0.381502        -2.54937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57008000     iterations=    13 aa      1.51300        -1.51596       -0.746637E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79998232     iterations=    15 aa     0.947362        0.626339E-01     1.40082    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87003408     iterations=     9 aa     -1.88444         1.78157        -1.55525    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87003408     iterations=    19 aa     -2.20361        0.459092        -1.06838    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57008000     iterations=    16 aa    -0.493323        -2.35432        -1.14397    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87003408     iterations=    13 aa      1.05990        -1.20378        -2.65634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57008000     iterations=    11 aa      2.29455        0.411412        0.998417    
guidesymopt> BEST orientation guidesym value     -20.87003408     for aa     -2.203612683        0.4590918692        -1.068381729     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5031869     RMS=    0.7987316083E-02
guidesymcheck> mean and sd:         0.4808716723        0.3441006357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4685756525        0.3235651841 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30923 E=    -118.703859311214     steps=   90 RMS= 0.37073E-02 Markov E=    -119.503186925164     t=     1876.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30924 E=    -119.096215869424     steps=  180 RMS= 0.70553E-02 Markov E=    -119.503186925164     t=     1876.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30925 E=    -118.125172989401     steps=  138 RMS= 0.65893E-02 Markov E=    -119.503186925164     t=     1876.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30926 E=    -119.457698683874     steps=  123 RMS= 0.68169E-02 Markov E=    -119.503186925164     t=     1876.4
guidesymopt> initial guidesym value for identity orientation=    -20.21786920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46658455    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50458782     iterations=    14 aa     0.530051       -0.533444       -0.176400    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55448580     iterations=    12 aa     -2.46163       -0.115503        0.897941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46658455     iterations=    14 aa     -1.36491        -2.73480         1.75994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36240997     iterations=    11 aa     -1.99749        0.936933E-01    -1.94974    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29016940     iterations=    13 aa      1.01148        0.427869       -0.730388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50458782     iterations=    13 aa     -2.30469        -1.46812         1.02659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45502685     iterations=     7 aa     -1.98212       -0.146547        -1.40831    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29016940     iterations=     8 aa    -0.601979        -2.03652        0.579117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21739885     iterations=    10 aa     0.614911         2.68039        0.918788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36240997     iterations=     7 aa      1.79285       -0.965449         2.00684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21739885     iterations=    21 aa    -0.441963E-01     2.88051         1.02286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40029831     iterations=     9 aa      2.01363        -2.18972        0.528571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32452252     iterations=    12 aa     -2.56869        0.401810E-01    0.289477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57787753     iterations=    11 aa    -0.826917        0.474119        -2.51220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51776122     iterations=    15 aa      2.33538        0.855489         1.24021    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29016940     iterations=    11 aa     0.490888        0.967918        0.533215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21739885     iterations=     8 aa    -0.688907        0.106081       -0.564148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43877950     iterations=    15 aa    -0.281907        0.844687E-01    -1.40219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21739885     iterations=     5 aa    -0.634569       -0.286719        0.543865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57787753     iterations=    16 aa     -1.85928         2.20093         1.05521    
guidesymopt> BEST orientation guidesym value     -21.29016940     for aa     0.4908877050        0.9679184799        0.5332151240     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4576987     RMS=    0.6816878608E-02
guidesymcheck> mean and sd:         0.4012613515        0.3346614541 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.4513872824        1.4513872824       -3.4064973475
      21        1.5515958715        1.5515958715       -3.6757228735
guidesymcheck> suggest replacing atom       21 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30927 E=     -118.6196079172 steps=  120 RMS= 0.73979E-02                               t=     1876.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30928 E=     -118.5335272292 steps=   89 RMS= 0.74235E-02                               t=     1876.6
guidesymcheck> mean and sd:         0.4115343395        0.3770671997 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5440139119        2.9954011943       -3.4672977964
      21        1.8775979371        3.4291938087       -2.8265964418
guidesymcheck> suggest replacing atom       21 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30929 E=     -117.6566065407 steps=   96 RMS= 0.66806E-02                               t=     1876.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30930 E=     -119.2364751757 steps=   73 RMS= 0.52932E-02                               t=     1876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30931 E=    -118.935852441162     steps=   96 RMS= 0.58924E-02 Markov E=    -119.457698683874     t=     1876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30932 E=    -119.214163265981     steps=   88 RMS= 0.58716E-02 Markov E=    -119.457698683874     t=     1876.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30933 E=    -118.368275165168     steps=  100 RMS= 0.79316E-02 Markov E=    -119.457698683874     t=     1876.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30934 E=    -119.345739716523     steps=  139 RMS= 0.79324E-02 Markov E=    -119.457698683874     t=     1876.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30935 E=    -119.293550826618     steps=   73 RMS= 0.68259E-02 Markov E=    -119.457698683874     t=     1877.0
guidesymopt> initial guidesym value for identity orientation=    -20.25937605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51387238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75283026     iterations=    10 aa     0.360660       -0.845770       -0.643685    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75283026     iterations=    11 aa      2.02071         1.95528        -1.36189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41838463     iterations=     6 aa    -0.625992         1.39864        -1.37013    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34048336     iterations=    17 aa     0.712985        0.724956       -0.380014E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68422920     iterations=    17 aa     0.721774         2.11568        0.484373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12241722     iterations=     8 aa    -0.570425        0.152128       -0.340896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83660636     iterations=     9 aa    -0.928348        0.460023        0.292345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42491750     iterations=     8 aa    -0.260901       -0.381112E-01     2.79975    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34048336     iterations=    12 aa     0.899741        0.501226       -0.524142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75283026     iterations=    10 aa    -0.724944         2.16141       -0.455840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75283026     iterations=    12 aa      1.10509         2.32064        -1.15759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41838463     iterations=     8 aa    -0.882706E-01     1.71256        -1.93111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32620228     iterations=    22 aa    -0.764077        -1.73312        0.991239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46073843     iterations=    10 aa      2.13850       -0.315502         1.10297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48482966     iterations=    10 aa     -1.45811       -0.739696        -2.18353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75283026     iterations=    16 aa      1.28280         2.27470        -1.20548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45806602     iterations=    14 aa      2.47132        0.480808         2.23865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19285976     iterations=    11 aa    -0.336829         1.93710        -1.32008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47576698     iterations=    14 aa     0.691830         1.46387         2.84839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51387238     iterations=    11 aa      1.09908         2.71095        0.359811    
guidesymopt> BEST orientation guidesym value     -21.34048336     for aa     0.7129846261        0.7249555445       -0.3800140697E-02 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2935508     RMS=    0.6825948508E-02
guidesymcheck> mean and sd:         0.3705789520        0.3090932194 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8372275561        1.8372275561       -3.3792498013
guidesymcheck> mean and sd:         0.3944263052        0.3758196052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.4446756276        2.5701369424       -3.0820835838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30936 E=    -119.137590356620     steps=  158 RMS= 0.78259E-02 Markov E=    -119.293550826618     t=     1877.1
guidesymopt> initial guidesym value for identity orientation=    -20.21044691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76268654    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41147350     iterations=    11 aa    -0.805620         1.10728         2.54310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36970262     iterations=     6 aa     0.929219        -1.87103        -1.73859    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.41147350     iterations=    12 aa     0.767445        0.610727       -0.184508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32407606     iterations=    10 aa     -1.52162        0.901669        -1.78575    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75518912     iterations=    10 aa     -1.81461        -2.07576        -1.19940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62751519     iterations=    11 aa      2.24201        0.263197        -1.05329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62751519     iterations=    21 aa     0.881916E-01     2.12512        0.625184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76268654     iterations=     9 aa     0.926655         2.25280        -1.12540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38954239     iterations=    18 aa     -1.02007        -1.58652         1.40381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83755954     iterations=     6 aa      1.73764         2.10716         1.52085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53538475     iterations=    10 aa     0.117619        -1.41221        -1.46063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76268654     iterations=    19 aa     0.717672       -0.661633        0.281324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75518912     iterations=    15 aa     -1.00137        -2.37027        -1.00363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76268654     iterations=    15 aa     -1.81540         1.22488        0.346744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58570838     iterations=    18 aa      1.43010        0.749253         2.29950    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.41147350     iterations=    15 aa     0.817976        0.547611       -0.335505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37772263     iterations=     8 aa      1.80633       -0.222668        0.336785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75518912     iterations=    10 aa    -0.284502        0.797452       -0.643520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42633992     iterations=    17 aa      1.63092        0.661338        0.868935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47568747     iterations=     9 aa     0.939133        0.347384        -2.85433    
guidesymopt> BEST orientation guidesym value     -21.41147350     for aa    -0.8056199047         1.107279498         2.543096954     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1375904     RMS=    0.7825946799E-02
guidesymcheck> mean and sd:         0.3923184450        0.3488436483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3951040532        0.3692300868 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5237970719        1.5493660127       -3.6748242137
      25        1.6831032917        2.4982697247       -3.6173809088
guidesymcheck> suggest replacing atom       25 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30937 E=     -118.2077096379 steps=  110 RMS= 0.69472E-02                               t=     1877.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30938 E=     -118.6078146505 steps=  112 RMS= 0.77352E-02                               t=     1877.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30939 E=    -118.726343399313     steps=  148 RMS= 0.77961E-02 Markov E=    -119.137590356620     t=     1877.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30940 E=    -118.419880346577     steps=  120 RMS= 0.73486E-02 Markov E=    -119.137590356620     t=     1877.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30941 E=    -119.093474863686     steps=   69 RMS= 0.62920E-02 Markov E=    -119.137590356620     t=     1877.4
guidesymopt> initial guidesym value for identity orientation=    -20.07774564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80785390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80785390     iterations=    11 aa     -2.39160       -0.962573         1.26380    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48453477     iterations=    10 aa      1.24548        -2.24652         1.32049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75012973     iterations=    10 aa      1.13083        -1.82330       -0.354965    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48453477     iterations=    12 aa     0.502096        0.854298        0.480109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48358764     iterations=     7 aa     0.714627E-01    -1.32038         1.38404    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.48453477     iterations=     9 aa     -2.26390         1.13363        -1.27883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80785390     iterations=    13 aa      2.04682         1.84352        -1.41158    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48453477     iterations=    20 aa     0.229815         1.00543         1.03993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34120668     iterations=    16 aa    -0.102950        -2.22920         2.07160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14136456     iterations=     8 aa     -2.37901       -0.444088        -1.49579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47739849     iterations=    11 aa     -1.16382        0.131119        -1.67463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41038244     iterations=    12 aa    -0.454268         2.03879       -0.831200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80785390     iterations=    14 aa     -2.20666        0.587154        0.688665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80785390     iterations=    13 aa     -2.41920       -0.387565         1.08871    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29725623     iterations=    14 aa    -0.891779         2.62281       -0.732387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29725623     iterations=    10 aa     0.585050       -0.313992E-01    0.226501    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48453477     iterations=    14 aa      1.12312       -0.602681        -2.28152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27540730     iterations=     5 aa      1.57928        -2.35892        0.476189    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.48453477     iterations=     9 aa     -1.81885         2.18561        -1.51207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44519515     iterations=     7 aa     -1.97453       -0.650233         1.26954    
guidesymopt> BEST orientation guidesym value     -21.48453477     for aa     0.5020957851        0.8542976925        0.4801092967     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.0934749     RMS=    0.6292010669E-02
guidesymcheck> mean and sd:         0.3762063078        0.3399818751 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4309511982        1.4309511982       -3.2726491941
guidesymcheck> mean and sd:         0.3772118051        0.3509749901 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5452072068        1.5657571304       -3.7088864938
      25        1.6980299018        2.4762344450       -3.6171453006
guidesymcheck> suggest replacing atom       25 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30942 E=     -117.9931333824 steps=   84 RMS= 0.50057E-02                               t=     1877.5
guidesymcheck> suggest replacing atom       23 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30943 E=     -118.4604117106 steps=  151 RMS= 0.72181E-02                               t=     1877.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30944 E=    -118.780486468696     steps=   70 RMS= 0.71722E-02 Markov E=    -119.093474863686     t=     1877.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30945 E=    -119.160957875083     steps=   78 RMS= 0.79185E-02 Markov E=    -119.093474863686     t=     1877.7
guidesymopt> initial guidesym value for identity orientation=    -20.18771568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83413524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32675596     iterations=    16 aa    -0.771895        0.377630         2.19494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83251126     iterations=    18 aa    -0.913019       -0.408212       -0.588966    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38826525     iterations=     8 aa     0.319504        0.988745        0.853874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79048999     iterations=    21 aa      1.56896         2.06326        -1.30472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56067770     iterations=    14 aa    -0.679597       -0.346316       -0.723458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58837751     iterations=    10 aa     0.890103       -0.829039        -1.81420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32675596     iterations=     6 aa     -2.78991       -0.488750       -0.991050    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.40287783     iterations=    11 aa     0.434290        0.807805        0.619504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20508333     iterations=     8 aa    -0.988149        0.788541        -1.01949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83891565     iterations=     5 aa    -0.186486        -1.23613         1.15548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83251126     iterations=    12 aa     -1.11421        0.264317        -1.76757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79048999     iterations=    11 aa     0.362691         2.30598       -0.885174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04778457     iterations=    26 aa    -0.813990        0.564232        0.372139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47662958     iterations=    10 aa     -1.91444        0.381355         2.08509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04778457     iterations=    12 aa     0.824067        -2.02867       -0.431022    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40287783     iterations=    10 aa     -1.50869        -1.65854        0.954289E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.40287783     iterations=    14 aa     -2.39601        0.455956       -0.947800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83891565     iterations=     9 aa    -0.660575       -0.975662        0.376950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.38826525     iterations=     9 aa     -1.06071         1.06783         2.74134    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04778457     iterations=    15 aa     -1.05177        -2.26821        -1.24717    
guidesymopt> BEST orientation guidesym value     -21.40287783     for aa     0.4342903270        0.8078054168        0.6195043072     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.1609579     RMS=    0.7918539613E-02
guidesymcheck> mean and sd:         0.4155649982        0.3223598637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7594033227        1.7594033227       -3.2473823171
guidesymcheck> mean and sd:         0.3849354677        0.2617825544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.2744302413        1.7545113506       -3.6564522798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30946 E=    -119.487352402717     steps=   93 RMS= 0.69647E-02 Markov E=    -119.160957875083     t=     1877.8
guidesymopt> initial guidesym value for identity orientation=    -20.26010997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77464394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98504226     iterations=    21 aa     -1.15208       -0.502603         2.17721    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51405614     iterations=     5 aa    -0.790420       -0.948730E-01     1.60263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72139373     iterations=    18 aa     0.780579         2.30012        0.448751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51405614     iterations=     7 aa      1.88216        -1.54181        0.311375E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62176865     iterations=    12 aa      1.04542       -0.307507        0.285739    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20273996     iterations=    13 aa     -2.07851       -0.580077       -0.598194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77464394     iterations=    14 aa    -0.606891        -1.03785        -2.03001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56440305     iterations=    11 aa     -1.39761         1.12419         1.81274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98504226     iterations=     9 aa     -1.19035        -2.23607        -1.30345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49807036     iterations=    13 aa      2.11806        -1.39659        0.742738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56380810     iterations=     5 aa     0.235627E-02     1.50748       -0.643921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98504226     iterations=    12 aa    -0.590683        0.799404       -0.244785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82324565     iterations=    10 aa     0.483047        0.494970        0.649865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54111398     iterations=     5 aa      1.43730       -0.800852         2.02614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60786027     iterations=    13 aa      1.16392        -1.12723        -1.16096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60786027     iterations=     8 aa      1.49878       -0.108670       -0.579878E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33389360     iterations=     8 aa      1.33486       -0.676191         1.79329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80927808     iterations=     7 aa    -0.813053       -0.587283       -0.140141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60786027     iterations=    11 aa    -0.144197        -2.26467         2.11843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98504226     iterations=    14 aa     0.695583        -2.08308       -0.513865    
guidesymopt> BEST orientation guidesym value     -21.20273996     for aa     -2.078513510       -0.5800770914       -0.5981944476     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4873524     RMS=    0.6964714618E-02
guidesymcheck> mean and sd:         0.4440271445        0.3669311569 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.6153074946        1.6153074946       -3.3670569049
      25        2.0675423592        2.0675423592       -3.6521116925
guidesymcheck> suggest replacing atom       25 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30947 E=     -118.1736393274 steps=   48 RMS= 0.68956E-02                               t=     1877.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30948 E=     -119.7492453070 steps=  147 RMS= 0.49912E-02                               t=     1877.9
guidesymcheck> mean and sd:         0.4242450498        0.2956825829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5123630754        3.1276705700       -3.3429341742
guidesymcheck> new minimum improves the energy from     -119.4873524     to     -119.7492453    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30949 E=    -119.652326885984     steps=  125 RMS= 0.79166E-02 Markov E=    -119.749245307031     t=     1878.0
guidesymopt> initial guidesym value for identity orientation=    -20.31271811    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57911707    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75871098     iterations=    26 aa    -0.329331        -1.05143         1.11404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87369542     iterations=    20 aa    -0.752894        0.629061        0.474097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66692827     iterations=    11 aa     0.612255        0.235554         2.83526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45141017     iterations=    14 aa    -0.650200        0.447476        -2.82448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75871098     iterations=     9 aa    -0.750162       -0.721265        0.208406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45141017     iterations=     9 aa    -0.223539       -0.502077        0.570089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75871098     iterations=    24 aa     -1.14380        0.303675        -1.63528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57535943     iterations=     8 aa     0.729831E-01    -1.67766       -0.515514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81093389     iterations=    15 aa     -1.46097        -2.73047         1.20002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54552145     iterations=     9 aa     0.492997        -1.10973         1.79050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81093389     iterations=    18 aa     0.673898         1.14537         3.25891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49484841     iterations=     9 aa    -0.199483         1.80342        0.309204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81773261     iterations=    21 aa     -2.25702       -0.984556E-01   -0.851509    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81093389     iterations=    18 aa    -0.614970       -0.891102        -2.68778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53203963     iterations=    12 aa      1.78690         1.79757        0.973594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75871098     iterations=     7 aa      1.62844        -2.20381        -1.56611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47707363     iterations=    10 aa     0.889289         1.21512       -0.291508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44428249     iterations=    11 aa      1.72906        -1.13317         1.40090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83983016     iterations=    10 aa    -0.894610        -1.68280         1.60669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81093389     iterations=     9 aa     -2.23860        -1.66679         1.09339    
guidesymopt> BEST orientation guidesym value     -20.87369542     for aa    -0.7528942861        0.6290606586        0.4740968526     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7492453     RMS=    0.7916609242E-02
guidesymcheck> mean and sd:         0.4808339203        0.3818036211 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.7574951500        1.7574951500       -3.4458638116
      21        1.9198557272        1.9198557272       -3.6055483231
guidesymcheck> suggest replacing atom       21 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30950 E=     -119.1774850379 steps=   62 RMS= 0.67552E-02                               t=     1878.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30951 E=     -119.7486322508 steps=   47 RMS= 0.49386E-02                               t=     1878.1
guidesymcheck> mean and sd:         0.4905921200        0.3761044873 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.6247988596        3.3822940096       -3.4524388543
       5        1.6684669284        2.5528287956       -3.1825969479
guidesymcheck> suggest replacing atom        5 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30952 E=     -118.0400314106 steps=   55 RMS= 0.73370E-02                               t=     1878.1
guidesymcheck> suggest replacing atom       43 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30953 E=     -119.3109177342 steps=   61 RMS= 0.74380E-02                               t=     1878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30954 E=    -118.961507271790     steps=  102 RMS= 0.75196E-02 Markov E=    -119.749245307031     t=     1878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30955 E=    -119.584878838258     steps=   78 RMS= 0.63476E-02 Markov E=    -119.749245307031     t=     1878.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30956 E=    -119.579769355123     steps=  109 RMS= 0.75978E-02 Markov E=    -119.749245307031     t=     1878.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.19295031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01455542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59018241     iterations=     8 aa     -1.69333        0.917297         1.51411    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90855640     iterations=    12 aa      2.26360       -0.474805        0.813894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65147619     iterations=     8 aa     -1.29900       -0.561956        0.654104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90855640     iterations=    14 aa    -0.600611        0.745339        0.111106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54458949     iterations=    14 aa     0.550531         2.34748        0.178864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90855640     iterations=    11 aa    -0.976097        -2.22956        -1.08235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62757341     iterations=    15 aa      1.37049         1.34914        0.839963E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01455542     iterations=     8 aa    -0.705065        -2.05558        0.634635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62757341     iterations=     8 aa     -1.30901        0.932734        -2.23710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90855640     iterations=     8 aa    -0.935898        0.373103         1.05412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34393669     iterations=     8 aa      2.07243       -0.435661         1.22611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76043461     iterations=    20 aa      2.16103        0.414045       -0.597912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53112178     iterations=     9 aa     0.649672        -1.29128        -2.37490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90855640     iterations=     9 aa      1.13748        0.856763        -2.74543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76043461     iterations=    15 aa    -0.982146       -0.306827       -0.739632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77476923     iterations=    11 aa     0.293355       -0.723384        -1.10165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90855640     iterations=     8 aa      1.68074        -1.41832        0.284116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76043461     iterations=     7 aa     0.588388         2.14071        0.681918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47821709     iterations=     9 aa      2.43541        -1.64763       -0.351573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66795396     iterations=     8 aa    -0.698845E-02    -2.06861        -2.21678    
guidesymopt> BEST orientation guidesym value     -21.01455542     for aa      1.041529956        -1.081838545        -2.631246350     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5797694     RMS=    0.7597788620E-02
guidesymcheck> mean and sd:         0.4865885359        0.3344896792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5276275124        1.5276275124       -3.6044879265
guidesymcheck> mean and sd:         0.4687241835        0.3090230295 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30957 E=    -118.300275740889     steps=  125 RMS= 0.79590E-02 Markov E=    -119.579769355123     t=     1878.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30958 E=    -120.170379754406     steps=  141 RMS= 0.79493E-02 Markov E=    -119.579769355123     t=     1878.5
guidesymopt> initial guidesym value for identity orientation=    -20.65102236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23909522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87490619     iterations=    16 aa    -0.467253       -0.307475        -2.24221    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82604905     iterations=    13 aa      1.19439         2.39232        0.292807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84984260     iterations=    12 aa     -1.37126       -0.213195        0.237418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93340562     iterations=     9 aa    -0.241737        0.188990        -1.53381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05903841     iterations=     9 aa    -0.432894         2.25066       -0.502327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03631964     iterations=     8 aa     0.536375         1.89436        0.757910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82604905     iterations=    12 aa     0.428723       -0.617400         2.93377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78457556     iterations=    16 aa    -0.260202        0.467740       -0.566460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95110178     iterations=    14 aa     0.220520       -0.913529       -0.307297    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30422663     iterations=    10 aa     0.912639        0.290632       -0.829816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95158983     iterations=    12 aa    -0.987110        0.551083        0.585542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60021163     iterations=     6 aa      2.34530        -1.02498         1.41450    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30422663     iterations=    14 aa     0.456685        -2.40317         1.03124    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30422663     iterations=    10 aa     0.908507        0.299125       -0.811805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95158983     iterations=    12 aa     0.436138         1.25608        -1.87477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03631964     iterations=    10 aa      1.97076        -1.20129        -1.58966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03631964     iterations=    11 aa      1.61516         1.00307       -0.237529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95158983     iterations=    22 aa     -1.40123        -2.04287        -1.49700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83126551     iterations=     9 aa      1.72609        -1.63514         1.77334    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30422663     iterations=    22 aa     0.195263E-01     1.02618         1.46435    
guidesymopt> BEST orientation guidesym value     -21.30422663     for aa     0.9085067893        0.2991253761       -0.8118053566     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1703798     RMS=    0.7949291128E-02
guidesymcheck> mean and sd:         0.4632863910        0.4210800123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.6989476838        2.6989476838       -3.5455438982
guidesymcheck> mean and sd:         0.4532094378        0.3675895481 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7816233355        2.4706062523       -3.6315076301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30959 E=    -119.790765409329     steps=  152 RMS= 0.70235E-02 Markov E=    -120.170379754406     t=     1878.6
guidesymopt> initial guidesym value for identity orientation=    -20.47939257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11033041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74525446     iterations=     9 aa     -1.86540        0.581301         1.94843    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11831688     iterations=    16 aa    -0.944465       -0.767537E-01    -1.26376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76822793     iterations=    11 aa     -1.04947         1.04925        -1.21527    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24433200     iterations=    14 aa     0.506407        0.786758        0.242180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04851078     iterations=    11 aa     -2.67383        -1.08091        0.262851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77389046     iterations=    15 aa      1.80517       -0.207169        0.170659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95740782     iterations=     8 aa      1.13979         1.80345        -1.13339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87035634     iterations=     9 aa    -0.766078        -1.32032        -2.55710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95740782     iterations=     9 aa      1.45959       -0.147528         1.95335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11033041     iterations=    14 aa    -0.953585       -0.823464        -2.66400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02879520     iterations=    15 aa    -0.303328        0.995566       -0.517295    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24433200     iterations=    13 aa     -1.50125         2.75668        -1.47428    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24433200     iterations=    13 aa     0.841959        0.449311       -0.699215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96491987     iterations=    17 aa    -0.579656        -2.41101       -0.714847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11831688     iterations=    20 aa    -0.652225         1.58928        -3.40011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05351403     iterations=     8 aa    -0.875397         1.38619         2.53084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71462273     iterations=     9 aa     -1.44777         1.84108         1.79120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11831688     iterations=    15 aa     -2.13567        -3.34551       -0.448822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11033041     iterations=    11 aa     -2.24496        0.722253        0.675334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02879520     iterations=     7 aa     0.250469        -2.14879       -0.546622    
guidesymopt> BEST orientation guidesym value     -21.24433200     for aa     -1.501249291         2.756676059        -1.474278349     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7907654     RMS=    0.7023506185E-02
guidesymcheck> mean and sd:         0.5254121745        0.6548217910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        4.7553629827        4.7553629827       -3.5107338068
guidesymcheck> mean and sd:         0.4722694914        0.4233266190 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.1614993376        6.9168623203       -3.5107338068
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30960 E=    -119.166398804363     steps=  125 RMS= 0.77965E-02 Markov E=    -119.790765409329     t=     1878.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30961 E=    -119.596621422679     steps=  105 RMS= 0.57924E-02 Markov E=    -119.790765409329     t=     1878.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30962 E=    -119.031558175388     steps=  104 RMS= 0.72304E-02 Markov E=    -119.790765409329     t=     1878.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30963 E=    -118.554277124272     steps=  160 RMS= 0.78530E-02 Markov E=    -119.790765409329     t=     1878.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30964 E=    -119.778156052906     steps=   61 RMS= 0.72809E-02 Markov E=    -119.790765409329     t=     1879.0
guidesymopt> initial guidesym value for identity orientation=    -20.52510088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93101200    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12141615     iterations=    12 aa     0.740485        -2.53320         1.13258    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21832030     iterations=    19 aa      1.69064        -2.43294        -1.40424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11031621     iterations=    17 aa      2.50967        0.915562         1.19054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69570232     iterations=     8 aa     -1.87741        0.550045        0.145855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91165252     iterations=    14 aa     0.482469        -1.11502        0.219170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91165252     iterations=    17 aa    -0.981460        -1.04009        -1.77894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09991898     iterations=    15 aa      1.01765        0.929485E-02     1.55327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93101200     iterations=     8 aa      2.10026         1.10046        0.169586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57573408     iterations=    12 aa    -0.254917        -2.64676        -1.58151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12141615     iterations=    10 aa     0.679713        -1.20058        -3.02480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86321227     iterations=     7 aa      1.41761        -1.11617         1.31255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11031621     iterations=    16 aa      1.67845        -1.55358        0.222926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89203106     iterations=    13 aa     -1.36033         1.48507        -2.53973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63397295     iterations=    13 aa     0.731104        -1.51920       -0.627814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09991898     iterations=    10 aa      2.89049         1.19386        -1.43614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11031621     iterations=    23 aa    -0.289506        -2.37907       -0.739101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11031621     iterations=    11 aa     0.697208        0.891570        -2.34676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72422557     iterations=    12 aa    -0.307425       -0.104694        0.642551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57573408     iterations=    14 aa      1.28141        -1.81814       -0.963005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09991898     iterations=    21 aa     0.834483       -0.408598        0.699724    
guidesymopt> BEST orientation guidesym value     -21.21832030     for aa      1.690635486        -2.432941150        -1.404241607     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7781561     RMS=    0.7280932207E-02
guidesymcheck> mean and sd:         0.5101576559        0.4592751977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.4426220853        2.4426220853       -3.5839034179
guidesymcheck> mean and sd:         0.4823784496        0.3802914238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7760869102        1.9774932108       -3.3413953503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30965 E=    -119.932081633815     steps=  129 RMS= 0.59853E-02 Markov E=    -119.778156052906     t=     1879.1
guidesymopt> initial guidesym value for identity orientation=    -20.98485501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48854072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.46547593     iterations=    10 aa     0.377498E-01   -0.395746        -2.36567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.39141268     iterations=    12 aa     -2.21134       -0.390424       -0.534233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.27400349     iterations=     7 aa    -0.177677       -0.787626E-01    -2.83572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14502202     iterations=     6 aa     -1.00307       -0.430290        -1.68311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.32476243     iterations=    26 aa    -0.351976         1.00427         1.83642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88582458     iterations=    11 aa     -1.67002       -0.782254        -1.45634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.30081015     iterations=     9 aa    -0.136603        -2.33010       -0.861895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99834593     iterations=    20 aa     -2.12858       -0.352933         2.22578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00959089     iterations=    13 aa     0.108585         1.69559         2.12203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91076475     iterations=     8 aa    -0.223185        -1.87024         1.96379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17202369     iterations=     7 aa     -2.16100        -1.45419         1.07608    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.48854072     iterations=     8 aa     0.150736        -1.11659         1.77434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.27400349     iterations=    13 aa     0.905999E-01   -0.106403        0.874716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.46547593     iterations=    10 aa     0.698463E-01    -3.19758        0.477151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.36158103     iterations=    14 aa     0.707283        -2.30366         1.43961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.36158103     iterations=     9 aa    -0.740002         1.38345         2.47516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.27400349     iterations=    15 aa     -2.30280         1.96542        0.115333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.27400349     iterations=    13 aa     0.834015E-01   -0.110708        0.755488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32476243     iterations=    10 aa     -1.09639        -1.95389        0.161808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.27400349     iterations=    19 aa     0.158911       -0.405382E-01     2.10365    
guidesymopt> BEST orientation guidesym value     -21.48854072     for aa      2.259935782        0.1974121741       -0.7148018699     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9320816     RMS=    0.5985337933E-02
guidesymcheck> mean and sd:         0.4609893257        0.3650060788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9667965084        1.9667965084       -3.7908933107
guidesymcheck> mean and sd:         0.4536915545        0.4107580054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.5700659237        2.8909498861       -3.4516742669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30966 E=    -119.587684245898     steps=   77 RMS= 0.47955E-02 Markov E=    -119.932081633815     t=     1879.2
guidesymopt> initial guidesym value for identity orientation=    -21.01506082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62068158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97817777     iterations=    10 aa    -0.617715         1.91760        -2.15084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90947896     iterations=    11 aa     -1.83104        0.903863         1.39564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.41866751     iterations=    20 aa     -1.17079        0.884048         2.90806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.48118628     iterations=    13 aa     -1.72601         2.01916        -1.57316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.48118628     iterations=    12 aa     -1.90294       -0.848639       -0.287104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.44783382     iterations=    17 aa    -0.958184E-01    -1.16293        -1.54217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06260776     iterations=    14 aa     0.535222         1.09608        -1.60641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98037024     iterations=    11 aa     -1.55544       -0.442279        0.480021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02998692     iterations=    18 aa     0.190803E-01   -0.245236E-01   -0.130660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26070395     iterations=    20 aa     0.578439       -0.672326       -0.463190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85092399     iterations=    10 aa     -2.07944        0.566992       -0.513035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76273550     iterations=    11 aa     0.424179        0.166797        -3.13356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07134716     iterations=     5 aa     -1.81904       -0.966284E-02   -0.318033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94222095     iterations=    13 aa     -2.21615        0.225449        -1.45779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.48118628     iterations=    14 aa    -0.125362        -2.24347         1.01078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02998692     iterations=    19 aa     0.202574         3.11300       -0.344579E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94222095     iterations=    13 aa    -0.553564         1.30189         1.57438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02998692     iterations=    19 aa      1.27982         2.85479       -0.442967E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.40475387     iterations=    13 aa      2.46245        0.278407         1.05052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.44783382     iterations=    10 aa    -0.349497        -1.19253        -1.89494    
guidesymopt> BEST orientation guidesym value     -21.62068158     for aa      2.252208210        -1.138255984        -1.211615877     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.5876842     RMS=    0.4795467145E-02
guidesymcheck> mean and sd:         0.4330879582        0.3546979660 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5523059021        1.5523059021       -3.7498266006
guidesymcheck> mean and sd:         0.4462812072        0.3971464890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7161963719        1.8943498215       -3.7488351356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30967 E=    -118.109600377516     steps=  125 RMS= 0.67814E-02 Markov E=    -119.587684245898     t=     1879.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30968 E=    -118.557123585950     steps=   75 RMS= 0.58080E-02 Markov E=    -119.587684245898     t=     1879.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30969 E=    -120.080184553256     steps=   66 RMS= 0.73448E-02 Markov E=    -119.587684245898     t=     1879.4
guidesymopt> initial guidesym value for identity orientation=    -21.13509636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.71550509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.48832675     iterations=    17 aa     -1.28673        -2.30185        -1.44149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.48832675     iterations=    16 aa      1.99953         1.60325         1.37317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.28226520     iterations=    11 aa     -1.40391         1.56914       -0.908070E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.43801174     iterations=    18 aa     0.979694        0.205104        -1.32842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05067404     iterations=    13 aa     0.836192E-01     1.91353        0.130064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97601627     iterations=    17 aa     -1.35839        -1.03686         1.62894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.48832675     iterations=    13 aa     0.317064         1.21866        -2.10375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.48832675     iterations=    11 aa     0.182617         1.19794        -1.92632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.48832675     iterations=    11 aa     -1.05724        0.887854E-01     1.03251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.48832675     iterations=    18 aa    -0.861013        -2.37190        -1.32981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.48832675     iterations=    19 aa      1.74973         2.06599         1.49282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.48832675     iterations=    17 aa     0.252346        -2.27173       -0.913295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20899234     iterations=     9 aa     -1.44393        -1.49500        0.264439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.48832675     iterations=    27 aa     -1.10807       -0.216799         1.52856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98233992     iterations=    13 aa     -1.01849        -1.51161        -1.32899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20899234     iterations=    13 aa     0.259051         1.14612         1.36166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70069682     iterations=    10 aa      2.50349         1.34784        0.394904    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.71550509     iterations=    13 aa     -2.10982         1.99283         1.45621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28226520     iterations=    13 aa     -2.20778        0.171814        0.802309    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.71550509     iterations=    14 aa    -0.458234         2.42544         1.08835    
guidesymopt> BEST orientation guidesym value     -21.71550509     for aa    -0.4582337009         2.425444396         1.088347408     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0801846     RMS=    0.7344779065E-02
guidesymcheck> mean and sd:         0.4221074991        0.3677757810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6806715112        1.6806715112       -3.8280106071
guidesymcheck> mean and sd:         0.4551748249        0.4085886991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7475986570        1.9973218993       -3.7319417322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30970 E=    -120.080325889604     steps=   71 RMS= 0.67776E-02 Markov E=    -120.080184553256     t=     1879.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30971 E=    -118.978227348713     steps=   89 RMS= 0.78600E-02 Markov E=    -120.080325889604     t=     1879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30972 E=    -120.092450485565     steps=   98 RMS= 0.63669E-02 Markov E=    -120.080325889604     t=     1879.5
guidesymopt> initial guidesym value for identity orientation=    -21.17282131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.81811050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95236389     iterations=    21 aa     0.949259        -1.52887        -1.03339    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.88461793     iterations=     7 aa    -0.754670       -0.600769       -0.865039E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.34110055     iterations=    20 aa      2.20466        0.844253         1.07942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77468404     iterations=     7 aa     0.841220        0.583667        0.871251    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.88461793     iterations=    12 aa     0.656139        -1.13963         2.46427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96568025     iterations=    13 aa      2.21384        0.491111        -1.99920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04149297     iterations=    21 aa      1.35260       -0.343184       -0.725858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.42671528     iterations=    12 aa      1.11483        0.325342         1.97689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.81811050     iterations=     7 aa    -0.264960        -2.23031        0.658175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77468404     iterations=    10 aa     -2.02924        0.907649       -0.626921    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.88461793     iterations=     7 aa    -0.639988E-01     2.35583        0.949520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90802235     iterations=    12 aa    -0.469915        -2.34518        -2.36573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79670492     iterations=     7 aa     -1.02930         1.13339        0.629943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86570003     iterations=     9 aa     0.582777         1.34667       -0.670779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83148974     iterations=    14 aa     -1.48583         1.65798         1.95893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65835883     iterations=    11 aa     -2.93095       -0.149320         1.14609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.42671528     iterations=    21 aa     0.322910       -0.934070       -0.798403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.81811050     iterations=    17 aa      1.16023       -0.367282        -2.11793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95236389     iterations=    10 aa     0.125270        -2.03575        -1.68951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.81811050     iterations=     9 aa      1.27792        -2.18567         1.26561    
guidesymopt> BEST orientation guidesym value     -21.88461793     for aa     0.6561392664        -1.139632171         2.464266837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0924505     RMS=    0.6366882458E-02
guidesymcheck> mean and sd:         0.4065220142        0.3787662609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6962692153        1.6962692153       -3.6845019599
guidesymcheck> mean and sd:         0.3991522881        0.3654520315 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7370033512        2.7350190199       -3.5190957780
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30973 E=    -119.861692135382     steps=   84 RMS= 0.60609E-02 Markov E=    -120.092450485565     t=     1879.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30974 E=    -119.985210477430     steps=  121 RMS= 0.79751E-02 Markov E=    -120.092450485565     t=     1879.7
guidesymopt> initial guidesym value for identity orientation=    -20.64001790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57764259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97576160     iterations=    13 aa    -0.828498        -1.10350        -2.45869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72241366     iterations=     7 aa     -1.57814       -0.553047        -1.62770    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.57764259     iterations=     9 aa     -1.04622        0.344453E-01    -1.42527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54946917     iterations=     9 aa    -0.674895E-01    0.438401       -0.432562E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90598250     iterations=    13 aa     -1.88057         1.28204        0.123919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01258297     iterations=    24 aa     0.155285        0.389351         2.60668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56202967     iterations=     9 aa      1.16400       -0.218345        0.100460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90598250     iterations=    15 aa     -1.58559         1.63071       -0.879086E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97576160     iterations=     9 aa      1.14750        0.102291         1.65761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.32029879     iterations=     9 aa     -2.45646        0.809227        -1.30931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22614996     iterations=    26 aa     0.625994        0.740497        0.139680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74227440     iterations=    12 aa     0.219700        -2.08712        -2.49784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22614996     iterations=    17 aa     -1.69345        -1.36608       -0.130597    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.57764259     iterations=    11 aa     0.363632        -1.11685         2.07394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95937754     iterations=    16 aa      1.02698        -1.79250       -0.226680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22614996     iterations=     8 aa     0.185889E-01    -2.31548        0.861826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95937754     iterations=    11 aa    -0.255210E-02    -2.17487       -0.847960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95937754     iterations=     7 aa      1.76741        -1.09755        0.383645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95937754     iterations=    19 aa      2.02513       -0.657901        0.673082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46386667     iterations=     9 aa     0.326431        -1.15261        0.304568E-01
guidesymopt> BEST orientation guidesym value     -21.57764259     for aa     0.3636319740        -1.116850532         2.073936510     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9852105     RMS=    0.7975115654E-02
guidesymcheck> mean and sd:         0.3908639252        0.3225002527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0258934738        2.0258934738       -3.5718547461
guidesymcheck> mean and sd:         0.3793061587        0.2886268905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6229436558        2.5825933695       -3.3720731919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30975 E=    -119.106225228604     steps=   80 RMS= 0.75944E-02 Markov E=    -119.985210477430     t=     1879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30976 E=    -119.871129068809     steps=   69 RMS= 0.71656E-02 Markov E=    -119.985210477430     t=     1879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30977 E=    -119.040498638650     steps=   99 RMS= 0.77071E-02 Markov E=    -119.985210477430     t=     1879.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30978 E=    -119.118761255627     steps=  110 RMS= 0.70021E-02 Markov E=    -119.985210477430     t=     1880.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30979 E=    -119.984194972137     steps=   71 RMS= 0.72403E-02 Markov E=    -119.985210477430     t=     1880.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30980 E=    -120.232250954475     steps=   80 RMS= 0.75676E-02 Markov E=    -119.984194972137     t=     1880.0
guidesymopt> initial guidesym value for identity orientation=    -20.37845167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80576879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80576879     iterations=     8 aa    -0.492242         2.25815       -0.745754    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80576879     iterations=    10 aa     0.765246       -0.544468        0.893589E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33350010     iterations=    12 aa      1.86956         1.16441       -0.195883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91016000     iterations=    12 aa      1.12170        0.966688E-02    -1.41615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56178334     iterations=    22 aa     -1.93073       -0.388228       -0.396720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61031307     iterations=    14 aa     -1.56078        -1.18035       -0.319000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56178334     iterations=    14 aa     0.336498         1.27600         1.41185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62131107     iterations=    13 aa    -0.255250         3.14624       -0.348906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57044751     iterations=    17 aa      2.13586        0.431869        -1.87701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46598348     iterations=    10 aa     0.177489        -1.87487        -1.06307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41631536     iterations=     8 aa     0.151464        -2.25992         2.02839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91016000     iterations=    17 aa     -2.23047       -0.191358       -0.810983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58904074     iterations=    10 aa      1.24223        0.337079        -1.33389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56868027     iterations=    11 aa      1.65617       -0.652786E-01    0.304183    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33350010     iterations=     8 aa    -0.349581       -0.915537        0.874749    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21257028     iterations=     9 aa     -1.02417        0.884194        -1.43470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43823040     iterations=     8 aa     0.609905        -2.09308         2.39366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57044751     iterations=    15 aa     0.142434         1.69466       -0.121717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54299150     iterations=     9 aa    -0.255097E-01    -1.26664        0.550052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57044751     iterations=    21 aa      2.10811        0.675194E-01     2.39750    
guidesymopt> BEST orientation guidesym value     -21.33350010     for aa      1.869562395         1.164405021       -0.1958827809     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2322510     RMS=    0.7567573145E-02
guidesymcheck> mean and sd:         0.3825440058        0.3085413812 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6512359053        1.6512359053       -2.8042366683
guidesymcheck> mean and sd:         0.3921261806        0.3237389858 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7327426653        1.7354217257       -3.5141971452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30981 E=    -118.727103825406     steps=   68 RMS= 0.52624E-02 Markov E=    -120.232250954475     t=     1880.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30982 E=    -119.038784836989     steps=  109 RMS= 0.54626E-02 Markov E=    -120.232250954475     t=     1880.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30983 E=    -119.932331758814     steps=   77 RMS= 0.79205E-02 Markov E=    -120.232250954475     t=     1880.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30984 E=    -120.370175159042     steps=  105 RMS= 0.52128E-02 Markov E=    -120.232250954475     t=     1880.3
guidesymopt> initial guidesym value for identity orientation=    -20.39984116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87625889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29711008     iterations=     9 aa     0.576103         2.20419        0.659266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49949867     iterations=     8 aa      1.60163       -0.943747         1.58751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47991919     iterations=    12 aa      2.43038         2.63423       -0.161191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65234686     iterations=     9 aa    -0.517987        0.885824       -0.711133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62873382     iterations=     8 aa     0.401600         1.15605        0.603660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54307653     iterations=    15 aa     -2.86960         1.18403       -0.179778    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29711008     iterations=    12 aa     -1.05232        0.151785        -1.57126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34376658     iterations=     7 aa     -1.84850         2.05763       -0.249718    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29711008     iterations=    13 aa    -0.514584       -0.808269        0.535728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29711008     iterations=    11 aa     -1.02948        0.192115E-01    -1.34612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87625889     iterations=     9 aa     -2.30235       -0.357816E-01    0.757616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55018826     iterations=    10 aa    -0.381485        -1.03384        -1.58510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87625889     iterations=    12 aa      1.03680        0.813195E-01     1.39054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67386087     iterations=    10 aa      1.05068        -2.21111       -0.181202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47991919     iterations=    14 aa     -2.73035        0.633788       -0.490958    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29711008     iterations=    10 aa     0.833908        -1.09980         2.69261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47357051     iterations=     8 aa     0.159246        -1.93633       -0.534941    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29711008     iterations=    11 aa    -0.428224       -0.869948        0.737413    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29711008     iterations=    11 aa    -0.771911       -0.548574       -0.177408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33686821     iterations=    10 aa    -0.854898        -1.56856        -2.44022    
guidesymopt> BEST orientation guidesym value     -21.29711008     for aa     0.8339083910        -1.099803494         2.692606371     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3701752     RMS=    0.5212809988E-02
guidesymcheck> mean and sd:         0.3866098266        0.3126912734 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.4067846055        1.4067846055       -3.6667917496
      41        1.7520512676        1.7520512676       -3.4747477515
guidesymcheck> suggest replacing atom       41 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30985 E=     -119.2405326500 steps=  121 RMS= 0.74716E-02                               t=     1880.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30986 E=     -120.2112582899 steps=   93 RMS= 0.67269E-02                               t=     1880.4
guidesymcheck> mean and sd:         0.3817779017        0.2944924331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5951362440        1.6085600506       -3.3110495608
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30987 E=    -120.182989110705     steps=   63 RMS= 0.67743E-02 Markov E=    -120.370175159042     t=     1880.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30988 E=    -120.281972016725     steps=   59 RMS= 0.60383E-02 Markov E=    -120.370175159042     t=     1880.5
guidesymopt> initial guidesym value for identity orientation=    -20.47633400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60005537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67401346     iterations=    13 aa      2.16658       -0.339512        0.569988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60005537     iterations=     9 aa      2.84583         1.61131        0.563855E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67401346     iterations=    10 aa      2.15211       -0.391997        0.542217    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38554168     iterations=    14 aa      2.20677        0.434492       -0.577480    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38554168     iterations=     8 aa     -1.52057         2.23134         1.38585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87696123     iterations=     7 aa      2.12811       -0.898525        0.742479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60221334     iterations=    11 aa      1.19562        -1.36037         1.09067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22585977     iterations=     7 aa     0.187517         1.14002         2.68458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54265350     iterations=    13 aa      1.65171       -0.167244       -0.460348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44604926     iterations=    16 aa      1.03478       -0.191905       -0.670373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60005537     iterations=    10 aa     -2.67021        -1.39582       -0.584555E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42857356     iterations=     8 aa     0.180370       -0.128143         1.68146    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42761639     iterations=     8 aa     -1.91365        -2.26535        0.565341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64184922     iterations=    12 aa      1.33748        0.324849         1.94210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50770967     iterations=     8 aa     0.910871         1.57108        -2.33097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67401346     iterations=     8 aa    -0.643858        0.781888       -0.426641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80540158     iterations=     9 aa      1.01648        0.359882       -0.791879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64184922     iterations=     7 aa     0.761315       -0.840006        0.749420E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85651230     iterations=     8 aa     -1.00017        -1.08523        -2.89534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60005537     iterations=    13 aa     0.437109        -3.02675        0.165224    
guidesymopt> BEST orientation guidesym value     -21.38554168     for aa     -1.520573173         2.231340476         1.385846884     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2819720     RMS=    0.6038303861E-02
guidesymcheck> mean and sd:         0.3876769428        0.3055277859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6744535596        1.6744535596       -2.8484243584
guidesymcheck> mean and sd:         0.3846153261        0.3053858915 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.4115804060        2.0173595780       -3.6625673757
      41        1.5327961807        1.5527013037       -3.4587263755
guidesymcheck> suggest replacing atom       41 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30989 E=     -118.8786786605 steps=   69 RMS= 0.74629E-02                               t=     1880.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      30990 E=     -119.0988215796 steps=   57 RMS= 0.55194E-02                               t=     1880.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30991 E=    -118.807700299682     steps=  148 RMS= 0.77022E-02 Markov E=    -120.281972016725     t=     1880.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30992 E=    -119.563116805336     steps=  149 RMS= 0.70061E-02 Markov E=    -120.281972016725     t=     1880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30993 E=    -119.801278680065     steps=   84 RMS= 0.52880E-02 Markov E=    -120.281972016725     t=     1880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30994 E=    -119.807195462865     steps=   72 RMS= 0.62865E-02 Markov E=    -120.281972016725     t=     1880.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30995 E=    -119.141013729108     steps=   77 RMS= 0.78835E-02 Markov E=    -120.281972016725     t=     1880.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30996 E=    -120.282309744598     steps=   56 RMS= 0.46552E-02 Markov E=    -120.281972016725     t=     1880.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30997 E=    -119.448168384423     steps=  103 RMS= 0.68794E-02 Markov E=    -120.282309744598     t=     1881.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30998 E=    -118.920511996977     steps=  132 RMS= 0.71584E-02 Markov E=    -120.282309744598     t=     1881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      30999 E=    -120.374601036605     steps=   82 RMS= 0.70124E-02 Markov E=    -120.282309744598     t=     1881.1
guidesymopt> initial guidesym value for identity orientation=    -20.43242120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27942546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27942546     iterations=    11 aa     0.216043        -1.12343         1.90527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86456581     iterations=    10 aa     -2.17389         1.29063        -1.39448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79248447     iterations=     9 aa     0.137601        0.965808        -1.15499    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27942546     iterations=    20 aa    -0.219544         2.38244         1.01134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25765387     iterations=    11 aa    -0.460393        0.797761         1.42983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79248447     iterations=    20 aa      2.50677        0.366725E-01     1.10446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79248447     iterations=    10 aa    -0.764839        0.559678        0.846227    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27942546     iterations=    17 aa    -0.614530       -0.741620        0.304685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51306958     iterations=    10 aa     -1.68763         2.33217       -0.881474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60247124     iterations=    10 aa     -2.23587       -0.842917         1.43259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64445321     iterations=     7 aa     -1.01842        -1.54674         1.84490    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27942546     iterations=    15 aa    -0.284992       -0.968511         1.04936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63632278     iterations=     9 aa      1.37149        -1.65388       -0.254216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89254257     iterations=     8 aa     -1.15892         1.89853       -0.364337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86456581     iterations=    14 aa     -1.82356         2.10238        -1.58495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89254257     iterations=    10 aa      1.03332        0.875540E-01     1.43254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55304925     iterations=     7 aa      1.24266       -0.426361        -1.46653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63632278     iterations=     8 aa    -0.335020E-01    -2.33863        -1.02420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28248454     iterations=     8 aa      2.36803        -1.07821       -0.421517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51909258     iterations=    11 aa     -1.25545        -1.18504        -1.21259    
guidesymopt> BEST orientation guidesym value     -21.27942546     for aa    -0.2195442100         2.382441339         1.011340504     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3746010     RMS=    0.7012385733E-02
guidesymcheck> mean and sd:         0.3922074362        0.2921412801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5373590163        1.5373590163       -2.8324971950
guidesymcheck> mean and sd:         0.3963811672        0.3048062322 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.4153536528        2.0095736581       -3.6783742645
      41        1.4187732059        1.4332942652       -3.4309044854
guidesymcheck> suggest replacing atom       41 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31000 E=     -119.0113276949 steps=   71 RMS= 0.73398E-02                               t=     1881.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31001 E=     -120.2124553320 steps=   77 RMS= 0.53198E-02                               t=     1881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31002 E=    -118.525729582649     steps=  110 RMS= 0.74451E-02 Markov E=    -120.374601036605     t=     1881.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31003 E=    -119.277807826743     steps=  104 RMS= 0.77113E-02 Markov E=    -120.374601036605     t=     1881.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31004 E=    -120.370544744862     steps=   60 RMS= 0.65251E-02 Markov E=    -120.374601036605     t=     1881.4
guidesymopt> initial guidesym value for identity orientation=    -20.38163826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29935695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81271764     iterations=    14 aa     -2.17570       -0.278094       -0.753420    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29935695     iterations=    10 aa      2.23106        -1.22097        -1.22297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43309945     iterations=     8 aa     0.407398        0.488648        0.888221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82877778     iterations=     7 aa     0.693996       -0.660771       -0.138084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79134326     iterations=    17 aa      1.89761        -1.25504        0.566124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36193499     iterations=     6 aa     -2.93288        0.870044        0.231514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82877778     iterations=    14 aa     -2.31274       -0.197521        0.839630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46927707     iterations=     8 aa      1.43839        0.965639        -1.47738    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29935695     iterations=    14 aa    -0.172889         2.38755        0.983733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46437651     iterations=    11 aa      1.15389         1.27972        0.986659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79134326     iterations=    11 aa    -0.421353        0.826440        0.105418E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46927707     iterations=    13 aa      1.28334         1.08972        -1.31167    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29935695     iterations=    12 aa     -1.05148        0.628639        -2.26829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50910509     iterations=    13 aa      1.33933        0.748180        0.613317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35073810     iterations=     9 aa     -2.55828        0.995129        0.853620E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23368317     iterations=     8 aa      2.44025       -0.866137       -0.339402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24199517     iterations=     9 aa      1.19261       -0.155278        -2.70093    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29935695     iterations=    12 aa    -0.754395       -0.575110       -0.115881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81271764     iterations=    13 aa      1.17099       -0.131214        -1.57828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59230026     iterations=     6 aa     0.504419         2.22405         2.12496    
guidesymopt> BEST orientation guidesym value     -21.29935695     for aa      2.231056761        -1.220970629        -1.222972779     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3705447     RMS=    0.6525096096E-02
guidesymcheck> mean and sd:         0.3836430773        0.2947797019 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5874280501        1.5874280501       -2.8935482756
guidesymcheck> mean and sd:         0.3844644170        0.3005321710 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.4413742889        2.1202797758       -3.6886492160
      41        1.5025759764        1.5209102318       -3.4418288062
guidesymcheck> suggest replacing atom       41 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31005 E=     -119.2420542026 steps=  123 RMS= 0.74470E-02                               t=     1881.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31006 E=     -120.2118827364 steps=   81 RMS= 0.75293E-02                               t=     1881.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31007 E=    -119.896721563202     steps=  201 RMS= 0.47585E-02 Markov E=    -120.370544744862     t=     1881.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31008 E=    -120.369790263111     steps=   52 RMS= 0.69601E-02 Markov E=    -120.370544744862     t=     1881.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31009 E=    -120.369651681904     steps=   74 RMS= 0.77097E-02 Markov E=    -120.369790263111     t=     1881.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31010 E=    -119.057535954354     steps=  121 RMS= 0.76228E-02 Markov E=    -120.369651681904     t=     1881.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31011 E=    -120.369995703405     steps=   64 RMS= 0.70675E-02 Markov E=    -120.369651681904     t=     1881.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31012 E=    -119.658861229030     steps=  139 RMS= 0.66467E-02 Markov E=    -120.369995703405     t=     1881.9
guidesymopt> initial guidesym value for identity orientation=    -20.11341760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28220078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29074894     iterations=    11 aa     -2.89000        0.987567       -0.274705    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14453598     iterations=    21 aa    -0.383026       -0.890536        0.766745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26451144     iterations=    11 aa      1.15987        -1.45198       -0.884139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45758950     iterations=    11 aa     -2.41545        0.958939       -0.797665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28220078     iterations=    10 aa    -0.138315       -0.229617E-01    0.145190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45758950     iterations=     8 aa     -1.56116         2.48739        -1.11702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20773903     iterations=     8 aa    -0.692675       -0.966605        -2.01769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29704720     iterations=     8 aa    -0.168712         1.32903         1.20790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12817507     iterations=    16 aa      1.74421         2.04281       -0.734940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35305928     iterations=    10 aa      1.11326         1.77834        0.842419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25264076     iterations=    11 aa     -1.97119        0.636168         1.95083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48156757     iterations=    11 aa     0.433131         1.73764         1.86167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47803359     iterations=    12 aa     -1.43115        -1.72732        0.230849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47360657     iterations=     8 aa      1.19374        0.121086        0.111788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41029851     iterations=     7 aa     -2.22239       -0.408763         1.32252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35305928     iterations=    10 aa    -0.680089         1.48338        -2.51115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36048679     iterations=    11 aa     0.433146       -0.490480       -0.835020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21416220     iterations=    11 aa     -1.12302        0.585808         2.76789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33829685     iterations=     8 aa      2.47125        -1.66382       -0.514128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75291460     iterations=     8 aa    -0.727303        0.194291         1.27846    
guidesymopt> BEST orientation guidesym value     -21.14453598     for aa    -0.3830260327       -0.8905357393        0.7667449927     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6588612     RMS=    0.6646684424E-02
guidesymcheck> mean and sd:         0.4421871373        0.4119119429 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.2419914239        2.2419914239       -2.8465240403
guidesymcheck> mean and sd:         0.4201769501        0.3449547706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6108136108        1.6521460454       -3.2639472250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31013 E=    -119.300986835331     steps=  102 RMS= 0.66748E-02 Markov E=    -119.658861229030     t=     1882.0
guidesymopt> initial guidesym value for identity orientation=    -20.00929004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66790563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82885080     iterations=    19 aa     -1.07805        0.176176        -1.59848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54250550     iterations=     5 aa    -0.820911        -1.21999        -2.71660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72880948     iterations=    15 aa     -1.15147       -0.304915         2.03132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66790563     iterations=     8 aa      1.90707        0.346937         1.30882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04830120     iterations=    12 aa     0.734450E-01    -1.62882        -2.58443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08061085     iterations=    12 aa     -1.20643         1.74539         2.14913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72880948     iterations=    11 aa     -1.14389       -0.240303         1.94097    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82885080     iterations=     9 aa      1.80302        -2.13084        -1.46513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13462966     iterations=    11 aa     0.119696        -1.39589       -0.365558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34306976     iterations=    16 aa     0.859777        -1.41208        0.937608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18910691     iterations=     9 aa    -0.571204        0.894567        0.731376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53041099     iterations=    10 aa    -0.763235        0.176652         1.60416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38209093     iterations=    14 aa    -0.283175E-01   -0.840025        -1.18063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46319864     iterations=     6 aa     -2.35325        -1.16124        -2.00322    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82885080     iterations=    13 aa     0.690593        -1.14276         2.50682    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82885080     iterations=     8 aa     -1.27257         2.29457         1.34775    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82885080     iterations=    13 aa    -0.803225       -0.541959       -0.221678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34306976     iterations=     8 aa     -1.70149       -0.748912        -1.65306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18910691     iterations=    10 aa     0.556694E-01    -2.11026       -0.166269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16128480     iterations=     9 aa    -0.122364        0.478515         3.04357    
guidesymopt> BEST orientation guidesym value     -20.82885080     for aa    -0.8032252660       -0.5419588020       -0.2216780843     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3009868     RMS=    0.6674770224E-02
guidesymcheck> mean and sd:         0.4909314208        0.4169664161 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.7525722501        1.7525722501       -3.2772271458
      50        2.1403692976        2.1403692976       -3.3669908442
guidesymcheck> suggest replacing atom       50 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31014 E=     -118.4562374148 steps=   92 RMS= 0.78359E-02                               t=     1882.1
guidesymcheck> suggest replacing atom       41 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31015 E=     -119.0561698325 steps=   81 RMS= 0.57230E-02                               t=     1882.1
guidesymcheck> mean and sd:         0.4774153495        0.3751925684 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6360153553        1.8325770476       -3.0561818747
       2        1.7573218456        1.7928633667       -3.7685324027
guidesymcheck> suggest replacing atom        2 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31016 E=     -119.6920821935 steps=  110 RMS= 0.72278E-02                               t=     1882.2
guidesymcheck> suggest replacing atom       14 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31017 E=     -119.8500768856 steps=  170 RMS= 0.59440E-02                               t=     1882.3
guidesymcheck> new minimum improves the energy from     -119.3009868     to     -119.8500769    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31018 E=    -119.284057153692     steps=   76 RMS= 0.79875E-02 Markov E=    -119.850076885623     t=     1882.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.64574983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88248216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05284428     iterations=     9 aa     -1.83418         1.41051        0.284147    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48038046     iterations=    14 aa     -3.38732        0.564356         1.43309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20887608     iterations=    10 aa     -1.43972        0.262785        -1.70479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18197660     iterations=    20 aa     0.932692        0.391598       -0.717426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05284428     iterations=     6 aa     0.954392       -0.550835E-01     1.63294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24010038     iterations=    12 aa     -1.67707         2.46547        -1.09580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74140145     iterations=     9 aa     0.569469       -0.546605         2.59450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34304005     iterations=    23 aa      1.01782        -2.00162       -0.412287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34304005     iterations=    10 aa      1.75731        -1.34826        0.776762E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95711164     iterations=    19 aa      1.65062        0.600817        -2.03641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79131666     iterations=    16 aa      1.51822        0.178173        0.125038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89496425     iterations=     8 aa     -2.06118       -0.347214        -1.84270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61922831     iterations=    14 aa    -0.330938E-01     1.76276       -0.467608    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.48038046     iterations=    21 aa    -0.765194       -0.599715       -0.151324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13121114     iterations=     6 aa      1.44055         2.35107         1.32329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05284428     iterations=     7 aa     -1.22264         1.94624       -0.799092E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83295798     iterations=    13 aa      1.17344         1.29937        0.702208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32586138     iterations=    14 aa     0.345910         1.08314        -1.78234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18197660     iterations=    26 aa    -0.492162         1.13930         2.13981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83295798     iterations=    19 aa      1.56857        -1.12917        -1.41592    
guidesymopt> BEST orientation guidesym value     -20.48038046     for aa     -3.387317256        0.5643563035         1.433085241     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8500769     RMS=    0.7987509746E-02
guidesymcheck> mean and sd:         0.4780043796        0.3526637629 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.9716266905        1.9716266905       -3.4890877665
guidesymcheck> mean and sd:         0.4936454115        0.3883707259 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.5279956122        4.4996223027       -3.4890877665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31019 E=    -118.740465020943     steps=  155 RMS= 0.64193E-02 Markov E=    -119.850076885623     t=     1882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31020 E=    -119.573983685641     steps=   83 RMS= 0.72530E-02 Markov E=    -119.850076885623     t=     1882.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31021 E=    -119.207067768222     steps=  117 RMS= 0.77036E-02 Markov E=    -119.850076885623     t=     1882.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31022 E=    -119.936720707250     steps=  119 RMS= 0.61911E-02 Markov E=    -119.850076885623     t=     1882.6
guidesymopt> initial guidesym value for identity orientation=    -19.58087983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97587876    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.99692981     iterations=    13 aa     -2.51848        0.569930       -0.794202    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41254331     iterations=     9 aa    -0.725541       -0.659342        0.518467E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00564367     iterations=    16 aa     -1.66867         1.48381        0.104910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87330639     iterations=    15 aa    -0.762950         2.00841        -1.06488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05589802     iterations=    23 aa    -0.674659        -1.19701        -2.21155    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41254331     iterations=    19 aa      1.63886         1.40908        0.853328E-03
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83152736     iterations=    12 aa     -1.97808        0.893750        -1.25655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83855633     iterations=    15 aa     0.877049         1.95552         1.57544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10487512     iterations=    16 aa      1.12050         2.98840         1.20783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13547218     iterations=     7 aa     0.435218         1.15682        -1.71899    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41254331     iterations=    10 aa    -0.152555        -1.05215         1.30998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02743028     iterations=    13 aa     0.825649        -2.21110         1.23832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68096316     iterations=    12 aa     0.217653        0.509808        -2.76064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09509049     iterations=    11 aa     0.504616        0.701549        0.886145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73773178     iterations=    14 aa     0.536798       -0.137869        -2.33718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83855633     iterations=    16 aa     -1.26894       -0.547660        0.733412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83152736     iterations=     9 aa     0.720923         1.00534        0.666025    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.41254331     iterations=    11 aa     -2.87450         1.34760         1.54458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09509049     iterations=     7 aa     0.587305        -1.12398        -2.86267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09509049     iterations=     8 aa     0.554549        0.649927        0.730932    
guidesymopt> BEST orientation guidesym value     -20.41254331     for aa     -2.874497165         1.347601250         1.544582870     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9367207     RMS=    0.6191068461E-02
guidesymcheck> mean and sd:         0.4641610536        0.3463540583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5704648040        1.5704648040       -4.0949539684
guidesymcheck> mean and sd:         0.4348460011        0.2971598628 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31023 E=    -118.976060039434     steps=   70 RMS= 0.63291E-02 Markov E=    -119.936720707250     t=     1882.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31024 E=    -120.163218105724     steps=  148 RMS= 0.55067E-02 Markov E=    -119.936720707250     t=     1882.8
guidesymopt> initial guidesym value for identity orientation=    -19.97748039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39585176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31888310     iterations=     8 aa    -0.670189E-01     3.08699       -0.145799    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56410096     iterations=    18 aa     -1.98273       -0.759798       -0.553179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43349402     iterations=    16 aa     0.170323        -2.20964       -0.662398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00115418     iterations=    10 aa     -2.16917       -0.503115         1.54895    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87867258     iterations=    14 aa     -2.50179         1.79984         1.38907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86963961     iterations=     6 aa     0.907736        0.707024E-02   -0.179803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39585176     iterations=    11 aa    -0.905900       -0.295821         2.59667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05260531     iterations=    10 aa     0.588452         1.42167       -0.472484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12992731     iterations=     7 aa      1.15125         1.29717        0.914775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39585176     iterations=    14 aa     0.877195E-02    0.722502        -1.01114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17457735     iterations=    12 aa    -0.587229         1.21523         1.64168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74314989     iterations=     6 aa     0.176001        -1.59835        -1.35605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15322353     iterations=    22 aa     -2.33375        0.278904        0.659145    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87867258     iterations=    17 aa      2.11661        -1.61868        -1.21071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31888310     iterations=     9 aa     0.992790E-01   -0.402175E-01    0.168699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18750939     iterations=     9 aa     0.661288E-01    -2.03083        -1.14766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15322353     iterations=    13 aa     0.611851       -0.635336       -0.911776E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73906942     iterations=    15 aa      1.30755        -2.71369       -0.678486    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87867258     iterations=    12 aa    -0.941785        0.653155        -2.33079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31888310     iterations=     7 aa     -3.03546        0.206190        0.636647E-01
guidesymopt> BEST orientation guidesym value     -20.87867258     for aa     -2.501790578         1.799841711         1.389067699     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1632181     RMS=    0.5506695606E-02
guidesymcheck> mean and sd:         0.4039911926        0.3195663897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6265743696        1.6265743696       -3.0397431980
guidesymcheck> mean and sd:         0.3827593547        0.2932459548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3343925636        1.6279466816       -2.8730727022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31025 E=    -119.866727949956     steps=   72 RMS= 0.70883E-02 Markov E=    -120.163218105724     t=     1882.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31026 E=    -120.052746450386     steps=   99 RMS= 0.69758E-02 Markov E=    -120.163218105724     t=     1882.9
guidesymopt> initial guidesym value for identity orientation=    -19.61908768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44537352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02663614     iterations=    16 aa    -0.253227         1.15890        -1.67284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00801330     iterations=    12 aa      1.57818        0.748779        -1.91862    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68818184     iterations=     8 aa     -1.13871         2.38696         1.25024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85814037     iterations=     5 aa    -0.872883        -1.94963         1.59598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42196450     iterations=    13 aa      2.32020       -0.102174        0.895269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91673819     iterations=    10 aa    -0.730214         1.74776         1.12207    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68818184     iterations=     9 aa      2.32426       -0.914754        -1.06803    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68818184     iterations=    13 aa      1.85281         1.25205       -0.108490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42196450     iterations=    17 aa     -1.15542       -0.653920         2.46054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44537352     iterations=    15 aa     -1.02982       -0.902534        -2.89412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98785506     iterations=    16 aa    -0.501871       -0.407102       -0.634027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91673819     iterations=    15 aa     0.592892         1.64545        0.664776E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44537352     iterations=    13 aa     -2.41828       -0.643335E-01    0.855287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84072592     iterations=     8 aa     0.186354       -0.774871E-01   -0.614649E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94626929     iterations=    25 aa     -1.08467         1.35008       -0.938635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80142307     iterations=    11 aa    -0.797223         2.21165        -1.65971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61303166     iterations=    11 aa      2.81966        0.510442        0.304901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44537352     iterations=     8 aa      1.21541         2.31165        -1.16683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19217815     iterations=     9 aa     0.781856        0.240479         1.68024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94626929     iterations=     7 aa     0.974033         1.64596         1.98739    
guidesymopt> BEST orientation guidesym value     -20.68818184     for aa      2.324262323       -0.9147536750        -1.068030392     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0527465     RMS=    0.6975825905E-02
guidesymcheck> mean and sd:         0.4408476421        0.4240451001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.4353805793        2.4353805793       -3.0623639579
guidesymcheck> mean and sd:         0.4205321229        0.4045210506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.4916193026        3.0253957698       -3.0242852647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31027 E=    -119.333360528820     steps=  148 RMS= 0.51928E-02 Markov E=    -120.052746450386     t=     1883.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31028 E=    -118.905500827632     steps=  143 RMS= 0.64504E-02 Markov E=    -120.052746450386     t=     1883.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31029 E=    -119.550171599432     steps=   97 RMS= 0.63627E-02 Markov E=    -120.052746450386     t=     1883.2
guidesymopt> initial guidesym value for identity orientation=    -19.85058632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53419290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81411938     iterations=    14 aa     -1.71827       -0.126683       -0.418827E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93360748     iterations=    10 aa    -0.470476E-01   -0.536311E-01    0.311862E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71653934     iterations=     9 aa     -2.01518       -0.327267        0.284543    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53419290     iterations=    12 aa     0.141949        -2.26924       -0.757341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84050814     iterations=    11 aa    -0.289478         1.84808        0.755814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10697662     iterations=    15 aa    -0.597433        0.859903         2.80093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59312691     iterations=     8 aa    -0.295241        -2.73017       -0.123557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10697662     iterations=    21 aa     0.709647        0.190000       -0.815394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64243456     iterations=     7 aa     0.499795         2.53774         1.47966    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53419290     iterations=     8 aa    -0.206458        -2.31858       -0.911003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10697662     iterations=     7 aa     -2.40490         1.25459       -0.930135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82536982     iterations=    10 aa     0.197441         3.02121       -0.234736    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53419290     iterations=    10 aa      2.34832        0.844447         1.21903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71653934     iterations=     8 aa     0.910627        0.823235         1.41791    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53419290     iterations=     9 aa     0.681774        -2.10125       -0.486473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10293232     iterations=    14 aa    -0.149654E-01   -0.768785        -1.42915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40847919     iterations=     8 aa      1.67611         1.16771       -0.172994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82025361     iterations=    21 aa     -1.57930        -1.50724        -1.25902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81411938     iterations=    12 aa     0.676381         1.52218         1.68368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40847919     iterations=    12 aa      1.59076        -2.32058        -1.71283    
guidesymopt> BEST orientation guidesym value     -20.53419290     for aa     0.1419493549        -2.269235406       -0.7573414752     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5501716     RMS=    0.6362687697E-02
guidesymcheck> mean and sd:         0.4327191083        0.2913698962 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4486822060        0.2956782832 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31030 E=    -118.665500681149     steps=  120 RMS= 0.69535E-02 Markov E=    -119.550171599432     t=     1883.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31031 E=    -119.554492133506     steps=  120 RMS= 0.74455E-02 Markov E=    -119.550171599432     t=     1883.3
guidesymopt> initial guidesym value for identity orientation=    -20.03310419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41328165    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25865620     iterations=     9 aa    -0.285291       -0.783966        -1.16706    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43836449     iterations=    10 aa    -0.925455       -0.414991       -0.779341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25179410     iterations=     7 aa    -0.895481        -1.03337       -0.664347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25865620     iterations=    14 aa    -0.193268       -0.794426       -0.959259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01136688     iterations=    14 aa     0.341806         1.47432       -0.950379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27404146     iterations=    14 aa     0.212795         1.48617       -0.236859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10478416     iterations=    11 aa     0.709678       -0.738600        -2.35842    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43836449     iterations=    19 aa      1.81824        -2.28944        -1.54639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93322196     iterations=    11 aa      3.19405        0.244411        0.672171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03102937     iterations=    15 aa    -0.593962E-01    0.444805         1.97688    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.43836449     iterations=    11 aa    -0.305842       -0.965840        0.763913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20048227     iterations=    11 aa     -1.41147        0.419706        0.662617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41328165     iterations=    14 aa     -2.34119        -1.00356         1.29659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17223137     iterations=     8 aa    -0.856328        -3.11143        0.380505    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66448597     iterations=    10 aa      1.95058       -0.977036        0.355276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02972389     iterations=     9 aa    -0.772959        -1.68047         1.25222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01136688     iterations=    12 aa      1.08030         1.29980        -1.66889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25988111     iterations=    26 aa      1.56798       -0.679865E-01    0.191465E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82628073     iterations=    11 aa     -1.95594        0.656912       -0.763789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20191031     iterations=    12 aa    -0.300343         2.47868       -0.936651    
guidesymopt> BEST orientation guidesym value     -20.66448597     for aa      1.950583895       -0.9770359319        0.3552758660     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5544921     RMS=    0.7445504664E-02
guidesymcheck> mean and sd:         0.4448695279        0.3059843539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3925807934        1.3925807934       -3.2059958858
guidesymcheck> mean and sd:         0.4608799174        0.3314231715 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31032 E=    -119.749918782664     steps=   88 RMS= 0.74857E-02 Markov E=    -119.554492133506     t=     1883.4
guidesymopt> initial guidesym value for identity orientation=    -20.01878734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43019486    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80925734     iterations=     8 aa      1.56519       -0.463743        0.587141    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26087678     iterations=    24 aa      2.15550        -1.85105         1.54332    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75551734     iterations=    20 aa    -0.219519        0.995838        -1.01756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03987729     iterations=    15 aa      1.49500        0.510662E-01   -0.449943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99853611     iterations=     7 aa    -0.753511        -1.54738        -1.03555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16003232     iterations=     8 aa     -2.69908        0.365688       -0.703860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21896667     iterations=     7 aa      1.24770        0.980920        -1.34393    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75551734     iterations=    10 aa      2.32581        0.906477         1.21384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25820385     iterations=    12 aa     0.858596        0.113011         1.71424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21896667     iterations=    13 aa      1.96154       -0.772624         1.75819    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75551734     iterations=    12 aa     -1.37466        -2.20305        -1.33145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43019486     iterations=    24 aa     0.968396       -0.358022        0.809067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05732076     iterations=     8 aa    -0.263837E-01    0.396427        -1.10586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43019486     iterations=    25 aa     0.408372       -0.936884       -0.662331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43019486     iterations=    13 aa    -0.883349         1.98081       -0.411439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11225320     iterations=    12 aa     -1.48893         1.91526        -1.53153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25820385     iterations=     7 aa     0.871447        0.211703         1.91418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02939188     iterations=    15 aa     0.172436        -2.78368        -1.42948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16003232     iterations=    17 aa     -2.69507        0.210862       -0.671300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11225320     iterations=     7 aa     0.144466E-01     1.42043         1.99035    
guidesymopt> BEST orientation guidesym value     -20.75551734     for aa      2.325809790        0.9064772512         1.213838780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7499188     RMS=    0.7485693051E-02
guidesymcheck> mean and sd:         0.4501989415        0.3271643157 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4449098775        0.3346697850 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31033 E=    -119.690637459733     steps=   83 RMS= 0.78560E-02 Markov E=    -119.749918782664     t=     1883.5
guidesymopt> initial guidesym value for identity orientation=    -20.02780904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45775753    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45775753     iterations=    15 aa     -2.09784        0.715241        0.534030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49512563     iterations=    14 aa     0.670042        -1.11597         2.59844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29161197     iterations=    14 aa     -1.86044        -1.08709       -0.431102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09493921     iterations=    15 aa     0.358864        -2.16406         1.93973    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49512563     iterations=    13 aa    -0.942714        0.884638        -2.57585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92637720     iterations=     6 aa     -1.86300        -2.15722       -0.198224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35894733     iterations=    12 aa      1.52834         1.33749       -0.547250E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33338134     iterations=     8 aa    -0.205501       -0.235103        -2.48103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30490338     iterations=     8 aa     0.142252        -2.03239        -2.15733    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49512563     iterations=     8 aa     0.400066         2.30534        0.772112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35894733     iterations=    10 aa     -1.26551        0.545582        -2.04354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16370751     iterations=    13 aa    -0.199908       -0.568175         1.48153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18794831     iterations=    10 aa    -0.684684       -0.738931         2.48438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25688810     iterations=    10 aa    -0.898124         1.28277         1.12231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07686901     iterations=     9 aa    -0.967657       -0.850866       -0.789844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09493921     iterations=    11 aa     -1.01028        -1.45872        0.949763    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68262747     iterations=    14 aa      1.73249         2.31038         1.51387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93055959     iterations=    25 aa     -2.08123        0.103550       -0.957663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90937598     iterations=     9 aa     -1.29129        0.609757        0.834902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16370751     iterations=    13 aa    -0.491644        0.547970        -2.53626    
guidesymopt> BEST orientation guidesym value     -20.68262747     for aa      1.732493633         2.310378800         1.513873565     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6906375     RMS=    0.7855972648E-02
guidesymcheck> mean and sd:         0.4094317086        0.2482960169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.1957035904        1.1957035904       -3.3916093132
guidesymcheck> mean and sd:         0.4450538386        0.3302425072 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5635028616        1.9221773184       -3.7243969666
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31034 E=    -119.889277831547     steps=   86 RMS= 0.65564E-02 Markov E=    -119.690637459733     t=     1883.6
guidesymopt> initial guidesym value for identity orientation=    -19.86275468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51307879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00281088     iterations=    10 aa    -0.538878         1.52755        0.893594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66924493     iterations=    11 aa     0.238207         1.97487       -0.541841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10003409     iterations=    11 aa     0.220039       -0.109261        0.970682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12538559     iterations=    16 aa    -0.244862E-01    0.159952        -2.06396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66594606     iterations=    12 aa     -1.14403        0.373091         2.27810    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51307879     iterations=    15 aa      1.06251         1.22519         3.08724    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51307879     iterations=    10 aa     0.923236         2.26657        -1.09315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18933688     iterations=    10 aa     -1.81334        -1.18818       -0.348944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19711165     iterations=    11 aa    -0.985780        -2.08271        0.358322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26767745     iterations=    16 aa    -0.387535        -2.26649        -2.46440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84982434     iterations=     8 aa      1.67678         1.26677        0.476471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10073141     iterations=    12 aa     0.987603        0.615942        0.236945    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51307879     iterations=    12 aa    -0.543962        -1.04249        -2.07560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93571354     iterations=    13 aa     0.511321         1.40735       -0.544761    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51307879     iterations=    14 aa     0.318611       -0.913797       -0.601709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10003409     iterations=     7 aa     0.215967       -0.114808        0.915519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12538559     iterations=    14 aa    -0.887814E-01   -0.181861         2.99696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19711165     iterations=     6 aa      1.10597        -2.37484         1.13432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10003409     iterations=    17 aa     0.924684E-01   -0.219358       -0.444494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26767745     iterations=     8 aa      1.01709        -1.32698        -1.42478    
guidesymopt> BEST orientation guidesym value     -20.51307879     for aa     0.8902151471       -0.4214339783        0.8603327186     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8892778     RMS=    0.6556410998E-02
guidesymcheck> mean and sd:         0.4716499708        0.2941556657 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4819329114        0.3282132394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6315890083        2.4601403385       -2.6095537269
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31035 E=    -120.095604608008     steps=   85 RMS= 0.62423E-02 Markov E=    -119.889277831547     t=     1883.7
guidesymopt> initial guidesym value for identity orientation=    -20.10629327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65479625    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71351930     iterations=     9 aa      2.23814        0.464918       -0.486587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39642366     iterations=    12 aa     0.714065E-01    0.152973        -2.81947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43540354     iterations=    13 aa     -3.18438       -0.686899       -0.677915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15842489     iterations=    12 aa      1.92819        0.156992        -1.94195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47932205     iterations=    14 aa    -0.635546        -2.05357        0.463864    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87081376     iterations=    12 aa     -1.09051       -0.370355         2.04838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15842489     iterations=    10 aa     -2.48447       -0.186866         2.50536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39642366     iterations=     9 aa    -0.119135       -0.111489         2.69145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09215901     iterations=     8 aa     0.136464       -0.332638E-01    0.296853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90013056     iterations=     7 aa     -1.48763        0.541357        0.464052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71351930     iterations=    10 aa    -0.106422       -0.994741         1.48815    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87081376     iterations=    10 aa      2.37138        0.177698        0.922411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71351930     iterations=    16 aa      2.12007        -1.55843        -1.22561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21296888     iterations=     7 aa     -2.71110         1.22122       -0.601823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15842489     iterations=    10 aa      1.09262         1.16182       -0.880307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87621654     iterations=     6 aa    -0.811081         1.52095       -0.104379    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87081376     iterations=    16 aa    -0.362474        0.889887       -0.716383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47932205     iterations=     8 aa     0.387231        0.968334        0.567863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83624521     iterations=     7 aa      2.14820        -1.83366       -0.536375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20179669     iterations=    16 aa     -1.23851         1.37244        -1.26131    
guidesymopt> BEST orientation guidesym value     -20.87081376     for aa      2.371384228        0.1776982091        0.9224109783     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0956046     RMS=    0.6242260197E-02
guidesymcheck> mean and sd:         0.4146410911        0.2919391487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384278590        0.3216498176 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4624928885        1.5241109847       -3.8526981048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31036 E=    -120.059120587633     steps=   97 RMS= 0.75270E-02 Markov E=    -120.095604608008     t=     1883.8
guidesymopt> initial guidesym value for identity orientation=    -19.91763737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52058483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96849620     iterations=    11 aa      1.20917         1.13991       -0.968629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42812218     iterations=     8 aa    -0.559097       -0.756530        0.425402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99248674     iterations=    11 aa     -1.54795        0.729751       -0.507654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99248674     iterations=     9 aa    -0.129581         2.19503        -1.93480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84653913     iterations=     7 aa     -2.50954       -0.403685        0.434257    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72122179     iterations=     8 aa     -1.03724        0.101576         1.23647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90630202     iterations=     8 aa    -0.441179E-01    0.762144        0.800860    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32966323     iterations=    11 aa     -1.00220       -0.424156       -0.790731    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72122179     iterations=    17 aa    -0.673619        0.697958       -0.556796E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93283388     iterations=     7 aa     0.140508E-01   -0.734180E-01     2.07972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71437524     iterations=     9 aa      1.15350        -1.30832        0.131372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94521098     iterations=     8 aa    -0.205413        -1.76320       -0.277890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97061404     iterations=    16 aa     -2.86583        0.938891        0.851997E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72122179     iterations=    11 aa      1.92716        -1.03875        0.317152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96655141     iterations=     9 aa    -0.696162        -1.88411         1.60911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32966323     iterations=    19 aa      1.73350         1.18223       -0.290714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72664679     iterations=     7 aa     0.833969        0.310784        -2.22696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96849620     iterations=    17 aa    -0.139329        -1.56255        0.158257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52058483     iterations=    14 aa     -1.43223         1.57746        0.466863E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71437524     iterations=     9 aa      2.00478        0.271374         1.49546    
guidesymopt> BEST orientation guidesym value     -20.72122179     for aa    -0.6736186775        0.6979579831       -0.5567955142E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0591206     RMS=    0.7526985618E-02
guidesymcheck> mean and sd:         0.4223092597        0.2980751392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3196494809        1.3196494809       -3.5126207264
guidesymcheck> mean and sd:         0.4222834863        0.3143226494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6598030831        2.2509221942       -2.7143857736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31037 E=    -120.221715413401     steps=   93 RMS= 0.77529E-02 Markov E=    -120.059120587633     t=     1883.9
guidesymopt> initial guidesym value for identity orientation=    -20.01712594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14004749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50286631     iterations=    15 aa     0.316023       -0.875341       -0.689104    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50286631     iterations=    11 aa     0.770748       -0.504951        0.507995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97216576     iterations=    13 aa     -1.15493        -1.76231        0.712630    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14798510     iterations=     8 aa     -1.29987         1.04031       -0.972243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10227076     iterations=    14 aa      1.29767         1.28280        0.524291    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66704857     iterations=     8 aa      1.59756        -2.05057         1.34996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16587326     iterations=     9 aa      2.15619       -0.311277E-01    -2.04816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04815669     iterations=    10 aa     -1.40192         1.18340         1.05455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89554959     iterations=    14 aa     0.940249         1.62062       -0.163641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56596920     iterations=    15 aa    -0.140839       -0.900745         1.13531    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79172764     iterations=    16 aa      2.19748       -0.417093        0.638082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50286631     iterations=    16 aa     -2.36274        0.173718        0.815752    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79172764     iterations=    11 aa      1.99905       -0.891285        0.381760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56596920     iterations=    10 aa     0.457991         2.30804        0.578838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50286631     iterations=    14 aa    -0.582231        -1.01608        -2.26035    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79172764     iterations=    15 aa     0.783625        -2.06709       -0.517171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14004749     iterations=    14 aa     -3.07007       -0.708793       -0.127386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23924191     iterations=     9 aa    -0.953775        0.501562         2.68964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56596920     iterations=    15 aa    -0.356396         2.44092        0.890798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79172764     iterations=    10 aa     0.132807        -2.29312       -0.841848    
guidesymopt> BEST orientation guidesym value     -20.79172764     for aa     0.7836245849        -2.067091779       -0.5171706636     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2217154     RMS=    0.7752944401E-02
guidesymcheck> mean and sd:         0.4061928080        0.2779592405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.4061114629        1.4061114629       -3.4997623128
guidesymcheck> mean and sd:         0.4222789839        0.3023810824 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.3752729992        1.7574443322       -3.1069939723
      30        1.4282174643        1.7733773879       -3.7058061919
guidesymcheck> suggest replacing atom       30 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31038 E=     -119.6757980650 steps=  100 RMS= 0.78579E-02                               t=     1884.0
guidesymcheck> suggest replacing atom       27 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31039 E=     -119.9548551356 steps=   80 RMS= 0.79500E-02                               t=     1884.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31040 E=    -119.078172287061     steps=   79 RMS= 0.57605E-02 Markov E=    -120.221715413401     t=     1884.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31041 E=    -119.380228704138     steps=  109 RMS= 0.76097E-02 Markov E=    -120.221715413401     t=     1884.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31042 E=    -120.343202188317     steps=  141 RMS= 0.56133E-02 Markov E=    -120.221715413401     t=     1884.2
guidesymopt> initial guidesym value for identity orientation=    -19.82450635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17222857    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25461794     iterations=    10 aa     0.769194        0.164360         1.31424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00158985     iterations=     7 aa     -1.76912        0.793143         2.24532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74833223     iterations=    19 aa     0.577048         2.53309        0.292515E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57637292     iterations=    23 aa      2.28941        0.864719E-03    0.892990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97076072     iterations=     7 aa    -0.364084        -3.02100       -0.254211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25461794     iterations=    21 aa     -1.02853         2.28578       -0.591838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51544705     iterations=    10 aa     0.815079E-01    0.975425         1.31257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90826148     iterations=     9 aa      1.74317       -0.838271        -1.12943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81419290     iterations=    11 aa    -0.243766         2.63958        -1.93989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31022296     iterations=    23 aa    -0.957963       -0.315380       -0.812616    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57637292     iterations=    12 aa     -1.05558        -1.12222         2.81885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48774685     iterations=     8 aa      1.17726         2.14087        -1.35027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00158985     iterations=    17 aa      1.10275        0.983536       -0.880452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02635028     iterations=     7 aa    -0.172121       -0.140497       -0.551967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28567780     iterations=     8 aa      1.05636         2.49910       -0.790718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11370941     iterations=     8 aa      1.45251        0.140782        0.566170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28262480     iterations=    10 aa      2.09703        0.825563       -0.631859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92061220     iterations=    10 aa      1.72053        0.885191        -1.52547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97231695     iterations=    21 aa     0.754483E-01   -0.833939E-01    -1.21265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51544705     iterations=    11 aa     0.806628        0.432575       -0.533478    
guidesymopt> BEST orientation guidesym value     -20.57637292     for aa      2.289406774        0.8647191382E-03    0.8929896876     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3432022     RMS=    0.5613295056E-02
guidesymcheck> mean and sd:         0.4426984388        0.2816824667 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4539672095        0.3095088912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5706464033        2.4278616393       -2.7267373668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31043 E=    -119.094266011919     steps=   93 RMS= 0.64301E-02 Markov E=    -120.343202188317     t=     1884.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31044 E=    -120.104546672123     steps=   67 RMS= 0.60158E-02 Markov E=    -120.343202188317     t=     1884.3
guidesymopt> initial guidesym value for identity orientation=    -19.68459586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94299275    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08631150     iterations=    13 aa      1.08674       -0.678821E-01   -0.763060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03214884     iterations=     9 aa    -0.226651        -2.56372       -0.594281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82716035     iterations=    12 aa     -1.63030       -0.606494         1.90309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46274697     iterations=    10 aa    -0.964651        0.313471        0.881701    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46274697     iterations=    10 aa      2.24650       -0.292094        0.744861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38135848     iterations=    10 aa      1.91679        0.885714       -0.323718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77974806     iterations=    10 aa     -2.28514       -0.511854        -1.91390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94299275     iterations=     9 aa      1.11564         2.99207       -0.257202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11465778     iterations=    19 aa     -2.43377         1.15745        -1.46588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82716035     iterations=    10 aa    -0.883393         1.09984       -0.879193E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.46274697     iterations=    11 aa     0.566776         1.12223        -2.23659    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63492941     iterations=    12 aa     -1.69976         1.31473        0.182229    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63492941     iterations=     7 aa    -0.305926        -1.13762        -1.84014    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63492941     iterations=     9 aa      1.16679        0.479480         2.16039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46274697     iterations=     7 aa     -1.04920        -1.05057         2.78949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94440530     iterations=    15 aa    -0.280223         1.62575        0.342802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94943038     iterations=    10 aa     0.483554       -0.643222         2.37669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03214884     iterations=     9 aa    -0.533263        0.421935        0.514478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74054454     iterations=     8 aa     0.883974        -1.62855         1.22258    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46274697     iterations=    10 aa    -0.971428        0.299777        0.908806    
guidesymopt> BEST orientation guidesym value     -20.63492941     for aa     -1.699764946         1.314732168        0.1822289489     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1045467     RMS=    0.6015787092E-02
guidesymcheck> mean and sd:         0.4700499386        0.3395050169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7018662858        1.7018662858       -2.8307852742
guidesymcheck> mean and sd:         0.4479477106        0.2889954535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3187209380        1.4908899585       -3.6949026890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31045 E=    -119.366706693991     steps=  115 RMS= 0.73787E-02 Markov E=    -120.104546672123     t=     1884.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31046 E=    -119.449093537210     steps=  102 RMS= 0.55779E-02 Markov E=    -120.104546672123     t=     1884.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31047 E=    -119.529379405808     steps=  102 RMS= 0.42607E-02 Markov E=    -120.104546672123     t=     1884.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31048 E=    -120.104232960941     steps=   88 RMS= 0.63549E-02 Markov E=    -120.104546672123     t=     1884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31049 E=    -119.580868752796     steps=   63 RMS= 0.62811E-02 Markov E=    -120.104232960941     t=     1884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31050 E=    -117.970005048542     steps=   88 RMS= 0.66684E-02 Markov E=    -120.104232960941     t=     1884.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31051 E=    -119.880981050157     steps=  215 RMS= 0.63722E-02 Markov E=    -120.104232960941     t=     1884.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31052 E=    -119.878483594515     steps=   84 RMS= 0.75738E-02 Markov E=    -120.104232960941     t=     1884.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31053 E=    -119.544058196818     steps=  100 RMS= 0.75510E-02 Markov E=    -120.104232960941     t=     1884.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31054 E=    -119.768615560484     steps=  118 RMS= 0.69348E-02 Markov E=    -120.104232960941     t=     1885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31055 E=    -119.776283918327     steps=   95 RMS= 0.76329E-02 Markov E=    -120.104232960941     t=     1885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31056 E=    -119.197948815966     steps=   90 RMS= 0.66693E-02 Markov E=    -120.104232960941     t=     1885.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31057 E=    -118.818744336229     steps=  167 RMS= 0.79499E-02 Markov E=    -120.104232960941     t=     1885.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31058 E=    -119.222316591435     steps=  141 RMS= 0.71632E-02 Markov E=    -120.104232960941     t=     1885.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31059 E=    -118.551697210307     steps=  103 RMS= 0.74369E-02 Markov E=    -120.104232960941     t=     1885.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31060 E=    -119.039716812173     steps=   74 RMS= 0.73933E-02 Markov E=    -120.104232960941     t=     1885.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31061 E=    -118.331138460333     steps=   62 RMS= 0.79095E-02 Markov E=    -120.104232960941     t=     1885.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31062 E=    -118.839417616839     steps=  104 RMS= 0.79072E-02 Markov E=    -120.104232960941     t=     1885.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31063 E=    -120.105025648285     steps=   68 RMS= 0.56478E-02 Markov E=    -120.104232960941     t=     1885.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31064 E=    -119.248453840047     steps=   62 RMS= 0.77735E-02 Markov E=    -120.105025648285     t=     1885.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31065 E=    -120.104751826771     steps=   60 RMS= 0.51864E-02 Markov E=    -120.105025648285     t=     1885.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31066 E=    -119.435991380821     steps=   76 RMS= 0.54723E-02 Markov E=    -120.104751826771     t=     1885.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31067 E=    -120.028162075419     steps=   53 RMS= 0.78171E-02 Markov E=    -120.104751826771     t=     1885.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31068 E=    -119.101305527289     steps=   82 RMS= 0.75998E-02 Markov E=    -120.104751826771     t=     1885.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31069 E=    -119.986514684478     steps=  111 RMS= 0.73469E-02 Markov E=    -120.104751826771     t=     1885.7
guidesymopt> initial guidesym value for identity orientation=    -19.75747424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62658631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06426854     iterations=     7 aa     -1.59851         1.13431         1.62723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00900303     iterations=    23 aa      1.35444       -0.267248         1.72921    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06426854     iterations=    18 aa    -0.592345E-01    -1.49053        0.210929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74282861     iterations=    17 aa     0.935211         2.10304         1.59055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76790453     iterations=     9 aa    -0.328934E-01    0.390196       -0.797156    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62658631     iterations=     7 aa    -0.579381        0.767592       -0.354430E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74282861     iterations=     6 aa      1.48586         1.46311         1.18000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56415643     iterations=    11 aa     -1.05477        0.435922        -2.08493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50038852     iterations=    18 aa      1.24069         2.20697        -1.23851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24129350     iterations=    15 aa     0.455486        -2.36534         1.09563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56415643     iterations=    17 aa      1.66669         1.46392       -0.312361E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14854193     iterations=     8 aa     0.154482         2.71402       -0.560325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92094383     iterations=     8 aa      3.13295        0.207665E-01   -0.135296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56415643     iterations=    21 aa     -1.05156        0.509312        -2.18855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50038852     iterations=    11 aa      1.13482        0.248279         1.96649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56415643     iterations=    12 aa    -0.919073       -0.263719       -0.869528    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.62658631     iterations=    15 aa     0.485543E-02     1.02869        -1.19836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78192676     iterations=     8 aa     -1.06156        0.418690         2.71819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24129350     iterations=    20 aa    -0.857670        -2.03126        0.492829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24129350     iterations=    12 aa     -1.10505         1.06470         2.87305    
guidesymopt> BEST orientation guidesym value     -20.62658631     for aa    -0.5793807893        0.7675918063       -0.3544299857E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9865147     RMS=    0.7346873469E-02
guidesymcheck> mean and sd:         0.4497161355        0.3060885403 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4587564832        0.3309801741 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31070 E=    -120.083792054541     steps=   63 RMS= 0.75043E-02 Markov E=    -119.986514684478     t=     1885.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.91018978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81556692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49157014     iterations=     9 aa    -0.959516        -1.02043        -2.68496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97503706     iterations=    10 aa      1.87942        0.298221        0.382333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49157014     iterations=    14 aa      1.11476        0.670974         2.44401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04245147     iterations=    12 aa     0.158412        -2.19280        -2.19003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41719688     iterations=    13 aa     0.525059         1.06723        -1.99630    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81556692     iterations=    13 aa      1.06513         1.96423        0.392530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81346927     iterations=     8 aa    -0.687483        -1.53783        0.539295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96872914     iterations=    10 aa    -0.780123         2.44649         1.72493    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81556692     iterations=     8 aa     -1.02353        0.366080E-01    -1.38864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99774425     iterations=    10 aa      1.73775       -0.257946        -2.55505    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97503706     iterations=    11 aa     0.643936         2.32287         1.73243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49157014     iterations=    12 aa     -1.17216         1.84930       -0.212351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26025475     iterations=    14 aa     -1.87687       -0.461563       -0.404909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41719688     iterations=     9 aa    -0.442803E-01    -2.26543       -0.744665    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81556692     iterations=    19 aa      1.61774        -2.42319        -1.45937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28657327     iterations=    15 aa      1.18479         2.58968       -0.742899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88518814     iterations=    13 aa     -1.92296        -1.84861        0.473335E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74339551     iterations=     8 aa      1.21624         1.23338        0.106710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41719688     iterations=    13 aa    -0.146500         1.00653       -0.919824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96872914     iterations=     9 aa     -1.21559        0.148235       -0.830041    
guidesymopt> BEST orientation guidesym value     -20.81556692     for aa      1.617736830        -2.423186422        -1.459365670     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0837921     RMS=    0.7504294562E-02
guidesymcheck> mean and sd:         0.4614864970        0.3255526750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5939411359        1.5939411359       -3.6581188098
guidesymcheck> mean and sd:         0.4674961367        0.3361088486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5040845830        2.2475628413       -3.9664803560
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31071 E=    -119.187265647306     steps=   79 RMS= 0.71597E-02 Markov E=    -120.083792054541     t=     1885.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31072 E=    -120.453204442450     steps=   57 RMS= 0.57379E-02 Markov E=    -120.083792054541     t=     1885.9
guidesymopt> initial guidesym value for identity orientation=    -19.88652629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75441105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56169191     iterations=    13 aa     -1.16459        -1.04071        -2.93212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28275795     iterations=    20 aa      1.01423        -1.91581       -0.247075    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75441105     iterations=    14 aa     0.357796E-01    -1.07946         1.58932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14540836     iterations=    14 aa     -1.80041         1.69497       -0.304605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96212224     iterations=     8 aa    -0.487300       -0.165498        0.296513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02130788     iterations=     9 aa      1.55573       -0.983331         1.92123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26481242     iterations=    11 aa    -0.667064        -2.09274        0.438043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28275795     iterations=     9 aa     0.926356         1.02537        -2.55399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28275795     iterations=    12 aa     0.947320         1.01945        -2.57675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02272425     iterations=    13 aa     -1.08306         1.46161        -1.48453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56169191     iterations=     5 aa     -2.05742        0.777654        0.430052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81695472     iterations=    12 aa     -1.86600        0.187127         1.97176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96212224     iterations=     8 aa      1.52999        -2.42414       -0.695757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97903207     iterations=    11 aa      1.25053       -0.914803       -0.793341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28275795     iterations=    14 aa     -1.09414        -1.13431         2.92419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82295032     iterations=     8 aa     -1.99698         2.11218       -0.495363    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75441105     iterations=     6 aa     0.370289        -1.12841         2.09134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24530202     iterations=     8 aa     -2.08279         1.47321        -1.16013    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75441105     iterations=    24 aa      1.83488         1.19486       -0.178301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76102290     iterations=     7 aa     0.312384        -1.55617        -2.58622    
guidesymopt> BEST orientation guidesym value     -20.75441105     for aa     0.3702888260        -1.128406780         2.091339634     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4532044     RMS=    0.5737925277E-02
guidesymcheck> mean and sd:         0.5167633925        0.4387910348 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        2.0597651356        2.0597651356       -3.8692719413
       3        2.2637930701        2.2637930701       -3.7309717792
guidesymcheck> suggest replacing atom        3 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31073 E=     -119.3726866077 steps=   61 RMS= 0.77898E-02                               t=     1886.0
guidesymcheck> suggest replacing atom       41 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31074 E=     -119.3104040293 steps=   61 RMS= 0.58298E-02                               t=     1886.0
guidesymcheck> mean and sd:         0.4719751245        0.3300162846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6154792892        1.6632909467       -3.3155742481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31075 E=    -119.119337585629     steps=  113 RMS= 0.69273E-02 Markov E=    -120.453204442450     t=     1886.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31076 E=    -119.566151323611     steps=  100 RMS= 0.62516E-02 Markov E=    -120.453204442450     t=     1886.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31077 E=    -119.776101864970     steps=  127 RMS= 0.67776E-02 Markov E=    -120.453204442450     t=     1886.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31078 E=    -118.965729315673     steps=  107 RMS= 0.62700E-02 Markov E=    -120.453204442450     t=     1886.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31079 E=    -120.533155098466     steps=   77 RMS= 0.60416E-02 Markov E=    -120.453204442450     t=     1886.3
guidesymopt> initial guidesym value for identity orientation=    -19.89774784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63130535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51089555     iterations=    13 aa    -0.887759        0.454068        0.862263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50459624     iterations=    13 aa      2.26615       -0.956089E-01    0.866395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95496225     iterations=    10 aa     0.243155E-01     1.14739       -0.563546    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63130535     iterations=    20 aa      2.26481        0.281170       -0.715323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16849126     iterations=    11 aa      2.22903       -0.260163         2.01474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88443097     iterations=    14 aa     -1.28157         1.18532       -0.805840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24898201     iterations=    12 aa     0.818675        0.556823        -2.89552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29107878     iterations=     9 aa     0.502968        0.674922       -0.236738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00150301     iterations=    11 aa     0.250496       -0.140873         1.96508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29107878     iterations=    13 aa    -0.578605        0.850788         2.06660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50459624     iterations=    14 aa    -0.287110         1.00728       -0.887982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38423604     iterations=    11 aa     -1.41754       -0.314898         1.72992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07195600     iterations=    10 aa     0.666672E-01   -0.489452        -1.07348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01816828     iterations=    19 aa     0.815777E-01    -1.27698        -1.10854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81275251     iterations=     8 aa      1.45931        -2.38096       -0.741340    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63130535     iterations=    10 aa      2.10947        0.723499       -0.495140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00150301     iterations=    13 aa     0.117784       -0.220838        0.834989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50459624     iterations=    15 aa     0.144921        -2.24149       -0.799751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00150301     iterations=    12 aa     0.439643E-01   -0.239531        0.221233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91922053     iterations=    15 aa     0.535290       -0.678607        0.519359    
guidesymopt> BEST orientation guidesym value     -20.63130535     for aa      2.264808216        0.2811702151       -0.7153231955     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5331551     RMS=    0.6041634147E-02
guidesymcheck> mean and sd:         0.4867282570        0.3050360552 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5117468659        0.3641334606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6476420853        1.9647318287       -3.5368867885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31080 E=    -120.518500803231     steps=   79 RMS= 0.76083E-02 Markov E=    -120.533155098466     t=     1886.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31081 E=    -119.874564434683     steps=   70 RMS= 0.70149E-02 Markov E=    -120.533155098466     t=     1886.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31082 E=    -119.013359193031     steps=  114 RMS= 0.78975E-02 Markov E=    -120.533155098466     t=     1886.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31083 E=    -120.031070601407     steps=  125 RMS= 0.79719E-02 Markov E=    -120.533155098466     t=     1886.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31084 E=    -120.532129946479     steps=   74 RMS= 0.73314E-02 Markov E=    -120.533155098466     t=     1886.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31085 E=    -120.532738598735     steps=   66 RMS= 0.62289E-02 Markov E=    -120.532129946479     t=     1886.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31086 E=    -119.235067248385     steps=  122 RMS= 0.52132E-02 Markov E=    -120.532738598735     t=     1886.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31087 E=    -118.179940995198     steps=  111 RMS= 0.78503E-02 Markov E=    -120.532738598735     t=     1886.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31088 E=    -120.024781422994     steps=   81 RMS= 0.71973E-02 Markov E=    -120.532738598735     t=     1886.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31089 E=    -119.570971620708     steps=   85 RMS= 0.79958E-02 Markov E=    -120.532738598735     t=     1886.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31090 E=    -120.584993214164     steps=   63 RMS= 0.70372E-02 Markov E=    -120.532738598735     t=     1886.9
guidesymopt> initial guidesym value for identity orientation=    -19.63844494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78545808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95882141     iterations=    10 aa     0.770829        -1.51238         1.98596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80111681     iterations=     9 aa     -1.33472         1.11124        -1.13971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08252014     iterations=     6 aa     0.801665        -1.24942        -2.67609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09033944     iterations=     7 aa    -0.133737        -2.31031        0.929356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84718116     iterations=     6 aa     -2.08300        -1.28932        -1.48606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37327758     iterations=    12 aa     -1.15668       -0.936224         2.96771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04550415     iterations=     9 aa    -0.789204        -1.28688       -0.519422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28883813     iterations=    10 aa     -1.67871         1.28936        0.384734E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78064914     iterations=    11 aa      1.61214         1.44079       -0.361303E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28883813     iterations=     9 aa    -0.281779        -1.21618        -1.98832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28883813     iterations=     6 aa     -1.51774         1.47746       -0.100809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11664132     iterations=    10 aa    -0.844002        -1.53031       -0.543193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95882141     iterations=    15 aa      1.87841        -1.38897        -1.86736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84718116     iterations=     9 aa     0.620947         1.07667        -1.44074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78064914     iterations=    15 aa     0.314146         2.24372        0.751082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04347624     iterations=    11 aa     -1.39271        -1.83207        -1.69606    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78545808     iterations=     8 aa    -0.783665       -0.530060       -0.628809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08252014     iterations=    21 aa    -0.726057         1.31873         2.71612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78064914     iterations=    10 aa      2.24695        0.242771       -0.732164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78064914     iterations=    11 aa    -0.887337       -0.445865       -0.541607    
guidesymopt> BEST orientation guidesym value     -20.78545808     for aa    -0.7836647229       -0.5300597269       -0.6288088703     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5849932     RMS=    0.7037184241E-02
guidesymcheck> mean and sd:         0.4654185062        0.3415209775 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4610131802        0.3364061902 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31091 E=    -120.597123743497     steps=   78 RMS= 0.57993E-02 Markov E=    -120.584993214164     t=     1887.0
guidesymopt> initial guidesym value for identity orientation=    -19.76277554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47002234    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67729119     iterations=    18 aa     -1.08878        0.950323E-01    -1.86602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01825561     iterations=     9 aa    -0.507890E-01   -0.664306        -1.52090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99753668     iterations=     9 aa      1.88181        0.254237       -0.948734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19198355     iterations=    18 aa     0.486129        0.896358        0.313993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99180334     iterations=    17 aa     -1.12680        0.800628        -1.67912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99180334     iterations=    14 aa      1.30524        -2.03248        -1.60659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58519171     iterations=    13 aa     0.512593       -0.199770        -1.67186    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67729119     iterations=    15 aa    -0.689834         2.31542        0.964996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81124693     iterations=     8 aa    -0.347344        -3.02776       -0.350531E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99180334     iterations=     7 aa     -1.20438        0.486853        -1.28683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86530213     iterations=    10 aa     -1.90820        0.412471        0.972387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89486570     iterations=    10 aa     0.644490         1.64405         1.70360    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67729119     iterations=    11 aa     -1.14161        0.561363        -2.51003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01825561     iterations=    10 aa     0.348968E-01   -0.644571        -1.26985    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67729119     iterations=    11 aa    -0.788073E-01   -0.968313         1.03389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10815938     iterations=     6 aa     -2.19347       -0.911142E-01    -1.92471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09591397     iterations=     8 aa      1.09707       -0.555968        -1.98966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47002234     iterations=    13 aa     0.649741E-02    -2.28366       -0.832060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38118203     iterations=    10 aa      1.10929        0.205987         1.56770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19198355     iterations=    16 aa     -1.27630        0.912826         2.81841    
guidesymopt> BEST orientation guidesym value     -20.67729119     for aa    -0.7880734571E-01   -0.9683131027         1.033888008     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5971237     RMS=    0.5799258026E-02
guidesymcheck> mean and sd:         0.4810316955        0.3834882353 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4775404495        0.3704996166 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31092 E=    -119.642394428768     steps=  146 RMS= 0.62014E-02 Markov E=    -120.597123743497     t=     1887.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31093 E=    -118.589979690279     steps=  102 RMS= 0.77232E-02 Markov E=    -120.597123743497     t=     1887.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31094 E=    -119.511793135783     steps=  162 RMS= 0.72586E-02 Markov E=    -120.597123743497     t=     1887.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31095 E=    -120.203314266073     steps=   83 RMS= 0.75988E-02 Markov E=    -120.597123743497     t=     1887.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31096 E=    -120.224955532550     steps=   86 RMS= 0.77676E-02 Markov E=    -120.597123743497     t=     1887.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31097 E=    -119.083691045918     steps=   75 RMS= 0.59456E-02 Markov E=    -120.597123743497     t=     1887.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31098 E=    -118.673058382151     steps=  101 RMS= 0.49890E-02 Markov E=    -120.597123743497     t=     1887.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31099 E=    -118.629427153156     steps=  168 RMS= 0.69865E-02 Markov E=    -120.597123743497     t=     1887.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31100 E=    -119.553606238214     steps=  129 RMS= 0.70143E-02 Markov E=    -120.597123743497     t=     1887.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31101 E=    -119.415395876116     steps=  149 RMS= 0.72173E-02 Markov E=    -120.597123743497     t=     1887.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31102 E=    -119.565991535755     steps=   95 RMS= 0.71473E-02 Markov E=    -120.597123743497     t=     1887.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31103 E=    -120.167375838069     steps=  190 RMS= 0.77352E-02 Markov E=    -120.597123743497     t=     1887.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31104 E=    -119.669779165101     steps=  133 RMS= 0.71906E-02 Markov E=    -120.597123743497     t=     1887.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31105 E=    -118.481316099197     steps=   77 RMS= 0.76874E-02 Markov E=    -120.597123743497     t=     1888.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31106 E=    -119.874313110472     steps=  124 RMS= 0.61661E-02 Markov E=    -120.597123743497     t=     1888.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31107 E=    -119.935309170778     steps=  209 RMS= 0.55606E-02 Markov E=    -120.597123743497     t=     1888.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31108 E=    -120.644439929178     steps=   66 RMS= 0.65565E-02 Markov E=    -120.597123743497     t=     1888.2
guidesymopt> initial guidesym value for identity orientation=    -19.83244641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51904585    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77997535     iterations=    11 aa      1.33690         1.75493        0.874245E-03
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77997535     iterations=    15 aa     -1.14753        0.584137        -2.50766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95978586     iterations=    10 aa      1.98301        0.710288E-01   -0.326288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05760690     iterations=    13 aa    -0.937644         1.46200         1.18926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12515893     iterations=     9 aa      2.24677       -0.308151         2.03758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23393328     iterations=     8 aa     -2.26137       -0.266728       -0.785861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87520234     iterations=     7 aa    -0.853906E-01    0.634719E-01     1.77194    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95978586     iterations=    13 aa     -1.01994       -0.598081        0.430694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51904585     iterations=    15 aa     0.272394        -2.25458       -0.807396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36340020     iterations=    17 aa    -0.668646        -1.24828        -2.43208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12515893     iterations=     9 aa    -0.948791        -1.45186       -0.765231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95978586     iterations=     9 aa     -1.14687       -0.245170       -0.133473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95204447     iterations=     7 aa      1.83272        0.331511       -0.875208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51904585     iterations=    13 aa     -1.09284       -0.736366E-01     1.45390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23393328     iterations=    11 aa    -0.174336         1.10184         1.64745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73850039     iterations=     7 aa     -1.83898        -1.46078        -1.37673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51904585     iterations=    14 aa     0.657626        -2.11798       -0.613532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95978586     iterations=    11 aa    -0.848473         1.23557        -2.14708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95978586     iterations=    16 aa     -1.11235        0.679907        -1.45608    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51904585     iterations=    19 aa     -1.07704        0.147529E-02     1.33085    
guidesymopt> BEST orientation guidesym value     -20.77997535     for aa     -1.147529518        0.5841369028        -2.507661935     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6444399     RMS=    0.6556480284E-02
guidesymcheck> mean and sd:         0.4056254481        0.3280304259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4249384560        0.3816597980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0935844960        2.9825664002       -3.5134982470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31109 E=    -118.909488917769     steps=   88 RMS= 0.65324E-02 Markov E=    -120.644439929178     t=     1888.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31110 E=    -118.916931810144     steps=   75 RMS= 0.43780E-02 Markov E=    -120.644439929178     t=     1888.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31111 E=    -119.376235679254     steps=  177 RMS= 0.59539E-02 Markov E=    -120.644439929178     t=     1888.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31112 E=    -120.059305883916     steps=   76 RMS= 0.66798E-02 Markov E=    -120.644439929178     t=     1888.5
guidesymopt> initial guidesym value for identity orientation=    -19.66839833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81252881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38752670     iterations=    12 aa     0.213470        -1.05025        -1.36285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79387797     iterations=    12 aa     -2.50188       -0.763838        0.528601E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38752670     iterations=    21 aa     0.937933         1.02678         2.58524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32590535     iterations=    12 aa    -0.467753        0.774059       -0.189912E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14808092     iterations=     9 aa    -0.375960        -2.35821        -1.03113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98190554     iterations=     9 aa     -2.48581        -1.06742        0.865973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06668563     iterations=    19 aa     0.653473         1.46619       -0.331230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76832813     iterations=     7 aa      1.00784       -0.814338        0.741495    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38752670     iterations=    16 aa     0.962375       -0.271999        0.638166    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52817748     iterations=    15 aa     -1.14547        0.773212        -2.66055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91693398     iterations=     9 aa      2.56807         1.54371        0.767356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61117777     iterations=     6 aa     -1.56202        0.815409       -0.956304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71073968     iterations=     8 aa    -0.580170       -0.105401        0.309968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32590535     iterations=    12 aa    -0.259171        0.877084       -0.495740    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52817748     iterations=    20 aa     -1.15886        0.515487        -2.36985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14808092     iterations=    12 aa     -1.10765       -0.582216         2.25573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31228695     iterations=     9 aa    -0.859676         1.07675         2.46616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52817748     iterations=     7 aa     0.479056         2.18177        0.511823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84936147     iterations=    16 aa      1.15043        -1.33153        0.933477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38752670     iterations=    19 aa     -1.47051         1.59514       -0.233326    
guidesymopt> BEST orientation guidesym value     -20.52817748     for aa     -1.145468135        0.7732117762        -2.660546352     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0593059     RMS=    0.6679792959E-02
guidesymcheck> mean and sd:         0.4533519745        0.3697061639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4566477447        0.3633766607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6441309175        2.7483517473       -3.6492272784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31113 E=    -119.577413996361     steps=   74 RMS= 0.74071E-02 Markov E=    -120.059305883916     t=     1888.5
guidesymopt> initial guidesym value for identity orientation=    -19.45851193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94080386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27540822     iterations=    17 aa     -1.18341         3.03601        -1.49993    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27540822     iterations=     8 aa     -2.13016       -0.709361       -0.611076    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27540822     iterations=    10 aa     -1.29091        0.867881         2.95306    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80113909     iterations=    14 aa     -1.09360        0.343268        -1.48095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57556848     iterations=     7 aa      1.25801        0.759030        -2.26772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72807220     iterations=    14 aa      1.48549         1.33610        0.456743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79806198     iterations=     8 aa     0.982920       -0.980837        -2.24470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88762056     iterations=    12 aa     0.853403       -0.381738         1.36622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87542763     iterations=     9 aa     -2.61463        0.133024        0.455615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87542763     iterations=     9 aa    -0.306231       -0.734116        -2.51728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.53168232     iterations=    10 aa      1.35515       -0.153395         1.74459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87704758     iterations=    13 aa    -0.181568         2.50043       -0.484592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87542763     iterations=    10 aa     -2.15762         1.36080        0.738466E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94080386     iterations=    13 aa    -0.292287         1.02764       -0.959217    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.27540822     iterations=    15 aa     -2.20375       -0.535315       -0.699362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07662653     iterations=    12 aa     0.120546         2.38471        -1.09906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85775567     iterations=     7 aa      1.48263        0.540240        0.725680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94080386     iterations=    14 aa     0.786219        -2.01360       -0.509167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51850105     iterations=     8 aa      1.80800        0.627389E-01    -1.41164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72173351     iterations=    10 aa    -0.184696        0.191724         1.56689    
guidesymopt> BEST orientation guidesym value     -20.27540822     for aa     -1.183412734         3.036008572        -1.499926593     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5774140     RMS=    0.7407106360E-02
guidesymcheck> mean and sd:         0.4623745963        0.3535561622 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4437596237        0.3041601912 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31114 E=    -119.597397222232     steps=   89 RMS= 0.76169E-02 Markov E=    -119.577413996361     t=     1888.6
guidesymopt> initial guidesym value for identity orientation=    -19.62045111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86569942    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00746628     iterations=     7 aa     -2.26199        0.117171        0.970079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93069281     iterations=     8 aa      1.97157        -1.46858         1.45283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72861247     iterations=     9 aa    -0.180846       -0.106394         1.47809    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.04433570     iterations=    13 aa     -1.63710       -0.613911        -1.61046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94033393     iterations=     9 aa     0.279050       -0.813037       -0.728817E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99356028     iterations=     8 aa     0.530308       -0.203479E-02     1.79228    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42608033     iterations=     9 aa     -1.02866        0.580294        -2.40069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12057328     iterations=    10 aa      2.29724         1.75248         1.42596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04133227     iterations=    11 aa    -0.226908         1.11809       -0.938112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04433570     iterations=     8 aa     0.475435        -1.47852        0.779776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95536481     iterations=    19 aa    -0.507189        -3.27693         1.38134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94033393     iterations=     9 aa      1.15290        0.174788         2.48383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10083754     iterations=    12 aa      1.16585        -2.24808         1.16313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10083754     iterations=    21 aa     0.192568        -2.34142        0.816423    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00746628     iterations=    14 aa     -1.75987         1.18046        0.361870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86569942     iterations=    13 aa      1.37590        -3.03990       -0.469534E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63765737     iterations=     7 aa     0.956141        -1.59849        -2.06029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04133227     iterations=    13 aa      1.28645        -1.59406       -0.566630E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.45380756     iterations=     6 aa     0.986290       -0.150093        0.288152E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09627939     iterations=    15 aa     -1.14821        -1.36034         2.55407    
guidesymopt> BEST orientation guidesym value     -20.42608033     for aa     -1.028664605        0.5802943195        -2.400694261     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5973972     RMS=    0.7616890219E-02
guidesymcheck> mean and sd:         0.5028054652        0.3964550534 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4770049622        0.3837084755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8248615166        3.1875717685       -3.4143897915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31115 E=    -119.745830374553     steps=  127 RMS= 0.68122E-02 Markov E=    -119.597397222232     t=     1888.7
guidesymopt> initial guidesym value for identity orientation=    -19.87406786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90881998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97083688     iterations=    20 aa     -2.51163        -1.47435        -1.94789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89815610     iterations=    10 aa     0.705016       -0.431809        0.150876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74019660     iterations=     8 aa     0.607607       -0.742491        -1.60286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90767667     iterations=    10 aa    -0.100655         1.63836        0.275534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89681878     iterations=    14 aa     0.223884         2.49031        -1.14879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80206672     iterations=    10 aa     -1.66422        -1.38611        0.540725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15341817     iterations=    10 aa    -0.996088        0.120559         1.21548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05386454     iterations=    11 aa     0.808609         2.88210         1.73738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90042267     iterations=     8 aa     -2.30148       -0.338120         1.03527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89815610     iterations=    12 aa    -0.620658         2.33627       -0.667245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79061144     iterations=    10 aa     0.469442        0.526945         1.47679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24077340     iterations=    10 aa    -0.333249       -0.745042         1.31264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15341817     iterations=    12 aa    -0.201977E-01     1.02933        -1.41878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89681878     iterations=    11 aa     0.269755         2.49585        -1.16304    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90881998     iterations=    12 aa     0.492082         2.19871        0.617949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24077340     iterations=    13 aa     -1.98974         2.37081         1.19241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80206672     iterations=     8 aa      1.01961        0.119507       -0.214408    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90042267     iterations=     9 aa     -1.05211         1.86591       -0.328810    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90881998     iterations=    10 aa     0.355554        -1.10437         1.97597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79061144     iterations=     9 aa     0.338469        0.688485         1.99250    
guidesymopt> BEST orientation guidesym value     -20.90881998     for aa     0.3555542654        -1.104374600         1.975970407     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7458304     RMS=    0.6812189846E-02
guidesymcheck> mean and sd:         0.4200705272        0.3195311229 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4114050484        0.3166658135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7978804569        2.1494647675       -3.1554738398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31116 E=    -119.666190780061     steps=  102 RMS= 0.71979E-02 Markov E=    -119.745830374553     t=     1888.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31117 E=    -119.352011336572     steps=  112 RMS= 0.78882E-02 Markov E=    -119.745830374553     t=     1888.9
guidesymopt> initial guidesym value for identity orientation=    -19.89850368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79577080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16540799     iterations=     7 aa      1.64314        0.842816        -1.49207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15479568     iterations=    18 aa      1.03800       -0.131886        0.774248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16540799     iterations=    14 aa     -1.82098       -0.483598        -1.83845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15479568     iterations=    23 aa     -2.02176        -1.36729         1.24019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77209412     iterations=    14 aa      1.24539       -0.598655        0.735617    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79577080     iterations=     7 aa    -0.919093E-01    -1.06557         1.32466    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79577080     iterations=    11 aa     -1.09808        0.754610        -2.43071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.49377675     iterations=     8 aa    -0.825747        -1.84269       -0.714763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13963415     iterations=    10 aa     0.155742        -2.47722       -0.987648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13963415     iterations=    18 aa     0.261521        -2.44829       -0.951117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22640120     iterations=     8 aa     -1.15962         1.82219       -0.275940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22640120     iterations=    16 aa     -2.31510       -0.290578        0.985112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92720683     iterations=     7 aa      2.00125        0.617644E-01    0.947344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13963415     iterations=    13 aa      2.24709        0.971877        0.923721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19353865     iterations=     9 aa     0.628230E-01    -2.28714        0.845506    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79577080     iterations=    14 aa     -1.12098        0.273394        -1.80863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13963415     iterations=    15 aa      1.96072         1.71788         1.16551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87093224     iterations=    12 aa     0.895645        -1.69133        -1.68538    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21164514     iterations=    10 aa     0.672845        -1.28771        -3.05196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33523788     iterations=    14 aa     0.246205E-01   -0.861593        0.879003    
guidesymopt> BEST orientation guidesym value     -20.79577080     for aa     -1.120984893        0.2733943042        -1.808627009     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3520113     RMS=    0.7888164970E-02
guidesymcheck> mean and sd:         0.4683257158        0.3547027708 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4804448396        0.4197431574 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.3473627181        3.4111274277       -2.8393551500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31118 E=    -118.615889906376     steps=  132 RMS= 0.71990E-02 Markov E=    -119.352011336572     t=     1889.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31119 E=    -118.240981810464     steps=   71 RMS= 0.68926E-02 Markov E=    -119.352011336572     t=     1889.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31120 E=    -119.174178277844     steps=  108 RMS= 0.50628E-02 Markov E=    -119.352011336572     t=     1889.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31121 E=    -118.954242993008     steps=   96 RMS= 0.69738E-02 Markov E=    -119.352011336572     t=     1889.2
guidesymopt> initial guidesym value for identity orientation=    -20.14601742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15993325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90744965     iterations=     8 aa     0.835814        -1.45644        -1.65861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71568991     iterations=    12 aa    -0.145632         2.39553        0.976230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00281489     iterations=    10 aa     0.900558        0.748432        -1.02605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15993325     iterations=    19 aa    -0.964119        -3.00713       -0.481019E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49278046     iterations=    10 aa    -0.973793        -2.24587       -0.888463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40739136     iterations=    16 aa     -1.68710        -2.00225        -1.34769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40739136     iterations=    18 aa      2.03071       -0.913863        0.551648    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71568991     iterations=    16 aa      1.41991        -2.62012        -1.48264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40739136     iterations=    17 aa     -1.14296       -0.142559         1.88282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59680114     iterations=    10 aa     0.550407        0.924707        0.418202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05826504     iterations=     9 aa     -1.34906       -0.152912         1.45054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59680114     iterations=     9 aa     0.965009        0.496036       -0.590627    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71568991     iterations=    12 aa     -1.05453        0.264165        -1.73871    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42447669     iterations=     9 aa      1.12730        0.496929         1.99848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40739136     iterations=    21 aa      2.12489         1.87652         1.48958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13369346     iterations=     9 aa    -0.360840       -0.464748        0.456156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42447669     iterations=     8 aa    -0.387159        -1.20488        -2.11908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59680114     iterations=    10 aa     -2.15078       -0.319923       -0.782140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42447669     iterations=    11 aa     -1.60393        -2.33619         1.55990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40739136     iterations=     9 aa    -0.696917        0.678083        0.259451    
guidesymopt> BEST orientation guidesym value     -20.71568991     for aa     -1.054526058        0.2641651401        -1.738711877     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -118.9542430     RMS=    0.6973792991E-02
guidesymcheck> mean and sd:         0.5019786433        0.4588487194 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.9183179868        1.9183179868       -3.4725963212
       9        2.3633012496        2.3633012496       -2.8375741566
guidesymcheck> suggest replacing atom        9 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31122 E=     -119.5297150454 steps=  149 RMS= 0.75639E-02                               t=     1889.3
guidesymcheck> suggest replacing atom       29 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31123 E=     -119.2207025102 steps=   97 RMS= 0.78984E-02                               t=     1889.4
guidesymcheck> mean and sd:         0.5035228166        0.4689435453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.8240904759        4.7424084628       -2.9205147177
guidesymcheck> new minimum improves the energy from     -118.9542430     to     -119.5297150    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31124 E=    -119.529195825433     steps=   73 RMS= 0.75335E-02 Markov E=    -119.529715045367     t=     1889.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.77998972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98680035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02266773     iterations=    13 aa      1.86831        0.516280        -1.44381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41378280     iterations=     9 aa    -0.455879        0.831626       -0.525991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89691341     iterations=     8 aa     0.542678        0.304358        0.693921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93677343     iterations=    11 aa     0.229877        -3.13976       -0.270603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49690402     iterations=    13 aa     -1.63588         1.36673       -0.937148E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93677343     iterations=    25 aa    -0.168047        0.710411E-01    -1.15458    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98680035     iterations=    11 aa     -1.18813         2.31495         1.30960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39469514     iterations=     8 aa     0.140653        -1.57321         1.64821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39469514     iterations=    14 aa    -0.898413         2.04489         1.75562    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04065920     iterations=     9 aa      1.34582       -0.515688        -1.47454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00776068     iterations=    11 aa    -0.638774        -1.36925       -0.417053    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98680035     iterations=    14 aa     0.370563         2.26054        0.752028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89691341     iterations=     7 aa     -2.51766       -0.275188       -0.349942E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18774551     iterations=    15 aa     0.224746E-01     1.12018       -0.964288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99785994     iterations=    10 aa     0.631069        0.974405       -0.468558    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98680035     iterations=    14 aa    -0.493963       -0.838386        0.578963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41378280     iterations=    10 aa     -1.04396       -0.459548E-01     1.52346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49690402     iterations=     9 aa     0.707592       -0.730059       -0.336881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04065920     iterations=     9 aa     0.870059        0.975917        0.574152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30359284     iterations=    10 aa    -0.230932         2.51026         1.83313    
guidesymopt> BEST orientation guidesym value     -20.98680035     for aa     0.3705631547         2.260540940        0.7520281361     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5291958     RMS=    0.7533483808E-02
guidesymcheck> mean and sd:         0.4447771166        0.3693164578 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7623170246        1.7623170246       -3.2667127344
      27        1.9613485465        1.9613485465       -3.1353952354
guidesymcheck> suggest replacing atom       27 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31125 E=     -119.0239840475 steps=   44 RMS= 0.64588E-02                               t=     1889.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31126 E=     -118.9568068613 steps=   61 RMS= 0.61334E-02                               t=     1889.5
guidesymcheck> mean and sd:         0.4635457088        0.4249237530 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        2.0892164076        2.1289848165       -3.0235596010
      27        2.2740002244        4.2353487708       -3.3088306474
guidesymcheck> suggest replacing atom       27 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31127 E=     -119.0238309347 steps=   41 RMS= 0.71014E-02                               t=     1889.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31128 E=     -118.5207774173 steps=   64 RMS= 0.68565E-02                               t=     1889.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31129 E=    -118.549027435530     steps=  134 RMS= 0.54514E-02 Markov E=    -119.529195825433     t=     1889.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31130 E=    -119.260911405170     steps=  128 RMS= 0.76701E-02 Markov E=    -119.529195825433     t=     1889.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31131 E=    -119.529408132910     steps=   75 RMS= 0.62330E-02 Markov E=    -119.529195825433     t=     1889.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31132 E=    -119.750500313755     steps=  129 RMS= 0.61457E-02 Markov E=    -119.529408132910     t=     1889.8
guidesymopt> initial guidesym value for identity orientation=    -19.84905364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85675620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26460454     iterations=    11 aa    -0.130314        0.774825         2.76261    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00852894     iterations=    16 aa      2.03636        -1.72701        -1.34376    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00852894     iterations=    11 aa     -1.01644        0.759720        -2.42054    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00852894     iterations=    11 aa     0.294842        -1.12228         2.05443    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00852894     iterations=    10 aa      1.67971         1.41706        0.184308E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00852894     iterations=    18 aa    -0.274359       -0.959464         1.09271    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18027455     iterations=     9 aa     -1.12325        0.765422        0.408346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23066980     iterations=     6 aa     -1.70725       -0.584089        0.511537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18857915     iterations=    10 aa      1.25733        0.324277       -0.990498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39949580     iterations=    22 aa     0.110135         1.22816        -1.59158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03064030     iterations=     7 aa     0.554577        -2.71828        0.799717E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26460454     iterations=     6 aa     -2.60776        0.287704       -0.298912    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00852894     iterations=    12 aa    -0.902745       -0.332242       -0.639944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39949580     iterations=    33 aa     0.747740        -1.96115       -0.543200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51623514     iterations=     7 aa    -0.761808        0.974541        -2.12788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03064030     iterations=    10 aa     0.199603        0.337499        -1.14796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04209844     iterations=    10 aa     -2.45688       -0.440369E-01     1.51611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17575411     iterations=    12 aa     -1.25272       -0.778040        0.495946    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00852894     iterations=     8 aa    -0.318117       -0.936569         1.00321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18857915     iterations=    17 aa      1.37214        -1.09612        -2.46385    
guidesymopt> BEST orientation guidesym value     -21.00852894     for aa    -0.2743588681       -0.9594640186         1.092707018     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7505003     RMS=    0.6145696732E-02
guidesymcheck> mean and sd:         0.4863274035        0.5050231710 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        2.1909307425        2.1909307425       -3.5770920906
      25        3.0321867962        3.0321867962       -3.6474809324
guidesymcheck> suggest replacing atom       25 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31133 E=     -120.0526005752 steps=  108 RMS= 0.71859E-02                               t=     1889.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31134 E=     -119.7411420120 steps=   46 RMS= 0.79345E-02                               t=     1890.0
guidesymcheck> mean and sd:         0.4231219706        0.2977926399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.7505003     to     -120.0526006    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31135 E=    -120.511564367082     steps=  120 RMS= 0.63317E-02 Markov E=    -120.052600575209     t=     1890.0
guidesymopt> initial guidesym value for identity orientation=    -20.04479867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56177493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82336583     iterations=    13 aa      1.03947         2.07953        0.411026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20591469     iterations=    10 aa     -1.18143        0.857589       -0.250174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65090555     iterations=    13 aa     -2.24075       -0.209434       -0.660544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55208381     iterations=    16 aa    -0.399985        0.911082       -0.790675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55208381     iterations=    15 aa      1.94881       -0.998116        0.288298    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82336583     iterations=     7 aa    -0.273002E-02   -0.960381         1.60554    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19761688     iterations=     6 aa     0.320158         1.59536       -0.251681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56212429     iterations=     9 aa     0.366126        0.698906         1.63246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19761688     iterations=    12 aa     0.994912         1.37790       -0.899943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11741024     iterations=    10 aa    -0.211914         2.24256        -1.95186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25744944     iterations=    19 aa      1.70435         2.45443         1.10057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56212429     iterations=    12 aa     0.622447        0.335723        0.501212    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82336583     iterations=    12 aa    -0.569149       -0.637105        0.252863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39261406     iterations=     9 aa     0.367680        0.177275        -1.23750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65090555     iterations=    21 aa      1.47726        -2.25590         1.41472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51236641     iterations=    12 aa    -0.563479       -0.947037         1.38239    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25744944     iterations=     9 aa    -0.123543E-01    0.804815        -1.69036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36398609     iterations=     7 aa    -0.865791       -0.520889        -2.83789    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82336583     iterations=    17 aa    -0.567839       -0.638378        0.256872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13392305     iterations=     5 aa     0.668220         1.96878       -0.907846    
guidesymopt> BEST orientation guidesym value     -20.82336583     for aa    -0.5691487637       -0.6371053718        0.2528628879     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5115644     RMS=    0.6331748620E-02
guidesymcheck> mean and sd:         0.4976542703        0.4853881225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        3.5462791169        3.5462791169       -3.8181475010
guidesymcheck> mean and sd:         0.4751836598        0.3268113610 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5423240154        1.8380330019       -3.3961275464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31136 E=    -119.929624246282     steps=   93 RMS= 0.61618E-02 Markov E=    -120.511564367082     t=     1890.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31137 E=    -120.549634009365     steps=   77 RMS= 0.69273E-02 Markov E=    -120.511564367082     t=     1890.1
guidesymopt> initial guidesym value for identity orientation=    -19.98418424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70749400    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18097658     iterations=     9 aa      1.19921         2.05856       -0.778503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48629422     iterations=    11 aa     0.756667         1.08067        0.263014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36312661     iterations=    10 aa     -1.17634         1.29618         1.19561    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72246772     iterations=     8 aa    -0.253270       -0.872201         1.07438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22412445     iterations=     9 aa     0.302536        -2.24911        -2.00296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63799446     iterations=    30 aa      2.35244        0.298225        0.992763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63799446     iterations=     7 aa    -0.732659        -2.33646        -1.13544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58976561     iterations=     9 aa     0.547805        0.829157        0.516517    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72246772     iterations=    17 aa    -0.969509        0.230924        -1.76052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04626863     iterations=     8 aa     0.812343        -1.21353       -0.118238    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58976561     iterations=    12 aa    -0.441686         1.17170         2.20508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63799446     iterations=     7 aa      1.71824        -1.33746        0.152353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63799446     iterations=     8 aa    -0.999055        0.213521         1.07177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43816911     iterations=     8 aa    -0.822967       -0.513656        -2.72352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70517978     iterations=    10 aa     -2.19508        0.526367        0.485878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20849871     iterations=     8 aa     -1.99188        0.746920         1.04728    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72246772     iterations=    14 aa    -0.662420         2.47717         1.06002    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72246772     iterations=    15 aa    -0.970143        0.455901        -2.13158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36312661     iterations=    10 aa      1.07166        -1.26686         1.17906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06305366     iterations=     8 aa     -2.31362        -1.32896        -1.14502    
guidesymopt> BEST orientation guidesym value     -20.72246772     for aa    -0.9695091127        0.2309243646        -1.760517835     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5496340     RMS=    0.6927273805E-02
guidesymcheck> mean and sd:         0.4999791866        0.4531025624 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        3.1989953183        3.1989953183       -3.8613251975
guidesymcheck> mean and sd:         0.4885600167        0.3379930061 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31138 E=    -120.058563554469     steps=   61 RMS= 0.55705E-02 Markov E=    -120.549634009365     t=     1890.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31139 E=    -119.970840780764     steps=   85 RMS= 0.61456E-02 Markov E=    -120.549634009365     t=     1890.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31140 E=    -120.524809751531     steps=   75 RMS= 0.60554E-02 Markov E=    -120.549634009365     t=     1890.3
guidesymopt> initial guidesym value for identity orientation=    -19.83960206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64961222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01429240     iterations=    10 aa      1.08494        0.358599        -1.64488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85883451     iterations=    17 aa    -0.820818        -1.56997        -1.72313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31720009     iterations=     5 aa    -0.385451E-01    0.748251         2.35632    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20578983     iterations=     8 aa      1.15971        -1.25368         1.29180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97069174     iterations=     9 aa     -2.83728         1.18045       -0.910517E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03001023     iterations=    12 aa     0.865806        -1.50813       -0.893578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20578983     iterations=    11 aa      2.05776       -0.407513         2.12863    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66404541     iterations=    16 aa     0.680532         2.23541        0.625209    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20578983     iterations=     9 aa      1.93817        0.428944        -1.85460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26464709     iterations=    14 aa     0.260617        0.246333       -0.667737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34151656     iterations=    16 aa     0.490630         1.15842        -2.30683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96962524     iterations=    14 aa    -0.389241         2.22053       -0.523841E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34151656     iterations=     8 aa      2.31382        0.270215        0.879618    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66404541     iterations=     6 aa      2.37439       -0.152784       -0.760176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34151656     iterations=    14 aa      2.30197        0.704938         1.05062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64961222     iterations=    19 aa    -0.363961         2.32403       -0.816603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59571717     iterations=     8 aa     -2.28138        0.187299E-01   -0.785596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26464709     iterations=    11 aa    -0.273109        0.346512         2.25863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26464709     iterations=     9 aa    -0.205699        -2.80377        0.195984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26464709     iterations=    13 aa     0.303367        0.206082       -0.985212    
guidesymopt> BEST orientation guidesym value     -20.66404541     for aa     0.6805322797         2.235407520        0.6252093876     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5248098     RMS=    0.6055350754E-02
guidesymcheck> mean and sd:         0.5062674293        0.3681913907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5066613664        0.4745250268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        3.4287055566        4.8281727415       -3.7612226293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31141 E=    -120.154883125603     steps=   70 RMS= 0.65799E-02 Markov E=    -120.524809751531     t=     1890.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31142 E=    -119.819449736785     steps=   84 RMS= 0.63944E-02 Markov E=    -120.524809751531     t=     1890.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31143 E=    -120.575614160632     steps=  244 RMS= 0.60440E-02 Markov E=    -120.524809751531     t=     1890.6
guidesymopt> initial guidesym value for identity orientation=    -20.10896129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80057009    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82749366     iterations=     9 aa    -0.470711E-01   -0.884556         1.45697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29212803     iterations=     8 aa      1.53583       -0.529114        -1.59802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54258152     iterations=     7 aa     0.106676        0.313796       -0.535773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10709962     iterations=    11 aa     -1.22966         1.35287       -0.607796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47272064     iterations=    18 aa    -0.241667        -1.53329         2.24183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05811751     iterations=     7 aa     -1.23924         1.66974        0.492780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40060840     iterations=    11 aa      1.13990        -1.34796         1.26745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29212803     iterations=     9 aa      1.50882       -0.529389E-01    -1.13525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06379643     iterations=    12 aa     -1.18281        -1.21808         1.84173    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82749366     iterations=     9 aa    -0.293064       -0.779173        0.882711    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27330887     iterations=    16 aa      1.05613        -1.83938        0.884754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31129689     iterations=    12 aa     -1.07247        -1.02550         1.11282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43723535     iterations=    11 aa      1.05353       -0.811281E-01    -1.43352    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82749366     iterations=     8 aa      2.09253         1.07657       -0.265185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62460687     iterations=    17 aa     -1.99011        -1.95610        -1.41784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62460687     iterations=    16 aa    -0.479048        0.818538       -0.433738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08686814     iterations=     9 aa     0.520134        0.286072        0.390022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62460687     iterations=    19 aa     0.212787         1.06938        -1.75835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74472220     iterations=     9 aa     -1.32622         1.79402       -0.278590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80057009     iterations=    11 aa     -1.49423         1.70146       -0.440415    
guidesymopt> BEST orientation guidesym value     -20.82749366     for aa      2.092528300         1.076570083       -0.2651851100     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5756142     RMS=    0.6044028634E-02
guidesymcheck> mean and sd:         0.4790167677        0.4140046737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.3755843552        2.3755843552       -3.5331992128
guidesymcheck> mean and sd:         0.4676761984        0.4195761676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.5726454017        4.1609587256       -3.7177946885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31144 E=    -120.539391463785     steps=  103 RMS= 0.64153E-02 Markov E=    -120.575614160632     t=     1890.7
guidesymopt> initial guidesym value for identity orientation=    -19.75929127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86620434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79278888     iterations=    11 aa    -0.348891        0.689367        0.586351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.91003606     iterations=    13 aa     -2.33359        -1.10323       -0.208183    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32668293     iterations=    12 aa     -1.00083        0.192715         1.09929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21528982     iterations=    13 aa    -0.367385        -1.48022         1.92385    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32668293     iterations=    26 aa      1.07161        -1.91566       -0.307828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21528982     iterations=    10 aa     0.988511         1.83403         1.16943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09622264     iterations=    10 aa     -1.15904        -2.51547       -0.251589    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.32668293     iterations=    29 aa    -0.699452        0.662469        0.569022E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21528982     iterations=     8 aa     -1.05324        0.952419        -1.56614    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38389050     iterations=    16 aa    -0.843290         1.09063         2.69789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82848688     iterations=    13 aa     -2.30298         2.41647        0.350050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24225771     iterations=    14 aa     0.302102         1.16634        0.363289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32668293     iterations=    12 aa      2.16384       -0.583946        0.587685    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91095212     iterations=    18 aa     -1.03020         2.31485         1.36081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38389050     iterations=    11 aa     0.815787        0.483570       -0.343708    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91095212     iterations=    20 aa     -1.07638        0.869128        -2.43077    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91095212     iterations=     8 aa    -0.615708       -0.821573        0.426256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86689984     iterations=    11 aa     -1.59237        -1.84486        0.636193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38389050     iterations=    14 aa     -1.11640        -1.92107        0.360081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09622264     iterations=     9 aa     0.301894        -2.72282        0.455324E-01
guidesymopt> BEST orientation guidesym value     -20.91095212     for aa     -1.076376648        0.8691276318        -2.430766534     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5393915     RMS=    0.6415287411E-02
guidesymcheck> mean and sd:         0.4687053706        0.5616348338 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        4.0407402302        4.0407402302       -3.4055587972
guidesymcheck> mean and sd:         0.4286015044        0.4326151398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        3.0248867129        3.2134103422       -3.5100617488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31145 E=    -119.257179122950     steps=   95 RMS= 0.79231E-02 Markov E=    -120.539391463785     t=     1890.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31146 E=    -118.485489823349     steps=   74 RMS= 0.79740E-02 Markov E=    -120.539391463785     t=     1890.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31147 E=    -120.238620517563     steps=  116 RMS= 0.60877E-02 Markov E=    -120.539391463785     t=     1890.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31148 E=    -120.197543683032     steps=  128 RMS= 0.70721E-02 Markov E=    -120.539391463785     t=     1890.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31149 E=    -119.155605974464     steps=   72 RMS= 0.63532E-02 Markov E=    -120.539391463785     t=     1891.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31150 E=    -120.538901656648     steps=   63 RMS= 0.74831E-02 Markov E=    -120.539391463785     t=     1891.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31151 E=    -120.110086623719     steps=   77 RMS= 0.70693E-02 Markov E=    -120.538901656648     t=     1891.1
guidesymopt> initial guidesym value for identity orientation=    -19.81427339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83288113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05108553     iterations=    16 aa     0.299333         2.25370         1.54720    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56234768     iterations=    23 aa     -2.40424         1.19148        -1.14646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33291839     iterations=    12 aa     0.696241        0.995401       -0.305444    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83288113     iterations=     9 aa      2.02404        -1.56385        -1.48707    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97218174     iterations=    14 aa      2.93335         1.12227       -0.155559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16102846     iterations=    23 aa      2.07213       -0.183349        0.930433    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83288113     iterations=    15 aa     -2.53230         1.57135         1.69123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33291839     iterations=    10 aa     -2.34607        0.549991        -1.62985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90033008     iterations=    10 aa      2.17403       -0.807896       -0.538525E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14841078     iterations=    12 aa     0.350063         2.19718       -0.700231    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83908709     iterations=    12 aa     0.348560       -0.844516        -2.59011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25226673     iterations=    16 aa    -0.404429         1.04067       -0.964710    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83288113     iterations=    11 aa    -0.970814       -0.473935       -0.502222    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83288113     iterations=    20 aa      1.60283        -2.32400        -1.65463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91699404     iterations=     8 aa     0.807948        0.968661        -2.04295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14841078     iterations=    11 aa     -1.96200         1.05642        0.713161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00369121     iterations=    30 aa     -1.41097        0.852157       -0.807586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14841078     iterations=    15 aa     0.213229         2.19793       -0.632979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16102846     iterations=    23 aa      2.16206        0.434347         1.26040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90033008     iterations=     7 aa    -0.817063        0.121556        0.292008    
guidesymopt> BEST orientation guidesym value     -20.83288113     for aa     0.8540494727         1.935239794        0.5128540846     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1100866     RMS=    0.7069306511E-02
guidesymcheck> mean and sd:         0.4413722783        0.3680012456 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6359760280        1.6359760280       -3.8989245596
      29        1.7109388315        1.7109388315       -3.2798900711
guidesymcheck> suggest replacing atom       29 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31152 E=     -120.1099121273 steps=   24 RMS= 0.68667E-02                               t=     1891.1
guidesymcheck> suggest replacing atom       25 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31153 E=     -120.1105107618 steps=   60 RMS= 0.58249E-02                               t=     1891.2
guidesymcheck> mean and sd:         0.4583142324        0.4127530963 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.7391784436        2.5351014780       -3.8110436443
      61        2.0125572401        2.9256277888       -3.8935933725
guidesymcheck> suggest replacing atom       61 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31154 E=     -118.8746570473 steps=   76 RMS= 0.73305E-02                               t=     1891.2
guidesymcheck> suggest replacing atom       27 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31155 E=     -119.7224783873 steps=   47 RMS= 0.58551E-02                               t=     1891.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31156 E=    -120.196783280428     steps=   87 RMS= 0.75173E-02 Markov E=    -120.110086623719     t=     1891.3
guidesymopt> initial guidesym value for identity orientation=    -19.77403843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75652037    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65192468     iterations=    10 aa     0.384188        -1.51821       -0.705369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05424582     iterations=    12 aa     -1.28929        0.994078         1.68944    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96950839     iterations=    14 aa      1.52613        0.653926        0.889992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47654959     iterations=    13 aa     0.992890       -0.333524        -2.01768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85408792     iterations=    25 aa      1.03385        -1.75812       -0.999660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02464300     iterations=     6 aa     0.117496        -2.72157        0.552293    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46384093     iterations=     7 aa    -0.798165         2.28875       -0.784749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90523597     iterations=     9 aa      2.65989         1.35219        0.349828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06067117     iterations=    11 aa    -0.319457         1.14576       -0.839212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04614432     iterations=    13 aa    -0.456505        0.361095        -2.64056    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90523597     iterations=    19 aa     0.418557        -2.92006       -0.304723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96952027     iterations=    13 aa     0.153715       -0.217005E-01     2.39992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06260092     iterations=     8 aa      1.19009         1.64127         1.01694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05376565     iterations=     8 aa     -1.49828        -1.50791       -0.650213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62973297     iterations=    11 aa     -1.25931        0.114686         2.50935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96952027     iterations=     7 aa     0.921716         2.89336       -0.937467E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47654959     iterations=     8 aa     0.993471       -0.359948        -2.05997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85408792     iterations=    10 aa     -1.02107        -1.08144         1.85483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93887925     iterations=    12 aa     -1.62131         1.64107        -1.86352    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75652037     iterations=    23 aa     0.188714         2.18117        0.898091    
guidesymopt> BEST orientation guidesym value     -20.75652037     for aa     0.1887135173         2.181165445        0.8980913868     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1967833     RMS=    0.7517326401E-02
guidesymcheck> mean and sd:         0.4498871833        0.4701549374 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.8852093956        1.8852093956       -3.2113657353
      36        3.0561395813        3.0561395813       -3.4135090249
guidesymcheck> suggest replacing atom       36 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31157 E=     -119.3449393651 steps=   51 RMS= 0.73215E-02                               t=     1891.3
guidesymcheck> suggest replacing atom       29 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31158 E=     -119.2793693847 steps=   59 RMS= 0.64904E-02                               t=     1891.4
guidesymcheck> mean and sd:         0.4886392228        0.5337217156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        3.3276806494        3.5730733551       -2.9675774568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31159 E=    -119.095091717410     steps=  127 RMS= 0.48343E-02 Markov E=    -120.196783280428     t=     1891.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31160 E=    -119.129398786848     steps=  127 RMS= 0.57434E-02 Markov E=    -120.196783280428     t=     1891.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31161 E=    -120.195335112922     steps=  207 RMS= 0.70783E-02 Markov E=    -120.196783280428     t=     1891.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31162 E=    -119.625756133006     steps=   75 RMS= 0.77939E-02 Markov E=    -120.195335112922     t=     1891.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31163 E=    -119.361634757995     steps=  107 RMS= 0.76013E-02 Markov E=    -120.195335112922     t=     1891.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31164 E=    -120.095541965401     steps=  102 RMS= 0.76999E-02 Markov E=    -120.195335112922     t=     1891.8
guidesymopt> initial guidesym value for identity orientation=    -19.96478357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56439966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95181076     iterations=    12 aa     0.301742         1.32644       -0.721323    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61543470     iterations=    22 aa      1.96953         1.20294       -0.242218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59216293     iterations=     7 aa    -0.353647         2.26562         1.09633    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03698774     iterations=     7 aa     -2.75149        0.261854        0.162531E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61543470     iterations=    30 aa    -0.950012        0.736105        -2.64847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27268623     iterations=    13 aa     -1.24701        0.750438         2.19249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46340967     iterations=    13 aa    -0.285429        -2.23360        0.604313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59959361     iterations=     8 aa     -1.64771        -2.11228        -1.39187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82493802     iterations=    10 aa      1.36569       -0.106884         2.39181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56439966     iterations=    10 aa     0.753444       -0.461576       -0.237529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59216293     iterations=    16 aa    -0.836115         2.24961         1.28862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56439966     iterations=     6 aa     0.590915       -0.690576       -0.821733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49817960     iterations=    18 aa    -0.773496         2.06218       -0.612936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93977418     iterations=     6 aa     0.981267       -0.670771        -1.66418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02138918     iterations=     8 aa     -1.06028        0.481925       -0.372698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11653399     iterations=    13 aa      1.72478         2.02519        0.758489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49817960     iterations=    15 aa     -2.22597       -0.936622         1.16833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27268623     iterations=     7 aa    -0.905655        0.957309         1.74606    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39308447     iterations=    13 aa     0.688885        0.838457        0.198674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59959361     iterations=    13 aa    -0.636904E-01    -2.32440       -0.877119    
guidesymopt> BEST orientation guidesym value     -20.61543470     for aa    -0.9500116402        0.7361045511        -2.648471632     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0955420     RMS=    0.7699896854E-02
guidesymcheck> mean and sd:         0.4819230583        0.3256191738 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.4694040634        1.4694040634       -3.5900371571
      27        1.5101732997        1.5101732997       -3.4428423021
guidesymcheck> suggest replacing atom       27 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31165 E=     -118.6629996712 steps=   85 RMS= 0.69715E-02                               t=     1891.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31166 E=     -119.4709667468 steps=  174 RMS= 0.69820E-02                               t=     1892.0
guidesymcheck> mean and sd:         0.4980404750        0.3695232164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1242444158        2.8796099360       -2.8799603742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31167 E=    -119.458511746369     steps=   78 RMS= 0.68479E-02 Markov E=    -120.095541965401     t=     1892.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31168 E=    -119.939029983817     steps=  128 RMS= 0.73856E-02 Markov E=    -120.095541965401     t=     1892.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31169 E=    -119.845622741324     steps=   92 RMS= 0.50565E-02 Markov E=    -120.095541965401     t=     1892.1
guidesymopt> initial guidesym value for identity orientation=    -19.77103066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29760472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59565325     iterations=    18 aa     0.992474       -0.757009E-01     1.10122    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22339436     iterations=     8 aa      1.61813         1.91199        0.333040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92112359     iterations=    11 aa    -0.529693        -1.50411       -0.863327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59565325     iterations=    14 aa    -0.550900        -1.14227        -2.43179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84498293     iterations=    22 aa     0.653651       -0.311716        -3.77748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41202637     iterations=    13 aa    -0.433025         2.49525        0.892842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33200081     iterations=    12 aa     0.759234        0.812647        0.135447    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59565325     iterations=     9 aa     0.426889       -0.871099       -0.815362    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01004448     iterations=     9 aa     -1.56551        -1.06790       -0.672093    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59565325     iterations=    16 aa     -2.16135        -1.38511         1.23594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80789451     iterations=    15 aa      1.33725         2.84995       -0.808951E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80764379     iterations=    10 aa    -0.143105        -2.06812        -1.74832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29760472     iterations=    16 aa     -1.53757        -2.24978         1.31845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38707146     iterations=    20 aa    -0.709831        0.678372        0.406219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84498293     iterations=    15 aa      2.39409        -1.68665        0.454456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38707146     iterations=    19 aa      2.24261       -0.512349        0.838850    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59565325     iterations=    14 aa     -2.28310        0.132668        0.671384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38707146     iterations=    13 aa    -0.888338        0.482932        0.891074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38707146     iterations=    22 aa      2.22264       -0.561112        0.815733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15426081     iterations=     8 aa     -1.00276       -0.136849         1.49639    
guidesymopt> BEST orientation guidesym value     -20.59565325     for aa     0.9924738160       -0.7570088226E-01     1.101216641     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8456227     RMS=    0.5056497411E-02
guidesymcheck> mean and sd:         0.4230563123        0.2555060269 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4624058922        0.3087376120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4241556710        1.6179679553       -3.4841618665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31170 E=    -119.456123753556     steps=  157 RMS= 0.63289E-02 Markov E=    -119.845622741324     t=     1892.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31171 E=    -119.651600531973     steps=  109 RMS= 0.75447E-02 Markov E=    -119.845622741324     t=     1892.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31172 E=    -119.768265689634     steps=  115 RMS= 0.67905E-02 Markov E=    -119.845622741324     t=     1892.4
guidesymopt> initial guidesym value for identity orientation=    -19.97018119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05683143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83428967     iterations=    11 aa    -0.362435        -1.59925       -0.513161E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18987811     iterations=    10 aa    -0.154752         2.67302        0.692120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62374632     iterations=     7 aa    -0.507082       -0.822476E-01    0.556742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66010035     iterations=     6 aa     -1.58111        0.632040E-02     1.02745    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24634054     iterations=    11 aa      2.02668        -1.20476        0.611234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86768719     iterations=     9 aa      3.04551        0.198121        0.461995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01906078     iterations=     9 aa     0.292225         1.01405        -1.91319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73353799     iterations=     7 aa     0.157223         1.19906        -2.32086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16947221     iterations=     9 aa    -0.802217       -0.433087       -0.435302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74927352     iterations=    10 aa     -1.42899       -0.671411         1.25219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90881740     iterations=    12 aa     -1.24013        0.219980       -0.509468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77240012     iterations=    20 aa     -2.35393        -1.64742        0.444172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01348433     iterations=    12 aa     -2.20769        -1.46434         1.72745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74927352     iterations=    10 aa     -1.17102        -1.33728         1.86572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90881740     iterations=    10 aa      1.07867         1.80103         1.19000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90881740     iterations=     8 aa     -1.22563        0.338965       -0.671981    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.26761717     iterations=     7 aa    -0.165601E-02    -1.07509        -1.56480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90900600     iterations=    12 aa    -0.773364        -1.55581       -0.966292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83998015     iterations=    15 aa    -0.901902         1.70161         1.30639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62374632     iterations=    15 aa     0.816147        -2.74162       -0.678641    
guidesymopt> BEST orientation guidesym value     -20.26761717     for aa    -0.1656007996E-02    -1.075089000        -1.564801383     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7682657     RMS=    0.6790452357E-02
guidesymcheck> mean and sd:         0.5060192422        0.3901855442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.3688507081        2.3688507081       -3.6803548713
guidesymcheck> mean and sd:         0.5356644671        0.4303274196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.5243439693        2.8687997096       -3.7035330833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31173 E=    -118.552206391480     steps=   86 RMS= 0.49459E-02 Markov E=    -119.768265689634     t=     1892.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31174 E=    -120.639107146055     steps=  129 RMS= 0.67448E-02 Markov E=    -119.768265689634     t=     1892.5
guidesymopt> initial guidesym value for identity orientation=    -19.77102813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33581358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85558380     iterations=     8 aa      1.55926        0.176979        0.208806E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28105668     iterations=    12 aa     0.542908       -0.854733        -1.14443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94355768     iterations=     8 aa    -0.287777E-01    -2.54673        -1.01312    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47551904     iterations=    19 aa     0.917686         2.05932        0.422046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01765546     iterations=    10 aa     0.404152         1.75641        -2.09473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79370172     iterations=    14 aa     0.906966         1.29434       -0.398939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33581358     iterations=    14 aa    -0.539309         1.24490         2.18555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94355768     iterations=     9 aa    -0.280261        0.890259        -1.40516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33581358     iterations=     8 aa     -1.85779       -0.969431       -0.315556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30485457     iterations=    16 aa     -1.31171         1.75898       -0.192104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66595159     iterations=    15 aa     -1.34132        -2.21512       -0.282890E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06437229     iterations=    14 aa      2.28333         1.12368         1.46528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06614983     iterations=    19 aa     -1.22332        -1.14846         2.73275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06614983     iterations=    14 aa    -0.493395        -2.19672        -1.11274    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.47551904     iterations=    17 aa      2.20430        -1.48394        -1.28759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28105668     iterations=    20 aa     -2.21090        0.113750        0.371203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12268746     iterations=    13 aa    -0.206114        0.814217       -0.511779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57888199     iterations=     9 aa     -1.92665        -1.68868        0.104790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01765546     iterations=     8 aa      1.79423        0.663296         1.17498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65397074     iterations=     9 aa      1.34538        0.535313        0.845056    
guidesymopt> BEST orientation guidesym value     -20.47551904     for aa      2.204302035        -1.483935477        -1.287586197     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6391071     RMS=    0.6744767135E-02
guidesymcheck> mean and sd:         0.4599376575        0.3676695029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8738697950        1.8738697950       -3.3370124965
guidesymcheck> mean and sd:         0.4505781341        0.3606574095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5404329819        1.9131896987       -3.6093843828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31175 E=    -119.581555576967     steps=  198 RMS= 0.48967E-02 Markov E=    -120.639107146055     t=     1892.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31176 E=    -119.543174116862     steps=  151 RMS= 0.65694E-02 Markov E=    -120.639107146055     t=     1892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31177 E=    -119.848047037578     steps=  175 RMS= 0.74192E-02 Markov E=    -120.639107146055     t=     1892.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31178 E=    -119.752287688931     steps=  109 RMS= 0.60014E-02 Markov E=    -120.639107146055     t=     1892.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31179 E=    -119.285717016153     steps=   81 RMS= 0.55918E-02 Markov E=    -120.639107146055     t=     1893.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31180 E=    -120.252638736786     steps=  171 RMS= 0.64292E-02 Markov E=    -120.639107146055     t=     1893.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31181 E=    -118.548816147793     steps=   81 RMS= 0.68387E-02 Markov E=    -120.639107146055     t=     1893.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31182 E=    -120.172874084207     steps=  134 RMS= 0.67284E-02 Markov E=    -120.639107146055     t=     1893.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31183 E=    -120.638813355084     steps=   87 RMS= 0.61315E-02 Markov E=    -120.639107146055     t=     1893.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31184 E=    -120.344116539938     steps=   96 RMS= 0.74847E-02 Markov E=    -120.638813355084     t=     1893.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31185 E=    -119.664995805672     steps=  117 RMS= 0.69462E-02 Markov E=    -120.638813355084     t=     1893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31186 E=    -118.270267424361     steps=   98 RMS= 0.55188E-02 Markov E=    -120.638813355084     t=     1893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31187 E=    -120.214146272291     steps=  122 RMS= 0.76076E-02 Markov E=    -120.638813355084     t=     1893.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31188 E=    -120.382638716054     steps=  122 RMS= 0.79655E-02 Markov E=    -120.638813355084     t=     1893.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.94671688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58934964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29397835     iterations=     8 aa      1.84742       -0.822121       -0.818538    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68505102     iterations=     8 aa    -0.754137        -1.42801        0.444138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03030775     iterations=    15 aa    -0.152335         1.75974       -0.291066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15037517     iterations=     9 aa     0.154243       -0.501508        -2.34375    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68505102     iterations=     7 aa     0.281863         1.59810        0.937278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03450585     iterations=     7 aa     0.461998         2.07108         2.19843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22010739     iterations=    10 aa     0.120742         1.55255        -1.86286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32083517     iterations=     8 aa     0.338977       -0.196389        -2.45398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02189665     iterations=     9 aa     -2.56743         1.67586        0.160526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65457698     iterations=     9 aa     -2.05629       -0.218971       -0.724386    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56960762     iterations=    12 aa     -1.93950        0.491540        -1.39808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26402883     iterations=    19 aa    -0.748834        -1.38275       -0.571409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58934964     iterations=     7 aa    -0.194561        -1.16086        -1.61670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34862004     iterations=    15 aa      1.30669        0.438726       -0.345829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13509552     iterations=    11 aa     0.471601        -1.22749        0.878339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28050871     iterations=     9 aa     0.178101E-02    -1.84316         2.42868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08784545     iterations=    11 aa     -1.25417         1.95358        0.280694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12813173     iterations=    10 aa      2.10906       -0.328175       -0.873010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09361403     iterations=     9 aa     0.409855         1.46864        -1.00783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27319330     iterations=     6 aa      1.00838       -0.163915        0.187128    
guidesymopt> BEST orientation guidesym value     -20.68505102     for aa    -0.7541366167        -1.428014399        0.4441382574     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3826387     RMS=    0.7965494227E-02
guidesymcheck> mean and sd:         0.5741887654        0.6069225061 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5543344872        0.6293608928 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        2.5974065822        4.5016252673       -3.4118679368
      29        2.8027346334        4.7207260015       -2.8363850110
guidesymcheck> suggest replacing atom       29 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31189 E=     -119.6668174320 steps=   66 RMS= 0.74976E-02                               t=     1893.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31190 E=     -119.6016175897 steps=   87 RMS= 0.78496E-02                               t=     1893.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31191 E=    -118.722705322508     steps=  135 RMS= 0.64640E-02 Markov E=    -120.382638716054     t=     1893.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31192 E=    -120.193549098844     steps=   71 RMS= 0.64904E-02 Markov E=    -120.382638716054     t=     1893.8
guidesymopt> initial guidesym value for identity orientation=    -19.97937743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43286454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16425393     iterations=    15 aa    -0.995551E-01     1.60623        0.269686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42980604     iterations=    19 aa    -0.826657         1.25937        -1.91551    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50400117     iterations=    16 aa      1.57735         3.03535         1.06465    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23774145     iterations=    14 aa     -3.10859        0.861364         1.38946    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23774145     iterations=    17 aa     0.569174         2.22808        0.489342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49187816     iterations=    10 aa     -1.68140        -2.02352        -1.18252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25012090     iterations=    14 aa      1.30613       -0.776723         1.21939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25012090     iterations=    10 aa    -0.647485        -1.36997        -1.19822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14630827     iterations=     8 aa      1.92142       -0.136067        0.636833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06050185     iterations=    18 aa     -1.41399         1.83747        0.534148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25012090     iterations=     8 aa     0.729493        -1.21291        0.417473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56653472     iterations=     9 aa     -1.69894         1.99320        -1.69448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34538050     iterations=     9 aa     0.428728        -1.12064        -1.64443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42980604     iterations=     8 aa      1.57529        -1.35630        -1.11656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20575928     iterations=     9 aa     -1.00214        -2.05218        -1.43302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94110257     iterations=    10 aa      2.96824       -0.365722        0.340364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17536276     iterations=     9 aa     -1.39691         1.09983         1.39401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34538050     iterations=    13 aa     -1.57602         1.44553       -0.545112    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23774145     iterations=     8 aa    -0.152971E-01     2.36825        0.743797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16425393     iterations=    11 aa     0.662814        -1.45838        0.848323    
guidesymopt> BEST orientation guidesym value     -21.23774145     for aa    -0.1529705396E-01     2.368254439        0.7437970311     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1935491     RMS=    0.6490350016E-02
guidesymcheck> mean and sd:         0.3829168452        0.3244264758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7604940978        1.7604940978       -3.4659766900
guidesymcheck> mean and sd:         0.3692945128        0.3197346677 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3624478921        1.7947863460       -3.6755767019
      38        1.7411653614        1.7582163002       -2.9916039731
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31193 E=     -120.4002792790 steps=   67 RMS= 0.61869E-02                               t=     1893.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31194 E=     -120.0601131174 steps=  177 RMS= 0.53007E-02                               t=     1894.0
guidesymcheck> new minimum improves the energy from     -120.1935491     to     -120.4002793    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31195 E=    -120.399687837812     steps=   56 RMS= 0.64510E-02 Markov E=    -120.400279278995     t=     1894.0
guidesymopt> initial guidesym value for identity orientation=    -19.81948779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50495149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95820180     iterations=    11 aa      1.54690        -2.12766         1.02011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03978808     iterations=    16 aa      2.46023       -0.935291E-01    -1.74849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49780232     iterations=    15 aa    -0.936975       -0.833320        0.937104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03978808     iterations=    10 aa      1.29951         1.49169       -0.766747    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51217014     iterations=     8 aa    -0.962535        -2.57834        0.313192    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95696450     iterations=    19 aa    -0.481929       -0.788846        0.304517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10993957     iterations=     9 aa     -2.97584       -0.244706         1.12917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02441493     iterations=    19 aa     -1.24953         1.93658        0.408296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02441493     iterations=     9 aa      2.05107         1.52219        -1.06630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56428204     iterations=    12 aa      1.15433        0.205976       -0.954756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02441493     iterations=    13 aa     -2.67271        0.164325         1.20850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22169773     iterations=     8 aa     -2.06160        0.511673         2.07622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03978808     iterations=     9 aa    -0.308138        -1.20360       -0.186930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22719324     iterations=    18 aa    -0.742757        0.904925        -2.51004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14456654     iterations=    13 aa     -1.96926        -1.27267        -1.13801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46926766     iterations=    20 aa     0.274420        -1.16391        -1.84882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22719324     iterations=     8 aa      1.72141         1.52167        0.250731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14456654     iterations=    12 aa     0.874951        0.774882        -1.54399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42269687     iterations=    12 aa    -0.182536        0.722039       -0.858081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45337236     iterations=    20 aa      1.11069        0.822326         2.02338    
guidesymopt> BEST orientation guidesym value     -20.95696450     for aa    -0.4819291882       -0.7888463861        0.3045165051     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3996878     RMS=    0.6451027757E-02
guidesymcheck> mean and sd:         0.3741375055        0.2704352941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3807863779        1.3807863779       -3.4915389304
guidesymcheck> mean and sd:         0.4060196591        0.3378921956 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.5102509550        2.3386838418       -3.1826141141
      58        1.7525915702        3.1333779481       -3.4915389304
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31196 E=     -119.3386222821 steps=   85 RMS= 0.65651E-02                               t=     1894.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31197 E=     -119.8353414940 steps=   59 RMS= 0.70647E-02                               t=     1894.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31198 E=    -119.738419558027     steps=  165 RMS= 0.66758E-02 Markov E=    -120.399687837812     t=     1894.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31199 E=    -120.215501942022     steps=   59 RMS= 0.72838E-02 Markov E=    -120.399687837812     t=     1894.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31200 E=    -118.993887344127     steps=  105 RMS= 0.64971E-02 Markov E=    -120.399687837812     t=     1894.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31201 E=    -119.935503470450     steps=   95 RMS= 0.62861E-02 Markov E=    -120.399687837812     t=     1894.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31202 E=    -119.520650069350     steps=  104 RMS= 0.60336E-02 Markov E=    -120.399687837812     t=     1894.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31203 E=    -120.036273945805     steps=   65 RMS= 0.68997E-02 Markov E=    -120.399687837812     t=     1894.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31204 E=    -120.070352598322     steps=   65 RMS= 0.77305E-02 Markov E=    -120.399687837812     t=     1894.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31205 E=    -119.616426241148     steps=  116 RMS= 0.74553E-02 Markov E=    -120.399687837812     t=     1894.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31206 E=    -120.377868419785     steps=  147 RMS= 0.78770E-02 Markov E=    -120.399687837812     t=     1894.7
guidesymopt> initial guidesym value for identity orientation=    -20.15315862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90394444    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35684221     iterations=     8 aa      2.34937        -1.29328        -1.29108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91390898     iterations=    11 aa    -0.819205        0.271146        0.557222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59511759     iterations=     8 aa     -1.64115         1.46690        0.205679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43798170     iterations=    12 aa     -1.80027         1.03873        -1.87740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50257656     iterations=    18 aa     0.581740        -2.51300        0.511169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46198965     iterations=     7 aa     0.266333        0.462322        0.865669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50257656     iterations=     8 aa    -0.267221        0.660534         1.53157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65421816     iterations=     6 aa     0.615818        0.541853       -0.575822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91390898     iterations=    19 aa    -0.251113        0.880640        -1.26512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38854067     iterations=    15 aa     -2.01765        0.269301         1.29534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36976944     iterations=     8 aa    -0.206116        0.100611         2.26706    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35684221     iterations=    14 aa      2.30546        0.411297       -0.741574    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35684221     iterations=    11 aa    -0.421619         2.36502        0.898549    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35684221     iterations=    10 aa      1.06653        -3.15470        -1.38885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91390898     iterations=    16 aa      1.64924         2.34108         1.29762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30644071     iterations=     8 aa     0.413721        -2.24612        0.420529    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35684221     iterations=    13 aa    -0.130368E-01   -0.980601         1.25584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90394444     iterations=    14 aa     0.923178        0.647185       -0.342348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46929726     iterations=    18 aa     0.143978         1.49204       -0.676546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46984740     iterations=    11 aa      2.73280       -0.786270       -0.277432    
guidesymopt> BEST orientation guidesym value     -21.35684221     for aa      2.349370315        -1.293284805        -1.291078088     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3778684     RMS=    0.7876961419E-02
guidesymcheck> mean and sd:         0.3544868364        0.2715553164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4750143296        1.4750143296       -3.1456858685
guidesymcheck> mean and sd:         0.3374090223        0.2429766616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4565994438        2.9316137734       -3.1456858685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31207 E=    -120.661026719270     steps=   73 RMS= 0.61237E-02 Markov E=    -120.377868419785     t=     1894.8
guidesymopt> initial guidesym value for identity orientation=    -20.15958414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14531205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02848166     iterations=     9 aa     0.200810         1.19788         1.12093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14531205     iterations=    16 aa     0.626574        -1.00902         2.32431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44363024     iterations=     8 aa     0.959542        -1.36561        0.178968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52121567     iterations=    13 aa      3.32596        0.367929E-01   -0.302407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46297962     iterations=    11 aa     0.413994       -0.255524        -1.18481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02848166     iterations=    10 aa     -1.94936       -0.628934       -0.581800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51270195     iterations=     8 aa      1.94236       -0.972754        0.785844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48103353     iterations=     7 aa     -1.06774       -0.823203        0.844562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78550354     iterations=    11 aa    -0.782380        0.330803        0.438155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62367113     iterations=     7 aa     -1.09917         1.52246         2.25455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51401716     iterations=    10 aa     0.437828E-01    0.295450         2.16068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61527835     iterations=     9 aa     0.276002E-01    -1.48106       -0.637938E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52121567     iterations=     9 aa     0.203934       -0.174682        0.379645E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51270195     iterations=     8 aa     0.844436        -1.89185       -0.370347E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51270195     iterations=    11 aa     -2.30945        -1.29836        -1.56723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19626342     iterations=    13 aa    -0.974714        0.311640       -0.657248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60529952     iterations=    11 aa    -0.697310        -1.01010        -2.28883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78550354     iterations=     5 aa      2.29619       -0.456628        0.443594    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52121567     iterations=    11 aa    -0.667935         2.83569       -0.226083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43421923     iterations=     9 aa      1.92090        0.824909         1.22422    
guidesymopt> BEST orientation guidesym value     -21.14531205     for aa     0.6265740812        -1.009016825         2.324305992     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6610267     RMS=    0.6123712065E-02
guidesymcheck> mean and sd:         0.3980540916        0.2692654903 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3073082843        1.3073082843       -3.0944230195
guidesymcheck> mean and sd:         0.3945657433        0.2705340108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.3440724966        2.6513807809       -3.0944230195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31208 E=    -120.608372828068     steps=   83 RMS= 0.71163E-02 Markov E=    -120.661026719270     t=     1894.8
guidesymopt> initial guidesym value for identity orientation=    -20.29990823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66222281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64404638     iterations=    12 aa    -0.540514         1.69740        0.238247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64404638     iterations=    21 aa     0.932472         1.62971       -0.940544    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90899663     iterations=    11 aa    -0.215127E-02     1.31825         1.65770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45431094     iterations=    12 aa     0.663429         1.56949        -2.32146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03673015     iterations=    13 aa    -0.981423         1.08191        -3.09176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45431094     iterations=     7 aa     -1.25571        0.245295        0.636970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73422076     iterations=     9 aa    -0.976331        0.250408        0.765124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73422076     iterations=    16 aa      2.01152         1.66152         1.36186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73422076     iterations=    12 aa    -0.672026        0.719250       -0.277201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94039094     iterations=     8 aa      1.28114       -0.402698E-01    -1.43125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94039094     iterations=    11 aa     -1.82071         1.93909        -1.73607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42845097     iterations=    21 aa    -0.804550        -1.65648       -0.825106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40715192     iterations=     9 aa      1.31278        0.208597       -0.123140    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03673015     iterations=    12 aa      1.32590        -2.97512        -1.35526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52474679     iterations=    17 aa     -2.34108       -0.483203        0.672257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49296147     iterations=    14 aa    -0.195152         2.37366         1.85924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57628002     iterations=    14 aa    -0.953716        0.566829         1.03413    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03673015     iterations=    12 aa     -1.06050        0.533925        -2.48485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65381509     iterations=    16 aa    -0.849666       -0.514646E-01     1.32574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62811385     iterations=     9 aa    -0.743633        0.864384         2.35973    
guidesymopt> BEST orientation guidesym value     -21.03673015     for aa      1.325898433        -2.975116335        -1.355255740     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6083728     RMS=    0.7116255089E-02
guidesymcheck> mean and sd:         0.4468707866        0.3696554981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.3140189839        2.3140189839       -3.1229927057
guidesymcheck> mean and sd:         0.4400633413        0.3342584643 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.5460134981        3.8600324820       -3.1229927057
       9        1.5673064167        2.4577034137       -3.0099326885
guidesymcheck> suggest replacing atom        9 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31209 E=     -119.3998757232 steps=   45 RMS= 0.65039E-02                               t=     1894.9
guidesymcheck> suggest replacing atom       29 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31210 E=     -120.3196180695 steps=   79 RMS= 0.73771E-02                               t=     1894.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31211 E=    -119.657293112946     steps=   67 RMS= 0.72453E-02 Markov E=    -120.608372828068     t=     1895.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31212 E=    -119.683008357079     steps=  113 RMS= 0.65266E-02 Markov E=    -120.608372828068     t=     1895.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31213 E=    -120.610653834886     steps=   60 RMS= 0.58391E-02 Markov E=    -120.608372828068     t=     1895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31214 E=    -120.609937208957     steps=   44 RMS= 0.76690E-02 Markov E=    -120.610653834886     t=     1895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31215 E=    -120.681172918711     steps=   92 RMS= 0.72634E-02 Markov E=    -120.609937208957     t=     1895.1
guidesymopt> initial guidesym value for identity orientation=    -20.20741041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70220989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68473459     iterations=    13 aa      1.28017        -1.77303       -0.348931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58602201     iterations=    10 aa     0.404491        -2.45979       -0.724878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54431292     iterations=    28 aa      2.54254       -0.678040        0.707539    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03875202     iterations=    14 aa     -1.07753        0.245448        -2.10372    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03875202     iterations=    10 aa     0.334354       -0.986241         1.80546    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03875202     iterations=    13 aa    -0.975517       -0.133360        -1.45420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85766924     iterations=    11 aa    -0.401835        -1.05346        -2.07432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54811717     iterations=    11 aa    -0.532704        -1.33498       -0.882736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63440682     iterations=     8 aa     0.200006       -0.257369        -2.47789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63440682     iterations=     8 aa     0.561242         3.19460       -0.352865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88061287     iterations=    19 aa     0.238566         1.21729         1.16839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45237022     iterations=     5 aa     0.121812       -0.267094        -1.01506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30075812     iterations=     7 aa     -1.29943        0.423305        0.293835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68473459     iterations=    14 aa     -1.02133        0.838205E-01     1.02270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32069927     iterations=     8 aa      1.63824       -0.682039         1.06061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52684859     iterations=    25 aa    -0.570260E-02     1.06103        0.989723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29077868     iterations=     6 aa     -2.20698         1.74345        0.623931    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03875202     iterations=    18 aa    -0.731643E-01     2.35270        0.709329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85766924     iterations=    13 aa      1.12700         2.31618        -1.19129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54431292     iterations=    36 aa      2.03664        -1.49539        0.431282    
guidesymopt> BEST orientation guidesym value     -21.03875202     for aa    -0.9755173546       -0.1333602694        -1.454199128     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6811729     RMS=    0.7263410634E-02
guidesymcheck> mean and sd:         0.4510649228        0.3552244884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7636828319        1.7636828319       -3.4598431623
guidesymcheck> mean and sd:         0.4572202208        0.3701401406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.1514045623        3.4146241853       -3.2224508991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31216 E=    -120.527580992475     steps=  102 RMS= 0.65989E-02 Markov E=    -120.681172918711     t=     1895.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31217 E=    -120.678369700216     steps=   55 RMS= 0.77984E-02 Markov E=    -120.681172918711     t=     1895.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31218 E=    -120.146834655253     steps=  143 RMS= 0.76336E-02 Markov E=    -120.678369700216     t=     1895.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31219 E=    -120.168886629417     steps=  141 RMS= 0.70774E-02 Markov E=    -120.678369700216     t=     1895.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31220 E=    -120.681040321047     steps=   69 RMS= 0.70436E-02 Markov E=    -120.678369700216     t=     1895.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31221 E=    -120.604795022131     steps=   75 RMS= 0.69376E-02 Markov E=    -120.681040321047     t=     1895.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31222 E=    -119.762909342121     steps=  142 RMS= 0.66848E-02 Markov E=    -120.681040321047     t=     1895.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31223 E=    -119.270915013472     steps=  115 RMS= 0.78683E-02 Markov E=    -120.681040321047     t=     1895.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31224 E=    -119.338904241755     steps=   91 RMS= 0.51528E-02 Markov E=    -120.681040321047     t=     1895.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31225 E=    -120.780951838949     steps=   72 RMS= 0.49010E-02 Markov E=    -120.681040321047     t=     1895.8
guidesymopt> initial guidesym value for identity orientation=    -20.26814480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16093869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71633446     iterations=     9 aa    -0.989692       -0.325630         1.56419    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16093869     iterations=    14 aa     -1.04045       -0.186637E-03    -1.75210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71633446     iterations=    13 aa    -0.934748        0.157210        0.677303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28735251     iterations=     6 aa     0.549857E-01     2.98223        0.421859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58021703     iterations=    10 aa     -1.64932        -1.41757       -0.386454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45233145     iterations=     6 aa     0.687765         1.71246       -0.759885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74923930     iterations=    11 aa      1.09061        0.443083       -0.564050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53417379     iterations=     7 aa     0.794881         1.49875        -1.43012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75045375     iterations=    12 aa     -2.17578       -0.376709        0.648107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34146609     iterations=    12 aa     -1.44381        0.429426       -0.896410    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16093869     iterations=     8 aa    -0.729670         2.32557        0.940011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45233145     iterations=     8 aa      1.67576         1.22070        -1.49108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79989986     iterations=     8 aa    -0.330006         2.27199       -0.708339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74923930     iterations=     7 aa     0.681991        0.950204        0.430515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29719600     iterations=    15 aa     0.526812        -2.88217        0.384031E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28735251     iterations=     9 aa      2.28849        -1.90109       -0.414605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79989986     iterations=     7 aa      1.04641        0.820525         2.58862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16694493     iterations=     9 aa     -2.83381        0.122188       -0.856891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75045375     iterations=    10 aa    -0.319571E-01     2.46257        -1.24635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71633446     iterations=    16 aa      2.23644        0.877990        0.946813    
guidesymopt> BEST orientation guidesym value     -21.16093869     for aa    -0.7296697734         2.325570873        0.9400112245     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7809518     RMS=    0.4900984010E-02
guidesymcheck> mean and sd:         0.4258036622        0.3048860055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4027807111        1.4027807111       -3.5171227531
guidesymcheck> mean and sd:         0.4308366443        0.3421343464 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8606209752        3.2634016863       -3.5171227531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31226 E=    -118.772859239465     steps=  144 RMS= 0.75178E-02 Markov E=    -120.780951838949     t=     1895.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31227 E=    -120.520720722459     steps=   93 RMS= 0.79535E-02 Markov E=    -120.780951838949     t=     1895.9
guidesymopt> initial guidesym value for identity orientation=    -20.11654147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87409461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27738264     iterations=    17 aa     -2.00537         1.13417         1.40592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15085343     iterations=     7 aa      1.85098        -1.42902         1.09256    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16896292     iterations=     7 aa      1.02737        -1.57837        0.875320E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00683742     iterations=    14 aa     -2.09737         2.07254         1.09476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97975737     iterations=    11 aa     -1.81886        -1.91961       -0.334753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60700367     iterations=     8 aa     0.641997         1.26680        -2.72713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19613263     iterations=     9 aa     0.934300        -1.22841        -1.97650    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00683742     iterations=    10 aa     -3.20207        0.875246         1.07083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27278556     iterations=    12 aa    -0.463553        0.655094        0.243554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22725833     iterations=    12 aa    -0.522559         2.47902        -1.56078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27278556     iterations=     9 aa    -0.860983        0.234417         1.53923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08050075     iterations=     8 aa      1.43785         1.19774         1.24178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60700367     iterations=    11 aa     0.847533        -2.12683       -0.753658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30327651     iterations=    12 aa      2.56676        0.481228        0.947914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25352890     iterations=     9 aa     -1.29725        0.440396        0.168972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16896292     iterations=    17 aa      1.61576        -1.06431        0.644845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54847026     iterations=    11 aa     0.618551        0.982832        0.568373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60700367     iterations=    11 aa    -0.589730        0.791535       -0.779904    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19068565     iterations=    15 aa     -1.11921        0.557933        -2.55635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87473916     iterations=    12 aa     -1.15676         1.91912       -0.260441    
guidesymopt> BEST orientation guidesym value     -21.19068565     for aa     -1.119211394        0.5579330701        -2.556349543     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5207207     RMS=    0.7953477033E-02
guidesymcheck> mean and sd:         0.4419056130        0.3676400049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8675102329        1.8675102329       -3.1771994017
guidesymcheck> mean and sd:         0.4298935187        0.3179156638 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31228 E=    -120.638286993423     steps=   77 RMS= 0.69132E-02 Markov E=    -120.520720722459     t=     1896.0
guidesymopt> initial guidesym value for identity orientation=    -20.10228550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09604641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78971359     iterations=     8 aa     -2.10559        -1.15985         1.12915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78971359     iterations=    14 aa     -1.14756         1.87569       -0.554194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78971359     iterations=     8 aa     -2.12774        -1.08235         1.09919    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62976969     iterations=    13 aa    -0.905176        0.341333        0.242652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20295732     iterations=    11 aa     -2.42964       -0.820883E-01    0.286926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86042089     iterations=    10 aa     -1.10002         1.96412       -0.277650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30696953     iterations=     9 aa    -0.801596        0.965658       -0.158613E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39090277     iterations=     9 aa     0.102156       -0.227173        -1.18235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78971359     iterations=     9 aa    -0.581991         2.20949       -0.867867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17776757     iterations=    22 aa      2.73817        -1.41172        0.438675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17289573     iterations=     8 aa      2.27912         1.45010        -1.06476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62976969     iterations=     8 aa      2.19211       -0.265490        0.420078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64171528     iterations=     7 aa     -1.15023        -1.66803        0.350638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29804560     iterations=    17 aa    -0.184842         1.63388        -1.67220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78971359     iterations=    12 aa     -2.15964       -0.953591         1.04805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31108217     iterations=    10 aa    -0.127004E-01     1.94174        0.145440    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09604641     iterations=    17 aa    -0.788039        0.118938        -1.68469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30696953     iterations=    16 aa    -0.769711        0.991654       -0.725740E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13569193     iterations=     8 aa     0.283044        0.781737         1.31699    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03741263     iterations=     7 aa     0.291795        -2.10796        -1.99907    
guidesymopt> BEST orientation guidesym value     -21.09604641     for aa    -0.7601616926       -0.2007478018E-01    -1.350995110     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6382870     RMS=    0.6913179624E-02
guidesymcheck> mean and sd:         0.4122893598        0.2950022159 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4225383430        0.3114969372 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31229 E=    -118.878044387579     steps=  169 RMS= 0.78432E-02 Markov E=    -120.638286993423     t=     1896.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31230 E=    -119.850608826329     steps=  115 RMS= 0.74609E-02 Markov E=    -120.638286993423     t=     1896.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31231 E=    -119.211296873420     steps=  129 RMS= 0.72604E-02 Markov E=    -120.638286993423     t=     1896.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31232 E=    -119.805899748461     steps=   89 RMS= 0.78021E-02 Markov E=    -120.638286993423     t=     1896.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31233 E=    -120.397731135581     steps=  134 RMS= 0.53951E-02 Markov E=    -120.638286993423     t=     1896.4
guidesymopt> initial guidesym value for identity orientation=    -19.97689124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20717996    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41036627     iterations=    13 aa     -1.39688        -1.13573       -0.143086    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18714328     iterations=    15 aa    -0.607477        0.735878        0.783154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12476042     iterations=     9 aa    -0.742540        -1.64114        -1.29548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14430189     iterations=     9 aa     -1.46134       -0.242688        0.970334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30556340     iterations=     9 aa     -2.51604       -0.647513         1.98267    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20717996     iterations=    20 aa    -0.216174E-01   -0.784713         1.57303    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57604440     iterations=    17 aa      1.10320         1.98125        0.651434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34507986     iterations=     9 aa    -0.853800         1.31633         2.47313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09809964     iterations=    18 aa     -1.93653        0.812546       -0.502154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12476042     iterations=    11 aa     -1.07758         1.09714        0.536625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43345763     iterations=     7 aa      1.09419        0.259585        -1.18360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12317675     iterations=    10 aa     -1.29589        -1.12990        -1.22361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34507986     iterations=    12 aa      1.24211       -0.635583        -2.04474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12317675     iterations=    20 aa      2.31632       -0.443235        -2.34897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65905495     iterations=    15 aa      1.06592        0.198866         1.22145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43345763     iterations=    16 aa     0.570059        -2.22483         1.06967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06130070     iterations=    10 aa      1.58946        -1.47790       -0.769960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14430189     iterations=    19 aa     -1.45945       -0.342574         1.07644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12317675     iterations=     8 aa      2.09106       -0.357042         2.09797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55545790     iterations=     8 aa    -0.930402        -1.32740        -2.45578    
guidesymopt> BEST orientation guidesym value     -21.20717996     for aa     0.2891622473       -0.8401762688         2.246103962     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3977311     RMS=    0.5395090189E-02
guidesymcheck> mean and sd:         0.3874914529        0.2981791817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.3487373843        1.3487373843       -3.6671727911
guidesymcheck> mean and sd:         0.4072127434        0.3572737956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0544833854        2.6630852478       -3.4347252828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31234 E=    -119.834595205850     steps=   65 RMS= 0.72370E-02 Markov E=    -120.397731135581     t=     1896.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31235 E=    -120.368849072675     steps=   69 RMS= 0.72786E-02 Markov E=    -120.397731135581     t=     1896.5
guidesymopt> initial guidesym value for identity orientation=    -20.02381487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24530548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55780325     iterations=    22 aa      1.47149        -2.01069         1.39074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31790640     iterations=    10 aa    -0.593862         1.92876        -1.13588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02522961     iterations=     9 aa     0.474054       -0.967226         2.03552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12465522     iterations=    13 aa    -0.519554         2.92190       -0.256458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16000921     iterations=     9 aa     0.385911        -1.58877       -0.296806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15216085     iterations=    18 aa      1.53905         1.38700         1.58820    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24530548     iterations=    10 aa     -1.19840         2.51979        0.985509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00081130     iterations=    11 aa     -1.53713       -0.245090        0.321131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37621358     iterations=    14 aa     -1.10234       -0.341363         2.25382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25377509     iterations=    11 aa    -0.916794         1.40606        0.986835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92721323     iterations=    15 aa      2.71413       -0.678058        0.194219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25077777     iterations=    11 aa      1.59787         3.01619        0.984988E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24530548     iterations=     9 aa    -0.278715E-01   -0.784511         1.57185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25374273     iterations=    10 aa     0.955167E-01    -1.49051        0.392981E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47421506     iterations=    14 aa     -1.02411        -1.48211        0.250559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15917859     iterations=    10 aa     -1.43574       -0.313230         1.87065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02522961     iterations=    11 aa     0.229431       -0.973375         1.63058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68649182     iterations=    11 aa     -1.78468        0.908557        0.326408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10356279     iterations=     6 aa     0.833864       -0.872513        -1.47792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47421506     iterations=    25 aa     0.175341        -1.96695         1.20319    
guidesymopt> BEST orientation guidesym value     -21.24530548     for aa     -1.198400001         2.519786429        0.9855088070     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3688491     RMS=    0.7278574068E-02
guidesymcheck> mean and sd:         0.4167516210        0.3825171500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.2926564744        2.2926564744       -3.4565381557
guidesymcheck> mean and sd:         0.3988835634        0.3188012677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4340360947        1.9333417281       -3.6390521755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31236 E=    -120.368298106452     steps=   70 RMS= 0.69198E-02 Markov E=    -120.368849072675     t=     1896.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31237 E=    -120.288496575895     steps=  119 RMS= 0.57552E-02 Markov E=    -120.368298106452     t=     1896.7
guidesymopt> initial guidesym value for identity orientation=    -19.90180354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20153385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67309679     iterations=    18 aa     0.501596       -0.731483       -0.303886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90786646     iterations=    18 aa     0.302374         1.57455        -1.10889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64084032     iterations=    15 aa     -2.16122       -0.645608         1.23046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75120091     iterations=    11 aa     0.664233         2.26808        0.869123    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20153385     iterations=    13 aa      2.44776        0.441244       -0.460357    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20153385     iterations=    17 aa     0.766129         2.37451        0.489779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06373767     iterations=    15 aa     -2.38773       -0.887893       -0.404543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64458909     iterations=    16 aa     0.695417        -2.26348         1.36319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08173303     iterations=    18 aa      1.60269         1.30600        0.795896    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20153385     iterations=    10 aa    -0.332897         2.61557        0.820952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19394871     iterations=    17 aa      1.50085         3.08992        0.490073E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64458909     iterations=    12 aa     -1.60774        -1.23419       -0.475547E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42524643     iterations=     7 aa     0.769536        -2.09479       -0.259130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19394871     iterations=    17 aa     0.396424       -0.348166E-01    -2.58011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62465458     iterations=    12 aa     -2.23381       -0.841834         1.13073    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20153385     iterations=    13 aa     0.711980         2.39703        0.509111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15243168     iterations=     6 aa     0.528260         1.26805        -2.62110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26314624     iterations=     8 aa     -2.21739        0.352696        -2.26954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15243168     iterations=    12 aa    -0.822450        0.497942       -0.863242E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42524643     iterations=    12 aa     -2.44231        -1.47019        -1.41504    
guidesymopt> BEST orientation guidesym value     -21.20153385     for aa     0.7119801407         2.397025593        0.5091111856     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2884966     RMS=    0.5755177973E-02
guidesymcheck> mean and sd:         0.4035328136        0.3244735354 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4119477162        0.3271854692 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31238 E=    -119.281765572501     steps=   74 RMS= 0.62997E-02 Markov E=    -120.288496575895     t=     1896.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31239 E=    -120.288112723957     steps=   79 RMS= 0.76125E-02 Markov E=    -120.288496575895     t=     1896.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31240 E=    -120.138345418874     steps=  122 RMS= 0.72978E-02 Markov E=    -120.288112723957     t=     1896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31241 E=    -120.087404490798     steps=  103 RMS= 0.34676E-02 Markov E=    -120.288112723957     t=     1896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31242 E=    -120.023466343642     steps=   78 RMS= 0.72904E-02 Markov E=    -120.288112723957     t=     1897.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31243 E=    -120.288461627351     steps=   71 RMS= 0.48572E-02 Markov E=    -120.288112723957     t=     1897.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31244 E=    -120.287705454695     steps=   70 RMS= 0.58670E-02 Markov E=    -120.288461627351     t=     1897.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31245 E=    -119.638358478512     steps=  137 RMS= 0.77767E-02 Markov E=    -120.287705454695     t=     1897.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31246 E=    -119.668576910330     steps=   70 RMS= 0.66647E-02 Markov E=    -120.287705454695     t=     1897.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31247 E=    -119.644780037032     steps=   64 RMS= 0.77915E-02 Markov E=    -120.287705454695     t=     1897.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31248 E=    -119.590921577654     steps=   86 RMS= 0.62256E-02 Markov E=    -120.287705454695     t=     1897.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31249 E=    -119.423104936020     steps=   79 RMS= 0.75265E-02 Markov E=    -120.287705454695     t=     1897.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31250 E=    -120.288276449628     steps=   68 RMS= 0.73415E-02 Markov E=    -120.287705454695     t=     1897.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31251 E=    -120.287469410000     steps=   66 RMS= 0.69580E-02 Markov E=    -120.288276449628     t=     1897.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31252 E=    -119.596017286412     steps=   74 RMS= 0.74377E-02 Markov E=    -120.287469410000     t=     1897.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31253 E=    -118.908005654034     steps=   78 RMS= 0.71228E-02 Markov E=    -120.287469410000     t=     1897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31254 E=    -119.175980491574     steps=  121 RMS= 0.78350E-02 Markov E=    -120.287469410000     t=     1897.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31255 E=    -119.801798053604     steps=   94 RMS= 0.74273E-02 Markov E=    -120.287469410000     t=     1897.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31256 E=    -119.931431172591     steps=   93 RMS= 0.75918E-02 Markov E=    -120.287469410000     t=     1897.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31257 E=    -119.491675532924     steps=   74 RMS= 0.58326E-02 Markov E=    -120.287469410000     t=     1897.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31258 E=    -118.998816297142     steps=  121 RMS= 0.67287E-02 Markov E=    -120.287469410000     t=     1897.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31259 E=    -120.380110606172     steps=   60 RMS= 0.74147E-02 Markov E=    -120.287469410000     t=     1897.8
guidesymopt> initial guidesym value for identity orientation=    -20.03698304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12641542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44545667     iterations=    19 aa     0.886191E-01     1.19584        -2.03206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13270210     iterations=    10 aa     0.793323       -0.893821        0.718576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70913325     iterations=     9 aa     -1.72776         1.23858       -0.718477E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12641542     iterations=     7 aa      2.51956       -0.849452       -0.834743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62763037     iterations=    14 aa     -1.22214        -1.66166        0.209207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00381905     iterations=    10 aa     -1.23482         1.12995        -1.48991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15084794     iterations=    16 aa      1.99609        0.143438         1.85009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22550414     iterations=    13 aa      2.03465        -2.20663        0.342719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44545667     iterations=    15 aa      1.09483        -1.94192       -0.606971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92886069     iterations=    11 aa      1.34482         1.84436        0.209445E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42161929     iterations=    18 aa     0.198244         1.57584       -0.436103E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37928312     iterations=    13 aa     -1.72365         2.36069       -0.879863E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62763037     iterations=     9 aa     0.388523         1.04999        0.805259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17320109     iterations=    13 aa    -0.159411         1.86225        -2.05552    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12641542     iterations=    12 aa    -0.752467       -0.345030E-01    -1.26316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17320109     iterations=    13 aa      1.35761         1.33311         1.35030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20717934     iterations=     8 aa     -1.11027        -1.96216        -1.52415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00381905     iterations=     9 aa    -0.739787         1.79710        -2.10067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15084794     iterations=    16 aa     -1.90867       -0.814546E-01     1.86634    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12641542     iterations=    12 aa      1.57661         1.86951        0.145942    
guidesymopt> BEST orientation guidesym value     -21.12641542     for aa      1.576607043         1.869505063        0.1459420657     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3801106     RMS=    0.7414670181E-02
guidesymcheck> mean and sd:         0.4245613927        0.3708656734 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0688548173        2.0688548173       -3.1551871268
guidesymcheck> mean and sd:         0.4097033612        0.3163767831 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31260 E=    -119.994433807750     steps=  137 RMS= 0.69392E-02 Markov E=    -120.380110606172     t=     1897.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31261 E=    -119.552067982240     steps=   62 RMS= 0.59954E-02 Markov E=    -120.380110606172     t=     1898.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31262 E=    -119.689317033584     steps=  101 RMS= 0.73311E-02 Markov E=    -120.380110606172     t=     1898.0
guidesymopt> initial guidesym value for identity orientation=    -20.08206694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78081830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48312539     iterations=    15 aa     0.167191       -0.397637       -0.634605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19763216     iterations=     8 aa     -1.17979        -1.13151        0.920994E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29650897     iterations=    15 aa      1.04813        -1.28640        -1.89636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29673437     iterations=     6 aa    -0.562398         1.24705         1.09861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48312539     iterations=    14 aa     0.470964       -0.257786E-01     1.56565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60315350     iterations=     7 aa      1.73206        -1.38686       -0.690283E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73384326     iterations=    24 aa     -1.83111       -0.952363        -3.07594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23252704     iterations=     9 aa     -1.58321         1.36928         1.28523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59418517     iterations=    14 aa     0.481060        0.923641        0.455526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46333211     iterations=    10 aa     -1.59864       -0.858439        -1.56168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48312539     iterations=    19 aa      2.35610        -2.67626       -0.125111E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67523504     iterations=    24 aa      1.23889        0.199547         1.17411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32821963     iterations=    11 aa    -0.617246        -2.27155         2.40771    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95877254     iterations=     8 aa    -0.256694       -0.905175        0.705177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37121202     iterations=     9 aa     0.581572         2.84424        0.428466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43262642     iterations=     7 aa      1.73662        -1.22989       -0.725364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67523504     iterations=    14 aa    -0.311200        -1.47469        -2.16760    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95877254     iterations=     7 aa     -1.01188       -0.116485        -1.47477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60315350     iterations=    10 aa     0.692272         1.11730        -2.62664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60315350     iterations=     8 aa    -0.453427        0.830900       -0.745571    
guidesymopt> BEST orientation guidesym value     -20.95877254     for aa    -0.2566939996       -0.9051745327        0.7051771773     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6893170     RMS=    0.7331131633E-02
guidesymcheck> mean and sd:         0.4323815712        0.3300898654 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4898981340        1.4898981340       -3.6094627530
guidesymcheck> mean and sd:         0.4473721940        0.3382827152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31263 E=    -119.005503935094     steps=   81 RMS= 0.54835E-02 Markov E=    -119.689317033584     t=     1898.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31264 E=    -118.553754642115     steps=   67 RMS= 0.64324E-02 Markov E=    -119.689317033584     t=     1898.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31265 E=    -119.035007739607     steps=  151 RMS= 0.76419E-02 Markov E=    -119.689317033584     t=     1898.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31266 E=    -119.691591066333     steps=   74 RMS= 0.60685E-02 Markov E=    -119.689317033584     t=     1898.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31267 E=    -119.637103832661     steps=   97 RMS= 0.77997E-02 Markov E=    -119.691591066333     t=     1898.3
guidesymopt> initial guidesym value for identity orientation=    -20.24226619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32397443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44275870     iterations=     7 aa    -0.465233       -0.306404         1.47574    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57006693     iterations=    12 aa      1.00689       -0.734617        -2.32651    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94767670     iterations=    14 aa      2.25284        0.560966       -0.698450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42240208     iterations=    13 aa      1.37186         1.12780        -1.35800    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97968575     iterations=     9 aa     0.159542        0.993358        -1.64452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96617092     iterations=     9 aa     0.308557        -1.04117        -1.09232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27654808     iterations=    12 aa    -0.539541         1.51761        -1.78160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42240208     iterations=     7 aa     0.456777        -1.49964        0.446925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67506950     iterations=    16 aa    -0.917162        -2.17516       -0.819915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42240208     iterations=    22 aa     0.158725        -1.54406        0.142208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94767670     iterations=    10 aa    -0.446554E-01   -0.974868         1.15770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96617092     iterations=     6 aa     -2.16611        0.286336        0.642110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52414185     iterations=    10 aa     -1.93720         1.10956        -1.61129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24910588     iterations=    13 aa      1.23047         2.07280        -1.00938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93630900     iterations=    11 aa     -1.79133        -1.62923         1.24961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33068404     iterations=     9 aa      1.57256         1.25351       -0.607636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37712822     iterations=     8 aa    -0.798887E-01    -2.71137        -1.68762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29508689     iterations=    14 aa      1.28009       -0.517374        -1.03721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76635759     iterations=    11 aa     0.482940        0.748381        0.158127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32397443     iterations=    26 aa     -2.94729         1.10273       -0.159627    
guidesymopt> BEST orientation guidesym value     -20.97968575     for aa     0.1595420066        0.9933575319        -1.644523266     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6371038     RMS=    0.7799716997E-02
guidesymcheck> mean and sd:         0.4578794633        0.3424801966 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4776884167        0.3589692916 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31268 E=    -119.832099379683     steps=   71 RMS= 0.71564E-02 Markov E=    -119.637103832661     t=     1898.4
guidesymopt> initial guidesym value for identity orientation=    -20.26235982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80151340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24804704     iterations=    18 aa     -2.87632       -0.334842       -0.537930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00776865     iterations=    22 aa      2.38565        0.130076       -0.884409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80151340     iterations=    16 aa    -0.930963        -1.19977        -2.59870    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00776865     iterations=     9 aa      2.45717       -0.490263        -1.10175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88438607     iterations=    12 aa    -0.563077         1.05125         2.18740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46006874     iterations=     8 aa     0.703866E-01   -0.900245E-01   -0.644599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19681466     iterations=    11 aa    -0.102530E-01    -1.73773       -0.366946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46006874     iterations=    11 aa    -0.185807E-01   -0.138448        -2.23644    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00776865     iterations=     6 aa    -0.734989       -0.562965       -0.462533    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00776865     iterations=    26 aa     0.437011        -1.01557         1.97006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80151340     iterations=    20 aa     -1.67112         1.25251        0.112948    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00776865     iterations=    24 aa     0.824079       -0.951178         2.50499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38884937     iterations=    15 aa      1.64777        -2.13663       -0.298645    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00776865     iterations=    16 aa      2.08296        -2.01887        -1.42406    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12976780     iterations=    13 aa     0.946185        0.913078        -2.79483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00776865     iterations=    10 aa     0.188704        -1.01255         1.57127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30104791     iterations=    10 aa      2.06364        -1.38573       -0.903460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36355295     iterations=    10 aa      2.24732        0.887602E-01     2.27115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00776865     iterations=    19 aa    -0.683410       -0.617269       -0.312310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09444422     iterations=    11 aa      2.26399       -0.887680         1.48313    
guidesymopt> BEST orientation guidesym value     -21.12976780     for aa     0.9461849331        0.9130780871        -2.794829554     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8320994     RMS=    0.7156434297E-02
guidesymcheck> mean and sd:         0.4056134247        0.3194837921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4072158575        0.3338050482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4953016580        2.1849752759       -3.7310278405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31269 E=    -119.987498208794     steps=   61 RMS= 0.65074E-02 Markov E=    -119.832099379683     t=     1898.5
guidesymopt> initial guidesym value for identity orientation=    -20.08890073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80420601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29581005     iterations=    14 aa     0.256088         1.66096       -0.819955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10247848     iterations=     9 aa     -2.44338        -1.64461        -1.35988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88256914     iterations=     9 aa      2.36202        -1.32905        -1.35594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40647280     iterations=    19 aa     -1.76454        -1.05677        -1.77293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46354227     iterations=     7 aa     0.517962         1.20920        0.705519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88256914     iterations=    10 aa    -0.701121         2.30382        0.974342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88256914     iterations=    11 aa    -0.747775         2.29814        0.991561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80420601     iterations=     8 aa     0.486871       -0.957421       -0.682244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20086589     iterations=    18 aa      1.18906       -0.806268       -0.709245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46354227     iterations=    14 aa      1.07802        0.705986       -0.299087    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10247848     iterations=    11 aa      2.22106         1.71467         1.30308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40647280     iterations=    14 aa     -2.20999       -0.587231        -2.07483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46354227     iterations=    16 aa     0.996186        0.809846       -0.122689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20086589     iterations=     8 aa    -0.789514        -2.08556         1.84142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28964675     iterations=     9 aa      1.13196        -1.21974         1.05668    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10247848     iterations=    10 aa    -0.548339        0.676626       -0.620448E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88256914     iterations=    15 aa     -1.07475        0.942397E-03    -1.71594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33104381     iterations=     6 aa    -0.272728       -0.460287       -0.969317E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07811351     iterations=    16 aa     -2.30204       -0.359704       -0.775526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30396404     iterations=    15 aa    -0.137920        0.582751         1.31253    
guidesymopt> BEST orientation guidesym value     -21.10247848     for aa    -0.5483394234        0.6766260117       -0.6204481068E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9874982     RMS=    0.6507398159E-02
guidesymcheck> mean and sd:         0.4120385157        0.3437495406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4468351740        1.4468351740       -3.6544499890
guidesymcheck> mean and sd:         0.4049225553        0.3468871560 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6731677818        2.3555977328       -2.2881632513
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31270 E=    -118.316765612061     steps=   98 RMS= 0.77437E-02 Markov E=    -119.987498208794     t=     1898.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31271 E=    -119.773811097956     steps=   98 RMS= 0.62609E-02 Markov E=    -119.987498208794     t=     1898.6
guidesymopt> initial guidesym value for identity orientation=    -20.24800497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38128364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39096510     iterations=    14 aa      1.44323       -0.819136        -2.38074    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13802941     iterations=    13 aa     0.554062        0.703998        0.125210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08137599     iterations=    12 aa    -0.608796         2.24935        0.380941    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13802941     iterations=     8 aa     0.662817        0.603790       -0.182782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38744548     iterations=    20 aa      1.60194        0.631681        -1.78508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63659763     iterations=    15 aa      1.89940         1.12004       -0.382377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08277838     iterations=    12 aa      1.97047       -0.725800E-01    0.211256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47357253     iterations=     8 aa     0.496825        -1.80892        0.856767    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13802941     iterations=    26 aa    -0.526498         1.01158         2.22547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62018714     iterations=    12 aa    -0.162118         2.20467       -0.737953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14903214     iterations=     8 aa     0.583290E-01     1.99567        0.708784E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38128364     iterations=    18 aa     -2.99919        -1.05676       -0.217278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62018714     iterations=    19 aa      1.21987        0.516630         2.24451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63659763     iterations=    14 aa      1.90297         1.11484       -0.385553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38128364     iterations=    14 aa     0.101521        0.158200        -2.46077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38128364     iterations=     8 aa    -0.179769       -0.114180         2.94107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40180201     iterations=    10 aa    -0.409625         2.15923       -0.299925    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13802941     iterations=    13 aa     -2.26590         1.51254        -1.29424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22820626     iterations=     9 aa     -2.58522       -0.355065        0.710354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38171643     iterations=     8 aa      1.83391        -1.75769         1.91910    
guidesymopt> BEST orientation guidesym value     -21.13802941     for aa     0.5540617816        0.7039981259        0.1252101783     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7738111     RMS=    0.6260939674E-02
guidesymcheck> mean and sd:         0.3587553597        0.2586602073 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.1810458134        1.1810458134       -3.1230642127
      35        1.2748816072        1.2748816072       -2.8939802620
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31272 E=     -119.3494563351 steps=   69 RMS= 0.78980E-02                               t=     1898.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31273 E=     -119.4208610866 steps=   63 RMS= 0.63080E-02                               t=     1898.8
guidesymcheck> mean and sd:         0.3860062817        0.3039286908 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31274 E=    -118.901571938642     steps=  164 RMS= 0.78897E-02 Markov E=    -119.773811097956     t=     1898.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31275 E=    -119.806927500167     steps=  195 RMS= 0.67274E-02 Markov E=    -119.773811097956     t=     1899.0
guidesymopt> initial guidesym value for identity orientation=    -20.04001301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92563905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24725515     iterations=    14 aa      1.37674        -1.51167         1.46572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08288406     iterations=    11 aa    -0.854153         2.24783         2.27457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08288406     iterations=    12 aa      1.55189       -0.762581        -1.05866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72404171     iterations=    10 aa     0.254657        -1.10809         1.65732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48102049     iterations=    13 aa     -1.78589         1.53891        0.101938    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92563905     iterations=     9 aa     0.457668        0.825026        0.420450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48102049     iterations=    13 aa     -2.32776        -1.52997         1.13813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37535348     iterations=    12 aa    -0.872317        0.854681         1.80318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57137620     iterations=    10 aa     -1.70255        -1.83423        -1.85922    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92563905     iterations=    14 aa     -2.26724         1.41099        -1.32848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53994680     iterations=    15 aa     0.236942        -2.23106       -0.855833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08288406     iterations=     9 aa      1.63425       -0.490030E-01   -0.416979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04991195     iterations=     7 aa    -0.788484        0.611594        -1.15298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72054970     iterations=     7 aa    -0.132918       -0.915725         1.17618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25514996     iterations=    10 aa      2.35502       -0.410215         1.11225    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92563905     iterations=     9 aa     -2.28910       -0.339700       -0.744289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16167264     iterations=    11 aa      2.99466       -0.258839       -0.380574E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08288406     iterations=     9 aa     -1.51062        0.497405       -0.885074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72054970     iterations=     9 aa      2.30142        0.478952       -0.607483    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92563905     iterations=    16 aa      1.07171       -0.105687        -1.71515    
guidesymopt> BEST orientation guidesym value     -20.92563905     for aa     -2.289101879       -0.3396995435       -0.7442886438     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8069275     RMS=    0.6727438743E-02
guidesymcheck> mean and sd:         0.3917297815        0.2439910885 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4057384812        0.2675852024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31276 E=    -119.306777639996     steps=  104 RMS= 0.61126E-02 Markov E=    -119.806927500167     t=     1899.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31277 E=    -120.045061477988     steps=  125 RMS= 0.79880E-02 Markov E=    -119.806927500167     t=     1899.1
guidesymopt> initial guidesym value for identity orientation=    -20.16826126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14195506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30174502     iterations=     8 aa     -1.02328         1.62255        0.603193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16412601     iterations=    11 aa     0.356643       -0.404194       -0.502624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74151800     iterations=    12 aa     0.368715        -1.04486         2.14945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74151800     iterations=    13 aa     0.156785E-01   -0.993455         1.56675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74507868     iterations=     8 aa      2.19089        0.486590       -0.813643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78328597     iterations=     7 aa      1.95171       -0.869124        0.287697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74151800     iterations=     9 aa    -0.787255       -0.424395       -0.461439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38760379     iterations=    27 aa    -0.103334        0.868756E-01     1.09303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21637822     iterations=     8 aa     -1.44778        0.453681       -0.881932    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14195506     iterations=    15 aa    -0.165455        0.960464         1.71938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09801918     iterations=    12 aa      1.20225        0.585545        0.299927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17055992     iterations=     9 aa    -0.325604        0.412948       -0.823527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38158024     iterations=     9 aa      1.80981       -0.486268        -2.40788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66391094     iterations=    15 aa      2.16488         1.91954        -1.48653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78328597     iterations=    12 aa    -0.718319        0.725894       -0.233732    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14195506     iterations=    13 aa     -2.46267        0.170080       -0.865202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12145492     iterations=    13 aa     0.157688       -0.130668E-01     1.34116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38760379     iterations=     8 aa    -0.166026        0.567632E-02     2.42027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74151800     iterations=    20 aa      2.26632        -1.34108        -1.19515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18820437     iterations=    10 aa    -0.434671         1.04577        0.316166    
guidesymopt> BEST orientation guidesym value     -21.14195506     for aa     0.3253058181        0.8039125526        0.6895201343     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0450615     RMS=    0.7987980538E-02
guidesymcheck> mean and sd:         0.3925508354        0.3357760454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5855272759        1.5855272759       -3.5486341751
guidesymcheck> mean and sd:         0.3718201868        0.2893461216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.2944419060        2.6524200416       -2.9825326194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31278 E=    -119.588581619618     steps=   97 RMS= 0.55664E-02 Markov E=    -120.045061477988     t=     1899.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31279 E=    -119.279254631216     steps=  154 RMS= 0.77606E-02 Markov E=    -120.045061477988     t=     1899.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31280 E=    -119.725185039289     steps=  127 RMS= 0.69096E-02 Markov E=    -120.045061477988     t=     1899.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31281 E=    -120.356589969660     steps=  108 RMS= 0.59934E-02 Markov E=    -120.045061477988     t=     1899.4
guidesymopt> initial guidesym value for identity orientation=    -19.99165874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55003462    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55003462     iterations=    11 aa     -2.23406        0.123990        0.756062    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04042103     iterations=    10 aa     -2.32970       -0.431709       -0.645315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01107252     iterations=     8 aa      2.31246         1.72668        0.664111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23763054     iterations=     8 aa    -0.644787         1.39906        0.735243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03805166     iterations=     7 aa      2.51356        0.200529         1.31855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02470869     iterations=    14 aa    -0.765976        -1.67405       -0.122144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01597543     iterations=     6 aa     0.351694         1.79823        0.950020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01597543     iterations=    15 aa     -1.37221       -0.445735       -0.672698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78143173     iterations=    11 aa     -1.51596         2.16085        0.460795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11146506     iterations=     9 aa    -0.602556        -2.34754       -0.573215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20183199     iterations=     8 aa     -1.90158       -0.109157         1.93659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79027879     iterations=     7 aa      1.13370         1.29231       -0.514134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08535998     iterations=    10 aa     0.188461        -1.25551       -0.335057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40820386     iterations=     8 aa    -0.554570         2.19163         1.01084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78027845     iterations=     9 aa     0.670451E-02   -0.486930        0.559960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45532738     iterations=    19 aa    -0.873589        0.545740        0.598764E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55003462     iterations=    11 aa     0.168029        -1.07232        -1.26884    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04042103     iterations=    20 aa     0.981147E-01    0.915792         1.20729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11146506     iterations=     9 aa    -0.623574        -2.34441       -0.581065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08535998     iterations=    22 aa      2.39739        0.842508        -1.85765    
guidesymopt> BEST orientation guidesym value     -21.04042103     for aa     0.9811474269E-01    0.9157918363         1.207293821     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3565900     RMS=    0.5993425419E-02
guidesymcheck> mean and sd:         0.3415301268        0.2800636159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.1961152951        1.1961152951       -2.6678606961
guidesymcheck> mean and sd:         0.3434329249        0.2834337786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4898672421        1.7296626135       -3.0337936737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31282 E=    -119.935748328847     steps=   62 RMS= 0.76115E-02 Markov E=    -120.356589969660     t=     1899.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31283 E=    -120.438524362501     steps=  106 RMS= 0.52281E-02 Markov E=    -120.356589969660     t=     1899.6
guidesymopt> initial guidesym value for identity orientation=    -19.96737369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95767976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37373945     iterations=    15 aa     -2.12097       -0.141344         1.04162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73970419     iterations=    12 aa     -2.03485        -1.74883        0.337431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37373945     iterations=    11 aa      1.15381       -0.375359        0.777368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73617123     iterations=    16 aa     0.811314E-01     1.28709       -0.707273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65534968     iterations=    11 aa      1.60412       -0.681548       -0.794651E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14277874     iterations=     9 aa    -0.383174        0.947242E-01    0.663525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37373945     iterations=    13 aa     -1.52743         1.23612        0.100295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31076269     iterations=     8 aa      2.36214       -0.736234        -1.32930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95926756     iterations=     6 aa     0.783841         2.57220        0.690294    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95767976     iterations=    10 aa     0.211018        0.887985        0.946134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24686865     iterations=    12 aa    -0.332819        -2.36552       -0.816321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62276932     iterations=     6 aa      1.25830         1.11093       -0.867796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78490483     iterations=    12 aa     -1.93606         1.36954        -1.68309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82240450     iterations=     5 aa     -2.89272        0.905037       -0.627892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29632453     iterations=     9 aa    -0.588578        0.538128       -0.314136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81339385     iterations=    11 aa    -0.400651        -1.50893       -0.634348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03624362     iterations=    12 aa      2.86955       -0.912785        0.105370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29632453     iterations=    10 aa    -0.233323        0.831974        -1.36302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73617123     iterations=    10 aa      2.09892       -0.421943         1.33109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24686865     iterations=    18 aa      2.31938       -0.459230        0.750247    
guidesymopt> BEST orientation guidesym value     -20.95767976     for aa     0.2110177415        0.8879852982        0.9461342346     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4385244     RMS=    0.5228071913E-02
guidesymcheck> mean and sd:         0.3429222424        0.2761722669 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.2404114205        1.2404114205       -3.5437565800
guidesymcheck> mean and sd:         0.3564635147        0.2940896818 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31284 E=    -119.857224725487     steps=   65 RMS= 0.67431E-02 Markov E=    -120.438524362501     t=     1899.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31285 E=    -120.277596590051     steps=   78 RMS= 0.67814E-02 Markov E=    -120.438524362501     t=     1899.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31286 E=    -119.353071898390     steps=   83 RMS= 0.78253E-02 Markov E=    -120.438524362501     t=     1899.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31287 E=    -120.553858341588     steps=   90 RMS= 0.60926E-02 Markov E=    -120.438524362501     t=     1899.8
guidesymopt> initial guidesym value for identity orientation=    -19.80711219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05182721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05182721     iterations=     9 aa      2.12427        0.565897       -0.791337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59368998     iterations=     7 aa      1.74329         1.07733        -1.35534    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15969252     iterations=    10 aa      1.09200       -0.101292         1.10768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71268466     iterations=     7 aa     0.811957        -1.58140        0.788329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89804536     iterations=    14 aa     -1.51017        -2.70742       -0.134976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61154455     iterations=    14 aa      2.89305        -1.39427       -0.931653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80925348     iterations=     8 aa    -0.183538        -2.09486        0.152708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89804536     iterations=     9 aa     -1.24971        -2.82873       -0.128538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80519627     iterations=    11 aa    -0.463427        -2.20558         1.84900    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.15969252     iterations=    17 aa      1.87427         2.03357        -1.57211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76414766     iterations=    16 aa    -0.551401        0.704341        -1.10439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89804536     iterations=    18 aa    -0.117842       -0.105073         3.30403    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.15969252     iterations=     9 aa     0.365122        -1.01541       -0.944038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64096195     iterations=     7 aa     0.151556E-01   -0.718579        0.582930    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73114434     iterations=     9 aa     -2.32657         1.25911        -1.22895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05182721     iterations=    12 aa      1.76045         1.18079       -0.410467    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73114434     iterations=    20 aa      2.53423        -1.59465         1.41239    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73114434     iterations=     8 aa    -0.311571         1.02699         1.93817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89804536     iterations=    11 aa    -0.715502E-01    0.636962E-01    0.396551    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73114434     iterations=     7 aa     0.713299        0.548871       -0.293174    
guidesymopt> BEST orientation guidesym value     -20.73114434     for aa    -0.3115706475         1.026985438         1.938174950     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5538583     RMS=    0.6092591355E-02
guidesymcheck> mean and sd:         0.3709552420        0.3433537350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5241109930        1.5241109930       -3.4650418687
guidesymcheck> mean and sd:         0.3826106574        0.3901354437 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.4327172528        3.5744348325       -2.7953588700
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31288 E=    -118.966471114502     steps=  100 RMS= 0.70614E-02 Markov E=    -120.553858341588     t=     1899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31289 E=    -119.735560620740     steps=   81 RMS= 0.77406E-02 Markov E=    -120.553858341588     t=     1899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31290 E=    -120.318149294067     steps=   99 RMS= 0.70276E-02 Markov E=    -120.553858341588     t=     1900.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31291 E=    -120.428718445657     steps=   84 RMS= 0.65207E-02 Markov E=    -120.553858341588     t=     1900.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31292 E=    -119.541445388103     steps=  155 RMS= 0.72270E-02 Markov E=    -120.553858341588     t=     1900.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31293 E=    -119.255660855884     steps=   81 RMS= 0.58718E-02 Markov E=    -120.553858341588     t=     1900.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31294 E=    -119.947659137302     steps=  127 RMS= 0.73985E-02 Markov E=    -120.553858341588     t=     1900.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31295 E=    -120.325596463882     steps=   78 RMS= 0.72600E-02 Markov E=    -120.553858341588     t=     1900.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31296 E=    -120.554375771621     steps=   99 RMS= 0.77062E-02 Markov E=    -120.553858341588     t=     1900.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31297 E=    -119.187885983981     steps=  148 RMS= 0.70808E-02 Markov E=    -120.554375771621     t=     1900.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31298 E=    -120.554775193089     steps=   70 RMS= 0.68980E-02 Markov E=    -120.554375771621     t=     1900.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31299 E=    -120.640812759135     steps=   64 RMS= 0.47114E-02 Markov E=    -120.554775193089     t=     1900.5
guidesymopt> initial guidesym value for identity orientation=    -20.04777686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15068932    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39413072     iterations=     8 aa     0.857240        -1.07450         2.34153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98601361     iterations=    13 aa     0.255466         1.41079       -0.286296    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44301180     iterations=    24 aa     -2.22577       -0.868142         1.20457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39413072     iterations=    25 aa    -0.157741        -1.06528        0.914123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22118093     iterations=    10 aa     0.706558         1.17493         2.70726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75472560     iterations=     8 aa      2.05117        0.703389        -1.60490    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44301180     iterations=     9 aa     0.683622       -0.782641       -0.252680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82994853     iterations=    10 aa      2.15076       -0.397594         1.52334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22118093     iterations=    16 aa     0.961979        0.508603         1.77300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39413072     iterations=    15 aa    -0.536069E-01     2.21209        0.787929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39413072     iterations=     8 aa    -0.657142       -0.800118       -0.657547E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98601361     iterations=     8 aa    -0.480626         1.36982        0.563293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98413789     iterations=     8 aa     0.798484E-01     1.11333        0.319520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79350186     iterations=     8 aa      1.34875       -0.562646         1.88868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02628341     iterations=    34 aa    -0.281244E-01     3.16040       -0.263316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90412169     iterations=    15 aa     0.216520        0.537785        0.902952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01131583     iterations=    10 aa      1.02945        -1.44592        -1.52199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39413072     iterations=    18 aa      2.02706        -1.99417        -1.60621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39413072     iterations=     7 aa      2.34264       -0.923342        -1.37943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93453833     iterations=     6 aa     -2.63815        0.818697E-01   -0.208070    
guidesymopt> BEST orientation guidesym value     -20.44301180     for aa     0.6836215245       -0.7826410107       -0.2526795133     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6408128     RMS=    0.4711405630E-02
guidesymcheck> mean and sd:         0.4721210129        0.3021341689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4698836575        0.3151936177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5478011458        2.4342184317       -3.3863130534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31300 E=    -119.655172491364     steps=   96 RMS= 0.50817E-02 Markov E=    -120.640812759135     t=     1900.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31301 E=    -120.032280632043     steps=   70 RMS= 0.53024E-02 Markov E=    -120.640812759135     t=     1900.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31302 E=    -119.115297029897     steps=   85 RMS= 0.53305E-02 Markov E=    -120.640812759135     t=     1900.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31303 E=    -120.483365513305     steps=   72 RMS= 0.63800E-02 Markov E=    -120.640812759135     t=     1900.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31304 E=    -119.574614358102     steps=   75 RMS= 0.65371E-02 Markov E=    -120.640812759135     t=     1900.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31305 E=    -119.996321311270     steps=  110 RMS= 0.78557E-02 Markov E=    -120.640812759135     t=     1900.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31306 E=    -120.240540403019     steps=  236 RMS= 0.76715E-02 Markov E=    -120.640812759135     t=     1900.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31307 E=    -120.233212062790     steps=   88 RMS= 0.59033E-02 Markov E=    -120.640812759135     t=     1901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31308 E=    -120.020064564564     steps=  137 RMS= 0.78967E-02 Markov E=    -120.640812759135     t=     1901.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31309 E=    -119.348890091123     steps=  102 RMS= 0.78863E-02 Markov E=    -120.640812759135     t=     1901.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31310 E=    -119.685431475149     steps=   77 RMS= 0.73393E-02 Markov E=    -120.640812759135     t=     1901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31311 E=    -120.640418693316     steps=   73 RMS= 0.68619E-02 Markov E=    -120.640812759135     t=     1901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31312 E=    -120.456432083449     steps=   72 RMS= 0.77040E-02 Markov E=    -120.640418693316     t=     1901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31313 E=    -120.488379386079     steps=   84 RMS= 0.61256E-02 Markov E=    -120.640418693316     t=     1901.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31314 E=    -119.958481984090     steps=  111 RMS= 0.59862E-02 Markov E=    -120.640418693316     t=     1901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31315 E=    -120.213963836197     steps=  145 RMS= 0.61606E-02 Markov E=    -120.640418693316     t=     1901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31316 E=    -120.607201275914     steps=  103 RMS= 0.75281E-02 Markov E=    -120.640418693316     t=     1901.5
guidesymopt> initial guidesym value for identity orientation=    -20.08474123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55716317    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16023878     iterations=    13 aa    -0.102200       -0.117147E-01     1.10065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95364463     iterations=    15 aa      1.14393        -1.79827        -1.58551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36719298     iterations=    13 aa    -0.776294       -0.649320       -0.256954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82949707     iterations=     8 aa     0.718875        -1.37594        0.588936E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55716317     iterations=    22 aa      1.00232         1.12997         2.71799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31504090     iterations=     8 aa     -1.09739       -0.722161         2.02464    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55716317     iterations=    10 aa     -1.79336         1.15202        0.160854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92275449     iterations=     8 aa     -1.52695        -1.37755       -0.575474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84193693     iterations=    14 aa     -1.30697         1.35997       -0.560023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16421033     iterations=    23 aa    -0.308253E-01    0.527393        0.790704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17973432     iterations=    14 aa      1.37008         2.80975        0.401329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16023878     iterations=     8 aa     0.276012        -3.07740       -0.130694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14722307     iterations=     8 aa     0.339085         1.75612         2.13860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01712224     iterations=    10 aa    -0.453191        0.504402        -2.29940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00617316     iterations=    17 aa      1.02414        0.890733       -0.649246    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86359184     iterations=    22 aa      1.05202       -0.168361        -1.79359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92013225     iterations=    13 aa     -1.61087        0.133766        -2.28980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03761148     iterations=    17 aa      1.11641         1.86187         1.77257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93057331     iterations=     9 aa    -0.669112         2.51041        -1.07746    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86359184     iterations=    10 aa     -2.23559       -0.549677       -0.615819    
guidesymopt> BEST orientation guidesym value     -20.86359184     for aa      1.052023349       -0.1683614032        -1.793586871     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6072013     RMS=    0.7528139254E-02
guidesymcheck> mean and sd:         0.3831897794        0.3390420519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9651855984        1.9651855984       -3.6617425680
guidesymcheck> mean and sd:         0.3909652369        0.3411790806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.8752618039        2.3444533386       -3.6846311729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31317 E=    -118.408863387683     steps=  131 RMS= 0.71599E-02 Markov E=    -120.607201275914     t=     1901.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31318 E=    -119.855205413459     steps=  120 RMS= 0.70709E-02 Markov E=    -120.607201275914     t=     1901.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31319 E=    -119.446478589336     steps=   98 RMS= 0.72846E-02 Markov E=    -120.607201275914     t=     1901.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31320 E=    -120.751463617842     steps=  118 RMS= 0.73240E-02 Markov E=    -120.607201275914     t=     1901.8
guidesymopt> initial guidesym value for identity orientation=    -20.25328143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76110717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02600990     iterations=     6 aa     0.173578       -0.548667        0.832324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30978627     iterations=    11 aa      1.09222       -0.829787        -1.76654    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76110717     iterations=    10 aa      1.07992        0.435445E-01     1.34911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45363092     iterations=    10 aa     -1.64285       -0.685610        0.551555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54731287     iterations=    21 aa     0.558208         2.05645        0.387979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45363092     iterations=    17 aa     -1.73416       -0.241466        0.178513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35198307     iterations=    10 aa     -2.58198       -0.104889       -0.157139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35198307     iterations=    17 aa     -1.16879        -2.45056        0.605180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28222292     iterations=    10 aa     -3.00572        0.818631       -0.823385E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82298652     iterations=    15 aa      1.51423         2.07640         1.62353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19905609     iterations=    15 aa      1.35418         1.87769        0.987634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09729734     iterations=    12 aa     0.482118         1.18161        -1.15608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76110717     iterations=    13 aa     -2.25616       -0.891285         1.15463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76110717     iterations=    12 aa     0.960060       -0.323920        0.686559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54731287     iterations=    11 aa      2.39123       -0.834296        -1.39510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54731287     iterations=    26 aa      1.54338         1.45080       -0.269827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00616164     iterations=     5 aa     0.752982        -2.34349        -1.78229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02600990     iterations=    13 aa     0.641679         2.50529       -0.957811E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32506664     iterations=    26 aa     -1.69721        -1.40615       -0.120754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54731287     iterations=     8 aa      1.79067         1.17737       -0.473429    
guidesymopt> BEST orientation guidesym value     -21.32506664     for aa     -1.697207940        -1.406147230       -0.1207542940     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7514636     RMS=    0.7324039356E-02
guidesymcheck> mean and sd:         0.3835824094        0.3442703698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3687797879        0.3560228559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1614893908        2.8517952663       -3.5573083590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31321 E=    -120.750600307375     steps=   64 RMS= 0.79453E-02 Markov E=    -120.751463617842     t=     1901.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31322 E=    -119.458555174216     steps=   67 RMS= 0.59674E-02 Markov E=    -120.750600307375     t=     1901.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31323 E=    -120.756681307221     steps=   52 RMS= 0.72092E-02 Markov E=    -120.750600307375     t=     1902.0
guidesymopt> initial guidesym value for identity orientation=    -20.24897604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73190721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19050592     iterations=     7 aa      1.64947       -0.155121         2.10160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03424785     iterations=     9 aa     0.872013       -0.128922         2.98945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47953256     iterations=     6 aa     0.343355         1.80751         2.14067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47953256     iterations=     7 aa     0.650109        -1.60581        -1.92593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10331676     iterations=     7 aa     -1.47155        0.170407         1.99413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52930498     iterations=    13 aa    -0.811972        0.185958        0.848350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52930498     iterations=     9 aa      2.42144       -0.898231E-01    0.615275    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19050592     iterations=    15 aa     -1.58007       -0.676215        -2.22963    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73190721     iterations=    10 aa      1.06714        0.800707         2.39783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56151978     iterations=     9 aa      2.34889       -0.641597E-01    -1.11850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47953256     iterations=    11 aa     -1.72366       -0.291930        0.214600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53237927     iterations=    15 aa     -1.43201       -0.171149         1.69018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47953256     iterations=    11 aa     0.164642         1.91579         2.27395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03411147     iterations=     8 aa    -0.166978        -1.56848         2.08830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56151978     iterations=     6 aa      1.15392       -0.930480         2.61110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30192390     iterations=    11 aa     0.565196       -0.847304         2.68140    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73190721     iterations=    10 aa     0.147283         2.34795        -1.02470    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86125722     iterations=    13 aa     0.185491         1.36772        -2.04158    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86125722     iterations=    13 aa    -0.844919E-01     1.28544        -1.70604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73190721     iterations=    22 aa      1.11232        0.449707         1.95660    
guidesymopt> BEST orientation guidesym value     -20.86125722     for aa     0.1854913516         1.367720925        -2.041578110     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7566813     RMS=    0.7209237766E-02
guidesymcheck> mean and sd:         0.4584023822        0.3917458285 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9794380130        1.9794380130       -2.5650287636
guidesymcheck> mean and sd:         0.4557651025        0.3805513001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8193424263        2.9709188642       -3.7787079577
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31324 E=    -120.437932525761     steps=   60 RMS= 0.72190E-02 Markov E=    -120.756681307221     t=     1902.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31325 E=    -120.756699363131     steps=   54 RMS= 0.73871E-02 Markov E=    -120.756681307221     t=     1902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31326 E=    -119.919020939867     steps=  126 RMS= 0.71281E-02 Markov E=    -120.756699363131     t=     1902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31327 E=    -119.288791014729     steps=  113 RMS= 0.65848E-02 Markov E=    -120.756699363131     t=     1902.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31328 E=    -119.758468112431     steps=   94 RMS= 0.79153E-02 Markov E=    -120.756699363131     t=     1902.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31329 E=    -119.608390245387     steps=  125 RMS= 0.68078E-02 Markov E=    -120.756699363131     t=     1902.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31330 E=    -118.973947219296     steps=  123 RMS= 0.74197E-02 Markov E=    -120.756699363131     t=     1902.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31331 E=    -119.679865779822     steps=   75 RMS= 0.70706E-02 Markov E=    -120.756699363131     t=     1902.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31332 E=    -119.856768378996     steps=   66 RMS= 0.78682E-02 Markov E=    -120.756699363131     t=     1902.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31333 E=    -120.531728072936     steps=   67 RMS= 0.64603E-02 Markov E=    -120.756699363131     t=     1902.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31334 E=    -121.220788225791     steps=   77 RMS= 0.58653E-02 Markov E=    -120.756699363131     t=     1902.6
guidesymopt> initial guidesym value for identity orientation=    -20.34708469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63153015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49455016     iterations=    11 aa    -0.790859        0.748453        -1.46348    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64554950     iterations=     8 aa      2.19750        0.397207       -0.891006    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06927618     iterations=    11 aa     -1.00538        -1.13671         2.41563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71578525     iterations=    13 aa    -0.324036         1.27923       -0.739570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65760798     iterations=    16 aa    -0.696696        0.433909        0.431351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70735737     iterations=    16 aa    -0.300716        -1.19026        -2.04883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57400995     iterations=     8 aa    -0.147840        -1.04042         1.30488    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.51239786     iterations=    19 aa     -2.04563         1.88688        -1.42841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71578525     iterations=    19 aa    -0.580192         1.15491       -0.368518    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57400995     iterations=     9 aa      2.30588       -0.723511        -1.08530    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.51239786     iterations=    17 aa     -1.53026         2.63778        -1.50210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65760798     iterations=     8 aa    -0.541113E-01    0.884274        -1.36160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65760798     iterations=    22 aa    -0.165629        0.845007        -1.11423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19221364     iterations=    12 aa     -1.60201        0.939367       -0.234029    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.51239786     iterations=    14 aa     -1.28678        0.899593         3.02442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65760798     iterations=    12 aa      1.79687        -1.48265        0.959196E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23239788     iterations=    14 aa     0.410313         2.08608       -0.402326    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49455016     iterations=     8 aa    -0.874603       -0.529149        0.913041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58762576     iterations=    14 aa     0.912083         1.28905         1.47448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57400995     iterations=    13 aa    -0.619479       -0.751445        0.303272    
guidesymopt> BEST orientation guidesym value     -21.51239786     for aa     -2.045625417         1.886884200        -1.428411796     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2207882     RMS=    0.5865301671E-02
guidesymcheck> mean and sd:         0.3671961681        0.3521250471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.9501934475        1.9501934475       -3.6283710067
guidesymcheck> mean and sd:         0.3595849011        0.3195018938 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31335 E=    -120.514174739365     steps=  108 RMS= 0.59952E-02 Markov E=    -121.220788225791     t=     1902.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31336 E=    -121.220883984355     steps=   51 RMS= 0.73100E-02 Markov E=    -121.220788225791     t=     1902.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31337 E=    -120.828158672543     steps=   61 RMS= 0.72033E-02 Markov E=    -121.220883984355     t=     1902.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31338 E=    -120.913252162852     steps=   59 RMS= 0.58169E-02 Markov E=    -121.220883984355     t=     1902.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31339 E=    -120.329189741174     steps=   57 RMS= 0.62307E-02 Markov E=    -121.220883984355     t=     1902.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31340 E=    -121.221146863476     steps=   68 RMS= 0.56641E-02 Markov E=    -121.220883984355     t=     1902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31341 E=    -119.649915329490     steps=  127 RMS= 0.77251E-02 Markov E=    -121.221146863476     t=     1902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31342 E=    -120.832357952761     steps=  131 RMS= 0.50977E-02 Markov E=    -121.221146863476     t=     1903.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31343 E=    -120.969059806048     steps=   99 RMS= 0.58220E-02 Markov E=    -121.221146863476     t=     1903.1
guidesymopt> initial guidesym value for identity orientation=    -20.42309338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51740513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51740513     iterations=    10 aa    -0.413871E-01    0.626230E-01     1.75027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83494629     iterations=     6 aa    -0.223115E-01     1.37175        -1.11767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31973103     iterations=    12 aa     -1.07246        -1.88441        -1.04815    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48030929     iterations=    14 aa     -2.41971       -0.215802         1.82978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44043260     iterations=    12 aa    -0.810024       -0.473266E-01     2.20997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30158882     iterations=     6 aa     0.248625        -1.57313        0.603801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76199727     iterations=    11 aa     -1.80593        -2.56286         1.44457    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16950911     iterations=     8 aa     -1.12962        -2.33510        -1.63703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52967800     iterations=     8 aa      2.57415         1.30677        0.924072E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51740513     iterations=     7 aa     0.590406E-01    0.399302E-01    -1.36877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66570324     iterations=    10 aa     -1.68130        -1.03045        0.180009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29146940     iterations=     7 aa      2.79307        0.839151       -0.561475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67725612     iterations=     7 aa    -0.759593       -0.775290         1.37837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40029107     iterations=     8 aa    -0.832739         1.34418         1.69086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60728508     iterations=    12 aa     -2.58888        0.544725        0.380866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83494629     iterations=     8 aa      1.62394       -0.957965        0.503888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76244991     iterations=    12 aa    -0.412786       -0.969922        0.409258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76199727     iterations=    21 aa     0.714774       -0.588541        0.525252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44043260     iterations=    13 aa     -1.88111        -2.05422       -0.877087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83494629     iterations=     9 aa      1.04200         1.33131        -2.19362    
guidesymopt> BEST orientation guidesym value     -21.16950911     for aa     -1.129619207        -2.335100313        -1.637028016     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9690598     RMS=    0.5822031981E-02
guidesymcheck> mean and sd:         0.4414568265        0.4301777576 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8225423203        1.8225423203       -3.6784655927
      55        2.0759599796        2.0759599796       -3.8807109051
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31344 E=     -120.9150617601 steps=  132 RMS= 0.72678E-02                               t=     1903.2
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31345 E=     -119.7026655744 steps=  100 RMS= 0.79653E-02                               t=     1903.2
guidesymcheck> mean and sd:         0.4137220365        0.3718532566 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      15        1.5562446594        2.8845408510       -3.4198758500
      36        1.5912936335        3.4138359538       -2.6890797706
      20        1.6435105831        1.8763174564       -3.8706002909
guidesymcheck> suggest replacing atom       20 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31346 E=     -120.1398829455 steps=   72 RMS= 0.79879E-02                               t=     1903.3
guidesymcheck> suggest replacing atom       15 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31347 E=     -120.2086640277 steps=   77 RMS= 0.64527E-02                               t=     1903.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31348 E=    -120.248126019677     steps=   60 RMS= 0.62350E-02 Markov E=    -120.969059806048     t=     1903.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31349 E=    -120.581124723120     steps=   64 RMS= 0.70327E-02 Markov E=    -120.969059806048     t=     1903.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31350 E=    -120.967658645826     steps=   64 RMS= 0.74823E-02 Markov E=    -120.969059806048     t=     1903.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31351 E=    -120.352999720303     steps=   78 RMS= 0.50317E-02 Markov E=    -120.967658645826     t=     1903.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31352 E=    -120.066333823510     steps=   91 RMS= 0.51833E-02 Markov E=    -120.967658645826     t=     1903.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31353 E=    -120.870666179711     steps=   69 RMS= 0.72486E-02 Markov E=    -120.967658645826     t=     1903.6
guidesymopt> initial guidesym value for identity orientation=    -20.43161986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81725094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62286274     iterations=    12 aa     -1.24564        0.742891        -1.88610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58316954     iterations=    12 aa    -0.206773        0.136715        -1.01054    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96990810     iterations=    11 aa      1.62801         1.93862         1.58067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55573189     iterations=     9 aa      1.12443        0.895582        0.908640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31458563     iterations=    12 aa    -0.974828         1.67242         2.03484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55573189     iterations=    11 aa     0.983295        -1.28077        -1.69500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43376442     iterations=     9 aa     -1.06484        -1.33722       -0.826593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78002057     iterations=     7 aa      1.88295       -0.549787        0.800125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77821812     iterations=     8 aa      2.38784         1.78740        0.684509    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96990810     iterations=    11 aa    -0.422800        -2.33358        -1.39479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58316954     iterations=     8 aa    -0.235502        0.309232E-01   -0.107708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61200006     iterations=    12 aa     -2.07130         1.02656         1.06088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31675404     iterations=    12 aa     0.610622        -1.82006        0.113591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86681020     iterations=    12 aa    -0.473177        -2.25001        -1.07368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33835435     iterations=     8 aa     -1.11017         1.51685       -0.918487    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98490230     iterations=    20 aa    -0.608155         2.18620       -0.399053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31675404     iterations=     7 aa    -0.994604        -1.79278       -0.975874    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.50995925     iterations=     6 aa    -0.554257        -2.19787        0.573547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96990810     iterations=     9 aa     0.277824         1.39423        -2.11223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75498823     iterations=    10 aa     0.900552E-01    -1.14734         1.12797    
guidesymopt> BEST orientation guidesym value     -21.50995925     for aa    -0.5542571036        -2.197872144        0.5735474087     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8706662     RMS=    0.7248599509E-02
guidesymcheck> mean and sd:         0.3785350647        0.3370918260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5978988569        1.5978988569       -3.8300649239
guidesymcheck> mean and sd:         0.3874761184        0.3915454483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4181805321        3.0295424503       -3.5242524672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31354 E=    -120.059724480887     steps=   73 RMS= 0.73380E-02 Markov E=    -120.870666179711     t=     1903.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31355 E=    -119.610581229805     steps=   91 RMS= 0.68162E-02 Markov E=    -120.870666179711     t=     1903.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31356 E=    -120.729398119363     steps=  144 RMS= 0.73368E-02 Markov E=    -120.870666179711     t=     1903.8
guidesymopt> initial guidesym value for identity orientation=    -20.84606202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17097846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08881799     iterations=    13 aa     0.286055       -0.868929       -0.529068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05199453     iterations=    11 aa    -0.890900        0.697616         2.50496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75195943     iterations=     8 aa     -1.67553       -0.605059        -2.41338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78604398     iterations=     8 aa     0.876671        -2.06660         1.73230    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17097846     iterations=    17 aa     0.811794         1.95771        0.329660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54436827     iterations=    12 aa     -1.91672         1.61273       -0.591599    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17097846     iterations=    18 aa     -1.18528         1.16223        -2.88401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00826203     iterations=    15 aa     -1.76350        -1.13037        -1.43189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08881799     iterations=     6 aa     -2.41537        0.174216        0.917477    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17097846     iterations=    13 aa      2.31953       -0.987841        -1.39217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76601982     iterations=    12 aa     0.484049        0.950680         1.26549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97428725     iterations=     8 aa     -1.40891        0.157256         1.28651    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.60454468     iterations=     7 aa      1.11390        -2.29272         1.21656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91194372     iterations=     9 aa      2.20324        0.470427        0.377026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19757558     iterations=    11 aa     -1.24403       -0.161100         1.27320    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06270502     iterations=    16 aa    -0.472593       -0.891944        0.729769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77608811     iterations=     7 aa     0.591171         1.23702        0.234462E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.60454468     iterations=    10 aa      1.59134        -2.14511         1.34031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19757558     iterations=    17 aa    -0.416287         1.15690        -1.10720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.26194908     iterations=     9 aa     -1.82161         1.16833       -0.103164    
guidesymopt> BEST orientation guidesym value     -21.60454468     for aa      1.591342859        -2.145109948         1.340305165     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7293981     RMS=    0.7336816931E-02
guidesymcheck> mean and sd:         0.4285443442        0.3747570699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7059955325        1.7059955325       -3.6578047377
guidesymcheck> mean and sd:         0.4442437847        0.3698716666 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31357 E=    -119.129927645327     steps=  109 RMS= 0.76713E-02 Markov E=    -120.729398119363     t=     1903.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31358 E=    -120.345091119758     steps=   87 RMS= 0.71122E-02 Markov E=    -120.729398119363     t=     1903.9
guidesymopt> initial guidesym value for identity orientation=    -20.92850970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23965797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.64136902     iterations=    16 aa     0.472038        -2.38365         1.00456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67306878     iterations=    12 aa    -0.324705         1.10881       -0.388768E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87211250     iterations=     9 aa     0.121695         1.34306       -0.257445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21148710     iterations=    11 aa    -0.930726       -0.988561         2.57556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.35530544     iterations=    12 aa     -2.22553       -0.593106        0.814152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87211250     iterations=    18 aa     0.263531        -1.77981        0.121379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87211250     iterations=    27 aa     -1.01976         1.03028         1.19903    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12971528     iterations=     9 aa    -0.878798       -0.443378       -0.352567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68872206     iterations=    13 aa    -0.193341         1.44162        0.986665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67306878     iterations=     7 aa      2.44801        0.251381         1.57061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80967906     iterations=     7 aa    -0.709270        0.664915        0.971504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98237875     iterations=     9 aa     -2.38775         1.46831       -0.849759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.35530544     iterations=    10 aa     0.993020       -0.443429E-01    0.801378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06032290     iterations=     8 aa    -0.891476E-01    0.135535        -1.60929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.35530544     iterations=     8 aa     -2.21570        0.113332        0.483708    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.64136902     iterations=    11 aa     0.427862        0.840044        0.561916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65604416     iterations=     8 aa    -0.473712        0.108550       -0.157746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99089767     iterations=     7 aa     0.247967        -1.29004        -1.11726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12971528     iterations=    25 aa      2.27425       -0.952146E-01   -0.781869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69257796     iterations=    10 aa     0.258121E-01    0.660581         2.46872    
guidesymopt> BEST orientation guidesym value     -21.64136902     for aa     0.4278621393        0.8400435620        0.5619160567     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3450911     RMS=    0.7112232226E-02
guidesymcheck> mean and sd:         0.4313388542        0.3883179388 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4132409098        0.3691246736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7755631973        1.8182663352       -3.8015180734
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31359 E=    -119.551626031694     steps=   69 RMS= 0.73022E-02 Markov E=    -120.345091119758     t=     1904.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31360 E=    -119.924351227454     steps=   67 RMS= 0.60804E-02 Markov E=    -120.345091119758     t=     1904.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31361 E=    -120.347038164463     steps=   83 RMS= 0.38977E-02 Markov E=    -120.345091119758     t=     1904.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31362 E=    -119.415846911413     steps=   80 RMS= 0.68357E-02 Markov E=    -120.347038164463     t=     1904.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31363 E=    -119.838402470304     steps=  106 RMS= 0.75851E-02 Markov E=    -120.347038164463     t=     1904.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31364 E=    -120.302823156722     steps=   62 RMS= 0.53059E-02 Markov E=    -120.347038164463     t=     1904.2
guidesymopt> initial guidesym value for identity orientation=    -20.89299557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06327968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84921588     iterations=    15 aa    -0.721705       -0.451639         2.18695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69840835     iterations=    11 aa      2.15879         1.31328        -1.27828    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.77690228     iterations=    17 aa     -1.45926        -1.65254        0.590785E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08591083     iterations=    26 aa     -1.02330       -0.670612         2.18994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98814086     iterations=     9 aa    -0.986193       -0.823350        -2.70807    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.77690228     iterations=    13 aa      1.07546       -0.670211        -2.44230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07133567     iterations=    12 aa     -1.10465       -0.954603         2.41170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06327968     iterations=    10 aa    -0.935618E-01    0.183269        -2.12707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78784043     iterations=     8 aa     -1.09169        -1.74627       -0.330194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88183105     iterations=    12 aa      3.00865        0.976151        -1.04334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07133567     iterations=    16 aa    -0.707525        0.814271       -0.333899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87791801     iterations=    13 aa     0.885948        -1.24519         2.22527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89192431     iterations=    14 aa     -1.23442        0.805495        -2.57619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98814086     iterations=    10 aa      2.28317         1.66909        -1.33728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76260477     iterations=     8 aa     0.162969         1.19148        0.227321E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69840835     iterations=    11 aa     -1.74070         1.44235        0.747042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60392062     iterations=    11 aa      1.40632       -0.397404       -0.111338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73689386     iterations=    10 aa     0.396595         1.25218       -0.455910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43318913     iterations=     8 aa    -0.289293        -2.63246         1.29351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74077753     iterations=     8 aa     0.299538       -0.906202         1.38233    
guidesymopt> BEST orientation guidesym value     -21.77690228     for aa     -1.459261691        -1.652536105        0.5907845987E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3028232     RMS=    0.5305859783E-02
guidesymcheck> mean and sd:         0.4009236870        0.3754008428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8666893825        1.8666893825       -3.7674731134
guidesymcheck> mean and sd:         0.4025507388        0.3720924716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6577355619        1.7116539135       -3.4787889551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31365 E=    -120.537046790060     steps=  118 RMS= 0.55684E-02 Markov E=    -120.302823156722     t=     1904.3
guidesymopt> initial guidesym value for identity orientation=    -20.83047042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76744843    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03619974     iterations=     7 aa     -1.91278        0.458707E-01     2.43578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68711126     iterations=     9 aa      1.34284        0.524961       -0.333486    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.76744843     iterations=    10 aa      1.07624       -0.471103        -2.21242    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.76744843     iterations=    21 aa      1.03564        -2.32910         1.17642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00129467     iterations=    16 aa     0.544598         1.77091         1.82667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04083547     iterations=    13 aa     0.672414        0.574402E-01    -1.01047    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.76744843     iterations=    15 aa    -0.631920         1.05023         2.38113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68711126     iterations=     7 aa      1.39238        0.407397       -0.477633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07925828     iterations=    15 aa     0.936226         1.73099        0.232539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00129467     iterations=     8 aa    -0.657650        -1.83526         1.67900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84116793     iterations=     8 aa      2.22439        0.138461         1.91574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73358132     iterations=    17 aa     0.103157       -0.748156         2.63577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.28729085     iterations=    16 aa      2.15466       -0.246599        0.815230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15673369     iterations=    15 aa    -0.959646         2.06587       -0.696852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00129467     iterations=     8 aa    -0.243673        -2.09736         1.95566    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.76744843     iterations=    24 aa     0.649585        0.656204       -0.197612E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00129467     iterations=    12 aa    -0.893077         1.75170        -1.71295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03619974     iterations=    10 aa     -2.01984       -0.182009         2.57333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02975223     iterations=    16 aa     0.491905       -0.935846       -0.691071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08512486     iterations=    11 aa     0.931111         2.93295        0.237793    
guidesymopt> BEST orientation guidesym value     -21.76744843     for aa     0.5035737352        0.7806272904        0.3650311435     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5370468     RMS=    0.5568366308E-02
guidesymcheck> mean and sd:         0.3741790734        0.3177540744 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.3714439267        1.3714439267       -3.5376138382
      60        1.4150118593        1.4150118593       -3.6536969792
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31366 E=     -118.9593158259 steps=   89 RMS= 0.60703E-02                               t=     1904.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31367 E=     -120.0466751609 steps=   95 RMS= 0.78250E-02                               t=     1904.4
guidesymcheck> mean and sd:         0.3788420873        0.3174972907 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.3714439267        2.2723234550       -3.5770660807
      45        1.4441884269        1.5010531415       -3.5711649401
guidesymcheck> suggest replacing atom       45 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31368 E=     -120.2258725595 steps=   61 RMS= 0.79468E-02                               t=     1904.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31369 E=     -119.6891367913 steps=   83 RMS= 0.55756E-02                               t=     1904.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31370 E=    -119.877845715634     steps=   96 RMS= 0.74718E-02 Markov E=    -120.537046790060     t=     1904.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31371 E=    -120.697158048556     steps=  109 RMS= 0.46833E-02 Markov E=    -120.537046790060     t=     1904.6
guidesymopt> initial guidesym value for identity orientation=    -20.70887505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79154687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84453004     iterations=    11 aa     -1.03929        0.460929        -2.03061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13450177     iterations=    11 aa    -0.769188        0.754752        0.130209E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63586248     iterations=    12 aa    -0.345010         1.69762         1.91117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86842196     iterations=     8 aa      1.74016        -1.18152       -0.352334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64677693     iterations=     9 aa     -1.88805       -0.876089E-01    -2.10168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13450177     iterations=    13 aa    -0.472820        -2.25275        -1.15385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95270740     iterations=     6 aa    -0.130393        0.134830        -1.42771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92977139     iterations=     8 aa    -0.361353        0.333869       -0.246029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13450177     iterations=    20 aa     -1.23077       -0.665766         2.24173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89065764     iterations=     8 aa      1.17942         1.56055        0.361254E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98848303     iterations=    14 aa     -1.73135        -1.13801        -1.34871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66696019     iterations=    17 aa    -0.473398        0.222880E-01   -0.608355E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64903274     iterations=     8 aa      1.74288        0.956480       -0.315807E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63586248     iterations=    10 aa      1.42346       -0.940202        -1.84844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13450177     iterations=    20 aa     -1.08652        0.288525        0.940211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13450177     iterations=    19 aa      2.18551         1.11279         1.39324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73496474     iterations=    11 aa     -2.01424       -0.209575        -1.34164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13450177     iterations=     7 aa     -1.16932        -1.02450         2.59448    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.79154687     iterations=    12 aa     0.600938        0.692013        0.604129E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.79154687     iterations=     7 aa     -2.05752       -0.935929       -0.430321    
guidesymopt> BEST orientation guidesym value     -21.79154687     for aa     0.8495901563        0.3977304088       -0.7149869077     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6971580     RMS=    0.4683348810E-02
guidesymcheck> mean and sd:         0.3738559079        0.3157925262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3292722298        1.3292722298       -3.6574701087
guidesymcheck> mean and sd:         0.3752022194        0.3347299454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6129936735        1.7830518803       -3.6041802403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31372 E=    -119.997805289002     steps=   92 RMS= 0.69854E-02 Markov E=    -120.697158048556     t=     1904.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31373 E=    -119.168330040689     steps=   80 RMS= 0.79361E-02 Markov E=    -120.697158048556     t=     1904.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31374 E=    -120.696650363963     steps=   56 RMS= 0.77005E-02 Markov E=    -120.697158048556     t=     1904.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31375 E=    -120.606855698321     steps=   97 RMS= 0.72443E-02 Markov E=    -120.696650363963     t=     1904.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31376 E=    -119.939385735300     steps=   70 RMS= 0.71430E-02 Markov E=    -120.696650363963     t=     1904.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31377 E=    -119.804874215192     steps=   62 RMS= 0.77011E-02 Markov E=    -120.696650363963     t=     1904.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31378 E=    -119.902930650414     steps=   80 RMS= 0.57430E-02 Markov E=    -120.696650363963     t=     1905.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31379 E=    -119.604938304524     steps=   96 RMS= 0.66102E-02 Markov E=    -120.696650363963     t=     1905.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31380 E=    -120.687785801828     steps=   85 RMS= 0.71358E-02 Markov E=    -120.696650363963     t=     1905.1
guidesymopt> initial guidesym value for identity orientation=    -20.70562815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73571416    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79380807     iterations=    12 aa     -1.36700         1.11693        -1.22578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50941936     iterations=     8 aa    -0.512538         1.95336        -1.56197    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.79457784     iterations=    17 aa     -2.30184         1.35318        -1.27191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26684187     iterations=    11 aa      1.36740         1.53540         1.73722    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.79457784     iterations=    12 aa    -0.532331E-01     1.00200         1.47154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65916587     iterations=    10 aa      1.76376         1.40492       -0.275720E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74954181     iterations=     8 aa      1.64900       -0.294572E-01     2.14682    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.79457784     iterations=    12 aa     0.199879        -2.38189        0.856578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91495306     iterations=     9 aa    -0.164090        0.541019E-01   -0.529678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81784658     iterations=     7 aa    -0.449222       -0.558521         2.96274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00698737     iterations=    11 aa     -1.12435        0.164519         1.10123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84951289     iterations=    11 aa      1.86709       -0.980031       -0.179804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85150188     iterations=    17 aa      2.09577        -1.82717        0.469460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58495565     iterations=    11 aa     -1.13512       -0.294101       -0.481062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00518564     iterations=    13 aa     0.270563        -2.13270       -0.664793    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.79457784     iterations=    10 aa    -0.294120        -2.30149        0.652812    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.79457784     iterations=    11 aa     -1.65040        -1.50948       -0.948676E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62131404     iterations=    11 aa     -1.41707        -1.08718        0.156627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85150188     iterations=     8 aa     -1.02470        -2.50891       -0.274164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56560195     iterations=    12 aa      1.18084         2.58110        0.592752    
guidesymopt> BEST orientation guidesym value     -21.79457784     for aa     -1.650396479        -1.509479902       -0.9486764881E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6877858     RMS=    0.7135826948E-02
guidesymcheck> mean and sd:         0.3737423865        0.3326827889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5755970867        1.5755970867       -3.5953611555
guidesymcheck> mean and sd:         0.3694419107        0.3132215550 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3751425255        1.5770393059       -3.6507774133
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31381 E=    -119.493457743608     steps=  143 RMS= 0.69720E-02 Markov E=    -120.687785801828     t=     1905.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31382 E=    -120.541551247451     steps=  151 RMS= 0.58325E-02 Markov E=    -120.687785801828     t=     1905.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31383 E=    -118.976504761123     steps=  107 RMS= 0.78583E-02 Markov E=    -120.687785801828     t=     1905.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31384 E=    -120.729110863178     steps=   57 RMS= 0.51589E-02 Markov E=    -120.687785801828     t=     1905.4
guidesymopt> initial guidesym value for identity orientation=    -20.73572781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77313537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77902793     iterations=    17 aa      1.65604       -0.112945E-01     2.19271    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78360096     iterations=     7 aa     0.426503       -0.150275       -0.996526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64927998     iterations=     7 aa      2.26640         1.82747       -0.212903    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07673779     iterations=    15 aa    -0.196590         1.13106        -1.15856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70062580     iterations=     8 aa     -1.05626        -1.32003        0.904628    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07673779     iterations=    12 aa      2.23159        0.288252         1.03569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50613910     iterations=     6 aa     0.177817         2.97390        0.715459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51300525     iterations=     9 aa     0.228953        -1.13484        0.447963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77902793     iterations=    10 aa    -0.188284        -1.27892       -0.661423    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.78365564     iterations=    16 aa     0.273232        0.885546        0.817859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72278474     iterations=    14 aa     0.545572        -1.07689         2.43423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80217446     iterations=    19 aa     -1.61066       -0.908701E-01   -0.111408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78360096     iterations=     8 aa     0.434566       -0.848030E-01   -0.709396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72713051     iterations=     7 aa    -0.418833        -1.88887         1.12060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07673779     iterations=     9 aa     -1.02408        0.401790        0.681115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63286002     iterations=    13 aa    -0.113502        -1.32938         1.67498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70062580     iterations=    12 aa     -1.44699       -0.723692        0.246542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89856726     iterations=    11 aa     -1.27417         2.93362        0.249398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67892881     iterations=    19 aa     0.306095         1.66788       -0.158940E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80217446     iterations=     9 aa     -1.59620       -0.226042        0.190032E-01
guidesymopt> BEST orientation guidesym value     -21.78365564     for aa     0.2732322665        0.8855463029        0.8178593784     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7291109     RMS=    0.5158897763E-02
guidesymcheck> mean and sd:         0.3846763379        0.3209169579 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3847205022        0.3415690054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6906703935        1.9663108008       -3.4676518762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31385 E=    -119.040598408377     steps=  115 RMS= 0.77914E-02 Markov E=    -120.729110863178     t=     1905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31386 E=    -119.942239657795     steps=  109 RMS= 0.43406E-02 Markov E=    -120.729110863178     t=     1905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31387 E=    -119.134836574885     steps=  163 RMS= 0.79325E-02 Markov E=    -120.729110863178     t=     1905.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31388 E=    -119.868945022412     steps=   88 RMS= 0.79499E-02 Markov E=    -120.729110863178     t=     1905.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31389 E=    -119.724097118805     steps=   74 RMS= 0.64162E-02 Markov E=    -120.729110863178     t=     1905.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31390 E=    -119.530067251806     steps=   71 RMS= 0.76013E-02 Markov E=    -120.729110863178     t=     1905.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31391 E=    -120.706658704359     steps=   64 RMS= 0.63672E-02 Markov E=    -120.729110863178     t=     1905.8
guidesymopt> initial guidesym value for identity orientation=    -20.74168975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.80462853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09702522     iterations=    21 aa    -0.987969        0.471530        0.811693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63382249     iterations=    13 aa      2.11637        -1.83656        -1.25948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80028586     iterations=     9 aa     -2.42837         1.89788       -0.834055E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09702522     iterations=    13 aa      1.66760        -1.26711        0.298604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76229125     iterations=    18 aa      1.52854        0.121429E-01   -0.179915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79478240     iterations=    12 aa      1.99308        0.908848       -0.590637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87548709     iterations=     8 aa     -2.06402         1.95460       -0.489108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96212450     iterations=    11 aa    -0.771767        0.496354        0.187681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76229125     iterations=     8 aa      1.11965         1.18717         1.09164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85197719     iterations=     7 aa    -0.517510E-01     2.45889        -1.11778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09702522     iterations=    19 aa     -2.19342        -1.64076        -1.60595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80028586     iterations=     8 aa     -2.88624         1.08401        0.195369E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86417106     iterations=    17 aa     -1.50214       -0.321144         1.83683    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.80462853     iterations=    11 aa     0.640107        0.624433       -0.105507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87548709     iterations=     7 aa     0.400961       -0.224519        -1.32151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94933769     iterations=    11 aa      2.59988        0.518709         2.04286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85663209     iterations=    26 aa      2.68625        -1.29622       -0.151246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57115110     iterations=    13 aa      2.63463       -0.100169       -0.736356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93407414     iterations=    16 aa     0.871541        0.234194         2.19059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00081636     iterations=    14 aa     -2.33346        -1.50142         1.31554    
guidesymopt> BEST orientation guidesym value     -21.80462853     for aa      1.054687249       -0.3854104066        -2.166427234     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7066587     RMS=    0.6367184000E-02
guidesymcheck> mean and sd:         0.3933156255        0.3251142254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4053651581        1.4053651581       -3.6441390264
guidesymcheck> mean and sd:         0.3881490572        0.3230994355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6036040119        1.8724323469       -3.4566829134
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31392 E=    -120.706772087467     steps=  102 RMS= 0.55889E-02 Markov E=    -120.706658704359     t=     1905.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31393 E=    -120.645848815087     steps=  107 RMS= 0.71863E-02 Markov E=    -120.706772087467     t=     1905.9
guidesymopt> initial guidesym value for identity orientation=    -20.58691812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.87353966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75786681     iterations=    11 aa      1.07973        -1.89904       -0.679378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49785593     iterations=     9 aa      1.23512       -0.761043       -0.596329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80501614     iterations=     9 aa     -2.02834         1.98907       -0.500726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86499447     iterations=    16 aa    -0.781684        0.738089       -0.620337E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57401706     iterations=    13 aa     -2.10750        0.429643         2.13395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58661334     iterations=     8 aa      1.34290         1.62602        -1.31744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68253233     iterations=     7 aa     -1.03804        0.809441        0.364985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82833802     iterations=     9 aa     0.481212       -0.752594       -0.157399    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.87353966     iterations=    11 aa    -0.466794         1.00809         2.17751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68056031     iterations=     8 aa     -1.50054         1.47191       -0.944970E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88713250     iterations=    18 aa     0.787997         1.18759        -1.09369    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.87353966     iterations=     9 aa    -0.972247        0.917469         2.82981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50278152     iterations=     9 aa     -1.35242       -0.619760        -1.58912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68253233     iterations=     8 aa     0.461746         1.44781        -1.67245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55712143     iterations=    13 aa      1.54915        0.138307       -0.999051E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68253233     iterations=     9 aa     -1.42579        0.133170         1.31876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49785593     iterations=    12 aa     0.477998        -1.62611        -1.74636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55712143     iterations=    14 aa    -0.999783E-01     2.10205         2.12738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68503368     iterations=     5 aa     0.229807        -1.04179        -1.62606    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49785593     iterations=    16 aa      1.40913       -0.206644        0.726955E-01
guidesymopt> BEST orientation guidesym value     -21.87353966     for aa    -0.1594293507        0.9958057194         1.683627725     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6458488     RMS=    0.7186307906E-02
guidesymcheck> mean and sd:         0.3788880146        0.3271099890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3682574952        1.3682574952       -3.6280249895
guidesymcheck> mean and sd:         0.3718618743        0.3130984719 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31394 E=    -120.199230466179     steps=   68 RMS= 0.79361E-02 Markov E=    -120.645848815087     t=     1906.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31395 E=    -120.585282564502     steps=   65 RMS= 0.75018E-02 Markov E=    -120.645848815087     t=     1906.1
guidesymopt> initial guidesym value for identity orientation=    -20.59893345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.85679894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92758134     iterations=    12 aa    -0.944549        0.513039        0.396806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88361572     iterations=    11 aa      3.03492       -0.306007        0.714226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92758134     iterations=    18 aa      1.93646       -0.808530        0.392010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92758134     iterations=    13 aa     0.877816         1.23581        -2.55392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68127667     iterations=     8 aa    -0.469191       -0.423391         2.87477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79030279     iterations=    16 aa     -1.16008       -0.608881E-01    -1.60512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17074149     iterations=    12 aa    -0.676574        0.147596       -0.917785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47292925     iterations=     9 aa     0.500400        -1.04920         2.54031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92758134     iterations=     9 aa     0.572913         1.26254        -2.24863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68300675     iterations=     8 aa    -0.898873         1.65160        0.306108    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.85679894     iterations=    14 aa      2.95466        -1.15008         1.36296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73460794     iterations=     9 aa    -0.180666        0.465506E-01   -0.842235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73910511     iterations=    13 aa     0.875213        0.174938         2.06447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58105750     iterations=    15 aa     -1.33996         1.11362        -1.24313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68173095     iterations=    12 aa     -1.43516        -1.11705         2.46649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73910511     iterations=    13 aa     0.590731       -0.444780        0.472840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79030279     iterations=    15 aa     0.439062         2.11243        0.498125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68586400     iterations=     8 aa    -0.142498        0.684549E-01    0.422167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53362710     iterations=    14 aa     0.281815        -1.44899        0.616702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82641010     iterations=     8 aa      2.15480        0.755174E-01    0.659799    
guidesymopt> BEST orientation guidesym value     -21.85679894     for aa     0.8285621257        0.3333019639       -0.8245784959     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5852826     RMS=    0.7501762620E-02
guidesymcheck> mean and sd:         0.3731630406        0.3158029451 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3852270892        0.3480743676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5193579395        1.8538970486       -3.5784864447
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31396 E=    -120.592735999739     steps=   70 RMS= 0.59938E-02 Markov E=    -120.585282564502     t=     1906.1
guidesymopt> initial guidesym value for identity orientation=    -20.70718800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76851411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73847549     iterations=    10 aa     -1.18220       -0.395237        -1.01515    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.76851411     iterations=    13 aa    -0.398971         1.00534         2.04966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71063940     iterations=    11 aa     0.760797        -1.80312        -1.97256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87745072     iterations=    10 aa     -1.63128         1.53914        0.164236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80705363     iterations=    14 aa    -0.162238       -0.805586E-01    0.654949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52888444     iterations=    10 aa      2.07004       -0.587239       -0.996562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79593732     iterations=    13 aa     0.957044        -1.00496         2.47541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85516226     iterations=    11 aa     -1.47971        -1.36230        -1.16386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65423296     iterations=    12 aa    -0.211194         1.86327       -0.178186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71063940     iterations=    18 aa      1.03942        -1.49361        -1.69609    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80705363     iterations=     8 aa     0.605580E-02   -0.261215         2.91207    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.76851411     iterations=     8 aa     0.158687        -2.39677        0.815308    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.76851411     iterations=    10 aa      2.63958        -1.47794         1.39555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65423296     iterations=    10 aa     0.171571        -1.26074       -0.184217    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.76851411     iterations=    13 aa      1.04741       -0.433018        -2.25694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93044223     iterations=    14 aa    -0.285697         1.09330        -1.04601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80705363     iterations=    12 aa      1.84650         2.37583        0.188279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52895809     iterations=     7 aa    -0.528605         2.87223        0.183583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84344420     iterations=     6 aa      1.24418        0.736805        -1.52620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98561199     iterations=    16 aa    -0.475827        0.903805         2.73517    
guidesymopt> BEST orientation guidesym value     -21.76851411     for aa     0.1586865091        -2.396765539        0.8153083561     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5927360     RMS=    0.5993767189E-02
guidesymcheck> mean and sd:         0.3761642682        0.2949595497 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3713875055        0.2867022179 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31397 E=    -120.144887180151     steps=   92 RMS= 0.77274E-02 Markov E=    -120.592735999739     t=     1906.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31398 E=    -120.494570092060     steps=  115 RMS= 0.45559E-02 Markov E=    -120.592735999739     t=     1906.3
guidesymopt> initial guidesym value for identity orientation=    -20.76331628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.81153920    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85102435     iterations=    28 aa     -1.39558         1.74569       -0.448702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32742446     iterations=     7 aa     -1.65012       -0.747933E-01    -2.50450    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.81153920     iterations=     4 aa      1.07757       -0.331204        -2.08372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81911387     iterations=     9 aa     -1.80976        -1.88007        -1.49295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65943360     iterations=    14 aa    -0.230119         1.29088       -0.932495    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.81153920     iterations=    15 aa     0.986762        0.111979        -1.34337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81151048     iterations=    28 aa      1.66260        0.428634        -2.18064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79960704     iterations=     9 aa      1.51590        0.197801        0.832701E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.81153920     iterations=    19 aa     0.815428        0.446366       -0.628924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90677757     iterations=    13 aa     0.147592        0.738929         1.51623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58463914     iterations=    15 aa     -1.36851         1.38248        0.756063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89374010     iterations=    14 aa    -0.602353        -1.92095         3.07985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89374010     iterations=    13 aa    -0.650662        0.924521       -0.599672    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.81153920     iterations=    12 aa     -2.32246       -0.305268       -0.748771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92477322     iterations=     7 aa     0.842188        -2.15553        0.397491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79960704     iterations=    16 aa     -1.57408       -0.361623        0.156584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58463914     iterations=    16 aa    -0.891459        -1.11973        -1.51915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79960704     iterations=    11 aa     0.813895         1.53697         1.48515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78545387     iterations=     9 aa      1.90889       -0.846859       -0.698489E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65059841     iterations=     8 aa    -0.844827         1.02525        -2.93359    
guidesymopt> BEST orientation guidesym value     -21.81153920     for aa      1.077572781       -0.3312035052        -2.083715660     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4945701     RMS=    0.4555904050E-02
guidesymcheck> mean and sd:         0.3602897987        0.2915423540 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3209671125        1.3209671125       -3.6493832451
guidesymcheck> mean and sd:         0.3679319315        0.2931169771 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31399 E=    -119.954988444244     steps=   99 RMS= 0.71240E-02 Markov E=    -120.494570092060     t=     1906.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31400 E=    -120.800277775086     steps=   82 RMS= 0.68460E-02 Markov E=    -120.494570092060     t=     1906.4
guidesymopt> initial guidesym value for identity orientation=    -20.76697709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.83582547    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.83582547     iterations=    14 aa     0.414720        0.784787        0.488839    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61251992     iterations=    15 aa     0.384535        -2.12738        -2.18448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83606963     iterations=     9 aa      1.71330        -1.28145        0.140441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84131062     iterations=    12 aa     -2.38923        0.201938        0.858986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84086361     iterations=    15 aa      1.28234        0.869578        -1.72258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88990729     iterations=     8 aa     -1.21545        -2.97153       -0.211416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75090727     iterations=    20 aa     0.113554         2.18954        0.673412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83606963     iterations=    13 aa     0.486637E-01     1.12648        -1.54365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.83582547     iterations=    16 aa     0.879848        0.263653       -0.991999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56925183     iterations=    16 aa     -2.30327        0.219279E-01     1.61373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82080644     iterations=    12 aa     -1.13008        -1.31862         3.06596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75090727     iterations=    13 aa     -1.28370         2.08955         1.27697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32357317     iterations=     7 aa      2.57719        0.745527        -1.17704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78409431     iterations=     8 aa    -0.987249       -0.898764         2.22351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.83582547     iterations=    11 aa     0.679413        0.560149       -0.249721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75090727     iterations=    11 aa     0.905870        -1.03663         2.38278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84131062     iterations=    12 aa    -0.134113         2.31572       -0.629578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85025048     iterations=    11 aa      3.10185        0.120602        0.721108    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.83582547     iterations=    15 aa    -0.164016        -2.36066        0.697341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72210204     iterations=    11 aa     -1.74785        0.209662       -0.980626    
guidesymopt> BEST orientation guidesym value     -21.83582547     for aa     0.9658440288        0.4643666499E-01    -1.440799938     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8002778     RMS=    0.6845988637E-02
guidesymcheck> mean and sd:         0.3759360999        0.3071761702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3131945344        1.3131945344       -3.7059166832
guidesymcheck> mean and sd:         0.3778075976        0.3566405954 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1738290444        2.4410278752       -3.7694445628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31401 E=    -120.105963185287     steps=  145 RMS= 0.61278E-02 Markov E=    -120.800277775086     t=     1906.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31402 E=    -119.302300953208     steps=   76 RMS= 0.72965E-02 Markov E=    -120.800277775086     t=     1906.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31403 E=    -120.390781767315     steps=  110 RMS= 0.63938E-02 Markov E=    -120.800277775086     t=     1906.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31404 E=    -120.920086457723     steps=   61 RMS= 0.61800E-02 Markov E=    -120.800277775086     t=     1906.7
guidesymopt> initial guidesym value for identity orientation=    -20.81299343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85764719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75949394     iterations=     9 aa     0.612635         1.39336        -1.86753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73549642     iterations=    22 aa     -1.39244        0.959588        -2.52456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73549642     iterations=    10 aa     -1.10449       -0.514720       -0.824363    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.86073063     iterations=    10 aa     -2.22052         1.65668        -1.28162    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.86073063     iterations=    14 aa     -2.45071        0.241631       -0.913072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61202689     iterations=    12 aa    -0.447281        -1.48499       -0.233698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95370319     iterations=    26 aa     0.917266       -0.277317         1.15013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53531830     iterations=     5 aa      1.01608        -1.12884        -1.08134    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85319581     iterations=    11 aa    -0.377831         1.08608        -1.27088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55099180     iterations=     7 aa     0.282864         1.05255         2.42555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71369831     iterations=    13 aa     -2.25425        0.860124E-01     1.55507    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74835321     iterations=    10 aa     -1.52623        -2.23410         1.37669    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71369831     iterations=     9 aa      1.30850       -0.543265         1.47997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82343426     iterations=     5 aa     -2.89692       -0.613915       -0.647421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75949394     iterations=     7 aa    -0.949045        0.838004        0.259502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71369831     iterations=    10 aa     0.585184        -1.12691        0.297970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95370319     iterations=    16 aa     -1.84999         1.29866        0.324659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85764719     iterations=    11 aa     0.573869E-01   -0.145238E-01     1.09003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95370319     iterations=    11 aa      1.07984        0.210185         2.03158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71369831     iterations=     7 aa     -2.31937       -0.131393         1.64854    
guidesymopt> BEST orientation guidesym value     -21.86073063     for aa     -2.220521047         1.656676248        -1.281624202     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9200865     RMS=    0.6180013970E-02
guidesymcheck> mean and sd:         0.3895900851        0.3598206664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8677253531        1.8677253531       -3.7784125619
guidesymcheck> mean and sd:         0.3793425271        0.3158018541 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31405 E=    -120.079222954318     steps=   88 RMS= 0.57847E-02 Markov E=    -120.920086457723     t=     1906.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31406 E=    -120.920565323444     steps=   55 RMS= 0.53281E-02 Markov E=    -120.920086457723     t=     1906.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31407 E=    -120.052158280638     steps=   92 RMS= 0.78272E-02 Markov E=    -120.920565323444     t=     1906.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31408 E=    -120.381773469968     steps=   61 RMS= 0.77871E-02 Markov E=    -120.920565323444     t=     1906.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31409 E=    -119.842124897010     steps=  124 RMS= 0.64748E-02 Markov E=    -120.920565323444     t=     1907.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31410 E=    -119.646020223630     steps=   79 RMS= 0.56052E-02 Markov E=    -120.920565323444     t=     1907.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31411 E=    -120.892596526914     steps=   64 RMS= 0.51742E-02 Markov E=    -120.920565323444     t=     1907.0
guidesymopt> initial guidesym value for identity orientation=    -20.84571933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88069389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47708305     iterations=    15 aa     -1.35967         1.93725        0.598988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62361881     iterations=    14 aa     0.763419       -0.243383         2.07035    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88069389     iterations=    10 aa     0.446874E-01   -0.301586E-01    0.556923    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.93760864     iterations=    16 aa    -0.314355        -2.32974        0.625325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73969531     iterations=    13 aa    -0.541932       -0.224785         2.13236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76295827     iterations=    11 aa      1.19072        -1.26716        -1.51253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71800458     iterations=    10 aa      1.45814         1.23528        0.440271E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99901146     iterations=    33 aa    -0.640916         2.18769       -0.409708    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.93760864     iterations=    14 aa     -2.45963        0.436168       -0.983411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02823353     iterations=     9 aa     -1.10596        0.925784E-01     1.13368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85957590     iterations=    10 aa     0.225065        -1.03030        -1.60887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73969531     iterations=     8 aa    -0.530166       -0.540932E-01     1.56553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02823353     iterations=    20 aa     -1.14880       -0.990789E-01     1.43476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92824058     iterations=    17 aa     -2.18328       -0.685798        -1.70362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70513817     iterations=    13 aa      1.54262        -2.03308        -1.68187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91577076     iterations=    11 aa      1.59325         1.41753       -0.244957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99901146     iterations=    20 aa      1.04930         2.29572        -1.07806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91577076     iterations=    15 aa      1.90359         1.03442       -0.511560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76357706     iterations=    14 aa     -1.75686       -0.604256        -2.53371    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60508483     iterations=     9 aa     0.532240        -1.58473        -1.69473    
guidesymopt> BEST orientation guidesym value     -21.93760864     for aa     -2.459631440        0.4361681911       -0.9834106249     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8925965     RMS=    0.5174199886E-02
guidesymcheck> mean and sd:         0.3838323319        0.3520906312 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8013342637        1.8013342637       -3.7587934962
guidesymcheck> mean and sd:         0.3724478238        0.3084950325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31412 E=    -119.612631353105     steps=   79 RMS= 0.54928E-02 Markov E=    -120.892596526914     t=     1907.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31413 E=    -119.231029706346     steps=   83 RMS= 0.78529E-02 Markov E=    -120.892596526914     t=     1907.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31414 E=    -119.782702562720     steps=   80 RMS= 0.69141E-02 Markov E=    -120.892596526914     t=     1907.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31415 E=    -119.985323860057     steps=   87 RMS= 0.78198E-02 Markov E=    -120.892596526914     t=     1907.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31416 E=    -119.335081589143     steps=  162 RMS= 0.75793E-02 Markov E=    -120.892596526914     t=     1907.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31417 E=    -120.748408277842     steps=   74 RMS= 0.74746E-02 Markov E=    -120.892596526914     t=     1907.4
guidesymopt> initial guidesym value for identity orientation=    -20.87448615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.75588234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06625092     iterations=     7 aa    -0.916623         2.04835       -0.281496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81835936     iterations=    10 aa     0.846636E-01    -2.35044        -1.20621    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94807374     iterations=    11 aa     -1.69977        -2.27075        -1.32077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81835936     iterations=    11 aa      2.12813       -0.294258E-01    0.553542    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.75588234     iterations=    16 aa     0.131895        0.931668         1.11507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54165555     iterations=     9 aa     -1.16371        0.948554        -2.04983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06625092     iterations=    34 aa     0.297641       -0.881687       -0.656813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62074803     iterations=     8 aa     -1.50973         1.40044        0.755870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72518538     iterations=    12 aa     0.909895         1.23372        0.695770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93276681     iterations=    10 aa    -0.948046       -0.459271       -0.885446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89357247     iterations=     8 aa      1.85833        -1.12058         1.47835    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.75588234     iterations=    12 aa     0.229304        0.894068        0.910718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54165555     iterations=     7 aa     0.362505         2.09699         1.12085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89357247     iterations=     8 aa      2.10986       -0.852634         1.64553    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.75588234     iterations=    14 aa     0.150866        0.924995         1.07619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55352071     iterations=    10 aa    -0.543526         2.27870        0.544673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93276681     iterations=     7 aa     0.789982        -1.05769         2.26983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72199543     iterations=    13 aa      1.39735        0.729529        0.528237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72518538     iterations=    14 aa    -0.462641E-01    -1.90897         1.52771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55601471     iterations=     8 aa    -0.851214        -2.05299        -1.40971    
guidesymopt> BEST orientation guidesym value     -21.75588234     for aa     0.1318949537        0.9316677035         1.115068992     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7484083     RMS=    0.7474634526E-02
guidesymcheck> mean and sd:         0.3916494198        0.3049189228 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3845466661        0.3105067120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4193883004        2.4208131437       -3.8007102396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31418 E=    -120.748428003905     steps=   77 RMS= 0.60159E-02 Markov E=    -120.748408277842     t=     1907.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31419 E=    -119.221880476731     steps=  106 RMS= 0.58540E-02 Markov E=    -120.748428003905     t=     1907.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31420 E=    -120.748081125365     steps=   82 RMS= 0.78570E-02 Markov E=    -120.748428003905     t=     1907.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31421 E=    -120.744244084434     steps=   54 RMS= 0.78843E-02 Markov E=    -120.748081125365     t=     1907.6
guidesymopt> initial guidesym value for identity orientation=    -20.84544418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94860172    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.77708421     iterations=    18 aa    -0.440890         1.01234         2.12663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94860172     iterations=    17 aa      3.05415        0.253335        0.108586    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.77708421     iterations=    12 aa    -0.199671         1.00414         1.74178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94860172     iterations=    15 aa     0.483083        -3.02516       -0.106524    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65580379     iterations=    17 aa    -0.940531        -1.00830         2.25181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94860172     iterations=    21 aa    -0.823770E-01    0.621377E-01    0.545574E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.77708421     iterations=     8 aa      1.20050        -2.30781         1.16280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42391514     iterations=     9 aa    -0.590230        -1.14043        -1.24897    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42391514     iterations=     7 aa     -1.42114         1.43849        0.702498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38418935     iterations=    11 aa     0.554469        -1.14671         1.22217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65580379     iterations=    12 aa    -0.937279E-01    -2.40129        -1.28688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21942924     iterations=     9 aa     -1.93660        0.388745         1.53651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83966181     iterations=     7 aa     -2.16783        -1.67647       -0.500321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87665257     iterations=    15 aa     -2.34472        -1.35075         1.25759    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.77708421     iterations=    12 aa     0.389591        -2.40908        0.912212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46901476     iterations=    14 aa     0.958884       -0.828387        0.617374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46901476     iterations=     8 aa     -1.99946        0.499083         1.08405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20228170     iterations=     9 aa      1.46114       -0.327301         2.40912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74516398     iterations=    14 aa      1.03766        -2.07890       -0.437767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69823327     iterations=     9 aa     -1.11394       -0.779238         2.72944    
guidesymopt> BEST orientation guidesym value     -21.77708421     for aa     0.3895905563        -2.409078013        0.9122124820     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7442441     RMS=    0.7884342178E-02
guidesymcheck> mean and sd:         0.3866897528        0.3149540333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3732223884        1.3732223884       -3.7923708179
guidesymcheck> mean and sd:         0.3922383167        0.3085724524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31422 E=    -120.746951230882     steps=   57 RMS= 0.75194E-02 Markov E=    -120.744244084434     t=     1907.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31423 E=    -120.105898828329     steps=  121 RMS= 0.76675E-02 Markov E=    -120.746951230882     t=     1907.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31424 E=    -120.146346306457     steps=   74 RMS= 0.74568E-02 Markov E=    -120.746951230882     t=     1907.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31425 E=    -119.438167931089     steps=   72 RMS= 0.65782E-02 Markov E=    -120.746951230882     t=     1907.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31426 E=    -120.737616864545     steps=  106 RMS= 0.72765E-02 Markov E=    -120.746951230882     t=     1907.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31427 E=    -120.923584853436     steps=  135 RMS= 0.53543E-02 Markov E=    -120.746951230882     t=     1908.0
guidesymopt> initial guidesym value for identity orientation=    -20.78795903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.81299530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80565522     iterations=    15 aa     0.339517E-01    0.326620E-02   -0.300933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67193909     iterations=    10 aa    -0.505120       -0.934399        0.224022    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.81299530     iterations=    15 aa     0.323927        -2.42648        0.877225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67193909     iterations=    12 aa     -1.18163       -0.116964        -1.52668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62964126     iterations=     9 aa     0.624124         1.05376        -2.68631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38594478     iterations=    21 aa     -2.33447       -0.805049         1.72463    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.81299530     iterations=    15 aa     0.896461        0.204620        -1.11336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27095742     iterations=    13 aa     -1.53463         1.58104         1.22417    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.81299530     iterations=    12 aa      2.53521        -1.60413         1.36788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63543788     iterations=    11 aa    -0.864737        0.550019       -0.115969E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15863873     iterations=     9 aa     0.830926       -0.498481         1.85771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80565522     iterations=    11 aa     -1.58876         2.69866       -0.510539E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.81299530     iterations=    16 aa      1.01128       -0.645096        -2.54283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80706838     iterations=    15 aa      1.75781        0.344596        -2.32374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69202357     iterations=     7 aa      1.61595        -1.48784        0.131338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69202357     iterations=    12 aa    -0.926115        0.342027        0.934636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83150924     iterations=     7 aa     0.894375         2.35634        -1.02766    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.81299530     iterations=    22 aa     0.964000        0.158280E-01    -1.49725    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.81299530     iterations=    21 aa     0.991136       -0.784941        -2.71650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69202357     iterations=    19 aa    -0.738788        0.601621        0.327953    
guidesymopt> BEST orientation guidesym value     -21.81299530     for aa     0.9911356481       -0.7849410215        -2.716498179     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9235849     RMS=    0.5354299831E-02
guidesymcheck> mean and sd:         0.3886901313        0.3242937284 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3788656632        0.3222719094 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31428 E=    -120.139271411344     steps=   65 RMS= 0.67670E-02 Markov E=    -120.923584853436     t=     1908.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31429 E=    -120.225488151197     steps=   96 RMS= 0.42395E-02 Markov E=    -120.923584853436     t=     1908.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31430 E=    -120.380600418215     steps=   71 RMS= 0.79082E-02 Markov E=    -120.923584853436     t=     1908.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31431 E=    -120.553342820734     steps=  141 RMS= 0.79530E-02 Markov E=    -120.923584853436     t=     1908.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31432 E=    -119.314485968260     steps=   77 RMS= 0.69019E-02 Markov E=    -120.923584853436     t=     1908.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31433 E=    -120.892040487251     steps=   69 RMS= 0.59221E-02 Markov E=    -120.923584853436     t=     1908.3
guidesymopt> initial guidesym value for identity orientation=    -20.86961624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88303632    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87458798     iterations=     8 aa    -0.981642        0.121337         1.32327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30319868     iterations=     6 aa    -0.766419       -0.306179        -3.00472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57825760     iterations=     9 aa      1.07374         1.05759        0.379003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74909186     iterations=    14 aa    -0.519305       -0.935017        0.214130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42964994     iterations=     6 aa     -1.12763        -1.10006        -2.08100    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89499252     iterations=    24 aa     -1.78241        -1.54488       -0.835682    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.76566843     iterations=    19 aa     -1.62603        -1.59675       -0.528062E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17392468     iterations=     7 aa    -0.577280       -0.244611        0.431884    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.76566843     iterations=    11 aa     0.767739E-01    0.922591         1.23422    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.76566843     iterations=     8 aa     0.985631       -0.916169E-01    -1.70911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78344319     iterations=    17 aa     -1.04681        0.223447        0.770979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47902079     iterations=    11 aa     0.318317E-02    0.593546        -2.07282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53021426     iterations=     9 aa      1.99803        0.323207       -0.494749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48730550     iterations=    11 aa      1.53080       -0.378579       -0.636889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86463980     iterations=    23 aa     0.909548         2.36566        -1.05199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48730550     iterations=    18 aa     -1.60270        0.240303       -0.479697    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.76566843     iterations=    10 aa    -0.314060        0.985569         1.95113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48730550     iterations=    13 aa     0.322642        -2.17925        -2.26738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01773657     iterations=    11 aa    -0.976922        -2.41266        0.655250E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84659975     iterations=     8 aa     0.426971        0.832794E-01    0.114607    
guidesymopt> BEST orientation guidesym value     -21.76566843     for aa     0.7677391968E-01    0.9225905709         1.234221645     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8920405     RMS=    0.5922126140E-02
guidesymcheck> mean and sd:         0.4247653692        0.4592369808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        3.0131256090        3.0131256090       -3.3679793584
guidesymcheck> mean and sd:         0.3971453821        0.3867996220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.2200080357        5.2331336447       -3.3679793584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31434 E=    -119.666094469349     steps=   98 RMS= 0.63677E-02 Markov E=    -120.892040487251     t=     1908.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31435 E=    -120.957574601549     steps=   69 RMS= 0.61092E-02 Markov E=    -120.892040487251     t=     1908.5
guidesymopt> initial guidesym value for identity orientation=    -20.72510994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73046238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66384728     iterations=    11 aa     0.877709       -0.322262        0.122862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63757327     iterations=    14 aa     0.377225         1.09840        -1.54850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89846879     iterations=     7 aa      1.46423        -2.38834        0.738695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89320808     iterations=    15 aa     -1.64724         1.54993        0.121331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76455362     iterations=    15 aa      2.63932        0.885413         2.05009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72347521     iterations=    16 aa     -1.10806         2.11389         1.25984    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.73046238     iterations=    19 aa      3.11768       -0.922699         1.35959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89320808     iterations=    16 aa     -2.25164        0.630104        0.619943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49303896     iterations=     5 aa     -1.08937        -1.32198        0.748285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63757327     iterations=    12 aa      1.30229         3.15799         1.54546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60743771     iterations=    12 aa    -0.721492        0.567363        0.343310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47923048     iterations=    12 aa    -0.609650        -1.00301        0.879405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79895593     iterations=    12 aa     0.401359       -0.245038        -1.26218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11726194     iterations=    18 aa     -1.44849         2.50055         1.15660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47923048     iterations=    15 aa     0.462562        -1.43879         2.32587    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.73046238     iterations=    14 aa    -0.900606        0.930746         2.76474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73323093     iterations=    12 aa    -0.313784E-01   -0.111412         2.70966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20228511     iterations=     9 aa     0.281316         2.81484        0.831660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73215411     iterations=     8 aa     0.679899       -0.750859       -0.175819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72347521     iterations=    12 aa     0.314910        -1.16295         1.61452    
guidesymopt> BEST orientation guidesym value     -21.73046238     for aa     0.6511308131        0.5863859586       -0.1584227422     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9575746     RMS=    0.6109189268E-02
guidesymcheck> mean and sd:         0.3955654655        0.3265533386 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3759609123        0.2999865944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31436 E=    -120.892228447239     steps=   62 RMS= 0.73094E-02 Markov E=    -120.957574601549     t=     1908.5
guidesymopt> initial guidesym value for identity orientation=    -20.82071217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.87740432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58736287     iterations=     8 aa     -1.00830        -1.42297        0.885054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84182024     iterations=    13 aa      1.05794         2.88030        0.204229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51180840     iterations=    13 aa     -1.74765       -0.693518        -2.61779    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.87740432     iterations=    15 aa     0.872392        0.249770        -1.02035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76799108     iterations=    13 aa     0.396200         1.07176        -2.37877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28268376     iterations=     9 aa    -0.364398         2.50839        0.237211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84389460     iterations=    12 aa     -1.79448         1.15205        0.190688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59710004     iterations=     8 aa      2.36109         1.31712         1.55498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41575536     iterations=     7 aa     0.594295       -0.198368         1.68951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41575536     iterations=     7 aa     0.176277         2.61930       -0.321100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88295892     iterations=    13 aa    -0.443460        -1.80366       -0.433215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88295892     iterations=    22 aa     -1.39955        0.658683         1.76577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89676796     iterations=    10 aa     0.433797       -0.630459E-02   -0.247694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98150049     iterations=    21 aa     0.731203       -0.503029        0.484050    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.87740432     iterations=    11 aa     0.281728        0.844642        0.793110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84182024     iterations=     7 aa    -0.649173E-01    0.196323        -2.71916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55726421     iterations=     7 aa     -1.68763        -1.79920        0.743490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59642524     iterations=    12 aa      1.95303        -1.17386        -1.31336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98150049     iterations=    15 aa      1.92203         1.99800        -1.29612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75852250     iterations=    12 aa     0.624127E-01     1.22333        -1.77329    
guidesymopt> BEST orientation guidesym value     -21.87740432     for aa     0.5629764163        0.6573911176        0.7068625570E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8922284     RMS=    0.7309370647E-02
guidesymcheck> mean and sd:         0.3918119455        0.3309305648 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3782936846        0.3234657099 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31437 E=    -120.181812467160     steps=   65 RMS= 0.63840E-02 Markov E=    -120.892228447239     t=     1908.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31438 E=    -120.956944701383     steps=   70 RMS= 0.77669E-02 Markov E=    -120.892228447239     t=     1908.6
guidesymopt> initial guidesym value for identity orientation=    -20.70458195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72718357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78613352     iterations=    13 aa     0.791417         1.14355        -1.13295    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.72718357     iterations=    14 aa     -2.38082         1.11945        -1.16352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89148006     iterations=     8 aa     0.512003E-02   -0.956475        -1.28830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60642824     iterations=    10 aa     0.270593        -1.24354        -1.17495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56619675     iterations=     7 aa     -1.55342        0.523938       -0.756578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78613352     iterations=    13 aa     0.824565        -1.68434        0.544864    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.72718357     iterations=    15 aa    -0.419548         1.00049         2.13124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56619675     iterations=    15 aa    -0.356086        -2.53689        -2.48547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63394998     iterations=     9 aa    -0.439423        0.810719       -0.420195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89148006     iterations=    20 aa      1.02486        0.921798E-01     1.77971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78613352     iterations=    10 aa     0.229011         1.29239       -0.408291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60969238     iterations=     6 aa     -1.34785       -0.664727         2.61206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74079853     iterations=    11 aa    -0.475758         2.20736        0.988336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74079853     iterations=    12 aa     0.551833        -1.14595         1.93342    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.72718357     iterations=    10 aa      1.70801        -2.14876         1.26535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73472646     iterations=    15 aa     -1.35293         1.65418       -0.171005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15200307     iterations=    10 aa     -2.61570         1.14802        0.876096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89148006     iterations=    13 aa      1.02154        0.776481E-01     1.75466    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.72718357     iterations=    13 aa      1.01214       -0.629805        -2.50854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70846418     iterations=    10 aa      2.38064        0.120796        0.695045    
guidesymopt> BEST orientation guidesym value     -21.72718357     for aa     -2.380824908         1.119450492        -1.163517994     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9569447     RMS=    0.7766891985E-02
guidesymcheck> mean and sd:         0.3782829724        0.3055601589 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4008902196        0.3324871650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31439 E=    -119.050740098111     steps=  112 RMS= 0.41455E-02 Markov E=    -120.956944701383     t=     1908.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31440 E=    -119.107687445375     steps=  132 RMS= 0.62802E-02 Markov E=    -120.956944701383     t=     1908.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31441 E=    -119.937839597618     steps=  152 RMS= 0.79228E-02 Markov E=    -120.956944701383     t=     1908.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31442 E=    -120.602827705846     steps=   97 RMS= 0.64564E-02 Markov E=    -120.956944701383     t=     1908.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31443 E=    -120.834541293610     steps=   56 RMS= 0.60548E-02 Markov E=    -120.956944701383     t=     1909.0
guidesymopt> initial guidesym value for identity orientation=    -20.83367488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.69144117    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46356591     iterations=    12 aa    -0.240062       -0.531810        -1.54532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91608559     iterations=     7 aa    -0.920353         1.99442       -0.457626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48942419     iterations=     8 aa     -2.24469        0.903719E-01     1.43125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92090759     iterations=    11 aa    -0.679205        0.782316       -0.432240    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.69144117     iterations=     9 aa     0.696811        0.465731       -0.447382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94179493     iterations=    12 aa      1.00568        -2.07295       -0.508329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94668483     iterations=    15 aa    -0.466283E-01    0.112260       -0.627895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60482383     iterations=     9 aa     -1.74534        0.143078         2.25971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84933620     iterations=    10 aa    -0.986986        -2.03423       -0.465190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88027283     iterations=     6 aa    -0.917322         2.05614       -0.299733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31869883     iterations=    10 aa     0.589637       -0.472882         1.47711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54173317     iterations=     8 aa     -1.10549        -1.54374         1.38274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51140691     iterations=    13 aa     -1.04022         1.21585        -2.42319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82505157     iterations=     7 aa    -0.271278E-01    0.605830         2.86997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57149716     iterations=    11 aa     0.481698        -1.95400         1.76709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91608559     iterations=    14 aa      1.06601       -0.150830E-01     1.32121    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.69144117     iterations=    12 aa     0.650828        0.520997       -0.285780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74228221     iterations=    10 aa     -1.27204         2.04498         1.33668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94179493     iterations=    24 aa    -0.645486        0.614652       -0.230165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54173317     iterations=    15 aa     0.513784         1.78647         2.00134    
guidesymopt> BEST orientation guidesym value     -21.69144117     for aa     0.6508281290        0.5209966055       -0.2857799662     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8345413     RMS=    0.6054758499E-02
guidesymcheck> mean and sd:         0.4118227143        0.4239552139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.5100476174        2.5100476174       -3.3054807209
guidesymcheck> mean and sd:         0.3583854210        0.3094733452 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4975164828        4.0075641002       -3.3054807209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31444 E=    -119.333977575101     steps=  109 RMS= 0.40222E-02 Markov E=    -120.834541293610     t=     1909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31445 E=    -120.892444945821     steps=   71 RMS= 0.67834E-02 Markov E=    -120.834541293610     t=     1909.1
guidesymopt> initial guidesym value for identity orientation=    -20.89103336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89884587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59976188     iterations=    10 aa    -0.660342E-01     2.15554        0.795675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89656160     iterations=    10 aa     0.700987       -0.470594        0.369597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32943081     iterations=    21 aa     0.441790         1.50245         2.44575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52569344     iterations=     9 aa    -0.938891        -1.42049        0.677094    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89884587     iterations=     9 aa    -0.979913         2.98550       -0.361545E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85648040     iterations=    14 aa    -0.786899        0.457359        0.649868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59976188     iterations=    16 aa    -0.540191       -0.944705        0.193256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69671390     iterations=    26 aa     -1.11988       -0.121064         1.29241    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89656160     iterations=    15 aa    -0.830800         2.18861       -0.426022    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89656160     iterations=     8 aa     -2.44837       -0.653905E-01    0.794625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59976188     iterations=     9 aa      1.04814         1.77019        0.114426    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89656160     iterations=     8 aa     0.974300        0.315426         2.04698    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89656160     iterations=    11 aa     0.976068        0.387478         2.16375    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.71543370     iterations=    16 aa     -2.31686       -0.493912       -0.625169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30308969     iterations=     9 aa    -0.503897        -1.06848       -0.370255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21993878     iterations=     5 aa     0.720097         2.40589       -0.861991E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46795277     iterations=    11 aa    -0.870141         1.83591        -1.87542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89656160     iterations=     8 aa    -0.624511       -0.958949        -2.50892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30308969     iterations=    13 aa     0.469415        -1.15157         1.08344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89656160     iterations=    22 aa     -1.47473         1.77039       -0.908459E-01
guidesymopt> BEST orientation guidesym value     -21.71543370     for aa     -2.316855086       -0.4939121432       -0.6251691239     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8924449     RMS=    0.6783379240E-02
guidesymcheck> mean and sd:         0.3933467154        0.3791478443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.1425897637        2.1425897637       -3.3599234848
guidesymcheck> mean and sd:         0.4009542857        0.3484399319 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31446 E=    -119.450080818025     steps=  118 RMS= 0.72738E-02 Markov E=    -120.892444945821     t=     1909.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31447 E=    -120.301307516579     steps=  106 RMS= 0.72628E-02 Markov E=    -120.892444945821     t=     1909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31448 E=    -120.891139782860     steps=   59 RMS= 0.49023E-02 Markov E=    -120.892444945821     t=     1909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31449 E=    -119.339217194380     steps=   81 RMS= 0.62987E-02 Markov E=    -120.891139782860     t=     1909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31450 E=    -120.706460613343     steps=   73 RMS= 0.62929E-02 Markov E=    -120.891139782860     t=     1909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31451 E=    -120.328312637485     steps=   57 RMS= 0.70552E-02 Markov E=    -120.891139782860     t=     1909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31452 E=    -120.706509538457     steps=   77 RMS= 0.78407E-02 Markov E=    -120.891139782860     t=     1909.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31453 E=    -120.890651118623     steps=   59 RMS= 0.62511E-02 Markov E=    -120.891139782860     t=     1909.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31454 E=    -120.890274083998     steps=   95 RMS= 0.73670E-02 Markov E=    -120.890651118623     t=     1909.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31455 E=    -120.891983933802     steps=   62 RMS= 0.52390E-02 Markov E=    -120.890274083998     t=     1909.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31456 E=    -120.144463857439     steps=   69 RMS= 0.72360E-02 Markov E=    -120.891983933802     t=     1909.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31457 E=    -120.889299685345     steps=   49 RMS= 0.63530E-02 Markov E=    -120.891983933802     t=     1909.7
guidesymopt> initial guidesym value for identity orientation=    -20.68942048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70425033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98685305     iterations=     8 aa     -1.06132       -0.447995         2.34767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69682836     iterations=    10 aa      2.63970         1.47488       -0.215831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22897807     iterations=     9 aa     -2.32476        0.745720        -1.90802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42419935     iterations=     7 aa    -0.885341E-01    -2.13745        -1.99296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74990823     iterations=    28 aa    -0.788694       -0.919403        -2.48894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49290698     iterations=    11 aa      1.98586       -0.759630        -1.33582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70816340     iterations=     7 aa    -0.209682        0.545331       -0.504640    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98685305     iterations=    13 aa    -0.422078        -2.39497       -0.870257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42419935     iterations=    11 aa     -1.40095        0.592515       -0.319758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69682836     iterations=    13 aa      3.10681       -0.238663       -0.280515    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98685305     iterations=     8 aa    -0.914806        0.215165         1.20810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42419935     iterations=     7 aa      1.40342       -0.882116       -0.551960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74990823     iterations=     9 aa     0.517101       -0.723325       -0.634125E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70425033     iterations=    19 aa     -2.33874        -2.10304        0.595389E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38028477     iterations=    10 aa      1.51049        0.870574E-01   -0.153649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48133377     iterations=    17 aa      1.53408        0.354250E-01   -0.789650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43842238     iterations=    14 aa    -0.961961        -1.64756       -0.826834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43842238     iterations=    16 aa    -0.582007         1.21213        0.646805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61632281     iterations=    12 aa    -0.143577         2.16485        0.839538    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98685305     iterations=    13 aa     0.449023        0.981118        -2.06677    
guidesymopt> BEST orientation guidesym value     -20.98685305     for aa     0.4490227481        0.9811178444        -2.066767042     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8892997     RMS=    0.6353028123E-02
guidesymcheck> mean and sd:         0.4614860347        0.3552625870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4513648334        0.3384260024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31458 E=    -120.175871640680     steps=  126 RMS= 0.60818E-02 Markov E=    -120.889299685345     t=     1909.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31459 E=    -119.492925035339     steps=   97 RMS= 0.73317E-02 Markov E=    -120.889299685345     t=     1909.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31460 E=    -120.660355695912     steps=  111 RMS= 0.72951E-02 Markov E=    -120.889299685345     t=     1909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31461 E=    -120.889833123772     steps=   59 RMS= 0.74452E-02 Markov E=    -120.889299685345     t=     1909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31462 E=    -119.446577290802     steps=  103 RMS= 0.71814E-02 Markov E=    -120.889833123772     t=     1910.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31463 E=    -121.042861772026     steps=  120 RMS= 0.76465E-02 Markov E=    -120.889833123772     t=     1910.1
guidesymopt> initial guidesym value for identity orientation=    -20.39206879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82914505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61700261     iterations=    11 aa     -1.46570        -2.95055        0.169085E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82914505     iterations=    14 aa      1.51116         2.71221         1.34769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25505177     iterations=    16 aa     0.231648         1.92395         2.02212    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82914505     iterations=    10 aa     0.171102        -2.38949       -0.695152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81652839     iterations=    15 aa    -0.493613        0.983998       -0.873886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81652839     iterations=    12 aa     -1.04890        0.272930        0.661725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67522948     iterations=    14 aa     -2.29494        0.867612        0.542047    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07124069     iterations=    25 aa     0.590211E-03    0.898997         1.39919    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07124069     iterations=    12 aa     -2.07806        -1.08697       -0.343610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61700261     iterations=    15 aa     -2.95052        -1.36263        0.169077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11128881     iterations=    10 aa     0.893157E-01   -0.657465        0.757862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67522948     iterations=    13 aa     0.950639        0.627657         2.84755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74537520     iterations=     9 aa     0.823818         2.33573        -1.17265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67522948     iterations=    12 aa     0.246050       -0.731255       -0.568862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07537070     iterations=    13 aa      1.06830        0.968028        0.778902E-04
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25505177     iterations=     7 aa     0.929863         1.38447         1.36185    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07124069     iterations=    12 aa    -0.859861        -2.18658        0.371410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33829355     iterations=    10 aa     -1.31809        -1.01950        -2.37160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57766408     iterations=     9 aa     -1.20637       -0.203394        -1.33142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74537520     iterations=    17 aa     -2.33457       -0.808699         1.16360    
guidesymopt> BEST orientation guidesym value     -21.07124069     for aa     0.5902114396E-03    0.8989970174         1.399190965     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0428618     RMS=    0.7646531489E-02
guidesymcheck> mean and sd:         0.4400619664        0.3545203426 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4544085679        0.3852369928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6266361274        2.0236158005       -3.3843573606
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31464 E=    -118.927994155611     steps=   83 RMS= 0.66841E-02 Markov E=    -121.042861772026     t=     1910.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31465 E=    -118.464912675593     steps=   84 RMS= 0.66975E-02 Markov E=    -121.042861772026     t=     1910.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31466 E=    -119.976878271905     steps=   88 RMS= 0.68133E-02 Markov E=    -121.042861772026     t=     1910.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31467 E=    -119.965770843681     steps=  100 RMS= 0.70416E-02 Markov E=    -121.042861772026     t=     1910.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31468 E=    -121.043193525667     steps=   71 RMS= 0.55116E-02 Markov E=    -121.042861772026     t=     1910.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31469 E=    -120.285940758359     steps=   63 RMS= 0.74798E-02 Markov E=    -121.043193525667     t=     1910.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31470 E=    -121.043486278654     steps=  126 RMS= 0.54295E-02 Markov E=    -121.043193525667     t=     1910.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31471 E=    -119.901548518549     steps=   83 RMS= 0.78568E-02 Markov E=    -121.043486278654     t=     1910.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31472 E=    -121.043121559497     steps=   85 RMS= 0.72720E-02 Markov E=    -121.043486278654     t=     1910.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31473 E=    -121.030143550233     steps=   60 RMS= 0.66705E-02 Markov E=    -121.043121559497     t=     1910.6
guidesymopt> initial guidesym value for identity orientation=    -20.35918135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67143991    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72215305     iterations=    12 aa     0.997278       -0.303431        0.907862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01246129     iterations=    10 aa      1.28710        -1.93412       -0.285893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70328099     iterations=     8 aa     -1.36834        0.509988        -2.21644    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01473250     iterations=    19 aa    -0.816781        0.332201        0.805270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28342370     iterations=    12 aa    -0.584781         1.81647         1.99082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18729658     iterations=    15 aa     -1.17532       -0.881042        -1.24360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72654059     iterations=    11 aa      1.52724         2.07372        -1.21578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44142810     iterations=    13 aa    -0.164027         1.42227       -0.164251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67143991     iterations=     9 aa    -0.191407       -0.122862        -1.45433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09892235     iterations=     7 aa     -1.95580       -0.854267        0.747150    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30816355     iterations=    11 aa     0.956601       -0.785980        -2.76261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27947277     iterations=    11 aa     0.461115        -1.90608        -2.09648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44142810     iterations=    12 aa      1.07717        -1.38788        0.657022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70328099     iterations=     9 aa     0.349023        -1.23652         1.62034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47384384     iterations=     8 aa     -1.85081        -1.10718        -1.46740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01246129     iterations=    18 aa     0.331241         1.00167        -2.20435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28385144     iterations=     6 aa     -1.38848       -0.111973         2.56762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28700241     iterations=    15 aa    -0.479667         1.96455        -1.64854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01473250     iterations=    14 aa      1.33119        -1.86250       -0.139676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67143991     iterations=    12 aa    -0.264468       -0.295382E-01    -2.36827    
guidesymopt> BEST orientation guidesym value     -21.30816355     for aa     0.9566006664       -0.7859803567        -2.762607170     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0301436     RMS=    0.6670501803E-02
guidesymcheck> mean and sd:         0.4379400806        0.3822894323 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4325376440        0.3810273309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8151668851        2.3988761840       -3.3923902426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31474 E=    -120.781736576931     steps=   94 RMS= 0.50142E-02 Markov E=    -121.030143550233     t=     1910.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31475 E=    -121.043320691117     steps=  102 RMS= 0.52302E-02 Markov E=    -121.030143550233     t=     1910.7
guidesymopt> initial guidesym value for identity orientation=    -20.32262311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67717001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29618980     iterations=    18 aa     0.989498       -0.352655        -2.15356    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69803983     iterations=    16 aa    -0.342183        -1.15167        -1.91672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67717001     iterations=    10 aa     0.130732       -0.203067         1.70718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67717001     iterations=    20 aa     0.735708E-01   -0.214853         1.22530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05681195     iterations=     8 aa      1.82303        -1.32114         1.70140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24340165     iterations=     8 aa     0.580091        -1.81975        -2.00348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19892250     iterations=     7 aa    -0.938022E-01   -0.875486         2.24249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24340165     iterations=     9 aa     -1.41764         1.04140        -1.02875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92746888     iterations=    21 aa    -0.775698        0.599572       -0.177714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69803983     iterations=     9 aa     0.640406       -0.772859       -0.152187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67717001     iterations=    11 aa    -0.194476       -0.126475        -1.41222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67717001     iterations=    11 aa     0.484401E-01   -0.217047         1.00559    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29618980     iterations=     8 aa     0.709270        0.466079       -0.444955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34174412     iterations=     7 aa      1.61884         1.31588       -0.813072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50939759     iterations=     7 aa     -2.01663         2.05184       -0.396810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92746888     iterations=    15 aa      1.96408       -0.913682        0.144892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48984314     iterations=    10 aa    -0.590945         2.25529         1.29606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27750036     iterations=     8 aa      1.35151        -1.43270        -2.09016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62881540     iterations=    12 aa    -0.650867         3.33669       -0.666532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92746888     iterations=    27 aa    -0.960367        0.253105        0.557370    
guidesymopt> BEST orientation guidesym value     -21.29618980     for aa     0.7092704225        0.4660794625       -0.4449546947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0433207     RMS=    0.5230246637E-02
guidesymcheck> mean and sd:         0.4376532490        0.3837288060 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4341550730        0.3855355389 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8275317759        2.4088191072       -3.3837888119
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31476 E=    -119.737439103029     steps=   79 RMS= 0.72838E-02 Markov E=    -121.043320691117     t=     1910.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31477 E=    -121.043349015514     steps=   61 RMS= 0.53654E-02 Markov E=    -121.043320691117     t=     1910.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31478 E=    -120.664116242948     steps=  100 RMS= 0.66801E-02 Markov E=    -121.043349015514     t=     1910.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31479 E=    -120.002087652639     steps=   87 RMS= 0.72783E-02 Markov E=    -121.043349015514     t=     1911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31480 E=    -121.042923684041     steps=   90 RMS= 0.68202E-02 Markov E=    -121.043349015514     t=     1911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31481 E=    -120.353761588024     steps=   66 RMS= 0.56351E-02 Markov E=    -121.042923684041     t=     1911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31482 E=    -118.738379823283     steps=  118 RMS= 0.79393E-02 Markov E=    -121.042923684041     t=     1911.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31483 E=    -121.029289790201     steps=   60 RMS= 0.66878E-02 Markov E=    -121.042923684041     t=     1911.1
guidesymopt> initial guidesym value for identity orientation=    -20.33913273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73677018    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85320167     iterations=    12 aa      2.33827       -0.151413        0.892811    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72885444     iterations=    14 aa     -1.12977       -0.815996        -2.78831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62657968     iterations=    12 aa     0.269025        -1.20250       -0.450009    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43998487     iterations=    10 aa     -1.76442         2.45230        -1.31937    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43998487     iterations=    15 aa     0.611440        0.572583       -0.118130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62106760     iterations=    10 aa     0.972442         1.04756        -1.39872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73677018     iterations=    11 aa      1.20117        -3.08559       -0.227368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73677018     iterations=    14 aa     0.362042E-01   -0.228667        0.880803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72885444     iterations=    14 aa     -2.27413        -1.68680         1.41457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72885444     iterations=    22 aa     0.257637       -0.907602       -0.621160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84713844     iterations=    17 aa      1.77447       -0.743361         2.99160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84713844     iterations=    18 aa      1.89262        0.871419       -0.619948    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43998487     iterations=    15 aa     0.174707        0.862016         1.04259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75306276     iterations=     7 aa     0.347405         2.21500        -1.27876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08273782     iterations=     7 aa     -2.35268        0.537267         1.34434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73677018     iterations=    13 aa     -3.09371        0.566779        0.351932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01155878     iterations=    14 aa      2.08377         1.29834         1.13675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73677018     iterations=     7 aa    -0.224091       -0.113159        -1.62828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28927860     iterations=    16 aa    -0.161420         2.15023        -1.85114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06477735     iterations=     9 aa    -0.621964        0.572920       -0.153734    
guidesymopt> BEST orientation guidesym value     -21.43998487     for aa     0.1747065053        0.8620161359         1.042589730     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0292898     RMS=    0.6687772449E-02
guidesymcheck> mean and sd:         0.3973286007        0.3332788835 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4159729360        0.3764010252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8075811014        2.4276785180       -3.3954779904
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31484 E=    -121.042452944914     steps=   70 RMS= 0.75246E-02 Markov E=    -121.029289790201     t=     1911.2
guidesymopt> initial guidesym value for identity orientation=    -20.31684201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72962314    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72962314     iterations=    11 aa     -2.37929         1.89375        0.317395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41451337     iterations=    19 aa     -1.29016        -1.90924       -0.555873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55708692     iterations=    12 aa     0.354424       -0.111845       -0.772853    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.42625941     iterations=    19 aa     0.327925        -2.45856        0.855482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61901956     iterations=    10 aa      1.07466       -0.700197        0.879534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34043234     iterations=    13 aa     -1.72442        0.114443       -0.977421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61435740     iterations=    11 aa      2.24511       -0.419393         1.65857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71331225     iterations=    10 aa    -0.887152       -0.910760        -2.50472    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71331225     iterations=    17 aa     0.931501       -0.320236         1.15888    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.42625941     iterations=    14 aa    -0.538074        0.952544         2.35148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28052999     iterations=     8 aa    -0.342656         1.36007       -0.968688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61435740     iterations=    13 aa     0.619430E-01     1.29246       -0.223481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71331225     iterations=    21 aa      1.04464       -0.816123E-01     1.61945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55708692     iterations=    11 aa     -2.72295       -0.566267        0.609469E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29782447     iterations=    10 aa    -0.387747         1.25193       -0.119361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76175627     iterations=    10 aa     -2.08818        -1.58619         1.46366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98792076     iterations=    15 aa      2.25110        0.560859        0.857706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71331225     iterations=     9 aa    -0.688720         2.12751       -0.328982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76175627     iterations=    12 aa      1.05729         1.18573         2.81411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48591759     iterations=    11 aa     -1.38728         2.12407         1.55473    
guidesymopt> BEST orientation guidesym value     -21.42625941     for aa     0.3279252831        -2.458559951        0.8554819644     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0424529     RMS=    0.7524572107E-02
guidesymcheck> mean and sd:         0.4182596255        0.3807144319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.8196090102        1.8196090102       -3.3857439016
guidesymcheck> mean and sd:         0.3960401054        0.3335631357 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31485 E=    -121.029796532603     steps=   70 RMS= 0.73544E-02 Markov E=    -121.042452944914     t=     1911.3
guidesymopt> initial guidesym value for identity orientation=    -20.33943306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72950865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43548223     iterations=     9 aa     0.323639        0.791007        0.689284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62362957     iterations=    10 aa     -1.78412        0.921432        0.808794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57618681     iterations=     7 aa     0.236038        0.338018         1.72299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34498167     iterations=    11 aa     -1.40302        -1.01397        0.866948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34498167     iterations=    10 aa     0.392780        -1.94866        -2.14041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71949083     iterations=    13 aa     0.130320        0.498840        0.801340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61702605     iterations=    10 aa     0.357366        -1.82019        0.160659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61702605     iterations=    14 aa     -1.64416        0.308093         2.14723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72950865     iterations=    13 aa     0.316061       -0.116295         2.98426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84882350     iterations=    10 aa      2.29254       -0.730256        -1.41897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06076597     iterations=    11 aa    -0.817197        0.269694        0.644921    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.43548223     iterations=    14 aa     0.983382       -0.476543        -2.34584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27625478     iterations=     8 aa     -1.68826        0.773353       -0.409458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84882350     iterations=    13 aa    -0.774840       -0.806676       -0.220761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72950865     iterations=    11 aa      2.98440       -0.930805       -0.351874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78063956     iterations=    13 aa     0.476415       -0.931988       -0.583147    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61702605     iterations=    25 aa     -1.35341        0.675014         1.72360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72950865     iterations=    13 aa      2.15378         2.00741       -0.169735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84980016     iterations=    12 aa      2.36745       -0.103378E-01    0.952415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84882350     iterations=    26 aa     -1.53176         1.92340         1.48439    
guidesymopt> BEST orientation guidesym value     -21.43548223     for aa     0.9833821225       -0.4765431308        -2.345837710     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0297965     RMS=    0.7354381836E-02
guidesymcheck> mean and sd:         0.3973971101        0.3326068539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4170631283        0.3766262786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8050311877        2.4205949896       -3.3911434253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31486 E=    -121.029648865944     steps=   67 RMS= 0.63320E-02 Markov E=    -121.029796532603     t=     1911.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31487 E=    -120.485676268425     steps=  116 RMS= 0.77590E-02 Markov E=    -121.029648865944     t=     1911.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31488 E=    -120.260196867695     steps=   70 RMS= 0.71379E-02 Markov E=    -121.029648865944     t=     1911.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31489 E=    -121.029457794408     steps=   58 RMS= 0.72324E-02 Markov E=    -121.029648865944     t=     1911.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31490 E=    -119.377937492784     steps=  124 RMS= 0.61523E-02 Markov E=    -121.029457794408     t=     1911.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31491 E=    -119.093971635911     steps=  102 RMS= 0.73974E-02 Markov E=    -121.029457794408     t=     1911.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31492 E=    -119.429463422277     steps=  139 RMS= 0.64583E-02 Markov E=    -121.029457794408     t=     1911.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31493 E=    -120.016079353500     steps=  139 RMS= 0.58524E-02 Markov E=    -121.029457794408     t=     1911.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31494 E=    -119.782566897151     steps=  115 RMS= 0.75570E-02 Markov E=    -121.029457794408     t=     1911.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31495 E=    -120.333359680740     steps=  110 RMS= 0.69310E-02 Markov E=    -121.029457794408     t=     1911.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31496 E=    -120.233503990125     steps=   88 RMS= 0.70412E-02 Markov E=    -121.029457794408     t=     1912.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31497 E=    -120.464973805074     steps=   69 RMS= 0.69675E-02 Markov E=    -121.029457794408     t=     1912.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31498 E=    -120.559993558862     steps=   88 RMS= 0.78969E-02 Markov E=    -121.029457794408     t=     1912.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31499 E=    -121.042877565772     steps=   95 RMS= 0.77972E-02 Markov E=    -121.029457794408     t=     1912.1
guidesymopt> initial guidesym value for identity orientation=    -20.31912880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10414206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30818843     iterations=    20 aa     0.669981        0.521853       -0.282392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66844262     iterations=    16 aa     -1.43281         1.54643       -0.725660E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45442202     iterations=    12 aa     -1.02961        -1.71102       -0.243884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77376362     iterations=     9 aa    -0.715322         1.74224       -0.564220E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33038699     iterations=     6 aa     -1.57232       -0.905954         1.03265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35655745     iterations=    13 aa     -1.51625        -1.86700        -1.93242    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30818843     iterations=    17 aa     -1.08897         3.07735        -1.30925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45442202     iterations=    12 aa      1.46580       -0.295755E-01    -2.13160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10414206     iterations=    26 aa    -0.266903        0.840124        -1.08108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70852625     iterations=    14 aa     0.841095        -1.11456         2.26148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37955196     iterations=    16 aa     -1.02940        -2.48408       -0.251517    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30818843     iterations=    21 aa     0.925258       -0.931264        -2.91404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77376362     iterations=    11 aa    -0.934598         1.63672        0.120717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49676776     iterations=    11 aa     0.960555E-01     2.07548         1.13818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66844262     iterations=     7 aa    -0.331802        -1.19904        -1.92693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51417181     iterations=     9 aa     0.851717E-01    0.899035       -0.930555E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77376362     iterations=    14 aa     -1.34733         1.35593        0.479116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78203690     iterations=    12 aa      3.02309        0.240088       -0.337819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70852625     iterations=     9 aa     -1.29199         2.05387         1.34298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70852625     iterations=    13 aa     -1.12406       -0.263982        -1.25141    
guidesymopt> BEST orientation guidesym value     -21.30818843     for aa     -1.088967342         3.077348789        -1.309247338     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0428776     RMS=    0.7797205965E-02
guidesymcheck> mean and sd:         0.4470273089        0.4171513886 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.8872412500        1.8872412500       -3.3894820564
guidesymcheck> mean and sd:         0.4116547103        0.3317948179 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31500 E=    -118.393386577503     steps=  182 RMS= 0.72396E-02 Markov E=    -121.042877565772     t=     1912.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31501 E=    -120.458279528047     steps=   74 RMS= 0.77395E-02 Markov E=    -121.042877565772     t=     1912.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31502 E=    -119.471683270718     steps=  148 RMS= 0.59636E-02 Markov E=    -121.042877565772     t=     1912.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31503 E=    -121.029933356133     steps=   59 RMS= 0.67148E-02 Markov E=    -121.042877565772     t=     1912.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31504 E=    -121.042550822118     steps=   58 RMS= 0.72939E-02 Markov E=    -121.042877565772     t=     1912.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31505 E=    -120.546150846724     steps=   79 RMS= 0.71931E-02 Markov E=    -121.042550822118     t=     1912.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31506 E=    -119.792243260778     steps=  116 RMS= 0.68678E-02 Markov E=    -121.042550822118     t=     1912.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31507 E=    -121.043234269224     steps=   75 RMS= 0.69841E-02 Markov E=    -121.042550822118     t=     1912.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31508 E=    -119.607599565101     steps=  115 RMS= 0.68007E-02 Markov E=    -121.043234269224     t=     1912.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31509 E=    -119.977395198336     steps=   68 RMS= 0.74251E-02 Markov E=    -121.043234269224     t=     1912.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31510 E=    -118.614160411143     steps=  158 RMS= 0.47040E-02 Markov E=    -121.043234269224     t=     1912.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31511 E=    -120.556220193436     steps=   71 RMS= 0.49102E-02 Markov E=    -121.043234269224     t=     1912.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31512 E=    -119.964327694469     steps=   90 RMS= 0.75966E-02 Markov E=    -121.043234269224     t=     1912.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31513 E=    -121.043036544463     steps=   58 RMS= 0.72280E-02 Markov E=    -121.043234269224     t=     1913.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31514 E=    -120.281741414107     steps=   85 RMS= 0.69402E-02 Markov E=    -121.043036544463     t=     1913.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31515 E=    -121.042405102287     steps=   73 RMS= 0.78471E-02 Markov E=    -121.043036544463     t=     1913.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31516 E=    -120.165307151608     steps=   92 RMS= 0.57345E-02 Markov E=    -121.042405102287     t=     1913.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31517 E=    -121.043501573155     steps=   95 RMS= 0.51589E-02 Markov E=    -121.042405102287     t=     1913.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31518 E=    -119.833513539363     steps=   68 RMS= 0.54991E-02 Markov E=    -121.043501573155     t=     1913.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31519 E=    -120.509011279727     steps=   70 RMS= 0.69524E-02 Markov E=    -121.043501573155     t=     1913.3
guidesymopt> initial guidesym value for identity orientation=    -20.44530152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61152891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48439119     iterations=    17 aa      1.39835       -0.614423       -0.439675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48439119     iterations=    13 aa      1.31635       -0.814841       -0.662383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36370062     iterations=     9 aa     0.715091         1.18574         2.63710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59347754     iterations=    10 aa    -0.931820       -0.850687        -2.64189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51762702     iterations=     8 aa     -1.19714         1.42764        0.444380    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61152891     iterations=    10 aa     -2.46616         1.80039        0.390800    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92120790     iterations=    12 aa      1.11752        -2.01789       -0.429698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48036572     iterations=     9 aa    -0.762678        -1.72869       -0.703818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30600817     iterations=    12 aa    -0.889379       -0.250488       -0.809877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61152891     iterations=     6 aa      2.78234        0.989537       -0.290780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35400962     iterations=     8 aa      1.11261        -1.74319        -2.32438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48439119     iterations=    16 aa     0.201912         2.19400         2.33550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55620824     iterations=    11 aa     -2.66970       -0.764391       -0.728685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49307031     iterations=     8 aa      2.81667       -0.682410        0.500181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14312448     iterations=    13 aa     -1.61949        -1.06445       -0.812447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21031176     iterations=     7 aa     0.114013       -0.905108        -2.00008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41258345     iterations=     7 aa     -1.16192         1.41649        -2.50550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48439119     iterations=    24 aa     -1.40939        -1.07787         1.19026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51762702     iterations=     9 aa    -0.162696         1.85223       -0.407168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80358350     iterations=    14 aa      1.67184        -1.32004        0.402362    
guidesymopt> BEST orientation guidesym value     -20.92120790     for aa      1.117519398        -2.017892394       -0.4296978371     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5090113     RMS=    0.6952429895E-02
guidesymcheck> mean and sd:         0.5309102816        0.4336615033 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1640710033        2.1640710033       -3.6524193641
guidesymcheck> mean and sd:         0.4914789006        0.3489853169 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31520 E=    -120.392775119486     steps=  135 RMS= 0.65450E-02 Markov E=    -120.509011279727     t=     1913.4
guidesymopt> initial guidesym value for identity orientation=    -20.55664087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87031351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68863025     iterations=    15 aa     -1.51342        -1.34204       -0.757336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79292663     iterations=    13 aa     0.520779         2.65393        -1.31932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74276753     iterations=    15 aa     -1.14825         2.93067        0.272134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68863025     iterations=     9 aa     -2.32056       -0.165611        -1.49919    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.73620857     iterations=    13 aa     -2.31245       -0.311031       -0.679210    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.73620857     iterations=    10 aa    -0.320242        -2.31410        0.688769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45046738     iterations=     8 aa    -0.122925         1.98185         2.38210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87031351     iterations=    27 aa      2.26349       -0.378424        0.494299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66024895     iterations=    14 aa     0.385511        0.241610        0.997295    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61855695     iterations=     7 aa      1.78637        0.632512         2.49900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55795591     iterations=     8 aa      1.54871       -0.138427        -1.05597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43573530     iterations=     8 aa      1.11748         1.40108         1.62727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51995480     iterations=    13 aa      1.15464        0.114204         1.45162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87545880     iterations=     9 aa    -0.307221        0.247963         1.38154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51995480     iterations=     9 aa     0.444488       -0.983271       -0.790849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43573530     iterations=    12 aa     -1.60196        0.175703        0.820270E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43573530     iterations=    11 aa    -0.159676         2.04881        -1.91752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75373061     iterations=     6 aa     -1.13715       -0.989794         2.44616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67047484     iterations=    10 aa    -0.243075         1.07606         2.75687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92357634     iterations=    10 aa     0.572832        0.804685E-01    -1.30732    
guidesymopt> BEST orientation guidesym value     -21.73620857     for aa    -0.3202423715        -2.314098237        0.6887693996     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3927751     RMS=    0.6544963376E-02
guidesymcheck> mean and sd:         0.3918169706        0.3600006815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8057454123        1.8057454123       -3.5221258794
guidesymcheck> mean and sd:         0.4146809894        0.3794188651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7531740116        1.7821367748       -3.6586880241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31521 E=    -120.116138080206     steps=  115 RMS= 0.77056E-02 Markov E=    -120.392775119486     t=     1913.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31522 E=    -120.213640755984     steps=  170 RMS= 0.74755E-02 Markov E=    -120.392775119486     t=     1913.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31523 E=    -120.586217040487     steps=  100 RMS= 0.66050E-02 Markov E=    -120.392775119486     t=     1913.6
guidesymopt> initial guidesym value for identity orientation=    -20.72279047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.03010892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97101326     iterations=    12 aa     0.431681         1.16008        -1.80830    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.03010892     iterations=    11 aa     0.460890        0.799236        0.481367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74816410     iterations=     9 aa    -0.492871         1.73069         1.92217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82591715     iterations=     8 aa      2.31019        0.141474       -0.964815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79511997     iterations=    12 aa    -0.985162        0.306649         1.91050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67741955     iterations=    12 aa     -2.16280       -0.887491        0.685685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73075706     iterations=     6 aa    -0.671029        -1.26159        -2.30592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63118241     iterations=     8 aa     -1.59823       -0.339715        0.506966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67240068     iterations=     9 aa      1.13150         1.72849        -1.17600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80664412     iterations=    13 aa     0.440277        0.376051E-01   -0.146401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67240068     iterations=     8 aa     -1.06094        -1.07894        -1.82513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71839820     iterations=    11 aa      1.01497        0.240314         1.32812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47818479     iterations=     7 aa     -2.11460         1.01965         1.68920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91310923     iterations=     8 aa    -0.407914         2.46755       -0.421659    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.03010892     iterations=    12 aa     -1.72107         2.40908        -1.43328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91310923     iterations=    15 aa     0.816847        0.918343E-01     1.96407    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.03010892     iterations=     5 aa    -0.673510         1.03940         2.46491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40368840     iterations=     7 aa     0.177125       -0.622383        0.554476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67240068     iterations=    13 aa     -1.52994         1.22032        0.797031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82591715     iterations=    10 aa    -0.667875       -0.748865       -0.152590    
guidesymopt> BEST orientation guidesym value     -22.03010892     for aa     0.4608898185        0.7992360346        0.4813667523     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5862170     RMS=    0.6604963590E-02
guidesymcheck> mean and sd:         0.3687464998        0.3527019730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7622846677        1.7622846677       -3.6462066720
guidesymcheck> mean and sd:         0.3620061818        0.3586037333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1265949502        2.1967078856       -3.4535351052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31524 E=    -120.633397225901     steps=   62 RMS= 0.52541E-02 Markov E=    -120.586217040487     t=     1913.7
guidesymopt> initial guidesym value for identity orientation=    -20.69476450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75567892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50009485     iterations=    20 aa      1.94717       -0.621938       -0.984280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68877644     iterations=    21 aa     -1.64755        0.220331       -0.232565    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.09881528     iterations=    10 aa     0.980712        0.935780E-01    -1.29166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87236776     iterations=    14 aa     -2.40801        0.750689        0.526930    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.09881528     iterations=    12 aa      1.97123        -2.00097         1.37681    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.09881528     iterations=    11 aa      1.04818       -0.215966        -1.83272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87236776     iterations=     8 aa     0.839224         2.50456       -0.794492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16042609     iterations=    11 aa     0.704875        0.521169        -1.00407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82671828     iterations=     9 aa     -2.34757        0.350029        0.791195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91900401     iterations=     9 aa      2.95346       -0.440802E-01   -0.283798E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96947321     iterations=    17 aa      2.21987        0.426974       -0.824111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40373875     iterations=     7 aa     -1.22460        0.673593        0.185225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77610036     iterations=    11 aa     -2.16392        0.268854        -2.32307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78584753     iterations=    13 aa     0.790253E-01    0.572071         2.42554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57678062     iterations=     7 aa     -1.71762         1.34282         1.50057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80521042     iterations=     8 aa    -0.947217        0.271821        0.286582E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08368914     iterations=    15 aa    -0.811108        0.594225         3.20670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80554378     iterations=    12 aa     -1.20324         1.45944        0.500977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97259125     iterations=    16 aa    -0.417191         1.07283       -0.835669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80322437     iterations=    13 aa    -0.833840        -3.05268         1.75136    
guidesymopt> BEST orientation guidesym value     -22.09881528     for aa      1.048182077       -0.2159656057        -1.832724785     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6333972     RMS=    0.5254089521E-02
guidesymcheck> mean and sd:         0.3591196917        0.3336575834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3519653272        0.3171138302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.3393982148        2.2462238609       -3.6739419308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31525 E=    -119.112662037245     steps=   98 RMS= 0.77427E-02 Markov E=    -120.633397225901     t=     1913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31526 E=    -119.698274451373     steps=  105 RMS= 0.74494E-02 Markov E=    -120.633397225901     t=     1913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31527 E=    -119.535066337991     steps=   77 RMS= 0.66216E-02 Markov E=    -120.633397225901     t=     1913.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31528 E=    -119.347404034144     steps=   86 RMS= 0.74683E-02 Markov E=    -120.633397225901     t=     1913.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31529 E=    -120.623723093926     steps=   66 RMS= 0.72136E-02 Markov E=    -120.633397225901     t=     1914.0
guidesymopt> initial guidesym value for identity orientation=    -20.71307970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.11831454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88134542     iterations=     9 aa     -1.09905        0.542474         2.22979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92602976     iterations=    16 aa    -0.163850E-01    0.296642        -3.24873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01293080     iterations=    12 aa      2.37861        0.908815         1.01332    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.11831454     iterations=    13 aa     0.850355        0.384524       -0.700316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70851269     iterations=    12 aa     0.394911        -1.46858        0.523989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82261287     iterations=    13 aa     0.362520        0.313969        -1.42401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92205045     iterations=    12 aa      1.44227        0.751019        -1.85789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93700750     iterations=     7 aa     0.341249         2.25090        -1.15170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80820385     iterations=    11 aa     0.158160         1.33255        -2.51553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89999367     iterations=    13 aa     0.446315         2.36584       -0.870360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76039036     iterations=    11 aa    -0.491368        -1.26981        -2.54358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01293080     iterations=    11 aa      2.23691         1.43884         1.15531    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78456394     iterations=     8 aa      1.20281        -1.10039        -1.23423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70851269     iterations=     9 aa      1.73445       -0.703960         1.90926    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78456394     iterations=    15 aa     -1.56636        0.615704       -0.626972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75681701     iterations=     9 aa      1.87201         1.31950        -1.65687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03165030     iterations=     8 aa     -1.18107        0.163586        -1.90442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96006484     iterations=    18 aa     0.628084       -0.365029        0.765491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80820385     iterations=     9 aa      2.09902       -0.561489        0.240891E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70851269     iterations=    10 aa    -0.744039        -1.34790       -0.706443    
guidesymopt> BEST orientation guidesym value     -22.11831454     for aa     0.4077470752        0.8322543953        0.5820844351     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6237231     RMS=    0.7213570959E-02
guidesymcheck> mean and sd:         0.3460831813        0.3134817126 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3431246821        0.3018382485 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31530 E=    -120.623428746660     steps=   63 RMS= 0.65770E-02 Markov E=    -120.623723093926     t=     1914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31531 E=    -120.622878813560     steps=   60 RMS= 0.71360E-02 Markov E=    -120.623428746660     t=     1914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31532 E=    -120.498050614848     steps=   73 RMS= 0.67218E-02 Markov E=    -120.622878813560     t=     1914.1
guidesymopt> initial guidesym value for identity orientation=    -20.43852432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99515369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27117433     iterations=    11 aa     -1.16295         1.04625        0.919607E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89257805     iterations=    13 aa    -0.574781       -0.835301        0.540277E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02132671     iterations=    13 aa    -0.316120        0.803411        -1.00794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.86227550     iterations=    15 aa     0.964778        -1.14357        -3.00845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55971594     iterations=    11 aa     -1.76491        -2.78570       -0.230827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71847021     iterations=     8 aa     0.181891        -2.49824        -1.24043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91226543     iterations=    10 aa    -0.323865         1.40446        0.281894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99515369     iterations=    12 aa    -0.569856        -1.33148        -2.14625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83292352     iterations=    19 aa    -0.474368        -1.44756       -0.458086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65980494     iterations=    11 aa    -0.474161        0.282632         2.16473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55971594     iterations=    11 aa     0.404459E-01   -0.303247         2.78718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89257805     iterations=    13 aa    -0.811077       -0.628597       -0.509220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83618235     iterations=     7 aa      1.03783        -2.18493       -0.103200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59956634     iterations=    12 aa      1.33547       -0.729169       -0.889086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46800566     iterations=    14 aa    -0.964412        -1.34954         1.31258    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.86227550     iterations=    10 aa     0.989043        0.107087        -1.32090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02132671     iterations=    13 aa      2.31763         1.18594         1.03122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00758845     iterations=     8 aa     -1.82997        -1.85046        -1.45510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55772264     iterations=    10 aa    -0.136635E-02     2.88548        0.931981E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99515369     iterations=    17 aa      1.15806         1.18049         2.58763    
guidesymopt> BEST orientation guidesym value     -21.86227550     for aa     0.9647776818        -1.143566709        -3.008445431     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4980506     RMS=    0.6721801461E-02
guidesymcheck> mean and sd:         0.3668402930        0.3370826206 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3886919990        0.3750157973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9179422294        1.9844774981       -3.5660025991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31533 E=    -120.012553912286     steps=  143 RMS= 0.71227E-02 Markov E=    -120.498050614848     t=     1914.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31534 E=    -120.013652303135     steps=  109 RMS= 0.79884E-02 Markov E=    -120.498050614848     t=     1914.3
guidesymopt> initial guidesym value for identity orientation=    -20.32215047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32372835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70368356     iterations=     9 aa      1.36633       -0.800761        -2.06221    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60347888     iterations=    16 aa     -2.16959        -1.03414        0.939189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33479747     iterations=    15 aa    -0.205282        0.152558        -1.26356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90796353     iterations=     8 aa    -0.648982        0.913086        -1.79491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01470107     iterations=    16 aa    -0.297033         1.03729        -2.94496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33479747     iterations=    15 aa     0.221504         3.09546        0.371760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60347888     iterations=     8 aa     -2.21502       -0.845868        0.864925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60347888     iterations=    17 aa     -1.18502         1.95999       -0.616714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66391089     iterations=    19 aa    -0.779961       -0.638493       -0.424819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53357864     iterations=    18 aa    -0.928849         1.87820        -1.66288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39149786     iterations=     8 aa     0.529669        -2.09547        -2.05961    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70619429     iterations=     9 aa      1.04367        0.853339       -0.582803    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60347888     iterations=    16 aa     0.732307       -0.575156       -0.388510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46689561     iterations=    11 aa      1.99679       -0.757512        0.243284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60496167     iterations=     6 aa     -1.23313        -2.08756        -1.28328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60347888     iterations=     8 aa    -0.528035        -1.25090        -2.71974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63253174     iterations=    13 aa     -1.46028        0.307284E-01    -1.68925    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.62444488     iterations=    13 aa     -1.58981        -1.55516       -0.708145E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28090265     iterations=     6 aa     0.711050        -1.15245        0.655665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66675279     iterations=    13 aa      2.37858        0.493458         2.05043    
guidesymopt> BEST orientation guidesym value     -21.62444488     for aa     -1.589808739        -1.555156900       -0.7081446833E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0136523     RMS=    0.7988424421E-02
guidesymcheck> mean and sd:         0.3895056690        0.3304970103 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6643751429        1.6643751429       -2.8896609187
guidesymcheck> mean and sd:         0.3624084049        0.2957760041 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4980574279        3.1624325708       -2.8896609187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31535 E=    -120.674270454197     steps=  166 RMS= 0.60169E-02 Markov E=    -120.013652303135     t=     1914.4
guidesymopt> initial guidesym value for identity orientation=    -19.95981751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13892810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57807081     iterations=    10 aa      1.18704        0.461580         1.88663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38410938     iterations=     9 aa    -0.940053         1.20755        0.735770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38410938     iterations=    24 aa      2.25593        0.423255         2.10807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49625617     iterations=    10 aa    -0.843603        0.361090       -0.707352E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53773427     iterations=     9 aa      1.21004        -1.87731       -0.361238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49625617     iterations=    12 aa    -0.766784        0.517170       -0.421533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57807081     iterations=     7 aa     0.485867E-01     2.26850        -1.04867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58308492     iterations=    18 aa     -1.24030       -0.832085        -2.97696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92107535     iterations=     6 aa      1.84103        0.761754        0.107143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57807081     iterations=    25 aa     -1.57969         1.34699       -0.177393E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53773427     iterations=    13 aa     -2.06335        -2.04598        -1.45141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14614559     iterations=     6 aa     -1.35610       -0.319351         1.27558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19864205     iterations=     9 aa     0.380827        -2.16679         2.25821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30437395     iterations=    15 aa    -0.246269        0.115762        -2.18750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29189567     iterations=    17 aa      2.47827       -0.702076        0.276042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29623151     iterations=    23 aa     -1.47009        0.858774         1.64679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19056793     iterations=    12 aa     -1.39349       -0.158830        -2.10381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40656118     iterations=    24 aa    -0.981764         2.06253         1.36006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57807081     iterations=    17 aa    -0.554933         2.09331       -0.742122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57807081     iterations=    12 aa      1.07472       -0.244704        0.842644    
guidesymopt> BEST orientation guidesym value     -21.13892810     for aa     -2.044042649       -0.9287331515       -0.4670894536     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6742705     RMS=    0.6016886162E-02
guidesymcheck> mean and sd:         0.4335081735        0.3814357196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7776936387        1.7776936387       -3.0059918053
guidesymcheck> mean and sd:         0.4280618917        0.3706882053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5613064780        3.3390001167       -3.0059918053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31536 E=    -118.972124191938     steps=  110 RMS= 0.76759E-02 Markov E=    -120.674270454197     t=     1914.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31537 E=    -120.294263934643     steps=   62 RMS= 0.67651E-02 Markov E=    -120.674270454197     t=     1914.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31538 E=    -119.905158709868     steps=   95 RMS= 0.59895E-02 Markov E=    -120.674270454197     t=     1914.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31539 E=    -120.608603161199     steps=  114 RMS= 0.59740E-02 Markov E=    -120.674270454197     t=     1914.7
guidesymopt> initial guidesym value for identity orientation=    -20.15679789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30556673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81320874     iterations=    14 aa     0.892231        0.169453E-01    0.927454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40655698     iterations=     7 aa    -0.225096       -0.103518         1.16758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46889905     iterations=    11 aa     0.597677         1.34497         1.40112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30119544     iterations=     9 aa    -0.986876E-01   -0.134119        0.106897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66513130     iterations=    13 aa      1.63564        -1.94003        -1.65224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44315908     iterations=     7 aa    -0.973183        -2.52827       -0.335360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72792271     iterations=    11 aa     -2.12057        0.523269E-01    0.888303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66513130     iterations=    10 aa     -1.24477        0.527675        -1.73518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53910208     iterations=    10 aa    -0.566288         2.27637        0.849460    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30556673     iterations=    13 aa     0.595288        0.722466        0.108190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45073859     iterations=    11 aa      1.60060       -0.469237E-01    -1.99008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34118743     iterations=    19 aa    -0.735773         1.16675         1.31353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49256699     iterations=     9 aa     0.146732         1.51243       -0.792693E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67796273     iterations=    21 aa    -0.371289        0.773373       -0.974952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40655698     iterations=    11 aa    -0.215184       -0.137965         1.44424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00965243     iterations=     7 aa      1.71253         1.86366        0.520682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78965122     iterations=    13 aa     -2.19159       -0.705454         1.00102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53910208     iterations=    12 aa     0.341011        -1.00678         1.60708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45073859     iterations=    16 aa     -1.10199         1.13649         1.94271    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30556673     iterations=     9 aa     0.730179        0.589841       -0.266082    
guidesymopt> BEST orientation guidesym value     -21.30556673     for aa     -2.205938013       -0.5735137052       -0.6202674503     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6086032     RMS=    0.5973999597E-02
guidesymcheck> mean and sd:         0.4150575036        0.3578272549 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.5497105555        1.5497105555       -3.0577633207
      57        1.6761653705        1.6761653705       -3.4510148808
guidesymcheck> suggest replacing atom       57 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31540 E=     -120.0634364371 steps=  103 RMS= 0.75082E-02                               t=     1914.8
guidesymcheck> suggest replacing atom        3 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31541 E=     -119.8599780636 steps=   79 RMS= 0.51630E-02                               t=     1914.8
guidesymcheck> mean and sd:         0.3821991893        0.2968067108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5759710236        3.1256815791       -2.5157031564
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31542 E=    -119.879821239614     steps=  104 RMS= 0.67774E-02 Markov E=    -120.608603161199     t=     1914.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31543 E=    -119.553437102539     steps=  114 RMS= 0.68432E-02 Markov E=    -120.608603161199     t=     1915.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31544 E=    -120.788975343450     steps=  131 RMS= 0.79625E-02 Markov E=    -120.608603161199     t=     1915.0
guidesymopt> initial guidesym value for identity orientation=    -20.08421447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22411973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19715990     iterations=     8 aa     -1.78794        -1.00775        -1.77712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25776223     iterations=    12 aa    -0.163851         2.61210       -0.304942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21716271     iterations=     9 aa     0.171532E-01    0.464555       -0.461097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47279102     iterations=     7 aa      1.98230        -1.59238       -0.414241E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25776223     iterations=    11 aa     0.314701       -0.460110        0.227658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03414402     iterations=    12 aa      1.97791        0.513684E-01     1.48047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61924835     iterations=    12 aa     -1.83455        0.847189        0.396829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61924835     iterations=    13 aa      1.16837       -0.246531        0.946482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59382654     iterations=    10 aa     0.526623        -2.20531       -0.750232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10283937     iterations=    11 aa     0.387647        -1.80428        -1.75863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21716271     iterations=     7 aa    -0.674073        -2.62818       -0.276121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65746390     iterations=    16 aa      1.75416         2.15356        -1.57008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16252817     iterations=     5 aa     0.465766         1.84702       -0.581144    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22411973     iterations=     7 aa     0.713854        0.602333       -0.271873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47279102     iterations=     9 aa     -1.59830        -2.50379       -0.916516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29427328     iterations=    12 aa     -2.22720        0.154447        -1.65163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60473935     iterations=    15 aa     0.128019         2.30896       -0.736415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29427328     iterations=    14 aa     -1.83342       -0.749766        -1.11418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47279102     iterations=    15 aa     0.210391        -2.67580       -0.633075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65746390     iterations=    14 aa     -2.20985       -0.728523         1.07289    
guidesymopt> BEST orientation guidesym value     -21.22411973     for aa     0.7138543284        0.6023331472       -0.2718728561     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7889753     RMS=    0.7962461904E-02
guidesymcheck> mean and sd:         0.3875734584        0.3068165093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4720403928        1.4720403928       -2.9676718324
guidesymcheck> mean and sd:         0.4075339599        0.3353856734 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31545 E=    -120.552421020127     steps=   60 RMS= 0.65654E-02 Markov E=    -120.788975343450     t=     1915.1
guidesymopt> initial guidesym value for identity orientation=    -20.04478737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85409205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63265894     iterations=    10 aa      2.01924         1.76154         1.42531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88236061     iterations=    12 aa     0.140387        0.420376        -1.08921    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85409205     iterations=    13 aa     -1.33803         2.90409        -1.40330    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85409205     iterations=     7 aa     -2.33966         1.29852        -1.25292    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85409205     iterations=    11 aa     0.561255        0.696620        0.858788E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36668260     iterations=    16 aa      1.74891        0.814201       -0.186558    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85409205     iterations=    26 aa     0.393129        -2.39398        0.901839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34408821     iterations=    15 aa     0.577564        -1.34493         1.99566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91411060     iterations=     8 aa     -1.42075         1.35260        0.940097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45869909     iterations=     7 aa    -0.721494         2.09355       -0.298066    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85409205     iterations=     9 aa      1.05774       -0.618552        -2.50675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34408821     iterations=     8 aa    -0.547573        -1.06860        0.502679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91411060     iterations=     9 aa     -2.03869        0.707760         1.46108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42029415     iterations=    20 aa     0.903885         2.12071        0.158357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15634123     iterations=     7 aa     -1.10133        -2.04284         1.52213    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85409205     iterations=     7 aa     -2.10798         1.90458        -1.36227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45869909     iterations=    10 aa     -1.37213         1.71916        0.836454E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45869909     iterations=    19 aa      1.33995         2.12917        -1.17664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08089526     iterations=    14 aa      2.95782       -0.790205        0.250255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98314325     iterations=    14 aa     0.665784E-01    -2.05915         1.90551    
guidesymopt> BEST orientation guidesym value     -20.85409205     for aa      1.057738719       -0.6185520208        -2.506745730     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5524210     RMS=    0.6565420576E-02
guidesymcheck> mean and sd:         0.4220487884        0.3228742885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4198423169        1.4198423169       -3.2191017051
guidesymcheck> mean and sd:         0.4252330791        0.3396311506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6157983929        2.8334032243       -3.4975031329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31546 E=    -120.172853616403     steps=   90 RMS= 0.65675E-02 Markov E=    -120.552421020127     t=     1915.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31547 E=    -118.955488757984     steps=  140 RMS= 0.73519E-02 Markov E=    -120.552421020127     t=     1915.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31548 E=    -119.129118429702     steps=  115 RMS= 0.75492E-02 Markov E=    -120.552421020127     t=     1915.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31549 E=    -119.196822848625     steps=  130 RMS= 0.74132E-02 Markov E=    -120.552421020127     t=     1915.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31550 E=    -119.787519920657     steps=   91 RMS= 0.70177E-02 Markov E=    -120.552421020127     t=     1915.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31551 E=    -120.620335124155     steps=   68 RMS= 0.76943E-02 Markov E=    -120.552421020127     t=     1915.5
guidesymopt> initial guidesym value for identity orientation=    -20.14632542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41933869    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42178314     iterations=     9 aa     -1.17235       -0.274850       -0.566093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73005964     iterations=     7 aa     0.829031        0.305926        -1.00756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30432434     iterations=    11 aa    -0.925592       -0.105851        -1.54815    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15500551     iterations=     7 aa    -0.866002        0.421133        -1.53436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39957822     iterations=    21 aa     0.873236         1.18334         2.82725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83108004     iterations=    10 aa     -1.26669        0.408302       -0.649188    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73005964     iterations=    11 aa     0.594610        0.600634       -0.188640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39957822     iterations=    12 aa     -2.21769        0.331620        0.572101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86326346     iterations=    10 aa     0.657221         1.47386        -1.64348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60912828     iterations=    19 aa      2.18482       -0.528435        0.573093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11502960     iterations=     8 aa     -1.40500        -1.24644        -1.25384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11502960     iterations=    10 aa      1.72780        0.574452        -1.98335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03390281     iterations=     8 aa    -0.145844       -0.295213        -1.13007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17624622     iterations=     8 aa      1.15344        0.704105         1.28952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38111906     iterations=     7 aa      2.27552        0.291586       -0.841950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35965646     iterations=    18 aa      2.69109         1.17705        0.176248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60912828     iterations=    12 aa    -0.214393        0.987718        -1.11040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60912828     iterations=     9 aa     0.969624E-01     1.08385        -1.65799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60912828     iterations=     7 aa     0.836113        -2.06723       -0.484055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30432434     iterations=    10 aa     0.351863       -0.915579         1.85935    
guidesymopt> BEST orientation guidesym value     -20.73005964     for aa     0.5946103064        0.6006338854       -0.1886402113     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6203351     RMS=    0.7694283442E-02
guidesymcheck> mean and sd:         0.4673205056        0.3918386712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.0828025508        2.0828025508       -3.2240363828
guidesymcheck> mean and sd:         0.4502622692        0.3404283343 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31552 E=    -119.332768891207     steps=   93 RMS= 0.72353E-02 Markov E=    -120.620335124155     t=     1915.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31553 E=    -120.236085943439     steps=  103 RMS= 0.78136E-02 Markov E=    -120.620335124155     t=     1915.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31554 E=    -120.743961941459     steps=   93 RMS= 0.77479E-02 Markov E=    -120.620335124155     t=     1915.7
guidesymopt> initial guidesym value for identity orientation=    -20.11569001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12917197    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54509738     iterations=    11 aa     0.319115       -0.949925        -1.06326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17089586     iterations=    14 aa     0.229612        0.103672        -2.80474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94997380     iterations=    11 aa    -0.338862         2.02455         2.17820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86988330     iterations=    10 aa      1.06311       -0.908117         1.23909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24729038     iterations=    10 aa    -0.243012         2.20369       -0.508459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83197080     iterations=    15 aa      1.62539        -2.13179         1.12181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69354440     iterations=    10 aa      1.13413         1.15093        -2.73351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24307660     iterations=     5 aa      1.58186         1.19446        0.124741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46637705     iterations=    15 aa     0.982437E-01   -0.946855         1.45070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23723572     iterations=    14 aa      1.01417        -1.90489       -0.975453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15581139     iterations=     8 aa    -0.546739E-01    0.282162         2.90852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81846884     iterations=     8 aa     -1.21222         1.73235         1.03297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39603683     iterations=     7 aa    -0.706326E-01    0.659895         1.52186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96540505     iterations=    11 aa     0.281023         1.63992       -0.437315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39603683     iterations=    11 aa    -0.892002        0.511750         3.28863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69354440     iterations=    14 aa      2.17405         1.13361         1.37005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94997380     iterations=    11 aa     -1.29548        -1.06034        0.637335    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83197080     iterations=    10 aa     0.989461       -0.123768        -2.00212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05467261     iterations=     6 aa     0.562418        -1.34399        -1.70487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70862536     iterations=    17 aa    -0.328111         1.59705         2.41105    
guidesymopt> BEST orientation guidesym value     -20.83197080     for aa     0.9894607384       -0.1237679639        -2.002115841     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7439619     RMS=    0.7747932547E-02
guidesymcheck> mean and sd:         0.4581865395        0.3972068260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.2267647004        2.2267647004       -3.2426642483
guidesymcheck> mean and sd:         0.4475761725        0.3751971379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6130445668        3.8398092672       -3.2426642483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31555 E=    -120.641586761805     steps=   63 RMS= 0.60801E-02 Markov E=    -120.743961941459     t=     1915.8
guidesymopt> initial guidesym value for identity orientation=    -20.19941562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20483169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93214634     iterations=    10 aa     0.688369        -1.45369        0.982929E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51645496     iterations=    10 aa     0.444191E-01    -1.02559        -1.66130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97378888     iterations=     9 aa     0.867652       -0.211397       -0.988726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67704582     iterations=    14 aa     -2.11070         1.86217         1.26415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22851872     iterations=    10 aa    -0.118705        -1.90549        0.462370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98855372     iterations=     9 aa      2.36261        0.747473        -1.81201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38952677     iterations=     9 aa     0.836949       -0.208430         1.27724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26785251     iterations=     9 aa     0.311346E-01    0.240947        -1.06885    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00775077     iterations=    18 aa     0.293394        0.785970        0.511952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36614317     iterations=    12 aa    -0.860818       -0.136472       -0.493021    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00775077     iterations=    12 aa     0.412076        0.721324        0.207458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38952677     iterations=     9 aa     0.634707       -0.501761        0.477753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20483169     iterations=     7 aa      1.74519         2.61036       -0.226362E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73743114     iterations=    12 aa      1.65638         2.30151         1.67250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39605862     iterations=     9 aa    -0.259507        0.151819E-01   -0.256834E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06053754     iterations=     8 aa     -1.00384        -1.44569         1.05473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26908809     iterations=     9 aa     0.485485         1.69411         2.36808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17751952     iterations=    17 aa     -2.39397        -1.73436        0.127066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36614317     iterations=    16 aa      2.00256         1.09191        0.825741E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00775077     iterations=    17 aa     -2.05009         2.23226        -1.30752    
guidesymopt> BEST orientation guidesym value     -21.00775077     for aa     -2.050091974         2.232258994        -1.307515388     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6415868     RMS=    0.6080067404E-02
guidesymcheck> mean and sd:         0.4343015692        0.3270627449 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5794963799        1.5794963799       -3.2045053643
guidesymcheck> mean and sd:         0.4162585040        0.3085196209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5688344641        3.1483308440       -3.2045053643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31556 E=    -120.725688309023     steps=  106 RMS= 0.48103E-02 Markov E=    -120.641586761805     t=     1915.9
guidesymopt> initial guidesym value for identity orientation=    -20.30588665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79549487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60681882     iterations=    22 aa      1.45256         2.54391        -1.22252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07348071     iterations=    10 aa    -0.569896        -2.67638       -0.291179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75791530     iterations=     9 aa     -1.20241       -0.199125         1.63278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15380917     iterations=    11 aa    -0.347789         1.57792        0.147651    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05442505     iterations=     8 aa    -0.321071        0.890774         1.73215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79549487     iterations=    20 aa      2.49733       -0.600145        -1.08866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75791530     iterations=    12 aa    -0.377215        -2.27391        -1.13582    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05442505     iterations=    13 aa      1.08751        -2.30530        0.948746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35431204     iterations=    10 aa    -0.821161       -0.739554        -2.75596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33240616     iterations=    16 aa      1.11813        0.758124         1.22083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42364841     iterations=     8 aa     0.206300         2.03377        0.877764    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05442505     iterations=    14 aa     0.807873        0.330796        -1.13297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60681882     iterations=    10 aa     0.808522        0.462506         1.87165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99953156     iterations=    12 aa     -1.13981        0.771907E-01   -0.490021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33240616     iterations=    11 aa      1.01049       -0.843739       -0.996858    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05442505     iterations=    10 aa      2.76890        -1.18886         1.29613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79064714     iterations=    12 aa      1.09291        0.573980E-01    -1.47560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31551837     iterations=     9 aa     0.268122        -1.18287         2.55914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90094397     iterations=    13 aa      1.48965       -0.566231       -0.263953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79064714     iterations=    13 aa     0.162927         1.02126         1.00493    
guidesymopt> BEST orientation guidesym value     -21.05442505     for aa      1.087505173        -2.305296939        0.9487459206     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7256883     RMS=    0.4810277409E-02
guidesymcheck> mean and sd:         0.4458368419        0.3958372967 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6686667168        1.6686667168       -3.3415367453
      58        2.0126246971        2.0126246971       -3.2910293988
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31557 E=     -120.7252956144 steps=   68 RMS= 0.55993E-02                               t=     1916.0
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31558 E=     -120.1314567424 steps=   53 RMS= 0.50016E-02                               t=     1916.0
guidesymcheck> mean and sd:         0.4272316949        0.3674502507 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.6336750375        3.6462997346       -3.3774913084
      57        1.7827248366        3.4513915534       -2.8398067531
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31559 E=     -120.4188309635 steps=  111 RMS= 0.65705E-02                               t=     1916.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31560 E=     -119.7668141969 steps=  118 RMS= 0.60997E-02                               t=     1916.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31561 E=    -118.496342944636     steps=  106 RMS= 0.73312E-02 Markov E=    -120.725688309023     t=     1916.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31562 E=    -120.157051400629     steps=   92 RMS= 0.61772E-02 Markov E=    -120.725688309023     t=     1916.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31563 E=    -120.602286499531     steps=   96 RMS= 0.57067E-02 Markov E=    -120.725688309023     t=     1916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31564 E=    -120.523170691532     steps=   88 RMS= 0.74720E-02 Markov E=    -120.725688309023     t=     1916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31565 E=    -119.204365431918     steps=   77 RMS= 0.69113E-02 Markov E=    -120.725688309023     t=     1916.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31566 E=    -120.884908199453     steps=   72 RMS= 0.64476E-02 Markov E=    -120.725688309023     t=     1916.4
guidesymopt> initial guidesym value for identity orientation=    -20.15073306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51762156    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33442590     iterations=     7 aa      1.44159        0.265662        -1.69516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88889935     iterations=    13 aa     0.610926        -1.95755        0.595065E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51762156     iterations=    15 aa     -2.61525        -2.05186       -0.295173    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51762156     iterations=     9 aa     0.484287         3.05323        0.408341    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02366466     iterations=     9 aa     -1.27709        -1.94535       -0.100054E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66543377     iterations=    17 aa     0.679377         2.05753        0.441198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66543377     iterations=    12 aa    -0.998708       -0.340869       -0.991848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51762156     iterations=    13 aa    -0.222092        0.169066        -1.15742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78866381     iterations=    11 aa      1.24738        -1.65790       -0.246413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78866381     iterations=    14 aa    -0.332484        -2.27713        -1.14838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61018985     iterations=     9 aa     0.791531        -1.85646       -0.822974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66543377     iterations=    11 aa     0.400441        -1.12756         1.87054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61018985     iterations=    13 aa      2.01629        0.345602        0.929018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15022032     iterations=    12 aa     -1.04312         2.60719         1.31361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78866381     iterations=    13 aa      1.61741         2.28308         1.65975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95494140     iterations=    11 aa     -1.97451         1.59674       -0.958593    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02366466     iterations=    21 aa     0.561296        0.596331       -0.347694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07252683     iterations=    20 aa     -1.23891         1.61044        -1.69190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66543377     iterations=    10 aa      2.35925       -0.417082        -1.14449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61018985     iterations=    18 aa    -0.834494        0.904202       -0.495547    
guidesymopt> BEST orientation guidesym value     -21.02366466     for aa     0.5612960572        0.5963311841       -0.3476937915     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8849082     RMS=    0.6447607960E-02
guidesymcheck> mean and sd:         0.4051287300        0.3535409308 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7375667579        1.7375667579       -3.4171111275
      57        1.7413421699        1.7413421699       -3.2947227493
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31567 E=     -120.1226019415 steps=   48 RMS= 0.72396E-02                               t=     1916.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31568 E=     -119.7937599823 steps=  131 RMS= 0.75876E-02                               t=     1916.5
guidesymcheck> mean and sd:         0.4208218871        0.3613056166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8598523763        3.5974191343       -3.2437366739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31569 E=    -119.721971206551     steps=   78 RMS= 0.47956E-02 Markov E=    -120.884908199453     t=     1916.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31570 E=    -119.626001512651     steps=   72 RMS= 0.73611E-02 Markov E=    -120.884908199453     t=     1916.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31571 E=    -120.533834693926     steps=  100 RMS= 0.76540E-02 Markov E=    -120.884908199453     t=     1916.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31572 E=    -120.884175518421     steps=   50 RMS= 0.73797E-02 Markov E=    -120.884908199453     t=     1916.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31573 E=    -120.426771131008     steps=  105 RMS= 0.72080E-02 Markov E=    -120.884175518421     t=     1916.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31574 E=    -119.654924977322     steps=   82 RMS= 0.49780E-02 Markov E=    -120.884175518421     t=     1916.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31575 E=    -121.411436256794     steps=  102 RMS= 0.50507E-02 Markov E=    -120.884175518421     t=     1916.9
guidesymopt> initial guidesym value for identity orientation=    -20.02972248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76567711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57075692     iterations=    17 aa      2.33744       -0.717344        -1.23298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24556671     iterations=    17 aa     0.544213        -1.83124        0.930943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43181694     iterations=    12 aa    -0.448090        -2.44594        -1.48289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54371209     iterations=    10 aa     0.214335        -2.15305       -0.897569    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02911077     iterations=    11 aa     0.769567        0.408837       -0.939814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57075692     iterations=    11 aa      1.72481         1.26743       -0.250761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24556671     iterations=    11 aa     -1.05486        -1.48273       -0.342106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57075692     iterations=    16 aa      1.37988         1.62279        0.227043E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94630784     iterations=     8 aa     -2.11507       -0.333949         2.14430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23348776     iterations=     6 aa     -2.16493         1.62563        0.359380    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02911077     iterations=    12 aa     0.388204        0.743316        0.189478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89995020     iterations=     8 aa     -1.70111         1.51860         1.28531    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54169426     iterations=    15 aa     -1.27129       -0.114846         1.77390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76567711     iterations=    15 aa      2.94260         1.41542        -1.35027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97817233     iterations=    10 aa    -0.649611       -0.340792        0.431939    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02911077     iterations=     7 aa     -2.32620         1.76805        -1.29698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35809256     iterations=     8 aa    -0.923907       -0.728267        0.231047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76567711     iterations=    13 aa    -0.421320        -1.07533        -2.38873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23348776     iterations=    12 aa     0.183526       -0.451189        0.455841E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57075692     iterations=    14 aa    -0.139858         2.26984        0.890618    
guidesymopt> BEST orientation guidesym value     -21.02911077     for aa     0.7695673355        0.4088368080       -0.9398135351     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4114363     RMS=    0.5050713385E-02
guidesymcheck> mean and sd:         0.4171786398        0.3767027574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0348630283        2.0348630283       -3.8318249917
guidesymcheck> mean and sd:         0.4221364698        0.3628799800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5204384005        2.6024414330       -3.6899762642
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31576 E=    -120.866840403473     steps=   86 RMS= 0.71200E-02 Markov E=    -121.411436256794     t=     1917.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31577 E=    -121.412975671464     steps=   63 RMS= 0.78768E-02 Markov E=    -121.411436256794     t=     1917.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31578 E=    -121.484522856996     steps=   75 RMS= 0.53631E-02 Markov E=    -121.412975671464     t=     1917.0
guidesymopt> initial guidesym value for identity orientation=    -20.15123581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39910496    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75579530     iterations=     8 aa      2.28794        0.656367         1.27615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35584093     iterations=     7 aa      2.06485         2.01766       -0.428848    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85965086     iterations=    10 aa     -1.22522        0.698694        -2.37103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24499064     iterations=    18 aa     -2.00909       -0.713877        -1.94486    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85965086     iterations=    15 aa      1.60235         1.34796       -0.159213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09481528     iterations=     7 aa     0.249818        -1.96450         1.16695    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85965086     iterations=    14 aa     -1.02068         2.20060         1.29847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74325012     iterations=    11 aa      1.24618        0.820265        -1.20236    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85965086     iterations=    11 aa      2.21406        0.182070       -0.877555    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19075426     iterations=    15 aa    -0.829900        0.772152         2.53698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14747535     iterations=    17 aa    -0.822369        -1.15658        0.697074E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07200369     iterations=     8 aa    -0.631975        -1.72561        -1.73259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75579530     iterations=    12 aa    -0.100170         1.13550        -1.13827    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19075426     iterations=    20 aa    -0.726387        0.808495         2.37910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85965086     iterations=    13 aa     -2.36511         1.59409         1.63727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09079440     iterations=     9 aa    -0.580825         1.96040        -2.44928    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19075426     iterations=    13 aa     -2.58092        0.871211        -1.16305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00646789     iterations=    11 aa     0.701643       -0.425693        0.228880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74325012     iterations=    14 aa     -2.31459        0.453039        -1.94444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50623698     iterations=    13 aa     -1.72044        0.946602        0.366264    
guidesymopt> BEST orientation guidesym value     -21.19075426     for aa    -0.8299004631        0.7721517639         2.536983210     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.4845229     RMS=    0.5363065505E-02
guidesymcheck> mean and sd:         0.4303300935        0.3746166968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5604030502        1.5604030502       -3.8471041363
guidesymcheck> mean and sd:         0.4428190646        0.4427828834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.6317650111        3.3766728075       -3.6983788844
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31579 E=    -121.484029568193     steps=   59 RMS= 0.68315E-02 Markov E=    -121.484522856996     t=     1917.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31580 E=    -121.201668241449     steps=  124 RMS= 0.71847E-02 Markov E=    -121.484029568193     t=     1917.2
guidesymopt> initial guidesym value for identity orientation=    -20.28956328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74312303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51045013     iterations=     9 aa     -1.68547        0.249774       -0.613209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23105411     iterations=    15 aa      1.14852        0.618510        -2.23550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24683744     iterations=    10 aa     -1.10444        -1.43271        -1.30411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12430751     iterations=    11 aa      2.44606        -1.56526        0.611283    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95803599     iterations=    11 aa      2.19005        -1.34432        -1.44737    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95803599     iterations=     9 aa    -0.957325         2.22333         1.26894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42489564     iterations=     7 aa    -0.710935E-01   -0.188348         2.77289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31941306     iterations=     9 aa    -0.565086        -1.31104       -0.271878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56516684     iterations=    16 aa     0.240645         2.32988         1.10404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42489564     iterations=     7 aa      1.98693        -2.28401       -0.135113    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15180845     iterations=    13 aa     0.757778        0.430394       -0.942001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74312303     iterations=    13 aa     -2.27401        0.679699        -1.07699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12430751     iterations=     5 aa     0.140623        0.428587       -0.291450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20912327     iterations=    11 aa     0.277523         1.03495         2.58041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66602114     iterations=    12 aa     0.730171        0.696268        -2.96720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01219829     iterations=    11 aa     -1.61029         1.68475       -0.134364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01219829     iterations=    10 aa     0.834176       -0.150398        0.933999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31941306     iterations=    12 aa      1.02796        -1.24294         1.50460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51045013     iterations=    13 aa     -1.01029         1.86056        -1.86926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95803599     iterations=     8 aa      2.26707       -0.992352        -1.34297    
guidesymopt> BEST orientation guidesym value     -21.15180845     for aa     0.7577776277        0.4303944410       -0.9420010772     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2016682     RMS=    0.7184710285E-02
guidesymcheck> mean and sd:         0.4416338891        0.3757019600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417561920        0.4100068958 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.2946202791        3.0028746633       -3.7009857298
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31581 E=    -120.389991376808     steps=  103 RMS= 0.69145E-02 Markov E=    -121.201668241449     t=     1917.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31582 E=    -121.484291985166     steps=   73 RMS= 0.70069E-02 Markov E=    -121.201668241449     t=     1917.3
guidesymopt> initial guidesym value for identity orientation=    -20.21423612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01591287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35148682     iterations=     8 aa    -0.243492       -0.507726        -1.80603    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20411193     iterations=    26 aa      1.07714       -0.484094        -2.65701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54839614     iterations=     9 aa      1.44332       -0.535480       -0.995268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89414022     iterations=    14 aa     0.762479        -1.16695         2.32124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71065073     iterations=    12 aa      1.35746        -1.46105         1.39949    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20411193     iterations=    13 aa    -0.642700        -2.23654        0.274067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59985609     iterations=     8 aa      2.57775       -0.301984        0.580024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01591287     iterations=     8 aa     0.191695       -0.836180        -1.24138    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20411193     iterations=    14 aa     -1.82351        -1.46165       -0.348246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71065073     iterations=    11 aa     0.149738E-02    -1.76655        0.368829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54839614     iterations=     6 aa    -0.290224         1.96600         2.20907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71065073     iterations=     6 aa      1.18470        0.893021        -1.10895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25529614     iterations=     7 aa     -1.09145         1.12829        0.966862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01591287     iterations=    13 aa     0.171230E-01   -0.903381        -1.62622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25529614     iterations=    16 aa    -0.746842         1.32044        0.564673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66584056     iterations=    16 aa      1.47129        -1.44750       -0.219821    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20411193     iterations=    22 aa      1.07136       -0.820682        -3.04510    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20411193     iterations=    17 aa     -1.60425         2.89011        -1.26902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02747744     iterations=     6 aa     -1.62024       -0.823179       -0.541039    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20411193     iterations=    11 aa      1.01331       -0.916155E-01    -2.06801    
guidesymopt> BEST orientation guidesym value     -21.20411193     for aa      1.077140427       -0.4840942849        -2.657013141     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4842920     RMS=    0.7006874145E-02
guidesymcheck> mean and sd:         0.4296139498        0.3745426472 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131858795        0.3585247791 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.5129685566        2.1880136479       -3.6982674632
      40        1.5663755431        3.0999836483       -3.8465894834
guidesymcheck> suggest replacing atom       40 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31583 E=     -119.3083365949 steps=   99 RMS= 0.67422E-02                               t=     1917.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31584 E=     -121.4844535139 steps=   42 RMS= 0.63812E-02                               t=     1917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31585 E=    -121.484831496302     steps=   56 RMS= 0.32750E-02 Markov E=    -121.484291985166     t=     1917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31586 E=    -121.484300148168     steps=   53 RMS= 0.65980E-02 Markov E=    -121.484831496302     t=     1917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31587 E=    -120.487920414216     steps=  112 RMS= 0.60055E-02 Markov E=    -121.484300148168     t=     1917.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31588 E=    -120.881268788254     steps=   81 RMS= 0.66470E-02 Markov E=    -121.484300148168     t=     1917.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31589 E=    -120.695229958833     steps=   66 RMS= 0.78132E-02 Markov E=    -121.484300148168     t=     1917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31590 E=    -119.871138240697     steps=   89 RMS= 0.70335E-02 Markov E=    -121.484300148168     t=     1917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31591 E=    -121.484138968666     steps=   58 RMS= 0.73613E-02 Markov E=    -121.484300148168     t=     1917.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31592 E=    -121.325318308795     steps=   80 RMS= 0.63970E-02 Markov E=    -121.484138968666     t=     1917.8
guidesymopt> initial guidesym value for identity orientation=    -20.12357488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32302573    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78173276     iterations=    11 aa    -0.816584        0.713827        0.187746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06741906     iterations=     7 aa      1.96557       -0.333410        -1.55587    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78173276     iterations=    15 aa      2.07929       -0.501344        0.711336    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59280491     iterations=     9 aa    -0.750962       -0.508098E-01     1.76886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03827759     iterations=     7 aa     0.201970         1.68894       -0.621023    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99557456     iterations=    11 aa     -1.14175         2.04934       -0.400393    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99557456     iterations=    13 aa     -2.22590        -1.45573         1.10983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78173276     iterations=    11 aa     0.305148         1.22616        -1.75910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46848407     iterations=     8 aa      1.44687       -0.508724       -0.988402    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99557456     iterations=    15 aa     -1.86966         1.35976        0.365906E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09728684     iterations=    19 aa     -1.59778        -1.68388       -0.214280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32302573     iterations=     9 aa    -0.881205E-01    0.184583        -2.13183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78173276     iterations=     6 aa     -1.24007       -0.834850         2.45595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99557456     iterations=    16 aa     0.559280         2.53275        -1.03036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32302573     iterations=     8 aa    -0.162706        -3.12556       -0.263249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59280491     iterations=    11 aa    -0.520536        0.401997        0.378693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46848407     iterations=    12 aa     -1.51620       -0.758194        0.286361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91481315     iterations=    14 aa     0.350396        -1.18397         1.81780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32302573     iterations=    16 aa      2.97382       -0.255494E-01    0.119812E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78173276     iterations=    14 aa      1.76527        -1.09142        0.331547    
guidesymopt> BEST orientation guidesym value     -21.09728684     for aa     -1.597783068        -1.683878732       -0.2142799410     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3253183     RMS=    0.6397049563E-02
guidesymcheck> mean and sd:         0.4551139159        0.4596434511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.6954004237        2.6954004237       -3.7169160271
guidesymcheck> mean and sd:         0.4315023819        0.3699201652 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5945090254        3.1610332896       -3.8430304512
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31593 E=    -120.974384856127     steps=   75 RMS= 0.68873E-02 Markov E=    -121.325318308795     t=     1917.9
guidesymopt> initial guidesym value for identity orientation=    -20.06231085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93227348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53146096     iterations=    11 aa      2.30070       -0.155613        -1.07044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32725163     iterations=     9 aa     0.528862       -0.719390        0.558655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31072496     iterations=    14 aa      1.76949        -1.09892       -0.890110E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93227348     iterations=     6 aa     -2.57625        0.282663E-01   -0.958032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13586363     iterations=    14 aa    -0.242994E-01   -0.406229         3.04087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36378886     iterations=     9 aa      2.37027       -0.773892        0.390594    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93227348     iterations=    17 aa    -0.388379        -2.32889        0.360370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53146096     iterations=     8 aa      1.74429         1.19345       -0.324809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52692939     iterations=    11 aa      1.10410        -1.53978         1.23119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54354458     iterations=    11 aa     0.955799        0.482330         2.12643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28709829     iterations=     8 aa    -0.677659        -1.74487         1.34081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54354458     iterations=    12 aa     -1.19679         1.97100       -0.355981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09961123     iterations=    24 aa    -0.466847         2.28705        -1.63555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54354458     iterations=    10 aa     0.956362        0.476155         2.11678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55806352     iterations=    11 aa    -0.622390        0.875129        0.705922E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00375657     iterations=     9 aa     -1.06950        0.582490         1.57945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09961123     iterations=    11 aa     -1.26776        -1.70281         1.27496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28709829     iterations=     6 aa     -1.69014        0.361921       -0.739635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00375657     iterations=     8 aa     -2.11236        -1.21935        -1.37481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40075118     iterations=     9 aa     0.288782         2.11003         1.07167    
guidesymopt> BEST orientation guidesym value     -20.93227348     for aa      1.067048977       -0.6398220883        -2.905562077     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9743849     RMS=    0.6887341146E-02
guidesymcheck> mean and sd:         0.4390595477        0.3905026131 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4768495682        0.4961730375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.6323631938        3.9476872230       -3.8151957209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31594 E=    -119.946731327603     steps=   62 RMS= 0.79432E-02 Markov E=    -120.974384856127     t=     1918.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31595 E=    -119.141083528095     steps=  163 RMS= 0.66577E-02 Markov E=    -120.974384856127     t=     1918.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31596 E=    -120.232921112448     steps=   74 RMS= 0.75337E-02 Markov E=    -120.974384856127     t=     1918.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31597 E=    -120.276488954581     steps=   89 RMS= 0.74057E-02 Markov E=    -120.974384856127     t=     1918.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31598 E=    -120.578310342788     steps=  101 RMS= 0.61035E-02 Markov E=    -120.974384856127     t=     1918.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31599 E=    -120.773223410957     steps=  132 RMS= 0.63417E-02 Markov E=    -120.974384856127     t=     1918.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31600 E=    -120.438884992034     steps=  142 RMS= 0.79226E-02 Markov E=    -120.974384856127     t=     1918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31601 E=    -120.198235558799     steps=   78 RMS= 0.73705E-02 Markov E=    -120.974384856127     t=     1918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31602 E=    -119.793008006091     steps=  104 RMS= 0.71678E-02 Markov E=    -120.974384856127     t=     1918.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31603 E=    -119.640710105493     steps=   93 RMS= 0.79934E-02 Markov E=    -120.974384856127     t=     1918.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31604 E=    -121.179317973343     steps=   78 RMS= 0.77453E-02 Markov E=    -120.974384856127     t=     1918.6
guidesymopt> initial guidesym value for identity orientation=    -19.93340753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32117212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11381357     iterations=    20 aa      1.48511         1.91456        -1.48743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01732889     iterations=     9 aa    -0.756693E-01    0.123215E-01   -0.464195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29934134     iterations=    15 aa    -0.877526        -2.21198        -1.37728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72782302     iterations=    14 aa     -2.41945       -0.590092       -0.762974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01732889     iterations=     8 aa    -0.748298E-01   -0.141099E-01    0.231047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93506263     iterations=     7 aa     -1.39664        0.830178         1.29819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08335294     iterations=    11 aa    -0.223205        -1.37839        -1.60193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93929599     iterations=     8 aa      1.13997        0.579487        0.948012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01732889     iterations=     7 aa    -0.617928E-01   -0.529616E-01     1.27495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93506263     iterations=     9 aa     0.998030         1.30903        -1.38011    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72782302     iterations=    26 aa     -1.37031         3.13682        -1.15049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01732889     iterations=     9 aa     0.535306         3.07493        0.115140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11656159     iterations=    10 aa    -0.247467         2.55810         1.22194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01732889     iterations=     9 aa      2.53831        -1.74691       -0.730541E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63572940     iterations=    11 aa      1.63526        0.408327        0.679969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63572940     iterations=     9 aa     0.974901         1.80077         1.82747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11381357     iterations=    14 aa    -0.903319        -1.16926        -2.22209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53111971     iterations=    16 aa    -0.189280        -1.07340        0.902351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93929599     iterations=     8 aa     -1.91666        0.946744E-01    0.360353E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84854703     iterations=     9 aa     0.624941        -1.19938         1.00668    
guidesymopt> BEST orientation guidesym value     -20.72782302     for aa     -2.419452596       -0.5900918281       -0.7629743571     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1793180     RMS=    0.7745253980E-02
guidesymcheck> mean and sd:         0.4763412668        0.4423582498 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4657323789        0.4104726325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31605 E=    -119.949757167137     steps=   89 RMS= 0.52017E-02 Markov E=    -121.179317973343     t=     1918.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31606 E=    -121.413322915097     steps=  132 RMS= 0.76939E-02 Markov E=    -121.179317973343     t=     1918.8
guidesymopt> initial guidesym value for identity orientation=    -20.03116922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68108010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68108010     iterations=    15 aa     -1.51020        -2.05855        -1.55633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68108010     iterations=    10 aa     0.227086         1.25916        -1.71498    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68108010     iterations=     7 aa     0.290784         1.26596        -1.79539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02958686     iterations=    14 aa     -1.87828        0.239933        -2.18401    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68108010     iterations=    17 aa    -0.445481         1.03844       -0.693625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24703837     iterations=    15 aa    -0.694677        -1.71310         1.31737    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10205025     iterations=    15 aa    -0.864504        -2.15381        0.168623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68108010     iterations=    17 aa      2.14664       -0.165341        0.855335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26918537     iterations=    18 aa      2.99254        0.503941E-01    0.619272E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24703837     iterations=    15 aa     -1.08393        -1.36786        0.913159    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30791430     iterations=     8 aa     0.249150         1.36818        0.193862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72251255     iterations=    11 aa     -1.14231       -0.100114        -1.37047    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99775849     iterations=    11 aa     0.796265         1.42311        -1.20101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86317005     iterations=    10 aa     0.267553         1.02237         2.02483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24703837     iterations=    13 aa    -0.990288        -1.46501         1.02274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73911950     iterations=    11 aa     0.826269         2.49082        -1.13301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34087583     iterations=     6 aa     0.677419        -1.43474         2.49389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02958686     iterations=    10 aa      2.04968       -0.481022         2.45723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02958686     iterations=    10 aa     0.199286E-01    -1.43394        0.505849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38491748     iterations=     8 aa     0.453316       -0.323633        0.917182    
guidesymopt> BEST orientation guidesym value     -21.10205025     for aa    -0.8645043134        -2.153805532        0.1686232454     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4133229     RMS=    0.7693946200E-02
guidesymcheck> mean and sd:         0.3909838277        0.3445594480 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.4738614702        1.4738614702       -3.6703866639
      40        1.5410070961        1.5410070961       -3.8190260122
guidesymcheck> suggest replacing atom       40 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31607 E=     -120.6975953537 steps=  110 RMS= 0.64566E-02                               t=     1918.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31608 E=     -120.7677139048 steps=   82 RMS= 0.69742E-02                               t=     1918.9
guidesymcheck> mean and sd:         0.3950813641        0.3613444773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9374912327        3.4784983288       -3.8491409059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31609 E=    -119.273076394203     steps=  138 RMS= 0.69206E-02 Markov E=    -121.413322915097     t=     1919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31610 E=    -120.875134013224     steps=  110 RMS= 0.70569E-02 Markov E=    -121.413322915097     t=     1919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31611 E=    -121.412455541266     steps=   65 RMS= 0.79403E-02 Markov E=    -121.413322915097     t=     1919.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31612 E=    -119.651822939942     steps=   82 RMS= 0.75771E-02 Markov E=    -121.412455541266     t=     1919.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31613 E=    -121.063953158360     steps=   59 RMS= 0.75936E-02 Markov E=    -121.412455541266     t=     1919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31614 E=    -121.413830858421     steps=   68 RMS= 0.76361E-02 Markov E=    -121.412455541266     t=     1919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31615 E=    -119.914092426969     steps=   65 RMS= 0.68142E-02 Markov E=    -121.413830858421     t=     1919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31616 E=    -120.245744896543     steps=   74 RMS= 0.59004E-02 Markov E=    -121.413830858421     t=     1919.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31617 E=    -121.413487160490     steps=   55 RMS= 0.73393E-02 Markov E=    -121.413830858421     t=     1919.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31618 E=    -120.854912579010     steps=  127 RMS= 0.78614E-02 Markov E=    -121.413487160490     t=     1919.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31619 E=    -121.413822444356     steps=   62 RMS= 0.56275E-02 Markov E=    -121.413487160490     t=     1919.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31620 E=    -121.413372436022     steps=   84 RMS= 0.61511E-02 Markov E=    -121.413822444356     t=     1919.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31621 E=    -119.601805637347     steps=  146 RMS= 0.72617E-02 Markov E=    -121.413372436022     t=     1919.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31622 E=    -120.108656123869     steps=  108 RMS= 0.60108E-02 Markov E=    -121.413372436022     t=     1919.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31623 E=    -121.413750967317     steps=  119 RMS= 0.51643E-02 Markov E=    -121.413372436022     t=     1919.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31624 E=    -120.918054086222     steps=   83 RMS= 0.76089E-02 Markov E=    -121.413750967317     t=     1919.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31625 E=    -119.898852909170     steps=   86 RMS= 0.63939E-02 Markov E=    -121.413750967317     t=     1919.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31626 E=    -121.413671467568     steps=   57 RMS= 0.65550E-02 Markov E=    -121.413750967317     t=     1919.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31627 E=    -121.234676418958     steps=   69 RMS= 0.56732E-02 Markov E=    -121.413671467568     t=     1919.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31628 E=    -120.801921431707     steps=  100 RMS= 0.69856E-02 Markov E=    -121.413671467568     t=     1919.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31629 E=    -121.256173081181     steps=   65 RMS= 0.65466E-02 Markov E=    -121.413671467568     t=     1920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31630 E=    -120.162576271424     steps=  123 RMS= 0.54172E-02 Markov E=    -121.413671467568     t=     1920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31631 E=    -121.412855792960     steps=   69 RMS= 0.75343E-02 Markov E=    -121.413671467568     t=     1920.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31632 E=    -119.611154018066     steps=  109 RMS= 0.67367E-02 Markov E=    -121.412855792960     t=     1920.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31633 E=    -121.118058968593     steps=   96 RMS= 0.73774E-02 Markov E=    -121.412855792960     t=     1920.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31634 E=    -119.910865710043     steps=  139 RMS= 0.63872E-02 Markov E=    -121.412855792960     t=     1920.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31635 E=    -120.912739529293     steps=   97 RMS= 0.74105E-02 Markov E=    -121.412855792960     t=     1920.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31636 E=    -119.536738273193     steps=  134 RMS= 0.63128E-02 Markov E=    -121.412855792960     t=     1920.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31637 E=    -119.255437253672     steps=   98 RMS= 0.66558E-02 Markov E=    -121.412855792960     t=     1920.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31638 E=    -121.194342324784     steps=  105 RMS= 0.54493E-02 Markov E=    -121.412855792960     t=     1920.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31639 E=    -119.784521929152     steps=   86 RMS= 0.62711E-02 Markov E=    -121.412855792960     t=     1920.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31640 E=    -119.478364095813     steps=   74 RMS= 0.61593E-02 Markov E=    -121.412855792960     t=     1920.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31641 E=    -119.278466264316     steps=  128 RMS= 0.70772E-02 Markov E=    -121.412855792960     t=     1920.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31642 E=    -121.413331846163     steps=   98 RMS= 0.70792E-02 Markov E=    -121.412855792960     t=     1920.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31643 E=    -121.412395557790     steps=   67 RMS= 0.76186E-02 Markov E=    -121.413331846163     t=     1920.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31644 E=    -121.289551129372     steps=   87 RMS= 0.60731E-02 Markov E=    -121.412395557790     t=     1920.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31645 E=    -121.413641900086     steps=   53 RMS= 0.58730E-02 Markov E=    -121.412395557790     t=     1920.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31646 E=    -119.062896004177     steps=  137 RMS= 0.62452E-02 Markov E=    -121.413641900086     t=     1921.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31647 E=    -120.653514092943     steps=  154 RMS= 0.71389E-02 Markov E=    -121.413641900086     t=     1921.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31648 E=    -121.273282943369     steps=   86 RMS= 0.66946E-02 Markov E=    -121.413641900086     t=     1921.1
guidesymopt> initial guidesym value for identity orientation=    -20.11235564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57649305    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79594432     iterations=    17 aa    -0.170338        0.886783         1.39105    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99035571     iterations=    12 aa    -0.737961E-01    0.449679        0.799398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03951826     iterations=    15 aa      2.23050        -1.40929       -0.555700    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63074517     iterations=    13 aa      1.37063         1.54269        0.129886E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57649305     iterations=    16 aa     -1.31613       -0.880931E-01     1.43464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23379929     iterations=     9 aa     -2.47889       -0.455717       -0.417941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07047052     iterations=     9 aa      1.35581        0.345942       -0.710949E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19376349     iterations=    19 aa    -0.677436E-01     2.46679         1.33868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57649305     iterations=    19 aa    -0.316284         1.20462       -0.970863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02161605     iterations=     6 aa     -1.87404       -0.374607       -0.148568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07047052     iterations=    10 aa      1.39024        0.193607       -0.256269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02161605     iterations=    16 aa     -1.88425       -0.327675       -0.182466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34187225     iterations=    10 aa     -1.10625        -1.46963       -0.569005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66531182     iterations=     7 aa     -1.70427         1.49663       -0.895247E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57649305     iterations=    20 aa      2.13305        0.474749         1.22512    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63074517     iterations=    14 aa      2.23452       -0.340904E-01    -1.00336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19376349     iterations=    19 aa    -0.323463        -1.15200         1.66652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66531182     iterations=     9 aa     0.843313       -0.280859        0.588095    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79594432     iterations=    20 aa     0.314695        0.767816        0.306563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95347137     iterations=    19 aa     -1.29907         1.23871       -0.825463    
guidesymopt> BEST orientation guidesym value     -20.79594432     for aa     0.3146950633        0.7678158545        0.3065627695     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2732829     RMS=    0.6694639511E-02
guidesymcheck> mean and sd:         0.4853258195        0.4974105831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.6273354957        2.6273354957       -3.5785415603
guidesymcheck> mean and sd:         0.4648413194        0.4466780428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.1655615331        4.7928970288       -3.5785415603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31649 E=    -119.538602445201     steps=   72 RMS= 0.78905E-02 Markov E=    -121.273282943369     t=     1921.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31650 E=    -120.649755938858     steps=   87 RMS= 0.76096E-02 Markov E=    -121.273282943369     t=     1921.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31651 E=    -121.256116742736     steps=   70 RMS= 0.76875E-02 Markov E=    -121.273282943369     t=     1921.3
guidesymopt> initial guidesym value for identity orientation=    -20.12709824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15460352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55720633     iterations=    13 aa      2.01876       -0.341958        0.757586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08263333     iterations=    12 aa     0.983672        -1.05054         1.35559    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55720633     iterations=     7 aa     0.626261        -1.92514       -0.646227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19225516     iterations=     5 aa    -0.113294         2.27198       -0.334750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27245337     iterations=     8 aa    -0.932755       -0.194604        -1.60771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06773799     iterations=    11 aa     -1.09557         1.02930        0.950482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89899920     iterations=    10 aa     -1.65635        0.797560       -0.178715    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55720633     iterations=     9 aa     -1.97478        -1.81482        -1.78233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94996417     iterations=    10 aa     0.605272        -1.91296         1.40413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07916950     iterations=     8 aa    -0.127368        -1.28249        -1.38452    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29477114     iterations=     8 aa     -1.39276        -1.27149       -0.831180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55160764     iterations=    11 aa    -0.734694         2.21223         1.22684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19225516     iterations=    12 aa     -1.07343       -0.619777        -2.57045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89899920     iterations=    12 aa     0.231940         2.29129        -1.72065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14116119     iterations=     8 aa     -1.64584        0.210119        -1.55993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07916950     iterations=    14 aa     -2.09147        0.253442        0.958748    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55720633     iterations=     7 aa     -1.01819        0.604390        0.389447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55160764     iterations=    14 aa     0.945446        -1.16759         2.46680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13641636     iterations=    12 aa     0.848027E-01   -0.111199        -1.48311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13641636     iterations=    14 aa     -2.74794        -1.28979        0.111750    
guidesymopt> BEST orientation guidesym value     -20.55720633     for aa     0.6262606580        -1.925136265       -0.6462271588     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2561167     RMS=    0.7687482642E-02
guidesymcheck> mean and sd:         0.4768068484        0.3341307124 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4835463849        0.3648115269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8760916458        2.2541435677       -3.8249465776
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31652 E=    -120.351452330135     steps=  215 RMS= 0.58103E-02 Markov E=    -121.256116742736     t=     1921.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31653 E=    -120.634647394284     steps=   73 RMS= 0.74446E-02 Markov E=    -121.256116742736     t=     1921.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31654 E=    -119.381480722308     steps=  105 RMS= 0.56450E-02 Markov E=    -121.256116742736     t=     1921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31655 E=    -120.296801910604     steps=  114 RMS= 0.74920E-02 Markov E=    -121.256116742736     t=     1921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31656 E=    -120.997502569479     steps=  137 RMS= 0.50306E-02 Markov E=    -121.256116742736     t=     1921.7
guidesymopt> initial guidesym value for identity orientation=    -20.04183692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48176135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05280446     iterations=     8 aa     0.209830       -0.120656         1.08210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02660741     iterations=    11 aa     0.519744         1.64308        0.680528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67472325     iterations=    12 aa    -0.220852        0.869549         1.48176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07366921     iterations=    12 aa    -0.750709         1.82456       -0.366733    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67472325     iterations=    12 aa      1.34796        -2.21320        0.984879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24994426     iterations=    12 aa     -1.21253        0.451499        -1.62593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29206277     iterations=     8 aa     -1.91982       -0.654177        -1.37630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83997210     iterations=    11 aa      2.01088        0.578326         2.35577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83997210     iterations=    10 aa     -1.42388         1.07754        0.958697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81953338     iterations=    12 aa     -2.92385        0.829416        0.634973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01721422     iterations=    15 aa     0.320007        -3.02070       -0.965444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86042253     iterations=     9 aa    -0.491646        0.351226        0.681356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76128191     iterations=     9 aa     0.874167       -0.922243       -0.254041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02966469     iterations=     9 aa     -1.44131        -1.34172        -1.53092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83997210     iterations=     9 aa      1.06731        -1.06490        0.832632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05992798     iterations=     7 aa     -2.58251       -0.772035E-01     1.95712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86042253     iterations=     8 aa      2.00255        -1.60407        0.228403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97077326     iterations=    17 aa     0.721761        -1.45805        -1.50268    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48176135     iterations=    24 aa     -1.50389        -2.00036        -1.68527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57022296     iterations=    10 aa     0.958872        0.225422         1.62368    
guidesymopt> BEST orientation guidesym value     -20.67472325     for aa      1.347956602        -2.213201822        0.9848787986     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9975026     RMS=    0.5030561396E-02
guidesymcheck> mean and sd:         0.4918790373        0.4671178048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0810645636        2.0810645636       -3.7209572190
guidesymcheck> mean and sd:         0.4701875422        0.4120580184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31657 E=    -119.992573718848     steps=  100 RMS= 0.63168E-02 Markov E=    -120.997502569479     t=     1921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31658 E=    -120.669215378039     steps=   69 RMS= 0.55663E-02 Markov E=    -120.997502569479     t=     1921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31659 E=    -120.150916137604     steps=   82 RMS= 0.72487E-02 Markov E=    -120.997502569479     t=     1921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31660 E=    -120.043805476913     steps=   80 RMS= 0.74006E-02 Markov E=    -120.997502569479     t=     1921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31661 E=    -120.607499070859     steps=  141 RMS= 0.60182E-02 Markov E=    -120.997502569479     t=     1922.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31662 E=    -119.832590914931     steps=  113 RMS= 0.58583E-02 Markov E=    -120.997502569479     t=     1922.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31663 E=    -119.074958486685     steps=  107 RMS= 0.64296E-02 Markov E=    -120.997502569479     t=     1922.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31664 E=    -120.789553143230     steps=   98 RMS= 0.69259E-02 Markov E=    -120.997502569479     t=     1922.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31665 E=    -119.814868991198     steps=   94 RMS= 0.78382E-02 Markov E=    -120.997502569479     t=     1922.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31666 E=    -120.953911292490     steps=   81 RMS= 0.70714E-02 Markov E=    -120.997502569479     t=     1922.3
guidesymopt> initial guidesym value for identity orientation=    -20.01456100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37169684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23400222     iterations=    10 aa     -1.11540        0.231428E-01     1.57801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10529044     iterations=    12 aa    -0.297920        -1.17894         1.30356    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37169684     iterations=    10 aa    -0.806256E-01     1.31799        -1.31502    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62035939     iterations=    10 aa     -2.24843        0.465378        0.444318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03649793     iterations=    19 aa    -0.141830       -0.939917       -0.918355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08692115     iterations=     7 aa     0.126525         2.52448         1.06028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98155125     iterations=     8 aa      1.36623        0.262673E-01     1.53265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95655409     iterations=    11 aa     -1.27661        -1.29972         1.33624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09735596     iterations=    23 aa      1.14237        0.459509        0.151345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37169684     iterations=     8 aa    -0.592945         1.07573       -0.553624    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09735596     iterations=    11 aa     -1.82969        0.925434        -1.00171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20005452     iterations=    10 aa    -0.975109        0.439578         1.11409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92450732     iterations=    10 aa    -0.652377         1.78043         1.52077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37169684     iterations=     7 aa     -1.17749        0.398361        0.739347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32210264     iterations=    13 aa     -1.17758       -0.105842        -1.36364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23400222     iterations=    13 aa     -1.13965       -0.650726E-01     1.71586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10529044     iterations=    11 aa     -1.20538        0.427028        -1.63504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92450732     iterations=     9 aa      1.60381        0.580875       -0.816800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37169684     iterations=    11 aa    -0.987641        -2.11116        -1.53362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29233855     iterations=     9 aa      1.58990        0.289745        -1.88854    
guidesymopt> BEST orientation guidesym value     -20.62035939     for aa     -2.248428840        0.4653776136        0.4443182088     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9539113     RMS=    0.7071401888E-02
guidesymcheck> mean and sd:         0.4774444916        0.4918892299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        3.3233382495        3.3233382495       -3.6815718381
guidesymcheck> mean and sd:         0.5010603034        0.4759739357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.5100624563        5.8334007058       -3.6815718381
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31667 E=    -120.986098119477     steps=  157 RMS= 0.67663E-02 Markov E=    -120.953911292490     t=     1922.4
guidesymopt> initial guidesym value for identity orientation=    -20.19570952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20061714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38468581     iterations=    10 aa      1.09670        -1.67264       -0.342299    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71409770     iterations=    10 aa     0.137694        0.896129        0.801991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03822729     iterations=    12 aa    -0.195819         1.98177         2.00266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02733660     iterations=    10 aa    -0.846931        0.971388       -0.966450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03822729     iterations=    11 aa     -1.56152       -0.362725       -0.143157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23965201     iterations=    13 aa     -1.26562        0.815076        -2.47271    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38468581     iterations=    13 aa    -0.377867         1.14697       -0.929490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96156280     iterations=     9 aa    -0.249300        -1.13956        -1.51157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12419731     iterations=    11 aa     0.841831         2.70510       -0.488282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38468581     iterations=    11 aa    -0.114507         1.25786        -1.32384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96156280     iterations=    10 aa     0.436545       -0.955236       -0.357457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23965201     iterations=    10 aa     0.368800         2.09317        0.660436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12419731     iterations=    16 aa     0.542265        0.138602         2.39351    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71409770     iterations=     9 aa     0.464171        0.748294        0.505519E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96815188     iterations=     9 aa     0.994632         1.75946       -0.478812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11402183     iterations=     7 aa     -1.32147         1.90242       -0.433275E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38468581     iterations=    18 aa    -0.171638         1.23786        -1.24293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38468581     iterations=     8 aa    -0.619431        0.995360       -0.510666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96156280     iterations=     9 aa     -1.28328       -0.910945        -2.73581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83268180     iterations=    11 aa     -1.89422        0.242760         2.01525    
guidesymopt> BEST orientation guidesym value     -20.71409770     for aa     0.1376938775        0.8961285473        0.8019912085     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9860981     RMS=    0.6766306415E-02
guidesymcheck> mean and sd:         0.4627583653        0.3702681708 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4536556788        0.3447085251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5492553947        3.0985107894       -3.4124096242
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31668 E=    -120.986945922619     steps=   63 RMS= 0.76251E-02 Markov E=    -120.986098119477     t=     1922.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31669 E=    -119.247603529809     steps=  106 RMS= 0.57830E-02 Markov E=    -120.986945922619     t=     1922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31670 E=    -119.756457314575     steps=   83 RMS= 0.67475E-02 Markov E=    -120.986945922619     t=     1922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31671 E=    -119.340522916537     steps=  124 RMS= 0.79425E-02 Markov E=    -120.986945922619     t=     1922.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31672 E=    -120.014232497664     steps=   91 RMS= 0.67517E-02 Markov E=    -120.986945922619     t=     1922.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31673 E=    -120.389162578445     steps=   72 RMS= 0.72264E-02 Markov E=    -120.986945922619     t=     1922.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31674 E=    -120.690615489685     steps=  107 RMS= 0.70313E-02 Markov E=    -120.986945922619     t=     1922.8
guidesymopt> initial guidesym value for identity orientation=    -19.81207014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90272496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80555652     iterations=    20 aa      1.06295        -2.53045       -0.993015    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23299314     iterations=    10 aa    -0.986709E-01     1.25391        -1.28058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94755602     iterations=     9 aa      1.51392        0.257522       -0.214376    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.29945246     iterations=    16 aa     0.793059       -0.326032        0.415308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89807828     iterations=    11 aa     0.664859        0.571156        -2.87126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97278849     iterations=     9 aa     -1.41878        -1.43098       -0.530867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21365030     iterations=    18 aa     0.963609E-01    -1.25257         1.55405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21365030     iterations=    25 aa      2.20643       -0.602630        -1.22470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07265343     iterations=     7 aa     -1.17184       -0.658573        -1.65105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94178166     iterations=    18 aa     0.110411        -1.57637        -2.33418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21365030     iterations=    13 aa    -0.388629E-01     2.18732        0.996964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21365030     iterations=    11 aa      1.63000         1.21199       -0.162152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71744719     iterations=    15 aa    -0.525252E-01     2.15048       -0.406797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94216965     iterations=    11 aa     -2.86507       -0.180341        0.584155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07265343     iterations=    11 aa      1.12876         1.68225       -0.622272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94523540     iterations=     8 aa    -0.335450         2.56005        0.563532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21687899     iterations=    12 aa     -1.72610        -1.85871        -1.48551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94523540     iterations=     9 aa      2.41616        0.878253       -0.532853    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.29945246     iterations=     9 aa     0.466696       -0.736840       -0.740601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21365030     iterations=    20 aa     -1.00397       -0.516118       -0.523482    
guidesymopt> BEST orientation guidesym value     -20.29945246     for aa     0.7930588240       -0.3260315787        0.4153076447     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6906155     RMS=    0.7031264449E-02
guidesymcheck> mean and sd:         0.5212265537        0.4380803474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0863926329        2.0863926329       -3.6039606067
guidesymcheck> mean and sd:         0.4785438599        0.3821159570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.2245622111        4.3109548439       -3.6039606067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31675 E=    -119.853188841906     steps=   65 RMS= 0.69937E-02 Markov E=    -120.690615489685     t=     1922.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31676 E=    -120.640509673263     steps=   71 RMS= 0.58865E-02 Markov E=    -120.690615489685     t=     1923.0
guidesymopt> initial guidesym value for identity orientation=    -19.86486449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21473320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09048706     iterations=    15 aa     -1.02904         2.24617         1.28571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71090506     iterations=    12 aa    -0.532309        0.855193        0.701439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94805231     iterations=     9 aa     0.687970E-01    0.340292E-01     1.44366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16420666     iterations=    13 aa    -0.206318        -2.28680        0.765460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88762441     iterations=     8 aa     0.963748        -1.81357        -1.90236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13933562     iterations=    18 aa      2.10180        0.123098       -0.793058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04054781     iterations=    11 aa      1.26379        -1.85402       -0.277437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77310253     iterations=    12 aa     0.572511       -0.760293         2.89549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94805231     iterations=    14 aa     0.667377E-01   -0.220737E-01   -0.113202    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38344402     iterations=     9 aa     -2.32717       -0.672274        0.867051    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38344402     iterations=    12 aa     0.919819       -0.622992E-01    0.945536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91079924     iterations=    18 aa     -1.70007        0.267859       -0.117789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01828026     iterations=    13 aa     -1.52619         1.79537         1.02880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74723399     iterations=    12 aa    -0.663988        -1.28571       -0.875772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77559690     iterations=    13 aa      3.06906        0.146112        0.426242    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90979479     iterations=     9 aa      1.25539        0.496550        -1.36320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21473320     iterations=     9 aa    -0.524833        -2.16533       -0.959464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84670735     iterations=    15 aa    -0.512811        -2.62325        0.591589E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76734033     iterations=    10 aa     -2.03034         1.77027        0.209077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05647910     iterations=    12 aa      2.03481        0.955578        -1.22872    
guidesymopt> BEST orientation guidesym value     -20.38344402     for aa     0.9198191366       -0.6229923711E-01    0.9455363386     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6405097     RMS=    0.5886509095E-02
guidesymcheck> mean and sd:         0.5024681772        0.4760651204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.8088420730        2.8088420730       -3.7044950810
guidesymcheck> mean and sd:         0.5026599691        0.4652262155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.6913059126        5.5001479857       -3.7044950810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31677 E=    -119.863707843686     steps=   62 RMS= 0.38967E-02 Markov E=    -120.640509673263     t=     1923.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31678 E=    -119.250474302510     steps=  108 RMS= 0.58788E-02 Markov E=    -120.640509673263     t=     1923.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31679 E=    -120.239988275694     steps=   92 RMS= 0.62420E-02 Markov E=    -120.640509673263     t=     1923.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31680 E=    -120.832136099578     steps=  110 RMS= 0.60287E-02 Markov E=    -120.640509673263     t=     1923.2
guidesymopt> initial guidesym value for identity orientation=    -19.89074518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04847076    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12840978     iterations=     6 aa     0.508071         1.54086        -2.43780    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14062632     iterations=    10 aa     0.395153        0.787042        0.324757    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28952476     iterations=     6 aa      1.14451        0.240829        0.678136    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50308479     iterations=    13 aa     0.834420       -0.286320        0.522846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78177541     iterations=    10 aa     0.486350        0.347311        -1.59010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24881873     iterations=    15 aa     -1.14114       -0.532795         2.05401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00299624     iterations=     7 aa     -1.49250        -1.85971        0.558635    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50308479     iterations=    10 aa     -1.37868        -2.60356         1.36101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99370065     iterations=     8 aa      1.27135        -2.57316        0.891696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95050729     iterations=    16 aa     0.945339         1.58892       -0.855498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03341415     iterations=    15 aa     0.473111         2.21854        0.426619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24881873     iterations=    21 aa      1.29085         1.08508        -2.97692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99370065     iterations=     7 aa     -1.89129         2.32070       -0.954365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03341415     iterations=    13 aa      2.49722       -0.657884        -1.18482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95050729     iterations=    20 aa      1.29218       -0.867148         1.50490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15733991     iterations=     8 aa    -0.743820E-01     1.14592       -0.919524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82561653     iterations=     8 aa    -0.255386       -0.904357E-01    0.350242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11268856     iterations=     8 aa    -0.865039       -0.952813       -0.106940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22096366     iterations=     8 aa      1.38760         1.88669        0.540994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11268856     iterations=    10 aa     0.712407        -1.39762         1.90757    
guidesymopt> BEST orientation guidesym value     -20.50308479     for aa     0.8344204569       -0.2863198519        0.5228460494     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8321361     RMS=    0.6028690814E-02
guidesymcheck> mean and sd:         0.5204262480        0.4748765751 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      20        1.9745525144        1.9745525144       -3.2537890425
       9        2.0895960965        2.0895960965       -3.7150012577
      30        2.1029768099        2.1029768099       -3.5646718667
guidesymcheck> suggest replacing atom       30 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31681 E=     -119.7655359866 steps=  108 RMS= 0.74219E-02                               t=     1923.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31682 E=     -120.3279023879 steps=  145 RMS= 0.70575E-02                               t=     1923.4
guidesymcheck> mean and sd:         0.5375142006        0.5157898704 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        2.1311426235        2.2347096127       -3.6353854638
      30        2.1889832538        4.2919600637       -3.3280872177
      62        2.1919761519        2.3545255426       -3.7930315111
guidesymcheck> suggest replacing atom       62 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31683 E=     -119.7502646861 steps=   60 RMS= 0.63771E-02                               t=     1923.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31684 E=     -118.4510257176 steps=  155 RMS= 0.78793E-02                               t=     1923.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31685 E=    -119.207843638151     steps=  286 RMS= 0.54198E-02 Markov E=    -120.832136099578     t=     1923.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31686 E=    -120.831603858108     steps=   73 RMS= 0.70968E-02 Markov E=    -120.832136099578     t=     1923.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31687 E=    -119.379834283614     steps=   69 RMS= 0.72587E-02 Markov E=    -120.831603858108     t=     1923.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31688 E=    -120.427775642632     steps=  117 RMS= 0.71892E-02 Markov E=    -120.831603858108     t=     1923.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31689 E=    -120.054391234584     steps=  105 RMS= 0.70503E-02 Markov E=    -120.831603858108     t=     1923.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31690 E=    -119.180710833111     steps=  115 RMS= 0.76908E-02 Markov E=    -120.831603858108     t=     1923.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31691 E=    -119.932051856519     steps=   86 RMS= 0.67740E-02 Markov E=    -120.831603858108     t=     1924.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31692 E=    -120.165187566314     steps=  112 RMS= 0.76067E-02 Markov E=    -120.831603858108     t=     1924.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31693 E=    -120.329562146306     steps=  108 RMS= 0.69773E-02 Markov E=    -120.831603858108     t=     1924.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31694 E=    -120.344607977441     steps=   65 RMS= 0.70362E-02 Markov E=    -120.831603858108     t=     1924.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31695 E=    -120.135057224742     steps=   81 RMS= 0.78571E-02 Markov E=    -120.831603858108     t=     1924.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31696 E=    -120.769305191871     steps=   65 RMS= 0.72243E-02 Markov E=    -120.831603858108     t=     1924.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31697 E=    -119.886579040540     steps=  123 RMS= 0.72390E-02 Markov E=    -120.831603858108     t=     1924.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31698 E=    -120.689130819325     steps=  162 RMS= 0.59339E-02 Markov E=    -120.831603858108     t=     1924.4
guidesymopt> initial guidesym value for identity orientation=    -20.10175184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57978413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49145847     iterations=    12 aa     0.899482        0.814780         2.18775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46358857     iterations=    16 aa      1.35638        0.173641        -1.85336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48330486     iterations=    12 aa    -0.101556       -0.276471        -1.69329    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71152991     iterations=    11 aa     -1.26713         1.83758       -0.283375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22404867     iterations=    13 aa     -1.08573        -1.53239       -0.598883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57978413     iterations=    13 aa     0.788292E-01    0.864308         1.16979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55609420     iterations=    12 aa     0.866311        -1.95470       -0.434978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34327119     iterations=     9 aa     0.960099        -1.09457         1.62803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17075872     iterations=    12 aa     0.615990        -1.60555         2.06494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01188482     iterations=    11 aa     0.450060        -2.34960        0.436179E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44026972     iterations=    11 aa    -0.809275        0.905058       -0.786589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48330486     iterations=     5 aa    -0.814390E-01   -0.277312        -1.56151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38324681     iterations=    14 aa     0.265221         1.93843         1.79091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62896531     iterations=    18 aa    -0.705649         2.43666         1.11917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52875573     iterations=     8 aa    -0.926222        0.839692E-01   -0.928429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23363167     iterations=     5 aa      1.00223        -1.13276        -1.98938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98968778     iterations=     9 aa    -0.827049         1.33246        -1.77435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17075872     iterations=     6 aa     0.306047        -1.58382         1.80554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62896531     iterations=    19 aa    -0.381091         2.44199         1.01772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48330486     iterations=    20 aa    -0.128591       -0.273996        -1.86547    
guidesymopt> BEST orientation guidesym value     -20.71152991     for aa     -1.267130971         1.837581873       -0.2833753954     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6891308     RMS=    0.5933941517E-02
guidesymcheck> mean and sd:         0.4873355912        0.3756746286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.7281374587        1.7281374587       -3.7761977336
guidesymcheck> mean and sd:         0.4788417270        0.3716704197 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.6458913778        2.5819608458       -3.1162145766
      40        1.7299407778        2.2986419808       -3.6921389229
guidesymcheck> suggest replacing atom       40 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31699 E=     -118.4441192616 steps=   75 RMS= 0.74083E-02                               t=     1924.5
guidesymcheck> suggest replacing atom       44 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31700 E=     -120.1507312253 steps=   94 RMS= 0.62962E-02                               t=     1924.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31701 E=    -120.034788126075     steps=   84 RMS= 0.67826E-02 Markov E=    -120.689130819325     t=     1924.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31702 E=    -118.497784332609     steps=  107 RMS= 0.76228E-02 Markov E=    -120.689130819325     t=     1924.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31703 E=    -120.796967285971     steps=  140 RMS= 0.77612E-02 Markov E=    -120.689130819325     t=     1924.7
guidesymopt> initial guidesym value for identity orientation=    -20.08862960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42983988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38480050     iterations=     8 aa      1.61882       -0.629015        -1.45937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86793625     iterations=    12 aa    -0.909389        0.352528        -1.79430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18533830     iterations=     7 aa     0.517502         2.29738         1.71264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43287136     iterations=    11 aa     -1.84143        0.525527E-02   -0.352794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65474130     iterations=    10 aa    -0.386224         2.82320       -0.370481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28245940     iterations=     8 aa     -1.93009        0.931597         1.28164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36142346     iterations=    11 aa    -0.320550        -2.93211       -0.345048E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74127952     iterations=    14 aa      1.68839         2.09692        -1.41187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17751318     iterations=    13 aa    -0.884318        0.647593         1.29780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18533830     iterations=    13 aa    -0.926335         1.06756        -1.40511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17751318     iterations=     8 aa     -1.74778        -1.62969        -1.14396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57359104     iterations=    10 aa    -0.585005E-01   -0.180787        0.501397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32846127     iterations=    14 aa      1.56907        -1.68777         1.39319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21765085     iterations=     8 aa     -1.11693        0.900636        0.218608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38480050     iterations=     7 aa      1.58726       -0.836003        -1.62219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74127952     iterations=    12 aa    -0.908660E-01    -1.09038        -1.58106    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86793625     iterations=     9 aa     0.562726        -1.06646         2.68908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34781280     iterations=     8 aa      1.39746        0.131625        -1.52935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74127952     iterations=     7 aa     -2.23541        -1.30215         1.32026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74127952     iterations=     8 aa     -1.49732         1.57173       -0.259146E-01
guidesymopt> BEST orientation guidesym value     -20.86793625     for aa    -0.9093886320        0.3525280001        -1.794302114     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7969673     RMS=    0.7761184126E-02
guidesymcheck> mean and sd:         0.5022039749        0.4908832256 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        2.0020052892        2.0020052892       -3.7573701862
      57        2.1505031318        2.1505031318       -3.7817683189
guidesymcheck> suggest replacing atom       57 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31704 E=     -119.1120313138 steps=  126 RMS= 0.56737E-02                               t=     1924.8
guidesymcheck> suggest replacing atom       20 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31705 E=     -119.5814146658 steps=   73 RMS= 0.64262E-02                               t=     1924.9
guidesymcheck> mean and sd:         0.4918771850        0.4574793934 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.8825477661        1.9586884605       -3.4827920712
      20        2.0020052892        4.0040105783       -2.9809659654
guidesymcheck> suggest replacing atom       20 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31706 E=     -120.0571022577 steps=   58 RMS= 0.67285E-02                               t=     1924.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31707 E=     -118.7006420149 steps=   84 RMS= 0.72700E-02                               t=     1925.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31708 E=    -118.962793612940     steps=  166 RMS= 0.55444E-02 Markov E=    -120.796967285971     t=     1925.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31709 E=    -120.056182906606     steps=  106 RMS= 0.64142E-02 Markov E=    -120.796967285971     t=     1925.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31710 E=    -120.837320631203     steps=   76 RMS= 0.71544E-02 Markov E=    -120.796967285971     t=     1925.2
guidesymopt> initial guidesym value for identity orientation=    -20.29253205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87212469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84878829     iterations=    12 aa    -0.850610        -1.04618        -2.62857    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87212469     iterations=    13 aa    -0.154334         1.02401        -1.16989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35373363     iterations=     9 aa    -0.552533        -1.84689        -1.47640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42921377     iterations=    14 aa    -0.742008        -1.15207        0.585708E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27522267     iterations=    15 aa      2.19122       -0.558438       -0.313979E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15229933     iterations=    15 aa      1.37848         1.62636       -0.629715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52968986     iterations=     8 aa    -0.115806       -0.127589        -1.13187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40342569     iterations=    18 aa      1.24836       -0.868782        -2.36691    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87212469     iterations=     8 aa     0.587019         1.11900        -2.28806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30714186     iterations=     9 aa    -0.927284        0.575232         1.37346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35373363     iterations=    27 aa     -1.68265       -0.436794         1.71993    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65844280     iterations=     8 aa     -1.06642         2.59616       -0.250567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36586936     iterations=    10 aa    -0.484382         1.29608        0.149498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22523453     iterations=    11 aa      1.66801        0.259379        -2.14318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35884395     iterations=    15 aa    -0.253227        -1.64801        -2.61244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35373363     iterations=    17 aa     -1.60510        0.534788E-01     1.29153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84878829     iterations=    10 aa     0.556143         2.37306        -1.05497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30714186     iterations=     8 aa    -0.902337E-01    0.997843       -0.311373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42701082     iterations=    13 aa     -1.33842         1.27879        -1.38489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25144744     iterations=    10 aa     0.454462E-01     1.15062        0.694387    
guidesymopt> BEST orientation guidesym value     -20.87212469     for aa    -0.1543335982         1.024011502        -1.169890117     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8373206     RMS=    0.7154396380E-02
guidesymcheck> mean and sd:         0.5044557700        0.4263760098 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0205593873        2.0205593873       -3.6684144300
guidesymcheck> mean and sd:         0.5337223371        0.5195191834 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        2.2030935719        3.5541059331       -3.7479647940
      43        2.5801462975        3.3663878813       -3.0970760521
guidesymcheck> suggest replacing atom       43 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31711 E=     -120.0379429740 steps=   86 RMS= 0.79108E-02                               t=     1925.3
guidesymcheck> suggest replacing atom       40 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31712 E=     -119.9111214630 steps=  120 RMS= 0.68746E-02                               t=     1925.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31713 E=    -120.207719984607     steps=   74 RMS= 0.46264E-02 Markov E=    -120.837320631203     t=     1925.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31714 E=    -118.639916752857     steps=  100 RMS= 0.63076E-02 Markov E=    -120.837320631203     t=     1925.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31715 E=    -120.130308336444     steps=   56 RMS= 0.73707E-02 Markov E=    -120.837320631203     t=     1925.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31716 E=    -118.247636523233     steps=   75 RMS= 0.68593E-02 Markov E=    -120.837320631203     t=     1925.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31717 E=    -120.055370089210     steps=   67 RMS= 0.59466E-02 Markov E=    -120.837320631203     t=     1925.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31718 E=    -120.638247346423     steps=   59 RMS= 0.70513E-02 Markov E=    -120.837320631203     t=     1925.6
guidesymopt> initial guidesym value for identity orientation=    -20.43971169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78727640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61770149     iterations=    11 aa     -1.04855         1.01711        0.131881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61770149     iterations=    10 aa      1.13106        -1.24518        0.265249E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23175310     iterations=    13 aa    -0.868827        0.301397        -1.70614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43278397     iterations=    15 aa      2.08702         2.16952        0.380641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43337388     iterations=     9 aa     0.198650         1.00009       -0.683978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49507367     iterations=    14 aa     -2.12000        0.134444        -1.32396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55227867     iterations=    17 aa     0.287104        -1.92112         1.85671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43337388     iterations=     8 aa      1.34104        0.421008        -2.55960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50677203     iterations=     8 aa     -1.45135        -1.43302        0.394951E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64790370     iterations=     9 aa     0.438672       -0.879135        -1.13369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61713815     iterations=    11 aa      1.37905        0.619682        0.406989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33877768     iterations=     8 aa      1.13268         2.06690        -1.89925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65657949     iterations=     8 aa    -0.804993        0.801778         2.47622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61713815     iterations=    15 aa     0.171022         1.90932         1.99247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61770149     iterations=     9 aa    -0.596881         1.35286       -0.495287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37974946     iterations=    17 aa      1.90511         2.00640        0.237911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74930014     iterations=     9 aa      2.37711         1.81642        -1.07084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64149672     iterations=    10 aa     -2.45910       -0.300161       -0.491315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33724549     iterations=     7 aa    -0.511061         1.24134        0.842819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65657949     iterations=     8 aa     0.707027        0.494585       -0.762195    
guidesymopt> BEST orientation guidesym value     -21.23175310     for aa    -0.8688274301        0.3013966871        -1.706144925     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6382473     RMS=    0.7051295712E-02
guidesymcheck> mean and sd:         0.4563632688        0.4640967678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.5239769477        2.5239769477       -3.7126837113
guidesymcheck> mean and sd:         0.4355405928        0.4314197201 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      62        1.7745228002        3.1786781809       -3.7426759105
      20        1.8530211678        4.3769981155       -3.7126837113
      30        1.9053604211        2.0121508569       -3.7417171938
guidesymcheck> suggest replacing atom       30 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31719 E=     -119.4535618232 steps=  104 RMS= 0.62354E-02                               t=     1925.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31720 E=     -120.6404702256 steps=   67 RMS= 0.40805E-02                               t=     1925.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31721 E=    -120.375322769857     steps=   88 RMS= 0.75095E-02 Markov E=    -120.638247346423     t=     1925.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31722 E=    -120.880726736016     steps=   98 RMS= 0.68334E-02 Markov E=    -120.638247346423     t=     1925.8
guidesymopt> initial guidesym value for identity orientation=    -20.25055950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83475049    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83475049     iterations=    17 aa      2.11390         1.68642         1.36908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24049518     iterations=    11 aa     -1.04998         1.00985        0.924925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66831148     iterations=    13 aa     -1.16990       -0.919129        -2.97667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55499720     iterations=    20 aa    -0.731582        0.811445         2.37225    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59615697     iterations=     6 aa    -0.623579       -0.922902        0.638996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48046333     iterations=     5 aa    -0.920987        0.793835       -0.401414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66831148     iterations=    16 aa    -0.620360         2.18748       -0.535517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66831148     iterations=    14 aa    -0.518058         2.22546       -0.585169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48946179     iterations=    13 aa     0.407036        0.661177E-01     1.65045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41817041     iterations=    11 aa     -1.35159         1.24874        -1.37655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43222078     iterations=    16 aa     0.803329       -0.194887        -1.74865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29304187     iterations=     8 aa    -0.870136        0.645220         1.33716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55499720     iterations=    10 aa      1.50636        -2.13482         1.05768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43222078     iterations=    20 aa     0.552486        -2.61620        0.894655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41166341     iterations=    12 aa     -1.49265       -0.488781       -0.256210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29473353     iterations=    12 aa     0.826688         1.53480       -0.766570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05290565     iterations=     9 aa    -0.901636        -1.65475        -2.31254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66831148     iterations=    16 aa     -2.39393       -0.682313         1.09051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24049518     iterations=    23 aa      1.10607         1.17300        -1.62461    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41817041     iterations=    22 aa     -1.21962         1.46541        -1.55338    
guidesymopt> BEST orientation guidesym value     -20.83475049     for aa     0.9645865319        -2.005450963       -0.3860234155     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8807267     RMS=    0.6833421860E-02
guidesymcheck> mean and sd:         0.5065991822        0.4688562846 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5244068579        0.4645939389 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.0051954104        2.8618275790       -3.5382053618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31723 E=    -120.988751469164     steps=   74 RMS= 0.72071E-02 Markov E=    -120.880726736016     t=     1925.9
guidesymopt> initial guidesym value for identity orientation=    -20.22540586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41903901    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42901072     iterations=     7 aa    -0.252421        -1.20345        -2.34913    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57273240     iterations=    13 aa     -2.39390       -0.554057         1.05696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36669620     iterations=     8 aa     0.726141E-02   -0.366695         1.00263    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67088202     iterations=     9 aa    -0.573391        0.725766       -0.220461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41804471     iterations=     8 aa    -0.772101         1.30951         1.96147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38250344     iterations=    10 aa     0.654125        -2.76424        0.674449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20022405     iterations=     8 aa    -0.131207       -0.355654         2.08621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14760821     iterations=     8 aa     -1.02028        0.911180         2.09478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20022405     iterations=     9 aa    -0.274085        0.224085        -1.68361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15908803     iterations=     7 aa    -0.746716         1.66263        -1.23553    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26075180     iterations=    12 aa     -2.89969       -0.988012       -0.261024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43701883     iterations=     6 aa     -1.58323       -0.162942       -0.575587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26075180     iterations=    15 aa     -2.79963        -1.21221       -0.250880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41804471     iterations=     7 aa     -1.50909        -1.19112       -0.369253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30201013     iterations=     6 aa      2.73337        0.539585         1.41648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14250655     iterations=    12 aa    -0.824660        0.419039       -0.783001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31182192     iterations=     6 aa     -1.04213        -1.18584        -1.20034    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93175270     iterations=    18 aa      2.34804       -0.898228       -0.879194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57273240     iterations=     8 aa     0.205945       -0.955212        -1.02846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67088202     iterations=    14 aa      1.95582        -1.08355        0.304510    
guidesymopt> BEST orientation guidesym value     -20.93175270     for aa      2.348039958       -0.8982275838       -0.8791936932     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9887515     RMS=    0.7207073812E-02
guidesymcheck> mean and sd:         0.4729237980        0.4946495871 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      62        2.0608297685        2.0608297685       -3.6992812650
      30        2.1014198721        2.1014198721       -3.7491909381
      20        2.4060742080        2.4060742080       -3.6357972780
guidesymcheck> suggest replacing atom       20 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31724 E=     -118.8964234413 steps=   44 RMS= 0.73532E-02                               t=     1925.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31725 E=     -120.4279121197 steps=   81 RMS= 0.78263E-02                               t=     1926.0
guidesymcheck> mean and sd:         0.4780379006        0.4928254714 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.4654345023        4.8715087103       -3.6679181141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31726 E=    -120.424698243787     steps=   95 RMS= 0.70718E-02 Markov E=    -120.988751469164     t=     1926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31727 E=    -120.081375375109     steps=  161 RMS= 0.55986E-02 Markov E=    -120.988751469164     t=     1926.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31728 E=    -120.693416810871     steps=   78 RMS= 0.73982E-02 Markov E=    -120.988751469164     t=     1926.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31729 E=    -120.222271063139     steps=  140 RMS= 0.66270E-02 Markov E=    -120.988751469164     t=     1926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31730 E=    -120.296702784824     steps=   70 RMS= 0.76598E-02 Markov E=    -120.988751469164     t=     1926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31731 E=    -120.784557775163     steps=   70 RMS= 0.62027E-02 Markov E=    -120.988751469164     t=     1926.3
guidesymopt> initial guidesym value for identity orientation=    -20.38363638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68700719    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68700719     iterations=     9 aa     0.428680E-01   -0.174782        0.411003    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70172533     iterations=     9 aa     -1.22182        -2.12546        0.344053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68700719     iterations=    20 aa     0.920118E-01   -0.161458        0.964369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10862432     iterations=     8 aa    -0.294665        -1.56164        -1.07869    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68700719     iterations=    18 aa     0.151425       -0.131357         1.63875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69457109     iterations=    22 aa     -1.72583         1.85520         1.67630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44000388     iterations=    17 aa      1.30153        0.903097        0.178072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21456570     iterations=     9 aa     -1.07985        -1.87178         1.90636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56973340     iterations=    14 aa      1.00263         1.45694       -0.203728E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69457109     iterations=    10 aa      1.50109         1.28029       -0.178613    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84005487     iterations=    10 aa      1.78359         1.50127        0.136236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44000388     iterations=     6 aa      1.56672       -0.959274        -1.56962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68700719     iterations=    16 aa     0.599328E-01     2.96252       -0.145109E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70172533     iterations=    22 aa     0.534286        0.483395        0.130919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67804070     iterations=    21 aa     -2.35382        -1.77166        -1.44972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59740284     iterations=     7 aa     0.931555         2.50208         1.88377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53527488     iterations=    19 aa     -1.64732        -1.40613       -0.665577E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67850161     iterations=    12 aa     -1.79127        -1.50381       -0.340191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21456570     iterations=    12 aa     0.795761         2.21422        -2.11551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67804070     iterations=     9 aa      2.38360        0.493835         1.00104    
guidesymopt> BEST orientation guidesym value     -20.84005487     for aa      1.783590657         1.501268521        0.1362363437     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7845578     RMS=    0.6202723855E-02
guidesymcheck> mean and sd:         0.5368794233        0.5653066383 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        2.2653562439        2.2653562439       -3.7344735870
      20        2.4313278477        2.4313278477       -3.6385067637
guidesymcheck> suggest replacing atom       20 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31732 E=     -118.8728894401 steps=   51 RMS= 0.72402E-02                               t=     1926.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31733 E=     -119.3133980724 steps=  103 RMS= 0.44274E-02                               t=     1926.5
guidesymcheck> mean and sd:         0.5211414426        0.5424114032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.4322850232        4.8636128709       -3.6064462253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31734 E=    -119.934391800498     steps=   83 RMS= 0.75703E-02 Markov E=    -120.784557775163     t=     1926.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31735 E=    -120.158378460047     steps=   99 RMS= 0.61743E-02 Markov E=    -120.784557775163     t=     1926.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31736 E=    -120.126376995846     steps=  125 RMS= 0.72440E-02 Markov E=    -120.784557775163     t=     1926.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31737 E=    -120.343897652619     steps=   95 RMS= 0.77186E-02 Markov E=    -120.784557775163     t=     1926.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31738 E=    -119.708925354884     steps=   80 RMS= 0.58156E-02 Markov E=    -120.784557775163     t=     1926.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31739 E=    -120.765987407160     steps=   55 RMS= 0.68190E-02 Markov E=    -120.784557775163     t=     1926.8
guidesymopt> initial guidesym value for identity orientation=    -20.39480368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64988340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19555239     iterations=    10 aa    -0.720980         1.67172        -1.21854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02008583     iterations=    23 aa     0.893782        0.195003       -0.105516E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41730760     iterations=    13 aa     -2.62850        -1.66333       -0.476161E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66892705     iterations=     9 aa    -0.802769        -2.41476        -1.08849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41799148     iterations=    13 aa      2.41237        -2.05517       -0.550363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50945591     iterations=    10 aa      2.43666         1.81633       -0.268429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57532618     iterations=    12 aa     -2.36026       -0.631818         1.08945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57532618     iterations=    16 aa     -2.31528        0.800736E-01    0.812203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40677185     iterations=     8 aa    -0.468292        -1.63809         1.20758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41730760     iterations=    13 aa      3.08030        0.703851        0.617364E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19555239     iterations=     9 aa     0.758773        -1.40482        -1.17528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52980871     iterations=     7 aa     0.470105         1.57433        -2.31459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52980871     iterations=     9 aa    -0.981100        -1.34696         2.36001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49768828     iterations=     8 aa     -2.08749        -2.21471        0.568825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57532618     iterations=    13 aa     -1.13253         1.88915       -0.280703    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66892705     iterations=    13 aa     0.297023         1.03081        -1.99557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41889303     iterations=    10 aa    -0.394447        -1.44289       -0.511646    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99480607     iterations=    14 aa     0.401660         2.45310        0.772312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47016813     iterations=     7 aa      1.21539         1.20532        -2.53976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57532618     iterations=    21 aa     0.737781       -0.605310        0.173881    
guidesymopt> BEST orientation guidesym value     -20.99480607     for aa     0.4016597724         2.453100006        0.7723116406     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7659874     RMS=    0.6818986615E-02
guidesymcheck> mean and sd:         0.4687173486        0.4935464235 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      30        1.9743938422        1.9743938422       -3.8229864403
      62        2.0747979192        2.0747979192       -3.6056952143
      20        2.4208750456        2.4208750456       -3.6533630267
guidesymcheck> suggest replacing atom       20 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31740 E=     -119.9108811099 steps=   89 RMS= 0.64751E-02                               t=     1926.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31741 E=     -119.0856437324 steps=   75 RMS= 0.70284E-02                               t=     1926.9
guidesymcheck> mean and sd:         0.4658170533        0.4612107181 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.4208750456        4.8417500911       -3.2179816886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31742 E=    -119.270034903264     steps=   61 RMS= 0.66907E-02 Markov E=    -120.765987407160     t=     1926.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31743 E=    -120.928243804213     steps=   57 RMS= 0.73255E-02 Markov E=    -120.765987407160     t=     1927.0
guidesymopt> initial guidesym value for identity orientation=    -20.32177592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33464500    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48619799     iterations=    22 aa     0.486336        0.480257        0.215427    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65937965     iterations=    14 aa     -1.34834         1.70494       -0.226492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48619799     iterations=    12 aa     0.197503E-01    -2.62730        0.736978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44787973     iterations=    12 aa     0.936451         1.30742        0.711454    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65937965     iterations=    14 aa      1.03225        0.873311         2.51066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49483551     iterations=     7 aa    -0.773894        -1.67196         1.38408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16902608     iterations=     6 aa     -1.17504         1.10670        0.540001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10583428     iterations=    12 aa     -2.37167       -0.231900        -1.71094    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77611400     iterations=    17 aa      1.53316        -1.61700       -0.328213E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44177663     iterations=    13 aa    -0.103669       -0.147847        -1.08395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15390254     iterations=    15 aa    -0.503162        -1.74079       -0.769382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17749249     iterations=     7 aa      1.53686       -0.164833        0.404846E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19426308     iterations=     7 aa      1.88914        -1.14777         1.00790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44787973     iterations=    11 aa      1.62542       -0.730693E-01   -0.842372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30921742     iterations=     9 aa      2.09971        0.512679        -1.88245    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99874684     iterations=     6 aa     0.122004       -0.996962         2.04698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77611400     iterations=    14 aa     -1.02424       -0.774194         2.58661    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99874684     iterations=    11 aa     0.514484E-01     2.51931        0.898786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15390254     iterations=    12 aa      1.63396        0.823355        -2.13370    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99874684     iterations=    17 aa    -0.832318       -0.153331       -0.777103    
guidesymopt> BEST orientation guidesym value     -20.99874684     for aa     0.1220035531       -0.9969616816         2.046984023     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9282438     RMS=    0.7325549440E-02
guidesymcheck> mean and sd:         0.4499258119        0.4477968333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.1292753999        2.1292753999       -3.7382966625
guidesymcheck> mean and sd:         0.4676447013        0.5332591979 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        2.1292753999        4.2585507998       -3.7382966625
      38        2.8393533152        4.6138058449       -3.9687676570
guidesymcheck> suggest replacing atom       38 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31744 E=     -119.0681676699 steps=   69 RMS= 0.67084E-02                               t=     1927.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31745 E=     -119.1402178333 steps=   54 RMS= 0.79038E-02                               t=     1927.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31746 E=    -118.851352330213     steps=  125 RMS= 0.71398E-02 Markov E=    -120.928243804213     t=     1927.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31747 E=    -120.719816536236     steps=   79 RMS= 0.59891E-02 Markov E=    -120.928243804213     t=     1927.2
guidesymopt> initial guidesym value for identity orientation=    -20.33703328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45032307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93376688     iterations=    22 aa     0.821331        -1.04832         2.95795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46225338     iterations=    11 aa     0.210188E-01   -0.154781        0.569561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71141563     iterations=    13 aa     -2.30891         1.69409       -0.818930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55965011     iterations=     7 aa     0.451041         1.88917        0.622666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28893045     iterations=    25 aa      1.83134       -0.825447         1.28869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15458491     iterations=    10 aa    -0.258728        0.273504        0.858716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71141563     iterations=    12 aa    -0.483265        -2.61843        0.535242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41475592     iterations=     8 aa      2.03733       -0.311291         2.08328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32341472     iterations=     9 aa    -0.732638         1.91935         2.09882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39365801     iterations=     8 aa     0.465779        -2.12784        -1.34980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68930558     iterations=     9 aa      1.17021        -2.27461        0.951004    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44005367     iterations=    10 aa      1.98700        -1.66715         1.74171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46225338     iterations=    16 aa     0.136437       -0.121455         1.98308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63539466     iterations=    17 aa    -0.283943        -1.03983        -1.81903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89437260     iterations=    11 aa      2.27404         1.36379         1.23781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74888161     iterations=     9 aa      1.01048         1.93022        0.153634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68930558     iterations=     8 aa     -1.05473        -2.07171        0.845442E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93376688     iterations=    26 aa     -2.28147         2.03007         1.33500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46225338     iterations=    13 aa    -0.464208E-01   -0.147578       -0.308133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14052954     iterations=     7 aa     -1.48639       -0.539871E-01     1.70482    
guidesymopt> BEST orientation guidesym value     -20.93376688     for aa     -2.281468140         2.030067416         1.334997817     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7198165     RMS=    0.5989113688E-02
guidesymcheck> mean and sd:         0.4673432073        0.4843489027 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        2.2654935424        2.2654935424       -3.7338034835
      38        2.5589605896        2.5589605896       -3.7529773129
guidesymcheck> suggest replacing atom       38 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31748 E=     -118.5412546407 steps=   61 RMS= 0.73809E-02                               t=     1927.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31749 E=     -120.7194386089 steps=  106 RMS= 0.58155E-02                               t=     1927.4
guidesymcheck> mean and sd:         0.4631749072        0.4311635814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8586302947        4.1241238371       -3.7338975280
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31750 E=    -119.868448476765     steps=  137 RMS= 0.68404E-02 Markov E=    -120.719816536236     t=     1927.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31751 E=    -120.888831742082     steps=   68 RMS= 0.75727E-02 Markov E=    -120.719816536236     t=     1927.5
guidesymopt> initial guidesym value for identity orientation=    -20.05193781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79080012    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38365443     iterations=    10 aa     -2.59467        0.151164       -0.994912    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24983058     iterations=     7 aa     0.453980        0.183131         2.66702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06853513     iterations=    14 aa    -0.553099        0.971053        0.438855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38717261     iterations=    16 aa     -1.23430       -0.709862E-01     1.46083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43603081     iterations=     9 aa     -1.27611        0.452439        -2.43928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32310838     iterations=     9 aa      1.65025        -1.06702        0.438891E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72046401     iterations=    14 aa    -0.922092        0.368479        -1.91191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25217225     iterations=    12 aa     0.133147       -0.150841         1.65390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36803266     iterations=     9 aa     -1.62188        -1.73169       -0.155186E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38365443     iterations=    11 aa     0.888025        0.188592        -1.56678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15893243     iterations=    22 aa      1.95049        0.359762       -0.911714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00971931     iterations=    11 aa     0.425744E-01    0.527468       -0.628641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25560495     iterations=    29 aa     -1.10301         1.84271        -1.66671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03565865     iterations=    11 aa      1.34866       -0.557886       -0.860945E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38717261     iterations=     9 aa     -1.26406       -0.280535         1.73651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94105590     iterations=     6 aa     -1.57572       -0.461172        0.607756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36803266     iterations=    10 aa     0.714008        0.334890       -0.751258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72046401     iterations=     9 aa    -0.119665       -0.918188         1.48917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25217225     iterations=    11 aa     0.240551       -0.732911E-01     2.75261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72046401     iterations=    17 aa    -0.754250       -0.371189       -0.354286    
guidesymopt> BEST orientation guidesym value     -20.79080012     for aa     -1.565616652        -2.224643654        -1.264362129     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8888317     RMS=    0.7572725401E-02
guidesymcheck> mean and sd:         0.4878965195        0.3995268250 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4946093698        0.4212164116 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7783820499        2.4384944016       -3.5938758311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31752 E=    -120.121861295616     steps=   98 RMS= 0.64581E-02 Markov E=    -120.888831742082     t=     1927.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31753 E=    -120.932733856348     steps=  152 RMS= 0.61834E-02 Markov E=    -120.888831742082     t=     1927.7
guidesymopt> initial guidesym value for identity orientation=    -20.06014518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47696362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21844247     iterations=    10 aa     0.562599        -1.49070        0.425119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40480095     iterations=    21 aa      1.10096        0.107519         1.68597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38830818     iterations=    12 aa    -0.721001       -0.682374       -0.386211    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61439087     iterations=    10 aa     0.611244         2.34088        0.644005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38830818     iterations=    11 aa     0.623172        -1.04375         2.05684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29863072     iterations=    10 aa    -0.354823         2.81627       -0.283631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03403284     iterations=     9 aa     0.356323        -1.49625       -0.510934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38268373     iterations=    16 aa     0.318864        0.539882        0.774539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08690283     iterations=    10 aa      1.53304        0.111326       -0.704953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49448001     iterations=    11 aa     -1.11420        0.671403        -2.02132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38830818     iterations=     9 aa     -1.21265        0.296259        -2.17262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12916521     iterations=    13 aa     0.902934       -0.200163       -0.931435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33601592     iterations=     8 aa     0.213684         1.12229         1.05803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26634265     iterations=    11 aa     0.197864       -0.651860E-01     2.90832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38268373     iterations=    14 aa     0.631374        0.838404E-01   -0.977759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02465242     iterations=     7 aa      1.35683        0.123548        0.536612    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.61439087     iterations=     7 aa    -0.878754        0.141317E-01    -1.25945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38268373     iterations=    11 aa     0.633399        0.771443E-01   -0.998650    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02240574     iterations=    15 aa      2.46465         1.43161        0.955736E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05042536     iterations=     9 aa     0.577084       -0.531090         2.47143    
guidesymopt> BEST orientation guidesym value     -20.61439087     for aa     0.6112436967         2.340881072        0.6440051508     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9327339     RMS=    0.6183412419E-02
guidesymcheck> mean and sd:         0.5036699446        0.4835050663 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.9917216152        1.9917216152       -3.7494715243
      38        2.4136971157        2.4136971157       -3.4948918010
guidesymcheck> suggest replacing atom       38 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31754 E=     -120.0050517456 steps=   96 RMS= 0.71120E-02                               t=     1927.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31755 E=     -119.9002447745 steps=   83 RMS= 0.72211E-02                               t=     1927.8
guidesymcheck> mean and sd:         0.5149102947        0.4638957497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.9230827190        4.3367798347       -3.6396340257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31756 E=    -120.185793343224     steps=   72 RMS= 0.65208E-02 Markov E=    -120.932733856348     t=     1927.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31757 E=    -120.932597055699     steps=   88 RMS= 0.69187E-02 Markov E=    -120.932733856348     t=     1927.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31758 E=    -119.065143665968     steps=  111 RMS= 0.57226E-02 Markov E=    -120.932597055699     t=     1927.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31759 E=    -120.663025556479     steps=  119 RMS= 0.68478E-02 Markov E=    -120.932597055699     t=     1928.0
guidesymopt> initial guidesym value for identity orientation=    -20.21479414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46269944    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14454168     iterations=    13 aa    -0.852703       -0.695207E-01    -1.16199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32213560     iterations=    11 aa     -2.02947       -0.670307         1.52701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45163508     iterations=    14 aa     -1.12223        -1.16200        -2.61802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19956624     iterations=    10 aa      1.75788         2.26586        -1.04861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46269944     iterations=    10 aa     0.878381        0.636779       -0.336352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32213560     iterations=     8 aa     0.681043        -1.15265       -0.356804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45163508     iterations=    13 aa     -1.59944         1.26752        0.170857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05147208     iterations=    16 aa    -0.816613        -1.07505        -1.40608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36442432     iterations=     7 aa    -0.199756E-01     1.07890        0.647298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45163508     iterations=    15 aa     -2.06662        -1.51558         1.56652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59562004     iterations=     8 aa     0.667988       -0.229796        -1.85772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45163508     iterations=    10 aa     0.307946         2.21035        -1.08036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45163508     iterations=    14 aa     0.528866       -0.984519       -0.486085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26604046     iterations=     8 aa     -2.27854        0.833476        0.808009    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14454168     iterations=    15 aa     0.277103         2.44679        0.722252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10055834     iterations=     8 aa     -3.05085       -0.449496       -0.854136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10552836     iterations=    15 aa     0.905101        -2.10176       -0.435541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45163508     iterations=    11 aa    -0.626793        -1.25491        -2.14237    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14454168     iterations=    26 aa     0.936921         2.19243        0.458882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33315633     iterations=    15 aa    -0.309330         1.51359        0.127988    
guidesymopt> BEST orientation guidesym value     -21.14454168     for aa    -0.8527032330       -0.6952068673E-01    -1.161986872     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6630256     RMS=    0.6847834990E-02
guidesymcheck> mean and sd:         0.4674534717        0.5036129686 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0787308565        2.0787308565       -3.3760464942
guidesymcheck> mean and sd:         0.4684154590        0.5009949002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.3246771251        4.4034079816       -3.3760464942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31760 E=    -119.939382145872     steps=  172 RMS= 0.58921E-02 Markov E=    -120.663025556479     t=     1928.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31761 E=    -120.662972228272     steps=   58 RMS= 0.55127E-02 Markov E=    -120.663025556479     t=     1928.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31762 E=    -120.662677145205     steps=   76 RMS= 0.73785E-02 Markov E=    -120.662972228272     t=     1928.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31763 E=    -120.029239638628     steps=   76 RMS= 0.64937E-02 Markov E=    -120.662677145205     t=     1928.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31764 E=    -120.312414022395     steps=  137 RMS= 0.71754E-02 Markov E=    -120.662677145205     t=     1928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31765 E=    -120.446299750062     steps=   83 RMS= 0.65522E-02 Markov E=    -120.662677145205     t=     1928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31766 E=    -120.505672829471     steps=  115 RMS= 0.65119E-02 Markov E=    -120.662677145205     t=     1928.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31767 E=    -119.182242353439     steps=   93 RMS= 0.69240E-02 Markov E=    -120.662677145205     t=     1928.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31768 E=    -120.654438210261     steps=   60 RMS= 0.78778E-02 Markov E=    -120.662677145205     t=     1928.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31769 E=    -120.609133146656     steps=  127 RMS= 0.74869E-02 Markov E=    -120.662677145205     t=     1928.6
guidesymopt> initial guidesym value for identity orientation=    -19.92412395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17830415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17641877     iterations=    10 aa     0.262848        0.644483         1.01028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21051452     iterations=    12 aa      1.11130        0.212294        -1.14489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93537292     iterations=    12 aa    -0.425383         1.88706        -1.57568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01466352     iterations=    17 aa     0.370910         2.35641       -0.548548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10518908     iterations=     8 aa     -1.38313        -1.27657        0.793777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17830415     iterations=    12 aa    -0.574920        -2.35020        -1.59123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04214763     iterations=    11 aa     -1.40900        0.735591        -1.16554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06805906     iterations=    19 aa     0.380960       -0.361955E-01     1.69423    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.21051452     iterations=     8 aa    -0.536839         1.20393         2.06115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01600766     iterations=     9 aa     0.351554        -2.02584         1.47165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96664078     iterations=     8 aa     0.787668E-01   -0.703671E-01     1.71903    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10518908     iterations=    18 aa     -1.59776       -0.898961        0.471143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83705410     iterations=    16 aa      1.54961        0.976080        0.914922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92522033     iterations=     8 aa      1.47628        0.523142         2.52359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17830415     iterations=    10 aa    -0.606139         1.09767        -1.05844    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.21051452     iterations=    17 aa     -1.40733        -1.53048        0.222978E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96664078     iterations=     7 aa     0.121055       -0.350316E-01     2.61285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10518908     iterations=    11 aa      1.03211        0.940017        0.940451    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.21733023     iterations=    12 aa      1.32705        -1.56015       -0.107238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04542985     iterations=     8 aa    -0.469591         2.17190       -0.899742    
guidesymopt> BEST orientation guidesym value     -20.21733023     for aa      1.327049905        -1.560148853       -0.1072377128     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6091331     RMS=    0.7486852883E-02
guidesymcheck> mean and sd:         0.5400787638        0.3914315022 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5454553064        0.3912960377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8507573999        2.5850279753       -3.8196086192
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31770 E=    -119.720410554371     steps=  116 RMS= 0.77239E-02 Markov E=    -120.609133146656     t=     1928.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31771 E=    -120.411661897725     steps=   82 RMS= 0.72278E-02 Markov E=    -120.609133146656     t=     1928.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31772 E=    -119.314185013716     steps=   78 RMS= 0.54101E-02 Markov E=    -120.609133146656     t=     1928.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31773 E=    -120.244459569086     steps=   85 RMS= 0.75461E-02 Markov E=    -120.609133146656     t=     1928.9
guidesymopt> initial guidesym value for identity orientation=    -20.22914107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24143170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16987122     iterations=    12 aa     -1.73610        -1.48545        -1.79635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04820228     iterations=     8 aa     0.907074         2.82434        0.459218    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38547074     iterations=    19 aa      1.08151        0.281197         1.76987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24246576     iterations=    20 aa     0.930024         1.11949         1.22015    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77653702     iterations=     7 aa    -0.228803        0.980805        -1.01204    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77653702     iterations=    12 aa     0.271240         1.10232        -1.85887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08675009     iterations=    12 aa    -0.213952E-01   -0.390981        0.659527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38547074     iterations=    14 aa    -0.384466         2.25590       -0.754900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38547074     iterations=     8 aa     0.986611       -0.187008        0.972903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21778306     iterations=    16 aa     -1.66085         1.52273        -1.82777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99271973     iterations=     8 aa      1.49009       -0.485101       -0.425794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40879271     iterations=    11 aa     -2.36411        0.358066E-01    -1.18183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21778306     iterations=    33 aa     0.925852         1.03517        0.336752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37601425     iterations=    11 aa     -1.95680         2.04147       -0.752230E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38547074     iterations=     8 aa     0.480288       -0.852594       -0.628150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40879271     iterations=    23 aa    -0.348698        -2.10010        0.440426    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77653702     iterations=     9 aa    -0.637826        0.718344       -0.991620E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87240886     iterations=    13 aa    -0.187559       -0.835216         1.22089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38547074     iterations=    16 aa     0.135024        -1.03536        -1.32771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24143170     iterations=     7 aa      2.99693        0.885076       -0.327546E-01
guidesymopt> BEST orientation guidesym value     -20.87240886     for aa    -0.1875585968       -0.8352160253         1.220894384     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2444596     RMS=    0.7546077229E-02
guidesymcheck> mean and sd:         0.4437908395        0.3890331278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8428670253        1.8428670253       -3.6425424418
guidesymcheck> mean and sd:         0.4767749950        0.4759454888 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        2.0480928012        2.8740302708       -3.4605466108
       9        2.1667542882        2.8199528975       -3.7357519284
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31774 E=     -120.2401979113 steps=   55 RMS= 0.73407E-02                               t=     1929.0
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31775 E=     -119.7279765628 steps=  106 RMS= 0.55122E-02                               t=     1929.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31776 E=    -117.510841066533     steps=  153 RMS= 0.73505E-02 Markov E=    -120.244459569086     t=     1929.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31777 E=    -120.288426776358     steps=  138 RMS= 0.61454E-02 Markov E=    -120.244459569086     t=     1929.2
guidesymopt> initial guidesym value for identity orientation=    -19.85882477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34871170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11147830     iterations=     8 aa     0.125778        0.119390       -0.633659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11147830     iterations=    12 aa     0.213224       -0.129360E-01    -2.26843    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56783090     iterations=     8 aa      1.55892        -1.46790        0.382144E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94892114     iterations=     9 aa    -0.451484       -0.315147        -2.67411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02631958     iterations=     7 aa    -0.152305       -0.428365         1.08071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15827560     iterations=    12 aa     -1.34645         1.69315         2.06689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02956796     iterations=    11 aa    -0.238251        -1.28778       -0.114485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50618283     iterations=    14 aa    -0.738892       -0.296361       -0.584864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39902348     iterations=    17 aa     0.880561E-02    -1.09161        -1.76202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02631958     iterations=    11 aa    -0.262634       -0.348931        0.483644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58245098     iterations=    19 aa    -0.951408       -0.149087        -1.30112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14914302     iterations=    14 aa    -0.532823         1.39509         1.89369    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58245098     iterations=    21 aa    -0.722973E-01     2.37514        0.768865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10012618     iterations=    18 aa     0.116424         1.97206         2.06999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14914302     iterations=    25 aa     0.787087        -2.07190         1.41201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50618283     iterations=     8 aa    -0.326287       -0.743625        0.884766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11147830     iterations=    14 aa     0.216103       -0.215962E-01    -2.34612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06937012     iterations=     7 aa     -1.19213         1.27485        0.962893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10012618     iterations=     8 aa    -0.230703        -2.06574         1.88899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79488267     iterations=     8 aa     -1.47549        -1.29180        -2.09061    
guidesymopt> BEST orientation guidesym value     -20.58245098     for aa    -0.7229731972E-01     2.375142958        0.7688645706     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2884268     RMS=    0.6145432974E-02
guidesymcheck> mean and sd:         0.4479570715        0.3303436581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5361581634        1.5361581634       -3.3371611972
guidesymcheck> mean and sd:         0.4509546021        0.3473499086 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31778 E=    -119.601109318632     steps=   85 RMS= 0.72606E-02 Markov E=    -120.288426776358     t=     1929.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31779 E=    -120.023402098947     steps=   49 RMS= 0.57837E-02 Markov E=    -120.288426776358     t=     1929.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31780 E=    -119.912350416111     steps=   95 RMS= 0.72825E-02 Markov E=    -120.288426776358     t=     1929.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31781 E=    -120.143921492744     steps=  128 RMS= 0.69555E-02 Markov E=    -120.288426776358     t=     1929.4
guidesymopt> initial guidesym value for identity orientation=    -19.80132110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91031465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51420969     iterations=    20 aa      2.47983       -0.635478        -1.09533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28906743     iterations=     9 aa     -2.01335       -0.876933       -0.610872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91143872     iterations=     7 aa     -2.54786       -0.774609         1.80569    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51420969     iterations=    15 aa      1.01310       -0.852464         2.81207    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62409256     iterations=    20 aa     -1.07263       -0.694930         2.36051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51420969     iterations=    18 aa      2.40781        -1.18297        -1.23126    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62409256     iterations=     6 aa      1.22935        -1.81230       -0.269737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50901574     iterations=    13 aa     0.707685E-01    -1.02782        -1.59564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50901574     iterations=    17 aa     0.908931       -0.224950        0.731637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23569603     iterations=    15 aa      1.34473         1.72567        0.421316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28906743     iterations=    14 aa      1.24353       -0.674165        -2.53656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05677521     iterations=     8 aa     0.228814        0.813847E-01    -2.27736    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62409256     iterations=    18 aa     -1.12464        -2.31494        -1.29277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06664684     iterations=     9 aa     -1.12715        -1.06605       -0.263855E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13096072     iterations=    10 aa     0.746799        -1.34493        0.682078    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62409256     iterations=    24 aa    -0.666410E-01     1.05749        -1.41018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28906743     iterations=     8 aa    -0.514079        -2.10549        0.458556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07549296     iterations=     9 aa      2.98026        0.494274        -1.41917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02961650     iterations=     8 aa     -1.46520         2.73902        0.429355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02961650     iterations=     9 aa     0.457315        -3.18125       -0.414345    
guidesymopt> BEST orientation guidesym value     -20.62409256     for aa     -1.124635352        -2.314941791        -1.292774245     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1439215     RMS=    0.6955516448E-02
guidesymcheck> mean and sd:         0.4618389563        0.3189855197 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4418896112        0.2931953679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4038864445        1.9145463828       -3.6748892649
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31782 E=    -119.476657396368     steps=   86 RMS= 0.52256E-02 Markov E=    -120.143921492744     t=     1929.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31783 E=    -119.599916982036     steps=   73 RMS= 0.74696E-02 Markov E=    -120.143921492744     t=     1929.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31784 E=    -119.408483313784     steps=   79 RMS= 0.55172E-02 Markov E=    -120.143921492744     t=     1929.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31785 E=    -119.094080499241     steps=   81 RMS= 0.67072E-02 Markov E=    -120.143921492744     t=     1929.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31786 E=    -120.228459403960     steps=   68 RMS= 0.70724E-02 Markov E=    -120.143921492744     t=     1929.7
guidesymopt> initial guidesym value for identity orientation=    -19.88520160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49213954    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49213954     iterations=    14 aa     0.796611        -2.08050       -0.489441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23725081     iterations=    10 aa     0.972239        0.406376       -0.957236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10362595     iterations=    13 aa     -1.72717        0.953078        -1.88977    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54775640     iterations=    23 aa    -0.299029        -1.14262        -2.22496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99423761     iterations=    14 aa     -1.00152        -1.23946         1.13054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99376792     iterations=    14 aa     -1.11380        -1.63226        0.409402    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54775640     iterations=    17 aa      1.00162        0.147292         1.38548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45565508     iterations=    11 aa     0.471950         2.32844       -0.960775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17580332     iterations=    10 aa    -0.765050         2.04834        -1.01641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99423761     iterations=    11 aa     -1.42388        0.647682       -0.976369    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54775640     iterations=    13 aa     -1.71135        -2.16814         1.37499    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54775640     iterations=    10 aa     0.471450       -0.830847       -0.831987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14072877     iterations=    12 aa    -0.244614        -2.96636       -0.500524E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49213954     iterations=    15 aa      1.04499        -1.94289       -0.348576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78234929     iterations=     6 aa      1.43624       -0.653392         1.00060    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54775640     iterations=    17 aa     -2.03194        -1.62763         1.24428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12686284     iterations=    13 aa    -0.380863         1.59424        0.222835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12686284     iterations=    11 aa     -1.94200        0.503750         1.77283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26850740     iterations=    11 aa    -0.884823        0.733456        0.395146E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54775640     iterations=     8 aa     -2.31940       -0.402960        0.823541    
guidesymopt> BEST orientation guidesym value     -20.54775640     for aa     -1.711349432        -2.168141206         1.374987243     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2284594     RMS=    0.7072411081E-02
guidesymcheck> mean and sd:         0.4756278981        0.3475728210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.9772928157        1.9772928157       -3.8297448742
guidesymcheck> mean and sd:         0.4763144775        0.3467107976 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.0162669047        3.9935597204       -3.8297448742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31787 E=    -120.218528644075     steps=  175 RMS= 0.71609E-02 Markov E=    -120.228459403960     t=     1929.8
guidesymopt> initial guidesym value for identity orientation=    -20.33864231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71358780    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57973816     iterations=     9 aa     0.597054        0.792453        0.430360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48745910     iterations=     8 aa      1.48094        -1.03280         1.34134    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10022400     iterations=    14 aa     -2.37939       -0.431323        0.924581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69896241     iterations=    19 aa    -0.535967        0.886913         2.19300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78176225     iterations=    11 aa      2.12551        -1.34793        -1.34075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37786116     iterations=    14 aa     -1.28703       -0.542501        -1.37475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49996567     iterations=    17 aa      1.18391        0.571007        0.662450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48745910     iterations=     8 aa     -2.12387       -0.505850E-01     2.22861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35792194     iterations=    11 aa      1.97708         1.87197       -0.261457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71358780     iterations=    18 aa      1.68575        -1.36490        0.467372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69896241     iterations=    15 aa     0.835813        0.266197        -1.17973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61536166     iterations=     7 aa     0.511949       -0.141200        -2.07329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28852331     iterations=    11 aa    -0.202453       -0.940311        0.240930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61536166     iterations=    10 aa      1.98609        -2.29514        0.675058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37786116     iterations=    15 aa     0.997103         1.59796       -0.266185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21685950     iterations=    15 aa     -2.12958        -1.25333        -2.29710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61536166     iterations=     9 aa    -0.174911        0.513500         2.18036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57085130     iterations=    12 aa     0.319652E-02   -0.308183        -2.40543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57085130     iterations=    10 aa     -1.49162        -2.69864        0.365219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32623125     iterations=     7 aa     -2.00025        0.231984        0.156144    
guidesymopt> BEST orientation guidesym value     -21.10022400     for aa     -2.379390596       -0.4313225104        0.9245805001     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2185286     RMS=    0.7160878861E-02
guidesymcheck> mean and sd:         0.4110809002        0.3097958301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4103554313        0.2986718448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31788 E=    -120.075161104679     steps=  157 RMS= 0.66672E-02 Markov E=    -120.218528644075     t=     1929.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31789 E=    -120.699724735221     steps=  129 RMS= 0.59775E-02 Markov E=    -120.218528644075     t=     1930.0
guidesymopt> initial guidesym value for identity orientation=    -20.13362116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31546047    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75196292     iterations=    12 aa    -0.704082       -0.598951        0.398471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07113510     iterations=     7 aa    -0.530172        -1.54027        -1.41540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55899869     iterations=    17 aa    -0.444454         1.02814       -0.644343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21054988     iterations=    12 aa      2.10298        0.248331        -1.63070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23613832     iterations=    18 aa     -1.39047        0.394564       -0.746380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58149441     iterations=    13 aa    -0.605849        -2.14507        0.386412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55899869     iterations=    11 aa      2.17566         1.13488         1.43995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74230429     iterations=    17 aa      1.94044        0.871549       -0.243345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18684734     iterations=    10 aa     0.601346E-01    0.129782       -0.214747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24308281     iterations=    10 aa     0.101717       -0.153251        -1.33380    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31704934     iterations=    11 aa      1.17690       -0.451974        -1.68970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55899869     iterations=    13 aa      2.19536       -0.595013E-02    0.963898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55899869     iterations=    15 aa     0.990817        -1.80577       -0.331078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44974419     iterations=     9 aa     0.612973        -2.78187        0.586928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40324739     iterations=     6 aa     0.339979        -1.56253        0.241418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55899869     iterations=    13 aa      1.95231       -0.741436        0.544408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24929632     iterations=     8 aa     -2.73424         1.21330         1.01470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55899869     iterations=    17 aa      1.78589         2.12644         1.68967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31546047     iterations=     6 aa     -1.89729       -0.336248       -0.642956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58149441     iterations=    19 aa     -1.17919        -1.86020        0.655274E-01
guidesymopt> BEST orientation guidesym value     -20.75196292     for aa    -0.7040823746       -0.5989512006        0.3984705245     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6997247     RMS=    0.5977516939E-02
guidesymcheck> mean and sd:         0.4889425609        0.3552644049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8608353711        1.8608353711       -3.6459501196
guidesymcheck> mean and sd:         0.4612565081        0.2941036525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4191166689        1.8176377513       -2.6258180480
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31790 E=    -120.173666007397     steps=   79 RMS= 0.64552E-02 Markov E=    -120.699724735221     t=     1930.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31791 E=    -120.169982770446     steps=   78 RMS= 0.54754E-02 Markov E=    -120.699724735221     t=     1930.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31792 E=    -120.094586709614     steps=   59 RMS= 0.64424E-02 Markov E=    -120.699724735221     t=     1930.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31793 E=    -119.732411279285     steps=  160 RMS= 0.72490E-02 Markov E=    -120.699724735221     t=     1930.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31794 E=    -119.875760340706     steps=   79 RMS= 0.73388E-02 Markov E=    -120.699724735221     t=     1930.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31795 E=    -120.128997705705     steps=   86 RMS= 0.72584E-02 Markov E=    -120.699724735221     t=     1930.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31796 E=    -119.440056214341     steps=  138 RMS= 0.66249E-02 Markov E=    -120.699724735221     t=     1930.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31797 E=    -119.160114323962     steps=  138 RMS= 0.77094E-02 Markov E=    -120.699724735221     t=     1930.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31798 E=    -120.108742158228     steps=   61 RMS= 0.65734E-02 Markov E=    -120.699724735221     t=     1930.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31799 E=    -120.297826737615     steps=  118 RMS= 0.64095E-02 Markov E=    -120.699724735221     t=     1930.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31800 E=    -120.534897760794     steps=   62 RMS= 0.52547E-02 Markov E=    -120.699724735221     t=     1930.6
guidesymopt> initial guidesym value for identity orientation=    -19.99851913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50861847    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50861847     iterations=    24 aa      2.02733       -0.461833        0.740391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26954569     iterations=    10 aa     0.126823        0.447963         1.10452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37131259     iterations=    11 aa     -1.59691        -1.04204       -0.515003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37131259     iterations=    10 aa     0.376402E-01     1.33389         1.00738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17857492     iterations=    15 aa    -0.480537         2.63465       -0.154181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71604407     iterations=     9 aa     -1.55366         2.19919         1.53344    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71604407     iterations=    11 aa     0.364177         2.20682        0.867984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26954569     iterations=    13 aa     0.273180        0.350028        0.344285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19211995     iterations=     8 aa     -1.36458        -1.09083         1.26264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15639995     iterations=    12 aa    -0.512653        -1.75063        -1.97978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18376337     iterations=     9 aa    -0.475557        0.257017         2.73414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32658352     iterations=    16 aa     0.929775        0.389641         2.85713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50861847     iterations=    17 aa     0.235272         1.28924        -1.64632    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71604407     iterations=    16 aa     0.987707         1.90846        0.515991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50861847     iterations=    13 aa     -1.80840        -1.87349        -1.67296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54815517     iterations=     9 aa     -2.46042        0.157654        -1.04364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66582688     iterations=    10 aa     0.986892        0.697106         2.42018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99436551     iterations=    13 aa      1.44276        0.392426        -2.19997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50861847     iterations=    13 aa      1.55974        -1.25613        0.170533    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71604407     iterations=    10 aa     -2.46171         1.73927         1.64278    
guidesymopt> BEST orientation guidesym value     -20.71604407     for aa     0.9877071378         1.908463281        0.5159905989     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5348978     RMS=    0.5254706114E-02
guidesymcheck> mean and sd:         0.4236582772        0.2536974105 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4554911661        0.3487688756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1050709129        2.7056457651       -3.5212892387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31801 E=    -120.088980645620     steps=  125 RMS= 0.72979E-02 Markov E=    -120.534897760794     t=     1930.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31802 E=    -119.936910630523     steps=   83 RMS= 0.64844E-02 Markov E=    -120.534897760794     t=     1930.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31803 E=    -119.604189530807     steps=  108 RMS= 0.66384E-02 Markov E=    -120.534897760794     t=     1930.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31804 E=    -119.258779649302     steps=  141 RMS= 0.77549E-02 Markov E=    -120.534897760794     t=     1930.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31805 E=    -120.171898362348     steps=  121 RMS= 0.65601E-02 Markov E=    -120.534897760794     t=     1931.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31806 E=    -119.537193185797     steps=   96 RMS= 0.67314E-02 Markov E=    -120.534897760794     t=     1931.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31807 E=    -120.275157156528     steps=  146 RMS= 0.50851E-02 Markov E=    -120.534897760794     t=     1931.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31808 E=    -120.623076513713     steps=   98 RMS= 0.69135E-02 Markov E=    -120.534897760794     t=     1931.2
guidesymopt> initial guidesym value for identity orientation=    -20.07965021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71155685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57231162     iterations=     8 aa     0.236934        0.942373        0.756555    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75350380     iterations=     9 aa     0.547900       -0.852394         2.85449    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81926976     iterations=    16 aa     0.967916        0.713959         2.46215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75350380     iterations=     9 aa      2.51567        0.187886       -0.472148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20415185     iterations=    14 aa    -0.827120        -1.82801         1.88707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72631682     iterations=    16 aa     0.315448         2.50313        0.997379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50922592     iterations=     7 aa     -1.36080        -1.30892       -0.230103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54067826     iterations=    21 aa     0.262251         1.26300        -1.71854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77035586     iterations=     9 aa     0.318155         2.23099        0.917324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54067826     iterations=    14 aa     -1.28605       -0.522685         2.07040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54760714     iterations=    10 aa      1.14354        0.772866        -2.39166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24320226     iterations=    11 aa    -0.992432        0.619709       -0.652906E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57231162     iterations=    15 aa     -1.25587        0.818688         2.91909    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81926976     iterations=    15 aa     -2.22115        0.589453        0.479397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44770773     iterations=     9 aa     -1.28926        -1.43345        0.201278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77035586     iterations=    11 aa      1.35324         1.63027        0.291688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03368007     iterations=    11 aa    -0.294222E-01    0.653301        -2.52878    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50922592     iterations=    12 aa     0.538833E-01     1.32743         1.02336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46207843     iterations=     9 aa     0.414136        0.186378       -0.611691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50922592     iterations=    14 aa     -1.11945         1.25193         2.25565    
guidesymopt> BEST orientation guidesym value     -20.81926976     for aa     -2.221154240        0.5894526343        0.4793969024     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6230765     RMS=    0.6913531685E-02
guidesymcheck> mean and sd:         0.4459761953        0.3073655042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4067903812        1.4067903812       -2.8509185645
guidesymcheck> mean and sd:         0.4456519358        0.3057332793 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31809 E=    -119.948036821306     steps=  116 RMS= 0.59357E-02 Markov E=    -120.623076513713     t=     1931.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31810 E=    -120.696103567179     steps=   69 RMS= 0.66684E-02 Markov E=    -120.623076513713     t=     1931.3
guidesymopt> initial guidesym value for identity orientation=    -20.14088226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53377171    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06775552     iterations=    11 aa    -0.984608         1.37244        0.992342E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34439698     iterations=     9 aa     -1.02600        -2.28429         1.59295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27191184     iterations=     8 aa      1.77356       -0.385743       -0.613457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17638462     iterations=    10 aa      1.05283        -1.00465       -0.352044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13167668     iterations=    24 aa     -2.32313       -0.624158        -1.59960    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53377171     iterations=    21 aa     0.605617         1.26226        -2.13628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23394286     iterations=    14 aa    -0.332078         1.21106        -1.34924    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53377171     iterations=    12 aa      1.36498         1.08976        -2.81915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29580929     iterations=    20 aa     0.417366        0.141964        -1.73105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33373088     iterations=     8 aa     0.869629         1.14396         1.49015    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78086578     iterations=    14 aa    -0.148781         2.36776         1.12065    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78086578     iterations=    26 aa      2.17965        0.209601       -0.606785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62393935     iterations=    11 aa      1.15377        -2.21357         1.15047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62393935     iterations=    16 aa     -1.39708        0.732064         3.04917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52715616     iterations=     7 aa     0.500969       -0.429549        -2.80636    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78086578     iterations=    17 aa    -0.957485       -0.365128       -0.462382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20955741     iterations=    16 aa     0.907031       -0.484359        -1.58726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16633778     iterations=     9 aa      1.52214       -0.999706        0.829365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43696043     iterations=    12 aa      2.36202        0.561187         2.34500    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78086578     iterations=    26 aa      1.65871         1.33275        0.697914E-01
guidesymopt> BEST orientation guidesym value     -20.78086578     for aa    -0.9574849796       -0.3651276816       -0.4623822387     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6961036     RMS=    0.6668357207E-02
guidesymcheck> mean and sd:         0.4522856737        0.3305248421 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9939761133        1.9939761133       -3.6329302770
guidesymcheck> mean and sd:         0.4126434127        0.2288445291 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31811 E=    -118.794828111438     steps=  130 RMS= 0.77041E-02 Markov E=    -120.696103567179     t=     1931.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31812 E=    -120.401672926951     steps=  104 RMS= 0.61647E-02 Markov E=    -120.696103567179     t=     1931.5
guidesymopt> initial guidesym value for identity orientation=    -20.18708927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41489425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32438857     iterations=    19 aa     0.237496         1.50901       -0.952615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38176961     iterations=    12 aa    -0.485560       -0.514478       -0.565971    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98405206     iterations=    10 aa     -1.10551         2.29324         1.28939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80904400     iterations=    12 aa    -0.666246       -0.168098       -0.763727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69811258     iterations=    12 aa      2.08015       -0.313981        0.940683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63182784     iterations=     8 aa     0.183197        -2.28940        -1.04974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64598260     iterations=     8 aa     0.416312        0.150105       -0.791187    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08164010     iterations=    10 aa     -1.04391         2.01245       -0.415456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59558260     iterations=     6 aa      2.32112       -0.396788         1.12911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34893438     iterations=    10 aa     -1.99223        -1.00677        0.633725E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98405206     iterations=    18 aa     -1.27153         2.25432         1.33520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32438857     iterations=    18 aa     -1.89650       -0.885123         2.35204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64598260     iterations=    17 aa      1.35649        -2.63257        0.624207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98405206     iterations=    22 aa     0.619956         2.13990        0.598222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55252009     iterations=    11 aa    -0.831292        -1.22379         1.24089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54985630     iterations=    10 aa     -1.27974        -2.44653       -0.697338E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49403942     iterations=     9 aa     0.355878       -0.886417        -1.83133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49403942     iterations=    16 aa     0.607919         2.81970        -1.24810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98405206     iterations=    14 aa     0.839960         2.03775        0.478237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98405206     iterations=    13 aa     0.569013        -1.13921         2.28967    
guidesymopt> BEST orientation guidesym value     -21.08164010     for aa     -1.043906217         2.012446746       -0.4154562959     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4016729     RMS=    0.6164656912E-02
guidesymcheck> mean and sd:         0.4148024720        0.3165784983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4328984818        1.4328984818       -3.1119703585
guidesymcheck> mean and sd:         0.4071470042        0.2964807413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3482828916        2.0405376210       -3.2823608014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31813 E=    -119.773364014957     steps=   82 RMS= 0.67823E-02 Markov E=    -120.401672926951     t=     1931.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31814 E=    -120.049710238503     steps=  142 RMS= 0.56764E-02 Markov E=    -120.401672926951     t=     1931.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31815 E=    -120.333667598949     steps=   75 RMS= 0.75992E-02 Markov E=    -120.401672926951     t=     1931.7
guidesymopt> initial guidesym value for identity orientation=    -20.21682606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96945413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96945413     iterations=    24 aa     -2.21959       -0.316833       -0.883434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89078702     iterations=     8 aa     0.712398        -1.87094       -0.394775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20718474     iterations=    13 aa    -0.583752        -1.04909        -2.46678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39384091     iterations=    13 aa     0.431415        -1.71644        -1.59917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96945413     iterations=    16 aa     -1.90207       -0.995249       -0.502319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31889288     iterations=     9 aa     0.769076        -1.39484       -0.278030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26400633     iterations=    15 aa     -1.58921        -1.53187         1.64479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89078702     iterations=    15 aa    -0.369613        -2.11802        -1.05205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46481569     iterations=     9 aa     -1.86039         2.36287       -0.195647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89078702     iterations=    11 aa    -0.634150        -2.11083        -1.18524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15977450     iterations=     9 aa    -0.114816        -1.03953         1.30472    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20718474     iterations=    12 aa     0.322027       -0.862245       -0.903371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58186080     iterations=    16 aa     -1.29264         1.60724        -1.29773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15977450     iterations=    19 aa    -0.732947         2.36382         1.16884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31889288     iterations=    10 aa     0.188409         1.68674        -1.22803    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20718474     iterations=    10 aa     0.997707        0.545063         2.25515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57949532     iterations=    18 aa     0.887234        -2.56193        0.827411    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20718474     iterations=     9 aa      1.24133         2.35790        -1.22797    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21626568     iterations=    11 aa      1.94459        -1.60789        -1.27917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89078702     iterations=    13 aa      1.27953        -1.51193        0.431224E-01
guidesymopt> BEST orientation guidesym value     -21.21626568     for aa      1.944585630        -1.607890222        -1.279174283     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3336676     RMS=    0.7599224862E-02
guidesymcheck> mean and sd:         0.4435889636        0.4070704853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.3579769182        2.3579769182       -3.5677912544
guidesymcheck> mean and sd:         0.4478846321        0.3736461894 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31816 E=    -119.326949394330     steps=  108 RMS= 0.72916E-02 Markov E=    -120.333667598949     t=     1931.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31817 E=    -119.368184551733     steps=  112 RMS= 0.67684E-02 Markov E=    -120.333667598949     t=     1931.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31818 E=    -119.415156341795     steps=  142 RMS= 0.60334E-02 Markov E=    -120.333667598949     t=     1932.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31819 E=    -120.330802279381     steps=   79 RMS= 0.67445E-02 Markov E=    -120.333667598949     t=     1932.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31820 E=    -119.136381722907     steps=  113 RMS= 0.72255E-02 Markov E=    -120.330802279381     t=     1932.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31821 E=    -120.354327460865     steps=   79 RMS= 0.73086E-02 Markov E=    -120.330802279381     t=     1932.1
guidesymopt> initial guidesym value for identity orientation=    -20.15243318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10254838    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10254838     iterations=     7 aa    -0.837546       -0.524662       -0.361253    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28416318     iterations=    11 aa    -0.702905        -2.35357        0.923761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70045376     iterations=     8 aa     0.735517        0.772328       -0.192589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52261578     iterations=     9 aa    -0.856816        -1.94736         1.44191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74165036     iterations=    12 aa      2.02442       -0.416591        0.888771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32591829     iterations=    10 aa      1.35509        0.747256         1.60455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70045376     iterations=     8 aa     -1.84820        -1.02907       -0.494789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75276307     iterations=     9 aa     0.690757        -1.41165        0.598402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74165036     iterations=    16 aa    -0.368951E-01    -2.06797       -0.894062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39313486     iterations=     5 aa    -0.292072       -0.744492        -2.42254    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10254838     iterations=     9 aa    -0.903074       -0.424530       -0.581475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70045376     iterations=    10 aa      1.18987        0.775914E-01    -1.52246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40311405     iterations=     9 aa     0.498815         1.83253         1.83567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05289934     iterations=    13 aa     0.996084        0.459882E-01     1.40685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32591829     iterations=    16 aa      1.28057       -0.426909        0.247573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61062105     iterations=    14 aa     -1.34300        0.462484       -0.913569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30504993     iterations=    10 aa     0.428740        -2.93681       -0.413388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32591829     iterations=    11 aa    -0.690359E-01    -1.63382        -1.86856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05289934     iterations=     8 aa    -0.907541E-01     2.38305       -0.850569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67615864     iterations=    10 aa    -0.328010         1.07917        -1.29800    
guidesymopt> BEST orientation guidesym value     -21.10254838     for aa     0.2997743305         2.246456070        0.7639069543     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3543275     RMS=    0.7308588980E-02
guidesymcheck> mean and sd:         0.4438169424        0.3833396317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2689592475        2.2689592475       -3.5006063531
guidesymcheck> mean and sd:         0.4476200264        0.3528139749 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31822 E=    -120.351982308242     steps=   76 RMS= 0.77615E-02 Markov E=    -120.354327460865     t=     1932.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31823 E=    -119.817213261411     steps=  102 RMS= 0.65545E-02 Markov E=    -120.351982308242     t=     1932.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31824 E=    -119.084945077085     steps=   91 RMS= 0.66391E-02 Markov E=    -120.351982308242     t=     1932.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31825 E=    -119.457703131241     steps=  103 RMS= 0.71961E-02 Markov E=    -120.351982308242     t=     1932.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31826 E=    -119.342783766505     steps=  121 RMS= 0.75937E-02 Markov E=    -120.351982308242     t=     1932.5
guidesymopt> initial guidesym value for identity orientation=    -20.42062852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50913309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44701486     iterations=    10 aa    -0.300896         2.34774        0.998245    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44701486     iterations=    12 aa      2.31213       -0.302327E-01   -0.868328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91141751     iterations=    13 aa      1.57829        0.995851        -2.73206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91141751     iterations=    14 aa    -0.138048         1.24263       -0.966715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30312720     iterations=    12 aa     -1.10661       -0.661113         1.10943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24467074     iterations=     8 aa    -0.282098E-01    0.699453         2.94321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65074077     iterations=    10 aa     -1.73611        0.165451        -1.90191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30312720     iterations=    10 aa     -1.13298        0.473657       -0.515893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91141751     iterations=    12 aa      1.44694         2.68931         1.90064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77847639     iterations=     8 aa      1.56487        -1.11534        0.701992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62707675     iterations=    14 aa     -1.63441        -1.05255        0.689976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.26980525     iterations=     7 aa      1.03794        0.465073         2.17411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85498750     iterations=    13 aa     0.230206        -2.06555       -0.271293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55546264     iterations=     7 aa     -1.83275       -0.890061         1.15709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26980525     iterations=    14 aa     0.331563         2.41858       -0.957323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91141751     iterations=    12 aa      1.98164       -0.516764        0.844264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88557670     iterations=    11 aa      1.85222       -0.458996         1.96024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33934723     iterations=    11 aa     0.177662         1.66258        -2.34607    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44701486     iterations=    13 aa     -2.35525         1.72484         1.52435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88557670     iterations=     9 aa     -1.23716         1.25583         1.11359    
guidesymopt> BEST orientation guidesym value     -21.44701486     for aa      2.312129499       -0.3023272676E-01   -0.8683278547     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3427838     RMS=    0.7593650518E-02
guidesymcheck> mean and sd:         0.4374685065        0.4010404038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2249115926        2.2249115926       -3.4078947562
guidesymcheck> mean and sd:         0.4476688218        0.3948484801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6654245515        3.8903361441       -3.4078947562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31827 E=    -119.144699637025     steps=  147 RMS= 0.67342E-02 Markov E=    -119.342783766505     t=     1932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31828 E=    -119.574980566046     steps=   57 RMS= 0.79187E-02 Markov E=    -119.342783766505     t=     1932.6
guidesymopt> initial guidesym value for identity orientation=    -20.29332233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96075650    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00168017     iterations=    13 aa     0.997806        0.378976         2.06971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35436140     iterations=     8 aa     -2.30864       -0.172990        0.275971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26648654     iterations=    14 aa     0.551596E-01     1.99433       -0.844293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66055750     iterations=    16 aa      2.13672        0.593993E-01     2.20906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96075650     iterations=     7 aa      1.91723        -1.95783         1.34033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93662816     iterations=    14 aa      1.02469         1.21021        -2.35803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33821955     iterations=     9 aa     -1.27551        0.208830E-02    0.439830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67772074     iterations=    17 aa    -0.839407         2.01984        -1.62382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93662816     iterations=    32 aa     0.605614         1.28872        -1.94409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66759394     iterations=     9 aa    -0.900770        0.705313         1.00108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56201160     iterations=    18 aa     -1.83903         1.74885        -1.18348    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13287041     iterations=    22 aa    -0.485011       -0.861914        0.500909    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96075650     iterations=    11 aa    -0.689237        0.991638         2.36619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93662816     iterations=    15 aa     0.630737        -1.90212       -0.476848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35947640     iterations=    12 aa     0.573759        -1.34065       -0.445822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67772074     iterations=    15 aa      1.21311        0.640112        0.730615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93662816     iterations=     9 aa     -1.38161       -0.345885         1.94510    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13287041     iterations=     7 aa     0.236820        -1.11997         1.80377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00168017     iterations=     7 aa     0.986228        0.183433         1.74630    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13287041     iterations=    21 aa      1.07001         1.90027        0.312115    
guidesymopt> BEST orientation guidesym value     -21.13287041     for aa      1.070007652         1.900268096        0.3121149716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5749806     RMS=    0.7918730339E-02
guidesymcheck> mean and sd:         0.4658975746        0.4254981563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.1837375718        2.1837375718       -3.4539440021
guidesymcheck> mean and sd:         0.4786062328        0.4341849235 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31829 E=    -119.675979131087     steps=   91 RMS= 0.72359E-02 Markov E=    -119.574980566046     t=     1932.7
guidesymopt> initial guidesym value for identity orientation=    -20.16640346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11252859    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11252859     iterations=    13 aa    -0.382432       -0.946363        0.714572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07713847     iterations=    10 aa     -1.28344         1.84703       -0.239765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37979577     iterations=     9 aa    -0.552391E-01   -0.272306         2.56902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41772158     iterations=     6 aa      1.08046         1.71779         1.19934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03056810     iterations=    10 aa    -0.218757         1.20131       -0.930770    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11252859     iterations=    15 aa      2.24307        0.235857       -0.782339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23606999     iterations=     8 aa      1.78053         2.11880        0.853433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70189110     iterations=    10 aa    -0.554548E-01     1.38454         1.70226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87802202     iterations=    25 aa     0.848980        -2.15845         1.16553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47488859     iterations=    12 aa     -1.35543       -0.800748        -1.91687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87802202     iterations=     9 aa      1.29012       -0.916670        -2.67213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41539246     iterations=    11 aa     0.495104       -0.129185E-01    -1.66596    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11252859     iterations=    16 aa    -0.552134         2.32078         1.09822    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11252859     iterations=    15 aa     -1.14949        0.285314        -1.87615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62741854     iterations=    10 aa    -0.941485         1.33331        0.764957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31336948     iterations=     9 aa     0.923965        -1.46427         1.53533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46157304     iterations=     8 aa     -2.87065       -0.850098        0.556304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62741854     iterations=    10 aa    -0.658655         1.45683        0.471568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45757464     iterations=     8 aa     0.770563       -0.537859        -2.56450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60597098     iterations=    14 aa     -1.22496        -1.61195         2.40103    
guidesymopt> BEST orientation guidesym value     -21.11252859     for aa      2.243067219        0.2358574998       -0.7823390980     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6759791     RMS=    0.7235890326E-02
guidesymcheck> mean and sd:         0.4600297909        0.3950814142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0463553323        2.0463553323       -3.3662873894
guidesymcheck> mean and sd:         0.4664473056        0.4094599213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7342773408        2.8082686283       -3.2570700370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31830 E=    -119.413431892753     steps=   63 RMS= 0.74766E-02 Markov E=    -119.675979131087     t=     1932.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31831 E=    -119.813865445938     steps=   66 RMS= 0.56921E-02 Markov E=    -119.675979131087     t=     1932.8
guidesymopt> initial guidesym value for identity orientation=    -20.21239405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15691852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68328839     iterations=     9 aa     0.743073         1.47837        -2.56977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89204893     iterations=    10 aa      1.62562         1.52934        0.264797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54818781     iterations=    20 aa     0.416412        0.260193        -2.58541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89204893     iterations=     6 aa    -0.934570       -0.129250       -0.697768    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15691852     iterations=     8 aa    -0.542046E-02     2.29315        0.854601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03570100     iterations=    14 aa     -1.85106        -1.03381       -0.501319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99723192     iterations=    14 aa    -0.810313        0.862709        0.874816E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15691852     iterations=    18 aa      1.33182         1.69901        0.116170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89204893     iterations=     7 aa    -0.343439E-01    -1.09296         1.88075    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15691852     iterations=     7 aa    -0.662836E-01     2.30202        0.881454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70266737     iterations=     7 aa    -0.680733         2.13025        -1.71406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99723192     iterations=    21 aa     0.371423         1.31946        -1.69310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82276580     iterations=     8 aa     -2.23834       -0.238760         2.11713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89204893     iterations=    22 aa    -0.680451         2.54058         1.26605    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15691852     iterations=    11 aa    -0.623142E-02     2.29328        0.854962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27921101     iterations=     9 aa      2.04148        -1.41432       -0.358074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99723192     iterations=    17 aa     -1.37358       -0.220926         1.77086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88011431     iterations=     9 aa    -0.353286        -1.08245        -2.07362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99723192     iterations=    17 aa     0.111425        -2.05504       -0.837051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89204893     iterations=    20 aa     0.268941        -1.17814         2.32990    
guidesymopt> BEST orientation guidesym value     -21.15691852     for aa    -0.5420458998E-02     2.293152091        0.8546007933     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8138654     RMS=    0.5692140425E-02
guidesymcheck> mean and sd:         0.4442142533        0.3328112867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5266534997        1.5266534997       -3.5210553366
guidesymcheck> mean and sd:         0.4455359403        0.3341804538 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31832 E=    -119.632606031636     steps=  155 RMS= 0.75036E-02 Markov E=    -119.813865445938     t=     1932.9
guidesymopt> initial guidesym value for identity orientation=    -20.11317062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86583360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28558327     iterations=     8 aa     -1.93845         1.83832       -0.255311    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87626272     iterations=     9 aa      2.30391        -1.16076        -1.14874    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87626272     iterations=     8 aa     0.182167        -1.03929         1.87332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58710272     iterations=    13 aa      1.25750        0.987222E-02    -1.43191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31473065     iterations=     8 aa    -0.279447         1.04671        0.513900E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65427049     iterations=    11 aa     -1.24319        0.274323         1.15313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65427049     iterations=    10 aa     0.944937        -1.71525       -0.249316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86583360     iterations=    20 aa    -0.544190        -2.48561       -0.848519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58710272     iterations=    17 aa    -0.605807         1.28299         2.06540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69049017     iterations=    16 aa     0.918209       -0.140027        0.915998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19265956     iterations=    10 aa     -1.43602        -1.13897       -0.747763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86583360     iterations=    26 aa     -2.28624        -1.83602        -1.21481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30698133     iterations=     9 aa    -0.989860        0.288947        -1.06656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22693864     iterations=    11 aa     -1.21848         1.68639         1.07489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69049017     iterations=    11 aa     0.734807       -0.509223        0.700993E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40889392     iterations=     8 aa      1.19100       -0.133970        0.739686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35771374     iterations=     8 aa     0.492310        -2.12548        -2.14464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26596046     iterations=    13 aa     -1.69063        -2.44177       -0.856616E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41344910     iterations=    12 aa     -1.00286         1.83823        0.517462    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87626272     iterations=    15 aa      2.32595        0.233257       -0.658223    
guidesymopt> BEST orientation guidesym value     -20.87626272     for aa     0.1821669535        -1.039294716         1.873324601     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6326060     RMS=    0.7503622880E-02
guidesymcheck> mean and sd:         0.4572322174        0.3357373612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5304144898        1.5304144898       -3.1310217926
guidesymcheck> mean and sd:         0.4634656509        0.3520395351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8266535184        2.7399054072       -3.7585079961
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31833 E=    -118.485573878662     steps=   76 RMS= 0.58749E-02 Markov E=    -119.632606031636     t=     1933.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31834 E=    -119.648762458095     steps=   74 RMS= 0.75457E-02 Markov E=    -119.632606031636     t=     1933.1
guidesymopt> initial guidesym value for identity orientation=    -20.13058983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28782563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06699981     iterations=    14 aa     -1.58259         2.22202         1.30741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22305820     iterations=    11 aa    -0.692607E-01    0.594454        -1.56746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51986612     iterations=     8 aa    -0.902530        0.712170         2.52025    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06699981     iterations=    15 aa     -3.42912        0.470200         1.29991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33590793     iterations=    15 aa     -1.73621         1.00990       -0.552143E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67023458     iterations=    14 aa     -2.10189        -1.94532        -1.23643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08757715     iterations=     7 aa     -1.56494       -0.986902        0.157279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17357149     iterations=    10 aa     0.395906        -1.34990       -0.882358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67023458     iterations=    23 aa    -0.515369        -2.46106       -0.867428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30237346     iterations=    17 aa     0.208259         2.14372         1.79522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79054151     iterations=     9 aa     -2.08021        -1.69019         1.19971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55530373     iterations=     6 aa     0.377504        0.987101        0.658017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79054151     iterations=    15 aa     -2.35536       -0.806885        0.949140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23589081     iterations=     7 aa    -0.648785E-01    -2.31276         1.82815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55530373     iterations=     7 aa     -2.31659        0.380578        -1.12941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26718705     iterations=    13 aa     0.539893        0.175513         1.17556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22591754     iterations=    10 aa    -0.697232        0.194136         2.48746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30237346     iterations=    16 aa     -1.33164       -0.528956        0.353956    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06699981     iterations=    17 aa    -0.777537       -0.467507       -0.394099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79054151     iterations=    25 aa    -0.233736        -1.04836        -2.12249    
guidesymopt> BEST orientation guidesym value     -21.06699981     for aa    -0.7775369535       -0.4675070696       -0.3940992462     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6487625     RMS=    0.7545711965E-02
guidesymcheck> mean and sd:         0.4139331983        0.3048729394 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4323967382        0.3532533978 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5564895614        2.2308823294       -3.0996981267
      14        1.6858234861        2.3158594077       -3.8274005269
guidesymcheck> suggest replacing atom       14 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31835 E=     -119.6714612473 steps=  105 RMS= 0.68953E-02                               t=     1933.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31836 E=     -119.3429103755 steps=   96 RMS= 0.68029E-02                               t=     1933.2
guidesymcheck> new minimum improves the energy from     -119.6487625     to     -119.6714612    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31837 E=    -118.656643958481     steps=  128 RMS= 0.52754E-02 Markov E=    -119.671461247348     t=     1933.3
guidesymopt> initial guidesym value for identity orientation=    -20.01026714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79724817    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13495306     iterations=     8 aa      1.99936       -0.250583        0.376740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70910423     iterations=     9 aa    -0.659648       -0.601426       -0.109829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26001592     iterations=    11 aa     -1.70801         1.86835        -2.16165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48100153     iterations=    17 aa    -0.234294E-01     3.42775         1.01077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27764705     iterations=     9 aa     0.691589E-01   -0.247535       -0.283691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27764705     iterations=    10 aa     0.358018        0.111623         2.89356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97571541     iterations=    10 aa    -0.166238        -1.49045        0.726090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18436196     iterations=    11 aa     0.550461         2.63576       -0.396732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16778759     iterations=    10 aa      1.70413        0.885747         2.12807    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79724817     iterations=    11 aa     0.385878        -2.35970       -0.271178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26001592     iterations=    23 aa     -1.95557        0.306812        -1.47271    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79724817     iterations=    14 aa      2.42173         1.88982         1.21173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40557597     iterations=    17 aa     0.174397         1.67147       -0.195558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71022820     iterations=    12 aa    -0.570501E-02    -2.36264        0.801879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15884839     iterations=     9 aa     -1.75345        0.276707        0.430664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42812091     iterations=     9 aa    -0.106848        0.631504         1.50753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70910423     iterations=    12 aa     -1.02703        0.203709        -1.83509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40166676     iterations=    10 aa     -1.71495        0.981643        0.275808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89701244     iterations=    11 aa    -0.162806        -2.97750       -0.998706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18348522     iterations=    11 aa     -1.31102        0.628799        0.823044    
guidesymopt> BEST orientation guidesym value     -20.79724817     for aa     0.3858783967        -2.359701580       -0.2711783813     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6714612     RMS=    0.5275401667E-02
guidesymcheck> mean and sd:         0.4431921051        0.3503530628 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4562668081        0.3910315102 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.7892574305        2.1723563045       -3.7572211641
      34        1.8776509689        3.0690704955       -3.6506029533
guidesymcheck> suggest replacing atom       34 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31838 E=     -118.8975721868 steps=   74 RMS= 0.77365E-02                               t=     1933.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31839 E=     -119.3297182350 steps=   98 RMS= 0.72160E-02                               t=     1933.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31840 E=    -119.296852992736     steps=  143 RMS= 0.69113E-02 Markov E=    -119.671461247348     t=     1933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31841 E=    -118.751940505406     steps=  105 RMS= 0.64120E-02 Markov E=    -119.671461247348     t=     1933.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31842 E=    -119.358386483224     steps=  102 RMS= 0.79799E-02 Markov E=    -119.671461247348     t=     1933.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31843 E=    -119.364004654750     steps=   94 RMS= 0.76201E-02 Markov E=    -119.671461247348     t=     1933.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31844 E=    -119.784969821880     steps=   85 RMS= 0.62544E-02 Markov E=    -119.671461247348     t=     1933.7
guidesymopt> initial guidesym value for identity orientation=    -19.89134596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92546124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71888098     iterations=    12 aa    -0.537318         1.09969         2.24378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56895922     iterations=     7 aa      2.42481        0.410870         2.11143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04775991     iterations=     8 aa     -1.41449        -2.47616        0.915807    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92546124     iterations=    14 aa     -2.68183        -1.29913        -1.13136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74411676     iterations=    13 aa     0.196359E-01     2.38302        0.891586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71888098     iterations=     8 aa     -2.06839         1.78851        -1.40697    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92546124     iterations=    11 aa     0.506481        0.738441        -2.11524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79446874     iterations=    10 aa      2.35487        0.358724         1.03410    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92546124     iterations=    10 aa     -1.62403        -2.15451       -0.941714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40451638     iterations=    13 aa     0.445135E-01     2.29470        -1.19957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71888098     iterations=     8 aa      1.01541        0.118996        -1.22855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55723831     iterations=    11 aa      1.65131         2.21866        -1.28996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71888098     iterations=     9 aa     -1.30530        -1.76343        0.167197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24511280     iterations=     8 aa     0.144408       -0.120232       -0.759993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49959514     iterations=    13 aa     -2.31115        0.379189        0.818645    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56895922     iterations=    17 aa     0.184515         1.41970       -0.363776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28485061     iterations=    15 aa    -0.191351        -1.14479       -0.261694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28485061     iterations=    22 aa     -2.01547         1.07088         1.32823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20290834     iterations=     7 aa    -0.458768        -1.71929        -2.13916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11354448     iterations=    10 aa     0.655812        -3.02995       -0.235651    
guidesymopt> BEST orientation guidesym value     -20.92546124     for aa     -1.624027744        -2.154513114       -0.9417142032     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7849698     RMS=    0.6254449856E-02
guidesymcheck> mean and sd:         0.4262354030        0.3430655351 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5348530556        1.5348530556       -3.7023899995
guidesymcheck> mean and sd:         0.4726916423        0.4659526337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.1880595045        3.2745460998       -3.5683992384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31845 E=    -119.784910530451     steps=  101 RMS= 0.71511E-02 Markov E=    -119.784969821880     t=     1933.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31846 E=    -119.600904765674     steps=   72 RMS= 0.57382E-02 Markov E=    -119.784910530451     t=     1933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31847 E=    -119.658021868823     steps=  183 RMS= 0.71530E-02 Markov E=    -119.784910530451     t=     1934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31848 E=    -119.084438231216     steps=  135 RMS= 0.77939E-02 Markov E=    -119.784910530451     t=     1934.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31849 E=    -119.799277649958     steps=   96 RMS= 0.78415E-02 Markov E=    -119.784910530451     t=     1934.1
guidesymopt> initial guidesym value for identity orientation=    -20.21666177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79552017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50461432     iterations=     9 aa    -0.122920         1.06351         1.72733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63427561     iterations=    20 aa     0.613177         1.34752       -0.799018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50461432     iterations=    10 aa    -0.738227        -2.14451        0.538908    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79552017     iterations=    10 aa     -1.15585        -2.19397        -1.19482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39190960     iterations=    19 aa     -1.41351       -0.986002        0.836987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63427561     iterations=    10 aa     -1.48818        0.761532         1.65554    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41590463     iterations=    18 aa     -2.14118         1.19022        0.344184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39245233     iterations=    14 aa    -0.328007         2.17146       -0.345621    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18500138     iterations=    15 aa    -0.648523        0.251500        -1.81401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04434791     iterations=    11 aa     -1.03832       -0.483023        0.528146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20544502     iterations=    12 aa     0.471890        0.151738        -1.28521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10192923     iterations=    14 aa     -1.76356         2.04851       -0.455251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63427561     iterations=    20 aa      1.65271        0.686183        -1.94635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62074741     iterations=    13 aa     -1.20980        0.613728        -2.12457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10673372     iterations=     9 aa     0.584679        -1.42096        -1.28703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39190960     iterations=    10 aa      1.47166        0.233440        0.168346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33256190     iterations=     7 aa     0.912105E-01    0.794292E-01    0.412353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46882806     iterations=    12 aa     -1.68985        -1.48971       -0.260826    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62074741     iterations=    10 aa      1.78281         1.06128       -0.246816    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79552017     iterations=     8 aa      1.71659        -1.34689        0.280648    
guidesymopt> BEST orientation guidesym value     -20.79552017     for aa     -1.155851848        -2.193972511        -1.194815224     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7992776     RMS=    0.7841536854E-02
guidesymcheck> mean and sd:         0.4287060580        0.2651957102 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4467648681        0.3178990911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5936924858        2.3607653031       -3.7132798270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31850 E=    -119.670404938197     steps=  116 RMS= 0.61732E-02 Markov E=    -119.799277649958     t=     1934.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.25432794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04410392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29597322     iterations=     5 aa      2.50682        0.979102        -1.46134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33351194     iterations=    19 aa    -0.751895E-01    0.188632        -2.86686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46698426     iterations=    15 aa     0.695077E-01    0.133724         1.46827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51183076     iterations=    12 aa     0.935019       -0.446971        0.812357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46698426     iterations=    14 aa     0.139713        0.555134E-02   -0.631686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64847824     iterations=    13 aa    -0.385867        -2.19324        0.732954    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04410392     iterations=    19 aa     -1.12924       -0.141062         1.76521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79208303     iterations=     8 aa    -0.687405        -1.58278       -0.699728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62656397     iterations=    13 aa     -1.82035       -0.992080       -0.761542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45031958     iterations=    17 aa     -2.26658        0.508745        0.269602    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04410392     iterations=     9 aa     -1.14402       -0.233854         1.90130    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04410392     iterations=     8 aa     -1.82711        -1.97662        -1.42606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31972502     iterations=    10 aa     -1.12690       -0.583457        0.382959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34267403     iterations=    12 aa     0.700376        -2.86657       -0.876028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62656397     iterations=     9 aa     0.634382E-01     1.18227        0.738856    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04410392     iterations=    16 aa      1.48604        -1.57194        0.395040E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77484691     iterations=    15 aa    -0.835675       -0.488193       -0.374885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15338448     iterations=     8 aa     0.741287        -1.59898       -0.330183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30763949     iterations=     9 aa     0.595958         1.46149         2.10124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62656397     iterations=     9 aa    -0.141883        -2.02096        0.514551    
guidesymopt> BEST orientation guidesym value     -21.04410392     for aa      1.486041872        -1.571939095        0.3950396812E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6704049     RMS=    0.6173212153E-02
guidesymcheck> mean and sd:         0.4271285125        0.2818703876 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4424681013        0.3004776892 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4682108373        1.5719375517       -2.6492173856
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31851 E=    -119.797593447129     steps=   76 RMS= 0.55935E-02 Markov E=    -119.670404938197     t=     1934.3
guidesymopt> initial guidesym value for identity orientation=    -20.28158063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02670200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74570743     iterations=     9 aa     -1.03388        0.137136        -1.54059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10316843     iterations=    10 aa     0.565455        -1.28528        0.702057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48819053     iterations=    12 aa      1.35107        -1.21250         1.11654    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02801556     iterations=    18 aa    -0.487648        0.911937       -0.167120    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02670200     iterations=    10 aa    -0.820026        -2.22675        -1.13102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64849809     iterations=    14 aa     -2.23936        0.956300        -1.25244    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02801556     iterations=    14 aa      1.66554        -1.32995        0.373810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29787712     iterations=     7 aa     -1.44622         1.42627       -0.967652    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02670200     iterations=    10 aa      1.22419        -1.73587       -0.668111E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21687974     iterations=    12 aa    -0.540620       -0.920109        -1.43755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47593971     iterations=    13 aa     0.542017       -0.479368        0.189027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52149054     iterations=    14 aa      1.11986        0.189990E-01     1.75654    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02670200     iterations=    20 aa      2.22959         1.47155         1.48545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46649865     iterations=    12 aa     0.137155       -0.135851E-01    -1.20724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39043914     iterations=     8 aa     0.420424        0.790910        0.156570    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02801556     iterations=    14 aa    -0.385401        0.965293       -0.369190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46397206     iterations=     7 aa      2.96751       -0.464324        0.174507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48819053     iterations=    14 aa     -1.10842        -1.42958        -1.09157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43080063     iterations=    11 aa     -1.69240        -1.12495       -0.648136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75603342     iterations=    10 aa     0.952257         1.88722        0.411043    
guidesymopt> BEST orientation guidesym value     -21.02801556     for aa    -0.3854011821        0.9652927422       -0.3691904958     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7975934     RMS=    0.5593469560E-02
guidesymcheck> mean and sd:         0.4032160677        0.3018289833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4135335705        1.4135335705       -2.6722246008
guidesymcheck> mean and sd:         0.3926956304        0.2901021509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4396604448        2.2392172704       -3.7336741468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31852 E=    -119.166111828728     steps=   88 RMS= 0.71752E-02 Markov E=    -119.797593447129     t=     1934.4
guidesymopt> initial guidesym value for identity orientation=    -20.04869124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34924491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37666995     iterations=     9 aa     -1.14964        -1.54259       -0.955437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14725788     iterations=     8 aa     -1.88918        0.604811E-01    0.141422E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06920554     iterations=    11 aa     0.166418         2.12443        -1.79450    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54005877     iterations=    18 aa     -3.00836         1.25995         1.46755    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82741702     iterations=    14 aa      1.09242         3.04927         1.56711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08748343     iterations=    13 aa     -1.31516         1.47614         1.68384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34924491     iterations=     8 aa    -0.172007       -0.149080E-01     1.23011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32868693     iterations=     9 aa     -3.31217       -0.509279E-01   -0.848196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34924491     iterations=    10 aa      2.19648         2.17400        0.242320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59355760     iterations=    19 aa     -1.11899        -1.82581        0.315768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07318632     iterations=    18 aa      2.53120        0.822116        0.329910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31733695     iterations=    11 aa    -0.473205        0.596658       -0.823429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32868693     iterations=    14 aa    -0.438943        0.381853        0.634260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29933126     iterations=    12 aa      1.20594        0.210748         1.80290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08486128     iterations=    11 aa     -1.51114         2.05395        0.730408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14725788     iterations=    10 aa      1.22209        0.347755        0.552438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28479729     iterations=    12 aa     0.125630        0.120810        -1.21704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60879702     iterations=    24 aa     0.388782         1.82310         2.03900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60879702     iterations=    11 aa     -1.66775       -0.315858        0.214170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54005877     iterations=    14 aa     -1.04458        0.174394        -1.55093    
guidesymopt> BEST orientation guidesym value     -20.82741702     for aa      1.092423344         3.049270295         1.567113292     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1661118     RMS=    0.7175226583E-02
guidesymcheck> mean and sd:         0.4421602466        0.3881905624 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.2530973321        2.2530973321       -3.4875668806
guidesymcheck> mean and sd:         0.4776605903        0.4492745263 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        2.0271123491        2.6366475461       -3.8024411919
      40        2.6273473916        2.6593293710       -3.2702945487
guidesymcheck> suggest replacing atom       40 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31853 E=     -119.7848603342 steps=  105 RMS= 0.75422E-02                               t=     1934.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31854 E=     -118.9721689439 steps=  100 RMS= 0.60317E-02                               t=     1934.6
guidesymcheck> new minimum improves the energy from     -119.1661118     to     -119.7848603    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31855 E=    -119.783688868380     steps=   82 RMS= 0.79887E-02 Markov E=    -119.784860334172     t=     1934.6
guidesymopt> initial guidesym value for identity orientation=    -20.25743607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07141098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46673413     iterations=     9 aa      1.22110       -0.679445E-01     1.95710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90316687     iterations=     7 aa      2.43900       -0.358754        -1.82929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41833478     iterations=    13 aa     -2.47667        0.103749       -0.821825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08643472     iterations=    12 aa    -0.383984       -0.427438        -1.51885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20946847     iterations=     5 aa    -0.390939        0.885940         1.08726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20946847     iterations=    10 aa     0.876362        0.538793        -1.56323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46673413     iterations=     7 aa      1.01407       -0.433545         1.34414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46673413     iterations=    13 aa      1.34889        0.355199         2.48264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17500395     iterations=     9 aa      1.64171         1.62820       -0.809210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18726260     iterations=    18 aa    -0.969369         1.59046        -2.34469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48956320     iterations=    10 aa    -0.214095        -1.79559       -0.230273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47506327     iterations=    12 aa    -0.505183       -0.464429       -0.787164E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11468824     iterations=     9 aa      1.65227       -0.315289         2.23497    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54432891     iterations=     9 aa     -2.09632        0.300187        0.464845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39916429     iterations=    11 aa      1.29079        0.702193        0.753090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41833478     iterations=     7 aa     -2.48582        0.690400        -1.00049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48956016     iterations=    14 aa     -2.59008       -0.531548        0.854505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48956016     iterations=    18 aa     0.435660       -0.574270       -0.174659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20946847     iterations=     7 aa     -1.19862        0.423763         2.53989    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07141098     iterations=    13 aa     0.638253E-01    -2.26113       -0.827105    
guidesymopt> BEST orientation guidesym value     -21.07141098     for aa     0.6382528094E-01    -2.261134874       -0.8271047225     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7836889     RMS=    0.7988658151E-02
guidesymcheck> mean and sd:         0.4005703560        0.2843305757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4166595707        0.3061880805 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31856 E=    -118.733561693163     steps=  142 RMS= 0.77853E-02 Markov E=    -119.783688868380     t=     1934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31857 E=    -119.160003155217     steps=  151 RMS= 0.73717E-02 Markov E=    -119.783688868380     t=     1934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31858 E=    -119.559646293774     steps=  102 RMS= 0.65575E-02 Markov E=    -119.783688868380     t=     1934.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31859 E=    -119.608047301592     steps=  138 RMS= 0.74713E-02 Markov E=    -119.783688868380     t=     1934.9
guidesymopt> initial guidesym value for identity orientation=    -19.78907150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99860217    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.99860217     iterations=    13 aa     -2.53024        -1.56325        0.360500E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.07437711     iterations=     8 aa      2.19066       -0.884556        -1.15002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99860217     iterations=    17 aa     -2.18390         2.15658       -0.241122    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.07437711     iterations=     8 aa     -2.07476         1.99318         1.61295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00815747     iterations=    10 aa     0.358281E-01    -1.57116         2.09506    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.13227734     iterations=    17 aa    -0.719867       -0.140761         1.56064    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.19550837     iterations=    22 aa      1.14418        0.189264         1.76156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88918363     iterations=    13 aa      1.26789        0.122029        0.241551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51391402     iterations=    11 aa      2.34113       -0.936259E-01    0.872733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35290274     iterations=    14 aa     -2.26615        0.108615       -0.865107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93342983     iterations=    12 aa     -1.79297         2.23592       -0.404650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19550837     iterations=    14 aa      1.13046        0.107872         1.64025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06586341     iterations=    12 aa      1.31818        0.911041        -1.61565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00815747     iterations=    14 aa    -0.687217        -1.13376         1.17244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07437711     iterations=    11 aa     -1.05349       -0.183792       -0.858839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02771969     iterations=    16 aa    -0.548166       -0.444792       -0.135149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80454730     iterations=    11 aa     -1.74576        0.402602        -1.58815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35290274     iterations=    13 aa    -0.136354        -2.27702        0.899439    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95167051     iterations=    13 aa    -0.294057        -1.49612       -0.102974    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51391402     iterations=    11 aa    -0.946969        0.303642        0.994289    
guidesymopt> BEST orientation guidesym value     -20.51391402     for aa      2.341125624       -0.9362591501E-01    0.8727328616     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.6080473     RMS=    0.7471265434E-02
guidesymcheck> mean and sd:         0.5068713451        0.4491007015 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.9267430002        1.9267430002       -3.3726412338
      10        2.1805419035        2.1805419035       -3.5366454324
guidesymcheck> suggest replacing atom       10 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31860 E=     -119.6090101308 steps=   38 RMS= 0.66098E-02                               t=     1935.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31861 E=     -119.5397107762 steps=  170 RMS= 0.74769E-02                               t=     1935.1
guidesymcheck> mean and sd:         0.4777235817        0.3940039853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.2608929946        4.1876359948       -3.4513709092
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31862 E=    -119.376095900245     steps=  134 RMS= 0.66397E-02 Markov E=    -119.608047301592     t=     1935.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31863 E=    -119.758381401344     steps=   72 RMS= 0.74270E-02 Markov E=    -119.608047301592     t=     1935.2
guidesymopt> initial guidesym value for identity orientation=    -20.11587683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71034443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09372933     iterations=     8 aa      1.32871        -1.83999        -1.51862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01409520     iterations=    24 aa      2.29852         1.20506         2.41695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13380751     iterations=     8 aa     0.170625         1.16358        0.507307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90315426     iterations=    11 aa      1.39240       -0.446144        -1.18746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36754804     iterations=    12 aa    -0.574344        -2.18067        0.584498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01409520     iterations=    15 aa     -1.38764        0.946579         1.21677    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71034443     iterations=     9 aa      2.06218       -0.977168        0.466354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94627123     iterations=    14 aa     0.764259       -0.714565         1.81483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01409520     iterations=     8 aa     -2.08162       -0.599796        -2.09839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33476429     iterations=     9 aa     0.844743       -0.538482       -0.587233E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23562705     iterations=     8 aa     -1.04194       -0.171576        -1.64872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99135472     iterations=    11 aa      2.36546        -1.13260       -0.499845    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71034443     iterations=    10 aa    -0.273647E-01    -2.35137       -0.737334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33476429     iterations=     6 aa     0.981640        0.821492         2.20582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13380751     iterations=     9 aa      1.48364       -0.200588        -2.18077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21868199     iterations=     8 aa    -0.619289       -0.779905        -2.41327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14487301     iterations=    26 aa      3.04667        0.237629E-01   -0.476443E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09372933     iterations=    11 aa      1.91543       -0.352298       -0.603870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14487301     iterations=     9 aa    -0.633536E-01    0.130337        -2.88797    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71034443     iterations=    14 aa    -0.122687        0.940534        -1.04523    
guidesymopt> BEST orientation guidesym value     -20.71034443     for aa      2.326730221         1.399332417         1.299856191     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7583814     RMS=    0.7427041387E-02
guidesymcheck> mean and sd:         0.4579548520        0.3611695919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6743613251        1.6743613251       -3.6450729609
guidesymcheck> mean and sd:         0.4374339374        0.3180599771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5509304940        3.0282297611       -3.5040808025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31864 E=    -119.760363399099     steps=   88 RMS= 0.66696E-02 Markov E=    -119.758381401344     t=     1935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31865 E=    -119.731551190803     steps=  116 RMS= 0.78296E-02 Markov E=    -119.760363399099     t=     1935.4
guidesymopt> initial guidesym value for identity orientation=    -20.11185999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63183929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15691528     iterations=     9 aa      1.26350        0.377129         2.08709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74714255     iterations=    12 aa     0.190194         2.01350       -0.601547E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38269792     iterations=    26 aa    -0.313796        -1.01992        0.998986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51643927     iterations=    16 aa     -1.12706        -1.01056         2.31959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31331654     iterations=    13 aa     0.518207        0.808402        0.403324    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63183929     iterations=    10 aa      2.44804        0.304814         1.04826    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63183929     iterations=    10 aa     -1.12098       -0.627793         2.56173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31331654     iterations=    20 aa      1.04110        0.349636E-01    -1.37343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86440451     iterations=     8 aa     -1.95460       -0.195635         1.00015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09556161     iterations=    14 aa      1.69202        0.903369        -1.33751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75812868     iterations=     6 aa     0.874307        0.948217        -1.15091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15187152     iterations=     8 aa     0.695151       -0.572490        0.414555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14096178     iterations=    12 aa     -2.23683        -1.26677         1.02243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31331654     iterations=    14 aa     -2.26789       -0.290783       -0.718697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77757657     iterations=     9 aa    -0.947895        0.833165         1.07629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20736954     iterations=     8 aa     0.448022        0.666272        -2.64415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91249874     iterations=     8 aa    -0.491328        0.866121        -2.42213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80104407     iterations=     9 aa     -1.37581        -1.91301        0.838032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51643927     iterations=    20 aa      1.13063        -1.69589       -0.461828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14096178     iterations=    12 aa    -0.687650         2.30849       -0.693943    
guidesymopt> BEST orientation guidesym value     -20.63183929     for aa      2.448039797        0.3048138008         1.048263798     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7315512     RMS=    0.7829646545E-02
guidesymcheck> mean and sd:         0.4623478004        0.4119145343 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.3719655163        2.3719655163       -2.9853391683
guidesymcheck> mean and sd:         0.4636235620        0.3991867724 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.1743371004        3.2880125052       -3.6871201920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31866 E=    -118.983911757325     steps=   92 RMS= 0.65692E-02 Markov E=    -119.731551190803     t=     1935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31867 E=    -119.493159527691     steps=  102 RMS= 0.73649E-02 Markov E=    -119.731551190803     t=     1935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31868 E=    -119.461719089275     steps=  112 RMS= 0.70139E-02 Markov E=    -119.731551190803     t=     1935.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31869 E=    -120.046054800828     steps=   98 RMS= 0.77834E-02 Markov E=    -119.731551190803     t=     1935.6
guidesymopt> initial guidesym value for identity orientation=    -19.71963664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56485581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96959676     iterations=    10 aa     -2.72311        -1.55858       -0.812127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04865973     iterations=    34 aa     -1.66574        -2.08839         1.73123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56485581     iterations=    13 aa      2.33129         1.48459         1.32133    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56485581     iterations=    10 aa    -0.129447        -2.35718       -0.740625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06542004     iterations=    12 aa     -2.25037        0.462256        -1.33599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99182175     iterations=     8 aa     0.597374         1.65021        -2.44493    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56485581     iterations=    10 aa      2.23110         1.75670         1.36308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96458972     iterations=     9 aa     0.803029       -0.304117        0.323945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58677848     iterations=    15 aa      1.37956         1.60059       -0.898269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04865973     iterations=    10 aa     0.711471         2.21836        -1.39090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04865973     iterations=    22 aa     -1.69222         1.05893        0.196608    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56485581     iterations=    10 aa    -0.815255        0.429535        0.797579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68463227     iterations=     9 aa      2.03521        0.244532        -1.76596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15070395     iterations=    24 aa      2.23823        0.203188       -0.737638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32683273     iterations=    15 aa     0.245839        0.994814         1.01966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65738364     iterations=     6 aa     0.838453         1.43291        -1.74653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99182175     iterations=    15 aa      1.14388        -1.59482       -0.697811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15070395     iterations=    10 aa     -1.08184       -0.931849E-03    -1.34983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15070395     iterations=     9 aa     0.542422         2.16047        0.663317    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56485581     iterations=     8 aa     0.757933E-01    0.972929        -1.36349    
guidesymopt> BEST orientation guidesym value     -20.56485581     for aa      2.331292481         1.484592465         1.321331600     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0460548     RMS=    0.7783399153E-02
guidesymcheck> mean and sd:         0.4375473147        0.3002324880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5929788832        1.5929788832       -3.5971181131
guidesymcheck> mean and sd:         0.4221529011        0.2717145501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31870 E=    -120.042639192655     steps=   58 RMS= 0.60557E-02 Markov E=    -120.046054800828     t=     1935.7
guidesymopt> initial guidesym value for identity orientation=    -19.71517510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61818302    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77099936     iterations=    10 aa      2.99433       -0.651340       -0.157351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61818302     iterations=    15 aa    -0.458072        0.754592       -0.223557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01647443     iterations=    18 aa     -2.12881        0.347955E-02    0.888551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33779863     iterations=    14 aa      1.09204       -0.711329        -2.40262    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18769760     iterations=     6 aa     0.250859        -1.16483         1.86599    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61818302     iterations=    11 aa    -0.415513        0.781504       -0.329864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01647443     iterations=    11 aa      1.19477       -0.122845         1.08777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01647443     iterations=    10 aa      1.21871       -0.343767E-01     1.21726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75195816     iterations=    10 aa     -1.81569       -0.771334        0.594355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61547583     iterations=    10 aa    -0.413031         1.65110        0.704110    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61818302     iterations=    19 aa      2.16471         1.91083         1.35839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01647443     iterations=     8 aa     -1.39518         1.44647       -0.110646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33779863     iterations=     7 aa     0.836635        -2.34040         1.19888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.57262537     iterations=     9 aa    -0.146684         2.59086       -0.242823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77281808     iterations=    13 aa    -0.619560        -1.83096       -0.755726    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61818302     iterations=     7 aa    -0.543315        -2.37853       -0.893266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62281827     iterations=    12 aa     0.774151       -0.771384         1.57687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80224514     iterations=    12 aa     -1.06984        -2.85902         1.01849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18769760     iterations=    13 aa     -2.32335         1.75550         1.57437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60547368     iterations=     9 aa      1.17722        0.781895        -1.61295    
guidesymopt> BEST orientation guidesym value     -20.61818302     for aa    -0.4155131810        0.7815041117       -0.3298637926     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0426392     RMS=    0.6055698237E-02
guidesymcheck> mean and sd:         0.4089227818        0.2544747691 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4287826694        0.2807728732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3898921481        1.9949483484       -3.5878358431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31871 E=    -119.270890482128     steps=   83 RMS= 0.79797E-02 Markov E=    -120.042639192655     t=     1935.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31872 E=    -119.682418322271     steps=   78 RMS= 0.76083E-02 Markov E=    -120.042639192655     t=     1935.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31873 E=    -118.039462412699     steps=  104 RMS= 0.61352E-02 Markov E=    -120.042639192655     t=     1935.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31874 E=    -118.889009992166     steps=  114 RMS= 0.77281E-02 Markov E=    -120.042639192655     t=     1936.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31875 E=    -119.291202316398     steps=  116 RMS= 0.72011E-02 Markov E=    -120.042639192655     t=     1936.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31876 E=    -119.320001727707     steps=  113 RMS= 0.78844E-02 Markov E=    -120.042639192655     t=     1936.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31877 E=    -119.192736772662     steps=  101 RMS= 0.74776E-02 Markov E=    -120.042639192655     t=     1936.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31878 E=    -120.042356312747     steps=   64 RMS= 0.72288E-02 Markov E=    -120.042639192655     t=     1936.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31879 E=    -120.041349442219     steps=   68 RMS= 0.70357E-02 Markov E=    -120.042356312747     t=     1936.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31880 E=    -119.823220143603     steps=  125 RMS= 0.64981E-02 Markov E=    -120.041349442219     t=     1936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31881 E=    -119.420525271546     steps=  154 RMS= 0.66860E-02 Markov E=    -120.041349442219     t=     1936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31882 E=    -120.041925107987     steps=   49 RMS= 0.77540E-02 Markov E=    -120.041349442219     t=     1936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31883 E=    -119.417236534312     steps=  157 RMS= 0.63146E-02 Markov E=    -120.041925107987     t=     1936.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31884 E=    -119.424590611578     steps=   85 RMS= 0.70731E-02 Markov E=    -120.041925107987     t=     1936.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31885 E=    -119.580544520340     steps=  103 RMS= 0.72974E-02 Markov E=    -120.041925107987     t=     1936.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31886 E=    -119.709290490348     steps=   85 RMS= 0.73608E-02 Markov E=    -120.041925107987     t=     1936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31887 E=    -119.220245870888     steps=   85 RMS= 0.64581E-02 Markov E=    -120.041925107987     t=     1936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31888 E=    -119.337666433302     steps=   79 RMS= 0.68533E-02 Markov E=    -120.041925107987     t=     1936.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31889 E=    -118.755624589280     steps=  220 RMS= 0.54279E-02 Markov E=    -120.041925107987     t=     1936.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31890 E=    -119.907941621699     steps=  150 RMS= 0.44762E-02 Markov E=    -120.041925107987     t=     1937.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31891 E=    -120.043441646542     steps=   79 RMS= 0.72170E-02 Markov E=    -120.041925107987     t=     1937.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31892 E=    -120.042194108489     steps=   61 RMS= 0.76834E-02 Markov E=    -120.043441646542     t=     1937.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31893 E=    -119.032624427728     steps=   97 RMS= 0.73403E-02 Markov E=    -120.042194108489     t=     1937.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31894 E=    -119.004924758647     steps=  115 RMS= 0.77815E-02 Markov E=    -120.042194108489     t=     1937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31895 E=    -119.618288530075     steps=   65 RMS= 0.77710E-02 Markov E=    -120.042194108489     t=     1937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31896 E=    -120.043077375963     steps=   57 RMS= 0.66895E-02 Markov E=    -120.042194108489     t=     1937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31897 E=    -120.042168162949     steps=   58 RMS= 0.62549E-02 Markov E=    -120.043077375963     t=     1937.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31898 E=    -120.043591525379     steps=   69 RMS= 0.67307E-02 Markov E=    -120.042168162949     t=     1937.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31899 E=    -120.185931631926     steps=   90 RMS= 0.70419E-02 Markov E=    -120.043591525379     t=     1937.4
guidesymopt> initial guidesym value for identity orientation=    -19.78791545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29419192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78289534     iterations=    16 aa    -0.412714        -1.40407       -0.173785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18356973     iterations=    11 aa    -0.458215         2.37861         1.21839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22638698     iterations=    16 aa     0.971521        0.192314       -0.909844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03776436     iterations=    22 aa     -2.31852        0.914581        -1.46039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92439104     iterations=    12 aa     0.277536E-01    -1.92425         2.29105    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29419192     iterations=    16 aa      2.45731        0.423621E-01    0.885713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82574796     iterations=    10 aa     0.145012       -0.685177        -2.01317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57704734     iterations=     8 aa     -1.61627        0.273420E-01     1.21761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96616434     iterations=    13 aa    -0.503994E-01    0.233137        -3.08345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92439104     iterations=    14 aa    -0.711335E-01     2.09423        -2.49891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.57704734     iterations=     9 aa     -1.55511        -1.34525         2.22785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79881526     iterations=    11 aa     0.511584         1.28055         1.45887    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92439104     iterations=     9 aa     -1.37786       -0.203859        0.582226E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78289534     iterations=    12 aa    -0.958913        -1.17300       -0.819647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13463243     iterations=    21 aa      1.01419       -0.502463        0.525657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69339699     iterations=     6 aa     0.809033       -0.377224        -2.66099    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07421920     iterations=    14 aa      1.42121         1.83928        0.101150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22638698     iterations=    14 aa     0.246310        -2.40154         1.03738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78289534     iterations=     8 aa    -0.627512        -1.33503       -0.423432    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.29419192     iterations=    21 aa     -1.03798       -0.647069         2.62758    
guidesymopt> BEST orientation guidesym value     -20.29419192     for aa     0.1160625374        0.9544541396        -1.513074226     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1859316     RMS=    0.7041862597E-02
guidesymcheck> mean and sd:         0.5073343762        0.4402282275 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        2.3305786427        2.3305786427       -3.7219099665
      10        2.5109303417        2.5109303417       -3.5413755310
guidesymcheck> suggest replacing atom       10 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31900 E=     -119.0795555311 steps=   77 RMS= 0.65695E-02                               t=     1937.5
guidesymcheck> suggest replacing atom       40 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31901 E=     -120.1855356655 steps=   35 RMS= 0.55883E-02                               t=     1937.5
guidesymcheck> mean and sd:         0.4791377254        0.3255087611 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31902 E=    -119.988182423191     steps=   77 RMS= 0.79385E-02 Markov E=    -120.185931631926     t=     1937.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31903 E=    -118.987067413133     steps=  112 RMS= 0.71065E-02 Markov E=    -120.185931631926     t=     1937.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31904 E=    -119.667914603253     steps=   83 RMS= 0.63698E-02 Markov E=    -120.185931631926     t=     1937.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31905 E=    -119.495922146858     steps=  129 RMS= 0.74237E-02 Markov E=    -120.185931631926     t=     1937.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31906 E=    -117.997455633628     steps=  213 RMS= 0.50161E-02 Markov E=    -120.185931631926     t=     1937.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31907 E=    -119.693467984093     steps=   78 RMS= 0.72025E-02 Markov E=    -120.185931631926     t=     1937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31908 E=    -119.630082133366     steps=   92 RMS= 0.71054E-02 Markov E=    -120.185931631926     t=     1937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31909 E=    -119.960740581871     steps=  102 RMS= 0.59671E-02 Markov E=    -120.185931631926     t=     1938.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31910 E=    -120.156800981902     steps=  124 RMS= 0.75560E-02 Markov E=    -120.185931631926     t=     1938.1
guidesymopt> initial guidesym value for identity orientation=    -19.89700461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07152727    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06595201     iterations=     7 aa     0.268070         1.36800        -1.93896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85555565     iterations=    10 aa      1.76791        0.320631        0.567702E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88441528     iterations=     8 aa     0.568907         2.48189       -0.994775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16338953     iterations=     9 aa    -0.762336         2.32808         1.31901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06972937     iterations=    17 aa     -1.04228       -0.505614         2.41919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11179180     iterations=    10 aa     0.586159        -2.40712         1.12884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90928724     iterations=    12 aa     0.803782E-01     1.81885        0.717802E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82809551     iterations=     8 aa     -1.44418         1.08365       -0.110874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11179180     iterations=    16 aa    -0.823797        -2.09144        0.534396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63294153     iterations=     8 aa     -2.63090       -0.327101        -1.95361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70531838     iterations=     8 aa    -0.760188        0.919915        -1.65598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88441528     iterations=    12 aa     0.607574E-01     2.45799       -0.832517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90928724     iterations=    16 aa      1.36690       -0.824073         1.85096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.16338953     iterations=    14 aa    -0.113493        -1.14775         1.42076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92230866     iterations=    14 aa    -0.969935        0.258480        -1.99146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06972937     iterations=    16 aa    -0.986841       -0.258341E-01     1.65715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88441528     iterations=    10 aa     -1.53471         1.71173       -0.100768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06972937     iterations=    17 aa    -0.519302        -2.40780       -0.906805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95134312     iterations=     8 aa     0.121192       -0.262778E-01   -0.851346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83766387     iterations=     9 aa      1.22600        -2.94914       -0.937469    
guidesymopt> BEST orientation guidesym value     -20.16338953     for aa    -0.1134930609        -1.147749440         1.420764479     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1568010     RMS=    0.7556014607E-02
guidesymcheck> mean and sd:         0.5257614955        0.4591359347 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        2.0863766637        2.0863766637       -3.6456623144
       4        2.7921333035        2.7921333035       -3.7075300050
guidesymcheck> suggest replacing atom        4 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31911 E=     -118.6941858376 steps=   48 RMS= 0.60850E-02                               t=     1938.1
guidesymcheck> suggest replacing atom       15 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31912 E=     -118.9557292832 steps=   96 RMS= 0.67514E-02                               t=     1938.2
guidesymcheck> mean and sd:         0.4925916684        0.4096123348 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.7914088699        3.8777855335       -3.3217777649
      56        2.3649687950        2.6874214363       -3.2440223602
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31913 E=     -120.0392136281 steps=  128 RMS= 0.76660E-02                               t=     1938.3
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31914 E=     -119.3887367724 steps=   80 RMS= 0.74869E-02                               t=     1938.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31915 E=    -119.460439446186     steps=   93 RMS= 0.71587E-02 Markov E=    -120.156800981902     t=     1938.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31916 E=    -119.434507402678     steps=   80 RMS= 0.75135E-02 Markov E=    -120.156800981902     t=     1938.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31917 E=    -119.128671492489     steps=  123 RMS= 0.73635E-02 Markov E=    -120.156800981902     t=     1938.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31918 E=    -119.988844850655     steps=   97 RMS= 0.59930E-02 Markov E=    -120.156800981902     t=     1938.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31919 E=    -120.187332204014     steps=   65 RMS= 0.50344E-02 Markov E=    -120.156800981902     t=     1938.6
guidesymopt> initial guidesym value for identity orientation=    -19.93681628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17766199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41014241     iterations=    13 aa    -0.707558       -0.741278        0.312397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36230767     iterations=     5 aa    -0.682909        0.222287         1.25048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36230767     iterations=     6 aa      2.65481        0.930122        0.944355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12242443     iterations=    20 aa      1.90483        0.923330        -1.44028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10092554     iterations=    19 aa     0.767001       -0.828251       -0.360671E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97351354     iterations=    11 aa     -1.92976         1.67153         1.44816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02753563     iterations=    10 aa     0.712661E-01    0.830927E-01     1.05814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89630158     iterations=    12 aa     -1.70640        -1.88496       -0.741072E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.41014241     iterations=     7 aa      1.52291         1.48290        0.159812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02023475     iterations=    12 aa      1.73662        0.347815        0.886433E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02753563     iterations=    10 aa     0.107102       -0.278148E-01    -1.17165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14538796     iterations=    12 aa      1.74053        -1.78126         1.55298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12242443     iterations=    15 aa    -0.135370E-01    -1.31317        0.460319E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71896232     iterations=    12 aa     0.743854        0.254449         2.88479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04253875     iterations=     9 aa     -1.22550        0.434010        0.272425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97351354     iterations=     8 aa     0.160465         2.12792        0.517403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16229004     iterations=    18 aa    -0.601190        -2.18595        0.666538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14538796     iterations=    14 aa    -0.579122E-02     1.19810         1.07753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02023475     iterations=    12 aa      1.37560        -1.42807        -1.31048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02023475     iterations=     7 aa    -0.657005        -1.45096         1.64790    
guidesymopt> BEST orientation guidesym value     -20.41014241     for aa    -0.7075580498       -0.7412784984        0.3123973736     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1873322     RMS=    0.5034361042E-02
guidesymcheck> mean and sd:         0.5014920930        0.4581892001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8843997522        1.8843997522       -3.6192272738
guidesymcheck> mean and sd:         0.4299632881        0.3325281389 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5555406203        1.6019211124       -3.7186858113
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31920 E=    -119.199301382176     steps=   78 RMS= 0.67052E-02 Markov E=    -120.187332204014     t=     1938.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31921 E=    -120.241503502895     steps=   70 RMS= 0.73232E-02 Markov E=    -120.187332204014     t=     1938.7
guidesymopt> initial guidesym value for identity orientation=    -20.05094622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20383062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20545028     iterations=    10 aa    -0.425467        -1.32852       -0.305367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57130695     iterations=    11 aa    -0.639915        0.654333        0.104614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11194086     iterations=     6 aa     -2.36274        -1.08074       -0.338510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26288985     iterations=    16 aa    -0.584006         1.17158         2.12671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12456559     iterations=    10 aa     0.133757       -0.146340        -1.35879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04336329     iterations=    12 aa     0.528445       -0.299157        0.431356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39373665     iterations=    16 aa      2.24091       -0.813564       -0.998167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38273064     iterations=    11 aa     -2.13208        -1.11499         1.44051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26288985     iterations=    17 aa     -2.26383       -0.938250E-02   -0.958975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39373665     iterations=    16 aa    -0.881271       -0.392473       -0.306385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13439689     iterations=    20 aa      1.34136         1.25662        0.818799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39373665     iterations=    10 aa      1.20806         1.86146        0.460757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21778987     iterations=     6 aa    -0.470123       -0.565843        0.979191    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57130695     iterations=    13 aa      1.98760        -1.06687        0.391346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11194086     iterations=     7 aa     0.501746        0.312254       -0.628022    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57130695     iterations=     8 aa      2.25489       -0.523617        0.666335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39373665     iterations=    16 aa     -1.42301         2.35600         1.43265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21778987     iterations=     6 aa    -0.540559       -0.474937        0.679954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94907641     iterations=     9 aa     0.280638        -1.85555        0.764600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13439689     iterations=    16 aa      1.54566        0.903176        0.501806    
guidesymopt> BEST orientation guidesym value     -20.57130695     for aa    -0.6399147636        0.6543333900        0.1046137383     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2415035     RMS=    0.7323213703E-02
guidesymcheck> mean and sd:         0.4929800797        0.3428984946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5866230368        1.5866230368       -3.5627736852
guidesymcheck> mean and sd:         0.4875755275        0.3734951343 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.2789063096        3.8655293464       -3.5627736852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31922 E=    -119.332930019428     steps=  131 RMS= 0.69164E-02 Markov E=    -120.241503502895     t=     1938.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31923 E=    -118.882225664488     steps=  162 RMS= 0.60137E-02 Markov E=    -120.241503502895     t=     1938.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31924 E=    -119.853731093031     steps=   83 RMS= 0.64308E-02 Markov E=    -120.241503502895     t=     1939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31925 E=    -120.239135494204     steps=   69 RMS= 0.78238E-02 Markov E=    -120.241503502895     t=     1939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31926 E=    -119.573953273416     steps=   71 RMS= 0.74699E-02 Markov E=    -120.239135494204     t=     1939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31927 E=    -120.195003745109     steps=   82 RMS= 0.75538E-02 Markov E=    -120.239135494204     t=     1939.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31928 E=    -120.239001932389     steps=   50 RMS= 0.68680E-02 Markov E=    -120.239135494204     t=     1939.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31929 E=    -119.366876471244     steps=   82 RMS= 0.66887E-02 Markov E=    -120.239001932389     t=     1939.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31930 E=    -120.169520670393     steps=  128 RMS= 0.56970E-02 Markov E=    -120.239001932389     t=     1939.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31931 E=    -118.241238319070     steps=  120 RMS= 0.65302E-02 Markov E=    -120.239001932389     t=     1939.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31932 E=    -119.056407826680     steps=   81 RMS= 0.71521E-02 Markov E=    -120.239001932389     t=     1939.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31933 E=    -119.867251106027     steps=  109 RMS= 0.67091E-02 Markov E=    -120.239001932389     t=     1939.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31934 E=    -119.607005110323     steps=   92 RMS= 0.62728E-02 Markov E=    -120.239001932389     t=     1939.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31935 E=    -120.322383961722     steps=  158 RMS= 0.70499E-02 Markov E=    -120.239001932389     t=     1939.5
guidesymopt> initial guidesym value for identity orientation=    -20.10059383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13067109    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32479449     iterations=     5 aa      1.62249        -1.11675       -0.941759E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14877462     iterations=    13 aa    -0.682161       -0.434998       -0.650928    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38179808     iterations=     8 aa     0.390072        -2.50574       -0.450275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28559036     iterations=     6 aa      1.72311       -0.346637       -0.557116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15032517     iterations=    22 aa     0.593524        0.878601        0.313946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02419364     iterations=     6 aa     -1.01344       -0.866444        0.415882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99658992     iterations=     8 aa     -1.81469       -0.388509       -0.311193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76864865     iterations=    15 aa     -1.61713        -1.57319        -2.06673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31082933     iterations=    16 aa    -0.247997E-01    -1.27183        0.384623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28559036     iterations=     8 aa      1.61330        0.634506        0.286418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90555019     iterations=    17 aa     -1.75252       -0.323612         2.42705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37133187     iterations=    12 aa      1.32503        -1.92233       -0.131510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15032517     iterations=     8 aa     0.316046        -2.25955         1.04699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17695490     iterations=    14 aa     -3.00325        0.134186        0.378533E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93110632     iterations=    12 aa    -0.679925       -0.867160         1.23909    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.38179808     iterations=    12 aa     0.438988E-01    -2.56893       -0.555805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17695490     iterations=    14 aa     -2.99054       -0.354893        0.704406E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.40488145     iterations=    11 aa     0.968172       -0.170276        0.971867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92987323     iterations=     8 aa     -1.97072        -1.80480        0.607601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38179808     iterations=     8 aa      2.57768         1.10957        0.926950    
guidesymopt> BEST orientation guidesym value     -20.40488145     for aa     0.9681721178       -0.1702757852        0.9718667489     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3223840     RMS=    0.7049850242E-02
guidesymcheck> mean and sd:         0.4947806319        0.3319409071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5532259213        0.3981387404 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31936 E=    -119.296144597777     steps=   82 RMS= 0.65639E-02 Markov E=    -120.322383961722     t=     1939.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31937 E=    -120.419104188637     steps=   59 RMS= 0.48907E-02 Markov E=    -120.322383961722     t=     1939.7
guidesymopt> initial guidesym value for identity orientation=    -19.95931676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57749341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14989119     iterations=    13 aa    -0.199711        -2.21159        -1.24779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23509738     iterations=    10 aa    -0.693532        -1.98719        0.562125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29793102     iterations=    12 aa     0.741171         1.80609         1.40560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95107015     iterations=     9 aa    -0.194833       -0.793845         2.71666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87006802     iterations=     8 aa     0.653668        -2.15258        0.283175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36740945     iterations=    13 aa     -1.73720         1.04107        0.390518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11524965     iterations=     8 aa    -0.244540E-01   -0.206323        -2.97161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50444890     iterations=    10 aa      1.04668        0.526237         2.08613    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00317640     iterations=     9 aa    -0.337547         1.68360        0.252603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14989119     iterations=    12 aa      1.59010        -1.16488        0.216486E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23509738     iterations=     8 aa      1.05687        0.366848       -0.793720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11524965     iterations=     9 aa     0.852062E-01   -0.129028        -1.57249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50444890     iterations=    11 aa     0.785935       -0.529221        0.164110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83457221     iterations=    12 aa    -0.681978        0.282920        -3.16886    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14989119     iterations=    14 aa     -1.16689        -1.08372         2.36693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00574690     iterations=    14 aa    -0.507178       -0.728582E-01     2.46350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00317640     iterations=    12 aa      1.18482        -1.04077         1.32948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91924250     iterations=     8 aa     0.500113        -2.79268        0.219400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36740945     iterations=    11 aa     -2.22649       -0.507137         1.28117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23509738     iterations=     7 aa     0.455946         1.01064        0.665716    
guidesymopt> BEST orientation guidesym value     -20.57749341     for aa     0.5675570295E-01    0.9253575939        -1.440266538     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4191042     RMS=    0.4890729910E-02
guidesymcheck> mean and sd:         0.4554557701        0.3448228525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9138706763        1.9138706763       -3.7610997151
guidesymcheck> mean and sd:         0.4515121458        0.3428016265 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.4951375687        2.8592737167       -3.5415182395
      40        1.9414953021        3.8553659784       -3.7610997151
guidesymcheck> suggest replacing atom       40 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31938 E=     -119.9673470730 steps=   93 RMS= 0.70139E-02                               t=     1939.8
guidesymcheck> suggest replacing atom       34 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31939 E=     -119.6949382420 steps=  102 RMS= 0.76394E-02                               t=     1939.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31940 E=    -119.587405577727     steps=   86 RMS= 0.77448E-02 Markov E=    -120.419104188637     t=     1939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31941 E=    -120.012314540506     steps=  101 RMS= 0.62889E-02 Markov E=    -120.419104188637     t=     1939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31942 E=    -119.787161097665     steps=  111 RMS= 0.66246E-02 Markov E=    -120.419104188637     t=     1940.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31943 E=    -119.865474414207     steps=  100 RMS= 0.74125E-02 Markov E=    -120.419104188637     t=     1940.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31944 E=    -119.365843183990     steps=  142 RMS= 0.79906E-02 Markov E=    -120.419104188637     t=     1940.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31945 E=    -118.308384344853     steps=  111 RMS= 0.65004E-02 Markov E=    -120.419104188637     t=     1940.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31946 E=    -119.745733066308     steps=   63 RMS= 0.77850E-02 Markov E=    -120.419104188637     t=     1940.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31947 E=    -119.434502304952     steps=   81 RMS= 0.70859E-02 Markov E=    -120.419104188637     t=     1940.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31948 E=    -119.305095221820     steps=  150 RMS= 0.77868E-02 Markov E=    -120.419104188637     t=     1940.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31949 E=    -119.828678478622     steps=  126 RMS= 0.57955E-02 Markov E=    -120.419104188637     t=     1940.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31950 E=    -120.416846833689     steps=   67 RMS= 0.78285E-02 Markov E=    -120.419104188637     t=     1940.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31951 E=    -119.540946693085     steps=   92 RMS= 0.54675E-02 Markov E=    -120.416846833689     t=     1940.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31952 E=    -120.221329246868     steps=   70 RMS= 0.72388E-02 Markov E=    -120.416846833689     t=     1940.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31953 E=    -119.404149056060     steps=   97 RMS= 0.69803E-02 Markov E=    -120.416846833689     t=     1940.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31954 E=    -119.988343086067     steps=   80 RMS= 0.77043E-02 Markov E=    -120.416846833689     t=     1940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31955 E=    -119.934532616248     steps=   69 RMS= 0.70619E-02 Markov E=    -120.416846833689     t=     1940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31956 E=    -120.660249547570     steps=   76 RMS= 0.63328E-02 Markov E=    -120.416846833689     t=     1940.8
guidesymopt> initial guidesym value for identity orientation=    -20.05908601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49724689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12675223     iterations=    11 aa    -0.794657        0.173488        -2.04942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19084305     iterations=     9 aa     0.870813        -1.58497        -2.78279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05071624     iterations=    14 aa     -3.16990        -1.05363       -0.119408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85881278     iterations=    10 aa     -1.56295        0.156141         2.05275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97853300     iterations=     7 aa    -0.631594       -0.117726        0.124790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21113023     iterations=    13 aa      2.30839        0.353883         1.14879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14990475     iterations=     7 aa     0.955858E-01    0.127030         2.60771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19084305     iterations=    14 aa     -1.44349        -1.38397        0.201308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90573820     iterations=    10 aa    -0.562762        -1.72383         2.22194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05800587     iterations=     8 aa     0.339741        -1.02386         1.43443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89269230     iterations=    16 aa      1.87075        0.801198        0.249193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43172125     iterations=    31 aa    -0.504401         2.30142       -0.700714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15640380     iterations=    15 aa     -2.12096       -0.502497       -0.428635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19084305     iterations=    13 aa    -0.159543        -2.17839         1.09665    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50423927     iterations=     5 aa    -0.984125       -0.554717         2.65812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43172125     iterations=    10 aa     0.878139        0.967083         2.74203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90573820     iterations=     6 aa    -0.991303        -1.23841         1.69797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43172125     iterations=    13 aa     0.639328       -0.617689       -0.165599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09525823     iterations=    18 aa     0.396078         1.38389        0.532134    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43172125     iterations=    15 aa     0.915555       -0.145758        0.971268    
guidesymopt> BEST orientation guidesym value     -20.50423927     for aa    -0.9841253765       -0.5547173038         2.658123007     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6602495     RMS=    0.6332822867E-02
guidesymcheck> mean and sd:         0.4697532377        0.3465783393 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.6387973426        1.6387973426       -3.6283610748
      34        1.6940567796        1.6940567796       -3.5399813746
guidesymcheck> suggest replacing atom       34 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31957 E=     -120.1872195948 steps=   74 RMS= 0.56124E-02                               t=     1940.8
guidesymcheck> suggest replacing atom       43 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31958 E=     -119.7287601272 steps=  126 RMS= 0.52132E-02                               t=     1940.9
guidesymcheck> mean and sd:         0.4497813876        0.3014007452 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4873343446        1.8781686092       -3.2835037590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31959 E=    -119.283802430318     steps=  101 RMS= 0.73487E-02 Markov E=    -120.660249547570     t=     1941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31960 E=    -118.687394997521     steps=  114 RMS= 0.74783E-02 Markov E=    -120.660249547570     t=     1941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31961 E=    -119.785403612451     steps=  109 RMS= 0.70340E-02 Markov E=    -120.660249547570     t=     1941.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31962 E=    -120.005451060654     steps=   79 RMS= 0.66767E-02 Markov E=    -120.660249547570     t=     1941.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31963 E=    -120.037570025501     steps=   65 RMS= 0.60544E-02 Markov E=    -120.660249547570     t=     1941.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31964 E=    -119.940278005706     steps=  129 RMS= 0.76210E-02 Markov E=    -120.660249547570     t=     1941.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31965 E=    -120.218241005129     steps=   95 RMS= 0.73518E-02 Markov E=    -120.660249547570     t=     1941.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31966 E=    -120.669486135721     steps=   71 RMS= 0.55697E-02 Markov E=    -120.660249547570     t=     1941.4
guidesymopt> initial guidesym value for identity orientation=    -20.25682326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26083971    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45332607     iterations=    18 aa     0.578550        -1.02288       -0.317991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46054984     iterations=     9 aa    -0.969328       -0.338690         2.30203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29574028     iterations=    14 aa     -2.20387        -1.93904        0.738365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31005283     iterations=    19 aa     -1.75320         1.79542        -1.57950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06860799     iterations=    13 aa      2.52170       -0.870439         1.78612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98952754     iterations=     6 aa     0.447129         1.78671         2.51256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27090452     iterations=    12 aa     0.750315       -0.155679        0.931363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27090452     iterations=    13 aa     0.801731        0.201395E-01     1.36649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22983359     iterations=    11 aa     -1.21471       -0.368422       -0.401703    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48886083     iterations=    14 aa    -0.528403        0.410390        0.451593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27171274     iterations=     9 aa      1.58806        -2.09356         1.58044    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59004925     iterations=    11 aa      2.34391       -0.402663       -0.969131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98952754     iterations=    20 aa     -1.88933       -0.129263E-01    0.323477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45332607     iterations=     7 aa     -2.18065       -0.135825         1.16634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11979197     iterations=    17 aa     -1.41191         1.36894        0.997990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94636249     iterations=     9 aa      1.73335        -1.84621         1.25960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45332607     iterations=     9 aa     -1.67678         1.07834        0.395580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45332607     iterations=    19 aa    -0.844718        -1.25795        -2.19707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29574028     iterations=     7 aa     -2.70098       -0.231564E-02    0.404930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22983359     iterations=    15 aa     0.973268         1.68432        0.703812    
guidesymopt> BEST orientation guidesym value     -20.59004925     for aa      2.343905921       -0.4026634816       -0.9691310203     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6694861     RMS=    0.5569710426E-02
guidesymcheck> mean and sd:         0.5040026728        0.4107791697 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7781224556        1.7781224556       -3.7988313970
      57        1.9183623900        1.9183623900       -3.3632071750
guidesymcheck> suggest replacing atom       57 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31967 E=     -119.9821549008 steps=   52 RMS= 0.61480E-02                               t=     1941.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31968 E=     -119.7497719149 steps=   46 RMS= 0.62209E-02                               t=     1941.5
guidesymcheck> mean and sd:         0.4690837692        0.3648783124 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7236691788        2.1610961021       -3.4206846106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31969 E=    -120.191994816106     steps=   93 RMS= 0.78855E-02 Markov E=    -120.669486135721     t=     1941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31970 E=    -119.128161903445     steps=  148 RMS= 0.68709E-02 Markov E=    -120.669486135721     t=     1941.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31971 E=    -119.817091808551     steps=   75 RMS= 0.73227E-02 Markov E=    -120.669486135721     t=     1941.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31972 E=    -118.980579872124     steps=  132 RMS= 0.74514E-02 Markov E=    -120.669486135721     t=     1941.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31973 E=    -120.670297772856     steps=   63 RMS= 0.72069E-02 Markov E=    -120.669486135721     t=     1941.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31974 E=    -118.186046578359     steps=  160 RMS= 0.77811E-02 Markov E=    -120.670297772856     t=     1941.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31975 E=    -120.287530855538     steps=   68 RMS= 0.58314E-02 Markov E=    -120.670297772856     t=     1941.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31976 E=    -120.326566263699     steps=   75 RMS= 0.70637E-02 Markov E=    -120.670297772856     t=     1941.9
guidesymopt> initial guidesym value for identity orientation=    -20.36896573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36906869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00878044     iterations=    15 aa     0.232768        -1.57213        -2.03571    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38973280     iterations=    10 aa     -2.14509        -2.19192       -0.475309    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44186649     iterations=     6 aa     0.645646         1.09081        -2.24993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36906869     iterations=    12 aa    -0.254862E-02    0.129135E-02     1.59912    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73421516     iterations=    14 aa    -0.533817       -0.744034        0.253855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09393651     iterations=     9 aa      2.23330       -0.178988         1.54312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48138289     iterations=    15 aa     0.592283       -0.567799        0.202393    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73421516     iterations=    15 aa    -0.881854       -0.333412       -0.835676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39965364     iterations=    12 aa     0.592143       -0.947680       -0.342814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21375984     iterations=    12 aa    -0.274848        0.326100         1.59972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44186649     iterations=    13 aa    -0.735922        -2.29358        -1.10395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48138289     iterations=     7 aa     0.866907       -0.166380         1.28192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39965364     iterations=    13 aa     0.499303         2.20283        -1.15915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48138289     iterations=    13 aa     0.982512        0.308261         2.18963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30181195     iterations=    18 aa     -2.47249        0.100561         1.80670    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73421516     iterations=    11 aa    -0.856112         2.36231         1.10344    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27389087     iterations=    14 aa      1.32699       -0.902742         2.03526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36906869     iterations=     8 aa     -3.14084       -0.949414E-01   -0.387775E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73421516     iterations=    11 aa    -0.343721       -0.868802        0.709521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44186649     iterations=    26 aa      2.03946       -0.844247        0.524640    
guidesymopt> BEST orientation guidesym value     -20.73421516     for aa    -0.3437205556       -0.8688019145        0.7095208185     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3265663     RMS=    0.7063666793E-02
guidesymcheck> mean and sd:         0.4528054992        0.3531969596 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7866259589        1.7866259589       -3.3564119460
guidesymcheck> mean and sd:         0.4658902213        0.3782104622 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8635997056        2.3642362324       -3.6787059047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31977 E=    -119.858816923123     steps=  136 RMS= 0.73686E-02 Markov E=    -120.326566263699     t=     1942.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31978 E=    -118.508880709624     steps=  129 RMS= 0.63772E-02 Markov E=    -120.326566263699     t=     1942.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31979 E=    -119.252084375337     steps=  128 RMS= 0.66508E-02 Markov E=    -120.326566263699     t=     1942.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31980 E=    -119.477304173758     steps=   99 RMS= 0.60197E-02 Markov E=    -120.326566263699     t=     1942.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31981 E=    -119.643253876483     steps=  120 RMS= 0.49829E-02 Markov E=    -120.326566263699     t=     1942.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31982 E=    -120.273818160712     steps=   66 RMS= 0.62490E-02 Markov E=    -120.326566263699     t=     1942.4
guidesymopt> initial guidesym value for identity orientation=    -20.17540781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45956402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36061360     iterations=    15 aa     0.983696        -1.33490        -1.87065    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87199428     iterations=    15 aa    -0.962046       -0.182026        -1.19968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17936565     iterations=     9 aa     -2.88005        -1.19342        0.395582E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32165558     iterations=    12 aa    -0.437933        -1.20818       -0.614378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55171915     iterations=    18 aa     0.296836         1.11144        -1.82980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75165862     iterations=     6 aa     0.610613       -0.444984        0.385547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30009045     iterations=    19 aa      1.57110         1.36119       -0.890637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23353499     iterations=    11 aa     -1.81935         2.32509       -0.806652E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99934227     iterations=     9 aa    -0.665759        0.489013         1.77118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92961229     iterations=     6 aa     -1.22445         1.70820         1.93989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30009045     iterations=    12 aa      2.55266       -0.286317        -1.71331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45956402     iterations=    22 aa     0.905566        -1.73046       -0.665540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55171915     iterations=    27 aa      2.31682       -0.262812E-01    0.894261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84785479     iterations=    12 aa     -1.73091        0.569228E-01     1.37241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21367550     iterations=     7 aa     0.285963       -0.280782         3.07697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36061360     iterations=     6 aa     0.766218         1.29195         1.35367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25431819     iterations=    10 aa      1.02946        -1.14235       -0.538381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21367550     iterations=     8 aa      2.22657        -2.18598       -0.406253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37455519     iterations=    10 aa      1.21585        0.272519E-01     1.48362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66717056     iterations=    11 aa     -1.17022        -1.84292        0.204808    
guidesymopt> BEST orientation guidesym value     -20.87199428     for aa    -0.9620456976       -0.1820263301        -1.199677282     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2738182     RMS=    0.6249001856E-02
guidesymcheck> mean and sd:         0.4240825549        0.3308749980 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4235334974        0.3389874801 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.5598012183        1.7431688954       -3.4174065779
      62        1.6492300466        2.3436250517       -3.8020876897
guidesymcheck> suggest replacing atom       62 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31983 E=     -119.0675820249 steps=   34 RMS= 0.66035E-02                               t=     1942.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      31984 E=     -120.2744192013 steps=   64 RMS= 0.66263E-02                               t=     1942.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31985 E=    -119.190680448921     steps=  123 RMS= 0.77140E-02 Markov E=    -120.273818160712     t=     1942.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31986 E=    -119.336362388981     steps=   84 RMS= 0.56702E-02 Markov E=    -120.273818160712     t=     1942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31987 E=    -118.977225175511     steps=   86 RMS= 0.63023E-02 Markov E=    -120.273818160712     t=     1942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31988 E=    -119.797001128014     steps=  162 RMS= 0.62206E-02 Markov E=    -120.273818160712     t=     1942.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31989 E=    -119.641136420998     steps=   82 RMS= 0.76717E-02 Markov E=    -120.273818160712     t=     1942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31990 E=    -119.659215872913     steps=   82 RMS= 0.79735E-02 Markov E=    -120.273818160712     t=     1942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31991 E=    -118.859563008028     steps=   91 RMS= 0.74401E-02 Markov E=    -120.273818160712     t=     1942.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31992 E=    -120.184260010706     steps=   87 RMS= 0.67826E-02 Markov E=    -120.273818160712     t=     1942.9
guidesymopt> initial guidesym value for identity orientation=    -20.21945797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40706228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13664313     iterations=    20 aa    -0.497385         1.10242       -0.326848E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54319868     iterations=    13 aa      2.15717       -0.563763        0.655341    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54319868     iterations=    20 aa      2.35731        0.547687         1.13809    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06261452     iterations=    22 aa      1.18304        -3.03192        -1.42386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47739440     iterations=    23 aa    -0.378465       -0.846631        -2.20043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16874553     iterations=    22 aa     -1.35614        -1.34741       -0.601526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93685039     iterations=     9 aa     0.215406         1.33109       -0.546473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29751460     iterations=    14 aa     0.848075         1.72290       -0.332514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42264398     iterations=    15 aa    -0.643334         1.05973         2.29665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44271535     iterations=    10 aa     0.976404         1.47891        -2.52782    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06261452     iterations=    13 aa     0.391226        -3.49928        -1.28204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08470667     iterations=     8 aa      1.09218        -1.77955        -1.16106    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06261452     iterations=    17 aa      2.11019        0.849359       -0.506667    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06261452     iterations=    10 aa    -0.808650       -0.463585       -0.614064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96719299     iterations=    10 aa      1.87486        -1.73259        0.683413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11611097     iterations=     8 aa    -0.434496        0.205312        0.617199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29751460     iterations=     8 aa     0.336525E-01     1.91467        0.261692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96719299     iterations=     9 aa      2.17483        -1.44516        0.799522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00577735     iterations=     6 aa      1.75660         2.02942       -0.404584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54319868     iterations=     8 aa    -0.598291        0.788292       -0.163148    
guidesymopt> BEST orientation guidesym value     -21.06261452     for aa      2.110193869        0.8493589643       -0.5066665069     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1842600     RMS=    0.6782570446E-02
guidesymcheck> mean and sd:         0.4124960964        0.3491638777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6713680958        1.6713680958       -3.5391872613
guidesymcheck> mean and sd:         0.4058221723        0.3276683776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4603345608        2.5344896824       -3.6629034620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31993 E=    -118.734418797257     steps=  130 RMS= 0.76732E-02 Markov E=    -120.184260010706     t=     1943.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31994 E=    -119.528973246055     steps=  103 RMS= 0.75246E-02 Markov E=    -120.184260010706     t=     1943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31995 E=    -119.459614839525     steps=   78 RMS= 0.65802E-02 Markov E=    -120.184260010706     t=     1943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31996 E=    -120.139254567827     steps=  165 RMS= 0.67672E-02 Markov E=    -120.184260010706     t=     1943.2
guidesymopt> initial guidesym value for identity orientation=    -19.76771036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80559175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72040661     iterations=     9 aa      1.43836         1.58484         1.77517    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80559175     iterations=     8 aa     0.996171         2.04259        0.342055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31094630     iterations=    15 aa      2.19399        -1.08270        0.929292E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14224663     iterations=    13 aa    -0.952363        0.851651        -1.05231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72040661     iterations=    11 aa     0.394007         1.80083        -2.07407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89446211     iterations=     9 aa     0.248441        -1.80819        0.684643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14224663     iterations=     7 aa     0.816635        -2.05706        -1.33993    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80559175     iterations=    13 aa     0.627719         2.21805        0.526619    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80559175     iterations=    17 aa     0.959547         2.06303        0.361402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83697371     iterations=    20 aa     0.955518         1.53809         1.53842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63910437     iterations=    12 aa     -1.99673        -1.05991        -1.68197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22833956     iterations=    13 aa    -0.797636         1.40690         2.39961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18916259     iterations=    23 aa      2.27464       -0.236453        0.894038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70507640     iterations=     7 aa    -0.525351       -0.523233        -2.27695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18916259     iterations=    23 aa     -1.20029       -0.308164         2.06526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07907698     iterations=    11 aa    -0.152193         1.87440        0.320143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83697371     iterations=    16 aa     0.697410         1.78591         1.78647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00072268     iterations=     9 aa      1.37623        0.368613        -1.31653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83697371     iterations=     8 aa     0.395062         2.00750         2.00831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07907698     iterations=    14 aa      2.26005        0.321263        -1.61627    
guidesymopt> BEST orientation guidesym value     -20.80559175     for aa     0.3180353659        -1.028001236         1.979190761     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1392546     RMS=    0.6767231343E-02
guidesymcheck> mean and sd:         0.4147730738        0.3102518565 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5422324367        1.5422324367       -3.0620355694
guidesymcheck> mean and sd:         0.4195340755        0.3195468684 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31997 E=    -120.151500746622     steps=   72 RMS= 0.49802E-02 Markov E=    -120.139254567827     t=     1943.3
guidesymopt> initial guidesym value for identity orientation=    -19.80503886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85597314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32308965     iterations=     8 aa    -0.614013        -2.54542        -1.04030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85597314     iterations=    10 aa     0.536189        -1.08145         2.16528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37108453     iterations=    21 aa      2.36151        0.831813         1.24389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06925993     iterations=    15 aa     -1.52485         2.38878        -1.50879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32308965     iterations=    11 aa    -0.185417        -2.53183       -0.922398    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85597314     iterations=    10 aa      2.34291        0.177957E-01   -0.895038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06925993     iterations=    22 aa     -1.52863        -1.53415        0.167922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77781697     iterations=     9 aa     -2.67762        0.518800        0.673962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64231178     iterations=    11 aa     -1.13342         1.35331       -0.905318    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32308965     iterations=    20 aa    -0.907575       -0.351025         1.91135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18238378     iterations=    22 aa      2.27090         2.19827       -0.321069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66884905     iterations=     6 aa      1.18256        -1.28706         1.00739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91202240     iterations=     8 aa     0.801499        -2.00760         2.31165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98914700     iterations=    11 aa      2.40762       -0.278286E-01    -1.69234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.39166416     iterations=    12 aa     -2.14808         1.00065       -0.507461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37108453     iterations=    17 aa     -1.23333        -2.19813        -1.26525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32308965     iterations=    12 aa    -0.332038        0.788895       -0.976952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06925993     iterations=    11 aa     -1.32590        -1.72796        0.315571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94102048     iterations=    11 aa      1.76143        -2.20229         1.17828    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85597314     iterations=    22 aa      2.23840        0.431897       -0.710745    
guidesymopt> BEST orientation guidesym value     -20.85597314     for aa    -0.8670856350       -0.4488495470       -0.6591845728     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1515007     RMS=    0.4980235795E-02
guidesymcheck> mean and sd:         0.3818844036        0.2802440395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4834533413        1.4834533413       -3.4366622628
guidesymcheck> mean and sd:         0.3930553907        0.2784736372 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31998 E=    -119.769335598365     steps=  165 RMS= 0.66717E-02 Markov E=    -120.151500746622     t=     1943.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      31999 E=    -120.062281467976     steps=  146 RMS= 0.77048E-02 Markov E=    -120.151500746622     t=     1943.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32000 E=    -120.424155599443     steps=   98 RMS= 0.71460E-02 Markov E=    -120.151500746622     t=     1943.6
guidesymopt> initial guidesym value for identity orientation=    -19.80333288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49652548    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49652548     iterations=    17 aa    -0.203437        -1.00128         1.00540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11847719     iterations=    15 aa     -1.15626        -1.92371        0.350665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84296604     iterations=     7 aa     0.427180        -2.54168        0.145719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06924269     iterations=    11 aa    -0.786737         2.20872       -0.719486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84296604     iterations=     9 aa    -0.883429        0.260185E-01     3.01038    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49641831     iterations=    12 aa     0.463643E-01     1.06744        -1.31908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79585956     iterations=     8 aa     0.559605         1.87343       -0.625193    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49652548     iterations=    10 aa     -1.14284        0.524602        -2.25351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01512159     iterations=     9 aa    -0.160731       -0.158754        -2.72244    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49641831     iterations=    15 aa     0.917284E-01     1.07521        -1.39403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03727056     iterations=    14 aa     -2.29222       -0.972504E-02    -1.13487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00069908     iterations=    17 aa     -1.36709         2.55411       -0.685523E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86946880     iterations=     8 aa    -0.704459        -1.35469         1.20316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03727056     iterations=    15 aa      1.28233       -0.102694        -1.87645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11847719     iterations=    10 aa     -1.17763        -1.90877        0.338155    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49641831     iterations=     9 aa    -0.177741        -2.28361       -0.843201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01512159     iterations=     6 aa     -1.36180         2.65085       -0.239444E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87954223     iterations=    13 aa      1.26230       -0.467633E-01     1.19883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11847719     iterations=    12 aa     -1.38384        -1.74830        0.211271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26678652     iterations=     5 aa     0.615858        -2.32988       -0.692859    
guidesymopt> BEST orientation guidesym value     -20.49652548     for aa     0.6831422137         2.101751365        0.4932423018     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4241556     RMS=    0.7145989992E-02
guidesymcheck> mean and sd:         0.4525151109        0.3386671563 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4484099018        0.3541803484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8528841737        2.9295733888       -3.1150243187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32001 E=    -120.424589377918     steps=   67 RMS= 0.78361E-02 Markov E=    -120.424155599443     t=     1943.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32002 E=    -120.365261943197     steps=  122 RMS= 0.72872E-02 Markov E=    -120.424589377918     t=     1943.7
guidesymopt> initial guidesym value for identity orientation=    -19.84162781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89173177    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89173177     iterations=     9 aa     -1.11231        0.475932        -2.18030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89173177     iterations=     9 aa     -1.01434       -0.141708        -1.21370    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99355553     iterations=    17 aa      1.36526       -0.694779         1.68658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12901068     iterations=    10 aa      2.45243        0.441626        0.680014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98426501     iterations=    11 aa     0.105509       -0.106724        0.500579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75186482     iterations=    11 aa     0.743430E-01    0.681267        0.351565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07629433     iterations=     8 aa     -1.15903       -0.577641        -1.57253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61784611     iterations=     5 aa     -1.19812        0.886505        0.667763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69481661     iterations=     8 aa     -1.60449        -1.48133        0.977214    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89173177     iterations=    18 aa     -1.05673         2.29746         1.22193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81741175     iterations=    10 aa    -0.168630        0.768873        0.505747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11974634     iterations=     7 aa      1.27534       -0.189541        -1.96774    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89173177     iterations=    11 aa     -1.11246        0.465888        -2.16699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06886155     iterations=    14 aa      2.10758        0.643185        -1.51824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73418538     iterations=    11 aa    -0.112784       -0.708690        -2.44477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80668176     iterations=     7 aa      1.58923       -0.849700       -0.413756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10820240     iterations=    11 aa     0.778761        0.461032       -0.265936    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89173177     iterations=    12 aa      1.74434         1.32542       -0.169540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25758735     iterations=    13 aa      1.34944        -1.68809       -0.208317E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25758735     iterations=    15 aa     -1.06885        0.121019         1.39669    
guidesymopt> BEST orientation guidesym value     -20.89173177     for aa     -1.014338165       -0.1417080359        -1.213695099     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3652619     RMS=    0.7287241671E-02
guidesymcheck> mean and sd:         0.3723581405        0.2830363055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.2566371193        1.2566371193       -3.2891930720
guidesymcheck> mean and sd:         0.4134612459        0.3631019488 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5332604600        1.9402559414       -2.7511676444
      38        1.7170873515        2.6269696365       -3.8132462017
guidesymcheck> suggest replacing atom       38 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32003 E=     -119.4963205819 steps=   95 RMS= 0.43005E-02                               t=     1943.8
guidesymcheck> suggest replacing atom       40 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32004 E=     -119.3921947893 steps=   57 RMS= 0.63231E-02                               t=     1943.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32005 E=    -119.649000104304     steps=  130 RMS= 0.72948E-02 Markov E=    -120.365261943197     t=     1943.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32006 E=    -120.021137890882     steps=   76 RMS= 0.73583E-02 Markov E=    -120.365261943197     t=     1943.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32007 E=    -120.148143660284     steps=  109 RMS= 0.72246E-02 Markov E=    -120.365261943197     t=     1944.0
guidesymopt> initial guidesym value for identity orientation=    -19.80231980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42097755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67229964     iterations=    13 aa    -0.159416        -1.35792       -0.294322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80056532     iterations=    15 aa     -1.93582         1.26314       -0.886972E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91906284     iterations=     8 aa     -2.03515         1.30458         1.53922    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47762787     iterations=    10 aa    -0.412262         2.37125         1.03684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94150239     iterations=    15 aa     0.691657         1.17920         1.62247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88807382     iterations=     9 aa     -1.73910       -0.739818        -1.30660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80502311     iterations=     7 aa      2.08888         2.05346        -1.19611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42097755     iterations=     8 aa     -1.84225       -0.568353       -0.377767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02672112     iterations=    16 aa     -1.25639        -2.58306        -1.08682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94150239     iterations=    11 aa     0.386934        -2.61290         1.79449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20911627     iterations=    15 aa     -2.22878       -0.333603       -0.795869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98441983     iterations=     6 aa      1.19130        -2.45620        -1.49191    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47762787     iterations=    11 aa      1.91848        -2.03231        -1.45163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17304340     iterations=    10 aa      2.28337        0.597248         1.17125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85746112     iterations=     8 aa    -0.143580E-01   -0.216200        -1.62955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17304340     iterations=    10 aa      2.23825       -0.364327E-01    0.896094    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47762787     iterations=    10 aa      1.75051         1.31070       -0.138518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17304340     iterations=     7 aa    -0.625892        0.837919       -0.257275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93827923     iterations=    10 aa    -0.848293       -0.659553E-01   -0.435738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20911627     iterations=     8 aa     -2.09623         1.75863        -1.49778    
guidesymopt> BEST orientation guidesym value     -20.47762787     for aa    -0.4122615088         2.371254229         1.036842597     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1481437     RMS=    0.7224591888E-02
guidesymcheck> mean and sd:         0.4512180585        0.3579486818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1727206326        2.1727206326       -3.3557226512
guidesymcheck> mean and sd:         0.4285709400        0.2870320390 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32008 E=    -119.753282971025     steps=   63 RMS= 0.76895E-02 Markov E=    -120.148143660284     t=     1944.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32009 E=    -119.682208401675     steps=   99 RMS= 0.64351E-02 Markov E=    -120.148143660284     t=     1944.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32010 E=    -120.573450213374     steps=   97 RMS= 0.51737E-02 Markov E=    -120.148143660284     t=     1944.2
guidesymopt> initial guidesym value for identity orientation=    -19.61033120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.68460180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.79436359     iterations=    16 aa     -1.30396        -1.18948         1.45997    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.79847728     iterations=     9 aa    -0.652848         1.14853         2.74607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.50249597     iterations=    12 aa      1.24487        0.457952        -1.48711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68460180     iterations=    10 aa     -1.42976         2.81799       -0.100132    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.84058270     iterations=     8 aa    -0.594579        0.963721       -0.220382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47439376     iterations=     8 aa     0.474596        0.504784E-01   -0.531044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64779796     iterations=     9 aa     0.140011        -1.58633        0.151567    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58009807     iterations=    13 aa      2.32384       -0.721984        -1.12520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.38782613     iterations=     8 aa      2.45961       -0.213730         1.68728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58009807     iterations=    10 aa     -1.07261         2.30256         1.27536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89113488     iterations=     7 aa      1.69666         1.96956        -1.55038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06307005     iterations=    14 aa      1.16405        -1.10863        -2.25513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67288437     iterations=    11 aa     -2.69867        -1.10558        -1.27617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06307005     iterations=    15 aa    -0.392188         1.49230         2.10498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.37963138     iterations=     7 aa     0.167982        0.864022        0.568127E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54196341     iterations=    11 aa     -2.11793       -0.404158        0.628401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89113488     iterations=    18 aa     0.222875         2.22020        -1.00432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59645832     iterations=    15 aa     -1.59817       -0.711155       -0.921048    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58009807     iterations=    11 aa     -1.08789        0.963699E-01    -1.54699    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58009807     iterations=    22 aa      1.19848         1.82003        0.261326    
guidesymopt> BEST orientation guidesym value     -20.58009807     for aa      2.323837084       -0.7219841031        -1.125202976     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5734502     RMS=    0.5173745151E-02
guidesymcheck> mean and sd:         0.4092218418        0.3171011623 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6002598251        1.6002598251       -3.9039047490
guidesymcheck> mean and sd:         0.4190822868        0.3214084378 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32011 E=    -118.485274229730     steps=  118 RMS= 0.64782E-02 Markov E=    -120.573450213374     t=     1944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32012 E=    -120.025338631965     steps=  104 RMS= 0.67370E-02 Markov E=    -120.573450213374     t=     1944.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32013 E=    -119.338331294562     steps=  182 RMS= 0.63310E-02 Markov E=    -120.573450213374     t=     1944.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32014 E=    -119.277600685038     steps=   78 RMS= 0.73054E-02 Markov E=    -120.573450213374     t=     1944.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32015 E=    -119.622170324607     steps=   69 RMS= 0.73422E-02 Markov E=    -120.573450213374     t=     1944.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32016 E=    -120.148767889719     steps=   94 RMS= 0.56077E-02 Markov E=    -120.573450213374     t=     1944.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32017 E=    -119.570963530844     steps=  102 RMS= 0.61265E-02 Markov E=    -120.573450213374     t=     1944.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32018 E=    -119.538238323877     steps=  107 RMS= 0.53767E-02 Markov E=    -120.573450213374     t=     1944.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32019 E=    -119.495088450110     steps=  140 RMS= 0.61576E-02 Markov E=    -120.573450213374     t=     1944.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32020 E=    -119.275825328168     steps=  135 RMS= 0.74796E-02 Markov E=    -120.573450213374     t=     1944.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32021 E=    -120.556453275005     steps=   86 RMS= 0.67844E-02 Markov E=    -120.573450213374     t=     1945.0
guidesymopt> initial guidesym value for identity orientation=    -19.58919798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.65795031    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.81887482     iterations=    13 aa     0.925172       -0.577147        0.481251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80182177     iterations=     7 aa     0.523771E-01    -1.21397        0.635869    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.81887482     iterations=     8 aa     0.704773       -0.816674       -0.608664E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79874505     iterations=    10 aa     -1.55140        0.975549E-01    0.277590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79874505     iterations=    12 aa     -1.48737        0.430048       -0.684567E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79202031     iterations=    10 aa    -0.880156         1.36601         1.32626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75698501     iterations=     8 aa     0.412839        -1.34547        0.888826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66799393     iterations=    15 aa    -0.805641         1.62682        0.557394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80182177     iterations=     6 aa     -1.54242        0.584291E-01    -2.18767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50989263     iterations=    17 aa     0.197120       -0.146051       -0.968103    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -19.90240968     iterations=    12 aa      2.21913       -0.273253        0.924139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65795031     iterations=    13 aa    -0.135551E-01    0.826941E-01     2.14667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66396045     iterations=     8 aa     0.306793        -2.31094       -0.241660    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -19.90183231     iterations=    23 aa    -0.600498        -2.06350        0.424272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71944758     iterations=    18 aa     -1.60319        -1.22794        0.570592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.33813122     iterations=     9 aa     -2.58471       -0.131583        -1.75009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49325323     iterations=     7 aa    -0.693361       -0.540970        -2.40728    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -19.90240968     iterations=     9 aa      1.97894       -0.838798        0.612789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66799393     iterations=    10 aa     0.799556        -1.17019        0.883306    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61073385     iterations=    16 aa     -1.09409        0.299835        -1.86788    
guidesymopt> BEST orientation guidesym value     -20.61073385     for aa     -1.094091524        0.2998346377        -1.867875068     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5564533     RMS=    0.6784424866E-02
guidesymcheck> mean and sd:         0.4090023803        0.3166880333 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4053708225        0.3184152838 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.3813234137        1.7227042611       -3.5332870196
      34        1.4532210444        2.6968872258       -3.8964749668
guidesymcheck> suggest replacing atom       34 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32022 E=     -120.0595445026 steps=   82 RMS= 0.61605E-02                               t=     1945.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32023 E=     -119.7417882029 steps=   71 RMS= 0.54777E-02                               t=     1945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32024 E=    -118.887916238576     steps=  172 RMS= 0.57178E-02 Markov E=    -120.556453275005     t=     1945.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32025 E=    -119.205096161880     steps=   85 RMS= 0.78616E-02 Markov E=    -120.556453275005     t=     1945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32026 E=    -119.197365164181     steps=   79 RMS= 0.70724E-02 Markov E=    -120.556453275005     t=     1945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32027 E=    -119.696431726033     steps=  121 RMS= 0.56896E-02 Markov E=    -120.556453275005     t=     1945.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32028 E=    -119.142727346161     steps=  147 RMS= 0.68128E-02 Markov E=    -120.556453275005     t=     1945.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32029 E=    -120.090214004637     steps=  106 RMS= 0.59837E-02 Markov E=    -120.556453275005     t=     1945.5
guidesymopt> initial guidesym value for identity orientation=    -19.62920123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25210726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66276497     iterations=    13 aa     0.413917E-01     1.66266        -1.21803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25210726     iterations=     8 aa     0.437332        -2.23712         1.46833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97849263     iterations=    14 aa     0.666855        0.739408       -0.965686E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70758428     iterations=    11 aa    -0.611271        0.378508        0.116195E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67963184     iterations=     8 aa     0.545308E-01   -0.511383E-01    -2.97493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.41173244     iterations=    12 aa     -1.90944         1.61257       -0.706350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67963184     iterations=    13 aa      2.63956         1.79341        0.109786E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09897575     iterations=     9 aa     -1.53521        -2.07180        -1.48518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95058983     iterations=     9 aa     0.815128         2.13756        0.885740    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73167327     iterations=    17 aa      1.66679        -1.91470       -0.197986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66185022     iterations=    14 aa      1.53931        0.507748        0.814071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67963184     iterations=    22 aa      1.13922        -2.90784        0.731635E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97849263     iterations=    15 aa     0.268357        -2.27902        0.892825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09897575     iterations=    18 aa      2.26701        0.228241         1.04467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64532444     iterations=    14 aa     0.485687       -0.273109        0.224379E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09897575     iterations=     9 aa      1.55149        -1.39401        0.861014E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.50726785     iterations=    10 aa     0.159048E-01    -1.39211        -2.18687    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67351500     iterations=    12 aa    -0.458599       -0.846975        0.570624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09897575     iterations=    11 aa      2.22740         1.05907         1.36507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09897575     iterations=    28 aa     0.826028        -1.94766       -0.443161    
guidesymopt> BEST orientation guidesym value     -20.67351500     for aa    -0.4585989086       -0.8469746818        0.5706238161     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0902140     RMS=    0.5983720692E-02
guidesymcheck> mean and sd:         0.3928847041        0.2852591945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4322307342        0.4003215630 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.0212763842        2.9272661979       -3.3119724671
      38        2.1324749607        2.8249164871       -3.3159816410
guidesymcheck> suggest replacing atom       38 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32030 E=     -119.4889034111 steps=   63 RMS= 0.73199E-02                               t=     1945.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32031 E=     -119.5993391946 steps=   76 RMS= 0.54467E-02                               t=     1945.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32032 E=    -119.134474263120     steps=   91 RMS= 0.76686E-02 Markov E=    -120.090214004637     t=     1945.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32033 E=    -119.368868965475     steps=   86 RMS= 0.77714E-02 Markov E=    -120.090214004637     t=     1945.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32034 E=    -119.963016224358     steps=  100 RMS= 0.67360E-02 Markov E=    -120.090214004637     t=     1945.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32035 E=    -120.089267338850     steps=   61 RMS= 0.75382E-02 Markov E=    -120.090214004637     t=     1945.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32036 E=    -120.636084078567     steps=   82 RMS= 0.73027E-02 Markov E=    -120.089267338850     t=     1945.9
guidesymopt> initial guidesym value for identity orientation=    -19.67683334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.68580646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.57148995     iterations=     9 aa     -2.11018         1.57093       -0.332877    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.93689458     iterations=     8 aa     0.457432        -2.34751        0.998924    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56747478     iterations=    11 aa      2.19666        0.564012       -0.550015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73366600     iterations=     9 aa    -0.298256        0.581722       -0.921288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57148995     iterations=     8 aa     0.444443        0.472080         1.92263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68580646     iterations=    10 aa     0.855347E-02   -0.325141E-01   -0.104397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01510090     iterations=    14 aa      1.52882        -1.24001        0.293667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93689458     iterations=     6 aa      1.01496        -2.29214         1.19123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.42857841     iterations=    10 aa    -0.276073        -1.59831         1.43778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53442768     iterations=    21 aa    -0.126576E-01    -2.54670        -2.06161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88392091     iterations=    14 aa     0.191600        -2.21599       -0.957971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01510090     iterations=    27 aa     -1.40645       -0.900891         2.47065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58344597     iterations=    14 aa     -1.59713         2.49318        0.484837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01510090     iterations=    22 aa    -0.329455        -2.09269        -1.04415    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56747478     iterations=    11 aa      1.37238         1.73925        0.163610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84238844     iterations=    12 aa     -1.22256        -1.39866        0.315725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73366600     iterations=    10 aa    -0.523319        0.350708        0.572463E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01510090     iterations=    17 aa    -0.541855        -2.09189        -1.15622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55577345     iterations=    12 aa     0.225193E-01    -1.94254        -1.83085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.56418504     iterations=    10 aa     0.353053         2.33991        -1.66960    
guidesymopt> BEST orientation guidesym value     -20.56747478     for aa      1.372378788         1.739251303        0.1636101079     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6360841     RMS=    0.7302664646E-02
guidesymcheck> mean and sd:         0.4153242019        0.3260948310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5542546712        1.5542546712       -3.2788929820
guidesymcheck> mean and sd:         0.4188573146        0.3104716645 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32037 E=    -120.637494120419     steps=   65 RMS= 0.46003E-02 Markov E=    -120.636084078567     t=     1946.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32038 E=    -120.258373768804     steps=   67 RMS= 0.63328E-02 Markov E=    -120.637494120419     t=     1946.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32039 E=    -119.081037096778     steps=  116 RMS= 0.52720E-02 Markov E=    -120.637494120419     t=     1946.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32040 E=    -120.164776509215     steps=   92 RMS= 0.57781E-02 Markov E=    -120.637494120419     t=     1946.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32041 E=    -120.636859836353     steps=   54 RMS= 0.71583E-02 Markov E=    -120.637494120419     t=     1946.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32042 E=    -119.401021600300     steps=   96 RMS= 0.74203E-02 Markov E=    -120.636859836353     t=     1946.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32043 E=    -120.462331066906     steps=   53 RMS= 0.76895E-02 Markov E=    -120.636859836353     t=     1946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32044 E=    -119.996596038685     steps=  149 RMS= 0.73841E-02 Markov E=    -120.636859836353     t=     1946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32045 E=    -120.637105207818     steps=   58 RMS= 0.61738E-02 Markov E=    -120.636859836353     t=     1946.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32046 E=    -120.201750396927     steps=   51 RMS= 0.70042E-02 Markov E=    -120.637105207818     t=     1946.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32047 E=    -119.625557531688     steps=   62 RMS= 0.73561E-02 Markov E=    -120.637105207818     t=     1946.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32048 E=    -120.311581568451     steps=   56 RMS= 0.71688E-02 Markov E=    -120.637105207818     t=     1946.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32049 E=    -119.957052823358     steps=   91 RMS= 0.53281E-02 Markov E=    -120.637105207818     t=     1946.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32050 E=    -119.298463186491     steps=  106 RMS= 0.72135E-02 Markov E=    -120.637105207818     t=     1946.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32051 E=    -119.709742763645     steps=  132 RMS= 0.75031E-02 Markov E=    -120.637105207818     t=     1946.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32052 E=    -120.519729397111     steps=   77 RMS= 0.74778E-02 Markov E=    -120.637105207818     t=     1946.7
guidesymopt> initial guidesym value for identity orientation=    -19.44795382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00171381    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00171381     iterations=    11 aa     0.834055        0.363629       -0.796044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84950904     iterations=    13 aa      2.34485       -0.834761        0.279648    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.00171381     iterations=    15 aa      2.57855        -1.53489         1.39284    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57817389     iterations=     9 aa     0.499963        -2.99887        0.608091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65094977     iterations=     9 aa    -0.122975        0.260396        -1.67896    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49122618     iterations=    12 aa     -1.06078        0.404109E-01    -1.41570    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87616748     iterations=    13 aa    -0.160733        -1.08623        -1.37494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74489851     iterations=    15 aa    -0.939999         1.25111       -0.719636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03132078     iterations=    12 aa     -1.22610        0.563832        0.862107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03132078     iterations=    12 aa     -2.03398        -1.46885        -1.90600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29892001     iterations=    21 aa    -0.369419        0.949863       -0.768920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00171381     iterations=    17 aa    -0.935392        -2.07804        0.328813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87373918     iterations=    13 aa      1.69645       -0.270400E-01   -0.146507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53129639     iterations=     8 aa     0.169313        0.467136E-01     3.10378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00171381     iterations=    17 aa    -0.302439         1.00412         1.89456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00171381     iterations=    16 aa     0.174775        0.909773         1.01160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57817389     iterations=    11 aa     0.404121       -0.503293E-01   -0.776513    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49122618     iterations=    13 aa      1.00382        -3.00772        -1.52156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64777688     iterations=    13 aa     0.309817       -0.317369       -0.104933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81242211     iterations=    21 aa     0.751936       -0.697123       -0.228617E-01
guidesymopt> BEST orientation guidesym value     -20.49122618     for aa     -1.060781915        0.4041090121E-01    -1.415703241     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5197294     RMS=    0.7477775737E-02
guidesymcheck> mean and sd:         0.4552375307        0.3598629376 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4389659812        0.3348432912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5291529748        2.9010484282       -3.5625181229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32053 E=    -120.006788215032     steps=  163 RMS= 0.73966E-02 Markov E=    -120.519729397111     t=     1946.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32054 E=    -120.571368089258     steps=   82 RMS= 0.63549E-02 Markov E=    -120.519729397111     t=     1946.9
guidesymopt> initial guidesym value for identity orientation=    -19.54107997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96131523    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23162155     iterations=    26 aa     0.296728         1.14218        -1.91336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92114025     iterations=    12 aa     0.645448        -1.02713       -0.368025    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66535983     iterations=     8 aa      1.42417         2.73709        0.301682    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23162155     iterations=    16 aa     -1.12920       -0.535066         2.17468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19502337     iterations=    21 aa     -2.38320       -0.199909       -0.712261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19502337     iterations=     9 aa     0.798166        0.367063       -0.671526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97026072     iterations=    12 aa    -0.504064        0.508929E-01    -2.41979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95899959     iterations=     8 aa      1.56203        0.896356        -1.56520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90450984     iterations=     8 aa     0.148787         2.11351       -0.542719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15810619     iterations=    15 aa      2.01517       -0.726036        0.327017    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59820829     iterations=    14 aa      1.33612        -2.74234        -1.58190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91380339     iterations=    10 aa      1.19066        0.180335         1.95860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83093429     iterations=    11 aa     -1.71673        0.897462       -0.760767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95699224     iterations=    13 aa    -0.603910         3.15948        -1.67549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81961209     iterations=     8 aa     -1.79214       -0.175216        0.369558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91380339     iterations=    22 aa     0.269257E-01    -1.05603        -1.11047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05061205     iterations=    17 aa     -1.92714        0.831567        -1.40261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80605924     iterations=     6 aa     -1.46932       -0.380882E-01    0.222656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23162155     iterations=     9 aa      2.30946        0.791525         1.16763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95699224     iterations=    11 aa      1.04082        0.327031       -0.678456    
guidesymopt> BEST orientation guidesym value     -20.59820829     for aa      1.336120820        -2.742335973        -1.581902484     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5713681     RMS=    0.6354870471E-02
guidesymcheck> mean and sd:         0.4494706306        0.3300876313 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6329462851        1.6329462851       -3.8210213655
guidesymcheck> mean and sd:         0.4442767353        0.3020103060 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32055 E=    -120.154288056053     steps=   61 RMS= 0.67170E-02 Markov E=    -120.571368089258     t=     1947.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32056 E=    -119.080638628009     steps=  134 RMS= 0.74570E-02 Markov E=    -120.571368089258     t=     1947.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32057 E=    -120.304917580477     steps=   73 RMS= 0.72935E-02 Markov E=    -120.571368089258     t=     1947.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32058 E=    -120.730699276189     steps=   59 RMS= 0.71701E-02 Markov E=    -120.571368089258     t=     1947.2
guidesymopt> initial guidesym value for identity orientation=    -19.60765625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.74260348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.88892476     iterations=     9 aa      1.38111        0.743105         2.19702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.88892476     iterations=    15 aa      2.07258         1.67943        -1.82935    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.04420096     iterations=    23 aa      1.44219       -0.433706        -1.50712    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.07344829     iterations=    13 aa     0.151351        -1.98973         2.29545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77764386     iterations=     7 aa    -0.130988         2.55280       -0.993507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04420096     iterations=     9 aa     0.370059         1.38281         1.16421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94817987     iterations=    13 aa    -0.321928         1.69692        0.236175    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55606839     iterations=    10 aa      2.33341       -0.639269E-01   -0.869811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84167278     iterations=    12 aa     -1.52503        0.158527         1.26050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15522465     iterations=    10 aa     -1.07106        -2.35220        -1.27892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07344829     iterations=    13 aa     -1.27344       -0.706597        0.598386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57902705     iterations=     9 aa     0.261807       -0.547071        -1.74842    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04420096     iterations=    13 aa    -0.406887         1.60604         1.96533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88892476     iterations=    10 aa    -0.791833         1.79761       -0.461135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.46934906     iterations=     9 aa     -2.19301        0.433302E-01   -0.201202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15522465     iterations=    12 aa      1.34536        -1.73896       -0.225837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80348823     iterations=    17 aa     0.432529         1.46240         1.95521    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55606839     iterations=    10 aa      2.01809        -1.86920        -1.42335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99160096     iterations=    10 aa    -0.831673        -2.20995       -0.787943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97617054     iterations=    12 aa    -0.646140         1.23919       -0.736141    
guidesymopt> BEST orientation guidesym value     -20.55606839     for aa      2.333406532       -0.6392690979E-01   -0.8698110846     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7306993     RMS=    0.7170075320E-02
guidesymcheck> mean and sd:         0.4659394306        0.3059969141 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4771467228        0.3188881998 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32059 E=    -119.759849109980     steps=   93 RMS= 0.72814E-02 Markov E=    -120.730699276189     t=     1947.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32060 E=    -120.167031530252     steps=   74 RMS= 0.78412E-02 Markov E=    -120.730699276189     t=     1947.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32061 E=    -119.635051574925     steps=   80 RMS= 0.68720E-02 Markov E=    -120.730699276189     t=     1947.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32062 E=    -120.313318163083     steps=   83 RMS= 0.61935E-02 Markov E=    -120.730699276189     t=     1947.4
guidesymopt> initial guidesym value for identity orientation=    -19.68106972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61008510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05458005     iterations=    10 aa     0.286516E-01   -0.992052        -1.87968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03093381     iterations=     8 aa      1.48934       -0.985631        -1.07510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03472116     iterations=    11 aa    -0.413949       -0.592936        0.907813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03472116     iterations=    16 aa    -0.424749       -0.582464        0.868441    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61008510     iterations=     9 aa     -1.13777       -0.767205E-01    -1.34951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89531859     iterations=    10 aa     0.769860E-01    -1.26425        -1.18593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05458005     iterations=    13 aa     -1.70817        -2.18774         1.22975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10561523     iterations=    12 aa      2.15709        0.184098        -1.93147    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61008510     iterations=    12 aa     -1.21293        0.317474        -1.91356    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61008510     iterations=    18 aa     -1.21236        0.659803        -2.32002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96793556     iterations=    14 aa     0.312109       -0.400003E-01    -1.53345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38409504     iterations=    18 aa     -1.46484        -1.81070       -0.803429E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03472116     iterations=    17 aa    -0.551578       -0.432317        0.340039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34723345     iterations=    21 aa     0.819069        -2.08617       -0.544519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03472116     iterations=     7 aa      2.38559        -1.06546       -0.748323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05458005     iterations=     9 aa     0.264738         2.58008        -1.05302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99351747     iterations=     8 aa     -1.56550       -0.464971        -2.64600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93236969     iterations=     8 aa      1.87530         1.88958        -1.24345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89531859     iterations=    10 aa     -2.11252        0.650621E-01     1.01697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01474483     iterations=    10 aa     0.760863         1.41216        -1.61307    
guidesymopt> BEST orientation guidesym value     -20.61008510     for aa     -1.213986691        0.6384953615        -2.296738767     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3133182     RMS=    0.6193547310E-02
guidesymcheck> mean and sd:         0.4653437145        0.3752506427 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8625001701        1.8625001701       -3.4593726719
guidesymcheck> mean and sd:         0.4706580436        0.3665838255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8913470453        3.1355135812       -3.5942405527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32063 E=    -119.974696059584     steps=   73 RMS= 0.43308E-02 Markov E=    -120.313318163083     t=     1947.5
guidesymopt> initial guidesym value for identity orientation=    -19.70838023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30433149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99732029     iterations=    12 aa     -2.15913       -0.224114         1.19389    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31565640     iterations=    18 aa      1.22317       -0.149256        -1.49834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88895266     iterations=     8 aa     -2.29554        -1.94480        0.275126    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31565640     iterations=    23 aa     0.423822         1.05870        0.833638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30433149     iterations=    11 aa      1.04168       -0.514871        -2.60707    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60695628     iterations=     9 aa     0.265320E-01     2.20887        0.871767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30433149     iterations=     9 aa     0.969058       -0.216800E-01    -1.82503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37901831     iterations=    15 aa    -0.534007        0.781499       -0.468985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98527953     iterations=    11 aa     -1.02594        -1.78539        -1.77220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07997816     iterations=    13 aa      1.33490       -0.678057E-01   -0.564934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01050780     iterations=    11 aa     0.577430       -0.691636       -0.666366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01050780     iterations=     8 aa     -2.06430        0.921723        0.104674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02460930     iterations=    12 aa      1.22084        -1.65714        -1.80180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31565640     iterations=    14 aa      2.10747        -1.83987         1.70653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96275702     iterations=    10 aa     0.581817         2.39652        -1.19713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04842045     iterations=     8 aa      1.21945         1.28593        -1.97339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04780025     iterations=     8 aa     -1.20044       -0.950533        0.778386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37901831     iterations=    14 aa     0.521247E-01     1.06606        -1.65430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37901831     iterations=     9 aa      1.55831        -1.56089       -0.762202E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30433149     iterations=    14 aa     -1.77651         2.62231        -1.30534    
guidesymopt> BEST orientation guidesym value     -20.60695628     for aa     0.2653204044E-01     2.208868410        0.8717668808     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9746961     RMS=    0.4330838754E-02
guidesymcheck> mean and sd:         0.5090368175        0.4615664257 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      38        1.8977532316        1.8977532316       -3.4322007357
       6        2.1545763457        2.1545763457       -3.3818372553
      34        2.1958174392        2.1958174392       -3.5953241555
guidesymcheck> suggest replacing atom       34 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32064 E=     -119.7738880723 steps=   63 RMS= 0.77894E-02                               t=     1947.5
guidesymcheck> suggest replacing atom       38 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32065 E=     -119.2493013575 steps=   63 RMS= 0.71378E-02                               t=     1947.6
guidesymcheck> mean and sd:         0.4789071216        0.3931474348 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32066 E=    -120.284148790250     steps=  123 RMS= 0.76408E-02 Markov E=    -119.974696059584     t=     1947.6
guidesymopt> initial guidesym value for identity orientation=    -19.94240126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09498000    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09498000     iterations=    10 aa    -0.832849E-01    0.517994E-01    -1.85125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87446837     iterations=    11 aa     -2.35134       -0.625066         1.58721    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30562072     iterations=    14 aa     0.980689         2.25664         1.25055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98770453     iterations=     8 aa     0.286153       -0.426089        0.713877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14013966     iterations=    12 aa     -1.62644       -0.898910         2.72905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60881731     iterations=     5 aa      1.58889        0.367413        -2.10746    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49698179     iterations=    16 aa     0.629943         1.10164        -2.55542    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01063662     iterations=    22 aa     -2.78020         1.37710         1.59918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47172922     iterations=     9 aa      1.27162       -0.360610E-01    -1.14974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09425984     iterations=    10 aa     -2.49869        0.236240        0.621845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14013966     iterations=    12 aa     -1.59252       -0.481648         2.43875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51573710     iterations=     7 aa     -1.35456       -0.215773        -1.16875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39151812     iterations=    14 aa     0.903047        0.203507        -1.43431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49698179     iterations=    28 aa     -1.37190        -2.33608        -1.31327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14013966     iterations=    17 aa    -0.234665         1.17611       -0.370990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26961441     iterations=    11 aa    -0.817024E-01     1.04226         1.50685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73040809     iterations=     9 aa     0.285238        0.313480       -0.351651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73040809     iterations=     9 aa     -2.53770        -1.11911       -0.332989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30074413     iterations=    12 aa    -0.358485        0.872359        -1.84320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72575912     iterations=     8 aa     0.178803        -1.50555       -0.375437    
guidesymopt> BEST orientation guidesym value     -21.01063662     for aa     -2.780204262         1.377098833         1.599182815     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2841488     RMS=    0.7640764982E-02
guidesymcheck> mean and sd:         0.4674838437        0.3654109923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2239703670        2.2239703670       -3.6017870368
guidesymcheck> mean and sd:         0.4783239553        0.3517324258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5915163828        2.1401172703       -3.4921611755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32067 E=    -119.898417746140     steps=  119 RMS= 0.75826E-02 Markov E=    -120.284148790250     t=     1947.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32068 E=    -119.017175860981     steps=  116 RMS= 0.70970E-02 Markov E=    -120.284148790250     t=     1947.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32069 E=    -119.062878605627     steps=  127 RMS= 0.58532E-02 Markov E=    -120.284148790250     t=     1947.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32070 E=    -119.678465578075     steps=  104 RMS= 0.40379E-02 Markov E=    -120.284148790250     t=     1948.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32071 E=    -120.240329729216     steps=  139 RMS= 0.79600E-02 Markov E=    -120.284148790250     t=     1948.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32072 E=    -118.921723551446     steps=  115 RMS= 0.76332E-02 Markov E=    -120.284148790250     t=     1948.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32073 E=    -119.372262918756     steps=   91 RMS= 0.78555E-02 Markov E=    -120.284148790250     t=     1948.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32074 E=    -120.284413458713     steps=   76 RMS= 0.79606E-02 Markov E=    -120.284148790250     t=     1948.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32075 E=    -119.508107884788     steps=   88 RMS= 0.60860E-02 Markov E=    -120.284413458713     t=     1948.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32076 E=    -119.277776208413     steps=  115 RMS= 0.70930E-02 Markov E=    -120.284413458713     t=     1948.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32077 E=    -118.995626667593     steps=   88 RMS= 0.58862E-02 Markov E=    -120.284413458713     t=     1948.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32078 E=    -118.941572308486     steps=   78 RMS= 0.62200E-02 Markov E=    -120.284413458713     t=     1948.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32079 E=    -119.918553127771     steps=  117 RMS= 0.76846E-02 Markov E=    -120.284413458713     t=     1948.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32080 E=    -119.598533251274     steps=   95 RMS= 0.65318E-02 Markov E=    -120.284413458713     t=     1948.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32081 E=    -119.155237879713     steps=   78 RMS= 0.60806E-02 Markov E=    -120.284413458713     t=     1948.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32082 E=    -119.817057542376     steps=   67 RMS= 0.74488E-02 Markov E=    -120.284413458713     t=     1948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32083 E=    -119.152907273823     steps=   85 RMS= 0.47268E-02 Markov E=    -120.284413458713     t=     1948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32084 E=    -118.581097936952     steps=  103 RMS= 0.57407E-02 Markov E=    -120.284413458713     t=     1948.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32085 E=    -119.255674720553     steps=  136 RMS= 0.77646E-02 Markov E=    -120.284413458713     t=     1948.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32086 E=    -118.218395235746     steps=  125 RMS= 0.77895E-02 Markov E=    -120.284413458713     t=     1948.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32087 E=    -118.618210157389     steps=   97 RMS= 0.64138E-02 Markov E=    -120.284413458713     t=     1949.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32088 E=    -120.285824920975     steps=  133 RMS= 0.67535E-02 Markov E=    -120.284413458713     t=     1949.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32089 E=    -120.285021078430     steps=   56 RMS= 0.73814E-02 Markov E=    -120.285824920975     t=     1949.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32090 E=    -119.491874845730     steps=  108 RMS= 0.57987E-02 Markov E=    -120.285021078430     t=     1949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32091 E=    -119.661877546738     steps=   67 RMS= 0.78021E-02 Markov E=    -120.285021078430     t=     1949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32092 E=    -118.993924094490     steps=  148 RMS= 0.73355E-02 Markov E=    -120.285021078430     t=     1949.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32093 E=    -119.234723825038     steps=  133 RMS= 0.64854E-02 Markov E=    -120.285021078430     t=     1949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32094 E=    -120.285858731186     steps=   57 RMS= 0.74140E-02 Markov E=    -120.285021078430     t=     1949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32095 E=    -118.873611483472     steps=  144 RMS= 0.54768E-02 Markov E=    -120.285858731186     t=     1949.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32096 E=    -120.368288219528     steps=   96 RMS= 0.73832E-02 Markov E=    -120.285858731186     t=     1949.5
guidesymopt> initial guidesym value for identity orientation=    -20.14853321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52821173    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36746772     iterations=    10 aa     -2.25063       -0.654421       -0.752557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34136144     iterations=    13 aa     -1.80743        0.590648       -0.907852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52821173     iterations=    15 aa     0.510498        -1.13818         2.20088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25420848     iterations=     7 aa     -1.61580        0.812834E-01    0.758037E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11223986     iterations=    12 aa      1.72805        -1.57188       -0.847671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38257804     iterations=    16 aa     -1.26073       -0.226995         2.05650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06319509     iterations=    13 aa     -2.76682        0.918905        0.100403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36746772     iterations=    17 aa     0.753546        0.549014       -0.679742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18923277     iterations=     9 aa      1.14045        0.594138       -0.602945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98439257     iterations=     7 aa     0.557002        -1.26017        -1.45222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11015671     iterations=    16 aa    -0.422867E-01     1.77318        0.148534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36746772     iterations=    14 aa    -0.506679        -2.19825        0.378262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05819277     iterations=     9 aa     0.101741       -0.787692        -2.28522    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.52821173     iterations=    17 aa    -0.648910       -0.734301        0.141892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22741381     iterations=    14 aa    -0.331506         1.17600       -0.398909    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18923277     iterations=     7 aa      1.51511        -1.86647         1.73863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38257804     iterations=    18 aa      2.36930        0.214212         1.18614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25420848     iterations=     9 aa      1.52463       -0.454088E-01    0.111120    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98033956     iterations=    11 aa    -0.427188       -0.135437E-01     2.70356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36399678     iterations=    12 aa     -2.03955         2.16218        -1.35951    
guidesymopt> BEST orientation guidesym value     -20.52821173     for aa     0.2677929964        -1.130438281         1.873378308     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3682882     RMS=    0.7383182526E-02
guidesymcheck> mean and sd:         0.5263730939        0.4772720255 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.3833973496        3.3833973496       -3.7928498120
guidesymcheck> mean and sd:         0.4791238260        0.3733578504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.3600218070        2.9798375705       -3.0774751262
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32097 E=    -119.999315585804     steps=   98 RMS= 0.75860E-02 Markov E=    -120.368288219528     t=     1949.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32098 E=    -119.027721508675     steps=  125 RMS= 0.70430E-02 Markov E=    -120.368288219528     t=     1949.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32099 E=    -119.750403806181     steps=   94 RMS= 0.72179E-02 Markov E=    -120.368288219528     t=     1949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32100 E=    -119.837673110692     steps=  108 RMS= 0.79526E-02 Markov E=    -120.368288219528     t=     1949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32101 E=    -120.369498613828     steps=   65 RMS= 0.63350E-02 Markov E=    -120.368288219528     t=     1949.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32102 E=    -119.687355725621     steps=   92 RMS= 0.74229E-02 Markov E=    -120.369498613828     t=     1949.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32103 E=    -120.374345548938     steps=   70 RMS= 0.58508E-02 Markov E=    -120.369498613828     t=     1950.0
guidesymopt> initial guidesym value for identity orientation=    -20.16072554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09566598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20385722     iterations=    13 aa     -2.02218        -1.11047       -0.935825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73849772     iterations=    11 aa    -0.632400         1.08981         2.71088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37702448     iterations=     7 aa    -0.364047E-02     1.58948         1.98344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97761148     iterations=     7 aa     -1.00102        0.527944        -1.11904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37702448     iterations=    17 aa     0.792269         1.08244        0.955436    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09566598     iterations=    16 aa      1.57327        -2.55329        -1.62289    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09566598     iterations=    10 aa     -1.05277         2.21987         1.28035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53881770     iterations=    17 aa     0.968071        -2.01512         1.47425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34302241     iterations=     6 aa      2.30783        0.102972         1.35173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11855106     iterations=     9 aa     0.507085         1.94801        -2.11413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09287630     iterations=    16 aa     -1.19691         2.43062        0.676731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27177339     iterations=    10 aa     0.297573       -0.722838       -0.122074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40508310     iterations=     8 aa    -0.713099        -1.24231        -2.48706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20385722     iterations=    15 aa     -1.90232        -1.25073       -0.854693    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09566598     iterations=    13 aa    -0.660511       -0.783854        0.763392E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45826466     iterations=     7 aa    -0.293048E-01     2.24864         1.91248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06174196     iterations=    10 aa     0.550691        0.130216        -3.00272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53881770     iterations=    20 aa     -2.10818        0.224477        -1.24533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40508310     iterations=    13 aa    -0.717417         2.05758       -0.656287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40508310     iterations=    14 aa     0.891473       -0.531048        0.254849    
guidesymopt> BEST orientation guidesym value     -21.09566598     for aa    -0.6605112691       -0.7838536687        0.7633915276E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3743455     RMS=    0.5850823325E-02
guidesymcheck> mean and sd:         0.4090160866        0.3366378919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.0176301630        2.0176301630       -3.2898932294
guidesymcheck> mean and sd:         0.4102332056        0.3514908161 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.0554469662        2.1004198395       -3.4670763612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32104 E=    -118.932849293676     steps=  145 RMS= 0.74862E-02 Markov E=    -120.374345548938     t=     1950.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32105 E=    -119.283744159476     steps=   91 RMS= 0.74529E-02 Markov E=    -120.374345548938     t=     1950.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32106 E=    -119.821547995323     steps=   97 RMS= 0.76926E-02 Markov E=    -120.374345548938     t=     1950.2
guidesymopt> initial guidesym value for identity orientation=    -20.08278966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14550932    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26299508     iterations=    10 aa      1.07759        -1.27574        -2.14953    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51117994     iterations=    13 aa      2.11470         1.20500        0.912088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36884166     iterations=    15 aa     -1.02243        -2.09700       -0.822261E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14550932     iterations=    12 aa    -0.996019       -0.337736       -0.907995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33915775     iterations=     9 aa     0.675302         1.63968        -1.00659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33915775     iterations=    13 aa      1.09400        -1.06741        0.825735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16225230     iterations=     8 aa     0.498648       -0.669030        0.277017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12988100     iterations=    16 aa     -1.61275        -1.35827         1.87710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12824056     iterations=     9 aa    -0.189623E-01    0.618393        -2.95206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25059696     iterations=    16 aa    -0.178945       -0.322502        -1.93691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56158929     iterations=     9 aa     -2.24941        0.162630        0.651641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51117994     iterations=    11 aa    -0.922144       -0.211513         1.13079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17224263     iterations=     6 aa     0.860770        -2.42393        -1.49778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85123166     iterations=    12 aa    -0.147099         1.06646         1.90811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36884166     iterations=    13 aa    -0.546149        -2.27069        0.135082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26406003     iterations=    10 aa      1.36475         1.25659       -0.961535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14791060     iterations=    11 aa    -0.339093        -2.22907        -2.51080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40636663     iterations=     7 aa      2.13528        0.389307E-01    -2.15592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56158929     iterations=    12 aa     0.316300         2.41291        -1.10120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06667001     iterations=     8 aa     0.369471        -2.70001       -0.802011E-01
guidesymopt> BEST orientation guidesym value     -21.14550932     for aa    -0.9960191622       -0.3377355661       -0.9079947277     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8215480     RMS=    0.7692606363E-02
guidesymcheck> mean and sd:         0.4355407048        0.3768522650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6043494460        1.6043494460       -3.3811871554
guidesymcheck> mean and sd:         0.4427524481        0.4374374072 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        2.1050116989        3.7093611449       -3.3811871554
      50        2.2240823337        3.2819201999       -3.1462593461
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32107 E=     -119.1270017971 steps=  103 RMS= 0.62677E-02                               t=     1950.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32108 E=     -119.5571489540 steps=   74 RMS= 0.64274E-02                               t=     1950.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32109 E=    -118.848219013163     steps=   82 RMS= 0.68423E-02 Markov E=    -119.821547995323     t=     1950.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32110 E=    -120.706137023449     steps=  101 RMS= 0.51866E-02 Markov E=    -119.821547995323     t=     1950.4
guidesymopt> initial guidesym value for identity orientation=    -20.16894157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34701589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37544357     iterations=     7 aa     0.922067         1.12601         1.04028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60746317     iterations=    14 aa      1.14296        0.165071         1.86196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51207762     iterations=    12 aa      2.02692       -0.940892       -0.295708E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43449500     iterations=     9 aa    -0.619773       -0.809512        -2.51966    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34701589     iterations=    18 aa      1.71787         1.28156       -0.157286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33216440     iterations=    12 aa      2.32852        0.353534        0.114992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32223469     iterations=    10 aa    -0.210805       -0.675463E-01   -0.924112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77254306     iterations=    14 aa     -1.90827        -1.15052       -0.156579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07767663     iterations=     7 aa     0.749602E-01    0.372173       -0.233722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51207762     iterations=    10 aa      2.25518        0.610437        0.708792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60746317     iterations=    19 aa    -0.561623         2.13568       -0.489234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51207762     iterations=     9 aa    -0.916623        0.893689E-01    0.576838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31141794     iterations=     8 aa    -0.425035E-01    -3.08719       -0.630608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33354077     iterations=    10 aa     0.406972         1.91327       -0.397014    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34701589     iterations=    11 aa     -1.14110        0.215689        -1.73889    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68862012     iterations=     9 aa    -0.615123E-01     1.02485        -1.08850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68862012     iterations=    12 aa    -0.421099        0.882602       -0.383801    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34701589     iterations=    15 aa    -0.816302       -0.587969       -0.276353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38285838     iterations=    11 aa     -1.16480         2.09301        -1.81423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43005114     iterations=    11 aa      1.60155       -0.495059E-01    0.813572    
guidesymopt> BEST orientation guidesym value     -21.34701589     for aa    -0.8163021195       -0.5879693144       -0.2763529032     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7061370     RMS=    0.5186628112E-02
guidesymcheck> mean and sd:         0.4012203809        0.3781533109 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4041943980        0.4103104617 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7545848459        2.7378433742       -3.3603876667
       6        1.8833048418        1.9621037852       -3.6237706076
guidesymcheck> suggest replacing atom        6 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32111 E=     -119.2836470767 steps=   64 RMS= 0.78938E-02                               t=     1950.5
guidesymcheck> suggest replacing atom       44 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32112 E=     -119.6349057071 steps=   77 RMS= 0.74067E-02                               t=     1950.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32113 E=    -119.333476236191     steps=  100 RMS= 0.77676E-02 Markov E=    -120.706137023449     t=     1950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32114 E=    -119.215493198457     steps=  108 RMS= 0.71833E-02 Markov E=    -120.706137023449     t=     1950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32115 E=    -119.399876467559     steps=  215 RMS= 0.72136E-02 Markov E=    -120.706137023449     t=     1950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32116 E=    -120.068224687813     steps=   96 RMS= 0.60625E-02 Markov E=    -120.706137023449     t=     1950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32117 E=    -119.278396651057     steps=   89 RMS= 0.76153E-02 Markov E=    -120.706137023449     t=     1950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32118 E=    -120.135196048291     steps=   76 RMS= 0.63151E-02 Markov E=    -120.706137023449     t=     1950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32119 E=    -119.511839818549     steps=   75 RMS= 0.77629E-02 Markov E=    -120.706137023449     t=     1951.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32120 E=    -120.706408511350     steps=   79 RMS= 0.53579E-02 Markov E=    -120.706137023449     t=     1951.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32121 E=    -120.705944174825     steps=   62 RMS= 0.62162E-02 Markov E=    -120.706408511350     t=     1951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32122 E=    -119.520337363397     steps=   56 RMS= 0.70087E-02 Markov E=    -120.705944174825     t=     1951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32123 E=    -119.361039281402     steps=  174 RMS= 0.74698E-02 Markov E=    -120.705944174825     t=     1951.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32124 E=    -119.572979309602     steps=  171 RMS= 0.77399E-02 Markov E=    -120.705944174825     t=     1951.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32125 E=    -120.112054239429     steps=  116 RMS= 0.72862E-02 Markov E=    -120.705944174825     t=     1951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32126 E=    -120.166563138615     steps=   82 RMS= 0.79138E-02 Markov E=    -120.705944174825     t=     1951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32127 E=    -120.705509383394     steps=   48 RMS= 0.68025E-02 Markov E=    -120.705944174825     t=     1951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32128 E=    -120.705521532096     steps=   55 RMS= 0.79074E-02 Markov E=    -120.705509383394     t=     1951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32129 E=    -120.433929923410     steps=   74 RMS= 0.64693E-02 Markov E=    -120.705521532096     t=     1951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32130 E=    -120.240396685268     steps=  117 RMS= 0.75179E-02 Markov E=    -120.705521532096     t=     1951.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32131 E=    -119.199411227690     steps=  148 RMS= 0.77260E-02 Markov E=    -120.705521532096     t=     1951.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32132 E=    -119.072646636936     steps=  112 RMS= 0.68423E-02 Markov E=    -120.705521532096     t=     1951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32133 E=    -118.994451389641     steps=   81 RMS= 0.62419E-02 Markov E=    -120.705521532096     t=     1951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32134 E=    -119.674060620868     steps=   75 RMS= 0.68204E-02 Markov E=    -120.705521532096     t=     1951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32135 E=    -120.522042506939     steps=   60 RMS= 0.59211E-02 Markov E=    -120.705521532096     t=     1951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32136 E=    -119.281717238047     steps=  118 RMS= 0.69644E-02 Markov E=    -120.705521532096     t=     1951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32137 E=    -120.048420193739     steps=   69 RMS= 0.71596E-02 Markov E=    -120.705521532096     t=     1951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32138 E=    -120.705735275782     steps=   85 RMS= 0.75410E-02 Markov E=    -120.705521532096     t=     1952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32139 E=    -120.705427303303     steps=   85 RMS= 0.76060E-02 Markov E=    -120.705735275782     t=     1952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32140 E=    -120.081622579705     steps=   74 RMS= 0.50030E-02 Markov E=    -120.705427303303     t=     1952.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32141 E=    -119.202138892540     steps=   92 RMS= 0.73411E-02 Markov E=    -120.705427303303     t=     1952.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32142 E=    -120.356062680152     steps=   74 RMS= 0.49500E-02 Markov E=    -120.705427303303     t=     1952.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32143 E=    -120.706085657899     steps=   91 RMS= 0.61527E-02 Markov E=    -120.705427303303     t=     1952.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32144 E=    -120.705904324415     steps=   63 RMS= 0.66521E-02 Markov E=    -120.706085657899     t=     1952.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32145 E=    -119.228283517990     steps=   80 RMS= 0.54041E-02 Markov E=    -120.705904324415     t=     1952.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32146 E=    -119.161451568739     steps=  113 RMS= 0.74715E-02 Markov E=    -120.705904324415     t=     1952.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32147 E=    -119.899943328965     steps=   83 RMS= 0.60717E-02 Markov E=    -120.705904324415     t=     1952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32148 E=    -118.937403427697     steps=   79 RMS= 0.64805E-02 Markov E=    -120.705904324415     t=     1952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32149 E=    -119.558963387318     steps=   94 RMS= 0.70049E-02 Markov E=    -120.705904324415     t=     1952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32150 E=    -120.424685799368     steps=   81 RMS= 0.53658E-02 Markov E=    -120.705904324415     t=     1952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32151 E=    -120.705588622689     steps=   58 RMS= 0.68181E-02 Markov E=    -120.705904324415     t=     1952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32152 E=    -118.988923291737     steps=  121 RMS= 0.78499E-02 Markov E=    -120.705588622689     t=     1952.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32153 E=    -119.765774585347     steps=  120 RMS= 0.75109E-02 Markov E=    -120.705588622689     t=     1952.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32154 E=    -118.638569237350     steps=   80 RMS= 0.77200E-02 Markov E=    -120.705588622689     t=     1952.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32155 E=    -119.817587652958     steps=  104 RMS= 0.79770E-02 Markov E=    -120.705588622689     t=     1952.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32156 E=    -120.704065398570     steps=   58 RMS= 0.73526E-02 Markov E=    -120.705588622689     t=     1952.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32157 E=    -119.337924564658     steps=   97 RMS= 0.64593E-02 Markov E=    -120.704065398570     t=     1952.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32158 E=    -120.019115703262     steps=   76 RMS= 0.59597E-02 Markov E=    -120.704065398570     t=     1953.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32159 E=    -120.139392877145     steps=   73 RMS= 0.71766E-02 Markov E=    -120.704065398570     t=     1953.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32160 E=    -119.169757563663     steps=   70 RMS= 0.67818E-02 Markov E=    -120.704065398570     t=     1953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32161 E=    -119.515275167271     steps=  133 RMS= 0.76335E-02 Markov E=    -120.704065398570     t=     1953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32162 E=    -120.705920994244     steps=   76 RMS= 0.56771E-02 Markov E=    -120.704065398570     t=     1953.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32163 E=    -119.825614894655     steps=  123 RMS= 0.58414E-02 Markov E=    -120.705920994244     t=     1953.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32164 E=    -119.896944346297     steps=   89 RMS= 0.62911E-02 Markov E=    -120.705920994244     t=     1953.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32165 E=    -120.274965138951     steps=  124 RMS= 0.77139E-02 Markov E=    -120.705920994244     t=     1953.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32166 E=    -120.413191129590     steps=   53 RMS= 0.53520E-02 Markov E=    -120.705920994244     t=     1953.4
guidesymopt> initial guidesym value for identity orientation=    -20.12158847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79072469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.79072469     iterations=    13 aa     -1.50920         2.15209         1.41316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36328544     iterations=     9 aa    -0.223431        -1.83229        -1.72487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49015383     iterations=     8 aa    -0.810261        0.513780        0.555426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72787145     iterations=    10 aa    -0.980666E-01     1.07533         1.75862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48832548     iterations=    10 aa    -0.959214       -0.252032         1.93061    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57563726     iterations=     8 aa    -0.570536       -0.511567         1.57194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33561391     iterations=    13 aa    -0.790600         1.56140        -2.02929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36328544     iterations=     7 aa     -1.61907        0.244281        0.629080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72787145     iterations=    14 aa     -1.92451        -1.10189       -0.202667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53973449     iterations=    12 aa      1.01588         2.18266         1.20556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61084187     iterations=     9 aa    -0.424410        -1.07465        -1.94709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72876720     iterations=    13 aa     -1.99526        -2.34815        -1.45689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72876720     iterations=    13 aa    -0.130363         1.09299        -1.92891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72787145     iterations=    18 aa     -2.26104       -0.312369       -0.614765    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.79072469     iterations=     8 aa    -0.578243         2.32841         1.12615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59819896     iterations=     9 aa      1.79085         2.11874        -1.44172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56519518     iterations=     8 aa     0.357560         1.84103        0.178613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42375555     iterations=    13 aa     -1.73112       -0.728188        -1.44713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72787145     iterations=    21 aa    -0.597638        -2.21364        0.654737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72876720     iterations=     8 aa    -0.913890       -0.528265         1.70007    
guidesymopt> BEST orientation guidesym value     -21.79072469     for aa      1.214835507         1.776515084        0.2267462508     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4131911     RMS=    0.5351998807E-02
guidesymcheck> mean and sd:         0.3633449169        0.3741281913 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6629086582        1.6629086582       -3.3168228327
      44        1.7283854430        1.7283854430       -3.2963611683
guidesymcheck> suggest replacing atom       44 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32167 E=     -120.4118174783 steps=   32 RMS= 0.67324E-02                               t=     1953.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32168 E=     -120.4132365191 steps=   36 RMS= 0.62831E-02                               t=     1953.5
guidesymcheck> mean and sd:         0.3729372912        0.3616635520 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32169 E=    -120.413368247647     steps=   66 RMS= 0.54807E-02 Markov E=    -120.413191129590     t=     1953.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32170 E=    -120.037727541864     steps=  105 RMS= 0.69729E-02 Markov E=    -120.413368247647     t=     1953.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32171 E=    -120.411224868361     steps=   61 RMS= 0.79125E-02 Markov E=    -120.413368247647     t=     1953.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32172 E=    -120.102687206793     steps=   77 RMS= 0.65613E-02 Markov E=    -120.411224868361     t=     1953.7
guidesymopt> initial guidesym value for identity orientation=    -20.54536458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67326017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50738357     iterations=     9 aa     -1.29517         1.86527        -1.73912    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98452833     iterations=    14 aa     -1.47117        -2.68438         1.56093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66705279     iterations=    16 aa     0.604578        -1.03390        0.724698    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.55220170     iterations=     6 aa      1.54020         1.48438       -0.529047E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81815285     iterations=     6 aa     0.261696         2.95471       -0.292025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81815285     iterations=    19 aa     0.852598E-01   -0.248738       -0.921782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83100983     iterations=    10 aa    -0.404816         2.99628        0.200282E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49649300     iterations=    14 aa      1.59342       -0.272435        0.652794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66121375     iterations=     9 aa     0.382415        -1.44979        0.184632E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68294211     iterations=    13 aa     0.602585        -2.02797       -0.374181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67326017     iterations=    15 aa    -0.380752        0.770413         1.65575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38814294     iterations=    11 aa     -1.27547       -0.315844        0.144500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67326017     iterations=     8 aa     -2.60074       -0.288965       -0.901136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98452833     iterations=    12 aa    -0.538722         2.14947       -0.578507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68189651     iterations=    10 aa    -0.627410        0.213659       -0.567066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29028339     iterations=    10 aa      1.20883        -1.14811       -0.696704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55405460     iterations=     8 aa     0.524232         1.52318         1.76707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67326017     iterations=    17 aa     0.825865        0.237629        -1.65580    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.55220170     iterations=    20 aa      2.20576        0.364738       -0.740033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66705279     iterations=    13 aa     -2.47217        0.130957         1.61133    
guidesymopt> BEST orientation guidesym value     -21.55220170     for aa      2.205764524        0.3647377529       -0.7400328828     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1026872     RMS=    0.6561281400E-02
guidesymcheck> mean and sd:         0.4344492098        0.4322523908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.9726138595        1.9726138595       -3.4223872532
guidesymcheck> mean and sd:         0.4294953791        0.3952072676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8614904452        3.8341043047       -3.4223872532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32173 E=    -120.230808177352     steps=   75 RMS= 0.70143E-02 Markov E=    -120.102687206793     t=     1953.8
guidesymopt> initial guidesym value for identity orientation=    -20.55866192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84261177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66907561     iterations=    15 aa    -0.952092E-01    0.892924         1.27222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71591738     iterations=    12 aa     -1.40026        -2.29956        -1.19049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50098098     iterations=     7 aa     -1.55841        0.344945        0.595332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29682967     iterations=    10 aa      1.44415         1.62590        -2.05586    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92798886     iterations=    14 aa     -1.69902         2.50146        0.763315E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95546851     iterations=    18 aa      3.25992       -0.697045       -0.267765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55558287     iterations=    11 aa     -1.01710       -0.844871E-01    0.111991E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.71589935     iterations=     9 aa    -0.240442        -1.02353        0.935652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84261177     iterations=    17 aa      1.19066        0.587970         2.31618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95546851     iterations=    18 aa     0.249956       -0.999480E-01    0.988414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73660367     iterations=     7 aa      2.21406         1.69232        -1.11938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90236812     iterations=     9 aa      2.14952       -0.359078E-01    -1.41286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95546851     iterations=    11 aa    -0.491080E-01   -0.288943        -1.71273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84261177     iterations=    16 aa     0.541717         2.28744        -1.06508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62124939     iterations=     8 aa    -0.568274        -1.10831         2.63189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70547726     iterations=    28 aa     0.426655E-01    0.855580        -1.77731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42810701     iterations=     8 aa     -1.34440        -1.64860         1.23381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49105270     iterations=    15 aa     -1.22171         1.69715        -1.49832    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72488389     iterations=    16 aa      2.14525        0.970607         2.70589    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69126828     iterations=    11 aa     0.523078        -1.57695        0.780380    
guidesymopt> BEST orientation guidesym value     -21.71589935     for aa    -0.2404416774        -1.023530092        0.9356517158     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2308082     RMS=    0.7014293852E-02
guidesymcheck> mean and sd:         0.4119445506        0.3884766143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6498888474        1.6498888474       -3.4875290630
guidesymcheck> mean and sd:         0.4278818982        0.4358780054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8980593721        3.5479482195       -3.4875290630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32174 E=    -120.231386592785     steps=   86 RMS= 0.60053E-02 Markov E=    -120.230808177352     t=     1953.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32175 E=    -119.989245423459     steps=  100 RMS= 0.76936E-02 Markov E=    -120.231386592785     t=     1953.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32176 E=    -119.736931491843     steps=   98 RMS= 0.61031E-02 Markov E=    -120.231386592785     t=     1954.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32177 E=    -119.813498350831     steps=  115 RMS= 0.75003E-02 Markov E=    -120.231386592785     t=     1954.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32178 E=    -119.821509858509     steps=  140 RMS= 0.74166E-02 Markov E=    -120.231386592785     t=     1954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32179 E=    -120.368012536702     steps=   82 RMS= 0.55964E-02 Markov E=    -120.231386592785     t=     1954.2
guidesymopt> initial guidesym value for identity orientation=    -20.21138512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55260891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33893766     iterations=     9 aa      1.92770       -0.309088       -0.108519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10121834     iterations=     9 aa     0.253487        -1.26633        -2.41581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38870795     iterations=     8 aa    -0.345590E-01    -2.35386        0.309807    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60864070     iterations=    10 aa    -0.995699        -1.05094       -0.987233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55260891     iterations=    13 aa    -0.934813        0.283011        0.954738    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22237423     iterations=    12 aa      1.44084         1.58294       -0.464178E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10121834     iterations=     8 aa     0.162005        -1.32984        -2.54291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38870795     iterations=    13 aa    -0.373103        -2.30915        0.166517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34439515     iterations=    11 aa      1.48731        -1.21481         1.57486    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22237423     iterations=    10 aa     0.775051         2.02192        0.387072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60864070     iterations=    18 aa      1.70441        0.961264        -1.25250    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22237423     iterations=    12 aa      2.30658        0.613040E-01   -0.944824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10121834     iterations=    19 aa     0.648951        0.914348         1.79166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32097320     iterations=     8 aa      2.14321         1.30856        0.434497    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22237423     iterations=    12 aa      2.36530       -0.457607        -1.15211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55622965     iterations=     8 aa     -1.27026        -1.77990        0.249880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55260891     iterations=     9 aa    -0.385817        0.872383       -0.635066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27010471     iterations=     7 aa     0.930975        -2.23091       -0.828459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55615860     iterations=    11 aa    -0.662990        0.152712        -2.45274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55260891     iterations=    12 aa    -0.408936        0.858719       -0.583311    
guidesymopt> BEST orientation guidesym value     -21.22237423     for aa     0.7750507126         2.021919848        0.3870721382     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3680125     RMS=    0.5596423742E-02
guidesymcheck> mean and sd:         0.4665485534        0.4491365185 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.3043006671        2.3043006671       -3.7604407876
guidesymcheck> mean and sd:         0.4553682675        0.3978643350 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.8513320449        2.4303681854       -3.0869231371
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32180 E=    -120.010726398206     steps=  109 RMS= 0.70246E-02 Markov E=    -120.368012536702     t=     1954.3
guidesymopt> initial guidesym value for identity orientation=    -20.38961094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53519898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26072500     iterations=    19 aa     0.161377         2.73681       -0.956736    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66323560     iterations=    13 aa    -0.125617       -0.554893        0.691223    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66323560     iterations=    14 aa    -0.173013       -0.536577        0.517480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62659736     iterations=    15 aa     -1.13467       -0.315427         1.76513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27796911     iterations=     8 aa      1.18577         1.26252         2.10521    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67440919     iterations=    15 aa    -0.465412        0.778494       -0.503649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14225574     iterations=     9 aa     0.951531        -1.10183        0.254042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39093962     iterations=     7 aa     -2.30370        0.267042         1.32709    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19435200     iterations=     5 aa     0.252791         1.19025       -0.435854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25227681     iterations=    10 aa      1.85225        -1.61932        0.754431    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04370602     iterations=    14 aa      1.00093         1.80555       -0.330067E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62272181     iterations=    19 aa     -1.65116         1.92738        -1.58755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67440919     iterations=    13 aa     -1.45244        -2.26586        -1.27079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39369963     iterations=    11 aa     -1.85251        0.676084         1.48258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29651189     iterations=     9 aa     0.965618        -1.92155        0.296119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31324889     iterations=    18 aa     0.383412        -1.41557        -2.13230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35717996     iterations=     8 aa    -0.907992E-01     1.73427        -1.50738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43324094     iterations=     9 aa     -1.34047         1.53594        -1.44583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51736937     iterations=    11 aa     -1.56049         1.84104        0.260347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66323560     iterations=    14 aa      1.97756        -2.52030       -0.867707    
guidesymopt> BEST orientation guidesym value     -21.04370602     for aa      1.000933610         1.805550859       -0.3300671495E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0107264     RMS=    0.7024611708E-02
guidesymcheck> mean and sd:         0.4896037375        0.4852347367 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.5953846096        2.5953846096       -3.0157630682
guidesymcheck> mean and sd:         0.4624179681        0.4300774104 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.8188069559        3.5622894170       -2.5136456481
      47        2.0714585263        2.5554783084       -3.2364631391
guidesymcheck> suggest replacing atom       47 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32181 E=     -120.0353482599 steps=   97 RMS= 0.61942E-02                               t=     1954.4
guidesymcheck> suggest replacing atom       30 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32182 E=     -119.5506092805 steps=   87 RMS= 0.66986E-02                               t=     1954.4
guidesymcheck> new minimum improves the energy from     -120.0107264     to     -120.0353483    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32183 E=    -119.664512823634     steps=  131 RMS= 0.57931E-02 Markov E=    -120.035348259944     t=     1954.5
guidesymopt> initial guidesym value for identity orientation=    -20.38534050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49337412    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49337412     iterations=    16 aa     -1.75162        -2.63603        0.236138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30572826     iterations=    15 aa     0.388090        0.587931        -1.79528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49337412     iterations=    10 aa    -0.169650       -0.167126        -3.11978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34872361     iterations=    16 aa      1.00084         1.53725         1.49583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47405782     iterations=    10 aa    -0.604644E-01    -1.06779       -0.878312    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62763769     iterations=    11 aa     -2.97389         1.16309        0.911974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58520596     iterations=     7 aa     -1.57198        -1.60574        0.172061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29736332     iterations=    11 aa      1.46873        -1.75500        0.278848    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36336004     iterations=    13 aa    -0.879369         2.12197         1.00638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29736332     iterations=     9 aa      1.12505        0.603938        -2.74757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61010284     iterations=     7 aa     0.374938       -0.614990        0.242335    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36336004     iterations=    10 aa    -0.672221       -0.789693       -0.386472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25668195     iterations=     8 aa      1.68992       -0.235938E-01    0.835241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28320165     iterations=     7 aa     -2.24141       -0.982707       -0.708478    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36336004     iterations=    21 aa     0.375895         2.10120        0.375042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51278730     iterations=    12 aa     -1.22531       -0.512087        -2.32699    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36336004     iterations=    14 aa     -1.12633       -0.256388        -1.53939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53152389     iterations=     9 aa      2.25896         1.34755        0.999495    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36336004     iterations=    10 aa      2.38178        0.382358E-01    -1.17715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22946399     iterations=     7 aa     0.394929E-01    -1.52730        -2.31664    
guidesymopt> BEST orientation guidesym value     -21.36336004     for aa     -1.126332840       -0.2563884846        -1.539389575     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.0353483     RMS=    0.5793111057E-02
guidesymcheck> mean and sd:         0.3775145843        0.2967887975 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4505188593        0.4876954143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.9783713578        4.2276951633       -3.0531075516
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32184 E=    -119.930592977407     steps=   74 RMS= 0.59989E-02 Markov E=    -120.035348259944     t=     1954.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26435547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07767859    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65513662     iterations=     9 aa      1.97574       -0.667629        0.583169    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07767859     iterations=     8 aa    -0.228829         2.39858        0.940194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65513662     iterations=    11 aa    -0.944948        0.594738        0.418068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20214119     iterations=    16 aa      1.78470        -1.41470        0.536174    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07767859     iterations=    13 aa      1.30679         1.80526        0.202470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27394356     iterations=    15 aa      1.56995         2.68100        0.195448E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31887222     iterations=     8 aa      1.12786        0.143561        0.440609    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07767859     iterations=    14 aa     -1.00471        0.846866        -2.63412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20195855     iterations=    11 aa      1.04512         1.45910        0.986194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34518288     iterations=     7 aa      1.60966        -2.14477       -0.678188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43884687     iterations=    10 aa     0.306825        0.948175        0.700549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67710760     iterations=    14 aa    -0.186282        -2.33926       -0.981345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56348174     iterations=    18 aa     -1.93840         1.97281        -1.25054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00177651     iterations=     9 aa    -0.751391       -0.687293       -0.537342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56348174     iterations=    11 aa     -2.19491       -0.720398       -0.342363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65513662     iterations=     9 aa    -0.917973        0.630451        0.346457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33384370     iterations=    14 aa    -0.993164        -1.20242        -1.30649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36525444     iterations=     8 aa    -0.381148E-01    0.215183         1.32516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16487215     iterations=    15 aa    -0.600979E-01    -2.38766         2.02296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65513662     iterations=    15 aa     0.773850         1.24745        -2.30681    
guidesymopt> BEST orientation guidesym value     -21.07767859     for aa    -0.2288293793         2.398582682        0.9401941520     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9305930     RMS=    0.5998918234E-02
guidesymcheck> mean and sd:         0.4457858149        0.3441169708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.0145479367        2.0145479367       -3.1360657578
guidesymcheck> mean and sd:         0.4538900585        0.3263665849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32185 E=    -119.529437968336     steps=   91 RMS= 0.69218E-02 Markov E=    -119.930592977407     t=     1954.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32186 E=    -119.850360908741     steps=  135 RMS= 0.68701E-02 Markov E=    -119.930592977407     t=     1954.7
guidesymopt> initial guidesym value for identity orientation=    -19.99990430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26391309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82994840     iterations=     5 aa     0.137080        -1.69983        -1.03382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11721625     iterations=     7 aa     -1.42982       -0.958895        -1.63187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05473593     iterations=     8 aa     -1.27289        0.496583        -1.23872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06883345     iterations=    16 aa     0.620298        -1.03477        -1.46472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16794286     iterations=     6 aa     0.406109        -2.02102        -2.01351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17713490     iterations=    10 aa      1.00611        -1.77081       -0.326683E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25542009     iterations=    23 aa     0.147926        -2.28846       -0.823588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11721625     iterations=    12 aa     0.793590        -1.30356        0.787175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11721625     iterations=     9 aa      1.38032       -0.929812         1.45554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85689169     iterations=     8 aa     0.253362         1.49373        0.253562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16794286     iterations=    13 aa    -0.257565         2.09614        -2.11268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04176003     iterations=     7 aa      2.46137         1.44773        -1.06992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11721625     iterations=     9 aa    -0.699490         1.54482        0.552392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12532293     iterations=    11 aa    -0.264171        -1.97043        0.844626    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60448867     iterations=     9 aa      2.04913        -1.90208        -1.37437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16794286     iterations=     9 aa      1.45957       -0.714849       -0.729651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17713490     iterations=    17 aa      1.78883        -1.08259        0.599774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02155137     iterations=     7 aa    -0.782883        -1.75923       -0.275532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25542009     iterations=     9 aa    -0.829290        -2.33689        -1.20067    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65533955     iterations=    11 aa     0.163815        -1.05743         1.26300    
guidesymopt> BEST orientation guidesym value     -20.65533955     for aa     0.1638152301        -1.057431428         1.263004110     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8503609     RMS=    0.6870057799E-02
guidesymcheck> mean and sd:         0.5122693695        0.4512596791 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4698846436        0.4199513143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.1081731614        3.7680802247       -2.7875125310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32187 E=    -119.350100012683     steps=  138 RMS= 0.58797E-02 Markov E=    -119.850360908741     t=     1954.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32188 E=    -120.041995427234     steps=  176 RMS= 0.51042E-02 Markov E=    -119.850360908741     t=     1954.9
guidesymopt> initial guidesym value for identity orientation=    -19.79947004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93740730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11328642     iterations=     9 aa     -1.55772        -3.06141        0.909434E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.16423800     iterations=     8 aa      1.86243        -1.05171        -1.59617    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49038798     iterations=    10 aa     0.122613         1.14550        -1.79007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86727912     iterations=     7 aa    -0.684328       -0.136935         2.55677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94445650     iterations=     8 aa    -0.225073        -1.33889       -0.474933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10850427     iterations=    12 aa    -0.446924       -0.143162       -0.512211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94524578     iterations=     8 aa     -1.87348       -0.150858         1.95135    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49038798     iterations=    22 aa      2.05374       -0.738809        0.395903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27343454     iterations=     9 aa    -0.422549        -1.15024        -2.07954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09729270     iterations=    10 aa     -2.08163        -1.01290         1.03241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99386262     iterations=     8 aa     -1.61091        0.691898         1.60516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94445650     iterations=     7 aa      1.22934       -0.848206         1.41565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27343454     iterations=    10 aa    -0.154363        -1.12685        -1.70252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00586077     iterations=    11 aa    -0.369952        -1.69282        -1.14866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24996645     iterations=     9 aa      2.04733        0.213352        -1.13717    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49038798     iterations=    13 aa     -2.56560        -1.65476        -1.56285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08001823     iterations=     6 aa     -2.08347         2.09078       -0.913260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47960829     iterations=     9 aa    -0.759081       -0.686825       -0.624775    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13142334     iterations=    20 aa    -0.892845        0.786584         2.38581    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49038798     iterations=    18 aa     -1.08462       -0.121952         1.45982    
guidesymopt> BEST orientation guidesym value     -20.49038798     for aa     -2.565600882        -1.654763309        -1.562845212     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0419954     RMS=    0.5104172049E-02
guidesymcheck> mean and sd:         0.5234450554        0.4083603264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8500205359        1.8500205359       -3.1493700764
guidesymcheck> mean and sd:         0.5132889824        0.4129061435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32189 E=    -119.984733896756     steps=  107 RMS= 0.45297E-02 Markov E=    -120.041995427234     t=     1955.0
guidesymopt> initial guidesym value for identity orientation=    -19.95384531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49811059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09936393     iterations=    12 aa    -0.624028        -2.25597       -0.636123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48665585     iterations=    16 aa     -2.28447       -0.992997         1.11162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92861617     iterations=    12 aa     -2.57370        0.654311        0.741395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04547592     iterations=     6 aa     -1.13528         2.10188         1.81195    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49811059     iterations=    11 aa     0.440436E-01    -2.29252       -0.961486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81394405     iterations=    13 aa    -0.286528       -0.365833         2.51690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04547592     iterations=    10 aa    -0.693966         2.13695         1.63980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49236242     iterations=     8 aa     -2.31932        0.144796       -0.643587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15739991     iterations=    16 aa     0.235313         1.47700       -0.368905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48665585     iterations=    11 aa     -1.73882         1.36596        0.213065E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93530035     iterations=     9 aa      1.20492         1.14687        -2.19217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99693082     iterations=     8 aa     -1.48949       -0.943443         1.82828    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50437629     iterations=    17 aa    -0.465080E-01   -0.841830         1.16052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09936393     iterations=     9 aa      2.59529       -0.471986E-01     1.15032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48665585     iterations=    15 aa     -2.30204        0.101970        0.691558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32912696     iterations=    13 aa      2.32189        0.252190E-01    -1.08407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92861617     iterations=     8 aa      2.44973         1.49521       -0.974804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05391712     iterations=    19 aa      2.16661        -2.28283       -0.133979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10577848     iterations=    11 aa    -0.650499        -1.09845        0.956096E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.50437629     iterations=     9 aa    -0.561901       -0.562383       -0.218348    
guidesymopt> BEST orientation guidesym value     -20.50437629     for aa    -0.4650795758E-01   -0.8418297111         1.160517539     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9847339     RMS=    0.4529716249E-02
guidesymcheck> mean and sd:         0.5203063034        0.5417455184 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        2.3246943044        2.3246943044       -3.6473091606
      56        2.5652589191        2.5652589191       -3.3607472908
guidesymcheck> suggest replacing atom       56 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32190 E=     -118.8802250278 steps=   81 RMS= 0.79617E-02                               t=     1955.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32191 E=     -119.9823995607 steps=   58 RMS= 0.53468E-02                               t=     1955.1
guidesymcheck> mean and sd:         0.5067777054        0.5345428633 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.5037405603        4.8284348647       -3.6290668528
      44        3.0090706841        4.2769834705       -3.0971444831
guidesymcheck> suggest replacing atom       44 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32192 E=     -119.1208783856 steps=   93 RMS= 0.59681E-02                               t=     1955.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32193 E=     -119.1023915772 steps=   70 RMS= 0.72558E-02                               t=     1955.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32194 E=    -118.116577437391     steps=   91 RMS= 0.64869E-02 Markov E=    -119.984733896756     t=     1955.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32195 E=    -119.471475350206     steps=  118 RMS= 0.78517E-02 Markov E=    -119.984733896756     t=     1955.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32196 E=    -118.718530607237     steps=   76 RMS= 0.61095E-02 Markov E=    -119.984733896756     t=     1955.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32197 E=    -119.290555457085     steps=  103 RMS= 0.75248E-02 Markov E=    -119.984733896756     t=     1955.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32198 E=    -119.769792207738     steps=   99 RMS= 0.65703E-02 Markov E=    -119.984733896756     t=     1955.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32199 E=    -119.724865068016     steps=  118 RMS= 0.66038E-02 Markov E=    -119.984733896756     t=     1955.5
guidesymopt> initial guidesym value for identity orientation=    -20.10163388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34291152    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36475509     iterations=    13 aa      2.09205       -0.421449       -0.982254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10312169     iterations=     6 aa     0.779194         1.65217         1.35905    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76728413     iterations=    10 aa    -0.843082        -2.16911        0.753880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23314611     iterations=    14 aa      1.11337        -2.68511        0.397330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19348207     iterations=    10 aa    -0.896441E-01   -0.600133E-01    0.811587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26750773     iterations=     9 aa     0.675677        -1.42335        -1.45814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74885902     iterations=    21 aa      2.51885        0.469476E-01   -0.834256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74885902     iterations=    10 aa      2.56298       -0.627413        -1.02166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01041979     iterations=     8 aa      1.07052         1.18114        -1.22815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34291152     iterations=    14 aa     -1.52591       -0.640781         1.58312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10181801     iterations=     8 aa    -0.312119        -2.81897       -0.260408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43600516     iterations=    10 aa    -0.919265         1.58826         1.94980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46245004     iterations=    10 aa      1.15144        -1.83397        0.173182E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03029808     iterations=     8 aa     -1.04042        -2.29269        0.136671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23314611     iterations=     6 aa    -0.375156        0.307604         2.77404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26750773     iterations=    27 aa     0.970432        -1.12237        -1.03102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37688120     iterations=    10 aa     -1.17926         1.72935       -0.507118E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47697554     iterations=    17 aa      2.22691       -0.202840        0.721486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37693734     iterations=     8 aa     0.640634         2.17583        -1.24384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26925132     iterations=     7 aa      1.96172       -0.398580         2.39284    
guidesymopt> BEST orientation guidesym value     -20.76728413     for aa    -0.8430821563        -2.169108303        0.7538803690     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7248651     RMS=    0.6603764223E-02
guidesymcheck> mean and sd:         0.4769122547        0.4389899828 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.0543637521        2.0543637521       -3.1914110664
      56        2.0766398914        2.0766398914       -3.4202824651
guidesymcheck> suggest replacing atom       56 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32200 E=     -118.7668328893 steps=   65 RMS= 0.65101E-02                               t=     1955.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32201 E=     -118.8803364344 steps=   67 RMS= 0.74200E-02                               t=     1955.7
guidesymcheck> mean and sd:         0.4511464774        0.4131934120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.4052871414        4.4596508935       -3.8114328396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32202 E=    -119.082914346855     steps=  160 RMS= 0.76995E-02 Markov E=    -119.724865068016     t=     1955.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32203 E=    -119.179359489750     steps=  107 RMS= 0.72177E-02 Markov E=    -119.724865068016     t=     1955.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32204 E=    -118.462902447101     steps=   89 RMS= 0.77651E-02 Markov E=    -119.724865068016     t=     1955.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32205 E=    -119.127900919670     steps=   95 RMS= 0.72303E-02 Markov E=    -119.724865068016     t=     1955.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32206 E=    -118.938033600058     steps=   85 RMS= 0.79551E-02 Markov E=    -119.724865068016     t=     1956.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32207 E=    -119.596155927593     steps=   71 RMS= 0.78138E-02 Markov E=    -119.724865068016     t=     1956.0
guidesymopt> initial guidesym value for identity orientation=    -19.97903551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53170016    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53170016     iterations=    13 aa     -1.67191        -1.47424        0.188070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32965263     iterations=    13 aa      1.28927        -1.36248        0.240179    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53170016     iterations=    12 aa     0.206760         1.00116         1.50443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50151295     iterations=    12 aa     0.845826       -0.395941        0.390972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40335680     iterations=     8 aa     0.694449        -1.10755         2.80482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50151295     iterations=     9 aa     0.695158       -0.615138       -0.140347    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53170016     iterations=    10 aa    -0.226247E-01     1.09467         1.90819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23671937     iterations=     9 aa      1.83269       -0.248221       -0.766840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32965263     iterations=    13 aa     0.163696        -1.91964       -0.680741    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52951570     iterations=    12 aa     -2.52772        0.587235        -1.25189    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53170016     iterations=    15 aa     0.892758        0.259099       -0.498972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49466591     iterations=     9 aa     -1.83740         1.06808        0.235494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01189091     iterations=    17 aa     -3.06422       -0.909636        0.987593E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49466591     iterations=     7 aa      1.39037         2.20605        -1.44833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38002542     iterations=     7 aa     0.383269        -1.33899        0.673690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23671937     iterations=    12 aa      1.22462         1.35304        0.615947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23284849     iterations=     9 aa     -1.30310         1.36970        -1.14348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32965263     iterations=    15 aa     0.831060E-02    -1.94727       -0.787806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25414078     iterations=    14 aa      1.69679       -0.319785         2.14441    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69360279     iterations=    16 aa      1.38707         1.91579        0.311562E-01
guidesymopt> BEST orientation guidesym value     -20.69360279     for aa      1.387070897         1.915790633        0.3115623675E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5961559     RMS=    0.7813827774E-02
guidesymcheck> mean and sd:         0.4863278014        0.5531639196 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        2.3662409415        2.3662409415       -3.2364604678
      44        3.5153755701        3.5153755701       -3.0169179844
guidesymcheck> suggest replacing atom       44 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32208 E=     -118.9586011756 steps=   82 RMS= 0.76098E-02                               t=     1956.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32209 E=     -118.3105719756 steps=   76 RMS= 0.58982E-02                               t=     1956.1
guidesymcheck> mean and sd:         0.4558591122        0.4530445379 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8471326765        5.3625082467       -2.5828627833
      50        2.6499981858        5.0162391273       -3.3852258604
guidesymcheck> suggest replacing atom       50 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32210 E=     -118.7007307783 steps=  109 RMS= 0.75098E-02                               t=     1956.2
guidesymcheck> suggest replacing atom       44 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32211 E=     -118.5518465256 steps=   66 RMS= 0.44285E-02                               t=     1956.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32212 E=    -118.875806620917     steps=   75 RMS= 0.76106E-02 Markov E=    -119.596155927593     t=     1956.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32213 E=    -119.440977007711     steps=  100 RMS= 0.74669E-02 Markov E=    -119.596155927593     t=     1956.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32214 E=    -118.831183863874     steps=  116 RMS= 0.52142E-02 Markov E=    -119.596155927593     t=     1956.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32215 E=    -119.120199181478     steps=   68 RMS= 0.71478E-02 Markov E=    -119.596155927593     t=     1956.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32216 E=    -119.957353261010     steps=  155 RMS= 0.58733E-02 Markov E=    -119.596155927593     t=     1956.5
guidesymopt> initial guidesym value for identity orientation=    -19.93858960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74906744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22932289     iterations=     8 aa    -0.194852         3.00140        0.939707    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99967366     iterations=    13 aa     -1.13958        -1.15500         2.19706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17231103     iterations=    13 aa    -0.126622        -1.38314        0.751188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35315404     iterations=    15 aa    -0.103063         1.08337        -1.48796    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74906744     iterations=    21 aa      1.54158         1.72906       -0.812509E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22932289     iterations=    10 aa    -0.514500        0.415215        -1.40770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11677931     iterations=    10 aa     -2.09904         1.38189        -1.04238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12924693     iterations=     7 aa     0.997157        -2.30759        -1.12053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10837530     iterations=    16 aa     0.737515         3.22878       -0.452380E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96951686     iterations=    10 aa    -0.651025        -1.21983        -1.28232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47326252     iterations=     6 aa     0.988818        0.143954         1.27445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17388281     iterations=    10 aa      1.41949        0.401730       -0.884873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17388281     iterations=    11 aa      1.61420       -0.736115        -1.96343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09534494     iterations=    22 aa      1.98562       -0.733321       -0.520121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88673934     iterations=     8 aa     0.588478       -0.619792        -2.14707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11677931     iterations=    11 aa     -1.51355         2.31179        -1.30571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25133600     iterations=    14 aa      1.24350        -1.80554        -1.81238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11150961     iterations=    28 aa     -1.46991         1.06778       -0.790970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25133600     iterations=     8 aa      1.20037         1.31640        0.670366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36443121     iterations=    10 aa     -1.13676        -1.92308        0.736850E-01
guidesymopt> BEST orientation guidesym value     -20.74906744     for aa      1.541580215         1.729062766       -0.8125091119E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9573533     RMS=    0.5873328445E-02
guidesymcheck> mean and sd:         0.4512369614        0.3121514914 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4674124676        0.3484821516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.8933438478        2.6010659164       -3.4297711996
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32217 E=    -119.760651526206     steps=   83 RMS= 0.66341E-02 Markov E=    -119.957353261010     t=     1956.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32218 E=    -119.827260740052     steps=  133 RMS= 0.68872E-02 Markov E=    -119.957353261010     t=     1956.7
guidesymopt> initial guidesym value for identity orientation=    -19.97005359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60983510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93108979     iterations=     6 aa     0.134188        0.420664         1.39019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33390179     iterations=    11 aa    -0.297465E-01     1.03233       -0.710507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90798851     iterations=    10 aa     -1.01135         2.09100        0.320365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98797703     iterations=     9 aa     -2.41864         1.89501        0.765106E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04792761     iterations=    24 aa    -0.528460        0.997056E-01     1.08167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81859666     iterations=    22 aa     -1.09294         2.46422        0.320389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87792331     iterations=    12 aa     0.382772        -2.71460        0.476188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31734241     iterations=    16 aa    -0.963313        0.300775        0.415955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97895323     iterations=     8 aa    -0.990236       -0.266844        -1.92990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10853568     iterations=     9 aa     -1.31775        0.638028        -1.32501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20203008     iterations=     9 aa     0.889153        0.196281         2.26558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02892106     iterations=     8 aa     0.968707       -0.688169        0.436816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97895323     iterations=    14 aa     -1.03465       -0.198448        -2.06280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00397631     iterations=     8 aa    -0.560923        -1.03149         2.01325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14260371     iterations=     8 aa     -1.18716        0.925004         2.25480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07112461     iterations=     8 aa     -1.68890       -0.746132         2.11096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77364640     iterations=    11 aa     -1.03039         1.62191        0.884639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14260371     iterations=     8 aa     -1.51259        0.712752         2.58873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02892106     iterations=     7 aa    -0.992781        -1.24009        -2.33638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03392715     iterations=     6 aa     -1.91450       -0.763189E-01     2.32245    
guidesymopt> BEST orientation guidesym value     -20.60983510     for aa     -1.117440004        -2.002721318        0.3145552148     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8272607     RMS=    0.6887243127E-02
guidesymcheck> mean and sd:         0.4449350496        0.3221171448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.4173398670        1.4173398670       -3.8013775831
guidesymcheck> mean and sd:         0.4842344903        0.3929565680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6636715835        2.2969005735       -3.4003912456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32219 E=    -118.961453805374     steps=  164 RMS= 0.69441E-02 Markov E=    -119.827260740052     t=     1956.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32220 E=    -118.877636305962     steps=  132 RMS= 0.74591E-02 Markov E=    -119.827260740052     t=     1956.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32221 E=    -119.835422003391     steps=   65 RMS= 0.66160E-02 Markov E=    -119.827260740052     t=     1956.9
guidesymopt> initial guidesym value for identity orientation=    -20.10525653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88573469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31107573     iterations=    14 aa     0.881197        0.173606         2.08033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30197467     iterations=    11 aa     -2.12812        0.560203        0.515495    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88573469     iterations=    11 aa     -2.39088       -0.168315E-01   -0.720063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14790331     iterations=     6 aa     -1.27942        0.506492        -1.07655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14519839     iterations=     7 aa     -2.89044        -1.09672        0.218005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19973543     iterations=    16 aa      1.39011        0.210238        0.331074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21975815     iterations=     8 aa      1.00012        0.417406         1.51102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31107573     iterations=    13 aa    -0.508948       -0.800172        -2.32594    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88573469     iterations=    11 aa    -0.175978E-01    0.975626         1.61787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05424372     iterations=    12 aa     0.707069        -2.42392       -0.502964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22585207     iterations=    12 aa      1.49383       -0.699887E-01    0.211311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21975815     iterations=     9 aa     0.923956        0.742191         2.00874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37959333     iterations=     7 aa    -0.408071        0.948621        -1.14343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37959333     iterations=     8 aa    -0.182547         1.07783        -1.57321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68086372     iterations=    12 aa    -0.273509         2.44996        0.925540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30039911     iterations=    10 aa      2.15806        -2.21365        0.562012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68086372     iterations=     8 aa     0.642693E-01   -0.990150         1.64864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23392136     iterations=     8 aa     0.630394       -0.816612        0.421066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68086372     iterations=     9 aa    -0.765233       -0.436378       -0.429157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37959333     iterations=    18 aa    -0.607654        0.784640       -0.682440    
guidesymopt> BEST orientation guidesym value     -20.88573469     for aa     -2.390878559       -0.1683146458E-01   -0.7200633739     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8354220     RMS=    0.6615957885E-02
guidesymcheck> mean and sd:         0.4301430291        0.3191039600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320026523        0.3293166526 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32222 E=    -119.852685526263     steps=  142 RMS= 0.57481E-02 Markov E=    -119.835422003391     t=     1957.0
guidesymopt> initial guidesym value for identity orientation=    -20.13614062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28851604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17177551     iterations=     8 aa     -1.43844         1.84564       -0.517312    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37852845     iterations=     6 aa     -1.27424        -2.43432        0.147368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13280347     iterations=    16 aa    -0.323447       -0.851792         1.44788    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58139557     iterations=    20 aa    -0.790430       -0.494574       -0.457279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37838771     iterations=     9 aa      1.81794         1.85592         1.44072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14950207     iterations=    22 aa      1.61542        0.240278       -0.849697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10762427     iterations=    10 aa      1.72227        -1.35552        0.886103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00290089     iterations=     8 aa      1.44648        0.340459         1.74109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28851604     iterations=    16 aa     0.619002        -3.22094       -0.125243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17177551     iterations=     8 aa    -0.961312         2.21131       -0.756826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47301015     iterations=    21 aa     0.606467        -1.87895       -0.438739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37852845     iterations=    10 aa     -1.15448        -2.49797        0.174237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11123423     iterations=     6 aa    -0.452248        0.381918        0.300641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47301015     iterations=    13 aa     0.388071        -1.95768       -0.589333    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58139557     iterations=    11 aa     0.152835         2.32416        0.746265    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58139557     iterations=    14 aa    -0.916852       -0.287825       -0.928263    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.58139557     iterations=    20 aa    -0.825753       -0.444482       -0.578194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40224780     iterations=    11 aa     0.887337       -0.962779E-01     1.49967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95036467     iterations=     9 aa      1.18159         1.09455         2.14527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37852845     iterations=    29 aa     -2.79258        0.838839       -0.536692    
guidesymopt> BEST orientation guidesym value     -20.58139557     for aa     0.1528353407         2.324161359        0.7462653690     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8526855     RMS=    0.5748072924E-02
guidesymcheck> mean and sd:         0.5135751026        0.4468266578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.3268044865        2.3268044865       -3.3933384119
guidesymcheck> mean and sd:         0.4641778282        0.3264230338 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32223 E=    -119.198660827681     steps=   61 RMS= 0.71258E-02 Markov E=    -119.852685526263     t=     1957.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32224 E=    -119.998364011031     steps=  123 RMS= 0.76953E-02 Markov E=    -119.852685526263     t=     1957.2
guidesymopt> initial guidesym value for identity orientation=    -20.16248779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17815852    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22783688     iterations=    12 aa     -2.27359       -0.789576       -0.639728    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50018036     iterations=     7 aa     0.443171        -1.16254        -2.86524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27334855     iterations=    11 aa     0.793876        0.954585        -1.27605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04099936     iterations=    14 aa    -0.379375        -1.56983         1.76234    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50018036     iterations=    12 aa     0.703520        0.429321        0.364945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38766973     iterations=    14 aa      1.13151        0.100119         1.67693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88169217     iterations=     7 aa     0.194968         1.58493       -0.792236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96436429     iterations=     8 aa     -1.19969       -0.392187        -2.71448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24287325     iterations=    13 aa     -1.13613         2.06930        0.943017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14812595     iterations=    17 aa     -1.72197       -0.544830        0.912835    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57409915     iterations=    13 aa    -0.495447       -0.868510        0.436320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31879658     iterations=    10 aa     -1.64190        -1.10175        -1.20165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31879658     iterations=    12 aa      1.27659        0.811230        -1.48100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01102428     iterations=    16 aa     -3.01002        0.470913         1.05030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22276007     iterations=    17 aa     -2.60998        -1.03568       -0.155843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17815852     iterations=     6 aa      2.29462        -2.12171       -0.659377E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59225707     iterations=     9 aa    -0.577978        0.713249       -0.215780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27705407     iterations=    15 aa     -2.81504       -0.631392        -1.45450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37345471     iterations=    13 aa    -0.269594        -1.48788        -1.64525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57667811     iterations=    11 aa      2.19928       -0.835470        0.452257    
guidesymopt> BEST orientation guidesym value     -20.59225707     for aa    -0.5779778497        0.7132485387       -0.2157795992     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9983640     RMS=    0.7695344693E-02
guidesymcheck> mean and sd:         0.5131407444        0.4052230170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8633638556        1.8633638556       -3.5048178010
guidesymcheck> mean and sd:         0.5162378568        0.4240581217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.4815105654        2.9966967098       -3.5559892056
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32225 E=    -119.437934609991     steps=   77 RMS= 0.71520E-02 Markov E=    -119.998364011031     t=     1957.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32226 E=    -119.542609003932     steps=   82 RMS= 0.66521E-02 Markov E=    -119.998364011031     t=     1957.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32227 E=    -118.382909117046     steps=   95 RMS= 0.53809E-02 Markov E=    -119.998364011031     t=     1957.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32228 E=    -118.856505332171     steps=  131 RMS= 0.78576E-02 Markov E=    -119.998364011031     t=     1957.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32229 E=    -118.945550534654     steps=  107 RMS= 0.74682E-02 Markov E=    -119.998364011031     t=     1957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32230 E=    -119.998378380479     steps=   98 RMS= 0.77837E-02 Markov E=    -119.998364011031     t=     1957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32231 E=    -120.352524261806     steps=   83 RMS= 0.77929E-02 Markov E=    -119.998378380479     t=     1957.6
guidesymopt> initial guidesym value for identity orientation=    -20.20436152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34563060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18627745     iterations=    10 aa     -1.79605        -1.31040        0.455045    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47785066     iterations=    27 aa     0.231697         1.10154        -1.99882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84710897     iterations=    11 aa     0.975778         2.80211       -0.959489    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61649492     iterations=     9 aa     -1.25345        -1.84001        0.183265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24454574     iterations=     8 aa     0.548513         1.73186       -0.776151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03510201     iterations=    18 aa    -0.682824        -1.35768         1.41952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03505057     iterations=    22 aa    -0.540616        0.114851         1.83654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19357928     iterations=    13 aa    -0.682797         2.40414        0.560544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36513910     iterations=     7 aa     -2.47588        -1.25238         1.22443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15447112     iterations=    10 aa     -2.20396        -1.59586       -0.921187E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29420716     iterations=    11 aa    -0.541667        -1.50062        -1.86262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05941470     iterations=    14 aa     0.318253        -2.41906        -1.22544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29373195     iterations=    10 aa      1.72934        -1.06355        0.602586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44638974     iterations=    12 aa      3.01607         1.03545        -1.54843    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61649492     iterations=    12 aa    -0.451716         1.05859         2.13330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38915316     iterations=    20 aa     -2.64492        -1.25731        -1.36912    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24454574     iterations=     9 aa      1.24877       -0.845194         1.22495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34563060     iterations=     5 aa     0.766217E-01    0.127145        -1.89482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47785066     iterations=    15 aa      2.34546        0.506571        0.938339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42484866     iterations=    12 aa    -0.773285       -0.523712       -0.296443    
guidesymopt> BEST orientation guidesym value     -20.61649492     for aa     -1.253451110        -1.840010218        0.1832648478     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3525243     RMS=    0.7792874247E-02
guidesymcheck> mean and sd:         0.4899574254        0.3296880667 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6773660599        1.6773660599       -3.3181562711
guidesymcheck> mean and sd:         0.5073111252        0.3802313546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.0945417259        3.2246392712       -3.3023922602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32232 E=    -119.408457133516     steps=  122 RMS= 0.64599E-02 Markov E=    -120.352524261806     t=     1957.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32233 E=    -119.339302161974     steps=  100 RMS= 0.61558E-02 Markov E=    -120.352524261806     t=     1957.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32234 E=    -119.651356663197     steps=   87 RMS= 0.64155E-02 Markov E=    -120.352524261806     t=     1957.8
guidesymopt> initial guidesym value for identity orientation=    -20.44983752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88015745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43773298     iterations=     8 aa     -1.34551        -1.88822         1.69061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43773298     iterations=     9 aa      1.10628       -0.662295       -0.255055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01968776     iterations=    15 aa     0.943556         2.05929        0.286942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59534357     iterations=    18 aa     -1.69002         1.40607        0.133061    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01968776     iterations=    21 aa      1.51812       -0.639168         3.29056    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01968776     iterations=    12 aa     0.175002       -0.993242         1.61432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67254595     iterations=    15 aa     -1.06354        -2.44618        -1.14204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36872254     iterations=     8 aa     0.264411        -1.24338        -1.96289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30338984     iterations=     7 aa      1.15747         1.23117       -0.486211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55897665     iterations=    18 aa    -0.184671        0.264820E-01     2.40199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47652319     iterations=    12 aa    -0.220056         1.28273        0.204860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51257421     iterations=    12 aa     -1.82223        -1.20177        0.457286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16359920     iterations=    10 aa     -1.29308       -0.918586E-01   -0.351343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91343201     iterations=    14 aa      1.27001         1.72656        0.237657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55897665     iterations=    10 aa     0.118475        0.123670        -1.97343    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54016013     iterations=    13 aa    -0.369889         1.93145         1.43435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67254595     iterations=    17 aa    -0.889075        0.884715E-01     1.14013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43389081     iterations=    10 aa    -0.510065E-02   -0.811581        0.160077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39270062     iterations=    15 aa     -1.40048        0.588345       -0.342800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43773298     iterations=    14 aa      1.28314       -0.187066        0.421915    
guidesymopt> BEST orientation guidesym value     -21.01968776     for aa      1.518120635       -0.6391684684         3.290558441     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6513567     RMS=    0.6415503993E-02
guidesymcheck> mean and sd:         0.4409831473        0.3194540328 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4422022850        0.3609478609 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.6798204055        2.4371679190       -3.4476192621
      52        1.9516822348        2.3964711046       -3.5310483341
guidesymcheck> suggest replacing atom       52 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32235 E=     -119.5989734131 steps=  137 RMS= 0.66984E-02                               t=     1957.9
guidesymcheck> suggest replacing atom       40 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32236 E=     -118.6978443432 steps=   88 RMS= 0.70853E-02                               t=     1958.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32237 E=    -119.330937710501     steps=  111 RMS= 0.50437E-02 Markov E=    -119.651356663197     t=     1958.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32238 E=    -119.505029271982     steps=   74 RMS= 0.75027E-02 Markov E=    -119.651356663197     t=     1958.1
guidesymopt> initial guidesym value for identity orientation=    -20.35734984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56158655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43206778     iterations=    24 aa     0.218232         1.40050       -0.123113    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76353903     iterations=    14 aa      1.27135         1.84636        0.110349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59007461     iterations=     9 aa     0.113297        0.131553        -2.10052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68724376     iterations=    10 aa     0.438119E-01     1.03297        -1.40120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43206778     iterations=    15 aa     0.307773        -1.71283        0.380111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68724376     iterations=    14 aa     -1.08068       -0.918337E-01     1.71298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68724376     iterations=     8 aa      1.02745        0.955815        -2.75239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62903878     iterations=    12 aa     0.234404       -0.816182       -0.389199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14831125     iterations=    15 aa     -1.58364        0.756724       -0.985217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20901263     iterations=     8 aa     -1.56583         1.69030       -0.623156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59218227     iterations=    12 aa     0.518426E-01    -1.11137        -1.10260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56158655     iterations=    12 aa      1.41935         2.17900        -1.41466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43206778     iterations=    11 aa    -0.525689        -1.65545       -0.335229    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77735266     iterations=    11 aa      1.62387         1.35570        0.447998E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68724376     iterations=    16 aa     -1.12103       -0.508339         2.31142    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15439200     iterations=     9 aa     -1.56160       -0.298669E-01    0.114575E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59007461     iterations=    13 aa      2.11736        -2.13999        0.918001E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68724376     iterations=    17 aa    -0.724985        -2.33207        -1.06148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49719442     iterations=    13 aa     0.942458         1.12238        -2.11585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59007461     iterations=    15 aa    -0.341111E-01    0.139476       -0.202740    
guidesymopt> BEST orientation guidesym value     -20.77735266     for aa      1.623865690         1.355703963        0.4479984886E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5050293     RMS=    0.7502744387E-02
guidesymcheck> mean and sd:         0.4744822855        0.3879774530 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6546087523        1.6546087523       -3.4151794527
      38        2.1316364342        2.1316364342       -3.5631133876
guidesymcheck> suggest replacing atom       38 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32239 E=     -118.2580373714 steps=   61 RMS= 0.65350E-02                               t=     1958.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32240 E=     -118.8173623507 steps=   96 RMS= 0.64128E-02                               t=     1958.2
guidesymcheck> mean and sd:         0.5076274152        0.3921331887 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32241 E=    -118.420891071011     steps=   75 RMS= 0.68515E-02 Markov E=    -119.505029271982     t=     1958.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32242 E=    -119.334729430754     steps=   91 RMS= 0.79527E-02 Markov E=    -119.505029271982     t=     1958.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32243 E=    -119.651374768417     steps=   73 RMS= 0.64449E-02 Markov E=    -119.505029271982     t=     1958.4
guidesymopt> initial guidesym value for identity orientation=    -20.50413565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62952182    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62952182     iterations=    14 aa    -0.406020E-01    -1.10085        -1.56750    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80160178     iterations=    13 aa      2.27148         1.35781         1.14857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59090317     iterations=    14 aa     -1.24005        0.296836        -2.43775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59090317     iterations=    17 aa     -1.24134        0.303128        -2.44543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61593370     iterations=     6 aa    -0.116273E-01    0.138580       -0.354688    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30394841     iterations=     6 aa    -0.623369         1.61637        -1.57495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60038857     iterations=    17 aa    -0.420236        -1.51584        -1.76294    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88536985     iterations=    10 aa     0.988397       -0.464524        -2.12915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48972235     iterations=     9 aa      1.16063       -0.536266       -0.542579E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80160178     iterations=    14 aa      2.40303        0.223873E-01    0.729419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13022638     iterations=    10 aa     0.217771         1.12328         2.71034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24646302     iterations=    16 aa     -1.20753       -0.716835        0.555978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39407544     iterations=     7 aa      2.06264       -0.900726       -0.113128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62952182     iterations=    18 aa     0.992000         1.11997         2.80644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80160178     iterations=    15 aa    -0.688385        0.510403        0.151080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29662021     iterations=     6 aa      2.15925        0.603232         2.13525    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88536985     iterations=    15 aa    -0.100103         1.01183         1.76730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78525475     iterations=    13 aa     0.513509        -1.26346         2.19805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61593370     iterations=    11 aa     0.405925         3.24333        0.852226E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38815550     iterations=    18 aa     0.246017        0.339412E-01    0.888747    
guidesymopt> BEST orientation guidesym value     -20.88536985     for aa     0.9883970629       -0.4645243150        -2.129150435     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6513748     RMS=    0.6444923142E-02
guidesymcheck> mean and sd:         0.4713990355        0.3402666829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5092531222        1.5092531222       -3.7805786699
guidesymcheck> mean and sd:         0.5017134268        0.3698992170 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32244 E=    -118.980474490068     steps=   88 RMS= 0.68971E-02 Markov E=    -119.651374768417     t=     1958.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32245 E=    -120.060710289494     steps=   77 RMS= 0.71981E-02 Markov E=    -119.651374768417     t=     1958.5
guidesymopt> initial guidesym value for identity orientation=    -20.28972694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64617860    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64007484     iterations=     9 aa     0.849156        -1.07038        -2.91163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33138155     iterations=    19 aa    -0.508190        -1.52382        -2.19767    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72369753     iterations=    15 aa     -1.05694        0.302020        -2.13999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48499955     iterations=    10 aa     -2.14180        0.409387        0.510749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67287448     iterations=     8 aa     -1.15239        0.870890        -2.36640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24863234     iterations=     7 aa     0.369586        -1.45219        -2.69888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22796562     iterations=     9 aa     0.246386       -0.745294E-01   -0.210046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22787678     iterations=    13 aa      1.99781        0.879769        -1.80274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34128846     iterations=     7 aa    -0.102666         3.20485        0.124548E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67287448     iterations=     8 aa      2.21730       -0.498365        -1.08582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64007484     iterations=    12 aa     -2.05151       -0.994198       -0.275431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48870840     iterations=    18 aa      1.32501       -0.604320         2.80466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55432864     iterations=    11 aa      2.40474        0.335293        0.862180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48499955     iterations=    14 aa     0.332175         2.39152        -1.17066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34128846     iterations=    14 aa    -0.738432        -2.99115       -0.386000E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55432864     iterations=     9 aa    -0.994266       -0.356776         1.96267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24863234     iterations=    15 aa     -1.66103        -1.41659        0.568196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64007484     iterations=     9 aa    -0.473954         1.04963         2.35535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24863234     iterations=    14 aa     0.917731        0.450237        0.434483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22787678     iterations=    23 aa     -1.08206        -1.16996        -1.49115    
guidesymopt> BEST orientation guidesym value     -20.72369753     for aa     -1.056944889        0.3020197172        -2.139987601     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0607103     RMS=    0.7198143655E-02
guidesymcheck> mean and sd:         0.4805809860        0.3557486239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4828954499        0.3836091885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.9201808210        2.5397962016       -3.7103848292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32246 E=    -118.972441475336     steps=   61 RMS= 0.65636E-02 Markov E=    -120.060710289494     t=     1958.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32247 E=    -119.141699767074     steps=   81 RMS= 0.73295E-02 Markov E=    -120.060710289494     t=     1958.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32248 E=    -119.588687831287     steps=  141 RMS= 0.69613E-02 Markov E=    -120.060710289494     t=     1958.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32249 E=    -120.060999109766     steps=   59 RMS= 0.74219E-02 Markov E=    -120.060710289494     t=     1958.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32250 E=    -120.061453985293     steps=   59 RMS= 0.59102E-02 Markov E=    -120.060999109766     t=     1958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32251 E=    -120.060361753069     steps=   58 RMS= 0.62473E-02 Markov E=    -120.061453985293     t=     1958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32252 E=    -120.060175694484     steps=   64 RMS= 0.73439E-02 Markov E=    -120.060361753069     t=     1958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32253 E=    -118.985313714762     steps=   95 RMS= 0.73606E-02 Markov E=    -120.060175694484     t=     1958.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32254 E=    -118.456362621330     steps=  265 RMS= 0.76688E-02 Markov E=    -120.060175694484     t=     1959.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32255 E=    -119.152436476919     steps=  113 RMS= 0.76698E-02 Markov E=    -120.060175694484     t=     1959.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32256 E=    -118.415183001392     steps=  116 RMS= 0.75609E-02 Markov E=    -120.060175694484     t=     1959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32257 E=    -120.060658324634     steps=   87 RMS= 0.70570E-02 Markov E=    -120.060175694484     t=     1959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32258 E=    -120.060472649433     steps=   61 RMS= 0.69621E-02 Markov E=    -120.060658324634     t=     1959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32259 E=    -119.575923168654     steps=   61 RMS= 0.55470E-02 Markov E=    -120.060472649433     t=     1959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32260 E=    -118.774129971844     steps=   87 RMS= 0.79239E-02 Markov E=    -120.060472649433     t=     1959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32261 E=    -118.629287985047     steps=  143 RMS= 0.62143E-02 Markov E=    -120.060472649433     t=     1959.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32262 E=    -120.039792650200     steps=  130 RMS= 0.62398E-02 Markov E=    -120.060472649433     t=     1959.5
guidesymopt> initial guidesym value for identity orientation=    -20.03728970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83140954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16990067     iterations=     9 aa    -0.441239         1.24153        0.597887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15525343     iterations=     8 aa     -1.74870       -0.814456        -1.57180    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83140954     iterations=     7 aa     -2.39238        0.807862       -0.989333    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83140954     iterations=    15 aa     0.730238        -1.26875        -3.15256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63231073     iterations=    12 aa     -1.15550        -2.43702        -1.12460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43346138     iterations=    16 aa    -0.222132         2.34775       -0.910383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43346138     iterations=     7 aa    -0.152991         2.36551       -0.938643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75439556     iterations=    10 aa     -1.04232        0.445907        -2.30737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11154995     iterations=    14 aa      1.98568        0.402902         2.46033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75439556     iterations=     6 aa      2.44274       -0.878357        -1.12806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24011076     iterations=     7 aa     -2.79614        0.548873       -0.569743E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32469893     iterations=    11 aa     0.841152       -0.401521        0.708210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09649963     iterations=    12 aa     0.874640        -1.41443        0.355544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24268976     iterations=     9 aa     -1.01365       -0.618152        -1.36754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63231073     iterations=    19 aa      1.11485         2.97155         1.28702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27295497     iterations=     9 aa    -0.863513        -2.53978         1.06504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09649963     iterations=    10 aa    -0.838181        -1.59349        -1.19693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09631496     iterations=     6 aa    -0.380789E-01   -0.987049E-01    -1.09366    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83140954     iterations=    17 aa     0.888134        0.139308        -1.03026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21581350     iterations=    11 aa     -1.56719       -0.617726        0.445771    
guidesymopt> BEST orientation guidesym value     -20.83140954     for aa     0.8881343697        0.1393077361        -1.030256605     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0397927     RMS=    0.6239799015E-02
guidesymcheck> mean and sd:         0.4970599825        0.3663812237 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.9857504563        1.9857504563       -3.3749100662
guidesymcheck> mean and sd:         0.4906469970        0.3449848166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.5761596680        2.1651805332       -3.6676189503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32263 E=    -120.151120059054     steps=   87 RMS= 0.49201E-02 Markov E=    -120.039792650200     t=     1959.6
guidesymopt> initial guidesym value for identity orientation=    -19.92159339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86050013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33190945     iterations=    11 aa     -1.52236         1.90866        0.798457E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06500728     iterations=     9 aa     0.935758        -1.00404       -0.771436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33776957     iterations=     9 aa      2.07325        -1.55650       -0.190914E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44275326     iterations=     9 aa    -0.334260         1.14681       -0.893321    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07607326     iterations=     7 aa     -1.82048        -1.05969        -1.96126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01624650     iterations=     9 aa    -0.118856E-01    0.501015         2.94102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03253241     iterations=    17 aa    -0.403711        -1.48598        -1.27246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41489982     iterations=    17 aa     -1.83131        0.490795        0.652118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16172832     iterations=     9 aa    -0.955023         2.20649        -1.53835    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86050013     iterations=     8 aa      1.04699       -0.375346        -2.08244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09512878     iterations=     8 aa     -1.35803       -0.659060         1.18818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49140080     iterations=    10 aa     0.873208       -0.405801        0.783440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17964186     iterations=     9 aa    -0.518475        0.397523        -1.07990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38394066     iterations=    15 aa      2.28981        0.594301        0.753217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09512878     iterations=    11 aa     0.178929         1.85792        -2.18329    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86050013     iterations=     7 aa      1.56932        -2.19960         1.28892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40693850     iterations=    18 aa     -1.72812       -0.860823       -0.194236E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66358629     iterations=    12 aa     0.797824E-01   -0.983732         1.41365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40693850     iterations=     6 aa     0.779379E-01     1.42675         1.77966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66358629     iterations=    11 aa     -1.45742         2.17712         1.20824    
guidesymopt> BEST orientation guidesym value     -20.86050013     for aa      1.569324814        -2.199600216         1.288922392     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1511201     RMS=    0.4920103588E-02
guidesymcheck> mean and sd:         0.4670266684        0.3252088256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6444482527        1.6444482527       -3.5560181695
guidesymcheck> mean and sd:         0.4627811478        0.3240729754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4543156273        1.9136441416       -3.4125245173
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32264 E=    -118.917714442904     steps=   79 RMS= 0.60903E-02 Markov E=    -120.151120059054     t=     1959.7
guidesymopt> initial guidesym value for identity orientation=    -20.27337994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02314780    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65205652     iterations=    20 aa    -0.291356E-01    0.576714        -1.71771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88311539     iterations=    10 aa      2.21427         1.29803         1.29470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33412281     iterations=    20 aa    -0.161262         2.63732        0.376953    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02314780     iterations=    12 aa      1.02843       -0.437628        -2.17022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66734201     iterations=    18 aa     -1.46686        -2.43879         1.51391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88311539     iterations=     7 aa     0.846292        -2.04601       -0.483354    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02314780     iterations=     8 aa      1.55851        -2.22195         1.27488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20049417     iterations=    11 aa     0.497557        -1.24987        -1.51443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66734201     iterations=    13 aa      1.07199        0.425463         1.82494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38508278     iterations=    11 aa    -0.452004        0.242297       -0.650777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40815802     iterations=    15 aa    -0.787527         1.10258         1.14959    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02314780     iterations=    16 aa      1.02722       -0.478244        -2.22914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20685419     iterations=    10 aa     -2.44790       -0.162130        0.245344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26708753     iterations=     9 aa    -0.446327        -1.87936       -0.896784    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66734201     iterations=    17 aa     -1.96934        0.909830        0.225367    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02314780     iterations=    23 aa     -2.15252       -0.790149       -0.452155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66734201     iterations=     6 aa    -0.668406        -1.21249        -2.57270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88311539     iterations=     8 aa      2.27700       -0.142893        0.762770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20288056     iterations=    11 aa     0.145691       -0.298281       -0.214845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29783853     iterations=    13 aa     -1.99908        0.762034         2.14288    
guidesymopt> BEST orientation guidesym value     -21.02314780     for aa     -2.152521126       -0.7901487638       -0.4521554544     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -118.9177144     RMS=    0.6090274407E-02
guidesymcheck> mean and sd:         0.4902594394        0.4182815358 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.0378043161        2.0378043161       -3.7943310011
      50        2.0570014108        2.0570014108       -2.4687434884
guidesymcheck> suggest replacing atom       50 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32265 E=     -119.1713552131 steps=   62 RMS= 0.61556E-02                               t=     1959.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32266 E=     -117.4733173809 steps=   95 RMS= 0.74071E-02                               t=     1959.8
guidesymcheck> mean and sd:         0.4564881617        0.3369761775 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5566943769        2.4539846279       -3.5786999503
guidesymcheck> new minimum improves the energy from     -118.9177144     to     -119.1713552    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32267 E=    -119.595154209604     steps=  114 RMS= 0.68326E-02 Markov E=    -119.171355213112     t=     1959.9
guidesymopt> initial guidesym value for identity orientation=    -20.34260862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12388150    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80675641     iterations=    12 aa     0.604063       -0.930881       -0.580807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53845092     iterations=    21 aa      1.09939        -1.00638       -0.995236E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75410842     iterations=    16 aa     -1.59166         1.05292         1.34649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83450915     iterations=     5 aa      1.85660         2.34092       -0.840844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08960778     iterations=    16 aa     0.285817         1.08683        -1.97943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29831706     iterations=    10 aa      2.51284        -1.38992        0.472736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80022807     iterations=     9 aa     -1.11957        0.242378        -2.12787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62540577     iterations=    10 aa    -0.102240        0.531522        -1.39930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93232641     iterations=    18 aa      1.53192       -0.629351         2.58715    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70010304     iterations=    13 aa      2.57316        -1.01656        -1.34916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75313457     iterations=     6 aa      1.09627        -1.00848        -2.14008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83450915     iterations=     8 aa     -2.31749        -1.80753        0.817409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80675641     iterations=    11 aa    -0.730017        -1.31147        -2.43718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80675641     iterations=    11 aa      1.20917        0.359882         1.70179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08960778     iterations=    12 aa    -0.694450        -2.39975        -1.12031    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12388150     iterations=     8 aa    -0.870663        0.947605         2.69136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75313457     iterations=     9 aa    -0.675493        -1.99240        0.935271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08960778     iterations=     9 aa      2.34182        0.207409E-01    0.804052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80022807     iterations=    10 aa    -0.198872       -0.921483        0.755366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80022807     iterations=     8 aa      1.61709         1.53752       -0.209133    
guidesymopt> BEST orientation guidesym value     -21.12388150     for aa     0.9958503577       -0.9378326424E-02    -1.557332855     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5951542     RMS=    0.6832571393E-02
guidesymcheck> mean and sd:         0.4785268284        0.3345700972 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4676920184        0.3209436583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5103259313        1.8455190459       -3.6268226622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32268 E=    -119.110399844708     steps=  121 RMS= 0.74121E-02 Markov E=    -119.595154209604     t=     1960.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32269 E=    -119.803461822122     steps=   82 RMS= 0.55315E-02 Markov E=    -119.595154209604     t=     1960.0
guidesymopt> initial guidesym value for identity orientation=    -20.39792196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17480597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44674009     iterations=     8 aa      1.29653        0.614577        -1.75293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58674693     iterations=    12 aa     -2.03277       -0.663989         1.43506    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17480597     iterations=    25 aa      1.21368        -1.66095       -0.174288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42554664     iterations=    11 aa     -1.48494       -0.450807        0.564295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44674009     iterations=    14 aa      1.42270        0.467602        -1.95352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03984092     iterations=    11 aa     -2.34413       -0.126475       -0.773055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03984092     iterations=    11 aa     0.645112        -2.39467         1.05885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56223117     iterations=     5 aa    -0.775779         1.59451         1.07357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43475711     iterations=    12 aa     0.694393       -0.331467        -2.60361    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17480597     iterations=     9 aa     0.513567        -2.05379       -0.644077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31540491     iterations=    11 aa     0.597190       -0.462603        -1.21069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88674067     iterations=    14 aa     0.300997         1.10564         1.44132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03984092     iterations=    17 aa     -1.78376         2.31932        -1.42951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39091352     iterations=    10 aa      1.80469       -0.250698       -0.288613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15572148     iterations=    10 aa     0.967083       -0.520371       -0.567577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37072622     iterations=    10 aa     0.310368        -2.30168         2.04885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76044996     iterations=     8 aa      1.68784         1.01677        -1.54791    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17480597     iterations=    14 aa    -0.825102        0.712636        0.156419    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17480597     iterations=    16 aa      1.83788       -0.964569        0.390688    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15572148     iterations=    14 aa    -0.954853        -2.33596         1.48208    
guidesymopt> BEST orientation guidesym value     -21.17480597     for aa      1.837883250       -0.9645688696        0.3906881264     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8034618     RMS=    0.5531489747E-02
guidesymcheck> mean and sd:         0.4799683524        0.4104518540 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7464372747        1.7464372747       -3.7884820547
       6        2.2887466500        2.2887466500       -3.5813525150
guidesymcheck> suggest replacing atom        6 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32270 E=     -119.2962883881 steps=  106 RMS= 0.73052E-02                               t=     1960.1
guidesymcheck> suggest replacing atom       62 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32271 E=     -119.2334576599 steps=  132 RMS= 0.64761E-02                               t=     1960.2
guidesymcheck> mean and sd:         0.4366991631        0.3266074325 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9634434694        4.2521901194       -3.4664360731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32272 E=    -118.526107370030     steps=  148 RMS= 0.78375E-02 Markov E=    -119.803461822122     t=     1960.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32273 E=    -119.587856235462     steps=  141 RMS= 0.71864E-02 Markov E=    -119.803461822122     t=     1960.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32274 E=    -119.379739461928     steps=   65 RMS= 0.76865E-02 Markov E=    -119.803461822122     t=     1960.4
guidesymopt> initial guidesym value for identity orientation=    -20.17118151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97985348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68107267     iterations=    18 aa     -1.09909        -1.78083        0.118864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63299980     iterations=     6 aa     -2.01630         1.10856        -1.38046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63338862     iterations=    15 aa     0.493405        -1.06182         2.48884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55800212     iterations=    10 aa      1.07943         1.95676        0.107858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68107267     iterations=    11 aa     -2.29472        0.157585E-01    -1.06415    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97985348     iterations=     6 aa     0.885961        -1.91755       -0.453304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99914911     iterations=    10 aa     -2.11883       -0.611615        0.465497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04633998     iterations=    10 aa      1.23370       -0.655222       -0.295893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40698658     iterations=     9 aa      2.35492        -1.01152       -0.606892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74849712     iterations=    14 aa    -0.777816        -1.29870       -0.949891    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97985348     iterations=    11 aa     0.654789E-01     1.19066        -1.54239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37645431     iterations=    13 aa      1.18983        -1.67532         1.61494    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97985348     iterations=    11 aa      1.72032        -1.17999        0.198062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63299980     iterations=     9 aa    -0.461048         1.41065         2.13387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48726771     iterations=    10 aa      2.13800       -0.170850        -1.05838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22021971     iterations=     8 aa     0.251786       -0.128178E-01    -1.36447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83173990     iterations=    17 aa     0.563647E-01     2.31113       -0.929202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68107267     iterations=     9 aa     0.120858        -2.20374        0.830294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23598031     iterations=    12 aa     -2.73507         1.29855        0.343169E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68107267     iterations=    10 aa      1.24790       -0.198972        -1.91949    
guidesymopt> BEST orientation guidesym value     -20.97985348     for aa    -0.8180921159E-01     1.152111291        -1.321399804     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3797395     RMS=    0.7686464064E-02
guidesymcheck> mean and sd:         0.4656054074        0.3641872426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8459355303        1.8459355303       -3.6020768858
guidesymcheck> mean and sd:         0.4805298847        0.3906087138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.1513230689        3.5480148558       -3.2192444649
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32275 E=    -118.578921736083     steps=   85 RMS= 0.71755E-02 Markov E=    -119.379739461928     t=     1960.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32276 E=    -119.612609338707     steps=  107 RMS= 0.72774E-02 Markov E=    -119.379739461928     t=     1960.6
guidesymopt> initial guidesym value for identity orientation=    -20.16135965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11510320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36181481     iterations=    11 aa      1.13555       -0.735680E-01    -1.09405    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33188867     iterations=     7 aa    -0.928387       -0.515581       -0.366783    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10940674     iterations=    13 aa    -0.886926       -0.785926       -0.968367    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52425556     iterations=    15 aa    -0.109970       -0.921833         1.49032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21395904     iterations=     9 aa      1.15461        -2.24982        -1.07376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63110891     iterations=    13 aa     -1.18908         1.95652       -0.248285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94805260     iterations=     7 aa      1.87128        -1.45026        -2.12397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82537800     iterations=    10 aa     0.875406         1.49092         2.06052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17288446     iterations=    12 aa     0.622411         1.61783         1.76635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25201453     iterations=    10 aa      1.10545        -2.04420        0.956068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52425556     iterations=    11 aa     0.842499         2.21555        0.553379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52425556     iterations=    12 aa      1.10254         2.06751        0.430525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33188867     iterations=    14 aa      1.84908        0.989608       -0.264554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06060497     iterations=    17 aa      1.71190        0.674487         1.50957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06060497     iterations=    13 aa     -1.22487        0.934437       -0.305704E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52425556     iterations=    10 aa      1.75283         1.49568        0.521192E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61744606     iterations=    19 aa     0.543527       -0.854684       -0.679906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10811986     iterations=    11 aa    -0.795287        -1.28393         2.17927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25201453     iterations=     8 aa     -1.23247        0.662042         2.56517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11441742     iterations=     9 aa     -1.21979        0.509661       -0.257040    
guidesymopt> BEST orientation guidesym value     -21.11510320     for aa    -0.3376891793        0.9989804543       -0.8580599942     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.6126093     RMS=    0.7277391391E-02
guidesymcheck> mean and sd:         0.4366651055        0.4163195020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2514274686        2.2514274686       -3.6019684060
guidesymcheck> mean and sd:         0.4531353136        0.4432081180 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.9402201992        2.5738782125       -3.5633131679
      24        2.2311489667        2.8749324204       -3.3742389939
guidesymcheck> suggest replacing atom       24 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32277 E=     -119.0801093240 steps=  115 RMS= 0.75208E-02                               t=     1960.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32278 E=     -119.2727194776 steps=   77 RMS= 0.63617E-02                               t=     1960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32279 E=    -118.531606129650     steps=   69 RMS= 0.64078E-02 Markov E=    -119.612609338707     t=     1960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32280 E=    -119.266959606695     steps=  153 RMS= 0.67438E-02 Markov E=    -119.612609338707     t=     1960.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32281 E=    -119.269096299095     steps=  178 RMS= 0.61457E-02 Markov E=    -119.612609338707     t=     1960.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32282 E=    -118.663785978167     steps=   98 RMS= 0.62430E-02 Markov E=    -119.612609338707     t=     1961.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32283 E=    -119.955312230569     steps=  175 RMS= 0.71166E-02 Markov E=    -119.612609338707     t=     1961.1
guidesymopt> initial guidesym value for identity orientation=    -19.96719448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30010944    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50279210     iterations=    13 aa     0.671763        -2.43279         1.00805    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03081067     iterations=    10 aa    -0.941648        -1.69757       -0.708287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21943110     iterations=    15 aa     0.793622         2.09274        0.635997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30010944     iterations=     7 aa      1.31517        -2.70545        0.500100E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93959594     iterations=    11 aa      1.31741         2.07174         1.01838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05679183     iterations=    12 aa      2.06230        -1.54796       -0.815688    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79155809     iterations=    14 aa     -1.02941        0.287062        0.985993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42269003     iterations=    25 aa      1.71583        -2.25161         1.66420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00843966     iterations=    20 aa    -0.352383         2.07331        -2.16153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00843966     iterations=    12 aa     -1.07863         1.40117        -1.53070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65549152     iterations=     5 aa    -0.685881        -1.23384        0.943453    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79256475     iterations=    12 aa     -1.09236        0.214746         1.03976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50279210     iterations=     8 aa     -1.75193        -1.45708       -0.106418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14902531     iterations=    25 aa      2.05223        0.219861         2.26966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23642952     iterations=     8 aa     0.213804         1.74355         1.86875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66599179     iterations=    12 aa    -0.357649         2.30944       -0.642115    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79256475     iterations=    14 aa      2.22135       -0.168111E-01    0.897203    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79155809     iterations=    13 aa      2.25731       -0.100363        0.880883    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79155809     iterations=    13 aa      1.06279        -1.84984       -0.277612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09521744     iterations=    14 aa     -1.85410       -0.497891E-02    0.789626    
guidesymopt> BEST orientation guidesym value     -20.79256475     for aa      2.221345954       -0.1681109644E-01    0.8972026119     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9553122     RMS=    0.7116565358E-02
guidesymcheck> mean and sd:         0.4762046953        0.4641519406 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.9494869750        1.9494869750       -3.6373079354
       6        2.0199504186        2.0199504186       -3.3839630554
      24        2.1294751666        2.1294751666       -3.3422445776
guidesymcheck> suggest replacing atom       24 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32284 E=     -118.7018501330 steps=   98 RMS= 0.79835E-02                               t=     1961.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32285 E=     -119.2308983904 steps=   72 RMS= 0.50750E-02                               t=     1961.3
guidesymcheck> mean and sd:         0.4594515804        0.4377809965 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8350443885        2.2955858327       -3.3159879510
      34        2.4902909795        2.6541808160       -3.4385656396
guidesymcheck> suggest replacing atom       34 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32286 E=     -118.7709382322 steps=   60 RMS= 0.72905E-02                               t=     1961.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32287 E=     -119.8484321246 steps=  145 RMS= 0.69994E-02                               t=     1961.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32288 E=    -119.510957376959     steps=  118 RMS= 0.72191E-02 Markov E=    -119.955312230569     t=     1961.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32289 E=    -118.892253053215     steps=  124 RMS= 0.79681E-02 Markov E=    -119.955312230569     t=     1961.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32290 E=    -118.835201508048     steps=   87 RMS= 0.74600E-02 Markov E=    -119.955312230569     t=     1961.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32291 E=    -119.198203651403     steps=  101 RMS= 0.63004E-02 Markov E=    -119.955312230569     t=     1961.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32292 E=    -119.728883977042     steps=  122 RMS= 0.58666E-02 Markov E=    -119.955312230569     t=     1961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32293 E=    -118.867015523527     steps=  162 RMS= 0.66138E-02 Markov E=    -119.955312230569     t=     1961.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32294 E=    -119.880449173764     steps=   85 RMS= 0.70272E-02 Markov E=    -119.955312230569     t=     1961.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32295 E=    -119.526357144878     steps=  119 RMS= 0.71089E-02 Markov E=    -119.955312230569     t=     1961.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32296 E=    -119.111747535735     steps=  126 RMS= 0.73706E-02 Markov E=    -119.955312230569     t=     1962.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32297 E=    -119.352030648671     steps=  166 RMS= 0.59864E-02 Markov E=    -119.955312230569     t=     1962.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32298 E=    -118.562712888619     steps=  185 RMS= 0.70393E-02 Markov E=    -119.955312230569     t=     1962.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32299 E=    -119.536758359942     steps=   91 RMS= 0.64060E-02 Markov E=    -119.955312230569     t=     1962.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32300 E=    -119.835702956692     steps=   88 RMS= 0.78293E-02 Markov E=    -119.955312230569     t=     1962.3
guidesymopt> initial guidesym value for identity orientation=    -19.98722036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65554560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93489417     iterations=     8 aa    -0.873063         1.76528        -1.13738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61493887     iterations=    10 aa      1.02033       -0.765957E-02    -1.44390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31914609     iterations=     8 aa     -1.79905       -0.641205        -2.18559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47905665     iterations=    13 aa    -0.856989        0.238296        -1.88464    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55709975     iterations=    10 aa    -0.348778        -1.01582        -2.06742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20776247     iterations=    17 aa    -0.913325E-01   -0.892119         2.21485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13133454     iterations=    12 aa      1.94496        0.978986        0.594126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13133454     iterations=     8 aa      1.29538        -1.93337        -1.05506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03420817     iterations=    10 aa     -1.67361        0.650851        0.317575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15354364     iterations=    10 aa     0.669599         1.89875       -0.448921    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47905665     iterations=    22 aa    -0.500470       -0.567498        0.232522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93489417     iterations=     9 aa      1.35021        0.319420        0.875842    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15354364     iterations=     9 aa     -1.21314         1.68227        0.781032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57902263     iterations=    11 aa     -2.30020       -0.260566        0.734085    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70912617     iterations=    16 aa     0.570474         1.13672        -2.14552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47905665     iterations=     8 aa    -0.845754E-01   -0.821355         1.40787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18894558     iterations=    10 aa     -1.96544         1.04073         1.63656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23028984     iterations=    10 aa    -0.775363        -1.70926         1.24959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55709975     iterations=    14 aa    -0.856364E-01     2.39241       -0.765614    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70912617     iterations=    12 aa     -1.06040        0.198034         1.18583    
guidesymopt> BEST orientation guidesym value     -20.70912617     for aa     0.5704737474         1.136716633        -2.145522527     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8357030     RMS=    0.7829302427E-02
guidesymcheck> mean and sd:         0.4891475311        0.4920086764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.9915896810        2.9915896810       -3.0440279909
guidesymcheck> mean and sd:         0.4728672850        0.4408933379 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      24        1.9324681632        2.2555238339       -3.5938804502
      22        1.9831154158        2.2676674075       -3.6191869957
       6        2.2191448896        2.2886696538       -3.1671538245
guidesymcheck> suggest replacing atom        6 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32301 E=     -119.0935357505 steps=   95 RMS= 0.69733E-02                               t=     1962.4
guidesymcheck> suggest replacing atom       24 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32302 E=     -119.8608157936 steps=  176 RMS= 0.63724E-02                               t=     1962.4
guidesymcheck> new minimum improves the energy from     -119.8357030     to     -119.8608158    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32303 E=    -119.011593248721     steps=  200 RMS= 0.75104E-02 Markov E=    -119.860815793634     t=     1962.6
guidesymopt> initial guidesym value for identity orientation=    -19.79675176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10673503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.54911296     iterations=    15 aa     0.129114E-01    0.592328        -2.56823    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51766680     iterations=    26 aa      2.26026        0.238841         1.04528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51766680     iterations=     8 aa    -0.900827        0.577150        0.407119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13645707     iterations=    12 aa    -0.250909        -1.00359        0.929303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23600445     iterations=    21 aa     0.521860E-01    -1.27381        -1.48678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27944137     iterations=    11 aa      1.09815       -0.475181        -1.67522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94959507     iterations=    10 aa      2.70611        -1.15120       -0.670730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55815620     iterations=     7 aa    -0.193010         2.29070        0.168722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13645707     iterations=    15 aa      1.16992       -0.998356         2.83408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23099675     iterations=    10 aa     0.957358        0.509208         2.60502    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51766680     iterations=    21 aa     -1.12869        0.143799         1.20126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13254127     iterations=    19 aa    -0.717993        -1.04231        -2.34939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27944137     iterations=    27 aa      1.66535        -2.27507         1.61044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13689829     iterations=     9 aa    -0.794455         1.97906       -0.802992E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80730827     iterations=    10 aa      2.01258       -0.606260         2.11764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27944137     iterations=    17 aa     0.945280        0.443175       -0.158901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95770763     iterations=    28 aa     -1.11265         1.14948        -1.04198    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51766680     iterations=    12 aa      1.40916        -1.53031       -0.384971E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51766680     iterations=     7 aa    -0.843646        0.649489        0.251269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87249404     iterations=    11 aa     -1.48775        0.468686        -2.37901    
guidesymopt> BEST orientation guidesym value     -20.51766680     for aa      1.409155104        -1.530310939       -0.3849711616E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8608158     RMS=    0.7510371472E-02
guidesymcheck> mean and sd:         0.4630987987        0.4072066758 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.6906447351        1.6906447351       -3.1198597511
      34        1.9340988392        1.9340988392       -3.3087856630
guidesymcheck> suggest replacing atom       34 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32304 E=     -119.4392980657 steps=  100 RMS= 0.55994E-02                               t=     1962.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32305 E=     -119.5562312062 steps=   91 RMS= 0.71123E-02                               t=     1962.7
guidesymcheck> mean and sd:         0.4462132461        0.3510747922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7835142540        1.9428772552       -3.6221129875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32306 E=    -119.603027573168     steps=   91 RMS= 0.70746E-02 Markov E=    -119.860815793634     t=     1962.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32307 E=    -119.362227863382     steps=   62 RMS= 0.71251E-02 Markov E=    -119.860815793634     t=     1962.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32308 E=    -120.010669439725     steps=   67 RMS= 0.58171E-02 Markov E=    -119.860815793634     t=     1962.8
guidesymopt> initial guidesym value for identity orientation=    -19.87691065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11888359    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18759162     iterations=    22 aa    -0.370314       -0.981721        0.743429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55663940     iterations=    16 aa     0.361830         2.92265       -0.534885    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27072619     iterations=    15 aa     -1.78446        -1.06362       -0.240696E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07630383     iterations=    11 aa     0.213891       -0.736745E-01    -1.83109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77581888     iterations=     7 aa    -0.175488         1.55857        0.445624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94658079     iterations=    10 aa     -1.11393        -1.74957         1.99497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18759162     iterations=     9 aa     -1.46669         2.12742         1.42117    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.32734523     iterations=     7 aa     0.877125       -0.549292E-01     1.60295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86830796     iterations=    12 aa     0.662405         1.97278         1.58631    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54075115     iterations=    15 aa      1.92364         1.94130         1.59680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18759162     iterations=     9 aa      1.94399        0.916125       -0.425751    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54075115     iterations=    12 aa      2.06362       -0.594002        0.627959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18759162     iterations=    16 aa    -0.396470       -0.967528        0.692330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23167644     iterations=     8 aa     -1.05880         1.70845       -0.401930    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54075115     iterations=    23 aa     -2.26082        -1.69414        -1.63855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98151421     iterations=     9 aa      1.33868        -2.26669         1.21356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11888359     iterations=    16 aa    -0.200086        0.216521E-01     2.40390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83824870     iterations=    13 aa      1.38456       -0.535271       -0.733469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89390176     iterations=    16 aa    -0.957933        -1.29624        -1.38434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77780604     iterations=    14 aa      1.93639       -0.224819         2.42990    
guidesymopt> BEST orientation guidesym value     -20.54075115     for aa      2.063621598       -0.5940020769        0.6279593090     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0106694     RMS=    0.5817124906E-02
guidesymcheck> mean and sd:         0.4696051826        0.4174103485 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.9449148547        1.9449148547       -3.1736111544
      20        1.9590407709        1.9590407709       -3.2095886513
guidesymcheck> suggest replacing atom       20 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32309 E=     -118.9425405781 steps=   77 RMS= 0.69022E-02                               t=     1962.9
guidesymcheck> suggest replacing atom       34 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32310 E=     -119.1628594718 steps=   80 RMS= 0.76974E-02                               t=     1963.0
guidesymcheck> mean and sd:         0.4471143068        0.3508734951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7331796239        2.0072938192       -2.7475732928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32311 E=    -119.417135605834     steps=  122 RMS= 0.70019E-02 Markov E=    -120.010669439725     t=     1963.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32312 E=    -119.245641281777     steps=   92 RMS= 0.72862E-02 Markov E=    -120.010669439725     t=     1963.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32313 E=    -119.568929911568     steps=   59 RMS= 0.69766E-02 Markov E=    -120.010669439725     t=     1963.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32314 E=    -119.928694632981     steps=   85 RMS= 0.55947E-02 Markov E=    -120.010669439725     t=     1963.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.01545630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23647562    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61583430     iterations=    13 aa      2.19734       -0.203335        0.857974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00214120     iterations=     9 aa    -0.353043        -1.07872         2.31869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06026343     iterations=     9 aa      1.92020       -0.845083         1.88069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38446060     iterations=    15 aa     -2.05827       -0.457827       -0.344810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17226461     iterations=     9 aa     -1.31958        0.255657       -0.204847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40204766     iterations=    11 aa     0.698844         2.03642        0.545754    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26615023     iterations=    10 aa     0.537154E-01    -3.03796        0.276459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23647562     iterations=    11 aa    -0.160003E-01    0.140456       -0.495808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17226461     iterations=    10 aa      1.62238       -0.870813       -0.598851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23803738     iterations=    15 aa    -0.114398         1.02669         1.95152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05759986     iterations=    14 aa    -0.939173        -1.67256         1.41073    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61583430     iterations=     8 aa      2.18980       -0.232280        0.843187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47683631     iterations=     9 aa     -2.13792       -0.740713         1.28815    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61583430     iterations=    14 aa     -1.06988        -2.19144        -1.33290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05759986     iterations=     8 aa     0.304129         1.84907         2.04926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23647562     iterations=     9 aa    -0.708977E-01    -3.01007       -0.792935E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05759986     iterations=     9 aa     -1.61812       -0.529255        0.350591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00214120     iterations=    10 aa      1.46779         1.98530        0.929936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47683631     iterations=    16 aa     -1.05853         1.70311       -0.368432    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61583430     iterations=    14 aa    -0.198585         1.09610        -1.03132    
guidesymopt> BEST orientation guidesym value     -20.61583430     for aa      2.197335706       -0.2033346430        0.8579736277     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9286946     RMS=    0.5594679167E-02
guidesymcheck> mean and sd:         0.4972014204        0.4232937888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0146222227        2.0146222227       -3.3281364434
guidesymcheck> mean and sd:         0.4574121629        0.3534488154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8431557873        2.1353570464       -2.5772655344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32315 E=    -120.314855196058     steps=  139 RMS= 0.79170E-02 Markov E=    -119.928694632981     t=     1963.3
guidesymopt> initial guidesym value for identity orientation=    -19.63265235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.70907614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.99304398     iterations=     6 aa      1.32925        -1.11215        -2.51220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83581662     iterations=    11 aa    -0.132964         1.93028        -2.26369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83121803     iterations=    13 aa     -1.30301       -0.937727        0.776173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77939487     iterations=    15 aa      1.73411        0.390345       -0.258961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70907614     iterations=     8 aa     -2.05248         2.33083       -0.975223E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90701446     iterations=    13 aa     0.778439        0.772801        -1.06272    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.27944983     iterations=    15 aa      1.79982         1.05547        -1.67875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00089022     iterations=     8 aa      1.49622        0.581837E-01    -1.11616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97565932     iterations=    11 aa     -2.23126        -1.37054        -1.32051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60076113     iterations=    10 aa      1.84681        -2.58596       -0.473593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80529883     iterations=     8 aa    -0.521046         1.25776       -0.211110E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09155863     iterations=    16 aa    -0.178583        -2.23993        0.713887    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.27990523     iterations=    42 aa     0.937903        -1.04114         2.82287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13322955     iterations=    10 aa     -2.05667         1.58750       -0.207040    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65893459     iterations=    14 aa     -2.38323       -0.291472        0.923622    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67728724     iterations=    13 aa     -1.67626        -2.06441        -1.47139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65893459     iterations=    11 aa     0.771056       -0.512424        0.332137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27990523     iterations=    18 aa     -1.02287        0.101247        -1.52293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13322955     iterations=    10 aa     0.131155       -0.645962        -1.93054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65987781     iterations=     7 aa      1.68995        -1.96609        0.588825    
guidesymopt> BEST orientation guidesym value     -20.67728724     for aa     -1.676257838        -2.064413407        -1.471394372     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3148552     RMS=    0.7916958693E-02
guidesymcheck> mean and sd:         0.4177970451        0.3284802326 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4673916151        1.4673916151       -3.3430253398
guidesymcheck> mean and sd:         0.4154276416        0.3264935952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8742181913        2.4490091284       -3.6285254503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32316 E=    -119.347422812094     steps=   82 RMS= 0.73319E-02 Markov E=    -120.314855196058     t=     1963.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32317 E=    -119.165354577292     steps=  128 RMS= 0.72519E-02 Markov E=    -120.314855196058     t=     1963.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32318 E=    -119.997279551326     steps=  177 RMS= 0.73558E-02 Markov E=    -120.314855196058     t=     1963.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32319 E=    -120.295321960051     steps=  106 RMS= 0.72591E-02 Markov E=    -120.314855196058     t=     1963.6
guidesymopt> initial guidesym value for identity orientation=    -19.68898866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93518893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87267584     iterations=    14 aa      1.20658         1.01850        -2.85889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17812108     iterations=     7 aa     -1.13602         2.02898         1.06269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39141252     iterations=     7 aa     0.878267        -1.21971        0.722522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02112822     iterations=    17 aa      1.12870        0.874050        0.918508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39999507     iterations=    19 aa      2.01038        0.944133       -0.359903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12231716     iterations=     9 aa     -2.37942        0.939853        0.419402E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20417277     iterations=    11 aa      1.41004       -0.840050         2.20156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60812335     iterations=     8 aa      2.09101        -1.70925       -0.373063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69643972     iterations=     9 aa     0.766273       -0.560686        0.296350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02112822     iterations=    11 aa     -1.73525       -0.389837        0.163172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31126912     iterations=     9 aa      1.31832         2.11412        -1.65034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31126912     iterations=    10 aa     -1.97494        0.415769        0.632928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69643972     iterations=    11 aa    -0.643432         2.15602       -0.540398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32725691     iterations=    17 aa      1.19956       -0.514841        -2.33832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39971031     iterations=    16 aa      2.38898       -0.203924       -0.942088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01923540     iterations=    11 aa    -0.344578        -1.05432        -1.30519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92048872     iterations=    10 aa      1.43374         2.97523        0.109850    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20417277     iterations=     9 aa     0.931394        -1.11394         1.67701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93518893     iterations=     7 aa    -0.773505        0.517412         2.37456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97712420     iterations=     7 aa     0.349420        0.959589       -0.158032    
guidesymopt> BEST orientation guidesym value     -20.87267584     for aa      1.206581364         1.018496549        -2.858889326     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2953220     RMS=    0.7259079940E-02
guidesymcheck> mean and sd:         0.4106749361        0.3468013452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9507260289        1.9507260289       -3.6314732490
guidesymcheck> mean and sd:         0.4142972582        0.3325381273 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32320 E=    -119.562400320507     steps=  145 RMS= 0.71010E-02 Markov E=    -120.295321960051     t=     1963.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32321 E=    -119.613543571972     steps=   96 RMS= 0.64476E-02 Markov E=    -120.295321960051     t=     1963.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32322 E=    -119.832655678311     steps=   67 RMS= 0.79549E-02 Markov E=    -120.295321960051     t=     1963.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32323 E=    -119.144773801056     steps=   94 RMS= 0.69689E-02 Markov E=    -120.295321960051     t=     1963.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32324 E=    -120.337626160789     steps=   96 RMS= 0.56944E-02 Markov E=    -120.295321960051     t=     1964.0
guidesymopt> initial guidesym value for identity orientation=    -19.87693494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41329984    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41329984     iterations=    11 aa    -0.824684E-01    -1.06679         1.37919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84062831     iterations=    16 aa     -2.01308        0.977445        0.781738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10266860     iterations=    12 aa     -1.22089        -1.29907        0.188929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98830157     iterations=    14 aa      1.39836       -0.605100        0.981190    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03171574     iterations=    13 aa    -0.101656        0.129243         1.08051    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08715752     iterations=     9 aa     -1.17906       -0.505941         2.10571    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76222125     iterations=    14 aa     -1.21830         1.85687       -0.226995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17739337     iterations=     9 aa    -0.519942       -0.914075       -0.317218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41329984     iterations=     9 aa     0.752584         2.08628        0.551455    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08715752     iterations=     9 aa     0.383250         1.18790        -1.98192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49527783     iterations=    16 aa      1.38236       -0.827813         1.39424    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76222125     iterations=     9 aa    -0.852676        -1.03139        -2.65509    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08715752     iterations=     8 aa     -1.14616       -0.834901E-01     1.52928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16543726     iterations=    10 aa     -1.87035       -0.607193       -0.716345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03171574     iterations=     7 aa      2.92734         1.22829        0.239799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76222125     iterations=    22 aa     -2.14785        0.705411        0.511411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49527783     iterations=     9 aa      1.43369       -0.774955         1.46134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16543726     iterations=    10 aa     0.105483        -2.03973         1.02138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49527783     iterations=    14 aa     -1.57179       -0.873569        -1.91785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76222125     iterations=    23 aa     0.720520       -0.590481        0.182538    
guidesymopt> BEST orientation guidesym value     -21.08715752     for aa     -1.179064493       -0.5059413841         2.105708914     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3376262     RMS=    0.5694380732E-02
guidesymcheck> mean and sd:         0.3914221049        0.3589735594 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.0232994325        2.0232994325       -3.5881795906
guidesymcheck> mean and sd:         0.3614891888        0.2812918151 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32325 E=    -119.275542868734     steps=   97 RMS= 0.71158E-02 Markov E=    -120.337626160789     t=     1964.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32326 E=    -120.313716472778     steps=  165 RMS= 0.74142E-02 Markov E=    -120.337626160789     t=     1964.2
guidesymopt> initial guidesym value for identity orientation=    -19.97386721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37447394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18344552     iterations=     7 aa     -1.32297        -1.22103        0.130270    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11126084     iterations=     8 aa    -0.934807        0.483746        0.450393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80914806     iterations=     7 aa    -0.101533E-01     3.07778        0.799951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56445577     iterations=     9 aa      1.97938        0.842771       -0.405977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62480556     iterations=    15 aa    -0.741607        -1.31844        -1.13152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48311157     iterations=    11 aa     -2.23046       -0.463900       -0.780601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37344651     iterations=    10 aa     -1.48237       -0.279928        -1.75318    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11126084     iterations=     7 aa      1.63305        -1.31947        0.557208E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03472148     iterations=     9 aa     0.886281       -0.114015E-01    -2.55159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56445577     iterations=    26 aa     0.933799         1.94363        0.440731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48311157     iterations=     7 aa      1.17744       -0.329081        -2.12658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62480556     iterations=    11 aa     -1.32019        -1.03365        -1.73972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71686099     iterations=    20 aa      1.59459         2.16991        -1.30552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03472148     iterations=    10 aa     0.539645        0.441352        -1.23124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03472148     iterations=     6 aa      1.69598        -2.05266        0.724726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48311157     iterations=     8 aa     -1.34378        -1.69741       -0.563011E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48311157     iterations=    12 aa     0.376662E-01     1.03859         1.15016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16838065     iterations=     7 aa     0.511458         1.53944         1.80844    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44785249     iterations=    14 aa      1.48578        0.896686        0.857049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16115000     iterations=    19 aa    -0.939439        0.531446         1.30358    
guidesymopt> BEST orientation guidesym value     -21.11126084     for aa      1.633054503        -1.319468212        0.5572083244E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3137165     RMS=    0.7414210046E-02
guidesymcheck> mean and sd:         0.3710404771        0.2855402727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.2967922895        1.2967922895       -3.2962332217
guidesymcheck> mean and sd:         0.3729785149        0.2891880732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4907403567        2.5575018100       -3.5509994590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32327 E=    -119.545070502316     steps=   83 RMS= 0.51516E-02 Markov E=    -120.313716472778     t=     1964.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32328 E=    -119.879878259671     steps=   80 RMS= 0.70817E-02 Markov E=    -120.313716472778     t=     1964.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32329 E=    -120.310933034709     steps=   88 RMS= 0.68737E-02 Markov E=    -120.313716472778     t=     1964.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32330 E=    -119.927488930395     steps=   67 RMS= 0.74377E-02 Markov E=    -120.310933034709     t=     1964.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32331 E=    -120.313228565390     steps=   73 RMS= 0.78653E-02 Markov E=    -120.310933034709     t=     1964.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32332 E=    -119.142657394802     steps=   77 RMS= 0.66045E-02 Markov E=    -120.313228565390     t=     1964.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32333 E=    -119.694786055788     steps=  131 RMS= 0.75352E-02 Markov E=    -120.313228565390     t=     1964.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32334 E=    -120.314805773992     steps=   81 RMS= 0.49152E-02 Markov E=    -120.313228565390     t=     1964.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32335 E=    -119.861990838572     steps=   57 RMS= 0.52625E-02 Markov E=    -120.314805773992     t=     1964.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32336 E=    -119.136173409531     steps=   63 RMS= 0.68626E-02 Markov E=    -120.314805773992     t=     1964.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32337 E=    -120.179807126497     steps=   72 RMS= 0.65375E-02 Markov E=    -120.314805773992     t=     1964.7
guidesymopt> initial guidesym value for identity orientation=    -19.70382441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76644262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02947312     iterations=     7 aa      2.41341        -1.01915         1.53044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99341794     iterations=    11 aa    -0.879467        -1.44895       -0.353937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79288866     iterations=    11 aa     0.368002         1.18522        -1.91521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51942345     iterations=    10 aa     -2.29507        0.379474E-02     1.85110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40966063     iterations=    17 aa    -0.498495       -0.641000        0.750930E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30191094     iterations=     9 aa     -2.37760        0.900596E-02   -0.962256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30191094     iterations=    10 aa     -2.40695        0.855565        -1.24625    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76644262     iterations=    11 aa    -0.863794         2.09307       -0.356544    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79288866     iterations=    15 aa    -0.678730        0.780943       -0.989589E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76644262     iterations=    21 aa     0.242190       -0.900405       -0.854938    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79288866     iterations=    12 aa      1.39714        -1.57831       -0.543128E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01543910     iterations=     9 aa     -1.85589       -0.337249         2.15212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51942345     iterations=    13 aa    -0.206067E-01    -1.37428       -0.278890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96165597     iterations=    16 aa     -1.29050        -2.00951         1.76213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48050440     iterations=    11 aa     0.233679         2.30414        0.827204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51942345     iterations=     9 aa     -1.60069       -0.726490        -2.07322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48050440     iterations=    10 aa    -0.556985       -0.790595        0.452931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10680207     iterations=    10 aa     -1.00427         1.76994         1.12970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92144811     iterations=    21 aa     0.426537       -0.895548        -1.80888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76644262     iterations=    10 aa    -0.631932         2.19438       -0.473168    
guidesymopt> BEST orientation guidesym value     -20.79288866     for aa      1.397144152        -1.578312201       -0.5431280665E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1798071     RMS=    0.6537544464E-02
guidesymcheck> mean and sd:         0.4259818530        0.3331001693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316051333        0.3514149249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5583705646        1.7532963511       -3.2058107454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32338 E=    -118.870688304543     steps=  147 RMS= 0.75226E-02 Markov E=    -120.179807126497     t=     1964.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32339 E=    -117.886003688084     steps=  130 RMS= 0.69109E-02 Markov E=    -120.179807126497     t=     1964.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32340 E=    -120.209766456366     steps=   75 RMS= 0.56957E-02 Markov E=    -120.179807126497     t=     1964.9
guidesymopt> initial guidesym value for identity orientation=    -19.80842715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72066247    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14996789     iterations=    17 aa     0.245405E-01    0.180126       -0.295733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33597355     iterations=    14 aa    -0.287166         1.52303         1.71629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98908834     iterations=    14 aa     0.711391       -0.287956        -2.20759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15390944     iterations=    10 aa    -0.854492        -2.58080       -0.623759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98908834     iterations=    10 aa      2.04608        -2.17954        0.947566    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86304947     iterations=    11 aa    -0.577500        0.866548       -0.333157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11946597     iterations=     7 aa     -2.19137       -0.719932        -1.09092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93506016     iterations=     7 aa     -1.94651         1.29485       -0.523322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64582588     iterations=    13 aa     0.932836        -1.68373        -1.53547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13563588     iterations=    10 aa     -1.93680         1.26152         1.67550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72066247     iterations=    26 aa     0.786532       -0.402395        0.627772    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86304947     iterations=    14 aa    -0.341539        -2.28081        -1.04551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55612151     iterations=    10 aa     0.538280E-01    -1.03883         1.62262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34495483     iterations=     8 aa     0.634571        0.729360       -0.454401E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64582588     iterations=    15 aa    -0.986136E-01     2.06552        -2.25168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47756437     iterations=    13 aa     -1.57062       -0.764692        -2.02680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33597355     iterations=     8 aa     -1.93791        0.997343        -1.57596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34495483     iterations=     7 aa    -0.808134E-01     1.05815         1.40399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22371114     iterations=     7 aa    -0.204159       -0.708730        -2.48198    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14996789     iterations=    11 aa    -0.857970E-01    0.166959        0.921051    
guidesymopt> BEST orientation guidesym value     -20.86304947     for aa    -0.3415391159        -2.280806456        -1.045511354     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2097665     RMS=    0.5695739435E-02
guidesymcheck> mean and sd:         0.4071736463        0.3205852626 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4562837080        1.4562837080       -3.8426146896
guidesymcheck> mean and sd:         0.4149202556        0.3200846577 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5107441535        1.6392147031       -3.2019515634
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32341 E=    -119.707633142721     steps=  112 RMS= 0.63170E-02 Markov E=    -120.209766456366     t=     1965.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32342 E=    -120.209669295394     steps=   58 RMS= 0.62599E-02 Markov E=    -120.209766456366     t=     1965.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32343 E=    -120.209917040273     steps=   67 RMS= 0.72562E-02 Markov E=    -120.209669295394     t=     1965.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32344 E=    -119.706905547832     steps=  195 RMS= 0.56750E-02 Markov E=    -120.209917040273     t=     1965.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32345 E=    -119.377892465832     steps=  127 RMS= 0.74620E-02 Markov E=    -120.209917040273     t=     1965.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32346 E=    -120.007058792255     steps=   84 RMS= 0.79682E-02 Markov E=    -120.209917040273     t=     1965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32347 E=    -120.210009743781     steps=  101 RMS= 0.69514E-02 Markov E=    -120.209917040273     t=     1965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32348 E=    -120.083001780333     steps=  118 RMS= 0.66612E-02 Markov E=    -120.210009743781     t=     1965.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32349 E=    -119.732094252433     steps=  105 RMS= 0.77449E-02 Markov E=    -120.210009743781     t=     1965.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32350 E=    -118.901641680018     steps=  114 RMS= 0.68253E-02 Markov E=    -120.210009743781     t=     1965.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32351 E=    -119.335898008289     steps=  121 RMS= 0.62779E-02 Markov E=    -120.210009743781     t=     1965.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32352 E=    -118.749137446808     steps=  117 RMS= 0.72671E-02 Markov E=    -120.210009743781     t=     1965.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32353 E=    -120.213588063321     steps=  105 RMS= 0.64824E-02 Markov E=    -120.210009743781     t=     1965.7
guidesymopt> initial guidesym value for identity orientation=    -19.36779696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91994032    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76167812     iterations=     6 aa     -1.12571        -2.24341         1.87099    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25838593     iterations=     8 aa    -0.332816         1.06154        -1.08022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73054721     iterations=    12 aa    -0.647779E-01    0.176892        0.801318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91994032     iterations=     8 aa      1.97802        0.888402       -0.301089    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.26214994     iterations=     9 aa      2.32295        0.345232         1.17278    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26214994     iterations=    12 aa     0.882799         1.10509        -2.38173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.40630698     iterations=     9 aa     -2.67104       -0.336383       -0.978521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07109844     iterations=    11 aa      1.75985       -0.702571E-01   -0.112485    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26214994     iterations=     9 aa     -1.26190       -0.438887         2.16575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58343333     iterations=    11 aa    -0.475097        0.470118        -1.00552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99739625     iterations=    21 aa    -0.204503         2.29507       -0.826608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88473206     iterations=     7 aa      1.51390         2.37194        -1.19631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99739625     iterations=    19 aa     0.470465       -0.866068       -0.630208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61082714     iterations=     7 aa      1.30758        0.260390         2.41490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73054721     iterations=    11 aa     0.105564        0.160657        -1.05802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93203260     iterations=    10 aa     -2.26903       -0.189098       -0.940570    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.26214994     iterations=    13 aa     -2.00588        -1.77762        -1.55347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91661899     iterations=    20 aa     -2.25304        -1.69780         1.21212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93203260     iterations=    12 aa      1.10906        0.166505        -1.37274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01404393     iterations=     9 aa     0.590790         1.68537       -0.607985    
guidesymopt> BEST orientation guidesym value     -20.26214994     for aa     0.8827993658         1.105089641        -2.381729484     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2135881     RMS=    0.6482419339E-02
guidesymcheck> mean and sd:         0.4968003515        0.3779665473 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4781905736        0.3672008953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6452351106        3.0446726712       -3.3478440928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32354 E=    -120.139946328021     steps=   72 RMS= 0.73261E-02 Markov E=    -120.213588063321     t=     1965.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32355 E=    -120.298480895960     steps=   87 RMS= 0.59148E-02 Markov E=    -120.213588063321     t=     1965.9
guidesymopt> initial guidesym value for identity orientation=    -19.56564972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10024214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03542288     iterations=     9 aa     0.705772       -0.571399        0.185738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77575658     iterations=     9 aa    -0.715297       -0.217197        -1.14500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66484774     iterations=     7 aa    -0.247850         1.30217        0.500628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01363252     iterations=    15 aa     0.969829         1.46421         1.25750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65670915     iterations=     7 aa    -0.898849         1.12061        0.503201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70681514     iterations=    13 aa     -1.34376        -2.45887         1.09492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77575658     iterations=     8 aa    -0.821984        0.637524E-01    -1.84942    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.10024214     iterations=    19 aa      1.03508       -0.684273E-01    -1.64672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03542288     iterations=    14 aa     0.851421       -0.366376        0.695152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09156125     iterations=    11 aa     0.447792        -1.31425        0.468448    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.10024214     iterations=    15 aa      1.07475       -0.520258        -2.32936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.49682273     iterations=    17 aa    -0.247736        0.631552        0.746693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78390060     iterations=    23 aa     0.527615         2.99395       -0.508236    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.10024214     iterations=    12 aa    -0.737906        -2.14358        0.445556    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26486842     iterations=    12 aa     -1.13999        0.149970         1.43526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88640105     iterations=     7 aa     0.393234E-01     1.93411        0.231875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01363252     iterations=    11 aa    -0.326460         2.17380        -2.26160    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.26486842     iterations=    12 aa     0.360211         1.14394        -1.69951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09156125     iterations=    12 aa      2.07905        0.329204         2.55403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20646626     iterations=    10 aa     -1.17609       -0.253384         1.55072    
guidesymopt> BEST orientation guidesym value     -20.26486842     for aa     -1.139994991        0.1499702563         1.435258201     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2984809     RMS=    0.5914777993E-02
guidesymcheck> mean and sd:         0.5105667290        0.4642228879 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.9864867583        1.9864867583       -3.2027333986
      47        2.1796526500        2.1796526500       -2.7448425318
      58        2.4478137682        2.4478137682       -3.5789539854
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32356 E=     -120.2987029884 steps=   63 RMS= 0.58826E-02                               t=     1965.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32357 E=     -119.7781196940 steps=   79 RMS= 0.60681E-02                               t=     1966.0
guidesymcheck> mean and sd:         0.4816069568        0.3647091251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6478178793        2.3184483234       -2.7778436380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32358 E=    -119.777776324991     steps=   64 RMS= 0.71671E-02 Markov E=    -120.298480895960     t=     1966.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32359 E=    -120.494435361032     steps=  131 RMS= 0.57091E-02 Markov E=    -120.298480895960     t=     1966.1
guidesymopt> initial guidesym value for identity orientation=    -19.88137330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88615689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27424297     iterations=     9 aa     0.658126         2.12044        0.637937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43831291     iterations=     8 aa    -0.922268        0.636881        0.188330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28827215     iterations=    12 aa     0.724115         1.63401       -0.463497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18598494     iterations=    13 aa     0.410983         2.45098       -0.869590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28827215     iterations=     8 aa     0.621403         1.66724       -0.376683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71413700     iterations=    13 aa     -2.21500        0.431857E-01     1.04948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10749431     iterations=     7 aa      1.02319        0.417500       -0.948314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64616892     iterations=    10 aa     -1.38036        -1.50395        -1.15208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70505536     iterations=     8 aa     0.293874        0.160133        -2.86538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28827215     iterations=    17 aa    -0.435020        -1.31752       -0.371358    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58098038     iterations=    12 aa     0.528182         1.08493        -1.96140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18598494     iterations=    14 aa     -1.13668         2.01637       -0.229483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.55687001     iterations=    18 aa     0.143918         1.86974       -0.912157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43831291     iterations=    13 aa      1.36458        -1.49768       -0.154513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27424297     iterations=    12 aa    -0.564717         2.36709         1.17155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10749431     iterations=     9 aa     0.930004        0.553385       -0.680328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28827215     iterations=    11 aa      1.09348        -1.09023         1.44975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75128922     iterations=     8 aa      2.25472       -0.772065         1.23569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18598494     iterations=    15 aa     -2.22685        0.775192        0.501494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99453830     iterations=     9 aa     -1.43246         1.05479        -1.09178    
guidesymopt> BEST orientation guidesym value     -20.58098038     for aa     0.5281818537         1.084931285        -1.961400536     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4944354     RMS=    0.5709127972E-02
guidesymcheck> mean and sd:         0.5200201236        0.4980635003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.8850758498        2.8850758498       -3.6375112621
guidesymcheck> mean and sd:         0.4633289720        0.3823784985 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6161175001        2.7944701094       -3.4184117277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32360 E=    -119.953548962317     steps=   58 RMS= 0.75640E-02 Markov E=    -120.494435361032     t=     1966.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32361 E=    -119.874688999989     steps=  135 RMS= 0.78886E-02 Markov E=    -120.494435361032     t=     1966.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32362 E=    -119.312299948771     steps=   80 RMS= 0.52508E-02 Markov E=    -120.494435361032     t=     1966.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32363 E=    -120.736317835958     steps=  112 RMS= 0.66317E-02 Markov E=    -120.494435361032     t=     1966.4
guidesymopt> initial guidesym value for identity orientation=    -19.94393203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35627457    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35627457     iterations=    21 aa    -0.714511       -0.635539        0.383188    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35627457     iterations=    22 aa    -0.969382       -0.106628       -0.755856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72652114     iterations=     7 aa      1.19274       -0.943655       -0.324376    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52987166     iterations=    10 aa      1.79454        -1.14574        0.167885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79660358     iterations=     6 aa     -2.00501        0.137685        -1.84323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99174782     iterations=    16 aa     0.656761       -0.673034E-02    0.985818    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52987166     iterations=     8 aa     -1.09905        -2.29286        -1.36857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02925249     iterations=    10 aa    -0.547607        -1.29278        0.958303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.54363428     iterations=    10 aa    -0.483650        -1.54283        -1.90987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14525772     iterations=    14 aa     -2.26283       -0.460044       -0.663837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00663881     iterations=    17 aa     0.711829       -0.452932        0.507546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89454674     iterations=     9 aa     0.364506         1.89976        0.154913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82882062     iterations=     7 aa     -2.19240        0.498369         1.90729    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.52987166     iterations=    15 aa    -0.418289        0.962791       -0.820445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99174782     iterations=     8 aa     -2.48250       -0.975437        0.677468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70374950     iterations=    13 aa     -1.84703        0.388852       -0.645495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99174782     iterations=    11 aa    -0.696198         2.53670       -0.603554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82882062     iterations=     9 aa    -0.627693         1.65187        0.642801    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52987166     iterations=    11 aa    -0.720227        0.719366       -0.136190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35627457     iterations=    14 aa      2.13634        0.556111       -0.297049    
guidesymopt> BEST orientation guidesym value     -20.52987166     for aa      1.794540269        -1.145743356        0.1678849327     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7363178     RMS=    0.6631675974E-02
guidesymcheck> mean and sd:         0.4340174435        0.3037430339 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5392620108        1.5392620108       -3.5009544749
guidesymcheck> mean and sd:         0.4458945727        0.2982330674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32364 E=    -121.012095227106     steps=   86 RMS= 0.68749E-02 Markov E=    -120.736317835958     t=     1966.4
guidesymopt> initial guidesym value for identity orientation=    -19.90708110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91713243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16750137     iterations=     8 aa    -0.261734        -2.94182       -0.248406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81171101     iterations=    16 aa    -0.893484         1.38430       -0.751577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96844448     iterations=     7 aa     -2.19742       -0.809045        0.934141    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37810605     iterations=     9 aa      2.23891       -0.589601       -0.957342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03628488     iterations=     8 aa     -1.12383       -0.682318       -0.115478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30523739     iterations=    10 aa      1.03202         2.39244        -1.07833    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49865717     iterations=    16 aa     -1.05186        0.182451        0.934306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30523739     iterations=    12 aa     0.635771       -0.558205        0.165447    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49865717     iterations=    11 aa     -1.11333       -0.524624E-01     1.32677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16750137     iterations=    23 aa     -2.56028        -1.80226       -0.383810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18144138     iterations=    10 aa     -1.14902        -1.28907         1.29083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95776883     iterations=    12 aa     0.530255        -1.57069        0.428300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82508867     iterations=    10 aa    -0.166272         1.08895        0.220264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93620514     iterations=     6 aa      1.34841       -0.282012        0.937088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16750137     iterations=    13 aa     -2.10174         2.65459       -0.148987E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93620514     iterations=     9 aa     -1.12898         1.43978       -0.205227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96334003     iterations=     8 aa     -1.37992       -0.317032        0.573640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05979712     iterations=     8 aa     -1.04173         1.35209        0.386118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52667007     iterations=     9 aa     0.937537       -0.638343        -1.14352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04993254     iterations=    12 aa     0.364283        -1.36605        0.630133    
guidesymopt> BEST orientation guidesym value     -20.49865717     for aa     -1.051858717        0.1824514381        0.9343056135     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0120952     RMS=    0.6874919620E-02
guidesymcheck> mean and sd:         0.4921749213        0.3751690821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8206133295        1.8206133295       -3.2762793806
guidesymcheck> mean and sd:         0.4659412600        0.3191931278 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32365 E=    -119.400711905180     steps=  182 RMS= 0.63853E-02 Markov E=    -121.012095227106     t=     1966.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32366 E=    -120.291538203760     steps=  101 RMS= 0.45825E-02 Markov E=    -121.012095227106     t=     1966.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32367 E=    -119.596215125605     steps=   99 RMS= 0.68709E-02 Markov E=    -121.012095227106     t=     1966.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32368 E=    -121.070101720263     steps=   89 RMS= 0.63774E-02 Markov E=    -121.012095227106     t=     1966.7
guidesymopt> initial guidesym value for identity orientation=    -19.83593830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24273218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55866229     iterations=     5 aa     0.355218         1.08972         1.65423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01265447     iterations=    12 aa     0.939746         1.76479        -1.17647    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33054083     iterations=    10 aa     -1.32864        -1.80540        0.132398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96620608     iterations=    14 aa     0.887529        -1.21522         1.20494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94413237     iterations=     7 aa     0.184907E-01   -0.282674        -2.50289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94413237     iterations=     9 aa     0.500445         3.06479       -0.333130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85855067     iterations=    10 aa      2.48547       -0.984487        -1.18976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94387560     iterations=    12 aa    -0.726268        -1.48080       -0.775317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85855067     iterations=    13 aa     0.554349E-01     2.36125        0.626336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00558977     iterations=    15 aa     0.925955        0.982038       -0.509613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14711028     iterations=     9 aa     0.351659        -1.26949         2.60727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14711028     iterations=    11 aa    -0.316075        -1.00092         1.60185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24273218     iterations=    11 aa     -1.80360         1.39924        0.163637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96620608     iterations=    14 aa    -0.565319E-01    -1.39171        0.102514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98821234     iterations=     5 aa     -1.67701        -1.27149       -0.637211    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.33923293     iterations=     9 aa      1.63764         1.36840        0.613499E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99420627     iterations=    14 aa     0.604287        0.179570       -0.828073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09779016     iterations=    18 aa      2.73612        -1.07330        0.195129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28540134     iterations=     8 aa     0.836582        -1.96610       -0.224196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24273218     iterations=    11 aa      1.52048         2.23055        -1.21557    
guidesymopt> BEST orientation guidesym value     -20.33923293     for aa      1.637644482         1.368401134        0.6134994696E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0701017     RMS=    0.6377364675E-02
guidesymcheck> mean and sd:         0.5272881709        0.4325419635 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.3620408086        2.3620408086       -3.7923540243
guidesymcheck> mean and sd:         0.5274085292        0.4330131849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4398299823        2.5474400548       -3.7298099045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32369 E=    -119.854425575513     steps=   73 RMS= 0.61470E-02 Markov E=    -121.070101720263     t=     1966.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32370 E=    -119.871120096229     steps=   93 RMS= 0.59835E-02 Markov E=    -121.070101720263     t=     1966.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32371 E=    -121.037172335946     steps=   59 RMS= 0.66134E-02 Markov E=    -121.070101720263     t=     1966.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32372 E=    -120.363673325314     steps=  118 RMS= 0.78290E-02 Markov E=    -121.070101720263     t=     1967.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32373 E=    -119.901146395428     steps=  112 RMS= 0.65665E-02 Markov E=    -121.070101720263     t=     1967.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32374 E=    -120.253054570578     steps=   77 RMS= 0.61589E-02 Markov E=    -121.070101720263     t=     1967.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32375 E=    -119.675745661086     steps=  201 RMS= 0.75638E-02 Markov E=    -121.070101720263     t=     1967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32376 E=    -120.155311550473     steps=  125 RMS= 0.78573E-02 Markov E=    -121.070101720263     t=     1967.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32377 E=    -120.528110082308     steps=  104 RMS= 0.78453E-02 Markov E=    -121.070101720263     t=     1967.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32378 E=    -121.074615447048     steps=   62 RMS= 0.61337E-02 Markov E=    -121.070101720263     t=     1967.4
guidesymopt> initial guidesym value for identity orientation=    -19.99635436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68065257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68065257     iterations=    20 aa     -1.12509       -0.161223         1.48308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10782937     iterations=    11 aa     -1.67170       -0.937596       -0.855694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11932795     iterations=    13 aa     0.202739        0.152043         1.71757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90580907     iterations=    11 aa    -0.648679       -0.535969       -0.500644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15512420     iterations=    17 aa    -0.650419         3.26978       -0.949211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36548128     iterations=    11 aa     -1.10935        0.579421        -2.04847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11932795     iterations=    11 aa     0.225928        0.239063E-01    0.646716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94104287     iterations=    16 aa    -0.807101        0.734681        -2.84239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15512420     iterations=    18 aa    -0.191234        0.756595         2.07771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97154136     iterations=    14 aa      1.11553        -1.42159       -0.393039E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70745853     iterations=    10 aa    -0.656039       -0.327705        -1.64197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11932795     iterations=    21 aa     0.224497        0.563659E-01    0.926611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98645643     iterations=    14 aa      2.19469        0.128462        -2.25972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02042117     iterations=    10 aa     0.102653        -1.80406        -2.06817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12624597     iterations=     7 aa      2.01415         2.26910       -0.927117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37783897     iterations=     7 aa    -0.793926        0.670608        0.570506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37783897     iterations=    16 aa     -1.07111        0.306858         1.33145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17751546     iterations=    24 aa     -1.60915         1.65249        0.322291E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06708116     iterations=    13 aa    -0.923875        -1.52571         1.51622    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68065257     iterations=    27 aa    -0.466578        -2.35728        -1.19337    
guidesymopt> BEST orientation guidesym value     -20.68065257     for aa     -1.059587554        0.1474919394        0.9812675938     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0746154     RMS=    0.6133689370E-02
guidesymcheck> mean and sd:         0.4500549508        0.3612534644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8157178702        1.8157178702       -3.7948572678
guidesymcheck> mean and sd:         0.4477864128        0.3302292600 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32379 E=    -120.330415673558     steps=  130 RMS= 0.77918E-02 Markov E=    -121.074615447048     t=     1967.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32380 E=    -120.396146406731     steps=  128 RMS= 0.68607E-02 Markov E=    -121.074615447048     t=     1967.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32381 E=    -121.037135231494     steps=   60 RMS= 0.72115E-02 Markov E=    -121.074615447048     t=     1967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32382 E=    -119.538327445140     steps=   84 RMS= 0.55070E-02 Markov E=    -121.074615447048     t=     1967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32383 E=    -119.294489833501     steps=   77 RMS= 0.73263E-02 Markov E=    -121.074615447048     t=     1967.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32384 E=    -119.395521251611     steps=  109 RMS= 0.60997E-02 Markov E=    -121.074615447048     t=     1967.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32385 E=    -120.562475921770     steps=  111 RMS= 0.66585E-02 Markov E=    -121.074615447048     t=     1967.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32386 E=    -120.475191237649     steps=   88 RMS= 0.79409E-02 Markov E=    -121.074615447048     t=     1967.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32387 E=    -120.565280151429     steps=   86 RMS= 0.52874E-02 Markov E=    -121.074615447048     t=     1967.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32388 E=    -121.047050042391     steps=   90 RMS= 0.78562E-02 Markov E=    -121.074615447048     t=     1967.9
guidesymopt> initial guidesym value for identity orientation=    -19.95914162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35628897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32635504     iterations=    10 aa      1.64026         2.24819        -1.04110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15053339     iterations=     8 aa     0.227029       -0.381078E-01    0.192497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09841092     iterations=    10 aa      1.24727       -0.698569       -0.566789    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64160435     iterations=     9 aa    -0.379603        0.988058       -0.925275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32635504     iterations=    11 aa     0.872869        0.187348         2.04563    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64160435     iterations=    15 aa    -0.941078        0.416155        0.508479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10986695     iterations=     9 aa    -0.255200       -0.189548         2.61768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10986695     iterations=     7 aa     0.604593E-01    0.282607        -2.19538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06680486     iterations=     8 aa     -1.65831         1.12894         1.52174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96730115     iterations=     8 aa    -0.959607         1.37582       -0.745119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16957860     iterations=    15 aa    -0.352495         1.72232       -0.292795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19352575     iterations=     8 aa      1.54872       -0.259154       -0.315990    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64160435     iterations=    16 aa      2.26196        0.608044         1.06748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42595866     iterations=    10 aa     0.466511        0.792292        0.443138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25020793     iterations=     7 aa      2.02522        0.905328        0.658372E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16957860     iterations=    10 aa     -1.76454        0.695848         1.12950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07015391     iterations=    14 aa    -0.560850        0.728693         2.91810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06680486     iterations=    10 aa      1.59045       -0.774183         1.93613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35628897     iterations=    12 aa    -0.344525         2.30394       -0.647836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16957860     iterations=     8 aa      1.73520        0.100510         1.95683    
guidesymopt> BEST orientation guidesym value     -20.64160435     for aa      2.261962623        0.6080437934         1.067475869     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0470500     RMS=    0.7856239490E-02
guidesymcheck> mean and sd:         0.4281289962        0.3027388081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4117854757        1.4117854757       -3.5789964406
guidesymcheck> mean and sd:         0.4606109468        0.3392289912 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32389 E=    -118.916221559112     steps=   73 RMS= 0.55011E-02 Markov E=    -121.047050042391     t=     1968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32390 E=    -120.745051460734     steps=   64 RMS= 0.59368E-02 Markov E=    -121.047050042391     t=     1968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32391 E=    -120.993220485144     steps=   75 RMS= 0.63847E-02 Markov E=    -121.047050042391     t=     1968.1
guidesymopt> initial guidesym value for identity orientation=    -19.92288308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57895192    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57895192     iterations=    14 aa    -0.106344         1.01328         1.56486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51278087     iterations=    14 aa      1.92979        0.904001       -0.287500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06417018     iterations=    11 aa     -1.35142        -1.02264         1.09330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51278087     iterations=    13 aa     0.644700         2.10226        0.690275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43620833     iterations=     6 aa     -2.08101       -0.573950       -0.816433    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80422943     iterations=    14 aa    -0.407756        0.962200       -0.889796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91715632     iterations=    10 aa     -1.67565       -0.254421        0.912296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19920536     iterations=     9 aa     0.535773         1.44536       -0.705578    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80422943     iterations=    11 aa    -0.392984        0.971200       -0.919383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43620833     iterations=    10 aa     -1.44666        -1.46290       -0.189036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57895192     iterations=     9 aa    -0.427595E-01    -2.35202        0.760941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95992608     iterations=    12 aa      1.17149        0.715275        -2.23661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57895192     iterations=    14 aa     0.870183        -2.35626         1.09050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51278087     iterations=    18 aa      1.11464         1.83226        0.406177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51278087     iterations=    14 aa     0.509527         2.15901        0.762858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14254624     iterations=    11 aa      1.58506        0.584684        0.549974E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81847636     iterations=     7 aa     0.854195        0.267288        0.199558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31309459     iterations=    11 aa     -2.29171        0.490238        0.584444    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80422943     iterations=    12 aa     0.324943         1.20324        -2.06790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28360116     iterations=     7 aa     -1.99744         2.12418       -0.231244    
guidesymopt> BEST orientation guidesym value     -20.80422943     for aa     0.3249433097         1.203235189        -2.067899422     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9932205     RMS=    0.6384739616E-02
guidesymcheck> mean and sd:         0.4414543191        0.3867078072 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.1839473857        2.1839473857       -3.4590148740
guidesymcheck> mean and sd:         0.4166340738        0.3244386585 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32392 E=    -120.314201908203     steps=  113 RMS= 0.64532E-02 Markov E=    -120.993220485144     t=     1968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32393 E=    -120.524386816563     steps=   74 RMS= 0.73771E-02 Markov E=    -120.993220485144     t=     1968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32394 E=    -121.023046433238     steps=   83 RMS= 0.61295E-02 Markov E=    -120.993220485144     t=     1968.3
guidesymopt> initial guidesym value for identity orientation=    -19.79570522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31171002    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31171002     iterations=    17 aa      1.39158         2.33527       -0.935233    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59277098     iterations=    10 aa     0.875734        -1.98648       -0.536114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47470062     iterations=     8 aa     -1.11835        0.487056        -1.86787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41737320     iterations=    10 aa     0.728144        0.522703       -0.400656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96917175     iterations=    11 aa     -1.27826         1.12876        -1.00073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41737320     iterations=     8 aa      1.04908       -0.307380        -2.06610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41737320     iterations=    15 aa     0.934408        -2.35696         1.08326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71043127     iterations=    15 aa    -0.984630       -0.335562        -1.93396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98284921     iterations=     9 aa      1.78249        0.533390        -2.18433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47470062     iterations=    12 aa     -1.04289       -0.188347       -0.821399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47470062     iterations=    12 aa    -0.230995        -1.09223         1.32291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81431281     iterations=    15 aa      2.39081       -0.686005         1.25511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86605776     iterations=     6 aa     0.242105         1.51143        0.258787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07180292     iterations=    18 aa    -0.791448        -1.65319       -0.742427E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74973849     iterations=    10 aa     -1.11469        0.406923       -0.453541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41737320     iterations=    19 aa     0.896265        0.262833        -1.02745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92689693     iterations=    11 aa      2.26923         1.93329        0.586785E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41737320     iterations=     9 aa     -1.17856        -1.92755        0.197762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96917175     iterations=    16 aa    -0.812670         1.68706        -1.56743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81829508     iterations=     9 aa    -0.878293        0.438314       -0.443974    
guidesymopt> BEST orientation guidesym value     -20.59277098     for aa     0.8757337873        -1.986481163       -0.5361135484     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0230464     RMS=    0.6129497518E-02
guidesymcheck> mean and sd:         0.4259872551        0.3092610371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.3559446488        1.3559446488       -3.1105296450
guidesymcheck> mean and sd:         0.4305721569        0.3201250934 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32395 E=    -120.172194135118     steps=  106 RMS= 0.75657E-02 Markov E=    -121.023046433238     t=     1968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32396 E=    -120.509220083258     steps=   68 RMS= 0.63525E-02 Markov E=    -121.023046433238     t=     1968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32397 E=    -120.120348471853     steps=  127 RMS= 0.69091E-02 Markov E=    -121.023046433238     t=     1968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32398 E=    -120.522699435506     steps=   77 RMS= 0.79504E-02 Markov E=    -121.023046433238     t=     1968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32399 E=    -120.245392859774     steps=   83 RMS= 0.76143E-02 Markov E=    -121.023046433238     t=     1968.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32400 E=    -119.585894921408     steps=   86 RMS= 0.78974E-02 Markov E=    -121.023046433238     t=     1968.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32401 E=    -119.580946235919     steps=  192 RMS= 0.76848E-02 Markov E=    -121.023046433238     t=     1968.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32402 E=    -121.023417947873     steps=   74 RMS= 0.67639E-02 Markov E=    -121.023046433238     t=     1968.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32403 E=    -119.258463315451     steps=   86 RMS= 0.78596E-02 Markov E=    -121.023417947873     t=     1968.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32404 E=    -120.342486068040     steps=  116 RMS= 0.76235E-02 Markov E=    -121.023417947873     t=     1968.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32405 E=    -119.715656077973     steps=  109 RMS= 0.72391E-02 Markov E=    -121.023417947873     t=     1969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32406 E=    -120.450019045893     steps=  165 RMS= 0.61400E-02 Markov E=    -121.023417947873     t=     1969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32407 E=    -119.217776134482     steps=   56 RMS= 0.75788E-02 Markov E=    -121.023417947873     t=     1969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32408 E=    -119.368144922013     steps=   98 RMS= 0.70554E-02 Markov E=    -121.023417947873     t=     1969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32409 E=    -120.734878561369     steps=  133 RMS= 0.66275E-02 Markov E=    -121.023417947873     t=     1969.2
guidesymopt> initial guidesym value for identity orientation=    -20.08502547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88185132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84339237     iterations=    17 aa    -0.268227E-01    0.962247         1.42291    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88185132     iterations=     9 aa      1.91678       -0.985762        0.322094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23497403     iterations=    17 aa     -1.83779       -0.312394        -1.86808    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88185132     iterations=     9 aa    -0.563114        0.840583       -0.419849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29819204     iterations=    21 aa     0.107853        0.222922        -2.01070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82245919     iterations=    10 aa     -1.10280        0.405662        -1.76488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82245919     iterations=     9 aa     -2.42983         1.81806         1.60007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46853721     iterations=    11 aa     0.244318       -0.128072       -0.445102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82245919     iterations=    16 aa     0.955488         1.96848        0.571983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82245919     iterations=     8 aa    -0.859105E-01     2.35886         1.08371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59818229     iterations=    15 aa     0.935615        0.112585         1.74295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53859178     iterations=    10 aa     -1.79375        0.191144         2.11951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13969758     iterations=    15 aa     -1.34543         2.08214        0.626531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23497403     iterations=    12 aa     -1.97667        0.765848         1.95284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14003422     iterations=    13 aa     -1.07761        0.608160       -0.734550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70830874     iterations=    18 aa     0.147346E-01   -0.708134        -1.21282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45860674     iterations=    18 aa     0.513507        -1.57123         2.50307    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88185132     iterations=    12 aa      1.40432        -1.61550       -0.122280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84339237     iterations=    20 aa    -0.568715        0.987155         2.31495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31629997     iterations=    13 aa     0.450540        -2.75716        0.438248E-01
guidesymopt> BEST orientation guidesym value     -20.88185132     for aa      1.404317012        -1.615496294       -0.1222801722     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7348786     RMS=    0.6627548079E-02
guidesymcheck> mean and sd:         0.4384237585        0.2805201241 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508983385        0.3065840519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3712287235        2.2177354406       -3.4727020952
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32410 E=    -120.734934392700     steps=   73 RMS= 0.56722E-02 Markov E=    -120.734878561369     t=     1969.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32411 E=    -119.422158257710     steps=   78 RMS= 0.73755E-02 Markov E=    -120.734934392700     t=     1969.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32412 E=    -119.786285295413     steps=  190 RMS= 0.54663E-02 Markov E=    -120.734934392700     t=     1969.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32413 E=    -120.124364243379     steps=   62 RMS= 0.78247E-02 Markov E=    -120.734934392700     t=     1969.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32414 E=    -120.723608422858     steps=  113 RMS= 0.71300E-02 Markov E=    -120.734934392700     t=     1969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32415 E=    -118.859162887455     steps=  123 RMS= 0.73291E-02 Markov E=    -120.734934392700     t=     1969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32416 E=    -120.087599811699     steps=  127 RMS= 0.67877E-02 Markov E=    -120.734934392700     t=     1969.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32417 E=    -119.987617820238     steps=   60 RMS= 0.62555E-02 Markov E=    -120.734934392700     t=     1969.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32418 E=    -119.796406579860     steps=  108 RMS= 0.71266E-02 Markov E=    -120.734934392700     t=     1969.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32419 E=    -120.733836408077     steps=  142 RMS= 0.67383E-02 Markov E=    -120.734934392700     t=     1969.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32420 E=    -119.822975850245     steps=  124 RMS= 0.61028E-02 Markov E=    -120.733836408077     t=     1969.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32421 E=    -119.736345150625     steps=  149 RMS= 0.59653E-02 Markov E=    -120.733836408077     t=     1970.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32422 E=    -120.150507709472     steps=   95 RMS= 0.76894E-02 Markov E=    -120.733836408077     t=     1970.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32423 E=    -119.833569657327     steps=   65 RMS= 0.73208E-02 Markov E=    -120.733836408077     t=     1970.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32424 E=    -120.283792017733     steps=   92 RMS= 0.48606E-02 Markov E=    -120.733836408077     t=     1970.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32425 E=    -120.739117926511     steps=  114 RMS= 0.75567E-02 Markov E=    -120.733836408077     t=     1970.2
guidesymopt> initial guidesym value for identity orientation=    -19.97543715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10048597    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73209992     iterations=    13 aa     -1.07179        0.917242        -2.41546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90043856     iterations=     5 aa     -1.91649        0.242039       -0.627586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83741565     iterations=     7 aa    -0.301742       -0.514295         1.53725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53516951     iterations=    23 aa    -0.254168        0.931430         1.95022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43640335     iterations=     8 aa     -1.05839        0.163021        0.986787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13179621     iterations=    19 aa     0.571726        0.897630        -2.79294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00553665     iterations=    12 aa    -0.914053        -2.19572       -0.632451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02624345     iterations=     8 aa     0.303321E-01   -0.191694        -1.83348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85339282     iterations=    10 aa    -0.976606        -1.16854         1.69446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43640335     iterations=    12 aa     0.919242        -1.95728       -0.511846    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73209992     iterations=    12 aa    -0.899021       -0.528376       -0.241296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08576324     iterations=    14 aa     0.844727E-02    -1.85270       -0.343588E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18963563     iterations=     9 aa      1.62704         1.03149        0.275163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22667039     iterations=    13 aa     0.278563         2.34946        -1.96076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53516951     iterations=    14 aa    -0.434173        -2.37079        0.576572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86936847     iterations=    17 aa    -0.264433       -0.230628        0.682066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83741565     iterations=     8 aa    -0.527665        0.241347        -1.32452    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10048597     iterations=     9 aa     0.411167E-01    0.125012        -1.32010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43640335     iterations=     9 aa    -0.922741        -2.32454        -1.33289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22667039     iterations=    10 aa    -0.970400         1.67751        -1.23400    
guidesymopt> BEST orientation guidesym value     -20.73209992     for aa     -1.071792126        0.9172421432        -2.415461252     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7391179     RMS=    0.7556706745E-02
guidesymcheck> mean and sd:         0.4594040737        0.3460344893 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4659662154        0.3903032866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0417173017        2.7811164453       -3.5304854133
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32426 E=    -120.731130657819     steps=   70 RMS= 0.77066E-02 Markov E=    -120.739117926511     t=     1970.3
guidesymopt> initial guidesym value for identity orientation=    -19.83800897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69498510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54203565     iterations=    14 aa      1.15839         2.39571       -0.878757    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76537454     iterations=    15 aa      2.22429       -0.498566       -0.977756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09031076     iterations=     8 aa    -0.791123       -0.144144         1.54712    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93812271     iterations=    10 aa     -1.67900         1.18146         1.43586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69498510     iterations=    10 aa     0.852482        0.208985       -0.977522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24732512     iterations=    10 aa     -1.69102        0.184132        0.781834E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54203565     iterations=     7 aa     -2.23921         1.05514        0.454562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54203565     iterations=     9 aa     -1.70050         1.73140        0.141698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42449256     iterations=    29 aa    -0.998989        -1.18254         2.75690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54203565     iterations=    18 aa      1.10935         2.40947       -0.866760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42449256     iterations=     7 aa      1.99435         1.69222         1.45114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08566871     iterations=    10 aa     0.962426E-01    0.276578       -0.899657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91181440     iterations=     8 aa     -1.20318       -0.507784E-01    -2.24442    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76537454     iterations=    10 aa    -0.942360       -0.440932       -0.356732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14026624     iterations=    15 aa     -1.67952        -1.17993       -0.658857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14699881     iterations=     9 aa      1.05941        -1.51029       -0.179434    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24732512     iterations=    17 aa    -0.779702         1.77449        -1.42847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54203565     iterations=    10 aa     0.898601        0.307248         2.41780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82393183     iterations=    10 aa     -1.16671         1.46446       -0.108298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24732512     iterations=     8 aa     -1.63919       -0.662324        0.804595    
guidesymopt> BEST orientation guidesym value     -20.76537454     for aa    -0.9423603851       -0.4409319963       -0.3567319544     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7311307     RMS=    0.7706603181E-02
guidesymcheck> mean and sd:         0.4450518826        0.3431461086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4744012652        0.4130683918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0229157444        2.6051332622       -3.5412706592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32427 E=    -120.739290655802     steps=  103 RMS= 0.75965E-02 Markov E=    -120.731130657819     t=     1970.4
guidesymopt> initial guidesym value for identity orientation=    -19.99222882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14569064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04881970     iterations=     9 aa      1.78922         1.21216        -1.77496    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37627432     iterations=    14 aa     -1.06070        0.156592        0.999535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10660369     iterations=     9 aa    -0.909573         2.26003        -1.78437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00861969     iterations=    18 aa     -2.09053       -0.383722         1.34093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14569064     iterations=     7 aa     0.335779E-01    0.140547        -1.07995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14569064     iterations=    12 aa     0.909127E-01    0.130236        -1.82829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82346308     iterations=     6 aa    -0.439102       -0.349513         1.19989    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67618416     iterations=     7 aa      1.63769        -2.24259        -1.54069    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67618416     iterations=    10 aa    -0.980282       -0.324600       -0.631011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03659117     iterations=     9 aa     -1.31419        0.119940E-01   -0.311339    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67618416     iterations=     8 aa      1.71845        -2.12822        -1.51845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03686454     iterations=     9 aa     -1.51605        -1.74525         1.32029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25515352     iterations=    14 aa     -1.12749         1.05384         2.59541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37627432     iterations=    17 aa     -1.13466       -0.571806         2.07935    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69161641     iterations=    22 aa     0.961258       -0.582361        -2.41780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82152900     iterations=    10 aa     -1.47731       -0.957751        -1.27203    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69161641     iterations=     8 aa     -2.44614        0.670922       -0.978180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67618416     iterations=     9 aa    -0.619318         2.37276         1.24826    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61219723     iterations=    11 aa     -2.39276        0.691962        0.553004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67618416     iterations=    12 aa    -0.492996       -0.916429        0.749525    
guidesymopt> BEST orientation guidesym value     -20.69161641     for aa     0.9612580363       -0.5823607719        -2.417803786     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7392907     RMS=    0.7596506540E-02
guidesymcheck> mean and sd:         0.4603306223        0.3682170854 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417948949        0.3444252089 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5311497341        2.3795445774       -3.7816560234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32428 E=    -120.738561435518     steps=   61 RMS= 0.77739E-02 Markov E=    -120.739290655802     t=     1970.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32429 E=    -120.501176814161     steps=   65 RMS= 0.58183E-02 Markov E=    -120.738561435518     t=     1970.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32430 E=    -120.025948698209     steps=  140 RMS= 0.77991E-02 Markov E=    -120.738561435518     t=     1970.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32431 E=    -120.071048704645     steps=   96 RMS= 0.74661E-02 Markov E=    -120.738561435518     t=     1970.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32432 E=    -119.617981878470     steps=   90 RMS= 0.76105E-02 Markov E=    -120.738561435518     t=     1970.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32433 E=    -119.504021083640     steps=   93 RMS= 0.76168E-02 Markov E=    -120.738561435518     t=     1970.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32434 E=    -120.309487249052     steps=  162 RMS= 0.43988E-02 Markov E=    -120.738561435518     t=     1970.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32435 E=    -120.379253546904     steps=   87 RMS= 0.72619E-02 Markov E=    -120.738561435518     t=     1970.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32436 E=    -120.738913884146     steps=   66 RMS= 0.62576E-02 Markov E=    -120.738561435518     t=     1970.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32437 E=    -120.620548992312     steps=   95 RMS= 0.75915E-02 Markov E=    -120.738913884146     t=     1971.0
guidesymopt> initial guidesym value for identity orientation=    -20.05960796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42978339    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45851442     iterations=    23 aa    -0.398857         1.14004         1.60928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07244007     iterations=    11 aa    -0.552925E-01    -1.49805        -1.00026    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73153863     iterations=    17 aa      1.91673         2.12609        -1.03094    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81888548     iterations=    10 aa      1.72197        -2.04470        -1.47951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42978339     iterations=    14 aa      1.30585        -1.67840       -0.219776    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95545663     iterations=    21 aa     0.334355        0.833570        0.833661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31147328     iterations=    14 aa    -0.658870         1.75884        0.698874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39876780     iterations=     8 aa     0.409242E-02   -0.232399         1.10435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23116260     iterations=    11 aa      2.36046        0.498595         1.42207    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95545663     iterations=     8 aa    -0.608691E-01    0.986884         1.65193    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95545663     iterations=    12 aa     0.990369       -0.481998        -2.20540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42978339     iterations=    13 aa      1.48414        -1.51369       -0.842413E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35973120     iterations=    14 aa    -0.703170        -1.38917        -1.29665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10221517     iterations=     8 aa      2.03509       -0.732089       -0.135606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73153863     iterations=    16 aa     -1.64060         1.81128        0.392498E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95545663     iterations=     6 aa     0.992486       -0.301572        -1.92267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26257947     iterations=     8 aa      2.73591        -1.23578        0.135236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22396640     iterations=    16 aa      1.53711       -0.418888       -0.379583    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95545663     iterations=    14 aa     0.122577E-01    -2.42695        0.834389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25285823     iterations=    12 aa      2.27467        -1.93884        0.929096    
guidesymopt> BEST orientation guidesym value     -20.95545663     for aa     0.9924856170       -0.3015716121        -1.922665772     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6205490     RMS=    0.7591465716E-02
guidesymcheck> mean and sd:         0.4171961349        0.3602105274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5460791656        1.5460791656       -3.6570127054
guidesymcheck> mean and sd:         0.4622579019        0.4337531765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9321773044        2.0142760398       -3.5036557712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32438 E=    -120.238724808011     steps=   75 RMS= 0.72138E-02 Markov E=    -120.620548992312     t=     1971.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32439 E=    -120.428519781603     steps=  106 RMS= 0.71431E-02 Markov E=    -120.620548992312     t=     1971.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32440 E=    -119.408701751405     steps=  179 RMS= 0.77916E-02 Markov E=    -120.620548992312     t=     1971.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32441 E=    -118.555758236539     steps=  153 RMS= 0.59880E-02 Markov E=    -120.620548992312     t=     1971.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32442 E=    -120.514832914272     steps=   86 RMS= 0.69032E-02 Markov E=    -120.620548992312     t=     1971.4
guidesymopt> initial guidesym value for identity orientation=    -20.17077428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00880659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10680153     iterations=    10 aa      1.85644         1.75220       -0.623738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40929323     iterations=    19 aa      1.09999         1.39477         1.66064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28751405     iterations=    11 aa    -0.362718       -0.652005E-01   -0.670957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82021481     iterations=     9 aa     -1.68445         1.53814        0.457476E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39795189     iterations=     9 aa      1.81697        -2.23334        0.840214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82021481     iterations=    13 aa    -0.777695         2.19047       -0.460346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89010272     iterations=    11 aa    -0.531405         2.40448         1.33681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82021481     iterations=     9 aa     -2.36467        0.270993        0.678380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16716602     iterations=     8 aa     -1.36724        -1.72809       -0.823253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40929323     iterations=    21 aa     0.842933         1.71206         1.94685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44094632     iterations=    25 aa      1.54851        -1.23798         1.43974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83368858     iterations=    13 aa    -0.899101         1.24576        -2.25550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89010272     iterations=    20 aa     -1.12315        0.227099        -1.37141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59229188     iterations=    12 aa     -2.76892       -0.780541        0.240356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82021481     iterations=     9 aa     0.927426       -0.799633E-01     1.30238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28521855     iterations=     6 aa      1.82058        0.959096E-01     1.33869    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00880659     iterations=     8 aa     0.449103        0.788883        0.553325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69286552     iterations=     9 aa     -2.10646         1.33619        0.297643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89010272     iterations=    25 aa    -0.873009E-01     2.35599         1.17652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29391575     iterations=    10 aa     -2.04282        -1.93751       -0.783921    
guidesymopt> BEST orientation guidesym value     -21.00880659     for aa    -0.4166240128E-01     1.006228026         1.584076923     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5148329     RMS=    0.6903201633E-02
guidesymcheck> mean and sd:         0.4354615144        0.3415118309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4766362865        1.4766362865       -3.4514328820
guidesymcheck> mean and sd:         0.4646703681        0.3995265240 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32443 E=    -120.176001684433     steps=   92 RMS= 0.62539E-02 Markov E=    -120.514832914272     t=     1971.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32444 E=    -119.671400464631     steps=   73 RMS= 0.67553E-02 Markov E=    -120.514832914272     t=     1971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32445 E=    -119.764387349070     steps=   92 RMS= 0.69573E-02 Markov E=    -120.514832914272     t=     1971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32446 E=    -120.555598410596     steps=   92 RMS= 0.63822E-02 Markov E=    -120.514832914272     t=     1971.6
guidesymopt> initial guidesym value for identity orientation=    -20.35697154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89171521    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02804944     iterations=     9 aa      1.00244        0.402358       -0.957533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74142988     iterations=    17 aa    -0.680641        0.707030       -0.127135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34965122     iterations=    19 aa    -0.596269         1.06455        0.124194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69025909     iterations=     9 aa      1.65947        -1.27029        0.277683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50377326     iterations=    13 aa     0.185065       -0.132190         2.10827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78087639     iterations=    20 aa      1.46114         1.28400        0.284686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24559006     iterations=     9 aa     0.252403        0.933540       -0.637975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39182723     iterations=    11 aa      1.83473       -0.490723       -0.147417    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05634128     iterations=    16 aa      1.04859        -2.33893         1.24427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78087639     iterations=    17 aa      1.87805        0.516330       -0.317427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89171521     iterations=    18 aa     0.482884       -0.777064       -0.609471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32382200     iterations=    10 aa      1.93526       -0.791203        -2.09598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81227804     iterations=    13 aa      2.43060        -1.26799        -1.05528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89171521     iterations=    13 aa    -0.715922         2.20111       -0.602033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74142988     iterations=    13 aa      2.22379       -0.299579        0.677627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23526301     iterations=    10 aa     0.792993         2.01630       -0.386027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02804944     iterations=    10 aa     -2.06894         1.88780        -1.58805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32985382     iterations=    14 aa     0.312938        -2.29954         2.11524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91529534     iterations=    13 aa     0.649319       -0.383759        0.441851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91529534     iterations=    14 aa     -1.45979         1.90319       -0.141363    
guidesymopt> BEST orientation guidesym value     -21.05634128     for aa      1.048592492        -2.338926831         1.244270622     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5555984     RMS=    0.6382229936E-02
guidesymcheck> mean and sd:         0.4483664603        0.3913605736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7627300835        1.7627300835       -3.1520730404
guidesymcheck> mean and sd:         0.4301847056        0.3737710104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0339573832        3.7966874667       -3.1520730404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32447 E=    -120.437858794624     steps=   80 RMS= 0.75850E-02 Markov E=    -120.555598410596     t=     1971.7
guidesymopt> initial guidesym value for identity orientation=    -20.54505948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73499955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64510751     iterations=    17 aa    -0.434082         2.01598        -1.64164    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51156217     iterations=    11 aa    -0.780618        -1.60086       -0.903241E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02852277     iterations=    11 aa    -0.840577       -0.456909E-01    -1.39844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52549575     iterations=     7 aa      2.54855       -0.472221         1.30185    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33550250     iterations=     9 aa     0.254407        0.974144         1.05286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52893478     iterations=     8 aa    -0.155960        0.396260         1.45824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57323943     iterations=    12 aa     -1.94044        0.493694        -1.89761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14388241     iterations=    16 aa     0.221967         2.58189       -0.748335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73499955     iterations=    11 aa     -2.15604         2.12394        0.245529    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14388241     iterations=     7 aa     0.253523       -0.691747       -0.861362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99745847     iterations=    15 aa    -0.234213         2.26124         1.48303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91235794     iterations=     6 aa    -0.722545        0.800169        0.106962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01802689     iterations=     8 aa     0.574634       -0.673485       -0.321258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94670606     iterations=    19 aa     -1.13623       -0.376496         1.87077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52893478     iterations=    10 aa     -2.82057       -0.628735       -0.474437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82646125     iterations=     8 aa     -2.28672       -0.225683         2.00347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53573183     iterations=     7 aa     0.156850       -0.108294       -0.696992    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33550250     iterations=    14 aa     -1.73498        -1.33182       -0.996247E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94670606     iterations=    13 aa     0.306887        -2.23165       -0.814669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47687662     iterations=     9 aa    -0.307311        0.532927        0.288293    
guidesymopt> BEST orientation guidesym value     -21.33550250     for aa     0.2544072378        0.9741437400         1.052861055     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4378588     RMS=    0.7585019141E-02
guidesymcheck> mean and sd:         0.3981075267        0.3394442834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8080429256        1.8080429256       -3.2308331965
guidesymcheck> mean and sd:         0.4295577649        0.3763522179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6046125017        1.8423234141       -3.7634108239
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32448 E=    -119.843047587070     steps=  147 RMS= 0.67690E-02 Markov E=    -120.437858794624     t=     1971.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32449 E=    -119.219403328604     steps=   59 RMS= 0.74915E-02 Markov E=    -120.437858794624     t=     1971.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32450 E=    -119.936790215536     steps=   76 RMS= 0.51553E-02 Markov E=    -120.437858794624     t=     1971.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32451 E=    -119.823944228745     steps=   84 RMS= 0.79691E-02 Markov E=    -120.437858794624     t=     1971.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32452 E=    -120.437319526903     steps=   64 RMS= 0.79208E-02 Markov E=    -120.437858794624     t=     1972.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32453 E=    -119.890181941861     steps=  146 RMS= 0.70153E-02 Markov E=    -120.437319526903     t=     1972.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32454 E=    -119.956847789308     steps=  147 RMS= 0.74014E-02 Markov E=    -120.437319526903     t=     1972.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32455 E=    -120.009172331196     steps=   66 RMS= 0.57516E-02 Markov E=    -120.437319526903     t=     1972.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32456 E=    -119.834216437069     steps=   79 RMS= 0.69770E-02 Markov E=    -120.437319526903     t=     1972.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32457 E=    -120.554410206631     steps=  133 RMS= 0.73400E-02 Markov E=    -120.437319526903     t=     1972.3
guidesymopt> initial guidesym value for identity orientation=    -20.44942401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01815050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73370247     iterations=    17 aa    -0.299541        -2.22812        -1.36494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47433195     iterations=    16 aa    -0.534404         3.07438        -1.09106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48980539     iterations=    11 aa     0.657415       -0.100337        -2.89720    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23830565     iterations=    13 aa      1.08500       -0.826187        -2.50739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89294838     iterations=     9 aa    -0.651386        -2.35625        -1.21470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22874705     iterations=     9 aa     0.377722         1.01763        0.486470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18527441     iterations=     8 aa     -1.35166         2.03829       -0.205215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53928444     iterations=    12 aa     -1.71403       -0.374659E-01   -0.590125E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71958008     iterations=    15 aa    -0.341043        -1.33061        -1.03537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37183289     iterations=     8 aa      1.49153        0.728974        -1.29639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89294838     iterations=    17 aa      2.27012        0.727685         1.11415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88978061     iterations=    30 aa    -0.877419       -0.556433        0.694509E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87540711     iterations=    14 aa      1.70548         1.67491       -0.924591E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88978061     iterations=    22 aa     0.558311         2.18028        0.916915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88525512     iterations=    17 aa     -1.06138        0.565079        -2.02932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35334870     iterations=     7 aa    -0.319340        0.549684        0.430739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89294838     iterations=    13 aa     -1.11853       -0.196501         1.59790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63614112     iterations=    12 aa     -1.14105         1.42751        -1.05362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00374197     iterations=    33 aa     -1.30384         1.95394       -0.445026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18527441     iterations=     7 aa    -0.196098       -0.825552        -1.99403    
guidesymopt> BEST orientation guidesym value     -21.23830565     for aa      1.085003082       -0.8261874459        -2.507393670     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5544102     RMS=    0.7339982879E-02
guidesymcheck> mean and sd:         0.4399979900        0.3691745670 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6482616031        1.6482616031       -3.4755828791
guidesymcheck> mean and sd:         0.4268748871        0.3278590092 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32458 E=    -119.887169824234     steps=   87 RMS= 0.73888E-02 Markov E=    -120.554410206631     t=     1972.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32459 E=    -119.869384394750     steps=  149 RMS= 0.45073E-02 Markov E=    -120.554410206631     t=     1972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32460 E=    -120.007793850261     steps=  141 RMS= 0.71249E-02 Markov E=    -120.554410206631     t=     1972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32461 E=    -119.507106236425     steps=  131 RMS= 0.46188E-02 Markov E=    -120.554410206631     t=     1972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32462 E=    -120.319624760631     steps=   89 RMS= 0.76325E-02 Markov E=    -120.554410206631     t=     1972.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32463 E=    -119.714360236527     steps=   78 RMS= 0.73563E-02 Markov E=    -120.554410206631     t=     1972.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32464 E=    -119.756434221955     steps=   87 RMS= 0.71405E-02 Markov E=    -120.554410206631     t=     1972.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32465 E=    -120.632390069009     steps=  101 RMS= 0.70314E-02 Markov E=    -120.554410206631     t=     1972.8
guidesymopt> initial guidesym value for identity orientation=    -20.34164760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85162620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45633272     iterations=    27 aa     0.910426         1.57217         1.88190    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45633272     iterations=     9 aa     0.448164        -1.71955        -1.79300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73926855     iterations=    16 aa     -1.12251        0.265149        -1.98455    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03748931     iterations=     8 aa      1.12563       -0.254616        -1.81092    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03748931     iterations=    26 aa     -1.02030         3.03823        -1.54470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39823368     iterations=    22 aa     0.912863        -1.10511        0.854099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29199941     iterations=     8 aa     0.209174       -0.518728        -2.32476    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03748931     iterations=    11 aa     0.950587        0.347919       -0.780126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73926855     iterations=    11 aa    -0.913289E-01    -1.00766         1.14328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29932992     iterations=    11 aa     0.816156        -2.15270        0.303856    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03748931     iterations=    22 aa     0.805019        -2.32492         1.19115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33203591     iterations=     7 aa    -0.377478        0.281112         3.08656    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03748931     iterations=    22 aa     0.423601        -2.34231         1.05452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45633272     iterations=     7 aa     -1.67503        0.459286E-01    0.210674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70180006     iterations=    11 aa    -0.594001E-01    0.984335        -1.23299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45633272     iterations=     8 aa      1.14564        -1.02565       -0.908075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77409065     iterations=    13 aa    -0.286113E-01    -2.32116        -1.01094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10835932     iterations=    10 aa    -0.583746        -1.40794        0.138605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40905396     iterations=    11 aa     -1.91993         2.44224       -0.932009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70180006     iterations=    10 aa     -1.08332       -0.639734         2.49548    
guidesymopt> BEST orientation guidesym value     -21.03748931     for aa     0.8050193020        -2.324917236         1.191150334     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6323901     RMS=    0.7031415314E-02
guidesymcheck> mean and sd:         0.4444660713        0.3489035987 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5395538936        1.5395538936       -3.3158700562
guidesymcheck> mean and sd:         0.4538804941        0.3732148431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32466 E=    -120.009822406216     steps=  137 RMS= 0.77083E-02 Markov E=    -120.632390069009     t=     1973.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32467 E=    -119.706715797797     steps=   79 RMS= 0.79402E-02 Markov E=    -120.632390069009     t=     1973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32468 E=    -119.865289670676     steps=   71 RMS= 0.75472E-02 Markov E=    -120.632390069009     t=     1973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32469 E=    -120.108819699794     steps=  125 RMS= 0.69493E-02 Markov E=    -120.632390069009     t=     1973.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32470 E=    -120.401604361428     steps=  123 RMS= 0.78736E-02 Markov E=    -120.632390069009     t=     1973.2
guidesymopt> initial guidesym value for identity orientation=    -20.30903504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14737221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30641501     iterations=    11 aa     0.975098        0.508305        -2.08834    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51491938     iterations=     9 aa     0.521556        -2.93255       -0.964055E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83826857     iterations=    14 aa     0.100092        -1.14870         1.83464    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34401478     iterations=    15 aa    -0.364991         1.12480         2.02775    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34401478     iterations=    13 aa     0.930914        -2.33043         1.21979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83826857     iterations=    10 aa    -0.230002        -1.03366         1.28912    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34401478     iterations=    17 aa     0.491400        -2.36414         1.07273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20446192     iterations=     8 aa     -1.96804         2.03281       -0.455877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37897352     iterations=    14 aa      1.38875         1.47289         1.61100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32406837     iterations=    16 aa     -1.37120        0.523139         1.57104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58880622     iterations=    10 aa      1.27686       -0.555092         1.32207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84458965     iterations=    12 aa      1.53644        -1.61984        0.598366E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51491938     iterations=    15 aa    -0.641061E-01    0.162698       -0.361153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49557107     iterations=    10 aa      1.15932         1.15733         1.53936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84458965     iterations=    15 aa     -1.07968       -0.275041         2.04685    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83826857     iterations=    10 aa      2.07071        0.700147       -0.366479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49557107     iterations=    13 aa      1.28831        0.887942         1.26102    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34401478     iterations=    17 aa     0.656267        0.709963        0.108533    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34401478     iterations=    11 aa    -0.846811         1.08874         2.61474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60419663     iterations=    11 aa     0.795054        -2.53403        -1.79753    
guidesymopt> BEST orientation guidesym value     -21.34401478     for aa     0.4914001950        -2.364141922         1.072734067     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4016044     RMS=    0.7873563512E-02
guidesymcheck> mean and sd:         0.4266883779        0.3909392081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6588154220        1.6588154220       -3.4930768397
guidesymcheck> mean and sd:         0.4359543860        0.4232202906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8054418587        2.6820724113       -3.1669485309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32471 E=    -120.428168059538     steps=  122 RMS= 0.58298E-02 Markov E=    -120.401604361428     t=     1973.3
guidesymopt> initial guidesym value for identity orientation=    -20.28385916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32992536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61594299     iterations=     7 aa      1.66759        0.204156         2.19396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15902555     iterations=     7 aa     0.823551        0.803137         2.88760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84150506     iterations=     9 aa      2.26311       -0.286646E-02   -0.712826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78912369     iterations=     8 aa    -0.608298        -2.35907       -0.962125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61594299     iterations=    16 aa     -1.73153        0.959424        0.956560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42343989     iterations=    13 aa    -0.173021        0.491806E-01    0.962229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15902555     iterations=    10 aa    -0.439065       -0.883494        -2.35212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78912369     iterations=     8 aa     -1.06475       -0.147632         1.87446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30964792     iterations=     7 aa     0.443480       -0.412598E-01     2.76566    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32992536     iterations=    15 aa     -2.07360       -0.767409       -0.446642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42343989     iterations=    10 aa     -1.68389        -2.60114       -0.264118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56626813     iterations=    12 aa      1.36703         1.39422        0.370550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15902555     iterations=    17 aa     0.689952       -0.343091        0.605918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80434678     iterations=    12 aa     0.990685         1.15708        -2.74270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48904901     iterations=    15 aa     -1.28433         1.24064       -0.877683    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66733437     iterations=     9 aa      2.45556        0.612606       -0.574594    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32992536     iterations=     9 aa     0.966311        -1.15133        -2.86235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56626813     iterations=    14 aa      1.45546         1.28973        0.277827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80434678     iterations=    18 aa     0.545560         1.20669        -2.28766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38163422     iterations=     9 aa     -1.53312       -0.598990        0.470873    
guidesymopt> BEST orientation guidesym value     -21.32992536     for aa     -2.073599323       -0.7674085046       -0.4466417159     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4281681     RMS=    0.5829845836E-02
guidesymcheck> mean and sd:         0.4364110211        0.4008488825 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4362226613        0.4208856239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8037277089        2.8236114147       -3.0367557264
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32472 E=    -119.050777829753     steps=  122 RMS= 0.63330E-02 Markov E=    -120.428168059538     t=     1973.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32473 E=    -119.624485625648     steps=   86 RMS= 0.46949E-02 Markov E=    -120.428168059538     t=     1973.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32474 E=    -119.887288301648     steps=  109 RMS= 0.61257E-02 Markov E=    -120.428168059538     t=     1973.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32475 E=    -120.239958132844     steps=  103 RMS= 0.65177E-02 Markov E=    -120.428168059538     t=     1973.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32476 E=    -120.427509864899     steps=   62 RMS= 0.73989E-02 Markov E=    -120.428168059538     t=     1973.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32477 E=    -120.308806697045     steps=  171 RMS= 0.71611E-02 Markov E=    -120.427509864899     t=     1973.7
guidesymopt> initial guidesym value for identity orientation=    -20.48260250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56765205    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71510008     iterations=    11 aa      1.18742        0.698151        -1.06819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58117006     iterations=     9 aa      1.83103        0.585142        0.555303E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80237104     iterations=    14 aa      1.27628       -0.607636         1.25986    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15323064     iterations=    20 aa     -2.12280        0.732382        0.400717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71510008     iterations=     8 aa     0.347353E-01    -1.88457        0.594108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76079897     iterations=     7 aa     -1.23179         1.37385        0.808033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49740280     iterations=    11 aa      1.42071         1.66639         1.17022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77337180     iterations=    18 aa      1.14460        -1.88342         1.65448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75183611     iterations=    10 aa     0.130485        0.271867        -1.46762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12405700     iterations=     7 aa      1.08196         2.13845        0.230526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54975876     iterations=     6 aa      1.89381         2.16907       -0.321743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57468676     iterations=    10 aa    -0.717426         1.41060        -2.08409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12405700     iterations=    11 aa    -0.906015        0.547776        -2.62261    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.58911088     iterations=    12 aa     -1.33600        -1.73409        0.153511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50119633     iterations=     9 aa     0.395313        0.148072        0.376915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26049888     iterations=    22 aa     -2.38601        0.599743        0.509876    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58911088     iterations=    14 aa     -2.33572        0.846650        -1.16308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12405700     iterations=    13 aa    -0.662071         2.49915        0.849573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75183611     iterations=    19 aa    -0.133741        0.242651        0.422074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.26049888     iterations=    13 aa     -2.10964        -2.02454         1.14499    
guidesymopt> BEST orientation guidesym value     -21.58911088     for aa     -2.335723178        0.8466502096        -1.163083108     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3088067     RMS=    0.7161095911E-02
guidesymcheck> mean and sd:         0.3768502892        0.3209353675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4186701615        0.3947390437 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6992635225        2.3200940852       -3.1513996943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32478 E=    -119.909465328678     steps=  108 RMS= 0.77214E-02 Markov E=    -120.308806697045     t=     1973.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32479 E=    -119.495979030676     steps=  133 RMS= 0.77859E-02 Markov E=    -120.308806697045     t=     1973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32480 E=    -119.484045360026     steps=   76 RMS= 0.62496E-02 Markov E=    -120.308806697045     t=     1973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32481 E=    -119.859864187699     steps=  110 RMS= 0.64336E-02 Markov E=    -120.308806697045     t=     1974.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32482 E=    -120.129330116493     steps=  121 RMS= 0.46463E-02 Markov E=    -120.308806697045     t=     1974.0
guidesymopt> initial guidesym value for identity orientation=    -20.49989923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58578885    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61970115     iterations=     7 aa    -0.483122E-01   -0.465517        -1.50852    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88817659     iterations=    18 aa     0.887395        -2.02087       -0.258665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49006797     iterations=    11 aa     -2.28136         1.09885       -0.857293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53869385     iterations=    12 aa     0.300799E-01    0.377347E-01    0.231409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55978174     iterations=    12 aa     -1.22106        0.727876        -2.30737    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41382890     iterations=     6 aa      1.63834        -1.77335        0.818398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88445511     iterations=    10 aa      2.23852        0.931375       -0.413192    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88817659     iterations=    16 aa    -0.972936        0.277011         1.19363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78631448     iterations=    12 aa     0.369183        -1.33211        0.113064E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62151352     iterations=    17 aa    -0.541467E-01     1.55788       -0.981367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78631448     iterations=    15 aa     0.885751         1.67133        -1.06770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63730643     iterations=    15 aa     -1.70913         1.07715       -0.132422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78631448     iterations=    13 aa      2.18631        0.814956        -1.92188    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93882171     iterations=    17 aa      1.15862        0.153473        -1.35831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68182214     iterations=     8 aa      1.88504        -1.76327        0.369200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50528973     iterations=    14 aa      2.09500        0.917690        0.760047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78631448     iterations=     8 aa     -1.70639       -0.754328        -2.22898    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15357974     iterations=    14 aa     0.386801        -2.38908         1.00973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88445511     iterations=    14 aa      1.52805         1.82961        0.366329E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15357974     iterations=    13 aa      1.05139       -0.728684        -2.47340    
guidesymopt> BEST orientation guidesym value     -21.15357974     for aa     0.3868010905        -2.389077116         1.009726894     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1293301     RMS=    0.4646302323E-02
guidesymcheck> mean and sd:         0.4273317659        0.3079480625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4203175934        1.4203175934       -3.7141232587
guidesymcheck> mean and sd:         0.4359440678        0.3128510578 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32483 E=    -118.778061439909     steps=  144 RMS= 0.73014E-02 Markov E=    -120.129330116493     t=     1974.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32484 E=    -120.113728129332     steps=   69 RMS= 0.75121E-02 Markov E=    -120.129330116493     t=     1974.2
guidesymopt> initial guidesym value for identity orientation=    -20.53568957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94331647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66807693     iterations=     9 aa      1.17874        -1.16779        0.207620    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94331647     iterations=    20 aa    -0.376590       -0.941165        -2.01159    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94331647     iterations=    16 aa     0.475363       -0.690168       -0.182634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65173682     iterations=     8 aa    -0.129236       -0.179919        -1.50759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69046676     iterations=    13 aa    -0.167338E-01    0.331783       -0.743186    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95566974     iterations=    14 aa     -1.21213       -0.669726         2.60410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65997887     iterations=     6 aa     0.498022       -0.550519        0.845227    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95566974     iterations=    15 aa     0.827727        0.986847        -2.35493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50616026     iterations=     8 aa     -2.46009        -1.42483        0.210269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62240442     iterations=    13 aa     0.681550        -1.76151         2.44246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60147647     iterations=    20 aa     0.685483        -2.56448         2.19234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94331647     iterations=    10 aa     -2.45960        0.764270E-01    0.814427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58214166     iterations=    10 aa      2.79223       -0.973313         1.11338    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96097420     iterations=     5 aa      1.66347        -1.28619        0.251708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71194804     iterations=     8 aa    -0.120981E-01    -1.47517        0.147604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50616026     iterations=    15 aa     -2.48606        -1.37433        0.201728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57553284     iterations=    13 aa     -1.96637       -0.326595E-02    -1.49588    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94331647     iterations=     8 aa     0.990245        0.730740         2.76203    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96097420     iterations=    10 aa     -1.24926       -0.574009         2.28848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92494248     iterations=    12 aa    -0.449175       -0.615418        0.190960    
guidesymopt> BEST orientation guidesym value     -20.96097420     for aa      1.663465745        -1.286186976        0.2517076704     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1137281     RMS=    0.7512108095E-02
guidesymcheck> mean and sd:         0.4926311531        0.3315567923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4939291115        0.3656725673 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0477190003        3.1998714068       -3.8640946382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32485 E=    -119.739548285192     steps=   69 RMS= 0.75227E-02 Markov E=    -120.113728129332     t=     1974.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32486 E=    -119.325758235613     steps=  129 RMS= 0.79200E-02 Markov E=    -120.113728129332     t=     1974.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32487 E=    -120.062196948838     steps=  111 RMS= 0.61800E-02 Markov E=    -120.113728129332     t=     1974.4
guidesymopt> initial guidesym value for identity orientation=    -20.61379741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26169142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95845972     iterations=    15 aa    -0.846510         1.66511         1.98780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84436102     iterations=     7 aa    -0.254402E-02    -1.29804        -2.26333    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38212274     iterations=    13 aa     0.724623       -0.617312        0.366223E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38212274     iterations=    10 aa      1.02232         2.35239        -1.25685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.27108975     iterations=     8 aa    -0.609358        0.741499        0.194750E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84906694     iterations=    15 aa      2.09133        0.508888        -1.41784    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05739438     iterations=    12 aa     0.949607        -2.98912        -1.05501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87961262     iterations=    10 aa      1.72793       -0.207292E-01    0.416361E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.27108975     iterations=    18 aa    -0.561701        0.778710       -0.966894E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05739438     iterations=    22 aa    -0.402888       -0.554162        0.725483    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38212274     iterations=    13 aa     -1.78135         1.27758        0.116465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06299356     iterations=    10 aa     -2.40243        -1.14950        0.803515    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.38212274     iterations=    14 aa     0.323105       -0.938137       -0.945889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62118570     iterations=    11 aa    -0.755669        0.274571E-01    0.390639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27108975     iterations=    16 aa     0.574976         1.05462        -2.13085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76757668     iterations=    19 aa     0.357568E-01     1.38888        0.616010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09023045     iterations=     7 aa     0.610070        0.934311        0.253790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06299356     iterations=    28 aa    -0.379992         2.57918       -0.705490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84744748     iterations=     9 aa     -1.05886        0.663513        -2.18948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60525479     iterations=     9 aa     0.122413         1.99472         1.86522    
guidesymopt> BEST orientation guidesym value     -21.38212274     for aa     0.3231049114       -0.9381369982       -0.9458894181     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0621969     RMS=    0.6179972815E-02
guidesymcheck> mean and sd:         0.4360561884        0.3455980504 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.6071207560        1.6071207560       -3.7341292695
      20        1.6964805592        1.6964805592       -3.8199581102
guidesymcheck> suggest replacing atom       20 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32488 E=     -120.2391848514 steps=   57 RMS= 0.68902E-02                               t=     1974.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32489 E=     -118.9747006109 steps=   61 RMS= 0.79060E-02                               t=     1974.5
guidesymcheck> mean and sd:         0.4629405292        0.4134641452 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.2903579704        3.9868385297       -3.8695738132
guidesymcheck> new minimum improves the energy from     -120.0621969     to     -120.2391849    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32490 E=    -119.818822843424     steps=   63 RMS= 0.58096E-02 Markov E=    -120.239184851445     t=     1974.5
guidesymopt> initial guidesym value for identity orientation=    -20.80778974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91184842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55626855     iterations=    10 aa     -1.16305       -0.391261         2.28238    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.65939224     iterations=    12 aa     -2.33911       -0.733046         1.10600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03447130     iterations=    13 aa     0.617814        0.149381         1.97909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03318279     iterations=     9 aa     0.155454        0.275535        -1.88143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.62346101     iterations=    12 aa     -1.14460        -1.91113        0.337545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99717347     iterations=     8 aa      1.98443        0.498893         1.49444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.55626855     iterations=    14 aa      1.14459        -1.87516       -0.973307E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.65939224     iterations=    11 aa     0.730457       -0.614919        0.105671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17924784     iterations=    12 aa      2.27020       -0.335913       -0.909545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99717347     iterations=     8 aa     -1.43477        0.295158         1.04746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82502949     iterations=    15 aa    -0.441844        -1.71179        0.126794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25199476     iterations=     7 aa    -0.175818       -0.762207        0.947871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04915492     iterations=    18 aa    -0.545794         1.67031        -1.88023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85964931     iterations=     9 aa     -1.28760        -1.08287        -1.90131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92485074     iterations=     7 aa     0.946674E-02    -1.72991         2.55283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25199476     iterations=    10 aa      2.33632        -1.62295        -1.11438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88129562     iterations=    11 aa    -0.497440       -0.187253E-01    -1.36986    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.65939224     iterations=     8 aa      1.17577         2.29952        -1.28168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24741803     iterations=    12 aa      1.06660        0.414611        -1.30694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88494464     iterations=     9 aa      1.21679        0.940278        0.755259    
guidesymopt> BEST orientation guidesym value     -21.65939224     for aa      1.175770267         2.299522485        -1.281679807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2391849     RMS=    0.5809628583E-02
guidesymcheck> mean and sd:         0.4151749607        0.3732487215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.1193701927        2.1193701927       -3.8098567659
guidesymcheck> mean and sd:         0.3907735590        0.3136281459 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.3565849644        3.4759551571       -3.8098567659
      22        1.4669265899        1.7868786069       -3.7522949748
guidesymcheck> suggest replacing atom       22 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32491 E=     -119.2480057903 steps=   76 RMS= 0.74616E-02                               t=     1974.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32492 E=     -120.2801086330 steps=  123 RMS= 0.53637E-02                               t=     1974.7
guidesymcheck> new minimum improves the energy from     -120.2391849     to     -120.2801086    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32493 E=    -119.795082982976     steps=  123 RMS= 0.64309E-02 Markov E=    -120.280108633010     t=     1974.7
guidesymopt> initial guidesym value for identity orientation=    -20.64417446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71906432    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84515435     iterations=    11 aa    -0.263987         2.33524         1.89746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58282183     iterations=     7 aa      2.05221        0.384720        0.842515    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36077601     iterations=    17 aa      1.00843         1.00259         2.71611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14957477     iterations=    10 aa     -1.37045       -0.633731        0.827765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75554055     iterations=    12 aa    -0.506349        -2.00725         1.47199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06934780     iterations=     8 aa    -0.923960         1.35220         2.36388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84384997     iterations=    24 aa    -0.969082         1.33320         1.25177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84384997     iterations=    11 aa     -1.12657         1.25832         1.40394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47355647     iterations=     6 aa    -0.975864       -0.188513        -2.46099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59341683     iterations=    16 aa     -2.50171         1.43427       -0.370933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.19043651     iterations=    10 aa     0.158191        0.819654        -1.60936    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36377963     iterations=    10 aa     0.302502        -1.14279         2.05668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06934780     iterations=    10 aa      1.15212        0.429039       -0.707042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19043651     iterations=    12 aa     0.596535        -2.36037       -0.377290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75554055     iterations=     8 aa    -0.390286         1.89330         2.39492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.35506824     iterations=    10 aa     -1.45576         1.35997        0.255812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84384997     iterations=    18 aa    -0.327080         1.50390        0.607774    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36377963     iterations=    12 aa    -0.906765       -0.359938       -0.585314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96027542     iterations=     7 aa    -0.512332        -2.40882         1.20512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.35506824     iterations=     9 aa     -1.61491         1.18993        0.405206    
guidesymopt> BEST orientation guidesym value     -21.36377963     for aa    -0.9067651125       -0.3599376273       -0.5853141953     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7950830     RMS=    0.6430862665E-02
guidesymcheck> mean and sd:         0.4243696462        0.3442150434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7829764042        1.7829764042       -3.8178327393
guidesymcheck> mean and sd:         0.4260204388        0.3292853260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5940662551        1.6168741018       -3.5313897321
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32494 E=    -119.283765967535     steps=   75 RMS= 0.73796E-02 Markov E=    -119.795082982976     t=     1974.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32495 E=    -119.817306601641     steps=  115 RMS= 0.62764E-02 Markov E=    -119.795082982976     t=     1974.9
guidesymopt> initial guidesym value for identity orientation=    -20.57077539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74211016    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00497864     iterations=    22 aa     -1.92829        -1.02231       -0.172830    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29460792     iterations=    11 aa     0.443271         2.21596        0.667452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22694058     iterations=     8 aa     0.996454         1.01052        -2.64792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08848930     iterations=    11 aa    -0.237252        -1.10902        -1.72096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69554142     iterations=     7 aa     0.561826E-01   -0.293038         2.29456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22694058     iterations=    10 aa      2.37594        0.506343         1.13630    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29460792     iterations=     9 aa     0.195917        -1.10439         1.77210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00497864     iterations=     7 aa      1.21714        -2.36198         1.37199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53384254     iterations=     7 aa    -0.835627E-01     2.96716       -0.148262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08848930     iterations=    14 aa    -0.654112         2.10256       -0.497196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08848930     iterations=    17 aa      1.11577        0.755665E-01     1.63839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81243858     iterations=     7 aa      1.77086        0.432065        0.868821E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08848930     iterations=    21 aa     -2.09291        0.727276        0.567749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96697870     iterations=    13 aa      1.60479        0.263928        0.361123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52087090     iterations=    11 aa     0.626791        0.640723        -1.03610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81243858     iterations=    14 aa      1.48175        -1.38899        -1.26397    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22694058     iterations=    11 aa     0.159592E-01    -2.27561       -0.790316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82905206     iterations=    16 aa     -1.83419        0.753332         1.89399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98330340     iterations=     7 aa      1.07196         1.54428        -2.18838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74211016     iterations=     8 aa     0.653855E-01    0.570079E-01   -0.862229    
guidesymopt> BEST orientation guidesym value     -21.29460792     for aa     0.4432708732         2.215964976        0.6674524516     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8173066     RMS=    0.6276387910E-02
guidesymcheck> mean and sd:         0.3988848647        0.2830294967 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4124048065        0.3113153093 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4538408417        1.6567290875       -3.6909281882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32496 E=    -119.283616073313     steps=  120 RMS= 0.73158E-02 Markov E=    -119.817306601641     t=     1975.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32497 E=    -119.288497521301     steps=  103 RMS= 0.54739E-02 Markov E=    -119.817306601641     t=     1975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32498 E=    -120.135381005289     steps=  115 RMS= 0.75446E-02 Markov E=    -119.817306601641     t=     1975.1
guidesymopt> initial guidesym value for identity orientation=    -20.22317877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29890264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66924507     iterations=     7 aa     0.189154         2.47746        0.931722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35019520     iterations=    12 aa      1.94134         2.45844        0.585390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43348588     iterations=     8 aa    -0.697297         1.69467        -1.44078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57784265     iterations=     7 aa      1.10899       -0.194921        -1.63473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16448446     iterations=     8 aa      1.05567         1.86778         2.52107    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66924507     iterations=     8 aa    -0.812674E-01     2.53401         1.01798    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83470472     iterations=    11 aa     -1.09476        0.481453        -2.18328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30776149     iterations=     9 aa     -2.84992         1.08135       -0.163972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43637279     iterations=    21 aa      1.27021         1.15494        -1.29911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82242257     iterations=    13 aa      2.15353       -0.703752        0.636785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44218599     iterations=     6 aa    -0.400931         1.87237        -1.89589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33434933     iterations=     7 aa      1.94543        0.641069         1.59013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57784265     iterations=     7 aa    -0.730228         1.15848         2.50280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11384579     iterations=    15 aa      1.48690        -1.17252         1.04009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35019520     iterations=    16 aa     -2.09919         2.81183        0.913827E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06565932     iterations=    13 aa     -1.50662        0.766055        -1.92356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35019520     iterations=    22 aa      2.82231        0.740252        0.475778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44152338     iterations=    16 aa      1.90662       -0.841402        0.850227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57784265     iterations=     8 aa    -0.475669        -2.19217        0.713894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82242257     iterations=    13 aa     -1.25911        -2.19506        -1.21498    
guidesymopt> BEST orientation guidesym value     -20.83470472     for aa     -1.094760393        0.4814529870        -2.183284973     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1353810     RMS=    0.7544621353E-02
guidesymcheck> mean and sd:         0.4583842301        0.3307363890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6769209420        1.6769209420       -3.4632950307
guidesymcheck> mean and sd:         0.4183217313        0.2777271936 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.2685027993        1.3177086857       -3.4830474628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32499 E=    -120.843335673070     steps=  154 RMS= 0.57946E-02 Markov E=    -120.135381005289     t=     1975.3
guidesymopt> initial guidesym value for identity orientation=    -20.07021779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59027654    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86323259     iterations=    20 aa     -1.65661         2.10855         1.35758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16032321     iterations=     8 aa     0.309998        0.193831E-01   -0.532659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27949142     iterations=     8 aa      1.11151        0.506679       -0.359233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24388555     iterations=    13 aa     0.950435        -1.62466        -1.47648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35168055     iterations=     8 aa     0.939393        -1.03973       -0.679554    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86323259     iterations=    17 aa     0.360016        -1.08271         1.96139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53982545     iterations=    14 aa     -1.84543       -0.710017        -1.75581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59027654     iterations=    14 aa     0.973555       -0.663443        0.392663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61198691     iterations=     8 aa     -2.26223       -0.766223       -0.282485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09723616     iterations=    17 aa    -0.610772E-01    0.312330       -0.843172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53982545     iterations=    18 aa    -0.194802E-02     1.52024       -0.129289E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86323259     iterations=    23 aa     0.285748         2.26763        0.689255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16032321     iterations=    11 aa    -0.326567E-01    -3.00715        0.438243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07341011     iterations=     8 aa     -1.75015       -0.445235        0.526557E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13654915     iterations=    11 aa    -0.980727       -0.952954         1.15934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54548620     iterations=    16 aa    -0.165835        0.911574       -0.957305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93871013     iterations=     9 aa    -0.229161         1.64754         1.17669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14979622     iterations=     8 aa     -2.64827       -0.114683       -0.842038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16032321     iterations=    10 aa     0.295011       -0.196165        -1.81917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55291747     iterations=    18 aa     0.171642        -1.16108       -0.857499    
guidesymopt> BEST orientation guidesym value     -20.86323259     for aa     0.3600156118        -1.082706518         1.961388025     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8433357     RMS=    0.5794623323E-02
guidesymcheck> mean and sd:         0.4540640177        0.3664752592 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5832099795        1.5832099795       -3.2674275169
guidesymcheck> mean and sd:         0.4281028564        0.3316614608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7769041943        3.1664430887       -3.3565480010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32500 E=    -119.777863469898     steps=  126 RMS= 0.77640E-02 Markov E=    -120.843335673070     t=     1975.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32501 E=    -118.639430448216     steps=  104 RMS= 0.72649E-02 Markov E=    -120.843335673070     t=     1975.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32502 E=    -120.353336168894     steps=  119 RMS= 0.76836E-02 Markov E=    -120.843335673070     t=     1975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32503 E=    -120.353910450376     steps=   82 RMS= 0.58836E-02 Markov E=    -120.843335673070     t=     1975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32504 E=    -120.378845873894     steps=  132 RMS= 0.73488E-02 Markov E=    -120.843335673070     t=     1975.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32505 E=    -120.843141731222     steps=   74 RMS= 0.77847E-02 Markov E=    -120.843335673070     t=     1975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32506 E=    -120.305772704520     steps=   58 RMS= 0.56681E-02 Markov E=    -120.843141731222     t=     1975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32507 E=    -119.777961487393     steps=   99 RMS= 0.48587E-02 Markov E=    -120.843141731222     t=     1975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32508 E=    -120.345761987668     steps=   96 RMS= 0.77852E-02 Markov E=    -120.843141731222     t=     1975.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32509 E=    -120.172124943051     steps=   69 RMS= 0.74628E-02 Markov E=    -120.843141731222     t=     1975.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32510 E=    -119.506621441163     steps=   76 RMS= 0.57500E-02 Markov E=    -120.843141731222     t=     1975.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32511 E=    -119.107280649248     steps=  104 RMS= 0.61982E-02 Markov E=    -120.843141731222     t=     1975.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32512 E=    -120.728337615386     steps=  110 RMS= 0.75070E-02 Markov E=    -120.843141731222     t=     1976.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32513 E=    -120.027058337373     steps=   66 RMS= 0.71661E-02 Markov E=    -120.843141731222     t=     1976.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32514 E=    -120.035273650995     steps=  103 RMS= 0.67122E-02 Markov E=    -120.843141731222     t=     1976.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32515 E=    -120.455469027111     steps=   85 RMS= 0.52759E-02 Markov E=    -120.843141731222     t=     1976.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32516 E=    -119.881819420881     steps=   78 RMS= 0.64538E-02 Markov E=    -120.843141731222     t=     1976.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32517 E=    -119.116831571310     steps=  119 RMS= 0.71277E-02 Markov E=    -120.843141731222     t=     1976.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32518 E=    -120.332394294041     steps=   68 RMS= 0.61247E-02 Markov E=    -120.843141731222     t=     1976.3
guidesymopt> initial guidesym value for identity orientation=    -20.30324281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57719954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50407369     iterations=     9 aa      1.72515        -1.32586        -1.69277    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99145472     iterations=    23 aa    -0.914895       -0.361226       -0.804601    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99145472     iterations=    10 aa     -1.10800        0.267169        -1.91102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36873527     iterations=     9 aa     0.204898       -0.215445        -2.61578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74090531     iterations=    12 aa     -2.04654        0.375380        0.790070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73152219     iterations=    10 aa    -0.635238         1.46012        0.700007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40785514     iterations=     9 aa     -1.53228       -0.125203        0.202054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57719954     iterations=    15 aa     -2.31315        0.769770E-02    0.785703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38432011     iterations=     8 aa    -0.977248         1.53453         2.44469    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99145472     iterations=    36 aa     -1.11590        0.386522        -2.08076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38234442     iterations=    11 aa      1.28289        0.212511       -0.930447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72664651     iterations=    11 aa     0.759495        0.914492        -2.33711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22802190     iterations=    15 aa    -0.210608       -0.232240         2.14298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22930143     iterations=     9 aa      1.58956        -1.07985       -0.594691    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99145472     iterations=    10 aa    -0.916172       -0.358955       -0.809412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31784832     iterations=     8 aa      1.46985         1.94055         1.68966    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99145472     iterations=    14 aa     0.165148        -1.07705         1.66350    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99145472     iterations=    16 aa     -1.11701        0.443634        -2.15823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22930143     iterations=    13 aa     0.568131        -2.13229        -1.47485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74090531     iterations=     6 aa    -0.887809         1.80452       -0.396205    
guidesymopt> BEST orientation guidesym value     -20.99145472     for aa     -1.117007976        0.4436343996        -2.158226108     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3323943     RMS=    0.6124723099E-02
guidesymcheck> mean and sd:         0.4530502652        0.3989289506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.4071973590        2.4071973590       -3.4129714497
guidesymcheck> mean and sd:         0.4220271608        0.3342855634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8083440417        4.2155414007       -3.4129714497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32519 E=    -119.417592899366     steps=  107 RMS= 0.76723E-02 Markov E=    -120.332394294041     t=     1976.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32520 E=    -120.158805016579     steps=   79 RMS= 0.58027E-02 Markov E=    -120.332394294041     t=     1976.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32521 E=    -119.848635613862     steps=  128 RMS= 0.78873E-02 Markov E=    -120.332394294041     t=     1976.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32522 E=    -118.972535126543     steps=  103 RMS= 0.62673E-02 Markov E=    -120.332394294041     t=     1976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32523 E=    -118.720175316040     steps=   95 RMS= 0.60306E-02 Markov E=    -120.332394294041     t=     1976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32524 E=    -118.615106299101     steps=   93 RMS= 0.42084E-02 Markov E=    -120.332394294041     t=     1976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32525 E=    -119.759248466331     steps=   59 RMS= 0.59145E-02 Markov E=    -120.332394294041     t=     1976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32526 E=    -120.332557487821     steps=   66 RMS= 0.53098E-02 Markov E=    -120.332394294041     t=     1976.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32527 E=    -119.460794106492     steps=   83 RMS= 0.62767E-02 Markov E=    -120.332557487821     t=     1976.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32528 E=    -120.031906696325     steps=  135 RMS= 0.71294E-02 Markov E=    -120.332557487821     t=     1976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32529 E=    -120.316643641613     steps=   80 RMS= 0.66323E-02 Markov E=    -120.332557487821     t=     1976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32530 E=    -119.022414783877     steps=  151 RMS= 0.76252E-02 Markov E=    -120.332557487821     t=     1977.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32531 E=    -119.473283263643     steps=   88 RMS= 0.72867E-02 Markov E=    -120.332557487821     t=     1977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32532 E=    -119.153944501051     steps=   70 RMS= 0.69128E-02 Markov E=    -120.332557487821     t=     1977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32533 E=    -120.034166715851     steps=   83 RMS= 0.76471E-02 Markov E=    -120.332557487821     t=     1977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32534 E=    -119.347883530991     steps=  133 RMS= 0.67482E-02 Markov E=    -120.332557487821     t=     1977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32535 E=    -120.316977476015     steps=   47 RMS= 0.53771E-02 Markov E=    -120.332557487821     t=     1977.3
guidesymopt> initial guidesym value for identity orientation=    -20.33234596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62310029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07076015     iterations=     8 aa     0.660046E-01    -1.06870         1.55396    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07076015     iterations=    14 aa    -0.555534       -0.781591        0.312528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78855400     iterations=    12 aa      1.12815       -0.395752        0.824343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44652621     iterations=     8 aa     0.841145         1.73252         1.68194    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07076015     iterations=    17 aa     -1.09622        0.604653        -2.32415    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64036982     iterations=    13 aa     0.317977         2.21272        -1.54939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73334321     iterations=    15 aa     -2.11737       -0.190758        -2.03956    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41798416     iterations=    18 aa     0.199580       -0.199062        -2.35684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46760816     iterations=    11 aa      1.87716         2.08200        -1.05952    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07076015     iterations=    21 aa      1.60870        -2.50488        -1.50500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25673939     iterations=    12 aa    -0.134404       -0.327829         2.84362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73334321     iterations=    17 aa     0.294156         1.51518       -0.223691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53410014     iterations=     8 aa    -0.184872        0.901157         1.53405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47455947     iterations=    11 aa      1.89463        -1.85021         1.87520    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07076015     iterations=    24 aa     0.133067        -1.08138         1.66285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62310029     iterations=    16 aa     -2.31828        0.172653E-02    0.814488    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07076015     iterations=    14 aa    -0.543618         2.36540         1.06512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51815322     iterations=    10 aa      1.50382        0.930530       -0.832327E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75842817     iterations=    12 aa      2.08572        -1.00731        0.374296    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07076015     iterations=    27 aa     -1.81029         2.05807         1.41488    
guidesymopt> BEST orientation guidesym value     -21.07076015     for aa     -1.810294572         2.058073812         1.414876290     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3169775     RMS=    0.5377137066E-02
guidesymcheck> mean and sd:         0.4275758030        0.3464838039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9607859613        1.9607859613       -3.4255299251
guidesymcheck> mean and sd:         0.4665161365        0.4104327103 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.4456593869        4.4064453482       -3.4255299251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32536 E=    -119.098938217208     steps=  112 RMS= 0.67229E-02 Markov E=    -120.316977476015     t=     1977.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32537 E=    -119.982346486481     steps=  134 RMS= 0.75517E-02 Markov E=    -120.316977476015     t=     1977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32538 E=    -119.931984548243     steps=   69 RMS= 0.71364E-02 Markov E=    -120.316977476015     t=     1977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32539 E=    -119.915349095631     steps=   77 RMS= 0.79159E-02 Markov E=    -120.316977476015     t=     1977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32540 E=    -119.963029446673     steps=   84 RMS= 0.79119E-02 Markov E=    -120.316977476015     t=     1977.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32541 E=    -119.496948432446     steps=  123 RMS= 0.68796E-02 Markov E=    -120.316977476015     t=     1977.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32542 E=    -120.155168225724     steps=   76 RMS= 0.70046E-02 Markov E=    -120.316977476015     t=     1977.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32543 E=    -119.116015897396     steps=  184 RMS= 0.70270E-02 Markov E=    -120.316977476015     t=     1977.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32544 E=    -118.554063538359     steps=  109 RMS= 0.61314E-02 Markov E=    -120.316977476015     t=     1977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32545 E=    -119.846181019040     steps=   77 RMS= 0.75606E-02 Markov E=    -120.316977476015     t=     1977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32546 E=    -120.315356314262     steps=   52 RMS= 0.77238E-02 Markov E=    -120.316977476015     t=     1978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32547 E=    -119.745827855263     steps=   90 RMS= 0.73963E-02 Markov E=    -120.315356314262     t=     1978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32548 E=    -119.981075404377     steps=   95 RMS= 0.75040E-02 Markov E=    -120.315356314262     t=     1978.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32549 E=    -119.394949430659     steps=   82 RMS= 0.77056E-02 Markov E=    -120.315356314262     t=     1978.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32550 E=    -118.470151437029     steps=  126 RMS= 0.69669E-02 Markov E=    -120.315356314262     t=     1978.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32551 E=    -119.953842844970     steps=  146 RMS= 0.75118E-02 Markov E=    -120.315356314262     t=     1978.3
guidesymopt> initial guidesym value for identity orientation=    -20.35969393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77414158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12662277     iterations=    15 aa    -0.679384       -0.669676       -0.757836E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35539564     iterations=    22 aa     -1.53049        -1.01439        0.557241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27776179     iterations=    16 aa     -1.42576        0.280963E-01     1.30799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67690949     iterations=    20 aa    -0.232167        -2.31364       -0.828517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70834060     iterations=    13 aa    -0.822266        0.395347        0.387189    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12662277     iterations=    33 aa     -1.08572        0.106668        -1.67648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69172436     iterations=    10 aa     0.735822        -2.14506       -0.180221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77414158     iterations=    14 aa     0.270075E-02    -1.07501        -1.45458    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12662277     iterations=    18 aa    -0.125695         2.33403        0.870723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35539564     iterations=     8 aa     -1.80643        0.282870       -0.494255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72719200     iterations=    10 aa      1.10101       -0.168884        -1.65374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69172436     iterations=    11 aa     -2.84708       -0.926013        -1.38557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72428673     iterations=    11 aa     -1.49424        0.443126       -0.349074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68701669     iterations=    14 aa     0.503750        0.671652        0.394770    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12662277     iterations=    14 aa    -0.764442         2.33370         1.11171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39639166     iterations=     9 aa      2.09681        -2.31923        0.802960E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12662277     iterations=    11 aa    -0.402647       -0.881867        0.596035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72719200     iterations=    21 aa    -0.118787        -2.29636        0.843848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72719200     iterations=    25 aa     0.598499        0.776616        0.289756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70834060     iterations=     7 aa    -0.973625        -2.44087        -1.23075    
guidesymopt> BEST orientation guidesym value     -21.12662277     for aa    -0.6793843755       -0.6696759011       -0.7578362788E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9538428     RMS=    0.7511800953E-02
guidesymcheck> mean and sd:         0.4390563641        0.3545903893 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8446751895        1.8446751895       -3.1691163378
guidesymcheck> mean and sd:         0.4126816425        0.3133251089 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7252753010        3.5699504905       -3.1691163378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32552 E=    -120.446954827110     steps=  108 RMS= 0.50670E-02 Markov E=    -119.953842844970     t=     1978.4
guidesymopt> initial guidesym value for identity orientation=    -20.58954992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06799129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35234089     iterations=     9 aa      1.37082        -1.28479       -0.618795    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39373224     iterations=    15 aa      2.35972       -0.726318E-01   -0.945009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06799129     iterations=    13 aa     -2.32937       -0.450012         1.01751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35234089     iterations=     6 aa    -0.660794        -1.74005         2.42387    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92122982     iterations=    19 aa    -0.128828        -2.43072       -0.945925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18035146     iterations=    12 aa     0.135781         1.36071       -0.834458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63531649     iterations=    13 aa     0.573166        -1.68439        0.617845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96963925     iterations=     8 aa    -0.995263        -2.60671        -1.05223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41148072     iterations=     8 aa     0.180915        0.266460         1.81754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51988214     iterations=    11 aa     -1.01926         2.06360        0.558025E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96963925     iterations=     8 aa      2.23599       -0.905011        0.187972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06799129     iterations=    18 aa    -0.292342        -1.13743        -1.94328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58363767     iterations=     8 aa     -1.43297       -0.142447E-01    0.267241E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92122982     iterations=    20 aa    -0.971960        0.206605E-01     1.25071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62956763     iterations=    14 aa     -1.65034        -1.10711        -1.38560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06799129     iterations=    26 aa     -2.31711       -0.716944         1.11682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96963925     iterations=    12 aa    -0.104516E-01    0.862237        -1.84103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96963925     iterations=     7 aa    -0.377553E-01    0.852527        -1.78099    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39373224     iterations=    12 aa      1.77160         1.29201       -0.245522    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39373224     iterations=     8 aa    -0.232595       -0.968569        0.897779    
guidesymopt> BEST orientation guidesym value     -21.39373224     for aa      2.359719363       -0.7263179705E-01   -0.9450086669     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4469548     RMS=    0.5066984785E-02
guidesymcheck> mean and sd:         0.4149422909        0.3184042405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4886985658        1.4886985658       -3.4091888606
guidesymcheck> mean and sd:         0.4696648798        0.5113294313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.5808146884        5.0695132542       -3.4091888606
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32553 E=    -120.171455036892     steps=  112 RMS= 0.53810E-02 Markov E=    -120.446954827110     t=     1978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32554 E=    -120.134640324807     steps=  127 RMS= 0.75722E-02 Markov E=    -120.446954827110     t=     1978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32555 E=    -120.528776815922     steps=  122 RMS= 0.69444E-02 Markov E=    -120.446954827110     t=     1978.6
guidesymopt> initial guidesym value for identity orientation=    -20.60134396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98541624    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50732059     iterations=    13 aa     0.634219        -1.07456         2.34458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66353795     iterations=    14 aa    -0.870388         3.07266       -0.229574E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39004003     iterations=     9 aa     -1.44947         1.45588        -1.28471    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99627461     iterations=    18 aa     0.642096E-02     2.31606       -0.859094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94210197     iterations=    14 aa     0.461382        -2.27210       -0.680955    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.50732059     iterations=    16 aa    -0.871473E-01    -1.01487         1.24747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76047307     iterations=     9 aa     -1.81538        -1.15512         1.98173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63454963     iterations=    10 aa     -1.74927       -0.773115         1.15839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05239257     iterations=    10 aa     -1.37069        -1.40504        0.110539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61686399     iterations=    12 aa      1.65387        0.349461        0.379137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99627461     iterations=    13 aa     -2.13163        0.652694        0.553925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88119363     iterations=    21 aa      1.57669        -1.51354        0.125657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23535247     iterations=    10 aa    -0.360589       -0.177359       -0.622354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05239257     iterations=     8 aa     0.936111        0.719926       -0.102216    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.50732059     iterations=    13 aa    -0.596112       -0.737232        0.155384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82024420     iterations=    18 aa      1.94975        -1.37297        0.473258E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60186445     iterations=     9 aa     0.831189        -2.39189        0.794906    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.50732059     iterations=    10 aa      1.74285         1.34199       -0.169089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94210197     iterations=    14 aa      2.37665        0.501574        0.965833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36370480     iterations=     8 aa      1.53157        0.461166        -2.68946    
guidesymopt> BEST orientation guidesym value     -21.50732059     for aa     0.6342185742        -1.074562878         2.344582880     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5287768     RMS=    0.6944372804E-02
guidesymcheck> mean and sd:         0.4626794382        0.5525049754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.9767496202        3.9767496202       -3.4259127802
guidesymcheck> mean and sd:         0.4110951391        0.3410011214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5038483103        5.4805979305       -3.4259127802
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32556 E=    -119.654295477013     steps=   98 RMS= 0.64371E-02 Markov E=    -120.528776815922     t=     1978.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32557 E=    -120.033363610129     steps=   70 RMS= 0.75751E-02 Markov E=    -120.528776815922     t=     1978.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32558 E=    -120.235215537368     steps=  146 RMS= 0.63953E-02 Markov E=    -120.528776815922     t=     1978.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32559 E=    -119.427259509360     steps=  108 RMS= 0.78118E-02 Markov E=    -120.528776815922     t=     1978.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32560 E=    -120.529364358923     steps=  126 RMS= 0.73045E-02 Markov E=    -120.528776815922     t=     1979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32561 E=    -120.177930993624     steps=  112 RMS= 0.59037E-02 Markov E=    -120.529364358923     t=     1979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32562 E=    -119.733662537761     steps=  106 RMS= 0.78879E-02 Markov E=    -120.529364358923     t=     1979.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32563 E=    -120.530150095646     steps=   81 RMS= 0.73123E-02 Markov E=    -120.529364358923     t=     1979.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32564 E=    -120.529860141916     steps=   65 RMS= 0.75339E-02 Markov E=    -120.530150095646     t=     1979.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32565 E=    -119.617343463279     steps=  192 RMS= 0.71890E-02 Markov E=    -120.529860141916     t=     1979.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32566 E=    -119.703330934815     steps=   78 RMS= 0.71254E-02 Markov E=    -120.529860141916     t=     1979.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32567 E=    -119.895718764061     steps=   85 RMS= 0.66425E-02 Markov E=    -120.529860141916     t=     1979.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32568 E=    -120.537628620789     steps=  196 RMS= 0.65312E-02 Markov E=    -120.529860141916     t=     1979.5
guidesymopt> initial guidesym value for identity orientation=    -20.32042071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34751418    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20395766     iterations=    13 aa    -0.967338        0.853039        -1.67530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10174907     iterations=    13 aa     -1.86821        -2.48934        0.677600    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39158834     iterations=    14 aa     -1.77675        0.829428         2.11033    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40949895     iterations=    10 aa     0.821288       -0.843537        -2.70983    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40949895     iterations=    12 aa     0.795265       -0.920373        -2.81176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37156248     iterations=     8 aa    -0.489842        -1.46829         1.10759    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50263058     iterations=    11 aa      1.99083       -0.867591        0.334448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31111089     iterations=     9 aa     0.291782         1.05456        -1.15660    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39158834     iterations=    14 aa     0.698906E-01    -1.67861        0.455775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29321844     iterations=     9 aa     0.870827        0.744545        -2.33757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30254890     iterations=    10 aa     -1.88993       -0.939249        -1.70693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34751418     iterations=    17 aa    -0.442689E-01    0.191324E-01     1.84007    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54156120     iterations=    16 aa     0.905097         2.00531        0.351893    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54156120     iterations=    11 aa    -0.639572       -0.720412        0.164218E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37156248     iterations=     6 aa      1.62325        -1.29303        -1.73294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33382846     iterations=    11 aa     0.759706        -1.64434        -1.64933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27484348     iterations=     9 aa     0.239130        0.748968         2.10148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31111089     iterations=     8 aa      1.84703        -1.20481        0.726733    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54156120     iterations=    14 aa     -2.25095         1.74465         1.48445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05274274     iterations=    13 aa    -0.134751         1.27617        -2.86454    
guidesymopt> BEST orientation guidesym value     -20.54156120     for aa    -0.6395717848       -0.7204123284        0.1642183515E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5376286     RMS=    0.6531151797E-02
guidesymcheck> mean and sd:         0.4808971609        0.3306596677 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9580300792        1.9580300792       -3.6086884045
guidesymcheck> mean and sd:         0.5114901916        0.3696530199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6899574062        2.4319023315       -3.4684808745
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32569 E=    -119.492407054292     steps=  105 RMS= 0.62557E-02 Markov E=    -120.537628620789     t=     1979.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32570 E=    -118.681735506875     steps=  174 RMS= 0.67771E-02 Markov E=    -120.537628620789     t=     1979.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32571 E=    -119.581352957190     steps=  173 RMS= 0.70218E-02 Markov E=    -120.537628620789     t=     1979.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32572 E=    -120.339921518161     steps=   75 RMS= 0.69747E-02 Markov E=    -120.537628620789     t=     1979.8
guidesymopt> initial guidesym value for identity orientation=    -20.16722605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47248777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08999928     iterations=    11 aa     -1.38225        0.407896       -0.679035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22077898     iterations=    23 aa     -1.09936        0.824621        0.317060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40200474     iterations=    12 aa     -2.36274        0.509325       -0.962021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82622826     iterations=     6 aa     0.726624E-01     2.48939       -0.230178E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49279041     iterations=    17 aa     -2.99223         1.09007         1.49696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09322923     iterations=    10 aa      1.72111        -1.87480         1.15102    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74318393     iterations=    19 aa      1.10507        0.327843         2.06773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40200474     iterations=    15 aa     -2.27477       -0.306249       -0.627351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15763795     iterations=     8 aa     -1.24649         1.10206       -0.999198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38654827     iterations=    23 aa      2.17369       -0.328802        0.648051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03851137     iterations=     6 aa      1.06819       -0.967741        -1.54441    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74318393     iterations=    10 aa     0.537347         2.35418       -0.991851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13971565     iterations=    10 aa     0.542312         2.70594        -1.28066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34434759     iterations=     9 aa      1.54730        0.742998       -0.184081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38654827     iterations=    29 aa     -2.23488        -1.84840        -1.58946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03851137     iterations=     7 aa     -1.71510       -0.779771        0.344480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21246667     iterations=     6 aa    -0.558837         1.33849        0.438345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17551610     iterations=     8 aa    -0.255269E-01    0.529386E-02    -1.47080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04830348     iterations=     7 aa      1.91249         1.24635        -1.77876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15763795     iterations=     7 aa     -1.49699        0.523074       -0.402615    
guidesymopt> BEST orientation guidesym value     -20.74318393     for aa     0.5373472626         2.354179957       -0.9918508729     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3399215     RMS=    0.6974729753E-02
guidesymcheck> mean and sd:         0.4701698824        0.3958728250 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8758865271        1.8758865271       -3.5690113758
guidesymcheck> mean and sd:         0.4379228901        0.3381076831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6111457943        3.1895399852       -3.9171289816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32573 E=    -118.933068062082     steps=   86 RMS= 0.70244E-02 Markov E=    -120.339921518161     t=     1979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32574 E=    -120.205517678935     steps=   79 RMS= 0.62370E-02 Markov E=    -120.339921518161     t=     1980.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32575 E=    -120.339886194094     steps=   65 RMS= 0.77688E-02 Markov E=    -120.339921518161     t=     1980.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32576 E=    -118.933318023676     steps=  209 RMS= 0.64915E-02 Markov E=    -120.339886194094     t=     1980.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32577 E=    -119.641216959456     steps=  142 RMS= 0.74973E-02 Markov E=    -120.339886194094     t=     1980.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32578 E=    -120.386245904489     steps=   76 RMS= 0.61249E-02 Markov E=    -120.339886194094     t=     1980.3
guidesymopt> initial guidesym value for identity orientation=    -20.07797607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28554358    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50877003     iterations=    20 aa     -1.29186        -2.19744        -1.41237    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24228313     iterations=    15 aa     -1.20228        -2.10697        0.484116    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14779324     iterations=     8 aa      2.18566       -0.907315E-01    -1.38621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24228313     iterations=     8 aa     -2.08901        -1.12016       -0.447243E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14779324     iterations=     7 aa     -1.51326        0.161393        -1.93685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84130207     iterations=    10 aa      1.29668        0.832869        0.152384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05720943     iterations=    12 aa     -2.07249        0.445000        -1.27731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95815175     iterations=    10 aa    -0.825378        -2.01898       -0.250496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20114421     iterations=    20 aa     -2.51802         2.07777        0.176520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37606962     iterations=    15 aa      1.02997       -0.132510        -1.55602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09519724     iterations=     9 aa     -1.75170       -0.582969        -1.47852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37606962     iterations=     9 aa     0.533824        0.767765        0.455600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20114421     iterations=     9 aa    -0.150575        0.916056E-01    -1.11263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20114421     iterations=     8 aa     0.725448        -3.00766       -0.252799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20114421     iterations=    16 aa    -0.163388        0.450059E-01   -0.558496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89203957     iterations=    11 aa     -2.54386        -1.07370       -0.299169    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50877003     iterations=    10 aa     -1.17844       -0.282522         1.78924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75022397     iterations=    14 aa     -2.39658       -0.771586         1.19023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92553932     iterations=    11 aa      2.37115        0.585084        -1.24172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20114421     iterations=     9 aa     0.232156         3.10778        0.260299    
guidesymopt> BEST orientation guidesym value     -20.75022397     for aa     -2.396583112       -0.7715862963         1.190227323     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3862459     RMS=    0.6124920700E-02
guidesymcheck> mean and sd:         0.4580609773        0.3789273697 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283319036        0.3211721277 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32579 E=    -119.788906105044     steps=  115 RMS= 0.58930E-02 Markov E=    -120.386245904489     t=     1980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32580 E=    -119.519101088435     steps=  151 RMS= 0.64638E-02 Markov E=    -120.386245904489     t=     1980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32581 E=    -120.044951647729     steps=  110 RMS= 0.75657E-02 Markov E=    -120.386245904489     t=     1980.5
guidesymopt> initial guidesym value for identity orientation=    -20.01814266    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29084741    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90782663     iterations=     7 aa    -0.251979        -1.02072        -1.68240    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90782663     iterations=    21 aa      2.08357         1.83520        -1.37265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12910890     iterations=    11 aa     0.500081         1.22989         2.69216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34428199     iterations=    30 aa     0.529525        0.740496        0.414712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42554877     iterations=    19 aa     -1.00111         2.25934        0.997406    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90782663     iterations=    15 aa     -2.45304       -0.541003         1.11684    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90782663     iterations=    22 aa      1.88579         1.95470        -1.33288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52794513     iterations=    14 aa     -1.03017        0.658714        -2.38160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52794513     iterations=    13 aa      1.92821         1.12170       -0.236350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19373984     iterations=    14 aa      1.26547       -0.609154       -0.780851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19542339     iterations=     7 aa     0.797936        -1.41057        -1.96220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52794513     iterations=    13 aa    -0.947517         1.01719        -2.80153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34428199     iterations=    15 aa     -1.82919        -1.29481       -0.120653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19542339     iterations=     9 aa     -1.10146        -1.67845         1.16188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79888427     iterations=    14 aa     0.337553        0.451951         1.68666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85162785     iterations=    11 aa     0.471331        -1.56413       -0.476153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42522005     iterations=     9 aa     0.907263         1.16944        -2.61833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42522005     iterations=    11 aa      1.88124       -0.997419        0.295934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93355487     iterations=    12 aa     -1.36000        0.361892       -0.828681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91297658     iterations=    10 aa     -1.49144       -0.906210       -0.697523    
guidesymopt> BEST orientation guidesym value     -20.90782663     for aa      1.885791057         1.954703920        -1.332881805     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0449516     RMS=    0.7565702077E-02
guidesymcheck> mean and sd:         0.4270527168        0.3859028618 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4113908268        0.3666982258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8256110573        3.0221631517       -3.9794855892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32582 E=    -119.865384103726     steps=  102 RMS= 0.78662E-02 Markov E=    -120.044951647729     t=     1980.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32583 E=    -119.227606314389     steps=  126 RMS= 0.70563E-02 Markov E=    -120.044951647729     t=     1980.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32584 E=    -119.442538151042     steps=  188 RMS= 0.79926E-02 Markov E=    -120.044951647729     t=     1980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32585 E=    -119.012356704051     steps=   79 RMS= 0.66756E-02 Markov E=    -120.044951647729     t=     1980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32586 E=    -119.360312622256     steps=   81 RMS= 0.61694E-02 Markov E=    -120.044951647729     t=     1980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32587 E=    -119.890394229608     steps=  122 RMS= 0.76207E-02 Markov E=    -120.044951647729     t=     1980.9
guidesymopt> initial guidesym value for identity orientation=    -19.87750961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31368839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31368839     iterations=    11 aa      2.37391        0.360225       -0.897969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70376499     iterations=     7 aa     0.280659       -0.574708        -1.52641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22669983     iterations=    13 aa    -0.411523       -0.716792        0.917046    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31368839     iterations=    26 aa     -1.03868       -0.105559        -1.68831    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12849425     iterations=    14 aa      1.03962        -1.83896       -0.387573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12849425     iterations=    22 aa     0.708508        -2.02615       -0.597293    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88071918     iterations=    13 aa     -1.73065        0.483424       -0.500291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05404575     iterations=    14 aa     0.137616        0.953415        0.924058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10336327     iterations=     8 aa      1.10165         1.54857         1.21198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07132523     iterations=    13 aa     -1.09005        -1.52038        -1.11285    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.40862044     iterations=    25 aa     0.717193       -0.632560        0.288300    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40862044     iterations=    11 aa     0.498827         2.32522       -0.963548    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.40862044     iterations=    11 aa      1.00101       -0.211003         1.23314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07132523     iterations=     8 aa      1.07505         1.16482        -1.45424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07132523     iterations=    11 aa      1.17791        -1.36483        0.816369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79688735     iterations=     5 aa     0.298597        0.262485       -0.372215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04648515     iterations=    12 aa     -1.33870        0.214902        -1.32263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87558375     iterations=    12 aa      1.25500       -0.580616       -0.606151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31368839     iterations=    11 aa     0.962428       -0.830421         2.55864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07132523     iterations=     7 aa      1.75178       -0.862518         1.36397    
guidesymopt> BEST orientation guidesym value     -20.40862044     for aa      1.001007526       -0.2110026242         1.233141557     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8903942     RMS=    0.7620703631E-02
guidesymcheck> mean and sd:         0.4786721896        0.4042955064 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.9521910498        1.9521910498       -3.1097843274
guidesymcheck> mean and sd:         0.4783631699        0.4021358983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32588 E=    -119.614081454416     steps=   65 RMS= 0.72127E-02 Markov E=    -119.890394229608     t=     1981.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32589 E=    -119.758624301990     steps=   91 RMS= 0.76122E-02 Markov E=    -119.890394229608     t=     1981.1
guidesymopt> initial guidesym value for identity orientation=    -20.05839546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71636118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56193742     iterations=    13 aa    -0.844252       -0.307646         2.01052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19814188     iterations=    24 aa      2.70159       -0.818163E-02    0.960233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94233458     iterations=    10 aa      2.00772        0.152124         1.26252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20113523     iterations=     9 aa     -1.46209        0.666283         1.76980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89985577     iterations=     7 aa     -2.27922         1.05299        -1.76899    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78843997     iterations=    11 aa    -0.164915       -0.858987        0.885258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29863365     iterations=    17 aa     0.703619       -0.258866E-01   -0.278372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56193742     iterations=    12 aa    -0.484462        0.569307       -0.289423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36254836     iterations=     7 aa     -1.56308         2.36101        -1.21039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17377400     iterations=     9 aa    -0.232328E-01     2.05452        0.867185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91084112     iterations=    14 aa    -0.486604       -0.938001E-01    0.271091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04414049     iterations=     6 aa     -1.57136        -2.65631       -0.395955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93012761     iterations=    13 aa      1.35803         2.50797       -0.899892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29863365     iterations=    15 aa     0.629490        0.349397        0.762904    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78843997     iterations=    10 aa     0.683049       -0.894863         2.42433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06205160     iterations=     8 aa    -0.678834        0.798423        -1.11565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20113523     iterations=     9 aa     0.452710         1.30591       -0.664550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71320673     iterations=    18 aa      1.20360       -0.100512        -2.99323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15285241     iterations=    12 aa     0.865362       -0.452451        -1.01904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46745788     iterations=    12 aa     -2.19152       -0.767764        0.848268    
guidesymopt> BEST orientation guidesym value     -20.78843997     for aa     0.6830490101       -0.8948630355         2.424329624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7586243     RMS=    0.7612230275E-02
guidesymcheck> mean and sd:         0.4303749570        0.3429976528 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5041426492        1.5041426492       -3.3040264845
      49        1.6972597639        1.6972597639       -3.2372677095
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32590 E=     -119.3621809148 steps=  118 RMS= 0.60759E-02                               t=     1981.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32591 E=     -118.6624996443 steps=   71 RMS= 0.77954E-02                               t=     1981.2
guidesymcheck> mean and sd:         0.4665756949        0.4225546344 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      54        1.7829202886        2.2599457559       -2.9070371169
      20        1.8166225942        1.8925185038       -3.3281805477
      38        1.8890685864        2.8552303564       -3.4500564013
guidesymcheck> suggest replacing atom       38 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32592 E=     -119.6367806450 steps=  117 RMS= 0.69116E-02                               t=     1981.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32593 E=     -119.4456490662 steps=   97 RMS= 0.77453E-02                               t=     1981.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32594 E=    -119.427018837932     steps=  145 RMS= 0.68191E-02 Markov E=    -119.758624301990     t=     1981.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32595 E=    -119.284881884210     steps=  127 RMS= 0.70299E-02 Markov E=    -119.758624301990     t=     1981.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32596 E=    -119.825773778885     steps=   74 RMS= 0.59342E-02 Markov E=    -119.758624301990     t=     1981.5
guidesymopt> initial guidesym value for identity orientation=    -20.72987910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74748072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73595266     iterations=    21 aa    -0.304992        -2.29646        0.770759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37904025     iterations=     6 aa      1.49530         1.27309       -0.172302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67059467     iterations=    17 aa     -2.10780       -0.702252       -0.899184    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97129492     iterations=    15 aa    -0.897363        0.211305         1.04331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19654718     iterations=     9 aa      1.44474        -1.46269         1.73390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54921903     iterations=    16 aa     0.292268E-01     1.92714       -0.507501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54921903     iterations=    11 aa      1.54207       -0.470444E-01     1.98437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46578069     iterations=     8 aa      1.94891        0.213313        -2.10331    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39811769     iterations=    10 aa     -1.03437        0.742419       -0.973974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74748072     iterations=    18 aa    -0.248394E-01    0.131380E-01   -0.734919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12316736     iterations=     5 aa    -0.180655         2.86944        0.256982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54921903     iterations=    12 aa     0.638170        -1.07762        0.303081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30960109     iterations=    11 aa    -0.998013        0.262404        -2.81453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30193253     iterations=     9 aa     -1.46471       -0.542801        0.838319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54921903     iterations=    10 aa      1.67136        0.373832         2.35876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37387644     iterations=     7 aa      1.10106        0.952382         2.08028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20814419     iterations=    10 aa     -2.34747        0.353460         1.83239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64656576     iterations=    14 aa    -0.671454       -0.464673       -0.516344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67059467     iterations=    11 aa      1.55337        -1.86032         1.30917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50955146     iterations=    15 aa      1.08864        0.307354         2.17772    
guidesymopt> BEST orientation guidesym value     -20.97129492     for aa    -0.8973631213        0.2113054438         1.043307804     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8257738     RMS=    0.5934221560E-02
guidesymcheck> mean and sd:         0.4741541265        0.3291646459 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4573522497        0.3130210566 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32597 E=    -119.541649799098     steps=  153 RMS= 0.77216E-02 Markov E=    -119.825773778885     t=     1981.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32598 E=    -119.145363979330     steps=  113 RMS= 0.63181E-02 Markov E=    -119.825773778885     t=     1981.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32599 E=    -119.069982376245     steps=  104 RMS= 0.68466E-02 Markov E=    -119.825773778885     t=     1981.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32600 E=    -119.035804849505     steps=  123 RMS= 0.67549E-02 Markov E=    -119.825773778885     t=     1981.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32601 E=    -118.071250943209     steps=  106 RMS= 0.73822E-02 Markov E=    -119.825773778885     t=     1981.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32602 E=    -119.482424824083     steps=   80 RMS= 0.58613E-02 Markov E=    -119.825773778885     t=     1981.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32603 E=    -119.013251382456     steps=  131 RMS= 0.60375E-02 Markov E=    -119.825773778885     t=     1982.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32604 E=    -118.872627658743     steps=   84 RMS= 0.58354E-02 Markov E=    -119.825773778885     t=     1982.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32605 E=    -118.743146811511     steps=  127 RMS= 0.55313E-02 Markov E=    -119.825773778885     t=     1982.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32606 E=    -119.761250150446     steps=  124 RMS= 0.68293E-02 Markov E=    -119.825773778885     t=     1982.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32607 E=    -120.413830762702     steps=  124 RMS= 0.78449E-02 Markov E=    -119.825773778885     t=     1982.3
guidesymopt> initial guidesym value for identity orientation=    -20.64028865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98188430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53039975     iterations=     7 aa      1.21786        0.880772        -1.95965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94048701     iterations=    23 aa    -0.725986         1.88943       -0.306946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57846015     iterations=    14 aa      1.49501        0.501812E-01    0.502745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55543343     iterations=    13 aa      1.55933        -1.15672         1.37138    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18109971     iterations=    15 aa    -0.506541        -2.40860       -0.975659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57846015     iterations=     9 aa      1.01360        -1.16919       -0.932142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53457001     iterations=    12 aa     -1.81508         1.45201        0.572735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94048701     iterations=    21 aa     -1.24529         1.57968        0.758121E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51642303     iterations=     8 aa    -0.676584E-01    0.889364         2.99912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98188430     iterations=    10 aa     -1.55139        -1.69335        0.222896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53457001     iterations=     9 aa      2.14270         1.55105        -1.20365    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18109971     iterations=    19 aa     0.196304        -2.34176       -0.709572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55543343     iterations=    10 aa     -1.66072        0.633314         1.94985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53512197     iterations=    13 aa    -0.969699         1.01569         1.57818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98188430     iterations=    12 aa    -0.669169        -2.29080        0.677082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49692919     iterations=     7 aa     -1.04053        -1.99500        -1.47053    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18109971     iterations=    11 aa     -1.01855       -0.107544         1.68685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98188430     iterations=     8 aa      1.46029        -2.39938         1.27691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70534290     iterations=     8 aa      2.29686        0.259749       -0.537007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53457001     iterations=    14 aa     -2.11334         1.09817        0.762570    
guidesymopt> BEST orientation guidesym value     -21.18109971     for aa     0.1963042401        -2.341755730       -0.7095723405     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4138308     RMS=    0.7844881124E-02
guidesymcheck> mean and sd:         0.4231946760        0.2856813181 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4555001398        0.3465243126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5835170361        2.2190569006       -2.5383347568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32608 E=    -119.665272597692     steps=   99 RMS= 0.71099E-02 Markov E=    -120.413830762702     t=     1982.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32609 E=    -119.955011963550     steps=  127 RMS= 0.73188E-02 Markov E=    -120.413830762702     t=     1982.4
guidesymopt> initial guidesym value for identity orientation=    -20.43205308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24938887    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47430485     iterations=     8 aa      1.98198        0.866418       -0.278896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36577254     iterations=     8 aa     -1.37183        0.635333        -2.58693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27563628     iterations=    18 aa     0.751713        -1.45089        -1.29724    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24938887     iterations=    12 aa    -0.982135        0.534750E-01     1.43283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46212837     iterations=    11 aa    -0.810011       -0.808847        0.554219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46212837     iterations=    10 aa     0.890164         1.92096        0.824647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36577254     iterations=    12 aa     0.411905         2.07007        0.388268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47430485     iterations=    21 aa    -0.981964        0.994620        -2.56346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48114057     iterations=    10 aa      1.46035        -2.77881        0.804468E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63446524     iterations=    13 aa     0.411583        0.797185        0.964571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75579817     iterations=     8 aa     -1.23111         1.67845       -0.118060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75579817     iterations=    14 aa     0.169424         2.22613       -0.945749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21867257     iterations=     9 aa      1.18089       -0.945005        0.426578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57762968     iterations=    16 aa    -0.283195        -1.63568       -0.112439    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24938887     iterations=    13 aa    -0.221426        -2.39572       -0.855345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29357618     iterations=     7 aa     -1.79783        -1.66024       -0.556694    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26845282     iterations=    14 aa     -1.36289       -0.709003        0.570057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33483959     iterations=     8 aa     0.476474        0.341100       -0.399835    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24938887     iterations=     7 aa     -1.02923       -0.142419         1.78183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42462631     iterations=     9 aa     0.573499       -0.140786       -0.543887    
guidesymopt> BEST orientation guidesym value     -21.24938887     for aa     -1.029225723       -0.1424185419         1.781831791     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9550120     RMS=    0.7318762101E-02
guidesymcheck> mean and sd:         0.3927478235        0.3369982859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.8139549894        1.8139549894       -2.7072483021
guidesymcheck> mean and sd:         0.3845299242        0.3080094313 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32610 E=    -119.404330150133     steps=   60 RMS= 0.75589E-02 Markov E=    -119.955011963550     t=     1982.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32611 E=    -119.388256132135     steps=   84 RMS= 0.77416E-02 Markov E=    -119.955011963550     t=     1982.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32612 E=    -119.884934417647     steps=   93 RMS= 0.65543E-02 Markov E=    -119.955011963550     t=     1982.6
guidesymopt> initial guidesym value for identity orientation=    -20.60848970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32297393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44703477     iterations=    10 aa     -1.78307         1.50852       -0.198919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61548078     iterations=    12 aa     0.306982         2.24115        0.715096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62815405     iterations=    16 aa    -0.978064        0.122737        -1.72293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22772956     iterations=     8 aa     0.814744         2.16335       -0.279140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40608647     iterations=    16 aa     -2.52446       -0.648883        0.171503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67480162     iterations=     9 aa     0.624597        -1.54589        0.721934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44703477     iterations=     8 aa     -2.36879        0.116836        0.448818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49311243     iterations=     8 aa     0.718247        -1.57747         1.42394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69942279     iterations=    18 aa     -2.48827         1.89080       -0.121258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61548078     iterations=    15 aa      2.31754       -0.933690        -1.22146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58519568     iterations=    12 aa      1.49644        0.814862         1.96902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67480162     iterations=    14 aa    -0.542796         1.46818        0.701039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69942279     iterations=    10 aa     0.843724E-01    0.753299E-02    -1.30378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52272352     iterations=     6 aa     0.406824         1.22764        0.356907E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85341880     iterations=     9 aa     -2.32222        0.398129       -0.915491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60937959     iterations=     9 aa     0.841321         1.70658         1.48501    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32297393     iterations=     8 aa    -0.926503        0.170109         1.15256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12811217     iterations=     6 aa    -0.223045        -1.18089        -1.74532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38490086     iterations=     8 aa     0.729836        -1.71082        -2.26592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69942279     iterations=    12 aa     -2.67303         1.60308       -0.117809    
guidesymopt> BEST orientation guidesym value     -21.32297393     for aa     0.7316121419        0.9918057213        -2.561800330     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8849344     RMS=    0.6554323562E-02
guidesymcheck> mean and sd:         0.3909767329        0.2960913613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6169511291        1.6169511291       -2.8235926978
guidesymcheck> mean and sd:         0.4037213045        0.2929948537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32613 E=    -119.947178110541     steps=   84 RMS= 0.74268E-02 Markov E=    -119.884934417647     t=     1982.7
guidesymopt> initial guidesym value for identity orientation=    -20.50115494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30354781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42524813     iterations=     8 aa    -0.654402         1.74519         1.05061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89386458     iterations=    14 aa    -0.448755       -0.916798        -2.04494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53386349     iterations=     9 aa     -1.16443        -3.01340       -0.207023    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30354781     iterations=    12 aa     0.831205        -2.12055       -0.519104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69245662     iterations=     9 aa    -0.764439        0.239828        -1.19342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96245517     iterations=     9 aa     -2.33681       -0.670304         1.15973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42524813     iterations=     8 aa    -0.794398        -1.16807       -0.373287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69245662     iterations=     8 aa    -0.409966E-01   -0.957218         2.26691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96245517     iterations=    17 aa      2.83428         1.24568        -1.56853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65592668     iterations=     9 aa    -0.161348       -0.995550        0.742563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82587311     iterations=    10 aa     -1.51532        0.432947       -0.716063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63475231     iterations=     9 aa     -2.00246        0.555648        -1.26651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73771843     iterations=     9 aa     0.572432       -0.113968        -1.93104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34204117     iterations=     8 aa     0.285978         1.25584        0.170668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82587311     iterations=    11 aa     -1.51082       -0.253263       -0.125858E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30354781     iterations=    11 aa      1.05268         1.01506        -2.95586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65744923     iterations=    10 aa     0.215829         1.67948         1.94590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77107589     iterations=    15 aa      1.58269        -1.11014         1.40828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92709722     iterations=     9 aa     0.229769        -1.13882         1.87580    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.30354781     iterations=    14 aa     -1.68800        -2.19671        -1.36282    
guidesymopt> BEST orientation guidesym value     -21.30354781     for aa     -1.688002117        -2.196710060        -1.362821067     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9471781     RMS=    0.7426838776E-02
guidesymcheck> mean and sd:         0.4393764262        0.3368243664 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4191272506        0.3152887700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32614 E=    -119.589986463659     steps=   81 RMS= 0.64044E-02 Markov E=    -119.947178110541     t=     1982.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32615 E=    -119.585666399495     steps=  107 RMS= 0.63850E-02 Markov E=    -119.947178110541     t=     1982.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32616 E=    -119.947224563091     steps=   73 RMS= 0.72206E-02 Markov E=    -119.947178110541     t=     1982.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32617 E=    -118.074923055102     steps=   68 RMS= 0.75297E-02 Markov E=    -119.947224563091     t=     1982.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32618 E=    -119.923589964709     steps=  112 RMS= 0.68986E-02 Markov E=    -119.947224563091     t=     1983.0
guidesymopt> initial guidesym value for identity orientation=    -20.78077955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95989926    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53960660     iterations=     7 aa     0.863946        -1.53010         1.48242    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08115285     iterations=    18 aa      2.27348       -0.177910       -0.783565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72215612     iterations=    12 aa     -2.10722        -1.68566        0.915025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06100376     iterations=    11 aa     0.448987       -0.940290       -0.504778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06100376     iterations=    18 aa    -0.577020        -1.15404        -2.11464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06100376     iterations=    20 aa      1.21305        0.359407         2.02815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67982561     iterations=    16 aa     0.536121       -0.331792        -2.37688    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09556478     iterations=     8 aa    -0.252926        0.947330        -1.17619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78553148     iterations=    13 aa    -0.876543E-02    0.171356E-01   -0.734836E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95989926     iterations=     9 aa    -0.437725        -2.20428        0.588936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80902103     iterations=    10 aa      1.79887        0.331579E-01    0.600912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08115285     iterations=    12 aa    -0.186681        -1.05488         1.40455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82658125     iterations=    19 aa     0.997290        -1.42352        0.984127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78553148     iterations=     9 aa     0.482844E-03    0.200694E-01    -1.00109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48390421     iterations=     9 aa     0.498792        0.169365         2.20955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60137901     iterations=     8 aa    -0.532325        0.862374        -2.49482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78701238     iterations=    10 aa     0.672857        -2.11414         1.26833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82658125     iterations=     8 aa    -0.637369        -1.54197       -0.533028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69144847     iterations=    12 aa     -2.26410        0.600169         1.80240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82932212     iterations=     7 aa     -1.29222       -0.923752         2.62808    
guidesymopt> BEST orientation guidesym value     -21.09556478     for aa    -0.2529257410        0.9473296018        -1.176190423     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9235900     RMS=    0.6898649624E-02
guidesymcheck> mean and sd:         0.4814478788        0.3183550345 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4823960637        0.3316581063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6114784117        2.0060391383       -2.8769061546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32619 E=    -119.008568849476     steps=  112 RMS= 0.67679E-02 Markov E=    -119.923589964709     t=     1983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32620 E=    -119.281751020487     steps=   70 RMS= 0.59227E-02 Markov E=    -119.923589964709     t=     1983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32621 E=    -119.911554609682     steps=  160 RMS= 0.49199E-02 Markov E=    -119.923589964709     t=     1983.2
guidesymopt> initial guidesym value for identity orientation=    -20.17412138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65200282    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67627841     iterations=    15 aa    -0.141275        -1.12847        -1.70406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16527018     iterations=     9 aa     0.601347         1.96422         1.70973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65200282     iterations=    13 aa     0.660488        -1.06353         2.36159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73351951     iterations=     7 aa      1.81371        0.488175         1.44478    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16592643     iterations=    13 aa    -0.717346         1.75773        0.747376    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73019085     iterations=    13 aa     -2.70922        -1.58056        -1.43097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96248882     iterations=    16 aa      2.57601       -0.182047       -0.101837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67627841     iterations=    18 aa     -1.91082         1.02631        0.303825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33936088     iterations=    21 aa     0.611435        0.440583       -0.608611E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25281064     iterations=     8 aa      2.88350        -1.06636       -0.587418E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67627841     iterations=    17 aa     -1.97845        -1.86222         1.46112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69203814     iterations=     7 aa    -0.245975        -1.14267         1.06202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97633153     iterations=     7 aa     0.150954        0.256248       -0.857420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94116573     iterations=    16 aa     -1.31712        -1.15272         1.62588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96751859     iterations=     5 aa      1.09625       -0.690596         1.16837    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50647408     iterations=     9 aa     -1.18915        -1.77768        0.148301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98034616     iterations=    10 aa      1.63904       -0.366744        -2.42184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65200282     iterations=    14 aa     -1.10944        0.392583        -2.10801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65200282     iterations=    12 aa     -1.30914         2.23099         1.26892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33936088     iterations=    11 aa    -0.415787        -2.47147        0.674286    
guidesymopt> BEST orientation guidesym value     -20.73019085     for aa     -2.709216554        -1.580559717        -1.430965232     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9115546     RMS=    0.4919898988E-02
guidesymcheck> mean and sd:         0.4748860507        0.3190869329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6454449655        1.6454449655       -3.2777111382
guidesymcheck> mean and sd:         0.4665056490        0.3158834120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6967926481        1.9535455723       -3.3441620149
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32622 E=    -119.650266650517     steps=  109 RMS= 0.66079E-02 Markov E=    -119.911554609682     t=     1983.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32623 E=    -120.019904379450     steps=   89 RMS= 0.55712E-02 Markov E=    -119.911554609682     t=     1983.3
guidesymopt> initial guidesym value for identity orientation=    -20.26345192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82892003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08700841     iterations=    15 aa     0.627842        0.162020        -2.43860    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89947695     iterations=     9 aa      1.04877        0.964899         2.65623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65918173     iterations=    14 aa      2.22148        -1.56843        -1.32112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65918173     iterations=    11 aa     -1.44722         2.21451         1.25902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84253675     iterations=    14 aa     -1.99568        -1.37225       -0.218166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33855099     iterations=    15 aa      1.24803         1.14080        0.975406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17240095     iterations=     8 aa    -0.885092         2.41513       -0.518463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65918173     iterations=    12 aa    -0.910891         1.27513        -3.13200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33855099     iterations=     9 aa     0.782068        -1.84215        -1.85800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65918173     iterations=     8 aa     -1.35922         2.24381         1.23723    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89947695     iterations=    37 aa     -2.22891        0.294341        0.702536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84253675     iterations=     8 aa     0.759796        0.169502        -1.18204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03348747     iterations=    12 aa    -0.221348        -1.59238        0.224779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98203303     iterations=     9 aa    -0.634531E-01    0.367031         2.58966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60149609     iterations=    13 aa    -0.888907       -0.598236       -0.216263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01885471     iterations=    13 aa     0.630083        -1.47437        -2.53906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01352890     iterations=     8 aa     0.427363E-01    -1.60981         2.27335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08700841     iterations=     5 aa      2.07173        -1.85967        0.553136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65918173     iterations=     7 aa    -0.106623       -0.967039         1.18454    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89947695     iterations=    13 aa      1.12185        0.487452         2.09994    
guidesymopt> BEST orientation guidesym value     -20.89947695     for aa      1.121849095        0.4874523899         2.099942163     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0199044     RMS=    0.5571245125E-02
guidesymcheck> mean and sd:         0.4472253066        0.3841055634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6004072710        1.6004072710       -3.0204885189
guidesymcheck> mean and sd:         0.4492193126        0.3850391407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6365442843        2.4057177667       -3.1334483896
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32624 E=    -119.651399710828     steps=   89 RMS= 0.74719E-02 Markov E=    -120.019904379450     t=     1983.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32625 E=    -119.566179861304     steps=  152 RMS= 0.77604E-02 Markov E=    -120.019904379450     t=     1983.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32626 E=    -120.021770654000     steps=   55 RMS= 0.55302E-02 Markov E=    -120.019904379450     t=     1983.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32627 E=    -118.910267182465     steps=  192 RMS= 0.66494E-02 Markov E=    -120.021770654000     t=     1983.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32628 E=    -119.420857704503     steps=  108 RMS= 0.77547E-02 Markov E=    -120.021770654000     t=     1983.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32629 E=    -120.017025386723     steps=   59 RMS= 0.65545E-02 Markov E=    -120.021770654000     t=     1983.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32630 E=    -120.088537025723     steps=   65 RMS= 0.64802E-02 Markov E=    -120.017025386723     t=     1983.8
guidesymopt> initial guidesym value for identity orientation=    -20.14838834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60909064    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83609607     iterations=    11 aa     0.771030         1.62402         3.16513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31849273     iterations=     9 aa     -1.99370        -2.48927       -0.131687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31849273     iterations=    12 aa    -0.968195E-01    0.248422E-02    0.202747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60909064     iterations=    16 aa      1.80948        -1.27219        0.801203E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67721731     iterations=    11 aa      1.33348        -2.28327         1.12177    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83609607     iterations=    14 aa      1.53723         2.17931        -1.44439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08688842     iterations=    12 aa     0.446898        -1.67008        0.868921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68432273     iterations=     8 aa     -2.24357         1.23013        -1.34284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68432273     iterations=     8 aa     -1.71306        -1.30018       -0.179418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01108175     iterations=     8 aa    -0.442825       -0.232830        -1.82145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67721731     iterations=     7 aa     -1.93374        -1.27208       -0.287886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31849273     iterations=    18 aa     -1.37748         2.87881        0.129706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63102759     iterations=    11 aa    -0.824379       -0.511206       -0.606864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60909064     iterations=    17 aa      2.01284         1.77611         1.33029    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83609607     iterations=    22 aa     0.966576         1.21500         2.84369    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83609607     iterations=    19 aa    -0.242224        -1.16465        -1.89057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43901292     iterations=     8 aa     -1.54959       -0.328457        0.113874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18811728     iterations=     8 aa      1.75922        0.739086        -1.99506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13498185     iterations=     7 aa     0.395451         2.11848         1.47326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07763746     iterations=     7 aa     -1.92307        0.274215       -0.791397E-01
guidesymopt> BEST orientation guidesym value     -20.83609607     for aa      1.537232960         2.179310087        -1.444393515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0885370     RMS=    0.6480163988E-02
guidesymcheck> mean and sd:         0.4517259673        0.3794928221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7407827013        1.7407827013       -3.1885246370
guidesymcheck> mean and sd:         0.4501222359        0.3908195615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32631 E=    -120.152055392829     steps=   76 RMS= 0.46986E-02 Markov E=    -120.088537025723     t=     1983.8
guidesymopt> initial guidesym value for identity orientation=    -20.14839447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60279873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32949996     iterations=    13 aa    -0.862622         1.76920        -1.86512    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73586613     iterations=    11 aa     -1.89750        -1.01719       -0.349392    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73586613     iterations=    10 aa      1.03270        0.239399        -1.02415    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79768499     iterations=     6 aa    -0.823504        0.761629         1.03368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05227828     iterations=    15 aa     0.721632         1.93222         1.25201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32949996     iterations=    10 aa     0.311076         1.93171         1.87667    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88600363     iterations=    42 aa     -2.17394        -1.23944         1.31837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50796244     iterations=    28 aa      2.41226        0.279826        -1.10970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73586613     iterations=    17 aa     -2.12104       -0.571183       -0.610350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73586613     iterations=    21 aa    -0.928836        -1.94825        0.392345    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88600363     iterations=    13 aa     -2.25365       -0.853394         1.18724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47569409     iterations=     9 aa      1.51310         1.60021       -0.626581E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01152158     iterations=    17 aa      1.16072        0.514120        0.870593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60279873     iterations=    14 aa    -0.130957        -2.38453        -1.01373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31693777     iterations=     8 aa     -3.14796       -0.742333       -0.448270E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31693777     iterations=    18 aa      2.80373        -1.20042       -0.503340E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73586613     iterations=    10 aa     0.955199        0.396015       -0.724831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73586613     iterations=    10 aa      1.66072        -2.07403         1.45726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73586613     iterations=    20 aa     -2.25762       -0.111930       -0.842333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01152158     iterations=    12 aa     -1.17921         1.75169        -1.15358    
guidesymopt> BEST orientation guidesym value     -20.88600363     for aa     -2.253649427       -0.8533940542         1.187239123     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1520554     RMS=    0.4698587912E-02
guidesymcheck> mean and sd:         0.4274294112        0.3857011391 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.7130594189        1.7130594189       -3.7211485003
      56        1.8089555813        1.8089555813       -3.1351454015
guidesymcheck> suggest replacing atom       56 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32632 E=     -119.3886547541 steps=   84 RMS= 0.57065E-02                               t=     1983.9
guidesymcheck> suggest replacing atom       34 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32633 E=     -118.2562784086 steps=   51 RMS= 0.56071E-02                               t=     1984.0
guidesymcheck> mean and sd:         0.4329152876        0.3644511437 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32634 E=    -118.152661469037     steps=  136 RMS= 0.64757E-02 Markov E=    -120.152055392829     t=     1984.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32635 E=    -120.221465264011     steps=   69 RMS= 0.73704E-02 Markov E=    -120.152055392829     t=     1984.1
guidesymopt> initial guidesym value for identity orientation=    -20.10657522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26540242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53065511     iterations=    12 aa    -0.154293        -2.38968        -1.00850    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66787322     iterations=    11 aa    -0.434500         1.17560         2.06432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37488311     iterations=    13 aa     -1.75023         1.99470         1.36520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03205303     iterations=     6 aa    -0.704657        -3.18998        0.508825    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85351221     iterations=    11 aa     -1.75145         1.18182        0.157257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66787322     iterations=    17 aa     -2.11906       -0.553401       -0.600584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53065511     iterations=    17 aa     -1.02969        0.375561E-02     1.25409    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85351221     iterations=    11 aa     0.664200       -0.795393       -0.272722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66787322     iterations=    13 aa     -2.30211        0.322197        -1.01932    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85351221     iterations=     9 aa     0.796240E-01    -1.13194        -1.39933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17817973     iterations=    14 aa    -0.239681        -1.64422       -0.395190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37488311     iterations=     9 aa     0.687922         2.09940        0.409842    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85351221     iterations=    12 aa     0.182046         2.30437        -1.04765    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85351221     iterations=    12 aa     0.788663         2.31249        -1.27949    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85351221     iterations=    12 aa     -1.98714        0.785570        0.414356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53065511     iterations=    11 aa    -0.641862        0.713695       -0.279405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37488311     iterations=    11 aa     0.379968         2.20591        0.569810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17817973     iterations=    11 aa      1.78839        0.689811        -2.00218    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85351221     iterations=    12 aa      1.16395        0.491822         2.00816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37488311     iterations=     8 aa    -0.494459       -0.829014        0.261979    
guidesymopt> BEST orientation guidesym value     -20.85351221     for aa     0.7886625120         2.312489677        -1.279485487     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.2214653     RMS=    0.7370449117E-02
guidesymcheck> mean and sd:         0.4301964367        0.3956321831 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.7014853337        1.7014853337       -3.7217806672
      56        1.8088760860        1.8088760860       -3.1272537252
guidesymcheck> suggest replacing atom       56 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32636 E=     -119.5119577323 steps=  135 RMS= 0.57731E-02                               t=     1984.2
guidesymcheck> suggest replacing atom       34 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32637 E=     -118.7309402328 steps=   63 RMS= 0.79506E-02                               t=     1984.2
guidesymcheck> mean and sd:         0.4296271915        0.3738520732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5739408236        1.6965511467       -3.2102112559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32638 E=    -119.077089143678     steps=  131 RMS= 0.79483E-02 Markov E=    -120.221465264011     t=     1984.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32639 E=    -119.530749136170     steps=   85 RMS= 0.57037E-02 Markov E=    -120.221465264011     t=     1984.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32640 E=    -119.739457262042     steps=  164 RMS= 0.65670E-02 Markov E=    -120.221465264011     t=     1984.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32641 E=    -120.115291511590     steps=   86 RMS= 0.59333E-02 Markov E=    -120.221465264011     t=     1984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32642 E=    -119.156563679079     steps=   58 RMS= 0.74621E-02 Markov E=    -120.221465264011     t=     1984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32643 E=    -120.220855887157     steps=   63 RMS= 0.74749E-02 Markov E=    -120.221465264011     t=     1984.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32644 E=    -119.198784080651     steps=  184 RMS= 0.70725E-02 Markov E=    -120.220855887157     t=     1984.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32645 E=    -119.218586754773     steps=  147 RMS= 0.60210E-02 Markov E=    -120.220855887157     t=     1984.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32646 E=    -120.104017853144     steps=  116 RMS= 0.61237E-02 Markov E=    -120.220855887157     t=     1984.8
guidesymopt> initial guidesym value for identity orientation=    -20.05893265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69464322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94279289     iterations=    14 aa     0.156251        -2.28800        0.924775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69464322     iterations=    10 aa     0.193201         1.14576        -1.96261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54899489     iterations=     8 aa     0.835364       -0.980394         2.64828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37869366     iterations=     8 aa     0.684319        -1.90369        -2.01546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07379475     iterations=     6 aa      1.34880        0.583482        -2.54901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15233584     iterations=    12 aa    -0.363318         2.85676       -0.406580    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94279289     iterations=     9 aa      1.12337       -0.209555E-01    -1.51385    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94279289     iterations=    10 aa      1.07559        -1.14275        -2.84566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17195018     iterations=     7 aa      1.37017        -1.72391        -1.58783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15233584     iterations=     7 aa     -1.38504         2.44404       -0.240884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18632314     iterations=    16 aa    -0.135628        0.130905        -1.43526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69464322     iterations=     7 aa     -1.02878        0.867621E-02     1.19002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92435832     iterations=    11 aa     -1.88397         1.00623        0.284945    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94279289     iterations=    21 aa     0.729066        0.694385       -0.102022    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94279289     iterations=    10 aa     0.576435        0.828977        0.267503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69464322     iterations=    17 aa      2.25539        0.917014         1.09890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42096046     iterations=    16 aa     0.155280        -1.06303        0.991547    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94279289     iterations=    12 aa    -0.718908E-01    -2.25524        0.820887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52907541     iterations=    15 aa      1.91393        0.705439        -1.88394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92435832     iterations=    11 aa     -2.28149       -0.452319         1.03966    
guidesymopt> BEST orientation guidesym value     -20.94279289     for aa     0.5764351966        0.8289765652        0.2675034453     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1040179     RMS=    0.6123658691E-02
guidesymcheck> mean and sd:         0.4103496912        0.2672546684 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4164286987        0.2743928663 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32647 E=    -118.809226947887     steps=   70 RMS= 0.73315E-02 Markov E=    -120.104017853144     t=     1984.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32648 E=    -119.654647436464     steps=  129 RMS= 0.73834E-02 Markov E=    -120.104017853144     t=     1985.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32649 E=    -119.761620699905     steps=  115 RMS= 0.65527E-02 Markov E=    -120.104017853144     t=     1985.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32650 E=    -119.916161884236     steps=   98 RMS= 0.76527E-02 Markov E=    -120.104017853144     t=     1985.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32651 E=    -120.007132633528     steps=   57 RMS= 0.63797E-02 Markov E=    -120.104017853144     t=     1985.1
guidesymopt> initial guidesym value for identity orientation=    -20.28894858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19948695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62360876     iterations=    13 aa    -0.200463       -0.920414        0.999325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83699883     iterations=    11 aa    -0.962427       -0.823775         2.44013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92867451     iterations=    15 aa     0.478268E-01    -1.12613        -1.46317    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19948695     iterations=    10 aa    -0.211668         1.12191         1.71154    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19948695     iterations=     7 aa     0.585319E-01     1.06929         1.28135    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19948695     iterations=    12 aa     0.268717        0.993515        0.902376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17266043     iterations=     6 aa     -1.22768       -0.141211        0.458136E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92867451     iterations=    11 aa    -0.874190         1.98434       -0.510657    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19948695     iterations=     8 aa     -1.64321        -1.39205       -0.128074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62360876     iterations=    11 aa    -0.679931       -0.591524       -0.191020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64558181     iterations=    10 aa     -1.13134         1.26875        0.981484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40578760     iterations=    11 aa     0.763712        0.998716       -0.500234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74996269     iterations=    13 aa    -0.897609E-02     1.03677        0.793533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15752001     iterations=     7 aa    -0.899115        -2.66678       -0.238125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58334630     iterations=     8 aa     -1.12256        -1.29108         1.08288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42262363     iterations=    10 aa    -0.805175       -0.830163       -0.220307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62360876     iterations=    38 aa      2.42570       -0.640518        -1.06658    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19948695     iterations=     8 aa     -2.34573        0.473783        -1.09664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17266043     iterations=    13 aa      1.67344        -1.12185       -0.898841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14015279     iterations=     6 aa      1.73316        0.707781       -0.102976    
guidesymopt> BEST orientation guidesym value     -21.19948695     for aa     -1.643214874        -1.392048414       -0.1280739482     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0071326     RMS=    0.6379746940E-02
guidesymcheck> mean and sd:         0.3924727723        0.2870727455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3803786822        0.2710075251 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32652 E=    -119.061420170571     steps=  110 RMS= 0.64950E-02 Markov E=    -120.007132633528     t=     1985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32653 E=    -120.008137268615     steps=   82 RMS= 0.56976E-02 Markov E=    -120.007132633528     t=     1985.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32654 E=    -119.187978346193     steps=  123 RMS= 0.71240E-02 Markov E=    -120.008137268615     t=     1985.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32655 E=    -120.127112893800     steps=  104 RMS= 0.65102E-02 Markov E=    -120.008137268615     t=     1985.4
guidesymopt> initial guidesym value for identity orientation=    -20.23321348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71679396    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73479703     iterations=    13 aa     0.549465       -0.894943       -0.475978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58535188     iterations=     9 aa    -0.966451        -1.45374         1.28846    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73479703     iterations=    26 aa     0.579123       -0.872687       -0.412071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71679396     iterations=     9 aa    -0.810980       -0.396118       -0.525787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23276083     iterations=    13 aa     -2.97569       -0.697513       -0.499844    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73479703     iterations=    16 aa     0.997468       -0.373449        0.724681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61377901     iterations=    13 aa    -0.328490        0.836392         1.63681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30248518     iterations=    15 aa      1.78021         2.45611        0.154663    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73479703     iterations=    11 aa     0.790464       -0.675051        0.929032E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73479703     iterations=    17 aa     -2.14490        0.389645        0.681466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48526209     iterations=    15 aa    -0.712338        -1.94289        -1.10086    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73479703     iterations=    12 aa      1.03773       -0.290617        0.878255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48526209     iterations=    19 aa      2.28042        0.963933         1.76264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51934775     iterations=    13 aa     0.724285       -0.862813        -1.00566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18606360     iterations=    11 aa      1.06415         2.71588       -0.601505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58535188     iterations=     9 aa     -1.25692         1.26365        -1.40954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41352362     iterations=     8 aa     -1.88811       -0.764555E-01   -0.455888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30248518     iterations=     8 aa    -0.613058         3.07661        0.228904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13512486     iterations=    15 aa     -1.51259         1.67343        -2.08355    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02284598     iterations=    17 aa     -2.66023        -1.71689        -1.40611    
guidesymopt> BEST orientation guidesym value     -21.02284598     for aa     -2.660227725        -1.716885124        -1.406107555     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1271129     RMS=    0.6510163892E-02
guidesymcheck> mean and sd:         0.4385550328        0.3114062254 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4419154762        0.3242089667 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32656 E=    -120.222522942318     steps=   79 RMS= 0.57915E-02 Markov E=    -120.127112893800     t=     1985.5
guidesymopt> initial guidesym value for identity orientation=    -20.27575234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72921959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48658424     iterations=    15 aa     0.958829        -1.13228        -2.12535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65921911     iterations=    12 aa     0.137015         2.34481        -1.01699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19758784     iterations=     8 aa     -1.27368        -1.44149        -2.20269    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94696689     iterations=    13 aa     0.298201        -2.25565        0.789373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78752721     iterations=    18 aa      2.68490       -0.494402        -1.21413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19423616     iterations=     8 aa    -0.181876        0.138682         1.03037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60306221     iterations=     9 aa    -0.433214        -1.46132       -0.540794    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94696689     iterations=    12 aa      1.08887        0.160213        -1.54674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25582654     iterations=    15 aa      2.58585        0.256540         1.91215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94696689     iterations=    18 aa      1.24422       -0.774974        -2.74258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65921911     iterations=    12 aa     -1.75658        -2.15289         1.50634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66113441     iterations=    18 aa     0.825144       -0.488872E-01    -1.81869    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95451608     iterations=    29 aa      2.12334       -0.763708        0.353165    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95451608     iterations=    14 aa      2.00082        -1.01153        0.221151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60790297     iterations=     9 aa     0.764210         1.42267         2.49791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48658424     iterations=    17 aa     0.259416         1.34032         1.74914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01820360     iterations=     7 aa    -0.233140       -0.983903       -0.770059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66113441     iterations=    10 aa     -2.48642         1.37115        -1.03841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53290278     iterations=    24 aa     -1.44205        0.766786        -2.47562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78752721     iterations=    16 aa     -1.10501        0.661009E-01    -2.32925    
guidesymopt> BEST orientation guidesym value     -20.95451608     for aa      2.000824659        -1.011529118        0.2211509243     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2225229     RMS=    0.5791468843E-02
guidesymcheck> mean and sd:         0.4602516644        0.3211975606 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4752570779        0.3477952119 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32657 E=    -119.844263116429     steps=   81 RMS= 0.68133E-02 Markov E=    -120.222522942318     t=     1985.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32658 E=    -120.227136450908     steps=  126 RMS= 0.61100E-02 Markov E=    -120.222522942318     t=     1985.6
guidesymopt> initial guidesym value for identity orientation=    -20.22997896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25793147    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27011945     iterations=     7 aa    -0.861998        0.305326        -1.76080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94367829     iterations=     7 aa    -0.236820        0.161057         1.23684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25232942     iterations=    10 aa      1.60624       -0.224939       -0.445094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87285268     iterations=     6 aa    -0.329849       -0.560583        -2.71287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25497515     iterations=    27 aa     0.378619         1.97858        0.587756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91605796     iterations=     7 aa    -0.422304        0.620631        0.106196    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63647456     iterations=    11 aa      1.37610        -2.01134         1.14617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17517536     iterations=    11 aa      2.40540         1.23103        0.686874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26827463     iterations=    11 aa    -0.849831       -0.631369        -1.02695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28173936     iterations=     9 aa    -0.944082         1.36801        0.833044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84624205     iterations=     8 aa     -1.01442         1.41402       -0.745948E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27011945     iterations=     9 aa    -0.832162       -0.323782E-01    -1.05241    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62783416     iterations=    13 aa    -0.814890        -1.03905         2.71028    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63647456     iterations=     6 aa    -0.709068        0.963844         2.01166    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63647456     iterations=    11 aa     -1.48686        -1.59167       -0.312849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25232942     iterations=    13 aa      1.32553        -1.19267        -1.33088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25793147     iterations=    10 aa    -0.426446E-01    0.230548E-01    -2.37428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17517536     iterations=    11 aa     0.142908        0.792630        -2.45646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26827463     iterations=    11 aa    -0.251633       -0.977600        0.211838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21870967     iterations=    12 aa      1.95832        -2.08369        -1.44947    
guidesymopt> BEST orientation guidesym value     -20.63647456     for aa     -1.486864772        -1.591667115       -0.3128494621     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2271365     RMS=    0.6110039040E-02
guidesymcheck> mean and sd:         0.4836149475        0.3409107140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8666019332        1.8666019332       -3.3913465123
guidesymcheck> mean and sd:         0.4849282474        0.3606735976 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.1261727195        2.4664235542       -3.1186167474
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32659 E=    -119.891344677616     steps=   98 RMS= 0.61264E-02 Markov E=    -120.227136450908     t=     1985.7
guidesymopt> initial guidesym value for identity orientation=    -20.08852577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51796338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43075994     iterations=    10 aa      1.90274       -0.317681         1.80231    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51796338     iterations=    22 aa     -1.54432        -2.40820        -1.47849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46302234     iterations=    15 aa     -2.28088       -0.148854E-01    0.812766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95802364     iterations=     8 aa     -1.89730       -0.143457E-01     1.35195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92026320     iterations=    17 aa     0.236227       -0.548083        -2.42689    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51796338     iterations=    12 aa     -1.43853        -2.43626        -1.46580    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51796338     iterations=     9 aa      2.25061        0.359860        0.709079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18336216     iterations=    15 aa    -0.304513E-01   -0.726258E-01    -1.98347    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51796338     iterations=     9 aa     -1.00996       -0.198003         1.24496    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61278517     iterations=    13 aa     0.703699        0.227809        -1.02719    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94416002     iterations=     9 aa     0.913202       -0.264595       -0.652172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51914188     iterations=    17 aa      1.84454         2.02107         1.20432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95802364     iterations=     9 aa     0.380149E-01     1.79228       -0.982424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51796338     iterations=    22 aa      1.70858        -1.37474       -0.218028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05652291     iterations=     7 aa     -1.87388        -1.46528        -1.81952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96860224     iterations=    12 aa      2.69974        -1.84477       -0.537177    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82465910     iterations=    12 aa      1.15735        0.145177        -1.81350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29276015     iterations=    13 aa     -1.77364        0.557906E-01   -0.441311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95607277     iterations=     8 aa     -1.62944        -1.23330        -1.20320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23437359     iterations=     9 aa      1.55660       -0.734206       -0.900016    
guidesymopt> BEST orientation guidesym value     -20.82465910     for aa      1.157347099        0.1451768019        -1.813503416     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8913447     RMS=    0.6126352991E-02
guidesymcheck> mean and sd:         0.4722210326        0.3928555742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.1047175024        2.1047175024       -3.2236003911
guidesymcheck> mean and sd:         0.4649121002        0.3708081643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7417829398        3.1454819447       -3.3798254142
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32660 E=    -119.699724695295     steps=   96 RMS= 0.56135E-02 Markov E=    -119.891344677616     t=     1985.8
guidesymopt> initial guidesym value for identity orientation=    -20.66793664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69013384    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62395672     iterations=    11 aa     -2.18417        0.166278         2.00323    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69013384     iterations=    17 aa      3.04201       -0.881644        0.277503E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77821222     iterations=    10 aa     0.581277       -0.987645         2.76578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57075044     iterations=     9 aa     -1.59553        -2.18819        -1.01648    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77821222     iterations=     7 aa     0.213881       -0.963322         2.20660    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23587330     iterations=    12 aa     -2.47388        0.116177E-01    -1.18425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70925580     iterations=    10 aa    -0.144437        0.671934        -1.66360    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03950428     iterations=    13 aa     0.376087        -2.28645       -0.929245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76049808     iterations=    12 aa      1.96861        0.315387       -0.983763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69013384     iterations=    12 aa     0.510725         3.11402       -0.435952E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69070347     iterations=    14 aa      3.12227       -0.609025       -0.760882E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04403885     iterations=     9 aa     0.358922        -1.01184       -0.638672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03950428     iterations=     8 aa      2.24171        0.162478        0.724321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44583017     iterations=    10 aa    -0.856110         1.87835       -0.931320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03950428     iterations=    18 aa    -0.953448       -0.914343         2.38218    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23587330     iterations=    13 aa    -0.392703        -2.14906        0.298804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03950428     iterations=    12 aa    -0.985688        0.212683        0.652246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03950428     iterations=    15 aa      2.21432       -0.943184E-01    0.599751    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23587330     iterations=     8 aa     -1.27790        0.662248         2.72142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80724038     iterations=     6 aa     -1.34453        0.468891         1.21301    
guidesymopt> BEST orientation guidesym value     -21.23587330     for aa     -1.277896594        0.6622478285         2.721415462     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6997247     RMS=    0.5613460257E-02
guidesymcheck> mean and sd:         0.4309157888        0.3164724880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4474352098        1.4474352098       -3.2585310059
guidesymcheck> mean and sd:         0.4495677744        0.3500471070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7238049308        2.3068004039       -3.6239120667
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32661 E=    -119.594340112467     steps=   68 RMS= 0.70010E-02 Markov E=    -119.699724695295     t=     1985.9
guidesymopt> initial guidesym value for identity orientation=    -20.62979023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65901777    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94110962     iterations=     6 aa      1.48407        -1.60684       -0.329785    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13647614     iterations=    20 aa     -1.16400        0.713340         2.57859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01975663     iterations=    13 aa     0.871881        0.683780         2.58350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65901777     iterations=    14 aa     0.140951       -0.230154E-01     2.50754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48282616     iterations=     7 aa     -1.23389         2.13099        -1.19701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61213041     iterations=     8 aa    -0.352648        0.582451        0.339756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64380887     iterations=     7 aa    -0.541325         1.20756       -0.155495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94110962     iterations=    10 aa     -1.02882       -0.744859E-01     1.11441    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13647614     iterations=    18 aa     0.961721        0.426870        -1.33570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94110962     iterations=     7 aa      2.15625         1.04942         1.05992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94110962     iterations=    18 aa    -0.951723        0.253186        0.507457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38871457     iterations=    12 aa     -1.85584       -0.533674        0.959748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64777863     iterations=     8 aa      1.06384        -1.49354        -1.36790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42050435     iterations=    12 aa      1.12872       -0.320942       -0.672326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72296559     iterations=    10 aa    -0.320595        -1.05054        0.187093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05176043     iterations=    15 aa     0.659117       -0.852821       -0.419689E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40274423     iterations=     5 aa    -0.870699E-01   -0.489513         2.23162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94110962     iterations=    19 aa    -0.529308        0.859459       -0.885665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72296559     iterations=     7 aa    -0.970506       -0.631239        -1.06050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94110962     iterations=    10 aa      2.15129       -0.432254        0.384707    
guidesymopt> BEST orientation guidesym value     -21.13647614     for aa     -1.164000374        0.7133400335         2.578591885     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5943401     RMS=    0.7000999961E-02
guidesymcheck> mean and sd:         0.4597475772        0.3592612355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4558027499        0.3465251590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7907503135        2.2286583293       -3.5455073264
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32662 E=    -120.136132088225     steps=   89 RMS= 0.53741E-02 Markov E=    -119.594340112467     t=     1986.0
guidesymopt> initial guidesym value for identity orientation=    -20.39372223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99564479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75331130     iterations=    10 aa      1.19629        -2.75977        -1.80568    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99564479     iterations=    13 aa     0.950350        0.205062E-01    -1.35810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59437181     iterations=    13 aa    -0.522899E-01    -1.30595        0.291937    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19763259     iterations=    12 aa      1.25578       -0.379194E-01     1.46686    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22567888     iterations=     6 aa      1.36050        0.332617       -0.129946    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19763259     iterations=    11 aa    -0.919834         1.80464       -0.301318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99564479     iterations=     9 aa    -0.509126         1.02595         2.35283    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99564479     iterations=    15 aa     -2.23426         1.48450        -1.21724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17294969     iterations=    10 aa     0.179158         2.89462       -0.612575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59437181     iterations=    15 aa      1.22054       -0.978132         1.83664    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19763259     iterations=    29 aa     0.235039        -1.15046       -0.900346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99564479     iterations=    23 aa     0.784691        -1.29053        -3.17064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29971893     iterations=    10 aa     0.510353E-01    -1.80129        -1.99773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63444919     iterations=     8 aa    -0.923221        0.590086E-02     1.22125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38979807     iterations=     9 aa     0.190847        -1.69524        0.518401E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99564479     iterations=    20 aa    -0.144505E-01    0.976421         1.55155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35393992     iterations=    11 aa      1.32895        -1.30281        0.303469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99564479     iterations=    11 aa     0.372683        0.812797        0.728765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59437181     iterations=    18 aa     -1.62049       -0.214726        -2.02233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99564479     iterations=    19 aa    -0.896975        -2.12640        0.439603    
guidesymopt> BEST orientation guidesym value     -21.19763259     for aa     0.2350393945        -1.150458075       -0.9003457425     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1361321     RMS=    0.5374140625E-02
guidesymcheck> mean and sd:         0.3932468472        0.3074365303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4227085885        1.4227085885       -3.3169056037
guidesymcheck> mean and sd:         0.4274731451        0.3861069887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1172076523        2.5016800460       -3.2861951851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32663 E=    -119.905650284132     steps=   77 RMS= 0.62561E-02 Markov E=    -120.136132088225     t=     1986.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32664 E=    -119.876978121837     steps=   70 RMS= 0.73262E-02 Markov E=    -120.136132088225     t=     1986.1
guidesymopt> initial guidesym value for identity orientation=    -20.19862156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04827801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06874383     iterations=     9 aa     -2.58135       -0.988355       -0.586831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28910482     iterations=    18 aa      1.51790        0.942675        0.922532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05921996     iterations=     8 aa     0.669080         1.28491         1.66163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37860480     iterations=    10 aa     -1.09841       -0.159369         1.78522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52309037     iterations=    23 aa      2.34093         1.06355        0.774609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77814117     iterations=    11 aa    -0.623161        -2.30106        0.496336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77814117     iterations=    14 aa     0.654416        0.487683       -0.303849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02656404     iterations=     8 aa     -1.31173        0.416075        0.309844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05921996     iterations=    11 aa     -1.84293       -0.426569        0.158729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77814117     iterations=    16 aa    -0.290886        0.937396         2.00099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05921996     iterations=     7 aa      1.14387       -0.689827        -1.12266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52467057     iterations=    16 aa    -0.818197         1.63712        0.805320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10375746     iterations=     9 aa     -2.09667         1.70359         1.01853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49336694     iterations=     8 aa      2.20936        0.896064        0.988026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58136073     iterations=    21 aa    -0.102155         2.34907        0.959053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03727002     iterations=    18 aa     0.598896       -0.590518E-01     2.94881    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04827801     iterations=    21 aa    -0.723359         2.04783       -0.522136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58136073     iterations=     8 aa      2.13035        -1.50478        -1.34286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52467057     iterations=     9 aa     -1.55119         1.25251         1.37899    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04827801     iterations=    16 aa      1.16484        0.623083         2.27140    
guidesymopt> BEST orientation guidesym value     -21.04827801     for aa      1.171267448        0.5138049634         2.140566303     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8769781     RMS=    0.7326206562E-02
guidesymcheck> mean and sd:         0.4428604900        0.3384197688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4591351224        0.3635107119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6346479522        1.6732560003       -3.5633759270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32665 E=    -119.868173019584     steps=   89 RMS= 0.75324E-02 Markov E=    -119.876978121837     t=     1986.2
guidesymopt> initial guidesym value for identity orientation=    -19.94694185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79802717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20838958     iterations=    19 aa      1.41886         1.68720       -0.778060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37652539     iterations=    10 aa      1.68104         1.26570       -0.580408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15634543     iterations=     9 aa     0.340361         1.36894       -0.350097    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79802717     iterations=    18 aa     -1.12884        0.832386         3.00529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79802717     iterations=    11 aa     0.544515        0.678735        0.104288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05682866     iterations=    10 aa    -0.577932        -1.66157         1.63761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68085618     iterations=    12 aa    -0.385694         2.03794       -0.610966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84793774     iterations=    16 aa      1.24689         2.36127        0.828522E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84793774     iterations=    12 aa    -0.597025E-01   -0.489893        0.967590    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79802717     iterations=    14 aa      1.15065        -2.32768         1.12017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11557881     iterations=     9 aa     -1.19541        0.653562         1.20940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15634543     iterations=    16 aa      1.00649         1.11823        -1.14894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11557881     iterations=     9 aa    -0.258332        -1.91745       -0.675186    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79802717     iterations=    16 aa      3.14442       -0.846077         1.34930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96146746     iterations=    14 aa      1.70123        0.762696         1.10939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39789820     iterations=    16 aa      1.17847         2.68836         1.20231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39789820     iterations=    13 aa    -0.693467       -0.754981         2.39651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11885641     iterations=     9 aa    -0.712358E-01    -2.06804       -0.584275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49819914     iterations=     9 aa     -2.50156        0.639738       -0.716087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06989399     iterations=    20 aa     -1.38950       -0.348577         1.67275    
guidesymopt> BEST orientation guidesym value     -20.79802717     for aa     -1.128838354        0.8323859588         3.005293480     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8681730     RMS=    0.7532361454E-02
guidesymcheck> mean and sd:         0.4478293747        0.3107386835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3861208412        1.3861208412       -3.6058504100
guidesymcheck> mean and sd:         0.4573472135        0.3193217297 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32666 E=    -119.868382487401     steps=   82 RMS= 0.77992E-02 Markov E=    -119.868173019584     t=     1986.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32667 E=    -119.707950889834     steps=  105 RMS= 0.70818E-02 Markov E=    -119.868382487401     t=     1986.3
guidesymopt> initial guidesym value for identity orientation=    -20.01948511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00316320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40739909     iterations=    18 aa     -1.20982         1.26799       -0.946760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40739909     iterations=    15 aa      1.41010       -0.463425       -0.229457    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00316320     iterations=     7 aa     -1.94919        -1.47982        0.148497    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00316320     iterations=     7 aa     -1.71785        -1.76350        0.279395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34359442     iterations=    13 aa     -1.97605        -1.00469        -1.13775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36754977     iterations=     8 aa     0.972274        0.251013         1.59954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72316699     iterations=    12 aa     -1.22827       -0.671738        -2.55404    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00316320     iterations=    11 aa     0.724139       -0.375329        -1.83123    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00316320     iterations=    12 aa    -0.878139        -2.39677        0.626343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75350776     iterations=     7 aa    -0.830295        0.371430        0.584962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71621271     iterations=    15 aa    -0.789339        0.405109E-01     1.09324    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00316320     iterations=    13 aa     -1.67904        -1.80466        0.299278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39143387     iterations=    22 aa     -1.20282        0.651349        -1.27975    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00316320     iterations=     7 aa     0.740482       -0.186757        -1.39431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75350776     iterations=    21 aa      2.07929       -0.908696        0.345593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85572444     iterations=    13 aa     -2.48001        0.277002       -0.900949    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03499739     iterations=    14 aa     -1.16787         1.08693        -2.72965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21050792     iterations=    18 aa      2.80875        0.417678        0.157112    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03499739     iterations=     9 aa      2.29369       -0.581249        -1.22037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49430277     iterations=     6 aa     0.278494         1.40576       -0.227441    
guidesymopt> BEST orientation guidesym value     -21.03499739     for aa      2.293687740       -0.5812490554        -1.220367997     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.7079509     RMS=    0.7081835838E-02
guidesymcheck> mean and sd:         0.4505882615        0.3355937188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4721974394        0.3690336966 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9111172767        3.2496460313       -3.1121892781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32668 E=    -120.374952732907     steps=  106 RMS= 0.70002E-02 Markov E=    -119.707950889834     t=     1986.4
guidesymopt> initial guidesym value for identity orientation=    -20.19274922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52577913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45936951     iterations=     9 aa     -1.26784       -0.576110        -1.75666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32655715     iterations=    26 aa     -2.99267        0.692761        0.141884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06068842     iterations=    15 aa      1.04154         1.28721        0.369526    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57930471     iterations=    10 aa     0.841302        0.249809       -0.908155    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05376587     iterations=    15 aa     0.462579        -3.37244        -1.50106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91325125     iterations=     9 aa    -0.593827         1.90705       -0.479653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57930471     iterations=    15 aa     0.961953       -0.619049        -2.47838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91325125     iterations=    11 aa      2.12698         1.57340        -1.76222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32655715     iterations=    17 aa      1.34023         2.75504       -0.131061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58474269     iterations=     8 aa     0.160197E-01     1.10694       -0.832944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45936951     iterations=    15 aa      1.50363         1.41755       -0.886635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27665696     iterations=    16 aa    -0.490505        -2.25323        -1.80227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10708021     iterations=     8 aa     -1.53338        -2.35527         1.21348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71987105     iterations=    11 aa    -0.942442       -0.548729E-01     1.27255    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05376587     iterations=    10 aa    -0.505002E-01    -1.09498         1.36742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91325125     iterations=    16 aa     -1.33499         1.44487        0.987611E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91325125     iterations=    13 aa     0.398264        -1.12698       -0.582524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53532971     iterations=     8 aa     0.405478        0.870325         1.07035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91325125     iterations=    11 aa      1.39312        0.307491         1.92453    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05376587     iterations=     9 aa      2.13860        0.529884       -0.609450    
guidesymopt> BEST orientation guidesym value     -21.05376587     for aa      2.138604978        0.5298843529       -0.6094499386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3749527     RMS=    0.7000243150E-02
guidesymcheck> mean and sd:         0.4409118326        0.3620114549 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348647247        0.3746472418 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.5778019028        2.2110657731       -3.4495322393
      58        1.8544940856        3.3660646413       -3.5991300151
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32669 E=     -118.9131815228 steps=   49 RMS= 0.73595E-02                               t=     1986.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32670 E=     -119.5908146665 steps=   51 RMS= 0.50650E-02                               t=     1986.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32671 E=    -119.592422790085     steps=   98 RMS= 0.66785E-02 Markov E=    -120.374952732907     t=     1986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32672 E=    -118.219959659206     steps=  117 RMS= 0.79468E-02 Markov E=    -120.374952732907     t=     1986.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32673 E=    -120.374691378257     steps=   81 RMS= 0.71763E-02 Markov E=    -120.374952732907     t=     1986.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32674 E=    -120.316035074163     steps=   69 RMS= 0.75065E-02 Markov E=    -120.374691378257     t=     1986.7
guidesymopt> initial guidesym value for identity orientation=    -20.54381594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78832216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09488300     iterations=    10 aa     0.930984       -0.714157        0.415239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80425959     iterations=    12 aa    -0.835239       -0.465611         2.15459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57765010     iterations=     6 aa     0.253268        -2.04467       -0.338475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40085065     iterations=    10 aa    -0.986472        -1.12105        -1.00148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42952162     iterations=     7 aa    -0.422944        -1.65276       -0.296417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80425959     iterations=    13 aa     0.451008        -2.45233       -0.688433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44954182     iterations=    10 aa     -1.62736         1.02286       -0.179629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61211345     iterations=     9 aa     0.615107E-02    0.792396         1.74552    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09488300     iterations=    19 aa    -0.858855         1.79597       -0.305462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42952162     iterations=    13 aa     0.935941         1.20145       -0.990122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78832216     iterations=    20 aa     -2.25168         1.33340        -1.25732    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09488300     iterations=    20 aa     -1.23015        -1.13171        -2.53637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29087514     iterations=    11 aa      2.26679        -1.32895         1.31743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56357659     iterations=    10 aa    -0.167061        0.578796       -0.279962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71561198     iterations=    14 aa    -0.626691        -3.17467        0.135941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19273586     iterations=    13 aa     -2.63924       -0.657481        0.740834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35576701     iterations=     9 aa     -1.29455       -0.522263E-01    0.396860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54944107     iterations=    21 aa    -0.983061E-01     2.37985        0.507259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57765010     iterations=     6 aa     -1.09692        -1.95308        -1.07950    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13293662     iterations=    10 aa      1.44013         1.58885        0.890642E-01
guidesymopt> BEST orientation guidesym value     -21.13293662     for aa      1.440127672         1.588846141        0.8906418235E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3160351     RMS=    0.7506453298E-02
guidesymcheck> mean and sd:         0.4490787670        0.3642308890 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4589094040        0.4010205958 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7159936052        1.8811290926       -3.8582710741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32675 E=    -117.585905779303     steps=  128 RMS= 0.75639E-02 Markov E=    -120.316035074163     t=     1986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32676 E=    -119.422618735762     steps=   81 RMS= 0.75309E-02 Markov E=    -120.316035074163     t=     1986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32677 E=    -120.327902206428     steps=   73 RMS= 0.53317E-02 Markov E=    -120.316035074163     t=     1987.0
guidesymopt> initial guidesym value for identity orientation=    -20.50125607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80982265    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87312524     iterations=    12 aa      1.38486        0.591113         2.20543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60969857     iterations=    26 aa     0.883606E-01   -0.552897E-01    0.839196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60969857     iterations=    10 aa     -2.75498        -1.48068        0.157624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80982265     iterations=    26 aa     -2.16202       -0.652013       -0.532635    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87312524     iterations=    11 aa     -2.18052       -0.600155E-01     1.13086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80982265     iterations=    17 aa      1.07912       -0.516315        -2.22458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60969857     iterations=    17 aa      2.15731         2.24879       -0.154199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52479833     iterations=    18 aa    -0.578168         1.27050        0.982733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27476740     iterations=     8 aa     -1.32692        0.457698         2.73044    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87345676     iterations=    19 aa    -0.808170       -0.528067         2.26980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80982265     iterations=    15 aa     -1.59323        -1.52448       -0.163800E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43232402     iterations=    13 aa     -1.04411         1.13505        -1.83104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33111927     iterations=     8 aa      1.05389         1.28651        -1.38452    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87312524     iterations=    11 aa    -0.816989        -1.24835        -2.17059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52479833     iterations=     7 aa     -2.09415       -0.516095        -1.55568    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12541838     iterations=     6 aa     0.762257         2.04311        0.543426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57838495     iterations=    12 aa     -1.76687        0.649862        0.978761E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80982265     iterations=    19 aa     -1.12428        -1.91475        0.290707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87312524     iterations=     7 aa      1.56350         1.90192        -1.58312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73222317     iterations=    12 aa     -2.43271         1.15472       -0.806571    
guidesymopt> BEST orientation guidesym value     -21.12541838     for aa     0.7622565524         2.043106381        0.5434255850     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3279022     RMS=    0.5331748286E-02
guidesymcheck> mean and sd:         0.4389290538        0.3796520970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670725819        0.4303848237 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32678 E=    -119.793954043086     steps=   72 RMS= 0.67174E-02 Markov E=    -120.327902206428     t=     1987.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32679 E=    -119.209359267916     steps=  101 RMS= 0.70091E-02 Markov E=    -120.327902206428     t=     1987.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32680 E=    -119.136991637973     steps=  169 RMS= 0.76103E-02 Markov E=    -120.327902206428     t=     1987.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32681 E=    -119.576289828386     steps=   71 RMS= 0.67969E-02 Markov E=    -120.327902206428     t=     1987.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32682 E=    -120.326588275142     steps=   61 RMS= 0.67502E-02 Markov E=    -120.327902206428     t=     1987.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32683 E=    -119.899759734965     steps=   85 RMS= 0.60594E-02 Markov E=    -120.326588275142     t=     1987.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32684 E=    -120.327166611238     steps=   65 RMS= 0.77768E-02 Markov E=    -120.326588275142     t=     1987.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32685 E=    -119.557308195802     steps=  134 RMS= 0.70857E-02 Markov E=    -120.327166611238     t=     1987.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32686 E=    -120.103033679720     steps=  123 RMS= 0.64213E-02 Markov E=    -120.327166611238     t=     1987.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32687 E=    -120.053112934543     steps=   78 RMS= 0.49038E-02 Markov E=    -120.327166611238     t=     1987.5
guidesymopt> initial guidesym value for identity orientation=    -20.43365597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52532393    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86858916     iterations=    23 aa    -0.397252        -1.25417        -1.74586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52532393     iterations=    15 aa    -0.148992       -0.180904        -2.45444    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86858916     iterations=     8 aa    -0.250979        -1.24873        -1.56180    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05876778     iterations=    17 aa     -1.13943         2.23750         1.32610    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05876778     iterations=    11 aa     -2.33554         1.69709         1.58404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54264455     iterations=    13 aa     -1.24433       -0.444782        0.359353E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18628790     iterations=     9 aa      1.90046        0.232210        0.492655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45863936     iterations=     7 aa     -2.46231       -0.532200E-01    -1.36944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86858916     iterations=    12 aa     -2.05003        -1.68743         1.67883    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05876778     iterations=     7 aa    -0.425500       -0.943263        0.658081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18628790     iterations=     8 aa      1.89456       -0.454665E-01    0.295561    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05876778     iterations=    17 aa    -0.157061        -1.06947         1.16057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86858916     iterations=    14 aa      1.25651       -0.522750E-01     1.48157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45863936     iterations=     6 aa    -0.537439E-01     1.08008        0.635889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83755375     iterations=    15 aa     -3.32814       -0.880477        -1.14571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86858916     iterations=    19 aa     -1.34183        -1.04802        -2.69190    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05876778     iterations=    13 aa      2.24230        -1.12096        -1.32125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30477720     iterations=    10 aa    -0.519208       -0.879073       -0.823345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42938556     iterations=    11 aa    -0.187777        -1.70455         2.19149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78607801     iterations=    13 aa     0.894822       -0.748410        -2.27818    
guidesymopt> BEST orientation guidesym value     -21.05876778     for aa     -1.139431409         2.237498995         1.326100120     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0531129     RMS=    0.4903844158E-02
guidesymcheck> mean and sd:         0.4401167128        0.3441473025 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4554358682        0.3761622804 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.6670029032        1.9039928924       -3.9116193852
      58        1.7567872144        2.9141511891       -3.4622382707
guidesymcheck> suggest replacing atom       58 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32688 E=     -118.9846500783 steps=   90 RMS= 0.77676E-02                               t=     1987.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32689 E=     -118.2500897795 steps=   52 RMS= 0.71488E-02                               t=     1987.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32690 E=    -118.940803636446     steps=  123 RMS= 0.64144E-02 Markov E=    -120.053112934543     t=     1987.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32691 E=    -119.898172770429     steps=   84 RMS= 0.78780E-02 Markov E=    -120.053112934543     t=     1987.8
guidesymopt> initial guidesym value for identity orientation=    -20.51260974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91950626    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97480892     iterations=    15 aa    -0.976763       -0.810537         2.55449    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97480892     iterations=    18 aa     0.342081         1.08307        -2.12300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91170769     iterations=    18 aa     -1.61583        -1.68364        0.158003    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03981887     iterations=    15 aa     -1.19507         2.24108         1.38496    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03981887     iterations=    11 aa     -2.44976         1.65000         1.61972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90652698     iterations=    18 aa     0.338846        -1.09702         1.44786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51089019     iterations=    11 aa     0.838800         2.49966        -1.34887    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67817611     iterations=     6 aa     0.540100        0.634102        -2.96640    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03981887     iterations=    22 aa      1.28732         1.68697        0.206656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62669014     iterations=    16 aa      1.72659        -1.09399        -1.13287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67817611     iterations=    22 aa    -0.619564E-01    -2.72443       -0.577922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52687977     iterations=    19 aa     -2.38844         2.10006        0.122167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97480892     iterations=    12 aa     -1.00476       -0.725359E-01     1.45770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97502239     iterations=    17 aa     0.919170       -0.647258        0.505827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97502239     iterations=     7 aa    -0.136413        -1.21430        -1.39393    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03981887     iterations=    13 aa    -0.902157       -0.507440       -0.423938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57069399     iterations=    14 aa     -1.84316        -1.23071         1.31944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57877461     iterations=    17 aa     0.313743        0.428733         1.06728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67817611     iterations=     9 aa      1.84811        -1.82120       -0.299571E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90652698     iterations=    12 aa     -1.25870        0.467430E-01    -1.96984    
guidesymopt> BEST orientation guidesym value     -21.03981887     for aa    -0.9021566569       -0.5074402404       -0.4239378442     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8981728     RMS=    0.7877960030E-02
guidesymcheck> mean and sd:         0.4788032771        0.4020283226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9553972401        1.9553972401       -3.6075524478
guidesymcheck> mean and sd:         0.4628514246        0.3624242286 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32692 E=    -120.215767989668     steps=   79 RMS= 0.78717E-02 Markov E=    -119.898172770429     t=     1987.9
guidesymopt> initial guidesym value for identity orientation=    -20.51446160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87978280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50635717     iterations=    16 aa     -2.73642        0.508988        0.303169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53449299     iterations=     7 aa    -0.192365E-02    0.583879E-01     1.49133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65112293     iterations=     7 aa    -0.709476       -0.496928        -1.56572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59346574     iterations=    11 aa      1.70894        0.382243E-01   -0.123910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70289243     iterations=    12 aa    -0.154994        -1.12356       -0.984064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59287293     iterations=    10 aa      1.25240        -1.00857       -0.815364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59287293     iterations=    11 aa    -0.964444        -1.69530         1.78750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59346574     iterations=     9 aa     0.710599         1.87454         1.55940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51815648     iterations=    14 aa      2.83070        -1.24793       -0.109000    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96262721     iterations=    11 aa    -0.747453       -0.662600        0.208699E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61051801     iterations=     7 aa     0.305914E-01    -1.68397       -0.448462E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51815648     iterations=     7 aa     -1.73992         2.61359        0.132220    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96588050     iterations=    19 aa     -1.03549       -0.366125         1.97765    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56077593     iterations=    10 aa     -1.11861         1.10257         1.85814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87978280     iterations=    12 aa     -2.30134         1.19293        -1.30996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34942478     iterations=     9 aa     -1.54220         1.28964         1.33497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52225181     iterations=    12 aa      1.98521        -1.31041        0.757674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50635717     iterations=     8 aa    -0.461639E-01   -0.465198        -1.82236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50989010     iterations=     6 aa      1.78847        -2.39468        0.759565    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00583413     iterations=    13 aa     0.517158        -1.20090         1.52707    
guidesymopt> BEST orientation guidesym value     -21.00583413     for aa     0.5171582531        -1.200895289         1.527070655     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2157680     RMS=    0.7871677335E-02
guidesymcheck> mean and sd:         0.4796482005        0.3459593732 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5209692898        1.5209692898       -3.4918422955
guidesymcheck> mean and sd:         0.5210469775        0.5608909387 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        2.2868085239        3.3122112933       -3.6588610910
      15        3.6109250210        4.5331900046       -3.6040741424
guidesymcheck> suggest replacing atom       15 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32693 E=     -119.7934914941 steps=   64 RMS= 0.66749E-02                               t=     1987.9
guidesymcheck> suggest replacing atom       23 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32694 E=     -119.3424275513 steps=   99 RMS= 0.63440E-02                               t=     1988.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32695 E=    -118.774285955425     steps=  106 RMS= 0.72632E-02 Markov E=    -120.215767989668     t=     1988.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32696 E=    -120.216624655722     steps=   89 RMS= 0.56280E-02 Markov E=    -120.215767989668     t=     1988.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32697 E=    -119.434756675518     steps=  102 RMS= 0.74008E-02 Markov E=    -120.216624655722     t=     1988.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32698 E=    -120.127645467703     steps=  113 RMS= 0.58357E-02 Markov E=    -120.216624655722     t=     1988.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32699 E=    -119.784767951503     steps=   79 RMS= 0.72038E-02 Markov E=    -120.216624655722     t=     1988.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32700 E=    -120.211274052793     steps=  112 RMS= 0.76432E-02 Markov E=    -120.216624655722     t=     1988.3
guidesymopt> initial guidesym value for identity orientation=    -20.46962633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91466631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40973011     iterations=     9 aa     0.375438         1.17054        0.180863    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96664212     iterations=    19 aa     0.943108       -0.260737        -1.74824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26987966     iterations=     8 aa    -0.255326        -2.09491       -0.135278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53090945     iterations=     8 aa     -2.72261        0.698243        0.764382E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02076962     iterations=    11 aa     -1.29406         1.45674        0.580958E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92622057     iterations=    14 aa    -0.183779        0.928380        -1.31351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96664212     iterations=    12 aa     0.115118        0.928072         1.45534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48569688     iterations=     9 aa    -0.277884E-01   -0.622975E-01    -2.72393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42265814     iterations=    17 aa      1.53384        0.776779        -1.78670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92622057     iterations=    15 aa      2.26191       -0.488158        0.477418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92622057     iterations=    16 aa    -0.259789E-01    0.988369        -1.62399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96664212     iterations=    11 aa    -0.405308         1.03494         2.35571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92622057     iterations=    14 aa    -0.630947        0.606509       -0.178813    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02076962     iterations=    19 aa      1.39488        0.717307         2.23970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92622057     iterations=    10 aa      1.95021        -1.16461        0.139365    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04368211     iterations=    14 aa    -0.144283        -1.11849        0.936432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02076962     iterations=    16 aa    -0.390088        -1.33771        -1.73292    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04368211     iterations=    34 aa     -1.29835        0.303894        -2.02773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96664212     iterations=    12 aa    -0.523996         1.03673         2.52179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96664212     iterations=     7 aa     0.696276        0.484980       -0.112931    
guidesymopt> BEST orientation guidesym value     -21.04368211     for aa    -0.1442827345        -1.118494520        0.9364315244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2112741     RMS=    0.7643237407E-02
guidesymcheck> mean and sd:         0.4571298995        0.3305762747 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498351028        0.3312883483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32701 E=    -119.444141143227     steps=   75 RMS= 0.77585E-02 Markov E=    -120.211274052793     t=     1988.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32702 E=    -119.404510017647     steps=  104 RMS= 0.72865E-02 Markov E=    -120.211274052793     t=     1988.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32703 E=    -120.098160497559     steps=   84 RMS= 0.79448E-02 Markov E=    -120.211274052793     t=     1988.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32704 E=    -119.291267554751     steps=  106 RMS= 0.63467E-02 Markov E=    -120.211274052793     t=     1988.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32705 E=    -120.633879292434     steps=  214 RMS= 0.73422E-02 Markov E=    -120.211274052793     t=     1988.7
guidesymopt> initial guidesym value for identity orientation=    -20.38382697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79012405    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01470845     iterations=    15 aa      1.15281         1.71697        0.263864E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16203332     iterations=    17 aa     -1.67126        -1.62039        0.143039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77406435     iterations=     9 aa     0.216097E-01    -2.68739       -0.455815    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53533062     iterations=    10 aa    -0.483509        0.943365        0.182748E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57607757     iterations=    16 aa     0.294681       -0.298764E-02    0.675467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37961194     iterations=    10 aa    -0.133097        -1.98283        -1.63017    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38712617     iterations=    16 aa     0.468702        -1.51523        0.704352    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16203332     iterations=    17 aa      1.07332        -2.51110         1.15434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77406435     iterations=    11 aa     -1.37302        -2.49916       -0.720003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53533062     iterations=    13 aa      1.10823        -1.76457        0.118563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49855496     iterations=     5 aa     -2.62334         1.58802        0.686795E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57607757     iterations=    11 aa     0.907477         2.95786       -0.449712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01470845     iterations=    27 aa    -0.391823E-01    -1.12986         1.03802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53533062     iterations=    10 aa    -0.300435        -2.14515       -0.719445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67197315     iterations=    12 aa    -0.601380E-01     2.14681       -0.737539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47537840     iterations=     9 aa     0.936427         2.50828        0.156304    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59027580     iterations=     9 aa     -2.27428        0.178811        -1.78506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53533062     iterations=     8 aa    -0.197904        -2.14409       -0.665427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67197315     iterations=    11 aa    -0.936160        -1.09832        -2.34380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83710473     iterations=    17 aa    -0.977642       -0.107688         1.53731    
guidesymopt> BEST orientation guidesym value     -21.16203332     for aa      1.073316454        -2.511097861         1.154344515     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6338793     RMS=    0.7342178499E-02
guidesymcheck> mean and sd:         0.4591826867        0.4278858457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.3498985586        2.3498985586       -3.5386782528
guidesymcheck> mean and sd:         0.4387893735        0.3579846346 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7406749641        4.0905735227       -3.5386782528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32706 E=    -119.219181092763     steps=  103 RMS= 0.56612E-02 Markov E=    -120.633879292434     t=     1988.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32707 E=    -120.730642048614     steps=  117 RMS= 0.75047E-02 Markov E=    -120.633879292434     t=     1988.8
guidesymopt> initial guidesym value for identity orientation=    -20.07454222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35154199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66245941     iterations=    13 aa    -0.122960        0.843887        -1.53862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63901688     iterations=    20 aa      1.16164        0.214690         1.74582    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84053137     iterations=     9 aa     -1.43361        0.545651E-01    -1.92084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63901688     iterations=     8 aa     0.231658E-01    -1.11512        -1.38221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84053137     iterations=    10 aa     -1.12574       -0.553125        -1.08961    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87646548     iterations=    10 aa     -1.43273         2.59707        -1.28460    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35154199     iterations=     8 aa      2.91934        0.149872       -0.163306    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87646548     iterations=     9 aa      1.13376        -2.50281         1.17561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49830987     iterations=    17 aa     -2.53596       -0.398163       -0.768958    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87646548     iterations=     9 aa     -1.06307        -2.11948        0.484691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13680216     iterations=     7 aa     0.774239        -1.22836        -1.49042    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87646548     iterations=    12 aa    -0.487358        -2.39424        0.727693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03287519     iterations=     7 aa    -0.585593        -1.34656         1.58478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66245941     iterations=    13 aa      2.35687       -0.503941        0.379973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84053137     iterations=     7 aa    -0.328984         2.03259        0.838656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63901688     iterations=    17 aa     -1.90845        0.981337        0.367129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84053137     iterations=    13 aa     0.722358        -1.19348         1.78708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12182987     iterations=     7 aa      1.09909         1.49020         1.78511    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87646548     iterations=    11 aa     0.877315       -0.545041        -2.18501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63901688     iterations=    10 aa     -2.15467        -1.43481         1.41641    
guidesymopt> BEST orientation guidesym value     -20.87646548     for aa     0.8773146236       -0.5450409395        -2.185011128     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7306420     RMS=    0.7504716523E-02
guidesymcheck> mean and sd:         0.4524354280        0.3707186603 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5904531203        1.5904531203       -3.4372815561
      53        2.0457266696        2.0457266696       -3.7279967446
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32708 E=     -120.4036471532 steps=  110 RMS= 0.62022E-02                               t=     1989.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32709 E=     -120.7309872692 steps=   52 RMS= 0.76754E-02                               t=     1989.0
guidesymcheck> mean and sd:         0.4197850407        0.3059239540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6988444226        2.6585543474       -3.4912831358
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32710 E=    -119.993653193018     steps=  142 RMS= 0.61534E-02 Markov E=    -120.730642048614     t=     1989.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32711 E=    -121.104992249035     steps=   90 RMS= 0.71111E-02 Markov E=    -120.730642048614     t=     1989.1
guidesymopt> initial guidesym value for identity orientation=    -20.03559795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33367991    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78035814     iterations=    16 aa      1.90542        0.863013       -0.487442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99730960     iterations=     5 aa     0.843867        0.207179       -0.651237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41055651     iterations=     9 aa      2.28260         1.92682        0.841234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15066490     iterations=     8 aa     -1.42523        -1.08045         1.31477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68222262     iterations=    16 aa      2.34013       -0.544748        0.340890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77596371     iterations=    10 aa    -0.842517       -0.822731       -0.513239    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99730960     iterations=     9 aa     0.848950       -0.758209        -2.42654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20059098     iterations=    13 aa     -1.29228        0.362138       -0.883974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68222262     iterations=    11 aa    -0.663223        0.384583        0.119762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68222262     iterations=    11 aa    -0.412323        -2.62260       -0.971349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60022155     iterations=     9 aa      1.33189        0.166235         1.68426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09894576     iterations=     8 aa    -0.681929        -1.55825         1.26680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01837376     iterations=    10 aa     0.966304        0.930567       -0.404041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21800724     iterations=     6 aa    -0.400593        -2.04787         1.90804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31602133     iterations=    12 aa     0.790083E-01   -0.314526         2.57019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31766625     iterations=    13 aa    -0.339090E-01     1.33065        0.233847E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99730960     iterations=     9 aa     0.733419        -1.05392        -2.82730    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99730960     iterations=     8 aa    -0.801007E-01     1.02172         1.97019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77596371     iterations=    16 aa     -2.90673        0.552965         1.84621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78035814     iterations=    18 aa    -0.304669        -1.08240        0.851602    
guidesymopt> BEST orientation guidesym value     -20.99730960     for aa     0.8489502084       -0.7582094954        -2.426544073     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1049922     RMS=    0.7111061620E-02
guidesymcheck> mean and sd:         0.4249393601        0.3784893806 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.6365222446        1.6365222446       -3.1960491023
      53        1.7997638578        1.7997638578       -3.6923112571
      58        1.8514593788        1.8514593788       -3.3203769851
guidesymcheck> suggest replacing atom       58 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32712 E=     -121.1056793327 steps=   30 RMS= 0.52378E-02                               t=     1989.2
guidesymcheck> suggest replacing atom       34 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32713 E=     -119.7275407291 steps=   70 RMS= 0.78356E-02                               t=     1989.2
guidesymcheck> mean and sd:         0.4117166664        0.3386515893 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.4737572502        3.3252166290       -3.1312511683
      15        1.8952019901        2.7955575382       -3.1915387846
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32714 E=     -120.7047450719 steps=   96 RMS= 0.66145E-02                               t=     1989.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32715 E=     -121.0116214684 steps=   80 RMS= 0.55625E-02                               t=     1989.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32716 E=    -120.319610281686     steps=   79 RMS= 0.73659E-02 Markov E=    -121.104992249035     t=     1989.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32717 E=    -120.776145060288     steps=   74 RMS= 0.61543E-02 Markov E=    -121.104992249035     t=     1989.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32718 E=    -120.587769338476     steps=   81 RMS= 0.71882E-02 Markov E=    -121.104992249035     t=     1989.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32719 E=    -120.160205879121     steps=  138 RMS= 0.61758E-02 Markov E=    -121.104992249035     t=     1989.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32720 E=    -121.105767062965     steps=   61 RMS= 0.41339E-02 Markov E=    -121.104992249035     t=     1989.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32721 E=    -120.544718759912     steps=  103 RMS= 0.72988E-02 Markov E=    -121.105767062965     t=     1989.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32722 E=    -120.517261516091     steps=   84 RMS= 0.60943E-02 Markov E=    -121.105767062965     t=     1989.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32723 E=    -119.204459340847     steps=   88 RMS= 0.65139E-02 Markov E=    -121.105767062965     t=     1989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32724 E=    -121.104936000806     steps=   60 RMS= 0.76443E-02 Markov E=    -121.105767062965     t=     1989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32725 E=    -121.060914198146     steps=   48 RMS= 0.77817E-02 Markov E=    -121.104936000806     t=     1989.8
guidesymopt> initial guidesym value for identity orientation=    -20.04973363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34615633    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77423547     iterations=    13 aa      2.36407        0.520141        0.980346    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83791866     iterations=    10 aa     -1.00050       -0.500982       -0.703329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24608575     iterations=    15 aa      1.70315       -0.474814        0.675477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24608575     iterations=     8 aa    -0.749160         1.22841       -0.480261    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03793581     iterations=     9 aa    -0.483732        -2.38109        0.772382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77423547     iterations=     7 aa    -0.495662E-01     1.02381        -1.46295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66453202     iterations=    26 aa      1.08665       -0.488762        0.766132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21095513     iterations=     8 aa     0.943895         1.32318         1.85768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69794322     iterations=     7 aa      2.39894        0.961244        0.836822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39471665     iterations=    10 aa    -0.559404         1.04401        0.877172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04851140     iterations=    11 aa     0.330753         1.83153       -0.255874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38488901     iterations=     9 aa      1.84246        0.212777        -2.34140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83566911     iterations=     7 aa      2.30609       -0.872413        -1.53209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66453202     iterations=     9 aa     -2.00911        0.503508        0.776725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30365808     iterations=     9 aa    -0.973589         2.90932        0.344228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16317765     iterations=     5 aa    -0.693336        -2.44649        -1.99785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63622341     iterations=    10 aa    -0.645284         2.19309       -0.608537    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03793581     iterations=     7 aa     -1.35210        -1.88847        0.370153    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03793581     iterations=     8 aa     -1.71082        -1.53506        0.147742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63622341     iterations=    17 aa    -0.415357        -1.10095        -2.20206    
guidesymopt> BEST orientation guidesym value     -21.03793581     for aa     -1.352095412        -1.888470073        0.3701534355     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0609142     RMS=    0.7781656931E-02
guidesymcheck> mean and sd:         0.4222986849        0.3563132518 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.8016815588        1.8016815588       -3.3435386267
      15        1.8262190332        1.8262190332       -3.5815036652
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32726 E=     -119.5900817649 steps=   43 RMS= 0.72977E-02                               t=     1989.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32727 E=     -121.0161384766 steps=   72 RMS= 0.74119E-02                               t=     1989.9
guidesymcheck> mean and sd:         0.4209087006        0.3648960169 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7142919816        3.5159735403       -3.4831923637
      53        1.8826495841        2.2055931645       -3.5437812900
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32728 E=     -119.6672165717 steps=   68 RMS= 0.75761E-02                               t=     1989.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32729 E=     -119.9528493975 steps=   80 RMS= 0.78281E-02                               t=     1989.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32730 E=    -119.542497587245     steps=  117 RMS= 0.68213E-02 Markov E=    -121.060914198146     t=     1990.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32731 E=    -120.585797337783     steps=  188 RMS= 0.58930E-02 Markov E=    -121.060914198146     t=     1990.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32732 E=    -121.105454404973     steps=   71 RMS= 0.64175E-02 Markov E=    -121.060914198146     t=     1990.2
guidesymopt> initial guidesym value for identity orientation=    -20.00677172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31404711    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34485953     iterations=    19 aa     -1.19267        0.726817         1.76820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23289833     iterations=    14 aa     -2.28996        -1.51445       -0.185584    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63610493     iterations=    16 aa      1.33349        0.906993         2.45283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10686367     iterations=    23 aa     -1.05753        -1.14457         1.64444    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78051111     iterations=    10 aa     0.288771        -1.22352         1.70722    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01610283     iterations=    21 aa     -1.95585        -1.19686       -0.427878E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68597453     iterations=    10 aa    -0.575031        0.504073       -0.240472    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01610283     iterations=    12 aa     0.432568        0.765015        0.873221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15885341     iterations=    16 aa    -0.830499         1.17658       -0.402456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31404711     iterations=     8 aa      2.08852        -2.68241        0.176201E-04
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72689667     iterations=     9 aa    -0.961669       -0.911796         2.66165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63610493     iterations=    11 aa      1.08870         2.07757        -1.42819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68597453     iterations=    12 aa    -0.821217E-01    0.862655        -1.66912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78051111     iterations=     7 aa     0.516113        -1.22582         1.98976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23289833     iterations=     9 aa     -2.62735       -0.906846       -0.319077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11002427     iterations=     9 aa     0.523649         1.70395         1.40672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34485953     iterations=    14 aa    -0.698850         1.04021         1.03807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72689667     iterations=    10 aa    -0.440874        0.830036       -0.675843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43876503     iterations=     8 aa    -0.459878        0.297969        0.486576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15885341     iterations=     6 aa      1.60200       -0.669036        0.467440    
guidesymopt> BEST orientation guidesym value     -21.01610283     for aa     0.4325681215        0.7650151443        0.8732214964     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1054544     RMS=    0.6417531578E-02
guidesymcheck> mean and sd:         0.4182949110        0.3643231046 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7386415101        1.7386415101       -3.3178745536
      53        1.8449045832        1.8449045832       -3.6930256549
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32733 E=     -119.6667963759 steps=   59 RMS= 0.75128E-02                               t=     1990.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32734 E=     -119.9524532763 steps=   63 RMS= 0.71589E-02                               t=     1990.3
guidesymcheck> mean and sd:         0.4114578586        0.3360490657 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5878221373        3.3264636474       -2.0337128672
      15        1.7978110266        2.6281499921       -3.6511143393
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32735 E=     -120.7049847319 steps=  101 RMS= 0.49955E-02                               t=     1990.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32736 E=     -121.0107852190 steps=   78 RMS= 0.68669E-02                               t=     1990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32737 E=    -120.585871138947     steps=  102 RMS= 0.79844E-02 Markov E=    -121.105454404973     t=     1990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32738 E=    -119.391736108186     steps=  148 RMS= 0.78396E-02 Markov E=    -121.105454404973     t=     1990.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32739 E=    -120.001379548316     steps=  242 RMS= 0.62367E-02 Markov E=    -121.105454404973     t=     1990.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32740 E=    -119.644817396241     steps=   75 RMS= 0.76280E-02 Markov E=    -121.105454404973     t=     1990.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32741 E=    -118.989033948037     steps=  148 RMS= 0.78185E-02 Markov E=    -121.105454404973     t=     1990.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32742 E=    -118.929616427078     steps=  133 RMS= 0.75933E-02 Markov E=    -121.105454404973     t=     1990.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32743 E=    -121.105335021076     steps=   74 RMS= 0.62963E-02 Markov E=    -121.105454404973     t=     1990.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32744 E=    -120.958786555377     steps=   99 RMS= 0.79815E-02 Markov E=    -121.105335021076     t=     1991.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32745 E=    -121.129027449276     steps=   61 RMS= 0.65742E-02 Markov E=    -121.105335021076     t=     1991.0
guidesymopt> initial guidesym value for identity orientation=    -19.90044340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15249769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39015213     iterations=    11 aa     0.808504       -0.809888       -0.165219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02988815     iterations=    16 aa     -1.01996       -0.878694        0.851902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99723208     iterations=    11 aa     -2.98768       -0.412741        0.518865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07265507     iterations=    11 aa    -0.264351        0.424373E-01    -1.28828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67774229     iterations=    20 aa      2.42193        0.789409        0.859234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67774229     iterations=    11 aa      2.06107        -1.14255        0.121778    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15249769     iterations=    11 aa     0.834304        0.113588       -0.851929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02964216     iterations=    11 aa     0.878148        -1.47055        -1.57784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11218011     iterations=     8 aa     0.590761         1.00259        -1.06048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00705383     iterations=    23 aa     -1.62309        -2.83791        0.598603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51131951     iterations=    15 aa     0.392811        -1.22158         1.85190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48164051     iterations=    12 aa    -0.388226E-01    -1.22600        -1.22177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67774229     iterations=    11 aa    -0.751981        0.269338        0.543271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51131951     iterations=    10 aa    -0.540433         2.22400         1.13443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87155428     iterations=     8 aa      2.68159       -0.160641        -1.72970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67774229     iterations=    13 aa     -2.30286        -2.02370        -1.24462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11218011     iterations=    16 aa     -1.37329        0.350343         2.19499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06954015     iterations=    18 aa     -1.97104        -2.54858        0.132136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51131951     iterations=    15 aa    -0.289532        -1.07995        0.849163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02964216     iterations=     8 aa     -1.36353        -1.14197         1.08043    
guidesymopt> BEST orientation guidesym value     -21.15249769     for aa     0.8750642850       -0.8803392497E-01    -1.293126773     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1290274     RMS=    0.6574152223E-02
guidesymcheck> mean and sd:         0.3924640724        0.3686065917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8614574891        1.8614574891       -3.6582315920
guidesymcheck> mean and sd:         0.3791392256        0.3374564454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5739778884        2.8098288413       -3.7653341959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32746 E=    -121.077919830200     steps=   72 RMS= 0.76345E-02 Markov E=    -121.129027449276     t=     1991.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32747 E=    -121.098665501330     steps=  115 RMS= 0.63870E-02 Markov E=    -121.129027449276     t=     1991.1
guidesymopt> initial guidesym value for identity orientation=    -19.89583865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52861376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95456563     iterations=     8 aa      1.65855         2.41449        0.105084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46664569     iterations=     9 aa    -0.891642        0.259645        0.717539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02628879     iterations=     7 aa     -1.36978        -1.26374        -1.02723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78839652     iterations=    13 aa    -0.597977       -0.207802        -1.09664    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03063150     iterations=    10 aa     -2.95860        -1.20452        0.104346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80323605     iterations=     9 aa     -2.42230         1.37732        0.988380    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52861376     iterations=    18 aa     0.974111       -0.875489E-02     1.32013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88585212     iterations=     8 aa     -2.98725       -0.624256        0.441366    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52861376     iterations=    16 aa     -2.33026        0.175602        0.677927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46401050     iterations=     7 aa      1.38671         1.44392       -0.229971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46664569     iterations=    15 aa    -0.385192        -2.46206        -1.05753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83232156     iterations=     5 aa     0.963271       -0.305834         2.01276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48671959     iterations=    12 aa     -1.47895        -1.80108        0.326095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94167908     iterations=     8 aa      1.39130        -1.23473       -0.958865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46664569     iterations=    15 aa    -0.680639        0.600200       -0.989748E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97474234     iterations=     9 aa     -1.29995        0.414392       -0.808349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94167908     iterations=     9 aa     -1.21500       -0.837992         1.08966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48671959     iterations=     8 aa    -0.545606        -2.38178        0.763775    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52861376     iterations=    15 aa     -1.97990        -1.94212         1.33335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08830704     iterations=     8 aa     0.233216         2.00263         2.10295    
guidesymopt> BEST orientation guidesym value     -20.52861376     for aa     0.9741109113       -0.8754894868E-02     1.320126593     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0986655     RMS=    0.6386979890E-02
guidesymcheck> mean and sd:         0.4465513806        0.3071395736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6329728650        1.6329728650       -3.2814600502
guidesymcheck> mean and sd:         0.4605559327        0.3299070946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5236855822        1.7147003849       -3.6780232637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32748 E=    -118.926637098515     steps=   89 RMS= 0.76017E-02 Markov E=    -121.098665501330     t=     1991.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32749 E=    -121.100390657050     steps=   90 RMS= 0.78556E-02 Markov E=    -121.098665501330     t=     1991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32750 E=    -119.147155581627     steps=  159 RMS= 0.70297E-02 Markov E=    -121.100390657050     t=     1991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32751 E=    -119.687990597038     steps=  218 RMS= 0.70188E-02 Markov E=    -121.100390657050     t=     1991.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32752 E=    -120.915452347650     steps=  109 RMS= 0.78980E-02 Markov E=    -121.100390657050     t=     1991.5
guidesymopt> initial guidesym value for identity orientation=    -20.27097363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72523222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32833322     iterations=    19 aa     0.190088        0.372822        0.201935    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72523222     iterations=    10 aa     0.894744       -0.552802        0.463804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30657805     iterations=    15 aa      1.29810        -1.03792        -1.21005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78831511     iterations=    21 aa     0.620837E-01    -1.20035         1.13106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67895454     iterations=     9 aa     0.169759         2.23759        -1.14216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72523222     iterations=     7 aa     0.838114       -0.625386        0.304955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72523222     iterations=    11 aa      1.14568       -0.298707E-01     1.41001    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96191202     iterations=    15 aa      2.31276       -0.196791        0.592607    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94315657     iterations=    17 aa     -2.09966       -0.978668       -0.119853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78831511     iterations=    11 aa     -1.07581         2.02685         1.27815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03300280     iterations=     9 aa     -1.43590        0.380107         1.22810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78831511     iterations=    26 aa     0.518999        -1.20920         1.73955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94315657     iterations=    12 aa     -1.73473        -1.54038        0.174429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94315657     iterations=     7 aa     0.885708       -0.363793        -1.76466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72523222     iterations=    16 aa     -2.26840       -0.918283         1.30452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11291283     iterations=     8 aa    -0.449264         1.82735        -1.50464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14716539     iterations=    14 aa    -0.998022       -0.320069        0.650232E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45740455     iterations=     7 aa     -1.09943        -1.71504       -0.688644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28243441     iterations=    10 aa     -2.66667        -1.52268        0.286904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45740455     iterations=    10 aa     0.361390         1.12820       -0.484595    
guidesymopt> BEST orientation guidesym value     -20.96191202     for aa      2.312760069       -0.1967914798        0.5926069590     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9154523     RMS=    0.7898022625E-02
guidesymcheck> mean and sd:         0.4259892713        0.3274306370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6995627492        1.6995627492       -3.8428297645
guidesymcheck> mean and sd:         0.4360310589        0.3337608201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8411742129        2.7918540597       -3.7654145035
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32753 E=    -120.943279380199     steps=   68 RMS= 0.56209E-02 Markov E=    -120.915452347650     t=     1991.6
guidesymopt> initial guidesym value for identity orientation=    -20.29250671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82700867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10282191     iterations=    10 aa      1.17740        -2.26447        -1.41563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45158380     iterations=     7 aa      1.03910        -1.66195        0.680306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28911326     iterations=    15 aa     -1.28068        0.469549       -0.766072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40083794     iterations=    10 aa     0.947502E-01   -0.294964E-01     2.22846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49846857     iterations=    10 aa    -0.175866         2.38565       -0.826143    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04228370     iterations=     7 aa    -0.786574        0.378490        0.423367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52600204     iterations=    14 aa     -2.17246        0.413452         1.19375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82700867     iterations=    12 aa      2.22875       -0.364651        -1.13512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40083794     iterations=    11 aa     0.656761E-02   -0.797235E-01   -0.143650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64341068     iterations=     7 aa      1.33605        0.504523         2.24618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30123488     iterations=     8 aa     0.165638        -1.86668        -1.03608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45158380     iterations=    13 aa    -0.103325         1.23729        0.545744E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40794345     iterations=     8 aa    -0.139200        0.444878         1.62405    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04228370     iterations=     9 aa     -1.84503        -2.19827        -1.32604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92775853     iterations=    18 aa    -0.181032         1.03858         2.21769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92775853     iterations=    12 aa    -0.316920        -2.46572        0.856607    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45158380     iterations=     6 aa     0.456248         1.18971       -0.723568    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04228370     iterations=    16 aa      2.38769        0.968033E-01    0.724158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40794345     iterations=     7 aa     0.255611        0.329392       -0.272132    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04228370     iterations=    10 aa     0.235140         1.03691        -2.06992    
guidesymopt> BEST orientation guidesym value     -21.04228370     for aa    -0.7865740683        0.3784897952        0.4233673900     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9432794     RMS=    0.5620897426E-02
guidesymcheck> mean and sd:         0.4709064685        0.4332390696 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5298432784        2.5298432784       -3.0945914924
guidesymcheck> mean and sd:         0.4209407446        0.3161280518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5220771213        2.0616526781       -3.8261652760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32754 E=    -119.852241807015     steps=   92 RMS= 0.62870E-02 Markov E=    -120.943279380199     t=     1991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32755 E=    -119.915212708309     steps=   65 RMS= 0.76981E-02 Markov E=    -120.943279380199     t=     1991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32756 E=    -120.942997228569     steps=   76 RMS= 0.48548E-02 Markov E=    -120.943279380199     t=     1991.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32757 E=    -120.947451482559     steps=  107 RMS= 0.71802E-02 Markov E=    -120.942997228569     t=     1991.8
guidesymopt> initial guidesym value for identity orientation=    -20.42768684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45095913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25217688     iterations=    13 aa    -0.587154       -0.612021E-01    -1.36650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45095913     iterations=    10 aa    -0.646939E-02   -0.471033E-01   -0.194337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28251566     iterations=    10 aa     0.867996        -1.29491       -0.992923    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69200679     iterations=    12 aa     -2.24057         1.24975       -0.963786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57638137     iterations=     8 aa     0.397209         1.12169       -0.495715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37375264     iterations=    15 aa      1.99934        0.337427E-01    -2.10907    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00277068     iterations=    20 aa     0.570206        -2.33494       -0.618356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82331298     iterations=    12 aa     -1.04775       -0.421738       -0.653756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34182893     iterations=     8 aa    -0.138005        -2.33716        -1.55372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76178765     iterations=     8 aa     0.626671E-01    -1.03748        -1.62742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82331298     iterations=    10 aa      1.74222         1.06895       -0.248280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45095913     iterations=    10 aa     0.201149E-01   -0.448906E-01    0.920953    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00277068     iterations=    12 aa     0.592767        0.988289        -2.60117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82331298     iterations=     9 aa      1.12704         1.71029        0.300545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82331298     iterations=    13 aa      2.07470        0.382824       -0.698576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82331298     iterations=    19 aa     0.141823         2.16594        0.920817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82331298     iterations=    10 aa    -0.305624         2.23530         1.14025    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29804230     iterations=    10 aa    -0.995937       -0.265780        -2.55434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76178765     iterations=    22 aa    -0.469254        -1.13797        -2.42461    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85823701     iterations=    10 aa      1.47645        -2.24725         1.33187    
guidesymopt> BEST orientation guidesym value     -21.00277068     for aa     0.5702064003        -2.334935570       -0.6183556943     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9474515     RMS=    0.7180206058E-02
guidesymcheck> mean and sd:         0.4474365826        0.3314279295 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648348155        0.3842049124 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9832781709        3.0900348562       -3.1990482590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32758 E=    -120.439622434137     steps=   62 RMS= 0.76566E-02 Markov E=    -120.947451482559     t=     1991.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32759 E=    -119.340313350041     steps=   80 RMS= 0.69146E-02 Markov E=    -120.947451482559     t=     1991.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32760 E=    -120.454052146519     steps=   65 RMS= 0.75975E-02 Markov E=    -120.947451482559     t=     1992.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32761 E=    -120.947300572597     steps=   59 RMS= 0.62972E-02 Markov E=    -120.947451482559     t=     1992.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32762 E=    -120.045141696120     steps=   78 RMS= 0.54295E-02 Markov E=    -120.947300572597     t=     1992.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32763 E=    -120.547899089059     steps=   97 RMS= 0.72283E-02 Markov E=    -120.947300572597     t=     1992.1
guidesymopt> initial guidesym value for identity orientation=    -20.60730861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70725904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68966567     iterations=    14 aa     0.316024E-01    -1.12440        -1.08222    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88274124     iterations=    16 aa    -0.930599       -0.380371         2.05404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41457036     iterations=     7 aa      1.67975        0.112546        0.921344E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24804620     iterations=     9 aa     0.776837       -0.468205         1.79673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24804620     iterations=    12 aa      1.05941         2.17549       -0.501699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68988777     iterations=     6 aa     0.728777E-01   -0.237728E-01     1.73064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49818251     iterations=    18 aa      2.57693        0.588211E-01     1.85522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31259634     iterations=    11 aa    -0.553999       -0.374448       -0.775559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15584937     iterations=     9 aa     -2.48308       -0.479045        0.263647    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88274124     iterations=    13 aa    -0.898403       -0.667637         2.50332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41469826     iterations=    15 aa     -1.50023        0.591420       -0.948559E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70725904     iterations=    13 aa     -1.84400        0.954095        0.297635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15584937     iterations=     9 aa     -2.41732        0.685076       -0.117094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87504686     iterations=    12 aa     -1.13616       -0.196673       -0.960981    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34307510     iterations=    13 aa      1.26067       -0.830070       -0.769932E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49818251     iterations=     8 aa      1.67938        0.258398        -2.32992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87504686     iterations=     9 aa    -0.547919         2.26778         1.27773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62986255     iterations=     9 aa     -1.55571         1.21796        0.532864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68988777     iterations=    13 aa     0.637084E-02   -0.681390E-01   -0.592903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35938031     iterations=     9 aa    -0.895741E-01    0.480617         1.36207    
guidesymopt> BEST orientation guidesym value     -20.88274124     for aa    -0.9305991926       -0.3803713496         2.054043910     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5478991     RMS=    0.7228253897E-02
guidesymcheck> mean and sd:         0.5079771496        0.4521454628 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.8795019374        1.8795019374       -3.6390445259
      53        1.9731353815        1.9731353815       -3.4982798977
      58        2.3299345955        2.3299345955       -3.0619565992
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32764 E=     -120.3004070018 steps=   63 RMS= 0.70081E-02                               t=     1992.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32765 E=     -120.5483716540 steps=   42 RMS= 0.64755E-02                               t=     1992.2
guidesymcheck> mean and sd:         0.4569588956        0.3125413957 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32766 E=    -120.547580735334     steps=   65 RMS= 0.63212E-02 Markov E=    -120.547899089059     t=     1992.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32767 E=    -120.339027436786     steps=   80 RMS= 0.74725E-02 Markov E=    -120.547580735334     t=     1992.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32768 E=    -120.402929972694     steps=   52 RMS= 0.79495E-02 Markov E=    -120.547580735334     t=     1992.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32769 E=    -120.304583613783     steps=   72 RMS= 0.77555E-02 Markov E=    -120.547580735334     t=     1992.4
guidesymopt> initial guidesym value for identity orientation=    -20.66055543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14470294    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95106448     iterations=     9 aa    -0.948104         2.92590        0.167580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53347537     iterations=     8 aa     -1.58766        0.305076       -0.570273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67889707     iterations=    10 aa     -2.17998        0.306634       -0.301581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99293358     iterations=    12 aa     0.760987        0.919550        -2.88581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52499711     iterations=    13 aa      2.16629       -0.331366        -2.14043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67889707     iterations=    11 aa     -2.15573       -0.360298        0.428427E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16916235     iterations=    26 aa     -1.59517        -1.64746        0.351999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53347537     iterations=     7 aa    -0.468015         2.15317        -2.16576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36925946     iterations=    10 aa    -0.710026         1.08781        -1.11037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42595750     iterations=    14 aa      1.50792        0.508182       -0.195162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14470294     iterations=    16 aa      1.30230        -2.56792        -1.75916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14470294     iterations=    10 aa     0.504990E-01     2.19804         1.04153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52499711     iterations=     7 aa    -0.667268        -1.41066       -0.370004    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99293358     iterations=     9 aa      2.22830         1.59784         1.09955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52499711     iterations=    10 aa     -1.85213       -0.340312        -1.78087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99293358     iterations=    13 aa    -0.250258        0.786303        -1.06187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52499711     iterations=     9 aa     -1.32060        -1.00773        -1.10847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14470294     iterations=    17 aa      1.64073         1.18470       -0.814986E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99293358     iterations=    15 aa    -0.852502       -0.633582         2.50040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99293358     iterations=    12 aa    -0.553814        0.556721       -0.164190    
guidesymopt> BEST orientation guidesym value     -21.16916235     for aa     -1.595171264        -1.647460465        0.3519987252     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3045836     RMS=    0.7755506531E-02
guidesymcheck> mean and sd:         0.4805300802        0.4435361526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8286846828        1.8286846828       -3.4308345987
guidesymcheck> mean and sd:         0.4414208465        0.3695397526 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32770 E=    -119.526087014863     steps=  112 RMS= 0.59376E-02 Markov E=    -120.304583613783     t=     1992.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32771 E=    -119.076918127864     steps=   97 RMS= 0.74841E-02 Markov E=    -120.304583613783     t=     1992.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32772 E=    -119.693048479048     steps=  105 RMS= 0.63008E-02 Markov E=    -120.304583613783     t=     1992.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32773 E=    -120.280992335911     steps=  105 RMS= 0.59880E-02 Markov E=    -120.304583613783     t=     1992.7
guidesymopt> initial guidesym value for identity orientation=    -20.67564268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13613898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76737709     iterations=    14 aa    -0.350045        -3.08664       -0.353767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98484201     iterations=     8 aa      2.33848         1.17193         1.05985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88033589     iterations=     7 aa     0.199983E-01     3.04423        0.113348    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13613898     iterations=     5 aa      1.71167         1.84735        -1.47074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56855172     iterations=     8 aa     -1.88637        0.921834         1.11272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73891995     iterations=    10 aa     0.607729E-01     1.22708       -0.121822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49561426     iterations=     7 aa    -0.672140         1.13925        -1.17734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04083481     iterations=    17 aa     -1.38095         1.57344       -0.100493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36911253     iterations=    10 aa      2.29450        0.148194        -1.61402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22968520     iterations=     8 aa      2.25216         1.33071        0.374069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88033589     iterations=    14 aa    -0.109918       -0.581396E-01   -0.828091    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13613898     iterations=    21 aa      1.29256         1.16095         2.87892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88033589     iterations=     8 aa    -0.348824E-01   -0.118826        0.767389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49561426     iterations=    12 aa    -0.402915         1.34484        -1.58133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73891995     iterations=     8 aa     -1.22156        -1.60853       -0.883769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87714964     iterations=    10 aa     -1.48730       -0.552095        0.287978    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13613898     iterations=    12 aa     0.163071        -1.10170       -0.819477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73891995     iterations=    13 aa      1.82000        0.170842E-01    -2.58279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90622528     iterations=    11 aa     -1.11326       -0.583446         2.29876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92995108     iterations=     8 aa     -2.23936         1.51141        -1.22685    
guidesymopt> BEST orientation guidesym value     -21.13613898     for aa     0.1630709662        -1.101699174       -0.8194771849     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2809923     RMS=    0.5988004984E-02
guidesymcheck> mean and sd:         0.4472996400        0.3193017643 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4718107803        0.3826796194 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.8882948707        2.6129619449       -3.3434537114
      51        1.9021516861        2.2004790254       -3.6664242302
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32774 E=     -119.0727316142 steps=   86 RMS= 0.76527E-02                               t=     1992.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32775 E=     -119.9609208855 steps=  112 RMS= 0.78203E-02                               t=     1992.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32776 E=    -119.327144445348     steps=  111 RMS= 0.69871E-02 Markov E=    -120.280992335911     t=     1992.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32777 E=    -120.507022181657     steps=  100 RMS= 0.68157E-02 Markov E=    -120.280992335911     t=     1992.9
guidesymopt> initial guidesym value for identity orientation=    -20.53123107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62752238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23298390     iterations=     8 aa    -0.343429E-01    -1.83274        -2.37565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34920659     iterations=    10 aa     0.282704E-01    0.504931         3.02927    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88259011     iterations=    12 aa     -2.34919       -0.381767         1.29658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19232154     iterations=    11 aa     -1.91442        0.561015        -1.88839    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92378333     iterations=    12 aa      2.35591        0.114214        0.965839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34386003     iterations=    15 aa     -1.10281        -1.60106        -1.19859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88259011     iterations=    13 aa      1.88703         1.74042        -1.51984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86038217     iterations=    11 aa     0.555993        0.550577       -0.536346E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53585020     iterations=    16 aa     0.428203        0.149742       -0.203335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34703224     iterations=     9 aa     -1.58853        0.897145         1.64893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88259011     iterations=     6 aa     0.394638        -1.01350       -0.394721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62752238     iterations=     8 aa     -3.08919        0.898481        0.354230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34386003     iterations=     8 aa    -0.423187        -1.77496       -0.695587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32820213     iterations=    11 aa     -2.21971        0.291000        -1.99570    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02929421     iterations=    11 aa     -1.13717        -2.10101        0.681377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50077834     iterations=    18 aa      2.68043        -1.02322       -0.943221E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50281210     iterations=     7 aa      2.39609         1.32428        -1.04874    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02929421     iterations=    19 aa     0.856411       -0.455358        -1.65089    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02929421     iterations=    15 aa     -2.21161       -0.599007       -0.138124    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02929421     iterations=    29 aa     -1.38890         2.39270        -1.24864    
guidesymopt> BEST orientation guidesym value     -21.02929421     for aa     0.8564109655       -0.4553579296        -1.650887727     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5070222     RMS=    0.6815738081E-02
guidesymcheck> mean and sd:         0.4692594917        0.4330335468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0121822727        2.0121822727       -3.5870242514
guidesymcheck> mean and sd:         0.4951735146        0.4706452125 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.1630894850        4.1752717577       -3.5870242514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32778 E=    -120.105448056597     steps=   68 RMS= 0.68559E-02 Markov E=    -120.507022181657     t=     1993.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32779 E=    -120.157488678959     steps=   60 RMS= 0.76407E-02 Markov E=    -120.507022181657     t=     1993.0
guidesymopt> initial guidesym value for identity orientation=    -20.64581070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79809110    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24395983     iterations=    12 aa     0.575695         1.10580        -2.11600    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81565732     iterations=     8 aa    -0.950176         2.12311       -0.547146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54351712     iterations=    12 aa     -1.77814       -0.426803        0.666536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11769089     iterations=    14 aa    -0.246298         1.06798         1.92623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70515647     iterations=    10 aa      1.21261        -2.80322       -0.704434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06414089     iterations=    12 aa     0.336189         2.12609         1.11674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11769089     iterations=    12 aa      2.13037        -1.94548         1.41885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65629408     iterations=    10 aa      2.38127        -1.75515        0.219168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79182241     iterations=    15 aa     0.991982         1.67714         1.51749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56157542     iterations=    12 aa    -0.684449       -0.535135         1.83789    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24395983     iterations=     9 aa     0.576676E-01    -2.24844       -0.762563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06414089     iterations=    16 aa     0.526888        -1.50210         2.33832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11345449     iterations=     7 aa      2.64273        -1.56005         1.24565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96903689     iterations=     9 aa    -0.826895       -0.505649        0.773024E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62687355     iterations=    13 aa     -2.68685        -1.09005       -0.106678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70515647     iterations=    19 aa      1.23295         2.47989        0.419822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04029806     iterations=    10 aa     0.577591        -1.08576        -2.71452    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24395983     iterations=     6 aa      2.03098       -0.839363        0.553261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04029806     iterations=    17 aa     -2.16352         1.20928       -0.883058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11769089     iterations=     8 aa     -1.03365        -2.00023        0.376996    
guidesymopt> BEST orientation guidesym value     -21.24395983     for aa      2.030978629       -0.8393632711        0.5532605625     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1574887     RMS=    0.7640653313E-02
guidesymcheck> mean and sd:         0.4808166327        0.3620182989 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5864994886        1.5864994886       -3.5256667602
       6        1.8640331105        1.8640331105       -3.6011093380
guidesymcheck> suggest replacing atom        6 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32780 E=     -120.1201507908 steps=   95 RMS= 0.55645E-02                               t=     1993.1
guidesymcheck> suggest replacing atom       23 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32781 E=     -119.3704528528 steps=   78 RMS= 0.63259E-02                               t=     1993.2
guidesymcheck> mean and sd:         0.4627764875        0.3144694405 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32782 E=    -119.143493434268     steps=   64 RMS= 0.75455E-02 Markov E=    -120.157488678959     t=     1993.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32783 E=    -119.170238292702     steps=   99 RMS= 0.76035E-02 Markov E=    -120.157488678959     t=     1993.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32784 E=    -119.937779855798     steps=   75 RMS= 0.65024E-02 Markov E=    -120.157488678959     t=     1993.3
guidesymopt> initial guidesym value for identity orientation=    -20.60532761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23875178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05783194     iterations=    10 aa    -0.223712        -1.28875         1.48379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90022854     iterations=    17 aa    -0.370138        -3.15340       -0.226095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90022854     iterations=    11 aa    -0.193189E-01   -0.199446         2.60746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05783194     iterations=    14 aa     -1.06427         1.16767        -2.34018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73371768     iterations=    20 aa     -2.78192         1.53013        0.815589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90022854     iterations=    20 aa    -0.130113       -0.777026E-01    0.740527    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84784491     iterations=    10 aa     -2.12883        0.356422        0.747899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84784491     iterations=    14 aa      1.00748         2.20964        -1.35223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90022854     iterations=    13 aa    -0.127803        0.110805        -1.75976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96666495     iterations=     9 aa    -0.890861E-02    -1.14217        -1.02508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90022854     iterations=     9 aa    -0.146758        0.454506E-01   -0.933697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67148093     iterations=     7 aa     0.272733        0.173654        -2.41560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58324545     iterations=     6 aa     -1.93486         1.04287         1.68195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09475003     iterations=    12 aa      1.07100       -0.259459        -1.82200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73371768     iterations=    10 aa    -0.962411         2.66703        0.678947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05783194     iterations=    16 aa      2.05088       -0.598520        -1.04682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94963949     iterations=     7 aa    -0.180767E-01    -1.18907         1.86811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96666495     iterations=     8 aa     -2.29521        -1.34247         1.60363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09475003     iterations=    11 aa     -1.16308        -1.88784        0.289727    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23875178     iterations=     9 aa      1.54696        -1.50163        0.140798    
guidesymopt> BEST orientation guidesym value     -21.23875178     for aa      1.546964072        -1.501626085        0.1407981798     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9377799     RMS=    0.6502381954E-02
guidesymcheck> mean and sd:         0.4767406946        0.3372568659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5689664519        1.5689664519       -3.6323106564
guidesymcheck> mean and sd:         0.4498453388        0.2930290475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32785 E=    -119.008231030017     steps=  124 RMS= 0.77662E-02 Markov E=    -119.937779855798     t=     1993.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32786 E=    -119.977510929564     steps=  122 RMS= 0.76746E-02 Markov E=    -119.937779855798     t=     1993.5
guidesymopt> initial guidesym value for identity orientation=    -20.22671761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05564687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28802847     iterations=     7 aa      1.43157         1.19353         2.07917    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34484389     iterations=    13 aa     0.187450         2.03840         2.29169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18456953     iterations=     7 aa      1.35912        0.237670       -0.343073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31135999     iterations=    16 aa    -0.177307        -2.10393        -1.70459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78624599     iterations=    11 aa      1.89984        0.621975       -0.265589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50769189     iterations=    10 aa      1.67554        0.203494        0.248863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36680686     iterations=    23 aa      2.78617       -0.499246         1.76684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54425959     iterations=    11 aa    -0.687534        -1.09165        -1.51445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36680686     iterations=    11 aa     0.466563        -2.03782        0.732957    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05564687     iterations=     9 aa      2.40789        0.460839         1.22418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36680686     iterations=     7 aa     0.754732        0.871570       -0.628931    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05564687     iterations=    13 aa    -0.727085        0.699830        0.343966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73528822     iterations=    12 aa    -0.338985        0.913003         2.03745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43038264     iterations=     8 aa      1.30939       -0.153508        0.250576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31135999     iterations=    15 aa    -0.319879        -2.13384        -1.77730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25524963     iterations=    10 aa      2.06209        -2.07263        0.217986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88406243     iterations=    11 aa    -0.383909        -2.24976        0.701997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61827891     iterations=    16 aa      1.20218       -0.162769         1.53261    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05564687     iterations=    22 aa     0.205384E-01    -2.22288       -0.695850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68792700     iterations=    11 aa    -0.992698       -0.521550E-01   -0.778816    
guidesymopt> BEST orientation guidesym value     -21.05564687     for aa      2.319514173         1.340838753         1.463726706     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9775109     RMS=    0.7674567736E-02
guidesymcheck> mean and sd:         0.4557517994        0.3341498180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5229805849        1.5229805849       -3.7394368889
guidesymcheck> mean and sd:         0.4285637144        0.2913009919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32787 E=    -119.535784149610     steps=   76 RMS= 0.56688E-02 Markov E=    -119.977510929564     t=     1993.6
guidesymopt> initial guidesym value for identity orientation=    -20.25122735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95364673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77057467     iterations=    14 aa     0.338952         2.12754         1.09357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46042767     iterations=    10 aa     0.928944        -2.99722       -0.278500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63796110     iterations=     6 aa    -0.616229E-01    0.999137         2.37352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77057467     iterations=    15 aa      1.59054         1.16815        0.122198    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21679208     iterations=    14 aa      1.09957       -0.646550        -2.34334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27619014     iterations=     8 aa      1.45354         1.67437         1.72415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46042767     iterations=    11 aa    -0.126974        0.215141        -2.76394    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21679208     iterations=     7 aa     -2.34145        0.654147        -1.10276    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21679208     iterations=     6 aa      1.11159       -0.368814        -1.97984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77057467     iterations=    18 aa    -0.856380       -0.809716        0.383968    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21679208     iterations=    17 aa    -0.641014        -2.13984        0.570980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45881647     iterations=    15 aa     -1.45871       -0.661367        -2.45357    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21679208     iterations=    13 aa     0.877544        -2.33452         1.19977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46042767     iterations=    13 aa    -0.998106E-01   -0.163237         1.34175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66698247     iterations=     7 aa     0.708272         2.25493        0.887178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72501889     iterations=    17 aa      1.40321         2.21444        -1.33049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20668767     iterations=    10 aa    -0.212214         1.92049        0.443976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46042767     iterations=    10 aa     -2.99068         1.30678        0.200049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72501889     iterations=    23 aa      1.02033       -0.125242         1.21611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95364673     iterations=    18 aa    -0.696125        0.730260        0.229309    
guidesymopt> BEST orientation guidesym value     -21.21679208     for aa      1.111593079       -0.3688142741        -1.979842217     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5357841     RMS=    0.5668829380E-02
guidesymcheck> mean and sd:         0.3876845022        0.3057092170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.3611371471        1.3611371471       -3.2721960348
guidesymcheck> mean and sd:         0.3874901785        0.2964354433 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32788 E=    -119.494787207412     steps=   83 RMS= 0.77845E-02 Markov E=    -119.535784149610     t=     1993.7
guidesymopt> initial guidesym value for identity orientation=    -20.33061514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90039265    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79827345     iterations=    12 aa     -2.11342        0.690038        0.510501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32228965     iterations=    11 aa     0.112261         1.25569       -0.106931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47274944     iterations=    12 aa    -0.118359        0.190553        -2.73897    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.46538189     iterations=    11 aa    -0.737435         1.08717         2.49446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36370268     iterations=    19 aa     -2.23580       -0.879243        0.767663    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46538189     iterations=    15 aa     0.756080        0.588090       -0.215293    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38368844     iterations=     9 aa    -0.357029        -1.70946        -1.71528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79827345     iterations=    14 aa     -1.85097         1.16340        0.236705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55145463     iterations=     8 aa      1.24962         1.41985         1.29369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32228965     iterations=     9 aa     0.266771E-01     1.25971        0.105589E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79827345     iterations=     7 aa     0.889871E-01     2.33812       -0.912389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38368844     iterations=    12 aa     -1.55144        0.664542        0.418315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68241421     iterations=    11 aa     0.116162         1.29168        -1.49755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68241421     iterations=    10 aa    -0.428004         1.10699       -0.702701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17253695     iterations=    11 aa     0.480477         1.46513       -0.646771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60007644     iterations=     6 aa     0.809221        0.740418E-01   -0.538516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90039265     iterations=    14 aa     0.449146         1.09470        -1.86382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55145463     iterations=    11 aa    -0.755712         1.51678        -1.68880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47274944     iterations=     9 aa    -0.139993       -0.793908E-01    0.314196    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46538189     iterations=     8 aa     -2.33900        0.822305        -1.15356    
guidesymopt> BEST orientation guidesym value     -21.46538189     for aa     -2.339002849        0.8223047114        -1.153564907     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4947872     RMS=    0.7784464979E-02
guidesymcheck> mean and sd:         0.3477754553        0.2738399198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.2987602672        1.2987602672       -3.0492501277
guidesymcheck> mean and sd:         0.3690000870        0.3070897545 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.2904385658        2.1828039226       -3.3633741469
      21        1.3327351304        1.8692366213       -3.3289950226
guidesymcheck> suggest replacing atom       21 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32789 E=     -119.1460242538 steps=  100 RMS= 0.52226E-02                               t=     1993.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32790 E=     -118.6064182235 steps=   82 RMS= 0.67469E-02                               t=     1993.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32791 E=    -119.810432521938     steps=  182 RMS= 0.77424E-02 Markov E=    -119.494787207412     t=     1993.9
guidesymopt> initial guidesym value for identity orientation=    -20.87910841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.93158373    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.93158373     iterations=    17 aa     -1.28163        -1.77702        0.213546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89686987     iterations=    12 aa     0.265746E-01    -1.82648       -0.148340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07580735     iterations=     9 aa     -1.42167        0.555270       -0.421138    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.93158373     iterations=    22 aa     -1.58153         2.49754        -1.50796    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.93158373     iterations=     5 aa      1.07267       -0.721478        -2.42657    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.93158373     iterations=    12 aa    -0.370856         1.12005         2.05620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84694569     iterations=    10 aa     0.494849        -1.38913        -2.13125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01512937     iterations=     9 aa    -0.992962        -1.60345        0.669888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23691113     iterations=     8 aa     -1.13718        0.113405         1.58271    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07853099     iterations=     8 aa    -0.254413        -1.19439         1.38939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15189520     iterations=    20 aa      2.23950        0.199001       -0.532803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07580735     iterations=    16 aa     0.699878        -1.78107        -1.59675    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.93158373     iterations=    10 aa      1.09719       -0.368181        -1.96502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92159559     iterations=    10 aa    -0.930608         2.70364        0.707978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06329830     iterations=    10 aa      1.13487        -1.96573       -0.482567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92159559     iterations=     9 aa    -0.337241       -0.402076        0.299370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23691113     iterations=    11 aa    -0.580989        0.829260        0.278065E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02265578     iterations=    18 aa     -1.96707        -2.35278         1.22261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70139628     iterations=     8 aa     0.110412         1.67673       -0.869463    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.93158373     iterations=    12 aa      1.08083       -0.162412        -1.65570    
guidesymopt> BEST orientation guidesym value     -21.93158373     for aa      1.072666665       -0.7214782441        -2.426567625     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8104325     RMS=    0.7742391752E-02
guidesymcheck> mean and sd:         0.3873732308        0.3137605523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3996754311        1.3996754311       -3.4139792147
guidesymcheck> mean and sd:         0.3692358013        0.2846494537 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3089179248        2.5003316177       -3.0214926206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32792 E=    -119.253986061974     steps=  101 RMS= 0.67748E-02 Markov E=    -119.810432521938     t=     1994.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32793 E=    -118.907233562689     steps=   94 RMS= 0.64063E-02 Markov E=    -119.810432521938     t=     1994.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32794 E=    -118.856179769293     steps=   95 RMS= 0.72424E-02 Markov E=    -119.810432521938     t=     1994.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32795 E=    -119.809869592561     steps=   63 RMS= 0.71265E-02 Markov E=    -119.810432521938     t=     1994.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32796 E=    -119.806364472345     steps=   54 RMS= 0.77871E-02 Markov E=    -119.809869592561     t=     1994.2
guidesymopt> initial guidesym value for identity orientation=    -20.93899109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.98584320    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.98584320     iterations=    19 aa      3.29972       -0.713656         1.47479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.53392761     iterations=    12 aa    -0.805718        -1.08744        -2.76027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.53392761     iterations=    11 aa     -1.34218         1.79944       -0.277178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02372409     iterations=    11 aa      1.96247       -0.669557         1.55200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07833108     iterations=    14 aa      1.62210        -2.05081         2.01477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.53392761     iterations=    13 aa     -2.19911        -1.35367         1.19122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91426771     iterations=    10 aa      1.16195        -1.10785        -1.61792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79346460     iterations=     5 aa     -1.62308        0.599543         1.14732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03072092     iterations=     7 aa    -0.980491E-01    0.249365         2.91567    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.98584320     iterations=    12 aa     -2.00579       -0.878610       -0.385992    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.98584320     iterations=     8 aa     0.731948        -2.35165         1.18027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.38014593     iterations=    19 aa      1.44735         1.70259        0.336466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72796698     iterations=     8 aa      2.76769        0.154839        -1.14933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94531017     iterations=    14 aa    -0.919438        -3.06549       -0.138004E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.38014593     iterations=    20 aa      2.24530        0.250214       -0.491305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94531017     iterations=    10 aa     0.138660E-01   -0.624343E-01     1.31041    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.98584320     iterations=    14 aa     -2.07875       -0.728718       -0.470766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.40243422     iterations=    13 aa     -1.31855       -0.653705         2.45804    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.98584320     iterations=     5 aa     0.825208E-01     1.06352         1.35627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.40243422     iterations=    17 aa      1.25648        -1.65038        0.362716E-01
guidesymopt> BEST orientation guidesym value     -21.98584320     for aa     0.8252075204E-01     1.063517420         1.356269153     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8063645     RMS=    0.7787133653E-02
guidesymcheck> mean and sd:         0.3969315602        0.3217124030 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4888608614        1.4888608614       -3.5359483997
guidesymcheck> mean and sd:         0.3672344834        0.2715114466 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32797 E=    -119.116811872832     steps=  115 RMS= 0.73813E-02 Markov E=    -119.806364472345     t=     1994.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32798 E=    -119.104563867704     steps=   81 RMS= 0.70103E-02 Markov E=    -119.806364472345     t=     1994.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32799 E=    -119.810032920263     steps=   53 RMS= 0.75515E-02 Markov E=    -119.806364472345     t=     1994.4
guidesymopt> initial guidesym value for identity orientation=    -20.86501707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.98965699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.33654882     iterations=    11 aa     -1.52691        -1.98336        -1.37451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97163072     iterations=    18 aa     0.174365        0.116927        0.684977E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.32327973     iterations=    15 aa     -1.00836        0.186801        -1.39225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89222952     iterations=     9 aa      1.09178       -0.351048        -1.01607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97319871     iterations=    10 aa     -1.35677        0.761962         1.55012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.33654882     iterations=    15 aa     0.884339E-01    -2.17780       -0.688268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87958218     iterations=    10 aa    -0.936831         2.04417        -1.83156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86988644     iterations=     8 aa      1.72591        0.924868        -1.16479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.32327973     iterations=    12 aa      1.66632         1.45159        0.159507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.33654882     iterations=    17 aa     -2.59793        -1.25601        -1.62908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90847229     iterations=     9 aa      1.47724         2.67644       -0.921925E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.33654882     iterations=    13 aa     -1.04364        0.359918         1.11068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19721102     iterations=    17 aa     0.502077         2.09463         2.06256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.47142829     iterations=    17 aa    -0.395116        -1.10795        -2.26939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17127163     iterations=    13 aa     -1.07449       -0.326455       -0.512790    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.98965699     iterations=    13 aa     0.664516        0.723918        0.143610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.32327973     iterations=    16 aa    -0.657392         2.49301         1.23923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06261601     iterations=     9 aa      1.03073       -0.274531         1.46919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32327973     iterations=    15 aa      2.09396        0.731225       -0.263773    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.98965699     iterations=    16 aa     0.372474        0.941484        0.813870    
guidesymopt> BEST orientation guidesym value     -21.98965699     for aa     0.6645158065        0.7239177954        0.1436103852     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8100329     RMS=    0.7551545065E-02
guidesymcheck> mean and sd:         0.3972677364        0.3161640562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3862971158        1.3862971158       -3.4751028076
guidesymcheck> mean and sd:         0.3659405310        0.2662144932 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32800 E=    -119.504585573294     steps=   81 RMS= 0.59995E-02 Markov E=    -119.810032920263     t=     1994.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32801 E=    -119.577163763576     steps=  116 RMS= 0.61142E-02 Markov E=    -119.810032920263     t=     1994.5
guidesymopt> initial guidesym value for identity orientation=    -20.65605229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54600673    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.54600673     iterations=    14 aa     0.212831         1.03092         1.12530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05495338     iterations=    23 aa    -0.857505       -0.170888         1.57469    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54600673     iterations=     8 aa     -1.40092        -1.63449        0.129663    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.54600673     iterations=    15 aa     0.526848        0.853223        0.489113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93993912     iterations=    13 aa    -0.206777        -1.56511       -0.373296    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.54600673     iterations=     8 aa      1.10805       -0.120125        -1.55959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79139909     iterations=    11 aa    -0.813831E-01    -1.36408        0.785849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11590229     iterations=    12 aa     -2.21089        0.325125        0.821311    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.39005921     iterations=    14 aa      2.02713         1.02582       -0.199150    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.54600673     iterations=    11 aa     -2.22568         1.18098        -1.28835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05495338     iterations=     7 aa    -0.139089        0.848328        -1.45570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93993912     iterations=    11 aa      1.43611       -0.978380         1.32981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.41957792     iterations=    14 aa    -0.310966        -2.21441       -0.884699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83010043     iterations=    13 aa      1.47217        0.584204       -0.823031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11590229     iterations=    15 aa    -0.779671        -1.11522        -2.34466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93993912     iterations=     9 aa     0.968232         1.38523        -1.10507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11590229     iterations=    13 aa     0.817438         2.24257        -1.17318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11590229     iterations=     9 aa     -1.34471         1.63473       -0.292797E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58536224     iterations=    10 aa    -0.443305        0.400350        -1.20446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.41957792     iterations=     8 aa     0.746268        -1.97988       -0.313546    
guidesymopt> BEST orientation guidesym value     -21.54600673     for aa     0.2128312636         1.030924604         1.125301395     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5771638     RMS=    0.6114215001E-02
guidesymcheck> mean and sd:         0.4258656845        0.2868532480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4115137991        0.2565325349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32802 E=    -118.160622676073     steps=   81 RMS= 0.66087E-02 Markov E=    -119.577163763576     t=     1994.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32803 E=    -120.018520092060     steps=  242 RMS= 0.65985E-02 Markov E=    -119.577163763576     t=     1994.7
guidesymopt> initial guidesym value for identity orientation=    -20.23150935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46840943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16155286     iterations=    10 aa      2.35117        0.508095        0.237997    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73667096     iterations=    11 aa      2.02927        -1.95980         1.43415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87279148     iterations=     7 aa     -1.11961        -1.22104       -0.164158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64389594     iterations=    10 aa    -0.684225        -1.92453        0.770407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48433180     iterations=    10 aa    -0.651939         2.47381        0.805006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23217950     iterations=    11 aa     -1.69968        -1.05121        -1.26768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64389594     iterations=    20 aa     -2.03647       -0.998525E-01   -0.754435    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95418685     iterations=    11 aa     0.984478        0.137124         1.55794    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95418685     iterations=     9 aa     0.961494        0.672199E-02     1.31719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28380423     iterations=    13 aa     -1.02222        -1.27772        -1.53595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87279148     iterations=     9 aa     -1.04514         1.52677         1.89843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13429881     iterations=    12 aa    -0.701255         1.67718        0.711990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45873144     iterations=    22 aa    -0.620436       -0.184754       -0.822252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55740525     iterations=    13 aa     -1.21207        0.137852        -1.77028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25770696     iterations=     9 aa    -0.270545         2.36832        0.310072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22292715     iterations=    11 aa     0.949009         1.30767        -2.31652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32098208     iterations=    12 aa      3.07409       -0.524927       -0.152928    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95418685     iterations=    10 aa     -2.18778        -1.49009         1.21207    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95418685     iterations=    11 aa     0.763968       -0.458387        0.301483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66581583     iterations=    10 aa      2.30471         1.06485         1.12028    
guidesymopt> BEST orientation guidesym value     -20.95418685     for aa     0.9614937914        0.6721994568E-02     1.317186680     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0185201     RMS=    0.6598461330E-02
guidesymcheck> mean and sd:         0.4993497234        0.4311905941 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.8956919608        1.8956919608       -3.5249649299
       8        2.0590973459        2.0590973459       -2.7057336107
guidesymcheck> suggest replacing atom        8 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32804 E=     -119.4716874091 steps=  107 RMS= 0.78607E-02                               t=     1994.8
guidesymcheck> suggest replacing atom       40 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32805 E=     -119.5996074884 steps=   92 RMS= 0.75600E-02                               t=     1994.9
guidesymcheck> mean and sd:         0.4664109962        0.3718808767 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.8391996258        3.8982969718       -2.9174147770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32806 E=    -118.214386381001     steps=   97 RMS= 0.64255E-02 Markov E=    -120.018520092060     t=     1994.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32807 E=    -120.172162072449     steps=   88 RMS= 0.73268E-02 Markov E=    -120.018520092060     t=     1995.0
guidesymopt> initial guidesym value for identity orientation=    -20.33264197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75237193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75237193     iterations=    22 aa     0.337344         2.19256        0.627886    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75237193     iterations=    17 aa     -1.33321         2.15123         1.30381    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19474848     iterations=    14 aa     -2.27891        0.358076        0.579916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27244565     iterations=    11 aa      1.35510         1.36578       -0.979335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21221949     iterations=     7 aa     -2.40912        -1.34702       -0.709987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75320267     iterations=    12 aa     0.452040        -2.20563         1.38486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75237193     iterations=    18 aa     0.437232        -1.11255         1.94380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78836664     iterations=    18 aa     0.874520        0.277087       -0.526769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89189288     iterations=    12 aa    -0.353232         1.11417         2.03734    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19474848     iterations=    23 aa     0.672221E-02    -1.01588        -1.59367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27138072     iterations=     9 aa      1.51908        0.439375        -2.35371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75237193     iterations=    22 aa      1.79941         1.20650       -0.321416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56548552     iterations=     7 aa     -1.07221         1.24294        -1.57113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57887632     iterations=    10 aa      2.30298        0.605071       -0.133305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81946354     iterations=    11 aa     -1.03144       -0.111141         1.59268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43159288     iterations=    12 aa     -3.21449        0.731924       -0.197292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46450524     iterations=     7 aa     0.915184E-01     1.72773       -0.493965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81946354     iterations=    13 aa     -1.44472        -2.25231        -1.30307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89189288     iterations=    18 aa     -1.99215       -0.955312       -0.347642    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19474848     iterations=    22 aa     -2.05858        -1.75972         1.29372    
guidesymopt> BEST orientation guidesym value     -21.19474848     for aa     -2.058582862        -1.759723133         1.293722759     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1721621     RMS=    0.7326752434E-02
guidesymcheck> mean and sd:         0.4152835870        0.2775049392 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4406056666        0.3245156816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5488688690        1.7387683229       -3.6168202632
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32808 E=    -120.161344903303     steps=   83 RMS= 0.50468E-02 Markov E=    -120.172162072449     t=     1995.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.41479508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53300230    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49677027     iterations=    21 aa      1.26187         1.63771        -1.18347    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24237714     iterations=     7 aa      1.01326        0.307903         1.88078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26481149     iterations=     9 aa      2.10002        0.221969        -2.05577    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24237714     iterations=    14 aa     -1.85510         1.27380        0.132557    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24237714     iterations=     9 aa      1.66304         2.21647        -1.32499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17309414     iterations=    13 aa    -0.848195       -0.706226        0.600961    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24237714     iterations=     8 aa     -1.46881         1.70577       -0.145449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62891665     iterations=    11 aa    -0.488046E-01   -0.928421         1.23779    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24237714     iterations=    13 aa     0.776308       -0.455282        0.362380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42451852     iterations=    16 aa     -1.33283       -0.252474        0.334669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70239210     iterations=    10 aa     0.530057        -2.35802         1.12353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34740588     iterations=    14 aa     -2.02425        0.425580        -1.16222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67537328     iterations=    14 aa     0.859958        0.579363       -0.755224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67537328     iterations=     9 aa     -1.33918        0.781144         2.80402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53300230     iterations=    17 aa     0.886736E-01    0.153227E-01   -0.169338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34919019     iterations=     7 aa    -0.181492         1.99458        -1.91770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62891665     iterations=    15 aa    -0.320870       -0.822505        0.643712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72543123     iterations=    16 aa     -1.04505       -0.954279         2.84227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67537328     iterations=    14 aa    -0.243227        -2.16518        0.525691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72543123     iterations=    13 aa      1.94640        -1.11304        0.361726    
guidesymopt> BEST orientation guidesym value     -21.24237714     for aa      1.013261407        0.3079028010         1.880781523     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1613449     RMS=    0.5046816480E-02
guidesymcheck> mean and sd:         0.4220047708        0.3140500266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3963818358        0.2773803503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.2511374098        1.5553472843       -3.0866945946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32809 E=    -118.780011927781     steps=  142 RMS= 0.65800E-02 Markov E=    -120.161344903303     t=     1995.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32810 E=    -119.012002308372     steps=  122 RMS= 0.67638E-02 Markov E=    -120.161344903303     t=     1995.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32811 E=    -119.556073178851     steps=   86 RMS= 0.68390E-02 Markov E=    -120.161344903303     t=     1995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32812 E=    -120.161242647171     steps=   75 RMS= 0.62143E-02 Markov E=    -120.161344903303     t=     1995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32813 E=    -119.678234291403     steps=  113 RMS= 0.71332E-02 Markov E=    -120.161242647171     t=     1995.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32814 E=    -120.102250885324     steps=   75 RMS= 0.65589E-02 Markov E=    -120.161242647171     t=     1995.4
guidesymopt> initial guidesym value for identity orientation=    -20.31434368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43518843    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59086677     iterations=    12 aa     0.431410        0.856644        0.300211    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62230509     iterations=     7 aa     -2.31680        0.562482        -1.04112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33460510     iterations=    16 aa     -1.89927         2.68719       -0.996503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25805540     iterations=    10 aa     0.416315        -1.82178        -1.80196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59086677     iterations=    13 aa     0.585876        0.754581       -0.571414E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27423515     iterations=    16 aa      1.39216         1.38122        -1.33763    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62230509     iterations=    11 aa     0.781668        0.586615       -0.153906    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69725826     iterations=    10 aa    -0.969356       -0.715872         2.15167    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62230509     iterations=    13 aa     0.517151        0.843521        0.538732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62828325     iterations=    18 aa     0.620731         1.03299        -2.25091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35200677     iterations=     8 aa     0.812806         2.01822        -1.17334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40970047     iterations=    14 aa    -0.518502       -0.567905        0.752137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59086677     iterations=    18 aa     -1.86863        -1.19454       -0.418038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67049431     iterations=    12 aa      2.49194       -0.488877       -0.968263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62828325     iterations=     9 aa    -0.512342        -2.34181       -0.961318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33460510     iterations=    10 aa    -0.271776        -2.49724        0.310416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25805540     iterations=    10 aa      1.53223        0.267300        0.525789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27423515     iterations=    14 aa     -2.02711       -0.272689        -2.43643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62828325     iterations=    17 aa    -0.771754        0.548722        0.469993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62230509     iterations=     9 aa     -1.98037       -0.922351       -0.333525    
guidesymopt> BEST orientation guidesym value     -20.69725826     for aa    -0.9693558649       -0.7158724636         2.151673922     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1022509     RMS=    0.6558883446E-02
guidesymcheck> mean and sd:         0.4630789382        0.3856002170 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5109441089        0.4939330200 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0825601303        2.3518023438       -3.4462559366
      40        2.1071469941        2.2334406804       -3.7936539968
guidesymcheck> suggest replacing atom       40 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32815 E=     -119.4463187819 steps=   72 RMS= 0.78640E-02                               t=     1995.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32816 E=     -119.9917416755 steps=   91 RMS= 0.55128E-02                               t=     1995.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32817 E=    -119.846779718344     steps=   95 RMS= 0.74906E-02 Markov E=    -120.102250885324     t=     1995.6
guidesymopt> initial guidesym value for identity orientation=    -20.21050440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12761564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25861327     iterations=    10 aa     -1.61425        0.524869        -1.25367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47652287     iterations=     8 aa     0.224317       -0.958464         2.45852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25861327     iterations=    15 aa     0.181354         1.80479         1.47187    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12761564     iterations=    15 aa    -0.652940        0.717080       -0.318290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40544714     iterations=    10 aa     -2.27989        0.402205         1.35328    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67770999     iterations=    16 aa    -0.396550         2.42779       -0.503831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25861327     iterations=     8 aa     -1.49071       -0.454969       -0.313392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60147238     iterations=    15 aa      2.06994        -1.68472         1.51281    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12761564     iterations=    14 aa      1.19383         1.09082        -3.04116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18819267     iterations=     8 aa     0.359669         2.25402         1.92224    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12761564     iterations=    11 aa    -0.791826        -1.36676         2.98739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40235953     iterations=     9 aa      1.13885       -0.356727         1.18076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04692826     iterations=    12 aa    -0.608933E-01     2.64154       -0.566289E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40544714     iterations=    10 aa     -1.44259       -0.632563        -2.41571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60147238     iterations=     7 aa     -2.35925        0.180515        -1.15901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25861327     iterations=    11 aa    -0.358427        -1.68278         1.33840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08779318     iterations=    22 aa     0.206970         2.58966         2.00198    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12761564     iterations=    13 aa      2.00012         1.70109         1.34654    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12761564     iterations=    12 aa      2.25711       -0.120222        0.674732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34171294     iterations=     9 aa      1.57300        0.921503        -1.67810    
guidesymopt> BEST orientation guidesym value     -21.12761564     for aa      1.193827309         1.090824898        -3.041159624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8467797     RMS=    0.7490561829E-02
guidesymcheck> mean and sd:         0.4200968356        0.3626167395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7752366618        1.7752366618       -3.5996156146
guidesymcheck> mean and sd:         0.3864699143        0.3153697088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6319692796        2.0267315371       -3.5928385990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32818 E=    -119.848284103447     steps=   77 RMS= 0.70396E-02 Markov E=    -119.846779718344     t=     1995.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32819 E=    -120.163603948771     steps=  109 RMS= 0.75025E-02 Markov E=    -119.848284103447     t=     1995.8
guidesymopt> initial guidesym value for identity orientation=    -20.48075016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16655533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34377520     iterations=    13 aa    -0.519637        0.289073        -1.93332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20712797     iterations=    16 aa    -0.343441        -1.54665        -2.85854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28655252     iterations=     7 aa     0.314162        0.337910        0.760006    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16655533     iterations=     7 aa      2.17108       -0.518241        0.506597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36492203     iterations=    11 aa     -1.34656         1.11623        -2.03348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99215505     iterations=    14 aa     0.512824        0.897207        0.131088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74592590     iterations=    12 aa      1.04700        0.363184         1.89165    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16655533     iterations=    10 aa      1.70336        -1.36930        0.120247E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16655533     iterations=    10 aa     -1.36365        -2.29782        -1.36849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24056070     iterations=    19 aa     0.350329        -2.37549         2.15795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90277022     iterations=    10 aa     -2.54753       -0.886139        0.982646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46170696     iterations=    14 aa     -1.19893       -0.984435        -2.48301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40804851     iterations=    15 aa      1.96155         1.41168        0.103070    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28655252     iterations=     7 aa     0.733621E-01    0.528011         1.95631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15813182     iterations=    10 aa      1.73584        0.153893        0.318008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90277022     iterations=    25 aa     -2.50397        -1.12126         1.03009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90277022     iterations=    15 aa    -0.212444         2.46775       -0.570487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33058508     iterations=    15 aa    -0.973565         1.06385        0.293341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99215505     iterations=     7 aa    -0.928220         1.01537         2.35466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99215505     iterations=    13 aa      1.80067        -1.83519         1.42935    
guidesymopt> BEST orientation guidesym value     -21.16655533     for aa      1.703361451        -1.369298835        0.1202468038E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1636039     RMS=    0.7502463065E-02
guidesymcheck> mean and sd:         0.3795572028        0.3355349912 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.3910043154        1.3910043154       -3.6114617377
      24        1.9006475752        1.9006475752       -3.8039858094
guidesymcheck> suggest replacing atom       24 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32820 E=     -119.9428825130 steps=   55 RMS= 0.71260E-02                               t=     1995.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32821 E=     -119.8744383081 steps=  121 RMS= 0.74337E-02                               t=     1995.9
guidesymcheck> mean and sd:         0.4167641321        0.3997804341 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8292971642        2.1505750318       -2.7554346794
      27        2.0441357430        2.1691217851       -3.8660889525
guidesymcheck> suggest replacing atom       27 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32822 E=     -119.4847174789 steps=  153 RMS= 0.67983E-02                               t=     1996.0
guidesymcheck> suggest replacing atom       44 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32823 E=     -119.6749567107 steps=  121 RMS= 0.74816E-02                               t=     1996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32824 E=    -118.741162814499     steps=   87 RMS= 0.79198E-02 Markov E=    -120.163603948771     t=     1996.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32825 E=    -119.605509414664     steps=   70 RMS= 0.58980E-02 Markov E=    -120.163603948771     t=     1996.1
guidesymopt> initial guidesym value for identity orientation=    -20.15592153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99289065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33217125     iterations=    10 aa     -1.93223        0.895989        0.728419    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78036505     iterations=     8 aa     0.598663        0.735141        0.211532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34663586     iterations=     6 aa     -3.07984        0.981740       -0.565930E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27437953     iterations=    11 aa      1.26653        -2.12617        -1.99604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33217125     iterations=     9 aa    -0.942509        -1.05497        -2.21704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80152687     iterations=    17 aa    -0.173063E-01    -2.18698        0.700383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48409738     iterations=    12 aa     -1.81811         1.24327        0.159101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50169589     iterations=    12 aa      1.31760       -0.866246         2.87146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17402766     iterations=     8 aa    -0.940636         2.58404        0.642412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33217125     iterations=     7 aa      1.82514         1.72034        -1.49331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50169589     iterations=    10 aa     -1.20556        0.301177        -2.07830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60005878     iterations=    24 aa    -0.258777         2.48993       -0.870141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60005878     iterations=    10 aa     -1.65009         1.64349       -0.236927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09592054     iterations=    14 aa     0.839363        0.347397        -2.14174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12630645     iterations=    12 aa     0.817827         2.67074        0.404246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60005878     iterations=    27 aa     0.704364        0.980159         2.75210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50082914     iterations=    13 aa    -0.988627        0.125365        -1.77305    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99289065     iterations=     9 aa      2.30612        0.138706        0.784964    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99289065     iterations=     9 aa      1.18974        -1.87154       -0.384281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14325021     iterations=    13 aa    -0.597909         3.00558       -0.864247    
guidesymopt> BEST orientation guidesym value     -20.99289065     for aa    -0.2287730913        0.9977418068        -1.257441938     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6055094     RMS=    0.5897955078E-02
guidesymcheck> mean and sd:         0.4423287140        0.3978898088 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        1.6778870937        1.6778870937       -3.6879686817
      44        1.7094766913        1.7094766913       -2.9457807147
      27        1.7819461545        1.7819461545       -3.8425673669
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32826 E=     -119.2595523110 steps=  116 RMS= 0.74656E-02                               t=     1996.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32827 E=     -118.5772880882 steps=   71 RMS= 0.66855E-02                               t=     1996.3
guidesymcheck> mean and sd:         0.4317541856        0.3506124296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.7094766913        1.8414214438       -3.3260939110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32828 E=    -118.637889493282     steps=  122 RMS= 0.45499E-02 Markov E=    -119.605509414664     t=     1996.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32829 E=    -118.857599062704     steps=  121 RMS= 0.68659E-02 Markov E=    -119.605509414664     t=     1996.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32830 E=    -118.680863305249     steps=  143 RMS= 0.68701E-02 Markov E=    -119.605509414664     t=     1996.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32831 E=    -120.006889645024     steps=   76 RMS= 0.66111E-02 Markov E=    -119.605509414664     t=     1996.5
guidesymopt> initial guidesym value for identity orientation=    -19.98999300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71925145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23983853     iterations=    10 aa    -0.670582E-01     1.98367        0.672282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60380403     iterations=    14 aa     -1.97203       -0.986797       -0.338599    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08712585     iterations=     9 aa     -1.97893       -0.668468        -1.17869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23983853     iterations=     8 aa    -0.765479       -0.955522       -0.351667    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71925145     iterations=    11 aa    -0.626612        0.695699       -0.350464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49511445     iterations=    18 aa     -1.00456       -0.335959        -1.08293    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71925145     iterations=     7 aa     -1.02413       -0.212824         1.56891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49511445     iterations=    20 aa    -0.185358E-01    -1.06776         1.15847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14848360     iterations=     7 aa    -0.718885E-01     1.50851       -0.485969E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97295502     iterations=    13 aa    -0.233713       -0.169731        -2.54712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60380403     iterations=     8 aa    -0.242156         1.10539         1.86150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79780446     iterations=     9 aa    -0.405517        -1.91470        -1.66336    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48380129     iterations=     8 aa     0.414310        0.852716        0.262754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49511445     iterations=    18 aa     -1.05845       -0.230162        -1.27847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96917704     iterations=    13 aa      2.31076        0.941060        -1.58040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75461377     iterations=     7 aa    -0.201977       -0.553689        -1.41139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77757533     iterations=    15 aa    -0.447825        0.983314        0.672683    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71925145     iterations=    14 aa    -0.892737        0.311370        0.579259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97295502     iterations=     9 aa     0.314172        0.882801E-01     2.99789    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71925145     iterations=     6 aa    -0.126875         1.02299        -1.47055    
guidesymopt> BEST orientation guidesym value     -20.71925145     for aa    -0.1268752218         1.022989461        -1.470547160     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0068896     RMS=    0.6611073864E-02
guidesymcheck> mean and sd:         0.4525905826        0.3606587442 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5956315796        1.5956315796       -3.7900154080
      27        1.6886046262        1.6886046262       -3.8570873643
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32832 E=     -118.3419339269 steps=   69 RMS= 0.71369E-02                               t=     1996.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32833 E=     -118.8796383093 steps=   53 RMS= 0.70059E-02                               t=     1996.6
guidesymcheck> mean and sd:         0.4506662383        0.3358719509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5274745515        1.6982509132       -3.0699633309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32834 E=    -118.705980357675     steps=  127 RMS= 0.79749E-02 Markov E=    -120.006889645024     t=     1996.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32835 E=    -120.259454911719     steps=  110 RMS= 0.71008E-02 Markov E=    -120.006889645024     t=     1996.7
guidesymopt> initial guidesym value for identity orientation=    -20.52079635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63439927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63439927     iterations=    10 aa    -0.152537E-01    0.529406E-01   -0.528230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32773156     iterations=    15 aa     0.444673        0.197694       -0.332620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42769059     iterations=     9 aa     -1.53250         2.97570       -0.855842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32625411     iterations=    10 aa     -1.73613       -0.709597        -2.01407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32625411     iterations=     8 aa    -0.262003        -1.46036       -0.491213    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90966539     iterations=    16 aa    -0.647965        -2.45509        -1.09781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27726302     iterations=     6 aa     -1.45862        -1.11916        -1.37788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25578143     iterations=     9 aa     -1.52933        -1.13361         1.03402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27011957     iterations=     8 aa    -0.798619         1.21559         1.61671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63439927     iterations=    11 aa    -0.328269E-01    0.435653E-01    0.202016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81107915     iterations=    11 aa    -0.164267         1.04942         1.70834    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90966539     iterations=    14 aa      2.30785         1.08245         1.11158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41459031     iterations=     9 aa      1.18503        -1.22129        -1.35373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42769059     iterations=    10 aa    -0.898796        -2.39496        0.130229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41459031     iterations=    17 aa     0.994577        -1.48502        -1.61375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32625411     iterations=    13 aa     0.845569         1.55009       -0.927787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77199850     iterations=    10 aa      2.08088         1.89294        -1.32091    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90966539     iterations=    13 aa    -0.172141        0.948304        -1.27524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42769059     iterations=    11 aa     -2.78547        0.392112       -0.789594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63439927     iterations=     8 aa     0.460452E-01    0.547354E-01    -2.48741    
guidesymopt> BEST orientation guidesym value     -20.90966539     for aa      2.307854659         1.082445193         1.111581710     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2594549     RMS=    0.7100764901E-02
guidesymcheck> mean and sd:         0.4437960991        0.3713235316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7212839695        1.7212839695       -3.2184622800
guidesymcheck> mean and sd:         0.4253752309        0.3322911889 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4376401334        1.8454426650       -3.3776703062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32836 E=    -120.290892736812     steps=  172 RMS= 0.62167E-02 Markov E=    -120.259454911719     t=     1996.9
guidesymopt> initial guidesym value for identity orientation=    -20.22059398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82230519    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82230519     iterations=    10 aa    -0.835560E-01    0.998657        -1.44233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95140356     iterations=     7 aa      2.04586       -0.984286         1.61535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75512263     iterations=    16 aa      2.24037       -0.875440        -1.16828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47716959     iterations=    10 aa     0.558961       -0.663448        0.335433E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35607403     iterations=    18 aa     -1.66729       -0.400360E-01   -0.410955E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83932722     iterations=    10 aa     0.424639         1.86748        -1.45926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38864386     iterations=     9 aa     -2.33896        0.395000        0.481290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75512263     iterations=    19 aa      2.26665       -0.195833       -0.889931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75512263     iterations=    13 aa      1.39184         1.62164        0.190964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27344927     iterations=    14 aa      1.57084         2.72318        0.837046E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24807161     iterations=    12 aa      2.68146        0.558295       -0.923465E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23880468     iterations=    10 aa     -1.14078        0.142898         1.76789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23880468     iterations=     8 aa    -0.907873        -2.14682       -0.959910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75512263     iterations=    11 aa      1.26912         1.72798        0.279676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27344927     iterations=    11 aa     0.414926E-01    0.698676E-01    -3.04246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97847267     iterations=     8 aa     0.233383         1.32991       -0.779184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57330862     iterations=    10 aa     -2.11431         1.57506        -1.34952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75512263     iterations=    13 aa    -0.299564        -1.02346         1.06743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57330862     iterations=     7 aa    -0.397779         1.13425         2.12361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86925579     iterations=    10 aa     -2.01575        -1.79089       -0.604945    
guidesymopt> BEST orientation guidesym value     -20.82230519     for aa    -0.8355602220E-01    0.9986565756        -1.442326453     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2908927     RMS=    0.6216673749E-02
guidesymcheck> mean and sd:         0.4315666345        0.3461949739 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.6135711135        1.6135711135       -3.8832007257
guidesymcheck> mean and sd:         0.4693566516        0.4020928517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6913112792        2.6730931997       -3.5393839263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32837 E=    -120.073031298988     steps=   67 RMS= 0.75217E-02 Markov E=    -120.290892736812     t=     1996.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32838 E=    -119.862798192302     steps=  182 RMS= 0.72886E-02 Markov E=    -120.290892736812     t=     1997.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32839 E=    -120.224224923105     steps=  134 RMS= 0.77384E-02 Markov E=    -120.290892736812     t=     1997.1
guidesymopt> initial guidesym value for identity orientation=    -20.35940743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64438687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07843860     iterations=    15 aa     -1.54617        0.690736         1.57742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15483949     iterations=    20 aa    -0.266220         2.51425        -1.21334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36065609     iterations=     7 aa     -1.95406        -2.46319       -0.137941E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55045766     iterations=    35 aa    -0.492129         2.33754       -0.793880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24683562     iterations=    11 aa     0.158261        -1.08956       -0.104386    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81135855     iterations=    20 aa    -0.586153       -0.715359       -0.288386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28860931     iterations=     8 aa     0.971614        -1.63858        -1.87621    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96960315     iterations=    15 aa     0.781209        0.497996       -0.521831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30967692     iterations=    16 aa    -0.272478         2.20043        -2.05574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70138898     iterations=    12 aa     -1.14215         2.24911         1.25064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81135855     iterations=    19 aa    -0.586241       -0.715294       -0.288605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81135855     iterations=     9 aa     -1.20263        0.581979        -2.68344    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96960315     iterations=     7 aa      1.08857       -0.471135        -2.29157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64438687     iterations=    12 aa      1.57411         2.43471         1.35650    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96960315     iterations=    10 aa      1.03988       -0.499709E-01    -1.65183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30967692     iterations=    11 aa    -0.510018        -2.37216        -2.52718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36065609     iterations=     8 aa    -0.299219E-02    0.100673E-01    -1.79561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55045766     iterations=     8 aa    -0.640425        -1.12636        -2.71775    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30967692     iterations=     8 aa      1.21604         1.03356         1.06208    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07843860     iterations=     8 aa    -0.765656         1.28908        0.622226    
guidesymopt> BEST orientation guidesym value     -20.96960315     for aa      1.039878789       -0.4997086246E-01    -1.651833261     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2242249     RMS=    0.7738357114E-02
guidesymcheck> mean and sd:         0.4117156449        0.3435326511 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.4843101364        1.4843101364       -3.6848926857
      35        1.5446223752        1.5446223752       -3.5067179091
guidesymcheck> suggest replacing atom       35 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32840 E=     -118.8300605664 steps=   52 RMS= 0.49427E-02                               t=     1997.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32841 E=     -119.1746672064 steps=   75 RMS= 0.58771E-02                               t=     1997.2
guidesymcheck> mean and sd:         0.3793847687        0.2754709243 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.2929225820        2.7772327184       -2.6754177300
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32842 E=    -119.812156008782     steps=  184 RMS= 0.79071E-02 Markov E=    -120.224224923105     t=     1997.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32843 E=    -119.552087398560     steps=  166 RMS= 0.69735E-02 Markov E=    -120.224224923105     t=     1997.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32844 E=    -120.213706075862     steps=   66 RMS= 0.65774E-02 Markov E=    -120.224224923105     t=     1997.5
guidesymopt> initial guidesym value for identity orientation=    -20.26216377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81154664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32640886     iterations=    16 aa      1.80837        0.238665        -2.37677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01451690     iterations=     9 aa    -0.311301        0.203274         2.76313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55591640     iterations=     8 aa     -2.06883        0.950747        0.146324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04176926     iterations=    13 aa    -0.415824        -1.75076        0.870691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14310145     iterations=     8 aa      1.61826       -0.383975       -0.107903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93244374     iterations=     6 aa      1.62994        0.808247        0.108360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55591640     iterations=    13 aa      2.55984         1.86252        -1.36859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73883099     iterations=     9 aa    -0.551389       -0.856298        0.431832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07185597     iterations=    10 aa     0.769184E-01    0.313359       -0.989060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14310145     iterations=     7 aa     0.221700        -2.07699        -1.83820    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81154664     iterations=     7 aa      1.09448        -2.01890       -0.448133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17420052     iterations=     8 aa      1.00575         1.28561         2.13353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73883099     iterations=    10 aa    -0.707492       -0.720566        0.591037E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26266357     iterations=     9 aa     0.216780E-02   -0.834236E-02     1.99703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19461235     iterations=     9 aa    -0.345705       -0.350822        0.765274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29018510     iterations=    11 aa     0.581338       -0.559181        0.560431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25528802     iterations=     9 aa    -0.282468         2.34322         2.05521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34450520     iterations=    20 aa     -1.66140        -2.45576         1.55123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21855339     iterations=     9 aa     0.940475E-01     2.41775        -2.18636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25528802     iterations=     8 aa     0.662279         1.89473         1.56198    
guidesymopt> BEST orientation guidesym value     -20.81154664     for aa      1.094482420        -2.018900992       -0.4481325542     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2137061     RMS=    0.6577364229E-02
guidesymcheck> mean and sd:         0.4593339540        0.3677442169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5652954685        1.5652954685       -3.5485733982
guidesymcheck> mean and sd:         0.4388954834        0.3446501208 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6184459913        2.0490110542       -3.5170317399
      27        1.7483660629        2.6639367420       -3.6616107381
guidesymcheck> suggest replacing atom       27 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32845 E=     -119.7792412879 steps=   56 RMS= 0.76834E-02                               t=     1997.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32846 E=     -119.0744069254 steps=   61 RMS= 0.61699E-02                               t=     1997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32847 E=    -118.900295390043     steps=  156 RMS= 0.71612E-02 Markov E=    -120.213706075862     t=     1997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32848 E=    -119.148165022397     steps=  104 RMS= 0.79199E-02 Markov E=    -120.213706075862     t=     1997.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32849 E=    -120.544855794062     steps=   73 RMS= 0.68162E-02 Markov E=    -120.213706075862     t=     1997.7
guidesymopt> initial guidesym value for identity orientation=    -20.33092809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78841539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24409187     iterations=     6 aa     -1.40630        -2.03341        0.473640    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92368161     iterations=     8 aa    -0.492958         1.02803         2.11312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37440631     iterations=    23 aa     -2.51135       -0.366179E-01     1.49687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77910854     iterations=    13 aa    -0.740467       -0.634142       -0.578842E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16777896     iterations=     6 aa      2.53395        0.867130       -0.594121E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78841539     iterations=    11 aa     0.249699         1.02286        -2.13360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19931696     iterations=    27 aa      1.15402        -1.37976        -1.03918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33245857     iterations=    14 aa      2.75240         1.50962       -0.110736E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92368161     iterations=     8 aa     0.316779        -2.36509        0.878276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17325975     iterations=    11 aa    -0.433349        -2.84033       -0.266284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32128450     iterations=    12 aa     -2.59303        0.523606E-02    -2.02866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37440631     iterations=     9 aa    -0.549458        -1.04749        -1.26228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03151850     iterations=    13 aa      1.60149       -0.354509        -1.32233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37440631     iterations=    13 aa     -2.54783       -0.180536         1.53811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77910854     iterations=     9 aa    -0.485729       -0.863006        0.585043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83969366     iterations=    11 aa     -1.37227        -2.07449       -0.743075    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92368161     iterations=     7 aa     -2.21747       -0.621145       -0.631914    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92368161     iterations=    12 aa    -0.102623         1.01316         1.49300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19931696     iterations=    11 aa     -1.22722        -1.07498         1.42009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22293942     iterations=     9 aa    -0.598039       -0.337031         1.95233    
guidesymopt> BEST orientation guidesym value     -20.92368161     for aa    -0.1026228912         1.013161828         1.492996860     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5448558     RMS=    0.6816205480E-02
guidesymcheck> mean and sd:         0.4239439625        0.3090798263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.3912568719        1.3912568719       -3.7136906200
guidesymcheck> mean and sd:         0.4266126166        0.3114090406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4751104907        2.7460811705       -3.7676431104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32850 E=    -119.105093194361     steps=  145 RMS= 0.70171E-02 Markov E=    -120.544855794062     t=     1997.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32851 E=    -120.413552358077     steps=   68 RMS= 0.61147E-02 Markov E=    -120.544855794062     t=     1997.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32852 E=    -120.458527595134     steps=   76 RMS= 0.70975E-02 Markov E=    -120.544855794062     t=     1997.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32853 E=    -120.557036919978     steps=  118 RMS= 0.72438E-02 Markov E=    -120.544855794062     t=     1998.0
guidesymopt> initial guidesym value for identity orientation=    -20.18223199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18739834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87602233     iterations=    16 aa     0.497154       -0.732255       -0.842347    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38712273     iterations=    16 aa     0.723065        0.569013       -0.357160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05928904     iterations=     5 aa     -1.04971       -0.141923        -1.24822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15616410     iterations=    12 aa     0.148907        0.959824E-01   -0.786937    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89445182     iterations=     8 aa      2.25861        0.711855E-01    0.747919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89445182     iterations=    17 aa      1.84616        -1.12017        0.102605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18210321     iterations=     7 aa     0.867248         1.39498       -0.452018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87602233     iterations=    16 aa     -2.25615        0.478722        0.326907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87602233     iterations=    13 aa     0.692611E-01     2.54407        -1.02177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89445182     iterations=    13 aa      1.22375        -1.80919       -0.392505    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05928904     iterations=     8 aa      1.73905         1.28926       -0.207884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33761460     iterations=    11 aa    -0.866906         1.86620        0.206297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22010447     iterations=    18 aa      1.19504        -1.22376         1.05517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52687017     iterations=    12 aa      1.34937       -0.674533       -0.738355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05928904     iterations=     9 aa     -1.44447         2.15614         1.35520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89445182     iterations=     8 aa     -1.04806       -0.667385         2.16184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05928904     iterations=    11 aa    -0.842285       -0.528464       -0.472820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27720174     iterations=    16 aa    -0.131292       -0.340318       -0.693624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30747953     iterations=     5 aa     -1.64317        0.260414        -2.58566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52687017     iterations=    11 aa      1.17558         1.06207         1.19102    
guidesymopt> BEST orientation guidesym value     -21.38712273     for aa     0.7230650109        0.5690132753       -0.3571596501     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5570369     RMS=    0.7243846588E-02
guidesymcheck> mean and sd:         0.3510101767        0.2781685347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4149028904        1.4149028904       -3.7359155753
guidesymcheck> mean and sd:         0.3522514461        0.2749126217 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32854 E=    -119.423358715009     steps=   77 RMS= 0.67166E-02 Markov E=    -120.557036919978     t=     1998.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32855 E=    -119.484231605376     steps=   91 RMS= 0.63384E-02 Markov E=    -120.557036919978     t=     1998.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32856 E=    -119.960263151308     steps=  114 RMS= 0.71192E-02 Markov E=    -120.557036919978     t=     1998.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32857 E=    -118.633908870612     steps=  163 RMS= 0.59191E-02 Markov E=    -120.557036919978     t=     1998.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32858 E=    -120.241649542939     steps=   76 RMS= 0.74944E-02 Markov E=    -120.557036919978     t=     1998.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32859 E=    -119.349454096505     steps=  116 RMS= 0.59669E-02 Markov E=    -120.557036919978     t=     1998.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32860 E=    -120.110500794059     steps=  147 RMS= 0.53361E-02 Markov E=    -120.557036919978     t=     1998.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32861 E=    -119.482404978534     steps=  154 RMS= 0.73628E-02 Markov E=    -120.557036919978     t=     1998.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32862 E=    -120.781725893328     steps=   67 RMS= 0.57708E-02 Markov E=    -120.557036919978     t=     1998.6
guidesymopt> initial guidesym value for identity orientation=    -20.10523030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98227931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19242797     iterations=     6 aa     -2.37171         1.16136        -1.24482    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19242797     iterations=    12 aa    -0.766494        0.977212         2.50092    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98227931     iterations=    11 aa      1.57099         1.51465       -0.667783E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98227931     iterations=    17 aa      2.12661        0.675744       -0.520887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79793851     iterations=    10 aa     0.827496        0.844984         2.45474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31484827     iterations=    10 aa     0.297865       -0.321634         1.68434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11289440     iterations=     7 aa    -0.139109        -1.61311       -0.690915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75474679     iterations=     8 aa    -0.999545        -1.02749         2.57727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98227931     iterations=     9 aa     -1.02573       -0.101803        -1.23682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98227931     iterations=    13 aa     -2.92179         1.21285         1.51299    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19242797     iterations=    12 aa     -2.42660        0.823915        -1.15776    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19242797     iterations=    12 aa     0.558885        0.714463        0.880976E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48707325     iterations=    15 aa     -1.69178        0.380490       -0.278914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75474679     iterations=    16 aa      1.35401        -1.66121       -0.264736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28527189     iterations=     9 aa      1.83298         1.49339        -1.28675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48707325     iterations=    11 aa     0.789618E-01     2.38662        -2.04332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26430720     iterations=    11 aa     -1.28490        -1.05438        0.708034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75474679     iterations=     9 aa      2.22752        0.835583         1.12104    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19242797     iterations=    13 aa     0.512071        0.750526        0.209201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75474679     iterations=    24 aa      2.06724       -0.632794        0.426098    
guidesymopt> BEST orientation guidesym value     -21.19242797     for aa     0.5588854481        0.7144625126        0.8809762472E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7817259     RMS=    0.5770847556E-02
guidesymcheck> mean and sd:         0.3719590537        0.2823320825 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.2736522796        1.2736522796       -3.7276294528
      43        1.3224899624        1.3224899624       -3.1727265458
guidesymcheck> suggest replacing atom       43 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32863 E=     -119.7819750394 steps=   69 RMS= 0.56601E-02                               t=     1998.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32864 E=     -119.7344523080 steps=   65 RMS= 0.60789E-02                               t=     1998.7
guidesymcheck> mean and sd:         0.3723608396        0.2704606524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32865 E=    -119.699680426795     steps=  103 RMS= 0.56906E-02 Markov E=    -120.781725893328     t=     1998.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32866 E=    -121.026999204708     steps=   66 RMS= 0.73539E-02 Markov E=    -120.781725893328     t=     1998.8
guidesymopt> initial guidesym value for identity orientation=    -20.02691057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76219644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30081273     iterations=    15 aa    -0.425674        -1.63023       -0.479797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73474738     iterations=    20 aa      1.60720        -1.39912       -0.885726E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89314853     iterations=    10 aa    -0.302026        0.995834         1.86028    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98231932     iterations=    13 aa    -0.982581       -0.208863       -0.957782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76219644     iterations=     9 aa     -1.29231         1.90543       -0.361826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73474738     iterations=    18 aa      1.22804        -1.76887       -0.378439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31912700     iterations=    15 aa     -1.30983         1.32823        -1.51453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30081273     iterations=     9 aa     -1.72579        0.561250         1.84997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39470199     iterations=    10 aa      1.33741        0.619586        0.771256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17363860     iterations=     7 aa    -0.575913        -1.68988        0.974885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89314853     iterations=    13 aa     0.112964        0.926449         1.09937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35507753     iterations=    13 aa    -0.105150         2.74963        0.105285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05393593     iterations=     9 aa     -1.37224        -1.35961        -1.74289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76219644     iterations=    10 aa     -1.91078        -1.97766         1.25827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86558123     iterations=     8 aa      2.19448         1.58662        0.309446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89314853     iterations=     6 aa     -2.45112        0.777803        -1.11720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76219644     iterations=    18 aa     0.338294       -0.845361        -1.05051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89314853     iterations=    10 aa     0.843440        0.351277       -0.866124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76219644     iterations=    19 aa     0.949808        0.350949         1.82194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76219644     iterations=    20 aa      2.23424         2.02967        -1.36552    
guidesymopt> BEST orientation guidesym value     -20.98231932     for aa    -0.9825813115       -0.2088633375       -0.9577822056     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0269992     RMS=    0.7353866316E-02
guidesymcheck> mean and sd:         0.4166599819        0.2824159480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509534987        0.3524146378 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.5405054634        2.0646784252       -3.7584295373
      35        1.6079088579        1.6897520690       -3.6446662280
guidesymcheck> suggest replacing atom       35 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32867 E=     -119.9862178628 steps=   94 RMS= 0.72544E-02                               t=     1998.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32868 E=     -118.8804997222 steps=   55 RMS= 0.66358E-02                               t=     1998.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32869 E=    -119.550532007184     steps=   94 RMS= 0.74512E-02 Markov E=    -121.026999204708     t=     1999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32870 E=    -120.286714177275     steps=   90 RMS= 0.58238E-02 Markov E=    -121.026999204708     t=     1999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32871 E=    -120.429386321768     steps=  107 RMS= 0.79883E-02 Markov E=    -121.026999204708     t=     1999.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32872 E=    -121.026572418305     steps=   58 RMS= 0.72513E-02 Markov E=    -121.026999204708     t=     1999.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32873 E=    -119.702955965640     steps=   93 RMS= 0.62137E-02 Markov E=    -121.026572418305     t=     1999.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32874 E=    -119.047799901081     steps=   79 RMS= 0.62185E-02 Markov E=    -121.026572418305     t=     1999.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32875 E=    -121.027746174839     steps=   63 RMS= 0.47111E-02 Markov E=    -121.026572418305     t=     1999.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32876 E=    -119.597761151344     steps=  104 RMS= 0.59155E-02 Markov E=    -121.027746174839     t=     1999.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32877 E=    -120.689781401776     steps=  107 RMS= 0.62195E-02 Markov E=    -121.027746174839     t=     1999.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32878 E=    -120.406566601403     steps=   81 RMS= 0.73901E-02 Markov E=    -121.027746174839     t=     1999.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32879 E=    -120.613322615586     steps=   75 RMS= 0.72083E-02 Markov E=    -121.027746174839     t=     1999.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32880 E=    -121.067428762966     steps=   94 RMS= 0.66909E-02 Markov E=    -121.027746174839     t=     1999.5
guidesymopt> initial guidesym value for identity orientation=    -20.00680365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95631302    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05700117     iterations=    17 aa    -0.105494         1.10942        -2.53772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03306122     iterations=     6 aa     0.269524        0.627390        -1.35898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49323130     iterations=    13 aa    -0.239032         1.09196         1.41891    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95631302     iterations=    11 aa    -0.454371E-02    -1.08606         1.55099    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95631302     iterations=    11 aa    -0.975972       -0.235544       -0.881771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17556753     iterations=     7 aa    -0.566672         2.71833        0.203058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01863990     iterations=    12 aa     0.422784        -1.54362       -0.201984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49323130     iterations=    13 aa     0.505079        0.880734        0.864714E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86492751     iterations=     8 aa     -2.28058       -0.891619        0.947342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60821720     iterations=     9 aa      2.97179        -1.09455         1.38746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25076267     iterations=     7 aa    -0.249527         1.94041       -0.802340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49323130     iterations=    14 aa    -0.359196        -2.13351        0.469874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84500364     iterations=     9 aa     0.802157       -0.125382E-01   -0.188010    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53638651     iterations=    15 aa    -0.974757        -2.39556        -1.32659    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95631302     iterations=    11 aa      2.07758        0.739177       -0.424920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08564204     iterations=    10 aa    -0.222501        -1.09453       -0.669032    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95631302     iterations=    19 aa     0.335228        -1.14575         2.06105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44695800     iterations=    17 aa     0.346862        -2.14325        -1.09784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13066052     iterations=    10 aa      3.27435       -0.278573       -0.186367    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95631302     iterations=    11 aa      1.00361         1.96479        0.432111    
guidesymopt> BEST orientation guidesym value     -20.95631302     for aa     -1.072671034        0.1172010314        -1.508181102     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0674288     RMS=    0.6690892090E-02
guidesymcheck> mean and sd:         0.4293110040        0.3285308911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4522096374        1.4522096374       -3.0533276318
guidesymcheck> mean and sd:         0.4546065433        0.3678185158 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32881 E=    -119.980749082028     steps=   90 RMS= 0.67386E-02 Markov E=    -121.067428762966     t=     1999.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32882 E=    -120.296688215989     steps=   91 RMS= 0.56016E-02 Markov E=    -121.067428762966     t=     1999.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32883 E=    -119.296859178819     steps=  116 RMS= 0.78118E-02 Markov E=    -121.067428762966     t=     1999.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32884 E=    -120.996810639446     steps=   87 RMS= 0.29739E-02 Markov E=    -121.067428762966     t=     1999.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32885 E=    -118.988769072185     steps=  101 RMS= 0.61635E-02 Markov E=    -121.067428762966     t=     1999.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32886 E=    -120.587624687271     steps=   54 RMS= 0.66558E-02 Markov E=    -121.067428762966     t=     1999.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32887 E=    -120.182420159030     steps=   80 RMS= 0.67168E-02 Markov E=    -121.067428762966     t=     1999.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32888 E=    -120.582333828356     steps=   81 RMS= 0.74542E-02 Markov E=    -121.067428762966     t=     2000.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32889 E=    -120.298229346890     steps=   64 RMS= 0.66506E-02 Markov E=    -121.067428762966     t=     2000.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32890 E=    -120.854219534841     steps=   62 RMS= 0.63232E-02 Markov E=    -121.067428762966     t=     2000.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32891 E=    -121.089028920223     steps=   72 RMS= 0.72746E-02 Markov E=    -121.067428762966     t=     2000.1
guidesymopt> initial guidesym value for identity orientation=    -20.01787443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96476455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54869932     iterations=     9 aa    -0.830973        -2.40440        -1.29258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26661933     iterations=     8 aa     0.969570E-01    -1.34773        -1.10567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96476455     iterations=    16 aa     0.458850         2.22325        0.743673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88793307     iterations=    13 aa     -2.15737        -1.32403         1.09699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47306498     iterations=     9 aa    -0.205621E-02     1.35576        -1.78143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26089464     iterations=     7 aa      1.36742        0.467384       -0.534942    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96476455     iterations=     8 aa     -1.59866         2.19925         1.43576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54869932     iterations=    13 aa      1.23298        -1.80502       -0.376648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19622477     iterations=     8 aa     -1.70065       -0.278754E-01    0.852847E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88793307     iterations=    19 aa     0.541012       -0.742329       -0.696325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29125984     iterations=     9 aa     0.233134        -1.98815         2.12758    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96476455     iterations=    25 aa     -1.01600       -0.133397        -1.04373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88793307     iterations=    16 aa    -0.751256         2.22310       -0.709644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54869932     iterations=    11 aa    -0.548217        0.834920       -0.636897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05492768     iterations=    11 aa    -0.756128E-01    0.119779       -0.185525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00482553     iterations=     8 aa     -2.31300        -1.62643       -0.890772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88793307     iterations=    11 aa     -2.29196       -0.806873        0.921510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54869932     iterations=    18 aa      2.27773        0.527050        0.953403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62890492     iterations=    11 aa     -2.38615         1.15867        -1.18875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62890492     iterations=    11 aa    -0.124908        0.975524         1.59826    
guidesymopt> BEST orientation guidesym value     -20.96476455     for aa     -1.070653504        0.9662760553E-01    -1.442523220     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0890289     RMS=    0.7274643645E-02
guidesymcheck> mean and sd:         0.4299499572        0.3319724104 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4549879224        0.3773019613 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32892 E=    -121.205335814006     steps=  120 RMS= 0.72842E-02 Markov E=    -121.089028920223     t=     2000.2
guidesymopt> initial guidesym value for identity orientation=    -19.85606385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63264361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13888076     iterations=    10 aa     -1.80871        0.288536        -1.15342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39148870     iterations=    11 aa    -0.541924        0.769211       -0.564429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15911693     iterations=    26 aa     0.713424         2.69771         1.67548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42465104     iterations=    10 aa      2.94511        -1.13592         1.44466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99275718     iterations=     9 aa     0.721049       -0.244500       -0.971061    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63264361     iterations=    10 aa     0.847161        -1.15236         2.64986    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63264361     iterations=    11 aa    -0.339274         2.36827         1.08716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23093057     iterations=    10 aa      1.90187         1.71511         1.70095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98552803     iterations=     5 aa    -0.141101        0.911513E-01    0.887762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97208982     iterations=    14 aa     0.355713         1.06328         1.51382    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68795043     iterations=    13 aa     -1.37157        -2.55389         1.39782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23093057     iterations=    11 aa      2.12290        0.724175E-01     1.02410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31543458     iterations=    10 aa     -2.13170       -0.170589         1.17006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14025648     iterations=    12 aa    -0.113313E-01   -0.481067        -1.06862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82484364     iterations=     7 aa    -0.644192        -1.02353        -1.36344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10566091     iterations=    13 aa    -0.123328       -0.384737       -0.700683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06849943     iterations=     8 aa     0.568665        0.529826        -2.29780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63264361     iterations=    11 aa    -0.966196         2.34168         1.29573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03768846     iterations=    24 aa     -2.13243        -1.28697        -2.74782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22988588     iterations=    13 aa     -2.41028       -0.219934E-01    -2.10638    
guidesymopt> BEST orientation guidesym value     -20.68795043     for aa     -1.371574105        -2.553892442         1.397815296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2053358     RMS=    0.7284190426E-02
guidesymcheck> mean and sd:         0.4585281435        0.3630845535 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7186368605        1.7186368605       -3.4581631649
      53        1.7821153679        1.7821153679       -3.5237265561
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32893 E=     -119.9718588843 steps=   68 RMS= 0.68388E-02                               t=     2000.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32894 E=     -121.3147194309 steps=   65 RMS= 0.60688E-02                               t=     2000.3
guidesymcheck> mean and sd:         0.4313650176        0.2948841152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -121.2053358     to     -121.3147194    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32895 E=    -120.527080448613     steps=  113 RMS= 0.74585E-02 Markov E=    -121.314719430883     t=     2000.3
guidesymopt> initial guidesym value for identity orientation=    -19.89289087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67939252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88844899     iterations=     9 aa     -1.69691       -0.153292       -0.747290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86096427     iterations=    13 aa      1.24819       -0.755500E-01   -0.479154E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00317794     iterations=     8 aa      2.61419         1.52028       -0.233685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26399359     iterations=     8 aa    -0.957140        0.807923         2.87308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97249878     iterations=    11 aa      1.08108        0.257281        0.685133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99055696     iterations=     5 aa    -0.219488         1.54146        -1.52161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33798291     iterations=    14 aa     0.466459        -1.18794       -0.486234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02306872     iterations=    13 aa      1.11727       -0.421170        -1.35850    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67939252     iterations=    15 aa     -1.43064         1.77595       -0.367645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14834865     iterations=     7 aa     -1.25230       -0.868124         2.39796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97239417     iterations=     9 aa      1.79838        -1.09595       -0.917167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33798291     iterations=    11 aa     0.883172       -0.904111        0.203168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89595715     iterations=     8 aa    -0.109023        -1.64048       -0.744923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89482926     iterations=     8 aa    -0.824669        0.202549       -0.457932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11732055     iterations=    16 aa      1.39179       -0.717357         2.43130    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67939252     iterations=    10 aa     -1.44088         1.76645       -0.361255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33798291     iterations=    16 aa     -2.04058        -1.44355         1.82347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89482926     iterations=     7 aa    -0.766069        0.427151       -0.959698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14834865     iterations=    12 aa     -1.19804        0.113991         1.22818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88509462     iterations=    13 aa     -2.31141       -0.801439        0.232281    
guidesymopt> BEST orientation guidesym value     -20.67939252     for aa     -1.748581349         1.428990406       -0.1481488721     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3147194     RMS=    0.7458470392E-02
guidesymcheck> mean and sd:         0.4634394393        0.3499240197 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4593310799        0.3566606807 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8427202180        1.9091823322       -3.8822956085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32896 E=    -120.892309549283     steps=   84 RMS= 0.65507E-02 Markov E=    -121.314719430883     t=     2000.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32897 E=    -119.470284880785     steps=   98 RMS= 0.56471E-02 Markov E=    -121.314719430883     t=     2000.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32898 E=    -121.314685064551     steps=   57 RMS= 0.62633E-02 Markov E=    -121.314719430883     t=     2000.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32899 E=    -120.505019919353     steps=  112 RMS= 0.69944E-02 Markov E=    -121.314685064551     t=     2000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32900 E=    -119.558778086433     steps=  101 RMS= 0.70718E-02 Markov E=    -121.314685064551     t=     2000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32901 E=    -120.147667700953     steps=   75 RMS= 0.70907E-02 Markov E=    -121.314685064551     t=     2000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32902 E=    -120.405956914392     steps=  151 RMS= 0.66032E-02 Markov E=    -121.314685064551     t=     2000.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32903 E=    -121.297574570253     steps=  129 RMS= 0.69420E-02 Markov E=    -121.314685064551     t=     2000.8
guidesymopt> initial guidesym value for identity orientation=    -20.18465338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63591637    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02143094     iterations=    24 aa     0.870355       -0.196663        0.637779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26153243     iterations=    11 aa      1.55002        -2.45108       -0.779426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63591637     iterations=    10 aa      1.29375       -0.350015        -2.27723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58379068     iterations=    13 aa     0.999326        0.242536        -1.01971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17860470     iterations=    11 aa    -0.481137E-01   -0.150848        -2.52416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63591637     iterations=    12 aa      1.51387        -1.95235         1.30521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31241284     iterations=     9 aa    -0.596418       -0.228441        -2.86725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31241284     iterations=     6 aa    -0.652488         2.62577       -0.106124E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54645516     iterations=    12 aa    -0.385399        -2.34481        0.526355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60189757     iterations=     8 aa      2.23898        0.700990         1.06006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00710195     iterations=    12 aa     0.397327        0.290859        -2.48559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08423148     iterations=     7 aa    -0.280124         1.77993        -1.90146    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63591637     iterations=    18 aa    -0.530892        -2.06754        0.356572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45681342     iterations=    14 aa     -1.88584         1.43344        0.390040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25943793     iterations=    13 aa     -2.14596       -0.250639         1.23648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97433306     iterations=    11 aa    -0.327044         2.86433         1.31047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86331571     iterations=    10 aa     -1.12126        0.114338        -1.43683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24961971     iterations=     7 aa      1.90473         1.36625        -1.28437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63591637     iterations=     7 aa      1.18218        0.823478E-01    -1.70726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58379068     iterations=    18 aa     -1.73105        -1.30385       -0.172039    
guidesymopt> BEST orientation guidesym value     -21.02143094     for aa     0.8703548606       -0.1966629634        0.6377794065     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2975746     RMS=    0.6941963235E-02
guidesymcheck> mean and sd:         0.4201718647        0.3580213608 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4510320730        0.4269353702 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.1901189459        3.5214468408       -3.6561037384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32904 E=    -119.738508756475     steps=   70 RMS= 0.73912E-02 Markov E=    -121.297574570253     t=     2000.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32905 E=    -121.292864901100     steps=   58 RMS= 0.62609E-02 Markov E=    -121.297574570253     t=     2000.9
guidesymopt> initial guidesym value for identity orientation=    -20.18481720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66154217    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99723014     iterations=     7 aa     -1.91814        -1.87271         1.22176    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66154217     iterations=    19 aa    -0.797858        -1.97488        0.210513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36270580     iterations=     8 aa      1.31308        -1.10222        -1.40794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93727978     iterations=    10 aa     -1.90596        0.451434E-02    0.514043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41522990     iterations=    10 aa     0.138552       -0.813900       -0.695531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27225590     iterations=    23 aa     0.543718       -0.623979        -2.01131    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66154217     iterations=    17 aa     -2.17940       -0.575948       -0.858881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53693650     iterations=    10 aa    -0.320115        -2.36658        -1.15727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83716418     iterations=     6 aa      1.97394        -1.67749        -1.42766    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99723014     iterations=     8 aa     0.885355       -0.150755        0.740472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30969881     iterations=    18 aa     0.589676        0.100385E-01     2.56100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17717801     iterations=     6 aa     0.290246E-01   -0.452770        -1.42013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83716418     iterations=    11 aa    -0.933156       -0.439746       -0.432355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66154217     iterations=    11 aa     0.155006        -2.20980        0.730868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30969881     iterations=    11 aa     -2.54440        -2.00170        0.666789    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99723014     iterations=    13 aa     -1.89912         1.23549       -0.123858E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53399957     iterations=     9 aa    -0.649653        0.623786       -0.195212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00101803     iterations=     9 aa    -0.858316       -0.366924        -1.96901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36270580     iterations=     8 aa     -1.17147        -1.22322        0.915561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16541841     iterations=    10 aa    -0.941346         1.00828         1.26820    
guidesymopt> BEST orientation guidesym value     -20.99723014     for aa     0.8853551060       -0.1507552562        0.7404717175     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2928649     RMS=    0.6260876695E-02
guidesymcheck> mean and sd:         0.4210388045        0.3571063956 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4513983462        0.4273859125 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.1945721184        3.4835162805       -3.6863663703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32906 E=    -119.910566977078     steps=  109 RMS= 0.64946E-02 Markov E=    -121.292864901100     t=     2001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32907 E=    -120.746283869221     steps=  178 RMS= 0.75760E-02 Markov E=    -121.292864901100     t=     2001.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32908 E=    -119.686915216777     steps=   72 RMS= 0.73396E-02 Markov E=    -121.292864901100     t=     2001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32909 E=    -121.171443153369     steps=   66 RMS= 0.70444E-02 Markov E=    -121.292864901100     t=     2001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32910 E=    -121.294651123282     steps=   68 RMS= 0.72734E-02 Markov E=    -121.292864901100     t=     2001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32911 E=    -121.340764160784     steps=  114 RMS= 0.64036E-02 Markov E=    -121.294651123282     t=     2001.3
guidesymopt> initial guidesym value for identity orientation=    -20.00212391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01255451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63093484     iterations=     9 aa     -1.14127        -1.86129        0.201384    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63093484     iterations=    26 aa     0.415002        0.885571        0.531467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33522290     iterations=     7 aa    -0.474964        -1.06702        -1.17325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66461214     iterations=    20 aa    -0.207121        0.984155        -1.31106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37032414     iterations=    14 aa      1.96413        0.304998        0.339432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33522290     iterations=     7 aa     0.686783         2.00996       -0.694250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29926842     iterations=     8 aa     -1.42034       -0.272315       -0.117624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40180235     iterations=    27 aa      1.70014        0.684610        -1.91343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21873670     iterations=    14 aa    -0.581042E-01    -1.90849         1.39954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19033626     iterations=    15 aa     -1.73559        -2.80929       -0.432840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87407354     iterations=     8 aa      1.71974         1.32027       -0.941283E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40180235     iterations=    11 aa      1.27669        -1.26535         1.09857    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01255451     iterations=    12 aa     0.807189E-01     2.52406       -0.999283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90179203     iterations=    10 aa     0.312442E-01     1.49590        0.531153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40180235     iterations=     7 aa      1.37946        -1.19207         1.19463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66461214     iterations=    16 aa     0.177925         1.10594        -1.97154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14485870     iterations=     7 aa     0.350102        0.709661        -1.71601    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01255451     iterations=    14 aa     -1.86721        -1.97439         1.22361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29926842     iterations=     9 aa      1.57858       -0.963452        -1.18000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66461214     iterations=    16 aa      1.10977        -1.95713       -0.441016    
guidesymopt> BEST orientation guidesym value     -21.01255451     for aa     -1.867209671        -1.974388923         1.223607908     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3407642     RMS=    0.6403572917E-02
guidesymcheck> mean and sd:         0.4501799591        0.4247553102 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.7931039874        1.7931039874       -3.5119547369
      41        2.0081468701        2.0081468701       -3.6932268549
guidesymcheck> suggest replacing atom       41 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32912 E=     -120.5138305952 steps=   99 RMS= 0.64856E-02                               t=     2001.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32913 E=     -119.9216399062 steps=   65 RMS= 0.77888E-02                               t=     2001.4
guidesymcheck> mean and sd:         0.4176433550        0.3846206637 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.9833204817        3.9914673517       -3.4907824390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32914 E=    -120.405055678480     steps=   96 RMS= 0.62360E-02 Markov E=    -121.340764160784     t=     2001.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32915 E=    -119.598302093414     steps=   77 RMS= 0.70155E-02 Markov E=    -121.340764160784     t=     2001.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32916 E=    -119.923695173768     steps=   76 RMS= 0.67890E-02 Markov E=    -121.340764160784     t=     2001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32917 E=    -121.341227923556     steps=   60 RMS= 0.44861E-02 Markov E=    -121.340764160784     t=     2001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32918 E=    -119.383062353062     steps=   77 RMS= 0.63128E-02 Markov E=    -121.341227923556     t=     2001.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32919 E=    -120.474082715596     steps=  111 RMS= 0.79859E-02 Markov E=    -121.341227923556     t=     2001.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32920 E=    -120.928853907192     steps=  120 RMS= 0.54597E-02 Markov E=    -121.341227923556     t=     2001.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32921 E=    -120.194172543269     steps=   56 RMS= 0.58443E-02 Markov E=    -121.341227923556     t=     2001.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32922 E=    -120.236033984343     steps=  127 RMS= 0.72845E-02 Markov E=    -121.341227923556     t=     2001.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32923 E=    -119.859137879607     steps=  127 RMS= 0.78549E-02 Markov E=    -121.341227923556     t=     2002.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32924 E=    -119.467557344151     steps=  112 RMS= 0.71270E-02 Markov E=    -121.341227923556     t=     2002.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32925 E=    -121.340859691580     steps=   83 RMS= 0.71017E-02 Markov E=    -121.341227923556     t=     2002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32926 E=    -120.510703207832     steps=   82 RMS= 0.68313E-02 Markov E=    -121.340859691580     t=     2002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32927 E=    -119.054418290911     steps=   89 RMS= 0.55487E-02 Markov E=    -121.340859691580     t=     2002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32928 E=    -121.340646918615     steps=   67 RMS= 0.64504E-02 Markov E=    -121.340859691580     t=     2002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32929 E=    -119.489920584858     steps=  127 RMS= 0.54074E-02 Markov E=    -121.340646918615     t=     2002.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32930 E=    -119.370799990260     steps=   66 RMS= 0.67940E-02 Markov E=    -121.340646918615     t=     2002.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32931 E=    -120.307062195134     steps=   81 RMS= 0.58883E-02 Markov E=    -121.340646918615     t=     2002.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32932 E=    -118.849062796999     steps=  105 RMS= 0.71915E-02 Markov E=    -121.340646918615     t=     2002.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32933 E=    -118.887031317274     steps=  122 RMS= 0.76081E-02 Markov E=    -121.340646918615     t=     2002.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32934 E=    -120.215908527226     steps=   60 RMS= 0.67016E-02 Markov E=    -121.340646918615     t=     2002.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32935 E=    -119.088779234943     steps=   97 RMS= 0.72053E-02 Markov E=    -121.340646918615     t=     2002.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32936 E=    -121.229979718376     steps=   73 RMS= 0.75959E-02 Markov E=    -121.340646918615     t=     2002.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32937 E=    -120.844205805077     steps=   78 RMS= 0.76112E-02 Markov E=    -121.340646918615     t=     2002.7
guidesymopt> initial guidesym value for identity orientation=    -20.15082745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71467019    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27264884     iterations=    14 aa     0.260604        0.702515        -1.45580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63286742     iterations=    16 aa      1.12377        0.967375E-02    -1.82640    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99243751     iterations=    13 aa    -0.946071       -0.403050       -0.655596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99243751     iterations=    10 aa    -0.900396         2.30035         1.26053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56215941     iterations=    14 aa     0.108927         2.06450         2.33670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71467019     iterations=    10 aa      1.87663         1.07148         1.25950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27264884     iterations=    12 aa      2.77901        0.699742         1.00343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64633770     iterations=    15 aa     0.964067        0.325261       -0.905810    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02416553     iterations=    17 aa     0.875673       -0.177481        0.695291    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18980636     iterations=     8 aa      2.87873        0.775877       -0.254140E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99243751     iterations=    10 aa      1.94451        0.931957       -0.368462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40271736     iterations=     9 aa     0.776494         1.20510        0.639663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27264884     iterations=    10 aa    -0.811265        0.998848E-01     1.99230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99243751     iterations=    24 aa     0.522848        -1.17419         2.19499    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02416553     iterations=     7 aa     -1.94989         1.15795        0.382933E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99243751     iterations=    14 aa     -1.12840        0.116650        -1.56565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23331271     iterations=     8 aa    -0.112423       -0.359492         2.01381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64633770     iterations=    10 aa     0.567133        0.801740        0.248805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24754861     iterations=    16 aa     0.505251       -0.340832         2.43957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32830295     iterations=    12 aa      2.23795       -0.176259        -2.60722    
guidesymopt> BEST orientation guidesym value     -21.02416553     for aa     0.8756725959       -0.1774812866        0.6952911790     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8442058     RMS=    0.7611158751E-02
guidesymcheck> mean and sd:         0.4548820347        0.4228560989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.1698237337        2.1698237337       -3.5029630258
guidesymcheck> mean and sd:         0.4492655716        0.4055629235 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32938 E=    -119.773440110652     steps=   61 RMS= 0.75478E-02 Markov E=    -120.844205805077     t=     2002.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32939 E=    -121.113851784311     steps=   79 RMS= 0.55252E-02 Markov E=    -120.844205805077     t=     2002.8
guidesymopt> initial guidesym value for identity orientation=    -20.15586778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61211773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75666579     iterations=    11 aa     -1.78348         2.03311         1.50053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23087858     iterations=     6 aa     -1.31873        0.622216         1.84524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57048289     iterations=    18 aa     -2.23863        -1.89634        -1.76180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57048289     iterations=    14 aa     -1.19475        -2.27261        -1.58799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21912268     iterations=    10 aa    -0.684282        -1.03239       -0.464272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43154077     iterations=     8 aa      1.02904       -0.905824        -1.02062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26357292     iterations=    14 aa      1.47874        -1.41521       -0.738544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38713896     iterations=    18 aa      1.97161         2.27265       -0.845747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05670532     iterations=     8 aa      1.99138        -2.10163        0.463692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38376823     iterations=     8 aa     0.766683         1.93950       -0.728453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22673362     iterations=    18 aa      2.70241         1.03675         1.05456    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89198375     iterations=    14 aa     0.969268        0.585770         2.05380    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89198375     iterations=    12 aa      1.17436         2.44571        -1.33689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43154077     iterations=     7 aa     -1.71693        0.712996       -0.381038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78607631     iterations=    10 aa     0.632865        -2.34460         1.08013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33476481     iterations=     6 aa     -1.64386       -0.466875         2.39220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63406206     iterations=    10 aa      2.37630        0.958784        0.938684    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89198375     iterations=     8 aa     -1.28861         1.84654       -0.417313    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89198375     iterations=    11 aa    -0.427809        -3.19073         1.44357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37661399     iterations=     9 aa     -1.48543       -0.905176       -0.727585E-01
guidesymopt> BEST orientation guidesym value     -20.89198375     for aa    -0.4278090990        -3.190732203         1.443571852     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1138518     RMS=    0.5525231116E-02
guidesymcheck> mean and sd:         0.4503377554        0.3903263227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8884400858        1.8884400858       -3.4371113406
guidesymcheck> mean and sd:         0.4545194327        0.3640860920 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32940 E=    -119.878827343664     steps=   71 RMS= 0.76644E-02 Markov E=    -121.113851784311     t=     2002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32941 E=    -120.358304343492     steps=   75 RMS= 0.78830E-02 Markov E=    -121.113851784311     t=     2002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32942 E=    -118.876910121996     steps=  150 RMS= 0.57903E-02 Markov E=    -121.113851784311     t=     2003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32943 E=    -121.029517567324     steps=   61 RMS= 0.74960E-02 Markov E=    -121.113851784311     t=     2003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32944 E=    -121.095961062424     steps=   70 RMS= 0.75559E-02 Markov E=    -121.113851784311     t=     2003.1
guidesymopt> initial guidesym value for identity orientation=    -20.11575721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68948423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16564317     iterations=     8 aa     -2.27175         1.14949       -0.585748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31555810     iterations=     7 aa     -1.45477         1.11603        -1.22350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10426434     iterations=    11 aa     -1.74346         1.02728        -2.04371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12688137     iterations=     6 aa    -0.817025         1.39445        -1.36702    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59271019     iterations=     9 aa    -0.964909        0.678582        0.338223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26647629     iterations=    13 aa     -1.79497        0.756708         1.93397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20318586     iterations=    11 aa    -0.221952       -0.538200        -1.25383    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86607483     iterations=    10 aa    -0.222585         2.34851         1.01181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16564317     iterations=    10 aa     0.683055        0.116345       -0.104141    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86607483     iterations=    14 aa      2.18968        0.408918       -0.627429    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86607483     iterations=    14 aa      1.18229         1.82256        0.296571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49454222     iterations=     7 aa     -2.01905         1.24602        0.505016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20442764     iterations=     8 aa    -0.325560       -0.465968         1.20291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70546272     iterations=    19 aa     -1.13450       -0.427840         1.83046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26647629     iterations=     9 aa     -1.34127        -1.10031        -1.16088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12688137     iterations=     9 aa     0.749531         2.06586         1.93368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68267462     iterations=    11 aa      1.86573        -1.99715         1.44510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60767584     iterations=    13 aa      2.19102         1.64611         1.10804    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86607483     iterations=     7 aa    -0.820233       -0.549893       -0.270277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31555810     iterations=    16 aa      1.46306        0.146340       -0.125637    
guidesymopt> BEST orientation guidesym value     -20.86607483     for aa      2.189675663        0.4089184576       -0.6274288964     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0959611     RMS=    0.7555850206E-02
guidesymcheck> mean and sd:         0.4709565488        0.3629226673 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4817208256        0.4208017623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.4614422951        3.9249832969       -3.3529714602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32945 E=    -121.129851531813     steps=   79 RMS= 0.69069E-02 Markov E=    -121.095961062424     t=     2003.1
guidesymopt> initial guidesym value for identity orientation=    -20.15294357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24980668    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90692695     iterations=    23 aa     -2.29720        0.209672        0.534335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36317147     iterations=    12 aa      1.12299         1.00144        -2.00443    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96931381     iterations=    12 aa     0.481869        -1.15616         2.17999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23350295     iterations=    13 aa     -1.58190        0.845111        0.477550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75324588     iterations=     8 aa     -1.92226        -1.10085       -0.523951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08102813     iterations=     8 aa      1.08721        -1.23128        0.609061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26767693     iterations=    10 aa      1.21321         2.01106         1.45868    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96931381     iterations=    14 aa     -1.10791        0.693303        -2.34782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30446050     iterations=    12 aa     0.772290        -1.14971         1.56173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27543397     iterations=     7 aa      1.82464       -0.230600         1.02761    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96931381     iterations=    11 aa     0.814123        -1.12788         2.56381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36317147     iterations=    13 aa      1.09185         1.01749        -1.96980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74896292     iterations=    13 aa      1.12356       -0.348808        -2.03700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27543397     iterations=    12 aa     -1.21534        0.761678        0.452709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25356298     iterations=     7 aa    -0.515350       -0.630183E-01   -0.329946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74896292     iterations=    18 aa     0.543872        0.794876        0.275169    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90692695     iterations=    14 aa      1.95531         2.19608        -1.39375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26773393     iterations=     6 aa    -0.543616        -1.06111        -1.18396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19748407     iterations=    11 aa    -0.959958         3.00316        0.434437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21125915     iterations=     8 aa    -0.147728E-02   -0.139865        -2.83497    
guidesymopt> BEST orientation guidesym value     -20.96931381     for aa     0.8141232334        -1.127881911         2.563806394     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1298515     RMS=    0.6906913661E-02
guidesymcheck> mean and sd:         0.4708414378        0.4135887943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.4475404893        2.4475404893       -3.4448388504
guidesymcheck> mean and sd:         0.4576452438        0.3598707788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5554057980        4.0029462873       -3.4448388504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32946 E=    -120.636695016146     steps=  152 RMS= 0.58033E-02 Markov E=    -121.129851531813     t=     2003.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32947 E=    -120.428688379461     steps=   70 RMS= 0.54299E-02 Markov E=    -121.129851531813     t=     2003.3
guidesymopt> initial guidesym value for identity orientation=    -20.01601674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21184357    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69498731     iterations=    16 aa     0.583885E-01    -2.39860       -0.912291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28993757     iterations=     6 aa      1.02460         1.01693        0.323207    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69498731     iterations=     9 aa     0.474382         1.11830        -2.36871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08133248     iterations=    15 aa      2.62540        -1.87777        0.812999E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21803159     iterations=    12 aa      1.84879       -0.755147         1.98142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28379282     iterations=     9 aa      1.26057       -0.875995        -1.06760    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69498731     iterations=    21 aa      2.11961         1.54001         1.24758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21184357     iterations=    10 aa    -0.744564        -3.14459       -0.388356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21803159     iterations=     8 aa     -1.17008         1.32536         1.33692    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77839125     iterations=     8 aa     0.871743         2.50294        -1.22300    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84323514     iterations=    10 aa    -0.374622       -0.940029        0.822366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77839125     iterations=    19 aa    -0.101200E-01    -1.04256        -1.81872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77839125     iterations=    12 aa     0.845371       -0.307883        0.459825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21803159     iterations=     7 aa     0.889433        -1.40989         1.11977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16043655     iterations=     8 aa     -1.93496       -0.941465        -1.24323    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84323514     iterations=    10 aa    -0.166050        -1.03906         1.22335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21184357     iterations=     9 aa    -0.193303        0.273930        -2.31751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34259324     iterations=    12 aa     -1.12523       -0.587554        -2.88978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28379282     iterations=     6 aa    -0.958109E-01     2.36741        -2.08423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69498731     iterations=    20 aa    -0.229978        0.958351        -1.23129    
guidesymopt> BEST orientation guidesym value     -20.84323514     for aa    -0.1660500127        -1.039062810         1.223347716     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4286884     RMS=    0.5429870780E-02
guidesymcheck> mean and sd:         0.4849900764        0.4105635397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.4224799908        2.4224799908       -3.3928569364
guidesymcheck> mean and sd:         0.4875096262        0.3703840150 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32948 E=    -120.428583438617     steps=   62 RMS= 0.76196E-02 Markov E=    -120.428688379461     t=     2003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32949 E=    -119.203229925147     steps=  133 RMS= 0.79502E-02 Markov E=    -120.428583438617     t=     2003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32950 E=    -120.372794450030     steps=  148 RMS= 0.48279E-02 Markov E=    -120.428583438617     t=     2003.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32951 E=    -120.341050821618     steps=   88 RMS= 0.66301E-02 Markov E=    -120.428583438617     t=     2003.6
guidesymopt> initial guidesym value for identity orientation=    -19.94032691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22608381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16131553     iterations=    15 aa      1.27596        -1.77405         1.12020    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68614040     iterations=    11 aa     -1.48937        -1.59915        0.969400E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33184456     iterations=    11 aa      1.30938        0.536963E-02    0.263621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56773418     iterations=     7 aa     0.909497        -1.73504       -0.750681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82061911     iterations=    13 aa    -0.185736        -1.05261         1.23119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03447917     iterations=    12 aa    -0.250850        -1.20962        0.188326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68614040     iterations=    14 aa     0.816153        -1.61409        -3.28517    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82061911     iterations=    16 aa      1.33384         1.69170        0.212507    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82061911     iterations=    10 aa     0.877124        -1.14791         2.65447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56773418     iterations=    12 aa      1.18260         2.31669         1.88325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56773418     iterations=    16 aa      1.87118       -0.388854        0.444518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71155223     iterations=    19 aa    -0.338602        0.870378       -0.991631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57815702     iterations=    15 aa    -0.192831        -1.02851        -2.12216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68614040     iterations=    16 aa     -1.07521        0.986165         2.81471    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82061911     iterations=     8 aa     -1.00101         1.09184        -2.72738    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82061911     iterations=    14 aa     -1.09803        0.923888E-01    -1.46198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68614040     iterations=    13 aa     0.782901        0.558798       -0.355009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59794075     iterations=     9 aa     0.917939       -0.519925        -2.16999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21458692     iterations=    12 aa     -1.77868         1.63572        -1.38482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19854646     iterations=     7 aa      2.44532         1.06107       -0.620891E-01
guidesymopt> BEST orientation guidesym value     -20.82061911     for aa      1.333836884         1.691696988        0.2125071002     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3410508     RMS=    0.6630125449E-02
guidesymcheck> mean and sd:         0.4639994244        0.3492832101 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4584588473        0.3570173024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6829773562        2.0531439070       -3.6669047896
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32952 E=    -119.840266455976     steps=   77 RMS= 0.64698E-02 Markov E=    -120.341050821618     t=     2003.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32953 E=    -120.088838822650     steps=   79 RMS= 0.71435E-02 Markov E=    -120.341050821618     t=     2003.7
guidesymopt> initial guidesym value for identity orientation=    -20.04420864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49184261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06529166     iterations=     9 aa      2.19321        -2.29627        0.194803E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56638156     iterations=    10 aa    -0.624412        0.994581         2.60453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20383808     iterations=     5 aa      1.30043       -0.263863        0.544457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35705795     iterations=     9 aa     -2.70404        -1.18622        -1.25775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08255428     iterations=     9 aa     0.510733         2.03610         1.30599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12284797     iterations=    15 aa     0.507601         2.62161        -1.79254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49184261     iterations=     9 aa     0.923992        0.208559         1.53940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08255428     iterations=     8 aa     -1.01161         1.25255        -2.03569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35705795     iterations=     7 aa    -0.396670        0.704020        0.250279E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09104367     iterations=     9 aa     -1.92109       -0.116220       -0.949729    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56638156     iterations=    11 aa     -1.68360        -1.57255        0.357320E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40860992     iterations=    11 aa     0.423913       -0.843350       -0.224881E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56638156     iterations=    11 aa     -2.08714        -1.01041       -0.271136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40860992     iterations=    11 aa      1.22373        0.279880         2.38113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49184261     iterations=    11 aa      2.89905         1.52399        -1.30961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40860992     iterations=    10 aa      2.22796         1.52955        -1.36881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12284797     iterations=    16 aa      1.07883        0.672022         1.19015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05235658     iterations=    10 aa      2.80569        0.969347        0.498948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31960809     iterations=     8 aa    -0.565916         1.04384         1.61700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08257387     iterations=     9 aa     -1.49843        0.295162       -0.202243    
guidesymopt> BEST orientation guidesym value     -20.56638156     for aa     -2.087143293        -1.010407426       -0.2711360578     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0888388     RMS=    0.7143453023E-02
guidesymcheck> mean and sd:         0.4737516413        0.3081152717 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4683443643        0.2824996763 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32954 E=    -119.812644305163     steps=  173 RMS= 0.64899E-02 Markov E=    -120.088838822650     t=     2003.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32955 E=    -119.456857266262     steps=   80 RMS= 0.77305E-02 Markov E=    -120.088838822650     t=     2003.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32956 E=    -119.599930240608     steps=  107 RMS= 0.64419E-02 Markov E=    -120.088838822650     t=     2004.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32957 E=    -120.356152238223     steps=  173 RMS= 0.62649E-02 Markov E=    -120.088838822650     t=     2004.1
guidesymopt> initial guidesym value for identity orientation=    -19.90586271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26428493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52969880     iterations=    13 aa    -0.776584       -0.917651        -2.48518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14387004     iterations=     9 aa     0.469647         2.00812         2.23183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39476954     iterations=    11 aa     0.164510        0.890981         1.26642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92216336     iterations=    11 aa    -0.927632E-02   -0.433359E-01    -1.56568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98281015     iterations=     9 aa     -1.24967       -0.439218        -1.30523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14198479     iterations=    17 aa    -0.745599         1.25482        0.834695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97066589     iterations=    10 aa     -1.78860        0.319554         1.25210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13458640     iterations=     6 aa     -2.61257        0.517171       -0.451548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85654654     iterations=    11 aa     -1.69490         1.33716       -0.891867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05150332     iterations=    13 aa    -0.118206        0.374669        -1.93082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97998192     iterations=    12 aa     -1.11648         1.58543       -0.540835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14387004     iterations=    10 aa     -1.11674         1.37887        -1.09103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88758795     iterations=    12 aa      1.46896       -0.690895        -1.89041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95743583     iterations=    10 aa    -0.870171        -2.89333       -0.129822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07176281     iterations=    17 aa     0.265193        -1.12030       -0.130847    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05150332     iterations=    16 aa    -0.339900       -0.823105E-01     1.04373    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15455927     iterations=    14 aa     -2.38333       -0.668285E-01    -1.30447    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52969880     iterations=     9 aa     -1.62147         1.57773        0.151008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26428493     iterations=    14 aa     0.410400         1.15284       -0.228410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95146813     iterations=    11 aa     -1.93422       -0.117175E-01    0.980571E-01
guidesymopt> BEST orientation guidesym value     -20.52969880     for aa     -1.621465894         1.577725035        0.1510075137     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3561522     RMS=    0.6264875879E-02
guidesymcheck> mean and sd:         0.4635951056        0.3029427306 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4905826428        0.3640238831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0057031966        2.8417115365       -3.3239084174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32958 E=    -119.734705745519     steps=  122 RMS= 0.75197E-02 Markov E=    -120.356152238223     t=     2004.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32959 E=    -120.141199293502     steps=   89 RMS= 0.79732E-02 Markov E=    -120.356152238223     t=     2004.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32960 E=    -120.062212178143     steps=  174 RMS= 0.71957E-02 Markov E=    -120.356152238223     t=     2004.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32961 E=    -120.353955318288     steps=   65 RMS= 0.55404E-02 Markov E=    -120.356152238223     t=     2004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32962 E=    -119.916805999510     steps=   69 RMS= 0.76105E-02 Markov E=    -120.353955318288     t=     2004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32963 E=    -119.863185595367     steps=   70 RMS= 0.72458E-02 Markov E=    -120.353955318288     t=     2004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32964 E=    -120.474009930759     steps=   62 RMS= 0.68738E-02 Markov E=    -120.353955318288     t=     2004.5
guidesymopt> initial guidesym value for identity orientation=    -19.91160822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73180655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11778324     iterations=    19 aa    -0.377611       -0.182306         1.80342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98198901     iterations=     6 aa     0.808498        -1.44782        -1.48102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85428583     iterations=    13 aa    -0.178111        -1.34566       -0.583280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14994622     iterations=    12 aa      2.53858        0.563792E-01     1.13610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49533901     iterations=    14 aa      2.11631       -0.282914        0.608054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31524671     iterations=    16 aa    -0.826212       -0.523477       -0.214525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31524671     iterations=    12 aa      1.86858        -1.96479        -1.43485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25785924     iterations=    13 aa    -0.187691         1.28042        0.694739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98198901     iterations=     9 aa     -1.64409       -0.493939        0.630824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31524671     iterations=     9 aa     -1.86125         2.10588         1.49057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49533901     iterations=    31 aa     -1.03631        0.318989        0.610726    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31524671     iterations=    15 aa      1.42166         1.64286        0.201945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92346015     iterations=    23 aa     0.533303        0.101708       -0.540766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31524671     iterations=     6 aa    -0.985276       -0.218922       -0.848878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14984236     iterations=    25 aa     -1.01674       -0.816659       -0.228758E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31524671     iterations=    14 aa    -0.936633       -0.332341       -0.625211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84466259     iterations=    17 aa      1.73090        0.143590         1.99333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91711302     iterations=     8 aa      2.23372         1.03637        -1.43757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26591462     iterations=    14 aa      2.62955        0.750059         2.20618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98198901     iterations=     7 aa    -0.430420        -2.23638         2.04389    
guidesymopt> BEST orientation guidesym value     -20.73180655     for aa     -2.446505992       -0.3718113555E-02    0.7254758432     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4740099     RMS=    0.6873818374E-02
guidesymcheck> mean and sd:         0.4288601438        0.3073841746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5087020499        1.5087020499       -3.7392032172
guidesymcheck> mean and sd:         0.4386772396        0.3225945755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5431720560        2.3128304535       -3.7856376168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32965 E=    -119.469142877883     steps=   94 RMS= 0.79489E-02 Markov E=    -120.474009930759     t=     2004.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32966 E=    -119.290906841557     steps=  130 RMS= 0.76284E-02 Markov E=    -120.474009930759     t=     2004.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32967 E=    -119.177568235662     steps=  106 RMS= 0.74955E-02 Markov E=    -120.474009930759     t=     2004.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32968 E=    -120.332690050910     steps=  105 RMS= 0.78751E-02 Markov E=    -120.474009930759     t=     2004.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32969 E=    -119.378478362216     steps=  140 RMS= 0.69499E-02 Markov E=    -120.474009930759     t=     2004.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32970 E=    -118.640495098222     steps=  113 RMS= 0.70829E-02 Markov E=    -120.474009930759     t=     2004.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32971 E=    -120.020680223358     steps=  113 RMS= 0.65419E-02 Markov E=    -120.474009930759     t=     2005.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32972 E=    -119.346641869059     steps=  176 RMS= 0.78108E-02 Markov E=    -120.474009930759     t=     2005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32973 E=    -120.474329312667     steps=   71 RMS= 0.46088E-02 Markov E=    -120.474009930759     t=     2005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32974 E=    -120.474219270541     steps=   52 RMS= 0.67633E-02 Markov E=    -120.474329312667     t=     2005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32975 E=    -119.871440077529     steps=   91 RMS= 0.64649E-02 Markov E=    -120.474219270541     t=     2005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32976 E=    -119.870692511429     steps=   83 RMS= 0.56426E-02 Markov E=    -120.474219270541     t=     2005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32977 E=    -120.043274936052     steps=   85 RMS= 0.79042E-02 Markov E=    -120.474219270541     t=     2005.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32978 E=    -119.840348705653     steps=   84 RMS= 0.57434E-02 Markov E=    -120.474219270541     t=     2005.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32979 E=    -120.473905946082     steps=   90 RMS= 0.66114E-02 Markov E=    -120.474219270541     t=     2005.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32980 E=    -120.371739548297     steps=  137 RMS= 0.73619E-02 Markov E=    -120.473905946082     t=     2005.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32981 E=    -120.291058969526     steps=  122 RMS= 0.49566E-02 Markov E=    -120.473905946082     t=     2005.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32982 E=    -120.199266256530     steps=   71 RMS= 0.73567E-02 Markov E=    -120.473905946082     t=     2005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32983 E=    -119.896933780261     steps=   79 RMS= 0.77184E-02 Markov E=    -120.473905946082     t=     2005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32984 E=    -120.489904380893     steps=  147 RMS= 0.76460E-02 Markov E=    -120.473905946082     t=     2005.7
guidesymopt> initial guidesym value for identity orientation=    -19.79695772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60837075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03590806     iterations=    17 aa      2.88503        0.502226        0.338240    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60837075     iterations=    20 aa     0.440859       -0.714441       -0.420045    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60837075     iterations=    10 aa      2.03143         2.02389        -1.26833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02289677     iterations=    11 aa      1.35834       -0.737009       -0.723031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86082300     iterations=     8 aa    -0.383770        0.427106         2.94937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23285708     iterations=    17 aa    -0.576089       -0.786269        0.461443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47859699     iterations=    14 aa     -1.15569       -0.684509E-01     1.25861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20479032     iterations=     6 aa    -0.725292        -1.76815       -0.215609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81252183     iterations=    11 aa      1.26937        0.336687        0.966398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77277583     iterations=    10 aa     -1.65076       -0.158490        -2.75642    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60837075     iterations=    14 aa     -2.46950       -0.190776        0.838680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27687619     iterations=     9 aa     -1.20490        0.629981E-01    -1.22976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20565568     iterations=    16 aa      2.10489       -0.221686        -2.49972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32695757     iterations=    13 aa     0.631455        0.575299        0.802793E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47859699     iterations=    26 aa     -1.04864        -1.07118         2.50074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03947137     iterations=    17 aa    -0.290798       -0.102536         2.59349    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60837075     iterations=    21 aa    -0.480680       -0.961707        -2.29856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51649086     iterations=    10 aa    -0.833812       -0.835289        -2.39901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32695757     iterations=    11 aa     0.945454       -0.123882        -1.54144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47859699     iterations=     8 aa     -1.12634       -0.802720         2.21768    
guidesymopt> BEST orientation guidesym value     -20.60837075     for aa     -2.469503233       -0.1907759868        0.8386804803     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4899044     RMS=    0.7645982678E-02
guidesymcheck> mean and sd:         0.4437678759        0.2950676853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3604722029        1.3604722029       -3.1968367739
guidesymcheck> mean and sd:         0.4505871587        0.3277455306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4872314813        2.2158444350       -3.6412397272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32985 E=    -120.492075974155     steps=   79 RMS= 0.51570E-02 Markov E=    -120.489904380893     t=     2005.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32986 E=    -120.599005040801     steps=   73 RMS= 0.71223E-02 Markov E=    -120.492075974155     t=     2005.8
guidesymopt> initial guidesym value for identity orientation=    -19.73928175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60242144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31852520     iterations=     9 aa     0.864461E-01    -1.24806         1.70023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35419226     iterations=    17 aa     -2.31948         1.45920        -1.22661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42473612     iterations=    14 aa     -2.03546        -2.01371        -1.62806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35419226     iterations=    18 aa    -0.927020        0.879599         2.81305    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60242144     iterations=    15 aa     0.764273       -0.365670        0.707559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42473612     iterations=    11 aa     -1.14010       -0.198654         1.45730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98993678     iterations=    10 aa    -0.996870E-01    0.177726        0.223863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31852520     iterations=     7 aa     -1.17532        0.547824E-01    -1.30158    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60242144     iterations=    13 aa     0.251343       -0.817913       -0.847437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29080581     iterations=     9 aa      1.40746        0.500231        -1.70016    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60242144     iterations=    14 aa     0.584452       -0.587249        0.648253E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98878718     iterations=     8 aa      2.59474         1.51825        0.689520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42473612     iterations=    12 aa    -0.729616        0.752960       -0.296398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35419226     iterations=    13 aa     0.779963        0.389831       -0.706249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29080581     iterations=     8 aa      2.29075       -0.778214         1.79122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31852520     iterations=    16 aa      1.32831         1.58278        0.235570    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60242144     iterations=    12 aa    -0.857779       -0.880136        -2.79218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42473612     iterations=    18 aa      2.00218       -0.692914        0.365572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35419226     iterations=    12 aa     -2.47762        0.637109        -1.03095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98993678     iterations=    12 aa      1.60473        -2.46461        0.532164E-01
guidesymopt> BEST orientation guidesym value     -20.60242144     for aa     0.2513433406       -0.8179134422       -0.8474374633     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5990050     RMS=    0.7122263944E-02
guidesymcheck> mean and sd:         0.4508984244        0.3257248910 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5243502984        1.5243502984       -3.7472992070
       3        1.6259973514        1.6259973514       -3.5415865659
guidesymcheck> suggest replacing atom        3 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32987 E=     -119.4600181772 steps=   74 RMS= 0.77869E-02                               t=     2005.9
guidesymcheck> suggest replacing atom       58 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      32988 E=     -119.3515064785 steps=   61 RMS= 0.61927E-02                               t=     2006.0
guidesymcheck> mean and sd:         0.4514246695        0.3058207998 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32989 E=    -120.148657376475     steps=   88 RMS= 0.67167E-02 Markov E=    -120.599005040801     t=     2006.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32990 E=    -119.593936101171     steps=  137 RMS= 0.72559E-02 Markov E=    -120.599005040801     t=     2006.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32991 E=    -119.310511525007     steps=  145 RMS= 0.74391E-02 Markov E=    -120.599005040801     t=     2006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32992 E=    -120.076676329459     steps=  102 RMS= 0.59610E-02 Markov E=    -120.599005040801     t=     2006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32993 E=    -120.116754609426     steps=   56 RMS= 0.62274E-02 Markov E=    -120.599005040801     t=     2006.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32994 E=    -119.256930489938     steps=   63 RMS= 0.67120E-02 Markov E=    -120.599005040801     t=     2006.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32995 E=    -120.363847824635     steps=  143 RMS= 0.69164E-02 Markov E=    -120.599005040801     t=     2006.4
guidesymopt> initial guidesym value for identity orientation=    -19.81965069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99659399    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75916669     iterations=     8 aa    -0.294901        -2.26755       -0.241154    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.99659399     iterations=     7 aa     0.348717E-01    0.209411        0.865893    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42194206     iterations=    23 aa    -0.962556       -0.755508       -0.307572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95989902     iterations=    18 aa      2.97988        0.347576       -0.474929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07382316     iterations=     8 aa     -1.52641        -1.04977        -2.28499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25006321     iterations=    12 aa    -0.565825         1.96892        -2.02680    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49014664     iterations=    17 aa     -3.22826        -1.09756        -1.47522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07382316     iterations=     8 aa      1.56243       -0.151918         1.64267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25006321     iterations=     5 aa     0.504663        -2.03073        -2.05691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43715456     iterations=    18 aa      2.10721        0.187011       -0.721278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84952650     iterations=    10 aa    -0.839217        0.368464E-01   -0.403737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07382316     iterations=    11 aa      1.11767       -0.836026        0.762163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10603328     iterations=     9 aa    -0.370678        0.106848        0.955192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91100933     iterations=     8 aa     -2.91035        -1.06132        0.457719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10603328     iterations=     9 aa      2.16653        -1.72867        0.470225E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07382316     iterations=     8 aa     -2.12538       -0.170079         1.58295    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10603328     iterations=     9 aa     -1.99945        -2.32723       -0.575023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42194206     iterations=    17 aa      1.52635         1.18321       -0.244112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43715456     iterations=    12 aa      2.14353       -0.925872E-02   -0.829959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38756368     iterations=    19 aa     0.287157E-02    -2.50283        0.666892    
guidesymopt> BEST orientation guidesym value     -20.49014664     for aa     -3.228262564        -1.097557983        -1.475219859     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3638478     RMS=    0.6916400615E-02
guidesymcheck> mean and sd:         0.4960759342        0.3444773932 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5237134049        0.4247300840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.3217024129        3.6622878790       -3.3072141406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32996 E=    -119.947182005448     steps=   77 RMS= 0.77539E-02 Markov E=    -120.363847824635     t=     2006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32997 E=    -118.497152831215     steps=  121 RMS= 0.65026E-02 Markov E=    -120.363847824635     t=     2006.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32998 E=    -119.669163686257     steps=   95 RMS= 0.52611E-02 Markov E=    -120.363847824635     t=     2006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      32999 E=    -119.207585276671     steps=   79 RMS= 0.79973E-02 Markov E=    -120.363847824635     t=     2006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33000 E=    -119.836072332307     steps=   92 RMS= 0.71548E-02 Markov E=    -120.363847824635     t=     2006.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33001 E=    -120.368373852390     steps=   95 RMS= 0.77960E-02 Markov E=    -120.363847824635     t=     2006.7
guidesymopt> initial guidesym value for identity orientation=    -19.84187054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41315745    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41315745     iterations=    15 aa     -1.41018        0.986790        -2.62203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12346554     iterations=    15 aa      1.14602        0.708519        -1.46753    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45905372     iterations=    10 aa      1.92752        -1.05447        0.904930E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41315745     iterations=    20 aa     -1.15386       -0.422090        -1.06683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41315745     iterations=    14 aa      2.26343       -0.851103        -1.53640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20657168     iterations=     6 aa      1.76050        0.843857         2.43659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01737581     iterations=     8 aa     0.917419        -2.27827         1.96977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38097910     iterations=    16 aa     0.800976        0.262627E-01    -1.40468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32976889     iterations=    12 aa     0.237319        -1.09967       -0.945646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41315745     iterations=    11 aa    -0.620572       -0.982637        0.891075E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45905372     iterations=     7 aa    -0.216080         1.01959        -1.43356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98720345     iterations=     7 aa    -0.532966       -0.442757         3.01814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82697273     iterations=     8 aa      1.64853       -0.109997        0.326913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04428430     iterations=     5 aa     -2.18875        0.801931E-01     2.06215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03867755     iterations=    12 aa     -1.57593        0.152642       -0.320516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41315745     iterations=    11 aa    -0.658051       -0.957432        0.203159E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51419737     iterations=    10 aa     0.510316       -0.730477       -0.734707E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96055782     iterations=     6 aa     -2.19748        0.407838        -1.80886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41315745     iterations=    15 aa     -1.40810         1.00330        -2.63392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38097910     iterations=    17 aa     0.773124       -0.848971        -2.98901    
guidesymopt> BEST orientation guidesym value     -20.51419737     for aa     0.5103164603       -0.7304773508       -0.7347074961E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3683739     RMS=    0.7795996583E-02
guidesymcheck> mean and sd:         0.4871358290        0.4387082774 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.1012545177        2.1012545177       -3.8696486223
guidesymcheck> mean and sd:         0.4610457078        0.3639199708 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33002 E=    -120.396991025159     steps=   77 RMS= 0.69152E-02 Markov E=    -120.368373852390     t=     2006.8
guidesymopt> initial guidesym value for identity orientation=    -19.89792348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44300986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15934864     iterations=    14 aa    -0.847661         1.19159        0.866849    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68743989     iterations=    10 aa     0.436729       -0.764878       -0.245520    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68743989     iterations=     9 aa     0.675975       -0.571312        0.409247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10142676     iterations=    11 aa      1.34659       -0.696790        -1.38036    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68743989     iterations=    12 aa    -0.558168       -0.952764        -2.17331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10228794     iterations=    12 aa     0.152504E-01     2.59190        0.207214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50933464     iterations=    18 aa      1.31525        -1.80328       -0.416779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26544758     iterations=    13 aa     -1.84017       -0.970921        0.730407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15851213     iterations=    14 aa     -2.18322        0.634565       -0.471356E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93701229     iterations=    11 aa     -2.26806        -1.22520        -1.45228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07875502     iterations=     7 aa      1.23991        -1.12758        -2.45809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03842602     iterations=    12 aa     0.501366        -1.76483       -0.931091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83620230     iterations=    13 aa    -0.606038        0.824736        -2.09519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53313892     iterations=    20 aa    -0.929961        -2.17116        0.263536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15851213     iterations=     8 aa     0.875358       -0.117064E-01    0.420739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10228794     iterations=     9 aa    -0.156682       -0.541644        0.768202E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68743989     iterations=     9 aa      2.78495         1.21913        -1.38812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53313892     iterations=     7 aa    -0.958592        -2.15701        0.250434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50933464     iterations=     8 aa     -1.50747        -2.36243        -1.42604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22203957     iterations=    14 aa     -1.62164       -0.907260        -2.30615    
guidesymopt> BEST orientation guidesym value     -20.68743989     for aa     0.6759748924       -0.5713121820        0.4092466937     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3969910     RMS=    0.6915189062E-02
guidesymcheck> mean and sd:         0.4609877445        0.4051639003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.0513107858        2.0513107858       -3.6474864823
guidesymcheck> mean and sd:         0.4476005812        0.4056628884 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.7880812848        3.0236852708       -3.6516206190
      58        1.9800856912        4.0313964770       -3.6474864823
guidesymcheck> suggest replacing atom       58 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33003 E=     -119.2380659211 steps=  104 RMS= 0.77401E-02                               t=     2006.9
guidesymcheck> suggest replacing atom        3 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33004 E=     -118.7736452427 steps=   55 RMS= 0.70918E-02                               t=     2006.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33005 E=    -118.101787533884     steps=  119 RMS= 0.75578E-02 Markov E=    -120.396991025159     t=     2007.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33006 E=    -120.191189162684     steps=   83 RMS= 0.64074E-02 Markov E=    -120.396991025159     t=     2007.0
guidesymopt> initial guidesym value for identity orientation=    -20.01149008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42492895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08630576     iterations=    14 aa     0.703769E-01   -0.302583        -1.04162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05003012     iterations=    10 aa     0.380931        -1.03960        -2.14596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08630576     iterations=    17 aa      2.19119         2.18982       -0.462698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06168742     iterations=     9 aa     0.441464         1.60032       -0.546711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29812090     iterations=    10 aa      2.30615         1.99717        0.309888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38084155     iterations=     8 aa      1.19252         1.62097        0.339710    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52566633     iterations=    11 aa     -1.08574       -0.168118         1.29824    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52566633     iterations=    14 aa     0.551559         1.29138        -2.49700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18386926     iterations=    11 aa     -1.35062        -1.34404        -1.01568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42492895     iterations=    12 aa     0.989677E-01     2.03325        0.896046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29812090     iterations=     9 aa    -0.229674       -0.796426E-01     1.66230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01160855     iterations=    10 aa    -0.802925E-01   -0.381414        0.374408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08630576     iterations=    10 aa     -2.78309        -1.13821        0.419714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29812090     iterations=    21 aa      2.39953         1.86812        0.302481    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59596004     iterations=    12 aa     -1.88505        -1.46094       -0.140442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52566633     iterations=    10 aa    -0.277121        -2.41463        -1.21658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98713604     iterations=     7 aa      1.66592       -0.499360        -1.50366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29812090     iterations=     6 aa    -0.224443       -0.127125         2.02340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18386926     iterations=     8 aa     -2.46371        0.241565        -1.99728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21560715     iterations=    15 aa     -2.22524        -1.58869       -0.165515    
guidesymopt> BEST orientation guidesym value     -20.59596004     for aa     -1.885051407        -1.460940889       -0.1404421799     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1911892     RMS=    0.6407435752E-02
guidesymcheck> mean and sd:         0.4500538929        0.2902508876 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4777407143        0.3776430719 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.3538627006        3.0550900809       -3.3250992257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33007 E=    -119.899293486899     steps=   66 RMS= 0.66687E-02 Markov E=    -120.191189162684     t=     2007.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33008 E=    -120.118966110970     steps=  120 RMS= 0.63270E-02 Markov E=    -120.191189162684     t=     2007.2
guidesymopt> initial guidesym value for identity orientation=    -20.05226168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49654721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45347419     iterations=     6 aa    -0.801490       -0.878233        0.347930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97092193     iterations=    20 aa    -0.502751E-01    0.877754         1.64512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68876238     iterations=    14 aa    -0.619152        0.902754       -0.819040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68876238     iterations=    12 aa    -0.417924         1.05987        -1.22150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13740394     iterations=     8 aa     -1.39054         1.31580        -1.62943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31391871     iterations=    15 aa      1.53272        0.371610        0.188025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18019033     iterations=    10 aa    -0.102558        0.185314         2.02779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45347419     iterations=     9 aa    -0.962519       -0.686147       -0.248430E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97092193     iterations=    13 aa    -0.559352        -2.37235        0.548714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32826091     iterations=    10 aa     -1.20089        -1.54715       -0.621655    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97092193     iterations=    21 aa      1.44222        -2.36585         1.10867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14521893     iterations=     7 aa     -1.26111        -2.47322        0.327151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13830268     iterations=    14 aa    -0.723665         1.50178        0.721836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86148272     iterations=    16 aa     0.984865        0.402648E-01     1.74380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27266595     iterations=    10 aa     0.241303        -1.49077        -2.44317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86148272     iterations=     9 aa    -0.977924       -0.828160        -2.81257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47011489     iterations=    13 aa      2.92715        0.123078        0.198683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68876238     iterations=    12 aa      2.12142       -0.151371        0.535950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86148272     iterations=    14 aa     -2.35425        0.452691        0.708490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17760706     iterations=    12 aa    -0.271890        -1.75015       -0.243561    
guidesymopt> BEST orientation guidesym value     -20.97092193     for aa    -0.5027506876E-01    0.8777537713         1.645117939     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1189661     RMS=    0.6326998191E-02
guidesymcheck> mean and sd:         0.4434314826        0.3990387608 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2954303903        2.2954303903       -3.3021086563
guidesymcheck> mean and sd:         0.4402894107        0.3578602247 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33009 E=    -120.127070419590     steps=   89 RMS= 0.71217E-02 Markov E=    -120.118966110970     t=     2007.3
guidesymopt> initial guidesym value for identity orientation=    -19.95081167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45340880    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22002419     iterations=     7 aa      1.37393        0.757302        0.369141    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92684063     iterations=    13 aa    -0.297652        0.366505        -2.02620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92244564     iterations=     7 aa     -1.83191         2.12362       -0.114598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18328217     iterations=     9 aa     0.781702E-01    0.239827        -2.30128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18328217     iterations=    23 aa      2.32461        -1.80339        0.208585E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83642384     iterations=     7 aa     -1.52451       -0.307612        -2.56427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14792490     iterations=    16 aa     0.840966        0.982803       -0.690537    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58651538     iterations=    18 aa     0.976358         1.07001         2.39628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55389509     iterations=     9 aa     0.162777        -1.18438         1.28727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18328217     iterations=    17 aa      2.96249       -0.279488        0.177370    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58651538     iterations=     9 aa     -1.95629        -1.38881         1.30235    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58651538     iterations=    18 aa     -2.15902       -0.337884        0.830328    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85888482     iterations=     6 aa     -2.40394       -0.248699       -0.571994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14792490     iterations=     9 aa     0.919192        -1.80187         1.03876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28942312     iterations=     8 aa    -0.813600         2.21238        -1.53543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12893733     iterations=    12 aa    -0.344258       -0.719746       -0.277720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43052107     iterations=    10 aa    -0.809747       -0.509810       -0.587805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55389509     iterations=    10 aa    -0.545718       -0.959034        0.124968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03841770     iterations=    14 aa    -0.346434        -1.66025       -0.501659E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28942312     iterations=     8 aa    -0.578872        -2.27646         1.52434    
guidesymopt> BEST orientation guidesym value     -20.85888482     for aa     -2.403936282       -0.2486993355       -0.5719938739     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1270704     RMS=    0.7121684589E-02
guidesymcheck> mean and sd:         0.4435111038        0.3843909624 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4685290586        0.4492047566 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       8        1.8163053177        2.6110126451       -2.8366815832
      53        2.0084144043        3.5549282626       -3.5127381824
      25        2.1417738179        2.8260069635       -3.8324123023
guidesymcheck> suggest replacing atom       25 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33010 E=     -119.2996952473 steps=   47 RMS= 0.63304E-02                               t=     2007.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33011 E=     -119.8120268628 steps=  100 RMS= 0.68431E-02                               t=     2007.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33012 E=    -120.188787745504     steps=   67 RMS= 0.55304E-02 Markov E=    -120.127070419590     t=     2007.4
guidesymopt> initial guidesym value for identity orientation=    -20.10889465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55994550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48342178     iterations=    16 aa     -1.32716        0.149583        -1.40416    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55994550     iterations=    13 aa      2.28105        -1.44326        -1.57020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48342178     iterations=     5 aa     -1.22130         1.16999        -2.43610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72809036     iterations=    12 aa     -1.13560       -0.864355        -2.83595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81094633     iterations=    10 aa      2.21382       -0.796852       -0.387977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12435499     iterations=     8 aa      1.18655        0.616163        -1.46266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42998110     iterations=     9 aa     -1.49707        -1.91822         2.10267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18821399     iterations=     9 aa     -1.33646        -1.11361        -1.64429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55994550     iterations=    18 aa     0.470364         2.06441        0.432594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65890157     iterations=     7 aa     0.880046       -0.629187        -2.46099    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72809036     iterations=    17 aa     -2.30882        0.359837        0.798815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50156662     iterations=    20 aa    -0.804250         1.82913       -0.332302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12435499     iterations=     9 aa      1.51538        0.130740        -2.10263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30816048     iterations=     8 aa    -0.330678         1.53169       -0.918145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48342178     iterations=    13 aa     0.127921         2.08593         1.04453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16670618     iterations=     9 aa      2.42068        0.121467         1.84537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33499545     iterations=    13 aa     0.579557       -0.974050       -0.778085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48342178     iterations=    12 aa    -0.491823        -1.14748        0.812604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52165397     iterations=    10 aa      1.00601        0.984840        -2.72265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22335973     iterations=    15 aa      1.84992         1.78603       -0.128357    
guidesymopt> BEST orientation guidesym value     -20.72809036     for aa     -1.135598032       -0.8643548962        -2.835947226     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1887877     RMS=    0.5530399691E-02
guidesymcheck> mean and sd:         0.5014842475        0.3881864568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8423000866        1.8423000866       -3.6013448636
guidesymcheck> mean and sd:         0.4880958427        0.3566934788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5703920494        2.0809079425       -3.8846631074
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33013 E=    -120.156793473462     steps=   88 RMS= 0.70537E-02 Markov E=    -120.188787745504     t=     2007.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33014 E=    -119.110945146554     steps=   77 RMS= 0.66402E-02 Markov E=    -120.188787745504     t=     2007.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33015 E=    -119.645029806534     steps=   72 RMS= 0.72469E-02 Markov E=    -120.188787745504     t=     2007.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33016 E=    -120.679776844564     steps=   52 RMS= 0.53654E-02 Markov E=    -120.188787745504     t=     2007.6
guidesymopt> initial guidesym value for identity orientation=    -20.25305313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71358094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16308956     iterations=    21 aa      1.13352        -1.27936        -1.82067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33119537     iterations=     7 aa     -2.02874         1.27216        0.992351    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71358094     iterations=    17 aa     0.780494         1.92109        0.211793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63942901     iterations=     6 aa     -1.08432        0.183338         1.22116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55768606     iterations=    12 aa      1.65371        0.997126       -0.169248    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81033953     iterations=     9 aa     0.945863       -0.337992        -1.98196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55768606     iterations=    12 aa     0.278415        -1.43194         1.86560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71358094     iterations=    24 aa    -0.468212       -0.969612        0.195292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71358094     iterations=    17 aa    -0.505357       -0.949480        0.124525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55768606     iterations=    23 aa      1.61683         1.05269       -0.123083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50661265     iterations=    28 aa      3.01826       -0.430749        0.752182E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81033953     iterations=    19 aa     -1.92445        -1.28007       -0.136637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50661265     iterations=    14 aa     0.621235E-02    0.123111        -1.97153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36359255     iterations=    13 aa     0.167431        -3.10256       -0.541054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16308956     iterations=    11 aa     -1.41066        -1.04357        0.501250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45746959     iterations=    14 aa    -0.863083       -0.860868         2.03689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33119537     iterations=    11 aa      2.76254        0.268068        -1.42800    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81456580     iterations=    19 aa     0.782400       -0.501592        0.528820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24388762     iterations=    10 aa     -1.31982         1.28952        -1.10966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16308956     iterations=     9 aa      1.15311        -1.24431        -1.78808    
guidesymopt> BEST orientation guidesym value     -20.81456580     for aa     0.7823996343       -0.5015918831        0.5288203436     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6797768     RMS=    0.5365359942E-02
guidesymcheck> mean and sd:         0.5081938046        0.4457526228 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.9940172820        1.9940172820       -3.7288599347
      22        2.2951391144        2.2951391144       -3.6001731933
guidesymcheck> suggest replacing atom       22 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33017 E=     -119.3989322044 steps=   89 RMS= 0.63807E-02                               t=     2007.7
guidesymcheck> suggest replacing atom       42 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33018 E=     -119.9212793526 steps=   76 RMS= 0.66281E-02                               t=     2007.7
guidesymcheck> mean and sd:         0.4882624893        0.3957354133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1725347382        2.1819531235       -3.3994137611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33019 E=    -120.423676300974     steps=   95 RMS= 0.72731E-02 Markov E=    -120.679776844564     t=     2007.8
guidesymopt> initial guidesym value for identity orientation=    -20.43190169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55681977    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11328976     iterations=    12 aa     0.300339       -0.935887       -0.796008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40792290     iterations=    14 aa     0.817141        -1.31255        -1.89727    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11328976     iterations=    13 aa     -1.79702         1.26477        0.242290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41882678     iterations=    13 aa    -0.312667        0.303952        -1.25007    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11328976     iterations=    11 aa    -0.525749        -1.08271        -2.16483    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11328976     iterations=    18 aa      1.11991        0.340248         2.04033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71486757     iterations=    11 aa     -1.17720       -0.759358       -0.977406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21554846     iterations=     7 aa     -2.10943       -0.149918         1.99006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41882678     iterations=    10 aa      2.66448       -0.617497       -0.512767E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71844951     iterations=    10 aa     0.346281         2.27229        0.652953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77831320     iterations=    11 aa     -1.07196        0.266629         1.12492    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11328976     iterations=    12 aa      1.08055        0.647353E-01     1.62397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55094230     iterations=    11 aa     0.549527E-01    0.674679         1.29993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55681977     iterations=    13 aa     -1.35699        -2.86063       -0.149711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41609138     iterations=    10 aa    -0.749088        -1.77077        0.542115    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11328976     iterations=    10 aa      2.81840         1.25353        -1.51204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71486757     iterations=    10 aa    -0.457442        -1.25322        0.113233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55681977     iterations=    14 aa    -0.990208E-01   -0.875957E-03    0.324636    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11328976     iterations=    13 aa     -1.51530         1.57725        0.256921E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56536008     iterations=    11 aa     0.983396        -1.29814         2.28388    
guidesymopt> BEST orientation guidesym value     -21.11328976     for aa    -0.5257493339        -1.082710352        -2.164830083     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4236763     RMS=    0.7273053466E-02
guidesymcheck> mean and sd:         0.4462916126        0.3410677321 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5168937125        1.5168937125       -3.3092458717
guidesymcheck> mean and sd:         0.4289374548        0.3348818669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6361292238        2.2565181603       -3.3988687992
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33020 E=    -120.466276168924     steps=   60 RMS= 0.54564E-02 Markov E=    -120.423676300974     t=     2007.9
guidesymopt> initial guidesym value for identity orientation=    -20.34014424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74281229    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74281229     iterations=    10 aa     0.348942        -1.20223         1.92273    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77998415     iterations=    20 aa     0.216308         1.07735        -1.89589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41997711     iterations=     8 aa     -1.30550        -1.61068         1.43369    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77998415     iterations=    15 aa    -0.390177        -2.41547        -1.02329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46806861     iterations=    12 aa    -0.810977E-01    0.381307        -2.79960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74281229     iterations=    11 aa    -0.970306       -0.431620       -0.648304    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98980621     iterations=    18 aa     0.850644        0.314052       -0.649985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37730190     iterations=    14 aa      1.70134         2.38310       -0.113070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69502279     iterations=    10 aa     -1.31986         1.66822         1.47208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44749437     iterations=     8 aa    -0.892478E-01   -0.910006E-01     1.74545    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98980621     iterations=    20 aa     -2.06975         1.75785        -1.27675    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98980621     iterations=    13 aa     0.961004       -0.723030        -2.46062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74281229     iterations=    16 aa     -1.09660         1.10854        -2.71961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46806861     iterations=    13 aa    -0.269602       -0.490613E-01    0.257250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74281229     iterations=    10 aa     -1.09794       -0.155071        -1.14846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46806861     iterations=    12 aa      2.65074         1.13114        0.136899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14566460     iterations=    11 aa     0.370496E-01    -1.28269        0.389906E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77998415     iterations=    19 aa      1.08083        -1.96437       -0.365320    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12264999     iterations=    10 aa      2.20062        0.884547        0.245427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37730190     iterations=    17 aa     0.220301       -0.179430         2.30477    
guidesymopt> BEST orientation guidesym value     -20.98980621     for aa     0.8506436820        0.3140519716       -0.6499850510     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4662762     RMS=    0.5456427559E-02
guidesymcheck> mean and sd:         0.4189038504        0.3076180001 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644918397        0.3695271650 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6025971627        1.8794597141       -3.5398626783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33021 E=    -119.605735847671     steps=  102 RMS= 0.63205E-02 Markov E=    -120.466276168924     t=     2008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33022 E=    -119.996878668957     steps=   83 RMS= 0.70803E-02 Markov E=    -120.466276168924     t=     2008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33023 E=    -120.467189519728     steps=   58 RMS= 0.66706E-02 Markov E=    -120.466276168924     t=     2008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33024 E=    -120.440649746657     steps=   82 RMS= 0.79855E-02 Markov E=    -120.467189519728     t=     2008.1
guidesymopt> initial guidesym value for identity orientation=    -20.37117207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65152893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23817121     iterations=    12 aa     -1.69699        -1.48378        0.422244E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19440671     iterations=     7 aa      1.90863         1.43374       -0.646535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49408936     iterations=     8 aa      1.09198        -1.68390        0.678067    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23817121     iterations=    17 aa     -2.20521       -0.638477       -0.457572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44547030     iterations=     8 aa     0.445222        0.315388        -2.68426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78893965     iterations=    17 aa    -0.966438        0.726559E-01     1.17225    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77234754     iterations=    17 aa     -1.95850        -1.87233        -1.50788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13415404     iterations=    14 aa    -0.765618         2.09321       -0.397134    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13415404     iterations=     9 aa     -1.07648         1.92888       -0.222572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64294288     iterations=     9 aa      1.97459       -0.259400        -2.13229    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23817121     iterations=    20 aa     0.712902        0.529785       -0.140824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82733621     iterations=    10 aa     -1.98048        0.209212         1.10051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50794265     iterations=    10 aa      2.86057        0.997127       -0.200165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22049427     iterations=     8 aa     -1.05946         1.61400        0.785902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77234754     iterations=    16 aa    -0.428784        0.936400       -0.531529    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50759304     iterations=    15 aa     0.954552         1.31143         1.53382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77234754     iterations=    11 aa     -1.19040       -0.753226         2.49800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58420769     iterations=     8 aa    -0.729496         1.28171       -0.933022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78893965     iterations=    11 aa     0.280951         1.07865        -2.05009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25260697     iterations=    10 aa     -2.54589         1.16843        0.159568    
guidesymopt> BEST orientation guidesym value     -21.23817121     for aa     0.7129024286        0.5297853551       -0.1408235278     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4406497     RMS=    0.7985510165E-02
guidesymcheck> mean and sd:         0.3924443771        0.2940067657 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4413473888        0.3504485444 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33025 E=    -120.098790230904     steps=  103 RMS= 0.71350E-02 Markov E=    -120.440649746657     t=     2008.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33026 E=    -119.414413589430     steps=  126 RMS= 0.65667E-02 Markov E=    -120.440649746657     t=     2008.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33027 E=    -119.609948873423     steps=   72 RMS= 0.70830E-02 Markov E=    -120.440649746657     t=     2008.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33028 E=    -119.335486862061     steps=  155 RMS= 0.76159E-02 Markov E=    -120.440649746657     t=     2008.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33029 E=    -120.094147665156     steps=  108 RMS= 0.70841E-02 Markov E=    -120.440649746657     t=     2008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33030 E=    -119.866686086879     steps=  173 RMS= 0.55188E-02 Markov E=    -120.440649746657     t=     2008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33031 E=    -120.440531366085     steps=   69 RMS= 0.68301E-02 Markov E=    -120.440649746657     t=     2008.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33032 E=    -118.902977577037     steps=  172 RMS= 0.75588E-02 Markov E=    -120.440531366085     t=     2008.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33033 E=    -119.428784127476     steps=   70 RMS= 0.76942E-02 Markov E=    -120.440531366085     t=     2008.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33034 E=    -118.789351403463     steps=   90 RMS= 0.63152E-02 Markov E=    -120.440531366085     t=     2008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33035 E=    -120.440686302105     steps=   60 RMS= 0.70756E-02 Markov E=    -120.440531366085     t=     2008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33036 E=    -120.473167296205     steps=   97 RMS= 0.75090E-02 Markov E=    -120.440686302105     t=     2008.9
guidesymopt> initial guidesym value for identity orientation=    -20.31902976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59070330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06723165     iterations=    17 aa     0.759213E-01    -1.00657        -1.17257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59070330     iterations=    10 aa     0.655693         2.04339        0.572730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57678096     iterations=    10 aa    -0.957061E-01    -1.27754        0.940934    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06723165     iterations=    10 aa    -0.121636         2.29093       -0.719885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47268915     iterations=    10 aa    -0.933297E-01     2.99442        0.920452E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06723165     iterations=    11 aa     -2.36775       -0.163938E-01    0.923187    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18296415     iterations=     9 aa     -2.34733       -0.156536       -0.670724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35227748     iterations=    12 aa     -1.32579        0.423793       -0.681019    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18296415     iterations=    11 aa    -0.910145E-02    0.996072         1.60531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59095642     iterations=    17 aa    -0.823057       -0.721040        0.600400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06723165     iterations=    12 aa     0.197807       -0.966303       -0.941080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58087653     iterations=    15 aa     -1.00622       -0.563022        -2.94462    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18296415     iterations=    21 aa    -0.183631        -2.38846        0.795841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27072316     iterations=    11 aa    -0.568368       -0.851670         2.30497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59095642     iterations=    13 aa    -0.481127        -1.07515         1.36617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45110491     iterations=     7 aa    -0.913920        -1.82410       -0.661248    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18296415     iterations=    16 aa     -1.93521         2.02995        -1.32373    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18296415     iterations=    14 aa    -0.986414        -2.07383        0.435021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58087653     iterations=    17 aa     -2.39256        0.761444        0.663914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53800441     iterations=     9 aa      2.01757       -0.365687        -2.18975    
guidesymopt> BEST orientation guidesym value     -21.18296415     for aa    -0.1836309930        -2.388458889        0.7958409525     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4731673     RMS=    0.7509042513E-02
guidesymcheck> mean and sd:         0.4411991676        0.3461142412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4009766733        0.2974310553 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33037 E=    -120.226125784476     steps=  108 RMS= 0.63353E-02 Markov E=    -120.473167296205     t=     2009.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33038 E=    -120.459383731276     steps=   51 RMS= 0.79272E-02 Markov E=    -120.473167296205     t=     2009.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.34785381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70044342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67057389     iterations=     9 aa     0.788437       -0.254331         1.40445    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26638190     iterations=     9 aa     -1.80648         2.21912        -1.35431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62739939     iterations=    15 aa    -0.967291         1.97654         1.39237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35794977     iterations=     9 aa    -0.691536       -0.430775         1.96289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70044342     iterations=    12 aa     0.734263         2.00095        0.528168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46303564     iterations=     7 aa     0.549465         1.42694         1.54143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57121399     iterations=     9 aa      1.16337        0.191165        -1.55882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02177353     iterations=     7 aa    -0.510114E-01     2.31854       -0.719822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22330662     iterations=     9 aa     0.932567       -0.103656        0.414359E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62739939     iterations=    10 aa     -1.74915         1.70388         1.72284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59438843     iterations=     8 aa     0.565493        -1.43835        -2.03814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51015980     iterations=    14 aa    -0.895852E-01   -0.133387       -0.384510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50445804     iterations=    12 aa    -0.214568       -0.168130        0.926452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38256556     iterations=     6 aa     0.446605E-01    0.394706        -1.02021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55225111     iterations=    11 aa     0.200450E-01    -2.02370        -2.33717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59438843     iterations=     9 aa     -1.76688        0.839146       -0.612919    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26638190     iterations=     9 aa    -0.146905        -2.39614        0.813868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49473199     iterations=    11 aa    -0.711982        -1.98968        -1.68092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22330662     iterations=     9 aa     -2.20240       -0.256335        0.276897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46303564     iterations=    11 aa    -0.563895        -1.97139         1.39230    
guidesymopt> BEST orientation guidesym value     -21.26638190     for aa    -0.1469046697        -2.396141801        0.8138679887     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4593837     RMS=    0.7927246442E-02
guidesymcheck> mean and sd:         0.4188259926        0.3216139588 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3945654747        0.2972263297 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33039 E=    -119.461521810779     steps=  102 RMS= 0.64004E-02 Markov E=    -120.459383731276     t=     2009.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33040 E=    -120.415050445122     steps=   96 RMS= 0.77419E-02 Markov E=    -120.459383731276     t=     2009.1
guidesymopt> initial guidesym value for identity orientation=    -20.08560662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52321723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27120286     iterations=     8 aa     -1.87471        0.629767        0.291655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17338088     iterations=     8 aa      1.18733       -0.952039       -0.855441    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56600070     iterations=    12 aa    -0.325008         2.18305       -0.595065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52321723     iterations=    12 aa    -0.930658       -0.535190       -0.482256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45193881     iterations=    17 aa    -0.743987        -2.29059        -1.14987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22233279     iterations=     7 aa     -1.21537        -1.82976        -1.74337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45193881     iterations=    34 aa      1.54865        0.837875        -3.11810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19524995     iterations=     9 aa      1.24456        -1.57559        0.731919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18503893     iterations=     7 aa     -1.69133       -0.736997        -1.31739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20269928     iterations=     8 aa    -0.199687        0.312180        -1.69200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11035744     iterations=    10 aa      2.00034       -0.811468E-02   -0.212558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19524995     iterations=     7 aa     -2.26026       -0.794439        -1.60820    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56600070     iterations=    25 aa     0.542108       -0.837318       -0.168411    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56600070     iterations=    18 aa      1.05683         2.20119        -1.19181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05256294     iterations=     9 aa      1.74949        -1.33349        0.640220    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56600070     iterations=     7 aa      1.20094        0.755681         2.59480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17673187     iterations=    12 aa     -1.91357       -0.581767        0.331312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52321723     iterations=    14 aa      1.98997        0.739660       -0.522975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48378124     iterations=    12 aa    -0.932290        -2.09014        0.563884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20269928     iterations=     7 aa      2.02182        -2.03064       -0.282807    
guidesymopt> BEST orientation guidesym value     -20.56600070     for aa      1.200939306        0.7556814453         2.594797536     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4150504     RMS=    0.7741866316E-02
guidesymcheck> mean and sd:         0.4837776874        0.3492675881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6598597848        1.6598597848       -3.5438341537
guidesymcheck> mean and sd:         0.5042074708        0.4321094040 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.4856983751        4.1455581599       -3.5438341537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33041 E=    -119.643081926606     steps=  167 RMS= 0.47622E-02 Markov E=    -120.415050445122     t=     2009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33042 E=    -118.818317004708     steps=   70 RMS= 0.55446E-02 Markov E=    -120.415050445122     t=     2009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33043 E=    -119.987594657708     steps=  144 RMS= 0.69851E-02 Markov E=    -120.415050445122     t=     2009.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33044 E=    -118.733801974071     steps=  118 RMS= 0.73166E-02 Markov E=    -120.415050445122     t=     2009.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33045 E=    -119.531137859372     steps=  138 RMS= 0.67019E-02 Markov E=    -120.415050445122     t=     2009.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33046 E=    -120.544052359723     steps=   96 RMS= 0.64207E-02 Markov E=    -120.415050445122     t=     2009.6
guidesymopt> initial guidesym value for identity orientation=    -20.09942408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47001174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12870097     iterations=    18 aa     0.525598        -1.88650        0.202924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45020244     iterations=    10 aa     0.993127       -0.707199        -2.34659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20116688     iterations=    14 aa    -0.139697       -0.399422         2.32980    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58393884     iterations=    20 aa     -1.38013        -2.11220        -1.46070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49070653     iterations=    14 aa     0.646469       -0.881313       -0.394937    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66444195     iterations=    15 aa    -0.182141        -1.09412        -1.50909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08753491     iterations=    13 aa     -1.88482         1.03074         1.81683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12870097     iterations=    12 aa    -0.274518         1.15898        0.201823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90657264     iterations=     7 aa    -0.549513       -0.563717E-01     2.68797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20116688     iterations=    12 aa      1.11167        -2.78487       -0.477048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47001174     iterations=    10 aa      1.37082         1.53766        0.107205    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66444195     iterations=    10 aa     -1.11175       -0.952399        -2.69481    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66444195     iterations=    18 aa     0.404592         2.27686       -0.935983    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66444195     iterations=    23 aa     0.514823       -0.853623       -0.225494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47001174     iterations=    14 aa      1.98700        0.680418       -0.522410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78856239     iterations=     6 aa    -0.387017       -0.183471        -2.00811    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66444195     iterations=     7 aa      1.03180       -0.261045         1.19799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33241664     iterations=    10 aa     0.868597        -1.27209         1.99813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47001174     iterations=    26 aa      1.89713        -1.86211        -1.59828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20116688     iterations=     6 aa      2.30608         1.67584        0.259085    
guidesymopt> BEST orientation guidesym value     -20.66444195     for aa      1.031796848       -0.2610447976         1.197989280     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5440524     RMS=    0.6420681622E-02
guidesymcheck> mean and sd:         0.4730772740        0.3672856432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6020517631        1.6020517631       -3.5573831483
guidesymcheck> mean and sd:         0.5112359444        0.4321548282 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8588013133        3.0204459349       -3.5877044045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33047 E=    -119.402375037152     steps=   98 RMS= 0.62743E-02 Markov E=    -120.544052359723     t=     2009.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33048 E=    -119.151117396272     steps=  127 RMS= 0.72545E-02 Markov E=    -120.544052359723     t=     2009.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33049 E=    -119.713969906153     steps=   69 RMS= 0.77025E-02 Markov E=    -120.544052359723     t=     2009.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33050 E=    -119.044309355817     steps=  193 RMS= 0.62076E-02 Markov E=    -120.544052359723     t=     2009.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33051 E=    -120.543408634819     steps=   53 RMS= 0.71519E-02 Markov E=    -120.544052359723     t=     2010.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33052 E=    -120.106193224018     steps=  137 RMS= 0.77097E-02 Markov E=    -120.543408634819     t=     2010.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33053 E=    -118.830036688111     steps=   69 RMS= 0.67671E-02 Markov E=    -120.543408634819     t=     2010.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33054 E=    -120.006427812618     steps=   73 RMS= 0.72473E-02 Markov E=    -120.543408634819     t=     2010.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33055 E=    -120.065852446595     steps=  102 RMS= 0.65367E-02 Markov E=    -120.543408634819     t=     2010.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33056 E=    -119.193983387861     steps=  156 RMS= 0.67165E-02 Markov E=    -120.543408634819     t=     2010.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33057 E=    -120.286224606142     steps=  103 RMS= 0.79000E-02 Markov E=    -120.543408634819     t=     2010.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33058 E=    -118.806859085734     steps=  106 RMS= 0.73090E-02 Markov E=    -120.543408634819     t=     2010.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33059 E=    -120.543313821885     steps=   76 RMS= 0.58891E-02 Markov E=    -120.543408634819     t=     2010.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33060 E=    -119.843915772970     steps=   64 RMS= 0.66477E-02 Markov E=    -120.543313821885     t=     2010.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33061 E=    -119.976781104877     steps=   96 RMS= 0.75307E-02 Markov E=    -120.543313821885     t=     2010.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33062 E=    -118.891376872902     steps=   65 RMS= 0.68542E-02 Markov E=    -120.543313821885     t=     2010.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33063 E=    -120.233467983962     steps=   58 RMS= 0.77546E-02 Markov E=    -120.543313821885     t=     2010.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33064 E=    -120.030218714142     steps=  129 RMS= 0.77188E-02 Markov E=    -120.543313821885     t=     2010.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33065 E=    -119.843940569723     steps=   99 RMS= 0.77958E-02 Markov E=    -120.543313821885     t=     2010.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33066 E=    -120.171977225515     steps=  106 RMS= 0.54249E-02 Markov E=    -120.543313821885     t=     2010.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33067 E=    -119.149343590901     steps=  144 RMS= 0.63272E-02 Markov E=    -120.543313821885     t=     2010.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33068 E=    -120.107068606895     steps=  115 RMS= 0.75812E-02 Markov E=    -120.543313821885     t=     2011.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33069 E=    -120.555539854522     steps=   72 RMS= 0.72347E-02 Markov E=    -120.543313821885     t=     2011.0
guidesymopt> initial guidesym value for identity orientation=    -20.28128953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66731181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52935925     iterations=    13 aa      1.68501         1.31528       -0.274149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08583937     iterations=    11 aa     -2.68005        -1.00787        0.563514E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06470250     iterations=    10 aa    -0.729565         2.02682         1.75486    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09881924     iterations=     8 aa    -0.455948        0.869877        0.700633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37927245     iterations=    14 aa     -1.41319         1.25935       -0.451574    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39860649     iterations=    14 aa     -1.50019        0.623569       -0.660559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99171941     iterations=    14 aa      1.29844         2.19584        0.810631    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66731181     iterations=    12 aa    -0.322199        0.823796       -0.925967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61304478     iterations=    11 aa      2.56928         1.56465        -1.72042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12906569     iterations=     7 aa      1.42834        0.557458        -2.16993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24898943     iterations=    11 aa      1.10113        0.717047        0.876499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13593704     iterations=     5 aa    -0.378021        0.954979        0.252014E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58389781     iterations=     9 aa     0.596436        -2.09866       -0.586927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01175716     iterations=     7 aa      1.75524       -0.812502E-01     2.01100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46997089     iterations=    14 aa     -1.07701        -1.96120        0.460285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12906569     iterations=    15 aa     -1.21846        0.659049         1.71999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24898943     iterations=    12 aa     0.478325        -1.60063        -2.22459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09881924     iterations=     9 aa    -0.785719        0.694026         1.36515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22450042     iterations=    11 aa    -0.325048E-01    0.478209        -2.87004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14566974     iterations=     8 aa      1.40289        0.903488        -1.88416    
guidesymopt> BEST orientation guidesym value     -20.66731181     for aa      2.339286851       -0.3231119241        0.5742719536     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5555399     RMS=    0.7234724609E-02
guidesymcheck> mean and sd:         0.4785157854        0.3599903417 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6578358117        1.6578358117       -3.8722183533
guidesymcheck> mean and sd:         0.4444195477        0.2841785795 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33070 E=    -120.426594766172     steps=  108 RMS= 0.76495E-02 Markov E=    -120.555539854522     t=     2011.1
guidesymopt> initial guidesym value for identity orientation=    -20.02748982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09336045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87136433     iterations=     9 aa      1.77980        0.306664        -1.84264    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36858458     iterations=    13 aa      2.22051        -1.71031        -1.45941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99043765     iterations=    15 aa    -0.472710       -0.785072        -2.17313    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50713626     iterations=    13 aa      1.22005        0.128506         1.42611    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50713626     iterations=    13 aa     0.288455E-01    -1.24032        -1.50075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66874407     iterations=    10 aa    -0.204720         1.10513        -2.86942    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53866519     iterations=    10 aa     0.640154        0.970607        -2.63314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95539226     iterations=     9 aa     0.119052        -1.23978        0.808096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65579899     iterations=     9 aa      1.31531        -1.34659         2.08208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62873079     iterations=    11 aa    -0.950219       -0.706497        0.952083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14560839     iterations=    16 aa      1.48720        0.458439        0.198821    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53866519     iterations=     8 aa    -0.936574       -0.331023         1.99005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36858458     iterations=    17 aa    -0.119074       -0.994428        0.950870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68262652     iterations=     8 aa    -0.441621        0.914732        0.253811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76776108     iterations=     9 aa     -1.46466        0.440190E-01   -0.796623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36858458     iterations=     9 aa      2.22113        0.557511       -0.757777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34250292     iterations=    10 aa     0.576752        -2.05910       -0.578047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09336045     iterations=     6 aa     0.771275E-01    0.206269E-01     2.64265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68027160     iterations=    18 aa     -1.91403        0.520669         1.56718    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53866519     iterations=     7 aa     0.722216        0.960075        -2.73990    
guidesymopt> BEST orientation guidesym value     -20.53866519     for aa    -0.9365740470       -0.3310226970         1.990048399     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4265948     RMS=    0.7649525604E-02
guidesymcheck> mean and sd:         0.4673017437        0.3358138378 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4481432824        0.3136745387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33071 E=    -119.251131960376     steps=  140 RMS= 0.59271E-02 Markov E=    -120.426594766172     t=     2011.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33072 E=    -120.058840474493     steps=  105 RMS= 0.68563E-02 Markov E=    -120.426594766172     t=     2011.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33073 E=    -120.150844419960     steps=   72 RMS= 0.74574E-02 Markov E=    -120.426594766172     t=     2011.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33074 E=    -119.414748296414     steps=   97 RMS= 0.63144E-02 Markov E=    -120.426594766172     t=     2011.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33075 E=    -119.083086843932     steps=  164 RMS= 0.65826E-02 Markov E=    -120.426594766172     t=     2011.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33076 E=    -120.367202889959     steps=  151 RMS= 0.61604E-02 Markov E=    -120.426594766172     t=     2011.6
guidesymopt> initial guidesym value for identity orientation=    -19.53911518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08818592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58555432     iterations=    12 aa     -1.98030        -1.10843        0.228126    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32586360     iterations=    14 aa     -1.71770        -1.26463       -0.156817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08818592     iterations=    10 aa    -0.924171       -0.130380         1.59277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18348203     iterations=    12 aa      1.08950       -0.235998         1.22181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62953684     iterations=    12 aa    -0.854924        0.113601        -1.24949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87043231     iterations=     9 aa     0.861567         1.98730         1.70787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82594461     iterations=    17 aa     0.197120        0.554376E-01    0.922166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08818592     iterations=    11 aa      1.92820        -1.28111        0.126382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59823245     iterations=    14 aa     -1.50956       -0.499252       -0.130970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65122560     iterations=     7 aa      2.15690        0.668769        -2.14271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65122560     iterations=    11 aa      1.71554       -0.435135         1.61062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18348203     iterations=    13 aa     -2.34050       -0.680559         1.28343    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58545359     iterations=     9 aa    -0.546683       -0.346521        -2.19994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81789281     iterations=     9 aa    -0.808179       -0.681143       -0.285038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82594461     iterations=    11 aa     0.181477       -0.827504E-01   -0.477112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87043231     iterations=    10 aa      1.23169        -1.44057        -1.07660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.33327437     iterations=     6 aa    -0.221240        -1.45911         1.34362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85331289     iterations=    23 aa      2.07102       -0.433975        0.124232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77147152     iterations=    19 aa      1.34851       -0.810030E-01    -2.22422    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.32586360     iterations=     8 aa     -2.27389        0.483815E-01   -0.894886    
guidesymopt> BEST orientation guidesym value     -20.32586360     for aa     -1.717698237        -1.264626315       -0.1568171453     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3672029     RMS=    0.6160386518E-02
guidesymcheck> mean and sd:         0.4548355812        0.3590962707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8000891896        1.8000891896       -3.1256319316
guidesymcheck> mean and sd:         0.4399909966        0.3354394137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33077 E=    -120.196465525647     steps=   65 RMS= 0.78088E-02 Markov E=    -120.367202889959     t=     2011.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33078 E=    -120.109894243842     steps=  108 RMS= 0.75572E-02 Markov E=    -120.367202889959     t=     2011.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33079 E=    -119.874249062301     steps=  103 RMS= 0.57070E-02 Markov E=    -120.367202889959     t=     2011.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33080 E=    -119.918946211360     steps=   87 RMS= 0.75233E-02 Markov E=    -120.367202889959     t=     2011.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33081 E=    -120.708987032519     steps=  100 RMS= 0.72237E-02 Markov E=    -120.367202889959     t=     2011.9
guidesymopt> initial guidesym value for identity orientation=    -19.63618620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73726240    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73726240     iterations=    18 aa    -0.761803        -1.97028        0.572424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34715494     iterations=    19 aa    -0.679961         2.32522        0.960613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03763979     iterations=     8 aa     0.135791        -2.44779        -1.34295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72832626     iterations=    20 aa     0.557068         1.12226       -0.886192    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73726240     iterations=    11 aa      1.15269       -0.960529        -2.47713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20250196     iterations=    17 aa    -0.690910        0.464437        0.591392    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73726240     iterations=    13 aa     -2.09632       -0.387557       -0.668070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04745752     iterations=    10 aa     -1.17870        0.860729         2.34857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04745752     iterations=    13 aa     -2.10660       -0.698291        -1.00266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73891408     iterations=     9 aa     0.481968        -1.36684       -0.211121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78066930     iterations=     8 aa    -0.291633E-01   -0.145619       -0.407956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72857959     iterations=    12 aa     0.255203       -0.850577E-01    0.382520    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73726240     iterations=    10 aa     -1.79739        -1.03044       -0.261707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92864421     iterations=     7 aa      1.13594        -2.44438       -0.247618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20250196     iterations=     7 aa    -0.638749        -2.42694       -0.868997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72857959     iterations=    11 aa     0.245158       -0.107769        0.198740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04745752     iterations=     9 aa     0.483894        -2.09127        0.774708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34715494     iterations=     9 aa    -0.150407         2.33327        0.754078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34715494     iterations=    13 aa    -0.889994       -0.362691       -0.995204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34715494     iterations=    16 aa      1.21372         1.86425        0.762181E-01
guidesymopt> BEST orientation guidesym value     -20.73726240     for aa     -1.797390398        -1.030443959       -0.2617070161     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7089870     RMS=    0.7223731992E-02
guidesymcheck> mean and sd:         0.4249942813        0.3532755519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5746263742        1.5746263742       -2.9215794999
guidesymcheck> mean and sd:         0.4212996432        0.3482971241 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4671162796        1.7240971118       -3.5167504436
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33082 E=    -119.584354008001     steps=   94 RMS= 0.67977E-02 Markov E=    -120.708987032519     t=     2012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33083 E=    -119.382101525741     steps=   81 RMS= 0.51450E-02 Markov E=    -120.708987032519     t=     2012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33084 E=    -120.479648603998     steps=   99 RMS= 0.65839E-02 Markov E=    -120.708987032519     t=     2012.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33085 E=    -119.388673888198     steps=  111 RMS= 0.76184E-02 Markov E=    -120.708987032519     t=     2012.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33086 E=    -119.795553028281     steps=  151 RMS= 0.74151E-02 Markov E=    -120.708987032519     t=     2012.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33087 E=    -120.740676947200     steps=   93 RMS= 0.77389E-02 Markov E=    -120.708987032519     t=     2012.3
guidesymopt> initial guidesym value for identity orientation=    -19.59792753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04404689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28668568     iterations=    13 aa     0.902351       -0.322864         1.10186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91705590     iterations=     9 aa     0.348425       -0.443428        0.964906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01361125     iterations=     9 aa     0.988528E-01    -1.91673         2.47259    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74315898     iterations=    10 aa      1.48650        -2.08565         1.55619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04404689     iterations=     8 aa     0.137811         1.35447        -1.62104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19513592     iterations=    11 aa      2.29600       -0.940360E-01    0.685271    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74315898     iterations=    13 aa     -2.12961         1.19349        -1.42988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91705590     iterations=     8 aa     0.232462       -0.496258        0.520948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80037564     iterations=    19 aa     0.514176E-01   -0.146128        0.897759    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74315898     iterations=    13 aa    -0.687062         1.27161         2.27520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28668568     iterations=    25 aa    -0.128038       -0.986031        -1.41034    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74315898     iterations=    11 aa    -0.170431         1.25465         1.67625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13283773     iterations=    18 aa      1.45226        0.640705        0.291557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86830868     iterations=     8 aa     -1.33006        0.721836         2.47754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96666616     iterations=    10 aa    -0.990083E-01    0.489737        -1.12498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59091894     iterations=     8 aa    -0.460687        -1.20872       -0.462194E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86956963     iterations=    10 aa     0.512177        -1.77721        0.965682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85183758     iterations=    16 aa    -0.581269        0.537927        -2.11599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96466498     iterations=    11 aa     -1.24070        0.479233        -2.08091    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04404689     iterations=    18 aa      1.36329         1.25375        -2.72453    
guidesymopt> BEST orientation guidesym value     -20.74315898     for aa    -0.1704307978         1.254646350         1.676247583     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7406769     RMS=    0.7738853278E-02
guidesymcheck> mean and sd:         0.4301953903        0.3704979540 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7388002528        1.7388002528       -3.4906744841
guidesymcheck> mean and sd:         0.4098577336        0.3334316483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33088 E=    -120.942634108952     steps=   93 RMS= 0.76361E-02 Markov E=    -120.740676947200     t=     2012.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.72281305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30440001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39928062     iterations=     7 aa     -1.01064        0.710542E-01    -1.47822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84619332     iterations=    10 aa     0.234246E-01     1.24806       -0.442138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84619332     iterations=     7 aa    -0.178824         1.22482       -0.157961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94843937     iterations=    10 aa     0.883698        -2.00314        0.932317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18319799     iterations=    11 aa      1.22903         1.13112        0.894019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31224654     iterations=     9 aa     -2.00095        0.461348        0.877226    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49528281     iterations=    22 aa    -0.722262         1.94864       -0.237583    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72427326     iterations=    27 aa    -0.538068E-01    -2.20072         1.01429    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72427326     iterations=    13 aa    -0.175235         1.28365         1.76187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91128129     iterations=    17 aa    -0.275523       -0.570970         2.85121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00676918     iterations=     9 aa    -0.737485        -1.60741       -0.490195E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18319799     iterations=    15 aa     -1.55054       -0.266034E-01   -0.231444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35922663     iterations=     7 aa     -1.36935        -2.23944        -1.04409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35922663     iterations=    14 aa     0.479690E-01    0.877536        -1.25769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49528281     iterations=    22 aa    -0.851247         1.89038       -0.154159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84842547     iterations=    16 aa     -2.22706       -0.364317        0.455087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87211231     iterations=     8 aa     0.111851        0.226175        0.222563E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05483218     iterations=     7 aa     0.460939         2.24344         1.72905    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72427326     iterations=    18 aa     -2.13467        0.987555        -1.32225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84842547     iterations=    11 aa     0.936573        0.506263E-01    0.572555    
guidesymopt> BEST orientation guidesym value     -20.72427326     for aa    -0.1752346675         1.283652957         1.761871044     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9426341     RMS=    0.7636123404E-02
guidesymcheck> mean and sd:         0.4372396149        0.3673264636 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4519406178        0.4141474939 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6947259271        2.8576801069       -3.4089404751
       9        1.8126344629        2.8244616083       -3.5446908400
guidesymcheck> suggest replacing atom        9 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33089 E=     -120.9438708908 steps=   47 RMS= 0.59272E-02                               t=     2012.4
guidesymcheck> suggest replacing atom       15 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33090 E=     -120.9435666535 steps=   93 RMS= 0.71483E-02                               t=     2012.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33091 E=    -120.282101456828     steps=  131 RMS= 0.69878E-02 Markov E=    -120.942634108952     t=     2012.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33092 E=    -121.035369542876     steps=   79 RMS= 0.74543E-02 Markov E=    -120.942634108952     t=     2012.6
guidesymopt> initial guidesym value for identity orientation=    -19.97475074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73732829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41328002     iterations=     8 aa      2.19268       -0.252924        0.571144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54992129     iterations=    10 aa      1.91778        -2.02259        -1.35526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27593443     iterations=    10 aa    -0.298356        0.881655         1.88727    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88121355     iterations=    17 aa     0.451869         1.02563        0.798760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41328002     iterations=    19 aa    -0.826240        0.548065        0.516463E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88121355     iterations=    15 aa     -1.84508       -0.933817       -0.299523    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54992129     iterations=    10 aa    -0.997882        0.785417E-01    -1.45918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20951684     iterations=    11 aa      1.86377         1.39147       -0.559468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96916577     iterations=    13 aa      2.16434        -1.72046       -0.201717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19170756     iterations=     6 aa     0.402796       -0.188771        0.427110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73732829     iterations=     7 aa     0.104903       -0.919465       -0.913741    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88121355     iterations=    12 aa    -0.275924         1.27382         1.89565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30718540     iterations=    10 aa    -0.227531       -0.837769         1.68588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13477344     iterations=    13 aa    -0.823078         1.32026        -1.75096    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88121355     iterations=    12 aa     -1.16866        -1.70861        0.321981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30718540     iterations=     6 aa    -0.550729       -0.551219        0.706454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06034586     iterations=     8 aa     0.488397         1.76785       -0.992296E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47321146     iterations=    17 aa      1.56574        -1.37408       -0.343445    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88121355     iterations=    21 aa     -1.88100         1.80631        -1.56878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54992129     iterations=    10 aa     -1.01335        0.529898        -2.18276    
guidesymopt> BEST orientation guidesym value     -20.88121355     for aa     0.4518685925         1.025633350        0.7987602592     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0353695     RMS=    0.7454283886E-02
guidesymcheck> mean and sd:         0.4137558028        0.3352418128 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4301504997        0.3899017532 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9337653974        2.8442214044       -3.6345120607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33093 E=    -120.351420384263     steps=   72 RMS= 0.73273E-02 Markov E=    -121.035369542876     t=     2012.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33094 E=    -120.910756902210     steps=  131 RMS= 0.65090E-02 Markov E=    -121.035369542876     t=     2012.7
guidesymopt> initial guidesym value for identity orientation=    -19.92698294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53766539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48001619     iterations=    14 aa      1.99364         1.27514         1.21004    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61043787     iterations=    10 aa    -0.283763         2.43845         1.09473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12887421     iterations=    10 aa      1.19254        -1.59048        0.449962    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61043787     iterations=    18 aa    -0.614303       -0.732492        0.446082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04455791     iterations=    16 aa     -1.21091        -1.02180       -0.916895    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79008841     iterations=    11 aa     0.929520        0.362926       -0.660583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26760265     iterations=    12 aa    -0.129400        -1.92583         1.96322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48001619     iterations=    23 aa     -1.04257       -0.769646         2.02591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90501745     iterations=     8 aa     -2.11069         1.81981       -0.331230    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81852121     iterations=    10 aa     -2.10720       -0.260949       -0.718958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48001619     iterations=    11 aa    -0.569322        0.939618       -0.940004    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79008841     iterations=     8 aa     0.839189        0.512026       -0.338652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12887421     iterations=    13 aa    -0.201588         1.16676       -0.225240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34320277     iterations=     7 aa    -0.197138        0.394617       -0.606488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15234290     iterations=    13 aa      1.49858       -0.289086       -0.579216E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18304256     iterations=     8 aa    -0.218477        0.339709         2.35286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09704793     iterations=     8 aa     -1.51571        0.653880         1.73953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69638687     iterations=     9 aa     0.110593        0.970236        -1.63516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17517924     iterations=    14 aa    -0.427948        -3.05552       -0.306185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11519356     iterations=     9 aa    -0.138599       -0.589141       -0.899359    
guidesymopt> BEST orientation guidesym value     -20.81852121     for aa     -2.107199442       -0.2609488789       -0.7189579049     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9107569     RMS=    0.6509023300E-02
guidesymcheck> mean and sd:         0.4650213610        0.4089518233 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.0298145129        2.0298145129       -3.1573741200
guidesymcheck> mean and sd:         0.4269231607        0.3360838862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4979132103        2.4659353613       -3.4912656538
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33095 E=    -120.910936090899     steps=   63 RMS= 0.40738E-02 Markov E=    -120.910756902210     t=     2012.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33096 E=    -119.604634274073     steps=   81 RMS= 0.71749E-02 Markov E=    -120.910936090899     t=     2012.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33097 E=    -120.910032067634     steps=   81 RMS= 0.71651E-02 Markov E=    -120.910936090899     t=     2012.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33098 E=    -120.623958717364     steps=  178 RMS= 0.51299E-02 Markov E=    -120.910032067634     t=     2013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33099 E=    -119.492816727553     steps=   70 RMS= 0.77028E-02 Markov E=    -120.910032067634     t=     2013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33100 E=    -120.496628198037     steps=   80 RMS= 0.70748E-02 Markov E=    -120.910032067634     t=     2013.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33101 E=    -119.881512312744     steps=  186 RMS= 0.63569E-02 Markov E=    -120.910032067634     t=     2013.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33102 E=    -119.970166322689     steps=   91 RMS= 0.69061E-02 Markov E=    -120.910032067634     t=     2013.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33103 E=    -120.431112853356     steps=  134 RMS= 0.74174E-02 Markov E=    -120.910032067634     t=     2013.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33104 E=    -120.466726571066     steps=   73 RMS= 0.52129E-02 Markov E=    -120.910032067634     t=     2013.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33105 E=    -120.413755387076     steps=   97 RMS= 0.53364E-02 Markov E=    -120.910032067634     t=     2013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33106 E=    -120.910380204966     steps=   56 RMS= 0.76156E-02 Markov E=    -120.910032067634     t=     2013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33107 E=    -120.561197493317     steps=   92 RMS= 0.67260E-02 Markov E=    -120.910380204966     t=     2013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33108 E=    -120.909761896706     steps=  117 RMS= 0.79036E-02 Markov E=    -120.910380204966     t=     2013.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33109 E=    -119.825010994720     steps=  105 RMS= 0.68586E-02 Markov E=    -120.909761896706     t=     2013.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33110 E=    -120.778550593732     steps=  100 RMS= 0.64485E-02 Markov E=    -120.909761896706     t=     2013.6
guidesymopt> initial guidesym value for identity orientation=    -19.85490367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35259527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12348120     iterations=     7 aa    -0.144315         3.09211        0.295315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33270684     iterations=    11 aa     0.565095         1.63304         1.72393    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74400908     iterations=    12 aa     0.774193        -2.27744         1.37898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05743092     iterations=    17 aa    -0.927923         1.08586         2.06048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48392902     iterations=     9 aa     -1.00413        -2.33637        -1.45540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36040292     iterations=    11 aa    -0.756195       -0.766891       -0.402217E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33270684     iterations=    14 aa    -0.872542E-03     2.50056        -2.20318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05743092     iterations=    10 aa     -1.63423        -1.22659       -0.564240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50004799     iterations=    13 aa    -0.369322        0.902387       -0.511357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12348120     iterations=     8 aa    -0.126910       -0.167264         1.41103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50004799     iterations=     7 aa     -1.17211       -0.580181         2.44869    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74400908     iterations=     8 aa     -2.18506        0.506317        -1.08786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36040292     iterations=     9 aa      2.19681        0.123573       -0.904075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50004799     iterations=    13 aa    -0.561478        -2.30152       -0.974261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12348120     iterations=    10 aa      2.78941        0.959541        0.334458E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74400908     iterations=    21 aa      1.16936        0.537399E-01    -1.14276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09630136     iterations=    17 aa     -2.49843         1.00533        0.505580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36040292     iterations=     9 aa     0.420006        -1.22728         1.92111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33270684     iterations=    11 aa      1.00344        -1.40881        -1.72808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95669551     iterations=    13 aa     0.884370       -0.979369         1.19361    
guidesymopt> BEST orientation guidesym value     -20.74400908     for aa      1.169362322        0.5373991649E-01    -1.142763729     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7785506     RMS=    0.6448471820E-02
guidesymcheck> mean and sd:         0.4833343694        0.4332310577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.3485657471        2.3485657471       -3.6475125673
guidesymcheck> mean and sd:         0.5083220579        0.5033580656 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        2.2972581991        3.8864340752       -3.6028175422
      18        2.5962887552        3.0784880984       -3.7907882525
guidesymcheck> suggest replacing atom       18 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33111 E=     -119.1566316732 steps=   65 RMS= 0.73208E-02                               t=     2013.7
guidesymcheck> suggest replacing atom       25 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33112 E=     -120.7741163460 steps=   43 RMS= 0.73755E-02                               t=     2013.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33113 E=    -120.424347147903     steps=  127 RMS= 0.70456E-02 Markov E=    -120.778550593732     t=     2013.8
guidesymopt> initial guidesym value for identity orientation=    -19.72404160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15582803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33788942     iterations=    12 aa    -0.567718       -0.613779        0.299338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52430627     iterations=    12 aa      1.04698         1.27391        0.361449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15582803     iterations=    12 aa     0.610769       -0.822583       -0.331912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91121567     iterations=    13 aa      1.27967       -0.900609       -0.929836    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35472872     iterations=    14 aa     -1.07458        -1.07500         2.79284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91121567     iterations=    16 aa     0.644988E-01    -2.07096        -2.23711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98319006     iterations=     9 aa    -0.625693       -0.297990         2.16493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94547977     iterations=    19 aa     -2.48607        0.236563         1.04970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67724491     iterations=     8 aa      2.31270       -0.256988         1.84199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15582803     iterations=    11 aa    -0.871404         1.97640       -0.476199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33788942     iterations=    11 aa     0.243845        -1.00412         2.12670    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35472872     iterations=    15 aa      1.89673        -1.04565        0.351687    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.35472872     iterations=    12 aa     -1.16060       -0.519642         2.20096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.35472872     iterations=    16 aa     0.603566         1.13444        -2.24330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79618037     iterations=    10 aa     -2.80801       -0.247712       -0.696590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94547977     iterations=     9 aa     0.918721       -0.367799         1.42410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89879045     iterations=    11 aa      2.02573        0.336890        -1.55339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03445144     iterations=    17 aa     0.936655        0.365471         2.44725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33788942     iterations=     8 aa    -0.936568         2.49946         1.12522    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41429582     iterations=     9 aa     0.804500        0.733266        0.251979    
guidesymopt> BEST orientation guidesym value     -20.41429582     for aa     0.8045000800        0.7332661492        0.2519788589     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4243471     RMS=    0.7045561592E-02
guidesymcheck> mean and sd:         0.4858444661        0.3601836963 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4741748535        0.3729974925 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9078453341        2.8340218583       -3.4744140234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33114 E=    -120.665180831107     steps=  100 RMS= 0.70143E-02 Markov E=    -120.424347147903     t=     2013.9
guidesymopt> initial guidesym value for identity orientation=    -19.79981791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28831496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03700670     iterations=    15 aa    -0.366411        0.394263       -0.280077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81385148     iterations=     9 aa     0.839550       -0.803547E-01     2.23584    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36063986     iterations=    15 aa    -0.409635        -2.24469        0.600924    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43540871     iterations=    16 aa      2.26598        0.293515       -0.650892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93699816     iterations=    18 aa    -0.938594         2.90377        -1.00967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36063986     iterations=    14 aa     -2.41003        0.628045        -1.10753    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43540871     iterations=    12 aa     -1.11604         2.34629         1.26394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92930465     iterations=     7 aa      1.01871        -1.77699       -0.975545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06969327     iterations=    14 aa    -0.434045       -0.968065E-01    0.521321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07281071     iterations=    15 aa    -0.145542       -0.756988E-01    -1.36016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07281071     iterations=     8 aa     0.228774E-02   -0.156290        0.847035    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.51571123     iterations=    10 aa    -0.559297        0.806571       -0.308647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07281071     iterations=    13 aa     0.249721        -3.26406       -0.116192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24475540     iterations=    14 aa      2.34855       -0.391492        0.343236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82745986     iterations=    13 aa     0.427557        0.379205         2.63387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06969327     iterations=     8 aa    -0.456269         3.11626        0.690827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42319491     iterations=     9 aa      1.27785        -2.28909         1.53822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43540871     iterations=    15 aa     0.239061        -1.09813         1.93458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36063986     iterations=    10 aa     -1.24199        -1.83632        0.154157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28831496     iterations=    10 aa      2.42019         1.76269        -1.37299    
guidesymopt> BEST orientation guidesym value     -20.51571123     for aa    -0.5592966883        0.8065713060       -0.3086466160     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6651808     RMS=    0.7014305043E-02
guidesymcheck> mean and sd:         0.4902933171        0.3497737491 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6945524364        1.6945524364       -3.2677916549
guidesymcheck> mean and sd:         0.4750184157        0.3405299625 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33115 E=    -120.009454144276     steps=  118 RMS= 0.72720E-02 Markov E=    -120.665180831107     t=     2014.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33116 E=    -120.071450762740     steps=   96 RMS= 0.64849E-02 Markov E=    -120.665180831107     t=     2014.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33117 E=    -120.421169730690     steps=   90 RMS= 0.79439E-02 Markov E=    -120.665180831107     t=     2014.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33118 E=    -119.930957658249     steps=  138 RMS= 0.76058E-02 Markov E=    -120.665180831107     t=     2014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33119 E=    -118.725780394936     steps=   93 RMS= 0.62925E-02 Markov E=    -120.665180831107     t=     2014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33120 E=    -120.601215591157     steps=  100 RMS= 0.74569E-02 Markov E=    -120.665180831107     t=     2014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33121 E=    -119.790551303744     steps=   92 RMS= 0.78936E-02 Markov E=    -120.665180831107     t=     2014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33122 E=    -120.233306022547     steps=   85 RMS= 0.45878E-02 Markov E=    -120.665180831107     t=     2014.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33123 E=    -120.245403465133     steps=  102 RMS= 0.58647E-02 Markov E=    -120.665180831107     t=     2014.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33124 E=    -120.238852235288     steps=   95 RMS= 0.56224E-02 Markov E=    -120.665180831107     t=     2014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33125 E=    -120.793144069499     steps=   69 RMS= 0.50408E-02 Markov E=    -120.665180831107     t=     2014.5
guidesymopt> initial guidesym value for identity orientation=    -19.81545094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31819739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84514484     iterations=     8 aa    -0.646651         1.78930       -0.836136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12075423     iterations=     7 aa     -1.14546       -0.763613        -1.15575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18094757     iterations=    13 aa     0.335731        -2.26954        -2.21029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03757091     iterations=    14 aa     -1.26477       -0.491203         1.45427    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55266601     iterations=    12 aa     0.319768        -2.23580       -0.705728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39065494     iterations=    10 aa     -1.04157        0.595417        -2.22262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44633386     iterations=    11 aa     0.718350        0.582789       -0.366494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08736061     iterations=    12 aa     0.252058        -2.84286        0.361168E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85206985     iterations=     8 aa     -1.44185        0.946159         1.87668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91744189     iterations=    10 aa     -2.23153       -0.675744        0.172202E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96914302     iterations=     9 aa     0.303488       -0.930309        -2.94982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33198426     iterations=    10 aa     -2.35906         1.95223         1.19493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06527500     iterations=    16 aa     0.484411E-02    0.290918        -1.15537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51307240     iterations=     9 aa     -2.14305        0.956470        -1.15315    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55266601     iterations=    10 aa     -2.18144        -1.82128        -1.50102    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55266601     iterations=    16 aa     -1.10856       -0.146732         1.69140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39065494     iterations=     6 aa     0.803716        -1.10288         2.68064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96914302     iterations=    19 aa     0.298308       -0.936204        -2.96223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00207933     iterations=    11 aa    -0.343637       -0.333214         1.55322    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55266601     iterations=    15 aa     0.621575         1.11191        -2.30537    
guidesymopt> BEST orientation guidesym value     -20.55266601     for aa     -1.108555176       -0.1467323025         1.691395894     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7931441     RMS=    0.5040815221E-02
guidesymcheck> mean and sd:         0.4801433853        0.3422844885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6286941109        1.6286941109       -3.4411306744
guidesymcheck> mean and sd:         0.4762100384        0.3238598074 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33126 E=    -119.576881925705     steps=  142 RMS= 0.62781E-02 Markov E=    -120.793144069499     t=     2014.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33127 E=    -120.298211542158     steps=   89 RMS= 0.73330E-02 Markov E=    -120.793144069499     t=     2014.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33128 E=    -119.839362692288     steps=  225 RMS= 0.67409E-02 Markov E=    -120.793144069499     t=     2014.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33129 E=    -120.275553884565     steps=   64 RMS= 0.78263E-02 Markov E=    -120.793144069499     t=     2014.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33130 E=    -119.369212283350     steps=  110 RMS= 0.76345E-02 Markov E=    -120.793144069499     t=     2014.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33131 E=    -120.365692270463     steps=   92 RMS= 0.61115E-02 Markov E=    -120.793144069499     t=     2015.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33132 E=    -120.407610313978     steps=   85 RMS= 0.53371E-02 Markov E=    -120.793144069499     t=     2015.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33133 E=    -120.199631525224     steps=   86 RMS= 0.74278E-02 Markov E=    -120.793144069499     t=     2015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33134 E=    -119.521546177735     steps=  149 RMS= 0.74584E-02 Markov E=    -120.793144069499     t=     2015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33135 E=    -119.687543490102     steps=   76 RMS= 0.74480E-02 Markov E=    -120.793144069499     t=     2015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33136 E=    -120.334009690186     steps=   93 RMS= 0.77144E-02 Markov E=    -120.793144069499     t=     2015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33137 E=    -119.885369539134     steps=   75 RMS= 0.78505E-02 Markov E=    -120.793144069499     t=     2015.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33138 E=    -120.327612148109     steps=   62 RMS= 0.64724E-02 Markov E=    -120.793144069499     t=     2015.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33139 E=    -120.785885383761     steps=   53 RMS= 0.78103E-02 Markov E=    -120.793144069499     t=     2015.3
guidesymopt> initial guidesym value for identity orientation=    -19.84597616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35954839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44065272     iterations=    12 aa     0.189679        -1.03794         1.88961    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35954839     iterations=     9 aa     -1.28411         1.87327       -0.224293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09681848     iterations=    12 aa    -0.671486E-01    -3.26629       -0.728389E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59080889     iterations=    18 aa     0.801763         1.09120        -2.52640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18682650     iterations=    12 aa      1.17926         2.09810        0.755972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09681848     iterations=     7 aa    -0.130497       -0.670589E-01    -1.47042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18340974     iterations=     7 aa      1.47797        0.645377        0.364041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14546918     iterations=    11 aa     0.322091         1.22579       -0.900382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44065272     iterations=    10 aa     0.484786E-01     2.40414        0.840744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35954839     iterations=     7 aa     0.681835         2.43678        -1.05384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55979029     iterations=    11 aa     -1.64256        -1.30959        0.718264E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23561290     iterations=    12 aa      1.63456        -1.03172        0.376475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03303894     iterations=     6 aa    -0.476630        0.567733E-01     1.25225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99016007     iterations=    20 aa     0.656499       -0.228548        -1.22428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93378827     iterations=    10 aa      1.46476         2.65566       -0.618447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35954839     iterations=    12 aa     0.863255       -0.281946        0.826420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04831583     iterations=    19 aa      1.86820       -0.518053        0.273101    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59080889     iterations=    15 aa      1.06885        -1.90479       -0.308393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95096291     iterations=    13 aa      1.54575         1.01844       -0.462965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01307192     iterations=     9 aa     0.108156E-01   -0.337480        -2.71539    
guidesymopt> BEST orientation guidesym value     -20.59080889     for aa     0.8017630726         1.091195781        -2.526397064     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7858854     RMS=    0.7810304573E-02
guidesymcheck> mean and sd:         0.4729482583        0.3401414991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6522348373        1.6522348373       -3.4367459607
guidesymcheck> mean and sd:         0.4767371164        0.3362142640 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33140 E=    -120.785964781944     steps=   79 RMS= 0.66053E-02 Markov E=    -120.785885383761     t=     2015.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33141 E=    -120.155898545846     steps=   78 RMS= 0.59936E-02 Markov E=    -120.785964781944     t=     2015.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33142 E=    -120.433257513247     steps=   79 RMS= 0.67862E-02 Markov E=    -120.785964781944     t=     2015.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33143 E=    -120.242402599409     steps=   64 RMS= 0.57085E-02 Markov E=    -120.785964781944     t=     2015.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33144 E=    -119.886899373287     steps=   78 RMS= 0.69294E-02 Markov E=    -120.785964781944     t=     2015.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33145 E=    -119.454734019558     steps=   82 RMS= 0.78970E-02 Markov E=    -120.785964781944     t=     2015.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33146 E=    -120.262244042408     steps=  106 RMS= 0.68823E-02 Markov E=    -120.785964781944     t=     2015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33147 E=    -119.052166349241     steps=   63 RMS= 0.72231E-02 Markov E=    -120.785964781944     t=     2015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33148 E=    -120.786710682050     steps=   61 RMS= 0.68187E-02 Markov E=    -120.785964781944     t=     2015.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33149 E=    -120.031133780291     steps=   64 RMS= 0.61055E-02 Markov E=    -120.786710682050     t=     2015.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33150 E=    -118.851750930156     steps=  157 RMS= 0.62693E-02 Markov E=    -120.786710682050     t=     2015.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33151 E=    -120.792517094013     steps=   73 RMS= 0.73773E-02 Markov E=    -120.786710682050     t=     2016.0
guidesymopt> initial guidesym value for identity orientation=    -19.84055839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40035954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88091281     iterations=    12 aa    -0.679584         1.59287        0.581038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81972904     iterations=    10 aa    -0.257512        -1.24927       -0.613447    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58041249     iterations=    14 aa      2.27720         1.12151         1.27864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58041249     iterations=    19 aa    -0.462306        -2.34330        -1.05089    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58041249     iterations=    12 aa     -1.12804       -0.557275         2.24638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53768653     iterations=    25 aa      1.92874        -2.07417         1.60011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33381325     iterations=    15 aa    -0.137949         2.17863       -0.806308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53768653     iterations=    17 aa     0.412064         1.00122        0.985995    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45642992     iterations=     8 aa      2.40081       -0.636762       -0.985710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53768653     iterations=    16 aa     0.217325        -2.34982         1.14812    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58041249     iterations=    17 aa      1.25764        -1.76952       -0.187367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53768653     iterations=    18 aa    -0.220518         1.23914         1.98357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40035954     iterations=    17 aa    -0.782851        -1.01273        -2.67102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82148440     iterations=     7 aa      1.17035        0.144634        0.133740    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10921767     iterations=    13 aa    -0.117716       -0.116991       -0.369174    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58041249     iterations=    11 aa     -1.01517        0.194511         1.09925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40035954     iterations=     9 aa      1.01678        0.516617         2.25233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81972904     iterations=     6 aa     -1.88030        0.953778         1.23938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33381325     iterations=     8 aa     0.788469         2.22282        -1.22739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45642992     iterations=    10 aa    -0.487510         2.45239         1.01405    
guidesymopt> BEST orientation guidesym value     -20.58041249     for aa    -0.4623058350        -2.343296598        -1.050891591     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7925171     RMS=    0.7377280909E-02
guidesymcheck> mean and sd:         0.4756418309        0.3393166289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4736352830        0.3410561373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6519489731        2.0767041201       -3.4404247272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33152 E=    -120.836909719643     steps=   81 RMS= 0.67974E-02 Markov E=    -120.792517094013     t=     2016.0
guidesymopt> initial guidesym value for identity orientation=    -19.95976226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37876129    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62065358     iterations=    11 aa      1.33261        -2.26116         1.47677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59211855     iterations=    14 aa     -1.12744       -0.100989         1.58245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59211855     iterations=    10 aa    -0.466361        -2.32145        -1.08185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23576517     iterations=    14 aa    -0.245120        0.411727E-01    -1.86845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06372022     iterations=    22 aa     -1.11337         1.57254         1.01221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59211855     iterations=    13 aa      2.21855       -0.289746        0.746833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59211855     iterations=    19 aa      1.26676         1.00459        -2.92833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03617089     iterations=     9 aa    -0.370645       -0.656187        -1.61330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03536399     iterations=    15 aa     -1.52863        0.972261         1.91116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23928166     iterations=    14 aa    -0.677123       -0.601811        0.855477    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05270513     iterations=     7 aa     -2.81772        0.103613       -0.733660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36535815     iterations=    23 aa     0.574989         2.27513        -1.15835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59211855     iterations=    12 aa      1.74621        -1.24493        0.193061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60395104     iterations=    18 aa    -0.939166       -0.811442E-01    -1.24102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06372022     iterations=    15 aa      1.85698       -0.332688         2.37871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60395104     iterations=    11 aa     -1.30603         2.33193         1.21850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24280589     iterations=    12 aa     -2.50451         1.12680        -1.26105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59211855     iterations=    11 aa     0.779790        -2.03449       -0.487779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96576616     iterations=    13 aa     -1.77917        -1.32785        -2.06768    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62065358     iterations=    15 aa      1.13560       -0.198071        -1.50855    
guidesymopt> BEST orientation guidesym value     -20.62065358     for aa      1.332608722        -2.261156307         1.476767104     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8369097     RMS=    0.6797371712E-02
guidesymcheck> mean and sd:         0.4469425671        0.3081224237 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5292259559        1.5292259559       -3.7631351307
guidesymcheck> mean and sd:         0.4652899806        0.3444032107 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.6095786423        2.2312197373       -3.3307040037
      44        1.6580324745        3.1872584304       -3.7631351307
guidesymcheck> suggest replacing atom       44 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33153 E=     -119.7765262216 steps=   59 RMS= 0.57212E-02                               t=     2016.1
guidesymcheck> suggest replacing atom       35 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33154 E=     -119.9248035368 steps=   94 RMS= 0.76905E-02                               t=     2016.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33155 E=    -119.799793894592     steps=   92 RMS= 0.66314E-02 Markov E=    -120.836909719643     t=     2016.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33156 E=    -119.291494797675     steps=  119 RMS= 0.50273E-02 Markov E=    -120.836909719643     t=     2016.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33157 E=    -120.836998031613     steps=   90 RMS= 0.67376E-02 Markov E=    -120.836909719643     t=     2016.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33158 E=    -120.071700894839     steps=   65 RMS= 0.71405E-02 Markov E=    -120.836998031613     t=     2016.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33159 E=    -120.407399830263     steps=  116 RMS= 0.51101E-02 Markov E=    -120.836998031613     t=     2016.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33160 E=    -120.432634806002     steps=   84 RMS= 0.54450E-02 Markov E=    -120.836998031613     t=     2016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33161 E=    -120.837780301644     steps=   61 RMS= 0.59415E-02 Markov E=    -120.836998031613     t=     2016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33162 E=    -119.307001125580     steps=  152 RMS= 0.73506E-02 Markov E=    -120.837780301644     t=     2016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33163 E=    -120.837248135206     steps=   64 RMS= 0.74575E-02 Markov E=    -120.837780301644     t=     2016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33164 E=    -120.067112442039     steps=   90 RMS= 0.55514E-02 Markov E=    -120.837248135206     t=     2016.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33165 E=    -119.374732114163     steps=   97 RMS= 0.57537E-02 Markov E=    -120.837248135206     t=     2016.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33166 E=    -120.837352292201     steps=   57 RMS= 0.70019E-02 Markov E=    -120.837248135206     t=     2016.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33167 E=    -120.574774532508     steps=   53 RMS= 0.71435E-02 Markov E=    -120.837352292201     t=     2016.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33168 E=    -120.072750417095     steps=   66 RMS= 0.61731E-02 Markov E=    -120.837352292201     t=     2016.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33169 E=    -119.719958146791     steps=  102 RMS= 0.57443E-02 Markov E=    -120.837352292201     t=     2016.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33170 E=    -119.894681235346     steps=  129 RMS= 0.68121E-02 Markov E=    -120.837352292201     t=     2017.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33171 E=    -120.837112026021     steps=   82 RMS= 0.76681E-02 Markov E=    -120.837352292201     t=     2017.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33172 E=    -120.106796258447     steps=  113 RMS= 0.68271E-02 Markov E=    -120.837112026021     t=     2017.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33173 E=    -120.282582041537     steps=   63 RMS= 0.69304E-02 Markov E=    -120.837112026021     t=     2017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33174 E=    -120.471463871463     steps=  113 RMS= 0.64057E-02 Markov E=    -120.837112026021     t=     2017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33175 E=    -119.549700697629     steps=   85 RMS= 0.55777E-02 Markov E=    -120.837112026021     t=     2017.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33176 E=    -120.204855368405     steps=   71 RMS= 0.74325E-02 Markov E=    -120.837112026021     t=     2017.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33177 E=    -119.010286827575     steps=   97 RMS= 0.68819E-02 Markov E=    -120.837112026021     t=     2017.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33178 E=    -119.883187469049     steps=  142 RMS= 0.73997E-02 Markov E=    -120.837112026021     t=     2017.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33179 E=    -120.373172106909     steps=   66 RMS= 0.66552E-02 Markov E=    -120.837112026021     t=     2017.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33180 E=    -120.837133468208     steps=   70 RMS= 0.68566E-02 Markov E=    -120.837112026021     t=     2017.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33181 E=    -119.692737102728     steps=  200 RMS= 0.64386E-02 Markov E=    -120.837133468208     t=     2017.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33182 E=    -120.606061180843     steps=   71 RMS= 0.67274E-02 Markov E=    -120.837133468208     t=     2017.7
guidesymopt> initial guidesym value for identity orientation=    -19.97415268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67676424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11847240     iterations=     8 aa      1.47768         1.18802        -1.21904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60539351     iterations=    24 aa     0.511446        -1.04511         2.12945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10694754     iterations=     9 aa     0.100461        0.232978        -2.53876    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67676424     iterations=    13 aa    -0.871806E-01     2.22699       -0.800519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09364982     iterations=    13 aa     -1.27847        -1.65956       -0.486392    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67676424     iterations=    16 aa     -2.14400        -1.56672         1.48577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52006947     iterations=    10 aa    -0.964499        0.382197        0.730445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52006947     iterations=    18 aa     -1.06296        0.164257         1.13537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09364982     iterations=    17 aa      1.31011        0.226960        -2.00797    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84631238     iterations=    10 aa      1.06264       -0.894719        -2.42306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48613928     iterations=    14 aa      1.79204        -2.08283        -1.37896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27149075     iterations=     6 aa      1.04944       -0.394962         2.69840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67676424     iterations=    25 aa     -1.09579        -1.04578        -2.69222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60539351     iterations=    14 aa      2.39955       -0.142637       -0.959235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23798688     iterations=    15 aa    -0.724236       -0.801099         2.52463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28489196     iterations=     6 aa     -1.77955        -1.26324        -1.54695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09364982     iterations=    10 aa    -0.539217         1.04711         1.31410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17147957     iterations=    11 aa    -0.745351E-01    0.653863        -2.98080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48613928     iterations=    13 aa     0.575655        -1.15341         2.52328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22644336     iterations=     7 aa    -0.183083       -0.497653E-01   -0.881757    
guidesymopt> BEST orientation guidesym value     -20.84631238     for aa      1.062642945       -0.8947194225        -2.423061712     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6060612     RMS=    0.6727434155E-02
guidesymcheck> mean and sd:         0.4505140355        0.3660976829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6000953387        1.6000953387       -3.3848646437
guidesymcheck> mean and sd:         0.4416544398        0.3532349243 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6342294860        2.8959568362       -3.7175183228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33183 E=    -118.956170891042     steps=   85 RMS= 0.66990E-02 Markov E=    -120.606061180843     t=     2017.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33184 E=    -120.328558693549     steps=  125 RMS= 0.72843E-02 Markov E=    -120.606061180843     t=     2017.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33185 E=    -120.688157908089     steps=   78 RMS= 0.62609E-02 Markov E=    -120.606061180843     t=     2017.9
guidesymopt> initial guidesym value for identity orientation=    -20.04113682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40549880    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54141901     iterations=    22 aa     0.133498         1.10342         1.40512    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54141901     iterations=    10 aa    -0.715946         1.21631         2.52337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37596396     iterations=    12 aa     -1.15379       -0.127679         1.62278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21320106     iterations=     8 aa      1.10789        -1.51586        0.565331    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54141901     iterations=    10 aa     -1.46169        -1.55610        0.166662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40549880     iterations=    12 aa    -0.733638         2.01085       -0.491014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37596396     iterations=    17 aa      2.25334         1.04549         1.30910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37596396     iterations=    10 aa     0.555293        -2.11157       -0.612005    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37596396     iterations=    12 aa     0.233800         1.16586        -1.76117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11099909     iterations=     8 aa    -0.360584         1.89385        0.853506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17216177     iterations=     7 aa     0.571893E-01   -0.751635E-01    0.160393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40549880     iterations=     4 aa      1.79151         1.97426        -1.52273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15724804     iterations=    16 aa      1.02634        0.658226        -1.28460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40549880     iterations=    25 aa     -2.11436        -1.54604         1.48720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97652071     iterations=    10 aa     -2.41850        0.877892       -0.494978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37596396     iterations=    15 aa      2.20176         1.27254         1.37814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40549880     iterations=    14 aa      1.06993       -0.242812         1.05899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37596396     iterations=    10 aa     0.519526         1.17607        -2.13613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15724804     iterations=    10 aa      1.42122        0.100037        -2.12830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27810423     iterations=     9 aa    -0.683091E-01   -0.180769         1.10238    
guidesymopt> BEST orientation guidesym value     -20.54141901     for aa    -0.7159461300         1.216312077         2.523374836     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6881579     RMS=    0.6260884937E-02
guidesymcheck> mean and sd:         0.4908690352        0.3397935742 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4917776676        0.3502568457 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5735908515        2.2221487869       -3.1933938185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33186 E=    -119.811658902971     steps=  101 RMS= 0.61038E-02 Markov E=    -120.688157908089     t=     2018.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33187 E=    -120.385663106318     steps=   71 RMS= 0.70044E-02 Markov E=    -120.688157908089     t=     2018.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33188 E=    -119.999055762067     steps=   96 RMS= 0.78282E-02 Markov E=    -120.688157908089     t=     2018.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33189 E=    -120.058210263047     steps=  106 RMS= 0.75547E-02 Markov E=    -120.688157908089     t=     2018.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33190 E=    -119.697997254608     steps=   99 RMS= 0.71226E-02 Markov E=    -120.688157908089     t=     2018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33191 E=    -118.682913031794     steps=   83 RMS= 0.72072E-02 Markov E=    -120.688157908089     t=     2018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33192 E=    -119.789858651121     steps=  143 RMS= 0.73934E-02 Markov E=    -120.688157908089     t=     2018.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33193 E=    -119.242228658451     steps=   78 RMS= 0.56991E-02 Markov E=    -120.688157908089     t=     2018.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33194 E=    -120.535218973788     steps=   99 RMS= 0.79645E-02 Markov E=    -120.688157908089     t=     2018.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33195 E=    -120.837808368563     steps=   85 RMS= 0.65149E-02 Markov E=    -120.688157908089     t=     2018.5
guidesymopt> initial guidesym value for identity orientation=    -20.10549033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39460473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21591706     iterations=    15 aa    -0.107256        -2.21603         2.21576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50061430     iterations=    16 aa      1.18262        0.569743         2.26470    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54623984     iterations=    15 aa     -1.76021        -2.03987        -1.49060    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76963128     iterations=    13 aa      1.10978       -0.551727E-01    -1.34628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21496149     iterations=     6 aa      1.63164        0.228592       -0.134274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50061430     iterations=    23 aa      1.09802         1.09824         2.80315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54623984     iterations=    13 aa      1.93598       -0.942167        0.379349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32723526     iterations=    10 aa    -0.485575       -0.634988        -1.22547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69961902     iterations=    10 aa    -0.904745       -0.314057       -0.924021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50061430     iterations=    17 aa      1.15097        0.859953         2.57995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69961902     iterations=    16 aa      2.40862       -0.731964        -1.12806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69961902     iterations=    11 aa     0.765024        -1.00916         2.51025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11612983     iterations=    12 aa    -0.251171        -2.61136        0.331960    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76963128     iterations=    11 aa      1.00219        0.296904       -0.738528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98736206     iterations=     9 aa    -0.136605        -1.68836       -0.982778    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32723526     iterations=     8 aa     -1.91934         1.67971        0.757736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39460473     iterations=     9 aa    -0.698695E-01   -0.165027         1.05215    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76963128     iterations=     6 aa     0.843702        -2.33834         1.30565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50061430     iterations=    16 aa     0.916697         2.26075        -1.22426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20584374     iterations=     9 aa    -0.677391E-01    -3.08960       -0.709782    
guidesymopt> BEST orientation guidesym value     -20.76963128     for aa      1.109781660       -0.5517273435E-01    -1.346281025     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8378084     RMS=    0.6514900619E-02
guidesymcheck> mean and sd:         0.4674931554        0.3483437650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509319537        0.3275013312 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33196 E=    -119.111596436223     steps=  172 RMS= 0.77377E-02 Markov E=    -120.837808368563     t=     2018.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33197 E=    -120.603509246021     steps=   64 RMS= 0.69584E-02 Markov E=    -120.837808368563     t=     2018.7
guidesymopt> initial guidesym value for identity orientation=    -20.03029800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36378864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03433392     iterations=     7 aa     0.833712         1.10099        0.198471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24544057     iterations=    10 aa    -0.885417        -2.69522        -1.12491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21300597     iterations=    12 aa     -1.07142        -1.90937       -0.938248E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25128398     iterations=     9 aa     0.751718         1.76684         1.80653    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76398800     iterations=    11 aa      1.10912         1.94675        0.246197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92168874     iterations=    12 aa     -1.04548        -1.42853       -0.639290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19195917     iterations=     9 aa    -0.353103         1.90388        0.812984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13984217     iterations=    10 aa    -0.130797        -2.80175       -0.441119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21300597     iterations=    12 aa     -1.18250        0.686616         2.63418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89658114     iterations=     9 aa     -2.00414       -0.445818        -1.36260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89658114     iterations=    10 aa     -1.91920       -0.601410        -1.25798    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00621371     iterations=     9 aa      1.63649       -0.275432        0.262328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48909122     iterations=    13 aa      1.12994        0.958748         2.68798    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76398800     iterations=    19 aa    -0.320737       -0.878265        0.730611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48909122     iterations=    16 aa     0.722338       -0.702238        0.999485E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00621371     iterations=     6 aa      1.28395        -1.08697       -0.550586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31319245     iterations=    11 aa     0.595106       -0.607295         1.47542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49914855     iterations=    18 aa     0.618484        -2.09939       -0.580435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60189814     iterations=    14 aa     0.931476        -1.30086        -2.87211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24872094     iterations=    10 aa     -2.34726        -2.12039       -0.283874    
guidesymopt> BEST orientation guidesym value     -20.76398800     for aa      1.109119097         1.946746447        0.2461969354     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6035092     RMS=    0.6958378498E-02
guidesymcheck> mean and sd:         0.4756360777        0.3752912709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7519267249        1.7519267249       -3.3924539833
guidesymcheck> mean and sd:         0.4484127612        0.3366864134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6939381367        1.7036493200       -3.2301267400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33198 E=    -120.603778917376     steps=   73 RMS= 0.68962E-02 Markov E=    -120.603509246021     t=     2018.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33199 E=    -119.620033423878     steps=   84 RMS= 0.78659E-02 Markov E=    -120.603778917376     t=     2018.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33200 E=    -120.570794387568     steps=   53 RMS= 0.69885E-02 Markov E=    -120.603778917376     t=     2018.8
guidesymopt> initial guidesym value for identity orientation=    -20.03394503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31569541    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43741977     iterations=    15 aa      1.14758        0.676638E-01     1.61053    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77727958     iterations=    17 aa    -0.248317       -0.919965        0.884316    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31569541     iterations=    13 aa     -3.05104         1.04111        0.241781    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51076858     iterations=    12 aa     0.618657        0.801689        0.365841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43741977     iterations=    15 aa     -1.10818         1.82625       -0.227271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83884384     iterations=     7 aa     -1.94170       -0.230918E-01    -2.33407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31569541     iterations=     9 aa    -0.994573        -3.13134       -0.155628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04390634     iterations=     9 aa    -0.440094        0.431381E-01   -0.265088    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84077018     iterations=     8 aa     0.498995       -0.551971        -1.96153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16083682     iterations=    12 aa      1.54712        -1.85994       -0.398935    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29146940     iterations=    10 aa     -2.37306         1.17754         1.00838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04390634     iterations=     9 aa      1.90093        -2.07873       -0.481260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43741977     iterations=     9 aa      1.10994       -0.721922E-01     1.39091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04390634     iterations=     8 aa      1.47450        -2.46931       -0.565184    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43741977     iterations=    12 aa     -2.28573        0.250400E-01    0.929588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93576278     iterations=    14 aa     0.507803       -0.490405         2.27153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16083682     iterations=    10 aa    -0.634266        0.423500       -0.260835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31569541     iterations=    10 aa     0.137190E-01   -0.203781         1.88273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43741977     iterations=    13 aa      1.17849        0.246649         1.86859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17050849     iterations=     8 aa      1.51688       -0.513455       -0.432636    
guidesymopt> BEST orientation guidesym value     -20.77727958     for aa    -0.2483170048       -0.9199651355        0.8843159129     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5707944     RMS=    0.6988481327E-02
guidesymcheck> mean and sd:         0.4438482406        0.3496874234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8750244564        1.8750244564       -3.2116032394
guidesymcheck> mean and sd:         0.4628142000        0.3777485175 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8798399086        1.8861899133       -3.3808162897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33201 E=    -119.839191029014     steps=  106 RMS= 0.78657E-02 Markov E=    -120.570794387568     t=     2018.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33202 E=    -120.574960360801     steps=   59 RMS= 0.71760E-02 Markov E=    -120.570794387568     t=     2018.9
guidesymopt> initial guidesym value for identity orientation=    -20.01649023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32074162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29968123     iterations=     7 aa     -2.06827         1.52463        0.885605    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51908358     iterations=     7 aa      1.03246        0.186835       -0.972332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78779635     iterations=     9 aa     0.137675         1.95963        -1.53478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85793987     iterations=     8 aa     0.965996E-02    0.872080         2.60432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47031994     iterations=    20 aa      1.13970        0.544909E-01     1.59593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32074162     iterations=    12 aa     -1.35099         2.77808        0.266263    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47031994     iterations=     9 aa     -1.30314         1.69011       -0.935205E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15774821     iterations=    11 aa     -1.84444        -1.30531       -0.587093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07514602     iterations=    13 aa     0.753050         1.63973         1.33591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32074162     iterations=    12 aa      1.69565        -2.65503       -0.277200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47031994     iterations=    13 aa      1.10466       -0.731187E-01     1.39368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12534443     iterations=     9 aa     0.352828        0.377566       -0.127280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79123658     iterations=     8 aa     -1.24875        -2.10768        0.792205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07514602     iterations=     8 aa      1.63492       -0.205846E-01   -0.402813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18782849     iterations=    12 aa    -0.398494         1.95191        -1.95510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32074162     iterations=    19 aa      2.38119         1.76670       -0.127618E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19585268     iterations=    11 aa    -0.735688        0.194115        0.332704    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76078465     iterations=    10 aa    -0.361609       -0.864692        0.642065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47031994     iterations=    16 aa     -1.78157         1.19669        0.285124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13941596     iterations=    10 aa      1.11365       -0.768472E-01    -2.00312    
guidesymopt> BEST orientation guidesym value     -20.76078465     for aa    -0.3616093780       -0.8646923795        0.6420649195     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5749604     RMS=    0.7175979012E-02
guidesymcheck> mean and sd:         0.4444969960        0.3487357238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8547704629        1.8547704629       -3.2077963654
guidesymcheck> mean and sd:         0.4629419056        0.3776977186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8886755632        1.8964896629       -3.3909933071
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33203 E=    -120.570905351311     steps=   59 RMS= 0.63984E-02 Markov E=    -120.574960360801     t=     2019.0
guidesymopt> initial guidesym value for identity orientation=    -20.03105744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31378462    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31378462     iterations=    20 aa    -0.150045       -0.901538E-01   -0.303514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95707628     iterations=    12 aa      1.51244       -0.796824         1.35712    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31378462     iterations=    12 aa    -0.159126       -0.756446E-01   -0.497585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29759834     iterations=    14 aa     -1.33611       -0.144349E-01     1.37446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06732624     iterations=     9 aa    -0.951813        -1.32384         1.09090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90173309     iterations=    10 aa     -1.39061        -1.19113       -0.952780    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77908925     iterations=    14 aa    -0.904746       -0.315046       -0.921366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11648770     iterations=    13 aa     -2.72231        0.566382       -0.798510    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18448794     iterations=    11 aa     0.339441         1.02836        -2.63926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95569018     iterations=    10 aa     0.656048E-01    -1.90334         1.11988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31378462     iterations=    13 aa     -2.83878        -1.70933        0.436261E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18448794     iterations=     8 aa      2.40780        0.600746        0.662686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14319000     iterations=    11 aa    -0.344260        0.783299         1.11604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18398378     iterations=     9 aa     -1.54043        0.241199       -0.168720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18448794     iterations=    11 aa      2.07085        -1.15596       -0.330654E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53486295     iterations=    13 aa     0.396459        0.958932        0.850375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82235231     iterations=     8 aa      1.94022        0.901097        0.181550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11183728     iterations=     9 aa    -0.282362        0.574545         2.27960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05442539     iterations=    10 aa     -1.03591       -0.843948       -0.806970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48074370     iterations=    12 aa     -2.32051       -0.132393        0.991502    
guidesymopt> BEST orientation guidesym value     -20.77908925     for aa    -0.9047462418       -0.3150461348       -0.9213660996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5709054     RMS=    0.6398425303E-02
guidesymcheck> mean and sd:         0.4441417939        0.3446576176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8188278487        1.8188278487       -3.2108572265
guidesymcheck> mean and sd:         0.4681244040        0.3793972963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8306081611        1.8336013126       -3.3804090990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33204 E=    -119.742452360313     steps=  123 RMS= 0.59603E-02 Markov E=    -120.570905351311     t=     2019.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33205 E=    -120.252256959226     steps=   77 RMS= 0.64932E-02 Markov E=    -120.570905351311     t=     2019.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33206 E=    -120.140571826621     steps=   70 RMS= 0.59826E-02 Markov E=    -120.570905351311     t=     2019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33207 E=    -120.392740721586     steps=   83 RMS= 0.59370E-02 Markov E=    -120.570905351311     t=     2019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33208 E=    -120.836642354231     steps=   75 RMS= 0.66376E-02 Markov E=    -120.570905351311     t=     2019.3
guidesymopt> initial guidesym value for identity orientation=    -20.03154751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61088128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19178453     iterations=    14 aa    -0.620214        -1.87043         1.91822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06095701     iterations=    11 aa     -1.24589         1.09568         1.94268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34449312     iterations=    10 aa    -0.115489       -0.104406        0.687496E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44136658     iterations=    14 aa    -0.753552       -0.478150         1.89132    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73084856     iterations=    13 aa    -0.311803         1.20131         2.00501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12618300     iterations=     8 aa      1.44838        -1.25131        -2.33293    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34449312     iterations=    10 aa      1.51278         2.58356        0.779679E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42023109     iterations=     9 aa      2.43381        0.997031       -0.910227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61088128     iterations=    16 aa     0.376668       -0.953303       -0.679753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94916472     iterations=    14 aa      1.49232         1.37453        -1.26926    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76345648     iterations=    10 aa     -1.04892        0.686581E-01    -1.67148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73084856     iterations=    10 aa      1.10252       -0.176009E-01    -1.30916    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56110109     iterations=    11 aa     -1.15248        -2.24623        -1.32991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13873671     iterations=     9 aa    -0.368382        0.271147        -1.33055    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86731318     iterations=     7 aa      1.11784         1.53611         1.96636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30229427     iterations=     9 aa      1.98142        0.268963        -2.61171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97501207     iterations=     8 aa    -0.520226E-01     3.14295        -1.01295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34449312     iterations=     9 aa     0.958118E-01   -0.190920         2.66354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34449312     iterations=    13 aa     -2.86741        -1.62167        0.474812E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98879295     iterations=     7 aa    -0.417795        -1.49435         1.98398    
guidesymopt> BEST orientation guidesym value     -20.76345648     for aa     -1.048920895        0.6865811433E-01    -1.671477880     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8366424     RMS=    0.6637648593E-02
guidesymcheck> mean and sd:         0.4643547015        0.3474981858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7672089612        1.7672089612       -3.3127708705
guidesymcheck> mean and sd:         0.4611597382        0.3494154654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8783949879        1.8877975009       -3.4286574892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33209 E=    -119.470603785639     steps=  133 RMS= 0.68143E-02 Markov E=    -120.836642354231     t=     2019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33210 E=    -120.211621935447     steps=   63 RMS= 0.69837E-02 Markov E=    -120.836642354231     t=     2019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33211 E=    -119.866301381540     steps=  135 RMS= 0.73832E-02 Markov E=    -120.836642354231     t=     2019.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33212 E=    -119.400845792044     steps=   84 RMS= 0.77308E-02 Markov E=    -120.836642354231     t=     2019.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33213 E=    -119.077652217653     steps=  115 RMS= 0.79645E-02 Markov E=    -120.836642354231     t=     2019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33214 E=    -119.867202738618     steps=   77 RMS= 0.57076E-02 Markov E=    -120.836642354231     t=     2019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33215 E=    -120.837804012720     steps=   67 RMS= 0.51431E-02 Markov E=    -120.836642354231     t=     2019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33216 E=    -120.408368357463     steps=   75 RMS= 0.58008E-02 Markov E=    -120.837804012720     t=     2019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33217 E=    -118.385990636772     steps=   92 RMS= 0.57716E-02 Markov E=    -120.837804012720     t=     2019.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33218 E=    -120.837000869046     steps=   91 RMS= 0.65449E-02 Markov E=    -120.837804012720     t=     2019.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33219 E=    -119.314655376122     steps=  115 RMS= 0.74717E-02 Markov E=    -120.837000869046     t=     2019.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33220 E=    -120.836887536647     steps=   60 RMS= 0.72924E-02 Markov E=    -120.837000869046     t=     2020.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33221 E=    -120.837375124218     steps=   78 RMS= 0.65438E-02 Markov E=    -120.836887536647     t=     2020.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33222 E=    -119.346549280652     steps=  101 RMS= 0.72479E-02 Markov E=    -120.837375124218     t=     2020.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33223 E=    -119.613323298549     steps=   71 RMS= 0.77139E-02 Markov E=    -120.837375124218     t=     2020.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33224 E=    -120.838002475061     steps=   86 RMS= 0.41769E-02 Markov E=    -120.837375124218     t=     2020.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33225 E=    -120.668527440759     steps=  131 RMS= 0.67307E-02 Markov E=    -120.838002475061     t=     2020.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33226 E=    -118.875411039043     steps=  133 RMS= 0.72836E-02 Markov E=    -120.838002475061     t=     2020.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33227 E=    -119.974506894640     steps=   78 RMS= 0.79359E-02 Markov E=    -120.838002475061     t=     2020.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33228 E=    -120.617239132414     steps=  105 RMS= 0.77664E-02 Markov E=    -120.838002475061     t=     2020.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33229 E=    -120.934250525468     steps=  138 RMS= 0.62335E-02 Markov E=    -120.838002475061     t=     2020.5
guidesymopt> initial guidesym value for identity orientation=    -20.04488861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90039611    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90039611     iterations=    13 aa      1.48106         2.22658        -1.36846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56565699     iterations=     7 aa      1.67335        -2.71055       -0.331278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26543760     iterations=    15 aa    -0.352491        0.293810        -1.27180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75237519     iterations=    13 aa     -2.49945        -1.59958        -1.58901    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90039611     iterations=    10 aa      2.01513         1.99368        -1.46500    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90039611     iterations=    20 aa    -0.994506        -1.06364        -2.81320    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90039611     iterations=    10 aa      1.05483         2.33653        -1.26232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61044992     iterations=    14 aa     -1.55257        -2.50826        -1.22158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43946642     iterations=     9 aa    -0.391140        0.318461        0.512814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45122758     iterations=     9 aa      1.30961       -0.480108        -2.51519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61044992     iterations=     9 aa     0.535218        -2.46053       -0.798265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61044992     iterations=    20 aa      1.47055         2.45967         1.18782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44254405     iterations=     9 aa     -2.30455        0.876345        0.891014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75237519     iterations=    11 aa     0.363447         1.16868        -1.98650    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90039611     iterations=    14 aa     -2.24637        0.313246        0.661421    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90039611     iterations=     7 aa     -2.34282       -0.489725         1.00268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99571349     iterations=    13 aa      1.80525        0.807474         2.34506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72674122     iterations=    13 aa    -0.945918       -0.135910        -1.18868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43946642     iterations=     8 aa      1.76111        -1.97299        0.693558E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75237519     iterations=    13 aa     -1.15104       -0.551353         2.17206    
guidesymopt> BEST orientation guidesym value     -20.90039611     for aa      2.015133562         1.993675029        -1.465004462     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9342505     RMS=    0.6233454126E-02
guidesymcheck> mean and sd:         0.4314319154        0.2715669744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4716806375        1.4716806375       -3.7778937361
guidesymcheck> mean and sd:         0.4598396455        0.2897305621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4716806375        1.9007849606       -3.0969716520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33230 E=    -120.191440443740     steps=  162 RMS= 0.67512E-02 Markov E=    -120.934250525468     t=     2020.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33231 E=    -119.334154123112     steps=  173 RMS= 0.54797E-02 Markov E=    -120.934250525468     t=     2020.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33232 E=    -120.475094252680     steps=   91 RMS= 0.60366E-02 Markov E=    -120.934250525468     t=     2020.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33233 E=    -118.660776251410     steps=   92 RMS= 0.76213E-02 Markov E=    -120.934250525468     t=     2020.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33234 E=    -119.897243975110     steps=  105 RMS= 0.73596E-02 Markov E=    -120.934250525468     t=     2020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33235 E=    -119.798254767769     steps=  104 RMS= 0.78837E-02 Markov E=    -120.934250525468     t=     2020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33236 E=    -120.141748199525     steps=   88 RMS= 0.67104E-02 Markov E=    -120.934250525468     t=     2021.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33237 E=    -120.932942507142     steps=   60 RMS= 0.55575E-02 Markov E=    -120.934250525468     t=     2021.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33238 E=    -119.131934485718     steps=  106 RMS= 0.73092E-02 Markov E=    -120.932942507142     t=     2021.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33239 E=    -120.378767105482     steps=   70 RMS= 0.63116E-02 Markov E=    -120.932942507142     t=     2021.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33240 E=    -120.932717570453     steps=   56 RMS= 0.72923E-02 Markov E=    -120.932942507142     t=     2021.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33241 E=    -119.158336497999     steps=  148 RMS= 0.63644E-02 Markov E=    -120.932717570453     t=     2021.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33242 E=    -120.385519028822     steps=   74 RMS= 0.67712E-02 Markov E=    -120.932717570453     t=     2021.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33243 E=    -120.932072587689     steps=   65 RMS= 0.72083E-02 Markov E=    -120.932717570453     t=     2021.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33244 E=    -119.809542514726     steps=  244 RMS= 0.43434E-02 Markov E=    -120.932072587689     t=     2021.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33245 E=    -120.934084787830     steps=   51 RMS= 0.51017E-02 Markov E=    -120.932072587689     t=     2021.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33246 E=    -119.725310242497     steps=   82 RMS= 0.59365E-02 Markov E=    -120.934084787830     t=     2021.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33247 E=    -120.934803683975     steps=   70 RMS= 0.66716E-02 Markov E=    -120.934084787830     t=     2021.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33248 E=    -120.139640468653     steps=  156 RMS= 0.63292E-02 Markov E=    -120.934803683975     t=     2021.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33249 E=    -119.519086711791     steps=   85 RMS= 0.65806E-02 Markov E=    -120.934803683975     t=     2021.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33250 E=    -120.934105665019     steps=   64 RMS= 0.60502E-02 Markov E=    -120.934803683975     t=     2021.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33251 E=    -120.933760805946     steps=   59 RMS= 0.59285E-02 Markov E=    -120.934105665019     t=     2021.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33252 E=    -119.722060448047     steps=  150 RMS= 0.42202E-02 Markov E=    -120.933760805946     t=     2021.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33253 E=    -120.934406844334     steps=   67 RMS= 0.48287E-02 Markov E=    -120.933760805946     t=     2021.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33254 E=    -120.307983960613     steps=  107 RMS= 0.73104E-02 Markov E=    -120.934406844334     t=     2022.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33255 E=    -119.571249669589     steps=   68 RMS= 0.54997E-02 Markov E=    -120.934406844334     t=     2022.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33256 E=    -119.396480514362     steps=  132 RMS= 0.78348E-02 Markov E=    -120.934406844334     t=     2022.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33257 E=    -119.217522110410     steps=   84 RMS= 0.65321E-02 Markov E=    -120.934406844334     t=     2022.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33258 E=    -119.612843696683     steps=   94 RMS= 0.53111E-02 Markov E=    -120.934406844334     t=     2022.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33259 E=    -120.764011630247     steps=   60 RMS= 0.57176E-02 Markov E=    -120.934406844334     t=     2022.2
guidesymopt> initial guidesym value for identity orientation=    -20.00482060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78836636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74712573     iterations=    16 aa     -2.43954        -1.51564        -1.43042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76259491     iterations=     8 aa    -0.959626        0.145584        -1.61409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08327005     iterations=    13 aa      1.86748       -0.532696       -0.727208    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03618859     iterations=     8 aa     0.671608        0.251762        0.465365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73382102     iterations=     9 aa      2.44390        0.210917        0.746966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76259491     iterations=    14 aa      1.60539         1.62352        0.781815E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76259491     iterations=    11 aa     0.703824         2.24092        0.562966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08760994     iterations=     8 aa     0.942333         1.16079         1.76682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27683289     iterations=     8 aa    -0.216055       -0.126890E-01    -1.77543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72584799     iterations=     9 aa    -0.438162        -1.10482        -1.78053    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78836636     iterations=    16 aa    -0.118014         1.11990         1.91799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11722706     iterations=     8 aa    -0.159954        0.333849         2.86896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03760368     iterations=    10 aa     -2.25183         1.09775        -1.67278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20249082     iterations=    10 aa     0.480518E-01     2.79871       -0.817156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76259491     iterations=     9 aa     0.397574        -1.02686         2.25922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72584799     iterations=    15 aa      1.23590        0.244510         2.06584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34400864     iterations=    12 aa     -1.36562        0.644838         1.54639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76259491     iterations=    14 aa      1.69971         1.52272        0.149443E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76259491     iterations=    18 aa    -0.971144        0.282772        -1.85633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39401210     iterations=    17 aa      1.47515        0.295110        0.279547    
guidesymopt> BEST orientation guidesym value     -20.78836636     for aa     0.9838467219        0.8139217253E-01    -1.000445557     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7640116     RMS=    0.5717639149E-02
guidesymcheck> mean and sd:         0.4476400612        0.2826884189 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4617146406        0.3126543221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5390212674        2.2462237754       -3.3644755488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33260 E=    -119.623774836569     steps=  100 RMS= 0.57211E-02 Markov E=    -120.764011630247     t=     2022.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33261 E=    -120.801393682311     steps=  108 RMS= 0.62706E-02 Markov E=    -120.764011630247     t=     2022.4
guidesymopt> initial guidesym value for identity orientation=    -20.03770341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36555623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17025967     iterations=    15 aa     0.997438         2.25581         1.50227    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84259523     iterations=    12 aa    -0.774498        0.518593        0.727504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38906401     iterations=    18 aa     0.703288        0.393347        -1.15496    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85862399     iterations=    13 aa     -2.01602       -0.902020       -0.155584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56117817     iterations=    12 aa     0.574674        -1.97303        0.710228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56749104     iterations=    17 aa     0.863300         2.15443        0.505602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56117817     iterations=     9 aa    -0.609819         1.11426         1.35627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77123933     iterations=    10 aa     0.820451         2.40166        -1.25413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84259523     iterations=    17 aa    -0.331258E-01    0.954634        -1.02811    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85862399     iterations=    14 aa     -1.08098        -1.98890        0.562145    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85862399     iterations=    11 aa     -2.29315        0.279935       -0.737063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21285837     iterations=     8 aa    -0.826202        -1.71019         1.55036    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85862399     iterations=    18 aa    -0.449195        -2.31504        0.872009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56749104     iterations=    12 aa    -0.380997         2.47554        0.995378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21285837     iterations=    23 aa     0.966582        -1.47887        -1.64029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27877770     iterations=     8 aa     0.144332       -0.911180       -0.316101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60083178     iterations=    15 aa     -2.24087        0.352112        0.886962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36555623     iterations=    11 aa    -0.386977         1.61198         1.81122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77123933     iterations=     9 aa     -1.73132        -2.17483         1.45695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77123933     iterations=    11 aa     -2.30533       -0.426390        0.924673    
guidesymopt> BEST orientation guidesym value     -20.85862399     for aa    -0.4491950070        -2.315039515        0.8720088712     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8013937     RMS=    0.6270581063E-02
guidesymcheck> mean and sd:         0.4495175373        0.3220304286 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4422506059        0.3020903722 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33262 E=    -120.799721787624     steps=   61 RMS= 0.79231E-02 Markov E=    -120.801393682311     t=     2022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33263 E=    -120.056894803245     steps=   50 RMS= 0.65927E-02 Markov E=    -120.799721787624     t=     2022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33264 E=    -120.253234883160     steps=   64 RMS= 0.74006E-02 Markov E=    -120.799721787624     t=     2022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33265 E=    -119.792475797171     steps=   96 RMS= 0.74830E-02 Markov E=    -120.799721787624     t=     2022.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33266 E=    -119.863165322865     steps=   60 RMS= 0.67256E-02 Markov E=    -120.799721787624     t=     2022.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33267 E=    -120.235384612461     steps=   89 RMS= 0.76076E-02 Markov E=    -120.799721787624     t=     2022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33268 E=    -120.280891046308     steps=   58 RMS= 0.63286E-02 Markov E=    -120.799721787624     t=     2022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33269 E=    -120.800927005258     steps=   85 RMS= 0.71722E-02 Markov E=    -120.799721787624     t=     2022.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33270 E=    -120.681951220689     steps=   66 RMS= 0.64804E-02 Markov E=    -120.800927005258     t=     2022.8
guidesymopt> initial guidesym value for identity orientation=    -19.98091376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86291787    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29590990     iterations=     7 aa     -1.01904        -2.81088        0.861418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06217454     iterations=    15 aa      1.54078        0.261614        0.996418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60851486     iterations=     8 aa      1.55992        -1.80095       -0.127517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52507971     iterations=     8 aa      1.07985        0.267313         1.68889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60851486     iterations=    13 aa    -0.843208       -0.597622E-01     1.50317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52507971     iterations=    14 aa      1.03769       -0.290775E-01     1.20253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10183353     iterations=     8 aa     -1.44658         1.04009        -1.72656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52507971     iterations=    11 aa     0.705794         2.39717        -1.21370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38737003     iterations=    17 aa      2.22759        0.786476       -0.414588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29590990     iterations=    12 aa     0.288373        0.791478         2.91494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29590990     iterations=     6 aa     0.547050        0.300985         1.54708    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86291787     iterations=    15 aa     0.815485        0.403781       -0.119945    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86291787     iterations=     7 aa     -2.30914        0.291164       -0.688257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11891728     iterations=    18 aa      1.45894         1.75740         1.22545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42380351     iterations=    19 aa     -2.38037       -0.165063         1.15197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42380351     iterations=    11 aa     0.501478       -0.886063       -0.142157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13081355     iterations=     8 aa     0.199987         1.28299        -1.62888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37099234     iterations=    12 aa     0.676870         2.17637        0.440326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06217454     iterations=    11 aa     -1.68317       -0.733370         1.27485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13141243     iterations=     7 aa    -0.641489E-01    -1.31334        0.519590    
guidesymopt> BEST orientation guidesym value     -20.86291787     for aa     0.8154845858        0.4037807051       -0.1199447873     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6819512     RMS=    0.6480366038E-02
guidesymcheck> mean and sd:         0.4478341149        0.3152115769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6440081928        1.6440081928       -3.6891322948
guidesymcheck> mean and sd:         0.4447786776        0.3006437029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4636251228        1.8372598282       -3.5792121132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33271 E=    -119.859569817783     steps=  104 RMS= 0.76100E-02 Markov E=    -120.681951220689     t=     2022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33272 E=    -120.092378942157     steps=   92 RMS= 0.75546E-02 Markov E=    -120.681951220689     t=     2022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33273 E=    -120.689005498194     steps=   59 RMS= 0.64934E-02 Markov E=    -120.681951220689     t=     2023.0
guidesymopt> initial guidesym value for identity orientation=    -20.07839088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54281648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33986641     iterations=     8 aa     -2.23744       -0.356587        -1.35939    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18101477     iterations=    14 aa      2.00713        0.835401       -0.770799E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41113579     iterations=     7 aa    -0.727448        0.297415        0.533409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26263853     iterations=    21 aa    -0.533624E-01     2.31371         1.93178    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63618014     iterations=    21 aa     -1.11421       -0.603387E-01     1.92657    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63618014     iterations=    16 aa      2.05777       -0.978722        0.604757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34237686     iterations=    16 aa    -0.919793        0.568299        -2.40585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18101477     iterations=    11 aa      1.19894         1.91489        0.680268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17084623     iterations=    11 aa     -1.62242        -2.26986       -0.961848E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23931303     iterations=    10 aa     -2.52565        0.499684        0.559079E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17084623     iterations=    11 aa    -0.513073        -2.74553        0.121227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54281648     iterations=    11 aa     -1.68987        -2.29948         1.48734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55111781     iterations=    17 aa     -1.83954       -0.952078       -0.273100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18101477     iterations=    21 aa    -0.737075       -0.650992        0.592848    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82308317     iterations=    24 aa     0.910327E-01     1.01394         1.71585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90424234     iterations=    15 aa     -2.28188        -1.67295        -2.10461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41113579     iterations=     8 aa      2.39320       -0.372029        0.487559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06098792     iterations=    15 aa     -1.83579        -1.30296         1.82070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34237686     iterations=    18 aa      1.97795        -2.08018        -1.24128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54281648     iterations=    12 aa    -0.159244        -1.11848        -1.81302    
guidesymopt> BEST orientation guidesym value     -20.82308317     for aa     0.9103272585E-01     1.013938544         1.715853460     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6890055     RMS=    0.6493360304E-02
guidesymcheck> mean and sd:         0.4702576550        0.3780810707 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.7411355107        1.7411355107       -3.7407794198
       7        2.0276464140        2.0276464140       -3.7688598534
guidesymcheck> suggest replacing atom        7 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33274 E=     -119.4832493308 steps=  117 RMS= 0.72233E-02                               t=     2023.1
guidesymcheck> suggest replacing atom       64 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33275 E=     -120.1877197822 steps=  126 RMS= 0.75825E-02                               t=     2023.2
guidesymcheck> mean and sd:         0.4679594256        0.3356289955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33276 E=    -120.188869829900     steps=   57 RMS= 0.49454E-02 Markov E=    -120.689005498194     t=     2023.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33277 E=    -120.375692570791     steps=   82 RMS= 0.75375E-02 Markov E=    -120.689005498194     t=     2023.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33278 E=    -120.688755072859     steps=   87 RMS= 0.61986E-02 Markov E=    -120.689005498194     t=     2023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33279 E=    -119.040485196014     steps=   93 RMS= 0.51349E-02 Markov E=    -120.688755072859     t=     2023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33280 E=    -120.689389225929     steps=   61 RMS= 0.64284E-02 Markov E=    -120.688755072859     t=     2023.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33281 E=    -119.664720151926     steps=   75 RMS= 0.46613E-02 Markov E=    -120.689389225929     t=     2023.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33282 E=    -120.234604249286     steps=  159 RMS= 0.50317E-02 Markov E=    -120.689389225929     t=     2023.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33283 E=    -120.431253477393     steps=   59 RMS= 0.77360E-02 Markov E=    -120.689389225929     t=     2023.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33284 E=    -119.888302372561     steps=   67 RMS= 0.73188E-02 Markov E=    -120.689389225929     t=     2023.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33285 E=    -119.676990313820     steps=   82 RMS= 0.72594E-02 Markov E=    -120.689389225929     t=     2023.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33286 E=    -120.640578785738     steps=   90 RMS= 0.42546E-02 Markov E=    -120.689389225929     t=     2023.7
guidesymopt> initial guidesym value for identity orientation=    -19.79679101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28285349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97118527     iterations=    16 aa     -1.59864        -2.51285       -0.747905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72908586     iterations=    12 aa      1.47071         1.47455       -0.708964    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54111623     iterations=    19 aa     -2.39245        0.407606       -0.998425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97732427     iterations=    11 aa     -2.62685        0.216602        0.370599E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99907101     iterations=    15 aa      1.22509         2.32465        -1.82246    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54111623     iterations=    11 aa    -0.527744        -2.21712        0.589841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49880116     iterations=    17 aa     -1.37585         2.57885        -1.39211    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54111623     iterations=    12 aa     0.697327        0.615037       -0.132750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34526115     iterations=    21 aa     0.301649        0.943688        -2.32126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97284557     iterations=     7 aa     -1.40940         1.36059         1.22891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97284557     iterations=    10 aa      1.96265       -0.176932         2.41929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49880116     iterations=    10 aa     0.949996       -0.175957E-01    -1.15162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97000766     iterations=    27 aa     -1.67291         2.52342        0.912681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06638657     iterations=    20 aa     0.392163        -1.39024       -0.857844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09614982     iterations=    11 aa     -1.62247        0.386202         1.90488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16366370     iterations=    14 aa    -0.686116       -0.679968        0.694483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96981548     iterations=    10 aa    -0.706165        0.982126        0.562105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83737424     iterations=    12 aa    -0.483060        -2.36953       -0.211084    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54111623     iterations=    13 aa    -0.572441         1.06608         2.30577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78936839     iterations=     9 aa     -2.01559        0.714574         1.02498    
guidesymopt> BEST orientation guidesym value     -20.54111623     for aa    -0.5277444142        -2.217124142        0.5898405594     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6405788     RMS=    0.4254577210E-02
guidesymcheck> mean and sd:         0.5098779026        0.3844327281 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1362814088        2.1362814088       -2.7032617922
guidesymcheck> mean and sd:         0.4920545219        0.3217619395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33287 E=    -118.448956415394     steps=  151 RMS= 0.73436E-02 Markov E=    -120.640578785738     t=     2023.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33288 E=    -119.301807829686     steps=   96 RMS= 0.68977E-02 Markov E=    -120.640578785738     t=     2023.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33289 E=    -120.295235409168     steps=  118 RMS= 0.64773E-02 Markov E=    -120.640578785738     t=     2023.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33290 E=    -119.681617839062     steps=  116 RMS= 0.75626E-02 Markov E=    -120.640578785738     t=     2024.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33291 E=    -120.640584055794     steps=   57 RMS= 0.79355E-02 Markov E=    -120.640578785738     t=     2024.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33292 E=    -120.020325906216     steps=   78 RMS= 0.68195E-02 Markov E=    -120.640584055794     t=     2024.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33293 E=    -119.780959893461     steps=  114 RMS= 0.71496E-02 Markov E=    -120.640584055794     t=     2024.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33294 E=    -119.912693473095     steps=   74 RMS= 0.61567E-02 Markov E=    -120.640584055794     t=     2024.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33295 E=    -119.294267451841     steps=   76 RMS= 0.66307E-02 Markov E=    -120.640584055794     t=     2024.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33296 E=    -120.863623145650     steps=  101 RMS= 0.60363E-02 Markov E=    -120.640584055794     t=     2024.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.77960747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25568623    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53162448     iterations=    14 aa    -0.168502         1.05986         1.79798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05453856     iterations=     9 aa     -1.05467        0.925603         1.12954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29118361     iterations=     8 aa    -0.572501        0.701730       -0.532684E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48270630     iterations=    15 aa    -0.560514        0.965764         2.25110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90985165     iterations=    13 aa    -0.114418       -0.195077         1.51886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47875445     iterations=    13 aa     -2.04482        0.775883        0.342946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71487691     iterations=     7 aa    -0.797477       -0.961938         1.53630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10100193     iterations=    12 aa     -1.11669        -1.00450        0.931148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47875445     iterations=     7 aa     -1.98223        0.905114        0.268523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48270630     iterations=    18 aa     -2.43434         1.02927        -1.17850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29118361     iterations=     8 aa      2.40577        0.127965E-01    0.889350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35658476     iterations=    20 aa      2.35852       -0.932001        -1.21033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92116447     iterations=    10 aa      2.03799        0.917794        -1.11443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48270630     iterations=    15 aa     0.421422        0.770174        0.366810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82826638     iterations=    10 aa     0.685409         1.38866       -0.284558E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29118361     iterations=    12 aa    -0.879921        0.334352        0.918708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35658476     iterations=    21 aa    -0.803897       -0.517196       -0.465933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34486676     iterations=    12 aa    -0.159341        -1.30222        -1.63372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90985165     iterations=     8 aa      2.57639         1.41850        0.675532E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53162448     iterations=    17 aa    -0.230399         1.06842         1.89581    
guidesymopt> BEST orientation guidesym value     -20.53162448     for aa    -0.2303985211         1.068418108         1.895813459     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8636231     RMS=    0.6036304980E-02
guidesymcheck> mean and sd:         0.4969127300        0.3674272208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5014430304        0.4031631407 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7746619130        2.1197212982       -3.5656913444
      44        1.9299948578        2.2469004036       -2.4513597640
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33297 E=     -120.3382119562 steps=   72 RMS= 0.78836E-02                               t=     2024.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33298 E=     -119.8083640230 steps=   74 RMS= 0.74425E-02                               t=     2024.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33299 E=    -119.736767018670     steps=  117 RMS= 0.60577E-02 Markov E=    -120.863623145650     t=     2024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33300 E=    -120.788231584100     steps=   81 RMS= 0.72645E-02 Markov E=    -120.863623145650     t=     2024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33301 E=    -120.034227684812     steps=   66 RMS= 0.78615E-02 Markov E=    -120.863623145650     t=     2024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33302 E=    -120.416436900569     steps=   98 RMS= 0.71823E-02 Markov E=    -120.863623145650     t=     2024.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33303 E=    -119.802470812803     steps=  197 RMS= 0.71813E-02 Markov E=    -120.863623145650     t=     2024.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33304 E=    -120.722780839540     steps=   74 RMS= 0.68061E-02 Markov E=    -120.863623145650     t=     2024.8
guidesymopt> initial guidesym value for identity orientation=    -19.82494398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49296694    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62018724     iterations=    10 aa     0.674963        0.580537        0.583978E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62018724     iterations=    11 aa    -0.134212        -2.40581        0.852790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44775453     iterations=     8 aa    -0.986677        0.126060         1.47949    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62018724     iterations=     9 aa     0.636706E-02     1.00997         1.63932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31872565     iterations=    17 aa    -0.378005        0.860062        -1.12001    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62018724     iterations=     8 aa     0.821229        -1.12207        -2.91188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44766765     iterations=    19 aa     -1.07947         1.93621       -0.451051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44766765     iterations=    11 aa     -2.10067        0.679515        0.393037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44775453     iterations=    14 aa     0.835659        0.911677        -2.52347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30842904     iterations=    14 aa     0.576478E-01     2.49715         1.15360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08119570     iterations=    11 aa    -0.942432         2.74693       -0.208472E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17698702     iterations=     8 aa     0.171160         2.17681        -1.81752    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44775453     iterations=    11 aa     -1.02791        0.104654E-01     1.69208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98620387     iterations=     6 aa     0.682132        0.447465        -1.92392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20763294     iterations=     7 aa     0.418773        -1.90590        0.548477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09538073     iterations=     9 aa     0.366685       -0.862790       -0.315894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81624298     iterations=     9 aa      1.74538         1.07357        0.913265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04513263     iterations=    13 aa    -0.443611        -1.67609         1.83843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09538073     iterations=    10 aa      1.85019         1.88505        -1.29770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07545688     iterations=    11 aa     0.354470        0.487780         2.15833    
guidesymopt> BEST orientation guidesym value     -20.62018724     for aa     0.6749629907        0.5805373743        0.5839780143E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7227808     RMS=    0.6806119925E-02
guidesymcheck> mean and sd:         0.4666947715        0.3856132128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8623500295        1.8623500295       -3.5249580866
guidesymcheck> mean and sd:         0.4480205398        0.3544975402 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5318537027        1.7948749982       -2.4625571820
      18        1.6752475795        2.2609064879       -3.5449400947
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33305 E=     -119.7338335121 steps=   50 RMS= 0.57495E-02                               t=     2024.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33306 E=     -120.2360571847 steps=   54 RMS= 0.63412E-02                               t=     2024.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33307 E=    -119.272304905046     steps=   62 RMS= 0.63083E-02 Markov E=    -120.722780839540     t=     2024.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33308 E=    -120.416139711303     steps=   95 RMS= 0.66394E-02 Markov E=    -120.722780839540     t=     2024.9
guidesymopt> initial guidesym value for identity orientation=    -19.88464252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55023509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11802702     iterations=    14 aa     0.236627       -0.155147        0.489552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24064151     iterations=     9 aa    -0.598426        -1.73912       -0.139670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50863329     iterations=    12 aa    -0.499296        -1.18128        -2.33252    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60605814     iterations=    17 aa     -1.04119       -0.197818         2.21427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17659788     iterations=    13 aa      1.00208         1.38871         2.38728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17162420     iterations=     9 aa     0.133872       -0.281388        -2.38290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24064151     iterations=    12 aa      1.20248        0.765187        -1.30190    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60605814     iterations=    25 aa      1.29820        -1.90410        0.340951E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50863329     iterations=    11 aa      1.01780       -0.111077         1.03251    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82396965     iterations=    11 aa     -1.44470        -1.70662        0.228888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99988361     iterations=     9 aa    -0.273673E-01    0.162716        -1.93234    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82396965     iterations=    10 aa      1.01411       -0.341366        -1.80860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50863329     iterations=    15 aa     0.416533       -0.918807       -0.867941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10416539     iterations=    16 aa      1.84739       -0.549797       -0.694934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60605814     iterations=    28 aa      1.23486        -1.94549        0.434752E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13190048     iterations=    17 aa      1.67082        0.381796        0.780892E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50863329     iterations=    11 aa    -0.748277         2.10994       -0.627641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22272382     iterations=    17 aa     0.523561       -0.713645         1.68423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98693216     iterations=    12 aa    -0.137784         1.65556        -2.23736    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60605814     iterations=    27 aa     0.581598E-01    0.890522        -1.18222    
guidesymopt> BEST orientation guidesym value     -20.82396965     for aa     -1.444701179        -1.706624492        0.2288880931     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4161397     RMS=    0.6639440797E-02
guidesymcheck> mean and sd:         0.4268179396        0.3724014651 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.5527090352        1.5527090352       -3.6623097102
      44        1.9563599348        1.9563599348       -2.4845867428
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33309 E=     -119.8507083479 steps=   73 RMS= 0.57302E-02                               t=     2025.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33310 E=     -119.0477678990 steps=   64 RMS= 0.76286E-02                               t=     2025.1
guidesymcheck> mean and sd:         0.4608292670        0.4061612515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7117001467        2.9197938044       -3.4295473722
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33311 E=    -118.544132329203     steps=   68 RMS= 0.51824E-02 Markov E=    -120.416139711303     t=     2025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33312 E=    -119.672944233535     steps=   67 RMS= 0.68783E-02 Markov E=    -120.416139711303     t=     2025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33313 E=    -120.178404835340     steps=   78 RMS= 0.69467E-02 Markov E=    -120.416139711303     t=     2025.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33314 E=    -120.150678743457     steps=  144 RMS= 0.34914E-02 Markov E=    -120.416139711303     t=     2025.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33315 E=    -120.427075644221     steps=   65 RMS= 0.76002E-02 Markov E=    -120.416139711303     t=     2025.3
guidesymopt> initial guidesym value for identity orientation=    -19.89166307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43168959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24079782     iterations=    16 aa      1.50980        0.271826        0.613552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18437945     iterations=    18 aa     0.225399        0.108002        0.745462    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27666978     iterations=     9 aa    -0.928120         2.27382        0.605602    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54804178     iterations=    13 aa     -1.33245         1.72484       -0.286121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03262653     iterations=    11 aa    -0.149613       -0.107312         2.21757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21847356     iterations=     9 aa     -1.81953        0.347151         1.61711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18437945     iterations=    12 aa     0.227867       -0.118860        -1.10027    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54804178     iterations=    18 aa      1.21302         2.33637        -1.37399    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81224229     iterations=    12 aa    -0.617377        -2.23939        0.697586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60373794     iterations=     9 aa     -1.07120       -0.474473         2.65739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16838257     iterations=     8 aa      2.18616       -0.393821         1.63035    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81224229     iterations=    11 aa      1.00765       -0.219093        -1.58662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60373794     iterations=     8 aa     -1.77345        -2.00851        -1.11875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60373794     iterations=    10 aa    -0.320227        0.762699       -0.281006    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81224229     iterations=    17 aa     0.683668        0.610728        0.153475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60373794     iterations=    13 aa      2.14772        -1.04493        0.564703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18541060     iterations=    12 aa    -0.206116        -2.07242        -1.39591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21847356     iterations=     7 aa     0.105234E-01    -1.58238       -0.471431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03262653     iterations=     8 aa    -0.157792       -0.329289E-01     1.38677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24079782     iterations=    12 aa    -0.972491         1.49286        -1.18086    
guidesymopt> BEST orientation guidesym value     -20.81224229     for aa      1.007648427       -0.2190932469        -1.586618701     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4270756     RMS=    0.7600229369E-02
guidesymcheck> mean and sd:         0.4666263656        0.4119336781 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4335400775        0.3797927924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.0428247390        2.2284874894       -2.4747626040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33316 E=    -120.426342385397     steps=   67 RMS= 0.64053E-02 Markov E=    -120.427075644221     t=     2025.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33317 E=    -120.242623170764     steps=  139 RMS= 0.72318E-02 Markov E=    -120.426342385397     t=     2025.5
guidesymopt> initial guidesym value for identity orientation=    -19.83740313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52800606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30350793     iterations=    14 aa      2.20113       -0.468363        -1.25130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93152285     iterations=     6 aa      3.00621       -0.172757       -0.190731    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60090070     iterations=    17 aa     -1.56516         1.49411       -0.866906E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26294641     iterations=    17 aa      1.17942         1.83150        0.322446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87676988     iterations=    12 aa     -2.03551        0.750250        -2.12185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94746622     iterations=     8 aa     0.426756       -0.513248         1.84405    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65956253     iterations=    15 aa     0.376779        0.880338        0.841978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52800606     iterations=    12 aa     0.752094E-01     1.03375        -1.55802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86480829     iterations=    12 aa    -0.135124         2.56771        0.277675E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96890369     iterations=    10 aa     0.772079        0.901357         1.47484    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65956253     iterations=    12 aa     0.374602        0.881663        0.846830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96637002     iterations=    11 aa      2.43676        0.197619        -1.43237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96890369     iterations=     7 aa     0.324651        -1.41630        -2.41621    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65956253     iterations=    11 aa      1.01653       -0.573781E-01    -1.41523    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65956253     iterations=    12 aa     -2.32214        0.878258        -1.09009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94371342     iterations=    10 aa    -0.450663       -0.265314        0.197585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52800606     iterations=    17 aa      2.39027        0.239889        0.935299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23247569     iterations=     9 aa     0.740473        -1.65336       -0.520572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93117426     iterations=    12 aa      1.37060        0.230497       -0.797139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26294641     iterations=    10 aa      1.91771        -1.92637        -1.44862    
guidesymopt> BEST orientation guidesym value     -20.65956253     for aa      1.016527385       -0.5737811324E-01    -1.415228488     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2426232     RMS=    0.7231765418E-02
guidesymcheck> mean and sd:         0.4415543184        0.3813276235 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6057845282        1.6057845282       -3.5201289711
      53        1.7918076015        1.7918076015       -3.5502815995
guidesymcheck> suggest replacing atom       53 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33318 E=     -119.2240018644 steps=  141 RMS= 0.74422E-02                               t=     2025.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33319 E=     -119.4811777014 steps=   58 RMS= 0.61884E-02                               t=     2025.6
guidesymcheck> mean and sd:         0.4344232588        0.3803497309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.2766142531        2.5082967827       -2.6762629725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33320 E=    -119.479620412407     steps=   50 RMS= 0.77152E-02 Markov E=    -120.242623170764     t=     2025.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33321 E=    -119.346469059255     steps=  100 RMS= 0.78418E-02 Markov E=    -120.242623170764     t=     2025.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33322 E=    -120.379865501299     steps=  161 RMS= 0.62383E-02 Markov E=    -120.242623170764     t=     2025.8
guidesymopt> initial guidesym value for identity orientation=    -19.87732096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11220622    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61548004     iterations=     8 aa     0.531005        -2.39754         1.06695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97619627     iterations=     8 aa      1.07780        0.864900       -0.154268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49698368     iterations=     9 aa      1.26617         1.53652        0.544981E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59557268     iterations=    15 aa    -0.348148         2.18886       -0.804185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97959261     iterations=    14 aa      1.33260        -1.42706         1.40820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91409457     iterations=    22 aa    -0.309222        -1.18190       -0.404940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09293805     iterations=     9 aa     -1.83019        0.281628         1.62868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59557268     iterations=    13 aa      1.16694        0.493278         2.00338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19317818     iterations=     8 aa      1.00931        0.559168       -0.773067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46972925     iterations=    20 aa      2.20190       -0.703369        0.435004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49698368     iterations=    11 aa     -1.06394       -0.506946       -0.698550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09293805     iterations=    15 aa    -0.786684        -1.52537        -1.25050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46972925     iterations=    38 aa     0.635701        -2.25704       -0.586251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97619627     iterations=     8 aa     0.128871         1.48122         1.18145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59557268     iterations=    16 aa     -1.96309        -1.75286         1.48966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24339388     iterations=     7 aa    -0.804073        -1.31697         1.35745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46972925     iterations=    20 aa    -0.431393E-01    0.961596        -1.48724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91409457     iterations=     9 aa    -0.992843       -0.898487        -1.40112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59557268     iterations=    15 aa    -0.437738         2.15900       -0.757627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11220622     iterations=     9 aa    -0.111817       -0.193006        -3.03922    
guidesymopt> BEST orientation guidesym value     -20.61548004     for aa     0.5310050741        -2.397539111         1.066948326     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3798655     RMS=    0.6238304761E-02
guidesymcheck> mean and sd:         0.4574897247        0.3876024668 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8866999239        1.8866999239       -2.2324834930
guidesymcheck> mean and sd:         0.4720363068        0.3795074860 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33323 E=    -119.490365292764     steps=   85 RMS= 0.74811E-02 Markov E=    -120.379865501299     t=     2025.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33324 E=    -119.713277518861     steps=   66 RMS= 0.73343E-02 Markov E=    -120.379865501299     t=     2025.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33325 E=    -119.236330101609     steps=  178 RMS= 0.73396E-02 Markov E=    -120.379865501299     t=     2026.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33326 E=    -120.376653840409     steps=   73 RMS= 0.74124E-02 Markov E=    -120.379865501299     t=     2026.0
guidesymopt> initial guidesym value for identity orientation=    -19.88282856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13244557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91291423     iterations=     8 aa     -1.65097       -0.198772        -2.38230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09552753     iterations=    12 aa     -1.05807        -1.43960        -1.47763    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46281570     iterations=    13 aa     -1.89999        -2.12278        -1.31957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05687624     iterations=     7 aa    -0.837024E-01     1.24124        0.443895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96566291     iterations=    14 aa      1.11374        0.108193         2.23936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91291423     iterations=    18 aa      2.21607        0.692616        -1.51900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95561520     iterations=     6 aa     -2.27743        0.242858         1.21053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01359560     iterations=     8 aa     0.279096       -0.538817         1.58130    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46933689     iterations=    19 aa      1.51845        -1.85768       -0.325521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24790116     iterations=    14 aa     -1.34268       -0.384928        0.144247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09552753     iterations=     8 aa    -0.553816         1.47265        0.364418E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59052762     iterations=    11 aa     0.926042         2.30183        -1.33116    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59052762     iterations=    11 aa     0.127075        -1.11856        -1.33703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19346440     iterations=    20 aa      1.34296       -0.950066        -2.63379    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59052762     iterations=    10 aa    -0.271947         2.21685       -0.847507    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61724324     iterations=    17 aa     -1.73718        -1.36248       -0.980559E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92561136     iterations=    10 aa    -0.163250        0.203981       -0.156634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86293902     iterations=    11 aa     -1.86154        0.787687       -0.672154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95561520     iterations=     6 aa     0.489760       -0.992532        0.368109E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61724324     iterations=     9 aa     -1.48029        -1.63767        0.921296E-01
guidesymopt> BEST orientation guidesym value     -20.61724324     for aa     -1.480287139        -1.637673974        0.9212961600E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3766538     RMS=    0.7412449142E-02
guidesymcheck> mean and sd:         0.4582221508        0.3860986639 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8321769042        1.8321769042       -2.2338335404
guidesymcheck> mean and sd:         0.4723879956        0.3793016523 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33327 E=    -120.798038841037     steps=  110 RMS= 0.67822E-02 Markov E=    -120.376653840409     t=     2026.1
guidesymopt> initial guidesym value for identity orientation=    -20.04077247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57994495    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39913023     iterations=    12 aa     -1.00615       -0.528557       -0.332300    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73502128     iterations=    11 aa    -0.240428        -2.42725       -0.862078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73502128     iterations=    10 aa     0.465814         1.00050        -2.21373    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15429387     iterations=    10 aa    -0.908154        -1.44148         1.40584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28364253     iterations=    10 aa    -0.303593         1.40713        0.158210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83671921     iterations=     8 aa      1.97584        0.147636         1.60767    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73502128     iterations=    11 aa     0.747145         3.28018         1.30657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21007043     iterations=    28 aa    -0.426643E-02    -3.17306        0.177413    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73502128     iterations=     6 aa    -0.856165        -2.40285        -1.06065    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83257126     iterations=    17 aa     0.399017        0.851452        0.655639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93818388     iterations=    11 aa     -1.02829         1.31524        0.432918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27600260     iterations=     9 aa      2.15105        0.949341         1.31986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57083717     iterations=    10 aa     0.270822        -1.07040        -1.07243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84259091     iterations=    15 aa     0.223425       -0.776926        -2.71090    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83257126     iterations=     9 aa     0.612833        -2.39430         1.06015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06043273     iterations=    20 aa      1.34862        -2.60919       -0.192202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19480790     iterations=     7 aa     -1.35806         1.09430        -1.50619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57083717     iterations=    13 aa     -1.47996         1.48580       -0.702486E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57994495     iterations=     6 aa    -0.814655E-01    -1.05181         1.11227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57083717     iterations=    10 aa     0.950170       -0.464198        0.498047    
guidesymopt> BEST orientation guidesym value     -20.83257126     for aa     0.6128325372        -2.394295084         1.060151789     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7980388     RMS=    0.6782222219E-02
guidesymcheck> mean and sd:         0.4169307462        0.3409145331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5954938751        1.5954938751       -2.7780109589
guidesymcheck> mean and sd:         0.4136601206        0.3282274440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5766309701        1.8417585718       -3.5231166709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33328 E=    -120.377164313892     steps=   64 RMS= 0.49456E-02 Markov E=    -120.798038841037     t=     2026.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33329 E=    -118.666673934693     steps=  124 RMS= 0.76866E-02 Markov E=    -120.798038841037     t=     2026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33330 E=    -119.274055163043     steps=   90 RMS= 0.78262E-02 Markov E=    -120.798038841037     t=     2026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33331 E=    -119.393557775942     steps=  136 RMS= 0.69413E-02 Markov E=    -120.798038841037     t=     2026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33332 E=    -120.793156407730     steps=  101 RMS= 0.57478E-02 Markov E=    -120.798038841037     t=     2026.5
guidesymopt> initial guidesym value for identity orientation=    -20.06609264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56585146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00793189     iterations=    21 aa     -1.72257       -0.348077        0.498608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76260308     iterations=    12 aa     -1.32195       -0.904737       -0.122016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13722596     iterations=    10 aa     0.801406        -2.04607        -2.10005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84810610     iterations=     9 aa     0.363985       -0.656208        -1.92542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50734763     iterations=    13 aa    -0.664943        0.760387         2.60063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12951145     iterations=     7 aa      1.11082        -1.52694        -1.56154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27702733     iterations=    14 aa      2.16416        0.556176E-01    -2.45892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94725939     iterations=     8 aa    -0.968298       -0.905092         1.29656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54468113     iterations=    14 aa      1.53711         2.14174        -1.50513    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56585146     iterations=    11 aa     0.793689         2.02776        0.365079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99425385     iterations=     6 aa     -1.48516        0.931761         1.84311    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85216976     iterations=    13 aa    -0.561355         1.07289         2.34288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54468113     iterations=    15 aa    -0.374774E-01    -1.17469        -1.56929    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85216976     iterations=    13 aa     -1.52327        -1.61587        0.557163E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64216761     iterations=    10 aa    -0.812986        0.377038        0.692619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98457984     iterations=     9 aa      2.40728        -2.00254       -0.823850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92596135     iterations=     9 aa      1.78681       -0.728890       -0.691619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78034874     iterations=     6 aa      1.38769        0.609993       -0.665167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13722596     iterations=     6 aa      1.20483         1.14191        0.704875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92596135     iterations=     7 aa     0.691417        -2.27002        -1.72436    
guidesymopt> BEST orientation guidesym value     -20.85216976     for aa     -1.523272624        -1.615868161        0.5571628394E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7931564     RMS=    0.5747791175E-02
guidesymcheck> mean and sd:         0.4160044935        0.3383649968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5455474666        1.5455474666       -2.7647297089
guidesymcheck> mean and sd:         0.4171099325        0.3498746630 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8086932535        2.0732876965       -3.5156437341
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33333 E=    -120.797753857209     steps=   98 RMS= 0.65593E-02 Markov E=    -120.793156407730     t=     2026.5
guidesymopt> initial guidesym value for identity orientation=    -20.09322783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59656491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30681447     iterations=    16 aa      2.00493       -0.500773         1.69512    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67414916     iterations=    13 aa     -1.01529       -0.504288         2.31101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60032719     iterations=    13 aa     -1.97832        0.787622        0.424238    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67414916     iterations=     8 aa      1.60543        -1.60282        0.117830E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89469286     iterations=    15 aa     0.134129       -0.864313        -2.58450    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67414916     iterations=     6 aa      1.21339        -1.92863       -0.225240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41635573     iterations=    12 aa      1.17421        0.169081         1.90825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03083611     iterations=     8 aa     0.617079        -1.65727        0.771340    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67414916     iterations=     9 aa     -1.16773        -2.34579        -1.15501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60032719     iterations=    17 aa     -2.01506        0.709545        0.471590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60032719     iterations=     9 aa     -1.47422         1.49728       -0.714703E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84991979     iterations=    15 aa      1.28111        -2.36497       -0.913304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09615076     iterations=    10 aa    -0.937533E-01    0.262648        -2.34681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87652777     iterations=     6 aa     0.500651       -0.732978         2.99680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26195222     iterations=     7 aa     0.100423        0.191572E-01    0.828088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09615076     iterations=     7 aa    -0.676699         3.10774        0.337320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59656491     iterations=     9 aa    -0.704786       -0.691619       -0.181713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30681447     iterations=    14 aa      1.95136       -0.583523         1.64014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60032719     iterations=    13 aa     -2.01618        -1.64357         1.47393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26195222     iterations=    12 aa     0.154539E-01   -0.128395        -2.44771    
guidesymopt> BEST orientation guidesym value     -20.67414916     for aa      1.605425383        -1.602824290        0.1178296160E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7977539     RMS=    0.6559266026E-02
guidesymcheck> mean and sd:         0.4589328642        0.3231064714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4692292306        0.3442139392 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33334 E=    -118.964958203539     steps=   83 RMS= 0.68751E-02 Markov E=    -120.797753857209     t=     2026.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33335 E=    -120.195336463307     steps=   66 RMS= 0.74891E-02 Markov E=    -120.797753857209     t=     2026.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33336 E=    -120.526833983608     steps=   80 RMS= 0.54118E-02 Markov E=    -120.797753857209     t=     2026.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33337 E=    -118.864979325858     steps=   93 RMS= 0.74476E-02 Markov E=    -120.797753857209     t=     2026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33338 E=    -120.797693760028     steps=   59 RMS= 0.58180E-02 Markov E=    -120.797753857209     t=     2026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33339 E=    -120.510800345963     steps=   76 RMS= 0.67507E-02 Markov E=    -120.797693760028     t=     2026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33340 E=    -120.797319213894     steps=   66 RMS= 0.65060E-02 Markov E=    -120.797693760028     t=     2026.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33341 E=    -120.219426988172     steps=   65 RMS= 0.58652E-02 Markov E=    -120.797319213894     t=     2026.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33342 E=    -119.911901843948     steps=   84 RMS= 0.71500E-02 Markov E=    -120.797319213894     t=     2027.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33343 E=    -119.254923394852     steps=   82 RMS= 0.79938E-02 Markov E=    -120.797319213894     t=     2027.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33344 E=    -120.341995925319     steps=   82 RMS= 0.69927E-02 Markov E=    -120.797319213894     t=     2027.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33345 E=    -120.798381026108     steps=   76 RMS= 0.54791E-02 Markov E=    -120.797319213894     t=     2027.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33346 E=    -120.798421385148     steps=   90 RMS= 0.44254E-02 Markov E=    -120.798381026108     t=     2027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33347 E=    -120.797716297457     steps=   67 RMS= 0.60405E-02 Markov E=    -120.798421385148     t=     2027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33348 E=    -117.874980758790     steps=   67 RMS= 0.75643E-02 Markov E=    -120.797716297457     t=     2027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33349 E=    -119.705939135105     steps=   93 RMS= 0.75382E-02 Markov E=    -120.797716297457     t=     2027.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33350 E=    -119.649246378133     steps=   90 RMS= 0.67577E-02 Markov E=    -120.797716297457     t=     2027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33351 E=    -119.956298734269     steps=   90 RMS= 0.54179E-02 Markov E=    -120.797716297457     t=     2027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33352 E=    -120.797405649311     steps=   84 RMS= 0.78754E-02 Markov E=    -120.797716297457     t=     2027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33353 E=    -120.797849925227     steps=   54 RMS= 0.67085E-02 Markov E=    -120.797405649311     t=     2027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33354 E=    -120.310438803263     steps=  190 RMS= 0.71018E-02 Markov E=    -120.797849925227     t=     2027.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33355 E=    -120.797791908544     steps=   67 RMS= 0.61606E-02 Markov E=    -120.797849925227     t=     2027.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33356 E=    -119.049655440223     steps=  117 RMS= 0.73193E-02 Markov E=    -120.797791908544     t=     2027.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33357 E=    -120.370734281457     steps=   73 RMS= 0.74233E-02 Markov E=    -120.797791908544     t=     2027.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33358 E=    -120.267964309808     steps=  153 RMS= 0.77414E-02 Markov E=    -120.797791908544     t=     2027.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33359 E=    -119.382914670811     steps=   95 RMS= 0.76611E-02 Markov E=    -120.797791908544     t=     2027.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33360 E=    -120.103558632923     steps=   97 RMS= 0.41607E-02 Markov E=    -120.797791908544     t=     2028.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33361 E=    -120.798557634943     steps=   59 RMS= 0.47139E-02 Markov E=    -120.797791908544     t=     2028.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33362 E=    -119.782450055847     steps=  114 RMS= 0.66577E-02 Markov E=    -120.798557634943     t=     2028.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33363 E=    -120.854801998398     steps=   86 RMS= 0.78130E-02 Markov E=    -120.798557634943     t=     2028.1
guidesymopt> initial guidesym value for identity orientation=    -20.07951663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76045911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31949245     iterations=    10 aa     -1.43418       -0.512682        0.416799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17168887     iterations=     9 aa      1.43315       -0.757005         1.19973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27098815     iterations=     8 aa      1.26687        -1.44723        0.969283    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76045911     iterations=    18 aa      2.83671         1.33224        -1.67085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46243320     iterations=    27 aa      2.14732       -0.805017        -1.22699    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76845755     iterations=     9 aa      1.16861       -0.278133        -1.90011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27098815     iterations=    10 aa     0.675193         1.21283       -0.894243    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76845755     iterations=    13 aa     0.826060        0.585060       -0.375063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27566147     iterations=    20 aa     0.177924        0.321754E-01     1.97370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70185424     iterations=     8 aa    -0.920584       -0.799706E-01     1.50797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29338888     iterations=     6 aa    -0.442053E-01    0.672844        -1.69735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17378041     iterations=     9 aa      1.02379        -1.90542        -1.25521    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17378041     iterations=    13 aa     -1.19342       -0.337923        0.639783    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76845755     iterations=    11 aa    -0.155827         1.12815         1.60463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67680392     iterations=    15 aa     0.867889        -1.01632         2.46465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70185424     iterations=    10 aa      2.44858        0.405707        0.847088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76045911     iterations=     7 aa      1.11817       -0.970431E-01     1.13296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97826842     iterations=    10 aa    -0.178866       -0.307687        -1.10662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70185424     iterations=    10 aa      1.90538        -1.31037        0.118386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70185424     iterations=    14 aa      2.42971        0.728334        0.948895    
guidesymopt> BEST orientation guidesym value     -20.76845755     for aa     0.8260600851        0.5850597308       -0.3750627283     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8548020     RMS=    0.7812978025E-02
guidesymcheck> mean and sd:         0.4548435115        0.3209134675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4388480221        1.4388480221       -3.7999282675
guidesymcheck> mean and sd:         0.4422949383        0.3086124511 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4814726748        1.5616806993       -3.7024414846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33364 E=    -119.701296988123     steps=   88 RMS= 0.63054E-02 Markov E=    -120.854801998398     t=     2028.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33365 E=    -119.865470721454     steps=   77 RMS= 0.76144E-02 Markov E=    -120.854801998398     t=     2028.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33366 E=    -120.854846669132     steps=   76 RMS= 0.79067E-02 Markov E=    -120.854801998398     t=     2028.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33367 E=    -119.311010696411     steps=   67 RMS= 0.77308E-02 Markov E=    -120.854846669132     t=     2028.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33368 E=    -120.053527866385     steps=   62 RMS= 0.60439E-02 Markov E=    -120.854846669132     t=     2028.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33369 E=    -120.350285197591     steps=   68 RMS= 0.79480E-02 Markov E=    -120.854846669132     t=     2028.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33370 E=    -120.855596400515     steps=   83 RMS= 0.61031E-02 Markov E=    -120.854846669132     t=     2028.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33371 E=    -119.701847877794     steps=  141 RMS= 0.68785E-02 Markov E=    -120.855596400515     t=     2028.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33372 E=    -120.855423852414     steps=   61 RMS= 0.65035E-02 Markov E=    -120.855596400515     t=     2028.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33373 E=    -120.855276145913     steps=   77 RMS= 0.77406E-02 Markov E=    -120.855423852414     t=     2028.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33374 E=    -120.280809180214     steps=   80 RMS= 0.60284E-02 Markov E=    -120.855276145913     t=     2028.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33375 E=    -120.855189655253     steps=   80 RMS= 0.74818E-02 Markov E=    -120.855276145913     t=     2028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33376 E=    -120.855437285067     steps=   60 RMS= 0.74800E-02 Markov E=    -120.855189655253     t=     2028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33377 E=    -120.343953452243     steps=  119 RMS= 0.67969E-02 Markov E=    -120.855437285067     t=     2028.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33378 E=    -119.045179564702     steps=  193 RMS= 0.63265E-02 Markov E=    -120.855437285067     t=     2028.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33379 E=    -120.015756643136     steps=   96 RMS= 0.72628E-02 Markov E=    -120.855437285067     t=     2029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33380 E=    -118.987116914038     steps=   77 RMS= 0.57180E-02 Markov E=    -120.855437285067     t=     2029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33381 E=    -120.855729722044     steps=   69 RMS= 0.58367E-02 Markov E=    -120.855437285067     t=     2029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33382 E=    -120.855458842603     steps=  104 RMS= 0.71137E-02 Markov E=    -120.855729722044     t=     2029.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33383 E=    -120.855772845065     steps=   75 RMS= 0.56779E-02 Markov E=    -120.855458842603     t=     2029.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33384 E=    -119.268086696934     steps=  143 RMS= 0.53464E-02 Markov E=    -120.855772845065     t=     2029.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33385 E=    -120.855254273327     steps=   62 RMS= 0.71956E-02 Markov E=    -120.855772845065     t=     2029.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33386 E=    -120.855191427632     steps=   88 RMS= 0.59103E-02 Markov E=    -120.855254273327     t=     2029.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33387 E=    -119.181902295728     steps=   68 RMS= 0.59699E-02 Markov E=    -120.855191427632     t=     2029.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33388 E=    -120.855022389677     steps=   77 RMS= 0.79764E-02 Markov E=    -120.855191427632     t=     2029.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33389 E=    -119.911213186806     steps=  131 RMS= 0.71510E-02 Markov E=    -120.855022389677     t=     2029.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33390 E=    -119.272634987728     steps=  116 RMS= 0.72115E-02 Markov E=    -120.855022389677     t=     2029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33391 E=    -118.970934774571     steps=   90 RMS= 0.71890E-02 Markov E=    -120.855022389677     t=     2029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33392 E=    -119.939926305136     steps=   97 RMS= 0.55129E-02 Markov E=    -120.855022389677     t=     2029.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33393 E=    -119.535224814840     steps=  142 RMS= 0.78755E-02 Markov E=    -120.855022389677     t=     2029.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33394 E=    -119.453314630564     steps=   71 RMS= 0.64899E-02 Markov E=    -120.855022389677     t=     2029.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33395 E=    -119.977844689079     steps=  135 RMS= 0.77411E-02 Markov E=    -120.855022389677     t=     2029.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33396 E=    -120.693216607216     steps=   60 RMS= 0.65135E-02 Markov E=    -120.855022389677     t=     2029.9
guidesymopt> initial guidesym value for identity orientation=    -19.99826994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68385105    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74729499     iterations=    19 aa    -0.589401         1.07855         2.18037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24896464     iterations=     8 aa     -2.78419         1.05741        0.742584E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60506202     iterations=    15 aa      1.54347         1.47620       -0.171515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69126232     iterations=    23 aa    -0.363610       -0.958645        -2.33567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21921665     iterations=    14 aa     0.717316        0.125391       -0.522558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99906165     iterations=     9 aa     -1.57726        -1.01170        0.162753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99906165     iterations=     7 aa     0.211640E-01     1.52874         1.85183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01830656     iterations=     9 aa    -0.905260         1.79778        0.488421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66264287     iterations=    12 aa      2.43024        0.694514E-01    0.725112    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74729499     iterations=    10 aa     -2.11557       -0.724857       -0.598660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66264287     iterations=    15 aa     0.187176        0.977189        -1.95156    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68385105     iterations=    10 aa    -0.684719        -1.23728        -2.39254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37976117     iterations=    18 aa     0.726084        -1.84443       -0.688064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31669629     iterations=    20 aa    -0.683250        -1.61897         1.66506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37976117     iterations=     7 aa     -1.12417        0.508473        0.440100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06876491     iterations=    12 aa     -1.65350       -0.742801        -1.85603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97916418     iterations=     9 aa     -1.27733        -1.50135        0.837370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06039153     iterations=    11 aa    -0.364541         1.57138        -1.57260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10188874     iterations=     8 aa    -0.937734E-01    -1.35613        0.696023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31669629     iterations=     9 aa    -0.550150        -1.72362         1.79218    
guidesymopt> BEST orientation guidesym value     -20.74729499     for aa    -0.5894008811         1.078550348         2.180367757     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6932166     RMS=    0.6513497041E-02
guidesymcheck> mean and sd:         0.4416847116        0.2966709174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3837625725        1.3837625725       -2.8698518906
guidesymcheck> mean and sd:         0.4263360006        0.2989412381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7338329838        1.9865713746       -3.5891928523
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33397 E=    -120.693545087403     steps=   51 RMS= 0.74013E-02 Markov E=    -120.693216607216     t=     2030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33398 E=    -118.940341851763     steps=   94 RMS= 0.76551E-02 Markov E=    -120.693545087403     t=     2030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33399 E=    -120.855857307134     steps=   86 RMS= 0.65157E-02 Markov E=    -120.693545087403     t=     2030.1
guidesymopt> initial guidesym value for identity orientation=    -20.00876028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15538067    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54148249     iterations=     9 aa     -1.82194         1.89898         1.44146    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06329167     iterations=    11 aa     0.937158         1.25896        -1.05526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24919206     iterations=    19 aa     -1.44997       -0.935047        0.955975    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48522715     iterations=    15 aa     -2.14037        0.300667        0.724517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96186038     iterations=    15 aa      1.25328         2.23200       -0.187562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28385979     iterations=     9 aa    -0.476257         1.15894       -0.892732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42669756     iterations=     9 aa    -0.472501       -0.787749         1.03483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28385979     iterations=    11 aa     0.428251        -2.00482       -0.898531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48522715     iterations=    10 aa    -0.128374        -1.21414        -1.66229    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54148249     iterations=     6 aa      1.09339       -0.976488         2.64163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34739156     iterations=    10 aa     0.386505        -1.06756        -3.10901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48522715     iterations=    21 aa    -0.245207        -1.23228        -1.81918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96974277     iterations=     9 aa     -1.58569       -0.242621        -2.54773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00016423     iterations=    14 aa      1.18255         3.00612        0.458201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48522715     iterations=    11 aa    -0.560470        -1.24672        -2.19948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28385979     iterations=     7 aa     0.578549E-02     1.36506        -1.56282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17025040     iterations=    10 aa     0.875799         1.59899       -0.292975E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93971751     iterations=     9 aa     -2.14625        -1.89766       -0.159155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34739156     iterations=    12 aa     -1.86746        -1.59945        0.239710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05726297     iterations=    16 aa    -0.308466        -2.51279        -1.36195    
guidesymopt> BEST orientation guidesym value     -20.54148249     for aa     -1.821942187         1.898978177         1.441464406     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8558573     RMS=    0.6515733295E-02
guidesymcheck> mean and sd:         0.4836716786        0.3329117734 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4867078493        0.3612293002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6720689988        2.4937350649       -3.4246461195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33400 E=    -120.693749735776     steps=   57 RMS= 0.72684E-02 Markov E=    -120.855857307134     t=     2030.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33401 E=    -119.759900917949     steps=  121 RMS= 0.62465E-02 Markov E=    -120.855857307134     t=     2030.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33402 E=    -120.407551166441     steps=   83 RMS= 0.77852E-02 Markov E=    -120.855857307134     t=     2030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33403 E=    -119.619040210749     steps=   79 RMS= 0.71621E-02 Markov E=    -120.855857307134     t=     2030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33404 E=    -118.764694096440     steps=  107 RMS= 0.55568E-02 Markov E=    -120.855857307134     t=     2030.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33405 E=    -119.999192648190     steps=  146 RMS= 0.70891E-02 Markov E=    -120.855857307134     t=     2030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33406 E=    -119.693797960548     steps=  107 RMS= 0.72381E-02 Markov E=    -120.855857307134     t=     2030.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33407 E=    -119.429273152371     steps=  154 RMS= 0.59643E-02 Markov E=    -120.855857307134     t=     2030.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33408 E=    -120.096787625502     steps=   84 RMS= 0.56190E-02 Markov E=    -120.855857307134     t=     2030.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33409 E=    -119.434289703993     steps=   82 RMS= 0.57258E-02 Markov E=    -120.855857307134     t=     2030.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33410 E=    -120.855631764334     steps=   69 RMS= 0.54777E-02 Markov E=    -120.855857307134     t=     2030.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33411 E=    -120.854563891963     steps=   68 RMS= 0.79521E-02 Markov E=    -120.855631764334     t=     2030.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33412 E=    -119.403457267067     steps=  125 RMS= 0.78048E-02 Markov E=    -120.854563891963     t=     2030.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33413 E=    -119.467498222566     steps=  126 RMS= 0.73400E-02 Markov E=    -120.854563891963     t=     2030.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33414 E=    -120.640293642617     steps=  188 RMS= 0.71373E-02 Markov E=    -120.854563891963     t=     2031.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33415 E=    -119.869927258000     steps=   62 RMS= 0.73891E-02 Markov E=    -120.854563891963     t=     2031.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33416 E=    -118.688391254177     steps=   93 RMS= 0.68709E-02 Markov E=    -120.854563891963     t=     2031.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33417 E=    -119.833868336546     steps=  117 RMS= 0.64845E-02 Markov E=    -120.854563891963     t=     2031.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33418 E=    -120.855708798730     steps=   56 RMS= 0.58424E-02 Markov E=    -120.854563891963     t=     2031.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33419 E=    -119.628689171178     steps=   92 RMS= 0.61938E-02 Markov E=    -120.855708798730     t=     2031.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33420 E=    -119.918073592083     steps=   87 RMS= 0.63913E-02 Markov E=    -120.855708798730     t=     2031.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33421 E=    -120.855343996775     steps=   70 RMS= 0.71635E-02 Markov E=    -120.855708798730     t=     2031.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33422 E=    -120.855764634000     steps=   87 RMS= 0.56181E-02 Markov E=    -120.855343996775     t=     2031.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33423 E=    -120.225532422324     steps=   73 RMS= 0.72885E-02 Markov E=    -120.855764634000     t=     2031.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33424 E=    -119.502265371623     steps=   61 RMS= 0.72237E-02 Markov E=    -120.855764634000     t=     2031.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33425 E=    -120.855705175181     steps=   68 RMS= 0.53083E-02 Markov E=    -120.855764634000     t=     2031.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33426 E=    -120.408067654658     steps=   68 RMS= 0.66102E-02 Markov E=    -120.855705175181     t=     2031.6
guidesymopt> initial guidesym value for identity orientation=    -20.04803221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31368947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05122962     iterations=    14 aa     -1.67697        0.789495         1.10570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16744111     iterations=    12 aa      1.48092        -1.39025       -0.969246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81409489     iterations=    20 aa      2.37400       -0.363474        -1.18103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29387028     iterations=    12 aa     -1.27774        0.259115        0.776578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35872840     iterations=    10 aa    -0.240003         2.16018        -2.30214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34882353     iterations=    11 aa    -0.465485       -0.911161        -2.05640    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57092307     iterations=    12 aa      1.06561       -0.148522        -1.69265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95549159     iterations=     8 aa      1.62530       -0.821236        -1.88352    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81409489     iterations=    22 aa     -1.01893       -0.347409        -1.08518    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18903215     iterations=    21 aa      2.06433       -0.484241         1.88878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18903215     iterations=    15 aa     -1.40694        0.951501         1.54543    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81409489     iterations=    10 aa     -1.11710       -0.141506        -1.44745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42669255     iterations=    13 aa     0.996422        0.763255        -2.34157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44511613     iterations=    16 aa     -1.19362        -2.37477        -1.12754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16744111     iterations=     8 aa      1.53330        -1.30674       -0.909013    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81409489     iterations=    14 aa      2.34240        -1.06535        -1.40234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22495724     iterations=     8 aa    -0.655517         1.38081         1.06653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57092307     iterations=    12 aa     -2.12530       -0.735929       -0.497617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57092307     iterations=     9 aa     -2.28014       -0.302661       -0.708510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39957686     iterations=    13 aa     -1.90720        -1.56868       -0.218770    
guidesymopt> BEST orientation guidesym value     -20.81409489     for aa     -1.117096503       -0.1415058721        -1.447447695     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4080677     RMS=    0.6610233606E-02
guidesymcheck> mean and sd:         0.4801530405        0.3874625887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7118636287        1.7118636287       -3.4397258665
guidesymcheck> mean and sd:         0.4514196642        0.3426216194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5014101502        1.7597882490       -3.5439397733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33427 E=    -120.603520046529     steps=   99 RMS= 0.63301E-02 Markov E=    -120.408067654658     t=     2031.7
guidesymopt> initial guidesym value for identity orientation=    -19.99849852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32853421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05588646     iterations=    11 aa    -0.212903         1.67131        -2.37563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32853421     iterations=    11 aa     -1.76828         1.68078       -0.289510E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87926810     iterations=    10 aa     0.720096         1.26851        -1.22105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03285443     iterations=     8 aa      1.60948       -0.519076         2.14850    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37212515     iterations=     9 aa     0.553007        0.823790        0.270691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18914998     iterations=    10 aa     0.910579       -0.145955        0.316919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32853421     iterations=     7 aa     0.767406        0.701236E-02     1.40787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16168772     iterations=    13 aa      1.65057        0.322285E-02   -0.205081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16476471     iterations=    10 aa     -1.63474        -2.52604       -0.340671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26241784     iterations=    16 aa      1.02733         1.33919         1.80158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15018955     iterations=     9 aa     0.572728        -1.68547        0.834365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84858622     iterations=    16 aa     -1.69982        -1.34994        -2.08262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26241784     iterations=    10 aa      1.12690       -0.910336       -0.779645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26241784     iterations=     8 aa     0.913861        -1.20206        -1.16948    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.49011591     iterations=     8 aa     -1.04215       -0.213108        -1.26259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11322144     iterations=    10 aa     -1.77368         1.25867         1.11860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35517171     iterations=    14 aa     -2.33854       -0.303935       -0.798087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16168772     iterations=    12 aa      1.54002        0.619522        0.374815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11322144     iterations=     8 aa     -2.30244        0.601042         1.48820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03285443     iterations=     8 aa      1.30794       -0.819206         1.77463    
guidesymopt> BEST orientation guidesym value     -20.49011591     for aa     -1.042149417       -0.2131079133        -1.262592238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6035200     RMS=    0.6330131083E-02
guidesymcheck> mean and sd:         0.5219897265        0.4080163485 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4960914030        0.3966082922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8531138928        2.0121905569       -3.6453220286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33428 E=    -119.867691476612     steps=  136 RMS= 0.73519E-02 Markov E=    -120.603520046529     t=     2031.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33429 E=    -120.256025037324     steps=   91 RMS= 0.74859E-02 Markov E=    -120.603520046529     t=     2031.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33430 E=    -119.890443312533     steps=   97 RMS= 0.48895E-02 Markov E=    -120.603520046529     t=     2031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33431 E=    -120.583262056017     steps=   98 RMS= 0.64247E-02 Markov E=    -120.603520046529     t=     2031.9
guidesymopt> initial guidesym value for identity orientation=    -20.14683870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29123434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46182347     iterations=    11 aa    -0.605057        0.885234E-01     1.10143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45250352     iterations=    10 aa     0.265972E-01    0.978281       -0.839562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32202087     iterations=     8 aa      2.62989         1.27625        -1.14569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83644708     iterations=    11 aa     -3.06675        0.374518E-01    0.895950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31392014     iterations=     6 aa    -0.424151        -1.97164        -2.43088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27354802     iterations=    17 aa    -0.138066        -1.15222       -0.992765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32202087     iterations=     5 aa     -1.84209         1.58455        0.380646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31392014     iterations=    11 aa     -1.14357         1.48676        -1.01930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18807319     iterations=     8 aa      1.16201         1.34766         1.10892    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57952841     iterations=    24 aa    -0.957799        0.120912         1.23355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56798055     iterations=     8 aa     -1.84222        -1.32583       -0.260192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56798055     iterations=    12 aa    -0.649806        0.969685         2.36881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18807319     iterations=    15 aa    -0.272297E-01    -2.44631        -2.23550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21730217     iterations=    11 aa     -1.14767         1.07614         1.33493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06773068     iterations=     8 aa    -0.429175       -0.416884        0.433813E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23889857     iterations=    17 aa      2.01159        -2.18097       -0.814067E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35469239     iterations=    10 aa      2.18916         2.02233        -1.11619    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57952841     iterations=    11 aa      2.24434       -0.546792        0.584505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11302756     iterations=     9 aa      1.87950        0.349126        0.230990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31392014     iterations=    11 aa    -0.620833         1.93299        -1.46857    
guidesymopt> BEST orientation guidesym value     -20.57952841     for aa      2.244342045       -0.5467921845        0.5845045985     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5832621     RMS=    0.6424719999E-02
guidesymcheck> mean and sd:         0.4637392499        0.2886551983 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5121585768        0.3975941636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0604719021        2.9433537256       -3.5350718948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33432 E=    -120.582159175699     steps=   76 RMS= 0.72433E-02 Markov E=    -120.583262056017     t=     2032.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33433 E=    -118.983351769147     steps=   71 RMS= 0.70447E-02 Markov E=    -120.582159175699     t=     2032.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33434 E=    -120.408340447255     steps=   89 RMS= 0.73695E-02 Markov E=    -120.582159175699     t=     2032.1
guidesymopt> initial guidesym value for identity orientation=    -19.88419353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41535695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35022848     iterations=     7 aa     0.582293        0.933798        -1.72942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03034967     iterations=    14 aa     0.574506        -1.33294        0.746627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94044322     iterations=     7 aa     0.298219        -3.20439        0.659260E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18097619     iterations=    14 aa    -0.344047        -1.05178         1.53332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18097619     iterations=    10 aa     -1.02651        0.135819       -0.992389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03034967     iterations=    19 aa     -2.01935        0.716665         1.74330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89264818     iterations=     7 aa     -1.76061        -1.21597         1.50434    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46015110     iterations=     6 aa     -2.52071       -0.877436        0.841494    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46015110     iterations=    22 aa    -0.479573       -0.838303        -2.60480    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46015110     iterations=     9 aa     0.783499        0.143965         1.70808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20126922     iterations=    11 aa     -1.21596        0.458900        -2.28265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41535695     iterations=    14 aa     -2.14459       -0.693332       -0.533166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41535695     iterations=    21 aa    -0.571955         1.07831         2.28726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99310044     iterations=    21 aa      1.64367       -0.922540        0.222752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75040207     iterations=     7 aa      1.11346         2.39883        0.945582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41535695     iterations=    17 aa     0.677566        0.652688       -0.554546E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81471292     iterations=     7 aa      2.64241       -0.195525       -0.631956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41535695     iterations=    10 aa      1.07418       -0.164231        -1.73665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20126922     iterations=    12 aa     -1.05583       -0.224088        -1.28605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94019241     iterations=     9 aa     0.721742        -1.45779       -0.675121    
guidesymopt> BEST orientation guidesym value     -20.46015110     for aa     -2.520709146       -0.8774364772        0.8414936163     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4083404     RMS=    0.7369487407E-02
guidesymcheck> mean and sd:         0.4983537584        0.4227042560 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4778922492        0.4084678342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1188467050        3.2663379712       -3.4128806928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33435 E=    -119.903843401784     steps=   87 RMS= 0.70309E-02 Markov E=    -120.408340447255     t=     2032.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33436 E=    -119.125464815415     steps=   86 RMS= 0.77568E-02 Markov E=    -120.408340447255     t=     2032.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33437 E=    -119.528200077932     steps=   76 RMS= 0.70684E-02 Markov E=    -120.408340447255     t=     2032.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33438 E=    -119.683095553848     steps=   99 RMS= 0.53380E-02 Markov E=    -120.408340447255     t=     2032.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33439 E=    -119.953530185298     steps=  138 RMS= 0.71322E-02 Markov E=    -120.408340447255     t=     2032.4
guidesymopt> initial guidesym value for identity orientation=    -19.86977276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39771912    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65709774     iterations=    18 aa     0.316650         1.40506         1.71957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00935210     iterations=    13 aa    -0.105561       -0.518275E-01    0.545143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04245058     iterations=    10 aa      2.14811        -1.51017       -0.614453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85149324     iterations=    10 aa    -0.228207       -0.736602        0.647020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00935210     iterations=    10 aa     0.924174        -2.98297       -0.180317    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39771912     iterations=    15 aa     0.484372         2.38795        -1.10871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97343349     iterations=     8 aa     0.130468        0.748482        0.704323    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71816153     iterations=     9 aa    -0.573472       -0.959858        -1.08028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89322264     iterations=    10 aa      1.69251       -0.415986       -0.531800    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.39771912     iterations=    15 aa      1.00090       -0.162034         1.02550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20603651     iterations=    10 aa     0.185920        0.959815         1.11367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71816153     iterations=    10 aa     -1.39574         1.67195        0.754134    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.39771912     iterations=    17 aa     0.399799         2.38607        -1.07878    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49078541     iterations=    28 aa    -0.266421        0.940973       -0.887060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95013866     iterations=    14 aa     0.626490        0.410623        -1.37262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01662466     iterations=     6 aa     0.429755         2.03553       -0.938601    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49078541     iterations=    14 aa    -0.272814        0.938045       -0.874001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02292626     iterations=    11 aa     -1.21498       -0.375036         1.27983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89616851     iterations=     6 aa     -1.30944       -0.880451         1.10607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96645307     iterations=     8 aa     0.991672        -1.42412         1.20981    
guidesymopt> BEST orientation guidesym value     -20.49078541     for aa    -0.2664211974        0.9409730720       -0.8870599912     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9535302     RMS=    0.7132178272E-02
guidesymcheck> mean and sd:         0.4974582634        0.4146200655 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        2.1249988132        2.1249988132       -2.8504769665
      64        2.1885428713        2.1885428713       -3.2360065557
guidesymcheck> suggest replacing atom       64 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33440 E=     -119.4027204300 steps=  100 RMS= 0.66686E-02                               t=     2032.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33441 E=     -119.3377311158 steps=   87 RMS= 0.78931E-02                               t=     2032.6
guidesymcheck> mean and sd:         0.5015429638        0.4256591662 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        2.1249988132        2.1390514043       -3.2173598483
       8        2.3129612473        2.6157092568       -3.4514225890
guidesymcheck> suggest replacing atom        8 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33442 E=     -119.5398204610 steps=   88 RMS= 0.74516E-02                               t=     2032.6
guidesymcheck> suggest replacing atom       18 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33443 E=     -119.2560595195 steps=  100 RMS= 0.77362E-02                               t=     2032.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33444 E=    -119.389649710965     steps=  126 RMS= 0.72980E-02 Markov E=    -119.953530185298     t=     2032.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33445 E=    -119.334149970552     steps=  104 RMS= 0.75439E-02 Markov E=    -119.953530185298     t=     2032.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33446 E=    -119.301860429579     steps=   77 RMS= 0.50244E-02 Markov E=    -119.953530185298     t=     2032.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33447 E=    -119.226981414603     steps=  106 RMS= 0.74047E-02 Markov E=    -119.953530185298     t=     2032.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33448 E=    -120.268952419930     steps=   76 RMS= 0.76772E-02 Markov E=    -119.953530185298     t=     2033.0
guidesymopt> initial guidesym value for identity orientation=    -19.93761150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98884881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84853820     iterations=    12 aa    -0.829330        0.740772       -0.742582    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25550451     iterations=    12 aa      1.11045        0.508172         2.08730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99317954     iterations=    14 aa      1.21879        -1.59882         1.24999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07221057     iterations=    11 aa     0.839923        -1.69570       -0.594408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91494586     iterations=    14 aa      1.07396       -0.689340       -0.419816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91598814     iterations=    11 aa      1.54956       -0.656499       -0.577019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10363028     iterations=    17 aa     0.563655        0.368456       -0.782218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90500844     iterations=     5 aa     -2.48952        0.764934        0.756572    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91598814     iterations=     8 aa    -0.415915E-01     2.09148        -2.26429    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38118150     iterations=    19 aa      2.21179       -0.594087        0.533976    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42192032     iterations=    25 aa     -1.25666        -1.97751        -1.25836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29707960     iterations=    16 aa     -2.38966        0.660527        -1.11363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10363028     iterations=    12 aa     0.937726        -2.49253        0.734301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81218821     iterations=     8 aa    -0.822585        -1.35264        0.861721    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.42192032     iterations=     8 aa    -0.133011         1.10846       -0.728775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91598814     iterations=     9 aa     -1.31014       -0.863458        0.963837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25550451     iterations=    11 aa     0.821989       -0.546236        0.260723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98884881     iterations=    12 aa     0.553591        -2.07288         1.32629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06456012     iterations=    24 aa    -0.289509       -0.816198        -2.10093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99698829     iterations=     8 aa    -0.296119         1.83164        0.591942    
guidesymopt> BEST orientation guidesym value     -20.42192032     for aa     -1.256659523        -1.977511691        -1.258356820     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2689524     RMS=    0.7677199683E-02
guidesymcheck> mean and sd:         0.5075223396        0.3835104693 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7250483797        1.7250483797       -3.2642517951
guidesymcheck> mean and sd:         0.5274183032        0.4627431112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.3404456977        2.4399992182       -3.1231292146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33449 E=    -119.527681538426     steps=   98 RMS= 0.68933E-02 Markov E=    -120.268952419930     t=     2033.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33450 E=    -118.356158954791     steps=  140 RMS= 0.73041E-02 Markov E=    -120.268952419930     t=     2033.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33451 E=    -119.621971050592     steps=  135 RMS= 0.69735E-02 Markov E=    -120.268952419930     t=     2033.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33452 E=    -119.875497433613     steps=   82 RMS= 0.65207E-02 Markov E=    -120.268952419930     t=     2033.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33453 E=    -120.353904767586     steps=  209 RMS= 0.66802E-02 Markov E=    -120.268952419930     t=     2033.4
guidesymopt> initial guidesym value for identity orientation=    -19.99663354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99942309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39126218     iterations=    27 aa     0.531607         2.25318        0.626590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92634789     iterations=    10 aa     0.840768        -1.26959        -2.26219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81253606     iterations=     9 aa      1.18872        -1.74617        -2.24749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90270006     iterations=     7 aa    -0.918272        -1.24314        -1.28772    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39126218     iterations=     9 aa      2.36748       -0.831201        -1.07922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80485551     iterations=    18 aa     -1.28405       -0.803248         1.40759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96223501     iterations=    13 aa    -0.316789       -0.614135         1.17260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21619568     iterations=    15 aa      1.18683        -2.27925         1.23060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96223501     iterations=    17 aa    -0.144610         2.74321        0.840648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84386600     iterations=     9 aa    -0.132422         1.93463         1.23529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26654134     iterations=    17 aa    -0.432656        0.987599       -0.147524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22822970     iterations=     9 aa     0.862351       -0.748608        -2.67880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82224008     iterations=    11 aa    -0.741922         2.22567         2.17916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99875741     iterations=    14 aa     0.429999         1.68055         1.92907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84386600     iterations=    10 aa    -0.679474         1.96392         1.56656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22822970     iterations=    15 aa     0.857214        0.584522E-01    -1.25044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07759827     iterations=    19 aa    -0.481970        -1.91817        0.928540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16492128     iterations=     9 aa     -2.46468       -0.295903        0.948523    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39126218     iterations=    13 aa    -0.308306       -0.887647        0.906300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09161346     iterations=    15 aa     0.923705        0.613252       -0.373094    
guidesymopt> BEST orientation guidesym value     -20.39126218     for aa     0.5316067907         2.253184265        0.6265898627     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3539048     RMS=    0.6680229620E-02
guidesymcheck> mean and sd:         0.4724460356        0.3484948099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8999099144        1.8999099144       -3.6021494710
guidesymcheck> mean and sd:         0.4563987180        0.3076158823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4122083718        1.7432057634       -2.7360341637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33454 E=    -119.533692901639     steps=  171 RMS= 0.66070E-02 Markov E=    -120.353904767586     t=     2033.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33455 E=    -120.679862263368     steps=   83 RMS= 0.68032E-02 Markov E=    -120.353904767586     t=     2033.6
guidesymopt> initial guidesym value for identity orientation=    -20.27635583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29216605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49358859     iterations=    11 aa     -1.50967         2.74699        -1.35402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48951794     iterations=     9 aa      2.24543        -1.36117        -1.25988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99308280     iterations=     7 aa      1.47632        -1.19782        -1.43117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48951794     iterations=     9 aa    -0.996805        0.901994        -2.70104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48951794     iterations=    11 aa      2.28089        -1.23896        -1.22834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29216605     iterations=    15 aa     0.152543E-01    0.236988E-01    -1.16058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03468739     iterations=     8 aa     -1.13220        -1.13150         1.74567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99308280     iterations=    11 aa      1.63247        0.363814       -0.124413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29216605     iterations=    11 aa      1.50648        -2.73004        0.197522E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49358859     iterations=    10 aa     -2.47566        0.508737       -0.995462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95758336     iterations=    12 aa      1.19492       -0.814926       -0.548226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48951794     iterations=    19 aa     -1.06002        0.404935        -2.06763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15607096     iterations=    19 aa     -1.93365        0.606884         2.10268    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49358859     iterations=    10 aa     0.910160E-01    0.910235         1.18760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45933442     iterations=    13 aa     -2.38331        0.330278        0.763003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04923528     iterations=     9 aa    -0.831602       -0.253640         1.31927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91417178     iterations=    13 aa    -0.163673         1.30639        -2.23548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45933442     iterations=    10 aa    -0.598678       -0.940315        -2.28822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48951794     iterations=    14 aa      2.37124       -0.139995       -0.866110    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49358859     iterations=    20 aa    -0.652267        0.952742         2.45616    
guidesymopt> BEST orientation guidesym value     -20.49358859     for aa     -2.475662352        0.5087365442       -0.9954620207     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6798623     RMS=    0.6803211250E-02
guidesymcheck> mean and sd:         0.5148875431        0.3627241188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8596617788        1.8596617788       -3.7353276802
guidesymcheck> mean and sd:         0.4962812515        0.4172440705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        3.0641034339        3.9185860245       -3.7122672345
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33456 E=    -120.682044455025     steps=   66 RMS= 0.60685E-02 Markov E=    -120.679862263368     t=     2033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33457 E=    -120.515299303411     steps=   65 RMS= 0.61700E-02 Markov E=    -120.682044455025     t=     2033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33458 E=    -119.316422630052     steps=  144 RMS= 0.66724E-02 Markov E=    -120.682044455025     t=     2033.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33459 E=    -119.908689512841     steps=   95 RMS= 0.50390E-02 Markov E=    -120.682044455025     t=     2033.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33460 E=    -118.705584258981     steps=  117 RMS= 0.73574E-02 Markov E=    -120.682044455025     t=     2033.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33461 E=    -119.893216162039     steps=   94 RMS= 0.77537E-02 Markov E=    -120.682044455025     t=     2034.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33462 E=    -119.755083422156     steps=   64 RMS= 0.68124E-02 Markov E=    -120.682044455025     t=     2034.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33463 E=    -120.297817079151     steps=   56 RMS= 0.68661E-02 Markov E=    -120.682044455025     t=     2034.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33464 E=    -120.465139229715     steps=   65 RMS= 0.59179E-02 Markov E=    -120.682044455025     t=     2034.1
guidesymopt> initial guidesym value for identity orientation=    -20.29705270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31155503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35162037     iterations=    18 aa     -3.28517        0.962589         1.41652    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40674467     iterations=    11 aa     0.674605       -0.499743        0.549460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33343403     iterations=    13 aa      1.65313        -1.67916        0.245683    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70639153     iterations=    15 aa     0.524187        -2.34454         1.29128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12676279     iterations=     7 aa     -1.26064        0.805682        -1.15713    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70639153     iterations=    18 aa     0.107449         1.18309         1.50790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83052074     iterations=     7 aa      1.75270       -0.211012         1.38853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14022638     iterations=     8 aa      1.43702       -0.754667         1.45721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16627383     iterations=    15 aa     0.168621        -1.17343        -1.04879    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70639153     iterations=    11 aa     -2.19630        0.239339       -0.881862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40674467     iterations=    13 aa     -1.71490         1.56425        0.192564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31155503     iterations=    15 aa     -1.79319         2.55574        0.501683E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12676279     iterations=     8 aa    -0.176144E-01     2.29302         1.90184    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09764924     iterations=     8 aa     -1.13494        0.431792        0.773203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31155503     iterations=     9 aa    -0.252258E-01   -0.283846E-01   -0.608433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99771732     iterations=    15 aa      1.14557         1.26870         1.40430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14022638     iterations=     9 aa      1.10325        -1.05358         1.02285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12159226     iterations=    12 aa    -0.448422        -1.37115       -0.459592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40674467     iterations=    16 aa     0.986370        0.931302         3.06585    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70639153     iterations=     9 aa     0.626860        0.878665        0.566109    
guidesymopt> BEST orientation guidesym value     -20.70639153     for aa     0.6268595707        0.8786646417        0.5661086852     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4651392     RMS=    0.5917910559E-02
guidesymcheck> mean and sd:         0.4596243453        0.3593003356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5883070337        1.5883070337       -3.1304614281
guidesymcheck> mean and sd:         0.4966006772        0.4251337162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0150647659        2.4053610366       -3.3385463791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33465 E=    -120.543361672467     steps=  100 RMS= 0.72077E-02 Markov E=    -120.465139229715     t=     2034.2
guidesymopt> initial guidesym value for identity orientation=    -20.27609268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28357206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81732899     iterations=    13 aa     -2.06249       -0.518319       -0.461964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10229700     iterations=    17 aa    -0.678028        -1.69747         2.24693    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81732899     iterations=     9 aa      1.13540       -0.563257        -1.94387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32193340     iterations=    13 aa    -0.149232       -0.996979        -1.05997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10229700     iterations=     7 aa     -1.36566       -0.207993        0.627700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20329125     iterations=     7 aa     -1.34795        0.355415        -2.42860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40903343     iterations=    10 aa      2.17898        0.433029       -0.478673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28357206     iterations=    18 aa      2.76827        -1.51041        0.362364E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28357206     iterations=    20 aa      2.55629         1.87050       -0.189107E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91865497     iterations=    10 aa     0.793627         1.19611        -1.16093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17698323     iterations=    10 aa     0.974178         1.52885        -1.07566    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81732899     iterations=    18 aa      1.11685       -0.399745E-02    -1.14453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28357206     iterations=     8 aa     0.358518         3.13775       -0.313972E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66309851     iterations=    13 aa     -1.06475        0.760196         3.04313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38564706     iterations=     6 aa    -0.897540        0.134983         1.78476    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81732899     iterations=    13 aa     -2.00761         1.45977        -1.36726    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81732899     iterations=    16 aa     0.871074E-01     1.17675         1.55327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84380828     iterations=    16 aa     -1.50473       -0.393723       -0.835332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38564706     iterations=     8 aa     -1.93160        -1.90081        -1.06803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31091909     iterations=    13 aa    -0.738459       -0.819442        -2.55373    
guidesymopt> BEST orientation guidesym value     -20.81732899     for aa      1.116846466       -0.3997450503E-02    -1.144525424     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5433617     RMS=    0.7207676861E-02
guidesymcheck> mean and sd:         0.4500893502        0.3430685311 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4843944097        0.3980731976 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6900979646        1.9945216763       -3.2505387611
      64        1.8134470872        2.2984425876       -3.6366490923
guidesymcheck> suggest replacing atom       64 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33466 E=     -119.4107071109 steps=   72 RMS= 0.72769E-02                               t=     2034.2
guidesymcheck> suggest replacing atom       57 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33467 E=     -119.4102395224 steps=   60 RMS= 0.62385E-02                               t=     2034.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33468 E=    -119.490921673974     steps=  130 RMS= 0.73745E-02 Markov E=    -120.543361672467     t=     2034.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33469 E=    -120.540035725249     steps=   64 RMS= 0.78510E-02 Markov E=    -120.543361672467     t=     2034.4
guidesymopt> initial guidesym value for identity orientation=    -20.21512756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45970078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98070302     iterations=    11 aa    -0.303262       -0.977203        -2.50767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98070302     iterations=     7 aa     0.227526         2.64572       -0.949884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34328409     iterations=    10 aa    -0.554625        0.517725        0.648305    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49671352     iterations=    14 aa     -2.14987         1.90522        -1.21071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88182519     iterations=    12 aa     -1.50331        0.152052        -1.50605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38879022     iterations=    11 aa      1.50925        -2.55502        -1.45240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88817440     iterations=     7 aa     -1.58010       -0.805546         1.43619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34328409     iterations=     8 aa    -0.758342        -2.40981       -0.697021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28569702     iterations=    15 aa     -2.30961        -2.00540         1.52103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12399561     iterations=     6 aa      1.52776        -1.07443        -1.01739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38879022     iterations=    12 aa      1.19071         1.89394        0.321713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38879022     iterations=    16 aa      1.17011         1.90851        0.333918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21032870     iterations=     8 aa      2.41933         2.13458       -0.386434    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83394439     iterations=     8 aa     0.462353         1.02837        0.901812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38879022     iterations=    11 aa     -2.51961         1.69912         1.46138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17427542     iterations=    15 aa      2.14526       -0.766320        0.721669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21032870     iterations=    11 aa     0.827239         2.96353       -0.400192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49671352     iterations=    11 aa     0.291017        0.764537        0.742374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88817440     iterations=     7 aa     0.484091E-01    -1.84470        -1.62004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04983584     iterations=    12 aa     -1.71253        -1.16077        -1.45646    
guidesymopt> BEST orientation guidesym value     -20.83394439     for aa     0.4623525682         1.028373405        0.9018118688     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5400357     RMS=    0.7851011736E-02
guidesymcheck> mean and sd:         0.4404512387        0.3468451246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6402754744        1.6402754744       -3.1817490627
guidesymcheck> mean and sd:         0.4529868072        0.3670148108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7311057310        3.0795873991       -3.4741260315
      57        1.7561125369        1.9882172918       -3.2563089120
guidesymcheck> suggest replacing atom       57 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33470 E=     -119.2097848788 steps=   67 RMS= 0.71592E-02                               t=     2034.5
guidesymcheck> suggest replacing atom        8 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33471 E=     -119.6779057672 steps=   43 RMS= 0.66757E-02                               t=     2034.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33472 E=    -119.680287896368     steps=  105 RMS= 0.40530E-02 Markov E=    -120.540035725249     t=     2034.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33473 E=    -120.323219158768     steps=   70 RMS= 0.56802E-02 Markov E=    -120.540035725249     t=     2034.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33474 E=    -119.818527820874     steps=  122 RMS= 0.61933E-02 Markov E=    -120.540035725249     t=     2034.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33475 E=    -119.958934634197     steps=   92 RMS= 0.67139E-02 Markov E=    -120.540035725249     t=     2034.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33476 E=    -120.536006287203     steps=   51 RMS= 0.73972E-02 Markov E=    -120.540035725249     t=     2034.7
guidesymopt> initial guidesym value for identity orientation=    -20.14022857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46269747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41190234     iterations=    11 aa      1.38153        -2.74205        -1.38518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15009363     iterations=    10 aa     0.925497         1.45409       -0.738305    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90940777     iterations=    15 aa      1.19075       -0.287330        -1.57181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10511993     iterations=    10 aa      2.42469        0.731333         1.39184    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90940777     iterations=    17 aa     -2.03668         1.31434        -1.37136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41190234     iterations=    16 aa      2.18873        -1.57221        -1.23356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18494783     iterations=     9 aa     0.501489E-01   -0.464464E-01    -2.96853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86894073     iterations=    10 aa    -0.185687        -1.84332        -1.55948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41190234     iterations=    12 aa    -0.822302       -0.345102       -0.634495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25167420     iterations=     7 aa     -1.97801         2.10523       -0.163578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96077620     iterations=     9 aa     0.669731        0.688044         2.42637    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41190234     iterations=    12 aa      2.26662        0.515142       -0.534445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95017781     iterations=    10 aa     -1.01094        0.566701         1.68687    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90940777     iterations=    18 aa     0.282928         1.12964         1.21321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15755397     iterations=    10 aa     0.852397       -0.516833         1.09335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41190234     iterations=     7 aa      1.38586         1.80157        0.188587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41190234     iterations=    19 aa      1.47333         1.72627        0.134967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25167420     iterations=    12 aa     -2.04526        -2.22587        0.389336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98890655     iterations=     9 aa     0.941187        -1.79931       -0.390000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01786119     iterations=    18 aa    -0.572025        -1.78152         2.29741    
guidesymopt> BEST orientation guidesym value     -20.90940777     for aa      1.190752655       -0.2873296394        -1.571808711     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5360063     RMS=    0.7397240877E-02
guidesymcheck> mean and sd:         0.4318528215        0.3398693541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6078671619        1.6078671619       -3.1716178298
guidesymcheck> mean and sd:         0.4419272964        0.3638081446 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7460014750        3.0436381185       -3.4559185421
      57        1.7948974892        2.0207792716       -3.2612363397
guidesymcheck> suggest replacing atom       57 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33477 E=     -119.8883298739 steps=  117 RMS= 0.72895E-02                               t=     2034.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33478 E=     -119.6773093182 steps=   47 RMS= 0.60131E-02                               t=     2034.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33479 E=    -119.555425070013     steps=   70 RMS= 0.70261E-02 Markov E=    -120.536006287203     t=     2034.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33480 E=    -118.813233467052     steps=  118 RMS= 0.67701E-02 Markov E=    -120.536006287203     t=     2035.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33481 E=    -120.222705947351     steps=  106 RMS= 0.75529E-02 Markov E=    -120.536006287203     t=     2035.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33482 E=    -119.800422095831     steps=   88 RMS= 0.72455E-02 Markov E=    -120.536006287203     t=     2035.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33483 E=    -119.210678083394     steps=  117 RMS= 0.70795E-02 Markov E=    -120.536006287203     t=     2035.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33484 E=    -120.349585742282     steps=  119 RMS= 0.75153E-02 Markov E=    -120.536006287203     t=     2035.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33485 E=    -120.102884391167     steps=   75 RMS= 0.72781E-02 Markov E=    -120.536006287203     t=     2035.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33486 E=    -120.603636090172     steps=  124 RMS= 0.74666E-02 Markov E=    -120.536006287203     t=     2035.3
guidesymopt> initial guidesym value for identity orientation=    -20.05304720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69119393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36586822     iterations=    13 aa     -1.42226         1.73304        0.371653E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78930245     iterations=    11 aa     0.342036        -2.34780         1.22507    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78930245     iterations=    12 aa     -1.46592         2.35943        -1.61482    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78930245     iterations=     8 aa      1.11596       -0.719289        -2.12279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36586822     iterations=    15 aa    -0.296518       -0.995370        -1.73953    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78930245     iterations=    10 aa    -0.196955         1.26274         1.95289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36002761     iterations=     9 aa     0.688296       -0.502441        -2.43371    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78930245     iterations=     8 aa      1.15003       -0.460701        -1.79776    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78930245     iterations=     6 aa      1.15346       -0.385661        -1.69694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36643649     iterations=     9 aa     -1.75984        0.189444         2.25802    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78930245     iterations=    12 aa     0.641351        -2.35837         1.33240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36002761     iterations=    14 aa     0.703647       -0.675887E-01    -1.42164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22787398     iterations=    23 aa     0.158879        0.114395E-01    0.123680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22155139     iterations=    15 aa     -1.21671         1.59859         1.43930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65157984     iterations=    21 aa      1.59757        -1.69191        0.216197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65157984     iterations=    13 aa     0.811761        -2.17819       -0.187905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69119393     iterations=    13 aa    -0.700153       -0.711124        0.155247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65157984     iterations=    11 aa     0.416520        -2.30852       -0.365354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36586822     iterations=    21 aa     -2.11700        0.901728        0.547639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55686393     iterations=    15 aa     -1.17261        0.116473         1.72963    
guidesymopt> BEST orientation guidesym value     -20.78930245     for aa    -0.1969550720         1.262735975         1.952890098     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6036361     RMS=    0.7466646481E-02
guidesymcheck> mean and sd:         0.4543072855        0.4006763770 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4950667006        2.4950667006       -3.2849997297
guidesymcheck> mean and sd:         0.4291136771        0.3277942514 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5970599959        4.0921266965       -3.2849997297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33487 E=    -120.334867049011     steps=   85 RMS= 0.75631E-02 Markov E=    -120.603636090172     t=     2035.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33488 E=    -119.558395216254     steps=   79 RMS= 0.70158E-02 Markov E=    -120.603636090172     t=     2035.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33489 E=    -119.367072801640     steps=   75 RMS= 0.69479E-02 Markov E=    -120.603636090172     t=     2035.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33490 E=    -120.551821747512     steps=   79 RMS= 0.53755E-02 Markov E=    -120.603636090172     t=     2035.6
guidesymopt> initial guidesym value for identity orientation=    -19.94831941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20050734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88360527     iterations=    14 aa     0.596086        -2.35096         1.28283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08846162     iterations=    12 aa     0.266820        0.153087         1.73171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08846162     iterations=    12 aa     -2.81758        0.565910        0.594270E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02172518     iterations=     6 aa     -1.28110         1.75729        0.529060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81167703     iterations=    14 aa     -1.55255        -2.33764       -0.951111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20050734     iterations=    10 aa      2.34682        -1.07424         1.33323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89042986     iterations=    11 aa      2.05691         2.02072       -0.544468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08688941     iterations=    10 aa      1.70288        0.774027        0.158200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51834715     iterations=    10 aa    -0.579408         2.47222         1.24975    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88360527     iterations=    10 aa     -2.06727       -0.529750       -0.483845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67955994     iterations=    11 aa      2.30528       -0.960542        -1.27309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67955994     iterations=    17 aa     0.622808        -1.12883         2.25283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21957008     iterations=     8 aa     -1.87619         1.03399       -0.638350E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67955994     iterations=    11 aa    -0.580331         2.30928         1.09182    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88360527     iterations=    14 aa     -1.59572        -1.36055        0.610884E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88360527     iterations=    12 aa      1.70591        -2.14088         1.57653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11720446     iterations=    16 aa      1.83122        -1.16414         1.74483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51834715     iterations=    11 aa      2.11097        0.611657       -0.328094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63789879     iterations=    12 aa    -0.832160       -0.828281E-01    -1.26746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97731814     iterations=    10 aa      1.23502        -2.80265       -0.681539E-01
guidesymopt> BEST orientation guidesym value     -20.88360527     for aa     -2.067273503       -0.5297501466       -0.4838451658     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5518217     RMS=    0.5375515368E-02
guidesymcheck> mean and sd:         0.4292219595        0.2927721254 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4252540367        0.2963619964 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3479771210        2.6324563311       -2.7431255078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33491 E=    -120.191525827941     steps=  170 RMS= 0.71509E-02 Markov E=    -120.551821747512     t=     2035.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33492 E=    -120.094111368700     steps=   88 RMS= 0.75243E-02 Markov E=    -120.551821747512     t=     2035.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33493 E=    -119.395051116926     steps=  108 RMS= 0.74745E-02 Markov E=    -120.551821747512     t=     2035.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33494 E=    -120.584683205813     steps=   65 RMS= 0.65053E-02 Markov E=    -120.551821747512     t=     2035.8
guidesymopt> initial guidesym value for identity orientation=    -19.94293448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16513348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94815175     iterations=    11 aa      1.13281       -0.733687E-01    -1.26883    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94815175     iterations=     5 aa     0.961472        0.441022       -0.380529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68446791     iterations=    12 aa    -0.556218       -0.827344        0.329764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10296420     iterations=     7 aa     -1.14134        -1.11093         1.51130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04752030     iterations=    10 aa    -0.125591        0.119403E-01     1.02534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41062960     iterations=    24 aa     -1.70930        -2.01422         1.71391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00708876     iterations=    13 aa     0.875170         2.03272       -0.623467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68446791     iterations=     6 aa     0.443751         2.17984        0.650545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27936375     iterations=    13 aa     0.674247        -1.46977        -1.42202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11356637     iterations=    10 aa     0.443322        0.147458        -1.43912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50519547     iterations=     8 aa      1.61593         2.09443        -1.31984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80211759     iterations=     8 aa    -0.817839       -0.377560         2.44207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10296420     iterations=     7 aa     -1.40488        0.684173E-01    0.184143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68446791     iterations=    21 aa     -1.12975        0.157466        -1.69930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18589962     iterations=    16 aa     0.513177         1.49301       -0.491301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11356637     iterations=     8 aa     0.459827E-01    0.436969        0.813653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68446791     iterations=    22 aa     0.714489         2.07429        0.505735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68446791     iterations=    20 aa      1.65280         1.37834       -0.120732    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94815175     iterations=    10 aa    -0.823127        -1.99524        0.642578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68446791     iterations=    19 aa    -0.351965       -0.956846        0.767220    
guidesymopt> BEST orientation guidesym value     -20.94815175     for aa     0.9614716451        0.4410217110       -0.3805290799     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5846832     RMS=    0.6505285513E-02
guidesymcheck> mean and sd:         0.4103157074        0.2964458336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5818333994        1.5818333994       -2.7027664835
guidesymcheck> mean and sd:         0.4131105226        0.2951075658 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3662924908        2.9481258902       -2.7027664835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33495 E=    -119.473338349915     steps=   90 RMS= 0.76145E-02 Markov E=    -120.584683205813     t=     2035.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33496 E=    -119.118672548005     steps=  112 RMS= 0.53266E-02 Markov E=    -120.584683205813     t=     2036.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33497 E=    -120.583942687046     steps=   53 RMS= 0.67992E-02 Markov E=    -120.584683205813     t=     2036.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33498 E=    -120.354533962653     steps=   73 RMS= 0.70716E-02 Markov E=    -120.583942687046     t=     2036.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33499 E=    -119.296555874663     steps=   61 RMS= 0.61593E-02 Markov E=    -120.583942687046     t=     2036.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33500 E=    -120.145151203054     steps=  127 RMS= 0.61440E-02 Markov E=    -120.583942687046     t=     2036.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33501 E=    -119.908895129337     steps=   63 RMS= 0.58441E-02 Markov E=    -120.583942687046     t=     2036.2
guidesymopt> initial guidesym value for identity orientation=    -19.79053555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36739980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46861668     iterations=    11 aa      2.48584       -0.616996       -0.890439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36739980     iterations=    10 aa     -1.29107       -0.844340        -3.06970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13369881     iterations=     8 aa      2.86122       -0.117966         1.56900    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58748600     iterations=    13 aa    -0.984821       -0.328044       -0.829647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91937022     iterations=     9 aa    -0.188930        -1.64875       -0.588790    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58748600     iterations=    12 aa    -0.682314         2.31689         1.17130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10075827     iterations=     6 aa      1.11297        -1.07188       -0.737912    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73753239     iterations=    14 aa    -0.134874        0.719796       -0.948264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93192397     iterations=     8 aa     -2.75093        -1.56338       -0.223797    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73753239     iterations=    15 aa    -0.481911        0.513661        0.139657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98854626     iterations=     8 aa      1.93039        -1.06394         1.21082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17069530     iterations=    22 aa    -0.105164        0.890238         1.95787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98854626     iterations=     8 aa      1.43944        0.523178        -2.23528    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73656496     iterations=     8 aa     -1.88865         1.74588        -1.45380    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73753239     iterations=     9 aa    -0.252983        0.669190       -0.611514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77866353     iterations=     9 aa      1.73321       -0.478939        0.594251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17069530     iterations=    10 aa     0.504397        0.561366        0.354944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85009549     iterations=    17 aa     0.555384        -2.24484        -1.01516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61385037     iterations=     8 aa      1.88420        0.484727         1.72815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91937022     iterations=    13 aa      2.19748        0.594448         2.15226    
guidesymopt> BEST orientation guidesym value     -20.73753239     for aa    -0.1348740269        0.7197955801       -0.9482642865     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9088951     RMS=    0.5844120009E-02
guidesymcheck> mean and sd:         0.4263469254        0.3621117460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.5957134144        1.5957134144       -3.2908734169
       3        1.6964922666        1.6964922666       -3.6967553530
guidesymcheck> suggest replacing atom        3 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33502 E=     -119.2517807047 steps=   76 RMS= 0.62981E-02                               t=     2036.3
guidesymcheck> suggest replacing atom       23 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33503 E=     -119.2302068439 steps=   62 RMS= 0.61791E-02                               t=     2036.3
guidesymcheck> mean and sd:         0.4522494246        0.3986067159 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7906723069        2.3647360745       -3.6823663662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33504 E=    -119.224943963560     steps=  127 RMS= 0.79381E-02 Markov E=    -119.908895129337     t=     2036.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33505 E=    -119.729073865885     steps=   99 RMS= 0.72284E-02 Markov E=    -119.908895129337     t=     2036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33506 E=    -119.963109413747     steps=  136 RMS= 0.61695E-02 Markov E=    -119.908895129337     t=     2036.5
guidesymopt> initial guidesym value for identity orientation=    -20.17436580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39145065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09185482     iterations=     8 aa     -2.59796       -0.900298E-01    -1.41873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13275509     iterations=    12 aa      1.22469       -0.259259E-01    0.137427    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39145065     iterations=     8 aa      2.70133        0.863488       -0.562385E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84466072     iterations=    14 aa     -1.06555        0.523022E-01     1.79227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17541425     iterations=     8 aa      1.00784        0.769947        -1.06954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62224878     iterations=    14 aa     0.206658         2.30207       -0.822977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12342887     iterations=     7 aa    -0.591779        0.531952E-01    0.275108    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99347570     iterations=    15 aa     -2.72302         1.35361         1.60187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36790695     iterations=     8 aa     0.296206       -0.197008E-01     1.67375    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99347570     iterations=    13 aa     -1.16354        0.259194        -1.83649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17945276     iterations=    16 aa    -0.273450        0.478812         1.97470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38510715     iterations=    14 aa     -1.78560       -0.809651        -1.80864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65477851     iterations=    11 aa     0.506271        0.970122        0.610381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62224878     iterations=    19 aa     0.103317        -1.00398        -1.02959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69100786     iterations=     9 aa     0.211235        -1.16822       -0.823006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80612307     iterations=    12 aa     0.883063        -2.52458         1.31993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12267231     iterations=    11 aa     0.314918        -2.92680        0.310807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21703410     iterations=    11 aa     -1.96698         1.00735        -1.80037    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62224878     iterations=    10 aa     0.414768         2.30764       -0.910225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84466072     iterations=    12 aa    -0.779062        0.529552        0.791403    
guidesymopt> BEST orientation guidesym value     -20.99347570     for aa     -1.163539609        0.2591943468        -1.836494061     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9631094     RMS=    0.6169541993E-02
guidesymcheck> mean and sd:         0.4691668641        0.3644228787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9772415426        1.9772415426       -3.7127858530
guidesymcheck> mean and sd:         0.4702610399        0.3434573426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5650384694        2.0634683595       -3.2990111232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33507 E=    -119.756325787466     steps=  173 RMS= 0.74225E-02 Markov E=    -119.963109413747     t=     2036.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33508 E=    -120.008959918733     steps=   85 RMS= 0.64275E-02 Markov E=    -119.963109413747     t=     2036.7
guidesymopt> initial guidesym value for identity orientation=    -20.07969326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78897733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08796167     iterations=    12 aa     0.324702         2.24743        -1.59196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27723383     iterations=     9 aa     0.625035         1.06291         1.68303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25628787     iterations=    14 aa    -0.606892        -1.93562         1.74430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25628787     iterations=    26 aa     0.693409         1.63462         1.74998    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19178995     iterations=     8 aa      1.43314         1.60732        0.552400E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18821249     iterations=     7 aa      2.89130         1.32599       -0.218646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18821249     iterations=     8 aa      1.13917         2.85533       -0.202710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05896159     iterations=     9 aa     -1.41780        -1.77319        -2.19997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39642624     iterations=    13 aa     -1.80819       -0.380560        -1.80008    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19178995     iterations=    10 aa    -0.792555       -0.596745       -0.274408    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19178995     iterations=    11 aa    -0.957059       -0.351207       -0.811338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39841819     iterations=     9 aa     -1.79526       -0.704414        -1.85252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82881024     iterations=    25 aa    -0.535734        -2.26205        0.890847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39642624     iterations=     9 aa    -0.678247         1.56191        0.904563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13902766     iterations=     8 aa     -2.17386         2.01148       -0.844293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82881024     iterations=    17 aa     0.252727        -2.47146         1.19460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82881024     iterations=    21 aa    -0.382657         1.24709         2.41080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04420043     iterations=    10 aa      2.62757        0.158416        0.825332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39642624     iterations=    15 aa     -1.18888        -1.08457        -1.02200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82881024     iterations=    14 aa      1.01238        0.503769E-02   -0.953349    
guidesymopt> BEST orientation guidesym value     -21.19178995     for aa    -0.9570590452       -0.3512071929       -0.8113377099     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0089599     RMS=    0.6427477234E-02
guidesymcheck> mean and sd:         0.4294127523        0.3215704624 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4792837590        0.4211507096 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.8348337133        1.9464219945       -2.9679678780
      12        2.0159274857        2.7658350226       -3.5154536071
guidesymcheck> suggest replacing atom       12 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33509 E=     -119.7901418959 steps=   75 RMS= 0.79933E-02                               t=     2036.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33510 E=     -119.8791801187 steps=  114 RMS= 0.68972E-02                               t=     2036.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33511 E=    -119.795094976165     steps=  105 RMS= 0.64842E-02 Markov E=    -120.008959918733     t=     2036.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33512 E=    -118.085725948200     steps=  130 RMS= 0.63162E-02 Markov E=    -120.008959918733     t=     2037.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33513 E=    -120.615536470767     steps=  124 RMS= 0.67076E-02 Markov E=    -120.008959918733     t=     2037.0
guidesymopt> initial guidesym value for identity orientation=    -19.98655752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83976898    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83976898     iterations=    13 aa    -0.562435        -2.48483       -0.759290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07271943     iterations=    10 aa      1.32773       -0.492847       -0.806528E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08919145     iterations=    14 aa      1.46306        0.123176        -1.34271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21991976     iterations=    17 aa     -2.13114        0.741792E-01    -1.96204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07271943     iterations=     9 aa     -1.75143       -0.676838E-01    0.507747    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96704024     iterations=    11 aa     0.619487        -1.19410         2.27965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02285625     iterations=     8 aa     -1.62499        -1.58192       -0.853308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83976898     iterations=    10 aa    -0.307286        0.690393       -0.414531    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96704024     iterations=    11 aa    -0.791678       -0.660832       -0.124063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23165987     iterations=     7 aa      1.65438        0.744241        -1.07544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20489313     iterations=     6 aa    -0.157151E-01   -0.402208        0.226922E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23165987     iterations=     8 aa      1.06399        -1.35000         1.71218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55112790     iterations=    11 aa     0.846996       -0.782399        0.366396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01621360     iterations=     7 aa    -0.580178E-01    0.611495         2.60248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57124388     iterations=     8 aa    -0.467964       -0.626311        0.318746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91456381     iterations=    10 aa     0.314747        -1.54613        -2.18764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83976898     iterations=    10 aa    -0.395685        0.638025       -0.154839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09828565     iterations=    12 aa      1.45595       -0.572229E-01   -0.135120    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83976898     iterations=    18 aa     0.641855        0.779414        -2.48830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09828565     iterations=     9 aa     0.478026        -2.45898         2.20745    
guidesymopt> BEST orientation guidesym value     -20.96704024     for aa     0.6194874370        -1.194101995         2.279653048     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6155365     RMS=    0.6707570224E-02
guidesymcheck> mean and sd:         0.4394360298        0.3375519214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4345422495        0.3593295269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9210645816        3.1413216119       -3.4696686515
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33514 E=    -120.766598923270     steps=   71 RMS= 0.65048E-02 Markov E=    -120.615536470767     t=     2037.1
guidesymopt> initial guidesym value for identity orientation=    -20.04484381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89259033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15964554     iterations=     7 aa     0.188438        -2.09190        -2.29119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53525143     iterations=    11 aa      2.45046        0.299185E-01   -0.689709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52369395     iterations=    10 aa     -2.26766       -0.630009         1.14249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20540692     iterations=    17 aa      1.17725         1.94355       -0.231347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53525143     iterations=    11 aa    -0.848254        0.832676        -2.78954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79256698     iterations=     9 aa      1.52205         1.48373        0.121845E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89259033     iterations=    21 aa      1.71291        -1.66568        0.175044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78597841     iterations=     9 aa      2.24396        0.469522        0.375719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79256698     iterations=    10 aa     -1.05162       -0.197961        -1.04733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79256698     iterations=    15 aa      1.50353         1.50262        0.269091E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30060810     iterations=    12 aa      1.94484        -1.83631         1.56587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04194589     iterations=    11 aa     -1.53259       -0.321896E-01    0.629346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09908531     iterations=     8 aa    -0.899998E-01    0.397650         1.03468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09625114     iterations=    10 aa     0.907517E-01   -0.452393       -0.487910    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89259033     iterations=    15 aa     0.327811        -2.40830       -0.447495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09407941     iterations=     8 aa    -0.262556        0.699730         2.38451    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89259033     iterations=    20 aa    -0.517383        0.558887        0.251331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09598532     iterations=    21 aa     -2.70089        -1.42793        0.880961E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06952801     iterations=    11 aa    -0.357680E-01     1.56454        0.444928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24308098     iterations=    20 aa     0.619017E-01     1.57575       -0.216487    
guidesymopt> BEST orientation guidesym value     -20.89259033     for aa     0.3278105096        -2.408300199       -0.4474953061     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7665989     RMS=    0.6504794032E-02
guidesymcheck> mean and sd:         0.4400779377        0.3809826262 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.6144078275        1.6144078275       -3.6421881629
      62        1.7516446909        1.7516446909       -3.3371371733
guidesymcheck> suggest replacing atom       62 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33515 E=     -120.4532694020 steps=   84 RMS= 0.68592E-02                               t=     2037.2
guidesymcheck> suggest replacing atom       52 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33516 E=     -120.7665202691 steps=   48 RMS= 0.73267E-02                               t=     2037.2
guidesymcheck> mean and sd:         0.4187837563        0.3349894263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5561159839        1.6272868904       -3.6991638319
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33517 E=    -119.953645989532     steps=  132 RMS= 0.42447E-02 Markov E=    -120.766598923270     t=     2037.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33518 E=    -120.567915317450     steps=  101 RMS= 0.77181E-02 Markov E=    -120.766598923270     t=     2037.3
guidesymopt> initial guidesym value for identity orientation=    -20.27774374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75972629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33064353     iterations=     6 aa     0.525080E-01   -0.712574E-01     2.39071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15096259     iterations=    10 aa    -0.861967E-01     1.86902        -1.69158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19887229     iterations=     8 aa     0.484113        -2.83006       -0.387662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30493755     iterations=    12 aa     -2.37483       -0.682879E-01   -0.588771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69280236     iterations=    34 aa     -2.16192        0.846871        0.423446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74813624     iterations=    11 aa     -1.12089         2.19792         1.46144    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75972629     iterations=     9 aa     -1.08088       -0.638355         2.70791    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75972629     iterations=    11 aa     0.524716        -2.24951       -0.406300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42663089     iterations=    14 aa    -0.435843         2.56050       -0.183596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43937528     iterations=    18 aa     -1.56556         2.42722       -0.206910E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05003388     iterations=     8 aa    -0.320657         1.23824        0.936850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15867875     iterations=    10 aa     -1.08322        -1.16318       -0.619778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15867875     iterations=    11 aa      1.58635        0.695238        -1.22663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69280236     iterations=     8 aa     -2.32763        -1.30564         1.17284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33451736     iterations=    18 aa     -2.18852         1.25170         1.94384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03711635     iterations=    10 aa     0.724898       -0.335596       -0.754872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03711635     iterations=     9 aa     0.450043E-01     1.19002         2.90231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74813624     iterations=    11 aa      2.19988       -0.272105        -1.02981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30493755     iterations=    10 aa     -2.40134        0.248188       -0.711215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20419690     iterations=    12 aa      3.22201       -0.805458E-01    0.219166    
guidesymopt> BEST orientation guidesym value     -20.75972629     for aa     -1.080879020       -0.6383552440         2.707912605     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5679153     RMS=    0.7718145173E-02
guidesymcheck> mean and sd:         0.4824134450        0.3894353393 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1805295436        2.1805295436       -3.4869000331
guidesymcheck> mean and sd:         0.4677730551        0.3725482962 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9573543300        4.1378838735       -3.4869000331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33519 E=    -120.616484189895     steps=   68 RMS= 0.59449E-02 Markov E=    -120.567915317450     t=     2037.4
guidesymopt> initial guidesym value for identity orientation=    -20.36138928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36751311    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38095258     iterations=    14 aa     -1.53365       -0.825167        0.677121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16175340     iterations=     7 aa     -2.69319       -0.458812       -0.150613    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85730448     iterations=     9 aa      1.91678        -1.24283        0.414786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43229462     iterations=     8 aa      1.15275       -0.534978        -2.30555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20363696     iterations=    13 aa      1.63642        0.853584        -1.38928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16175340     iterations=     9 aa     -2.35857         1.65762       -0.530767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38095258     iterations=    10 aa     -1.50585       -0.892888        0.737819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67989460     iterations=     5 aa     0.357958        -1.24736         1.99960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44173448     iterations=    11 aa     0.940565        0.390472       -0.637292    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36751311     iterations=    17 aa      2.48705        -1.90606       -0.558514E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09141692     iterations=    11 aa     0.788798         1.17495        0.984050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31276117     iterations=    10 aa     -2.89947        0.231647        0.530288    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85730448     iterations=    14 aa    -0.875113        0.346831         1.09353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14835947     iterations=     8 aa     0.145285         1.51727        0.631209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51050752     iterations=    12 aa      2.11099        0.642534       -0.781715E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85730448     iterations=    18 aa      1.81871        -1.36436        0.343258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44173448     iterations=    13 aa      1.05984       -0.967014        -2.61793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07756276     iterations=     8 aa      1.89296        -1.04064         1.78693    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89830795     iterations=     7 aa     0.858295       -0.356663        0.747950    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89830795     iterations=     7 aa     0.796131       -0.455036        0.515321    
guidesymopt> BEST orientation guidesym value     -20.89830795     for aa     0.7961313423       -0.4550358547        0.5153214298     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6164842     RMS=    0.5944949943E-02
guidesymcheck> mean and sd:         0.4593324291        0.4295485117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.6305531356        2.6305531356       -3.7924016023
guidesymcheck> mean and sd:         0.4464117264        0.3809727478 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.1462423406        2.4201648164       -2.9085933700
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33520 E=    -119.600283822829     steps=  107 RMS= 0.58902E-02 Markov E=    -120.616484189895     t=     2037.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33521 E=    -120.059306005823     steps=   58 RMS= 0.79985E-02 Markov E=    -120.616484189895     t=     2037.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33522 E=    -120.002516620454     steps=  177 RMS= 0.58955E-02 Markov E=    -120.616484189895     t=     2037.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33523 E=    -119.696404224489     steps=   78 RMS= 0.70717E-02 Markov E=    -120.616484189895     t=     2037.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33524 E=    -120.344746092230     steps=  143 RMS= 0.78482E-02 Markov E=    -120.616484189895     t=     2037.8
guidesymopt> initial guidesym value for identity orientation=    -20.38991603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42991197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39951096     iterations=    14 aa      2.13108        0.305569        -2.00277    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07286422     iterations=     9 aa     -1.72998         1.43002        0.641956E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24959116     iterations=     9 aa      1.30491        0.429530        -2.18108    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07286422     iterations=    17 aa    -0.388553E-01     2.38993       -0.829521    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07286422     iterations=    12 aa      1.13469         2.36036        -1.20453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71400834     iterations=     9 aa     -2.57357        -1.16513        -1.74303    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76736606     iterations=    12 aa     0.984091        0.871574        -2.56461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71400834     iterations=    11 aa      1.78791        -1.04330        0.562591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06096683     iterations=     5 aa     -1.91876       -0.208833E-01     1.35831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44646656     iterations=    10 aa     -1.78000         1.31922        -1.28727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57310783     iterations=    12 aa    -0.914659       -0.137594       -0.382843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76736606     iterations=    20 aa    -0.924973        0.369246         1.12798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34820963     iterations=    10 aa     0.712585       -0.677572         1.04424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39951096     iterations=     9 aa     -1.81597        0.764509         1.71116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38666051     iterations=    11 aa    -0.260545        0.639429         1.82341    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07286422     iterations=    17 aa     0.981902       -0.210883E-02     1.38638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76736606     iterations=    17 aa      1.14097        -1.88471       -0.388394E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07286422     iterations=    13 aa     0.163030E-01   -0.995831        -1.48921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57310783     iterations=    17 aa    -0.600989         1.15552        -2.61263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76736606     iterations=    11 aa    -0.597273        0.726433        0.201719    
guidesymopt> BEST orientation guidesym value     -21.07286422     for aa      1.134687611         2.360357776        -1.204527627     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3447461     RMS=    0.7848211106E-02
guidesymcheck> mean and sd:         0.4480327939        0.3875828662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6495667490        1.6495667490       -3.1444766455
guidesymcheck> mean and sd:         0.4784584291        0.4536080852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.4451948771        2.7447712553       -3.8163887012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33525 E=    -120.000542252833     steps=   95 RMS= 0.66196E-02 Markov E=    -120.344746092230     t=     2037.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33526 E=    -119.964809632760     steps=  105 RMS= 0.63880E-02 Markov E=    -120.344746092230     t=     2037.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33527 E=    -119.503422168292     steps=  102 RMS= 0.65125E-02 Markov E=    -120.344746092230     t=     2038.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33528 E=    -120.314263653122     steps=  169 RMS= 0.65967E-02 Markov E=    -120.344746092230     t=     2038.1
guidesymopt> initial guidesym value for identity orientation=    -20.22476330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25503535    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53029601     iterations=    13 aa      1.63940        -1.83155        0.540578E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62395187     iterations=     7 aa     -1.75654         1.26217        0.147154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21827873     iterations=    11 aa      1.02416         2.15294        0.806713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53029601     iterations=    27 aa     0.128343        -2.53091       -0.522658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23217201     iterations=     8 aa    -0.841052         1.23299         2.30866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41709144     iterations=    12 aa     0.161900        0.863663         1.25098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06590376     iterations=    10 aa     -1.85990        -1.43940        0.574534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15344016     iterations=     9 aa     -1.22334        0.541444         2.13299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37427609     iterations=    18 aa     -2.20126         1.37642         1.60461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53029601     iterations=    15 aa      1.42136        -2.00519       -0.452082E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57333182     iterations=    14 aa      1.94735         1.10107       -0.441354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02872370     iterations=    10 aa     0.402548         2.19364         1.34910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57333182     iterations=    12 aa      1.87083         1.20852       -0.377202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25516645     iterations=     9 aa     -1.60197       -0.694935        0.522839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41709144     iterations=    16 aa     -2.44157        0.400890E-01   -0.711277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36520707     iterations=    14 aa      1.25405        0.210531        0.111786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37427609     iterations=    19 aa     0.242801         2.04603        0.445033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23567531     iterations=    14 aa     0.363526E-01   -0.153471        -1.54691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37427609     iterations=    14 aa     -1.20526       -0.302059        -1.50681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41709144     iterations=    15 aa     -2.40872       -0.173070       -0.632412    
guidesymopt> BEST orientation guidesym value     -20.62395187     for aa     -1.756538130         1.262168949        0.1471535952     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3142637     RMS=    0.6596695210E-02
guidesymcheck> mean and sd:         0.4248096540        0.2599950955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.2872128973        1.2872128973       -3.6056269910
guidesymcheck> mean and sd:         0.4519291929        0.3197216370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6459019489        1.9327449942       -3.4330200676
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33529 E=    -119.485702311064     steps=   98 RMS= 0.78975E-02 Markov E=    -120.314263653122     t=     2038.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33530 E=    -117.857051307959     steps=   89 RMS= 0.70674E-02 Markov E=    -120.314263653122     t=     2038.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33531 E=    -119.695918597480     steps=  120 RMS= 0.65889E-02 Markov E=    -120.314263653122     t=     2038.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33532 E=    -119.895402268041     steps=  126 RMS= 0.58229E-02 Markov E=    -120.314263653122     t=     2038.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33533 E=    -120.391296911640     steps=   97 RMS= 0.69368E-02 Markov E=    -120.314263653122     t=     2038.4
guidesymopt> initial guidesym value for identity orientation=    -20.38687412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72573241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33915029     iterations=    15 aa    -0.323737       -0.782530         1.59641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57491591     iterations=    10 aa     0.790050       -0.205065        0.636220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32640971     iterations=     7 aa     0.185139E-01     1.49871        0.751678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23677028     iterations=     9 aa    -0.934045        -1.40019        0.418226    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81821967     iterations=     6 aa     -2.27835        0.197554E-01    0.845436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33873389     iterations=     8 aa    -0.618525        -1.93098         1.08038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68824868     iterations=     9 aa     0.765971        -2.30160       -0.339617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66233619     iterations=     8 aa     0.516522        0.675116       -0.192810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33915029     iterations=    19 aa      2.40065        0.130758       -0.264476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72573241     iterations=    20 aa      1.71008         1.35365       -0.267975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72573241     iterations=    20 aa     0.592190         2.12291        0.448290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38485773     iterations=     9 aa    -0.178718       -0.222793       -0.734174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45618160     iterations=    12 aa     0.714187        -1.66105        0.528549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47383956     iterations=    13 aa      1.92690        -1.07662        0.751578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55302765     iterations=    12 aa      1.83803         1.31288         1.28862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66233619     iterations=    16 aa    -0.748033        -2.17865        0.226791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68824868     iterations=    13 aa    -0.577723        0.475798        0.368933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29301550     iterations=     9 aa     0.150027        -1.58923       -0.235708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38485773     iterations=    11 aa    -0.311702         2.86470        0.163217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40212651     iterations=    13 aa     0.153361E-02    0.421733E-01    0.601057    
guidesymopt> BEST orientation guidesym value     -20.81821967     for aa     -2.278354608        0.1975538112E-01    0.8454357489     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3912969     RMS=    0.6936788239E-02
guidesymcheck> mean and sd:         0.4887924178        0.3870656295 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6546012922        1.6546012922       -3.7313838883
      42        1.8077408902        1.8077408902       -3.3578063497
guidesymcheck> suggest replacing atom       42 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33534 E=     -120.5936005832 steps=   80 RMS= 0.42692E-02                               t=     2038.5
guidesymcheck> suggest replacing atom        4 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33535 E=     -118.8852384461 steps=   48 RMS= 0.77421E-02                               t=     2038.5
guidesymcheck> mean and sd:         0.4790944611        0.3401117514 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.3912969     to     -120.5936006    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33536 E=    -120.316320176551     steps=   92 RMS= 0.76000E-02 Markov E=    -120.593600583217     t=     2038.6
guidesymopt> initial guidesym value for identity orientation=    -20.43669319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08057655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46836318     iterations=    17 aa    -0.254629       -0.175458         2.23518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70670186     iterations=    10 aa     -2.19385       -0.303038       -0.577009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50492906     iterations=    17 aa     -1.37353        0.809851         1.63925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70670186     iterations=     6 aa     -2.19821       -0.285179       -0.586084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49366152     iterations=    10 aa     -2.68065       -0.641782         1.00439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37146919     iterations=     7 aa    -0.229642         1.63588        -2.13781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36190856     iterations=    12 aa      1.99700         2.08586       -0.195390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39077259     iterations=    10 aa     -1.01600         1.49824       -0.963513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44410409     iterations=    13 aa    -0.322516       -0.795430         1.63932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83378468     iterations=    11 aa    -0.971286        0.888630        -2.67045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72494497     iterations=    12 aa      1.60976        -1.24358       -0.224946    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08057655     iterations=    11 aa      1.06152       -0.831734E-01     1.19734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83378468     iterations=    14 aa      1.69291         1.45015       -0.327847E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08057655     iterations=    15 aa    -0.240406         2.25723       -0.821700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27685335     iterations=     9 aa     0.936475        -1.42014       -0.842203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38636643     iterations=    12 aa     0.440529         1.34460        0.295380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41440370     iterations=     9 aa     0.701957E-03     1.35231         2.63259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72494497     iterations=    17 aa      1.98562         1.07015         1.16269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71919969     iterations=    12 aa     -1.55314       -0.715178        0.451646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48990508     iterations=     8 aa     -1.36715       -0.172598         2.25405    
guidesymopt> BEST orientation guidesym value     -21.08057655     for aa      1.061515452       -0.8317337322E-01     1.197343025     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5936006     RMS=    0.7599977193E-02
guidesymcheck> mean and sd:         0.4446063307        0.3179358262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4523453037        0.3378934075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4894417790        1.5139545135       -3.8256661667
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33537 E=    -120.203514119015     steps=   79 RMS= 0.64718E-02 Markov E=    -120.593600583217     t=     2038.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33538 E=    -119.285580331307     steps=   62 RMS= 0.77908E-02 Markov E=    -120.593600583217     t=     2038.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33539 E=    -120.137488657160     steps=  102 RMS= 0.56792E-02 Markov E=    -120.593600583217     t=     2038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33540 E=    -120.586608423960     steps=   58 RMS= 0.66049E-02 Markov E=    -120.593600583217     t=     2038.8
guidesymopt> initial guidesym value for identity orientation=    -20.41583509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08940138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82317250     iterations=    13 aa      1.74285        -1.52152        0.921266E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08940138     iterations=    16 aa     0.454583       -0.908036       -0.680669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82322899     iterations=     9 aa      2.30244        -1.11929        -1.16986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26716528     iterations=     8 aa     0.701869         1.94379        -2.20288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79402354     iterations=    11 aa     0.306597E-02    0.881747        0.965112    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08940138     iterations=    10 aa      1.07801         2.30075        -1.31771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82317250     iterations=    17 aa      2.36278       -0.418026        0.625333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53893265     iterations=     9 aa      1.07934        0.431338        -2.93755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42913116     iterations=     6 aa      2.29657       -0.963312       -0.652387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71143127     iterations=    11 aa     0.297268         1.42440        -2.24906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38264511     iterations=    12 aa     0.309525        -1.80741        0.964579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15404340     iterations=    11 aa    -0.359452        -1.37193       -0.834058    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08940138     iterations=    10 aa    -0.148269        -1.14306        -1.74746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81743816     iterations=    12 aa     -1.80517       -0.987490       -0.421044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81743816     iterations=     8 aa    -0.350199E-02     1.20713         1.30810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36666269     iterations=    19 aa     -1.25109       -0.418624        0.785965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69050204     iterations=    13 aa     -1.78841        -1.19611       -0.659980E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42913116     iterations=    15 aa     0.754713         2.46353        0.839633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46300555     iterations=     9 aa    -0.261255       -0.203970         2.37172    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08940138     iterations=     6 aa     -1.26418         1.74873       -0.244182    
guidesymopt> BEST orientation guidesym value     -21.08940138     for aa    -0.1482690302        -1.143057912        -1.747464641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5866084     RMS=    0.6604918448E-02
guidesymcheck> mean and sd:         0.4450731502        0.3181366591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4534943184        0.3371270999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4858210912        1.5106600566       -3.8293702773
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33541 E=    -119.785695017466     steps=  132 RMS= 0.73596E-02 Markov E=    -120.586608423960     t=     2038.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33542 E=    -120.638301679517     steps=   99 RMS= 0.70404E-02 Markov E=    -120.586608423960     t=     2039.0
guidesymopt> initial guidesym value for identity orientation=    -20.06302069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22108804    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36920674     iterations=     5 aa     -1.94585       -0.494149        -1.89117    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65115004     iterations=     8 aa     0.731828       -0.693023        0.421713E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62452426     iterations=    13 aa      2.40407       -0.164987         1.28073    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65115004     iterations=    10 aa      1.05932       -0.151376         1.12521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30976151     iterations=     9 aa    -0.320383        -1.10823         1.62969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35271523     iterations=    18 aa      1.10552       -0.611585        -1.21975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35271523     iterations=    17 aa     0.634018         1.15859         1.52944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14734067     iterations=     7 aa     0.173845       -0.756372       -0.165769    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70386923     iterations=     8 aa     -1.01477        0.734128        -2.54250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35271523     iterations=    13 aa     0.898046        0.841712        0.985870    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70386923     iterations=    20 aa    -0.956579       -0.127156        -1.18936    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70386923     iterations=    11 aa    -0.855204       -0.352479       -0.711365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65115004     iterations=     8 aa      1.10042       -0.140182E-01     1.35704    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70386923     iterations=    18 aa     -2.54549         1.62483         1.42763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14822200     iterations=     9 aa     -1.21511        -1.24714       -0.396425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06958922     iterations=    14 aa     0.613754       -0.225740        -1.00824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32024217     iterations=    11 aa      1.86631        0.471308        0.532715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12079111     iterations=     9 aa     0.228622       -0.142333         2.20540    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70386923     iterations=    13 aa      2.07119        -1.84300        -1.34254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51227426     iterations=    25 aa     -2.24247        0.360298        -1.13818    
guidesymopt> BEST orientation guidesym value     -20.70386923     for aa      2.071191949        -1.843004704        -1.342540157     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6383017     RMS=    0.7040352019E-02
guidesymcheck> mean and sd:         0.4597974032        0.2935404375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6574749298        1.6574749298       -3.5863632095
guidesymcheck> mean and sd:         0.4593927142        0.2704676017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.2902744220        1.6551210266       -3.5444319747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33543 E=    -120.642703356318     steps=   73 RMS= 0.67384E-02 Markov E=    -120.638301679517     t=     2039.0
guidesymopt> initial guidesym value for identity orientation=    -20.08954062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25564294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63362559     iterations=     8 aa    -0.424205        0.602135       -0.224897    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63362559     iterations=    11 aa     0.882654E-01    0.820050        -1.59373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11162205     iterations=     9 aa      1.25036        0.773395       -0.803878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19246821     iterations=    11 aa      1.64184        0.599894        0.432981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16293379     iterations=    10 aa     0.926032E-01    0.306113E-01    -1.11618    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72191715     iterations=    18 aa     0.575466        -1.05969         2.29595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28715102     iterations=    11 aa     -2.50683        -1.55895        0.271254    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63362559     iterations=     9 aa    -0.550539        0.489105        0.215473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28715102     iterations=     8 aa     0.217623        0.212892         2.02414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63362559     iterations=    12 aa      2.40566       -0.602796        0.534095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19246821     iterations=     7 aa     0.778695        -1.97326        -1.71880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61547069     iterations=     9 aa      1.33622        -2.10876         1.46157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30698962     iterations=    14 aa    -0.204023        -1.58694       -0.176929    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78806761     iterations=     7 aa     0.195396E-01     2.29805       -0.937250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61547069     iterations=    16 aa      1.31860        -2.11389         1.45603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65612272     iterations=    12 aa    -0.902702        0.343141        -2.18284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31766495     iterations=    13 aa     0.374606E-01    0.832422         1.95233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72191715     iterations=     8 aa      1.78415         1.32053       -0.185648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23847672     iterations=    10 aa    -0.280436        -2.41524        -1.36029    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78806761     iterations=    14 aa     -2.03949        0.743770        0.460120    
guidesymopt> BEST orientation guidesym value     -20.78806761     for aa     0.1953957186E-01     2.298046912       -0.9372498794     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6427034     RMS=    0.6738394129E-02
guidesymcheck> mean and sd:         0.5127337969        0.3533265825 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4824014570        0.3264909210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33544 E=    -119.454936711609     steps=  139 RMS= 0.76690E-02 Markov E=    -120.642703356318     t=     2039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33545 E=    -120.518906938297     steps=   92 RMS= 0.74451E-02 Markov E=    -120.642703356318     t=     2039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33546 E=    -120.272340846896     steps=   87 RMS= 0.73194E-02 Markov E=    -120.642703356318     t=     2039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33547 E=    -120.190912490889     steps=  171 RMS= 0.58006E-02 Markov E=    -120.642703356318     t=     2039.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33548 E=    -120.642964822982     steps=   68 RMS= 0.64311E-02 Markov E=    -120.642703356318     t=     2039.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33549 E=    -119.720064849507     steps=  108 RMS= 0.55173E-02 Markov E=    -120.642964822982     t=     2039.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33550 E=    -120.214252080051     steps=   99 RMS= 0.77800E-02 Markov E=    -120.642964822982     t=     2039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33551 E=    -120.318267815221     steps=   60 RMS= 0.63703E-02 Markov E=    -120.642964822982     t=     2039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33552 E=    -120.638721594043     steps=   92 RMS= 0.79608E-02 Markov E=    -120.642964822982     t=     2039.6
guidesymopt> initial guidesym value for identity orientation=    -20.10377938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17266188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52859545     iterations=    10 aa      1.06119        0.396181       -0.791305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33080166     iterations=    28 aa     -1.24614        0.856150E-01    0.131573    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61274935     iterations=    13 aa      2.55383        0.396197         1.10522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99200714     iterations=     9 aa     -1.69563       -0.109670        -1.66812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72265463     iterations=    12 aa      2.34906       -0.745413E-01   -0.854638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55306750     iterations=    14 aa     0.874266        0.344799       -0.206861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18237371     iterations=     7 aa    -0.511544         1.47073         1.34813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17266188     iterations=    17 aa      2.40313         2.19328       -0.290196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21362982     iterations=     8 aa      1.17068        -2.09280         1.94693    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72265463     iterations=     7 aa     -1.07025        0.599770        -2.31834    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33080166     iterations=    11 aa      1.00868         2.06153         1.57336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25749216     iterations=     7 aa      1.99646        0.841505        0.937304    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72265463     iterations=    23 aa     0.434021        -1.09395         2.14699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19985481     iterations=    11 aa     -2.17629        -1.00384       -0.614336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17878799     iterations=    22 aa      2.15872         2.40540        0.159397E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18610219     iterations=    11 aa     0.638186       -0.520217         1.07375    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72265463     iterations=     7 aa      2.03159        0.919278       -0.380622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21907784     iterations=     8 aa     -1.50435        0.846601       -0.207865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23696742     iterations=     8 aa     -1.53134        -1.44291       -0.484536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42299622     iterations=     7 aa      1.67162        0.798480        -1.64698    
guidesymopt> BEST orientation guidesym value     -20.72265463     for aa     0.4340208273        -1.093945930         2.146994471     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6387216     RMS=    0.7960809080E-02
guidesymcheck> mean and sd:         0.4775856339        0.2914063472 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694442031        0.2903334477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4966165569        2.4829010472       -3.5877562782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33553 E=    -120.549494943232     steps=  138 RMS= 0.71778E-02 Markov E=    -120.638721594043     t=     2039.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33554 E=    -120.419984351883     steps=   68 RMS= 0.52411E-02 Markov E=    -120.638721594043     t=     2039.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33555 E=    -120.572000482503     steps=   83 RMS= 0.78205E-02 Markov E=    -120.638721594043     t=     2039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33556 E=    -119.430577021373     steps=   80 RMS= 0.71559E-02 Markov E=    -120.638721594043     t=     2039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33557 E=    -120.375893615521     steps=  105 RMS= 0.79597E-02 Markov E=    -120.638721594043     t=     2039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33558 E=    -120.136477736046     steps=   76 RMS= 0.37138E-02 Markov E=    -120.638721594043     t=     2039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33559 E=    -119.706320778547     steps=  175 RMS= 0.73670E-02 Markov E=    -120.638721594043     t=     2040.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33560 E=    -120.638846690684     steps=   59 RMS= 0.66896E-02 Markov E=    -120.638721594043     t=     2040.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33561 E=    -120.638869751684     steps=   55 RMS= 0.62234E-02 Markov E=    -120.638846690684     t=     2040.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33562 E=    -120.643084081630     steps=   80 RMS= 0.68651E-02 Markov E=    -120.638869751684     t=     2040.2
guidesymopt> initial guidesym value for identity orientation=    -20.06944129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71323759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60811742     iterations=     8 aa      2.26568       -0.696865        0.699020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68943946     iterations=    26 aa    -0.595031       -0.411225       -0.388259    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78804196     iterations=     9 aa     0.378259        -1.08454         1.99813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71323759     iterations=    11 aa      2.55653        0.754751        0.931941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71323759     iterations=    13 aa    -0.850287       -0.719485         2.86402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61306884     iterations=     9 aa      1.29126       -0.632540        -2.21858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37350925     iterations=     7 aa    -0.337191        -1.54197       -0.351534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77953979     iterations=    11 aa    -0.796671E-01     2.27758       -0.889414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68943946     iterations=    14 aa    -0.782255       -0.586434E-01    -1.39741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25089256     iterations=    10 aa     0.195326       -0.437231        -2.77030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26538301     iterations=    17 aa     -1.74656         1.28196        -1.62560    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10638175     iterations=    21 aa     -1.95426        0.483621E-01    -1.57625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25719582     iterations=    10 aa      1.69826         1.41208        0.373280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35994244     iterations=     7 aa      1.03524        0.678690        0.468584    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78804196     iterations=    17 aa     0.211776        -1.07414         1.74846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28838601     iterations=    28 aa     -1.99161        -2.22772        0.358134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35994244     iterations=    16 aa     -1.94350        0.669677E-01   -0.462728    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78804196     iterations=    19 aa    -0.922822       -0.326648       -0.865593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42957532     iterations=    12 aa     -2.29599        0.204749       -0.691213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77953979     iterations=    12 aa     -2.29991       -0.493960         1.06197    
guidesymopt> BEST orientation guidesym value     -20.78804196     for aa     0.2117763444        -1.074138655         1.748460687     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6430841     RMS=    0.6865107164E-02
guidesymcheck> mean and sd:         0.4717457186        0.2740052182 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4870770549        0.2954157981 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33563 E=    -119.624316425417     steps=  117 RMS= 0.72610E-02 Markov E=    -120.643084081630     t=     2040.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33564 E=    -120.167929271838     steps=   72 RMS= 0.79777E-02 Markov E=    -120.643084081630     t=     2040.3
guidesymopt> initial guidesym value for identity orientation=    -19.97611668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19919221    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35000367     iterations=    10 aa     -2.31043         1.25840       -0.760798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29039810     iterations=     9 aa      1.41092        0.925598         2.39436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23879913     iterations=     6 aa     -1.35647         1.05458         1.21845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18029410     iterations=    15 aa     -2.27395         1.13408         1.42449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19919221     iterations=    11 aa     -1.72026        -2.51408        0.403952    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55263879     iterations=    12 aa      1.07273         2.28560        -1.30532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18029410     iterations=    15 aa     -1.39600        0.142202E-02    -2.35992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43559386     iterations=    14 aa     -1.49912        -1.35835       -0.110756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96673051     iterations=     6 aa      1.22683        -2.77412       -0.389607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35000367     iterations=    11 aa     0.661425        0.201508       -0.273441    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74281859     iterations=     9 aa     0.627023        -1.06365         2.37162    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74281859     iterations=     6 aa     -1.06906        0.200876        -1.79774    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74281859     iterations=    15 aa     -1.00528       -0.874272E-01    -1.30566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14251819     iterations=     8 aa    -0.619017E-01    0.630300         1.60918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10741772     iterations=    11 aa      1.35032       -0.636082       -0.127558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53441705     iterations=    10 aa     -1.06503       -0.339130       -0.571688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18029410     iterations=     7 aa    -0.285081        -1.00558       -0.800347E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19919221     iterations=    17 aa     -2.68191        -1.18348        0.276837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18029410     iterations=    21 aa     -2.34864         1.04847         1.45501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32550468     iterations=    14 aa     0.711935       -0.713192       -0.478277    
guidesymopt> BEST orientation guidesym value     -20.74281859     for aa     -1.069061335        0.2008758560        -1.797735643     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1679293     RMS=    0.7977738964E-02
guidesymcheck> mean and sd:         0.4764369153        0.3094369358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6088768826        1.6088768826       -2.8507066563
guidesymcheck> mean and sd:         0.4908368601        0.3387495051 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6088768826        1.9844702038       -3.4882474185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33565 E=    -119.240948141046     steps=   72 RMS= 0.76883E-02 Markov E=    -120.167929271838     t=     2040.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33566 E=    -120.334824926255     steps=  133 RMS= 0.62948E-02 Markov E=    -120.167929271838     t=     2040.5
guidesymopt> initial guidesym value for identity orientation=    -20.07562923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97113445    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30939953     iterations=    20 aa     0.565751        -1.60163        -2.15268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51153132     iterations=     8 aa     -1.51890        -1.21603        0.426210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20537141     iterations=    19 aa    -0.259141        -1.87621         2.17756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20537141     iterations=    10 aa     -1.17469        0.979481        -1.18480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20537141     iterations=    29 aa      1.71878        0.141073        0.745985E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17976757     iterations=     8 aa     -1.45997         1.10203         1.29724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16407532     iterations=    10 aa    -0.552360E-01    0.141222         1.50596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20537141     iterations=     8 aa     -1.40337        0.257514       -0.351601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46439137     iterations=     8 aa    -0.777863        -1.95079        0.536935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93874342     iterations=    13 aa      1.33402        -1.46209        -1.84246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30939953     iterations=     9 aa     -1.09062         1.85419        -1.48393    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97113445     iterations=    23 aa     -1.00745       -0.167987        -1.16171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22431096     iterations=    15 aa    -0.199119        -1.24338       -0.744948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25455749     iterations=    14 aa     0.739355        0.932196E-01   -0.945022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51153132     iterations=    11 aa     0.512804         1.25102         1.42277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07711982     iterations=    11 aa     -1.98156        0.556411        -2.25917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46439137     iterations=     7 aa     -1.51466        -1.39011       -0.139566E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53139933     iterations=     8 aa      1.06695        0.117676         1.93668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51153132     iterations=    14 aa     0.737150         1.05689         1.05029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04613268     iterations=    12 aa      1.27792        0.813334         1.56113    
guidesymopt> BEST orientation guidesym value     -20.97113445     for aa      1.816070005         1.227627215       -0.2303084308     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3348249     RMS=    0.6294801942E-02
guidesymcheck> mean and sd:         0.4473788348        0.3417021543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4237543469        0.3113778993 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33567 E=    -120.469814691408     steps=  149 RMS= 0.73310E-02 Markov E=    -120.334824926255     t=     2040.6
guidesymopt> initial guidesym value for identity orientation=    -20.05416507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52158448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13956751     iterations=     7 aa     -1.22303        0.901441         2.38135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25147322     iterations=     9 aa     -2.34305         1.88482       -0.506465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33043577     iterations=    14 aa      1.15909        0.694807        -2.16914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32292486     iterations=     9 aa    -0.911823        -1.29879        -2.13415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28202346     iterations=    10 aa      1.31666       -0.628689         2.33522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39396950     iterations=    14 aa      1.33312        -1.32783        -1.21452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10750810     iterations=     7 aa     -1.16598        -1.01619       -0.796849    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67397696     iterations=    17 aa      2.54918        0.171493       -0.654092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12004963     iterations=    14 aa     -1.30579        -2.69471       -0.265254E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22118974     iterations=    12 aa     -1.51908       -0.818837       -0.400907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52158448     iterations=     8 aa     0.453786        -2.26767       -0.426342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55303401     iterations=    15 aa    -0.468971E-01    -2.51681       -0.706389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19771927     iterations=    13 aa     0.287433         1.65613       -0.318770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63386455     iterations=    12 aa      1.03382        -2.17321         1.35701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27001645     iterations=    14 aa     0.314103        0.182028         1.74758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62545581     iterations=    17 aa     0.974782        -1.22487        -2.13431    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67397696     iterations=     9 aa    -0.790905       -0.681034E-02    -1.57391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55303401     iterations=    12 aa     0.353150        -2.44307       -0.571897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41216922     iterations=    10 aa    -0.840197       -0.979492        -2.48704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27001645     iterations=     6 aa     -1.18264        -2.85561        0.495414    
guidesymopt> BEST orientation guidesym value     -20.67397696     for aa      2.549176903        0.1714929333       -0.6540915755     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4698147     RMS=    0.7331002478E-02
guidesymcheck> mean and sd:         0.5180294791        0.4380463192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8495171509        1.8495171509       -2.9412749764
guidesymcheck> mean and sd:         0.5126106587        0.4757104850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.7737431358        4.6232602867       -2.9412749764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33568 E=    -119.850605549811     steps=   73 RMS= 0.48097E-02 Markov E=    -120.469814691408     t=     2040.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33569 E=    -119.022977896765     steps=   78 RMS= 0.72963E-02 Markov E=    -120.469814691408     t=     2040.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33570 E=    -118.818220954576     steps=  102 RMS= 0.75165E-02 Markov E=    -120.469814691408     t=     2040.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33571 E=    -119.822420915590     steps=   67 RMS= 0.77942E-02 Markov E=    -120.469814691408     t=     2040.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33572 E=    -119.232206456230     steps=  108 RMS= 0.74252E-02 Markov E=    -120.469814691408     t=     2040.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33573 E=    -120.764332227586     steps=   84 RMS= 0.75688E-02 Markov E=    -120.469814691408     t=     2040.9
guidesymopt> initial guidesym value for identity orientation=    -20.01456203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51689000    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92565814     iterations=     9 aa    -0.351213       -0.921408        0.721999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10464449     iterations=    16 aa     -1.54514       -0.735236        -1.30870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60357482     iterations=    13 aa     0.542833       -0.782987         2.55902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45082976     iterations=     9 aa     -1.76089         1.24421        -1.21373    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92565814     iterations=    19 aa      1.22101         1.81207        0.185869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51689000     iterations=    16 aa     0.344552        -2.26179         1.04720    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92565814     iterations=    11 aa     -1.00892       -0.183939        -1.16312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91686347     iterations=    10 aa     0.140166         2.40793       -0.413580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31135237     iterations=    18 aa     -1.23542         1.57356       -0.319121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09343878     iterations=    13 aa    -0.136814E-01    0.140268        0.676879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30858704     iterations=    15 aa     -1.11842        0.791166       -0.887421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07819774     iterations=     8 aa     0.724379E-01   -0.865593E-01    0.910426    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92565814     iterations=     8 aa    -0.675679       -0.685671       -0.396465E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16365431     iterations=    10 aa      1.71312        -2.03703         1.06143    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92565814     iterations=    10 aa      2.28297        -1.21722        -1.30339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07819774     iterations=    18 aa    -0.515737E-01   -0.106385        -1.38361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30858704     iterations=    26 aa      1.43975        -1.26857       -0.874520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45082976     iterations=     9 aa    -0.987806        -1.80903        0.947950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45082976     iterations=    15 aa     -1.20524        -1.61620        0.772612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42020656     iterations=     9 aa      1.35723        -1.48557        0.788272    
guidesymopt> BEST orientation guidesym value     -20.92565814     for aa      2.282970841        -1.217223495        -1.303387345     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7643322     RMS=    0.7568794283E-02
guidesymcheck> mean and sd:         0.4495652834        0.3236933015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4462141779        1.4462141779       -3.1871432484
guidesymcheck> mean and sd:         0.4502300351        0.3233524035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33574 E=    -120.375602906348     steps=   69 RMS= 0.79350E-02 Markov E=    -120.764332227586     t=     2041.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33575 E=    -120.058156213397     steps=   81 RMS= 0.54844E-02 Markov E=    -120.764332227586     t=     2041.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33576 E=    -119.989751618457     steps=   98 RMS= 0.74174E-02 Markov E=    -120.764332227586     t=     2041.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33577 E=    -120.765258693553     steps=   71 RMS= 0.44805E-02 Markov E=    -120.764332227586     t=     2041.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33578 E=    -120.505341611329     steps=   66 RMS= 0.72473E-02 Markov E=    -120.765258693553     t=     2041.2
guidesymopt> initial guidesym value for identity orientation=    -20.05642792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02702127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38483371     iterations=     9 aa     -2.13691        0.138617        0.663738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64225742     iterations=    17 aa     -1.75122         1.36175        -1.31855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19635385     iterations=    11 aa     -2.14433        -2.04707        0.432414    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02702127     iterations=    17 aa     0.520695        -1.08133         2.17353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64225742     iterations=    21 aa     -1.77359         1.30993        -1.29183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38604089     iterations=    10 aa      1.79142        0.496489        0.518284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51908377     iterations=    14 aa      1.75892         2.71926         1.32632    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02702127     iterations=    13 aa      2.37514       -0.224170       -0.972644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19708065     iterations=     9 aa    -0.974046         1.43496         1.00915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64225742     iterations=    13 aa     -1.68407         1.50302        -1.38977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13692804     iterations=     9 aa     -1.65946         2.50194        0.831359E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25993371     iterations=     8 aa      1.04145       -0.341686        -2.26609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21276640     iterations=    13 aa     0.508531         1.36457        -1.64164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31975220     iterations=    14 aa      2.35089         1.01789         1.14787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64225742     iterations=    10 aa     0.713590         1.03603        0.996694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64225742     iterations=    14 aa     0.526988         1.19616         1.31878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64225742     iterations=    12 aa      1.11941       -0.882007        -1.82590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38604089     iterations=    14 aa     -1.23102       -0.617238        0.954685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64225742     iterations=    20 aa    -0.273365         1.56621         2.27200    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02702127     iterations=    12 aa      2.35556       -0.918604        -1.20869    
guidesymopt> BEST orientation guidesym value     -21.02702127     for aa      2.375142906       -0.2241697139       -0.9726444467     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5053416     RMS=    0.7247340830E-02
guidesymcheck> mean and sd:         0.4142132716        0.3033345138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4070750919        1.4070750919       -3.1734359690
guidesymcheck> mean and sd:         0.4361691645        0.3256195085 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33579 E=    -118.932179896858     steps=   75 RMS= 0.62502E-02 Markov E=    -120.505341611329     t=     2041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33580 E=    -119.184922414146     steps=  114 RMS= 0.79960E-02 Markov E=    -120.505341611329     t=     2041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33581 E=    -120.513673076035     steps=   67 RMS= 0.72554E-02 Markov E=    -120.505341611329     t=     2041.4
guidesymopt> initial guidesym value for identity orientation=    -20.04956466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16835124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96754360     iterations=    10 aa      2.80279        0.647102        0.275347    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42987264     iterations=     9 aa      1.28534         2.28219        -1.53833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08311679     iterations=     8 aa    -0.918520        0.634096         2.23375    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05333679     iterations=     8 aa     -1.10911        0.265090        -1.91953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42987264     iterations=    14 aa      1.03341         1.04059         2.44956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54021664     iterations=     7 aa     0.260202        0.918002        -1.55133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39680165     iterations=    13 aa      1.74857       -0.571970       -0.302912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67287356     iterations=    17 aa     0.863400        0.855125        0.663114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08311679     iterations=     7 aa    -0.968828        0.600632         2.32048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67287356     iterations=    10 aa      1.14858        -2.38398         1.78780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96754360     iterations=     8 aa     0.848070         3.03197        0.495935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39680165     iterations=    11 aa    -0.112676         2.63506         2.01022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54021664     iterations=    13 aa     0.578825        -2.23449       -0.312106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67287356     iterations=    12 aa     -1.99129        0.481161       -0.827065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84895213     iterations=    10 aa     -1.66987        0.748343E-01     1.05978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22207751     iterations=     7 aa     -2.05175       -0.871213E-01    -2.19392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42987264     iterations=    14 aa     -1.10230         1.80277       -0.493470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42987264     iterations=    12 aa      1.11346       -0.808801E-01    0.976757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35386778     iterations=    12 aa     0.748743         2.64283         1.67896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84895213     iterations=     8 aa     -1.68315        0.151232E-01     1.11336    
guidesymopt> BEST orientation guidesym value     -21.05333679     for aa     -1.109112786        0.2650899141        -1.919527372     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5136731     RMS=    0.7255363183E-02
guidesymcheck> mean and sd:         0.4435788526        0.3336015134 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4159103124        0.3056422567 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3603563885        1.4914501191       -3.1795674451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33582 E=    -118.873659724779     steps=  120 RMS= 0.78880E-02 Markov E=    -120.513673076035     t=     2041.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33583 E=    -120.848992062016     steps=   77 RMS= 0.59417E-02 Markov E=    -120.513673076035     t=     2041.5
guidesymopt> initial guidesym value for identity orientation=    -20.01323453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56706774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60095016     iterations=     9 aa    -0.585983       -0.456998       -0.237339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99857136     iterations=    13 aa    -0.345937         1.17244        -2.67120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43683778     iterations=    20 aa      1.70851         2.12139        -1.53859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56706774     iterations=     9 aa      1.26586       -0.382320        -1.90738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15160763     iterations=    14 aa     0.759824        -1.46219        0.904512    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60416963     iterations=    12 aa     0.138691        0.903079        -1.29148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28860173     iterations=    11 aa     -2.33246       -0.752804       -0.714506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51797822     iterations=    16 aa      2.40189        0.831362         1.16582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09906415     iterations=    10 aa     -1.23369       -0.898983        0.825486    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89973053     iterations=    12 aa    -0.530017       -0.818647        0.329041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00508673     iterations=    12 aa      1.32400        0.181533         2.66066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15160763     iterations=    10 aa     -2.15295        0.318661         2.17895    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89973053     iterations=    12 aa    -0.256988       -0.975238        0.909933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41935810     iterations=    16 aa     -2.26255        0.162011       -0.640886    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60416963     iterations=    12 aa      1.42495         3.06673         1.25868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60095016     iterations=    11 aa     0.582077         2.39259        0.496356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43683778     iterations=     6 aa     -1.97449        0.809669        0.358939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10917174     iterations=     8 aa     0.179997        -1.46323       -0.117100    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89973053     iterations=    12 aa    -0.494783       -0.843545        0.410090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43683778     iterations=    16 aa     0.337103         2.33862        -1.13910    
guidesymopt> BEST orientation guidesym value     -20.89973053     for aa    -0.2569880041       -0.9752375688        0.9099331183     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8489921     RMS=    0.5941745485E-02
guidesymcheck> mean and sd:         0.4485147543        0.3162104072 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4414409172        0.3236740454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4569382192        2.2931746020       -3.2143587013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33584 E=    -119.254892321441     steps=  116 RMS= 0.75525E-02 Markov E=    -120.848992062016     t=     2041.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33585 E=    -121.203165837182     steps=  104 RMS= 0.65632E-02 Markov E=    -120.848992062016     t=     2041.7
guidesymopt> initial guidesym value for identity orientation=    -20.05855026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02348024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33931678     iterations=    10 aa     0.287083        0.769540        0.359771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32504557     iterations=     8 aa     -1.73893        0.399474E-01    -1.77357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37093750     iterations=    16 aa     0.160964        -1.26724        -1.03068    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02348024     iterations=    18 aa    -0.176652       -0.968835         1.06794    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02348024     iterations=    14 aa     0.525625E-01    -1.03565         1.48896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54160056     iterations=     9 aa    -0.397009         1.57391         2.37636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31378766     iterations=     9 aa     -1.02519        0.841189         1.25984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54037788     iterations=    17 aa     -1.32183        -1.57412        0.411784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47130025     iterations=    11 aa     0.909280       -0.458522        0.546281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32504557     iterations=     9 aa      1.74729        0.567897        -1.15250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55102125     iterations=    18 aa    -0.696762        0.620602        0.703106    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02348024     iterations=    27 aa      1.27970        -2.89430        -1.47244    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02348024     iterations=    17 aa     0.220933        -1.06178         1.76692    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02348024     iterations=    16 aa      1.13697       -0.936942         2.91476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31624706     iterations=     9 aa    -0.484130       -0.472449        0.627062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62308599     iterations=    11 aa      2.25327       -0.611736        0.519964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33931678     iterations=    18 aa     0.228558E-01    0.852607        0.981181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33931678     iterations=    13 aa     0.529748        -2.39513        0.735224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22095964     iterations=    13 aa     0.709429E-01   -0.266608        -2.49544    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02348024     iterations=     9 aa    -0.461534       -0.822424        0.458184    
guidesymopt> BEST orientation guidesym value     -21.02348024     for aa    -0.1766523875       -0.9688348200         1.067937946     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2031658     RMS=    0.6563194067E-02
guidesymcheck> mean and sd:         0.4431228138        0.3163828387 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4065881761        0.2687590477 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33586 E=    -120.185474785352     steps=   93 RMS= 0.72723E-02 Markov E=    -121.203165837182     t=     2041.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33587 E=    -121.177836208243     steps=   77 RMS= 0.45961E-02 Markov E=    -121.203165837182     t=     2041.8
guidesymopt> initial guidesym value for identity orientation=    -20.05696288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08156589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96346709     iterations=     9 aa     -1.45554        0.571513        0.649059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36610125     iterations=     9 aa     0.134043         1.42999         2.49842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99346455     iterations=     7 aa     0.482100         1.97179         2.31136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36705868     iterations=    13 aa      1.23180        -1.42577        -1.39808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55359768     iterations=    11 aa     -2.28553       -0.375765         1.01283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31486217     iterations=     8 aa     0.103843         1.62303       -0.133648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55359768     iterations=    12 aa      1.12842        0.999927E-01     1.49565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18461631     iterations=    16 aa      1.57146       -0.780207        -1.92214    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08156589     iterations=    12 aa     -1.06237        0.244598E-01    -1.53758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56406793     iterations=    12 aa     0.117296        -2.21185        0.975257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56406793     iterations=    21 aa     -1.46882        -1.43919       -0.374192E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08156589     iterations=    12 aa    -0.214041       -0.970861        0.990289    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08156589     iterations=    18 aa    -0.806273         2.33398         1.12424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55359768     iterations=    11 aa     0.768516       -0.666415        0.445227E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56123524     iterations=    13 aa     -1.95661       -0.337720       -0.279975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33504618     iterations=     8 aa     0.303266        0.513214E-02     2.92366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36705868     iterations=     9 aa     -1.15670         1.17881        -1.41747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67052818     iterations=    13 aa    -0.713731        0.392178        0.472148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12545458     iterations=    10 aa     -1.52753        -1.79486       -0.608175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45185458     iterations=     9 aa      1.21782        -1.79046       -0.799926    
guidesymopt> BEST orientation guidesym value     -21.08156589     for aa    -0.2140411677       -0.9708610174        0.9902894573     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1778362     RMS=    0.4596053055E-02
guidesymcheck> mean and sd:         0.4160242777        0.2849560649 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4263834276        0.3064566654 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33588 E=    -119.756315284740     steps=  131 RMS= 0.77609E-02 Markov E=    -121.177836208243     t=     2041.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33589 E=    -120.252680077758     steps=   73 RMS= 0.73911E-02 Markov E=    -121.177836208243     t=     2042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33590 E=    -120.850293458840     steps=   62 RMS= 0.69334E-02 Markov E=    -121.177836208243     t=     2042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33591 E=    -121.079433001605     steps=   91 RMS= 0.71315E-02 Markov E=    -121.177836208243     t=     2042.0
guidesymopt> initial guidesym value for identity orientation=    -20.11075716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23383356    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41787996     iterations=    16 aa     -1.74087       -0.911739        0.141877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37165992     iterations=     9 aa     0.119353        -2.28678        0.928760    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86760352     iterations=    13 aa     -1.15233        0.465031        -2.25423    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93725050     iterations=     7 aa    -0.777177        -1.53063       -0.295855E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97855031     iterations=    11 aa      2.19009         2.13203       -0.571075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31583356     iterations=     7 aa    -0.287231        -1.49852       -0.385187    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86760352     iterations=    22 aa    -0.146008         2.30933        0.840878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69314331     iterations=    13 aa    -0.659336        0.448757        0.349537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25716267     iterations=    19 aa     -1.04631        -1.18143         1.89713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45446203     iterations=    12 aa     -1.41999        -1.79173        0.390730    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86760352     iterations=    16 aa      2.26312        0.364905       -0.777742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31583356     iterations=    11 aa     -1.83089       -0.603301        -1.96904    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45446203     iterations=     9 aa     -1.75426        -1.42656        0.161114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46664676     iterations=    15 aa      1.62513         2.08900        -1.45512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06804672     iterations=     8 aa     0.124409         1.38161        -2.65195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34815611     iterations=    16 aa    -0.440280        -2.29663        0.623035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31583356     iterations=    10 aa      1.08590        -1.19727         1.08333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94629679     iterations=    11 aa     -1.40032        0.829959        0.752278    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86760352     iterations=    18 aa    -0.742983       -0.620650       -0.312856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90642467     iterations=    10 aa     0.632454       -0.333503E-01     1.28475    
guidesymopt> BEST orientation guidesym value     -20.86760352     for aa    -0.1460076046         2.309332874        0.8408779141     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0794330     RMS=    0.7131502081E-02
guidesymcheck> mean and sd:         0.4595932020        0.3519606249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5837667751        1.5837667751       -3.3685322406
guidesymcheck> mean and sd:         0.4457502447        0.3350983559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4567639719        1.5844598334       -3.6266671294
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33592 E=    -120.242043773375     steps=   70 RMS= 0.79799E-02 Markov E=    -121.079433001605     t=     2042.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33593 E=    -119.591867091550     steps=  122 RMS= 0.69235E-02 Markov E=    -121.079433001605     t=     2042.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33594 E=    -119.499717027939     steps=   85 RMS= 0.78088E-02 Markov E=    -121.079433001605     t=     2042.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33595 E=    -121.412708284872     steps=   84 RMS= 0.61595E-02 Markov E=    -121.079433001605     t=     2042.3
guidesymopt> initial guidesym value for identity orientation=    -20.25497268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34457982    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34457982     iterations=    17 aa     -2.37683         1.91954        0.204680    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17136425     iterations=    10 aa    -0.298103        -1.90015         1.98319    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43898446     iterations=    11 aa      1.09449        0.419133       -0.117987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34457982     iterations=     8 aa    -0.205943       -0.301925E-01    -2.55951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09545720     iterations=    10 aa     0.584562         2.72423        -1.21701    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62566433     iterations=     7 aa      1.24760       -0.318882        -1.93639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34457982     iterations=    15 aa    -0.611975E-01   -0.144985       -0.513480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53592317     iterations=    11 aa     -1.04900         1.86721       -0.352207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53592317     iterations=    12 aa    -0.518091         2.13500       -0.665515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53592317     iterations=    12 aa     -2.20858        -1.17367         1.32756    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01328217     iterations=    11 aa      1.40739         1.68517        0.536925E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20314880     iterations=    18 aa     -1.21607        -1.17200        -2.28474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26257129     iterations=     7 aa     -1.75273        0.700526         1.60552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34457982     iterations=    11 aa     0.712470E-01   -0.148818         1.17481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62566433     iterations=    12 aa     0.287162         1.06460        0.838879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34457982     iterations=    30 aa    -0.226395        0.353382E-02    -2.88040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62566433     iterations=    11 aa     0.182354        -2.22317        0.954414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53592317     iterations=    17 aa     0.407538         2.31598        -1.09589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53592317     iterations=     9 aa      1.21156         2.23219        -1.37204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53592317     iterations=    13 aa    -0.767209        -1.16879        -2.45856    
guidesymopt> BEST orientation guidesym value     -21.01328217     for aa      1.407387325         1.685174673        0.5369249796E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4127083     RMS=    0.6159527266E-02
guidesymcheck> mean and sd:         0.4443633817        0.3391994110 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4265020134        0.3164807448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33596 E=    -120.802317606912     steps=   53 RMS= 0.71497E-02 Markov E=    -121.412708284872     t=     2042.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33597 E=    -120.695243441029     steps=   67 RMS= 0.77149E-02 Markov E=    -121.412708284872     t=     2042.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33598 E=    -121.420250618884     steps=   60 RMS= 0.70347E-02 Markov E=    -121.412708284872     t=     2042.4
guidesymopt> initial guidesym value for identity orientation=    -20.28162863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32236878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63885631     iterations=    11 aa     -2.16237       -0.356714       -0.786831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53069335     iterations=    19 aa    -0.576233         1.17098         2.71470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53561283     iterations=    27 aa     -1.69628         1.28197        0.135898    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63885631     iterations=    11 aa     -2.27682        0.860214        -1.31398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72053899     iterations=    10 aa      1.40001        -1.85293       -0.162367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35666790     iterations=    12 aa     0.192523       -0.762058E-01     2.59722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32236878     iterations=     9 aa     0.344414E-01   -0.741506E-01   -0.658433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25341021     iterations=    17 aa      1.96255        0.513870E-01    0.190416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53069335     iterations=    10 aa     0.277821E-01     1.05662         1.87299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96660934     iterations=    10 aa     -1.57848       -0.229482        -1.87233    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03048845     iterations=    13 aa    -0.869143       -0.414467       -0.702584    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72053899     iterations=    13 aa      2.28174       -0.637581        0.488480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45222488     iterations=    13 aa      1.24360       -0.301572        -1.18234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20613532     iterations=    11 aa      1.87597         1.58775         1.10167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52723972     iterations=    15 aa    -0.845851        -1.98524        0.611205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25341021     iterations=     7 aa      1.18264        -1.78171        -1.09458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09125059     iterations=     7 aa      1.01588        -1.40537        -1.65278    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03048845     iterations=    14 aa    -0.841254       -0.456822       -0.605835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18531968     iterations=     6 aa     -1.59549        0.191100         2.13259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20613532     iterations=    18 aa    -0.939362        0.163572        0.346455    
guidesymopt> BEST orientation guidesym value     -21.03048845     for aa    -0.8691434326       -0.4144668758       -0.7025837742     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4202506     RMS=    0.7034691263E-02
guidesymcheck> mean and sd:         0.4267801908        0.3225009930 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4371465346        0.3273833791 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33599 E=    -121.411559782701     steps=   70 RMS= 0.65513E-02 Markov E=    -121.420250618884     t=     2042.5
guidesymopt> initial guidesym value for identity orientation=    -20.27321887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32829693    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71361198     iterations=     8 aa    -0.937818       -0.162638         1.73874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15416919     iterations=    10 aa      1.63952       -0.573082E-01   -0.236371    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71361198     iterations=    13 aa     0.423662        0.972102        -2.27325    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71361198     iterations=    17 aa      2.21219       -0.797611        0.412952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32829693     iterations=    14 aa    -0.102636       -0.809472E-01    -3.03937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17400504     iterations=     8 aa      1.54274        0.603652        -2.27034    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71361198     iterations=    27 aa     0.585192        0.963580        -2.51224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32829693     iterations=    13 aa     -3.09062       -0.913338E-01    0.110470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64363934     iterations=    15 aa     -1.06629        -1.79271        0.247132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52621736     iterations=    15 aa     -1.14419        -2.00628        0.558307    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01135335     iterations=     9 aa    -0.919258       -0.328062       -0.894561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10802795     iterations=     8 aa      1.55765       -0.360193         2.43122    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71361198     iterations=    33 aa      2.38799       -0.281123        0.630528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03278660     iterations=     5 aa      1.23550       -0.585686       -0.456655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34694991     iterations=    12 aa     -2.12542        0.418941       -0.368342    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01135335     iterations=    11 aa     0.376627        -1.07200         1.97262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32829693     iterations=     9 aa    -0.492945E-01   -0.938695E-01    -2.20160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64363934     iterations=    14 aa    -0.667896        -2.00864        0.506405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31068762     iterations=     9 aa     -1.42814         1.07699         1.21977    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01135335     iterations=    12 aa      2.37167       -0.882005E-01   -0.917918    
guidesymopt> BEST orientation guidesym value     -21.01135335     for aa    -0.9192576236       -0.3280616472       -0.8945609631     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4115598     RMS=    0.6551315341E-02
guidesymcheck> mean and sd:         0.4306010297        0.3282238645 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4338505932        0.3255942043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33600 E=    -119.127312596139     steps=   93 RMS= 0.79849E-02 Markov E=    -121.411559782701     t=     2042.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33601 E=    -121.408540174304     steps=   66 RMS= 0.75795E-02 Markov E=    -121.411559782701     t=     2042.6
guidesymopt> initial guidesym value for identity orientation=    -20.26958981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34579742    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02216691     iterations=    21 aa      1.10898       -0.943983         2.86322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95630396     iterations=    12 aa     -1.93278       -0.884225        0.748067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53740776     iterations=    19 aa     0.185586        -1.07633        -1.18258    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12230478     iterations=    18 aa      2.34531        0.488875        -1.49553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26184110     iterations=    10 aa    -0.826159        0.985172        -1.32455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86064823     iterations=    11 aa    -0.797438        -1.58113       -0.526605E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02216691     iterations=    11 aa      1.15145         1.88616        0.219591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20361975     iterations=     8 aa     0.125640E-01     1.25002       -0.312800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34579742     iterations=    21 aa     0.103104       -0.134406         1.54752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69976209     iterations=    10 aa    -0.124510        0.882206        -1.25348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26184110     iterations=    14 aa      1.95786        0.294945        0.344664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69976209     iterations=    11 aa     -1.81815        -2.16694        -1.24244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20361975     iterations=    18 aa     -1.37620        0.511953         1.77064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34579742     iterations=    26 aa     0.871046E-01   -0.140420         1.34972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26184110     iterations=    16 aa      1.36051        -1.59686       -0.956067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29859396     iterations=    18 aa     -1.13973        -1.22185        -1.34539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26184110     iterations=    15 aa    -0.754980E-01     1.60889        -2.38038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69976209     iterations=     9 aa      2.46157        0.204047        0.813543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69976209     iterations=    24 aa      1.65221        -1.61777       -0.122830E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02216691     iterations=    19 aa     0.286139        -1.06928         1.84008    
guidesymopt> BEST orientation guidesym value     -21.02216691     for aa      1.151445657         1.886157670        0.2195909137     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4085402     RMS=    0.7579542930E-02
guidesymcheck> mean and sd:         0.4370467755        0.3281337698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4312564960        0.3293348265 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33602 E=    -121.247460711873     steps=   90 RMS= 0.59625E-02 Markov E=    -121.408540174304     t=     2042.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33603 E=    -120.614830923705     steps=   89 RMS= 0.67147E-02 Markov E=    -121.408540174304     t=     2042.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33604 E=    -121.417466666493     steps=   75 RMS= 0.62627E-02 Markov E=    -121.408540174304     t=     2042.8
guidesymopt> initial guidesym value for identity orientation=    -20.23976877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33712088    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51712451     iterations=    10 aa      1.14656        0.694060         2.27655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33712088     iterations=    10 aa      2.09937        -2.47104       -0.194984    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51712451     iterations=    11 aa     0.532265E-01    -1.13098        -1.41810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96784638     iterations=    10 aa     -1.29838         1.52930        -2.14909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11270894     iterations=     7 aa      1.55246       -0.359023         2.42358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26396235     iterations=     7 aa      1.66028        0.995531        -1.64814    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51871405     iterations=    16 aa     -1.53466        -1.20011        0.275529    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66185163     iterations=    10 aa    -0.844359        0.201994         1.01582    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00613476     iterations=    22 aa     0.751695         2.11247        0.449035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23139539     iterations=    12 aa      1.53113        -1.31435        0.919180    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00613476     iterations=    17 aa      1.45906         1.65331        0.287920E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00613476     iterations=    11 aa    -0.958037       -0.238899        -1.06560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26396235     iterations=     8 aa     -1.95127       -0.498649        -2.11005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93176044     iterations=    11 aa    -0.656510       -0.153381        0.408338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51712451     iterations=     8 aa     0.205385         2.30552        -1.04043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66185163     iterations=     9 aa    -0.441661        0.709902       -0.450224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91869004     iterations=    10 aa     -1.44460        -1.78057       -0.476524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33712088     iterations=    12 aa     -2.40056         1.88714        0.212458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61375291     iterations=    12 aa      1.10932        0.142196        -1.28538    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33712088     iterations=    19 aa      1.96450         2.27239       -0.131160    
guidesymopt> BEST orientation guidesym value     -21.00613476     for aa      1.459063911         1.653307167        0.2879201947E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4174667     RMS=    0.6262710498E-02
guidesymcheck> mean and sd:         0.4419489916        0.3313332277 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4344077865        0.3307188447 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33605 E=    -120.367368529985     steps=  122 RMS= 0.69640E-02 Markov E=    -121.417466666493     t=     2042.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33606 E=    -121.158730322203     steps=   88 RMS= 0.77854E-02 Markov E=    -121.417466666493     t=     2043.0
guidesymopt> initial guidesym value for identity orientation=    -20.17964489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18034226    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45694774     iterations=    13 aa     -1.92116        0.950171        -1.11264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10095243     iterations=     6 aa    -0.738923        -1.61263        -1.50539    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90180516     iterations=    23 aa      1.97673         1.11256       -0.341427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67137763     iterations=     9 aa    -0.783972        0.344373        0.685314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58879221     iterations=    10 aa      1.20007        -2.49437         1.31054    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90180516     iterations=     8 aa     -2.81111         1.29592         1.41750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19508628     iterations=     9 aa    -0.876364         2.91001       -0.176270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26110534     iterations=     8 aa     0.569467         1.17363        -1.11038    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90180516     iterations=    13 aa    -0.645859       -0.621630       -0.121163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57485623     iterations=    14 aa     -1.23700         1.72504       -0.274035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58879221     iterations=    12 aa    -0.182373         1.10674         2.19325    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90180516     iterations=    15 aa     0.126599        -1.00244         1.60071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65117627     iterations=    11 aa     -1.77048        -2.06674        -1.19253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16396301     iterations=     9 aa    -0.308726         1.01017        -1.86114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34225284     iterations=     6 aa    -0.843757        -1.03593         1.71098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65117627     iterations=    18 aa     -1.03815       -0.499999         2.51866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40599857     iterations=    11 aa     0.332433         1.59849       -0.395970    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90180516     iterations=    17 aa    -0.875756       -0.313569       -0.906752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45694774     iterations=    11 aa      1.18051        0.196102       -0.451777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92315665     iterations=    21 aa     0.485366         2.19293       -0.234301    
guidesymopt> BEST orientation guidesym value     -20.90180516     for aa    -0.8757558092       -0.3135693192       -0.9067519349     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1587303     RMS=    0.7785441805E-02
guidesymcheck> mean and sd:         0.4469734755        0.3167298072 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4647673514        0.3358036447 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33607 E=    -121.159693359013     steps=   79 RMS= 0.58878E-02 Markov E=    -121.158730322203     t=     2043.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33608 E=    -120.843308977593     steps=   66 RMS= 0.74406E-02 Markov E=    -121.159693359013     t=     2043.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33609 E=    -119.834071419147     steps=   89 RMS= 0.54663E-02 Markov E=    -121.159693359013     t=     2043.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33610 E=    -119.550789473407     steps=  175 RMS= 0.73062E-02 Markov E=    -121.159693359013     t=     2043.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33611 E=    -119.963159226505     steps=  105 RMS= 0.60672E-02 Markov E=    -121.159693359013     t=     2043.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33612 E=    -120.679590960944     steps=   68 RMS= 0.70084E-02 Markov E=    -121.159693359013     t=     2043.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33613 E=    -120.611858489305     steps=   72 RMS= 0.59786E-02 Markov E=    -121.159693359013     t=     2043.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33614 E=    -120.746943314111     steps=   61 RMS= 0.67107E-02 Markov E=    -121.159693359013     t=     2043.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33615 E=    -121.159760449261     steps=   47 RMS= 0.57688E-02 Markov E=    -121.159693359013     t=     2043.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33616 E=    -119.904602918891     steps=   75 RMS= 0.60287E-02 Markov E=    -121.159760449261     t=     2043.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33617 E=    -120.088670464540     steps=   68 RMS= 0.69718E-02 Markov E=    -121.159760449261     t=     2043.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33618 E=    -119.789023780758     steps=  103 RMS= 0.39234E-02 Markov E=    -121.159760449261     t=     2043.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33619 E=    -121.159249816078     steps=   63 RMS= 0.59747E-02 Markov E=    -121.159760449261     t=     2043.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33620 E=    -120.532924986813     steps=   56 RMS= 0.54957E-02 Markov E=    -121.159249816078     t=     2043.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33621 E=    -121.158496029503     steps=   55 RMS= 0.77770E-02 Markov E=    -121.159249816078     t=     2043.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33622 E=    -118.887281928128     steps=   79 RMS= 0.61754E-02 Markov E=    -121.158496029503     t=     2043.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33623 E=    -120.813115992559     steps=   70 RMS= 0.64191E-02 Markov E=    -121.158496029503     t=     2043.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33624 E=    -121.159342181950     steps=   59 RMS= 0.78956E-02 Markov E=    -121.158496029503     t=     2043.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33625 E=    -117.720781539384     steps=  180 RMS= 0.74864E-02 Markov E=    -121.159342181950     t=     2043.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33626 E=    -118.843288867418     steps=   87 RMS= 0.75985E-02 Markov E=    -121.159342181950     t=     2044.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33627 E=    -118.549637327193     steps=   75 RMS= 0.78093E-02 Markov E=    -121.159342181950     t=     2044.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33628 E=    -120.713042899670     steps=   66 RMS= 0.70700E-02 Markov E=    -121.159342181950     t=     2044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33629 E=    -120.203503444028     steps=   69 RMS= 0.70815E-02 Markov E=    -121.159342181950     t=     2044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33630 E=    -121.158638037011     steps=   66 RMS= 0.73044E-02 Markov E=    -121.159342181950     t=     2044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33631 E=    -119.569522718016     steps=  120 RMS= 0.78463E-02 Markov E=    -121.158638037011     t=     2044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33632 E=    -120.634802424547     steps=   72 RMS= 0.66530E-02 Markov E=    -121.158638037011     t=     2044.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33633 E=    -120.412767746268     steps=  125 RMS= 0.58365E-02 Markov E=    -121.158638037011     t=     2044.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33634 E=    -119.932079639652     steps=  103 RMS= 0.74518E-02 Markov E=    -121.158638037011     t=     2044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33635 E=    -120.032419782634     steps=   81 RMS= 0.66737E-02 Markov E=    -121.158638037011     t=     2044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33636 E=    -121.159424887223     steps=   80 RMS= 0.74896E-02 Markov E=    -121.158638037011     t=     2044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33637 E=    -121.159528062353     steps=   57 RMS= 0.72573E-02 Markov E=    -121.159424887223     t=     2044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33638 E=    -121.158949277399     steps=   79 RMS= 0.78222E-02 Markov E=    -121.159528062353     t=     2044.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33639 E=    -121.197063988333     steps=   56 RMS= 0.66297E-02 Markov E=    -121.158949277399     t=     2044.6
guidesymopt> initial guidesym value for identity orientation=    -20.12830945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61459059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46219016     iterations=    13 aa     0.967930        0.445758E-01    -1.13135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27572800     iterations=     7 aa      1.18100       -0.696262        -1.65567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37011781     iterations=    11 aa      2.17870        0.968841         1.54000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18537459     iterations=    10 aa     0.958455         2.73049       -0.281706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27572800     iterations=    12 aa      1.15953       -0.776564        -1.75053    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66175052     iterations=    14 aa     -1.30238        0.755520        -2.50538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61459059     iterations=    12 aa      1.14704        0.678541         2.44405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95836786     iterations=    10 aa      2.83981       -0.367503        0.457336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18190253     iterations=    10 aa    -0.146919        -2.47141        -1.38752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61459059     iterations=    16 aa     0.917000       -0.415858        0.747545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27572800     iterations=    11 aa     -1.71023         1.50259        -1.40571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18190253     iterations=     8 aa      1.53513        -1.45612       -0.479766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34529716     iterations=    19 aa     0.589806E-01    0.817314        -1.00477    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68988313     iterations=    17 aa      2.22104        -1.21651        -1.25179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03977072     iterations=     8 aa    -0.299811        -2.03208        0.239893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37011781     iterations=    10 aa      1.78342       -0.902124        0.534114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66175052     iterations=    18 aa     -2.00238         1.73132         1.57510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44996704     iterations=    13 aa     0.228207        -2.37816       -0.730624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19143269     iterations=     8 aa     0.964009        0.153769       -0.354134E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61459059     iterations=    11 aa     0.592304       -0.783652       -0.165499    
guidesymopt> BEST orientation guidesym value     -20.68988313     for aa      2.221040078        -1.216508943        -1.251792000     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1970640     RMS=    0.6629665851E-02
guidesymcheck> mean and sd:         0.4780811274        0.3717492051 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6908312555        1.6908312555       -3.0788159475
guidesymcheck> mean and sd:         0.5074468244        0.4479424454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.2221374754        3.2326527996       -3.4501962619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33640 E=    -120.593359074098     steps=   91 RMS= 0.68680E-02 Markov E=    -121.197063988333     t=     2044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33641 E=    -119.259320608782     steps=   73 RMS= 0.54466E-02 Markov E=    -121.197063988333     t=     2044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33642 E=    -120.931534174746     steps=   69 RMS= 0.67386E-02 Markov E=    -121.197063988333     t=     2044.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33643 E=    -119.947231043897     steps=  124 RMS= 0.61777E-02 Markov E=    -121.197063988333     t=     2044.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33644 E=    -120.520512983067     steps=   70 RMS= 0.61198E-02 Markov E=    -121.197063988333     t=     2044.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33645 E=    -120.830834046991     steps=   80 RMS= 0.70926E-02 Markov E=    -121.197063988333     t=     2044.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33646 E=    -120.225049607548     steps=   94 RMS= 0.61529E-02 Markov E=    -121.197063988333     t=     2045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33647 E=    -120.832158824578     steps=   56 RMS= 0.49312E-02 Markov E=    -121.197063988333     t=     2045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33648 E=    -119.821206723857     steps=  123 RMS= 0.64380E-02 Markov E=    -121.197063988333     t=     2045.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33649 E=    -119.756784531818     steps=  111 RMS= 0.58296E-02 Markov E=    -121.197063988333     t=     2045.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33650 E=    -121.197248076527     steps=   60 RMS= 0.62093E-02 Markov E=    -121.197063988333     t=     2045.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33651 E=    -120.318075043637     steps=   92 RMS= 0.73535E-02 Markov E=    -121.197248076527     t=     2045.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33652 E=    -119.957491978278     steps=  108 RMS= 0.50818E-02 Markov E=    -121.197248076527     t=     2045.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33653 E=    -119.932159287496     steps=  111 RMS= 0.77175E-02 Markov E=    -121.197248076527     t=     2045.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33654 E=    -119.922181978276     steps=   88 RMS= 0.65010E-02 Markov E=    -121.197248076527     t=     2045.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33655 E=    -121.239144744214     steps=   68 RMS= 0.68347E-02 Markov E=    -121.197248076527     t=     2045.5
guidesymopt> initial guidesym value for identity orientation=    -20.07002049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59424395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11753039     iterations=    17 aa     -1.04390        0.189508        0.213851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11316298     iterations=     9 aa    -0.737778         1.95942        -1.01659    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70750689     iterations=    13 aa      1.30218         1.74292        0.233621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05257029     iterations=     7 aa    -0.264033         2.83348       -0.117612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06776599     iterations=    12 aa     -1.88108        0.983742E-01    -1.92392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05257029     iterations=    12 aa     0.123930       -0.278551        0.105566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40741010     iterations=    11 aa     0.968950        -2.06908       -0.320391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18089661     iterations=    15 aa      1.09034       -0.965834        -1.72046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10704398     iterations=    10 aa      1.31720       -0.318276       -0.136897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88808896     iterations=    10 aa     0.109907        -2.25694        0.415307E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70750689     iterations=    17 aa      2.31841       -0.511693        -1.01880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11316298     iterations=    11 aa     0.165244        -1.40162        -1.77838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11753039     iterations=    16 aa      1.33631        -1.70890       -0.726395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21507204     iterations=    11 aa     -1.05461       -0.540343E-01   -0.620967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10704398     iterations=    11 aa     0.855265         1.43535         1.92978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46212400     iterations=    17 aa     -1.39755        0.191519        -1.71272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03652495     iterations=    18 aa     -2.29115        0.605735         1.37778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12940763     iterations=    19 aa     -1.97967        0.515049         1.96662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12940763     iterations=    15 aa     -2.51072       -0.706522         2.44463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59424395     iterations=    16 aa     -2.16129        -1.62349         1.43504    
guidesymopt> BEST orientation guidesym value     -20.70750689     for aa      2.318405381       -0.5116929833        -1.018801898     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2391447     RMS=    0.6834710960E-02
guidesymcheck> mean and sd:         0.4693688342        0.3959296190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7920650180        1.7920650180       -3.2155134310
guidesymcheck> mean and sd:         0.4966161797        0.4510274628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.1278909932        3.2540349499       -3.4597151548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33656 E=    -120.033949717491     steps=  126 RMS= 0.73610E-02 Markov E=    -121.239144744214     t=     2045.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33657 E=    -121.239122701777     steps=   71 RMS= 0.65808E-02 Markov E=    -121.239144744214     t=     2045.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33658 E=    -120.433711599028     steps=   78 RMS= 0.76463E-02 Markov E=    -121.239122701777     t=     2045.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33659 E=    -120.935001760819     steps=   60 RMS= 0.78224E-02 Markov E=    -121.239122701777     t=     2045.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33660 E=    -121.197580997013     steps=   70 RMS= 0.68283E-02 Markov E=    -121.239122701777     t=     2045.7
guidesymopt> initial guidesym value for identity orientation=    -20.12371288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60567702    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34279074     iterations=    11 aa    -0.550075        0.575592        0.567082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14433330     iterations=     7 aa    -0.526650         2.04750        -1.55831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05705344     iterations=    14 aa     0.466959        -1.02659        0.517557    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67249929     iterations=    20 aa      1.93487        0.870951       -0.603642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43555831     iterations=    10 aa     -2.24541       -0.358784       -0.550334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43555831     iterations=    20 aa     0.564757        0.745418        0.477329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13896126     iterations=    13 aa    -0.109168       -0.385950E-01     1.53066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82730043     iterations=    10 aa    -0.818404       -0.250573        -1.98587    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67249929     iterations=    20 aa     -1.06300       -0.389132        -1.02024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38423626     iterations=    13 aa     -2.34791       -0.406298       -0.745393    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69994116     iterations=    22 aa      1.58759         1.48239        0.324119E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35180474     iterations=    10 aa      1.09844         1.21575        -2.40547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35180474     iterations=    12 aa     -1.36519        -1.03809         2.53985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60567702     iterations=    12 aa    -0.944619        -1.04183        -2.61747    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69994116     iterations=    13 aa    -0.931997       -0.337683       -0.689589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19499325     iterations=     9 aa    -0.788172        -2.55210        -1.54998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13896126     iterations=    17 aa    -0.109672       -0.294623E-01     1.37608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60567702     iterations=    14 aa    -0.651248        -1.09951        -2.28406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30956550     iterations=    12 aa    -0.278143        0.791951         2.06455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60567702     iterations=    26 aa     0.535280       -0.828392       -0.301208    
guidesymopt> BEST orientation guidesym value     -20.69994116     for aa    -0.9319966194       -0.3376833031       -0.6895886723     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1975810     RMS=    0.6828302053E-02
guidesymcheck> mean and sd:         0.5077068577        0.4379426261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.1008562485        2.1008562485       -3.4479534747
guidesymcheck> mean and sd:         0.4838736364        0.3807653243 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7392893286        1.8230730151       -3.0907420313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33661 E=    -119.422820157638     steps=  112 RMS= 0.59257E-02 Markov E=    -121.197580997013     t=     2045.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33662 E=    -119.692657233333     steps=   75 RMS= 0.50959E-02 Markov E=    -121.197580997013     t=     2045.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33663 E=    -120.797728682409     steps=   89 RMS= 0.74180E-02 Markov E=    -121.197580997013     t=     2045.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33664 E=    -119.872455440424     steps=   76 RMS= 0.65741E-02 Markov E=    -121.197580997013     t=     2046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33665 E=    -119.588933523668     steps=  122 RMS= 0.70889E-02 Markov E=    -121.197580997013     t=     2046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33666 E=    -120.327810274403     steps=   93 RMS= 0.55905E-02 Markov E=    -121.197580997013     t=     2046.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33667 E=    -121.159547596105     steps=   65 RMS= 0.64311E-02 Markov E=    -121.197580997013     t=     2046.1
guidesymopt> initial guidesym value for identity orientation=    -20.23948813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66797769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33565428     iterations=     8 aa      1.02425         1.35194       -0.964460    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81419954     iterations=     8 aa      2.09025        0.743766       -0.426141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07108118     iterations=    12 aa    -0.204087        0.857400        0.521928    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79981288     iterations=    19 aa      1.87853        0.965088       -0.553494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14692481     iterations=     9 aa     -1.03769         1.19893       -0.850154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79981288     iterations=     8 aa      2.29185       -0.118016        -1.13902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35786097     iterations=     9 aa     -1.05690        0.172012        0.323776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21097763     iterations=    10 aa     -1.10320         2.78440       -0.457441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21097763     iterations=     8 aa     0.119150       -0.421889        -2.60539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26637323     iterations=    13 aa      2.49684        -1.75796       -0.243735E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66797769     iterations=     7 aa     -1.74652         1.28810        0.219521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22485346     iterations=    11 aa    -0.450935         2.81370        0.509090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49883096     iterations=    17 aa     0.984755        0.936470        -2.97337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35786097     iterations=    14 aa    -0.808964        -1.13239         2.26846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06574478     iterations=     8 aa    -0.108643        0.465596        0.941318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35786097     iterations=    16 aa      1.74277        -1.15310       -0.297601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34539803     iterations=     9 aa     0.756436         2.78917       -0.249282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26637323     iterations=     7 aa     0.502356E-01    0.125942        -3.03003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32273439     iterations=    15 aa    -0.678518       -0.810606        -2.33886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23080979     iterations=     6 aa      2.32158         1.20255       -0.180030    
guidesymopt> BEST orientation guidesym value     -20.81419954     for aa      2.090253862        0.7437657841       -0.4261414738     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1595476     RMS=    0.6431132059E-02
guidesymcheck> mean and sd:         0.4799860150        0.3609780600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6752228232        1.6752228232       -3.0438706645
guidesymcheck> mean and sd:         0.5120082696        0.4400769624 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.1570286868        3.0955081572       -3.4308364992
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33668 E=    -120.922637483709     steps=   62 RMS= 0.35347E-02 Markov E=    -121.159547596105     t=     2046.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33669 E=    -120.172141757837     steps=  133 RMS= 0.59860E-02 Markov E=    -121.159547596105     t=     2046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33670 E=    -120.889583369057     steps=   69 RMS= 0.75746E-02 Markov E=    -121.159547596105     t=     2046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33671 E=    -120.826848116468     steps=   95 RMS= 0.64335E-02 Markov E=    -121.159547596105     t=     2046.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33672 E=    -120.750819735744     steps=   77 RMS= 0.70951E-02 Markov E=    -121.159547596105     t=     2046.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33673 E=    -120.280697346043     steps=  105 RMS= 0.65561E-02 Markov E=    -121.159547596105     t=     2046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33674 E=    -120.447067089350     steps=   75 RMS= 0.76704E-02 Markov E=    -121.159547596105     t=     2046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33675 E=    -118.132290360328     steps=  125 RMS= 0.69965E-02 Markov E=    -121.159547596105     t=     2046.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33676 E=    -120.640097206805     steps=   69 RMS= 0.77553E-02 Markov E=    -121.159547596105     t=     2046.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33677 E=    -119.904634217312     steps=   80 RMS= 0.75733E-02 Markov E=    -121.159547596105     t=     2046.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33678 E=    -119.342891320010     steps=  111 RMS= 0.40656E-02 Markov E=    -121.159547596105     t=     2046.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33679 E=    -119.972518032663     steps=   82 RMS= 0.77732E-02 Markov E=    -121.159547596105     t=     2046.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33680 E=    -119.493437702728     steps=  173 RMS= 0.77542E-02 Markov E=    -121.159547596105     t=     2046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33681 E=    -119.952876877655     steps=   74 RMS= 0.54960E-02 Markov E=    -121.159547596105     t=     2046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33682 E=    -120.613288672432     steps=   52 RMS= 0.61782E-02 Markov E=    -121.159547596105     t=     2047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33683 E=    -120.562284068666     steps=  148 RMS= 0.52202E-02 Markov E=    -121.159547596105     t=     2047.1
guidesymopt> initial guidesym value for identity orientation=    -20.13947954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87977149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38665782     iterations=    14 aa      1.28335        0.252266        0.129731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66844852     iterations=    13 aa     0.969772       -0.612102E-01    -1.21151    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87977149     iterations=     8 aa    -0.290601         2.25670       -0.619145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25826618     iterations=    16 aa      1.35135         1.74222       -0.995322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66844852     iterations=    11 aa     0.723541E-01     1.03470         1.67864    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87977149     iterations=    14 aa     0.546647       -0.764368       -0.135849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26377887     iterations=    11 aa     0.239754       -0.230033        0.678152    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87977149     iterations=    16 aa    -0.238573        -1.04786        -1.68299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26377887     iterations=     8 aa    -0.307594         2.81485       -0.161835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35266538     iterations=    11 aa     0.126861E-01     1.22824       -0.228514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19720468     iterations=     8 aa    -0.868350        -1.70410         1.65673    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23322469     iterations=    14 aa     -1.01753        0.867623        -2.59315    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23322469     iterations=    11 aa    -0.720220       -0.613234       -0.620450E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27524393     iterations=     8 aa     -1.06488       -0.277030        0.473762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19456014     iterations=    21 aa     0.966508E-01   -0.490281E-01     1.65339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87977149     iterations=    12 aa      1.69961         2.04986        -1.32795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27028737     iterations=    12 aa    -0.648228         1.52690        0.786999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38142314     iterations=     7 aa     -1.42523        0.525203       -0.136279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18979558     iterations=     9 aa     -2.28952       -0.799113        0.578747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66844852     iterations=     7 aa     0.338737        0.903854         1.15176    
guidesymopt> BEST orientation guidesym value     -21.23322469     for aa    -0.7202203003       -0.6132344287       -0.6204504861E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5622841     RMS=    0.5220163319E-02
guidesymcheck> mean and sd:         0.4277784744        0.4095238397 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.8278916072        1.8278916072       -3.6916820962
       6        2.1424768720        2.1424768720       -3.4242951483
guidesymcheck> suggest replacing atom        6 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33684 E=     -119.0905974442 steps=   59 RMS= 0.74912E-02                               t=     2047.1
guidesymcheck> suggest replacing atom       49 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33685 E=     -120.6541197239 steps=   89 RMS= 0.70980E-02                               t=     2047.2
guidesymcheck> mean and sd:         0.4184407600        0.4015913997 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.6376305481        3.0207939359       -3.0399046415
      29        2.2563117782        3.5654761827       -2.7021636185
guidesymcheck> suggest replacing atom       29 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33686 E=     -119.2803228354 steps=   60 RMS= 0.55522E-02                               t=     2047.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33687 E=     -120.5552461048 steps=   63 RMS= 0.60754E-02                               t=     2047.2
guidesymcheck> new minimum improves the energy from     -120.5622841     to     -120.6541197    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33688 E=    -120.303675310774     steps=   89 RMS= 0.72683E-02 Markov E=    -120.654119723899     t=     2047.3
guidesymopt> initial guidesym value for identity orientation=    -20.03940575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85454473    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85454473     iterations=    14 aa    -0.658220       -0.708790        0.167603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85323430     iterations=    11 aa     0.338688         1.54470       -0.567157E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50882375     iterations=    13 aa     -1.55324         1.51473        0.134402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05559393     iterations=     8 aa     0.292785E-01   -0.155346E-01     2.90929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21282838     iterations=     9 aa     0.744628        -1.14323        -2.84560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39324750     iterations=     7 aa      2.40908        -1.35209       -0.930341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50882375     iterations=    13 aa      1.32567         2.15525        -1.26561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15074346     iterations=    16 aa      2.28054        0.998501         1.24196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50882375     iterations=    17 aa     0.596279       -0.771687       -0.422709E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87481543     iterations=    18 aa     -2.20113        0.413927         2.44296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15074346     iterations=    10 aa      2.06447       -0.744876        0.487740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21917153     iterations=    10 aa     0.881537        0.251513        -1.16197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21282838     iterations=    10 aa     0.857314        0.286513       -0.489513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15074346     iterations=    15 aa     -1.05106        0.119357         1.20183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90203740     iterations=     7 aa     0.228516         1.14988        0.883562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85028178     iterations=    15 aa    -0.464793        -1.53914       -0.919368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71836774     iterations=    26 aa     -1.67326       -0.719193        0.728796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77003495     iterations=    16 aa     0.413718        0.102815         2.53417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90052039     iterations=     7 aa    -0.181940         1.19871        0.940426E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85454473     iterations=    20 aa      2.06562        0.776807       -0.420334    
guidesymopt> BEST orientation guidesym value     -20.85454473     for aa    -0.6582199833       -0.7087899659        0.1676034960     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6541197     RMS=    0.7268295550E-02
guidesymcheck> mean and sd:         0.3913109695        0.3050635389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3158654730        1.3158654730       -3.0399046415
guidesymcheck> mean and sd:         0.3986437845        0.3601274581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.1289651064        3.4448305794       -3.0399046415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33689 E=    -120.286074014346     steps=  111 RMS= 0.71499E-02 Markov E=    -120.654119723899     t=     2047.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33690 E=    -120.285826330627     steps=  128 RMS= 0.76250E-02 Markov E=    -120.654119723899     t=     2047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33691 E=    -119.998418055386     steps=  112 RMS= 0.54560E-02 Markov E=    -120.654119723899     t=     2047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33692 E=    -120.987406210774     steps=  117 RMS= 0.69220E-02 Markov E=    -120.654119723899     t=     2047.6
guidesymopt> initial guidesym value for identity orientation=    -19.77235985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93599479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08175248     iterations=    32 aa     0.774487       -0.124435E-02    -1.24525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05435213     iterations=    13 aa     -1.50871        -2.28574        -1.41614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76808548     iterations=    10 aa     0.461793       -0.684910        -2.01835    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93599479     iterations=     9 aa     -1.06921        0.118188        -1.53576    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93599479     iterations=    13 aa    -0.528155       -0.816330        0.491140    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93599479     iterations=    13 aa     0.378680         2.25271        0.743931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58692870     iterations=    17 aa     -1.66654        0.612071        -1.65482    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93599479     iterations=    11 aa     0.978359         1.98529        0.431415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59919353     iterations=     6 aa     0.564831         1.55742        -1.97694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62249734     iterations=    10 aa     -1.00975       -0.733312         1.45010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72161512     iterations=    15 aa      2.15468       -0.796400         2.03214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05435213     iterations=     9 aa     0.154574        -2.35095       -0.923702    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93599479     iterations=    13 aa      2.24123        -1.17385        -1.23578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05435213     iterations=    12 aa      2.08207       -0.732106        0.347490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78705734     iterations=    20 aa     0.250968        -1.52511       -0.229245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68638078     iterations=    14 aa     0.232263         1.51785         1.85845    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93599479     iterations=    15 aa     0.422589        -3.34912        -1.44880    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93599479     iterations=    25 aa     0.721228         2.12065        0.573461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23934252     iterations=    16 aa     0.976402       -0.328870         1.03561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03189942     iterations=     9 aa      1.72556        -1.33213        0.286951    
guidesymopt> BEST orientation guidesym value     -20.93599479     for aa     0.4225886529        -3.349123099        -1.448795916     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9874062     RMS=    0.6922035390E-02
guidesymcheck> mean and sd:         0.3815904140        0.3233609044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4022945897        1.4022945897       -3.2453619389
guidesymcheck> mean and sd:         0.3757754473        0.3132097342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6285283438        3.0308229335       -3.2453619389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33693 E=    -120.334695542304     steps=   60 RMS= 0.70436E-02 Markov E=    -120.987406210774     t=     2047.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33694 E=    -119.905538974697     steps=  108 RMS= 0.77509E-02 Markov E=    -120.987406210774     t=     2047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33695 E=    -118.355107860924     steps=  100 RMS= 0.59859E-02 Markov E=    -120.987406210774     t=     2047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33696 E=    -120.904694088216     steps=   81 RMS= 0.60940E-02 Markov E=    -120.987406210774     t=     2047.9
guidesymopt> initial guidesym value for identity orientation=    -19.83357987    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01199216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01199216     iterations=    13 aa     0.465238        -1.11452         2.20541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01199216     iterations=    13 aa    -0.507801       -0.813960        0.486381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36452717     iterations=    12 aa     0.655316       -0.875240       -0.108096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96086480     iterations=    31 aa     -1.28070         2.68363       -0.920305E-03
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07771544     iterations=     7 aa     0.554165        0.502970        0.151259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96438549     iterations=     9 aa     -1.39943        0.396837       -0.855617E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16563934     iterations=    14 aa     -2.04153       -0.862853       -0.212049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92971710     iterations=    10 aa     -1.76573        -1.01788       -0.417688    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16563934     iterations=    17 aa     0.916107        0.248200       -0.603980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10689543     iterations=    19 aa     0.672425        0.853220        -2.50999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71810049     iterations=    15 aa     -1.13056         1.31278        -1.29714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78309786     iterations=     7 aa      2.05490       -0.666448         1.38755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96086480     iterations=     9 aa     0.136937       -0.107375        0.911544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96438549     iterations=     9 aa     -1.30754       -0.994083         1.46944    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01199216     iterations=     9 aa      2.09986        0.750377       -0.452735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96086480     iterations=     9 aa    -0.299557E-01   -0.176642        -1.23079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11018651     iterations=    16 aa      1.92799        -1.02960        0.445956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36452717     iterations=    11 aa     -1.37650         1.51788        0.420413E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01199216     iterations=    11 aa    -0.619604       -0.721248        0.205957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60482069     iterations=     9 aa    -0.520891E-01    0.439770        0.352362    
guidesymopt> BEST orientation guidesym value     -21.01199216     for aa    -0.5078010384       -0.8139595883        0.4863806605     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9046941     RMS=    0.6094043785E-02
guidesymcheck> mean and sd:         0.3855202223        0.3186319960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3754428835        0.3072580012 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33697 E=    -120.029433482745     steps=  112 RMS= 0.65022E-02 Markov E=    -120.904694088216     t=     2048.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33698 E=    -119.886289206557     steps=  154 RMS= 0.77558E-02 Markov E=    -120.904694088216     t=     2048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33699 E=    -119.110604443990     steps=  136 RMS= 0.70678E-02 Markov E=    -120.904694088216     t=     2048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33700 E=    -119.951472571129     steps=   66 RMS= 0.77746E-02 Markov E=    -120.904694088216     t=     2048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33701 E=    -120.904975823259     steps=   59 RMS= 0.56108E-02 Markov E=    -120.904694088216     t=     2048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33702 E=    -120.633558378021     steps=   58 RMS= 0.50251E-02 Markov E=    -120.904975823259     t=     2048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33703 E=    -120.768336360189     steps=   64 RMS= 0.72017E-02 Markov E=    -120.904975823259     t=     2048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33704 E=    -120.423951367370     steps=  132 RMS= 0.59724E-02 Markov E=    -120.904975823259     t=     2048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33705 E=    -119.957595565969     steps=   89 RMS= 0.70914E-02 Markov E=    -120.904975823259     t=     2048.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33706 E=    -119.843948743071     steps=   81 RMS= 0.73381E-02 Markov E=    -120.904975823259     t=     2048.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33707 E=    -120.597156466955     steps=  112 RMS= 0.61224E-02 Markov E=    -120.904975823259     t=     2048.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33708 E=    -120.314227228164     steps=  132 RMS= 0.71818E-02 Markov E=    -120.904975823259     t=     2048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33709 E=    -120.903808840951     steps=   61 RMS= 0.75455E-02 Markov E=    -120.904975823259     t=     2048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33710 E=    -120.042056361180     steps=   71 RMS= 0.41695E-02 Markov E=    -120.903808840951     t=     2048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33711 E=    -120.651031783312     steps=   71 RMS= 0.71187E-02 Markov E=    -120.903808840951     t=     2048.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33712 E=    -119.490183211592     steps=   85 RMS= 0.72709E-02 Markov E=    -120.903808840951     t=     2048.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33713 E=    -120.123739928290     steps=   94 RMS= 0.50364E-02 Markov E=    -120.903808840951     t=     2048.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33714 E=    -119.706782757565     steps=  205 RMS= 0.76348E-02 Markov E=    -120.903808840951     t=     2048.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33715 E=    -119.569814573968     steps=   85 RMS= 0.72830E-02 Markov E=    -120.903808840951     t=     2049.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33716 E=    -118.566296525993     steps=  107 RMS= 0.53871E-02 Markov E=    -120.903808840951     t=     2049.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33717 E=    -120.847440150040     steps=  104 RMS= 0.60438E-02 Markov E=    -120.903808840951     t=     2049.1
guidesymopt> initial guidesym value for identity orientation=    -19.85214097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99127786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37192922     iterations=     7 aa      2.05630         1.84805        -1.45639    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99127786     iterations=     9 aa      2.30480        0.225493       -0.713237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70070684     iterations=    12 aa     -2.37638        0.136514        0.315867    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99127786     iterations=    11 aa     0.549848         2.22076        0.612255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89353164     iterations=     8 aa     -1.07430        0.772260        0.160015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82782235     iterations=    13 aa     -1.32333         1.06945        0.148330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97482651     iterations=    14 aa    -0.496001        -1.57010       -0.569076    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72103125     iterations=    10 aa    -0.616340         2.72633        -1.03153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91452147     iterations=    12 aa     0.119704        -1.45798        -1.97845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28824476     iterations=    21 aa    -0.335438        -2.39072       -0.909082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28824476     iterations=    11 aa     0.114429         1.01306        -1.58415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28824476     iterations=    11 aa     0.500718         1.03062        -2.19189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91452147     iterations=    10 aa     0.640212        -1.11559        -1.24868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93030465     iterations=     5 aa     0.778040         2.11079         1.99895    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99127786     iterations=    12 aa    -0.922394         2.36852         1.17321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88356928     iterations=     9 aa     0.235168         1.46026        0.697318E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98572312     iterations=    10 aa     0.831349        -2.04888       -0.766415    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99127786     iterations=    21 aa     0.685864        -1.06770         2.49550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75818020     iterations=    14 aa     0.824320        0.406080        -1.31059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37192922     iterations=    15 aa     -2.35081       -0.981121         1.27448    
guidesymopt> BEST orientation guidesym value     -20.99127786     for aa    -0.9223936444         2.368524789         1.173210048     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8474402     RMS=    0.6043782053E-02
guidesymcheck> mean and sd:         0.3920815652        0.3107574125 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3874736595        0.3025381429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5173311974        2.4466450502       -2.8745923664
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33718 E=    -120.828469547762     steps=   78 RMS= 0.75487E-02 Markov E=    -120.847440150040     t=     2049.2
guidesymopt> initial guidesym value for identity orientation=    -19.87305423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04073650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89673367     iterations=    18 aa      2.22633       -0.712912         1.53613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88220493     iterations=    14 aa      1.58310        0.688832        -2.33625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40128256     iterations=    15 aa      1.14016        0.145967         1.46745    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04073650     iterations=    14 aa     -3.07732         1.07600         1.45683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37866310     iterations=    17 aa      2.43225        0.182508        0.869324    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04073650     iterations=    13 aa     0.528212         2.22173        0.647075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40128256     iterations=    12 aa     -2.20579        0.632003E-01    0.769477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37866310     iterations=    19 aa    -0.267414        0.864351       -0.888672    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04073650     iterations=    12 aa      1.16623         1.88967        0.304404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94171003     iterations=    13 aa     0.520579         1.87584         1.44828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18035385     iterations=     8 aa    -0.229182        0.865583         2.20240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01015727     iterations=     9 aa     -2.76109         1.26037        0.106745    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04073650     iterations=    16 aa     0.206929        -1.08764         1.85632    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04073650     iterations=     9 aa    -0.455054       -0.838501        0.609693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94171003     iterations=     9 aa      1.26264         1.21534        0.707136    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04073650     iterations=    16 aa      2.01561        0.941957       -0.340295    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74349795     iterations=     7 aa     -2.46146       -0.656568        -1.16824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76217102     iterations=    10 aa    -0.777632        -1.39866        0.527633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01015727     iterations=     8 aa     -1.94807        -2.51404        0.187721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40128256     iterations=    19 aa     0.970761       -0.400071        0.538055    
guidesymopt> BEST orientation guidesym value     -21.04073650     for aa     -1.068496519        0.3396217349        -1.921382404     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8284695     RMS=    0.7548693029E-02
guidesymcheck> mean and sd:         0.3910622595        0.3202454037 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3923220829        0.3337809792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33719 E=    -119.011764474175     steps=  118 RMS= 0.74726E-02 Markov E=    -120.828469547762     t=     2049.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33720 E=    -118.824274072638     steps=   94 RMS= 0.42868E-02 Markov E=    -120.828469547762     t=     2049.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33721 E=    -120.828188367145     steps=   65 RMS= 0.57258E-02 Markov E=    -120.828469547762     t=     2049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33722 E=    -120.828102593463     steps=   53 RMS= 0.76706E-02 Markov E=    -120.828188367145     t=     2049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33723 E=    -119.700182258834     steps=   96 RMS= 0.77889E-02 Markov E=    -120.828102593463     t=     2049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33724 E=    -119.568140649569     steps=  119 RMS= 0.59819E-02 Markov E=    -120.828102593463     t=     2049.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33725 E=    -119.786518453543     steps=   73 RMS= 0.66310E-02 Markov E=    -120.828102593463     t=     2049.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33726 E=    -120.861646606640     steps=   63 RMS= 0.40452E-02 Markov E=    -120.828102593463     t=     2049.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.66769798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00820215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71638002     iterations=    10 aa     -1.71869       -0.739947        -1.17638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63848783     iterations=    11 aa    -0.564863         1.83996         1.69048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33297900     iterations=    16 aa    -0.715644        0.933105        0.495693E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00820215     iterations=    20 aa    -0.244755E-01     2.37497        0.954146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87338518     iterations=     6 aa      1.55422        -1.04081         1.93845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33297900     iterations=    22 aa      1.84196       -0.847015        0.663933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86850652     iterations=    10 aa     -2.28728        -1.64850       -0.475112E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99491857     iterations=     9 aa     -1.72687        -1.94410       -0.993593    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00820215     iterations=    19 aa    -0.656357         2.41402         1.17625    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00820215     iterations=     7 aa    -0.521877         2.41680         1.13341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87338518     iterations=     8 aa    -0.897382        -1.21870       -0.565811    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00820215     iterations=    22 aa      1.69293         1.38915        0.449234E-05
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33297900     iterations=    12 aa    -0.989504        0.674117        0.610215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99491857     iterations=    13 aa     0.151976        -2.34799       -0.308240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14216708     iterations=     7 aa    -0.622056        0.866894         2.81437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75913147     iterations=     9 aa     0.609202        -2.38667        -1.98162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86850652     iterations=    14 aa      1.58001        -2.60212        0.488528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97974909     iterations=    11 aa     -1.98608       -0.595618        -2.01582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33297900     iterations=    21 aa     -1.14474        0.459766        0.987406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25317982     iterations=     9 aa     -2.36601       -0.289257E-01    0.885824    
guidesymopt> BEST orientation guidesym value     -21.00820215     for aa    -0.5218774612         2.416801913         1.133405014     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8616466     RMS=    0.4045224645E-02
guidesymcheck> mean and sd:         0.4267938692        0.3645172478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6634318270        1.6634318270       -3.6363949136
guidesymcheck> mean and sd:         0.4000296728        0.3153816733 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4060007193        2.2333386278       -3.5716888603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33727 E=    -120.206677030524     steps=   98 RMS= 0.72385E-02 Markov E=    -120.861646606640     t=     2049.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33728 E=    -119.705733727229     steps=  105 RMS= 0.62605E-02 Markov E=    -120.861646606640     t=     2049.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33729 E=    -121.136251580918     steps=   78 RMS= 0.70987E-02 Markov E=    -120.861646606640     t=     2049.8
guidesymopt> initial guidesym value for identity orientation=    -19.87389497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89378327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45266786     iterations=    10 aa    -0.866330         1.99452       -0.399194    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49713189     iterations=    12 aa      2.21731       -0.399927        0.960517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97232823     iterations=    15 aa     0.450980         1.39544        0.757714E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07871154     iterations=     7 aa     0.617824        0.154912        -1.02382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14752281     iterations=     9 aa      1.05107        -1.74701        -1.49143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40674704     iterations=    12 aa      2.07538        -1.31454        -1.06363    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75152785     iterations=    10 aa      1.63328         1.48233       -0.382985E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99792482     iterations=     7 aa    -0.378989E-02    -1.62960         2.65490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07871154     iterations=     7 aa     -2.44869         1.48335       -0.870520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36080710     iterations=    18 aa     0.152556E-01     1.13516         1.63916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18723948     iterations=     7 aa     -1.14060       -0.767491         1.32889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98132456     iterations=    12 aa     0.732573E-01    0.138400         1.48678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07871154     iterations=    12 aa      2.46629        -1.85585        0.957960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98132456     iterations=    15 aa     0.121177        0.773981E-01    0.457589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97232823     iterations=     7 aa    -0.905915        -1.42096       -0.313985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97977898     iterations=     7 aa     0.860973         1.59440         2.22303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14752281     iterations=    10 aa    -0.772037        -1.42115         1.66428    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75152785     iterations=    15 aa    -0.708963       -0.612211       -0.109324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49713189     iterations=    14 aa     -1.52577        -1.93464        -1.34641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45266786     iterations=    11 aa     -2.24472        0.264770        0.788519    
guidesymopt> BEST orientation guidesym value     -20.75152785     for aa      1.633282339         1.482329990       -0.3829847733E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1362516     RMS=    0.7098719389E-02
guidesymcheck> mean and sd:         0.4459709411        0.3895042945 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1428274255        2.1428274255       -3.5189038464
guidesymcheck> mean and sd:         0.4851790391        0.4158090478 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.1346357876        2.9512877557       -3.6193230640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33730 E=    -121.136924543322     steps=   56 RMS= 0.67987E-02 Markov E=    -121.136251580918     t=     2049.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33731 E=    -121.137332224772     steps=   63 RMS= 0.52490E-02 Markov E=    -121.136924543322     t=     2049.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33732 E=    -120.319451295529     steps=  127 RMS= 0.79818E-02 Markov E=    -121.137332224772     t=     2050.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33733 E=    -120.768575167046     steps=  107 RMS= 0.66251E-02 Markov E=    -121.137332224772     t=     2050.0
guidesymopt> initial guidesym value for identity orientation=    -20.00646432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42482313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93758763     iterations=    13 aa     0.543096       -0.810164        -1.73429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33824276     iterations=     9 aa      1.04230       -0.740075        -2.60775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42482313     iterations=     9 aa    -0.644496        0.717217       -0.949209E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42606295     iterations=    11 aa     0.614096        0.455987        0.811237E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42606295     iterations=    17 aa      1.39154        -2.49408         1.14409    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42606295     iterations=     7 aa    -0.304398        -2.51426        0.767968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23786713     iterations=    12 aa    -0.158569         2.53594         1.15085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39869237     iterations=    14 aa    -0.867094        -2.17069        -1.17405    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50840829     iterations=    21 aa    -0.713051E-01     2.32666        0.927446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01315023     iterations=    11 aa      1.24476        0.884490         1.46683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99405217     iterations=    19 aa      2.02632        0.162836        -1.87350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99405217     iterations=    23 aa     -1.72128       -0.525597        -1.65800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00880592     iterations=    11 aa     0.219689E-01    0.268631        -1.39175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32672980     iterations=    11 aa     -2.45325       -0.115366         1.02979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42606295     iterations=    16 aa    -0.628638        -2.40604        0.658762    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50840829     iterations=    18 aa      2.30743       -0.817311        -1.16184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01315023     iterations=    12 aa     -1.55288        0.903919       -0.367519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79489588     iterations=     6 aa    -0.711922        0.372399       -0.716573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07715956     iterations=    13 aa      1.03568        -1.22545        -2.22053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81184423     iterations=     8 aa    -0.576284         1.58453       -0.953841E-01
guidesymopt> BEST orientation guidesym value     -20.50840829     for aa      2.307434699       -0.8173112471        -1.161842719     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7685752     RMS=    0.6625078183E-02
guidesymcheck> mean and sd:         0.4623099929        0.3281916279 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4900529757        0.3978726416 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.9658467384        2.1230539096       -3.0590173135
       4        2.0735528570        2.8833530797       -3.5562066612
guidesymcheck> suggest replacing atom        4 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33734 E=     -120.4767281100 steps=   69 RMS= 0.74899E-02                               t=     2050.1
guidesymcheck> suggest replacing atom       47 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33735 E=     -119.1522033426 steps=   74 RMS= 0.58393E-02                               t=     2050.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33736 E=    -119.152274828335     steps=   69 RMS= 0.72521E-02 Markov E=    -120.768575167046     t=     2050.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33737 E=    -120.608793066726     steps=   82 RMS= 0.52696E-02 Markov E=    -120.768575167046     t=     2050.2
guidesymopt> initial guidesym value for identity orientation=    -20.02426270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39374459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95401980     iterations=    11 aa    -0.708813         2.00099        0.475142    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63895339     iterations=    12 aa      2.34701       -0.302934       -0.948889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10007660     iterations=     8 aa      1.37393         1.25105        0.947212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10007660     iterations=     9 aa     0.945059        -1.87984        -1.61529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32540464     iterations=     7 aa      1.80094         2.03320        -1.49977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58930686     iterations=    18 aa    -0.807422        0.541666        0.459713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93413141     iterations=    11 aa     0.803119         1.95154       -0.257277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32540464     iterations=    21 aa     -1.18401         1.78613       -0.258755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81024515     iterations=    15 aa     -1.88799       -0.763843        -1.33911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20019007     iterations=    10 aa     -1.05779       -0.976333         1.57854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22071604     iterations=    12 aa     0.110030        0.977986E-01     1.40036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83865681     iterations=    13 aa      1.16924         1.07257        0.768462E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63895339     iterations=    13 aa    -0.624149E-01    -1.04514         1.38434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39374459     iterations=    14 aa     -2.43787       -0.231178       -0.452480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58930686     iterations=    10 aa      1.04716        -1.92441       -0.263125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32540464     iterations=    11 aa    -0.595468E-01    -1.13267        -1.55302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06854315     iterations=    13 aa     -2.17632         1.25889        -1.63979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22998781     iterations=     9 aa     -1.77376        0.785851         1.66363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85460485     iterations=    11 aa    -0.174251       -0.445327        0.298010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20019007     iterations=    10 aa     -1.04651       -0.998371         1.60530    
guidesymopt> BEST orientation guidesym value     -20.63895339     for aa    -0.6241494444E-01    -1.045140762         1.384341522     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6087931     RMS=    0.5269583303E-02
guidesymcheck> mean and sd:         0.4668907809        0.3950807071 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.7823476662        1.7823476662       -2.7154948017
       4        2.3685528002        2.3685528002       -3.6551634279
guidesymcheck> suggest replacing atom        4 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33738 E=     -120.3284671788 steps=   48 RMS= 0.73346E-02                               t=     2050.3
guidesymcheck> suggest replacing atom       47 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33739 E=     -119.8692521960 steps=   54 RMS= 0.64582E-02                               t=     2050.3
guidesymcheck> mean and sd:         0.4424168053        0.3195247591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6068784817        2.2817711148       -3.3741263757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33740 E=    -120.165345405050     steps=   90 RMS= 0.59841E-02 Markov E=    -120.608793066726     t=     2050.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33741 E=    -120.498952639986     steps=  152 RMS= 0.78294E-02 Markov E=    -120.608793066726     t=     2050.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33742 E=    -120.464895156708     steps=  146 RMS= 0.60031E-02 Markov E=    -120.608793066726     t=     2050.6
guidesymopt> initial guidesym value for identity orientation=    -20.28927455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60676097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32845922     iterations=    11 aa      1.41658         1.50843         1.30166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52051941     iterations=    12 aa     0.291590         2.12894       -0.986034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48007011     iterations=     9 aa     -1.90317        -1.70901        -1.49811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97678824     iterations=    15 aa    -0.211323        0.129351       -0.245206E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52051941     iterations=    16 aa    -0.387143         2.01273       -0.595065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03115117     iterations=     7 aa      1.68671        0.291262       -0.765516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46967512     iterations=    28 aa     0.781603        0.531989       -0.372948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52051941     iterations=    13 aa     0.699917       -0.903647        0.107163E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63226879     iterations=    10 aa    -0.298985        0.826380       -0.546031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99253088     iterations=    10 aa      1.71602       -0.643789        -1.29760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18140657     iterations=     8 aa     -1.63475        -1.24570         1.27423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18618821     iterations=    12 aa    -0.615515        -1.41571       -0.936723E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60676097     iterations=    11 aa     0.704914        0.579086        0.181329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60676097     iterations=    17 aa     -1.02125        -2.05083        0.556186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18140657     iterations=     8 aa     -1.30103        -1.80946         1.61114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20309010     iterations=     9 aa     -2.65842       -0.195003E-01   -0.183924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60676097     iterations=    12 aa    -0.726504        -2.21396        0.702913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48603718     iterations=    11 aa     0.675034E-01     2.29835       -0.928551    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80693794     iterations=    16 aa    -0.790485       -0.465531       -0.488838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32845922     iterations=    11 aa      1.72315        0.871263        0.858401    
guidesymopt> BEST orientation guidesym value     -20.80693794     for aa    -0.7904847460       -0.4655307072       -0.4888384462     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4648952     RMS=    0.6003096961E-02
guidesymcheck> mean and sd:         0.4523746401        0.3554921331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.9911200595        1.9911200595       -3.4586744279
guidesymcheck> mean and sd:         0.4138607287        0.2795809751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5781203026        3.5692403622       -3.4586744279
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33743 E=    -119.541113862548     steps=  117 RMS= 0.73560E-02 Markov E=    -120.464895156708     t=     2050.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33744 E=    -120.888113959583     steps=  132 RMS= 0.64386E-02 Markov E=    -120.464895156708     t=     2050.7
guidesymopt> initial guidesym value for identity orientation=    -20.25964487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26589004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41905003     iterations=     9 aa     -1.11063       -0.101829         1.74793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41275258     iterations=    17 aa      1.57451        -1.66193        0.148263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01438217     iterations=     6 aa    -0.221450        -2.48651        -1.73178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19398976     iterations=     8 aa      2.47122        0.151434         1.43833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94329146     iterations=    11 aa      1.12606        0.356298        -1.91394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95025576     iterations=     5 aa     0.969619        -1.71914         2.04335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03109564     iterations=     7 aa     -1.42551         1.19042       -0.504030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98994964     iterations=    11 aa      1.96104        0.491089         1.33369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26055053     iterations=     9 aa     -2.42348        0.762101E-01    0.970256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00291069     iterations=     8 aa      1.61614        0.494411        0.646980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95025576     iterations=     9 aa     -1.57191       -0.221971       -0.921587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03109564     iterations=     8 aa      1.17582         1.00360         1.73114    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88234569     iterations=    15 aa      2.38092       -0.785536        -1.06890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00291069     iterations=    15 aa    -0.755901         1.53548        -1.54106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41905003     iterations=     9 aa      1.37479        -1.69051       -0.232455E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03109564     iterations=     6 aa     -1.60758        -1.32775         1.37599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03109564     iterations=    14 aa     -1.65049        -1.23158         1.31687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26589004     iterations=     9 aa     -2.23551         2.21371       -0.341085E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27955579     iterations=    23 aa     -1.76943        0.967241        0.558422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83006101     iterations=     9 aa      1.69467         1.96588        0.894723    
guidesymopt> BEST orientation guidesym value     -20.88234569     for aa      2.380919482       -0.7855358421        -1.068897507     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8881140     RMS=    0.6438581058E-02
guidesymcheck> mean and sd:         0.4040645584        0.2910078934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3002328378        1.3002328378       -3.4112124312
guidesymcheck> mean and sd:         0.4279511484        0.3653401441 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.8306209289        2.8248641482       -3.6666214581
       4        1.9855261520        2.1588272312       -3.7640720632
guidesymcheck> suggest replacing atom        4 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33745 E=     -119.7788096264 steps=   76 RMS= 0.73579E-02                               t=     2050.8
guidesymcheck> suggest replacing atom       42 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33746 E=     -120.8880094449 steps=   46 RMS= 0.63633E-02                               t=     2050.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33747 E=    -121.013238330484     steps=   89 RMS= 0.62350E-02 Markov E=    -120.888113959583     t=     2050.9
guidesymopt> initial guidesym value for identity orientation=    -19.81659125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93743690    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00801821     iterations=    16 aa     0.462390         1.01883        -2.60547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96371381     iterations=     8 aa    -0.478179        -2.02148         1.22837    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.03500457     iterations=    10 aa      1.35725        0.643201        -2.51185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76679098     iterations=    12 aa     -1.63889       -0.391916        0.166852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89746218     iterations=    17 aa     0.137769        0.648119        0.900867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99526548     iterations=    12 aa     0.558479        0.909893        -2.25879    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.06482273     iterations=    17 aa     -1.48205         1.47850       -0.567567E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99526548     iterations=    17 aa     -1.30269        -2.27727        -1.07881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86763946     iterations=    11 aa     0.239977        0.404571        -2.92145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81793063     iterations=    16 aa    -0.266033        0.148336        -2.98693    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75508528     iterations=    13 aa    -0.899620         2.38546         1.14527    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05382674     iterations=     6 aa     -1.20638         1.05013         1.30782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60137232     iterations=    10 aa     0.610973        0.649930E-01     2.17205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06482273     iterations=    11 aa     0.165395         2.28174        -1.04119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03625792     iterations=    17 aa    -0.321442         1.25357         1.52089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06482273     iterations=     8 aa      1.13515       -0.264009E-01     1.28578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96251321     iterations=     9 aa      2.42908       -0.166288         1.77965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03500457     iterations=    10 aa     -1.46553        -1.78934        -1.15741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00801821     iterations=    12 aa     -1.46967        -2.44909        -1.20797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89746218     iterations=    15 aa     0.877202        -2.55396        0.755790    
guidesymopt> BEST orientation guidesym value     -20.75508528     for aa    -0.8996203810         2.385464383         1.145270804     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0132383     RMS=    0.6235039868E-02
guidesymcheck> mean and sd:         0.4104336590        0.3042782448 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3989707569        0.3081626093 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6046097720        1.8727664202       -3.8019673303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33748 E=    -119.274922935698     steps=  112 RMS= 0.75620E-02 Markov E=    -121.013238330484     t=     2051.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33749 E=    -121.013224181087     steps=   62 RMS= 0.45155E-02 Markov E=    -121.013238330484     t=     2051.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33750 E=    -119.363978921139     steps=   89 RMS= 0.78349E-02 Markov E=    -121.013224181087     t=     2051.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33751 E=    -119.236323699540     steps=   75 RMS= 0.74635E-02 Markov E=    -121.013224181087     t=     2051.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33752 E=    -119.840560324234     steps=   94 RMS= 0.79740E-02 Markov E=    -121.013224181087     t=     2051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33753 E=    -120.013613201798     steps=  118 RMS= 0.76122E-02 Markov E=    -121.013224181087     t=     2051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33754 E=    -121.032822970614     steps=  100 RMS= 0.73082E-02 Markov E=    -121.013224181087     t=     2051.3
guidesymopt> initial guidesym value for identity orientation=    -19.77004900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81306890    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68493042     iterations=    10 aa    -0.213829         2.41956        0.917999    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68493042     iterations=     7 aa    -0.113885       -0.963309         1.29130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68493042     iterations=    13 aa     0.729070E-01    -1.01596         1.63704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81026959     iterations=    17 aa     -1.07011        -1.01776         1.12994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88239702     iterations=     9 aa      1.22096       -0.558779        -2.28431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08017861     iterations=    17 aa     0.185466        -1.09689        -1.23015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87279927     iterations=    20 aa     0.293178        -1.38496        -1.30022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98633890     iterations=    16 aa     -1.71871       -0.933663        -1.58198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75045520     iterations=    11 aa    -0.607109E-01   -0.181333        0.230073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67835471     iterations=     8 aa      1.99637        0.410395        0.686943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65081470     iterations=    15 aa     -1.52168       -0.129774        0.498955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90815373     iterations=    14 aa      1.35646        -1.97635         1.53351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70238569     iterations=     8 aa    -0.402197         1.40279        -2.04195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70481281     iterations=     7 aa     -2.30545        0.274124       -0.421574E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55608926     iterations=     8 aa    -0.811064         1.51311        0.641315E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70481281     iterations=     8 aa     -2.32256       -0.818122E-01    0.112719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67191167     iterations=    10 aa      1.01672        -1.43107       -0.884718E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74573678     iterations=    11 aa     -1.57537        -1.39913       -0.817071    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68493042     iterations=     9 aa    -0.777953       -0.461964       -0.411908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66177210     iterations=    20 aa      2.39783        0.945267E-01    0.325883    
guidesymopt> BEST orientation guidesym value     -20.68493042     for aa    -0.1138845025       -0.9633089250         1.291304505     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0328230     RMS=    0.7308215328E-02
guidesymcheck> mean and sd:         0.4079476101        0.3156600025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6123058451        1.6123058451       -3.7756307538
guidesymcheck> mean and sd:         0.4085630035        0.2954326394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33755 E=    -120.348163123068     steps=   71 RMS= 0.53500E-02 Markov E=    -121.032822970614     t=     2051.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33756 E=    -120.127745279763     steps=  112 RMS= 0.66734E-02 Markov E=    -121.032822970614     t=     2051.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33757 E=    -120.374302001828     steps=   99 RMS= 0.72170E-02 Markov E=    -121.032822970614     t=     2051.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33758 E=    -119.349578793674     steps=  140 RMS= 0.60127E-02 Markov E=    -121.032822970614     t=     2051.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33759 E=    -120.698023005842     steps=   80 RMS= 0.69038E-02 Markov E=    -121.032822970614     t=     2051.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33760 E=    -119.972561416430     steps=  108 RMS= 0.79342E-02 Markov E=    -121.032822970614     t=     2051.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33761 E=    -121.013173981070     steps=   87 RMS= 0.67199E-02 Markov E=    -121.032822970614     t=     2051.7
guidesymopt> initial guidesym value for identity orientation=    -19.79851284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91712677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65955222     iterations=     9 aa    -0.122107E-01    -1.22498       -0.106675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83272762     iterations=     9 aa      1.94957         2.38245        0.603392    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.05153810     iterations=    22 aa      2.08675       -0.745298        0.553592    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16037499     iterations=    13 aa      1.97805        -2.24754         1.21456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91712677     iterations=    13 aa     0.267388        0.117261        0.499545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97591602     iterations=     9 aa     -2.26727       -0.111834       -0.915294    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75540230     iterations=    14 aa    -0.497453         2.41406         1.01979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66404622     iterations=    11 aa     -1.05475        0.491400       -0.169593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01274364     iterations=     7 aa     -1.06077         1.50727       -0.576693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65955222     iterations=     4 aa     0.483074        -1.14915        0.603296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70244680     iterations=    10 aa     0.358059        -1.74327        0.980586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91657145     iterations=    11 aa      1.26661        0.210286       -0.423621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65955222     iterations=     6 aa     -1.49199         1.41324        0.995453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00518321     iterations=    15 aa      1.27238        0.145769        -1.46066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01002870     iterations=     9 aa    -0.774851         2.21062       -0.637667    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75540230     iterations=    13 aa      2.30978        0.274996       -0.687528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97591602     iterations=    10 aa     -2.26992         1.16038        -1.38659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03576935     iterations=     9 aa     0.362477        -1.02296       -0.926188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16037499     iterations=    10 aa     0.817203        0.261145E-01    -1.08226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96197557     iterations=    10 aa      2.25065       -0.515324         1.63990    
guidesymopt> BEST orientation guidesym value     -20.75540230     for aa    -0.4974534920         2.414056195         1.019791216     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0131740     RMS=    0.6719914949E-02
guidesymcheck> mean and sd:         0.4121222411        0.3048193221 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3997033019        0.3071372381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5874623105        1.8688722819       -3.8025572944
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33762 E=    -120.576848218794     steps=   88 RMS= 0.79170E-02 Markov E=    -121.013173981070     t=     2051.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33763 E=    -121.012522592651     steps=   66 RMS= 0.74690E-02 Markov E=    -121.013173981070     t=     2051.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33764 E=    -119.789306381567     steps=   91 RMS= 0.79914E-02 Markov E=    -121.012522592651     t=     2051.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33765 E=    -120.789272220466     steps=  120 RMS= 0.61098E-02 Markov E=    -121.012522592651     t=     2052.0
guidesymopt> initial guidesym value for identity orientation=    -19.60910147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87601595    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.90336365     iterations=    10 aa     -1.80146       -0.772197        0.257443    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.02953050     iterations=     8 aa    -0.115550         1.49734        0.142106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97463783     iterations=    18 aa     0.854883        -2.16396       -0.278872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86500252     iterations=    11 aa     0.731314        -2.25385        0.839069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97041872     iterations=    16 aa     -1.33939        -2.18045        -1.26935    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97041872     iterations=    18 aa     0.452358        -2.19215       -0.563522    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63348531     iterations=    16 aa    -0.950464       -0.139015        -1.12641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59150003     iterations=    10 aa     0.923030         1.23655         1.28515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83495187     iterations=     7 aa     0.733961         1.96114         1.61110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01212670     iterations=    13 aa     -2.17959        0.229947        0.719280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71113641     iterations=    10 aa      1.92907         1.11376        -1.43332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97041872     iterations=    12 aa      1.98176       -0.992909        0.448650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71113641     iterations=     8 aa     0.252565E-01    -1.23483       -0.118398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67317854     iterations=     9 aa     0.627089        -2.64891        0.307863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60753268     iterations=     7 aa     0.334672        0.295794        -3.02886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76642078     iterations=    18 aa     0.108726       -0.641581E-01    -1.47863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97463783     iterations=    18 aa     -1.02553       -0.536568         2.58494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73550411     iterations=    10 aa     0.279168         1.10783       -0.126102    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63348531     iterations=    10 aa    -0.881070       -0.302913       -0.783148    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63348531     iterations=    11 aa    -0.968895        0.900734        -2.71163    
guidesymopt> BEST orientation guidesym value     -20.63348531     for aa    -0.9688947364        0.9007336102        -2.711626634     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7892722     RMS=    0.6109801035E-02
guidesymcheck> mean and sd:         0.4073985155        0.3226675958 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4909371914        1.4909371914       -3.8098673372
guidesymcheck> mean and sd:         0.4310760126        0.3467624180 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33766 E=    -119.250150329018     steps=   90 RMS= 0.76939E-02 Markov E=    -120.789272220466     t=     2052.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33767 E=    -118.908256847226     steps=  116 RMS= 0.64864E-02 Markov E=    -120.789272220466     t=     2052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33768 E=    -119.587124973671     steps=   76 RMS= 0.68717E-02 Markov E=    -120.789272220466     t=     2052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33769 E=    -120.789037244832     steps=   93 RMS= 0.66337E-02 Markov E=    -120.789272220466     t=     2052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33770 E=    -121.013257214280     steps=  103 RMS= 0.58409E-02 Markov E=    -120.789037244832     t=     2052.3
guidesymopt> initial guidesym value for identity orientation=    -19.73551599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23526726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85246645     iterations=    14 aa      2.86163       -0.670312        0.225100    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51957216     iterations=     8 aa      1.84501         1.25222       -0.150464    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51957216     iterations=    10 aa      1.71353         1.42089       -0.453131E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70341495     iterations=    17 aa     0.189233        0.253021         1.74371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03474934     iterations=    15 aa    -0.307798        -1.11876        -2.30272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90974523     iterations=     6 aa     0.168908         2.34345        -1.57481    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51957216     iterations=    23 aa     0.324869        -1.07956         2.06794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90533125     iterations=     9 aa    -0.951131        -1.76019       -0.411330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03474934     iterations=    14 aa     -1.43963         1.75213       -0.322631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25693765     iterations=    20 aa      1.31361         2.82884         1.60393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70341495     iterations=    10 aa     -2.13918        -1.98430        0.261275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90055671     iterations=    11 aa      1.45074        -1.88327         1.64985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59045882     iterations=    12 aa     0.660171        -1.09394       -0.121270    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75596125     iterations=     7 aa     -1.97744        0.100521         1.55203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00631704     iterations=     7 aa     0.775105        0.655238         1.95415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81775640     iterations=    25 aa      1.10821        -1.35605        -1.25490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69613185     iterations=    10 aa    -0.261307         2.52876       -0.453246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03474934     iterations=    15 aa     -1.21728         1.93775       -0.455545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23526726     iterations=    20 aa    -0.330506        0.935118         1.47064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23526726     iterations=    27 aa     0.305797        -2.30184        0.617799    
guidesymopt> BEST orientation guidesym value     -20.51957216     for aa      1.713528628         1.420889308       -0.4531312251E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0132572     RMS=    0.5840947616E-02
guidesymcheck> mean and sd:         0.4240252888        0.3199634768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4154505362        1.4154505362       -3.2622688566
guidesymcheck> mean and sd:         0.4117208449        0.3287602442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7286802181        2.0484975119       -3.8033520507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33771 E=    -120.703862890005     steps=  110 RMS= 0.78717E-02 Markov E=    -121.013257214280     t=     2052.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33772 E=    -120.414112998899     steps=   83 RMS= 0.77341E-02 Markov E=    -121.013257214280     t=     2052.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33773 E=    -120.309374763790     steps=   87 RMS= 0.59588E-02 Markov E=    -121.013257214280     t=     2052.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33774 E=    -120.654895869129     steps=   71 RMS= 0.45729E-02 Markov E=    -121.013257214280     t=     2052.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33775 E=    -119.736599592794     steps=   91 RMS= 0.63048E-02 Markov E=    -121.013257214280     t=     2052.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33776 E=    -119.681313525079     steps=  100 RMS= 0.58044E-02 Markov E=    -121.013257214280     t=     2052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33777 E=    -118.798440168087     steps=   90 RMS= 0.78645E-02 Markov E=    -121.013257214280     t=     2052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33778 E=    -120.344030293486     steps=  111 RMS= 0.78710E-02 Markov E=    -121.013257214280     t=     2052.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33779 E=    -119.713173978748     steps=  154 RMS= 0.72108E-02 Markov E=    -121.013257214280     t=     2052.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33780 E=    -120.802111790493     steps=  102 RMS= 0.72638E-02 Markov E=    -121.013257214280     t=     2052.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33781 E=    -119.948866012844     steps=   71 RMS= 0.75989E-02 Markov E=    -121.013257214280     t=     2053.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33782 E=    -120.378980385085     steps=  131 RMS= 0.58331E-02 Markov E=    -121.013257214280     t=     2053.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33783 E=    -120.181794531313     steps=  113 RMS= 0.71880E-02 Markov E=    -121.013257214280     t=     2053.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33784 E=    -119.804017536933     steps=   72 RMS= 0.65359E-02 Markov E=    -121.013257214280     t=     2053.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33785 E=    -120.402747029929     steps=   91 RMS= 0.70816E-02 Markov E=    -121.013257214280     t=     2053.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33786 E=    -119.549703368079     steps=   82 RMS= 0.71732E-02 Markov E=    -121.013257214280     t=     2053.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33787 E=    -119.108371407478     steps=  137 RMS= 0.65669E-02 Markov E=    -121.013257214280     t=     2053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33788 E=    -121.012907830272     steps=   68 RMS= 0.59804E-02 Markov E=    -121.013257214280     t=     2053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33789 E=    -120.212223589313     steps=   86 RMS= 0.49609E-02 Markov E=    -121.012907830272     t=     2053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33790 E=    -120.723089534469     steps=   70 RMS= 0.67915E-02 Markov E=    -121.012907830272     t=     2053.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33791 E=    -120.263638861788     steps=  104 RMS= 0.76441E-02 Markov E=    -121.012907830272     t=     2053.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33792 E=    -120.597595877491     steps=   79 RMS= 0.74521E-02 Markov E=    -121.012907830272     t=     2053.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33793 E=    -120.379836968553     steps=   65 RMS= 0.76345E-02 Markov E=    -121.012907830272     t=     2053.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33794 E=    -118.061197365666     steps=  117 RMS= 0.79575E-02 Markov E=    -121.012907830272     t=     2053.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33795 E=    -121.012698094901     steps=   55 RMS= 0.65852E-02 Markov E=    -121.012907830272     t=     2053.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33796 E=    -121.013172355638     steps=   84 RMS= 0.46936E-02 Markov E=    -121.012698094901     t=     2053.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33797 E=    -120.063489659160     steps=  104 RMS= 0.65589E-02 Markov E=    -121.013172355638     t=     2053.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33798 E=    -120.131277476416     steps=  145 RMS= 0.47909E-02 Markov E=    -121.013172355638     t=     2053.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33799 E=    -120.487035948379     steps=  125 RMS= 0.78611E-02 Markov E=    -121.013172355638     t=     2054.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33800 E=    -119.639346916104     steps=  119 RMS= 0.74561E-02 Markov E=    -121.013172355638     t=     2054.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33801 E=    -119.830774530063     steps=  109 RMS= 0.67965E-02 Markov E=    -121.013172355638     t=     2054.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33802 E=    -118.326709243500     steps=   71 RMS= 0.79222E-02 Markov E=    -121.013172355638     t=     2054.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33803 E=    -119.175963134512     steps=   74 RMS= 0.75393E-02 Markov E=    -121.013172355638     t=     2054.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33804 E=    -121.022807680575     steps=   71 RMS= 0.47428E-02 Markov E=    -121.013172355638     t=     2054.2
guidesymopt> initial guidesym value for identity orientation=    -19.80389920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06014267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76471640     iterations=     8 aa    -0.901782         1.51129        -1.92374    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82509731     iterations=     7 aa     -1.24537        0.342383         1.82382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80191293     iterations=    10 aa     -2.01979         1.01531         2.32831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80422942     iterations=     9 aa     0.591534        0.508405        0.202347    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.11274875     iterations=    10 aa     0.222242       -0.935365        -1.36892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80191293     iterations=    15 aa     -1.95457        0.575797        -1.91118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63114201     iterations=     8 aa      1.31079        -2.14406        0.603470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77661412     iterations=     4 aa    -0.327852         1.48671        0.356332    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.22710762     iterations=    10 aa     -1.01740       -0.492675       -0.646550    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74210644     iterations=     8 aa    -0.606633         1.20613        -1.42586    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.43793884     iterations=    12 aa     0.689230         2.24569        0.573902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42102841     iterations=    15 aa     0.436727         1.13007        -1.96496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07689585     iterations=    12 aa      1.37807       -0.110311        -1.66400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76594832     iterations=     7 aa     0.566599         1.87187         1.87298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68797953     iterations=     7 aa      1.13993         1.62761       -0.839515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06014267     iterations=    11 aa     -2.52850        0.637410E-01    -1.12182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78590866     iterations=     9 aa     -2.85029       -0.464801        0.455237E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93252388     iterations=     9 aa     0.122983         3.22378       -0.619523E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07689585     iterations=     8 aa     -1.07588        -1.62050        0.131479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85525934     iterations=    12 aa      2.81077        0.843550         1.33641    
guidesymopt> BEST orientation guidesym value     -20.43793884     for aa     0.6892295125         2.245689457        0.5739018831     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0228077     RMS=    0.4742757234E-02
guidesymcheck> mean and sd:         0.4518144854        0.3427870673 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478302728        0.3555668053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5688216779        1.7349863967       -3.7797184907
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33805 E=    -119.768275180020     steps=  108 RMS= 0.46249E-02 Markov E=    -121.022807680575     t=     2054.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33806 E=    -121.032106610238     steps=   59 RMS= 0.79807E-02 Markov E=    -121.022807680575     t=     2054.4
guidesymopt> initial guidesym value for identity orientation=    -19.75388148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87784370    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35729911     iterations=    11 aa      2.20144        -1.57755        -1.21409    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97562872     iterations=     8 aa     -2.23958        0.232776        -1.27031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77938142     iterations=    16 aa     -1.98355        0.471402E-01   -0.245122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66800791     iterations=     9 aa     0.475463        -2.56903       -0.356452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87784370     iterations=     9 aa     0.596808E-01    0.671156E-01   -0.345038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84832591     iterations=     8 aa     -1.60933        0.989452       -0.294563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07390194     iterations=    17 aa     0.965380       -0.353643        0.535401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07390194     iterations=    14 aa     0.937307       -0.409852        0.424199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07390194     iterations=    15 aa     0.756104         2.37917        -1.30928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75492730     iterations=    13 aa     -2.48489       -0.703159E-02    -1.52149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87784370     iterations=     9 aa     0.103753        0.785752E-02    -1.88060    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35729911     iterations=    11 aa    -0.632130       -0.582356        0.941071E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07390194     iterations=    14 aa      1.08701        0.672191         2.14230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07390194     iterations=    15 aa    -0.414126         2.21684       -0.846336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74127892     iterations=     8 aa    -0.341904       -0.990188E-01    -1.34972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24656248     iterations=    11 aa      1.57611         1.31289       -0.155587    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.39364865     iterations=    10 aa    -0.149060         1.04984        -1.06732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35729911     iterations=     9 aa      1.72028         1.49971       -0.234436E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74127892     iterations=    12 aa    -0.355994       -0.721881E-01    -1.51155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83834466     iterations=    14 aa    -0.158769E-01    -2.28184       -0.201219    
guidesymopt> BEST orientation guidesym value     -20.39364865     for aa    -0.1490600816         1.049835397        -1.067322934     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0321066     RMS=    0.7980653565E-02
guidesymcheck> mean and sd:         0.4544285939        0.3760080689 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2989746317        2.2989746317       -3.5667719878
guidesymcheck> mean and sd:         0.4507249102        0.3729784771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1840854706        3.4948975974       -3.8779627584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33807 E=    -120.353346395627     steps=  120 RMS= 0.66551E-02 Markov E=    -121.032106610238     t=     2054.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33808 E=    -119.252961040464     steps=  101 RMS= 0.68876E-02 Markov E=    -121.032106610238     t=     2054.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33809 E=    -121.020922187167     steps=   50 RMS= 0.77351E-02 Markov E=    -121.032106610238     t=     2054.6
guidesymopt> initial guidesym value for identity orientation=    -19.78803846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88126564    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34856337     iterations=    12 aa    -0.801614       -0.356403       -0.613603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80568312     iterations=    27 aa     0.235687        0.148365         1.15869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91357577     iterations=     8 aa    -0.298985        -1.53225        -1.89278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99079768     iterations=     7 aa     -2.23972        0.853389        -1.52394    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34856337     iterations=    24 aa      1.22143         1.94221        0.274849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14264426     iterations=    12 aa     0.366364        -2.28737        0.996266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88126564     iterations=     6 aa     0.293687        -1.88324       -0.910545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11065176     iterations=    12 aa    -0.338093        -2.22144        0.419510    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11065176     iterations=    10 aa      1.05805        0.117368        -1.70220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58202441     iterations=     8 aa     0.904632E-01     1.81026       -0.645583    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.34856337     iterations=    26 aa      1.84156         1.34765       -0.119710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90440660     iterations=     8 aa      3.02888       -0.902196        0.124917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86944846     iterations=    10 aa      2.01642        -1.34516        0.793573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84752796     iterations=     9 aa    -0.803049        -1.39242        0.141535E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99079768     iterations=    11 aa     0.510248         1.05759        0.336087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58202441     iterations=    11 aa     -1.45420         1.10896        0.747056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83603017     iterations=     9 aa     -1.05938        0.838543         1.93571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64827467     iterations=    10 aa     0.413752         1.46942       -0.470283    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.34856337     iterations=    12 aa      2.42805       -0.570595       -0.951045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80568312     iterations=    15 aa     -2.08982         2.06619       -0.267472    
guidesymopt> BEST orientation guidesym value     -20.34856337     for aa      1.221430064         1.942207074        0.2748490667     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0209222     RMS=    0.7735137691E-02
guidesymcheck> mean and sd:         0.4794183725        0.3399860383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6111860606        1.6111860606       -3.5761178019
guidesymcheck> mean and sd:         0.4560355134        0.3165209972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4315538948        1.6187274459       -3.4884145539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33810 E=    -119.836795769443     steps=  144 RMS= 0.70757E-02 Markov E=    -121.020922187167     t=     2054.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33811 E=    -120.153270623493     steps=  109 RMS= 0.71603E-02 Markov E=    -121.020922187167     t=     2054.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33812 E=    -119.460301979440     steps=  108 RMS= 0.69356E-02 Markov E=    -121.020922187167     t=     2054.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33813 E=    -121.032154393359     steps=   65 RMS= 0.71631E-02 Markov E=    -121.020922187167     t=     2054.8
guidesymopt> initial guidesym value for identity orientation=    -19.68592226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85536428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37889520     iterations=    13 aa     -2.38385         1.81878         1.34726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71385429     iterations=     8 aa     0.135772        0.379534        -1.23359    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37889520     iterations=    24 aa     0.747460       -0.986359         2.69964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86147117     iterations=     9 aa     0.514609        -1.92013        -1.98388    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37889520     iterations=    14 aa      2.39569       -0.906717        -1.04436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73738045     iterations=    10 aa    -0.652707         2.81957        0.377865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94005172     iterations=    10 aa     0.957438         1.34930         2.17006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77197632     iterations=    11 aa     -2.04235       -0.572519        -1.87277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33294780     iterations=    12 aa     0.447425       -0.904193         1.97486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33294780     iterations=     6 aa     0.431463       -0.905944         1.94757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76709826     iterations=    10 aa      1.17282       -0.274050E-01   -0.344656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61274976     iterations=    13 aa    -0.296419       -0.538370        -2.26258    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43919128     iterations=    12 aa      2.24005       -0.294790        0.804508    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43919128     iterations=    23 aa    -0.157048E-01     1.08278        -1.30034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76709826     iterations=    11 aa    -0.913682         2.26837        -1.57760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33294780     iterations=    14 aa     0.893727         2.13211        0.209367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61274976     iterations=    12 aa     0.283077E-01   -0.517416        -1.17773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11595061     iterations=    15 aa     0.667023        0.664142       -0.524862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87956533     iterations=    12 aa    -0.260408        -1.99257        -1.27393    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.43919128     iterations=    17 aa      2.34878        0.368105         1.08987    
guidesymopt> BEST orientation guidesym value     -20.43919128     for aa      2.240048045       -0.2947895798        0.8045083740     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0321544     RMS=    0.7163149191E-02
guidesymcheck> mean and sd:         0.4546201216        0.3692031192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.1384927176        2.1384927176       -3.8741578554
guidesymcheck> mean and sd:         0.4340907395        0.2990478400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3578399018        3.4963326194       -3.8741578554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33814 E=    -120.088232271032     steps=   62 RMS= 0.79628E-02 Markov E=    -121.032154393359     t=     2054.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33815 E=    -119.320000347573     steps=  119 RMS= 0.64956E-02 Markov E=    -121.032154393359     t=     2055.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33816 E=    -119.289032658836     steps=  134 RMS= 0.60188E-02 Markov E=    -121.032154393359     t=     2055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33817 E=    -120.336949057967     steps=  115 RMS= 0.78467E-02 Markov E=    -121.032154393359     t=     2055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33818 E=    -121.012787889556     steps=   66 RMS= 0.53480E-02 Markov E=    -121.032154393359     t=     2055.2
guidesymopt> initial guidesym value for identity orientation=    -19.73506952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89193790    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17405845     iterations=    10 aa    -0.212776        0.996904         1.42652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89193790     iterations=     8 aa     0.350529E-01    0.102499        0.279470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79817194     iterations=     9 aa     -2.36284       -0.294518        -1.44933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12992769     iterations=    11 aa     0.348148        -1.02973        -1.08045    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40409278     iterations=    20 aa    -0.820526       -0.350149       -0.654921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86859673     iterations=    11 aa     -2.11017         2.02425       -0.238526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59686595     iterations=     9 aa      1.68120         1.39530        -1.73423    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50607545     iterations=    15 aa     -1.06467        -1.21170         2.90562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70892788     iterations=     9 aa      2.10606        -1.91833        0.609203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70020018     iterations=    12 aa      1.84742        0.531770        -1.97317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86398437     iterations=     8 aa    -0.689455        0.599905         1.24317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89193790     iterations=    11 aa    -0.545231E-01    0.112359         1.84032    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50607545     iterations=    14 aa    -0.103126         1.07311        -1.18204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90035286     iterations=    16 aa     0.666878        -1.36621        -2.22791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77912162     iterations=     9 aa      2.72442         1.63558        0.592151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89193790     iterations=     8 aa     0.490494        -3.01320        0.972949E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80401776     iterations=    19 aa     -2.10234         1.73530        -1.10623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77912162     iterations=    13 aa     -2.44678        -1.69680       -0.544639    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85235052     iterations=     9 aa     0.808696E-02     1.57400        0.798835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77912162     iterations=     9 aa      1.32541        -2.43000        0.106458    
guidesymopt> BEST orientation guidesym value     -20.50607545     for aa     -1.064666611        -1.211700957         2.905620985     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0127879     RMS=    0.5347952999E-02
guidesymcheck> mean and sd:         0.4414928121        0.3541107482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9995587402        1.9995587402       -3.5067620221
guidesymcheck> mean and sd:         0.4414121657        0.3774458425 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1094142685        3.5748362302       -3.8999749814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33819 E=    -119.987137830378     steps=   57 RMS= 0.61580E-02 Markov E=    -121.012787889556     t=     2055.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33820 E=    -121.013156854399     steps=   54 RMS= 0.57549E-02 Markov E=    -121.012787889556     t=     2055.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33821 E=    -120.318870184692     steps=  158 RMS= 0.71836E-02 Markov E=    -121.013156854399     t=     2055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33822 E=    -120.100941776751     steps=   62 RMS= 0.62918E-02 Markov E=    -121.013156854399     t=     2055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33823 E=    -120.700054767142     steps=   57 RMS= 0.79195E-02 Markov E=    -121.013156854399     t=     2055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33824 E=    -120.534689170091     steps=  124 RMS= 0.45581E-02 Markov E=    -121.013156854399     t=     2055.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33825 E=    -119.584691833958     steps=  135 RMS= 0.70625E-02 Markov E=    -121.013156854399     t=     2055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33826 E=    -121.012760962173     steps=   63 RMS= 0.59867E-02 Markov E=    -121.013156854399     t=     2055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33827 E=    -120.223958044410     steps=   94 RMS= 0.74876E-02 Markov E=    -121.012760962173     t=     2055.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33828 E=    -120.718131758848     steps=  124 RMS= 0.76812E-02 Markov E=    -121.012760962173     t=     2055.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33829 E=    -119.969998846815     steps=  124 RMS= 0.67146E-02 Markov E=    -121.012760962173     t=     2055.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33830 E=    -120.314263903191     steps=   73 RMS= 0.54746E-02 Markov E=    -121.012760962173     t=     2055.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33831 E=    -120.526831321413     steps=   98 RMS= 0.70717E-02 Markov E=    -121.012760962173     t=     2055.9
guidesymopt> initial guidesym value for identity orientation=    -19.62459623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05234780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52107996     iterations=    11 aa      1.59159        -1.42463        0.109357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42703759     iterations=     6 aa      2.40000       -0.501269       -0.918663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12990676     iterations=    12 aa    -0.115557        -1.01690        -1.63721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67466617     iterations=    15 aa    -0.747789         1.97641         2.12449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76345021     iterations=     8 aa    -0.688722        -2.89175       -0.171094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82083228     iterations=     9 aa      1.08092        0.518783        0.414350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99715484     iterations=     9 aa    -0.481769        0.944751         2.64462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42703759     iterations=    12 aa     0.711247E-01     2.41421        0.838885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08165535     iterations=    10 aa     0.525783        -2.21496        0.419882E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28307751     iterations=     9 aa    -0.663522       -0.573298       -0.569249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69933546     iterations=    11 aa     0.725210         1.51076        -1.85034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99715484     iterations=    14 aa    -0.476763        0.944725         2.63713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76345021     iterations=    17 aa     0.285497        0.120108        -3.08235    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.52107996     iterations=     9 aa      1.93211       -0.972692        0.416358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05234780     iterations=    17 aa    -0.220338        -2.00991        0.769117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42703759     iterations=     8 aa      2.37958       -0.390705E-01   -0.747567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71601849     iterations=    15 aa      1.92079        0.523405         1.41186    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52107996     iterations=    13 aa      2.31072        0.119667        0.978767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99692303     iterations=    11 aa      1.46491       -0.733853       -0.647184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11646959     iterations=    19 aa     0.475709E-01    -1.11032        -1.40502    
guidesymopt> BEST orientation guidesym value     -20.52107996     for aa      1.932111040       -0.9726919853        0.4163582287     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5268313     RMS=    0.7071725142E-02
guidesymcheck> mean and sd:         0.4260518166        0.3033319105 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4502777152        0.3345801971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6890058307        2.3045588744       -3.5230658578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33832 E=    -119.613752211020     steps=  101 RMS= 0.65828E-02 Markov E=    -120.526831321413     t=     2056.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33833 E=    -121.013200781106     steps=   82 RMS= 0.54294E-02 Markov E=    -120.526831321413     t=     2056.1
guidesymopt> initial guidesym value for identity orientation=    -19.78329854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04351395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82885824     iterations=    11 aa      1.81339        0.585743        -1.88152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87872755     iterations=     9 aa      1.49031       -0.844579       -0.786719    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52181441     iterations=    13 aa    -0.757967        0.669468        0.205492    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52181441     iterations=    12 aa    -0.666306        0.758153       -0.252770E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93921198     iterations=     7 aa     -1.50741         1.27097       -0.463236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79944998     iterations=     7 aa     0.358631        0.328774        -2.13625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87937862     iterations=    14 aa     -2.69035       -0.998747        0.127404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44285471     iterations=    18 aa    -0.234494         2.44780        0.936557    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80891417     iterations=    11 aa    -0.714194        -1.86334       -0.200181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44285471     iterations=    27 aa    -0.995419        0.218404        -1.74787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71843714     iterations=    10 aa     -1.23367       -0.786028        -1.73764    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52181441     iterations=     7 aa     0.244972         1.13748        -1.70976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17763506     iterations=    26 aa     0.502059        -2.07634         1.18196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93921198     iterations=     7 aa     -1.14913         1.67810       -0.808253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17763506     iterations=     9 aa     -1.94234       -0.543860       -0.801317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93921198     iterations=     6 aa    -0.108636        -1.54973        -2.18645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82885824     iterations=     8 aa     -2.04453       -0.399510        -1.95831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93885808     iterations=    13 aa     -3.07904       -0.197534       -0.166894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93921198     iterations=     8 aa      1.18690       -0.203584        0.314737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87937862     iterations=    12 aa     0.257391       -0.152686        -1.14028    
guidesymopt> BEST orientation guidesym value     -20.52181441     for aa    -0.7579669501        0.6694675810        0.2054915345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0132008     RMS=    0.5429418532E-02
guidesymcheck> mean and sd:         0.4242875321        0.3021690028 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3447106961        1.3447106961       -3.5052895686
guidesymcheck> mean and sd:         0.4292972597        0.3278499475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33834 E=    -119.858416986484     steps=   74 RMS= 0.53444E-02 Markov E=    -121.013200781106     t=     2056.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33835 E=    -120.845349806184     steps=   71 RMS= 0.67619E-02 Markov E=    -121.013200781106     t=     2056.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33836 E=    -119.788442208992     steps=  111 RMS= 0.79911E-02 Markov E=    -121.013200781106     t=     2056.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33837 E=    -119.000396806726     steps=  128 RMS= 0.65638E-02 Markov E=    -121.013200781106     t=     2056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33838 E=    -121.143790589603     steps=   78 RMS= 0.46593E-02 Markov E=    -121.013200781106     t=     2056.4
guidesymopt> initial guidesym value for identity orientation=    -19.64961542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72080298    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.74733598     iterations=     8 aa     0.950886E-01    0.302794E-01    -1.10089    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.95202077     iterations=     8 aa     -1.99128        0.337753       -0.542721    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35862557     iterations=    15 aa    -0.185054        -2.29133       -0.930371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.54770506     iterations=     6 aa    -0.140615        0.351920        -2.83469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19645150     iterations=    11 aa      1.27652        0.204742        -1.19829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84968647     iterations=    12 aa     0.989336        -1.64490        0.618509    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18595747     iterations=    16 aa    -0.536052        0.637308       -0.845555E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34442319     iterations=    18 aa      1.15206        0.471502         1.99056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19645150     iterations=     9 aa      1.22952        0.316230        -1.03955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10899007     iterations=    11 aa     0.262400         1.44941         1.63849    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.35867094     iterations=     8 aa    -0.459287       -0.754818        0.555708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20476530     iterations=    12 aa      2.61298        -1.41978         1.65453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86440913     iterations=    12 aa    -0.308161E-02     2.01622         2.10375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19735957     iterations=    14 aa    -0.394579       -0.764226        0.225294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15386428     iterations=     8 aa     -1.24082       -0.841460E-01     2.61835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34442319     iterations=    18 aa      1.11002        0.817628         2.40382    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.35862557     iterations=    20 aa     0.344097         1.14264        -1.87709    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.35862557     iterations=     9 aa      1.93453       -0.975610        0.413007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78488459     iterations=    15 aa     0.440915         1.85014       -0.239972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15386428     iterations=    14 aa     0.816980        0.680939        -1.99061    
guidesymopt> BEST orientation guidesym value     -20.35867094     for aa    -0.4592870258       -0.7548181965        0.5557083776     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1437906     RMS=    0.4659343728E-02
guidesymcheck> mean and sd:         0.4514646466        0.3246215503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4333985476        1.4333985476       -3.8285073856
guidesymcheck> mean and sd:         0.4652335845        0.3283728826 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33839 E=    -121.143640494772     steps=   76 RMS= 0.68364E-02 Markov E=    -121.143790589603     t=     2056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33840 E=    -120.143364725823     steps=   68 RMS= 0.55833E-02 Markov E=    -121.143640494772     t=     2056.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33841 E=    -119.706976976655     steps=   74 RMS= 0.76306E-02 Markov E=    -121.143640494772     t=     2056.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33842 E=    -119.832534590122     steps=  119 RMS= 0.78205E-02 Markov E=    -121.143640494772     t=     2056.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33843 E=    -120.177321116328     steps=   85 RMS= 0.78585E-02 Markov E=    -121.143640494772     t=     2056.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33844 E=    -121.003412462835     steps=   73 RMS= 0.64652E-02 Markov E=    -121.143640494772     t=     2056.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33845 E=    -118.928949792689     steps=   85 RMS= 0.69776E-02 Markov E=    -121.143640494772     t=     2056.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33846 E=    -119.438204520729     steps=  122 RMS= 0.71190E-02 Markov E=    -121.143640494772     t=     2056.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33847 E=    -119.777580016829     steps=   90 RMS= 0.72577E-02 Markov E=    -121.143640494772     t=     2056.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33848 E=    -121.002430497032     steps=   67 RMS= 0.74397E-02 Markov E=    -121.143640494772     t=     2056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33849 E=    -120.814423308299     steps=   71 RMS= 0.56310E-02 Markov E=    -121.143640494772     t=     2056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33850 E=    -118.950413651282     steps=  119 RMS= 0.58500E-02 Markov E=    -121.143640494772     t=     2057.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33851 E=    -119.178004742329     steps=  100 RMS= 0.67117E-02 Markov E=    -121.143640494772     t=     2057.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33852 E=    -119.534206629538     steps=  139 RMS= 0.78137E-02 Markov E=    -121.143640494772     t=     2057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33853 E=    -120.293951176937     steps=  105 RMS= 0.76771E-02 Markov E=    -121.143640494772     t=     2057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33854 E=    -121.143711797693     steps=   55 RMS= 0.76276E-02 Markov E=    -121.143640494772     t=     2057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33855 E=    -119.849534489154     steps=  156 RMS= 0.77501E-02 Markov E=    -121.143711797693     t=     2057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33856 E=    -119.783996740897     steps=  136 RMS= 0.69634E-02 Markov E=    -121.143711797693     t=     2057.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33857 E=    -119.173875248392     steps=  158 RMS= 0.73087E-02 Markov E=    -121.143711797693     t=     2057.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33858 E=    -118.975495291921     steps=  129 RMS= 0.67079E-02 Markov E=    -121.143711797693     t=     2057.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33859 E=    -119.278110339956     steps=  117 RMS= 0.60435E-02 Markov E=    -121.143711797693     t=     2057.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33860 E=    -120.209275603415     steps=   65 RMS= 0.69635E-02 Markov E=    -121.143711797693     t=     2057.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33861 E=    -120.213862849645     steps=  147 RMS= 0.72238E-02 Markov E=    -121.143711797693     t=     2057.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33862 E=    -120.111600817852     steps=   83 RMS= 0.67149E-02 Markov E=    -121.143711797693     t=     2057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33863 E=    -120.868910121928     steps=   94 RMS= 0.52893E-02 Markov E=    -121.143711797693     t=     2057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33864 E=    -120.796199398240     steps=   78 RMS= 0.74947E-02 Markov E=    -121.143711797693     t=     2057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33865 E=    -120.797667102485     steps=   89 RMS= 0.61440E-02 Markov E=    -121.143711797693     t=     2057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33866 E=    -119.628308623364     steps=  124 RMS= 0.73571E-02 Markov E=    -121.143711797693     t=     2058.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33867 E=    -120.022868260141     steps=  106 RMS= 0.79941E-02 Markov E=    -121.143711797693     t=     2058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33868 E=    -120.936854185752     steps=   58 RMS= 0.63900E-02 Markov E=    -121.143711797693     t=     2058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33869 E=    -120.479319115313     steps=   60 RMS= 0.76232E-02 Markov E=    -121.143711797693     t=     2058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33870 E=    -121.142818436777     steps=   65 RMS= 0.76955E-02 Markov E=    -121.143711797693     t=     2058.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33871 E=    -120.569563013196     steps=   69 RMS= 0.61503E-02 Markov E=    -121.142818436777     t=     2058.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33872 E=    -121.142828343420     steps=   62 RMS= 0.76409E-02 Markov E=    -121.142818436777     t=     2058.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33873 E=    -121.138139193120     steps=   90 RMS= 0.74546E-02 Markov E=    -121.142828343420     t=     2058.3
guidesymopt> initial guidesym value for identity orientation=    -19.64113213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17300274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60947050     iterations=     6 aa     -2.22845       -0.697120         1.93045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15872901     iterations=     7 aa     0.771853        -1.71858        -1.51625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05929641     iterations=    11 aa      2.81892       -0.903760       -0.495103    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32591660     iterations=     9 aa    -0.651565        0.747274        0.273522E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96028398     iterations=     8 aa     0.703038        -2.59600         1.00654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64404686     iterations=     9 aa      1.34270        0.467453        -1.64829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15872901     iterations=    10 aa     -1.46441       -0.522547        0.739523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78991210     iterations=    13 aa     -2.40501        -1.91896        0.741150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15872901     iterations=    15 aa     0.700446         1.97304         1.92036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92507795     iterations=     9 aa     0.539565E-01     1.53951         1.72009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05929641     iterations=     8 aa    -0.405111       -0.744928E-02    -1.65936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94848586     iterations=     9 aa     0.455439        -2.09851         1.02621    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.32591660     iterations=    12 aa      2.11357         1.74873         1.48298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15794417     iterations=    12 aa     0.613922        0.793508        0.117052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94932099     iterations=     9 aa    -0.395202        0.938090         1.59309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55356843     iterations=     7 aa    -0.240909        0.910093        -2.16004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70566110     iterations=     9 aa     -2.85453       -0.801731E-01   -0.648006E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46621828     iterations=    18 aa     0.255198         2.36662        0.753052    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.54959929     iterations=    12 aa     -1.99252         1.71175         1.67544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32591660     iterations=    22 aa     -1.07588        0.118011         1.35837    
guidesymopt> BEST orientation guidesym value     -20.54959929     for aa     -1.992521506         1.711754501         1.675441907     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1381392     RMS=    0.7454553883E-02
guidesymcheck> mean and sd:         0.4996594151        0.4563556571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.1067979671        2.1067979671       -3.8194905413
guidesymcheck> mean and sd:         0.4827740146        0.4262463152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33874 E=    -119.908472648033     steps=  116 RMS= 0.69433E-02 Markov E=    -121.138139193120     t=     2058.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33875 E=    -119.943522546434     steps=   70 RMS= 0.59038E-02 Markov E=    -121.138139193120     t=     2058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33876 E=    -120.587218121945     steps=   61 RMS= 0.78705E-02 Markov E=    -121.138139193120     t=     2058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33877 E=    -119.038643864319     steps=   95 RMS= 0.62485E-02 Markov E=    -121.138139193120     t=     2058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33878 E=    -120.363164654957     steps=   88 RMS= 0.62225E-02 Markov E=    -121.138139193120     t=     2058.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33879 E=    -121.142933837840     steps=   65 RMS= 0.73925E-02 Markov E=    -121.138139193120     t=     2058.6
guidesymopt> initial guidesym value for identity orientation=    -19.73543394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14664079    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53060906     iterations=    15 aa      1.95259        0.960507       -0.397998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83117635     iterations=    15 aa     0.558428        0.207523E-01     1.90649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33860721     iterations=    13 aa    -0.848125        0.509232        0.575406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33860721     iterations=    15 aa     -1.14678       -0.721393         2.52697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14101752     iterations=    21 aa      1.67832         2.06509        -1.52769    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53060906     iterations=    10 aa      1.96412        -1.96136        -1.50284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94997483     iterations=    20 aa     -1.15522         2.94064        -1.25324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71892065     iterations=    12 aa     -2.38677        -1.56809        0.254207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33860721     iterations=    12 aa      1.77058        -1.27089        0.264709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14101752     iterations=    12 aa    -0.173049        -1.19513        -1.71704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65374982     iterations=    11 aa     0.252078        -1.39673       -0.342693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83117635     iterations=    18 aa     -2.78532       -0.838149        0.664678    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53060906     iterations=    15 aa    -0.873537       -0.497213       -0.520554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76566787     iterations=    10 aa     -1.24406         1.10735       -0.448160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07237125     iterations=    19 aa     0.693682        -1.71851        0.407033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07237125     iterations=    11 aa      1.75380        0.392699        -2.32631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18201217     iterations=     8 aa    -0.590321         1.71724        -1.72513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09810484     iterations=    10 aa      2.86722       -0.581397       -0.474894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98299130     iterations=     8 aa    -0.755459         1.54788         1.15583    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53060906     iterations=    26 aa     0.504905         2.15741        0.616017    
guidesymopt> BEST orientation guidesym value     -20.53060906     for aa    -0.8735370449       -0.4972126133       -0.5205544380     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1429338     RMS=    0.7392495851E-02
guidesymcheck> mean and sd:         0.4541449548        0.3521770050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6181523470        1.6181523470       -3.7226122428
guidesymcheck> mean and sd:         0.4613653205        0.3695484268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.2046589607        3.4573906821       -3.8258388100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33880 E=    -120.329779534954     steps=   63 RMS= 0.69652E-02 Markov E=    -121.142933837840     t=     2058.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33881 E=    -120.398335139113     steps=   54 RMS= 0.76315E-02 Markov E=    -121.142933837840     t=     2058.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33882 E=    -120.173031997140     steps=   82 RMS= 0.65695E-02 Markov E=    -121.142933837840     t=     2058.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33883 E=    -121.143864882829     steps=   60 RMS= 0.44178E-02 Markov E=    -121.142933837840     t=     2058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33884 E=    -121.143295970492     steps=   49 RMS= 0.77861E-02 Markov E=    -121.143864882829     t=     2058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33885 E=    -119.674314244198     steps=  120 RMS= 0.72664E-02 Markov E=    -121.143295970492     t=     2058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33886 E=    -121.142746518950     steps=   51 RMS= 0.77163E-02 Markov E=    -121.143295970492     t=     2058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33887 E=    -120.839426320474     steps=   70 RMS= 0.61085E-02 Markov E=    -121.142746518950     t=     2059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33888 E=    -119.247777685081     steps=  105 RMS= 0.57235E-02 Markov E=    -121.142746518950     t=     2059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33889 E=    -120.937573106284     steps=   61 RMS= 0.57229E-02 Markov E=    -121.142746518950     t=     2059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33890 E=    -119.234863141893     steps=   94 RMS= 0.71587E-02 Markov E=    -121.142746518950     t=     2059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33891 E=    -120.223563019072     steps=  134 RMS= 0.67543E-02 Markov E=    -121.142746518950     t=     2059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33892 E=    -119.973789966211     steps=   72 RMS= 0.68212E-02 Markov E=    -121.142746518950     t=     2059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33893 E=    -121.142949987754     steps=   98 RMS= 0.68903E-02 Markov E=    -121.142746518950     t=     2059.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33894 E=    -120.847243365295     steps=  131 RMS= 0.70327E-02 Markov E=    -121.142949987754     t=     2059.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33895 E=    -120.010021820239     steps=   97 RMS= 0.63833E-02 Markov E=    -121.142949987754     t=     2059.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33896 E=    -121.143392247435     steps=  110 RMS= 0.76374E-02 Markov E=    -121.142949987754     t=     2059.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33897 E=    -119.899016510020     steps=  154 RMS= 0.67548E-02 Markov E=    -121.143392247435     t=     2059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33898 E=    -120.936910564834     steps=   52 RMS= 0.77391E-02 Markov E=    -121.143392247435     t=     2059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33899 E=    -119.453314560439     steps=  141 RMS= 0.39939E-02 Markov E=    -121.143392247435     t=     2059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33900 E=    -119.952218267012     steps=   72 RMS= 0.69865E-02 Markov E=    -121.143392247435     t=     2059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33901 E=    -120.761880468155     steps=   98 RMS= 0.66181E-02 Markov E=    -121.143392247435     t=     2059.8
guidesymopt> initial guidesym value for identity orientation=    -19.72816670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87827501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81482401     iterations=    14 aa     0.738998         1.57083       -0.219933    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00379941     iterations=    11 aa     -1.26059        -2.05463        -1.51683    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.00379941     iterations=    11 aa     -1.31651       -0.157075         1.63933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81847609     iterations=    18 aa      1.31088         1.05537         1.57362    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.06796618     iterations=    12 aa      2.37197         1.74942        -1.54998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87827501     iterations=    15 aa    -0.179516E-01   -0.152639        -2.23226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87827501     iterations=     9 aa      2.54060         1.91135       -0.184494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93290113     iterations=    10 aa    -0.999415       -0.118639         1.71323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71470513     iterations=    16 aa      1.79841        0.136892        -1.35586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01736982     iterations=    12 aa    -0.815781E-01    -2.27593        0.858497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.48337235     iterations=    14 aa      1.08577        0.139090        0.281734    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.06796618     iterations=     9 aa     -1.93902        0.980271        0.307541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80517647     iterations=    13 aa    -0.473513        -3.32567        0.544375E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.06796618     iterations=    11 aa    -0.554155        -1.16083        -2.29722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69476183     iterations=     9 aa    -0.582450        0.678699        -2.32233    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49091197     iterations=    13 aa    -0.191907        -1.01300         1.13038    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49091197     iterations=    10 aa     0.737818        -1.11153         2.48721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69476183     iterations=    11 aa      2.47816       -0.214618       -0.389679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94323567     iterations=    11 aa    -0.617890        0.787291       -0.647292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80517647     iterations=     6 aa    -0.505550         2.87973        0.541883E-01
guidesymopt> BEST orientation guidesym value     -20.49091197     for aa    -0.1919065321        -1.012995924         1.130384309     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7618805     RMS=    0.6618057101E-02
guidesymcheck> mean and sd:         0.4263625456        0.3123990926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6107510812        1.6107510812       -3.6040104968
guidesymcheck> mean and sd:         0.4466074312        0.3797066563 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5891573631        2.2759436650       -3.6375031339
      29        2.0925626992        3.7033137805       -3.6040104968
guidesymcheck> suggest replacing atom       29 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33902 E=     -119.8209793345 steps=  119 RMS= 0.60400E-02                               t=     2059.9
guidesymcheck> suggest replacing atom       24 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33903 E=     -119.7966097494 steps=  127 RMS= 0.68413E-02                               t=     2059.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33904 E=    -120.150944841482     steps=   87 RMS= 0.52294E-02 Markov E=    -120.761880468155     t=     2060.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33905 E=    -119.493063527232     steps=  121 RMS= 0.73297E-02 Markov E=    -120.761880468155     t=     2060.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33906 E=    -120.061666839618     steps=   93 RMS= 0.67421E-02 Markov E=    -120.761880468155     t=     2060.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33907 E=    -120.625752507638     steps=   72 RMS= 0.76435E-02 Markov E=    -120.761880468155     t=     2060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33908 E=    -120.150433117367     steps=  135 RMS= 0.72656E-02 Markov E=    -120.761880468155     t=     2060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33909 E=    -119.686528507136     steps=  196 RMS= 0.74655E-02 Markov E=    -120.761880468155     t=     2060.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33910 E=    -120.760403510521     steps=   61 RMS= 0.79566E-02 Markov E=    -120.761880468155     t=     2060.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33911 E=    -118.634445768235     steps=  125 RMS= 0.73202E-02 Markov E=    -120.760403510521     t=     2060.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33912 E=    -119.407879136563     steps=  139 RMS= 0.55302E-02 Markov E=    -120.760403510521     t=     2060.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33913 E=    -120.281464333650     steps=   76 RMS= 0.71392E-02 Markov E=    -120.760403510521     t=     2060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33914 E=    -119.680641860205     steps=   81 RMS= 0.67648E-02 Markov E=    -120.760403510521     t=     2060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33915 E=    -119.755467663526     steps=   63 RMS= 0.69649E-02 Markov E=    -120.760403510521     t=     2060.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33916 E=    -119.879819656419     steps=  171 RMS= 0.70554E-02 Markov E=    -120.760403510521     t=     2060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33917 E=    -119.850220381586     steps=   80 RMS= 0.79211E-02 Markov E=    -120.760403510521     t=     2060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33918 E=    -120.253562646578     steps=  104 RMS= 0.74318E-02 Markov E=    -120.760403510521     t=     2060.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33919 E=    -120.749619713643     steps=  149 RMS= 0.76138E-02 Markov E=    -120.760403510521     t=     2060.9
guidesymopt> initial guidesym value for identity orientation=    -19.86119605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39328776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02936043     iterations=    13 aa    -0.604582       -0.830220         2.91908    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39328776     iterations=    10 aa    -0.802557        0.891446         2.54605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76332153     iterations=    14 aa    -0.121633       -0.738195       -0.109115E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02936043     iterations=     6 aa    -0.431029        0.532975       -0.550392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95291219     iterations=     8 aa     0.863497         1.48924         1.16031    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39155681     iterations=    15 aa     -1.19956        0.635556        -2.28239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95291219     iterations=     7 aa     -1.07821        -1.20587        0.869278    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39155681     iterations=    13 aa     0.325094        -1.18700         1.85214    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39155681     iterations=    29 aa    -0.378730       -0.995401        0.733381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82198052     iterations=    10 aa     -1.58415         1.00281       -0.740873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01205897     iterations=    16 aa      2.36119        -1.61408        0.188856E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07853192     iterations=    11 aa     0.627666        -2.17997       -0.809448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82105958     iterations=     7 aa     0.204611         1.35547        0.406420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86275207     iterations=     5 aa    -0.772535E-01    0.489391        0.426699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82105958     iterations=     5 aa      1.81863       -0.676032        -2.39957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81365587     iterations=     8 aa      1.00446        0.864407E-01     2.27106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96664463     iterations=    27 aa      1.69768       -0.547017       -0.704119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76938678     iterations=     8 aa      1.52799         1.33730        -1.79328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76332153     iterations=     6 aa     -2.51571         1.13159         1.04503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86275207     iterations=    14 aa     0.138889        0.475774       -0.436559    
guidesymopt> BEST orientation guidesym value     -20.39328776     for aa     0.7590723661        0.4589194686       -0.6914608849     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7496197     RMS=    0.7613756611E-02
guidesymcheck> mean and sd:         0.4809170534        0.3774486473 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5077088583        0.4875371520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.3733840994        3.8582065468       -3.0343358792
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33920 E=    -120.314692025185     steps=  102 RMS= 0.65601E-02 Markov E=    -120.749619713643     t=     2061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33921 E=    -120.815103048539     steps=   92 RMS= 0.65877E-02 Markov E=    -120.749619713643     t=     2061.1
guidesymopt> initial guidesym value for identity orientation=    -19.71014492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52482249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19332590     iterations=    17 aa    -0.178667         1.08101        -1.53418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19332590     iterations=     8 aa      2.21010        0.838643         1.00781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08304632     iterations=     8 aa    -0.669494       -0.886586         2.81303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08243680     iterations=     8 aa      1.60016         1.01702        -1.42543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79406744     iterations=     8 aa    -0.546440       -0.839659        -1.71788    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19332590     iterations=    17 aa      1.62317        -1.43759       -0.184028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98072829     iterations=    15 aa     -1.23731        -1.07821         1.19535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97344895     iterations=     7 aa      1.89040        0.480410         2.10962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08243680     iterations=     9 aa      1.77834       -0.574321         1.97788    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52482249     iterations=    10 aa    -0.423827       -0.899160        0.784417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86587090     iterations=    14 aa    -0.233644        -2.23562         1.39422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14002489     iterations=    15 aa    -0.814532        -2.17239        -1.24891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90490237     iterations=    10 aa    -0.398765       -0.888885         2.45519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93233773     iterations=    11 aa    -0.601033         1.79203        -1.51849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89010473     iterations=     9 aa    -0.737327        0.754952         2.31443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10854431     iterations=    23 aa      1.05745         1.93693        -1.50177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93395797     iterations=    19 aa    -0.114457        0.869149       -0.188330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01591878     iterations=    13 aa    -0.652929         3.12961       -0.169622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84830808     iterations=    11 aa     0.376371        -1.22563        -1.82126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10854431     iterations=    16 aa      1.30028       -0.367969         1.07284    
guidesymopt> BEST orientation guidesym value     -20.52482249     for aa    -0.4238272502       -0.8991602829        0.7844165160     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8151030     RMS=    0.6587681752E-02
guidesymcheck> mean and sd:         0.4192713572        0.3159146831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.3726495373        1.3726495373       -3.6773392445
guidesymcheck> mean and sd:         0.4308059909        0.3476017186 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4977364625        1.6621720853       -3.4429910488
      29        1.5893625239        2.1646104920       -3.4663901919
guidesymcheck> suggest replacing atom       29 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33922 E=     -119.7204126434 steps=   81 RMS= 0.66896E-02                               t=     2061.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33923 E=     -119.7972944402 steps=  174 RMS= 0.59642E-02                               t=     2061.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33924 E=    -120.045745370416     steps=  100 RMS= 0.63432E-02 Markov E=    -120.815103048539     t=     2061.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33925 E=    -120.054235112640     steps=   75 RMS= 0.74026E-02 Markov E=    -120.815103048539     t=     2061.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33926 E=    -120.048137853678     steps=  104 RMS= 0.70389E-02 Markov E=    -120.815103048539     t=     2061.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33927 E=    -119.147941554216     steps=  124 RMS= 0.73144E-02 Markov E=    -120.815103048539     t=     2061.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33928 E=    -120.951854504091     steps=   89 RMS= 0.70294E-02 Markov E=    -120.815103048539     t=     2061.5
guidesymopt> initial guidesym value for identity orientation=    -19.46855368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90066387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74067889     iterations=    30 aa    -0.105653        -1.44677       -0.932581E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58059200     iterations=    12 aa     -1.08420         2.32304        0.531807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74777815     iterations=     7 aa    -0.543431        -2.30574        0.268176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73884413     iterations=     7 aa     -1.12371       -0.789917        -1.46030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.91164824     iterations=    16 aa     0.812391         1.12042         2.85189    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.91164824     iterations=    12 aa    -0.262965         2.37530       -0.845768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90066387     iterations=    17 aa     -2.09563         1.87093       -0.827910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90169193     iterations=     9 aa     -2.00157        0.150506        0.986015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49839155     iterations=    10 aa     -1.13161       -0.962665       -0.574142    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33587226     iterations=    16 aa      1.97506        0.900954       -0.376801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75059755     iterations=    12 aa     -2.02795        -1.34671         2.19315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74067889     iterations=    12 aa     0.475285        -1.39579        0.561492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.55340359     iterations=    11 aa     -1.28155         2.66069        0.453849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89307940     iterations=    15 aa     -1.06411       -0.559760         1.90344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73884413     iterations=     6 aa      1.74418       -0.280104         2.49445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91164824     iterations=     7 aa     -1.75093         1.39433       -0.319069E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88496664     iterations=    13 aa     0.612581        -1.12904       -0.187999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84843257     iterations=     8 aa     0.537221         1.19237        -2.05615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71247902     iterations=    13 aa     0.103343         2.26611         2.22023    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.33587226     iterations=    11 aa      1.27812        -1.01767         2.97746    
guidesymopt> BEST orientation guidesym value     -20.33587226     for aa      1.975061400        0.9009537877       -0.3768007997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9518545     RMS=    0.7029385174E-02
guidesymcheck> mean and sd:         0.4331455733        0.3155631247 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4408534936        0.3286531738 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33929 E=    -120.954144150176     steps=   62 RMS= 0.70251E-02 Markov E=    -120.951854504091     t=     2061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33930 E=    -120.324980907134     steps=  130 RMS= 0.78294E-02 Markov E=    -120.954144150176     t=     2061.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33931 E=    -120.720530218092     steps=   92 RMS= 0.65842E-02 Markov E=    -120.954144150176     t=     2061.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33932 E=    -120.420492748614     steps=   63 RMS= 0.78867E-02 Markov E=    -120.954144150176     t=     2061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33933 E=    -118.698679627518     steps=  145 RMS= 0.69202E-02 Markov E=    -120.954144150176     t=     2061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33934 E=    -119.268532657848     steps=  105 RMS= 0.71890E-02 Markov E=    -120.954144150176     t=     2061.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33935 E=    -119.245623530370     steps=  100 RMS= 0.74845E-02 Markov E=    -120.954144150176     t=     2062.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33936 E=    -119.881236983211     steps=  130 RMS= 0.62189E-02 Markov E=    -120.954144150176     t=     2062.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33937 E=    -119.437389885201     steps=  106 RMS= 0.57435E-02 Markov E=    -120.954144150176     t=     2062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33938 E=    -120.681193262522     steps=   61 RMS= 0.63722E-02 Markov E=    -120.954144150176     t=     2062.1
guidesymopt> initial guidesym value for identity orientation=    -19.51766915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32846491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83136288     iterations=    13 aa    -0.493728         1.07057        0.407837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32846491     iterations=    15 aa      2.35647       -0.121948       -0.854494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79268434     iterations=    13 aa     -1.05840         1.15681        -1.19851    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32846491     iterations=     9 aa     0.598733         2.19962        0.599272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61671595     iterations=     8 aa     0.984432        -1.11078        -2.10146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83496675     iterations=     9 aa     -3.31292        0.365966        0.447901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79037242     iterations=    11 aa      1.33561        0.733485         2.01101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68225648     iterations=    16 aa     0.403930        -1.44261        0.992151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62249068     iterations=    15 aa     -2.11160        0.109393        0.588101E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50208600     iterations=    10 aa    -0.291056         1.69503       -0.933125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83136288     iterations=    10 aa      1.03980        -1.70820        0.448615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75504792     iterations=    12 aa    -0.573740        -1.10466       -0.633203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69081723     iterations=     8 aa     -1.30262        -1.94621       -0.142821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04520194     iterations=    19 aa     0.642074        0.882766        -2.73279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66553660     iterations=     7 aa    -0.283112       -0.524658        -2.32758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68225648     iterations=     9 aa    -0.212575        -1.41211        0.303574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62249068     iterations=    12 aa     0.284330         2.72361        -1.54565    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.32846491     iterations=    12 aa    -0.605274       -0.709186        0.204465    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62249068     iterations=    10 aa     0.539684         1.20723         2.22437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06985912     iterations=     9 aa      1.04085        -1.77980       -0.268372    
guidesymopt> BEST orientation guidesym value     -20.32846491     for aa     0.5987331757         2.199622105        0.5992723401     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6811933     RMS=    0.6372195796E-02
guidesymcheck> mean and sd:         0.4320093230        0.3013800424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.3544575024        1.3544575024       -3.5523973554
guidesymcheck> mean and sd:         0.4470393339        0.3370601498 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.4921120905        2.5660003200       -3.7121598152
      47        1.5412273262        2.4511259962       -3.7270917529
guidesymcheck> suggest replacing atom       47 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33939 E=     -119.8544263695 steps=  170 RMS= 0.62689E-02                               t=     2062.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33940 E=     -120.7944664123 steps=   93 RMS= 0.59559E-02                               t=     2062.3
guidesymcheck> new minimum improves the energy from     -120.6811933     to     -120.7944664    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33941 E=    -119.074885910631     steps=   98 RMS= 0.61748E-02 Markov E=    -120.794466412259     t=     2062.3
guidesymopt> initial guidesym value for identity orientation=    -19.38861390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15274557    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34624484     iterations=    10 aa      2.12999        0.237005       -0.857101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23724372     iterations=     7 aa     0.458578E-01     2.37884        0.814885    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74127703     iterations=     8 aa    -0.821936         1.41465        0.965970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23724372     iterations=    11 aa    -0.939641       -0.164341        -1.10056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84520578     iterations=    10 aa     0.843994         2.23379        -1.24581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83385014     iterations=    12 aa     0.315652       -0.625163         2.36965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85545234     iterations=    14 aa     -1.23698        0.814133       -0.653672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80623749     iterations=    18 aa     -2.30400       -0.979630        -1.58769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.48755619     iterations=    11 aa     -2.84305       -0.407670        0.549799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68819429     iterations=    13 aa    -0.205872E-01     1.75174         1.77311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85545234     iterations=    13 aa      1.64514       -0.407855       -0.922823E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15274557     iterations=    14 aa      1.53467        -1.42136        0.924796E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23724372     iterations=    26 aa     0.658324         2.20241        0.547641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23724372     iterations=     9 aa     0.363831        -1.05308         2.08765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80623749     iterations=    11 aa      1.13175        0.846852        -2.02148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92771262     iterations=    16 aa      1.54357        0.757323E-01    0.132735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82716706     iterations=     9 aa     0.133947       -0.464154         2.06738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90045995     iterations=    12 aa    -0.906939         1.20166         2.71630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23724372     iterations=     8 aa      2.23595        -1.44065        -1.25366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15274557     iterations=     6 aa      1.42364        -1.53073        0.212889E-02
guidesymopt> BEST orientation guidesym value     -20.34624484     for aa      2.129987374        0.2370049246       -0.8571008625     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7944664     RMS=    0.6174837010E-02
guidesymcheck> mean and sd:         0.4805193969        0.3908015208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7789048822        1.7789048822       -3.8158535982
guidesymcheck> mean and sd:         0.4708658090        0.3979122408 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7784235840        2.9113318187       -3.8545822359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33942 E=    -119.637879472673     steps=   81 RMS= 0.79462E-02 Markov E=    -120.794466412259     t=     2062.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33943 E=    -120.187569027753     steps=  120 RMS= 0.73126E-02 Markov E=    -120.794466412259     t=     2062.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33944 E=    -119.923834088805     steps=   91 RMS= 0.54642E-02 Markov E=    -120.794466412259     t=     2062.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33945 E=    -120.226446334871     steps=   90 RMS= 0.62544E-02 Markov E=    -120.794466412259     t=     2062.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33946 E=    -119.712524402851     steps=  159 RMS= 0.72614E-02 Markov E=    -120.794466412259     t=     2062.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33947 E=    -120.357559821455     steps=  123 RMS= 0.64950E-02 Markov E=    -120.794466412259     t=     2062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33948 E=    -120.863809403114     steps=  121 RMS= 0.74035E-02 Markov E=    -120.794466412259     t=     2062.9
guidesymopt> initial guidesym value for identity orientation=    -20.09299718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76652349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45585288     iterations=    15 aa      1.45480         2.32073        -1.31764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68392970     iterations=    12 aa    -0.622095        0.722790       -0.545353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20543547     iterations=    11 aa     0.691277        0.678756E-02    -2.78843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26620100     iterations=    10 aa     0.186111        0.159124         2.41897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20543547     iterations=    18 aa     0.297627E-01    0.481005        0.130951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40293493     iterations=    10 aa      2.13335        0.974139       -0.454786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25632221     iterations=     8 aa     -1.12724        -1.73145         1.33251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45319761     iterations=     7 aa     0.389199         1.24407       -0.757580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45319761     iterations=     8 aa      2.23349       -0.410164         1.58281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20543547     iterations=     9 aa    -0.400158        0.387766         1.81866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19539382     iterations=    17 aa     0.518088E-01    -1.53391        0.249598E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20933301     iterations=     8 aa     -1.42992         1.39627         1.10999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68392970     iterations=    22 aa      1.38401         1.10172        -3.28788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29044282     iterations=    11 aa     0.684703         1.93626        0.903852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40958264     iterations=    11 aa     0.890461       -0.462437        0.599526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68392970     iterations=     8 aa    -0.149711         1.04919        -1.58511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20543547     iterations=     8 aa    -0.473680        0.344231         2.09287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40958264     iterations=    14 aa      1.10035        0.270072E-01     1.51129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45914851     iterations=    12 aa     0.697683        0.359929       -0.912640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20933301     iterations=     8 aa     0.677662        -1.17867        0.919628    
guidesymopt> BEST orientation guidesym value     -20.76652349     for aa     -1.333444820        0.4103362222        -1.992628014     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8638094     RMS=    0.7403527907E-02
guidesymcheck> mean and sd:         0.4542561087        0.3801103344 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.7343342638        1.7343342638       -3.8085923026
       4        1.7758054036        1.7758054036       -3.6208955834
guidesymcheck> suggest replacing atom        4 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33949 E=     -120.2437726158 steps=   85 RMS= 0.61824E-02                               t=     2062.9
guidesymcheck> suggest replacing atom        6 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      33950 E=     -121.1966844432 steps=  176 RMS= 0.60891E-02                               t=     2063.0
guidesymcheck> mean and sd:         0.4780828430        0.3864986378 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.8638094     to     -121.1966844    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33951 E=    -121.217049046073     steps=   53 RMS= 0.64856E-02 Markov E=    -121.196684443242     t=     2063.1
guidesymopt> initial guidesym value for identity orientation=    -20.19908627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37815710    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38244728     iterations=     9 aa      1.20064        0.424269       -0.821674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04800581     iterations=     7 aa    -0.458269         2.93125        0.416341    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72488749     iterations=    15 aa    -0.594271        0.788635       -0.543265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32011789     iterations=    13 aa    -0.126545E-01   -0.166951        -2.29664    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75605012     iterations=     8 aa    -0.574914       -0.945500        0.342767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72488749     iterations=    10 aa      1.08208        -1.92637       -0.487392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35704881     iterations=    23 aa     -2.17319       -0.417307        0.729271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94367900     iterations=    12 aa     -1.33705       -0.667653       -0.714277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94367900     iterations=    11 aa     0.521097        -1.58832         1.56612    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75605012     iterations=     8 aa     -1.70046         1.94167         1.57288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72488749     iterations=    20 aa    -0.998468        0.150902        0.879449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26473143     iterations=     8 aa      1.40367         1.37162       -0.834119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26346806     iterations=    14 aa      1.07797        -1.54337        0.699300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72488749     iterations=     9 aa      1.88517        -1.07530        0.127330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45579147     iterations=    13 aa     -1.46620        -2.65123         1.57221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44161732     iterations=     9 aa     -2.37845        -1.01262         1.29581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16185846     iterations=     8 aa     -2.31976         1.55953         1.17868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16414924     iterations=    12 aa     0.968538        -1.89978        -1.99087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25671387     iterations=    16 aa     -1.38117         2.26831        0.851438E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08133794     iterations=     9 aa     0.485253        0.557233        0.825600    
guidesymopt> BEST orientation guidesym value     -20.75605012     for aa     -1.700460667         1.941674206         1.572880729     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2170490     RMS=    0.6485623666E-02
guidesymcheck> mean and sd:         0.4879776796        0.3893370752 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4649833529        0.3622475080 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33952 E=    -121.216500453500     steps=   68 RMS= 0.64785E-02 Markov E=    -121.217049046073     t=     2063.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33953 E=    -119.976801119730     steps=  123 RMS= 0.72665E-02 Markov E=    -121.216500453500     t=     2063.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33954 E=    -121.118038639589     steps=   59 RMS= 0.58059E-02 Markov E=    -121.216500453500     t=     2063.2
guidesymopt> initial guidesym value for identity orientation=    -20.29669013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71712126    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43568269     iterations=    20 aa    -0.938741         2.21124        -1.15385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53916742     iterations=    12 aa     0.378506        -1.55676        -2.08280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37374601     iterations=     7 aa     0.164560       -0.400909       -0.303482E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42462829     iterations=     9 aa     -1.35148       -0.871238         2.33078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52967073     iterations=     9 aa     -1.41893         1.40930         1.08379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19790705     iterations=     7 aa    -0.355927        0.603072         1.98358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43568269     iterations=    13 aa    -0.857515        -2.42756         1.38070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59515933     iterations=    10 aa      2.34380        0.460581         2.43189    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91796256     iterations=     8 aa      1.29995         1.58373        0.816672E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54045643     iterations=     7 aa    -0.136589         1.32244         1.42684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62720368     iterations=     7 aa    -0.388741        -1.36285        -2.56765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43568269     iterations=     8 aa     -1.29589        -2.06143         1.20672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60591241     iterations=    20 aa    -0.777322         1.15087         2.55179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60591241     iterations=    13 aa     0.479032        0.886903        0.635892    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91796256     iterations=    12 aa      1.56959         1.32047       -0.147687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71712126     iterations=    15 aa     -1.19316       -0.965348        -2.86819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59515933     iterations=    11 aa     0.964599        -1.30416        0.988696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60591241     iterations=    11 aa     0.159557         1.05473         1.26241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62720368     iterations=     8 aa     -1.02628         2.00545       -0.796132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85787935     iterations=     9 aa     -1.02340        0.194979        0.732015    
guidesymopt> BEST orientation guidesym value     -20.91796256     for aa      1.569593231         1.320473926       -0.1476866691     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1180386     RMS=    0.5805924086E-02
guidesymcheck> mean and sd:         0.4747760910        0.3969411722 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4341573329        0.3279062458 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33955 E=    -121.117462815216     steps=   76 RMS= 0.69907E-02 Markov E=    -121.118038639589     t=     2063.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33956 E=    -121.118216944276     steps=   58 RMS= 0.58558E-02 Markov E=    -121.117462815216     t=     2063.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33957 E=    -121.117438086210     steps=   56 RMS= 0.74224E-02 Markov E=    -121.118216944276     t=     2063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33958 E=    -121.117934748131     steps=   53 RMS= 0.63487E-02 Markov E=    -121.117438086210     t=     2063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33959 E=    -119.902047632264     steps=   89 RMS= 0.78671E-02 Markov E=    -121.117934748131     t=     2063.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33960 E=    -118.856441725100     steps=  138 RMS= 0.79336E-02 Markov E=    -121.117934748131     t=     2063.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33961 E=    -120.307185901496     steps=  174 RMS= 0.67769E-02 Markov E=    -121.117934748131     t=     2063.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33962 E=    -120.555743588540     steps=  111 RMS= 0.71027E-02 Markov E=    -121.117934748131     t=     2063.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33963 E=    -120.697064961162     steps=   54 RMS= 0.63470E-02 Markov E=    -121.117934748131     t=     2063.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33964 E=    -121.118275448252     steps=   67 RMS= 0.55169E-02 Markov E=    -121.117934748131     t=     2063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33965 E=    -121.117912356959     steps=   56 RMS= 0.69741E-02 Markov E=    -121.118275448252     t=     2063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33966 E=    -121.118312976758     steps=   90 RMS= 0.52339E-02 Markov E=    -121.117912356959     t=     2063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33967 E=    -120.204035509992     steps=  119 RMS= 0.52425E-02 Markov E=    -121.118312976758     t=     2063.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33968 E=    -121.117784882578     steps=   76 RMS= 0.64631E-02 Markov E=    -121.118312976758     t=     2064.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33969 E=    -120.424935003379     steps=   74 RMS= 0.78506E-02 Markov E=    -121.117784882578     t=     2064.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33970 E=    -120.736847781031     steps=   83 RMS= 0.78976E-02 Markov E=    -121.117784882578     t=     2064.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33971 E=    -121.117656844940     steps=  104 RMS= 0.56865E-02 Markov E=    -121.117784882578     t=     2064.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33972 E=    -120.960922603808     steps=   81 RMS= 0.59761E-02 Markov E=    -121.117656844940     t=     2064.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33973 E=    -119.368419477067     steps=   77 RMS= 0.55928E-02 Markov E=    -121.117656844940     t=     2064.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33974 E=    -121.117797204070     steps=   70 RMS= 0.61884E-02 Markov E=    -121.117656844940     t=     2064.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33975 E=    -121.118380774142     steps=   98 RMS= 0.61025E-02 Markov E=    -121.117797204070     t=     2064.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33976 E=    -120.509657942925     steps=   76 RMS= 0.74661E-02 Markov E=    -121.118380774142     t=     2064.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33977 E=    -121.117987202499     steps=   71 RMS= 0.78785E-02 Markov E=    -121.118380774142     t=     2064.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33978 E=    -119.652900732997     steps=  137 RMS= 0.69743E-02 Markov E=    -121.117987202499     t=     2064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33979 E=    -120.226533609976     steps=  101 RMS= 0.67668E-02 Markov E=    -121.117987202499     t=     2064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33980 E=    -121.118159889550     steps=  111 RMS= 0.61090E-02 Markov E=    -121.117987202499     t=     2064.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33981 E=    -120.225249330204     steps=   67 RMS= 0.71409E-02 Markov E=    -121.118159889550     t=     2064.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33982 E=    -120.033378038355     steps=  106 RMS= 0.71934E-02 Markov E=    -121.118159889550     t=     2064.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33983 E=    -121.116201471576     steps=   55 RMS= 0.78731E-02 Markov E=    -121.118159889550     t=     2064.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33984 E=    -120.877298173852     steps=   57 RMS= 0.57579E-02 Markov E=    -121.116201471576     t=     2064.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33985 E=    -120.405877311940     steps=   69 RMS= 0.60949E-02 Markov E=    -121.116201471576     t=     2064.8
guidesymopt> initial guidesym value for identity orientation=    -20.26434289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68760130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36708405     iterations=    13 aa    -0.312344E-01    -3.06443        0.392756E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36708405     iterations=    11 aa     -2.21967         2.29577       -0.893154E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68760130     iterations=    25 aa    -0.260228         1.04671        -1.20805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60807311     iterations=    11 aa      2.23401        -1.75148         1.49011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07302629     iterations=     8 aa     -1.18781       -0.670241        -2.08244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36708405     iterations=     9 aa     -1.26731         2.94983       -0.537383E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18936547     iterations=    18 aa    -0.507163        0.455812         2.36092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25030828     iterations=    24 aa     -2.12231        -1.58700       -0.784443E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68760130     iterations=    13 aa      2.26242        0.292140        0.893076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47500736     iterations=    14 aa     0.865486E-01   -0.948523        -1.01317    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68760130     iterations=    21 aa    -0.968948        0.331211        0.608645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08270965     iterations=     7 aa     -2.53146        0.690441         1.09304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36708405     iterations=    14 aa    -0.312216E-01    0.732907E-01    0.891874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18324032     iterations=     8 aa     -1.17730       -0.785708E-01     2.57821    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87732717     iterations=    11 aa      2.27233       -0.375329        -1.12627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47500736     iterations=    16 aa    -0.642262         2.16712       -0.377455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60807311     iterations=    12 aa     -2.22717       -0.430677       -0.718150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47500736     iterations=    22 aa     -2.20424        0.720594        0.655803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08270965     iterations=    11 aa     -2.13947         1.27597        0.890643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68760130     iterations=    14 aa    -0.774977        0.642370       -0.537251E-01
guidesymopt> BEST orientation guidesym value     -20.87732717     for aa      2.272332169       -0.3753291057        -1.126266279     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4058773     RMS=    0.6094931105E-02
guidesymcheck> mean and sd:         0.4614562451        0.3626769335 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4356549252        0.3243208722 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33986 E=    -119.462616238193     steps=  136 RMS= 0.76313E-02 Markov E=    -120.405877311940     t=     2064.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33987 E=    -120.138699887644     steps=   82 RMS= 0.79983E-02 Markov E=    -120.405877311940     t=     2065.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33988 E=    -120.113133130705     steps=  119 RMS= 0.45759E-02 Markov E=    -120.405877311940     t=     2065.1
guidesymopt> initial guidesym value for identity orientation=    -20.03223584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34814861    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34814861     iterations=    13 aa     -2.03646        0.998453        0.273176    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19391784     iterations=     9 aa    -0.316463        -1.50016       -0.457968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24740432     iterations=    18 aa     -1.11460        -1.59225        0.154150    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58134913     iterations=    13 aa      2.06397        0.555337       -0.628081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06256583     iterations=     9 aa     0.835880        -1.42557        -1.09181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34814861     iterations=    11 aa     -2.34976        0.112011        0.689811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12433682     iterations=     6 aa     -1.53369        -2.26705       -0.275711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02413704     iterations=    17 aa      1.36944        -2.00575        -1.43832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13359452     iterations=     8 aa    -0.341514       -0.124662       -0.525548    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24740432     iterations=     9 aa     -1.89571         1.82051        -1.79888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20749909     iterations=    17 aa     0.921192E-01    0.797726         1.04582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47755160     iterations=     8 aa    -0.563656        0.936998       -0.562410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14800143     iterations=    13 aa     0.880871E-01    0.196960E-01    -1.28420    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60764647     iterations=     8 aa    -0.377770        0.949288        -1.14764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03856695     iterations=     6 aa     -1.30068       -0.659261        0.184988    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60764647     iterations=     9 aa      1.80197        -1.22903       -0.360039E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37807749     iterations=    19 aa    -0.239805       -0.908388        0.881591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20718078     iterations=     7 aa    -0.384618         1.77189        0.183867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14607470     iterations=    18 aa     0.728677E-01   -0.771305         2.16558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06256583     iterations=    10 aa      1.47250        0.895633         1.37294    
guidesymopt> BEST orientation guidesym value     -20.60764647     for aa    -0.3777701908        0.9492883146        -1.147640478     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1131331     RMS=    0.4575883325E-02
guidesymcheck> mean and sd:         0.4550990166        0.3749618197 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7256864359        1.7256864359       -3.5132423481
guidesymcheck> mean and sd:         0.4848991163        0.4498568741 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.2658471935        3.7322169290       -3.3218575843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33989 E=    -119.688797948166     steps=   96 RMS= 0.61204E-02 Markov E=    -120.113133130705     t=     2065.1
guidesymopt> initial guidesym value for identity orientation=    -19.91596158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02839814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92400955     iterations=     9 aa    -0.478360         2.25097         1.80737    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20598480     iterations=    11 aa     -1.36457       -0.681207         2.36274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04257635     iterations=    11 aa      2.40950       -0.401250       -0.582156    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23444418     iterations=     8 aa     0.689829       -0.602884        0.238469    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44938812     iterations=    12 aa    -0.714342        -2.45827        -1.23936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22080125     iterations=     7 aa    -0.290056         1.24610         1.69478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44938812     iterations=    12 aa    -0.686552        0.656037       -0.274878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12754101     iterations=    13 aa     0.363421        0.403252       -0.757302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15498082     iterations=    14 aa    -0.220926        0.833837         1.64909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15034697     iterations=     8 aa      1.03214         1.70390         2.05300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23444418     iterations=     8 aa     -2.40827       -0.116199        0.924559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02839814     iterations=     8 aa      1.97445         2.53186        0.740400E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22311528     iterations=    11 aa     -2.09323         1.33332        -1.68114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01485453     iterations=    10 aa     0.526134         2.26808        -1.45114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22311528     iterations=    17 aa      1.12176        0.515718       -0.777844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95149712     iterations=     7 aa     0.830138         2.88010        0.491377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99757922     iterations=     9 aa     -1.02836         1.69574        0.994008E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93966229     iterations=    12 aa     -2.09737        0.392289        0.270669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22311528     iterations=     9 aa     -2.10153       -0.113898        -1.05249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15498082     iterations=    16 aa     -2.33315         1.80178        -1.17910    
guidesymopt> BEST orientation guidesym value     -20.44938812     for aa    -0.6865521330        0.6560374210       -0.2748783194     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6887979     RMS=    0.6120438765E-02
guidesymcheck> mean and sd:         0.4623734254        0.3417283418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4704749603        0.3466026741 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33990 E=    -118.644508202073     steps=  113 RMS= 0.75950E-02 Markov E=    -119.688797948166     t=     2065.2
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33991 E=    -120.252308355679     steps=   95 RMS= 0.54283E-02 Markov E=    -119.688797948166     t=     2065.3
guidesymopt> initial guidesym value for identity orientation=    -19.74474337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98236461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85249407     iterations=    10 aa      1.41797       -0.193871        -1.94380    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44209356     iterations=    13 aa      1.58641         1.29624       -0.710795E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58088958     iterations=    10 aa      1.24611        0.962770         1.97380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67181825     iterations=     8 aa    -0.205507        -2.61742        0.275906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19011969     iterations=    10 aa     -2.11936       -0.776783       -0.511438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19011969     iterations=    10 aa     0.499003        -2.36974        0.999933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12874132     iterations=    16 aa     -1.03711       -0.111712         1.36457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19011969     iterations=     9 aa      2.72976        -1.37719         1.47798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93894915     iterations=    17 aa     0.417363         2.34641       -0.917144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19011969     iterations=     7 aa     0.614519        0.702824        0.640607E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44209356     iterations=    12 aa     0.874548         1.89171        0.488992    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44209356     iterations=    10 aa     0.224077        -1.26122         1.77573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72450846     iterations=     8 aa    -0.937942       -0.245456        -2.79573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19011969     iterations=    12 aa     0.401122        0.859176        0.585306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77589588     iterations=    13 aa     -2.03588        0.120684         2.16823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80252060     iterations=     8 aa    -0.149176E-01   -0.468102E-01     1.17371    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.44209356     iterations=    11 aa     -1.13107         1.12115        -2.61304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72450846     iterations=     8 aa     -2.17395         1.44799        0.661544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70087595     iterations=    10 aa     -1.82122       -0.727149        0.887111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80927524     iterations=     8 aa    -0.151739        -2.22921        -1.47778    
guidesymopt> BEST orientation guidesym value     -20.44209356     for aa     -1.131066582         1.121145862        -2.613041113     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2523084     RMS=    0.5428327120E-02
guidesymcheck> mean and sd:         0.4430264138        0.3512669561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.1118468188        2.1118468188       -3.3437865525
guidesymcheck> mean and sd:         0.4393136671        0.2996256610 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33992 E=    -119.065873156627     steps=   71 RMS= 0.63357E-02 Markov E=    -120.252308355679     t=     2065.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33993 E=    -119.954180787764     steps=   85 RMS= 0.53759E-02 Markov E=    -120.252308355679     t=     2065.4
guidesymopt> initial guidesym value for identity orientation=    -19.70831296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.78089854    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14121339     iterations=     9 aa      2.12172       -0.592263        0.694195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78513243     iterations=     9 aa    -0.236310        0.364582        -2.65365    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40933106     iterations=    15 aa      1.00215       -0.714993        -2.54867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75981994     iterations=    11 aa    -0.210008         1.82606        -2.00099    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59358416     iterations=    13 aa      1.07783        -1.23377         2.63559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90623170     iterations=    13 aa    -0.998442E-01     2.47215       -0.754799E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64242143     iterations=    13 aa     -1.89204        0.777978       -0.341794    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59358416     iterations=    15 aa    -0.871701       -0.691849       -0.124775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18742397     iterations=    11 aa    -0.499044        0.853068       -0.667919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11021278     iterations=     8 aa     -1.11976        0.649855        -1.53722    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59358416     iterations=    10 aa      2.15982       -0.938250        -1.33595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73422134     iterations=     9 aa     -1.14444         2.06302       -0.541571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08449858     iterations=     9 aa     -1.86181         1.52851        -1.44388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03703466     iterations=     7 aa      1.09146        0.714072         2.67531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97090046     iterations=     7 aa      1.64661       -0.922163         1.45745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40933106     iterations=    14 aa     0.420794        -2.42856        0.963308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40933106     iterations=    12 aa    -0.444997         1.03311         2.20229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90623170     iterations=     8 aa     0.990735        0.624390E-01     2.85028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03703466     iterations=    11 aa    -0.888509       -0.918714        -2.61013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79757841     iterations=     7 aa     -1.81252       -0.323539         2.07109    
guidesymopt> BEST orientation guidesym value     -20.59358416     for aa      1.077831743        -1.233772120         2.635590065     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9541808     RMS=    0.5375858422E-02
guidesymcheck> mean and sd:         0.4242771055        0.3082328139 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4142609437        0.2924345448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33994 E=    -119.380917977354     steps=  140 RMS= 0.70123E-02 Markov E=    -119.954180787764     t=     2065.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33995 E=    -119.546619984148     steps=   91 RMS= 0.54871E-02 Markov E=    -119.954180787764     t=     2065.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33996 E=    -118.883497292076     steps=  101 RMS= 0.70561E-02 Markov E=    -119.954180787764     t=     2065.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33997 E=    -118.397921764863     steps=  109 RMS= 0.69415E-02 Markov E=    -119.954180787764     t=     2065.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33998 E=    -119.265820041015     steps=   84 RMS= 0.53280E-02 Markov E=    -119.954180787764     t=     2065.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      33999 E=    -119.742692464995     steps=   55 RMS= 0.39085E-02 Markov E=    -119.954180787764     t=     2065.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34000 E=    -119.152228462345     steps=  163 RMS= 0.58690E-02 Markov E=    -119.954180787764     t=     2065.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34001 E=    -120.331852634799     steps=  107 RMS= 0.65649E-02 Markov E=    -119.954180787764     t=     2065.9
guidesymopt> initial guidesym value for identity orientation=    -19.36280118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.61290677    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06530277     iterations=    11 aa    -0.810564        0.686602       -0.162302E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.44927248     iterations=     9 aa     -1.11648         2.89049        0.463826E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87367127     iterations=    10 aa      1.03733       -0.539450E-01     1.45238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.54060694     iterations=     8 aa     0.630078       -0.171408         1.64216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51884915     iterations=     9 aa      1.41555        0.740663        -1.46383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87367127     iterations=    21 aa      1.09779        0.219907         1.89987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48900929     iterations=     9 aa      2.23434        -1.49856       -0.249800E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88215861     iterations=    18 aa     -2.35975         1.12821        -1.24003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.38398480     iterations=    10 aa     -1.51478        -1.24690        0.777813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.28973019     iterations=     7 aa     -2.60087       -0.552376E-01    -1.49681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.48900929     iterations=    10 aa    -0.401023        0.208287        0.140186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.35334812     iterations=     8 aa     0.864219        -2.54541        -1.05485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76805560     iterations=    13 aa     -1.14202        0.704003        -1.61533    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.06530277     iterations=    11 aa      1.73340        -1.15316        0.130350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58981973     iterations=    16 aa     -1.14644       -0.990045         1.14474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87367127     iterations=    11 aa     -2.39396       -0.229849        0.985627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64109137     iterations=    23 aa     0.122879         1.51449       -0.244818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.31305798     iterations=     8 aa      1.51792       -0.298531        0.203911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64109137     iterations=    13 aa    -0.726392        -1.52227       -0.788290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.47399568     iterations=    12 aa      3.23389       -0.838839        0.663512    
guidesymopt> BEST orientation guidesym value     -20.06530277     for aa      1.733398851        -1.153163143        0.1303501315     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3318526     RMS=    0.6564900676E-02
guidesymcheck> mean and sd:         0.5037337278        0.3675745350 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5183490701        0.3872715872 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34002 E=    -120.325430370215     steps=   79 RMS= 0.74839E-02 Markov E=    -120.331852634799     t=     2066.0
guidesymopt> initial guidesym value for identity orientation=    -19.44438686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.50521702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.93369463     iterations=    14 aa     -2.36757       -0.740439E-01   -0.965629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.48617322     iterations=    16 aa      3.01811       -0.587730        0.676808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85305961     iterations=    18 aa    -0.752247         2.12194       -0.459823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90169614     iterations=    12 aa     -1.33899        -1.23727        -1.34734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.27945409     iterations=    18 aa     0.434429        0.729987         1.85906    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.93369463     iterations=    17 aa     -1.26687        -1.77550        0.239768E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57724949     iterations=    10 aa      1.60367        0.599484        -1.71378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77075009     iterations=     8 aa     -2.45597         1.57144         1.20340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52223873     iterations=     8 aa      1.14166         1.02507        0.974067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90169614     iterations=    10 aa      1.45079        -1.06924         1.28008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.47456845     iterations=     7 aa     0.372986       -0.131836        -2.09532    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -19.95868672     iterations=    17 aa      2.01991       -0.354976        0.694079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93369463     iterations=    13 aa     -1.49517        -1.59185       -0.128560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.50521702     iterations=    10 aa      1.19294         2.86997        0.495192E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.43992567     iterations=     9 aa      3.03939        0.671653        0.332691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.49888715     iterations=    12 aa     0.958732         1.90164         1.38391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49787509     iterations=     9 aa    -0.361680       -0.399040         2.42012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49787509     iterations=    10 aa    -0.413174       -0.241721         1.82412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55946255     iterations=     7 aa     0.478947        -2.06789         1.67828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.43992567     iterations=     7 aa     0.199691        0.174722        -2.23348    
guidesymopt> BEST orientation guidesym value     -19.95868672     for aa      2.019912237       -0.3549764833        0.6940789012     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3254304     RMS=    0.7483888763E-02
guidesymcheck> mean and sd:         0.4808572839        0.3639538125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.3112043284        2.3112043284       -3.2905929073
guidesymcheck> mean and sd:         0.5032703368        0.3506548220 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34003 E=    -120.526319551803     steps=  131 RMS= 0.54654E-02 Markov E=    -120.325430370215     t=     2066.1
guidesymopt> initial guidesym value for identity orientation=    -19.81166248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86377366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59866203     iterations=    12 aa     -2.36002        0.872576         1.74184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.88486087     iterations=     8 aa      1.38309         1.05656        0.474494    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39045430     iterations=    12 aa      1.39046         1.60117       -0.556172E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58101912     iterations=    11 aa    -0.618198E-01   -0.420019       -0.771603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32493522     iterations=    13 aa     0.851274         2.42199        -1.13525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38199712     iterations=    14 aa     -1.84869         1.99426         1.50767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23496738     iterations=    10 aa     -2.31700        0.715200E-01    -1.03566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38199712     iterations=    12 aa    -0.711191       -0.721321        0.212713E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23496738     iterations=    18 aa      1.23245       -0.498176        -2.26257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76556161     iterations=    14 aa    -0.701476E-01    0.579855         1.28581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32493522     iterations=     9 aa     -2.26279        0.467315        0.559574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78824297     iterations=    16 aa    -0.202513        0.371653        -1.20365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88405480     iterations=     6 aa     0.732974        0.685672         2.06894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59866203     iterations=     8 aa     -1.21631       -0.586160        -1.44729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65137874     iterations=    16 aa      1.17735        -1.39273        -1.06463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58268527     iterations=    10 aa    -0.278449         1.10896        0.409170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32493522     iterations=    13 aa     0.968914       -0.208227E-01     1.32134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09002400     iterations=     9 aa     -1.44748        -1.04400        -1.47213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23496738     iterations=    11 aa     0.966860        0.432156       -0.851453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57192337     iterations=     9 aa    -0.784231       -0.260304        0.446703    
guidesymopt> BEST orientation guidesym value     -20.39045430     for aa      1.390461024         1.601167321       -0.5561724110E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5263196     RMS=    0.5465365487E-02
guidesymcheck> mean and sd:         0.4614750536        0.3508480685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.7992164088        1.7992164088       -3.2356856873
guidesymcheck> mean and sd:         0.4389315231        0.3037630854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34004 E=    -119.550619086691     steps=  155 RMS= 0.67023E-02 Markov E=    -120.526319551803     t=     2066.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34005 E=    -119.956450110241     steps=   95 RMS= 0.68862E-02 Markov E=    -120.526319551803     t=     2066.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34006 E=    -118.719648104413     steps=  108 RMS= 0.75829E-02 Markov E=    -120.526319551803     t=     2066.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34007 E=    -120.354075365808     steps=   69 RMS= 0.67970E-02 Markov E=    -120.526319551803     t=     2066.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34008 E=    -120.578681815596     steps=   72 RMS= 0.79954E-02 Markov E=    -120.526319551803     t=     2066.5
guidesymopt> initial guidesym value for identity orientation=    -19.58567485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27550274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10172678     iterations=    10 aa    -0.864975        0.182752E-01    -1.19523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16273194     iterations=    10 aa     0.468581E-01    -2.31039        -1.04511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67980044     iterations=     8 aa     0.245380        0.449091E-01    -1.14002    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32656657     iterations=    20 aa      1.80802       -0.702414        0.504910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90190955     iterations=     9 aa     0.112503        -2.32113         2.02412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27550274     iterations=    11 aa     -2.35755        0.917736E-01    0.724268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16720419     iterations=    12 aa      1.44637         1.04246        -1.38403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98316863     iterations=    12 aa      2.98324        0.223815        0.166652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19136418     iterations=    14 aa     0.247176        -2.18750        0.910520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91682545     iterations=    11 aa    -0.775821        -1.51608        -2.75931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29771900     iterations=    10 aa     0.232698         2.18619        0.634753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16273194     iterations=     9 aa     -1.11872       -0.134459         1.35035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64681389     iterations=    12 aa    -0.796568         1.25701        0.231689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16720419     iterations=    19 aa    -0.510510        -1.48522       -0.470106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73504926     iterations=     8 aa     -2.01542        0.584533       -0.343534    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90190955     iterations=     8 aa     -1.47867         1.07564        -1.05469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67980044     iterations=     9 aa     0.272617       -0.764090E-01    -2.04303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16720419     iterations=    15 aa    -0.121864E-01     1.59047        0.635567E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75438358     iterations=     5 aa    -0.903224        -1.16208        0.978397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27550274     iterations=    19 aa     0.834895       -0.355583        0.622216    
guidesymopt> BEST orientation guidesym value     -20.32656657     for aa      1.808019565       -0.7024141590        0.5049097155     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5786818     RMS=    0.7995380191E-02
guidesymcheck> mean and sd:         0.4681056154        0.3449462977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7649811711        1.7649811711       -3.2695832575
guidesymcheck> mean and sd:         0.4702729873        0.3694068072 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.2589214310        4.0239026022       -3.2695832575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34009 E=    -120.580626203795     steps=   60 RMS= 0.66171E-02 Markov E=    -120.578681815596     t=     2066.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34010 E=    -120.580888940751     steps=   64 RMS= 0.71604E-02 Markov E=    -120.580626203795     t=     2066.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34011 E=    -119.406731045663     steps=  106 RMS= 0.75670E-02 Markov E=    -120.580888940751     t=     2066.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34012 E=    -119.813204301637     steps=   66 RMS= 0.62308E-02 Markov E=    -120.580888940751     t=     2066.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34013 E=    -119.761898466913     steps=   88 RMS= 0.66692E-02 Markov E=    -120.580888940751     t=     2066.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34014 E=    -119.391481085943     steps=  131 RMS= 0.64620E-02 Markov E=    -120.580888940751     t=     2066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34015 E=    -120.580526461113     steps=   58 RMS= 0.63407E-02 Markov E=    -120.580888940751     t=     2066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34016 E=    -119.441402819051     steps=   81 RMS= 0.70399E-02 Markov E=    -120.580526461113     t=     2066.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34017 E=    -120.001460872246     steps=   68 RMS= 0.78470E-02 Markov E=    -120.580526461113     t=     2066.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34018 E=    -119.960252770472     steps=   80 RMS= 0.76999E-02 Markov E=    -120.580526461113     t=     2067.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34019 E=    -120.431112806196     steps=   99 RMS= 0.59031E-02 Markov E=    -120.580526461113     t=     2067.0
guidesymopt> initial guidesym value for identity orientation=    -19.75307459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36604269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07356624     iterations=    19 aa     0.450467        -1.47843        -1.77178    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49634579     iterations=    10 aa      2.24469        0.228006       -0.717496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25657808     iterations=    13 aa     -2.23001        0.124608        -2.33140    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54786582     iterations=    15 aa      1.55382        -1.15169        0.179713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40399432     iterations=    14 aa     0.323459         1.09457        0.517567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13582286     iterations=     9 aa     0.667866       -0.439206       -0.449733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36604269     iterations=    17 aa    -0.503751        -1.02325        -2.47891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23758009     iterations=    19 aa    -0.205468        0.105435        0.800936E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23758009     iterations=    12 aa      2.26187         2.04682        0.335660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09783989     iterations=     6 aa     -1.18576         1.98891         1.78702    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54786582     iterations=    13 aa     -1.25509        -1.26066         2.56785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34980711     iterations=    12 aa     0.702012         2.34614        0.556881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13582286     iterations=    18 aa    -0.313591         2.59848       -0.978654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25657808     iterations=    15 aa     0.104275         1.61317       -0.106497    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54786582     iterations=    11 aa    -0.134979         1.29626        -1.20430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09783989     iterations=     8 aa    -0.209811         2.02418         1.30706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40399432     iterations=    14 aa     -2.27971        0.130677        -1.25136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09783989     iterations=    12 aa     -1.29715       -0.414696       -0.683475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40399432     iterations=    16 aa     0.388227         1.06741        0.408199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29305093     iterations=     9 aa     0.418305E-01     1.20480        -1.70938    
guidesymopt> BEST orientation guidesym value     -20.54786582     for aa     -1.255094305        -1.260663281         2.567848694     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4311128     RMS=    0.5903149557E-02
guidesymcheck> mean and sd:         0.4941026783        0.4156664610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.2432541564        2.2432541564       -3.2052833152
guidesymcheck> mean and sd:         0.4951272262        0.4097752951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.2223752794        2.6393637243       -3.4404177416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34020 E=    -118.196098399834     steps=   86 RMS= 0.79341E-02 Markov E=    -120.431112806196     t=     2067.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34021 E=    -120.167505453438     steps=   96 RMS= 0.66098E-02 Markov E=    -120.431112806196     t=     2067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34022 E=    -119.020987663686     steps=   94 RMS= 0.77832E-02 Markov E=    -120.431112806196     t=     2067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34023 E=    -120.003106568069     steps=   92 RMS= 0.52860E-02 Markov E=    -120.431112806196     t=     2067.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34024 E=    -120.117428516329     steps=   70 RMS= 0.73727E-02 Markov E=    -120.431112806196     t=     2067.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34025 E=    -120.010926592288     steps=   87 RMS= 0.79332E-02 Markov E=    -120.431112806196     t=     2067.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34026 E=    -120.194831590740     steps=  174 RMS= 0.79496E-02 Markov E=    -120.431112806196     t=     2067.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34027 E=    -120.221056238526     steps=   76 RMS= 0.74023E-02 Markov E=    -120.431112806196     t=     2067.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34028 E=    -120.233019571730     steps=  211 RMS= 0.55631E-02 Markov E=    -120.431112806196     t=     2067.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34029 E=    -119.476115405395     steps=   75 RMS= 0.73789E-02 Markov E=    -120.431112806196     t=     2067.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34030 E=    -119.988501909089     steps=   71 RMS= 0.69255E-02 Markov E=    -120.431112806196     t=     2067.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34031 E=    -119.546340729250     steps=   87 RMS= 0.74722E-02 Markov E=    -120.431112806196     t=     2067.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34032 E=    -119.019826098544     steps=  107 RMS= 0.70235E-02 Markov E=    -120.431112806196     t=     2067.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34033 E=    -119.746874942567     steps=  121 RMS= 0.59804E-02 Markov E=    -120.431112806196     t=     2068.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34034 E=    -120.174689019153     steps=  193 RMS= 0.71014E-02 Markov E=    -120.431112806196     t=     2068.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34035 E=    -120.430759000172     steps=   84 RMS= 0.65761E-02 Markov E=    -120.431112806196     t=     2068.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34036 E=    -120.530623790902     steps=   64 RMS= 0.71064E-02 Markov E=    -120.430759000172     t=     2068.1
guidesymopt> initial guidesym value for identity orientation=    -19.64057630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39544913    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42701480     iterations=     6 aa      2.14420         1.13023         1.49340    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42701480     iterations=    15 aa     0.309949         1.29204        -1.74187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11982287     iterations=    14 aa     0.765014       -0.287700       -0.152509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38116605     iterations=     9 aa     -1.70408        -1.11248       -0.545225    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42701480     iterations=     8 aa    -0.410409         1.09282       -0.712498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40253348     iterations=    11 aa      1.18987         1.82653        0.305472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37038087     iterations=    13 aa     -1.60700         2.04543         1.37019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39544913     iterations=     9 aa     -2.40855       -0.940623         1.01875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85949653     iterations=    10 aa      1.04448         2.78446       -0.650852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40253348     iterations=    14 aa     -1.99045         1.99937         1.49842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39544913     iterations=    11 aa    -0.634690       -0.973806        -2.60635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94727605     iterations=    11 aa    -0.323975        -1.83454        -2.39200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26223537     iterations=    16 aa      1.39587        -1.04419         1.46454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24109087     iterations=     9 aa      2.54192        -1.50524        0.213287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86129245     iterations=     8 aa    -0.955768        0.494360        -1.13919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40253348     iterations=    17 aa    -0.101021        -1.06369         1.36802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26223537     iterations=    12 aa     -1.52952         1.02286         1.49854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38116605     iterations=    17 aa      1.00218        -2.01430         1.24630    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.42701480     iterations=    13 aa     -1.24480        0.566954E-01     1.34705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26223537     iterations=    11 aa     0.280536         1.58486       -0.240797    
guidesymopt> BEST orientation guidesym value     -20.42701480     for aa     0.3099485358         1.292035391        -1.741873140     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5306238     RMS=    0.7106381115E-02
guidesymcheck> mean and sd:         0.4469807480        0.3389742855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7906385276        1.7906385276       -3.2786966583
guidesymcheck> mean and sd:         0.4282564100        0.3369989336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.2132014442        2.8268185436       -4.0787135639
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34037 E=    -119.815049692780     steps=   99 RMS= 0.56400E-02 Markov E=    -120.530623790902     t=     2068.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34038 E=    -119.451496159245     steps=  157 RMS= 0.66195E-02 Markov E=    -120.530623790902     t=     2068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34039 E=    -120.029139379052     steps=  107 RMS= 0.66486E-02 Markov E=    -120.530623790902     t=     2068.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34040 E=    -119.259289350519     steps=  114 RMS= 0.72619E-02 Markov E=    -120.530623790902     t=     2068.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34041 E=    -120.107674627545     steps=  168 RMS= 0.78153E-02 Markov E=    -120.530623790902     t=     2068.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34042 E=    -119.785538459743     steps=  126 RMS= 0.46998E-02 Markov E=    -120.530623790902     t=     2068.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34043 E=    -118.396002299326     steps=  113 RMS= 0.67069E-02 Markov E=    -120.530623790902     t=     2068.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34044 E=    -118.575452095355     steps=  158 RMS= 0.71048E-02 Markov E=    -120.530623790902     t=     2068.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34045 E=    -119.743114312735     steps=   86 RMS= 0.79559E-02 Markov E=    -120.530623790902     t=     2068.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34046 E=    -119.381367014035     steps=  106 RMS= 0.69084E-02 Markov E=    -120.530623790902     t=     2068.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34047 E=    -119.933013097050     steps=  143 RMS= 0.66940E-02 Markov E=    -120.530623790902     t=     2069.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34048 E=    -120.477653657549     steps=   73 RMS= 0.50741E-02 Markov E=    -120.530623790902     t=     2069.1
guidesymopt> initial guidesym value for identity orientation=    -19.68364208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34445084    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67613106     iterations=    10 aa     -1.16331       -0.349748        0.713325E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09035644     iterations=     7 aa      2.23280        0.529489E-01     2.29517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96878781     iterations=     7 aa     0.111486         1.94564         2.21804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20200358     iterations=    16 aa    -0.259824E-01    -2.06584        0.721044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88812157     iterations=    12 aa     -2.63148        0.650794        0.712914    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34445084     iterations=    13 aa    -0.211136        -2.30670        -1.09318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09035644     iterations=    14 aa      1.81421       -0.637391         1.87802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09035644     iterations=    11 aa     0.360737        -1.51389        0.400199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68459655     iterations=     9 aa     -2.20948        0.817902         1.02171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20200358     iterations=    18 aa     -1.72445        -1.07815       -0.551897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68640374     iterations=     7 aa      1.64163        0.152543         2.18354    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.34445084     iterations=     8 aa     -1.00132        0.363949        0.639608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09035644     iterations=     8 aa    -0.263702        -1.52495       -0.241755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20200358     iterations=    28 aa     -2.29877        0.803752        -1.53316    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.45653912     iterations=    13 aa    -0.926243         2.23439         1.12613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34445084     iterations=    12 aa      1.69355        -1.23773        0.851559E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34445084     iterations=     9 aa    -0.723053E-01     1.15492        -1.45051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34458777     iterations=    19 aa     0.398150       -0.783054       -0.635681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57256059     iterations=     9 aa      2.72547        0.809599       -0.554217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34458777     iterations=    15 aa    -0.870826E-01   -0.979099        -1.67138    
guidesymopt> BEST orientation guidesym value     -20.45653912     for aa    -0.9262429750         2.234388884         1.126131275     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4776537     RMS=    0.5074116529E-02
guidesymcheck> mean and sd:         0.4482712297        0.2923157007 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4719480611        0.3376283263 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34049 E=    -119.638379807435     steps=   78 RMS= 0.62928E-02 Markov E=    -120.477653657549     t=     2069.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34050 E=    -120.503792625575     steps=  103 RMS= 0.69442E-02 Markov E=    -120.477653657549     t=     2069.2
guidesymopt> initial guidesym value for identity orientation=    -19.63558789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42061133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00153976     iterations=     9 aa      2.57031         1.40878       -0.892369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26479337     iterations=    14 aa      1.56634        -1.39531       -0.740172E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42061133     iterations=    11 aa     0.515805E-01   -0.961876        -1.41770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78939364     iterations=    12 aa    -0.107747         1.43473       -0.804482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26479337     iterations=    20 aa     -1.15652       -0.689869         2.22876    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42061133     iterations=    14 aa    -0.168697        -1.01185        -1.81692    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42061133     iterations=     7 aa     -2.29572        -1.29431         1.18050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99202918     iterations=    13 aa      2.91152        0.480383        0.168652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37906440     iterations=    10 aa      1.08261         1.88331        0.136748    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.42061133     iterations=    19 aa     0.855636         1.14409         3.02524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04213295     iterations=    14 aa      2.94577       -0.365900        0.353538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91157209     iterations=     8 aa     0.699679        -1.32530        -1.37507    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.42061133     iterations=    12 aa     0.887069       -0.222150        0.950478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26479337     iterations=    11 aa    -0.238089        -2.30134        -1.08420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10450587     iterations=     6 aa      2.34422        -1.12437        -1.00772    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.42061133     iterations=    14 aa     0.964539        0.126909E-01     1.42812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37906440     iterations=    15 aa    -0.884295       -0.471966       -0.806765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37906440     iterations=    11 aa      1.34318         1.70338       -0.305219E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26439644     iterations=    17 aa     0.196543        -2.21886        0.918794    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.42061133     iterations=    37 aa     0.887179E-01     2.42621       -0.857757    
guidesymopt> BEST orientation guidesym value     -20.42061133     for aa     0.8871793923E-01     2.426208605       -0.8577566050     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5037926     RMS=    0.6944183241E-02
guidesymcheck> mean and sd:         0.4443341846        0.2996862306 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4689791951        0.3542781134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5996262046        2.6023265446       -3.2517979936
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34051 E=    -120.470440647225     steps=  131 RMS= 0.57926E-02 Markov E=    -120.503792625575     t=     2069.3
guidesymopt> initial guidesym value for identity orientation=    -19.52020049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28410084    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27883958     iterations=    10 aa    -0.284719       -0.901203        0.492756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67381328     iterations=     9 aa    -0.158618         2.16717        -1.57777    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28410084     iterations=    20 aa     -2.02714        -1.92245         1.27840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67381328     iterations=    15 aa      1.34868        0.268974        0.844659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76153286     iterations=    11 aa     -1.41770         2.13108        0.140782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72167521     iterations=     8 aa      2.12571         2.33127       -0.685900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14181512     iterations=    11 aa     0.624137        -2.76774       -0.216317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84902199     iterations=     8 aa    -0.290084        -1.43005        -2.31681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93471911     iterations=     9 aa      1.32191        -1.10816         1.37919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27883958     iterations=    10 aa     -1.13176        0.117335        -2.01146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93471911     iterations=     9 aa     -1.01387        -1.28497        -1.01613    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.33842189     iterations=    16 aa      1.38059        -1.56312       -0.165794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28410084     iterations=    13 aa    -0.192191         2.40241       -0.764077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14181512     iterations=    17 aa     -2.46152         2.44908       -0.551604E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61620003     iterations=    10 aa    -0.324698        -2.61408         1.51617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27883958     iterations=    10 aa     -1.61198         2.00859         1.23268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82602165     iterations=    14 aa      1.23850        -1.01236        -1.36044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09857804     iterations=     9 aa    -0.393675        -1.97847        0.492988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81569479     iterations=    10 aa     -1.76693         1.32662        0.553388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52260320     iterations=    10 aa     0.401408        0.788457         1.71847    
guidesymopt> BEST orientation guidesym value     -20.33842189     for aa      1.380586220        -1.563122270       -0.1657935520     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4704406     RMS=    0.5792622224E-02
guidesymcheck> mean and sd:         0.4582134835        0.3207679798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4561650563        1.4561650563       -4.0369536172
guidesymcheck> mean and sd:         0.4669398954        0.3161448394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34052 E=    -120.019593953841     steps=   70 RMS= 0.76178E-02 Markov E=    -120.470440647225     t=     2069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34053 E=    -120.447876086828     steps=   66 RMS= 0.69324E-02 Markov E=    -120.470440647225     t=     2069.4
guidesymopt> initial guidesym value for identity orientation=    -19.53416092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29697239    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39921520     iterations=    21 aa      2.21060        0.742979         1.19199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18796787     iterations=    18 aa    -0.580189        -2.86923       -0.387963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29697239     iterations=    11 aa     0.866646       -0.176669        0.970499    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39921520     iterations=    10 aa    -0.886488        -1.57414         2.98532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16038855     iterations=     9 aa      2.05436        -1.53258         1.67348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18796787     iterations=    13 aa      1.37896        -2.46541       -0.108382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16038855     iterations=    16 aa     0.978922        0.673036       -0.708537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19395625     iterations=    16 aa     0.323613         1.06129        0.697383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29697239     iterations=    13 aa    -0.304654        -1.00685        -2.12483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75371054     iterations=    14 aa     0.510726        -1.76565         2.44550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18796787     iterations=    18 aa     0.302391E-01    0.362646        -1.64458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99905686     iterations=    13 aa    -0.152740         1.60229        0.154100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71965401     iterations=    15 aa     0.413888        -1.48893        -1.67273    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39921520     iterations=     8 aa     0.618411E-02     1.20147        -1.53672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99905686     iterations=    12 aa      2.23708        0.119890         2.31993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16038855     iterations=     9 aa    -0.525655        -1.93310        0.389887    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.39921520     iterations=    12 aa     -1.09498        -1.07985         2.58662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72769770     iterations=    12 aa     -1.81375       -0.451859         2.13201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26699386     iterations=    11 aa     -1.01994         2.22141         1.03016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18796787     iterations=    10 aa    -0.183175        0.268440       -0.294006    
guidesymopt> BEST orientation guidesym value     -20.39921520     for aa     -1.094978378        -1.079845571         2.586615394     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4478761     RMS=    0.6932414562E-02
guidesymcheck> mean and sd:         0.4520397426        0.3185838908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4576255943        1.4576255943       -3.2786447646
guidesymcheck> mean and sd:         0.4468539848        0.3207299222 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5147434226        1.8934021485       -4.0389713004
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34054 E=    -120.166594461076     steps=  116 RMS= 0.73058E-02 Markov E=    -120.447876086828     t=     2069.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34055 E=    -120.275138791230     steps=  121 RMS= 0.75949E-02 Markov E=    -120.447876086828     t=     2069.6
guidesymopt> initial guidesym value for identity orientation=    -19.77569570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54572159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09095412     iterations=     8 aa     0.143911        -2.65050       -0.235814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09776930     iterations=     8 aa    -0.710957         2.01961        -2.63333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07616613     iterations=    11 aa     -1.85148        -2.35898       -0.189749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82065883     iterations=     8 aa     -1.65587       -0.767638        -2.44082    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54572159     iterations=    10 aa     0.812976       -0.385786        0.533216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07616613     iterations=     8 aa      2.59643        -1.55228        0.230160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02834639     iterations=    10 aa     0.807380       -0.464530        0.967902    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54572159     iterations=    13 aa     0.476558       -0.763104       -0.529070    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54572159     iterations=    15 aa     0.272079       -0.890706        -1.01528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28454028     iterations=    13 aa     0.406906         1.00666        0.564629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33463221     iterations=    17 aa     0.819615         1.16791         2.40680    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54572159     iterations=    21 aa     -2.05478        -1.83002         1.30086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09819904     iterations=    14 aa      1.89581        -2.28758       -0.209732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14857354     iterations=    12 aa     -2.14214       -0.156966        -2.15529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39459036     iterations=    16 aa     -1.11442        0.149156         1.04955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91046827     iterations=     6 aa    -0.250317         1.43651       -0.673467    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37573964     iterations=    19 aa     0.909090        -1.75972       -0.473098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33463221     iterations=     8 aa    -0.624209E-01     2.39872        -1.26227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09776930     iterations=     8 aa     0.584552         1.83517         1.06685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09095412     iterations=     8 aa     0.692942E-01    0.528004        -1.04400    
guidesymopt> BEST orientation guidesym value     -20.54572159     for aa     0.2720787863       -0.8907058610        -1.015278117     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2751388     RMS=    0.7594937168E-02
guidesymcheck> mean and sd:         0.4749401346        0.3681492923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6196594748        1.6196594748       -3.2690427707
guidesymcheck> mean and sd:         0.4331758409        0.3079091986 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34056 E=    -119.767416908952     steps=  136 RMS= 0.77922E-02 Markov E=    -120.275138791230     t=     2069.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34057 E=    -119.756537039959     steps=  146 RMS= 0.57786E-02 Markov E=    -120.275138791230     t=     2069.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34058 E=    -120.267752025307     steps=   82 RMS= 0.79906E-02 Markov E=    -120.275138791230     t=     2069.9
guidesymopt> initial guidesym value for identity orientation=    -19.80376949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58666934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29648516     iterations=    12 aa      1.09968        0.305018        -1.07483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11882178     iterations=    12 aa     0.644984        0.347097        -2.84248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52017257     iterations=     9 aa     0.474113        -1.00074         1.82851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15104770     iterations=    10 aa     0.348141        0.866161        0.836688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09767151     iterations=     9 aa     0.302089        0.180545E-01    -3.12672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52017257     iterations=     9 aa    -0.236916       -0.927078        0.568539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17445354     iterations=     9 aa     -1.08250        -1.29808        -1.02315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09751013     iterations=    17 aa     -1.09401       -0.832089        0.248876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29648516     iterations=    22 aa      1.22453        -1.08655        -2.73165    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94271879     iterations=    16 aa     0.819803         1.48352        -1.72401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52017257     iterations=    10 aa     0.806192         2.05385        0.205577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12271247     iterations=    16 aa     -3.06073         1.35140        0.879703E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09767151     iterations=    11 aa    -0.812480E-01    0.179807        0.727366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52017257     iterations=    15 aa      2.49061       -0.813728        -1.29658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29183071     iterations=     9 aa     -1.21054         1.05992         2.44759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38094488     iterations=    12 aa     -1.33411       -0.801363         2.16101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98731912     iterations=    10 aa     0.853025        -1.44537        0.263438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17445354     iterations=    11 aa      1.99928       -0.485565         1.97247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00914455     iterations=     7 aa     -1.69061        0.273239       -0.372188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43273641     iterations=    11 aa      1.75098         2.07258         1.58273    
guidesymopt> BEST orientation guidesym value     -20.58666934     for aa     -2.126641457        -1.645714351         1.277491928     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2677520     RMS=    0.7990608337E-02
guidesymcheck> mean and sd:         0.4349631825        0.3137950242 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694122386        0.3533934790 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34059 E=    -120.148185689984     steps=   70 RMS= 0.56560E-02 Markov E=    -120.267752025307     t=     2069.9
guidesymopt> initial guidesym value for identity orientation=    -20.16371837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73438714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73438714     iterations=    10 aa    -0.512692        0.915579       -0.694199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33973632     iterations=    10 aa     0.933696       -0.253067        -2.27624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39067327     iterations=    10 aa      1.14245        0.134971        0.552596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91215799     iterations=     9 aa     -1.10771       -0.536241E-01    -1.66421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33973632     iterations=    15 aa     0.699128        0.356615       -0.900389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31148218     iterations=    20 aa    -0.108019        0.147748        -1.43282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24879126     iterations=     8 aa     0.380285        -1.79741        0.199652E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91215799     iterations=    18 aa      1.63277         1.44939       -0.269248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17947498     iterations=    11 aa     0.623472         1.26262        -1.41101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63911021     iterations=    13 aa    -0.442305        -2.09783        0.603773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48101263     iterations=     8 aa     -1.46055       -0.979618        0.746632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30531330     iterations=     9 aa    -0.420805         1.50088        0.510281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10091575     iterations=     8 aa     0.265307        -1.82441        0.531232    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92419221     iterations=    12 aa     0.608663       -0.648745       -0.902383E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73438714     iterations=     8 aa      1.43819        -1.55841       -0.174918    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92419221     iterations=    12 aa    -0.710603        -1.01693        -2.57105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30531330     iterations=    16 aa     -2.29998        0.229393        -2.23076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73438714     iterations=    10 aa    -0.860051        0.562138        0.181410    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92419221     iterations=    11 aa     -1.44066         1.73475       -0.116698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73438714     iterations=    11 aa      2.16542       -0.288411        0.639032    
guidesymopt> BEST orientation guidesym value     -20.92419221     for aa    -0.7106030905        -1.016927035        -2.571050707     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1481857     RMS=    0.5656016466E-02
guidesymcheck> mean and sd:         0.4490433809        0.3621787277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5546313762        1.5546313762       -3.7396717427
guidesymcheck> mean and sd:         0.4280105792        0.3385999776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6773091364        2.7256200969       -3.1828713670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34060 E=    -119.550270383491     steps=   90 RMS= 0.59990E-02 Markov E=    -120.148185689984     t=     2070.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34061 E=    -119.475599546261     steps=  119 RMS= 0.61473E-02 Markov E=    -120.148185689984     t=     2070.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34062 E=    -119.189309795555     steps=  121 RMS= 0.69963E-02 Markov E=    -120.148185689984     t=     2070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34063 E=    -119.264295629697     steps=   92 RMS= 0.53329E-02 Markov E=    -120.148185689984     t=     2070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34064 E=    -119.482830050588     steps=   50 RMS= 0.78120E-02 Markov E=    -120.148185689984     t=     2070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34065 E=    -120.728691009442     steps=  101 RMS= 0.78129E-02 Markov E=    -120.148185689984     t=     2070.3
guidesymopt> initial guidesym value for identity orientation=    -20.38676220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04519948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42698997     iterations=    14 aa      1.86491       -0.477569       -0.968946    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04519948     iterations=    19 aa    -0.332555       -0.938774        0.737303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31608490     iterations=     7 aa     0.272498        0.377156         1.81209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75730262     iterations=    14 aa      1.05338        0.324492         1.87611    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08776193     iterations=    12 aa     0.804082E-01    -1.49451       -0.232087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75730262     iterations=    15 aa     -2.18605        0.575416        0.512222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38817329     iterations=    11 aa      2.70571         1.60850       -0.752276E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42698997     iterations=    18 aa     0.149777         2.07735         1.41970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60363969     iterations=    15 aa     0.954254       -0.643085        -2.52743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41520307     iterations=     9 aa    -0.486139        -1.57634       -0.146422    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04519948     iterations=    14 aa     -1.32272         2.19912         1.29868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38817329     iterations=    15 aa     0.625790E-02   -0.535159E-02    -1.16393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87094496     iterations=    15 aa      2.38900        0.223472        0.934788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42698997     iterations=     9 aa      1.84034        0.121017       -0.536949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43915712     iterations=     9 aa     -1.92569         1.94407        -1.71956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23204402     iterations=     7 aa     0.291436        -1.20918        0.348618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32938153     iterations=    12 aa    -0.948287        -1.92001       -0.147147    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04519948     iterations=    12 aa      2.27071        -1.27644        -1.33853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30534091     iterations=    10 aa      1.17550         1.10136         1.10664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75730262     iterations=    10 aa     0.563460       -0.747803       -0.369398    
guidesymopt> BEST orientation guidesym value     -21.04519948     for aa      1.533572384         1.536483028       -0.4883051232E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7286910     RMS=    0.7812917656E-02
guidesymcheck> mean and sd:         0.4331806046        0.2625405397 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4252169227        0.2648406586 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34066 E=    -120.680605488367     steps=  104 RMS= 0.75294E-02 Markov E=    -120.728691009442     t=     2070.4
guidesymopt> initial guidesym value for identity orientation=    -20.05827545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94928638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82756575     iterations=    13 aa      1.36304        -1.60860       -0.216870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51706002     iterations=    15 aa     0.286831        -2.44384        0.939437    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42819868     iterations=    11 aa     -2.20850       -0.184092E-01    -1.05963    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94928638     iterations=    10 aa      2.04382        0.851479       -0.523061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30840384     iterations=     6 aa     0.472566        -1.88915        -2.01172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51706002     iterations=    13 aa    -0.863689        -2.13431        0.463521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22482949     iterations=    10 aa     -1.03599         1.16344         1.07495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99739346     iterations=     8 aa     0.102625        -2.96660        0.231566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16214372     iterations=    20 aa     -2.36149        0.645499         1.19306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24115080     iterations=     7 aa     -2.83567        0.101300        0.852745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37003050     iterations=     8 aa     -2.44590        0.372116E-01    -1.20162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82756575     iterations=     9 aa    -0.943458        -2.31206        -1.36690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62675184     iterations=     8 aa      1.05398        0.438695         2.12840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16214372     iterations=    18 aa      1.57002        0.653982         3.07156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23506750     iterations=     8 aa    -0.705543E-01     1.49309        0.408614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95236066     iterations=     7 aa     -1.36604        0.449124        0.115885E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06251904     iterations=     9 aa     0.229796E-01    0.162214E-01     1.97213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23506750     iterations=    11 aa     -2.27418        0.495316        -2.12816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62675184     iterations=    15 aa     0.895426       -0.300382        0.826412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95559045     iterations=     8 aa     0.877697         2.91503         1.03152    
guidesymopt> BEST orientation guidesym value     -20.94928638     for aa      1.463437075         1.596574712       -0.3117073007E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6806055     RMS=    0.7529446047E-02
guidesymcheck> mean and sd:         0.4561056238        0.2993547272 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4938355361        1.4938355361       -3.3442209192
guidesymcheck> mean and sd:         0.4435741128        0.2891629619 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34067 E=    -120.363023374650     steps=   92 RMS= 0.73396E-02 Markov E=    -120.680605488367     t=     2070.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34068 E=    -118.917832656432     steps=  173 RMS= 0.68410E-02 Markov E=    -120.680605488367     t=     2070.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34069 E=    -120.527580539410     steps=   72 RMS= 0.78728E-02 Markov E=    -120.680605488367     t=     2070.6
guidesymopt> initial guidesym value for identity orientation=    -20.12919276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09174771    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09174771     iterations=     9 aa     -2.04910         1.84222         1.46153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76187401     iterations=    13 aa     -1.86859         1.19202        0.229742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21698818     iterations=     8 aa     0.958069       -0.648664        -1.42191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76187401     iterations=    15 aa     -2.36184       -0.771379         1.11197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46537152     iterations=     8 aa    -0.997378E-01     1.30367       -0.211666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76187401     iterations=    10 aa     0.974292       -0.172434         1.10626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23354816     iterations=    17 aa     0.709897         2.00953       -0.781056    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09174771     iterations=    13 aa      2.36177       -0.150336        -1.00359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46537152     iterations=    21 aa     -2.35835       -0.627905        -1.86069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36670054     iterations=     8 aa     0.731015       -0.131315         2.16457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76187401     iterations=    10 aa      2.02966         1.96664        -1.42577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12971082     iterations=    12 aa    -0.273632        -2.89990        0.209215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83046305     iterations=    14 aa    -0.250524         1.07603        -1.16969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55811038     iterations=    11 aa     -1.81504       -0.897377       -0.550791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58183311     iterations=     9 aa     -2.26166       -0.470425       -0.550799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18289897     iterations=    14 aa     0.259581       -0.482453         2.10406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83046305     iterations=    17 aa     -1.10084       -0.854248         2.39105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50934556     iterations=    13 aa      1.38242       -0.739252       -0.781605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34676075     iterations=     8 aa     0.271524         1.50791       -0.495463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58183311     iterations=    19 aa     -2.37786        0.750324        -1.02404    
guidesymopt> BEST orientation guidesym value     -21.09174771     for aa     -2.049098139         1.842219654         1.461532399     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5275805     RMS=    0.7872841032E-02
guidesymcheck> mean and sd:         0.4358895196        0.2752701628 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4496689801        0.3073878917 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34070 E=    -119.879138451241     steps=  112 RMS= 0.79895E-02 Markov E=    -120.527580539410     t=     2070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34071 E=    -119.552551053969     steps=   71 RMS= 0.65320E-02 Markov E=    -120.527580539410     t=     2070.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34072 E=    -120.020343688093     steps=   88 RMS= 0.72771E-02 Markov E=    -120.527580539410     t=     2070.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34073 E=    -120.603083803096     steps=   82 RMS= 0.60609E-02 Markov E=    -120.527580539410     t=     2070.9
guidesymopt> initial guidesym value for identity orientation=    -20.00998981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98139038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53514695     iterations=     9 aa     -1.11840        0.590422        0.517735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28227332     iterations=     9 aa     -1.05604       -0.859540       -0.555096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09436100     iterations=     9 aa     0.668976         3.15927        0.195971    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98139038     iterations=    10 aa      1.82267         1.20442       -0.280267    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17589979     iterations=     9 aa      1.08125        -1.28993        -2.02183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75962462     iterations=    11 aa     -1.05666        0.200999        0.900402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34389547     iterations=    18 aa     -1.50941        0.731238       -0.674015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75962462     iterations=    13 aa     -1.13606       -0.125604         1.43292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49831280     iterations=    23 aa      1.79267         1.16720        -1.35584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49831280     iterations=     9 aa      2.22559        0.666972        -1.65664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26219700     iterations=     7 aa     0.952657E-01   -0.591127       -0.298538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75962462     iterations=    11 aa      2.24016        0.601981         1.07221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48839391     iterations=     8 aa      1.40206        -1.34665         1.50964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63701975     iterations=    23 aa    -0.801273         2.13672       -0.459515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09436100     iterations=     8 aa      1.74746        -2.42480       -0.181258E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49831280     iterations=     9 aa     -1.26819       -0.800233        -1.77415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46953730     iterations=     9 aa    -0.200514        0.928584         1.27464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46953730     iterations=    20 aa     -2.59958        0.658556        -1.23296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15111822     iterations=     8 aa     0.495411        0.285520        -2.86037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09436100     iterations=     6 aa    -0.921262E-01    0.122466       -0.117038    
guidesymopt> BEST orientation guidesym value     -20.98139038     for aa    -0.7933598150       -0.5702783076       -0.3797407124     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6030838     RMS=    0.6060883438E-02
guidesymcheck> mean and sd:         0.4478436910        0.3084085114 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4393667388        0.2872198013 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34074 E=    -119.760241103875     steps=  172 RMS= 0.56807E-02 Markov E=    -120.603083803096     t=     2071.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34075 E=    -120.603057979042     steps=   59 RMS= 0.69575E-02 Markov E=    -120.603083803096     t=     2071.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34076 E=    -119.480777228430     steps=  102 RMS= 0.77188E-02 Markov E=    -120.603057979042     t=     2071.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34077 E=    -120.602678563649     steps=   70 RMS= 0.67293E-02 Markov E=    -120.603057979042     t=     2071.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34078 E=    -120.536656218556     steps=  130 RMS= 0.61536E-02 Markov E=    -120.602678563649     t=     2071.2
guidesymopt> initial guidesym value for identity orientation=    -20.16110498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11729316    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11729316     iterations=     7 aa     -1.08971        0.724081        -2.53227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59193150     iterations=    17 aa     0.976674E-01    -2.31015         1.03672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73503374     iterations=     8 aa    -0.247747        0.925402       -0.852899    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11729316     iterations=    18 aa      2.17231        0.636825       -0.588857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59193150     iterations=    20 aa     0.799395        -2.33260         1.30063    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11729316     iterations=     9 aa     -1.47884         2.17751         1.30826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13170661     iterations=    18 aa     0.183093       -0.584214        0.696152E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43417426     iterations=     9 aa     -2.59440       -0.134763         1.84928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59193150     iterations=    13 aa      1.13370       -0.632070        -2.14559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21375447     iterations=    12 aa     -1.10460        -2.14047        0.941571E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11729316     iterations=     8 aa     -1.10735        0.455982        -2.19905    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59547187     iterations=    15 aa     -1.51485        -1.50001        0.216326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43417426     iterations=    12 aa    -0.868863         1.74650        0.605092    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11729316     iterations=    14 aa    -0.716491       -0.615674       -0.204943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21375447     iterations=     7 aa    -0.375707        0.789235         1.93738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21375447     iterations=     9 aa    -0.557054        0.758093         2.28765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73503374     iterations=    19 aa     0.101930         1.02681        -1.51238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73503374     iterations=    14 aa    -0.968634        0.201288         1.18849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59193150     iterations=    13 aa      1.08791        0.860853E-01    -1.11802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01452778     iterations=     9 aa    -0.703789        -2.67771       -0.307817    
guidesymopt> BEST orientation guidesym value     -21.11729316     for aa     -1.478837521         2.177510716         1.308263796     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5366562     RMS=    0.6153623516E-02
guidesymcheck> mean and sd:         0.3909573116        0.2542015116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3952684746        0.2740504797 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34079 E=    -119.259960183367     steps=   99 RMS= 0.65871E-02 Markov E=    -120.536656218556     t=     2071.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34080 E=    -119.045489911240     steps=   68 RMS= 0.67229E-02 Markov E=    -120.536656218556     t=     2071.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34081 E=    -119.692385369841     steps=  120 RMS= 0.78732E-02 Markov E=    -120.536656218556     t=     2071.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34082 E=    -119.788969139821     steps=  132 RMS= 0.73810E-02 Markov E=    -120.536656218556     t=     2071.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34083 E=    -119.843427971289     steps=  151 RMS= 0.72961E-02 Markov E=    -120.536656218556     t=     2071.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34084 E=    -119.928554399578     steps=   85 RMS= 0.66491E-02 Markov E=    -120.536656218556     t=     2071.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34085 E=    -120.006112403265     steps=  101 RMS= 0.77131E-02 Markov E=    -120.536656218556     t=     2071.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34086 E=    -120.222647347509     steps=  125 RMS= 0.72538E-02 Markov E=    -120.536656218556     t=     2071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34087 E=    -119.929296667022     steps=   65 RMS= 0.74890E-02 Markov E=    -120.536656218556     t=     2071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34088 E=    -119.444565376433     steps=   64 RMS= 0.63951E-02 Markov E=    -120.536656218556     t=     2071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34089 E=    -120.530826801302     steps=   85 RMS= 0.59962E-02 Markov E=    -120.536656218556     t=     2071.9
guidesymopt> initial guidesym value for identity orientation=    -20.06346914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15490471    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15490471     iterations=    14 aa      1.51484         1.57542       -0.421245E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67121269     iterations=    20 aa     -1.11353       -0.676013         2.35260    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29397624     iterations=    11 aa     -2.13794       -0.922748         1.42574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43001473     iterations=     8 aa      1.03234        0.117154         1.42104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56793800     iterations=    19 aa     0.926209        0.470747       -0.263423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29397624     iterations=    11 aa     -2.16542       -0.613058         1.29386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11445005     iterations=    14 aa      1.96636        0.401588        -1.18192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13447504     iterations=     8 aa    -0.128699       -0.612985       -0.950763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12948218     iterations=     9 aa     -1.54326       -0.717305       -0.499575    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15490471     iterations=    13 aa    -0.235395       -0.964698        0.900451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43001473     iterations=     7 aa     -1.64959         1.45227       -0.686643E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15490471     iterations=     7 aa      2.38318       -0.278477        -1.01767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03161954     iterations=    13 aa     -3.10470        0.572855       -0.244117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06091284     iterations=     7 aa    -0.326126        0.372033         1.20547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04226742     iterations=     9 aa    -0.909543       -0.133210        -2.57415    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15490471     iterations=     8 aa     0.932224        -1.00736         2.63613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56793800     iterations=    14 aa     0.274389         1.08589         1.27881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19216245     iterations=     8 aa     0.806428         1.75736       -0.600990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27095983     iterations=    12 aa     -1.99192       -0.203637E-01     2.21894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38112345     iterations=     9 aa     0.758508        0.855002       -0.336127    
guidesymopt> BEST orientation guidesym value     -21.15490471     for aa     0.1060073276         2.289451768        0.7490698889     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5308268     RMS=    0.5996222469E-02
guidesymcheck> mean and sd:         0.3847395778        0.2525469050 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4080430105        0.3093473191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3547595406        1.9773493617       -3.5101167625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34090 E=    -120.564658334574     steps=   53 RMS= 0.73660E-02 Markov E=    -120.530826801302     t=     2071.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.06316649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14079035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26599581     iterations=    15 aa      2.29886        0.127169         1.99941    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14079035     iterations=    22 aa     0.215017         2.27800        0.684853    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25763526     iterations=    11 aa     0.630203         2.14587        -1.82772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24418349     iterations=    15 aa     0.487134       -0.159826        -2.10243    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14079035     iterations=     9 aa      1.94130         1.08607       -0.377447    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25763526     iterations=    12 aa     0.734495        -1.25419       -0.921458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66905468     iterations=    13 aa    -0.815044        -2.33216        -1.07343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25371391     iterations=     6 aa    -0.511732        -2.34453       -0.495520E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08869195     iterations=     7 aa     0.821829E-01    -2.15086        -1.67380    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14079035     iterations=    25 aa     -1.06030         2.27917         1.17349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25763526     iterations=    12 aa      1.29304       -0.515433        0.174800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25815398     iterations=    22 aa     -1.69281         1.07887        0.257202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01573642     iterations=    11 aa     0.112028        0.133431        -1.15770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24418349     iterations=    12 aa     0.444229        0.628124E-01    -1.20577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45643738     iterations=     7 aa      2.01313       -0.956341        -1.36629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51673469     iterations=    12 aa     0.185473        -2.37235         1.13545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66905468     iterations=    17 aa    -0.803583        0.491365        0.568246    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14079035     iterations=    12 aa     0.536306        -1.05947         2.16214    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14079035     iterations=     8 aa    -0.964755       -0.251870        -1.09439    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14079035     iterations=    11 aa     -1.09369        0.821084        -2.67413    
guidesymopt> BEST orientation guidesym value     -21.14079035     for aa     -1.093692887        0.8210836250        -2.674130705     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5646583     RMS=    0.7366049582E-02
guidesymcheck> mean and sd:         0.4233002352        0.3230431390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4352164895        1.4352164895       -3.4834216225
guidesymcheck> mean and sd:         0.3886730480        0.2547670966 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34091 E=    -120.054250703374     steps=  102 RMS= 0.59169E-02 Markov E=    -120.564658334574     t=     2072.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34092 E=    -119.288886165261     steps=  134 RMS= 0.76050E-02 Markov E=    -120.564658334574     t=     2072.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34093 E=    -119.933305151309     steps=   74 RMS= 0.78106E-02 Markov E=    -120.564658334574     t=     2072.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34094 E=    -119.729515731244     steps=   71 RMS= 0.74086E-02 Markov E=    -120.564658334574     t=     2072.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34095 E=    -119.942757323755     steps=   69 RMS= 0.69986E-02 Markov E=    -120.564658334574     t=     2072.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34096 E=    -120.210930379823     steps=   67 RMS= 0.61970E-02 Markov E=    -120.564658334574     t=     2072.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34097 E=    -119.587312903415     steps=   73 RMS= 0.70820E-02 Markov E=    -120.564658334574     t=     2072.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34098 E=    -119.806957089701     steps=  111 RMS= 0.73353E-02 Markov E=    -120.564658334574     t=     2072.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34099 E=    -120.604378651607     steps=  122 RMS= 0.77202E-02 Markov E=    -120.564658334574     t=     2072.5
guidesymopt> initial guidesym value for identity orientation=    -19.68732580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82710249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87763765     iterations=    12 aa    -0.118315         1.54104       -0.528005E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84933578     iterations=     7 aa    -0.549135         1.10164        0.409240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44815551     iterations=    12 aa     0.620222        -2.10293       -0.575982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93489664     iterations=     9 aa      1.09884        -2.31591        0.792802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87771324     iterations=     6 aa     -2.23965        0.536411         1.66141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82428277     iterations=    13 aa     0.248659        -1.63753        -2.08846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26444258     iterations=    17 aa     0.789370        0.780895       -0.112402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78934740     iterations=    16 aa      2.85187         1.48152        0.234976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84933578     iterations=    17 aa    -0.972423        -1.79874       -0.946729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92290544     iterations=     8 aa     -1.63777        -1.33176         1.53695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44815551     iterations=    12 aa    -0.882056        -2.29051        -1.23382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95181217     iterations=    13 aa     -1.81597        -2.23311        0.219882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32949218     iterations=    15 aa     -2.24698        0.531631       -0.975278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24005837     iterations=    14 aa     0.908331       -0.279967        0.548281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79667085     iterations=     9 aa     0.447006        -2.69146       -0.184028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26444258     iterations=    21 aa      1.86551        -1.84615         1.62448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88403844     iterations=    11 aa      1.17821       -0.273596         1.10151    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82710249     iterations=     8 aa    -0.286625       -0.920499        0.781966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88403844     iterations=    11 aa      1.24728       -0.926098E-01     1.36870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85595383     iterations=     8 aa     0.244821        0.965971       -0.973534    
guidesymopt> BEST orientation guidesym value     -20.82710249     for aa      1.427363130         1.679857748        0.2309857453E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6043787     RMS=    0.7720172450E-02
guidesymcheck> mean and sd:         0.4161922179        0.2701785479 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2914335010        1.2914335010       -3.3796547252
guidesymcheck> mean and sd:         0.4222553550        0.3006503557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4572148942        1.9761784265       -3.8212615308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34100 E=    -119.412134980515     steps=  119 RMS= 0.65673E-02 Markov E=    -120.604378651607     t=     2072.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34101 E=    -120.252144425256     steps=   90 RMS= 0.53867E-02 Markov E=    -120.604378651607     t=     2072.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34102 E=    -120.064322387791     steps=   73 RMS= 0.50865E-02 Markov E=    -120.604378651607     t=     2072.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34103 E=    -119.472662095737     steps=   96 RMS= 0.72425E-02 Markov E=    -120.604378651607     t=     2072.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34104 E=    -120.076297574925     steps=  129 RMS= 0.70443E-02 Markov E=    -120.604378651607     t=     2072.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34105 E=    -120.556163289205     steps=   88 RMS= 0.73446E-02 Markov E=    -120.604378651607     t=     2072.9
guidesymopt> initial guidesym value for identity orientation=    -19.75970544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79693939    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79693939     iterations=    15 aa    -0.267953         2.35279        0.892871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26076095     iterations=    15 aa     -2.25783        0.573195        -1.31208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23135947     iterations=    15 aa     0.933508        0.260789         1.24746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22180583     iterations=    14 aa     -1.01322        -1.92068        0.471690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32552782     iterations=     8 aa    -0.275949        -1.11080        -2.23184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86880465     iterations=    11 aa     -1.31622         1.23800        -1.22655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59935165     iterations=    11 aa     -1.17676       -0.805556         2.43506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89794311     iterations=    12 aa     -2.20809        0.580804         1.60715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87192472     iterations=    10 aa     -2.46543         1.05329        0.624857    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79693939     iterations=    20 aa    -0.641544         2.34893         1.03259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80018865     iterations=     9 aa     -1.13894        0.670177       -0.998847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96420856     iterations=    13 aa    -0.541338         1.46758        0.394460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86880465     iterations=    13 aa     0.748302E-02     2.38269        -2.19659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22180583     iterations=    25 aa      3.26485       -0.900381         1.51790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04398846     iterations=    13 aa     0.648611         1.79636         1.22852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59935165     iterations=    12 aa     0.335067        -2.16384       -0.744006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80018865     iterations=    11 aa     0.180731         2.42379         1.75217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96420856     iterations=    11 aa     0.108017        -1.58733       -0.555852E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79732689     iterations=    16 aa      1.49581         2.26030       -0.340042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89766601     iterations=    11 aa     0.608150         1.77142       -0.698823    
guidesymopt> BEST orientation guidesym value     -20.79693939     for aa    -0.6415442171         2.348926566         1.032587059     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5561633     RMS=    0.7344564263E-02
guidesymcheck> mean and sd:         0.4127458342        0.2320486703 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316109359        0.2936203445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5042976736        2.0538341088       -3.7950935318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34106 E=    -120.728740335118     steps=  106 RMS= 0.78029E-02 Markov E=    -120.556163289205     t=     2072.9
guidesymopt> initial guidesym value for identity orientation=    -19.95830246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01460318    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37196147     iterations=     8 aa     0.487270        0.994995        0.107453    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45787034     iterations=     8 aa    -0.807382        0.645444        0.993891E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15438817     iterations=    13 aa    -0.536298         1.46890        0.366282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01460318     iterations=     8 aa     0.382840E-01    0.654233E-01    -2.12890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88737601     iterations=    23 aa      1.45198         1.05894        0.369153    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45787034     iterations=     9 aa      2.01833       -0.719411        0.458966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01278440     iterations=    14 aa     0.523385       -0.344926        0.722952    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70231687     iterations=    13 aa     0.217768         2.27415        0.726252    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70231687     iterations=    13 aa     -1.11145        0.268889        -1.91595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01460318     iterations=     7 aa    -0.825104E-01   -0.305820E-01     2.77945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68879581     iterations=     9 aa     -1.48830         1.65225       -0.273623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01460318     iterations=    22 aa     0.856522        -2.95978       -0.240877E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67262120     iterations=     6 aa    -0.672385        -1.01173         1.55979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27971072     iterations=    11 aa      1.91277       -0.493187        0.590036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07168236     iterations=    10 aa     0.908200        -1.03391        -2.76087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68879581     iterations=    13 aa     0.297664         2.47488        -1.11683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07168236     iterations=     7 aa     -2.24480       -0.386314       -0.562507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02592208     iterations=    12 aa    -0.183287       -0.206946       -0.427031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79202772     iterations=     6 aa     0.626530        -1.46144         1.65121    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70231687     iterations=    20 aa     -1.08838        0.821201        -2.61385    
guidesymopt> BEST orientation guidesym value     -20.70231687     for aa     -1.111447157        0.2688890616        -1.915954180     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7287403     RMS=    0.7802903050E-02
guidesymcheck> mean and sd:         0.4281144536        0.2842320737 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4535958880        0.3182229677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4125652635        2.5599041272       -3.5462447248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34107 E=    -120.728374508222     steps=   88 RMS= 0.55300E-02 Markov E=    -120.728740335118     t=     2073.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34108 E=    -120.294109005065     steps=  112 RMS= 0.66778E-02 Markov E=    -120.728374508222     t=     2073.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34109 E=    -118.478872817500     steps=   81 RMS= 0.62244E-02 Markov E=    -120.728374508222     t=     2073.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34110 E=    -120.250770441292     steps=   96 RMS= 0.68477E-02 Markov E=    -120.728374508222     t=     2073.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34111 E=    -120.322944542171     steps=   90 RMS= 0.79994E-02 Markov E=    -120.728374508222     t=     2073.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34112 E=    -119.305871284561     steps=  125 RMS= 0.74560E-02 Markov E=    -120.728374508222     t=     2073.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34113 E=    -120.278604610671     steps=   78 RMS= 0.74710E-02 Markov E=    -120.728374508222     t=     2073.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34114 E=    -120.480236619334     steps=   86 RMS= 0.54391E-02 Markov E=    -120.728374508222     t=     2073.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34115 E=    -120.517899110251     steps=  140 RMS= 0.63150E-02 Markov E=    -120.728374508222     t=     2073.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34116 E=    -120.890414140117     steps=   74 RMS= 0.65958E-02 Markov E=    -120.728374508222     t=     2073.5
guidesymopt> initial guidesym value for identity orientation=    -20.09158899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59727886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35790476     iterations=     8 aa     -2.12532       -0.396740        -2.11217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08991546     iterations=     8 aa    -0.535320E-01   -0.269167        0.357106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19962724     iterations=    13 aa     -3.16230       -0.216794E-01   -0.145294    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79950287     iterations=    13 aa    -0.407835       -0.898236        0.537409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75407107     iterations=    15 aa     0.422836         2.49207        -1.15699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08991546     iterations=     9 aa    -0.183754E-01   -0.276753        0.615488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18825976     iterations=    11 aa     0.938578       -0.736835       -0.904177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16532762     iterations=    18 aa    -0.922427        -1.58160         1.32431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75407107     iterations=     9 aa     0.328368       -0.935823        -1.20261    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79950287     iterations=     9 aa     -1.14763        0.300789        -2.00669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62298569     iterations=    11 aa    -0.309953        -2.32892        -1.19670    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79950287     iterations=    11 aa    -0.439283       -0.879804        0.469744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62298569     iterations=    16 aa    -0.557160        0.929909       -0.689489    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79950287     iterations=    15 aa     0.545057E-01     2.27865        0.772112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18825976     iterations=     9 aa    -0.490833         2.30534        -1.42217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18825976     iterations=     9 aa     -1.50504         1.43825       -0.768286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62298569     iterations=    17 aa      2.15161       -0.164509        0.685256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62298569     iterations=    11 aa    -0.904451        0.555683        0.177669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62298569     iterations=    15 aa    -0.637759        0.863293       -0.515750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59713405     iterations=    16 aa     0.790572        0.738362       -0.136522    
guidesymopt> BEST orientation guidesym value     -20.79950287     for aa    -0.4392827895       -0.8798043752        0.4697442310     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8904141     RMS=    0.6595756116E-02
guidesymcheck> mean and sd:         0.4332554941        0.2930389064 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7223269479        1.7223269479       -3.4234633379
guidesymcheck> mean and sd:         0.4189207486        0.2403162238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.2063483890        2.9286753369       -3.4234633379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34117 E=    -120.847683746755     steps=  105 RMS= 0.76721E-02 Markov E=    -120.890414140117     t=     2073.6
guidesymopt> initial guidesym value for identity orientation=    -19.71452445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33846457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09070619     iterations=    11 aa      1.71557        0.910681        -1.81049    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36148419     iterations=    12 aa     0.937463        0.645083         2.17319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83167171     iterations=    10 aa     -1.57659       -0.279292        0.694958E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61438427     iterations=    16 aa     -1.15993         2.24526         1.13957    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93039052     iterations=    12 aa     0.296151        0.546914E-01   -0.500261E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09070619     iterations=    14 aa     0.986767         1.39351        -1.16095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36148419     iterations=    10 aa     0.885197       -0.243452        0.586251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36148419     iterations=     9 aa     0.945131       -0.436718E-01    0.997754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26751627     iterations=    23 aa      2.99100       -0.896899         1.70798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26751627     iterations=     9 aa     0.880355        0.637747       -0.426437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92315805     iterations=     7 aa     0.931304       -0.647257        -1.87367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92505101     iterations=     8 aa      1.07889        0.951972         1.24955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36633257     iterations=    15 aa    -0.895771        0.593968        0.905254E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26751627     iterations=    21 aa    -0.398496         1.20773         1.81888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36633257     iterations=     9 aa      1.68349         2.05314         1.57937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93039052     iterations=     8 aa     -2.37743        -1.58547        0.160940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36148419     iterations=     9 aa     0.692979E-01    -1.03358        -1.69832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88998365     iterations=    18 aa      1.31831         1.47675        -1.21321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85550108     iterations=     8 aa    -0.634880        -1.27925         1.23349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33846457     iterations=    13 aa      2.22243        -1.32228        -1.13527    
guidesymopt> BEST orientation guidesym value     -20.61438427     for aa     -1.159928316         2.245255687         1.139574638     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8476837     RMS=    0.7672133361E-02
guidesymcheck> mean and sd:         0.4255195296        0.3048192347 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.4005488617        1.4005488617       -3.3305273160
      47        1.5178356243        1.5178356243       -3.1989126320
guidesymcheck> suggest replacing atom       47 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34118 E=     -120.8262207304 steps=   54 RMS= 0.59961E-02                               t=     2073.7
guidesymcheck> suggest replacing atom       29 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34119 E=     -119.6011135520 steps=  129 RMS= 0.74631E-02                               t=     2073.8
guidesymcheck> mean and sd:         0.4604270887        0.3677540842 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0463355672        3.4468844289       -3.0809186165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34120 E=    -120.010433187269     steps=  132 RMS= 0.37943E-02 Markov E=    -120.847683746755     t=     2073.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34121 E=    -120.847960871994     steps=   78 RMS= 0.53172E-02 Markov E=    -120.847683746755     t=     2073.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34122 E=    -120.847893416102     steps=   96 RMS= 0.71597E-02 Markov E=    -120.847960871994     t=     2073.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34123 E=    -120.314132859679     steps=  106 RMS= 0.72005E-02 Markov E=    -120.847893416102     t=     2074.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34124 E=    -119.567798927507     steps=  114 RMS= 0.69978E-02 Markov E=    -120.847893416102     t=     2074.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34125 E=    -120.042629670269     steps=  137 RMS= 0.72768E-02 Markov E=    -120.847893416102     t=     2074.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34126 E=    -120.244658644419     steps=   55 RMS= 0.73900E-02 Markov E=    -120.847893416102     t=     2074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34127 E=    -118.929548402825     steps=   91 RMS= 0.72055E-02 Markov E=    -120.847893416102     t=     2074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34128 E=    -120.182826197041     steps=   98 RMS= 0.66796E-02 Markov E=    -120.847893416102     t=     2074.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34129 E=    -120.708280425335     steps=   64 RMS= 0.66591E-02 Markov E=    -120.847893416102     t=     2074.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34130 E=    -119.957837629631     steps=  122 RMS= 0.79989E-02 Markov E=    -120.847893416102     t=     2074.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34131 E=    -120.378843618694     steps=   76 RMS= 0.77988E-02 Markov E=    -120.847893416102     t=     2074.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34132 E=    -120.345132091077     steps=  113 RMS= 0.41218E-02 Markov E=    -120.847893416102     t=     2074.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34133 E=    -120.359361504652     steps=  108 RMS= 0.74798E-02 Markov E=    -120.847893416102     t=     2074.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34134 E=    -118.652393296508     steps=   95 RMS= 0.77427E-02 Markov E=    -120.847893416102     t=     2074.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34135 E=    -120.299253758972     steps=   82 RMS= 0.77069E-02 Markov E=    -120.847893416102     t=     2074.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34136 E=    -119.967818909392     steps=  112 RMS= 0.68255E-02 Markov E=    -120.847893416102     t=     2074.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34137 E=    -119.985821738563     steps=  109 RMS= 0.68457E-02 Markov E=    -120.847893416102     t=     2074.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34138 E=    -118.861463537919     steps=   73 RMS= 0.72179E-02 Markov E=    -120.847893416102     t=     2074.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34139 E=    -119.970640723218     steps=  106 RMS= 0.73364E-02 Markov E=    -120.847893416102     t=     2074.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34140 E=    -120.042392301795     steps=   86 RMS= 0.74533E-02 Markov E=    -120.847893416102     t=     2074.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34141 E=    -120.933017041667     steps=   93 RMS= 0.78017E-02 Markov E=    -120.847893416102     t=     2075.0
guidesymopt> initial guidesym value for identity orientation=    -19.67511660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53162983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07995207     iterations=     8 aa    -0.529307        -2.21745        -1.34044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72959280     iterations=     9 aa     0.638162       -0.222684         1.69266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66637738     iterations=     8 aa     0.899133       -0.741493        0.797584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86482107     iterations=    12 aa     -1.14375       -0.696806        0.132617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75759162     iterations=    13 aa     0.283062         1.79766         2.34823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26543398     iterations=    14 aa      1.07621       -0.130234        -1.66649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26927318     iterations=    18 aa      1.25350       -0.346004        -1.95594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14566133     iterations=    14 aa     -2.21308        0.517566        0.294037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90571541     iterations=    17 aa    -0.749296         1.43466        0.511930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90571541     iterations=    15 aa    -0.442729         1.53588        0.201155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90571541     iterations=     8 aa      1.23082        -1.10189         1.07610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72959280     iterations=     7 aa     0.421998         2.56340       -0.397787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26927318     iterations=    12 aa    -0.532946         1.20994         2.03154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26543398     iterations=    15 aa     0.895009        -1.37039        -3.11383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14566133     iterations=     9 aa    -0.368869        -1.15548        -2.50809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07995207     iterations=    12 aa     -1.29468       -0.330788         1.65139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86482107     iterations=    11 aa     -1.22537       -0.538991       -0.920744E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53162983     iterations=    12 aa      2.35669        -1.27285        -1.31560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26927318     iterations=    14 aa     0.480751        0.972260        0.497353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.33141112     iterations=    11 aa      1.64437         1.04638         1.80850    
guidesymopt> BEST orientation guidesym value     -20.53162983     for aa      1.898141672         1.192182282       -0.3705458317     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9330170     RMS=    0.7801694820E-02
guidesymcheck> mean and sd:         0.4400151158        0.2942754813 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4852799913        0.3603749033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7842859103        2.2501659419       -3.0306424800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34142 E=    -120.406022805764     steps=  104 RMS= 0.74731E-02 Markov E=    -120.933017041667     t=     2075.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34143 E=    -119.832312508990     steps=  124 RMS= 0.66411E-02 Markov E=    -120.933017041667     t=     2075.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34144 E=    -119.266389986090     steps=   97 RMS= 0.79555E-02 Markov E=    -120.933017041667     t=     2075.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34145 E=    -120.932995393968     steps=  118 RMS= 0.64289E-02 Markov E=    -120.933017041667     t=     2075.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34146 E=    -120.930524673666     steps=   98 RMS= 0.76603E-02 Markov E=    -120.932995393968     t=     2075.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34147 E=    -120.933814294131     steps=   79 RMS= 0.53962E-02 Markov E=    -120.930524673666     t=     2075.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34148 E=    -120.292453659151     steps=   66 RMS= 0.59728E-02 Markov E=    -120.933814294131     t=     2075.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34149 E=    -120.930253880942     steps=   98 RMS= 0.59420E-02 Markov E=    -120.933814294131     t=     2075.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34150 E=    -120.825545618607     steps=   93 RMS= 0.53180E-02 Markov E=    -120.930253880942     t=     2075.5
guidesymopt> initial guidesym value for identity orientation=    -19.63625227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63165586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25088361     iterations=    12 aa     -1.97051         1.26653        0.120937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76269198     iterations=    13 aa     0.255482        0.107578        0.541793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18122102     iterations=    11 aa      1.97678         1.55456         1.33594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82123045     iterations=     6 aa     -1.14728        -2.00226        0.689022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25088361     iterations=    12 aa     -2.34911        -1.20422         1.02966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17589291     iterations=    14 aa    -0.850890         1.09681         2.14462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20163218     iterations=     9 aa      1.58369        -1.22613        0.319200    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63165586     iterations=    16 aa     0.650980       -0.996278         2.24387    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63165586     iterations=     9 aa     -1.27404         2.19746         1.17514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71467134     iterations=    11 aa     0.972912       -0.649267        0.980370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77368231     iterations=    13 aa    -0.623852         1.15758        0.201796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98481185     iterations=    10 aa      1.29299        -1.09989         1.44495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19387180     iterations=    18 aa      1.23280       -0.653007        -2.49096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78124763     iterations=    10 aa     0.469946        0.161866       -0.999555    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63165586     iterations=     9 aa     -1.13430        0.417803        -2.30669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88207484     iterations=     8 aa      1.74340        0.471571       -0.316940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25088361     iterations=    13 aa     -2.33530        0.503602        0.468731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56182537     iterations=     6 aa      1.26063         1.93122         1.01847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88207484     iterations=    11 aa    -0.447420        -1.40144         1.29141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10084562     iterations=    11 aa      1.12352         1.31418        -1.27390    
guidesymopt> BEST orientation guidesym value     -20.63165586     for aa      2.240162464        0.5785160674       -0.7133091594     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8255456     RMS=    0.5318038025E-02
guidesymcheck> mean and sd:         0.4256215428        0.2995677589 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6222407576        1.6222407576       -3.4370860659
guidesymcheck> mean and sd:         0.4594881905        0.3739432100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0703350838        3.6925758414       -3.4370860659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34151 E=    -120.847087473261     steps=   75 RMS= 0.69028E-02 Markov E=    -120.825545618607     t=     2075.6
guidesymopt> initial guidesym value for identity orientation=    -19.61141534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62275163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20738908     iterations=     9 aa      1.66615        -1.36003       -0.406297E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20738908     iterations=    13 aa      2.20141       -0.254062        0.610443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73308353     iterations=     8 aa      1.11669         1.47472       -0.159503    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62275163     iterations=    11 aa      2.40197        0.371377E-01   -0.932362    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62275163     iterations=    25 aa      2.42471       -0.981732E-01   -0.982591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22055905     iterations=    12 aa     -1.11205        0.997107         2.40995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19671090     iterations=    10 aa     -2.28175        0.931942        -1.38761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20738908     iterations=    17 aa      1.73818        -1.26636        0.232453E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62275163     iterations=    10 aa    -0.932546       -0.295245        -1.11634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29786432     iterations=    10 aa      2.05630         2.08288        -1.30160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09090467     iterations=    10 aa     -1.49069        -1.07552        -1.62655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31465020     iterations=     9 aa     -1.05612        0.541809        0.764125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87434899     iterations=     7 aa     -2.12628         1.07274       -0.919238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09090467     iterations=    12 aa      1.57263       -0.826874         1.46025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.51335027     iterations=    10 aa      1.28014        -2.04559        -1.18532    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62275163     iterations=    14 aa     0.868160         2.05796        0.286949    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.62275163     iterations=    15 aa    -0.997396       -0.160023        -1.38602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22055905     iterations=    18 aa    -0.680028         1.13270         1.92291    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09090467     iterations=    11 aa     0.817509        -1.37656        0.635672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13628156     iterations=     6 aa     0.218661        0.910808         1.09291    
guidesymopt> BEST orientation guidesym value     -20.62275163     for aa    -0.9325460135       -0.2952445100        -1.116337721     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8470875     RMS=    0.6902774343E-02
guidesymcheck> mean and sd:         0.4532340646        0.3759254150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9676341262        1.9676341262       -3.3337818603
guidesymcheck> mean and sd:         0.4289371902        0.3111611320 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.3822956016        3.3499297278       -3.3337818603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34152 E=    -120.842580328040     steps=   74 RMS= 0.53174E-02 Markov E=    -120.847087473261     t=     2075.7
guidesymopt> initial guidesym value for identity orientation=    -19.78272014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77563566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90048568     iterations=    13 aa    -0.470828        -2.81698       -0.499366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97728699     iterations=    11 aa    -0.395665         1.98787        -1.27185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84880731     iterations=    18 aa     -2.27285        0.236728         1.19057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96111356     iterations=     7 aa    -0.190873       -0.657612        -1.11504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25005086     iterations=    14 aa    -0.520912         2.33176       -0.908219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35605763     iterations=    12 aa     -1.81339        0.819790         3.10950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21268258     iterations=    10 aa     -1.13565       -0.309852         1.55350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96111356     iterations=    15 aa    -0.369279       -0.625537        -1.59504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36318658     iterations=    14 aa     0.894369       -0.165131         1.10978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36318658     iterations=    19 aa    -0.716725         2.22035       -0.496127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76954990     iterations=    17 aa     0.967986        0.570166        -1.94841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97678005     iterations=    19 aa     -1.34131        0.853392        -1.70888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52018695     iterations=    11 aa     -1.21039        0.322782         1.12297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91410906     iterations=     9 aa     -1.92525        -2.18970        0.262124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36318658     iterations=     7 aa     0.892611       -0.169614         1.10012    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77563566     iterations=    17 aa      1.38507         1.74355        0.262302E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91410906     iterations=    12 aa     0.224117        0.189324         1.08559    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77563566     iterations=    15 aa    -0.277997       -0.895534        0.731592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52018695     iterations=    10 aa    -0.801069        0.863633        0.139086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35605763     iterations=    16 aa     0.592937        0.921831        0.316867    
guidesymopt> BEST orientation guidesym value     -20.77563566     for aa    -0.2779972345       -0.8955337713        0.7315918446     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8425803     RMS=    0.5317377781E-02
guidesymcheck> mean and sd:         0.4752069537        0.3932958846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7402332118        1.7402332118       -3.3349447555
guidesymcheck> mean and sd:         0.4520962321        0.3474634645 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34153 E=    -120.762293142755     steps=   61 RMS= 0.65905E-02 Markov E=    -120.842580328040     t=     2075.7
guidesymopt> initial guidesym value for identity orientation=    -19.88676707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83080925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28040278     iterations=    11 aa     -1.41998         1.77173       -0.450100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28040278     iterations=     6 aa     -2.01732        -1.51693         1.11289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07220706     iterations=    16 aa     -1.25342       -0.527244       -0.131683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06982136     iterations=     9 aa     -1.31257        -2.06914       -0.769927E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02376207     iterations=    10 aa     0.380365        -1.62080        -2.10964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02376207     iterations=     8 aa      1.12828        0.806480         1.14671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16044111     iterations=    12 aa    -0.355105         1.52878        0.179747    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83080925     iterations=    13 aa      1.58376       -0.630741         3.24962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02703506     iterations=    10 aa      2.17928         1.75618       -0.833153    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83080925     iterations=    20 aa      2.23367        -1.65022        -1.39234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85884695     iterations=    10 aa      1.99338         1.02541        -1.60304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91274715     iterations=    17 aa     -1.57883        -2.20219       -0.484621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07220706     iterations=     8 aa      1.64029        -1.34045        -1.56933    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83080925     iterations=    10 aa     0.799671       -0.977548         2.46194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01349221     iterations=    21 aa    -0.843932E-01    0.373349         1.03333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01152883     iterations=    11 aa     0.475964        -1.43116        -1.31123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06982136     iterations=     9 aa     0.978138E-01    0.698977        0.650441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01349221     iterations=    12 aa    -0.216738        0.352197         1.68308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07220706     iterations=     8 aa     -1.20533         1.24620        -2.05599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40592683     iterations=     8 aa     -1.27955       -0.847260         2.19031    
guidesymopt> BEST orientation guidesym value     -20.83080925     for aa     0.7996713834       -0.9775479096         2.461938334     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7622931     RMS=    0.6590516868E-02
guidesymcheck> mean and sd:         0.4582099190        0.3664988611 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6700985433        1.6700985433       -2.9395733814
      29        1.6887031123        1.6887031123       -3.4926584097
guidesymcheck> suggest replacing atom       29 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34154 E=     -119.7976833147 steps=   64 RMS= 0.48657E-02                               t=     2075.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34155 E=     -120.3442393923 steps=   64 RMS= 0.65412E-02                               t=     2075.8
guidesymcheck> mean and sd:         0.4277798495        0.3289665017 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.5048171012        1.5173084301       -3.3341445755
      47        1.5215619255        1.9635646185       -3.4327889936
guidesymcheck> suggest replacing atom       47 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34156 E=     -120.0903621169 steps=   71 RMS= 0.75976E-02                               t=     2075.9
guidesymcheck> suggest replacing atom       12 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34157 E=     -119.3752263367 steps=   52 RMS= 0.63757E-02                               t=     2075.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34158 E=    -119.273111860779     steps=  115 RMS= 0.72031E-02 Markov E=    -120.762293142755     t=     2076.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34159 E=    -120.295070897926     steps=   82 RMS= 0.78081E-02 Markov E=    -120.762293142755     t=     2076.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34160 E=    -119.461262937765     steps=  106 RMS= 0.68956E-02 Markov E=    -120.762293142755     t=     2076.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34161 E=    -121.275420315085     steps=  100 RMS= 0.64296E-02 Markov E=    -120.762293142755     t=     2076.1
guidesymopt> initial guidesym value for identity orientation=    -20.04789512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67789402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10960152     iterations=    12 aa     0.893958E-01   -0.205203       -0.641778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14655063     iterations=    11 aa     -1.60877        0.195109       -0.458135    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67789402     iterations=     9 aa    -0.876256       -0.448094       -0.826971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22245295     iterations=     8 aa      1.20754       -0.466072        0.482103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32805282     iterations=    15 aa     -2.84523       -0.185755        0.885118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36786814     iterations=     7 aa      2.16140         1.77794        -1.42238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50484432     iterations=    13 aa     0.958073        0.610434       -0.827250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43088850     iterations=    11 aa    -0.570598        0.683587       -0.297303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01422943     iterations=     8 aa    -0.911341        -1.32888        -1.50582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48231927     iterations=    10 aa     0.884847        -1.79519       -0.488534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48231927     iterations=     9 aa     0.937693        -1.76224       -0.448727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50484432     iterations=    14 aa     -1.70708        -1.19362       -0.519820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48231927     iterations=    13 aa      2.02551         1.27861         1.53354    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67789402     iterations=     7 aa      2.24941        -1.61713        -1.43041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32805282     iterations=    12 aa    -0.653229         2.43490       -0.493216E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95270394     iterations=    13 aa    -0.147151        -1.41996         2.31149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97380435     iterations=    10 aa      1.76036        0.466752       -0.103729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06755529     iterations=     7 aa     0.134998       -0.357128        -2.55469    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67789402     iterations=    15 aa      1.29747       -0.801727         2.93943    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67789402     iterations=    10 aa    -0.885809       -0.434362       -0.857776    
guidesymopt> BEST orientation guidesym value     -20.67789402     for aa      1.548905536         1.551333269       -0.1528905575     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2754203     RMS=    0.6429561083E-02
guidesymcheck> mean and sd:         0.4423553027        0.3083958516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4892001176        0.3833802134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0603598116        2.3181585070       -3.7411047384
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34162 E=    -120.188706563799     steps=  116 RMS= 0.75442E-02 Markov E=    -121.275420315085     t=     2076.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34163 E=    -119.112922936491     steps=   76 RMS= 0.70982E-02 Markov E=    -121.275420315085     t=     2076.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34164 E=    -120.591762020520     steps=   74 RMS= 0.42154E-02 Markov E=    -121.275420315085     t=     2076.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34165 E=    -119.969134918258     steps=  122 RMS= 0.65074E-02 Markov E=    -121.275420315085     t=     2076.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34166 E=    -121.282776169309     steps=   50 RMS= 0.66221E-02 Markov E=    -121.275420315085     t=     2076.4
guidesymopt> initial guidesym value for identity orientation=    -20.05331510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51193408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22708140     iterations=     9 aa      2.69417       -0.732864       -0.582287    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68772996     iterations=    11 aa      1.19996         1.82746        0.843598E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16720733     iterations=     8 aa     -1.79751        0.581200        0.463808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49844622     iterations=    11 aa     0.956624        0.617922       -0.819152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00875495     iterations=     8 aa     0.370491        -2.74830       -0.407621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16720733     iterations=    13 aa     -1.97816       -0.117557        0.958768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31920161     iterations=     9 aa      1.23972        -1.18027         1.04370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28909773     iterations=    13 aa     -2.78635        0.177575        0.839535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49844622     iterations=    18 aa     -2.21296        0.171441         3.23113    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23444194     iterations=     9 aa      1.60843         1.73130       -0.393086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31920161     iterations=    15 aa    -0.866674        -1.46726        -1.00785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02014920     iterations=    14 aa     0.732349E-01    0.748299        0.170713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94397451     iterations=    11 aa      1.09822         1.92133         1.84324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22708140     iterations=    10 aa    -0.173390       -0.498186         1.07715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94814378     iterations=     9 aa      1.86749        0.884167        0.323355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31920161     iterations=    12 aa      1.08163        -1.28501        0.879624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49844622     iterations=    18 aa     -1.12876        -1.69848       -0.595560E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06736370     iterations=     7 aa     -2.00626         1.32674        -1.04147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21146473     iterations=     8 aa      1.16621       -0.162714E-01    0.606552    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45908255     iterations=    15 aa    -0.536125         2.32798       -0.745117    
guidesymopt> BEST orientation guidesym value     -20.68772996     for aa      1.199964695         1.827457278        0.8435984999E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2827762     RMS=    0.6622125464E-02
guidesymcheck> mean and sd:         0.4406269419        0.3032414967 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4850809449        0.3726725771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0612730327        2.3228142026       -3.6946508271
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34167 E=    -120.634325057545     steps=   85 RMS= 0.64637E-02 Markov E=    -121.282776169309     t=     2076.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34168 E=    -119.045391213194     steps=  111 RMS= 0.55263E-02 Markov E=    -121.282776169309     t=     2076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34169 E=    -120.536503790632     steps=   72 RMS= 0.67295E-02 Markov E=    -121.282776169309     t=     2076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34170 E=    -121.282769002070     steps=   56 RMS= 0.68755E-02 Markov E=    -121.282776169309     t=     2076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34171 E=    -119.948093495709     steps=  100 RMS= 0.79945E-02 Markov E=    -121.282769002070     t=     2076.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34172 E=    -119.658847471999     steps=   87 RMS= 0.74959E-02 Markov E=    -121.282769002070     t=     2076.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34173 E=    -120.004977973311     steps=   97 RMS= 0.70054E-02 Markov E=    -121.282769002070     t=     2076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34174 E=    -120.413512130503     steps=   86 RMS= 0.69429E-02 Markov E=    -121.282769002070     t=     2076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34175 E=    -121.281329189958     steps=   50 RMS= 0.75648E-02 Markov E=    -121.282769002070     t=     2076.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34176 E=    -121.282552543930     steps=   66 RMS= 0.68088E-02 Markov E=    -121.281329189958     t=     2076.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34177 E=    -120.766381340169     steps=   88 RMS= 0.62169E-02 Markov E=    -121.282552543930     t=     2077.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34178 E=    -120.515932735954     steps=  154 RMS= 0.67195E-02 Markov E=    -121.282552543930     t=     2077.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34179 E=    -121.275926433915     steps=   65 RMS= 0.54588E-02 Markov E=    -121.282552543930     t=     2077.1
guidesymopt> initial guidesym value for identity orientation=    -20.02857425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67886018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18895795     iterations=     8 aa     0.491351        -1.24126       -0.942130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13013147     iterations=     7 aa     -1.82762        0.184545       -0.107047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32963068     iterations=     9 aa    -0.676321         1.40611        0.512797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67886018     iterations=    13 aa     -1.12116         2.21399         1.16761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10512270     iterations=    10 aa     0.951979E-01    0.713239        0.885107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11309503     iterations=    13 aa    -0.822420E-01    -2.05188         1.93986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22334729     iterations=     8 aa      2.34291        -1.78084       -0.727640    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67886018     iterations=    12 aa      1.68292         1.40422       -0.245482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43138478     iterations=    14 aa     0.527561       -0.707111       -0.584192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13360351     iterations=     9 aa      2.21695        0.829989        -1.72048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11309503     iterations=    13 aa      1.51746        0.263935       -0.257412E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67886018     iterations=    17 aa     0.236021         2.23866        0.616484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13360351     iterations=     8 aa     -1.04767         1.59314        0.555401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18895795     iterations=    11 aa     0.228193        -1.37324        -1.29734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14411924     iterations=    10 aa    -0.929031E-01    0.334265E-02     1.41584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43138478     iterations=    14 aa     0.928274        0.263749E-01     1.20507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40363272     iterations=    11 aa     0.349123         1.37344        -2.21036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22334729     iterations=    11 aa     -1.53101         2.54954        0.745450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45116443     iterations=    16 aa    -0.811792        0.356800        0.547434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14079349     iterations=     8 aa    -0.599528       -0.446965        0.401484    
guidesymopt> BEST orientation guidesym value     -20.67886018     for aa      1.682915655         1.404222768       -0.2454823685     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2759264     RMS=    0.5458750462E-02
guidesymcheck> mean and sd:         0.4414722719        0.2996857071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4875691662        0.3831145186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.1615781408        2.4679819403       -3.7413460125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34180 E=    -118.873443452654     steps=  116 RMS= 0.69231E-02 Markov E=    -121.275926433915     t=     2077.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34181 E=    -120.269908641300     steps=   77 RMS= 0.44076E-02 Markov E=    -121.275926433915     t=     2077.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34182 E=    -120.585151303138     steps=   81 RMS= 0.77601E-02 Markov E=    -121.275926433915     t=     2077.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34183 E=    -121.275497562729     steps=   50 RMS= 0.72642E-02 Markov E=    -121.275926433915     t=     2077.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34184 E=    -120.595672286059     steps=   62 RMS= 0.72375E-02 Markov E=    -121.275497562729     t=     2077.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34185 E=    -121.275681401421     steps=   71 RMS= 0.61228E-02 Markov E=    -121.275497562729     t=     2077.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34186 E=    -121.039007205840     steps=  102 RMS= 0.75792E-02 Markov E=    -121.275681401421     t=     2077.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34187 E=    -119.778497169271     steps=   56 RMS= 0.41444E-02 Markov E=    -121.275681401421     t=     2077.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34188 E=    -120.863520480170     steps=   86 RMS= 0.75802E-02 Markov E=    -121.275681401421     t=     2077.5
guidesymopt> initial guidesym value for identity orientation=    -19.84431343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21237322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22949462     iterations=    10 aa    -0.749906        -2.19645        -1.40797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09543899     iterations=    19 aa    -0.494045        -1.51510       -0.600674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09543899     iterations=    10 aa     0.218785         1.57373       -0.321786    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38730659     iterations=     9 aa     -2.18997       -0.240697        -1.10699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19912842     iterations=     8 aa     -1.52777        -2.40728         1.31195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07025624     iterations=     9 aa     -1.72514         1.87644        0.338678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22949462     iterations=     6 aa      1.44273        -1.35392       -0.373707E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85436403     iterations=     9 aa     0.768372E-01    0.381546         2.38443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03637600     iterations=    13 aa     -2.06306        -1.48277       -0.401347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20259904     iterations=     4 aa    -0.185124        -2.30548        -1.26678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01422229     iterations=     8 aa      2.51118         1.87492        0.153259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75172821     iterations=     9 aa     -1.59246        -1.04090         1.86052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19912842     iterations=    12 aa     -1.95979        -1.81789         1.18833    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43910380     iterations=    13 aa    -0.453360         2.31075        0.913305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67650151     iterations=    10 aa     -1.48646         1.49119         2.18426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02638868     iterations=     9 aa     -2.38673         2.00900        0.808349    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.43910380     iterations=    11 aa    -0.936365       -0.353426        -1.01977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19912842     iterations=    13 aa     -2.36154       -0.458511        0.757451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38730659     iterations=     7 aa     0.445877         1.04915        0.272018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91996892     iterations=    10 aa     -1.25241         1.49349        -1.12607    
guidesymopt> BEST orientation guidesym value     -20.43910380     for aa    -0.9363650742       -0.3534258596        -1.019769528     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8635205     RMS=    0.7580157740E-02
guidesymcheck> mean and sd:         0.4954750951        0.3902591036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.1066791565        2.1066791565       -3.7861451448
guidesymcheck> mean and sd:         0.4622580872        0.3071571201 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34189 E=    -118.919192001363     steps=   96 RMS= 0.71515E-02 Markov E=    -120.863520480170     t=     2077.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34190 E=    -119.469148044290     steps=   70 RMS= 0.79179E-02 Markov E=    -120.863520480170     t=     2077.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34191 E=    -119.059959517818     steps=  111 RMS= 0.57951E-02 Markov E=    -120.863520480170     t=     2077.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34192 E=    -121.019956543972     steps=   85 RMS= 0.68591E-02 Markov E=    -120.863520480170     t=     2077.7
guidesymopt> initial guidesym value for identity orientation=    -19.83474532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04824719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98028875     iterations=     8 aa    -0.736965E-02   -0.642083       -0.693676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70078637     iterations=    16 aa      1.26956        -1.64892         2.03362    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73979327     iterations=    12 aa      2.03178        -1.00990       -0.400378    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32925861     iterations=    21 aa      1.76468         1.77751         1.49656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27757537     iterations=     7 aa     -1.69861        -2.27260         1.27684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24478801     iterations=    10 aa     -2.46578       -0.879587       -0.624032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03430073     iterations=    11 aa     -1.47365       -0.637513        0.179901    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41876632     iterations=     7 aa      2.42808       -0.463594        -1.13178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16188247     iterations=    11 aa     0.614118       -0.373317        -2.80952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27757537     iterations=     9 aa     -1.32825         1.90605       -0.365807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30547361     iterations=    16 aa     0.112049       -0.983390        -1.07750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24478801     iterations=     9 aa     -1.06559        -2.25603       -0.392247E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08501559     iterations=    15 aa    -0.549632        -1.27297        -1.07611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24478801     iterations=    11 aa     -1.47937        -2.01842       -0.163212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89363517     iterations=    11 aa     0.731983        0.707756        0.778795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27757537     iterations=     9 aa     0.196428       -0.905985        -1.40665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93255860     iterations=    16 aa     0.813296         1.15877         1.38386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04824719     iterations=    10 aa    -0.960108E-01    0.542420E-01    0.546693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03430073     iterations=    12 aa     -1.49019       -0.594406        0.135303    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.50381788     iterations=    12 aa    -0.647861        0.665184       -0.149025    
guidesymopt> BEST orientation guidesym value     -20.50381788     for aa    -0.6478607417        0.6651844633       -0.1490250425     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0199565     RMS=    0.6859108920E-02
guidesymcheck> mean and sd:         0.4665740300        0.3495509408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8571289505        1.8571289505       -3.5976677489
guidesymcheck> mean and sd:         0.4637700157        0.3183722282 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34193 E=    -120.175544442035     steps=  129 RMS= 0.52308E-02 Markov E=    -121.019956543972     t=     2077.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34194 E=    -120.126762875754     steps=   86 RMS= 0.57859E-02 Markov E=    -121.019956543972     t=     2077.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34195 E=    -120.463130750063     steps=  127 RMS= 0.76861E-02 Markov E=    -121.019956543972     t=     2078.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34196 E=    -119.998265239060     steps=   79 RMS= 0.55975E-02 Markov E=    -121.019956543972     t=     2078.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34197 E=    -121.019843546645     steps=   60 RMS= 0.70273E-02 Markov E=    -121.019956543972     t=     2078.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34198 E=    -119.497063050187     steps=   96 RMS= 0.67389E-02 Markov E=    -121.019843546645     t=     2078.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34199 E=    -120.987240047795     steps=   84 RMS= 0.73963E-02 Markov E=    -121.019843546645     t=     2078.2
guidesymopt> initial guidesym value for identity orientation=    -19.88482440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02319102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08038673     iterations=     8 aa     -1.56921       -0.422683       -0.145564    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21292106     iterations=     8 aa     0.901676         2.07210        -1.06422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18884797     iterations=    10 aa     0.418018        -1.56181        0.453071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08038673     iterations=    10 aa    -0.373368        -1.82763         1.50053    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39019991     iterations=     9 aa     0.934416        0.141150         1.37241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50076234     iterations=    13 aa      1.71706        -1.41676       -0.584180E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33923863     iterations=    22 aa    -0.628506       -0.734769       -0.107641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20728445     iterations=    13 aa    -0.538589        -2.29809        0.620320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39019991     iterations=    14 aa     0.939051        0.316102         1.69311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02319102     iterations=    12 aa      2.28926        -2.03029       -0.341357E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18082075     iterations=    12 aa    -0.435214        0.674486         1.97234    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50076234     iterations=    16 aa      2.21278         1.22510         1.13427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12625618     iterations=     8 aa      1.20775        0.663744        0.990041    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50076234     iterations=    21 aa      1.27228         1.02568        -3.20685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83507895     iterations=     8 aa    -0.555734       -0.425903         2.61887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39019991     iterations=    14 aa     0.939331        0.306154         1.67552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88647129     iterations=    17 aa     0.620502         1.97453        -1.57038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89891727     iterations=     9 aa      1.02998        0.981856         1.85741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17409781     iterations=    13 aa     0.154172        -2.34847        0.766203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33923863     iterations=    14 aa     -1.29371         2.15367         1.22381    
guidesymopt> BEST orientation guidesym value     -20.50076234     for aa      1.717060492        -1.416756780       -0.5841800872E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9872400     RMS=    0.7396292340E-02
guidesymcheck> mean and sd:         0.4678794569        0.3421981726 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4499575187        0.3060543750 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34200 E=    -120.355631809917     steps=   92 RMS= 0.70272E-02 Markov E=    -120.987240047795     t=     2078.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34201 E=    -121.465937057488     steps=  121 RMS= 0.77522E-02 Markov E=    -120.987240047795     t=     2078.3
guidesymopt> initial guidesym value for identity orientation=    -19.50787023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06742917    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06742917     iterations=    13 aa    -0.565292       -0.868401        0.294426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76394582     iterations=    19 aa      1.35139       -0.336445        0.370111    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76394582     iterations=    10 aa     0.608943         2.16521        -1.82760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98223442     iterations=     7 aa     -2.30084       -0.724824        0.933539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89864245     iterations=    13 aa      1.52114        0.701009        -2.18463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92956195     iterations=    11 aa      1.88960        -1.25348        -1.32475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85727359     iterations=     4 aa    -0.603387        -1.11160       -0.867380    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.06742917     iterations=    18 aa    -0.236065        -1.04968        0.938665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86695193     iterations=     9 aa     0.371314E-01    -1.65837        0.199188    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74789858     iterations=    18 aa     -1.52898        0.928715        -1.27086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75896392     iterations=     6 aa     0.382018       -0.499634        0.318011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86695193     iterations=     9 aa      1.01527         1.18888       -0.957837    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.06742917     iterations=    19 aa    -0.980798       -0.409649       -0.791684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86695193     iterations=     9 aa     -1.11057        -1.33024       -0.882196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74789858     iterations=    16 aa     0.874741         1.37122         1.10774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74789858     iterations=    12 aa     0.336357         1.75847         1.66567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94015139     iterations=    12 aa     -2.42633         1.44331        -1.02773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70258337     iterations=     9 aa    -0.301296        0.293625E-01     1.52879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98223442     iterations=    12 aa     -2.24686        0.331458        0.488058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85996232     iterations=    11 aa    -0.773888         1.70124        0.363888    
guidesymopt> BEST orientation guidesym value     -20.06742917     for aa    -0.2360648259        -1.049679002        0.9386647853     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4659371     RMS=    0.7752174132E-02
guidesymcheck> mean and sd:         0.5389010649        0.3884324074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.1654549534        2.1654549534       -3.8289406321
guidesymcheck> mean and sd:         0.5013775127        0.3047343292 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34202 E=    -120.704076892418     steps=  132 RMS= 0.69732E-02 Markov E=    -121.465937057488     t=     2078.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34203 E=    -120.549487518988     steps=   95 RMS= 0.60439E-02 Markov E=    -121.465937057488     t=     2078.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34204 E=    -119.886456359147     steps=   99 RMS= 0.74885E-02 Markov E=    -121.465937057488     t=     2078.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34205 E=    -119.301234511269     steps=  120 RMS= 0.77016E-02 Markov E=    -121.465937057488     t=     2078.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34206 E=    -121.467474093704     steps=   67 RMS= 0.74063E-02 Markov E=    -121.465937057488     t=     2078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34207 E=    -119.658601476197     steps=   90 RMS= 0.70423E-02 Markov E=    -121.467474093704     t=     2078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34208 E=    -121.466154201840     steps=   83 RMS= 0.66529E-02 Markov E=    -121.467474093704     t=     2078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34209 E=    -120.475550446413     steps=   94 RMS= 0.68859E-02 Markov E=    -121.466154201840     t=     2078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34210 E=    -121.180022854801     steps=  139 RMS= 0.77159E-02 Markov E=    -121.466154201840     t=     2078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34211 E=    -119.548445761840     steps=  125 RMS= 0.70558E-02 Markov E=    -121.466154201840     t=     2079.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34212 E=    -119.968375673187     steps=  115 RMS= 0.67286E-02 Markov E=    -121.466154201840     t=     2079.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34213 E=    -120.667507398644     steps=  110 RMS= 0.75222E-02 Markov E=    -121.466154201840     t=     2079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34214 E=    -121.455558841073     steps=  103 RMS= 0.76617E-02 Markov E=    -121.466154201840     t=     2079.1
guidesymopt> initial guidesym value for identity orientation=    -19.72486631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40480662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87579545     iterations=    11 aa     0.222189        -1.61558        0.529540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89273118     iterations=    12 aa     -1.49898        -1.77334         1.68778    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40480662     iterations=    14 aa     0.873470        -1.36339        -2.96568    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92695375     iterations=    10 aa     -1.06093        0.162171        -1.57189    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92695375     iterations=     8 aa     -1.02573       -0.299832E-01    -1.24508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40480662     iterations=    14 aa     0.921819        -1.25591        -2.87224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19876515     iterations=    18 aa      2.16297         1.61367         1.26273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88115991     iterations=    10 aa    -0.317285        -2.92474        0.414957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19876515     iterations=    13 aa      1.84550        -1.29745        0.136786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87579545     iterations=     9 aa    -0.723681E-01     1.54846        0.401136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77086048     iterations=    18 aa     -2.54076        -1.04559        0.314889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40480662     iterations=     8 aa     0.601647        0.797908        0.402981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03756808     iterations=    16 aa    -0.172966        0.667777E-01    0.945713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86602829     iterations=     9 aa      2.03742        0.538222        0.902481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32782714     iterations=    21 aa     -2.36807       -0.656271        0.977680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32782714     iterations=    10 aa     -1.99864         1.04010        0.236367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32782714     iterations=    11 aa     -2.37915       -0.363481        0.872968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03756808     iterations=    16 aa     0.353406        -2.97040       -0.153348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67346085     iterations=     9 aa    -0.136434        -2.59597        -1.62256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32782714     iterations=    13 aa    -0.119162        -1.04530        -1.81713    
guidesymopt> BEST orientation guidesym value     -20.92695375     for aa     -1.025731234       -0.2998324103E-01    -1.245082079     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4555588     RMS=    0.7661684209E-02
guidesymcheck> mean and sd:         0.3734039069        0.2936087730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4267193775        1.4267193775       -3.8872040418
guidesymcheck> mean and sd:         0.3892562041        0.3176801477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4721284651        2.0133938592       -3.7430698902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34215 E=    -121.486482579661     steps=  110 RMS= 0.69358E-02 Markov E=    -121.455558841073     t=     2079.2
guidesymopt> initial guidesym value for identity orientation=    -19.87794157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99167035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84912055     iterations=    12 aa    -0.842816       -0.393417        -2.84234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92720193     iterations=     7 aa     0.155923        0.110623        -2.87043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00201734     iterations=    13 aa     -1.50510        0.109352       -0.367622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21444363     iterations=     9 aa    -0.261384       -0.427403         1.02036    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99167035     iterations=     5 aa     0.502558         2.22985        0.689520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10732801     iterations=     8 aa      2.08422         1.57621         1.05825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21444363     iterations=     7 aa      2.32731         1.29343        0.382351E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10602858     iterations=    11 aa    -0.385975        -1.39797       -0.759650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98764962     iterations=    13 aa     0.623435        -1.22223        -1.14997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10602858     iterations=     8 aa      1.10333        -1.00523         1.05228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00201734     iterations=     9 aa    -0.654273        -1.61344         1.60484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73118630     iterations=    12 aa      1.31396        -2.09903        -1.31517    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99167035     iterations=     9 aa     0.371094        -1.12265         2.12761    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99167035     iterations=    14 aa     0.464995        -1.12577         2.25301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35868270     iterations=    16 aa     -1.90623        -1.03985       -0.212533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10602858     iterations=    14 aa      1.42451         1.36707        -1.40628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35868270     iterations=    38 aa      1.08496       -0.215722        -1.60332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36289264     iterations=    10 aa      1.31495         2.40128        -1.26843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21444363     iterations=     8 aa    -0.502933        0.236278E-01    -1.07473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15419966     iterations=    10 aa    -0.976855       -0.301281E-01     1.47023    
guidesymopt> BEST orientation guidesym value     -20.99167035     for aa    -0.5059444796       -0.8151473231        0.5472599639     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4864826     RMS=    0.6935849145E-02
guidesymcheck> mean and sd:         0.3892862880        0.3460270234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5562024944        1.5562024944       -3.3469031276
guidesymcheck> mean and sd:         0.3905623054        0.3464704428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4340930333        1.9776971645       -3.8053578308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34216 E=    -119.888234729828     steps=   78 RMS= 0.76324E-02 Markov E=    -121.486482579661     t=     2079.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34217 E=    -120.202004956756     steps=   68 RMS= 0.71750E-02 Markov E=    -121.486482579661     t=     2079.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34218 E=    -120.020364374782     steps=   79 RMS= 0.63336E-02 Markov E=    -121.486482579661     t=     2079.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34219 E=    -120.538758779066     steps=  109 RMS= 0.71768E-02 Markov E=    -121.486482579661     t=     2079.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34220 E=    -121.486380884492     steps=   74 RMS= 0.79860E-02 Markov E=    -121.486482579661     t=     2079.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34221 E=    -121.290049995231     steps=   56 RMS= 0.58374E-02 Markov E=    -121.486380884492     t=     2079.5
guidesymopt> initial guidesym value for identity orientation=    -19.89385946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56865577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15857012     iterations=    11 aa    -0.821490        0.844627E-01    0.726704    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95239120     iterations=    10 aa    -0.330244         1.55228        0.623123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00388564     iterations=    14 aa    -0.575204       -0.736816        0.344514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30171642     iterations=    13 aa    -0.471379        0.477414        -2.47320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93708716     iterations=     9 aa      1.49472        -1.37869        0.755188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15857012     iterations=    16 aa    -0.486866        0.677576       -0.868994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85550847     iterations=     7 aa    -0.347994         2.10115         1.45237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22023507     iterations=    11 aa    -0.630366        0.613046        0.679486E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91172238     iterations=    17 aa    -0.970743        0.241152         1.99664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43289950     iterations=    15 aa    -0.577004         2.20895       -0.650577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20111094     iterations=    10 aa      1.29420        -1.17485        -2.29816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89684222     iterations=     8 aa     -1.00376        0.470765        -1.15966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09006227     iterations=    14 aa      1.57932       -0.555619       -0.444650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20111094     iterations=    11 aa    -0.711838        -1.77792        0.708954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43289950     iterations=    15 aa     -1.93474        -1.96035         1.39527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89684222     iterations=     8 aa     -1.03386        0.314523       -0.902936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43289950     iterations=    21 aa     0.664638       -0.664552       -0.122609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09006227     iterations=     9 aa    -0.532164         1.77023        -1.89819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05858032     iterations=     8 aa    -0.864041        -2.07788        -1.46825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14930157     iterations=    10 aa      1.23866        0.722955       -0.716200    
guidesymopt> BEST orientation guidesym value     -21.00388564     for aa    -0.5752036407       -0.7368156667        0.3445138104     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2900500     RMS=    0.5837382751E-02
guidesymcheck> mean and sd:         0.4030707680        0.3496527391 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4085722802        0.3585758490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5333661564        2.1784097072       -3.7370545290
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34222 E=    -121.289564552264     steps=   61 RMS= 0.68420E-02 Markov E=    -121.290049995231     t=     2079.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34223 E=    -120.828355692001     steps=   89 RMS= 0.76978E-02 Markov E=    -121.289564552264     t=     2079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34224 E=    -119.281185134959     steps=   78 RMS= 0.67791E-02 Markov E=    -121.289564552264     t=     2079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34225 E=    -120.799846435210     steps=   70 RMS= 0.73931E-02 Markov E=    -121.289564552264     t=     2079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34226 E=    -119.328355984969     steps=  210 RMS= 0.69645E-02 Markov E=    -121.289564552264     t=     2079.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34227 E=    -121.012365314329     steps=  130 RMS= 0.71793E-02 Markov E=    -121.289564552264     t=     2079.9
guidesymopt> initial guidesym value for identity orientation=    -19.70936165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02009781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88204492     iterations=     7 aa    -0.263678       -0.186972         3.08749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78759188     iterations=     7 aa    -0.886220        0.820780        -1.69950    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71308600     iterations=     8 aa      2.37409       -0.502636       -0.947672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91608287     iterations=    20 aa     0.700135         1.92093         1.84536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88204492     iterations=     9 aa     -2.02032        -2.32499       -0.314653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89831283     iterations=    10 aa     0.876516       -0.109411         1.84179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88204492     iterations=    13 aa      2.29802        -1.83228        0.797343E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88204492     iterations=     8 aa      1.96730        -2.17655        0.304843E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29193038     iterations=     6 aa     -1.68196        -1.36950       -0.847639E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73602788     iterations=     6 aa     0.248545        0.429268         2.66790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83309744     iterations=     8 aa     0.459926E-02   -0.122942        -1.58740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63511081     iterations=    13 aa     -2.56708        0.126935         1.41818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99735076     iterations=     9 aa     0.388657E-01    0.978710        -1.48506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88204492     iterations=    15 aa    -0.264759       -0.141367         2.83718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18429819     iterations=    10 aa      1.16196        0.872004         2.59836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98294085     iterations=     8 aa      1.25224       -0.312952        -1.23521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92396082     iterations=     6 aa     -1.78246        0.905595         1.81157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18429819     iterations=     9 aa      1.14849        0.620395E-01     1.60136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91608287     iterations=    17 aa     -1.10793         1.20649        -1.20403    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71308600     iterations=     9 aa    -0.588810         2.43759         1.08971    
guidesymopt> BEST orientation guidesym value     -20.71308600     for aa    -0.5888103190         2.437593441         1.089708240     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0123653     RMS=    0.7179296012E-02
guidesymcheck> mean and sd:         0.4466425979        0.3862499815 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4117802605        0.3373831471 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34228 E=    -119.542968785781     steps=   76 RMS= 0.64528E-02 Markov E=    -121.012365314329     t=     2080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34229 E=    -120.624239434745     steps=   79 RMS= 0.76928E-02 Markov E=    -121.012365314329     t=     2080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34230 E=    -121.016292929673     steps=   78 RMS= 0.57243E-02 Markov E=    -121.012365314329     t=     2080.1
guidesymopt> initial guidesym value for identity orientation=    -19.82522727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33667902    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33667902     iterations=    15 aa     -1.22946         1.71768       -0.122921    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42994293     iterations=    11 aa     0.815975        -2.35610         1.18040    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42994293     iterations=     8 aa    -0.635463         1.11299         2.39535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25792298     iterations=     7 aa    -0.435810        -2.42993       -0.941282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01494264     iterations=     7 aa     -1.22542        0.972284       -0.936110    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42994293     iterations=     9 aa     -2.34207        0.235123       -0.926123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25792298     iterations=     7 aa      2.15719       -0.817276        0.457543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36318585     iterations=    11 aa    -0.486326        0.702372       -0.939383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00080161     iterations=    11 aa    -0.497929        -1.50778       -0.686218    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80848524     iterations=    11 aa     0.970003         2.01380        0.430267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25792298     iterations=     8 aa      2.35317       -0.272895        0.701467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93426850     iterations=    16 aa     -2.58203         1.61905        0.620554E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98642508     iterations=     9 aa      1.45697        0.843808        0.547624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42994293     iterations=    11 aa      1.05754       -0.314151E-01    -1.44383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18503508     iterations=    11 aa     0.224845        0.652048        0.503202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00330466     iterations=    13 aa     -1.59580         1.53688        -2.07223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25792298     iterations=    15 aa    -0.792783        -2.40868        -1.05429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33667902     iterations=    13 aa     0.984723E-01    -1.09404        -1.14796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85674832     iterations=    16 aa    -0.141410E-03     1.48067         2.54106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33667902     iterations=     8 aa     -2.05831        -1.78523         1.54490    
guidesymopt> BEST orientation guidesym value     -20.80848524     for aa     0.9700026965         2.013801778        0.4302670612     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0162929     RMS=    0.5724292156E-02
guidesymcheck> mean and sd:         0.4567984353        0.3931111882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4308605481        0.3606037059 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34231 E=    -121.015838744536     steps=   74 RMS= 0.67949E-02 Markov E=    -121.016292929673     t=     2080.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34232 E=    -119.652561202534     steps=  147 RMS= 0.51980E-02 Markov E=    -121.015838744536     t=     2080.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34233 E=    -120.780675448710     steps=  137 RMS= 0.72768E-02 Markov E=    -121.015838744536     t=     2080.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34234 E=    -120.336369467882     steps=   88 RMS= 0.70287E-02 Markov E=    -121.015838744536     t=     2080.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34235 E=    -121.098348969707     steps=  116 RMS= 0.69836E-02 Markov E=    -121.015838744536     t=     2080.4
guidesymopt> initial guidesym value for identity orientation=    -19.97199371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27630264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15253362     iterations=     9 aa      1.30385        0.231868        0.899148    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93447151     iterations=    11 aa      1.31277         1.79282        0.200491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27630264     iterations=    13 aa     0.984651        0.151052         1.50410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15253362     iterations=     8 aa    -0.983657        -2.26755         1.82025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96996647     iterations=    14 aa     0.780163         1.38091       -0.527233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25780020     iterations=    17 aa     0.794404        0.537404       -0.223629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25141158     iterations=    14 aa     0.524984       -0.926714        -1.00249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90012236     iterations=     8 aa      1.99487        -1.00210       -0.849188    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93447151     iterations=    17 aa     -2.74072         1.44921         1.46717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12334821     iterations=    14 aa    -0.601504         1.66273        0.144000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05638932     iterations=     8 aa     -2.11767       -0.428907        -2.08937    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93447151     iterations=    15 aa     0.297058         2.30231        0.734203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81270105     iterations=     7 aa     0.855289        -1.74392         1.05813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06093177     iterations=     7 aa     -1.86293        -1.15596       -0.611904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15852080     iterations=    16 aa     0.205282        -2.13112         2.19812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02219818     iterations=    33 aa     -3.10649       -0.593271        0.110361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02219818     iterations=    10 aa      1.34700        -2.90606       -0.628551E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12334821     iterations=    12 aa      1.22034         1.54304        -1.28310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07516311     iterations=    10 aa    -0.651695       -0.761396        -2.37740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33317754     iterations=    11 aa      1.79087        -1.31406        0.204449    
guidesymopt> BEST orientation guidesym value     -20.93447151     for aa     -2.740717060         1.449208679         1.467174119     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0983490     RMS=    0.6983550025E-02
guidesymcheck> mean and sd:         0.4096560879        0.3386300966 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4001546445        0.3212063279 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34236 E=    -119.606222039796     steps=  125 RMS= 0.55262E-02 Markov E=    -121.098348969707     t=     2080.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34237 E=    -120.947809043141     steps=   82 RMS= 0.60527E-02 Markov E=    -121.098348969707     t=     2080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34238 E=    -120.768528659193     steps=   82 RMS= 0.59802E-02 Markov E=    -121.098348969707     t=     2080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34239 E=    -121.124016853261     steps=   99 RMS= 0.68287E-02 Markov E=    -121.098348969707     t=     2080.7
guidesymopt> initial guidesym value for identity orientation=    -19.95866745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35400192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11028624     iterations=    21 aa      1.04242         1.49784         1.43963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90647632     iterations=     8 aa      1.29475         1.09023        -1.06524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22555089     iterations=    18 aa    -0.587940        -1.07687        -2.55251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23844293     iterations=     8 aa     0.968221       -0.570641        -1.68943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75743414     iterations=     8 aa      2.19192       -0.938543         1.86030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22555089     iterations=    15 aa    -0.581039        -1.07713        -2.54388    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.35400192     iterations=     8 aa    -0.625681        0.670406        0.343129E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93644865     iterations=    15 aa      2.30606        0.271063       -0.679553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02401912     iterations=    11 aa     0.908063E-01    0.109273E-01     2.21367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22555089     iterations=    14 aa     0.822056         1.08813         2.87852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04110919     iterations=     6 aa      1.15768       -0.411182        0.136395E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31701121     iterations=    12 aa     0.355207        0.611336        0.131310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19424409     iterations=     9 aa     0.965684         1.14561        0.180038    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93644865     iterations=    11 aa     -1.28565         2.30758         1.25583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35400192     iterations=    12 aa    -0.227645        -2.37027       -0.865819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07373043     iterations=    18 aa      2.30187         1.24488         1.65739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31701121     iterations=    11 aa     0.916455E-01    -2.51495        0.547666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24944483     iterations=    11 aa     0.552167E-01   -0.637778         2.53035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24944483     iterations=     9 aa     0.442931E-01   -0.633599         2.49849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17215692     iterations=    13 aa     0.917519         1.05855        0.189462    
guidesymopt> BEST orientation guidesym value     -20.93644865     for aa     -1.285650292         2.307575233         1.255827406     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1240169     RMS=    0.6828737643E-02
guidesymcheck> mean and sd:         0.4144707433        0.3575887105 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3901335822        0.3211817781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34240 E=    -120.687156488297     steps=   75 RMS= 0.77257E-02 Markov E=    -121.124016853261     t=     2080.8
guidesymopt> initial guidesym value for identity orientation=    -19.77251223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08270800    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27778114     iterations=    12 aa    -0.670425        -1.05019        -2.18034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94601878     iterations=     6 aa     -1.30087         1.41730        0.749576    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27778114     iterations=    13 aa     0.718247       -0.676925        0.315069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01931276     iterations=    10 aa      1.79969        -2.42874       -0.670323    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27778114     iterations=     9 aa      1.00647       -0.293926         1.17562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92937766     iterations=    14 aa     0.540428        -1.28954        -1.33375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90924779     iterations=    10 aa    -0.714470         1.70357        -1.67692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90740628     iterations=    10 aa     -2.15340       -0.184546         2.24463    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.27778114     iterations=    10 aa     0.501678       -0.846805       -0.199324    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89861127     iterations=    17 aa     -3.05977         1.04223         1.40894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27778114     iterations=    11 aa     0.602155       -0.776340        0.299643E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94601878     iterations=     8 aa     0.845764        -1.03141        0.837314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09567041     iterations=    16 aa      1.40701       -0.651358        -1.90876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94601878     iterations=     9 aa      1.56351       -0.299954         1.96599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09567041     iterations=    14 aa    -0.187509         1.46289         1.66942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95402165     iterations=     8 aa     0.126759        0.204779         3.07151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29181172     iterations=    11 aa      2.44473        0.503801         1.08016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83292382     iterations=     7 aa    -0.932542        0.774506         1.81609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08270800     iterations=     8 aa     -1.50335        -2.05235        0.190237E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00167012     iterations=    14 aa    -0.160334E-01     2.36109        -1.17948    
guidesymopt> BEST orientation guidesym value     -20.89861127     for aa     -3.059768418         1.042233980         1.408935047     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6871565     RMS=    0.7725670586E-02
guidesymcheck> mean and sd:         0.3871496987        0.3188667112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4432671695        1.4432671695       -3.6856586244
guidesymcheck> mean and sd:         0.3858679312        0.3123191387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34241 E=    -119.762437990459     steps=  119 RMS= 0.73188E-02 Markov E=    -120.687156488297     t=     2080.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34242 E=    -119.764914584374     steps=  177 RMS= 0.71722E-02 Markov E=    -120.687156488297     t=     2080.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34243 E=    -120.523205627517     steps=  109 RMS= 0.57209E-02 Markov E=    -120.687156488297     t=     2081.0
guidesymopt> initial guidesym value for identity orientation=    -19.94526619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17891998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05101692     iterations=    12 aa    -0.274769        -3.17226       -0.265158    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47646825     iterations=    14 aa    -0.202346        -2.28937       -0.922152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99463994     iterations=     8 aa      1.11686         1.15335         2.04242    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47646825     iterations=    12 aa     0.291600        -2.20476       -0.690527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13080671     iterations=    17 aa      2.31735         1.51778        -1.23970    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67886192     iterations=    13 aa    -0.122398       -0.915881         1.08851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47646825     iterations=     5 aa     -1.10017        -2.22620        -1.26357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29703452     iterations=     8 aa      1.37546       -0.431342        -1.74846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47646825     iterations=    10 aa     -1.17044       -0.698227         2.44214    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67886192     iterations=     9 aa     0.236950       -0.985678         1.76571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29703452     iterations=    14 aa      1.37400       -0.525225        -1.84708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24068522     iterations=    13 aa    -0.501078        0.141617E-01    -1.09655    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67886192     iterations=    12 aa    -0.171517       -0.898648        0.985147    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67886192     iterations=    12 aa    -0.854506       -0.315207       -0.934809    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67886192     iterations=    15 aa    -0.583463       -0.652333       -0.246419E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13080671     iterations=    21 aa    -0.155802       -0.888837        -1.16724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11723199     iterations=    16 aa     -2.08462       -0.957317         1.20227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24068522     iterations=    10 aa      2.32413         1.30554       -0.124583E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89685929     iterations=    10 aa     0.570041       -0.933749E-01    0.424871    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47646825     iterations=    11 aa     -2.46363        -1.55060        -1.56936    
guidesymopt> BEST orientation guidesym value     -20.67886192     for aa    -0.8545062829       -0.3152073879       -0.9348085405     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5232056     RMS=    0.5720927946E-02
guidesymcheck> mean and sd:         0.4410893967        0.3295419769 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444197330        0.3488721627 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34244 E=    -119.247678929188     steps=  116 RMS= 0.70237E-02 Markov E=    -120.523205627517     t=     2081.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34245 E=    -119.809551782011     steps=  127 RMS= 0.62757E-02 Markov E=    -120.523205627517     t=     2081.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34246 E=    -119.377986344892     steps=   63 RMS= 0.72651E-02 Markov E=    -120.523205627517     t=     2081.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34247 E=    -118.873411096890     steps=   82 RMS= 0.76768E-02 Markov E=    -120.523205627517     t=     2081.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34248 E=    -120.138267482197     steps=  106 RMS= 0.66519E-02 Markov E=    -120.523205627517     t=     2081.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34249 E=    -119.451557618154     steps=  104 RMS= 0.56784E-02 Markov E=    -120.523205627517     t=     2081.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34250 E=    -120.717784570365     steps=  128 RMS= 0.60494E-02 Markov E=    -120.523205627517     t=     2081.5
guidesymopt> initial guidesym value for identity orientation=    -19.82735720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59575322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06840950     iterations=    12 aa     0.138327       -0.550957E-01    0.676753    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82453565     iterations=    14 aa    -0.350716E-01     1.08281        -1.35185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96766587     iterations=    11 aa     0.948789        -1.00278        -2.09460    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64393003     iterations=    10 aa      1.16621       -0.551251       -0.700947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06840950     iterations=    11 aa     0.939589         2.92981       -0.206655    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82453565     iterations=     9 aa     0.149735        -2.25972       -0.798839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57649836     iterations=     9 aa     0.649095E-02   -0.919826         1.26800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98317579     iterations=     6 aa    -0.291455       -0.107633        -1.48066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21804416     iterations=     9 aa      2.72702       -0.205277E-01    0.618675    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82453565     iterations=    11 aa      2.30365        0.915570         1.23904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57649836     iterations=    23 aa     0.203557       -0.947705         1.64504    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82453565     iterations=    18 aa      2.29907        0.946114         1.24885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95179558     iterations=    11 aa     -1.32358       -0.765867E-01   -0.128825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57649836     iterations=    14 aa      2.28739        -1.66167        -1.28586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59575322     iterations=    16 aa     0.778225       -0.475213        0.275970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57649836     iterations=    14 aa    -0.965048       -0.291898E-01    -1.62001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98317579     iterations=     7 aa    -0.710006E-01   -0.276135        0.436361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92351703     iterations=    11 aa    -0.155673        0.238281        -1.85976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59575322     iterations=    15 aa     0.770297E-01    -1.00310        -1.47413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08015122     iterations=    21 aa      1.31035        -1.15796        -1.52012    
guidesymopt> BEST orientation guidesym value     -20.82453565     for aa      2.303652053        0.9155701123         1.239038737     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7177846     RMS=    0.6049408861E-02
guidesymcheck> mean and sd:         0.4308213507        0.3393618705 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7996879882        1.7996879882       -3.3070866655
guidesymcheck> mean and sd:         0.4046955244        0.2869321121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5154722943        1.7369008177       -3.4056858419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34251 E=    -120.459354269320     steps=  117 RMS= 0.72274E-02 Markov E=    -120.717784570365     t=     2081.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34252 E=    -120.717991936869     steps=   72 RMS= 0.53479E-02 Markov E=    -120.717784570365     t=     2081.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34253 E=    -119.034363554586     steps=  124 RMS= 0.72483E-02 Markov E=    -120.717991936869     t=     2081.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34254 E=    -120.295736380057     steps=   66 RMS= 0.79666E-02 Markov E=    -120.717991936869     t=     2081.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34255 E=    -120.760687742891     steps=   70 RMS= 0.58147E-02 Markov E=    -120.717991936869     t=     2081.8
guidesymopt> initial guidesym value for identity orientation=    -19.67066244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.73092988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.95778278     iterations=     8 aa     0.394597        0.571430        -2.48683    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.95778278     iterations=    14 aa     0.480922E-01    0.573776        -1.48260    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85754624     iterations=    13 aa      1.25397        -1.99822        -1.66417    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95220903     iterations=    11 aa      1.32668        0.946196        -2.97405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83918856     iterations=     6 aa    -0.406663        -1.76019         1.97044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58156762     iterations=    13 aa     0.778057       -0.503171        0.216608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58156762     iterations=    16 aa     -2.29156       -0.998992         1.11127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94226420     iterations=    16 aa    -0.872500         2.83813       -0.118702    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95220903     iterations=    14 aa    -0.574953        0.814905       -0.269679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58761383     iterations=     7 aa     -1.91948       -0.931164        0.537126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86124977     iterations=     9 aa     -1.04141         1.63068        -2.01161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58156762     iterations=    14 aa     -1.01490         2.01407       -0.451302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08612654     iterations=     9 aa      1.86736        0.135738         2.33334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85790342     iterations=    14 aa     -1.94734        0.971572E-01    -2.35157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29864171     iterations=    13 aa    -0.904508       -0.759026        -2.78090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58156762     iterations=    24 aa      1.85834         2.13691        -1.41076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29864171     iterations=    17 aa    -0.254176         2.38627       -0.511089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58156762     iterations=    10 aa     0.490437         2.43865        -1.09233    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95220903     iterations=     9 aa    -0.779765        0.621031        0.250274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42977498     iterations=     7 aa    -0.370675       -0.756742        0.365975    
guidesymopt> BEST orientation guidesym value     -20.95220903     for aa    -0.7797648903        0.6210307584        0.2502737277     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7606877     RMS=    0.5814662003E-02
guidesymcheck> mean and sd:         0.3848071839        0.3243192425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7076136469        1.7076136469       -3.3866918811
guidesymcheck> mean and sd:         0.3916511411        0.3327363682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6056031872        1.8434203109       -3.7782460556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34256 E=    -120.062938752265     steps=  122 RMS= 0.61531E-02 Markov E=    -120.760687742891     t=     2081.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34257 E=    -120.026184444777     steps=  128 RMS= 0.68776E-02 Markov E=    -120.760687742891     t=     2081.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34258 E=    -119.749036417742     steps=   92 RMS= 0.65110E-02 Markov E=    -120.760687742891     t=     2082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34259 E=    -120.759654601865     steps=   83 RMS= 0.78855E-02 Markov E=    -120.760687742891     t=     2082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34260 E=    -119.634648257621     steps=   71 RMS= 0.70172E-02 Markov E=    -120.759654601865     t=     2082.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34261 E=    -119.274715323853     steps=  116 RMS= 0.50963E-02 Markov E=    -120.759654601865     t=     2082.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34262 E=    -120.660030296777     steps=  119 RMS= 0.68286E-02 Markov E=    -120.759654601865     t=     2082.2
guidesymopt> initial guidesym value for identity orientation=    -19.29089081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43359659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10351453     iterations=     7 aa    -0.489688       -0.837652        0.154316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70410188     iterations=    12 aa    -0.538809E-01   -0.549941        -2.56869    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43359659     iterations=    11 aa     -1.90478        -1.17347       -0.403147    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52901534     iterations=    16 aa     -1.00405       -0.733470         2.42318    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52901534     iterations=    17 aa      2.35394        0.548942        0.970711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43359659     iterations=    13 aa     -2.41829        0.102403        -1.00002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80208592     iterations=    11 aa    -0.434815        -2.21021         1.10798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55993417     iterations=    24 aa     -2.39659        0.149348        -1.69698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10351453     iterations=    15 aa     0.524286        -1.04426         1.95548    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43359659     iterations=    10 aa     0.322400        0.891751        0.567060    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52901534     iterations=    18 aa    -0.348980E-01    -2.39305       -0.920369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10351453     iterations=     9 aa     -1.18279        0.959263        -2.88575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70410188     iterations=    10 aa    -0.615835         2.80950       -0.501050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10351453     iterations=    13 aa    -0.750823       -0.629112       -0.479250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92143492     iterations=     8 aa      1.37112        0.273275         1.53574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65662275     iterations=    12 aa     0.244201         1.37644       -0.975124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.50191663     iterations=     9 aa     -1.49817        -1.06936         1.20792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94948347     iterations=    14 aa     0.503040        -1.96488         2.25755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10351453     iterations=    10 aa     0.231784E-01    -1.03259         1.16414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10351453     iterations=     9 aa    -0.501502       -0.830243        0.127866    
guidesymopt> BEST orientation guidesym value     -20.52901534     for aa    -0.3489802570E-01    -2.393046606       -0.9203685844     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6600303     RMS=    0.6828579503E-02
guidesymcheck> mean and sd:         0.4556315346        0.3587613323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5884608307        1.5884608307       -3.8641100683
guidesymcheck> mean and sd:         0.4621657440        0.3362329124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34263 E=    -119.854681627290     steps=  168 RMS= 0.79568E-02 Markov E=    -120.660030296777     t=     2082.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34264 E=    -119.698537558892     steps=   62 RMS= 0.74516E-02 Markov E=    -120.660030296777     t=     2082.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34265 E=    -120.694780499151     steps=   80 RMS= 0.64687E-02 Markov E=    -120.660030296777     t=     2082.4
guidesymopt> initial guidesym value for identity orientation=    -19.28220031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68908133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27251103     iterations=     9 aa     -2.30759       -0.728236         1.01892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27251103     iterations=    11 aa    -0.646387        -1.14376        -2.54964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36435004     iterations=    15 aa      1.83965        -1.94632         1.34335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27251103     iterations=    19 aa      1.66063         2.22677        -1.41399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12183322     iterations=    18 aa    -0.527153       -0.827136        0.334006E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36435004     iterations=    20 aa      1.14634       -0.376063        -2.24171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27251103     iterations=    11 aa     -1.94267        -1.86610         1.35875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12183322     iterations=    10 aa     -1.15617        0.351243E-01    -1.84109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46963249     iterations=     6 aa     0.655543         2.14727         1.88740    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68908133     iterations=     8 aa      2.18887         1.53650         1.24728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93062255     iterations=     6 aa     0.360402        -1.92173         2.18757    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68908133     iterations=    11 aa      2.39393        0.211869        0.843748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36435004     iterations=    11 aa     -1.83236        -1.25990       -0.351104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27251103     iterations=    14 aa    -0.623981        -1.14483        -2.52404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01377661     iterations=     8 aa      1.09432       -0.124015        0.681899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36435004     iterations=     9 aa     0.346188        0.886815        0.518324    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68908133     iterations=    16 aa     0.528130         1.05441        -2.37560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12183322     iterations=    12 aa     0.743756        -1.00437         2.20071    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68908133     iterations=    10 aa     0.536890         1.05404        -2.38733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55920401     iterations=     5 aa      1.39942       -0.360947       -0.542505E-01
guidesymopt> BEST orientation guidesym value     -20.68908133     for aa    -0.5894630383        0.6720439676       -0.2136800358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6947805     RMS=    0.6468734721E-02
guidesymcheck> mean and sd:         0.4605391608        0.3872431776 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4361265001        0.3600513830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5884305448        1.7122004782       -3.8182641942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34266 E=    -120.368938871987     steps=  214 RMS= 0.71765E-02 Markov E=    -120.694780499151     t=     2082.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34267 E=    -120.689646046442     steps=   80 RMS= 0.68140E-02 Markov E=    -120.694780499151     t=     2082.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34268 E=    -120.165624955626     steps=   93 RMS= 0.75908E-02 Markov E=    -120.694780499151     t=     2082.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34269 E=    -120.662261049888     steps=  110 RMS= 0.64766E-02 Markov E=    -120.694780499151     t=     2082.8
guidesymopt> initial guidesym value for identity orientation=    -19.33146567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47740356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91190114     iterations=    13 aa     0.531796       -0.594075       -0.226364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89134838     iterations=    11 aa     -1.91641       -0.890684E-01    -2.46109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87236776     iterations=    18 aa      1.51621        0.866607        0.565923    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47740356     iterations=    20 aa    -0.438133        0.749833       -0.414790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47740356     iterations=    21 aa      1.42989        -1.77719       -0.760858E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87236776     iterations=    13 aa     -1.43030        0.192804       -0.444243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69339177     iterations=     9 aa      1.66102        -1.65680       -0.537784    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47740356     iterations=    11 aa     -1.01498       -0.459259         2.29650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87236776     iterations=    13 aa    -0.411326         2.37430         2.08736    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92708926     iterations=    33 aa      2.26740        0.455777        -1.05565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80427684     iterations=    20 aa     0.315749       -0.129507       -0.180585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97798029     iterations=    10 aa     -1.40001         1.35081        0.332702E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97798029     iterations=    16 aa    -0.705429         1.86141       -0.578632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09001839     iterations=    14 aa    -0.699819       -0.246356        -1.32555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91190114     iterations=     9 aa     0.220210       -0.811171        -1.10407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87236776     iterations=    25 aa      1.04137        -1.77161        -1.64387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67465051     iterations=     8 aa      1.99067        -2.28531        0.313658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80787594     iterations=    14 aa     0.271902       -0.363477        -1.44899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61404192     iterations=     9 aa     0.967501         1.41279         1.74054    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47740356     iterations=    16 aa     0.232153        -2.36284       -0.662403    
guidesymopt> BEST orientation guidesym value     -20.47740356     for aa    -0.4381334224        0.7498327950       -0.4147901157     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6622610     RMS=    0.6476612528E-02
guidesymcheck> mean and sd:         0.4757328058        0.3955728275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.9001329585        1.9001329585       -3.8400918687
guidesymcheck> mean and sd:         0.4636115024        0.3620226399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34270 E=    -119.905620819261     steps=   68 RMS= 0.63985E-02 Markov E=    -120.662261049888     t=     2082.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34271 E=    -120.483057572346     steps=   67 RMS= 0.71053E-02 Markov E=    -120.662261049888     t=     2082.9
guidesymopt> initial guidesym value for identity orientation=    -19.58539946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21043339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15906174     iterations=    12 aa      2.29195        0.634171       -0.491975    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21043339     iterations=    16 aa     0.687467        -2.16833       -0.944172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14068631     iterations=     9 aa      2.57536       -0.703590        -1.27431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03983144     iterations=    14 aa      1.26703        0.820076         2.33616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92431842     iterations=    11 aa     -1.30929         1.11379        -1.58865    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.21043339     iterations=    11 aa     -1.06347       -0.414342E-01    0.864515    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58196699     iterations=    15 aa     0.381737        0.998572        -2.18607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15906174     iterations=    12 aa     0.228845         2.42305        0.685822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21043339     iterations=    12 aa    -0.399054         1.05520        -1.39476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44287044     iterations=    17 aa     -2.26783        0.613771        -1.07576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82747319     iterations=    12 aa     -1.12491        -1.32391       -0.698251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87721467     iterations=    10 aa     0.850180        -1.89642        0.839849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07426052     iterations=    13 aa     -1.21446         1.48702        0.933560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72425203     iterations=     9 aa     -1.75468       -0.568664E-01    0.322033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70017313     iterations=    19 aa      2.17770        0.481894        -2.41799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92431842     iterations=     9 aa     0.588133         1.77023         1.38482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98498478     iterations=     8 aa     0.973522        0.174987         1.56086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03983144     iterations=    11 aa     0.424962        -1.07484       -0.732133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21043339     iterations=    11 aa      2.03173         1.13323         1.06467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44287044     iterations=     9 aa     -1.23782        -1.74751        0.294819    
guidesymopt> BEST orientation guidesym value     -20.58196699     for aa     0.3817373033        0.9985717187        -2.186072438     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4830576     RMS=    0.7105264880E-02
guidesymcheck> mean and sd:         0.5057842512        0.4270870731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8044482571        1.8044482571       -3.7668335688
guidesymcheck> mean and sd:         0.5069454584        0.3957107543 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34272 E=    -119.338522862933     steps=  130 RMS= 0.67233E-02 Markov E=    -120.483057572346     t=     2083.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34273 E=    -119.863332024949     steps=   99 RMS= 0.75945E-02 Markov E=    -120.483057572346     t=     2083.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34274 E=    -120.148240313529     steps=   75 RMS= 0.50595E-02 Markov E=    -120.483057572346     t=     2083.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34275 E=    -118.913610215732     steps=  129 RMS= 0.69985E-02 Markov E=    -120.483057572346     t=     2083.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34276 E=    -119.216570019410     steps=  177 RMS= 0.79774E-02 Markov E=    -120.483057572346     t=     2083.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34277 E=    -118.787973902863     steps=  155 RMS= 0.79286E-02 Markov E=    -120.483057572346     t=     2083.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34278 E=    -120.481108850225     steps=   72 RMS= 0.79174E-02 Markov E=    -120.483057572346     t=     2083.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34279 E=    -119.497729687644     steps=   79 RMS= 0.61534E-02 Markov E=    -120.481108850225     t=     2083.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34280 E=    -120.390465847161     steps=  176 RMS= 0.75634E-02 Markov E=    -120.481108850225     t=     2083.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34281 E=    -119.857657604776     steps=  117 RMS= 0.52151E-02 Markov E=    -120.481108850225     t=     2083.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34282 E=    -119.339789579331     steps=  131 RMS= 0.79789E-02 Markov E=    -120.481108850225     t=     2083.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34283 E=    -120.179954452926     steps=  177 RMS= 0.61579E-02 Markov E=    -120.481108850225     t=     2083.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34284 E=    -120.518494578321     steps=   70 RMS= 0.74603E-02 Markov E=    -120.481108850225     t=     2083.8
guidesymopt> initial guidesym value for identity orientation=    -19.79839288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42845017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23653389     iterations=     9 aa     0.419041        -1.05220       -0.763565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92163662     iterations=    19 aa    -0.186629E-01   -0.611223        -1.96016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82918605     iterations=    12 aa     -1.04165        0.957330E-01   -0.661257    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42845017     iterations=    11 aa      1.15327        -1.92648       -0.322740    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42845017     iterations=    18 aa     -1.02391       -0.133240         1.59424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82042555     iterations=    10 aa     0.447383        0.445171       -0.567172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81107995     iterations=     8 aa      1.16351       -0.855639       -0.835215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16752465     iterations=    10 aa    -0.598064       -0.605455       -0.496680E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94664792     iterations=    16 aa     0.801826        -1.57106         1.31051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93296540     iterations=     7 aa     0.921116        -2.29986        0.223069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01569061     iterations=    15 aa     0.230237       -0.546772E-01    0.959081E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01569061     iterations=    12 aa     0.233162        0.112613         1.45522    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.42845017     iterations=    15 aa    -0.549827        0.739367       -0.363959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92985128     iterations=    13 aa     -2.31246       -0.467534        0.656074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24866523     iterations=     6 aa     0.364677         2.26983        0.264771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86259763     iterations=     8 aa    -0.266244         2.58203        -1.19017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82918605     iterations=     7 aa      1.42004         1.67933        0.695417    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.42845017     iterations=    19 aa      2.37326        0.240078        0.872513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23653389     iterations=     9 aa    -0.129605        -1.24604        -1.61003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23653389     iterations=     9 aa     -1.51719         1.36439        0.407685E-01
guidesymopt> BEST orientation guidesym value     -20.42845017     for aa     0.6189877343         1.077051537        -2.463049985     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5184946     RMS=    0.7460339579E-02
guidesymcheck> mean and sd:         0.5065468811        0.3488701070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5078231777        0.3294723745 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34285 E=    -120.579111950854     steps=   77 RMS= 0.57298E-02 Markov E=    -120.518494578321     t=     2083.9
guidesymopt> initial guidesym value for identity orientation=    -19.94252649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33852799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21768042     iterations=    11 aa     -1.34352        -1.10455        -1.69122    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45150161     iterations=    13 aa      1.62937        -2.05785         1.31846    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63204894     iterations=    12 aa      1.33345       -0.357888        -1.61564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04480414     iterations=     8 aa     0.971780         1.24610        -1.90531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33852799     iterations=    11 aa      2.40110       -0.220736       -0.978921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33852799     iterations=    12 aa    -0.368394       -0.874669        0.604494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77413330     iterations=     9 aa     0.400484        0.617442E-01    0.279707E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63204894     iterations=    12 aa      1.06512        -1.50085        -2.66517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05072199     iterations=     9 aa      1.38939         2.92303        0.813614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03964133     iterations=    13 aa     -1.07341        -1.00016         1.05152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26571726     iterations=    11 aa     0.993713E-01    -1.17390        -1.22713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84265825     iterations=    13 aa    -0.450446E-01    0.242069         1.18280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23715371     iterations=    10 aa      1.76980       -0.862285         2.50970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10235315     iterations=     6 aa     0.133229         1.39069         2.14770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02698032     iterations=     8 aa     0.782991         1.64769         1.24645    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31523296     iterations=     8 aa     -1.28733        0.467823        -2.31218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33852799     iterations=    10 aa      2.35107        -1.11312        -1.25826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03964133     iterations=    17 aa     -1.07948         1.13777        -1.51309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96348887     iterations=    12 aa      2.12031       -0.113376E-01   -0.340792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26571726     iterations=    14 aa      1.05323       -0.401398        0.777702    
guidesymopt> BEST orientation guidesym value     -20.63204894     for aa      1.065121720        -1.500852341        -2.665173217     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5791120     RMS=    0.5729798765E-02
guidesymcheck> mean and sd:         0.5124206315        0.4544651515 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.0264895763        2.0264895763       -3.7787807387
      14        2.0548321452        2.0548321452       -3.8869660627
guidesymcheck> suggest replacing atom       14 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34286 E=     -120.1574264398 steps=  124 RMS= 0.68144E-02                               t=     2084.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34287 E=     -120.7154083963 steps=   64 RMS= 0.53220E-02                               t=     2084.0
guidesymcheck> mean and sd:         0.4976327697        0.4198232288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0954651730        4.1502973182       -3.8692130913
guidesymcheck> new minimum improves the energy from     -120.5791120     to     -120.7154084    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34288 E=    -119.860697955839     steps=  104 RMS= 0.71369E-02 Markov E=    -120.715408396283     t=     2084.1
guidesymopt> initial guidesym value for identity orientation=    -20.16616615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30743135    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69891736     iterations=     9 aa      1.36611        -1.77525       -0.220577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19429084     iterations=    14 aa     0.333835       -0.259265       -0.809232E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69891736     iterations=    10 aa      1.52062        -1.63604       -0.119537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92475115     iterations=    11 aa      1.62157       -0.244021        -2.00797    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17941100     iterations=    13 aa    -0.556958        -1.38714        -2.06971    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35522362     iterations=    15 aa      1.11957         1.99597       -0.227262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97547980     iterations=    19 aa    -0.101699        -1.54047         1.49768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11992028     iterations=     6 aa     0.287310        -2.18421         2.08688    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17941100     iterations=    12 aa      1.30760        0.846534         2.22720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42686931     iterations=    12 aa      1.88842        -2.35485        -1.71139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53835055     iterations=    15 aa     -2.47576        0.872854        -1.24334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30743135     iterations=    10 aa    -0.170937        -1.13089        -2.15642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33498411     iterations=    16 aa      1.55014       -0.726709         1.51295    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69891736     iterations=    12 aa     0.593657         1.08497        -2.46937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42686931     iterations=     9 aa     0.156790        -1.15403         1.26322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17941100     iterations=    12 aa     0.908651       -0.768097        0.664734E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17941100     iterations=    12 aa     -2.09920       -0.848562         1.38118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10377158     iterations=    10 aa     0.212504E-01    -2.78725         1.08393    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69891736     iterations=    29 aa      1.42246        -1.72687       -0.184614    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69891736     iterations=     9 aa    -0.557664        0.727540       -0.379970    
guidesymopt> BEST orientation guidesym value     -20.69891736     for aa      1.422462575        -1.726872804       -0.1846138386     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7154084     RMS=    0.7136932185E-02
guidesymcheck> mean and sd:         0.4873030783        0.3921775712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.1042819537        2.1042819537       -3.8692130913
guidesymcheck> mean and sd:         0.4815462352        0.3766899239 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34289 E=    -120.713649034868     steps=  112 RMS= 0.75699E-02 Markov E=    -120.715408396283     t=     2084.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34290 E=    -119.135989036253     steps=  163 RMS= 0.73795E-02 Markov E=    -120.713649034868     t=     2084.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34291 E=    -119.599478051958     steps=   94 RMS= 0.71182E-02 Markov E=    -120.713649034868     t=     2084.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34292 E=    -120.715229905199     steps=   95 RMS= 0.58373E-02 Markov E=    -120.713649034868     t=     2084.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34293 E=    -119.918508422789     steps=   87 RMS= 0.63983E-02 Markov E=    -120.715229905199     t=     2084.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34294 E=    -120.111530342625     steps=   78 RMS= 0.60300E-02 Markov E=    -120.715229905199     t=     2084.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34295 E=    -120.185137303670     steps=  156 RMS= 0.64812E-02 Markov E=    -120.715229905199     t=     2084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34296 E=    -120.715366376648     steps=   75 RMS= 0.59710E-02 Markov E=    -120.715229905199     t=     2084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34297 E=    -120.481498090044     steps=  106 RMS= 0.62403E-02 Markov E=    -120.715366376648     t=     2084.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34298 E=    -119.187194774821     steps=   89 RMS= 0.68472E-02 Markov E=    -120.715366376648     t=     2084.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34299 E=    -120.714039163349     steps=   68 RMS= 0.57719E-02 Markov E=    -120.715366376648     t=     2084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34300 E=    -119.697861529502     steps=   67 RMS= 0.61358E-02 Markov E=    -120.714039163349     t=     2084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34301 E=    -120.020050105550     steps=  100 RMS= 0.77838E-02 Markov E=    -120.714039163349     t=     2084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34302 E=    -120.714366458305     steps=  116 RMS= 0.49214E-02 Markov E=    -120.714039163349     t=     2084.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34303 E=    -120.317259975353     steps=  190 RMS= 0.75848E-02 Markov E=    -120.714366458305     t=     2085.0
guidesymopt> initial guidesym value for identity orientation=    -19.67881975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44317650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06854374     iterations=     8 aa     -2.61225       -0.709587        -1.56867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22823012     iterations=    12 aa     -1.01240        0.163507        0.991493    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44317650     iterations=    11 aa    -0.972149        -1.05412        -2.92370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22823012     iterations=    11 aa    -0.476598        0.880209       -0.684320    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44317650     iterations=    14 aa     0.984833        0.671844         2.33323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98949441     iterations=     7 aa      1.89396       -0.334087         2.30286    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44274474     iterations=    18 aa     -1.02259       -0.194090       -0.745411    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99481364     iterations=     8 aa      2.12968       -0.981456       -0.306597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84507577     iterations=    10 aa    -0.976044        -1.42267       -0.345841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90236628     iterations=     9 aa      2.69438       -0.370728       -0.713474    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44274474     iterations=    14 aa      2.02370        -1.44350        -1.29498    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22823012     iterations=    16 aa    -0.900070        0.413902        0.496660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87100865     iterations=    11 aa    -0.889205         1.46011         2.12179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28671292     iterations=    12 aa      1.24950       -0.699214         2.60408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77676742     iterations=    13 aa    -0.850988         1.62568        0.543466E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98949441     iterations=    20 aa    -0.260836         1.74683        0.336128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22823012     iterations=    12 aa     -1.01999        0.140732         1.03332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85197812     iterations=    15 aa     0.306960        -2.48773        -2.33470    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.44317650     iterations=    14 aa     -2.05918        -1.71100         1.28520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06854374     iterations=    11 aa      2.31160       -0.547866         1.21804    
guidesymopt> BEST orientation guidesym value     -20.44317650     for aa    -0.6949675807        -1.094980493        -2.632022578     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3172600     RMS=    0.7584750939E-02
guidesymcheck> mean and sd:         0.4465897100        0.2828101855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3192216050        1.3192216050       -3.6838108575
guidesymcheck> mean and sd:         0.4774608890        0.3317361328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4863510790        2.8055726841       -3.6838108575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34304 E=    -120.589527892240     steps=  122 RMS= 0.70170E-02 Markov E=    -120.317259975353     t=     2085.1
guidesymopt> initial guidesym value for identity orientation=    -20.36346470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44905891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79218648     iterations=    25 aa     -1.17070       -0.405031         2.01218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31177649     iterations=    17 aa     0.305665         1.47712       -0.406291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33332005     iterations=    10 aa      2.39297       -0.144403E-01   -0.381647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45778828     iterations=    11 aa      1.38146        -2.72499       -0.418165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24511423     iterations=     8 aa     0.953870        -1.17466        -1.11173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29870465     iterations=    17 aa     -1.41681       -0.836829E-02    0.960793    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93229650     iterations=    14 aa    -0.773010       -0.954932        -2.72647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64145824     iterations=    10 aa     -2.32368        0.223229        -1.05920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44905891     iterations=    17 aa    -0.788766E-01    0.125742        0.867017E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76616430     iterations=    10 aa     -1.23976         2.29891         1.47900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27621714     iterations=    15 aa      2.16987       -0.688717        -1.69239    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93229650     iterations=    15 aa     0.627748       -0.564588        0.580052E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22632956     iterations=    10 aa      1.43219        0.538797E-01   -0.580625E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76616430     iterations=     9 aa     0.416170        -1.26986         2.21833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28136248     iterations=    12 aa     -2.47958       -0.952022       -0.680454E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24511423     iterations=    10 aa     -1.72702       -0.365387        0.612222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22194071     iterations=    13 aa     0.244114E-01     1.69904        0.348709E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79218648     iterations=     7 aa    -0.877711        0.524792        0.455917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44905891     iterations=    11 aa    -0.150156        0.574585E-01     1.37433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79218648     iterations=    15 aa      2.16234       -0.446080        0.676503    
guidesymopt> BEST orientation guidesym value     -20.93229650     for aa     0.6277476595       -0.5645880304        0.5800520830E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5895279     RMS=    0.7017031656E-02
guidesymcheck> mean and sd:         0.4537719679        0.3256988745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4790170330        0.3731389255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8867709413        2.0248976043       -3.6475766840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34305 E=    -119.101208933866     steps=  152 RMS= 0.55620E-02 Markov E=    -120.589527892240     t=     2085.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34306 E=    -120.721812999098     steps=  147 RMS= 0.76210E-02 Markov E=    -120.589527892240     t=     2085.3
guidesymopt> initial guidesym value for identity orientation=    -20.04839482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34907392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92287919     iterations=    15 aa     -1.37068       -0.706706       -0.551623    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43372496     iterations=    22 aa    -0.208599E-01    0.987986         1.07527    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43372496     iterations=    33 aa     -1.62031        -1.51727       -0.284883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13254501     iterations=    16 aa    -0.109734       -0.200056E-01     1.97187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23147363     iterations=     9 aa     0.709510E-01     3.10280       -0.368178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96435025     iterations=     8 aa      1.23836        0.859452       -0.989739    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49489260     iterations=    11 aa    -0.986345       -0.642487E-02    -1.88700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07548922     iterations=     8 aa     0.779235        -1.92027        -1.49870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97128003     iterations=     7 aa     0.533008       -0.438455        -1.64233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23147363     iterations=    23 aa    -0.997149         2.85698       -0.327452    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13254501     iterations=     9 aa    -0.709218E-01    0.623424E-01    0.170547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13254501     iterations=    11 aa    -0.917112         3.09150        0.697264E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04253472     iterations=    20 aa     0.834707       -0.394394        0.405674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53340417     iterations=    10 aa    -0.931171        0.408908        0.647395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53148560     iterations=    19 aa     0.293671         1.22268        -1.82251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49489260     iterations=     7 aa      1.27043         1.92627       -0.312773E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24660655     iterations=    19 aa     -1.63929        0.624108         1.96191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02155453     iterations=     8 aa    -0.831065         1.94957        -1.22102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02155453     iterations=    15 aa      1.22413        0.431440        0.974508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53340417     iterations=    17 aa     0.973663        -1.93956       -0.391633    
guidesymopt> BEST orientation guidesym value     -21.04253472     for aa     0.8347074009       -0.3943942738        0.4056743241     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7218130     RMS=    0.7620953144E-02
guidesymcheck> mean and sd:         0.3741874194        0.2635018264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.2298201650        1.2298201650       -3.2295408202
guidesymcheck> mean and sd:         0.4276543366        0.3796506946 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.7263493115        2.2273271362       -3.8883058949
      55        1.9956947023        2.5756727866       -3.4767244591
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34307 E=     -119.2510481653 steps=   74 RMS= 0.63656E-02                               t=     2085.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34308 E=     -118.9784975412 steps=   63 RMS= 0.77362E-02                               t=     2085.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34309 E=    -119.366858326885     steps=  114 RMS= 0.77028E-02 Markov E=    -120.721812999098     t=     2085.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34310 E=    -119.615286635416     steps=   87 RMS= 0.78643E-02 Markov E=    -120.721812999098     t=     2085.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34311 E=    -119.916910935580     steps=   84 RMS= 0.69406E-02 Markov E=    -120.721812999098     t=     2085.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34312 E=    -120.024302844683     steps=  104 RMS= 0.67230E-02 Markov E=    -120.721812999098     t=     2085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34313 E=    -119.904535656402     steps=   93 RMS= 0.41013E-02 Markov E=    -120.721812999098     t=     2085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34314 E=    -119.967151376216     steps=  119 RMS= 0.71237E-02 Markov E=    -120.721812999098     t=     2085.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34315 E=    -120.267816748998     steps=  127 RMS= 0.49470E-02 Markov E=    -120.721812999098     t=     2085.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34316 E=    -119.275153340892     steps=  176 RMS= 0.68480E-02 Markov E=    -120.721812999098     t=     2086.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34317 E=    -120.429755309360     steps=   86 RMS= 0.77538E-02 Markov E=    -120.721812999098     t=     2086.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34318 E=    -119.858551200004     steps=   84 RMS= 0.78842E-02 Markov E=    -120.721812999098     t=     2086.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34319 E=    -120.735643235166     steps=   82 RMS= 0.73974E-02 Markov E=    -120.721812999098     t=     2086.1
guidesymopt> initial guidesym value for identity orientation=    -20.00252306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03465272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27693250     iterations=     8 aa     -1.11341         1.69937        -1.62371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23319119     iterations=    11 aa    -0.721813        -1.10477       -0.936221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47736584     iterations=    13 aa     0.994946       -0.734091         2.65064    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20354228     iterations=    10 aa    -0.245521        0.536871       -0.891701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27693250     iterations=     7 aa      1.44000       -0.229044       -0.524352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23847582     iterations=     8 aa     0.215559        0.680366E-01     1.16266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15862777     iterations=     7 aa    -0.822141        0.702917        -1.61686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27693250     iterations=     9 aa     -1.28692        -1.24197        0.890116    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03465272     iterations=    24 aa     0.420661       -0.867765       -0.856990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87374340     iterations=    13 aa      1.98165       -0.633056        -1.96481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20354228     iterations=     8 aa      2.14232        -1.42500        0.724508E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87374340     iterations=     8 aa      1.97643        -1.05582        -2.16001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86138620     iterations=    15 aa     0.678159E-01     1.06017       -0.437866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11558336     iterations=    12 aa     -1.66119       -0.626077       -0.152369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07495926     iterations=    10 aa     0.892062       -0.327032        -1.78656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13060752     iterations=     8 aa     -1.86204        0.635772       -0.824121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06090334     iterations=     8 aa      1.48395         1.17013        -1.91750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43906208     iterations=    12 aa     -1.33757        -1.78811       -0.850578E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43906208     iterations=    13 aa    -0.467202        0.967719         1.86502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47736584     iterations=    17 aa      2.12305         1.02085       -0.621820    
guidesymopt> BEST orientation guidesym value     -21.03465272     for aa     0.4206608575       -0.8677654319       -0.8569900873     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7356432     RMS=    0.7397361310E-02
guidesymcheck> mean and sd:         0.3794908837        0.2647812118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4223698077        0.4064422499 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        2.0751836144        2.6403455916       -3.8948822945
      55        2.1143839363        2.5273489120       -3.3975577711
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34320 E=     -119.3698940077 steps=  134 RMS= 0.56224E-02                               t=     2086.2
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34321 E=     -118.7032853281 steps=   87 RMS= 0.73216E-02                               t=     2086.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34322 E=    -118.962872339504     steps=   66 RMS= 0.64122E-02 Markov E=    -120.735643235166     t=     2086.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34323 E=    -119.738677606858     steps=  115 RMS= 0.71033E-02 Markov E=    -120.735643235166     t=     2086.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34324 E=    -120.311633152249     steps=   88 RMS= 0.62427E-02 Markov E=    -120.735643235166     t=     2086.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34325 E=    -119.595335814484     steps=  100 RMS= 0.64854E-02 Markov E=    -120.735643235166     t=     2086.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34326 E=    -120.699411796596     steps=   97 RMS= 0.76197E-02 Markov E=    -120.735643235166     t=     2086.6
guidesymopt> initial guidesym value for identity orientation=    -19.98352929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03256564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90017056     iterations=     7 aa      1.83113        -1.24221         1.63704    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55468187     iterations=    18 aa    -0.187505        0.977917         1.36414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07229055     iterations=    11 aa    -0.161936        0.193782E-01    -1.46124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55468187     iterations=    10 aa     -1.01582        0.805075         2.62008    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03256564     iterations=    11 aa    -0.695399         2.19793       -0.662142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55468187     iterations=    17 aa     0.219993        -2.31168        0.683990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17490474     iterations=     9 aa    -0.284377E-01    0.177783        -1.12185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25955902     iterations=    11 aa      1.36280       -0.688625        -1.04335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17490474     iterations=    11 aa    -0.127531        0.114111        0.239241    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03256564     iterations=    14 aa     -1.52385         1.62228       -0.185693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19936430     iterations=    17 aa    -0.924028        -2.68158       -0.728091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55468187     iterations=     9 aa     -1.27515        0.667836         2.92504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55371443     iterations=    25 aa     -1.14620       -0.145038         1.66183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55371443     iterations=    12 aa      1.58081        -1.43046        0.690111E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16717344     iterations=    12 aa     0.253587         1.47673        -1.40437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04169746     iterations=     9 aa    -0.849549         1.53840        -1.09296    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03256564     iterations=     9 aa      1.03646         2.42364        -1.27087    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03256564     iterations=    14 aa    -0.804746         2.14516       -0.608451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12603918     iterations=     7 aa      1.58852       -0.189931       -0.844681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13995314     iterations=     4 aa     0.748555        -2.61227        -1.39423    
guidesymopt> BEST orientation guidesym value     -21.03256564     for aa      1.036462114         2.423643981        -1.270874346     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6994118     RMS=    0.7619724757E-02
guidesymcheck> mean and sd:         0.4009118487        0.3272353930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.3892404988        1.3892404988       -3.4493138941
guidesymcheck> mean and sd:         0.4079557568        0.3258500201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4413871766        1.6926815323       -3.6774380037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34327 E=    -119.850748491867     steps=  127 RMS= 0.55683E-02 Markov E=    -120.699411796596     t=     2086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34328 E=    -120.097307636444     steps=   84 RMS= 0.57942E-02 Markov E=    -120.699411796596     t=     2086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34329 E=    -120.736278643451     steps=   93 RMS= 0.64903E-02 Markov E=    -120.699411796596     t=     2086.8
guidesymopt> initial guidesym value for identity orientation=    -19.92961763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52191668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11515643     iterations=    23 aa     -1.16831        -2.61852       -0.773677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39223404     iterations=    25 aa     0.581930E-01    -1.23297         1.73230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98199105     iterations=    10 aa    -0.896496        -1.02814        0.496996    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52191668     iterations=    13 aa     -1.74760        -1.40257       -0.390697    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96108883     iterations=    15 aa    -0.625445        -1.12459        -2.58479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20808756     iterations=    10 aa     -1.38223         1.20123        -1.27701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48622064     iterations=    21 aa    -0.541486        0.972637       -0.547252    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48379315     iterations=    10 aa      1.67253        -2.36453        -1.36488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10289412     iterations=    10 aa    -0.766505        0.776697        -1.74722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48622064     iterations=    27 aa     0.599150         1.27413        -2.18760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91829450     iterations=     8 aa     -2.22654         1.37204       -0.571220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20808756     iterations=     8 aa      1.19826        0.976057        0.859403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00985366     iterations=     8 aa     -1.75753        0.165128         1.71459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39223404     iterations=    16 aa    -0.159616         2.30910         1.14176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85598691     iterations=    14 aa     -1.20726         1.22353         1.80636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08391827     iterations=    14 aa     -1.53008        -1.00595         1.37024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52191668     iterations=    16 aa    -0.840929        0.890175         2.35199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26075011     iterations=     7 aa     0.408157         1.85967       -0.257712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44302600     iterations=     9 aa    -0.419118       -0.741666        0.176215E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10289412     iterations=     7 aa    -0.226922        -1.17914         2.21062    
guidesymopt> BEST orientation guidesym value     -20.96108883     for aa    -0.6254447599        -1.124590509        -2.584789764     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7362786     RMS=    0.6490271841E-02
guidesymcheck> mean and sd:         0.3957211892        0.2941584164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4149539115        0.3480332433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9888626917        2.4615519704       -3.9000876165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34330 E=    -119.021925987379     steps=   72 RMS= 0.49650E-02 Markov E=    -120.736278643451     t=     2086.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34331 E=    -120.736950698453     steps=   65 RMS= 0.66925E-02 Markov E=    -120.736278643451     t=     2086.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34332 E=    -120.698403300769     steps=  113 RMS= 0.78478E-02 Markov E=    -120.736950698453     t=     2086.9
guidesymopt> initial guidesym value for identity orientation=    -20.02765418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03641063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59122070     iterations=    15 aa    -0.975833        0.102509        -1.48051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59755123     iterations=     8 aa      1.16760       -0.463683        -2.52467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52781556     iterations=    10 aa    -0.580291       -0.657043       -0.394935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59122070     iterations=     9 aa      1.92472        -2.01387        -1.31832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15836584     iterations=     8 aa     -1.44981        0.695801         1.17887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79341548     iterations=    11 aa     -2.09361        0.289533       -0.170435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59755123     iterations=    21 aa     0.284236        -2.31786        0.718335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18080088     iterations=    13 aa     -2.82145        0.863442        0.316743E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59122070     iterations=    16 aa     0.246908        -1.05397         2.04163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12533692     iterations=     6 aa     -1.58363       -0.418970         1.89915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32528614     iterations=     9 aa     0.724539        -1.10322        0.995534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59122070     iterations=    23 aa      2.24020        -1.32870        -1.16390    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03641063     iterations=    13 aa      1.01047        0.326866         1.77855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15453015     iterations=    21 aa      1.00379         1.21113        0.656363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59122070     iterations=    11 aa      2.38898       -0.347517       -0.850932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34633879     iterations=     8 aa    -0.423968        -2.55715        -1.35434    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12533692     iterations=     9 aa     0.513441         1.46760        -1.65682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59755123     iterations=    18 aa      1.02065        0.140466        -1.61741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19481768     iterations=    10 aa      1.11441         1.69373         1.50256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17798272     iterations=     5 aa      2.83841        0.747549        0.752729E-01
guidesymopt> BEST orientation guidesym value     -21.03641063     for aa      1.010468100        0.3268663149         1.778550761     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6984033     RMS=    0.7847762770E-02
guidesymcheck> mean and sd:         0.3980953167        0.3000143038 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4062675537        0.3502254886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0936290585        2.5852702345       -3.8928021168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34333 E=    -119.939406749601     steps=   85 RMS= 0.69190E-02 Markov E=    -120.698403300769     t=     2087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34334 E=    -119.744745211569     steps=   97 RMS= 0.71074E-02 Markov E=    -120.698403300769     t=     2087.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34335 E=    -118.694539059894     steps=   99 RMS= 0.73308E-02 Markov E=    -120.698403300769     t=     2087.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34336 E=    -119.808240639977     steps=   98 RMS= 0.58264E-02 Markov E=    -120.698403300769     t=     2087.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34337 E=    -120.722539497900     steps=   88 RMS= 0.49171E-02 Markov E=    -120.698403300769     t=     2087.2
guidesymopt> initial guidesym value for identity orientation=    -20.02611423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10868350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09312667     iterations=    11 aa      2.91640        0.173683E-01    0.282183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08911016     iterations=    16 aa     0.966224        -2.17891         1.91285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48181408     iterations=    12 aa      1.24726         1.93774       -0.347345E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23449928     iterations=     8 aa      1.38147         1.25404        -1.25816    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10868350     iterations=    12 aa     0.201728         2.44086        -1.02415    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24271842     iterations=     9 aa     -1.29675       -0.204607       -0.263945    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22769600     iterations=    10 aa     0.766865E-01    0.295603         2.75359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50491415     iterations=    11 aa      2.23598         1.18044         1.30511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50491415     iterations=    27 aa    -0.660414        -2.33079        -1.15741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23449928     iterations=    10 aa    -0.712008         1.57184        0.589317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85832168     iterations=    10 aa     0.442187E-01     1.73627        -1.50256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04672842     iterations=    12 aa     -1.02246       -0.162180         2.30267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43194956     iterations=    14 aa     0.870272        -2.24401        0.967767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43194956     iterations=    10 aa     -2.03029        -1.02967       -0.594693    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10868350     iterations=    13 aa     0.931839        0.889871         2.56016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50491415     iterations=    12 aa      1.91265        -1.01481        0.327935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48181408     iterations=    12 aa      2.00586         1.23355       -0.485213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07326026     iterations=     8 aa     0.748331        0.344356       -0.319906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43194956     iterations=    11 aa     0.622222        0.700257       -0.316414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07374842     iterations=    10 aa      1.19967         1.63411         1.41723    
guidesymopt> BEST orientation guidesym value     -21.10868350     for aa     0.9318393336        0.8898709628         2.560161643     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7225395     RMS=    0.4917135241E-02
guidesymcheck> mean and sd:         0.3692040263        0.2629785613 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4204956888        0.3954534463 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.8444688861        2.3745215673       -3.8807519919
      55        2.0877896296        2.5951011976       -3.4775225819
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34338 E=     -119.2495098600 steps=   55 RMS= 0.73133E-02                               t=     2087.3
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34339 E=     -118.9789651859 steps=   70 RMS= 0.58400E-02                               t=     2087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34340 E=    -119.493034082616     steps=   84 RMS= 0.72395E-02 Markov E=    -120.722539497900     t=     2087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34341 E=    -119.770344046274     steps=   74 RMS= 0.74014E-02 Markov E=    -120.722539497900     t=     2087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34342 E=    -120.591925250777     steps=  114 RMS= 0.73531E-02 Markov E=    -120.722539497900     t=     2087.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34343 E=    -119.557187272431     steps=   78 RMS= 0.65098E-02 Markov E=    -120.722539497900     t=     2087.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34344 E=    -120.166828351929     steps=   80 RMS= 0.75897E-02 Markov E=    -120.722539497900     t=     2087.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34345 E=    -118.554072038825     steps=  182 RMS= 0.56316E-02 Markov E=    -120.722539497900     t=     2087.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34346 E=    -118.676457325205     steps=  110 RMS= 0.78532E-02 Markov E=    -120.722539497900     t=     2087.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34347 E=    -120.159582770908     steps=   77 RMS= 0.63944E-02 Markov E=    -120.722539497900     t=     2087.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34348 E=    -120.334330300690     steps=   98 RMS= 0.77765E-02 Markov E=    -120.722539497900     t=     2087.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34349 E=    -120.096232548372     steps=  126 RMS= 0.71321E-02 Markov E=    -120.722539497900     t=     2087.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34350 E=    -120.231306316866     steps=  121 RMS= 0.71521E-02 Markov E=    -120.722539497900     t=     2088.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34351 E=    -120.810337259481     steps=  106 RMS= 0.62629E-02 Markov E=    -120.722539497900     t=     2088.1
guidesymopt> initial guidesym value for identity orientation=    -20.10326261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37676588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.37676588     iterations=    10 aa     -2.08191        0.789665        0.299235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48804703     iterations=    16 aa      2.19259       -0.468222E-01    0.499222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20969289     iterations=    17 aa    -0.886437        -1.02603        0.871407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19563595     iterations=     9 aa    -0.607885         1.69543        0.568988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19563595     iterations=     6 aa    -0.199486         1.76037        0.236407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41923387     iterations=    19 aa      2.31399        0.169369        0.908525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52971487     iterations=    13 aa    -0.833401         1.21407        -3.07819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31340785     iterations=    18 aa     0.184463        0.859597        -2.57594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20969289     iterations=    14 aa    -0.718769        -1.19942         1.15937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26894249     iterations=     9 aa    -0.416707         1.39413        0.139536    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37676588     iterations=    11 aa      1.02260        0.265186         1.62949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48804703     iterations=    13 aa    -0.313054         1.05983        -1.50478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09113311     iterations=     7 aa     -1.87756         1.08981        -1.48351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52971487     iterations=    10 aa    -0.200418       -0.914835         1.12396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19745533     iterations=    12 aa      1.56135       -0.490118         1.59844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48804703     iterations=    29 aa    -0.449139        -2.51439        -1.32801    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37676588     iterations=    12 aa     0.497508       -0.813767       -0.719496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19486066     iterations=    14 aa    -0.149950         2.98726       -0.224773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55073013     iterations=     9 aa     -2.43694         1.41890         1.57767    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37676588     iterations=    11 aa     -2.31016       -0.651524        0.950962    
guidesymopt> BEST orientation guidesym value     -21.37676588     for aa     -2.310162122       -0.6515244382        0.9509621205     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8103373     RMS=    0.6262909267E-02
guidesymcheck> mean and sd:         0.4005632838        0.3793456620 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.7437271323        1.7437271323       -3.9101457348
      55        1.8093209849        1.8093209849       -3.5108569863
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34352 E=     -119.9527358646 steps=   87 RMS= 0.49601E-02                               t=     2088.2
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34353 E=     -119.7507548684 steps=  120 RMS= 0.65796E-02                               t=     2088.2
guidesymcheck> mean and sd:         0.3394883754        0.2587534885 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34354 E=    -119.142209723145     steps=  105 RMS= 0.62428E-02 Markov E=    -120.810337259481     t=     2088.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34355 E=    -120.101484701418     steps=  100 RMS= 0.69789E-02 Markov E=    -120.810337259481     t=     2088.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34356 E=    -120.082697121249     steps=  159 RMS= 0.70432E-02 Markov E=    -120.810337259481     t=     2088.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34357 E=    -120.809897650249     steps=  112 RMS= 0.77839E-02 Markov E=    -120.810337259481     t=     2088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34358 E=    -119.676189053134     steps=  125 RMS= 0.70157E-02 Markov E=    -120.809897650249     t=     2088.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34359 E=    -120.722426402817     steps=  104 RMS= 0.56081E-02 Markov E=    -120.809897650249     t=     2088.6
guidesymopt> initial guidesym value for identity orientation=    -20.11761034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50709061    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50709061     iterations=    14 aa      1.80617         1.14111       -0.439718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20759611     iterations=     9 aa    -0.619057        0.335309E-01    0.834818    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63431310     iterations=    11 aa     -2.05317        -1.02872       -0.612004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08217949     iterations=    12 aa     -1.42503       -0.158493E-01    0.207568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23381158     iterations=     9 aa      1.78664       -0.711559         1.51467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28067308     iterations=     9 aa     -1.57370        0.892312       -0.963881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12786711     iterations=    10 aa    -0.987988       -0.256679        -2.48846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38083549     iterations=    13 aa      2.12839        -1.10977        -1.31908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28067308     iterations=    16 aa     -1.68931        0.434398       -0.583703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28067308     iterations=    10 aa      1.43568        0.205997E-01   -0.211526    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63431310     iterations=     9 aa     0.520377        -2.29648        0.801710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28067308     iterations=     9 aa      1.18737        -1.07316        -1.41467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49797525     iterations=    12 aa     0.510347         1.29423        -2.47095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23381158     iterations=    11 aa     -1.06484         1.13587        0.968725    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28466868     iterations=    10 aa    -0.362692        -1.12120        -2.23958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02986857     iterations=     7 aa    -0.839305E-01    -1.31645         2.25650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86494271     iterations=    17 aa     -1.94186        -1.61658        -1.08709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28067308     iterations=    11 aa    -0.996995        -1.60381         1.25813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28067308     iterations=     6 aa     -1.13298         1.66516        -1.57508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16800675     iterations=     9 aa      1.94652        0.796134        -1.52904    
guidesymopt> BEST orientation guidesym value     -21.28466868     for aa    -0.3626915786        -1.121195500        -2.239582770     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7224264     RMS=    0.5608050695E-02
guidesymcheck> mean and sd:         0.3517406156        0.2832912659 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4011930319        0.3688972631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9325228008        2.3005436709       -3.8828390011
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34360 E=    -120.722701737307     steps=   68 RMS= 0.48681E-02 Markov E=    -120.722426402817     t=     2088.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34361 E=    -120.294120255650     steps=  109 RMS= 0.68884E-02 Markov E=    -120.722701737307     t=     2088.8
guidesymopt> initial guidesym value for identity orientation=    -20.06157671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19382292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03840865     iterations=    14 aa     0.251575        -1.82527        0.437076    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19382292     iterations=    13 aa    -0.970553E-01    0.112886         2.63292    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44600105     iterations=    20 aa    -0.265899        0.634421        -1.09406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36455372     iterations=    11 aa      1.42528        -2.24791         1.08760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91126317     iterations=     8 aa    -0.935817        -1.27362       -0.900321E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05452873     iterations=     5 aa     0.475736         1.48924       -0.874155    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75772640     iterations=    14 aa      1.01355        0.385322         1.85279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19145983     iterations=     8 aa    -0.671377       -0.140059        -1.36009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11165707     iterations=    13 aa     0.315837       -0.627645        -1.37298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51264732     iterations=    10 aa     0.499106        0.906598        0.526078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19382292     iterations=    17 aa     0.133083       -0.159636E-01    -2.16171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03840865     iterations=     7 aa      2.06849       -0.928600         1.70754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51264732     iterations=    10 aa     -2.17761         1.33125        -1.38818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04917171     iterations=    13 aa    -0.507256        0.869614        -1.86550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03840865     iterations=    14 aa     0.469879         1.24207       -0.320057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09237228     iterations=     7 aa     -1.43239        0.502943       -0.298929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89337793     iterations=     5 aa      1.44368         1.33167        0.998629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16157739     iterations=    12 aa      1.59764        -1.43661        0.806120    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75772640     iterations=    12 aa     0.898336       -0.270438        0.655711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03840865     iterations=    15 aa     0.713993        -1.75355        0.781383    
guidesymopt> BEST orientation guidesym value     -20.75772640     for aa     0.8983357712       -0.2704380222        0.6557106168     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2941203     RMS=    0.6888404798E-02
guidesymcheck> mean and sd:         0.4974787579        0.4500697211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.2884980745        2.2884980745       -3.4606548069
guidesymcheck> mean and sd:         0.4602104210        0.4378960693 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.0125857059        2.3534748664       -3.4678807033
      55        2.4048934195        2.9634681825       -3.2064797412
guidesymcheck> suggest replacing atom       55 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34362 E=     -119.3587511519 steps=   53 RMS= 0.73268E-02                               t=     2088.8
guidesymcheck> suggest replacing atom       37 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34363 E=     -119.4378212824 steps=  110 RMS= 0.57615E-02                               t=     2088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34364 E=    -119.708366757023     steps=  115 RMS= 0.77990E-02 Markov E=    -120.294120255650     t=     2089.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34365 E=    -119.518674666813     steps=   85 RMS= 0.50834E-02 Markov E=    -120.294120255650     t=     2089.0
guidesymopt> initial guidesym value for identity orientation=    -20.06636080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27644025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05884109     iterations=    11 aa    -0.868322        0.363471       -0.696831    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61012469     iterations=    10 aa     -1.72815        -1.34590       -0.525391E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68507513     iterations=    10 aa     0.738813        0.814147        -2.80777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61012469     iterations=    16 aa     -1.80998        -1.23750       -0.122395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61012469     iterations=    13 aa     -1.83892        -1.19634       -0.148209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52105435     iterations=    22 aa    -0.207999E-01     2.39787        -1.04007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67291684     iterations=    12 aa      1.03963       -0.402300        -1.57523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27644025     iterations=    15 aa    -0.530070E-01    0.148980         2.89188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61012469     iterations=    12 aa     -1.68036         2.31401        -1.46896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22259019     iterations=    12 aa      1.42686        -1.15388        0.877427    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68507513     iterations=     7 aa     0.212148        0.855597        -1.90982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25609398     iterations=     9 aa     -1.15446        -1.25826        -1.50760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55991695     iterations=    14 aa     0.773067         1.43533        -2.79443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47729606     iterations=    19 aa     0.691248       -0.847613       -0.579654E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52105435     iterations=     9 aa     -1.05455         1.96556       -0.550907    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27644025     iterations=    19 aa     -2.77693        -1.22045       -0.833010E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26944393     iterations=     6 aa    -0.771635         1.74460        -1.69860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12726884     iterations=     7 aa     -1.78540       -0.209035       -0.867003E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25726947     iterations=    19 aa     0.966252         1.58682       -0.913171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52105435     iterations=     7 aa    -0.513599        -1.21817        -2.47678    
guidesymopt> BEST orientation guidesym value     -20.68507513     for aa     0.2121479391        0.8555969509        -1.909819493     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5186747     RMS=    0.5083364469E-02
guidesymcheck> mean and sd:         0.4767556578        0.3818998706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6970246435        1.6970246435       -3.8067518343
guidesymcheck> mean and sd:         0.4556225155        0.3392466730 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34366 E=    -119.702018155886     steps=  104 RMS= 0.69280E-02 Markov E=    -119.518674666813     t=     2089.1
guidesymopt> initial guidesym value for identity orientation=    -20.18490507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66900824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32634776     iterations=    17 aa     -1.59726       -0.407765        0.388424    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66900824     iterations=     8 aa     0.891970       -0.622419       -0.131383E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46123888     iterations=    12 aa      1.33898        -2.94632        0.906820E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21001320     iterations=     8 aa     -1.61673        -1.13584        0.448117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36855341     iterations=     8 aa     -1.85109       -0.587288        -2.14500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65781340     iterations=    17 aa     -1.29214        0.346232        -2.24109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65781340     iterations=    15 aa      1.82874         1.13585       -0.528556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10781331     iterations=     7 aa    -0.354698         2.06795        0.323285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26992259     iterations=     7 aa    -0.802549         1.83212        -2.15322    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67152038     iterations=    11 aa     -2.28077        0.769279        -1.15738    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66900824     iterations=    22 aa     -1.36989        -2.40168         1.66595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29790961     iterations=    17 aa      2.19567        0.623379         1.89151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18515946     iterations=     8 aa      1.89471        0.411029       -0.769128    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67152038     iterations=    24 aa      1.08912       -0.870080        -2.50544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59135369     iterations=    10 aa      1.05879         2.38117         1.70233    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67152038     iterations=    12 aa      1.14093       -0.463911        -2.02323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23000767     iterations=    10 aa    -0.768196       -0.643432         1.36938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65781340     iterations=    29 aa     -1.22984        0.548579E-01    -1.87300    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83034642     iterations=    12 aa    -0.685147       -0.870326         2.84764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65781340     iterations=    15 aa     -1.31148        0.553343        -2.46580    
guidesymopt> BEST orientation guidesym value     -20.83034642     for aa    -0.6851469759       -0.8703257761         2.847635460     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7020182     RMS=    0.6927998036E-02
guidesymcheck> mean and sd:         0.4602808139        0.3512117383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7408228584        1.7408228584       -3.7273745788
guidesymcheck> mean and sd:         0.4629352928        0.3589808041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34367 E=    -119.691869458480     steps=   91 RMS= 0.73741E-02 Markov E=    -119.702018155886     t=     2089.2
guidesymopt> initial guidesym value for identity orientation=    -20.27397467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78566967    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79253460     iterations=    13 aa      1.09558       -0.389255        -1.94530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60559954     iterations=     8 aa     -2.90997        0.711715        0.142500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60559954     iterations=    12 aa      2.24846         2.17158       -0.268193    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93902951     iterations=    15 aa    -0.182207         2.14947        0.752896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20961797     iterations=    13 aa     -1.04665        -1.82158         1.05156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20961797     iterations=    10 aa     0.481211         1.30949         1.70112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67167475     iterations=     9 aa     -1.40315        -1.69352       -0.454261E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60559954     iterations=    11 aa     0.174546       -0.467305E-01     1.12860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24011204     iterations=    12 aa    -0.165790E-01    -1.24020       -0.765692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67167475     iterations=    17 aa    -0.718287        0.998611         2.30873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79253460     iterations=    17 aa     -1.84087        -1.16985       -0.187104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78566967     iterations=    23 aa      1.13714       -0.187353        0.818020    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93902951     iterations=    19 aa     -1.36058        0.389947        -2.29229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60559954     iterations=    12 aa     0.203047        0.534197E-01     2.16290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67167475     iterations=    14 aa     -2.21069       -0.614906       -0.706005    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06820044     iterations=    17 aa     0.584082        -2.39004       -0.487270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78566967     iterations=    10 aa    -0.411748        -1.36312        -2.15924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60559954     iterations=    13 aa    -0.327498         2.98190       -0.152523    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06820044     iterations=    16 aa     0.898113E-01    0.837028        -1.67279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18380452     iterations=     8 aa    -0.943656E-01    -1.68426        -2.28711    
guidesymopt> BEST orientation guidesym value     -21.06820044     for aa     0.8981129669E-01    0.8370284836        -1.672787751     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6918695     RMS=    0.7374139651E-02
guidesymcheck> mean and sd:         0.4400118010        0.3854120129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7483471830        1.7483471830       -3.3489486114
guidesymcheck> mean and sd:         0.4667500758        0.4130057587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34368 E=    -119.756262553569     steps=   62 RMS= 0.72507E-02 Markov E=    -119.691869458480     t=     2089.3
guidesymopt> initial guidesym value for identity orientation=    -20.26779175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86339646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52194913     iterations=     9 aa     -1.37410        -1.51810        -1.16512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48359080     iterations=    11 aa     -1.09056        -3.15785         1.05326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31050226     iterations=     7 aa     0.143117         2.04483         1.74401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31050226     iterations=     7 aa     0.216831         2.01319         1.69876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22305468     iterations=     7 aa      1.51861        0.845483E-01     2.05322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41132754     iterations=     8 aa      2.11344        0.550463        -1.86002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50500392     iterations=     7 aa      1.92652        0.821348       -0.154520    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92096296     iterations=    12 aa      2.32506        0.475334E-01    -1.19339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86486761     iterations=    24 aa     0.972777        -2.34377         1.28067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21459338     iterations=    13 aa     0.800795         1.43563         2.17029    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07020402     iterations=    35 aa      2.29882         1.68551         1.08927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75109018     iterations=     6 aa     0.372783        0.877510        0.465545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52194913     iterations=    13 aa    -0.211201         1.25974        0.488406E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50500392     iterations=    15 aa    -0.846480       -0.626057        0.192507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31050226     iterations=     9 aa    -0.129916        -1.82099         1.90661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50500392     iterations=     7 aa     0.479701        -1.34856         2.42439    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25738241     iterations=    10 aa     0.386494       -0.456358       -0.925977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41132754     iterations=     8 aa     0.642753         1.62691       -0.624244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55112412     iterations=    10 aa     -3.01533       -0.239760        0.165427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75109018     iterations=     7 aa     0.722471        0.617656       -0.387826    
guidesymopt> BEST orientation guidesym value     -21.07020402     for aa      2.298822183         1.685511852         1.089265024     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7562626     RMS=    0.7250732158E-02
guidesymcheck> mean and sd:         0.4567956857        0.3984381527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7217148282        1.7217148282       -3.1428822658
guidesymcheck> mean and sd:         0.4428155083        0.3976537773 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9480603944        3.1115515772       -3.4552429012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34369 E=    -120.249097018058     steps=  144 RMS= 0.42658E-02 Markov E=    -119.756262553569     t=     2089.4
guidesymopt> initial guidesym value for identity orientation=    -19.98986423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36547494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40091059     iterations=    15 aa      2.35663        0.804628E-01    -1.27451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06054218     iterations=    11 aa     -1.20669        -1.06721        -1.46738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37549828     iterations=    13 aa      1.06060       -0.714382        -2.33201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36547494     iterations=    11 aa     -2.43713        0.322244       -0.745766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37549828     iterations=    11 aa     0.142986        -2.36615         1.00061    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19080375     iterations=    25 aa     0.746018         3.15569         1.48501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12578356     iterations=    11 aa     0.480672        -1.94398        -1.91923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19452846     iterations=    13 aa    -0.269356       -0.219809       -0.760644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36547494     iterations=    10 aa     -2.42754        0.587399       -0.834683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93481918     iterations=     8 aa     -1.13873        0.247969E-01   -0.377454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12090078     iterations=    10 aa    -0.943651        -1.62831        0.480496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26340819     iterations=     9 aa     0.828843         2.97455       -0.239211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26340819     iterations=    10 aa     0.158922       -0.386216E-01    0.626043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93375712     iterations=    20 aa     -1.45111         1.13688       -0.514577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19080375     iterations=     7 aa      2.21229       -0.418005        0.580444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98673909     iterations=    17 aa      1.94676        0.898456         2.38880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94837914     iterations=    10 aa      2.46056        0.510924       -0.151190    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51995668     iterations=    23 aa    -0.676189        -1.16754        -2.65086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99979320     iterations=    11 aa    -0.784205        0.757790         1.84046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99979320     iterations=     8 aa      1.94406        -1.56240         1.10814    
guidesymopt> BEST orientation guidesym value     -20.51995668     for aa    -0.6761888498        -1.167541661        -2.650856523     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2490970     RMS=    0.4265798951E-02
guidesymcheck> mean and sd:         0.4963688277        0.4158285690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8838550298        1.8838550298       -3.2418715544
guidesymcheck> mean and sd:         0.4885136493        0.4260228178 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        2.0162168301        2.7186706375       -3.4294706841
      53        2.4258340389        4.3096890687       -3.2418715544
guidesymcheck> suggest replacing atom       53 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34370 E=     -119.0082931270 steps=   92 RMS= 0.41913E-02                               t=     2089.5
guidesymcheck> suggest replacing atom        7 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34371 E=     -120.2486058793 steps=   78 RMS= 0.63908E-02                               t=     2089.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34372 E=    -118.473502953613     steps=  128 RMS= 0.53413E-02 Markov E=    -120.249097018058     t=     2089.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34373 E=    -118.833480860737     steps=  109 RMS= 0.77100E-02 Markov E=    -120.249097018058     t=     2089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34374 E=    -119.978476814768     steps=  117 RMS= 0.67012E-02 Markov E=    -120.249097018058     t=     2089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34375 E=    -120.231433278363     steps=   58 RMS= 0.53575E-02 Markov E=    -120.249097018058     t=     2089.8
guidesymopt> initial guidesym value for identity orientation=    -19.94932530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58494533    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74670904     iterations=    26 aa     -2.08335        0.722079        0.253444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35398294     iterations=    10 aa     0.144928        0.847226         1.28085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27903674     iterations=    22 aa    -0.970611        0.200649        0.753974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35040468     iterations=     9 aa     0.410617         1.00250        -2.49005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27903674     iterations=     9 aa    -0.835195        0.486384        0.159408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03570406     iterations=    12 aa      1.08063        0.812382        -1.10156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08995111     iterations=     9 aa     0.363944         1.59411       -0.735053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03570406     iterations=     7 aa      2.44535       -0.680383         1.87169    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74670904     iterations=     7 aa    -0.409794        -1.20532        -2.41478    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74670904     iterations=     7 aa      1.01962        0.255874         1.47749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12840538     iterations=    21 aa    -0.629252       -0.608324         2.02386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35040468     iterations=     8 aa    -0.875068       -0.165691         1.51983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42624119     iterations=    12 aa    -0.495259         2.23625        0.945682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35040468     iterations=    11 aa      2.09550        -1.05389        0.152779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36201283     iterations=    15 aa     -1.25164         1.95715         1.17853    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74670904     iterations=    11 aa      1.00115        0.300813E-01     1.08544    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22718191     iterations=     9 aa     -1.49668       -0.497394        0.492597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03758950     iterations=     8 aa     -2.47149        -1.97625       -0.219146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35398294     iterations=    12 aa     0.903849       -0.251593        -1.86545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89953881     iterations=    11 aa    -0.648625         1.42278        -2.00433    
guidesymopt> BEST orientation guidesym value     -20.74670904     for aa      1.019621088        0.2558743233         1.477489525     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2314333     RMS=    0.5357513720E-02
guidesymcheck> mean and sd:         0.4558530682        0.3912896321 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4684306456        0.4657459313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.8539226849        4.4765580593       -3.3042083012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34376 E=    -120.468308592362     steps=  107 RMS= 0.70988E-02 Markov E=    -120.231433278363     t=     2089.9
guidesymopt> initial guidesym value for identity orientation=    -19.87694583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64791296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29566291     iterations=    16 aa    -0.474004         1.43043        0.234686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53690405     iterations=    16 aa     0.887784E-01     2.20159        0.601007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09250357     iterations=    17 aa     -1.05851        -1.95653        -1.15241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03993569     iterations=    12 aa      1.68656        -2.74925        0.121968    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76821706     iterations=     7 aa      1.07237        0.525431         1.79797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64791296     iterations=    12 aa    -0.488837E-01     1.12630         1.39324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17116648     iterations=     9 aa      1.70163        -1.07972         1.20190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58737344     iterations=    20 aa      2.03668        -1.09084        0.141394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64791296     iterations=    26 aa     -2.16689       -0.438201       -0.748052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64791296     iterations=    14 aa     0.155093         1.07187         1.05896    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76821706     iterations=     7 aa     0.251933         2.41706        -1.22840    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76821706     iterations=    17 aa     0.552908       -0.899106       -0.864874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00384367     iterations=    10 aa    -0.997718         1.62853        -1.82419    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76821706     iterations=    12 aa     -1.27597         1.74060       -0.463222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64791296     iterations=     8 aa     0.477178        0.920579        0.454057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07715986     iterations=    11 aa     0.460775         2.94841         1.05864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89523397     iterations=     9 aa      1.70451        0.150035E-01    -2.26597    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76821706     iterations=     8 aa     0.419283       -0.999822        -1.14289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91452273     iterations=    10 aa      1.49362       -0.576532       -0.409332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92949029     iterations=    15 aa    -0.343538        0.206103         1.35403    
guidesymopt> BEST orientation guidesym value     -20.76821706     for aa     0.4192830158       -0.9998224152        -1.142891402     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4683086     RMS=    0.7098798391E-02
guidesymcheck> mean and sd:         0.4628179560        0.3966781447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8669533616        1.8669533616       -3.5843183434
guidesymcheck> mean and sd:         0.4552157634        0.3818060847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8669533616        3.7339067232       -3.5843183434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34377 E=    -120.468631151979     steps=   73 RMS= 0.78988E-02 Markov E=    -120.468308592362     t=     2089.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34378 E=    -120.274211852444     steps=  170 RMS= 0.57862E-02 Markov E=    -120.468631151979     t=     2090.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34379 E=    -120.134980910859     steps=   70 RMS= 0.72975E-02 Markov E=    -120.468631151979     t=     2090.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34380 E=    -120.401900749195     steps=   72 RMS= 0.68425E-02 Markov E=    -120.468631151979     t=     2090.1
guidesymopt> initial guidesym value for identity orientation=    -19.89740822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54314499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51324966     iterations=    20 aa     -1.18788        0.346961        -2.13616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79268370     iterations=     9 aa     0.350683         1.21744        0.126339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07891140     iterations=    13 aa     -1.46281        -1.16600        0.670880    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54314499     iterations=    21 aa    -0.298748        -1.72020         3.53900    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66140863     iterations=    16 aa      1.07978        0.132585         1.18683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97724953     iterations=     9 aa     0.804842E-01    -1.89826        -1.24684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54314499     iterations=    11 aa    -0.914570       -0.378706         1.87786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05533370     iterations=    12 aa     -1.54371       -0.222575       -0.145677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05839952     iterations=    11 aa      2.25724        -2.04350        0.775823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14292907     iterations=    24 aa     0.129448       -0.531896E-01     1.15503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14292907     iterations=    20 aa     0.170963        0.852512E-01     2.85589    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66140863     iterations=    24 aa     -1.73321         1.23085       -0.101380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54314499     iterations=     9 aa    -0.752122        0.377535        0.281755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54314499     iterations=     7 aa      2.23991       -0.634492        0.345026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14292907     iterations=    16 aa    -0.102984       -0.139363        -2.47332    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66140863     iterations=    12 aa     -1.28199         1.74030       -0.473875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51324966     iterations=    17 aa    -0.948635       -0.392780       -0.933142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51324966     iterations=    18 aa      1.13303       -0.934736         2.73412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94209358     iterations=    11 aa     -1.44714       -0.581127E-01   -0.604179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14292907     iterations=    14 aa     0.628278E-01   -0.116709       -0.217077    
guidesymopt> BEST orientation guidesym value     -20.66140863     for aa     -1.733210891         1.230846084       -0.1013802824     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4019007     RMS=    0.6842543821E-02
guidesymcheck> mean and sd:         0.4748072077        0.4074729047 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7366233483        1.7366233483       -3.5120953833
guidesymcheck> mean and sd:         0.4860658128        0.4240480817 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34381 E=    -118.923144080411     steps=  167 RMS= 0.79412E-02 Markov E=    -120.401900749195     t=     2090.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34382 E=    -118.828723394828     steps=  117 RMS= 0.79438E-02 Markov E=    -120.401900749195     t=     2090.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34383 E=    -120.468063348886     steps=   63 RMS= 0.63333E-02 Markov E=    -120.401900749195     t=     2090.4
guidesymopt> initial guidesym value for identity orientation=    -19.82429484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54165987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00112028     iterations=    15 aa      1.91840       -0.893291        0.880547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88614765     iterations=    15 aa      1.34039        -1.69605         1.34258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50016003     iterations=    16 aa      2.34723       -0.592148E-01    -1.05720    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03076180     iterations=     7 aa      1.24724        -1.32635        -1.44511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02930358     iterations=    10 aa     -2.08911         2.16720       -0.675304E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50016003     iterations=     6 aa     0.363337        -1.10908         1.73040    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54165987     iterations=    17 aa      1.13364        0.104971E-04    -1.49538    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54165987     iterations=    22 aa     -2.32374        0.348073        -1.08572    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74383228     iterations=    14 aa      1.06542        0.668588         2.00051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22145755     iterations=    10 aa      1.49829        -1.02424         1.19883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07660389     iterations=    12 aa      2.57386         1.48016       -0.107414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02003142     iterations=     8 aa      2.16325       -0.749760        -1.05688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64291766     iterations=     8 aa    -0.541446        0.643430       -0.459109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91688440     iterations=     8 aa     -1.93294       -0.860982        -1.30278    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74383228     iterations=    20 aa     -2.10774        0.392669        0.444338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91688440     iterations=    11 aa     0.782799         1.05193       -0.828725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50016003     iterations=    11 aa    -0.569294       -0.833042        0.777018E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64291766     iterations=    17 aa    -0.903839       -0.472769         2.06445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92678373     iterations=    15 aa      1.36239         1.87585       -0.316869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41177200     iterations=    11 aa    -0.378055        -1.14346        0.526380    
guidesymopt> BEST orientation guidesym value     -20.74383228     for aa      1.065417476        0.6685875749         2.000510026     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4680633     RMS=    0.6333344037E-02
guidesymcheck> mean and sd:         0.4650082775        0.4057382727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8952828630        1.8952828630       -3.5744712192
guidesymcheck> mean and sd:         0.4587666351        0.3903215664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8952828630        3.7905657260       -3.5744712192
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34384 E=    -120.166330870338     steps=   69 RMS= 0.77029E-02 Markov E=    -120.468063348886     t=     2090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34385 E=    -120.300903553519     steps=   69 RMS= 0.70505E-02 Markov E=    -120.468063348886     t=     2090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34386 E=    -119.745597660941     steps=   84 RMS= 0.74175E-02 Markov E=    -120.468063348886     t=     2090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34387 E=    -119.615618152942     steps=   86 RMS= 0.71487E-02 Markov E=    -120.468063348886     t=     2090.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34388 E=    -119.423388050356     steps=   85 RMS= 0.74129E-02 Markov E=    -120.468063348886     t=     2090.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34389 E=    -120.466725213562     steps=   67 RMS= 0.77946E-02 Markov E=    -120.468063348886     t=     2090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34390 E=    -119.332312780595     steps=   99 RMS= 0.56115E-02 Markov E=    -120.466725213562     t=     2090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34391 E=    -119.567442562433     steps=   79 RMS= 0.74804E-02 Markov E=    -120.466725213562     t=     2090.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34392 E=    -120.468029036726     steps=   79 RMS= 0.73532E-02 Markov E=    -120.466725213562     t=     2090.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34393 E=    -120.468024432507     steps=   65 RMS= 0.70130E-02 Markov E=    -120.468029036726     t=     2090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34394 E=    -120.002654786036     steps=   72 RMS= 0.74879E-02 Markov E=    -120.468024432507     t=     2090.9
guidesymopt> initial guidesym value for identity orientation=    -19.97139973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76421542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18587053     iterations=    14 aa    -0.157461        -1.92200        -1.46956    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76421542     iterations=     6 aa     0.274191         2.27856        -1.21570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09725528     iterations=     6 aa     0.866882         1.35009        -1.24706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18343874     iterations=    13 aa      1.77002        -1.10607         1.32691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52721007     iterations=     8 aa      2.07113        0.795004       -0.777113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19719915     iterations=    14 aa     -2.16957         2.07195       -0.385993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88133518     iterations=     9 aa     0.647773       -0.390348E-01     1.68027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72125578     iterations=    10 aa    -0.804413        0.309538        0.458486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70390441     iterations=    15 aa     -2.29296        0.803208        -1.09702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88133518     iterations=     8 aa     -2.43901        0.968470        0.402892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70390441     iterations=    16 aa     0.238566E-01     1.08198         1.54783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22256314     iterations=     9 aa     -1.70917       -0.746330         1.60675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72125578     iterations=     8 aa     0.667497        -2.29377       -0.679795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73472993     iterations=    16 aa     0.761499        -2.26226         1.14765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21921662     iterations=    11 aa     0.173507       -0.186039         2.58658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72125578     iterations=    13 aa    -0.651863        0.553156       -0.172571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35910639     iterations=     8 aa    -0.267479         1.95304         1.13030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72125578     iterations=    12 aa    -0.914246       -0.428062E-01     1.23129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10451133     iterations=     8 aa      1.63230       -0.179173        -2.20968    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76421542     iterations=     7 aa     0.996738         2.26845        -1.48314    
guidesymopt> BEST orientation guidesym value     -20.76421542     for aa     0.9967381665         2.268454655        -1.483135634     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0026548     RMS=    0.7487925743E-02
guidesymcheck> mean and sd:         0.4834106706        0.4131409797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.3583456642        2.3583456642       -3.8168687346
guidesymcheck> mean and sd:         0.4698618625        0.3806390321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.0324046784        2.6228257834       -3.8597228398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34395 E=    -118.909038793491     steps=  125 RMS= 0.59513E-02 Markov E=    -120.002654786036     t=     2091.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34396 E=    -119.811536258821     steps=  160 RMS= 0.52989E-02 Markov E=    -120.002654786036     t=     2091.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34397 E=    -119.975065667989     steps=  146 RMS= 0.58794E-02 Markov E=    -120.002654786036     t=     2091.2
guidesymopt> initial guidesym value for identity orientation=    -19.75530501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25804722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19175143     iterations=    16 aa      1.57518         1.43433       -0.318650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25804722     iterations=    15 aa    -0.584788       -0.875284        0.331504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00890678     iterations=     8 aa      1.55742       -0.370326         1.17358    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46628068     iterations=    10 aa     0.771835       -0.726625       -0.120939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76105721     iterations=     8 aa    -0.528766        -2.31970       -0.597436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00890678     iterations=    14 aa    -0.496457         1.60377       -0.456044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82753462     iterations=     7 aa     -1.15641        0.226517         1.21370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16813042     iterations=    26 aa    -0.355347         1.01593         2.50469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00890678     iterations=    10 aa    -0.933686        -1.52878        -1.78530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11685866     iterations=    17 aa    -0.339519        -2.55674        -1.04356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26190190     iterations=    29 aa     -1.72308        -1.36973        0.957604E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46628068     iterations=    11 aa     -1.09323        -1.20845        -2.78032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71526761     iterations=    10 aa    -0.333851        -1.86400        0.214603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26190190     iterations=    17 aa    -0.545331         1.19267         2.54337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11685866     iterations=     9 aa     0.354955        -2.42861       -0.823617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97903968     iterations=    16 aa      1.39309        -2.92324       -0.131201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93530361     iterations=     7 aa    -0.148677        -2.07076        -1.43779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26190190     iterations=    10 aa     -2.29672        0.272864       -0.762724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26190190     iterations=    23 aa     0.876808E-01     1.06973         1.65472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87200898     iterations=     8 aa     -1.48840        0.504303        -1.91367    
guidesymopt> BEST orientation guidesym value     -20.46628068     for aa     -1.093232333        -1.208454087        -2.780319680     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9750657     RMS=    0.5879411025E-02
guidesymcheck> mean and sd:         0.4594466940        0.3572782579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.1453301436        2.1453301436       -3.6814131408
guidesymcheck> mean and sd:         0.5161222440        0.4176254441 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.8813761520        2.5248084870       -3.2019597244
      52        1.8918459338        2.0717656656       -3.7641848216
guidesymcheck> suggest replacing atom       52 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34398 E=     -119.9394035581 steps=   48 RMS= 0.74775E-02                               t=     2091.2
guidesymcheck> suggest replacing atom       41 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34399 E=     -119.0394976158 steps=   68 RMS= 0.67299E-02                               t=     2091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34400 E=    -119.078842857765     steps=   97 RMS= 0.64017E-02 Markov E=    -119.975065667989     t=     2091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34401 E=    -118.005888124199     steps=   86 RMS= 0.69754E-02 Markov E=    -119.975065667989     t=     2091.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34402 E=    -120.051277431677     steps=  138 RMS= 0.55083E-02 Markov E=    -119.975065667989     t=     2091.5
guidesymopt> initial guidesym value for identity orientation=    -19.55670391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12894344    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12894344     iterations=     6 aa     0.944409         1.15691        -2.42349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93217715     iterations=    10 aa     0.688205E-01   -0.123618       -0.738787    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28532390     iterations=    12 aa     -2.31688         1.03934        -1.35327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28532390     iterations=    10 aa     0.634069E-01     1.07619         1.15969    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28532390     iterations=    14 aa      1.18296       -0.185713        -1.85319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05917296     iterations=    13 aa    -0.639644        0.640685       -0.103231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21266001     iterations=    10 aa      2.47645       -0.441721        -1.25043    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.28532390     iterations=    15 aa     -1.40315         2.82004        -1.59830    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21266001     iterations=     9 aa      2.15469        0.741516       -0.782062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86613609     iterations=    12 aa      1.08554        -2.63542        -1.41375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98454046     iterations=    19 aa     -1.58961        -2.18088        -1.82168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90033050     iterations=    15 aa      1.80581        0.481748E-01     1.79160    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.28532390     iterations=     9 aa    -0.657352E-01    -2.23244        0.765694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05917296     iterations=     9 aa      2.06872       -0.907734        0.342574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00128723     iterations=    13 aa      1.48031        -1.34537       -0.652222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91138610     iterations=    13 aa     0.374617        0.424011        0.880672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00128723     iterations=    12 aa      1.94945        0.380366        0.569498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05917296     iterations=    10 aa    -0.404729        0.833615       -0.721363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21266001     iterations=    12 aa     0.455727        -1.03261         1.73146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04485691     iterations=    13 aa     0.969877E-01    -2.37759        -1.06986    
guidesymopt> BEST orientation guidesym value     -20.28532390     for aa      1.182956961       -0.1857127816        -1.853190446     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0512774     RMS=    0.5508305422E-02
guidesymcheck> mean and sd:         0.5141230310        0.3841085610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8930253265        1.8930253265       -3.5698964868
guidesymcheck> mean and sd:         0.4946656287        0.3637078996 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6070652526        1.7179428158       -3.4433672151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34403 E=    -119.515492084215     steps=  112 RMS= 0.65767E-02 Markov E=    -120.051277431677     t=     2091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34404 E=    -119.311891412141     steps=   89 RMS= 0.74298E-02 Markov E=    -120.051277431677     t=     2091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34405 E=    -120.053340262726     steps=  152 RMS= 0.74439E-02 Markov E=    -120.051277431677     t=     2091.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34406 E=    -118.704994775642     steps=  114 RMS= 0.70373E-02 Markov E=    -120.053340262726     t=     2091.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34407 E=    -120.282333808943     steps=   97 RMS= 0.66874E-02 Markov E=    -120.053340262726     t=     2091.8
guidesymopt> initial guidesym value for identity orientation=    -19.33805281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23817804    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11120416     iterations=     9 aa      1.48020         1.83871         1.63591    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23817804     iterations=    20 aa      2.07073       -0.278903        0.679560    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18871217     iterations=    18 aa      2.24794        0.399380E-01   -0.903723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68084237     iterations=     8 aa      2.17668        -1.43210        0.114744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77924557     iterations=     9 aa     0.960619        0.307541       -0.495289E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83452639     iterations=    10 aa      1.48742         1.65304        -1.51120    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.23817804     iterations=    15 aa      1.78976       -0.954569        0.238540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17463990     iterations=    17 aa     -1.98909        -1.05390       -0.494482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69163242     iterations=    13 aa      1.75864       -0.531394        -1.80685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18871217     iterations=    11 aa    -0.377905       -0.994450        0.739829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83452639     iterations=     7 aa      2.01421         1.32735        -1.75592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18871217     iterations=    18 aa    -0.869799       -0.577565       -0.387939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.51788143     iterations=    11 aa    -0.655033        0.466306         1.03733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78897352     iterations=    10 aa      1.83181       -0.566509         1.65983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50725779     iterations=     9 aa     0.866636         1.45730         1.80431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04722739     iterations=     8 aa     0.898463       -0.385563        0.489320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18871217     iterations=    15 aa    -0.828751       -0.628968       -0.273530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69163242     iterations=     8 aa      1.06334         1.07261       -0.152942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21679554     iterations=     8 aa     -2.28226       -0.592027         1.28334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.41104111     iterations=    10 aa     -1.57139         1.18602         1.50231    
guidesymopt> BEST orientation guidesym value     -20.23817804     for aa      1.789764963       -0.9545689220        0.2385401503     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2823338     RMS=    0.6687374478E-02
guidesymcheck> mean and sd:         0.5363410149        0.4284171177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0028151881        2.0028151881       -3.2169034165
guidesymcheck> mean and sd:         0.4993452981        0.3777818210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34408 E=    -120.279785593022     steps=   80 RMS= 0.69683E-02 Markov E=    -120.282333808943     t=     2091.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34409 E=    -119.760102223358     steps=  127 RMS= 0.77900E-02 Markov E=    -120.279785593022     t=     2092.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34410 E=    -120.362046791345     steps=   83 RMS= 0.60009E-02 Markov E=    -120.279785593022     t=     2092.0
guidesymopt> initial guidesym value for identity orientation=    -19.28537484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03960728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64309650     iterations=    16 aa    -0.607328       -0.684713        0.803293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86621578     iterations=     6 aa     -1.06853        -2.42024        0.398398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86257415     iterations=    14 aa    -0.943246       -0.480162         2.22703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96539101     iterations=     8 aa     0.686092       -0.678873       -0.235994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68898264     iterations=     5 aa     0.122902        -1.46422         2.14158    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94665891     iterations=     8 aa     -1.22958       -0.844415         2.26770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94665891     iterations=    10 aa      1.98884       -0.522964        0.578659    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.22463484     iterations=    17 aa     -2.23069        0.371618E-02     1.02994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64309650     iterations=    12 aa      2.08525        -1.32835       -0.978459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96539101     iterations=    11 aa     -2.05561        0.777959        0.328561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86621578     iterations=     9 aa     -1.54425        -2.10465        0.248785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03960728     iterations=     9 aa    -0.783145       -0.668901       -0.196467    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.22463484     iterations=    17 aa    -0.363377         2.08599       -0.649092    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.22463484     iterations=     9 aa     -2.03043        -1.78407         1.63765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88302426     iterations=    16 aa      1.90147        0.928957E-01    0.798650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50814025     iterations=     9 aa    -0.547143        0.501185E-01    -1.40782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96539101     iterations=     9 aa      1.04516        0.587257         2.10780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86257415     iterations=    13 aa    -0.729123        0.416620        0.394786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68898264     iterations=    12 aa     -1.11436        0.761296        -1.75799    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.22463484     iterations=    22 aa      1.29164        0.399680         2.05263    
guidesymopt> BEST orientation guidesym value     -20.22463484     for aa      1.291638829        0.3996802289         2.052629222     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3620468     RMS=    0.6000923925E-02
guidesymcheck> mean and sd:         0.5309237280        0.4684170868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.3452263900        2.3452263900       -3.2202595023
guidesymcheck> mean and sd:         0.5237160639        0.4379324573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.3452263900        4.6904527799       -3.2202595023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34411 E=    -119.709894569906     steps=  198 RMS= 0.69718E-02 Markov E=    -120.362046791345     t=     2092.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34412 E=    -118.919512100657     steps=   87 RMS= 0.64712E-02 Markov E=    -120.362046791345     t=     2092.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34413 E=    -120.693398770595     steps=  100 RMS= 0.64642E-02 Markov E=    -120.362046791345     t=     2092.3
guidesymopt> initial guidesym value for identity orientation=    -19.56468510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30604016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96707751     iterations=    12 aa      1.35297         1.22152        0.254916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66236953     iterations=    17 aa    -0.200509        0.932186        0.276509    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81886254     iterations=     8 aa     0.605880       -0.902803       -0.163788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95415873     iterations=     9 aa     -1.00806       -0.220177         1.22873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11018273     iterations=    17 aa      2.29148       -0.294155E-01    -2.41428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11018273     iterations=     8 aa      2.21879        0.104277         2.08604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13758565     iterations=     9 aa     0.316552        0.314452        0.174662E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30604016     iterations=    12 aa    -0.888330E-01    -2.33511        0.776993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10122922     iterations=     7 aa      1.45472         1.54031        0.156008E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10122922     iterations=    17 aa      1.41391         1.57828        0.468788E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95415873     iterations=    10 aa      1.48034        -1.64585       -0.431809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03524605     iterations=    10 aa    -0.584507       -0.343503         2.48207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80473098     iterations=     6 aa     -1.94221         1.44440         1.86024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99993775     iterations=    12 aa      2.22743         1.31044       -0.532171E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81886254     iterations=    16 aa      1.98777         1.75758        -1.59973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17862545     iterations=     6 aa    -0.634216         1.32159        -1.22656    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11082099     iterations=    21 aa     0.785594         1.01926        -2.60339    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81886254     iterations=    13 aa      1.30189        0.650954         2.35479    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81886254     iterations=    11 aa    -0.805670         1.91129       -0.349707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13758565     iterations=    13 aa    -0.429116        -2.72630        0.374667    
guidesymopt> BEST orientation guidesym value     -20.81886254     for aa      1.987766174         1.757575742        -1.599727197     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6933988     RMS=    0.6464165767E-02
guidesymcheck> mean and sd:         0.4684919984        0.4116115390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7157083817        1.7157083817       -2.8384443440
guidesymcheck> mean and sd:         0.4371608510        0.3657624283 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5419774256        3.0839548513       -3.2874184996
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34414 E=    -120.127412470941     steps=   66 RMS= 0.79106E-02 Markov E=    -120.693398770595     t=     2092.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34415 E=    -119.545022293506     steps=   95 RMS= 0.76012E-02 Markov E=    -120.693398770595     t=     2092.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34416 E=    -119.558231895341     steps=  104 RMS= 0.68820E-02 Markov E=    -120.693398770595     t=     2092.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34417 E=    -119.459852978830     steps=  111 RMS= 0.55244E-02 Markov E=    -120.693398770595     t=     2092.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34418 E=    -120.030019409972     steps=  231 RMS= 0.63882E-02 Markov E=    -120.693398770595     t=     2092.6
guidesymopt> initial guidesym value for identity orientation=    -19.81895064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40256161    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40256161     iterations=     9 aa    -0.421383        0.936975       -0.987075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32805932     iterations=    12 aa     0.634995         2.04937        0.579699    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40256161     iterations=    10 aa     -1.02443        0.734106E-01    0.983852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07145295     iterations=    12 aa      1.92539        0.473356        0.832121    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40256161     iterations=     7 aa     0.301398         1.20540        -2.17271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01859094     iterations=    16 aa    -0.457865       -0.251294         2.14684    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40109581     iterations=    13 aa    -0.961242        0.873814        -2.67567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75354759     iterations=     9 aa     -1.35131        0.620011       -0.306264    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42733452     iterations=    10 aa      1.15308       -0.339039        -2.32194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67274807     iterations=    12 aa      1.61656        -1.65189         2.04742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97692214     iterations=    11 aa    -0.733854        0.420814         1.31804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67274807     iterations=     7 aa      1.65103       -0.755317        -1.93968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92113235     iterations=     9 aa     0.180968         1.25594         2.05122    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.42733452     iterations=    15 aa    -0.247703        0.995093         1.52068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40109581     iterations=    14 aa     0.381278         2.30994        0.700246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40256161     iterations=    12 aa    -0.569517        0.823554       -0.654432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98435366     iterations=    10 aa     0.267381       -0.825730E-01   -0.431193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86162419     iterations=    17 aa     0.101095        0.322893        -1.35036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07145295     iterations=     9 aa      1.55390         1.61868         1.49965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40109581     iterations=    10 aa      1.86449         1.25212       -0.160866    
guidesymopt> BEST orientation guidesym value     -20.42733452     for aa    -0.2477030503        0.9950926550         1.520677381     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0300194     RMS=    0.6388241271E-02
guidesymcheck> mean and sd:         0.5415208655        0.4664313388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1459679515        2.1459679515       -3.6031089182
guidesymcheck> mean and sd:         0.5466936714        0.4889591572 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.0744703804        3.2386694256       -3.1351162978
      57        2.3329253348        3.6877462486       -2.9429673908
guidesymcheck> suggest replacing atom       57 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34419 E=     -119.2597168210 steps=   84 RMS= 0.71153E-02                               t=     2092.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34420 E=     -118.8844540509 steps=   55 RMS= 0.64489E-02                               t=     2092.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34421 E=    -118.918585950533     steps=   62 RMS= 0.78706E-02 Markov E=    -120.030019409972     t=     2092.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34422 E=    -118.126600600356     steps=   93 RMS= 0.68988E-02 Markov E=    -120.030019409972     t=     2092.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34423 E=    -119.500321280441     steps=  105 RMS= 0.68721E-02 Markov E=    -120.030019409972     t=     2092.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34424 E=    -120.177593541186     steps=   81 RMS= 0.63388E-02 Markov E=    -120.030019409972     t=     2093.0
guidesymopt> initial guidesym value for identity orientation=    -19.92510082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19734175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74609288     iterations=    12 aa      1.05591        0.275491E-01    -1.78285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00823689     iterations=     8 aa    -0.410158        -1.15181        -2.91951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89093806     iterations=    12 aa     -1.79153        -1.28573        0.484755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28019929     iterations=    11 aa     -2.43105       -0.995416         1.04943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43429146     iterations=     8 aa    -0.125967         1.14298        -1.05183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52780082     iterations=     9 aa    -0.724899E-01     1.13993        -1.57636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60241392     iterations=    10 aa     0.507295        -1.04928         2.32387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20138568     iterations=    17 aa    -0.525666E-01    -1.32646       -0.106474    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74609288     iterations=    14 aa    -0.342063        -2.24820        0.458378    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19734175     iterations=    15 aa      2.72118        -1.89747        0.920557E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43429146     iterations=    12 aa      1.11318        -1.72736       -0.155715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02126714     iterations=     8 aa    -0.623341        -2.32109        -1.71722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19734175     iterations=    13 aa     0.180710        0.104205         1.65305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60241392     iterations=     9 aa    -0.161003       -0.941859         1.20723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01791747     iterations=    14 aa      1.50137        0.352203        0.136274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90943482     iterations=    13 aa     -1.53992        -1.02086       -0.787797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28019929     iterations=     9 aa     0.569350         2.48635       -0.940920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80733954     iterations=    12 aa     -1.39037         1.15455        0.626870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05323853     iterations=    10 aa     -1.06757         1.77389        -1.29512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28019929     iterations=    11 aa     -2.47686       -0.648102        0.956265    
guidesymopt> BEST orientation guidesym value     -20.74609288     for aa    -0.3420633524        -2.248201621        0.4583784936     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1775935     RMS=    0.6338768272E-02
guidesymcheck> mean and sd:         0.4976002654        0.4469334000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.0684204513        2.0684204513       -2.6734839401
guidesymcheck> mean and sd:         0.5139341237        0.4835954713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0576191530        3.1113835229       -3.5376295687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34425 E=    -120.179431084789     steps=   55 RMS= 0.56045E-02 Markov E=    -120.177593541186     t=     2093.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34426 E=    -119.291452061361     steps=   91 RMS= 0.75124E-02 Markov E=    -120.179431084789     t=     2093.1
guidesymopt> initial guidesym value for identity orientation=    -19.80382161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86669667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52895910     iterations=    14 aa      1.14837         1.22150        -2.61560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20356180     iterations=    13 aa      1.40647        -2.34903         2.45751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81570160     iterations=     8 aa      1.97672       -0.539475E-01    -1.33979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52895910     iterations=    13 aa    -0.116345        -2.17103        -1.04594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90103235     iterations=    10 aa     -2.73717        0.529407       -0.618662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21049719     iterations=    12 aa     0.211218       -0.501080E-01    0.157376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68692612     iterations=    14 aa      2.23263       -0.456350E-01    0.705883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31189170     iterations=    14 aa     -1.09570        0.988236        -2.52939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15039221     iterations=    12 aa    -0.956493        -1.92444         1.53401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28566578     iterations=    29 aa      1.96396         2.01553        -1.23749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28566578     iterations=    13 aa     -1.45642         1.79390       -0.335446E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86669667     iterations=    13 aa     0.741814        0.595405       -0.545209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92536749     iterations=    17 aa     -1.32847         1.09920         1.79959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38900032     iterations=    16 aa     -1.81586         1.17872         1.32591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59161240     iterations=     9 aa    -0.551555       -0.690894        0.296895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68692612     iterations=    12 aa      1.80864         1.97376         1.44972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52895910     iterations=     7 aa    -0.513118        -2.19824        -1.23635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04094919     iterations=     7 aa     0.304454        0.423381        -2.27608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14730330     iterations=    11 aa      2.16139        0.684768         1.76056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22075140     iterations=    11 aa    -0.633192       -0.800652        -2.82405    
guidesymopt> BEST orientation guidesym value     -20.86669667     for aa     0.7418135441        0.5954052829       -0.5452085949     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.2914521     RMS=    0.7512390266E-02
guidesymcheck> mean and sd:         0.4840035968        0.4144018282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4770741847        0.4135224781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8715493860        3.3419981226       -3.3141142380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34427 E=    -118.106491977141     steps=  142 RMS= 0.72934E-02 Markov E=    -119.291452061361     t=     2093.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34428 E=    -118.494696228290     steps=   63 RMS= 0.62106E-02 Markov E=    -119.291452061361     t=     2093.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34429 E=    -118.647610092551     steps=  100 RMS= 0.76159E-02 Markov E=    -119.291452061361     t=     2093.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34430 E=    -118.508160145001     steps=  109 RMS= 0.76316E-02 Markov E=    -119.291452061361     t=     2093.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34431 E=    -119.744802350161     steps=   76 RMS= 0.62687E-02 Markov E=    -119.291452061361     t=     2093.4
guidesymopt> initial guidesym value for identity orientation=    -19.79994226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59429261    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69864702     iterations=    10 aa     -2.46784        0.123666        -1.08498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59429261     iterations=    19 aa     0.310012        -2.15484       -0.839969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05858682     iterations=     8 aa    -0.603211         1.45053         2.15776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10076715     iterations=    13 aa     -2.27167        -1.35716        -1.21499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50246019     iterations=     9 aa      2.28195       -0.978253        -1.07419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18158770     iterations=    11 aa      1.31833         1.35040        -1.15141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59429261     iterations=    17 aa     0.640155        -2.03063       -0.652799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94204177     iterations=     7 aa     0.835208        0.110906        0.811305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10076715     iterations=    12 aa     -1.15195        0.536538E-01     2.30145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05858682     iterations=    10 aa      1.00364        0.692901       -0.138476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50246019     iterations=    10 aa     0.904573         2.09188        0.547480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69880970     iterations=    13 aa     -1.58127       -0.998069         1.44202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50246019     iterations=    19 aa     0.555425         2.25672        0.717789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91149104     iterations=    15 aa    -0.735290         1.62646        -2.56074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59429261     iterations=    18 aa    -0.946636        0.534566        0.385573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59429261     iterations=     8 aa    -0.890147        0.615202        0.222364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90821212     iterations=     9 aa      1.31701       -0.870941        0.477165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34397352     iterations=     8 aa    -0.878886         1.76308        0.690119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10076715     iterations=    15 aa     0.940764        0.649473        -2.26588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11155409     iterations=    15 aa     -2.18887        0.986521        0.617623    
guidesymopt> BEST orientation guidesym value     -20.69864702     for aa     -2.467835582        0.1236664567        -1.084980270     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7448024     RMS=    0.6268736137E-02
guidesymcheck> mean and sd:         0.4777693905        0.4027059363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8850205713        1.8850205713       -3.3539426711
guidesymcheck> mean and sd:         0.4863726826        0.4050301925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34432 E=    -119.260118627165     steps=  236 RMS= 0.58770E-02 Markov E=    -119.744802350161     t=     2093.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34433 E=    -119.401840634521     steps=  158 RMS= 0.62165E-02 Markov E=    -119.744802350161     t=     2093.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34434 E=    -119.693561532092     steps=   79 RMS= 0.73043E-02 Markov E=    -119.744802350161     t=     2093.7
guidesymopt> initial guidesym value for identity orientation=    -19.81732601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43697623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19063562     iterations=     9 aa     0.237034        0.208524E-02     1.10301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19063562     iterations=    10 aa     0.460755         3.00388       -0.317378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28453259     iterations=    15 aa     0.615234        -2.17046       -0.449596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28453259     iterations=    12 aa    -0.967398        0.214266         1.22783    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81721359     iterations=    20 aa    -0.263155E-01   -0.148358E-01     1.70681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80403893     iterations=     9 aa     0.540492       -0.271720         1.96190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16636644     iterations=    24 aa    -0.164042        -1.23545       -0.491079E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22244471     iterations=    19 aa      1.25096        0.785929         2.44284    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.43697623     iterations=    22 aa     -1.11648        0.236317        0.954316    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54215999     iterations=    16 aa     -2.17286         2.10293        -1.41887    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54215999     iterations=    13 aa    -0.351503        -2.24883        0.410602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24595819     iterations=    15 aa      2.14433        0.686837       -0.273840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24595819     iterations=    11 aa    -0.313340       -0.921494         1.26009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92914355     iterations=     9 aa      1.88442       -0.623726E-01    -1.90717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43697623     iterations=    13 aa    -0.566364E-01    -2.22228        -1.01917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24595819     iterations=    13 aa    -0.875422       -0.264807       -0.501160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24595819     iterations=    30 aa    -0.857129       -0.308523       -0.404935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43697623     iterations=    23 aa      2.00729       -0.603606        0.553864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66033242     iterations=    11 aa      2.43142        -1.43036       -0.534299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22244471     iterations=     9 aa     -2.25348       -0.114944         1.04872    
guidesymopt> BEST orientation guidesym value     -20.54215999     for aa    -0.3515031807        -2.248826849        0.4106018699     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6935615     RMS=    0.7304319504E-02
guidesymcheck> mean and sd:         0.5434665761        0.5234863668 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.5478884731        2.5478884731       -3.7134412452
guidesymcheck> mean and sd:         0.5018514489        0.4400180345 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0162847117        2.2916307857       -3.6866577704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34435 E=    -118.770678747682     steps=   97 RMS= 0.72000E-02 Markov E=    -119.693561532092     t=     2093.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34436 E=    -118.928716141888     steps=   77 RMS= 0.79169E-02 Markov E=    -119.693561532092     t=     2093.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34437 E=    -119.968391377318     steps=  108 RMS= 0.62553E-02 Markov E=    -119.693561532092     t=     2093.9
guidesymopt> initial guidesym value for identity orientation=    -19.90076738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44213608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32683977     iterations=    18 aa     0.844933       -0.665445        0.187284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70930002     iterations=    12 aa     0.485872       -0.251168        0.129053    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44213608     iterations=    14 aa      1.11368        -2.32440         1.00065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22146552     iterations=    11 aa     -1.23435       -0.300660E-01    -1.42716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96410049     iterations=    23 aa      3.10092        -1.21368       -0.120805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31397155     iterations=    23 aa    -0.889563        -1.12510         2.83443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31397155     iterations=    12 aa     -1.42966        -2.29337        -1.35550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01902821     iterations=    10 aa    -0.753991         2.51555        0.738259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14162513     iterations=     8 aa     -1.14980         2.19296         1.09953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22146552     iterations=    17 aa      2.14977        -1.26202        -1.52309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22156008     iterations=    13 aa     -1.14530         1.89578       -0.170839E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00854190     iterations=    10 aa     -1.78612        0.377218       -0.149017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15005317     iterations=    25 aa      1.30705       -0.224387       -0.803351    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44213608     iterations=    14 aa     -1.12379        -2.02785        0.135053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22156008     iterations=     9 aa    -0.573260         2.16015       -0.329467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79194519     iterations=    11 aa    -0.182040E-01   -0.647741        -2.79921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82505203     iterations=     9 aa     -1.96662        0.220831         2.00195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00854190     iterations=    13 aa      1.27739        0.461682        0.761421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31397155     iterations=     7 aa     -1.02224       -0.614639E-01     1.37786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82505203     iterations=    11 aa      1.36213        -1.09337         1.18126    
guidesymopt> BEST orientation guidesym value     -20.44213608     for aa     -1.123787740        -2.027850374        0.1350532855     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9683914     RMS=    0.6255296163E-02
guidesymcheck> mean and sd:         0.4828225944        0.3401284510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7328459872        1.7328459872       -3.5483723526
guidesymcheck> mean and sd:         0.4766546140        0.3281805269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5294635898        2.8902969525       -3.5938001895
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34438 E=    -119.968481602229     steps=   64 RMS= 0.66774E-02 Markov E=    -119.968391377318     t=     2094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34439 E=    -119.855069551796     steps=   48 RMS= 0.78656E-02 Markov E=    -119.968481602229     t=     2094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34440 E=    -119.914168641951     steps=  112 RMS= 0.77583E-02 Markov E=    -119.968481602229     t=     2094.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34441 E=    -119.848322497489     steps=   70 RMS= 0.44841E-02 Markov E=    -119.968481602229     t=     2094.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34442 E=    -120.383193378756     steps=  136 RMS= 0.33496E-02 Markov E=    -119.968481602229     t=     2094.2
guidesymopt> initial guidesym value for identity orientation=    -20.07572961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74451311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46508380     iterations=     8 aa     -2.33602        0.158732        0.244960    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04666303     iterations=     7 aa    -0.438280       -0.369166        0.920255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86791699     iterations=    25 aa    -0.466966        0.977968       -0.689987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26118159     iterations=     7 aa     0.968879         1.41199        0.784826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33172645     iterations=    13 aa     0.162408       -0.214416         2.47731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39722552     iterations=    16 aa     -2.31384        0.361890        -1.56001    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86791699     iterations=    19 aa     0.448570         1.24116        -2.07869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46508380     iterations=    12 aa     0.627250        0.846458         2.31921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35349221     iterations=     7 aa    -0.220371        0.349552         2.38613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33697589     iterations=    10 aa    -0.468549E-01    -1.79251         1.99744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86791699     iterations=    12 aa     0.513587         1.24165        -2.15442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34107188     iterations=     8 aa     -1.51693       -0.607125        0.541020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46508380     iterations=     8 aa     0.732483       -0.359122       -0.269179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74451311     iterations=    11 aa     -1.27954        0.896193        -2.36377    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86791699     iterations=    10 aa     0.120722        -2.21944       -0.909204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29351739     iterations=     9 aa     0.741191        -1.38036         1.00102    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86791699     iterations=     7 aa     -1.10160        -1.08334         2.63480    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86791699     iterations=    12 aa     -1.18528       -0.694895         2.24312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31069844     iterations=    14 aa    -0.502817         1.41835        0.468307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02148966     iterations=     7 aa    -0.548466         1.53074       -0.463270    
guidesymopt> BEST orientation guidesym value     -20.86791699     for aa     0.1207221010        -2.219439091       -0.9092037870     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3831934     RMS=    0.3349607110E-02
guidesymcheck> mean and sd:         0.4976500008        0.4302906537 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.8187579440        1.8187579440       -3.7528834130
      57        1.9718852332        1.9718852332       -3.1803512587
guidesymcheck> suggest replacing atom       57 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34443 E=     -120.2049110821 steps=   66 RMS= 0.65307E-02                               t=     2094.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34444 E=     -119.8770400844 steps=   98 RMS= 0.79031E-02                               t=     2094.3
guidesymcheck> mean and sd:         0.4780136925        0.3731601182 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34445 E=    -120.254470481407     steps=  120 RMS= 0.62018E-02 Markov E=    -120.383193378756     t=     2094.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34446 E=    -119.868255635738     steps=   91 RMS= 0.68426E-02 Markov E=    -120.383193378756     t=     2094.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34447 E=    -119.395208623786     steps=  163 RMS= 0.67876E-02 Markov E=    -120.383193378756     t=     2094.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34448 E=    -119.592943616783     steps=   94 RMS= 0.59429E-02 Markov E=    -120.383193378756     t=     2094.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34449 E=    -120.176258848039     steps=   61 RMS= 0.58313E-02 Markov E=    -120.383193378756     t=     2094.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34450 E=    -120.433077712041     steps=   76 RMS= 0.62263E-02 Markov E=    -120.383193378756     t=     2094.7
guidesymopt> initial guidesym value for identity orientation=    -20.23049543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78353241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45840901     iterations=     9 aa      2.01833         2.13133       -0.716339E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39773306     iterations=    13 aa    -0.391574         1.51511        0.275384    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83521489     iterations=    13 aa      1.24545         2.20869        -1.10533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63722358     iterations=    11 aa     0.435470       -0.897336         2.29394    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94961381     iterations=    10 aa     0.292423        0.774711        0.656399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49277784     iterations=    13 aa      1.55652         1.55203         1.17588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16099930     iterations=     8 aa     0.239885       -0.259569       -0.776483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83493851     iterations=    10 aa     -1.28662        0.620276        -2.11667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45870399     iterations=     9 aa      1.63377       -0.907549E-01     1.90934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52653885     iterations=    10 aa    -0.998635       -0.842230         1.10690    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63722358     iterations=    16 aa    -0.759419       -0.263353       -0.881223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16099930     iterations=    10 aa     -1.36069        -2.77100        0.536948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68711553     iterations=    12 aa    -0.832529         1.95978       -0.724397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83493851     iterations=    13 aa     -2.51050         1.48919         1.78599    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11389758     iterations=    11 aa     0.364464        -2.12737       -0.811511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94961381     iterations=     9 aa     -2.37167         1.43765        -1.17662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63722358     iterations=    12 aa     -2.52947         1.69092         1.22341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49277784     iterations=     8 aa    -0.750123        -1.24457         2.05830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33663169     iterations=     9 aa    -0.900045       -0.183044         2.42555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37096090     iterations=    14 aa     -2.23163        -1.46203       -0.293071E-01
guidesymopt> BEST orientation guidesym value     -21.11389758     for aa     0.3644644797        -2.127365324       -0.8115111116     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4330777     RMS=    0.6226291130E-02
guidesymcheck> mean and sd:         0.4849092855        0.4561892553 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.9269695964        1.9269695964       -3.7940022611
      57        2.2651803507        2.2651803507       -3.5211916759
guidesymcheck> suggest replacing atom       57 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34451 E=     -120.4324362362 steps=   47 RMS= 0.66584E-02                               t=     2094.7
guidesymcheck> suggest replacing atom       53 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34452 E=     -120.4333795519 steps=   33 RMS= 0.47212E-02                               t=     2094.7
guidesymcheck> mean and sd:         0.4672419137        0.4156021205 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9269695964        3.8539391928       -3.7938058736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34453 E=    -120.386881181408     steps=   86 RMS= 0.70533E-02 Markov E=    -120.433077712041     t=     2094.8
guidesymopt> initial guidesym value for identity orientation=    -19.98644207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75077355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60696284     iterations=    17 aa     0.635772        -1.25948         2.15691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46159584     iterations=     8 aa      1.79923       -0.825206       -0.332458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62364974     iterations=    11 aa     0.267080E-01    -1.08504         1.44310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64789443     iterations=    14 aa     -1.72301         1.11687        0.323069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20733726     iterations=     7 aa      1.74318       -0.638426E-02    -1.40299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20764305     iterations=     7 aa      2.02782         1.85821       -0.320655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60696284     iterations=     9 aa     0.573314         2.01052        0.610560    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75077355     iterations=    14 aa    -0.555230        0.494147        0.729693E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58129086     iterations=    10 aa    -0.955617        -1.44041         1.48539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58129086     iterations=     7 aa     -1.30146       -0.922407        0.930204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60696284     iterations=     8 aa      1.21300         1.63821        0.166504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37614298     iterations=     9 aa     -2.21403       -0.183088         1.73183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47532425     iterations=    22 aa     0.189461E-01     1.25111         1.55785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37614298     iterations=    14 aa     0.695897        -1.17423        0.323013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60696284     iterations=     9 aa    -0.296819        -1.11328        0.908942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62364974     iterations=    12 aa      2.14940        0.577717       -0.613472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51246686     iterations=    12 aa     -1.18942       -0.183411         1.03580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51880186     iterations=    16 aa     0.342012        0.772105         1.33925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68167748     iterations=    18 aa      1.06319        0.438621         2.04757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62364974     iterations=    13 aa    -0.392838       -0.923474        0.669351    
guidesymopt> BEST orientation guidesym value     -20.75077355     for aa      2.431090338       -0.4076068130        0.5143648024     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3868812     RMS=    0.7053322211E-02
guidesymcheck> mean and sd:         0.4830005142        0.3717034712 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.7127492627        1.7127492627       -3.4244530224
      39        1.7289273115        1.7289273115       -2.8813269829
guidesymcheck> suggest replacing atom       39 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34454 E=     -119.8741362673 steps=  106 RMS= 0.74833E-02                               t=     2094.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34455 E=     -119.5706617260 steps=   45 RMS= 0.63284E-02                               t=     2094.9
guidesymcheck> mean and sd:         0.5222950204        0.4325545352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.3474115985        3.4590482972       -3.4485264233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34456 E=    -119.904883871949     steps=  153 RMS= 0.68115E-02 Markov E=    -120.386881181408     t=     2095.0
guidesymopt> initial guidesym value for identity orientation=    -19.93424920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63104003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19335388     iterations=    12 aa      1.38139         1.11034         1.92720    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51471002     iterations=    13 aa     -1.76261        -1.51354       -0.296588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22206227     iterations=    10 aa     -1.90253        0.643342         1.29088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41625645     iterations=    14 aa    -0.155866       -0.339813        0.242368    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64188274     iterations=     9 aa    -0.439293        0.953572       -0.535528    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64188274     iterations=    18 aa      2.16864         1.47863         1.48338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28480226     iterations=    12 aa     -2.88834       -0.897996       -0.285564    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64188274     iterations=     8 aa      1.25555        -1.69268       -0.106037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63104003     iterations=    16 aa    -0.998111        0.921804        -2.79900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03290323     iterations=    14 aa     -1.36584         1.70289        -2.03589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38316444     iterations=    13 aa     0.909761        0.961886         2.73616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38316444     iterations=    16 aa     -2.19325        0.627578        0.451648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18264300     iterations=    12 aa     0.647655        0.453147        0.254997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07123902     iterations=     8 aa    -0.979780        0.982725       -0.570192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26602743     iterations=    15 aa    -0.778796        -1.54429       -0.782229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43277990     iterations=    14 aa     0.750546        -2.15845         1.24092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63104003     iterations=    15 aa      2.15889        -1.71441        -1.33241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63104003     iterations=    10 aa    -0.499349       -0.758777        0.335894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22206227     iterations=    13 aa     -1.79219       -0.664339        -2.39617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16707690     iterations=     9 aa      1.60514        0.648583        0.801162    
guidesymopt> BEST orientation guidesym value     -20.64188274     for aa    -0.4392933120        0.9535715773       -0.5355280840     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9048839     RMS=    0.6811524889E-02
guidesymcheck> mean and sd:         0.4767629271        0.3638042355 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8345427288        1.8345427288       -3.0703398068
guidesymcheck> mean and sd:         0.4713376568        0.3789964433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.1622956855        3.1871390093       -3.4596553972
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34457 E=    -119.783228973148     steps=   84 RMS= 0.75456E-02 Markov E=    -119.904883871949     t=     2095.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34458 E=    -119.316131236673     steps=  113 RMS= 0.68832E-02 Markov E=    -119.904883871949     t=     2095.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34459 E=    -119.964617573337     steps=  149 RMS= 0.70990E-02 Markov E=    -119.904883871949     t=     2095.2
guidesymopt> initial guidesym value for identity orientation=    -19.62309364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14747835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15258335     iterations=    14 aa     0.284612        0.820350        0.552516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94094295     iterations=    12 aa    -0.554643         2.71963       -0.532287    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15258335     iterations=    12 aa     0.486668        0.704820        0.456535E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73400668     iterations=    21 aa     -2.60983       -0.923299        0.397113E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70930058     iterations=     7 aa      1.74929       -0.804372         1.30976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11468232     iterations=    13 aa      2.36686       -0.284559       -0.988014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84466700     iterations=     9 aa     -2.33098         2.11905        0.309151    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.19845200     iterations=    11 aa     -1.59761        -2.11797        -1.45954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11468232     iterations=    20 aa      2.15898        -1.60670        -1.38504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05029515     iterations=    14 aa     0.273000       -0.781451        -1.34824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62000990     iterations=    16 aa      2.03146         1.07041        -1.18617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68880392     iterations=    15 aa    -0.774707        0.280945         1.95768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14747835     iterations=     7 aa     0.801172       -0.700111        -2.79450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.47186184     iterations=     8 aa    -0.488333         2.39780         1.68390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70930058     iterations=     8 aa     0.702457E-01     1.42990       -0.447898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05029515     iterations=    11 aa     0.804630        0.370369         1.80364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86200027     iterations=    18 aa    -0.878476        0.150305E-01   -0.564913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87290187     iterations=     7 aa     -1.25529        -1.16082         1.86770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77155151     iterations=    11 aa    -0.599482         1.83851        -1.86215    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.19845200     iterations=    14 aa    -0.252830         1.03341        -1.03169    
guidesymopt> BEST orientation guidesym value     -20.19845200     for aa     -1.597610470        -2.117969984        -1.459539877     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9646176     RMS=    0.7098966941E-02
guidesymcheck> mean and sd:         0.4780775355        0.3312155480 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4913981785        1.4913981785       -3.7316565885
guidesymcheck> mean and sd:         0.5034088699        0.3843043984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0457916630        2.7367854184       -3.3727285736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34460 E=    -119.269157673072     steps=   71 RMS= 0.75545E-02 Markov E=    -119.964617573337     t=     2095.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34461 E=    -119.031496020027     steps=  132 RMS= 0.65012E-02 Markov E=    -119.964617573337     t=     2095.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34462 E=    -118.889355787486     steps=   94 RMS= 0.71828E-02 Markov E=    -119.964617573337     t=     2095.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34463 E=    -119.130131813181     steps=   99 RMS= 0.70262E-02 Markov E=    -119.964617573337     t=     2095.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34464 E=    -120.131445770325     steps=   73 RMS= 0.55843E-02 Markov E=    -119.964617573337     t=     2095.5
guidesymopt> initial guidesym value for identity orientation=    -20.17088481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56722236    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34037591     iterations=    11 aa     0.569699        -1.65828        0.242968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22352952     iterations=    10 aa     -1.80935         1.02831         1.79685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53984326     iterations=    10 aa      1.61986        -1.37684        0.657847E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43673414     iterations=     5 aa     -2.42963       -0.318186        0.613370    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23872317     iterations=    11 aa     0.440594         2.03538         2.32403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26719442     iterations=     8 aa      1.88244        0.549244E-01    0.232599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05398168     iterations=     8 aa     0.281399        0.582326        -1.22416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34037591     iterations=    11 aa     -1.86499        0.118457E-01     2.19436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04587322     iterations=     8 aa     0.739470         1.51897        0.247543    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99696232     iterations=    23 aa     -1.94675        -1.44667       -0.149357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38572548     iterations=    10 aa      1.55595        -1.61759        -1.90849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56722236     iterations=    13 aa      1.34776         1.65386        0.122238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22352952     iterations=     9 aa      1.53287       -0.982747         1.89666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53984326     iterations=    16 aa     -1.03268        0.244970        0.958648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14760568     iterations=    10 aa     -2.22876        0.498238        -1.68100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53984326     iterations=    22 aa      2.19333         1.24599         1.34464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29015078     iterations=    12 aa      1.65030         1.51204         1.41207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52189006     iterations=     9 aa     -1.44298         1.70256       -0.106654    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99696232     iterations=    10 aa     0.892009        -2.52333        0.903532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30715169     iterations=     9 aa     0.525041        0.365051         2.11303    
guidesymopt> BEST orientation guidesym value     -20.99696232     for aa     -1.946746501        -1.446671057       -0.1493574785     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1314458     RMS=    0.5584284246E-02
guidesymcheck> mean and sd:         0.4472651002        0.4434231382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.4498486586        2.4498486586       -3.6729133440
guidesymcheck> mean and sd:         0.4072801091        0.3490913606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7921494044        4.2419980630       -3.6729133440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34465 E=    -118.087977198635     steps=  159 RMS= 0.74219E-02 Markov E=    -120.131445770325     t=     2095.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34466 E=    -119.969808408402     steps=   86 RMS= 0.76477E-02 Markov E=    -120.131445770325     t=     2095.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34467 E=    -118.821356279048     steps=   82 RMS= 0.55047E-02 Markov E=    -120.131445770325     t=     2095.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34468 E=    -120.130038665647     steps=   50 RMS= 0.57358E-02 Markov E=    -120.131445770325     t=     2095.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34469 E=    -119.660404984596     steps=  145 RMS= 0.72987E-02 Markov E=    -120.130038665647     t=     2095.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34470 E=    -119.051266495322     steps=   69 RMS= 0.79742E-02 Markov E=    -120.130038665647     t=     2095.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34471 E=    -120.130741141270     steps=   75 RMS= 0.62572E-02 Markov E=    -120.130038665647     t=     2096.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34472 E=    -119.556047037778     steps=  107 RMS= 0.70119E-02 Markov E=    -120.130741141270     t=     2096.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34473 E=    -120.021033158011     steps=  141 RMS= 0.68419E-02 Markov E=    -120.130741141270     t=     2096.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34474 E=    -120.129963191077     steps=   50 RMS= 0.71444E-02 Markov E=    -120.130741141270     t=     2096.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34475 E=    -119.112385787484     steps=  192 RMS= 0.79265E-02 Markov E=    -120.129963191077     t=     2096.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34476 E=    -119.375191946643     steps=  120 RMS= 0.68958E-02 Markov E=    -120.129963191077     t=     2096.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34477 E=    -119.000359944668     steps=   97 RMS= 0.70884E-02 Markov E=    -120.129963191077     t=     2096.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34478 E=    -119.665951201170     steps=   87 RMS= 0.72919E-02 Markov E=    -120.129963191077     t=     2096.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34479 E=    -119.354150825956     steps=  137 RMS= 0.75933E-02 Markov E=    -120.129963191077     t=     2096.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34480 E=    -120.129100442544     steps=   50 RMS= 0.71129E-02 Markov E=    -120.129963191077     t=     2096.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34481 E=    -118.847799014968     steps=  111 RMS= 0.61462E-02 Markov E=    -120.129100442544     t=     2096.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34482 E=    -120.150873308812     steps=   81 RMS= 0.70870E-02 Markov E=    -120.129100442544     t=     2096.6
guidesymopt> initial guidesym value for identity orientation=    -20.13635776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52254423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55063907     iterations=     6 aa     -1.09673        0.938689        -2.63123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35432292     iterations=    10 aa     -1.53467        0.490682        -1.50407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23655063     iterations=    11 aa     -1.13279        0.481924       -0.586253E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15449211     iterations=    13 aa    -0.420480         1.54777        0.169616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13017087     iterations=     8 aa    -0.607556        0.123853        0.380872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19556183     iterations=    14 aa      1.47967        0.297391        0.592421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17389296     iterations=    10 aa     0.230443        0.519391         2.06946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30452635     iterations=     6 aa      2.24510        0.199213E-01     1.87391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13073413     iterations=    15 aa    -0.143699         1.69540        0.444551    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94899977     iterations=    10 aa    -0.481598        0.826333         2.42923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45633914     iterations=    20 aa      1.77532        -1.17053        0.188548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30452635     iterations=    10 aa      1.88787        0.500540        -2.29921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09977425     iterations=     8 aa     -1.71029        0.924252       -0.976107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55063907     iterations=     8 aa    -0.802302E-01    -1.08140         1.29828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21649992     iterations=     7 aa     0.505195         1.68420         2.05446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25313029     iterations=    15 aa     -2.30106         1.25705       -0.130707E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11633976     iterations=    12 aa      1.58410        -1.38968        -1.27355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31359867     iterations=     7 aa     0.311589        -2.01750       -0.501801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55063907     iterations=    13 aa     0.625115         2.10715        0.575775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55063907     iterations=     7 aa     0.378037         2.19634        0.705656    
guidesymopt> BEST orientation guidesym value     -20.94899977     for aa    -0.4815977463        0.8263330563         2.429225618     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1508733     RMS=    0.7087014502E-02
guidesymcheck> mean and sd:         0.4116341214        0.3435666827 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7952734405        1.7952734405       -3.6931135561
guidesymcheck> mean and sd:         0.4457755197        0.4269362441 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.4767749049        4.2720483454       -3.6931135561
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34483 E=    -119.774587187182     steps=  119 RMS= 0.78672E-02 Markov E=    -120.150873308812     t=     2096.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34484 E=    -119.099322884487     steps=   94 RMS= 0.71421E-02 Markov E=    -120.150873308812     t=     2096.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34485 E=    -119.618642222097     steps=  144 RMS= 0.72238E-02 Markov E=    -120.150873308812     t=     2096.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34486 E=    -119.214024257683     steps=   81 RMS= 0.61874E-02 Markov E=    -120.150873308812     t=     2097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34487 E=    -119.406414449823     steps=   97 RMS= 0.49686E-02 Markov E=    -120.150873308812     t=     2097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34488 E=    -119.454653737496     steps=   58 RMS= 0.61522E-02 Markov E=    -120.150873308812     t=     2097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34489 E=    -120.137663189866     steps=  108 RMS= 0.69985E-02 Markov E=    -120.150873308812     t=     2097.1
guidesymopt> initial guidesym value for identity orientation=    -20.33562428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36145575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81795063     iterations=    10 aa     0.559098        0.579806       -0.194757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20469145     iterations=    14 aa    -0.831670        -1.76390       -0.649474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73079833     iterations=    11 aa     0.333699E-01     1.12571        -1.40349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22182826     iterations=     8 aa     0.908150         1.41485       -0.974504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24541455     iterations=     8 aa    -0.833441       -0.157134       -0.245975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73079833     iterations=    13 aa     0.864572         3.19665         1.57789    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81795063     iterations=    13 aa     0.923987       -0.150188E-01    -1.73279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36145575     iterations=    12 aa     -1.54667         2.64364       -0.231288E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22784448     iterations=     7 aa      2.46365       -0.885657        0.754792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24930421     iterations=     7 aa      1.94725         1.36459         1.09458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30541132     iterations=    11 aa     -1.07785        -1.14320       -0.888517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31122731     iterations=     9 aa     0.505140         1.86608       -0.855705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22784448     iterations=    22 aa      2.69564       -0.321135        0.896915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54682873     iterations=    11 aa    -0.157943        0.889115        -1.25995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19684609     iterations=     9 aa      1.31314       -0.739481       -0.795178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54819562     iterations=    11 aa     0.670504       -0.750970        0.222512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22587979     iterations=     8 aa     -1.00403         2.51823        0.619214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42697997     iterations=     9 aa    -0.972114       -0.233246        -1.19435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22182826     iterations=    11 aa     -2.13930        0.996382E-01     2.08481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73079833     iterations=    14 aa    -0.900179        0.518837        0.547943    
guidesymopt> BEST orientation guidesym value     -20.81795063     for aa     0.9239874719       -0.1501883880E-01    -1.732792434     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1376632     RMS=    0.6998484480E-02
guidesymcheck> mean and sd:         0.4761455359        0.4170781462 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.9692268922        1.9692268922       -3.4942218509
      57        2.2579808288        2.2579808288       -3.4745156929
guidesymcheck> suggest replacing atom       57 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34490 E=     -118.8004447142 steps=   71 RMS= 0.63769E-02                               t=     2097.2
guidesymcheck> suggest replacing atom       29 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34491 E=     -119.5126050406 steps=   99 RMS= 0.73489E-02                               t=     2097.2
guidesymcheck> mean and sd:         0.4541109228        0.3759870386 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1176304100        3.0990385709       -3.6215967172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34492 E=    -119.354113442419     steps=  112 RMS= 0.70813E-02 Markov E=    -120.137663189866     t=     2097.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34493 E=    -120.135971241178     steps=   71 RMS= 0.76601E-02 Markov E=    -120.137663189866     t=     2097.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34494 E=    -119.914459605532     steps=  112 RMS= 0.65375E-02 Markov E=    -120.135971241178     t=     2097.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34495 E=    -119.057709228078     steps=   97 RMS= 0.73876E-02 Markov E=    -120.135971241178     t=     2097.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34496 E=    -119.930847166649     steps=   99 RMS= 0.76469E-02 Markov E=    -120.135971241178     t=     2097.5
guidesymopt> initial guidesym value for identity orientation=    -20.24306256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64216767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56546135     iterations=    13 aa     -1.12781        -1.03158         1.05248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62784416     iterations=    15 aa      2.11565       -0.233472        -1.10249    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80481801     iterations=     9 aa    -0.813130        -2.23443        0.343841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62784416     iterations=    17 aa     0.366256         2.00933        0.821501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68256199     iterations=    11 aa     -1.71247         2.71956       -0.319192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36849069     iterations=    13 aa     -1.13321         1.44873         1.23606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63252938     iterations=    10 aa     -2.27807         1.49107       -0.122699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63252938     iterations=     8 aa     -2.73930       -0.135704        0.241126    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87687035     iterations=    16 aa     -1.11213        0.792298E-01     1.31267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68256199     iterations=     8 aa     0.116514        0.182631        0.433737E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80481801     iterations=     8 aa     -1.64865         2.67599        -1.24657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55156610     iterations=     9 aa     -2.04989        0.413408        -1.54498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55156610     iterations=     9 aa      1.53839        0.578756E-01    -1.47541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80481801     iterations=    12 aa      2.13454        -1.92884         1.19971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36849069     iterations=     9 aa    -0.201003         1.68172        0.445758    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87687035     iterations=     9 aa     -1.74716        -2.01637        -1.49891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64216767     iterations=     9 aa     -2.09054        0.616629        -1.11086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70441445     iterations=     7 aa      1.92076        0.814866       -0.254305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70985952     iterations=     9 aa     0.941236       -0.763800E-02    0.420825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58216782     iterations=    12 aa      1.41060       -0.277949       -0.746756E-01
guidesymopt> BEST orientation guidesym value     -20.87687035     for aa     -1.112126426        0.7922980729E-01     1.312669341     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9308472     RMS=    0.7646901575E-02
guidesymcheck> mean and sd:         0.4486712745        0.3202746442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6402289711        1.6402289711       -3.5774152285
guidesymcheck> mean and sd:         0.4739353909        0.3876710469 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.2609306890        3.0224479787       -3.5077603178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34497 E=    -119.218323933212     steps=  137 RMS= 0.75656E-02 Markov E=    -119.930847166649     t=     2097.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34498 E=    -119.925992317640     steps=   92 RMS= 0.58650E-02 Markov E=    -119.930847166649     t=     2097.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34499 E=    -119.885758795215     steps=   68 RMS= 0.69679E-02 Markov E=    -119.930847166649     t=     2097.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34500 E=    -119.541317143336     steps=  124 RMS= 0.72726E-02 Markov E=    -119.930847166649     t=     2097.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34501 E=    -119.741665922287     steps=  155 RMS= 0.64737E-02 Markov E=    -119.930847166649     t=     2097.9
guidesymopt> initial guidesym value for identity orientation=    -20.22161735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48907196    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20037088     iterations=    11 aa      1.91118        0.386768        -1.28681    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67877007     iterations=    11 aa     -1.19393       -0.185428         1.74251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18576332     iterations=     6 aa    -0.207324        0.173524        0.467537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21822515     iterations=     6 aa    -0.349142        -2.31883         1.63321    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81869593     iterations=    10 aa      2.04438        0.851363       -0.255285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39910156     iterations=    24 aa     -2.31415         1.11419       -0.402952    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81869593     iterations=    22 aa     0.683908        -1.16484         2.65158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67877007     iterations=    14 aa     0.569706         1.18097        -2.13448    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81708525     iterations=     9 aa      1.03679         1.07406         2.64635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39910156     iterations=     8 aa    -0.129234E-01    0.936391         2.90584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15282945     iterations=     7 aa     -2.35613        -1.61478       -0.416963    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81869593     iterations=    13 aa    -0.675298       -0.656798        0.273210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59531866     iterations=     9 aa    -0.164845         1.14750         1.75648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48241130     iterations=     7 aa     -1.31665        -1.20166        -1.30816    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81869593     iterations=     9 aa    -0.589083       -0.745677        0.514726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30671999     iterations=     9 aa    -0.956281        0.753811         2.60638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15282945     iterations=    13 aa      2.89852       -0.860679        0.582191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20479338     iterations=    14 aa     -1.24560        -1.32482        0.902301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23177164     iterations=     8 aa     0.369083        -2.19170        -2.00731    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81708525     iterations=    19 aa     0.496099       -0.922686       -0.670939    
guidesymopt> BEST orientation guidesym value     -20.81869593     for aa    -0.6752976685       -0.6567978249        0.2732102701     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7416659     RMS=    0.6473740461E-02
guidesymcheck> mean and sd:         0.4670438303        0.4088528543 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.7917253051        1.7917253051       -3.4158574492
      10        1.8237856048        1.8237856048       -3.3743528702
      26        1.8435406807        1.8435406807       -3.4078913279
guidesymcheck> suggest replacing atom       26 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34502 E=     -118.8820804450 steps=   55 RMS= 0.70857E-02                               t=     2098.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34503 E=     -118.8893805789 steps=   83 RMS= 0.61749E-02                               t=     2098.0
guidesymcheck> mean and sd:         0.4375330473        0.4271152954 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.0423087301        3.2744353219       -3.4326882405
      54        2.8050280457        3.2347072169       -3.4574857260
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34504 E=     -118.8139038291 steps=   79 RMS= 0.70982E-02                               t=     2098.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34505 E=     -119.7520435955 steps=   59 RMS= 0.59268E-02                               t=     2098.1
guidesymcheck> new minimum improves the energy from     -119.7416659     to     -119.7520436    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34506 E=    -119.377874129643     steps=   87 RMS= 0.52490E-02 Markov E=    -119.752043595494     t=     2098.1
guidesymopt> initial guidesym value for identity orientation=    -20.27650308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85699564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09508472     iterations=     8 aa     -2.24167        0.858813         1.18349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20570081     iterations=    11 aa      1.76881        -2.23589        0.396218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59763614     iterations=     8 aa    -0.148923         1.15604         1.72068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71273687     iterations=    11 aa      2.47939       -0.859568E-01    0.731937    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79220332     iterations=    10 aa      1.14636        0.449022         1.91806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55375352     iterations=    15 aa      1.67694        0.784255        -1.81337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37789136     iterations=     6 aa     0.306985        -1.95469         1.32649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59763614     iterations=    13 aa     -2.23556       -0.143663       -0.779429    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85699564     iterations=    17 aa      2.01858        0.897259       -0.234138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41327098     iterations=    10 aa     -2.52797        0.996913E-02   -0.549806E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57089670     iterations=     8 aa     0.389613         1.50260        -1.99903    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95599585     iterations=    11 aa    -0.191917       -0.472331       -0.946285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45047124     iterations=    13 aa     0.918986        0.771183       -0.718011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26545906     iterations=     9 aa    -0.697880        -2.01361         2.20074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28269501     iterations=     7 aa     0.873802         1.37743         1.29390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25068305     iterations=    13 aa     -1.33338       -0.729468        0.713180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85699564     iterations=    14 aa    -0.566695         2.45706         1.18275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28269501     iterations=    10 aa     0.584797        -1.94184        -2.19878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55576508     iterations=     9 aa     0.660819E-01    0.451935         1.56400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79220332     iterations=    18 aa     -1.48286        -1.04055        -3.10689    
guidesymopt> BEST orientation guidesym value     -20.85699564     for aa      2.018575066        0.8972593947       -0.2341382704     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7520436     RMS=    0.5248965983E-02
guidesymcheck> mean and sd:         0.4333121466        0.4080275440 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.8264092109        1.8264092109       -3.4549325601
      54        2.7380153714        2.7380153714       -3.6973989412
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34507 E=     -118.5339027755 steps=   86 RMS= 0.66451E-02                               t=     2098.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34508 E=     -119.8979759330 steps=   63 RMS= 0.76437E-02                               t=     2098.3
guidesymcheck> mean and sd:         0.4684076803        0.4109867331 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       7        1.7875771189        2.4602433980       -3.5789213811
      10        1.7928782660        2.1857552958       -3.4879205532
      26        1.8982134431        2.2490031070       -3.4432197015
guidesymcheck> suggest replacing atom       26 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34509 E=     -118.8818433611 steps=   52 RMS= 0.56376E-02                               t=     2098.3
guidesymcheck> suggest replacing atom        7 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34510 E=     -118.8899340469 steps=   83 RMS= 0.63643E-02                               t=     2098.3
guidesymcheck> new minimum improves the energy from     -119.7520436     to     -119.8979759    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34511 E=    -119.381246843495     steps=   93 RMS= 0.71083E-02 Markov E=    -119.897975932990     t=     2098.4
guidesymopt> initial guidesym value for identity orientation=    -20.21215157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73790944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57071203     iterations=    13 aa     0.468516         1.23052        -2.01117    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93608449     iterations=    19 aa    -0.777157       -0.983112        -2.38982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38472962     iterations=    14 aa    -0.541333E-01   -0.250021        -1.22076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38472962     iterations=    24 aa    -0.211782       -0.219006        -2.32401    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02432695     iterations=    11 aa     -1.29656        0.766713        -1.57401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57071203     iterations=    11 aa     0.805306E-01    -2.19558       -0.878056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57071203     iterations=     7 aa      2.18708         1.16801         1.41469    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57071203     iterations=    11 aa     0.861559         1.19223        -2.43898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34647377     iterations=    14 aa     0.459225        -1.79887        -1.93821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21010953     iterations=    14 aa      1.65252       -0.814349        0.664796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17315335     iterations=     8 aa     0.872386        0.660453        -1.26101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82698395     iterations=    21 aa      1.56502         2.15666        -1.49540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15490610     iterations=    11 aa      1.15273        -1.78491        -1.30757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41474038     iterations=    11 aa     -1.22466        -2.51028        0.256379    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93608449     iterations=    14 aa     -1.25268         1.81062       -0.531958E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35145409     iterations=    10 aa     -2.29688         1.07387       -0.352039    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77912176     iterations=    19 aa    -0.967164        0.867115        -2.38559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15986499     iterations=    10 aa     -1.34179        -2.19339       -0.447809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73790944     iterations=    12 aa     -2.21012         1.27173        -1.25370    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93608449     iterations=     7 aa      1.12721        0.220713         2.02577    
guidesymopt> BEST orientation guidesym value     -20.93608449     for aa     -1.252682378         1.810622728       -0.5319581863E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8979759     RMS=    0.7108270450E-02
guidesymcheck> mean and sd:         0.4362288400        0.3209699340 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7318430793        1.7318430793       -3.4879205532
guidesymcheck> mean and sd:         0.4438682424        0.3198172772 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.4102956848        1.5149643431       -3.5979732466
      30        1.4161492219        1.9482815176       -3.6500456396
guidesymcheck> suggest replacing atom       30 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34512 E=     -118.7706832716 steps=   67 RMS= 0.76615E-02                               t=     2098.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34513 E=     -119.0703802870 steps=   70 RMS= 0.60781E-02                               t=     2098.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34514 E=    -119.051841935965     steps=   56 RMS= 0.78827E-02 Markov E=    -119.897975932990     t=     2098.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34515 E=    -119.435933303250     steps=   86 RMS= 0.43529E-02 Markov E=    -119.897975932990     t=     2098.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34516 E=    -119.668211983701     steps=  102 RMS= 0.67408E-02 Markov E=    -119.897975932990     t=     2098.6
guidesymopt> initial guidesym value for identity orientation=    -20.48084280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51139354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25724652     iterations=    13 aa    -0.865898        -1.21575       -0.348290    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71734471     iterations=    12 aa    -0.727047        -2.14683        0.380837    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30885731     iterations=    11 aa     0.656121        -1.36686         1.69862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42885778     iterations=     9 aa     0.182752        0.684377         2.45274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35544913     iterations=    14 aa      1.78023         2.43890       -0.365327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44415874     iterations=    11 aa     0.627787       -0.857486        -2.66462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24292940     iterations=    16 aa      1.09370        -1.27262        0.108158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63901794     iterations=    16 aa    -0.824548        0.546416        0.390102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28455161     iterations=    15 aa     0.230052         1.51076       -0.281487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58030650     iterations=     8 aa      1.60596         1.45633       -0.302290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32458724     iterations=    13 aa    -0.999703E-01     1.28246       -0.343977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31830746     iterations=    16 aa     -1.04297         1.48583        -1.75090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37440846     iterations=    14 aa     0.985322        0.256057         1.54112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58882649     iterations=    11 aa     0.719531         2.31274        -1.04380    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81978077     iterations=    20 aa      2.13536        0.603077       -0.362280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58051442     iterations=    10 aa      1.75444        -1.52440        0.845774E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63901794     iterations=    22 aa      2.10661         1.66959         1.43000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71734471     iterations=    12 aa     0.615818        0.661219       -0.129292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51139354     iterations=    22 aa    -0.405721E-01    0.319423E-01    0.477187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71734471     iterations=    19 aa     0.851799        -2.33223         1.03240    
guidesymopt> BEST orientation guidesym value     -20.81978077     for aa      2.135361328        0.6030773317       -0.3622796445     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6682120     RMS=    0.6740848508E-02
guidesymcheck> mean and sd:         0.4513839729        0.4102078632 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       9        1.7279616026        1.7279616026       -3.7672118541
      53        2.0572914893        2.0572914893       -3.3143783861
      12        2.1396825634        2.1396825634       -3.4640376811
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34517 E=     -119.1964559224 steps=  108 RMS= 0.75261E-02                               t=     2098.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34518 E=     -118.4758770554 steps=   63 RMS= 0.79723E-02                               t=     2098.8
guidesymcheck> mean and sd:         0.4919586927        0.4340013842 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.8082030790        2.6661212733       -3.1589310799
      53        2.2112743132        4.2685658025       -3.4542694531
guidesymcheck> suggest replacing atom       53 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34519 E=     -118.5680568292 steps=   60 RMS= 0.70047E-02                               t=     2098.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34520 E=     -119.6547240790 steps=   89 RMS= 0.73009E-02                               t=     2098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34521 E=    -119.258388067614     steps=   71 RMS= 0.65821E-02 Markov E=    -119.668211983701     t=     2098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34522 E=    -119.340804547243     steps=   81 RMS= 0.60970E-02 Markov E=    -119.668211983701     t=     2099.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34523 E=    -119.731811823752     steps=   60 RMS= 0.74462E-02 Markov E=    -119.668211983701     t=     2099.0
guidesymopt> initial guidesym value for identity orientation=    -20.57193967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58697000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52717611     iterations=    10 aa    -0.759834         1.38631        0.773266    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79318705     iterations=    12 aa     -1.04166       -0.944382        -2.70357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27369973     iterations=     9 aa    -0.615098        -2.32643        -2.15850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38915760     iterations=     7 aa    -0.835877        -1.74844       -0.972268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34500613     iterations=     9 aa    -0.957155        -1.34752         1.22950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17030573     iterations=    11 aa    -0.215937         1.98756         1.38224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27015602     iterations=     9 aa    -0.976329E-02     1.75161       -0.222533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67162736     iterations=    14 aa    -0.705275        0.636965        0.244442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52717611     iterations=     7 aa     -1.24916         1.12586         1.28675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34500613     iterations=    29 aa     0.604575         1.80315         1.58652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40592357     iterations=    10 aa    -0.130460        -1.87008         1.55606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55333501     iterations=    11 aa     0.657415       -0.790513        -2.52925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52717611     iterations=    18 aa    -0.416523        -1.57416       -0.419068    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79318705     iterations=    10 aa     0.996839       -0.237704         1.19949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68250917     iterations=     7 aa     0.866512         2.24604        -1.48699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67162736     iterations=     8 aa     0.345182         1.06488        -1.85701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44182146     iterations=    17 aa      1.49509        0.494641         2.01313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55333501     iterations=    12 aa    -0.691180         3.02309        -1.19235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52717611     iterations=     8 aa     0.955434         1.30842        -1.01335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67162736     iterations=    19 aa      2.17087       -0.657935        0.630282    
guidesymopt> BEST orientation guidesym value     -20.79318705     for aa     0.9968385234       -0.2377041798         1.199489874     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7318118     RMS=    0.7446226969E-02
guidesymcheck> mean and sd:         0.4857718446        0.4371638984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.7545657113        2.7545657113       -3.3777081093
guidesymcheck> mean and sd:         0.4889284306        0.4600772686 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        2.0029768806        2.3229758932       -3.2399198030
      10        2.7166272495        2.7324146363       -3.0068312665
guidesymcheck> suggest replacing atom       10 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34524 E=     -119.7344545735 steps=   49 RMS= 0.68690E-02                               t=     2099.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34525 E=     -119.5372883064 steps=   61 RMS= 0.76103E-02                               t=     2099.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34526 E=    -119.838133537207     steps=  117 RMS= 0.73889E-02 Markov E=    -119.731811823752     t=     2099.2
guidesymopt> initial guidesym value for identity orientation=    -20.69962971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78001344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52835361     iterations=    11 aa     -1.82802        0.549753         1.62081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62050320     iterations=     9 aa      1.21636        0.741733       -0.314402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29626234     iterations=    11 aa     0.330481        0.286704E-01   -0.141203    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81696619     iterations=    13 aa     -2.86781        -1.23592        -1.50249    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29254564     iterations=     7 aa    -0.935077E-01    -2.33522         1.56869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77390115     iterations=    16 aa      1.27577         2.20214        -1.20716    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88250306     iterations=    14 aa      1.01143        -2.33247         1.22240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62050320     iterations=     9 aa     0.254342         1.48837         1.08503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81696619     iterations=     8 aa     0.413682         1.09192        -2.05335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49361680     iterations=    16 aa      1.52289        0.885726        -1.54932    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88250306     iterations=    11 aa     0.932675        0.299959       -0.839249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77390115     iterations=     6 aa    -0.874863         2.03910       -0.306231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29626234     iterations=     7 aa     0.269717       -0.278725        -1.89916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17378857     iterations=     6 aa     -2.07267        0.865648       -0.618014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37787976     iterations=    14 aa    -0.927451         1.60949       -0.862454    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96829541     iterations=     6 aa    -0.920253         1.16530        -2.70400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26219552     iterations=    15 aa    -0.627811        -1.77317        0.530693E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88250306     iterations=     9 aa    -0.552891        -2.19539        0.614948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81696619     iterations=    14 aa     0.953605        -1.99942       -0.360657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50522863     iterations=     8 aa     0.204885        -1.52890        0.500796    
guidesymopt> BEST orientation guidesym value     -20.96829541     for aa    -0.9202532770         1.165296802        -2.704000080     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8381335     RMS=    0.7388930322E-02
guidesymcheck> mean and sd:         0.4525489973        0.3627625545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9135491740        1.9135491740       -3.1902982511
guidesymcheck> mean and sd:         0.4610662933        0.3624347021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6383197512        2.7967426831       -2.7818829209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34527 E=    -118.399736949453     steps=   96 RMS= 0.71780E-02 Markov E=    -119.838133537207     t=     2099.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34528 E=    -119.869154410475     steps=   75 RMS= 0.56474E-02 Markov E=    -119.838133537207     t=     2099.3
guidesymopt> initial guidesym value for identity orientation=    -20.80237282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87243944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39676120     iterations=    13 aa     -2.45769       -0.705509        -1.39316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08568826     iterations=     8 aa    -0.631881        0.681459        0.137712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87243944     iterations=     8 aa     0.805404E-01   -0.123140E-01     3.15867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58533064     iterations=     9 aa      1.13010         1.35088         2.06347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92721891     iterations=    25 aa      1.11116       -0.197166        -1.56373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60658365     iterations=     8 aa      2.00016         1.14325        0.370140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71952271     iterations=     6 aa     -1.14121        0.410487        -1.27082    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08568826     iterations=     8 aa    -0.901293        0.356354        0.963140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32623164     iterations=    13 aa     -2.06842        -2.21775        0.674280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61105583     iterations=     9 aa     -1.39447        0.964962E-01   -0.370826    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08568826     iterations=    15 aa      2.17471       -0.714652        0.628124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92721891     iterations=    10 aa     0.492656E-01    -2.33030         1.00474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93486523     iterations=    11 aa     0.371573       -0.953418       -0.459520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70266204     iterations=    23 aa     -1.10260         1.34383         1.29575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92721891     iterations=     9 aa      1.06357       -0.832920        -2.40477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39106256     iterations=    17 aa      1.97341        -1.41498         1.59849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44010359     iterations=    11 aa     -1.09475         2.04646        -1.33217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61090149     iterations=    11 aa    -0.879899         2.13139         1.82965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87243944     iterations=     9 aa     -3.14796        0.388292E-01    0.803098E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63345594     iterations=     9 aa      1.68567         1.20005         1.00566    
guidesymopt> BEST orientation guidesym value     -21.08568826     for aa    -0.6318812564        0.6814590364        0.1377124374     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8691544     RMS=    0.5647432545E-02
guidesymcheck> mean and sd:         0.4498380173        0.3360509466 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5883240163        1.5883240163       -3.1020448928
guidesymcheck> mean and sd:         0.4529884860        0.3302899229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4652580268        2.5693174902       -3.0224155886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34529 E=    -118.168843434187     steps=  104 RMS= 0.54067E-02 Markov E=    -119.869154410475     t=     2099.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34530 E=    -119.647053550261     steps=  181 RMS= 0.78822E-02 Markov E=    -119.869154410475     t=     2099.5
guidesymopt> initial guidesym value for identity orientation=    -20.54570353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97831741    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98310323     iterations=    11 aa    -0.650561E-01    0.955788        -1.29454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46964948     iterations=     7 aa    -0.775984        0.946919        -1.78892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29637272     iterations=    11 aa      1.59093        0.974707       -0.712123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79291179     iterations=     6 aa      2.07126        0.881194       -0.546418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54568324     iterations=     8 aa     0.407225        -1.63416        0.301789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46964948     iterations=     5 aa      1.69510         1.35219        0.660534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46573803     iterations=     8 aa     -1.18243         1.07941        -1.00947    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98310323     iterations=    14 aa    -0.966548        0.611787E-01     1.38013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62155180     iterations=     8 aa     -2.17087       -0.297223         1.38828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32548403     iterations=    12 aa      1.17743        0.220611        0.535613E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97831741     iterations=     9 aa     0.173298        0.965174         1.32357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32548403     iterations=    11 aa      1.07611       -0.741716        -1.31676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32548403     iterations=    12 aa     0.912937        0.879226         1.06678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14426897     iterations=    14 aa      1.15596        0.348172E-01     2.92754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44072276     iterations=    10 aa     0.122741       -0.312062         1.35963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61451678     iterations=     8 aa     0.640483E-02   -0.753809E-01     2.28229    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98310323     iterations=    17 aa      2.11748       -0.879488        0.436557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54568324     iterations=     9 aa     -1.98010        0.161315         2.18850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46573803     iterations=    14 aa      1.37993         1.10455         1.17019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87732670     iterations=    22 aa      1.13090        0.470837         1.88440    
guidesymopt> BEST orientation guidesym value     -20.98310323     for aa    -0.6505612269E-01    0.9557875648        -1.294542071     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6470536     RMS=    0.7882159126E-02
guidesymcheck> mean and sd:         0.4751401140        0.3838634665 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.8437726594        1.8437726594       -3.7123499313
      22        1.9490249411        1.9490249411       -3.5254441489
guidesymcheck> suggest replacing atom       22 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34531 E=     -119.4034080482 steps=   90 RMS= 0.62451E-02                               t=     2099.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34532 E=     -119.1919055572 steps=   89 RMS= 0.65100E-02                               t=     2099.6
guidesymcheck> mean and sd:         0.4567739151        0.3410302445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6910766839        2.1189015804       -3.5488940395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34533 E=    -119.388131996364     steps=   72 RMS= 0.54833E-02 Markov E=    -119.647053550261     t=     2099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34534 E=    -119.457910833138     steps=  125 RMS= 0.77103E-02 Markov E=    -119.647053550261     t=     2099.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34535 E=    -120.212573019658     steps=  101 RMS= 0.75663E-02 Markov E=    -119.647053550261     t=     2099.8
guidesymopt> initial guidesym value for identity orientation=    -20.18487409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80913477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64287417     iterations=    10 aa     -1.44063         1.47868        0.606348E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39975780     iterations=    12 aa      2.13702         1.88990         1.30922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53087009     iterations=     7 aa    -0.139775         1.87773        0.387280E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48269766     iterations=    15 aa     -1.19782        0.229568        0.344479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19953228     iterations=     9 aa     -2.58285        0.344574        0.332807    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39975780     iterations=    21 aa     0.179180        -2.36853       -0.661292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48269766     iterations=    10 aa     0.904025         2.45194         1.81102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23601125     iterations=     9 aa    -0.319452       -0.175321         2.27515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25215611     iterations=    20 aa      1.04177        0.317456        0.767519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84143103     iterations=    12 aa    -0.964808       -0.396748       -0.527187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41025177     iterations=    14 aa    -0.638716         1.85049       -0.969458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41025177     iterations=    16 aa     -1.61205        -1.61667         1.68379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23601125     iterations=     5 aa      1.23289        -2.60092       -0.195099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49044825     iterations=     9 aa    -0.317566        -1.69697       -0.311155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34555872     iterations=    10 aa    -0.134976        -1.98318         1.20832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64287417     iterations=     8 aa    -0.132083         2.16253       -0.796455    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39975780     iterations=    10 aa    -0.695939E-01    0.918421        -1.21733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41282701     iterations=    12 aa      1.74553        0.209631       -0.190372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31367603     iterations=    16 aa    -0.912982         1.71472        -1.13346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31997964     iterations=     8 aa     0.311364E-01   -0.627788        -2.84055    
guidesymopt> BEST orientation guidesym value     -21.39975780     for aa    -0.6959385279E-01    0.9184210083        -1.217334006     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2125730     RMS=    0.7566336915E-02
guidesymcheck> mean and sd:         0.3959922451        0.3971482819 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.6349890971        1.6349890971       -3.9730196193
      22        2.1742380385        2.1742380385       -3.1615939582
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34536 E=     -119.6880485080 steps=   80 RMS= 0.77504E-02                               t=     2099.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34537 E=     -118.5177650456 steps=   62 RMS= 0.79189E-02                               t=     2099.9
guidesymcheck> mean and sd:         0.3845314672        0.3669646919 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5441415069        1.6540638735       -3.5948712289
      22        1.7391902892        3.9134283278       -2.9302947526
guidesymcheck> suggest replacing atom       22 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34538 E=     -120.8952854992 steps=  146 RMS= 0.50489E-02                               t=     2100.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34539 E=     -118.7479897288 steps=   73 RMS= 0.63152E-02                               t=     2100.1
guidesymcheck> new minimum improves the energy from     -120.2125730     to     -120.8952855    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34540 E=    -120.316280283013     steps=   66 RMS= 0.63852E-02 Markov E=    -120.895285499218     t=     2100.1
guidesymopt> initial guidesym value for identity orientation=    -20.47533578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31494095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67486834     iterations=    10 aa    -0.707562        0.913201         1.18077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74197409     iterations=    12 aa      1.52029         2.11709        0.761520E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97071236     iterations=    12 aa     0.633302        0.683364       -0.129846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52736049     iterations=     9 aa     0.725797        0.919856E-02    0.699740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67486834     iterations=    15 aa     -1.08177        0.667518         1.80491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56469952     iterations=    15 aa    -0.328741         2.27409        0.488863E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.35586966     iterations=     7 aa     0.441002        -2.28874       -0.598157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59475292     iterations=    10 aa      1.40726       -0.179638        0.604991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71492566     iterations=    13 aa     0.541401       -0.345164         2.75666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70340459     iterations=     7 aa      1.54503         1.51486        -1.36693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62413336     iterations=    13 aa    -0.674982E-01    0.145700        -1.42396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62413336     iterations=     8 aa    -0.118932        0.889132E-01   -0.435932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62913703     iterations=    15 aa     0.751076         1.22906        0.751100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36339783     iterations=     8 aa     0.193511       -0.377165        -1.50748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86612298     iterations=    25 aa    -0.222674         2.32525        0.915651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74197409     iterations=    12 aa     0.510705       -0.584321         2.79806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76688290     iterations=    16 aa    -0.397963         1.77382        -1.97739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54367145     iterations=     7 aa     0.352532         1.08755        -1.09924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.31494095     iterations=     8 aa    -0.926442        0.513453        0.458045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97071236     iterations=    15 aa    -0.979459E-01    -2.29996        0.685698    
guidesymopt> BEST orientation guidesym value     -21.35586966     for aa     0.4410017767        -2.288738163       -0.5981569719     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8952855     RMS=    0.6385238863E-02
guidesymcheck> mean and sd:         0.3914715138        0.2434265478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.1959004780        1.1959004780       -3.5024605128
guidesymcheck> mean and sd:         0.4117978575        0.2716659312 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34541 E=    -118.737563695869     steps=  102 RMS= 0.79710E-02 Markov E=    -120.895285499218     t=     2100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34542 E=    -119.435563758042     steps=  108 RMS= 0.76538E-02 Markov E=    -120.895285499218     t=     2100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34543 E=    -118.969355417751     steps=   75 RMS= 0.76087E-02 Markov E=    -120.895285499218     t=     2100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34544 E=    -120.143982473448     steps=   68 RMS= 0.59716E-02 Markov E=    -120.895285499218     t=     2100.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34545 E=    -120.894898054516     steps=   65 RMS= 0.79942E-02 Markov E=    -120.895285499218     t=     2100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34546 E=    -120.238228021312     steps=  138 RMS= 0.69795E-02 Markov E=    -120.894898054516     t=     2100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34547 E=    -120.571625447479     steps=   70 RMS= 0.55563E-02 Markov E=    -120.894898054516     t=     2100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34548 E=    -120.894951043416     steps=   78 RMS= 0.72937E-02 Markov E=    -120.894898054516     t=     2100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34549 E=    -119.277089708659     steps=  160 RMS= 0.55602E-02 Markov E=    -120.894951043416     t=     2100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34550 E=    -119.735298888575     steps=   87 RMS= 0.63885E-02 Markov E=    -120.894951043416     t=     2100.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34551 E=    -119.335010339079     steps=   81 RMS= 0.59449E-02 Markov E=    -120.894951043416     t=     2100.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34552 E=    -120.572187118045     steps=   71 RMS= 0.40052E-02 Markov E=    -120.894951043416     t=     2100.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34553 E=    -120.452445440385     steps=  109 RMS= 0.67111E-02 Markov E=    -120.894951043416     t=     2100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34554 E=    -118.981628669637     steps=   99 RMS= 0.70673E-02 Markov E=    -120.894951043416     t=     2100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34555 E=    -119.732574457080     steps=   94 RMS= 0.43114E-02 Markov E=    -120.894951043416     t=     2101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34556 E=    -120.115051530593     steps=   76 RMS= 0.73283E-02 Markov E=    -120.894951043416     t=     2101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34557 E=    -119.540440967265     steps=   71 RMS= 0.78578E-02 Markov E=    -120.894951043416     t=     2101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34558 E=    -119.651407993131     steps=   88 RMS= 0.74562E-02 Markov E=    -120.894951043416     t=     2101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34559 E=    -120.894200713338     steps=   57 RMS= 0.68813E-02 Markov E=    -120.894951043416     t=     2101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34560 E=    -120.588930320726     steps=  113 RMS= 0.55044E-02 Markov E=    -120.894200713338     t=     2101.2
guidesymopt> initial guidesym value for identity orientation=    -20.43885910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44682439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16494318     iterations=    17 aa    -0.543287         2.22075       -0.557434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74869790     iterations=     7 aa    -0.333486         1.35170        0.560265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16494318     iterations=    12 aa     -2.01906        -1.98920         1.39621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62026841     iterations=    14 aa    -0.170420       -0.853368E-01    -1.85768    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.44682439     iterations=    22 aa    -0.418956        0.695273       -0.363987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62026841     iterations=    13 aa    -0.150893       -0.103350        -1.58593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15138112     iterations=    19 aa     -1.06967        -1.13921        -2.80269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.28723612     iterations=    22 aa     0.599932        -2.05388       -0.616203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97629132     iterations=     8 aa    -0.467655         1.06948         1.91489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97629132     iterations=    13 aa     -2.36966         1.11268        -1.36019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57409172     iterations=    12 aa     0.296307        -1.55041        -1.47037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58989304     iterations=     8 aa      1.55554        -1.13301       -0.560579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15138112     iterations=    12 aa     -2.10949        0.531388        0.547432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78324987     iterations=    17 aa    -0.659233        0.853286E-01    -1.36370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58989304     iterations=    12 aa      1.26083        -1.53969       -0.895189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63255437     iterations=    10 aa    -0.114681        -1.87526         2.08419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.28723612     iterations=     9 aa     -1.20027       -0.740905         2.32942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73873372     iterations=    25 aa     -1.29380         2.22352         1.22431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28723612     iterations=    12 aa    -0.874974        0.610843        0.298277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56300543     iterations=     7 aa    -0.562516        0.771315        -2.17820    
guidesymopt> BEST orientation guidesym value     -21.44682439     for aa    -0.4189563820        0.6952732685       -0.3639874927     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5889303     RMS=    0.5504416925E-02
guidesymcheck> mean and sd:         0.4193675520        0.3903101412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.3060419965        2.3060419965       -3.3517392046
guidesymcheck> mean and sd:         0.4080263111        0.3746120060 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.8560650250        2.0304182934       -3.4976960088
      39        1.9912293622        2.2906911795       -3.1841363762
guidesymcheck> suggest replacing atom       39 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34561 E=     -120.6162793420 steps=   82 RMS= 0.77420E-02                               t=     2101.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34562 E=     -120.1142086495 steps=  107 RMS= 0.74165E-02                               t=     2101.4
guidesymcheck> new minimum improves the energy from     -120.5889303     to     -120.6162793    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34563 E=    -119.910838672786     steps=  110 RMS= 0.69310E-02 Markov E=    -120.616279341954     t=     2101.4
guidesymopt> initial guidesym value for identity orientation=    -20.58847773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61065755    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78935072     iterations=     7 aa     0.440168       -0.810140         2.90479    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30753854     iterations=     8 aa    -0.602813        0.617363        0.409765E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91664953     iterations=     9 aa     0.678471        0.654958       -0.308629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82728736     iterations=    13 aa     0.757372        0.558364       -0.349020E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89673315     iterations=    11 aa      1.19517        0.960344        -1.28502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62284192     iterations=    13 aa      2.16185        -1.50503         1.07645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66950997     iterations=     8 aa     0.450414        -2.15868        -1.45605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91664953     iterations=    12 aa     0.843148        0.471356       -0.784782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61546109     iterations=     8 aa      1.05364         1.02164        0.320701    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34518332     iterations=    11 aa      2.17681         1.13353         1.36762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89673315     iterations=    13 aa     -1.14729        -1.40737       -0.834653    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89673315     iterations=     7 aa      1.65633        -1.15427         1.49497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51288670     iterations=    11 aa     0.322413       -0.237617       -0.372120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57667112     iterations=     9 aa     0.435224         2.13184        -1.76535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78196490     iterations=    12 aa     0.875681       -0.963894        0.855227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91664953     iterations=    12 aa     0.584496        0.735043       -0.658245E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22536016     iterations=    10 aa      2.05354         1.85167       -0.686379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59414336     iterations=     7 aa     -1.36702         1.61275       -0.896176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59123528     iterations=     9 aa    -0.578663        -1.35708         1.41786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66950997     iterations=    10 aa      1.89603        0.269941        0.502444    
guidesymopt> BEST orientation guidesym value     -21.34518332     for aa      2.176809161         1.133526349         1.367621881     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6162793     RMS=    0.6931018345E-02
guidesymcheck> mean and sd:         0.4273477270        0.3571631091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6074496649        1.6074496649       -3.3280970287
guidesymcheck> mean and sd:         0.4478979591        0.4462273375 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.7914731686        1.9055802720       -3.1763930871
      53        2.4207741126        3.6001363702       -3.5613160486
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34564 E=     -119.3412392334 steps=   80 RMS= 0.55113E-02                               t=     2101.5
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34565 E=     -120.3592057611 steps=  114 RMS= 0.79725E-02                               t=     2101.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34566 E=    -120.115323532154     steps=  145 RMS= 0.76993E-02 Markov E=    -120.616279341954     t=     2101.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34567 E=    -120.600935564805     steps=   62 RMS= 0.75975E-02 Markov E=    -120.616279341954     t=     2101.7
guidesymopt> initial guidesym value for identity orientation=    -20.45044449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35351967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63766992     iterations=    14 aa     -1.37050       -0.550472        0.763786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78679198     iterations=     8 aa     0.626506E-01    -1.03126         1.45764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07118695     iterations=     7 aa    -0.261223         2.33520       -0.671138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.31479630     iterations=    18 aa     -1.23871        -2.38521        -1.05020    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35351967     iterations=    11 aa    -0.680819        0.841090       -0.247872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43585549     iterations=    13 aa      1.12538        0.754733        0.902905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07118695     iterations=    24 aa      1.00961        0.767430         2.65948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66380415     iterations=     8 aa      1.50276        -1.26481       -0.529758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72234111     iterations=    15 aa      2.43010        0.822194       -0.229470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54742630     iterations=    12 aa      1.30208        0.229388E-01     2.70354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37321734     iterations=    14 aa    -0.687852        -2.32231        0.692198E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62641422     iterations=    10 aa    -0.672561        0.529542        -1.67335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58319221     iterations=    14 aa      1.72001        -1.13164         2.60374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54673859     iterations=     6 aa     0.117775E-01     1.45077       -0.730940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07118695     iterations=    14 aa     0.859364         2.38555        -1.07333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43585549     iterations=    14 aa    -0.838619         2.07007        -1.60858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96602973     iterations=    13 aa      1.31390        -2.17090         1.18781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67098896     iterations=    14 aa    -0.661129        0.198722        -2.90492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67098896     iterations=     9 aa    -0.509351         2.67896        0.343093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07118695     iterations=    32 aa     -1.74916         1.43076        0.135880    
guidesymopt> BEST orientation guidesym value     -21.35351967     for aa      1.935846065         1.784110131         1.571962648     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6009356     RMS=    0.7597538901E-02
guidesymcheck> mean and sd:         0.4304234978        0.3770423933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7715247632        1.7715247632       -3.3034321329
guidesymcheck> mean and sd:         0.4426328263        0.4095618055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9532898535        2.2528168874       -3.2166098860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34568 E=    -119.314861976259     steps=   83 RMS= 0.67546E-02 Markov E=    -120.600935564805     t=     2101.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34569 E=    -120.164002786127     steps=  137 RMS= 0.59971E-02 Markov E=    -120.600935564805     t=     2101.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34570 E=    -119.748288528356     steps=   83 RMS= 0.63410E-02 Markov E=    -120.600935564805     t=     2101.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34571 E=    -120.096185571963     steps=  126 RMS= 0.63016E-02 Markov E=    -120.600935564805     t=     2102.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34572 E=    -120.282103266026     steps=   70 RMS= 0.74176E-02 Markov E=    -120.600935564805     t=     2102.0
guidesymopt> initial guidesym value for identity orientation=    -20.52293095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31773293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00280865     iterations=    13 aa      2.68118         1.50347        -1.37703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65605509     iterations=    10 aa     0.810203         1.81328       -0.872930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53534447     iterations=    25 aa     -1.58739       -0.755028E-03   -0.138064    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31773293     iterations=    10 aa      1.67498        -1.21021        0.167612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00280865     iterations=    12 aa     0.875849       -0.241872        0.968753    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31773293     iterations=    19 aa      2.17861       -0.108163        0.853587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41327125     iterations=    18 aa     -1.06815        0.109343         2.85928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65605509     iterations=     7 aa    -0.613917         1.78613        0.137353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59144532     iterations=    13 aa     0.397465E-01    0.887385E-01    -2.27462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59852731     iterations=    12 aa    -0.130204         1.17814        0.483850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50963968     iterations=     6 aa     0.718598        0.407804         1.35088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60268793     iterations=    15 aa     0.388420         2.13019        -1.24288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50963968     iterations=    12 aa     0.430256        0.934685         2.50245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54816374     iterations=    11 aa     0.833185         2.03645       -0.573633E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40201336     iterations=     8 aa      1.54993        0.852800        -1.29570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60667676     iterations=     7 aa    -0.321087         2.00450         1.06965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50963968     iterations=     6 aa     -1.88967         1.52783       -0.451750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62978322     iterations=     9 aa     0.259509         1.65112        -2.37356    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31773293     iterations=     9 aa      1.73372        -1.13086        0.226296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07236937     iterations=    13 aa     0.692555        0.657423       -0.272327    
guidesymopt> BEST orientation guidesym value     -21.31773293     for aa      1.674975932        -1.210211629        0.1676123526     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2821033     RMS=    0.7417557036E-02
guidesymcheck> mean and sd:         0.4399515890        0.3429697307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5564530328        1.5564530328       -3.3119565076
guidesymcheck> mean and sd:         0.4511190875        0.3776364481 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.5986646396        1.9090406002       -3.4664223001
      39        1.6851543714        1.9336804858       -3.2708412179
guidesymcheck> suggest replacing atom       39 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34573 E=     -118.9597386045 steps=   76 RMS= 0.72753E-02                               t=     2102.1
guidesymcheck> suggest replacing atom        5 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34574 E=     -119.3741350665 steps=   64 RMS= 0.57393E-02                               t=     2102.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34575 E=    -119.187130283194     steps=  125 RMS= 0.76021E-02 Markov E=    -120.282103266026     t=     2102.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34576 E=    -120.295110680030     steps=   79 RMS= 0.62157E-02 Markov E=    -120.282103266026     t=     2102.3
guidesymopt> initial guidesym value for identity orientation=    -20.53890302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22037491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72875202     iterations=     7 aa    -0.128551        0.159680E-01     1.18573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72875202     iterations=     9 aa      2.95890        0.819936        0.156616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56403945     iterations=     8 aa    -0.446683         1.81627        0.394581E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22037491     iterations=    14 aa     0.742321         1.17393        -2.44783    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58093474     iterations=     8 aa     -1.18517         2.04337        0.991675    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22037491     iterations=    20 aa      1.72741         2.23763         1.56890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28130065     iterations=     8 aa     -2.73687       -0.371665        0.256138    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22037491     iterations=    20 aa     0.360250         1.18687        -1.99692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39975763     iterations=     8 aa      1.69164        -2.38513        0.650389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34201679     iterations=    18 aa    -0.514617         1.53601        0.962335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72875202     iterations=     8 aa    -0.112375        0.518034E-01    0.569818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49980571     iterations=     9 aa     0.145877        -2.07434         1.57706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56403945     iterations=     8 aa     0.127647        -1.26735       -0.193233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72875202     iterations=    11 aa      1.41638         2.83223        0.187334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57477440     iterations=     9 aa     -1.30238       -0.998523         1.22190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79882130     iterations=    10 aa     0.123714        -1.15407         1.58283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28130065     iterations=    14 aa     0.406926        0.211409         1.58517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28130065     iterations=    12 aa     0.188096       -0.421001        -1.62386    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72875202     iterations=    11 aa     -1.59618        -2.67407       -0.187272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90485355     iterations=    23 aa     -1.91381        -2.20429         1.33772    
guidesymopt> BEST orientation guidesym value     -21.22037491     for aa      1.722681254        -1.249261857        0.1466907128     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2951107     RMS=    0.6215667139E-02
guidesymcheck> mean and sd:         0.4252975744        0.2842211322 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4284961384        0.3171901194 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.3838170011        1.5760478836       -3.3334598014
      39        1.5004400384        1.5653583027       -3.3130215943
guidesymcheck> suggest replacing atom       39 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34577 E=     -119.7529988762 steps=   61 RMS= 0.65992E-02                               t=     2102.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34578 E=     -119.4457315065 steps=   57 RMS= 0.75434E-02                               t=     2102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34579 E=    -118.777168080247     steps=  117 RMS= 0.69026E-02 Markov E=    -120.295110680030     t=     2102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34580 E=    -120.108920975375     steps=   74 RMS= 0.63656E-02 Markov E=    -120.295110680030     t=     2102.5
guidesymopt> initial guidesym value for identity orientation=    -20.65193665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95611995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35617445     iterations=     9 aa    -0.253337E-01     1.35769        0.754963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36596610     iterations=    14 aa      1.81065        0.483210         2.01751    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14313667     iterations=    10 aa     0.314655         1.14020        -2.00445    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14313667     iterations=    15 aa     -1.03761        0.751726E-01     1.21052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36596610     iterations=    14 aa     0.155111         1.75724       -0.907742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73761079     iterations=    11 aa      1.98160        -1.68854       -0.715819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85140783     iterations=    14 aa    -0.912987       -0.324153       -0.805934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37876097     iterations=    12 aa      1.83643        -1.12180        -1.14245    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14313667     iterations=    14 aa     -2.93032        -1.25617        -1.52748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43409585     iterations=     7 aa    -0.684830        -2.60491        0.287031    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14313667     iterations=    12 aa     0.748798         1.12991        -2.54074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75994932     iterations=     9 aa    -0.112951E-01    0.703576E-01   -0.750952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85140783     iterations=    10 aa     -1.08251        0.526905        -2.23361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47030762     iterations=    13 aa      1.44936       -0.697540       -0.789596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75994932     iterations=    10 aa      3.02761        0.753213        0.104043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45316217     iterations=     8 aa    -0.449191         2.62747        -1.04554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14385174     iterations=     9 aa     -1.23796         2.54172       -0.381032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53730176     iterations=    11 aa    -0.180323        -2.14060         2.40936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95611995     iterations=    12 aa     0.550244        -2.32840        0.967072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37964688     iterations=    17 aa     0.262227         1.31798       -0.133278    
guidesymopt> BEST orientation guidesym value     -21.14313667     for aa     0.3146551522         1.140203373        -2.004453276     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1089210     RMS=    0.6365558640E-02
guidesymcheck> mean and sd:         0.4346097604        0.2962154435 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3834579318        1.3834579318       -3.5794396991
guidesymcheck> mean and sd:         0.4236417555        0.2751195024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34581 E=    -119.478719220819     steps=  107 RMS= 0.76154E-02 Markov E=    -120.108920975375     t=     2102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34582 E=    -117.895317695674     steps=  105 RMS= 0.78161E-02 Markov E=    -120.108920975375     t=     2102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34583 E=    -118.794730750571     steps=   83 RMS= 0.77377E-02 Markov E=    -120.108920975375     t=     2102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34584 E=    -119.808524534485     steps=   97 RMS= 0.61770E-02 Markov E=    -120.108920975375     t=     2102.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34585 E=    -120.140961002595     steps=   83 RMS= 0.73301E-02 Markov E=    -120.108920975375     t=     2102.8
guidesymopt> initial guidesym value for identity orientation=    -20.52491875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08269955    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08269955     iterations=    14 aa     -1.12567       -0.192377         1.70427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74701030     iterations=    10 aa      1.09070       -0.984626E-01     1.14447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17738818     iterations=    10 aa     0.386429       -0.162960       -0.690891E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23959696     iterations=     8 aa      1.31825         2.43048       -0.602974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55196818     iterations=     8 aa    -0.388267E-01   -0.191143E-01   -0.709519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55196818     iterations=    18 aa     0.496601E-02   -0.478566E-01     1.72354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41059138     iterations=    12 aa     -1.96058        -2.41523       -0.407349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30799088     iterations=    14 aa     0.461423         1.69605       -0.146765E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39565863     iterations=    11 aa     -1.63795         1.69208        -1.71016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98064555     iterations=    13 aa    -0.256880        -2.31932        0.866757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43729426     iterations=    14 aa      1.08343         1.35396         1.30311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54153583     iterations=    12 aa     0.415907         2.71753        0.997005    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08269955     iterations=    28 aa    -0.700119        0.703129       -0.302141E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47488842     iterations=    12 aa    -0.448006         2.26581        0.835330E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41704501     iterations=    16 aa     -1.90954       -0.471766E-01    -1.26771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98064555     iterations=    11 aa     0.594555        0.759751        0.454040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43729426     iterations=    14 aa     -1.55060        0.334101       -0.405750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41059138     iterations=     8 aa    -0.284184       -0.227507         2.72557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98064555     iterations=    17 aa     0.612652        0.742899        0.406900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98064555     iterations=     7 aa     -2.06634         1.57514        -1.30063    
guidesymopt> BEST orientation guidesym value     -21.08269955     for aa     -1.125670541       -0.1923773886         1.704272718     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1409610     RMS=    0.7330074884E-02
guidesymcheck> mean and sd:         0.4517050575        0.3419547278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7039539735        1.7039539735       -3.4489849025
guidesymcheck> mean and sd:         0.4419072352        0.3174476217 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34586 E=    -119.573749945117     steps=   78 RMS= 0.69455E-02 Markov E=    -120.140961002595     t=     2102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34587 E=    -120.204262079626     steps=  108 RMS= 0.62545E-02 Markov E=    -120.140961002595     t=     2103.0
guidesymopt> initial guidesym value for identity orientation=    -20.31935684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97315678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35050181     iterations=     7 aa      3.10149        0.242956        0.412120E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43274829     iterations=    10 aa     -2.33535       -0.140092        0.318503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43110246     iterations=     8 aa    -0.506294E-01     1.06848        0.501984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91750092     iterations=    15 aa    -0.921897        -2.05834        0.482107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30960224     iterations=    11 aa      1.82287        0.557943       -0.849043E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91750092     iterations=     9 aa     -1.58761        -1.54111        0.677420E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55090191     iterations=     6 aa     -1.09640        -1.77747        -1.21359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48287725     iterations=    10 aa      1.61481        -1.80922        0.466756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49829242     iterations=     9 aa     -1.50216       -0.575176        0.477607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60495899     iterations=    12 aa     0.551942         2.04517        -1.46290    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97315678     iterations=    10 aa      2.05521       -0.838856        0.415591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46750877     iterations=     9 aa    -0.391885         1.31869       -0.982281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37021716     iterations=    12 aa     0.608614         1.58197       -0.775849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30960224     iterations=     7 aa      1.21259         1.56056        0.735074    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97315678     iterations=    11 aa    -0.549704        0.785797       -0.372123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64516910     iterations=     9 aa     -1.24467         1.95569         1.06143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55090191     iterations=     6 aa      1.68527        -1.04081        0.869740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05273873     iterations=    12 aa      1.71134       -0.446415        -1.18987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64516910     iterations=     8 aa     0.617071        -1.00647         1.65717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37021716     iterations=    11 aa      1.04261        -1.18336        0.921328    
guidesymopt> BEST orientation guidesym value     -20.97315678     for aa      2.055211530       -0.8388562932        0.4155914560     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2042621     RMS=    0.6254505945E-02
guidesymcheck> mean and sd:         0.4611806402        0.3094340704 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4713323088        0.3179767230 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34588 E=    -119.896701897614     steps=   69 RMS= 0.76090E-02 Markov E=    -120.204262079626     t=     2103.0
guidesymopt> initial guidesym value for identity orientation=    -20.16918081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79553108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68138361     iterations=    13 aa    -0.858785        -2.09206        0.524492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68138361     iterations=    21 aa      1.77852        -2.15810         1.40626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35819139     iterations=     9 aa     -1.92713        -1.14433       -0.950496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29001030     iterations=     8 aa     0.833922        -1.63144       -0.490293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23814704     iterations=    11 aa     0.153542       -0.137114         2.13224    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79553108     iterations=     7 aa    -0.531712        0.774241       -0.335015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49136315     iterations=    14 aa      2.20570         1.02990       -0.562539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04309545     iterations=     8 aa     0.362281        0.432733         2.47008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50269933     iterations=     8 aa      1.01558       -0.807913        0.191028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68138361     iterations=    20 aa     0.935782        0.230096       -0.852151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86697854     iterations=    11 aa     -2.52768        0.736957       -0.340644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50269933     iterations=    32 aa      1.25521       -0.448518        0.751105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23814704     iterations=     7 aa      2.25921        -2.30008       -0.230185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23814704     iterations=     8 aa     0.610610         2.90935        0.513055E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28343459     iterations=     9 aa     -2.29891        -1.38576       -0.998890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54470322     iterations=     8 aa      2.33102        0.191398         1.63782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28343459     iterations=     8 aa    -0.698344        -2.31972       -0.425912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49136315     iterations=     8 aa     -1.38282         2.22526        0.961414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12095631     iterations=    13 aa      1.72183       -0.600716        -1.92852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49667140     iterations=    10 aa    -0.640661        -1.03294        0.273026E-02
guidesymopt> BEST orientation guidesym value     -20.79553108     for aa      1.707746101        -1.401856548        0.1121049724     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8967019     RMS=    0.7609037373E-02
guidesymcheck> mean and sd:         0.4467703164        0.2925934862 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4649971630        0.3132868417 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34589 E=    -119.366147532753     steps=   83 RMS= 0.78130E-02 Markov E=    -119.896701897614     t=     2103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34590 E=    -119.596181749124     steps=  118 RMS= 0.77435E-02 Markov E=    -119.896701897614     t=     2103.2
guidesymopt> initial guidesym value for identity orientation=    -20.34405187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34771190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03266565     iterations=    11 aa     -1.57869         1.09246        0.954322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28551832     iterations=    11 aa     -1.80746         1.24291        0.278139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29517625     iterations=    11 aa     -1.02854       -0.761487E-01     2.59840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28551832     iterations=     9 aa     0.992278       -0.237483         1.12532    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52755049     iterations=     8 aa     0.418965        -1.86861       -0.187489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11003306     iterations=    10 aa     0.696251        -2.58936        0.599634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16450462     iterations=     7 aa     0.626050       -0.685264       -0.857489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03387385     iterations=    15 aa    -0.556703         1.60834        0.538154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06851407     iterations=    11 aa      1.81777         1.66631         2.03907    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52755049     iterations=     7 aa     0.942138        -1.66843        0.208625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12382849     iterations=    16 aa     -1.57112       -0.690517       -0.732042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28221207     iterations=     9 aa    -0.344622        0.850742        -2.45087    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79849176     iterations=     9 aa     0.846400         1.02266        -2.65749    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79849176     iterations=    13 aa    -0.999129        0.698874E-01     1.32367    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79849176     iterations=     8 aa     0.573483         1.06255        -2.32547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33571100     iterations=    14 aa      1.49619        0.595184        0.649981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16450462     iterations=    14 aa     -1.77306         1.40837       -0.323982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28221207     iterations=    15 aa      2.45304       -0.744093E-01   -0.119848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03387385     iterations=    11 aa     -1.70268       -0.608409        -1.86962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49893210     iterations=     9 aa      1.57603         1.82286       -0.168312    
guidesymopt> BEST orientation guidesym value     -20.79849176     for aa     0.8464003954         1.022655974        -2.657494648     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5961817     RMS=    0.7743489902E-02
guidesymcheck> mean and sd:         0.4547891184        0.3478058166 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4528234426        0.3516869895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8477276066        2.3812835683       -3.3078644414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34591 E=    -119.651697095001     steps=   87 RMS= 0.78989E-02 Markov E=    -119.596181749124     t=     2103.2
guidesymopt> initial guidesym value for identity orientation=    -20.17208102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17223453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88042132     iterations=     8 aa     0.750309         1.52334        0.927722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00716644     iterations=     7 aa     0.432677        0.377113       -0.553526    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45709004     iterations=    18 aa      1.74147        -2.14820         1.40784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17311651     iterations=    13 aa    -0.985719         1.37866        -1.42879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13336476     iterations=    12 aa      1.51747        0.602528         2.00372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11192844     iterations=     6 aa      1.06503        0.378521        -2.78428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30239860     iterations=    13 aa      1.11055         2.24137        -1.20818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25831737     iterations=    11 aa      1.33635       -0.924893       -0.532339    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45709004     iterations=    16 aa     0.837741        0.448968       -0.428146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15029973     iterations=     7 aa      2.30734        0.848464        0.215771    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45709004     iterations=     9 aa     -2.27018       -0.253790       -0.668933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13336476     iterations=    13 aa      1.51652        0.482417         1.89788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11639256     iterations=    13 aa      1.00071        -1.84097         1.58037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30239860     iterations=    17 aa      1.12901        0.195602         1.87501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35725516     iterations=    12 aa      1.74988        -2.41312        -1.45111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15096319     iterations=    13 aa      1.33867        -2.16980         1.94247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11192844     iterations=    15 aa      2.77601        0.195107         1.10473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97900302     iterations=     7 aa      1.50089        -1.41080       -0.560084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84737446     iterations=    11 aa      1.72118         2.22138        0.860651    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62351960     iterations=     8 aa    -0.928048        0.255444        0.962309    
guidesymopt> BEST orientation guidesym value     -20.62351960     for aa    -0.9280480916        0.2554435560        0.9623092355     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6516971     RMS=    0.7898894798E-02
guidesymcheck> mean and sd:         0.4539660249        0.3503440905 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5049995299        1.5049995299       -2.7192725403
guidesymcheck> mean and sd:         0.4513408447        0.3206417696 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34592 E=    -119.116414608955     steps=  124 RMS= 0.58575E-02 Markov E=    -119.651697095001     t=     2103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34593 E=    -118.261031500517     steps=   80 RMS= 0.79442E-02 Markov E=    -119.651697095001     t=     2103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34594 E=    -118.347541930322     steps=   96 RMS= 0.75116E-02 Markov E=    -119.651697095001     t=     2103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34595 E=    -119.388409470889     steps=  112 RMS= 0.54687E-02 Markov E=    -119.651697095001     t=     2103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34596 E=    -120.066086665212     steps=  131 RMS= 0.61386E-02 Markov E=    -119.651697095001     t=     2103.6
guidesymopt> initial guidesym value for identity orientation=    -20.22159656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26885536    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33696383     iterations=     8 aa    -0.658546         2.13833       -0.383510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77653947     iterations=    13 aa     -2.29054         1.64701        0.844296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98784100     iterations=     8 aa      1.69213        0.898720        -1.50911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90258929     iterations=    12 aa      2.18204       -0.683899         2.04153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31230468     iterations=    11 aa     0.299687        -1.04411         2.00142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31230468     iterations=    10 aa      1.39469         1.76548        0.150201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93483223     iterations=     8 aa     0.537137         1.51614         2.82586    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48177928     iterations=    14 aa     0.985484       -0.750674        -2.42517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02124958     iterations=     9 aa     -1.26737        0.736168       -0.588353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93516134     iterations=    16 aa     0.363077        -1.93187         1.17758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95371906     iterations=     7 aa    -0.577799E-01    -2.20886         2.15304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31230468     iterations=    14 aa      2.34580        0.174498       -0.718346    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61703100     iterations=    11 aa    -0.774421        0.505129        0.390272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95899669     iterations=    12 aa      1.42651        -2.18431         1.95386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09711076     iterations=    12 aa     -2.63329        0.246554        -1.16470    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61703100     iterations=     8 aa     0.644247         1.04950        -2.42119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02124958     iterations=     8 aa      1.01809        -1.55938        -1.19922    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61703100     iterations=    13 aa     0.717790         1.03960        -2.51256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02124958     iterations=     7 aa     -1.40233       -0.521514        0.852703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26885536     iterations=    19 aa     -3.12536       -0.416113        0.856751E-01
guidesymopt> BEST orientation guidesym value     -20.61703100     for aa    -0.7744213654        0.5051293027        0.3902715627     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0660867     RMS=    0.6138557651E-02
guidesymcheck> mean and sd:         0.4573111071        0.3493962077 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.5253231468        1.5253231468       -3.1341913369
      54        1.9362500926        1.9362500926       -3.3678947423
guidesymcheck> suggest replacing atom       54 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34597 E=     -119.8931037646 steps=   63 RMS= 0.69694E-02                               t=     2103.7
guidesymcheck> suggest replacing atom       39 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34598 E=     -118.8833975270 steps=   59 RMS= 0.61808E-02                               t=     2103.7
guidesymcheck> mean and sd:         0.4503351039        0.3075731047 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34599 E=    -119.164266145823     steps=   71 RMS= 0.63018E-02 Markov E=    -120.066086665212     t=     2103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34600 E=    -118.991176910152     steps=  120 RMS= 0.60701E-02 Markov E=    -120.066086665212     t=     2103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34601 E=    -119.323577982444     steps=  150 RMS= 0.79066E-02 Markov E=    -120.066086665212     t=     2103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34602 E=    -120.067827890518     steps=   68 RMS= 0.74139E-02 Markov E=    -120.066086665212     t=     2103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34603 E=    -119.567260687842     steps=   76 RMS= 0.56078E-02 Markov E=    -120.067827890518     t=     2104.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34604 E=    -119.555891915894     steps=   78 RMS= 0.67138E-02 Markov E=    -120.067827890518     t=     2104.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34605 E=    -118.315516073435     steps=  105 RMS= 0.67291E-02 Markov E=    -120.067827890518     t=     2104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34606 E=    -119.835500042648     steps=   59 RMS= 0.47059E-02 Markov E=    -120.067827890518     t=     2104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34607 E=    -119.177152352851     steps=   77 RMS= 0.73925E-02 Markov E=    -120.067827890518     t=     2104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34608 E=    -119.829505968346     steps=  101 RMS= 0.74690E-02 Markov E=    -120.067827890518     t=     2104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34609 E=    -119.919056526695     steps=  134 RMS= 0.59637E-02 Markov E=    -120.067827890518     t=     2104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34610 E=    -119.238831981784     steps=  156 RMS= 0.72960E-02 Markov E=    -120.067827890518     t=     2104.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34611 E=    -119.014800033012     steps=  123 RMS= 0.73133E-02 Markov E=    -120.067827890518     t=     2104.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34612 E=    -120.026791412787     steps=   95 RMS= 0.56571E-02 Markov E=    -120.067827890518     t=     2104.5
guidesymopt> initial guidesym value for identity orientation=    -19.74865556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17921039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07762236     iterations=    12 aa    -0.648748       -0.873184        0.526741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89210939     iterations=     7 aa     -2.81345       -0.351948        0.269218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82325075     iterations=    17 aa     0.930789       -0.190055         2.88153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57543389     iterations=    14 aa      2.38592        -1.71866       -0.662486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98980432     iterations=    10 aa     -1.19149        0.172309        -1.77063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11804409     iterations=     8 aa    -0.647485        -2.35274        0.755892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99269534     iterations=     7 aa     -1.23975         1.26953        -1.64172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89210939     iterations=     7 aa     0.208852       -0.299026        -1.02222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84931793     iterations=     9 aa     -1.11200         2.84603        0.401711E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11804409     iterations=     8 aa     -2.13630         1.47239        -1.03944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98980432     iterations=    13 aa     0.412231         2.13690        0.631589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82325075     iterations=    17 aa     0.151503         2.50241        0.695281E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92525290     iterations=     9 aa      1.02129        -1.73160         1.48659    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.47331279     iterations=    14 aa     0.574710         1.06204        -2.33552    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.47331279     iterations=     7 aa    -0.924503        0.257270        0.946903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94336574     iterations=     9 aa      1.33022        -1.38404        0.634161    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47331279     iterations=    17 aa     0.919465         1.00622        -2.74597    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.47331279     iterations=     8 aa    -0.668486        0.633336        0.452247E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.47331279     iterations=    10 aa    -0.407112        0.844575       -0.628442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83593428     iterations=    12 aa      2.31454        0.839034        -1.29690    
guidesymopt> BEST orientation guidesym value     -20.47331279     for aa    -0.9245029730        0.2572702099        0.9469034944     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0267914     RMS=    0.5657090879E-02
guidesymcheck> mean and sd:         0.4609858588        0.3579989206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9412630246        1.9412630246       -3.5354448448
guidesymcheck> mean and sd:         0.4525072215        0.3476733154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5837588240        2.2887710895       -3.5898896599
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34613 E=    -119.277686787702     steps=  114 RMS= 0.79758E-02 Markov E=    -120.026791412787     t=     2104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34614 E=    -120.312571375775     steps=   87 RMS= 0.53908E-02 Markov E=    -120.026791412787     t=     2104.6
guidesymopt> initial guidesym value for identity orientation=    -20.21035670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21723331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12344653     iterations=    17 aa     0.753122        -1.10809        -1.33820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18954915     iterations=    10 aa     0.932136       -0.345231        -1.51472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08931865     iterations=    14 aa     -2.58571        0.589058E-02    -1.06938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13333725     iterations=     7 aa    -0.541134         2.22607        0.877306    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84253098     iterations=     9 aa      1.73719         2.26421         1.37253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08930819     iterations=    15 aa      1.50034        -1.64268        0.398244    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84253098     iterations=     9 aa      1.96121        -1.10508        0.183601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46389295     iterations=     9 aa      1.13077       -0.167115        -1.84685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27223997     iterations=    11 aa     -1.18562       -0.542171       -0.582939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18954915     iterations=    13 aa     -2.09818       -0.814134       -0.996912E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21723331     iterations=    11 aa    -0.336701E-03   -0.251040E-01     2.85579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98870803     iterations=    11 aa     -2.49934         2.24623       -0.641273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98870803     iterations=    16 aa     0.574857        0.169390        -2.33745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03906037     iterations=     8 aa    -0.211394       -0.854693        -1.15960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22421502     iterations=    13 aa      1.37445         1.62441        -1.47298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21723331     iterations=     5 aa    -0.144259E-01   -0.111674E-01     1.05861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90880607     iterations=     6 aa     -2.63080        0.402458        0.153319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30348636     iterations=    10 aa      1.34076         1.10109        0.880530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92216149     iterations=     8 aa    -0.759170        -2.83865        0.173149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97717768     iterations=     9 aa     -2.51398       -0.745752       -0.401670    
guidesymopt> BEST orientation guidesym value     -20.84253098     for aa      1.961213768        -1.105078007        0.1836014968     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3125714     RMS=    0.5390775250E-02
guidesymcheck> mean and sd:         0.4409971605        0.3831701026 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6557149162        1.6557149162       -3.8847691739
      26        1.7184726639        1.7184726639       -3.6000659099
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34615 E=     -120.3117295741 steps=   40 RMS= 0.66151E-02                               t=     2104.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34616 E=     -119.6586677261 steps=  120 RMS= 0.72860E-02                               t=     2104.8
guidesymcheck> mean and sd:         0.4286422979        0.3545044647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34617 E=    -119.485760518961     steps=  110 RMS= 0.67560E-02 Markov E=    -120.312571375775     t=     2104.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34618 E=    -119.013020349569     steps=   83 RMS= 0.60787E-02 Markov E=    -120.312571375775     t=     2104.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34619 E=    -119.678031515456     steps=   56 RMS= 0.61713E-02 Markov E=    -120.312571375775     t=     2104.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34620 E=    -119.434254744948     steps=  138 RMS= 0.73139E-02 Markov E=    -120.312571375775     t=     2105.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34621 E=    -118.937468745247     steps=  106 RMS= 0.66125E-02 Markov E=    -120.312571375775     t=     2105.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34622 E=    -120.224186501422     steps=   94 RMS= 0.77847E-02 Markov E=    -120.312571375775     t=     2105.1
guidesymopt> initial guidesym value for identity orientation=    -20.38185962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65502954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34736382     iterations=    11 aa     0.433292         2.31783         1.05087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53038886     iterations=     7 aa     -1.44031        0.628755       -0.867558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54468615     iterations=     9 aa    -0.792385       -0.296476        -1.21067    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65234245     iterations=    13 aa    -0.613761         1.14593         2.32463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38102709     iterations=    12 aa      2.46352         1.30548       -0.653181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65234245     iterations=    14 aa      1.11951       -0.197555        -1.70291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16587690     iterations=     9 aa    -0.498232        -1.46235       -0.264491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20580368     iterations=    15 aa      1.56111       -0.359711        -2.03399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63190035     iterations=    10 aa     0.191983       -0.688723       -0.524888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26336758     iterations=    15 aa     0.584049        0.344518        0.595244    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69144399     iterations=    18 aa    -0.856139       -0.450666         2.07218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65234245     iterations=     8 aa     0.801332        0.582889       -0.247939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65234245     iterations=    15 aa     0.899661        0.442711       -0.562169    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69144399     iterations=    19 aa    -0.226672        0.821313        -1.28576    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69144399     iterations=    36 aa     -1.91080        -2.25901        -1.23023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43276333     iterations=    11 aa      2.27428       -0.128890         1.43507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26336758     iterations=    11 aa     0.637854        0.199539        0.153206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16587690     iterations=     9 aa     -1.17317         1.34077         1.33077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31460135     iterations=    15 aa      1.03984       -0.631559       -0.474424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31460135     iterations=     8 aa      1.13900        0.692813         1.42143    
guidesymopt> BEST orientation guidesym value     -20.69144399     for aa    -0.2266721916        0.8213130113        -1.285756619     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2241865     RMS=    0.7784690069E-02
guidesymcheck> mean and sd:         0.5119502705        0.4125310653 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.9260540882        1.9260540882       -3.8174652248
guidesymcheck> mean and sd:         0.5189627554        0.4655406125 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      13        1.9675271281        2.2191659778       -3.1709455081
      26        2.0613581026        3.5204645790       -3.8032155013
      54        2.0628724096        3.9889264978       -3.8174652248
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34623 E=     -118.7872028331 steps=   68 RMS= 0.79835E-02                               t=     2105.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34624 E=     -119.3624666544 steps=  103 RMS= 0.63992E-02                               t=     2105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34625 E=    -119.724115326354     steps=   61 RMS= 0.72138E-02 Markov E=    -120.224186501422     t=     2105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34626 E=    -118.979470526617     steps=   79 RMS= 0.70210E-02 Markov E=    -120.224186501422     t=     2105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34627 E=    -120.225392422731     steps=   74 RMS= 0.78464E-02 Markov E=    -120.224186501422     t=     2105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34628 E=    -120.442103665962     steps=  114 RMS= 0.48299E-02 Markov E=    -120.225392422731     t=     2105.4
guidesymopt> initial guidesym value for identity orientation=    -20.39174674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82614836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29277645     iterations=    10 aa     -1.14481        -1.12703         1.12845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29277645     iterations=    10 aa    -0.397302        -1.85867         1.96902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48972491     iterations=    12 aa    -0.592132        -2.21192        0.445036    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29458053     iterations=     8 aa     0.231217        -1.67717         2.40412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17652265     iterations=     8 aa     -1.57928       -0.371954        -1.88436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46780113     iterations=    11 aa     -1.16534        -1.75749        0.212405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57350200     iterations=    13 aa    -0.733493E-01    -1.01694         1.24148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26860326     iterations=     7 aa     0.476654       -0.866050        0.662979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27345037     iterations=     7 aa      2.95244       -0.263298       -0.876339    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91241445     iterations=     9 aa     0.223478         2.22544       -0.911327    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52834133     iterations=    22 aa    -0.340644       -0.592934        0.745293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41235289     iterations=    10 aa     0.675998        -2.56455        0.409051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47926190     iterations=    11 aa    -0.630978        -1.69149        -2.76051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45079293     iterations=    10 aa    -0.108756E-01    0.139067        -2.90015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16929262     iterations=     8 aa    -0.860188         1.16126         1.40291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74927065     iterations=     9 aa    -0.121051        -1.06181        -2.05173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57350200     iterations=    15 aa      1.05258         1.93992        0.280483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57350200     iterations=    20 aa    -0.609117         2.34900         1.04899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74927065     iterations=     8 aa     0.904330       -0.749850E-01    0.916580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18961294     iterations=    18 aa     0.686046        -2.19525        -1.47113    
guidesymopt> BEST orientation guidesym value     -20.91241445     for aa     0.2234775056         2.225435442       -0.9113267960     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4421037     RMS=    0.4829883266E-02
guidesymcheck> mean and sd:         0.4522016327        0.3388548771 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4555306683        0.3511062438 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34629 E=    -120.037647722515     steps=  108 RMS= 0.72910E-02 Markov E=    -120.442103665962     t=     2105.5
guidesymopt> initial guidesym value for identity orientation=    -20.29158881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50719957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15845785     iterations=    14 aa    -0.359622       -0.567789        -1.10537    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88335158     iterations=    16 aa    -0.903959       -0.982786         2.67631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50719957     iterations=    11 aa      2.80215         1.20452        0.743185E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50719957     iterations=     9 aa    -0.102545        0.831858E-02    0.121207E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88335158     iterations=    10 aa    -0.393526        -2.45358        -1.08391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63174111     iterations=    10 aa     -2.20814        0.171379        -1.04983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44311842     iterations=    12 aa    -0.908944       -0.584721       -0.240260    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94045648     iterations=    11 aa      1.19202        0.357304         2.15142    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83958220     iterations=    11 aa     -1.60961         1.60993       -0.228988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44959791     iterations=    11 aa    -0.757426        -1.69178         1.65183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63174111     iterations=    11 aa      1.71743        -1.96000         1.60850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57850193     iterations=     9 aa    -0.710795       -0.199554       -0.709140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97894238     iterations=     9 aa      1.72412        -1.27279        -1.59401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88335158     iterations=    12 aa    -0.909232        0.255937        0.713720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31772338     iterations=    14 aa      1.88418        -1.63499        0.765680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50719957     iterations=    14 aa    -0.993366E-01   -0.385410E-01    0.913398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88335158     iterations=     8 aa    -0.381592        0.881266       -0.930590    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94045648     iterations=    15 aa      1.44818         2.09190        -1.30864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88335158     iterations=    13 aa    -0.709010        0.590857       -0.654334E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50719957     iterations=    11 aa    -0.593257E-01    0.105490        -1.94101    
guidesymopt> BEST orientation guidesym value     -20.94045648     for aa      1.448184132         2.091904543        -1.308644364     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0376477     RMS=    0.7291005296E-02
guidesymcheck> mean and sd:         0.4373455791        0.3309620570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6454671754        1.6454671754       -3.6265496136
guidesymcheck> mean and sd:         0.4592501658        0.3896782427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.1216215323        2.2060011722       -3.3461749172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34630 E=    -119.600481722918     steps=   76 RMS= 0.76388E-02 Markov E=    -120.037647722515     t=     2105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34631 E=    -120.900951618369     steps=  129 RMS= 0.79798E-02 Markov E=    -120.037647722515     t=     2105.7
guidesymopt> initial guidesym value for identity orientation=    -20.09443059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67742086    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42620314     iterations=     9 aa      1.43716        -1.47161       -0.445195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15364689     iterations=     8 aa     0.816376        -1.69074         2.34153    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67742086     iterations=    17 aa      2.39235        0.351346        0.814231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60177691     iterations=    12 aa     0.247845        0.837448        0.622094    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07892641     iterations=     9 aa      1.06939       -0.157042         1.35173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13407643     iterations=    21 aa     -2.59823       -0.598338        0.311168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15364689     iterations=    10 aa    -0.716996        -1.19797        0.825575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52833412     iterations=    16 aa     0.159383        -2.17785         1.02846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91100297     iterations=    11 aa      1.07948        -1.51751         1.57832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49480899     iterations=    11 aa     0.839317       -0.279061        0.370681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18544326     iterations=    15 aa     -1.17016       -0.580626E-01     2.91201    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07892641     iterations=    17 aa     -1.23337         1.76326       -0.841529E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51276989     iterations=    11 aa     -2.00336       -0.998150        0.859742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67742086     iterations=    24 aa     0.376556         1.06136        -2.29647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44777040     iterations=    10 aa     -1.33013       -0.938562        0.881825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67742086     iterations=     9 aa    -0.906058        0.109163         1.01571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44777040     iterations=     9 aa     -1.42454        0.781493       -0.862869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49480899     iterations=    13 aa     0.197796E-01    -1.04533        -1.90925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13407643     iterations=    25 aa     0.372615       -0.391885        -1.12317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38034261     iterations=     7 aa     -1.39074        -1.74148        0.354701    
guidesymopt> BEST orientation guidesym value     -21.07892641     for aa     -1.233369370         1.763261293       -0.8415290291E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9009516     RMS=    0.7979832534E-02
guidesymcheck> mean and sd:         0.3928830241        0.3078088610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8238269332        1.8238269332       -3.3852154739
guidesymcheck> mean and sd:         0.4060297945        0.3245978738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6277602617        1.8476428453       -3.6630218169
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34632 E=    -120.119556748125     steps=  111 RMS= 0.71664E-02 Markov E=    -120.900951618369     t=     2105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34633 E=    -120.901754533532     steps=   52 RMS= 0.62749E-02 Markov E=    -120.900951618369     t=     2105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34634 E=    -120.908370746584     steps=   80 RMS= 0.72122E-02 Markov E=    -120.901754533532     t=     2105.9
guidesymopt> initial guidesym value for identity orientation=    -20.06644351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68782330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18831929     iterations=    10 aa      1.32846        0.956256        -1.60574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25474370     iterations=    19 aa    -0.910451E-01   -0.420732E-01   -0.248859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25474370     iterations=     9 aa     -2.39355        -2.18346       -0.293739E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35179430     iterations=    11 aa      2.34023        0.825385E-01   -0.987728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59475649     iterations=     9 aa     0.130334        0.879249        0.884662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29053504     iterations=     7 aa    -0.360158E-01    -1.35760         2.25982    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08043539     iterations=    12 aa     0.179025         2.27003       -0.855541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46480671     iterations=    18 aa    -0.553310        -1.84053         1.83717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38208643     iterations=    14 aa     -1.00038         2.29674        0.933396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68782330     iterations=    15 aa     0.880189E-01     1.01578        -1.83566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46480671     iterations=     9 aa     -1.46519        0.652824       -0.736375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10482299     iterations=    22 aa      1.82481        0.605654        -1.82192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18396656     iterations=    11 aa     -1.34134        -2.05704       -0.584509    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07383947     iterations=     9 aa     0.349127E-01     1.73971       -0.508174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46480671     iterations=     9 aa     -1.54889        0.214616       -0.296518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47646578     iterations=     7 aa     -1.86126         1.28374       -0.792816E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50663551     iterations=    14 aa    -0.285633        -1.45474        -2.59637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50152541     iterations=    10 aa      1.26749       -0.868971        -2.40766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37708521     iterations=     9 aa     0.923532       -0.801154        -2.33153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46480671     iterations=     6 aa     -1.45808       -0.614645        0.548574    
guidesymopt> BEST orientation guidesym value     -21.08043539     for aa     0.1790249073         2.270034011       -0.8555408854     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9083707     RMS=    0.7212169582E-02
guidesymcheck> mean and sd:         0.3933338115        0.3169983945 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8738432583        1.8738432583       -3.3819707336
guidesymcheck> mean and sd:         0.4044392145        0.3308770123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5763392811        1.8313537199       -3.6722368542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34635 E=    -120.018383080669     steps=   74 RMS= 0.56063E-02 Markov E=    -120.908370746584     t=     2105.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34636 E=    -120.299360539321     steps=  103 RMS= 0.77316E-02 Markov E=    -120.908370746584     t=     2106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34637 E=    -120.772164136326     steps=   63 RMS= 0.66593E-02 Markov E=    -120.908370746584     t=     2106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34638 E=    -120.157038574444     steps=   89 RMS= 0.67154E-02 Markov E=    -120.908370746584     t=     2106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34639 E=    -120.266493838562     steps=  142 RMS= 0.67031E-02 Markov E=    -120.908370746584     t=     2106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34640 E=    -120.366152565174     steps=   83 RMS= 0.56259E-02 Markov E=    -120.908370746584     t=     2106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34641 E=    -120.228840435785     steps=   50 RMS= 0.70167E-02 Markov E=    -120.908370746584     t=     2106.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34642 E=    -119.740333349564     steps=  100 RMS= 0.74148E-02 Markov E=    -120.908370746584     t=     2106.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34643 E=    -119.473662782430     steps=   98 RMS= 0.70131E-02 Markov E=    -120.908370746584     t=     2106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34644 E=    -120.495636162305     steps=   90 RMS= 0.74999E-02 Markov E=    -120.908370746584     t=     2106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34645 E=    -119.205686113276     steps=   64 RMS= 0.76875E-02 Markov E=    -120.908370746584     t=     2106.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34646 E=    -120.309352358181     steps=   90 RMS= 0.70763E-02 Markov E=    -120.908370746584     t=     2106.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34647 E=    -120.531697619731     steps=   76 RMS= 0.64721E-02 Markov E=    -120.908370746584     t=     2106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34648 E=    -120.909750427342     steps=   71 RMS= 0.76758E-02 Markov E=    -120.908370746584     t=     2106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34649 E=    -119.602370466571     steps=  124 RMS= 0.69158E-02 Markov E=    -120.909750427342     t=     2106.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34650 E=    -120.905360139341     steps=   58 RMS= 0.71626E-02 Markov E=    -120.909750427342     t=     2106.7
guidesymopt> initial guidesym value for identity orientation=    -20.13208555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83922698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21130046     iterations=     8 aa      1.19649        -1.10593         1.30535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58468239     iterations=    19 aa     -2.19848        0.609683        0.247165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04511185     iterations=     8 aa     -1.48467        -1.31694       -0.778515    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95106346     iterations=    20 aa     -2.01496        0.898383        0.527660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53097806     iterations=     9 aa     0.157884E-01   -0.839832         1.80407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21130046     iterations=     8 aa      2.04198       -0.147441         2.23412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18505793     iterations=    26 aa    -0.652143        -1.03460        0.228287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57175547     iterations=    15 aa     -1.93671         1.77345        -1.65339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53097806     iterations=    13 aa     0.246218E-01     2.59446        0.782080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58468239     iterations=    18 aa     -1.49357         1.74593       -0.375234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47189568     iterations=     8 aa     0.401360         1.97389         1.93626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21711153     iterations=    16 aa     0.979605       -0.869795        0.502267    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95106346     iterations=    11 aa      1.12505        0.422063E-01     1.66995    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95106346     iterations=     8 aa     0.853155       -0.523958        0.607088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53097806     iterations=     9 aa    -0.794314        0.135495        -1.54050    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95106346     iterations=    24 aa     -1.02998        -3.16731         1.50572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21711153     iterations=    11 aa      1.75246         1.56546        -1.74628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57175547     iterations=     9 aa      1.29154       -0.632889        -2.16565    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95106346     iterations=    13 aa     0.527290       -0.833909       -0.229654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42419405     iterations=    14 aa     -1.15499       -0.607821         1.66774    
guidesymopt> BEST orientation guidesym value     -20.95106346     for aa     -2.014958315        0.8983830685        0.5276598400     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9053601     RMS=    0.7162561265E-02
guidesymcheck> mean and sd:         0.4188643432        0.3389107233 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7777350476        1.7777350476       -3.3759940393
guidesymcheck> mean and sd:         0.4397136216        0.3683677107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5973948402        1.7852682854       -3.6725847088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34651 E=    -120.254253785548     steps=   71 RMS= 0.77449E-02 Markov E=    -120.905360139341     t=     2106.8
guidesymopt> initial guidesym value for identity orientation=    -20.24169542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70997938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05010986     iterations=     8 aa     -1.91455        -1.86382        0.486706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54945793     iterations=    12 aa      1.16763        0.225639        -1.08854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05639561     iterations=     8 aa     -2.20154         1.50039       -0.335831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99028673     iterations=    13 aa    -0.220335        -1.61521        0.407591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53138321     iterations=     7 aa     -1.92362        -1.27576        0.990998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22189939     iterations=    17 aa    -0.301997         1.52189        0.297562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70997938     iterations=    11 aa     -1.04191       -0.155820         1.60869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53138321     iterations=    10 aa     -1.96396        -1.17580        0.944288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09644894     iterations=    18 aa      3.02078       -0.762364E-04    -1.01069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50587010     iterations=    18 aa    -0.531032       -0.901834        0.638915    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91031486     iterations=    12 aa    -0.117280        -1.06846        -1.45020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32806890     iterations=    11 aa      1.94234        -1.02341       -0.897117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37350418     iterations=     9 aa     -2.90679        -1.37007       -0.619391E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37350418     iterations=    14 aa    -0.518338E-01    0.807380E-01    -1.90287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50587010     iterations=    10 aa     -1.00993         1.11014        -2.65855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99028673     iterations=    14 aa     0.837305         1.28462       -0.283253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50587010     iterations=     6 aa     -1.13032        0.144415        -1.46993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22828738     iterations=     8 aa      1.97586       -0.265248         2.15559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18899753     iterations=    13 aa     0.139403        -2.39936         1.34055    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91031486     iterations=     8 aa     -2.39499       -0.369791         1.10435    
guidesymopt> BEST orientation guidesym value     -20.91031486     for aa     -2.394991496       -0.3697913184         1.104350508     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2542538     RMS=    0.7744941057E-02
guidesymcheck> mean and sd:         0.4161108641        0.2808725019 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4586457882        0.3646684985 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.5834735176        1.6202221240       -3.6280219884
      30        1.7249197276        2.4673829633       -3.4911596128
guidesymcheck> suggest replacing atom       30 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34652 E=     -120.1453462338 steps=   45 RMS= 0.73857E-02                               t=     2106.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34653 E=     -118.8119628589 steps=   83 RMS= 0.72866E-02                               t=     2106.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34654 E=    -118.489764065870     steps=  200 RMS= 0.67900E-02 Markov E=    -120.254253785548     t=     2107.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34655 E=    -120.396651718926     steps=  105 RMS= 0.50474E-02 Markov E=    -120.254253785548     t=     2107.1
guidesymopt> initial guidesym value for identity orientation=    -19.99742476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54399710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88559264     iterations=     8 aa    -0.694727        0.608395        -1.41476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13503014     iterations=    16 aa    -0.961657E-01    0.565065E-01    0.240784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29733291     iterations=     7 aa     -1.01683         1.19509         2.49914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27038013     iterations=    11 aa      2.22765        0.430908       -0.861363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30668965     iterations=     8 aa      1.29142       -0.997259        -1.12846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13503014     iterations=    12 aa     0.169257E-01    0.133355        -2.08803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93237138     iterations=     9 aa     0.689824        -2.67175       -0.360766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24842621     iterations=    18 aa     0.388760         1.24542        -1.39824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01491737     iterations=     8 aa     -2.41319        0.186074        -1.65279    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64598027     iterations=    10 aa    -0.683601         2.08618       -0.420403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54399710     iterations=    15 aa      2.34143        0.822011         1.10116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82798222     iterations=    10 aa     0.572081        -2.30188        0.122463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27038013     iterations=    11 aa    -0.163546        -1.02835        0.842206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48760788     iterations=    12 aa     0.450584         2.64157        -1.43248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54239655     iterations=     9 aa     0.909807        0.506322         1.90447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54399710     iterations=    10 aa     0.981145         1.03396        -2.83293    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64598027     iterations=    15 aa      1.17811        0.511845         2.32553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30196384     iterations=    10 aa     0.155311E-01     2.56597        0.802497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33665019     iterations=     8 aa    -0.421519       -0.944811        0.765900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30196384     iterations=     8 aa    -0.831095        0.375224        -2.03057    
guidesymopt> BEST orientation guidesym value     -20.64598027     for aa      1.178108291        0.5118451651         2.325527883     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3966517     RMS=    0.5047428904E-02
guidesymcheck> mean and sd:         0.4833069065        0.4153271896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8799828490        1.8799828490       -3.6769364673
guidesymcheck> mean and sd:         0.4156707971        0.3013994128 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3839596679        1.4315895662       -3.5013011919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34656 E=    -120.095470699180     steps=  130 RMS= 0.65200E-02 Markov E=    -120.396651718926     t=     2107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34657 E=    -120.217891333090     steps=   94 RMS= 0.68139E-02 Markov E=    -120.396651718926     t=     2107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34658 E=    -119.654223736869     steps=  158 RMS= 0.76058E-02 Markov E=    -120.396651718926     t=     2107.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34659 E=    -119.885362051618     steps=   74 RMS= 0.76475E-02 Markov E=    -120.396651718926     t=     2107.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34660 E=    -119.574046614645     steps=  105 RMS= 0.79311E-02 Markov E=    -120.396651718926     t=     2107.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34661 E=    -119.286520765278     steps=   93 RMS= 0.65148E-02 Markov E=    -120.396651718926     t=     2107.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34662 E=    -120.958090888177     steps=   77 RMS= 0.73190E-02 Markov E=    -120.396651718926     t=     2107.5
guidesymopt> initial guidesym value for identity orientation=    -19.96552205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46667514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16911397     iterations=     8 aa     0.795066E-01    0.152251        -2.89453    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16511028     iterations=    10 aa      2.40920       -0.881088       -0.750307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10644268     iterations=    16 aa     0.742634        -2.01647       -0.920874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44390934     iterations=    15 aa    -0.888610        0.311818        0.791504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35258106     iterations=    29 aa     -1.93840       -0.822021       -0.365093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35258106     iterations=    20 aa     -2.15172         1.12048        -1.31114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24040214     iterations=     7 aa      1.01064        0.251971        0.891823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03904438     iterations=    16 aa      1.92026       -0.632815         1.70112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44390934     iterations=    13 aa      1.52194        -1.62607       -0.595469E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35000018     iterations=    13 aa     -2.55643         1.43774         1.57205    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24040214     iterations=     8 aa     0.890894       -0.483028       -0.461069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04737059     iterations=    13 aa    -0.964967       -0.255527       -0.260742E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71035536     iterations=    10 aa     -1.15220       -0.956270        -2.74784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44390934     iterations=    16 aa      1.43079        -1.70946       -0.120245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38138666     iterations=    10 aa     -1.53571        0.642206E-02   -0.416891E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46667514     iterations=    11 aa     0.886994        0.139564        -1.15455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75305970     iterations=    10 aa     -1.32335       -0.346667       -0.369779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18834503     iterations=    10 aa      2.67905        -1.69805       -0.226043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04737059     iterations=    10 aa    -0.826093       -0.593932        0.640409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10644268     iterations=     8 aa      2.00554       -0.355109        0.373591    
guidesymopt> BEST orientation guidesym value     -20.71035536     for aa     -1.152198437       -0.9562704849        -2.747844985     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9580909     RMS=    0.7318994020E-02
guidesymcheck> mean and sd:         0.4635033650        0.4139065644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.9761770307        1.9761770307       -3.7030466686
guidesymcheck> mean and sd:         0.4250912656        0.3382959117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34663 E=    -119.834428800913     steps=  100 RMS= 0.74263E-02 Markov E=    -120.958090888177     t=     2107.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34664 E=    -120.349781056050     steps=  108 RMS= 0.78916E-02 Markov E=    -120.958090888177     t=     2107.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34665 E=    -121.010034482121     steps=   78 RMS= 0.57435E-02 Markov E=    -120.958090888177     t=     2107.7
guidesymopt> initial guidesym value for identity orientation=    -19.90971714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50853350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66962322     iterations=    13 aa    -0.375168        -1.13609        -1.76922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46469374     iterations=    14 aa      2.32063       -0.967774E-01    0.777326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46469374     iterations=    12 aa    -0.267370        0.943440       -0.980739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31956800     iterations=    11 aa     0.858773        -2.32690         1.29529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78829081     iterations=    11 aa     0.662029        0.123703        -1.85773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51424662     iterations=     7 aa      1.02272        0.734469         2.29352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11926649     iterations=    14 aa    -0.822831E-01   -0.111612         2.73524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11926649     iterations=    18 aa      1.91272         2.45933        0.150760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26106952     iterations=    15 aa     0.213263         2.14748         2.05150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88785859     iterations=    18 aa     0.155719       -0.679731        -1.52013    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46469374     iterations=     9 aa     -1.05698       -0.685349         2.41972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90090646     iterations=     5 aa      2.25174        -1.30884        0.931640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38826254     iterations=    15 aa     -1.19106         2.11453         1.29578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78829081     iterations=    21 aa      2.29468        -1.76351        0.836745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26106952     iterations=     7 aa      1.04572        -1.51851        -1.47329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11926649     iterations=    10 aa    -0.678780E-01    0.762509E-01   -0.818961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46469374     iterations=    14 aa      2.14999       -0.669369        0.507954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38826254     iterations=    13 aa    -0.386167       -0.990752        0.522781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11926649     iterations=    17 aa    -0.102470       -0.262766E-03    0.871597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46469374     iterations=     9 aa     0.319047E-01     1.04860        -1.53908    
guidesymopt> BEST orientation guidesym value     -20.66962322     for aa    -0.3751681227        -1.136088808        -1.769220291     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0100345     RMS=    0.5743527767E-02
guidesymcheck> mean and sd:         0.4762135344        0.4435787420 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.8281737271        1.8281737271       -3.0309034821
      53        2.1123430382        2.1123430382       -3.5298967941
guidesymcheck> suggest replacing atom       53 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34666 E=     -120.2447486847 steps=   97 RMS= 0.58051E-02                               t=     2107.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34667 E=     -120.7387196500 steps=   48 RMS= 0.75608E-02                               t=     2107.9
guidesymcheck> mean and sd:         0.4263753379        0.3234908689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4812670973        1.7324441624       -3.2587843459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34668 E=    -119.852621935178     steps=  100 RMS= 0.61193E-02 Markov E=    -121.010034482121     t=     2107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34669 E=    -121.009477990503     steps=   66 RMS= 0.65102E-02 Markov E=    -121.010034482121     t=     2108.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34670 E=    -121.003156793976     steps=  115 RMS= 0.79438E-02 Markov E=    -121.009477990503     t=     2108.0
guidesymopt> initial guidesym value for identity orientation=    -20.23012479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78850108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71166709     iterations=    13 aa     -1.30309        -1.76215        0.284711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75135422     iterations=    13 aa      1.91908        -1.11257        0.234999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71166709     iterations=    13 aa     0.618574        0.747155        0.361182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13647357     iterations=    10 aa      1.11754       -0.792993        0.948111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27769862     iterations=    14 aa    -0.507686       -0.643065        0.888182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71166709     iterations=    16 aa      1.07534       -0.336752        -1.79638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75135422     iterations=    11 aa    -0.310549        0.921306       -0.939432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76691928     iterations=    10 aa     0.887357         1.95404        0.409272    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75135422     iterations=    11 aa     0.156999         1.07734        -1.79258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20571711     iterations=     8 aa     -1.01947        0.126161       -0.801926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20778859     iterations=    14 aa      2.34692        0.181531       -0.120420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75135422     iterations=     9 aa    -0.338641        0.906091       -0.879591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49727472     iterations=    14 aa     -3.14129        0.408456        0.234742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04663308     iterations=     9 aa     0.181519         1.63955        0.638034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72596399     iterations=    10 aa    -0.120265       -0.936674        0.826109    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78850108     iterations=    32 aa      1.08145       -0.117784         1.40217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71166709     iterations=    19 aa     -2.20110       -0.392602       -0.567730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76691928     iterations=    11 aa    -0.345977         2.29396         1.03811    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78850108     iterations=     9 aa     -1.63043         1.41243        0.191253    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71166709     iterations=    12 aa      1.02974       -0.768388        -2.38112    
guidesymopt> BEST orientation guidesym value     -20.78850108     for aa     -1.630426019         1.412432958        0.1912532749     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0031568     RMS=    0.7943773604E-02
guidesymcheck> mean and sd:         0.4508140870        0.3419468003 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7970986740        1.7970986740       -3.7324245864
guidesymcheck> mean and sd:         0.5362052392        0.5317398902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.8791801069        3.0737661697       -3.7258345930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34671 E=    -121.091313027348     steps=   92 RMS= 0.70576E-02 Markov E=    -121.003156793976     t=     2108.1
guidesymopt> initial guidesym value for identity orientation=    -20.32376349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82664442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15793511     iterations=     6 aa     0.294591        0.510452         1.88137    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87651220     iterations=    25 aa     -2.08408        0.698442        0.648176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82664442     iterations=     6 aa     0.885608        0.404509       -0.466944    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87651220     iterations=    11 aa     0.656996E-01    -1.07812        -1.14048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82097399     iterations=    10 aa     -2.14272         1.75181         1.32212    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87651220     iterations=    18 aa     0.468652       -0.908979       -0.388209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82664442     iterations=    19 aa     0.991041       -0.916776        -2.55489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82664442     iterations=    13 aa    -0.747609E-01     1.11297         1.74183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35393128     iterations=     9 aa     -1.52885       -0.459266         2.43963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82097399     iterations=    15 aa     0.469862       -0.962380         1.94136    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93555831     iterations=    12 aa      2.31650         1.07936         1.16738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15532618     iterations=    10 aa     -2.57269        0.869652E-01    -1.86016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63419294     iterations=    14 aa    -0.887221        -3.16888       -0.438984E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87651220     iterations=    10 aa      2.48649         1.46507        -1.58626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31294744     iterations=    14 aa     0.370203        -1.04995         2.69086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48169965     iterations=     7 aa     0.333826        -1.54172        0.242911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87651220     iterations=    10 aa      1.20183        0.258225         1.96238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86689360     iterations=    23 aa     0.365646        -1.16220         1.86391    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93555831     iterations=    15 aa    -0.199574        -2.40449       -0.932411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86689360     iterations=    15 aa     0.402584E-01    -1.12559         1.39174    
guidesymopt> BEST orientation guidesym value     -20.93555831     for aa      2.316500449         1.079359141         1.167376091     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0913130     RMS=    0.7057575373E-02
guidesymcheck> mean and sd:         0.4562842961        0.3384909477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5732867344        1.5732867344       -3.4998399978
guidesymcheck> mean and sd:         0.4522251090        0.3238121900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6672844854        2.7885001278       -3.6672200601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34672 E=    -121.462349236390     steps=   84 RMS= 0.66103E-02 Markov E=    -121.091313027348     t=     2108.2
guidesymopt> initial guidesym value for identity orientation=    -20.09409544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88795614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88795614     iterations=    17 aa      1.03014       -0.943623        -2.49801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25769864     iterations=    11 aa     -1.12510        0.907068       -0.844444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79003684     iterations=     9 aa     0.736790         1.06355        -2.76667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23034696     iterations=    11 aa    -0.555829        0.168621         1.72296    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88795614     iterations=    18 aa     0.900143        0.468133       -0.346774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86261991     iterations=    10 aa    -0.475204       -0.839614        0.295288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29494679     iterations=     7 aa      1.67996        -1.60327         1.36643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25769864     iterations=     6 aa      1.75777        0.148199        0.368380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81424203     iterations=    12 aa     -1.59978         2.08819         1.14388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50679991     iterations=    10 aa     -2.69462        -1.85777        0.175039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28445519     iterations=     8 aa     0.745139        0.475870        -1.93429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10112204     iterations=    11 aa      1.21407         2.19106       -0.594703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28445519     iterations=     8 aa      1.01851        -2.20990        0.380182    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81431471     iterations=    23 aa     0.312346         1.31197        -2.22202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29494679     iterations=     9 aa      1.13453        0.544658        -1.37622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18893259     iterations=     9 aa     0.914010         1.70603        0.883260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50679991     iterations=    13 aa    -0.282207E-01   -0.171192        0.277296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86261991     iterations=    10 aa     0.942489       -0.975353         2.58131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50679991     iterations=    11 aa    -0.428608         2.95260        0.111691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29494679     iterations=    10 aa    -0.709870        -1.86573       -0.296423E-01
guidesymopt> BEST orientation guidesym value     -20.88795614     for aa     0.9001430127        0.4681327186       -0.3467739712     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4623492     RMS=    0.6610333514E-02
guidesymcheck> mean and sd:         0.5116877180        0.4456002302 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.8537610671        1.8537610671       -3.3159506155
      53        1.9055398040        1.9055398040       -3.7052798292
guidesymcheck> suggest replacing atom       53 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34673 E=     -120.6528702244 steps=  119 RMS= 0.79246E-02                               t=     2108.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34674 E=     -119.6724107507 steps=   58 RMS= 0.73298E-02                               t=     2108.3
guidesymcheck> mean and sd:         0.4753688293        0.3817963068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0918820518        2.1219664653       -3.6073747019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34675 E=    -119.656229846550     steps=  116 RMS= 0.53480E-02 Markov E=    -121.462349236390     t=     2108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34676 E=    -120.426470056458     steps=   99 RMS= 0.67299E-02 Markov E=    -121.462349236390     t=     2108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34677 E=    -121.278002178503     steps=  105 RMS= 0.68989E-02 Markov E=    -121.462349236390     t=     2108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34678 E=    -121.063734442226     steps=   71 RMS= 0.72765E-02 Markov E=    -121.462349236390     t=     2108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34679 E=    -119.805543338241     steps=   86 RMS= 0.45525E-02 Markov E=    -121.462349236390     t=     2108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34680 E=    -120.663007216902     steps=   81 RMS= 0.67492E-02 Markov E=    -121.462349236390     t=     2108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34681 E=    -120.831218554480     steps=   66 RMS= 0.70253E-02 Markov E=    -121.462349236390     t=     2108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34682 E=    -119.941235831401     steps=  100 RMS= 0.79911E-02 Markov E=    -121.462349236390     t=     2108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34683 E=    -120.338780103322     steps=  147 RMS= 0.68079E-02 Markov E=    -121.462349236390     t=     2108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34684 E=    -121.523674182630     steps=   61 RMS= 0.62764E-02 Markov E=    -121.462349236390     t=     2108.9
guidesymopt> initial guidesym value for identity orientation=    -20.14587218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91968177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47029496     iterations=     9 aa    -0.726534E-01   -0.144353       -0.418680    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82884056     iterations=     8 aa    -0.393039       -0.882372        0.511094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82884056     iterations=    14 aa    -0.100455        -1.00448         1.09672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47029496     iterations=    10 aa    -0.126816       -0.113158        -1.16888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47029496     iterations=    11 aa     -3.15897        0.174970        0.249194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12585077     iterations=     8 aa     0.226909E-01     2.41805         1.34084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68793819     iterations=    10 aa     0.956180       -0.185699        0.814245    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91968177     iterations=    13 aa      1.15253        -2.30883         1.38303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38102130     iterations=    25 aa     0.769513        -1.42000        0.850639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35493029     iterations=    24 aa     -2.48785       -0.122290       -0.953564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51486135     iterations=     7 aa    -0.516542        -1.83648         1.89096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82884056     iterations=     7 aa      2.36642       -0.118061E-01   -0.942779    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91968177     iterations=    12 aa    -0.331085        -2.23862        0.836410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58594284     iterations=    13 aa     -2.23138        -1.30819         1.55501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78039896     iterations=    12 aa      2.51718       -0.982403        -1.20439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84878405     iterations=    11 aa    -0.516908E-01     1.05847        -1.71259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09776902     iterations=    14 aa     -1.56054         2.36055       -0.641505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84878405     iterations=    18 aa    -0.552771        0.760171       -0.651714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47029496     iterations=     9 aa    -0.667697E-01   -0.146726       -0.340391    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91968177     iterations=    11 aa     0.625575        0.796201        0.399235    
guidesymopt> BEST orientation guidesym value     -20.91968177     for aa     0.6255754589        0.7962013820        0.3992352210     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5236742     RMS=    0.6276417887E-02
guidesymcheck> mean and sd:         0.4854822206        0.4046471126 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4653013341        0.3677089101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0747572428        2.1521453787       -3.7086342409
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34685 E=    -121.180743952538     steps=   65 RMS= 0.70270E-02 Markov E=    -121.523674182630     t=     2108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34686 E=    -121.221753637387     steps=   58 RMS= 0.60002E-02 Markov E=    -121.523674182630     t=     2109.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34687 E=    -120.193884429734     steps=   77 RMS= 0.76520E-02 Markov E=    -121.523674182630     t=     2109.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34688 E=    -121.440464277475     steps=   66 RMS= 0.67062E-02 Markov E=    -121.523674182630     t=     2109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34689 E=    -119.762876079717     steps=   81 RMS= 0.69142E-02 Markov E=    -121.523674182630     t=     2109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34690 E=    -120.723159245994     steps=  105 RMS= 0.78514E-02 Markov E=    -121.523674182630     t=     2109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34691 E=    -120.971966394581     steps=   70 RMS= 0.56251E-02 Markov E=    -121.523674182630     t=     2109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34692 E=    -120.401883940245     steps=   58 RMS= 0.73069E-02 Markov E=    -121.523674182630     t=     2109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34693 E=    -119.329779620845     steps=   89 RMS= 0.75508E-02 Markov E=    -121.523674182630     t=     2109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34694 E=    -119.844868992558     steps=  113 RMS= 0.64952E-02 Markov E=    -121.523674182630     t=     2109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34695 E=    -120.850097813078     steps=   68 RMS= 0.53519E-02 Markov E=    -121.523674182630     t=     2109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34696 E=    -121.258331194243     steps=   77 RMS= 0.42891E-02 Markov E=    -121.523674182630     t=     2109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34697 E=    -120.463628519060     steps=   78 RMS= 0.63593E-02 Markov E=    -121.523674182630     t=     2109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34698 E=    -121.523796091677     steps=  105 RMS= 0.72545E-02 Markov E=    -121.523674182630     t=     2109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34699 E=    -120.999902032086     steps=  127 RMS= 0.54010E-02 Markov E=    -121.523796091677     t=     2109.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34700 E=    -121.478698045579     steps=   66 RMS= 0.56802E-02 Markov E=    -121.523796091677     t=     2109.6
guidesymopt> initial guidesym value for identity orientation=    -20.18911893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94922969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01093099     iterations=    11 aa      2.72257        -1.45058        0.542025    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76997784     iterations=    11 aa    -0.650139        -1.19335        -2.57631    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99247103     iterations=    12 aa      1.01274       -0.947245        -2.56417    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18142136     iterations=    12 aa      2.10800         1.48650       -0.889697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40597021     iterations=     8 aa     -2.46941        0.635303        -1.65202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76997784     iterations=     9 aa     -2.22277        -1.00040         1.10660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76997784     iterations=    13 aa     -2.28731       -0.523594        0.924620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52368949     iterations=    10 aa    -0.722257E-01    -2.09284         2.17776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94922969     iterations=    12 aa     0.428025         2.21568        0.482279    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36112015     iterations=    11 aa    -0.527375        -1.53656       -0.720801    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99247103     iterations=     9 aa     -2.29592        0.377020       -0.939949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94922969     iterations=    25 aa    -0.256256       -0.912257        0.662598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76997784     iterations=    14 aa     0.728198         2.43427        -1.25416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23449183     iterations=    11 aa     0.433737        0.480721        -2.20864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13127960     iterations=    12 aa      2.19286       -0.718573         1.52301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66483794     iterations=    11 aa      1.33719         2.01162        -1.40272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51500229     iterations=    10 aa     -2.09782         2.21433        0.210981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26652489     iterations=    11 aa      1.73088        -1.42645        -1.46412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92634158     iterations=     6 aa    -0.960243        0.704316E-01     1.07945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76997784     iterations=     9 aa     -2.22910        0.228101        0.588561    
guidesymopt> BEST orientation guidesym value     -20.99247103     for aa      1.012737617       -0.9472452324        -2.564171488     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4786980     RMS=    0.5680198967E-02
guidesymcheck> mean and sd:         0.4676360602        0.4038590116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9657970322        1.9657970322       -3.7448640010
guidesymcheck> mean and sd:         0.4634005061        0.3904287355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.1270650371        2.2328721269       -3.7100835210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34701 E=    -121.477728833287     steps=   57 RMS= 0.79600E-02 Markov E=    -121.478698045579     t=     2109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34702 E=    -121.261884646243     steps=   85 RMS= 0.65601E-02 Markov E=    -121.477728833287     t=     2109.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34703 E=    -118.233782411259     steps=  112 RMS= 0.75743E-02 Markov E=    -121.477728833287     t=     2109.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34704 E=    -121.625364870717     steps=   94 RMS= 0.79523E-02 Markov E=    -121.477728833287     t=     2109.9
guidesymopt> initial guidesym value for identity orientation=    -20.15485078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88194391    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88194391     iterations=    13 aa     -1.03768         1.13712         2.81327    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88194391     iterations=    14 aa    -0.557519         1.19581         2.32783    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88194391     iterations=    16 aa     -1.34938        -1.67246        0.221264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76549004     iterations=    11 aa      1.05580       -0.957509         2.71136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82129896     iterations=    11 aa      2.28804        0.650988        0.945196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12790813     iterations=    14 aa      1.92063       -0.774676        -1.11096    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88194391     iterations=    11 aa     -2.26555        0.777745E-01   -0.832898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62990620     iterations=    14 aa     -1.74217         1.36854       -0.343570E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94970934     iterations=     8 aa      1.88852       -0.438618        0.820044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62990620     iterations=    17 aa    -0.295078        -1.12999        -2.17213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40754896     iterations=     8 aa     -1.50511        -2.91510        0.415861E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88194391     iterations=    12 aa     0.882483        -2.34458         1.29031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82129896     iterations=     8 aa      1.72790         2.12897         1.39924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82129896     iterations=    14 aa      1.17062         2.73832         1.49049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40754896     iterations=    11 aa     0.181270       -0.894970E-01     2.81194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36317945     iterations=    12 aa      1.96050       -0.506792         2.03589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36317945     iterations=     8 aa     0.379861        -1.52105        0.487026    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88194391     iterations=    20 aa     -1.11585        -1.85545        0.380143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62990620     iterations=    20 aa     -2.10974        0.738092        0.328035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40754896     iterations=     9 aa    -0.208017        0.494753E-01    -3.00731    
guidesymopt> BEST orientation guidesym value     -20.88194391     for aa     -1.115852346        -1.855452034        0.3801430139     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6253649     RMS=    0.7952267061E-02
guidesymcheck> mean and sd:         0.4570481779        0.3745813754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.9703731306        1.9703731306       -3.7313785205
guidesymcheck> mean and sd:         0.4840382579        0.4216584132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7986936213        3.0885819145       -3.8316271387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34705 E=    -121.524820726413     steps=   88 RMS= 0.75539E-02 Markov E=    -121.625364870717     t=     2110.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34706 E=    -121.783250976956     steps=  113 RMS= 0.68700E-02 Markov E=    -121.625364870717     t=     2110.1
guidesymopt> initial guidesym value for identity orientation=    -20.08343800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76939282    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14473481     iterations=    11 aa     0.229844         1.12221        -1.10182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69292884     iterations=    10 aa     -1.02992       -0.414365         2.02892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47065775     iterations=     9 aa     0.667688        -1.84950        -1.88905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17078797     iterations=    27 aa    -0.300342       -0.259040         3.22633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70188851     iterations=    15 aa    -0.896806        -2.04664        0.471698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61965352     iterations=    15 aa     0.990372        0.184708         1.81168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08923074     iterations=    13 aa     -1.76020       -0.418749         1.00494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17078797     iterations=    16 aa    -0.963663        -2.83165       -0.305896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70188851     iterations=    14 aa     0.826387        -1.39241        -3.09552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08923074     iterations=     9 aa     -1.76342       -0.236494        0.862278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45922849     iterations=    13 aa    -0.790050         2.13940       -0.662300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17078797     iterations=    16 aa     0.253181        0.249980        -2.87698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61965352     iterations=    12 aa     0.679705       -0.535256        0.232713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20684019     iterations=    16 aa     -1.10192        0.135965       -0.967678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20684019     iterations=    12 aa    -0.314446         2.46642         1.39985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47065775     iterations=     9 aa     -1.30042        -1.03144        0.959224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61965352     iterations=    15 aa     -1.23138         1.92878       -0.221062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52301380     iterations=     9 aa    -0.491998         1.98294       -0.557072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52301380     iterations=    11 aa     0.219348        -1.16608       -0.876563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61965352     iterations=    12 aa    -0.256461       -0.994208        -1.91391    
guidesymopt> BEST orientation guidesym value     -20.76939282     for aa     -2.144431763         1.722959767         1.313451208     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.7832510     RMS=    0.6870049616E-02
guidesymcheck> mean and sd:         0.5059309798        0.4298015113 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.9342011346        1.9342011346       -3.8040186765
      37        2.0240505602        2.0240505602       -3.5116990725
guidesymcheck> suggest replacing atom       37 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34707 E=     -120.2797032538 steps=   53 RMS= 0.62081E-02                               t=     2110.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34708 E=     -120.2309438621 steps=   94 RMS= 0.63912E-02                               t=     2110.2
guidesymcheck> mean and sd:         0.4940750501        0.4208694507 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34709 E=    -120.050829514327     steps=   70 RMS= 0.60489E-02 Markov E=    -121.783250976956     t=     2110.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34710 E=    -120.208922025209     steps=   71 RMS= 0.74422E-02 Markov E=    -121.783250976956     t=     2110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34711 E=    -119.647339749628     steps=  144 RMS= 0.67531E-02 Markov E=    -121.783250976956     t=     2110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34712 E=    -120.148970506607     steps=   85 RMS= 0.68116E-02 Markov E=    -121.783250976956     t=     2110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34713 E=    -121.390033816793     steps=   66 RMS= 0.59248E-02 Markov E=    -121.783250976956     t=     2110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34714 E=    -119.675320026417     steps=   78 RMS= 0.74632E-02 Markov E=    -121.783250976956     t=     2110.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34715 E=    -120.176673797803     steps=  104 RMS= 0.73079E-02 Markov E=    -121.783250976956     t=     2110.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34716 E=    -121.783472569792     steps=   66 RMS= 0.65093E-02 Markov E=    -121.783250976956     t=     2110.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34717 E=    -121.783356801243     steps=   58 RMS= 0.78834E-02 Markov E=    -121.783472569792     t=     2110.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34718 E=    -119.114399502314     steps=   66 RMS= 0.71288E-02 Markov E=    -121.783356801243     t=     2110.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34719 E=    -120.362369949311     steps=   60 RMS= 0.59337E-02 Markov E=    -121.783356801243     t=     2110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34720 E=    -120.040004194907     steps=   82 RMS= 0.67298E-02 Markov E=    -121.783356801243     t=     2110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34721 E=    -120.275670379138     steps=  113 RMS= 0.69502E-02 Markov E=    -121.783356801243     t=     2110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34722 E=    -120.064764058428     steps=   67 RMS= 0.76290E-02 Markov E=    -121.783356801243     t=     2110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34723 E=    -120.722882223759     steps=   63 RMS= 0.41857E-02 Markov E=    -121.783356801243     t=     2110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34724 E=    -121.783384976812     steps=   52 RMS= 0.75156E-02 Markov E=    -121.783356801243     t=     2110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34725 E=    -119.858020547269     steps=   97 RMS= 0.67810E-02 Markov E=    -121.783384976812     t=     2111.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34726 E=    -120.432434590217     steps=   83 RMS= 0.58278E-02 Markov E=    -121.783384976812     t=     2111.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34727 E=    -120.238447039840     steps=   98 RMS= 0.57626E-02 Markov E=    -121.783384976812     t=     2111.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34728 E=    -119.307052362668     steps=   85 RMS= 0.60911E-02 Markov E=    -121.783384976812     t=     2111.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34729 E=    -120.705911702339     steps=   48 RMS= 0.69313E-02 Markov E=    -121.783384976812     t=     2111.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34730 E=    -121.135610334177     steps=   61 RMS= 0.51780E-02 Markov E=    -121.783384976812     t=     2111.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34731 E=    -121.784169350487     steps=   52 RMS= 0.48705E-02 Markov E=    -121.783384976812     t=     2111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34732 E=    -120.046455216352     steps=  110 RMS= 0.77711E-02 Markov E=    -121.784169350487     t=     2111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34733 E=    -119.093514955468     steps=  109 RMS= 0.79751E-02 Markov E=    -121.784169350487     t=     2111.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34734 E=    -121.784097076321     steps=   59 RMS= 0.52763E-02 Markov E=    -121.784169350487     t=     2111.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34735 E=    -120.883988427794     steps=  140 RMS= 0.70694E-02 Markov E=    -121.784097076321     t=     2111.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34736 E=    -120.350242198814     steps=   72 RMS= 0.79442E-02 Markov E=    -121.784097076321     t=     2111.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34737 E=    -120.057247168267     steps=  120 RMS= 0.77799E-02 Markov E=    -121.784097076321     t=     2111.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34738 E=    -119.830117424785     steps=  107 RMS= 0.79220E-02 Markov E=    -121.784097076321     t=     2111.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34739 E=    -121.701748032925     steps=  126 RMS= 0.66747E-02 Markov E=    -121.784097076321     t=     2111.8
guidesymopt> initial guidesym value for identity orientation=    -20.19338675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31045022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18792273     iterations=    14 aa    -0.528754         2.40619        -1.26874    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31045022     iterations=     9 aa     0.106498       -0.987820E-01     2.46224    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31045022     iterations=    11 aa     0.115125E-01   -0.115569         1.01699    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81125482     iterations=    16 aa    -0.925719       -0.376990       -0.948791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13876688     iterations=     7 aa    -0.265889       -0.169857E-01     1.91866    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81125482     iterations=    15 aa    -0.326344       -0.918480        0.602015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53323765     iterations=    11 aa     0.179879        -2.24048         2.30568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69038187     iterations=    17 aa     -2.38750        0.455210       -0.963043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06994021     iterations=    10 aa     -1.12627         2.72625       -0.228467    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81125482     iterations=    10 aa    -0.539905E-02    -1.02746         1.21669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69038187     iterations=    27 aa     0.958699        0.136823        -1.12665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71955420     iterations=    20 aa    -0.393584        -2.46223       -0.989300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60548095     iterations=    18 aa     0.826870E-01     2.43926        -1.04217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00745496     iterations=    10 aa     -2.91986       -0.518994       -0.839569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53323765     iterations=    13 aa     -1.54398        0.274469E-02   -0.431163E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10079373     iterations=    16 aa    -0.431477        0.516364        -1.53219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69038187     iterations=    17 aa     -2.36269        0.473353E-01   -0.808150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58670370     iterations=     7 aa     0.841481        -2.01956       -0.684361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71045015     iterations=    22 aa     -2.05493        0.522849        0.782323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71955420     iterations=    11 aa    -0.919441        0.125125         1.09581    
guidesymopt> BEST orientation guidesym value     -20.81125482     for aa    -0.9257188324       -0.3769901273       -0.9487914141     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7017480     RMS=    0.6674698889E-02
guidesymcheck> mean and sd:         0.4612106737        0.3060002528 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4723611137        0.3521649086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8533439614        2.6463369546       -3.6503019165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34740 E=    -121.096765714496     steps=   84 RMS= 0.58471E-02 Markov E=    -121.701748032925     t=     2111.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34741 E=    -121.783028190708     steps=   82 RMS= 0.57537E-02 Markov E=    -121.701748032925     t=     2111.9
guidesymopt> initial guidesym value for identity orientation=    -20.29006188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80062184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14405396     iterations=     9 aa    -0.126310        0.824183        -2.55889    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86021453     iterations=     8 aa    -0.314045E-01     2.29765        0.790145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32091923     iterations=    30 aa    -0.487512E-01   -0.387794E-02   -0.309517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12992550     iterations=    11 aa     -1.59621        -1.11903         1.19715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19751962     iterations=    12 aa     -1.47086        0.974278         1.50219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32091923     iterations=    14 aa    -0.911240E-01    -3.15207       -0.741736E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57584505     iterations=     9 aa    -0.542001        0.935781       -0.816685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19751962     iterations=    15 aa      1.72874       -0.798055         1.67667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23497555     iterations=     7 aa     0.229645        0.630885         2.41268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21681029     iterations=    12 aa     0.762213       -0.807466        -1.17633    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86021453     iterations=    14 aa     0.948355       -0.994990         2.61790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28311857     iterations=     6 aa     0.297189        -1.40789         2.45731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14405396     iterations=    12 aa    -0.609000        0.760400E-01   -0.773102E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14405396     iterations=     9 aa    -0.130435       -0.907158         2.88813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67398219     iterations=     9 aa    -0.829081        0.211282        0.650702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59432129     iterations=     6 aa    -0.853761         1.60914        -1.68920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11924008     iterations=    10 aa      1.67072       -0.928538        0.905653    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86021453     iterations=    14 aa    -0.396850       -0.890457        0.526453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81523276     iterations=    12 aa     0.437718         2.21450        -1.05613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21681029     iterations=     9 aa     0.687205       -0.906357        -1.36816    
guidesymopt> BEST orientation guidesym value     -20.86021453     for aa    -0.3968502761       -0.8904572504        0.5264534474     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7830282     RMS=    0.5753676103E-02
guidesymcheck> mean and sd:         0.4717360176        0.3361813095 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5143036285        1.5143036285       -3.9070531499
guidesymcheck> mean and sd:         0.4833963657        0.3664741492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7213274453        2.5820222646       -3.7964392944
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34742 E=    -120.517904847860     steps=   67 RMS= 0.66593E-02 Markov E=    -121.783028190708     t=     2112.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34743 E=    -120.399476925111     steps=   77 RMS= 0.59390E-02 Markov E=    -121.783028190708     t=     2112.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34744 E=    -120.646506032491     steps=   96 RMS= 0.62302E-02 Markov E=    -121.783028190708     t=     2112.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34745 E=    -120.884182191752     steps=   60 RMS= 0.68958E-02 Markov E=    -121.783028190708     t=     2112.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34746 E=    -121.400218971496     steps=   77 RMS= 0.65520E-02 Markov E=    -121.783028190708     t=     2112.1
guidesymopt> initial guidesym value for identity orientation=    -20.34342257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38664387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38664387     iterations=    22 aa    -0.128273       -0.114497E-01    -2.57819    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50874660     iterations=    18 aa     0.800183        -1.74835        -1.68512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17612027     iterations=     8 aa      1.60478       -0.254559        0.103911    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82769394     iterations=     8 aa      1.17982         1.85510        0.215743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71313778     iterations=    13 aa    -0.521864        -2.26084        0.564774    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82769394     iterations=    12 aa      2.25887        0.362570       -0.716512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78529056     iterations=    14 aa     0.580122       -0.908699       -0.267805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38664387     iterations=    12 aa     0.169948E-01   -0.966110E-01    0.730492    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82769394     iterations=    15 aa      1.63670         1.45788       -0.958440E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78529056     iterations=    10 aa     0.450810E-01    -1.15284        -1.21429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78529056     iterations=    12 aa     -2.23557        0.247875E-01    0.994335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50874660     iterations=     8 aa     -1.28552         1.00268        -1.04160    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91363679     iterations=    11 aa      2.25862         1.24076         1.22406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96362687     iterations=    10 aa      1.86122         1.32158        -1.30642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62622222     iterations=     7 aa    -0.318256         1.25295         2.11957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50874660     iterations=    13 aa     -1.45862       -0.559610        0.579709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78529056     iterations=    13 aa     0.307539         2.21924        -1.00649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78529056     iterations=    19 aa     -2.28999       -0.507448         1.22704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50874660     iterations=    12 aa     -1.19237         1.16554        -1.21056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26422516     iterations=    18 aa      2.45194        0.250468         1.42636    
guidesymopt> BEST orientation guidesym value     -20.91363679     for aa      2.258622362         1.240757663         1.224058574     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4002190     RMS=    0.6551979986E-02
guidesymcheck> mean and sd:         0.4480418504        0.3421804486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6093437946        1.6093437946       -3.8321924473
guidesymcheck> mean and sd:         0.4469989771        0.3579706397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6637978403        2.5336088231       -3.4524083518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34747 E=    -121.326239120938     steps=  133 RMS= 0.66017E-02 Markov E=    -121.400218971496     t=     2112.3
guidesymopt> initial guidesym value for identity orientation=    -20.34980342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36144994    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81052694     iterations=    13 aa     0.556470        -2.42598        0.969494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33111159     iterations=     8 aa     0.313040        -1.81523        -1.81746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56577387     iterations=     9 aa     0.823314        -2.36938         1.34033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10232599     iterations=    11 aa     0.132971       -0.572868        -2.80087    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91999660     iterations=    10 aa     0.705427        -2.16313       -0.574591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23312240     iterations=     8 aa     -1.04706        -1.09497        0.161911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56577387     iterations=    14 aa     -1.83931        -1.05977       -0.142104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33111159     iterations=    13 aa     -1.64518       -0.217324        0.527456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33111159     iterations=     7 aa     -1.44351        0.803869       -0.450300    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91999660     iterations=    17 aa      1.77977         2.22903         1.42768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36144994     iterations=    12 aa     -3.16159       -0.152992       -0.508086E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29472104     iterations=    12 aa     0.329674         2.36306         1.19527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25156562     iterations=     9 aa     -1.06848         1.28683         1.13234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25156562     iterations=    10 aa     0.207174E-01     1.55416        0.353095E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81052694     iterations=    18 aa     -1.16621         3.00915        -1.36332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81052694     iterations=     9 aa     0.580173        0.653132        0.662483E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14611061     iterations=     7 aa     -1.75602        -1.34761        0.999689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71185534     iterations=     9 aa     -2.29928       -0.823958         1.38735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76427477     iterations=     9 aa    -0.877686E-01    -1.00842         1.24734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81052694     iterations=    13 aa     0.422105        -2.42874        0.924998    
guidesymopt> BEST orientation guidesym value     -20.91999660     for aa     0.7054269720        -2.163129262       -0.5745910430     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3262391     RMS=    0.6601715836E-02
guidesymcheck> mean and sd:         0.4516107367        0.3526570807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5837052567        1.5837052567       -3.4156951243
guidesymcheck> mean and sd:         0.4872688058        0.4293283945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.8638547240        2.5660839521       -3.4461212649
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34748 E=    -119.956950156082     steps=   72 RMS= 0.60929E-02 Markov E=    -121.326239120938     t=     2112.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34749 E=    -120.578337611829     steps=  153 RMS= 0.59428E-02 Markov E=    -121.326239120938     t=     2112.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34750 E=    -120.509899469066     steps=   79 RMS= 0.71072E-02 Markov E=    -121.326239120938     t=     2112.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34751 E=    -119.830881102236     steps=  136 RMS= 0.60962E-02 Markov E=    -121.326239120938     t=     2112.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34752 E=    -121.293428740983     steps=  110 RMS= 0.71178E-02 Markov E=    -121.326239120938     t=     2112.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34753 E=    -119.399873030689     steps=   75 RMS= 0.63053E-02 Markov E=    -121.326239120938     t=     2112.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34754 E=    -120.700822952529     steps=   61 RMS= 0.55096E-02 Markov E=    -121.326239120938     t=     2112.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34755 E=    -121.302914273738     steps=   69 RMS= 0.72408E-02 Markov E=    -121.326239120938     t=     2112.7
guidesymopt> initial guidesym value for identity orientation=    -20.22507223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33699751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28904909     iterations=    14 aa     -1.49995        -1.00898        -1.37447    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61344939     iterations=    24 aa     -1.43828        -1.57623        0.194591    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74166834     iterations=    18 aa     0.893930        0.226190        -1.02487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98553995     iterations=    10 aa     -1.66820       -0.355895        -2.50793    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77662150     iterations=    16 aa    -0.735061        0.515584        0.252532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69642802     iterations=    14 aa      2.36699       -0.749281        -1.09555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60239932     iterations=    18 aa    -0.791723         1.89462       -0.292761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28904909     iterations=    12 aa     -1.33763         1.10121         1.46456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69642802     iterations=    26 aa      2.31433       -0.295920         3.64050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99610991     iterations=    17 aa      1.68253        0.351697       -0.573754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69642802     iterations=     9 aa      1.02868         1.98510        0.354754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60239932     iterations=     9 aa      1.33879        0.379498         2.12684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74166834     iterations=    12 aa     -2.14733       -0.833058       -0.448815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69642802     iterations=    16 aa      2.17584        -1.55365        -1.31806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46294929     iterations=    27 aa      1.14267       -0.897477         2.57440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60239932     iterations=    15 aa    -0.635499        -1.18282        -1.97253    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77662150     iterations=    11 aa     0.477428         1.05441        -2.28682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99610991     iterations=    10 aa      1.69902        -1.08305        -1.64429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74166834     iterations=    12 aa     0.788653        0.417466       -0.580360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14616585     iterations=     8 aa    -0.600989         2.66122       -0.135930    
guidesymopt> BEST orientation guidesym value     -20.77662150     for aa     0.4774284800         1.054407401        -2.286821647     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3029143     RMS=    0.7240799466E-02
guidesymcheck> mean and sd:         0.5070579479        0.4531171756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.1840857250        2.1840857250       -3.3747679268
guidesymcheck> mean and sd:         0.4479466244        0.3479731983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34756 E=    -119.584797229737     steps=  131 RMS= 0.79493E-02 Markov E=    -121.302914273738     t=     2112.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34757 E=    -120.858371312729     steps=   85 RMS= 0.55597E-02 Markov E=    -121.302914273738     t=     2112.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34758 E=    -119.154114530046     steps=   86 RMS= 0.71120E-02 Markov E=    -121.302914273738     t=     2113.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34759 E=    -121.282178315988     steps=   65 RMS= 0.74184E-02 Markov E=    -121.302914273738     t=     2113.0
guidesymopt> initial guidesym value for identity orientation=    -20.27808415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69780375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68832908     iterations=    12 aa     -2.39182         1.08152        -1.08560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97262553     iterations=    20 aa      1.42039        0.194957E-02     2.29306    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90643425     iterations=    13 aa    -0.993703       -0.561172E-01     1.46815    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19953420     iterations=    12 aa     0.832901E-01     1.57334       -0.109888    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90643425     iterations=     7 aa    -0.784193        0.454300        0.393965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46353418     iterations=     9 aa     -1.21303         1.18066        -1.25007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69780375     iterations=    15 aa      1.19115         1.76487       -0.244918E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16784129     iterations=     6 aa      1.80810        0.992079        0.160586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19953420     iterations=     7 aa    -0.947895        -1.35573       -0.974626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53952785     iterations=    10 aa     -2.30177       -0.896287         1.50739    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90643425     iterations=    13 aa      1.70906        -1.45097        0.354113E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90643425     iterations=    16 aa      2.33205       -0.182785        0.691289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69780375     iterations=    10 aa    -0.782627       -0.663737       -0.537180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28866114     iterations=     8 aa     0.655281        -1.39812         2.38561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55105126     iterations=    21 aa     0.787279        0.659777        0.878171E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18614571     iterations=    16 aa    -0.578598        -2.08255       -0.748258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30973729     iterations=    10 aa      1.11859        -1.01219       -0.493078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68832908     iterations=    16 aa    -0.589276        -2.29642        0.552451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95725247     iterations=     8 aa     0.314223E-01    -1.18776       -0.102759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04508876     iterations=    19 aa     -1.74607        -1.56681       -0.689766    
guidesymopt> BEST orientation guidesym value     -20.90643425     for aa    -0.7841930659        0.4543000809        0.3939652562     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2821783     RMS=    0.7418398910E-02
guidesymcheck> mean and sd:         0.4426741787        0.3578144649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5408009479        1.5408009479       -3.8081912987
guidesymcheck> mean and sd:         0.4533739392        0.3830734539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34760 E=    -120.283525682811     steps=   95 RMS= 0.56288E-02 Markov E=    -121.282178315988     t=     2113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34761 E=    -120.299800140374     steps=   74 RMS= 0.61346E-02 Markov E=    -121.282178315988     t=     2113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34762 E=    -120.481562285169     steps=   64 RMS= 0.73846E-02 Markov E=    -121.282178315988     t=     2113.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34763 E=    -120.159538267108     steps=   66 RMS= 0.76243E-02 Markov E=    -121.282178315988     t=     2113.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34764 E=    -120.413066190097     steps=   64 RMS= 0.62930E-02 Markov E=    -121.282178315988     t=     2113.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34765 E=    -121.281914432187     steps=   73 RMS= 0.59578E-02 Markov E=    -121.282178315988     t=     2113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34766 E=    -120.057626521420     steps=   66 RMS= 0.70051E-02 Markov E=    -121.281914432187     t=     2113.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34767 E=    -121.283560865201     steps=   78 RMS= 0.62191E-02 Markov E=    -121.281914432187     t=     2113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34768 E=    -121.283300482634     steps=  109 RMS= 0.78391E-02 Markov E=    -121.283560865201     t=     2113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34769 E=    -119.652826328865     steps=   78 RMS= 0.59664E-02 Markov E=    -121.283300482634     t=     2113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34770 E=    -121.280782385865     steps=   59 RMS= 0.75110E-02 Markov E=    -121.283300482634     t=     2113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34771 E=    -121.282207431353     steps=   60 RMS= 0.43177E-02 Markov E=    -121.280782385865     t=     2113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34772 E=    -119.528999516562     steps=  107 RMS= 0.71012E-02 Markov E=    -121.282207431353     t=     2113.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34773 E=    -119.706059524846     steps=  106 RMS= 0.71063E-02 Markov E=    -121.282207431353     t=     2113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34774 E=    -121.306268525149     steps=   54 RMS= 0.74395E-02 Markov E=    -121.282207431353     t=     2113.7
guidesymopt> initial guidesym value for identity orientation=    -20.47065984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87501147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21785662     iterations=     7 aa     -1.12728        -1.89319         2.01906    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01260306     iterations=    10 aa     0.805273         3.17840         1.38454    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75957358     iterations=    15 aa      1.12628       -0.353718        -1.77174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75957358     iterations=    18 aa    -0.960407        -1.94836        0.506578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61967317     iterations=    14 aa     0.124073E-01   -0.103675        0.385999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67343348     iterations=     8 aa      1.35979       -0.983914        -1.01462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73724019     iterations=    11 aa    -0.750986         1.83555       -0.438284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39301424     iterations=    17 aa    -0.186595       -0.155400E-01     2.44877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61967317     iterations=     9 aa    -0.104834       -0.618785E-01    -1.92505    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01260306     iterations=    13 aa     0.334941        -2.32548       -0.711131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59012000     iterations=    10 aa    -0.503862E-02     2.42648       -0.978827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67343348     iterations=    15 aa      1.46598       -0.722903       -0.759910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39301424     iterations=    16 aa     -3.18968       -0.812067E-01   -0.211441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75957358     iterations=     9 aa     0.370617        0.991702        0.972491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67343348     iterations=    13 aa     0.464710        -2.00419        -1.99542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73724019     iterations=    10 aa    -0.421202         1.97429       -0.666357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29715052     iterations=     6 aa    -0.111021        -1.94598        0.386482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59012000     iterations=    12 aa      1.04776         2.43971        -1.28840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75957358     iterations=    13 aa      1.41683        -2.24394         1.46169    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01260306     iterations=    23 aa     -2.98307        -1.21114        -1.40178    
guidesymopt> BEST orientation guidesym value     -21.01260306     for aa     -2.983065918        -1.211141118        -1.401781823     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3062685     RMS=    0.7439510822E-02
guidesymcheck> mean and sd:         0.4534012297        0.3888344580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7176357084        1.7176357084       -3.4257942457
guidesymcheck> mean and sd:         0.4652461431        0.3950733519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8073828069        2.0339419071       -3.4362491152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34775 E=    -121.337250096869     steps=   69 RMS= 0.69518E-02 Markov E=    -121.306268525149     t=     2113.8
guidesymopt> initial guidesym value for identity orientation=    -20.30253729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32119124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32205014     iterations=     9 aa    -0.102248       -0.448445E-01    -1.69061    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65269367     iterations=     9 aa     0.994886        0.265977         1.66650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44516971     iterations=    12 aa      1.35534        0.298325         1.94285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23609712     iterations=     8 aa     -1.29706        -1.13860        -1.20253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25055852     iterations=     8 aa     0.301038E-01    0.368071        -2.20817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16805955     iterations=    10 aa    -0.777018        0.109033        0.286558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44516971     iterations=    20 aa    -0.597758        -1.25096        -1.93844    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70168530     iterations=    12 aa     -1.83490        -1.30208       -0.142611    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70168530     iterations=    11 aa    -0.790864         1.02314         2.68117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65269367     iterations=    13 aa     -1.26153         1.87973       -0.364466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23609712     iterations=    15 aa    -0.380828E-01     1.55693        0.140645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65269367     iterations=     9 aa    -0.211924        -1.08847        -2.05939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57491322     iterations=    15 aa     -1.30288         1.02395        -1.10055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65269367     iterations=    13 aa     0.975101        0.573865         2.15068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62034713     iterations=    15 aa     0.668195        -1.03544         2.13550    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70476847     iterations=    22 aa    -0.949063       -0.917380         2.33066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32205014     iterations=     7 aa     -1.64517         2.59920        0.116808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11083777     iterations=    13 aa      2.06843        -1.62894        0.780522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23609712     iterations=    13 aa     -1.61367        0.912283         1.69461    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78256555     iterations=    12 aa     -2.50132        -1.68630        -1.42657    
guidesymopt> BEST orientation guidesym value     -20.78256555     for aa     -2.501322419        -1.686302090        -1.426566357     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3372501     RMS=    0.6951789302E-02
guidesymcheck> mean and sd:         0.4557214144        0.3745586198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6041559138        1.6041559138       -3.6418344079
guidesymcheck> mean and sd:         0.4894761146        0.4136508191 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34776 E=    -121.338982356532     steps=   62 RMS= 0.59690E-02 Markov E=    -121.337250096869     t=     2113.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34777 E=    -119.686586373690     steps=   92 RMS= 0.50536E-02 Markov E=    -121.338982356532     t=     2113.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34778 E=    -120.848538335165     steps=   48 RMS= 0.66650E-02 Markov E=    -121.338982356532     t=     2113.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34779 E=    -121.346086119994     steps=   90 RMS= 0.57128E-02 Markov E=    -121.338982356532     t=     2114.0
guidesymopt> initial guidesym value for identity orientation=    -20.24832941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72951754    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58952323     iterations=    12 aa     -2.07010        0.857415        0.244520    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74228947     iterations=    14 aa     -2.37999        0.907588        -1.11278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45201938     iterations=    13 aa     -1.57971        0.291443E-01   -0.133886    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74228947     iterations=    15 aa     0.489218        0.758361        0.410229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09383407     iterations=     6 aa      2.33131        0.857899        0.605948    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60752368     iterations=    14 aa     0.742918        -1.10456         1.93519    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74228947     iterations=    27 aa     -1.16813        0.902983         3.04579    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92538140     iterations=     9 aa     -1.02398       -0.637164         2.33855    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92538140     iterations=    10 aa     -3.15439        -1.00224        -1.40940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72951754     iterations=    19 aa     -1.65071         2.18915         1.37292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72951754     iterations=    17 aa     0.148292         2.34385        0.827972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28670335     iterations=    12 aa     -2.02288         2.35233        0.936117E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74228947     iterations=     9 aa    -0.762595        -2.16131        0.482656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74228947     iterations=    23 aa     -1.95304        -1.13704       -0.269126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74228947     iterations=    22 aa     0.492364        0.756000        0.402132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87340686     iterations=     9 aa     -1.05959       -0.499217         1.78995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45201938     iterations=     7 aa     0.177398         2.06505         2.06417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20945971     iterations=     8 aa     0.883304        -1.37860        0.904543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74228947     iterations=    21 aa      1.03184       -0.288211        -1.93481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58952323     iterations=    14 aa     0.986187        0.493251         1.98319    
guidesymopt> BEST orientation guidesym value     -20.92538140     for aa     -3.154390303        -1.002236179        -1.409396485     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3460861     RMS=    0.5712811718E-02
guidesymcheck> mean and sd:         0.4550999210        0.3701144982 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5713047822        1.5713047822       -4.0380589600
guidesymcheck> mean and sd:         0.4627491352        0.3663735354 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34780 E=    -119.537093157653     steps=   78 RMS= 0.47909E-02 Markov E=    -121.346086119994     t=     2114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34781 E=    -119.740391602272     steps=   87 RMS= 0.75117E-02 Markov E=    -121.346086119994     t=     2114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34782 E=    -121.345341205480     steps=   56 RMS= 0.75417E-02 Markov E=    -121.346086119994     t=     2114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34783 E=    -120.361405832395     steps=   80 RMS= 0.57478E-02 Markov E=    -121.345341205480     t=     2114.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34784 E=    -121.304196692202     steps=   65 RMS= 0.74704E-02 Markov E=    -121.345341205480     t=     2114.2
guidesymopt> initial guidesym value for identity orientation=    -20.27536846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67538023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09293576     iterations=    11 aa     0.923266       -0.243089         2.26821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34433279     iterations=     7 aa    -0.306627         1.01868       -0.126648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30656176     iterations=    14 aa     0.466894E-01   -0.525260E-01     1.43981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56546161     iterations=    11 aa     -2.22930        0.181353         1.08820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20746337     iterations=    20 aa    -0.108599        -1.58288       -0.577689E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71413935     iterations=    21 aa      1.03296       -0.335629        -1.99613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46778410     iterations=    18 aa     0.964776        0.678737         2.25865    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71413935     iterations=    10 aa     0.540491        0.719950        0.291290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53754969     iterations=    14 aa     0.681780       -0.951603       -0.223483    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94260574     iterations=    11 aa      1.69169        -1.46787        0.383883E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16195485     iterations=     7 aa     -2.24596         2.06319        0.375042    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94260574     iterations=    12 aa    -0.989806       -0.784615         2.57820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09293576     iterations=    13 aa      1.06806       -0.219497E-01     2.69594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11186209     iterations=    11 aa    -0.296507        0.238255         2.25458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65610152     iterations=    25 aa      2.44419       -0.415206        -1.15867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56546161     iterations=    19 aa    -0.485785        -1.18183        -1.71010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32666256     iterations=    11 aa     0.919518        -1.21105       -0.799008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22691686     iterations=     7 aa    -0.241295        0.146028        0.269598E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65610152     iterations=    13 aa      1.05457         1.91543        0.132004    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94260574     iterations=     7 aa      1.99500        -1.05136        0.286138    
guidesymopt> BEST orientation guidesym value     -20.94260574     for aa    -0.9898064496       -0.7846152924         2.578204968     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3041967     RMS=    0.7470425863E-02
guidesymcheck> mean and sd:         0.4603378976        0.3910700649 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4492188911        0.3780099905 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34785 E=    -120.516045628730     steps=  101 RMS= 0.60591E-02 Markov E=    -121.304196692202     t=     2114.3
guidesymopt> initial guidesym value for identity orientation=    -20.40463319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45535293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52681941     iterations=    13 aa      1.70838        0.888465       -0.204406    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99821381     iterations=    14 aa     0.116904        -2.40630        0.889496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99880167     iterations=    18 aa    -0.328088        0.889160       -0.914873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88342257     iterations=    11 aa     -1.26211         1.64248        0.486133E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51388895     iterations=    15 aa     -1.10483        -1.23831         1.57102    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99821381     iterations=    12 aa     -2.39667        0.325327       -0.910399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62187031     iterations=    12 aa      1.50510       -0.386634       -0.499297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16479391     iterations=     5 aa     -1.53967        0.490167        0.764832    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99821381     iterations=     9 aa     0.601851        0.674657        0.164910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47263384     iterations=    11 aa     0.102332        0.247028        -2.44335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64576107     iterations=     9 aa     0.312496         1.51876       -0.188164    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99821381     iterations=    12 aa     0.295214        -2.42195        0.954202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51388895     iterations=    11 aa    -0.422177         1.71974        -1.86632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62187031     iterations=    14 aa     -1.29261         1.19168        -1.22342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52681941     iterations=    10 aa    -0.198901         2.17103         1.30839    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99880167     iterations=    15 aa    -0.416339        0.835508       -0.713730    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99821381     iterations=    16 aa     -1.49364        -1.66972        0.945988E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37015123     iterations=    12 aa     0.535729         2.26033         1.08961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88342257     iterations=    19 aa     -1.42900         1.50557        0.176298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52681941     iterations=    16 aa    -0.129155         2.15963         1.27312    
guidesymopt> BEST orientation guidesym value     -20.99880167     for aa    -0.3280880988        0.8891602284       -0.9148725451     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5160456     RMS=    0.6059090280E-02
guidesymcheck> mean and sd:         0.4645187988        0.3389401060 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4471139883        0.3464089526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.8164686582        2.9971356146       -3.4400210459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34786 E=    -119.120059965349     steps=   93 RMS= 0.77742E-02 Markov E=    -120.516045628730     t=     2114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34787 E=    -120.857281325659     steps=   89 RMS= 0.69889E-02 Markov E=    -120.516045628730     t=     2114.5
guidesymopt> initial guidesym value for identity orientation=    -20.48269698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56930678    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07940563     iterations=    19 aa     0.927197       -0.897229         2.47409    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96103116     iterations=    10 aa    -0.486757        -1.18538        -2.12074    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23089777     iterations=    12 aa      2.36540        0.561453        0.989946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56930678     iterations=    16 aa    -0.212957E-01   -0.818605E-01    0.543864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31338974     iterations=    12 aa     -1.33400       -0.619868        -2.22881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00363042     iterations=    13 aa     -2.03029        -1.01058       -0.343583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55985398     iterations=    10 aa     -1.45815        -2.86353        0.185394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16903097     iterations=     8 aa    -0.418089       -0.629651        -1.27045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62018894     iterations=     8 aa      1.51493       -0.311627       -0.417672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07940563     iterations=    16 aa     0.864632       -0.919394         2.39462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62018894     iterations=    21 aa     0.509406         2.51229        -2.38286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07940563     iterations=    16 aa      2.27117        0.530357       -0.830191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96103116     iterations=    11 aa      1.17360        0.472909         2.06554    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23089777     iterations=     8 aa    -0.719719        0.578123        0.925744E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50716967     iterations=    16 aa     0.818687E-01    0.433760        -2.24634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62018894     iterations=    12 aa      1.50727       -0.364927       -0.472509    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23089777     iterations=    14 aa     -1.01475       -0.715868         2.43206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07940563     iterations=    20 aa    -0.514587       -0.793069       -0.765150E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23089777     iterations=     7 aa     -1.03756       -0.550183         2.21346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07940563     iterations=    11 aa      2.42090        0.387583E-01    -1.03055    
guidesymopt> BEST orientation guidesym value     -21.23089777     for aa     -1.014751437       -0.7158681920         2.432057735     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8572813     RMS=    0.6988907959E-02
guidesymcheck> mean and sd:         0.4291794947        0.3060446987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221374457        0.3049981733 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34788 E=    -120.568029734741     steps=   78 RMS= 0.72865E-02 Markov E=    -120.857281325659     t=     2114.5
guidesymopt> initial guidesym value for identity orientation=    -20.62344481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50991786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42838648     iterations=     7 aa    -0.287877        -1.63819        -1.07132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38226336     iterations=     7 aa      2.47924       -0.277458         1.38729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63977320     iterations=    11 aa    -0.210987        -1.54803       -0.166629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.19454188     iterations=     9 aa    -0.355055         2.25684        0.838207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37469411     iterations=    10 aa    -0.438640        -1.25877        0.523975E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73677411     iterations=    10 aa     0.619105         1.76683         1.74315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63977320     iterations=     7 aa     -1.83290       -0.592102        -1.83424    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63977320     iterations=    10 aa     -1.63523        0.901936         1.64343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96938124     iterations=    25 aa     -2.22847       -0.944558         1.19920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41337136     iterations=     7 aa    -0.472626         1.22420        0.690637E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.50991786     iterations=    14 aa    -0.975736       -0.923683         2.72118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73720236     iterations=    19 aa     -1.45086       -0.697174        0.834151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79901786     iterations=    11 aa     0.122650        0.425104E-01     2.58506    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50991786     iterations=    14 aa      2.31728       -0.202417        0.708477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63978830     iterations=    12 aa     -2.11666        -1.08609       -0.645398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73720236     iterations=    10 aa      1.58951        0.211641        0.335465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15821581     iterations=     6 aa     -2.13284         1.77170        -1.25776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19454188     iterations=     9 aa     -1.17083        0.714252E-01    -1.87710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79901786     iterations=     8 aa     0.473220E-01   -0.843133E-01   -0.198166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63977320     iterations=    13 aa     -1.44494        -1.00515        -1.42981    
guidesymopt> BEST orientation guidesym value     -21.50991786     for aa      2.317281892       -0.2024168004        0.7084769541     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5680297     RMS=    0.7286522057E-02
guidesymcheck> mean and sd:         0.3963360924        0.3656594153 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8474616179        1.8474616179       -2.9265524771
guidesymcheck> mean and sd:         0.3976222641        0.3410077163 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34789 E=    -119.382797627003     steps=  106 RMS= 0.64198E-02 Markov E=    -120.568029734741     t=     2114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34790 E=    -120.569722857360     steps=   57 RMS= 0.78972E-02 Markov E=    -120.568029734741     t=     2114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34791 E=    -120.276356458956     steps=  127 RMS= 0.71163E-02 Markov E=    -120.569722857360     t=     2114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34792 E=    -120.144327489369     steps=   93 RMS= 0.72446E-02 Markov E=    -120.569722857360     t=     2114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34793 E=    -119.130455873260     steps=   97 RMS= 0.76615E-02 Markov E=    -120.569722857360     t=     2114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34794 E=    -120.569544619702     steps=   87 RMS= 0.78131E-02 Markov E=    -120.569722857360     t=     2114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34795 E=    -120.565773919235     steps=   62 RMS= 0.74254E-02 Markov E=    -120.569544619702     t=     2114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34796 E=    -120.076905883383     steps=  155 RMS= 0.75242E-02 Markov E=    -120.565773919235     t=     2115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34797 E=    -119.897609838701     steps=   77 RMS= 0.59976E-02 Markov E=    -120.565773919235     t=     2115.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34798 E=    -120.565826123902     steps=   52 RMS= 0.78398E-02 Markov E=    -120.565773919235     t=     2115.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34799 E=    -119.572752237953     steps=   68 RMS= 0.71830E-02 Markov E=    -120.565826123902     t=     2115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34800 E=    -120.369849695940     steps=   62 RMS= 0.62045E-02 Markov E=    -120.565826123902     t=     2115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34801 E=    -120.556267556985     steps=   98 RMS= 0.62380E-02 Markov E=    -120.565826123902     t=     2115.2
guidesymopt> initial guidesym value for identity orientation=    -20.71457787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75760042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83487758     iterations=     8 aa    -0.198735         2.38651       -0.709804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27148130     iterations=    16 aa     0.388472       -0.676420        0.799177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75760042     iterations=    14 aa     -3.02234        -1.00390       -0.665110E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36598413     iterations=    13 aa    -0.684164        0.580024        0.325213E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36868993     iterations=    14 aa    -0.866325        -2.14935        0.449609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05075959     iterations=    10 aa     0.448082         2.26229        0.604853    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05075959     iterations=    10 aa      2.40671       -0.730134        -1.09467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05075959     iterations=    28 aa      2.33908        0.218743       -0.750870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05075959     iterations=    16 aa      2.41031       -0.245010       -0.932355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98760751     iterations=    11 aa      1.72703         1.35056       -0.414319    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75416259     iterations=    18 aa     0.858641         2.09696        -1.11947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75760042     iterations=    17 aa     -3.04638        0.984775       -0.123776E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81308611     iterations=     8 aa      1.09183       -0.104959         1.17814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05075959     iterations=    12 aa      2.37681        0.324225E-01   -0.826999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83487758     iterations=    11 aa     0.614063       -0.598317        0.180487E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05075959     iterations=    11 aa     0.532564E-01    -1.00846         1.50774    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36598413     iterations=    10 aa    -0.959334        -2.41171        -1.17647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05075959     iterations=    11 aa    -0.925074       -0.233520        -1.03951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83487758     iterations=     8 aa     0.192732         2.44492       -0.854819    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36868993     iterations=     9 aa     -1.45609        -1.75359        0.129761    
guidesymopt> BEST orientation guidesym value     -21.36868993     for aa    -0.8663246127        -2.149346343        0.4496091398     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5562676     RMS=    0.6238043109E-02
guidesymcheck> mean and sd:         0.4115351524        0.3009780619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7631107229        1.7631107229       -3.8208692559
guidesymcheck> mean and sd:         0.4127041741        0.2936700028 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4272078012        2.1128955315       -3.6312279876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34802 E=    -118.936924240843     steps=  175 RMS= 0.75268E-02 Markov E=    -120.556267556985     t=     2115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34803 E=    -119.671984639337     steps=  117 RMS= 0.76894E-02 Markov E=    -120.556267556985     t=     2115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34804 E=    -120.707049104736     steps=   97 RMS= 0.79964E-02 Markov E=    -120.556267556985     t=     2115.5
guidesymopt> initial guidesym value for identity orientation=    -20.62254458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71793651    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43510492     iterations=    10 aa    -0.297110         1.96699        0.449745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56486424     iterations=     9 aa      1.45438        0.989907E-01    0.913280E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75660784     iterations=    12 aa      2.34298        0.765623E-01    -1.16950    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21235055     iterations=     8 aa     0.853938        0.274400       -0.822862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56486424     iterations=     9 aa      1.26901       -0.866119       -0.987682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75660784     iterations=    11 aa     0.362645        -1.11279         1.47398    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21235055     iterations=     8 aa    -0.308159         1.01985         2.05738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71793651     iterations=    16 aa    -0.180807         2.91515       -0.741096E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09069428     iterations=    13 aa    -0.377997E-01    -1.03718        -1.47241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71793651     iterations=    27 aa     0.336729        0.920248E-01     3.08011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07527105     iterations=     7 aa     -1.12790       -0.758607         2.25194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45072621     iterations=     7 aa      1.16592       -0.163305       -0.969510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08613628     iterations=     8 aa    -0.695009        0.523434        0.170007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71793651     iterations=    15 aa     -1.75348        -2.76966        0.279587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71793651     iterations=     8 aa    -0.103980       -0.223513        -1.43984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92961850     iterations=     9 aa     0.902922       -0.927016         2.74436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92961850     iterations=    12 aa      2.15163        -1.81107        -1.32278    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21235055     iterations=    22 aa     0.839105        -1.15175        -3.04499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09069428     iterations=    15 aa      1.06371        0.108178         1.66490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71793651     iterations=    13 aa     0.307078        0.118158E-01     2.62826    
guidesymopt> BEST orientation guidesym value     -21.21235055     for aa    -0.3081586437         1.019845536         2.057383560     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7070491     RMS=    0.7996372473E-02
guidesymcheck> mean and sd:         0.4251927139        0.3164244144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7976497592        1.7976497592       -3.6821430467
guidesymcheck> mean and sd:         0.4079673208        0.2914587557 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.3218141281        1.5860978489       -3.1192714906
      26        1.5869181836        2.1333357713       -3.0776524205
guidesymcheck> suggest replacing atom       26 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34805 E=     -119.6043286961 steps=   57 RMS= 0.79855E-02                               t=     2115.6
guidesymcheck> suggest replacing atom       48 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34806 E=     -120.3064196240 steps=   80 RMS= 0.77137E-02                               t=     2115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34807 E=    -118.865274969216     steps=  155 RMS= 0.77388E-02 Markov E=    -120.707049104736     t=     2115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34808 E=    -119.472471690789     steps=  137 RMS= 0.53049E-02 Markov E=    -120.707049104736     t=     2115.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34809 E=    -118.771581846112     steps=   86 RMS= 0.68064E-02 Markov E=    -120.707049104736     t=     2115.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34810 E=    -120.707949198169     steps=   56 RMS= 0.53718E-02 Markov E=    -120.707049104736     t=     2115.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34811 E=    -120.415776140396     steps=   94 RMS= 0.72174E-02 Markov E=    -120.707949198169     t=     2115.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34812 E=    -119.534589615610     steps=   89 RMS= 0.56152E-02 Markov E=    -120.707949198169     t=     2116.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34813 E=    -120.012941908616     steps=  206 RMS= 0.79591E-02 Markov E=    -120.707949198169     t=     2116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34814 E=    -119.936441728715     steps=   74 RMS= 0.60195E-02 Markov E=    -120.707949198169     t=     2116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34815 E=    -119.928130485759     steps=  115 RMS= 0.67210E-02 Markov E=    -120.707949198169     t=     2116.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34816 E=    -120.100146969235     steps=   70 RMS= 0.73389E-02 Markov E=    -120.707949198169     t=     2116.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34817 E=    -120.706665704682     steps=   75 RMS= 0.79002E-02 Markov E=    -120.707949198169     t=     2116.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34818 E=    -120.437039076531     steps=   63 RMS= 0.62536E-02 Markov E=    -120.706665704682     t=     2116.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34819 E=    -120.073849443503     steps=  108 RMS= 0.49612E-02 Markov E=    -120.706665704682     t=     2116.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34820 E=    -120.706432465920     steps=   87 RMS= 0.78148E-02 Markov E=    -120.706665704682     t=     2116.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34821 E=    -120.612920781868     steps=   54 RMS= 0.70633E-02 Markov E=    -120.706432465920     t=     2116.5
guidesymopt> initial guidesym value for identity orientation=    -20.64782728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66045714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33684926     iterations=    14 aa     -1.88421        -1.96561        -1.68278    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33684926     iterations=    11 aa    -0.892497        0.658995        0.128757    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36327020     iterations=     9 aa     -2.09774        -1.90717         1.34754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42042352     iterations=     8 aa     -1.13686         1.76093        0.984027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66330605     iterations=     7 aa     -2.06941        0.334460        -2.24856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.33684926     iterations=    11 aa    -0.166055        -2.23781        -1.11921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03997475     iterations=    10 aa    -0.317920       -0.876188        0.930834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.33684926     iterations=     9 aa     -1.23242       -0.600328         2.03143    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36327020     iterations=    11 aa      1.36335         2.25733        -1.20229    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.36327020     iterations=    13 aa     -2.44690       -0.460603         1.00598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53881583     iterations=     9 aa     -1.56930       -0.670973        0.607076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42042352     iterations=    10 aa    -0.729089       -0.980941       -0.775927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.32795023     iterations=     7 aa     -1.31409        -1.61259        0.363047E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36327020     iterations=    12 aa     0.459310       -0.765886       -0.374387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42042352     iterations=    19 aa      1.95440        0.929277        -1.17009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40501045     iterations=    13 aa     -1.05131        -2.82779       -0.488610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15082129     iterations=    15 aa      2.12639        -1.02094        0.425625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03997475     iterations=    11 aa    -0.517365       -0.741202        0.445608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.33684926     iterations=    12 aa     0.305318         1.30188        -1.91856    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36327020     iterations=    10 aa     0.988067        0.941233         2.87043    
guidesymopt> BEST orientation guidesym value     -21.36327020     for aa     -2.446897589       -0.4606032737         1.005980335     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6129208     RMS=    0.7063331990E-02
guidesymcheck> mean and sd:         0.3911233259        0.2645908525 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4156445157        0.3080094643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4111399827        2.5498146136       -3.1097373933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34822 E=    -120.276950502103     steps=   69 RMS= 0.63812E-02 Markov E=    -120.612920781868     t=     2116.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34823 E=    -118.422854300411     steps=   71 RMS= 0.70819E-02 Markov E=    -120.612920781868     t=     2116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34824 E=    -120.119450479591     steps=   84 RMS= 0.78879E-02 Markov E=    -120.612920781868     t=     2116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34825 E=    -120.616442363854     steps=   72 RMS= 0.56935E-02 Markov E=    -120.612920781868     t=     2116.7
guidesymopt> initial guidesym value for identity orientation=    -20.61025604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35131014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09021347     iterations=    10 aa    -0.617627       -0.645523        0.110716    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09021347     iterations=    16 aa    -0.715979       -0.536141       -0.196539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63726207     iterations=    22 aa      1.19004         2.91946       -0.571270E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35131014     iterations=    11 aa      1.34567        -1.55027       -0.155370    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54226550     iterations=     9 aa      1.21998       -0.259456        -1.94091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44643989     iterations=     6 aa     -1.10023        -1.48905         1.37242    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.54226550     iterations=    17 aa     -1.25745        -1.69236        0.664474E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44643989     iterations=    18 aa     -1.64202        0.173340       -0.168178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.33103582     iterations=    11 aa      1.01583        0.107412         1.71593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63726207     iterations=    10 aa     0.379168E-01    0.613803E-02    0.474894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.35131014     iterations=     8 aa     -1.17311        0.546956E-01     1.22161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.33103582     iterations=    13 aa     0.900526       -0.246418         1.03292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.35131014     iterations=    14 aa     0.177039         1.25692        -1.73386    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.54226550     iterations=    15 aa    -0.140924         1.13960         1.47330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.33103582     iterations=    10 aa      1.03783        0.626603         2.49174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16826414     iterations=     6 aa     -2.41095         1.24231        0.876227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.33103582     iterations=    20 aa     0.794697       -0.430911        0.606485    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54226550     iterations=    14 aa     -2.26278         1.22792        -1.43527    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.54226550     iterations=    13 aa      1.19959       -0.136860        -1.77534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.33103582     iterations=     9 aa     -2.42060       -0.110591        0.880467    
guidesymopt> BEST orientation guidesym value     -21.54226550     for aa    -0.1409243850         1.139601990         1.473302290     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6164424     RMS=    0.5693479721E-02
guidesymcheck> mean and sd:         0.3724238865        0.3486154374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.3514507136        2.3514507136       -3.7171317832
guidesymcheck> mean and sd:         0.3889128978        0.3903259778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.6452973260        2.7111820208       -3.1372943988
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34826 E=    -120.358708537112     steps=  114 RMS= 0.78638E-02 Markov E=    -120.616442363854     t=     2116.8
guidesymopt> initial guidesym value for identity orientation=    -20.27440433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80658650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28014680     iterations=     8 aa    -0.216508E-01    0.103442E-01   -0.164132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38368153     iterations=    13 aa     -2.49845       -0.806715         2.38358    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91699455     iterations=     7 aa     -1.05960        -1.11020         2.63869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31464139     iterations=    15 aa     -1.71579         2.47324        -1.62946    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31464139     iterations=    21 aa    -0.453195         1.13988         1.88802    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31464139     iterations=    13 aa    -0.297834        -2.15982        0.631158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91699455     iterations=     9 aa     0.203292        -2.21881       -0.899854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77266783     iterations=    21 aa    -0.155798        -1.09703        -1.57174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38368153     iterations=    10 aa    -0.569400E-02    -1.51872       -0.320120E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79947987     iterations=    13 aa     0.996313        0.763860E-01     1.35464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91699455     iterations=    11 aa    -0.714458        0.775722       -0.209978    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31464139     iterations=    25 aa    -0.814524         1.09029         2.33253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91699455     iterations=     8 aa    -0.668359        0.819464       -0.318829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91699455     iterations=    15 aa    -0.158758         1.13007        -1.29643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79947987     iterations=    15 aa     0.700512       -0.592497       -0.841909E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80658650     iterations=    10 aa    -0.817433       -0.376120       -0.756534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77266783     iterations=    13 aa     -1.55568         1.49679        0.944265E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91699455     iterations=    12 aa     0.275568         1.23564        -1.92193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77266783     iterations=    13 aa     -2.27340        -1.27377         1.36576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77266783     iterations=    21 aa     0.862678       -0.505538        0.582607    
guidesymopt> BEST orientation guidesym value     -21.31464139     for aa    -0.2978336303        -2.159818580        0.6311580874     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3587085     RMS=    0.7863842286E-02
guidesymcheck> mean and sd:         0.3938571203        0.3485958088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5060857846        1.5060857846       -3.1592571216
guidesymcheck> mean and sd:         0.3735962273        0.3344076053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9021709810        1.9292721515       -3.5796976647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34827 E=    -120.357710210140     steps=   60 RMS= 0.75938E-02 Markov E=    -120.358708537112     t=     2116.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34828 E=    -119.518931849239     steps=   81 RMS= 0.79806E-02 Markov E=    -120.357710210140     t=     2116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34829 E=    -120.356905680043     steps=   90 RMS= 0.73674E-02 Markov E=    -120.357710210140     t=     2116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34830 E=    -120.300149960875     steps=   88 RMS= 0.74217E-02 Markov E=    -120.356905680043     t=     2117.0
guidesymopt> initial guidesym value for identity orientation=    -20.18137086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81308695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82578817     iterations=    11 aa     0.801163       -0.951812         2.63182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38351545     iterations=    17 aa      1.28879        -1.07662        -1.03215    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28258778     iterations=    13 aa      1.00730        -2.18649         1.21059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81308695     iterations=    10 aa    -0.344902         1.01947       -0.933163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28258778     iterations=    16 aa     0.918280        0.511511       -0.712305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82578817     iterations=    12 aa      2.01107         1.09247       -0.347139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77847103     iterations=    12 aa    -0.838285         1.98909       -0.372374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32333391     iterations=     9 aa    -0.893722        0.564976       -0.242107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77847103     iterations=    22 aa      1.60257         2.05161        -1.40701    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28258778     iterations=    13 aa     -2.30438       -0.115055E-01    -1.01331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77847103     iterations=    11 aa     -2.16297        0.516360        0.709899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71932264     iterations=    15 aa     -1.21159         1.89798       -0.384194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81308695     iterations=    20 aa    -0.636505        0.820018       -0.328953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81308695     iterations=    10 aa     0.758491         1.20351        -2.47035    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28258778     iterations=    12 aa      1.15736        0.299584E-01    -1.57574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82578817     iterations=    20 aa    -0.846407       -0.325541       -0.858384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38351545     iterations=     8 aa     0.931127        -1.55881        -1.51964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77847103     iterations=    17 aa     0.114207        -1.06054        -1.11092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81308695     iterations=     6 aa      1.87628         1.94026         1.53140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41502092     iterations=     6 aa     0.724107        0.804905         2.84042    
guidesymopt> BEST orientation guidesym value     -21.28258778     for aa     0.9182803208        0.5115105240       -0.7123047451     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3001500     RMS=    0.7421660086E-02
guidesymcheck> mean and sd:         0.3821950182        0.3412445888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9482034777        1.9482034777       -3.4889962625
guidesymcheck> mean and sd:         0.3993410885        0.3617303941 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34831 E=    -119.712324172510     steps=  119 RMS= 0.78516E-02 Markov E=    -120.300149960875     t=     2117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34832 E=    -120.072601521266     steps=  153 RMS= 0.67896E-02 Markov E=    -120.300149960875     t=     2117.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34833 E=    -119.412487672236     steps=  113 RMS= 0.65162E-02 Markov E=    -120.300149960875     t=     2117.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34834 E=    -119.390836082036     steps=   84 RMS= 0.71315E-02 Markov E=    -120.300149960875     t=     2117.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34835 E=    -119.655873945210     steps=   79 RMS= 0.67624E-02 Markov E=    -120.300149960875     t=     2117.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34836 E=    -120.074092603165     steps=   97 RMS= 0.54242E-02 Markov E=    -120.300149960875     t=     2117.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34837 E=    -120.310180184987     steps=   81 RMS= 0.75783E-02 Markov E=    -120.300149960875     t=     2117.5
guidesymopt> initial guidesym value for identity orientation=    -20.13067430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76651054    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76651054     iterations=    11 aa     -1.03462        0.345237E-01     1.35901    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11051380     iterations=     8 aa     0.234305         1.01594        0.794679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11628462     iterations=     7 aa     0.929899        0.948163        0.833458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61897760     iterations=     9 aa    -0.772460         2.40723         1.04119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01908602     iterations=    17 aa    -0.282611       -0.445515E-01    -1.05599    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11051380     iterations=    10 aa     0.214349         1.02334        0.831282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76651054     iterations=    15 aa    -0.822718        -2.35561        -1.16101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61897760     iterations=    20 aa      2.33304        -1.28282        -1.20539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61897760     iterations=     9 aa     0.186571       -0.996429         1.75778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61897760     iterations=    17 aa    -0.238303       -0.879990        0.930729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54601143     iterations=    12 aa    -0.966197         2.09282       -0.276013    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11051380     iterations=    17 aa     0.861850        0.562913       -0.600787    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11051380     iterations=    14 aa    -0.626876         1.10025         2.11308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01908602     iterations=     9 aa      2.56660         1.29340       -0.864961E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76651054     iterations=    14 aa      2.29863       -0.168331        0.762986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76651054     iterations=    26 aa     -1.39005        -2.23493        -1.32024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13339572     iterations=    13 aa     0.124025E-01   -0.524342E-02   -0.380477    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11051380     iterations=     7 aa    -0.400453         1.11958         1.81252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27760870     iterations=    13 aa     0.245922E-02    -2.40902        -1.25752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76651054     iterations=    12 aa    -0.566191        0.766460       -0.297622    
guidesymopt> BEST orientation guidesym value     -21.11051380     for aa     0.2143489663         1.023341993        0.8312822235     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3101802     RMS=    0.7578340371E-02
guidesymcheck> mean and sd:         0.3940945479        0.3611136655 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.1941577599        2.1941577599       -3.4684278761
guidesymcheck> mean and sd:         0.4015363817        0.3523018129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4963850635        1.5710208091       -3.1666308039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34838 E=    -119.204408582777     steps=  133 RMS= 0.72048E-02 Markov E=    -120.310180184987     t=     2117.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34839 E=    -119.631393023552     steps=   90 RMS= 0.70086E-02 Markov E=    -120.310180184987     t=     2117.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34840 E=    -120.010008767133     steps=   69 RMS= 0.59297E-02 Markov E=    -120.310180184987     t=     2117.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34841 E=    -119.378062068844     steps=   75 RMS= 0.69515E-02 Markov E=    -120.310180184987     t=     2117.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34842 E=    -119.813949595023     steps=  120 RMS= 0.74925E-02 Markov E=    -120.310180184987     t=     2117.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34843 E=    -119.368435812079     steps=  149 RMS= 0.77724E-02 Markov E=    -120.310180184987     t=     2117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34844 E=    -119.752522640193     steps=   85 RMS= 0.79258E-02 Markov E=    -120.310180184987     t=     2117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34845 E=    -120.434533292797     steps=   95 RMS= 0.76550E-02 Markov E=    -120.310180184987     t=     2118.0
guidesymopt> initial guidesym value for identity orientation=    -20.17750209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24494597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07591242     iterations=     8 aa      1.29827        -2.91754       -0.436646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08984116     iterations=    14 aa      1.19743       -0.450629        -2.30501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24494597     iterations=    10 aa     -2.75305         1.40415        0.115097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14129200     iterations=    11 aa     0.263334         1.59078        0.642152E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49096802     iterations=    16 aa      2.06255        -2.00334        -1.36551    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08984116     iterations=    11 aa    -0.834187         1.01064         2.39476    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08984116     iterations=    16 aa    -0.824290        -2.01645        0.297008    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08984116     iterations=    11 aa    -0.626799         1.05470         2.13383    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08984116     iterations=    18 aa    -0.493143        -2.14775        0.479790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59678501     iterations=    14 aa      1.65850        -1.47420        0.469907E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55081508     iterations=    15 aa      2.45489       -0.195709        0.763456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49096802     iterations=    10 aa     0.661572         2.19761        0.454968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48201022     iterations=     9 aa    -0.305887        -1.09071        -1.77385    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08984116     iterations=    10 aa     0.103264         1.02002         1.00034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49096802     iterations=    19 aa    -0.248361       -0.882051        0.834876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03238135     iterations=    12 aa     -2.36733       -0.477134         2.33420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48201022     iterations=    16 aa     0.840026         2.28163        -1.11857    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08984116     iterations=     9 aa    -0.384757         1.07761         1.79700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03747333     iterations=    10 aa      1.57228         1.05152         1.02968    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08984116     iterations=    12 aa     -2.25245         1.55835        -1.45678    
guidesymopt> BEST orientation guidesym value     -21.08984116     for aa      1.197426350       -0.4506288006        -2.305006716     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4345333     RMS=    0.7654950169E-02
guidesymcheck> mean and sd:         0.3892022272        0.3718082729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.1632454797        2.1632454797       -3.4739203308
guidesymcheck> mean and sd:         0.3866412493        0.3456983400 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34846 E=    -118.653468016571     steps=   95 RMS= 0.78233E-02 Markov E=    -120.434533292797     t=     2118.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34847 E=    -120.269990171942     steps=   66 RMS= 0.76677E-02 Markov E=    -120.434533292797     t=     2118.1
guidesymopt> initial guidesym value for identity orientation=    -19.77501843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87713731    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02003876     iterations=    13 aa     0.166825         2.26563         2.18137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82972096     iterations=     8 aa     0.530540E-01    -3.03740        0.181731    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44786976     iterations=    13 aa     0.394506         1.10073        -2.07655    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79381920     iterations=    15 aa      1.97282        -1.91078         1.34549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44786976     iterations=     8 aa     -1.57398        -2.17376        -1.35960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28824570     iterations=    16 aa     -1.09660        0.152363        -1.85238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44786976     iterations=    22 aa    -0.378582        0.893315       -0.732316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28824570     iterations=    15 aa     -1.12312        0.357637        -2.15207    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79381920     iterations=    10 aa     0.879692        -2.31454         1.04971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44786976     iterations=    16 aa    -0.803685        0.511842        0.380630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28824570     iterations=    13 aa      2.31504        0.285149       -0.808125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02003876     iterations=    11 aa     0.341563        -2.02187        -1.90942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44786976     iterations=    12 aa     0.723708         3.24420         1.44786    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79381920     iterations=    18 aa      1.10370       -0.338700        -2.18112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44786976     iterations=    11 aa     -1.07665       -0.651633         2.37912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02003876     iterations=    15 aa     -1.07244        -1.39224         1.53372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30868920     iterations=    20 aa      1.66552         2.13115        -1.16314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83576870     iterations=     8 aa      2.99616        0.422078       -0.396273    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79381920     iterations=     9 aa      1.11134       -0.517172        -2.41990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28824570     iterations=    16 aa     -1.37208         2.18206         1.24327    
guidesymopt> BEST orientation guidesym value     -20.79381920     for aa     0.8796920713        -2.314543619         1.049714291     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2699902     RMS=    0.7667744039E-02
guidesymcheck> mean and sd:         0.4013949888        0.3368945102 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6581537127        1.6581537127       -3.2563789596
guidesymcheck> mean and sd:         0.3789802120        0.2721520320 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.2970670305        2.4492387784       -3.2214171844
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34848 E=    -118.985296575491     steps=  118 RMS= 0.56972E-02 Markov E=    -120.269990171942     t=     2118.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34849 E=    -120.288534450587     steps=  155 RMS= 0.69139E-02 Markov E=    -120.269990171942     t=     2118.3
guidesymopt> initial guidesym value for identity orientation=    -19.97423455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36555820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35818834     iterations=    17 aa    -0.493731       -0.875900        0.975045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20871543     iterations=    12 aa      2.68092        0.225426       -0.656086    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36555820     iterations=    13 aa     0.521129        0.760792        0.755007E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17598312     iterations=    10 aa     -1.38336        -1.15601        -1.41252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86360925     iterations=     8 aa     0.149390        -1.07571        0.252015    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36555820     iterations=    26 aa     -1.37041        -1.74628       -0.265971E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25247702     iterations=    12 aa      1.25899         1.23499       -0.847783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42778750     iterations=    18 aa      1.56227         1.67774        0.152384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40454592     iterations=    10 aa      1.32642        0.835213        0.789726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40454592     iterations=    11 aa    -0.420513        -2.00456         1.86472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41747245     iterations=    12 aa     0.666278         2.14391        0.319099    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36555820     iterations=    13 aa     0.995461        0.172614        -1.39829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40454592     iterations=    13 aa     -1.27546         1.25838        -1.26595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23794111     iterations=     8 aa    -0.675223         1.80962        0.949371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12097882     iterations=    10 aa     -1.89198        0.234385       -0.475774E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04843630     iterations=     8 aa    -0.140248       -0.392794E-01    -1.75744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36475732     iterations=    11 aa     -1.18853       -0.126756        -1.00940    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36555820     iterations=    11 aa    -0.226318         1.01318         1.58552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38362966     iterations=    12 aa     0.189344         1.13895        -1.93782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55387289     iterations=     8 aa     0.687857         2.27269        -1.04011    
guidesymopt> BEST orientation guidesym value     -21.36555820     for aa     0.5211285472        0.7607923382        0.7550073924E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2885345     RMS=    0.6913902827E-02
guidesymcheck> mean and sd:         0.3739281521        0.4091721330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.2071534450        2.2071534450       -3.3595327689
guidesymcheck> mean and sd:         0.3460098462        0.3184347071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3965534912        2.0367733077       -3.6651452807
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34850 E=    -120.287383888443     steps=   58 RMS= 0.74893E-02 Markov E=    -120.288534450587     t=     2118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34851 E=    -119.570119104534     steps=  155 RMS= 0.69508E-02 Markov E=    -120.287383888443     t=     2118.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34852 E=    -120.288293249228     steps=   59 RMS= 0.65326E-02 Markov E=    -120.287383888443     t=     2118.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34853 E=    -120.287646029765     steps=   72 RMS= 0.55034E-02 Markov E=    -120.288293249228     t=     2118.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34854 E=    -120.286696852175     steps=   56 RMS= 0.79502E-02 Markov E=    -120.287646029765     t=     2118.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34855 E=    -120.287254261679     steps=   78 RMS= 0.72796E-02 Markov E=    -120.286696852175     t=     2118.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34856 E=    -118.971591301894     steps=   83 RMS= 0.66257E-02 Markov E=    -120.287254261679     t=     2118.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34857 E=    -120.285816838342     steps=   67 RMS= 0.61787E-02 Markov E=    -120.287254261679     t=     2118.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34858 E=    -119.133010948162     steps=  122 RMS= 0.68922E-02 Markov E=    -120.285816838342     t=     2118.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34859 E=    -120.287932849217     steps=   70 RMS= 0.72717E-02 Markov E=    -120.285816838342     t=     2118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34860 E=    -118.822981138568     steps=  109 RMS= 0.59217E-02 Markov E=    -120.287932849217     t=     2118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34861 E=    -120.150258757008     steps=  105 RMS= 0.64109E-02 Markov E=    -120.287932849217     t=     2119.0
guidesymopt> initial guidesym value for identity orientation=    -19.96085787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28011436    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44774849     iterations=    11 aa    -0.982014        -1.09862         2.64117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93729725     iterations=    10 aa      2.55427       -0.385078       -0.597440E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44774849     iterations=     8 aa      2.03900       -0.687246        0.396338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44774849     iterations=     9 aa      2.23959        0.700576         1.07419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45822232     iterations=    17 aa    -0.758053E-01    -2.21468         2.08224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80768231     iterations=     6 aa      2.90265        0.812548E-01    -1.07545    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28011436     iterations=    12 aa     0.574881        0.717690       -0.503376E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15906185     iterations=    12 aa      1.44627         1.45309        0.598167    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44124798     iterations=    12 aa    -0.317295        -2.45306       -0.644406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91655095     iterations=     6 aa     0.180526         2.95991       -0.375552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15906185     iterations=     7 aa     -1.02720       -0.509438        0.255049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95783053     iterations=     9 aa     0.838180E-01   -0.589377       -0.281172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44774849     iterations=    16 aa     0.925867        -1.96944       -0.547542    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28011436     iterations=    11 aa      2.07368        -1.82053         1.36264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70351730     iterations=     9 aa     -2.20664        -1.60342         1.45276    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28011436     iterations=     9 aa     0.823734        0.461776       -0.763102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45822232     iterations=    12 aa     -1.39136         1.03648        -1.02737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45822232     iterations=     7 aa     -1.60163        0.383198       -0.420111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03348320     iterations=     7 aa     -2.26409         1.52143       -0.553756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70351730     iterations=    12 aa     -2.37636       -0.866583         1.27502    
guidesymopt> BEST orientation guidesym value     -21.28011436     for aa     0.5748814878        0.7176902051       -0.5033761681E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1502588     RMS=    0.6410923239E-02
guidesymcheck> mean and sd:         0.3969721662        0.3865802848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3703103151        0.3316197407 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34862 E=    -118.880671715773     steps=  105 RMS= 0.79051E-02 Markov E=    -120.150258757008     t=     2119.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34863 E=    -120.288428670720     steps=   96 RMS= 0.65610E-02 Markov E=    -120.150258757008     t=     2119.1
guidesymopt> initial guidesym value for identity orientation=    -20.03622295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35359355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42679729     iterations=    12 aa    -0.117429         2.14091         2.28649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36998838     iterations=    16 aa    -0.662856       -0.803571        0.192263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67811342     iterations=     8 aa    -0.876559         1.98685       -0.319396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52089095     iterations=    14 aa     -1.07916       -0.510184E-01     1.31161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28928005     iterations=    11 aa     -1.54572       -0.233386        -1.76856    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35359355     iterations=    18 aa     -1.64775        -1.50560       -0.202893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23568936     iterations=     8 aa     0.289556        0.871450E-02    -1.29863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42679729     iterations=    10 aa     -1.63586        0.212382E-02   -0.934134E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39089371     iterations=     8 aa    -0.841767        0.266760         1.25395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92589328     iterations=     4 aa     -2.63709        0.144929         1.59392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25277245     iterations=    17 aa     -1.55702        -1.01225        -1.58555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17092619     iterations=    11 aa     0.770687        -1.54523        0.324404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67811342     iterations=     8 aa     -1.63146         1.41604        0.189388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48116903     iterations=    11 aa    -0.921190        0.152328E-01    -1.26572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36998838     iterations=    15 aa     -1.12327       -0.712122E-01    -1.28435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36998838     iterations=    13 aa     -1.11477       -0.993550E-01    -1.23883    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35359355     iterations=    13 aa     0.552614        0.732058       -0.249551E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48116903     iterations=    12 aa     0.206604        -1.02659         2.05466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17932973     iterations=    12 aa    -0.829291        -1.75814       -0.734876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48116903     iterations=    11 aa    -0.887249       -0.117744       -0.989916    
guidesymopt> BEST orientation guidesym value     -21.35359355     for aa     0.5526143306        0.7320577104       -0.2495505082E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2884287     RMS=    0.6560951276E-02
guidesymcheck> mean and sd:         0.3706747357        0.3871936608 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.1982948929        2.1982948929       -3.3547238100
guidesymcheck> mean and sd:         0.3457753491        0.3053113343 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34864 E=    -119.756699660361     steps=  111 RMS= 0.73772E-02 Markov E=    -120.288428670720     t=     2119.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34865 E=    -119.645416130985     steps=   64 RMS= 0.60960E-02 Markov E=    -120.288428670720     t=     2119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34866 E=    -118.450563919735     steps=   96 RMS= 0.48712E-02 Markov E=    -120.288428670720     t=     2119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34867 E=    -120.098105011868     steps=   97 RMS= 0.69939E-02 Markov E=    -120.288428670720     t=     2119.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34868 E=    -119.282521283473     steps=   64 RMS= 0.60094E-02 Markov E=    -120.288428670720     t=     2119.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34869 E=    -119.579140357129     steps=  101 RMS= 0.55405E-02 Markov E=    -120.288428670720     t=     2119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34870 E=    -120.285965612217     steps=   69 RMS= 0.77541E-02 Markov E=    -120.288428670720     t=     2119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34871 E=    -119.630470528709     steps=   82 RMS= 0.71630E-02 Markov E=    -120.285965612217     t=     2119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34872 E=    -120.286686721583     steps=   57 RMS= 0.78626E-02 Markov E=    -120.285965612217     t=     2119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34873 E=    -119.601697943985     steps=   69 RMS= 0.79219E-02 Markov E=    -120.286686721583     t=     2119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34874 E=    -119.032788383015     steps=   92 RMS= 0.70065E-02 Markov E=    -120.286686721583     t=     2119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34875 E=    -119.339446270354     steps=  127 RMS= 0.69219E-02 Markov E=    -120.286686721583     t=     2119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34876 E=    -119.866903831058     steps=  146 RMS= 0.64144E-02 Markov E=    -120.286686721583     t=     2119.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34877 E=    -119.185619970445     steps=  118 RMS= 0.74735E-02 Markov E=    -120.286686721583     t=     2119.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34878 E=    -119.312881747868     steps=   69 RMS= 0.61285E-02 Markov E=    -120.286686721583     t=     2120.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34879 E=    -118.624728420155     steps=   81 RMS= 0.67652E-02 Markov E=    -120.286686721583     t=     2120.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34880 E=    -119.885257318637     steps=   83 RMS= 0.75881E-02 Markov E=    -120.286686721583     t=     2120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34881 E=    -118.145874225119     steps=  140 RMS= 0.78380E-02 Markov E=    -120.286686721583     t=     2120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34882 E=    -119.521396230782     steps=   87 RMS= 0.67913E-02 Markov E=    -120.286686721583     t=     2120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34883 E=    -120.285429038013     steps=   64 RMS= 0.78575E-02 Markov E=    -120.286686721583     t=     2120.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34884 E=    -119.538599144506     steps=   91 RMS= 0.78272E-02 Markov E=    -120.285429038013     t=     2120.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34885 E=    -119.884300086194     steps=   72 RMS= 0.69853E-02 Markov E=    -120.285429038013     t=     2120.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34886 E=    -118.547323408014     steps=  113 RMS= 0.68495E-02 Markov E=    -120.285429038013     t=     2120.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34887 E=    -120.287824318468     steps=   58 RMS= 0.66342E-02 Markov E=    -120.285429038013     t=     2120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34888 E=    -120.286076080813     steps=   61 RMS= 0.73243E-02 Markov E=    -120.287824318468     t=     2120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34889 E=    -119.845285722017     steps=   61 RMS= 0.54012E-02 Markov E=    -120.286076080813     t=     2120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34890 E=    -119.393942462355     steps=  109 RMS= 0.70159E-02 Markov E=    -120.286076080813     t=     2120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34891 E=    -119.456532228381     steps=   83 RMS= 0.59636E-02 Markov E=    -120.286076080813     t=     2120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34892 E=    -119.477744167760     steps=   72 RMS= 0.67832E-02 Markov E=    -120.286076080813     t=     2120.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34893 E=    -119.678640769035     steps=   89 RMS= 0.49511E-02 Markov E=    -120.286076080813     t=     2120.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34894 E=    -119.397730693557     steps=   86 RMS= 0.62172E-02 Markov E=    -120.286076080813     t=     2120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34895 E=    -119.382483982311     steps=  123 RMS= 0.58143E-02 Markov E=    -120.286076080813     t=     2120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34896 E=    -119.007875032726     steps=  121 RMS= 0.78047E-02 Markov E=    -120.286076080813     t=     2120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34897 E=    -120.286940106206     steps=   57 RMS= 0.74611E-02 Markov E=    -120.286076080813     t=     2121.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34898 E=    -119.897608292262     steps=   64 RMS= 0.71723E-02 Markov E=    -120.286940106206     t=     2121.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34899 E=    -118.731723190329     steps=  100 RMS= 0.76380E-02 Markov E=    -120.286940106206     t=     2121.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34900 E=    -119.049371494510     steps=  107 RMS= 0.67483E-02 Markov E=    -120.286940106206     t=     2121.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34901 E=    -120.288357086921     steps=   66 RMS= 0.63699E-02 Markov E=    -120.286940106206     t=     2121.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34902 E=    -118.518896691814     steps=   97 RMS= 0.60204E-02 Markov E=    -120.288357086921     t=     2121.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34903 E=    -120.134280624851     steps=   57 RMS= 0.78159E-02 Markov E=    -120.288357086921     t=     2121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34904 E=    -118.158146823284     steps=  131 RMS= 0.48970E-02 Markov E=    -120.288357086921     t=     2121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34905 E=    -119.321202455658     steps=  114 RMS= 0.78754E-02 Markov E=    -120.288357086921     t=     2121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34906 E=    -120.288739234401     steps=   62 RMS= 0.56220E-02 Markov E=    -120.288357086921     t=     2121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34907 E=    -120.286614462311     steps=   55 RMS= 0.74839E-02 Markov E=    -120.288739234401     t=     2121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34908 E=    -119.646426438621     steps=   65 RMS= 0.78782E-02 Markov E=    -120.286614462311     t=     2121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34909 E=    -119.815368295626     steps=   91 RMS= 0.55930E-02 Markov E=    -120.286614462311     t=     2121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34910 E=    -119.217186414718     steps=   71 RMS= 0.51487E-02 Markov E=    -120.286614462311     t=     2121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34911 E=    -120.288569419797     steps=   67 RMS= 0.53077E-02 Markov E=    -120.286614462311     t=     2121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34912 E=    -119.186081039136     steps=   95 RMS= 0.68059E-02 Markov E=    -120.288569419797     t=     2121.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34913 E=    -119.528095044004     steps=   61 RMS= 0.79786E-02 Markov E=    -120.288569419797     t=     2121.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34914 E=    -119.880254994016     steps=   79 RMS= 0.70779E-02 Markov E=    -120.288569419797     t=     2121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34915 E=    -119.278733874581     steps=   85 RMS= 0.78871E-02 Markov E=    -120.288569419797     t=     2121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34916 E=    -119.738280321688     steps=   71 RMS= 0.63087E-02 Markov E=    -120.288569419797     t=     2121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34917 E=    -119.718833055547     steps=   63 RMS= 0.79144E-02 Markov E=    -120.288569419797     t=     2121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34918 E=    -119.199697004204     steps=  162 RMS= 0.68774E-02 Markov E=    -120.288569419797     t=     2122.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34919 E=    -120.287368960247     steps=   57 RMS= 0.60640E-02 Markov E=    -120.288569419797     t=     2122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34920 E=    -119.464766905712     steps=   79 RMS= 0.74517E-02 Markov E=    -120.287368960247     t=     2122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34921 E=    -119.601255675987     steps=   86 RMS= 0.50679E-02 Markov E=    -120.287368960247     t=     2122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34922 E=    -119.772273315342     steps=  116 RMS= 0.78467E-02 Markov E=    -120.287368960247     t=     2122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34923 E=    -119.649240431706     steps=   90 RMS= 0.72948E-02 Markov E=    -120.287368960247     t=     2122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34924 E=    -119.515585489279     steps=   65 RMS= 0.76669E-02 Markov E=    -120.287368960247     t=     2122.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34925 E=    -119.211320497384     steps=   93 RMS= 0.66785E-02 Markov E=    -120.287368960247     t=     2122.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34926 E=    -119.650707134399     steps=   93 RMS= 0.69853E-02 Markov E=    -120.287368960247     t=     2122.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34927 E=    -118.857397240100     steps=   83 RMS= 0.68822E-02 Markov E=    -120.287368960247     t=     2122.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34928 E=    -119.338965080798     steps=  111 RMS= 0.74502E-02 Markov E=    -120.287368960247     t=     2122.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34929 E=    -119.034114539020     steps=   99 RMS= 0.78432E-02 Markov E=    -120.287368960247     t=     2122.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34930 E=    -118.761605308085     steps=   96 RMS= 0.66733E-02 Markov E=    -120.287368960247     t=     2122.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34931 E=    -119.959107914049     steps=  159 RMS= 0.69312E-02 Markov E=    -120.287368960247     t=     2122.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34932 E=    -120.287058741160     steps=   62 RMS= 0.78589E-02 Markov E=    -120.287368960247     t=     2122.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34933 E=    -120.110559863792     steps=   77 RMS= 0.57095E-02 Markov E=    -120.287058741160     t=     2122.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34934 E=    -119.650445994706     steps=  124 RMS= 0.61862E-02 Markov E=    -120.287058741160     t=     2122.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34935 E=    -119.990690397353     steps=   58 RMS= 0.73692E-02 Markov E=    -120.287058741160     t=     2122.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34936 E=    -120.286459614091     steps=   85 RMS= 0.75011E-02 Markov E=    -120.287058741160     t=     2123.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34937 E=    -119.043987095694     steps=  121 RMS= 0.66042E-02 Markov E=    -120.286459614091     t=     2123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34938 E=    -119.941484597045     steps=   77 RMS= 0.65847E-02 Markov E=    -120.286459614091     t=     2123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34939 E=    -120.287378286603     steps=   55 RMS= 0.77538E-02 Markov E=    -120.286459614091     t=     2123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34940 E=    -118.198168258941     steps=   86 RMS= 0.68506E-02 Markov E=    -120.287378286603     t=     2123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34941 E=    -118.908112454301     steps=   87 RMS= 0.67714E-02 Markov E=    -120.287378286603     t=     2123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34942 E=    -119.686863183446     steps=   61 RMS= 0.76066E-02 Markov E=    -120.287378286603     t=     2123.3
guidesymopt> initial guidesym value for identity orientation=    -20.22209855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59559378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56313814     iterations=    10 aa    -0.280771        -1.03317        0.897391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20513495     iterations=     8 aa     -1.92571       -0.624423        -1.56673    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76231560     iterations=    12 aa     -1.12679        -2.43343        -1.29651    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96332155     iterations=     9 aa     -2.16420        -1.59034         1.45780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39757293     iterations=    10 aa      1.78868       -0.800613         1.56794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38163907     iterations=     8 aa      1.86396         1.15419         1.18269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98694302     iterations=    10 aa     0.127653         2.04686        -1.46272    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25758929     iterations=     9 aa      1.07032       -0.364440E-01    -1.76023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59559378     iterations=     7 aa     -1.10946        0.156565        -2.08757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56313814     iterations=    12 aa     0.379185        -1.17769         1.91770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07413117     iterations=     8 aa     -1.60847       -0.445759         1.87682    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25758929     iterations=     9 aa     0.361193        -2.33616        0.844108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99666972     iterations=     9 aa    -0.613023       -0.419639        0.960906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15456421     iterations=     9 aa     0.770569        -1.62621        -1.15062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08748698     iterations=     9 aa    -0.698032E-01   -0.574630        -1.73504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93140695     iterations=    12 aa     -1.64282       -0.381046       -0.389617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41406250     iterations=    10 aa    -0.969092         1.53050         1.11615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46791913     iterations=    14 aa     0.566714        0.132568       -0.969481    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25758929     iterations=    18 aa     0.500102        -2.33335        0.898463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29546033     iterations=    12 aa      1.97854        0.805466       -0.862060    
guidesymopt> BEST orientation guidesym value     -21.25758929     for aa      1.070321775       -0.3644395063E-01    -1.760226636     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6868632     RMS=    0.7606568859E-02
guidesymcheck> mean and sd:         0.3695908488        0.3810511742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.0554998311        2.0554998311       -3.0911344660
guidesymcheck> mean and sd:         0.3719189625        0.3606892337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5695910661        2.2078138502       -2.7067500916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34943 E=    -118.865828755004     steps=   64 RMS= 0.63944E-02 Markov E=    -119.686863183446     t=     2123.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34944 E=    -119.849372026865     steps=  144 RMS= 0.79313E-02 Markov E=    -119.686863183446     t=     2123.4
guidesymopt> initial guidesym value for identity orientation=    -20.01388113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29724716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29724716     iterations=    14 aa     0.387129        0.881943        0.499552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20004037     iterations=    25 aa     -1.82364        0.518368        -2.36780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62444753     iterations=    10 aa      2.18994        0.774448         1.13032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61914435     iterations=    11 aa      2.42460       -0.783737        -1.17525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20004037     iterations=    13 aa      1.50409         1.11663       -0.827387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26403661     iterations=     9 aa      2.58836        -1.85986       -0.292400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02656016     iterations=    12 aa      1.02920        0.296523         1.20271    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29724716     iterations=    10 aa     -2.20911       -0.569118       -0.697096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39037010     iterations=     9 aa     -2.32595       -0.108514        0.724620    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29724716     iterations=    10 aa     -2.25245       -0.453580       -0.752074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10818193     iterations=     9 aa     0.400178         1.27230       -0.676662    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62444753     iterations=    24 aa     -1.05443        0.247060        0.760399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10818193     iterations=    11 aa     -2.52568       -0.150944        -1.92871    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29724716     iterations=    15 aa     0.775162        0.569308       -0.466797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44718283     iterations=     9 aa      1.11267         2.31058        -1.08696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08090870     iterations=    20 aa    -0.452728        -1.77284       -0.212420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14244304     iterations=    13 aa     0.283983         2.01721         1.02029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61914435     iterations=     8 aa     -1.09175        0.777940        -2.68647    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29724716     iterations=    10 aa     0.385358E-01    -2.30168        0.765710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10616268     iterations=     9 aa     -1.36479         1.82693        -1.50584    
guidesymopt> BEST orientation guidesym value     -21.29724716     for aa     0.3853580724E-01    -2.301681930        0.7657098759     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8493720     RMS=    0.7931297697E-02
guidesymcheck> mean and sd:         0.3653925354        0.3197864445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6408487569        1.6408487569       -3.4707681953
guidesymcheck> mean and sd:         0.3701910268        0.3120640608 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34945 E=    -120.194580305074     steps=   59 RMS= 0.69582E-02 Markov E=    -119.849372026865     t=     2123.5
guidesymopt> initial guidesym value for identity orientation=    -20.11307345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27625619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53415782     iterations=    10 aa      1.38524         2.35621        -1.36486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98501737     iterations=     8 aa     0.236691         1.02074        -2.72008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17859340     iterations=    10 aa     -1.60368       -0.227616        -1.78725    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27625619     iterations=    13 aa      1.03324        -2.27876         1.15213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46660534     iterations=    12 aa    -0.270103        0.695003       -0.435209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48957374     iterations=    20 aa     0.152891         2.28240        0.621642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12887772     iterations=     7 aa     -1.36684       -0.803592         1.39141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48957374     iterations=    11 aa      2.45877       -0.405056        -1.10838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61109043     iterations=    13 aa     -2.34737       -0.751863         1.28365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53415782     iterations=    16 aa      1.01050        0.131922         1.39627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57746081     iterations=    17 aa      1.05984        -1.85561       -0.480976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61109043     iterations=     8 aa     0.304774        -1.00069       -0.713397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48957374     iterations=     9 aa     -1.10309        0.139023        -1.93216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48957374     iterations=    18 aa      2.38142        0.148881       -0.911555    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27625619     iterations=    17 aa      1.74749        -2.03525         1.34785    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27625619     iterations=    14 aa     0.451663        0.832783        0.388405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57746081     iterations=    16 aa     -1.07438        0.150375        0.922466    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27625619     iterations=    10 aa    -0.167485        -2.28603        0.690295    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27625619     iterations=    14 aa     -1.79119        -1.30003       -0.263145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48957374     iterations=    16 aa     -2.69435         1.27225         1.46248    
guidesymopt> BEST orientation guidesym value     -21.27625619     for aa      1.747485312        -2.035246922         1.347853772     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1945803     RMS=    0.6958220794E-02
guidesymcheck> mean and sd:         0.3815327326        0.3203089001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7481224163        1.7481224163       -3.3489542039
guidesymcheck> mean and sd:         0.3743818182        0.3025243675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5703741239        2.4015483092       -3.2917486802
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34946 E=    -119.250483317901     steps=   85 RMS= 0.61083E-02 Markov E=    -120.194580305074     t=     2123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34947 E=    -119.775922792982     steps=  113 RMS= 0.73078E-02 Markov E=    -120.194580305074     t=     2123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34948 E=    -120.001132491517     steps=   66 RMS= 0.55614E-02 Markov E=    -120.194580305074     t=     2123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34949 E=    -119.745865182329     steps=  102 RMS= 0.76469E-02 Markov E=    -120.194580305074     t=     2123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34950 E=    -120.183407550580     steps=   70 RMS= 0.72846E-02 Markov E=    -120.194580305074     t=     2123.8
guidesymopt> initial guidesym value for identity orientation=    -20.14896170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25986808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60312830     iterations=    11 aa     0.369915       -0.966562       -0.586102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27763988     iterations=    16 aa    -0.129811       -0.811995E-01    -1.22500    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25986808     iterations=    11 aa     0.785975        0.529909       -0.504962    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25986808     iterations=    13 aa      1.08237       -0.909556        -2.79389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42390939     iterations=    15 aa    -0.665500        0.372693        0.859571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22171558     iterations=     4 aa    -0.904514        -1.61151        0.464389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34277888     iterations=     9 aa     -1.63407        -1.18662        0.392404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42390939     iterations=    10 aa    -0.234138        -2.49579       -0.626695    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25986808     iterations=     8 aa      1.12161       -0.541313        -2.38157    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25986808     iterations=    18 aa      3.62345        0.914630         1.09706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27763988     iterations=    30 aa     0.150062E-02   -0.147759        0.815300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96760542     iterations=    11 aa      1.94417       -0.318899       -0.652983    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25986808     iterations=    16 aa     -1.59440        0.669421         3.25736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17898943     iterations=    10 aa     -1.58097         1.45082         1.55934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42390939     iterations=    15 aa    -0.616334        -2.48073       -0.744585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86438156     iterations=    18 aa     -2.51012         1.07258        0.105241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42390939     iterations=    15 aa     0.454695        0.792344        -2.13644    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42390939     iterations=    12 aa    -0.344079        -2.49644       -0.661709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17898943     iterations=     8 aa     0.798793        -1.27726         1.49473    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25986808     iterations=    14 aa      1.03130        0.802865E-01    -1.44988    
guidesymopt> BEST orientation guidesym value     -21.25986808     for aa      1.121611373       -0.5413131306        -2.381570758     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1834076     RMS=    0.7284640013E-02
guidesymcheck> mean and sd:         0.3830441217        0.3146908469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6211157763        1.6211157763       -3.3047464629
guidesymcheck> mean and sd:         0.3880125185        0.3234853376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6828160583        2.4942818959       -3.2786189271
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34951 E=    -119.348400361206     steps=   74 RMS= 0.72444E-02 Markov E=    -120.183407550580     t=     2123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34952 E=    -120.183900149687     steps=   55 RMS= 0.74049E-02 Markov E=    -120.183407550580     t=     2123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34953 E=    -119.649265448439     steps=   65 RMS= 0.56500E-02 Markov E=    -120.183900149687     t=     2123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34954 E=    -118.853326645462     steps=   85 RMS= 0.78300E-02 Markov E=    -120.183900149687     t=     2124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34955 E=    -120.182891165242     steps=   87 RMS= 0.73383E-02 Markov E=    -120.183900149687     t=     2124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34956 E=    -118.778773892385     steps=   97 RMS= 0.58581E-02 Markov E=    -120.182891165242     t=     2124.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34957 E=    -119.384271315173     steps=   75 RMS= 0.70685E-02 Markov E=    -120.182891165242     t=     2124.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34958 E=    -120.297915312300     steps=   78 RMS= 0.57717E-02 Markov E=    -120.182891165242     t=     2124.2
guidesymopt> initial guidesym value for identity orientation=    -20.12649449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15292888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29337863     iterations=     9 aa     -1.75672       -0.705835        0.137031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17692118     iterations=     7 aa    -0.735770E-01   -0.132146        0.157468    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15292888     iterations=    10 aa     -1.84552        -1.25768       -0.328325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56406603     iterations=    22 aa     0.446001         1.30355        -2.17250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56406603     iterations=    17 aa     -2.12352        -1.91442        -1.68741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17692118     iterations=     8 aa    -0.146824E-01   -0.156707        0.985063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52817758     iterations=    12 aa     0.252919       -0.831790       -0.796997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27713269     iterations=    19 aa    -0.112445        -1.05505         1.13307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17528038     iterations=     8 aa      1.41668         1.17260       -0.756187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45939395     iterations=    17 aa     -2.33514       -0.806541        0.987184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00015480     iterations=     8 aa      2.28927        0.530192E-01     2.10289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21937637     iterations=    16 aa     -1.64435        0.444876       -0.445410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17528038     iterations=     9 aa      1.49309       -0.981500         2.13520    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15292888     iterations=     7 aa     -1.33047        -1.76915        0.329127E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52817758     iterations=    15 aa     -2.02720         1.13285        0.349402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45939395     iterations=     9 aa     0.428588       -0.814406       -0.804915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52817758     iterations=    15 aa     -2.48335       -0.212391        0.902141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56406603     iterations=     9 aa      1.73683        -1.11478        0.114144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45939395     iterations=    15 aa     0.116099       -0.982989        -1.48110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56406603     iterations=    28 aa      1.73797        -1.11308        0.115372    
guidesymopt> BEST orientation guidesym value     -21.15292888     for aa     -1.845516296        -1.257683622       -0.3283249817     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2979153     RMS=    0.5771741929E-02
guidesymcheck> mean and sd:         0.3793892486        0.2826279904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3929525129        1.3929525129       -3.4221636959
guidesymcheck> mean and sd:         0.3784153333        0.2637909792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34959 E=    -119.757666055763     steps=   81 RMS= 0.79434E-02 Markov E=    -120.297915312300     t=     2124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34960 E=    -119.121805080884     steps=  101 RMS= 0.65744E-02 Markov E=    -120.297915312300     t=     2124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34961 E=    -120.008506944756     steps=   85 RMS= 0.69204E-02 Markov E=    -120.297915312300     t=     2124.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34962 E=    -119.225762068519     steps=   75 RMS= 0.66810E-02 Markov E=    -120.297915312300     t=     2124.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34963 E=    -119.122153349868     steps=   82 RMS= 0.70525E-02 Markov E=    -120.297915312300     t=     2124.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34964 E=    -118.875177212721     steps=   89 RMS= 0.72087E-02 Markov E=    -120.297915312300     t=     2124.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34965 E=    -120.298119889342     steps=   75 RMS= 0.51763E-02 Markov E=    -120.297915312300     t=     2124.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34966 E=    -119.932253218293     steps=  105 RMS= 0.69441E-02 Markov E=    -120.298119889342     t=     2124.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34967 E=    -120.060649281029     steps=  106 RMS= 0.61682E-02 Markov E=    -120.298119889342     t=     2124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34968 E=    -119.995014836848     steps=   83 RMS= 0.75750E-02 Markov E=    -120.298119889342     t=     2124.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34969 E=    -120.334297021780     steps=   91 RMS= 0.73046E-02 Markov E=    -120.298119889342     t=     2124.8
guidesymopt> initial guidesym value for identity orientation=    -19.93627113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36272554    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18631125     iterations=     7 aa     0.767071        -1.18322         2.32646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95073151     iterations=     7 aa      1.48534        -1.81684        -1.40512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08987800     iterations=     7 aa    -0.388564         1.64067        -1.63163    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92049578     iterations=    28 aa     -2.41351        0.281837E-01   -0.960996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04370817     iterations=     8 aa     0.884661        -1.37939        -2.14856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95073151     iterations=     8 aa      1.70797         1.06032        0.322926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78989627     iterations=    13 aa    -0.165897        -1.37857       -0.491826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18631125     iterations=    11 aa      2.26190       -0.866974        -1.32032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02078128     iterations=     9 aa     -1.14885         1.09315        -1.08317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46300791     iterations=    21 aa     0.979912       -0.102937         1.45458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98272379     iterations=    12 aa      2.97782       -0.993804       -0.976195E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95073151     iterations=    12 aa      2.00869        0.949420E-01   -0.329370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46300791     iterations=    24 aa     -2.45906       -0.235838        0.985047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36272554     iterations=    15 aa      2.17165         1.47431         1.30963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88457960     iterations=    10 aa    -0.574818         1.23780        0.936075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36272554     iterations=     7 aa      2.02484       -0.905678        0.361766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36272554     iterations=    11 aa      2.31562        0.915712         1.14912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59563015     iterations=     8 aa    -0.655327        -2.18954       -0.401710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67635144     iterations=     7 aa    -0.850143        -1.68523        -1.53766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88772991     iterations=    10 aa      1.77833        0.892903        0.842969    
guidesymopt> BEST orientation guidesym value     -20.92049578     for aa     -2.413506514        0.2818372401E-01   -0.9609958733     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3342970     RMS=    0.7304583931E-02
guidesymcheck> mean and sd:         0.4029764047        0.3114301598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4781981628        1.4781981628       -3.0510777526
guidesymcheck> mean and sd:         0.4057047524        0.3044675562 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34970 E=    -120.334983471341     steps=   79 RMS= 0.57603E-02 Markov E=    -120.334297021780     t=     2124.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34971 E=    -120.156185130300     steps=   62 RMS= 0.79277E-02 Markov E=    -120.334983471341     t=     2124.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34972 E=    -119.195039316125     steps=  154 RMS= 0.59231E-02 Markov E=    -120.334983471341     t=     2125.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34973 E=    -119.524874833499     steps=  112 RMS= 0.72476E-02 Markov E=    -120.334983471341     t=     2125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34974 E=    -118.786203712513     steps=  162 RMS= 0.72031E-02 Markov E=    -120.334983471341     t=     2125.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34975 E=    -119.644019522428     steps=  118 RMS= 0.79250E-02 Markov E=    -120.334983471341     t=     2125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34976 E=    -120.024255690770     steps=  116 RMS= 0.70788E-02 Markov E=    -120.334983471341     t=     2125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34977 E=    -119.828596427661     steps=   62 RMS= 0.76316E-02 Markov E=    -120.334983471341     t=     2125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34978 E=    -119.324400702238     steps=  117 RMS= 0.75233E-02 Markov E=    -120.334983471341     t=     2125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34979 E=    -120.333899908080     steps=   62 RMS= 0.76114E-02 Markov E=    -120.334983471341     t=     2125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34980 E=    -119.637322100411     steps=   67 RMS= 0.73952E-02 Markov E=    -120.333899908080     t=     2125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34981 E=    -119.785041711579     steps=  105 RMS= 0.78240E-02 Markov E=    -120.333899908080     t=     2125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34982 E=    -119.565293428287     steps=  133 RMS= 0.78935E-02 Markov E=    -120.333899908080     t=     2125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34983 E=    -119.537038728490     steps=  106 RMS= 0.79126E-02 Markov E=    -120.333899908080     t=     2125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34984 E=    -118.766039347403     steps=  135 RMS= 0.78264E-02 Markov E=    -120.333899908080     t=     2125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34985 E=    -119.782225077821     steps=  136 RMS= 0.77112E-02 Markov E=    -120.333899908080     t=     2125.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34986 E=    -120.337358156745     steps=   64 RMS= 0.73194E-02 Markov E=    -120.333899908080     t=     2125.9
guidesymopt> initial guidesym value for identity orientation=    -19.91233810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91505646    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09647018     iterations=     7 aa      1.30388       -0.712038       -0.463522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28399827     iterations=    15 aa     -1.05213       -0.398979         2.00221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19622311     iterations=    15 aa     -2.44974        -1.03274         1.34432    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67340909     iterations=    10 aa     -1.77966        -1.33077       -0.305028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09647018     iterations=    15 aa     0.490051         2.02385         2.30603    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67340909     iterations=    11 aa     0.787097        0.534729       -0.592333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.36038812     iterations=     8 aa      1.68397        0.729120         1.69891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28399827     iterations=    12 aa    -0.543650        0.758701       -0.401872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09647018     iterations=    14 aa    -0.836249         1.66025        -1.30395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62586548     iterations=    14 aa      2.50444        0.377355       -0.420689E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70147659     iterations=    26 aa     -2.52212        0.633965         1.65268    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67340909     iterations=    11 aa     -2.34129       -0.255199       -0.861267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09647018     iterations=    10 aa     0.675989        -1.52196        -1.48809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18891352     iterations=    25 aa      2.21754        0.444454       -0.796043    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67340909     iterations=    14 aa      2.51391        -1.46501         1.45963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99993186     iterations=     7 aa     0.873274        0.654721        0.339408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28399827     iterations=     8 aa     -1.04973       -0.475507         2.11293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98221339     iterations=    10 aa    -0.774033       -0.463051         2.37128    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67340909     iterations=    11 aa     -1.23136        -1.83046        0.687371E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84728977     iterations=    12 aa    -0.864152        0.741456        0.648547    
guidesymopt> BEST orientation guidesym value     -20.67340909     for aa     -1.231364714        -1.830456117        0.6873707383E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3373582     RMS=    0.7319445224E-02
guidesymcheck> mean and sd:         0.4438065166        0.3952605469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0493926067        2.0493926067       -3.5584288115
guidesymcheck> mean and sd:         0.4314699135        0.3393439295 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4951959611        1.8069280174       -3.2569044686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34987 E=    -119.318086665052     steps=   98 RMS= 0.66520E-02 Markov E=    -120.337358156745     t=     2126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34988 E=    -118.988891074686     steps=   75 RMS= 0.67233E-02 Markov E=    -120.337358156745     t=     2126.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34989 E=    -120.333595716427     steps=   83 RMS= 0.68914E-02 Markov E=    -120.337358156745     t=     2126.1
guidesymopt> initial guidesym value for identity orientation=    -19.89213456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11086457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84783062     iterations=     8 aa    -0.189782         1.69554        -1.63147    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.13247477     iterations=    11 aa    -0.972510       -0.618585       -0.597961E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10500322     iterations=     9 aa     -1.33610        -1.36527         1.48248    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19327726     iterations=     8 aa      2.12287        -1.82305        -1.49896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10500322     iterations=     9 aa     -1.12114         1.35925       -0.984595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11086457     iterations=    10 aa     0.555920        -2.62430         1.40856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90064994     iterations=     7 aa    -0.124325         1.72981         2.19453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66978101     iterations=     6 aa    -0.604952       -0.210045E-01   -0.314002    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.30995858     iterations=    11 aa     -1.30196        -2.30158        -1.29445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92822287     iterations=    21 aa    -0.113635         2.39714         1.55225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18337625     iterations=    19 aa     0.238006         2.29353       -0.755867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19327726     iterations=    14 aa    -0.770768         2.26701         1.08174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71554854     iterations=    23 aa      1.03481         1.74631       -0.440820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84783062     iterations=     9 aa     -1.47814       -0.671772         1.36033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18721656     iterations=    11 aa      1.04184         2.35934        -1.05211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96635556     iterations=     7 aa    -0.834275E-01    -1.66031       -0.137686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92822287     iterations=    14 aa    -0.766876       -0.981851         1.05708    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66322777     iterations=    24 aa    -0.108177         1.02926         1.38591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30995858     iterations=    12 aa     -1.05060        -2.35893        -1.23106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87021515     iterations=    11 aa      1.10417         1.89078         1.43647    
guidesymopt> BEST orientation guidesym value     -20.66322777     for aa    -0.1081774311         1.029263631         1.385911985     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3335957     RMS=    0.6891392363E-02
guidesymcheck> mean and sd:         0.4518242709        0.3864618000 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.6635495352        1.6635495352       -3.2609335591
      53        1.8273178341        1.8273178341       -3.4097402714
guidesymcheck> suggest replacing atom       53 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34990 E=     -118.8591368538 steps=  103 RMS= 0.42197E-02                               t=     2126.2
guidesymcheck> suggest replacing atom       14 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34991 E=     -120.3347811021 steps=   32 RMS= 0.75586E-02                               t=     2126.2
guidesymcheck> mean and sd:         0.4427148585        0.3946319659 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7277155290        2.8985028757       -3.0598607902
      48        1.9333769697        2.8514050688       -3.5587043639
guidesymcheck> suggest replacing atom       48 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34992 E=     -118.9877183009 steps=  109 RMS= 0.71445E-02                               t=     2126.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      34993 E=     -119.6796382258 steps=   75 RMS= 0.77976E-02                               t=     2126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34994 E=    -118.861490523386     steps=  170 RMS= 0.63190E-02 Markov E=    -120.333595716427     t=     2126.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34995 E=    -120.176634918505     steps=   65 RMS= 0.63690E-02 Markov E=    -120.333595716427     t=     2126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34996 E=    -119.733519873234     steps=   97 RMS= 0.75757E-02 Markov E=    -120.333595716427     t=     2126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34997 E=    -120.334531935453     steps=   60 RMS= 0.67736E-02 Markov E=    -120.333595716427     t=     2126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34998 E=    -119.646601756552     steps=   76 RMS= 0.70403E-02 Markov E=    -120.334531935453     t=     2126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      34999 E=    -120.335049644577     steps=   81 RMS= 0.73484E-02 Markov E=    -120.334531935453     t=     2126.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35000 E=    -120.297252828812     steps=   94 RMS= 0.70731E-02 Markov E=    -120.335049644577     t=     2126.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35001 E=    -119.455611785755     steps=  116 RMS= 0.75858E-02 Markov E=    -120.335049644577     t=     2126.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35002 E=    -119.880824651559     steps=   85 RMS= 0.70817E-02 Markov E=    -120.335049644577     t=     2126.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35003 E=    -119.366082338156     steps=   75 RMS= 0.63362E-02 Markov E=    -120.335049644577     t=     2126.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35004 E=    -119.401569047563     steps=  141 RMS= 0.72582E-02 Markov E=    -120.335049644577     t=     2127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35005 E=    -120.335315771694     steps=   54 RMS= 0.63661E-02 Markov E=    -120.335049644577     t=     2127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35006 E=    -118.766666070127     steps=   92 RMS= 0.73181E-02 Markov E=    -120.335315771694     t=     2127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35007 E=    -120.334577267724     steps=   54 RMS= 0.63618E-02 Markov E=    -120.335315771694     t=     2127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35008 E=    -119.141383208688     steps=  114 RMS= 0.60160E-02 Markov E=    -120.334577267724     t=     2127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35009 E=    -119.761309102088     steps=  145 RMS= 0.57082E-02 Markov E=    -120.334577267724     t=     2127.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35010 E=    -118.660730445902     steps=   88 RMS= 0.67953E-02 Markov E=    -120.334577267724     t=     2127.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35011 E=    -120.350727926263     steps=   59 RMS= 0.57201E-02 Markov E=    -120.334577267724     t=     2127.3
guidesymopt> initial guidesym value for identity orientation=    -19.90358664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91421616    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.98466615     iterations=     8 aa     0.102153        -1.63656       -0.614535E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.98466615     iterations=    10 aa    -0.323189        -1.62728       -0.455604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.55910592     iterations=     7 aa      2.61007        -1.43748       -0.474097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58331566     iterations=     8 aa    -0.535653       -0.303257        0.571481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58010479     iterations=     9 aa     0.164716        -1.23938         2.33409    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.05585183     iterations=     6 aa     0.704394         1.84688         2.12259    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65882318     iterations=    15 aa     -1.64805        -1.29720       -0.139170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00160160     iterations=    11 aa     0.117861        -1.03766        -1.47550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90423990     iterations=    14 aa    -0.401699         2.18924        -1.13887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81197788     iterations=    13 aa     -1.10532         1.09673        -1.86453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71845376     iterations=     9 aa     -1.14964       -0.461481         1.38065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57009287     iterations=    12 aa    -0.523111        0.660478         1.23997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70264022     iterations=    12 aa     -1.17015       -0.931537        -1.84010    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68718411     iterations=    15 aa     -1.04225        -1.94090        0.162557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60192769     iterations=     6 aa    -0.559980        -2.25559        -1.89422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91421616     iterations=    10 aa     0.202720E-01   -0.149449E-01     1.18701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91421616     iterations=    14 aa    -0.920400        -3.02360        0.223226E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94273833     iterations=    12 aa    -0.376121        -1.08058        0.723253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83722774     iterations=    10 aa     -1.92673         2.16033         1.20366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98466615     iterations=    11 aa     0.940146         1.31525        -1.14580    
guidesymopt> BEST orientation guidesym value     -20.68718411     for aa     -1.042246495        -1.940899708        0.1625569051     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3507279     RMS=    0.5720123283E-02
guidesymcheck> mean and sd:         0.4392379608        0.4010401683 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9545835478        1.9545835478       -3.0394209518
      48        1.9550975579        1.9550975579       -3.5618173648
guidesymcheck> suggest replacing atom       48 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35012 E=     -119.5524755216 steps=   93 RMS= 0.65039E-02                               t=     2127.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35013 E=     -119.6133125872 steps=   67 RMS= 0.62895E-02                               t=     2127.5
guidesymcheck> mean and sd:         0.4454752851        0.4002648652 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7424809422        3.6970644900       -2.4269545709
      53        1.9307954673        2.3833973829       -3.6443119931
guidesymcheck> suggest replacing atom       53 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35014 E=     -120.2396426305 steps=   66 RMS= 0.66524E-02                               t=     2127.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35015 E=     -120.3347353173 steps=   55 RMS= 0.63695E-02                               t=     2127.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35016 E=    -119.602417276967     steps=   88 RMS= 0.68804E-02 Markov E=    -120.350727926263     t=     2127.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35017 E=    -119.355325802182     steps=  107 RMS= 0.64572E-02 Markov E=    -120.350727926263     t=     2127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35018 E=    -120.351420497070     steps=   66 RMS= 0.65006E-02 Markov E=    -120.350727926263     t=     2127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35019 E=    -119.933428450899     steps=   73 RMS= 0.74363E-02 Markov E=    -120.351420497070     t=     2127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35020 E=    -120.043029130280     steps=   72 RMS= 0.67221E-02 Markov E=    -120.351420497070     t=     2127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35021 E=    -119.877452497723     steps=  137 RMS= 0.55219E-02 Markov E=    -120.351420497070     t=     2127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35022 E=    -119.767288913974     steps=  114 RMS= 0.64222E-02 Markov E=    -120.351420497070     t=     2127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35023 E=    -119.606824003182     steps=  187 RMS= 0.74397E-02 Markov E=    -120.351420497070     t=     2128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35024 E=    -119.396211024534     steps=  108 RMS= 0.74705E-02 Markov E=    -120.351420497070     t=     2128.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35025 E=    -119.810558150667     steps=   93 RMS= 0.64193E-02 Markov E=    -120.351420497070     t=     2128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35026 E=    -120.297747701159     steps=   74 RMS= 0.70561E-02 Markov E=    -120.351420497070     t=     2128.2
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.90750580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93253736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88799751     iterations=    14 aa     0.262242E-02    -2.80030        -2.05087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20437982     iterations=     9 aa    -0.610685        0.684959       -0.170463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00803187     iterations=    15 aa     0.981424        0.675883         2.30068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04097966     iterations=    12 aa     -1.81318         1.55918        -1.87454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94815500     iterations=    11 aa     0.790443E-02    -1.38174        -1.96994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17315806     iterations=     8 aa     -1.67455         1.95835         1.60021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88799751     iterations=    11 aa      1.27491        -1.82479        -1.59959    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60438737     iterations=    12 aa      3.19398       -0.550394         1.48659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20437982     iterations=    14 aa      1.88751        -1.19306        0.205015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04097966     iterations=    11 aa    -0.495447E-01     1.47383         1.37991    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60438737     iterations=    14 aa      1.04710        -2.23229         1.12615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74530276     iterations=     9 aa     -1.14486       -0.324962         1.30443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61418551     iterations=     9 aa     -1.43070        0.262785         1.68732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93253736     iterations=    18 aa     0.346579E-01   -0.228958E-01     1.82847    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60438737     iterations=    15 aa     0.882333        0.439093       -0.850428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00803187     iterations=    20 aa     0.970795        0.726724         2.36888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02438361     iterations=    13 aa      1.28558         1.37674        -1.26219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61418551     iterations=    10 aa     -1.25583        0.543107         1.31519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05356616     iterations=    13 aa      1.63105       -0.111879        0.111097E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20437982     iterations=    10 aa     0.425455        -2.27688       -0.677844    
guidesymopt> BEST orientation guidesym value     -20.60438737     for aa     0.8823333273        0.4390932107       -0.8504277545     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2977477     RMS=    0.7056102527E-02
guidesymcheck> mean and sd:         0.4512798524        0.4119405404 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.8788387768        1.8788387768       -3.1096910748
      53        1.9787638959        1.9787638959       -3.4114143533
guidesymcheck> suggest replacing atom       53 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35027 E=     -120.2319865316 steps=   50 RMS= 0.74628E-02                               t=     2128.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35028 E=     -120.2968742136 steps=   62 RMS= 0.65121E-02                               t=     2128.3
guidesymcheck> mean and sd:         0.4353233872        0.3896514879 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6835295442        2.0473035927       -3.4215767733
      54        1.8451081778        3.7239469546       -3.1058699629
guidesymcheck> suggest replacing atom       54 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35029 E=     -119.8786170226 steps=  110 RMS= 0.63595E-02                               t=     2128.4
guidesymcheck> suggest replacing atom       48 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35030 E=     -119.1139590212 steps=  107 RMS= 0.76263E-02                               t=     2128.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35031 E=    -119.125699558755     steps=  147 RMS= 0.69907E-02 Markov E=    -120.297747701159     t=     2128.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35032 E=    -120.296292046912     steps=   57 RMS= 0.68116E-02 Markov E=    -120.297747701159     t=     2128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35033 E=    -120.296541867633     steps=   53 RMS= 0.77697E-02 Markov E=    -120.296292046912     t=     2128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35034 E=    -119.656857767705     steps=   95 RMS= 0.61494E-02 Markov E=    -120.296541867633     t=     2128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35035 E=    -119.134868989264     steps=   99 RMS= 0.78305E-02 Markov E=    -120.296541867633     t=     2128.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35036 E=    -120.297372733063     steps=   68 RMS= 0.73872E-02 Markov E=    -120.296541867633     t=     2128.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35037 E=    -120.262924687784     steps=   58 RMS= 0.67081E-02 Markov E=    -120.297372733063     t=     2128.8
guidesymopt> initial guidesym value for identity orientation=    -19.90330590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93272926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.07884019     iterations=    26 aa     -1.35630         1.88654       -0.200859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05109229     iterations=     7 aa     -1.62472        0.405661       -0.376566E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.07884019     iterations=     8 aa     -2.13719        0.949698        0.333243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69341175     iterations=     7 aa     -1.21949        -1.72250        -1.33593    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.19013101     iterations=     8 aa     0.218431        -1.28695         1.66823    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67297008     iterations=    12 aa    -0.690681         1.00648         2.23052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19013101     iterations=    17 aa      2.02148        -1.52600        -1.59862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05857381     iterations=    15 aa      1.91789        0.727294        -1.89578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93272926     iterations=    19 aa      2.36867        -2.08799       -0.642410E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67297008     iterations=     9 aa      1.32342        -2.14499         1.20485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93272926     iterations=    11 aa      1.88551         2.46040       -0.214106E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05857381     iterations=     8 aa    -0.636575E-01    -1.52805       -0.239862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95462804     iterations=    19 aa    -0.393720       -0.681413        0.103898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05526931     iterations=    12 aa      1.26289        0.815439         2.56912    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67297008     iterations=     9 aa     -1.15385        0.854515         2.78133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07835476     iterations=     8 aa     -1.99643        0.799369        -1.54311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04612039     iterations=    28 aa     0.873752E-01     2.35547        0.849089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05857381     iterations=    13 aa     0.543853        -1.43880        0.402772    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67297008     iterations=    11 aa     -1.92498        -1.11997       -0.461319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05109229     iterations=    14 aa     -1.10908         1.39207        -1.00670    
guidesymopt> BEST orientation guidesym value     -20.67297008     for aa    -0.6906806102         1.006479030         2.230522549     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2629247     RMS=    0.6708136894E-02
guidesymcheck> mean and sd:         0.4407035415        0.4013894853 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.8437063020        1.8437063020       -3.1348604665
      53        1.8483484447        1.8483484447       -3.4126866259
guidesymcheck> suggest replacing atom       53 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35038 E=     -120.2340279051 steps=   63 RMS= 0.46472E-02                               t=     2128.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35039 E=     -120.2619935856 steps=   82 RMS= 0.77761E-02                               t=     2128.9
guidesymcheck> mean and sd:         0.4346189800        0.3955615610 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6922725566        2.0306333437       -3.4385719957
      54        2.0447442338        3.8884505357       -3.1347786786
guidesymcheck> suggest replacing atom       54 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35040 E=     -120.2559658442 steps=   73 RMS= 0.55128E-02                               t=     2128.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35041 E=     -118.6659119427 steps=   52 RMS= 0.68515E-02                               t=     2129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35042 E=    -119.706059477101     steps=  143 RMS= 0.69046E-02 Markov E=    -120.262924687784     t=     2129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35043 E=    -119.520838498071     steps=   86 RMS= 0.69558E-02 Markov E=    -120.262924687784     t=     2129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35044 E=    -118.450519965471     steps=   94 RMS= 0.64090E-02 Markov E=    -120.262924687784     t=     2129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35045 E=    -120.030957304257     steps=  182 RMS= 0.75160E-02 Markov E=    -120.262924687784     t=     2129.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35046 E=    -119.684036256917     steps=   71 RMS= 0.71457E-02 Markov E=    -120.262924687784     t=     2129.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35047 E=    -119.533441346230     steps=  109 RMS= 0.38599E-02 Markov E=    -120.262924687784     t=     2129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35048 E=    -119.047090396672     steps=   81 RMS= 0.73612E-02 Markov E=    -120.262924687784     t=     2129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35049 E=    -118.931978739549     steps=   78 RMS= 0.69924E-02 Markov E=    -120.262924687784     t=     2129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35050 E=    -119.124129972038     steps=  114 RMS= 0.78481E-02 Markov E=    -120.262924687784     t=     2129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35051 E=    -120.211426016937     steps=  115 RMS= 0.70033E-02 Markov E=    -120.262924687784     t=     2129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35052 E=    -119.504477877486     steps=  102 RMS= 0.76963E-02 Markov E=    -120.262924687784     t=     2129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35053 E=    -119.771878853559     steps=  118 RMS= 0.62174E-02 Markov E=    -120.262924687784     t=     2129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35054 E=    -117.727689269162     steps=   91 RMS= 0.69350E-02 Markov E=    -120.262924687784     t=     2129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35055 E=    -118.074232545302     steps=  100 RMS= 0.74469E-02 Markov E=    -120.262924687784     t=     2129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35056 E=    -119.658718583635     steps=  109 RMS= 0.74512E-02 Markov E=    -120.262924687784     t=     2129.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35057 E=    -119.265601123497     steps=   76 RMS= 0.73009E-02 Markov E=    -120.262924687784     t=     2129.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35058 E=    -119.854891408843     steps=  108 RMS= 0.68053E-02 Markov E=    -120.262924687784     t=     2130.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35059 E=    -119.651652341536     steps=   70 RMS= 0.71253E-02 Markov E=    -120.262924687784     t=     2130.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35060 E=    -119.791373900582     steps=  165 RMS= 0.47151E-02 Markov E=    -120.262924687784     t=     2130.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35061 E=    -120.298414137527     steps=   78 RMS= 0.65801E-02 Markov E=    -120.262924687784     t=     2130.2
guidesymopt> initial guidesym value for identity orientation=    -20.00066618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05755030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05755030     iterations=    16 aa      1.91962        -1.90643         1.43751    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95374429     iterations=    16 aa    -0.478527        -2.27167         1.72353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39255384     iterations=     8 aa    -0.827654         2.05520       -0.611139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88927728     iterations=    14 aa     -1.84188         2.02689         1.10716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17533019     iterations=    15 aa      2.32728        0.784898E-01    0.825899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94801361     iterations=    11 aa     0.743245        -2.31302       -0.264569    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05755030     iterations=    16 aa     0.629710        0.750476        0.165780E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17500264     iterations=     9 aa     -1.93730        0.352724         1.93170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26050263     iterations=    13 aa     0.678041        -1.21299         2.10503    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05755030     iterations=     8 aa    -0.185094E-03    -2.27459        0.780295    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05755030     iterations=    20 aa    -0.811177        -2.02881        0.364981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00242236     iterations=     8 aa    -0.684785E-02    0.138908E-01    0.576120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09617153     iterations=    10 aa      1.15413         1.14754       -0.831417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99489835     iterations=    11 aa    -0.869839        -1.03909        0.876436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26050263     iterations=    13 aa    -0.612118E-01     2.15934        0.881384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17533019     iterations=    12 aa    -0.616174        0.722799       -0.247917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26050263     iterations=    17 aa     -1.23109       -0.464262E-01    -1.48568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90556302     iterations=    10 aa     -1.11530        -2.59705        -1.46198    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05755030     iterations=    16 aa    -0.826282         1.04403         2.44629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10805696     iterations=    10 aa     -1.36756        0.970800       -0.660477    
guidesymopt> BEST orientation guidesym value     -21.05755030     for aa      1.919615460        -1.906426270         1.437513707     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2984141     RMS=    0.6580137421E-02
guidesymcheck> mean and sd:         0.4046369051        0.3301184978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5946444994        1.5946444994       -3.6158213991
guidesymcheck> mean and sd:         0.3814415956        0.2724327432 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35062 E=    -119.966514519269     steps=  139 RMS= 0.69850E-02 Markov E=    -120.298414137527     t=     2130.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35063 E=    -119.542402561369     steps=  130 RMS= 0.69735E-02 Markov E=    -120.298414137527     t=     2130.4
guidesymopt> initial guidesym value for identity orientation=    -19.96156223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03982271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38591648     iterations=    14 aa    -0.780288        -1.04384        -2.27912    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49465894     iterations=    10 aa     0.638043         2.41870        -1.18567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88535850     iterations=    11 aa    -0.874156        -1.94846        0.412957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89635865     iterations=     7 aa    -0.946521        0.725086        -1.48710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38591648     iterations=     9 aa     -2.36733        -1.04440         1.38201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95025744     iterations=    18 aa      1.48598        0.831538        0.881858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77288045     iterations=    18 aa    -0.958053         1.94929        -1.80866    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88535850     iterations=    13 aa     0.386176        0.986099        0.718091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49465894     iterations=    15 aa     0.737507         2.41379        -1.21581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01057374     iterations=    10 aa      1.40849         2.30489       -0.686465    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02378266     iterations=     8 aa    -0.205413        -1.66152       -0.305573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65596091     iterations=     6 aa      1.04404       -0.978406        0.161469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22829459     iterations=     8 aa     -2.59570        -1.27470       -0.145319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09799678     iterations=    15 aa      1.21128        -1.63827        -1.15201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32346131     iterations=    12 aa    -0.146435        0.937705        -1.05231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49465894     iterations=    12 aa     0.987199        0.877317         2.51224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78911425     iterations=    15 aa      1.00340         2.91690       -0.873532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03982271     iterations=    14 aa      2.41056        -1.89078        0.180642E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49465894     iterations=     9 aa     0.600556       -0.753456       -0.414201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32346131     iterations=    27 aa    -0.121538        0.946102        -1.10236    
guidesymopt> BEST orientation guidesym value     -20.88535850     for aa     0.3861755380        0.9860989571        0.7180905090     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5424026     RMS=    0.6973524124E-02
guidesymcheck> mean and sd:         0.3953238156        0.3250836787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6332112747        1.6332112747       -3.4706878410
guidesymcheck> mean and sd:         0.3841594554        0.3343030410 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.6877449401        1.9327382842       -3.2680508942
      26        1.7772851270        2.8652573541       -2.7276472055
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35064 E=     -118.6431237583 steps=  110 RMS= 0.76716E-02                               t=     2130.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35065 E=     -119.2485618131 steps=  129 RMS= 0.75323E-02                               t=     2130.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35066 E=    -118.762211154976     steps=  141 RMS= 0.66713E-02 Markov E=    -119.542402561369     t=     2130.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35067 E=    -119.342138194316     steps=  146 RMS= 0.72155E-02 Markov E=    -119.542402561369     t=     2130.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35068 E=    -119.887876710740     steps=  138 RMS= 0.71517E-02 Markov E=    -119.542402561369     t=     2130.8
guidesymopt> initial guidesym value for identity orientation=    -20.43163493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16919084    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03399819     iterations=    10 aa     -1.11305       -0.401462         2.16685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03938498     iterations=     8 aa     -1.02547        0.323189        -1.92166    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08214710     iterations=     5 aa      1.63910        0.687795         1.67411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03938498     iterations=    10 aa      2.14451        -1.63170        -1.28174    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03938498     iterations=    19 aa      1.03002         2.02254        0.387906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26773829     iterations=    16 aa     0.461415        -1.49519        0.801291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03938498     iterations=    15 aa    -0.546521       -0.722305        0.343566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03399819     iterations=    15 aa     0.280391        -2.26777       -0.656677    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16919084     iterations=     9 aa     -1.55539        -1.40403       -0.704066E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03938498     iterations=    16 aa      1.98231         1.07230       -0.261965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94560675     iterations=    12 aa     -2.32993       -0.291170         1.11817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26773829     iterations=    13 aa     -2.12904        0.527521        -2.32815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03399819     iterations=     6 aa     -1.11300       -0.400061         2.16494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03938498     iterations=     8 aa     0.237585        -1.05262         1.94013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26773829     iterations=     9 aa      1.52179        0.932971        -1.22533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94560675     iterations=    10 aa     -2.06640        -1.82324         1.56097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48720467     iterations=     7 aa     -1.09685        -1.90781         1.00233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03938498     iterations=    19 aa     -1.65134         2.20584         1.32648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94560675     iterations=     9 aa     -2.22420        0.279354        0.864709    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16919084     iterations=    13 aa     0.961184        0.449589       -0.548336    
guidesymopt> BEST orientation guidesym value     -21.16919084     for aa     0.9611842216        0.4495889528       -0.5483358832     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8878767     RMS=    0.7151693784E-02
guidesymcheck> mean and sd:         0.3733834271        0.2688553767 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4134789861        1.4134789861       -3.0325971652
guidesymcheck> mean and sd:         0.3924171426        0.3186193759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7692497863        2.5166615817       -3.6434932155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35069 E=    -118.334437721027     steps=  130 RMS= 0.72224E-02 Markov E=    -119.887876710740     t=     2130.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35070 E=    -120.508626844923     steps=  211 RMS= 0.72882E-02 Markov E=    -119.887876710740     t=     2131.0
guidesymopt> initial guidesym value for identity orientation=    -19.85813611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29340928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76426228     iterations=     7 aa     -1.30637        0.383509         1.08073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02608770     iterations=     7 aa     -1.48233        0.345567       -0.214931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71468113     iterations=     6 aa      2.01473        0.443404        -1.84032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05771502     iterations=     4 aa    -0.268996        0.241740         2.94171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02608770     iterations=    11 aa      1.57592       -0.412519       -0.248332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79365414     iterations=    11 aa      1.43857         1.76886         1.64515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12326449     iterations=     8 aa    -0.967017        0.131708         1.53455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12326449     iterations=     6 aa      2.52223        0.422586         1.07960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05771502     iterations=     7 aa     -2.44250        -1.58263       -0.123309    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76761697     iterations=    10 aa      1.05984       -0.124774        -1.61770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96598884     iterations=    13 aa     -1.26320        -1.42295         1.20316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29340928     iterations=    17 aa      1.93408        -2.09031        -1.25878    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76761697     iterations=    12 aa     0.301000        0.931683        0.909923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05771502     iterations=     7 aa     -2.97349       -0.106706       -0.283660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29340928     iterations=    14 aa    -0.921274        0.883002E-01    -1.51209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48350934     iterations=    12 aa     0.665425       -0.749219        0.112745    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76761697     iterations=    12 aa     0.245505E-01     1.03830         1.43676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68324588     iterations=     9 aa     -1.67022        0.764493        0.699730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02608770     iterations=    16 aa      1.13898         1.47504         1.49539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05771502     iterations=     7 aa     0.225589        0.113517       -0.919371    
guidesymopt> BEST orientation guidesym value     -20.76761697     for aa     0.3010000440        0.9316830458        0.9099227487     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5086268     RMS=    0.7288175626E-02
guidesymcheck> mean and sd:         0.4250086216        0.3407770934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131418572        0.3192112828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5336461497        2.1768034675       -3.4988729651
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35071 E=    -120.576034660292     steps=  117 RMS= 0.74307E-02 Markov E=    -120.508626844923     t=     2131.1
guidesymopt> initial guidesym value for identity orientation=    -19.96494073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10831137    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87907373     iterations=    12 aa     0.926380        0.204722       -0.980532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02427745     iterations=     9 aa     0.308310       -0.547431        -1.49771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33166645     iterations=    13 aa     -1.07586       -0.685624         2.53477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05333426     iterations=     8 aa      1.06777         1.32182        -2.39912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33166645     iterations=    10 aa     -1.06374       -0.777971         2.64183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12497699     iterations=    20 aa    -0.844559         1.51596        -1.54134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95706149     iterations=    11 aa     0.428469         1.53538       -0.315029    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12497699     iterations=    11 aa     -1.22121        -1.12217         1.28120    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87907373     iterations=     6 aa     -2.28718         1.21422        -1.19216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33166645     iterations=    22 aa      2.37842        0.980438         1.20047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91513294     iterations=    10 aa      1.10008        -1.42275         1.86131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69175813     iterations=    14 aa     0.782154       -0.586864        0.457961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49517659     iterations=    14 aa      2.28427        -1.02145        -1.20009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33166645     iterations=    18 aa    -0.985663        -2.32243        -1.13642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03337360     iterations=     9 aa    -0.299879E-01     2.34495        -2.07010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69175813     iterations=     8 aa      1.16420        0.351056         2.14233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84454913     iterations=    15 aa    -0.536175        0.809668        0.719914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49517659     iterations=    15 aa    -0.960603       -0.265537       -0.874876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84338567     iterations=    12 aa     -1.04058        0.772806       -0.288971    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87907373     iterations=     8 aa     -1.04978        -2.00136        0.369534    
guidesymopt> BEST orientation guidesym value     -20.87907373     for aa     0.9263798221        0.2047219147       -0.9805317686     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5760347     RMS=    0.7430717376E-02
guidesymcheck> mean and sd:         0.3676157944        0.2362473770 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3855866383        0.2750267735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3100201786        1.8798286463       -3.4204066313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35072 E=    -120.221302862399     steps=  157 RMS= 0.70918E-02 Markov E=    -120.576034660292     t=     2131.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35073 E=    -119.915192172161     steps=   76 RMS= 0.69773E-02 Markov E=    -120.576034660292     t=     2131.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35074 E=    -120.643567660284     steps=   62 RMS= 0.79614E-02 Markov E=    -120.576034660292     t=     2131.3
guidesymopt> initial guidesym value for identity orientation=    -20.10929931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07711361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03882256     iterations=    12 aa     -2.22222        0.351228E-01    -2.15569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27870779     iterations=    19 aa    -0.471320E-01    -2.01512        -1.95158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13183967     iterations=     7 aa     -2.87016        0.809469       -0.479935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03882256     iterations=     8 aa    -0.714260         1.42915        0.806379    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07711361     iterations=    16 aa     -2.03561         1.81266        -1.31501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93152564     iterations=    12 aa      1.42480         1.80330       -0.704305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49592313     iterations=    11 aa     0.302734        -2.26074       -0.691751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14276168     iterations=    10 aa    -0.534276         2.09184        -1.85632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07464736     iterations=    11 aa    -0.332894        0.315051        0.441308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72822854     iterations=    12 aa      2.24188        0.296884       -0.706239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15788590     iterations=     9 aa     0.996801E-01   -0.519299       -0.419106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13183967     iterations=     9 aa      1.98398        -2.28504        0.509106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20871768     iterations=    13 aa      1.31587         2.76615       -0.899384E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72822854     iterations=    11 aa      1.77250         1.25965       -0.167551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49592313     iterations=    10 aa     -2.03956        -1.91787        -1.44173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20871768     iterations=     6 aa    -0.403939E-01   -0.949019E-01    -1.21684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15788590     iterations=     7 aa     0.650259       -0.280741E-01     2.18478    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07711361     iterations=    10 aa      1.40952        -2.30744         1.29851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20871768     iterations=     8 aa    -0.167485E-01   -0.977856E-01   -0.751681    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07711361     iterations=    14 aa     -2.36729        0.659774       -0.995338    
guidesymopt> BEST orientation guidesym value     -21.07711361     for aa      1.409516711        -2.307443560         1.298510738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6435677     RMS=    0.7961395886E-02
guidesymcheck> mean and sd:         0.3639836474        0.2771239304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3638823656        1.3638823656       -3.4646634162
guidesymcheck> mean and sd:         0.3563248546        0.2541773501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35075 E=    -120.699734149828     steps=   57 RMS= 0.54151E-02 Markov E=    -120.643567660284     t=     2131.4
guidesymopt> initial guidesym value for identity orientation=    -20.19258849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79595855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28132598     iterations=    19 aa     -2.00417       -0.992419       -0.256701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09850196     iterations=     8 aa     0.254465         1.39100        -1.29005    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28132598     iterations=    14 aa     0.324230        0.902976        0.984983    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65829398     iterations=    11 aa    -0.329616        -2.39956       -0.849583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79595855     iterations=    14 aa     -1.04513        0.921816        -2.65311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65829398     iterations=     7 aa    -0.884976        -2.36028        -1.03647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04793118     iterations=    13 aa    -0.278957       -0.595363        -1.99147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79595855     iterations=    22 aa      2.31806       -0.875608        -1.17180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86053212     iterations=    13 aa    -0.117562        -1.10962        -1.48132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65829398     iterations=    10 aa    -0.947715        0.132031         1.35239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13608718     iterations=    13 aa      1.90711       -0.570733        0.659806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06884554     iterations=     9 aa     -1.75280        0.980470         1.71216    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28132598     iterations=    12 aa     0.489973        0.793605        0.600046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09850196     iterations=     7 aa      1.71030       -0.849006        0.728574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16233009     iterations=     9 aa     0.715857         1.44346         2.32434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86053212     iterations=     7 aa     -1.63769         1.38212        0.185773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16233009     iterations=    10 aa     -1.94563        0.177114        0.237661    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86053212     iterations=    12 aa     -2.30581        -1.08394         1.34772    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28132598     iterations=    15 aa     -2.26440       -0.345116       -0.584599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27325468     iterations=    10 aa    -0.188867        -3.21124       -0.994350E-01
guidesymopt> BEST orientation guidesym value     -21.28132598     for aa     0.3242302981        0.9029759834        0.9849830418     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6997341     RMS=    0.5415148302E-02
guidesymcheck> mean and sd:         0.3513396442        0.2891605773 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.2702261731        1.2702261731       -3.2354012391
guidesymcheck> mean and sd:         0.3488449905        0.3059696652 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3694522860        2.1001500177       -3.3904507884
      14        1.5721179231        2.8423440961       -3.2354012391
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35076 E=     -119.6086333786 steps=   78 RMS= 0.73941E-02                               t=     2131.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35077 E=     -119.5872884581 steps=   64 RMS= 0.78480E-02                               t=     2131.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35078 E=    -119.255348568594     steps=  135 RMS= 0.76309E-02 Markov E=    -120.699734149828     t=     2131.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35079 E=    -120.009090198225     steps=  138 RMS= 0.75996E-02 Markov E=    -120.699734149828     t=     2131.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35080 E=    -120.189918543068     steps=  117 RMS= 0.60311E-02 Markov E=    -120.699734149828     t=     2131.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35081 E=    -120.005290783614     steps=   83 RMS= 0.63275E-02 Markov E=    -120.699734149828     t=     2131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35082 E=    -120.211546357305     steps=   89 RMS= 0.74735E-02 Markov E=    -120.699734149828     t=     2131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35083 E=    -120.061444940543     steps=  121 RMS= 0.71933E-02 Markov E=    -120.699734149828     t=     2131.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35084 E=    -120.477496704297     steps=   96 RMS= 0.68420E-02 Markov E=    -120.699734149828     t=     2131.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35085 E=    -121.103200572507     steps=   63 RMS= 0.57671E-02 Markov E=    -120.699734149828     t=     2132.0
guidesymopt> initial guidesym value for identity orientation=    -20.20297596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75581955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61044846     iterations=    12 aa      1.11028       -0.733178E-01     1.46874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99758873     iterations=     9 aa      1.17137        0.498396         1.19637    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75581955     iterations=    14 aa      1.39186         1.64653        0.120362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14223365     iterations=    11 aa      1.48605        0.968953         1.28358    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75581955     iterations=     9 aa    -0.300858       -0.983924        0.930768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80346740     iterations=     8 aa    -0.112628        -2.40713        -1.26722    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75581955     iterations=    15 aa     0.533650         2.16152        0.640551    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75581955     iterations=     8 aa      1.01988         1.92279        0.366439    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06134090     iterations=    11 aa      1.02448       -0.237554        -1.70273    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06134090     iterations=     9 aa     0.678471        0.616469        0.750775E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75581955     iterations=    10 aa    -0.411444         2.34368         1.06387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00743538     iterations=     6 aa     0.192178         1.72693        0.672660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22968324     iterations=    11 aa     -3.11985        0.703679        0.110227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14223365     iterations=     9 aa      1.62751        0.273343        0.674532    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06134090     iterations=    11 aa     0.641485        -2.43973         1.12578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51445191     iterations=    16 aa      1.17268        -1.86482       -0.222095    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06134090     iterations=    11 aa     0.288831        0.920576         1.05492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19954161     iterations=    12 aa     0.598590       -0.415812        -1.92121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14223365     iterations=    20 aa     0.755655        -1.61001        -1.29893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61044846     iterations=     7 aa    -0.872546         1.97139       -0.325151    
guidesymopt> BEST orientation guidesym value     -21.06134090     for aa     0.2888313411        0.9205755663         1.054921059     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1032006     RMS=    0.5767141485E-02
guidesymcheck> mean and sd:         0.3612770347        0.2733026113 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.2072691438        1.2072691438       -3.0605585616
      56        1.3158121802        1.3158121802       -3.0206700010
guidesymcheck> suggest replacing atom       56 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35086 E=     -120.1732360883 steps=   83 RMS= 0.73231E-02                               t=     2132.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35087 E=     -120.2564230646 steps=   91 RMS= 0.76321E-02                               t=     2132.1
guidesymcheck> mean and sd:         0.3577814539        0.2825553801 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.2735454798        1.9885079875       -3.4822984272
      14        1.4841785311        2.6914476749       -2.0097667422
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35088 E=     -120.1618817769 steps=   60 RMS= 0.61219E-02                               t=     2132.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35089 E=     -119.4069404445 steps=  106 RMS= 0.76905E-02                               t=     2132.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35090 E=    -120.926897937446     steps=  176 RMS= 0.61940E-02 Markov E=    -121.103200572507     t=     2132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35091 E=    -119.751329063765     steps=  124 RMS= 0.68963E-02 Markov E=    -121.103200572507     t=     2132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35092 E=    -121.039031772389     steps=   60 RMS= 0.71547E-02 Markov E=    -121.103200572507     t=     2132.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35093 E=    -120.378234875124     steps=   90 RMS= 0.67598E-02 Markov E=    -121.103200572507     t=     2132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35094 E=    -120.587116336954     steps=   93 RMS= 0.71151E-02 Markov E=    -121.103200572507     t=     2132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35095 E=    -119.927176481271     steps=   95 RMS= 0.56722E-02 Markov E=    -121.103200572507     t=     2132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35096 E=    -120.859709047034     steps=  132 RMS= 0.60939E-02 Markov E=    -121.103200572507     t=     2132.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35097 E=    -119.427448976527     steps=  130 RMS= 0.75203E-02 Markov E=    -121.103200572507     t=     2132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35098 E=    -120.102865120253     steps=  102 RMS= 0.57876E-02 Markov E=    -121.103200572507     t=     2132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35099 E=    -121.103389593582     steps=   59 RMS= 0.66184E-02 Markov E=    -121.103200572507     t=     2132.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35100 E=    -120.552929567077     steps=   79 RMS= 0.58146E-02 Markov E=    -121.103389593582     t=     2132.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35101 E=    -121.097855728370     steps=   57 RMS= 0.74181E-02 Markov E=    -121.103389593582     t=     2132.9
guidesymopt> initial guidesym value for identity orientation=    -20.16136788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66287585    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66287585     iterations=    10 aa     0.538121        -1.16384         2.21804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39848093     iterations=    17 aa     0.125079        -2.32353       -0.731832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94917947     iterations=     7 aa    -0.166539        -1.49898        0.736881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16068901     iterations=     9 aa     0.501291E-01   -0.746331        -2.28127    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66287585     iterations=    11 aa    -0.175698        -1.05234         1.16659    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66287585     iterations=    14 aa      2.29643       -0.784440        -1.17843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93572460     iterations=    15 aa     -1.43590        -1.00328        0.838039    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66287585     iterations=     7 aa      2.27226        0.301913E-01   -0.848021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08369141     iterations=     9 aa     -1.19642         1.03693       -0.722571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12866985     iterations=    10 aa    -0.477041E-01     2.55589       -0.698390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75450587     iterations=     9 aa     -2.83934       -0.417258         1.46546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08369141     iterations=    11 aa     0.994845        -1.39348        -1.06002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55939859     iterations=    11 aa     -1.92480        0.996873        0.475564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55939859     iterations=    10 aa     0.651441       -0.774365        0.248455E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00777386     iterations=    12 aa      1.09034         2.41621        -1.54307    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66287585     iterations=    14 aa     -1.09707        0.880680        -2.55230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93572460     iterations=    15 aa      1.21114        -1.01808        -1.19776    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03904359     iterations=    12 aa     -1.78539        -1.33344       -0.624550E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19320476     iterations=    10 aa     -2.03887        -1.50268        0.203422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96702206     iterations=    10 aa      2.33631         2.05622        0.734917    
guidesymopt> BEST orientation guidesym value     -21.03904359     for aa     -1.785389882        -1.333435900       -0.6245504071E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0978557     RMS=    0.7418106130E-02
guidesymcheck> mean and sd:         0.3579239412        0.2797164651 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.2647398996        1.2647398996       -3.3849766152
      14        1.4146552282        1.4146552282       -3.0651933847
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35102 E=     -120.2228797232 steps=   57 RMS= 0.75615E-02                               t=     2132.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35103 E=     -119.3317447012 steps=   73 RMS= 0.77958E-02                               t=     2133.0
guidesymcheck> mean and sd:         0.3602002962        0.2672658854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.3083574067        1.3354926958       -3.2144947275
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35104 E=    -118.614482973063     steps=  129 RMS= 0.76973E-02 Markov E=    -121.097855728370     t=     2133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35105 E=    -120.522640885122     steps=  108 RMS= 0.69318E-02 Markov E=    -121.097855728370     t=     2133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35106 E=    -121.102812802893     steps=   68 RMS= 0.68031E-02 Markov E=    -121.097855728370     t=     2133.1
guidesymopt> initial guidesym value for identity orientation=    -20.16346912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68873603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75380589     iterations=     9 aa      1.27073       -0.209801         2.44887    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68873603     iterations=     6 aa    -0.221983         2.31916        0.996881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07211357     iterations=    15 aa     0.334820        -1.88702        -1.69679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55575871     iterations=    13 aa      1.21925        0.480035         2.24868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55575871     iterations=     8 aa     -1.96366        0.931213        0.517595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91602876     iterations=     8 aa    -0.204708        -1.63851        -2.35981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99962063     iterations=    20 aa      1.09120        0.505957         1.66755    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05542898     iterations=    10 aa     0.125076        -2.41971        0.950704    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05542898     iterations=    13 aa      1.01247       -0.576286        -2.22129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18677267     iterations=     6 aa      2.97738        0.729192       -0.417369E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05542898     iterations=    15 aa     -1.96228        -1.07230       -0.217241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88563628     iterations=    11 aa      1.46221        -1.34326        0.860422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98033116     iterations=    12 aa    -0.411615         1.62820        0.682211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55575871     iterations=    18 aa      2.81423         1.12995        -1.60670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68873603     iterations=    18 aa      1.10757         1.84987        0.306785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55575871     iterations=    11 aa     0.641717       -0.784351        0.221534E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98033116     iterations=    20 aa     0.479790         1.56499       -0.148956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99962063     iterations=     6 aa     0.249740        -1.15166        -1.54315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98033116     iterations=    11 aa     -2.02145        0.740176         1.99624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68873603     iterations=    11 aa      2.30409       -0.214935       -0.960504    
guidesymopt> BEST orientation guidesym value     -21.05542898     for aa      1.012469650       -0.5762864890        -2.221293770     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1028128     RMS=    0.6803103009E-02
guidesymcheck> mean and sd:         0.3591599118        0.2677529301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3087582566        1.3087582566       -3.0342370288
guidesymcheck> mean and sd:         0.3581430128        0.2812587510 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3056690829        2.0569947708       -3.4105767584
      14        1.3960217834        2.5469623208       -3.0614180939
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35107 E=     -120.2226329203 steps=   83 RMS= 0.62077E-02                               t=     2133.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35108 E=     -119.4056449982 steps=   78 RMS= 0.67592E-02                               t=     2133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35109 E=    -119.889663340652     steps=   98 RMS= 0.53147E-02 Markov E=    -121.102812802893     t=     2133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35110 E=    -120.439156523663     steps=  106 RMS= 0.59251E-02 Markov E=    -121.102812802893     t=     2133.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35111 E=    -120.568585338742     steps=  156 RMS= 0.74385E-02 Markov E=    -121.102812802893     t=     2133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35112 E=    -120.641299355624     steps=  107 RMS= 0.76167E-02 Markov E=    -121.102812802893     t=     2133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35113 E=    -121.103336828534     steps=   78 RMS= 0.59680E-02 Markov E=    -121.102812802893     t=     2133.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35114 E=    -119.732785128263     steps=  135 RMS= 0.75238E-02 Markov E=    -121.103336828534     t=     2133.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35115 E=    -119.818714473587     steps=  114 RMS= 0.60120E-02 Markov E=    -121.103336828534     t=     2133.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35116 E=    -119.488730143054     steps=   90 RMS= 0.74704E-02 Markov E=    -121.103336828534     t=     2133.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35117 E=    -119.962375709035     steps=  126 RMS= 0.57128E-02 Markov E=    -121.103336828534     t=     2133.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35118 E=    -120.773322681058     steps=  100 RMS= 0.65438E-02 Markov E=    -121.103336828534     t=     2133.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35119 E=    -121.102804918102     steps=   62 RMS= 0.57678E-02 Markov E=    -121.103336828534     t=     2133.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35120 E=    -121.103540639411     steps=   60 RMS= 0.63657E-02 Markov E=    -121.102804918102     t=     2134.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35121 E=    -120.458941022295     steps=  107 RMS= 0.70902E-02 Markov E=    -121.103540639411     t=     2134.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35122 E=    -120.860744971466     steps=  120 RMS= 0.44789E-02 Markov E=    -121.103540639411     t=     2134.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35123 E=    -121.103323141946     steps=   68 RMS= 0.59412E-02 Markov E=    -121.103540639411     t=     2134.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35124 E=    -120.418373848668     steps=   98 RMS= 0.61903E-02 Markov E=    -121.103323141946     t=     2134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35125 E=    -121.199854059535     steps=  106 RMS= 0.72875E-02 Markov E=    -121.103323141946     t=     2134.3
guidesymopt> initial guidesym value for identity orientation=    -19.88937821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42593460    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08347777     iterations=    20 aa     -1.01914       -0.156172E-01     1.74374    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29043124     iterations=    10 aa     -1.72246         1.29213        0.345700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61797955     iterations=     8 aa      1.03893        -2.38327        -1.37347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75682334     iterations=    11 aa      1.75613         1.35880       -0.720021    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42593460     iterations=     7 aa      2.26228        0.622238E-01   -0.845163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96498930     iterations=    16 aa    -0.125444        -3.37600         1.03808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96498930     iterations=    16 aa    -0.213906       -0.871886        -2.23596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96005330     iterations=    21 aa     0.160790       -0.262676E-02    -1.13219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29043124     iterations=    11 aa    -0.224571        -1.10219        -1.50862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08347777     iterations=    11 aa     0.638360        0.941956        -2.27696    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96005330     iterations=     9 aa      1.77713         2.75348       -0.108053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79170532     iterations=     6 aa     -1.64054       -0.628651        -1.55316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96005330     iterations=    20 aa      2.62450        -1.82192        0.223317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29043124     iterations=    11 aa      1.23143        0.356615         2.18309    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86747665     iterations=    13 aa     -1.86038        -1.21551       -0.167357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79170532     iterations=     7 aa    -0.343451         1.61798        0.628361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64431720     iterations=    12 aa     -1.89489        0.263206         1.52895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98991429     iterations=    12 aa     0.732558        -2.19520         1.48940    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86747665     iterations=    10 aa     -1.99731       -0.998635       -0.293363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71202756     iterations=    11 aa    -0.735579         1.48143        0.649255    
guidesymopt> BEST orientation guidesym value     -20.86747665     for aa     -1.860381705        -1.215511402       -0.1673567914     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1998541     RMS=    0.7287453340E-02
guidesymcheck> mean and sd:         0.3780796530        0.3154074880 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4716066958        1.4716066958       -3.1510150048
       8        1.6271521674        1.6271521674       -3.4118269931
guidesymcheck> suggest replacing atom        8 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35126 E=     -120.1077706008 steps=   59 RMS= 0.52637E-02                               t=     2134.3
guidesymcheck> suggest replacing atom       14 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35127 E=     -120.8477853366 steps=   72 RMS= 0.53264E-02                               t=     2134.4
guidesymcheck> mean and sd:         0.3805654215        0.3038739707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7792697883        3.2508764841       -3.4927854383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35128 E=    -120.331107818908     steps=   87 RMS= 0.76561E-02 Markov E=    -121.199854059535     t=     2134.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35129 E=    -121.194942534486     steps=   77 RMS= 0.70670E-02 Markov E=    -121.199854059535     t=     2134.5
guidesymopt> initial guidesym value for identity orientation=    -19.95007814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48573615    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97959473     iterations=    18 aa     0.364094        0.880737        0.840908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02229601     iterations=     9 aa     -1.65149         2.64216       -0.210818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32607829     iterations=     9 aa     0.827050       -0.591735        0.533121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76387787     iterations=     8 aa     -3.08103       -0.399374       -0.874281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32607829     iterations=    14 aa     -1.59031         1.43963        0.207298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02229601     iterations=     7 aa     0.119923       -0.135829        -2.53290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85166371     iterations=     9 aa    -0.447481        -1.40798        -2.39745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48573615     iterations=     9 aa     0.527059        -1.15147         2.18941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82752534     iterations=     8 aa      2.01283         1.05594       -0.920252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15849882     iterations=    19 aa      2.39994         1.31404         1.25037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76387787     iterations=     7 aa      1.05225        -2.36617        0.972797E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15849882     iterations=    16 aa    -0.273017        0.840347       -0.647517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81920567     iterations=     7 aa     -1.19222        -1.58375       -0.733073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75883941     iterations=     7 aa     -1.70784        -1.35211         1.18779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32607829     iterations=    12 aa      1.09541       -0.144691         1.41846    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97959473     iterations=    11 aa     0.971882       -0.899988        -2.65198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86921417     iterations=    10 aa     -1.56493       -0.673195        0.576935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67340311     iterations=    10 aa      1.40710        0.737716        0.109942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02229601     iterations=    12 aa     0.771139E-01    0.122236         1.17118    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97959473     iterations=    11 aa    -0.496518         1.09583         2.31286    
guidesymopt> BEST orientation guidesym value     -20.97959473     for aa     0.9718818213       -0.8999879882        -2.651980896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1949425     RMS=    0.7067004395E-02
guidesymcheck> mean and sd:         0.3618211371        0.2799315373 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6686793557        1.6686793557       -3.1679211820
guidesymcheck> mean and sd:         0.3565555138        0.2795859466 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.2639482419        1.9453426442       -3.4054904099
      14        1.5688771304        3.2375564861       -3.1679211820
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35130 E=     -120.4787288942 steps=  120 RMS= 0.79624E-02                               t=     2134.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35131 E=     -119.5101214315 steps=   59 RMS= 0.64105E-02                               t=     2134.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35132 E=    -120.379518408500     steps=  134 RMS= 0.71290E-02 Markov E=    -121.194942534486     t=     2134.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35133 E=    -120.868704327196     steps=  125 RMS= 0.72594E-02 Markov E=    -121.194942534486     t=     2134.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35134 E=    -120.980343310216     steps=  115 RMS= 0.53085E-02 Markov E=    -121.194942534486     t=     2134.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35135 E=    -120.410498691262     steps=   77 RMS= 0.77680E-02 Markov E=    -121.194942534486     t=     2134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35136 E=    -120.840642135005     steps=   63 RMS= 0.75757E-02 Markov E=    -121.194942534486     t=     2134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35137 E=    -120.995396812722     steps=   70 RMS= 0.71090E-02 Markov E=    -121.194942534486     t=     2134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35138 E=    -120.543741916753     steps=   59 RMS= 0.68175E-02 Markov E=    -121.194942534486     t=     2135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35139 E=    -120.380073378450     steps=   82 RMS= 0.72191E-02 Markov E=    -121.194942534486     t=     2135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35140 E=    -119.866269473211     steps=   69 RMS= 0.68395E-02 Markov E=    -121.194942534486     t=     2135.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35141 E=    -121.199269625862     steps=   54 RMS= 0.70197E-02 Markov E=    -121.194942534486     t=     2135.1
guidesymopt> initial guidesym value for identity orientation=    -19.99151152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52350060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04751425     iterations=    12 aa      3.12940        0.941750        0.157827E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52350060     iterations=    12 aa    -0.312422       -0.981073        0.893064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91263550     iterations=     8 aa    -0.365793        0.631597        -1.14382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97635629     iterations=    13 aa      1.52002        0.984980         1.26131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85850127     iterations=    15 aa      1.18845        -1.24495         1.49460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34839120     iterations=    11 aa      2.99011        0.905271        -1.57989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97635629     iterations=     8 aa    -0.998859         1.22185       -0.977276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21922034     iterations=    14 aa    -0.586793        0.645906        0.121592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82884848     iterations=    13 aa     -1.79862        0.741185         1.67092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72988685     iterations=    10 aa      1.55217        -1.83776        -1.17212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85971096     iterations=     8 aa     -1.92838         1.51058         1.27957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04751425     iterations=    12 aa     -2.59372        -1.53980        0.319029E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02347836     iterations=     8 aa      3.03348       -0.489090       -0.645991E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01192617     iterations=    18 aa     0.652151        0.652496        0.104913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02347836     iterations=    13 aa    -0.722221E-01    0.723166E-01    -2.35452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52350060     iterations=    17 aa     0.451832        -1.15161         2.10579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76325511     iterations=     9 aa     0.480984         1.64613        -2.32920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21922034     iterations=    19 aa      2.14247       -0.902497        0.518948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76325511     iterations=     8 aa    -0.139091         1.47445        -1.75366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82884848     iterations=    11 aa     -1.60012        0.954449         1.47631    
guidesymopt> BEST orientation guidesym value     -21.01192617     for aa     0.6521505483        0.6524956341        0.1049127417     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1992696     RMS=    0.7019710228E-02
guidesymcheck> mean and sd:         0.3638615515        0.2916892300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7648758031        1.7648758031       -3.1553710822
guidesymcheck> mean and sd:         0.3537667560        0.2767992606 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.1908696862        1.9056983501       -3.4067265837
      14        1.5488961390        3.3137719421       -3.1553710822
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35142 E=     -120.4787261753 steps=  131 RMS= 0.79454E-02                               t=     2135.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35143 E=     -120.4141848113 steps=  125 RMS= 0.68366E-02                               t=     2135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35144 E=    -120.573031201321     steps=  111 RMS= 0.67519E-02 Markov E=    -121.199269625862     t=     2135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35145 E=    -120.176346933044     steps=   93 RMS= 0.64831E-02 Markov E=    -121.199269625862     t=     2135.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35146 E=    -120.155632958862     steps=   66 RMS= 0.64759E-02 Markov E=    -121.199269625862     t=     2135.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35147 E=    -120.788102340237     steps=  111 RMS= 0.63572E-02 Markov E=    -121.199269625862     t=     2135.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35148 E=    -120.700749426100     steps=  128 RMS= 0.76555E-02 Markov E=    -121.199269625862     t=     2135.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35149 E=    -120.709149879834     steps=  123 RMS= 0.78459E-02 Markov E=    -121.199269625862     t=     2135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35150 E=    -121.198710320967     steps=   54 RMS= 0.78391E-02 Markov E=    -121.199269625862     t=     2135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35151 E=    -119.953590042597     steps=  133 RMS= 0.67430E-02 Markov E=    -121.198710320967     t=     2135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35152 E=    -120.510596238316     steps=  111 RMS= 0.51808E-02 Markov E=    -121.198710320967     t=     2135.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35153 E=    -120.261837739432     steps=   96 RMS= 0.78428E-02 Markov E=    -121.198710320967     t=     2135.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35154 E=    -118.594503213513     steps=   54 RMS= 0.72912E-02 Markov E=    -121.198710320967     t=     2135.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35155 E=    -119.977125006618     steps=   74 RMS= 0.69911E-02 Markov E=    -121.198710320967     t=     2135.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35156 E=    -120.755614452086     steps=   60 RMS= 0.78165E-02 Markov E=    -121.198710320967     t=     2136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35157 E=    -120.170109613925     steps=   75 RMS= 0.76669E-02 Markov E=    -121.198710320967     t=     2136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35158 E=    -121.200063117024     steps=   76 RMS= 0.53724E-02 Markov E=    -121.198710320967     t=     2136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35159 E=    -119.410713822431     steps=   77 RMS= 0.54392E-02 Markov E=    -121.200063117024     t=     2136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35160 E=    -121.074731971118     steps=  122 RMS= 0.68266E-02 Markov E=    -121.200063117024     t=     2136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35161 E=    -120.139050581623     steps=  165 RMS= 0.71607E-02 Markov E=    -121.200063117024     t=     2136.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35162 E=    -119.937592025538     steps=   77 RMS= 0.68467E-02 Markov E=    -121.200063117024     t=     2136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35163 E=    -120.111998010907     steps=  123 RMS= 0.72436E-02 Markov E=    -121.200063117024     t=     2136.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35164 E=    -120.342276544076     steps=  109 RMS= 0.66456E-02 Markov E=    -121.200063117024     t=     2136.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35165 E=    -121.199720984263     steps=   78 RMS= 0.72011E-02 Markov E=    -121.200063117024     t=     2136.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35166 E=    -121.199351120829     steps=   81 RMS= 0.65040E-02 Markov E=    -121.199720984263     t=     2136.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35167 E=    -120.237965071449     steps=   94 RMS= 0.63182E-02 Markov E=    -121.199351120829     t=     2136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35168 E=    -120.981024600681     steps=   59 RMS= 0.75754E-02 Markov E=    -121.199351120829     t=     2136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35169 E=    -121.199302285386     steps=   79 RMS= 0.65333E-02 Markov E=    -121.199351120829     t=     2136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35170 E=    -121.214023441102     steps=   95 RMS= 0.76673E-02 Markov E=    -121.199302285386     t=     2136.7
guidesymopt> initial guidesym value for identity orientation=    -20.11824810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66295847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10991814     iterations=    19 aa     -1.28221        -2.01025         1.51344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85304752     iterations=     9 aa     -1.53989        0.860660        -1.32404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23346748     iterations=    11 aa     0.520460E-01   -0.154742        -3.13000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90843748     iterations=    14 aa     -1.50385       -0.178119       -0.252953E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37904362     iterations=    11 aa    -0.228980        -2.36687       -0.898285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21801645     iterations=     8 aa     0.411902        0.658646         2.43888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60247339     iterations=    14 aa    -0.733904        -1.10689        -2.35741    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02931983     iterations=    13 aa     0.695823        -2.41242         1.12920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37904362     iterations=    10 aa    -0.349614        0.885125       -0.702322    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02931983     iterations=    12 aa    -0.364023         1.09488         2.12400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86906311     iterations=    11 aa     0.130970       -0.531996        0.630832E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02931983     iterations=     8 aa     -2.21447       -0.511437       -0.544665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37904362     iterations=    17 aa     -1.09059       -0.423060         2.15951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01394058     iterations=    10 aa      1.69715        0.490273        0.886322    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85904686     iterations=     8 aa      2.54752        -1.03403        0.435083    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05181559     iterations=    16 aa    -0.530601        -1.47111       -0.460860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05181559     iterations=    10 aa     0.782605         1.44017       -0.685304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23346748     iterations=     8 aa     0.105862        0.151871E-02   -0.612303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01394058     iterations=     8 aa     -1.27757        0.715272       -0.316561    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02931983     iterations=    10 aa     -1.69380        -1.42942       -0.300335E-01
guidesymopt> BEST orientation guidesym value     -21.02931983     for aa     -1.693801088        -1.429424594       -0.3003350222E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2140234     RMS=    0.7667342608E-02
guidesymcheck> mean and sd:         0.3605040634        0.2848896178 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.3634714195        1.3634714195       -3.3614076954
      14        1.4490930326        1.4490930326       -3.1991850252
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35171 E=     -119.5027764958 steps=   69 RMS= 0.58108E-02                               t=     2136.8
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35172 E=     -119.9555858645 steps=   73 RMS= 0.79123E-02                               t=     2136.8
guidesymcheck> mean and sd:         0.3729817698        0.2926563030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6097613910        3.0588544236       -3.1783555206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35173 E=    -119.955584969124     steps=   98 RMS= 0.53860E-02 Markov E=    -121.214023441102     t=     2136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35174 E=    -119.977404732518     steps=   57 RMS= 0.70176E-02 Markov E=    -121.214023441102     t=     2136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35175 E=    -119.692111065470     steps=  115 RMS= 0.69527E-02 Markov E=    -121.214023441102     t=     2137.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35176 E=    -120.089476188781     steps=   68 RMS= 0.71808E-02 Markov E=    -121.214023441102     t=     2137.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35177 E=    -121.209857773887     steps=   80 RMS= 0.76395E-02 Markov E=    -121.214023441102     t=     2137.1
guidesymopt> initial guidesym value for identity orientation=    -20.14769399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64626766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39428354     iterations=    15 aa     0.930026        -2.04161       -0.360729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08595935     iterations=    11 aa     -1.68950       -0.954855       -0.255535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72009165     iterations=     8 aa     0.410168         1.57042        -1.30636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82486290     iterations=    15 aa    -0.870349        0.569174         1.55063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04611152     iterations=    16 aa     0.271432        0.931063         1.03728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03749732     iterations=    18 aa     0.242407        0.424500        0.746726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39428354     iterations=    12 aa      2.06566         1.89191         1.39190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39428354     iterations=    19 aa      2.33827       -0.168921        0.787102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86500465     iterations=    14 aa     -1.71771        0.731890        -2.20034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64626766     iterations=    12 aa    -0.231079         2.35077        0.940809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25544637     iterations=    12 aa     0.654607E-01    0.835185E-01     1.26061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05566454     iterations=     9 aa     -1.16807        -1.17579        -1.12709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72759852     iterations=     7 aa      2.10347        0.378316        0.696862E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64626766     iterations=    10 aa     0.913611        -1.04534         2.66861    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04611152     iterations=    12 aa     0.951012        0.175230        -1.00712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03749732     iterations=    23 aa     -2.57272       -0.777795       -0.241073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05566454     iterations=    12 aa      2.28406        0.705568E-01     2.34260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92601365     iterations=     9 aa    -0.336022         1.90406        -2.00675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03749732     iterations=     6 aa      2.47299        -1.96826        0.749135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64626766     iterations=    12 aa      1.96631         1.00400       -0.361749    
guidesymopt> BEST orientation guidesym value     -21.04611152     for aa     0.9510120724        0.1752304443        -1.007116134     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2098578     RMS=    0.7639535053E-02
guidesymcheck> mean and sd:         0.3752825412        0.2979967175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5375319919        1.5375319919       -3.2034342485
guidesymcheck> mean and sd:         0.3639410319        0.2916506166 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3953932150        2.2004369545       -3.3426549148
      14        1.4283407438        2.9658727358       -3.2034342485
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35178 E=     -119.5245110126 steps=   67 RMS= 0.66306E-02                               t=     2137.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35179 E=     -120.0876478598 steps=   78 RMS= 0.43113E-02                               t=     2137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35180 E=    -119.205938794245     steps=  113 RMS= 0.78063E-02 Markov E=    -121.209857773887     t=     2137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35181 E=    -120.366814898366     steps=   86 RMS= 0.77724E-02 Markov E=    -121.209857773887     t=     2137.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35182 E=    -121.209536982675     steps=   71 RMS= 0.75100E-02 Markov E=    -121.209857773887     t=     2137.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35183 E=    -119.657427685159     steps=  123 RMS= 0.63182E-02 Markov E=    -121.209536982675     t=     2137.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35184 E=    -119.561760669223     steps=   85 RMS= 0.72083E-02 Markov E=    -121.209536982675     t=     2137.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35185 E=    -121.213356105362     steps=   85 RMS= 0.77909E-02 Markov E=    -121.209536982675     t=     2137.5
guidesymopt> initial guidesym value for identity orientation=    -20.13135895    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63380675    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02070925     iterations=    11 aa     -1.75650        -1.35744       -0.762093E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20395089     iterations=     7 aa     -2.06319        -1.76522        0.672332    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02070925     iterations=    20 aa    -0.501719         1.09493         2.31619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63380675     iterations=    28 aa     0.424949        -1.11389         2.06828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61477540     iterations=     7 aa    -0.455371        -1.14151        -2.01179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71793438     iterations=    10 aa    -0.568813       -0.983007         1.57659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85082065     iterations=    10 aa     0.483302         1.69209        0.427495    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02070925     iterations=     9 aa     0.905361        -1.11349        -2.88370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71793438     iterations=    11 aa    -0.868370        0.735311        -1.58848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78335763     iterations=    12 aa     0.421900        0.885403        -1.09793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63380675     iterations=    15 aa      2.18878        0.513536       -0.628871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37032431     iterations=     9 aa     -1.06492       -0.282335         1.96618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12994369     iterations=     7 aa     -1.09073         1.80081       -0.955059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95982808     iterations=     8 aa     -1.20653        0.223610         1.65274    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02070925     iterations=    15 aa     -2.36029        0.192573       -0.851498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61477540     iterations=    16 aa     0.945263       -0.416094        0.759310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24264732     iterations=     8 aa     0.924477E-01    0.459525E-01    0.426200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83067093     iterations=    11 aa     0.374990        -1.92874        0.812053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68236657     iterations=     8 aa    -0.378090        0.615104        -1.88431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37032431     iterations=    14 aa     -1.04858       -0.151154         1.75870    
guidesymopt> BEST orientation guidesym value     -21.02070925     for aa    -0.5017185655         1.094934838         2.316190220     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2133561     RMS=    0.7790906009E-02
guidesymcheck> mean and sd:         0.3762177022        0.2998825769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5910726070        1.5910726070       -3.1999304872
guidesymcheck> mean and sd:         0.3638049063        0.2897091620 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3789943068        2.1493290792       -3.3579536631
      14        1.4189918017        3.0100644087       -3.1999304872
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35186 E=     -119.5028850485 steps=   65 RMS= 0.66172E-02                               t=     2137.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35187 E=     -120.0234701202 steps=   66 RMS= 0.62141E-02                               t=     2137.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35188 E=    -119.761634106204     steps=   85 RMS= 0.71356E-02 Markov E=    -121.213356105362     t=     2137.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35189 E=    -121.209550433386     steps=   83 RMS= 0.79822E-02 Markov E=    -121.213356105362     t=     2137.7
guidesymopt> initial guidesym value for identity orientation=    -20.10566128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58186534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31354370     iterations=     9 aa    -0.100214        -2.37079       -0.826991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90295572     iterations=     9 aa    -0.975439        -2.29129        -1.49615    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58186534     iterations=    14 aa    -0.780119       -0.588654       -0.270425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96084787     iterations=     7 aa     0.293549         1.91511        -2.16092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22642832     iterations=    10 aa    -0.282267E-01    0.154253         2.81184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05137322     iterations=     8 aa     -1.58743        -1.59085         1.30625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31354370     iterations=     9 aa     0.755587        -2.13845       -0.442472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22642832     iterations=    10 aa     0.104658       -0.760688E-01    -1.94262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88574288     iterations=     7 aa    -0.726555        -1.73215         1.89381    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58186534     iterations=    15 aa     -1.09138         2.27830         1.25812    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04525476     iterations=    15 aa     0.882614        0.331417       -0.684620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82861003     iterations=     9 aa    -0.197735         1.95921         1.91122    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04525476     iterations=    13 aa     0.759116        -1.44507        -3.18536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87421369     iterations=    13 aa    -0.935935         1.70709        -1.56726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58186534     iterations=    15 aa      2.28188        -1.12152        -1.27785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83793958     iterations=     9 aa      1.26797        -1.73671         1.34399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22642832     iterations=     8 aa     0.179571E-01    0.134152         2.18498    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04525476     iterations=    14 aa     -1.25121        -1.84894        0.271694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31354370     iterations=    19 aa     -1.05825       -0.222622         1.89115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58186534     iterations=    20 aa    -0.603537       -0.766840        0.203268    
guidesymopt> BEST orientation guidesym value     -21.04525476     for aa     0.7591161608        -1.445073631        -3.185361519     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2095504     RMS=    0.7982154970E-02
guidesymcheck> mean and sd:         0.3746828111        0.2979959026 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5472699838        1.5472699838       -3.2027262880
guidesymcheck> mean and sd:         0.3634893390        0.2903067848 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.3889248653        2.9361948492       -3.2027262880
      33        1.4113436738        2.2252501605       -3.3408953150
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35190 E=     -120.0251046286 steps=   55 RMS= 0.58636E-02                               t=     2137.8
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35191 E=     -119.6530523701 steps=  100 RMS= 0.69942E-02                               t=     2137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35192 E=    -119.182795922104     steps=  113 RMS= 0.59946E-02 Markov E=    -121.209550433386     t=     2137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35193 E=    -119.742467999871     steps=  132 RMS= 0.78108E-02 Markov E=    -121.209550433386     t=     2138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35194 E=    -121.212483503778     steps=   67 RMS= 0.74663E-02 Markov E=    -121.209550433386     t=     2138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35195 E=    -120.993478599857     steps=  162 RMS= 0.68546E-02 Markov E=    -121.212483503778     t=     2138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35196 E=    -120.818144158114     steps=  123 RMS= 0.53262E-02 Markov E=    -121.212483503778     t=     2138.2
guidesymopt> initial guidesym value for identity orientation=    -20.00469724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47172410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29579204     iterations=    16 aa     0.967621        0.977733         2.19767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29579204     iterations=    11 aa     -2.08750       -0.774920        0.962514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98724711     iterations=     8 aa     0.883626E-01   -0.529491       -0.255787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98724711     iterations=     6 aa     -2.88314        0.388508E-01    0.753065    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00763860     iterations=    13 aa     -2.35667        0.488893        -1.02156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98763068     iterations=    15 aa      1.65845        0.139103        0.218323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04736176     iterations=    16 aa      2.32742       -0.279532        0.717683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82877718     iterations=    11 aa     -1.24369        0.111832         1.84694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85905514     iterations=    16 aa    -0.342837       -0.203639        -1.72092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11764542     iterations=    12 aa     0.397576       -0.292178        -2.95484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34262670     iterations=     8 aa     0.549202       -0.374809       -0.644803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46831020     iterations=    14 aa      2.32293        -1.09183        -1.25692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94812242     iterations=     7 aa     -1.29603        -1.05677         1.59996    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00763860     iterations=    16 aa     0.599533        0.743201        0.239973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78650211     iterations=     8 aa     0.399081        0.937289       -0.966029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27728029     iterations=    12 aa      1.14697         1.00250         2.69620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04736176     iterations=    14 aa      1.50381        -1.65885       -0.339688E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29579204     iterations=    19 aa      1.10737       -0.806434E-03    0.825556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47172410     iterations=    11 aa      2.47527       -0.602536       -0.996817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47172410     iterations=    15 aa    -0.947272        0.846316        -2.82584    
guidesymopt> BEST orientation guidesym value     -21.00763860     for aa     0.5995325567        0.7432014320        0.2399727440     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8181442     RMS=    0.5326228539E-02
guidesymcheck> mean and sd:         0.3826722888        0.3010737419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5576896519        1.5576896519       -3.5648397858
guidesymcheck> mean and sd:         0.3824866016        0.3168365758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7819881698        3.3396778217       -3.5648397858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35197 E=    -120.236138600225     steps=   84 RMS= 0.65590E-02 Markov E=    -120.818144158114     t=     2138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35198 E=    -120.185538169077     steps=   94 RMS= 0.74465E-02 Markov E=    -120.818144158114     t=     2138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35199 E=    -120.459806558234     steps=   81 RMS= 0.53541E-02 Markov E=    -120.818144158114     t=     2138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35200 E=    -120.414121927460     steps=  151 RMS= 0.51181E-02 Markov E=    -120.818144158114     t=     2138.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35201 E=    -120.727308442543     steps=   78 RMS= 0.78047E-02 Markov E=    -120.818144158114     t=     2138.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35202 E=    -119.267448201721     steps=  105 RMS= 0.57319E-02 Markov E=    -120.818144158114     t=     2138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35203 E=    -120.817410908869     steps=   77 RMS= 0.72361E-02 Markov E=    -120.818144158114     t=     2138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35204 E=    -119.968513743849     steps=   88 RMS= 0.55524E-02 Markov E=    -120.817410908869     t=     2138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35205 E=    -119.444835498663     steps=  157 RMS= 0.63701E-02 Markov E=    -120.817410908869     t=     2138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35206 E=    -120.907721797136     steps=   91 RMS= 0.67901E-02 Markov E=    -120.817410908869     t=     2138.8
guidesymopt> initial guidesym value for identity orientation=    -20.27122211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59219892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39378673     iterations=    12 aa     0.108251       -0.358349E-01    -1.27109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59219892     iterations=    11 aa    -0.395447       -0.913530        0.658105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90226477     iterations=    11 aa      2.92331        0.145747        0.808610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03761577     iterations=    10 aa     0.229330        -1.54814        0.298050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97106926     iterations=    11 aa     -2.44776         1.26615        0.554383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31710678     iterations=    16 aa     0.492854       -0.337759       -0.539735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03761577     iterations=    11 aa     -2.30588       -0.595361E-01     2.27069    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59219892     iterations=    11 aa    -0.563606       -0.800815        0.282502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90005001     iterations=    18 aa     -1.46238         1.01353         1.18569    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99321635     iterations=    17 aa     -1.23893        -1.07923         1.18830    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09904858     iterations=    10 aa     0.612108        0.718980        0.201487    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09904858     iterations=     8 aa      1.76088        -2.11270         1.39872    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09904858     iterations=    19 aa     0.404651        -2.38922         1.02682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03761577     iterations=    24 aa    -0.432146         1.54645        0.490026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51083134     iterations=    11 aa      2.56720         1.47263        -1.61279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59219892     iterations=    16 aa     -1.12711        0.648743        -2.37792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99418953     iterations=    10 aa      1.32358        0.563628       -0.211678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59219892     iterations=    11 aa      2.34556       -0.720530        -1.16144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05257179     iterations=     8 aa     -1.53441        -1.70737        0.901820    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09904858     iterations=     9 aa     -2.25631       -0.343997       -0.661714    
guidesymopt> BEST orientation guidesym value     -21.09904858     for aa      1.760883970        -2.112700384         1.398716629     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9077218     RMS=    0.6790073371E-02
guidesymcheck> mean and sd:         0.3784456117        0.2948731861 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.2962324147        1.2962324147       -3.4067798839
      14        1.4307633029        1.4307633029       -3.1628444935
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35207 E=     -120.9061237594 steps=   75 RMS= 0.68855E-02                               t=     2138.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35208 E=     -119.8381898905 steps=   67 RMS= 0.78426E-02                               t=     2138.9
guidesymcheck> mean and sd:         0.3938155642        0.3242163229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8560187246        3.2867820275       -3.1575346188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35209 E=    -119.281560269807     steps=  156 RMS= 0.77085E-02 Markov E=    -120.907721797136     t=     2139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35210 E=    -120.905343418921     steps=   96 RMS= 0.61232E-02 Markov E=    -120.907721797136     t=     2139.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35211 E=    -121.197797883054     steps=   68 RMS= 0.75110E-02 Markov E=    -120.905343418921     t=     2139.1
guidesymopt> initial guidesym value for identity orientation=    -20.18918209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68745979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89227653     iterations=    15 aa     -1.17759        -1.98528       -0.764717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35553812     iterations=    20 aa     0.845765       -0.304080        0.512380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38059034     iterations=    12 aa      2.06830         2.10292         1.37605    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11463386     iterations=    17 aa    -0.849461        -2.09300        0.457511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11463386     iterations=     8 aa     0.891953        0.321838       -0.776606    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11463386     iterations=     6 aa    -0.627761         1.06799         2.42513    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11463386     iterations=    15 aa      1.04668       -0.633841        -2.37920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02847622     iterations=    14 aa      1.64929       -0.315811        -1.04387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32411258     iterations=    15 aa    -0.385363E-01    0.192610         3.18682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10435943     iterations=    13 aa    -0.758740         1.44565        0.825392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12412921     iterations=    10 aa    -0.131026         3.36490       -0.370133    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11463386     iterations=    10 aa     0.281499        0.918564        0.940503    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11463386     iterations=    14 aa     0.523114        0.767192        0.383952    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11463386     iterations=    18 aa     -2.21744         1.44428        -1.28091    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11463386     iterations=    13 aa      1.04242       -0.667281        -2.42178    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11463386     iterations=     7 aa    -0.562367        -2.21914        0.601546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09212735     iterations=    12 aa    -0.722676       -0.120994E-02    0.844860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15776569     iterations=    13 aa     -2.08560         2.24960       -0.732048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68745979     iterations=     9 aa    -0.316230E-01    -1.07857         1.37251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68745979     iterations=    18 aa    -0.998875       -0.258840       -0.978170    
guidesymopt> BEST orientation guidesym value     -21.11463386     for aa     0.5231136233        0.7671915820        0.3839522302     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.1977979     RMS=    0.7511026562E-02
guidesymcheck> mean and sd:         0.3770053435        0.3047137769 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6624290117        1.6624290117       -3.1027357299
guidesymcheck> mean and sd:         0.3596687024        0.2758453608 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.2266232900        2.2193690893       -3.2559939188
      14        1.3886254200        3.0510544317       -3.1027357299
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35212 E=     -121.1976927353 steps=   71 RMS= 0.55177E-02                               t=     2139.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35213 E=     -120.2151809402 steps=   62 RMS= 0.53419E-02                               t=     2139.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35214 E=    -119.825066086437     steps=   90 RMS= 0.59532E-02 Markov E=    -121.197797883054     t=     2139.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35215 E=    -119.352431436776     steps=  107 RMS= 0.75613E-02 Markov E=    -121.197797883054     t=     2139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35216 E=    -120.427832484096     steps=   61 RMS= 0.73560E-02 Markov E=    -121.197797883054     t=     2139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35217 E=    -120.062312782102     steps=   70 RMS= 0.74637E-02 Markov E=    -121.197797883054     t=     2139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35218 E=    -119.209336555003     steps=   75 RMS= 0.68341E-02 Markov E=    -121.197797883054     t=     2139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35219 E=    -120.590780406447     steps=  136 RMS= 0.69634E-02 Markov E=    -121.197797883054     t=     2139.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35220 E=    -119.863255260101     steps=   91 RMS= 0.73683E-02 Markov E=    -121.197797883054     t=     2139.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35221 E=    -121.169119539663     steps=   79 RMS= 0.78487E-02 Markov E=    -121.197797883054     t=     2139.7
guidesymopt> initial guidesym value for identity orientation=    -20.24753008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64689068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92739382     iterations=    14 aa     -1.76294        -1.08489        -1.27730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01011776     iterations=     8 aa     -1.26843        0.257617        0.218739    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64689068     iterations=    12 aa    -0.846901       -0.346335       -0.774606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32233281     iterations=    10 aa    -0.912420        -2.97034        0.927225E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78224291     iterations=    13 aa    -0.916977        0.653713        -1.38652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00588239     iterations=    12 aa     -1.10014         1.32913         1.19798    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29793601     iterations=    21 aa     -2.36584        0.168178       -0.875870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64689068     iterations=    11 aa     -2.82701         1.31806         1.40750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04976854     iterations=    18 aa      2.11464        0.876541         1.46962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80084186     iterations=    14 aa     -1.76861         1.24587        0.226443    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29793601     iterations=    11 aa    -0.617427         1.07839         2.41308    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29793601     iterations=    17 aa     -2.10764       -0.787899       -0.440048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78224291     iterations=    10 aa     0.201261        -1.51613         2.71221    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29793601     iterations=    18 aa    -0.921039         3.10975        -1.44553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57456265     iterations=    12 aa      1.19532         2.11439        0.788073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80084186     iterations=    12 aa      1.10414        0.379877E-01     1.53501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85434099     iterations=     9 aa    -0.360257        0.834616        0.462635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64689068     iterations=    19 aa     0.581149         2.23558        0.540384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80084186     iterations=    12 aa      1.14773        0.589495         2.30104    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29793601     iterations=    14 aa     0.288073        0.922496        0.940935    
guidesymopt> BEST orientation guidesym value     -21.29793601     for aa     -2.107643670       -0.7878987524       -0.4400475975     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1691195     RMS=    0.7848684842E-02
guidesymcheck> mean and sd:         0.3438229518        0.2903148162 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5050556402        1.5050556402       -3.1949183279
guidesymcheck> mean and sd:         0.3300424012        0.2666180023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5393498955        2.7280648823       -3.2187393324
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35222 E=    -120.235970871028     steps=   93 RMS= 0.77784E-02 Markov E=    -121.169119539663     t=     2139.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35223 E=    -119.153256867145     steps=  146 RMS= 0.76904E-02 Markov E=    -121.169119539663     t=     2139.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35224 E=    -121.170950385414     steps=   78 RMS= 0.74465E-02 Markov E=    -121.169119539663     t=     2139.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35225 E=    -120.527753929593     steps=  113 RMS= 0.73593E-02 Markov E=    -121.170950385414     t=     2139.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35226 E=    -121.171928116762     steps=   73 RMS= 0.39259E-02 Markov E=    -121.170950385414     t=     2140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35227 E=    -120.834350296473     steps=   79 RMS= 0.73323E-02 Markov E=    -121.171928116762     t=     2140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35228 E=    -121.169421733235     steps=   72 RMS= 0.66218E-02 Markov E=    -121.171928116762     t=     2140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35229 E=    -120.549982535457     steps=   61 RMS= 0.69648E-02 Markov E=    -121.169421733235     t=     2140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35230 E=    -121.276136489891     steps=   74 RMS= 0.63404E-02 Markov E=    -121.169421733235     t=     2140.1
guidesymopt> initial guidesym value for identity orientation=    -20.23149449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39050733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26451499     iterations=    21 aa     0.636358E-01    0.281632         1.16729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84868390     iterations=    10 aa      1.57683       -0.577648         1.38218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25214655     iterations=     9 aa      1.31624        -2.82764        0.723512E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91659698     iterations=    17 aa     -1.51322       -0.665159         2.18134    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52802332     iterations=     8 aa    -0.879054         1.95621       -0.404475    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35279221     iterations=    10 aa     -1.94189        -1.10597       -0.287995    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.35279221     iterations=    11 aa      1.04285       -0.126489        -1.65727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47191240     iterations=     8 aa     0.958426        0.850736        -2.77189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84868390     iterations=     7 aa      1.92232        0.167353         1.99454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84868390     iterations=     8 aa     0.717986         1.61504        -1.13766    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52381527     iterations=     8 aa     -1.71145         2.14804         1.12974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52802332     iterations=    17 aa     -2.24979        0.106913        0.870547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52802332     iterations=     8 aa    -0.519361        -1.17088        -2.10982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25528709     iterations=     8 aa     0.376335        0.664280         2.32576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95103687     iterations=    10 aa      2.28815        0.154403         2.13993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47191240     iterations=    15 aa    -0.342608        0.805909       -0.516072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91659698     iterations=    10 aa      2.08688         1.18428         1.74112    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35279221     iterations=    10 aa    -0.323604        -2.29246        0.696562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05492414     iterations=     7 aa     -1.54821       -0.716062        0.660259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89754856     iterations=     9 aa     0.102918       -0.567437       -0.739945    
guidesymopt> BEST orientation guidesym value     -21.35279221     for aa    -0.3236039617        -2.292464630        0.6965621251     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2761365     RMS=    0.6340361171E-02
guidesymcheck> mean and sd:         0.3469390009        0.2936225117 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.2522831513        1.2522831513       -3.1634469119
      14        1.3390228565        1.3390228565       -3.1869709358
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35231 E=     -121.1149909011 steps=   60 RMS= 0.76217E-02                               t=     2140.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35232 E=     -119.8936335773 steps=   96 RMS= 0.70932E-02                               t=     2140.3
guidesymcheck> mean and sd:         0.3394418684        0.3010175741 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8103904759        3.1494133324       -3.3486164999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35233 E=    -119.258207432222     steps=   97 RMS= 0.50211E-02 Markov E=    -121.276136489891     t=     2140.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35234 E=    -120.222514493786     steps=   70 RMS= 0.70494E-02 Markov E=    -121.276136489891     t=     2140.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35235 E=    -121.276019066079     steps=   57 RMS= 0.52974E-02 Markov E=    -121.276136489891     t=     2140.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35236 E=    -121.349755196073     steps=  122 RMS= 0.75685E-02 Markov E=    -121.276019066079     t=     2140.5
guidesymopt> initial guidesym value for identity orientation=    -20.15745355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21199666    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01125999     iterations=     7 aa     -1.63507       -0.214466        0.194616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80370967     iterations=     9 aa     0.966892        0.166964        0.370206    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36732131     iterations=    11 aa      1.19113        0.580014         2.24383    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79444297     iterations=    14 aa     -1.54947        0.882969        -1.56743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36732131     iterations=    14 aa      1.72676         2.01693        -1.48601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08147463     iterations=    16 aa      1.82875        -1.65353       -0.221527    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21199666     iterations=    11 aa     0.142959        0.661526E-01    0.324635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79444297     iterations=    12 aa      1.26189        -1.72153        -2.05489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21199666     iterations=    14 aa     -2.41662         1.84608       -0.190560    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36732131     iterations=    22 aa     0.291057        -1.02229       -0.879873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83165898     iterations=    13 aa    -0.531975         1.39959        -1.70619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36732131     iterations=    16 aa     -2.12979        -1.53978         1.46482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30612462     iterations=     8 aa    -0.982691        0.317579        -2.22322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63564213     iterations=     9 aa      1.90512         1.33870        -1.18299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82260640     iterations=    10 aa     0.515030        -1.77011       -0.107907    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.36732131     iterations=    17 aa     -2.31173       -0.564803         1.16033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79444297     iterations=     7 aa     0.343832        -1.88689         1.87315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29955570     iterations=    12 aa    -0.100886        -1.13552         1.15175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87379104     iterations=    19 aa      2.21880        0.247603         1.40630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87379104     iterations=     8 aa     0.671061E-01    -1.98471       -0.697893    
guidesymopt> BEST orientation guidesym value     -20.36732131     for aa      1.726762422         2.016931281        -1.486013650     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3497552     RMS=    0.7568458706E-02
guidesymcheck> mean and sd:         0.4731725650        0.3468868334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.9112235254        1.9112235254       -3.4937969691
guidesymcheck> mean and sd:         0.4552757274        0.3226104258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9531123838        3.1983721040       -3.2245784865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35237 E=    -120.641960127182     steps=   65 RMS= 0.67218E-02 Markov E=    -121.349755196073     t=     2140.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35238 E=    -120.898146690453     steps=   94 RMS= 0.53136E-02 Markov E=    -121.349755196073     t=     2140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35239 E=    -120.159164836839     steps=  119 RMS= 0.70361E-02 Markov E=    -121.349755196073     t=     2140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35240 E=    -119.501410458856     steps=   71 RMS= 0.55549E-02 Markov E=    -121.349755196073     t=     2140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35241 E=    -120.800147672162     steps=  110 RMS= 0.72563E-02 Markov E=    -121.349755196073     t=     2140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35242 E=    -119.601542676035     steps=  109 RMS= 0.68633E-02 Markov E=    -121.349755196073     t=     2140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35243 E=    -121.359449185846     steps=   66 RMS= 0.77590E-02 Markov E=    -121.349755196073     t=     2140.9
guidesymopt> initial guidesym value for identity orientation=    -20.40038321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80043125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84677417     iterations=    18 aa     0.292505E-01    -1.04942        -1.40233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01832149     iterations=     7 aa     0.720432       -0.810179        -1.47221    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27019824     iterations=    14 aa    -0.600255         1.05605         2.35803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80043125     iterations=    10 aa      2.03440       -0.998426        0.428153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80043125     iterations=    14 aa      2.39716        0.988412         1.20198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80043125     iterations=    17 aa      1.74672        -1.39928        0.192975    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27019824     iterations=    11 aa    -0.544511         1.06060         2.28460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91757829     iterations=    10 aa    -0.686737       -0.549655       -0.322790    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27019824     iterations=    19 aa    -0.721384         1.04088         2.51008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96736731     iterations=     9 aa     -1.14686         1.09505       -0.681204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87815118     iterations=     8 aa     -1.00029       -0.149583E-01   -0.218304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07183060     iterations=     9 aa     0.643289        -1.42793        0.415364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80043125     iterations=     8 aa      1.23127        -1.86545       -0.147196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42862804     iterations=    13 aa      2.89800        -1.31263        0.547915E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91757829     iterations=    25 aa     -2.75246         1.35303         1.38484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03355083     iterations=     7 aa      1.04047       -0.586737         1.72666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85988994     iterations=    12 aa    -0.975647        0.400213         1.83365    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91757829     iterations=    16 aa     -1.93150         2.00607         1.29907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91757829     iterations=    15 aa     0.760891       -0.947363         2.55838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14717901     iterations=     8 aa    -0.199518         1.54125        -1.84082    
guidesymopt> BEST orientation guidesym value     -21.27019824     for aa    -0.7213843220         1.040880699         2.510078519     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3594492     RMS=    0.7758984190E-02
guidesymcheck> mean and sd:         0.3533643567        0.3038620457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6957026306        1.6957026306       -3.3548937522
guidesymcheck> mean and sd:         0.3561031811        0.2932806486 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.2617160363        2.9574186669       -3.3548937522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35244 E=    -121.359910336129     steps=  108 RMS= 0.60302E-02 Markov E=    -121.359449185846     t=     2141.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35245 E=    -120.969301522292     steps=   67 RMS= 0.77067E-02 Markov E=    -121.359910336129     t=     2141.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35246 E=    -120.878643249408     steps=   94 RMS= 0.56001E-02 Markov E=    -121.359910336129     t=     2141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35247 E=    -120.712980719280     steps=  144 RMS= 0.71893E-02 Markov E=    -121.359910336129     t=     2141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35248 E=    -120.755928021348     steps=   69 RMS= 0.71854E-02 Markov E=    -121.359910336129     t=     2141.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35249 E=    -119.372748132207     steps=   92 RMS= 0.59500E-02 Markov E=    -121.359910336129     t=     2141.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35250 E=    -120.960522249668     steps=   96 RMS= 0.72150E-02 Markov E=    -121.359910336129     t=     2141.3
guidesymopt> initial guidesym value for identity orientation=    -20.19337890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28458864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00557738     iterations=     8 aa     -1.46922        -1.73614         1.37408    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46990426     iterations=    16 aa     -1.80489        -2.07524        -1.26271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10599539     iterations=    10 aa    -0.966112        0.623105       -0.175775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96297534     iterations=    11 aa     -1.57124        0.173499       -0.174527    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46990426     iterations=    18 aa      1.23412        -1.91497       -0.152663    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17942847     iterations=    17 aa    -0.849132        0.419986       -0.553312E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46990426     iterations=    19 aa      2.32856       -0.448469        0.676442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99125403     iterations=    10 aa     0.170327         1.56434       -0.438271E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58965283     iterations=    13 aa      2.48346       -0.264764       -0.906801    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58965283     iterations=    21 aa      2.42600        0.156848       -0.761210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03989188     iterations=     6 aa      1.72669        0.288318        -2.26276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76260595     iterations=    13 aa      1.62768         1.50926        0.675598    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58965283     iterations=    12 aa     0.193720       -0.951683         1.74158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92980559     iterations=    10 aa     0.316623        -2.06169        -1.78627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19798399     iterations=    24 aa    -0.694375       -0.774369       -0.449859    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46990426     iterations=    16 aa      1.10801        -1.99649       -0.221541    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.58965283     iterations=    21 aa      1.93270        -2.25027        -1.31879    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58965283     iterations=    14 aa      2.47490       -0.763721        -1.05359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76038549     iterations=    11 aa     0.704702        0.225133        -1.47955    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80093941     iterations=     7 aa    -0.452072        -2.26120        0.690762    
guidesymopt> BEST orientation guidesym value     -20.80093941     for aa    -0.4520719924        -2.261196669        0.6907615614     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.9605222     RMS=    0.7215007516E-02
guidesymcheck> mean and sd:         0.3938034035        0.3088880080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7615061017        1.7615061017       -3.2925105052
guidesymcheck> mean and sd:         0.3801192521        0.2766349987 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4645621281        3.2260682298       -3.2925105052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35251 E=    -119.378651118600     steps=  120 RMS= 0.65460E-02 Markov E=    -120.960522249668     t=     2141.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35252 E=    -120.927394316896     steps=  110 RMS= 0.58817E-02 Markov E=    -120.960522249668     t=     2141.5
guidesymopt> initial guidesym value for identity orientation=    -20.07806529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73234298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46707130     iterations=    13 aa    -0.287882       -0.920174        0.789006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67772522     iterations=     8 aa     -1.99031        0.924080        0.375257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46707130     iterations=    17 aa      1.35438         1.74099        0.769638E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46707130     iterations=    17 aa     0.187106        -1.05206         1.66224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67772522     iterations=    15 aa    -0.232819         2.27205       -0.781080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24601124     iterations=    13 aa     0.209168        0.310474E-01    -1.55067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67772522     iterations=    12 aa     0.767113       -0.599226        0.186294    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81037536     iterations=    18 aa    -0.664685E-01     1.02966        -1.35898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77965572     iterations=    10 aa    -0.447568        0.212153         1.25349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24601124     iterations=    15 aa     -2.98846        0.598060       -0.262883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46707130     iterations=    14 aa     0.229351        -1.05630         1.73003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67772522     iterations=    11 aa    -0.581296E-01    -1.09140        -1.56769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67772522     iterations=    13 aa    -0.483166        -3.35823         1.45690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67772522     iterations=    14 aa    -0.348995        -1.13075        -2.00260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46707130     iterations=    13 aa      1.34657         1.74722        0.820114E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24601124     iterations=    10 aa    -0.219071E-01    0.208764         1.49525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24601124     iterations=    13 aa      3.24934        0.260356        0.233401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99528569     iterations=    20 aa     -1.87002       -0.460259        -1.89815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73234298     iterations=    25 aa     0.846459        -1.40785        -3.15062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46707130     iterations=    12 aa    -0.949533       -0.265327        -1.04840    
guidesymopt> BEST orientation guidesym value     -20.81037536     for aa    -0.6646851842E-01     1.029662484        -1.358975248     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9273943     RMS=    0.5881727630E-02
guidesymcheck> mean and sd:         0.4077011144        0.3372120022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4850542858        1.4850542858       -3.2967033334
guidesymcheck> mean and sd:         0.4182131747        0.3538772772 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5170849410        1.8314712653       -3.5401963545
      37        1.5456434192        2.0894979954       -3.6883393962
guidesymcheck> suggest replacing atom       37 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35253 E=     -120.1616622465 steps=   88 RMS= 0.73340E-02                               t=     2141.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35254 E=     -119.0190939940 steps=  106 RMS= 0.72822E-02                               t=     2141.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35255 E=    -120.377899202442     steps=  138 RMS= 0.76839E-02 Markov E=    -120.927394316896     t=     2141.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35256 E=    -120.272929585656     steps=  114 RMS= 0.71176E-02 Markov E=    -120.927394316896     t=     2141.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35257 E=    -120.497640430063     steps=  101 RMS= 0.62001E-02 Markov E=    -120.927394316896     t=     2141.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35258 E=    -120.294690756090     steps=  137 RMS= 0.64900E-02 Markov E=    -120.927394316896     t=     2141.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35259 E=    -120.742332402494     steps=   93 RMS= 0.76018E-02 Markov E=    -120.927394316896     t=     2142.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35260 E=    -120.616797093942     steps=   72 RMS= 0.70008E-02 Markov E=    -120.927394316896     t=     2142.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35261 E=    -119.219020639975     steps=   97 RMS= 0.70679E-02 Markov E=    -120.927394316896     t=     2142.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35262 E=    -119.318703961957     steps=  147 RMS= 0.64818E-02 Markov E=    -120.927394316896     t=     2142.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35263 E=    -119.535630999444     steps=  105 RMS= 0.73093E-02 Markov E=    -120.927394316896     t=     2142.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35264 E=    -120.325211713134     steps=   86 RMS= 0.63285E-02 Markov E=    -120.927394316896     t=     2142.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35265 E=    -120.506646759945     steps=  135 RMS= 0.65482E-02 Markov E=    -120.927394316896     t=     2142.3
guidesymopt> initial guidesym value for identity orientation=    -20.15629519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85438422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35620762     iterations=    13 aa    -0.115493        0.681045       -0.863111    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95541549     iterations=    16 aa      1.80353       -0.607453         3.32817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85438422     iterations=    17 aa    -0.984408        -2.31971        -1.23379    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08137572     iterations=     9 aa     -1.99698        -1.55651       -0.457959    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95541549     iterations=    14 aa    -0.792020       -0.575922       -0.410942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77473545     iterations=    14 aa    -0.550032        -1.13264        -2.31965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11631410     iterations=    17 aa     -1.34232         2.04865        -1.29516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77473545     iterations=    10 aa     -2.12966        0.644995        0.495958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34650194     iterations=     9 aa    -0.545738        -1.98088         1.77389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92889750     iterations=    10 aa     -1.17880         1.18759         1.88852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13697384     iterations=     9 aa    -0.395959         1.49975        0.431956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85438422     iterations=    14 aa      1.58201        -1.49284        0.146720E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77473545     iterations=    11 aa    -0.267823        -1.12319        -1.94259    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95541549     iterations=    12 aa    -0.602628E-01    -1.03914         1.20965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11631410     iterations=    12 aa     0.997277       -0.475643        -1.16317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13697384     iterations=    12 aa      1.07438        -1.33556         1.05489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32408525     iterations=     9 aa     -2.97397        0.703060       -0.257393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34650194     iterations=     8 aa      1.38541        0.577363        0.555343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85438422     iterations=     8 aa      2.32166        0.684891E-01    0.873233    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27324242     iterations=    13 aa      1.02144        0.423228E-01    -1.27068    
guidesymopt> BEST orientation guidesym value     -21.27324242     for aa      1.021441580        0.4232275292E-01    -1.270679605     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5066468     RMS=    0.6548157040E-02
guidesymcheck> mean and sd:         0.3526002830        0.2787666849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3459178392        1.3459178392       -3.3934692023
guidesymcheck> mean and sd:         0.3348359367        0.2470925725 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35266 E=    -120.899836729694     steps=  144 RMS= 0.70665E-02 Markov E=    -120.506646759945     t=     2142.4
guidesymopt> initial guidesym value for identity orientation=    -20.12226455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68156219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85651042     iterations=     8 aa     0.755888         1.06012        -2.50815    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68156219     iterations=     9 aa     -2.20325       -0.883549         1.06526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12894415     iterations=     8 aa    -0.750681        0.520656         1.49786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01325271     iterations=    11 aa      2.75447        -1.06407         1.03642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13857414     iterations=    15 aa     0.627192E-01    0.133230E-01   -0.133894    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91650043     iterations=    10 aa     -1.12761         2.27353         1.22071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93408123     iterations=     6 aa    -0.100191         2.14127         1.48435    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15298299     iterations=    12 aa      1.07426       -0.208113        -1.65603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54438235     iterations=     8 aa     -1.87860        -2.14681       -0.887731    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15298299     iterations=     9 aa     0.389160        0.911255        0.831117    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15298299     iterations=     7 aa     -2.29535       -0.276989E-01   -0.772683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91650043     iterations=    10 aa      1.22938         1.82060        0.173748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35870656     iterations=    11 aa     -1.27629         1.28609        -1.25983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35870656     iterations=     9 aa      1.05145        -1.34477        -1.51188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13857414     iterations=    10 aa      3.15368        0.573193        0.989615E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15298299     iterations=    17 aa      1.08220       -0.398890        -1.94274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85651042     iterations=    15 aa     0.707041         1.06776        -2.45023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12894415     iterations=    15 aa     0.822634        0.588615        -2.07899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68156219     iterations=    16 aa      1.03294        0.700529         2.14049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24870016     iterations=    19 aa     -1.90025        -1.88912        0.304800    
guidesymopt> BEST orientation guidesym value     -21.15298299     for aa      1.082197780       -0.3988903940        -1.942740705     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8998367     RMS=    0.7066499569E-02
guidesymcheck> mean and sd:         0.3713645347        0.2770591710 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3861600098        0.3026512688 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35267 E=    -118.742898048798     steps=  149 RMS= 0.78562E-02 Markov E=    -120.899836729694     t=     2142.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35268 E=    -120.921439144413     steps=   63 RMS= 0.79069E-02 Markov E=    -120.899836729694     t=     2142.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.18927318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21098350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46418100     iterations=    16 aa      1.44658       -0.529603       -0.631674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34737736     iterations=    10 aa      2.18153       -0.982926E-01     2.15801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11433094     iterations=    14 aa      2.25063        -1.95424        0.858794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46237363     iterations=    10 aa      1.16177        -2.25847       -0.609772E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38934575     iterations=     7 aa      1.44505         1.36841       -0.777676E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33242428     iterations=     8 aa      1.03675        0.955605E-01    -1.14911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11554724     iterations=    11 aa     0.805445        -1.26725        -1.83211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27170283     iterations=    10 aa    -0.722966         2.99808       -0.833227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99756723     iterations=    14 aa     -2.18494        0.817551         1.26092    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33242428     iterations=    20 aa     0.721778        0.660782        0.390763E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23774306     iterations=    11 aa    -0.102399        0.185308         2.15904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89470106     iterations=     9 aa     -1.09306       -0.179987         1.73503    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33242428     iterations=    10 aa    -0.539380        -2.18236        0.684149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21971713     iterations=    18 aa      1.60279       -0.686135E-01    0.259685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23774306     iterations=     8 aa    -0.410833E-01    0.187850         1.58209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13201803     iterations=     7 aa     0.748282        0.897315         1.45407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81043713     iterations=    10 aa      2.28000        -1.41008        -1.27924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81043713     iterations=    14 aa     -1.05924        0.593499        -2.42397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34737736     iterations=    18 aa      1.14369        -1.26000         1.12445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89470106     iterations=    13 aa    -0.430715        -2.36065        -1.02412    
guidesymopt> BEST orientation guidesym value     -21.33242428     for aa      1.036748790        0.9556046175E-01    -1.149106247     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9214391     RMS=    0.7906855368E-02
guidesymcheck> mean and sd:         0.3611917078        0.3164248075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4685981175        1.4685981175       -3.8492409595
guidesymcheck> mean and sd:         0.3634737346        0.3042219590 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35269 E=    -119.733813709090     steps=  133 RMS= 0.77347E-02 Markov E=    -120.921439144413     t=     2142.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35270 E=    -120.112791776589     steps=   81 RMS= 0.65862E-02 Markov E=    -120.921439144413     t=     2142.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35271 E=    -119.347931500266     steps=   98 RMS= 0.63623E-02 Markov E=    -120.921439144413     t=     2142.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35272 E=    -120.379081697851     steps=  111 RMS= 0.62698E-02 Markov E=    -120.921439144413     t=     2142.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35273 E=    -120.453238556635     steps=   97 RMS= 0.74324E-02 Markov E=    -120.921439144413     t=     2142.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35274 E=    -121.264307394746     steps=   66 RMS= 0.72128E-02 Markov E=    -120.921439144413     t=     2143.0
guidesymopt> initial guidesym value for identity orientation=    -20.29104138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83836171    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27643483     iterations=     7 aa     -2.31630        0.233974       -0.900458    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27643483     iterations=    14 aa     0.210843         1.01437         1.17829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04268516     iterations=     8 aa     -1.04722       -0.268635E-01     1.45591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40499538     iterations=     8 aa     0.115353        0.152677       -0.490202E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04268516     iterations=    11 aa     -1.02612       -0.919213         2.67914    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27643483     iterations=    13 aa     -1.22890        -1.80687        0.286179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38549742     iterations=    12 aa      1.22117       -0.388920       -0.662720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16266798     iterations=     9 aa      2.16650        0.186093        0.289955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21886912     iterations=     6 aa      1.09092        0.977185       -0.679082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45010402     iterations=    11 aa     -1.23128        -1.82777        -1.80484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83521403     iterations=    14 aa     -2.32902       -0.591999        0.963400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83836171     iterations=    14 aa     0.157752         2.37563        -1.11552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88420888     iterations=    11 aa     0.266391        -1.03356         1.82641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83521403     iterations=    38 aa      1.02392        0.562049         2.13625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28087762     iterations=    11 aa      1.27715        -1.97483         1.00677    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38067407     iterations=    15 aa      1.68915       -0.613179         2.58544    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57838930     iterations=    12 aa     -2.85048        -1.22096       -0.945015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04268516     iterations=    10 aa    -0.748906        0.583561        0.195592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45010402     iterations=    19 aa      1.28212         1.44582        -2.28745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33931479     iterations=     7 aa      2.02779       -0.369312         1.95184    
guidesymopt> BEST orientation guidesym value     -21.27643483     for aa     -1.228898326        -1.806872109        0.2861793610     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2643074     RMS=    0.7212815693E-02
guidesymcheck> mean and sd:         0.3649524148        0.2793443634 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3772359491        0.3094012870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6252592797        2.7395677008       -3.9045538970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35275 E=    -120.518237496497     steps=   75 RMS= 0.70692E-02 Markov E=    -121.264307394746     t=     2143.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35276 E=    -121.446065392124     steps=   65 RMS= 0.66026E-02 Markov E=    -121.264307394746     t=     2143.1
guidesymopt> initial guidesym value for identity orientation=    -20.23570175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81401533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33585169     iterations=    10 aa     0.440386         1.51185       -0.492453    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17812411     iterations=    13 aa      1.62974        -2.18644         1.41080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34057674     iterations=    13 aa     0.914158         1.69402       -0.192251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17812411     iterations=    14 aa     -2.32758        0.240589       -0.888566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15673680     iterations=    13 aa     -1.72496        0.958436        -2.43946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40339823     iterations=    14 aa     -1.25418       -0.884119         1.08903    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17812411     iterations=     9 aa     -1.83575         2.09813        -1.44661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51331946     iterations=    10 aa    -0.637783        0.122574         1.60599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15487835     iterations=     7 aa     -1.64095       -0.794979        -1.04254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17751968     iterations=     7 aa    -0.846261        0.528561       -0.735275    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17812411     iterations=    11 aa     0.638674        0.716226        0.229844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98999618     iterations=    12 aa      1.92949        -1.10184        0.272858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81056460     iterations=    14 aa     -2.14419        0.291696        0.576352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57874308     iterations=    14 aa    -0.179993       -0.734710         1.03346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37468009     iterations=    11 aa     -1.65365        -2.15623        0.621812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81401533     iterations=    12 aa      1.00838       -0.221481         1.02386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57874308     iterations=    14 aa     0.179740       -0.830622         1.88959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27135739     iterations=     7 aa    -0.790038E-01   -0.126830E-01   -0.550262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79170668     iterations=    11 aa      2.35835       -0.521681E-01   -0.888204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51331946     iterations=    13 aa     0.524256E-01    0.617198        -1.23627    
guidesymopt> BEST orientation guidesym value     -21.17812411     for aa      1.629738018        -2.186437102         1.410796993     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4460654     RMS=    0.6602575143E-02
guidesymcheck> mean and sd:         0.3821911808        0.3011399054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.2923935303        1.2923935303       -3.9081545236
guidesymcheck> mean and sd:         0.3959778769        0.3299702288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7174565398        3.0098500701       -3.9081545236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35277 E=    -120.609911155156     steps=   81 RMS= 0.64290E-02 Markov E=    -121.446065392124     t=     2143.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35278 E=    -121.445975161398     steps=   59 RMS= 0.66800E-02 Markov E=    -121.446065392124     t=     2143.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35279 E=    -120.700778658774     steps=  146 RMS= 0.79495E-02 Markov E=    -121.445975161398     t=     2143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35280 E=    -119.556850623525     steps=  119 RMS= 0.76368E-02 Markov E=    -121.445975161398     t=     2143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35281 E=    -121.465102328215     steps=   64 RMS= 0.60012E-02 Markov E=    -121.445975161398     t=     2143.4
guidesymopt> initial guidesym value for identity orientation=    -20.26033739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75661056    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53186031     iterations=    10 aa    -0.405327        -1.93104        -1.34638    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75661056     iterations=    15 aa    -0.757025         2.10763       -0.539582    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19970374     iterations=     9 aa     -2.12102         1.54731        -1.32969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14504589     iterations=    13 aa     -1.88370        0.407057         1.20660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36250883     iterations=    12 aa     -1.16936        -1.03901         1.25429    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73440319     iterations=    10 aa     0.214850         2.28737        0.725564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28510465     iterations=     7 aa     -2.44528       -0.955549       -0.398957    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31319111     iterations=     6 aa     0.954185        -2.03324        0.827653    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19970374     iterations=     8 aa     0.510897        -2.39345         1.10580    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19970374     iterations=    16 aa     0.466642        0.856375        0.641985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75661056     iterations=    10 aa     0.490343       -0.835445       -0.549895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53186031     iterations=     9 aa     0.883616         1.53087        -2.02919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34377938     iterations=     8 aa     -1.47102       -0.811659        0.718563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30603180     iterations=     7 aa     0.772606E-01     1.54174       -0.125612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73440319     iterations=    24 aa     -1.03546        0.991759        -2.80417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34377938     iterations=    13 aa    -0.475295        -2.00108         1.86900    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19970374     iterations=     9 aa    -0.784755         1.11446         2.61224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39657233     iterations=    11 aa    -0.405014        -2.30225         1.63876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31319111     iterations=     9 aa     0.124342        -2.14758        0.401371    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41744397     iterations=    11 aa     0.656533        -2.52170       -0.203656    
guidesymopt> BEST orientation guidesym value     -21.19970374     for aa     -2.121019576         1.547312555        -1.329690574     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4651023     RMS=    0.6001223949E-02
guidesymcheck> mean and sd:         0.3809668270        0.3019402642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3992741273        1.3992741273       -3.9077787310
guidesymcheck> mean and sd:         0.3905300744        0.3254942037 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7124177487        3.1116918761       -3.9077787310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35282 E=    -121.383595742679     steps=   58 RMS= 0.71708E-02 Markov E=    -121.465102328215     t=     2143.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35283 E=    -121.049707112408     steps=   57 RMS= 0.57022E-02 Markov E=    -121.465102328215     t=     2143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35284 E=    -119.239206282347     steps=  112 RMS= 0.64910E-02 Markov E=    -121.465102328215     t=     2143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35285 E=    -120.538772441074     steps=  106 RMS= 0.69212E-02 Markov E=    -121.465102328215     t=     2143.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35286 E=    -119.582336774254     steps=  168 RMS= 0.63522E-02 Markov E=    -121.465102328215     t=     2143.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35287 E=    -121.464618134062     steps=   64 RMS= 0.74123E-02 Markov E=    -121.465102328215     t=     2143.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35288 E=    -119.456971831176     steps=   90 RMS= 0.67926E-02 Markov E=    -121.464618134062     t=     2143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35289 E=    -120.621972720075     steps=  187 RMS= 0.67638E-02 Markov E=    -121.464618134062     t=     2143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35290 E=    -121.465319716218     steps=   70 RMS= 0.56794E-02 Markov E=    -121.464618134062     t=     2143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35291 E=    -120.068429965394     steps=  126 RMS= 0.61889E-02 Markov E=    -121.465319716218     t=     2144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35292 E=    -121.465372548902     steps=   59 RMS= 0.74254E-02 Markov E=    -121.465319716218     t=     2144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35293 E=    -120.333122929848     steps=  104 RMS= 0.68869E-02 Markov E=    -121.465372548902     t=     2144.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35294 E=    -120.402332593574     steps=  119 RMS= 0.72400E-02 Markov E=    -121.465372548902     t=     2144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35295 E=    -120.598812166706     steps=   69 RMS= 0.65852E-02 Markov E=    -121.465372548902     t=     2144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35296 E=    -119.306220868286     steps=   81 RMS= 0.77226E-02 Markov E=    -121.465372548902     t=     2144.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35297 E=    -121.294740975719     steps=   89 RMS= 0.66095E-02 Markov E=    -121.465372548902     t=     2144.3
guidesymopt> initial guidesym value for identity orientation=    -20.30524170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24798630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08259545     iterations=    17 aa     0.380087        0.410962        0.761442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24798630     iterations=     9 aa     0.352020        0.928003        0.902704    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26084863     iterations=     8 aa      2.39596       -0.236557E-01   -0.358080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39062519     iterations=    13 aa     -1.52976       -0.973535        -1.57743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24798630     iterations=    14 aa      1.05985       -0.645261        -2.28456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94101066     iterations=    15 aa     0.468208       -0.882035       -0.569706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94101066     iterations=    13 aa     0.198817        -1.02309        -1.10913    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24798630     iterations=     8 aa     -1.32584        -1.74973        0.230959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40639046     iterations=    15 aa     -1.74089        -1.71967        -1.74662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10929656     iterations=    10 aa     0.451253        -1.75217        0.969372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95417136     iterations=    13 aa      2.29407        -1.07710        -1.29103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23286923     iterations=     9 aa     0.798805         2.46718        -1.78513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34004245     iterations=    11 aa    -0.629093        -1.89044         1.74971    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24798630     iterations=    13 aa     -2.33459        0.413941       -0.956695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94101066     iterations=    11 aa     -1.84820         1.13522        0.255130    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34470548     iterations=    14 aa      1.20956         1.45703         1.31425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58585242     iterations=     9 aa      2.55055        0.230878       -0.587547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38429453     iterations=    14 aa     -1.20216        -2.45307       -0.608850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40706472     iterations=     8 aa    -0.190433         1.77282         2.64763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34004245     iterations=     9 aa      1.27146        -1.00011        -1.11944    
guidesymopt> BEST orientation guidesym value     -21.24798630     for aa      1.059846901       -0.6452605752        -2.284560298     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2947410     RMS=    0.6609480106E-02
guidesymcheck> mean and sd:         0.3795530296        0.3160770122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5666605635        1.5666605635       -3.8935736791
guidesymcheck> mean and sd:         0.3676009918        0.2890764841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.2880977398        2.8547583032       -3.8935736791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35298 E=    -120.393819336181     steps=  104 RMS= 0.64328E-02 Markov E=    -121.294740975719     t=     2144.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35299 E=    -119.774048863152     steps=  144 RMS= 0.71183E-02 Markov E=    -121.294740975719     t=     2144.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35300 E=    -120.384687203484     steps=  119 RMS= 0.62319E-02 Markov E=    -121.294740975719     t=     2144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35301 E=    -119.266462590954     steps=   83 RMS= 0.78322E-02 Markov E=    -121.294740975719     t=     2144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35302 E=    -121.306914199713     steps=   63 RMS= 0.63168E-02 Markov E=    -121.294740975719     t=     2144.6
guidesymopt> initial guidesym value for identity orientation=    -20.36281497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09700806    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12434548     iterations=    17 aa     0.438958        -1.11938         2.01802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51103482     iterations=     9 aa     0.327019        -1.58500        -2.43591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09700806     iterations=    12 aa     -1.77191         1.24892        0.179440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43691605     iterations=     7 aa      1.13381        -1.25122        -1.33001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09700806     iterations=     9 aa     -2.28665        -1.00254         1.23183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95196983     iterations=    18 aa      2.24764       -0.464685        0.621032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95196983     iterations=    13 aa     -1.06519       -0.460888         2.16978    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.33035255     iterations=    17 aa     0.913262        0.343966       -0.652114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12434548     iterations=    21 aa    -0.300963         2.31652        0.958870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17329522     iterations=     8 aa    -0.335084         1.74994        -1.50997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27178841     iterations=     8 aa     0.733221         1.52537        -2.36983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53011413     iterations=    11 aa    -0.783396         1.05496       -0.120479    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33035255     iterations=    13 aa      1.06095       -0.125896        -1.52319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35902341     iterations=    11 aa    -0.495861        0.281564         1.17281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09700806     iterations=    10 aa      1.07922        0.154525E-01     1.43047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03938352     iterations=     7 aa      1.73666        0.225394       -0.599385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09700806     iterations=    13 aa      2.04877         1.92564        -1.49678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09700806     iterations=    13 aa     -2.12200        -1.58348         1.39303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40450490     iterations=     9 aa      1.12564         1.52431         1.39367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12434548     iterations=    18 aa      2.33319       -0.105356       -0.957900    
guidesymopt> BEST orientation guidesym value     -21.33035255     for aa     0.9132621521        0.3439661559       -0.6521143640     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3069142     RMS=    0.6316827862E-02
guidesymcheck> mean and sd:         0.3682933057        0.3054516334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5079811284        1.5079811284       -3.8803315854
guidesymcheck> mean and sd:         0.3663253325        0.3011809820 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3547168301        2.8626979585       -3.8803315854
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35303 E=    -119.712434769025     steps=  187 RMS= 0.78681E-02 Markov E=    -121.306914199713     t=     2144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35304 E=    -121.307498303312     steps=   47 RMS= 0.50691E-02 Markov E=    -121.306914199713     t=     2144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35305 E=    -121.305772604284     steps=  119 RMS= 0.64208E-02 Markov E=    -121.307498303312     t=     2144.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35306 E=    -120.717845786699     steps=   89 RMS= 0.74441E-02 Markov E=    -121.305772604284     t=     2144.9
guidesymopt> initial guidesym value for identity orientation=    -20.25579793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32737270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28901115     iterations=     8 aa     0.568642       -0.318216        -1.51411    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99691384     iterations=    12 aa     0.393099         2.30686        -1.01953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31057217     iterations=    18 aa      1.09384       -0.524538        -2.05185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89051090     iterations=    12 aa     0.156448         1.04111        -1.57596    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25801372     iterations=    12 aa      1.11426        -1.32591         1.98216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17112616     iterations=    14 aa     0.138769        -1.44145        0.480442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27166871     iterations=    22 aa     0.343750         3.01065       -0.228505E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31057217     iterations=    11 aa     -2.26832        0.812991        -1.11144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32207592     iterations=    14 aa      1.60000        0.545193        -1.23051    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31057217     iterations=    13 aa    -0.537922        -2.18539        0.720332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40855697     iterations=    15 aa    -0.900277        0.883233         2.31303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21919027     iterations=     9 aa    -0.269664        -1.60067       -0.239755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99691384     iterations=    19 aa     0.699751       -0.716147        0.390287E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99691384     iterations=    10 aa     0.406632       -0.935009       -0.625519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99691384     iterations=    20 aa      1.15242        0.759795         2.48694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99691384     iterations=    13 aa      1.04828       -0.195302         1.15478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38809053     iterations=     7 aa      2.00452        0.985868       -0.669441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40855697     iterations=     9 aa     0.189428        0.958226        0.540706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99691384     iterations=    11 aa     0.428021       -0.922621       -0.581503    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31057217     iterations=    16 aa     -2.26228        0.854974        -1.12674    
guidesymopt> BEST orientation guidesym value     -21.31057217     for aa     -2.268317493        0.8129913892        -1.111435460     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7178458     RMS=    0.7444132043E-02
guidesymcheck> mean and sd:         0.3687587030        0.3059316477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5541742031        1.5541742031       -3.5522428900
guidesymcheck> mean and sd:         0.3909198015        0.3734371714 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.2066696915        3.0522390785       -3.3298896758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35307 E=    -121.094468542248     steps=   75 RMS= 0.65705E-02 Markov E=    -120.717845786699     t=     2145.0
guidesymopt> initial guidesym value for identity orientation=    -20.19948787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38300853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34710037     iterations=    17 aa    -0.571627         1.18456         2.36052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18680803     iterations=     8 aa     -1.54486       -0.877846         1.65333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12268540     iterations=     7 aa     0.678238E-01     1.68943        0.152708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95573958     iterations=    24 aa      1.09385       -0.817431E-01     1.33431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95573958     iterations=    10 aa    -0.847811        -1.11023        -2.50271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27522805     iterations=    13 aa     -1.22084         1.79307       -0.961433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95573958     iterations=    15 aa      1.17386        0.535008         2.21113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30198578     iterations=     9 aa     -1.70180         1.03411         2.16336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82425928     iterations=    12 aa     0.230930         2.31884        0.735097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09156760     iterations=     8 aa      2.17249       -0.519469        -1.62569    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51805600     iterations=    15 aa      1.29628       -0.978234       -0.992240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54038459     iterations=    16 aa      2.81438        0.253498        0.790719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95573958     iterations=    13 aa      1.13142        0.586377E-01     1.55931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54038459     iterations=    13 aa      2.81836        0.585682        0.835863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54038459     iterations=    10 aa      1.75699        -1.88196        0.222957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66363471     iterations=    11 aa    -0.380559       -0.635111        0.436414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33365000     iterations=     8 aa      2.10712       -0.307039         2.02434    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34710037     iterations=    13 aa      1.09768       -0.167171        -1.54658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95573958     iterations=    15 aa      1.21241         2.21054        -1.32448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16620304     iterations=     7 aa     -1.05817         1.78712         1.08844    
guidesymopt> BEST orientation guidesym value     -21.34710037     for aa      1.097678095       -0.1671712454        -1.546578716     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0944685     RMS=    0.6570533752E-02
guidesymcheck> mean and sd:         0.3706868488        0.3401253572 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8649482941        1.8649482941       -3.3358832864
guidesymcheck> mean and sd:         0.3563456791        0.2935681264 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35308 E=    -119.956056437128     steps=  105 RMS= 0.72484E-02 Markov E=    -121.094468542248     t=     2145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35309 E=    -121.214682088129     steps=   52 RMS= 0.79534E-02 Markov E=    -121.094468542248     t=     2145.1
guidesymopt> initial guidesym value for identity orientation=    -20.17896566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36378812    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34658087     iterations=     9 aa     0.570805       -0.622686E-02   -0.426243E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29269846     iterations=     7 aa    -0.855026E-01     1.15581         1.69270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94915498     iterations=    31 aa      1.08873       -0.127652        0.985435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55211351     iterations=     9 aa      1.11774        -2.28911        0.870855E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94915498     iterations=    13 aa    -0.190238        -1.23681        -1.89313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33086597     iterations=    15 aa     0.141288        -2.68737       -0.708895    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29269846     iterations=     9 aa      1.01676        0.239613       -0.867802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36970134     iterations=    13 aa     -1.42519        -1.08215        -1.38616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34658087     iterations=    10 aa     0.456702       -0.433983        -1.49615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05380847     iterations=     7 aa    -0.453144         1.28875        -2.56131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67012903     iterations=    10 aa    -0.790231       -0.786465E-01    -1.30830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17173890     iterations=     8 aa     0.283969        -1.38413        -2.11647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94915498     iterations=    13 aa      1.14278        0.131740         1.39755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94915498     iterations=    17 aa     0.415192        -1.00922       -0.937038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94915498     iterations=    12 aa     -2.17501        0.131341        0.711825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16235902     iterations=    18 aa      2.31605        0.399915E-01    -1.56558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94915498     iterations=    35 aa     -2.22402       -0.304573        0.927605    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29269846     iterations=    16 aa     -1.95886       -0.889327       -0.329613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36970134     iterations=    19 aa    -0.996835         1.30472         1.02754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36378812     iterations=     9 aa     0.156401        0.119693       -0.749330    
guidesymopt> BEST orientation guidesym value     -21.29269846     for aa      1.016762107        0.2396129516       -0.8678016237     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2146821     RMS=    0.7953385774E-02
guidesymcheck> mean and sd:         0.3802466785        0.3251859507 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7337142750        1.7337142750       -3.3309315162
guidesymcheck> mean and sd:         0.3674784143        0.2871896009 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35310 E=    -119.663967736001     steps=   71 RMS= 0.75682E-02 Markov E=    -121.214682088129     t=     2145.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35311 E=    -121.215757305221     steps=   61 RMS= 0.48553E-02 Markov E=    -121.214682088129     t=     2145.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35312 E=    -119.812016726336     steps=   77 RMS= 0.58158E-02 Markov E=    -121.215757305221     t=     2145.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35313 E=    -120.350146362933     steps=  115 RMS= 0.78583E-02 Markov E=    -121.215757305221     t=     2145.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35314 E=    -120.212269825601     steps=  178 RMS= 0.77036E-02 Markov E=    -121.215757305221     t=     2145.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35315 E=    -120.739804605876     steps=  126 RMS= 0.57196E-02 Markov E=    -121.215757305221     t=     2145.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35316 E=    -120.338405390857     steps=   69 RMS= 0.73444E-02 Markov E=    -121.215757305221     t=     2145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35317 E=    -121.281934395586     steps=   56 RMS= 0.65438E-02 Markov E=    -121.215757305221     t=     2145.6
guidesymopt> initial guidesym value for identity orientation=    -20.08991363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72412846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34851839     iterations=    15 aa    -0.704719        -1.45242       -0.688021    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00562740     iterations=     9 aa      1.52857        -1.57250        0.223305E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32029990     iterations=    16 aa    -0.448150         1.17744         2.22255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29847342     iterations=    11 aa     0.441222         1.99569        0.702660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72412846     iterations=     8 aa      1.41620         2.19516        -1.36422    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32029990     iterations=    17 aa      1.63322        -2.18081         1.45672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15329078     iterations=    14 aa     -2.08583        0.419725        -1.93237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15260708     iterations=    10 aa     -3.10200        0.316409        0.231955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12976359     iterations=    10 aa    -0.867319       -0.953476       -0.775814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15329078     iterations=     7 aa     -1.31462        -1.07872       -0.737950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76458082     iterations=    13 aa      1.52427         1.65124        0.570953E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32029990     iterations=    16 aa      1.06019        0.659401E-02    -1.26293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12976359     iterations=    12 aa     -1.33959         1.64403         1.26501    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32029990     iterations=    11 aa    -0.477795E-02     1.11097         1.59535    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32029990     iterations=     9 aa    -0.387591         1.17458         2.14578    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32029990     iterations=    12 aa    -0.649180        -2.13864        0.654016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76458082     iterations=    17 aa      2.12958        0.822460       -0.430566    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32029990     iterations=     8 aa     -2.11515       -0.600605       -0.481450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00562740     iterations=    14 aa      1.21878        -1.83030       -0.184253    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10465950     iterations=     8 aa     0.249094       -0.690788        -2.38551    
guidesymopt> BEST orientation guidesym value     -21.32029990     for aa    -0.4777953529E-02     1.110973907         1.595346799     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2819344     RMS=    0.6543781537E-02
guidesymcheck> mean and sd:         0.3747645155        0.3327849528 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4237497217        1.4237497217       -3.9100079316
guidesymcheck> mean and sd:         0.3674335908        0.3119917126 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35318 E=    -120.712022256494     steps=   98 RMS= 0.66174E-02 Markov E=    -121.281934395586     t=     2145.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35319 E=    -120.635824416131     steps=   73 RMS= 0.74593E-02 Markov E=    -121.281934395586     t=     2145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35320 E=    -120.731622471484     steps=   76 RMS= 0.57332E-02 Markov E=    -121.281934395586     t=     2145.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35321 E=    -120.550612951908     steps=   78 RMS= 0.51941E-02 Markov E=    -121.281934395586     t=     2145.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35322 E=    -121.283437521699     steps=   52 RMS= 0.60179E-02 Markov E=    -121.281934395586     t=     2145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35323 E=    -119.746484690363     steps=   62 RMS= 0.60974E-02 Markov E=    -121.283437521699     t=     2145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35324 E=    -121.279554181988     steps=   54 RMS= 0.74119E-02 Markov E=    -121.283437521699     t=     2145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35325 E=    -120.234218396505     steps=  118 RMS= 0.68044E-02 Markov E=    -121.279554181988     t=     2146.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35326 E=    -120.291622586053     steps=   53 RMS= 0.58281E-02 Markov E=    -121.279554181988     t=     2146.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35327 E=    -121.283372501647     steps=   79 RMS= 0.66514E-02 Markov E=    -121.279554181988     t=     2146.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35328 E=    -121.331520749708     steps=   57 RMS= 0.63093E-02 Markov E=    -121.283372501647     t=     2146.1
guidesymopt> initial guidesym value for identity orientation=    -20.09044566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31325879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47839108     iterations=    11 aa      1.51259         2.96229        0.825184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01612127     iterations=     9 aa      1.39390        -1.69085       -0.841125E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24433054     iterations=    10 aa     -2.95398        0.745584       -0.243440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40018731     iterations=    14 aa      1.64408         1.11979       -0.240514    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08984467     iterations=     9 aa     0.864330        0.627914        -2.02583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01612127     iterations=    13 aa      2.36648        0.209476        0.955073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24433054     iterations=    19 aa    -0.145197        0.204435         2.70310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94765422     iterations=    24 aa      1.66129        -1.82367        -1.07912    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31325879     iterations=     9 aa     0.606494        -2.38353         1.16754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26838173     iterations=    11 aa    -0.874508         1.38229        0.891931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01612127     iterations=     7 aa     -1.08511       -0.770847         2.55579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81313340     iterations=    17 aa    -0.914847         1.11993        -3.01536    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31325879     iterations=    13 aa     -2.31357        0.417297       -0.966363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81313340     iterations=    19 aa      2.12757        0.849399       -0.442525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93626830     iterations=     6 aa     -1.72238        0.482675         1.40588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01612127     iterations=     8 aa     -1.09532       -0.697193         2.47121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26838173     iterations=    20 aa     0.582912         1.48229       -0.575016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24433054     iterations=     9 aa     -2.01261        -2.17158       -0.228778E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81313340     iterations=    14 aa      2.24782        -1.49716        -1.26487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30662937     iterations=    21 aa     0.762269       -0.924960        -1.25312    
guidesymopt> BEST orientation guidesym value     -21.31325879     for aa     -2.313566963        0.4172966977       -0.9663632826     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3315207     RMS=    0.6309302270E-02
guidesymcheck> mean and sd:         0.3661357751        0.3078335462 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3820061810        0.3414575822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5863665525        2.7197883653       -3.9089514440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35329 E=    -120.798587038752     steps=   93 RMS= 0.42555E-02 Markov E=    -121.331520749708     t=     2146.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35330 E=    -120.586420618162     steps=   48 RMS= 0.77229E-02 Markov E=    -121.331520749708     t=     2146.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35331 E=    -120.897233088698     steps=   58 RMS= 0.68469E-02 Markov E=    -121.331520749708     t=     2146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35332 E=    -121.330894592928     steps=   71 RMS= 0.71111E-02 Markov E=    -121.331520749708     t=     2146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35333 E=    -121.003356624355     steps=   78 RMS= 0.73145E-02 Markov E=    -121.330894592928     t=     2146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35334 E=    -120.779395599407     steps=   72 RMS= 0.62881E-02 Markov E=    -121.330894592928     t=     2146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35335 E=    -119.452375536953     steps=  113 RMS= 0.73359E-02 Markov E=    -121.330894592928     t=     2146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35336 E=    -120.630552822068     steps=   90 RMS= 0.72984E-02 Markov E=    -121.330894592928     t=     2146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35337 E=    -119.001593230408     steps=   92 RMS= 0.76455E-02 Markov E=    -121.330894592928     t=     2146.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35338 E=    -119.543354406500     steps=   62 RMS= 0.70567E-02 Markov E=    -121.330894592928     t=     2146.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35339 E=    -119.369410088457     steps=  152 RMS= 0.61547E-02 Markov E=    -121.330894592928     t=     2146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35340 E=    -120.855111334718     steps=   50 RMS= 0.75288E-02 Markov E=    -121.330894592928     t=     2146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35341 E=    -119.786698486512     steps=  103 RMS= 0.74032E-02 Markov E=    -121.330894592928     t=     2146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35342 E=    -121.426605491493     steps=   81 RMS= 0.55108E-02 Markov E=    -121.330894592928     t=     2146.8
guidesymopt> initial guidesym value for identity orientation=    -19.96759120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78940237    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42744484     iterations=    21 aa      1.12096        0.258187         2.32470    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28423837     iterations=    11 aa      2.29089         1.90978         1.09334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61712815     iterations=    11 aa     0.228447        -1.01071         1.88154    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86180512     iterations=    16 aa     -1.18429        -2.28094        -1.23682    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86180512     iterations=    18 aa      2.38416        0.613178         1.08709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78940237     iterations=    17 aa    -0.695813E-01     2.29589       -0.838392    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86180512     iterations=    26 aa     0.595408         1.07185        -2.31005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78940237     iterations=    11 aa     0.387962         2.34461        -1.02840    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86180512     iterations=     9 aa      1.08912        -1.93049       -0.282818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12777988     iterations=     7 aa      1.03111        0.168727       -0.168352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02363911     iterations=     7 aa      1.46337        0.671048        -1.19951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87627134     iterations=     8 aa     -2.30826        0.834956       -0.284104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35506966     iterations=    10 aa     -1.04631       -0.542719       -0.482389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24131415     iterations=    13 aa     -1.58194       -0.250397        0.356114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61712815     iterations=     7 aa      1.77495         1.41200       -0.110802    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86180512     iterations=    13 aa     0.810021        -2.08583       -0.439542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78940237     iterations=     9 aa     -2.01785        0.868377        0.430102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04757887     iterations=    14 aa    -0.263757         3.11928        0.162428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02363911     iterations=    18 aa    -0.339389        -1.62812        0.276028    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86180512     iterations=    21 aa    -0.267143        -2.36568       -0.931683    
guidesymopt> BEST orientation guidesym value     -20.86180512     for aa    -0.2671431760        -2.365678676       -0.9316828077     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4266055     RMS=    0.5510759445E-02
guidesymcheck> mean and sd:         0.3980212555        0.2914927308 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4303034635        0.3427254380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5243006478        1.9947995070       -2.8519215770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35343 E=    -120.277628514877     steps=   69 RMS= 0.66103E-02 Markov E=    -121.426605491493     t=     2146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35344 E=    -120.625171192804     steps=   69 RMS= 0.76643E-02 Markov E=    -121.426605491493     t=     2146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35345 E=    -118.769035805821     steps=   84 RMS= 0.62511E-02 Markov E=    -121.426605491493     t=     2147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35346 E=    -119.077055165019     steps=  103 RMS= 0.76076E-02 Markov E=    -121.426605491493     t=     2147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35347 E=    -121.426374681650     steps=   99 RMS= 0.72260E-02 Markov E=    -121.426605491493     t=     2147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35348 E=    -121.425354849737     steps=   66 RMS= 0.66503E-02 Markov E=    -121.426374681650     t=     2147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35349 E=    -120.481023634489     steps=  107 RMS= 0.64893E-02 Markov E=    -121.425354849737     t=     2147.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35350 E=    -121.426246954371     steps=   64 RMS= 0.68160E-02 Markov E=    -121.425354849737     t=     2147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35351 E=    -121.130138944316     steps=  101 RMS= 0.72077E-02 Markov E=    -121.426246954371     t=     2147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35352 E=    -121.426930321473     steps=   71 RMS= 0.47900E-02 Markov E=    -121.426246954371     t=     2147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35353 E=    -120.295102557540     steps=   79 RMS= 0.70175E-02 Markov E=    -121.426930321473     t=     2147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35354 E=    -120.669805979559     steps=   79 RMS= 0.58363E-02 Markov E=    -121.426930321473     t=     2147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35355 E=    -121.425726121139     steps=   52 RMS= 0.75575E-02 Markov E=    -121.426930321473     t=     2147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35356 E=    -120.396069420479     steps=   64 RMS= 0.69825E-02 Markov E=    -121.425726121139     t=     2147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35357 E=    -120.838429440387     steps=   64 RMS= 0.46465E-02 Markov E=    -121.425726121139     t=     2147.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35358 E=    -120.897997665728     steps=  100 RMS= 0.69351E-02 Markov E=    -121.425726121139     t=     2147.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35359 E=    -121.167601073526     steps=  116 RMS= 0.55338E-02 Markov E=    -121.425726121139     t=     2147.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35360 E=    -119.610134378994     steps=  121 RMS= 0.72341E-02 Markov E=    -121.425726121139     t=     2147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35361 E=    -121.073638491916     steps=   77 RMS= 0.76321E-02 Markov E=    -121.425726121139     t=     2147.8
guidesymopt> initial guidesym value for identity orientation=    -19.86759178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65118408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30231870     iterations=    17 aa      1.20615        -1.36925        0.126645    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65118408     iterations=     9 aa    -0.512944        -1.11641        -2.09468    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71995717     iterations=    21 aa      2.06816         1.80611         1.42945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45379959     iterations=    11 aa    -0.338244         2.43418        0.940428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10495493     iterations=    11 aa      1.27163        -1.05992         1.21854    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83609644     iterations=     9 aa     0.461442       -0.623720        -1.61954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50554783     iterations=    27 aa     0.969843        -1.67760        -2.72322    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84474344     iterations=     9 aa    -0.811362        -2.05302        0.540454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45379959     iterations=     5 aa    -0.701171       -0.542430       -0.205491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65118408     iterations=     7 aa     -1.31423         1.70790       -0.887643E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91493717     iterations=    14 aa     -2.04165        -2.46843        0.109122    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84474344     iterations=     8 aa     -2.27384        0.882177        -1.16133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71995717     iterations=    11 aa     -1.41896        -2.19495        -1.32671    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84474344     iterations=    13 aa     0.517093        0.855700        0.561798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30231870     iterations=     9 aa      1.70529       -0.794517        0.702002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27272052     iterations=    10 aa      1.70189       -0.181521E-01   -0.427334E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99241205     iterations=     8 aa    -0.423023        0.653276         1.95567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93069787     iterations=    15 aa      2.34636        -1.98077       -0.117033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02140524     iterations=     9 aa    -0.304637        -2.91604        0.192422    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84474344     iterations=     6 aa      1.07011       -0.316940E-02    -1.32020    
guidesymopt> BEST orientation guidesym value     -20.84474344     for aa    -0.8113617576        -2.053017746        0.5404543729     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0736385     RMS=    0.7632082131E-02
guidesymcheck> mean and sd:         0.3927193986        0.2870023568 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4034997057        0.3178641447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5639952546        2.4757633783       -3.8851651709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35362 E=    -120.990069537196     steps=   75 RMS= 0.75984E-02 Markov E=    -121.073638491916     t=     2147.9
guidesymopt> initial guidesym value for identity orientation=    -19.87628036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64088593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97934773     iterations=     7 aa     0.247061        -1.54072        0.326428    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73406508     iterations=    27 aa      1.50212        -1.58337        0.121581E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64088593     iterations=    16 aa      1.03225       -0.245291         1.14324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39763706     iterations=     8 aa    -0.276104         2.43712        0.919895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39763706     iterations=    13 aa      2.42217       -0.372014       -0.915588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29821946     iterations=    12 aa      2.08885        0.398522         1.51952    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73406508     iterations=    12 aa     0.599017E-01     1.06132        -1.47308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84071778     iterations=     8 aa      1.84199        -1.06494         2.00234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26451540     iterations=     7 aa     0.653101        -1.71401        -1.60004    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73406508     iterations=    14 aa     -2.85885        -1.21272        -1.51859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34733398     iterations=    10 aa      1.06814        0.584940       -0.260023    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73406508     iterations=    19 aa     0.298471        -2.24960       -0.682283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64088593     iterations=     9 aa    -0.537768        -1.11550        -2.08387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97715822     iterations=     9 aa     0.336146E-02    0.242712         1.19293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85458200     iterations=    15 aa    -0.558934        0.609112         2.23700    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79535181     iterations=    12 aa     -1.25865        -1.76703        0.302200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73406508     iterations=    13 aa     -1.05843        0.343193E-01     1.44657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73406508     iterations=    24 aa     0.110731        -2.29229       -0.768934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73406508     iterations=    13 aa     0.829211         1.04815        -2.53993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80480573     iterations=    14 aa    -0.268087         1.83028         1.55087    
guidesymopt> BEST orientation guidesym value     -20.79535181     for aa     -1.258649309        -1.767025926        0.3021996121     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9900695     RMS=    0.7598423815E-02
guidesymcheck> mean and sd:         0.4160770141        0.3540072758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9863391819        1.9863391819       -2.9562700767
guidesymcheck> mean and sd:         0.4376758790        0.4196645144 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.7144215418        2.5823966409       -3.8739702476
      14        2.3998810945        4.3862202764       -2.9562700767
guidesymcheck> suggest replacing atom       14 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35363 E=     -121.3261491133 steps=   82 RMS= 0.54062E-02                               t=     2148.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35364 E=     -120.6318283290 steps=   62 RMS= 0.79522E-02                               t=     2148.0
guidesymcheck> new minimum improves the energy from     -120.9900695     to     -121.3261491    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35365 E=    -121.325071361839     steps=  119 RMS= 0.58560E-02 Markov E=    -121.326149113336     t=     2148.1
guidesymopt> initial guidesym value for identity orientation=    -20.12697970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37182844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20074362     iterations=    11 aa      1.45349        0.723315        -1.17775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21423849     iterations=    10 aa     0.847964         2.96115        0.114675    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27808178     iterations=    12 aa     0.710154        -1.42077        0.789031    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47609538     iterations=    14 aa      1.08321       -0.766866        0.697938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70961810     iterations=    10 aa    -0.816097        0.620726       -0.960700E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14349967     iterations=    22 aa     -2.30179        0.207830       -0.918309    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14349967     iterations=    29 aa      1.10098       -0.112837        -1.52586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83049517     iterations=    11 aa      1.09393        0.279810         1.82174    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14349967     iterations=     8 aa     0.518599        0.858549        0.531669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83049517     iterations=    13 aa    -0.467233        -1.12868        -2.19333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32817539     iterations=    11 aa      1.34435       -0.838010E-01   -0.944759E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28922112     iterations=     8 aa     -1.25934        -1.45359         1.81377    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14349967     iterations=    23 aa      1.10983       -0.637788        -2.25685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70961810     iterations=     8 aa    -0.768842        -2.39927        -1.35924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09136894     iterations=     9 aa    -0.530155       -0.194796        0.882319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88725205     iterations=     9 aa      2.37975        0.690573         1.17160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09136894     iterations=     7 aa      1.82653        -1.97302       -0.498330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70961810     iterations=    11 aa    -0.531932        0.913456       -0.810424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29055402     iterations=    15 aa     0.632897         2.58731        -1.70631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73250932     iterations=    12 aa     0.802843         2.16097        0.520939    
guidesymopt> BEST orientation guidesym value     -21.14349967     for aa     0.5185991094        0.8585486463        0.5316686873     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3250714     RMS=    0.5856013838E-02
guidesymcheck> mean and sd:         0.3981179927        0.3279375978 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3980965519        0.3243696828 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35366 E=    -121.321687247729     steps=   68 RMS= 0.75226E-02 Markov E=    -121.325071361839     t=     2148.1
guidesymopt> initial guidesym value for identity orientation=    -20.07592450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32074842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34194369     iterations=    11 aa      1.23404        -1.03066        -1.17818    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65549903     iterations=     9 aa      1.68140        0.901382         2.39968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34194369     iterations=    11 aa     0.993605        -1.39639        -1.56345    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20163632     iterations=    16 aa      1.44037       -0.462605        0.402685E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25763563     iterations=    12 aa     0.290923        0.985462         1.05143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87308368     iterations=     8 aa     0.131841        -1.05315         1.72540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27686466     iterations=     8 aa     -1.17805         1.76050         1.17376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08365238     iterations=    15 aa     0.169777        0.286338E-01    -1.19494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79978458     iterations=    11 aa      2.22677       -0.300947E-01    0.711596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64296981     iterations=     8 aa    -0.704298        0.220269        0.748058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34194369     iterations=    10 aa      1.46628       -0.329914       -0.428958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34194369     iterations=    14 aa     -1.17358         1.44005        -1.37245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00840409     iterations=     6 aa     -1.16529        -2.24245        0.225539E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87308368     iterations=    12 aa     0.244124E-02     2.37129        0.854559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34194369     iterations=     8 aa     0.269007        -2.02716        -2.21291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79978458     iterations=    14 aa      2.13954         1.19967         1.22649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32074842     iterations=     8 aa    -0.318357         1.31541       -0.747366    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25763563     iterations=     8 aa     -1.07261        -1.91362        0.399322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34194369     iterations=    10 aa     0.299277        -2.00849        -2.19412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87308368     iterations=    18 aa     0.255612        -1.07040         1.92196    
guidesymopt> BEST orientation guidesym value     -21.25763563     for aa     0.2909233509        0.9854622923         1.051434479     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3216872     RMS=    0.7522621395E-02
guidesymcheck> mean and sd:         0.3845028123        0.3093470786 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3873475191        0.3090590138 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35367 E=    -121.319977295655     steps=   52 RMS= 0.76391E-02 Markov E=    -121.321687247729     t=     2148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35368 E=    -120.544176296765     steps=   57 RMS= 0.78664E-02 Markov E=    -121.319977295655     t=     2148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35369 E=    -120.289826345539     steps=  133 RMS= 0.75651E-02 Markov E=    -121.319977295655     t=     2148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35370 E=    -121.152310796213     steps=   81 RMS= 0.59589E-02 Markov E=    -121.319977295655     t=     2148.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35371 E=    -121.326212277032     steps=   57 RMS= 0.53474E-02 Markov E=    -121.319977295655     t=     2148.4
guidesymopt> initial guidesym value for identity orientation=    -20.10974796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32838773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83313257     iterations=    13 aa     0.257457       -0.998845       -0.882564    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83313257     iterations=    10 aa    -0.273657         2.21655       -0.696848    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93806697     iterations=    13 aa    -0.610249        0.725321       -0.598157E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73671687     iterations=    15 aa    -0.792447       -0.383062       -0.850380    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21998499     iterations=    14 aa     -1.73193        -1.28345       -0.939386E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01826673     iterations=     8 aa      1.18478         1.68455       -0.643692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66906872     iterations=    11 aa     0.880742E-01    0.818885        -1.85261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31591882     iterations=     7 aa     -1.10952        -2.17481         1.51646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73671687     iterations=    14 aa     0.858838E-01     2.37608        0.636067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83127011     iterations=    10 aa    -0.847046       -0.368276       -0.629416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23210756     iterations=     9 aa      1.54861        -2.69568       -0.164524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83313257     iterations=    13 aa     -1.25638         1.74447       -0.129356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31591882     iterations=     6 aa     0.778970         1.21256         2.11289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83127011     iterations=    13 aa      2.39257       -0.438236       -0.950329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83313257     iterations=    15 aa     0.564285       -0.822371       -0.245231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66906872     iterations=    13 aa     0.277743        -2.53953       -0.644054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64011917     iterations=    15 aa    -0.774302        -1.35030        -1.75843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08896660     iterations=    16 aa     0.138737        0.545894E-01   -0.769347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64011917     iterations=    14 aa     0.857273        -1.00491        0.282677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83313257     iterations=    17 aa      1.15603        0.227804         1.86112    
guidesymopt> BEST orientation guidesym value     -21.21998499     for aa     -1.731932660        -1.283454845       -0.9393862423E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3262123     RMS=    0.5347418778E-02
guidesymcheck> mean and sd:         0.3931491210        0.3148857310 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3882611476        0.3169936932 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35372 E=    -120.692319979254     steps=  111 RMS= 0.64808E-02 Markov E=    -121.326212277032     t=     2148.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35373 E=    -119.834832552120     steps=   81 RMS= 0.64082E-02 Markov E=    -121.326212277032     t=     2148.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35374 E=    -119.286992368435     steps=   89 RMS= 0.73486E-02 Markov E=    -121.326212277032     t=     2148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35375 E=    -121.338696980504     steps=  150 RMS= 0.78302E-02 Markov E=    -121.326212277032     t=     2148.7
guidesymopt> initial guidesym value for identity orientation=    -20.17436711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25372455    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20160282     iterations=    12 aa     0.275267         1.01687         1.07737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39942679     iterations=     6 aa     0.850419       -0.834452       -0.959030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86672980     iterations=    20 aa    -0.856695       -0.364191       -0.659129    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20160282     iterations=     7 aa     -2.29370        0.507339        -1.02818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78500568     iterations=    11 aa    -0.537905         2.13254       -0.543013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92901994     iterations=    12 aa     0.752113         1.04605        -2.44130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70300600     iterations=    13 aa      1.37055        -2.03639       -0.256382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63943801     iterations=    11 aa    -0.791782        0.458720E-01     1.65485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78500568     iterations=    11 aa     -1.58929         1.44945        0.129574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27359096     iterations=    11 aa     -1.67453        0.822917E-01   -0.150551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35431803     iterations=    12 aa      1.04652         1.63218       -0.342178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39942679     iterations=     9 aa     -2.01436       -0.292635        0.481813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39942679     iterations=    13 aa     -1.50362        -1.73184         1.30244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78500568     iterations=    11 aa    -0.853109        -1.06676        -2.48097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27359096     iterations=    12 aa     -1.28359         1.32366        -1.25031    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78500568     iterations=    10 aa     0.941872       -0.403671        0.815281    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86672980     iterations=    15 aa      1.02460         2.00897        0.371496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70300600     iterations=     9 aa     0.118438E-01    -2.59534       -0.732263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27359096     iterations=    25 aa     0.303953        -1.98542        -2.21669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25825457     iterations=     8 aa     -1.08817         1.25294       -0.776802    
guidesymopt> BEST orientation guidesym value     -21.20160282     for aa     0.2752674850         1.016873451         1.077374269     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3386970     RMS=    0.7830200002E-02
guidesymcheck> mean and sd:         0.4063400368        0.3350425485 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3995942729        0.3196604561 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35376 E=    -120.023045603960     steps=   68 RMS= 0.78305E-02 Markov E=    -121.338696980504     t=     2148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35377 E=    -120.713146766551     steps=   97 RMS= 0.72582E-02 Markov E=    -121.338696980504     t=     2148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35378 E=    -120.925741847393     steps=   70 RMS= 0.58566E-02 Markov E=    -121.338696980504     t=     2148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35379 E=    -121.325915862063     steps=   78 RMS= 0.69089E-02 Markov E=    -121.338696980504     t=     2148.9
guidesymopt> initial guidesym value for identity orientation=    -20.13123838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81177348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75557833     iterations=     9 aa     -1.00212        0.118075        -1.57941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51368249     iterations=    16 aa     0.202980E-01     2.15114         1.01211    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90148288     iterations=    11 aa    -0.747478        0.618003        0.286196    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90148288     iterations=    20 aa      1.04151        0.984383        -2.73046    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90148288     iterations=    16 aa     -1.05238        -1.13054         2.93064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75557833     iterations=    12 aa    -0.404507       -0.824134        0.703775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23101275     iterations=    13 aa     -3.12328        0.798803        0.828922E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04208938     iterations=    10 aa    -0.228128E-01   -0.344307        -1.85468    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15889217     iterations=     8 aa     0.789557        0.598306       -0.154936    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54343884     iterations=    12 aa     -1.48367        -2.42575        -1.02952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75557833     iterations=     9 aa      1.00364         2.04252        0.404092    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15889217     iterations=     7 aa    -0.219947        -2.26873        0.830334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14628469     iterations=     6 aa     -1.99058         2.12261        0.670630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00539680     iterations=    10 aa    -0.164126        0.500776         2.09799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50849240     iterations=     7 aa     -2.14927       -0.280801         1.52911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38287712     iterations=     8 aa    -0.292401E-01    -1.93672       -0.942296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30144840     iterations=    12 aa     0.466369        -1.24363        -1.74266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75557833     iterations=    13 aa    -0.393153       -0.831424        0.730827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81177348     iterations=     9 aa      1.57387         2.16635        -1.39125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20039974     iterations=     7 aa      1.60763        0.495985        -1.41582    
guidesymopt> BEST orientation guidesym value     -21.15889217     for aa    -0.2199472646        -2.268730948        0.8303335004     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3259159     RMS=    0.6908874812E-02
guidesymcheck> mean and sd:         0.3971762675        0.3244692866 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4002770424        0.3349378429 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35380 E=    -121.275448119937     steps=  100 RMS= 0.73266E-02 Markov E=    -121.325915862063     t=     2149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35381 E=    -120.349706804318     steps=   94 RMS= 0.76189E-02 Markov E=    -121.325915862063     t=     2149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35382 E=    -121.321449172236     steps=   49 RMS= 0.73410E-02 Markov E=    -121.325915862063     t=     2149.1
guidesymopt> initial guidesym value for identity orientation=    -20.12240829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81065978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04851440     iterations=     7 aa    -0.133234         1.34666        -2.55993    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81065978     iterations=     9 aa      1.08788        0.760532         2.47696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16653824     iterations=     9 aa    -0.337946        -2.24006        0.779366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51611243     iterations=    10 aa     -2.06456        0.762964E-01     1.34278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28685335     iterations=    10 aa    -0.937855        -2.31437         1.56590    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23703516     iterations=    14 aa    -0.100608        0.559023E-01    -1.63033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20608198     iterations=     8 aa     -2.14853        0.885069        -2.15753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07253540     iterations=    10 aa    -0.739961        -2.00029       -0.357898E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76132190     iterations=     9 aa    -0.820329       -0.396120       -0.536068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76132190     iterations=     8 aa    -0.310060       -0.881790        0.920066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07253540     iterations=     8 aa     -2.03344        -1.02053       -0.885079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38981076     iterations=     9 aa     -1.11171        0.739123        0.535420    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16653824     iterations=    13 aa      1.10766       -0.585903        -2.18202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34000564     iterations=     7 aa    -0.812952         1.86838        -1.71239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76132190     iterations=    16 aa     0.377762        -1.06189         2.15510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90426926     iterations=    11 aa    -0.346683E-01     1.04133        -1.26940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34000564     iterations=    15 aa     -1.64785       -0.338651        0.234650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28685335     iterations=     8 aa     -1.30955        -1.95614         1.39021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28907874     iterations=    10 aa     -1.81807        0.745720         1.78458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15236662     iterations=    13 aa     -2.01609         2.10284        0.692742    
guidesymopt> BEST orientation guidesym value     -21.16653824     for aa      1.107660785       -0.5859033673        -2.182024399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3214492     RMS=    0.7340986619E-02
guidesymcheck> mean and sd:         0.3995203181        0.3363095907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3957175464        0.3260883562 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35383 E=    -120.056793321303     steps=  196 RMS= 0.64742E-02 Markov E=    -121.321449172236     t=     2149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35384 E=    -120.381619396478     steps=  127 RMS= 0.70148E-02 Markov E=    -121.321449172236     t=     2149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35385 E=    -120.861918820468     steps=   80 RMS= 0.74132E-02 Markov E=    -121.321449172236     t=     2149.3
guidesymopt> initial guidesym value for identity orientation=    -20.09918733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22020217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87436815     iterations=    11 aa      1.11002        0.725534         2.35142    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13041439     iterations=    11 aa     -2.20777         1.47046        0.424691    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22020217     iterations=     8 aa    -0.322796         1.14738         2.07077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82189774     iterations=     9 aa      2.07720        0.908894       -0.335141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35664664     iterations=    12 aa      1.05897        0.589818         1.25797    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22020217     iterations=    14 aa     -2.02156       -0.860066       -0.339590    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22020217     iterations=     9 aa     0.980074        -2.36276         1.27649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82189774     iterations=    14 aa      1.40690         1.75859        0.184100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35664664     iterations=    16 aa     0.629680        -1.08161        -1.48605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98444271     iterations=    17 aa    -0.536099        0.803255       -0.238681    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22020217     iterations=    16 aa     0.916614        -1.17651        -2.84519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44156600     iterations=    10 aa    -0.313499        -1.97022        -1.18056    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22020217     iterations=    13 aa     -1.65355        -1.41545        0.699864E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80391115     iterations=    26 aa      1.71315        -1.25090       -0.295164E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80391115     iterations=     5 aa     0.194889         1.23255        -2.00857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33974314     iterations=    10 aa    -0.277890        -1.19187        0.178758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28848190     iterations=    15 aa     -1.48358        -1.03040         1.52263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19367203     iterations=    18 aa      2.02178       -0.435436         2.05673    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22020217     iterations=     8 aa     0.557288        -2.39710         1.14725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80391115     iterations=    19 aa    -0.191345         1.11054        -1.43641    
guidesymopt> BEST orientation guidesym value     -21.22020217     for aa     0.9800743728        -2.362761792         1.276489213     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8619188     RMS=    0.7413176534E-02
guidesymcheck> mean and sd:         0.3885711875        0.3067395113 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.3270508033        1.3270508033       -3.7183175376
guidesymcheck> mean and sd:         0.3908600604        0.3060296137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35386 E=    -119.479690789594     steps=   71 RMS= 0.75478E-02 Markov E=    -120.861918820468     t=     2149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35387 E=    -120.954738150673     steps=  134 RMS= 0.78740E-02 Markov E=    -120.861918820468     t=     2149.5
guidesymopt> initial guidesym value for identity orientation=    -20.28164753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95187445    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36579431     iterations=    10 aa     0.325579E-01    0.101377         2.66794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53821876     iterations=    12 aa     0.260596        -1.35068       -0.609736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39853973     iterations=    14 aa     -1.06092        -1.55566         1.32354    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11423142     iterations=    21 aa     -1.00307        -2.26281        -1.18815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28612012     iterations=    11 aa     -1.98972       -0.555099        0.595351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28612012     iterations=     9 aa     0.833770         1.08955         1.95118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11868210     iterations=    13 aa     -1.07432        -1.25632       -0.485343    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11423142     iterations=    10 aa     -2.18722        -1.76526        -1.48597    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11423142     iterations=    10 aa     -1.77945        -2.00191        -1.40619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80020573     iterations=     9 aa     -1.65766         1.39749        0.790141E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11423142     iterations=    12 aa      1.80795        -1.22368        0.292922    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11423142     iterations=    17 aa    -0.961120        0.328805        0.956869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57107130     iterations=    10 aa      1.29064         2.84221         1.11799    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19523479     iterations=    10 aa     -1.78732         2.12988        -1.46458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44607459     iterations=     9 aa      1.40605        -2.14688       -0.877823E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04922258     iterations=    13 aa     -2.41322       -0.200650        -1.39519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25288906     iterations=    13 aa      1.76327         2.12458        0.659178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30210947     iterations=    11 aa    -0.627523        -2.08043        -2.13627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95187445     iterations=    12 aa      2.03621        0.978225       -0.344103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95187445     iterations=    13 aa    -0.290489         2.41418        0.943627    
guidesymopt> BEST orientation guidesym value     -21.19523479     for aa     -1.787316205         2.129878776        -1.464584629     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9547382     RMS=    0.7873985999E-02
guidesymcheck> mean and sd:         0.3753506641        0.2821742554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4045304842        0.3526657522 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.4988818563        1.9392323476       -3.6750679021
       5        1.7781813857        2.7468556050       -3.8029219266
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35388 E=     -120.9666761851 steps=   48 RMS= 0.74437E-02                               t=     2149.6
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35389 E=     -119.9416206471 steps=  122 RMS= 0.64781E-02                               t=     2149.6
guidesymcheck> new minimum improves the energy from     -120.9547382     to     -120.9666762    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35390 E=    -120.966137580121     steps=   67 RMS= 0.68472E-02 Markov E=    -120.966676185139     t=     2149.7
guidesymopt> initial guidesym value for identity orientation=    -20.36496822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10060419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32158483     iterations=     7 aa      1.17815         1.68178         1.97015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42324912     iterations=    15 aa    -0.412892        -1.79861         2.08301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94660574     iterations=    11 aa     -2.10770        -1.55183         1.36779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41310134     iterations=    19 aa    -0.670296E-01   -0.441273        0.511927    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46493245     iterations=    11 aa     0.926105        -1.36916        0.972041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42324912     iterations=    16 aa      1.70593        0.247410        0.195396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87100585     iterations=    14 aa      1.99547       -0.527977       -0.664844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94660574     iterations=    25 aa     0.753833       -0.626511        0.762645E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10060419     iterations=    14 aa    -0.880388       -0.301382       -0.856072    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32534203     iterations=    20 aa    -0.519459        -2.19574        0.698108    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32534203     iterations=    12 aa     0.808365        0.547994       -0.219108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10060419     iterations=    12 aa     -1.80262         2.09979         1.33217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44921215     iterations=    16 aa      2.60562         1.79669       -0.185689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42324912     iterations=    15 aa     -1.33369        0.593938       -0.708330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50416429     iterations=    11 aa     -1.75424        0.681461        0.770646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94660574     iterations=    16 aa    -0.561788         2.16776       -0.656824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36554310     iterations=     9 aa    -0.138558E-01     2.91994       -0.358189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32534203     iterations=    16 aa     -2.24946         1.05112        -1.20184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44550571     iterations=    11 aa      1.39029         1.36233       -0.545523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44921215     iterations=    10 aa     0.133400        0.610421E-02     1.54037    
guidesymopt> BEST orientation guidesym value     -21.32534203     for aa     -2.249455074         1.051115147        -1.201837356     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9661376     RMS=    0.6847211023E-02
guidesymcheck> mean and sd:         0.3637935808        0.2913817711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3231148933        1.3231148933       -3.6734519519
guidesymcheck> mean and sd:         0.3952793923        0.3681885986 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6266345340        2.1654484339       -3.6534694038
       5        1.8927420714        2.7530741041       -3.5641250820
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35391 E=     -120.9298397695 steps=   37 RMS= 0.72428E-02                               t=     2149.7
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35392 E=     -119.8137637828 steps=   65 RMS= 0.77804E-02                               t=     2149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35393 E=    -119.650889193768     steps=   83 RMS= 0.49951E-02 Markov E=    -120.966137580121     t=     2149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35394 E=    -120.930396821609     steps=   75 RMS= 0.51422E-02 Markov E=    -120.966137580121     t=     2149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35395 E=    -119.232446810354     steps=  126 RMS= 0.62856E-02 Markov E=    -120.966137580121     t=     2149.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35396 E=    -119.547993266253     steps=   67 RMS= 0.72764E-02 Markov E=    -120.966137580121     t=     2150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35397 E=    -120.219311346458     steps=  128 RMS= 0.64501E-02 Markov E=    -120.966137580121     t=     2150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35398 E=    -119.751632509114     steps=  130 RMS= 0.74202E-02 Markov E=    -120.966137580121     t=     2150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35399 E=    -120.352396638613     steps=   73 RMS= 0.72491E-02 Markov E=    -120.966137580121     t=     2150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35400 E=    -120.269447008714     steps=   71 RMS= 0.72056E-02 Markov E=    -120.966137580121     t=     2150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35401 E=    -118.899322978876     steps=   97 RMS= 0.79503E-02 Markov E=    -120.966137580121     t=     2150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35402 E=    -120.020898594962     steps=  103 RMS= 0.70575E-02 Markov E=    -120.966137580121     t=     2150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35403 E=    -120.967032321079     steps=   80 RMS= 0.50317E-02 Markov E=    -120.966137580121     t=     2150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35404 E=    -119.063533271067     steps=   65 RMS= 0.73291E-02 Markov E=    -120.967032321079     t=     2150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35405 E=    -120.965878266060     steps=   72 RMS= 0.75277E-02 Markov E=    -120.967032321079     t=     2150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35406 E=    -120.071759813826     steps=  104 RMS= 0.75882E-02 Markov E=    -120.965878266060     t=     2150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35407 E=    -120.511944173471     steps=   83 RMS= 0.77408E-02 Markov E=    -120.965878266060     t=     2150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35408 E=    -120.034061021420     steps=  161 RMS= 0.65876E-02 Markov E=    -120.965878266060     t=     2150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35409 E=    -119.282951498654     steps=  117 RMS= 0.76164E-02 Markov E=    -120.965878266060     t=     2150.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35410 E=    -120.561504336910     steps=   67 RMS= 0.59405E-02 Markov E=    -120.965878266060     t=     2150.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35411 E=    -119.766377580992     steps=  104 RMS= 0.72038E-02 Markov E=    -120.965878266060     t=     2150.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35412 E=    -120.966847464861     steps=   73 RMS= 0.63297E-02 Markov E=    -120.965878266060     t=     2150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35413 E=    -120.117592300451     steps=  133 RMS= 0.64327E-02 Markov E=    -120.966847464861     t=     2150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35414 E=    -120.967113764634     steps=   74 RMS= 0.77664E-02 Markov E=    -120.966847464861     t=     2151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35415 E=    -120.105388401504     steps=  125 RMS= 0.54853E-02 Markov E=    -120.967113764634     t=     2151.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35416 E=    -120.690545937971     steps=  168 RMS= 0.38357E-02 Markov E=    -120.967113764634     t=     2151.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35417 E=    -120.966772954093     steps=   53 RMS= 0.76893E-02 Markov E=    -120.967113764634     t=     2151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35418 E=    -119.374156361359     steps=  121 RMS= 0.77473E-02 Markov E=    -120.966772954093     t=     2151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35419 E=    -120.954513180663     steps=  105 RMS= 0.75028E-02 Markov E=    -120.966772954093     t=     2151.3
guidesymopt> initial guidesym value for identity orientation=    -20.36330809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09388089    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91071494     iterations=    13 aa      1.05482       -0.468646E-01     1.28604    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09388089     iterations=    15 aa      2.38538       -0.821185        -1.12899    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34170936     iterations=    12 aa     0.276653        -1.80563        -1.54783    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09388089     iterations=    17 aa    -0.290534       -0.903139        0.848949    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09388089     iterations=    12 aa    -0.902588       -0.301741       -0.887685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16487581     iterations=    13 aa     -2.28427       -0.414663        0.210596    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22084249     iterations=    12 aa      1.03604        0.656008E-01    -1.19566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09388089     iterations=    28 aa    -0.802038       -0.468127       -0.507239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54209930     iterations=     6 aa     0.868379        -2.46779       -0.279931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45284118     iterations=     8 aa     0.105592        0.772635E-01     2.38147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15863895     iterations=    16 aa    -0.117267         1.03622        -1.08923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91071494     iterations=     9 aa     0.674972       -0.706489       -0.110691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09388089     iterations=    15 aa    -0.387736       -0.850629        0.633684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85609701     iterations=    10 aa      1.13812        -1.85033       -0.512616    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22084249     iterations=    11 aa      1.03315        0.759578E-01    -1.17725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91071494     iterations=    14 aa     -2.32626       -0.557393         1.05748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91071494     iterations=     5 aa    -0.196790        -1.12722        -1.80763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33092739     iterations=     9 aa     -1.49876        0.589785        -1.04689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45284118     iterations=    16 aa    -0.366258E-01   -0.131398        -2.56178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16487581     iterations=     8 aa    -0.112484        -2.86488         1.26196    
guidesymopt> BEST orientation guidesym value     -21.22084249     for aa      1.036035031        0.6560078147E-01    -1.195662724     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9545132     RMS=    0.7502773960E-02
guidesymcheck> mean and sd:         0.4015663913        0.3664655542 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.6916110384        1.6916110384       -3.6710239845
       5        1.9146587431        1.9146587431       -3.7612213118
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35420 E=     -120.9297476736 steps=   43 RMS= 0.66774E-02                               t=     2151.4
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35421 E=     -119.8138740676 steps=   64 RMS= 0.67329E-02                               t=     2151.4
guidesymcheck> mean and sd:         0.3667872731        0.2836571996 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.2273807078        1.2679053157       -3.5712231356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35422 E=    -118.998278813424     steps=  111 RMS= 0.63445E-02 Markov E=    -120.954513180663     t=     2151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35423 E=    -118.963417681420     steps=  113 RMS= 0.60178E-02 Markov E=    -120.954513180663     t=     2151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35424 E=    -119.839398171869     steps=  134 RMS= 0.73983E-02 Markov E=    -120.954513180663     t=     2151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35425 E=    -119.624021704587     steps=  107 RMS= 0.66850E-02 Markov E=    -120.954513180663     t=     2151.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35426 E=    -120.537976507362     steps=   70 RMS= 0.60750E-02 Markov E=    -120.954513180663     t=     2151.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35427 E=    -121.002717401937     steps=   69 RMS= 0.74159E-02 Markov E=    -120.954513180663     t=     2151.7
guidesymopt> initial guidesym value for identity orientation=    -20.34970154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43725274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21537403     iterations=     8 aa     -2.21033       -0.389361       -0.632981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03323935     iterations=    27 aa      1.93058         1.12205       -0.314569    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03323935     iterations=    17 aa      1.01207       -0.968270         2.80263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87660608     iterations=    10 aa     -1.05892       -0.727868         2.12244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87660608     iterations=    12 aa    -0.708476        -1.52903         2.96344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79762249     iterations=    10 aa      1.03399         2.31552        -1.24327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87660608     iterations=    11 aa     -1.25826        -2.34435        -1.48850    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21537403     iterations=     9 aa     0.609281        0.759592        0.286585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03323935     iterations=    15 aa    -0.927855       -0.275611       -0.968221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06963435     iterations=    11 aa    -0.947418        0.370057        0.888214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79762249     iterations=     9 aa      2.02797         1.95245        -1.46756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06963435     iterations=    14 aa    -0.349686        0.936889       -0.653892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06963435     iterations=     7 aa     -1.16697       -0.463972         2.22234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03323935     iterations=     6 aa      2.09910        0.830273       -0.476003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43725274     iterations=    18 aa    -0.797669E-01    -3.16528        0.143528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79762249     iterations=     7 aa     -1.87650         1.13191        0.255984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06963435     iterations=     8 aa     0.756779        -2.05595       -0.412889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39893688     iterations=     6 aa     0.289952         1.54367       -0.271246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79762249     iterations=    19 aa     -1.24952         1.79671       -0.220673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46467190     iterations=    12 aa    -0.296842        0.428321       -0.189497    
guidesymopt> BEST orientation guidesym value     -21.21537403     for aa     -2.210333121       -0.3893610743       -0.6329812730     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0027174     RMS=    0.7415937680E-02
guidesymcheck> mean and sd:         0.3677055660        0.2990048095 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.2799077919        1.2799077919       -3.7110822580
      37        1.3343878681        1.3343878681       -3.6576219094
guidesymcheck> suggest replacing atom       37 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35428 E=     -119.3167098491 steps=   38 RMS= 0.61397E-02                               t=     2151.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35429 E=     -120.9036089252 steps=   72 RMS= 0.76961E-02                               t=     2151.8
guidesymcheck> mean and sd:         0.3747672225        0.3153839264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7996471724        2.1294200467       -3.6450018174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35430 E=    -120.403544354182     steps=   94 RMS= 0.70439E-02 Markov E=    -121.002717401937     t=     2151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35431 E=    -120.242277253393     steps=   75 RMS= 0.59352E-02 Markov E=    -121.002717401937     t=     2151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35432 E=    -118.369353070968     steps=   73 RMS= 0.74750E-02 Markov E=    -121.002717401937     t=     2152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35433 E=    -120.521204371374     steps=  108 RMS= 0.64983E-02 Markov E=    -121.002717401937     t=     2152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35434 E=    -119.563021776075     steps=   76 RMS= 0.73609E-02 Markov E=    -121.002717401937     t=     2152.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35435 E=    -119.800125138506     steps=  142 RMS= 0.73076E-02 Markov E=    -121.002717401937     t=     2152.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35436 E=    -119.821824876336     steps=   72 RMS= 0.66529E-02 Markov E=    -121.002717401937     t=     2152.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35437 E=    -120.966330293582     steps=   68 RMS= 0.72378E-02 Markov E=    -121.002717401937     t=     2152.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35438 E=    -120.766555410146     steps=   60 RMS= 0.76624E-02 Markov E=    -121.002717401937     t=     2152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35439 E=    -120.139587774337     steps=   92 RMS= 0.77410E-02 Markov E=    -121.002717401937     t=     2152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35440 E=    -119.160954805759     steps=   87 RMS= 0.58277E-02 Markov E=    -121.002717401937     t=     2152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35441 E=    -120.102469246420     steps=   99 RMS= 0.79966E-02 Markov E=    -121.002717401937     t=     2152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35442 E=    -121.005259771608     steps=   67 RMS= 0.66723E-02 Markov E=    -121.002717401937     t=     2152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35443 E=    -120.742885965835     steps=   67 RMS= 0.78227E-02 Markov E=    -121.005259771608     t=     2152.5
guidesymopt> initial guidesym value for identity orientation=    -20.31484347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27230812    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65712297     iterations=    12 aa     0.715663       -0.225895         1.33620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40381328     iterations=    18 aa    -0.801107E-01    0.548210       -0.997507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09576537     iterations=    10 aa     0.160562         1.05435         1.29552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22158240     iterations=    17 aa     0.721146        -1.58379         1.28008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63253436     iterations=     9 aa     0.454386       -0.868154       -0.405763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09576537     iterations=    17 aa     -1.92498       -0.998709       -0.266486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43829552     iterations=    11 aa    -0.618713        -1.08031        0.784142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92578933     iterations=     9 aa     0.115029        -2.26561       -0.743109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92578933     iterations=    18 aa     0.655575         1.08009        -2.27040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36336221     iterations=    10 aa     -1.65783         1.01796       -0.240300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65712297     iterations=    16 aa     0.690210E-01     2.51926       -0.509445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46785925     iterations=    12 aa      1.44017        -1.01468       -0.955144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09576537     iterations=    10 aa      1.07081       -0.758427        -2.37223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21075811     iterations=     9 aa      1.84089       -0.286271        0.372120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50646829     iterations=    10 aa      1.45381        0.583535         2.50197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65712297     iterations=    13 aa     0.495196       -0.492530        0.424459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21075811     iterations=     7 aa     -1.25793        0.328874        0.283843    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27230812     iterations=    17 aa     0.589282        -1.01518         2.47643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55765406     iterations=    15 aa     -2.02134        0.670439       -0.818715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50646829     iterations=    11 aa      1.12979         1.97671        -1.20170    
guidesymopt> BEST orientation guidesym value     -21.27230812     for aa     0.5892823241        -1.015181142         2.476433594     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7428860     RMS=    0.7822710706E-02
guidesymcheck> mean and sd:         0.3634983786        0.2448147710 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3622623797        0.2492115468 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35444 E=    -119.037086239172     steps=   72 RMS= 0.72173E-02 Markov E=    -120.742885965835     t=     2152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35445 E=    -119.874685851717     steps=   62 RMS= 0.72143E-02 Markov E=    -120.742885965835     t=     2152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35446 E=    -119.563282641594     steps=  104 RMS= 0.68715E-02 Markov E=    -120.742885965835     t=     2152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35447 E=    -120.370378432167     steps=   93 RMS= 0.74870E-02 Markov E=    -120.742885965835     t=     2152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35448 E=    -119.988758269587     steps=  136 RMS= 0.66664E-02 Markov E=    -120.742885965835     t=     2152.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35449 E=    -120.333333735199     steps=   69 RMS= 0.77324E-02 Markov E=    -120.742885965835     t=     2152.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35450 E=    -118.780575296071     steps=   96 RMS= 0.72013E-02 Markov E=    -120.742885965835     t=     2152.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35451 E=    -120.744646363089     steps=   95 RMS= 0.52760E-02 Markov E=    -120.742885965835     t=     2153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35452 E=    -119.286234225969     steps=   86 RMS= 0.69036E-02 Markov E=    -120.744646363089     t=     2153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35453 E=    -120.743970224278     steps=   73 RMS= 0.71306E-02 Markov E=    -120.744646363089     t=     2153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35454 E=    -120.743641963659     steps=   93 RMS= 0.66190E-02 Markov E=    -120.743970224278     t=     2153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35455 E=    -120.623257362236     steps=   91 RMS= 0.76619E-02 Markov E=    -120.743641963659     t=     2153.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35456 E=    -120.794190146469     steps=   74 RMS= 0.72772E-02 Markov E=    -120.743641963659     t=     2153.2
guidesymopt> initial guidesym value for identity orientation=    -20.33186541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58374486    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.58374486     iterations=    13 aa    -0.124130         2.41057        0.881824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81873400     iterations=    20 aa     -1.73461        -2.04237        -1.39883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79002682     iterations=     9 aa     -1.30970         1.75768       -0.237746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81873400     iterations=    13 aa    -0.128492         1.02008        -1.12466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53155569     iterations=     8 aa    -0.520863         1.57872        0.592903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39620463     iterations=     7 aa    -0.770834         1.00431        0.470610    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.58374486     iterations=    11 aa     0.152603         2.36573        0.774499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81873400     iterations=    14 aa    -0.737328        0.632236        0.226706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47476853     iterations=    13 aa     -1.21072        -2.79461        0.710377E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31627891     iterations=     7 aa      1.46478        -1.75995       -0.699719    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.58374486     iterations=     9 aa     0.709409         2.18798        0.528023    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79002682     iterations=    18 aa     0.984240       -0.191224        0.971696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27615542     iterations=     8 aa      2.20070         1.82880        0.294970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81873400     iterations=    11 aa     0.465051         1.10040        -2.06110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59704201     iterations=     8 aa     -1.42265       -0.305872        0.348252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37605435     iterations=    12 aa     -1.82259        -1.42780        0.522988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39620463     iterations=     9 aa    -0.818481        -1.86884        -1.05349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61922718     iterations=    11 aa      2.25667       -0.853013        0.243596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60253548     iterations=     9 aa      1.15046       -0.208251       -0.954770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79002682     iterations=     7 aa     -1.66157         1.41446        0.172472E-01
guidesymopt> BEST orientation guidesym value     -21.58374486     for aa     0.7094091801         2.187980421        0.5280226660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7941901     RMS=    0.7277243613E-02
guidesymcheck> mean and sd:         0.3185033466        0.2403994131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.0958901680        1.0958901680       -3.4539696151
guidesymcheck> mean and sd:         0.3253437365        0.2607066683 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.1107465864        1.5073268251       -3.6530091968
      60        1.3164088194        2.1835591253       -3.7584690470
guidesymcheck> suggest replacing atom       60 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35457 E=     -120.1528056860 steps=   57 RMS= 0.69088E-02                               t=     2153.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35458 E=     -120.2852405960 steps=   65 RMS= 0.53265E-02                               t=     2153.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35459 E=    -119.912018846647     steps=  107 RMS= 0.71609E-02 Markov E=    -120.794190146469     t=     2153.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35460 E=    -118.995646310380     steps=   65 RMS= 0.76367E-02 Markov E=    -120.794190146469     t=     2153.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35461 E=    -119.830648714530     steps=   87 RMS= 0.55219E-02 Markov E=    -120.794190146469     t=     2153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35462 E=    -120.681305120866     steps=   78 RMS= 0.71664E-02 Markov E=    -120.794190146469     t=     2153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35463 E=    -120.422940336804     steps=   82 RMS= 0.63729E-02 Markov E=    -120.794190146469     t=     2153.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35464 E=    -120.555950499902     steps=   82 RMS= 0.53677E-02 Markov E=    -120.794190146469     t=     2153.6
guidesymopt> initial guidesym value for identity orientation=    -20.10934773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35859065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11448387     iterations=    10 aa      1.79753        0.585200E-02   -0.112084E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43268599     iterations=    23 aa     0.983236       -0.262858        0.957115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91120518     iterations=     7 aa     0.260425       -0.760620        -2.35168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27504517     iterations=    15 aa      1.65191        0.962344       -0.661231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10693496     iterations=     9 aa     0.632331E-01    -1.38606        -2.04246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26733240     iterations=     9 aa    -0.832330        -1.61904         1.20246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43268599     iterations=    11 aa     0.896861       -0.426063        0.624105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69005549     iterations=    11 aa     0.973463        0.174565       -0.973072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69005549     iterations=    20 aa     0.986988        0.134998        -1.04903    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35859065     iterations=    10 aa      2.16602        0.533929       -0.487064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24041127     iterations=    11 aa    -0.965224         1.42542        -1.29673    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35859065     iterations=    10 aa     -1.05388        0.523365        -2.06817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08994815     iterations=    13 aa      2.40802        0.362490E-01    0.775612E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35859065     iterations=     7 aa    -0.932130       -0.287675       -0.697829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40570443     iterations=    18 aa     0.478678         1.09513        -1.78636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42695946     iterations=    12 aa     -2.75107       -0.271338E-01    0.754495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50760389     iterations=    11 aa      2.10722       -0.772608        0.568671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91120518     iterations=     5 aa     0.583907       -0.260081       -0.780275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40570443     iterations=    11 aa      2.40431        0.887736         1.39979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50760389     iterations=    12 aa    -0.215525        0.969566       -0.901634    
guidesymopt> BEST orientation guidesym value     -21.35859065     for aa      2.166017846        0.5339293498       -0.4870643697     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5559505     RMS=    0.5367681195E-02
guidesymcheck> mean and sd:         0.3281121352        0.2637191800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.2283662337        1.2283662337       -2.9248082461
guidesymcheck> mean and sd:         0.3631884995        0.3389063012 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.3961200630        1.8456841276       -3.4331419799
      14        1.4222515765        2.6506178102       -2.9248082461
guidesymcheck> suggest replacing atom       14 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35465 E=     -120.2088612172 steps=  127 RMS= 0.65802E-02                               t=     2153.7
guidesymcheck> suggest replacing atom       34 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35466 E=     -119.3631435333 steps=   56 RMS= 0.69538E-02                               t=     2153.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35467 E=    -119.446207456076     steps=   91 RMS= 0.79728E-02 Markov E=    -120.555950499902     t=     2153.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35468 E=    -120.590751338477     steps=   74 RMS= 0.51404E-02 Markov E=    -120.555950499902     t=     2153.9
guidesymopt> initial guidesym value for identity orientation=    -20.11360563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44074193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60444490     iterations=    22 aa     0.159398        -2.39333        0.965322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60444490     iterations=    16 aa     0.914223        -1.12608        -2.86138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41629369     iterations=    19 aa     -1.92943       -0.322651        -1.95198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48854397     iterations=    15 aa      1.27007        0.870584        -2.97018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95138912     iterations=     9 aa     -2.29776        -1.21995        0.427541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39918668     iterations=    13 aa     -1.90112        -1.76602        -1.45128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96256063     iterations=    13 aa    -0.603086        -1.41518        -1.13101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47463591     iterations=    10 aa     0.276732       -0.335870        0.323964    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44074193     iterations=    18 aa      1.04965        -1.09468         2.92778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87877066     iterations=    36 aa    -0.307579        -2.79784        0.338211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18020867     iterations=    18 aa    -0.447482E-01    0.717332E-01     2.31598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48854397     iterations=    14 aa      2.26146         1.43167         1.36269    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22275268     iterations=    18 aa    -0.762806         1.81651        -1.80161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14176504     iterations=    12 aa     -1.65028         1.01383        0.454563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18020867     iterations=    18 aa     -1.32999         2.88249       -0.911932E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36710155     iterations=     9 aa     0.437510         2.39709        -1.10573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14584090     iterations=     6 aa      1.05462         1.71691         1.31389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47463591     iterations=    10 aa     0.241371       -0.360159        0.129616    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44074193     iterations=    11 aa    -0.950324        0.991959        -2.65203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85277995     iterations=     9 aa     0.695081        -1.94715        -1.09694    
guidesymopt> BEST orientation guidesym value     -21.44074193     for aa    -0.9503239892        0.9919586269        -2.652025696     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5907513     RMS=    0.5140425806E-02
guidesymcheck> mean and sd:         0.3583690076        0.3427415580 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.3978935801        1.3978935801       -3.1635982804
      14        1.4853482562        1.4853482562       -2.9311783990
guidesymcheck> suggest replacing atom       14 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35469 E=     -119.8610741870 steps=   94 RMS= 0.78457E-02                               t=     2153.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35470 E=     -118.7677849626 steps=   52 RMS= 0.76246E-02                               t=     2154.0
guidesymcheck> mean and sd:         0.3367970381        0.3243425111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0829182812        3.5682665374       -2.7356668402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35471 E=    -118.968715807144     steps=  126 RMS= 0.47291E-02 Markov E=    -120.590751338477     t=     2154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35472 E=    -120.445786724105     steps=   68 RMS= 0.68178E-02 Markov E=    -120.590751338477     t=     2154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35473 E=    -120.590876792404     steps=   84 RMS= 0.62155E-02 Markov E=    -120.590751338477     t=     2154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35474 E=    -119.929867225249     steps=   83 RMS= 0.76832E-02 Markov E=    -120.590876792404     t=     2154.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35475 E=    -119.789843032411     steps=   62 RMS= 0.75085E-02 Markov E=    -120.590876792404     t=     2154.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35476 E=    -120.122908377932     steps=   67 RMS= 0.63787E-02 Markov E=    -120.590876792404     t=     2154.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35477 E=    -120.552075280817     steps=   82 RMS= 0.73371E-02 Markov E=    -120.590876792404     t=     2154.3
guidesymopt> initial guidesym value for identity orientation=    -20.18965341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51486195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27277167     iterations=     6 aa      3.09279        0.799075        0.769988E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58098552     iterations=    14 aa     0.112392        0.915346        -1.53042    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.51486195     iterations=    12 aa      2.21713        -1.16066        -1.18099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65923500     iterations=     8 aa     0.965503       -0.972490        -2.68571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40594116     iterations=     8 aa    -0.913761E-02    -1.34630        0.943296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55487954     iterations=     8 aa     -1.15082       -0.657647         2.49489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27277167     iterations=     9 aa     0.254252E-01    0.681979E-01    0.459145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04650914     iterations=     8 aa     -2.52571        0.251101       -0.929098E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16838892     iterations=    15 aa     -1.98269       -0.971326         1.57686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58098552     iterations=    12 aa    -0.507889        0.653847       -0.644440E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58098552     iterations=    10 aa     0.469590        0.923531        -2.16711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23087049     iterations=    12 aa     0.294578E-01     1.12043        -2.90421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32888817     iterations=     8 aa     -1.32372         1.03810        -1.11396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52092810     iterations=    12 aa    -0.174263       -0.695776        -1.49036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65923500     iterations=    12 aa      1.33157        -2.30183         1.33001    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.51486195     iterations=     8 aa      1.87774        -1.96722        -1.39824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65923500     iterations=     9 aa    -0.990570         1.06714         2.85877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58098552     iterations=    12 aa      2.45635       -0.146106        0.787901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23087049     iterations=    15 aa      2.06618        -1.34351       -0.484815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47228322     iterations=    12 aa     -1.10641         1.35629         1.20489    
guidesymopt> BEST orientation guidesym value     -21.51486195     for aa      2.217131821        -1.160661282        -1.180992171     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5520753     RMS=    0.7337059135E-02
guidesymcheck> mean and sd:         0.3362901632        0.3110902998 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8134338590        1.8134338590       -2.7712954894
guidesymcheck> mean and sd:         0.3578751857        0.3344662163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3668205675        1.5309878466       -3.0893332553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35478 E=    -118.860109921227     steps=   89 RMS= 0.57345E-02 Markov E=    -120.552075280817     t=     2154.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35479 E=    -119.858712893648     steps=   73 RMS= 0.63939E-02 Markov E=    -120.552075280817     t=     2154.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35480 E=    -118.996829285101     steps=  136 RMS= 0.72643E-02 Markov E=    -120.552075280817     t=     2154.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35481 E=    -120.072251767245     steps=   82 RMS= 0.77178E-02 Markov E=    -120.552075280817     t=     2154.6
guidesymopt> initial guidesym value for identity orientation=    -20.33349915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61133585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84928639     iterations=    15 aa     0.885237       -0.286544        0.874402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54839230     iterations=     8 aa     -1.40525        -1.98261        -1.02309    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.61133585     iterations=    11 aa     0.836351E-01    -1.11151         1.79045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56310833     iterations=    11 aa     0.718197         1.56882         1.72746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80078817     iterations=    16 aa     0.527748E-01    -2.37502        0.938430    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.61133585     iterations=    12 aa      2.25856       -0.956834        -1.11061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80314028     iterations=    14 aa     0.317922         1.18696        -2.02446    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.61133585     iterations=    14 aa     0.665936         2.17115        0.672071    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70162187     iterations=    10 aa    -0.966752       -0.694637         2.73725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38490081     iterations=    15 aa      1.95416        0.591765         1.32031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65574541     iterations=    12 aa    -0.548577E-01     1.31808       -0.856990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80314028     iterations=    11 aa      2.28580        0.444578        0.998245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33303424     iterations=     8 aa     -1.05072       -0.951031        0.877759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40143860     iterations=    11 aa      2.98933       -0.969689        0.100014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80314028     iterations=    11 aa      2.28353        0.541661         1.03791    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.61133585     iterations=     9 aa      1.66711         1.41520        0.445749E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.61133585     iterations=    15 aa    -0.707599       -0.642754        0.134646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23603191     iterations=     9 aa     -1.30152        -1.76621        0.927967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80078817     iterations=    12 aa      1.06029       -0.507498        -2.10388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58917561     iterations=    16 aa      1.84982       -0.809147         1.92277    
guidesymopt> BEST orientation guidesym value     -21.61133585     for aa      1.667112896         1.415200717        0.4457490526E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0722518     RMS=    0.7717804540E-02
guidesymcheck> mean and sd:         0.3573348611        0.3369299327 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9259216063        1.9259216063       -2.7118976995
guidesymcheck> mean and sd:         0.3774812900        0.3426942176 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35482 E=    -119.387860486251     steps=   79 RMS= 0.63082E-02 Markov E=    -120.072251767245     t=     2154.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35483 E=    -119.198680974009     steps=   74 RMS= 0.65223E-02 Markov E=    -120.072251767245     t=     2154.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35484 E=    -119.834797275254     steps=  116 RMS= 0.69463E-02 Markov E=    -120.072251767245     t=     2154.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35485 E=    -118.497569772955     steps=  131 RMS= 0.58467E-02 Markov E=    -120.072251767245     t=     2154.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35486 E=    -119.640824630989     steps=   57 RMS= 0.64738E-02 Markov E=    -120.072251767245     t=     2154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35487 E=    -119.589919113291     steps=  155 RMS= 0.69245E-02 Markov E=    -120.072251767245     t=     2155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35488 E=    -119.670767816029     steps=   85 RMS= 0.59642E-02 Markov E=    -120.072251767245     t=     2155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35489 E=    -120.070073923764     steps=   52 RMS= 0.78096E-02 Markov E=    -120.072251767245     t=     2155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35490 E=    -119.432421555361     steps=   82 RMS= 0.74100E-02 Markov E=    -120.070073923764     t=     2155.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35491 E=    -119.793695914369     steps=   96 RMS= 0.58521E-02 Markov E=    -120.070073923764     t=     2155.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35492 E=    -119.776455146404     steps=   60 RMS= 0.71679E-02 Markov E=    -120.070073923764     t=     2155.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35493 E=    -120.071556851520     steps=   59 RMS= 0.67869E-02 Markov E=    -120.070073923764     t=     2155.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35494 E=    -119.613055050234     steps=  144 RMS= 0.72560E-02 Markov E=    -120.071556851520     t=     2155.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35495 E=    -120.047580424121     steps=  160 RMS= 0.51666E-02 Markov E=    -120.071556851520     t=     2155.4
guidesymopt> initial guidesym value for identity orientation=    -20.12048408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44307949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85151123     iterations=    13 aa    -0.323321        -2.33446        -1.03342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69077381     iterations=    13 aa     -2.34316       -0.295955        0.797772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62670225     iterations=    11 aa    -0.503098         1.06218         2.15347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62670225     iterations=    17 aa     -2.10480         1.81827        -1.40482    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.44307949     iterations=    16 aa    -0.828477       -0.588393       -0.299048E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85151123     iterations=    13 aa    -0.832428        0.551775        0.331567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85151123     iterations=    17 aa    -0.413111        0.929308       -0.706470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42108771     iterations=    15 aa     -1.59908        0.284309       -0.403644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58380337     iterations=    11 aa     0.732893       -0.691433        0.149340    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44307949     iterations=    19 aa      2.10787        0.486997       -0.476718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47035022     iterations=    11 aa      3.12380        0.683084       -0.883509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85151123     iterations=    12 aa      1.13422        -1.84109       -0.292679    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44307949     iterations=     8 aa    -0.990275       -0.299412       -0.620173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39035295     iterations=     8 aa     -1.19887        -1.75264        -1.64433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58380337     iterations=    16 aa     0.566986       -0.835165       -0.249294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47638106     iterations=     8 aa     0.494420       -0.155476        0.145300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62670225     iterations=    21 aa    -0.546288E-01    -2.32264        0.771657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32922993     iterations=    11 aa     0.447104        -1.26213        0.665749    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44307949     iterations=    14 aa      1.78688         1.15253       -0.722760E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44307949     iterations=    14 aa     0.337457         2.24532        0.896012    
guidesymopt> BEST orientation guidesym value     -21.44307949     for aa     0.3374565719         2.245316779        0.8960117258     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0475804     RMS=    0.5166579643E-02
guidesymcheck> mean and sd:         0.4251871655        0.5491906789 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        2.9015874534        2.9015874534       -3.0323605593
      54        3.0927670873        3.0927670873       -3.1680131419
guidesymcheck> suggest replacing atom       54 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35496 E=     -119.5283510006 steps=   80 RMS= 0.60934E-02                               t=     2155.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35497 E=     -119.7387663974 steps=   54 RMS= 0.65230E-02                               t=     2155.5
guidesymcheck> mean and sd:         0.4042206250        0.4462046269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.7002886550        5.6018761084       -3.3335541901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35498 E=    -118.850987942092     steps=   90 RMS= 0.67750E-02 Markov E=    -120.047580424121     t=     2155.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35499 E=    -119.497545302676     steps=   67 RMS= 0.54328E-02 Markov E=    -120.047580424121     t=     2155.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35500 E=    -119.467807591573     steps=  113 RMS= 0.69475E-02 Markov E=    -120.047580424121     t=     2155.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35501 E=    -120.326878812754     steps=   56 RMS= 0.69410E-02 Markov E=    -120.047580424121     t=     2155.7
guidesymopt> initial guidesym value for identity orientation=    -20.34410742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43607417    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47027474     iterations=    15 aa     0.698580        0.803844E-02     2.00862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48530868     iterations=    13 aa    -0.882795        -1.12079        0.861575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18345463     iterations=    14 aa    -0.172085       -0.479993        0.870772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44266859     iterations=     8 aa     0.610855        -1.19415        0.769470    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05721445     iterations=    14 aa    -0.538478        0.784351       -0.418013    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47923568     iterations=     9 aa     -1.09871        0.724084        -2.18697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43094079     iterations=    12 aa    -0.836104        -1.68612        -1.28840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36906490     iterations=    13 aa      2.00880        0.326225E-01     1.30753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05721445     iterations=    10 aa    -0.533456        0.788331       -0.430413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60228427     iterations=     9 aa    -0.943508         2.09107       -0.512082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66499390     iterations=    20 aa     0.744222       -0.678274        0.707283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65471402     iterations=     8 aa     0.600721        0.558198       -0.175397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28532468     iterations=     9 aa      2.33472        0.751924        -1.98628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46554178     iterations=    13 aa    -0.385913        -1.50030       -0.290587E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51412864     iterations=    25 aa     0.708547         1.88541         1.95813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05721445     iterations=     9 aa     0.549748         1.10977        -2.33007    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53850008     iterations=    10 aa    -0.185491        -1.37947        -1.58639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53850008     iterations=     8 aa     -1.12363        -1.32223        -2.46970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66499390     iterations=     9 aa     -1.12027         1.84681        0.114867    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.47923568     iterations=    10 aa    -0.193192        -1.11040         1.35579    
guidesymopt> BEST orientation guidesym value     -21.47923568     for aa     -1.098706926        0.7240842747        -2.186966514     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3268788     RMS=    0.6941032095E-02
guidesymcheck> mean and sd:         0.3720174707        0.3688309817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7453439838        1.7453439838       -3.5690215461
guidesymcheck> mean and sd:         0.4226239680        0.4824814364 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.8897018853        3.3601047156       -3.3816059587
      54        2.7438470249        3.9078845046       -3.0014737733
guidesymcheck> suggest replacing atom       54 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35502 E=     -119.6473287669 steps=   63 RMS= 0.76919E-02                               t=     2155.8
guidesymcheck> suggest replacing atom       14 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35503 E=     -120.3283393753 steps=   44 RMS= 0.58413E-02                               t=     2155.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35504 E=    -120.328567948726     steps=   76 RMS= 0.63395E-02 Markov E=    -120.326878812754     t=     2155.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35505 E=    -119.397816691420     steps=  135 RMS= 0.62739E-02 Markov E=    -120.328567948726     t=     2155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35506 E=    -118.841685116887     steps=  129 RMS= 0.57684E-02 Markov E=    -120.328567948726     t=     2156.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35507 E=    -120.371986921558     steps=   56 RMS= 0.57313E-02 Markov E=    -120.328567948726     t=     2156.0
guidesymopt> initial guidesym value for identity orientation=    -20.31813717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47680747    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92900789     iterations=    18 aa    -0.928972E-01     1.02442        -1.33809    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26392126     iterations=    15 aa     -1.01929       -0.282939       -0.655049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92900789     iterations=    18 aa    -0.912079        0.330889        0.746105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47680747     iterations=    13 aa     -1.89607        -1.37837       -0.221717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92900789     iterations=    17 aa    -0.761045        0.564549        0.210835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58613372     iterations=     9 aa    -0.648149        -1.69083       -0.761185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27196929     iterations=    12 aa      1.14992       -0.236302        0.266094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25458655     iterations=    11 aa     0.781789       -0.140434       -0.782531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92900789     iterations=    12 aa     -1.04339        -2.33741        -1.23767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36696201     iterations=    12 aa     -1.91277       -0.178882E-01    -2.52536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35887191     iterations=     9 aa     0.797882         1.35785       -0.466310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40171812     iterations=     8 aa     -1.41557         1.17524        -1.51150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32265905     iterations=    10 aa     -1.95763        -1.14975        -1.97420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92900789     iterations=    11 aa     0.497349         1.10905        -2.24737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18782890     iterations=    13 aa      1.32025        0.539507        0.912170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42116887     iterations=    13 aa    -0.513111         1.20774         1.80691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46908089     iterations=     8 aa     -1.36491         2.94830        0.372330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61067776     iterations=     7 aa     -2.45928       -0.154432E-01     1.22941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41495691     iterations=    10 aa     -1.98771         1.71923       -0.228792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35887191     iterations=    10 aa      1.87239        0.283216        -1.78089    
guidesymopt> BEST orientation guidesym value     -21.26392126     for aa     -1.019292909       -0.2829391841       -0.6550489274     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3719869     RMS=    0.5731317509E-02
guidesymcheck> mean and sd:         0.3909731816        0.3670568523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7020823193        1.7020823193       -3.5535784574
guidesymcheck> mean and sd:         0.4293976997        0.4503197059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.5039427066        3.6614023594       -2.7415254868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35508 E=    -120.107271129924     steps=   84 RMS= 0.74951E-02 Markov E=    -120.371986921558     t=     2156.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35509 E=    -118.792634865180     steps=  114 RMS= 0.75426E-02 Markov E=    -120.371986921558     t=     2156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35510 E=    -119.867746086836     steps=   76 RMS= 0.67830E-02 Markov E=    -120.371986921558     t=     2156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35511 E=    -120.316489367940     steps=   96 RMS= 0.70763E-02 Markov E=    -120.371986921558     t=     2156.3
guidesymopt> initial guidesym value for identity orientation=    -20.34517678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45936784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43081103     iterations=     8 aa     0.565400       -0.120606         1.64046    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96414791     iterations=    14 aa     -1.06092       -0.436126E-01     1.45506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49750172     iterations=    10 aa     0.190089E-01    -2.42510        0.884525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49140088     iterations=    14 aa      1.39285       -0.270618        -2.01335    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96414791     iterations=    14 aa      2.09171       -0.742847        0.463673    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96414791     iterations=    10 aa     -1.02430       -0.951083         2.67702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45936784     iterations=     8 aa    -0.560712E-01   -0.819523E-01     2.80244    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96414791     iterations=    15 aa      2.14723       -0.611679        0.533283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45936784     iterations=     7 aa      2.00809        -2.33242       -0.446923E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35546772     iterations=    14 aa     0.524908        0.951970        0.760301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32932202     iterations=     8 aa     0.539135        -1.16828        0.633504    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82448223     iterations=    13 aa    -0.940213         1.20751        -2.71342    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96414791     iterations=    14 aa    -0.495990        0.836468       -0.518978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40254732     iterations=    10 aa    -0.203258         1.37735        0.565226E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13056347     iterations=    10 aa     0.645744         2.77348        0.970366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91743327     iterations=    16 aa      2.14079        -1.53029        -1.46394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38837146     iterations=    19 aa     0.580250        -1.62808        0.960637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58972594     iterations=     9 aa      2.53930         1.18408        -1.51951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28223779     iterations=     6 aa     -2.13107         1.58929       -0.588674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27370076     iterations=    13 aa      1.85031       -0.640608E-01    0.548943    
guidesymopt> BEST orientation guidesym value     -20.96414791     for aa      2.147234065       -0.6116794397        0.5332825679     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3164894     RMS=    0.7076327557E-02
guidesymcheck> mean and sd:         0.4287007175        0.3024674743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3463240317        1.3463240317       -3.6078230317
guidesymcheck> mean and sd:         0.4295447591        0.2986554317 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35512 E=    -119.736247632369     steps=   63 RMS= 0.62242E-02 Markov E=    -120.316489367940     t=     2156.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35513 E=    -119.426238940828     steps=  111 RMS= 0.79736E-02 Markov E=    -120.316489367940     t=     2156.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35514 E=    -119.837006512704     steps=   80 RMS= 0.75842E-02 Markov E=    -120.316489367940     t=     2156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35515 E=    -120.316120727203     steps=   74 RMS= 0.77170E-02 Markov E=    -120.316489367940     t=     2156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35516 E=    -119.876327910579     steps=   59 RMS= 0.70796E-02 Markov E=    -120.316120727203     t=     2156.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35517 E=    -118.901798239799     steps=  173 RMS= 0.58113E-02 Markov E=    -120.316120727203     t=     2156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35518 E=    -119.929725051364     steps=   76 RMS= 0.75817E-02 Markov E=    -120.316120727203     t=     2156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35519 E=    -119.627858658594     steps=   82 RMS= 0.68149E-02 Markov E=    -120.316120727203     t=     2156.8
guidesymopt> initial guidesym value for identity orientation=    -20.43985087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48771163    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02521483     iterations=     7 aa      2.20045        -1.05690        -1.20310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33954421     iterations=     9 aa     0.615350       -0.190249E-01   -0.394847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75634883     iterations=    12 aa     -1.25241        -2.41719        -1.06166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64084710     iterations=    20 aa     -2.13562        0.413249        -1.07795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61225197     iterations=    13 aa     0.437023         1.40976       -0.773336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33471046     iterations=     7 aa     0.430701       -0.827964         1.21964    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12833522     iterations=    13 aa     0.564657         1.18835        -2.24033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61225197     iterations=     8 aa     0.637395        -1.59918        0.308181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02521483     iterations=    12 aa     -1.08846        0.689223E-01    -1.33945    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12833522     iterations=    13 aa      2.20573       -0.243850        0.746566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42648852     iterations=    12 aa    -0.578637E-01     1.54170        0.398835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51870517     iterations=    15 aa    -0.891884         2.04235         1.94260    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12833522     iterations=    24 aa      1.40643        0.999326        -3.02776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42648852     iterations=    12 aa     -1.25462         1.23772         1.55091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83848290     iterations=     8 aa     -2.25340         1.33810        -1.27557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02521483     iterations=     9 aa      1.95203        0.908610       -0.277778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64084710     iterations=    13 aa      1.17611        0.208072       -0.894456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48181073     iterations=    18 aa     0.379061       -0.318779        0.694715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83848290     iterations=    18 aa     -2.03785       -0.924576       -0.390480    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48181073     iterations=    12 aa     -1.39885         2.25858        0.245888E-01
guidesymopt> BEST orientation guidesym value     -21.12833522     for aa     0.5646568022         1.188350986        -2.240329189     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6278587     RMS=    0.6814859289E-02
guidesymcheck> mean and sd:         0.4313646680        0.3527433910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7576111080        1.7576111080       -2.6560910397
guidesymcheck> mean and sd:         0.4260467463        0.3327131884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4707129684        2.5627362054       -3.2384753427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35520 E=    -119.539559078222     steps=  129 RMS= 0.74849E-02 Markov E=    -119.627858658594     t=     2156.9
guidesymopt> initial guidesym value for identity orientation=    -20.06892317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84820567    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84820567     iterations=     8 aa     0.334343         1.17235        -1.91253    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32795491     iterations=     7 aa    -0.594097        -1.84347        0.390566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20258458     iterations=    16 aa    -0.775285        -1.31800        0.786226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28592606     iterations=    16 aa      1.20316       -0.191315         1.66333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20564424     iterations=     8 aa     -2.48060        0.839234        0.108271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07374084     iterations=     7 aa     -1.30559        0.775105        -1.28493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38825659     iterations=    13 aa     -2.40475       -0.779060         1.13576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21551684     iterations=    12 aa     -1.28125        0.879221         2.72667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28592606     iterations=    14 aa     0.155481        -1.07055       -0.608401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18582806     iterations=    11 aa    -0.713943E-01   -0.568559E-01     1.55354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34250202     iterations=    23 aa     -1.80213         1.43495       -0.454566E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84820567     iterations=    13 aa    -0.333441        -2.30507        -1.04195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83173701     iterations=    11 aa     0.105026         1.08389        -1.43872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27835942     iterations=    10 aa    -0.789642        0.953980         2.76118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96588714     iterations=    10 aa      1.59768        -1.62742        0.902286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28592606     iterations=     7 aa     0.388375         2.14558       -0.786325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45880142     iterations=    16 aa     -1.53220       -0.746106        0.571181    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88532074     iterations=    13 aa    -0.766410       -0.597854       -0.380599E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84820567     iterations=    14 aa     0.766260        -2.02564       -0.498760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38825659     iterations=    13 aa     0.210545       -0.934440       -0.964096    
guidesymopt> BEST orientation guidesym value     -20.88532074     for aa    -0.7664099610       -0.5978539108       -0.3805992903E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5395591     RMS=    0.7484860208E-02
guidesymcheck> mean and sd:         0.4251238074        0.3367819214 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5133413346        1.5133413346       -3.1231387332
      14        1.7920973993        1.7920973993       -3.0735662346
guidesymcheck> suggest replacing atom       14 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35521 E=     -119.0006926774 steps=   69 RMS= 0.59360E-02                               t=     2156.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35522 E=     -119.3841961819 steps=   71 RMS= 0.62888E-02                               t=     2157.0
guidesymcheck> mean and sd:         0.4272200512        0.3835112933 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        2.1371225163        3.9292199155       -3.0399587196
      50        2.2108300480        3.7241713826       -2.2940472729
guidesymcheck> suggest replacing atom       50 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35523 E=     -119.3102539832 steps=   50 RMS= 0.69585E-02                               t=     2157.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35524 E=     -119.3138593707 steps=   50 RMS= 0.67899E-02                               t=     2157.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35525 E=    -118.107665339081     steps=   81 RMS= 0.76539E-02 Markov E=    -119.539559078222     t=     2157.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35526 E=    -120.079192069136     steps=  140 RMS= 0.77782E-02 Markov E=    -119.539559078222     t=     2157.2
guidesymopt> initial guidesym value for identity orientation=    -20.10817807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47323161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20276038     iterations=    10 aa    -0.154687E-01   -0.188380        0.908925    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37029564     iterations=     8 aa     -1.26153         1.23945         1.23540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22714098     iterations=     7 aa     0.634047        0.487208         2.70320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38578124     iterations=    17 aa    -0.174321        -1.93192        0.676063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99052476     iterations=    11 aa     -1.08386        0.489497        -2.14414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18991916     iterations=    13 aa     0.754036         1.67043        0.102731    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99052476     iterations=    11 aa     0.768221         2.10659        0.515132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90792090     iterations=    22 aa     -1.13857       -0.711219E-01     1.62060    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99052476     iterations=     9 aa     0.450540         2.23470        0.674833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24439213     iterations=     9 aa     -1.14590         1.71364        -2.38823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90792090     iterations=    11 aa     -1.05614        0.194210         1.18474    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99052476     iterations=     8 aa     0.120756         2.32369        0.824201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22714098     iterations=     7 aa     -2.69039       -0.402542        0.619498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09609401     iterations=    11 aa     0.210349        0.510656E-01    0.110755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30707349     iterations=    10 aa    -0.978339        -1.65099         1.28604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90792090     iterations=    13 aa     -2.02258        -1.86076        -1.50994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34589073     iterations=     9 aa    -0.507366        -1.12831        -1.73674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35050099     iterations=    11 aa     -1.47539         2.02680        0.255215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37029564     iterations=     9 aa     -1.21721        -1.13958        -1.24295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28597317     iterations=    18 aa      1.17460         1.33775         1.32455    
guidesymopt> BEST orientation guidesym value     -20.99052476     for aa     0.7682211790         2.106587912        0.5151320386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0791921     RMS=    0.7778170673E-02
guidesymcheck> mean and sd:         0.4382215456        0.4025670985 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        2.0607010823        2.0607010823       -3.8587260794
      14        2.2738149834        2.2738149834       -2.9353505484
guidesymcheck> suggest replacing atom       14 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35527 E=     -119.6647927170 steps=   40 RMS= 0.75567E-02                               t=     2157.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35528 E=     -119.6234201590 steps=  125 RMS= 0.74378E-02                               t=     2157.3
guidesymcheck> mean and sd:         0.4363228573        0.3360888004 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5297451582        3.8035601416       -2.9650022879
       4        1.5347423898        3.5954434721       -2.9518337773
guidesymcheck> suggest replacing atom        4 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35529 E=     -119.3449317488 steps=   80 RMS= 0.74194E-02                               t=     2157.3
guidesymcheck> suggest replacing atom       14 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35530 E=     -119.5904645763 steps=   57 RMS= 0.67542E-02                               t=     2157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35531 E=    -119.223124557513     steps=  179 RMS= 0.75353E-02 Markov E=    -120.079192069136     t=     2157.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35532 E=    -119.522410356090     steps=   72 RMS= 0.74253E-02 Markov E=    -120.079192069136     t=     2157.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35533 E=    -120.366603933892     steps=  131 RMS= 0.71013E-02 Markov E=    -120.079192069136     t=     2157.6
guidesymopt> initial guidesym value for identity orientation=    -20.18519451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94180900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87293202     iterations=    12 aa    -0.120835        0.915569        -1.16109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05384128     iterations=     6 aa    -0.371100E-01   -0.323471        -2.96852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96383123     iterations=    14 aa    -0.731977        0.677494        0.102621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29863084     iterations=     8 aa    -0.243340       -0.314649E-01    -1.64313    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96383123     iterations=     8 aa     -2.11619        -1.83984        -1.52420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42876048     iterations=    14 aa      1.33768        0.414436        -1.27956    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96383123     iterations=    16 aa     0.950129        -1.94777       -0.364507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87293202     iterations=    13 aa     -2.15548        -1.90085        -1.33155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68541157     iterations=    12 aa     0.149399        -2.39797        0.909871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87293202     iterations=    20 aa     0.676925        -2.21867       -0.474706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94180900     iterations=    12 aa     0.498116E-01     2.30771        0.793125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87293202     iterations=    14 aa     -1.01089       -0.236646         1.93987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40631831     iterations=     6 aa     -1.27350         2.14660        0.172345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38538331     iterations=    10 aa    -0.115686        0.159814        -1.48844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42876048     iterations=    11 aa    -0.852973        -1.64761        0.529126E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79096741     iterations=    12 aa     0.730697       -0.594007       -0.463498E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40631831     iterations=     8 aa     -1.20548         2.18290        0.146530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94180900     iterations=    13 aa      1.62676         1.46447       -0.101243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79096741     iterations=     7 aa     0.849963         2.42601        -1.24170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79096741     iterations=    15 aa     -2.31608       -0.171884        0.789677    
guidesymopt> BEST orientation guidesym value     -20.96383123     for aa     -2.116190234        -1.839844239        -1.524196638     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3666039     RMS=    0.7101337617E-02
guidesymcheck> mean and sd:         0.4983686741        0.4885391579 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        2.2967354449        2.2967354449       -3.5074963079
       8        2.9971584724        2.9971584724       -3.3950203317
guidesymcheck> suggest replacing atom        8 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35534 E=     -119.3957522413 steps=   68 RMS= 0.74241E-02                               t=     2157.7
guidesymcheck> suggest replacing atom       52 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35535 E=     -119.3331676418 steps=   50 RMS= 0.74986E-02                               t=     2157.7
guidesymcheck> mean and sd:         0.4469720885        0.3617483949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.3832414078        5.3803998802       -3.2102835898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35536 E=    -118.882656613038     steps=   91 RMS= 0.75631E-02 Markov E=    -120.366603933892     t=     2157.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35537 E=    -120.021775947072     steps=  101 RMS= 0.76745E-02 Markov E=    -120.366603933892     t=     2157.8
guidesymopt> initial guidesym value for identity orientation=    -20.12252878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53786832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99273417     iterations=     9 aa      1.69715       -0.746205E-01    0.450145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32706561     iterations=    16 aa      1.67279       -0.884044E-01   -0.614530E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15328553     iterations=    15 aa    -0.632421        0.371908E-01     1.98526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32139360     iterations=     9 aa     -2.59946       -0.228150E-01   -0.994198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42052904     iterations=     8 aa      1.61076        -1.24532        -1.14710    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59210423     iterations=    10 aa     0.677653       -0.621903       -0.623868E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53786832     iterations=    19 aa      1.23000         1.76441        0.150405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53786832     iterations=    16 aa    -0.945839       -0.394328       -0.800439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42052904     iterations=     7 aa      1.79444        0.494425        0.977024E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23193751     iterations=    15 aa     0.185513         1.57975        -1.84610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02170308     iterations=     8 aa      1.26277        -2.43095       -0.848261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25477101     iterations=    10 aa     0.946608E-01    -1.84656       -0.669192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53786832     iterations=    14 aa     -1.35533         2.16607         1.33523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02309313     iterations=     9 aa      1.68819       -0.155009E-01     2.09047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27570324     iterations=    11 aa     -2.82026        0.265401        0.727939    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59210423     iterations=    14 aa      1.01427        0.919158E-01     1.47430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96580468     iterations=     9 aa      2.82868       -0.811198       -0.588737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53786832     iterations=    14 aa      2.02294        -1.89864        -1.50565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23232865     iterations=    11 aa     -1.79987       -0.172689         2.03540    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84117663     iterations=    16 aa     0.384618        -2.23068       -0.679628    
guidesymopt> BEST orientation guidesym value     -20.84117663     for aa     0.3846177931        -2.230675277       -0.6796283344     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0217759     RMS=    0.7674532839E-02
guidesymcheck> mean and sd:         0.4287670794        0.2895696493 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.3084152375        1.3084152375       -3.2705664997
guidesymcheck> mean and sd:         0.4167196658        0.2792009331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3808380198        1.7632517732       -3.2441499607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35538 E=    -119.340928927856     steps=  119 RMS= 0.64181E-02 Markov E=    -120.021775947072     t=     2157.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35539 E=    -120.163994776622     steps=  122 RMS= 0.76686E-02 Markov E=    -120.021775947072     t=     2158.0
guidesymopt> initial guidesym value for identity orientation=    -20.09393431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99660962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62402466     iterations=     8 aa    -0.542278         1.01071         2.30992    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99660962     iterations=    10 aa     0.521584         2.20656        0.551034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50764766     iterations=    14 aa     -2.65260        0.816347        -1.22385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60450099     iterations=     8 aa    -0.105042         1.83935         2.12940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11592285     iterations=    22 aa      2.02681         2.17742        0.307428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22944770     iterations=    10 aa      2.18793         1.95144        -1.02190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07553314     iterations=     9 aa    -0.866001        0.691753       -0.923545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25888798     iterations=    11 aa    -0.270797        -2.33519       -0.337541    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99660962     iterations=    13 aa    -0.804805       -0.492664       -0.527415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98699573     iterations=     9 aa    -0.412905        -1.15623        -2.30677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78910997     iterations=    21 aa      1.36562        -1.64448       -0.861831E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62402466     iterations=    13 aa      1.02666       -0.277655        -1.97271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29409813     iterations=    10 aa     0.622988         1.55781        -1.07693    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37094823     iterations=     7 aa    -0.486599        -1.49083         1.68539    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99660962     iterations=    25 aa     -3.02009         1.00891         1.46541    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99660962     iterations=    13 aa      1.99216         1.02206       -0.396659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36339551     iterations=    10 aa     0.571672         1.89511         1.02633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82658871     iterations=    10 aa     -1.23249        -2.32850        -1.16991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98699573     iterations=     9 aa     -1.62026         1.49200       -0.116154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18053068     iterations=    12 aa    -0.398481E-01   -0.123196        -2.32580    
guidesymopt> BEST orientation guidesym value     -20.99660962     for aa      1.992158943         1.022060371       -0.3966585772     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1639948     RMS=    0.7668613338E-02
guidesymcheck> mean and sd:         0.4555257643        0.3572191851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.9634004278        1.9634004278       -3.4241123637
guidesymcheck> mean and sd:         0.4546478088        0.3369805801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5079490642        3.4713494919       -3.4241123637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35540 E=    -119.263388882942     steps=  100 RMS= 0.43174E-02 Markov E=    -120.163994776622     t=     2158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35541 E=    -119.465475907076     steps=  125 RMS= 0.76658E-02 Markov E=    -120.163994776622     t=     2158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35542 E=    -120.310466710965     steps=  127 RMS= 0.78806E-02 Markov E=    -120.163994776622     t=     2158.2
guidesymopt> initial guidesym value for identity orientation=    -19.87160666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68341673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07869363     iterations=     8 aa     0.530100        -1.98768         1.73448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51040219     iterations=    13 aa     -1.06470        -2.39435        -1.07427    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68459861     iterations=    13 aa     0.680305        0.686579       -0.158246E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68341673     iterations=    15 aa     -2.03959        0.612725        0.617914    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75412269     iterations=    14 aa      1.27241         1.79172        0.295209E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48360267     iterations=    11 aa    -0.376050        -1.34491         1.30675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29926989     iterations=     7 aa    -0.777105       -0.427936         2.00053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55161225     iterations=    11 aa     0.172197E-01     2.10007        0.526642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68459861     iterations=     9 aa     -1.49080        -1.58389        0.195024E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97464229     iterations=    10 aa     -1.69753       -0.475657        0.219648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21268203     iterations=    11 aa    -0.381680         1.17892       -0.116361    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75412269     iterations=    10 aa    -0.404728         2.30710        0.852611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97327939     iterations=    12 aa     -1.67308        -2.64514        0.414252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21268203     iterations=    13 aa     -1.73258        -1.49666        -1.54232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51040219     iterations=     9 aa    -0.301362E-01    0.908639        -1.36620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68341673     iterations=    15 aa      1.10385       -0.243933         1.04973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68341673     iterations=    14 aa    -0.728759        -1.20967        -2.29690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77081858     iterations=     6 aa     0.611729        0.277762        -2.08647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68459861     iterations=    13 aa     0.603779        -2.34503         1.08560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10573417     iterations=    15 aa     -2.55558        -1.60126       -0.243231E-01
guidesymopt> BEST orientation guidesym value     -20.75412269     for aa    -0.4047275822         2.307097334        0.8526108457     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3104667     RMS=    0.7880612844E-02
guidesymcheck> mean and sd:         0.4323214752        0.2972747345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4981801427        1.4981801427       -3.0396843817
guidesymcheck> mean and sd:         0.4511051604        0.3326804549 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35543 E=    -119.161541405107     steps=   68 RMS= 0.66981E-02 Markov E=    -120.310466710965     t=     2158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35544 E=    -118.577747593975     steps=   89 RMS= 0.72364E-02 Markov E=    -120.310466710965     t=     2158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35545 E=    -120.372287319824     steps=  114 RMS= 0.67218E-02 Markov E=    -120.310466710965     t=     2158.4
guidesymopt> initial guidesym value for identity orientation=    -19.98635597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67925618    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29666084     iterations=    10 aa      1.98382         1.84512         1.06509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49604227     iterations=    25 aa     -1.19594       -0.560960         2.35337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13021163     iterations=     6 aa     0.132213        -1.53721        0.121625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12536456     iterations=     7 aa      1.65461        0.498955        0.161464    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65692408     iterations=    12 aa     -1.81116        -1.21476       -0.247722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65692408     iterations=    22 aa     -1.37354        -1.68200        0.897018E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65692408     iterations=    25 aa     -2.28727       -0.173059       -0.809429    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67925618     iterations=     6 aa      1.20884        0.277738         1.83366    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99207540     iterations=     8 aa     0.449368E-01    0.652325         1.43885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65692408     iterations=     8 aa    -0.972158        -1.96355        0.345551    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67925618     iterations=    11 aa      1.80065         1.96805        -1.54163    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67925618     iterations=     9 aa     0.602990       -0.864242       -0.290049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65692408     iterations=    15 aa    -0.109047        -2.28551        0.792291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51232503     iterations=    11 aa    -0.929137       -0.885630        0.419586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17613496     iterations=     9 aa     -2.20818        0.320705        -1.52043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12536456     iterations=    10 aa     -1.32661        0.733972        -1.12573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58729947     iterations=    10 aa     0.987326        -2.09462       -0.320787    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72202881     iterations=    10 aa      1.50713         1.59620       -0.945220E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87766795     iterations=     6 aa     0.555705        0.489696        0.732065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58729947     iterations=    17 aa    -0.995364       -0.510737         2.38535    
guidesymopt> BEST orientation guidesym value     -20.72202881     for aa      1.507129891         1.596201579       -0.9452195342E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3722873     RMS=    0.6721837661E-02
guidesymcheck> mean and sd:         0.4253036249        0.2831770558 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5136782158        1.5136782158       -3.1378524875
guidesymcheck> mean and sd:         0.4639365185        0.3317586344 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35546 E=    -118.066835033134     steps=  107 RMS= 0.62508E-02 Markov E=    -120.372287319824     t=     2158.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35547 E=    -120.316859973027     steps=   97 RMS= 0.65086E-02 Markov E=    -120.372287319824     t=     2158.5
guidesymopt> initial guidesym value for identity orientation=    -19.78180738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46902404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52814134     iterations=    16 aa     -1.65674         2.48557        -1.46996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70366449     iterations=    15 aa     -1.63294       -0.837011         1.82185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46902404     iterations=    11 aa     0.211389        -1.09996        -1.14695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46902404     iterations=     8 aa     -1.74113        -2.16286         1.60791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35660596     iterations=    16 aa      2.19720        0.394920       -0.723774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05851867     iterations=     7 aa    -0.637755        -1.12160        0.582663    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52814134     iterations=     8 aa     -2.38354        0.246017       -0.944948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51857854     iterations=     9 aa    -0.500502        0.664136       -0.264106    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76195834     iterations=    11 aa    -0.236237       -0.260390        -2.18995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14957573     iterations=     8 aa      2.41392       -0.370412        -1.43251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91349171     iterations=     8 aa     0.308310         1.92068         2.33026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23820403     iterations=    17 aa     -1.03908       -0.173292E-01    -1.78499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91349171     iterations=     9 aa    -0.362986        -2.32419         1.95492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51857854     iterations=    15 aa    -0.271038        -2.47488       -0.854752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94143006     iterations=    15 aa     0.293050         1.63057       -0.894775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51857854     iterations=     7 aa     0.852316E-01    0.935412        -1.64105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75954120     iterations=     9 aa     -1.04463        0.239762        -1.21991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46902404     iterations=    10 aa     -1.68571         1.23994        0.133737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27352991     iterations=    14 aa      2.24006        -1.18511         1.86302    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87408680     iterations=    10 aa     0.228613       -0.160590E-01   -0.164870    
guidesymopt> BEST orientation guidesym value     -20.52814134     for aa     -1.656737233         2.485568175        -1.469961893     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3168600     RMS=    0.6508558736E-02
guidesymcheck> mean and sd:         0.4557895340        0.3443467406 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4885162451        0.3885492388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7602625955        2.7276844401       -3.2836339417
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35548 E=    -120.316195084077     steps=   72 RMS= 0.73862E-02 Markov E=    -120.316859973027     t=     2158.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35549 E=    -120.263118523141     steps=   63 RMS= 0.74710E-02 Markov E=    -120.316195084077     t=     2158.7
guidesymopt> initial guidesym value for identity orientation=    -19.53424060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28612222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28612222     iterations=    20 aa      1.13623        0.208272         1.72327    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28612222     iterations=    12 aa     -1.25169         1.74652       -0.207321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06938269     iterations=     8 aa      2.19993        -1.25031         1.81547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95682552     iterations=    17 aa      1.43537        -3.03599        -1.29063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32762457     iterations=     9 aa     -1.83353        -1.21002       -0.239185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67270323     iterations=    11 aa     -1.21305         2.01224        0.726046    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32762457     iterations=     8 aa      1.08064       -0.112747        -1.64414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68974213     iterations=    10 aa      1.17213        0.988666         1.26177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68974213     iterations=    17 aa     -1.46190         1.05978       -0.807663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67270323     iterations=     7 aa     0.376029       -0.868443         1.03967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01484723     iterations=    12 aa     -1.49017         1.79286       -0.727842E-03
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20429557     iterations=    22 aa    -0.378471        0.751498       -0.578321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64976600     iterations=    14 aa     -1.03387        -1.30354       -0.944226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85292194     iterations=    14 aa    -0.975813E-01    -1.62675       -0.705250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92429029     iterations=    15 aa      1.67122       -0.791668       -0.906924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56708520     iterations=    13 aa     0.122139        0.277073         2.43003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54771613     iterations=    12 aa     0.220236         2.88203        0.286866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28612222     iterations=    16 aa    -0.346206         2.21041       -0.733878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20429557     iterations=    13 aa    -0.266115        -2.46989       -0.843010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00049851     iterations=    12 aa     0.345194         2.02423         1.27263    
guidesymopt> BEST orientation guidesym value     -20.32762457     for aa     -1.833533297        -1.210024914       -0.2391849396     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2631185     RMS=    0.7470990723E-02
guidesymcheck> mean and sd:         0.4764204246        0.3529598739 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5084246041        0.4341478308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.3147347213        3.1435266899       -3.4179700446
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35550 E=    -120.003006957485     steps=   80 RMS= 0.60487E-02 Markov E=    -120.263118523141     t=     2158.7
guidesymopt> initial guidesym value for identity orientation=    -19.68592431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81716529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21912869     iterations=    10 aa     -1.17774       -0.711813        0.575929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44702780     iterations=     8 aa     0.789446         2.01958        0.404911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21912869     iterations=    12 aa      1.79713       -0.260053       -0.492599    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81716529     iterations=    11 aa      1.08486       -0.199605        -1.82561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29486885     iterations=    11 aa     0.578182        -2.23631       -0.601610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21912869     iterations=    14 aa      1.60843        0.819924        0.387179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92604310     iterations=    14 aa      1.84198       -0.595472         1.93716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29486885     iterations=     6 aa     0.172934         1.04254        -1.81287    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28019653     iterations=    14 aa    -0.881387       -0.654956E-01     1.15181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79472803     iterations=     8 aa     -1.07052        -1.57187        0.815520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21912869     iterations=     8 aa     -1.24314       -0.557579        0.371408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28019653     iterations=    17 aa     0.575316         1.08897        -2.78381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81142777     iterations=     9 aa     -2.48239        -1.34225       -0.239502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92604310     iterations=     9 aa     0.760227E-01     1.60977       -0.241827E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21912869     iterations=    13 aa    -0.228745        -1.68266         1.99695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64063122     iterations=    12 aa      1.00191       -0.272465        0.887083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92604310     iterations=    13 aa      1.07543        -1.25355         1.16078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64063122     iterations=    21 aa    -0.120388        -1.13969        -1.67325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28019653     iterations=    11 aa    -0.768115        0.326218        0.259336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93237599     iterations=    14 aa      1.20541        0.814964         1.09828    
guidesymopt> BEST orientation guidesym value     -20.81716529     for aa     -2.335016996       -0.1087636696       -0.8259445958     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0030070     RMS=    0.6048722854E-02
guidesymcheck> mean and sd:         0.4300614309        0.3426993493 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4598333611        1.4598333611       -3.5112321143
guidesymcheck> mean and sd:         0.4281335209        0.3313431979 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35551 E=    -119.993965880063     steps=   49 RMS= 0.66945E-02 Markov E=    -120.003006957485     t=     2158.8
guidesymopt> initial guidesym value for identity orientation=    -19.81967633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93161439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40450528     iterations=     9 aa      2.18972       -0.713588        0.264828    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83474787     iterations=     8 aa      3.00313        0.762814        0.512934E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29451759     iterations=    10 aa      1.70144       -0.213571       -0.439361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33920833     iterations=    13 aa     -1.06293         2.26997         1.78228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29451759     iterations=    10 aa      1.52764       -0.999279        -1.09695    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38492369     iterations=    11 aa    -0.770438        -2.45123        -1.11782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40450528     iterations=    11 aa    -0.700614        0.486605       -0.678186E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64752725     iterations=    14 aa    -0.153492        -1.11082        -1.73742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83474787     iterations=    13 aa     -2.85021         1.44482        0.501689E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29451759     iterations=    30 aa     0.248428         2.09503         1.78545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99386523     iterations=    24 aa     0.102959        -1.73713       -0.833794E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44025996     iterations=    28 aa     -1.16849        0.841018        -2.61728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99386523     iterations=    13 aa     0.247782         1.39753       -0.483175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86868061     iterations=     7 aa    -0.286432        0.598984        0.202540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44025996     iterations=    17 aa    -0.647333       -0.765520        0.183235E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64752725     iterations=    11 aa     0.843535         2.34624        -1.20509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44025996     iterations=    10 aa     -2.29885         1.65393         1.54570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64752725     iterations=    22 aa     -2.33244       -0.619186         1.07840    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93161439     iterations=    10 aa      2.00348        -1.96405         1.38653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86347364     iterations=     9 aa    -0.315372        0.388712         2.57539    
guidesymopt> BEST orientation guidesym value     -20.93161439     for aa     0.6905151456        0.6067075001       -0.1635945334     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9939659     RMS=    0.6694500111E-02
guidesymcheck> mean and sd:         0.3826458057        0.2886666543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.2845717275        1.2845717275       -3.4421459719
guidesymcheck> mean and sd:         0.4078088200        0.3304578388 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35552 E=    -119.610449795519     steps=   71 RMS= 0.79022E-02 Markov E=    -119.993965880063     t=     2158.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35553 E=    -120.416553789661     steps=  112 RMS= 0.62862E-02 Markov E=    -119.993965880063     t=     2158.9
guidesymopt> initial guidesym value for identity orientation=    -20.00124963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07537466    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93855970     iterations=    12 aa     -1.94103        -1.05132       -0.317202    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34218128     iterations=    10 aa     -1.07362         1.40015        -1.75380    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93855970     iterations=     9 aa     -1.96586        -1.01042       -0.341205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19337365     iterations=    10 aa     -1.24644       -0.272025         2.19877    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93855970     iterations=    12 aa    -0.501847         1.10381         2.20739    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19337365     iterations=    10 aa      1.57591        -1.47276        0.304303    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93855970     iterations=    21 aa     -1.95552        -1.02763       -0.331145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05152827     iterations=     8 aa     0.167068        -1.88095        0.192225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04029419     iterations=    10 aa     -2.04858        0.460695         1.47681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36316732     iterations=    20 aa     0.312406         2.07353         1.31176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07537466     iterations=    11 aa    -0.104575       -0.181727E-01     2.44618    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93855970     iterations=    15 aa      1.06035       -0.819449        -2.57574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83344406     iterations=    13 aa      1.18871         2.30817        -1.33697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76179537     iterations=    18 aa     -2.45735         1.52763         1.51345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96281121     iterations=    12 aa     0.369138        -1.36013         1.07187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83344406     iterations=    10 aa     -2.18111        -1.31169         1.28201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57472121     iterations=    10 aa    -0.996880       -0.304846         1.88115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04245121     iterations=    11 aa     0.940520         1.20317        -1.31102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76179537     iterations=     7 aa    -0.565549       -0.790333        0.125157    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93855970     iterations=    21 aa    -0.484350         1.10433         2.18428    
guidesymopt> BEST orientation guidesym value     -20.93855970     for aa     -1.941029262        -1.051317454       -0.3172024376     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4165538     RMS=    0.6286175033E-02
guidesymcheck> mean and sd:         0.4307511066        0.3514045425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5392128721        1.5392128721       -3.7819108536
guidesymcheck> mean and sd:         0.4220432839        0.3246379694 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35554 E=    -120.320916345546     steps=   88 RMS= 0.70275E-02 Markov E=    -120.416553789661     t=     2159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35555 E=    -119.858400254995     steps=   72 RMS= 0.65641E-02 Markov E=    -120.416553789661     t=     2159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35556 E=    -120.486802099012     steps=  102 RMS= 0.62710E-02 Markov E=    -120.416553789661     t=     2159.1
guidesymopt> initial guidesym value for identity orientation=    -19.94088666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95776288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18594374     iterations=     8 aa     -1.53401        0.273819       -0.326842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68974074     iterations=     9 aa    -0.878911         2.02590       -0.506427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75516416     iterations=    13 aa     0.843363       -0.617665        0.294050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93417086     iterations=    13 aa    -0.622758        -1.86062        -1.41583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16245992     iterations=     7 aa     0.182213        0.238471E-01    0.159993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18594374     iterations=    11 aa    -0.367933        -1.97299         2.00400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71683102     iterations=     9 aa     -2.32800       -0.436313        0.891513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69474204     iterations=    16 aa    -0.964084       -0.120829         1.62924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75516416     iterations=    10 aa      1.20349        0.545007         2.16352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00262204     iterations=     6 aa     -1.65164        0.469148E-01    -1.58937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71683102     iterations=    12 aa     0.896447         1.04035         2.71446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69474204     iterations=    15 aa      2.42564        0.150664        0.807394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75516416     iterations=    13 aa     0.367329        -1.00592       -0.772832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02263538     iterations=    10 aa     -2.72349         1.30047        0.146004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60277770     iterations=    15 aa     -2.37661        0.365791        0.697393    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95776288     iterations=     8 aa     -1.10703        -1.87699        0.308040    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95776288     iterations=    11 aa     0.174153         1.02798         1.15908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75516416     iterations=    10 aa     0.985242       -0.410120        0.724296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13309357     iterations=    14 aa      1.34527        -1.18549         1.34827    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16245992     iterations=    19 aa     -1.92640        -2.31338        0.203821    
guidesymopt> BEST orientation guidesym value     -20.95776288     for aa     -2.287879664       -0.6976991396E-01   -0.8209819297     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4868021     RMS=    0.6270958350E-02
guidesymcheck> mean and sd:         0.4342012427        0.3808382772 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.6173161206        1.6173161206       -3.5167743929
      46        1.8179973178        1.8179973178       -3.5322570960
guidesymcheck> suggest replacing atom       46 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35557 E=     -119.6244023170 steps=   74 RMS= 0.74941E-02                               t=     2159.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35558 E=     -118.8556201438 steps=   54 RMS= 0.72062E-02                               t=     2159.2
guidesymcheck> mean and sd:         0.4103720340        0.3095436929 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35559 E=    -119.276591714974     steps=  112 RMS= 0.65143E-02 Markov E=    -120.486802099012     t=     2159.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35560 E=    -120.183080920348     steps=   99 RMS= 0.66745E-02 Markov E=    -120.486802099012     t=     2159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35561 E=    -120.486185541883     steps=   65 RMS= 0.69767E-02 Markov E=    -120.486802099012     t=     2159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35562 E=    -120.486920079304     steps=   64 RMS= 0.64212E-02 Markov E=    -120.486185541883     t=     2159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35563 E=    -119.886313684443     steps=   81 RMS= 0.71899E-02 Markov E=    -120.486920079304     t=     2159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35564 E=    -120.041836247526     steps=   84 RMS= 0.57952E-02 Markov E=    -120.486920079304     t=     2159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35565 E=    -118.629146709952     steps=  115 RMS= 0.50956E-02 Markov E=    -120.486920079304     t=     2159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35566 E=    -120.654097596596     steps=   65 RMS= 0.70319E-02 Markov E=    -120.486920079304     t=     2159.6
guidesymopt> initial guidesym value for identity orientation=    -19.90439210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90643915    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65260078     iterations=    11 aa     -1.11458         1.82014       -0.288768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65260078     iterations=    11 aa     0.895176E-01    -1.10176        -1.29043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93517097     iterations=    15 aa     -1.31249         1.57100        -2.21668    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49430982     iterations=    10 aa    -0.884191       -0.855090        -2.76135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27582872     iterations=     9 aa     -1.28714        0.149006        -1.27620    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90643915     iterations=    10 aa     0.668865        0.734142        0.940602E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15939248     iterations=     7 aa      1.34471         1.02432        -1.97174    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90643915     iterations=    13 aa     -1.64513        -1.38473       -0.941256E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07712054     iterations=    12 aa     0.536682        -2.05555        -1.51775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10013124     iterations=     9 aa      1.60846         2.82788       -0.227215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78593932     iterations=    18 aa      2.06445       -0.993832        0.327223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92632282     iterations=     9 aa    -0.589695       -0.545273        -1.67719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15939248     iterations=     9 aa     -1.01034        0.977772        0.842549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65260078     iterations=     9 aa     0.943683       -0.436617        0.626179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99764970     iterations=     9 aa     -1.13216         1.26439        0.948155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45311405     iterations=    10 aa     -1.28252        0.621982        -1.30367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03322387     iterations=     8 aa      2.00497        -1.29685         1.69030    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90643915     iterations=    11 aa     0.937527        0.391431       -0.704600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45311405     iterations=    10 aa     -1.27962        0.634562        -1.31809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92632282     iterations=    10 aa    -0.377614       -0.645004        -1.11818    
guidesymopt> BEST orientation guidesym value     -20.90643915     for aa     -1.645128454        -1.384732292       -0.9412557136E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6540976     RMS=    0.7031881375E-02
guidesymcheck> mean and sd:         0.4142441987        0.3317452680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4107714920        1.4107714920       -3.2672729598
guidesymcheck> mean and sd:         0.4183536870        0.3351029985 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35567 E=    -120.654584723455     steps=   61 RMS= 0.49379E-02 Markov E=    -120.654097596596     t=     2159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35568 E=    -120.653998586576     steps=   66 RMS= 0.67146E-02 Markov E=    -120.654584723455     t=     2159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35569 E=    -120.441563079912     steps=   78 RMS= 0.58521E-02 Markov E=    -120.653998586576     t=     2159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35570 E=    -119.973946933166     steps=  147 RMS= 0.71754E-02 Markov E=    -120.653998586576     t=     2159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35571 E=    -119.955899403279     steps=   97 RMS= 0.67723E-02 Markov E=    -120.653998586576     t=     2159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35572 E=    -120.653810642314     steps=   83 RMS= 0.69770E-02 Markov E=    -120.653998586576     t=     2160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35573 E=    -120.074539654161     steps=  154 RMS= 0.56907E-02 Markov E=    -120.653810642314     t=     2160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35574 E=    -119.096138129708     steps=   87 RMS= 0.53442E-02 Markov E=    -120.653810642314     t=     2160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35575 E=    -119.827956089462     steps=  119 RMS= 0.51608E-02 Markov E=    -120.653810642314     t=     2160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35576 E=    -120.653363878442     steps=   81 RMS= 0.70906E-02 Markov E=    -120.653810642314     t=     2160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35577 E=    -120.653820881795     steps=   74 RMS= 0.55729E-02 Markov E=    -120.653363878442     t=     2160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35578 E=    -120.652683095841     steps=   53 RMS= 0.73279E-02 Markov E=    -120.653820881795     t=     2160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35579 E=    -119.631776258241     steps=   62 RMS= 0.43680E-02 Markov E=    -120.652683095841     t=     2160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35580 E=    -120.259305542074     steps=  147 RMS= 0.74015E-02 Markov E=    -120.652683095841     t=     2160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35581 E=    -120.654634319156     steps=   62 RMS= 0.63390E-02 Markov E=    -120.652683095841     t=     2160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35582 E=    -120.626841618124     steps=   94 RMS= 0.72558E-02 Markov E=    -120.654634319156     t=     2160.5
guidesymopt> initial guidesym value for identity orientation=    -19.87154950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84798507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84798507     iterations=    20 aa     0.746540        0.661079       -0.853476E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92424307     iterations=    10 aa    -0.890644E-01   -0.686904       -0.436903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84425061     iterations=     9 aa      1.31948        0.305241E-01   -0.679670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08795810     iterations=     9 aa     -1.32994        -1.07304        0.740298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76251607     iterations=     8 aa    -0.520287        0.713399       -0.332909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76038011     iterations=     9 aa    -0.157908        -1.15169        -2.16520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34537795     iterations=     9 aa      1.99543        0.240212       -0.614078    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84798507     iterations=    11 aa     0.983009        -1.26567        -2.92643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05263749     iterations=     7 aa     -2.73062         1.24090       -0.185397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76251607     iterations=     6 aa    -0.967566       -0.126894E-01     1.44190    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84798507     iterations=    15 aa     0.984646        -1.26134        -2.92282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84966745     iterations=     8 aa      1.89422        0.196806         1.45980    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84798507     iterations=    11 aa     0.346459        -2.33037         1.04077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76038011     iterations=    19 aa     0.746416       -0.547311       -0.208563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03436865     iterations=     9 aa     0.550942         1.12045       -0.978777E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98015779     iterations=    13 aa     -1.99075       -0.475669        -2.12038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76251607     iterations=    17 aa     0.784946        -2.17283       -0.483468    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84798507     iterations=    10 aa     -1.75570        -1.24145       -0.181692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76251607     iterations=     8 aa    -0.706313        0.525974        0.228965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76038011     iterations=     9 aa     -1.41024         1.75192       -0.407690    
guidesymopt> BEST orientation guidesym value     -20.84798507     for aa     0.7465402694        0.6610785965       -0.8534764549E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6268416     RMS=    0.7255752415E-02
guidesymcheck> mean and sd:         0.4318940908        0.3342173036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317569726        0.3364204318 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35583 E=    -120.295950984027     steps=   57 RMS= 0.72408E-02 Markov E=    -120.626841618124     t=     2160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35584 E=    -120.654255954270     steps=   95 RMS= 0.65084E-02 Markov E=    -120.626841618124     t=     2160.6
guidesymopt> initial guidesym value for identity orientation=    -19.93894744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90578439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99606352     iterations=     9 aa     -1.11235        -1.25375        -1.33297    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90745350     iterations=    18 aa      2.35055        0.347478E-01   -0.873904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07986845     iterations=    11 aa      1.43254        0.826472         1.69279    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90745350     iterations=    15 aa    -0.450942       -0.839547        0.456953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82482513     iterations=    19 aa      2.35834       -0.193725        0.687236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10096268     iterations=     9 aa     0.379539E-01    0.232078         2.52639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94588769     iterations=     9 aa     0.424427        0.393307        -1.50088    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90578439     iterations=    15 aa     0.151484        -2.31027        0.953755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86192814     iterations=    14 aa      2.52670        0.767766        -1.46141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28324929     iterations=    11 aa     -1.18642       -0.231380       -0.692944    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90578439     iterations=    13 aa     -2.15160       -0.512627       -0.625656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52399361     iterations=    15 aa     -1.46312         1.77475       -0.226029E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28324929     iterations=    13 aa     -1.25069        0.635242        -1.82292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66748192     iterations=    10 aa      1.45347         2.12990        -1.43703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03987948     iterations=     7 aa     0.139236        0.497868        0.783986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95364572     iterations=    16 aa     -1.38849         2.08264        0.442770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82482513     iterations=    15 aa      1.09260        0.922801        -3.03503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13684301     iterations=     9 aa     0.137247        -2.25551        -1.72849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20727967     iterations=     9 aa     0.834058         1.25994        -1.48697    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90578439     iterations=     8 aa    -0.910831        -1.97266        0.415825    
guidesymopt> BEST orientation guidesym value     -20.90745350     for aa    -0.4509419599       -0.8395474699        0.4569529330     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6542560     RMS=    0.6508449934E-02
guidesymcheck> mean and sd:         0.4172781679        0.3551131722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8024001913        1.8024001913       -3.2711786424
guidesymcheck> mean and sd:         0.4242925971        0.3763032951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.6537440892        1.7860891288       -3.3919528071
       8        1.8141849943        2.2199566590       -3.1628006154
guidesymcheck> suggest replacing atom        8 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35585 E=     -119.3309499363 steps=   45 RMS= 0.74537E-02                               t=     2160.7
guidesymcheck> suggest replacing atom        5 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35586 E=     -120.2847868385 steps=   96 RMS= 0.70404E-02                               t=     2160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35587 E=    -119.491457042059     steps=  158 RMS= 0.74640E-02 Markov E=    -120.654255954270     t=     2160.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35588 E=    -119.434618081633     steps=  129 RMS= 0.52608E-02 Markov E=    -120.654255954270     t=     2160.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35589 E=    -119.674510700641     steps=  110 RMS= 0.68591E-02 Markov E=    -120.654255954270     t=     2160.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35590 E=    -120.654338511091     steps=   83 RMS= 0.69185E-02 Markov E=    -120.654255954270     t=     2161.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35591 E=    -120.112118819382     steps=   86 RMS= 0.71898E-02 Markov E=    -120.654338511091     t=     2161.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35592 E=    -120.459953094175     steps=  157 RMS= 0.79214E-02 Markov E=    -120.654338511091     t=     2161.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35593 E=    -119.465110022961     steps=  138 RMS= 0.69498E-02 Markov E=    -120.654338511091     t=     2161.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35594 E=    -119.339898729432     steps=   93 RMS= 0.76214E-02 Markov E=    -120.654338511091     t=     2161.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35595 E=    -120.653468358380     steps=   76 RMS= 0.78249E-02 Markov E=    -120.654338511091     t=     2161.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35596 E=    -119.850685345166     steps=   98 RMS= 0.62244E-02 Markov E=    -120.653468358380     t=     2161.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35597 E=    -120.454424166830     steps=   68 RMS= 0.74878E-02 Markov E=    -120.653468358380     t=     2161.4
guidesymopt> initial guidesym value for identity orientation=    -20.31756494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24362892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58283322     iterations=    12 aa     0.334165         2.00524         1.53090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94697212     iterations=    12 aa     -2.25513       -0.407869E-01    0.839273    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24362892     iterations=    22 aa     -2.21116       -0.312489       -0.749818    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24362892     iterations=    16 aa     0.558713E-01    -2.28271        0.903086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30647010     iterations=     8 aa      1.79122        -1.61392       -0.712122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09415654     iterations=     7 aa     -1.02812        0.626407         1.93128    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24362892     iterations=    10 aa    -0.847748         1.11935         2.51941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58283322     iterations=    17 aa      1.73983        0.165643       -0.311821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36625718     iterations=    10 aa    -0.697174        -1.52369         2.15115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94697212     iterations=    16 aa     0.452917       -0.933837       -0.731396    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24362892     iterations=    13 aa     0.867794        0.530761       -0.449897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41837084     iterations=    10 aa     -1.05586       -0.332198        -2.14635    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24362892     iterations=    13 aa     0.818919        0.594707       -0.305391    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.46101935     iterations=    12 aa    -0.630174       -0.695903        0.223970E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30647010     iterations=     8 aa     0.423958         2.73461         1.23106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58283322     iterations=    17 aa    -0.466369E-01     2.15462         1.74879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24362892     iterations=    13 aa     0.621361        0.795854        0.205911    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.46101935     iterations=    18 aa    -0.868643         1.50208        -3.25841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24362892     iterations=    16 aa      1.59200        -2.09887         1.43683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94697212     iterations=    11 aa      1.11406        0.819784E-01     1.43365    
guidesymopt> BEST orientation guidesym value     -21.46101935     for aa    -0.6301743282       -0.6959034552        0.2239696674E-02 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4544242     RMS=    0.7487834475E-02
guidesymcheck> mean and sd:         0.3932870761        0.3392229030 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3798701589        0.3273815361 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35598 E=    -119.941310472429     steps=   77 RMS= 0.77608E-02 Markov E=    -120.454424166830     t=     2161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35599 E=    -119.743570427650     steps=  131 RMS= 0.70480E-02 Markov E=    -120.454424166830     t=     2161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35600 E=    -119.281952839589     steps=   76 RMS= 0.79642E-02 Markov E=    -120.454424166830     t=     2161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35601 E=    -119.293790968801     steps=  156 RMS= 0.61343E-02 Markov E=    -120.454424166830     t=     2161.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35602 E=    -120.075840537891     steps=   85 RMS= 0.77458E-02 Markov E=    -120.454424166830     t=     2161.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.18346592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87654217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27149892     iterations=    13 aa      2.03190       -0.657579         1.82660    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08565398     iterations=    10 aa     -1.09111        0.879670        -2.69410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87654217     iterations=    21 aa    -0.407791         2.08835       -0.734267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04066522     iterations=     7 aa     -1.77944         1.17144       -0.495705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87654217     iterations=    20 aa    -0.117628E-01    -1.21292        -1.42557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27149892     iterations=    16 aa    -0.704656        -1.57322       -0.536160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98861719     iterations=    20 aa     -2.33876        0.701832        -1.13422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09937764     iterations=     8 aa    -0.413606E-01     2.95380       -0.941890E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08565398     iterations=    12 aa    -0.860256       -0.460329       -0.629953    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08565398     iterations=    14 aa    -0.531539E-01    -1.03060         1.25875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88644420     iterations=    19 aa    -0.605842        0.617624       -0.177422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34832599     iterations=     9 aa      1.72947       -0.108176       -0.202718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26283521     iterations=    11 aa    -0.782379       -0.334145E-01     2.26470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27042339     iterations=    11 aa     0.312138E-01     2.11808        -1.62187    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08565398     iterations=    13 aa      2.21930        -1.49508        -1.37515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92051362     iterations=    10 aa      2.76601        -1.03368         1.71142    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08565398     iterations=    17 aa    -0.731270       -0.622625       -0.235970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16256171     iterations=     7 aa    -0.768741        0.158175E-01     2.91751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56628408     iterations=     7 aa     0.908711E-01     2.04113         1.02614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87654217     iterations=    17 aa     -2.22920       -0.520614         1.18402    
guidesymopt> BEST orientation guidesym value     -21.08565398     for aa    -0.7312698760       -0.6226251762       -0.2359696437     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0758405     RMS=    0.7745822042E-02
guidesymcheck> mean and sd:         0.4572819121        0.3902266051 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6761115374        1.6761115374       -2.9287259961
      42        1.7344225049        1.7344225049       -3.1317518552
guidesymcheck> suggest replacing atom       42 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35603 E=     -119.5628222578 steps=   44 RMS= 0.51734E-02                               t=     2161.8
guidesymcheck> suggest replacing atom       50 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35604 E=     -120.2519649286 steps=  102 RMS= 0.74470E-02                               t=     2161.9
guidesymcheck> mean and sd:         0.4165223614        0.3214205556 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.0758405     to     -120.2519649    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35605 E=    -119.614916827983     steps=   79 RMS= 0.73263E-02 Markov E=    -120.251964928593     t=     2161.9
guidesymopt> initial guidesym value for identity orientation=    -20.22555428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06699367    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06699367     iterations=     7 aa     -2.13190       -0.453935       -0.697948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35047326     iterations=    11 aa     0.129600E-01    0.887004E-01    0.656351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71705829     iterations=    15 aa      2.29538       -0.310425        0.657764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92682937     iterations=    15 aa     0.847129E-01    0.995644         1.53045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71705829     iterations=    11 aa    -0.146501        0.967445        -1.23675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26714977     iterations=    10 aa    -0.259272        0.519523        0.926003    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06699367     iterations=     7 aa      1.23289        -2.17968         1.38026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75121769     iterations=    16 aa    -0.232801        -1.21661        -2.10164    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18039005     iterations=    12 aa     -1.48946         2.16632         1.30943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06699367     iterations=    12 aa    -0.121397E-01     1.14723         1.40497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06699367     iterations=    13 aa      1.08573        0.208039        -1.10481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87908853     iterations=    23 aa    -0.713807         2.04222       -0.327753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87908853     iterations=    15 aa     0.566208         2.25024       -0.960610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87908853     iterations=    11 aa     -1.30547         1.70268        0.415313E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06699367     iterations=    14 aa     -1.05089         1.11047         2.65857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06699367     iterations=    10 aa    -0.812396E-01     1.16213         1.50938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34546950     iterations=     8 aa     -1.41063       -0.919665        -1.71139    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16157069     iterations=     9 aa      1.29919        -1.72044        0.465283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87908853     iterations=    14 aa    -0.745908E-01    -1.07070        -1.25310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71705829     iterations=    24 aa    -0.954516        0.144531         1.11571    
guidesymopt> BEST orientation guidesym value     -21.18039005     for aa     -1.489463574         2.166321585         1.309426737     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2519649     RMS=    0.7326340361E-02
guidesymcheck> mean and sd:         0.4311581226        0.3941372688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1630153619        2.1630153619       -3.3947096317
guidesymcheck> mean and sd:         0.4366856256        0.3723551585 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6316046673        2.4656634364       -3.3867006362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35606 E=    -120.080710247597     steps=   85 RMS= 0.66674E-02 Markov E=    -120.251964928593     t=     2162.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35607 E=    -120.251094660119     steps=   53 RMS= 0.71516E-02 Markov E=    -120.251964928593     t=     2162.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35608 E=    -119.926792026912     steps=   77 RMS= 0.77661E-02 Markov E=    -120.251094660119     t=     2162.1
guidesymopt> initial guidesym value for identity orientation=    -20.33219052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13830262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81533014     iterations=    11 aa     -1.36366        -2.90270         1.48410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64258323     iterations=    19 aa    -0.614204       -0.992973E-01     1.35369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44021367     iterations=    23 aa     0.660721         3.14206       -0.431766E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81533014     iterations=    17 aa      1.14028        0.532858         2.38063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80146640     iterations=    12 aa      2.36981        0.704128         1.05096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39683123     iterations=    13 aa     -2.87416       -0.146371        0.770140E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80146640     iterations=    17 aa     -1.79909        -2.12207        -1.37312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81533014     iterations=     8 aa      1.16162         2.23400        -1.18648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49227147     iterations=     7 aa     -1.83750       -0.140685         2.30381    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13830262     iterations=    10 aa     0.943238        -2.25785         1.20223    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36448107     iterations=    17 aa    -0.357541         2.33436        0.923889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58361525     iterations=     9 aa     -1.43938         1.12602         1.20163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63004223     iterations=     9 aa    -0.176680        -1.60843         1.83271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64258323     iterations=    15 aa      2.49921         1.11071        0.659168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80146640     iterations=    16 aa    -0.967921        0.122836         1.14934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49227147     iterations=    28 aa      2.02503       -0.556314         1.48894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49227147     iterations=    10 aa     -1.82961        -1.15569        -1.60517    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36448107     iterations=    13 aa     0.550315         2.16933        0.513576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58361525     iterations=    13 aa      1.42035         1.23805        -1.37903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49227147     iterations=    10 aa     0.260406        -1.78123       -0.765029E-01
guidesymopt> BEST orientation guidesym value     -21.36448107     for aa     0.5503147039         2.169328941        0.5135755824     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9267920     RMS=    0.7766097011E-02
guidesymcheck> mean and sd:         0.3971650601        0.3686641496 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1367450371        2.1367450371       -3.4232304885
guidesymcheck> mean and sd:         0.3982322852        0.3176579810 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35609 E=    -119.764094528180     steps=  155 RMS= 0.70840E-02 Markov E=    -119.926792026912     t=     2162.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35610 E=    -119.397776214623     steps=  121 RMS= 0.75957E-02 Markov E=    -119.926792026912     t=     2162.3
guidesymopt> initial guidesym value for identity orientation=    -20.24074834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04333972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46633053     iterations=    11 aa      2.55042         1.22969        0.590768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88735561     iterations=     8 aa     -1.29713        0.867035         2.90571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88735561     iterations=    16 aa     -2.09828       -0.750422       -0.622303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61823860     iterations=    11 aa      1.42276        0.879711        -1.46019    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04333972     iterations=    15 aa     0.192173E-01   -0.969529        -1.33900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46479483     iterations=     7 aa    -0.593234        0.259638        -2.58982    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04333972     iterations=     7 aa     0.919844E-01     2.38477       -0.802655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32518983     iterations=    13 aa      2.09475       -0.853575         1.18665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52828447     iterations=     9 aa     0.155994         2.25828        -1.83254    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04333972     iterations=    16 aa     -2.01173         1.06331        0.366358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81900909     iterations=    11 aa      1.07480        -1.76568       -0.359445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43320889     iterations=     7 aa     0.171694        0.741344E-01    -1.89020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88735561     iterations=    11 aa     -1.56076        -1.49759       -0.147749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81900909     iterations=    10 aa    -0.864279        0.671913        0.132106    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04333972     iterations=    16 aa    -0.612653        -3.37454         1.30602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81900909     iterations=    10 aa      2.19827        0.178462        0.977577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46633053     iterations=     9 aa     0.767410        -2.63631       -0.441183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88398646     iterations=    12 aa    -0.663398        -2.21194        -1.09823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88398646     iterations=    18 aa    -0.916403        0.557892        0.643260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88735561     iterations=    19 aa     -1.50959        -1.54684       -0.109914    
guidesymopt> BEST orientation guidesym value     -21.04333972     for aa    -0.6126527083        -3.374538982         1.306019335     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3977762     RMS=    0.7595670354E-02
guidesymcheck> mean and sd:         0.4615890160        0.3231603431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7596762772        1.7596762772       -3.8106701842
guidesymcheck> mean and sd:         0.4498546524        0.2922986746 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35611 E=    -119.119248251663     steps=   81 RMS= 0.68158E-02 Markov E=    -119.397776214623     t=     2162.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35612 E=    -119.436519353008     steps=  142 RMS= 0.76815E-02 Markov E=    -119.397776214623     t=     2162.5
guidesymopt> initial guidesym value for identity orientation=    -20.40920012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25057817    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03589378     iterations=     8 aa     -1.05683       -0.711616         2.53560    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25057817     iterations=    13 aa     -2.19944       -0.438929       -0.778224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03589378     iterations=    18 aa      1.70395         2.45232         1.44910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00472732     iterations=     9 aa      2.09204       -0.585780        0.736747    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34233821     iterations=    13 aa    -0.740169       -0.533374       -0.319583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62713353     iterations=    21 aa      2.15766        0.553351        -1.85368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71112294     iterations=    11 aa      1.38434        -1.17044        -1.32243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52103322     iterations=     8 aa     0.238732       -0.468922        0.173724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20043998     iterations=    16 aa     0.408094       -0.842862       -0.528953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.25057817     iterations=    14 aa     0.799054        0.624005       -0.394402    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34233821     iterations=    12 aa      1.89933         1.19808       -0.253577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25057817     iterations=    11 aa     -2.36516        0.505172        -1.18011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45384049     iterations=     8 aa     0.243721         1.81812        0.259170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.25057817     iterations=    10 aa    -0.918849        -1.94300        0.292995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00472732     iterations=    13 aa    -0.732880        -2.20454        -1.14312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40878459     iterations=    16 aa    -0.519476         2.92355        0.248354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67273182     iterations=    13 aa    -0.922188        -1.93544        0.904681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43729626     iterations=     6 aa      1.53247         1.49311         1.66713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77061848     iterations=    13 aa     0.207440         1.46468       -0.394923E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56370639     iterations=     8 aa    -0.104137        0.615520E-01    0.879134E-01
guidesymopt> BEST orientation guidesym value     -21.34233821     for aa      1.899326187         1.198076569       -0.2535769431     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4365194     RMS=    0.7681491099E-02
guidesymcheck> mean and sd:         0.3581141960        0.2526059577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3141525024        1.3141525024       -3.2735417794
guidesymcheck> mean and sd:         0.3802417393        0.3019430664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7415342298        2.0302313355       -3.4984781584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35613 E=    -118.872099288204     steps=   98 RMS= 0.72920E-02 Markov E=    -119.436519353008     t=     2162.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35614 E=    -119.732956927926     steps=   93 RMS= 0.69418E-02 Markov E=    -119.436519353008     t=     2162.6
guidesymopt> initial guidesym value for identity orientation=    -20.29230696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10332764    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90017094     iterations=    25 aa      2.08666       -0.312808        0.825633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74358822     iterations=    15 aa      1.53742        0.701871        0.231123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49007746     iterations=     7 aa    -0.660415         2.30380        0.662495    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26198138     iterations=    17 aa      1.91839        -2.09469        -1.41531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38809914     iterations=    11 aa    -0.754587        -2.04725        -2.54678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90017094     iterations=    15 aa     0.557150         1.29002        -2.02931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10332764     iterations=    12 aa     0.412299       -0.786417       -0.872312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10332764     iterations=    11 aa    -0.389640E-01    -1.00458        -1.83507    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26198138     iterations=    20 aa    -0.807845       -0.469264       -0.465395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10332764     iterations=    19 aa    -0.756785        -1.06220        -2.85214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74187767     iterations=    14 aa      1.91323        -1.05436        0.273807E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40671725     iterations=     8 aa      1.43966         2.40502       -0.538963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90017094     iterations=    19 aa     0.633320         1.28521        -2.11071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90017094     iterations=    11 aa      1.56353        -1.26460        0.166130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10332764     iterations=    17 aa     -2.31566        -1.00271        0.989629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10332764     iterations=    17 aa     0.561309         2.53187        -1.09048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47999038     iterations=    14 aa      1.78002       -0.845102         1.31877    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26198138     iterations=    17 aa    -0.802066       -0.477555       -0.445413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10332764     iterations=    15 aa     0.892752        0.680996         2.34789    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26198138     iterations=     8 aa     0.421494        -1.07530         2.13024    
guidesymopt> BEST orientation guidesym value     -21.26198138     for aa    -0.8078451103       -0.4692642101       -0.4653954127     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7329569     RMS=    0.6941841996E-02
guidesymcheck> mean and sd:         0.4185250191        0.3322437056 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7207551321        1.7207551321       -3.5575565912
guidesymcheck> mean and sd:         0.3865755704        0.2752589480 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35615 E=    -119.979821318683     steps=  127 RMS= 0.74794E-02 Markov E=    -119.732956927926     t=     2162.7
guidesymopt> initial guidesym value for identity orientation=    -20.40059354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61852319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47726660     iterations=    11 aa      2.74903         1.00662        0.213860    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72299387     iterations=     6 aa      1.34281         1.05207        -1.34656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59002055     iterations=    15 aa     0.213157       -0.100267        -2.93749    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00001292     iterations=    14 aa      1.06144        0.103218         1.64091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48732252     iterations=    11 aa     0.279116         1.59947        -2.26401    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10572549     iterations=    17 aa     0.861147        0.282358        -1.03706    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10572549     iterations=    14 aa      1.03417       -0.615890        -2.58054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48732252     iterations=    11 aa    -0.957345        0.784804       -0.516193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52446720     iterations=     7 aa    -0.691558        0.143195         1.89787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20641559     iterations=    11 aa     0.556063       -0.584737         1.32075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47726660     iterations=     7 aa    -0.240201        0.780973E-01   -0.103428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73081719     iterations=     9 aa    -0.912565       -0.580985        0.565112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82440402     iterations=     9 aa      1.36918        -1.29126        -1.39923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72299387     iterations=    16 aa     -1.79854       -0.702148        -1.70917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82440402     iterations=    12 aa     0.742874        -2.05983        -1.97088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51146614     iterations=    21 aa     -2.29835       -0.481493        -2.08436    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10572549     iterations=    14 aa      1.03855       -0.529897        -2.46759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00001292     iterations=    12 aa     0.383051       -0.877827       -0.668722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87825511     iterations=    10 aa    -0.272004        0.987605        -1.06007    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10572549     iterations=     7 aa    -0.302494        0.969779         1.85876    
guidesymopt> BEST orientation guidesym value     -21.10572549     for aa    -0.3024944385        0.9697787848         1.858755615     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9798213     RMS=    0.7479353413E-02
guidesymcheck> mean and sd:         0.4855549327        0.4229515995 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.6058670787        2.6058670787       -3.3215713986
guidesymcheck> mean and sd:         0.4421710249        0.3539770801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.0511621019        4.6570291806       -3.3215713986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35616 E=    -118.809655904114     steps=   72 RMS= 0.69727E-02 Markov E=    -119.979821318683     t=     2162.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35617 E=    -119.807909810997     steps=  149 RMS= 0.46997E-02 Markov E=    -119.979821318683     t=     2162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35618 E=    -119.759560176117     steps=   96 RMS= 0.78244E-02 Markov E=    -119.979821318683     t=     2162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35619 E=    -119.524962875089     steps=  145 RMS= 0.64844E-02 Markov E=    -119.979821318683     t=     2163.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35620 E=    -119.215919968395     steps=   88 RMS= 0.78154E-02 Markov E=    -119.979821318683     t=     2163.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35621 E=    -119.886638197393     steps=  137 RMS= 0.75450E-02 Markov E=    -119.979821318683     t=     2163.1
guidesymopt> initial guidesym value for identity orientation=    -20.35004803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44508903    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60304267     iterations=     9 aa     -2.86320        0.774838         1.36644    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52961435     iterations=    11 aa     -1.75264        0.734439         1.84736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55396090     iterations=    18 aa      2.30492        -1.26732         1.55206    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74780727     iterations=    23 aa    -0.979619        0.169856         1.21352    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89043909     iterations=     7 aa     0.153419         1.02766         1.19279    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58916819     iterations=     8 aa     0.156758         1.52555         1.92672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47212588     iterations=    15 aa    -0.439152         1.41516        -1.40155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45989430     iterations=     9 aa      2.43605        -1.05896        0.366862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74780727     iterations=    10 aa      2.40910        0.409256         1.02774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52961435     iterations=    13 aa    -0.703805         1.43059        0.802270    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89043909     iterations=    11 aa     -1.36157        -1.69370        0.140243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40709303     iterations=    14 aa    -0.252346       -0.326598        -2.24890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52961435     iterations=    15 aa     -1.52386       -0.981327        -1.42414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81891222     iterations=    13 aa     0.584987       -0.823157       -0.342675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81891222     iterations=     6 aa     -2.26599        0.455952E-01    0.844159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87433019     iterations=    20 aa     0.768874        -1.12067         2.49190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81891222     iterations=    12 aa      1.02425         1.16364         2.82030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74780727     iterations=    18 aa    -0.673444        0.640001        0.128255    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89043909     iterations=    16 aa      1.10159       -0.176883        -1.69385    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89043909     iterations=    10 aa     -2.25637       -0.249513       -0.736125    
guidesymopt> BEST orientation guidesym value     -20.89043909     for aa      1.101594533       -0.1768829766        -1.693854946     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8866382     RMS=    0.7545029576E-02
guidesymcheck> mean and sd:         0.4742963344        0.3363945801 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4699044122        0.3339777186 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35622 E=    -119.170284313156     steps=  109 RMS= 0.66655E-02 Markov E=    -119.886638197393     t=     2163.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35623 E=    -119.392030919356     steps=   90 RMS= 0.66439E-02 Markov E=    -119.886638197393     t=     2163.3
guidesymopt> initial guidesym value for identity orientation=    -20.49195023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87015985    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96214683     iterations=    14 aa    -0.122756         2.21963       -0.824238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62427054     iterations=     8 aa     0.743475         2.86845       -0.264287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74022491     iterations=    10 aa    -0.867117        -1.93369         1.10797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83791086     iterations=    14 aa      1.94541         1.26039       -0.330745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74022491     iterations=    14 aa    -0.282004         1.65459         2.43039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74022491     iterations=    11 aa    -0.208272        -2.28748         1.46723    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98886494     iterations=     9 aa      1.43741         1.55269        0.360403E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63420643     iterations=    15 aa     -1.83072        -2.28200       -0.729326    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00961131     iterations=    10 aa     0.252740        0.977564         1.00978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96214683     iterations=    13 aa    -0.141983        -1.16313        -1.59204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74022491     iterations=    12 aa     0.936868        0.806635        0.747813    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29016827     iterations=    18 aa     -2.06211        -2.26286        -1.42681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91540485     iterations=    11 aa      1.00861       -0.606927        0.471571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61605515     iterations=    10 aa     -1.85969       -0.800813        -1.62557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87015985     iterations=     9 aa      2.08724       -0.627929        0.820786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91540485     iterations=     8 aa     0.675427       -0.953238       -0.257652    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29016827     iterations=    18 aa      1.15292        -2.00936       -0.618815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96214683     iterations=    11 aa      1.06065       -0.251999         1.03849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46094483     iterations=     6 aa     0.689681E-01    0.802797         2.96919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74817955     iterations=    12 aa     0.821732        0.863504         2.58050    
guidesymopt> BEST orientation guidesym value     -21.29016827     for aa      1.152923071        -2.009362141       -0.6188147736     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3920309     RMS=    0.6643864986E-02
guidesymcheck> mean and sd:         0.3995476322        0.2965800394 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4230651413        0.3625714857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.1204565912        3.3407034170       -2.9551388017
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35624 E=    -119.264922034311     steps=   76 RMS= 0.73933E-02 Markov E=    -119.392030919356     t=     2163.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35625 E=    -118.939284445948     steps=  141 RMS= 0.56153E-02 Markov E=    -119.392030919356     t=     2163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35626 E=    -119.913102324171     steps=  152 RMS= 0.73632E-02 Markov E=    -119.392030919356     t=     2163.6
guidesymopt> initial guidesym value for identity orientation=    -20.38068124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85571499    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85571499     iterations=    18 aa      2.44356        0.614696         1.08968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82473955     iterations=     7 aa    -0.948520       -0.804628E-01     1.03921    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85571499     iterations=     9 aa     0.590615E-01    0.991707        -1.43327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82473955     iterations=    11 aa    -0.947468       -0.696007E-01     1.01837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82245908     iterations=     7 aa     -1.64196         1.19739        0.430481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82245908     iterations=    19 aa     -2.22538        0.313765E-01     1.15874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81274110     iterations=     7 aa     0.435334E-01    -1.15154         1.55632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33353662     iterations=     9 aa     -1.34717         1.01169       -0.194018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56619137     iterations=     6 aa     0.621649         1.89595         2.00005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82473955     iterations=     9 aa     0.537044        -2.34796       -0.896200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64902508     iterations=    15 aa    -0.959672        0.618324E-01    -1.75281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73321309     iterations=    13 aa      1.05320       -0.608308        -2.27851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17279338     iterations=     8 aa     0.968474         2.62737        0.595912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36809967     iterations=    10 aa     -1.77355       -0.151728        -1.83300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39097818     iterations=    11 aa    -0.185580        -1.37651       -0.325871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47199159     iterations=    10 aa     0.981688        -1.70172       -0.997797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73156377     iterations=    15 aa      1.09033        0.435255         2.03130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73321309     iterations=    19 aa      1.04640       -0.660138        -2.34546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35075523     iterations=     9 aa     0.553867        -2.62021         1.60766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44360230     iterations=    10 aa     -1.96743        -2.28202        0.688369E-02
guidesymopt> BEST orientation guidesym value     -20.85571499     for aa      2.443564876        0.6146956508         1.089677319     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9131023     RMS=    0.7363181125E-02
guidesymcheck> mean and sd:         0.5199689264        0.4515400909 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.8978674487        1.8978674487       -3.5895385345
      61        2.6269640907        2.6269640907       -3.3119810607
guidesymcheck> suggest replacing atom       61 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35627 E=     -118.6676388952 steps=   67 RMS= 0.71367E-02                               t=     2163.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35628 E=     -118.6859283474 steps=   53 RMS= 0.69975E-02                               t=     2163.7
guidesymcheck> mean and sd:         0.5070840867        0.3745204956 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35629 E=    -119.222611428442     steps=  124 RMS= 0.71251E-02 Markov E=    -119.913102324171     t=     2163.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35630 E=    -119.312671945817     steps=   75 RMS= 0.79081E-02 Markov E=    -119.913102324171     t=     2163.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35631 E=    -118.671142962482     steps=  115 RMS= 0.64684E-02 Markov E=    -119.913102324171     t=     2163.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35632 E=    -118.730116946981     steps=  151 RMS= 0.66281E-02 Markov E=    -119.913102324171     t=     2163.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35633 E=    -119.104850814669     steps=   90 RMS= 0.68092E-02 Markov E=    -119.913102324171     t=     2164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35634 E=    -118.884882463629     steps=   69 RMS= 0.73573E-02 Markov E=    -119.913102324171     t=     2164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35635 E=    -119.517507985274     steps=  142 RMS= 0.55753E-02 Markov E=    -119.913102324171     t=     2164.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35636 E=    -119.700700951567     steps=   79 RMS= 0.49887E-02 Markov E=    -119.913102324171     t=     2164.1
guidesymopt> initial guidesym value for identity orientation=    -20.40627062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76181401    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82439334     iterations=     7 aa     -1.43376        -2.22716        -1.15546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55181585     iterations=     7 aa    -0.799547        0.821181         2.62091    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26642526     iterations=     8 aa     0.342516       -0.588081         1.85052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67270035     iterations=    19 aa    -0.528672         1.15269         2.28020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30604233     iterations=     7 aa     -1.77000        0.586807       -0.634408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33453532     iterations=    12 aa    -0.254525         1.21832         1.28553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62465664     iterations=    23 aa     0.724172       -0.637873        0.739486E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11948613     iterations=     8 aa    -0.426737       -0.204936         1.85423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62465664     iterations=    24 aa     0.201201        -1.00318        -1.12025    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30604233     iterations=     5 aa     -1.77332        0.570791       -0.622375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76181401     iterations=    20 aa     -2.08003        0.216796        0.999176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18765342     iterations=    10 aa     0.112529E-01    -1.62945         2.75529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69455689     iterations=    14 aa      2.36457       -0.446490        -1.02509    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62465664     iterations=    15 aa    -0.209100        -1.11095        -1.81017    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82439334     iterations=     9 aa    -0.529133        0.675856       -0.525839E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69455689     iterations=    12 aa      2.10497        -1.69911        -1.38973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67270035     iterations=    12 aa     0.737306        0.639770       -0.327311E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24724804     iterations=     6 aa     0.954326        -1.90163        -2.12753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26642526     iterations=     7 aa    -0.123100       -0.575332        0.423697    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82439334     iterations=    17 aa    -0.523091        0.680644       -0.694291E-01
guidesymopt> BEST orientation guidesym value     -20.82439334     for aa    -0.5230906266        0.6806437128       -0.6942907024E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7007010     RMS=    0.4988672263E-02
guidesymcheck> mean and sd:         0.4861517037        0.4318794059 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.8963075870        1.8963075870       -3.3754818713
       9        2.3781844773        2.3781844773       -3.4311762503
guidesymcheck> suggest replacing atom        9 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35637 E=     -118.8470199494 steps=   69 RMS= 0.56475E-02                               t=     2164.2
guidesymcheck> suggest replacing atom       61 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35638 E=     -118.7002799489 steps=   72 RMS= 0.78619E-02                               t=     2164.3
guidesymcheck> mean and sd:         0.4716373997        0.3668028998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9123184530        3.3461247204       -2.8623807431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35639 E=    -118.201523515758     steps=  106 RMS= 0.62244E-02 Markov E=    -119.700700951567     t=     2164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35640 E=    -119.707999827831     steps=  113 RMS= 0.53419E-02 Markov E=    -119.700700951567     t=     2164.4
guidesymopt> initial guidesym value for identity orientation=    -20.43059530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54964689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76254521     iterations=    17 aa    -0.353481        -1.32784        -1.68675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76254521     iterations=    28 aa      1.37905        0.264039         1.79882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54964689     iterations=    10 aa     0.979177E-01    0.883366E-02   -0.393272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34193853     iterations=     7 aa     -1.18968        -2.12077         1.70638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43358900     iterations=    20 aa      1.98289         1.04094        0.261954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19713256     iterations=    11 aa     -1.61614         1.15165         1.21520    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82854395     iterations=    12 aa      1.77727         1.31580       -0.154363    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91675065     iterations=    11 aa      2.46096       -0.911789E-01    0.839644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28739865     iterations=     7 aa    -0.882875         2.62278       -0.114212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82854395     iterations=    16 aa     0.528234        -1.08406         2.26670    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91675065     iterations=    14 aa     0.424104        -2.31148       -0.496806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47376425     iterations=    10 aa    -0.926496E-01     2.22338         1.88126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82854395     iterations=     9 aa      1.29039         1.79869        0.191596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54964689     iterations=    11 aa     -1.53562        -2.65726        0.103352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51932684     iterations=    10 aa      1.49880        -2.46826         1.35736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69774231     iterations=    11 aa     0.964481E-01    -1.06043        -1.27483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41535994     iterations=    12 aa     -1.73087       -0.748479        -1.19573    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91675065     iterations=    14 aa      2.36538       -0.454108        0.704630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82854395     iterations=     9 aa      2.35821       -0.811542        -1.12570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17389281     iterations=    17 aa     0.956956        -1.25264        0.263881    
guidesymopt> BEST orientation guidesym value     -20.91675065     for aa     0.4241041355        -2.311480494       -0.4968063838     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7079998     RMS=    0.5341871352E-02
guidesymcheck> mean and sd:         0.5147398892        0.6147563982 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        4.4298709382        4.4298709382       -3.3306625802
guidesymcheck> mean and sd:         0.4935560262        0.5496865138 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        2.3129778214        2.5763056776       -3.4494818630
      61        3.6724975641        8.1023685023       -3.3306625802
guidesymcheck> suggest replacing atom       61 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35641 E=     -118.7069943485 steps=   73 RMS= 0.73532E-02                               t=     2164.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35642 E=     -118.8732115487 steps=   64 RMS= 0.59027E-02                               t=     2164.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35643 E=    -118.366471951338     steps=  136 RMS= 0.43786E-02 Markov E=    -119.707999827831     t=     2164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35644 E=    -119.693245141599     steps=   76 RMS= 0.76158E-02 Markov E=    -119.707999827831     t=     2164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35645 E=    -119.344644349703     steps=   94 RMS= 0.54501E-02 Markov E=    -119.707999827831     t=     2164.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35646 E=    -118.635230780429     steps=  115 RMS= 0.67167E-02 Markov E=    -119.707999827831     t=     2164.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35647 E=    -119.090024624170     steps=  140 RMS= 0.63650E-02 Markov E=    -119.707999827831     t=     2164.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35648 E=    -118.611601312544     steps=  112 RMS= 0.58236E-02 Markov E=    -119.707999827831     t=     2164.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35649 E=    -118.934474852159     steps=  111 RMS= 0.68369E-02 Markov E=    -119.707999827831     t=     2165.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35650 E=    -119.109411459676     steps=  141 RMS= 0.66435E-02 Markov E=    -119.707999827831     t=     2165.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35651 E=    -119.126553967154     steps=   74 RMS= 0.64336E-02 Markov E=    -119.707999827831     t=     2165.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35652 E=    -119.665753360826     steps=   89 RMS= 0.63051E-02 Markov E=    -119.707999827831     t=     2165.1
guidesymopt> initial guidesym value for identity orientation=    -20.45031157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03478098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47504166     iterations=    11 aa    -0.120620        -1.94610         1.97877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87129202     iterations=     9 aa      1.72774         1.43732       -0.118135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87129202     iterations=    12 aa     0.579847        -1.02391         2.34509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50869815     iterations=    17 aa      1.96659        -1.13321       -0.870279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78236577     iterations=    14 aa     0.100314         1.15365         1.62224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78236577     iterations=     9 aa    -0.424010         1.27507         2.32142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78236577     iterations=    11 aa      1.03458       -0.798181        -2.21309    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78236577     iterations=    10 aa     0.682129        0.771844        0.477735    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55556091     iterations=    20 aa     0.333867         1.36231        0.218703E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30313978     iterations=     7 aa      1.88436        0.560005         1.45095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71187517     iterations=     9 aa     -1.46864       -0.441148        0.597053    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03478098     iterations=    10 aa    -0.239315        0.839499       -0.719467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71187517     iterations=     9 aa     -1.09033         1.21194        -1.19722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79391351     iterations=    22 aa      3.28315        0.600043        -1.49482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90254192     iterations=     7 aa     -1.24258         1.54402       -0.101872    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71187517     iterations=    14 aa      1.23230         1.35730         1.35858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33726917     iterations=     8 aa     0.997857        -1.31637         1.52065    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90254192     iterations=    15 aa     0.836084         2.13729        -1.36084    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03478098     iterations=    18 aa     -2.15061        -1.83489        -1.28283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90254192     iterations=    13 aa      1.14856       -0.369729        0.887196    
guidesymopt> BEST orientation guidesym value     -21.03478098     for aa    -0.2393152879        0.8394994385       -0.7194670236     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6657534     RMS=    0.6305061804E-02
guidesymcheck> mean and sd:         0.4654035272        0.4180110066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.2881469894        2.2881469894       -3.4471403410
guidesymcheck> mean and sd:         0.4725121918        0.4093651047 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.2564275555        3.7889060869       -3.6855146821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35653 E=    -118.921436827400     steps=   73 RMS= 0.49296E-02 Markov E=    -119.665753360826     t=     2165.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35654 E=    -118.948724280206     steps=   64 RMS= 0.62192E-02 Markov E=    -119.665753360826     t=     2165.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35655 E=    -119.824559736492     steps=   98 RMS= 0.49655E-02 Markov E=    -119.665753360826     t=     2165.3
guidesymopt> initial guidesym value for identity orientation=    -20.45702471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19289822    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78934479     iterations=    11 aa     -1.97640         1.51549        -1.29398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68543591     iterations=     8 aa     -1.38437       -0.799769        0.952072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71136372     iterations=    11 aa      2.37274       -0.917532        -1.15428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78934479     iterations=    13 aa      1.06455       -0.572488        -1.90393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68543591     iterations=     9 aa    -0.836707         1.53291        -1.53938    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19289822     iterations=    17 aa    -0.267509        0.905642       -0.844608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25436569     iterations=    13 aa    -0.145070        -2.17573        0.103697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25522337     iterations=    11 aa    -0.822024        0.288926        -2.82040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56568206     iterations=    20 aa    -0.542531E-01    0.961814E-01     2.40026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95917617     iterations=    12 aa    -0.332118        0.874966       -0.290965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95003170     iterations=    12 aa      1.75068         2.07512        -1.33368    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19289822     iterations=    13 aa     0.851685        0.984658        -2.63044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68543591     iterations=     7 aa      1.59729       -0.292445       -0.159103    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19289822     iterations=    10 aa     0.297956E-01     1.00475        -1.42644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78934479     iterations=    13 aa    -0.521571        -2.20971        0.878080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38303148     iterations=    14 aa      1.32640         1.76392         1.07799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29674508     iterations=     7 aa    -0.866853        -1.69507        0.876878    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95003170     iterations=     8 aa    -0.234569         2.30122       -0.681431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56568206     iterations=    26 aa    -0.519569         3.15395       -0.103081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78934479     iterations=    17 aa     -1.52961         2.25213        -1.50582    
guidesymopt> BEST orientation guidesym value     -21.19289822     for aa    -0.2675090691        0.9056424334       -0.8446078970     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8245597     RMS=    0.4965450517E-02
guidesymcheck> mean and sd:         0.4663141964        0.4302702817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.6533730307        2.6533730307       -3.4979324252
guidesymcheck> mean and sd:         0.4633727213        0.4091813709 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3558795528        2.9455600234       -3.4947909728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35656 E=    -119.442074479065     steps=   64 RMS= 0.73738E-02 Markov E=    -119.824559736492     t=     2165.4
guidesymopt> initial guidesym value for identity orientation=    -20.33446318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50555503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97104511     iterations=    11 aa     -1.38292        -2.56545         1.62207    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97104511     iterations=    12 aa     0.986055         1.20214         2.73937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82614419     iterations=     9 aa      2.35169         1.13299         1.18860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40719078     iterations=    13 aa    -0.324289        -1.77734        -1.91415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34519620     iterations=    15 aa    -0.883087        -1.12337        0.234489    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97104511     iterations=    18 aa     -1.28938        -2.66202         1.63041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42744604     iterations=     8 aa    -0.811592E-01    0.669345E-01    0.477501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59988633     iterations=     9 aa    -0.147376       -0.922492        -2.07966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61117585     iterations=    12 aa      1.10291         1.27765         1.15036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18279525     iterations=     8 aa     -1.85462         1.57113        0.905002    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97104511     iterations=    14 aa     -2.19566       -0.992143         1.22859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61117585     iterations=    14 aa      1.56589        0.238602E-01   -0.157258    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97104511     iterations=    12 aa     0.326243         2.33400        -1.13834    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80945924     iterations=    15 aa    -0.903272       -0.408458         2.00717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18279525     iterations=    12 aa     0.132220E-01     2.24973        0.203533E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97104511     iterations=    12 aa     0.876227       -0.551198        0.236809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61117585     iterations=     7 aa     0.957270         1.44986         1.33945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59296745     iterations=     7 aa     0.994730        -1.19434        -1.73515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39424254     iterations=     7 aa     0.429397         1.25178        0.206673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80945924     iterations=     9 aa     -1.88892        -2.22771        -1.26710    
guidesymopt> BEST orientation guidesym value     -20.97104511     for aa     0.9860554661         1.202139868         2.739372491     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4420745     RMS=    0.7373766999E-02
guidesymcheck> mean and sd:         0.4438739327        0.3184331842 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373086531        0.3099030129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5357827164        2.2064853018       -3.1503836199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35657 E=    -119.066717291023     steps=  104 RMS= 0.64729E-02 Markov E=    -119.442074479065     t=     2165.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35658 E=    -119.338328454678     steps=  110 RMS= 0.57176E-02 Markov E=    -119.442074479065     t=     2165.5
guidesymopt> initial guidesym value for identity orientation=    -20.29207549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66303461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47672025     iterations=     6 aa      2.12632       -0.936447         1.87737    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76467874     iterations=    14 aa     0.480308       -0.916780       -0.794522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32000751     iterations=    12 aa    -0.324432       -0.269599E-01    -2.13176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19760530     iterations=     7 aa     0.432834        0.905210         2.08898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60100888     iterations=     8 aa      1.25477       -0.710375        -1.18136    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76467874     iterations=    18 aa     -2.07806        0.615012        0.425078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43638471     iterations=     7 aa     0.181940       -0.119549E-01   -0.587538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30620928     iterations=     9 aa     0.478479        -1.64302        -1.25445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43046465     iterations=     9 aa      1.88160        0.114068        -1.06486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42294448     iterations=     9 aa    -0.173220         2.34028        0.313539    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77838992     iterations=    11 aa     -1.92253        -2.12444        -1.41977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37313119     iterations=    14 aa      2.08287        -1.87565        0.266774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42294448     iterations=     8 aa    -0.540406         2.31085        0.464711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41315255     iterations=    10 aa     -1.16912        0.343953       -0.309023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62297653     iterations=    10 aa     -1.44228        0.774868       -0.971725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55377316     iterations=    11 aa     -1.42190        -1.93978        0.318455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16296828     iterations=    10 aa    -0.640669        -1.67498       -0.785337    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58573037     iterations=    27 aa     -2.10663         1.91674         1.47686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62297653     iterations=     7 aa      1.24712         1.10915        0.922350    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35469484     iterations=     8 aa     -1.76567        -1.21467       -0.607466    
guidesymopt> BEST orientation guidesym value     -20.77838992     for aa     -1.922534365        -2.124441660        -1.419773437     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3383285     RMS=    0.5717648225E-02
guidesymcheck> mean and sd:         0.5039726605        0.4022160675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1913194789        2.1913194789       -3.5666478680
guidesymcheck> mean and sd:         0.5159867578        0.5390720514 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.8638783220        4.6610239302       -3.6075871451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35659 E=    -119.629525056475     steps=  130 RMS= 0.57953E-02 Markov E=    -119.338328454678     t=     2165.6
guidesymopt> initial guidesym value for identity orientation=    -20.06700574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01913231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79729556     iterations=     9 aa     0.659500       -0.701954       -0.313808    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32159369     iterations=     8 aa      1.37089        -1.05199         1.72546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38212129     iterations=     7 aa      1.68632       -0.199679        0.346387    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01913231     iterations=    20 aa    -0.897537       -0.644184E-01     1.32463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79729556     iterations=    14 aa    -0.113008         2.35827       -0.943270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27150452     iterations=    15 aa    -0.710564         1.21812       -0.257166    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01913231     iterations=    11 aa      2.31092         1.14402         1.01002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33828342     iterations=     9 aa     -2.05310        0.900801       -0.639179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48767454     iterations=    11 aa    -0.658289         2.00947         2.57510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37856741     iterations=     7 aa      2.73102       -0.972603        0.918959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33828342     iterations=     9 aa     -1.31767         2.11728        -1.21503    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01913231     iterations=    14 aa    -0.733549        -2.54046        -1.09360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48767454     iterations=    16 aa    -0.159260        -2.20167         1.73576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32230083     iterations=    13 aa    -0.918390        0.616759        -1.81830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48767454     iterations=    12 aa      1.25725       -0.793620        -1.25246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44050749     iterations=     8 aa     0.734653        -1.41388        0.306980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44050749     iterations=    17 aa    -0.145803        -1.60871       -0.580209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33828342     iterations=    10 aa     0.913166        0.358009        0.401282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79729556     iterations=    15 aa      1.48318         2.29199        -1.41554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72867149     iterations=    11 aa     -2.01924        -1.14766       -0.344646    
guidesymopt> BEST orientation guidesym value     -21.01913231     for aa      2.310918850         1.144020618         1.010015690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6295251     RMS=    0.5795335190E-02
guidesymcheck> mean and sd:         0.4674150154        0.4458459969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.8557953527        2.8557953527       -3.4944304324
guidesymcheck> mean and sd:         0.4335050307        0.3093022514 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35660 E=    -119.374404529554     steps=  107 RMS= 0.57811E-02 Markov E=    -119.629525056475     t=     2165.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35661 E=    -118.825291584398     steps=   86 RMS= 0.69935E-02 Markov E=    -119.629525056475     t=     2165.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35662 E=    -120.060906198998     steps=  161 RMS= 0.79581E-02 Markov E=    -119.629525056475     t=     2165.9
guidesymopt> initial guidesym value for identity orientation=    -20.31942800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12802485    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.11650562     iterations=    18 aa    -0.401673         2.27601       -0.871850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79236408     iterations=     8 aa      1.89025         1.10450       -0.442686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86942763     iterations=    18 aa     -1.01624        0.924318         2.76894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52232654     iterations=    10 aa     -2.35291         1.93183       -0.255961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37512220     iterations=     9 aa    -0.377622        0.385833        0.715782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50369495     iterations=     6 aa      1.40629         1.20464         1.43119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61869759     iterations=     8 aa     0.923292        0.687496       -0.204081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11650562     iterations=     9 aa     0.892451       -0.405538        0.328049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66965229     iterations=     8 aa    -0.309722         2.51014        0.815240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27313782     iterations=    14 aa     0.857618E-01   -0.680651        0.692953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11650562     iterations=     8 aa     0.151247         2.41068        -1.09742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62326293     iterations=    11 aa      1.12073        -1.18822         1.44705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46741719     iterations=    17 aa     -1.70746         1.69297       -0.968127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62326293     iterations=     6 aa      1.85330        0.667126        -1.53937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72175617     iterations=    14 aa     -1.70176        0.744413         1.41154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71650909     iterations=    24 aa     -1.10861         1.33039        -1.60350    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12802485     iterations=    16 aa      2.26963         1.56763        0.975483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79236408     iterations=     8 aa    -0.502511         2.27879        0.961071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52782512     iterations=    12 aa      3.00723       -0.713095       -0.299640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37512220     iterations=     8 aa    -0.559798        -2.62119       -0.420122    
guidesymopt> BEST orientation guidesym value     -21.12802485     for aa      2.269633068         1.567627198        0.9754830577     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0609062     RMS=    0.7958086924E-02
guidesymcheck> mean and sd:         0.4955547384        0.4942177324 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.7727634227        2.7727634227       -3.6695231118
guidesymcheck> mean and sd:         0.5006616440        0.5105646769 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        2.4672919743        5.2400553970       -3.6695231118
      48        2.7196179428        4.6339515380       -3.3215387571
guidesymcheck> suggest replacing atom       48 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35663 E=     -119.8643880973 steps=   49 RMS= 0.60679E-02                               t=     2166.0
guidesymcheck> suggest replacing atom       61 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35664 E=     -119.2322909920 steps=   85 RMS= 0.72396E-02                               t=     2166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35665 E=    -118.589125891231     steps=   87 RMS= 0.75614E-02 Markov E=    -120.060906198998     t=     2166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35666 E=    -119.234576331267     steps=  113 RMS= 0.69283E-02 Markov E=    -120.060906198998     t=     2166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35667 E=    -119.965396087088     steps=  152 RMS= 0.73445E-02 Markov E=    -120.060906198998     t=     2166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35668 E=    -120.385987057572     steps=   98 RMS= 0.78745E-02 Markov E=    -120.060906198998     t=     2166.3
guidesymopt> initial guidesym value for identity orientation=    -20.34715870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73887171    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71802518     iterations=     5 aa      1.12374         2.16223        0.670008    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92640397     iterations=    12 aa     -2.02265        0.808923        0.262073    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99027498     iterations=    10 aa     -1.07234       -0.362678         1.77974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56745301     iterations=     8 aa      1.53957       -0.546123       -0.170711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57775096     iterations=    19 aa    -0.900855        -1.55231        -1.25918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56727657     iterations=    12 aa    -0.160908       -0.181458        -2.92768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66729350     iterations=     7 aa      1.36331        0.199035         1.93512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94968994     iterations=     9 aa     -2.44000        0.613634        -1.06408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52527099     iterations=     6 aa     -1.92178        -1.87672        0.443785E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62039915     iterations=    14 aa      1.58514        -1.88016         1.20723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97703184     iterations=    18 aa    -0.864540       -0.270278         1.80539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73887171     iterations=    12 aa     -2.04336       -0.753258        0.776185E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81462185     iterations=     9 aa     0.745510        -1.63062        -2.04531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81462185     iterations=    10 aa      1.33221       -0.630854       -0.978180    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99027498     iterations=    11 aa     -1.07182       -0.386552         1.81508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66668044     iterations=     8 aa      1.10998        -1.36190         1.98901    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99027498     iterations=    27 aa      2.28680        0.183933        0.810048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68632552     iterations=     9 aa    -0.981816        0.780325E-01    -1.00092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56745301     iterations=     9 aa     -1.49848       -0.479876        0.858489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33665926     iterations=     8 aa     0.511179E-01     2.03567        -1.50451    
guidesymopt> BEST orientation guidesym value     -20.99027498     for aa     -1.072341442       -0.3626777627         1.779742549     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3859871     RMS=    0.7874513323E-02
guidesymcheck> mean and sd:         0.4965886083        0.3970729452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.1900130672        2.1900130672       -2.7074372876
guidesymcheck> mean and sd:         0.4794447411        0.3477781746 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35669 E=    -119.292741910570     steps=  123 RMS= 0.73009E-02 Markov E=    -120.385987057572     t=     2166.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35670 E=    -118.482167579608     steps=  145 RMS= 0.75338E-02 Markov E=    -120.385987057572     t=     2166.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35671 E=    -118.548048139917     steps=  102 RMS= 0.73805E-02 Markov E=    -120.385987057572     t=     2166.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35672 E=    -119.835262754059     steps=  150 RMS= 0.59138E-02 Markov E=    -120.385987057572     t=     2166.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35673 E=    -120.288129247021     steps=   65 RMS= 0.55962E-02 Markov E=    -120.385987057572     t=     2166.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35674 E=    -119.141687094448     steps=   72 RMS= 0.60050E-02 Markov E=    -120.385987057572     t=     2166.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35675 E=    -118.595069201403     steps=   74 RMS= 0.73731E-02 Markov E=    -120.385987057572     t=     2166.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35676 E=    -119.713289195880     steps=  106 RMS= 0.42064E-02 Markov E=    -120.385987057572     t=     2166.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35677 E=    -119.846709340679     steps=   71 RMS= 0.64193E-02 Markov E=    -120.385987057572     t=     2166.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35678 E=    -119.983322970233     steps=   66 RMS= 0.66636E-02 Markov E=    -120.385987057572     t=     2166.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35679 E=    -119.461148435923     steps=  168 RMS= 0.71309E-02 Markov E=    -120.385987057572     t=     2167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35680 E=    -120.390749163112     steps=   67 RMS= 0.66394E-02 Markov E=    -120.385987057572     t=     2167.1
guidesymopt> initial guidesym value for identity orientation=    -20.39511790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78499871    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78499871     iterations=    19 aa     -1.49503         2.02567        -1.29757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31158696     iterations=    13 aa     -1.39709        0.848090       -0.601198E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29650654     iterations=    11 aa     0.334039        0.530280         2.45267    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78499871     iterations=     8 aa     0.999071        0.984636E-01   -0.383723    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81506153     iterations=    17 aa     -1.96586         1.15131        0.422640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62097078     iterations=     9 aa     -1.33798        -1.05699         1.37892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39760008     iterations=    14 aa     0.814736E-01   -0.683963        0.757176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58454917     iterations=     9 aa      2.37346       -0.442365         1.72787    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09808448     iterations=     9 aa    -0.206588E-01    -2.30279       -0.746184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85340572     iterations=    11 aa    -0.459688        -2.06247         1.64679    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09808448     iterations=    15 aa     0.570051         1.03946        -2.14013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75938549     iterations=     8 aa     -1.81231       -0.919908        0.749347E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80957752     iterations=     6 aa    -0.506392         1.06310        -2.80963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96766500     iterations=     9 aa    -0.902721         2.04671       -0.612610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99587460     iterations=    19 aa     0.956604        0.102061        -1.32766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89089136     iterations=    10 aa    -0.437570        0.966883        -1.31851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69756098     iterations=     9 aa    -0.673304        -1.31520       -0.552683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78499871     iterations=    10 aa     -2.01963       -0.721987        0.414079E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99587460     iterations=    17 aa     0.400024        0.804352        0.538221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95507200     iterations=     9 aa      1.90027        -1.41398       -0.322480E-02
guidesymopt> BEST orientation guidesym value     -21.09808448     for aa     0.5700506639         1.039459738        -2.140125140     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3907492     RMS=    0.6639413400E-02
guidesymcheck> mean and sd:         0.4652555868        0.4543627745 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.8863465217        1.8863465217       -3.5175178602
      51        3.0516388968        3.0516388968       -2.7345335810
guidesymcheck> suggest replacing atom       51 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35681 E=     -119.7073380484 steps=   34 RMS= 0.77963E-02                               t=     2167.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35682 E=     -118.4552325326 steps=   68 RMS= 0.75560E-02                               t=     2167.2
guidesymcheck> mean and sd:         0.4303991198        0.3267045117 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4111373183        1.7367167718       -3.4471978310
      14        1.5988598909        2.5752767831       -3.4358004520
guidesymcheck> suggest replacing atom       14 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35683 E=     -120.3915828189 steps=   51 RMS= 0.58799E-02                               t=     2167.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35684 E=     -120.0416471554 steps=   58 RMS= 0.74493E-02                               t=     2167.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35685 E=    -119.618389350451     steps=  108 RMS= 0.46735E-02 Markov E=    -120.390749163112     t=     2167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35686 E=    -120.184945537221     steps=   53 RMS= 0.56430E-02 Markov E=    -120.390749163112     t=     2167.3
guidesymopt> initial guidesym value for identity orientation=    -20.24125541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76923802    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31298572     iterations=    15 aa     0.724172        0.234646        -1.92446    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91478004     iterations=    14 aa      2.33584       -0.300305        0.816365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86821134     iterations=     9 aa     0.921622       -0.353524        0.453035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76923802     iterations=     7 aa     0.729542        0.710959        0.898661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86821134     iterations=     9 aa     0.988110        0.843762         2.36593    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91478004     iterations=     9 aa     0.753323        0.977013        -2.40972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88746422     iterations=    11 aa     -1.08474       -0.427863         1.85784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66374174     iterations=    15 aa     -2.26673        -1.05007         1.60145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86821134     iterations=     9 aa      1.06233        0.189007         1.43942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43722089     iterations=     6 aa      1.58110        0.534104        0.814543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62019393     iterations=    12 aa      1.97025       -0.409113         2.26216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88944530     iterations=     7 aa     -1.24805        -1.87314        0.159279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66374174     iterations=    10 aa    -0.969007        -1.14565        -2.22410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88944530     iterations=     9 aa     0.376654        0.827451        0.574564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38007163     iterations=    14 aa    -0.793215         1.37492         1.61863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76923802     iterations=    11 aa     -1.56135        -1.57775        0.577322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88746422     iterations=    24 aa    -0.810604        0.560776        0.830250E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57693180     iterations=    15 aa     -1.43835         2.38798         1.41057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88746422     iterations=    15 aa    -0.229154         1.04033        -1.28373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49130573     iterations=    18 aa      1.22643         1.30883         1.02947    
guidesymopt> BEST orientation guidesym value     -20.91478004     for aa     0.7533225559        0.9770133780        -2.409724809     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1849455     RMS=    0.5643012560E-02
guidesymcheck> mean and sd:         0.4728700079        0.4431673743 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        2.1012755681        2.1012755681       -3.5438515104
      51        2.6259458224        2.6259458224       -3.0958374668
guidesymcheck> suggest replacing atom       51 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35687 E=     -119.7081309911 steps=   60 RMS= 0.69874E-02                               t=     2167.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35688 E=     -118.7632438574 steps=   90 RMS= 0.60023E-02                               t=     2167.4
guidesymcheck> mean and sd:         0.4300993691        0.3159117435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35689 E=    -119.002862924231     steps=  117 RMS= 0.56339E-02 Markov E=    -120.184945537221     t=     2167.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35690 E=    -120.066069694989     steps=   68 RMS= 0.73668E-02 Markov E=    -120.184945537221     t=     2167.5
guidesymopt> initial guidesym value for identity orientation=    -20.42287400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88292711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71450970     iterations=    22 aa    -0.122202       -0.153999        -1.40441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58836103     iterations=    12 aa    -0.792530        -1.75013       -0.515976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58836103     iterations=    17 aa     -1.30888        -1.50415       -0.897679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57137882     iterations=    10 aa    -0.963822        -2.59304        0.330808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84976677     iterations=    10 aa     -1.72179        0.367004       -0.513087    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05417448     iterations=    12 aa      2.26254       -0.483525        0.772139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67000466     iterations=     9 aa     0.437786        -1.44641        0.104917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91432293     iterations=    13 aa     0.287634E-01    -1.07560         1.21811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74843633     iterations=    17 aa      1.68224         1.76653        0.439639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75456427     iterations=    16 aa     0.462504        -1.07265         1.12430    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05417448     iterations=    11 aa      2.35225       -0.194637        0.897654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59990106     iterations=    10 aa     -1.30232         2.53206       -0.923974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50732601     iterations=     9 aa    -0.674837       -0.419073        -2.68870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84976677     iterations=    23 aa      1.41189       -0.178804       -0.440211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74843633     iterations=     7 aa      2.28139        0.719453       -0.267943E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05835109     iterations=     9 aa     -1.07946       -0.350669         1.85806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58002322     iterations=     9 aa     0.128079         1.12444        0.372301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70465814     iterations=     9 aa     0.454281        -1.87278        -1.64246    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05835109     iterations=    13 aa     -1.07957       -0.374169         1.89252    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09258341     iterations=    16 aa      1.06886        0.205494         1.44187    
guidesymopt> BEST orientation guidesym value     -21.09258341     for aa      1.068863678        0.2054943191         1.441868359     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0660697     RMS=    0.7366779730E-02
guidesymcheck> mean and sd:         0.4810569682        0.3955160156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9717886138        1.9717886138       -3.6718696367
guidesymcheck> mean and sd:         0.4744292138        0.3855099811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0322154758        2.1373794538       -2.8203992234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35691 E=    -118.836791050060     steps=   80 RMS= 0.76759E-02 Markov E=    -120.066069694989     t=     2167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35692 E=    -119.634958897076     steps=   78 RMS= 0.71182E-02 Markov E=    -120.066069694989     t=     2167.7
guidesymopt> initial guidesym value for identity orientation=    -20.15933946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80306130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46937515     iterations=     9 aa    -0.904119       -0.880275E-01    0.563462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67366393     iterations=    11 aa     0.656437        -2.11122        0.824713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63195891     iterations=    10 aa     -1.77300        0.632602E-01   -0.247753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31817846     iterations=     9 aa     -2.49956        -1.14616       -0.739681E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23383415     iterations=    13 aa     0.674223        -1.88596         1.76116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79836072     iterations=     8 aa      2.30665        0.289687        0.883495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23383415     iterations=     9 aa     -1.03125         1.72084         2.11683    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06603979     iterations=     9 aa     -1.96584        0.956133        0.161843    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06603979     iterations=    10 aa    -0.393194        -1.19870        -2.32947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79836072     iterations=     5 aa     -1.07949       -0.368229         1.83948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80306130     iterations=     7 aa    -0.876776       -0.106253         1.50710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68867025     iterations=     6 aa    -0.938975        0.692138        -2.69595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23216855     iterations=    12 aa     0.391420E-01    -1.45297       -0.174723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80306130     iterations=    13 aa    -0.127160        -2.53550       -0.862802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68867025     iterations=     9 aa    -0.893428       -0.464727E-01    -1.45201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31124366     iterations=    10 aa      1.98121        -1.43428        -2.03398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31114358     iterations=     9 aa     -1.05146        -1.58269         1.81838    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06603979     iterations=     8 aa     0.868206       -0.417553        0.271128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39598835     iterations=    15 aa    -0.612717         1.79391        -2.03666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36738471     iterations=    11 aa      2.19702       -0.106687        -2.02950    
guidesymopt> BEST orientation guidesym value     -21.06603979     for aa     0.8682063448       -0.4175529225        0.2711283331     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6349589     RMS=    0.7118245756E-02
guidesymcheck> mean and sd:         0.4738829665        0.4529115951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.6876428305        2.6876428305       -3.5761629191
guidesymcheck> mean and sd:         0.4580083582        0.4056062415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9397124970        2.3900498677       -2.6821499703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35693 E=    -119.845404809292     steps=   65 RMS= 0.68484E-02 Markov E=    -119.634958897076     t=     2167.7
guidesymopt> initial guidesym value for identity orientation=    -20.17412721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43673415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50818641     iterations=    10 aa      1.12702        0.837831        0.834672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41533944     iterations=     8 aa     0.332202        -1.13676         2.70584    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64493858     iterations=    11 aa     0.370349         2.40614        0.527812    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23838592     iterations=    16 aa     0.985806        -2.81202        0.994344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41533944     iterations=     9 aa      2.35400       -0.393403       -0.545278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50818641     iterations=    11 aa     0.917052         1.15320         1.25966    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81433455     iterations=    19 aa    -0.461045E-01    -2.14519        0.862339    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81433455     iterations=     9 aa     0.562414        0.967428        0.353887    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93607403     iterations=    22 aa     -2.26101       -0.789750         1.02634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32079311     iterations=    17 aa     -1.64689       -0.593358        -1.69985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64493858     iterations=     8 aa     0.433907       -0.872433         2.20616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36984559     iterations=     9 aa     -1.36685       -0.805878         1.33755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49639748     iterations=     9 aa    -0.962445E-01    0.136102        -1.65868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81433455     iterations=    19 aa     0.762402        0.810224       -0.546181E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37834787     iterations=    11 aa    -0.709900        -2.07073       -0.202813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72782828     iterations=    15 aa      2.13359       -0.490486        0.510992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30288181     iterations=    14 aa      1.59862         1.29253        -1.21128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72782828     iterations=     8 aa      1.03613        -1.92054       -0.470432    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93607403     iterations=    11 aa     0.933506        0.980016         2.56728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43673415     iterations=     8 aa    -0.487628        -2.44313         1.05589    
guidesymopt> BEST orientation guidesym value     -20.93607403     for aa     0.9335061363        0.9800159970         2.567278982     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8454048     RMS=    0.6848429707E-02
guidesymcheck> mean and sd:         0.4911776239        0.4919210188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.9825354124        2.9825354124       -3.6299784094
guidesymcheck> mean and sd:         0.4371489851        0.3809779047 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.7765518427        2.9673620939       -3.7527947027
      51        1.8520174424        2.2262013642       -2.5120861973
guidesymcheck> suggest replacing atom       51 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35694 E=     -119.5997818583 steps=   65 RMS= 0.70976E-02                               t=     2167.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35695 E=     -119.3419467074 steps=  140 RMS= 0.70247E-02                               t=     2167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35696 E=    -119.596064008568     steps=   68 RMS= 0.76923E-02 Markov E=    -119.845404809292     t=     2167.9
guidesymopt> initial guidesym value for identity orientation=    -20.06567045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01879362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19307929     iterations=     8 aa    -0.836153        0.545031         1.68891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35492990     iterations=    10 aa     0.382843        -1.60420         1.39434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28835831     iterations=    11 aa     -1.40018        0.790281       -0.300977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33411603     iterations=    11 aa     0.650731        0.587677        -2.33017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71846530     iterations=    10 aa    -0.651505       -0.621082        0.261759E-03
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68428981     iterations=    16 aa     0.986084       -0.270645        -1.72566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16947388     iterations=     8 aa    -0.315100        0.414295        -2.92494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69260955     iterations=    15 aa     -2.47147        0.653649        -1.06949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73333094     iterations=    11 aa     -1.13127        0.538324E-01    -1.66598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93184894     iterations=    13 aa    -0.215756        -2.49053       -0.963884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73333094     iterations=    10 aa      1.80557         1.20239       -0.327532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38714551     iterations=     5 aa      1.01053        0.128619         2.35014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30983670     iterations=     8 aa     0.577224        -2.36126        -1.41766    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01879362     iterations=    10 aa      1.16785        0.668739         2.25957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33411603     iterations=     8 aa     0.728977        0.549493        -2.49401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48676567     iterations=    14 aa     -1.67411       -0.518933        0.349628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71846530     iterations=    13 aa      1.33224         1.81106        0.189344    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30701048     iterations=     9 aa     -1.74855        0.524541         1.59196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69260955     iterations=     6 aa     -2.44557        0.539227E-01   -0.878446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93184894     iterations=    15 aa     -2.06972        -2.09254        -1.34733    
guidesymopt> BEST orientation guidesym value     -21.01879362     for aa      1.167848859        0.6687393815         2.259569438     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5960640     RMS=    0.7692269008E-02
guidesymcheck> mean and sd:         0.4390262722        0.3156849986 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.3961413724        1.3961413724       -3.1505552180
      54        1.4286889760        1.4286889760       -3.4365919369
guidesymcheck> suggest replacing atom       54 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35697 E=     -119.1557256872 steps=  102 RMS= 0.60106E-02                               t=     2168.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35698 E=     -120.0113699282 steps=  170 RMS= 0.49207E-02                               t=     2168.1
guidesymcheck> mean and sd:         0.4269980401        0.2740013602 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.5960640     to     -120.0113699    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35699 E=    -119.594500158794     steps=  110 RMS= 0.68103E-02 Markov E=    -120.011369928189     t=     2168.2
guidesymopt> initial guidesym value for identity orientation=    -20.08737910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78083053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23009930     iterations=     9 aa     -2.15702       -0.103318E-01     2.16947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15414981     iterations=     8 aa     0.536145        -1.20447        0.876213    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80474577     iterations=     5 aa      1.57164         1.50811       -0.541678E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78005115     iterations=    11 aa     -3.38891       -0.880890        -1.26204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36506437     iterations=     6 aa    -0.319774        0.538897        -3.02660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26008386     iterations=    11 aa     0.873180        0.999110        0.908411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58067553     iterations=    10 aa     -2.33510         1.09359        -1.07201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58067553     iterations=    12 aa     -1.21436        -1.95916        0.325481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62052697     iterations=    11 aa    -0.397080        0.912990       -0.135974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58059644     iterations=    13 aa     0.387591       -0.845059E-01    0.911847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58059644     iterations=     9 aa     0.554967         2.86803       -0.500818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25661664     iterations=    11 aa     0.667261         1.75770         2.06327    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80474577     iterations=     9 aa     -2.62424         1.46643         1.52410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62052697     iterations=     6 aa    -0.977089        0.430527         1.22333    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68466883     iterations=    16 aa      1.27484       -0.325847        -1.99188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11632053     iterations=    12 aa     0.776875         1.44240        0.253897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78005115     iterations=     9 aa      1.66811         2.24609         1.34243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78005115     iterations=    11 aa     0.504447         1.13165        -2.54021    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80474577     iterations=    14 aa     0.109295E-01    -1.05852         1.40695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78005115     iterations=    11 aa      1.93618        -1.14014        0.670959E-01
guidesymopt> BEST orientation guidesym value     -20.80474577     for aa     0.1092950370E-01    -1.058517288         1.406952648     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0113699     RMS=    0.6810268282E-02
guidesymcheck> mean and sd:         0.4459174240        0.2736752789 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439669140        0.2745122870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4509851695        1.9813315208       -3.6526455969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35700 E=    -119.376420424251     steps=  119 RMS= 0.78897E-02 Markov E=    -120.011369928189     t=     2168.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35701 E=    -120.003636818429     steps=   93 RMS= 0.75486E-02 Markov E=    -120.011369928189     t=     2168.3
guidesymopt> initial guidesym value for identity orientation=    -20.12226662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87583423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89045411     iterations=    12 aa    -0.337417       -0.918005        0.714467    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89045411     iterations=     9 aa     -1.09946        0.151206        -1.76561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77832224     iterations=    12 aa     0.943248E-01    -2.40223       -0.947031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24554141     iterations=     7 aa     0.181695E-01    -1.57924       -0.662552E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77832224     iterations=    14 aa      1.93123         1.84779         1.31363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21477346     iterations=     4 aa      1.84268        -1.13606        -2.06653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69468473     iterations=    10 aa     -2.77106        0.455262        0.256182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21441232     iterations=     9 aa    -0.871352         1.32136         1.21956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77832224     iterations=    14 aa      2.21940       -0.414935        0.479805    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03506277     iterations=    16 aa      2.71733         1.46159        -1.57679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87583423     iterations=    12 aa     -1.24854        0.393318        -1.87485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40847613     iterations=    12 aa     0.417748        0.625346         1.02537    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77832224     iterations=    10 aa      2.21493       -0.430731        0.472092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87583423     iterations=    15 aa     -1.24024        0.642001        -2.16128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10997580     iterations=    18 aa    -0.543393E-01    0.228130        -1.03000    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03506277     iterations=    15 aa    -0.779880        -1.15410        -2.54105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77832224     iterations=    12 aa    -0.996478       -0.578934E-01     1.25861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35435492     iterations=     8 aa      1.14250         1.15174         1.42046    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89045411     iterations=     9 aa     0.233703         2.26710        0.701900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34682222     iterations=     9 aa     -1.69468        0.716375         1.31270    
guidesymopt> BEST orientation guidesym value     -21.03506277     for aa    -0.7798803501        -1.154102481        -2.541051262     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0036368     RMS=    0.7548556939E-02
guidesymcheck> mean and sd:         0.4022447892        0.2660089240 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4292485750        0.3279036111 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.4392874164        2.0689338074       -3.7614095518
      58        1.5251845094        2.1768857487       -3.2623398401
guidesymcheck> suggest replacing atom       58 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35702 E=     -119.5677087262 steps=  161 RMS= 0.75648E-02                               t=     2168.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35703 E=     -119.4493747179 steps=  117 RMS= 0.73061E-02                               t=     2168.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35704 E=    -119.462065529369     steps=   99 RMS= 0.54184E-02 Markov E=    -120.003636818429     t=     2168.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35705 E=    -119.101113857266     steps=   84 RMS= 0.76596E-02 Markov E=    -120.003636818429     t=     2168.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35706 E=    -119.744785691754     steps=  122 RMS= 0.67973E-02 Markov E=    -120.003636818429     t=     2168.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35707 E=    -119.002986299140     steps=  121 RMS= 0.56490E-02 Markov E=    -120.003636818429     t=     2168.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35708 E=    -119.270253084411     steps=  110 RMS= 0.69503E-02 Markov E=    -120.003636818429     t=     2168.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35709 E=    -119.206160213953     steps=  150 RMS= 0.76219E-02 Markov E=    -120.003636818429     t=     2168.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35710 E=    -118.687992462890     steps=  125 RMS= 0.74803E-02 Markov E=    -120.003636818429     t=     2169.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35711 E=    -118.784651803833     steps=  113 RMS= 0.72111E-02 Markov E=    -120.003636818429     t=     2169.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35712 E=    -119.570761211213     steps=   73 RMS= 0.64510E-02 Markov E=    -120.003636818429     t=     2169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35713 E=    -119.023081984583     steps=   93 RMS= 0.77681E-02 Markov E=    -120.003636818429     t=     2169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35714 E=    -119.019326560590     steps=   67 RMS= 0.79510E-02 Markov E=    -120.003636818429     t=     2169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35715 E=    -119.199452850540     steps=   93 RMS= 0.59914E-02 Markov E=    -120.003636818429     t=     2169.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35716 E=    -118.894598749370     steps=   96 RMS= 0.49786E-02 Markov E=    -120.003636818429     t=     2169.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35717 E=    -120.010196754064     steps=   80 RMS= 0.59906E-02 Markov E=    -120.003636818429     t=     2169.3
guidesymopt> initial guidesym value for identity orientation=    -20.14128407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93987441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75661773     iterations=    14 aa      2.31277        0.187335        0.771942    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93987441     iterations=    12 aa     -1.68050         2.01534         1.62529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58540008     iterations=    26 aa    -0.626270E-01    -2.48993        0.735757    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93987441     iterations=    10 aa     0.489309        -1.29597         2.06901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22628665     iterations=    10 aa      1.82511       -0.621267         1.77149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87894801     iterations=    12 aa     -1.08932        0.923861        -2.72447    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93987441     iterations=    14 aa      1.94718        -1.68616        -1.58791    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04347031     iterations=     8 aa    -0.784694        -1.14963        -2.56195    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79173607     iterations=    18 aa      1.26944       -0.263281        -1.86692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58540008     iterations=    10 aa    -0.610610        -2.34496        0.536492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87894801     iterations=    10 aa      2.36558       -0.227523       -0.995349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33337889     iterations=     8 aa     -1.06261         1.30587        0.594623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38052186     iterations=    13 aa     -1.23562        -1.42050         1.33827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38052186     iterations=    17 aa    -0.346288         2.11393        -1.86545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75661773     iterations=    17 aa     -1.01952       -0.119460         1.38297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54245946     iterations=     9 aa    -0.232960         1.07927         2.03120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58540008     iterations=    10 aa     -2.35393       -0.538991       -0.504399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66747477     iterations=     7 aa    -0.703721        0.723067        0.547721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33337889     iterations=    10 aa     -2.00508        0.140727         1.73814    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04347031     iterations=     8 aa      1.10904        0.584522         2.17879    
guidesymopt> BEST orientation guidesym value     -21.04347031     for aa    -0.7846937647        -1.149631373        -2.561948888     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0101968     RMS=    0.5990564671E-02
guidesymcheck> mean and sd:         0.3967519425        0.2739160449 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.3356193712        1.3356193712       -2.9401184247
guidesymcheck> mean and sd:         0.4249366780        0.3450288008 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5641231665        2.0825575357       -3.7529041341
      58        1.6292836991        2.4160915353       -3.2730356409
guidesymcheck> suggest replacing atom       58 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35718 E=     -119.1035188665 steps=  128 RMS= 0.67072E-02                               t=     2169.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35719 E=     -119.1808366149 steps=   74 RMS= 0.63589E-02                               t=     2169.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35720 E=    -119.412282540702     steps=  134 RMS= 0.51492E-02 Markov E=    -120.010196754064     t=     2169.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35721 E=    -120.095836413298     steps=   69 RMS= 0.71070E-02 Markov E=    -120.010196754064     t=     2169.6
guidesymopt> initial guidesym value for identity orientation=    -20.18576956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74403115    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91707644     iterations=    17 aa     0.615346E-01    -1.08575        -1.42927    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91707644     iterations=    12 aa     -1.10556        -1.08124        -2.86962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30940966     iterations=    11 aa     -1.47241       -0.733769        0.724459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71278847     iterations=     8 aa     -1.01384       -0.631561         2.17032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32870611     iterations=     8 aa     -1.01790        -1.29070        -1.12627    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91707644     iterations=    14 aa    -0.119351        -1.13162        -1.71708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76130614     iterations=    19 aa     0.225559        -1.28006         1.82380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59669052     iterations=    12 aa     -1.09934        0.299636        0.249884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01689304     iterations=    10 aa     -1.48978         2.06388        -1.11444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45099578     iterations=    18 aa     -2.09033       -0.886229       -0.892502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59669052     iterations=    10 aa     0.531860         1.53720        -2.54197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71278847     iterations=    10 aa      2.22349       -0.337444        0.539979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40314940     iterations=     6 aa     0.379007E-01     1.05288         1.57488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18553799     iterations=     8 aa     0.643980        0.242041       -0.126476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48304864     iterations=    11 aa     -1.90306         1.48884         1.60890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76130614     iterations=    17 aa      1.69001        -2.12363        -1.66121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40314940     iterations=     9 aa    -0.711624        -2.16620        0.628472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37393079     iterations=    24 aa     -2.00278        0.404979E-01    -1.01642    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91707644     iterations=    12 aa    -0.958198E-01    -1.12682        -1.68126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09178624     iterations=    13 aa      1.08725        -2.04761        -1.81592    
guidesymopt> BEST orientation guidesym value     -20.91707644     for aa    -0.9581975607E-01    -1.126819301        -1.681263177     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0958364     RMS=    0.7107010126E-02
guidesymcheck> mean and sd:         0.4141001120        0.2779515295 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439398225        0.3280034695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4794584457        2.2178667508       -3.4222901091
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35722 E=    -119.983820034723     steps=  114 RMS= 0.76970E-02 Markov E=    -120.095836413298     t=     2169.7
guidesymopt> initial guidesym value for identity orientation=    -20.37535579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47476953    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89297980     iterations=    10 aa    -0.949536        0.888274        -2.60621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52866748     iterations=     8 aa     -1.46149        0.208129        -2.23036    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26065930     iterations=    13 aa     -1.85368        0.303599        0.971656E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89297980     iterations=     9 aa     -1.50000         2.28328         1.34373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55797751     iterations=    10 aa     0.524263         2.30785        -1.51412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43262836     iterations=     8 aa     -1.73852       -0.887015        -2.06984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25261968     iterations=     9 aa      1.24510       -0.551669         1.93163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55068778     iterations=    10 aa    -0.790302        0.711886        0.618201    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95861657     iterations=    12 aa      1.05071       -0.310662E-02     1.23410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37518088     iterations=    14 aa    -0.530771        0.226100        -1.31619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76853472     iterations=    16 aa    -0.329425         1.21584         2.04547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72739781     iterations=    24 aa      1.82805        -1.92534         1.58651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30239319     iterations=     8 aa     -1.31438        -2.37636       -0.618385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45890529     iterations=    13 aa      1.47765         1.26534        -1.28291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55012769     iterations=    19 aa    -0.213665E-01     1.39681        -2.02821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44584240     iterations=    20 aa     -2.40931        0.759484       -0.618839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51334420     iterations=    17 aa     0.265914        0.181113E-02     1.13614    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95861657     iterations=     7 aa     -2.10299        0.636456        0.438074    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95861657     iterations=    10 aa    -0.603742        -1.18179        -2.44167    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95861657     iterations=    11 aa      1.06364        0.627481E-01     1.34575    
guidesymopt> BEST orientation guidesym value     -20.95861657     for aa      1.063642478        0.6274813895E-01     1.345747414     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9838200     RMS=    0.7696988795E-02
guidesymcheck> mean and sd:         0.4574106189        0.3836217437 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.3724402999        2.3724402999       -3.6068367530
guidesymcheck> mean and sd:         0.4679358809        0.4011529328 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.9315468210        4.3039871209       -3.6068367530
      58        2.3298427364        2.8356957090       -3.4623740557
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35723 E=     -119.9706648479 steps=   77 RMS= 0.77127E-02                               t=     2169.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35724 E=     -119.1271951435 steps=   50 RMS= 0.75195E-02                               t=     2169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35725 E=    -119.394844988468     steps=   90 RMS= 0.63783E-02 Markov E=    -119.983820034723     t=     2169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35726 E=    -120.312299382822     steps=   84 RMS= 0.59869E-02 Markov E=    -119.983820034723     t=     2169.9
guidesymopt> initial guidesym value for identity orientation=    -20.09717968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54269259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47281642     iterations=    11 aa     0.122574        -1.46574        -1.67444    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63547043     iterations=    16 aa    -0.751364       -0.472467       -0.532351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53784898     iterations=    12 aa    -0.298241       -0.964708        -1.82590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09176762     iterations=     5 aa     0.834102        0.204427E-01     2.42086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13815591     iterations=     8 aa     -1.85037         1.36320        -1.01077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11480095     iterations=    14 aa     0.557091        0.496881        -2.30902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31511118     iterations=    11 aa     -1.68227        0.302488E-01    0.131677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51927925     iterations=     8 aa      1.37065        -2.60426        -1.69756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19184462     iterations=     8 aa     0.551093        0.446670        0.597624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39067959     iterations=     8 aa     0.947363         1.59826       -0.852534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12228319     iterations=    22 aa    -0.685917        -2.74300       -0.366707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28642088     iterations=    12 aa     0.306838       -0.903578         2.79910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36288097     iterations=    15 aa     -1.55169        0.248853        -2.39643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54269259     iterations=     9 aa    -0.242708E-01     1.17641        -1.69584    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63547043     iterations=    23 aa      2.38962        -1.15365        -1.19648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16768436     iterations=     8 aa     -1.12120       -0.650357        0.852375    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67600252     iterations=    23 aa     -2.29656        0.722855        -1.07726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54125293     iterations=     9 aa    -0.387767        0.967587         1.99002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40813534     iterations=    15 aa     0.260867        0.197720         2.26995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51669964     iterations=     8 aa    -0.956940       -0.491802         2.43710    
guidesymopt> BEST orientation guidesym value     -20.67600252     for aa     -2.296559547        0.7228547244        -1.077263133     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3122994     RMS=    0.5986949627E-02
guidesymcheck> mean and sd:         0.4801693959        0.3409025230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6710683213        1.6710683213       -3.8502487212
guidesymcheck> mean and sd:         0.4797584823        0.3401260981 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35727 E=    -119.705419649734     steps=   80 RMS= 0.72570E-02 Markov E=    -120.312299382822     t=     2170.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35728 E=    -120.243506783263     steps=   97 RMS= 0.79050E-02 Markov E=    -120.312299382822     t=     2170.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.94041516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13371859    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12913073     iterations=    15 aa     0.877695        -1.17885        0.825002    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39298189     iterations=    16 aa    -0.856762       -0.514035       -0.584130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12913073     iterations=     8 aa    -0.532577         1.64691        0.258261    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39298189     iterations=    16 aa      1.24289       -0.922306         2.88184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91600430     iterations=     9 aa     -2.07529         1.26352         1.37306    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39298189     iterations=    11 aa      2.18942        0.513887       -0.708045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04729980     iterations=    10 aa    -0.516738         1.07294       -0.376828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07359573     iterations=     6 aa     0.182347       -0.163304E-01    0.480896E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01698094     iterations=     8 aa      1.44544       -0.266867       -0.432477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93897080     iterations=     8 aa      1.12444       -0.316650        -1.18893    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49950899     iterations=     9 aa      1.10168       -0.187307        -1.66448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94232537     iterations=     8 aa     -1.14460        0.816555       -0.468214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15805029     iterations=    10 aa    -0.164668         2.87220        0.452123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39298189     iterations=    10 aa      1.51785         1.53563       -0.782013E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99195476     iterations=     9 aa     0.615370        0.111592E-02    -1.42353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04729980     iterations=    17 aa      2.08659         1.50740         1.72736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39298189     iterations=    12 aa    -0.631250       -0.754172        0.275380E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49950899     iterations=     9 aa      1.11392       -0.461927        -2.05889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42305066     iterations=    15 aa     -2.27025        0.488165        0.425642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39298189     iterations=    18 aa     0.244176         2.22822        0.680638    
guidesymopt> BEST orientation guidesym value     -20.49950899     for aa      1.113924793       -0.4619265525        -2.058894795     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2435068     RMS=    0.7905032757E-02
guidesymcheck> mean and sd:         0.4453130562        0.3329247687 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5504302550        1.5504302550       -3.7996627422
guidesymcheck> mean and sd:         0.4783790581        0.4323326887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.9428466363        4.0856783211       -3.8117578707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35729 E=    -120.243635085375     steps=   52 RMS= 0.69977E-02 Markov E=    -120.243506783263     t=     2170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35730 E=    -119.455188032966     steps=   85 RMS= 0.69317E-02 Markov E=    -120.243635085375     t=     2170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35731 E=    -120.243012200127     steps=   89 RMS= 0.73070E-02 Markov E=    -120.243635085375     t=     2170.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35732 E=    -119.462064115014     steps=   78 RMS= 0.75610E-02 Markov E=    -120.243012200127     t=     2170.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35733 E=    -120.241735504577     steps=   62 RMS= 0.69962E-02 Markov E=    -120.243012200127     t=     2170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35734 E=    -118.981530584706     steps=  114 RMS= 0.79440E-02 Markov E=    -120.241735504577     t=     2170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35735 E=    -120.066192972555     steps=   78 RMS= 0.65764E-02 Markov E=    -120.241735504577     t=     2170.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35736 E=    -120.011482250054     steps=  128 RMS= 0.79172E-02 Markov E=    -120.241735504577     t=     2170.5
guidesymopt> initial guidesym value for identity orientation=    -20.17905773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56032927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67203467     iterations=     8 aa     -1.02853       -0.938589E-01     1.68431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41031586     iterations=    14 aa    -0.813150        -1.84744         1.70244    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67203467     iterations=    11 aa    -0.724532        0.546598        0.326033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56032927     iterations=    10 aa     -1.13235        -1.90456        0.316458    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67203467     iterations=     6 aa    -0.973420        0.107048         1.31899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12735964     iterations=    25 aa      1.45573        -1.01122         1.60515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16897622     iterations=    14 aa     -1.45673         1.53003        0.426240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33321164     iterations=     8 aa      1.12053       -0.328635E-01   -0.631645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42183406     iterations=     5 aa     -1.50180         1.90238         1.49266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38060981     iterations=     8 aa     0.430456        -2.02569       -0.559398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28298627     iterations=    12 aa      1.32690         1.58022        0.248957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42183406     iterations=    11 aa     0.796919        -1.19422         2.10225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23727505     iterations=     9 aa    -0.352789       -0.191473E-01    -1.24668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25152875     iterations=     9 aa      2.13165       -0.383329       -0.678394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31667311     iterations=    21 aa      1.39201        0.498167         1.34295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38060981     iterations=     9 aa      2.27634        0.363435         1.26549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44142957     iterations=    13 aa      2.12449        -2.15443        0.822633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42183406     iterations=     7 aa    -0.622308         2.11342         1.11573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41031586     iterations=    11 aa     -1.27635         1.26203        -1.10181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25152875     iterations=    10 aa    -0.596864       -0.941173         1.10559    
guidesymopt> BEST orientation guidesym value     -20.67203467     for aa     -1.028526525       -0.9385889583E-01     1.684308433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0114823     RMS=    0.7917235658E-02
guidesymcheck> mean and sd:         0.4978446248        0.5143026637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5086803567        3.5086803567       -3.3092152246
guidesymcheck> mean and sd:         0.4519272838        0.3497029187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5089919079        1.7763357415       -2.9898711834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35737 E=    -119.793750700479     steps=   82 RMS= 0.60836E-02 Markov E=    -120.011482250054     t=     2170.5
guidesymopt> initial guidesym value for identity orientation=    -19.97105035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21841745    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41484823     iterations=    16 aa    -0.259021       -0.907442        -2.21059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11015077     iterations=    12 aa    -0.550728       -0.605070        0.644496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30632151     iterations=    16 aa    -0.906811       -0.626014       -0.527427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11015077     iterations=    10 aa     0.338545         2.51125        0.872375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17573791     iterations=    11 aa    -0.331117        -2.21042        -2.29347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95069164     iterations=    13 aa     0.365358        -1.27786        -2.08863    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44875274     iterations=    10 aa     0.886469       -0.348043        0.618182    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44875274     iterations=     9 aa     -2.33024       -0.746872         1.05266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98647623     iterations=     6 aa      2.21303       -0.287997         1.64062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16417752     iterations=     8 aa    -0.459196        0.654359         1.91890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91885053     iterations=     9 aa     -1.66844        0.520279        -1.68427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10008811     iterations=     8 aa     -1.65310         1.24460         1.46477    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50372125     iterations=    13 aa    -0.970701E-01     1.13694         1.22602    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17569823     iterations=    17 aa     0.295785        0.476724         2.71926    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16417752     iterations=    19 aa     0.725180E-01    0.680982        0.549384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17931586     iterations=    14 aa      2.82861       -0.903497       -0.462363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17573791     iterations=    11 aa    -0.732320E-01    -2.12148        -2.17456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21841745     iterations=    11 aa     0.760857       -0.738625         2.52720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50372125     iterations=    15 aa      1.09528        0.323605        -1.23332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33367518     iterations=     7 aa     0.967598        0.126102        -1.15360    
guidesymopt> BEST orientation guidesym value     -20.50372125     for aa    -0.9707009114E-01     1.136936087         1.226016661     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7937507     RMS=    0.6083606555E-02
guidesymcheck> mean and sd:         0.4967006289        0.3562723607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5943683728        1.5943683728       -3.3039462420
guidesymcheck> mean and sd:         0.4486069678        0.2841805819 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35738 E=    -119.390021636052     steps=  135 RMS= 0.68601E-02 Markov E=    -119.793750700479     t=     2170.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35739 E=    -119.591500853889     steps=   87 RMS= 0.76962E-02 Markov E=    -119.793750700479     t=     2170.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35740 E=    -119.792825218645     steps=   53 RMS= 0.76010E-02 Markov E=    -119.793750700479     t=     2170.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35741 E=    -118.707534880502     steps=   74 RMS= 0.71326E-02 Markov E=    -119.792825218645     t=     2170.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35742 E=    -120.010207025296     steps=  158 RMS= 0.61157E-02 Markov E=    -119.792825218645     t=     2170.9
guidesymopt> initial guidesym value for identity orientation=    -19.90893750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73590434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44285324     iterations=     9 aa     0.491037        -1.52480        0.516305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35498030     iterations=    12 aa     0.240345        0.370867       -0.836807E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55248064     iterations=    14 aa      1.32144         2.49137        -1.30058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18808339     iterations=     9 aa      1.70982         2.33631       -0.502813E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38171447     iterations=    26 aa     -1.33392        0.458479E-01     1.69138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35498030     iterations=     9 aa     0.645266        -2.71516        0.434388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31982147     iterations=     9 aa      2.16388        0.333892        -1.37292    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34145082     iterations=    12 aa    -0.474894         2.47815       -0.353632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20528286     iterations=    16 aa     -1.11636       -0.433788         1.35449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09026941     iterations=    10 aa    -0.492297E-01     1.12642        -2.30779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99839069     iterations=    11 aa     -2.02060        0.269083       -0.401758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72381531     iterations=    18 aa     0.143734         1.13000         1.17029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72381531     iterations=    10 aa    -0.892101        -1.90292        0.413394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55248064     iterations=    10 aa     -1.72040         1.50285       -0.196404    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73590434     iterations=    15 aa    -0.722712       -0.545348       -0.489778    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29028145     iterations=     8 aa     0.900674         1.49346         1.66969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47722614     iterations=    12 aa     0.437292         1.88345       -0.969824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47722614     iterations=     8 aa      1.47763         1.61357        -1.59592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37613329     iterations=     9 aa     -1.82883       -0.793888E-01    -1.19754    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73590434     iterations=     5 aa     0.626849       -0.966450         2.26582    
guidesymopt> BEST orientation guidesym value     -20.73590434     for aa    -0.7227118112       -0.5453476057       -0.4897778532     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0102070     RMS=    0.6115703137E-02
guidesymcheck> mean and sd:         0.5010104662        0.4726621304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.4139327942        2.4139327942       -3.3567966275
guidesymcheck> mean and sd:         0.5462449230        0.6054439742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        4.2127553369        6.6266881311       -3.3567966275
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35743 E=    -118.935178785106     steps=   77 RMS= 0.55359E-02 Markov E=    -120.010207025296     t=     2171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35744 E=    -120.009873606897     steps=   59 RMS= 0.75372E-02 Markov E=    -120.010207025296     t=     2171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35745 E=    -119.417261398198     steps=   72 RMS= 0.72121E-02 Markov E=    -120.009873606897     t=     2171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35746 E=    -119.786688640566     steps=  112 RMS= 0.67569E-02 Markov E=    -120.009873606897     t=     2171.1
guidesymopt> initial guidesym value for identity orientation=    -19.82498632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34042356    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37194071     iterations=     9 aa     0.943983        0.106276         1.22417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19056190     iterations=     8 aa     -2.20942       -0.164678        0.840923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16903941     iterations=    19 aa      1.31773        -1.03018       -0.827596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12268409     iterations=    15 aa    -0.649950       -0.325296       -0.188780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22381494     iterations=     9 aa     -1.04060       -0.327161       -0.221427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19351239     iterations=    13 aa     0.132294         1.98759       -0.726732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02428806     iterations=     8 aa     0.596448        -1.11112        -1.12938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09309296     iterations=    23 aa      2.20250         2.06580         1.40525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23842428     iterations=     8 aa     0.278547         1.19259        -1.69072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97053863     iterations=    11 aa      2.38690       -0.392899        -1.66461    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.37194071     iterations=    10 aa     0.942019        0.874712E-01     1.18817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22381494     iterations=     8 aa    -0.409939        -1.12824         1.41557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92068078     iterations=    15 aa      1.15921       -0.145369         2.83997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09458815     iterations=     8 aa      1.12553       -0.280412       -0.792716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34042356     iterations=    27 aa      1.09131         1.98549        0.180057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09746449     iterations=    12 aa     0.910828E-01     1.71534       -0.369552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11653111     iterations=     9 aa      1.86200        0.556569        -1.84868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12507003     iterations=     9 aa     -2.39233       -0.248724        -1.08223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00658461     iterations=     8 aa     -2.35983        0.351565         1.81470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21588951     iterations=     7 aa     -2.34454         1.95806       -0.991052    
guidesymopt> BEST orientation guidesym value     -20.37194071     for aa     0.9420191937        0.8747120667E-01     1.188171121     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7866886     RMS=    0.6756877769E-02
guidesymcheck> mean and sd:         0.5206527938        0.4423129258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.5647271272        2.5647271272       -2.9314514225
guidesymcheck> mean and sd:         0.4975682603        0.3547799720 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6193731047        2.2458976580       -3.3311111470
      14        1.7420528981        2.9578729304       -3.6645769827
guidesymcheck> suggest replacing atom       14 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35747 E=     -119.0753775070 steps=   85 RMS= 0.64800E-02                               t=     2171.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35748 E=     -119.3518787831 steps=   91 RMS= 0.54917E-02                               t=     2171.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35749 E=    -119.056401377796     steps=  122 RMS= 0.64398E-02 Markov E=    -119.786688640566     t=     2171.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35750 E=    -120.087535330426     steps=  182 RMS= 0.66548E-02 Markov E=    -119.786688640566     t=     2171.4
guidesymopt> initial guidesym value for identity orientation=    -20.05094563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73283382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46717888     iterations=    13 aa      1.17356       -0.525931        -2.48725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37367624     iterations=     9 aa     0.919003        0.544480         2.75751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21207555     iterations=    12 aa    -0.293315         1.60603        -2.44019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47999221     iterations=    16 aa      1.28869        -1.67518       -0.813937E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56481300     iterations=    16 aa     -1.73798         2.17191         1.39327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56481300     iterations=     9 aa      1.72722        -2.27648        -1.42954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61272601     iterations=    13 aa      1.06055        0.289399       -0.851723    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73283382     iterations=    16 aa    -0.463780         2.31023       -0.839410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56481300     iterations=    18 aa    -0.972760       -0.123022        -1.07725    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73283382     iterations=    15 aa      1.70586         2.29186        -1.42819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09592560     iterations=    11 aa     0.655693E-02    0.444665         1.13288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56481300     iterations=    10 aa    -0.951329        0.963607        -2.69526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56481300     iterations=     9 aa      1.85262        -2.09478        -1.40133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14409864     iterations=    18 aa    -0.891259         1.87711        -1.18763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15042447     iterations=    15 aa     0.703184         1.53690       -0.292145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37094591     iterations=     4 aa      1.78891        -1.61678        -1.38758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96637744     iterations=     8 aa      1.08100         2.74517        0.772789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25167066     iterations=    13 aa    -0.426398        -1.43844        -1.18150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11840484     iterations=     8 aa      1.94232        0.842525        -1.66283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32769123     iterations=     9 aa     -1.48717       -0.480009        0.623367    
guidesymopt> BEST orientation guidesym value     -20.73283382     for aa     -2.278018743        0.8705925117E-01    0.5898299406     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0875353     RMS=    0.6654823485E-02
guidesymcheck> mean and sd:         0.5143917352        0.4345809091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.2118381189        2.2118381189       -3.7604993211
guidesymcheck> mean and sd:         0.4946118488        0.3916345525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35751 E=    -119.214167164104     steps=   67 RMS= 0.45077E-02 Markov E=    -120.087535330426     t=     2171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35752 E=    -119.560131020176     steps=  109 RMS= 0.67970E-02 Markov E=    -120.087535330426     t=     2171.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35753 E=    -119.913526332279     steps=   63 RMS= 0.73397E-02 Markov E=    -120.087535330426     t=     2171.6
guidesymopt> initial guidesym value for identity orientation=    -20.12040374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75692389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20105487     iterations=    17 aa    -0.687964        -1.18078       -0.348486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45202120     iterations=    12 aa     0.473652        -1.85524        -1.99834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45528784     iterations=    13 aa      2.36502       -0.842371        0.463827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05763807     iterations=    16 aa      1.91179         2.17227       -0.726446E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49175630     iterations=     8 aa    -0.290387         1.04243       -0.832804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45202120     iterations=    11 aa     -1.20858        -1.35216         1.26033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35626746     iterations=    10 aa      1.75938         1.04238        0.594543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36231071     iterations=     8 aa     -1.36733       -0.285088         2.54521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16956137     iterations=     7 aa     -2.40520        0.577169        -1.65006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43096420     iterations=     6 aa     -1.43156        0.340180       -0.646928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52339469     iterations=    10 aa    -0.205626E-01    -1.06343         1.47830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31065180     iterations=     8 aa     0.430712         1.25651         1.78463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60674620     iterations=    10 aa      1.04010        0.322542       -0.862441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52170375     iterations=     9 aa      2.18810       -0.523172        0.382732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96346931     iterations=     8 aa    -0.593594        0.811553E-02    -2.20297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43096420     iterations=    15 aa      1.56398       -0.917608        -1.01476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52339469     iterations=    10 aa     -1.93882         2.02519         1.45743    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75692389     iterations=    11 aa     -1.77605         1.31497       -0.559021E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31065180     iterations=     9 aa     -1.14649        -1.83050        0.972580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45528784     iterations=    17 aa    -0.255665        0.652842       -0.605159    
guidesymopt> BEST orientation guidesym value     -20.75692389     for aa     -1.776047263         1.314971233       -0.5590207471E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9135263     RMS=    0.7339715062E-02
guidesymcheck> mean and sd:         0.5225856421        0.4506089881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1761703867        2.1761703867       -3.7870019682
guidesymcheck> mean and sd:         0.4919153577        0.4035403762 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8422758605        3.0228760908       -3.7980782638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35754 E=    -119.888847763495     steps=   96 RMS= 0.73491E-02 Markov E=    -119.913526332279     t=     2171.7
guidesymopt> initial guidesym value for identity orientation=    -20.17861147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78378208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34066599     iterations=    15 aa      2.33732        0.221436       -0.372420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44372473     iterations=    23 aa     0.360310         2.42837        -2.21733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45000098     iterations=    13 aa     -1.90050         1.22414       -0.956131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42117770     iterations=     9 aa     -1.19161        0.252084       -0.464807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34066599     iterations=    23 aa      2.23233        -1.15882       -0.890447    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86747903     iterations=    11 aa     -1.61587        0.376631         1.87355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12100790     iterations=    10 aa     -1.74636        -1.37076         1.07593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20521826     iterations=     9 aa    -0.482137E-01    0.983762E-02     1.65517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24170328     iterations=     9 aa     0.567350         1.58140       -0.181938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96709185     iterations=     9 aa    -0.275463        0.535930        -1.66489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53696654     iterations=    17 aa      1.75481         1.32120       -0.107285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02547625     iterations=     9 aa     0.445052        0.153408        -1.22518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44372473     iterations=    18 aa     -1.56305        0.658790       -0.566073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53696654     iterations=    17 aa    -0.151183        -1.00798         1.25243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44372473     iterations=    21 aa      1.37636        0.651001        0.750528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20521826     iterations=     8 aa    -0.327325E-01    0.299799E-01    0.574866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44372473     iterations=    13 aa     0.736364         1.64089         1.82131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02547625     iterations=    12 aa     0.327970        0.300166       -0.421118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32021810     iterations=    13 aa     0.417747        -2.28580       -0.224089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53696654     iterations=    11 aa    -0.434191       -0.864048        0.672425    
guidesymopt> BEST orientation guidesym value     -20.78378208     for aa     -2.292148544        0.8321367953E-01    0.6224432256     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8888478     RMS=    0.7349101664E-02
guidesymcheck> mean and sd:         0.5078400518        0.4415029267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0156918175        2.0156918175       -3.7685566510
guidesymcheck> mean and sd:         0.4904523713        0.4274749186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1038822204        3.2698717750       -3.6016705396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35755 E=    -119.489429729200     steps=  116 RMS= 0.64717E-02 Markov E=    -119.888847763495     t=     2171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35756 E=    -119.912837349991     steps=   63 RMS= 0.66507E-02 Markov E=    -119.888847763495     t=     2171.8
guidesymopt> initial guidesym value for identity orientation=    -19.94544293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01681670    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10528568     iterations=     9 aa      1.41274         1.41088         1.61086    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44605842     iterations=    15 aa     -1.95997        0.848270        0.361647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27941108     iterations=    16 aa      1.26982         1.28712        0.889982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03133432     iterations=     9 aa     -1.30842        0.847312         2.45183    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44605842     iterations=    12 aa     0.675697       -0.777929       -0.258982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37397662     iterations=    12 aa    -0.665146        0.625088        0.708868E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01681670     iterations=     9 aa      1.87504        -2.39999       -0.849096E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99783662     iterations=    10 aa    -0.263334         1.49183       -0.474231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18297075     iterations=     8 aa      1.10457         1.84790        0.674823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28594607     iterations=    13 aa     0.584983        -1.04051         2.43730    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44605842     iterations=    14 aa     0.346289        -1.01544       -0.959503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01681670     iterations=    10 aa    -0.381500E-01    0.119854        -1.77049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43347089     iterations=     8 aa    -0.888119        -1.92013        0.488507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84857281     iterations=    10 aa    -0.934903        -1.92403         1.18241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28594607     iterations=    11 aa     -1.05630         2.38476         1.17362    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44605842     iterations=    16 aa      1.13274        0.692573         2.24245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83820418     iterations=     9 aa     0.261201E-01    0.574876        -2.21247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93192903     iterations=     9 aa      1.49215       -0.865892         2.18793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01681670     iterations=    14 aa    -0.420211         3.16363        0.153426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01681670     iterations=    13 aa    -0.570020E-01    0.104889        -1.39171    
guidesymopt> BEST orientation guidesym value     -20.44605842     for aa     0.6756972411       -0.7779287539       -0.2589818119     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9128373     RMS=    0.6650676358E-02
guidesymcheck> mean and sd:         0.5083199130        0.3344894418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5238400279        0.3617007996 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35757 E=    -119.497385439972     steps=  129 RMS= 0.73564E-02 Markov E=    -119.912837349991     t=     2171.9
guidesymopt> initial guidesym value for identity orientation=    -20.06200349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14766260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90687630     iterations=    14 aa     0.922978        -1.17934        0.517318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00355698     iterations=     9 aa      1.20250       -0.491355       -0.869669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85646472     iterations=    12 aa      2.50818       -0.205123        0.450741E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28294189     iterations=    17 aa    -0.942547       -0.187160        -1.03723    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28294189     iterations=     6 aa    -0.571871       -0.717218        0.263612    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47308378     iterations=    13 aa     -1.87710         1.13375        0.112259    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47308378     iterations=    16 aa    -0.532893         2.23841       -0.757836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36433231     iterations=    10 aa      2.32663        0.668004         1.16107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69681783     iterations=    11 aa      2.77430        0.291283       -0.545738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36433231     iterations=    11 aa     -2.24703        -1.75946        -1.54504    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47308378     iterations=    12 aa     0.899482       -0.342713        0.514731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28294189     iterations=    11 aa    -0.776392       -0.492863       -0.353387    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47308378     iterations=    21 aa     -2.30726       -0.265098        0.821431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99762994     iterations=    12 aa     0.700316        -1.26314         1.21454    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.47308378     iterations=    16 aa     -1.58523         1.51672       -0.135632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90687630     iterations=    13 aa    -0.891972         1.41869        0.327975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05331646     iterations=     8 aa      1.07331        -1.80135         1.81557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36433231     iterations=    11 aa      2.23010         1.26552         1.35063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67942985     iterations=     9 aa     -2.16041         1.32050       -0.912714E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97322562     iterations=     8 aa     -1.21856        0.396931         2.38328    
guidesymopt> BEST orientation guidesym value     -20.47308378     for aa     -1.585230882         1.516718179       -0.1356316244     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.4973854     RMS=    0.7356375115E-02
guidesymcheck> mean and sd:         0.4996239481        0.3532593962 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6580046818        1.6580046818       -3.6603613704
guidesymcheck> mean and sd:         0.4590479333        0.2929692901 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35758 E=    -119.915179049706     steps=  184 RMS= 0.72422E-02 Markov E=    -119.497385439972     t=     2172.1
guidesymopt> initial guidesym value for identity orientation=    -20.16015690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21771219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21771219     iterations=     9 aa    -0.682528        -2.89973        0.394990E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38765372     iterations=    18 aa     -1.00542        0.685014        -2.51081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07359673     iterations=     8 aa    -0.412915        -2.69763        -1.25495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27111074     iterations=    13 aa    -0.315371        -2.34339       -0.920963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00658259     iterations=    15 aa    -0.353125        -1.19886        -1.03605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12696137     iterations=    10 aa     -1.39975         2.07837        0.947464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06253393     iterations=     7 aa    -0.460028        0.387933        -1.11361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21771219     iterations=    13 aa    -0.319339        -2.96582        0.692447E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35900964     iterations=    10 aa     0.836488         1.89435        0.495675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24659035     iterations=    14 aa    -0.449264E-01    -1.35798         1.99097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15379507     iterations=     7 aa     -1.41384       -0.227440E-01     2.76071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28184619     iterations=    11 aa      1.57751        0.572935        0.602313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27111074     iterations=    11 aa      2.34294       -0.774057E-01    0.871670    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38765372     iterations=     8 aa    -0.462002       -0.768189        0.469231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21771219     iterations=    21 aa     0.543504E-01    0.155355        0.112093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24659035     iterations=    10 aa      1.09940         1.81805        0.770793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06547265     iterations=    11 aa     -1.59059       -0.579697        0.981604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83076708     iterations=    11 aa     -2.55135       -0.151828        0.347991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14331800     iterations=    16 aa     0.857082         2.09423        -1.58853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27111074     iterations=    10 aa      2.23777       -0.466315        0.698576    
guidesymopt> BEST orientation guidesym value     -20.38765372     for aa    -0.4620024175       -0.7681892554        0.4692307110     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9151790     RMS=    0.7242180864E-02
guidesymcheck> mean and sd:         0.5106662032        0.3592043632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6000623275        1.6000623275       -3.5953058383
guidesymcheck> mean and sd:         0.5301955545        0.3762777891 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35759 E=    -119.489509523734     steps=  120 RMS= 0.56791E-02 Markov E=    -119.915179049706     t=     2172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35760 E=    -120.007548269702     steps=   77 RMS= 0.58555E-02 Markov E=    -119.915179049706     t=     2172.3
guidesymopt> initial guidesym value for identity orientation=    -19.92925625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10275531    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34372460     iterations=    13 aa      1.65916        -1.66029        0.471251E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43675654     iterations=    16 aa      2.39119        -1.00954        -1.16396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88590204     iterations=    10 aa    -0.197051E-01    0.195196        0.887282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03327397     iterations=    16 aa    -0.128644        0.537152        -1.39193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23627342     iterations=    14 aa      1.52386        -1.22242        -1.09242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10968506     iterations=    10 aa      1.45104       -0.919193        0.912518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92165474     iterations=     9 aa    -0.509234         2.10375        -1.75764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23627342     iterations=    14 aa      1.58585        -1.09485       -0.997961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12885511     iterations=    18 aa     -2.30108        0.715966E-01    0.855805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19028343     iterations=    13 aa     0.648834         1.17551        -2.33608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92165474     iterations=    11 aa     0.522511         1.73343         2.07621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34372460     iterations=    11 aa      2.04040         2.12615         1.23408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71324837     iterations=     6 aa      2.87813        0.526491       -0.824767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09030282     iterations=     7 aa    -0.946072        0.483084        -1.61694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04136659     iterations=    10 aa     -1.09351        0.660862        0.546167E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08496894     iterations=    10 aa    -0.555928        -1.82327        0.614485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87832731     iterations=     7 aa     0.773489        0.511997         1.07153    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12885511     iterations=     8 aa     0.862074         2.30793        -1.18198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04916206     iterations=    18 aa      1.31340       -0.990840       -0.664178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30132945     iterations=     8 aa     -1.02492        -1.92340        0.376219    
guidesymopt> BEST orientation guidesym value     -20.43675654     for aa      2.391185830        -1.009536172        -1.163956641     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0075483     RMS=    0.5855451988E-02
guidesymcheck> mean and sd:         0.5308324518        0.4346442531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9603521183        1.9603521183       -3.2155108028
guidesymcheck> mean and sd:         0.4921485907        0.3803578874 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35761 E=    -119.384331653168     steps=  100 RMS= 0.67903E-02 Markov E=    -120.007548269702     t=     2172.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35762 E=    -119.906309562045     steps=  102 RMS= 0.78620E-02 Markov E=    -120.007548269702     t=     2172.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35763 E=    -119.811984640110     steps=   92 RMS= 0.70340E-02 Markov E=    -120.007548269702     t=     2172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35764 E=    -119.171194612432     steps=  169 RMS= 0.71544E-02 Markov E=    -120.007548269702     t=     2172.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35765 E=    -118.440452789357     steps=  121 RMS= 0.58397E-02 Markov E=    -120.007548269702     t=     2172.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35766 E=    -119.648069827349     steps=   64 RMS= 0.79252E-02 Markov E=    -120.007548269702     t=     2172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35767 E=    -118.440650039911     steps=  151 RMS= 0.43751E-02 Markov E=    -120.007548269702     t=     2172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35768 E=    -119.894122220783     steps=  100 RMS= 0.68905E-02 Markov E=    -120.007548269702     t=     2172.8
guidesymopt> initial guidesym value for identity orientation=    -19.70477065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47900403    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32960715     iterations=     8 aa     0.179565        0.864177        -1.95082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20689104     iterations=    23 aa     0.859067         2.22165        -1.23425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32960715     iterations=    12 aa    -0.836006       -0.133641         1.71434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13933751     iterations=     9 aa     -1.77884         1.12244        0.128057E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32960715     iterations=     9 aa     -1.17602        -2.47886        -1.01625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66903467     iterations=     8 aa     -2.91620        0.333279       -0.334368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20689104     iterations=     6 aa     -1.70305         1.22743        0.259294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97843830     iterations=    22 aa     0.395799         3.06457        0.226639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26667238     iterations=     9 aa      1.24126        -2.08803         1.35672    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.47900403     iterations=    14 aa    -0.942579       -0.468837       -0.737640    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47900403     iterations=    20 aa    -0.752690       -0.700731       -0.214389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85412904     iterations=     8 aa     -1.62936       -0.143029         2.07110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85412904     iterations=     7 aa     -2.28203        -1.01608        -1.87482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97843830     iterations=    23 aa    -0.137673        0.985861E-01    -1.55792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91513586     iterations=    12 aa     0.442316E-01    -1.92027         1.05858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13933751     iterations=     9 aa     0.995754        0.973914         2.37729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03852388     iterations=    14 aa     -2.18510        0.656400       -0.793449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20689104     iterations=    10 aa      2.73977         1.25029        -1.66980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94235966     iterations=    10 aa    -0.559279        -1.21107         2.80066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68137468     iterations=     8 aa     -2.27792       -0.391376        0.244298    
guidesymopt> BEST orientation guidesym value     -20.47900403     for aa      1.252150036       -0.9674415136         2.805539617     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8941222     RMS=    0.6890531618E-02
guidesymcheck> mean and sd:         0.4498681035        0.3376591483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4843730319        0.4275507956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.3940629049        3.2621248298       -3.6833865805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35769 E=    -120.106004978147     steps=  122 RMS= 0.74158E-02 Markov E=    -119.894122220783     t=     2172.9
guidesymopt> initial guidesym value for identity orientation=    -19.67022052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90360502    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39557994     iterations=    11 aa     0.128772         1.10691         1.01768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81972850     iterations=     8 aa    -0.128574       -0.614143        -1.68681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89638083     iterations=    16 aa      1.36870        -1.32569        -1.44800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26070887     iterations=     8 aa     0.512429        0.875915        -2.55011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03792825     iterations=    14 aa    -0.669080         1.08684        0.228585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95664326     iterations=     5 aa     0.865317        -1.51341        -1.39797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07711731     iterations=    15 aa     -3.27736        0.357017        0.160294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26070887     iterations=    11 aa    -0.510488        0.539098       -0.133751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09184904     iterations=    16 aa    -0.316399         2.81011         1.89287    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.39557994     iterations=     7 aa     0.538158        0.918246        0.272597    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42392611     iterations=    11 aa    -0.820555        -1.10740        -2.42242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03792825     iterations=    10 aa      2.16064       -0.124585         1.42127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14504527     iterations=     8 aa     -2.11835         1.01156       -0.981603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39557994     iterations=     8 aa      1.27497       -0.500171        -2.22661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26070887     iterations=    10 aa    -0.674007        0.332503        0.541879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87529408     iterations=    13 aa     0.405326       -0.384100E-01     2.20930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26936995     iterations=     7 aa     -1.88300        0.965272        0.127937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03792825     iterations=     8 aa     0.806810         1.23872        -1.67914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09153816     iterations=     7 aa      1.52714       -0.785962         1.08398    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56995749     iterations=    19 aa     -1.35245         2.31207         1.22432    
guidesymopt> BEST orientation guidesym value     -20.56995749     for aa     -1.352447004         2.312068205         1.224315107     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1060050     RMS=    0.7415832580E-02
guidesymcheck> mean and sd:         0.4959289730        0.4303587476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4960341659        0.4222343150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7978415418        2.3574873290       -3.2957254764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35770 E=    -120.144348863934     steps=   66 RMS= 0.76522E-02 Markov E=    -120.106004978147     t=     2173.0
guidesymopt> initial guidesym value for identity orientation=    -19.73837660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30242116    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93331805     iterations=     8 aa     -2.20943        0.673954         1.83846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89980816     iterations=    19 aa     -1.68296         2.29470        0.119748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98286527     iterations=    11 aa    -0.389311        0.639254         1.72484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02265490     iterations=     8 aa      1.34297       -0.799807       -0.689739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95323053     iterations=    16 aa     0.959020        0.982455         1.16917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98286527     iterations=    10 aa     -1.35576        -2.09652       -0.187063    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70423832     iterations=     9 aa    -0.351223       -0.825701        0.744175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43618571     iterations=     9 aa     0.260582       -0.996330       -0.820035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89980816     iterations=    24 aa     -2.70165        -1.64616        0.477510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84813721     iterations=    11 aa     0.870063        -1.92384        0.885565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08402312     iterations=     6 aa     0.863615         2.28036         1.59069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30242116     iterations=     9 aa      2.16759       -0.585201        0.646549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83320365     iterations=     8 aa     -1.18873         1.78810        0.740290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31515453     iterations=    13 aa     0.838589       -0.649499       -0.313232E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84813721     iterations=     9 aa     -1.13783        0.875858         2.06660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00864023     iterations=    10 aa     0.253219         1.44489       -0.283590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77973567     iterations=     5 aa    -0.849875        0.396647        -1.14638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07891316     iterations=     8 aa    -0.214574       -0.445213        0.128839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21520983     iterations=    11 aa     -2.22200       -0.136330       -0.960270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30272688     iterations=    12 aa     0.468750        -2.43524       -0.551790    
guidesymopt> BEST orientation guidesym value     -20.70423832     for aa    -0.3512233316       -0.8257007706        0.7441747646     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1443489     RMS=    0.7652230033E-02
guidesymcheck> mean and sd:         0.4521954364        0.3678228349 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4763405067        0.4354529501 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.8407501154        2.5889218386       -2.9217223930
      13        1.9692268222        2.2749736786       -2.8191476055
guidesymcheck> suggest replacing atom       13 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35771 E=     -119.4892301695 steps=   64 RMS= 0.73964E-02                               t=     2173.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35772 E=     -119.8909559384 steps=   86 RMS= 0.77695E-02                               t=     2173.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35773 E=    -119.928327796240     steps=  139 RMS= 0.71026E-02 Markov E=    -120.144348863934     t=     2173.2
guidesymopt> initial guidesym value for identity orientation=    -19.78284027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96271284    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.98330299     iterations=    20 aa      1.89858        0.132983E-01   -0.533852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66120487     iterations=    11 aa      2.44476         1.09800       -0.339860    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27518676     iterations=    13 aa     -1.70057        -1.29725       -0.206339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87736754     iterations=    16 aa      2.31972        0.272563         1.62060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83571415     iterations=    13 aa    -0.220851        0.313313        0.680615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93073690     iterations=    12 aa     0.794697E-01    -1.28499        -1.95178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98516646     iterations=     7 aa    -0.533495        -1.44754       -0.360446    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60074668     iterations=    18 aa      2.04360         2.18451       -0.612639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87034038     iterations=    11 aa    -0.102333       -0.196981         1.18915    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38404224     iterations=    11 aa      1.61787        -1.58809        0.127918E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86237040     iterations=     9 aa    -0.181331         1.63358         1.95662    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72429197     iterations=    13 aa      2.02823         1.25590        -2.08314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98516646     iterations=    11 aa    -0.832772        -1.33320       -0.684137    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38404224     iterations=    15 aa      1.31081        -1.85725       -0.177710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64930366     iterations=    11 aa     0.263701       -0.581500        0.341317E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98330299     iterations=     8 aa     0.190837        -1.63706         2.13291    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.38404224     iterations=    10 aa     -2.86276        -1.30746        -1.37989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87736754     iterations=     8 aa     -1.67333        -1.52267        -1.51763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96271284     iterations=    14 aa     -2.91784        0.725710       -0.474783E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98516646     iterations=     8 aa      1.72565       -0.822362         1.88780    
guidesymopt> BEST orientation guidesym value     -20.38404224     for aa      1.310812754        -1.857245553       -0.1777095169     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9283278     RMS=    0.7102630467E-02
guidesymcheck> mean and sd:         0.5043409969        0.3797539602 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7291893099        1.7291893099       -2.8515587024
guidesymcheck> mean and sd:         0.4686008077        0.3422382590 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5371192385        2.9381975978       -3.4346947972
      61        1.5930472576        1.6804182509       -3.0806046154
guidesymcheck> suggest replacing atom       61 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35774 E=     -119.4157653071 steps=   78 RMS= 0.71056E-02                               t=     2173.3
guidesymcheck> suggest replacing atom        2 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35775 E=     -118.9843582336 steps=  102 RMS= 0.65372E-02                               t=     2173.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35776 E=    -119.123295251491     steps=   99 RMS= 0.69950E-02 Markov E=    -119.928327796240     t=     2173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35777 E=    -119.063470983178     steps=   93 RMS= 0.62530E-02 Markov E=    -119.928327796240     t=     2173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35778 E=    -118.475514394032     steps=  156 RMS= 0.75366E-02 Markov E=    -119.928327796240     t=     2173.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35779 E=    -119.895564607260     steps=   82 RMS= 0.74180E-02 Markov E=    -119.928327796240     t=     2173.6
guidesymopt> initial guidesym value for identity orientation=    -19.79289148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23746637    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41344947     iterations=    12 aa     -2.25126       -0.296596       -0.788331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73321679     iterations=     7 aa      1.14857       -0.841368       -0.261902E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36122339     iterations=    11 aa     0.777083E-01    -1.01021         1.46249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91575256     iterations=    10 aa     -1.18165       -0.904076         2.10681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83169139     iterations=     5 aa    -0.561425       -0.187226         3.00428    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41344947     iterations=    13 aa      1.12781       -0.120279        -1.70741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73321679     iterations=     9 aa      1.20489         1.97467        -1.99111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01253858     iterations=    17 aa     0.612689        -1.46691        0.777910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73050128     iterations=     8 aa    -0.778324        -1.48757        -1.70868    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51514419     iterations=     7 aa     0.657144        0.985708        -2.45714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09656755     iterations=    10 aa     -1.20971        -2.57476         1.47437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.54605737     iterations=     8 aa     0.872607        -1.58727        -1.13083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73050128     iterations=    11 aa      2.03063         1.28490        -2.06942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83169139     iterations=    10 aa      1.31930        -2.41923        0.739758E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73050128     iterations=    13 aa      1.56317         1.55524        -1.86309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88019813     iterations=    11 aa     0.102580        0.515270        0.935635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05215740     iterations=    11 aa    -0.368665        -1.39843         1.52820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36122339     iterations=    11 aa     0.156244        -1.02208         1.59845    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51514419     iterations=     8 aa     0.974518        -2.06707       -0.330734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04981391     iterations=     9 aa      2.77782        -1.70028        0.131846    
guidesymopt> BEST orientation guidesym value     -20.51514419     for aa     0.6571439819        0.9857083364        -2.457140009     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8955646     RMS=    0.7417993070E-02
guidesymcheck> mean and sd:         0.4360139526        0.3224008035 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5782624767        1.5782624767       -3.3383534054
guidesymcheck> mean and sd:         0.4686887746        0.3809394666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.7951045597        2.6528309369       -3.5971141470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35780 E=    -118.795654999123     steps=   72 RMS= 0.76744E-02 Markov E=    -119.895564607260     t=     2173.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35781 E=    -119.892086029397     steps=   59 RMS= 0.75942E-02 Markov E=    -119.895564607260     t=     2173.7
guidesymopt> initial guidesym value for identity orientation=    -19.76948884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33230775    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41016558     iterations=    16 aa     -2.14276       -0.645730       -0.625692    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41344409     iterations=     9 aa     -1.89905        -2.02168        -1.32990    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71400132     iterations=    10 aa      2.91887       -0.937814E-01    0.450839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41016558     iterations=    12 aa      1.14065       -0.748937        -2.55023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41016558     iterations=     9 aa    -0.215552         1.09287         1.66894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73478669     iterations=    12 aa      1.29165       -0.641490        0.209045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75994326     iterations=    23 aa    -0.107223       -0.216432        0.736915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41016558     iterations=    12 aa     -2.37633        0.395979        -1.08330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41016558     iterations=    23 aa      1.13788       -0.221645        -1.88839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21494390     iterations=    13 aa      1.81603        -2.74605        -1.44783    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41344409     iterations=    13 aa     0.250542        -2.32180       -0.664735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75994326     iterations=    15 aa    -0.272618        0.111891        -2.24749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91517714     iterations=    11 aa     -2.58280        0.839080        0.177134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21494390     iterations=    13 aa      1.94643         1.17653       -0.615236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73478669     iterations=     9 aa     0.855321        -1.19002       -0.588222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86225987     iterations=     7 aa      2.05988       -0.531085E-02    0.772610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41016558     iterations=    10 aa     -2.25119       -0.350270       -0.772253    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.41344409     iterations=    15 aa     -1.05459       -0.575052         2.42543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91517714     iterations=    17 aa     0.251480       -0.372521       -0.721133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41016558     iterations=    31 aa     0.692523        0.686350       -0.124599    
guidesymopt> BEST orientation guidesym value     -20.41344409     for aa     -1.899048227        -2.021684956        -1.329901787     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8920860     RMS=    0.7594217075E-02
guidesymcheck> mean and sd:         0.4761846271        0.3866876717 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.7415252427        1.7415252427       -2.6039281317
      10        1.9276593970        1.9276593970       -3.6143248349
guidesymcheck> suggest replacing atom       10 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35782 E=     -119.5427952497 steps=   99 RMS= 0.70180E-02                               t=     2173.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35783 E=     -119.9722873696 steps=  101 RMS= 0.74100E-02                               t=     2173.8
guidesymcheck> mean and sd:         0.4525148596        0.3233331118 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5387919022        2.8320275526       -3.5603235880
guidesymcheck> new minimum improves the energy from     -119.8920860     to     -119.9722874    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35784 E=    -119.470645547046     steps=  111 RMS= 0.53586E-02 Markov E=    -119.972287369592     t=     2173.9
guidesymopt> initial guidesym value for identity orientation=    -19.92202557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38370641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89264254     iterations=     8 aa      1.12587       -0.637032         1.81190    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14006882     iterations=    12 aa     0.579740       -0.351368         1.03114    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49543322     iterations=    15 aa     0.337434        0.990893        0.627176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39067284     iterations=     9 aa      2.37839         1.54142        -1.71604    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61406319     iterations=    21 aa     0.470812        0.994144        -2.02290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85310837     iterations=    12 aa     0.349793        0.380960       -0.745965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85310837     iterations=    16 aa     0.578105        0.135533        -1.91019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89264254     iterations=     8 aa     -1.51084       -0.244625        -2.48419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08773890     iterations=     8 aa     0.331479        0.310012         2.37378    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18198999     iterations=    15 aa     -1.39170       -0.458812        -1.72256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95632874     iterations=     8 aa     0.899692       -0.785932       -0.906791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38370641     iterations=    18 aa     0.338245        -2.09877       -0.622949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11222888     iterations=     9 aa      1.14068         1.43686        0.849801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45334250     iterations=     8 aa      1.50405        -2.18808         1.54150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29803027     iterations=    16 aa    -0.733066       -0.508407       -0.414039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45334250     iterations=     7 aa     -1.92769       -0.840878       -0.316924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97158071     iterations=    12 aa    -0.588166        -1.39788       -0.906138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94827590     iterations=     7 aa    -0.560885         1.40343        -1.79423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14006882     iterations=     8 aa     0.689784E-01   -0.659249       -0.745459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06981414     iterations=    21 aa     0.299155         1.60919         1.96379    
guidesymopt> BEST orientation guidesym value     -20.61406319     for aa     0.4708115359        0.9941439663        -2.022899709     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9722874     RMS=    0.5358552092E-02
guidesymcheck> mean and sd:         0.4168279626        0.2708236714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4297997067        0.3078842006 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.3553310909        1.4386338006       -3.3749280180
      56        1.5092523389        1.9527363534       -3.2535838205
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35785 E=     -120.0553781372 steps=  112 RMS= 0.76690E-02                               t=     2174.0
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35786 E=     -119.9751162946 steps=   93 RMS= 0.70983E-02                               t=     2174.1
guidesymcheck> new minimum improves the energy from     -119.9722874     to     -120.0553781    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35787 E=    -118.988073740214     steps=  131 RMS= 0.78629E-02 Markov E=    -120.055378137236     t=     2174.1
guidesymopt> initial guidesym value for identity orientation=    -20.00239905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07982857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07383463     iterations=     8 aa     0.144820        -1.06573        0.120325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85474103     iterations=     7 aa    -0.520400        0.200467        -3.03431    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.14170367     iterations=    19 aa      1.72137        0.845186        -1.72743    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86129417     iterations=     9 aa     0.626350        0.804125        0.112126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14389304     iterations=     9 aa      2.36541       -0.259298       -0.496491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91036994     iterations=    10 aa      2.44806        -1.45828        0.540743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85474103     iterations=    11 aa    -0.228904       -0.288090       -0.543895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38354045     iterations=    12 aa    -0.437846         2.29280        0.668146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11355637     iterations=     9 aa    -0.118761        0.205433        -2.03745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44568213     iterations=    14 aa      2.40222         1.14521         1.23892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01310088     iterations=     5 aa     0.527404        -1.69656         1.29841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33736883     iterations=    10 aa     -1.97657         1.56088       -0.366328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14170367     iterations=    12 aa     0.790492         1.45599       -0.845833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37600918     iterations=    13 aa     -1.00173       -0.369128        -1.15686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14389304     iterations=     9 aa    -0.828455       -0.589100E-01   -0.609026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07383463     iterations=     9 aa     0.711480       -0.887987         1.08941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07982857     iterations=    12 aa      1.33800         2.98286       -0.202457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94519929     iterations=    15 aa      1.81163         1.02811        0.639656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14170367     iterations=    13 aa      1.82216       -0.569855         1.82671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07383463     iterations=     8 aa     0.332486         2.05207       -0.281174    
guidesymopt> BEST orientation guidesym value     -20.86129417     for aa     0.6263500771        0.8041247811        0.1121260736     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0553781     RMS=    0.7862871120E-02
guidesymcheck> mean and sd:         0.4140297689        0.2878684042 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.2809740127        1.2809740127       -3.6593702939
      45        1.3245212181        1.3245212181       -3.6690543305
guidesymcheck> suggest replacing atom       45 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35788 E=     -119.5309700308 steps=  116 RMS= 0.76305E-02                               t=     2174.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35789 E=     -119.1377283916 steps=   88 RMS= 0.79185E-02                               t=     2174.3
guidesymcheck> mean and sd:         0.4050357100        0.2737317566 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4608118796        2.1305708144       -3.3952874119
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35790 E=    -119.071872373216     steps=  132 RMS= 0.74657E-02 Markov E=    -120.055378137236     t=     2174.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35791 E=    -120.053797459892     steps=   75 RMS= 0.75881E-02 Markov E=    -120.055378137236     t=     2174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35792 E=    -120.964426234478     steps=  192 RMS= 0.57723E-02 Markov E=    -120.053797459892     t=     2174.5
guidesymopt> initial guidesym value for identity orientation=    -19.70348928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07587012    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14739691     iterations=    10 aa     -1.43175        0.495587        -2.12378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09060771     iterations=     9 aa    -0.162668         2.19509       -0.880878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93308096     iterations=     8 aa     0.749489        0.311054         1.26343    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32524867     iterations=    11 aa    -0.936645         1.07702         2.62753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27726108     iterations=    10 aa     0.710269         1.18656         1.24536    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32524867     iterations=    11 aa     -2.09940       -0.673369       -0.563170    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32524867     iterations=    11 aa     0.960656        0.354081       -0.820757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76799506     iterations=     8 aa    -0.416832        0.186449        -2.43257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07675692     iterations=     7 aa    -0.885735        0.572114        -1.98360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75013645     iterations=     9 aa     -1.59863        -1.77899         2.11580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95780184     iterations=     8 aa    -0.573982         2.21779        -1.17196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10869087     iterations=    16 aa     -2.14570        0.499008        0.553967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84343658     iterations=    12 aa     0.954044        0.462937        -2.70813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75013645     iterations=     9 aa    -0.441910        -1.64664        -1.68181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27726108     iterations=     8 aa     0.945232        -1.31237        -2.06574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27726108     iterations=     7 aa    -0.579271         1.79326         2.53941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09788624     iterations=     7 aa    -0.386500         1.31564        -1.36684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11060214     iterations=    16 aa     -1.76914        -1.89478        -1.48301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11747371     iterations=    12 aa     0.364400        0.942259        -1.95047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27726108     iterations=     7 aa     -1.79996        0.866027        -1.00817    
guidesymopt> BEST orientation guidesym value     -20.32524867     for aa     0.9606559872        0.3540805768       -0.8207565870     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9644262     RMS=    0.5772288338E-02
guidesymcheck> mean and sd:         0.5097975010        0.3946891596 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4740348322        0.3234661615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35793 E=    -119.385918857063     steps=   94 RMS= 0.49659E-02 Markov E=    -120.964426234478     t=     2174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35794 E=    -120.227279243250     steps=   75 RMS= 0.77188E-02 Markov E=    -120.964426234478     t=     2174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35795 E=    -121.000039008534     steps=   69 RMS= 0.43545E-02 Markov E=    -120.964426234478     t=     2174.7
guidesymopt> initial guidesym value for identity orientation=    -19.73201417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16628487    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34584069     iterations=    15 aa     0.519854         1.35126         1.52130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16628487     iterations=     9 aa     0.576405         1.16274        -2.17525    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80905373     iterations=     7 aa     -2.95366        0.933793        0.206694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18622118     iterations=     9 aa     0.105207       -0.821773        -1.13625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11084884     iterations=     7 aa      1.55245         1.75589         1.60994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17818423     iterations=    14 aa    -0.934260        0.531076        0.718365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84424867     iterations=     8 aa     -3.28826        0.265069        0.447668    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84424867     iterations=     8 aa      2.67542        0.978311       -0.238247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91155885     iterations=     7 aa     -1.96100       -0.991282        0.156308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15161734     iterations=    14 aa      1.11711        0.439788       -0.260798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00399822     iterations=     6 aa     0.635294       -0.429001       -0.597869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84391941     iterations=    21 aa    -0.284253        -1.42750        0.418733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03236367     iterations=    13 aa      2.05508       -0.709313        0.691016E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18622118     iterations=     9 aa     -1.87073         1.45035        0.177924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16628487     iterations=    18 aa    -0.169724        -2.27730       -0.947959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78091473     iterations=    15 aa    -0.146703        0.216661E-02   -0.566695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06985290     iterations=     9 aa      1.29519         1.90425        0.483300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88354124     iterations=     9 aa     0.123369       -0.207810        -2.78951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80993180     iterations=    12 aa     0.159644        -1.76327       -0.463271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17818423     iterations=    23 aa     -1.12439        0.199444         1.32878    
guidesymopt> BEST orientation guidesym value     -20.34584069     for aa     0.5198541713         1.351262597         1.521304975     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0000390     RMS=    0.4354490936E-02
guidesymcheck> mean and sd:         0.4869359276        0.3812139601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8074964228        1.8074964228       -2.9407318685
guidesymcheck> mean and sd:         0.5195280528        0.4742033713 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        2.1014293733        3.9089257961       -2.9407318685
      45        2.6746441734        3.9496122235       -3.7988154220
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35796 E=     -119.0646806189 steps=   76 RMS= 0.75659E-02                               t=     2174.7
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35797 E=     -120.6138143080 steps=   77 RMS= 0.62478E-02                               t=     2174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35798 E=    -119.447928553823     steps=  109 RMS= 0.77528E-02 Markov E=    -121.000039008534     t=     2174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35799 E=    -120.163599322272     steps=   90 RMS= 0.73320E-02 Markov E=    -121.000039008534     t=     2174.9
guidesymopt> initial guidesym value for identity orientation=    -19.90229294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41433026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20040882     iterations=     9 aa     0.164833        -2.22771       -0.981552    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41433026     iterations=    11 aa     0.106484        0.951786         1.30856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20040882     iterations=     6 aa      2.17212        0.827626         1.18257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14406861     iterations=    13 aa     -1.58872        -3.02535       -0.215692E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14406861     iterations=     8 aa      2.54606         1.38465       -0.208122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23014553     iterations=    12 aa    -0.853444        0.115192        0.730850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10297705     iterations=    17 aa    -0.117472        -1.68906        -2.32717    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.42748452     iterations=     9 aa    -0.934561        0.222692        -1.36694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30116717     iterations=    10 aa      1.27092         1.37039       -0.787549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41433026     iterations=    19 aa     0.993407       -0.664600        -2.45919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14395339     iterations=    15 aa     -2.53082       -0.499193        0.955361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07573703     iterations=    11 aa     0.135362        0.806754        0.611052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41433026     iterations=    12 aa     -1.93450        -1.18066       -0.221144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41433026     iterations=    11 aa     0.778898        0.437041       -0.455730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14406861     iterations=    13 aa     0.310035       -0.247445         2.82755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13225555     iterations=    18 aa    -0.150087       -0.789296E-01    0.604495    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.42748452     iterations=    13 aa    -0.194784         2.55434         1.10013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27727508     iterations=    11 aa     0.290779         2.23230        -1.08544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20040882     iterations=    12 aa    -0.474029         1.00182       -0.835872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21783583     iterations=    13 aa      1.24333        -2.21499         1.68225    
guidesymopt> BEST orientation guidesym value     -20.42748452     for aa    -0.9345608847        0.2226915982        -1.366936621     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1635993     RMS=    0.7332012485E-02
guidesymcheck> mean and sd:         0.5110594644        0.4981350230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.3737902946        3.3737902946       -3.4569798127
guidesymcheck> mean and sd:         0.5153560713        0.3972118748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9968714164        2.5770492740       -3.5824227277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35800 E=    -119.440348353860     steps=   86 RMS= 0.65977E-02 Markov E=    -120.163599322272     t=     2175.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35801 E=    -119.566168139730     steps=  131 RMS= 0.57416E-02 Markov E=    -120.163599322272     t=     2175.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35802 E=    -119.258681786286     steps=  120 RMS= 0.70004E-02 Markov E=    -120.163599322272     t=     2175.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35803 E=    -119.785786583698     steps=  100 RMS= 0.60129E-02 Markov E=    -120.163599322272     t=     2175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35804 E=    -119.842733295494     steps=   88 RMS= 0.63250E-02 Markov E=    -120.163599322272     t=     2175.2
guidesymopt> initial guidesym value for identity orientation=    -19.90595108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47773844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74020780     iterations=    14 aa    -0.548751       -0.780818        -1.17557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48765644     iterations=     7 aa      2.34937       -0.650167       -0.851850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23525788     iterations=    17 aa      1.04678       -0.488341        0.637883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05625356     iterations=     9 aa     -2.06924        0.709722        0.783696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08453021     iterations=    16 aa     0.118123         1.73643        0.552053    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48765644     iterations=    11 aa     0.234126        -1.07535         2.21444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12714414     iterations=    16 aa     -1.14301       -0.217224         2.12285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09925409     iterations=     8 aa    -0.228676        -1.36489       -0.997709E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09925409     iterations=    11 aa      1.32399         1.31598       -0.974543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09925409     iterations=    18 aa    -0.351400         1.74444        0.442542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04597830     iterations=    28 aa    -0.948204       -0.810866E-01     1.42125    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48765644     iterations=     9 aa     0.179993        -1.06478         2.13096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12714414     iterations=    17 aa    -0.884834        0.413869        0.996722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47773844     iterations=    13 aa     0.416828        0.790807         1.12209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22390171     iterations=    23 aa     -2.19774        -2.40132       -0.123755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47773844     iterations=    12 aa    -0.784815E-01     1.05018         2.14881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47773844     iterations=    13 aa     -2.33924        0.624795       -0.739427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02301506     iterations=     7 aa    -0.782995        0.231373         1.26283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75174904     iterations=    19 aa     0.424362        -1.72254         1.61565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23525788     iterations=    12 aa      1.07207       -0.445248        0.713733    
guidesymopt> BEST orientation guidesym value     -20.48765644     for aa     0.1799927056        -1.064784880         2.130960674     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8427333     RMS=    0.6325039922E-02
guidesymcheck> mean and sd:         0.5146350073        0.4696667651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.5748706244        2.5748706244       -2.7802984777
guidesymcheck> mean and sd:         0.4964639311        0.4167018784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.4020969946        4.0589242113       -3.1985732743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35805 E=    -118.738828199014     steps=  149 RMS= 0.70652E-02 Markov E=    -119.842733295494     t=     2175.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35806 E=    -120.131401685850     steps=  146 RMS= 0.71730E-02 Markov E=    -119.842733295494     t=     2175.4
guidesymopt> initial guidesym value for identity orientation=    -19.71243694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44002520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84221494     iterations=     8 aa    -0.836460E-01    0.146812        -1.96681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78343031     iterations=    10 aa     -1.23653         1.70072       -0.806605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.55354593     iterations=     7 aa     -2.20712        -1.20717        0.868673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78543859     iterations=     9 aa      1.68058         1.56773         1.61276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65972476     iterations=     8 aa     -1.08589         1.10835         1.47796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.63841227     iterations=     7 aa     0.145871        0.195758         1.32228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78543859     iterations=     9 aa     -1.00049        0.775325       -0.214975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84221494     iterations=     7 aa      2.81860         1.05656        0.891086E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84840444     iterations=    10 aa     -1.15575        -1.56117        0.839537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63841227     iterations=    14 aa     0.170676       -0.239020        -2.42084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84974450     iterations=    23 aa    -0.897616       -0.807843E-01   -0.896526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16479436     iterations=     8 aa     -1.64023         1.19684        0.171629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00362986     iterations=    15 aa    -0.828665        0.789595E-01     1.52925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75302020     iterations=    12 aa     -2.09801       -0.777577        -1.92699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00362986     iterations=    12 aa      2.58802        0.196744        0.844937    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44002520     iterations=     9 aa     0.982217        -2.29997         1.18935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39067586     iterations=    12 aa     -1.94574        -1.28062        0.480956E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91992274     iterations=     9 aa    -0.590653        -1.12390         2.79176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84840444     iterations=     9 aa     0.808394         1.09588         1.04804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00362986     iterations=    14 aa      2.58113        0.792541        0.988082    
guidesymopt> BEST orientation guidesym value     -20.44002520     for aa     0.9822174924        -2.299973491         1.189352143     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1314017     RMS=    0.7173047944E-02
guidesymcheck> mean and sd:         0.4763258651        0.2974907276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4403776952        1.4403776952       -3.1229884834
guidesymcheck> mean and sd:         0.4769360733        0.2990798575 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35807 E=    -120.213948115983     steps=   91 RMS= 0.62960E-02 Markov E=    -120.131401685850     t=     2175.5
guidesymopt> initial guidesym value for identity orientation=    -19.71211771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20956492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91225677     iterations=    10 aa     -1.76448         2.11954         1.17578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62449310     iterations=    15 aa     -1.76493        -1.60912        -1.45982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71883824     iterations=    20 aa     0.383694         2.79668         1.41180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77632633     iterations=    11 aa      2.60134        0.607693        0.900894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73044230     iterations=     9 aa      3.04992        0.783249       -0.559537E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72794400     iterations=    16 aa    -0.422490       -0.764228         2.98536    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.27105539     iterations=    15 aa     0.488172        0.827061        0.421058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53042190     iterations=     7 aa    -0.806763         1.21227         1.16508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72955347     iterations=     9 aa     -1.83344        0.823890       -0.475484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88344461     iterations=    22 aa    -0.715820       -0.490089        0.134512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.48901435     iterations=    10 aa    -0.214838       -0.431508        -2.32685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72955347     iterations=     8 aa     -1.93439       -0.513512        0.405864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80752934     iterations=     6 aa      2.35311        0.462750        0.126644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.31438890     iterations=     7 aa    -0.449206        -2.59946       -0.625562E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00293370     iterations=    18 aa     0.198062        -1.15747        -1.14143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88344461     iterations=     8 aa    -0.887048        0.579428        -2.04793    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.27105539     iterations=     8 aa      1.07744        -2.29031         1.21760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00293370     iterations=     9 aa     -1.94290        0.732294        0.497577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88344461     iterations=    14 aa    -0.474367         2.57489         1.13963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68364304     iterations=    10 aa    -0.703567        -1.75595         1.36938    
guidesymopt> BEST orientation guidesym value     -20.27105539     for aa     0.4881715621        0.8270614607        0.4210581741     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2139481     RMS=    0.6295978388E-02
guidesymcheck> mean and sd:         0.5238314703        0.3884075967 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5287540193        0.3979953735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7358711134        2.4368943139       -3.6033615750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35808 E=    -120.218461789461     steps=   96 RMS= 0.73467E-02 Markov E=    -120.213948115983     t=     2175.6
guidesymopt> initial guidesym value for identity orientation=    -19.73550810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82328982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76818877     iterations=    13 aa     0.175776       -0.305214        -2.09525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97291542     iterations=    27 aa      2.30839       -0.843060        -1.00945    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82328982     iterations=     9 aa      2.22471        -1.69318         1.46936    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82328982     iterations=     9 aa     0.239798        0.966437        0.781662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97291542     iterations=    12 aa     -1.77426         2.22369         1.39358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78563031     iterations=     9 aa     0.849676        0.598633E-01     2.05610    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82328982     iterations=    13 aa     -1.15227        0.903930         2.78607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76093548     iterations=    10 aa      1.37623        -1.27320       -0.114418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96049796     iterations=    11 aa    -0.414094        0.322243       -0.153573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89862343     iterations=    14 aa      1.70491       -0.527533        -1.00601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76093548     iterations=    10 aa     -1.37249       -0.105659         1.26237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87785658     iterations=     6 aa    -0.124100E-01    0.241810       -0.960060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99476768     iterations=    15 aa    -0.964469       -0.716809         2.26020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68654044     iterations=    11 aa    -0.478386         2.08468        0.876724E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89007068     iterations=     9 aa      1.37052         1.37824       -0.830233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71478831     iterations=     7 aa    -0.589195         1.59015        -1.15358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87785658     iterations=    10 aa    -0.434677E-01    0.233671       -0.696062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69930984     iterations=     8 aa    -0.949140E-02     1.13618       -0.575710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03996851     iterations=    11 aa    -0.587077        -1.19323        -2.22233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76818877     iterations=    10 aa     0.200498        0.269822         1.83259    
guidesymopt> BEST orientation guidesym value     -20.82328982     for aa      2.224710343        -1.693177956         1.469355238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2184618     RMS=    0.7346721276E-02
guidesymcheck> mean and sd:         0.4343609079        0.3543536185 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5627553645        1.5627553645       -3.1184525035
guidesymcheck> mean and sd:         0.4397074385        0.3495431107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35809 E=    -120.218492902238     steps=   64 RMS= 0.61923E-02 Markov E=    -120.218461789461     t=     2175.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35810 E=    -119.952314381992     steps=   80 RMS= 0.76629E-02 Markov E=    -120.218492902238     t=     2175.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35811 E=    -119.604447659630     steps=   81 RMS= 0.56020E-02 Markov E=    -120.218492902238     t=     2175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35812 E=    -119.574849094977     steps=  131 RMS= 0.69523E-02 Markov E=    -120.218492902238     t=     2175.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35813 E=    -119.624079153192     steps=  112 RMS= 0.56707E-02 Markov E=    -120.218492902238     t=     2175.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35814 E=    -119.320941897290     steps=  103 RMS= 0.56268E-02 Markov E=    -120.218492902238     t=     2176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35815 E=    -119.945867660126     steps=   69 RMS= 0.76514E-02 Markov E=    -120.218492902238     t=     2176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35816 E=    -120.217764455997     steps=   59 RMS= 0.59689E-02 Markov E=    -120.218492902238     t=     2176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35817 E=    -120.218929208644     steps=   85 RMS= 0.74923E-02 Markov E=    -120.217764455997     t=     2176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35818 E=    -119.775861415929     steps=   93 RMS= 0.74542E-02 Markov E=    -120.218929208644     t=     2176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35819 E=    -119.235374909752     steps=   75 RMS= 0.56795E-02 Markov E=    -120.218929208644     t=     2176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35820 E=    -120.115565305272     steps=   86 RMS= 0.52508E-02 Markov E=    -120.218929208644     t=     2176.3
guidesymopt> initial guidesym value for identity orientation=    -19.91361142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97418620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89940469     iterations=     9 aa     -1.87779        -1.92362        -1.21203    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97418620     iterations=    12 aa     0.553426        0.798126        0.173227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80639745     iterations=     8 aa     -1.04264         1.17449       -0.587670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97418620     iterations=    13 aa     0.863057        0.484275       -0.659974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07249928     iterations=    17 aa    -0.465193        0.808804       -0.762201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19430071     iterations=     9 aa    -0.505886       -0.505077       -0.656944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10183154     iterations=    19 aa      1.86688        0.874065E-01    -1.06741    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97418620     iterations=    14 aa     -1.50896        -1.56326       -0.770123E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98199721     iterations=    11 aa    -0.523147         1.96495        -1.11194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79608170     iterations=     9 aa     0.608383       -0.263730         1.56754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30104788     iterations=    10 aa    -0.557047         2.26005         1.17809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93396304     iterations=    12 aa    -0.204258         1.48180       -0.126818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98199721     iterations=    15 aa      1.23899        0.905823         1.85840    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97418620     iterations=    20 aa    -0.911298        -1.98952        0.308527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91850131     iterations=     6 aa     -1.30167       -0.583043         2.53081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98199721     iterations=    10 aa     -1.83977        0.404258        0.361280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30104788     iterations=    16 aa     -2.32106         1.66515         1.66674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93396304     iterations=    10 aa     -2.44811       -0.185108        -2.25234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19430071     iterations=    29 aa      2.74069       -0.762649        -1.02536    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97418620     iterations=    12 aa     -1.88108        -1.13330       -0.372946    
guidesymopt> BEST orientation guidesym value     -20.97418620     for aa     0.5534264363        0.7981264516        0.1732271602     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1155653     RMS=    0.5250825039E-02
guidesymcheck> mean and sd:         0.4565932593        0.3815851256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6965401502        1.6965401502       -2.6241823988
guidesymcheck> mean and sd:         0.4508938300        0.4299267531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.7768243279        3.8167739230       -3.4829940042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35821 E=    -120.319544697005     steps=   79 RMS= 0.48887E-02 Markov E=    -120.115565305272     t=     2176.3
guidesymopt> initial guidesym value for identity orientation=    -19.91950714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94144409    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94144409     iterations=     6 aa     -2.31367       -0.104065       -0.927874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74966158     iterations=     9 aa     -1.90618         1.52596       -0.392809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94144409     iterations=    12 aa     0.660710        0.736468       -0.785418E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92104720     iterations=    19 aa     -1.43025       -0.384569       -0.830522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02378592     iterations=    18 aa      1.44753        -2.86524        0.848914E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99954921     iterations=     8 aa     0.706827         1.51255        -2.43265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83990621     iterations=    10 aa     0.365817         1.91932         1.17061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88864077     iterations=     8 aa     -1.76884        -1.30322         1.43877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10155110     iterations=    11 aa    -0.810301       -0.630986       -0.217695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74041376     iterations=    11 aa    -0.605100         1.51590       -0.966141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98247376     iterations=    13 aa     -1.00188       -0.502102         1.22058    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94144409     iterations=    13 aa     -2.11872       -0.685602       -0.647457    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94144409     iterations=    12 aa     -1.50814        0.778491         3.07691    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94144409     iterations=    12 aa    -0.691578         1.07636         2.25845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90892167     iterations=     8 aa    -0.385591        -2.12612       -0.516085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90240442     iterations=     7 aa     -1.11498       -0.374265        -1.64132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92104720     iterations=    16 aa     0.291398         1.78432        0.934023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15631711     iterations=     9 aa     -2.17989        -1.02276         1.37203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02378592     iterations=     9 aa     0.876537E-01   -0.138995E-01    0.593075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98247376     iterations=     9 aa     0.552070         2.67456         1.56989    
guidesymopt> BEST orientation guidesym value     -20.94144409     for aa     -1.508144555        0.7784906640         3.076907326     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3195447     RMS=    0.4888724152E-02
guidesymcheck> mean and sd:         0.4570388014        0.3891857129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6504880271        1.6504880271       -2.6397586935
guidesymcheck> mean and sd:         0.4232552222        0.3481201674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35822 E=    -120.083665900884     steps=   50 RMS= 0.51242E-02 Markov E=    -120.319544697005     t=     2176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35823 E=    -118.934837410170     steps=  215 RMS= 0.69200E-02 Markov E=    -120.319544697005     t=     2176.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35824 E=    -119.970607623386     steps=  103 RMS= 0.60490E-02 Markov E=    -120.319544697005     t=     2176.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35825 E=    -120.319155313166     steps=   55 RMS= 0.65069E-02 Markov E=    -120.319544697005     t=     2176.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35826 E=    -119.569127996247     steps=   79 RMS= 0.79012E-02 Markov E=    -120.319155313166     t=     2176.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35827 E=    -119.917662530289     steps=   70 RMS= 0.68738E-02 Markov E=    -120.319155313166     t=     2176.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35828 E=    -119.446119745565     steps=  137 RMS= 0.74170E-02 Markov E=    -120.319155313166     t=     2176.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35829 E=    -120.045305871886     steps=   71 RMS= 0.76489E-02 Markov E=    -120.319155313166     t=     2176.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35830 E=    -120.318919040724     steps=   64 RMS= 0.75057E-02 Markov E=    -120.319155313166     t=     2176.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35831 E=    -120.025933269672     steps=   59 RMS= 0.75211E-02 Markov E=    -120.318919040724     t=     2176.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35832 E=    -119.970659324259     steps=  101 RMS= 0.64582E-02 Markov E=    -120.318919040724     t=     2176.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35833 E=    -118.970380328428     steps=  100 RMS= 0.73195E-02 Markov E=    -120.318919040724     t=     2177.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35834 E=    -118.744471070058     steps=   76 RMS= 0.79974E-02 Markov E=    -120.318919040724     t=     2177.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35835 E=    -120.191874828585     steps=  104 RMS= 0.74126E-02 Markov E=    -120.318919040724     t=     2177.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35836 E=    -119.821487411572     steps=   73 RMS= 0.73463E-02 Markov E=    -120.318919040724     t=     2177.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35837 E=    -119.855141854192     steps=   60 RMS= 0.70289E-02 Markov E=    -120.318919040724     t=     2177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35838 E=    -120.318212394231     steps=   84 RMS= 0.73307E-02 Markov E=    -120.318919040724     t=     2177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35839 E=    -120.095127565559     steps=  110 RMS= 0.61525E-02 Markov E=    -120.318212394231     t=     2177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35840 E=    -120.418174811410     steps=  165 RMS= 0.70268E-02 Markov E=    -120.318212394231     t=     2177.4
guidesymopt> initial guidesym value for identity orientation=    -19.93679316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90284579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22922465     iterations=    10 aa     0.990298        -2.08986       -0.408481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43022233     iterations=    25 aa    -0.100712         2.25740        0.983339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18945628     iterations=    11 aa      2.66728         1.63056        -1.59242    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35195868     iterations=    13 aa     0.565973         1.46754       -0.975899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43487558     iterations=    14 aa      1.93562        0.947705       -0.504033    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90284579     iterations=    16 aa     0.805874        0.545075       -0.488567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23021167     iterations=     6 aa      1.66419        0.129177        0.999388E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90284579     iterations=    14 aa     -1.10858        0.946138         2.79175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08337572     iterations=     7 aa    -0.748311        0.603174       -0.699580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91970461     iterations=    10 aa     0.285338        -2.91642        0.177479E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43487558     iterations=    21 aa     -1.14669       -0.524907E-01    -1.50860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43487558     iterations=    12 aa    -0.290593        -1.01460        0.744202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05209012     iterations=    15 aa     0.164572        0.441746E-01     2.04047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43022233     iterations=    16 aa    -0.122672E-01     2.24383        0.942018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23021167     iterations=     9 aa     0.100933         2.16791        -2.38873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43022233     iterations=    10 aa    -0.371966         2.28182         1.10288    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90284579     iterations=    11 aa     0.601739        -2.31993         1.02827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35984904     iterations=    17 aa    -0.870075        -1.55151        -1.25906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84366085     iterations=     7 aa      2.56146       -0.578677       -0.134514E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23021167     iterations=     7 aa      1.63599       -0.388605       -0.369376    
guidesymopt> BEST orientation guidesym value     -20.90284579     for aa     0.8058738961        0.5450754971       -0.4885671270     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4181748     RMS=    0.7026787850E-02
guidesymcheck> mean and sd:         0.4838573795        0.4000913627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8480992897        1.8480992897       -3.6759267682
guidesymcheck> mean and sd:         0.4532350360        0.3258791529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35841 E=    -120.417922716671     steps=   55 RMS= 0.62866E-02 Markov E=    -120.418174811410     t=     2177.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35842 E=    -119.822250492565     steps=  102 RMS= 0.72171E-02 Markov E=    -120.417922716671     t=     2177.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35843 E=    -120.241109544010     steps=   63 RMS= 0.62757E-02 Markov E=    -120.417922716671     t=     2177.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35844 E=    -120.216975569675     steps=   72 RMS= 0.78503E-02 Markov E=    -120.417922716671     t=     2177.6
guidesymopt> initial guidesym value for identity orientation=    -19.90278677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86829994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95210546     iterations=    10 aa     -2.47486       -0.530693        0.350153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30775605     iterations=     8 aa     0.564623        -1.27145        -1.21515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36139583     iterations=    23 aa    -0.495987         2.09101       -0.674492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38124308     iterations=    15 aa      2.41028        -1.46764        -1.44997    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86829994     iterations=    19 aa     -2.23005       -0.482018       -0.751076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86829994     iterations=    12 aa     -2.20088       -0.558250       -0.714072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12680522     iterations=    10 aa      1.53968        -1.60792         1.13816    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86829994     iterations=     9 aa    -0.234523         1.07181         1.63204    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33969872     iterations=    11 aa    -0.521962         2.25019         1.01733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11919243     iterations=    13 aa    -0.174862E-01   -0.373996         1.42707    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86829994     iterations=    16 aa     -2.20570         1.64412        -1.44136    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86829994     iterations=    15 aa     0.515435        0.819260        0.216518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32223568     iterations=     9 aa    -0.831610         2.02399       -0.800169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20053742     iterations=    17 aa    -0.293449         1.00459        -1.76721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38124308     iterations=    10 aa    -0.239745       -0.929481        0.480943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12680522     iterations=     7 aa      1.21801        -1.77950        0.956860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94111809     iterations=    14 aa     -1.39791       -0.502349        -2.09949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22916191     iterations=    23 aa      1.60390        0.498414E-02   -0.336570E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32223568     iterations=    13 aa     -1.13696        -1.36334        -2.97719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27198874     iterations=    15 aa      1.09388        0.626112         1.04498    
guidesymopt> BEST orientation guidesym value     -20.86829994     for aa     0.6765195022        0.6912374043       -0.1759049882     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2169756     RMS=    0.7850296372E-02
guidesymcheck> mean and sd:         0.4668784509        0.3431132150 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439677499        0.3204469562 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6589457996        1.8434236452       -3.5236926951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35845 E=    -120.221259431088     steps=  155 RMS= 0.56881E-02 Markov E=    -120.216975569675     t=     2177.7
guidesymopt> initial guidesym value for identity orientation=    -19.92322730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45114860    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08650739     iterations=     8 aa     0.344412        -2.66140        0.128360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37005090     iterations=    12 aa     -1.04009         2.28972         1.25768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59137995     iterations=     7 aa     0.315900E-01    0.910639         1.06137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31101296     iterations=     6 aa     -1.30967         1.90072       -0.138661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75977144     iterations=    15 aa     0.720575       -0.520463         1.77396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37005090     iterations=    12 aa    -0.233747        -1.00272         1.02376    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59137995     iterations=    15 aa     -2.20059       -0.843000       -0.616568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11105978     iterations=    14 aa     -1.69665       -0.749562       -0.625306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31101296     iterations=    11 aa    -0.350932       -0.955668        -2.02924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93831726     iterations=    10 aa      2.32481         2.03799       -0.952300E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37005090     iterations=    11 aa     0.801431        -1.10312         2.52508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78889309     iterations=     9 aa    -0.797876        -1.57046       -0.618689    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59137995     iterations=    16 aa     -2.11231        -1.00042       -0.541747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03931529     iterations=    10 aa    -0.488664E-01    0.333394         1.01772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07964888     iterations=     7 aa     0.745939         1.70156        -2.21182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37005090     iterations=    13 aa     0.960175         1.96447        0.382092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87622490     iterations=     9 aa     -1.36313        0.619905         2.14543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11964964     iterations=    10 aa      1.31280         1.31193        -1.50087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37005090     iterations=     8 aa    -0.431938       -0.899942        0.625282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11105978     iterations=    12 aa      1.55231       -0.419332        -1.84480    
guidesymopt> BEST orientation guidesym value     -20.59137995     for aa     -2.200590188       -0.8429997773       -0.6165677553     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2212594     RMS=    0.5688095209E-02
guidesymcheck> mean and sd:         0.4495576367        0.3531611417 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5540836194        1.5540836194       -3.9539055829
      64        1.7881177598        1.7881177598       -3.3343698585
guidesymcheck> suggest replacing atom       64 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35846 E=     -120.3071559552 steps=  136 RMS= 0.59902E-02                               t=     2177.8
guidesymcheck> suggest replacing atom       50 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35847 E=     -120.2211895349 steps=   50 RMS= 0.66826E-02                               t=     2177.8
guidesymcheck> mean and sd:         0.4412978184        0.3213638483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.2212594     to     -120.3071560    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35848 E=    -119.115743937399     steps=  106 RMS= 0.70836E-02 Markov E=    -120.307155955181     t=     2177.9
guidesymopt> initial guidesym value for identity orientation=    -20.04942445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37884287    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64805266     iterations=    10 aa      1.08284       -0.772490        -2.86250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99222653     iterations=    10 aa     -1.19536         1.65279       -0.760753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30590719     iterations=    26 aa     -1.00134         1.96620       -0.647874E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90873826     iterations=    20 aa      1.33209        0.164732       -0.355690E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02213482     iterations=    11 aa     0.288314        -2.04250         2.11702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46665173     iterations=    17 aa    -0.553939        0.774867       -0.571870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09050905     iterations=    10 aa      1.08459        0.240391         1.21986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09031412     iterations=    16 aa     0.821038        -1.56538        0.733301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09031412     iterations=     9 aa    -0.686628         1.31289        0.813019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46665173     iterations=    10 aa    -0.766299E-01     1.05238        -1.57371    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64805266     iterations=    10 aa    -0.296742        0.950656         1.69739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39017166     iterations=    10 aa      2.79187        -1.39640       -0.221739    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66167385     iterations=    12 aa      2.30318       -0.585107        -1.15369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64805266     iterations=    13 aa     0.318496        -2.37431        0.754521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96481246     iterations=    15 aa      1.38272         2.09882       -0.508539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66036209     iterations=     7 aa      1.79914        -1.80824        0.649199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46665173     iterations=    26 aa      2.31985        0.312067        0.829921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96481246     iterations=    10 aa     0.991125         2.27141       -0.366271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39017166     iterations=    12 aa    -0.115822         3.01856        0.119354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39017166     iterations=     9 aa      2.56382        -1.81856       -0.223578    
guidesymopt> BEST orientation guidesym value     -20.66167385     for aa      2.303177752       -0.5851074323        -1.153686541     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3071560     RMS=    0.7083556946E-02
guidesymcheck> mean and sd:         0.4471108378        0.3125555948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5043916471        0.4225368718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.2946836576        3.1919530963       -3.5635095915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35849 E=    -120.339741788969     steps=   73 RMS= 0.76239E-02 Markov E=    -120.307155955181     t=     2178.0
guidesymopt> initial guidesym value for identity orientation=    -20.10865850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23108855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57654443     iterations=    14 aa     0.311513        0.819539        0.435325    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67767784     iterations=    13 aa     0.622705       -0.764083        0.177926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57654443     iterations=    13 aa    -0.484240        0.931636         1.98954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34043104     iterations=    22 aa     0.150346        -3.21293       -0.227683    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89979634     iterations=    13 aa    -0.762452         2.42072         1.40441    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89979634     iterations=    10 aa     -1.07605        0.634801        -1.93499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22625897     iterations=    20 aa     0.736669        -1.72936        0.723868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60653514     iterations=    11 aa     0.494115        0.928402        -2.17640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22625897     iterations=    12 aa      2.20090       -0.696579         1.76547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67767784     iterations=    14 aa     -2.41661       -0.185400         1.13385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57654443     iterations=    17 aa    -0.259310        0.945536         1.60533    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97907382     iterations=    16 aa     -1.14387       -0.263404E-01    -1.33474    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97907382     iterations=    13 aa     -1.01753       -0.360802       -0.767111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16234614     iterations=    12 aa      2.10887        0.563110        -1.70951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57654443     iterations=     7 aa    -0.549735        -2.23334        0.370633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67767784     iterations=    16 aa      1.23819        0.478423         2.41726    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97907382     iterations=    12 aa    -0.227293         2.27495         1.04179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16767841     iterations=    17 aa    -0.837289       -0.173001         1.14084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19893826     iterations=     7 aa     -1.37845        -1.00872         2.16507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16234614     iterations=    11 aa    -0.592337        -1.27306       -0.672109    
guidesymopt> BEST orientation guidesym value     -20.97907382     for aa     -1.017531958       -0.3608016703       -0.7671113459     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3397418     RMS=    0.7623863897E-02
guidesymcheck> mean and sd:         0.4563418997        0.3825160355 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0040038569        2.0040038569       -3.5994188665
guidesymcheck> mean and sd:         0.4319043533        0.3393707388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7217552106        3.7257590675       -3.5994188665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35850 E=    -119.185403730218     steps=  103 RMS= 0.59023E-02 Markov E=    -120.339741788969     t=     2178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35851 E=    -120.189822989226     steps=   84 RMS= 0.66895E-02 Markov E=    -120.339741788969     t=     2178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35852 E=    -119.854683393428     steps=  169 RMS= 0.52788E-02 Markov E=    -120.339741788969     t=     2178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35853 E=    -120.426452589159     steps=   71 RMS= 0.74752E-02 Markov E=    -120.339741788969     t=     2178.2
guidesymopt> initial guidesym value for identity orientation=    -20.16706356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10098574    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10098574     iterations=    21 aa     -1.11564         1.02501        -2.59473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09867105     iterations=     6 aa    -0.295369        0.327264       -0.779672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24815233     iterations=    13 aa     0.574921        -1.76539        0.596328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40369445     iterations=    16 aa     -2.87527         1.42354        0.231215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35519363     iterations=     7 aa      1.78137        -1.39219       -0.405291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72765297     iterations=    15 aa    -0.906209       -0.973350        -2.41578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72765297     iterations=    10 aa     -2.41379       -0.944920         1.35654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41352914     iterations=    17 aa     -2.50853        0.342190       -0.769868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40369445     iterations=    13 aa     -3.24061        0.331371        0.176917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22506374     iterations=    12 aa     0.600245         1.72232         2.04056    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61225815     iterations=    15 aa      3.09785       -0.681090         1.38037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27555249     iterations=     9 aa    -0.461183        -1.31629       -0.511171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46619776     iterations=     9 aa    -0.813551        0.564035        0.153588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46619776     iterations=    16 aa    -0.435066        0.921682       -0.804956    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10098574     iterations=    27 aa      1.11597         1.78273        0.318290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61225815     iterations=    19 aa     -2.32607       -0.542499       -0.758213    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72765297     iterations=     6 aa      1.20124        0.225753         2.07937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40369445     iterations=    13 aa     0.743329E-01   -0.204618         2.57222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08109591     iterations=     6 aa     0.595252        0.175129        -2.13650    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10098574     iterations=    12 aa     0.163580         2.21286        0.878972    
guidesymopt> BEST orientation guidesym value     -21.10098574     for aa     -1.115638192         1.025010526        -2.594728812     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4264526     RMS=    0.7475179858E-02
guidesymcheck> mean and sd:         0.4578319175        0.3827244469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9653341487        1.9653341487       -3.5714795155
guidesymcheck> mean and sd:         0.4182303801        0.3334516312 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8340032022        3.7993373509       -3.5714795155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35854 E=    -119.616350971075     steps=  126 RMS= 0.69336E-02 Markov E=    -120.426452589159     t=     2178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35855 E=    -119.578962262540     steps=   99 RMS= 0.58225E-02 Markov E=    -120.426452589159     t=     2178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35856 E=    -119.548132886594     steps=  174 RMS= 0.67352E-02 Markov E=    -120.426452589159     t=     2178.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35857 E=    -120.427848137147     steps=   88 RMS= 0.61935E-02 Markov E=    -120.426452589159     t=     2178.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35858 E=    -120.156769593951     steps=  137 RMS= 0.53925E-02 Markov E=    -120.427848137147     t=     2178.7
guidesymopt> initial guidesym value for identity orientation=    -20.18659050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69253224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08623674     iterations=     9 aa    -0.360840        0.449737       -0.737436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27464872     iterations=     6 aa    -0.443653        0.392019         1.77948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88898204     iterations=    14 aa      1.09746        0.398496         2.23880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13965532     iterations=     8 aa     -2.01576        0.817430E-01   -0.188318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57847442     iterations=    10 aa     0.788130        -2.38845        0.936249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41163365     iterations=    14 aa    -0.897574        0.861816       -0.631953E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96988097     iterations=    12 aa      2.12607        -1.24638        -1.43905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88898204     iterations=    24 aa    -0.793788         2.10943       -0.361827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00965271     iterations=     8 aa     -1.79776        0.658677        -1.60857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05855799     iterations=    10 aa     0.877738       -0.138527       -0.444149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94437957     iterations=    15 aa    -0.310751         2.31211         1.22944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27464872     iterations=     7 aa      2.12374        -1.78917        0.588468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57847442     iterations=    11 aa     0.185066        0.849326        0.842264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88898204     iterations=    24 aa    -0.757185         2.12573       -0.380759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69253224     iterations=    13 aa      2.32870        0.325419         1.12617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27464872     iterations=     6 aa    -0.419254        0.406203         1.69048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88898204     iterations=    15 aa     -2.35931        0.217954        0.822426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56858050     iterations=     7 aa     0.622787E-01   -0.213842         1.77044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88898204     iterations=    16 aa     -1.74528         1.40105        0.219567    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96988097     iterations=     7 aa    -0.467331        -1.01352        0.677904    
guidesymopt> BEST orientation guidesym value     -20.96988097     for aa      2.126071643        -1.246381197        -1.439049381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1567696     RMS=    0.5392524446E-02
guidesymcheck> mean and sd:         0.4660567556        0.4074506200 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      61        1.6966738573        1.6966738573       -3.8133580338
      58        1.8476704854        1.8476704854       -3.5414594096
       1        1.8901619820        1.8901619820       -3.6941722333
guidesymcheck> suggest replacing atom        1 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35859 E=     -118.7436624527 steps=  134 RMS= 0.77444E-02                               t=     2178.8
guidesymcheck> suggest replacing atom       61 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35860 E=     -120.1573640080 steps=   52 RMS= 0.60693E-02                               t=     2178.8
guidesymcheck> mean and sd:         0.4436873333        0.3473038071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4950143809        3.3426848664       -3.5379272077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35861 E=    -119.293551138742     steps=  129 RMS= 0.66386E-02 Markov E=    -120.156769593951     t=     2178.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35862 E=    -120.128339355367     steps=  152 RMS= 0.55751E-02 Markov E=    -120.156769593951     t=     2179.0
guidesymopt> initial guidesym value for identity orientation=    -20.54383844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09125007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71767264     iterations=    10 aa    -0.187187        -2.12495        -1.23287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97687802     iterations=    11 aa     -2.10871        -1.00658       -0.597165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97687802     iterations=    22 aa    -0.866834        -2.09642        0.168052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49810148     iterations=     7 aa    -0.699867E-01    0.385794         2.90369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31928291     iterations=    11 aa     -1.60352         1.31000       -0.773664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59472071     iterations=    11 aa    -0.573582        -1.62251         1.58936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97687802     iterations=    14 aa     0.391506        0.787725        0.166640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97516730     iterations=     8 aa     -2.18509       -0.811808       -0.593193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71767264     iterations=     8 aa     -1.30519        0.850157E-01     1.09970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35730484     iterations=     9 aa     0.797293        -1.27843       -0.841210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04283427     iterations=     9 aa     -2.22941        -1.19793         1.40352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59472071     iterations=    18 aa    -0.975208         2.31529         2.27148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47679413     iterations=     7 aa     0.344193         1.26269       -0.261181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49810148     iterations=     5 aa    -0.851363E-01    0.390968         2.97251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07043821     iterations=    18 aa     -2.32602        0.398769        0.675331    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97687802     iterations=    24 aa     -2.52640        0.161739        -1.05158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89073767     iterations=    14 aa    -0.150855        0.847977E-01    -2.12754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07043821     iterations=    15 aa     0.366398       -0.813431       -0.601688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89073767     iterations=    10 aa    -0.128560       -0.612898E-01   -0.217482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88998101     iterations=    21 aa     0.750549        -2.14803       -0.475770    
guidesymopt> BEST orientation guidesym value     -21.09125007     for aa     -1.157887002        0.7237842783E-01    -1.254144281     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1283394     RMS=    0.5575087300E-02
guidesymcheck> mean and sd:         0.4296604842        0.3154792175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5416105839        1.5416105839       -3.7322689015
guidesymcheck> mean and sd:         0.4419062905        0.3287313184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35863 E=    -119.487147900847     steps=   88 RMS= 0.67975E-02 Markov E=    -120.128339355367     t=     2179.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35864 E=    -119.394615885869     steps=   85 RMS= 0.77792E-02 Markov E=    -120.128339355367     t=     2179.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35865 E=    -120.073459913786     steps=   92 RMS= 0.65265E-02 Markov E=    -120.128339355367     t=     2179.1
guidesymopt> initial guidesym value for identity orientation=    -20.26158679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16139994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76117853     iterations=     7 aa     -2.97794        0.530114        0.361596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76117853     iterations=     8 aa     0.177395       -0.200893         1.02914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36805869     iterations=     6 aa     0.756283        -1.61031       -0.492304E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26035498     iterations=     7 aa     -1.21544        0.294528        -1.61435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91999575     iterations=    14 aa    -0.380016         2.04191        0.656324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51516335     iterations=     8 aa    -0.326347         1.37747         2.20997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56132973     iterations=     7 aa    -0.797885         1.95617        0.136583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37989584     iterations=     9 aa     -1.12574        -1.78947        0.840290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18202396     iterations=    11 aa     0.940905       -0.152868         1.28665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62626837     iterations=    11 aa     0.818710         1.62448         1.27944    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26035498     iterations=    11 aa     0.363720        -1.31312         2.04668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37989584     iterations=     9 aa     -1.10603         2.30021        -1.61559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33171234     iterations=     9 aa     -2.35154         1.83088       -0.580914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81650019     iterations=     8 aa    -0.194277        0.903279        -1.26920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76117853     iterations=    10 aa     0.496225         2.85746       -0.137827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23226355     iterations=    13 aa     -2.91992       -0.505955       -0.927418E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26035498     iterations=    13 aa      2.16458       -0.118059       -0.883326    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03720734     iterations=    22 aa      2.83967         1.29614        -1.59782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83310680     iterations=    10 aa    -0.602803E-01   -0.184861         1.33029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81650019     iterations=    11 aa    -0.940322       -0.869314E-01     1.43966    
guidesymopt> BEST orientation guidesym value     -21.26035498     for aa      2.164582773       -0.1180593198       -0.8833260624     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0734599     RMS=    0.6526514287E-02
guidesymcheck> mean and sd:         0.3919964209        0.2799836195 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4163655157        0.3218845500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5887847922        2.0988783358       -3.7717724051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35866 E=    -118.702511843164     steps=  115 RMS= 0.62667E-02 Markov E=    -120.073459913786     t=     2179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35867 E=    -119.265782650503     steps=  102 RMS= 0.78641E-02 Markov E=    -120.073459913786     t=     2179.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35868 E=    -119.976813026119     steps=  176 RMS= 0.58890E-02 Markov E=    -120.073459913786     t=     2179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35869 E=    -119.702441231745     steps=   92 RMS= 0.77405E-02 Markov E=    -120.073459913786     t=     2179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35870 E=    -120.157871257306     steps=  102 RMS= 0.70466E-02 Markov E=    -120.073459913786     t=     2179.5
guidesymopt> initial guidesym value for identity orientation=    -20.43500071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35940922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.27378529     iterations=    23 aa     -1.05193        0.819397        -2.38476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12329333     iterations=    11 aa     0.222302         2.00729        0.286293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74286943     iterations=    10 aa    -0.344218E-01   -0.173629         1.26606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55790120     iterations=    12 aa     -2.11329       -0.564106        0.533139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74500198     iterations=     9 aa     0.675815         1.78865         1.91162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52116581     iterations=     4 aa    -0.191691       -0.664125        0.203974    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.35940922     iterations=    13 aa      1.04295        -1.27471        -3.19097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.26112943     iterations=     9 aa     -2.19432        0.758667        0.513635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40320333     iterations=    13 aa     -1.58969         1.17088         1.88765    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12329333     iterations=    10 aa    -0.517820        -1.01217       -0.245684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53600140     iterations=     8 aa    -0.456126         1.54424        0.374816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96366005     iterations=     9 aa     -1.03350        0.168438         1.11538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74286943     iterations=     9 aa      1.95581        -2.45932       -0.259820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81843088     iterations=    18 aa    -0.693320        0.450607        0.113460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27378529     iterations=    10 aa     0.448224         2.21216        0.786596    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35940922     iterations=    11 aa      1.23848        -2.19702         1.14901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26112943     iterations=    12 aa     0.776341         2.39971        -1.02590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.26112943     iterations=    12 aa     -2.33380        -1.33034         1.22249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26112943     iterations=    17 aa     0.404202       -0.786034       -0.503810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81220237     iterations=     7 aa    -0.362153       -0.165162        -3.18802    
guidesymopt> BEST orientation guidesym value     -21.35940922     for aa      1.042947532        -1.274706631        -3.190965297     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1578713     RMS=    0.7046570411E-02
guidesymcheck> mean and sd:         0.3859018564        0.2833569971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.2840006114        1.2840006114       -3.7164571370
guidesymcheck> mean and sd:         0.3875958972        0.2813383244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2807571535        2.4714162702       -3.4464803232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35871 E=    -120.155232025926     steps=  153 RMS= 0.79417E-02 Markov E=    -120.157871257306     t=     2179.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35872 E=    -119.644060842033     steps=  108 RMS= 0.67431E-02 Markov E=    -120.155232025926     t=     2179.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35873 E=    -120.122379150709     steps=   74 RMS= 0.68117E-02 Markov E=    -120.155232025926     t=     2179.7
guidesymopt> initial guidesym value for identity orientation=    -20.30331236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63769953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56610060     iterations=     8 aa    -0.741863        -1.89374         1.59303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.24466122     iterations=    21 aa     0.431580        -1.12745         2.14948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24134518     iterations=     6 aa     -1.25515        -1.57529        -1.13741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21111611     iterations=    14 aa     -2.25274         1.92375         1.63162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42980252     iterations=    20 aa    -0.204947        0.343707         2.08090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38757290     iterations=     8 aa     -2.06455        -1.74807        0.381127E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.63769953     iterations=    12 aa    -0.776861        0.971774         2.25120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91628757     iterations=    16 aa    -0.844380         2.35113       -0.415906    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.63769953     iterations=    12 aa      1.37299        -2.08163         1.19654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33143911     iterations=     8 aa      1.11795         2.00256       -0.834965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91973950     iterations=    28 aa     0.131415       -0.828326        -1.08829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91628757     iterations=     9 aa     0.813903         2.58764       -0.882399    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.63769953     iterations=     9 aa    -0.688880        0.994292         2.13353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91628757     iterations=    14 aa     -1.69806         1.76903       -0.540487E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24466122     iterations=     7 aa     -1.04374       -0.237656E-01    -1.33094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95815594     iterations=    19 aa    -0.311095        -2.30829        -1.09517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95815594     iterations=    11 aa     0.101095         1.18036        -1.65468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95815594     iterations=    17 aa      1.80010        -1.10649        0.220297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38757290     iterations=    13 aa     -2.03567         2.23866       -0.668613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80956184     iterations=    10 aa      2.34812        0.202201        -1.27556    
guidesymopt> BEST orientation guidesym value     -21.63769953     for aa      1.372992741        -2.081631252         1.196538468     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1223792     RMS=    0.6811663022E-02
guidesymcheck> mean and sd:         0.3438683288        0.3099549164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3485535050        1.3485535050       -3.1644637658
guidesymcheck> mean and sd:         0.3349262873        0.3173104725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8745851171        2.5248549135       -3.6986873682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35874 E=    -118.604539272860     steps=   74 RMS= 0.68908E-02 Markov E=    -120.122379150709     t=     2179.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35875 E=    -119.563925303165     steps=  138 RMS= 0.72013E-02 Markov E=    -120.122379150709     t=     2179.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35876 E=    -119.897225429903     steps=  107 RMS= 0.58056E-02 Markov E=    -120.122379150709     t=     2180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35877 E=    -118.729416236346     steps=   93 RMS= 0.51424E-02 Markov E=    -120.122379150709     t=     2180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35878 E=    -120.123566041497     steps=   57 RMS= 0.69523E-02 Markov E=    -120.122379150709     t=     2180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35879 E=    -118.317777708579     steps=   96 RMS= 0.64521E-02 Markov E=    -120.123566041497     t=     2180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35880 E=    -120.165926949459     steps=   77 RMS= 0.66687E-02 Markov E=    -120.123566041497     t=     2180.2
guidesymopt> initial guidesym value for identity orientation=    -20.15364216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54786257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.47062854     iterations=    10 aa     -1.02642        0.853882         2.54386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99415971     iterations=    14 aa     -1.09183       -0.155556       -0.891001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13711332     iterations=    12 aa      2.34551       -0.822061        -1.16563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74858668     iterations=    17 aa    -0.602746        0.851495       -0.399527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62018063     iterations=    10 aa    -0.909391       -0.580089         2.24394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42068317     iterations=    13 aa      1.74430         1.02881        -1.68367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29933410     iterations=    16 aa      1.03363         2.76884        0.415570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13711332     iterations=    49 aa     -1.17324         2.27550         1.26256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35673587     iterations=     9 aa      2.39601        -1.96555       -0.152395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42068317     iterations=    10 aa      2.15141        0.582081        -1.98626    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.47062854     iterations=    13 aa    -0.909113        0.901773         2.39787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54786257     iterations=    17 aa     -1.05584         1.92561        0.388502E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23243236     iterations=    10 aa      1.17281        0.918816        -1.83923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44714248     iterations=    14 aa    -0.837726        0.298665        -2.63990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74345158     iterations=     8 aa      1.11484        0.497020E-02     1.23928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39557434     iterations=     9 aa     0.758940        0.788906         1.73359    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.47062854     iterations=    11 aa     -2.18421       -0.720448       -0.777618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86450422     iterations=    11 aa     0.459590       -0.547215       -0.282001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40307064     iterations=    11 aa     -1.34016        -1.31680         1.20845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13711332     iterations=     8 aa     0.125492        -1.08027         1.63494    
guidesymopt> BEST orientation guidesym value     -21.47062854     for aa    -0.9091130505        0.9017732481         2.397873889     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1659269     RMS=    0.6668666692E-02
guidesymcheck> mean and sd:         0.3546894825        0.3547518274 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.4388219500        1.4388219500       -3.6604622616
      58        2.0463422907        2.0463422907       -3.7252910671
guidesymcheck> suggest replacing atom       58 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35881 E=     -119.1758535654 steps=   82 RMS= 0.74684E-02                               t=     2180.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35882 E=     -119.4149939910 steps=  107 RMS= 0.67226E-02                               t=     2180.3
guidesymcheck> mean and sd:         0.3634582317        0.3313547628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4096406740        2.3361382778       -3.5449223812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35883 E=    -119.562906585173     steps=   80 RMS= 0.70779E-02 Markov E=    -120.165926949459     t=     2180.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35884 E=    -119.942927011496     steps=   89 RMS= 0.51706E-02 Markov E=    -120.165926949459     t=     2180.4
guidesymopt> initial guidesym value for identity orientation=    -20.13402178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43136604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27216002     iterations=     8 aa     -1.40765       -0.308653        -2.73083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26818276     iterations=     8 aa     -1.15638        0.740182        0.708747    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43136604     iterations=    15 aa     0.973838        0.321974        -1.22435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82586132     iterations=     9 aa     0.984508       -0.159589         1.16023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85226443     iterations=    10 aa      2.39879        0.213085        0.715705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31971674     iterations=     7 aa    -0.234249        -1.50035        0.410731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90204621     iterations=    13 aa      1.06049        -2.82530        -1.60513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19829487     iterations=    14 aa     0.335776        -1.21765        0.634693    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.43136604     iterations=    12 aa    -0.322946         1.03477         1.62205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89659336     iterations=     9 aa     0.859844         1.17050        -2.55947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43419357     iterations=     9 aa      1.31388        -2.59331        0.358953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50631091     iterations=    15 aa     0.711284         2.86045        0.260569E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72490995     iterations=    16 aa     -1.71780         1.68502         1.33327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36584409     iterations=    11 aa     0.665681        -1.83900        0.664336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46041106     iterations=     6 aa    -0.627543        -1.00859         1.59923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48617544     iterations=    20 aa     -1.07064        -1.29913        -1.22418    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85226443     iterations=    12 aa     0.429126         1.05352        -2.44669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88987663     iterations=    18 aa     -1.10564       -0.178154        -1.34071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89659336     iterations=    11 aa     0.748295        -2.03241       -0.553296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89659336     iterations=    11 aa      1.89000         1.95462         1.53249    
guidesymopt> BEST orientation guidesym value     -21.43136604     for aa     0.9738376812        0.3219738046        -1.224348389     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9429270     RMS=    0.5170567293E-02
guidesymcheck> mean and sd:         0.3543167138        0.3404794985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.2483908588        2.2483908588       -3.6457757619
guidesymcheck> mean and sd:         0.3749779005        0.3181260974 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35885 E=    -120.197560654798     steps=  196 RMS= 0.76858E-02 Markov E=    -119.942927011496     t=     2180.5
guidesymopt> initial guidesym value for identity orientation=    -20.46669313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02848441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90463883     iterations=    16 aa    -0.236196        -1.05928        0.325650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47393116     iterations=    11 aa     -2.05978        -1.70220         1.37819    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79854215     iterations=    10 aa    -0.625034        0.102374        0.162681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.47393116     iterations=     8 aa      1.08635        0.523502         2.14112    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.47393116     iterations=    15 aa     0.396565       -0.905663       -0.780773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15583708     iterations=     9 aa      2.23668        -1.07111        -1.26787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55570338     iterations=     9 aa      2.61505        -1.56042        0.510482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77067068     iterations=     7 aa     0.639285E-01   -0.172901         2.10346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14355377     iterations=    14 aa     0.238699E-01     1.13511        -1.52864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15583708     iterations=     9 aa     -1.11197         2.27580         1.33329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48863122     iterations=     7 aa     0.792768       -0.283453E-01   -0.622526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79638520     iterations=    10 aa      1.54084        0.821620        0.176062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15465235     iterations=    13 aa     0.575245E-02    -1.20915         1.45594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66518424     iterations=    11 aa     0.609503         1.62432       -0.716170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66518424     iterations=    12 aa     -1.71322        0.855894         1.42747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73267628     iterations=     7 aa      2.78102       -0.330022       -0.115435E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.54684596     iterations=     9 aa     -2.22383         1.76063        -1.55519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99510660     iterations=    17 aa     0.562363       -0.439605        0.117638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14355377     iterations=    22 aa    -0.141829        -2.30748       -0.994710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14355377     iterations=    12 aa     -1.05298        -1.06723         2.69668    
guidesymopt> BEST orientation guidesym value     -21.54684596     for aa     -2.223831563         1.760626795        -1.555185903     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1975607     RMS=    0.7685776287E-02
guidesymcheck> mean and sd:         0.4155360989        0.3816880798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8104864520        1.8104864520       -3.2262156012
guidesymcheck> mean and sd:         0.4014193400        0.3592828848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8204493754        2.7878680796       -3.6004730626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35886 E=    -119.584716555904     steps=  108 RMS= 0.76790E-02 Markov E=    -120.197560654798     t=     2180.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35887 E=    -120.039403661468     steps=   79 RMS= 0.63191E-02 Markov E=    -120.197560654798     t=     2180.7
guidesymopt> initial guidesym value for identity orientation=    -20.77994865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37505245    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43461771     iterations=     7 aa      1.86183         1.06860       -0.152824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02872989     iterations=    18 aa      1.83281         2.39290       -0.436101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88436288     iterations=    15 aa    -0.448370         2.60458        -1.24544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11701778     iterations=     5 aa    -0.438940        0.494155        -1.06831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.66167577     iterations=    12 aa     0.919567       -0.352339        0.718588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14516814     iterations=     9 aa     -2.40643        0.551744        0.415284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92125038     iterations=    11 aa     -2.57026         1.43504        0.754434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.43461771     iterations=    13 aa      2.11486        0.530799       -0.469783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.48384898     iterations=     7 aa      1.96359        -1.58561        -1.56735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92125038     iterations=    13 aa    -0.329451       -0.407397       -0.733197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25993091     iterations=     9 aa    -0.867084         1.55246        -1.68785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25993091     iterations=    16 aa     0.510667         1.99153         1.84577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.48384898     iterations=    19 aa     0.207441E-01     2.18277         1.01390    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.80007128     iterations=    13 aa     -1.98039       -0.971946       -0.620281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86202633     iterations=    19 aa     -1.19554        -2.56431       -0.126338E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97741055     iterations=     8 aa      1.01680        -2.80547       -0.396680    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.80007128     iterations=     9 aa      1.32255        -2.06660         1.22397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08120839     iterations=    16 aa    -0.137001       -0.799705E-01   -0.317315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.43461771     iterations=    10 aa      1.57811        -2.31833        -1.52762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98819234     iterations=     9 aa     -1.72515       -0.993129         1.72149    
guidesymopt> BEST orientation guidesym value     -21.80007128     for aa     -1.980388129       -0.9719458664       -0.6202814213     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0394037     RMS=    0.6319099148E-02
guidesymcheck> mean and sd:         0.4221325080        0.3723738702 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4229342454        0.3668348542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6568340767        2.5788766252       -3.5935385709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35888 E=    -120.215206241717     steps=  126 RMS= 0.71049E-02 Markov E=    -120.039403661468     t=     2180.8
guidesymopt> initial guidesym value for identity orientation=    -20.61971462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97129341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82817691     iterations=    19 aa      2.64289        -1.04330       -0.130813    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97129341     iterations=     7 aa    -0.635037         1.30058       -0.577074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92323996     iterations=     7 aa     -1.49014        0.547906       -0.558849    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41770042     iterations=     8 aa     0.440742E-01    0.931684         1.02055    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41713172     iterations=    10 aa      2.17240         1.56855         1.34318    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41713172     iterations=    11 aa      2.37761        0.361745        0.983643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58625728     iterations=     8 aa    -0.783415E-01   -0.688667        0.137231    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41770042     iterations=    18 aa    -0.426958        0.960027         1.87239    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41764032     iterations=     7 aa      1.12895        0.443775         2.19492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62495648     iterations=     8 aa     -2.04591        0.975456        0.979570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75867324     iterations=     8 aa    -0.138433        -1.55434       -0.187292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54189995     iterations=    13 aa    -0.471155       -0.354940        -2.18980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92323996     iterations=    18 aa    -0.837130        -1.64351         1.65789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68694285     iterations=    10 aa     0.412729E-01   -0.244980        -1.08116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30056281     iterations=    10 aa      2.11425       -0.899016        -1.35324    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.41770042     iterations=    23 aa     0.477158E-01    0.930859         1.01325    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41770042     iterations=    14 aa    -0.409320        -2.25397        0.440999    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.41713172     iterations=     9 aa     -1.07199       -0.181805         1.74620    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41770042     iterations=     7 aa      1.11122       -0.343375        -2.33519    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41770042     iterations=    14 aa     0.849001        0.386204        -1.02043    
guidesymopt> BEST orientation guidesym value     -21.41770042     for aa      1.111216278       -0.3433749959        -2.335187046     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -120.2152062     RMS=    0.7104886363E-02
guidesymcheck> mean and sd:         0.4593130579        0.4054411390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8251941332        1.8251941332       -3.5334552557
guidesymcheck> mean and sd:         0.4628926686        0.4098988699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0280221856        3.1133214038       -3.4633138614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35889 E=    -120.279951496934     steps=   56 RMS= 0.63263E-02 Markov E=    -120.215206241717     t=     2180.9
guidesymopt> initial guidesym value for identity orientation=    -20.53134252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86207769    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26444076     iterations=     9 aa    -0.384450E-01    -2.28472       -0.889263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86207769     iterations=     7 aa     0.203971E-01    -1.87002        -1.12487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63725369     iterations=    11 aa     0.912977         1.32596        0.742791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49027121     iterations=     8 aa     -2.33476       -0.568154       -0.709817    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.49027121     iterations=    18 aa     0.409322        -2.39529        0.782306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63725369     iterations=     8 aa    -0.168352        -1.79865         1.48949    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46634847     iterations=    13 aa     -1.84366        0.463412        -1.95170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94267232     iterations=     6 aa     0.539211        -1.90370        -1.91132    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.49027121     iterations=    21 aa    -0.927961E-01    0.920160         1.34963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15659515     iterations=    16 aa     -1.24011        0.171750E-01    -1.27563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.26444076     iterations=    12 aa      2.32508        0.607945         1.14378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05337437     iterations=    13 aa      2.19472       -0.605751E-01   -0.666623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62135554     iterations=    22 aa      2.68656       -0.624893       -0.954107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15659515     iterations=     7 aa     -1.26734        0.183663        -1.49916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46634847     iterations=     6 aa      1.17552         1.16282       -0.393094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62135554     iterations=     7 aa      2.67424       -0.798708       -0.983958    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49027121     iterations=     8 aa     0.161385E-01    0.901398         1.12994    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49027121     iterations=    13 aa     0.945318        0.109510        -1.55628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41062924     iterations=    13 aa    -0.111460         1.64234        -2.20510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15659515     iterations=    13 aa     -1.27525        0.573788        -1.96638    
guidesymopt> BEST orientation guidesym value     -21.49027121     for aa     0.9453181870        0.1095098616        -1.556278034     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2799515     RMS=    0.6326337746E-02
guidesymcheck> mean and sd:         0.4335339969        0.3920640434 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384249070        0.3992021451 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9820919936        3.2252809561       -3.5774722040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35890 E=    -119.746738522869     steps=   99 RMS= 0.65819E-02 Markov E=    -120.279951496934     t=     2181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35891 E=    -120.280629569706     steps=   90 RMS= 0.55582E-02 Markov E=    -120.279951496934     t=     2181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35892 E=    -119.668464918761     steps=   89 RMS= 0.74591E-02 Markov E=    -120.280629569706     t=     2181.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35893 E=    -119.797532246118     steps=  149 RMS= 0.76598E-02 Markov E=    -120.280629569706     t=     2181.2
guidesymopt> initial guidesym value for identity orientation=    -20.86076555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90907844    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95968779     iterations=     9 aa    -0.253518        -2.05028         2.19089    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.65445333     iterations=    16 aa     -1.12908        0.933972        -2.51529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73441548     iterations=     7 aa     -2.03919       -0.922566         1.99881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.46840375     iterations=    15 aa     0.808457        0.564075       -0.517547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95968779     iterations=     7 aa     -1.44886        0.476259       -0.454999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.46840375     iterations=    12 aa    -0.480474         1.08031         1.98912    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.65445333     iterations=    17 aa      2.19001        -1.11018        -1.32922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92412524     iterations=     9 aa     -1.04073        0.562954        -1.25964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.39537923     iterations=    12 aa     -1.10309         1.87443       -0.353857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88056976     iterations=    10 aa     -1.66862        0.820334         2.17218    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.65445333     iterations=     8 aa     0.518784         2.11046        0.691164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.39537923     iterations=    11 aa     -1.85610         1.10870        0.223962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85843879     iterations=    11 aa     -1.54912        -1.02031        -1.77784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87210979     iterations=    12 aa     -2.42348        -2.11392       -0.137403    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.65445333     iterations=    18 aa    -0.601145E-01    -1.14796         1.38883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86636451     iterations=    10 aa      3.09202        0.727798       -0.338910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87210979     iterations=    11 aa    -0.405170E-01    0.140694        -2.34180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.46398479     iterations=    20 aa      1.85431        -2.35945        -1.48759    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.65445333     iterations=     8 aa      1.98394        0.767103       -0.452697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10060494     iterations=    13 aa      1.58449        -1.58597       -0.105457    
guidesymopt> BEST orientation guidesym value     -21.65445333     for aa     -1.129082725        0.9339720483        -2.515288443     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7975322     RMS=    0.7659786938E-02
guidesymcheck> mean and sd:         0.4268623800        0.3492208250 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3771386755        0.2718459353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.2213903947        1.4750858967       -3.1771708304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35894 E=    -119.514328141882     steps=  132 RMS= 0.59049E-02 Markov E=    -119.797532246118     t=     2181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35895 E=    -120.168142092625     steps=   84 RMS= 0.57134E-02 Markov E=    -119.797532246118     t=     2181.3
guidesymopt> initial guidesym value for identity orientation=    -20.87903469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58070965    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.58070965     iterations=    10 aa    -0.854622         2.21301         1.38257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.44208405     iterations=    14 aa     -2.45356         1.14977        -1.22458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95348899     iterations=     8 aa     0.226193        -1.28848        -2.46364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.22354723     iterations=    11 aa      2.25286        0.141762        0.687849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90097224     iterations=    10 aa      1.68995         1.01653        -1.41163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80710150     iterations=     7 aa     -1.04605         1.51981       -0.546506    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.58070965     iterations=     8 aa     -1.22167        0.158076E-02    -1.32580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.24001316     iterations=    12 aa     0.752216        -2.09378       -0.935276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.44208405     iterations=     9 aa    -0.592487        0.926924         2.23020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19528866     iterations=    16 aa    -0.541388       -0.893621        -2.43501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.37043160     iterations=     7 aa     -1.00973         1.99156       -0.465607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.37043160     iterations=    10 aa    -0.108545        -1.10303        -1.80064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55133740     iterations=    16 aa     0.230126        0.296568         2.59062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93267263     iterations=    10 aa     -2.11434       -0.445552        -1.40565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13032398     iterations=    21 aa      2.68068        -1.46272       -0.174746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85769376     iterations=    12 aa      1.38267       -0.570556         1.01582    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55133740     iterations=    11 aa     -1.99181        -2.27959        0.401511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13032398     iterations=    13 aa     -3.03831        -1.24233        0.129156E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08063869     iterations=     9 aa      1.29028         2.19992       -0.981470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15541403     iterations=    10 aa     -1.47006        0.283705E-01   -0.627683    
guidesymopt> BEST orientation guidesym value     -21.58070965     for aa     -1.231724865        0.8582777270        -2.338222744     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1681421     RMS=    0.5713387723E-02
guidesymcheck> mean and sd:         0.4377159512        0.3857698264 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.6839547902        1.6839547902       -2.9450112219
      14        1.9940395522        1.9940395522       -3.4348949428
guidesymcheck> suggest replacing atom       14 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35896 E=     -118.3495210075 steps=   59 RMS= 0.74238E-02                               t=     2181.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35897 E=     -119.4650198185 steps=   52 RMS= 0.75937E-02                               t=     2181.4
guidesymcheck> mean and sd:         0.4257289113        0.3400026745 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35898 E=    -118.922778461313     steps=   95 RMS= 0.56336E-02 Markov E=    -120.168142092625     t=     2181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35899 E=    -118.481443118259     steps=   80 RMS= 0.71825E-02 Markov E=    -120.168142092625     t=     2181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35900 E=    -119.991444235058     steps=   68 RMS= 0.63237E-02 Markov E=    -120.168142092625     t=     2181.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35901 E=    -120.371951463353     steps=   81 RMS= 0.78375E-02 Markov E=    -120.168142092625     t=     2181.6
guidesymopt> initial guidesym value for identity orientation=    -20.63575596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18366444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73733407     iterations=     8 aa    -0.895382        0.452255         1.31768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91678481     iterations=    15 aa     -1.50290        -2.90199       -0.820442E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04822240     iterations=    17 aa    -0.876136       -0.322503       -0.528184    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03886258     iterations=    11 aa      1.39454        -1.64304       -0.542082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98804165     iterations=    16 aa     0.764620        0.742628         1.37671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78256858     iterations=     9 aa    -0.582517         2.63127        0.380279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03886258     iterations=    12 aa     0.209831        -2.37438        -1.19218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89422701     iterations=    10 aa     -1.74353        0.993227         1.54390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97640632     iterations=    15 aa     0.538608E-01     1.09644        -1.80820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89422701     iterations=    10 aa      1.89780       -0.346986         2.20657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85796774     iterations=    26 aa     -1.02135        -2.40465         2.04574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78256858     iterations=    11 aa     0.263863         2.63639        0.177088    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33675638     iterations=     9 aa     -1.25621       -0.203412E-01    -1.63259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68040035     iterations=    13 aa      1.22324        -2.28864       -0.129611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03886258     iterations=    26 aa      2.13829        0.555077        0.773994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18222088     iterations=    15 aa    -0.493175E-01    -2.29058        0.701907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68040035     iterations=    11 aa     0.254636        -2.63577       -0.405979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03886258     iterations=    13 aa     0.912554         2.64567         1.58797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98804165     iterations=     9 aa    -0.953710        -2.29759         1.20831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68040035     iterations=     8 aa    -0.448560        0.332815        0.515171    
guidesymopt> BEST orientation guidesym value     -21.33675638     for aa     -1.256208108       -0.2034123438E-01    -1.632587988     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3719515     RMS=    0.7837488324E-02
guidesymcheck> mean and sd:         0.4192274111        0.3365593208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8248882061        1.8248882061       -3.1261109479
guidesymcheck> mean and sd:         0.4594120778        0.4403916077 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.7865235959        2.7260493941       -3.6640434811
      62        2.4456965044        2.7348185111       -3.4712038524
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35902 E=     -119.9218399608 steps=   53 RMS= 0.68715E-02                               t=     2181.7
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35903 E=     -118.9305979622 steps=   46 RMS= 0.70813E-02                               t=     2181.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35904 E=    -118.994556311223     steps=  109 RMS= 0.62988E-02 Markov E=    -120.371951463353     t=     2181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35905 E=    -120.111580998927     steps=   83 RMS= 0.77101E-02 Markov E=    -120.371951463353     t=     2181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35906 E=    -120.396993528290     steps=   87 RMS= 0.77629E-02 Markov E=    -120.371951463353     t=     2181.9
guidesymopt> initial guidesym value for identity orientation=    -20.69150240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13437955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41546043     iterations=     9 aa      2.42306         1.00218        0.522556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87441109     iterations=    18 aa      2.62473        0.300576E-01   -0.902539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88266242     iterations=     6 aa    -0.165724        0.702200E-01    -1.65805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55897898     iterations=    14 aa    -0.468575       -0.136852         2.62687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98370281     iterations=     8 aa    -0.176382        -1.71831         1.68363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13034629     iterations=    11 aa    -0.483957        -2.16454        0.510214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76969574     iterations=    13 aa      1.23945        -2.84272        0.130725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57753922     iterations=     9 aa     -1.69120        -1.90732        -1.68204    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88525863     iterations=     9 aa     0.212305E-02    -1.90652        0.304182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10774614     iterations=    17 aa     0.975646        0.779743         2.45768    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13437955     iterations=    24 aa    -0.175455        -1.19999         1.16980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91745038     iterations=     9 aa      1.61587        -2.24601        -1.41466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98370281     iterations=     9 aa      1.37318        0.979541        0.333325    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19927902     iterations=    14 aa     0.772068        0.412864       -0.776822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78650197     iterations=    12 aa      1.92998        0.778200         1.56544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01495371     iterations=    11 aa     -1.61494        -2.33417        -1.47940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01495371     iterations=    18 aa    -0.601423        0.778404       -0.684011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11026518     iterations=    23 aa     -2.18186        0.758230        0.344904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08153474     iterations=    16 aa      2.61051         1.47860        -1.53726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98370281     iterations=    15 aa     0.828227         1.58136         1.02284    
guidesymopt> BEST orientation guidesym value     -21.19927902     for aa     0.7720678823        0.4128640897       -0.7768221114     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3969935     RMS=    0.7762883863E-02
guidesymcheck> mean and sd:         0.5012825764        0.4280398190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.0586719549        2.0586719549       -2.9613272368
guidesymcheck> mean and sd:         0.4695662266        0.3624723355 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35907 E=    -118.222380361692     steps=  114 RMS= 0.76029E-02 Markov E=    -120.396993528290     t=     2182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35908 E=    -119.358961755665     steps=   91 RMS= 0.59219E-02 Markov E=    -120.396993528290     t=     2182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35909 E=    -120.413768828230     steps=  130 RMS= 0.78241E-02 Markov E=    -120.396993528290     t=     2182.1
guidesymopt> initial guidesym value for identity orientation=    -20.62680387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68702006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78465165     iterations=    10 aa    -0.747332       -0.306260        -1.32462    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78465165     iterations=    11 aa    -0.430478       -0.611988       -0.244544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71013739     iterations=    14 aa     0.606359         2.32345       -0.722622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62525331     iterations=    18 aa     0.325360         1.90595         2.06165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69949346     iterations=     8 aa     0.175353E-01    0.948445E-01     1.16410    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15136353     iterations=    28 aa    -0.245117        -1.01666        -2.14076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62525331     iterations=    20 aa     0.774600         1.56262         1.66512    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16869044     iterations=    11 aa     0.890085        0.508174       -0.672376    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75692050     iterations=     8 aa     0.138704        -1.85524        -1.07324    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23513032     iterations=     9 aa     -1.30282        -1.90049        0.698299E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48910379     iterations=     6 aa     -1.87062       -0.227487        -1.20081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78465165     iterations=     9 aa    -0.817236       -0.195605        -1.61434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44506429     iterations=     9 aa    -0.403526        0.554572        -1.50769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62525331     iterations=     9 aa     0.560178        -1.81998        -2.01178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68702006     iterations=    11 aa     -1.92475        0.224495         1.07220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36655613     iterations=    10 aa     0.348330E-01   -0.586233         2.73149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97569735     iterations=    18 aa     0.588443         1.12500        -2.39526    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23513032     iterations=     9 aa     -2.52373        0.442009        -1.00438    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98039765     iterations=     7 aa      1.52169        -1.23887        -1.58320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98039765     iterations=     8 aa     -1.31211       -0.668799        0.907145E-01
guidesymopt> BEST orientation guidesym value     -21.23513032     for aa     -2.523731439        0.4420085864        -1.004384861     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4137688     RMS=    0.7824064078E-02
guidesymcheck> mean and sd:         0.4432891983        0.3394413120 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4808755052        0.3970170099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6814619068        2.8917338912       -3.1249971268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35910 E=    -119.882611832550     steps=  142 RMS= 0.69416E-02 Markov E=    -120.413768828230     t=     2182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35911 E=    -120.066404004475     steps=  168 RMS= 0.73184E-02 Markov E=    -120.413768828230     t=     2182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35912 E=    -120.396486669549     steps=   79 RMS= 0.68346E-02 Markov E=    -120.413768828230     t=     2182.3
guidesymopt> initial guidesym value for identity orientation=    -20.68305170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16596090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90191733     iterations=     8 aa     -1.13605         1.49378        -1.42477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85936589     iterations=     8 aa      1.08836         1.56465         2.40761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72228731     iterations=     8 aa      1.46078       -0.136027         1.34370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87985084     iterations=     9 aa    -0.881011        -1.04139        0.721320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77453642     iterations=    11 aa     0.112761       -0.218276E-01    -2.11490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92138596     iterations=     8 aa     -2.25049       -0.290805        -1.52937    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20943072     iterations=    26 aa    -0.834876        -2.16474        0.320170    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21485514     iterations=    16 aa     0.890541       -0.469929E-01     1.12770    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21485514     iterations=    13 aa     0.100909         2.50221       -0.916015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87985084     iterations=    13 aa      1.82676       -0.767639        -1.15460    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87678308     iterations=     7 aa    -0.779793E-01   -0.151066         1.17203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16596090     iterations=    10 aa    -0.272266         2.20154         1.12569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61322624     iterations=    14 aa     -1.54717        0.801149         1.18854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94560059     iterations=     6 aa    -0.997071        0.609024        -2.06551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87678308     iterations=    13 aa    -0.461021E-01   -0.172991         1.60305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20943072     iterations=    18 aa    -0.368416E-01    -2.39612        0.663385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50286080     iterations=     7 aa    -0.426755       -0.691626         1.65452    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21485514     iterations=    11 aa      1.28869         2.42954        -1.21368    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21485514     iterations=    15 aa     0.205717         2.51432       -0.948859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61322624     iterations=     7 aa     0.823985         1.54361        -1.21712    
guidesymopt> BEST orientation guidesym value     -21.21485514     for aa      1.288688143         2.429544101        -1.213677013     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3964867     RMS=    0.6834553158E-02
guidesymcheck> mean and sd:         0.4509349028        0.2867322399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4179464379        0.2499924811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.2010947441        1.9729840764       -3.1481108469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35913 E=    -120.397128403112     steps=   69 RMS= 0.57291E-02 Markov E=    -120.396486669549     t=     2182.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35914 E=    -119.911892116900     steps=  132 RMS= 0.76951E-02 Markov E=    -120.397128403112     t=     2182.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35915 E=    -119.062994166184     steps=  148 RMS= 0.77974E-02 Markov E=    -120.397128403112     t=     2182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35916 E=    -119.996628073656     steps=   82 RMS= 0.68331E-02 Markov E=    -120.397128403112     t=     2182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35917 E=    -120.372117600918     steps=   90 RMS= 0.72693E-02 Markov E=    -120.397128403112     t=     2182.7
guidesymopt> initial guidesym value for identity orientation=    -20.71881718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27783801    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27783801     iterations=    10 aa     -1.95935         2.06508        -1.59334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.11118698     iterations=     7 aa     -1.04039       -0.914221         2.70812    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.41698207     iterations=    20 aa     -1.41645         1.84468       -0.301917    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91372988     iterations=    11 aa      1.68414       -0.612580        0.718626    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41698207     iterations=     9 aa     0.888880        0.474370E-02     1.17136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09351931     iterations=     8 aa      2.19605       -0.787742         1.75042    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41698207     iterations=    31 aa     0.287136       -0.840955        -1.16857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87131468     iterations=     9 aa    -0.258985        -2.49413        -1.37561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97581304     iterations=    11 aa     0.543239       -0.868297         2.13986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93719648     iterations=     9 aa    -0.568220        -1.94325         1.81145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91404108     iterations=     9 aa    -0.372208        0.940327       -0.102810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07820398     iterations=     6 aa     -2.50529        0.875297E-01   -0.675132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87678861     iterations=    10 aa    -0.803013        -1.38413       -0.976499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81709564     iterations=    20 aa      1.82479        -2.70187        0.869666E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09351931     iterations=    15 aa     0.718937         1.12683       -0.697063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83819416     iterations=    12 aa      2.94978        0.354887        0.443541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91404108     iterations=    12 aa     0.498183         1.02948        -1.59811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66265497     iterations=     9 aa    -0.156950       -0.872617         2.85770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93719648     iterations=    13 aa     -1.11773         1.46546        -1.40735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11118698     iterations=    12 aa      2.15376       -0.661412        0.547340    
guidesymopt> BEST orientation guidesym value     -21.41698207     for aa     -1.416449140         1.844678266       -0.3019168922     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3721176     RMS=    0.7269292243E-02
guidesymcheck> mean and sd:         0.4187874790        0.2897151302 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4098787281        0.2800503690 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3358410719        1.9766359120       -3.1806077412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35918 E=    -120.307715852507     steps=   80 RMS= 0.77485E-02 Markov E=    -120.372117600918     t=     2182.8
guidesymopt> initial guidesym value for identity orientation=    -20.65959607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71038968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60200155     iterations=     6 aa    -0.426779        0.967922E-01     1.27107    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15120801     iterations=    13 aa    -0.796196       -0.711338       -0.971121E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35948568     iterations=     8 aa     -1.00145        0.258840         2.49189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35948568     iterations=     7 aa      2.58688       -0.849423         1.04767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71038968     iterations=     8 aa      2.06813         2.46943        0.355131E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74725296     iterations=     6 aa      1.32004         1.04078        0.293061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83524025     iterations=     6 aa      2.09244        0.501393        0.740949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63907721     iterations=     8 aa      1.54006        0.592768        -1.01228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72668594     iterations=    15 aa     -1.61355         1.41277         1.44667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74725296     iterations=     9 aa     -1.27775       -0.725504        0.699991E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60615467     iterations=    12 aa     0.132824         3.04002       -0.298909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57064154     iterations=    15 aa    -0.791496        0.677255        0.670210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99275016     iterations=     9 aa      2.98357        -1.01233         1.45382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77993562     iterations=     9 aa    -0.189726        0.636362E-01    -2.90146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33694525     iterations=    10 aa    -0.472024       -0.512481         1.80771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72668594     iterations=     7 aa     0.596097         1.74842       -0.112108    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15120801     iterations=    12 aa     -1.18784        0.882397        -2.47703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33694525     iterations=     8 aa      2.54034        0.159810        0.135443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71038968     iterations=    11 aa     0.845926E-01    0.340731E-01    -1.52021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71038968     iterations=    15 aa     0.882208E-01    0.289853E-01    -1.65104    
guidesymopt> BEST orientation guidesym value     -21.15120801     for aa     -1.187836036        0.8823973122        -2.477027693     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3077159     RMS=    0.7748543834E-02
guidesymcheck> mean and sd:         0.4082184790        0.2622919886 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4366033838        0.3001587016 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35919 E=    -120.289707209732     steps=   87 RMS= 0.73823E-02 Markov E=    -120.307715852507     t=     2182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35920 E=    -120.131999477964     steps=   80 RMS= 0.43191E-02 Markov E=    -120.307715852507     t=     2182.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35921 E=    -119.356348866141     steps=   91 RMS= 0.67032E-02 Markov E=    -120.307715852507     t=     2183.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35922 E=    -119.817699945623     steps=  147 RMS= 0.69740E-02 Markov E=    -120.307715852507     t=     2183.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35923 E=    -120.299469839772     steps=   98 RMS= 0.54798E-02 Markov E=    -120.307715852507     t=     2183.1
guidesymopt> initial guidesym value for identity orientation=    -20.52313736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95882919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65483380     iterations=    11 aa    -0.892616        -2.03289        0.223339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80786909     iterations=    12 aa    -0.780723        0.495452        0.493791E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44759261     iterations=    17 aa    -0.454311       -0.469569E-02     1.60933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45107486     iterations=     8 aa     -2.04960       -0.673698        0.239634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70354214     iterations=    10 aa    -0.272036        0.887894         2.23746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82621103     iterations=    10 aa      1.97696         2.01241         1.31093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33069411     iterations=     7 aa     0.565626        -2.14473       -0.630212E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65483380     iterations=     8 aa     0.753057        0.569905       -0.569375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55192394     iterations=    16 aa      1.47966        0.751563       -0.161719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80786909     iterations=     7 aa    -0.645703        0.670882       -0.393981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70354214     iterations=     8 aa     0.736791       -0.802534        -2.82909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80786909     iterations=    10 aa    -0.844766        -1.02569         2.65418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65483380     iterations=    15 aa     -2.02861         2.19248        -1.46690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82621103     iterations=    10 aa    -0.851438        0.278254        0.792605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70354214     iterations=    11 aa     0.626265        0.386692       -0.249416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35670101     iterations=    14 aa      2.51584       -0.284868        -1.91632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53254096     iterations=    13 aa      1.77296       -0.617674         1.83984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85128261     iterations=     8 aa     -1.75257         1.38144        0.247815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65483380     iterations=    10 aa      1.12674       -0.195180        -2.05714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54672471     iterations=     9 aa     -1.34671        0.342861        0.986313    
guidesymopt> BEST orientation guidesym value     -20.95882919     for aa    -0.4160045551        -1.248913834        -2.149197717     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2994698     RMS=    0.5479814617E-02
guidesymcheck> mean and sd:         0.4752054120        0.3214639991 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4904455307        0.3581830097 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6890372085        2.4390758026       -3.6278374082
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35924 E=    -120.299510374967     steps=   54 RMS= 0.74914E-02 Markov E=    -120.299469839772     t=     2183.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35925 E=    -119.738292746229     steps=   87 RMS= 0.69923E-02 Markov E=    -120.299510374967     t=     2183.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35926 E=    -119.564835955124     steps=  112 RMS= 0.75186E-02 Markov E=    -120.299510374967     t=     2183.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35927 E=    -120.467261924198     steps=   79 RMS= 0.61483E-02 Markov E=    -120.299510374967     t=     2183.3
guidesymopt> initial guidesym value for identity orientation=    -20.56626178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68344493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81382245     iterations=    14 aa      1.16272       -0.183220        -1.69845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68344493     iterations=    16 aa     -3.14496        0.393450        0.168367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44313058     iterations=    14 aa      1.95339         2.05169       -0.644675    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67205884     iterations=    13 aa      1.90576       -0.773082        0.113335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57149483     iterations=    10 aa     0.303230        0.985635         1.83200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44313058     iterations=     9 aa     0.990798         2.53068       -0.447496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50732937     iterations=    11 aa      1.25105         2.27727        0.235745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68344493     iterations=     8 aa    -0.818063E-01   -0.789778E-01   -0.764326    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85237609     iterations=    10 aa      2.09511       -0.964017        0.376392    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00894518     iterations=    12 aa      1.14411         2.33273        -1.36566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58557889     iterations=    10 aa     0.371926         1.60116       -0.420107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67205884     iterations=    11 aa      1.80391       -0.983914       -0.280694E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46469053     iterations=    15 aa     0.149427        -1.66056       -0.856775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34382041     iterations=    15 aa    -0.833583        0.230140E-01   -0.835645    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00894518     iterations=    13 aa    -0.217127        -1.17079        -1.94947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90752826     iterations=    21 aa     -1.01603       -0.234893       -0.915535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51909780     iterations=     6 aa      1.77321       -0.628038       -0.167675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61329433     iterations=    20 aa     -1.18469        0.876756         2.08294    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00894518     iterations=    10 aa      1.08176        0.115466         1.42273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61329433     iterations=    15 aa    -0.342534        -1.94314        0.138832    
guidesymopt> BEST orientation guidesym value     -21.00894518     for aa    -0.2171272320        -1.170790916        -1.949468399     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4672619     RMS=    0.6148299068E-02
guidesymcheck> mean and sd:         0.4755384981        0.3208437145 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4664573010        0.3203006505 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35928 E=    -120.444932336925     steps=   89 RMS= 0.78272E-02 Markov E=    -120.467261924198     t=     2183.4
guidesymopt> initial guidesym value for identity orientation=    -20.24149370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46214260    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62873372     iterations=     7 aa      1.21454       -0.623918        -2.66598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11753501     iterations=    14 aa      1.97169        0.305041        -1.37328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25480749     iterations=     9 aa      1.61006        -1.29968        -1.47643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27402659     iterations=    20 aa     0.206808        -2.19964        -2.18636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44558291     iterations=    13 aa     -2.24691        0.573976E-01   -0.814405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11753501     iterations=    12 aa     -1.38652       -0.568075        -1.23615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46214260     iterations=    10 aa    -0.491007E-01   -0.167161        -1.24598    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64823716     iterations=    12 aa      2.03136         1.98043         1.33465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64823716     iterations=    16 aa    -0.393912        0.802770       -0.605081    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73299717     iterations=    15 aa      2.07786        0.833755       -0.528525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46214260     iterations=    12 aa    -0.208406       -0.108923        -2.84717    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85843582     iterations=    13 aa     0.429220       -0.898309       -0.860120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64823716     iterations=    11 aa      2.35427       -0.247873        0.705253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62873372     iterations=     7 aa      1.12685       -0.404619E-01    -1.91616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25480749     iterations=     8 aa     -1.37764        0.572615        -1.31945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20514911     iterations=    11 aa     -1.63489         1.06820        -1.62880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64823716     iterations=     9 aa     0.799938        0.976809        -2.66905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12270520     iterations=     9 aa     -2.38516        -1.29263        0.492646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21615563     iterations=    12 aa     0.323429        0.787288       -0.795720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26282730     iterations=    11 aa      1.70750         1.76132         1.91298    
guidesymopt> BEST orientation guidesym value     -20.85843582     for aa     0.4292204478       -0.8983086737       -0.8601197632     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4449323     RMS=    0.7827235337E-02
guidesymcheck> mean and sd:         0.4469199392        0.3297501459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6991078874        1.6991078874       -3.6527228837
guidesymcheck> mean and sd:         0.4461985064        0.3035599393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35929 E=    -120.337579544027     steps=   81 RMS= 0.65150E-02 Markov E=    -120.444932336925     t=     2183.5
guidesymopt> initial guidesym value for identity orientation=    -20.32480861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64563073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47945066     iterations=    12 aa    -0.446893        -2.40995         1.03623    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68374280     iterations=    17 aa      1.03105        0.374441       -0.840122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38145375     iterations=     9 aa     0.286609        -1.93025         1.72362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40451879     iterations=     8 aa     -2.50988         1.69909        0.139980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38797968     iterations=     9 aa    -0.716769        -1.33908       -0.799516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39236743     iterations=    14 aa    -0.972775E-01    0.120412E-02    -2.39926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64563073     iterations=    15 aa      2.09624       -0.735261        0.565573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64563073     iterations=     9 aa      1.67184         2.48446         1.54432    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39236743     iterations=    13 aa     -3.05763       -0.898932        0.945115E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38145375     iterations=     9 aa      1.06442        -1.95649         2.12901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63161664     iterations=     8 aa     -1.68705        -1.37020       -0.299009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38797968     iterations=    16 aa     0.355466        -1.43585        0.389567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11600810     iterations=     8 aa     0.183644         1.14348        0.620223E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37590396     iterations=     8 aa     -1.09217        -2.15886       -0.765296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09935284     iterations=    12 aa     0.669517E-01    -2.77943        -1.19403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08075661     iterations=    13 aa     -1.44619         1.54690         1.62762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63161664     iterations=    15 aa    -0.291127        -2.19532        0.565641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38797968     iterations=     7 aa    -0.688206        -1.34935       -0.767866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38797968     iterations=    11 aa    -0.380117        -1.43199       -0.426384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20307126     iterations=     6 aa    -0.465675        -3.00325        0.817890    
guidesymopt> BEST orientation guidesym value     -20.68374280     for aa      1.031052155        0.3744410235       -0.8401217040     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3375795     RMS=    0.6514959704E-02
guidesymcheck> mean and sd:         0.4990274178        0.3351143464 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4950847672        0.3241436598 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35930 E=    -119.929975296021     steps=   91 RMS= 0.53220E-02 Markov E=    -120.337579544027     t=     2183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35931 E=    -120.108144995034     steps=   64 RMS= 0.79727E-02 Markov E=    -120.337579544027     t=     2183.6
guidesymopt> initial guidesym value for identity orientation=    -20.63801747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95833911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63597801     iterations=     9 aa     -1.02582       -0.861311         2.72973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67217987     iterations=    14 aa    -0.558614        0.923017       -0.231866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63597801     iterations=    18 aa    -0.558880        0.721208       -0.177375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91260581     iterations=     9 aa     -2.12302       -0.706628       -0.788367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62783157     iterations=    12 aa      2.04748         1.34407        -1.41340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36126046     iterations=    13 aa      1.71023       -0.791588        -1.00002    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95833911     iterations=    15 aa     0.180242         1.11014         1.07115    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95833911     iterations=    20 aa     -2.06838         1.62567        -1.54315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55749699     iterations=    21 aa     0.942771         1.71807         1.53115    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98574251     iterations=    17 aa    -0.522102E-02    -1.04566        -1.63989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63597801     iterations=    12 aa     0.331379         1.04275        -1.95079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58627407     iterations=     8 aa    -0.902482E-01     1.66832        0.158743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62783157     iterations=    13 aa      1.34532       -0.162562         2.06669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63597801     iterations=    12 aa    -0.386421        0.841889       -0.602564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34549082     iterations=    11 aa     0.408283        -1.85804        0.736313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69774178     iterations=    12 aa    -0.688834       -0.682003        0.124094    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69774178     iterations=     9 aa      2.04722        0.802838       -0.385043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63597801     iterations=    18 aa     -1.05860       -0.241952         1.91245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34549082     iterations=     8 aa     -1.97562       -0.592103        -1.29497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62783157     iterations=    21 aa     -2.57683       -0.576012         1.59587    
guidesymopt> BEST orientation guidesym value     -20.98574251     for aa    -0.5221020372E-02    -1.045659668        -1.639887732     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1081450     RMS=    0.7972651448E-02
guidesymcheck> mean and sd:         0.4307306161        0.3320823852 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8547629391        1.8547629391       -3.7162561997
guidesymcheck> mean and sd:         0.4424113653        0.3255791346 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35932 E=    -120.276636066579     steps=  119 RMS= 0.72919E-02 Markov E=    -120.108144995034     t=     2183.7
guidesymopt> initial guidesym value for identity orientation=    -20.52651888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73747751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63660763     iterations=    18 aa    -0.350668         2.45852         1.03844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71834435     iterations=    12 aa     -3.24192       -0.768517E-01    0.503418E-04
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71834435     iterations=    16 aa    -0.370659E-01    0.133067        -2.64332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33373154     iterations=     6 aa      1.03993       -0.988893        0.791580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71834435     iterations=    11 aa    -0.988472E-01   -0.257329E-01    0.460943    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73747751     iterations=    11 aa      2.37542        0.792401         1.15924    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85339354     iterations=    12 aa    -0.874620        -1.91450        0.143592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63660763     iterations=    29 aa    -0.818452E-01     2.43187        0.946478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46662872     iterations=     8 aa      1.51219       -0.529540       -0.617972    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05896020     iterations=    16 aa     0.896645       -0.250706        0.755723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43583193     iterations=    20 aa      1.64388        -1.20446       -0.219084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85339354     iterations=     7 aa    -0.998660        0.972846         2.37390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45469303     iterations=    15 aa    -0.858120E-01    -1.80030        0.155944    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05896020     iterations=    22 aa     0.193966       -0.959515        -1.28151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63660763     iterations=    19 aa    -0.745747       -0.514109       -0.136614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33373154     iterations=     8 aa    -0.553638         1.66323       -0.175348E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45469303     iterations=     6 aa     0.877317         1.08656       -0.877792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63660763     iterations=    14 aa      2.36447       -0.454830       -0.892430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73747751     iterations=    12 aa      1.94936        -1.06544        0.353024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63660763     iterations=    18 aa     -1.95137         2.11781         1.39681    
guidesymopt> BEST orientation guidesym value     -21.05896020     for aa     0.1939662763       -0.9595147280        -1.281505166     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2766361     RMS=    0.7291928964E-02
guidesymcheck> mean and sd:         0.4310207396        0.3228290851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5655024588        1.5655024588       -3.3667056411
guidesymcheck> mean and sd:         0.4141132359        0.2923478098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35933 E=    -119.993058339012     steps=   87 RMS= 0.75996E-02 Markov E=    -120.276636066579     t=     2183.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35934 E=    -119.464928303560     steps=  109 RMS= 0.70343E-02 Markov E=    -120.276636066579     t=     2183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35935 E=    -119.330884346266     steps=   94 RMS= 0.50811E-02 Markov E=    -120.276636066579     t=     2183.9
guidesymopt> initial guidesym value for identity orientation=    -20.31104215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41352557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28521199     iterations=    12 aa    -0.639493        -1.03525        -1.55441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15354356     iterations=    15 aa     -1.82803         1.01017         1.51593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13601615     iterations=     6 aa     -2.76568       -0.329516        0.923084    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56009496     iterations=    14 aa      2.09797       -0.101792E-01    0.963760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55433688     iterations=    10 aa     -2.20456       -0.109729       -0.740046    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65438750     iterations=    13 aa      1.73148        -1.86778         1.44281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28559232     iterations=     8 aa      2.78214        0.985350        0.692336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47455221     iterations=    19 aa     -1.00877        0.464032E-03    -1.37492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15354356     iterations=     5 aa    -0.971190         1.59163        0.847117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35663124     iterations=     8 aa    -0.477717         1.52643        -1.98786    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65438750     iterations=    10 aa     -1.08303        -1.78936        0.775672E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65438750     iterations=    11 aa     0.376994        0.991445        0.443553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06120507     iterations=    10 aa      1.02363        -1.13352       -0.418215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28521199     iterations=    11 aa    -0.235500        -1.10338       -0.950547    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65473626     iterations=    12 aa     -2.44107        0.509414        -1.27619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55433688     iterations=    13 aa      1.02430        0.265811       -0.783842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47455221     iterations=    13 aa    -0.127499         2.39222        0.918112    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47455221     iterations=    14 aa     0.580735E-01    -1.04425         1.62226    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68503018     iterations=     9 aa     0.782735       -0.422545        0.347083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12590669     iterations=     9 aa      1.87997       -0.814912        0.976092    
guidesymopt> BEST orientation guidesym value     -20.68503018     for aa     0.7827346824       -0.4225453569        0.3470825925     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.3308843     RMS=    0.5081057110E-02
guidesymcheck> mean and sd:         0.4748510175        0.3602048388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7600948022        1.7600948022       -3.3595733780
guidesymcheck> mean and sd:         0.4549880790        0.3098624312 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35936 E=    -119.263307449213     steps=   79 RMS= 0.76815E-02 Markov E=    -119.330884346266     t=     2184.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35937 E=    -118.866451348171     steps=  134 RMS= 0.73700E-02 Markov E=    -119.330884346266     t=     2184.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35938 E=    -119.049116946103     steps=  145 RMS= 0.73705E-02 Markov E=    -119.330884346266     t=     2184.2
guidesymopt> initial guidesym value for identity orientation=    -19.99879489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59617218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35730254     iterations=     6 aa     -1.11267        0.196586        0.321248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08177276     iterations=    15 aa     0.928383         1.64429         1.46499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95486906     iterations=     7 aa    -0.379202        -1.78016       -0.208352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15914964     iterations=    14 aa     0.294551       -0.458827       -0.855305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97287359     iterations=    12 aa     -1.20715        -1.01824       -0.720650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02835270     iterations=    14 aa     -1.70178        0.765886         1.72197    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59617218     iterations=    21 aa     0.872707       -0.161772        0.985942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02101264     iterations=    10 aa     -1.27732        0.704644        -1.32473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02656153     iterations=    11 aa      2.34925        0.157112        -1.94482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71744805     iterations=    11 aa    -0.648768        -2.53990         1.73195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87788429     iterations=     7 aa     -1.62943        0.397125       -0.984568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06900707     iterations=    11 aa     -2.80823        -1.51765       -0.127827    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59617218     iterations=    16 aa     0.213836       -0.877898        -1.16523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95015379     iterations=    11 aa      2.00132         1.21463        -1.57407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08177276     iterations=    16 aa     -1.00830        -1.31062         1.35477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01919812     iterations=    12 aa     0.415895        -1.60682         2.04908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06900707     iterations=    12 aa    -0.101226       -0.433953E-01     1.78805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19752542     iterations=    13 aa    -0.901918        -1.00148         2.89666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20497413     iterations=    15 aa     -1.40801         2.00457         1.34993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19752542     iterations=     9 aa    -0.884475        0.213301        0.981988    
guidesymopt> BEST orientation guidesym value     -20.59617218     for aa     0.7192617053       -0.4566534178        0.2699673658     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.0491169     RMS=    0.7370490561E-02
guidesymcheck> mean and sd:         0.4613230841        0.3479321137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4767552608        0.3800353277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8304050357        3.2442221325       -3.4094554762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35939 E=    -119.847150984880     steps=  155 RMS= 0.79960E-02 Markov E=    -119.049116946103     t=     2184.3
guidesymopt> initial guidesym value for identity orientation=    -20.19055682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47640778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56442249     iterations=    14 aa      1.18292         1.38000         1.23060    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92124024     iterations=    10 aa    -0.311788         2.33959       -0.647390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54855344     iterations=    16 aa    -0.523287        -1.32217        -1.88115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50661102     iterations=    11 aa    -0.944340       -0.439836        -1.24505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23296701     iterations=    12 aa      1.42098        -1.14704         2.00955    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92124024     iterations=     7 aa     -2.08838        -1.91300         1.31566    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92124024     iterations=    10 aa    -0.675430       -0.978597        -2.50653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56442249     iterations=    16 aa    -0.635967         1.74712        -1.92621    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92124024     iterations=     8 aa      1.01460        0.297299         2.01939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47640778     iterations=    13 aa    -0.681694        0.562370        0.300820E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92124024     iterations=    13 aa     -2.45058       -0.369121        0.940949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73160995     iterations=    14 aa     0.883150       -0.935474        -2.63882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55558011     iterations=    10 aa     -1.83228        0.693653        0.885952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47640778     iterations=    14 aa    -0.170459        0.937124        -1.27393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06500545     iterations=     9 aa     -1.38003        0.898391        -1.45472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55443661     iterations=    12 aa      1.45887        -2.39466        0.876319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47640778     iterations=    16 aa      2.22161         1.41295         1.19038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38747687     iterations=     8 aa    -0.447457         1.49339        -1.89402    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47640778     iterations=    10 aa    -0.988609       -0.198893         1.67573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76341053     iterations=    11 aa    -0.812628        -2.08416        0.729317    
guidesymopt> BEST orientation guidesym value     -20.92124024     for aa      1.014599980        0.2972987051         2.019390999     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8471510     RMS=    0.7995971305E-02
guidesymcheck> mean and sd:         0.4314186682        0.3525013590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5052639571        1.5052639571       -3.6085579299
guidesymcheck> mean and sd:         0.4501879854        0.3866601982 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6540492648        1.6854569370       -3.3668284443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35940 E=    -118.995883930876     steps=  125 RMS= 0.64104E-02 Markov E=    -119.847150984880     t=     2184.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35941 E=    -119.204915764346     steps=  115 RMS= 0.56067E-02 Markov E=    -119.847150984880     t=     2184.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35942 E=    -119.053895655799     steps=   85 RMS= 0.66537E-02 Markov E=    -119.847150984880     t=     2184.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35943 E=    -119.536296152895     steps=   61 RMS= 0.70785E-02 Markov E=    -119.847150984880     t=     2184.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35944 E=    -119.845137265375     steps=  110 RMS= 0.73137E-02 Markov E=    -119.847150984880     t=     2184.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35945 E=    -119.772315476463     steps=   82 RMS= 0.60970E-02 Markov E=    -119.845137265375     t=     2184.7
guidesymopt> initial guidesym value for identity orientation=    -20.36251463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43248940    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46566968     iterations=     8 aa    -0.401804E-01    0.594182       -0.746636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19199275     iterations=     8 aa    -0.891187        0.349561        -1.13439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43248940     iterations=    14 aa     -3.20743        0.231126        0.942332E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93731042     iterations=    22 aa     -2.48880       -0.627609        0.966647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43248940     iterations=    11 aa    -0.618694E-01    0.522827E-01    -1.41630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73244167     iterations=    11 aa    -0.404633       -0.732456        0.419763    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93731042     iterations=    18 aa     0.583977       -0.574616        0.485664E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40630104     iterations=    12 aa    -0.220409        -1.26959        0.874956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46566968     iterations=     9 aa     -2.95990       -0.910528       -0.915442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43248940     iterations=     7 aa    -0.725040E-01   -0.202366E-01    0.530343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42565792     iterations=    12 aa      1.60045       -0.670179         1.09002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60629963     iterations=    11 aa     0.878170        0.266726       -0.677657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41475497     iterations=    10 aa     0.640793        0.381807       -0.889954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29755313     iterations=    16 aa     0.653156        -2.22883        -1.31204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60732586     iterations=     8 aa    -0.166572        -2.02015         2.22993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19199275     iterations=     8 aa    -0.835466       -0.349605        0.295712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46566968     iterations=     7 aa      1.55510        -2.04305        0.151584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32949456     iterations=    10 aa     -2.07901        -1.22655        0.464591E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55302848     iterations=     7 aa    -0.605003        -1.50266       -0.731943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19199275     iterations=     8 aa    -0.913303        0.140074       -0.724751    
guidesymopt> BEST orientation guidesym value     -20.93731042     for aa     0.5839769760       -0.5746155340        0.4856643206E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7723155     RMS=    0.6096990031E-02
guidesymcheck> mean and sd:         0.4034267432        0.2944987690 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4068466735        0.2986890921 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35946 E=    -119.370233742688     steps=   95 RMS= 0.65597E-02 Markov E=    -119.772315476463     t=     2184.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35947 E=    -119.472967447604     steps=  127 RMS= 0.72277E-02 Markov E=    -119.772315476463     t=     2184.8
guidesymopt> initial guidesym value for identity orientation=    -19.62871166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44836671    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44836671     iterations=    18 aa      1.65855         1.46262       -0.232265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17593175     iterations=    13 aa     0.707774        0.681792        0.245837    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75583219     iterations=     6 aa    -0.882207        0.964291       -0.582536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71569171     iterations=    11 aa    -0.961478         1.40633        0.639026E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80735258     iterations=    17 aa    -0.146471        -1.66035       -0.744158E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92700526     iterations=     7 aa      1.43557        0.527782E-01     1.23765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68280278     iterations=     5 aa     -2.99408        0.947614       -0.105014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72372090     iterations=    10 aa      2.67165       -0.968039        0.999547    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44836671     iterations=    18 aa      1.55127         1.56845       -0.156453    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44836671     iterations=    13 aa     0.990504       -0.910030         2.63394    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44836671     iterations=    11 aa      2.26497        0.495691       -0.772612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72372090     iterations=    16 aa      1.26038        -2.21092        0.568568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14689562     iterations=    15 aa     -2.18771        -1.98865        -1.28331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76024599     iterations=     9 aa     0.776026         2.93237       -0.429743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92700526     iterations=    11 aa    -0.442069         1.85854       -0.886225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91243073     iterations=    17 aa      1.24806        0.240445E-01   -0.451248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90471885     iterations=     9 aa     -2.24223        -1.25310        -1.45623    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.44836671     iterations=    15 aa    -0.199601       -0.947199        0.798099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14689562     iterations=    14 aa    -0.920049       -0.585182         2.40630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80735258     iterations=     9 aa     -1.66785       -0.939872        -1.48146    
guidesymopt> BEST orientation guidesym value     -20.44836671     for aa      1.658549793         1.462618764       -0.2322652818     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4729674     RMS=    0.7227747437E-02
guidesymcheck> mean and sd:         0.4645864979        0.3274234831 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6616066223        1.6616066223       -2.9378918250
      37        1.7167256901        1.7167256901       -3.3355171501
guidesymcheck> suggest replacing atom       37 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35948 E=     -119.3009905535 steps=   91 RMS= 0.64418E-02                               t=     2184.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35949 E=     -119.6627778931 steps=  125 RMS= 0.73525E-02                               t=     2185.0
guidesymcheck> mean and sd:         0.4444482577        0.2704055867 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.4729674     to     -119.6627779    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35950 E=    -119.791084219650     steps=  118 RMS= 0.63795E-02 Markov E=    -119.662777893108     t=     2185.1
guidesymopt> initial guidesym value for identity orientation=    -19.85038772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98558049    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93954968     iterations=    11 aa     -2.50592       -0.598854       -0.118404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.98638833     iterations=    16 aa     0.464588E-01     2.73778       -0.128937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91550952     iterations=    11 aa    -0.161685        0.411098         1.86606    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.98558049     iterations=     8 aa      1.46417         1.87950       -0.692496    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28737011     iterations=    11 aa     0.996698        -2.50331         1.59715    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36227195     iterations=    12 aa      2.31753         1.79851        -1.42272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84220187     iterations=    12 aa     -1.61053        0.977017         1.50862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84220187     iterations=    13 aa     0.476443         1.58376       -0.450175    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.37186884     iterations=    10 aa     -2.27109       -0.160045       -0.647145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92579461     iterations=     9 aa     -1.17146        0.676334        0.152322E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36179308     iterations=    15 aa    -0.761305       -0.662888       -0.447714E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98608610     iterations=    18 aa    -0.155320        -2.17554        -2.11580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95780227     iterations=     8 aa     -1.28562        0.532217         2.51646    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.37186884     iterations=    19 aa     0.827175        0.462102       -0.279803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05451126     iterations=    11 aa     0.504029        0.520908        0.186603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05836141     iterations=    25 aa     0.982952       -0.919691        0.852040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09183480     iterations=    22 aa     0.135674E-02    0.575530       -0.101653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36227195     iterations=    19 aa     -2.05276        -1.87246         1.35785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98608610     iterations=     7 aa     -1.53681        0.145482        0.804307E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98608610     iterations=    28 aa     -1.44225        0.582094       -0.377766    
guidesymopt> BEST orientation guidesym value     -20.37186884     for aa     0.8271746215        0.4621020799       -0.2798029667     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7910842     RMS=    0.6379474856E-02
guidesymcheck> mean and sd:         0.5020831402        0.3466395146 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5346491750        0.4144253532 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8027761226        2.3558270106       -3.4232910942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35951 E=    -119.581435423662     steps=   64 RMS= 0.45833E-02 Markov E=    -119.791084219650     t=     2185.1
guidesymopt> initial guidesym value for identity orientation=    -20.14097185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69921005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17971347     iterations=    15 aa     -1.86876        0.695006         1.41040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17724595     iterations=    11 aa     0.596417        -1.21407        0.237898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21037367     iterations=    11 aa     0.679324         1.75698       -0.501063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32882754     iterations=    17 aa    -0.854790       -0.534039         2.37214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29004085     iterations=    13 aa    -0.789292         1.54326        -1.34930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63321315     iterations=    11 aa     0.967305        0.600033         2.25005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14464991     iterations=     9 aa    -0.729613        -2.11034       -0.592485E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24549808     iterations=    15 aa     -1.04996        0.727967       -0.557035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10623185     iterations=     6 aa      2.48156       -0.797222        0.611734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17326390     iterations=    14 aa     0.176372E-01   -0.786360E-01   -0.627947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33415287     iterations=     8 aa    -0.561936        -2.27139        -1.04250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33415287     iterations=    11 aa     0.752875         1.09264        -2.31352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95963848     iterations=     7 aa     0.345731       -0.126618E-01    0.584014    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72598416     iterations=    19 aa     0.980196        0.168726       -0.477366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14464991     iterations=    15 aa      1.37197        -1.98225        0.911245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69921005     iterations=    12 aa     0.483821         2.16230        0.705303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20297092     iterations=     7 aa    -0.607921         1.86916        0.653209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30238924     iterations=     8 aa      2.31010        -1.80804        0.234462E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01299939     iterations=     7 aa     -1.22864         1.41507         2.08460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65857182     iterations=    16 aa     -1.93511         1.13418        0.396789    
guidesymopt> BEST orientation guidesym value     -20.72598416     for aa     0.9801959206        0.1687263892       -0.4773662743     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5814354     RMS=    0.4583334603E-02
guidesymcheck> mean and sd:         0.4767424601        0.3827119530 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.7252164772        1.7252164772       -3.5707791297
      63        1.7960495522        1.7960495522       -2.9771262041
guidesymcheck> suggest replacing atom       63 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35952 E=     -118.8257360347 steps=   67 RMS= 0.55471E-02                               t=     2185.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35953 E=     -119.3058152184 steps=  148 RMS= 0.69892E-02                               t=     2185.3
guidesymcheck> mean and sd:         0.4830226111        0.4455841952 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.8794635122        2.7183403338       -3.8169380738
      14        2.7872019172        3.3118539910       -3.7019618437
guidesymcheck> suggest replacing atom       14 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35954 E=     -119.9937228233 steps=  149 RMS= 0.64590E-02                               t=     2185.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35955 E=     -119.1632441287 steps=   86 RMS= 0.59789E-02                               t=     2185.4
guidesymcheck> new minimum improves the energy from     -119.5814354     to     -119.9937228    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35956 E=    -118.377992562280     steps=  146 RMS= 0.66900E-02 Markov E=    -119.993722823312     t=     2185.5
guidesymopt> initial guidesym value for identity orientation=    -20.50767543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37913544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89195495     iterations=    12 aa     0.265057        0.926001        -2.06662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62823252     iterations=     9 aa    -0.529721        0.288404         1.61518    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37913544     iterations=    12 aa     0.976837        0.198406       -0.915532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37913544     iterations=    13 aa      1.07485       -0.372135        -1.87757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15874978     iterations=    12 aa     -1.12922       -0.887348        -2.72894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54852041     iterations=    10 aa     0.403484       -0.414915        -1.82294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36291088     iterations=     8 aa    -0.864653        0.766268        -1.32342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89195495     iterations=    20 aa     0.142893E-01    -2.49771       -0.757054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72583238     iterations=     7 aa    -0.754768         1.20802        -1.41342    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37913544     iterations=    14 aa     -2.23542       -0.300299       -0.627307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89195495     iterations=    17 aa    -0.729367E-02    -2.50085       -0.764113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54852041     iterations=    10 aa    -0.713014        -2.78665        0.680334    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37913544     iterations=    18 aa     0.695743        -2.39981         1.18805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61461733     iterations=    11 aa    -0.344382         1.55346        0.341193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16487571     iterations=    19 aa     0.628394        0.684123        0.657721    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.37913544     iterations=    14 aa    -0.340110E-01    -2.35325        0.925691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15874978     iterations=    10 aa     0.139736       -0.996495       -0.907145    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.37913544     iterations=    22 aa     -1.15828         2.84282        -1.51900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90381128     iterations=    16 aa      1.64505        -1.37030        0.241767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15874978     iterations=    15 aa     -2.41968       -0.836110         1.28616    
guidesymopt> BEST orientation guidesym value     -21.37913544     for aa     0.9768365755        0.1984062412       -0.9155323906     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9937228     RMS=    0.6690024614E-02
guidesymcheck> mean and sd:         0.3931657953        0.2817511877 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4187242171        0.3056008428 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35957 E=    -118.815390937105     steps=   70 RMS= 0.78665E-02 Markov E=    -119.993722823312     t=     2185.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35958 E=    -119.375259359261     steps=  115 RMS= 0.72395E-02 Markov E=    -119.993722823312     t=     2185.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35959 E=    -119.808994644447     steps=  125 RMS= 0.63149E-02 Markov E=    -119.993722823312     t=     2185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35960 E=    -119.538991195080     steps=   90 RMS= 0.77271E-02 Markov E=    -119.993722823312     t=     2185.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35961 E=    -117.694612321517     steps=  120 RMS= 0.67770E-02 Markov E=    -119.993722823312     t=     2185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35962 E=    -119.271578264230     steps=   71 RMS= 0.77382E-02 Markov E=    -119.993722823312     t=     2185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35963 E=    -118.878666126248     steps=   98 RMS= 0.76190E-02 Markov E=    -119.993722823312     t=     2186.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35964 E=    -119.098188691745     steps=   87 RMS= 0.66491E-02 Markov E=    -119.993722823312     t=     2186.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35965 E=    -119.899045676160     steps=   82 RMS= 0.74957E-02 Markov E=    -119.993722823312     t=     2186.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35966 E=    -118.314750723513     steps=   87 RMS= 0.74144E-02 Markov E=    -119.993722823312     t=     2186.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35967 E=    -120.078885083352     steps=   66 RMS= 0.76875E-02 Markov E=    -119.993722823312     t=     2186.2
guidesymopt> initial guidesym value for identity orientation=    -20.39438644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21505702    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85157474     iterations=     9 aa      1.11638        0.953735        -2.68832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21505702     iterations=     9 aa     0.212104        -1.12990         1.79265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44928840     iterations=     6 aa     -1.50289        -1.08827       -0.469620    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23752806     iterations=     6 aa     -2.05993       -0.866349        -2.01027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47479156     iterations=    16 aa     -1.70748         1.94184       -0.318709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71828397     iterations=    14 aa     0.521430        -2.12371        -1.47802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47799056     iterations=     8 aa    -0.583886E-01    0.152334       -0.519797    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47748066     iterations=    15 aa     -1.87225        -1.12185       -0.194396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71828397     iterations=    11 aa     0.662592E-01    -2.33275        -1.69416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79792656     iterations=    13 aa     0.571042        -2.53838        0.632802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85157474     iterations=    15 aa     0.633445        -2.07890       -0.424988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26775631     iterations=    10 aa     0.805649       -0.708929         1.78670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71828397     iterations=    14 aa     -1.28741       -0.508150E-01    0.392083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71828397     iterations=    11 aa     -1.25890        0.223481        0.224740E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21505702     iterations=    17 aa     -1.08206        0.104513E-01    -1.41694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21505702     iterations=    15 aa     -1.09678        0.788691        -2.48135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21505702     iterations=    10 aa      1.65113         1.39119       -0.780725E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.47748066     iterations=    17 aa     0.244190        0.996302         1.13692    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47748066     iterations=    15 aa      1.07755       -0.562345        -2.15423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49699543     iterations=    12 aa      1.57303       -0.912199        0.240828    
guidesymopt> BEST orientation guidesym value     -21.47748066     for aa      1.077546059       -0.5623452329        -2.154225855     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0788851     RMS=    0.7687492958E-02
guidesymcheck> mean and sd:         0.3820463532        0.3147899079 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3880239377        0.3161232700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35968 E=    -119.796793364419     steps=   95 RMS= 0.76417E-02 Markov E=    -120.078885083352     t=     2186.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35969 E=    -119.478421982900     steps=  101 RMS= 0.73652E-02 Markov E=    -120.078885083352     t=     2186.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35970 E=    -120.123676363690     steps=  106 RMS= 0.72332E-02 Markov E=    -120.078885083352     t=     2186.4
guidesymopt> initial guidesym value for identity orientation=    -20.42329729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00492959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45634147     iterations=    11 aa    -0.141672       -0.178011         1.39132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90011078     iterations=    13 aa    -0.994433        0.266431         1.01766    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24560086     iterations=    13 aa     -1.39215         1.78046       -0.806322E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47056146     iterations=    11 aa      1.68825       -0.876947         1.98157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57607466     iterations=    12 aa     -1.97779        -1.97972        0.795610    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.50016590     iterations=    21 aa     -1.49007        -1.57246        0.125386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52526632     iterations=    11 aa    -0.294608        -2.76307       -0.113590    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52083287     iterations=    12 aa     -1.73181         2.47367       -0.385934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42202072     iterations=     7 aa     0.542305        -2.80934       -0.845871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14263715     iterations=    18 aa     0.470128        -1.17654         2.10122    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.50016590     iterations=    22 aa     -1.95584       -0.957348       -0.284514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80270735     iterations=     8 aa     -1.29513       -0.421348        0.891960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80270735     iterations=     8 aa     0.303913         2.57014         1.97442    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50016590     iterations=    13 aa     0.528612        0.839808        0.561316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00492959     iterations=    17 aa      2.00301         1.13406       -0.195764    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50016590     iterations=    30 aa    -0.658079        -2.13881        0.641527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14263715     iterations=    12 aa     -1.13581        0.809484        -2.46889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.24560086     iterations=    11 aa     -2.44682       -0.297344        0.948950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24560086     iterations=     8 aa     -1.12309         1.97235       -0.235651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64412986     iterations=    11 aa      1.46957       -0.566204       -0.312733    
guidesymopt> BEST orientation guidesym value     -21.50016590     for aa     -1.490074006        -1.572455819        0.1253862748     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1236764     RMS=    0.7233233950E-02
guidesymcheck> mean and sd:         0.3891692456        0.3340132617 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3841489355        0.3374423444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5190516531        1.6824399024       -3.6506174702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35971 E=    -118.617147334863     steps=  128 RMS= 0.73493E-02 Markov E=    -120.123676363690     t=     2186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35972 E=    -120.098995353097     steps=   56 RMS= 0.67724E-02 Markov E=    -120.123676363690     t=     2186.5
guidesymopt> initial guidesym value for identity orientation=    -20.50862092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07828166    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.56991878     iterations=    25 aa     -1.06949        -1.91477        0.411739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16451338     iterations=    13 aa    -0.182642        -1.06147         1.14390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41461297     iterations=    10 aa     0.363656       -0.370741        0.816162    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53960313     iterations=    14 aa      2.75555         1.05171        0.462646E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66079202     iterations=    10 aa    -0.598435        0.339188         1.60180    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.56991878     iterations=    10 aa    -0.480661E-01     1.11565         1.66096    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.56991878     iterations=    19 aa    -0.358178         1.16528         2.10810    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56991878     iterations=     8 aa     -2.23494         1.06650        -1.20047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79450988     iterations=    16 aa     0.109758       -0.305742E-01    0.748663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49159495     iterations=    16 aa    -0.387037        0.550902        -1.71682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70432931     iterations=    15 aa     0.631980         1.73785        0.725783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.26297187     iterations=    12 aa     -2.37922        -1.13561         1.18696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.26297187     iterations=    10 aa     -2.27538        0.544973        0.615696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26297187     iterations=     9 aa    -0.350778         2.31310       -0.615020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91985309     iterations=     9 aa      1.19134        0.207436         1.65228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26297187     iterations=    12 aa      2.52045         1.60156        -1.38435    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.56991878     iterations=    28 aa     -2.28189        0.799037        -1.10781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71313219     iterations=    17 aa    -0.713203E-02   -0.449899         1.61919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41461297     iterations=    11 aa      2.14623         1.91817       -0.691695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84331994     iterations=    10 aa     -1.19388       -0.806867         1.35453    
guidesymopt> BEST orientation guidesym value     -21.56991878     for aa     -2.234937523         1.066504824        -1.200470636     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0989954     RMS=    0.6772429899E-02
guidesymcheck> mean and sd:         0.3769870098        0.3215124906 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3725226381        0.3283757127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5298187061        1.6947863562       -3.6770303185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35973 E=    -120.111767179407     steps=   64 RMS= 0.70602E-02 Markov E=    -120.098995353097     t=     2186.6
guidesymopt> initial guidesym value for identity orientation=    -20.52826020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52177071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51840136     iterations=     9 aa      2.19114        -1.39755       -0.383072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73668667     iterations=    14 aa      2.41811         1.29560       -0.146809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.52177071     iterations=    17 aa    -0.158138        -2.31121        0.888633    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88967076     iterations=    14 aa     -1.03490        0.156805         1.23269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80640866     iterations=    10 aa     -2.14818        -1.49014        -1.45937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82443348     iterations=    13 aa     -1.14184        -2.48055        -2.06051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69254489     iterations=     8 aa      1.06928         1.26016        -1.07294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17737709     iterations=     8 aa     -1.50949         2.14727         1.42997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69254489     iterations=    10 aa      1.28370         1.12318        -1.29455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82443348     iterations=     9 aa     -1.26554       -0.604351         1.09198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77117821     iterations=     9 aa    -0.166959        0.723656       -0.529672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77117821     iterations=     9 aa    -0.823574        0.144788         1.69497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80369440     iterations=    17 aa     0.530236E-01   -0.103837        -1.06214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61425192     iterations=    11 aa     0.534146E-01    -1.34580       -0.187356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76407113     iterations=     9 aa     0.363197        -1.87910        -1.79377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51840136     iterations=     7 aa      1.65729        -2.11109       -0.609661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77117821     iterations=    17 aa      2.12499         2.35749         1.15224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18223531     iterations=    10 aa    -0.193991E-01   -0.971547        -1.35321    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.52177071     iterations=    11 aa     0.294829        -2.38183         1.07146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18223531     iterations=    16 aa      1.31364         2.24911        -1.17778    
guidesymopt> BEST orientation guidesym value     -21.52177071     for aa     0.9368447163        -2.363545782         1.282327130     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1117672     RMS=    0.7060166997E-02
guidesymcheck> mean and sd:         0.3787689508        0.3121980753 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3736491419        0.3192891548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5334170629        1.6870685727       -3.6405259570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35974 E=    -120.099748504586     steps=   70 RMS= 0.66583E-02 Markov E=    -120.111767179407     t=     2186.6
guidesymopt> initial guidesym value for identity orientation=    -20.51271438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57548728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70207637     iterations=     9 aa      1.18563        -1.23921         1.18841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66365827     iterations=     9 aa     -3.05021       -0.325403       -0.958262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91751663     iterations=    11 aa      1.15792       -0.219309E-02     1.34144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05588495     iterations=     8 aa    -0.788604       -0.311511       -0.629922    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.57548728     iterations=    16 aa     -2.27217        0.870318        -1.13233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40393233     iterations=     8 aa    -0.528435        -1.22875         2.08057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23045401     iterations=     9 aa    -0.615831       -0.985889        -2.34145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05588495     iterations=     9 aa    -0.617720       -0.558809        0.458274E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23045401     iterations=    11 aa     -2.40116        -1.06893         1.19321    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.57548728     iterations=    25 aa     0.710550E-01     1.08048         1.46777    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.57548728     iterations=    29 aa     0.570026        -1.83332        -3.32769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50570974     iterations=    10 aa     0.240741        -1.85944       -0.833302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16498908     iterations=     9 aa      2.28584       -0.110671       -0.925046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70207637     iterations=    21 aa     -1.84541        0.622104         1.86838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56007507     iterations=     9 aa     -1.27603        -1.05512        -2.00111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70207637     iterations=    12 aa     0.685528         1.44837       -0.675794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05588495     iterations=    11 aa     -2.15590         2.02049         1.29948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16498908     iterations=    13 aa     -1.09658        0.954106        -2.61925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50570974     iterations=    10 aa     -1.50804       -0.357370E-01     1.45062    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.57548728     iterations=    19 aa     0.679221        0.704911        0.190319    
guidesymopt> BEST orientation guidesym value     -21.57548728     for aa     -2.272168251        0.8703175234        -1.132330154     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0997485     RMS=    0.6658338448E-02
guidesymcheck> mean and sd:         0.3766602870        0.3207239579 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3706696211        0.3260060134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5371783941        1.7024477762       -3.6733867678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35975 E=    -119.405368651778     steps=   70 RMS= 0.64177E-02 Markov E=    -120.099748504586     t=     2186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35976 E=    -119.126296489496     steps=   75 RMS= 0.76509E-02 Markov E=    -120.099748504586     t=     2186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35977 E=    -119.470431066175     steps=  127 RMS= 0.63201E-02 Markov E=    -120.099748504586     t=     2186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35978 E=    -119.410384024276     steps=  100 RMS= 0.67851E-02 Markov E=    -120.099748504586     t=     2186.9
guidesymopt> initial guidesym value for identity orientation=    -20.52991184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18706402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65223958     iterations=    10 aa    -0.634303        -3.27732       -0.131149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78272685     iterations=    10 aa    -0.822259        -1.30212         2.44113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51761691     iterations=    14 aa     -1.27204        0.878498         1.74954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35410371     iterations=     6 aa      2.25489         1.22175        0.488374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72770643     iterations=    11 aa     0.757676E-01   -0.151023        -1.73461    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.69895001     iterations=    15 aa     0.328512        0.949211        0.982038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18706402     iterations=    13 aa    -0.634327       -0.698369        0.289940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21107328     iterations=    11 aa     -1.11021         1.94142       -0.236422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21107328     iterations=     9 aa     -2.26571        0.475698        0.670286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18706402     iterations=    31 aa     0.674134        -3.16383        -1.46710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79117281     iterations=    10 aa     -1.97504       -0.597608E-01    -1.17990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62348048     iterations=    19 aa    -0.763270       -0.877827        -3.48269    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65223958     iterations=    11 aa      2.99730        0.200476       -0.260256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63685094     iterations=     8 aa     -1.35346       -0.441082       -0.647427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65386688     iterations=    13 aa      1.90824       -0.213416        0.735531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18706402     iterations=    15 aa    -0.696223       -0.632103        0.111888    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.69895001     iterations=    13 aa     0.292755        -2.39226         1.04892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21107328     iterations=    11 aa     -2.38931       -0.258941E-01    0.881282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14260487     iterations=    12 aa    -0.587428         2.13724       -0.712236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89282349     iterations=     9 aa      1.80075       -0.572011       -0.103410    
guidesymopt> BEST orientation guidesym value     -21.69895001     for aa     0.3285124015        0.9492110113        0.9820382909     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4103840     RMS=    0.6785129881E-02
guidesymcheck> mean and sd:         0.3791397038        0.3192145756 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.3641821006        1.3641821006       -3.5777249768
      36        1.4496281090        1.4496281090       -3.3549044079
guidesymcheck> suggest replacing atom       36 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35979 E=     -118.8533887185 steps=   71 RMS= 0.76404E-02                               t=     2187.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35980 E=     -119.2736129736 steps=  120 RMS= 0.78851E-02                               t=     2187.0
guidesymcheck> mean and sd:         0.3800283746        0.3191930154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3968321718        2.1739104122       -3.4726063890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35981 E=    -118.771953388909     steps=  104 RMS= 0.53457E-02 Markov E=    -119.410384024276     t=     2187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35982 E=    -119.164065862873     steps=   93 RMS= 0.76988E-02 Markov E=    -119.410384024276     t=     2187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35983 E=    -119.611341440912     steps=  174 RMS= 0.58274E-02 Markov E=    -119.410384024276     t=     2187.3
guidesymopt> initial guidesym value for identity orientation=    -20.26951443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31176257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34504788     iterations=    19 aa     -1.96163        -1.03267       -0.275361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31176257     iterations=     6 aa      3.10747       -0.535350       -0.997345E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61092724     iterations=    17 aa     -2.20966        0.472554        0.468271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55719588     iterations=    10 aa      2.29614        0.197458        0.798346    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34504788     iterations=    14 aa     0.255910        -2.39631        0.990413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55187816     iterations=     8 aa     -2.11974        0.321999         1.51281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97202365     iterations=    15 aa    -0.213059        -1.07453        0.992792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57660461     iterations=     9 aa      1.41423        0.901956        0.961135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97202365     iterations=     8 aa    -0.292323         2.25811         1.00583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31176257     iterations=    13 aa      2.30707        -2.19870       -0.719722E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34504788     iterations=    14 aa    -0.148986         1.08334         1.78564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57660461     iterations=    12 aa     -1.55200       -0.333715E-01    0.123270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23278073     iterations=     9 aa     -1.88164         2.03239        0.717567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28500308     iterations=     8 aa    -0.107606        -2.82774        0.985320E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34504788     iterations=    17 aa     0.993457        0.104002        -1.15713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57689195     iterations=    13 aa     -1.93375        0.701503         1.50428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55719588     iterations=    13 aa    -0.462638        0.873890       -0.811073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31176257     iterations=    11 aa      1.35087         2.77263       -0.468161E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45086765     iterations=     8 aa     0.722115       -0.731435        0.280016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55187816     iterations=     9 aa     -1.65959       -0.721943        -2.31116    
guidesymopt> BEST orientation guidesym value     -21.34504788     for aa    -0.1489858342         1.083335898         1.785637256     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6113414     RMS=    0.5827358823E-02
guidesymcheck> mean and sd:         0.3708073868        0.3530866812 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5754425596        1.5754425596       -2.9263758648
      58        1.6598338416        1.6598338416       -3.4596783782
guidesymcheck> suggest replacing atom       58 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35984 E=     -118.9663844637 steps=   79 RMS= 0.69723E-02                               t=     2187.3
guidesymcheck> suggest replacing atom       41 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35985 E=     -119.4505238676 steps=   60 RMS= 0.66332E-02                               t=     2187.4
guidesymcheck> mean and sd:         0.3816385878        0.3909789969 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.2034910751        3.1930982545       -3.2830423679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35986 E=    -119.807892010640     steps=  122 RMS= 0.63608E-02 Markov E=    -119.611341440912     t=     2187.4
guidesymopt> initial guidesym value for identity orientation=    -20.36734726    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33539598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11216461     iterations=     7 aa      1.08904         1.17368        0.700750E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46676015     iterations=    10 aa      1.16162        -1.15918         1.15367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11216461     iterations=     8 aa     -1.73174        0.571423        -1.67138    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33539598     iterations=     8 aa     -2.36774        0.419147       -0.982531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60135668     iterations=    23 aa      2.12457         1.50009         1.46003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64807703     iterations=    10 aa     -1.25630        0.515648        -2.29750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37886423     iterations=    11 aa     -1.08556        -1.18881        -1.89510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19269200     iterations=    13 aa      1.82712        0.885453E-01   -0.926916E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64807703     iterations=    10 aa     0.208786        -1.13844         1.51915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29345720     iterations=     8 aa     0.663248        -1.77340        -1.55585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59713164     iterations=    15 aa     0.358198E-01    -1.34622        -1.67627    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33539598     iterations=    16 aa    -0.479464        -2.23261        0.653734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45468732     iterations=     9 aa    -0.362524E-01    -2.35342        -1.42669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67043325     iterations=     7 aa     0.461816E-01     1.28236         2.15031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67043325     iterations=    12 aa     -1.66015        -1.37378        0.423271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46676015     iterations=    13 aa     -1.40618         1.10327         1.28214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60135668     iterations=     9 aa      2.19632         1.26353         1.39490    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33539598     iterations=    12 aa      2.59155        -1.57694         1.48682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67095892     iterations=     7 aa     0.864263        0.795071         2.70882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64807703     iterations=    30 aa     -1.25306        0.436802        -2.20784    
guidesymopt> BEST orientation guidesym value     -21.33539598     for aa     -2.367740149        0.4191473376       -0.9825305178     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8078920     RMS=    0.6360781355E-02
guidesymcheck> mean and sd:         0.3571374011        0.3336676049 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.3923676085        1.3923676085       -3.6141234674
      41        1.7187176236        1.7187176236       -2.6902273918
guidesymcheck> suggest replacing atom       41 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35987 E=     -119.5702678671 steps=   59 RMS= 0.70594E-02                               t=     2187.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      35988 E=     -119.6025329326 steps=  126 RMS= 0.64204E-02                               t=     2187.6
guidesymcheck> mean and sd:         0.3363565829        0.2665229615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4271673869        1.8404706182       -3.3299479254
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35989 E=    -118.854147836126     steps=  119 RMS= 0.71365E-02 Markov E=    -119.807892010640     t=     2187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35990 E=    -119.191492126018     steps=   66 RMS= 0.79721E-02 Markov E=    -119.807892010640     t=     2187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35991 E=    -119.842604075335     steps=   76 RMS= 0.72781E-02 Markov E=    -119.807892010640     t=     2187.7
guidesymopt> initial guidesym value for identity orientation=    -20.17627396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02586379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57704861     iterations=    10 aa    -0.110976        -1.08483        -1.38880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12080142     iterations=     6 aa     -1.79432        0.359054       -0.354191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98505821     iterations=     9 aa     0.313004        0.442797E-02    -2.41728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02586379     iterations=    15 aa     0.577111        0.727740        0.321753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50834358     iterations=    10 aa     0.889167       -0.685835        -1.79127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27088814     iterations=    12 aa    -0.399065       -0.293140E-01   -0.733872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68625215     iterations=    16 aa    -0.427032         2.25128        0.991910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32770132     iterations=    19 aa     -1.72031        -1.67250       -0.797178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24489259     iterations=    20 aa     0.198441        -1.95113        -1.94888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18665848     iterations=     7 aa     0.419035        -1.56181         1.67310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24489259     iterations=     9 aa      1.53034        0.383955        0.645316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77918325     iterations=    10 aa     0.649673        0.374730       -0.656558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02554686     iterations=    14 aa     -1.16191         2.44920       -0.704788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24489259     iterations=    15 aa      1.40477        0.880016         1.12827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43697050     iterations=    14 aa    -0.255552E-02   -0.136175        0.839189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49394898     iterations=    11 aa    -0.399633        -2.25616       -0.899733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77918325     iterations=     9 aa     0.742148        0.226149        -1.08885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10349539     iterations=    13 aa     -1.29768       -0.342545        0.207985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35174560     iterations=    13 aa    -0.614105         1.10257        -1.21332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35669576     iterations=     9 aa     0.939354E-02    -1.54560       -0.634271E-01
guidesymopt> BEST orientation guidesym value     -21.02586379     for aa     0.5771111075        0.7277401901        0.3217531440     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8426041     RMS=    0.7278129175E-02
guidesymcheck> mean and sd:         0.3835933863        0.2952680296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4804787607        1.4804787607       -3.7496588549
guidesymcheck> mean and sd:         0.4104847611        0.3558093960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8403564160        2.2153569366       -2.7894779814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35992 E=    -119.701284160650     steps=  120 RMS= 0.77222E-02 Markov E=    -119.842604075335     t=     2187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35993 E=    -119.472015334066     steps=   90 RMS= 0.72145E-02 Markov E=    -119.842604075335     t=     2187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35994 E=    -119.882413949028     steps=   76 RMS= 0.49325E-02 Markov E=    -119.842604075335     t=     2187.9
guidesymopt> initial guidesym value for identity orientation=    -20.26663017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10211909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30660773     iterations=    12 aa      1.59002        -1.74480        0.740033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54989547     iterations=    20 aa      1.35663        -2.87213       -0.196083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43099643     iterations=    10 aa     0.213123        -2.26434        -1.33454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66974157     iterations=    11 aa    -0.763131E-01   -0.942579        -1.73198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25998276     iterations=    13 aa      1.18030        0.836420        0.177802    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64321554     iterations=    21 aa    -0.954680         1.80739       -0.521397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64321554     iterations=    10 aa      1.02684       -0.506122        0.384216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33781758     iterations=    11 aa      2.30879        -1.80645       -0.540835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30660773     iterations=     8 aa    -0.294202        -2.23282       -0.170438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28234829     iterations=     6 aa     0.728942         1.27522         1.14827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43099643     iterations=    11 aa      1.99059        0.625988        0.866160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28234829     iterations=    18 aa      1.39810       -0.262066E-01   -0.631355    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33781758     iterations=     8 aa    -0.935621         2.86531        0.599176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30660773     iterations=     6 aa    -0.719571        -2.15681       -0.373539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75734750     iterations=    11 aa    -0.105319        -1.08711         1.07707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26027784     iterations=     8 aa      1.07902       -0.771576       -0.732491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47530585     iterations=    15 aa      1.38961         1.32371        0.282770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87251429     iterations=    10 aa     0.799170        0.821129E-01    -1.40446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67120619     iterations=    32 aa     0.991891        -1.89178       -0.414985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65065794     iterations=    11 aa      1.02199       -0.232522         1.19185    
guidesymopt> BEST orientation guidesym value     -21.10211909     for aa     -1.750316917        -1.360779948       -0.9105746799E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8824139     RMS=    0.4932469032E-02
guidesymcheck> mean and sd:         0.4095909356        0.3521731680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8820557142        1.8820557142       -2.9004435527
guidesymcheck> mean and sd:         0.3892678256        0.3053877792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5908225914        1.8865654099       -3.6874727710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35995 E=    -119.119591343435     steps=  120 RMS= 0.70928E-02 Markov E=    -119.882413949028     t=     2188.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35996 E=    -119.881586740920     steps=   73 RMS= 0.63609E-02 Markov E=    -119.882413949028     t=     2188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35997 E=    -119.658267940427     steps=  101 RMS= 0.53576E-02 Markov E=    -119.881586740920     t=     2188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35998 E=    -120.524092350403     steps=  137 RMS= 0.79502E-02 Markov E=    -119.881586740920     t=     2188.2
guidesymopt> initial guidesym value for identity orientation=    -20.51445047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52376065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46981000     iterations=    11 aa    -0.168283        -2.22030        -1.61270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23631171     iterations=    11 aa    -0.239060        -1.67771         1.88778    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63847912     iterations=    13 aa     0.266684         2.41977        -1.09133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23631171     iterations=    17 aa     0.943089        -2.05702        -1.84502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20869248     iterations=    10 aa     -1.66285        0.612408        -2.64667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19792866     iterations=     8 aa     0.358059         2.22839         1.69860    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75543081     iterations=    12 aa     0.736553        -1.16747         2.23944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38081695     iterations=     9 aa     -1.22115         1.19801         1.18178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40005915     iterations=     8 aa     -1.69368       -0.412850        0.147629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71644756     iterations=    11 aa     -1.05232       -0.430959E-01     1.29842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30087673     iterations=    11 aa     -1.38632       -0.708042       -0.536214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25513706     iterations=     8 aa      2.74188        0.834492        0.547233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66313510     iterations=     9 aa    -0.719274        -2.09877        -1.31637    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75543081     iterations=     6 aa      2.08983        0.550802       -0.722051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19792866     iterations=    15 aa    -0.844321         1.34965        -1.83311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66313510     iterations=    10 aa      1.38922         1.14890        -2.64312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63847912     iterations=     9 aa     -1.91411         1.05595        0.157409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66313510     iterations=    13 aa    -0.826238        0.865860        0.632395E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60007495     iterations=    13 aa      1.25578       -0.152449       -0.214287E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75543081     iterations=    13 aa    -0.817720       -0.688917       -0.289753    
guidesymopt> BEST orientation guidesym value     -20.75543081     for aa     0.7365526609        -1.167466356         2.239437017     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5240924     RMS=    0.7950231444E-02
guidesymcheck> mean and sd:         0.4456675992        0.2695720304 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4879989662        0.3617213803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9829055623        2.2656720422       -3.6837540300
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      35999 E=    -119.627923470525     steps=  103 RMS= 0.59389E-02 Markov E=    -120.524092350403     t=     2188.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36000 E=    -120.762544076330     steps=  133 RMS= 0.69859E-02 Markov E=    -120.524092350403     t=     2188.4
guidesymopt> initial guidesym value for identity orientation=    -20.68664380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68689114    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76909324     iterations=     6 aa      2.27140        0.130996        0.838434    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76909324     iterations=    11 aa      1.17824        -1.81969       -0.357493    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02379325     iterations=    11 aa    -0.149998        -1.11607         1.13565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21500357     iterations=    18 aa     0.383169        0.835598        -1.18286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01779523     iterations=     8 aa     -1.82595       -0.426337E-01    0.240288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68689114     iterations=    11 aa      3.08631        0.556360        0.168851E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35641618     iterations=     8 aa      2.06991        0.204412        -1.72220    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02379325     iterations=    10 aa    -0.559903       -0.907031        0.382605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64042345     iterations=     8 aa     -2.40367       -0.237548        0.950873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12653080     iterations=    13 aa      1.09895       -0.163280       -0.274192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14949720     iterations=     8 aa     -1.05291        0.433844       -0.251208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68689114     iterations=    15 aa    -0.535551E-02    0.216023E-02   -0.739570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61075785     iterations=    14 aa    -0.839768        0.742111        0.222314    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02379325     iterations=    18 aa      1.12838         1.76121        0.236836    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17473772     iterations=     7 aa     0.826434        -1.12656         1.68733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08295517     iterations=    12 aa    -0.662448        -1.44957         1.43308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64042345     iterations=    20 aa     -1.27047         1.82811       -0.157832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68689114     iterations=    15 aa      1.31064         2.85261        0.809976E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58995141     iterations=    12 aa     -2.18977        -1.25358       -0.307749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68689114     iterations=    15 aa    -0.156832E-02   -0.780227E-02     2.77209    
guidesymopt> BEST orientation guidesym value     -21.02379325     for aa    -0.5599026600       -0.9070308520        0.3826050630     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7625441     RMS=    0.6985892679E-02
guidesymcheck> mean and sd:         0.4194868512        0.3086710239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197716499        0.3207356714 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5677341857        2.6003830529       -3.7923434084
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36001 E=    -120.206267718854     steps=   62 RMS= 0.79529E-02 Markov E=    -120.762544076330     t=     2188.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36002 E=    -120.803601666523     steps=   61 RMS= 0.62137E-02 Markov E=    -120.762544076330     t=     2188.5
guidesymopt> initial guidesym value for identity orientation=    -20.62836508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63074747    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79864901     iterations=     9 aa      2.11368       -0.573515        0.488045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27262856     iterations=    10 aa     0.520705         1.35662         1.57353    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13681159     iterations=    13 aa     0.241465        -1.18943         1.72684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03216362     iterations=     8 aa      2.74434       -0.435291        0.642107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20342458     iterations=    13 aa     -2.09963        0.280287        0.905082E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54461647     iterations=    20 aa     0.833523E-01     2.33504       -0.920050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62565635     iterations=    13 aa     0.410785         1.24223        -1.77021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54461647     iterations=    11 aa     0.747794       -0.619425        0.131011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17780380     iterations=     8 aa    -0.322341       -0.471160        -1.71604    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13681159     iterations=    12 aa     0.787373        -1.17072         2.38604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54461647     iterations=    28 aa     0.191688         2.34770       -0.964343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70903695     iterations=     9 aa    -0.423095        -2.29141        0.584943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06352136     iterations=     7 aa    -0.189513         2.30453        -1.71638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27262856     iterations=     9 aa    -0.733061        -1.94520         1.24198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55348953     iterations=    14 aa      2.09789        0.733972        -1.80207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03216362     iterations=     5 aa      1.58723        -2.07689        0.167546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60150974     iterations=     7 aa     0.768322       -0.346093E-02    -1.71308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79864901     iterations=    17 aa     -1.10836       -0.379382         1.84230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79864901     iterations=    17 aa     -1.22277        -2.30248        -1.38324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38434957     iterations=    13 aa     -1.55174       -0.389079         2.66531    
guidesymopt> BEST orientation guidesym value     -21.13681159     for aa     0.2414654130        -1.189433541         1.726843859     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8036017     RMS=    0.6213733317E-02
guidesymcheck> mean and sd:         0.4132112704        0.3164826422 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4065645738        0.3199214903 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4213608438        2.5182543729       -3.7929120101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36003 E=    -118.996169598359     steps=  138 RMS= 0.55678E-02 Markov E=    -120.803601666523     t=     2188.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36004 E=    -120.819698302969     steps=   55 RMS= 0.75473E-02 Markov E=    -120.803601666523     t=     2188.6
guidesymopt> initial guidesym value for identity orientation=    -20.64739778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64857839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64857839     iterations=    10 aa      1.97452        -2.46409        0.301163E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32891350     iterations=     8 aa      1.03436        0.662161       -0.234311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38084735     iterations=    14 aa     0.888327        0.921180        -1.83161    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70432848     iterations=     8 aa     0.869562        -2.37708         1.06690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40964981     iterations=    14 aa     0.482862         2.48681       -0.670726    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70432848     iterations=     7 aa     0.968817       -0.997252        -2.92812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62017754     iterations=    13 aa      1.41006        -1.45496        0.945494E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39754485     iterations=    12 aa     0.252353        -1.41101        0.682230    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14634043     iterations=    20 aa    -0.801985         1.86063        -3.23739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54987562     iterations=    29 aa     -2.32058       -0.191381        0.906603    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14634043     iterations=    10 aa      1.33876         1.61132        0.926637E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21761588     iterations=    10 aa    -0.510516       -0.333958        0.104880E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82624608     iterations=    26 aa     -2.01061        -2.01323        -1.53985    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14634043     iterations=    10 aa     -1.06047         1.30972        -2.89499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62017754     iterations=     9 aa    -0.283184         1.11594       -0.795730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54987562     iterations=    22 aa     0.461676       -0.875787       -0.624178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14886797     iterations=    12 aa      1.15055         2.26733       -0.557575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26482275     iterations=    13 aa     -1.34874        -2.00693       -0.766764    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14634043     iterations=    19 aa      1.54433         1.41471       -0.717228E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29699761     iterations=     8 aa     -1.03742         2.15161        -1.73782    
guidesymopt> BEST orientation guidesym value     -21.14634043     for aa      1.338756373         1.611315562        0.9266368057E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8196983     RMS=    0.7547250184E-02
guidesymcheck> mean and sd:         0.4014087117        0.3154243535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3646112684        1.3646112684       -3.7964833529
guidesymcheck> mean and sd:         0.4060155583        0.3138921454 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36005 E=    -119.046194947627     steps=  101 RMS= 0.76250E-02 Markov E=    -120.819698302969     t=     2188.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36006 E=    -119.414058007660     steps=  143 RMS= 0.78227E-02 Markov E=    -120.819698302969     t=     2188.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36007 E=    -120.126571096495     steps=   70 RMS= 0.72314E-02 Markov E=    -120.819698302969     t=     2188.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36008 E=    -120.801472396233     steps=   59 RMS= 0.56835E-02 Markov E=    -120.819698302969     t=     2188.9
guidesymopt> initial guidesym value for identity orientation=    -20.64129527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64177956    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64177956     iterations=    15 aa    -0.764811        -3.05092        0.428328E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64177956     iterations=    15 aa      2.97175        -1.02830       -0.547592E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78789147     iterations=     9 aa      1.36346        -1.67956       -0.225763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57459839     iterations=    14 aa     0.918557       -0.358113        0.720626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54482294     iterations=    15 aa     0.106917         1.74550       -0.263298    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13478363     iterations=    11 aa    -0.187959         2.25320        0.967154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78789147     iterations=    10 aa    -0.779107        -2.37209        -1.24890    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13478363     iterations=     8 aa     0.623081         2.05188        0.546815    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69460407     iterations=    15 aa      1.25783        -2.29945         1.17634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34028703     iterations=    12 aa      1.41688       -0.829613         2.31135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49869442     iterations=     7 aa     0.737048        0.772292       -0.443229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20600953     iterations=    16 aa      1.02226       -0.205095        0.206498E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69460407     iterations=     7 aa      1.02777       -0.642193        -2.51658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57459839     iterations=     7 aa     -2.15190        -1.52938         1.35391    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13478363     iterations=    11 aa      1.28247         1.66044        0.115294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54482294     iterations=    13 aa      1.17412       -0.969735         1.24793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40573201     iterations=     7 aa     -1.32620        -1.30158       -0.129455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57459839     iterations=    14 aa      2.44762         1.67685        -1.51631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64177956     iterations=    19 aa     0.398877E-02   -0.281825E-02     1.14251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33013960     iterations=    13 aa      1.98282        -2.24533       -0.330464    
guidesymopt> BEST orientation guidesym value     -21.13478363     for aa     0.6230805368         2.051881852        0.5468146600     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8014724     RMS=    0.5683531048E-02
guidesymcheck> mean and sd:         0.4036349794        0.3121888007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4957337586        1.4957337586       -3.7852763966
guidesymcheck> mean and sd:         0.4111955614        0.3066045954 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36009 E=    -120.078816272090     steps=  102 RMS= 0.70030E-02 Markov E=    -120.801472396233     t=     2189.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36010 E=    -120.385198799511     steps=   71 RMS= 0.37850E-02 Markov E=    -120.801472396233     t=     2189.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36011 E=    -118.886935015195     steps=   87 RMS= 0.54015E-02 Markov E=    -120.801472396233     t=     2189.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36012 E=    -119.920415850835     steps=   89 RMS= 0.67041E-02 Markov E=    -120.801472396233     t=     2189.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36013 E=    -120.675747393618     steps=   92 RMS= 0.72784E-02 Markov E=    -120.801472396233     t=     2189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36014 E=    -120.688872090662     steps=   95 RMS= 0.58590E-02 Markov E=    -120.801472396233     t=     2189.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.73136730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42667514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87845768     iterations=     9 aa      1.83646         2.01095         1.48464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52000059     iterations=    10 aa     0.113529E-01    0.773110       -0.440084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87845768     iterations=    11 aa     -1.27046        -2.27933        -1.39821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50355238     iterations=    10 aa      1.33791       -0.142737        -1.09266    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42667514     iterations=    10 aa     -1.05160       -0.320514       -0.972029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77781023     iterations=    13 aa     0.952228E-01   -0.564043E-01   -0.647263    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73439900     iterations=     9 aa     -2.54325       -0.632588         1.30047    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77781023     iterations=    13 aa     0.108406        0.346554E-01     1.03939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52000059     iterations=     9 aa    -0.370952        0.682009        0.534425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77781023     iterations=    12 aa      3.23931        0.206934       -0.479080E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42667514     iterations=     7 aa     -1.06030       -0.302806        -1.00365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99652098     iterations=     9 aa     0.810426E-01    -1.46392       -0.409515E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87845768     iterations=     9 aa     -1.08734       -0.420745E-01     1.34048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73439900     iterations=     8 aa      1.25245        0.477811         2.60610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99652098     iterations=    13 aa     -2.27565        0.258655        -2.50634    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42667514     iterations=    14 aa     0.787499         1.96793        0.428322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90977648     iterations=    15 aa      1.42523        -2.26050         1.25057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78985578     iterations=    11 aa     -1.54713        -2.53857         1.52174    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42667514     iterations=    11 aa    -0.925616       -0.530990       -0.567298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90977648     iterations=    13 aa     0.899879        0.247769       -0.960356    
guidesymopt> BEST orientation guidesym value     -21.42667514     for aa    -0.9256158891       -0.5309899063       -0.5672976746     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6888721     RMS=    0.5859018195E-02
guidesymcheck> mean and sd:         0.3756261212        0.2782915505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.2777785557        1.2777785557       -3.5688522438
guidesymcheck> mean and sd:         0.3874391266        0.3239744588 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7942956115        2.4936710369       -3.7806068278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36015 E=    -120.562205874608     steps=   86 RMS= 0.77806E-02 Markov E=    -120.688872090662     t=     2189.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36016 E=    -120.657892013229     steps=   77 RMS= 0.69309E-02 Markov E=    -120.688872090662     t=     2189.3
guidesymopt> initial guidesym value for identity orientation=    -20.62830740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25031813    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59783841     iterations=     8 aa     -1.63714         1.33350        0.183479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75214325     iterations=    14 aa     -2.19052         1.66896        -1.29472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28427771     iterations=     7 aa     0.216150E-01    0.424020        -1.97234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75214325     iterations=    37 aa     -2.30177         1.36142        -1.23170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31064496     iterations=    13 aa     -1.01036        -2.13735       -0.840280E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67812546     iterations=    10 aa     0.191964        -2.49182         1.02586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36999154     iterations=    14 aa    -0.920655         1.26006        -1.70501    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25031813     iterations=    12 aa    -0.707193         2.27448         1.19292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73250810     iterations=    13 aa    -0.548491        0.697845       -0.298327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73141150     iterations=     8 aa     -1.08232        0.926447E-01     1.09777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67812546     iterations=     7 aa     -2.27882       -0.321554       -0.495478    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25031813     iterations=    11 aa      2.29044       -0.694708        -1.21225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25031813     iterations=    14 aa    -0.867442       -0.579765       -0.382040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46578148     iterations=    11 aa    -0.500394       -0.291288       -0.224838    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25031813     iterations=    13 aa     0.757563        -1.16564         2.37814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75214325     iterations=     9 aa    -0.888883        -2.10759        0.388804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16255572     iterations=     8 aa    -0.196070        0.440612        0.591277    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25031813     iterations=     7 aa    -0.536366       -0.896761        0.421977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67812546     iterations=    15 aa     -1.83158         2.04614        -1.29863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75214325     iterations=    18 aa     0.526768        0.712992        0.243101    
guidesymopt> BEST orientation guidesym value     -21.25031813     for aa      2.290440362       -0.6947076484        -1.212254365     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6578920     RMS=    0.6930936057E-02
guidesymcheck> mean and sd:         0.4001493266        0.3347716450 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7888956983        1.7888956983       -3.7501456204
guidesymcheck> mean and sd:         0.3851233900        0.2903230890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2756845967        1.5751847803       -3.4377585263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36017 E=    -120.172779384712     steps=   58 RMS= 0.64180E-02 Markov E=    -120.657892013229     t=     2189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36018 E=    -120.820283948585     steps=   55 RMS= 0.60730E-02 Markov E=    -120.657892013229     t=     2189.4
guidesymopt> initial guidesym value for identity orientation=    -20.56057341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56943137    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15367613     iterations=     8 aa     0.138551        -1.17262         1.65407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56943137     iterations=    11 aa     -2.62153        -1.72099        0.393748E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35508353     iterations=     7 aa    -0.407467       -0.434490        0.352595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30473611     iterations=     9 aa      1.15400        -1.71447        -1.71272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59887277     iterations=     6 aa     -1.50172         1.59176        0.738549E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26522538     iterations=     9 aa     -1.41016        -2.07687         1.39552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59887277     iterations=    10 aa     0.449885       -0.848511       -0.375379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57648316     iterations=    24 aa     -1.00463        0.859772        0.185406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57648316     iterations=     9 aa     0.954169         1.44355        -2.16940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11527256     iterations=    12 aa     -1.62559        0.793760       -0.823678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62050069     iterations=    13 aa    -0.405257E-01    -2.48167        0.957880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21698729     iterations=     9 aa     -1.04157        -2.19575        -2.08339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35508353     iterations=     6 aa      2.61754        0.696021E-01   -0.457328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56943137     iterations=    12 aa      2.39083        -2.07732       -0.257063E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15367613     iterations=    10 aa     0.617019E-01    -1.15763         1.54109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35508353     iterations=     9 aa    -0.184506       -0.606337         1.23941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59887277     iterations=    10 aa      1.14888        0.514262         2.34672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56943137     iterations=    10 aa     0.301715E-01    0.136068E-01     2.40436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62359599     iterations=    10 aa    -0.195493        -1.00533        -1.18568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74021359     iterations=    18 aa    -0.939864        -2.10846        0.354890    
guidesymopt> BEST orientation guidesym value     -21.15367613     for aa     0.1385506304        -1.172617931         1.654067681     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8202839     RMS=    0.6073031684E-02
guidesymcheck> mean and sd:         0.3932997114        0.2895312658 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4173566158        0.3387682264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6409614671        2.6118116687       -3.7550541698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36019 E=    -120.604606079161     steps=   62 RMS= 0.60882E-02 Markov E=    -120.820283948585     t=     2189.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36020 E=    -120.820038822922     steps=   70 RMS= 0.79311E-02 Markov E=    -120.820283948585     t=     2189.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36021 E=    -119.250025409001     steps=   70 RMS= 0.79895E-02 Markov E=    -120.820038822922     t=     2189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36022 E=    -120.424311934353     steps=  100 RMS= 0.74668E-02 Markov E=    -120.820038822922     t=     2189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36023 E=    -120.657890401812     steps=   70 RMS= 0.67107E-02 Markov E=    -120.820038822922     t=     2189.7
guidesymopt> initial guidesym value for identity orientation=    -20.58158179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26703279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64172913     iterations=     7 aa    -0.782341       -0.949086        -2.12326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81723487     iterations=    20 aa      1.46702         1.23652        -1.34171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78404131     iterations=    19 aa     0.720552        0.550279       -0.327296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32566294     iterations=     8 aa      1.69319        0.101882       -0.240287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25205237     iterations=     7 aa     0.461434E-01    0.429767        -2.13691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68329797     iterations=    15 aa    -0.340615        0.922673       -0.541616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59364544     iterations=    12 aa    -0.659440E-02   -0.260834E-01    -1.47479    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26703279     iterations=    12 aa    -0.500237       -0.895783        0.513064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81723487     iterations=    10 aa      1.74503       -0.446453         1.97040    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26703279     iterations=    11 aa      1.74617        -2.25913        -1.57312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34235288     iterations=     7 aa      1.17737        0.614194E-01    -2.67786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62173599     iterations=    12 aa     -1.07870         1.87503       -0.191523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56811043     iterations=    14 aa      1.63024         2.00527         1.82791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31593007     iterations=    11 aa    -0.424705        0.942321        0.440965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78404131     iterations=    15 aa     0.332541        0.860367        0.695597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28909212     iterations=    19 aa      1.01958       -0.613207       -0.991512    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26703279     iterations=    12 aa     0.756527E-01    -1.13553         1.54985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53915377     iterations=    10 aa    -0.648919        0.186667        -1.79168    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26703279     iterations=    13 aa     0.262670        -1.16369         1.82291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59364544     iterations=    15 aa     -3.11919       -0.281210        0.353848E-01
guidesymopt> BEST orientation guidesym value     -21.26703279     for aa    -0.5002367082       -0.8957826460        0.5130644207     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6578904     RMS=    0.6710686517E-02
guidesymcheck> mean and sd:         0.4057438619        0.3475324691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5580793257        1.5580793257       -3.2523110355
guidesymcheck> mean and sd:         0.4253541463        0.3706784770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5745436380        2.7054949233       -3.7519685401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36024 E=    -119.505729139872     steps=   91 RMS= 0.69074E-02 Markov E=    -120.657890401812     t=     2189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36025 E=    -120.657729811139     steps=   58 RMS= 0.66705E-02 Markov E=    -120.657890401812     t=     2189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36026 E=    -119.575700241660     steps=   89 RMS= 0.74129E-02 Markov E=    -120.657729811139     t=     2189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36027 E=    -118.882566978420     steps=   90 RMS= 0.61258E-02 Markov E=    -120.657729811139     t=     2189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36028 E=    -120.795309135458     steps=   56 RMS= 0.73526E-02 Markov E=    -120.657729811139     t=     2189.9
guidesymopt> initial guidesym value for identity orientation=    -20.64072212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65813121    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79832241     iterations=    11 aa      1.08196       -0.560916        -2.40657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61369984     iterations=    16 aa     -1.16466        -1.32970         2.52872    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30063682     iterations=    10 aa     -1.09742        0.924535        -2.61585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25730930     iterations=    13 aa      1.41524        0.901776        0.676340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68154840     iterations=    16 aa      1.13138        0.741888         2.53063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63729344     iterations=    12 aa     0.132446         1.00636        -1.82512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79832241     iterations=    12 aa     0.739569        0.545601       -0.388563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63729344     iterations=    15 aa    -0.900085        0.144389         1.04371    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24009402     iterations=    13 aa     -1.32467        0.396459       -0.666745    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30063682     iterations=    10 aa     -1.04191         2.27319         1.28294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82559784     iterations=    14 aa     0.352041        -2.21065       -0.841874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45431857     iterations=    14 aa     0.380218       -0.311761         1.08846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25295444     iterations=    12 aa      1.68137        0.234373E-01    -1.37392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26668874     iterations=     8 aa      1.48317        0.735118       -0.539813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68154840     iterations=    11 aa    -0.365419        -1.10300        -1.91249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41700971     iterations=    11 aa    -0.846196        0.320973         1.92157    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.30063682     iterations=    16 aa    -0.918273         1.45435        -3.07408    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41700971     iterations=    12 aa    -0.990416        0.116930         2.37092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51867747     iterations=     9 aa      1.67851         1.85896         1.12039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65813121     iterations=    15 aa     0.351490E-01   -0.113663E-01     2.91491    
guidesymopt> BEST orientation guidesym value     -21.30063682     for aa    -0.9182729183         1.454353094        -3.074077640     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7953091     RMS=    0.7352614164E-02
guidesymcheck> mean and sd:         0.4114930730        0.3743005108 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8183686332        1.8183686332       -3.4415533703
guidesymcheck> mean and sd:         0.4118557130        0.3607922592 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36029 E=    -119.926707442269     steps=   72 RMS= 0.55851E-02 Markov E=    -120.795309135458     t=     2190.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36030 E=    -120.687203349176     steps=  110 RMS= 0.72696E-02 Markov E=    -120.795309135458     t=     2190.1
guidesymopt> initial guidesym value for identity orientation=    -20.27223750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31213158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33558311     iterations=    12 aa     0.823053        0.326285       -0.582087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96311903     iterations=     7 aa     0.373253        -1.74498         1.45630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14605938     iterations=    24 aa     -1.95755        -1.19275         1.17808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19690399     iterations=    11 aa    -0.580812        0.231871        -2.18437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35809640     iterations=    19 aa     0.478065         1.62468       -0.161605    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31213158     iterations=    17 aa     0.160403        -1.14114         1.78223    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31213158     iterations=    21 aa      2.02238        -1.72299        -1.41644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06547358     iterations=    12 aa    -0.887879         1.95852        0.493911    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31213158     iterations=    11 aa      2.30836       -0.484429        -1.02054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42708400     iterations=    14 aa    -0.420363E-01    -2.31467       -0.986658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98537480     iterations=     9 aa      1.58712         2.67377        0.420947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54410662     iterations=    10 aa    -0.882159        0.931378        0.122485E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01723775     iterations=     8 aa    -0.863996        0.285981         2.07177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01200485     iterations=    12 aa    -0.743916        -1.87952         1.06991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14605938     iterations=    13 aa    -0.271825         2.26980        -1.16550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36560795     iterations=    13 aa     -1.95820         1.03608        0.739876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23857644     iterations=     9 aa    -0.225471         1.24945         1.60882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01723775     iterations=    10 aa     0.287557        0.725077        -1.01280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33558311     iterations=    14 aa    -0.104467         1.01521         1.82515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08474143     iterations=     8 aa     -1.24412         1.09192       -0.827180    
guidesymopt> BEST orientation guidesym value     -21.31213158     for aa      1.856518384         1.108114787       -0.2183513606     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6872033     RMS=    0.7269629802E-02
guidesymcheck> mean and sd:         0.3659735450        0.3314458399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3686441698        0.3276692017 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36031 E=    -118.647828469207     steps=   96 RMS= 0.69515E-02 Markov E=    -120.687203349176     t=     2190.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36032 E=    -120.027855944970     steps=  133 RMS= 0.61993E-02 Markov E=    -120.687203349176     t=     2190.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36033 E=    -120.853748487023     steps=  129 RMS= 0.58656E-02 Markov E=    -120.687203349176     t=     2190.3
guidesymopt> initial guidesym value for identity orientation=    -20.15075187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21343924    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43946912     iterations=    18 aa      2.06696         1.28421         1.56050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19313118     iterations=     9 aa     0.922434E-01   -0.323192         2.07379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08570974     iterations=     9 aa     0.177921        0.353330       -0.595644    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45134342     iterations=    40 aa     0.354308        0.864202        0.773472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03758946     iterations=    12 aa     0.414142E-01     1.59736         1.59227    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97815674     iterations=    10 aa      2.26991       -0.141496       -0.813855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45134342     iterations=     9 aa     0.982172E-01    0.978893         1.30598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20365176     iterations=    10 aa     0.257145        -2.04539        -1.77482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38057016     iterations=    11 aa     -1.33899        -2.05058        -1.25127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31244840     iterations=     9 aa     -1.99859         1.20530        0.682966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16120489     iterations=    10 aa     0.712680        -1.35870        -1.84165    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97815674     iterations=    15 aa    -0.772148E-01    -1.10263         1.52292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45134342     iterations=    13 aa     0.884678        0.305782       -0.803131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30273174     iterations=    12 aa    -0.728041         1.72703        -1.57659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25782156     iterations=    11 aa    -0.643574        -1.29283       -0.388423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43283032     iterations=    10 aa     -2.57719         1.43103         1.13611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16120489     iterations=    10 aa      1.14159       -0.699940       -0.962133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38057016     iterations=     8 aa    -0.226028E-01     1.06767        -1.01822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19955126     iterations=     7 aa    -0.763208         1.56744        0.540703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29156336     iterations=     9 aa    -0.946259         1.19546       -0.136418    
guidesymopt> BEST orientation guidesym value     -20.97815674     for aa      2.269911878       -0.1414957981       -0.8138548058     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8537485     RMS=    0.5865577350E-02
guidesymcheck> mean and sd:         0.4359565186        0.3618150299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6622830453        1.6622830453       -3.4348924718
guidesymcheck> mean and sd:         0.4388067537        0.3690637897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6244716755        2.2828170529       -3.6292336563
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36034 E=    -119.892066723451     steps=   98 RMS= 0.79581E-02 Markov E=    -120.853748487023     t=     2190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36035 E=    -120.029620691860     steps=  103 RMS= 0.57127E-02 Markov E=    -120.853748487023     t=     2190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36036 E=    -120.925673749507     steps=   71 RMS= 0.76213E-02 Markov E=    -120.853748487023     t=     2190.5
guidesymopt> initial guidesym value for identity orientation=    -20.23186850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36200423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47787119     iterations=    13 aa      1.27952        -2.31188         1.27625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18831819     iterations=     9 aa     -1.21182         1.12105        -1.50116    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60114158     iterations=    15 aa      1.83827         1.96233         1.62636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37807128     iterations=    14 aa     -2.56903        0.115172E-01     1.15777    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21254890     iterations=    13 aa      2.27592       -0.548975       -0.968255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60114158     iterations=    14 aa     0.755868         1.25291        -2.36566    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21254890     iterations=    12 aa     0.863288         2.04743        0.596009    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21254890     iterations=    22 aa     0.342803E-01    -1.13563         1.73235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60114158     iterations=    16 aa     0.272937         1.25632        -1.82344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26185963     iterations=     9 aa     0.591166E-01   -0.810348        -1.71046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30453072     iterations=     9 aa    -0.288835        0.131291        -2.54058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47787119     iterations=    15 aa     0.978639        0.989882E-01    -1.18177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51164217     iterations=    26 aa     -1.30668       -0.320104       -0.906390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07053921     iterations=    12 aa      2.35511        0.252031        0.183587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29658942     iterations=     9 aa      2.93559        0.729789        -1.03866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07521058     iterations=     8 aa    -0.318567       -0.474561         2.82097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11232023     iterations=     9 aa     -2.19102        -1.61648        -1.04218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58986111     iterations=     8 aa     -1.13716         1.13358         2.53633    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21254890     iterations=     7 aa     -1.15274         2.35500         1.37737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47787119     iterations=    17 aa     0.507819E-01     1.01475         1.43983    
guidesymopt> BEST orientation guidesym value     -21.21254890     for aa     -1.152741187         2.355001093         1.377374105     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9256737     RMS=    0.7621313394E-02
guidesymcheck> mean and sd:         0.3856289247        0.3154650865 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4243371757        1.4243371757       -3.5711179299
guidesymcheck> mean and sd:         0.3957477313        0.3576574530 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6218810528        2.3757622846       -3.5666605586
      58        1.8438804978        2.5562512253       -3.5736366558
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36037 E=     -119.4498752735 steps=   48 RMS= 0.74754E-02                               t=     2190.6
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36038 E=     -118.6977025300 steps=   46 RMS= 0.61670E-02                               t=     2190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36039 E=    -119.422365474501     steps=   62 RMS= 0.77322E-02 Markov E=    -120.925673749507     t=     2190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36040 E=    -120.555792916960     steps=   78 RMS= 0.77913E-02 Markov E=    -120.925673749507     t=     2190.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36041 E=    -118.843260324879     steps=  150 RMS= 0.71659E-02 Markov E=    -120.925673749507     t=     2190.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36042 E=    -119.901638121474     steps=  102 RMS= 0.69510E-02 Markov E=    -120.925673749507     t=     2190.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36043 E=    -120.398608834194     steps=   65 RMS= 0.53240E-02 Markov E=    -120.925673749507     t=     2190.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36044 E=    -120.336968986548     steps=   72 RMS= 0.57020E-02 Markov E=    -120.925673749507     t=     2190.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36045 E=    -119.943751184675     steps=  148 RMS= 0.60096E-02 Markov E=    -120.925673749507     t=     2191.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36046 E=    -119.281427092405     steps=   93 RMS= 0.68554E-02 Markov E=    -120.925673749507     t=     2191.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36047 E=    -119.653072051360     steps=  128 RMS= 0.60774E-02 Markov E=    -120.925673749507     t=     2191.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36048 E=    -120.239857800639     steps=   77 RMS= 0.71337E-02 Markov E=    -120.925673749507     t=     2191.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36049 E=    -120.273571810720     steps=   72 RMS= 0.68925E-02 Markov E=    -120.925673749507     t=     2191.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36050 E=    -120.017503520274     steps=   88 RMS= 0.57680E-02 Markov E=    -120.925673749507     t=     2191.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36051 E=    -120.509369576988     steps=  124 RMS= 0.77359E-02 Markov E=    -120.925673749507     t=     2191.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36052 E=    -119.404069073917     steps=  153 RMS= 0.64123E-02 Markov E=    -120.925673749507     t=     2191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36053 E=    -119.307804984254     steps=  119 RMS= 0.76705E-02 Markov E=    -120.925673749507     t=     2191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36054 E=    -119.509368913639     steps=   83 RMS= 0.56892E-02 Markov E=    -120.925673749507     t=     2191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36055 E=    -120.925482449048     steps=   58 RMS= 0.79751E-02 Markov E=    -120.925673749507     t=     2191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36056 E=    -120.590053133054     steps=   66 RMS= 0.75493E-02 Markov E=    -120.925482449048     t=     2191.6
guidesymopt> initial guidesym value for identity orientation=    -20.31315884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55269053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52048934     iterations=    15 aa      2.29127        0.779861E-01     1.27327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12608616     iterations=    11 aa     -2.32373        0.853216         1.21687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53860844     iterations=    24 aa     0.324044        -2.07275       -0.843629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52048934     iterations=    12 aa      1.14119        -1.65942        0.864947E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40042764     iterations=     9 aa      1.14920         1.38585        -1.10091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49686448     iterations=    12 aa     0.503663E-01    -2.31293       -0.652053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05602326     iterations=    12 aa    -0.708941         1.15838         1.40702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18649671     iterations=    13 aa      1.08301       -0.667606       -0.508821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52048934     iterations=    19 aa      2.33847        0.390254         1.39968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29877936     iterations=    10 aa      1.64650         2.10543       -0.771541    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55269053     iterations=    12 aa     0.153500        0.521070E-01    -1.82588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52048934     iterations=    13 aa     -1.28643        0.129446         1.64453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32678737     iterations=    13 aa     -2.64438       -0.390647         1.24049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43194589     iterations=    16 aa    -0.488368        -1.38554       -0.401955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49686448     iterations=    11 aa     0.818305        0.928154        -2.46340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23065968     iterations=    10 aa     0.860881         1.75763         1.45733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47936559     iterations=    11 aa    -0.760074         1.07230         2.61130    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33604244     iterations=    10 aa      2.23508        0.628369E-01   -0.703523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21282614     iterations=    10 aa      1.44174       -0.604442         2.26401    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59062654     iterations=     7 aa     0.682046        0.901007        0.102869    
guidesymopt> BEST orientation guidesym value     -21.33604244     for aa      2.235080074        0.6283688110E-01   -0.7035233986     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5900531     RMS=    0.7549258763E-02
guidesymcheck> mean and sd:         0.3924479510        0.3406213152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7273137241        1.7273137241       -3.1150928661
guidesymcheck> mean and sd:         0.4056989116        0.3702681421 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6652543424        1.6966235317       -3.5249951563
      58        1.8001572562        2.6031578526       -3.5789717558
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36057 E=     -119.5742094991 steps=   68 RMS= 0.76800E-02                               t=     2191.6
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36058 E=     -118.3810929807 steps=   58 RMS= 0.66087E-02                               t=     2191.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36059 E=    -119.129104961945     steps=   92 RMS= 0.54713E-02 Markov E=    -120.590053133054     t=     2191.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36060 E=    -120.738481723789     steps=  117 RMS= 0.75736E-02 Markov E=    -120.590053133054     t=     2191.8
guidesymopt> initial guidesym value for identity orientation=    -20.13886271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33225636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07858143     iterations=     9 aa     0.279766       -0.286787         2.90664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27638361     iterations=    10 aa     -2.00817        -2.25203       -0.970929E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27638361     iterations=    10 aa    -0.205119        0.582553E-01     3.07257    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33225636     iterations=     8 aa      2.50589        0.163810        0.994914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21654424     iterations=    16 aa     -2.63007        0.578353       -0.703559    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56690446     iterations=     8 aa     -1.03692        -1.74614        0.250608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48160197     iterations=     6 aa    -0.456446         2.48758        0.607130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15479277     iterations=    13 aa    -0.939848         1.83865        0.747859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13970248     iterations=    12 aa      2.91167       -0.877145        0.611589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27025328     iterations=    10 aa      1.08970         1.85756         1.86248    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56690446     iterations=     7 aa      1.18567        -2.09788         1.43269    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56690446     iterations=     9 aa      1.21750        0.103218        -1.33184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27025328     iterations=     9 aa     -1.41488       -0.697863         1.23322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08752162     iterations=    11 aa     -1.58817         1.91424        0.337174    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70050842     iterations=    10 aa    -0.640702         2.40980         1.23816    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70050842     iterations=    13 aa    -0.656586       -0.741189        0.367054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28111474     iterations=     8 aa     -1.31161         2.01372       -0.405350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33225636     iterations=    11 aa     -1.04257       -0.124694         1.99580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39892210     iterations=    11 aa     -1.21756        0.114061         1.69442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48160197     iterations=    10 aa     0.112313       -0.758512         1.27078    
guidesymopt> BEST orientation guidesym value     -20.70050842     for aa    -0.6407021867         2.409801036         1.238163570     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7384817     RMS=    0.7573553197E-02
guidesymcheck> mean and sd:         0.4554424714        0.3391636234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5290582499        1.5290582499       -3.6336953565
guidesymcheck> mean and sd:         0.4591464099        0.3735130354 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5920280024        2.3468861533       -3.6832254600
      58        1.9994536890        2.7420915157       -3.4827270114
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36061 E=     -120.1338110833 steps=   76 RMS= 0.63863E-02                               t=     2191.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36062 E=     -118.6962258548 steps=   50 RMS= 0.69231E-02                               t=     2191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36063 E=    -119.457379497489     steps=   84 RMS= 0.61677E-02 Markov E=    -120.738481723789     t=     2191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36064 E=    -120.152644640012     steps=  102 RMS= 0.70271E-02 Markov E=    -120.738481723789     t=     2192.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36065 E=    -120.029008863059     steps=  107 RMS= 0.78174E-02 Markov E=    -120.738481723789     t=     2192.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36066 E=    -119.929937651672     steps=  112 RMS= 0.74846E-02 Markov E=    -120.738481723789     t=     2192.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36067 E=    -119.835749659409     steps=   72 RMS= 0.68510E-02 Markov E=    -120.738481723789     t=     2192.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36068 E=    -120.161058436007     steps=   54 RMS= 0.73771E-02 Markov E=    -120.738481723789     t=     2192.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36069 E=    -119.017277437853     steps=   82 RMS= 0.68192E-02 Markov E=    -120.738481723789     t=     2192.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36070 E=    -120.749111481060     steps=   53 RMS= 0.77969E-02 Markov E=    -120.738481723789     t=     2192.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.11694802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31957934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15274132     iterations=    12 aa      1.81645        0.837551         1.82579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98753766     iterations=     9 aa      1.18012        -1.05852        -1.90837    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56751960     iterations=     9 aa      1.40847        -2.02386         1.51992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47668429     iterations=     9 aa    -0.134101        -2.24328        -1.03158    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56751960     iterations=     6 aa     -2.11315       -0.276467       -0.877930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17500747     iterations=     8 aa    -0.444109       -0.974725       -0.846994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47668429     iterations=    14 aa      1.53048         2.44128         1.68898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34544258     iterations=     8 aa    -0.610298         1.73974        -2.07258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18612617     iterations=    11 aa     0.717334       -0.262424        -2.06742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17500747     iterations=    12 aa    -0.623501       -0.910762        -1.15726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51099580     iterations=     7 aa    -0.872630        0.826812E-01    -2.14178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95291210     iterations=    11 aa     0.118707        0.388304         2.21049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24008352     iterations=     9 aa     -1.97631        0.823728         1.74507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14080770     iterations=     8 aa     0.110513        -1.17946        0.374856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16046092     iterations=    12 aa    -0.112044        -2.75186        0.949201E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47668429     iterations=     8 aa      2.11120         1.33135         1.44326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30343184     iterations=     8 aa      2.46593        0.323791E-02    0.970650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98316836     iterations=    16 aa      2.08868        -1.35484       -0.190336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37705592     iterations=    17 aa     -1.84241         2.10005        -1.43148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37705592     iterations=    17 aa     0.982687       -0.952547        -2.66161    
guidesymopt> BEST orientation guidesym value     -20.56751960     for aa      1.408465876        -2.023863753         1.519924562     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7491115     RMS=    0.7796939139E-02
guidesymcheck> mean and sd:         0.4647942895        0.3827865859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.3721586223        2.3721586223       -3.6463798075
guidesymcheck> mean and sd:         0.4510278780        0.3239337023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6301425655        4.0023011878       -3.6463798075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36071 E=    -119.611117195206     steps=   87 RMS= 0.62154E-02 Markov E=    -120.749111481060     t=     2192.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36072 E=    -120.090128374759     steps=   67 RMS= 0.68675E-02 Markov E=    -120.749111481060     t=     2192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36073 E=    -120.738975715957     steps=   53 RMS= 0.76595E-02 Markov E=    -120.749111481060     t=     2192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36074 E=    -120.742426023120     steps=   72 RMS= 0.75245E-02 Markov E=    -120.749111481060     t=     2192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36075 E=    -120.749533071699     steps=   58 RMS= 0.57473E-02 Markov E=    -120.749111481060     t=     2192.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36076 E=    -120.120332047833     steps=   58 RMS= 0.76215E-02 Markov E=    -120.749533071699     t=     2192.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36077 E=    -119.800923451681     steps=   96 RMS= 0.64681E-02 Markov E=    -120.749533071699     t=     2192.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36078 E=    -120.749942503175     steps=   62 RMS= 0.34380E-02 Markov E=    -120.749533071699     t=     2192.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36079 E=    -119.621789976879     steps=   85 RMS= 0.77283E-02 Markov E=    -120.749942503175     t=     2192.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36080 E=    -119.316173644067     steps=  132 RMS= 0.54654E-02 Markov E=    -120.749942503175     t=     2192.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36081 E=    -120.749431457228     steps=   71 RMS= 0.58376E-02 Markov E=    -120.749942503175     t=     2192.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36082 E=    -120.410699104354     steps=   67 RMS= 0.67777E-02 Markov E=    -120.749431457228     t=     2192.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36083 E=    -120.738826880037     steps=   67 RMS= 0.71357E-02 Markov E=    -120.749431457228     t=     2192.9
guidesymopt> initial guidesym value for identity orientation=    -20.39104534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42723334    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09002707     iterations=     9 aa      1.23766         1.01386         2.35780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16806630     iterations=     9 aa     0.523959        -2.17494        -1.91920    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66187740     iterations=    14 aa      1.31155        -1.51245       -0.122857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09931848     iterations=     7 aa     -1.02724         1.06011         1.13711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45240595     iterations=     9 aa    -0.233808         1.06421         1.93294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35562666     iterations=    10 aa     0.785737       -0.397198        0.751153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18637798     iterations=     8 aa     0.367863E-01    -2.03333        0.344439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34583935     iterations=    24 aa     -1.23939         2.12372       -0.510746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28042058     iterations=    11 aa      1.23386        -1.06221         1.31081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53019754     iterations=    10 aa     0.357732         1.33209        -1.47661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16806630     iterations=    23 aa      1.69010        0.285025        0.117365    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74251036     iterations=    11 aa    -0.820792       -0.439207       -0.253642    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74251036     iterations=    16 aa    -0.959051        0.763423        -2.35993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02519019     iterations=     9 aa    -0.919484        -2.35293         1.86127    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74251036     iterations=    10 aa    -0.683183       -0.631306        0.218425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02519019     iterations=    12 aa      1.28498       -0.824421E-01    0.525304    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62464307     iterations=    13 aa      2.65518       -0.156675       -0.877991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66187740     iterations=    11 aa     0.107317         1.28698        -1.56674    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23693490     iterations=     7 aa    -0.299642        0.679839E-01    -2.14913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66187740     iterations=    11 aa    -0.388759        -2.20080        -1.19593    
guidesymopt> BEST orientation guidesym value     -20.74251036     for aa    -0.6831834945       -0.6313063310        0.2184252374     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7388269     RMS=    0.7135650006E-02
guidesymcheck> mean and sd:         0.4942983999        0.4419903097 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.2933596766        2.2933596766       -3.7060822738
      58        2.3750497350        2.3750497350       -3.4889242570
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36084 E=     -119.0598399427 steps=   50 RMS= 0.55845E-02                               t=     2192.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36085 E=     -119.1803041578 steps=   90 RMS= 0.70647E-02                               t=     2193.0
guidesymcheck> mean and sd:         0.5187479378        0.4394115417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.6332581661        3.3590985920       -3.2907742939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36086 E=    -119.191453230898     steps=  141 RMS= 0.72478E-02 Markov E=    -120.738826880037     t=     2193.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36087 E=    -119.585949794096     steps=   69 RMS= 0.74525E-02 Markov E=    -120.738826880037     t=     2193.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36088 E=    -120.233885370155     steps=  111 RMS= 0.65732E-02 Markov E=    -120.738826880037     t=     2193.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36089 E=    -119.410103427485     steps=   95 RMS= 0.75052E-02 Markov E=    -120.738826880037     t=     2193.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36090 E=    -120.102484380782     steps=   55 RMS= 0.74486E-02 Markov E=    -120.738826880037     t=     2193.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36091 E=    -120.459350548660     steps=  114 RMS= 0.63652E-02 Markov E=    -120.738826880037     t=     2193.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36092 E=    -120.731539490553     steps=  126 RMS= 0.62678E-02 Markov E=    -120.738826880037     t=     2193.4
guidesymopt> initial guidesym value for identity orientation=    -20.01431500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19780684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24684589     iterations=     9 aa     0.928613        -1.63256       -0.149652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27848408     iterations=    13 aa     0.566602       -0.358512        0.826640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52788195     iterations=     8 aa    -0.323319        -2.23126        -1.12677    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19780684     iterations=    10 aa    -0.150571        -1.08304         1.45941    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19780684     iterations=    13 aa    -0.840218       -0.521063       -0.139016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19780684     iterations=    12 aa     -1.05866        0.622736        -2.09383    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19780684     iterations=     8 aa      2.23161        0.929722E-01   -0.668295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09215329     iterations=    16 aa     0.626782E-01    -1.97410       -0.613344E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15159749     iterations=    11 aa      1.40978         2.16627         1.41786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25148594     iterations=    18 aa     -1.33006       -0.881283        -1.74981    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19780684     iterations=    12 aa    -0.329721       -0.996147         1.13281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16984344     iterations=    10 aa     -1.42698       -0.480253        0.545332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05475393     iterations=     8 aa     -1.67167         1.08767        0.115674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24684589     iterations=    14 aa     -1.50685        -1.08470         2.53016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52788195     iterations=    16 aa      2.19595        0.849292         1.31354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96010388     iterations=    15 aa      2.49340        -1.08129       -0.365945E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99412339     iterations=    10 aa     -1.36134       -0.477690       -0.558613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27743869     iterations=     7 aa     -1.20742         2.13576        0.141746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96047268     iterations=    14 aa      1.03614        0.701375        0.381494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43806723     iterations=    13 aa    -0.615156         2.46253        0.719368    
guidesymopt> BEST orientation guidesym value     -21.19780684     for aa    -0.3297213406       -0.9961470517         1.132811936     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7315395     RMS=    0.6267838207E-02
guidesymcheck> mean and sd:         0.3773338200        0.3644431429 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.5822902035        1.5822902035       -3.6549976878
      58        1.7712033697        1.7712033697       -3.6129298713
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36093 E=     -119.1986066412 steps=   69 RMS= 0.72376E-02                               t=     2193.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36094 E=     -118.5061140766 steps=   48 RMS= 0.72581E-02                               t=     2193.5
guidesymcheck> mean and sd:         0.4003141630        0.4023262174 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.7541908108        2.4043788248       -2.0708908693
      49        1.9465719252        2.9279233063       -3.2935536500
guidesymcheck> suggest replacing atom       49 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36095 E=     -119.5955418205 steps=   64 RMS= 0.79473E-02                               t=     2193.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36096 E=     -120.3455080473 steps=  105 RMS= 0.69512E-02                               t=     2193.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36097 E=    -119.219504355873     steps=   96 RMS= 0.77185E-02 Markov E=    -120.731539490553     t=     2193.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36098 E=    -119.687646018825     steps=  122 RMS= 0.66368E-02 Markov E=    -120.731539490553     t=     2193.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36099 E=    -120.068984539951     steps=   82 RMS= 0.50210E-02 Markov E=    -120.731539490553     t=     2193.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36100 E=    -120.425915904210     steps=   82 RMS= 0.42398E-02 Markov E=    -120.731539490553     t=     2193.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36101 E=    -120.541991212846     steps=   91 RMS= 0.70699E-02 Markov E=    -120.731539490553     t=     2193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36102 E=    -120.731221718522     steps=   58 RMS= 0.72719E-02 Markov E=    -120.731539490553     t=     2193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36103 E=    -119.587720306529     steps=  101 RMS= 0.58864E-02 Markov E=    -120.731221718522     t=     2193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36104 E=    -120.481078677058     steps=   99 RMS= 0.75401E-02 Markov E=    -120.731221718522     t=     2194.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36105 E=    -120.105772260587     steps=  101 RMS= 0.78926E-02 Markov E=    -120.731221718522     t=     2194.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36106 E=    -120.388613286301     steps=   62 RMS= 0.65816E-02 Markov E=    -120.731221718522     t=     2194.1
guidesymopt> initial guidesym value for identity orientation=    -20.06952484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22893463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99149677     iterations=    13 aa    -0.253282         1.58618        0.519527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20516907     iterations=     9 aa     0.101217        -1.95560       -0.403142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15316695     iterations=    10 aa     0.520702       -0.975066E-01    -2.95879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83082752     iterations=    19 aa    -0.115904         1.58512         1.74605    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36291584     iterations=    16 aa     -2.45169        -1.04344         1.10254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83082752     iterations=    14 aa     0.151022         1.50287         1.47553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17965346     iterations=     8 aa     0.959517        0.131398       -0.614222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19538952     iterations=    10 aa      1.27012        0.177274         1.52211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99389240     iterations=     7 aa    -0.144590        0.310374         2.72978    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98752804     iterations=    11 aa     -1.02034       -0.133818       -0.933119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03623820     iterations=    12 aa      1.70778        0.106132        0.731365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24331404     iterations=    17 aa     0.650309         2.44291       -0.449009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59714563     iterations=    17 aa     -2.17167       -0.652093E-01   -0.956424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86124930     iterations=    11 aa     0.909542E-01    -1.31031        -2.34068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10258933     iterations=     9 aa      1.41508        0.531765        -2.23426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10520003     iterations=    12 aa     0.394953       -0.331198       -0.384108E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22893463     iterations=     5 aa    -0.113422        0.858046       -0.545717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40376381     iterations=    15 aa     -2.36242        0.888381        -1.09463    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43780773     iterations=    10 aa     -1.22657        0.687608E-01     1.31221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07636728     iterations=    15 aa     -1.90326        -1.18177       -0.974267    
guidesymopt> BEST orientation guidesym value     -20.98752804     for aa     -1.020344116       -0.1338180278       -0.9331190587     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3886133     RMS=    0.6581560756E-02
guidesymcheck> mean and sd:         0.4068502891        0.3698403409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6008679961        1.6008679961       -3.4930691008
guidesymcheck> mean and sd:         0.4281357711        0.4034285192 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8500848659        1.9955227732       -3.7382133123
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36107 E=    -118.678741281688     steps=  107 RMS= 0.75153E-02 Markov E=    -120.388613286301     t=     2194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36108 E=    -119.788739601746     steps=  143 RMS= 0.65076E-02 Markov E=    -120.388613286301     t=     2194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36109 E=    -119.333832045877     steps=   92 RMS= 0.70627E-02 Markov E=    -120.388613286301     t=     2194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36110 E=    -119.701959042447     steps=  122 RMS= 0.60018E-02 Markov E=    -120.388613286301     t=     2194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36111 E=    -120.362968976359     steps=   83 RMS= 0.69070E-02 Markov E=    -120.388613286301     t=     2194.4
guidesymopt> initial guidesym value for identity orientation=    -20.35325098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66724806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50268607     iterations=     9 aa    -0.604800E-01     1.23079         1.41438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37099485     iterations=     7 aa      1.15084         1.44908       -0.637854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50268607     iterations=     8 aa      1.00065        0.535805       -0.587459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50268607     iterations=    12 aa     -2.13113       -0.236058       -0.873231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37099485     iterations=     8 aa     -1.57724       -0.357400        -1.84824    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92900307     iterations=    11 aa     0.502829E-01     2.33499         1.01889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39633329     iterations=     9 aa     0.854618         2.44711       -0.918088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66724806     iterations=    14 aa      2.11348         1.20944         1.51749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66724806     iterations=    19 aa     0.374115E-02     1.25488        -1.36574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19185813     iterations=    10 aa     -1.51266         1.32815       -0.923029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32516453     iterations=     8 aa     -2.27295        0.908906        0.225235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25205066     iterations=     8 aa      1.25067        -1.95950       -0.982429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18159493     iterations=    15 aa      2.06375        -1.26214         1.44985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53710408     iterations=    15 aa     0.348433        -2.42997         1.01068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43904364     iterations=    10 aa    -0.295203        -1.11480        0.433393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21717883     iterations=    14 aa     0.446596E-01     2.12472        -2.23678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15072155     iterations=    14 aa     0.618336E-01    -2.79367        -1.18958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26427719     iterations=    22 aa    -0.266031         2.72111       -0.579999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19411054     iterations=     5 aa    -0.901800E-01   -0.793283        0.854803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19185813     iterations=    14 aa      1.11312        0.682979        0.993207    
guidesymopt> BEST orientation guidesym value     -20.92900307     for aa     0.5028294667E-01     2.334987084         1.018893556     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3629690     RMS=    0.6907039942E-02
guidesymcheck> mean and sd:         0.4715776186        0.3921110784 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7947172685        1.7947172685       -3.8166748766
guidesymcheck> mean and sd:         0.4531867384        0.3923900239 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7344055533        2.7611979699       -3.4225986405
       2        1.8502052558        2.1060608437       -3.7182512000
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36112 E=     -118.8536006758 steps=   68 RMS= 0.76393E-02                               t=     2194.5
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36113 E=     -119.1593191416 steps=  111 RMS= 0.58024E-02                               t=     2194.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36114 E=    -119.961823598192     steps=  133 RMS= 0.77084E-02 Markov E=    -120.362968976359     t=     2194.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36115 E=    -120.069484494876     steps=  130 RMS= 0.61995E-02 Markov E=    -120.362968976359     t=     2194.7
guidesymopt> initial guidesym value for identity orientation=    -20.18354448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76265235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76265235     iterations=    11 aa     0.530185        -1.95770       -0.697176    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47970888     iterations=    16 aa     0.990366        -2.19132         1.26035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23174909     iterations=    13 aa     0.644281        0.644161        0.462304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16978205     iterations=     9 aa      2.94340        0.348313       -0.201607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05521733     iterations=    13 aa      1.69924        0.276375       -0.163666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21997329     iterations=    20 aa    -0.323877         2.33444       -0.190780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34959421     iterations=    13 aa     -1.08170       -0.501245         1.70727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22142397     iterations=     9 aa      1.71033        0.874633        -1.60763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16106393     iterations=     9 aa     0.776919         1.41578         2.02394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97584304     iterations=    13 aa      1.74268        0.393517         1.03222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47970888     iterations=    13 aa     -2.30319        0.246335        -1.10323    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76265235     iterations=    11 aa     -1.32640       -0.774457         2.20545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40242249     iterations=    13 aa     -1.44494        0.710366E-01    -1.93502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36802142     iterations=    11 aa     -1.57534         1.73151        0.340241E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19625637     iterations=    16 aa     0.475913        -1.05052       -0.886720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19625637     iterations=     7 aa      1.05482         1.19065         2.55684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47970888     iterations=    12 aa      1.68638        -1.97168         1.48290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40242249     iterations=    13 aa      1.85077        0.878094       -0.822153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22142397     iterations=    10 aa     -1.13199         1.32881         1.06698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60926096     iterations=     9 aa      2.31556        0.341376         1.09998    
guidesymopt> BEST orientation guidesym value     -20.76265235     for aa     -1.326396515       -0.7744570770         2.205449880     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0694845     RMS=    0.6199461521E-02
guidesymcheck> mean and sd:         0.4564580426        0.3500169131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5818320269        1.5818320269       -2.7218029544
guidesymcheck> mean and sd:         0.4718772634        0.3731844865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8627674638        2.7121519711       -3.2880677730
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36116 E=    -119.998140826264     steps=   89 RMS= 0.68007E-02 Markov E=    -120.069484494876     t=     2194.8
guidesymopt> initial guidesym value for identity orientation=    -20.57074035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76767901    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99004254     iterations=    17 aa    -0.128279         2.37154         1.05064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27388742     iterations=     7 aa     -2.43598       -0.291910         1.91221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60907558     iterations=    17 aa     -1.66412         2.08153         1.04752    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53759736     iterations=    11 aa     -1.58980         1.12931       -0.618916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49967288     iterations=    15 aa      1.43114        -1.56964        -1.94014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49950741     iterations=     9 aa      1.21460        0.653725        -2.26249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52119094     iterations=     8 aa     -2.10711        -1.49148       -0.555030E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32210147     iterations=     8 aa     -1.13890        -1.65804         2.16045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72449925     iterations=    14 aa     -2.39721        0.600217       -0.964868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84400332     iterations=    10 aa     -1.44995         1.75314         1.42167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84400332     iterations=     9 aa     -1.11442       -0.603838        -1.06263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49950741     iterations=    14 aa    -0.447184        -2.07615       -0.506552    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02175948     iterations=    20 aa     -1.27036       -0.815942         2.28385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84400332     iterations=    14 aa     0.989632         1.67371       -0.919509E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69884127     iterations=    15 aa     -1.61450         1.15560        0.213541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52119094     iterations=    11 aa     0.621240       -0.394842        -2.42993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53068964     iterations=    11 aa     -1.79554         1.33127        0.477864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99004254     iterations=    22 aa    -0.241704         2.38555         1.09388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34708321     iterations=    13 aa     -1.05243       -0.709801        -1.73322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72449925     iterations=     9 aa     0.764844        -2.44424         1.10639    
guidesymopt> BEST orientation guidesym value     -21.02175948     for aa     -1.270360354       -0.8159424321         2.283849687     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9981408     RMS=    0.6800663764E-02
guidesymcheck> mean and sd:         0.4661932851        0.4467217285 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.5288057751        2.5288057751       -3.0427229291
guidesymcheck> mean and sd:         0.4516997453        0.3633874830 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36117 E=    -118.766023220535     steps=  105 RMS= 0.71454E-02 Markov E=    -119.998140826264     t=     2194.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36118 E=    -119.281876936482     steps=  107 RMS= 0.59365E-02 Markov E=    -119.998140826264     t=     2195.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36119 E=    -119.719557771532     steps=   98 RMS= 0.65562E-02 Markov E=    -119.998140826264     t=     2195.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36120 E=    -118.672864938358     steps=   81 RMS= 0.70848E-02 Markov E=    -119.998140826264     t=     2195.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36121 E=    -119.839286755411     steps=   89 RMS= 0.79374E-02 Markov E=    -119.998140826264     t=     2195.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36122 E=    -120.028099651532     steps=   86 RMS= 0.68623E-02 Markov E=    -119.998140826264     t=     2195.2
guidesymopt> initial guidesym value for identity orientation=    -20.63312676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04948896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45969861     iterations=     7 aa     -1.51313       -0.517939        -1.68565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70352024     iterations=     8 aa    -0.761800         2.04609       -0.189854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59284933     iterations=     9 aa    -0.367000E-01    -2.00121       -0.318610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04948896     iterations=    10 aa     -1.29375       -0.424692         1.87028    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08742043     iterations=    12 aa    -0.263292       -0.964231         1.19564    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08742043     iterations=    11 aa      2.32861       -0.329875       -0.848926    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08742043     iterations=    21 aa      2.06059        -1.62224        -1.28357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69487685     iterations=    13 aa      1.24287        0.407813         2.01326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58518790     iterations=     8 aa     -2.25920        -1.29029       -0.114751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64267499     iterations=     9 aa      2.58637        0.716042E-01   -0.920464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30212812     iterations=     9 aa     -2.36958        0.262626        -1.85414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70352024     iterations=     8 aa     -1.98829        -2.39091         1.52711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37588065     iterations=     6 aa     -1.26308        0.730338       -0.675649    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08742043     iterations=    17 aa      1.36341        -2.62148        -1.46879    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08742043     iterations=    11 aa    -0.997932        0.689506        -2.28760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56241477     iterations=     6 aa    -0.246683        0.234937E-01    -1.70274    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08742043     iterations=    12 aa    -0.932980        0.936097        -2.59625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59284933     iterations=    15 aa    -0.257143         1.12512       -0.710455E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69487685     iterations=     9 aa      1.00774       -0.427528        0.755176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75170771     iterations=    16 aa     -2.04048        -2.17911        0.267300    
guidesymopt> BEST orientation guidesym value     -21.08742043     for aa    -0.9329798364        0.9360974087        -2.596247841     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0280997     RMS=    0.6862296085E-02
guidesymcheck> mean and sd:         0.4619463120        0.4248552237 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.2869640393        2.2869640393       -3.7645346192
guidesymcheck> mean and sd:         0.4502785140        0.4095393267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8483600267        2.1103435168       -3.6158031310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36123 E=    -118.608432227435     steps=  103 RMS= 0.73032E-02 Markov E=    -120.028099651532     t=     2195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36124 E=    -119.826137068545     steps=   81 RMS= 0.53014E-02 Markov E=    -120.028099651532     t=     2195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36125 E=    -118.861547738816     steps=  114 RMS= 0.61558E-02 Markov E=    -120.028099651532     t=     2195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36126 E=    -119.265324540243     steps=  102 RMS= 0.50908E-02 Markov E=    -120.028099651532     t=     2195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36127 E=    -120.402295924811     steps=  120 RMS= 0.73872E-02 Markov E=    -120.028099651532     t=     2195.5
guidesymopt> initial guidesym value for identity orientation=    -20.61312936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09184721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58507770     iterations=    11 aa    -0.226230E-01    -1.31714         1.24843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86092091     iterations=     8 aa     0.467983E-01   -0.321728        -2.45232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73725214     iterations=    15 aa     0.716724         1.21999        0.837221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73725214     iterations=    12 aa    -0.860742        -1.63366        0.780745    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14301030     iterations=    14 aa     0.986111         2.03534        0.505414    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14301030     iterations=    15 aa      1.88186         1.16957       -0.111549    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67014705     iterations=    17 aa      2.23891       -0.935655         1.23468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90804112     iterations=     8 aa      1.17522       -0.186300         1.27737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73725214     iterations=    12 aa    -0.482624E-01    -2.02371         1.39105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90804112     iterations=    11 aa     0.164295        -1.14008       -0.988172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90804112     iterations=     8 aa     -2.23949        -1.04997         1.46455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73725214     iterations=     8 aa     0.285992        -2.09718         1.58147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52366728     iterations=     6 aa      1.84604         1.65053        -1.09764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79993469     iterations=    10 aa     0.741447       -0.521489        0.511490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53863493     iterations=     8 aa    -0.293439        0.359399E-01   -0.998392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78461939     iterations=    10 aa     0.888938         1.09347        -1.66248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96732801     iterations=    11 aa     0.110719         1.19705         1.15293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78461939     iterations=    19 aa     -1.14969        -1.75898        -1.12071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59408789     iterations=    16 aa    -0.680910         2.11026        -1.31475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52950483     iterations=     9 aa     0.406847        -2.07862        0.574753    
guidesymopt> BEST orientation guidesym value     -21.14301030     for aa     0.9861110866         2.035342049        0.5054140891     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4022959     RMS=    0.7387220487E-02
guidesymcheck> mean and sd:         0.4646910819        0.4028801543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7642870355        1.7642870355       -3.4163543771
guidesymcheck> mean and sd:         0.4691754806        0.3988609018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9347004327        2.1539369132       -3.7706227231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36128 E=    -120.262341861396     steps=  104 RMS= 0.60794E-02 Markov E=    -120.402295924811     t=     2195.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36129 E=    -120.401589230140     steps=   83 RMS= 0.79227E-02 Markov E=    -120.402295924811     t=     2195.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36130 E=    -120.568941657286     steps=  124 RMS= 0.68623E-02 Markov E=    -120.401589230140     t=     2195.7
guidesymopt> initial guidesym value for identity orientation=    -20.36486230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09107624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58757867     iterations=    11 aa      2.37404        0.296574       -0.270217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56479018     iterations=    10 aa      1.11418         2.48131        -1.88575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41440934     iterations=    11 aa      1.55239       -0.915378E-01   -0.255015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04530762     iterations=    18 aa     -2.31373        0.760121        -1.22990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48266116     iterations=    11 aa      1.79997        0.594911        -1.97592    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13753272     iterations=    11 aa    -0.707480         2.42898         1.14006    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56479018     iterations=     8 aa      1.05678        0.964173         1.73373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54127552     iterations=    16 aa     -1.75593        0.993148E-01   -0.790778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77479268     iterations=    12 aa    -0.743601        0.605654        0.586508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76794366     iterations=    10 aa     -2.20358       -0.746014         1.33270    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75376637     iterations=    11 aa      1.32666        0.279392         2.42488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50081825     iterations=    13 aa     -1.52239        0.917321        -2.54769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80902642     iterations=     9 aa      2.36876       -0.273176        0.693175    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13753272     iterations=    11 aa      2.14583        0.701527       -0.425780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09107624     iterations=     8 aa     0.784745       -0.828501         2.58628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45200496     iterations=    32 aa     -2.04282       -0.543742        0.904137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04530762     iterations=    17 aa     -1.98592       -0.859058       -0.480189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13753272     iterations=    15 aa      2.02601        0.953692       -0.292527    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13753272     iterations=    10 aa    -0.953143       -0.146015        -1.02833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64939951     iterations=    11 aa     0.267432        0.931146        0.152776    
guidesymopt> BEST orientation guidesym value     -21.13753272     for aa    -0.7074803483         2.428984094         1.140056350     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5689417     RMS=    0.6862325486E-02
guidesymcheck> mean and sd:         0.4259857318        0.3111943383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5305196829        1.5305196829       -3.5828270486
guidesymcheck> mean and sd:         0.4218835461        0.3108947591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4555911345        1.9247525290       -3.8297431224
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36131 E=    -119.068893584657     steps=   81 RMS= 0.76976E-02 Markov E=    -120.568941657286     t=     2195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36132 E=    -119.063777922009     steps=   85 RMS= 0.76943E-02 Markov E=    -120.568941657286     t=     2195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36133 E=    -119.143039654434     steps=   91 RMS= 0.61168E-02 Markov E=    -120.568941657286     t=     2195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36134 E=    -120.426387980645     steps=   65 RMS= 0.64122E-02 Markov E=    -120.568941657286     t=     2196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36135 E=    -119.181001257077     steps=  121 RMS= 0.68228E-02 Markov E=    -120.568941657286     t=     2196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36136 E=    -118.605804015736     steps=  189 RMS= 0.62297E-02 Markov E=    -120.568941657286     t=     2196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36137 E=    -119.445197976425     steps=  121 RMS= 0.54789E-02 Markov E=    -120.568941657286     t=     2196.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36138 E=    -119.554711839163     steps=   91 RMS= 0.60655E-02 Markov E=    -120.568941657286     t=     2196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36139 E=    -120.541385488928     steps=   75 RMS= 0.61821E-02 Markov E=    -120.568941657286     t=     2196.3
guidesymopt> initial guidesym value for identity orientation=    -20.42985486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84823924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48255608     iterations=    11 aa     0.914410        -1.47355        0.807180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53844917     iterations=    10 aa     0.838088         2.46904        -1.82630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42793183     iterations=    13 aa     0.885244        -3.04929       -0.565608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40344232     iterations=    19 aa      1.37242       -0.239579       -0.332815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53844917     iterations=     8 aa     -1.52021         1.22747       -0.518671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30516483     iterations=     6 aa      2.89195        0.130375        0.203181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48912676     iterations=     6 aa     0.401766         1.79262       -0.426400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48255608     iterations=    12 aa    -0.892905         1.26616        0.961887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76604368     iterations=    10 aa    -0.669674        -1.02764        0.354912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48488503     iterations=    20 aa      1.63127        -1.15139        0.748718    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03571643     iterations=    20 aa    -0.464628         1.15832         2.03357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49060777     iterations=    12 aa     0.620323         1.93362         1.95969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90054097     iterations=     8 aa     0.346722       -0.763653       -0.405417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38456488     iterations=    14 aa    -0.283261        0.719613        -2.18038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54886185     iterations=    11 aa     -1.20231        0.189401       -0.378677E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53844917     iterations=    14 aa    -0.151714         2.28322        -1.50260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76604368     iterations=     8 aa     0.772295         1.79612        0.499833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73167910     iterations=     8 aa     -2.52371        0.756606       -0.972180    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06699507     iterations=     9 aa      2.05189       -0.510338        0.592178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53844917     iterations=     8 aa      1.17604       -0.334496        0.239363E-01
guidesymopt> BEST orientation guidesym value     -21.06699507     for aa      2.051887508       -0.5103384895        0.5921783727     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5413855     RMS=    0.6182051404E-02
guidesymcheck> mean and sd:         0.4209618558        0.3064478231 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.3510751614        1.3510751614       -3.6449095265
      58        1.5298489681        1.5298489681       -3.0738346474
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36140 E=     -119.2870091809 steps=   80 RMS= 0.77523E-02                               t=     2196.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36141 E=     -119.2285277874 steps=  132 RMS= 0.78956E-02                               t=     2196.5
guidesymcheck> mean and sd:         0.4088743146        0.2873198835 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.3510751614        1.9745965776       -3.7479695072
      47        1.3526815215        1.4045554698       -3.4232274043
guidesymcheck> suggest replacing atom       47 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36142 E=     -120.5660961007 steps=   78 RMS= 0.66786E-02                               t=     2196.5
guidesymcheck> suggest replacing atom        7 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36143 E=     -120.6163863318 steps=   83 RMS= 0.77742E-02                               t=     2196.6
guidesymcheck> new minimum improves the energy from     -120.5413855     to     -120.6163863    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36144 E=    -118.176878752783     steps=   78 RMS= 0.66897E-02 Markov E=    -120.616386331759     t=     2196.6
guidesymopt> initial guidesym value for identity orientation=    -20.49074068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97017647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64681103     iterations=     8 aa    -0.957101         1.23059        -1.40749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62034193     iterations=     9 aa     -1.16155        0.453056       -0.445119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34880408     iterations=     9 aa    -0.146287         2.36637        -1.86799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78211087     iterations=     9 aa     -1.92277        0.686445        0.576190    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53690667     iterations=     8 aa    -0.456394        0.104008         1.84968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78211087     iterations=     7 aa     -2.06930        -1.35823         1.56924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38071197     iterations=    10 aa      1.03529        0.743944         1.12136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57468708     iterations=    11 aa     0.744583E-01   -0.152524       -0.580486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45816301     iterations=    12 aa     -2.76123       -0.129358       -0.619390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42486671     iterations=     7 aa      2.04076        0.283143         1.81681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78211087     iterations=    25 aa      1.30292        0.200618         1.65648    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20517300     iterations=    12 aa     0.858302        -1.01726         2.77311    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.20517300     iterations=     9 aa    -0.195362       -0.931969         1.16470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57181985     iterations=    14 aa    -0.153190       -0.481417E-01    -1.69589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97017647     iterations=     8 aa    -0.750765E-01     1.05519         1.92832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01725545     iterations=    10 aa     -1.05811        -2.41935        -1.11858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97017647     iterations=     8 aa    -0.290071         1.09959         2.26064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65188294     iterations=     7 aa     -1.83772         1.09456         1.67833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14229302     iterations=    14 aa     -1.14390        0.148889         1.11933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02836917     iterations=    14 aa    -0.481391        -1.99339        0.581120    
guidesymopt> BEST orientation guidesym value     -21.20517300     for aa    -0.1953618564       -0.9319694987         1.164699052     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6163863     RMS=    0.6689677691E-02
guidesymcheck> mean and sd:         0.3940041117        0.2648969158 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4090336917        0.2905077316 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36145 E=    -119.459927097607     steps=   58 RMS= 0.71735E-02 Markov E=    -120.616386331759     t=     2196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36146 E=    -120.673565862402     steps=   59 RMS= 0.79460E-02 Markov E=    -120.616386331759     t=     2196.7
guidesymopt> initial guidesym value for identity orientation=    -20.46838508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99641124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00000733     iterations=    12 aa     -1.20422        -1.57148        0.618783E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00000733     iterations=    15 aa     -1.05224         1.20387         2.40664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68184970     iterations=    19 aa      1.75148        0.263043E-01    0.888895E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52900392     iterations=     8 aa      2.53022         1.12071       -0.199241E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27076465     iterations=    13 aa    -0.302412       -0.874474        0.962288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99641124     iterations=    16 aa     0.935103       -0.336478        -1.75614    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27076465     iterations=     7 aa     -1.00226        0.276217        -1.82998    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27076465     iterations=    15 aa      2.38925       -0.159266       -0.806139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61069746     iterations=     9 aa     -2.21368         1.95382        0.193497E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99641124     iterations=    11 aa     0.913703       -0.541272        -2.09867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52900392     iterations=    11 aa    -0.106823       -0.410950         1.70064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28726137     iterations=     6 aa     0.825509        0.751329        -1.65664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75171115     iterations=     7 aa     0.396259       -0.624593         2.12380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61069746     iterations=    13 aa     -1.48328        -2.81953        0.288365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75698057     iterations=    12 aa    -0.110172E-01     2.19568       -0.561253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90119586     iterations=    15 aa      2.71012        0.207563        0.890198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52619361     iterations=    11 aa    -0.524775        0.558450         2.48870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60148712     iterations=    23 aa     -1.44470        0.845911        -2.29881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00000733     iterations=    12 aa      1.33334       -0.116990        -1.66570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00000733     iterations=     9 aa     0.258206        -2.12520         1.03033    
guidesymopt> BEST orientation guidesym value     -21.27076465     for aa     -1.002262924        0.2762174253        -1.829981136     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6735659     RMS=    0.7946011604E-02
guidesymcheck> mean and sd:         0.3862960643        0.2945005727 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3970795443        0.3138035336 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36147 E=    -119.963295048501     steps=  140 RMS= 0.69804E-02 Markov E=    -120.673565862402     t=     2196.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36148 E=    -119.389192265564     steps=  108 RMS= 0.76079E-02 Markov E=    -120.673565862402     t=     2196.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36149 E=    -118.555659547344     steps=  113 RMS= 0.71744E-02 Markov E=    -120.673565862402     t=     2197.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36150 E=    -120.675270563368     steps=   59 RMS= 0.55948E-02 Markov E=    -120.673565862402     t=     2197.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36151 E=    -120.530653748857     steps=  111 RMS= 0.62718E-02 Markov E=    -120.675270563368     t=     2197.0
guidesymopt> initial guidesym value for identity orientation=    -20.61030652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18457102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18457102     iterations=    12 aa      2.15015       -0.198388        0.788287    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32338933     iterations=    13 aa    -0.958050       -0.432586       -0.509304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95168856     iterations=     7 aa     0.527262        -1.47040         2.04075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44419148     iterations=     7 aa     -1.17999        0.155017         2.80971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08297198     iterations=     9 aa     -2.36318         1.44680        -1.11597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65719417     iterations=    15 aa    -0.102934        0.960234E-01    -2.69498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08297198     iterations=    19 aa     -2.21561       -0.920696       -0.405445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65719417     iterations=    14 aa    -0.417692E-01   -0.991927E-01     1.14673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52655219     iterations=    18 aa    -0.783983        0.838302        -1.08555    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78758734     iterations=    12 aa     -1.83184       -0.682945        -1.80106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78758734     iterations=    11 aa      1.86889        0.569928        -1.91090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68875837     iterations=    12 aa     0.941070        0.931888        -1.86605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98868414     iterations=    10 aa     -1.83316        0.789433        0.472560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18457102     iterations=    31 aa    -0.847176        -2.25041        -1.33914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65984547     iterations=     7 aa      2.33374       -0.176602        -1.84253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63143063     iterations=     7 aa     0.456566E-01    0.436393       -0.521928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88383566     iterations=     9 aa     -1.34122        -2.33620       -0.824388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78758734     iterations=     7 aa      2.26497       -0.134238        -2.30923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47661176     iterations=    10 aa    -0.403014       -0.398112        -2.73016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63213250     iterations=    11 aa    -0.133819         1.88960        -2.25994    
guidesymopt> BEST orientation guidesym value     -21.32338933     for aa    -0.9580499391       -0.4325862102       -0.5093038116     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5306537     RMS=    0.6271772714E-02
guidesymcheck> mean and sd:         0.4226275581        0.3312507693 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4371913582        1.4371913582       -3.6790058492
guidesymcheck> mean and sd:         0.4074310630        0.2993317342 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36152 E=    -120.429593493399     steps=   96 RMS= 0.75890E-02 Markov E=    -120.530653748857     t=     2197.1
guidesymopt> initial guidesym value for identity orientation=    -20.79705008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90525700    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64599775     iterations=    11 aa      1.52495       -0.603217         1.11686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75643187     iterations=    14 aa     -1.70265         1.29201       -0.375998    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16509076     iterations=     9 aa    -0.808433       -0.886566E-01     2.11984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77930003     iterations=    14 aa      1.48393         1.49569         1.60980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64807980     iterations=     7 aa    -0.305446       -0.265707         1.90098    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26927012     iterations=     8 aa     0.637962        -1.00235       -0.369671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75643187     iterations=     7 aa    -0.377248E-01    -1.33006        -2.25081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77723942     iterations=    14 aa     -1.75310       -0.732732E-01    -2.12322    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40853923     iterations=    15 aa     -1.87709        -1.12176       -0.119233E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64599775     iterations=     9 aa     0.690449         1.65347        -1.32197    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40853923     iterations=     9 aa     0.509813        -2.49096         1.23690    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90525700     iterations=    17 aa    -0.636523E-01   -0.727525E-01     1.05513    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40853923     iterations=    17 aa      1.02317       -0.319472        -1.55903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26927012     iterations=    12 aa     -1.28698         1.48114       -0.805863E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45688924     iterations=    23 aa      2.02739        -1.62885        -1.42036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59580047     iterations=     6 aa     -1.20644        -1.94534         1.54385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.40853923     iterations=     5 aa     -2.21744        0.884054       -0.988971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85998619     iterations=    17 aa     0.703628         1.50619       -0.651695    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77723942     iterations=    10 aa      1.34801         1.30101       -0.842085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05699774     iterations=    19 aa    -0.502091        0.901374       -0.538380    
guidesymopt> BEST orientation guidesym value     -21.45688924     for aa      2.027386196        -1.628846641        -1.420361845     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4295935     RMS=    0.7589036973E-02
guidesymcheck> mean and sd:         0.4208926965        0.3564003091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0695088101        2.0695088101       -3.5830772177
guidesymcheck> mean and sd:         0.4128737496        0.3053608385 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36153 E=    -118.958101618392     steps=   98 RMS= 0.68925E-02 Markov E=    -120.429593493399     t=     2197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36154 E=    -118.434226792371     steps=  114 RMS= 0.61688E-02 Markov E=    -120.429593493399     t=     2197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36155 E=    -119.568075272365     steps=  107 RMS= 0.75196E-02 Markov E=    -120.429593493399     t=     2197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36156 E=    -120.550583098682     steps=   76 RMS= 0.69379E-02 Markov E=    -120.429593493399     t=     2197.4
guidesymopt> initial guidesym value for identity orientation=    -20.78278780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79404041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.35554400     iterations=     8 aa      1.31951        0.878168         2.34909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64248838     iterations=     5 aa     -1.31942         1.01338        0.914169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72092234     iterations=     9 aa      1.09154       -0.555939E-02    -2.92493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78554389     iterations=    10 aa     -2.95759        0.172099        0.404526E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81894902     iterations=    16 aa     -1.82233        0.667607       -0.708688    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.79404041     iterations=    19 aa      1.11929         1.86958        0.363589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.28259296     iterations=     8 aa    -0.319382        -2.43148       -0.895058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73698311     iterations=     6 aa    -0.309300        -1.79108        0.529678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.63821544     iterations=    24 aa      1.02562       -0.222750        -1.42402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.28259296     iterations=     8 aa     0.686410        0.982213        -2.52553    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.28259296     iterations=    18 aa      1.19022        0.842530        -3.09355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64558202     iterations=     9 aa     -1.67291        0.168770       -0.636143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19346528     iterations=    12 aa     0.103980        0.775056        -1.47420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82989956     iterations=    11 aa    -0.685152         1.29904        0.927801    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.79404041     iterations=    19 aa      2.30585       -0.450744       -0.994357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66036790     iterations=     9 aa    -0.237360E-01   -0.638844        0.466282E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59040026     iterations=    14 aa      1.22367         2.20405         1.45748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.35554400     iterations=    10 aa      1.30622        0.656261E-01     1.47996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.63821544     iterations=    13 aa    -0.181839        -2.38283        0.990959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.35554400     iterations=    18 aa    -0.902855         1.77496       -0.392370    
guidesymopt> BEST orientation guidesym value     -21.79404041     for aa     -1.057413712        0.8388077026        -2.471623081     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5505831     RMS=    0.6937875813E-02
guidesymcheck> mean and sd:         0.3529747132        0.2622188834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.1574589767        1.1574589767       -3.3088960609
guidesymcheck> mean and sd:         0.3578381770        0.2651244474 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36157 E=    -118.931108393970     steps=  102 RMS= 0.73904E-02 Markov E=    -120.550583098682     t=     2197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36158 E=    -120.549178167780     steps=   75 RMS= 0.76219E-02 Markov E=    -120.550583098682     t=     2197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36159 E=    -120.604716747154     steps=   88 RMS= 0.78608E-02 Markov E=    -120.549178167780     t=     2197.6
guidesymopt> initial guidesym value for identity orientation=    -20.78943343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85956788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91513747     iterations=    11 aa     -1.42887        0.611617        -1.87681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70774213     iterations=     8 aa      2.89079       -0.823600        0.448617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79092381     iterations=     7 aa     -1.21206       -0.872371         1.78333    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43318746     iterations=     7 aa    -0.633290        -2.18982        0.820065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68939617     iterations=     5 aa     -1.20675         1.14663       -0.565953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.29661022     iterations=    14 aa     -1.86481        -1.82634         1.69826    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43318746     iterations=    16 aa    -0.244657         1.22666         2.17837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17448875     iterations=     9 aa     -1.20101        -2.35039        -1.15461    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.43318746     iterations=    12 aa     0.465057        0.923551         1.00252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17448875     iterations=    13 aa     0.328298        0.999133        -2.03630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71089116     iterations=    10 aa     0.173338        0.411242        -1.09151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17448875     iterations=    12 aa    -0.993723       -0.224101         1.87467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94383284     iterations=     9 aa     -1.50065         1.10752        -1.11066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80894047     iterations=    13 aa     -2.80738       -0.344439        0.112108E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85956788     iterations=     7 aa    -0.102004        0.417677E-02    -2.45620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07030460     iterations=    10 aa    -0.658712        0.330011        0.948796    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49944715     iterations=    24 aa    -0.541730       -0.802269        0.460060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79252300     iterations=    13 aa     -1.92029       -0.791576         1.08930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81127620     iterations=     9 aa     -1.27714        0.609380       -0.812365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68939617     iterations=     7 aa      1.20232       -0.934760       -0.435485    
guidesymopt> BEST orientation guidesym value     -21.49944715     for aa    -0.5417302400       -0.8022694428        0.4600603343     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6047167     RMS=    0.7860765232E-02
guidesymcheck> mean and sd:         0.3902982593        0.2662642088 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3996177804        0.2746502398 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36160 E=    -120.385373456915     steps=   76 RMS= 0.60415E-02 Markov E=    -120.604716747154     t=     2197.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36161 E=    -119.467978562261     steps=   94 RMS= 0.64173E-02 Markov E=    -120.604716747154     t=     2197.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36162 E=    -120.604307986081     steps=   80 RMS= 0.77146E-02 Markov E=    -120.604716747154     t=     2197.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36163 E=    -120.604849345509     steps=   87 RMS= 0.57522E-02 Markov E=    -120.604307986081     t=     2197.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36164 E=    -119.120283017270     steps=   67 RMS= 0.78171E-02 Markov E=    -120.604849345509     t=     2197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36165 E=    -119.204839339968     steps=  104 RMS= 0.61273E-02 Markov E=    -120.604849345509     t=     2197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36166 E=    -120.588123219619     steps=   94 RMS= 0.60460E-02 Markov E=    -120.604849345509     t=     2198.0
guidesymopt> initial guidesym value for identity orientation=    -20.70120965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36588571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25105802     iterations=    17 aa     -1.58659        -2.29769         1.84129    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52146322     iterations=    10 aa     -1.00338        0.920494        -2.62275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80303856     iterations=    11 aa     0.743760         1.11468        -1.72389    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.52146322     iterations=    22 aa    -0.701938E-01    -1.04768         1.43083    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52146322     iterations=    15 aa    -0.237843       -0.982441         1.12117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59253112     iterations=    10 aa    -0.543070        0.618528         1.39591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77942098     iterations=    16 aa     -1.95358         2.42266        0.161225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63279627     iterations=    12 aa     0.674179        -1.73025        -1.24251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.36588571     iterations=    19 aa     0.310509        -2.42381         1.23003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.36588571     iterations=    12 aa     -2.16673        0.888363        -1.05121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73593878     iterations=     8 aa     0.558618E-01     2.40202         1.89975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73554987     iterations=    15 aa     -2.20842        0.639003         2.03335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82429009     iterations=    21 aa     -1.60133        0.778061       -0.805210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68158030     iterations=    11 aa    -0.813899        -1.38864       -0.974762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07849150     iterations=    12 aa      1.58783        -1.64086       -0.368755E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00736254     iterations=     8 aa     0.287800        -2.18217       -0.520483    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.52146322     iterations=    14 aa    -0.609775         2.39485         1.13516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82429009     iterations=    10 aa     -1.45381        -1.01239        0.754135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.36588571     iterations=     9 aa     0.797262        0.624930        0.197629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82429009     iterations=    14 aa    -0.545255        -2.00265         1.68521    
guidesymopt> BEST orientation guidesym value     -21.52146322     for aa    -0.6097753042         2.394848904         1.135160275     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5881232     RMS=    0.6046013870E-02
guidesymcheck> mean and sd:         0.3848653079        0.2732213935 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3813154984        0.2732416988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36167 E=    -120.328415338574     steps=   83 RMS= 0.77462E-02 Markov E=    -120.588123219619     t=     2198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36168 E=    -120.604326724504     steps=   56 RMS= 0.67598E-02 Markov E=    -120.588123219619     t=     2198.1
guidesymopt> initial guidesym value for identity orientation=    -20.70434843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75740513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29368436     iterations=     9 aa      1.35066        0.538674         1.98625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38113266     iterations=    14 aa     0.579469       -0.783994        0.889514    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44294672     iterations=    13 aa     -1.06403         1.26532         2.97306    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75740513     iterations=    18 aa     -2.84248         1.48677        0.374156    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84156114     iterations=     8 aa     -1.63377        0.707652       -0.844632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.29368436     iterations=    13 aa     -1.61171         1.12722        0.220300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.29368436     iterations=    12 aa     0.772623       -0.895123       -0.141911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14468068     iterations=     5 aa    -0.761221        0.410060        0.503298    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50625140     iterations=     9 aa     -1.05369        0.554991E-01    -1.43259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72436020     iterations=    21 aa     0.897615        -1.83930         1.40308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63467212     iterations=     8 aa    -0.650248        0.546803         1.66468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80042826     iterations=     7 aa      1.41555         1.26324        0.950835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84156114     iterations=    12 aa      1.00660        -1.39049        -1.75894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.29368436     iterations=    12 aa    -0.540558         1.95048       -0.676989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84156114     iterations=    16 aa     -1.62513        0.739378       -0.870737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70124961     iterations=    10 aa      1.74636       -0.567756         1.76710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80042826     iterations=    12 aa     -1.02776        -1.04225         1.23102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72436020     iterations=    10 aa     0.211424         1.37014        0.703478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75685108     iterations=     8 aa     -1.59053       -0.736285        -1.58581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62141559     iterations=    22 aa     0.463622       -0.106065         1.52692    
guidesymopt> BEST orientation guidesym value     -21.50625140     for aa     -1.053693462        0.5549913581E-01    -1.432591899     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6043267     RMS=    0.6759784965E-02
guidesymcheck> mean and sd:         0.3883616109        0.2664695644 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3969760115        0.2737692249 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36169 E=    -118.202047853803     steps=  108 RMS= 0.73018E-02 Markov E=    -120.604326724504     t=     2198.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36170 E=    -120.019623624843     steps=  110 RMS= 0.71440E-02 Markov E=    -120.604326724504     t=     2198.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36171 E=    -118.715399019253     steps=   79 RMS= 0.67218E-02 Markov E=    -120.604326724504     t=     2198.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36172 E=    -119.903210786368     steps=   82 RMS= 0.71190E-02 Markov E=    -120.604326724504     t=     2198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36173 E=    -120.604142331780     steps=   58 RMS= 0.62337E-02 Markov E=    -120.604326724504     t=     2198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36174 E=    -120.603648406038     steps=   73 RMS= 0.77394E-02 Markov E=    -120.604142331780     t=     2198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36175 E=    -119.969899736911     steps=  125 RMS= 0.67123E-02 Markov E=    -120.603648406038     t=     2198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36176 E=    -120.587441633855     steps=   68 RMS= 0.68609E-02 Markov E=    -120.603648406038     t=     2198.6
guidesymopt> initial guidesym value for identity orientation=    -20.57865769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58118417    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75849115     iterations=    14 aa      1.44103         1.06777        -1.05351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42633890     iterations=     8 aa      2.24457        -1.16965        -1.22204    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42633890     iterations=    13 aa    -0.523065E-01    -1.05490         1.46147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75849115     iterations=     6 aa      1.69186       -0.845007         2.04200    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42633890     iterations=    21 aa      1.58653         1.50562        0.402409E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92058517     iterations=    13 aa     0.415434         1.02709        -2.24738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75849115     iterations=    14 aa      1.62010        0.884545        -1.24673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47246371     iterations=    11 aa      1.14117        0.838316       -0.602641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51257091     iterations=     7 aa     -1.82196        -1.17921        -1.98906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12327985     iterations=    19 aa     0.978262        0.326730       -0.431425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73845565     iterations=    16 aa     -1.39095         1.27438       -0.969956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76604873     iterations=    19 aa     -1.26993        0.336123         1.63522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73845565     iterations=     8 aa     0.689656        -1.46366        -1.75035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71096247     iterations=    12 aa     0.497445        -3.11384        0.385901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58118417     iterations=    14 aa     0.959337E-02   -0.157748E-01   -0.586344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56814730     iterations=     7 aa     -2.86372        0.315148        0.506181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12327985     iterations=    13 aa    -0.680080         1.30651         2.61738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66275153     iterations=     8 aa     -1.42201        -1.13329        -1.60389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75849115     iterations=    12 aa      1.92757       -0.607182         2.23975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75849115     iterations=    18 aa      1.89885        0.504748        -1.56617    
guidesymopt> BEST orientation guidesym value     -21.42633890     for aa    -0.5230650170E-01    -1.054903649         1.461470185     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5874416     RMS=    0.6860856465E-02
guidesymcheck> mean and sd:         0.3872665294        0.2762759319 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3993442987        0.2914210776 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36177 E=    -120.605054077671     steps=   65 RMS= 0.47118E-02 Markov E=    -120.587441633855     t=     2198.6
guidesymopt> initial guidesym value for identity orientation=    -20.49032496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68193670    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22810770     iterations=    11 aa     -1.49061         1.58778        0.353685E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94304148     iterations=     8 aa     0.226078         1.96121        0.997628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69031197     iterations=     8 aa     -1.12855         1.61185        -1.23306    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39616767     iterations=    13 aa     0.889856         2.03972        0.482960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65594610     iterations=    13 aa     -1.58797         2.65558        0.359567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65594610     iterations=     9 aa      2.60098         1.30965       -0.634280E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69031197     iterations=     8 aa     -1.37284        -1.40023         1.21345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98599383     iterations=     9 aa     0.939326        -2.28637       -0.221736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69031197     iterations=    15 aa     -1.77226       -0.262868        0.319371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56710800     iterations=    11 aa      1.65109        0.798902         1.09316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94304148     iterations=     9 aa    -0.271019        -1.35071         1.10217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65594610     iterations=     6 aa      2.07776        -2.30327       -0.361697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68193670     iterations=    10 aa     -2.48609         1.55629       -0.192111    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38476171     iterations=     7 aa     0.451270        0.275980         2.29134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74169184     iterations=    19 aa      2.09517        0.140002        -1.88283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97621046     iterations=    12 aa     0.595459         1.07512        -2.13297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94304148     iterations=     8 aa    -0.306054        -1.33594         1.05682    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39616767     iterations=    13 aa    -0.893888       -0.386406       -0.590458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97621046     iterations=     7 aa    -0.647405        -2.28485        -1.03312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63426370     iterations=     9 aa      1.38878        0.925190        -2.08893    
guidesymopt> BEST orientation guidesym value     -21.39616767     for aa     0.8898558448         2.039722549        0.4829597439     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6050541     RMS=    0.4711837317E-02
guidesymcheck> mean and sd:         0.4101608027        0.2917363097 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3952588922        0.2713413913 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36178 E=    -119.624679926674     steps=   86 RMS= 0.62423E-02 Markov E=    -120.605054077671     t=     2198.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36179 E=    -120.455565825114     steps=   84 RMS= 0.78011E-02 Markov E=    -120.605054077671     t=     2198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36180 E=    -119.564455922629     steps=  112 RMS= 0.60769E-02 Markov E=    -120.605054077671     t=     2198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36181 E=    -120.028797449298     steps=   93 RMS= 0.69689E-02 Markov E=    -120.605054077671     t=     2198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36182 E=    -119.500189168118     steps=  146 RMS= 0.59883E-02 Markov E=    -120.605054077671     t=     2199.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36183 E=    -119.972483970985     steps=   76 RMS= 0.71860E-02 Markov E=    -120.605054077671     t=     2199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36184 E=    -120.183278822747     steps=  113 RMS= 0.73537E-02 Markov E=    -120.605054077671     t=     2199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36185 E=    -119.863012444432     steps=   58 RMS= 0.76861E-02 Markov E=    -120.605054077671     t=     2199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36186 E=    -119.988014973159     steps=  137 RMS= 0.71777E-02 Markov E=    -120.605054077671     t=     2199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36187 E=    -119.524791123631     steps=  139 RMS= 0.65347E-02 Markov E=    -120.605054077671     t=     2199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36188 E=    -120.164694042780     steps=  182 RMS= 0.50865E-02 Markov E=    -120.605054077671     t=     2199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36189 E=    -119.144935841832     steps=   85 RMS= 0.78867E-02 Markov E=    -120.605054077671     t=     2199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36190 E=    -119.777152806148     steps=  110 RMS= 0.66711E-02 Markov E=    -120.605054077671     t=     2199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36191 E=    -119.993157826143     steps=   86 RMS= 0.74417E-02 Markov E=    -120.605054077671     t=     2199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36192 E=    -120.313343847189     steps=  139 RMS= 0.66608E-02 Markov E=    -120.605054077671     t=     2199.6
guidesymopt> initial guidesym value for identity orientation=    -20.46373077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73986414    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73986414     iterations=    13 aa     -1.44725        -2.11923         1.51704    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84244702     iterations=    17 aa      1.10990        -1.18401         2.45967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47402267     iterations=    10 aa    -0.744788         1.70235         2.08882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84244702     iterations=    19 aa     0.745575         1.86131        0.413564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71514313     iterations=     7 aa      2.34823        -1.81094       -0.507113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71514313     iterations=    13 aa      2.32232         1.52473        0.223211E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22232311     iterations=    12 aa      1.09474        0.128588         1.81681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47402267     iterations=    13 aa      1.38094        -1.31385        -2.16946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96732463     iterations=    10 aa    -0.112062        -2.33426         1.04626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69531726     iterations=    10 aa      1.17262       -0.776505       -0.715623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71514313     iterations=    12 aa     -2.20775         2.28079        0.568123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00043655     iterations=    12 aa    -0.712480         1.44486        0.574650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87821757     iterations=    18 aa      2.18534       -0.815024        0.365997    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22232311     iterations=    14 aa     -2.35668        -1.15382         1.29584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87821757     iterations=     8 aa      2.42762        0.868950E-01    0.739379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62767791     iterations=    12 aa    -0.103280        -1.92945       -0.732391    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22232311     iterations=    13 aa      1.23970         2.22050        -1.20653    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28358603     iterations=    10 aa    -0.412751       -0.717172        0.318735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69531726     iterations=    10 aa     -1.75909       -0.408006        0.552862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87821757     iterations=    19 aa    -0.852429        0.184603        0.946445    
guidesymopt> BEST orientation guidesym value     -21.28358603     for aa    -0.4127507260       -0.7171715086        0.3187354017     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3133438     RMS=    0.6660803491E-02
guidesymcheck> mean and sd:         0.4204474908        0.3491532300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7494828317        1.7494828317       -3.6290061852
guidesymcheck> mean and sd:         0.4290506492        0.3426690381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36193 E=    -119.607771180390     steps=  172 RMS= 0.74981E-02 Markov E=    -120.313343847189     t=     2199.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36194 E=    -120.334559065525     steps=  105 RMS= 0.71139E-02 Markov E=    -120.313343847189     t=     2199.8
guidesymopt> initial guidesym value for identity orientation=    -20.33364753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79670288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45142377     iterations=    15 aa    -0.531023         1.39559       -0.106324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68255432     iterations=     9 aa      2.40817        0.203849         1.93045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68255432     iterations=    10 aa     0.473708         1.30985       -0.789563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58896232     iterations=    11 aa    -0.793636        -1.94498        -1.33107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60679083     iterations=    14 aa    -0.382525        0.767739E-01    -1.56418    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14911729     iterations=    12 aa     -2.12842        0.732074        0.570831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58896232     iterations=     8 aa     0.374586E-01    -1.93751       -0.819523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78613013     iterations=    11 aa     -1.79635        -2.06844        -1.43822    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14911729     iterations=     9 aa     -2.36988       -0.896204E-01    0.944334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78613013     iterations=    11 aa    -0.715233        0.652335        0.491115E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14911729     iterations=     9 aa    -0.129540         2.28893       -0.731157    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16466801     iterations=    10 aa      2.24752        -1.04635        -1.20856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40395450     iterations=     6 aa     0.699246         1.05019       -0.118411    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16466801     iterations=    11 aa     0.834340        -1.13815         2.63702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14911729     iterations=     7 aa     -1.92321         1.09840        0.366696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79670288     iterations=     9 aa     -1.31362         2.52123       -0.976980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42466143     iterations=    16 aa     0.470229        -1.63179         1.53595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78613013     iterations=    10 aa      2.06753       -0.782720        0.457041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01868529     iterations=    23 aa     0.834513        0.445380       -0.768383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01868529     iterations=    12 aa     0.450414        0.807020        0.291332    
guidesymopt> BEST orientation guidesym value     -21.16466801     for aa     0.8343397093        -1.138153803         2.637024606     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3345591     RMS=    0.7113904234E-02
guidesymcheck> mean and sd:         0.4134380935        0.3025271662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7678372924        1.7678372924       -3.8551162062
guidesymcheck> mean and sd:         0.4173080814        0.2879563000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3361032095        2.2332025132       -3.7415240027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36195 E=    -119.927071158099     steps=   96 RMS= 0.62604E-02 Markov E=    -120.334559065525     t=     2199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36196 E=    -119.902800639419     steps=  100 RMS= 0.78787E-02 Markov E=    -120.334559065525     t=     2199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36197 E=    -119.449701629713     steps=  100 RMS= 0.68835E-02 Markov E=    -120.334559065525     t=     2200.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36198 E=    -118.731649654334     steps=   72 RMS= 0.58532E-02 Markov E=    -120.334559065525     t=     2200.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36199 E=    -120.300178372321     steps=   70 RMS= 0.66028E-02 Markov E=    -120.334559065525     t=     2200.1
guidesymopt> initial guidesym value for identity orientation=    -20.37576244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94535391    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19363797     iterations=    17 aa    -0.487622       -0.856997        0.577261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94535391     iterations=    12 aa     -2.42029        0.690256       -0.477164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52420637     iterations=    10 aa     0.224522        -1.96996        -1.86541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44514754     iterations=    13 aa      1.62717       -0.658591        -1.95612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16203158     iterations=    19 aa    -0.874048        -1.01796        -2.59312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16203158     iterations=    20 aa    -0.653507         2.13918       -0.489153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94535391     iterations=    11 aa     -2.45815        0.429047       -0.391042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52420637     iterations=    11 aa    -0.320420E-02    -2.07003        -2.00411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54107581     iterations=    17 aa      1.11387        -1.30188        -1.28492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93417682     iterations=     9 aa     0.949668        0.417297       -0.193700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42316479     iterations=     8 aa    -0.623827         1.72433        -1.00257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16203158     iterations=    10 aa      1.22489         2.24329        -1.23945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94535391     iterations=     7 aa     0.691387       -0.235820        -1.16710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06163217     iterations=     8 aa    -0.651693         1.00950         2.29482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91488857     iterations=    12 aa     -1.87106        -2.12967        -1.28514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66799931     iterations=    11 aa      1.33074         1.14358        -1.40069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91488857     iterations=    15 aa    -0.409933        0.762630       -0.603260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06163217     iterations=    14 aa     0.242802        -2.34682        0.837334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93417682     iterations=     9 aa     -1.55589         2.13204        -1.49426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36957428     iterations=     7 aa    -0.291986        0.299196        -1.24556    
guidesymopt> BEST orientation guidesym value     -21.19363797     for aa    -0.4876220498       -0.8569974947        0.5772606444     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3001784     RMS=    0.6602800780E-02
guidesymcheck> mean and sd:         0.3961535993        0.2525243004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5013893625        1.5013893625       -3.8846611288
guidesymcheck> mean and sd:         0.4225241208        0.3069711521 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4865667185        2.2327482942       -3.8971163307
      12        1.6990940627        2.2639246268       -3.1446484603
guidesymcheck> suggest replacing atom       12 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36200 E=     -119.3231969034 steps=   94 RMS= 0.68814E-02                               t=     2200.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36201 E=     -120.0810322507 steps=   65 RMS= 0.76152E-02                               t=     2200.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36202 E=    -120.106792906324     steps=  150 RMS= 0.70573E-02 Markov E=    -120.300178372321     t=     2200.3
guidesymopt> initial guidesym value for identity orientation=    -20.66158058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15297236    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94623703     iterations=     9 aa     0.734709       -0.146856       -0.995161    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15297236     iterations=    19 aa     -2.26223         1.30399        -1.13229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67963096     iterations=     9 aa      1.53728       -0.278505       -0.540507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62837269     iterations=    14 aa    -0.436600         1.53755       -0.783376    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.56832439     iterations=     7 aa    -0.999601       -0.914176E-01    -1.04106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85040440     iterations=    10 aa     0.992932         1.12485         1.66688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76751438     iterations=    12 aa    -0.982484E-01   -0.113346         1.00315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81921532     iterations=    18 aa     -2.88955        -1.33720        0.412314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24635579     iterations=     9 aa      2.28540       -0.139251        0.713765    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81921532     iterations=    10 aa     -2.42252         1.66931        0.281985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76751438     iterations=     7 aa    -0.146425        0.574288E-01    -1.45316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70054966     iterations=    10 aa     0.121030        0.203917         2.30098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19956672     iterations=    18 aa      2.52712       -0.358008        0.659298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19956672     iterations=    12 aa     0.620010         3.42444        0.962069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90772608     iterations=    13 aa      2.66385       -0.486881       -0.907143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78851362     iterations=    17 aa    -0.756559         2.44488        0.415708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24635579     iterations=    10 aa      2.09481         1.60977         1.32929    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82891322     iterations=    26 aa     -1.06980         1.02183         1.16403    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.56832439     iterations=    11 aa     -1.68621         2.21660         1.43995    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.56832439     iterations=    16 aa    -0.489918       -0.845550        0.715901    
guidesymopt> BEST orientation guidesym value     -21.56832439     for aa    -0.9996008124       -0.9141761649E-01    -1.041064443     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1067929     RMS=    0.7057303225E-02
guidesymcheck> mean and sd:         0.3926466018        0.3617630043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.9467765193        1.9467765193       -2.3545137483
guidesymcheck> mean and sd:         0.4096595638        0.4372418510 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.6394693663        4.5862458856       -2.3545137483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36203 E=    -119.911244126992     steps=   82 RMS= 0.69775E-02 Markov E=    -120.106792906324     t=     2200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36204 E=    -119.624080099485     steps=   89 RMS= 0.70888E-02 Markov E=    -120.106792906324     t=     2200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36205 E=    -120.196107871950     steps=   94 RMS= 0.49049E-02 Markov E=    -120.106792906324     t=     2200.5
guidesymopt> initial guidesym value for identity orientation=    -20.62408085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75696360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63467172     iterations=    10 aa    -0.877549         1.82889        0.243976    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84405208     iterations=    10 aa     -1.35867         1.21436        -1.33735    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24670793     iterations=    16 aa      1.49656        -1.56025       -0.102548E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25012014     iterations=     8 aa     -1.86793        -1.30252       -0.111108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59089631     iterations=    11 aa     -2.09764        -2.38733       -0.595190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11890457     iterations=    20 aa     0.173470        -2.30257        -1.19332    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25012014     iterations=    10 aa     0.906228        0.123094        -1.08231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66392533     iterations=    11 aa      1.90914        0.383776        0.274197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17493038     iterations=    12 aa     0.288408        -2.48327         1.33699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75696360     iterations=     7 aa     -2.04894        -2.52007       -0.119966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81745248     iterations=    12 aa    -0.863375        -1.50548       -0.894694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.24670793     iterations=    11 aa    -0.417844        0.905902       -0.626286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15772100     iterations=    13 aa    -0.405619        -1.10309        0.759079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67131054     iterations=    16 aa     0.721557         2.77812        -1.04375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63467172     iterations=     9 aa     0.572800       -0.979345        0.489719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69219782     iterations=    15 aa     -1.35905         1.28461        0.965438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24670793     iterations=    22 aa      2.10769         1.67132         1.42656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66570971     iterations=    18 aa     -1.71807        0.414267         2.35784    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.45492116     iterations=    13 aa      2.18525        0.476196       -0.515646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81745248     iterations=     8 aa     -1.31836        0.988098         1.35017    
guidesymopt> BEST orientation guidesym value     -21.45492116     for aa      2.185248604        0.4761960916       -0.5156455874     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1961079     RMS=    0.4904918835E-02
guidesymcheck> mean and sd:         0.4142450496        0.3383980838 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.5209129015        1.5209129015       -3.6207349676
      47        1.6486691918        1.6486691918       -3.3852107359
guidesymcheck> suggest replacing atom       47 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36206 E=     -118.9841887482 steps=  108 RMS= 0.68953E-02                               t=     2200.6
guidesymcheck> suggest replacing atom       43 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36207 E=     -119.4796339950 steps=   75 RMS= 0.73947E-02                               t=     2200.6
guidesymcheck> mean and sd:         0.4263403931        0.3388284469 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36208 E=    -118.544209646815     steps=  164 RMS= 0.77202E-02 Markov E=    -120.196107871950     t=     2200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36209 E=    -118.417122547224     steps=   93 RMS= 0.39910E-02 Markov E=    -120.196107871950     t=     2200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36210 E=    -120.193010661266     steps=   63 RMS= 0.59091E-02 Markov E=    -120.196107871950     t=     2200.8
guidesymopt> initial guidesym value for identity orientation=    -20.65886155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15220636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83896882     iterations=    12 aa      1.12521         1.20877        -1.29021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77983022     iterations=    11 aa      1.11894       -0.642223       -0.941687    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40711485     iterations=    17 aa    -0.501860         2.42190         1.13374    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91138365     iterations=     7 aa     0.608090        -1.94690        -2.14553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91053620     iterations=    12 aa     0.841189        -2.26516         1.11801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78321884     iterations=     6 aa     -1.15067         1.69825         1.02491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91138365     iterations=     9 aa    -0.861989         1.87670        -1.88622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63500845     iterations=    12 aa     -2.43388         1.50700       -0.231023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07853493     iterations=    11 aa      1.48097         1.91619        0.212303E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77983022     iterations=    13 aa     -1.79793       -0.720894        0.481602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.30743890     iterations=    13 aa    -0.617847        0.940594       -0.935322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75009532     iterations=     7 aa      1.57383        0.788931        0.944947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15220636     iterations=    11 aa    -0.519506         2.12704       -0.539339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71846329     iterations=    14 aa     -1.78960         1.26036         1.68257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07853493     iterations=     8 aa     -1.60673         2.26285         1.00606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14178361     iterations=     7 aa     -1.70376         2.36512        -1.33842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76743149     iterations=    22 aa      2.67846        -1.44062       -0.204424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63500845     iterations=     7 aa    -0.930813         2.85796       -0.449257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78053769     iterations=     7 aa     0.422975        0.673148E-02     3.03298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07853493     iterations=    11 aa     0.317539       -0.806560         2.00506    
guidesymopt> BEST orientation guidesym value     -21.40711485     for aa    -0.5018599619         2.421901744         1.133743913     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1930107     RMS=    0.5909148706E-02
guidesymcheck> mean and sd:         0.4297877878        0.3504219360 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6105691352        1.6105691352       -3.3789361735
guidesymcheck> mean and sd:         0.4430874467        0.3617565470 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36211 E=    -120.195561992209     steps=   51 RMS= 0.69629E-02 Markov E=    -120.193010661266     t=     2200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36212 E=    -119.513816313461     steps=  109 RMS= 0.70517E-02 Markov E=    -120.195561992209     t=     2200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36213 E=    -119.852984732909     steps=   95 RMS= 0.77294E-02 Markov E=    -120.195561992209     t=     2201.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36214 E=    -119.228171034302     steps=   64 RMS= 0.71450E-02 Markov E=    -120.195561992209     t=     2201.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36215 E=    -119.871594554178     steps=   94 RMS= 0.63491E-02 Markov E=    -120.195561992209     t=     2201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36216 E=    -119.604764122537     steps=   91 RMS= 0.61082E-02 Markov E=    -120.195561992209     t=     2201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36217 E=    -119.763555964660     steps=   60 RMS= 0.67076E-02 Markov E=    -120.195561992209     t=     2201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36218 E=    -118.787582499115     steps=  117 RMS= 0.74428E-02 Markov E=    -120.195561992209     t=     2201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36219 E=    -119.721058989072     steps=   85 RMS= 0.68682E-02 Markov E=    -120.195561992209     t=     2201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36220 E=    -119.044568551612     steps=   96 RMS= 0.64766E-02 Markov E=    -120.195561992209     t=     2201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36221 E=    -119.758293163859     steps=   80 RMS= 0.73903E-02 Markov E=    -120.195561992209     t=     2201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36222 E=    -119.365394836402     steps=   71 RMS= 0.59854E-02 Markov E=    -120.195561992209     t=     2201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36223 E=    -120.192052546619     steps=  125 RMS= 0.76395E-02 Markov E=    -120.195561992209     t=     2201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36224 E=    -119.905809782996     steps=  149 RMS= 0.65095E-02 Markov E=    -120.192052546619     t=     2201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36225 E=    -119.019821254763     steps=  143 RMS= 0.78052E-02 Markov E=    -120.192052546619     t=     2201.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36226 E=    -119.462047518657     steps=  136 RMS= 0.63844E-02 Markov E=    -120.192052546619     t=     2201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36227 E=    -120.194565043116     steps=   60 RMS= 0.47199E-02 Markov E=    -120.192052546619     t=     2201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36228 E=    -120.195707065784     steps=   67 RMS= 0.45126E-02 Markov E=    -120.194565043116     t=     2201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36229 E=    -119.139912919008     steps=   94 RMS= 0.66485E-02 Markov E=    -120.195707065784     t=     2201.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36230 E=    -120.194035450164     steps=   54 RMS= 0.68780E-02 Markov E=    -120.195707065784     t=     2201.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36231 E=    -118.652194540377     steps=  120 RMS= 0.59573E-02 Markov E=    -120.194035450164     t=     2202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36232 E=    -119.174799723005     steps=   50 RMS= 0.65350E-02 Markov E=    -120.194035450164     t=     2202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36233 E=    -119.415993528532     steps=  115 RMS= 0.78019E-02 Markov E=    -120.194035450164     t=     2202.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36234 E=    -119.791056842884     steps=  121 RMS= 0.77233E-02 Markov E=    -120.194035450164     t=     2202.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36235 E=    -119.388900305882     steps=  243 RMS= 0.68252E-02 Markov E=    -120.194035450164     t=     2202.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36236 E=    -119.636954542267     steps=   79 RMS= 0.79529E-02 Markov E=    -120.194035450164     t=     2202.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36237 E=    -120.172882655139     steps=  103 RMS= 0.68216E-02 Markov E=    -120.194035450164     t=     2202.4
guidesymopt> initial guidesym value for identity orientation=    -20.70241156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22790844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94135625     iterations=    16 aa    -0.950770        -1.90344         1.44682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96769694     iterations=    12 aa      1.50726       -0.128000        -1.77702    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32113427     iterations=    12 aa    -0.167707         1.02039        -1.10249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77437436     iterations=    12 aa     -2.42346         1.76444        0.220855    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32113427     iterations=    12 aa     -1.16382        -2.25207        -1.27479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87469704     iterations=     8 aa     -1.28938       -0.811470        -1.13362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92228166     iterations=    12 aa    -0.918489E-02    -2.47618        0.504618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69200294     iterations=    14 aa     0.158208         1.66032         1.49006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66270770     iterations=     8 aa    -0.282892        0.938424        0.753584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22790844     iterations=     9 aa     0.381538       -0.877272       -0.577576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92353816     iterations=    10 aa     0.129874E-01   -0.292453         2.56072    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32113427     iterations=     9 aa    -0.321285E-01    -2.30515       -0.860613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17998320     iterations=    13 aa     -1.00571       -0.860977E-01    -1.06062    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32113427     iterations=    16 aa    -0.972700        0.297637        0.932510    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32113427     iterations=    13 aa    -0.298702        0.965252       -0.852782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80903633     iterations=     9 aa     0.837914         1.57813        -1.30068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17998320     iterations=    10 aa      2.12449        0.628675       -0.421087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17998320     iterations=    21 aa      1.20983         1.84724        0.369876    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32113427     iterations=    12 aa    -0.342261        0.943568       -0.765380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22790844     iterations=    11 aa      1.11817        0.413271         2.18336    
guidesymopt> BEST orientation guidesym value     -21.32113427     for aa    -0.3422613388        0.9435678313       -0.7653800864     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1728827     RMS=    0.6821552109E-02
guidesymcheck> mean and sd:         0.4305788517        0.2995306394 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4293141225        0.2965297163 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36238 E=    -119.312054252334     steps=  120 RMS= 0.70216E-02 Markov E=    -120.172882655139     t=     2202.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36239 E=    -120.240146328795     steps=   70 RMS= 0.77451E-02 Markov E=    -120.172882655139     t=     2202.5
guidesymopt> initial guidesym value for identity orientation=    -20.73985402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85505972    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24026970     iterations=    16 aa     0.159775       -0.973357        -1.02523    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24026970     iterations=    17 aa     0.475412       -0.816522       -0.353758    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40189336     iterations=    18 aa    -0.998424        0.235606         1.04289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99290532     iterations=     7 aa     -1.21898        -1.40975       -0.908124E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40189336     iterations=    15 aa     0.145199E-01     1.07431        -1.43013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99290532     iterations=     7 aa      1.53730       -0.538987        -2.08598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74670934     iterations=    12 aa    -0.355799E-01    -2.21371        -1.83601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72844458     iterations=     8 aa     -1.79340         1.45010         1.37381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24026970     iterations=    22 aa      1.07173        0.655037E-01     1.67434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75746546     iterations=    10 aa    -0.609891        0.929783E-01     2.06538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.24026970     iterations=    10 aa     -1.43689         1.66879       -0.850924E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75746546     iterations=    10 aa    -0.619504        0.753685E-01     2.12371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68821909     iterations=     7 aa    -0.615283        -2.85725       -0.760449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87888225     iterations=     9 aa     0.167167        0.556207E-01    0.560720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95531445     iterations=    11 aa     -1.62829        0.940600E-01   -0.317790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02274532     iterations=    17 aa    -0.767560        -2.50326       -0.777454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99290532     iterations=     7 aa    -0.654358E-01    -1.94987        0.835738    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40189336     iterations=    25 aa    -0.156454        -2.32419       -0.917184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24026970     iterations=    10 aa    -0.946972         2.00731       -0.308833    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40189336     iterations=    10 aa     -1.12224       -0.672764         2.40318    
guidesymopt> BEST orientation guidesym value     -21.40189336     for aa     0.1451986311E-01     1.074311352        -1.430133701     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2401463     RMS=    0.7745142537E-02
guidesymcheck> mean and sd:         0.4202559090        0.2800303934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316222868        0.3002755379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4290964798        1.9929979537       -2.7007204905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36240 E=    -120.162558904217     steps=  153 RMS= 0.65075E-02 Markov E=    -120.240146328795     t=     2202.7
guidesymopt> initial guidesym value for identity orientation=    -20.54652772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83306004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67062844     iterations=     8 aa      1.96989        -1.80090       -0.868630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47332858     iterations=     7 aa     0.261270         1.80960        -1.77368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58820623     iterations=     6 aa     -1.30550       -0.885258         1.38069    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90630285     iterations=    15 aa      1.13622        0.198145       -0.466948    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06765395     iterations=    15 aa     -1.03252       -0.102922        -1.07044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83306004     iterations=     9 aa     0.212691         2.71475       -0.863523    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80476888     iterations=     8 aa     -1.60406        0.271258       -0.497391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67690098     iterations=     9 aa    -0.533058         1.52708         1.63028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80476888     iterations=    12 aa    -0.208961         2.11964         2.19887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67690098     iterations=    10 aa    -0.854575         1.49108         1.90419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90630285     iterations=    14 aa     -1.57468        -1.25437        0.303547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02088483     iterations=    28 aa      1.40951        -2.26960         1.29910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90630285     iterations=    12 aa     0.437545E-01    -2.32870         1.36710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80476888     iterations=    11 aa      1.48033        0.427421        0.201725    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47792384     iterations=    16 aa     -2.36229        -1.70029        -1.50508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90630285     iterations=    12 aa    -0.800114E-01    -2.29600         1.31455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53017267     iterations=    14 aa    -0.269602        -1.52251        -1.03157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79468884     iterations=     9 aa     0.372749         2.80446        0.314422E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70261030     iterations=    13 aa     -1.36112         1.51976         1.43769    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69254454     iterations=    10 aa     0.371008        -1.34385        0.135790    
guidesymopt> BEST orientation guidesym value     -21.47792384     for aa     -2.362287951        -1.700291501        -1.505082542     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1625589     RMS=    0.6507485636E-02
guidesymcheck> mean and sd:         0.3907087575        0.2686513576 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3907864370        0.2841703524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36241 E=    -120.164250109398     steps=  106 RMS= 0.70600E-02 Markov E=    -120.162558904217     t=     2202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36242 E=    -119.909420875311     steps=  138 RMS= 0.69231E-02 Markov E=    -120.164250109398     t=     2202.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36243 E=    -119.354982670025     steps=  130 RMS= 0.78324E-02 Markov E=    -120.164250109398     t=     2202.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36244 E=    -119.829386506368     steps=  108 RMS= 0.66264E-02 Markov E=    -120.164250109398     t=     2203.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36245 E=    -118.887670601452     steps=  143 RMS= 0.77235E-02 Markov E=    -120.164250109398     t=     2203.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36246 E=    -119.597849656825     steps=  136 RMS= 0.62872E-02 Markov E=    -120.164250109398     t=     2203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36247 E=    -119.940242741240     steps=  150 RMS= 0.73413E-02 Markov E=    -120.164250109398     t=     2203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36248 E=    -118.847434911446     steps=  104 RMS= 0.77978E-02 Markov E=    -120.164250109398     t=     2203.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36249 E=    -120.141655159825     steps=   82 RMS= 0.61142E-02 Markov E=    -120.164250109398     t=     2203.4
guidesymopt> initial guidesym value for identity orientation=    -20.34680899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77057853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77057853     iterations=    11 aa     0.509855       -0.934985       -0.698393    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.55309065     iterations=    18 aa      2.32145       -0.147087        0.785286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74359050     iterations=    10 aa    -0.267108         2.52476        0.495298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44155935     iterations=    11 aa    -0.552839        -1.58564         1.09226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84865724     iterations=     9 aa     0.671508        0.710578       -0.243413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96276970     iterations=    16 aa     -2.07287        -1.67871        -1.87283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63588007     iterations=    17 aa     -1.52625        0.757896         1.54763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91781100     iterations=    12 aa      1.68607         1.35770        0.252499E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91781100     iterations=     8 aa      2.12716        0.563319       -0.452263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72593811     iterations=     8 aa     -2.45163        0.369295        0.280232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72593811     iterations=    11 aa     -1.91242         1.55879       -0.183643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40268911     iterations=     6 aa     0.914279       -0.184304E-01     2.27321    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55309065     iterations=    24 aa     0.330157E-01     1.03984        -1.48742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63969777     iterations=    11 aa     -2.02691        0.873952        -1.07091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55248960     iterations=    11 aa     0.830598E-01   -0.313009        0.766222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91781100     iterations=     7 aa     0.561475        -1.19376         2.42452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96276970     iterations=    17 aa      1.38607         1.24320        -2.63451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26448300     iterations=    10 aa     0.541829         2.40344         1.36336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71769986     iterations=    16 aa     0.805976         1.54548         1.46914    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.55309065     iterations=    18 aa      2.38121        0.312903        0.970197    
guidesymopt> BEST orientation guidesym value     -21.55309065     for aa      2.321446411       -0.1470867772        0.7852857250     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1416552     RMS=    0.6114166364E-02
guidesymcheck> mean and sd:         0.3523530545        0.2929257002 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2344685620        1.2344685620       -3.5064513908
guidesymcheck> mean and sd:         0.3742093225        0.3161775274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36250 E=    -119.935772910554     steps=  118 RMS= 0.73542E-02 Markov E=    -120.141655159825     t=     2203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36251 E=    -119.464946534894     steps=   62 RMS= 0.73521E-02 Markov E=    -120.141655159825     t=     2203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36252 E=    -118.961566086638     steps=  132 RMS= 0.74549E-02 Markov E=    -120.141655159825     t=     2203.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36253 E=    -119.706800918762     steps=  114 RMS= 0.79471E-02 Markov E=    -120.141655159825     t=     2203.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36254 E=    -119.153618884389     steps=  169 RMS= 0.62159E-02 Markov E=    -120.141655159825     t=     2203.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36255 E=    -119.479363160241     steps=   66 RMS= 0.73624E-02 Markov E=    -120.141655159825     t=     2203.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36256 E=    -119.538048141805     steps=   86 RMS= 0.76694E-02 Markov E=    -120.141655159825     t=     2203.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36257 E=    -120.141899896419     steps=   74 RMS= 0.72321E-02 Markov E=    -120.141655159825     t=     2203.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36258 E=    -120.162698655079     steps=   92 RMS= 0.74875E-02 Markov E=    -120.141899896419     t=     2203.9
guidesymopt> initial guidesym value for identity orientation=    -20.41565712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76037765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61122009     iterations=    15 aa    -0.192308         1.59496        0.115539    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71866936     iterations=    14 aa    -0.584087       -0.484068       -0.715561E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.53829539     iterations=    23 aa    -0.488298        -2.36154       -0.994158    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.53829539     iterations=    15 aa    -0.881855        0.389128        0.757719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76037765     iterations=    15 aa      1.04659       -0.204945         1.45926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46344593     iterations=     8 aa     -1.31005        -1.98923       -0.649142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65901036     iterations=     7 aa      1.16769        0.588414       -0.953596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70285758     iterations=    10 aa     0.673990E-01    0.185154         2.34089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89416933     iterations=     7 aa     0.748435        0.647428         2.77756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37469664     iterations=    12 aa    -0.273125        0.151624        -1.79103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50790611     iterations=     8 aa      1.20307        0.840711         1.41208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03207555     iterations=    23 aa    -0.693531        0.893781         2.25451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77020805     iterations=     8 aa      1.37481       -0.336439       -0.568532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70285758     iterations=    10 aa      3.29345        0.141772        0.136717E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76037765     iterations=     7 aa      1.12502       -0.100402E-01     1.78872    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53829539     iterations=     8 aa     0.135703         1.05177        -1.60287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70285758     iterations=     6 aa     0.141316       -0.830854E-01    -1.15731    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.53829539     iterations=    16 aa    -0.566388        0.750410       -0.182483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60884466     iterations=     8 aa      2.26144        -1.36659        -1.60169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60884466     iterations=     9 aa    -0.403826        -1.02201        0.390111    
guidesymopt> BEST orientation guidesym value     -21.53829539     for aa    -0.8818548433        0.3891282496        0.7577187124     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1626987     RMS=    0.7487531811E-02
guidesymcheck> mean and sd:         0.3415584173        0.2836641815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.1982645041        1.1982645041       -3.0781378893
guidesymcheck> mean and sd:         0.3328520809        0.2756678157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.3732058075        1.4165240785       -2.3964339576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36259 E=    -119.757673557033     steps=   84 RMS= 0.74019E-02 Markov E=    -120.162698655079     t=     2204.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36260 E=    -120.359716109705     steps=   55 RMS= 0.52777E-02 Markov E=    -120.162698655079     t=     2204.0
guidesymopt> initial guidesym value for identity orientation=    -20.39019277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59363238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78018325     iterations=    13 aa     -1.14386        0.693980        -2.19068    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85486781     iterations=    31 aa     -2.55506       -0.630826        0.766407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45398678     iterations=    15 aa     0.926433        0.441082        -2.12217    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91337883     iterations=    19 aa     -2.49547        0.311753        -1.12298    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.65329481     iterations=    13 aa     -1.06006       -0.223857         1.91141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66397524     iterations=    10 aa     0.316817        -1.91639        -2.32812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91337883     iterations=    15 aa     0.146863        0.934196        0.772515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32606700     iterations=    13 aa    -0.480005         1.77626       -0.731579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78018325     iterations=     8 aa     -1.21636         2.25605         1.45038    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80538712     iterations=    11 aa     0.956099        0.778748         2.45423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60991325     iterations=    10 aa     -1.95745        0.667721         1.46057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31037763     iterations=    13 aa     0.248015        -2.51566        0.155792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74989646     iterations=     7 aa      1.68275        -1.74702        0.280175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48254483     iterations=    11 aa     0.970026         2.09541         1.69954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72967376     iterations=    11 aa    -0.273043       -0.717615        0.861876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80538712     iterations=     9 aa     0.183902E-01    -1.03407        -1.63389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66397524     iterations=     7 aa      1.18504       -0.935591        -1.25099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85486781     iterations=     7 aa      1.46583         2.45273        -1.01473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69697127     iterations=    22 aa     0.160700       -0.228357E-01   -0.408955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36771459     iterations=    20 aa    -0.177395       -0.177096        0.794799    
guidesymopt> BEST orientation guidesym value     -21.65329481     for aa     -1.060057081       -0.2238567534         1.911409260     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3597161     RMS=    0.5277660824E-02
guidesymcheck> mean and sd:         0.3533047315        0.3582430385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8507284770        1.8507284770       -3.2810475175
guidesymcheck> mean and sd:         0.3247829211        0.3091037980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8444039409        1.9224900879       -2.3945923015
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36261 E=    -119.914119538667     steps=   96 RMS= 0.77936E-02 Markov E=    -120.359716109705     t=     2204.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36262 E=    -119.671914884278     steps=  156 RMS= 0.50677E-02 Markov E=    -120.359716109705     t=     2204.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36263 E=    -119.132498601832     steps=   90 RMS= 0.76886E-02 Markov E=    -120.359716109705     t=     2204.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36264 E=    -119.868214854694     steps=  101 RMS= 0.64819E-02 Markov E=    -120.359716109705     t=     2204.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36265 E=    -119.068218309292     steps=   82 RMS= 0.74687E-02 Markov E=    -120.359716109705     t=     2204.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36266 E=    -119.626982573361     steps=  144 RMS= 0.61240E-02 Markov E=    -120.359716109705     t=     2204.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36267 E=    -119.835367686914     steps=  142 RMS= 0.66710E-02 Markov E=    -120.359716109705     t=     2204.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36268 E=    -119.757812107724     steps=   73 RMS= 0.70470E-02 Markov E=    -120.359716109705     t=     2204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36269 E=    -120.478394698645     steps=   64 RMS= 0.52671E-02 Markov E=    -120.359716109705     t=     2204.6
guidesymopt> initial guidesym value for identity orientation=    -20.35873927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.83750274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66354936     iterations=    16 aa    -0.962023        0.850588         2.57222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35057515     iterations=    11 aa      2.03476        -2.00614       -0.519504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68772604     iterations=     9 aa      2.53047        -2.10579        0.981735E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68772604     iterations=    14 aa     0.154076       -0.537807E-01   -0.300610E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75837020     iterations=    12 aa     -2.14654       -0.205477        0.768553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91198367     iterations=    11 aa    -0.261995        -2.46002       -0.495562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.83750274     iterations=    18 aa     0.669231        -2.18401       -0.497672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65158143     iterations=    10 aa     0.867954       -0.168946        -2.14964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56962467     iterations=     7 aa     0.337400       -0.807754         1.68734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54553710     iterations=     8 aa     0.316473E-01     1.27914        0.987259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54149675     iterations=    19 aa     0.634229         1.52402         1.75248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68772604     iterations=     9 aa     0.169606E-01   -0.206386        -2.32972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68772604     iterations=    11 aa     0.153040        0.115253         1.92758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64769879     iterations=     6 aa     0.218424         2.53966        0.629034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33387958     iterations=    11 aa    -0.592984        0.544916        -1.64583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54149675     iterations=     9 aa      1.27363        0.616551        0.597313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44758810     iterations=     7 aa     0.786590E-01    0.109864        -1.73540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48219273     iterations=     9 aa    -0.371907E-01     1.29899         1.63462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56962467     iterations=    12 aa    -0.947534        0.512693E-01    -2.12089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68772604     iterations=    12 aa     0.150147        0.123735         2.01486    
guidesymopt> BEST orientation guidesym value     -21.83750274     for aa      2.406303116        0.7630492107         1.103370815     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4783947     RMS=    0.5267101384E-02
guidesymcheck> mean and sd:         0.3205315103        0.3138204946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7180168163        1.7180168163       -2.3803951634
guidesymcheck> mean and sd:         0.3280171031        0.3294906516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6748819507        1.7977871014       -3.1018985532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36270 E=    -120.477095641697     steps=   83 RMS= 0.71881E-02 Markov E=    -120.478394698645     t=     2204.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36271 E=    -120.407528323101     steps=   67 RMS= 0.71733E-02 Markov E=    -120.477095641697     t=     2204.7
guidesymopt> initial guidesym value for identity orientation=    -20.23381034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58513492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34782850     iterations=    10 aa      1.86644        -2.39375       -0.420784    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45271272     iterations=     8 aa     -1.08096       -0.286054         1.98866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28145361     iterations=    13 aa     -1.29292       -0.979925         1.25908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61963896     iterations=    10 aa    -0.983820         1.83071        -1.62426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43956275     iterations=    12 aa     -2.32845       -0.136752        -1.73202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42924749     iterations=    13 aa      1.19279        0.191233       -0.943876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53435500     iterations=    11 aa     -1.34804         1.58942        -1.11761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38133994     iterations=     8 aa     -3.12479       -0.465314       -0.204453    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.45271272     iterations=    14 aa     0.247981         1.04747        -1.79127    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.45271272     iterations=     6 aa    -0.685606        0.620427        0.170997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28145361     iterations=    12 aa      1.65988        0.210972        0.409397    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36113446     iterations=     9 aa      1.44185         1.40830         2.44333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31967368     iterations=    13 aa     -1.62700         2.32712       -0.763524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45870228     iterations=    10 aa    -0.743009        -1.23484        -1.21088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36113446     iterations=     8 aa    -0.471127         1.75632       -0.712264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39328000     iterations=     9 aa      2.10542       -0.323681        0.203801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36043503     iterations=    11 aa      1.71861         2.38916       -0.273602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36501025     iterations=    16 aa     0.929757        0.448212         1.27404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45870228     iterations=    15 aa    -0.316031         1.77931       -0.835090E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58736327     iterations=    11 aa    -0.664228       -0.719229        0.670258E-01
guidesymopt> BEST orientation guidesym value     -21.45271272     for aa     0.2479810836         1.047467419        -1.791272488     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4075283     RMS=    0.7173290989E-02
guidesymcheck> mean and sd:         0.3706400961        0.3508518423 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.4912013769        1.4912013769       -3.0283184533
      47        1.6511526369        1.6511526369       -3.2519102611
guidesymcheck> suggest replacing atom       47 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36272 E=     -119.0781897434 steps=   90 RMS= 0.69635E-02                               t=     2204.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36273 E=     -119.2472504875 steps=   65 RMS= 0.52882E-02                               t=     2204.9
guidesymcheck> mean and sd:         0.3475615986        0.3112348763 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.3332205356        2.2644406918       -2.9770889640
      47        1.5780319643        3.2291846013       -3.2823832521
guidesymcheck> suggest replacing atom       47 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36274 E=     -120.4067951488 steps=   97 RMS= 0.74181E-02                               t=     2204.9
guidesymcheck> suggest replacing atom       59 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36275 E=     -120.4078112590 steps=   37 RMS= 0.56985E-02                               t=     2204.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36276 E=    -120.176676560688     steps=   64 RMS= 0.70344E-02 Markov E=    -120.407528323101     t=     2205.0
guidesymopt> initial guidesym value for identity orientation=    -20.24901117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76839066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34661728     iterations=    12 aa      2.76825        0.607189        0.611608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55743057     iterations=    13 aa     -1.14033         2.27909         1.24106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48455739     iterations=    18 aa      1.16517        0.849881        0.909520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57973929     iterations=     9 aa      1.42622        -1.14720         1.09050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50929553     iterations=    10 aa     0.864313        0.312101         2.06060    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.76839066     iterations=     7 aa    -0.997595       -0.947639         2.80035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36907898     iterations=     7 aa     -2.24785        0.630021         1.79140    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.76839066     iterations=     7 aa     -1.01964       -0.325962E-01     1.53375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50998590     iterations=     5 aa      1.87784        0.895829       -0.360149    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.76839066     iterations=    10 aa     0.784209         1.01609        -2.58621    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.76839066     iterations=    13 aa      2.40297        0.265643        0.937199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38172107     iterations=    13 aa      1.28474       -0.431006E-01    -2.98839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56501192     iterations=     7 aa     -1.16739         1.12009         2.28972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56501192     iterations=    19 aa     -2.18529        0.160954E-01    -1.28745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44443385     iterations=    10 aa     -1.34689        0.837835        -2.66785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44746337     iterations=    13 aa     0.113480       -0.116487        -1.26780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56501192     iterations=     7 aa     -1.93850       -0.647609       -0.899361    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.76839066     iterations=     9 aa      2.38325        0.858580         1.13340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55743057     iterations=    12 aa     0.174763         2.29077        0.756281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55743057     iterations=    10 aa     0.446095        -1.09577         2.09431    
guidesymopt> BEST orientation guidesym value     -21.76839066     for aa      2.403510472        0.2740774712        0.9402781895     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1766766     RMS=    0.7034429927E-02
guidesymcheck> mean and sd:         0.3214222365        0.2887229286 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3267674841        0.3089274130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3208412030        2.1758585854       -3.7162669426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36277 E=    -118.945141048559     steps=  146 RMS= 0.71020E-02 Markov E=    -120.176676560688     t=     2205.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36278 E=    -120.566236392562     steps=  153 RMS= 0.46872E-02 Markov E=    -120.176676560688     t=     2205.2
guidesymopt> initial guidesym value for identity orientation=    -20.26870883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45470753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50867818     iterations=    14 aa    -0.403854        -1.08168        0.514583    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45470753     iterations=    13 aa      1.84985        -1.20212        0.261998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43920853     iterations=    15 aa     0.128914         1.80723       -0.142053E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57676438     iterations=    15 aa     0.575036       -0.520521        0.191222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43920853     iterations=     9 aa     0.354294        -1.30337        0.552770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57676438     iterations=    10 aa     0.579835E-02   -0.843854        -1.37628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18876800     iterations=     8 aa     0.348433       -0.908581E-01     2.15189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70063867     iterations=    16 aa      2.15546       -0.150073       -0.922179    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.45470753     iterations=    18 aa    -0.814526        0.503417        0.473461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30670864     iterations=     9 aa     0.903999        0.394017       -0.246733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62322886     iterations=    13 aa      1.14508       -0.171034        -2.06000    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.45470753     iterations=    20 aa    -0.986209        0.196870         1.12808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38115308     iterations=    14 aa     0.640186        0.471107        0.922010E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65392274     iterations=     9 aa     -1.06477         2.47329         1.02125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23253603     iterations=    10 aa    -0.982623         2.37068        0.406424    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45470753     iterations=    14 aa     -1.03798        0.502044E-01     1.39839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36570865     iterations=    14 aa    -0.439524         2.10597       -0.420493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38386986     iterations=     8 aa    -0.888731       -0.981202        -2.10899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43920853     iterations=     7 aa     -2.34984        0.380558         1.85703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66726789     iterations=    10 aa     -1.81850         2.14789         1.80753    
guidesymopt> BEST orientation guidesym value     -21.45470753     for aa    -0.8145258370        0.5034165879        0.4734607277     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5662364     RMS=    0.4687212384E-02
guidesymcheck> mean and sd:         0.3847252567        0.3926633674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.2340512361        2.2340512361       -3.2796071489
guidesymcheck> mean and sd:         0.3650927364        0.3189127855 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36279 E=    -120.491353023197     steps=  104 RMS= 0.72001E-02 Markov E=    -120.566236392562     t=     2205.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36280 E=    -120.748270227746     steps=   96 RMS= 0.58479E-02 Markov E=    -120.566236392562     t=     2205.3
guidesymopt> initial guidesym value for identity orientation=    -19.94633710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06588549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28041676     iterations=    18 aa      1.10724        0.248484       -0.836772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25301294     iterations=    12 aa     0.905283       -0.350565        -1.79678    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29397358     iterations=    10 aa     -1.67210       -0.408573        -2.12581    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34624089     iterations=    15 aa      2.32110       -0.225493       -0.848940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10608091     iterations=     6 aa      1.19909        0.747297        -1.49627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99517039     iterations=    12 aa    -0.847880        0.396400E-01    -2.67595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06442251     iterations=     8 aa    -0.880001E-01   -0.155594        -2.93959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17778168     iterations=    10 aa     -1.30141        -1.31852        -1.35410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26994027     iterations=     7 aa    -0.206139        0.924739         1.50270    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81139119     iterations=     8 aa      1.12909        0.973845        -2.89932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30904938     iterations=    26 aa    -0.533841         2.19078       -0.581997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18496368     iterations=    20 aa      1.16700         2.02732        -1.34272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28598386     iterations=    10 aa      1.29376        0.242305        -1.29363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34624089     iterations=    14 aa      2.32237       -0.247996       -0.858311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34332371     iterations=    19 aa      2.22718        0.590816       -0.445478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25301294     iterations=    13 aa    -0.490898         3.20121        -1.29864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17778168     iterations=    14 aa     0.639068         1.41769       -0.902680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28598386     iterations=    11 aa      1.81065        -1.69825         1.70474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06609808     iterations=     9 aa     0.638608         1.97397        0.954202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25301294     iterations=     9 aa    -0.463005         1.05845         2.56317    
guidesymopt> BEST orientation guidesym value     -20.81139119     for aa      1.129092662        0.9738450783        -2.899320212     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7482702     RMS=    0.5847864459E-02
guidesymcheck> mean and sd:         0.4415711737        0.4339354623 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        2.1448425241        2.1448425241       -3.5184516339
      52        2.3320865224        2.3320865224       -3.4372607024
guidesymcheck> suggest replacing atom       52 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36281 E=     -120.7326031705 steps=   66 RMS= 0.78894E-02                               t=     2205.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36282 E=     -120.1045991333 steps=   59 RMS= 0.77095E-02                               t=     2205.4
guidesymcheck> mean and sd:         0.4205890226        0.3471413184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36283 E=    -120.094038628087     steps=  103 RMS= 0.77566E-02 Markov E=    -120.748270227746     t=     2205.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36284 E=    -120.944930721523     steps=   82 RMS= 0.78752E-02 Markov E=    -120.748270227746     t=     2205.5
guidesymopt> initial guidesym value for identity orientation=    -19.90828876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03224091    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01309493     iterations=    15 aa    -0.728403         1.30092        -1.47872    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98522871     iterations=    12 aa     -1.00826        0.254368E-01     1.39741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16653686     iterations=    11 aa      1.20802        0.444237         2.19851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95790675     iterations=    12 aa     0.187833        -1.29684         1.36070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19176056     iterations=    17 aa    -0.509187       -0.707669        0.537943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16653686     iterations=    14 aa    -0.595703        -1.11424        -2.12085    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98522871     iterations=    14 aa    -0.942111        0.216631         1.02982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93770872     iterations=    10 aa     0.398846        -2.25061        0.791536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19176056     iterations=    19 aa     0.646902        -1.05113         2.67368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88085501     iterations=    15 aa     0.301472       -0.492373       -0.363422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19176056     iterations=     5 aa      1.87166         1.30495       -0.535171E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19176056     iterations=     8 aa    -0.862670       -0.202466       -0.803971    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98522871     iterations=    12 aa     -1.66278        -2.15240        -1.33789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91440714     iterations=     9 aa      1.70543        0.541922        0.925176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00423235     iterations=    13 aa    -0.319608         2.69209        0.537903    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98522871     iterations=    11 aa     0.574331         1.06190        -2.33593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19176056     iterations=    14 aa    -0.218692       -0.898883         1.25520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01309493     iterations=    10 aa      1.81223        0.342761        0.508074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01995245     iterations=    17 aa    -0.756387         2.28714         1.56665    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98522871     iterations=     9 aa    -0.691268        0.608597        0.112341    
guidesymopt> BEST orientation guidesym value     -20.98522871     for aa     0.5743311300         1.061900436        -2.335934844     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9449307     RMS=    0.7875226548E-02
guidesymcheck> mean and sd:         0.3990796340        0.4030311942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.5777025194        2.5777025194       -3.6530497543
guidesymcheck> mean and sd:         0.3901831031        0.3445956931 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6642032225        1.8758701783       -3.7764313752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36285 E=    -119.844975524405     steps=   83 RMS= 0.69428E-02 Markov E=    -120.944930721523     t=     2205.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36286 E=    -119.822101848108     steps=  163 RMS= 0.59631E-02 Markov E=    -120.944930721523     t=     2205.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36287 E=    -120.048412970892     steps=  145 RMS= 0.72427E-02 Markov E=    -120.944930721523     t=     2205.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36288 E=    -120.060389137869     steps=  172 RMS= 0.76146E-02 Markov E=    -120.944930721523     t=     2205.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36289 E=    -119.951867173999     steps=  152 RMS= 0.60377E-02 Markov E=    -120.944930721523     t=     2206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36290 E=    -120.037689531451     steps=   90 RMS= 0.71820E-02 Markov E=    -120.944930721523     t=     2206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36291 E=    -119.696451668393     steps=  113 RMS= 0.70599E-02 Markov E=    -120.944930721523     t=     2206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36292 E=    -120.323186835871     steps=  111 RMS= 0.67227E-02 Markov E=    -120.944930721523     t=     2206.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36293 E=    -120.174858865759     steps=  107 RMS= 0.64232E-02 Markov E=    -120.944930721523     t=     2206.2
guidesymopt> initial guidesym value for identity orientation=    -20.05634376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11211945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99123314     iterations=     9 aa     -1.43915         1.59231        0.571432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10742542     iterations=     8 aa      1.29904         2.05025        0.431607E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95627280     iterations=     7 aa     -2.14227       -0.184568        -1.36906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11087012     iterations=    12 aa    -0.813676E-01    -2.41307        -1.79266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44755779     iterations=    13 aa    -0.580987       -0.911826        0.556725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99925373     iterations=    17 aa      1.30824       -0.572766       -0.440756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99925373     iterations=    14 aa     0.711096         1.67936         2.06654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26856377     iterations=    13 aa      1.81657         2.73910         1.07005    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15304118     iterations=    16 aa      1.54926         1.32232        -1.12358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12438660     iterations=    13 aa     0.542412        0.173817         2.33641    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11211945     iterations=    15 aa    -0.977031        0.767541E-01     1.31745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52236186     iterations=    12 aa     0.646356         2.24090        -1.10924    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11211945     iterations=    11 aa    -0.853640        0.359340        0.727228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44755779     iterations=    13 aa     0.758270E-01     2.24274        0.986956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11087012     iterations=    12 aa    -0.487528         1.46304        -1.84217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25767359     iterations=    11 aa     -3.05522        0.448142        0.143257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44755779     iterations=    12 aa      2.18192       -0.909268        -1.23561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52236186     iterations=    14 aa    -0.955286E-01    -1.14035        -1.41327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44755779     iterations=    29 aa     -2.12238         1.89179         1.65804    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44755779     iterations=     8 aa     -1.10694        0.971772        -2.46820    
guidesymopt> BEST orientation guidesym value     -21.11211945     for aa    -0.8536398066        0.3593399817        0.7272275706     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1748589     RMS=    0.6423163322E-02
guidesymcheck> mean and sd:         0.3800196430        0.3362520269 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.6229078253        1.6229078253       -2.8301015332
      49        1.6552853499        1.6552853499       -3.3670284969
guidesymcheck> suggest replacing atom       49 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36294 E=     -119.8307387723 steps=   56 RMS= 0.49925E-02                               t=     2206.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36295 E=     -120.5812753766 steps=   98 RMS= 0.79595E-02                               t=     2206.3
guidesymcheck> mean and sd:         0.3462260462        0.2652485405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.2347821825        1.4893499376       -3.4000900090
guidesymcheck> new minimum improves the energy from     -120.1748589     to     -120.5812754    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36296 E=    -119.983778326046     steps=  151 RMS= 0.74403E-02 Markov E=    -120.581275376646     t=     2206.4
guidesymopt> initial guidesym value for identity orientation=    -20.08197630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12514896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20192742     iterations=     8 aa    -0.713627        -1.92527        0.469507    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35496335     iterations=    10 aa    -0.235195       -0.705897        0.622670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29422004     iterations=     7 aa     0.687858         1.45443         1.58979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27283681     iterations=    14 aa    -0.672471E-01     2.19270        0.846677    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00707648     iterations=    11 aa     0.799990        0.976568        -2.65285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98100353     iterations=     8 aa     0.141229         2.60555         1.59996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00704756     iterations=     5 aa     -1.25240         1.76458       -0.913320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15698316     iterations=     8 aa      1.79044       -0.173436         1.99770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32063285     iterations=    16 aa      1.50235        -2.30795         1.25772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32063285     iterations=    14 aa     0.156730        0.918797         1.28405    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27298553     iterations=    17 aa     0.874359       -0.663299        0.160529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09649392     iterations=     8 aa      1.56352       -0.735960       -0.869440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29422004     iterations=    10 aa     0.196757E-02     1.88735         2.21944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21008063     iterations=    12 aa     0.487121         1.01366        0.722778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29048797     iterations=    12 aa    -0.659452         1.35017        -1.57646    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00707648     iterations=     9 aa     0.631974         1.00460        -2.43954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27298553     iterations=    21 aa      1.04517       -0.401398        0.666156    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00707648     iterations=    10 aa      2.36890       -0.179122        0.743707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75234992     iterations=     9 aa     0.819715E-01    -3.06167        0.480022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83202351     iterations=     5 aa    -0.655541        0.619931         1.65607    
guidesymopt> BEST orientation guidesym value     -21.00707648     for aa      2.368902971       -0.1791224147        0.7437073037     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5812754     RMS=    0.7440339230E-02
guidesymcheck> mean and sd:         0.3587684827        0.2718646555 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.2120974376        1.2120974376       -3.4000900090
      46        1.2249239278        1.2249239278       -3.6512320311
guidesymcheck> suggest replacing atom       46 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36297 E=     -119.9383052105 steps=   75 RMS= 0.79389E-02                               t=     2206.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36298 E=     -119.6624492040 steps=   71 RMS= 0.79633E-02                               t=     2206.5
guidesymcheck> mean and sd:         0.3808083376        0.2932883849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36299 E=    -119.900019319832     steps=  134 RMS= 0.79133E-02 Markov E=    -120.581275376646     t=     2206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36300 E=    -119.994957262555     steps=  141 RMS= 0.44157E-02 Markov E=    -120.581275376646     t=     2206.7
guidesymopt> initial guidesym value for identity orientation=    -19.93087824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20497823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85334599     iterations=     9 aa     -2.83937        -1.24838       -0.378620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98555124     iterations=    17 aa     0.290028E-01    -1.33392        -2.42534    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21642458     iterations=    11 aa      1.16027       -0.306829        0.819963    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.22022130     iterations=     9 aa     0.270892         1.91308        -2.33787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20497823     iterations=    10 aa      1.07258         1.84969        -1.46780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04750913     iterations=    13 aa     -1.19824        -1.45628         2.61718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97995197     iterations=    14 aa      1.81777        -2.05292        0.922875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20039688     iterations=    14 aa      2.40300       -0.358524       -0.895112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97214649     iterations=     6 aa    -0.660531        -2.23136        0.216242    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.22022130     iterations=    12 aa     -1.12797        -1.12762         1.62408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14062093     iterations=     9 aa    -0.196012E-01   -0.167035        -1.72427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20039688     iterations=    10 aa     -1.00713        0.238706        -1.79054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89194129     iterations=    10 aa     0.724455        -2.00879       -0.907693    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.28599264     iterations=     9 aa      1.28602        0.125179        -1.36937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14188268     iterations=    13 aa     0.771820       -0.257757        -1.82334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20039688     iterations=    13 aa      1.00813         2.04954        0.401275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93319660     iterations=     7 aa     0.633299        -2.15848        -1.96553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87861092     iterations=     7 aa    -0.673026        -1.75284         1.28660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22022130     iterations=    13 aa     -1.17139        -1.04339         1.53521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87861092     iterations=    16 aa     -1.70504       -0.988235E-01   -0.389489    
guidesymopt> BEST orientation guidesym value     -20.28599264     for aa      1.286021994        0.1251788602        -1.369368614     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9949573     RMS=    0.4415685814E-02
guidesymcheck> mean and sd:         0.5105201803        0.3734479154 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5253742211        0.4567756529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.6600420171        4.1985773057       -3.6586845802
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36301 E=    -120.071967856935     steps=  112 RMS= 0.61461E-02 Markov E=    -119.994957262555     t=     2206.8
guidesymopt> initial guidesym value for identity orientation=    -19.87132442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22939396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84399025     iterations=    11 aa     -1.55541       -0.598349       -0.120660E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78972011     iterations=    12 aa     -1.55892         1.61108       -0.683035    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41301270     iterations=     8 aa    -0.490017E-01    0.995554        -1.32512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99413364     iterations=    10 aa     0.929776        -1.70593        -1.27555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99413364     iterations=    10 aa    -0.782054         1.34682        -1.43005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68530021     iterations=    12 aa     0.393817       -0.901087         2.78175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99413364     iterations=     9 aa      1.68258       -0.486111       -0.163963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31642054     iterations=    27 aa      2.34950       -0.394216        -1.09307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11715176     iterations=    19 aa     -2.15089         1.09767        -1.54686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22939396     iterations=    20 aa      1.13567       -0.361995        0.838590    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41301270     iterations=    13 aa     0.675979         1.03709        -2.43969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31642054     iterations=    12 aa      1.48982       -0.848631         3.07598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11715176     iterations=    12 aa    -0.587153        -1.92806        0.551084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11715176     iterations=    31 aa      1.14604        0.404327       -0.896779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07060447     iterations=     9 aa     -2.81360        -1.31445        0.162718    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.41301270     iterations=    12 aa      1.18164        -1.89468       -0.228839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31642054     iterations=    11 aa     0.259154        -1.12525         1.73869    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.41301270     iterations=     9 aa    -0.391072        0.848973       -0.621098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22563016     iterations=    22 aa    -0.130145        0.858276         2.07459    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41301270     iterations=    20 aa    -0.775785        0.505305        0.421517    
guidesymopt> BEST orientation guidesym value     -20.41301270     for aa    -0.7757854451        0.5053049992        0.4215171128     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0719679     RMS=    0.6146073134E-02
guidesymcheck> mean and sd:         0.4187416242        0.3066626383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4389378845        1.4389378845       -3.6928921050
guidesymcheck> mean and sd:         0.4583845555        0.4020334971 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.6696047941        1.8562478580       -3.7207269999
       4        1.6864467462        1.8427498869       -3.1665342439
guidesymcheck> suggest replacing atom        4 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36302 E=     -119.0272190011 steps=   83 RMS= 0.76252E-02                               t=     2206.9
guidesymcheck> suggest replacing atom       47 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36303 E=     -120.0707749515 steps=   52 RMS= 0.77990E-02                               t=     2206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36304 E=    -119.784105133652     steps=   64 RMS= 0.79376E-02 Markov E=    -120.071967856935     t=     2207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36305 E=    -120.384306081220     steps=  104 RMS= 0.67824E-02 Markov E=    -120.071967856935     t=     2207.0
guidesymopt> initial guidesym value for identity orientation=    -19.65388653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13552956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98278630     iterations=    18 aa     0.449252         2.06368        0.536817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79680868     iterations=    13 aa     0.163202       -0.513408        -1.24016    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51377411     iterations=    16 aa      1.29324        -1.87283       -0.203466    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51377411     iterations=     9 aa      1.70548        -1.49571        0.570407E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90690383     iterations=    13 aa    -0.430019E-01    -1.67886       -0.336557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13552956     iterations=    12 aa     0.242360         2.11184        -1.34611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98278630     iterations=    18 aa      1.53095         1.39934       -0.215262    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51377411     iterations=    16 aa      2.33020       -0.343758        0.645702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56888001     iterations=     7 aa     0.536853        0.558969         1.00478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74513640     iterations=    11 aa      2.13118         1.90115       -0.292606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04242812     iterations=    13 aa     0.392216        -2.64089        0.799788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73121772     iterations=    11 aa     -1.18172        -1.23741        0.742679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14206069     iterations=    12 aa     -2.33819        0.306358       -0.909011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13552956     iterations=     6 aa     -1.67554        0.843626        0.264181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79680868     iterations=    15 aa     0.548498        0.599148E-01     1.44125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01415534     iterations=    12 aa     -1.63060        -1.15076        -2.58282    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51377411     iterations=    12 aa    -0.644127        0.590645        0.593570E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83661203     iterations=     9 aa     -2.44174        0.684486         1.98112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98278630     iterations=    17 aa      1.96491        -2.05133        -1.67269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93291486     iterations=     8 aa     0.785659E-01    0.178474         2.14047    
guidesymopt> BEST orientation guidesym value     -20.51377411     for aa      1.293243607        -1.872834906       -0.2034659856     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3843061     RMS=    0.6782410819E-02
guidesymcheck> mean and sd:         0.4407203002        0.3788997222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8298782038        1.8298782038       -3.4995932378
guidesymcheck> mean and sd:         0.4294841607        0.3253439562 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.4720191898        1.5103330875       -3.6577496891
      41        1.5647659629        2.3011379818       -3.4332315506
guidesymcheck> suggest replacing atom       41 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36306 E=     -120.3917093812 steps=   70 RMS= 0.58966E-02                               t=     2207.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36307 E=     -118.9722955513 steps=   86 RMS= 0.68524E-02                               t=     2207.2
guidesymcheck> new minimum improves the energy from     -120.3843061     to     -120.3917094    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36308 E=    -118.998793163702     steps=   92 RMS= 0.54990E-02 Markov E=    -120.391709381231     t=     2207.2
guidesymopt> initial guidesym value for identity orientation=    -19.59645002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13749408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.52741481     iterations=    10 aa     -2.06343       -0.794816E-01   -0.112501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01871454     iterations=     8 aa     -1.81743        -1.66643        0.513171E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.57440837     iterations=     8 aa     -1.12034        0.653014E-01    0.287314E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01871454     iterations=     9 aa      1.95182        -2.25553         1.04880    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57296980     iterations=     8 aa    -0.693177        0.564818        0.154134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65691025     iterations=     9 aa     0.558207       -0.215315         2.31928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01871454     iterations=    12 aa    -0.143809        0.805072         2.03334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65376269     iterations=    12 aa    -0.754883        0.240564        -2.80004    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57296980     iterations=    15 aa      1.39974        -1.76462       -0.143930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80970305     iterations=     8 aa     0.230812        -1.64054       -0.684167E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87125776     iterations=    20 aa     -2.26551        0.214353        -1.07945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13772771     iterations=     9 aa     0.685791       -0.858402       -0.132901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80970305     iterations=     7 aa    -0.106652         1.48418       -0.182840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87125776     iterations=    13 aa     -1.17197         1.08371         2.69046    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57296980     iterations=     8 aa    -0.971756E-01    -2.40812       -0.863060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65311542     iterations=    12 aa     0.995891        -1.67602        -1.22950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.43904929     iterations=     9 aa      2.35515       -0.977011        0.940117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95014687     iterations=    17 aa    -0.460472E-01    -2.57284        -1.25624    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57296980     iterations=    14 aa     -1.02829       -0.417796         2.11778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75491631     iterations=    10 aa     -1.44330        0.439112       -0.580064    
guidesymopt> BEST orientation guidesym value     -20.57296980     for aa    -0.6931767247        0.5648176455        0.1541336799     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3917094     RMS=    0.5499047815E-02
guidesymcheck> mean and sd:         0.4318922721        0.3523231814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5532395159        1.5532395159       -3.6113889074
guidesymcheck> mean and sd:         0.4263033989        0.3579803660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8898293756        2.0245733920       -3.6518354160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36309 E=    -119.377402060919     steps=  120 RMS= 0.71967E-02 Markov E=    -120.391709381231     t=     2207.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36310 E=    -119.019033922244     steps=  112 RMS= 0.60493E-02 Markov E=    -120.391709381231     t=     2207.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36311 E=    -119.296257343430     steps=  113 RMS= 0.69344E-02 Markov E=    -120.391709381231     t=     2207.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36312 E=    -119.217955890801     steps=  117 RMS= 0.66899E-02 Markov E=    -120.391709381231     t=     2207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36313 E=    -119.556788898456     steps=   89 RMS= 0.67406E-02 Markov E=    -120.391709381231     t=     2207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36314 E=    -119.483856020491     steps=  141 RMS= 0.60486E-02 Markov E=    -120.391709381231     t=     2207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36315 E=    -120.077698867452     steps=   71 RMS= 0.51822E-02 Markov E=    -120.391709381231     t=     2207.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36316 E=    -118.636628543744     steps=  136 RMS= 0.79915E-02 Markov E=    -120.391709381231     t=     2207.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36317 E=    -120.289748285202     steps=  118 RMS= 0.74273E-02 Markov E=    -120.391709381231     t=     2207.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36318 E=    -120.318059330799     steps=  169 RMS= 0.57028E-02 Markov E=    -120.391709381231     t=     2208.0
guidesymopt> initial guidesym value for identity orientation=    -19.64438677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03247222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85641164     iterations=    10 aa     -2.23289        0.602802        -1.23709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58407897     iterations=     6 aa     0.691892         1.09917         1.39073    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.03247222     iterations=    11 aa    -0.470606       -0.758625        0.549402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67641286     iterations=    14 aa     -1.77003       -0.111224        0.174438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73475641     iterations=    11 aa    -0.937123         2.48289       -0.395509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.40352053     iterations=     8 aa     0.619018E-01    -2.18726        0.152270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73475641     iterations=    11 aa     0.597213        0.828878E-01     1.52636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63727467     iterations=    10 aa     0.978514         1.46432       -0.698970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93657172     iterations=    13 aa     0.757227        0.520787       -0.163883    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.03247222     iterations=     7 aa      2.14225        -1.64721        -1.24933    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.03247222     iterations=    17 aa    -0.809045       -0.375891       -0.534984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92137827     iterations=     9 aa     -2.05432       -0.337531         1.39719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85291897     iterations=    13 aa    -0.285316         2.14423        0.885296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84321366     iterations=    19 aa     0.161195        0.643800E-01    0.757066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84321366     iterations=    17 aa     0.485409E-01    0.230794         2.71725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01363258     iterations=    13 aa      1.12791       -0.266597         1.09195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82736169     iterations=     8 aa     -1.02776        -1.25014         1.68469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94046826     iterations=    10 aa     -1.82450        -1.66081         1.55588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85291897     iterations=     7 aa     -1.54663         1.89523         1.44207    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.03247222     iterations=     9 aa    -0.766590E-02   -0.986939         1.56220    
guidesymopt> BEST orientation guidesym value     -20.03247222     for aa    -0.9029766213       -0.1779236406       -0.9821618674     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3180593     RMS=    0.5702774342E-02
guidesymcheck> mean and sd:         0.5299482988        0.3874944464 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.1263646489        2.1263646489       -3.5861539413
guidesymcheck> mean and sd:         0.4980170599        0.3333968524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5862232293        3.7125878782       -3.5861539413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36319 E=    -120.408989310044     steps=  105 RMS= 0.64868E-02 Markov E=    -120.318059330799     t=     2208.0
guidesymopt> initial guidesym value for identity orientation=    -19.18060627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.48903254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.44955792     iterations=     8 aa      1.37232        -1.18888       -0.820998    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.83000343     iterations=     7 aa     -1.11032         1.85279       -0.273803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.48903254     iterations=    11 aa    -0.284360         3.01317        0.230365    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.93654686     iterations=     8 aa    -0.140436        0.919983         2.16786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79752905     iterations=     9 aa     -2.00849         1.83774         1.86066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.26403239     iterations=    11 aa     0.899633        -1.48451       -0.841547E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72997075     iterations=    13 aa    -0.149220        0.862747         1.62436    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.96686843     iterations=    13 aa     0.530071E-01    0.979895        -1.51833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.26403239     iterations=    10 aa    -0.716172         1.21159       -0.113109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.43682825     iterations=     9 aa     0.783461         1.00214       -0.237347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58523024     iterations=    13 aa      1.49639        -1.14785         2.21691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.33846007     iterations=     7 aa      1.21442        0.121459       -0.248250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72997075     iterations=    28 aa     -2.25015       -0.890419       -0.478303    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -19.96686843     iterations=    14 aa      1.23471        -1.90257       -0.199972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79752905     iterations=    14 aa    -0.770822         2.17376         1.49409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83000343     iterations=    15 aa    -0.226140         2.24132       -0.763891    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -19.96686843     iterations=    11 aa    -0.513124        0.720082       -0.270181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83000343     iterations=     9 aa     0.189280        -1.03367        -1.08497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.13848819     iterations=    11 aa      1.44270         1.67808        0.795155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.21842332     iterations=    10 aa    -0.221396        -1.79996        -2.09805    
guidesymopt> BEST orientation guidesym value     -19.96686843     for aa     0.5300705234E-01    0.9798950021        -1.518332486     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4089893     RMS=    0.6486780126E-02
guidesymcheck> mean and sd:         0.4689997158        0.3263765236 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7306997351        1.7306997351       -3.6202864192
guidesymcheck> mean and sd:         0.4826637442        0.3509450802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7407866811        2.1581431877       -3.6409646871
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36320 E=    -119.515536580602     steps=   96 RMS= 0.76706E-02 Markov E=    -120.408989310044     t=     2208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36321 E=    -119.964850776706     steps=   73 RMS= 0.77027E-02 Markov E=    -120.408989310044     t=     2208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36322 E=    -120.084838167948     steps=   86 RMS= 0.66804E-02 Markov E=    -120.408989310044     t=     2208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36323 E=    -119.000255840585     steps=  158 RMS= 0.60817E-02 Markov E=    -120.408989310044     t=     2208.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36324 E=    -119.561407144116     steps=   76 RMS= 0.65577E-02 Markov E=    -120.408989310044     t=     2208.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36325 E=    -120.292136725237     steps=  108 RMS= 0.52107E-02 Markov E=    -120.408989310044     t=     2208.4
guidesymopt> initial guidesym value for identity orientation=    -19.59813340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.77746653    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.87272772     iterations=    10 aa      1.80016        -2.33831        -1.56807    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.99421400     iterations=    13 aa    -0.223650         2.18007       -0.702563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95599982     iterations=    13 aa     -1.03050        -2.17365        0.423978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64234757     iterations=     8 aa     0.390313         1.62323         1.49785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95599982     iterations=    11 aa     0.371498        0.706917        0.764698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97250605     iterations=     8 aa     0.852438       -0.796616        -2.50197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97250605     iterations=    21 aa     0.926339       -0.443782        -1.96052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77746653     iterations=    11 aa     -1.48039         2.57887       -0.351364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64234757     iterations=    11 aa    -0.529423        -1.78218         1.30823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77746653     iterations=     9 aa     0.269622        0.863196E-01    0.695688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.47340344     iterations=     9 aa      1.04659         1.42590         1.32240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90872952     iterations=     7 aa      1.48910         1.30373         1.26755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79852940     iterations=    14 aa     -2.61212       -0.614856       -0.909490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79600926     iterations=    11 aa    -0.739768         1.52695        -2.91692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90872952     iterations=     7 aa    -0.292043         1.66360        -1.94664    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -19.99421400     iterations=    15 aa      1.65439         1.99324        -1.44898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64234757     iterations=    11 aa     0.505797        -2.12858         1.95296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60790724     iterations=    10 aa      1.86786         2.24264        0.426032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68774296     iterations=     8 aa      1.62898         1.54588        -1.35177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.60790724     iterations=    12 aa    -0.320162       -0.189698         1.26882    
guidesymopt> BEST orientation guidesym value     -19.99421400     for aa      1.654392462         1.993242917        -1.448981144     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2921367     RMS=    0.5210704507E-02
guidesymcheck> mean and sd:         0.5172792579        0.3378739951 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5136125920        0.3542826520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6279208918        1.9437474668       -3.6004564438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36326 E=    -119.858918727541     steps=   83 RMS= 0.53412E-02 Markov E=    -120.292136725237     t=     2208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36327 E=    -118.896014470131     steps=  103 RMS= 0.74666E-02 Markov E=    -120.292136725237     t=     2208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36328 E=    -118.976319598926     steps=  104 RMS= 0.78223E-02 Markov E=    -120.292136725237     t=     2208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36329 E=    -120.449295801452     steps=   73 RMS= 0.70273E-02 Markov E=    -120.292136725237     t=     2208.7
guidesymopt> initial guidesym value for identity orientation=    -19.88541254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67257968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92304077     iterations=    11 aa     -1.53225         1.54372         1.68396    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67257968     iterations=    16 aa    -0.909172        0.263602         1.02076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58700912     iterations=    13 aa    -0.444554        -1.25375       -0.711352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94442913     iterations=     9 aa    -0.826053        -1.94942        0.563942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85535329     iterations=    14 aa      1.92446        -1.66235        0.868103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92304077     iterations=    13 aa     -1.74104        0.498439        -2.18238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32381312     iterations=    11 aa    -0.539455        -1.16699        -1.94748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85535329     iterations=    13 aa      2.46731        -1.07582         1.07261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04075271     iterations=     5 aa     0.809882       -0.352477        0.613940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10508924     iterations=    10 aa     0.962052         2.30879        -1.44830    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67257968     iterations=    11 aa    -0.507189        0.749839       -0.268501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93448271     iterations=     6 aa     -2.83954        0.417570E-01   -0.644125E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67257968     iterations=    10 aa    -0.502520        0.753301       -0.280438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98019539     iterations=    11 aa    -0.470262         2.29982         1.20603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85535329     iterations=     9 aa     0.812524        0.449842        -1.82984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80113616     iterations=    12 aa      2.61040         1.00986        -1.29269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84071394     iterations=    11 aa     -2.13656       -0.697917        0.609534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04060918     iterations=    12 aa    -0.780734       -0.465586       -0.558653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92304077     iterations=    16 aa      1.34520        -1.16667         2.12666    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67257968     iterations=    10 aa     0.286037         1.02554        -1.86205    
guidesymopt> BEST orientation guidesym value     -20.67257968     for aa      1.965091492        -1.118817542        0.3387025063     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4492958     RMS=    0.7027268604E-02
guidesymcheck> mean and sd:         0.4320691257        0.3999645643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.4714671339        2.4714671339       -3.3350761486
guidesymcheck> mean and sd:         0.4054770424        0.2881554800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3520791017        2.2824172172       -2.9238177362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36330 E=    -119.618905042539     steps=  101 RMS= 0.62197E-02 Markov E=    -120.449295801452     t=     2208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36331 E=    -120.408442122082     steps=   56 RMS= 0.64622E-02 Markov E=    -120.449295801452     t=     2208.8
guidesymopt> initial guidesym value for identity orientation=    -19.94359187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76570267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26442010     iterations=    13 aa      1.12622       -0.119941        0.941294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80677859     iterations=    13 aa     0.258389         2.28187         2.26012    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76570267     iterations=     9 aa      2.29279       -0.427146        0.692269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90766010     iterations=    14 aa     0.439741        0.587412       -0.670189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71249877     iterations=    17 aa    -0.668422        0.332369       -0.984607    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76570267     iterations=    25 aa     -1.00095        0.472769E-01     1.46565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90183656     iterations=     9 aa    -0.986761E-01   -0.444468       -0.594764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09793020     iterations=     7 aa     0.242345         2.32002        0.667915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26442010     iterations=    13 aa      1.18457        0.455518         1.76862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90766010     iterations=    15 aa     0.685344        0.393367        -1.44423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07357249     iterations=    27 aa     0.847709       -0.731055         2.67115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07357249     iterations=    20 aa    -0.796866       -0.278378        -1.23946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05882745     iterations=    11 aa    -0.882131        -1.91247        0.515103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07357249     iterations=    11 aa      2.49043        -1.39314        -1.18252    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76570267     iterations=    20 aa      1.66453        -1.49589        0.117107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05981857     iterations=    20 aa      1.21415         1.95106        0.471011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10224344     iterations=    25 aa     -2.01721         1.92437        -1.72348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95636773     iterations=    10 aa    -0.528446       -0.833538        -1.62789    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76570267     iterations=    13 aa      1.55923         2.67327         1.43423    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76570267     iterations=    13 aa     0.492267E-01    -2.34880       -0.745692    
guidesymopt> BEST orientation guidesym value     -20.76570267     for aa      1.664532035        -1.495887573        0.1171068240     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4084421     RMS=    0.6462236091E-02
guidesymcheck> mean and sd:         0.4169335894        0.3912485481 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3812053859        2.3812053859       -3.3180180800
guidesymcheck> mean and sd:         0.4015739928        0.2992944967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3425745000        2.3316527680       -2.9357037739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36332 E=    -120.153931787450     steps=   68 RMS= 0.40494E-02 Markov E=    -120.408442122082     t=     2208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36333 E=    -119.403663956456     steps=   71 RMS= 0.78690E-02 Markov E=    -120.408442122082     t=     2208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36334 E=    -119.780316044627     steps=   93 RMS= 0.76665E-02 Markov E=    -120.408442122082     t=     2209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36335 E=    -119.623836298169     steps=  110 RMS= 0.62419E-02 Markov E=    -120.408442122082     t=     2209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36336 E=    -119.261782999452     steps=  152 RMS= 0.66742E-02 Markov E=    -120.408442122082     t=     2209.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36337 E=    -120.378735826123     steps=   54 RMS= 0.55890E-02 Markov E=    -120.408442122082     t=     2209.2
guidesymopt> initial guidesym value for identity orientation=    -19.98632580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82516591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82516591     iterations=    14 aa    -0.476086        0.791134       -0.369244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94926110     iterations=    10 aa     0.498008         1.54985         1.37884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45643564     iterations=    21 aa     0.451078       -0.986820       -0.510936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23638298     iterations=    13 aa    -0.330263         1.21960         1.60786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11428099     iterations=    17 aa      1.79081        -1.13866        0.635497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76845829     iterations=    13 aa      2.40109        0.319306        0.672418E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82516591     iterations=    15 aa     0.285191        -2.29222       -0.659978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91305751     iterations=    11 aa     0.788889        -1.27586        -2.12782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95099754     iterations=    15 aa     0.852582        -2.37086        0.560514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86668280     iterations=    11 aa     -1.29248         1.19625        -1.19253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94926110     iterations=    12 aa     -1.20553         1.79433        -1.90406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09780089     iterations=    12 aa    -0.883753       -0.207958       -0.656233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04263121     iterations=    13 aa      1.29871         1.24223       -0.507988    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82516591     iterations=    11 aa     -2.44461        -1.63733        -1.43697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23638298     iterations=    18 aa     0.997242        0.554183       -0.745761    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82516591     iterations=    10 aa      1.35446        -1.76604       -0.947710E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23638298     iterations=     9 aa     -1.96397       -0.753547       -0.691835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91305751     iterations=     9 aa     0.669529        -1.42534        -2.30533    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82516591     iterations=    13 aa     -2.53244        -1.56198        -1.44388    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82516591     iterations=    12 aa      1.30470        -1.80468       -0.125792    
guidesymopt> BEST orientation guidesym value     -20.82516591     for aa      1.304695468        -1.804679033       -0.1257916490     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3787358     RMS=    0.5589008019E-02
guidesymcheck> mean and sd:         0.4101756027        0.3798588341 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3357735574        2.3357735574       -3.2968193667
guidesymcheck> mean and sd:         0.3912899502        0.3048687622 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3799914606        2.3650017992       -2.8414528164
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36338 E=    -120.164818681604     steps=   80 RMS= 0.59503E-02 Markov E=    -120.378735826123     t=     2209.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36339 E=    -120.404839550416     steps=   94 RMS= 0.64268E-02 Markov E=    -120.378735826123     t=     2209.3
guidesymopt> initial guidesym value for identity orientation=    -19.95696201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78045925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78045925     iterations=    17 aa    -0.694651        0.591275        0.258847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93450918     iterations=    16 aa     0.815924E-01    -2.44343        0.281761    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78045925     iterations=    10 aa     0.616606        -2.19290       -0.486750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00594259     iterations=    17 aa      3.25223        0.929176E-01   -0.131622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98927966     iterations=    13 aa      2.54889        -2.05398        0.326075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98927966     iterations=    12 aa     0.476132E-01    0.310389         2.32246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21041353     iterations=     7 aa     0.266479        -2.26487         1.06897    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78045925     iterations=    10 aa      2.01356         2.05724         1.40394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87814403     iterations=     7 aa     0.210251        0.327464        -2.15549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93450918     iterations=    10 aa    -0.331039E-01    0.728386        0.621103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44802881     iterations=     8 aa      1.18220        0.194424         1.38981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73878700     iterations=     9 aa     -1.69913       -0.748557        -2.33792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27025093     iterations=     5 aa      1.26925       -0.210215E-01    -1.63795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01759845     iterations=     7 aa    -0.720843         2.14575       -0.114835E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87343667     iterations=    22 aa     0.932115        -1.51904        -1.60377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74154642     iterations=    13 aa     -1.26807        -1.13570        -1.67153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27025093     iterations=    15 aa      1.26222        -2.03685         1.39281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87343667     iterations=    13 aa      1.50718       -0.323494       -0.371975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27293898     iterations=     9 aa    -0.198693        -1.03023        -1.84165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87814403     iterations=     9 aa     -2.35108        -1.94242       -0.480557    
guidesymopt> BEST orientation guidesym value     -20.78045925     for aa     0.6166060586        -2.192904150       -0.4867501879     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4048396     RMS=    0.6426807346E-02
guidesymcheck> mean and sd:         0.4075538519        0.3738076802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3081534826        2.3081534826       -3.3275811596
guidesymcheck> mean and sd:         0.3983061140        0.3086255851 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4539519804        2.5267979220       -2.8432173340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36340 E=    -119.668883353896     steps=  111 RMS= 0.61650E-02 Markov E=    -120.404839550416     t=     2209.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36341 E=    -119.763866385958     steps=  132 RMS= 0.76726E-02 Markov E=    -120.404839550416     t=     2209.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36342 E=    -120.397838665510     steps=   65 RMS= 0.56524E-02 Markov E=    -120.404839550416     t=     2209.5
guidesymopt> initial guidesym value for identity orientation=    -19.88955923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87830504    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72647950     iterations=     9 aa      1.29880        0.938967        0.977859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95003864     iterations=    12 aa     -1.09810         1.92047        -1.93930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21760411     iterations=    19 aa      1.06326         1.97423        0.277159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95003864     iterations=    19 aa     0.222166         1.69752         1.69558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98735589     iterations=    16 aa     0.167683        0.146249E-01     1.27196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03034713     iterations=    11 aa     -1.47434       -0.234644        -1.84406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90742395     iterations=     8 aa     -1.55684         1.55891        -1.25391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18968075     iterations=     8 aa     0.252384         1.11476        0.792011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33346873     iterations=     7 aa     -2.17518        0.304482        0.855589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03034713     iterations=    13 aa      1.45682       -0.820507         2.28616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78991356     iterations=    12 aa     -2.92084        -1.15587       -0.522880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91559209     iterations=    24 aa     0.937053       -0.258162       -0.125717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33346873     iterations=    15 aa     0.702311         2.21553        -1.16856    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87830504     iterations=    18 aa    -0.989562       -0.996238         2.90161    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87830504     iterations=    16 aa      2.43274        0.563112         1.05011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21760411     iterations=    12 aa      1.75289         1.38373       -0.168720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03034713     iterations=    19 aa    -0.255713        -1.22153        0.200821    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22986693     iterations=    11 aa    -0.718902        -2.20704        0.765860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72647950     iterations=    12 aa    -0.563519         1.96416        -1.86990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22986693     iterations=    10 aa    -0.926174        -2.09453        0.662965    
guidesymopt> BEST orientation guidesym value     -20.87830504     for aa    -0.9895621490       -0.9962384683         2.901609482     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3978387     RMS=    0.5652405508E-02
guidesymcheck> mean and sd:         0.3839731948        0.3055639695 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4495654832        1.4495654832       -2.8831019470
guidesymcheck> mean and sd:         0.3796005219        0.3079015120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3605974412        1.5097911521       -3.3612550393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36343 E=    -120.448234021067     steps=  197 RMS= 0.70188E-02 Markov E=    -120.397838665510     t=     2209.6
guidesymopt> initial guidesym value for identity orientation=    -19.61215593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52745926    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09011614     iterations=    12 aa    -0.198183       -0.929755         1.00158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65013788     iterations=    17 aa    -0.326736        0.695357         1.94937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19644592     iterations=    18 aa    -0.490631        -2.18075        0.601517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09011614     iterations=    25 aa     0.687687         2.17148        0.476436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63310464     iterations=    17 aa     -1.33759        -1.15880        0.495542    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52745926     iterations=    10 aa    -0.305651        -2.36328       -0.991569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06115344     iterations=    11 aa      1.05463        0.641702         2.09009    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52745926     iterations=    12 aa    -0.560766E-02     1.05987        -1.45348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69910471     iterations=    12 aa    -0.976503E-02    0.301346         2.71451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.37660081     iterations=    12 aa    -0.887790       -0.541411         1.10125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01435718     iterations=    16 aa     0.721962       -0.695446        0.216109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19644592     iterations=    13 aa      1.13679       -0.429178        -2.12399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63993989     iterations=     8 aa    -0.338267        0.288708        0.807349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63310464     iterations=    12 aa     -1.18697        -1.34637        0.688581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63310464     iterations=    11 aa     -1.71769       -0.339164       -0.262528    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52745926     iterations=    12 aa     -1.02844       -0.974924         2.72318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55044901     iterations=    10 aa    -0.193010         1.84612        -2.00497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06115344     iterations=    18 aa     -2.11504        -1.27385         1.22541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99044881     iterations=     9 aa      1.13058        -1.62139       -0.143456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19644592     iterations=    12 aa      1.11925       -0.199042        -1.80080    
guidesymopt> BEST orientation guidesym value     -20.52745926     for aa    -0.5607663320E-02     1.059867287        -1.453480350     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4482340     RMS=    0.7018835524E-02
guidesymcheck> mean and sd:         0.4085790258        0.3200684660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4193706191        0.3271706373 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36344 E=    -119.814545838460     steps=  101 RMS= 0.54257E-02 Markov E=    -120.448234021067     t=     2209.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36345 E=    -120.130081950205     steps=  106 RMS= 0.64176E-02 Markov E=    -120.448234021067     t=     2209.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36346 E=    -119.584458003763     steps=  106 RMS= 0.73479E-02 Markov E=    -120.448234021067     t=     2209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36347 E=    -120.627473791349     steps=  128 RMS= 0.75742E-02 Markov E=    -120.448234021067     t=     2209.9
guidesymopt> initial guidesym value for identity orientation=    -19.86694625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79490830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64028501     iterations=     8 aa    -0.109704       -0.464833       -0.603260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42215214     iterations=    13 aa      1.12914       -0.134767        -1.69410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42215214     iterations=    12 aa      1.14817       -0.271941        -1.89403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86272721     iterations=    25 aa     0.606771        -1.29896        0.594867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42215214     iterations=    11 aa    -0.498343         1.12966         2.10724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32859198     iterations=    10 aa    -0.478689       -0.760579        0.339985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88617379     iterations=     9 aa     0.435953E-01    0.740492E-02    0.503570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28019535     iterations=    15 aa     -1.31347         1.71224       -0.333101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42215214     iterations=     8 aa     -1.91710        -1.02832       -0.372643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42215214     iterations=    13 aa      2.19236        -1.78436         1.52165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69696733     iterations=    16 aa      2.17376        0.353118         2.14097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42215214     iterations=     8 aa    -0.980344E-01    -2.26702        0.800417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28019535     iterations=     7 aa    -0.726937        -1.23346        -2.60144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42215214     iterations=    14 aa    -0.436405        -2.17992        0.635248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28019535     iterations=    16 aa     -1.41524         1.61932       -0.259123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79590091     iterations=    10 aa    -0.366364        -2.48267        0.368303    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79490830     iterations=    18 aa    -0.510473        0.830331       -0.450445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32859198     iterations=    16 aa      2.40303       -0.943564        -1.15379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32859198     iterations=    17 aa      1.96568         1.13167       -0.325799    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79490830     iterations=     9 aa     -1.00858        0.171920         1.11182    
guidesymopt> BEST orientation guidesym value     -20.79490830     for aa    -0.5104734489        0.8303309111       -0.4504447512     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6274738     RMS=    0.7574151257E-02
guidesymcheck> mean and sd:         0.4035832309        0.3390267551 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4457944332        1.4457944332       -3.8263409519
guidesymcheck> mean and sd:         0.4147912476        0.3363133914 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36348 E=    -118.696173977229     steps=  172 RMS= 0.78769E-02 Markov E=    -120.627473791349     t=     2210.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36349 E=    -120.629195390076     steps=   84 RMS= 0.61094E-02 Markov E=    -120.627473791349     t=     2210.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36350 E=    -119.913962609558     steps=  100 RMS= 0.68285E-02 Markov E=    -120.629195390076     t=     2210.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36351 E=    -119.466669384907     steps=  166 RMS= 0.66971E-02 Markov E=    -120.629195390076     t=     2210.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36352 E=    -119.657830943902     steps=   72 RMS= 0.65331E-02 Markov E=    -120.629195390076     t=     2210.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36353 E=    -119.026516026401     steps=  117 RMS= 0.69108E-02 Markov E=    -120.629195390076     t=     2210.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36354 E=    -119.669964916854     steps=  117 RMS= 0.77759E-02 Markov E=    -120.629195390076     t=     2210.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36355 E=    -120.483302849657     steps=   92 RMS= 0.79187E-02 Markov E=    -120.629195390076     t=     2210.5
guidesymopt> initial guidesym value for identity orientation=    -19.83460240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75689483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67826226     iterations=    13 aa    -0.543036        -1.59574       -0.875762    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54801764     iterations=    12 aa    -0.464440        -1.43594         2.38156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84734233     iterations=    12 aa     -1.06673        0.378371        -1.52835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17888712     iterations=    15 aa    -0.699522         1.09292         2.38301    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24925799     iterations=    16 aa     -1.78253         1.17701        0.339201    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75689483     iterations=     9 aa      1.70791        -1.33536        0.128095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17888712     iterations=    15 aa    -0.908376         1.05306         2.61787    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75689483     iterations=    10 aa     -1.03934        -1.02389         2.74669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66553960     iterations=    10 aa      1.72574        0.693286        -1.84280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66090318     iterations=    14 aa     -2.82768       -0.354870        -1.28317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17888712     iterations=    13 aa    -0.200389        -2.26358        0.746320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85267628     iterations=    10 aa      2.38795        -1.10658         1.95645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24925799     iterations=    18 aa     -2.04558        0.751253        0.606563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17888712     iterations=    11 aa     -1.54763        -1.52023       -0.407874E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81094113     iterations=     7 aa    -0.972086         1.66924         1.24816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20793847     iterations=    15 aa      1.85522        -2.18838        -1.47148    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75689483     iterations=    10 aa     -1.02733        -1.06560         2.78696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68293781     iterations=    12 aa      1.70422        0.796888        0.910139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20793847     iterations=    13 aa     0.248864        -1.08945         1.82797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66553960     iterations=     8 aa      1.49975        -1.05800         1.39604    
guidesymopt> BEST orientation guidesym value     -20.75689483     for aa      1.707914094        -1.335357989        0.1280950560     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4833028     RMS=    0.7918698861E-02
guidesymcheck> mean and sd:         0.4258619679        0.3510526913 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6279727733        1.6279727733       -3.6590272469
guidesymcheck> mean and sd:         0.4163334339        0.3562312821 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.5041135190        1.5462119231       -3.3234334900
      47        1.6279727733        2.2487032355       -3.1727506666
guidesymcheck> suggest replacing atom       47 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36356 E=     -119.7491502785 steps=   82 RMS= 0.77284E-02                               t=     2210.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36357 E=     -120.0687529181 steps=  107 RMS= 0.79669E-02                               t=     2210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36358 E=    -119.770126641151     steps=  146 RMS= 0.72226E-02 Markov E=    -120.483302849657     t=     2210.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36359 E=    -120.768697850531     steps=   88 RMS= 0.54056E-02 Markov E=    -120.483302849657     t=     2210.8
guidesymopt> initial guidesym value for identity orientation=    -19.74686557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78420728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64647619     iterations=     6 aa     -1.23462       -0.524394        -1.71735    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78420728     iterations=    12 aa     0.651453         1.11773        -2.36565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64647619     iterations=     9 aa     -1.19110       -0.574012        -1.63772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77049546     iterations=    14 aa      2.07227         2.43799       -0.958508E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87222293     iterations=    10 aa     -2.90838       -0.263719       -0.525586E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29301379     iterations=    16 aa      2.04002        -1.90819         1.47745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79429734     iterations=    12 aa    -0.568722         1.66256        0.321932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21610907     iterations=    13 aa      1.11855         1.19651         2.85197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21610907     iterations=     9 aa     -2.24757        -1.14792         1.39492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74502074     iterations=    11 aa     0.178664        -1.27456        0.814320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.44853940     iterations=     9 aa     -1.74911       -0.248291        0.599997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15218500     iterations=     9 aa    -0.806388       -0.542705       -0.346166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21610907     iterations=    17 aa     -2.10046        0.573486        0.672435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87222293     iterations=    11 aa     0.212254        0.712791E-01    0.144660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29301379     iterations=     8 aa     -2.34646        0.251706       -0.982521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53141461     iterations=     8 aa     -1.70501       -0.946255        -1.50193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83752113     iterations=    10 aa      2.15113        0.593848       -0.206911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29301379     iterations=    17 aa     0.947611        0.336682       -0.839981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77007365     iterations=    13 aa     -1.97615        -1.52253       -0.284566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87222293     iterations=     8 aa     0.152663        0.183869         1.24750    
guidesymopt> BEST orientation guidesym value     -20.78420728     for aa     0.6514534665         1.117727783        -2.365648599     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7686979     RMS=    0.5405567331E-02
guidesymcheck> mean and sd:         0.4298363502        0.3828879584 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4139372721        0.3466910571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5836455470        1.6002743496       -3.6504372752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36360 E=    -119.365926843999     steps=   95 RMS= 0.53916E-02 Markov E=    -120.768697850531     t=     2210.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36361 E=    -118.881075228997     steps=  119 RMS= 0.68976E-02 Markov E=    -120.768697850531     t=     2210.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36362 E=    -119.837683698084     steps=  111 RMS= 0.79218E-02 Markov E=    -120.768697850531     t=     2211.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36363 E=    -119.491631063319     steps=   98 RMS= 0.47790E-02 Markov E=    -120.768697850531     t=     2211.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36364 E=    -120.769179842235     steps=   54 RMS= 0.77643E-02 Markov E=    -120.768697850531     t=     2211.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36365 E=    -120.631125312192     steps=   87 RMS= 0.73211E-02 Markov E=    -120.769179842235     t=     2211.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36366 E=    -120.278528873904     steps=  206 RMS= 0.68957E-02 Markov E=    -120.769179842235     t=     2211.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36367 E=    -120.768830796435     steps=   69 RMS= 0.69265E-02 Markov E=    -120.769179842235     t=     2211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36368 E=    -120.502915784078     steps=   81 RMS= 0.66730E-02 Markov E=    -120.768830796435     t=     2211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36369 E=    -120.289983307304     steps=   69 RMS= 0.79474E-02 Markov E=    -120.768830796435     t=     2211.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36370 E=    -120.639404436508     steps=   69 RMS= 0.70570E-02 Markov E=    -120.768830796435     t=     2211.4
guidesymopt> initial guidesym value for identity orientation=    -19.82307838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54392614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92096638     iterations=     9 aa      2.91450       -0.748659       -0.418978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54392614     iterations=    11 aa     0.523936         1.02094        -2.43141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92725901     iterations=     9 aa    -0.573106        0.623583         2.23798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92096638     iterations=    12 aa    -0.204364       -0.214669       -0.298320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85412406     iterations=    10 aa      2.20586         1.42931        -1.15543    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55431795     iterations=    13 aa     -1.36172        -1.79480        0.207592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03602956     iterations=    10 aa     0.112138       -0.659560        -1.10046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74373019     iterations=    14 aa      1.69258        -1.07338         1.04676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28545746     iterations=    16 aa      1.73734         1.93322        -1.46486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92725901     iterations=     6 aa     -2.36383        -1.02652       -0.600457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28545746     iterations=    10 aa     -1.53025         1.45013        0.160166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76098348     iterations=    11 aa      1.78997         1.90177        0.550892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11059824     iterations=    22 aa    -0.560290E-01     2.33241        0.989239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85412406     iterations=     7 aa    -0.343056         2.24876       -0.102846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74373019     iterations=     6 aa     -1.11183        0.817343         1.20427    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55431795     iterations=    18 aa      2.45140        -1.75593         1.41585    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55431795     iterations=    11 aa     0.396898        -2.44291         1.00385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97930809     iterations=    19 aa     -1.16106       -0.963465       -0.921981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28545746     iterations=     9 aa     0.236999         2.23602       -0.906751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81842349     iterations=    15 aa    -0.768357        -1.80918         1.50046    
guidesymopt> BEST orientation guidesym value     -20.55431795     for aa     0.3968981787        -2.442914586         1.003853312     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6394044     RMS=    0.7056992182E-02
guidesymcheck> mean and sd:         0.4505285441        0.3323457283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7396370177        1.7396370177       -3.3179786164
guidesymcheck> mean and sd:         0.4583791248        0.3248478797 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36371 E=    -119.940871066247     steps=  186 RMS= 0.68667E-02 Markov E=    -120.639404436508     t=     2211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36372 E=    -120.607245205793     steps=   69 RMS= 0.74672E-02 Markov E=    -120.639404436508     t=     2211.6
guidesymopt> initial guidesym value for identity orientation=    -19.74271070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87052841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67540065     iterations=     9 aa      1.46493        0.788893        -2.08120    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.09186184     iterations=    13 aa    -0.175486         2.37188        -1.13229    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38850081     iterations=     9 aa    -0.492644E-02    -2.42880       -0.834919    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82895753     iterations=    17 aa     0.892660         1.29139         1.32557    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66163835     iterations=    10 aa      1.00946       -0.131263        -1.64376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89415257     iterations=    16 aa     0.432615        -1.33091        0.966894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84078342     iterations=     6 aa    -0.546536         1.61861        0.185329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38850081     iterations=    11 aa      1.13297        -1.99543       -0.330753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09186184     iterations=     9 aa     0.779353       -0.663777       -0.431433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17900268     iterations=    10 aa     -1.12761        0.365065        -1.90525    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66163835     iterations=    12 aa      2.61687        -1.58250         1.41819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38850081     iterations=    11 aa    -0.981174       -0.550735         2.30112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09186184     iterations=    14 aa    -0.673092         2.17536       -0.909779    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66163835     iterations=    13 aa    -0.410934         1.05040         2.17265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91585095     iterations=     8 aa     -1.90214       -0.775755        0.233708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38850081     iterations=    10 aa      1.89394        -1.26508        0.157565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03717980     iterations=    23 aa     0.680711         2.21013        -2.58414    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66163835     iterations=    12 aa    -0.163495E-01     1.00037         1.53204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29187868     iterations=     9 aa      1.94356         1.85729        -1.50395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62035543     iterations=    10 aa      1.58852       -0.654566E-01     1.36341    
guidesymopt> BEST orientation guidesym value     -20.66163835     for aa    -0.1634953433E-01     1.000367006         1.532044139     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6072452     RMS=    0.7467173098E-02
guidesymcheck> mean and sd:         0.4415036329        0.3204815570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4589233964        0.3487803877 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36373 E=    -120.172049013452     steps=   74 RMS= 0.54714E-02 Markov E=    -120.607245205793     t=     2211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36374 E=    -119.228569104973     steps=   97 RMS= 0.76423E-02 Markov E=    -120.607245205793     t=     2211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36375 E=    -118.997189187968     steps=  134 RMS= 0.73058E-02 Markov E=    -120.607245205793     t=     2211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36376 E=    -120.163457139632     steps=   84 RMS= 0.69097E-02 Markov E=    -120.607245205793     t=     2211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36377 E=    -120.769237624050     steps=  120 RMS= 0.42905E-02 Markov E=    -120.607245205793     t=     2211.9
guidesymopt> initial guidesym value for identity orientation=    -19.80384250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58671764    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70025455     iterations=    11 aa      1.59445        -1.55681       -0.207652E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93355646     iterations=     9 aa     0.811550        -2.29016        0.584020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23927706     iterations=    12 aa     0.937427       -0.262838        0.676683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39518165     iterations=    10 aa      2.42202        -1.13832        -1.40827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35244119     iterations=    10 aa    -0.694522       -0.665732       -0.671075E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10205825     iterations=     8 aa     0.664783       -0.607994E-01     1.17277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58671764     iterations=    12 aa    -0.393777        -2.28047        0.648947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81361679     iterations=     6 aa     -1.51199       -0.655360       -0.126258E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90342624     iterations=     9 aa     -1.24541        -1.30729       -0.309977    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70025455     iterations=    14 aa    -0.240039        0.929926        -1.04461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94619136     iterations=    17 aa      1.10516       -0.636621E-01   -0.472984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01177908     iterations=    12 aa     -1.27449        0.779079       -0.726365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58671764     iterations=    11 aa    -0.557875         3.35825        -1.35173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90520083     iterations=    12 aa     -1.42070       -0.191897        -1.12682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76001813     iterations=    10 aa     -1.00333        -1.68845       -0.966329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08156058     iterations=     8 aa      1.03975       -0.260256         1.98089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96931939     iterations=    11 aa      1.03863         1.19710       -0.552515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39518165     iterations=     8 aa    -0.822380E-01    -1.00841        0.886956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91585281     iterations=    11 aa    -0.564471E-01   -0.337671        -2.86035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94903446     iterations=    11 aa      1.00846       -0.966860         1.67610    
guidesymopt> BEST orientation guidesym value     -20.70025455     for aa      1.594448972        -1.556808074       -0.2076521005E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7692376     RMS=    0.4290517613E-02
guidesymcheck> mean and sd:         0.4504212586        0.3165687615 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583748997        0.3438512138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.5306242303        2.5605629986       -3.6541878013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36378 E=    -120.092332690547     steps=   74 RMS= 0.77773E-02 Markov E=    -120.769237624050     t=     2212.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36379 E=    -120.824123773287     steps=  194 RMS= 0.75947E-02 Markov E=    -120.769237624050     t=     2212.1
guidesymopt> initial guidesym value for identity orientation=    -19.94522721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69258510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29694318     iterations=    10 aa     0.363036E-01    -1.03263         1.45524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16827714     iterations=    11 aa     0.265149        -1.03004       -0.933224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84059915     iterations=    10 aa    -0.877861        -2.37152       -0.351679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96232864     iterations=     8 aa    -0.699272         2.45883       -0.448568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88366984     iterations=     9 aa     0.979022        -1.24116         1.61353    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29694318     iterations=    10 aa    -0.240614       -0.943590        0.935255    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29694318     iterations=    13 aa     0.325447        -1.06955         1.92203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29694318     iterations=    14 aa    -0.930333       -0.290648       -0.945650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98742604     iterations=     7 aa    -0.117294         3.09521       -0.367992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95232323     iterations=     9 aa      1.95282         2.45599        0.400574E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88028367     iterations=    10 aa     -1.75688         1.34841         1.34652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95232323     iterations=    19 aa    -0.268205E-01   -0.171302E-01     2.19979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85590432     iterations=    12 aa    -0.130513       -0.572643        0.201626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29694318     iterations=    11 aa     0.521002        -1.06724         2.20067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13970443     iterations=    14 aa    -0.272520        -2.24700        0.694356    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69258510     iterations=     8 aa     -1.05141       -0.551899E-01     1.50869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70788584     iterations=     9 aa      1.39788       -0.274918       -0.544247    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69258510     iterations=    18 aa     -1.06202       -0.734206         2.47661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13970443     iterations=    15 aa      1.13710       -0.429411        -2.14628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16827714     iterations=     9 aa     0.805339       -0.632328        0.254603    
guidesymopt> BEST orientation guidesym value     -20.69258510     for aa    -0.9015494008        0.3546611635        0.7291860905     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8241238     RMS=    0.7594651493E-02
guidesymcheck> mean and sd:         0.4423127710        0.3800253867 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4454770319        0.3796083572 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36380 E=    -120.412439152747     steps=  110 RMS= 0.53709E-02 Markov E=    -120.824123773287     t=     2212.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36381 E=    -119.130382995810     steps=  150 RMS= 0.59834E-02 Markov E=    -120.824123773287     t=     2212.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36382 E=    -119.690526862312     steps=   92 RMS= 0.55031E-02 Markov E=    -120.824123773287     t=     2212.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36383 E=    -120.562616819376     steps=   68 RMS= 0.70583E-02 Markov E=    -120.824123773287     t=     2212.4
guidesymopt> initial guidesym value for identity orientation=    -20.14830359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05272991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52060582     iterations=    25 aa     -1.43744         2.73929        -1.53766    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54745604     iterations=    11 aa    -0.939296         1.93113       -0.329682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15019424     iterations=    14 aa     0.599170         1.80303        0.749762    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05272991     iterations=    12 aa    -0.892742        0.394218        0.605071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15019424     iterations=    12 aa     0.682542         1.76035        0.683203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41131052     iterations=    12 aa     -1.12081        0.258594        -1.98560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03761188     iterations=    11 aa     0.915617        -1.64630        -1.29590    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03305197     iterations=    10 aa     0.109991       -0.891676       -0.626485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06500422     iterations=    12 aa     0.614063        -1.17242         1.11493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05272991     iterations=    11 aa      2.33898        0.583025         1.04765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52060582     iterations=    15 aa      1.11898       -0.182421        -1.79205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41131052     iterations=    14 aa      2.40426       -0.348203        -1.05542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54745604     iterations=    24 aa    -0.334178         2.18203       -0.671895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52060582     iterations=    19 aa    -0.344457        -2.22503        0.663827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95628583     iterations=    12 aa     0.498461        0.619485       -0.770938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54745604     iterations=    13 aa     0.769685       -0.661166        0.233165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92408985     iterations=     7 aa    -0.250151         1.46931       -0.125673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17489987     iterations=     9 aa     0.158125E-01    0.401852E-01    -2.10276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41131052     iterations=    14 aa      2.36620        -1.02192        -1.26538    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05272991     iterations=     9 aa     0.474624E-01    -2.33162       -0.875650    
guidesymopt> BEST orientation guidesym value     -21.05272991     for aa     0.4746235678E-01    -2.331615078       -0.8756504176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5626168     RMS=    0.7058296091E-02
guidesymcheck> mean and sd:         0.4304004849        0.3708521390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7250686574        1.7250686574       -3.8015542143
guidesymcheck> mean and sd:         0.4224902590        0.3676039374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36384 E=    -120.840940963450     steps=  129 RMS= 0.73911E-02 Markov E=    -120.562616819376     t=     2212.5
guidesymopt> initial guidesym value for identity orientation=    -19.87718592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59308061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93404789     iterations=     9 aa      1.64178        -2.00124        0.389532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11439899     iterations=     6 aa     -2.01290        0.481025         2.12684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26579067     iterations=     7 aa      1.17063         1.50905        -1.10002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19194303     iterations=     9 aa      1.70449        -1.97903        0.873328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92504669     iterations=     8 aa     0.128881        0.253119         1.91463    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60308737     iterations=    10 aa    -0.396159        0.936798       -0.826214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29657479     iterations=     9 aa      2.04156        0.396971       -0.666261    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60527372     iterations=    25 aa     -2.36769        0.885118E-01   -0.895935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57716847     iterations=    10 aa    -0.931762       -0.514537         2.36790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23613298     iterations=     9 aa     -2.80675        -1.65169        0.296103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11611289     iterations=    15 aa     -1.99288        0.925600       -0.190921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06189720     iterations=    22 aa    -0.585302E-01    -1.40011        0.461942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26579067     iterations=    10 aa     0.300580E-02    -1.37697       -0.194452    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60308737     iterations=    14 aa    -0.309500        0.985055        -1.00023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29657479     iterations=    11 aa    -0.170544        -1.20566         1.25082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26579067     iterations=    15 aa     0.718078         1.68308       -0.748131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93754135     iterations=    15 aa     0.138963        0.152506        -2.24415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93714004     iterations=     6 aa      2.96242        0.223999        0.809314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78410407     iterations=     5 aa      1.29285         1.40807         2.11833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29657479     iterations=    20 aa     0.653320        -1.32455         2.25422    
guidesymopt> BEST orientation guidesym value     -20.60527372     for aa     -2.367694970        0.8851175855E-01   -0.8959345574     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8409410     RMS=    0.7391078320E-02
guidesymcheck> mean and sd:         0.4720667899        0.3641654005 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.6183334539        1.6183334539       -3.5884490331
      53        1.6960138114        1.6960138114       -3.2275299111
guidesymcheck> suggest replacing atom       53 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36385 E=     -120.0477545618 steps=   62 RMS= 0.60726E-02                               t=     2212.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36386 E=     -120.1670209174 steps=   57 RMS= 0.61278E-02                               t=     2212.6
guidesymcheck> mean and sd:         0.4554892837        0.3367750945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5093870792        2.0692061455       -3.1204103743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36387 E=    -118.911236445622     steps=  112 RMS= 0.76282E-02 Markov E=    -120.840940963450     t=     2212.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36388 E=    -119.716780842557     steps=   71 RMS= 0.76484E-02 Markov E=    -120.840940963450     t=     2212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36389 E=    -120.474503791972     steps=   89 RMS= 0.70086E-02 Markov E=    -120.840940963450     t=     2212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36390 E=    -120.911462977462     steps=   64 RMS= 0.56099E-02 Markov E=    -120.840940963450     t=     2212.8
guidesymopt> initial guidesym value for identity orientation=    -19.86494024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70214963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56227234     iterations=     9 aa     0.734836        0.586550       -0.213919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11886765     iterations=    12 aa      1.21416        -2.19948        0.700974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00324380     iterations=    11 aa     -2.29148        -1.67227         2.04501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94965392     iterations=    10 aa     0.647120        -1.61600        0.284322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56227234     iterations=    21 aa      1.08592       -0.333922        -1.98474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94909484     iterations=    16 aa     -1.23959       -0.775484        -1.40863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82528813     iterations=     9 aa    -0.597106        0.409639         1.30051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94965392     iterations=     9 aa     0.649397        -1.61521        0.286348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56227234     iterations=    10 aa    -0.961789        -2.01040        0.371755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56227234     iterations=    13 aa     0.540725        0.772019        0.315653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99848628     iterations=    11 aa     -1.01282        -1.02826         1.32044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35377574     iterations=     7 aa      1.82781        0.815469       -0.431862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12896213     iterations=    10 aa    -0.870922        -1.53730         1.49156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75770974     iterations=    10 aa     0.458422       -0.435835        -1.33396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76945554     iterations=     7 aa      1.87082         1.00444        -2.27982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35377574     iterations=     9 aa      2.14046       -0.226601        -1.07415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18855239     iterations=     7 aa    -0.999559         2.05127        0.182295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17204052     iterations=     9 aa     0.342838        -1.02889        -1.80604    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74601977     iterations=    12 aa     0.882415       -0.586880        0.417858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56227234     iterations=    10 aa      1.02201       -0.947254        -2.74757    
guidesymopt> BEST orientation guidesym value     -20.74601977     for aa     0.8824147937       -0.5868795346        0.4178575556     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9114630     RMS=    0.5609907775E-02
guidesymcheck> mean and sd:         0.4380694331        0.3956043776 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6807514602        1.6807514602       -3.6390610080
guidesymcheck> mean and sd:         0.3945285907        0.3100868137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36391 E=    -120.823531174836     steps=  120 RMS= 0.75503E-02 Markov E=    -120.911462977462     t=     2212.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36392 E=    -119.515065265063     steps=   74 RMS= 0.66883E-02 Markov E=    -120.911462977462     t=     2212.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36393 E=    -119.524256229903     steps=  168 RMS= 0.71574E-02 Markov E=    -120.911462977462     t=     2213.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36394 E=    -119.737033865389     steps=   61 RMS= 0.72443E-02 Markov E=    -120.911462977462     t=     2213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36395 E=    -120.909257383121     steps=   60 RMS= 0.71981E-02 Markov E=    -120.911462977462     t=     2213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36396 E=    -119.225237052041     steps=   90 RMS= 0.78202E-02 Markov E=    -120.909257383121     t=     2213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36397 E=    -119.998502348314     steps=   95 RMS= 0.66723E-02 Markov E=    -120.909257383121     t=     2213.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36398 E=    -119.984300824476     steps=  102 RMS= 0.64282E-02 Markov E=    -120.909257383121     t=     2213.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36399 E=    -120.832515492498     steps=  113 RMS= 0.79157E-02 Markov E=    -120.909257383121     t=     2213.3
guidesymopt> initial guidesym value for identity orientation=    -19.86669117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69012844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31708082     iterations=    24 aa    -0.378430        -1.00400        0.909076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27332848     iterations=    10 aa     0.169015       -0.141034         1.89056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81066660     iterations=    12 aa     0.309302        0.893938E-01   -0.184293    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69012844     iterations=    15 aa     0.973195        -2.01044       -0.453918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23296923     iterations=    13 aa    -0.719767       -0.771285        -1.98629    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87659920     iterations=    13 aa     0.405061        0.570189        -1.31912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36562245     iterations=    12 aa      1.50688        -2.41554        -1.81097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87659920     iterations=     7 aa     -1.29129        -2.21459       -0.482479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87659920     iterations=    13 aa      2.18159        -1.50907        0.696179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95641484     iterations=    14 aa     0.633595        -1.63454        -2.19558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99282224     iterations=     8 aa     -1.40857        -1.59359         1.15898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07608927     iterations=    15 aa      1.68184         1.22282        -1.45883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59744339     iterations=    14 aa     0.164296E-01    -2.35720        0.844979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27332848     iterations=     7 aa      3.10560       -0.482981       -0.296364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36562245     iterations=    14 aa     0.326456        -1.32530         1.80845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59744339     iterations=    13 aa     0.236622        -2.38202        0.931550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27332848     iterations=    10 aa    -0.139386       -0.148883        -1.35447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94915387     iterations=    18 aa      1.92247        0.424005        -2.36854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95067260     iterations=     8 aa     0.489035        -2.83645       -0.257963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94915387     iterations=     7 aa      2.28796        0.875000E-01     1.88328    
guidesymopt> BEST orientation guidesym value     -20.69012844     for aa     0.9731948768        -2.010437122       -0.4539175143     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8325155     RMS=    0.7915696519E-02
guidesymcheck> mean and sd:         0.4293831638        0.2955334046 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4264781061        0.3143766714 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5479252477        1.7830927717       -3.5517458873
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36400 E=    -120.053791348673     steps=   88 RMS= 0.65166E-02 Markov E=    -120.832515492498     t=     2213.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36401 E=    -119.170753995527     steps=  128 RMS= 0.68654E-02 Markov E=    -120.832515492498     t=     2213.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36402 E=    -119.560907631544     steps=  124 RMS= 0.43599E-02 Markov E=    -120.832515492498     t=     2213.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36403 E=    -120.762683353885     steps=   88 RMS= 0.64153E-02 Markov E=    -120.832515492498     t=     2213.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36404 E=    -120.438641352853     steps=   94 RMS= 0.79012E-02 Markov E=    -120.832515492498     t=     2213.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36405 E=    -119.097819347462     steps=   86 RMS= 0.67443E-02 Markov E=    -120.832515492498     t=     2213.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36406 E=    -120.290591963050     steps=  162 RMS= 0.74738E-02 Markov E=    -120.832515492498     t=     2213.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36407 E=    -120.859984455088     steps=   93 RMS= 0.56231E-02 Markov E=    -120.832515492498     t=     2213.9
guidesymopt> initial guidesym value for identity orientation=    -19.76295758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14315543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87391824     iterations=    12 aa    -0.460056        0.835495       -0.677014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05873164     iterations=    26 aa     0.308233        -2.34844        0.628099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39310653     iterations=     9 aa     -2.31459       -0.127133       -0.809947    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87391824     iterations=    11 aa    -0.707565        0.609560       -0.178345E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87391824     iterations=    11 aa      2.33463        0.125191        0.807791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89635829     iterations=     7 aa     0.926492        -2.02806         2.10764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87391824     iterations=     8 aa      1.32003        -1.78466       -0.257796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97278903     iterations=     8 aa      1.28666         2.03673       -0.859194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14315543     iterations=    15 aa     0.694690        -1.25563         2.11250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14666320     iterations=    15 aa      1.23795         1.16059         1.01234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44697068     iterations=    13 aa    -0.190600        -1.21290        -1.67056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78827013     iterations=    12 aa      1.33483        -1.76459         2.11507    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87391824     iterations=    19 aa    -0.524706        0.786620       -0.520198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20657219     iterations=    14 aa     -1.21056        -3.07537        0.148199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03081320     iterations=    15 aa    -0.516032         2.68918       -0.351036    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87391824     iterations=     9 aa     -1.20481        -2.34626        -1.29554    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87391824     iterations=    18 aa     -1.04682       -0.273372         1.75427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39310653     iterations=    11 aa    -0.497303         1.09297         2.17085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44697068     iterations=     9 aa     -1.39820         1.52951       -0.504159E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39310653     iterations=    18 aa     0.664403        -2.35436         1.08987    
guidesymopt> BEST orientation guidesym value     -20.87391824     for aa    -0.5247059508        0.7866197421       -0.5201984795     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8599845     RMS=    0.5623096573E-02
guidesymcheck> mean and sd:         0.4412851748        0.3806964802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6153839893        1.6153839893       -3.8505142046
guidesymcheck> mean and sd:         0.4773803734        0.4620110613 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.7383110773        3.5113615623       -3.6361071143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36408 E=    -120.471953373581     steps=   74 RMS= 0.57275E-02 Markov E=    -120.859984455088     t=     2213.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36409 E=    -119.392613524035     steps=  146 RMS= 0.70473E-02 Markov E=    -120.859984455088     t=     2214.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36410 E=    -120.969044809076     steps=  118 RMS= 0.55359E-02 Markov E=    -120.859984455088     t=     2214.1
guidesymopt> initial guidesym value for identity orientation=    -19.68775422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06164817    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96590480     iterations=    15 aa     -2.61157        -1.29887        0.662764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81900294     iterations=     8 aa     -1.40062        -1.28735        -2.20071    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71617094     iterations=    18 aa     0.857523         1.11208        -2.72637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91998080     iterations=    10 aa      1.19466        0.615283       -0.883404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89970069     iterations=    14 aa     -1.19351        -2.30724         1.82550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18726056     iterations=    11 aa     -1.88950        0.842790         1.60267    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71617094     iterations=    10 aa      2.19126       -0.482400        0.535510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97903855     iterations=     6 aa     0.718154       -0.593064         1.14426    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71617094     iterations=    12 aa      1.58354        -1.51563       -0.727669E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91278102     iterations=     8 aa      1.84151       -0.388429        0.750425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12013184     iterations=    14 aa     -1.53120       -0.548924        0.374957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37971757     iterations=    12 aa      2.01861         1.85189        -1.62102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87737495     iterations=     8 aa     -1.11161         1.90667        -1.24144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97903855     iterations=    19 aa    -0.778121         2.12835        0.891556E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37971757     iterations=    12 aa     0.147803        -1.13295        -1.17266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96590480     iterations=    10 aa     0.324837       -0.341330       -0.566394E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03678618     iterations=     9 aa     0.418711        -1.05921         2.04777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96590480     iterations=     9 aa    -0.873018         2.56028       -0.288752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37971757     iterations=    13 aa     0.779711       -0.732132        0.610176E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37971757     iterations=    10 aa     -1.65574         1.25347        0.171300    
guidesymopt> BEST orientation guidesym value     -20.71617094     for aa      2.191262450       -0.4824004846        0.5355104403     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9690448     RMS=    0.5535899843E-02
guidesymcheck> mean and sd:         0.4801569437        0.4625646566 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.7775718715        2.7775718715       -3.4920798477
guidesymcheck> mean and sd:         0.4419569036        0.3763927613 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8527031981        3.7054063962       -3.7479797530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36411 E=    -121.143289800147     steps=   93 RMS= 0.73822E-02 Markov E=    -120.969044809076     t=     2214.2
guidesymopt> initial guidesym value for identity orientation=    -19.76154532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90685128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37625834     iterations=    14 aa     -2.20650       -0.493487       -0.662771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16974251     iterations=     8 aa    -0.126424       -0.150030        -1.33905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16974251     iterations=     9 aa    -0.395165E-01   -0.178576       -0.377058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11139739     iterations=    17 aa     -2.24461       -0.101679        0.400230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37625834     iterations=    24 aa     0.277396        0.956684        0.867980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37625834     iterations=    14 aa    -0.630045         1.08714         2.30661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37625834     iterations=    12 aa      1.10457       -0.762419        -2.54327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07497550     iterations=     8 aa    -0.722370       -0.511110        -1.31586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27891052     iterations=    12 aa     -1.20981         2.06783         1.43664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37625834     iterations=    17 aa     -1.16446        -1.85256        0.219076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27891052     iterations=    15 aa     -1.25866       -0.267260E-01    -1.47603    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90685128     iterations=    14 aa     0.401152        -2.28122       -0.768505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11139739     iterations=     7 aa     0.618939       -0.749019        -1.03562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37625834     iterations=    19 aa    -0.410897         1.09994         2.01733    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90685128     iterations=     8 aa      2.16514         1.39667         1.24684    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37625834     iterations=    16 aa     0.122427         1.01757         1.16433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13863145     iterations=     9 aa     0.201765         1.77639       -0.410611    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90685128     iterations=    13 aa     0.845005         1.11104        -2.74343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61416291     iterations=     8 aa    -0.264188E-02    -1.18566        -1.43132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16974251     iterations=    11 aa     -1.08343        -3.13167        0.905220E-01
guidesymopt> BEST orientation guidesym value     -20.90685128     for aa     0.4011521774        -2.281223085       -0.7685053762     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1432898     RMS=    0.7382156878E-02
guidesymcheck> mean and sd:         0.4146607114        0.3038832570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4190741905        0.3441685255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5953929979        1.8002178352       -3.5317691417
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36412 E=    -120.847810765241     steps=   83 RMS= 0.68385E-02 Markov E=    -121.143289800147     t=     2214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36413 E=    -120.450797468657     steps=   99 RMS= 0.72453E-02 Markov E=    -121.143289800147     t=     2214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36414 E=    -119.807716884607     steps=   69 RMS= 0.77205E-02 Markov E=    -121.143289800147     t=     2214.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36415 E=    -119.411012876418     steps=  179 RMS= 0.72504E-02 Markov E=    -121.143289800147     t=     2214.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36416 E=    -120.458185687055     steps=  108 RMS= 0.68020E-02 Markov E=    -121.143289800147     t=     2214.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36417 E=    -121.144448397025     steps=   85 RMS= 0.66116E-02 Markov E=    -121.143289800147     t=     2214.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36418 E=    -120.656897823099     steps=   94 RMS= 0.74742E-02 Markov E=    -121.144448397025     t=     2214.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36419 E=    -121.144310220428     steps=   55 RMS= 0.71994E-02 Markov E=    -121.144448397025     t=     2214.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36420 E=    -119.016184759496     steps=  157 RMS= 0.50480E-02 Markov E=    -121.144310220428     t=     2214.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36421 E=    -120.949958835653     steps=  120 RMS= 0.73674E-02 Markov E=    -121.144310220428     t=     2214.8
guidesymopt> initial guidesym value for identity orientation=    -19.68097990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40262371    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40262371     iterations=     9 aa     -1.00017       -0.537748       -0.493659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34652009     iterations=    14 aa     0.845100E-01     2.21160       -0.848368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27694488     iterations=     8 aa     0.870005       -0.676894        -2.51591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98612211     iterations=    10 aa      1.62767        -1.92458        0.203596    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83859886     iterations=     9 aa     -1.05263         1.35717         1.61929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27694488     iterations=    15 aa     0.113442        0.878206         1.40665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88653443     iterations=    10 aa    -0.731290       -0.311566        -2.22851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09361099     iterations=    16 aa     -1.95291       -0.795669       -0.679497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81277832     iterations=     8 aa      2.00307        -1.37167        0.927773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76746427     iterations=     8 aa     -2.68760         1.21481       -0.367567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27694488     iterations=    12 aa     -1.91926         2.11831        -1.22251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96277976     iterations=    15 aa     -1.12048         2.07103       -0.907934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27694488     iterations=    13 aa      2.04624        -2.11526         1.25630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09361099     iterations=    11 aa     0.967331        0.584411       -0.705365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98068702     iterations=    14 aa      1.64295        0.256405E-01   -0.985758E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82142814     iterations=     9 aa     -1.19055         1.94029        0.272922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84089863     iterations=    13 aa      1.86493       -0.220358        -1.41940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94195211     iterations=     7 aa    -0.913958         1.62845         1.09254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27694488     iterations=     8 aa     0.115351E-01    -2.50236        0.826121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96277976     iterations=    11 aa    -0.856121        -2.58315         1.39701    
guidesymopt> BEST orientation guidesym value     -20.40262371     for aa      2.182997356       -0.8246962945        -1.327540318     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9499588     RMS=    0.7367394271E-02
guidesymcheck> mean and sd:         0.4843175962        0.3545655213 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.5665807818        1.5665807818       -3.7557240089
      38        1.6514029648        1.6514029648       -3.5127407478
guidesymcheck> suggest replacing atom       38 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36422 E=     -120.4953443371 steps=   88 RMS= 0.76081E-02                               t=     2214.9
guidesymcheck> suggest replacing atom       59 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36423 E=     -121.1378836417 steps=   73 RMS= 0.61730E-02                               t=     2214.9
guidesymcheck> mean and sd:         0.4944104852        0.3745827864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.9499588     to     -121.1378836    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36424 E=    -120.420205403909     steps=   75 RMS= 0.60428E-02 Markov E=    -121.137883641655     t=     2215.0
guidesymopt> initial guidesym value for identity orientation=    -19.72589876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37916853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37916853     iterations=    10 aa     0.726680         1.19159        -2.67393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99588296     iterations=    20 aa     -1.83457       -0.510416        -2.32596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89690228     iterations=    15 aa      1.37131         1.99700        0.314634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26742921     iterations=    10 aa     0.476277        0.961745        0.314588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11184609     iterations=    30 aa    -0.197946        -1.11465        -1.59363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86657259     iterations=    11 aa     -2.87233        -1.03072       -0.948032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25201521     iterations=    19 aa     0.934565        0.307956       -0.903977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86996196     iterations=    11 aa      1.89076        -2.72432       -0.749461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87934930     iterations=     7 aa     0.334906        0.506826E-01    -1.38853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95946869     iterations=     9 aa     0.332479       -0.705675       -0.820280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98247625     iterations=    10 aa     -1.46725        -2.79760        0.488341    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.37916853     iterations=    22 aa    -0.856483        0.440575        0.263974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60498178     iterations=     8 aa      1.35154         2.57435        0.589051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83328608     iterations=     8 aa    -0.200913E-01     2.55513        0.342192E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87934930     iterations=     7 aa     -2.61937        -1.13202       -0.192142    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73321734     iterations=    13 aa     -1.21420         1.02587        0.351666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87934930     iterations=     8 aa     -1.51710         2.83593       -0.473349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83328608     iterations=    10 aa      3.03895       -0.630281       -0.924371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26742921     iterations=    14 aa      1.14799        0.211229        -1.35211    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.37916853     iterations=    24 aa      1.94515       -0.997942        0.163639    
guidesymopt> BEST orientation guidesym value     -20.37916853     for aa    -0.9887446138        0.1276834875        0.9009182586     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1378836     RMS=    0.6042798827E-02
guidesymcheck> mean and sd:         0.4860337330        0.3635056274 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.7203325108        1.7203325108       -3.7236481548
      30        1.9367801192        1.9367801192       -3.2594395589
guidesymcheck> suggest replacing atom       30 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36425 E=     -120.6570910909 steps=   89 RMS= 0.79311E-02                               t=     2215.1
guidesymcheck> suggest replacing atom       35 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36426 E=     -120.6139081504 steps=   36 RMS= 0.58229E-02                               t=     2215.1
guidesymcheck> mean and sd:         0.5129669016        0.4771898330 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        3.5742109143        4.0357328697       -3.2985262107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36427 E=    -120.010854950390     steps=   71 RMS= 0.75542E-02 Markov E=    -121.137883641655     t=     2215.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36428 E=    -119.625115964376     steps=  123 RMS= 0.46153E-02 Markov E=    -121.137883641655     t=     2215.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36429 E=    -120.955674500408     steps=   70 RMS= 0.70800E-02 Markov E=    -121.137883641655     t=     2215.2
guidesymopt> initial guidesym value for identity orientation=    -19.66821582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45121465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34523624     iterations=    15 aa      2.26431         1.57624         1.43176    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45121465     iterations=    12 aa      2.28177        0.695624         1.01600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26263393     iterations=    11 aa     -1.28003        -1.72414        0.346294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04961620     iterations=    14 aa    -0.159708       -0.498075        -2.93224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04166701     iterations=    13 aa     0.500552         1.50259         1.45885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04961620     iterations=    15 aa     0.344854        0.230888         1.94284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89209162     iterations=    13 aa    -0.123892        -1.38743       -0.236950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62230149     iterations=    19 aa     0.661065         1.56709         1.99857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05308739     iterations=     8 aa     -2.08161         1.80071         1.72084    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45121465     iterations=    10 aa    -0.991693        0.156383        0.910281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62250890     iterations=    14 aa    -0.605116        0.502341         2.11521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26263393     iterations=    17 aa     -2.24328        0.535324       -0.980639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78593739     iterations=     7 aa    -0.816472        0.214125        -2.76150    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.45121465     iterations=    18 aa     -1.02317        0.438428E-01     1.11729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93904320     iterations=     8 aa     0.366115       -0.991052         2.29710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73512401     iterations=     8 aa    -0.138229        0.342801         2.13725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26263393     iterations=    26 aa     -1.97093       -0.834608       -0.279158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77780274     iterations=    11 aa      2.84846       -0.676328       -0.201693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92993082     iterations=    11 aa      2.15456         1.15668       -0.434319E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85233203     iterations=    14 aa      1.74356        0.311392        0.110998    
guidesymopt> BEST orientation guidesym value     -20.45121465     for aa      2.296896102        0.2877560165        0.8507851811     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9556745     RMS=    0.7079956579E-02
guidesymcheck> mean and sd:         0.5321723969        0.4890358380 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        2.1493333745        2.1493333745       -3.5965509618
      49        2.6561596800        2.6561596800       -3.7491804933
guidesymcheck> suggest replacing atom       49 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36430 E=     -119.7777364270 steps=   77 RMS= 0.71958E-02                               t=     2215.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36431 E=     -120.5880642435 steps=  102 RMS= 0.72377E-02                               t=     2215.4
guidesymcheck> mean and sd:         0.5134479072        0.4301906923 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8704932869        2.1530346809       -3.6027117274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36432 E=    -119.346200782336     steps=  106 RMS= 0.74309E-02 Markov E=    -120.955674500408     t=     2215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36433 E=    -119.593691546920     steps=   71 RMS= 0.48166E-02 Markov E=    -120.955674500408     t=     2215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36434 E=    -120.428678406388     steps=   83 RMS= 0.59836E-02 Markov E=    -120.955674500408     t=     2215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36435 E=    -120.325548464626     steps=  100 RMS= 0.71137E-02 Markov E=    -120.955674500408     t=     2215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36436 E=    -118.710051031538     steps=   82 RMS= 0.66548E-02 Markov E=    -120.955674500408     t=     2215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36437 E=    -119.775154324084     steps=  106 RMS= 0.61202E-02 Markov E=    -120.955674500408     t=     2215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36438 E=    -120.957117952546     steps=   74 RMS= 0.52468E-02 Markov E=    -120.955674500408     t=     2215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36439 E=    -119.978375048041     steps=  116 RMS= 0.54921E-02 Markov E=    -120.957117952546     t=     2215.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36440 E=    -119.282024579855     steps=  179 RMS= 0.59401E-02 Markov E=    -120.957117952546     t=     2215.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36441 E=    -119.899131753155     steps=  134 RMS= 0.65416E-02 Markov E=    -120.957117952546     t=     2216.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36442 E=    -119.978869417012     steps=   81 RMS= 0.77179E-02 Markov E=    -120.957117952546     t=     2216.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36443 E=    -120.362270397121     steps=   90 RMS= 0.77224E-02 Markov E=    -120.957117952546     t=     2216.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36444 E=    -120.426254237670     steps=  125 RMS= 0.70009E-02 Markov E=    -120.957117952546     t=     2216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36445 E=    -118.840229519579     steps=  200 RMS= 0.79804E-02 Markov E=    -120.957117952546     t=     2216.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36446 E=    -121.227267729096     steps=  106 RMS= 0.72623E-02 Markov E=    -120.957117952546     t=     2216.3
guidesymopt> initial guidesym value for identity orientation=    -19.76689429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34096626    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34096626     iterations=    14 aa     0.586729E-01    -1.06957        -1.63463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01809039     iterations=    10 aa    -0.753932        -1.74594         1.15030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02722476     iterations=     7 aa     -2.94384       -0.358544        0.212632    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34096626     iterations=    11 aa     -1.56357         1.55326       -0.176872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10390334     iterations=     8 aa     0.206194        0.346825       -0.478411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81462318     iterations=     9 aa     0.745409E-01   -0.478904         1.24438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01809039     iterations=    17 aa     -1.78615        0.169586       -0.653049    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.35960422     iterations=    10 aa      1.12781       -0.345292        -1.88989    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35960422     iterations=    15 aa      1.28606        -2.24749         1.36182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01809039     iterations=    28 aa     -1.77997        0.401558       -0.833248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10390334     iterations=    10 aa     -1.62879        -2.22647       -0.185068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25024745     iterations=    12 aa    -0.658957        0.782458       -0.408002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10390334     iterations=    10 aa     0.257856E-01    0.402268        0.453625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00376973     iterations=     9 aa      2.56233       -0.220902        -1.46004    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.35960422     iterations=     9 aa      1.65658        -2.12506         1.44954    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.35960422     iterations=    10 aa     0.634946        0.763186        0.235389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01809039     iterations=    16 aa     0.193685        -2.32480        -2.68507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71312797     iterations=    10 aa    -0.466609         1.44124       -0.547437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72177563     iterations=     7 aa     0.948864         2.27077       -0.309350    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01809039     iterations=    19 aa     -1.03137        -1.51966        0.892001    
guidesymopt> BEST orientation guidesym value     -20.35960422     for aa      1.127809385       -0.3452916596        -1.889894302     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2272677     RMS=    0.7262342922E-02
guidesymcheck> mean and sd:         0.5010377065        0.3614573775 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.7570299640        1.7570299640       -3.2850117468
      55        1.8692886447        1.8692886447       -3.7006477604
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36447 E=     -120.2264228457 steps=   58 RMS= 0.70615E-02                               t=     2216.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36448 E=     -120.4354808904 steps=   40 RMS= 0.73201E-02                               t=     2216.4
guidesymcheck> mean and sd:         0.4896964641        0.3320409725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6653040324        3.4223339964       -2.6746165766
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36449 E=    -119.443240325081     steps=   81 RMS= 0.69987E-02 Markov E=    -121.227267729096     t=     2216.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36450 E=    -121.228011825604     steps=   58 RMS= 0.56758E-02 Markov E=    -121.227267729096     t=     2216.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36451 E=    -120.164332255125     steps=   90 RMS= 0.77558E-02 Markov E=    -121.228011825604     t=     2216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36452 E=    -120.487649001506     steps=   65 RMS= 0.71782E-02 Markov E=    -121.228011825604     t=     2216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36453 E=    -118.982141254941     steps=  151 RMS= 0.61784E-02 Markov E=    -121.228011825604     t=     2216.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36454 E=    -120.002368363648     steps=   88 RMS= 0.69521E-02 Markov E=    -121.228011825604     t=     2216.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36455 E=    -121.293400478440     steps=  119 RMS= 0.50700E-02 Markov E=    -121.228011825604     t=     2216.8
guidesymopt> initial guidesym value for identity orientation=    -19.91523371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27428224    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43408456     iterations=    10 aa     -2.21837       -0.509187E-01    0.709612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40803028     iterations=    12 aa    -0.846288        0.336885        0.401576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84464484     iterations=    15 aa      1.32715        -1.01589        0.357251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10443864     iterations=     8 aa    -0.376176        0.344707         2.25184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15092240     iterations=    18 aa     0.897794         1.40368        0.897644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84339894     iterations=     9 aa      2.20250         1.16197        0.495090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10443864     iterations=    14 aa     -1.80048        -2.08878       -0.219148    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43408456     iterations=    10 aa     0.202261         2.39147        -1.15909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14452000     iterations=    11 aa      1.24343         1.72616        0.339241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40803028     iterations=    12 aa     0.203185         1.10709        -2.12267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20384280     iterations=    14 aa      2.83928        -1.86126        0.960345E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00713749     iterations=     9 aa    -0.738682        -1.54620        0.722112E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13396215     iterations=    12 aa     0.100708         2.42231         1.17406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19929628     iterations=    18 aa      1.29796        -1.99802        0.884820    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43408456     iterations=    20 aa     0.824650       -0.584074       -0.414928E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95421746     iterations=    12 aa      1.30604        -1.53439       -0.905605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91756368     iterations=     9 aa     -1.74661       -0.163169         2.25973    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.47093536     iterations=    10 aa    -0.212824        -2.23332        0.734220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20384280     iterations=    12 aa     -2.18406         1.89849       -0.131120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97124535     iterations=     7 aa     0.934843        0.895596        0.982964    
guidesymopt> BEST orientation guidesym value     -20.47093536     for aa    -0.2128241281        -2.233316132        0.7342203653     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2934005     RMS=    0.5069953241E-02
guidesymcheck> mean and sd:         0.4623397116        0.3135313186 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4326861071        0.2709194589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36456 E=    -119.758668785502     steps=  139 RMS= 0.74874E-02 Markov E=    -121.293400478440     t=     2216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36457 E=    -119.790665110968     steps=  149 RMS= 0.65010E-02 Markov E=    -121.293400478440     t=     2217.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36458 E=    -120.776899857443     steps=   71 RMS= 0.64888E-02 Markov E=    -121.293400478440     t=     2217.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36459 E=    -121.274759083380     steps=   57 RMS= 0.74662E-02 Markov E=    -121.293400478440     t=     2217.1
guidesymopt> initial guidesym value for identity orientation=    -19.97199360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33446986    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59022554     iterations=     8 aa     0.897544        0.463683       -0.649111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26118071     iterations=    14 aa    -0.108216        -2.23958        0.253750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33446986     iterations=    23 aa     0.178403         2.61698        -1.23035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94733199     iterations=    25 aa     0.346636         1.33292       -0.864972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05396881     iterations=    10 aa     -1.39793         1.04263         1.32565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72944944     iterations=     8 aa     -1.97904       -0.989397        -2.30774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06042210     iterations=     8 aa     0.663323         1.21484       -0.223992E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26118071     iterations=    12 aa      1.51288        -1.91130        0.972455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33446986     iterations=    24 aa     -1.35639         1.87316       -0.632514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04876578     iterations=    16 aa      1.39393        -1.27161       -0.118540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33446986     iterations=     8 aa     -2.23905        0.202108        0.281648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48065225     iterations=     9 aa     -2.19246       -0.807312         1.05084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33446986     iterations=    18 aa     0.660656         2.66164        -1.33146    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59022554     iterations=    13 aa      1.01531        0.251330        -1.07505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21255626     iterations=     9 aa    -0.102849       -0.320004        -3.02476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48065225     iterations=    15 aa    -0.546731        -1.27615        -2.45410    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59022554     iterations=     9 aa    -0.851419        -2.00347        0.389530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11643048     iterations=    11 aa    -0.236202         3.01472        0.144701E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85686404     iterations=     6 aa    -0.317501       -0.496569       -0.820293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21561853     iterations=    14 aa     0.520230         2.02649         1.58751    
guidesymopt> BEST orientation guidesym value     -20.59022554     for aa    -0.8514192761        -2.003466613        0.3895300650     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2747591     RMS=    0.7466235612E-02
guidesymcheck> mean and sd:         0.4377516390        0.3027330909 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3481217871        1.3481217871       -3.6945826874
guidesymcheck> mean and sd:         0.4135695152        0.2705443002 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36460 E=    -120.668722783410     steps=   70 RMS= 0.79592E-02 Markov E=    -121.274759083380     t=     2217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36461 E=    -119.542444811520     steps=   78 RMS= 0.76767E-02 Markov E=    -121.274759083380     t=     2217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36462 E=    -121.276367693351     steps=   53 RMS= 0.65487E-02 Markov E=    -121.274759083380     t=     2217.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36463 E=    -120.330644480960     steps=   57 RMS= 0.67528E-02 Markov E=    -121.276367693351     t=     2217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36464 E=    -119.896034315520     steps=  104 RMS= 0.78974E-02 Markov E=    -121.276367693351     t=     2217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36465 E=    -121.276576463507     steps=   75 RMS= 0.59417E-02 Markov E=    -121.276367693351     t=     2217.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36466 E=    -119.627141818644     steps=  127 RMS= 0.56042E-02 Markov E=    -121.276576463507     t=     2217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36467 E=    -120.714767104369     steps=   84 RMS= 0.63756E-02 Markov E=    -121.276576463507     t=     2217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36468 E=    -120.450284270847     steps=   87 RMS= 0.66018E-02 Markov E=    -121.276576463507     t=     2217.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36469 E=    -120.558646618118     steps=   52 RMS= 0.57330E-02 Markov E=    -121.276576463507     t=     2217.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36470 E=    -121.124124716953     steps=   94 RMS= 0.68741E-02 Markov E=    -121.276576463507     t=     2217.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36471 E=    -120.568437530532     steps=   63 RMS= 0.76425E-02 Markov E=    -121.276576463507     t=     2217.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36472 E=    -120.155416207354     steps=   99 RMS= 0.65620E-02 Markov E=    -121.276576463507     t=     2217.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36473 E=    -120.848436082012     steps=   86 RMS= 0.60088E-02 Markov E=    -121.276576463507     t=     2217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36474 E=    -120.791301272259     steps=   68 RMS= 0.58357E-02 Markov E=    -121.276576463507     t=     2217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36475 E=    -121.183622362835     steps=   69 RMS= 0.74620E-02 Markov E=    -121.276576463507     t=     2217.9
guidesymopt> initial guidesym value for identity orientation=    -19.93364197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21931794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05892790     iterations=    11 aa    -0.228958       -0.225563        -1.04656    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68594105     iterations=    17 aa     -2.31679       -0.113061       -0.849675    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02834010     iterations=    15 aa     0.671824        -1.75566       -0.718794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68594105     iterations=    19 aa    -0.975552         1.01230         2.68966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30717264     iterations=    12 aa    -0.304522        -1.06734         1.11265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46818436     iterations=    18 aa     0.984198        0.932758         2.41107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05892790     iterations=    13 aa    -0.330221       -0.131079        -1.83882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11173925     iterations=     6 aa    -0.336551        -1.02126       -0.291278    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68594105     iterations=    13 aa      1.13043       -0.396816        -2.10947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09017016     iterations=    15 aa     -1.30405       -0.342416         1.07972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09017016     iterations=     7 aa     -1.29828       -0.960879E-02    0.656743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91354765     iterations=    12 aa    -0.160099        0.346191        -1.54580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23925483     iterations=     8 aa    -0.758344        -2.14968       -0.611618E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68594105     iterations=    13 aa     0.133783         1.01150         1.12382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09963800     iterations=    10 aa     -1.87377        0.516816       -0.671240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91354765     iterations=    17 aa    -0.228335       -0.447070         2.86970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13717436     iterations=    10 aa     0.360187E-02   -0.171940        0.763514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07793577     iterations=     7 aa     -2.06873        -1.10377        -1.69359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26052774     iterations=     6 aa     -1.33157        0.524687       -0.885994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05976946     iterations=    13 aa    -0.130990        -2.20742       -0.556944    
guidesymopt> BEST orientation guidesym value     -20.68594105     for aa     0.1337831195         1.011500750         1.123823001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1836224     RMS=    0.7461977712E-02
guidesymcheck> mean and sd:         0.4049921324        0.2714798024 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197766710        0.2871623564 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36476 E=    -121.183914339448     steps=   81 RMS= 0.79771E-02 Markov E=    -121.183622362835     t=     2218.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36477 E=    -120.904440275036     steps=  114 RMS= 0.75100E-02 Markov E=    -121.183914339448     t=     2218.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36478 E=    -119.988946675049     steps=   89 RMS= 0.79860E-02 Markov E=    -121.183914339448     t=     2218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36479 E=    -120.184199473639     steps=  143 RMS= 0.51943E-02 Markov E=    -121.183914339448     t=     2218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36480 E=    -120.592067082257     steps=  106 RMS= 0.42171E-02 Markov E=    -121.183914339448     t=     2218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36481 E=    -119.644590685371     steps=  103 RMS= 0.68760E-02 Markov E=    -121.183914339448     t=     2218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36482 E=    -121.184785584621     steps=   75 RMS= 0.74876E-02 Markov E=    -121.183914339448     t=     2218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36483 E=    -120.113251332160     steps=   90 RMS= 0.69408E-02 Markov E=    -121.184785584621     t=     2218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36484 E=    -120.137143843758     steps=  106 RMS= 0.67656E-02 Markov E=    -121.184785584621     t=     2218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36485 E=    -120.708658428111     steps=   77 RMS= 0.76466E-02 Markov E=    -121.184785584621     t=     2218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36486 E=    -121.285584989508     steps=  127 RMS= 0.63620E-02 Markov E=    -121.184785584621     t=     2218.6
guidesymopt> initial guidesym value for identity orientation=    -19.94585231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24752257    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84342121     iterations=     8 aa     0.993061        0.140844         2.53662    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25375573     iterations=    16 aa      1.00739        -1.20436         2.31101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19756110     iterations=     8 aa     -1.16180       -0.817013        0.753793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97186290     iterations=    10 aa      1.89181        0.637055        -1.50964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84835876     iterations=    10 aa    -0.571992       -0.513838         1.46371    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38315083     iterations=    11 aa     0.920682       -0.440458        0.262808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97186290     iterations=    12 aa     -1.49292       -0.663514        -1.56873    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54794243     iterations=     7 aa      1.16625       -0.363779        -2.02762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37078700     iterations=    13 aa    -0.674503        0.721029       -0.257252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34998440     iterations=    16 aa     -2.63597        0.802999E-01    -1.23821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24237345     iterations=     7 aa    -0.911047       -0.522884       -0.239385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25375573     iterations=    14 aa    -0.642654         2.09666         1.19597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07073994     iterations=    17 aa     -1.05299        -1.38285        0.835195    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54794243     iterations=    10 aa     0.768285        0.638716       -0.239085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01144979     iterations=     8 aa     -2.29344       -0.348441         2.30413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38315083     iterations=    11 aa     -2.16574       -0.944477         1.10973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13901318     iterations=    16 aa     -2.02172         2.17886       -0.152467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96568590     iterations=    10 aa     -1.44148       -0.661703        -1.95249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92737140     iterations=    14 aa     0.478108         1.71597         2.05277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79531982     iterations=    14 aa     0.955259       -0.168182         2.72217    
guidesymopt> BEST orientation guidesym value     -20.54794243     for aa     0.7682853976        0.6387164994       -0.2390851859     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2855850     RMS=    0.6361971542E-02
guidesymcheck> mean and sd:         0.4281705216        0.2840912999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4127198622        1.4127198622       -3.6765750385
guidesymcheck> mean and sd:         0.4443273819        0.2984871500 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36487 E=    -119.904652042031     steps=  101 RMS= 0.74577E-02 Markov E=    -121.285584989508     t=     2218.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36488 E=    -119.640618152249     steps=  107 RMS= 0.65320E-02 Markov E=    -121.285584989508     t=     2218.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36489 E=    -120.816567611640     steps=  101 RMS= 0.53626E-02 Markov E=    -121.285584989508     t=     2218.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36490 E=    -121.276390262735     steps=   51 RMS= 0.71350E-02 Markov E=    -121.285584989508     t=     2218.8
guidesymopt> initial guidesym value for identity orientation=    -19.96007270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30713620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25425478     iterations=    14 aa      2.13026        -1.11320        -1.25672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96388599     iterations=    12 aa      1.36272       -0.250707       -0.417131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98592723     iterations=    11 aa      1.74523         1.17130        -1.34666    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59254381     iterations=    12 aa    -0.652684         1.11111         2.27699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25425478     iterations=     9 aa    -0.999786       -0.360792       -0.549140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07192910     iterations=    12 aa     -1.89580        0.312476       -0.542144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98592723     iterations=     8 aa     0.770824        -1.11458        0.968343    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59254381     iterations=    10 aa     -1.93710       -0.997664       -0.409658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94613370     iterations=    15 aa     -1.73436        -1.30972        -1.55671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13910849     iterations=    14 aa     -2.98432        0.187048       -0.573567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39952397     iterations=    18 aa     -1.72439        -2.16895        -1.47260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99550465     iterations=    13 aa     -1.00907         2.23853        0.925159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18053759     iterations=     8 aa     0.144626        0.250538         2.69542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30713620     iterations=    21 aa     0.923279        0.105659E-01    0.653071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04339741     iterations=    16 aa      1.97725        0.527334        -2.00533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08545110     iterations=    26 aa     0.945320E-02    -1.08695        0.303218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97171783     iterations=     8 aa     0.595665       -0.533325        -1.62779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45819579     iterations=    13 aa    -0.976315        -1.25654        -2.84859    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59254381     iterations=    15 aa     -2.21007       -0.406909       -0.734061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45819579     iterations=     9 aa     0.728750       -0.716915       -0.339446    
guidesymopt> BEST orientation guidesym value     -20.59254381     for aa     -1.937096378       -0.9976641676       -0.4096579647     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2763903     RMS=    0.7135036104E-02
guidesymcheck> mean and sd:         0.4372862455        0.2990021558 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4176433476        0.2769248968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.3046988328        1.5765513578       -3.6860737037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36491 E=    -120.552328809375     steps=   69 RMS= 0.66510E-02 Markov E=    -121.276390262735     t=     2218.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36492 E=    -119.906850745859     steps=  104 RMS= 0.72646E-02 Markov E=    -121.276390262735     t=     2218.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36493 E=    -120.558802554358     steps=   75 RMS= 0.70789E-02 Markov E=    -121.276390262735     t=     2219.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36494 E=    -121.339118346448     steps=  151 RMS= 0.53139E-02 Markov E=    -121.276390262735     t=     2219.1
guidesymopt> initial guidesym value for identity orientation=    -19.71906334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17636083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05175780     iterations=    12 aa      1.95021        0.990871       -0.264139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73601473     iterations=    12 aa      1.16383         1.51910         1.10616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89257780     iterations=    18 aa      1.11847        -1.48226        -2.23050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85757141     iterations=    11 aa     0.958460        0.307814        -1.73879    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.22036459     iterations=    13 aa     0.905678E-03    -2.27886        0.867529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58101432     iterations=     7 aa      2.13034         1.46456        0.111264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13897028     iterations=     9 aa      1.08145        0.314934         1.94326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68278638     iterations=    10 aa    -0.149158E-01   -0.329087        -2.01616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04202074     iterations=    15 aa      2.25092       -0.103314        0.770017    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.22036459     iterations=    17 aa     -1.06297         1.05464         2.73827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05175780     iterations=    10 aa     -1.04924        0.735546        -2.36232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08925857     iterations=    18 aa     0.684233        0.778936        -2.44987    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.22036459     iterations=    11 aa     0.826410        0.574706       -0.353899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73601473     iterations=    11 aa    -0.102890        -1.82149         2.18720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79874718     iterations=    13 aa     0.216677       -0.207624E-01     2.32617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13897028     iterations=    13 aa      1.39090         2.23878        -1.30212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77398399     iterations=     7 aa     -1.34336        -1.54347        -1.28146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13897028     iterations=    11 aa     -2.07268        -1.79597         1.38584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68278638     iterations=    11 aa     -2.60091         1.21023        0.654287E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.22036459     iterations=     8 aa     -1.75637        -1.23791       -0.218609    
guidesymopt> BEST orientation guidesym value     -20.22036459     for aa     0.9056781613E-03    -2.278863699        0.8675292148     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3391183     RMS=    0.5313930433E-02
guidesymcheck> mean and sd:         0.4683790790        0.3211816927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6056175131        1.6056175131       -3.6400686140
guidesymcheck> mean and sd:         0.4696885493        0.3099017641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6403198184        3.0626450401       -3.2791618643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36495 E=    -119.319401457306     steps=   72 RMS= 0.68883E-02 Markov E=    -121.339118346448     t=     2219.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36496 E=    -120.772307351649     steps=   89 RMS= 0.65023E-02 Markov E=    -121.339118346448     t=     2219.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36497 E=    -120.268770164292     steps=   97 RMS= 0.68263E-02 Markov E=    -121.339118346448     t=     2219.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36498 E=    -121.328185981609     steps=   96 RMS= 0.70966E-02 Markov E=    -121.339118346448     t=     2219.3
guidesymopt> initial guidesym value for identity orientation=    -19.68225280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.78816043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20786565     iterations=     9 aa     0.430890       -0.827221       -0.599876    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26009834     iterations=    12 aa     0.687644         2.00380        0.373212    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26009834     iterations=    19 aa      1.44877       -0.842085         2.88985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23808816     iterations=    18 aa    -0.451312        -1.24670        -2.46512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75814450     iterations=    10 aa    -0.549936E-01   -0.155342       -0.603603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21533364     iterations=    16 aa    -0.281903        0.970016        -1.32639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99083128     iterations=    11 aa      2.29415        0.839392        -1.02129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90790558     iterations=     8 aa    -0.551807        -2.09471       -0.113309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75814450     iterations=    23 aa      2.83802        -1.48406       -0.235195    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.37218520     iterations=    11 aa      1.13894       -0.217044        -1.83050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21533364     iterations=     9 aa    -0.486496        0.831986       -0.875189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85396893     iterations=    11 aa     0.679642E-01    -2.08327         2.20871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82893474     iterations=    14 aa    -0.222970        0.250098        -2.54617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99083128     iterations=    14 aa     0.877659         2.04167       -0.196449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66284359     iterations=     7 aa    -0.657575       -0.194638       -0.101808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80928792     iterations=    15 aa      1.79232        -2.78315        0.465557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23485976     iterations=    10 aa     0.177026       -0.923297        -1.43783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26009834     iterations=    12 aa      2.14880        0.513031       -0.815000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21533364     iterations=    12 aa    -0.453074        0.858107       -0.954895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90790558     iterations=    11 aa     -2.57847       -0.224890        -1.33512    
guidesymopt> BEST orientation guidesym value     -20.37218520     for aa      1.138935593       -0.2170441046        -1.830497164     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3281860     RMS=    0.7096625252E-02
guidesymcheck> mean and sd:         0.4702988341        0.3233650226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5060488471        1.5060488471       -3.2546044964
guidesymcheck> mean and sd:         0.4731864225        0.3363590334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7900340268        2.9386572428       -3.6372879303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36499 E=    -121.329316124918     steps=   61 RMS= 0.48105E-02 Markov E=    -121.328185981609     t=     2219.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36500 E=    -120.634083759494     steps=   91 RMS= 0.71472E-02 Markov E=    -121.329316124918     t=     2219.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36501 E=    -121.047442249602     steps=   95 RMS= 0.52723E-02 Markov E=    -121.329316124918     t=     2219.5
guidesymopt> initial guidesym value for identity orientation=    -19.84278252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20183894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74550337     iterations=     9 aa     0.314053        0.121710        0.739476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19469686     iterations=    16 aa     0.949949       -0.380490        0.938784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99837024     iterations=    10 aa     0.775289        0.190029        -1.41177    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20183894     iterations=    16 aa     -1.26361        0.307542        -1.67375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99837024     iterations=     7 aa     0.663970        -2.47557        0.735987    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43992691     iterations=    14 aa      1.12846       -0.965362        -2.75118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08381691     iterations=     9 aa     -1.79095        -2.16160         1.31126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74550337     iterations=     8 aa     -2.20492        -1.84329        0.307347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08381691     iterations=    11 aa     -1.27355         1.90590       -0.358501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86015790     iterations=    11 aa    -0.598964         2.88133        -1.06398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71622947     iterations=     9 aa    -0.976242        -1.44598        0.567302    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.43992691     iterations=    18 aa     -2.28803       -0.165052       -0.872989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20183894     iterations=    11 aa      1.93878        0.656835       -0.490640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85305261     iterations=    15 aa     0.862821         3.08515        0.185458E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43992691     iterations=    11 aa     -2.15000       -0.593353       -0.665004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19469686     iterations=    10 aa     -1.48279         1.57198        0.912768E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86015790     iterations=     7 aa     -1.74790        -1.82288        0.530178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99005692     iterations=    17 aa      1.42648        0.984462       -0.636214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88528023     iterations=    16 aa     0.582731        -2.18136         2.48306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79183575     iterations=    14 aa      1.14692        0.346953        0.163979    
guidesymopt> BEST orientation guidesym value     -20.43992691     for aa     -2.150001005       -0.5933532737       -0.6650041182     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0474422     RMS=    0.5272280706E-02
guidesymcheck> mean and sd:         0.4524451101        0.3262838530 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4451860790        0.3143990387 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36502 E=    -119.431934692804     steps=   79 RMS= 0.73302E-02 Markov E=    -121.047442249602     t=     2219.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36503 E=    -120.442381100480     steps=  126 RMS= 0.77441E-02 Markov E=    -121.047442249602     t=     2219.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36504 E=    -119.561219693291     steps=   79 RMS= 0.48517E-02 Markov E=    -121.047442249602     t=     2219.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36505 E=    -120.092517386885     steps=   78 RMS= 0.52554E-02 Markov E=    -121.047442249602     t=     2219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36506 E=    -120.394764146704     steps=   74 RMS= 0.79999E-02 Markov E=    -121.047442249602     t=     2219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36507 E=    -120.956759803622     steps=   82 RMS= 0.70789E-02 Markov E=    -121.047442249602     t=     2219.8
guidesymopt> initial guidesym value for identity orientation=    -20.01025212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68954127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36775679     iterations=    13 aa     -1.09492       -0.533973         1.91095    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68954127     iterations=    10 aa    -0.595886         1.03086         2.17882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13096817     iterations=    15 aa     -2.92026       -0.938784        0.190020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90985153     iterations=     6 aa    -0.666045         1.48497       -0.244901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97041326     iterations=     9 aa     0.570318         1.20771         1.61247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43719683     iterations=    19 aa    -0.876655        -1.08427        -3.07946    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68954127     iterations=    10 aa      1.33344        -2.17873         1.22354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99365742     iterations=    13 aa     0.188828        -2.02150        -1.28184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36775679     iterations=    15 aa    -0.150271         1.12276        -1.49602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28934144     iterations=    10 aa     0.744557         2.24304         1.94720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32568029     iterations=    10 aa     0.996095       -0.345505         1.07178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20074539     iterations=     7 aa     0.112923         2.06902        0.738846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43719683     iterations=    41 aa     0.283197       -0.869572        -1.32329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25352044     iterations=    10 aa     -1.04657        0.488189         2.73629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20465288     iterations=    17 aa      1.74854       -0.159562         2.01256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37256166     iterations=    13 aa     -1.46231         2.17201         1.12990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12553847     iterations=     9 aa      1.48375        0.884650       -0.657228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43719683     iterations=     9 aa     0.173380       -0.929213        -1.56427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12553847     iterations=     9 aa     -1.75168        0.405758        -1.88090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13096817     iterations=     8 aa     0.163941        0.840709E-01     2.45287    
guidesymopt> BEST orientation guidesym value     -20.68954127     for aa      1.333436510        -2.178734644         1.223539353     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9567598     RMS=    0.7078913755E-02
guidesymcheck> mean and sd:         0.4345608283        0.3096867493 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4333394958        0.3132261980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4240589121        1.6126123929       -3.6307851593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36508 E=    -120.907836327554     steps=   80 RMS= 0.68415E-02 Markov E=    -120.956759803622     t=     2219.9
guidesymopt> initial guidesym value for identity orientation=    -19.93249569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30719432    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58692359     iterations=     7 aa     0.264537       -0.974866        -1.15077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17496711     iterations=    10 aa      1.36893       -0.729165       -0.711515    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72048637     iterations=    22 aa     0.889372        0.409762       -0.842908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17496711     iterations=    11 aa     -1.62304        0.190244       -0.111883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27539196     iterations=    14 aa      1.52743        -1.28308        0.425067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18298959     iterations=    19 aa     0.110032        -2.93285       -0.945878E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17496711     iterations=     7 aa     0.974339         1.45300         1.59017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30719432     iterations=    12 aa    -0.424484        -2.37086        -1.21867    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24334352     iterations=     7 aa      1.70498       -0.315822         1.86509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36855404     iterations=    32 aa      2.00466       -0.989405        0.463239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23710207     iterations=     7 aa     -2.36319       -0.940244       -0.786920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24334352     iterations=    13 aa      1.98430        0.923611        -1.83082    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17496711     iterations=     8 aa     0.603160        -1.74623        -1.82849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58692359     iterations=    11 aa     0.854172E-01     2.38962       -0.982491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24334352     iterations=    12 aa     -1.33266         1.22555        0.894500    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04583290     iterations=    12 aa     0.628847       -0.213859        -1.23436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17496711     iterations=    15 aa      1.07999         1.31689         1.45038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25061686     iterations=    11 aa     -1.03072        -1.34801        -1.44519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46890779     iterations=    15 aa    -0.107896       -0.896664         1.38280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27539196     iterations=    10 aa     -1.40005        -1.85456        -1.43216    
guidesymopt> BEST orientation guidesym value     -20.72048637     for aa     0.8893723836        0.4097619729       -0.8429082412     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9078363     RMS=    0.6841546255E-02
guidesymcheck> mean and sd:         0.4365554596        0.3391382940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6559354948        1.6559354948       -3.2177999826
guidesymcheck> mean and sd:         0.4433199693        0.3594887138 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6110678190        2.2063360601       -3.5702039376
      38        1.7715643440        1.7774005356       -3.5700573008
guidesymcheck> suggest replacing atom       38 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36509 E=     -119.4647532671 steps=   57 RMS= 0.69346E-02                               t=     2220.0
guidesymcheck> suggest replacing atom       57 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36510 E=     -120.3036614839 steps=   54 RMS= 0.78641E-02                               t=     2220.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36511 E=    -119.749286140392     steps=  134 RMS= 0.72145E-02 Markov E=    -120.907836327554     t=     2220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36512 E=    -120.818103477075     steps=   77 RMS= 0.67829E-02 Markov E=    -120.907836327554     t=     2220.1
guidesymopt> initial guidesym value for identity orientation=    -20.19214788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91433252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55162168     iterations=    11 aa     -1.73665        -2.05194        -1.37270    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91433252     iterations=    15 aa      1.19314        -2.22883         1.20746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55162168     iterations=    14 aa      1.17696        0.924825        -2.89808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30418776     iterations=    10 aa    -0.988492        0.325614        0.348453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36861047     iterations=    13 aa     -1.17305        0.468534        -2.48777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18048820     iterations=    10 aa     -1.27423       -0.751148       -0.537442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18048820     iterations=    10 aa    -0.958725        -1.09655       -0.168090E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09956581     iterations=     9 aa     0.810747        -1.50171        0.320405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22848783     iterations=    13 aa     0.668910         1.21892        -1.58607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33279327     iterations=     8 aa    -0.492278         1.99784        -1.82562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55162168     iterations=    10 aa     0.512877         1.07633        -2.13776    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91433252     iterations=    14 aa     -2.35494         1.10571        -1.29206    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91433252     iterations=    14 aa    -0.301379        -2.24479        0.625254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30418776     iterations=    12 aa     -1.09671       -0.316811         1.42641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41020079     iterations=    25 aa    -0.926540        -1.17516        -1.39360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26835104     iterations=     9 aa     0.563101       -0.610046         1.60823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42087825     iterations=     8 aa    -0.240539         1.63970        -1.79600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33279327     iterations=     9 aa    -0.982429        -1.66302         1.58185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55162168     iterations=    15 aa    -0.944618E-01     1.01096        -1.17745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55162168     iterations=     9 aa      2.12231       -0.738637        0.557445    
guidesymopt> BEST orientation guidesym value     -20.91433252     for aa      1.193143781        -2.228825935         1.207458878     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8181035     RMS=    0.6782922533E-02
guidesymcheck> mean and sd:         0.4347771001        0.3456103468 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6225792959        1.6225792959       -3.4920105408
      38        1.8231579298        1.8231579298       -3.5240406688
guidesymcheck> suggest replacing atom       38 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36513 E=     -119.1959414164 steps=   65 RMS= 0.72759E-02                               t=     2220.2
guidesymcheck> suggest replacing atom       57 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36514 E=     -120.3707294818 steps=   62 RMS= 0.46250E-02                               t=     2220.3
guidesymcheck> mean and sd:         0.4092202867        0.2948748623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6169173057        1.7258694073       -3.1039599952
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36515 E=    -120.516104416628     steps=  102 RMS= 0.69838E-02 Markov E=    -120.818103477075     t=     2220.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36516 E=    -120.820340406226     steps=   64 RMS= 0.65013E-02 Markov E=    -120.818103477075     t=     2220.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36517 E=    -119.324285000185     steps=   97 RMS= 0.41749E-02 Markov E=    -120.820340406226     t=     2220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36518 E=    -119.798240194459     steps=  163 RMS= 0.74506E-02 Markov E=    -120.820340406226     t=     2220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36519 E=    -118.427874801991     steps=  141 RMS= 0.67492E-02 Markov E=    -120.820340406226     t=     2220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36520 E=    -120.519149537046     steps=   79 RMS= 0.55792E-02 Markov E=    -120.820340406226     t=     2220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36521 E=    -120.817810112357     steps=   83 RMS= 0.48958E-02 Markov E=    -120.820340406226     t=     2220.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36522 E=    -119.633433148023     steps=  123 RMS= 0.66678E-02 Markov E=    -120.817810112357     t=     2220.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36523 E=    -119.938358599438     steps=  118 RMS= 0.79524E-02 Markov E=    -120.817810112357     t=     2220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36524 E=    -120.272060079822     steps=   71 RMS= 0.78165E-02 Markov E=    -120.817810112357     t=     2220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36525 E=    -120.174222105603     steps=   99 RMS= 0.57495E-02 Markov E=    -120.817810112357     t=     2220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36526 E=    -120.816802925898     steps=  101 RMS= 0.66325E-02 Markov E=    -120.817810112357     t=     2221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36527 E=    -119.988505280016     steps=  174 RMS= 0.69444E-02 Markov E=    -120.816802925898     t=     2221.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36528 E=    -120.816442209481     steps=   86 RMS= 0.71301E-02 Markov E=    -120.816802925898     t=     2221.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36529 E=    -119.655209561564     steps=  167 RMS= 0.69321E-02 Markov E=    -120.816442209481     t=     2221.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36530 E=    -119.895392917190     steps=  183 RMS= 0.74947E-02 Markov E=    -120.816442209481     t=     2221.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36531 E=    -119.162957666905     steps=  150 RMS= 0.45419E-02 Markov E=    -120.816442209481     t=     2221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36532 E=    -120.176660160787     steps=   62 RMS= 0.74159E-02 Markov E=    -120.816442209481     t=     2221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36533 E=    -120.202279082304     steps=   78 RMS= 0.70032E-02 Markov E=    -120.816442209481     t=     2221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36534 E=    -119.288270662411     steps=  121 RMS= 0.64760E-02 Markov E=    -120.816442209481     t=     2221.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36535 E=    -119.803405812622     steps=  101 RMS= 0.70299E-02 Markov E=    -120.816442209481     t=     2221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36536 E=    -120.482412618108     steps=   67 RMS= 0.76746E-02 Markov E=    -120.816442209481     t=     2221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36537 E=    -118.962576578006     steps=  118 RMS= 0.63313E-02 Markov E=    -120.816442209481     t=     2221.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36538 E=    -118.912029592830     steps=  183 RMS= 0.71353E-02 Markov E=    -120.816442209481     t=     2221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36539 E=    -120.560682281800     steps=   71 RMS= 0.76719E-02 Markov E=    -120.816442209481     t=     2221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36540 E=    -120.817333424306     steps=   83 RMS= 0.77197E-02 Markov E=    -120.816442209481     t=     2221.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36541 E=    -120.819544084141     steps=   71 RMS= 0.65046E-02 Markov E=    -120.817333424306     t=     2221.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36542 E=    -120.819482419634     steps=   62 RMS= 0.64396E-02 Markov E=    -120.819544084141     t=     2222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36543 E=    -120.820102570394     steps=   75 RMS= 0.65761E-02 Markov E=    -120.819482419634     t=     2222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36544 E=    -120.827963163098     steps=   82 RMS= 0.74880E-02 Markov E=    -120.820102570394     t=     2222.1
guidesymopt> initial guidesym value for identity orientation=    -20.16536083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35843970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19860337     iterations=    20 aa     0.405235        -2.37979         1.53192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53075068     iterations=    20 aa      2.24039         1.51239         1.36007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64442759     iterations=    10 aa      1.08669        0.607869         2.37562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32426192     iterations=    10 aa     -1.39337         2.36598        -1.78938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02663183     iterations=    10 aa     0.390219         1.88550        -1.31888    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77744832     iterations=    14 aa      1.07823       -0.113846E-01    -1.56338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14179439     iterations=     7 aa      1.01151       -0.554275       -0.247863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22961056     iterations=     8 aa    -0.115866         2.28281        -1.99551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58575385     iterations=    12 aa    -0.545515       -0.646804        0.412236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37841712     iterations=    21 aa     -1.69066        0.729616        -2.03082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53075068     iterations=     9 aa    -0.951089        0.270320         1.05507    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21152800     iterations=    10 aa      1.74559        0.164102        0.610077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12056525     iterations=     8 aa    -0.474828         1.82136        -2.28941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16164939     iterations=    18 aa      2.34896        -1.21205        -1.56937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37785271     iterations=    10 aa     0.140871        0.123894        0.253221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20264395     iterations=     7 aa      1.14864       -0.876218         1.22629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21152800     iterations=    21 aa      1.53326         1.19966         1.40319    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77744832     iterations=    16 aa     -1.15006        -1.86199        0.196023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22961056     iterations=    18 aa     -1.48857       -0.996157        0.912289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64442759     iterations=    13 aa     0.570401       -0.747262       -0.215024    
guidesymopt> BEST orientation guidesym value     -20.77744832     for aa     -1.150059759        -1.861987967        0.1960231075     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8279632     RMS=    0.7487968621E-02
guidesymcheck> mean and sd:         0.4528600871        0.3404345863 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4567461747        0.3587455555 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36545 E=    -120.118993445216     steps=  116 RMS= 0.75625E-02 Markov E=    -120.827963163098     t=     2222.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36546 E=    -120.820513646006     steps=   94 RMS= 0.79459E-02 Markov E=    -120.827963163098     t=     2222.2
guidesymopt> initial guidesym value for identity orientation=    -20.14140850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52743457    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57467858     iterations=    14 aa      2.12483        0.924135       -0.241674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09748532     iterations=    15 aa     -1.27243         2.26563        0.686200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23972240     iterations=    10 aa    -0.578533         1.48850        -1.42462    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52743457     iterations=    13 aa      2.41057        0.436020         1.06253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34212353     iterations=    11 aa     -1.97394         2.39289       -0.298421    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78441235     iterations=    20 aa     -1.61869        -1.45209       -0.107592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19746570     iterations=    10 aa     0.622358         1.44248        -1.19904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57467858     iterations=    14 aa      1.00342         2.13166        0.487202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57467858     iterations=    12 aa      2.20490        0.744991       -0.326678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40264767     iterations=    12 aa    -0.952626        -1.07506       -0.794866E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88606708     iterations=     8 aa    -0.945385E-01    0.388572        -2.65634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34212353     iterations=     8 aa     0.205657       -0.115553        -2.13299    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78441235     iterations=    13 aa    -0.331807         1.10298         1.88456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52743457     iterations=    12 aa    -0.270933        -2.34915       -0.889519    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78441235     iterations=     9 aa     -1.01593         1.01092         2.72091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66270582     iterations=    12 aa     -2.32152        -1.08112         1.22823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52743457     iterations=     7 aa    -0.397081        0.863472       -0.538118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08568672     iterations=     6 aa     0.528191E-01    0.449483        -1.57004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15390159     iterations=     8 aa     0.596756        -1.78254       -0.837468E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78441235     iterations=    24 aa    -0.539126        -2.16364        0.563990    
guidesymopt> BEST orientation guidesym value     -20.78441235     for aa     -1.618685152        -1.452087442       -0.1075924966     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8205136     RMS=    0.7945917351E-02
guidesymcheck> mean and sd:         0.4451152061        0.3334450292 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4462932118        0.3366237034 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36547 E=    -119.292375756310     steps=   84 RMS= 0.71620E-02 Markov E=    -120.820513646006     t=     2222.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36548 E=    -120.095570527924     steps=  149 RMS= 0.68294E-02 Markov E=    -120.820513646006     t=     2222.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36549 E=    -119.571780090786     steps=  156 RMS= 0.72260E-02 Markov E=    -120.820513646006     t=     2222.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36550 E=    -119.699737998673     steps=  151 RMS= 0.73560E-02 Markov E=    -120.820513646006     t=     2222.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36551 E=    -120.827050601531     steps=   59 RMS= 0.69684E-02 Markov E=    -120.820513646006     t=     2222.6
guidesymopt> initial guidesym value for identity orientation=    -20.12839568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36006512    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02707618     iterations=    12 aa      1.53102         1.40235         2.38624    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50247679     iterations=    10 aa     -1.05074        0.193758E-01     1.52300    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50247679     iterations=    13 aa     0.968474        -1.99354       -0.301459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12719526     iterations=    12 aa    -0.331079         1.94094        -2.40526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04813195     iterations=     7 aa     0.626894         1.05818       -0.662036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17543259     iterations=    11 aa    -0.165271E-01   -0.491478         1.27536    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70357580     iterations=     6 aa     0.182557       -0.978278        -1.09315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02707618     iterations=    11 aa     -1.40657        -1.42327        -2.29538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58245678     iterations=    13 aa     0.740939        -1.02990         2.84161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32859650     iterations=    10 aa    -0.568405E-01    0.236302         2.50282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16854304     iterations=     8 aa     -1.65663       -0.215537         2.16682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12719526     iterations=     8 aa     -1.33627       -0.316206        0.142209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16854304     iterations=     9 aa     -2.51179       -0.734612        -1.94342    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81016632     iterations=     9 aa     -1.57551        -1.49498       -0.779666E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22136918     iterations=    12 aa     0.868575        -1.33503        0.763591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02707618     iterations=     7 aa    -0.618871         1.62558       -0.538165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70357580     iterations=    10 aa    -0.157698        -1.06782        -1.69313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70357580     iterations=     9 aa     0.757159         2.35893        -1.11661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40995842     iterations=    11 aa     -1.68458        0.759005        -2.05398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70357580     iterations=    17 aa     -1.64473         1.46293        0.741554E-01
guidesymopt> BEST orientation guidesym value     -20.81016632     for aa     -1.575511023        -1.494979041       -0.7796662471E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8270506     RMS=    0.6968435046E-02
guidesymcheck> mean and sd:         0.4436807417        0.3375836909 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4469442391        0.3438513620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36552 E=    -119.956619992481     steps=  124 RMS= 0.71922E-02 Markov E=    -120.827050601531     t=     2222.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36553 E=    -119.450431619380     steps=  110 RMS= 0.78531E-02 Markov E=    -120.827050601531     t=     2222.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36554 E=    -120.139788259523     steps=   84 RMS= 0.72952E-02 Markov E=    -120.827050601531     t=     2222.8
guidesymopt> initial guidesym value for identity orientation=    -20.13439737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33613244    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50809308     iterations=     9 aa     0.388611         2.05206        0.850397    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88433579     iterations=    20 aa     -2.40511        0.739405        -1.13907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03529254     iterations=    11 aa    -0.705819         2.17875        -1.22007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95916205     iterations=    10 aa     0.758956        0.133635       -0.222027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00148397     iterations=     9 aa     -1.61987         1.80329        -2.10841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50800787     iterations=     9 aa     -1.13304         2.45115         1.23559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38928582     iterations=    10 aa      2.38378       -0.962743        -1.44451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14357753     iterations=    12 aa      1.43319        0.407198        0.498780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03529254     iterations=     7 aa     0.152792         2.52809        -1.54980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71693860     iterations=    13 aa    -0.617860         2.17237       -0.544088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14357753     iterations=     9 aa      1.16534         1.10572         1.26190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71693860     iterations=    15 aa     0.769297       -0.545940        0.335630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33613244     iterations=    10 aa     0.310597         1.74131        0.719810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55802749     iterations=    20 aa     -1.60246        -2.24599        -1.26213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06173310     iterations=    12 aa    -0.855166       -0.586205        -2.30973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55802749     iterations=    23 aa     0.508250         1.01735        -2.36596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00148397     iterations=    11 aa    -0.634854E-01    -1.83817         1.09242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50809308     iterations=     8 aa      1.70767         1.02027       -0.225271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14002890     iterations=     9 aa    -0.990587         1.45417         1.09344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19187521     iterations=     9 aa    -0.345073        0.180013        -1.98755    
guidesymopt> BEST orientation guidesym value     -20.88433579     for aa     -2.405114092        0.7394052148        -1.139073432     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1397883     RMS=    0.7295154679E-02
guidesymcheck> mean and sd:         0.4315005521        0.3617085220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7153664159        1.7153664159       -3.4518584678
guidesymcheck> mean and sd:         0.4078774598        0.3119225906 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36555 E=    -119.496929567977     steps=  125 RMS= 0.79135E-02 Markov E=    -120.139788259523     t=     2222.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36556 E=    -119.802031678943     steps=  101 RMS= 0.77171E-02 Markov E=    -120.139788259523     t=     2223.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36557 E=    -118.686883038069     steps=   91 RMS= 0.78399E-02 Markov E=    -120.139788259523     t=     2223.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36558 E=    -119.109558633452     steps=   80 RMS= 0.73733E-02 Markov E=    -120.139788259523     t=     2223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36559 E=    -119.490248826817     steps=  104 RMS= 0.51794E-02 Markov E=    -120.139788259523     t=     2223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36560 E=    -120.089115429730     steps=  164 RMS= 0.59325E-02 Markov E=    -120.139788259523     t=     2223.2
guidesymopt> initial guidesym value for identity orientation=    -20.28039879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51707852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37523688     iterations=    13 aa     -3.13999        0.713477       -0.107586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34077228     iterations=     7 aa    -0.179228       -0.206589        0.679491    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76550721     iterations=    19 aa      1.84911        -1.49428        0.316787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32237512     iterations=     8 aa     0.161268        -1.64089       -0.576461E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40687971     iterations=    20 aa     -2.54201       -0.719408       -0.905020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34077228     iterations=    11 aa      2.89695       -0.328570       -0.230897    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76550721     iterations=    15 aa    -0.923770        0.167519E-01     1.85878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47536849     iterations=    17 aa     0.731198        -1.82726       -0.467619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51165816     iterations=    19 aa    -0.507963        -1.25896        0.449134    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76550721     iterations=    12 aa     0.910996        -2.17783       -0.164002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20934818     iterations=     7 aa     -2.38166         1.51541        0.103844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51165816     iterations=    17 aa     -1.81613         1.56850         1.90457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50737087     iterations=     9 aa     -1.19495        0.324868        -1.70295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25813208     iterations=     7 aa    -0.427705        -1.86078       -0.787034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40687971     iterations=    10 aa     -1.04942        0.316476         2.80368    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97839050     iterations=    10 aa      1.06461       -0.417930        -1.96774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28243150     iterations=     8 aa     -2.03167       -0.215561        0.383653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76714693     iterations=    19 aa     0.475819       -0.831619       -0.447525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36867864     iterations=     9 aa      1.80935        -1.26452       -0.150038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20934818     iterations=     7 aa     0.374631        0.289542         2.86605    
guidesymopt> BEST orientation guidesym value     -20.97839050     for aa      1.064609133       -0.4179301121        -1.967736086     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0891154     RMS=    0.5932484130E-02
guidesymcheck> mean and sd:         0.4678927955        0.3804725761 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9606506792        1.9606506792       -3.7790467337
guidesymcheck> mean and sd:         0.4194831471        0.3055069770 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36561 E=    -119.949189504362     steps=   99 RMS= 0.59460E-02 Markov E=    -120.089115429730     t=     2223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36562 E=    -120.094136475588     steps=   60 RMS= 0.61497E-02 Markov E=    -120.089115429730     t=     2223.3
guidesymopt> initial guidesym value for identity orientation=    -20.25416179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64916661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35898370     iterations=    11 aa      3.18353        0.251176        0.115718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35187989     iterations=     7 aa     0.577547       -0.697464        -1.33127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35898370     iterations=     8 aa     0.784741E-01    0.503925E-01   -0.876499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55735894     iterations=    20 aa     0.127469E-01     1.63285        0.270877E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49120781     iterations=    14 aa    -0.321561E-01    -2.33932       -0.959989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55735894     iterations=     7 aa    -0.183863        -1.49949       -0.154960    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78857642     iterations=    11 aa      2.39286       -0.113852       -0.634783    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97553609     iterations=    20 aa     -1.67350        -1.43273        0.147481E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46526269     iterations=    19 aa     0.759541       -0.261064        -2.10311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72150500     iterations=    26 aa      2.46649         1.63634        -1.50136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35931608     iterations=     7 aa     0.184839E-01   -0.363934         2.27921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60970108     iterations=    10 aa    -0.730252        0.385506        0.963947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55735894     iterations=    13 aa    -0.289704        -1.48666       -0.267890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55956202     iterations=     8 aa     -1.10405       -0.378585E-03     1.75865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64916661     iterations=    10 aa     0.828296       -0.956020         2.22465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36356306     iterations=    12 aa     0.940539        0.177102        -2.24103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35898370     iterations=     8 aa     0.630235E-01    0.655500E-01   -0.408422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25119085     iterations=    11 aa     0.954260       -0.749185         1.08511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54800776     iterations=     8 aa      1.84080        -1.91193        -1.57582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35898370     iterations=    10 aa     0.120035       -0.761981E-01    -3.14680    
guidesymopt> BEST orientation guidesym value     -20.97553609     for aa     -1.673499845        -1.432732930        0.1474810734E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0941365     RMS=    0.6149678423E-02
guidesymcheck> mean and sd:         0.4619561315        0.3576676235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6015461204        1.6015461204       -3.6692904011
guidesymcheck> mean and sd:         0.4916054216        0.3977290269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1000915017        2.7968340060       -3.8042706200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36563 E=    -120.466379240226     steps=   73 RMS= 0.46334E-02 Markov E=    -120.094136475588     t=     2223.4
guidesymopt> initial guidesym value for identity orientation=    -20.29778992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68552577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38320078     iterations=    14 aa     0.787910       -0.987978        -1.41519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45417768     iterations=    20 aa      1.84448       -0.618760        0.339132    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57997651     iterations=    10 aa      1.56061         1.03702        -1.55540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58336764     iterations=    11 aa      1.19085        -1.07750         2.20958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29388411     iterations=    13 aa     0.502454       -0.147842         1.70670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60149763     iterations=    20 aa    -0.983305        0.411323        -2.05289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23990669     iterations=    12 aa      1.19128        -1.91737         1.69457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45063711     iterations=    14 aa    -0.209966        -2.31079       -0.621371    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50783163     iterations=    16 aa     0.587744         1.08410        -2.44458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46132190     iterations=     7 aa      1.21922         1.74864        0.509281    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68552577     iterations=     6 aa    -0.572373       -0.791803       -0.135469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46132190     iterations=    10 aa     0.337437        -1.32682         2.26239    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85011584     iterations=    18 aa     -1.93688        -1.06857       -0.198881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72458588     iterations=     9 aa     0.956576       -0.595839        0.171350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48290630     iterations=    14 aa      2.14457       -0.548927        0.774038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39403379     iterations=    21 aa    -0.100467        -2.31877         2.01860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39403379     iterations=    11 aa    -0.478574        -2.11398         1.83808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40090833     iterations=     8 aa     0.695317E-01    0.465077E-01    -1.75575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57997651     iterations=    13 aa     -1.81050        0.677243         1.69095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29229128     iterations=    12 aa     -2.55785       -0.755525       -0.590074    
guidesymopt> BEST orientation guidesym value     -20.85011584     for aa     -1.936880301        -1.068571017       -0.1988809109     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4663792     RMS=    0.4633426893E-02
guidesymcheck> mean and sd:         0.4858693824        0.3985203334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.0587449481        2.0587449481       -3.5824733138
guidesymcheck> mean and sd:         0.5009016628        0.4084577436 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.2100305672        3.1147974878       -3.9338545787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36564 E=    -119.938771443037     steps=   76 RMS= 0.77446E-02 Markov E=    -120.466379240226     t=     2223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36565 E=    -119.231255988198     steps=   88 RMS= 0.78997E-02 Markov E=    -120.466379240226     t=     2223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36566 E=    -120.091954414247     steps=  115 RMS= 0.73919E-02 Markov E=    -120.466379240226     t=     2223.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36567 E=    -118.945074043028     steps=  102 RMS= 0.74229E-02 Markov E=    -120.466379240226     t=     2223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36568 E=    -119.764208510161     steps=   80 RMS= 0.62388E-02 Markov E=    -120.466379240226     t=     2223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36569 E=    -119.874201311466     steps=   81 RMS= 0.69504E-02 Markov E=    -120.466379240226     t=     2223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36570 E=    -119.639794435679     steps=  135 RMS= 0.56702E-02 Markov E=    -120.466379240226     t=     2223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36571 E=    -119.945115112763     steps=   77 RMS= 0.70121E-02 Markov E=    -120.466379240226     t=     2223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36572 E=    -119.664981051465     steps=   92 RMS= 0.72602E-02 Markov E=    -120.466379240226     t=     2223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36573 E=    -119.531070842194     steps=   81 RMS= 0.71055E-02 Markov E=    -120.466379240226     t=     2224.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36574 E=    -119.515761179120     steps=   59 RMS= 0.78996E-02 Markov E=    -120.466379240226     t=     2224.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36575 E=    -119.504773038840     steps=   82 RMS= 0.77835E-02 Markov E=    -120.466379240226     t=     2224.1
guidesymopt> initial guidesym value for identity orientation=    -20.05018508    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55500894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60608477     iterations=    10 aa     -2.28792        0.707372        -1.07791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39200741     iterations=    16 aa     -2.06866        0.491038         1.91417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30877085     iterations=    11 aa     0.636292       -0.752946        -2.46153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35368598     iterations=     8 aa     0.553037         1.16756         1.73459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35368598     iterations=    16 aa    -0.559996        -2.31332         1.37067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32523347     iterations=    13 aa      2.41292         1.09728         1.37421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36487065     iterations=     9 aa      1.58706       -0.602165         1.66589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92952777     iterations=     7 aa    -0.326514       -0.657511         2.94897    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14847662     iterations=     8 aa    -0.463867        0.193478        -2.20593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20426559     iterations=     7 aa      2.48230        0.663016       -0.702654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19011737     iterations=    12 aa     0.469436        0.577311       -0.486231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14847662     iterations=    14 aa    -0.431164       -0.396339E-01    -1.25081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21596437     iterations=     8 aa     0.583558         1.25026        0.521919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39200741     iterations=     5 aa      1.76148       -0.617772         1.93046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94307095     iterations=    14 aa      2.04407         1.85291        0.523473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20426559     iterations=     8 aa    -0.240845       -0.673238        0.270118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54526253     iterations=    19 aa     0.451331        -1.08612       -0.954037    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45387606     iterations=     9 aa     0.873305        0.514731         2.31532    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60608477     iterations=    12 aa    -0.889655         1.14481         2.70830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33243487     iterations=    12 aa      1.16420         1.43276        -2.76602    
guidesymopt> BEST orientation guidesym value     -20.60608477     for aa    -0.8896547781         1.144805690         2.708303911     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5047730     RMS=    0.7783510880E-02
guidesymcheck> mean and sd:         0.5451164422        0.4399386229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.0824575673        2.0824575673       -3.7221998829
guidesymcheck> mean and sd:         0.4930657859        0.3620856776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7834237725        2.3884760533       -3.3684795450
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36576 E=    -120.526499711265     steps=  120 RMS= 0.76462E-02 Markov E=    -119.504773038840     t=     2224.2
guidesymopt> initial guidesym value for identity orientation=    -20.57239017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81722063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81722063     iterations=    26 aa     0.106552        -2.31223        0.779449    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84865339     iterations=    16 aa     -1.37337         2.00749         1.33896    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66113408     iterations=    12 aa     0.454036         1.37018        -1.92671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80308372     iterations=     8 aa     -1.23606        -2.40824        -1.18102    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97512552     iterations=    21 aa     0.356521        -1.04234       -0.931388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61357592     iterations=     8 aa      1.20222        -1.15883         1.07246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66113408     iterations=    21 aa      1.44998        -1.30977        0.438274E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43630222     iterations=     8 aa     -2.60860       -0.918964        -1.27860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45873966     iterations=     7 aa     -1.68336        0.286356E-02     2.16336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43630222     iterations=    11 aa     0.136285        -2.27270       -0.175520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81722063     iterations=    11 aa     -2.40496        0.143242        -1.00711    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97512552     iterations=     9 aa     0.306915        -1.06766        -1.02017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81722063     iterations=    14 aa     0.933539        -2.27638         1.09864    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97512552     iterations=    14 aa    -0.711584E-01     2.23982       -0.951584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49422278     iterations=    17 aa    -0.876871        -2.04369         1.46380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29214702     iterations=    12 aa      2.76265       -0.879377        0.556441    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44728576     iterations=     8 aa    -0.985836       -0.736051        -2.45716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60876222     iterations=    13 aa     0.779084E-01    0.116578        0.866585    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97512552     iterations=    15 aa     -2.23506       -0.238325        0.969573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28329538     iterations=     6 aa    -0.812809       -0.600706         1.40073    
guidesymopt> BEST orientation guidesym value     -20.97512552     for aa     0.3565208110        -1.042336544       -0.9313881997     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5264997     RMS=    0.7646166059E-02
guidesymcheck> mean and sd:         0.4843727711        0.4319755894 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.3356142001        2.3356142001       -3.5659742862
guidesymcheck> mean and sd:         0.4590076554        0.3721730423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6434519768        1.8235543253       -3.0217150711
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36577 E=    -120.512402251182     steps=   65 RMS= 0.76329E-02 Markov E=    -120.526499711265     t=     2224.3
guidesymopt> initial guidesym value for identity orientation=    -20.61638273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79045589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40142825     iterations=     8 aa      1.33997        0.514904       -0.147307    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79045589     iterations=     9 aa     0.751494        -1.04183        -3.11369    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01559423     iterations=    10 aa     0.324367        -1.03663       -0.963828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46688205     iterations=    11 aa     -2.97416        0.790444        0.415121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85773475     iterations=    10 aa    -0.692202        0.491780        0.136276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40142825     iterations=    12 aa      1.44956        0.160975       -0.567201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43283191     iterations=     9 aa    -0.764197        0.851129        -1.15815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63526528     iterations=     9 aa     -1.15214       -0.724653         1.81842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79045589     iterations=    14 aa     -2.45652        0.954967       -0.970528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75332554     iterations=    17 aa     0.804313        -1.91112       -0.295903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40142825     iterations=    16 aa    -0.124891        -1.97123         1.49435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52029822     iterations=     8 aa     0.527612        -2.40283       -0.260497    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01559423     iterations=    22 aa    -0.997149         1.88226       -0.416303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59873071     iterations=     8 aa      1.46374         1.03957        -1.59149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55708935     iterations=    13 aa     0.786824         1.16961        -1.42018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54269806     iterations=    11 aa     -1.75740        -1.31874        -1.92403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59054251     iterations=    12 aa      1.70874       -0.579765         1.75411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54269806     iterations=     7 aa      1.24378        -1.17987        0.500400    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01559423     iterations=    14 aa     0.944298       -0.463561        0.505753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75332554     iterations=     8 aa     0.789807         1.13688        -2.18493    
guidesymopt> BEST orientation guidesym value     -21.01559423     for aa     0.9442984323       -0.4635612222        0.5057532326     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5124023     RMS=    0.7632863672E-02
guidesymcheck> mean and sd:         0.4737143856        0.3922234647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9164465392        1.9164465392       -3.5490091038
guidesymcheck> mean and sd:         0.4367116355        0.3212205731 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36578 E=    -119.317704046027     steps=   94 RMS= 0.78014E-02 Markov E=    -120.512402251182     t=     2224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36579 E=    -120.397006472698     steps=   68 RMS= 0.71573E-02 Markov E=    -120.512402251182     t=     2224.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36580 E=    -120.274765036020     steps=  130 RMS= 0.71182E-02 Markov E=    -120.512402251182     t=     2224.4
guidesymopt> initial guidesym value for identity orientation=    -20.12731871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56281887    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66261364     iterations=     8 aa     0.548648       -0.481892        0.627066E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32743052     iterations=    13 aa      1.36837       -0.647924         2.79335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28916396     iterations=     7 aa    -0.661290        0.621235        0.880912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54187689     iterations=    10 aa      1.99106        0.524401       -0.308917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45458222     iterations=    20 aa    -0.897948        -1.14058         2.92462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28916396     iterations=     7 aa     0.926914        0.680528        -2.35442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25292299     iterations=     9 aa    -0.112206        0.286549         3.12928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63624913     iterations=    12 aa    -0.891794        -2.08303        0.523858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07986587     iterations=     6 aa    -0.903503        -1.34350        0.743255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54187689     iterations=    28 aa      1.91723        0.724572       -0.180087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44151368     iterations=     9 aa      1.25337         1.38590       -0.255621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59962756     iterations=     7 aa     0.928190        0.184481        -1.36292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06364727     iterations=    18 aa      1.75884         1.68336        0.790706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45458222     iterations=    21 aa    -0.437565        -2.42035        -1.03384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27714691     iterations=    13 aa     0.767734       -0.452687         2.63649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19351885     iterations=    13 aa     -1.09582        -2.19748         1.38137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57521892     iterations=    16 aa     -1.13828       -0.163359       -0.995666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44151368     iterations=    16 aa     -1.15586         1.83358         1.44887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24178954     iterations=    28 aa     -1.78593       -0.356161         2.32383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57521892     iterations=    12 aa    -0.289525        -1.12657         1.10638    
guidesymopt> BEST orientation guidesym value     -20.66261364     for aa     0.5486476408       -0.4818916999        0.6270663805E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2747650     RMS=    0.7118237863E-02
guidesymcheck> mean and sd:         0.4771782862        0.3523872408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7437508868        1.7437508868       -3.6079604477
guidesymcheck> mean and sd:         0.4861099367        0.3515403598 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5420257815        2.0937199809       -3.4467438222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36581 E=    -119.601096649895     steps=   81 RMS= 0.74145E-02 Markov E=    -120.274765036020     t=     2224.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36582 E=    -119.942538574532     steps=   93 RMS= 0.64598E-02 Markov E=    -120.274765036020     t=     2224.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36583 E=    -119.790087869558     steps=  117 RMS= 0.59306E-02 Markov E=    -120.274765036020     t=     2224.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36584 E=    -119.316885278871     steps=  102 RMS= 0.63272E-02 Markov E=    -120.274765036020     t=     2224.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36585 E=    -119.922629085938     steps=  115 RMS= 0.65452E-02 Markov E=    -120.274765036020     t=     2224.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36586 E=    -120.401011415174     steps=   92 RMS= 0.76470E-02 Markov E=    -120.274765036020     t=     2224.8
guidesymopt> initial guidesym value for identity orientation=    -20.17596745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66853708    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43124250     iterations=    11 aa     0.873362E-01    0.856813        -1.40171    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71513225     iterations=    22 aa     0.841228        0.974667E-01     1.65539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46489680     iterations=    14 aa     0.108878        0.475282         1.06425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56184028     iterations=    12 aa      1.32914        0.481061        0.599252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45392656     iterations=     9 aa     0.427518        -2.03471       -0.931193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65179530     iterations=    11 aa     0.800482        0.197059       -0.897348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38748715     iterations=     8 aa    -0.811096E-01    -1.68370       -0.712366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56184028     iterations=    18 aa     0.618165        -1.59191        -1.90463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30195405     iterations=     6 aa      2.56261        -1.53974       -0.469250    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71513225     iterations=     8 aa     -1.25442         2.05658       -0.247587    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71513225     iterations=    15 aa    -0.662910       -0.857274        -2.75036    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80464443     iterations=    11 aa     0.508312       -0.815238       -0.455074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40625196     iterations=     9 aa     0.871449E-02     1.04448        -1.78885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29149554     iterations=    14 aa      2.33876         1.26612        -1.57759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59599472     iterations=    12 aa      2.06881        0.146494       -0.520344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46489680     iterations=     6 aa     0.185831        0.436839        0.717165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66853708     iterations=     7 aa     0.910870        0.219485        -1.21662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47236575     iterations=    11 aa      2.10381        0.490602        -1.84575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66853708     iterations=    13 aa     0.551132        -2.38978        0.904548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70012119     iterations=    14 aa      1.47051         1.38157        0.480665E-01
guidesymopt> BEST orientation guidesym value     -20.80464443     for aa     0.5083115626       -0.8152378865       -0.4550741897     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4010114     RMS=    0.7646953193E-02
guidesymcheck> mean and sd:         0.4313114869        0.2793118436 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4669649086        0.3273368104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36587 E=    -119.976540898835     steps=   92 RMS= 0.69932E-02 Markov E=    -120.401011415174     t=     2224.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36588 E=    -119.996678031723     steps=  132 RMS= 0.62132E-02 Markov E=    -120.401011415174     t=     2225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36589 E=    -119.743398419009     steps=  120 RMS= 0.58309E-02 Markov E=    -120.401011415174     t=     2225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36590 E=    -117.576935563616     steps=   75 RMS= 0.75793E-02 Markov E=    -120.401011415174     t=     2225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36591 E=    -120.152637721631     steps=   94 RMS= 0.70070E-02 Markov E=    -120.401011415174     t=     2225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36592 E=    -120.587865986102     steps=  112 RMS= 0.72732E-02 Markov E=    -120.401011415174     t=     2225.2
guidesymopt> initial guidesym value for identity orientation=    -20.22933084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76670173    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02033685     iterations=     8 aa    -0.125414E-01    -1.06711        -1.41861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22908752     iterations=    11 aa      1.59150        -1.91512        0.620350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60027348     iterations=    22 aa     0.862532       -0.645372        -2.17396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02033685     iterations=    21 aa     0.929364       -0.365779        0.792393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15224537     iterations=     9 aa     -1.11402        -1.02193         1.85274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76670173     iterations=     9 aa      2.27963        0.225474       -0.675649    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02033685     iterations=    13 aa     0.862727         2.31392        -1.17223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22753920     iterations=    11 aa     -3.03513        0.781549        0.436899    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02033685     iterations=    12 aa      1.01572       -0.183468         1.15008    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02033685     iterations=     8 aa      1.11327        0.189525         1.77354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56584158     iterations=    32 aa    -0.579009        0.551121        0.426542E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39178466     iterations=    10 aa      1.35260        0.531461        0.881572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31723589     iterations=     7 aa     -1.93106        0.750909        0.999907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52655817     iterations=    14 aa      2.03579       -0.843553        0.487554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30832321     iterations=    12 aa      1.78105        -2.02464        0.126525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54507860     iterations=    17 aa     0.528885E-01   -0.824386        -1.47671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54507860     iterations=    11 aa     -1.22351        -2.92362         1.17642    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02033685     iterations=    11 aa     0.980310       -0.266019        0.993178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20989363     iterations=    12 aa    -0.445664         1.90657        0.308080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54507860     iterations=     9 aa     0.428233       -0.622115       -0.455923    
guidesymopt> BEST orientation guidesym value     -21.02033685     for aa      1.113273940        0.1895249127         1.773535909     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5878660     RMS=    0.7273151998E-02
guidesymcheck> mean and sd:         0.4364274410        0.3834100463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9476328104        1.9476328104       -3.2317511146
guidesymcheck> mean and sd:         0.4563333078        0.3818937331 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36593 E=    -120.637306464895     steps=   81 RMS= 0.77039E-02 Markov E=    -120.587865986102     t=     2225.3
guidesymopt> initial guidesym value for identity orientation=    -20.35899106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84976160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33394973     iterations=    11 aa    -0.449033        0.169363         1.39084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25562494     iterations=    13 aa      2.76009         1.22322         1.43912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48700147     iterations=     8 aa      2.29727       -0.769583        -1.68289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26164887     iterations=    10 aa     0.497646E-01    -1.57874        0.241275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15350231     iterations=     8 aa     0.905134        -1.79154         1.55197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13313299     iterations=    11 aa      1.45410        -1.22875       -0.513655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35067292     iterations=     7 aa    -0.581655       -0.590101        0.662300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60925958     iterations=    20 aa     0.241281        0.861725         1.18826    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84976160     iterations=    15 aa    -0.946636       -0.203310       -0.961506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24340835     iterations=    15 aa      1.19495        0.840205E-01    0.779330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13313299     iterations=     6 aa    -0.721051        -2.39073        -1.83935    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08452728     iterations=     4 aa      1.03050       -0.119951         1.24693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41886268     iterations=    14 aa      1.26225        -2.36174        -1.60483    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08452728     iterations=     9 aa    -0.115270        -1.08495        -1.60732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41886268     iterations=    15 aa     -1.04351       -0.300832       -0.344052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48700147     iterations=     8 aa     0.184798        -1.29025         1.09382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59908532     iterations=    41 aa    -0.740641         1.12387         2.92293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48719009     iterations=    17 aa    -0.666656        0.745054       -0.412562E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00368387     iterations=    11 aa      2.12531         1.35813        0.649411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33394973     iterations=    10 aa     0.241428        0.461013        -1.93275    
guidesymopt> BEST orientation guidesym value     -21.08452728     for aa    -0.1152703578        -1.084949671        -1.607321442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6373065     RMS=    0.7703907571E-02
guidesymcheck> mean and sd:         0.4241906848        0.3839543779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9945657373        1.9945657373       -3.1844382601
guidesymcheck> mean and sd:         0.4392130850        0.3785035555 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36594 E=    -120.655729802364     steps=   88 RMS= 0.41459E-02 Markov E=    -120.637306464895     t=     2225.4
guidesymopt> initial guidesym value for identity orientation=    -20.33970889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89778144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26577935     iterations=     7 aa     -1.46969         1.01232        0.193051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58174174     iterations=     9 aa      1.84973        -1.10327        0.346937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18111468     iterations=    13 aa      1.66320        -1.11546        -2.36151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26577935     iterations=     9 aa    -0.496679E-01    -1.51862        -1.43008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58174174     iterations=     9 aa    -0.621396        0.794550       -0.133102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56560262     iterations=    14 aa    -0.472908        -2.28293        0.646722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32884290     iterations=     8 aa    -0.579807       -0.247811         2.84832    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10566084     iterations=    21 aa     -1.92608        -2.06220         1.47751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58174174     iterations=    14 aa     -1.17270       -0.736890         2.47315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56560262     iterations=    14 aa     0.503339        0.749315        0.426274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32884290     iterations=    14 aa     0.306555        -2.71686       -0.237684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89778144     iterations=    13 aa    -0.663123         2.39576         1.12810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56560262     iterations=    10 aa    -0.734457         1.03116         2.61391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89778144     iterations=    13 aa      2.35047       -0.628371        -1.04044    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10566084     iterations=    16 aa      1.15293         2.26899        -1.26292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26574527     iterations=    11 aa     -1.59843       -0.839826        -1.45365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29941106     iterations=    12 aa     0.873606         1.29222         2.33180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56560262     iterations=    19 aa     -2.40409        0.404230       -0.929222    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10566084     iterations=    11 aa     -1.08584         1.90247       -0.288417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33679954     iterations=     6 aa     0.886058        -1.46394        -1.78009    
guidesymopt> BEST orientation guidesym value     -21.10566084     for aa     -1.926084241        -2.062202659         1.477506942     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6557298     RMS=    0.4145850075E-02
guidesymcheck> mean and sd:         0.4400474316        0.3784488441 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4278052391        0.3836491362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0201062240        3.0663109561       -3.2859759391
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36595 E=    -119.768157225250     steps=   90 RMS= 0.68501E-02 Markov E=    -120.655729802364     t=     2225.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36596 E=    -120.654585509077     steps=   77 RMS= 0.70463E-02 Markov E=    -120.655729802364     t=     2225.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36597 E=    -120.257239852089     steps=   94 RMS= 0.79720E-02 Markov E=    -120.654585509077     t=     2225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36598 E=    -120.279545402456     steps=   66 RMS= 0.56414E-02 Markov E=    -120.654585509077     t=     2225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36599 E=    -120.330193479001     steps=   73 RMS= 0.73518E-02 Markov E=    -120.654585509077     t=     2225.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36600 E=    -120.807272910284     steps=   67 RMS= 0.63549E-02 Markov E=    -120.654585509077     t=     2225.7
guidesymopt> initial guidesym value for identity orientation=    -20.49874370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17082445    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17082445     iterations=    10 aa     0.470730         2.17480        0.552867    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17082445     iterations=    14 aa      1.59493         1.47687       -0.137829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30621227     iterations=     9 aa     -1.08193        -1.68727        -1.69960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28815747     iterations=    17 aa     -1.75547       -0.368108        -1.07206    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43561629     iterations=    10 aa    -0.942117       -0.179729        0.486363    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17082445     iterations=    19 aa      2.06364        0.829356       -0.547497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84537516     iterations=     8 aa      2.22647       -0.269356        0.780228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49230418     iterations=     9 aa     0.826816       -0.148630        -2.18853    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17082445     iterations=     9 aa    -0.675197       -0.698939       -0.119160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60418627     iterations=     9 aa      1.32743        0.658776         1.00733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52475568     iterations=    24 aa     -1.80304        -1.48721       -0.449511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58092380     iterations=    10 aa     -1.75973        0.585008         1.73146    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17082445     iterations=    10 aa     -1.01302       -0.225197        -1.18799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84537516     iterations=     8 aa      2.05670       -0.732602        0.535759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37762310     iterations=    13 aa    -0.865178         1.20529        -1.08971    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17082445     iterations=    11 aa      2.23301        -1.49951        -1.41058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84537516     iterations=    20 aa      1.28380        -1.70949       -0.144353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84537516     iterations=    16 aa     -1.06219        0.168019         1.17646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63135373     iterations=    14 aa     -2.34290       -0.620504         1.70754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84537516     iterations=    30 aa     -1.12983       -0.884918         2.59111    
guidesymopt> BEST orientation guidesym value     -21.17082445     for aa     0.4707299500         2.174803542        0.5528671075     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8072729     RMS=    0.6354867068E-02
guidesymcheck> mean and sd:         0.4395012429        0.3262278565 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7286447392        1.7286447392       -3.4694798772
guidesymcheck> mean and sd:         0.4301297893        0.3110846472 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5322241392        1.7652559869       -3.3140296615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36601 E=    -119.797730703358     steps=  110 RMS= 0.64450E-02 Markov E=    -120.807272910284     t=     2225.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36602 E=    -118.163996480163     steps=  170 RMS= 0.75442E-02 Markov E=    -120.807272910284     t=     2225.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36603 E=    -119.576477508399     steps=   98 RMS= 0.69963E-02 Markov E=    -120.807272910284     t=     2226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36604 E=    -119.927252024963     steps=  117 RMS= 0.77493E-02 Markov E=    -120.807272910284     t=     2226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36605 E=    -120.806963372082     steps=   90 RMS= 0.76082E-02 Markov E=    -120.807272910284     t=     2226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36606 E=    -120.807471469268     steps=   66 RMS= 0.57247E-02 Markov E=    -120.806963372082     t=     2226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36607 E=    -120.805821070710     steps=   63 RMS= 0.79695E-02 Markov E=    -120.807471469268     t=     2226.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36608 E=    -120.418797342969     steps=   97 RMS= 0.66634E-02 Markov E=    -120.805821070710     t=     2226.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36609 E=    -120.608045157723     steps=   98 RMS= 0.69500E-02 Markov E=    -120.805821070710     t=     2226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36610 E=    -120.037386715262     steps=   85 RMS= 0.74213E-02 Markov E=    -120.805821070710     t=     2226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36611 E=    -120.089708605455     steps=  160 RMS= 0.73292E-02 Markov E=    -120.805821070710     t=     2226.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36612 E=    -120.425539462581     steps=   88 RMS= 0.71776E-02 Markov E=    -120.805821070710     t=     2226.5
guidesymopt> initial guidesym value for identity orientation=    -20.49596480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11125967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50533014     iterations=     9 aa      1.53166       -0.661677       -0.827479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62684324     iterations=    17 aa     -1.11859        0.866691E-01     2.36704    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66278227     iterations=    10 aa    -0.886494E-01     1.00377         1.69897    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53865493     iterations=     7 aa     0.204717       -0.265872         2.45926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63547977     iterations=     7 aa     -2.82077       -0.264626       -0.448581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05377352     iterations=    15 aa     -1.04423       -0.583342         2.07800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63932601     iterations=    12 aa     0.419301        0.420866       -0.383992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68089425     iterations=    10 aa     0.371085       -0.565609       -0.702878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47010346     iterations=    13 aa     0.933506         1.40780         1.87141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59503023     iterations=    12 aa      1.48211         1.20658         2.38032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44037167     iterations=    10 aa     -2.09224         1.12219        -1.84786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87304938     iterations=     7 aa      2.24285        -1.50681        0.368760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64901115     iterations=     8 aa    -0.369981        -1.22863         1.41689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63547977     iterations=    11 aa     -2.82472       -0.242599       -0.451980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68089425     iterations=    14 aa    -0.310155E-01   -0.777744        -1.88818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44037167     iterations=     8 aa     0.205297         1.35284        0.759849    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11125967     iterations=     8 aa     -1.49046         2.12558         1.39102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05377352     iterations=     7 aa    -0.537882        0.826373       -0.653678    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11125967     iterations=    16 aa      2.02589        0.813946       -0.503678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87304938     iterations=    10 aa     -2.88590        -1.05681       -0.774243    
guidesymopt> BEST orientation guidesym value     -21.11125967     for aa     -1.490460406         2.125584273         1.391015624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4255395     RMS=    0.7177636755E-02
guidesymcheck> mean and sd:         0.4582199836        0.3413066955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6807971985        1.6807971985       -3.6365029454
guidesymcheck> mean and sd:         0.4438794958        0.3209884316 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36613 E=    -119.181202291339     steps=  106 RMS= 0.76883E-02 Markov E=    -120.425539462581     t=     2226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36614 E=    -120.424563752041     steps=   84 RMS= 0.71845E-02 Markov E=    -120.425539462581     t=     2226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36615 E=    -119.799105139072     steps=  107 RMS= 0.77663E-02 Markov E=    -120.424563752041     t=     2226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36616 E=    -120.264872961219     steps=   77 RMS= 0.69459E-02 Markov E=    -120.424563752041     t=     2226.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.50941934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56242691    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.56242691     iterations=    14 aa      2.22554        -1.32892        -1.34794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65959927     iterations=    13 aa     0.791046E-01   -0.321306        0.422510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81298504     iterations=     8 aa    -0.893120        0.742945        0.111713    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56242691     iterations=    14 aa    -0.496728         2.33454         1.06193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51710623     iterations=     9 aa     0.900862         1.33960         1.47713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33181649     iterations=    10 aa      1.26964        -1.52906         1.17202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47245241     iterations=    11 aa      2.35293        -1.30034       -0.252588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47245241     iterations=    10 aa      2.14334         1.74824        0.481636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05938964     iterations=    14 aa     0.457428         2.32573        -1.09788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69876366     iterations=     8 aa    -0.607878         1.82067       -0.133204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69876366     iterations=    10 aa      1.28881       -0.428943         1.42522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54367550     iterations=    11 aa    -0.871341        0.335825       -0.532458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65959927     iterations=    10 aa     0.436593         2.78343       -0.853241E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74889329     iterations=    10 aa     -1.79528       -0.555413       -0.187288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64038496     iterations=     9 aa      1.47027         1.14125         2.34489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54367550     iterations=     8 aa    -0.457024         1.00885        -1.95074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03690607     iterations=    15 aa     0.926123         1.14833        -2.93460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64038496     iterations=    10 aa     0.773950        -1.09544       -0.235579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66458058     iterations=     9 aa     -1.09246        0.926597        0.947719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03690607     iterations=    21 aa    -0.830815        0.421245        0.240005    
guidesymopt> BEST orientation guidesym value     -21.56242691     for aa      2.225540935        -1.328923188        -1.347943323     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2648730     RMS=    0.6945907275E-02
guidesymcheck> mean and sd:         0.4101892957        0.3408897191 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4118624512        0.3798554540 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.6425364347        1.7558550328       -3.3695110977
      46        1.8771816496        1.9857742157       -3.5962234629
guidesymcheck> suggest replacing atom       46 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36617 E=     -119.6163435610 steps=   67 RMS= 0.68301E-02                               t=     2226.8
guidesymcheck> suggest replacing atom       27 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36618 E=     -119.4200385073 steps=   66 RMS= 0.77430E-02                               t=     2226.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36619 E=    -119.280074552945     steps=   97 RMS= 0.53328E-02 Markov E=    -120.264872961219     t=     2226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36620 E=    -120.365902278368     steps=  126 RMS= 0.57015E-02 Markov E=    -120.264872961219     t=     2226.9
guidesymopt> initial guidesym value for identity orientation=    -20.32368348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33328016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48911166     iterations=     9 aa     0.428425       -0.473441       -0.463414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87254065     iterations=    14 aa    -0.837092         2.00783       -0.503972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99912094     iterations=     9 aa      2.36304        0.358676        0.791633    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40052797     iterations=     8 aa      1.27490        -1.50347         1.21266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87254065     iterations=     9 aa     0.454359       -0.925558       -0.677811    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30874494     iterations=    11 aa    -0.421072        0.220753       -0.933833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30493175     iterations=    14 aa    -0.716717         1.17913        0.950385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57252055     iterations=    13 aa    -0.167151         2.80970        0.225239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99912094     iterations=    12 aa      1.67791        -1.51160       -0.118802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51284999     iterations=     7 aa     -1.13291         1.12740        -1.48931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52465564     iterations=    19 aa    -0.621408         1.65288        0.354187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52465564     iterations=     8 aa     -2.04182        0.534479         1.63765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30493175     iterations=    10 aa      1.62029        -1.23291         1.26901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99912094     iterations=    10 aa    -0.890625        0.188258        0.771678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87254065     iterations=    13 aa     -2.29192       -0.599702         1.10013    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.33328016     iterations=    11 aa    -0.325737       -0.931327        0.712012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46199762     iterations=    15 aa      1.89332        -2.50238        0.281865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63798351     iterations=    11 aa      1.95996        -1.42718        0.726426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99912094     iterations=    11 aa    -0.419312        0.816785       -0.883927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75127289     iterations=    16 aa    -0.413737         1.02152         2.16297    
guidesymopt> BEST orientation guidesym value     -21.33328016     for aa    -0.3257367809       -0.9313267390        0.7120124807     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3659023     RMS=    0.5701507866E-02
guidesymcheck> mean and sd:         0.4398944370        0.3687920015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8331904789        1.8331904789       -3.4579156300
guidesymcheck> mean and sd:         0.4237807878        0.3485615071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4708945141        1.8310637346       -3.3962734063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36621 E=    -119.479633353277     steps=   77 RMS= 0.77380E-02 Markov E=    -120.365902278368     t=     2227.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36622 E=    -119.930332245487     steps=  122 RMS= 0.71821E-02 Markov E=    -120.365902278368     t=     2227.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36623 E=    -119.722033106226     steps=  120 RMS= 0.74384E-02 Markov E=    -120.365902278368     t=     2227.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36624 E=    -119.975258787000     steps=  117 RMS= 0.51975E-02 Markov E=    -120.365902278368     t=     2227.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36625 E=    -119.689781567466     steps=  129 RMS= 0.61524E-02 Markov E=    -120.365902278368     t=     2227.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36626 E=    -119.453981299565     steps=  110 RMS= 0.67126E-02 Markov E=    -120.365902278368     t=     2227.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36627 E=    -120.366859136172     steps=   88 RMS= 0.72073E-02 Markov E=    -120.365902278368     t=     2227.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36628 E=    -119.197801360021     steps=  153 RMS= 0.58299E-02 Markov E=    -120.366859136172     t=     2227.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36629 E=    -118.760854708374     steps=   69 RMS= 0.67299E-02 Markov E=    -120.366859136172     t=     2227.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36630 E=    -120.370159526220     steps=   52 RMS= 0.72694E-02 Markov E=    -120.366859136172     t=     2227.6
guidesymopt> initial guidesym value for identity orientation=    -20.37820621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47582803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.47582803     iterations=    15 aa      1.76049        -2.34865        -1.52129    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47582803     iterations=    12 aa     0.890619E-02     2.30083        0.822682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71646351     iterations=     9 aa     0.809687        0.158805         1.64275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91495996     iterations=    12 aa     -1.03241         1.88994       -0.364125    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.47582803     iterations=     8 aa     -1.08715        0.924917        -2.70806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11164589     iterations=    20 aa    -0.487083        0.874786       -0.736773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43736665     iterations=     7 aa      1.28316        0.140034        0.322726    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47582803     iterations=    10 aa    -0.229379E-01    -1.05390         1.33304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72064240     iterations=    10 aa    -0.452585        0.686032        0.648020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80831652     iterations=    14 aa      1.10998       -0.519566        -2.45483    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.47582803     iterations=    11 aa     0.806631         2.05142        0.425908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47981312     iterations=     8 aa     -1.28178         1.20747       -0.894412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91495996     iterations=    13 aa     -2.24480        0.117410        0.807972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80831652     iterations=    14 aa     0.748576        0.532729       -0.544665    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47582803     iterations=    11 aa     -1.13156        0.614029        -2.36713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29728951     iterations=    12 aa      2.15007       -0.505669       -0.628332E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11164589     iterations=    15 aa      2.28358        0.165874        0.814249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49686630     iterations=     7 aa     -2.12698        0.121238         1.46709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30431662     iterations=    13 aa    -0.232990        -1.72746        0.813790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11164589     iterations=    20 aa     0.813241         1.17492        -2.68662    
guidesymopt> BEST orientation guidesym value     -21.47582803     for aa     0.8066308405         2.051420553        0.4259079712     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3701595     RMS=    0.7269434249E-02
guidesymcheck> mean and sd:         0.4256848825        0.3689283208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4207520368        0.3701449078 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8092330352        2.0979741090       -3.4171797931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36631 E=    -120.122625633478     steps=   95 RMS= 0.76351E-02 Markov E=    -120.370159526220     t=     2227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36632 E=    -119.902454589361     steps=   94 RMS= 0.62097E-02 Markov E=    -120.370159526220     t=     2227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36633 E=    -119.840402946947     steps=   78 RMS= 0.72207E-02 Markov E=    -120.370159526220     t=     2227.8
guidesymopt> initial guidesym value for identity orientation=    -20.67976576    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53455124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04338615     iterations=    19 aa     0.163607       -0.961982       -0.969051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04338615     iterations=    24 aa    -0.271940E-01    -1.01414        -1.32611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.08009187     iterations=    16 aa      2.30836        0.623799         1.00114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04338615     iterations=    15 aa     -2.42746       -0.614003         1.13976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63774856     iterations=    15 aa      1.16257        -2.37852       -0.273943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08009187     iterations=    12 aa     0.896215        -2.05077       -0.537947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71441217     iterations=     6 aa    -0.657078        -1.27360        -1.22713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04338615     iterations=    16 aa    -0.100183         2.30102       -0.702683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04338615     iterations=     6 aa     -1.88481         1.19077        0.347575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46283673     iterations=     8 aa      1.67101       -0.372725E-01    -1.46124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51497119     iterations=     7 aa      1.21216        -1.42397        0.432600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65598401     iterations=    10 aa      1.16381        0.635937        0.997949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62628431     iterations=    12 aa    -0.717603        0.888574         1.48785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92527266     iterations=    20 aa     0.651627        0.541389        -2.08396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51497119     iterations=    12 aa      1.29030        -1.36481        0.504251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72919248     iterations=    20 aa     -1.82261        0.451518         1.98479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08009187     iterations=    12 aa     0.352599        -2.28445       -0.808780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99671239     iterations=    10 aa    -0.769294        -2.18911        0.446362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62628431     iterations=    11 aa     0.778232        0.770778        -1.16871    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53455124     iterations=     6 aa    -0.791043       -0.579267       -0.377651    
guidesymopt> BEST orientation guidesym value     -21.53455124     for aa      2.361044606       -0.2340465512        -1.011890559     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8404029     RMS=    0.7220709248E-02
guidesymcheck> mean and sd:         0.4280199801        0.3509003227 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4245023738        0.3550602547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9217650921        2.2569096079       -3.5043125263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36634 E=    -120.012831102540     steps=  113 RMS= 0.67832E-02 Markov E=    -119.840402946947     t=     2227.9
guidesymopt> initial guidesym value for identity orientation=    -20.32935554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04924864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70595950     iterations=    11 aa    -0.769692       -0.990931       -0.215500    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40645098     iterations=    19 aa     -2.99674       -0.257617E-01   -0.165225    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54742672     iterations=     9 aa     -2.89466         1.15769         1.53478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55135970     iterations=     9 aa    -0.133315       -0.675785E-01   -0.828019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57213150     iterations=    10 aa      1.78731       -0.383602        0.114526    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40645098     iterations=     8 aa     -1.79227        -2.36593        0.653496E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.54742672     iterations=    13 aa    -0.828497       -0.523820       -0.483142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81221260     iterations=    10 aa    -0.532012        0.838300       -0.800191    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54742672     iterations=    12 aa    -0.644927       -0.724201        0.308710E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85362425     iterations=    21 aa      2.44987       -0.959073E-01    0.779778    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.54742672     iterations=    12 aa     -1.12798        0.250277        -1.89683    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54742672     iterations=    13 aa    -0.247295       -0.977117        0.911335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16194300     iterations=    13 aa     -2.34798        0.675041E-01     1.06277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03883769     iterations=     8 aa     0.838074        0.258728       -0.566212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44523200     iterations=     8 aa     0.672846        -1.91702        0.670916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33434555     iterations=    10 aa     -1.84367         1.10676         1.72830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49491978     iterations=    15 aa     0.423631         2.76190        0.211694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60701890     iterations=    11 aa     -1.08238        -1.56637         1.38072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03883769     iterations=    15 aa     0.172161        -2.51477         1.00128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16194300     iterations=    12 aa     -1.30302       -0.819001        -2.78332    
guidesymopt> BEST orientation guidesym value     -21.54742672     for aa    -0.6449267246       -0.7242012585        0.3087104405E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0128311     RMS=    0.6783233228E-02
guidesymcheck> mean and sd:         0.3512078993        0.2833852210 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3705074632        0.3411323419 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.4174202843        1.6402504118       -3.5349582286
      29        1.6873045205        2.7616121460       -3.6863135176
guidesymcheck> suggest replacing atom       29 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36635 E=     -118.6835996036 steps=  102 RMS= 0.76012E-02                               t=     2228.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36636 E=     -118.3461194281 steps=   54 RMS= 0.63696E-02                               t=     2228.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36637 E=    -119.043994563575     steps=  139 RMS= 0.77065E-02 Markov E=    -120.012831102540     t=     2228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36638 E=    -119.937351324556     steps=   93 RMS= 0.68037E-02 Markov E=    -120.012831102540     t=     2228.1
guidesymopt> initial guidesym value for identity orientation=    -20.47029811    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42230661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52989955     iterations=     6 aa     0.390990        0.757135        -1.40588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50712465     iterations=     9 aa     0.880115        -1.97743        -1.32980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56808953     iterations=    10 aa     0.489606E-02     2.83437         1.18211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74077489     iterations=     8 aa      1.38695        0.649361        0.719533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71348571     iterations=     9 aa    -0.612828        0.456949       -0.536947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52989955     iterations=    11 aa    -0.117469        0.771694       -0.220301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68530400     iterations=     7 aa      2.90045       -0.434719E-02   -0.451301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96713183     iterations=    13 aa     0.456610E-02    -1.25705        -1.72046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56808953     iterations=    15 aa      2.31759        0.386334        0.741549E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50712465     iterations=    11 aa     -1.12571        0.574465       -0.616715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74077489     iterations=    11 aa      1.38727        0.648358        0.718448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68530400     iterations=     9 aa     0.121589       -0.405659         1.74762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74077489     iterations=     7 aa    -0.718666         1.86976        -1.71609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60532830     iterations=    12 aa     -1.37770        -2.66246        0.118042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71348571     iterations=     9 aa      2.01841         1.67470        0.902319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53063361     iterations=     7 aa     0.639756E-01    0.387082        -1.60668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53063361     iterations=     9 aa     0.277139        0.377159        -2.53101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74077489     iterations=     9 aa     0.419903         1.89891         2.06542    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42230661     iterations=    12 aa    -0.468479       -0.839799        0.457495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86022389     iterations=    26 aa     -1.02804       -0.632495         2.64198    
guidesymopt> BEST orientation guidesym value     -21.42230661     for aa      2.223970209        0.4691390827       -0.6678901400     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9373513     RMS=    0.6803693066E-02
guidesymcheck> mean and sd:         0.4101577595        0.3456578906 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8580159147        1.8580159147       -3.7172429878
guidesymcheck> mean and sd:         0.3833497681        0.2913686545 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.2799606793        2.3224773594       -2.9743403235
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36639 E=    -119.843726258610     steps=   93 RMS= 0.65542E-02 Markov E=    -119.937351324556     t=     2228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36640 E=    -119.759877643333     steps=   79 RMS= 0.61229E-02 Markov E=    -119.937351324556     t=     2228.3
guidesymopt> initial guidesym value for identity orientation=    -20.75314088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10917279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88681800     iterations=    17 aa      1.21673         1.70669         1.35658    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15949758     iterations=    14 aa     -1.17255        -1.93440        0.443440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88681800     iterations=     8 aa     -1.24068        0.429708       -0.453226    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24968134     iterations=     9 aa      2.35738        0.579119         1.05981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98950889     iterations=     7 aa      2.73755        -1.27902       -0.541438    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24968134     iterations=    11 aa      2.22703         1.34324         1.29634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54307884     iterations=     8 aa     -1.23419        -1.13130       -0.618649    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.51393237     iterations=    10 aa      1.67754         2.02557        -1.27052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24968134     iterations=     7 aa      2.35440        0.269747        0.944056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19632356     iterations=     8 aa    -0.828195       -0.926830       -0.351219    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.51393237     iterations=     8 aa     -1.39347         1.72463        0.552033E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98950889     iterations=    10 aa      2.46359         1.34202       -0.215668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.34364796     iterations=    15 aa     0.231184        -1.15497        -1.41194    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.54359275     iterations=    14 aa      1.57244         1.43713       -0.105224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64675315     iterations=     8 aa     0.823686         1.43511        0.493406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98950889     iterations=    16 aa      2.90203       -0.432223       -0.473350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13521382     iterations=    19 aa     -1.56773        0.643062       -0.574709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83216838     iterations=    12 aa     -2.57382        0.188515        -1.65179    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.54359275     iterations=    14 aa     -2.14860         1.77949         1.54611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78381798     iterations=     7 aa     -1.22820        0.800375         1.16800    
guidesymopt> BEST orientation guidesym value     -21.54359275     for aa     -2.148598922         1.779486743         1.546109094     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7598776     RMS=    0.6122936908E-02
guidesymcheck> mean and sd:         0.4309281137        0.3657568883 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4150177196        0.3563331817 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.5922125116        2.1746533606       -3.6034587339
       3        1.6173407651        2.9747479556       -3.4120770892
guidesymcheck> suggest replacing atom        3 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36641 E=     -119.6751734237 steps=   50 RMS= 0.70542E-02                               t=     2228.3
guidesymcheck> suggest replacing atom        4 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36642 E=     -119.7574625627 steps=   52 RMS= 0.77854E-02                               t=     2228.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36643 E=    -120.156568900931     steps=  112 RMS= 0.68272E-02 Markov E=    -119.759877643333     t=     2228.4
guidesymopt> initial guidesym value for identity orientation=    -20.23890867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39623925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93599081     iterations=    11 aa    -0.999753       -0.872640         2.44998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71749989     iterations=     9 aa     0.634634        -2.53873         1.24963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16927756     iterations=    14 aa     0.671535        0.303299         2.75698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39623925     iterations=     9 aa      2.21353        -2.31236       -0.136891    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56887230     iterations=    10 aa     -2.35268         1.59193        -1.10300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51664561     iterations=     9 aa     0.454220E-01     2.27613        -1.16873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39623925     iterations=    20 aa     -2.99457        0.894338        0.164425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51664561     iterations=     7 aa      1.10478       -0.229035        0.709409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41436567     iterations=     9 aa      1.22436       -0.987542        -1.12584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20642845     iterations=     9 aa    -0.241157E-01    -2.02178        -1.82142    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93599081     iterations=    14 aa      1.68344        -1.36289       -0.330988E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09925208     iterations=    10 aa     0.462153        0.328408        -3.08048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41436567     iterations=     9 aa     0.241179        -1.99679        -2.22098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20642845     iterations=    11 aa     -1.37986        -1.03909         1.50274    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45528686     iterations=     8 aa     -1.55233        0.181352        -2.14099    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93599081     iterations=    23 aa    -0.103577         1.08165        -1.50198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39688599     iterations=    10 aa     -1.51147         2.49954       -0.217303E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41436567     iterations=    11 aa      1.40884       -0.498648       -0.588097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39623925     iterations=     9 aa     -1.87335        -2.63916        0.731234E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19142714     iterations=    13 aa     -1.25343       -0.124682        0.318821    
guidesymopt> BEST orientation guidesym value     -20.93599081     for aa    -0.1035768792         1.081648865        -1.501984640     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1565689     RMS=    0.6827161817E-02
guidesymcheck> mean and sd:         0.4496600827        0.4305123475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.7559862869        2.7559862869       -3.0443189887
guidesymcheck> mean and sd:         0.4597681762        0.4359312251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.7190171248        4.3348166359       -3.7574744332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36644 E=    -120.021918309545     steps=   74 RMS= 0.76392E-02 Markov E=    -120.156568900931     t=     2228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36645 E=    -119.340190874329     steps=  111 RMS= 0.72050E-02 Markov E=    -120.156568900931     t=     2228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36646 E=    -119.183542192495     steps=   92 RMS= 0.78803E-02 Markov E=    -120.156568900931     t=     2228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36647 E=    -119.432242971091     steps=  113 RMS= 0.79096E-02 Markov E=    -120.156568900931     t=     2228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36648 E=    -120.157053682522     steps=   71 RMS= 0.77324E-02 Markov E=    -120.156568900931     t=     2228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36649 E=    -119.910798757608     steps=   74 RMS= 0.58463E-02 Markov E=    -120.157053682522     t=     2228.8
guidesymopt> initial guidesym value for identity orientation=    -20.27210245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43767453    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83393109     iterations=    16 aa     -2.13140       -0.632435       -0.255797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50170952     iterations=    10 aa      1.82771         1.68261         1.02975    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36764886     iterations=     9 aa     -1.17169       -0.347119         1.07434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45161894     iterations=    22 aa      1.13601         1.16883        -1.25786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55974581     iterations=    15 aa     0.829943       -0.444710E-01    -1.58371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28206405     iterations=     5 aa     0.600401        0.151768         2.42747    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03260877     iterations=    13 aa    -0.822443       -0.549043       -0.317433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96098988     iterations=     7 aa      2.24440       -0.936140E-01    0.693933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42747117     iterations=    10 aa    -0.392666         1.44730        0.646276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45161894     iterations=     8 aa     0.382076        -1.61542        0.319644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16884153     iterations=    20 aa     0.141188        0.592642        -2.44134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55974581     iterations=    13 aa    -0.973006        0.758300         3.14709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41665202     iterations=     8 aa     -1.26010        -2.36890        0.142498E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45161894     iterations=     9 aa      2.12876        0.517069E-01    -2.30568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31037005     iterations=     8 aa    -0.443497       -0.110335        -1.61931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41665202     iterations=    11 aa     -1.77421        -2.02205       -0.129979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78826876     iterations=    13 aa     -1.86497         1.17306        0.250598    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03260877     iterations=    13 aa     0.442814        -1.14863         2.12051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55974581     iterations=    10 aa     0.848779       -0.148705        -1.80828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55974581     iterations=    14 aa      1.30247        -2.42291         1.02554    
guidesymopt> BEST orientation guidesym value     -21.03260877     for aa    -0.8224430875       -0.5490433535       -0.3174334185     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9107988     RMS=    0.5846274602E-02
guidesymcheck> mean and sd:         0.4114597860        0.2960550065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4520140896        1.4520140896       -3.6879281510
guidesymcheck> mean and sd:         0.4133573272        0.3000779523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4228529339        2.8748670235       -3.6879281510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36650 E=    -119.487750386243     steps=   68 RMS= 0.65630E-02 Markov E=    -119.910798757608     t=     2228.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36651 E=    -120.596839207386     steps=  119 RMS= 0.77761E-02 Markov E=    -119.910798757608     t=     2228.9
guidesymopt> initial guidesym value for identity orientation=    -20.01323076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25672445    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54495827     iterations=    15 aa    -0.697074       -0.872338        0.780753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16620982     iterations=     8 aa      1.12019        -1.58961       -0.978144    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57858256     iterations=    12 aa     -2.28243        0.640555       -0.835859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45706417     iterations=    18 aa    -0.197437        0.728347       -0.151334E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87625410     iterations=     8 aa     -2.08540       -0.788400E-01    -1.55416    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64797843     iterations=     6 aa      2.18314        0.928838         1.20882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37056590     iterations=    13 aa     0.700404       -0.263031        -1.65600    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64797843     iterations=    11 aa     0.319957         1.25254        -2.03581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62222606     iterations=    18 aa     -1.01634         1.89276       -0.447371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54495827     iterations=    10 aa    -0.877072       -0.646600        0.312294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62084182     iterations=    19 aa    -0.741792        -1.14712        -2.52443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97012565     iterations=     8 aa    -0.435474        -1.73218        0.881642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62222606     iterations=    13 aa     -2.00581        0.751861        0.403312    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70169817     iterations=    10 aa      2.19519        -1.39627        -1.36634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25672445     iterations=     9 aa    -0.172600       -0.232313E-01    -2.17521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98583885     iterations=     9 aa    -0.465032       -0.196525       -0.893266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16620982     iterations=    15 aa     -1.32804       -0.263259        0.752061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12232204     iterations=     9 aa     0.141296        0.369266E-01   -0.713399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64797843     iterations=    16 aa    -0.395920        -2.33177        -1.19615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20917052     iterations=    10 aa      1.75213        0.866609       -0.894599    
guidesymopt> BEST orientation guidesym value     -20.70169817     for aa      2.195193582        -1.396272782        -1.366344804     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5968392     RMS=    0.7776116101E-02
guidesymcheck> mean and sd:         0.4559919255        0.3315577959 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.5509172830        1.5509172830       -3.5791632890
       3        1.8479312945        1.8479312945       -3.2156125665
guidesymcheck> suggest replacing atom        3 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36652 E=     -119.5075723076 steps=   59 RMS= 0.56788E-02                               t=     2229.0
guidesymcheck> suggest replacing atom       29 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36653 E=     -120.0654318878 steps=  116 RMS= 0.69575E-02                               t=     2229.0
guidesymcheck> mean and sd:         0.4369551849        0.2731227816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3461531443        2.0348120850       -3.7027624385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36654 E=    -119.783016942285     steps=  125 RMS= 0.46853E-02 Markov E=    -120.596839207386     t=     2229.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36655 E=    -120.595665851198     steps=   86 RMS= 0.60135E-02 Markov E=    -120.596839207386     t=     2229.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36656 E=    -119.917224698249     steps=  101 RMS= 0.69402E-02 Markov E=    -120.595665851198     t=     2229.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36657 E=    -118.736724466270     steps=  111 RMS= 0.62924E-02 Markov E=    -120.595665851198     t=     2229.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36658 E=    -120.934826286863     steps=   88 RMS= 0.56025E-02 Markov E=    -120.595665851198     t=     2229.3
guidesymopt> initial guidesym value for identity orientation=    -20.58420813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83672965    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92280867     iterations=    10 aa     -2.12697         2.23504        -1.22557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61585061     iterations=    22 aa     -2.33686       -0.393018         1.70907    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37010643     iterations=     8 aa      1.13606         1.80520        0.237790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.14162138     iterations=    11 aa      1.99615         1.50752         1.40808    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37010643     iterations=    20 aa    -0.829082       -0.599491       -0.331677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14162138     iterations=    11 aa      2.03744         1.39778         1.37179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76134609     iterations=     7 aa     -1.07311        -2.24505       -0.702626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94432207     iterations=    10 aa      1.21797       -0.947589        -2.71045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24459045     iterations=    16 aa      1.14371        0.176773         1.90371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14162138     iterations=    12 aa     -1.09348        0.144443        0.940445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57053754     iterations=    12 aa     0.466500       -0.436233         2.95373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.24459045     iterations=    18 aa     -1.85240        -2.33347         1.53058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72079321     iterations=    15 aa      1.58089       -0.801439         1.30339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14162138     iterations=    20 aa    -0.754344        0.744858       -0.228495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92280867     iterations=    13 aa     -1.56052        -1.78391       -0.140965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22948054     iterations=    11 aa      1.21419        0.391801         1.89169    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24459045     iterations=     7 aa     -1.14282       -0.915717        -2.77908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76134609     iterations=    11 aa      1.64416        -1.75519        0.417384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73992298     iterations=    16 aa     -1.65696        0.552957       -0.449042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22948054     iterations=     9 aa      1.13724         1.01248         2.56950    
guidesymopt> BEST orientation guidesym value     -21.37010643     for aa      1.136056671         1.805196995        0.2377901970     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9348263     RMS=    0.5602492390E-02
guidesymcheck> mean and sd:         0.4214999235        0.3106099293 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3973636495        0.2782542568 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4151069006        2.0017383348       -3.5485636849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36659 E=    -119.976689309754     steps=  129 RMS= 0.70525E-02 Markov E=    -120.934826286863     t=     2229.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36660 E=    -120.031116154812     steps=  151 RMS= 0.74907E-02 Markov E=    -120.934826286863     t=     2229.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36661 E=    -120.091614874227     steps=   91 RMS= 0.79026E-02 Markov E=    -120.934826286863     t=     2229.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36662 E=    -120.934611003891     steps=   95 RMS= 0.57621E-02 Markov E=    -120.934826286863     t=     2229.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36663 E=    -120.613868523127     steps=  112 RMS= 0.75310E-02 Markov E=    -120.934611003891     t=     2229.7
guidesymopt> initial guidesym value for identity orientation=    -20.25972975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15921180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28423023     iterations=     9 aa    -0.199230        -1.54675       -0.236249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82580686     iterations=    21 aa    -0.894197        -2.36083        -1.39458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46311509     iterations=    11 aa     -1.54980         2.63560        0.242078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46279045     iterations=    11 aa      1.09830         1.54428         1.41142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82580686     iterations=    13 aa    -0.135970        -2.34012        -1.13173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82986790     iterations=    10 aa     -1.31266        -1.85196        0.446541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49700897     iterations=     9 aa    -0.130970         2.56756        0.315599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69069135     iterations=    15 aa      1.28275        0.275193         1.40811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33710522     iterations=     7 aa     0.644905        -1.17965         1.00722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82580686     iterations=    39 aa      1.65165        -1.30189       -0.527152E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44382293     iterations=     9 aa     -1.05280       -0.567146E-01   -0.589663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52543825     iterations=    13 aa     -1.33591       -0.416577        0.877636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72458925     iterations=    13 aa      2.01286       -0.656208        0.749959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55498673     iterations=    10 aa     0.188535        0.707209        -1.07094    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15921180     iterations=    11 aa     0.397907         2.22707        0.657358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82986790     iterations=     8 aa    -0.885970        -2.14835        0.678245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49549799     iterations=    23 aa      1.78513        -2.28113        0.536587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81255316     iterations=     6 aa      1.32536       -0.265970        -1.31951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85181907     iterations=    13 aa      1.09516        0.270506         2.09062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60099234     iterations=    13 aa     -1.29398        -1.58843         1.42019    
guidesymopt> BEST orientation guidesym value     -21.15921180     for aa      2.305151078        0.1351902392       -0.8124833738     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6138685     RMS=    0.7531016178E-02
guidesymcheck> mean and sd:         0.4378896178        0.3276448582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6354626373        1.6354626373       -3.7178716563
guidesymcheck> mean and sd:         0.4193578361        0.3063091925 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.5106435980        2.1575734606       -2.8964282522
       4        1.5653457103        1.7918282259       -3.2295782535
guidesymcheck> suggest replacing atom        4 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36664 E=     -119.3961693759 steps=   66 RMS= 0.38832E-02                               t=     2229.8
guidesymcheck> suggest replacing atom       33 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36665 E=     -119.8516815365 steps=   70 RMS= 0.73136E-02                               t=     2229.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36666 E=    -119.855608338482     steps=   58 RMS= 0.59437E-02 Markov E=    -120.613868523127     t=     2229.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36667 E=    -120.774711399517     steps=   79 RMS= 0.74983E-02 Markov E=    -120.613868523127     t=     2229.9
guidesymopt> initial guidesym value for identity orientation=    -20.08234628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33570021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51760923     iterations=    11 aa     -2.11372        0.227207E-01    0.617954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47364595     iterations=    10 aa    -0.819548E-01   -0.580626        -1.46863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47364595     iterations=    13 aa     0.101052       -0.540465       -0.836401    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51760923     iterations=    15 aa     -2.05865       -0.962646         1.11943    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07673735     iterations=    25 aa      2.37631       -0.138364       -0.841491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56710469     iterations=    11 aa     0.141576         1.19146        -2.09908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61394743     iterations=     8 aa     -1.65235        -1.60230       -0.316625    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71576291     iterations=    11 aa     -2.47202       -0.489160         1.13177    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07673735     iterations=    14 aa    -0.898592         1.13378        -2.94877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56710469     iterations=    12 aa     -1.02669       -0.156766         1.24791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51760923     iterations=    30 aa     -1.88182        0.830431        0.124331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20572339     iterations=    16 aa    -0.267708       -0.527627       -0.199694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67948326     iterations=     8 aa     0.234855        0.993524        0.738998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50243700     iterations=    16 aa     0.666373E-01   -0.760414        -2.35695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48231664     iterations=     6 aa     -1.50719       -0.140834        0.966379E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50243700     iterations=     5 aa     0.265921        0.851669         2.92769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34736398     iterations=    10 aa     0.369375        0.268119        -1.11602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29338803     iterations=    10 aa    -0.191306       -0.597434E-01    -1.73770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47364595     iterations=     7 aa    -0.119566       -0.584009        -1.58831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58236054     iterations=     8 aa      1.20498         1.51549       -0.188352    
guidesymopt> BEST orientation guidesym value     -21.07673735     for aa    -0.8985917113         1.133778129        -2.948767460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7747114     RMS=    0.7498311213E-02
guidesymcheck> mean and sd:         0.4281303842        0.3674062094 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.7284264738        1.7284264738       -3.6687483737
      51        1.7558885098        1.7558885098       -3.3142114478
guidesymcheck> suggest replacing atom       51 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36668 E=     -120.7743226526 steps=   61 RMS= 0.66718E-02                               t=     2230.0
guidesymcheck> suggest replacing atom        3 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36669 E=     -120.7739314151 steps=   49 RMS= 0.77961E-02                               t=     2230.0
guidesymcheck> mean and sd:         0.4499737080        0.4705685661 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        2.0773265371        3.8332150469       -3.3128948730
       3        2.5142572828        4.2426837566       -3.6661425548
guidesymcheck> suggest replacing atom        3 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36670 E=     -120.7747528053 steps=   56 RMS= 0.75000E-02                               t=     2230.0
guidesymcheck> suggest replacing atom       51 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36671 E=     -120.7754223268 steps=   50 RMS= 0.70131E-02                               t=     2230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36672 E=    -119.521823617410     steps=   67 RMS= 0.78615E-02 Markov E=    -120.774711399517     t=     2230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36673 E=    -120.508909230533     steps=   85 RMS= 0.51579E-02 Markov E=    -120.774711399517     t=     2230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36674 E=    -120.773500309228     steps=   64 RMS= 0.73595E-02 Markov E=    -120.774711399517     t=     2230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36675 E=    -119.658341677271     steps=  106 RMS= 0.70378E-02 Markov E=    -120.773500309228     t=     2230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36676 E=    -120.691739085965     steps=  128 RMS= 0.64043E-02 Markov E=    -120.773500309228     t=     2230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36677 E=    -121.108105191205     steps=   97 RMS= 0.64024E-02 Markov E=    -120.773500309228     t=     2230.4
guidesymopt> initial guidesym value for identity orientation=    -19.81969913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84725895    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84725895     iterations=    11 aa     -1.03438        0.354700        -1.98613    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84725895     iterations=    10 aa     0.579240        -1.05887         2.40747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31949457     iterations=    11 aa      2.14467         1.03799         1.16622    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84725895     iterations=    13 aa    -0.511653         2.42701         1.03182    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19632815     iterations=    11 aa     -1.29746        -1.61486         1.40684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13912299     iterations=    12 aa      2.47635        -1.89896       -0.301227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47927630     iterations=    12 aa      1.03828       -0.235969E-01    -1.95626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47927630     iterations=    23 aa     -1.45585        -1.75616       -0.162345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19360823     iterations=    11 aa     -2.09560        0.529861        0.277103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39814015     iterations=    27 aa     0.506914        -2.40440       -0.655358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31949457     iterations=    11 aa    -0.657768        0.802583       -0.510007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23242908     iterations=    12 aa     0.799892       -0.159786        -2.57515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17568153     iterations=     7 aa      1.13721         1.41910        -1.37598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95845484     iterations=    13 aa     -2.23992        -1.16962        0.510488    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84725895     iterations=    18 aa     0.716647        -1.04474         2.57909    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31949457     iterations=     6 aa      1.04920        -1.89411       -0.541970    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84725895     iterations=    13 aa    -0.710665       -0.560922       -0.153053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39814015     iterations=    17 aa     0.352962        0.963674        -2.34482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07818537     iterations=    11 aa     -1.99231        0.740115        -1.26707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13231409     iterations=     8 aa    -0.376602E-01    -1.60649        0.159896    
guidesymopt> BEST orientation guidesym value     -20.84725895     for aa     0.5792399441        -1.058869616         2.407471807     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1081052     RMS=    0.6402401454E-02
guidesymcheck> mean and sd:         0.4749729185        0.4357410939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.4182022045        2.4182022045       -3.6787769218
guidesymcheck> mean and sd:         0.4942509384        0.4916999280 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.9797853024        4.5532242497       -3.5806790561
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36678 E=    -120.376009962985     steps=  105 RMS= 0.70919E-02 Markov E=    -121.108105191205     t=     2230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36679 E=    -120.373800295771     steps=   70 RMS= 0.68229E-02 Markov E=    -121.108105191205     t=     2230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36680 E=    -121.108265079851     steps=   62 RMS= 0.58806E-02 Markov E=    -121.108105191205     t=     2230.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36681 E=    -121.108326158886     steps=   69 RMS= 0.60777E-02 Markov E=    -121.108265079851     t=     2230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36682 E=    -119.523570444594     steps=  121 RMS= 0.78376E-02 Markov E=    -121.108326158886     t=     2230.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36683 E=    -120.616584377645     steps=   88 RMS= 0.69434E-02 Markov E=    -121.108326158886     t=     2230.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36684 E=    -119.083497377090     steps=  151 RMS= 0.77404E-02 Markov E=    -121.108326158886     t=     2230.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36685 E=    -120.283058369817     steps=   75 RMS= 0.63960E-02 Markov E=    -121.108326158886     t=     2230.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36686 E=    -121.133095922910     steps=   82 RMS= 0.52375E-02 Markov E=    -121.108326158886     t=     2230.9
guidesymopt> initial guidesym value for identity orientation=    -20.08300277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90454112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36592560     iterations=     9 aa    -0.922761        0.737099       -0.173131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49686445     iterations=    12 aa     0.344107         3.11651         1.57083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66097048     iterations=    14 aa     -1.27639        0.764112        -2.26854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34469609     iterations=     8 aa     0.340743E-02    -1.09117        -2.08130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67446731     iterations=    19 aa     0.227232E-01   -0.987135         1.51963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39973855     iterations=     8 aa      1.22557        0.522068        0.761858    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90454112     iterations=    12 aa      1.53091         2.06775        -1.26225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39973855     iterations=    14 aa      1.22181        0.535384        0.779258    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90454112     iterations=    10 aa      1.13211        0.138342         1.93872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67446731     iterations=    23 aa    -0.805257         1.33810        -3.20091    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90454112     iterations=    14 aa    -0.356218        -1.04143        -1.75012    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90454112     iterations=    12 aa      1.14702        0.212619         2.04704    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90454112     iterations=    10 aa     -2.44943       -0.495182         1.16912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25770451     iterations=     9 aa    -0.681290         2.57619       -0.212528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67446731     iterations=    12 aa      1.32893       -0.830396         3.20806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33834748     iterations=    10 aa     -2.06199        0.451839E-01     1.87292    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90454112     iterations=    13 aa     -1.27374         1.78322       -0.897150E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01418171     iterations=     7 aa     0.307343        0.766570         2.04661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39973855     iterations=    10 aa     -1.18337         1.67160        -1.22186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24030612     iterations=     7 aa    -0.392125        -1.56380       -0.175920    
guidesymopt> BEST orientation guidesym value     -20.90454112     for aa     -1.273735861         1.783220841       -0.8971499105E-02 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1330959     RMS=    0.5237528859E-02
guidesymcheck> mean and sd:         0.4530705598        0.2953349880 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4473321500        0.3307639026 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6100212287        2.0715192783       -3.6148746712
       4        1.7855989389        2.5992836904       -3.3631213313
guidesymcheck> suggest replacing atom        4 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36687 E=     -120.0393813500 steps=   35 RMS= 0.60486E-02                               t=     2231.0
guidesymcheck> suggest replacing atom       14 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36688 E=     -120.4847062104 steps=   69 RMS= 0.70719E-02                               t=     2231.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36689 E=    -120.458522488953     steps=   75 RMS= 0.67034E-02 Markov E=    -121.133095922910     t=     2231.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36690 E=    -120.537805920421     steps=  124 RMS= 0.74426E-02 Markov E=    -121.133095922910     t=     2231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36691 E=    -120.192402238152     steps=   90 RMS= 0.61833E-02 Markov E=    -121.133095922910     t=     2231.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36692 E=    -120.544295638902     steps=  108 RMS= 0.74149E-02 Markov E=    -121.133095922910     t=     2231.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36693 E=    -120.417080691982     steps=   63 RMS= 0.73912E-02 Markov E=    -121.133095922910     t=     2231.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36694 E=    -120.952491863018     steps=  103 RMS= 0.68929E-02 Markov E=    -121.133095922910     t=     2231.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36695 E=    -121.134150813392     steps=   69 RMS= 0.47482E-02 Markov E=    -121.133095922910     t=     2231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36696 E=    -119.599454848552     steps=  104 RMS= 0.78417E-02 Markov E=    -121.134150813392     t=     2231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36697 E=    -121.133157755814     steps=   84 RMS= 0.65633E-02 Markov E=    -121.134150813392     t=     2231.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36698 E=    -120.303417429569     steps=   93 RMS= 0.79835E-02 Markov E=    -121.133157755814     t=     2231.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36699 E=    -120.666760834351     steps=   97 RMS= 0.70218E-02 Markov E=    -121.133157755814     t=     2231.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36700 E=    -120.442028488823     steps=   67 RMS= 0.62959E-02 Markov E=    -121.133157755814     t=     2231.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36701 E=    -119.945616264927     steps=  158 RMS= 0.56275E-02 Markov E=    -121.133157755814     t=     2231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36702 E=    -120.973681316326     steps=   67 RMS= 0.55999E-02 Markov E=    -121.133157755814     t=     2231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36703 E=    -121.134022167629     steps=   69 RMS= 0.62300E-02 Markov E=    -121.133157755814     t=     2231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36704 E=    -121.133531496598     steps=   46 RMS= 0.71489E-02 Markov E=    -121.134022167629     t=     2231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36705 E=    -121.023180383333     steps=   72 RMS= 0.71381E-02 Markov E=    -121.133531496598     t=     2231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36706 E=    -119.687646338692     steps=   79 RMS= 0.59220E-02 Markov E=    -121.133531496598     t=     2231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36707 E=    -120.375423304895     steps=   98 RMS= 0.60538E-02 Markov E=    -121.133531496598     t=     2232.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36708 E=    -119.165606800033     steps=  111 RMS= 0.63896E-02 Markov E=    -121.133531496598     t=     2232.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36709 E=    -119.390059091727     steps=   95 RMS= 0.58532E-02 Markov E=    -121.133531496598     t=     2232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36710 E=    -121.108018753132     steps=   67 RMS= 0.59698E-02 Markov E=    -121.133531496598     t=     2232.1
guidesymopt> initial guidesym value for identity orientation=    -20.11543548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18248824    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21650878     iterations=    21 aa      1.66059       -0.560820         1.53662    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49471891     iterations=     6 aa      2.32857        -1.80390        0.694357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61231653     iterations=    15 aa     -2.41126       -0.233772         1.05588    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93588271     iterations=    22 aa      2.37359        0.508065E-01   -0.801719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61231653     iterations=     9 aa     -2.37331        0.258174E-01    0.957705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32545053     iterations=     7 aa    -0.189966       -0.400756E-02    -1.51342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41141111     iterations=    11 aa     -1.32591        -1.86878       -0.105572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51109995     iterations=    11 aa    -0.705658        0.353473        0.380535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32444191     iterations=     9 aa     -1.82070       -0.291422        0.280739    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93588271     iterations=    17 aa    -0.793755       -0.451265       -0.513378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45231535     iterations=     9 aa     0.507713        -2.54085         1.18233    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93588271     iterations=     9 aa      2.32260        -1.20660        -1.21162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49471891     iterations=     7 aa     0.291569        0.383008       -0.466859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00596800     iterations=    11 aa      1.17808        0.776557        -1.75098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85009656     iterations=     7 aa     -1.49359         1.81866        0.586742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07354104     iterations=    20 aa     -1.67260        0.329331        -1.32967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83979397     iterations=    16 aa      2.32428        0.139120        0.291196E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32444191     iterations=    11 aa      1.28932       -0.235034       -0.236882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07354104     iterations=    13 aa     0.861736E-01     1.77063         1.30144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51109995     iterations=     9 aa    -0.356235        0.727621       -0.852955    
guidesymopt> BEST orientation guidesym value     -20.93588271     for aa    -0.7937551836       -0.4512651740       -0.5133781909     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1080188     RMS=    0.5969794202E-02
guidesymcheck> mean and sd:         0.4002064002        0.3133511264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6642095650        1.6642095650       -3.5840972901
guidesymcheck> mean and sd:         0.4130021761        0.3519719614 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        1.4755896973        2.2695423095       -3.8443884120
      29        1.6381998061        2.2075141341       -3.7374954182
       3        1.6413740872        3.3055836522       -3.5840972901
guidesymcheck> suggest replacing atom        3 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36711 E=     -119.9944985614 steps=   84 RMS= 0.55405E-02                               t=     2232.2
guidesymcheck> suggest replacing atom       64 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36712 E=     -119.9371138371 steps=   81 RMS= 0.76606E-02                               t=     2232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36713 E=    -119.489270933842     steps=   55 RMS= 0.60015E-02 Markov E=    -121.108018753132     t=     2232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36714 E=    -120.387369102617     steps=   77 RMS= 0.66771E-02 Markov E=    -121.108018753132     t=     2232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36715 E=    -119.535953602042     steps=  119 RMS= 0.69487E-02 Markov E=    -121.108018753132     t=     2232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36716 E=    -120.836580852287     steps=   68 RMS= 0.56120E-02 Markov E=    -121.108018753132     t=     2232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36717 E=    -120.983987167666     steps=   84 RMS= 0.62978E-02 Markov E=    -121.108018753132     t=     2232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36718 E=    -121.108156071820     steps=   63 RMS= 0.68346E-02 Markov E=    -121.108018753132     t=     2232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36719 E=    -121.108092688186     steps=   77 RMS= 0.66075E-02 Markov E=    -121.108156071820     t=     2232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36720 E=    -121.108259191851     steps=   71 RMS= 0.66058E-02 Markov E=    -121.108092688186     t=     2232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36721 E=    -119.847267315921     steps=   95 RMS= 0.78079E-02 Markov E=    -121.108259191851     t=     2232.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36722 E=    -119.842520561724     steps=  136 RMS= 0.68431E-02 Markov E=    -121.108259191851     t=     2232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36723 E=    -120.478079164996     steps=   84 RMS= 0.64467E-02 Markov E=    -121.108259191851     t=     2232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36724 E=    -121.108817924122     steps=   63 RMS= 0.48461E-02 Markov E=    -121.108259191851     t=     2232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36725 E=    -121.108794643002     steps=   51 RMS= 0.51523E-02 Markov E=    -121.108817924122     t=     2232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36726 E=    -121.108392345101     steps=   50 RMS= 0.51598E-02 Markov E=    -121.108794643002     t=     2232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36727 E=    -121.071787233053     steps=  102 RMS= 0.76897E-02 Markov E=    -121.108392345101     t=     2233.0
guidesymopt> initial guidesym value for identity orientation=    -20.12815477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54094776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31593380     iterations=    11 aa     -1.63530        0.239296        -1.96030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87133499     iterations=     5 aa      2.47088       -0.180643       -0.674439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57901385     iterations=    10 aa    -0.611468        0.819730       -0.666538    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42858683     iterations=    11 aa     0.635154E-02    0.948890         1.71789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69093291     iterations=    21 aa    -0.666345       -0.911657        -2.43706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51063244     iterations=    10 aa     -1.79267        0.508896       -0.326141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57901385     iterations=     7 aa     0.218435         1.23460        -2.11843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57901385     iterations=     7 aa     0.848786         1.27140        -2.79181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57901385     iterations=     8 aa    -0.758999        -2.44046        -1.35074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53460947     iterations=     8 aa     0.739628       -0.104720        -2.49204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14017823     iterations=     6 aa     -1.60006        0.429442        -1.52377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45701897     iterations=    20 aa     0.755050        0.107453        -1.35456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53460947     iterations=     8 aa     0.155556        -2.61812        0.349620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14711996     iterations=     9 aa    -0.334475E-01    0.514165         2.43217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53460947     iterations=    12 aa     -2.36299        -1.22606       -0.476224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85968657     iterations=    11 aa     -1.05250         2.28356         1.31001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53460947     iterations=    11 aa      1.12908        -2.46571        0.587415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69093291     iterations=    20 aa      1.02187        0.496372         2.45968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88611555     iterations=     9 aa    -0.158910        -2.33621         1.33416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85968657     iterations=    26 aa     0.503282        -1.17461         2.18568    
guidesymopt> BEST orientation guidesym value     -20.87133499     for aa      2.470875371       -0.1806429540       -0.6744394932     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0717872     RMS=    0.7689684182E-02
guidesymcheck> mean and sd:         0.4823779118        0.5497376957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        2.1754202873        2.1754202873       -3.6121125744
      57        2.5832500137        2.5832500137       -3.6825723482
guidesymcheck> suggest replacing atom       57 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36728 E=     -120.1821368683 steps=  128 RMS= 0.75533E-02                               t=     2233.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36729 E=     -119.9957146202 steps=  113 RMS= 0.74590E-02                               t=     2233.1
guidesymcheck> mean and sd:         0.4743507663        0.5040910354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.3685457624        4.9517957762       -3.6316761270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36730 E=    -120.314697406367     steps=   96 RMS= 0.75384E-02 Markov E=    -121.071787233053     t=     2233.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36731 E=    -120.990336322914     steps=   78 RMS= 0.78777E-02 Markov E=    -121.071787233053     t=     2233.2
guidesymopt> initial guidesym value for identity orientation=    -19.97327045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43781961    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52999230     iterations=    14 aa     -1.00287        0.235770        0.651335    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92364671     iterations=     7 aa     0.174513E-01   -0.896066         1.74199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52999230     iterations=     8 aa    -0.931406        -1.07393         2.55096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15901407     iterations=    12 aa    -0.423841         1.51343        0.546916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08410968     iterations=    20 aa    -0.109668        -1.95662       -0.373408E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05947399     iterations=     7 aa     0.307470       -0.378471        -2.48278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45628958     iterations=     9 aa     0.902280       -0.212890E-01    -1.23854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43781961     iterations=    17 aa    -0.986662E-01   -0.929384        -1.42006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49481187     iterations=    23 aa     0.107503        -2.27219       -0.723361    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92364671     iterations=    13 aa      2.39033        0.368065       -0.487736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45628958     iterations=     9 aa     -2.23007         1.37489        -1.08812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19118727     iterations=     8 aa      1.11575       -0.793090       -0.963420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45628958     iterations=    16 aa     0.922313       -0.169033        -1.53057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08410968     iterations=    13 aa      1.35694        -1.58657        0.939624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43781961     iterations=    25 aa     0.332524         2.40650       -0.784019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14954884     iterations=    12 aa      1.08472        -2.94752       -0.230069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70204357     iterations=    10 aa     -1.16690        0.654361        -2.19359    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45628958     iterations=    12 aa    -0.997305        -2.13233        0.501072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43781961     iterations=    18 aa     -2.42111        -1.29193         1.22781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43781961     iterations=    10 aa     0.448196         2.40531       -0.825309    
guidesymopt> BEST orientation guidesym value     -20.92364671     for aa     0.1745128509E-01   -0.8960662493         1.741988744     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9903363     RMS=    0.7877715749E-02
guidesymcheck> mean and sd:         0.4621335617        0.5189416490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.1128578458        2.1128578458       -3.6019743072
guidesymcheck> mean and sd:         0.4747665049        0.5505121517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.5174720349        4.6303298807       -3.6019743072
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36732 E=    -121.116116452728     steps=   79 RMS= 0.73877E-02 Markov E=    -120.990336322914     t=     2233.3
guidesymopt> initial guidesym value for identity orientation=    -20.10818578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70517481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66652577     iterations=    10 aa    -0.324037        0.561915         1.91930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70517481     iterations=    12 aa      1.98124       -0.895198        0.245842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54311028     iterations=    15 aa      1.15823        0.745046E-01     1.89586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26748648     iterations=    14 aa    -0.789689         1.86132         1.18282    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92066021     iterations=    11 aa     0.105451       -0.980809         1.93903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38584350     iterations=     7 aa      1.24366        0.561728        0.814439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70517481     iterations=     9 aa    -0.914395        0.373000        0.461466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07238281     iterations=     8 aa    -0.913367         2.56544       -0.337761E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92066021     iterations=    12 aa    -0.396591       -0.755687        0.844042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54311028     iterations=    11 aa      2.60781         1.26207        -1.51944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58588799     iterations=    12 aa     0.852942E-01     2.40108       -0.668324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19551035     iterations=    10 aa      1.30274       -0.684390        -2.71127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70517481     iterations=     8 aa      1.64179        -1.41110       -0.821886E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64395936     iterations=    13 aa     0.909277        0.996458        -2.59712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95521294     iterations=     9 aa    -0.847541         1.39925        -1.83621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29174909     iterations=     8 aa    -0.137612        0.115716        -2.25608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09594647     iterations=     8 aa      1.03430        0.871376        -1.40292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29174909     iterations=     8 aa    -0.990183E-01   -0.109952        0.811475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06184891     iterations=     8 aa      1.39842        0.169427         1.27140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66652577     iterations=    11 aa     0.614654        0.132643        -1.73529    
guidesymopt> BEST orientation guidesym value     -20.92066021     for aa    -0.3965910926       -0.7556873291        0.8440421874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1161165     RMS=    0.7387721623E-02
guidesymcheck> mean and sd:         0.4402683600        0.3983518046 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509587569        0.4422140256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.9790915809        3.3906117040       -3.7284655121
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36733 E=    -120.736254248301     steps=   74 RMS= 0.76991E-02 Markov E=    -121.116116452728     t=     2233.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36734 E=    -120.575406172449     steps=   89 RMS= 0.51101E-02 Markov E=    -121.116116452728     t=     2233.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36735 E=    -121.358443842129     steps=   73 RMS= 0.63922E-02 Markov E=    -121.116116452728     t=     2233.5
guidesymopt> initial guidesym value for identity orientation=    -20.04480627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16142535    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36404824     iterations=    15 aa    -0.518000        -1.28515        -2.52258    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70817783     iterations=    13 aa      1.95223         1.91827        -1.22362    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53206770     iterations=    10 aa     0.840201       -0.743953        -2.52353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53206770     iterations=    28 aa    -0.595049         1.01809         2.69342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13240598     iterations=     9 aa     0.820159        -1.60875        0.583823E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85597877     iterations=     7 aa      1.66475        0.174621        -1.59781    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70817783     iterations=     7 aa     -2.28816        0.690900        0.678304    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70817783     iterations=    12 aa     0.242106       -0.831641       -0.598314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15526857     iterations=     8 aa      1.17009        0.769818        -1.56887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36404824     iterations=    12 aa    -0.764767E-01    -1.20613        -1.98406    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70817783     iterations=    16 aa     0.454332         2.38533       -0.783386    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70817783     iterations=    12 aa     -2.54408       -0.678404         1.12618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16142535     iterations=    12 aa    -0.135362       -0.175796         1.08623    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77756950     iterations=     8 aa     0.497075E-01     2.30818        0.929263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13240598     iterations=     9 aa      1.16543        -1.39954        0.374907    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77756950     iterations=     8 aa      1.31531         1.70731        0.231943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48480111     iterations=     9 aa     -1.05780        0.130266        0.787227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70817783     iterations=    11 aa     -2.09925         1.04647        0.516195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48480111     iterations=    12 aa     -1.28107        -2.35521        -1.52379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23127547     iterations=     8 aa    -0.921106         1.97147         1.75673    
guidesymopt> BEST orientation guidesym value     -20.77756950     for aa     0.4970747884E-01     2.308178995        0.9292629829     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3584438     RMS=    0.6392183395E-02
guidesymcheck> mean and sd:         0.4657661975        0.3510491301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547222355        0.3359591512 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4805304499        1.8052225134       -2.6793977979
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36736 E=    -121.415249858333     steps=   60 RMS= 0.72105E-02 Markov E=    -121.358443842129     t=     2233.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.88195190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27125279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78653091     iterations=     6 aa      2.31218       -0.692294         1.70938    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27557497     iterations=    16 aa     0.585497       -0.868429        0.316083E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93718754     iterations=    12 aa     -1.51267        0.906382E-01    -1.20656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00114719     iterations=    13 aa     0.446812E-01   -0.835961E-01     2.00386    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38981543     iterations=    21 aa      1.87149        -1.18353        0.322816    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69299101     iterations=    20 aa      2.32556        0.378403       -0.483953    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69299101     iterations=    31 aa      2.03332        -1.82922        -1.19140    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69299101     iterations=    26 aa    -0.442905       -0.732350        0.723333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89694603     iterations=     9 aa     -1.37156       -0.676096E-01    0.310869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69315567     iterations=    10 aa     -1.98347        0.805931E-01    -1.59129    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69299101     iterations=    16 aa     0.691671         2.29224        0.631308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75619637     iterations=    11 aa     -1.78301         2.32884       -0.580127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38981543     iterations=     9 aa     -1.07070        -2.27229        -1.17775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32531659     iterations=    15 aa    -0.782330        -2.40865        -1.29394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84643055     iterations=    16 aa     -1.02402        -2.04745       -0.788964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66650945     iterations=    12 aa    -0.617557        0.106489        0.795959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01904183     iterations=     8 aa    -0.335352         2.28598        -1.72944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27125279     iterations=    10 aa      1.12126        0.233312E-01     1.40138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89694603     iterations=    16 aa      1.12741        -1.56757        -1.13970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38981543     iterations=    25 aa     -1.09803       -0.157556         1.81836    
guidesymopt> BEST orientation guidesym value     -20.69299101     for aa      2.325556981        0.3784034678       -0.4839529176     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4152499     RMS=    0.7210521662E-02
guidesymcheck> mean and sd:         0.4726159130        0.5100356900 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       3        2.0312015484        2.0312015484       -3.5245913760
      53        2.1298174783        2.1298174783       -2.3396450047
      57        2.4657438491        2.4657438491       -3.7920220707
guidesymcheck> suggest replacing atom       57 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36737 E=     -120.3891145901 steps=   82 RMS= 0.59158E-02                               t=     2233.6
guidesymcheck> suggest replacing atom        3 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36738 E=     -120.3312966102 steps=   64 RMS= 0.71972E-02                               t=     2233.7
guidesymcheck> mean and sd:         0.4540355747        0.4501102443 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.9502980447        3.9814995931       -2.8020215747
       4        2.1878451370        3.2920254686       -2.3571641414
guidesymcheck> suggest replacing atom        4 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36739 E=     -121.4155010915 steps=   38 RMS= 0.78743E-02                               t=     2233.7
guidesymcheck> suggest replacing atom        3 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36740 E=     -119.4554191497 steps=   46 RMS= 0.68553E-02                               t=     2233.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36741 E=    -119.441049346943     steps=  168 RMS= 0.63955E-02 Markov E=    -121.415249858333     t=     2233.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36742 E=    -120.624325857989     steps=  133 RMS= 0.75949E-02 Markov E=    -121.415249858333     t=     2233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36743 E=    -120.708200531779     steps=  114 RMS= 0.74763E-02 Markov E=    -121.415249858333     t=     2234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36744 E=    -120.439074873799     steps=  104 RMS= 0.74965E-02 Markov E=    -121.415249858333     t=     2234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36745 E=    -121.415749378094     steps=   65 RMS= 0.60793E-02 Markov E=    -121.415249858333     t=     2234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36746 E=    -121.415665974772     steps=   91 RMS= 0.72494E-02 Markov E=    -121.415749378094     t=     2234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36747 E=    -120.749901845688     steps=   70 RMS= 0.75588E-02 Markov E=    -121.415665974772     t=     2234.2
guidesymopt> initial guidesym value for identity orientation=    -19.97433948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54768694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37037655     iterations=    11 aa     0.186975         2.17215        0.586043    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54768694     iterations=    19 aa     -1.81309         1.41383        0.338043    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54754396     iterations=    11 aa     0.125560E-01    -2.47630        0.910761    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54754396     iterations=    13 aa     0.889838       -0.747715        -2.46985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39523375     iterations=    15 aa    -0.856498        0.478345        0.167741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85164274     iterations=     8 aa     0.403101        -2.14543        -1.69286    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54768694     iterations=    10 aa    -0.428356         2.27097       -0.413916    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70381456     iterations=    11 aa      1.62300         1.59938        0.144282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54768694     iterations=    16 aa     -2.44365        -1.35405         1.28657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98029907     iterations=     7 aa    -0.118241         2.75431         1.17899    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70381456     iterations=    12 aa      1.59305        -2.41892        -1.33851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54754396     iterations=    30 aa     0.920270       -0.611908        -2.27308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85164274     iterations=     9 aa     -1.14128       -0.989058         1.37366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39523375     iterations=    11 aa    -0.837387        -1.21545         2.76801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54768694     iterations=    22 aa    -0.799997         2.14299       -0.238119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54768694     iterations=    14 aa     0.367184       -0.787060       -0.277376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50631808     iterations=    10 aa    -0.534692        -2.48689       -0.976660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54754396     iterations=    10 aa     0.885175        0.129991       -0.934138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98560179     iterations=     8 aa      2.11214       -0.126146         2.21290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37037655     iterations=    14 aa     0.307127E-01    -1.08113         1.11804    
guidesymopt> BEST orientation guidesym value     -20.70381456     for aa      1.593047471        -2.418917002        -1.338508190     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7499018     RMS=    0.7558804629E-02
guidesymcheck> mean and sd:         0.4708787462        0.4456012539 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.9735672532        1.9735672532       -2.5740993289
      57        2.1085201178        2.1085201178       -3.7154512358
guidesymcheck> suggest replacing atom       57 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36748 E=     -119.9907069620 steps=   92 RMS= 0.78583E-02                               t=     2234.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36749 E=     -120.2461834153 steps=   61 RMS= 0.77892E-02                               t=     2234.3
guidesymcheck> mean and sd:         0.4411448917        0.3520152567 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36750 E=    -119.004188098967     steps=  171 RMS= 0.67368E-02 Markov E=    -120.749901845688     t=     2234.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36751 E=    -120.835646230334     steps=  136 RMS= 0.49996E-02 Markov E=    -120.749901845688     t=     2234.4
guidesymopt> initial guidesym value for identity orientation=    -19.92570670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07904895    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31118570     iterations=    23 aa    -0.239752         2.28141       -0.550653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07904895     iterations=    13 aa      2.98690        -1.02108       -0.119791    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31118570     iterations=    14 aa    -0.810833       -0.916163        -2.44584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12713936     iterations=    20 aa    -0.901972        0.473390        0.145368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72453862     iterations=     9 aa     0.992281         2.63706       -0.448349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20029654     iterations=     8 aa    -0.948004E-02    -2.43050        0.799241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10559062     iterations=    12 aa      1.42861         1.41844       -0.413307E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72042905     iterations=     8 aa    -0.810234        0.715774         1.07464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07904895     iterations=     9 aa     0.971943E-01   -0.389390E-01     2.58850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68959679     iterations=    10 aa      1.32043       -0.854868        0.616201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90410691     iterations=    11 aa     0.860754       -0.133005        -2.53912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20029654     iterations=    11 aa     -2.03825         1.95666        -1.28704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12713936     iterations=    11 aa    -0.461948        0.963840        -1.01918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10559062     iterations=    17 aa      2.20330       -0.823847        -1.37219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64291900     iterations=    10 aa     0.689760         1.92033       -0.855881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12713936     iterations=    11 aa     -1.08966       -0.164275         1.29166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10559062     iterations=     9 aa    -0.534822        -1.00803        0.478641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12713936     iterations=    24 aa      2.07353         1.23745         1.20107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70362449     iterations=    12 aa     -1.90776        -1.56099        -1.09322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89649667     iterations=    13 aa    -0.542959         1.49112        -2.73371    
guidesymopt> BEST orientation guidesym value     -20.31118570     for aa    -0.8108328412       -0.9161628609        -2.445839673     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8356462     RMS=    0.4999636372E-02
guidesymcheck> mean and sd:         0.4647395589        0.3017115991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5947837738        1.5947837738       -3.8471070398
guidesymcheck> mean and sd:         0.4865245568        0.3406068109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6222079140        3.2169916878       -3.8471070398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36752 E=    -119.999312863001     steps=  148 RMS= 0.56510E-02 Markov E=    -120.835646230334     t=     2234.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36753 E=    -120.753839784613     steps=  106 RMS= 0.73293E-02 Markov E=    -120.835646230334     t=     2234.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36754 E=    -120.491231121936     steps=   89 RMS= 0.58823E-02 Markov E=    -120.835646230334     t=     2234.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36755 E=    -120.925883213147     steps=   65 RMS= 0.75760E-02 Markov E=    -120.835646230334     t=     2234.7
guidesymopt> initial guidesym value for identity orientation=    -19.76654378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36000663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05857613     iterations=     9 aa     -1.64922        0.494441         1.73225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84622415     iterations=     7 aa     -1.24117        -2.47820       -0.311803    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36000663     iterations=    16 aa      1.03474       -0.587619E-01    -1.38084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99709460     iterations=    10 aa     0.456915        -2.06534        -1.31325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32572387     iterations=    12 aa    -0.994591        0.243864        -1.69097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16617934     iterations=    13 aa    -0.199656        -2.51667       -0.960590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23928562     iterations=    15 aa      2.15668       -0.114741        -1.04689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94516579     iterations=    11 aa     -2.20214        0.229587         2.16794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94942077     iterations=     7 aa    -0.846448         1.06601         1.30841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02873062     iterations=    13 aa    -0.394108        -1.14018        0.141292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16617934     iterations=    10 aa    -0.845875        0.196180        0.775286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93364892     iterations=     8 aa      1.23870         1.75567         1.43037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05857613     iterations=    10 aa     0.182600         1.45601       -0.503741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92151110     iterations=     8 aa     -1.72465       -0.582085        0.624339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32572387     iterations=    18 aa    -0.470029       -0.782579        0.662468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23928562     iterations=    13 aa    -0.271154        -1.17611        0.978722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90282848     iterations=     9 aa     0.916392         1.55844        -2.43684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16617934     iterations=    13 aa    -0.932268       -0.310411         1.79330    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.36000663     iterations=    15 aa      1.65393        -2.20309         1.41043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05857613     iterations=    11 aa    -0.354071         1.40467        0.103774    
guidesymopt> BEST orientation guidesym value     -20.36000663     for aa      1.653931432        -2.203091516         1.410426191     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9258832     RMS=    0.7576038102E-02
guidesymcheck> mean and sd:         0.4880689402        0.3222457745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4938718166        1.4938718166       -3.5525500028
guidesymcheck> mean and sd:         0.5043365338        0.3629940594 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.6975416832        3.1914134998       -3.5525500028
      14        1.7528448643        3.0865154516       -3.5713494566
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36756 E=     -120.2154376358 steps=  100 RMS= 0.66834E-02                               t=     2234.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36757 E=     -120.0473549345 steps=   69 RMS= 0.70616E-02                               t=     2234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36758 E=    -119.531079505207     steps=   98 RMS= 0.68437E-02 Markov E=    -120.925883213147     t=     2234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36759 E=    -121.227982191545     steps=  147 RMS= 0.56199E-02 Markov E=    -120.925883213147     t=     2235.0
guidesymopt> initial guidesym value for identity orientation=    -19.82087394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41098931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41098931     iterations=    14 aa     -1.86585        -1.30391       -0.119128    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53330916     iterations=    10 aa    -0.771904        0.596751       -0.634663E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41098931     iterations=     9 aa    -0.682780        -2.23914        0.568767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05552821     iterations=    13 aa     0.976643        -1.88475        -1.14992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33175378     iterations=     9 aa      1.06325        0.511649E-01     1.70507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02964180     iterations=     9 aa      1.38155        0.380883        0.692918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70793494     iterations=    11 aa    -0.361869         2.94991         1.37744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44307490     iterations=    19 aa      1.23050         1.64828       -0.464726E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33175378     iterations=    13 aa      1.61091         2.09728        -1.28833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45088892     iterations=     8 aa     0.574328         1.92842        0.554296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25619722     iterations=    10 aa      1.59449        -2.08922         1.50778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16091618     iterations=    13 aa     0.823759E-01    0.660344        0.888246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44307490     iterations=    15 aa      2.30200       -0.107668        -1.17919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02964180     iterations=     8 aa    -0.913910         1.72609        -1.31981    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05552821     iterations=    10 aa      1.86466        0.740127        0.755322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44307490     iterations=    14 aa     0.900291        -1.09357         2.25938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41098931     iterations=    10 aa     0.220916        0.893498         1.12989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05552821     iterations=     8 aa    -0.533401        -1.59366         2.40409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18200644     iterations=    17 aa      2.00000        0.915103E-01     2.02905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96946283     iterations=     8 aa      2.37503        -1.81658       -0.397973    
guidesymopt> BEST orientation guidesym value     -20.53330916     for aa    -0.7719042782        0.5967511921       -0.6346634564E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2279822     RMS=    0.5619891147E-02
guidesymcheck> mean and sd:         0.4989427106        0.3787369567 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.0649102471        2.0649102471       -2.6886099690
guidesymcheck> mean and sd:         0.4633408220        0.3273687879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7288138119        2.7804860500       -3.8347636929
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36760 E=    -120.555234452620     steps=   81 RMS= 0.78200E-02 Markov E=    -121.227982191545     t=     2235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36761 E=    -120.379633149395     steps=   75 RMS= 0.79363E-02 Markov E=    -121.227982191545     t=     2235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36762 E=    -120.362985598823     steps=   64 RMS= 0.54557E-02 Markov E=    -121.227982191545     t=     2235.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36763 E=    -120.567344655575     steps=   86 RMS= 0.68971E-02 Markov E=    -121.227982191545     t=     2235.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36764 E=    -121.226346513911     steps=  101 RMS= 0.76523E-02 Markov E=    -121.227982191545     t=     2235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36765 E=    -119.353505943824     steps=   63 RMS= 0.72361E-02 Markov E=    -121.226346513911     t=     2235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36766 E=    -119.777141500964     steps=  193 RMS= 0.73693E-02 Markov E=    -121.226346513911     t=     2235.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36767 E=    -121.248756431994     steps=   72 RMS= 0.74102E-02 Markov E=    -121.226346513911     t=     2235.5
guidesymopt> initial guidesym value for identity orientation=    -19.86101627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15946376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15401858     iterations=    21 aa     0.682460         1.35999        -1.18171    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32842880     iterations=     9 aa     0.514933        -2.44304         1.00233    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50522227     iterations=     8 aa      1.88447         1.81000         1.36877    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53296542     iterations=     8 aa     0.794387       -0.667701        0.194691E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96280644     iterations=    14 aa      1.59841        -2.71746       -0.115903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64381007     iterations=     9 aa    -0.151300       -0.640243        -2.59727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30810194     iterations=    17 aa     -1.25569        0.335772        -1.79280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15946376     iterations=    21 aa     0.669483        0.277479        -1.17391    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53296542     iterations=    14 aa      1.14048        0.909102E-01     1.42212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32842880     iterations=    21 aa     0.307073        -2.43978        0.933707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15401858     iterations=    13 aa      1.21214        -1.31012        0.713876    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78190040     iterations=    14 aa      1.70813         1.75767       -0.653354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93330607     iterations=    10 aa    -0.810567E-01     1.92207        -1.61941    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53296542     iterations=    10 aa      1.08330         2.27828        -1.38997    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53296542     iterations=    16 aa     0.124227        -1.12669        -1.35494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30810194     iterations=    12 aa     -1.23196        0.120074        -1.51207    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53296542     iterations=    11 aa    -0.795852        -1.21766        -2.52565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12216481     iterations=    11 aa     -2.40132        -1.40665         1.27526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32842880     iterations=    10 aa     0.754627        0.466440       -0.385246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84961390     iterations=    11 aa     -1.14600        -1.16686       -0.376576    
guidesymopt> BEST orientation guidesym value     -20.53296542     for aa      1.140477321        0.9091020777E-01     1.422117984     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2487564     RMS=    0.7410213456E-02
guidesymcheck> mean and sd:         0.5380061035        0.5078889795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        2.2980954499        2.2980954499       -3.2409056742
      51        2.3313537221        2.3313537221       -3.4650443953
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36768 E=     -121.2501807977 steps=   78 RMS= 0.56393E-02                               t=     2235.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36769 E=     -121.2493318942 steps=   53 RMS= 0.61444E-02                               t=     2235.6
guidesymcheck> mean and sd:         0.5010956469        0.4231065428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.2205711453        4.5519248674       -3.4703564140
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36770 E=    -120.888569262394     steps=  113 RMS= 0.65729E-02 Markov E=    -121.248756431994     t=     2235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36771 E=    -120.370156255147     steps=   84 RMS= 0.66216E-02 Markov E=    -121.248756431994     t=     2235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36772 E=    -121.249214372808     steps=   87 RMS= 0.73029E-02 Markov E=    -121.248756431994     t=     2235.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36773 E=    -119.978691631918     steps=  121 RMS= 0.62254E-02 Markov E=    -121.249214372808     t=     2235.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36774 E=    -119.825776832581     steps=   78 RMS= 0.68498E-02 Markov E=    -121.249214372808     t=     2235.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36775 E=    -121.270035601491     steps=   58 RMS= 0.36337E-02 Markov E=    -121.249214372808     t=     2235.9
guidesymopt> initial guidesym value for identity orientation=    -19.75943601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30528559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66763057     iterations=    12 aa      1.32162       -0.994537        0.640778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05915850     iterations=    15 aa      1.54762         2.34329         1.47835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25199617     iterations=    15 aa     -1.20773       -0.209518         2.02360    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35129187     iterations=     8 aa      1.49484         1.78309        0.164463    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39690043     iterations=    10 aa     0.441876       -0.964189       -0.731692    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35129187     iterations=    14 aa      1.96765         1.23993       -0.148749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30528559     iterations=     9 aa     -1.28817         2.76977        -1.53912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74905506     iterations=     9 aa      1.46297       -0.203468       -0.541452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35129187     iterations=    10 aa      2.29129        -1.37144        -1.10195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74905506     iterations=    14 aa     -1.41703       -0.985215        0.617008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25199617     iterations=    12 aa     0.651569         1.06187        -2.09666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69786488     iterations=     8 aa    -0.802872        0.295810        -1.13847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25199617     iterations=    10 aa     -1.11501        0.117049         1.53941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69964276     iterations=     8 aa     -1.25568        0.534443         2.59790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72088167     iterations=    10 aa     -1.54600        0.443438        0.216822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35129187     iterations=    14 aa      1.62810         1.65640        0.848928E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74905506     iterations=     9 aa     0.136239         1.85571         2.01718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25199617     iterations=    16 aa      1.31198        -1.69263        0.491525E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87809849     iterations=    10 aa      1.56120       -0.555431         1.99562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35129187     iterations=    25 aa      2.26072        0.674602       -0.418321    
guidesymopt> BEST orientation guidesym value     -20.39690043     for aa     0.4418758439       -0.9641892825       -0.7316923404     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2700356     RMS=    0.3633651090E-02
guidesymcheck> mean and sd:         0.5538271078        0.5098843691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.3293015015        2.3293015015       -3.2467935928
guidesymcheck> mean and sd:         0.4731189971        0.3394946252 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36776 E=    -118.838154029040     steps=  145 RMS= 0.59334E-02 Markov E=    -121.270035601491     t=     2236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36777 E=    -121.069740346869     steps=   75 RMS= 0.74639E-02 Markov E=    -121.270035601491     t=     2236.1
guidesymopt> initial guidesym value for identity orientation=    -19.73087030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15305862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98427130     iterations=    21 aa     -1.25437       -0.404282        -1.11608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77277210     iterations=     7 aa      1.17202       -0.788542       -0.944396    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37333993     iterations=    10 aa    -0.678189        0.725097        0.120811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24808524     iterations=    13 aa     0.462930E-01     1.07476         1.45466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82615704     iterations=     7 aa     0.302076        0.591257        0.216370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24017222     iterations=     7 aa     -1.91768       -0.377141        -1.87288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72679087     iterations=     7 aa     0.285190         1.28444        0.765854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76161173     iterations=    13 aa      1.51231        0.936748         1.51131    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.40895430     iterations=     6 aa    -0.785996       -0.376889       -0.442613    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.40895430     iterations=    29 aa    -0.808152         1.07681        -2.91786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37333993     iterations=    13 aa    -0.418986        0.910447       -0.466704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35190085     iterations=    29 aa     0.836884       -0.612698        0.216473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82615704     iterations=     7 aa     0.430803        0.505505       -0.233292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24808524     iterations=    14 aa      1.07332       -0.698853E-01    -1.45355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98427130     iterations=    12 aa     -1.45550        0.123062        -1.77256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24017222     iterations=     9 aa     0.787128         1.40538       -0.617383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89715006     iterations=    13 aa      2.97567       -0.873967       -0.120142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65494911     iterations=    23 aa     -2.72849       -0.491894E-01    0.194725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72679087     iterations=     9 aa     0.656646         1.09922        0.218311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76859420     iterations=     8 aa     -1.98651        0.253319        -1.68789    
guidesymopt> BEST orientation guidesym value     -20.40895430     for aa    -0.7859961648       -0.3768890792       -0.4426132196     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0697403     RMS=    0.7463877210E-02
guidesymcheck> mean and sd:         0.4783231946        0.4175079320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.2518120145        2.2518120145       -3.3620265335
guidesymcheck> mean and sd:         0.4507640483        0.3482040673 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36778 E=    -121.068191323617     steps=   64 RMS= 0.76521E-02 Markov E=    -121.069740346869     t=     2236.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36779 E=    -120.441823453035     steps=   73 RMS= 0.61187E-02 Markov E=    -121.069740346869     t=     2236.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36780 E=    -118.973988836263     steps=   73 RMS= 0.69783E-02 Markov E=    -121.069740346869     t=     2236.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36781 E=    -119.799135405943     steps=  108 RMS= 0.79434E-02 Markov E=    -121.069740346869     t=     2236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36782 E=    -120.167735347898     steps=   83 RMS= 0.62934E-02 Markov E=    -121.069740346869     t=     2236.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36783 E=    -120.823703303416     steps=   92 RMS= 0.77092E-02 Markov E=    -121.069740346869     t=     2236.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36784 E=    -120.610639660285     steps=  108 RMS= 0.65669E-02 Markov E=    -121.069740346869     t=     2236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36785 E=    -120.341610014813     steps=   73 RMS= 0.66735E-02 Markov E=    -121.069740346869     t=     2236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36786 E=    -119.704871627961     steps=  104 RMS= 0.70043E-02 Markov E=    -121.069740346869     t=     2236.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36787 E=    -120.361915380579     steps=  100 RMS= 0.49757E-02 Markov E=    -121.069740346869     t=     2236.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36788 E=    -119.847014811707     steps=   64 RMS= 0.77641E-02 Markov E=    -121.069740346869     t=     2236.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36789 E=    -119.722340901066     steps=  117 RMS= 0.78204E-02 Markov E=    -121.069740346869     t=     2236.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36790 E=    -119.343565261663     steps=   87 RMS= 0.64957E-02 Markov E=    -121.069740346869     t=     2236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36791 E=    -119.366510604185     steps=   82 RMS= 0.77542E-02 Markov E=    -121.069740346869     t=     2236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36792 E=    -119.897524778199     steps=  114 RMS= 0.69015E-02 Markov E=    -121.069740346869     t=     2236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36793 E=    -120.810594197028     steps=  126 RMS= 0.70205E-02 Markov E=    -121.069740346869     t=     2237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36794 E=    -120.715101291054     steps=  109 RMS= 0.74831E-02 Markov E=    -121.069740346869     t=     2237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36795 E=    -119.718327988748     steps=  105 RMS= 0.60543E-02 Markov E=    -121.069740346869     t=     2237.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36796 E=    -119.715160281463     steps=  112 RMS= 0.68265E-02 Markov E=    -121.069740346869     t=     2237.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36797 E=    -120.265848793124     steps=   71 RMS= 0.63196E-02 Markov E=    -121.069740346869     t=     2237.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36798 E=    -120.199151357328     steps=  142 RMS= 0.60696E-02 Markov E=    -121.069740346869     t=     2237.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36799 E=    -118.363110338473     steps=  102 RMS= 0.70872E-02 Markov E=    -121.069740346869     t=     2237.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36800 E=    -120.352430888192     steps=  127 RMS= 0.45943E-02 Markov E=    -121.069740346869     t=     2237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36801 E=    -120.647983631269     steps=   78 RMS= 0.60102E-02 Markov E=    -121.069740346869     t=     2237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36802 E=    -120.806098858938     steps=   66 RMS= 0.62122E-02 Markov E=    -121.069740346869     t=     2237.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36803 E=    -120.256372492844     steps=   98 RMS= 0.76884E-02 Markov E=    -121.069740346869     t=     2237.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36804 E=    -120.130561435587     steps=  135 RMS= 0.36973E-02 Markov E=    -121.069740346869     t=     2237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36805 E=    -118.906042068060     steps=   82 RMS= 0.63218E-02 Markov E=    -121.069740346869     t=     2237.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36806 E=    -120.987855462673     steps=   77 RMS= 0.56391E-02 Markov E=    -121.069740346869     t=     2237.7
guidesymopt> initial guidesym value for identity orientation=    -19.82033404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89799509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29415328     iterations=     9 aa      1.82612        -1.16667        0.338007    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40909031     iterations=     8 aa     0.714650       -0.639835        0.124253    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40222774     iterations=     9 aa     0.526276        0.805291        0.444666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19122910     iterations=    15 aa    -0.821822        0.218867         1.03068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11431951     iterations=     8 aa      1.10999        -1.11038         2.44480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67164373     iterations=    10 aa     0.448494        -1.85463        0.458810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11431951     iterations=    22 aa     0.525223        -1.23688         1.82997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29415328     iterations=    18 aa     -1.16106       -0.202120         1.86567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87142985     iterations=     8 aa     -1.44354        0.764767        -1.84618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29415328     iterations=    20 aa    -0.532480        0.843265       -0.269962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21296908     iterations=    24 aa    -0.790921        -1.66747       -0.974909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80634787     iterations=     8 aa     -2.56172        -1.93047       -0.796470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73082022     iterations=     9 aa      1.16239         1.55265         2.01450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98983922     iterations=    14 aa      1.07441         1.03055       -0.440756    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81496456     iterations=    17 aa     0.537296         2.63211         1.15990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13679706     iterations=     9 aa      2.02468       -0.575908        0.968769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40222774     iterations=     7 aa     0.917168        0.337589       -0.734016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78144427     iterations=     6 aa     0.541577         2.15474         1.67901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79087938     iterations=     7 aa     -2.19861        -2.09065       -0.241807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29415328     iterations=    19 aa      1.21765        -1.77233       -0.126416    
guidesymopt> BEST orientation guidesym value     -20.40909031     for aa     0.7146498750       -0.6398352957        0.1242529222     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9878555     RMS=    0.5639136958E-02
guidesymcheck> mean and sd:         0.5304703394        0.4149992306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.0098409909        2.0098409909       -3.5119959795
guidesymcheck> mean and sd:         0.4631466844        0.3023480512 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36807 E=    -120.003587724387     steps=  103 RMS= 0.66206E-02 Markov E=    -120.987855462673     t=     2237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36808 E=    -120.753819859572     steps=   97 RMS= 0.78882E-02 Markov E=    -120.987855462673     t=     2237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36809 E=    -120.365094233483     steps=   97 RMS= 0.68888E-02 Markov E=    -120.987855462673     t=     2237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36810 E=    -121.008971391821     steps=  167 RMS= 0.74909E-02 Markov E=    -120.987855462673     t=     2238.0
guidesymopt> initial guidesym value for identity orientation=    -20.01343353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50406044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71826900     iterations=    11 aa     -1.32446        -1.35486         1.86205    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65827971     iterations=    13 aa      2.31633         1.55425         1.17442    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65827971     iterations=    10 aa     0.252789E-01    0.884898        -1.44312    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06844793     iterations=    10 aa     0.871849         1.34242       -0.693512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07841167     iterations=     9 aa     0.281488       -0.465197       -0.137358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50406044     iterations=     9 aa      1.03103       -0.339369        -1.83512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10293481     iterations=     7 aa      2.56066        -1.82185       -0.100651    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65827971     iterations=    14 aa    -0.618194        0.518918        0.253782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29893624     iterations=    13 aa     0.104036         2.21591        -1.02901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03615489     iterations=     6 aa    -0.642872        0.126234        -2.67835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29893624     iterations=    10 aa    -0.708922E-01    -1.23427        -1.54223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03615489     iterations=     7 aa     0.631438       -0.311330         2.92880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36415843     iterations=    21 aa    -0.554888        -1.02961        0.238191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37480105     iterations=    16 aa      1.81312        -2.10963        0.975481    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65827971     iterations=    12 aa      2.52023        0.483739        0.931968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07137047     iterations=    13 aa    -0.535936        -1.67396       -0.785828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03615489     iterations=    10 aa     0.612408       -0.323710         2.87516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35036518     iterations=    11 aa    -0.909460E-01   -0.940289         1.47784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07841167     iterations=     9 aa     0.579755       -0.130577         1.43028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00888908     iterations=     7 aa      1.09661        -1.62916        -1.05113    
guidesymopt> BEST orientation guidesym value     -20.65827971     for aa     0.2527886066E-01    0.8848982801        -1.443115614     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0089714     RMS=    0.7490884507E-02
guidesymcheck> mean and sd:         0.4442661306        0.3300319498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6241213291        1.6241213291       -3.1253278591
guidesymcheck> mean and sd:         0.4571126532        0.3479067868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5107701305        2.5021682030       -3.5300021908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36811 E=    -119.544830971685     steps=   76 RMS= 0.79587E-02 Markov E=    -121.008971391821     t=     2238.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36812 E=    -118.824345263280     steps=  114 RMS= 0.73883E-02 Markov E=    -121.008971391821     t=     2238.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36813 E=    -119.942476842362     steps=  118 RMS= 0.66176E-02 Markov E=    -121.008971391821     t=     2238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36814 E=    -118.819976320372     steps=   68 RMS= 0.79011E-02 Markov E=    -121.008971391821     t=     2238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36815 E=    -120.607984705641     steps=   65 RMS= 0.63266E-02 Markov E=    -121.008971391821     t=     2238.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36816 E=    -120.835896505429     steps=   67 RMS= 0.62609E-02 Markov E=    -121.008971391821     t=     2238.3
guidesymopt> initial guidesym value for identity orientation=    -20.12255723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76916667    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76916667     iterations=    11 aa    -0.987980E-01    0.842224        -1.13518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60408486     iterations=    12 aa    -0.392957         2.21055       -0.660653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69203687     iterations=    26 aa    -0.283760        -2.29278        0.909331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49438543     iterations=     9 aa     -1.67966         1.77413         1.21718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42832796     iterations=    25 aa      2.12104        -1.92386         1.03972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51569611     iterations=     7 aa     -1.43370        0.324163        -2.01099    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76916667     iterations=    18 aa     -1.15086        -2.37903        -1.02830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69801958     iterations=     9 aa     0.470698         2.32599        0.653855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57911680     iterations=    17 aa     -1.64781         1.22303        0.819772E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69203687     iterations=    27 aa     0.547112        -2.41760         1.22648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17921425     iterations=     8 aa     0.337591        0.249342       -0.275187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69801958     iterations=     7 aa    -0.902683       -0.119473        -1.11304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00803142     iterations=    13 aa     -1.59392       -0.451984E-01    0.766187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69203687     iterations=    10 aa     -2.18973       -0.295185       -0.563889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49438543     iterations=     8 aa     -1.38272        0.393758        -2.60069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22829154     iterations=     6 aa    -0.332907        -1.67722       -0.662173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19298037     iterations=    14 aa     -1.53660         1.80667        -1.30913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57911680     iterations=     7 aa     -1.65869         1.20871        0.928712E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17921425     iterations=     7 aa     -2.73726       -0.474141       -0.335057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30591078     iterations=    10 aa      1.60101         2.46712       -0.684251    
guidesymopt> BEST orientation guidesym value     -20.76916667     for aa    -0.9879797969E-01    0.8422243088        -1.135177868     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8358965     RMS=    0.6260887840E-02
guidesymcheck> mean and sd:         0.4751102747        0.3650293477 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6544802319        1.6544802319       -3.2307863298
      29        1.6683285222        1.6683285222       -3.9523968636
guidesymcheck> suggest replacing atom       29 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36817 E=     -119.0137517512 steps=   75 RMS= 0.72680E-02                               t=     2238.4
guidesymcheck> suggest replacing atom       57 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36818 E=     -120.8362829893 steps=   26 RMS= 0.63803E-02                               t=     2238.4
guidesymcheck> mean and sd:         0.4635713314        0.3425698926 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36819 E=    -119.875101083961     steps=  137 RMS= 0.71339E-02 Markov E=    -120.835896505429     t=     2238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36820 E=    -119.333169523081     steps=   81 RMS= 0.65711E-02 Markov E=    -120.835896505429     t=     2238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36821 E=    -119.708451620867     steps=   71 RMS= 0.72772E-02 Markov E=    -120.835896505429     t=     2238.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36822 E=    -120.995671882206     steps=  153 RMS= 0.62555E-02 Markov E=    -120.835896505429     t=     2238.6
guidesymopt> initial guidesym value for identity orientation=    -20.33069621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78124765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46510615     iterations=     7 aa     -1.18256        0.170284        -1.06987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68879257     iterations=     7 aa      2.33717         1.59323        -1.54332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05569957     iterations=    14 aa    -0.951599E-01    0.646259        0.202466    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85051310     iterations=    15 aa     -1.36466         2.09118         1.40453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78124765     iterations=    10 aa      2.50802       -0.127522       -0.915575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83090464     iterations=    20 aa    -0.645695        0.424403        0.367922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38027194     iterations=    10 aa    -0.155257        -1.04315        0.321700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46510615     iterations=     8 aa      1.38641         1.49965        0.460911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26457151     iterations=    20 aa      1.15458        -1.29269        -1.62309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83090464     iterations=    15 aa      1.97945        -1.32290        0.177870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30688685     iterations=    13 aa      1.30704        0.977894        -1.84948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68879257     iterations=    17 aa     0.875339         2.23943        -1.14523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68879257     iterations=    10 aa      1.20642        0.623380         2.42792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79300687     iterations=    16 aa     0.295229        0.953261         1.07237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37735844     iterations=     8 aa      1.87658        0.142258        -2.17935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16580578     iterations=     7 aa     -1.13134         1.67794        -1.26316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07996945     iterations=    10 aa     -1.45806        -1.23711         1.74358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22617710     iterations=     9 aa     0.674630        -1.34599       -0.171255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83090464     iterations=    18 aa      2.07681        -1.17807        0.247210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01720821     iterations=     8 aa     -2.63606       -0.265812        -1.08982    
guidesymopt> BEST orientation guidesym value     -20.85051310     for aa     -1.364657217         2.091181383         1.404534745     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9956719     RMS=    0.6255492759E-02
guidesymcheck> mean and sd:         0.4945966871        0.3205793637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5890315249        1.5890315249       -3.4920266416
guidesymcheck> mean and sd:         0.4696336677        0.2751752926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3048047907        1.7854864691       -3.5482687845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36823 E=    -120.730052978223     steps=  136 RMS= 0.77422E-02 Markov E=    -120.995671882206     t=     2238.8
guidesymopt> initial guidesym value for identity orientation=    -20.29259637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34158138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30949698     iterations=     9 aa      2.19836         1.77537        -1.08121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44829952     iterations=    17 aa      1.20520        0.655991         1.26740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29675994     iterations=    12 aa      1.53552       -0.483542E-02   -0.587985E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34158138     iterations=    27 aa      1.04615        -1.11144         2.52630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56089387     iterations=    17 aa    -0.858724        -2.88311        0.481425E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78581662     iterations=     9 aa      1.82119        -1.19899        0.237476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69837098     iterations=    12 aa    -0.909901       -0.169145E-01     1.10164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43238048     iterations=     8 aa      1.11725       -0.791386       -0.820217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12338284     iterations=     7 aa      1.67272        0.710164         2.04586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17807428     iterations=     6 aa      2.23708       -0.487704       -0.321059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46651321     iterations=     9 aa    -0.152062         2.23043       -0.693938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78935069     iterations=    18 aa     0.499437        0.734874        0.171727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01400965     iterations=     8 aa     0.587868       -0.456884        -1.12128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99210467     iterations=    10 aa     0.466663       -0.947352         2.20565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78581662     iterations=    10 aa    -0.239616        -2.33984       -0.958518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99210467     iterations=    12 aa    -0.901727       -0.110486        -1.34592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29675994     iterations=    21 aa     0.651970        -2.43281         2.36773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43238048     iterations=     6 aa     0.783829        -1.26116        -1.47470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47360451     iterations=    12 aa     -1.56019        -1.38599        -1.52655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78935069     iterations=    13 aa    -0.114769        0.978105         1.49466    
guidesymopt> BEST orientation guidesym value     -21.34158138     for aa      1.046145480        -1.111436977         2.526300962     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7300530     RMS=    0.7742212919E-02
guidesymcheck> mean and sd:         0.3921337018        0.2980383464 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4248078178        0.4033399372 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.8716464650        2.5666441319       -3.4013108245
      36        2.1548492907        2.9429685144       -2.4908799919
guidesymcheck> suggest replacing atom       36 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36824 E=     -119.7568141317 steps=   62 RMS= 0.76908E-02                               t=     2238.8
guidesymcheck> suggest replacing atom        3 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36825 E=     -118.8841264892 steps=   84 RMS= 0.73619E-02                               t=     2238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36826 E=    -118.671365184896     steps=   73 RMS= 0.76559E-02 Markov E=    -120.730052978223     t=     2238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36827 E=    -120.157845268546     steps=   89 RMS= 0.76073E-02 Markov E=    -120.730052978223     t=     2239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36828 E=    -120.730449081441     steps=   57 RMS= 0.61100E-02 Markov E=    -120.730052978223     t=     2239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36829 E=    -120.729885065312     steps=   87 RMS= 0.79450E-02 Markov E=    -120.730449081441     t=     2239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36830 E=    -118.519761564083     steps=   94 RMS= 0.79401E-02 Markov E=    -120.729885065312     t=     2239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36831 E=    -120.635176947874     steps=   62 RMS= 0.75120E-02 Markov E=    -120.729885065312     t=     2239.1
guidesymopt> initial guidesym value for identity orientation=    -20.49571965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64374258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65398685     iterations=    14 aa      1.12340        0.645438         2.21134    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65398685     iterations=    12 aa     0.979185E-01    -1.10486        -1.38737    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19743157     iterations=    12 aa    -0.183082        -1.12730        0.971895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94051254     iterations=    10 aa      1.56047        -1.47807       -0.163657E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69792528     iterations=     7 aa    -0.168955        0.951172E-01     2.78098    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40455595     iterations=     8 aa    -0.366524         1.61327        -1.39995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60517977     iterations=    10 aa     -1.49647        -1.09112        0.983615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60517977     iterations=     6 aa     0.127528        -1.90694        -2.25673    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19743157     iterations=     6 aa    -0.239256        -1.10707        0.879808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94051254     iterations=    10 aa     -1.09949       -0.753558         2.40002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69792528     iterations=    17 aa      3.18136        0.379109E-01    0.205303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60517977     iterations=    16 aa    -0.185003         2.27298        -1.89988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45981078     iterations=    11 aa     0.981467         1.38564        -1.17795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35964915     iterations=    12 aa      1.64595         1.68287        0.488196    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19743157     iterations=    18 aa     0.532985        -1.21695         1.96638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60517977     iterations=    15 aa     -1.56523        0.868759       -0.658657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45981078     iterations=    11 aa      1.37198        -1.02529         1.20279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60517977     iterations=    21 aa     -1.42819         1.14952       -0.900557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60517977     iterations=     9 aa    -0.126630         2.13708         2.53013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60517977     iterations=    23 aa     0.816728         1.46605         1.79342    
guidesymopt> BEST orientation guidesym value     -21.19743157     for aa    -0.1830818614        -1.127297815        0.9718948373     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6351769     RMS=    0.7512017850E-02
guidesymcheck> mean and sd:         0.4162861585        0.3514622939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0779243668        2.0779243668       -3.7750821073
guidesymcheck> mean and sd:         0.4285541403        0.3638387426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.8447941161        2.7765684485       -3.4755793048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36832 E=    -120.636767899130     steps=   56 RMS= 0.65376E-02 Markov E=    -120.635176947874     t=     2239.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36833 E=    -120.068897602412     steps=   91 RMS= 0.74279E-02 Markov E=    -120.636767899130     t=     2239.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36834 E=    -120.730085332229     steps=   64 RMS= 0.76514E-02 Markov E=    -120.636767899130     t=     2239.3
guidesymopt> initial guidesym value for identity orientation=    -20.42313093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83734591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11943179     iterations=    11 aa     -1.04496       -0.977909        -1.86844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63510941     iterations=    14 aa     -1.77202        -1.92943       -0.474771E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61305994     iterations=    15 aa     0.945620        0.416498         1.94461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77932039     iterations=    13 aa     -2.44304        0.907213        -1.12457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62629254     iterations=    12 aa      2.81092        -1.37951        0.209806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55429830     iterations=    15 aa     -1.53950        0.961796       -0.793946    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13707485     iterations=    10 aa     0.201754         2.15049        0.767931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77932039     iterations=    15 aa     -1.00138        0.868758         2.86628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63510941     iterations=    10 aa    -0.258475        0.585493         2.12245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60522103     iterations=     8 aa     0.867733       -0.532245        0.315319    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61920816     iterations=    24 aa      2.46935       -0.512008E-01   -0.778303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55429830     iterations=     7 aa     -1.17699         1.54724        -1.28772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77932039     iterations=    15 aa      1.59313        -2.17861         1.21933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60522103     iterations=    16 aa     0.761160       -0.668838        0.369731E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44544189     iterations=    12 aa    -0.303833        -1.91231        0.689516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60522103     iterations=    10 aa     -2.26677       -0.747445         1.14328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60522103     iterations=     7 aa     0.819838       -0.597765        0.169688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77932039     iterations=    18 aa     -2.46412        0.235586       -0.926197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93105705     iterations=    10 aa      1.23693        -1.76972       -0.235739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77932039     iterations=    11 aa    -0.623392        0.962150         2.38752    
guidesymopt> BEST orientation guidesym value     -21.13707485     for aa     0.2017543509         2.150485105        0.7679308160     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7300853     RMS=    0.7651436957E-02
guidesymcheck> mean and sd:         0.4356184454        0.3684994257 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8383569427        1.8383569427       -3.3999754674
guidesymcheck> mean and sd:         0.4215223008        0.3450246291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9448080705        3.3274790296       -3.6773173806
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36835 E=    -120.729317164147     steps=   71 RMS= 0.62615E-02 Markov E=    -120.730085332229     t=     2239.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36836 E=    -119.062672084282     steps=   84 RMS= 0.73974E-02 Markov E=    -120.729317164147     t=     2239.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36837 E=    -119.802151986484     steps=  109 RMS= 0.73616E-02 Markov E=    -120.729317164147     t=     2239.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36838 E=    -120.728856408148     steps=   56 RMS= 0.70989E-02 Markov E=    -120.729317164147     t=     2239.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36839 E=    -120.851551360844     steps=  101 RMS= 0.66727E-02 Markov E=    -120.728856408148     t=     2239.6
guidesymopt> initial guidesym value for identity orientation=    -20.66904399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87021986    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87352668     iterations=     7 aa     -1.19836        -2.80199        0.629665E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37244212     iterations=     6 aa    -0.340118         1.65864        -1.45169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63922851     iterations=    13 aa      1.37451        0.300933        0.315360    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92773660     iterations=    18 aa    -0.657814        0.795640        -2.77049    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58822707     iterations=    17 aa    -0.534599         1.72620        0.414362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69646608     iterations=    13 aa     -1.99496         1.00646        0.375858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87352668     iterations=     9 aa     0.132241       -0.560906E-01    -3.04463    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11627906     iterations=    10 aa      1.09921        -1.83846       -0.335454    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11627906     iterations=     6 aa    -0.710322E-01     1.11232        -1.37522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04803153     iterations=     8 aa      1.91530        0.887687       -0.512560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87352668     iterations=    10 aa     -2.86016        -1.11856       -0.986574E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50747894     iterations=     9 aa     -1.40078         1.56102         1.14961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45495613     iterations=     6 aa      1.53787        -1.78119         1.04564    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11627906     iterations=    10 aa      1.66394        -1.32149        0.903898E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55958730     iterations=    14 aa    -0.249842        -2.66865        0.369643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51117295     iterations=    10 aa      1.49518        0.857492        -2.20427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04803153     iterations=    21 aa     -1.02102         1.63093        -3.09996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25174822     iterations=     6 aa     0.553906E-01    -1.67828         1.49817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87352668     iterations=     7 aa     -3.03775       -0.534674       -0.118120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63922851     iterations=     8 aa     -1.39193        -1.22543         1.00157    
guidesymopt> BEST orientation guidesym value     -21.11627906     for aa      1.663944142        -1.321490846        0.9038981078E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8515514     RMS=    0.6672715075E-02
guidesymcheck> mean and sd:         0.4273252909        0.2989002614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4949235725        1.4949235725       -3.1160828967
guidesymcheck> mean and sd:         0.4406768010        0.3736690054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.4901692763        3.8055499900       -3.6963827196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36840 E=    -120.805143747539     steps=   65 RMS= 0.68839E-02 Markov E=    -120.851551360844     t=     2239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36841 E=    -120.553284426377     steps=   76 RMS= 0.74609E-02 Markov E=    -120.851551360844     t=     2239.7
guidesymopt> initial guidesym value for identity orientation=    -20.64063125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74913483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71696831     iterations=    15 aa     0.457373         2.35229        -1.11883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64709100     iterations=    10 aa    -0.793768         1.67752        0.658127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64709100     iterations=     7 aa    -0.662541        -1.21152       -0.802323    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15699852     iterations=    14 aa     0.823133E-01     1.09574        -1.66754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00537528     iterations=     8 aa     -1.97291         1.79538         1.60757    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15699852     iterations=    12 aa     0.308220         1.12987        -2.00562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15699852     iterations=     9 aa     0.628194         1.13168        -2.41814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00537528     iterations=     9 aa     0.768728        -1.18591         2.25067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75228331     iterations=    11 aa      1.08788        0.328740       -0.528140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95828910     iterations=    10 aa     -1.83246        -1.40425       -0.190045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75228331     iterations=    16 aa    -0.249817        -2.18586         1.05360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87875049     iterations=    18 aa    -0.175965       -0.253931        -1.13865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95828910     iterations=    14 aa    -0.165416        0.945567         1.68929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55092846     iterations=    11 aa      2.52125       -0.218015       -0.583980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95828910     iterations=    12 aa     0.558860        0.627675        0.785543E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61300147     iterations=    11 aa    -0.330703        -1.55188       -0.841951E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00537528     iterations=     9 aa     0.503557E-02     2.17500        0.854437    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15699852     iterations=    11 aa    -0.231969        0.992955        -1.11836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45817601     iterations=    14 aa     0.932575         1.10973        -1.75187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33978349     iterations=     9 aa    -0.543844       -0.869957         1.29507    
guidesymopt> BEST orientation guidesym value     -21.15699852     for aa     0.3082198042         1.129871017        -2.005619085     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5532844     RMS=    0.7460851073E-02
guidesymcheck> mean and sd:         0.4474928715        0.3542083775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.0256811839        2.0256811839       -3.2071703948
guidesymcheck> mean and sd:         0.4417031086        0.3226704699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5726659709        3.5983471548       -3.2071703948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36842 E=    -119.326382681151     steps=  112 RMS= 0.68787E-02 Markov E=    -120.553284426377     t=     2239.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36843 E=    -120.313516808742     steps=   64 RMS= 0.66378E-02 Markov E=    -120.553284426377     t=     2239.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36844 E=    -120.492765538000     steps=  116 RMS= 0.60126E-02 Markov E=    -120.553284426377     t=     2239.9
guidesymopt> initial guidesym value for identity orientation=    -20.39765574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66579438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07898350     iterations=    26 aa     -3.24139        0.508232         1.67396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51821099     iterations=     7 aa      1.56943       -0.353329        -1.95679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29550553     iterations=     7 aa     0.290476        -2.69309        -1.36406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48361831     iterations=    16 aa      1.43798        0.126155       -0.171220    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07898350     iterations=    12 aa    -0.525210       -0.948599        0.357398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82781658     iterations=    15 aa     -2.23123        0.420119        0.715617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82781658     iterations=    10 aa     0.508983       -0.827784       -0.347886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48361831     iterations=    14 aa     -1.59486        0.850373        -1.00017    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09169923     iterations=    12 aa     0.897272        0.132775        -1.31792    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09169923     iterations=     7 aa     0.322044        0.789392        0.626323    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14991991     iterations=    15 aa      2.00032       -0.985284        0.312981    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14991991     iterations=    12 aa     0.646580         1.08786        -2.47024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09169923     iterations=     8 aa     0.990139       -0.642375        -2.62356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33622463     iterations=     9 aa      1.60033         2.62061        0.394047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60516877     iterations=     7 aa     0.484635        -1.36611         1.12123    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14991991     iterations=     8 aa      1.17810        -1.89154       -0.300764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09169923     iterations=     9 aa    -0.925952        0.854080         2.82898    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14991991     iterations=     7 aa     0.493323         1.09629        -2.27631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07898350     iterations=    15 aa    -0.144752        -1.12518         1.03359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07898350     iterations=     9 aa     0.701476         1.97313        0.443959    
guidesymopt> BEST orientation guidesym value     -21.14991991     for aa     0.4933231853         1.096291529        -2.276308535     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4927655     RMS=    0.6012570623E-02
guidesymcheck> mean and sd:         0.4284139290        0.3497745225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6255366323        1.6255366323       -3.1205840586
guidesymcheck> mean and sd:         0.4438172449        0.3485700068 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36845 E=    -119.798637807040     steps=   77 RMS= 0.72759E-02 Markov E=    -120.492765538000     t=     2240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36846 E=    -119.684477015162     steps=  135 RMS= 0.69387E-02 Markov E=    -120.492765538000     t=     2240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36847 E=    -120.443388671524     steps=  172 RMS= 0.57148E-02 Markov E=    -120.492765538000     t=     2240.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36848 E=    -120.170779572565     steps=   69 RMS= 0.75168E-02 Markov E=    -120.492765538000     t=     2240.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36849 E=    -120.315564714809     steps=  113 RMS= 0.72803E-02 Markov E=    -120.492765538000     t=     2240.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36850 E=    -120.268221104543     steps=  150 RMS= 0.78839E-02 Markov E=    -120.492765538000     t=     2240.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36851 E=    -119.178829224148     steps=   90 RMS= 0.73019E-02 Markov E=    -120.492765538000     t=     2240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36852 E=    -120.323197040382     steps=   81 RMS= 0.78727E-02 Markov E=    -120.492765538000     t=     2240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36853 E=    -120.433916398910     steps=  104 RMS= 0.78959E-02 Markov E=    -120.492765538000     t=     2240.5
guidesymopt> initial guidesym value for identity orientation=    -20.53953759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75254930    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00066220     iterations=    19 aa    -0.426896         2.16601       -0.723624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49545991     iterations=    19 aa     -1.53154        -1.01977       -0.536949    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11378685     iterations=    10 aa    -0.907877         2.20057         1.23017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59970426     iterations=    17 aa     0.933833         2.96615        0.498056    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29087962     iterations=     7 aa     0.129300         1.04806        -1.85442    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29087962     iterations=     8 aa    -0.396017        -2.46279        -1.03577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17768867     iterations=    11 aa     0.919061        0.175915        -1.27484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61403964     iterations=    10 aa     0.252488        -1.33558        0.867716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17768867     iterations=    10 aa     -2.30274       -0.539651       -0.657124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59970426     iterations=    14 aa      2.83465        0.244046        0.183900    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29087962     iterations=    14 aa    -0.967713       -0.421822E-02     1.28471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75254930     iterations=    23 aa     0.213062        -3.28437       -0.157378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70693261     iterations=    10 aa     -1.19748         1.61480        -1.48463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49731169     iterations=    12 aa     -1.95345        0.757575        -1.21337    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29087962     iterations=     7 aa      1.92954         1.98473         1.32647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48872320     iterations=     7 aa     -1.06779        -2.09413       -0.909830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00066220     iterations=    11 aa      1.16079        0.593386         2.18361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69106099     iterations=    26 aa    -0.670756       -0.334567        -1.53222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75254930     iterations=    10 aa      2.94778        0.643751       -0.208000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56566471     iterations=    13 aa    -0.113347       -0.516294         1.23579    
guidesymopt> BEST orientation guidesym value     -21.29087962     for aa      1.929539428         1.984729655         1.326468193     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4339164     RMS=    0.7895864325E-02
guidesymcheck> mean and sd:         0.3883637443        0.2935491286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4548931262        1.4548931262       -3.7685511951
guidesymcheck> mean and sd:         0.4102180411        0.3178356068 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36854 E=    -119.595722510631     steps=   93 RMS= 0.68534E-02 Markov E=    -120.433916398910     t=     2240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36855 E=    -119.925997113093     steps=  101 RMS= 0.67855E-02 Markov E=    -120.433916398910     t=     2240.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36856 E=    -120.388218950719     steps=  155 RMS= 0.74332E-02 Markov E=    -120.433916398910     t=     2240.8
guidesymopt> initial guidesym value for identity orientation=    -20.77256434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98723470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77614855     iterations=    11 aa     -1.09876        0.393667        -1.20027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92108251     iterations=    10 aa    -0.444997        -3.18437       -0.128453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58692596     iterations=     9 aa     0.840521         1.45081        0.268788    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18150478     iterations=    21 aa      1.06354       -0.471481E-02     1.46642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09437314     iterations=    10 aa     -1.68241        -1.54599       -0.109386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02580093     iterations=     9 aa    -0.756833         1.62839        0.935941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57671550     iterations=     6 aa    -0.305022        -1.86445        0.789681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54410924     iterations=     8 aa     0.459312         1.52552        0.884554    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26334685     iterations=     8 aa    -0.979763        0.303522        0.955406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71965886     iterations=    10 aa      3.23378        0.273553       -0.770707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83447830     iterations=     8 aa    -0.495636        -2.03009        0.927572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02580093     iterations=    24 aa     0.807669        -1.33305         1.20821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71965886     iterations=     8 aa     -2.68984        0.627184        0.538785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71965886     iterations=     7 aa      1.08509         2.54844       -0.552596    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26334685     iterations=    11 aa     -1.13571       -0.741218         2.49725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77614855     iterations=    11 aa    -0.184320        -1.30553         1.94426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02580093     iterations=    13 aa     -1.48935       -0.675774        -1.51043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84221410     iterations=    10 aa     0.298477        -2.50884        0.261810    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26334685     iterations=    13 aa    -0.179511         1.01934        -1.05030    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26334685     iterations=     9 aa     -1.10025       -0.947665         2.71120    
guidesymopt> BEST orientation guidesym value     -21.26334685     for aa    -0.1795108490         1.019337479        -1.050302514     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3882190     RMS=    0.7433228317E-02
guidesymcheck> mean and sd:         0.4492618694        0.3179674902 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4433987597        0.3180877933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4514152969        1.8870873136       -3.5142853945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36857 E=    -120.036845479036     steps=   73 RMS= 0.74938E-02 Markov E=    -120.388218950719     t=     2240.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36858 E=    -120.389613785302     steps=   89 RMS= 0.67684E-02 Markov E=    -120.388218950719     t=     2240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36859 E=    -119.965225942806     steps=  127 RMS= 0.78101E-02 Markov E=    -120.389613785302     t=     2241.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36860 E=    -118.931109145209     steps=   96 RMS= 0.55958E-02 Markov E=    -120.389613785302     t=     2241.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36861 E=    -120.205051696693     steps=  128 RMS= 0.69523E-02 Markov E=    -120.389613785302     t=     2241.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36862 E=    -119.805142824760     steps=  128 RMS= 0.74141E-02 Markov E=    -120.389613785302     t=     2241.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36863 E=    -120.207289165303     steps=  143 RMS= 0.54825E-02 Markov E=    -120.389613785302     t=     2241.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36864 E=    -119.564488342378     steps=  128 RMS= 0.58481E-02 Markov E=    -120.389613785302     t=     2241.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36865 E=    -120.390112216928     steps=   85 RMS= 0.62585E-02 Markov E=    -120.389613785302     t=     2241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36866 E=    -120.044771096189     steps=   79 RMS= 0.50667E-02 Markov E=    -120.390112216928     t=     2241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36867 E=    -120.393858113463     steps=   64 RMS= 0.71115E-02 Markov E=    -120.390112216928     t=     2241.5
guidesymopt> initial guidesym value for identity orientation=    -20.81626633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07988537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54777388     iterations=     7 aa     -1.69932       -0.128360       -0.977838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26903664     iterations=    15 aa    -0.907276        0.412241        0.696613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80117557     iterations=     9 aa    -0.909715        0.208928       -0.385497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04829841     iterations=     9 aa    -0.488541        -1.34772       -0.255799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04829841     iterations=    13 aa      1.35221        -1.04138         1.76045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90681859     iterations=    17 aa     0.252012         2.27305        0.780244    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53837410     iterations=    13 aa    -0.536091       -0.965610       -0.318369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90681859     iterations=    13 aa     0.331770         2.25109        0.743054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68429487     iterations=     8 aa      1.68671        0.446899         1.14739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16360335     iterations=    19 aa    -0.837205         2.07000       -0.440447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04829841     iterations=    13 aa    -0.168641        -1.41976        0.122232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63503585     iterations=     7 aa      1.84948       -0.107063       -0.984076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51840655     iterations=     7 aa     -2.87213       -0.644124       -0.422903    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26903664     iterations=    15 aa      1.00230        -1.94278       -0.329679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16360335     iterations=    15 aa     -1.61891        -2.51026         1.48940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86117877     iterations=     8 aa      1.30050        0.514169        0.493846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51840655     iterations=    10 aa    -0.352916        0.256114         2.48424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62491251     iterations=    11 aa     0.565387         1.22868        0.467490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80117557     iterations=    14 aa    -0.903184       -0.261400        0.555027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04829841     iterations=    12 aa     -2.49529        0.177340         2.15302    
guidesymopt> BEST orientation guidesym value     -21.26903664     for aa    -0.9072764604        0.4122408073        0.6966130851     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3938581     RMS=    0.7111461417E-02
guidesymcheck> mean and sd:         0.4622496413        0.3317832380 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4327780011        0.3063600145 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4366685156        1.8323385989       -3.5165506157
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36868 E=    -120.407044608361     steps=   59 RMS= 0.67184E-02 Markov E=    -120.393858113463     t=     2241.5
guidesymopt> initial guidesym value for identity orientation=    -20.79182741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21557915    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21557915     iterations=    10 aa      1.00535       -0.657152        -2.57375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.11891529     iterations=    19 aa    -0.161484         1.73094        0.443169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63916910     iterations=    14 aa      1.68233        0.544366E-01    0.807961    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.38724160     iterations=    11 aa     0.228624         1.10188        -1.82292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63916910     iterations=    18 aa     0.804188        -1.49346       -0.884440    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73284642     iterations=    15 aa      1.32023        -2.02507       -0.976197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11891529     iterations=    20 aa     0.338962         1.68445        0.125202E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11891529     iterations=    11 aa     -1.56068       -0.554486        -1.63874    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38724160     iterations=    17 aa    -0.981417        -2.32385        -1.21951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62022369     iterations=     8 aa     0.356252         1.88728         1.05937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92002607     iterations=     9 aa     -1.55738         2.68563        0.175383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92002607     iterations=     7 aa    -0.548480E-01   -0.105593        0.576919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98755207     iterations=    12 aa     0.722536         2.11684        0.539008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21557915     iterations=    13 aa     -2.30909       -0.498316       -0.625755    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38724160     iterations=    10 aa    -0.620269        0.732350       -0.171758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92002607     iterations=    24 aa      1.34674         2.71344        0.537999E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38724160     iterations=    12 aa     -1.95286        -1.99045        -1.44892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91199833     iterations=     8 aa      1.23343       -0.531314        -1.79497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59683691     iterations=    12 aa    -0.391422E-01     1.44452         1.24560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21557915     iterations=    15 aa     0.996452       -0.154513        -1.81915    
guidesymopt> BEST orientation guidesym value     -21.38724160     for aa    -0.9814166956        -2.323851414        -1.219512034     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4070446     RMS=    0.6718367389E-02
guidesymcheck> mean and sd:         0.3824625639        0.2586296047 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2424394992        1.2424394992       -3.4957052034
guidesymcheck> mean and sd:         0.4113554133        0.3020723714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36869 E=    -119.707336429564     steps=  146 RMS= 0.60180E-02 Markov E=    -120.407044608361     t=     2241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36870 E=    -120.340780525589     steps=   96 RMS= 0.58459E-02 Markov E=    -120.407044608361     t=     2241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36871 E=    -119.978878080034     steps=  103 RMS= 0.75028E-02 Markov E=    -120.407044608361     t=     2241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36872 E=    -120.357216844971     steps=  109 RMS= 0.76858E-02 Markov E=    -120.407044608361     t=     2241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36873 E=    -119.130176419534     steps=  115 RMS= 0.64338E-02 Markov E=    -120.407044608361     t=     2241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36874 E=    -120.016902755781     steps=  118 RMS= 0.73495E-02 Markov E=    -120.407044608361     t=     2242.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36875 E=    -120.344748044003     steps=   87 RMS= 0.38629E-02 Markov E=    -120.407044608361     t=     2242.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36876 E=    -119.890983857275     steps=   72 RMS= 0.53951E-02 Markov E=    -120.407044608361     t=     2242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36877 E=    -120.407201126252     steps=   58 RMS= 0.66434E-02 Markov E=    -120.407044608361     t=     2242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36878 E=    -120.507047144108     steps=  136 RMS= 0.69144E-02 Markov E=    -120.407201126252     t=     2242.2
guidesymopt> initial guidesym value for identity orientation=    -21.00397388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09380802    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44324374     iterations=     7 aa     0.989990         1.29415         2.12551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61951327     iterations=     6 aa    -0.283291E-01   -0.549002        0.495384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66885504     iterations=     8 aa      1.96786         1.28869        0.689450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59952862     iterations=    12 aa     0.926599E-01     1.93838        -1.94439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47057894     iterations=     7 aa    -0.391590        -1.63199         1.07450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49245744     iterations=    10 aa    -0.975942        -1.68984       -0.424866    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14409760     iterations=     9 aa      1.11213        0.533747         2.20669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09380802     iterations=    11 aa    -0.608542E-01   -0.620067E-01   -0.368822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64651071     iterations=    10 aa     0.124649E-01   -0.464386         1.24607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49529193     iterations=     6 aa     0.678159        0.127932E-01    0.169014    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18035722     iterations=    11 aa     -2.01692       -0.430025       -0.548511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09380802     iterations=    20 aa    -0.961798E-01   -0.142328E-01    -1.66364    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18035722     iterations=    13 aa     -1.80180       -0.924034       -0.218754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14409760     iterations=    16 aa    -0.318363        -1.11995        -1.94629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05008887     iterations=     8 aa    -0.444393E-01   -0.958079         1.57148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05151739     iterations=    14 aa     0.547823        -1.36356         1.09683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99396528     iterations=     7 aa      1.69102       -0.794131         1.88252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09380802     iterations=     9 aa    -0.771208E-01   -0.451534E-01   -0.898673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44324374     iterations=     9 aa      1.20015         2.35126        -1.92849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92846586     iterations=    23 aa      1.10647       -0.826686        -1.55238    
guidesymopt> BEST orientation guidesym value     -21.18035722     for aa     -2.016923589       -0.4300247034       -0.5485109771     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5070471     RMS=    0.6914356717E-02
guidesymcheck> mean and sd:         0.4258223588        0.3041784305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5351235565        1.5351235565       -3.7980481895
guidesymcheck> mean and sd:         0.4584616499        0.3582310563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5961846499        3.1313082064       -3.7980481895
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36879 E=    -118.923903811731     steps=   89 RMS= 0.72394E-02 Markov E=    -120.507047144108     t=     2242.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36880 E=    -120.265322328430     steps=   79 RMS= 0.66267E-02 Markov E=    -120.507047144108     t=     2242.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36881 E=    -119.347107678976     steps=  123 RMS= 0.67271E-02 Markov E=    -120.507047144108     t=     2242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36882 E=    -120.058803472604     steps=  120 RMS= 0.60845E-02 Markov E=    -120.507047144108     t=     2242.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36883 E=    -119.702756360840     steps=   83 RMS= 0.64953E-02 Markov E=    -120.507047144108     t=     2242.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36884 E=    -119.471876903814     steps=  116 RMS= 0.68710E-02 Markov E=    -120.507047144108     t=     2242.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36885 E=    -119.715225854928     steps=   83 RMS= 0.56089E-02 Markov E=    -120.507047144108     t=     2242.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36886 E=    -119.468125780242     steps=   84 RMS= 0.63430E-02 Markov E=    -120.507047144108     t=     2242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36887 E=    -120.599244177349     steps=   68 RMS= 0.50501E-02 Markov E=    -120.507047144108     t=     2242.7
guidesymopt> initial guidesym value for identity orientation=    -20.92025075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94437440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84299773     iterations=     8 aa     0.249243       -0.301540       -0.143530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52917132     iterations=    11 aa     0.637443E-01    -1.30923         2.60553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51023970     iterations=    10 aa      1.26269        0.216559        0.335355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84299773     iterations=     8 aa     0.106016       -0.393450       -0.987239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84299773     iterations=     9 aa     0.232311       -0.315683       -0.254720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69407627     iterations=    10 aa      1.06510        -1.33083        -1.69264    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96614183     iterations=    15 aa     0.499477       -0.770422       -0.458290    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30408781     iterations=    15 aa    -0.798815        0.534841        0.473141    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30408781     iterations=     5 aa      2.31657         1.20448         1.30507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55287224     iterations=    10 aa     -1.44851         1.14690        0.329101    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30408781     iterations=    16 aa     -1.09687       -0.130624         1.76234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47151869     iterations=     7 aa     0.354736         1.15821       -0.191020    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30408781     iterations=    11 aa    -0.172063        0.983198        -1.01457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98444648     iterations=     7 aa    -0.401274       -0.698605        0.673681    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30408781     iterations=    13 aa     -1.91667        -1.95355        -1.40653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54947761     iterations=    10 aa      1.22692         1.13798       -0.171852    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.30408781     iterations=     8 aa      2.01664         1.99942         1.46077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19147274     iterations=     8 aa    -0.242389         1.35450         1.89077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87261393     iterations=    15 aa      1.87814        0.713149        -1.44551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98444648     iterations=     8 aa    -0.480995       -0.634350        0.432745    
guidesymopt> BEST orientation guidesym value     -21.30408781     for aa     -1.096867121       -0.1306237686         1.762337543     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5992442     RMS=    0.5050121128E-02
guidesymcheck> mean and sd:         0.4201234164        0.3364270532 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4206369533        0.3301818042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6388974794        2.9461030730       -3.3104870545
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36888 E=    -119.948569113835     steps=  135 RMS= 0.53130E-02 Markov E=    -120.599244177349     t=     2242.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36889 E=    -119.937535362425     steps=  120 RMS= 0.69568E-02 Markov E=    -120.599244177349     t=     2242.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36890 E=    -120.032768646520     steps=   98 RMS= 0.54900E-02 Markov E=    -120.599244177349     t=     2242.9
guidesymopt> initial guidesym value for identity orientation=    -20.69461162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74592127    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87880194     iterations=    11 aa     0.870526        -1.59858        -1.91363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45013671     iterations=    10 aa     -2.10734       -0.817181         1.61171    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89708345     iterations=     7 aa    -0.954437         1.61761        0.943018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82914279     iterations=    12 aa     0.656930E-01     2.35258       -0.936248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71540790     iterations=    12 aa     0.841310         2.03765        0.942595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49190054     iterations=     9 aa      1.65597        -1.72846       -0.705262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37162490     iterations=    12 aa     0.666978        0.835341E-01    0.309784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42108696     iterations=    15 aa     -2.63884        0.735335E-01     1.32643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87880194     iterations=    10 aa    -0.101435         1.99376         2.21241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48249309     iterations=     8 aa    -0.473994        -1.52539        0.902477    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74618883     iterations=    12 aa      1.95786         1.10256       -0.292305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71540790     iterations=     8 aa      1.39316         1.57901        0.560652    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25935114     iterations=     9 aa     -1.01323        0.212292         1.17753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71540790     iterations=     7 aa      1.22861        -2.29749        -1.56151    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25935114     iterations=    11 aa     -1.13236       -0.214830         1.88263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59591293     iterations=    11 aa    -0.478706        -1.72754        -1.74009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74618883     iterations=     7 aa    -0.963536       -0.133734        -1.19245    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25935114     iterations=    17 aa     0.152326        -2.26476       -0.728027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74618883     iterations=     9 aa     -1.35061         2.27319         1.25595    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25935114     iterations=    16 aa      1.54305        -1.52953        0.781363E-01
guidesymopt> BEST orientation guidesym value     -21.25935114     for aa     0.1523264392        -2.264763943       -0.7280271524     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0327686     RMS=    0.5490012622E-02
guidesymcheck> mean and sd:         0.4363267587        0.3817738937 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7717511187        1.7717511187       -3.2874378000
guidesymcheck> mean and sd:         0.4204706105        0.3443917156 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36891 E=    -120.503657989564     steps=   72 RMS= 0.53860E-02 Markov E=    -120.032768646520     t=     2243.0
guidesymopt> initial guidesym value for identity orientation=    -21.04789486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06603740    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23919483     iterations=    13 aa    -0.828901         1.35831         2.53054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13392765     iterations=    13 aa    -0.830870        0.155907E-01    -1.29136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58657249     iterations=     9 aa     0.223760        0.427894        0.882887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91581340     iterations=    11 aa    -0.951229E-01    0.706792        0.658520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06603740     iterations=     9 aa     0.326209        -3.12985        0.405174E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70116663     iterations=    13 aa    -0.237435        0.272094       -0.830377    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23919483     iterations=    11 aa      1.03036        -2.26585         1.52430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71147994     iterations=     7 aa    -0.428673         1.59744        -1.95669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15588771     iterations=    15 aa     -1.01602        0.744651        -2.50199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83842683     iterations=    13 aa    -0.493885        -2.00148         1.62060    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.56952774     iterations=     8 aa     0.640120         1.02148        -2.29061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06603740     iterations=    18 aa     -2.64139         1.65659       -0.180216E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23919483     iterations=    18 aa     0.337128         1.14465         1.14784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71147994     iterations=     7 aa      1.73239        0.682226        0.683722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19342824     iterations=    20 aa     -2.18919        0.497849        0.631475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23919483     iterations=    22 aa      1.68390        -2.10559         1.68738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78005724     iterations=     7 aa    -0.207879         1.87393        -1.76620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00297477     iterations=     9 aa     0.558095E-01    -1.38506        0.444066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13392765     iterations=    10 aa    -0.853191        0.402749        -2.07743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.19342824     iterations=    13 aa     -2.03755        0.849208        0.444390    
guidesymopt> BEST orientation guidesym value     -21.56952774     for aa     0.6401202360         1.021475967        -2.290613488     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5036580     RMS=    0.5385968669E-02
guidesymcheck> mean and sd:         0.4066173761        0.3593900587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5386913268        1.5386913268       -3.7213541987
guidesymcheck> mean and sd:         0.4152386114        0.3524152829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36892 E=    -119.609117354444     steps=   76 RMS= 0.68800E-02 Markov E=    -120.503657989564     t=     2243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36893 E=    -120.887727168892     steps=  241 RMS= 0.74391E-02 Markov E=    -120.503657989564     t=     2243.2
guidesymopt> initial guidesym value for identity orientation=    -20.52246299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33016981    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49389115     iterations=     9 aa    -0.720954        -1.32107       -0.580439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43236202     iterations=     9 aa    -0.910940       -0.786144        0.959188    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33016981     iterations=    17 aa     0.289989        -2.26007       -0.705310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38072317     iterations=     9 aa     0.120021         1.93576         2.13506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30028641     iterations=     8 aa     0.219863       -0.587597         1.98182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43236202     iterations=    10 aa     0.248688        -1.67159         2.60608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46600840     iterations=     9 aa    -0.561449         2.74441       -0.833337E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49389115     iterations=    10 aa     -1.73121       -0.472513        -1.80860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32225934     iterations=     9 aa      1.06874        -1.63632        -1.32474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49389115     iterations=    12 aa    -0.271586         1.66192        0.457049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59504806     iterations=    17 aa    -0.240890        -3.18289       -0.181778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59504806     iterations=    22 aa     0.531245E-01   -0.180200         2.95113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69778720     iterations=    12 aa    -0.915837       -0.138690       -0.991604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42374321     iterations=    10 aa      2.03646        -1.12910        -1.61079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49389115     iterations=    12 aa     -1.11049        -1.10680        -1.03665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59504806     iterations=    10 aa      2.24426        -2.11388       -0.177129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29366836     iterations=    13 aa     0.243388         1.72031        -2.00531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63109695     iterations=     9 aa     -2.35371        0.983384E-03    0.835322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37019307     iterations=     6 aa     -1.68188       -0.587239        0.530639    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33016981     iterations=    20 aa      1.99201       -0.964217        0.396173    
guidesymopt> BEST orientation guidesym value     -21.33016981     for aa     0.2899886681        -2.260067437       -0.7053098382     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8877272     RMS=    0.7439114449E-02
guidesymcheck> mean and sd:         0.4089786461        0.3674787417 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5154990775        1.5154990775       -3.7729210329
guidesymcheck> mean and sd:         0.3959043534        0.3546967420 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36894 E=    -120.894573647549     steps=   81 RMS= 0.76376E-02 Markov E=    -120.887727168892     t=     2243.3
guidesymopt> initial guidesym value for identity orientation=    -20.83128250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90946046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18244283     iterations=    10 aa     0.864794        0.880420       -0.577639    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42730795     iterations=    14 aa     0.957785         1.04902        -2.68213    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42730795     iterations=    20 aa      2.21382         1.40085         1.35557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36139122     iterations=     7 aa     0.369738       -0.872874         1.39438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70044493     iterations=    10 aa     0.390339       -0.803159       -0.270024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86153517     iterations=    16 aa      1.60252         2.20898        -1.32822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69509546     iterations=    10 aa      2.33541       -0.225408       -0.826450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49343099     iterations=    14 aa     -1.59408       -0.796658        0.622711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27029538     iterations=    13 aa     0.602809        -1.48058        0.205141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56069337     iterations=    15 aa      2.33493        0.171170         2.50590    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42730795     iterations=    13 aa     0.165383         1.10061        -1.67462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69509546     iterations=    11 aa      2.28463       -0.965537        -1.10038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24302919     iterations=    14 aa     -1.86129        -2.03084       -0.408660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93561348     iterations=     7 aa     0.723556        0.541724       -0.294287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53739690     iterations=     9 aa      1.52126         1.75039        -1.77431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69509546     iterations=    16 aa     0.619379         2.21062        0.670353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86153517     iterations=    16 aa     -1.24514         1.86446       -0.254017    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42730795     iterations=    10 aa     -1.27421        -2.23080        -1.30477    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42730795     iterations=    11 aa      1.86205        -1.13984        0.286581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90946046     iterations=     6 aa    -0.434428E-01   -0.642845E-01    0.927438    
guidesymopt> BEST orientation guidesym value     -21.42730795     for aa     0.9577845242         1.049017337        -2.682129601     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8945736     RMS=    0.7637596250E-02
guidesymcheck> mean and sd:         0.3795053999        0.3592535003 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3989279565        0.3863340580 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36895 E=    -120.003951879811     steps=  120 RMS= 0.59797E-02 Markov E=    -120.894573647549     t=     2243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36896 E=    -120.543201243321     steps=  123 RMS= 0.64954E-02 Markov E=    -120.894573647549     t=     2243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36897 E=    -120.054879775328     steps=   87 RMS= 0.44311E-02 Markov E=    -120.894573647549     t=     2243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36898 E=    -120.010824581387     steps=   67 RMS= 0.79917E-02 Markov E=    -120.894573647549     t=     2243.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36899 E=    -121.379756392547     steps=  100 RMS= 0.63685E-02 Markov E=    -120.894573647549     t=     2243.6
guidesymopt> initial guidesym value for identity orientation=    -20.36532319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44826627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14706001     iterations=     8 aa     -2.06363       -0.325850         1.44078    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11965203     iterations=    30 aa     0.740944         1.08326        -2.41521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42460717     iterations=    14 aa     0.895838         2.08901        0.494087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96922436     iterations=     9 aa      2.11106       -0.667389       -0.127964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19392211     iterations=    14 aa    -0.227140         2.67867        0.690591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42278184     iterations=    15 aa    -0.451100        -2.23874        0.676535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72542568     iterations=    16 aa     -2.34696       -0.876368         1.17141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14706001     iterations=     8 aa    -0.567880        -1.45396        -1.70198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91610431     iterations=    18 aa      1.80524       -0.428506        -1.13435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14706001     iterations=    11 aa     -2.06481       -0.336933         1.44684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41974916     iterations=    11 aa     0.339202         1.74178        0.118275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72542568     iterations=    15 aa     0.644237       -0.694754       -0.588555E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72542568     iterations=    10 aa     0.957239       -0.254357        0.979399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42460717     iterations=    12 aa    -0.562032       -0.730371        0.383119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72542568     iterations=    11 aa     -1.80263         1.26381        0.201813    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11965203     iterations=    11 aa     0.642364E-01     1.07891        -1.47380    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11965203     iterations=    12 aa     -2.38181        -1.65270        -1.52105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42460717     iterations=     8 aa      2.02642        -1.81118        -1.32707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17451123     iterations=    21 aa     -1.66683        0.341197       -0.435927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36107338     iterations=    21 aa      1.31840       -0.325555        -1.27281    
guidesymopt> BEST orientation guidesym value     -21.11965203     for aa     -2.381814438        -1.652699614        -1.521052598     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3797564     RMS=    0.6368485543E-02
guidesymcheck> mean and sd:         0.3588377540        0.2910641081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3982997161        0.3593098111 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36900 E=    -120.855244724096     steps=   78 RMS= 0.65946E-02 Markov E=    -121.379756392547     t=     2243.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36901 E=    -120.442134411345     steps=  170 RMS= 0.73778E-02 Markov E=    -121.379756392547     t=     2243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36902 E=    -121.377105675583     steps=   55 RMS= 0.68845E-02 Markov E=    -121.379756392547     t=     2243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36903 E=    -120.944033185610     steps=   68 RMS= 0.78905E-02 Markov E=    -121.377105675583     t=     2243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36904 E=    -120.349047220091     steps=   51 RMS= 0.78698E-02 Markov E=    -121.377105675583     t=     2243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36905 E=    -121.376906610444     steps=   67 RMS= 0.67821E-02 Markov E=    -121.377105675583     t=     2243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36906 E=    -121.379478124534     steps=   51 RMS= 0.78520E-02 Markov E=    -121.376906610444     t=     2244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36907 E=    -119.550647964364     steps=  101 RMS= 0.78360E-02 Markov E=    -121.379478124534     t=     2244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36908 E=    -119.845878998026     steps=  105 RMS= 0.60984E-02 Markov E=    -121.379478124534     t=     2244.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36909 E=    -120.217232676415     steps=  136 RMS= 0.61092E-02 Markov E=    -121.379478124534     t=     2244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36910 E=    -120.280826714717     steps=   86 RMS= 0.51227E-02 Markov E=    -121.379478124534     t=     2244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36911 E=    -120.269856488051     steps=  101 RMS= 0.54981E-02 Markov E=    -121.379478124534     t=     2244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36912 E=    -120.624773395860     steps=   83 RMS= 0.78810E-02 Markov E=    -121.379478124534     t=     2244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36913 E=    -119.385598544073     steps=   97 RMS= 0.75676E-02 Markov E=    -121.379478124534     t=     2244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36914 E=    -121.376592345407     steps=   80 RMS= 0.77119E-02 Markov E=    -121.379478124534     t=     2244.4
guidesymopt> initial guidesym value for identity orientation=    -20.25984597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44389358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38390927     iterations=    12 aa     -2.06298       -0.209840       -0.763743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17506133     iterations=    22 aa     -1.60148        0.700016         1.43611    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16712698     iterations=    17 aa      2.29708       -0.111550        0.845186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44149119     iterations=    13 aa     -1.01760        0.441276        -2.04138    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16712698     iterations=    12 aa     -1.09758       -0.891591         2.65370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09923532     iterations=    28 aa      1.41348         1.52968        0.495104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44389358     iterations=    10 aa     -1.87519         2.52251        0.194420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38390927     iterations=     7 aa     -2.13377        0.239872        -1.01649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96050382     iterations=    12 aa     0.905042         1.47536        0.661762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35229128     iterations=    11 aa     -1.18561       -0.865621        -1.13203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49415815     iterations=     7 aa     0.558698        0.779058        0.358807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61704505     iterations=    13 aa      1.07349        0.191026         1.77072    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16712698     iterations=     9 aa      2.32761        0.618879E-01    0.920343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92996383     iterations=    10 aa     0.448805        0.588833         1.61140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05218587     iterations=     8 aa     0.522661        0.543916E-01    -1.92637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92996383     iterations=    10 aa     0.645489       -0.193639       -0.715610    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16712698     iterations=    17 aa     -1.07301        0.414371E-01     1.41230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96050382     iterations=     9 aa      1.43328        0.889013       -0.324385E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61704505     iterations=    16 aa      1.29082         2.26162        -1.27135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35229128     iterations=    14 aa    -0.956607        -1.04776       -0.804790    
guidesymopt> BEST orientation guidesym value     -21.16712698     for aa      2.327609787        0.6188792304E-01    0.9203427056     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3765923     RMS=    0.7711857033E-02
guidesymcheck> mean and sd:         0.3708856170        0.3071295641 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4010720970        0.3587620571 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36915 E=    -119.931855366609     steps=   96 RMS= 0.77584E-02 Markov E=    -121.376592345407     t=     2244.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36916 E=    -120.657470389101     steps=   88 RMS= 0.71755E-02 Markov E=    -121.376592345407     t=     2244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36917 E=    -120.940162942500     steps=   81 RMS= 0.53544E-02 Markov E=    -121.376592345407     t=     2244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36918 E=    -120.528674301309     steps=  114 RMS= 0.60276E-02 Markov E=    -121.376592345407     t=     2244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36919 E=    -120.318845608773     steps=  106 RMS= 0.75309E-02 Markov E=    -121.376592345407     t=     2244.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36920 E=    -120.516886190208     steps=   92 RMS= 0.77854E-02 Markov E=    -121.376592345407     t=     2244.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36921 E=    -120.597554284396     steps=   71 RMS= 0.78498E-02 Markov E=    -121.376592345407     t=     2244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36922 E=    -121.379524638064     steps=  119 RMS= 0.71056E-02 Markov E=    -121.376592345407     t=     2244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36923 E=    -119.885071867909     steps=   73 RMS= 0.75057E-02 Markov E=    -121.379524638064     t=     2245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36924 E=    -119.790017362588     steps=   84 RMS= 0.78073E-02 Markov E=    -121.379524638064     t=     2245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36925 E=    -119.413055881306     steps=  113 RMS= 0.71704E-02 Markov E=    -121.379524638064     t=     2245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36926 E=    -121.378146378177     steps=   76 RMS= 0.72499E-02 Markov E=    -121.379524638064     t=     2245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36927 E=    -120.106214048877     steps=   78 RMS= 0.75682E-02 Markov E=    -121.378146378177     t=     2245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36928 E=    -121.377175202072     steps=   77 RMS= 0.64312E-02 Markov E=    -121.378146378177     t=     2245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36929 E=    -119.349917559633     steps=  107 RMS= 0.75377E-02 Markov E=    -121.377175202072     t=     2245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36930 E=    -121.378778057628     steps=   73 RMS= 0.68305E-02 Markov E=    -121.377175202072     t=     2245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36931 E=    -119.827841099384     steps=  147 RMS= 0.72923E-02 Markov E=    -121.378778057628     t=     2245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36932 E=    -119.785462526893     steps=  101 RMS= 0.63590E-02 Markov E=    -121.378778057628     t=     2245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36933 E=    -120.138465417028     steps=  106 RMS= 0.70436E-02 Markov E=    -121.378778057628     t=     2245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36934 E=    -120.945006374775     steps=  113 RMS= 0.61057E-02 Markov E=    -121.378778057628     t=     2245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36935 E=    -120.977189230958     steps=   86 RMS= 0.55341E-02 Markov E=    -121.378778057628     t=     2245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36936 E=    -120.252811730702     steps=   73 RMS= 0.78160E-02 Markov E=    -121.378778057628     t=     2245.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36937 E=    -121.379440793202     steps=   72 RMS= 0.79415E-02 Markov E=    -121.378778057628     t=     2245.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36938 E=    -120.855773930232     steps=   64 RMS= 0.47835E-02 Markov E=    -121.379440793202     t=     2245.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36939 E=    -120.679472756883     steps=  110 RMS= 0.71788E-02 Markov E=    -121.379440793202     t=     2245.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36940 E=    -120.990387413538     steps=  102 RMS= 0.58932E-02 Markov E=    -121.379440793202     t=     2245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36941 E=    -121.379523454077     steps=   65 RMS= 0.71357E-02 Markov E=    -121.379440793202     t=     2245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36942 E=    -120.714393830573     steps=   80 RMS= 0.71204E-02 Markov E=    -121.379523454077     t=     2246.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36943 E=    -120.534984495316     steps=   60 RMS= 0.58277E-02 Markov E=    -121.379523454077     t=     2246.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36944 E=    -120.234106303158     steps=  103 RMS= 0.57927E-02 Markov E=    -121.379523454077     t=     2246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36945 E=    -119.843643201850     steps=  109 RMS= 0.76165E-02 Markov E=    -121.379523454077     t=     2246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36946 E=    -121.488525067429     steps=   89 RMS= 0.79363E-02 Markov E=    -121.379523454077     t=     2246.2
guidesymopt> initial guidesym value for identity orientation=    -20.26356672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42519907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26426161     iterations=    16 aa     0.951633         1.49943       -0.539979    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95748102     iterations=    12 aa     0.474784        -2.17719       -0.609152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38875727     iterations=    10 aa      2.26906        -1.15674        -1.18720    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50371625     iterations=    17 aa     -2.28102         1.35496        -1.28189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99906931     iterations=    11 aa    -0.416661        -2.64490       -0.241436E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08618518     iterations=     7 aa     -1.84179         1.78736        0.636930E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14316591     iterations=    10 aa      1.23107        0.250715       -0.437932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95650145     iterations=    13 aa     0.345981         1.25257         2.51595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04413928     iterations=    11 aa     -1.45709        -1.19773        -1.64758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50371625     iterations=    18 aa     0.732367        0.562250       -0.294938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05880002     iterations=     8 aa     0.456819        -1.86726        -1.12573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17996506     iterations=     9 aa      1.43261       -0.151179         1.30496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50371625     iterations=    10 aa     0.833810        0.426619       -0.631929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95811250     iterations=     7 aa      2.52032       -0.768220         1.87607    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50371625     iterations=    16 aa     -2.35812       -0.851360E-01   -0.819771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15668841     iterations=     7 aa      1.43739       -0.350794       -0.532686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42519907     iterations=    12 aa      2.54486        -1.73238       -0.182506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05880002     iterations=     8 aa     -1.06141        0.874074       -0.263406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15659991     iterations=     7 aa      1.51930         1.38247        0.742245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50371625     iterations=    14 aa     0.247698        -2.37875        0.898317    
guidesymopt> BEST orientation guidesym value     -20.95748102     for aa     0.4747835324        -2.177189404       -0.6091520752     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4885251     RMS=    0.7936253135E-02
guidesymcheck> mean and sd:         0.4226861206        0.3446877663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4556829288        0.4075078805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7048373135        2.2281826034       -2.6332503065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36947 E=    -121.488922424688     steps=   56 RMS= 0.70196E-02 Markov E=    -121.488525067429     t=     2246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36948 E=    -120.801412098499     steps=  149 RMS= 0.68819E-02 Markov E=    -121.488922424688     t=     2246.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36949 E=    -121.489182913359     steps=   62 RMS= 0.67739E-02 Markov E=    -121.488922424688     t=     2246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36950 E=    -118.938006463527     steps=  105 RMS= 0.67618E-02 Markov E=    -121.489182913359     t=     2246.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36951 E=    -121.488949317540     steps=   66 RMS= 0.62609E-02 Markov E=    -121.489182913359     t=     2246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36952 E=    -121.489147323524     steps=   63 RMS= 0.58747E-02 Markov E=    -121.488949317540     t=     2246.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36953 E=    -121.488343886997     steps=   62 RMS= 0.62651E-02 Markov E=    -121.489147323524     t=     2246.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36954 E=    -120.987944904401     steps=   89 RMS= 0.57142E-02 Markov E=    -121.488343886997     t=     2246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36955 E=    -120.821622839998     steps=  128 RMS= 0.70178E-02 Markov E=    -121.488343886997     t=     2246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36956 E=    -121.489655836356     steps=   54 RMS= 0.46014E-02 Markov E=    -121.488343886997     t=     2246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36957 E=    -121.488226656119     steps=   65 RMS= 0.78090E-02 Markov E=    -121.489655836356     t=     2246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36958 E=    -121.488803822576     steps=   56 RMS= 0.69318E-02 Markov E=    -121.488226656119     t=     2246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36959 E=    -120.541839398159     steps=   81 RMS= 0.71486E-02 Markov E=    -121.488803822576     t=     2246.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36960 E=    -120.360751564197     steps=   60 RMS= 0.55408E-02 Markov E=    -121.488803822576     t=     2246.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36961 E=    -118.515423895741     steps=  114 RMS= 0.69117E-02 Markov E=    -121.488803822576     t=     2246.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36962 E=    -121.489344190540     steps=   49 RMS= 0.58603E-02 Markov E=    -121.488803822576     t=     2246.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36963 E=    -121.489148269803     steps=   55 RMS= 0.67774E-02 Markov E=    -121.489344190540     t=     2247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36964 E=    -120.145852694935     steps=   77 RMS= 0.71341E-02 Markov E=    -121.489148269803     t=     2247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36965 E=    -120.057581960756     steps=   75 RMS= 0.76436E-02 Markov E=    -121.489148269803     t=     2247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36966 E=    -121.488850317376     steps=   92 RMS= 0.61799E-02 Markov E=    -121.489148269803     t=     2247.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36967 E=    -120.829557648829     steps=   80 RMS= 0.52282E-02 Markov E=    -121.488850317376     t=     2247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36968 E=    -121.489128063130     steps=   64 RMS= 0.70090E-02 Markov E=    -121.488850317376     t=     2247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36969 E=    -121.294810380618     steps=   58 RMS= 0.71016E-02 Markov E=    -121.489128063130     t=     2247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36970 E=    -119.797559251947     steps=   79 RMS= 0.66922E-02 Markov E=    -121.489128063130     t=     2247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36971 E=    -119.533823830458     steps=  209 RMS= 0.72115E-02 Markov E=    -121.489128063130     t=     2247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36972 E=    -120.406267322799     steps=  103 RMS= 0.71589E-02 Markov E=    -121.489128063130     t=     2247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36973 E=    -119.398214630868     steps=  109 RMS= 0.70428E-02 Markov E=    -121.489128063130     t=     2247.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36974 E=    -120.117094965894     steps=   96 RMS= 0.62130E-02 Markov E=    -121.489128063130     t=     2247.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36975 E=    -120.532199279884     steps=  122 RMS= 0.78232E-02 Markov E=    -121.489128063130     t=     2247.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36976 E=    -119.011725383547     steps=  111 RMS= 0.64722E-02 Markov E=    -121.489128063130     t=     2247.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36977 E=    -120.732059343256     steps=   66 RMS= 0.75498E-02 Markov E=    -121.489128063130     t=     2247.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36978 E=    -120.636193132682     steps=   61 RMS= 0.59618E-02 Markov E=    -121.489128063130     t=     2247.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36979 E=    -119.262162374602     steps=  134 RMS= 0.68541E-02 Markov E=    -121.489128063130     t=     2247.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36980 E=    -121.488424942231     steps=   60 RMS= 0.78068E-02 Markov E=    -121.489128063130     t=     2247.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36981 E=    -119.969629332164     steps=   68 RMS= 0.63536E-02 Markov E=    -121.488424942231     t=     2247.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36982 E=    -121.352216010641     steps=   77 RMS= 0.72340E-02 Markov E=    -121.488424942231     t=     2248.0
guidesymopt> initial guidesym value for identity orientation=    -20.42733058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45551170    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45551170     iterations=    12 aa     0.238766E-01   -0.440440E-01   -0.974921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36378822     iterations=     9 aa     0.255594       -0.489840         1.06889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26628228     iterations=     9 aa     -2.61719         1.03965       -0.513264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37084017     iterations=     8 aa      2.14952         1.10520       -0.767639    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48807540     iterations=    10 aa      1.86884         1.13765       -0.156115    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48807540     iterations=    13 aa      2.27418       -0.914879        -1.11496    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55161841     iterations=    13 aa     0.274376E-01     1.84224        0.328357    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95906716     iterations=    13 aa      1.83371        -1.24705        0.251707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16786776     iterations=     8 aa     0.733961         1.03930       -0.559671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56738243     iterations=    16 aa      1.10903       -0.688289        -2.39613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48807540     iterations=    14 aa     -1.06791        0.286402        -1.72762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62984610     iterations=    15 aa     -2.15947       -0.359444         1.16793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55161841     iterations=    11 aa     -1.87322        0.549893        -2.53557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56738243     iterations=     9 aa     0.968031        0.293119       -0.893548    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95906716     iterations=     9 aa      1.74175         2.41144         1.47322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56738243     iterations=    10 aa     -1.82621        -1.18440       -0.235701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37084017     iterations=    17 aa     -1.00331       -0.202853        -1.93980    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95906716     iterations=    20 aa     0.690901        -2.13987       -0.478313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69394272     iterations=     8 aa    -0.632208         2.11192       -0.493170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29683732     iterations=     8 aa     0.402347        0.288579        -1.70831    
guidesymopt> BEST orientation guidesym value     -20.95906716     for aa     0.6909013813        -2.139865065       -0.4783125090     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3522160     RMS=    0.7233987608E-02
guidesymcheck> mean and sd:         0.4770418434        0.4408112458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.0112472345        2.0112472345       -3.2580967143
      46        2.2268424486        2.2268424486       -3.8265794972
guidesymcheck> suggest replacing atom       46 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36983 E=     -120.1974984179 steps=  133 RMS= 0.71857E-02                               t=     2248.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36984 E=     -120.4205221311 steps=   50 RMS= 0.72785E-02                               t=     2248.1
guidesymcheck> mean and sd:         0.4769145740        0.4059514173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8893071495        1.9668409851       -2.4314942357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36985 E=    -120.696640249279     steps=   69 RMS= 0.76239E-02 Markov E=    -121.352216010641     t=     2248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36986 E=    -120.849508586047     steps=   81 RMS= 0.73493E-02 Markov E=    -121.352216010641     t=     2248.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36987 E=    -121.077089868378     steps=   85 RMS= 0.60108E-02 Markov E=    -121.352216010641     t=     2248.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36988 E=    -121.395944560416     steps=   55 RMS= 0.65209E-02 Markov E=    -121.352216010641     t=     2248.3
guidesymopt> initial guidesym value for identity orientation=    -20.47567108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64341469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04836582     iterations=     6 aa     -1.98039       -0.335480E-01    -1.67300    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64341469     iterations=    11 aa     -1.70963         2.57531        0.188274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04836582     iterations=     8 aa      1.90595        -1.08763         2.00679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25135282     iterations=    10 aa      1.28052        -1.88056        -1.41517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36254004     iterations=     9 aa    -0.628240         1.46515       -0.588353    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77343364     iterations=    10 aa     0.263851       -0.884785       -0.814404    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00924105     iterations=    20 aa    -0.669370        0.672425        0.532144E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41957206     iterations=     9 aa    -0.797451       -0.515732       -0.232552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17112602     iterations=     7 aa      1.14385        0.641673       -0.758282E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24689612     iterations=     5 aa     -2.46098       -0.577888        0.348312E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41957206     iterations=    14 aa    -0.349665         2.40942         1.06014    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00924105     iterations=     8 aa     -1.06059       -0.917713         2.72935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32498863     iterations=     8 aa     -1.65685       -0.450030        0.252438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43046174     iterations=    16 aa      1.05005        -1.24208        0.834783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36820926     iterations=    25 aa      1.05918         1.77535        0.678754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64341469     iterations=     8 aa     0.226553E-01   -0.142342         1.57754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07273929     iterations=    10 aa    -0.723176        -1.52572        0.446113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32624611     iterations=     8 aa      1.50258         2.07566       -0.351915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22528360     iterations=    13 aa     -2.04515        0.462317       -0.600769    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50032922     iterations=    10 aa     0.626036        -2.07690       -0.119665    
guidesymopt> BEST orientation guidesym value     -21.00924105     for aa    -0.6693702888        0.6724251050        0.5321435417E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3959446     RMS=    0.6520874574E-02
guidesymcheck> mean and sd:         0.4792715197        0.4187984147 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0050498427        2.0050498427       -3.8220265267
guidesymcheck> mean and sd:         0.4856922248        0.4645777004 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        2.0967965837        3.2622775980       -3.2753337990
      21        2.4515880261        3.0653819738       -3.0105486792
guidesymcheck> suggest replacing atom       21 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36989 E=     -120.2153833025 steps=   91 RMS= 0.77975E-02                               t=     2248.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      36990 E=     -120.2261933229 steps=   69 RMS= 0.78327E-02                               t=     2248.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36991 E=    -120.243321833332     steps=   72 RMS= 0.71957E-02 Markov E=    -121.395944560416     t=     2248.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36992 E=    -119.847807944077     steps=  126 RMS= 0.76404E-02 Markov E=    -121.395944560416     t=     2248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36993 E=    -121.337839030527     steps=   70 RMS= 0.53246E-02 Markov E=    -121.395944560416     t=     2248.6
guidesymopt> initial guidesym value for identity orientation=    -20.28823522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52647889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60546197     iterations=    14 aa      1.35020        -2.91061       -0.209379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40560586     iterations=    14 aa     -1.38058         2.05175         1.50029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44618741     iterations=    10 aa      1.57413       -0.880065         1.37715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54408421     iterations=    10 aa     -2.29624         1.11008       -0.992887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40560586     iterations=    18 aa      1.51304         1.35039       -0.126958    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60546197     iterations=     9 aa     0.318522         2.99235        0.111144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34056280     iterations=     8 aa     0.748004        -1.59085        -1.97090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30209848     iterations=     7 aa      1.25402        -1.70672         1.18572    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48269738     iterations=     6 aa     0.544730        0.925097E-01    -2.56568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20985485     iterations=    10 aa    -0.244228         2.20101         1.59941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42566442     iterations=    22 aa     -2.53822        0.368047         2.06362    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64861087     iterations=     6 aa     0.589301       -0.542934        0.215464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32509874     iterations=    13 aa     0.154179        -1.07405       -0.520174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30209848     iterations=     6 aa      1.43851        0.295889        -1.84159    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04022309     iterations=     8 aa     0.412795         1.05663        -2.06365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35851831     iterations=    18 aa    -0.823220       -0.558496       -0.339802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54408421     iterations=    17 aa     0.851234        0.156615       -0.796040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52913860     iterations=    15 aa      1.85874        -2.13557         1.36325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25012575     iterations=     7 aa    -0.697331       -0.950659         2.07985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60546197     iterations=    22 aa      2.97058       -0.823392       -0.217153    
guidesymopt> BEST orientation guidesym value     -21.04022309     for aa     0.4127952066         1.056626025        -2.063646978     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3378390     RMS=    0.5324616285E-02
guidesymcheck> mean and sd:         0.4921775214        0.4447467563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0074708093        2.0074708093       -3.5843254663
guidesymcheck> mean and sd:         0.4749821717        0.3831265392 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36994 E=    -119.913516647504     steps=   65 RMS= 0.64561E-02 Markov E=    -121.337839030527     t=     2248.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36995 E=    -119.815838941095     steps=  109 RMS= 0.72975E-02 Markov E=    -121.337839030527     t=     2248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36996 E=    -121.337994127454     steps=   51 RMS= 0.63720E-02 Markov E=    -121.337839030527     t=     2248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36997 E=    -120.785054176506     steps=   61 RMS= 0.75450E-02 Markov E=    -121.337994127454     t=     2248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36998 E=    -121.315107412749     steps=   58 RMS= 0.57034E-02 Markov E=    -121.337994127454     t=     2248.8
guidesymopt> initial guidesym value for identity orientation=    -20.26507456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40265757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62659559     iterations=    11 aa      1.10536       -0.489031        -2.08177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27990636     iterations=     7 aa      1.33191         1.63376        -2.13828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51269932     iterations=    10 aa      2.14681        0.717057         1.57984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58213216     iterations=    13 aa    -0.578110         1.10401         2.69215    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62659559     iterations=    15 aa     0.611572        -2.36850         1.14923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29666049     iterations=     8 aa      2.65224       -0.831014E-01    -1.18429    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62659559     iterations=     8 aa     0.463335        0.879859        0.643290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15931240     iterations=    13 aa     0.531412        0.355984         2.12028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29666049     iterations=     8 aa    -0.982557       -0.271505        -1.83014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58213216     iterations=     9 aa     0.779748        0.376319       -0.241926    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62659559     iterations=    10 aa     0.901955        -2.34408         1.24301    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70553113     iterations=    12 aa      1.04753       -0.569909E-01     1.47416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31215179     iterations=     8 aa      1.08904        -2.49447        -1.73950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23054769     iterations=     8 aa     -1.86695        -1.24372        -1.76771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25175042     iterations=    12 aa     -1.67890        0.360166       -0.448464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22329454     iterations=     6 aa    -0.962844       -0.829878        0.830268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41812007     iterations=    16 aa      1.05288        -2.56189        0.285845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27990636     iterations=    14 aa      1.67011         1.32322         2.07564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11283094     iterations=    10 aa     0.520102E-02   -0.601986        0.474565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50645547     iterations=     8 aa      1.66501         2.49581        0.165011E-01
guidesymopt> BEST orientation guidesym value     -20.70553113     for aa      1.047525423       -0.5699091616E-01     1.474162329     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3151074     RMS=    0.5703417603E-02
guidesymcheck> mean and sd:         0.4997296319        0.3771265713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4932354786        0.3742792643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.9104595726        1.9624788017       -3.6750847313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      36999 E=    -120.453794268153     steps=   58 RMS= 0.63220E-02 Markov E=    -121.315107412749     t=     2248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37000 E=    -120.388766637460     steps=   86 RMS= 0.62688E-02 Markov E=    -121.315107412749     t=     2248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37001 E=    -120.351928758901     steps=   60 RMS= 0.76558E-02 Markov E=    -121.315107412749     t=     2248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37002 E=    -119.557675580758     steps=  126 RMS= 0.69609E-02 Markov E=    -121.315107412749     t=     2249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37003 E=    -121.314536339978     steps=   65 RMS= 0.66009E-02 Markov E=    -121.315107412749     t=     2249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37004 E=    -120.949926274594     steps=   78 RMS= 0.66051E-02 Markov E=    -121.314536339978     t=     2249.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37005 E=    -121.315042460753     steps=   76 RMS= 0.66100E-02 Markov E=    -121.314536339978     t=     2249.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37006 E=    -120.754193538915     steps=  118 RMS= 0.71755E-02 Markov E=    -121.315042460753     t=     2249.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37007 E=    -120.528701191147     steps=  113 RMS= 0.71526E-02 Markov E=    -121.315042460753     t=     2249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37008 E=    -121.314887324044     steps=  113 RMS= 0.71742E-02 Markov E=    -121.315042460753     t=     2249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37009 E=    -120.617235824176     steps=   65 RMS= 0.77295E-02 Markov E=    -121.314887324044     t=     2249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37010 E=    -120.718148431781     steps=   70 RMS= 0.69308E-02 Markov E=    -121.314887324044     t=     2249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37011 E=    -120.976504879647     steps=   67 RMS= 0.77819E-02 Markov E=    -121.314887324044     t=     2249.5
guidesymopt> initial guidesym value for identity orientation=    -20.08596715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62154793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53655286     iterations=     9 aa      1.18639         1.35352       -0.632893    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86929125     iterations=     9 aa    -0.100598        -2.39062       -0.824709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54010221     iterations=     8 aa     -2.10375       -0.512827        -2.03330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21022422     iterations=     8 aa     0.148160        0.624970        0.120438    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86929125     iterations=    11 aa     0.109275         1.00372        -1.60704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31544214     iterations=    12 aa     -1.84174         2.84492       -0.528882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63553608     iterations=    10 aa      1.28321        0.155219         1.61092    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86929125     iterations=    20 aa    -0.627215        0.637539        0.322562E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53655286     iterations=     8 aa     -1.73006       -0.999144E-01    -1.96871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31544214     iterations=     7 aa     -1.41067        -2.34080       -0.174064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26714568     iterations=     7 aa     0.751412         1.10841        0.985919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63553608     iterations=    17 aa     0.258101        -1.16095       -0.983176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34629950     iterations=    13 aa     -1.05112         1.38115         1.14308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63553608     iterations=     8 aa     -2.07860        -1.37243         1.55860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56041940     iterations=    14 aa     0.133999       -0.262867        0.750620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29008264     iterations=    11 aa      1.30019       -0.816236       -0.997007    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86929125     iterations=    16 aa    -0.797604        0.434304        0.581763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29008264     iterations=     9 aa     0.455197         1.77603         1.96405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77857767     iterations=    15 aa     -2.24994        -1.48042         1.37023    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86929125     iterations=    10 aa     0.419410        -2.28395       -0.608708    
guidesymopt> BEST orientation guidesym value     -20.86929125     for aa    -0.7976041762        0.4343040359        0.5817634601     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9765049     RMS=    0.7781871131E-02
guidesymcheck> mean and sd:         0.4833992324        0.4116078489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.1483655488        2.1483655488       -3.8451090456
guidesymcheck> mean and sd:         0.4481536033        0.3344618259 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37012 E=    -120.976180333626     steps=   76 RMS= 0.76321E-02 Markov E=    -120.976504879647     t=     2249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37013 E=    -120.544852012284     steps=  105 RMS= 0.69859E-02 Markov E=    -120.976180333626     t=     2249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37014 E=    -119.668088640325     steps=  101 RMS= 0.67700E-02 Markov E=    -120.976180333626     t=     2249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37015 E=    -120.361444128765     steps=  139 RMS= 0.58457E-02 Markov E=    -120.976180333626     t=     2249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37016 E=    -118.981692100663     steps=  112 RMS= 0.66213E-02 Markov E=    -120.976180333626     t=     2249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37017 E=    -119.674651792386     steps=  121 RMS= 0.77890E-02 Markov E=    -120.976180333626     t=     2249.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37018 E=    -119.878298643954     steps=  130 RMS= 0.73834E-02 Markov E=    -120.976180333626     t=     2249.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37019 E=    -120.432011670885     steps=  100 RMS= 0.71455E-02 Markov E=    -120.976180333626     t=     2250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37020 E=    -120.152772753996     steps=  102 RMS= 0.66126E-02 Markov E=    -120.976180333626     t=     2250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37021 E=    -120.339687303281     steps=  207 RMS= 0.74289E-02 Markov E=    -120.976180333626     t=     2250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37022 E=    -120.420766975720     steps=   66 RMS= 0.71384E-02 Markov E=    -120.976180333626     t=     2250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37023 E=    -119.242854936389     steps=   72 RMS= 0.69727E-02 Markov E=    -120.976180333626     t=     2250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37024 E=    -118.447033430511     steps=   87 RMS= 0.71916E-02 Markov E=    -120.976180333626     t=     2250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37025 E=    -119.542648625014     steps=  104 RMS= 0.76366E-02 Markov E=    -120.976180333626     t=     2250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37026 E=    -119.604951050703     steps=   98 RMS= 0.61503E-02 Markov E=    -120.976180333626     t=     2250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37027 E=    -120.458199270825     steps=  105 RMS= 0.65637E-02 Markov E=    -120.976180333626     t=     2250.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37028 E=    -119.370082877740     steps=   96 RMS= 0.64147E-02 Markov E=    -120.976180333626     t=     2250.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37029 E=    -120.182600514521     steps=  161 RMS= 0.77154E-02 Markov E=    -120.976180333626     t=     2250.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37030 E=    -119.951766383671     steps=  106 RMS= 0.71076E-02 Markov E=    -120.976180333626     t=     2250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37031 E=    -119.481924484891     steps=  167 RMS= 0.68897E-02 Markov E=    -120.976180333626     t=     2250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37032 E=    -120.500950206635     steps=   99 RMS= 0.64429E-02 Markov E=    -120.976180333626     t=     2250.8
guidesymopt> initial guidesym value for identity orientation=    -20.28468916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97767860    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97767860     iterations=    15 aa     -2.35354       -0.259834         1.00803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71390713     iterations=    11 aa      1.82474         1.20782       -0.164698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23419137     iterations=    16 aa      1.52075         1.34567        0.707304    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97767860     iterations=    11 aa      2.60868         1.46189        -1.54239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30330619     iterations=    10 aa    -0.701362       -0.326241        -1.77461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71390713     iterations=    10 aa    -0.161729        -1.01870         1.25369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48767847     iterations=    13 aa     -1.21506         2.79741        0.233629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29306486     iterations=     9 aa     0.544506E-03    0.349672        0.688231    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97767860     iterations=    23 aa      1.37336         2.18484        -1.32447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48694318     iterations=    16 aa      2.37107        0.619020       -0.934029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48694318     iterations=     6 aa    -0.563583       -0.701185       -0.544280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70051995     iterations=    10 aa     0.680581        0.791827        0.258820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48767847     iterations=    12 aa    -0.216502        0.145119        -2.98317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30330619     iterations=     7 aa     -2.04944         1.75910        0.825882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48694318     iterations=     7 aa     -1.82263         1.81374         1.12705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17179063     iterations=     7 aa      1.61975       -0.161868        -1.15529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40016476     iterations=    12 aa     0.325516       -0.336764        0.436610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71390713     iterations=     9 aa     -1.03285       -0.388272E-01    -1.27060    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97767860     iterations=    13 aa      2.36647         1.66582        -1.52217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23788359     iterations=    10 aa     0.811443        -1.86618        -2.26499    
guidesymopt> BEST orientation guidesym value     -20.97767860     for aa      2.366467649         1.665819745        -1.522174835     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5009502     RMS=    0.6442857453E-02
guidesymcheck> mean and sd:         0.4642290341        0.3604559579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6068207958        1.6068207958       -3.6147095865
guidesymcheck> mean and sd:         0.4542155378        0.3282957513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37033 E=    -119.684934040890     steps=   74 RMS= 0.78715E-02 Markov E=    -120.500950206635     t=     2250.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37034 E=    -118.389313682847     steps=  113 RMS= 0.77396E-02 Markov E=    -120.500950206635     t=     2251.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37035 E=    -120.501475893836     steps=   55 RMS= 0.55187E-02 Markov E=    -120.500950206635     t=     2251.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37036 E=    -119.742307069495     steps=   97 RMS= 0.60986E-02 Markov E=    -120.501475893836     t=     2251.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37037 E=    -119.444444558181     steps=  131 RMS= 0.69892E-02 Markov E=    -120.501475893836     t=     2251.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37038 E=    -119.746552479541     steps=  103 RMS= 0.73495E-02 Markov E=    -120.501475893836     t=     2251.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37039 E=    -118.865389128121     steps=   98 RMS= 0.69124E-02 Markov E=    -120.501475893836     t=     2251.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37040 E=    -119.971246658936     steps=  106 RMS= 0.79110E-02 Markov E=    -120.501475893836     t=     2251.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37041 E=    -119.964926625343     steps=   69 RMS= 0.70150E-02 Markov E=    -120.501475893836     t=     2251.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37042 E=    -119.468173110497     steps=   72 RMS= 0.77110E-02 Markov E=    -120.501475893836     t=     2251.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37043 E=    -120.383221916149     steps=  101 RMS= 0.72991E-02 Markov E=    -120.501475893836     t=     2251.4
guidesymopt> initial guidesym value for identity orientation=    -20.26513919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82659000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62737238     iterations=    21 aa      1.20674        -2.85992        -1.56785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68669526     iterations=     8 aa     0.299246         2.35820        -1.01544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62737238     iterations=    11 aa      1.44678         1.59464        0.869535E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60333626     iterations=    17 aa     0.140262       -0.124369         1.23832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55561117     iterations=    15 aa     0.763730        -1.29595         1.32754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46009391     iterations=     6 aa     0.192000        0.694561        -1.82950    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88043189     iterations=    17 aa    -0.822778        0.930042         2.77484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34240906     iterations=    11 aa     -1.27586         1.32914        -1.19906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45114977     iterations=     8 aa     0.606669        -1.70502       -0.115616E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60333626     iterations=     7 aa     0.258108        0.339351E-01     2.94320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54871749     iterations=     9 aa     -1.69202        0.819360         1.70694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25435120     iterations=     7 aa     -1.33798        0.203683        0.200609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35893765     iterations=     8 aa     -1.03562        0.667964         1.64909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33596258     iterations=    18 aa    -0.948679         1.43205       -0.520528E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21077558     iterations=     6 aa     0.951354       -0.499518       -0.975982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27836085     iterations=    10 aa     0.339277       -0.427185E-01    -1.78810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55561117     iterations=     9 aa    -0.469190        -1.28709       -0.131184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55561117     iterations=    14 aa    -0.366371         1.78714        0.678823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82179382     iterations=    13 aa     0.408751E-01     1.01567        -1.67808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27836085     iterations=    16 aa     -2.38609         1.93872       -0.458218    
guidesymopt> BEST orientation guidesym value     -20.88043189     for aa    -0.8227778516        0.9300418401         2.774837482     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3832219     RMS=    0.7299132327E-02
guidesymcheck> mean and sd:         0.4923528914        0.3992978988 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.0313340866        2.0313340866       -2.5969744478
guidesymcheck> mean and sd:         0.4937564662        0.4187507264 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.9886774424        2.9572405616       -3.5495258445
      21        2.0757081430        2.7674707168       -3.2050881020
guidesymcheck> suggest replacing atom       21 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37044 E=     -119.0977422773 steps=   62 RMS= 0.76849E-02                               t=     2251.5
guidesymcheck> suggest replacing atom       34 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37045 E=     -118.6414894063 steps=   56 RMS= 0.76529E-02                               t=     2251.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37046 E=    -119.310588376106     steps=  110 RMS= 0.59321E-02 Markov E=    -120.383221916149     t=     2251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37047 E=    -120.245526310352     steps=   67 RMS= 0.49517E-02 Markov E=    -120.383221916149     t=     2251.6
guidesymopt> initial guidesym value for identity orientation=    -20.38521960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64070018    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84055561     iterations=     7 aa     -2.11361         1.57660        -1.43369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16819910     iterations=     5 aa     -2.04603       -0.481110        0.188734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81989002     iterations=    10 aa     -2.45694        0.289046       -0.866947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48158967     iterations=    16 aa    -0.637385        -1.19076        -1.53142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36558155     iterations=    14 aa     -1.09469       -0.296953        0.910188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69516561     iterations=    11 aa     -2.18118        -1.32742         1.28935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64070018     iterations=    24 aa      1.91925         1.12801       -0.190512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65685309     iterations=    10 aa     -1.04469         1.59050         1.12293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37486287     iterations=     7 aa      1.02550        0.837980        -1.23882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65685309     iterations=    17 aa    -0.618160         1.71877        0.798685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64070018     iterations=    15 aa    -0.758841         2.42348         1.16140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65685309     iterations=    11 aa     -1.61661         1.27647         1.53320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48158967     iterations=     9 aa     -1.85955        0.903839        0.935456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47245824     iterations=    10 aa      1.35507        0.386419E-01     1.66911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51583851     iterations=     9 aa     -1.24943         1.39330       -0.265230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76592532     iterations=     5 aa      2.32719        0.642647         1.18166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64070018     iterations=    23 aa     0.737252         2.16245        0.581285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55029314     iterations=    18 aa     -2.00848        0.457708         1.94509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65685309     iterations=     6 aa     -1.98891        0.959265         1.78080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64070018     iterations=    16 aa    -0.915308       -0.253916       -0.803883    
guidesymopt> BEST orientation guidesym value     -20.84055561     for aa     -2.113614225         1.576598885        -1.433689138     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2455263     RMS=    0.4951695441E-02
guidesymcheck> mean and sd:         0.4942414411        0.3978514240 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7854416723        1.7854416723       -3.2661294592
      21        1.8856261723        1.8856261723       -3.3181117767
guidesymcheck> suggest replacing atom       21 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37048 E=     -120.0985003151 steps=   97 RMS= 0.67821E-02                               t=     2251.7
guidesymcheck> suggest replacing atom       57 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37049 E=     -119.8115565048 steps=   67 RMS= 0.68845E-02                               t=     2251.8
guidesymcheck> mean and sd:         0.4965953660        0.3799545462 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37050 E=    -118.553282384485     steps=   92 RMS= 0.69530E-02 Markov E=    -120.245526310352     t=     2251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37051 E=    -119.785002983217     steps=   67 RMS= 0.78731E-02 Markov E=    -120.245526310352     t=     2251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37052 E=    -119.674122534394     steps=  107 RMS= 0.60176E-02 Markov E=    -120.245526310352     t=     2251.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37053 E=    -119.896551064719     steps=  103 RMS= 0.75864E-02 Markov E=    -120.245526310352     t=     2252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37054 E=    -119.532890632276     steps=   86 RMS= 0.65762E-02 Markov E=    -120.245526310352     t=     2252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37055 E=    -119.825785151531     steps=   81 RMS= 0.73838E-02 Markov E=    -120.245526310352     t=     2252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37056 E=    -120.053231488057     steps=   80 RMS= 0.68369E-02 Markov E=    -120.245526310352     t=     2252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37057 E=    -120.156639076785     steps=   57 RMS= 0.70990E-02 Markov E=    -120.245526310352     t=     2252.1
guidesymopt> initial guidesym value for identity orientation=    -20.53242382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75369093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40064465     iterations=    10 aa     -1.20919         1.94712        -1.83712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48252697     iterations=    23 aa     0.430709         2.29127        -1.34264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91116264     iterations=    13 aa     -1.19839        -1.79419        0.230544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29517524     iterations=    12 aa      1.28858       -0.938282       -0.149426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22123186     iterations=    16 aa    -0.140251        -2.15178        -1.70086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60968914     iterations=    19 aa     0.421853        -1.50094        0.244162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69081898     iterations=    14 aa    -0.390896         2.02373       -0.124926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34647539     iterations=    12 aa     0.231300       -0.433783         1.12569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48123242     iterations=    10 aa    -0.244133        0.762268         2.59710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79081691     iterations=     8 aa      1.03036        0.496725         2.33313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49469465     iterations=    10 aa      2.17982        -1.34871        0.168123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40064465     iterations=     8 aa     -1.23346         1.91596        -1.82130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46135427     iterations=     9 aa     -1.33514        0.408913        -1.24557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40064465     iterations=    10 aa     -1.74021       -0.392718       -0.247160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69584074     iterations=    10 aa      2.15982       -0.962284        -1.20113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49469465     iterations=     8 aa     -1.11514        -2.59387       -0.796773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48252697     iterations=    10 aa    -0.704996         1.97742       -0.763914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49044523     iterations=     9 aa      1.43943         1.97458       -0.276371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79081691     iterations=    10 aa     0.392525       -0.796272       -0.545659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21259209     iterations=     6 aa      1.59073        0.326460        -1.04259    
guidesymopt> BEST orientation guidesym value     -20.91116264     for aa     -1.198392275        -1.794186784        0.2305442538     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1566391     RMS=    0.7099000477E-02
guidesymcheck> mean and sd:         0.4660124565        0.3639551181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.0948450992        2.0948450992       -3.2745978006
guidesymcheck> mean and sd:         0.4988842885        0.3817998432 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37058 E=    -120.047129260083     steps=   68 RMS= 0.68819E-02 Markov E=    -120.156639076785     t=     2252.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.41106277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55101461    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72730680     iterations=     9 aa    -0.923544       -0.207779       -0.909084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64740415     iterations=    14 aa      1.95446       -0.248565         1.95340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55101461     iterations=    17 aa      2.91873        -1.44266       -0.228680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40008073     iterations=     9 aa     0.401630         2.19831         1.88913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55101461     iterations=     7 aa    -0.654511         2.88235       -0.979793E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70064946     iterations=     8 aa     -1.89086        -1.98948        -1.48406    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77294242     iterations=    11 aa     -1.51850        -1.53961        0.656801E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71274949     iterations=     9 aa    -0.635626        0.598519         2.21307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55101461     iterations=    11 aa     0.761815E-01     2.96113       -0.775485E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23292408     iterations=    11 aa      1.38457       -0.657142        0.264963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27614240     iterations=    17 aa      2.33575         1.35434        0.937381E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91754266     iterations=    12 aa     0.463700       -0.768675       -0.402042    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32576212     iterations=    12 aa     0.994918        -1.69108        -2.35566    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91754266     iterations=    10 aa      1.70091         2.13679        -1.29162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85072991     iterations=    11 aa    -0.174058        -1.97282       -0.982537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77294242     iterations=    12 aa      1.10741       -0.760616        -2.47956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77294242     iterations=     8 aa     0.958401        0.325095       -0.842493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69846813     iterations=     7 aa      2.27408         1.07215         1.17364    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91754266     iterations=     6 aa      1.04440        0.484762         2.28552    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91754266     iterations=    11 aa     0.898340       -0.252494         1.00188    
guidesymopt> BEST orientation guidesym value     -20.91754266     for aa      1.700910381         2.136790631        -1.291618826     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0471293     RMS=    0.6881897825E-02
guidesymcheck> mean and sd:         0.4675446737        0.3524341973 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7286785789        1.7286785789       -3.7757547485
guidesymcheck> mean and sd:         0.4798596162        0.4193662528 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.7794686814        4.1232941840       -3.0663360680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37059 E=    -119.273665599177     steps=  134 RMS= 0.69618E-02 Markov E=    -120.047129260083     t=     2252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37060 E=    -119.588174849570     steps=   86 RMS= 0.47860E-02 Markov E=    -120.047129260083     t=     2252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37061 E=    -120.138186016315     steps=   61 RMS= 0.79467E-02 Markov E=    -120.047129260083     t=     2252.4
guidesymopt> initial guidesym value for identity orientation=    -20.18442174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03462427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53131104     iterations=     8 aa     -1.73781       -0.586160        -1.75753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26888537     iterations=    16 aa     -1.65903       -0.371021E-01   -0.712619E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03462427     iterations=     7 aa     -1.74170         1.42135        0.136672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30837344     iterations=     6 aa      2.22518         1.14716       -0.609725    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03462427     iterations=    19 aa     0.676203       -0.591349        0.172541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20663547     iterations=     9 aa     0.358262       -0.435300        0.815921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26888537     iterations=     7 aa     0.537527E-01    -2.31326         2.11734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26888537     iterations=    13 aa      1.37565        0.640216        0.658719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50989365     iterations=     8 aa    -0.646886        -1.03752        -1.48776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35513866     iterations=    38 aa      2.23975        -2.33092        0.350748E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08719773     iterations=     9 aa    -0.709148        -1.86332        -1.96328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55929509     iterations=    11 aa     -1.02455       -0.873566E-01     1.45213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54195984     iterations=    11 aa    -0.256066        -1.42978         1.63700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55929509     iterations=    11 aa      1.70666        -1.40481        0.167449E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12657289     iterations=     9 aa     0.767144         2.69532         1.31789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55929509     iterations=    14 aa    -0.969300E-01     1.01936        -1.42200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26706030     iterations=     9 aa    -0.584344        0.175156         1.11050    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03462427     iterations=    17 aa      1.04103        0.631859         2.47260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30837344     iterations=     7 aa    -0.857185       -0.138104        -1.89596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28672188     iterations=     8 aa    -0.189250E-01   -0.196115        0.905134    
guidesymopt> BEST orientation guidesym value     -21.03462427     for aa     -2.367108951        -1.078717970         1.183516372     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1381860     RMS=    0.7946748599E-02
guidesymcheck> mean and sd:         0.4166215420        0.3366109634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6996329808        1.6996329808       -3.1101206035
guidesymcheck> mean and sd:         0.4059881383        0.3064149954 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37062 E=    -118.434035103598     steps=  108 RMS= 0.75643E-02 Markov E=    -120.138186016315     t=     2252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37063 E=    -119.654472125443     steps=  110 RMS= 0.65450E-02 Markov E=    -120.138186016315     t=     2252.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37064 E=    -119.330541401064     steps=  157 RMS= 0.78849E-02 Markov E=    -120.138186016315     t=     2252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37065 E=    -119.529983976683     steps=  100 RMS= 0.74670E-02 Markov E=    -120.138186016315     t=     2252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37066 E=    -120.409707689495     steps=   96 RMS= 0.73127E-02 Markov E=    -120.138186016315     t=     2252.8
guidesymopt> initial guidesym value for identity orientation=    -20.18647227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64394164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02734851     iterations=     7 aa     0.697195        -1.75567         1.62459    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39243852     iterations=    10 aa     -1.22458        -1.18803         1.23921    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15062074     iterations=    32 aa     0.952340E-01     1.60296         1.84500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39243852     iterations=    11 aa     0.478578        -1.93827        -1.90280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39243852     iterations=    10 aa      1.47896        0.679856        0.720056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03142252     iterations=    15 aa     0.692201        -1.93604        0.438228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49157656     iterations=     7 aa     -1.32066        0.140976E-01   -0.819434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59590932     iterations=    11 aa     -2.05340       -0.770125       -0.335974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49914858     iterations=    16 aa     -1.38572         2.31272         1.26315    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64394164     iterations=     9 aa      2.41203        0.382570         1.00724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39306203     iterations=    12 aa      1.74676         2.22339         1.08176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49483730     iterations=    16 aa    -0.943669        0.419681        -1.87293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45049548     iterations=    10 aa      2.23939         1.12135       -0.610757    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68485869     iterations=     9 aa     0.652641       -0.611034        0.322231    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68485869     iterations=    15 aa    -0.778655       -0.918266        -2.46315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03147256     iterations=    14 aa     0.506603        -1.12899        -1.64260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49092663     iterations=    12 aa     0.571825E-01    -1.52012        0.273412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44763308     iterations=    10 aa     0.379880         2.07172       -0.524364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29632495     iterations=    10 aa     0.570316E-01   -0.106646         1.83689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49092663     iterations=    12 aa     -2.46817       -0.937382E-01     2.30178    
guidesymopt> BEST orientation guidesym value     -20.68485869     for aa    -0.7786550805       -0.9182658709        -2.463151058     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4097077     RMS=    0.7312651302E-02
guidesymcheck> mean and sd:         0.4889863102        0.3353519096 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4939925355        0.3376891751 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37067 E=    -120.208776005835     steps=   87 RMS= 0.68872E-02 Markov E=    -120.409707689495     t=     2252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37068 E=    -118.487594794785     steps=  118 RMS= 0.58340E-02 Markov E=    -120.409707689495     t=     2252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37069 E=    -119.596374710290     steps=  143 RMS= 0.52283E-02 Markov E=    -120.409707689495     t=     2253.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37070 E=    -119.496096035406     steps=  112 RMS= 0.72477E-02 Markov E=    -120.409707689495     t=     2253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37071 E=    -119.953755384747     steps=   74 RMS= 0.59218E-02 Markov E=    -120.409707689495     t=     2253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37072 E=    -120.181068641864     steps=   59 RMS= 0.78010E-02 Markov E=    -120.409707689495     t=     2253.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37073 E=    -120.093242994107     steps=  124 RMS= 0.78238E-02 Markov E=    -120.409707689495     t=     2253.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37074 E=    -119.515514295484     steps=   77 RMS= 0.67233E-02 Markov E=    -120.409707689495     t=     2253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37075 E=    -119.833229170075     steps=  104 RMS= 0.70297E-02 Markov E=    -120.409707689495     t=     2253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37076 E=    -120.197920848622     steps=   95 RMS= 0.72646E-02 Markov E=    -120.409707689495     t=     2253.4
guidesymopt> initial guidesym value for identity orientation=    -19.93134540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57107824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20813102     iterations=     6 aa      1.43928       -0.824349       -0.695929    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57107824     iterations=    18 aa     0.175411        -2.35698       -0.663942    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57107824     iterations=    11 aa    -0.335293        0.821260       -0.625252    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74800497     iterations=    13 aa     -1.90249       -0.963148       -0.330359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34516813     iterations=    21 aa      1.02467         1.08971         2.61119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38828156     iterations=    20 aa      2.37239        0.397432       -0.837840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57107824     iterations=    26 aa      1.92086         2.25591         1.36534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39411113     iterations=    15 aa     -2.21077        -1.17299        -1.82822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15764144     iterations=    16 aa     0.809377        -1.81214       -0.476856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03403053     iterations=     7 aa     0.856782         1.25062        0.211288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59679441     iterations=    12 aa      2.73015       -0.837403        -1.09713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06760677     iterations=     8 aa     -2.54929        0.292670       -0.386362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59679441     iterations=    11 aa      2.25298        -2.28626        -1.15244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95276866     iterations=    17 aa     -1.75681        -2.31682       -0.769792E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14732439     iterations=    11 aa     0.593213E-01   -0.128894       -0.184878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20813102     iterations=     7 aa     0.969562         1.64054         1.63103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39061118     iterations=     8 aa     -2.18654       -0.213196        -2.19313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13857096     iterations=     7 aa      1.35588       -0.388747        -1.07832    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39061118     iterations=     9 aa      2.16456        0.246005        -2.17952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32325785     iterations=    11 aa     -1.43149         1.67193       -0.426685E-01
guidesymopt> BEST orientation guidesym value     -20.74800497     for aa     -1.902491424       -0.9631483661       -0.3303593979     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1979208     RMS=    0.7264583205E-02
guidesymcheck> mean and sd:         0.4528702622        0.3301860314 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4432776234        0.3164627101 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37077 E=    -120.494900676320     steps=  120 RMS= 0.72857E-02 Markov E=    -120.197920848622     t=     2253.5
guidesymopt> initial guidesym value for identity orientation=    -19.93990469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77734385    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77734385     iterations=    14 aa     0.189081        -2.34126         1.03071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02370734     iterations=    12 aa     -2.45281        0.631413        -1.53860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37936061     iterations=    10 aa    -0.456670         2.32896         1.76534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77734385     iterations=     8 aa    -0.883564         1.15408         2.65995    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77734385     iterations=     8 aa     -2.11702       -0.563332       -0.526354    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77734385     iterations=     9 aa      1.30328        -2.25865         1.39570    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48011063     iterations=    18 aa     -1.00496         1.82347       -0.278779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36050937     iterations=     7 aa    -0.486776E-01     1.20092       -0.567276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37936061     iterations=    10 aa      1.88405       -0.727202E-01   -0.533393    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79405651     iterations=    17 aa     0.332191       -0.804598         1.60091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04753567     iterations=     9 aa      2.42393         2.01397       -0.903252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48011063     iterations=    19 aa     0.822516       -0.691630        0.253335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18202632     iterations=     9 aa      2.02296       -0.419064E-01   -0.850477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77734385     iterations=    10 aa    -0.430136         1.18525         2.15712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37936061     iterations=    15 aa    -0.174328E-01    -1.61256         2.00714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19671557     iterations=    14 aa      1.46372        0.526293        0.734516    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79405651     iterations=    15 aa    -0.396075       -0.666058       -0.152803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48011063     iterations=    18 aa     -1.09831         1.76300       -0.213567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02114599     iterations=    17 aa      1.54039        -2.05953       -0.504531E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79405651     iterations=    20 aa      1.84261        -2.76590        -1.17084    
guidesymopt> BEST orientation guidesym value     -20.79405651     for aa      1.842609218        -2.765899162        -1.170841273     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4949007     RMS=    0.7285704901E-02
guidesymcheck> mean and sd:         0.5009481714        0.5242361442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.8645268947        2.8645268947       -3.9326842499
guidesymcheck> mean and sd:         0.5017761228        0.4783678117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0345429399        2.6016419935       -3.3926344730
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37078 E=    -120.476716085068     steps=  143 RMS= 0.79698E-02 Markov E=    -120.494900676320     t=     2253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37079 E=    -120.104911093619     steps=   93 RMS= 0.68406E-02 Markov E=    -120.494900676320     t=     2253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37080 E=    -119.829510397984     steps=  100 RMS= 0.79568E-02 Markov E=    -120.494900676320     t=     2253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37081 E=    -120.229890572735     steps=  150 RMS= 0.57152E-02 Markov E=    -120.494900676320     t=     2253.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37082 E=    -118.379357310727     steps=   94 RMS= 0.72308E-02 Markov E=    -120.494900676320     t=     2253.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37083 E=    -120.494562890923     steps=   71 RMS= 0.78994E-02 Markov E=    -120.494900676320     t=     2253.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37084 E=    -120.495237732266     steps=   64 RMS= 0.59351E-02 Markov E=    -120.494562890923     t=     2253.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37085 E=    -120.494940651672     steps=   54 RMS= 0.77913E-02 Markov E=    -120.495237732266     t=     2254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37086 E=    -120.283553248702     steps=   63 RMS= 0.61864E-02 Markov E=    -120.494940651672     t=     2254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37087 E=    -120.494475838072     steps=   62 RMS= 0.79298E-02 Markov E=    -120.494940651672     t=     2254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37088 E=    -120.410592385699     steps=   81 RMS= 0.70304E-02 Markov E=    -120.494475838072     t=     2254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37089 E=    -118.985456668678     steps=   76 RMS= 0.77179E-02 Markov E=    -120.494475838072     t=     2254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37090 E=    -120.007621157273     steps=   67 RMS= 0.61430E-02 Markov E=    -120.494475838072     t=     2254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37091 E=    -119.918473012075     steps=  101 RMS= 0.62658E-02 Markov E=    -120.494475838072     t=     2254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37092 E=    -120.564697278797     steps=  126 RMS= 0.65466E-02 Markov E=    -120.494475838072     t=     2254.3
guidesymopt> initial guidesym value for identity orientation=    -19.83968018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92236875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88521395     iterations=    15 aa     0.248654       -0.157138       -0.287197    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20969241     iterations=    19 aa     0.452297         1.19993        -1.28034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88521395     iterations=    15 aa     -2.72178        -1.05607        0.305864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14415100     iterations=     9 aa    -0.988902         1.03873        -1.93888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14508963     iterations=    12 aa    -0.529725        -1.55456       -0.433170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83461696     iterations=     8 aa     -2.92816        0.107674       -0.472013    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44106473     iterations=     8 aa      2.69108         1.37718        -1.58694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80345169     iterations=     7 aa    -0.388816        -1.72585        0.228332    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67910090     iterations=    11 aa    -0.720237         2.38007        0.798316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80070113     iterations=     5 aa     0.280181E-01    -1.51672        -1.23513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80345169     iterations=     7 aa     -1.98007       -0.358502        -1.40608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44106473     iterations=    12 aa      1.07733       -0.113087         1.28441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77300931     iterations=    10 aa     -2.02278        0.663871       -0.389010    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10129360     iterations=    10 aa     0.432148        -2.45901       -0.710518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94022206     iterations=     7 aa     0.376815       -0.720822        -2.58125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92236875     iterations=     9 aa      2.96417         1.00734       -0.129605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22202611     iterations=     9 aa     0.785654         1.31168         1.23186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44106473     iterations=    13 aa    -0.262290E-01    -1.10310        -1.42314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10129360     iterations=    17 aa    -0.546443        0.551753       -0.318452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11079174     iterations=    12 aa     -1.56246       -0.890279        -1.82156    
guidesymopt> BEST orientation guidesym value     -20.67910090     for aa    -0.7202373656         2.380068160        0.7983157484     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5646973     RMS=    0.6546600738E-02
guidesymcheck> mean and sd:         0.4593167788        0.4003706495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0091428159        2.0091428159       -3.3212840460
guidesymcheck> mean and sd:         0.4768699717        0.4057724445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.0408957752        2.2036915422       -3.7526319502
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37093 E=    -120.704344686675     steps=  126 RMS= 0.56454E-02 Markov E=    -120.564697278797     t=     2254.4
guidesymopt> initial guidesym value for identity orientation=    -19.82667372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85253852    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.85253852     iterations=     9 aa     0.587273E-01    0.495443E-01    -2.37001    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.91915731     iterations=    10 aa     -2.59480       -0.955546        -1.80678    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45844672     iterations=    19 aa    -0.109583       -0.960512         1.26394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08324694     iterations=    13 aa      1.15873        0.185680         1.85652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08324694     iterations=    12 aa     0.802293         2.27001        -1.12473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14282172     iterations=     9 aa     -1.03008         2.49989         1.78761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00172165     iterations=    26 aa    -0.539903         1.32880         2.15675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00172165     iterations=    21 aa     0.493196         1.04322        0.740034    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45844672     iterations=    21 aa      1.85594         1.27304       -0.188457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.54638207     iterations=     9 aa     -2.49163       -0.703821       -0.966615    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45844672     iterations=    11 aa     -1.03698        0.366038        -2.05023    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45844672     iterations=     8 aa      1.65202         1.51875       -0.351872E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84524032     iterations=     8 aa     0.153782       -0.102358       -0.886821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91915731     iterations=    12 aa     -1.10521        0.551258         1.06868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86822599     iterations=    17 aa     0.155131       -0.210105       -0.265120    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07549267     iterations=    11 aa     -2.66015        -1.12091        -1.42328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01751209     iterations=    16 aa     -1.36026        0.453407       -0.722039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94307532     iterations=    12 aa    -0.859041       -0.273282         1.73340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94930674     iterations=     8 aa     -2.72758        0.325878        0.706277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20241973     iterations=    12 aa     0.842463        0.424096       -0.460677    
guidesymopt> BEST orientation guidesym value     -20.45844672     for aa      1.652022286         1.518748928       -0.3518723483E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7043447     RMS=    0.5645427432E-02
guidesymcheck> mean and sd:         0.4962668035        0.3857874639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4762830333        0.3355002014 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37094 E=    -119.392437890168     steps=  112 RMS= 0.69424E-02 Markov E=    -120.704344686675     t=     2254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37095 E=    -120.441251689071     steps=   82 RMS= 0.75861E-02 Markov E=    -120.704344686675     t=     2254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37096 E=    -119.839304906677     steps=   86 RMS= 0.65274E-02 Markov E=    -120.704344686675     t=     2254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37097 E=    -120.704916813433     steps=   66 RMS= 0.59571E-02 Markov E=    -120.704344686675     t=     2254.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37098 E=    -119.973738978523     steps=  169 RMS= 0.63011E-02 Markov E=    -120.704916813433     t=     2254.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37099 E=    -118.642863553647     steps=  147 RMS= 0.74055E-02 Markov E=    -120.704916813433     t=     2254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37100 E=    -119.827235926753     steps=  108 RMS= 0.53971E-02 Markov E=    -120.704916813433     t=     2254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37101 E=    -120.640088441973     steps=   96 RMS= 0.67052E-02 Markov E=    -120.704916813433     t=     2255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37102 E=    -119.979085300296     steps=  120 RMS= 0.79690E-02 Markov E=    -120.704916813433     t=     2255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37103 E=    -120.692044208451     steps=   71 RMS= 0.66618E-02 Markov E=    -120.704916813433     t=     2255.1
guidesymopt> initial guidesym value for identity orientation=    -19.87153116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46663607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16257146     iterations=    10 aa     -1.19541         1.77491       -0.109825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76519774     iterations=    10 aa     -1.70658         1.48766       -0.902219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44246194     iterations=    19 aa     -1.06301        0.503323        -2.64547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44246194     iterations=    17 aa    -0.454300       -0.694573       -0.432033E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16257146     iterations=    11 aa      1.97861         1.84074        -1.47983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16257146     iterations=    11 aa      1.12080       -0.500049E-01     1.52238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.56241723     iterations=     5 aa     -1.73244        0.768999       -0.272187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13181288     iterations=    11 aa    -0.644362        0.693102        0.515485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27664185     iterations=    13 aa     0.780921        0.535798       -0.192032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09010371     iterations=     6 aa      1.42862       -0.534502        -1.03315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13181288     iterations=    12 aa      2.37316         1.73919         1.46568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90609454     iterations=     9 aa     -2.82013        0.681021        0.219604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13181288     iterations=     9 aa     0.827163        0.866992        -2.23925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16756071     iterations=    13 aa    -0.396449        -1.29842         1.68592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13181288     iterations=    16 aa     -1.22234       -0.305808         2.43316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27664185     iterations=     6 aa    -0.798629        -2.10725        0.555858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82755860     iterations=    14 aa     -1.00009        -2.08152        -1.55354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49713685     iterations=    13 aa     0.160478        -2.02243        0.304452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87190664     iterations=    11 aa     0.231695E-01    0.318388         3.11922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96506858     iterations=    12 aa     0.373909        0.969578        -2.44730    
guidesymopt> BEST orientation guidesym value     -20.46663607     for aa    -0.9917034229       -0.2435979675E-01    -1.420299417     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6920442     RMS=    0.6661828269E-02
guidesymcheck> mean and sd:         0.4703743172        0.3374875228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6299762514        1.6299762514       -3.6479359555
guidesymcheck> mean and sd:         0.4929848094        0.3843170553 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37104 E=    -120.228723016284     steps=   67 RMS= 0.73323E-02 Markov E=    -120.692044208451     t=     2255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37105 E=    -120.709902791395     steps=   84 RMS= 0.53972E-02 Markov E=    -120.692044208451     t=     2255.2
guidesymopt> initial guidesym value for identity orientation=    -19.82996386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87339291    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.89524419     iterations=    13 aa    -0.785471       -0.622983         2.35749    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15249894     iterations=    15 aa      1.06193       -0.344005        -1.89734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04440584     iterations=    21 aa    -0.196273        0.999090       -0.621786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84314885     iterations=     9 aa     -1.18017        -2.99470        0.804159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51581559     iterations=     7 aa     0.406892         1.19281         2.11282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86098392     iterations=     7 aa     -2.92410        0.181002       -0.329757E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65234736     iterations=    13 aa     0.102492        0.640682        0.428176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05175120     iterations=    17 aa     -2.28834         1.31771        0.496486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.48652216     iterations=    10 aa     0.784623         2.48148         1.33973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89524419     iterations=    12 aa      1.77849        -1.57679       -0.132804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84314885     iterations=    10 aa     -2.72483       -0.351414        0.550334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04440584     iterations=     7 aa      1.02935        0.901754        -2.46205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87339291     iterations=    11 aa     0.464617        -3.04065        0.360504E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87437757     iterations=     9 aa    -0.829635        -3.16791        0.344210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87437757     iterations=    12 aa    -0.146267       -0.290665        -2.29209    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.25552815     iterations=    15 aa      1.79957        -1.30695        -1.21543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04959559     iterations=    19 aa      2.34221         1.72641        -1.27777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87339291     iterations=    11 aa      3.06551       -0.670960        0.109077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82064519     iterations=    12 aa     -1.03607       -0.857712       -0.845954E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05175120     iterations=     7 aa     0.469903       -0.389310        0.979109    
guidesymopt> BEST orientation guidesym value     -20.25552815     for aa      1.799572746        -1.306948606        -1.215427979     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7099028     RMS=    0.5397214058E-02
guidesymcheck> mean and sd:         0.5695053798        0.5426109089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.9368472813        2.9368472813       -3.3053525956
guidesymcheck> mean and sd:         0.5653119855        0.5456744061 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        2.4322128415        3.2935621650       -3.5336361480
      41        2.8500758513        5.7869231326       -3.3053525956
guidesymcheck> suggest replacing atom       41 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37106 E=     -119.5262673511 steps=  117 RMS= 0.77305E-02                               t=     2255.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37107 E=     -119.9436897462 steps=   96 RMS= 0.53565E-02                               t=     2255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37108 E=    -118.319006974904     steps=   95 RMS= 0.73917E-02 Markov E=    -120.709902791395     t=     2255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37109 E=    -120.720107934683     steps=   76 RMS= 0.58119E-02 Markov E=    -120.709902791395     t=     2255.5
guidesymopt> initial guidesym value for identity orientation=    -19.71147592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.77436242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49861179     iterations=    13 aa     -3.18397        0.856450         1.18558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42855970     iterations=    10 aa    -0.207314E-01    -1.48736         2.03296    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49861179     iterations=    14 aa      2.41054        0.439954       -0.591405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01570392     iterations=     9 aa     -1.30379         1.90971       -0.766521E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70112781     iterations=     8 aa     0.515421        -2.27802        0.225100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66094649     iterations=    24 aa     0.477381        0.188801        -2.65220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70112781     iterations=    13 aa     0.872326        0.466133        -2.01348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66094649     iterations=    12 aa    -0.350124        0.231315         1.64739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83970939     iterations=    10 aa     0.745859        0.780131         2.60336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96330275     iterations=     7 aa    -0.109670        -2.53775        -1.01211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42855970     iterations=     9 aa    -0.296301         2.37860         1.58190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77160887     iterations=    14 aa     -1.68136        0.848910        0.120366    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87818534     iterations=     8 aa     -1.12902         1.33347         1.12938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66218467     iterations=     9 aa     0.739535        0.256564        -1.46898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42855970     iterations=     9 aa    -0.298042        -1.35461         1.70474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53974006     iterations=     7 aa    -0.589225         2.10290        -1.40578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96301054     iterations=    10 aa    -0.452359         1.71792        0.790385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16321919     iterations=    13 aa     0.858230        -1.70095        -2.13464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96472467     iterations=    13 aa     0.528306       -0.312394         1.31012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66218467     iterations=    10 aa     0.733524        -2.44189        0.650683    
guidesymopt> BEST orientation guidesym value     -20.49861179     for aa     -3.183971922        0.8564496826         1.185577834     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7201079     RMS=    0.5811915086E-02
guidesymcheck> mean and sd:         0.5238534521        0.3802538518 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5043740797        0.3721805384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7673435459        2.8593549548       -3.6410547035
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37110 E=    -120.624897406737     steps=   64 RMS= 0.75438E-02 Markov E=    -120.720107934683     t=     2255.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.76660626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79907361    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40821567     iterations=    23 aa     -1.22652         2.32544         1.18629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24140360     iterations=    12 aa     0.653503        0.715298        0.239333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24241207     iterations=    18 aa      1.20545        -1.73355        0.106758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24241207     iterations=    26 aa      1.82969        -1.15676        0.576423    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40821567     iterations=    12 aa     -1.00295        0.714865        -2.56996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09610281     iterations=    15 aa     -1.57608         1.61004        0.306601E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89360345     iterations=     9 aa     -2.48021        0.991494        0.516586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89360345     iterations=    16 aa     0.259170       -0.503928        0.214191E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89873475     iterations=     9 aa     0.153912        0.270946         1.74365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86147683     iterations=     8 aa    -0.438081E-01    -1.46081        0.267640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09610281     iterations=    15 aa     0.248980       -0.886425       -0.879818    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40821567     iterations=    21 aa      2.03627         1.02783       -0.342067    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.40821567     iterations=    26 aa      2.39991       -0.887557        -1.10190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24140360     iterations=    18 aa     -2.07913       -0.733812       -0.408849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71937063     iterations=    12 aa      1.36578        0.277090         1.29560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89360345     iterations=    11 aa     -1.28067         2.23454        0.422760E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22500568     iterations=    12 aa     -1.18689        0.479169        -1.31925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09936692     iterations=    22 aa      1.20266        -1.49123        -1.36059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85629371     iterations=     7 aa     -2.73857       -0.409678       -0.697019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04548239     iterations=     9 aa      2.12887       -0.998560        0.169194    
guidesymopt> BEST orientation guidesym value     -20.40821567     for aa     -1.002951840        0.7148653123        -2.569964875     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6248974     RMS=    0.7543751567E-02
guidesymcheck> mean and sd:         0.4800593809        0.3447911640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5927774679        1.5927774679       -3.6062363067
guidesymcheck> mean and sd:         0.4905700463        0.3577852820 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6730946599        2.2784066879       -3.1934686752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37111 E=    -119.264068754560     steps=   85 RMS= 0.73154E-02 Markov E=    -120.624897406737     t=     2255.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37112 E=    -119.997022982912     steps=  111 RMS= 0.52444E-02 Markov E=    -120.624897406737     t=     2255.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37113 E=    -119.596111326158     steps=  242 RMS= 0.72706E-02 Markov E=    -120.624897406737     t=     2255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37114 E=    -120.856475041714     steps=   78 RMS= 0.79414E-02 Markov E=    -120.624897406737     t=     2255.9
guidesymopt> initial guidesym value for identity orientation=    -19.93603768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00303399    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32799810     iterations=     9 aa      2.52960        0.355179        0.983350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18718332     iterations=    21 aa     -1.39957        0.213135       -0.247992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23701156     iterations=    14 aa     -1.04678         2.02448       -0.207340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81125040     iterations=     8 aa      2.97244       -0.682754        0.867205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80156831     iterations=    12 aa     0.198533        0.406740       -0.950086    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32799810     iterations=     8 aa     0.486717        0.915279        -2.13173    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54765259     iterations=    18 aa    -0.260702       -0.886785        0.895834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93544422     iterations=    16 aa     -1.19197        0.293565         2.67695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00229487     iterations=     7 aa     -2.47867         1.19802        0.232628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43088049     iterations=     9 aa    -0.868020       -0.175135       -0.646176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89474148     iterations=     8 aa    -0.396525       -0.278709         2.53970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88727054     iterations=    14 aa    -0.496697         1.59110         2.42951    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54765259     iterations=    18 aa     0.958240         2.06345        0.354427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36049568     iterations=     7 aa    -0.695106        0.814030        0.373574    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54765259     iterations=    19 aa      2.39797       -0.908646        -1.12551    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54765259     iterations=    13 aa    -0.666594       -0.592458       -0.143913    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54765259     iterations=    16 aa     0.746659         2.16778        0.461737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86623518     iterations=    22 aa    -0.740368        0.981373       -0.224168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79807542     iterations=    17 aa    -0.838253       -0.884683        -1.74122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91935262     iterations=     9 aa      2.09954        0.694943E-02     2.33933    
guidesymopt> BEST orientation guidesym value     -20.54765259     for aa     0.7466593650         2.167775897        0.4617368562     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8564750     RMS=    0.7941356570E-02
guidesymcheck> mean and sd:         0.4987847104        0.4288071198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.5776780419        2.5776780419       -3.7407408540
guidesymcheck> mean and sd:         0.4813445032        0.3814872526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.1275401415        2.8569523711       -3.4261449073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37115 E=    -119.679312833304     steps=  103 RMS= 0.75288E-02 Markov E=    -120.856475041714     t=     2256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37116 E=    -120.830517070014     steps=   77 RMS= 0.78087E-02 Markov E=    -120.856475041714     t=     2256.0
guidesymopt> initial guidesym value for identity orientation=    -20.03116971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08091553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43271338     iterations=    10 aa     0.513019        0.838048        0.627900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39894672     iterations=     9 aa      1.67989        -1.59671        -1.44106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14328567     iterations=     6 aa    -0.679373        -2.63659       -0.982792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13865725     iterations=    12 aa     0.264504        0.236752         1.48841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35484711     iterations=    13 aa      1.51818        0.936386        0.781340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10094410     iterations=    17 aa     0.431934         1.58382         1.61762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35484711     iterations=    10 aa    -0.956749         1.31508        -1.54720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35484711     iterations=     8 aa     -1.06172         1.17064        -1.38203    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55145147     iterations=    12 aa     0.368663        -1.10960         2.46426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99149664     iterations=     6 aa     -2.13346       -0.618440        0.926223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08278955     iterations=    12 aa      2.50306        -1.04523         1.17047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26854942     iterations=     9 aa     0.302913         2.27578        -1.04247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09744976     iterations=    12 aa     0.908984         1.48850       -0.831683    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72607124     iterations=    21 aa      2.29806        -1.31107        -1.23328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42694017     iterations=     9 aa      1.39470        -1.59008        0.260086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19072185     iterations=     8 aa     -2.31950        -1.08486         1.58563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11577918     iterations=    10 aa     0.709079        0.388135         1.94957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07008680     iterations=    14 aa      1.13932         1.42459       -0.352406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18343468     iterations=    11 aa     0.480809       -0.406089E-01     1.48205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44982291     iterations=    13 aa     -1.03129       -0.376808         2.38320    
guidesymopt> BEST orientation guidesym value     -20.72607124     for aa      2.298063682        -1.311071954        -1.233281648     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8305171     RMS=    0.7808745623E-02
guidesymcheck> mean and sd:         0.4925000948        0.4171849410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.4288951467        2.4288951467       -3.7110362787
guidesymcheck> mean and sd:         0.4754036848        0.3718852522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.0231210354        2.6695648856       -3.4960787868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37117 E=    -118.772871664931     steps=   85 RMS= 0.77961E-02 Markov E=    -120.830517070014     t=     2256.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37118 E=    -120.003098586813     steps=   76 RMS= 0.73062E-02 Markov E=    -120.830517070014     t=     2256.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37119 E=    -119.476947540666     steps=   79 RMS= 0.73835E-02 Markov E=    -120.830517070014     t=     2256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37120 E=    -119.721201580059     steps=  124 RMS= 0.66944E-02 Markov E=    -120.830517070014     t=     2256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37121 E=    -120.723858917569     steps=   82 RMS= 0.75061E-02 Markov E=    -120.830517070014     t=     2256.3
guidesymopt> initial guidesym value for identity orientation=    -20.16528754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43930210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86621051     iterations=    11 aa    -0.499833       -0.770278        0.376433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07715696     iterations=    11 aa     -1.75132        0.117981        0.832058E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86621051     iterations=    13 aa     0.672213        -1.03674         2.45884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43930210     iterations=     9 aa    -0.149635         1.13045         1.91492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11925038     iterations=    11 aa     0.972803       -0.270250        0.394220    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98104213     iterations=    12 aa      1.08750        -1.19379        -1.52873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42285702     iterations=    20 aa    -0.995685         2.06427       -0.227157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33404448     iterations=     8 aa     0.202354         1.36829       -0.620181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23298883     iterations=     8 aa    -0.597658E-02   -0.882651E-01   -0.373620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42624137     iterations=    13 aa     -1.20431        0.892789        -1.04661    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86621051     iterations=    14 aa    -0.671477       -0.618130       -0.903640E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23298883     iterations=    10 aa    -0.101466       -0.520570E-01    -2.43022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42624137     iterations=    11 aa    -0.724468         1.54327        -1.80773    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86621051     iterations=    13 aa     0.896267         2.07458        0.401341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06153404     iterations=    19 aa    -0.222274        0.289694       -0.628194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28258175     iterations=     7 aa    -0.122646         3.16022       -0.544813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42285702     iterations=    15 aa     0.977946       -0.124115E-01     1.65804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23298883     iterations=    14 aa     0.178345E-01   -0.862333E-01    0.169128    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86621051     iterations=    15 aa    -0.901469E-01     2.37920        0.850988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21814257     iterations=     7 aa    -0.818206        0.541221         2.16436    
guidesymopt> BEST orientation guidesym value     -20.86621051     for aa     0.8962670000         2.074582441        0.4013410040     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7238589     RMS=    0.7506114276E-02
guidesymcheck> mean and sd:         0.4702762064        0.3721821931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7579525929        1.7579525929       -3.6300939744
guidesymcheck> mean and sd:         0.4687162259        0.3778749827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6839431935        1.7957944861       -3.4882358876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37122 E=    -120.154077143123     steps=  105 RMS= 0.55784E-02 Markov E=    -120.723858917569     t=     2256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37123 E=    -119.290752870448     steps=  120 RMS= 0.65083E-02 Markov E=    -120.723858917569     t=     2256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37124 E=    -119.159735651444     steps=  121 RMS= 0.63654E-02 Markov E=    -120.723858917569     t=     2256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37125 E=    -120.229005167036     steps=  111 RMS= 0.64474E-02 Markov E=    -120.723858917569     t=     2256.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37126 E=    -120.498493801716     steps=   56 RMS= 0.53464E-02 Markov E=    -120.723858917569     t=     2256.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37127 E=    -119.001020463971     steps=  122 RMS= 0.40912E-02 Markov E=    -120.723858917569     t=     2256.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37128 E=    -120.725265162076     steps=   54 RMS= 0.44532E-02 Markov E=    -120.723858917569     t=     2256.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37129 E=    -118.925436393872     steps=   72 RMS= 0.64232E-02 Markov E=    -120.725265162076     t=     2256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37130 E=    -119.486640326100     steps=   92 RMS= 0.63941E-02 Markov E=    -120.725265162076     t=     2256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37131 E=    -119.157550520459     steps=   85 RMS= 0.71163E-02 Markov E=    -120.725265162076     t=     2256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37132 E=    -119.771724511420     steps=  105 RMS= 0.54768E-02 Markov E=    -120.725265162076     t=     2256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37133 E=    -119.292012308785     steps=   67 RMS= 0.71776E-02 Markov E=    -120.725265162076     t=     2257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37134 E=    -119.985465030770     steps=   94 RMS= 0.57380E-02 Markov E=    -120.725265162076     t=     2257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37135 E=    -119.503761692618     steps=  129 RMS= 0.71096E-02 Markov E=    -120.725265162076     t=     2257.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37136 E=    -120.800158746819     steps=   86 RMS= 0.75538E-02 Markov E=    -120.725265162076     t=     2257.2
guidesymopt> initial guidesym value for identity orientation=    -20.09105786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48939964    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59173464     iterations=    10 aa     0.660798        -1.02965         2.38884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28336900     iterations=    15 aa      2.23268        -2.05838        0.845231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15513980     iterations=    16 aa    -0.155844        0.771056E-02    -3.15568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47833293     iterations=    20 aa      1.42671         1.99880        -1.43216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09638198     iterations=    11 aa     -1.89954         1.05501        0.277798E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47833293     iterations=    16 aa     -1.44774         1.45357        0.152954    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67819364     iterations=    10 aa     0.527221        0.948306        -2.33090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28152811     iterations=    19 aa     0.828198         3.38069       -0.488477E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59173464     iterations=    13 aa      2.03896        0.962772       -0.419955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08021899     iterations=     9 aa     0.305312       -0.242813        0.504164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25074370     iterations=    17 aa     -1.24765        -2.67771        0.820887E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28336900     iterations=    17 aa     0.429606        -1.07547        -3.78782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25074370     iterations=    18 aa    -0.442165E-01    0.198153         1.36597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47865506     iterations=    13 aa    -0.379793        -1.81347       -0.643901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31572807     iterations=    11 aa    -0.498771        0.662399         1.67860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15089047     iterations=    11 aa    -0.520245E-01   -0.250451        -2.84494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47865506     iterations=     9 aa      2.07966       -0.409117         1.51140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48939964     iterations=     7 aa      1.18744       -0.434918        -1.92767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05038980     iterations=    11 aa     -2.01126       -0.139414       -0.416535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30115412     iterations=     9 aa     -1.07501         1.10064        -1.25028    
guidesymopt> BEST orientation guidesym value     -20.67819364     for aa     0.5272209469        0.9483061554        -2.330899214     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8001587     RMS=    0.7553803822E-02
guidesymcheck> mean and sd:         0.5380682637        0.3916455394 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5210340770        0.3692269509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6814957679        1.7081221104       -3.6820174164
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37137 E=    -120.475586814326     steps=   85 RMS= 0.72205E-02 Markov E=    -120.800158746819     t=     2257.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37138 E=    -118.374232466740     steps=   99 RMS= 0.79680E-02 Markov E=    -120.800158746819     t=     2257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37139 E=    -119.230675735891     steps=  115 RMS= 0.75355E-02 Markov E=    -120.800158746819     t=     2257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37140 E=    -120.798161327313     steps=   63 RMS= 0.70119E-02 Markov E=    -120.800158746819     t=     2257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37141 E=    -120.799359213622     steps=   68 RMS= 0.76612E-02 Markov E=    -120.798161327313     t=     2257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37142 E=    -120.013605544412     steps=   70 RMS= 0.69050E-02 Markov E=    -120.799359213622     t=     2257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37143 E=    -119.693666833314     steps=   76 RMS= 0.52399E-02 Markov E=    -120.799359213622     t=     2257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37144 E=    -119.953811547063     steps=  141 RMS= 0.79898E-02 Markov E=    -120.799359213622     t=     2257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37145 E=    -119.193879056687     steps=  154 RMS= 0.77067E-02 Markov E=    -120.799359213622     t=     2257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37146 E=    -120.082090077898     steps=   62 RMS= 0.64666E-02 Markov E=    -120.799359213622     t=     2257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37147 E=    -120.319050921974     steps=  114 RMS= 0.78478E-02 Markov E=    -120.799359213622     t=     2257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37148 E=    -119.824627343530     steps=   88 RMS= 0.61396E-02 Markov E=    -120.799359213622     t=     2257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37149 E=    -120.023547953740     steps=   69 RMS= 0.62269E-02 Markov E=    -120.799359213622     t=     2257.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37150 E=    -120.013474532395     steps=   87 RMS= 0.76701E-02 Markov E=    -120.799359213622     t=     2257.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37151 E=    -120.808630201620     steps=   74 RMS= 0.74074E-02 Markov E=    -120.799359213622     t=     2258.0
guidesymopt> initial guidesym value for identity orientation=    -20.18175559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25220816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10818388     iterations=    17 aa     -1.76853        0.766832         1.61144    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28695429     iterations=     8 aa     -2.55910        -1.20305        0.104095    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50432624     iterations=    26 aa     0.162651        -2.46807        0.843475    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61619914     iterations=     8 aa     -2.49389        -1.35814        -1.37534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29639731     iterations=    10 aa    -0.404952        -2.40315        0.563547E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29639731     iterations=    10 aa      2.51296        -1.25211         1.00562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41009432     iterations=     8 aa      1.76806        0.886599       -0.157713E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50432624     iterations=    14 aa     -1.80128        -1.43990       -0.911181E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84614191     iterations=    12 aa     0.735202        0.916381        -2.68711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29983161     iterations=    13 aa    -0.681326        -1.81933       -0.580584    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84614191     iterations=    16 aa      2.05793        -1.11505        0.294133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86909552     iterations=     8 aa     -1.92046        0.831414        -1.71012    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61619914     iterations=    11 aa     0.129884        0.956005        -1.20442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10387966     iterations=    11 aa     -1.72416        0.830480        -2.44503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04690857     iterations=    15 aa      1.42881       -0.558425        -1.20418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31742472     iterations=    27 aa     -1.67517         1.22354        0.351570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20398011     iterations=    11 aa    -0.353459E-01    0.218118       -0.722353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31742472     iterations=     7 aa      1.31768        0.668083         2.40621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29983161     iterations=    11 aa    -0.444510         1.17626        0.500388    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84614191     iterations=    14 aa      2.30394         1.48062         1.16361    
guidesymopt> BEST orientation guidesym value     -20.84614191     for aa      2.057929637        -1.115050194        0.2941331173     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8086302     RMS=    0.7407416912E-02
guidesymcheck> mean and sd:         0.4839332962        0.3614264610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7329758766        1.7329758766       -3.6526344372
guidesymcheck> mean and sd:         0.4974701637        0.3954585903 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6932484023        2.7316258501       -3.0361602940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37152 E=    -120.736722150931     steps=   89 RMS= 0.67501E-02 Markov E=    -120.808630201620     t=     2258.1
guidesymopt> initial guidesym value for identity orientation=    -20.18171473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28505674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97154351     iterations=    10 aa     0.384163        -1.78873        0.726467    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35691449     iterations=     9 aa    -0.761636       -0.351500E-01    -2.32879    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58998563     iterations=    10 aa    -0.778367        -2.27855       -0.871893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51173221     iterations=    22 aa    -0.415116       -0.820533        0.561287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31221787     iterations=    10 aa      1.93714        -1.92834         1.02555    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60621995     iterations=     7 aa      1.71158        -1.60698        -1.49520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51173221     iterations=     8 aa      2.05970        -1.90548        -1.36621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56792780     iterations=    15 aa    -0.689849E-01    -2.45799       -0.795676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31891522     iterations=     9 aa     -2.40732        0.405569        0.690132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25121312     iterations=    24 aa    -0.522396       -0.684656        -3.08875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47639407     iterations=    21 aa    -0.427908E-01    -1.08379         1.20138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58998563     iterations=     7 aa    -0.877442        0.384162         1.18224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31538607     iterations=     9 aa     -1.74943         1.10801        0.405156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31538607     iterations=     8 aa     -1.02333         1.77851       -0.196348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29799100     iterations=    19 aa     -2.78545       -0.290033       -0.786716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29287211     iterations=    13 aa     -1.05816       -0.232383        -1.99079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50801159     iterations=    10 aa     0.427596        0.994081        0.763045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31221787     iterations=    15 aa     -2.46316       -0.629883       -0.748521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19091395     iterations=     9 aa      2.09275        0.923883E-02     1.05968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58998563     iterations=     9 aa      2.43146         1.49372         1.37426    
guidesymopt> BEST orientation guidesym value     -20.60621995     for aa      1.711578025        -1.606981221        -1.495201450     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7367222     RMS=    0.6750123768E-02
guidesymcheck> mean and sd:         0.5199576325        0.5049928503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        3.2568288080        3.2568288080       -3.6345138371
guidesymcheck> mean and sd:         0.5153470585        0.4457968327 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.2772828492        3.5067410817       -3.6235562073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37153 E=    -120.875891037260     steps=   71 RMS= 0.79261E-02 Markov E=    -120.736722150931     t=     2258.1
guidesymopt> initial guidesym value for identity orientation=    -19.85111811    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29860109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19954047     iterations=    12 aa      1.23575       -0.528819         3.01734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13667449     iterations=    14 aa     0.339005        -1.16182        -1.00972    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45406455     iterations=    10 aa    -0.513331        0.706113        0.288594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29860109     iterations=    17 aa    -0.122294        -2.41021        0.343018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17008793     iterations=    13 aa    -0.840545E-02   -0.960096         1.75094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30422714     iterations=    12 aa    -0.546341         2.27880         1.04606    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45406455     iterations=    14 aa     0.492330        0.889355        -1.81749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04918149     iterations=     9 aa     0.770978        -1.26340       -0.886650    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56760377     iterations=    10 aa      2.38683       -0.377328E-01    0.701704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03516868     iterations=    13 aa     -1.68848       -0.706538        0.892364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17804397     iterations=    13 aa      1.25310        -1.28054        0.669090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96519514     iterations=     8 aa     0.387557        -1.67231       -0.700155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91481996     iterations=    10 aa      1.79069       -0.442861        -2.33785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45406455     iterations=    21 aa     -1.17486       -0.897935         3.13299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45406455     iterations=    24 aa     -3.28209        0.739922E-01    -1.34048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03281878     iterations=    14 aa      1.37270        0.165928E-01    0.298819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99427034     iterations=    11 aa      1.26822        0.315838E-01     2.48627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35364877     iterations=    15 aa    -0.633922E-01     1.17691         1.52428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37037102     iterations=    21 aa     -1.08522         1.77713       -0.139807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09737489     iterations=     9 aa      1.70322        0.926901       -0.866854    
guidesymopt> BEST orientation guidesym value     -20.56760377     for aa      2.386829616       -0.3773281933E-01    0.7017039510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8758910     RMS=    0.7926074720E-02
guidesymcheck> mean and sd:         0.5181135301        0.4063757066 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.7471225367        1.7471225367       -3.4158299705
      41        1.8433242059        1.8433242059       -3.6061465059
guidesymcheck> suggest replacing atom       41 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37154 E=     -120.8760051004 steps=   76 RMS= 0.63971E-02                               t=     2258.2
guidesymcheck> suggest replacing atom       59 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37155 E=     -119.7245006277 steps=   52 RMS= 0.60480E-02                               t=     2258.3
guidesymcheck> mean and sd:         0.5130874524        0.3825989692 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37156 E=    -118.888692126347     steps=  113 RMS= 0.75086E-02 Markov E=    -120.875891037260     t=     2258.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37157 E=    -118.845001910157     steps=  135 RMS= 0.68908E-02 Markov E=    -120.875891037260     t=     2258.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37158 E=    -120.547565894090     steps=   95 RMS= 0.46422E-02 Markov E=    -120.875891037260     t=     2258.4
guidesymopt> initial guidesym value for identity orientation=    -19.87007962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32574874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85455515     iterations=    14 aa     -1.71965        -2.36630        0.241083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04378575     iterations=    10 aa     0.316472E-02    0.125240       -0.645552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93201832     iterations=     8 aa      2.19137       -0.879559         1.85646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14756709     iterations=     9 aa     0.438848E-01     1.01957       -0.929039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14197409     iterations=    14 aa     -1.25714        0.103311         1.71589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06196550     iterations=    17 aa      2.20819         1.57600        -1.61034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18396116     iterations=    10 aa     -2.34861       -0.550423       -0.350273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93201832     iterations=     7 aa     -1.67678        0.723895         2.28699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04972958     iterations=    15 aa     -2.57399       -0.686517       -0.721492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90175274     iterations=     7 aa     -2.03300        -1.42742         1.18452    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.32460939     iterations=    19 aa     0.364942E-01     2.06208         1.09308    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.32574874     iterations=    11 aa     0.510392E-01     1.03845        -1.87038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14197409     iterations=    18 aa    -0.478670        0.979199       -0.118220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06703328     iterations=    13 aa     -1.26955         2.65067        0.106613E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06703328     iterations=     6 aa     0.432684         2.93685       -0.167705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13469253     iterations=    14 aa     0.537542        0.847107        0.382191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06703328     iterations=    11 aa    -0.993556         2.76687       -0.293391E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98063006     iterations=    10 aa     -1.58196       -0.702909        0.584446E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04378575     iterations=    14 aa      2.98596        0.962848        0.193350    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93201832     iterations=    10 aa     -2.09029       -0.355683        -1.51836    
guidesymopt> BEST orientation guidesym value     -20.32574874     for aa     0.5103917574E-01     1.038451649        -1.870375873     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5475659     RMS=    0.4642237077E-02
guidesymcheck> mean and sd:         0.5489912309        0.4778060486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.2371192823        2.2371192823       -3.5074371214
guidesymcheck> mean and sd:         0.5347638655        0.4650437638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0645229940        4.3016422763       -3.5074371214
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37159 E=    -120.546775411504     steps=   98 RMS= 0.71936E-02 Markov E=    -120.547565894090     t=     2258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37160 E=    -120.546737417681     steps=  102 RMS= 0.78183E-02 Markov E=    -120.546775411504     t=     2258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37161 E=    -119.818038454094     steps=  160 RMS= 0.70293E-02 Markov E=    -120.546737417681     t=     2258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37162 E=    -118.950821850085     steps=  158 RMS= 0.64997E-02 Markov E=    -120.546737417681     t=     2258.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37163 E=    -119.682470823057     steps=   88 RMS= 0.48502E-02 Markov E=    -120.546737417681     t=     2258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37164 E=    -119.821369455368     steps=  120 RMS= 0.49386E-02 Markov E=    -120.546737417681     t=     2258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37165 E=    -119.667524375995     steps=  151 RMS= 0.50805E-02 Markov E=    -120.546737417681     t=     2259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37166 E=    -119.058715583504     steps=   87 RMS= 0.64110E-02 Markov E=    -120.546737417681     t=     2259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37167 E=    -119.934000446008     steps=   97 RMS= 0.66551E-02 Markov E=    -120.546737417681     t=     2259.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37168 E=    -120.802217149493     steps=  103 RMS= 0.64997E-02 Markov E=    -120.546737417681     t=     2259.1
guidesymopt> initial guidesym value for identity orientation=    -19.62512982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16721276    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16721276     iterations=    26 aa      1.97936        -2.01855        -1.58428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76494369     iterations=    11 aa     -1.38158        -2.73804       -0.153761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84180793     iterations=    26 aa     0.210193        -1.71344        -1.55610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92182641     iterations=    12 aa      1.26778         2.43976       -0.958799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86944645     iterations=     6 aa     -1.72589       -0.595667       -0.812708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94898760     iterations=    11 aa     0.511651        -2.25780       -0.680445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57932642     iterations=    12 aa     -1.24327       -0.535178        -2.35793    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.16721276     iterations=    10 aa    -0.958210         2.20941         1.21092    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.22214685     iterations=    17 aa    -0.967238        0.662189        -2.54213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93126750     iterations=    16 aa      1.40738         2.25807        -1.14343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67676328     iterations=    10 aa     0.204169         1.79414       -0.547717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08856782     iterations=     7 aa      2.09713        -1.86030         1.37610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94898760     iterations=    26 aa    -0.880284        0.321736        0.669298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82183634     iterations=     8 aa      1.38484        -1.01497         1.75632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77356135     iterations=     8 aa     0.164764         1.32106        0.189396    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.22214685     iterations=    10 aa     0.269721         2.37650        0.677330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77356135     iterations=     8 aa      1.28867        0.710612        -1.38789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08640888     iterations=    12 aa      1.13633        0.104016        -1.20529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08640888     iterations=    12 aa     0.679275        0.821945        0.213071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94898760     iterations=    16 aa      1.97728         1.90354         1.35089    
guidesymopt> BEST orientation guidesym value     -20.22214685     for aa    -0.9672375636        0.6621894470        -2.542125449     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8022171     RMS=    0.6499720979E-02
guidesymcheck> mean and sd:         0.5555787528        0.3904179423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5620774657        0.3896744619 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37169 E=    -119.845923470536     steps=   76 RMS= 0.72220E-02 Markov E=    -120.802217149493     t=     2259.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37170 E=    -120.777880131964     steps=   82 RMS= 0.76253E-02 Markov E=    -120.802217149493     t=     2259.3
guidesymopt> initial guidesym value for identity orientation=    -19.64690183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14945519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02518089     iterations=     7 aa    -0.427161E-01    0.893766        -2.03115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67620570     iterations=     5 aa     0.523844       -0.870766        0.656328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81359643     iterations=     8 aa    -0.625559         2.23469       -0.990423    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91107705     iterations=     8 aa    -0.594514        0.972242       -0.462065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02518089     iterations=    13 aa     0.297425        0.995097        -2.64864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92997441     iterations=    16 aa     -1.19310       -0.857735        0.814585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82071400     iterations=    10 aa      2.53319        -1.75929       -0.150776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87317434     iterations=    10 aa      1.23557         1.43197       -0.425404    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.15224052     iterations=    11 aa    -0.151902E-01     1.17056         1.50005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82248286     iterations=     9 aa     0.542287        0.716050E-01     1.32450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76836596     iterations=    13 aa     0.490599       -0.135876        -2.46898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65784209     iterations=     6 aa      1.68108        0.368413         2.31620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94026512     iterations=    14 aa     0.565387        -1.58020         2.32522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06487419     iterations=    29 aa     0.264120E-01     2.57036        0.334413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67620570     iterations=    10 aa    -0.645756         2.04966        0.142713    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.15224052     iterations=    11 aa    -0.637732        -2.05881        0.622209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79144941     iterations=     9 aa    -0.226118        -1.80262        0.813237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97780004     iterations=    25 aa    -0.106884         2.02478        -2.16478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10938220     iterations=     7 aa      2.11434         1.79455        -1.69968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70774347     iterations=     8 aa      1.24279        -1.44456       -0.541168    
guidesymopt> BEST orientation guidesym value     -20.15224052     for aa    -0.1519016974E-01     1.170561344         1.500053514     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7778801     RMS=    0.7625330325E-02
guidesymcheck> mean and sd:         0.4967909955        0.3493525797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.3854209702        2.3854209702       -3.4796542404
guidesymcheck> mean and sd:         0.5308916068        0.3760392411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7039790361        2.4877161392       -3.0173784801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37171 E=    -119.377729268917     steps=  101 RMS= 0.75301E-02 Markov E=    -120.777880131964     t=     2259.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37172 E=    -120.183940308240     steps=   83 RMS= 0.51042E-02 Markov E=    -120.777880131964     t=     2259.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37173 E=    -120.899189118391     steps=   93 RMS= 0.75248E-02 Markov E=    -120.777880131964     t=     2259.5
guidesymopt> initial guidesym value for identity orientation=    -19.60265842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03829861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75444489     iterations=     7 aa     0.778899        -1.24592        -2.44407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81554330     iterations=    13 aa     -1.54162       -0.772676E-01    -1.92928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84978356     iterations=     8 aa     0.219100        -2.81208       -0.453199    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.05142163     iterations=     7 aa     0.685989        -1.93589       -0.564476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96410444     iterations=    11 aa     0.737633        0.479610         2.18454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95448149     iterations=    17 aa    -0.972370         2.43403       -0.426133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96410444     iterations=    13 aa    -0.241623E-01   -0.839131        -1.95260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95261247     iterations=    11 aa      1.72343         2.03859       -0.251530E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56706556     iterations=    13 aa     0.160589         1.61121       -0.987809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80162968     iterations=    14 aa     0.909270       -0.642584         1.38038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87224525     iterations=    13 aa     -1.24208        -1.49368        0.831016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97410898     iterations=     9 aa    -0.545282        -1.40576       -0.712844    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.19857786     iterations=    17 aa      2.27763        0.629205       -0.502486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90027171     iterations=    13 aa      2.96047        0.500786        0.385463    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.34439875     iterations=    19 aa     0.357557        0.931182        0.710841    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.34439875     iterations=    22 aa      2.27015        -1.74162         1.50835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56671980     iterations=    12 aa     0.372119        -1.94415        0.176340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14534363     iterations=    11 aa    -0.926405       -0.882734        0.419660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19857786     iterations=     7 aa    -0.900662        0.856562        -2.80578    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.34509578     iterations=    18 aa    -0.477120        -1.10749        -2.21793    
guidesymopt> BEST orientation guidesym value     -20.34509578     for aa    -0.4771203242        -1.107486872        -2.217928426     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8991891     RMS=    0.7524805627E-02
guidesymcheck> mean and sd:         0.5366837986        0.4187724891 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5252048348        0.4119204231 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0560035618        3.5374055803       -3.0967356680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37174 E=    -119.893367447016     steps=  100 RMS= 0.71177E-02 Markov E=    -120.899189118391     t=     2259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37175 E=    -120.674484629167     steps=   73 RMS= 0.76490E-02 Markov E=    -120.899189118391     t=     2259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37176 E=    -118.341191583876     steps=  115 RMS= 0.56645E-02 Markov E=    -120.899189118391     t=     2259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37177 E=    -120.221520066543     steps=  100 RMS= 0.68750E-02 Markov E=    -120.899189118391     t=     2259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37178 E=    -120.748376082211     steps=  110 RMS= 0.79697E-02 Markov E=    -120.899189118391     t=     2259.8
guidesymopt> initial guidesym value for identity orientation=    -19.73735095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11783436    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16412396     iterations=     7 aa     0.930053        -1.26322         1.11017    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89018727     iterations=     7 aa      1.17788        0.697644         1.21092    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21106689     iterations=    16 aa      2.23727        0.477815         1.27523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96316134     iterations=    10 aa      1.77636         2.03782       -0.355540E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66365362     iterations=    19 aa     -2.17271        -1.61548         1.39154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79729829     iterations=    17 aa      2.68524       -0.591790        -1.30193    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67411190     iterations=    12 aa    -0.666564         1.10097         2.43541    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67411190     iterations=     9 aa     -2.35648        0.398968       -0.988669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18966003     iterations=    13 aa    -0.584493       -0.595128        0.342779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10791548     iterations=     8 aa     0.838337        -2.49801       -0.828886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26120696     iterations=    17 aa      2.08478       -0.407588       -0.952014    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67411190     iterations=    13 aa     -1.59560        -1.49855       -0.957957E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26120696     iterations=    12 aa     -1.19198        0.744328        -1.94700    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67411190     iterations=    19 aa      1.07432       -0.681811        -2.39386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96316134     iterations=    13 aa    -0.750149E-01   -0.450612        0.969562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66365362     iterations=     8 aa     -1.07217         1.92115       -0.266544    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43138075     iterations=    26 aa     0.159045         2.43120       -0.619599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26120696     iterations=    29 aa      1.56144         1.23335        0.132363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21106689     iterations=    20 aa     0.201546         1.25779        -1.53289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16412396     iterations=    13 aa     0.975990E-01    -1.46583        0.199624    
guidesymopt> BEST orientation guidesym value     -20.67411190     for aa      1.074318792       -0.6818114603        -2.393859896     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7483761     RMS=    0.7969731862E-02
guidesymcheck> mean and sd:         0.4462350390        0.3210262243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4850110571        1.4850110571       -3.8899644052
guidesymcheck> mean and sd:         0.4290859158        0.3166502376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7025573252        2.5634175132       -3.4715887185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37179 E=    -119.629347068194     steps=  103 RMS= 0.70109E-02 Markov E=    -120.748376082211     t=     2259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37180 E=    -120.291178308725     steps=  132 RMS= 0.70085E-02 Markov E=    -120.748376082211     t=     2259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37181 E=    -120.744382601091     steps=   65 RMS= 0.73048E-02 Markov E=    -120.748376082211     t=     2260.0
guidesymopt> initial guidesym value for identity orientation=    -19.83425648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26040652    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26040652     iterations=     9 aa     0.269724         1.03912        -1.86842    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60996396     iterations=    13 aa     0.365142       -0.927881       -0.612582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08726740     iterations=    10 aa    -0.373098        0.317001        0.105302    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60996396     iterations=    10 aa    -0.347703         2.20420       -0.624391    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26040652     iterations=    12 aa     -1.01316       -0.166641E-01     1.52502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26040652     iterations=     9 aa    -0.436053        0.808701       -0.496814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08831288     iterations=    20 aa     0.629862        -1.05549         2.20371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93243192     iterations=     9 aa    -0.245203        0.488307E-01    -1.62731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19747026     iterations=    13 aa     -1.22194        0.684633E-01    -1.10099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19940234     iterations=     9 aa    -0.767435        0.907038       -0.187052    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60996396     iterations=    13 aa      1.12805        0.933184         2.74448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19747026     iterations=    17 aa     0.194549        -1.39860         1.97330    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60996396     iterations=    11 aa     0.868884       -0.492024        0.636345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08317187     iterations=    12 aa     0.482911        0.311919        -3.04210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95815681     iterations=    11 aa     0.817530        -1.96528         1.35353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10148418     iterations=     8 aa     0.111862         1.02416        -2.72145    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60996396     iterations=    11 aa     0.979330       -0.312836         1.01222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08317187     iterations=     8 aa    -0.475175       -0.100482         2.42198    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62489944     iterations=    11 aa     0.388073        0.864368        0.693374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60996396     iterations=    10 aa     -1.77308         1.25995        0.280559    
guidesymopt> BEST orientation guidesym value     -20.62489944     for aa     0.3880732241        0.8643678340        0.6933736893     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7443826     RMS=    0.7304767478E-02
guidesymcheck> mean and sd:         0.4690472841        0.3983513546 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.7067301895        1.7067301895       -3.4052689479
      51        1.7660131943        1.7660131943       -3.0504226935
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37182 E=     -119.9321295198 steps=   60 RMS= 0.53272E-02                               t=     2260.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37183 E=     -120.7836470161 steps=   57 RMS= 0.66567E-02                               t=     2260.1
guidesymcheck> mean and sd:         0.4629577801        0.3989402177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.2820304509        4.0480436451       -3.0898040754
guidesymcheck> new minimum improves the energy from     -120.7443826     to     -120.7836470    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37184 E=    -119.552212015497     steps=  106 RMS= 0.61890E-02 Markov E=    -120.783647016137     t=     2260.1
guidesymopt> initial guidesym value for identity orientation=    -19.86339739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78040100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96049811     iterations=    13 aa     -1.85548         1.49706        -1.95360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56344414     iterations=    11 aa     -1.87710         1.08891        0.413593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99331345     iterations=    12 aa    -0.408398        0.169408        0.391511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23545029     iterations=    11 aa    -0.438686       -0.731535        0.842705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36547373     iterations=    12 aa    -0.955967        0.156456         1.20677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87610818     iterations=     7 aa     0.567318         1.99220       -0.753203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37349495     iterations=    12 aa     -2.46731        -1.41366         1.16800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24500840     iterations=     9 aa     0.179836         2.21085        0.703398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19807281     iterations=    12 aa     -1.35770        0.919076E-01   -0.691120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56344414     iterations=    17 aa    -0.235431        -1.11202        -1.62588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03103757     iterations=    14 aa     -1.43300       -0.882869        -1.55247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03103757     iterations=    12 aa    -0.161742        -1.45895       -0.118609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36870012     iterations=    16 aa     0.393496         1.07167        -1.65224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12443875     iterations=    13 aa     0.716655        0.611241         2.34372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81848535     iterations=    13 aa     -1.60422        0.205216        0.584315E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36870012     iterations=    16 aa      2.40054         1.16833         1.45077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03103757     iterations=     5 aa    -0.238361         1.66498        0.270928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17074482     iterations=    11 aa      1.55348         2.23369        0.914812    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36870012     iterations=    20 aa     0.953218        -1.91981       -0.116674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56344414     iterations=    12 aa    -0.447648         2.14859       -0.557739    
guidesymopt> BEST orientation guidesym value     -20.78040100     for aa      1.005800205        0.1059278900        -1.194978655     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7836470     RMS=    0.6188970477E-02
guidesymcheck> mean and sd:         0.4374774159        0.3479128135 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4843403257        1.4843403257       -3.2440317927
guidesymcheck> mean and sd:         0.4245297101        0.3005286432 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37185 E=    -119.773370722584     steps=   66 RMS= 0.79746E-02 Markov E=    -120.783647016137     t=     2260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37186 E=    -120.783470811500     steps=   74 RMS= 0.69957E-02 Markov E=    -120.783647016137     t=     2260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37187 E=    -120.782904501598     steps=   66 RMS= 0.67189E-02 Markov E=    -120.783470811500     t=     2260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37188 E=    -120.101253816874     steps=   98 RMS= 0.65351E-02 Markov E=    -120.782904501598     t=     2260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37189 E=    -120.766080392066     steps=   65 RMS= 0.61031E-02 Markov E=    -120.782904501598     t=     2260.4
guidesymopt> initial guidesym value for identity orientation=    -19.96905338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45539810    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87286466     iterations=    12 aa     -2.34123        0.461107E-01   -0.816826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62553047     iterations=    11 aa     -2.33381       -0.118229         1.00543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45539810     iterations=    13 aa     -1.21860       -0.304907         2.15732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62553047     iterations=    16 aa     -2.28052        0.165642        0.882175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03025617     iterations=    16 aa     0.482305E-01   -0.952352E-01    -1.20740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15135692     iterations=    13 aa      2.46396        0.101089        0.202111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15135692     iterations=    10 aa    -0.533253        0.484680        -1.04950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29789353     iterations=     8 aa    -0.941292         2.22786         1.21259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15135692     iterations=     8 aa      1.67824         2.11100        0.854111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25207376     iterations=     9 aa      1.99587        -1.35943        -1.29721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45539810     iterations=    12 aa      1.78233        -1.24478        0.401369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62553047     iterations=    23 aa     0.386318       -0.938681       -0.589344    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87286466     iterations=    12 aa      1.01059       -0.849722        -2.59911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84608304     iterations=     8 aa     0.913599        -1.94090        -1.35848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45539810     iterations=     8 aa     0.300943         1.08549        -1.60489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97125090     iterations=     8 aa     0.872955E-01     1.21097         2.85219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25207376     iterations=    23 aa    -0.376496        -1.06855         1.19495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03025617     iterations=     9 aa     0.106887        0.323545E-01     1.58197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09679111     iterations=    10 aa      1.14051         1.26453        -1.10518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98532846     iterations=     6 aa     -1.83928         2.17622        0.720563    
guidesymopt> BEST orientation guidesym value     -20.87286466     for aa     -2.341226103        0.4611065175E-01   -0.8168256569     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7660804     RMS=    0.6103077665E-02
guidesymcheck> mean and sd:         0.4183378295        0.3302891906 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5915484693        1.5915484693       -2.9788949528
guidesymcheck> mean and sd:         0.4362601443        0.3591904732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5641537633        1.9529331957       -3.5806710377
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37190 E=    -119.998792737496     steps=  116 RMS= 0.67909E-02 Markov E=    -120.766080392066     t=     2260.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37191 E=    -120.767712757348     steps=   99 RMS= 0.65482E-02 Markov E=    -120.766080392066     t=     2260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37192 E=    -120.264809427283     steps=   74 RMS= 0.74207E-02 Markov E=    -120.767712757348     t=     2260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37193 E=    -120.340583756900     steps=   78 RMS= 0.76683E-02 Markov E=    -120.767712757348     t=     2260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37194 E=    -120.768298348783     steps=   76 RMS= 0.74085E-02 Markov E=    -120.767712757348     t=     2260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37195 E=    -121.076095434838     steps=  115 RMS= 0.56723E-02 Markov E=    -120.768298348783     t=     2260.8
guidesymopt> initial guidesym value for identity orientation=    -20.21939279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78048267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01156219     iterations=    19 aa    -0.884237        -1.31792         1.32822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57382031     iterations=     8 aa     -1.18543       -0.474154E-01    -1.39234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33122233     iterations=    11 aa      1.19130        -1.91139         1.79276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03009269     iterations=    11 aa     -2.05198        -1.33400        0.611807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99960270     iterations=    15 aa    -0.730715         1.91894        -1.48795    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78048267     iterations=     9 aa      2.37258        0.270155        0.856859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12297832     iterations=     6 aa    -0.750613        -2.54433        -1.56499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31850170     iterations=     9 aa     -1.57852        0.764417         1.85237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93105166     iterations=     9 aa      1.31709        -1.45088       -0.859753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31850170     iterations=    16 aa      1.22000         1.00914        -1.33232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86685959     iterations=    11 aa      1.06123       -0.784637       -0.491664    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78048267     iterations=    11 aa    -0.163458        -2.42384       -0.948481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86685959     iterations=    16 aa     0.256138         2.27956        -1.70199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40608307     iterations=    16 aa      1.12236       -0.251741         1.13484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17604250     iterations=    12 aa      2.30925       -0.680191       -0.657084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57382031     iterations=     9 aa     -1.21713        0.935333        -2.55074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57382031     iterations=    12 aa      1.63315        -2.40866        -1.69976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03294012     iterations=    16 aa     0.401193       -0.886216        -2.19736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01156219     iterations=     9 aa     0.967904        -1.85165        -1.73576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40608307     iterations=    11 aa     0.959386       -0.539368        0.615271    
guidesymopt> BEST orientation guidesym value     -20.78048267     for aa     0.7265120709         1.071227396        -2.632383702     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0760954     RMS=    0.5672344750E-02
guidesymcheck> mean and sd:         0.4098561829        0.3038600309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4696853549        1.4696853549       -2.9600076910
guidesymcheck> mean and sd:         0.4360883568        0.3419142706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6465251731        2.5060206518       -3.8202804414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37196 E=    -118.634368426367     steps=  116 RMS= 0.65268E-02 Markov E=    -121.076095434838     t=     2260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37197 E=    -121.008474117374     steps=   96 RMS= 0.79688E-02 Markov E=    -121.076095434838     t=     2260.9
guidesymopt> initial guidesym value for identity orientation=    -20.05227125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08465734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78761073     iterations=    12 aa     -1.68850        -1.11406         1.12846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84990055     iterations=     7 aa     -1.37242       -0.342857        0.127889    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45951416     iterations=    13 aa     0.395795        -2.45614         1.09737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27863392     iterations=    13 aa      1.27366        0.654262         2.44685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14579559     iterations=    14 aa      1.11194       -0.141374         1.84955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25393024     iterations=    10 aa      1.70041       -0.980167         1.57778    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03082126     iterations=    17 aa     -1.49175        -2.30288        -1.25748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06364303     iterations=     7 aa    -0.857434         1.55689         2.13114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78761073     iterations=    18 aa    -0.586398         2.03388        -1.36461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25393024     iterations=    11 aa     -1.98720        0.302441         2.21186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25393024     iterations=    10 aa    -0.991356         1.23487         1.16092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12871745     iterations=    14 aa      1.76384        -2.47701        0.868688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08465734     iterations=    13 aa     0.865322E-02   -0.472762E-01   -0.653646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25393024     iterations=    11 aa    -0.487367         1.41865        0.613762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02025999     iterations=     6 aa     0.871570        -1.20214        0.734419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27863392     iterations=    12 aa     0.589801       -0.863451       -0.950612E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08465734     iterations=     8 aa     -1.12088         2.88470       -0.100013E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45951416     iterations=     8 aa     0.976671        0.595475E-01    -1.08548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62687963     iterations=    13 aa     0.799084E-01    -1.80636        -1.44891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84990055     iterations=     7 aa    -0.822328        -1.33711         1.38353    
guidesymopt> BEST orientation guidesym value     -21.03082126     for aa     -1.491747341        -2.302875515        -1.257483138     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0084741     RMS=    0.7968842396E-02
guidesymcheck> mean and sd:         0.3936902899        0.4089640815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0921210564        2.0921210564       -3.7673883079
guidesymcheck> mean and sd:         0.3738104247        0.3629376199 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.4857085652        1.7397143267       -3.4534753063
      38        1.4992920012        2.2051763568       -3.7321066228
guidesymcheck> suggest replacing atom       38 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37198 E=     -119.2526500320 steps=   72 RMS= 0.71671E-02                               t=     2261.0
guidesymcheck> suggest replacing atom       61 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37199 E=     -120.0925577178 steps=   55 RMS= 0.73734E-02                               t=     2261.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37200 E=    -120.537290774740     steps=  164 RMS= 0.74276E-02 Markov E=    -121.008474117374     t=     2261.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37201 E=    -120.795870859285     steps=   73 RMS= 0.39731E-02 Markov E=    -121.008474117374     t=     2261.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37202 E=    -119.816317303213     steps=   66 RMS= 0.78100E-02 Markov E=    -121.008474117374     t=     2261.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37203 E=    -121.087153350723     steps=  105 RMS= 0.54114E-02 Markov E=    -121.008474117374     t=     2261.2
guidesymopt> initial guidesym value for identity orientation=    -20.07547380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52526266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52526266     iterations=    11 aa      2.20982        -1.94422         1.47712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07352367     iterations=     9 aa      1.18491         2.46856        0.134754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70495649     iterations=    13 aa      1.15253        -1.28069        0.558200    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89610956     iterations=    10 aa     -1.00970       -0.353779         1.96517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17758044     iterations=    13 aa     -2.28102        -1.21316       -0.101650    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80137427     iterations=    11 aa     -1.45790        -1.52584         1.40507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24671378     iterations=     9 aa     0.236158        -1.54930        0.239155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89610956     iterations=     9 aa      2.35104        0.956591         1.08598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16659355     iterations=     6 aa     0.955581        -1.99933         1.70439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73557781     iterations=     6 aa     -2.57753       -0.961244        0.544776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52526266     iterations=    10 aa    -0.622805         1.13670         2.50519    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89610956     iterations=    10 aa    -0.656742        0.599610       -0.209140E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37389717     iterations=    21 aa     0.720057       -0.736402        0.197422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24671378     iterations=    15 aa      1.39561        -1.06599         1.40826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52526266     iterations=    12 aa     0.335671        0.927417        0.999595    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89610956     iterations=    12 aa      1.41605        -1.75916       -0.175978    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89610956     iterations=    17 aa    -0.653618        0.603044       -0.306560E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37389717     iterations=    14 aa    -0.741086         2.00300       -0.369447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24671378     iterations=    15 aa     0.853774        -1.38753        0.861974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16659355     iterations=     9 aa    -0.664787         1.56720         2.01708    
guidesymopt> BEST orientation guidesym value     -20.89610956     for aa    -0.6567422821        0.5996101173       -0.2091401966E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0871534     RMS=    0.5411408551E-02
guidesymcheck> mean and sd:         0.4125978192        0.3764097294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4220732499        0.3723766828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6778886286        2.2972193846       -3.6356583095
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37204 E=    -119.184683532292     steps=   87 RMS= 0.65981E-02 Markov E=    -121.087153350723     t=     2261.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37205 E=    -119.312748188257     steps=   91 RMS= 0.79110E-02 Markov E=    -121.087153350723     t=     2261.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37206 E=    -120.244572780891     steps=   96 RMS= 0.63331E-02 Markov E=    -121.087153350723     t=     2261.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37207 E=    -119.574290157161     steps=  114 RMS= 0.74284E-02 Markov E=    -121.087153350723     t=     2261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37208 E=    -120.603568925455     steps=   63 RMS= 0.61535E-02 Markov E=    -121.087153350723     t=     2261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37209 E=    -121.086108543207     steps=   71 RMS= 0.79679E-02 Markov E=    -121.087153350723     t=     2261.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37210 E=    -120.317206906974     steps=  146 RMS= 0.77680E-02 Markov E=    -121.086108543207     t=     2261.7
guidesymopt> initial guidesym value for identity orientation=    -19.98291703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22873773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22873773     iterations=    10 aa     0.360622E-01   -0.334747        0.470646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13914530     iterations=    12 aa     0.148950         1.83419        -2.20166    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53602929     iterations=    13 aa     -1.43518         2.00063         1.53483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95844045     iterations=     8 aa      2.13090       -0.636424         1.95888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97820813     iterations=     7 aa     0.981712         2.85984        0.500822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26581407     iterations=     7 aa     -1.56944        0.824850        -1.96660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06147784     iterations=     9 aa     0.368923         1.98086         1.78293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83868251     iterations=    11 aa     -1.38840        -1.62320        -2.13523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89295393     iterations=     8 aa     -1.03437        0.640095        -1.27062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27813094     iterations=     9 aa     0.533669        -1.24743         2.65177    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53602929     iterations=     5 aa      2.15874        -1.19027        -1.53807    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53514903     iterations=     9 aa    -0.885321        0.390864         1.46419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35653583     iterations=    10 aa    -0.262338        -2.46733        0.946555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22873773     iterations=    18 aa      2.67306        -1.86339       -0.486904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93428482     iterations=    11 aa     0.233761        -1.40954        0.602968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97820813     iterations=    12 aa    -0.224090       -0.349792         2.17693    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53602929     iterations=    12 aa      2.04374        -1.59490        -1.65440    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05850131     iterations=     9 aa     0.559366        0.466636        -1.64219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87893129     iterations=    14 aa    -0.240596        -1.88824        0.925183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95735649     iterations=    11 aa     -2.02979       -0.676113         2.07976    
guidesymopt> BEST orientation guidesym value     -20.53602929     for aa      2.043735690        -1.594895675        -1.654403996     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3172069     RMS=    0.7768034041E-02
guidesymcheck> mean and sd:         0.4951484177        0.4315694967 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.7926788028        1.7926788028       -3.6641803155
      46        2.0323572457        2.0323572457       -3.4226178562
guidesymcheck> suggest replacing atom       46 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37211 E=     -119.0227567038 steps=   51 RMS= 0.73709E-02                               t=     2261.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37212 E=     -118.6384457323 steps=   45 RMS= 0.59815E-02                               t=     2261.7
guidesymcheck> mean and sd:         0.5191581077        0.5081304479 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        2.0762064832        2.1648685162       -3.3811592307
      51        2.8474870951        4.6401658979       -1.6898392847
guidesymcheck> suggest replacing atom       51 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37213 E=     -118.6380969507 steps=   46 RMS= 0.68779E-02                               t=     2261.8
guidesymcheck> suggest replacing atom       61 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37214 E=     -118.9907696261 steps=   60 RMS= 0.71809E-02                               t=     2261.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37215 E=    -118.290365868795     steps=  146 RMS= 0.63519E-02 Markov E=    -120.317206906974     t=     2261.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37216 E=    -119.659363697395     steps=   68 RMS= 0.64089E-02 Markov E=    -120.317206906974     t=     2261.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37217 E=    -120.470611505240     steps=   80 RMS= 0.69018E-02 Markov E=    -120.317206906974     t=     2262.0
guidesymopt> initial guidesym value for identity orientation=    -20.16750478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19566980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44725191     iterations=    15 aa     -2.39578       -0.123464        0.786139    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47743635     iterations=    18 aa     -2.35548       -0.322480       -0.836564    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51918291     iterations=    15 aa     0.477132        0.774603        0.918094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28185430     iterations=     7 aa      1.53173         1.30780         1.33272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38524767     iterations=    20 aa      1.54252         1.99169        -1.29720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17716808     iterations=    10 aa     0.238503E-01   -0.712250         1.12127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24676795     iterations=    11 aa     -1.95816        -1.37801         1.13193    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51918291     iterations=    11 aa     0.884369        0.137199       -0.696739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44401301     iterations=    10 aa    -0.322296       -0.879055        0.926836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47743635     iterations=     7 aa    -0.139246        0.991716         1.42727    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57898771     iterations=    19 aa     0.897204        0.763782        -2.26284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18047003     iterations=     6 aa     -1.99459        0.273121        -2.32034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51918291     iterations=    12 aa     -2.24004       -0.469749       -0.337074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24676795     iterations=    16 aa     0.892515        0.913634         2.18834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08064248     iterations=     6 aa     -1.82095        0.522856E-01     1.65785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37316568     iterations=     8 aa     -2.47505         1.67605        0.515019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47743635     iterations=    15 aa     -1.97311        -1.12376       -0.453693    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57898771     iterations=     8 aa     0.806452        0.806184        -2.12292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23731204     iterations=     7 aa     -1.29561       -0.853129        0.709586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51918291     iterations=    24 aa     0.992045E-01     1.00704         1.75345    
guidesymopt> BEST orientation guidesym value     -20.57898771     for aa     0.8972035425        0.7637823187        -2.262835981     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4706115     RMS=    0.6901759841E-02
guidesymcheck> mean and sd:         0.5635593284        0.5865135039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        3.1841585054        3.1841585054       -3.6931754593
guidesymcheck> mean and sd:         0.5950191374        0.6304417253 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.7783874887        5.9625459942       -3.6931754593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37218 E=    -119.879076387712     steps=   85 RMS= 0.62583E-02 Markov E=    -120.470611505240     t=     2262.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37219 E=    -119.588070692481     steps=   60 RMS= 0.77573E-02 Markov E=    -120.470611505240     t=     2262.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37220 E=    -120.460404207373     steps=  140 RMS= 0.46400E-02 Markov E=    -120.470611505240     t=     2262.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.47535004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66328082    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77282115     iterations=     7 aa     -1.06292        -1.25316         1.21385    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85123382     iterations=    16 aa     -2.04371        0.974356        0.142965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82745124     iterations=     9 aa     0.107241        -1.28430         1.20781    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85123382     iterations=     9 aa     0.747910         2.53056        -1.19205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82745124     iterations=     7 aa      2.23772       -0.562885        -1.47176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44616079     iterations=     9 aa     0.196319        -1.37589       -0.794416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44450713     iterations=    12 aa     0.177717        -1.25513        -1.13687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45090995     iterations=     8 aa     -2.17247       -0.969545        0.387716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45090995     iterations=    10 aa    -0.773810         2.60916        -1.10458    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97564346     iterations=    14 aa      2.05988       -0.798924        0.512203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48579368     iterations=    10 aa     0.722888        0.964666         2.04291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77282115     iterations=    17 aa      1.38960        0.955884        0.770296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29801246     iterations=     7 aa     -1.49923        -1.72682        -2.06053    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97564346     iterations=    15 aa     -1.02923        0.180816         1.18260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62650129     iterations=    15 aa    -0.582147E-01    -1.70431       -0.443332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77282115     iterations=    11 aa     0.680860        -1.96277        -1.90400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68078582     iterations=    14 aa    -0.509481        0.338896        0.506074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59455416     iterations=    10 aa     0.937168         1.94067       -0.716520    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99406047     iterations=    12 aa      1.22287        -2.18321         1.09268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75785533     iterations=    10 aa    -0.583356        -1.92547        0.572723    
guidesymopt> BEST orientation guidesym value     -20.99406047     for aa      1.222869585        -2.183207459         1.092677742     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4604042     RMS=    0.4639952799E-02
guidesymcheck> mean and sd:         0.4865706248        0.3694021379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6731573712        1.6731573712       -2.8210243560
guidesymcheck> mean and sd:         0.5076995510        0.4215066187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8089293782        3.4820867494       -2.8210243560
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37221 E=    -120.479595824605     steps=   65 RMS= 0.72640E-02 Markov E=    -120.460404207373     t=     2262.3
guidesymopt> initial guidesym value for identity orientation=    -20.46510477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88434827    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87360359     iterations=    16 aa     -2.17118        -1.31738         1.07869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56667462     iterations=    16 aa    -0.434219         1.38389         1.09694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87360359     iterations=     7 aa     0.811571       -0.360987        0.274791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38451890     iterations=     9 aa    -0.232273        0.496238        -2.36072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56667462     iterations=     7 aa     -1.71751       -0.847451        -1.06545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54105052     iterations=    10 aa     -1.17498        -1.44297        -2.00658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39251475     iterations=     6 aa    -0.731989        -2.57614         1.09813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37588733     iterations=    11 aa     -1.10668         1.76874         2.01342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79604175     iterations=    13 aa     -1.09245       -0.403244       -0.880721    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88434827     iterations=    16 aa      2.29258       -0.740327E-01    0.767322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70763658     iterations=    15 aa     0.145157        0.720397        -1.84037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87360359     iterations=    11 aa     -2.32076       -0.692380        0.866608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37924209     iterations=    13 aa    -0.175614E-01    -2.06333        -1.70833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46674738     iterations=    21 aa    -0.257842E-02    0.152967E-01    -2.85848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29311737     iterations=     7 aa     -1.02727        -1.11977         1.85276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83542001     iterations=     8 aa     0.488203         2.26792        0.270129E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34131342     iterations=     9 aa     -1.41761         1.11487        -1.99751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55200940     iterations=     9 aa    -0.556461       -0.937120         1.09951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51000982     iterations=    15 aa    -0.354667        -1.54563         1.58753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56955452     iterations=     9 aa     0.399162        -1.92490       -0.281522    
guidesymopt> BEST orientation guidesym value     -20.88434827     for aa      2.292581527       -0.7403273484E-01    0.7673216534     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4795958     RMS=    0.7263965395E-02
guidesymcheck> mean and sd:         0.4848063591        0.3954580115 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.9578033667        1.9578033667       -3.5957548890
      50        2.0963713475        2.0963713475       -3.6543391100
guidesymcheck> suggest replacing atom       50 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37222 E=     -119.6682748453 steps=   58 RMS= 0.51449E-02                               t=     2262.3
guidesymcheck> suggest replacing atom       59 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37223 E=     -120.2866035118 steps=  112 RMS= 0.67860E-02                               t=     2262.4
guidesymcheck> mean and sd:         0.4400894442        0.2895550071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6201516950        1.8512184324       -3.4155739665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37224 E=    -119.869660875050     steps=  116 RMS= 0.66198E-02 Markov E=    -120.479595824605     t=     2262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37225 E=    -119.329121477224     steps=   92 RMS= 0.78024E-02 Markov E=    -120.479595824605     t=     2262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37226 E=    -119.713262146476     steps=  138 RMS= 0.71610E-02 Markov E=    -120.479595824605     t=     2262.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37227 E=    -120.045567345560     steps=   72 RMS= 0.75282E-02 Markov E=    -120.479595824605     t=     2262.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37228 E=    -119.829070983696     steps=   86 RMS= 0.65734E-02 Markov E=    -120.479595824605     t=     2262.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37229 E=    -119.938259012717     steps=   95 RMS= 0.58543E-02 Markov E=    -120.479595824605     t=     2262.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37230 E=    -120.746495767632     steps=   70 RMS= 0.68292E-02 Markov E=    -120.479595824605     t=     2262.8
guidesymopt> initial guidesym value for identity orientation=    -20.35100654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03642896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55231983     iterations=     8 aa      1.67224       -0.299261         2.19865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59978205     iterations=     8 aa    -0.697364        -1.09561        -2.38725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77519405     iterations=     9 aa     0.363668       -0.867964        -1.09822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35484612     iterations=     7 aa    -0.745077        -2.29075        -1.96322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44837673     iterations=    11 aa     -2.88094        0.457756        0.273720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70352793     iterations=     7 aa     0.561604       -0.288741        -2.15421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69574264     iterations=     8 aa    -0.525192         1.08662        -2.74287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43481581     iterations=    14 aa      1.11102         1.40479        -1.81704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52874998     iterations=     8 aa     -2.13237        0.561736         1.99395    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03642896     iterations=     9 aa     0.492679        -2.20754       -0.647778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56325684     iterations=    13 aa      1.50410        -1.61952        -1.57393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45211360     iterations=    12 aa     -2.28946        0.297106         1.00226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55231983     iterations=    10 aa      1.64843       -0.335093         2.16464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67966216     iterations=    16 aa     -2.38629        0.138246         1.43034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29650411     iterations=     9 aa      1.45080        0.757165       -0.557170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48008694     iterations=    10 aa     0.504842         1.22611         2.45681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41571192     iterations=     6 aa     -2.19132        -1.29623         1.69242    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03642896     iterations=     7 aa      2.27842       -0.210968        0.741754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59910941     iterations=     8 aa     0.717844         1.40397        -1.11614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70905652     iterations=     7 aa     -2.20976        0.971042        -1.41708    
guidesymopt> BEST orientation guidesym value     -21.03642896     for aa     0.6720367637E-01     1.077155936        -1.584136351     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7464958     RMS=    0.6829189767E-02
guidesymcheck> mean and sd:         0.4211110551        0.3157732206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.9677751689        1.9677751689       -3.0942802655
guidesymcheck> mean and sd:         0.4550080855        0.4292820601 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.1778473233        2.7116338334       -3.6175000890
      59        2.5892495882        3.5770679215       -3.5368771516
guidesymcheck> suggest replacing atom       59 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37231 E=     -120.7440717529 steps=  103 RMS= 0.64965E-02                               t=     2262.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37232 E=     -119.6666130615 steps=   50 RMS= 0.70485E-02                               t=     2262.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37233 E=    -119.361331825010     steps=  183 RMS= 0.77213E-02 Markov E=    -120.746495767632     t=     2263.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37234 E=    -120.411412640983     steps=   90 RMS= 0.70268E-02 Markov E=    -120.746495767632     t=     2263.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37235 E=    -119.336870197106     steps=  100 RMS= 0.70025E-02 Markov E=    -120.746495767632     t=     2263.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37236 E=    -119.557370142671     steps=  100 RMS= 0.66701E-02 Markov E=    -120.746495767632     t=     2263.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37237 E=    -119.553603147644     steps=  107 RMS= 0.72451E-02 Markov E=    -120.746495767632     t=     2263.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37238 E=    -119.932580305008     steps=   70 RMS= 0.71571E-02 Markov E=    -120.746495767632     t=     2263.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37239 E=    -119.701375893209     steps=  125 RMS= 0.71735E-02 Markov E=    -120.746495767632     t=     2263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37240 E=    -119.924651668942     steps=   67 RMS= 0.68428E-02 Markov E=    -120.746495767632     t=     2263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37241 E=    -120.962051664981     steps=  110 RMS= 0.76106E-02 Markov E=    -120.746495767632     t=     2263.5
guidesymopt> initial guidesym value for identity orientation=    -20.31959328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35260913    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60048494     iterations=    15 aa     -1.97290        0.879192        0.703601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37953928     iterations=     8 aa     0.967529         1.30787        -1.27521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35947822     iterations=     7 aa     0.392337         1.22571         1.85603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40326895     iterations=     7 aa    -0.332041        -1.28439        0.142550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39423110     iterations=     9 aa     -1.97791         2.05351        0.634231E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52094431     iterations=     8 aa     0.237293        -2.20169        -2.17181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39449501     iterations=    11 aa      1.36691       -0.161386       -0.807677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19297441     iterations=     9 aa     -1.74350       -0.575119E-02    0.782791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32916503     iterations=    12 aa      2.29940        -1.72939       -0.405881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40486886     iterations=    12 aa      1.00458        0.233956        0.776568    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60048494     iterations=     9 aa    -0.887819E-01     2.14089       -0.627677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39449501     iterations=     9 aa    -0.486242        -1.97894         1.31831    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72202709     iterations=    13 aa      1.67410        -2.15643         1.06018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64154310     iterations=     9 aa     0.917902       -0.544149E-01    -1.06832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35260913     iterations=     9 aa      2.47747         2.04360       -0.713266E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50819111     iterations=    12 aa     -2.48564        0.342886        -1.44355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39423110     iterations=    20 aa     -2.90944        0.336059        0.322053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40486886     iterations=    12 aa    -0.738276         2.29165        -1.15287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36774266     iterations=     7 aa    -0.182063         1.39090        -2.23696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56385768     iterations=    15 aa     -1.37432       -0.752714        -2.34636    
guidesymopt> BEST orientation guidesym value     -20.72202709     for aa      1.674095119        -2.156433521         1.060180409     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9620517     RMS=    0.7610637040E-02
guidesymcheck> mean and sd:         0.4945810085        0.3604689310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7750887045        1.7750887045       -3.6837595423
guidesymcheck> mean and sd:         0.5142953560        0.4238774329 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.8752297826        2.7791741673       -3.9745850997
      59        1.8884702271        2.8195020723       -3.5788609393
guidesymcheck> suggest replacing atom       59 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37242 E=     -120.3662596188 steps=  117 RMS= 0.66216E-02                               t=     2263.6
guidesymcheck> suggest replacing atom       46 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37243 E=     -119.7351819402 steps=   82 RMS= 0.61411E-02                               t=     2263.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37244 E=    -118.388772802950     steps=   87 RMS= 0.70804E-02 Markov E=    -120.962051664981     t=     2263.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37245 E=    -120.624046857815     steps=  110 RMS= 0.57774E-02 Markov E=    -120.962051664981     t=     2263.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37246 E=    -120.656313940789     steps=   70 RMS= 0.55359E-02 Markov E=    -120.962051664981     t=     2263.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37247 E=    -120.710330677884     steps=   72 RMS= 0.73853E-02 Markov E=    -120.962051664981     t=     2263.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37248 E=    -119.023737517195     steps=  105 RMS= 0.63514E-02 Markov E=    -120.962051664981     t=     2263.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37249 E=    -120.509757547786     steps=   73 RMS= 0.66945E-02 Markov E=    -120.962051664981     t=     2263.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37250 E=    -120.669753163501     steps=  105 RMS= 0.77788E-02 Markov E=    -120.962051664981     t=     2264.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37251 E=    -120.637894444867     steps=   85 RMS= 0.59329E-02 Markov E=    -120.962051664981     t=     2264.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37252 E=    -119.597301860563     steps=   90 RMS= 0.64356E-02 Markov E=    -120.962051664981     t=     2264.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37253 E=    -119.843722600979     steps=   98 RMS= 0.59251E-02 Markov E=    -120.962051664981     t=     2264.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37254 E=    -120.979985894195     steps=   63 RMS= 0.73967E-02 Markov E=    -120.962051664981     t=     2264.2
guidesymopt> initial guidesym value for identity orientation=    -20.40488853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67440069    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68251494     iterations=    11 aa     -1.39401       -0.250821        -2.90456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71185051     iterations=    11 aa      1.86299         1.78153        -1.51458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30723219     iterations=     9 aa     -1.42046        0.442017        0.216261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43209237     iterations=    12 aa      2.90290       -0.310579       -0.275420    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72221511     iterations=    17 aa    -0.993780       -0.843632        -1.83721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50473166     iterations=    11 aa     -2.52816        0.268836        0.532003E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67841041     iterations=    19 aa     -2.47936       -0.385370E-01    0.648184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67841041     iterations=    14 aa    -0.686557         2.35184       -0.556872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67440069     iterations=     5 aa    -0.723192       -0.823313        -2.11109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46529691     iterations=     9 aa     -1.16484        -1.09596        -1.68524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71145412     iterations=     7 aa      2.16895        0.826187       -0.402653    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89750168     iterations=    17 aa     0.824532       -0.321384        -2.11421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29967650     iterations=    11 aa     -2.03017        0.787552       -0.663462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51528671     iterations=    10 aa      1.24330       -0.193959       -0.299219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61232099     iterations=    12 aa     0.941172         2.11209        0.761386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30723219     iterations=     9 aa    -0.913934        -1.90235         2.30211    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89750168     iterations=     9 aa    -0.334930        0.853270         2.27478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42090843     iterations=     8 aa     0.507603        0.690420        -3.02295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84130167     iterations=    17 aa    -0.407428         1.00676       -0.758402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71145412     iterations=    20 aa    -0.417365       -0.760650        0.588681    
guidesymopt> BEST orientation guidesym value     -20.89750168     for aa     0.8245321850       -0.3213837282        -2.114208060     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9799859     RMS=    0.7396701389E-02
guidesymcheck> mean and sd:         0.5093793672        0.4260637745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.3640390022        2.3640390022       -3.1249469627
guidesymcheck> mean and sd:         0.5233698921        0.4439020506 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.9044958283        4.2685348306       -3.1249469627
      55        2.0910873012        3.0951135777       -3.5208207264
guidesymcheck> suggest replacing atom       55 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37255 E=     -119.7298585396 steps=   56 RMS= 0.68770E-02                               t=     2264.2
guidesymcheck> suggest replacing atom       17 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37256 E=     -120.7271234133 steps=   95 RMS= 0.64437E-02                               t=     2264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37257 E=    -120.074061343327     steps=  106 RMS= 0.58568E-02 Markov E=    -120.979985894195     t=     2264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37258 E=    -120.117074319343     steps=   94 RMS= 0.46311E-02 Markov E=    -120.979985894195     t=     2264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37259 E=    -119.736668012932     steps=   95 RMS= 0.66340E-02 Markov E=    -120.979985894195     t=     2264.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37260 E=    -119.305648729355     steps=   79 RMS= 0.79313E-02 Markov E=    -120.979985894195     t=     2264.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37261 E=    -120.127760822157     steps=   86 RMS= 0.66826E-02 Markov E=    -120.979985894195     t=     2264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37262 E=    -119.757035484817     steps=   98 RMS= 0.57780E-02 Markov E=    -120.979985894195     t=     2264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37263 E=    -119.216676910387     steps=   90 RMS= 0.65192E-02 Markov E=    -120.979985894195     t=     2264.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37264 E=    -119.607505303249     steps=   63 RMS= 0.76236E-02 Markov E=    -120.979985894195     t=     2264.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37265 E=    -120.321313935308     steps=   99 RMS= 0.70398E-02 Markov E=    -120.979985894195     t=     2264.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37266 E=    -119.842195148766     steps=  140 RMS= 0.61481E-02 Markov E=    -120.979985894195     t=     2264.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37267 E=    -120.850565105951     steps=   99 RMS= 0.66860E-02 Markov E=    -120.979985894195     t=     2264.9
guidesymopt> initial guidesym value for identity orientation=    -20.45535467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86814431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73067592     iterations=    13 aa      1.47884       -0.225772E-01     2.10881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84182758     iterations=    22 aa     0.476121        -1.00403         2.27038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50549166     iterations=    10 aa      2.83683        -1.43934        0.396826    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25720828     iterations=    11 aa     0.220901E-01    -2.42454        0.593461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60134950     iterations=    14 aa      1.13830        0.649331        0.865503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60134950     iterations=     9 aa      1.24890        0.208850        0.260450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43543751     iterations=    10 aa     -1.07024       -0.854485         1.73872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99612387     iterations=    10 aa     0.680251E-01    -2.26391       -0.926176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66966767     iterations=    11 aa    -0.606297E-01     2.48877         1.14773    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25720828     iterations=    19 aa    -0.655521        -2.27267        0.322000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53342845     iterations=     7 aa      1.65168        0.895304        -1.45483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46953272     iterations=     7 aa     -1.09356        0.477934E-01     2.55690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18679228     iterations=     8 aa     -2.55133        0.667141       -0.884103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90297487     iterations=    14 aa    -0.973192E-01     1.28755         1.41955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78385013     iterations=     7 aa     0.905487         2.49494        -1.21252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86814431     iterations=     6 aa      1.18864         2.13437        -1.24991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45189884     iterations=     8 aa     -1.25087       -0.662327       -0.102325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99612387     iterations=    30 aa     0.541669        -2.12383       -0.687948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99612387     iterations=    12 aa     -1.10178       -0.923857         2.51634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84182758     iterations=    12 aa    -0.866397       -0.246187       -0.944466    
guidesymopt> BEST orientation guidesym value     -21.25720828     for aa    -0.6555211687        -2.272673484        0.3219996064     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8505651     RMS=    0.6685964797E-02
guidesymcheck> mean and sd:         0.4535682725        0.4200450544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.2060640933        2.2060640933       -3.5148643031
guidesymcheck> mean and sd:         0.4085963108        0.3362349234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4317485261        2.6031929922       -3.9758210141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37268 E=    -118.972366639063     steps=  106 RMS= 0.69814E-02 Markov E=    -120.850565105951     t=     2265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37269 E=    -119.478119741327     steps=   97 RMS= 0.68351E-02 Markov E=    -120.850565105951     t=     2265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37270 E=    -119.314143816066     steps=  104 RMS= 0.64487E-02 Markov E=    -120.850565105951     t=     2265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37271 E=    -120.850214768257     steps=   98 RMS= 0.65832E-02 Markov E=    -120.850565105951     t=     2265.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37272 E=    -120.890606089141     steps=   61 RMS= 0.68754E-02 Markov E=    -120.850214768257     t=     2265.2
guidesymopt> initial guidesym value for identity orientation=    -20.17783405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70076649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48455601     iterations=    11 aa     0.202495       -0.754336        -2.18059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33605195     iterations=    16 aa      1.54517         1.39740         1.52144    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74099607     iterations=    12 aa      2.23855        0.543624       -0.218926E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65352569     iterations=    11 aa     -1.03718        0.971143         1.95192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40256558     iterations=    11 aa     0.992531         3.05331        0.221146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37640372     iterations=    13 aa    -0.814626        -1.13969         2.09558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60444917     iterations=    11 aa     0.879646        -1.35551         2.29905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63512637     iterations=    12 aa     -1.87877        -2.01561         1.31426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31314228     iterations=    11 aa     -1.69120       -0.943048        0.704081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63512637     iterations=    12 aa     -1.97542        -1.85217         1.27970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60444917     iterations=     9 aa     -1.37634        0.568914        -1.99071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50821085     iterations=     7 aa    -0.127281        -1.71233       -0.137624    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74099607     iterations=    12 aa     0.656596         2.46460        0.985937    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05787644     iterations=    11 aa     -1.05958        0.642965        -2.47171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60483880     iterations=     6 aa    -0.462780E-01    -2.35816        -2.16110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71366733     iterations=     9 aa     -1.85973         1.03332        0.554766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31314228     iterations=    12 aa      1.08606        0.798696         1.09981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71366733     iterations=    11 aa    -0.728273        -1.11130        -2.09339    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05787644     iterations=     7 aa    -0.646844       -0.642999       -0.612924E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60444917     iterations=    11 aa      2.09310       -0.944115        -1.47432    
guidesymopt> BEST orientation guidesym value     -21.05787644     for aa     -1.059577603        0.6429646997        -2.471706244     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8906061     RMS=    0.6875416355E-02
guidesymcheck> mean and sd:         0.4231998372        0.3150485499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8754181111        1.8754181111       -3.6978740814
guidesymcheck> mean and sd:         0.4226381646        0.3185517322 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.7323052505        1.7888278878       -3.4872532658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37273 E=    -120.374824628578     steps=   72 RMS= 0.69816E-02 Markov E=    -120.890606089141     t=     2265.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37274 E=    -120.659955472787     steps=   66 RMS= 0.53039E-02 Markov E=    -120.890606089141     t=     2265.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37275 E=    -120.885932062811     steps=   57 RMS= 0.71144E-02 Markov E=    -120.890606089141     t=     2265.4
guidesymopt> initial guidesym value for identity orientation=    -20.14688122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11540572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49676911     iterations=    13 aa     0.716179         1.72122       -0.925647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07355052     iterations=    28 aa     0.322557        0.717516        0.377973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49676911     iterations=    24 aa     -1.95533       -0.472479        -2.44873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36251191     iterations=     7 aa     -2.05973         1.79369       -0.146601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31105781     iterations=    10 aa      1.86472       -0.626214E-01    0.830014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37101990     iterations=    10 aa     -2.46359       -0.698349        0.382661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07355052     iterations=    24 aa     -1.15526        -2.06076        0.107663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46006939     iterations=    11 aa    -0.699446        -2.36416       -0.410779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44775914     iterations=    13 aa      1.24386        -1.09550        -1.71316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55280318     iterations=    21 aa     -1.43632        0.854247         1.62487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63142602     iterations=     9 aa      1.32635        0.322149        -1.78046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49676911     iterations=    12 aa     -1.16921         1.38423        0.642699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07355052     iterations=     8 aa    -0.286343        0.858162         1.77796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51750084     iterations=    13 aa      1.55539       -0.704679       -0.567728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36251191     iterations=    10 aa     0.369668        0.438145         2.61242    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69676052     iterations=    11 aa    -0.628865        0.789574       -0.226362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32252240     iterations=     8 aa    -0.253569        0.415226        0.468145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38964984     iterations=    13 aa    -0.598270         1.22644        -1.30837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61849519     iterations=     7 aa    -0.418590         1.09975        -2.64182    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11540572     iterations=     9 aa      1.23099         1.85331        0.182517    
guidesymopt> BEST orientation guidesym value     -21.11540572     for aa      1.230985237         1.853312011        0.1825172411     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8859321     RMS=    0.7114363645E-02
guidesymcheck> mean and sd:         0.4188315319        0.3309567252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.9021364221        1.9021364221       -3.4827554634
guidesymcheck> mean and sd:         0.4212422062        0.3446893907 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.1812625595        2.2066446980       -3.6950497458
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37276 E=    -119.575218147789     steps=  138 RMS= 0.71844E-02 Markov E=    -120.885932062811     t=     2265.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37277 E=    -120.439239708102     steps=  104 RMS= 0.72673E-02 Markov E=    -120.885932062811     t=     2265.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37278 E=    -118.712573302729     steps=  101 RMS= 0.78013E-02 Markov E=    -120.885932062811     t=     2265.6
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37279 E=    -120.886231435283     steps=   54 RMS= 0.48244E-02 Markov E=    -120.885932062811     t=     2265.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37280 E=    -120.121451880683     steps=  104 RMS= 0.61479E-02 Markov E=    -120.886231435283     t=     2265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37281 E=    -119.491974598637     steps=  110 RMS= 0.77831E-02 Markov E=    -120.886231435283     t=     2265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37282 E=    -120.891707441609     steps=   63 RMS= 0.45550E-02 Markov E=    -120.886231435283     t=     2265.8
guidesymopt> initial guidesym value for identity orientation=    -20.16997966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09503223    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60911939     iterations=     8 aa     -1.94854       -0.917106        -1.02939    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06279316     iterations=    23 aa    -0.478584        -2.35289        0.401967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48335080     iterations=    13 aa      1.16518        -1.43598        -1.25318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66710939     iterations=     8 aa     0.524889         2.54311         1.02872    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09503223     iterations=    13 aa    -0.509707       -0.773325        0.313086    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09503223     iterations=    23 aa     0.135824        -1.03563         1.62317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48335080     iterations=    24 aa      1.30846         1.27960         1.18855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52492021     iterations=    14 aa     -1.28816       -0.157077        -1.14066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60911939     iterations=    12 aa     0.743356        -1.95821        0.840201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37036281     iterations=     8 aa     0.568239        0.272060         1.18872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06279316     iterations=     9 aa     -1.15881        -2.06284        0.106018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62071506     iterations=     7 aa      1.03072       -0.168348E-01    0.840120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40154853     iterations=    11 aa      1.37852        -2.65457        0.627386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42923506     iterations=    11 aa     -2.77645        -2.01503        0.273621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49583019     iterations=    12 aa      1.92411         1.08327        -1.75494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25836646     iterations=     8 aa      1.59007        -1.27292        -1.01036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40159255     iterations=     9 aa      1.80627        -2.38108       -0.152348E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47437188     iterations=     9 aa     -1.25603       -0.463657        -2.55933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42271670     iterations=     7 aa     0.316788        0.708210        -1.12375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42271670     iterations=    11 aa     -1.37946        -2.11468       -0.658859    
guidesymopt> BEST orientation guidesym value     -21.09503223     for aa    -0.5097067462       -0.7733254588        0.3130863643     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8917074     RMS=    0.4555041160E-02
guidesymcheck> mean and sd:         0.4206346136        0.3367167470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.0983751562        2.0983751562       -3.6997185450
guidesymcheck> mean and sd:         0.4205391173        0.3309110406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9112641877        1.9340200341       -3.4910370103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37283 E=    -121.017170736366     steps=   93 RMS= 0.49966E-02 Markov E=    -120.891707441609     t=     2265.9
guidesymopt> initial guidesym value for identity orientation=    -20.06772605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18658352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24606806     iterations=     9 aa    -0.894818E-01    -1.20392        0.375829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00048863     iterations=     9 aa      2.41770       -0.591682        -1.07043    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18658352     iterations=     8 aa      3.09973       -0.955378         1.22720    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26824131     iterations=    17 aa    -0.986375         2.80852       -0.964094E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33546458     iterations=    15 aa    -0.657284         1.11798        -1.24237    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07438956     iterations=     8 aa     0.312267         1.68594         2.31863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31815361     iterations=    12 aa     -1.79346        0.367825       -0.737462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39742978     iterations=    12 aa    -0.229578        -1.26051        0.680906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39742978     iterations=     9 aa      1.13097         1.51509       -0.911326E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28378334     iterations=     6 aa      1.97612         1.10886        -1.75711    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21936310     iterations=    14 aa     0.595919        0.301098        -2.75527    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00048863     iterations=     9 aa      2.04463        0.963040       -0.416017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25173448     iterations=     8 aa     0.274079       -0.847216        -2.27746    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18658352     iterations=    12 aa     0.759936        0.302002       -0.866442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25173448     iterations=    11 aa    -0.545082        -2.81755         1.03632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70067991     iterations=    21 aa     -1.03229       -0.240861         1.79089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20729439     iterations=    11 aa     0.403458        0.322181         2.20968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33546458     iterations=     6 aa      1.96753        0.371416        0.670056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61897685     iterations=     9 aa    -0.924158        -1.11394        -2.53497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70067991     iterations=    19 aa      2.21797       -0.558038        0.533474    
guidesymopt> BEST orientation guidesym value     -21.18658352     for aa      3.099733142       -0.9553780441         1.227200104     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0171707     RMS=    0.4996644828E-02
guidesymcheck> mean and sd:         0.4058830332        0.4057852751 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6938329748        1.6938329748       -3.2184686224
      26        2.0677338837        2.0677338837       -3.8435152276
guidesymcheck> suggest replacing atom       26 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37284 E=     -120.4478779499 steps=   61 RMS= 0.56826E-02                               t=     2266.0
guidesymcheck> suggest replacing atom       57 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37285 E=     -120.2937771377 steps=   62 RMS= 0.63882E-02                               t=     2266.0
guidesymcheck> mean and sd:         0.4062218814        0.4032610356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9778956267        3.1467359319       -3.6010331184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37286 E=    -119.636533228027     steps=   67 RMS= 0.55458E-02 Markov E=    -121.017170736366     t=     2266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37287 E=    -120.674726595077     steps=  102 RMS= 0.55810E-02 Markov E=    -121.017170736366     t=     2266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37288 E=    -120.228120322085     steps=   89 RMS= 0.65116E-02 Markov E=    -121.017170736366     t=     2266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37289 E=    -121.019094666703     steps=  137 RMS= 0.54115E-02 Markov E=    -121.017170736366     t=     2266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37290 E=    -121.081809208611     steps=   63 RMS= 0.72097E-02 Markov E=    -121.019094666703     t=     2266.3
guidesymopt> initial guidesym value for identity orientation=    -20.19900171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08125280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41685386     iterations=    13 aa     -1.38557        0.104883        0.818489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57536691     iterations=    12 aa      1.01550         1.60197         1.35960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96505110     iterations=    12 aa    -0.669902E-01    0.978269        -1.22746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61943123     iterations=    14 aa     -1.09131         2.05350       -0.636342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96505110     iterations=     7 aa      2.28097       -0.437731        0.690939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96505110     iterations=    11 aa    -0.630594        0.662208        0.543153E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59957205     iterations=    12 aa      1.17920         2.05720         1.62961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21903540     iterations=    16 aa     -1.52309        0.665064         1.97440    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08125280     iterations=     8 aa    -0.245035        0.947375         1.82458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61943123     iterations=    15 aa     0.806847        0.873440         2.38024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35044578     iterations=    12 aa     -2.02006       -0.564532         1.39012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36271141     iterations=    13 aa    -0.541411        0.663009         1.44248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76380766     iterations=    19 aa      1.19878        0.107096        -1.10967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41685386     iterations=     9 aa    -0.310990         1.44011        -1.32542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14511517     iterations=    13 aa     -1.76073       -0.893144E-01     1.54636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63650446     iterations=    12 aa    -0.924037       -0.290263       -0.950294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63650446     iterations=     9 aa     0.322405        -1.06131         1.91737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37684292     iterations=     8 aa      1.24155         1.26529        -1.23875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32505260     iterations=    30 aa    -0.208136         2.29598        0.303214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29817348     iterations=    10 aa      1.35009        -1.84719        -1.10493    
guidesymopt> BEST orientation guidesym value     -21.08125280     for aa    -0.2450348114        0.9473745972         1.824575940     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0818092     RMS=    0.7209726395E-02
guidesymcheck> mean and sd:         0.4733809013        0.4666154345 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.9544695233        1.9544695233       -3.2469569860
      32        2.0728345331        2.0728345331       -3.6144521385
guidesymcheck> suggest replacing atom       32 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37291 E=     -119.7226714428 steps=   89 RMS= 0.59615E-02                               t=     2266.3
guidesymcheck> suggest replacing atom       57 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37292 E=     -120.2358449786 steps=   64 RMS= 0.75678E-02                               t=     2266.4
guidesymcheck> mean and sd:         0.4597391550        0.4027935360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6899380219        3.0232692353       -3.6232260633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37293 E=    -119.613246154286     steps=  142 RMS= 0.60946E-02 Markov E=    -121.081809208611     t=     2266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37294 E=    -120.371006801312     steps=  140 RMS= 0.75728E-02 Markov E=    -121.081809208611     t=     2266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37295 E=    -121.081530842365     steps=   61 RMS= 0.68847E-02 Markov E=    -121.081809208611     t=     2266.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37296 E=    -121.154088285003     steps=   96 RMS= 0.77303E-02 Markov E=    -121.081530842365     t=     2266.6
guidesymopt> initial guidesym value for identity orientation=    -20.18169282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72656247    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31630548     iterations=    11 aa     0.559859         1.39426         1.11403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38823556     iterations=     9 aa    -0.519169         1.79668        -2.06319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26470457     iterations=    15 aa      2.82437        -1.54322        0.928721E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52721197     iterations=     6 aa     0.383499       -0.849643        -1.03055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59875810     iterations=     9 aa     0.347087        -1.21878         2.94791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38823556     iterations=    10 aa     0.299632        -2.25278        -1.99350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26470457     iterations=     8 aa     0.972084E-01    0.455452E-02   -0.176499    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83760053     iterations=    20 aa     -1.06803       -0.298739         2.07256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36431293     iterations=    12 aa     -2.18305        -1.32166        0.626366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29110247     iterations=     8 aa      1.75475       -0.510321        0.415191    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83760053     iterations=    13 aa      1.00871        0.904975        -2.80174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22853803     iterations=     9 aa    -0.849704         2.16797       -0.112904    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20081718     iterations=     7 aa    -0.544744         2.24175        0.481870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52721197     iterations=     6 aa    -0.400847         2.36811       -0.827255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54661253     iterations=    17 aa     0.817845        -1.07683        0.642056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54661253     iterations=    22 aa    -0.719978        -1.26058        -1.32237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55754361     iterations=    10 aa    -0.414269E-01   -0.892279         1.64396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22853803     iterations=    13 aa     0.392366       -0.715258        0.297562E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10113321     iterations=     7 aa     0.961897       -0.302705        -2.14151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21693560     iterations=     8 aa    -0.229425        0.617024E-01   -0.531209    
guidesymopt> BEST orientation guidesym value     -21.10113321     for aa     0.9618966485       -0.3027046133        -2.141513936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1540883     RMS=    0.7730347976E-02
guidesymcheck> mean and sd:         0.4751321425        0.4789387364 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        2.0560450154        2.0560450154       -3.2885538401
      32        2.1763523624        2.1763523624       -3.6290730208
guidesymcheck> suggest replacing atom       32 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37297 E=     -119.6658767503 steps=   94 RMS= 0.68925E-02                               t=     2266.7
guidesymcheck> suggest replacing atom       57 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37298 E=     -120.2367435105 steps=   80 RMS= 0.74766E-02                               t=     2266.8
guidesymcheck> mean and sd:         0.4296621898        0.3693903987 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37299 E=    -119.614905502501     steps=   70 RMS= 0.55238E-02 Markov E=    -121.154088285003     t=     2266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37300 E=    -120.036750687165     steps=   89 RMS= 0.61876E-02 Markov E=    -121.154088285003     t=     2266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37301 E=    -120.245099470515     steps=   92 RMS= 0.77484E-02 Markov E=    -121.154088285003     t=     2266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37302 E=    -119.611578875899     steps=   88 RMS= 0.71920E-02 Markov E=    -121.154088285003     t=     2266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37303 E=    -120.967965957154     steps=   94 RMS= 0.63958E-02 Markov E=    -121.154088285003     t=     2267.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37304 E=    -118.720245153007     steps=  104 RMS= 0.73848E-02 Markov E=    -121.154088285003     t=     2267.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37305 E=    -120.233163838268     steps=   87 RMS= 0.64226E-02 Markov E=    -121.154088285003     t=     2267.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37306 E=    -121.153992251162     steps=   47 RMS= 0.71144E-02 Markov E=    -121.154088285003     t=     2267.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37307 E=    -119.484779887874     steps=   98 RMS= 0.58957E-02 Markov E=    -121.153992251162     t=     2267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37308 E=    -121.154641572501     steps=   77 RMS= 0.74913E-02 Markov E=    -121.153992251162     t=     2267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37309 E=    -120.096937563466     steps=   65 RMS= 0.50778E-02 Markov E=    -121.154641572501     t=     2267.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37310 E=    -120.916147601961     steps=   61 RMS= 0.77788E-02 Markov E=    -121.154641572501     t=     2267.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37311 E=    -120.246364965090     steps=  126 RMS= 0.74770E-02 Markov E=    -121.154641572501     t=     2267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37312 E=    -118.978527465221     steps=  106 RMS= 0.61287E-02 Markov E=    -121.154641572501     t=     2267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37313 E=    -120.739759511430     steps=   65 RMS= 0.65335E-02 Markov E=    -121.154641572501     t=     2267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37314 E=    -119.956556754847     steps=  127 RMS= 0.74089E-02 Markov E=    -121.154641572501     t=     2267.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37315 E=    -120.571365830686     steps=   77 RMS= 0.69021E-02 Markov E=    -121.154641572501     t=     2267.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37316 E=    -121.154671836278     steps=   56 RMS= 0.49920E-02 Markov E=    -121.154641572501     t=     2267.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37317 E=    -120.563150442732     steps=   65 RMS= 0.60982E-02 Markov E=    -121.154671836278     t=     2267.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37318 E=    -121.154149560781     steps=   66 RMS= 0.61542E-02 Markov E=    -121.154671836278     t=     2267.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37319 E=    -121.153474766234     steps=   55 RMS= 0.77316E-02 Markov E=    -121.154149560781     t=     2267.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37320 E=    -119.691884922933     steps=  102 RMS= 0.74086E-02 Markov E=    -121.153474766234     t=     2267.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37321 E=    -120.603488216067     steps=   68 RMS= 0.51363E-02 Markov E=    -121.153474766234     t=     2267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37322 E=    -120.865202511283     steps=   58 RMS= 0.76205E-02 Markov E=    -121.153474766234     t=     2267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37323 E=    -120.632893949820     steps=   98 RMS= 0.65740E-02 Markov E=    -121.153474766234     t=     2267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37324 E=    -120.042945886786     steps=  141 RMS= 0.73528E-02 Markov E=    -121.153474766234     t=     2268.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37325 E=    -120.101269206268     steps=   78 RMS= 0.78508E-02 Markov E=    -121.153474766234     t=     2268.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37326 E=    -119.670490416536     steps=  106 RMS= 0.51266E-02 Markov E=    -121.153474766234     t=     2268.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37327 E=    -120.470983393842     steps=   77 RMS= 0.75993E-02 Markov E=    -121.153474766234     t=     2268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37328 E=    -119.404113501124     steps=   73 RMS= 0.71329E-02 Markov E=    -121.153474766234     t=     2268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37329 E=    -119.860719505991     steps=  103 RMS= 0.78520E-02 Markov E=    -121.153474766234     t=     2268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37330 E=    -120.040124813269     steps=   88 RMS= 0.66691E-02 Markov E=    -121.153474766234     t=     2268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37331 E=    -120.484736735066     steps=   67 RMS= 0.66792E-02 Markov E=    -121.153474766234     t=     2268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37332 E=    -121.154496881079     steps=   92 RMS= 0.75561E-02 Markov E=    -121.153474766234     t=     2268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37333 E=    -120.520653722322     steps=   94 RMS= 0.59459E-02 Markov E=    -121.154496881079     t=     2268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37334 E=    -119.513419642822     steps=  169 RMS= 0.74923E-02 Markov E=    -121.154496881079     t=     2268.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37335 E=    -119.178919386654     steps=   81 RMS= 0.70201E-02 Markov E=    -121.154496881079     t=     2268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37336 E=    -120.864510891084     steps=   53 RMS= 0.74634E-02 Markov E=    -121.154496881079     t=     2268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37337 E=    -121.126671860770     steps=   63 RMS= 0.46338E-02 Markov E=    -121.154496881079     t=     2268.7
guidesymopt> initial guidesym value for identity orientation=    -20.29603245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61733087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27215898     iterations=     7 aa      1.27391        0.241528         2.81038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55338673     iterations=    12 aa     -2.28112        0.167830E-01    0.673596    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94504046     iterations=    13 aa    -0.877170        0.304954        0.866604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45491968     iterations=    16 aa     -1.25810        -1.97072        -1.41835    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94504046     iterations=    11 aa     0.289468        -2.32013       -0.677751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74450885     iterations=    10 aa      2.31667        -1.19687        -1.25043    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94504046     iterations=    11 aa    -0.938352        -1.08762         2.97233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50204500     iterations=     7 aa     0.894105        -2.24578        0.273327    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11872209     iterations=     9 aa     -2.36594       -0.561134       -0.597507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40997582     iterations=    12 aa    -0.159296E-01    0.434252       -0.832174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49831722     iterations=     8 aa     0.401709        -2.20526        -1.98438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32640066     iterations=     8 aa      1.80404       -0.382513        0.512491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31206965     iterations=    16 aa      1.82391         2.48189        0.217018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91440977     iterations=     9 aa      1.01679        0.464023       -0.513646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49831722     iterations=    12 aa    -0.485841         1.86104        -2.12181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50204500     iterations=     9 aa     -1.73253        -1.86437       -0.733022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94504046     iterations=     8 aa     0.746343        -2.16184       -0.466849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74450885     iterations=    10 aa    -0.937623       -0.253195        -1.01281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23674509     iterations=     6 aa    -0.135181         1.72567        0.900192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74450885     iterations=    11 aa     0.889878        -1.00120         2.67297    
guidesymopt> BEST orientation guidesym value     -21.11872209     for aa     -2.365941877       -0.5611340380       -0.5975066418     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1266719     RMS=    0.4633820256E-02
guidesymcheck> mean and sd:         0.4321312523        0.3575853445 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4555052152        0.4118564099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7878886536        2.5651760642       -3.6305385460
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37338 E=    -119.268437335507     steps=   80 RMS= 0.75786E-02 Markov E=    -121.126671860770     t=     2268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37339 E=    -120.878251225773     steps=  117 RMS= 0.58475E-02 Markov E=    -121.126671860770     t=     2268.8
guidesymopt> initial guidesym value for identity orientation=    -20.13853110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29942434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32783906     iterations=     6 aa     0.226605       -0.227010        -3.03497    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29942434     iterations=    10 aa    -0.714234        0.937163         2.56210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40648866     iterations=    13 aa    -0.998723        -1.29165         1.37792    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29942434     iterations=     8 aa     0.947158        0.960212E-02    -1.52640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17470815     iterations=     9 aa     -1.67982         2.22136       -0.260587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37304169     iterations=    19 aa      1.76231        -1.00112        -1.92902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40118019     iterations=     7 aa     0.938085E-02     1.56369        -2.14852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74171341     iterations=    10 aa    -0.394169        0.802135       -0.489398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40057719     iterations=     8 aa     0.123984        0.465267        -1.27241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52344204     iterations=     9 aa     0.960309       -0.944009        0.839811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53862949     iterations=    16 aa     -2.09528        -1.93427         1.10228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47494489     iterations=    11 aa     0.460056E-01     2.74809         1.06056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53901125     iterations=     8 aa     0.666288       -0.872699       -0.106903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47494489     iterations=    13 aa      1.94995        -1.68734       -0.846411    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53862949     iterations=    19 aa     0.696603        0.986257         3.08887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32369748     iterations=    10 aa    -0.358461        0.431183         2.32238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74171341     iterations=    10 aa    -0.855141        0.331849        0.897938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17470815     iterations=     8 aa     0.402553        0.189626         1.71886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52344204     iterations=    10 aa      1.05793       -0.864892        0.993418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47494489     iterations=    11 aa      1.92339        -1.72964       -0.860185    
guidesymopt> BEST orientation guidesym value     -21.29942434     for aa    -0.8377266029        0.9095392012         2.721709175     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8782512     RMS=    0.5847519048E-02
guidesymcheck> mean and sd:         0.4099981155        0.3798938271 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4028162465        0.3576780784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4847573768        1.8839984156       -3.5202753537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37340 E=    -120.877530446547     steps=  100 RMS= 0.73239E-02 Markov E=    -120.878251225773     t=     2268.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37341 E=    -120.268548453075     steps=   94 RMS= 0.66783E-02 Markov E=    -120.877530446547     t=     2269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37342 E=    -120.877887057823     steps=   59 RMS= 0.71720E-02 Markov E=    -120.877530446547     t=     2269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37343 E=    -119.751374965463     steps=  110 RMS= 0.65103E-02 Markov E=    -120.877887057823     t=     2269.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37344 E=    -120.860890075893     steps=   63 RMS= 0.68228E-02 Markov E=    -120.877887057823     t=     2269.1
guidesymopt> initial guidesym value for identity orientation=    -20.08749484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25811789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36479231     iterations=    12 aa     0.193953         1.27910        -1.40270    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25811789     iterations=    14 aa     -2.24073       -0.709333       -0.526057    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25811789     iterations=    11 aa     -1.68885        -1.55095       -0.839618E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19671170     iterations=     8 aa     0.298524       -0.237101       -0.493622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68828871     iterations=     9 aa      2.29157       -0.455285        0.725482    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25811789     iterations=    21 aa      1.00287       -0.387381        -2.20728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21313924     iterations=    10 aa    -0.179327       -0.569395        0.572015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35115570     iterations=    16 aa      1.16972        -2.42748        0.180822E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34641260     iterations=     9 aa      1.61925       -0.550914       -0.589037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50648571     iterations=    10 aa     0.765896        0.145504         1.56099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68828871     iterations=    12 aa     -1.02909        0.130749E-01     1.60368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63831571     iterations=    13 aa      2.18023       -0.117510E-01   -0.498844    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25811789     iterations=    13 aa     0.656723        0.543465       -0.248882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19671170     iterations=     5 aa    -0.734612         2.77824       -0.426659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21313924     iterations=     6 aa     0.373320       -0.630019         2.19008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38736408     iterations=    12 aa     -1.23528       -0.377650         1.03891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50648571     iterations=    18 aa     0.486743         2.65785       -0.886806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11611916     iterations=     7 aa    -0.204745       -0.177736        0.822375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71760151     iterations=    12 aa      2.29561       -0.718530        -1.08119    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25811789     iterations=    10 aa     0.888451E-01    0.905117         1.21459    
guidesymopt> BEST orientation guidesym value     -21.25811789     for aa      1.002872553       -0.3873808837        -2.207283378     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8608901     RMS=    0.6822755936E-02
guidesymcheck> mean and sd:         0.4303892239        0.4317460102 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.8184097171        1.8184097171       -3.1990057752
      32        1.8407004197        1.8407004197       -3.6093318582
guidesymcheck> suggest replacing atom       32 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37345 E=     -120.2323706476 steps=   61 RMS= 0.71557E-02                               t=     2269.2
guidesymcheck> suggest replacing atom       57 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37346 E=     -119.8681478760 steps=  146 RMS= 0.77100E-02                               t=     2269.3
guidesymcheck> mean and sd:         0.4100534337        0.3884292532 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.5938088180        3.0506233487       -2.9768561902
      60        1.7974306621        2.2461177249       -3.1791380610
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37347 E=     -119.6231466628 steps=   69 RMS= 0.69443E-02                               t=     2269.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37348 E=     -119.7004879885 steps=   98 RMS= 0.78760E-02                               t=     2269.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37349 E=    -120.151968728294     steps=   71 RMS= 0.56276E-02 Markov E=    -120.860890075893     t=     2269.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37350 E=    -121.165737465949     steps=   66 RMS= 0.38703E-02 Markov E=    -120.860890075893     t=     2269.4
guidesymopt> initial guidesym value for identity orientation=    -20.19093891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85301964    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85301964     iterations=    10 aa     -1.11405        0.326065        -1.79169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52343300     iterations=    18 aa    -0.273737        -1.35415         1.10020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33256168     iterations=     8 aa     0.174045         1.18138        0.187146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53633627     iterations=    10 aa      1.31379        -1.84950       -0.261432E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42172078     iterations=    19 aa     0.734423         1.37477         2.83952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20366897     iterations=    15 aa     0.145570        0.480877       -0.211187E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44989043     iterations=    13 aa     -1.72615       -0.679108        -1.97806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53633627     iterations=     9 aa      1.23305        -1.90533       -0.719126E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53633627     iterations=    11 aa      2.44663       -0.870675E-01    0.889677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34224557     iterations=    11 aa    -0.892208         1.72471        0.201832    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96547832     iterations=    14 aa     -2.07014         1.94313        -1.27028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57972017     iterations=    10 aa     -1.79935        -2.34642         1.14171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50643412     iterations=    10 aa     -1.58231        -1.05470         2.26783    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96547832     iterations=    10 aa     0.943897       -0.728945        -2.63970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52343300     iterations=    16 aa    -0.280702         2.05972         1.31306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72470164     iterations=    13 aa    -0.234416        -1.11157         1.69967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53633627     iterations=    15 aa    -0.959691        0.124195         1.48749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65806274     iterations=     8 aa     0.753674         2.45498        0.912504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36157761     iterations=    11 aa     -1.38579        0.664852       -0.990636    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96547832     iterations=    11 aa    -0.561171E-01    -2.42970        0.756546    
guidesymopt> BEST orientation guidesym value     -20.96547832     for aa    -0.5611714130E-01    -2.429701686        0.7565459358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1657375     RMS=    0.3870328675E-02
guidesymcheck> mean and sd:         0.4614715819        0.4026217121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7448707466        1.7448707466       -3.7554436810
guidesymcheck> mean and sd:         0.4539802155        0.3933228176 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7670363237        2.9389950016       -3.1398433261
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37351 E=    -119.748137661473     steps=   79 RMS= 0.61427E-02 Markov E=    -121.165737465949     t=     2269.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37352 E=    -121.152823841869     steps=  110 RMS= 0.75300E-02 Markov E=    -121.165737465949     t=     2269.6
guidesymopt> initial guidesym value for identity orientation=    -20.17115702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65158515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58742207     iterations=    12 aa     0.397066       -0.649737       -0.592342    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95631195     iterations=    17 aa     -2.10569         1.78519        -1.25097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08672162     iterations=    16 aa     -2.93704        0.986254        0.534570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14444389     iterations=    11 aa      1.10298        -1.47527        -2.03654    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44061652     iterations=    11 aa     0.125146         2.40467        -1.13498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65158515     iterations=    10 aa      2.31463        0.328150       -0.115529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54559579     iterations=     7 aa    -0.535591        0.717306        0.551659E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28090818     iterations=     6 aa      2.40417         1.73919        0.231905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54401985     iterations=     7 aa      1.95156        0.216978E-02   -0.977439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54559579     iterations=    12 aa    -0.991866        0.127640         1.53880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79419782     iterations=    11 aa     -1.02564        0.401150        -1.40819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28340650     iterations=     9 aa     0.385326         1.25084        -2.43926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41848317     iterations=    16 aa     -1.43010        0.491971       -0.666836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49592940     iterations=    15 aa      1.00490       -0.674974        0.378960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65158515     iterations=    12 aa    -0.639038        0.765670        -2.11578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25931163     iterations=     8 aa     0.269686        -1.20074        0.863244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54559579     iterations=     8 aa     0.551338        0.957060        -2.08533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58742207     iterations=    13 aa     -2.51707       -0.499219        0.795241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37444099     iterations=    11 aa      1.54564       -0.105592         2.14392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54401985     iterations=    15 aa    -0.428641        -1.29755        0.914850    
guidesymopt> BEST orientation guidesym value     -20.95631195     for aa     -2.105691414         1.785194629        -1.250971384     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1528238     RMS=    0.7530003250E-02
guidesymcheck> mean and sd:         0.4431737602        0.3669935942 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4522570123        0.4000518663 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8056244802        3.2312528394       -3.6959794467
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37353 E=    -120.179079419125     steps=   83 RMS= 0.54484E-02 Markov E=    -121.152823841869     t=     2269.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37354 E=    -120.814698089820     steps=   82 RMS= 0.46986E-02 Markov E=    -121.152823841869     t=     2269.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37355 E=    -121.161440119061     steps=  109 RMS= 0.73793E-02 Markov E=    -121.152823841869     t=     2269.8
guidesymopt> initial guidesym value for identity orientation=    -20.13378642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73583205    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90248944     iterations=    12 aa     0.976027       -0.600598E-01    -1.43050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59467871     iterations=    11 aa     0.433076       -0.671152       -0.516221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73583205     iterations=    16 aa    -0.219478       -0.826272         1.26940    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90248944     iterations=    13 aa    -0.206028         1.04574         1.94754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28408563     iterations=     7 aa     -1.17641       -0.552070        -2.91201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59467871     iterations=    20 aa     0.175635       -0.824010        -1.20084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73321474     iterations=     9 aa     0.612643         2.24033        0.982119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61226348     iterations=     6 aa      1.77754        -1.39886        0.316483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41829729     iterations=    14 aa     0.971176        -1.76115        -1.68837    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90248944     iterations=    14 aa    -0.732400        -2.19879        0.567372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87524167     iterations=    14 aa      2.21575        0.279154       -0.671588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31765602     iterations=    11 aa    -0.655243        0.267927E-01     2.41705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54832983     iterations=    22 aa      1.97193       -0.695896        -1.40135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49206101     iterations=    25 aa      1.48830        -1.25999        0.374694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31765602     iterations=    19 aa     0.389353        -2.61348       -0.950248E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39195845     iterations=    10 aa     -2.08373        -1.17424         1.58415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31765602     iterations=    12 aa     0.160370        0.508194        -1.16187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27017274     iterations=    13 aa     0.281046       -0.296380       -0.624632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36947357     iterations=    11 aa      2.00096        -1.38804         1.51569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12912547     iterations=    12 aa     -2.50606         1.65934        0.507260    
guidesymopt> BEST orientation guidesym value     -20.90248944     for aa     0.9760271059       -0.6005979521E-01    -1.430503879     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1614401     RMS=    0.7379286686E-02
guidesymcheck> mean and sd:         0.4697263657        0.4118227329 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.8591759681        1.8591759681       -3.7578253245
      55        1.9642351473        1.9642351473       -3.6974721334
guidesymcheck> suggest replacing atom       55 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37356 E=     -119.6303051247 steps=   57 RMS= 0.56574E-02                               t=     2269.8
guidesymcheck> suggest replacing atom       16 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37357 E=     -120.1226237808 steps=   70 RMS= 0.72162E-02                               t=     2269.9
guidesymcheck> mean and sd:         0.4727500006        0.3971868719 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9797138717        3.3915531546       -3.7419546689
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37358 E=    -119.882209325174     steps=  103 RMS= 0.73247E-02 Markov E=    -121.161440119061     t=     2269.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37359 E=    -119.884183283445     steps=   91 RMS= 0.63878E-02 Markov E=    -121.161440119061     t=     2270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37360 E=    -120.404201019447     steps=  106 RMS= 0.74488E-02 Markov E=    -121.161440119061     t=     2270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37361 E=    -121.158339656021     steps=   80 RMS= 0.76481E-02 Markov E=    -121.161440119061     t=     2270.1
guidesymopt> initial guidesym value for identity orientation=    -20.10466210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58926560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31343312     iterations=    11 aa    -0.373383        -2.58934       -0.300055    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93489592     iterations=    18 aa      2.04297        -2.02470         1.49471    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26846930     iterations=    11 aa     -2.94960         1.11923       -0.576348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31094495     iterations=    10 aa      1.60706         1.16374         1.21046    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93827252     iterations=    14 aa     -1.62772        -1.56666        0.653980E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31343312     iterations=     9 aa    -0.708339        -2.54139       -0.388573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37817626     iterations=    11 aa      2.89666        0.197543        0.576278E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93827252     iterations=    11 aa     0.994613       -0.352477        -1.93121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43782029     iterations=     9 aa      1.28051        -1.32524        -1.29804    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93489592     iterations=    12 aa     -2.00113         1.73819        -1.36466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67707342     iterations=    14 aa     0.975580E-01   -0.824133        -1.38903    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93827252     iterations=     7 aa     -1.41456        -1.77085        0.204226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67707342     iterations=    14 aa     0.855151        0.481356         2.31635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31016018     iterations=    10 aa    -0.291505E-01    -1.22192        0.251110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58974968     iterations=    11 aa    -0.432903         1.34302       -0.575461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56405546     iterations=    14 aa     0.546874        0.972174        -2.02623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44210870     iterations=    15 aa      1.45377         1.05694        0.381361E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93489592     iterations=    20 aa     -1.04323        -1.95309        0.448925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44115020     iterations=    11 aa     0.188010        -1.18126       -0.109579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16496683     iterations=    11 aa    -0.480140        -1.57119        0.841689    
guidesymopt> BEST orientation guidesym value     -20.93827252     for aa     0.9946128902       -0.3524769954        -1.931205850     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1583397     RMS=    0.7648121209E-02
guidesymcheck> mean and sd:         0.4439557260        0.3829758212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0656399557        2.0656399557       -3.6869408657
guidesymcheck> mean and sd:         0.4423767460        0.3523399317 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9435469575        2.6392965032       -3.9089807989
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37362 E=    -120.570482553394     steps=   82 RMS= 0.70078E-02 Markov E=    -121.158339656021     t=     2270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37363 E=    -119.592335995186     steps=   76 RMS= 0.77388E-02 Markov E=    -121.158339656021     t=     2270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37364 E=    -120.811687157274     steps=   78 RMS= 0.69858E-02 Markov E=    -121.158339656021     t=     2270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37365 E=    -120.795357347652     steps=  143 RMS= 0.40621E-02 Markov E=    -121.158339656021     t=     2270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37366 E=    -121.159565393712     steps=   62 RMS= 0.68484E-02 Markov E=    -121.158339656021     t=     2270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37367 E=    -119.503910206066     steps=  118 RMS= 0.79428E-02 Markov E=    -121.159565393712     t=     2270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37368 E=    -121.095520479311     steps=   63 RMS= 0.58103E-02 Markov E=    -121.159565393712     t=     2270.5
guidesymopt> initial guidesym value for identity orientation=    -20.06951318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85661983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57206363     iterations=     6 aa     0.235824        -1.80961       -0.764809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33835650     iterations=    13 aa     0.674614        -1.03270        0.603426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68839453     iterations=     8 aa    -0.379660        0.825149       -0.292310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28267947     iterations=    12 aa     -1.70628       -0.932122         1.05690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34359304     iterations=    11 aa     0.425489E-01    0.291811        -2.83295    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93797811     iterations=    15 aa     -1.88433        -1.23786       -0.127009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93797811     iterations=    21 aa    -0.926927E-01     3.45114        -1.28793    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96217244     iterations=    13 aa     -1.56664         2.30878        -1.57261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52866401     iterations=     6 aa     0.176827        -2.34531        -2.14246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85661983     iterations=     8 aa     -1.10907        0.221077        -1.67026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93797811     iterations=    22 aa     0.441345        0.794685        0.678888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93797811     iterations=    10 aa     -2.32918        0.986967        -1.07557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34359304     iterations=    13 aa      1.04975        -2.81849       -0.246764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23575169     iterations=     6 aa     -1.46772        -1.88229         1.58000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93797811     iterations=    20 aa     0.896022       -0.962392        -2.75329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34359304     iterations=     8 aa      2.42975         1.77276        0.246870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28267947     iterations=    12 aa     0.669155         1.71858         2.32733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34359304     iterations=    12 aa    -0.201504        0.403891E-01    0.188176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38919737     iterations=    17 aa    -0.837815        -1.83875        0.973624E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33835650     iterations=    10 aa     0.470043        -1.12202        0.286316    
guidesymopt> BEST orientation guidesym value     -20.96217244     for aa     -1.566641390         2.308782110        -1.572613212     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0955205     RMS=    0.5810262722E-02
guidesymcheck> mean and sd:         0.4849581021        0.4807783928 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        3.0521582963        3.0521582963       -3.8992180582
guidesymcheck> mean and sd:         0.4674455617        0.4245280533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.2106976698        2.5615968530       -3.7577237046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37369 E=    -120.307832908275     steps=   76 RMS= 0.47963E-02 Markov E=    -121.095520479311     t=     2270.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37370 E=    -120.581064827361     steps=  115 RMS= 0.61431E-02 Markov E=    -121.095520479311     t=     2270.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37371 E=    -121.204958370495     steps=  155 RMS= 0.67981E-02 Markov E=    -121.095520479311     t=     2270.7
guidesymopt> initial guidesym value for identity orientation=    -19.88531854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01204833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34070437     iterations=     9 aa     0.467420         1.86333       -0.154750    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01204833     iterations=    19 aa     0.862390        -2.44692         1.14304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31025202     iterations=     8 aa      1.03965        -1.33299       -0.495263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46141689     iterations=    12 aa    -0.755635       -0.631974       -0.452309E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27192673     iterations=    14 aa      1.02209        -1.54003        -1.54000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05635663     iterations=     8 aa     -2.73989        0.716146        0.131775E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27192673     iterations=    14 aa     0.716679         1.77379         1.69283    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01204833     iterations=     9 aa    -0.541591         1.05742         2.45102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33758369     iterations=    11 aa    -0.671132       -0.762973        0.733442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34070437     iterations=     7 aa     0.611199        -1.14367         1.07620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10523033     iterations=    13 aa     0.393343       -0.658947         2.43264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57993538     iterations=    10 aa     0.809203         2.46774        -1.06201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05635663     iterations=     9 aa     0.308449        0.132443         1.37027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46141689     iterations=    17 aa    -0.350009E-01    -1.10104         1.52860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92701599     iterations=     5 aa     0.274695E-01   -0.645684        0.705262    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01204833     iterations=    18 aa     0.265310        0.890950         1.07428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46141689     iterations=    19 aa      2.03063        -1.66180        -1.38386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27192673     iterations=     8 aa    -0.969764         1.51337        -1.59837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07512441     iterations=     6 aa     0.443430       -0.456017        -1.40385    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01204833     iterations=     5 aa     0.984565       -0.515556        -2.18434    
guidesymopt> BEST orientation guidesym value     -21.01204833     for aa     0.2653102290        0.8909500651         1.074283906     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2049584     RMS=    0.6798146822E-02
guidesymcheck> mean and sd:         0.4308957047        0.4250488907 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      59        1.8007907940        1.8007907940       -3.7715600147
      57        1.8850089328        1.8850089328       -2.9828472226
      55        1.9906659566        1.9906659566       -3.8789169414
guidesymcheck> suggest replacing atom       55 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37372 E=     -119.9412410942 steps=   74 RMS= 0.71288E-02                               t=     2270.8
guidesymcheck> suggest replacing atom       59 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37373 E=     -119.8780705247 steps=   70 RMS= 0.64603E-02                               t=     2270.8
guidesymcheck> mean and sd:         0.4527532563        0.4374572688 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.7827597809        2.1413560474       -3.7500131420
      59        2.3610535767        4.1618443707       -1.8956163841
guidesymcheck> suggest replacing atom       59 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37374 E=     -119.9660917264 steps=   69 RMS= 0.72825E-02                               t=     2270.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37375 E=     -118.5390828073 steps=   50 RMS= 0.79864E-02                               t=     2270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37376 E=    -118.284199313603     steps=  151 RMS= 0.75974E-02 Markov E=    -121.204958370495     t=     2271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37377 E=    -120.382140715916     steps=   83 RMS= 0.74508E-02 Markov E=    -121.204958370495     t=     2271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37378 E=    -120.152772440928     steps=  129 RMS= 0.79482E-02 Markov E=    -121.204958370495     t=     2271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37379 E=    -121.205816375322     steps=   56 RMS= 0.64744E-02 Markov E=    -121.204958370495     t=     2271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37380 E=    -118.963656955244     steps=  125 RMS= 0.58278E-02 Markov E=    -121.205816375322     t=     2271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37381 E=    -120.122680154054     steps=   95 RMS= 0.67466E-02 Markov E=    -121.205816375322     t=     2271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37382 E=    -119.846607963147     steps=  120 RMS= 0.67686E-02 Markov E=    -121.205816375322     t=     2271.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37383 E=    -121.205689666919     steps=   58 RMS= 0.74566E-02 Markov E=    -121.205816375322     t=     2271.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37384 E=    -120.263627350163     steps=   81 RMS= 0.77896E-02 Markov E=    -121.205689666919     t=     2271.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37385 E=    -121.206115038425     steps=   60 RMS= 0.61727E-02 Markov E=    -121.205689666919     t=     2271.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37386 E=    -120.578938467915     steps=  124 RMS= 0.61253E-02 Markov E=    -121.206115038425     t=     2271.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37387 E=    -120.642254166883     steps=   96 RMS= 0.68738E-02 Markov E=    -121.206115038425     t=     2271.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37388 E=    -119.830196778785     steps=   87 RMS= 0.69958E-02 Markov E=    -121.206115038425     t=     2271.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37389 E=    -120.576806099952     steps=  122 RMS= 0.79128E-02 Markov E=    -121.206115038425     t=     2271.7
guidesymopt> initial guidesym value for identity orientation=    -19.86760130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29292919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20653208     iterations=    10 aa     0.404139        0.150980        -1.14623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20653208     iterations=    12 aa    -0.699110        -2.66444        0.208660    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29856127     iterations=     9 aa     -1.10683       -0.981849        -2.36953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26854143     iterations=    21 aa     0.696835        -1.44960        0.810787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13751012     iterations=    13 aa     0.148083         1.90457        0.572501E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98263939     iterations=    10 aa     -2.01532         1.71638        -1.65815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08703186     iterations=    10 aa     0.163628        -1.65540        0.701862    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01713065     iterations=    11 aa     -1.56074        -1.58155        0.697906E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60878359     iterations=    11 aa     -2.38824       -0.948361         1.04861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06098936     iterations=    12 aa     -2.35523         1.00129       -0.174996    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18202889     iterations=    11 aa     -1.38494        -1.39124        0.759934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97289562     iterations=     7 aa     -2.27832         1.48899        0.602802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60878359     iterations=    14 aa     0.382798       -0.784480       -0.712011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29856127     iterations=    13 aa     0.634297       -0.897509        0.168671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34275275     iterations=    15 aa     0.348336E-01     1.50943        -2.08126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13104987     iterations=     9 aa     0.600354        -1.52882       -0.843219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34275275     iterations=    11 aa      1.61423        -1.10565       -0.304227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02999384     iterations=     6 aa     -1.16689         1.41611        -2.28252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29856127     iterations=     9 aa     0.774607       -0.792670        0.453064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26854143     iterations=    14 aa     0.849812         1.40400       -0.736557    
guidesymopt> BEST orientation guidesym value     -21.01713065     for aa     -1.560742511        -1.581547177        0.6979059673E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5768061     RMS=    0.7912797625E-02
guidesymcheck> mean and sd:         0.4480921304        0.3801956931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4580511907        0.4094206231 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37390 E=    -120.010691504198     steps=   80 RMS= 0.73672E-02 Markov E=    -120.576806099952     t=     2271.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37391 E=    -118.597330065902     steps=   74 RMS= 0.63858E-02 Markov E=    -120.576806099952     t=     2271.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37392 E=    -119.212148379062     steps=  115 RMS= 0.66679E-02 Markov E=    -120.576806099952     t=     2271.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37393 E=    -120.968644416446     steps=   82 RMS= 0.52604E-02 Markov E=    -120.576806099952     t=     2271.9
guidesymopt> initial guidesym value for identity orientation=    -19.95169027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85299974    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85299974     iterations=    11 aa     -1.05504        0.675122        -2.30740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34001026     iterations=     7 aa      1.63955       -0.935555        0.546819    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56951427     iterations=    12 aa     -1.13353        0.121033         1.61590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53617672     iterations=    20 aa     -2.17256       -0.938988         1.09706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42150343     iterations=     8 aa    -0.248086E-01    0.842716       -0.134801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56143974     iterations=    11 aa     0.767020         2.53346        0.852516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28444480     iterations=     7 aa     -2.08434        0.992049         1.56835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53617672     iterations=    14 aa    -0.223653        -1.23440        -2.08395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16040726     iterations=     8 aa     0.597717         1.64088        -1.08197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28444480     iterations=    15 aa     -1.49194       -0.370641        -2.00218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34001026     iterations=     6 aa     -1.15447        0.643300        0.692880    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03908691     iterations=    10 aa     -1.81649       -0.987957       -0.458305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36747632     iterations=    11 aa     -2.25729        0.152660         2.17443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85299974     iterations=    12 aa      1.15965        -1.04719         2.98136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20408382     iterations=    13 aa      2.57298       -0.173197         1.92633    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09158778     iterations=    10 aa    -0.925105        -2.07177        0.389979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56143974     iterations=    19 aa     -1.54182        -3.09920       -0.988575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24316278     iterations=     6 aa    -0.769912        -1.81561        -1.92534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24816076     iterations=    10 aa     -1.66182         1.13174        -1.00659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56951427     iterations=    10 aa    -0.738797        -2.20452       -0.996683    
guidesymopt> BEST orientation guidesym value     -21.09158778     for aa    -0.9251048247        -2.071770779        0.3899792754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9686444     RMS=    0.5260354276E-02
guidesymcheck> mean and sd:         0.4299321487        0.3482984704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5815224261        1.5815224261       -3.7022444680
guidesymcheck> mean and sd:         0.4442799755        0.3832773790 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7676260224        2.3772471908       -3.8814002019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37394 E=    -118.641178300210     steps=  130 RMS= 0.69393E-02 Markov E=    -120.968644416446     t=     2272.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37395 E=    -120.278684655528     steps=   64 RMS= 0.69488E-02 Markov E=    -120.968644416446     t=     2272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37396 E=    -120.427922883390     steps=   77 RMS= 0.70482E-02 Markov E=    -120.968644416446     t=     2272.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37397 E=    -121.028432845312     steps=  185 RMS= 0.78811E-02 Markov E=    -120.968644416446     t=     2272.2
guidesymopt> initial guidesym value for identity orientation=    -19.64537788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66936962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86276765     iterations=    14 aa     0.298683       -0.929855E-01    -2.85882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19164887     iterations=    10 aa     0.399578        -1.35020         1.29774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99149293     iterations=     7 aa     -1.63516        -1.95441        -1.24730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19164887     iterations=    13 aa     0.397584        -1.35032         1.29546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04989736     iterations=    11 aa    -0.756298        -2.19410       -0.466488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36770112     iterations=    13 aa     -1.97251        -1.73834         1.21340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36770112     iterations=     8 aa     0.713953       -0.544814       -0.168119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92763606     iterations=     7 aa    -0.259692       -0.359676        -3.04176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13343491     iterations=     8 aa      1.43320       -0.764485         1.26662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40036664     iterations=    17 aa     0.110632         2.03607         2.14785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89399522     iterations=     6 aa    -0.322094E-01   -0.261238         1.02406    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66936962     iterations=     9 aa     -2.32710        0.282840E-01   -0.715950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54657994     iterations=    11 aa     0.171128        -2.38569        0.675361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44020490     iterations=     8 aa     -1.02371        0.595046        -2.33555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12784358     iterations=    10 aa    -0.937909E-01     1.23630        0.442810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36770112     iterations=    23 aa     -2.23421        0.430540        0.397188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13343491     iterations=    11 aa     0.152419         1.68114       -0.565841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44020490     iterations=    10 aa      2.10142        -1.74620        -1.31646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36770112     iterations=    17 aa     0.584689       -0.698402       -0.581359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36770112     iterations=    10 aa    -0.576169E-01    -1.07613        -1.95672    
guidesymopt> BEST orientation guidesym value     -20.66936962     for aa     -2.327101042        0.2828404503E-01   -0.7159502119     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0284328     RMS=    0.7881083788E-02
guidesymcheck> mean and sd:         0.4517092450        0.3706565914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.1548045366        2.1548045366       -3.4745281218
guidesymcheck> mean and sd:         0.4661492239        0.3844812879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7858413178        2.1740412042       -3.8948775059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37398 E=    -120.733578722918     steps=   67 RMS= 0.69339E-02 Markov E=    -121.028432845312     t=     2272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37399 E=    -120.788706644675     steps=   54 RMS= 0.77603E-02 Markov E=    -121.028432845312     t=     2272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37400 E=    -120.228149083206     steps=   62 RMS= 0.57940E-02 Markov E=    -121.028432845312     t=     2272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37401 E=    -121.021869835072     steps=   58 RMS= 0.57448E-02 Markov E=    -121.028432845312     t=     2272.4
guidesymopt> initial guidesym value for identity orientation=    -19.65302801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62493833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07270657     iterations=     8 aa     0.575420        -1.51412         1.98423    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62493833     iterations=    22 aa     0.726943        0.580871        0.404570E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04225185     iterations=     8 aa     0.277510        -1.68563       -0.704554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44596030     iterations=    15 aa     -1.41838        0.984298        -1.02939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05727661     iterations=    11 aa    -0.987067        -1.06053        0.431115    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62493833     iterations=    13 aa     -1.85637        -1.20372       -0.855100E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43006395     iterations=    23 aa    -0.832551        0.553065       -0.191794E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44596030     iterations=    16 aa      1.50704        0.198434        0.942246E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27924079     iterations=    10 aa    -0.653495        0.472752        0.312575E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19635054     iterations=     8 aa     0.192269         1.86321        0.559763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19635054     iterations=     9 aa      2.14914       -0.140623        -1.49070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44596030     iterations=    12 aa      1.36273       -0.849094       -0.994880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44131414     iterations=     8 aa     -2.30519        0.655850E-01    -1.13304    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62493833     iterations=     9 aa     0.211033        0.985099         1.30429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87021720     iterations=    12 aa    -0.321812        0.254683         2.97471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44596030     iterations=     8 aa      1.51566       -0.189697       -0.314014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43066175     iterations=    11 aa    -0.949107        0.752303E-01    -1.49957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44596030     iterations=    10 aa      1.43634        0.548530        0.467224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44596030     iterations=     8 aa      1.45453        0.482144        0.396133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84229114     iterations=     9 aa      2.92454       -0.970253        0.229745    
guidesymopt> BEST orientation guidesym value     -20.62493833     for aa     0.2110332356        0.9850986735         1.304293210     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0218698     RMS=    0.5744765069E-02
guidesymcheck> mean and sd:         0.4693896103        0.3678382789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.9216442296        1.9216442296       -3.8525407473
guidesymcheck> mean and sd:         0.4568295327        0.3407493036 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7583614213        2.3897253875       -3.0491688522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37402 E=    -120.656870256254     steps=   91 RMS= 0.68902E-02 Markov E=    -121.021869835072     t=     2272.4
guidesymopt> initial guidesym value for identity orientation=    -19.50390432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61624743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23374808     iterations=    16 aa      1.36513       -0.792516       -0.852027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35428052     iterations=    15 aa      1.83520        -1.06474        0.563797E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00526963     iterations=    10 aa      1.56954        0.756873       -0.144823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09511857     iterations=     8 aa     0.172336        -1.07524       -0.742024    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90432338     iterations=     9 aa      2.34414        -1.19806        0.503396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03742322     iterations=    18 aa      1.39553       -0.510586        -2.35413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35428052     iterations=     8 aa    -0.804423        0.629919       -0.166116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82351173     iterations=    17 aa      1.04255        0.972880        -1.91713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23447815     iterations=    19 aa    -0.738733         2.39283         1.22981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16389857     iterations=    24 aa     0.968763       -0.178897E-01    0.785186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04173636     iterations=    10 aa     0.235040        -1.46800         1.61762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79684174     iterations=    14 aa     0.830511        0.190455E-01     2.84961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72637052     iterations=    15 aa      2.07692        -1.41800       -0.762792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08106495     iterations=     6 aa     0.567904         1.30679       -0.274360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94721280     iterations=     9 aa    -0.426651       -0.490646        0.500863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08106495     iterations=     5 aa     -1.80974        0.688983         2.23841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08620140     iterations=    10 aa     -1.65553        0.299818        -2.07052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02534415     iterations=    17 aa      1.77852        0.747062        -1.66997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90759300     iterations=     8 aa      1.11927       -0.452088E-01    0.205239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76196192     iterations=    10 aa      1.27759       -0.537507        0.569930    
guidesymopt> BEST orientation guidesym value     -20.61624743     for aa    -0.5239477229         1.115697237         2.399946648     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6568703     RMS=    0.6890181831E-02
guidesymcheck> mean and sd:         0.4538500835        0.3361386827 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5493485039        1.5493485039       -3.7749808191
guidesymcheck> mean and sd:         0.4256113020        0.3094115938 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4469287775        2.1435717567       -3.1592152211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37403 E=    -120.463699317823     steps=   92 RMS= 0.74386E-02 Markov E=    -120.656870256254     t=     2272.5
guidesymopt> initial guidesym value for identity orientation=    -19.65037027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71612315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23569182     iterations=     9 aa     0.563680        -1.71068        0.836075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19878315     iterations=     9 aa    -0.204483       -0.623587E-01   -0.198954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89632058     iterations=     9 aa      1.47824       -0.383876         2.46918    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96951388     iterations=    10 aa     0.106172         1.52851        -2.63501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24464566     iterations=    11 aa    -0.497231        -1.44748       -0.490815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89632058     iterations=    10 aa     -1.18093       -0.537665        -1.81541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26629618     iterations=    18 aa      1.56445        0.472126        0.245001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33774460     iterations=    15 aa    -0.738098         2.14953       -0.787751    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71612315     iterations=     6 aa     -1.02649        -2.00576        0.440779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51416989     iterations=    11 aa    -0.191261         1.11264        -1.49276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24464566     iterations=    10 aa     -1.22278        -1.11563        -1.26971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16616482     iterations=    10 aa      1.10349        -2.22323        0.378408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15901396     iterations=    14 aa      1.17334         1.26796        0.433457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96951388     iterations=    14 aa     0.948456        -2.14439        -1.16783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98491500     iterations=    14 aa      1.61593         1.23647         2.04671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16616482     iterations=     9 aa     0.500092        -2.39888        0.157297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23569182     iterations=    12 aa      1.62714        0.398881        -1.72219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18457109     iterations=    16 aa     0.582629        0.632805E-01   -0.284323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93702016     iterations=     9 aa      1.89002       -0.487222       -0.470595    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71612315     iterations=    10 aa    -0.117526         1.07509         1.80789    
guidesymopt> BEST orientation guidesym value     -20.71612315     for aa    -0.1175258081         1.075092959         1.807888292     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4636993     RMS=    0.7438647129E-02
guidesymcheck> mean and sd:         0.4630569229        0.3346655637 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4425563381        0.3306774011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5870385156        2.3555706918       -3.3975521919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37404 E=    -119.205962226070     steps=  187 RMS= 0.66854E-02 Markov E=    -120.463699317823     t=     2272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37405 E=    -120.462306693760     steps=   54 RMS= 0.77288E-02 Markov E=    -120.463699317823     t=     2272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37406 E=    -120.250718690580     steps=   60 RMS= 0.58978E-02 Markov E=    -120.462306693760     t=     2272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37407 E=    -120.463580921802     steps=   55 RMS= 0.51344E-02 Markov E=    -120.462306693760     t=     2272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37408 E=    -119.991831966310     steps=  117 RMS= 0.58010E-02 Markov E=    -120.463580921802     t=     2272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37409 E=    -120.734296970298     steps=   94 RMS= 0.77498E-02 Markov E=    -120.463580921802     t=     2272.9
guidesymopt> initial guidesym value for identity orientation=    -19.90497179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71822935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16757821     iterations=     8 aa     0.521120        0.899928        -1.40350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46951299     iterations=    12 aa     0.614796E-01     2.42750        0.792144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36334964     iterations=    12 aa    -0.983728         1.01183         1.78252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36334212     iterations=    10 aa     -1.17227       -0.669952       -0.932779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46158453     iterations=     8 aa      1.22830        0.550037E-01    -1.73861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37604646     iterations=    10 aa      1.35813         1.31503        -1.31761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36334964     iterations=    12 aa     0.408775         1.12572       -0.145266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11204048     iterations=    12 aa     -1.50598        0.107640       -0.957515    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71822935     iterations=     9 aa      1.19898        -2.38214         1.31988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40427762     iterations=    14 aa    -0.742128        0.461925        -2.37363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52432200     iterations=    13 aa      1.44850        0.567900        0.444956    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71822935     iterations=    19 aa     0.965218        0.127825       -0.960773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55948034     iterations=    10 aa     0.681145       -0.647823       -0.379860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52432200     iterations=     9 aa    -0.946013         1.67192        -1.69765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22981342     iterations=    24 aa     -1.04304        0.764914        -1.23656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40427762     iterations=     8 aa    -0.740809        0.471229        -2.39180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46158453     iterations=    13 aa     0.675869        0.819083       -0.250170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52432200     iterations=    21 aa     -1.58965        0.316662       -0.448329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52432200     iterations=    11 aa      1.50538       -0.446730       -0.603381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64496741     iterations=    20 aa    -0.267124        -2.41213        -1.14225    
guidesymopt> BEST orientation guidesym value     -20.71822935     for aa      1.029482333       -0.2568152673        -1.645499473     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7342970     RMS=    0.7749757736E-02
guidesymcheck> mean and sd:         0.4692636931        0.3560598150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8866417944        1.8866417944       -3.8309714191
guidesymcheck> mean and sd:         0.4676515341        0.3494871103 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7726160129        2.4632633976       -3.1642771558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37410 E=    -120.149153792718     steps=   99 RMS= 0.71383E-02 Markov E=    -120.734296970298     t=     2273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37411 E=    -120.782010162576     steps=   84 RMS= 0.73414E-02 Markov E=    -120.734296970298     t=     2273.0
guidesymopt> initial guidesym value for identity orientation=    -19.90756205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59371472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57264390     iterations=    19 aa     -1.19674        -1.23452         1.13905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17077407     iterations=    11 aa    -0.805385         2.65593        0.505966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34376284     iterations=    11 aa    -0.842817        0.518243        0.837623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57264390     iterations=    23 aa     0.629466         1.76785         1.77024    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59903062     iterations=    10 aa     0.513155         2.43267        -1.14823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11110942     iterations=     8 aa    -0.154899         1.48922        -2.36900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28397293     iterations=    14 aa     0.595238         1.57445        -1.62905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21685399     iterations=    11 aa     -2.87413         1.28350        0.404787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55521710     iterations=    16 aa    -0.288287       -0.919429         1.00243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42560841     iterations=     7 aa     -1.04587         1.83968       -0.114579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57264390     iterations=     7 aa     -1.43752       -0.782977        0.685335    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59903062     iterations=    12 aa    -0.900729         2.06020       -0.551114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59371472     iterations=    10 aa     0.670207       -0.501177        0.114219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09859334     iterations=    13 aa    -0.358919        0.258279         1.51144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29347536     iterations=    12 aa     0.792743        -1.30394         1.71976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26557651     iterations=    15 aa    -0.115202E-01    0.751171       -0.197994    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81395616     iterations=    24 aa     0.955908        0.250208E-01    -1.49761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43500451     iterations=    15 aa    -0.933631        0.408822        0.364615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45030938     iterations=     8 aa      1.18886        -1.15041         1.34341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12967166     iterations=    10 aa      2.00256       -0.602091         1.18463    
guidesymopt> BEST orientation guidesym value     -20.81395616     for aa     0.9559082049        0.2502079746E-01    -1.497606776     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7820102     RMS=    0.7341379464E-02
guidesymcheck> mean and sd:         0.4695649559        0.3733711717 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0960638403        2.0960638403       -3.8903584338
guidesymcheck> mean and sd:         0.4881024420        0.3982039995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1660150394        2.7660935397       -3.6272263443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37412 E=    -118.846316053232     steps=  117 RMS= 0.71225E-02 Markov E=    -120.782010162576     t=     2273.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37413 E=    -120.194914610290     steps=  102 RMS= 0.71659E-02 Markov E=    -120.782010162576     t=     2273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37414 E=    -120.138157623728     steps=   80 RMS= 0.74025E-02 Markov E=    -120.782010162576     t=     2273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37415 E=    -119.759127467398     steps=   88 RMS= 0.69618E-02 Markov E=    -120.782010162576     t=     2273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37416 E=    -120.625566553169     steps=   59 RMS= 0.67587E-02 Markov E=    -120.782010162576     t=     2273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37417 E=    -119.626310915761     steps=  121 RMS= 0.71585E-02 Markov E=    -120.782010162576     t=     2273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37418 E=    -119.355309629527     steps=   75 RMS= 0.69898E-02 Markov E=    -120.782010162576     t=     2273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37419 E=    -118.618595254273     steps=  119 RMS= 0.54583E-02 Markov E=    -120.782010162576     t=     2273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37420 E=    -119.641077982516     steps=   84 RMS= 0.62750E-02 Markov E=    -120.782010162576     t=     2273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37421 E=    -120.557545537125     steps=   97 RMS= 0.73829E-02 Markov E=    -120.782010162576     t=     2273.6
guidesymopt> initial guidesym value for identity orientation=    -20.27628348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88328304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37061430     iterations=     9 aa    -0.521950         1.56332        0.984466    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88328304     iterations=    14 aa    -0.710966       -0.464923       -0.509710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39062536     iterations=     7 aa     -1.20109       -0.570524       -0.560725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72915936     iterations=    13 aa      1.38538       -0.685969        -2.24929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36840646     iterations=     8 aa     0.377123        -1.29544        -1.15164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60044147     iterations=    18 aa     0.774327        0.791273        -1.89897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35002973     iterations=    10 aa     0.118094         1.97708       -0.651385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37061430     iterations=     6 aa     0.407177         1.50624        0.722530E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56881577     iterations=    15 aa      1.70146         1.21091       -0.535324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62583814     iterations=     9 aa     -1.82742       -0.288088       -0.366305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62583814     iterations=    14 aa    -0.492668        -1.97229         1.22758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23096191     iterations=     7 aa     0.161554        -1.70557        -1.28060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79872264     iterations=    15 aa     -2.35387         1.11942        -1.12582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55074501     iterations=     8 aa    -0.130967       -0.793880E-01     2.08531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79872264     iterations=    12 aa     -2.34113         1.17216        -1.13945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72915936     iterations=     8 aa     -1.35049         1.12197         2.63527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60560227     iterations=     9 aa      2.00336        0.466404         1.51755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35002973     iterations=    11 aa     -1.99619        0.624591         1.08126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79872264     iterations=    12 aa     0.934757       -0.861467        -2.74125    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88328304     iterations=    18 aa     0.546310       -0.939847         2.30904    
guidesymopt> BEST orientation guidesym value     -20.88328304     for aa     0.5463099390       -0.9398469603         2.309042324     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5575455     RMS=    0.7382917242E-02
guidesymcheck> mean and sd:         0.4820070998        0.3497391044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6036218892        1.6036218892       -3.7650174291
guidesymcheck> mean and sd:         0.5110680178        0.3888834312 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37422 E=    -120.516531598763     steps=   88 RMS= 0.63918E-02 Markov E=    -120.557545537125     t=     2273.7
guidesymopt> initial guidesym value for identity orientation=    -20.18903944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77755979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59701717     iterations=    12 aa    -0.330191         2.39665       -0.683413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40635840     iterations=    12 aa     0.994001        -1.35671        0.751664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53442361     iterations=    11 aa     -1.19174        -2.15879        0.260398    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77755979     iterations=     9 aa      2.26618        -1.59608        -1.18091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63640594     iterations=    10 aa     -1.43528        -1.75002        0.139721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42630506     iterations=    11 aa    -0.112187        -1.63565       -0.502923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59701717     iterations=    14 aa    -0.975174       -0.906947        -3.01630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63640594     iterations=    14 aa     0.382427        -2.44500        0.965740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22812827     iterations=    12 aa    -0.129614       -0.985772E-01    0.844280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09491635     iterations=    11 aa     -2.29453        0.956691       -0.335193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65166125     iterations=     9 aa     -1.44332        0.348151        -2.23053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23003223     iterations=    15 aa    -0.632279       -0.253647E-02    0.557403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20146698     iterations=    10 aa      1.58377         2.10115       -0.536167E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77755979     iterations=    16 aa    -0.735910         2.47061        0.974222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09491635     iterations=    12 aa     0.130952       -0.965934        -2.70297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20854774     iterations=    11 aa     0.776483        -1.16948        -1.08509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63640594     iterations=    15 aa    -0.587368        -2.25493        0.587297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28129621     iterations=     6 aa     0.699030        -1.44113         2.20099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22447160     iterations=    12 aa     0.224225        -1.93197       -0.318319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01552032     iterations=    11 aa     -1.24658        -1.81131         2.34486    
guidesymopt> BEST orientation guidesym value     -20.77755979     for aa      2.460569906       -0.8838807692        -1.025280856     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5165316     RMS=    0.6391800489E-02
guidesymcheck> mean and sd:         0.5091873049        0.3875631945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4906831722        0.3612983124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37423 E=    -119.941112140089     steps=   88 RMS= 0.65330E-02 Markov E=    -120.516531598763     t=     2273.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37424 E=    -119.802429301865     steps=  134 RMS= 0.51782E-02 Markov E=    -120.516531598763     t=     2273.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37425 E=    -120.932970745424     steps=  106 RMS= 0.78931E-02 Markov E=    -120.516531598763     t=     2273.9
guidesymopt> initial guidesym value for identity orientation=    -20.11122280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79602914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74934301     iterations=    10 aa     0.418134       -0.806798       -0.681968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74934301     iterations=    11 aa     -2.17974        -1.54838         1.24205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38597231     iterations=    11 aa    -0.575318         1.87521        -1.11571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16881949     iterations=    14 aa    -0.108358         2.49234         1.73014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48117554     iterations=     9 aa    -0.366308        -2.23381       -0.869963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61317022     iterations=    15 aa     -1.78674         1.68241         1.58019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57567896     iterations=     8 aa      1.86164       -0.663904         1.62481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33477702     iterations=    17 aa     0.436721         2.66190        0.704054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42320662     iterations=    11 aa     -1.27244         1.02278        -1.20521    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79602914     iterations=    13 aa      2.30383        0.423725       -0.547568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57567896     iterations=    12 aa     -1.37618        -1.26370        -1.35849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67576650     iterations=    15 aa     0.974944       -0.174443E-01    -1.49408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26342513     iterations=    18 aa     -1.29086       -0.983995       -0.845576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26342513     iterations=    10 aa     0.679775        -1.55774         1.22166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23242354     iterations=     8 aa     0.787879        -3.01723       -0.142334    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79602914     iterations=     8 aa    -0.373901         2.47968        0.973504    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79602914     iterations=     9 aa      2.41418       -0.584391       -0.930786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35624178     iterations=     8 aa     -2.54923        -1.59109        -1.17133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24920371     iterations=    25 aa      2.61550         1.27563       -0.174252    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30444273     iterations=     6 aa     0.294297       -0.243813        -2.53347    
guidesymopt> BEST orientation guidesym value     -20.79602914     for aa    -0.9640299066        0.5395928387        -2.260898041     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9329707     RMS=    0.7893058480E-02
guidesymcheck> mean and sd:         0.4640655595        0.3275800041 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5094556846        0.3930769991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7407837928        1.8535687978       -3.5853658222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37426 E=    -120.955914774579     steps=  101 RMS= 0.57241E-02 Markov E=    -120.932970745424     t=     2274.0
guidesymopt> initial guidesym value for identity orientation=    -20.04191810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63809653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21808913     iterations=     8 aa     -1.05282       -0.781717        -1.51962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32282740     iterations=     9 aa      1.42432        0.275877         1.41921    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74490116     iterations=    13 aa     0.102456       -0.975039        -1.40309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67322386     iterations=    16 aa     0.917276        -2.19159         1.14465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41391729     iterations=    15 aa      1.30329        -1.67341        0.499800E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20085600     iterations=    10 aa     -1.78200       -0.351953        -1.48526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10973014     iterations=     8 aa    -0.422633        -2.46625        0.123714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20085600     iterations=    10 aa      2.03651       -0.940290        -2.28387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26497656     iterations=     9 aa     0.144824        -1.38472       -0.615616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64220067     iterations=    11 aa     0.557455        -2.65743         1.30596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42781560     iterations=    14 aa      2.23445       -0.486401        0.529368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25286591     iterations=    10 aa    -0.841267E-01    0.362965         2.44558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24545684     iterations=    11 aa    -0.179597         1.42556       -0.759084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67322386     iterations=    16 aa      1.05001        0.300064        -1.18541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63809653     iterations=    10 aa     0.961574       -0.850821        -2.69807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37471675     iterations=    13 aa     -1.21506         2.52096        0.564000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45845331     iterations=    11 aa    -0.553451        -1.66752         1.83723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45072709     iterations=     8 aa      1.64201        0.832992        -1.85565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64220067     iterations=    20 aa     -1.07550        -2.10250        0.777460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37471675     iterations=     9 aa     0.464092       -0.456776         2.50186    
guidesymopt> BEST orientation guidesym value     -20.74490116     for aa     0.1024556015       -0.9750393403        -1.403085085     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9559148     RMS=    0.5724084555E-02
guidesymcheck> mean and sd:         0.4325803729        0.2892811455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4766356458        0.3805487515 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.6327644965        2.2829464554       -3.3847799704
      20        1.7388333805        2.0114994967       -3.7204854984
guidesymcheck> suggest replacing atom       20 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37427 E=     -119.8750323649 steps=   63 RMS= 0.62194E-02                               t=     2274.1
guidesymcheck> suggest replacing atom       61 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37428 E=     -120.4516404360 steps=   56 RMS= 0.79722E-02                               t=     2274.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37429 E=    -120.385465412333     steps=   59 RMS= 0.64514E-02 Markov E=    -120.955914774579     t=     2274.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37430 E=    -119.996032487211     steps=   73 RMS= 0.54710E-02 Markov E=    -120.955914774579     t=     2274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37431 E=    -120.780381050725     steps=  102 RMS= 0.64187E-02 Markov E=    -120.955914774579     t=     2274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37432 E=    -118.743585982585     steps=   91 RMS= 0.60494E-02 Markov E=    -120.955914774579     t=     2274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37433 E=    -119.127057655158     steps=   87 RMS= 0.65517E-02 Markov E=    -120.955914774579     t=     2274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37434 E=    -119.799674228221     steps=   83 RMS= 0.50282E-02 Markov E=    -120.955914774579     t=     2274.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37435 E=    -120.627889937199     steps=   77 RMS= 0.66012E-02 Markov E=    -120.955914774579     t=     2274.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37436 E=    -120.273589058116     steps=  110 RMS= 0.79405E-02 Markov E=    -120.955914774579     t=     2274.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37437 E=    -119.905091536778     steps=  150 RMS= 0.48796E-02 Markov E=    -120.955914774579     t=     2274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37438 E=    -120.710005442535     steps=  111 RMS= 0.61240E-02 Markov E=    -120.955914774579     t=     2274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37439 E=    -120.271859771501     steps=   52 RMS= 0.56938E-02 Markov E=    -120.955914774579     t=     2274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37440 E=    -119.614971136476     steps=  167 RMS= 0.61999E-02 Markov E=    -120.955914774579     t=     2274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37441 E=    -120.130357170796     steps=  129 RMS= 0.66835E-02 Markov E=    -120.955914774579     t=     2274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37442 E=    -120.955647915510     steps=   52 RMS= 0.66917E-02 Markov E=    -120.955914774579     t=     2274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37443 E=    -120.010550031293     steps=  101 RMS= 0.68731E-02 Markov E=    -120.955647915510     t=     2274.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37444 E=    -119.977600318035     steps=   85 RMS= 0.79671E-02 Markov E=    -120.955647915510     t=     2275.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37445 E=    -119.047356665949     steps=   85 RMS= 0.72257E-02 Markov E=    -120.955647915510     t=     2275.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37446 E=    -121.174687638353     steps=   73 RMS= 0.68495E-02 Markov E=    -120.955647915510     t=     2275.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.90830498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59605072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27277286     iterations=    22 aa     -1.42756       -0.386184E-01    -1.75035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17312001     iterations=     9 aa     0.318102        -2.14645        -2.04919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27277286     iterations=    15 aa     -1.31083       -0.309651        -1.41152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38405668     iterations=    22 aa     0.306525        0.992997         1.64199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98017432     iterations=     7 aa     -1.97938         1.54668       -0.580066    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59605072     iterations=    11 aa      1.51158         1.66434        0.104138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92331387     iterations=     6 aa     0.358954       -0.183648         1.46069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15828320     iterations=    17 aa      1.03080         2.32899       -0.864698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30786916     iterations=    17 aa      1.31631        -1.76996       -0.338655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27277286     iterations=    14 aa     -1.11431       -0.614912       -0.948880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49563481     iterations=    13 aa     0.984676        0.558410         2.23389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98017432     iterations=    12 aa     0.361706         2.99851        -1.12854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27277286     iterations=    17 aa     -1.46640        0.836349E-01    -1.88598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50871975     iterations=    10 aa     -2.23423        0.297850        -1.08240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18705106     iterations=     7 aa     -1.70599       -0.346491         1.89060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35005345     iterations=    16 aa     0.730954        -1.48004        0.478173    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59605072     iterations=     7 aa    -0.762996       -0.477011       -0.332020    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59605072     iterations=    13 aa      2.36594        0.186537E-01   -0.756774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27277286     iterations=    25 aa     -1.45540        0.464282E-01    -1.84573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10290200     iterations=     9 aa    -0.161986        0.134214E-02   -0.827288    
guidesymopt> BEST orientation guidesym value     -20.59605072     for aa    -0.7629963678       -0.4770114091       -0.3320203263     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1746876     RMS=    0.6849515111E-02
guidesymcheck> mean and sd:         0.4702156960        0.3388896674 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4978194617        0.3954858402 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8202501203        2.3344596426       -3.7495659494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37447 E=    -120.826825575919     steps=  110 RMS= 0.56597E-02 Markov E=    -121.174687638353     t=     2275.1
guidesymopt> initial guidesym value for identity orientation=    -19.89336217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49542154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10623102     iterations=    10 aa     0.402831         1.59508         1.67672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88599761     iterations=    18 aa     -2.80183        0.711207        0.419354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38642730     iterations=    10 aa     -2.17489         1.17033        -1.42731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08168393     iterations=    21 aa    -0.109810        0.129284E-01   -0.361891    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23850907     iterations=    12 aa    -0.112590         2.03479        0.489644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08168393     iterations=    10 aa    -0.288220E-01   -0.146428         2.62158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45955036     iterations=    26 aa     0.967712        0.902293E-01    -1.26145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09775385     iterations=    12 aa    -0.759806        0.574369         1.29221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45955036     iterations=    10 aa     0.570828        0.701794        0.213167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15019888     iterations=    17 aa      2.26682        -1.12055        -1.69993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48967030     iterations=    12 aa    -0.734024       -0.571387       -0.245842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23850907     iterations=     9 aa     0.442441E-01     2.02497        0.392706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22749747     iterations=    14 aa     0.233166         1.26080         1.55785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15466242     iterations=     8 aa     -1.96165        -1.36388        -2.03353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36081897     iterations=    11 aa     -1.66423        -2.39666         1.35233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19887525     iterations=     8 aa    -0.489875        -1.69271        -2.26013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35013371     iterations=    10 aa    -0.462657E-01     1.14826         2.27839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94546862     iterations=     8 aa     0.142231        -1.05495        -2.76028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45955036     iterations=    10 aa     -1.35869        -1.78543        0.159124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34076677     iterations=     8 aa      1.15014        0.890804        -2.64045    
guidesymopt> BEST orientation guidesym value     -20.49542154     for aa      2.379490747       -0.5201168015       -0.9238204756     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8268256     RMS=    0.5659746773E-02
guidesymcheck> mean and sd:         0.5196430789        0.4057868489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8413765908        1.8413765908       -3.4275014842
guidesymcheck> mean and sd:         0.4909328893        0.3570485782 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37448 E=    -121.172592335038     steps=   58 RMS= 0.74436E-02 Markov E=    -120.826825575919     t=     2275.2
guidesymopt> initial guidesym value for identity orientation=    -19.91274316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75906125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07172629     iterations=     7 aa      1.92113         2.37987        0.113969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12749655     iterations=     8 aa     -1.72101        -2.13072        0.866932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27622679     iterations=    14 aa      2.00318        0.523393        -1.05817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25292121     iterations=    11 aa      2.23705        0.777043         1.01846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55125397     iterations=    17 aa      1.20576        0.663453E-01    -1.29644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17780085     iterations=    19 aa     -1.17403       -0.616427        -1.65929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34460041     iterations=     9 aa    -0.765082        -1.69792        -2.45817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84255826     iterations=     7 aa      1.96750         2.17426       -0.529741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55125397     iterations=     9 aa      1.23512       -0.504253E-01    -1.46270    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07172629     iterations=     7 aa    -0.110236       -0.280726E-02   -0.245190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08715620     iterations=    23 aa     -1.69358        -1.03675         2.34539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38461589     iterations=    10 aa      2.32031       -0.273731        0.966366    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08715620     iterations=    12 aa      1.97685         1.39265         2.04486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47396738     iterations=     9 aa     -2.16203        0.829661        0.349738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14743505     iterations=     9 aa     -1.12837       -0.998061        0.839432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15148453     iterations=    10 aa     0.123296        0.885630        -2.68634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19027821     iterations=     4 aa     -1.17043        0.819299E-01     2.36833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08715620     iterations=    13 aa    -0.161154         1.44298       -0.797231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47396738     iterations=    10 aa     0.548430       -0.655822       -0.315802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97924345     iterations=    12 aa     0.427231         1.91966       -0.952679    
guidesymopt> BEST orientation guidesym value     -20.75906125     for aa     0.9412761990         2.100247869        0.4341376805     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1725923     RMS=    0.7443632772E-02
guidesymcheck> mean and sd:         0.4711042966        0.3688908944 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.6821556396        1.6821556396       -3.3870704670
      59        1.8399814183        1.8399814183       -3.7429670367
guidesymcheck> suggest replacing atom       59 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37449 E=     -119.5945213781 steps=   60 RMS= 0.71601E-02                               t=     2275.3
guidesymcheck> suggest replacing atom       29 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37450 E=     -120.2783104545 steps=   99 RMS= 0.59366E-02                               t=     2275.3
guidesymcheck> mean and sd:         0.4630984845        0.3341070752 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37451 E=    -120.351527931491     steps=   93 RMS= 0.71750E-02 Markov E=    -121.172592335038     t=     2275.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37452 E=    -121.175047304718     steps=   72 RMS= 0.68029E-02 Markov E=    -121.172592335038     t=     2275.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37453 E=    -121.073811003686     steps=   72 RMS= 0.75018E-02 Markov E=    -121.175047304718     t=     2275.5
guidesymopt> initial guidesym value for identity orientation=    -19.65716572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21167286    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28709175     iterations=    11 aa     -1.58395        -1.49595         1.54878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94164464     iterations=     8 aa    -0.174623        0.381740         2.95608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69659696     iterations=     9 aa      1.34304         1.83733        0.247310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28709175     iterations=    10 aa      1.23266        0.963498         1.80123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28709175     iterations=     7 aa      1.12777       -0.673142       -0.195753    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69659696     iterations=     8 aa    -0.262057       -0.887855         1.07714    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01419857     iterations=    11 aa     0.692025       -0.304328        -1.86151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93252465     iterations=    11 aa      1.57402        -2.04314       -0.479242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28709175     iterations=     9 aa     0.783628         1.74936         2.49330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76242332     iterations=    12 aa     -1.46024         1.37215        0.727093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93252465     iterations=    11 aa      1.83894         2.06894        0.829302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17702301     iterations=    13 aa     0.336034       -0.792553       -0.888356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17702301     iterations=    14 aa     -1.64030         1.63002       -0.865197E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99499565     iterations=    14 aa      1.97751        0.580155        -2.06947    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69659696     iterations=    12 aa     0.310036         2.36442        0.750187    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69659696     iterations=    19 aa     -1.77898         2.19446         1.32567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25018772     iterations=    14 aa      1.06650       -0.392466        -2.11105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03611757     iterations=    15 aa      1.27496         1.44759       -0.314191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28709175     iterations=    26 aa    -0.643107        -2.60292         2.02761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02139554     iterations=    11 aa      1.13343        0.407157        -2.59307    
guidesymopt> BEST orientation guidesym value     -20.69659696     for aa     0.3100359158         2.364417183        0.7501871687     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0738110     RMS=    0.7501764700E-02
guidesymcheck> mean and sd:         0.4861812691        0.4291854788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.1430260357        2.1430260357       -3.7072914651
guidesymcheck> mean and sd:         0.4580341594        0.3632882370 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37454 E=    -120.582217811399     steps=  112 RMS= 0.67828E-02 Markov E=    -121.073811003686     t=     2275.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37455 E=    -120.096227971746     steps=   78 RMS= 0.79878E-02 Markov E=    -121.073811003686     t=     2275.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37456 E=    -118.991204819428     steps=   81 RMS= 0.68957E-02 Markov E=    -121.073811003686     t=     2275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37457 E=    -121.073352387160     steps=   73 RMS= 0.68824E-02 Markov E=    -121.073811003686     t=     2275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37458 E=    -119.996365617958     steps=  111 RMS= 0.55826E-02 Markov E=    -121.073352387160     t=     2275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37459 E=    -120.506432405546     steps=   80 RMS= 0.63217E-02 Markov E=    -121.073352387160     t=     2275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37460 E=    -121.073690743067     steps=   77 RMS= 0.66598E-02 Markov E=    -121.073352387160     t=     2275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37461 E=    -120.787086799582     steps=   67 RMS= 0.62782E-02 Markov E=    -121.073690743067     t=     2275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37462 E=    -120.103968152274     steps=   87 RMS= 0.67004E-02 Markov E=    -121.073690743067     t=     2276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37463 E=    -120.003103076153     steps=   64 RMS= 0.68204E-02 Markov E=    -121.073690743067     t=     2276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37464 E=    -121.057518889202     steps=   77 RMS= 0.72964E-02 Markov E=    -121.073690743067     t=     2276.0
guidesymopt> initial guidesym value for identity orientation=    -19.68556396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11869774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80804400     iterations=    14 aa    -0.466325E-01   -0.339599        -2.90775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96291701     iterations=    10 aa      1.16915        0.296237         1.69169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91867683     iterations=    10 aa     0.264240        -2.80074        0.833345    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24386810     iterations=    21 aa    -0.251863E-01     1.09834        -1.22722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21684861     iterations=    15 aa      2.14668        0.788103       -0.366370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99343899     iterations=     9 aa    -0.414007       -0.455912        0.636178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80804400     iterations=    24 aa    -0.911821        -2.97111        0.363734    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.24386810     iterations=    17 aa     0.300324         1.14335        -1.72260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21843307     iterations=     9 aa     0.835437E-02   -0.880100         1.03191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86822672     iterations=    16 aa     0.280032        -1.35758        0.260793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21684861     iterations=    25 aa    -0.536213       -0.708367        0.419175    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21843307     iterations=    16 aa     0.182100       -0.897765         1.38657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68586202     iterations=     9 aa    -0.570308E-02    0.211289       -0.558141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11801035     iterations=    13 aa     -1.03947       -0.396472E-01     1.18108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78097372     iterations=    10 aa    -0.627053        -1.90189        -1.50444    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.24386810     iterations=    18 aa    -0.864707        0.570120        0.523753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11801035     iterations=    12 aa     0.539053E-01     1.14601        -1.83502    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.24386810     iterations=    26 aa      1.66462         2.50583         1.62008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98299321     iterations=     8 aa     -1.76207        -1.31364       -0.227088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78054951     iterations=    12 aa    -0.409996E-01   -0.131093         2.27536    
guidesymopt> BEST orientation guidesym value     -20.24386810     for aa      1.664616625         2.505829356         1.620075066     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0575189     RMS=    0.7296414348E-02
guidesymcheck> mean and sd:         0.5089361035        0.3871942620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.2315891877        2.2315891877       -3.2628961051
guidesymcheck> mean and sd:         0.4755875526        0.3385216836 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5120186601        1.9424694007       -3.5367866486
      64        1.8752505485        4.1068397362       -3.2628961051
guidesymcheck> suggest replacing atom       64 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37465 E=     -120.0765457236 steps=   66 RMS= 0.74725E-02                               t=     2276.1
guidesymcheck> suggest replacing atom       62 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37466 E=     -120.3930513442 steps=   91 RMS= 0.74187E-02                               t=     2276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37467 E=    -119.671684532093     steps=   63 RMS= 0.79338E-02 Markov E=    -121.057518889202     t=     2276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37468 E=    -119.969233271208     steps=  101 RMS= 0.67285E-02 Markov E=    -121.057518889202     t=     2276.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37469 E=    -120.403292045495     steps=   99 RMS= 0.73032E-02 Markov E=    -121.057518889202     t=     2276.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37470 E=    -121.054569259335     steps=  106 RMS= 0.74301E-02 Markov E=    -121.057518889202     t=     2276.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37471 E=    -119.949559746476     steps=  123 RMS= 0.58594E-02 Markov E=    -121.054569259335     t=     2276.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37472 E=    -121.075807778660     steps=   81 RMS= 0.58540E-02 Markov E=    -121.054569259335     t=     2276.5
guidesymopt> initial guidesym value for identity orientation=    -19.93420589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24888575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38951226     iterations=    11 aa     0.268544         1.12240        -1.72447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09612707     iterations=    13 aa    -0.102828       -0.833851E-01    0.379074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88583673     iterations=    10 aa     0.746213         2.43037        0.104568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14778053     iterations=     8 aa      1.44032        0.775822        0.833239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00165028     iterations=     9 aa     -1.12046        -1.11914       -0.980884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00165028     iterations=    11 aa     0.295862         1.61319       -0.176857E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11312436     iterations=     8 aa    -0.788712         1.10506         2.26164    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38951226     iterations=    15 aa      2.34838        0.276049         1.06380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21002494     iterations=     7 aa     0.890719         2.08371        -1.35766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90899808     iterations=     7 aa     0.587599       -0.959080E-02   -0.420922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14778053     iterations=     7 aa    -0.283493         2.03665        -2.02736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18940446     iterations=    21 aa      2.37892         1.76657        -1.33915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24888575     iterations=     7 aa      1.27404         2.17555        -1.89028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88833011     iterations=    10 aa     -2.19203        -1.16136       -0.399909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98695363     iterations=    11 aa     0.203949       -0.708498        0.208159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14778053     iterations=    15 aa      1.51089       -0.492212       -0.428118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18940446     iterations=     8 aa     -2.28731        -1.46487         1.21328    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.38951226     iterations=    12 aa     -1.15542       -0.869859         2.64372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24888575     iterations=    10 aa      1.07983         1.39466         2.33039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34075844     iterations=    10 aa      1.82751        -1.41836        0.285624    
guidesymopt> BEST orientation guidesym value     -20.38951226     for aa      2.348381955        0.2760485154         1.063801305     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0758078     RMS=    0.5854039757E-02
guidesymcheck> mean and sd:         0.5024782058        0.3879800395 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.8265184650        1.8265184650       -3.2398779518
      34        1.9256953545        1.9256953545       -3.1803690258
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37473 E=     -121.1651196166 steps=   71 RMS= 0.56847E-02                               t=     2276.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37474 E=     -118.8081250852 steps=   67 RMS= 0.74428E-02                               t=     2276.6
guidesymcheck> mean and sd:         0.5100863259        0.3888697378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.0396642086        3.9653595631       -3.2298462816
guidesymcheck> new minimum improves the energy from     -121.0758078     to     -121.1651196    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37475 E=    -121.054067987928     steps=   90 RMS= 0.54596E-02 Markov E=    -121.165119616591     t=     2276.7
guidesymopt> initial guidesym value for identity orientation=    -20.06670930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38593936    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55952261     iterations=    11 aa     -1.00788       -0.960391E-01     1.45781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18546491     iterations=     6 aa     0.754647        0.536156        0.200152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90900755     iterations=     8 aa    -0.550533         1.51602        -1.72952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18546491     iterations=     7 aa     -1.82896         1.87972        -1.26147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42116246     iterations=    12 aa    -0.340890       -0.903710        0.833419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38593936     iterations=    20 aa     -2.32551       -0.322525       -0.799160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24500718     iterations=    19 aa     0.325106         2.07050        -1.14327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09255817     iterations=    15 aa     0.198661        0.247574        -2.08216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96629686     iterations=    15 aa    -0.164907        -1.83086        0.896937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04519126     iterations=    14 aa     0.805193         1.74612        -1.47887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24500718     iterations=    17 aa     -1.04424         1.60475       -0.198730    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55952261     iterations=    16 aa     0.138638        -2.37362       -0.855582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03207101     iterations=     7 aa    -0.139390       -0.956069        -2.82342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42116246     iterations=     7 aa    -0.250726E-01    -1.03221         1.44835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39119977     iterations=    16 aa      1.23600       -0.387595        0.415614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24500718     iterations=    10 aa     -2.13808       -0.558775         1.39581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38593936     iterations=    22 aa     -2.31398       -0.360786       -0.782739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19790410     iterations=     6 aa     0.768083         1.66751         1.88799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38593936     iterations=    15 aa    -0.964397        0.923917         2.67527    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61835836     iterations=    12 aa     -1.42170        -2.15239        -1.37602    
guidesymopt> BEST orientation guidesym value     -20.61835836     for aa     -1.421702891        -2.152388117        -1.376021504     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0540680     RMS=    0.5459555082E-02
guidesymcheck> mean and sd:         0.4769914738        0.3296238749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5920956367        1.5920956367       -3.7526843754
guidesymcheck> mean and sd:         0.4534285523        0.3048744781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37476 E=    -121.204040445119     steps=  143 RMS= 0.59351E-02 Markov E=    -121.054067987928     t=     2276.8
guidesymopt> initial guidesym value for identity orientation=    -19.83690591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94422788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57539693     iterations=    19 aa     0.467972        -1.13203         2.06989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89291708     iterations=    10 aa     -2.06807         1.47098        0.783068E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16040914     iterations=     9 aa     -2.27726       -0.456207       -0.783483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47409856     iterations=    17 aa     -1.16750       -0.962866E-01     1.61905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94422788     iterations=     8 aa     0.645039E-01   -0.673465E-01     1.15277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08394893     iterations=    11 aa     0.872758        0.244374       -0.380966    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57539693     iterations=    11 aa     0.274727         2.22720        0.718476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07156342     iterations=    10 aa      1.05470       -0.619666E-01     2.22198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82649858     iterations=     8 aa     0.279606         2.33658         1.21866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92084082     iterations=    27 aa    -0.416604       -0.479621E-01     2.10352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31014124     iterations=     9 aa      2.87606        0.284473         1.05431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16040914     iterations=     9 aa      1.01207        0.178196        -1.37942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08883518     iterations=    10 aa     0.836274       -0.377541        0.926138    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57539693     iterations=    11 aa     0.183033        -1.11784         1.66842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47409856     iterations=    19 aa      2.28399        0.105889        0.985122    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57539693     iterations=    13 aa    -0.469791E-01     2.29140        0.868530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18269984     iterations=     9 aa      1.36392        0.319304         1.86882    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57539693     iterations=    13 aa    -0.363517       -0.946769        0.715337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11230643     iterations=    19 aa    -0.434340E-01    -1.26940       -0.924724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16040914     iterations=    14 aa     -1.02996        0.899618         2.68614    
guidesymopt> BEST orientation guidesym value     -20.57539693     for aa     0.4679722546        -1.132028925         2.069889316     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2040404     RMS=    0.5935136981E-02
guidesymcheck> mean and sd:         0.4251407227        0.2658711939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3058330676        1.3058330676       -3.7172319988
guidesymcheck> mean and sd:         0.4281456549        0.2629665564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2379918884        1.8062914162       -3.7286606464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37477 E=    -120.396647295689     steps=   84 RMS= 0.77902E-02 Markov E=    -121.204040445119     t=     2276.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37478 E=    -121.243383972693     steps=   61 RMS= 0.62571E-02 Markov E=    -121.204040445119     t=     2276.9
guidesymopt> initial guidesym value for identity orientation=    -19.81508712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92844493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15359836     iterations=    14 aa    -0.870071        -1.17664        -1.92595    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33206478     iterations=    19 aa      1.52670        -1.93018        0.418020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14564737     iterations=    12 aa    -0.720005         1.84359        -1.63231    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52123233     iterations=    10 aa      2.28675        -1.01141        -1.25865    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27556197     iterations=    14 aa    -0.696942         1.11773         2.21140    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52123233     iterations=     8 aa      2.22857        0.308432       -0.734163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14564737     iterations=    21 aa     -1.46085        0.907326       -0.739472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03492475     iterations=    13 aa      1.14919        -1.45763        -1.55379    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57906545     iterations=    15 aa      2.31665        0.757004         1.24436    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57906545     iterations=    11 aa      1.83768        -1.09632        0.346076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90725357     iterations=     7 aa    -0.713867E-01   -0.670937        0.703685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14413012     iterations=    12 aa     0.389560E-01     2.33329       -0.330234    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57906545     iterations=    13 aa     -1.19718       -0.372677         2.02658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84105506     iterations=    11 aa     -1.44648       -0.611926        -1.06280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27839424     iterations=    15 aa     0.673370        0.647238       -0.287379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92844493     iterations=    18 aa    -0.193028        0.231125        -2.80958    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57906545     iterations=    35 aa     0.662047        -2.05864       -0.503814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14564737     iterations=    15 aa      1.00154         1.38117         1.58494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52123233     iterations=     8 aa      1.57999         1.46229       -0.472494E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52123233     iterations=     9 aa    -0.386721       -0.936387        0.717193    
guidesymopt> BEST orientation guidesym value     -20.57906545     for aa     -1.197178912       -0.3726772382         2.026581878     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2433840     RMS=    0.6257135002E-02
guidesymcheck> mean and sd:         0.4910659642        0.3843862593 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5020215464        0.4056079161 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.1418709563        3.2448199475       -3.2809969287
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37479 E=    -121.243594862040     steps=   71 RMS= 0.50890E-02 Markov E=    -121.243383972693     t=     2277.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37480 E=    -121.243260675108     steps=   58 RMS= 0.55439E-02 Markov E=    -121.243594862040     t=     2277.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37481 E=    -121.227845653701     steps=   69 RMS= 0.65153E-02 Markov E=    -121.243260675108     t=     2277.0
guidesymopt> initial guidesym value for identity orientation=    -19.84257626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93615676    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59495078     iterations=    13 aa     -1.01734       -0.254778        -1.04145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95556236     iterations=    11 aa    -0.500814        -2.86585       -0.369121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46901785     iterations=    19 aa    -0.180192         1.06233        -1.06633    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86160171     iterations=    10 aa     -1.07570         1.62890         1.58606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14938376     iterations=    12 aa      1.06306        0.248305         2.09051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27807713     iterations=    12 aa     -2.23310       -0.657894       -0.678778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14938376     iterations=     8 aa     0.926652         2.32875        -1.02563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93768702     iterations=     8 aa     0.367408        -3.08576       -0.166947    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59495078     iterations=    12 aa     -1.01294       -0.264450        -1.02338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50652604     iterations=     9 aa     -1.00195       -0.748935         2.87007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14938376     iterations=    15 aa     -2.34248        0.408755        0.752826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02132941     iterations=     8 aa     -1.06186         1.04507         1.92635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27807713     iterations=     7 aa     0.982923        -2.28622         1.05037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27807713     iterations=    14 aa     -2.18070         1.88202        -1.39947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82195624     iterations=    15 aa    -0.201167         1.82055         2.33865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12200847     iterations=     7 aa      1.11889        -1.09327        -1.12452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27807713     iterations=     9 aa     -1.07854        0.833875         2.79895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46901785     iterations=    23 aa      1.14272        -1.79597       -0.223732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27807713     iterations=    29 aa     0.631783        0.653126       -0.235144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12200847     iterations=    16 aa    -0.782368        -1.92667         1.77121    
guidesymopt> BEST orientation guidesym value     -20.59495078     for aa     -1.012937770       -0.2644499299        -1.023382798     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2278457     RMS=    0.6515296445E-02
guidesymcheck> mean and sd:         0.4225839653        0.2649954741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4260673222        0.2604303715 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37482 E=    -120.572085499972     steps=  115 RMS= 0.58348E-02 Markov E=    -121.227845653701     t=     2277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37483 E=    -121.194982489623     steps=   53 RMS= 0.69848E-02 Markov E=    -121.227845653701     t=     2277.2
guidesymopt> initial guidesym value for identity orientation=    -19.99709832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33765549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00118362     iterations=    10 aa     -2.20317       -0.969978        0.127791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98309554     iterations=     8 aa     -1.61411       -0.480273        -1.75271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62180371     iterations=    28 aa     -1.49049        -2.09360        -1.43868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33765549     iterations=    18 aa     -2.18173        0.305449        0.888163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35717302     iterations=    16 aa    -0.148613       -0.990430        -1.77694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94262540     iterations=     9 aa     0.860887         1.05967         2.08398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09545156     iterations=    11 aa     0.822514        -1.42287        0.764706    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62180371     iterations=    13 aa      1.66219         2.40976         1.63369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62180371     iterations=    25 aa     0.829097         1.14445        -2.42982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11517584     iterations=     9 aa    -0.948099E-01    0.353549E-01    -1.89382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38755161     iterations=    13 aa     -2.33533       -0.267388       -0.832915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38755161     iterations=    17 aa     -1.52986        -1.59797       -0.995071E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54484124     iterations=     8 aa     0.559559        -1.09863         2.20781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01649582     iterations=    11 aa      1.27549        -2.71739       -0.971647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09545156     iterations=    10 aa     -1.98333        0.356534         2.00943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20296381     iterations=     8 aa      1.23035        -1.70379         1.20852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22264429     iterations=    19 aa     -1.34998        -1.05220         1.04105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33765549     iterations=     9 aa     -2.30778       -0.727108         1.33277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54484124     iterations=    10 aa    -0.727853       -0.638763       -0.181288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74157126     iterations=     8 aa    -0.840951E-01    -1.51257       -0.660168    
guidesymopt> BEST orientation guidesym value     -20.62180371     for aa      1.662185177         2.409761086         1.633694645     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1949825     RMS=    0.6984779206E-02
guidesymcheck> mean and sd:         0.4690389123        0.3380172352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6093624861        1.6093624861       -3.4233397737
guidesymcheck> mean and sd:         0.4755965714        0.3352602804 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37484 E=    -121.194372177389     steps=   64 RMS= 0.77317E-02 Markov E=    -121.194982489623     t=     2277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37485 E=    -119.080336235845     steps=   93 RMS= 0.75760E-02 Markov E=    -121.194372177389     t=     2277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37486 E=    -119.968983456603     steps=   69 RMS= 0.77891E-02 Markov E=    -121.194372177389     t=     2277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37487 E=    -120.345311014957     steps=   95 RMS= 0.76829E-02 Markov E=    -121.194372177389     t=     2277.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37488 E=    -119.601985226997     steps=   73 RMS= 0.74427E-02 Markov E=    -121.194372177389     t=     2277.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37489 E=    -119.828575116906     steps=  138 RMS= 0.79246E-02 Markov E=    -121.194372177389     t=     2277.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37490 E=    -121.265662331721     steps=   71 RMS= 0.72474E-02 Markov E=    -121.194372177389     t=     2277.6
guidesymopt> initial guidesym value for identity orientation=    -19.81474950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32210571    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40118225     iterations=    15 aa    -0.300671        0.796515       -0.472066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95859718     iterations=     7 aa    -0.555900       -0.340382        -1.06678    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40118225     iterations=     9 aa    -0.548679        0.641452        0.179452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32210571     iterations=     6 aa     -2.48738       -0.757252         1.19808    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40118225     iterations=    10 aa      2.36547       -0.515670        0.735042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71114230     iterations=     5 aa     0.182556        -1.90720        -1.40946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80523007     iterations=     6 aa     0.778068        -2.13876        -1.14786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16921549     iterations=     9 aa     -1.87151        0.427318         2.57804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34841990     iterations=    35 aa    -0.642749         1.96360       -0.757585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38605312     iterations=     7 aa     0.534573E-01     1.03023         1.13983    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96310849     iterations=     8 aa     0.440442       -0.420314        -1.91523    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54066951     iterations=    22 aa    -0.312543E-01    -1.05802         1.33661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10549386     iterations=    21 aa      1.76583        -2.26614        0.582920E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16660438     iterations=     9 aa    -0.446463        0.251552         1.00906    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48705912     iterations=    17 aa    -0.322960         1.03997       -0.821614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38605312     iterations=    11 aa     0.914744        0.415916       -0.863154    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54066951     iterations=    12 aa      1.68334         1.37322       -0.144228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12135540     iterations=    12 aa      1.13422         1.26744         1.29243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15667991     iterations=     7 aa     -1.21409       -0.378304       -0.489836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12135540     iterations=    21 aa    -0.934617         1.60711        -1.57212    
guidesymopt> BEST orientation guidesym value     -20.54066951     for aa    -0.3125428793E-01    -1.058018429         1.336608712     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2656623     RMS=    0.7247402782E-02
guidesymcheck> mean and sd:         0.4896517037        0.4056034653 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.8281847029        1.8281847029       -3.8144577173
      21        2.4246986852        2.4246986852       -3.7401524959
guidesymcheck> suggest replacing atom       21 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37491 E=     -120.2387700749 steps=   70 RMS= 0.75849E-02                               t=     2277.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37492 E=     -120.2699809093 steps=  137 RMS= 0.66980E-02                               t=     2277.7
guidesymcheck> mean and sd:         0.4908923252        0.3725573755 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.6193881285        1.9498927509       -3.1134435986
      17        1.7836232188        2.9666693425       -3.7511073847
guidesymcheck> suggest replacing atom       17 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37493 E=     -120.7831002113 steps=   81 RMS= 0.71543E-02                               t=     2277.7
guidesymcheck> suggest replacing atom       34 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37494 E=     -120.0022637810 steps=   89 RMS= 0.66886E-02                               t=     2277.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37495 E=    -120.358664820973     steps=  133 RMS= 0.72949E-02 Markov E=    -121.265662331721     t=     2277.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37496 E=    -121.502536250682     steps=  106 RMS= 0.56722E-02 Markov E=    -121.265662331721     t=     2277.9
guidesymopt> initial guidesym value for identity orientation=    -19.75403059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33479061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31783826     iterations=    12 aa    -0.187410        -1.28415        -1.12614    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34310526     iterations=    12 aa      1.09110         1.25206         2.20954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14300159     iterations=    10 aa      2.25242         2.27549        0.381547    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41174254     iterations=    12 aa     0.800337        0.605470       -0.432266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83153743     iterations=     8 aa      1.43533         2.66486        0.669284E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16719337     iterations=     7 aa    -0.844129        -1.66228       -0.327421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00730584     iterations=    12 aa     -1.64802        0.574306         1.65369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19359015     iterations=    12 aa     0.913555        0.353315        -2.62217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69999906     iterations=     5 aa     -1.34764       -0.380994         1.03835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34310526     iterations=    24 aa     0.921250       -0.885207       -0.488349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33479061     iterations=     8 aa     0.780270       -0.503116        0.849080    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41174254     iterations=    12 aa     -1.91199         2.19264        -1.55781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88792983     iterations=     9 aa     0.213726        0.243743E-01     1.26483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33479061     iterations=     8 aa    -0.785358         2.10947       -0.199766    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57059271     iterations=    11 aa    -0.485167         2.35313         1.03629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04434117     iterations=     8 aa     0.319300        -1.62325         1.08949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69999906     iterations=    10 aa     -1.33299       -0.498459         1.17407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17672342     iterations=    14 aa     0.611127       -0.813889       -0.776765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03625806     iterations=    15 aa     0.789455        -1.56500        -2.19126    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57059271     iterations=    11 aa    -0.716201       -0.641764       -0.126879    
guidesymopt> BEST orientation guidesym value     -20.57059271     for aa    -0.7162011448       -0.6417640365       -0.1268787013     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5025363     RMS=    0.5672232167E-02
guidesymcheck> mean and sd:         0.5076828561        0.4368672724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.8169740705        2.8169740705       -3.7968431544
guidesymcheck> mean and sd:         0.4985242217        0.3875033423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.0167336783        2.4871908759       -3.4747549094
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37497 E=    -120.264176390966     steps=  145 RMS= 0.56480E-02 Markov E=    -121.502536250682     t=     2278.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37498 E=    -120.877255751682     steps=   78 RMS= 0.54427E-02 Markov E=    -121.502536250682     t=     2278.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37499 E=    -120.985178103842     steps=   60 RMS= 0.79304E-02 Markov E=    -121.502536250682     t=     2278.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37500 E=    -121.502573372688     steps=   65 RMS= 0.69908E-02 Markov E=    -121.502536250682     t=     2278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37501 E=    -121.502187320064     steps=   47 RMS= 0.69029E-02 Markov E=    -121.502573372688     t=     2278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37502 E=    -120.656345485166     steps=   76 RMS= 0.53704E-02 Markov E=    -121.502187320064     t=     2278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37503 E=    -121.359655966710     steps=   67 RMS= 0.75533E-02 Markov E=    -121.502187320064     t=     2278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37504 E=    -120.937013500183     steps=   79 RMS= 0.59785E-02 Markov E=    -121.502187320064     t=     2278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37505 E=    -120.896717199750     steps=   53 RMS= 0.60336E-02 Markov E=    -121.502187320064     t=     2278.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37506 E=    -119.977097267009     steps=  100 RMS= 0.72780E-02 Markov E=    -121.502187320064     t=     2278.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37507 E=    -120.027376630866     steps=  108 RMS= 0.53169E-02 Markov E=    -121.502187320064     t=     2278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37508 E=    -119.526478897900     steps=   72 RMS= 0.74772E-02 Markov E=    -121.502187320064     t=     2278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37509 E=    -121.502580946023     steps=   98 RMS= 0.63657E-02 Markov E=    -121.502187320064     t=     2278.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37510 E=    -121.502674452948     steps=   75 RMS= 0.66582E-02 Markov E=    -121.502580946023     t=     2278.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37511 E=    -120.031263023513     steps=   63 RMS= 0.51810E-02 Markov E=    -121.502674452948     t=     2278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37512 E=    -118.786001861579     steps=   95 RMS= 0.63340E-02 Markov E=    -121.502674452948     t=     2278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37513 E=    -120.267950612970     steps=   73 RMS= 0.71904E-02 Markov E=    -121.502674452948     t=     2278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37514 E=    -120.625939975335     steps=   93 RMS= 0.74086E-02 Markov E=    -121.502674452948     t=     2278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37515 E=    -120.342509696380     steps=   90 RMS= 0.70030E-02 Markov E=    -121.502674452948     t=     2278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37516 E=    -121.501838954220     steps=   69 RMS= 0.71066E-02 Markov E=    -121.502674452948     t=     2278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37517 E=    -121.502224895943     steps=   98 RMS= 0.71066E-02 Markov E=    -121.501838954220     t=     2278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37518 E=    -120.343259285073     steps=   76 RMS= 0.60556E-02 Markov E=    -121.502224895943     t=     2279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37519 E=    -119.857604814209     steps=   71 RMS= 0.63087E-02 Markov E=    -121.502224895943     t=     2279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37520 E=    -121.502091843364     steps=   46 RMS= 0.75959E-02 Markov E=    -121.502224895943     t=     2279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37521 E=    -121.502545207064     steps=   79 RMS= 0.58839E-02 Markov E=    -121.502091843364     t=     2279.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37522 E=    -119.728706493061     steps=   94 RMS= 0.71011E-02 Markov E=    -121.502545207064     t=     2279.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37523 E=    -120.531096641176     steps=  137 RMS= 0.69469E-02 Markov E=    -121.502545207064     t=     2279.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37524 E=    -120.004827852639     steps=   93 RMS= 0.69370E-02 Markov E=    -121.502545207064     t=     2279.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37525 E=    -119.427480705081     steps=  105 RMS= 0.77987E-02 Markov E=    -121.502545207064     t=     2279.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37526 E=    -120.721810729383     steps=   59 RMS= 0.68374E-02 Markov E=    -121.502545207064     t=     2279.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37527 E=    -120.874098576124     steps=   71 RMS= 0.58594E-02 Markov E=    -121.502545207064     t=     2279.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37528 E=    -121.206478128553     steps=   63 RMS= 0.77326E-02 Markov E=    -121.502545207064     t=     2279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37529 E=    -121.502772774166     steps=   75 RMS= 0.46957E-02 Markov E=    -121.502545207064     t=     2279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37530 E=    -120.775022944139     steps=   79 RMS= 0.78934E-02 Markov E=    -121.502772774166     t=     2279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37531 E=    -120.315827145812     steps=   66 RMS= 0.77344E-02 Markov E=    -121.502772774166     t=     2279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37532 E=    -119.739999034507     steps=   85 RMS= 0.72749E-02 Markov E=    -121.502772774166     t=     2279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37533 E=    -121.319865452371     steps=  113 RMS= 0.74240E-02 Markov E=    -121.502772774166     t=     2279.7
guidesymopt> initial guidesym value for identity orientation=    -19.82900195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48381127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05834338     iterations=     9 aa     -1.16175        0.932991        -1.09698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27501872     iterations=    11 aa     0.750959        -1.48468         2.37018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29436345     iterations=    11 aa      1.00884        -2.09654         1.67385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94879111     iterations=     9 aa     -2.61203        0.773802       -0.377745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02483503     iterations=    12 aa     0.902019E-01     1.63831         2.05575    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48739567     iterations=    15 aa     -1.09743       -0.106375         1.63294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36548367     iterations=    18 aa     -1.99157       -0.153415        0.787163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47871126     iterations=     8 aa      2.55672       -0.124518        0.778456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99916373     iterations=     8 aa     -1.89075        -1.41478        -1.57974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06985111     iterations=    10 aa     0.575327         1.73252         1.69018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90424452     iterations=     7 aa    -0.170333       -0.302196        -3.01981    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.57722511     iterations=     9 aa    -0.299710       -0.949793        0.842351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28470644     iterations=    10 aa      2.26546        0.650834E-01    -1.21532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09055636     iterations=    13 aa      1.53475       -0.328247       -0.363222    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57722511     iterations=     5 aa    -0.873464       -0.446020       -0.616293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48739567     iterations=    10 aa    -0.161690         1.01681        -1.12499    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48739567     iterations=    17 aa      1.98463       -0.948426        0.401372    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57722511     iterations=    13 aa      1.76869         1.28320       -0.203825    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57722511     iterations=     6 aa     -1.92785         1.97136         1.44121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09055636     iterations=    11 aa     0.972562        -1.51527        -1.55394    
guidesymopt> BEST orientation guidesym value     -20.57722511     for aa      1.768689385         1.283199003       -0.2038248775     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3198655     RMS=    0.7423972832E-02
guidesymcheck> mean and sd:         0.5045081952        0.3976014627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.9329543991        1.9329543991       -3.3739904384
guidesymcheck> mean and sd:         0.5119958740        0.4652608172 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.9574819760        3.3310845410       -3.7844046141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37534 E=    -119.784427375189     steps=  193 RMS= 0.73746E-02 Markov E=    -121.319865452371     t=     2279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37535 E=    -120.950215523692     steps=   96 RMS= 0.74953E-02 Markov E=    -121.319865452371     t=     2279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37536 E=    -121.502897168723     steps=   80 RMS= 0.52667E-02 Markov E=    -121.319865452371     t=     2280.0
guidesymopt> initial guidesym value for identity orientation=    -19.84837855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50172083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91497150     iterations=     8 aa    -0.840160E-01    0.795572E-01    -2.96267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04959502     iterations=    10 aa     0.502068        -1.63320         1.21840    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22426046     iterations=    10 aa     0.279053         1.33258         1.15660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19154377     iterations=    17 aa     -2.92642        -1.15621       -0.390319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44041517     iterations=    12 aa    -0.182669        -1.07852        -1.88420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48593316     iterations=    11 aa     -2.01585       -0.875824       -0.504139    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50172083     iterations=    22 aa     -2.22196        0.648902        0.757929    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50172083     iterations=    15 aa    -0.489744        -1.00460        -1.89826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44041517     iterations=    19 aa     0.346809         2.42645        -1.02593    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50172083     iterations=    27 aa     0.491548         2.29589       -0.851402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22426046     iterations=     9 aa      1.14526        0.573446       -0.383199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11936026     iterations=    15 aa    -0.950593         1.59679        -1.58288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48593316     iterations=    10 aa     -2.17226       -0.539526       -0.686932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21007439     iterations=     9 aa    -0.704652         1.20094         1.31659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22426046     iterations=    16 aa     0.864715        0.937062        0.238892    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58467790     iterations=    23 aa     -1.10595        0.258209        -1.86599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94014134     iterations=    13 aa      2.49190         1.33334       -0.405551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48593316     iterations=     6 aa     0.537740        0.832688        0.270506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11936026     iterations=    21 aa      1.36682        0.851132        0.836922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44041517     iterations=    23 aa     -1.74828         1.36775        0.521852E-01
guidesymopt> BEST orientation guidesym value     -20.58467790     for aa     -1.105949636        0.2582088708        -1.865989125     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5028972     RMS=    0.5266667064E-02
guidesymcheck> mean and sd:         0.4995299543        0.4403238115 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.8029504272        2.8029504272       -3.7931788038
guidesymcheck> mean and sd:         0.4964351963        0.3833706776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8993499290        2.2504618499       -3.4721559456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37537 E=    -121.502250347636     steps=   58 RMS= 0.68252E-02 Markov E=    -121.502897168723     t=     2280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37538 E=    -120.428510006896     steps=   84 RMS= 0.77327E-02 Markov E=    -121.502250347636     t=     2280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37539 E=    -120.348671689258     steps=   96 RMS= 0.61747E-02 Markov E=    -121.502250347636     t=     2280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37540 E=    -121.503265605020     steps=   53 RMS= 0.41858E-02 Markov E=    -121.502250347636     t=     2280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37541 E=    -120.627242376738     steps=   62 RMS= 0.74838E-02 Markov E=    -121.503265605020     t=     2280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37542 E=    -121.172755081024     steps=  105 RMS= 0.71493E-02 Markov E=    -121.503265605020     t=     2280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37543 E=    -121.170101143133     steps=   63 RMS= 0.51101E-02 Markov E=    -121.503265605020     t=     2280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37544 E=    -121.502425285602     steps=   68 RMS= 0.63837E-02 Markov E=    -121.503265605020     t=     2280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37545 E=    -121.502722356464     steps=   56 RMS= 0.70459E-02 Markov E=    -121.502425285602     t=     2280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37546 E=    -119.942413879785     steps=   72 RMS= 0.73881E-02 Markov E=    -121.502722356464     t=     2280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37547 E=    -120.303182085572     steps=  102 RMS= 0.58831E-02 Markov E=    -121.502722356464     t=     2280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37548 E=    -120.805045887793     steps=  120 RMS= 0.57562E-02 Markov E=    -121.502722356464     t=     2280.5
guidesymopt> initial guidesym value for identity orientation=    -19.78973664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54873416    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80717271     iterations=    12 aa     -1.65882       -0.260942        -1.47585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94606040     iterations=     9 aa     0.578416         1.20989       -0.275240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91321315     iterations=    10 aa    -0.145500E-01   -0.656521        0.492599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91529301     iterations=     9 aa      1.05848       -0.152985        -1.12359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37029123     iterations=    13 aa     0.961401         1.01112        -2.49982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04176258     iterations=     7 aa     -1.06314        0.754239E-01   -0.962708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15046595     iterations=    20 aa      1.52192         1.61333        0.691266E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37029123     iterations=    12 aa      1.49270        -1.53015        0.143024    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54873416     iterations=     6 aa     -2.24213       -0.348858       -0.858547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23866124     iterations=    14 aa     -1.93942         1.36525        0.120086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08780885     iterations=    13 aa     -2.43486        0.211579        0.913923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08717078     iterations=    11 aa     -1.82665       -0.301467       -0.133840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37029123     iterations=     8 aa    -0.118993         1.04717       -0.980246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37029123     iterations=    11 aa     0.885720        -1.95455       -0.264770    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54873416     iterations=    20 aa     0.838585        0.582341       -0.557679    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54873416     iterations=    18 aa     -1.19954        -1.76761        0.731095E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15046595     iterations=    14 aa      1.50784       -0.828937         3.28195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27403545     iterations=    10 aa      2.38104        0.503840E-01    0.736399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15046595     iterations=     9 aa    -0.620168       -0.687119        0.156982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85811088     iterations=     6 aa     -1.05396         2.73312        -1.06336    
guidesymopt> BEST orientation guidesym value     -20.54873416     for aa     -1.199543117        -1.767612945        0.7310951777E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8050459     RMS=    0.5756204246E-02
guidesymcheck> mean and sd:         0.4366471789        0.3308785253 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.0312072602        2.0312072602       -3.3154383290
guidesymcheck> mean and sd:         0.4338877800        0.2982814750 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37549 E=    -119.754009646999     steps=   89 RMS= 0.70424E-02 Markov E=    -120.805045887793     t=     2280.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37550 E=    -120.801094853024     steps=   59 RMS= 0.75381E-02 Markov E=    -120.805045887793     t=     2280.7
guidesymopt> initial guidesym value for identity orientation=    -19.70854641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14277190    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50883102     iterations=    15 aa      1.19651       -0.831164        -2.63539    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13821653     iterations=    11 aa    -0.895313       -0.247476       -0.889450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76718477     iterations=     6 aa     0.234634       -0.287004       -0.294961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13821653     iterations=    19 aa      1.60623         1.56975        0.281993E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99082490     iterations=     9 aa     0.720361         1.18262         1.28698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36503528     iterations=    19 aa     -1.19371       -0.883489         2.74157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81466364     iterations=    13 aa    -0.659365         1.65640       -0.395478    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13821653     iterations=    16 aa    -0.977848       -0.735903E-02    -1.37266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83973548     iterations=    10 aa     0.756292        0.168691        0.275666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27337806     iterations=     9 aa     0.454956         1.09475        -2.33811    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50883102     iterations=    19 aa     0.731839        0.696418       -0.235090    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50883102     iterations=    13 aa     0.126400         1.05102         1.02304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79396929     iterations=     7 aa     0.111075        0.588655E-01    -2.90103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36503528     iterations=    18 aa     0.116653        -2.22806       -0.680631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36503528     iterations=    10 aa      1.89196        -1.09233        0.457105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14277190     iterations=    25 aa     -2.20434        -1.44702         1.23885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14277190     iterations=    16 aa     0.983545       -0.756735E-02     1.33125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99082490     iterations=    16 aa      1.20536        0.406660        0.990122E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91672681     iterations=    16 aa     0.612835         1.86501        0.426650E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91568642     iterations=    10 aa     0.236519        -1.00329         2.55781    
guidesymopt> BEST orientation guidesym value     -20.50883102     for aa     0.1264000808         1.051022554         1.023037551     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8010949     RMS=    0.7538138095E-02
guidesymcheck> mean and sd:         0.4805589403        0.4102442476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.2971032435        2.2971032435       -3.4793117422
guidesymcheck> mean and sd:         0.4265803835        0.3482614919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.0346811835        2.1591268716       -3.5155377699
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37551 E=    -119.762950243723     steps=   95 RMS= 0.72596E-02 Markov E=    -120.801094853024     t=     2280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37552 E=    -120.832746375725     steps=   85 RMS= 0.79582E-02 Markov E=    -120.801094853024     t=     2280.8
guidesymopt> initial guidesym value for identity orientation=    -19.77598241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46047388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88816231     iterations=    11 aa     -1.02248         1.42678        -1.23466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41511644     iterations=    18 aa     -1.20102       -0.315930         2.04414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81243880     iterations=     9 aa    -0.264666E-01    0.574661E-01    0.290273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16492927     iterations=    11 aa     -1.89972        0.309705       -0.565139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41511644     iterations=     9 aa    -0.403714        -2.27290       -0.969170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41511644     iterations=    11 aa      2.29580         1.19375         1.39683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39500471     iterations=    13 aa      2.29748         1.09764         1.09422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88816231     iterations=     8 aa      1.41801        0.806548         1.02339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89193861     iterations=     7 aa    -0.724164         1.27118         1.26889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19537503     iterations=    24 aa     0.430421        -1.08520         2.19543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90915738     iterations=     8 aa      1.70290        0.548785         2.28830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39500471     iterations=     9 aa    -0.801257E-01    0.982561        -1.49717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05059324     iterations=     9 aa      1.33026         1.48917       -0.469399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75342993     iterations=     8 aa    -0.568149        -1.65922        0.845718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19537503     iterations=    31 aa    -0.205412        -3.57903        -1.23662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96304566     iterations=     9 aa     0.603681        0.427907        0.563302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41511644     iterations=    14 aa      1.03410        -1.87450       -0.216839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16492927     iterations=    10 aa     0.938743        0.910304        0.887370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85751720     iterations=     9 aa     -2.42478         1.41799        0.916947    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46047388     iterations=     9 aa     0.381853        0.931953        0.552761    
guidesymopt> BEST orientation guidesym value     -20.46047388     for aa     0.3818534209        0.9319527270        0.5527612289     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8327464     RMS=    0.7958152174E-02
guidesymcheck> mean and sd:         0.4670520060        0.3253570554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4511635411        0.3508004848 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.5216294072        2.6817832910       -3.4949058588
      64        1.7149050060        2.4775918243       -3.5409801421
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37553 E=     -120.8251394821 steps=   45 RMS= 0.59430E-02                               t=     2280.9
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37554 E=     -120.8210242876 steps=  175 RMS= 0.68332E-02                               t=     2281.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37555 E=    -119.214225834961     steps=  129 RMS= 0.78100E-02 Markov E=    -120.832746375725     t=     2281.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37556 E=    -118.400667805325     steps=   96 RMS= 0.70724E-02 Markov E=    -120.832746375725     t=     2281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37557 E=    -120.299047412845     steps=  103 RMS= 0.50808E-02 Markov E=    -120.832746375725     t=     2281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37558 E=    -119.452561846512     steps=  100 RMS= 0.49354E-02 Markov E=    -120.832746375725     t=     2281.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37559 E=    -119.579375188411     steps=  167 RMS= 0.77855E-02 Markov E=    -120.832746375725     t=     2281.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37560 E=    -120.807471275419     steps=   72 RMS= 0.59143E-02 Markov E=    -120.832746375725     t=     2281.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37561 E=    -120.516517726558     steps=   66 RMS= 0.77675E-02 Markov E=    -120.832746375725     t=     2281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37562 E=    -120.832726199653     steps=   69 RMS= 0.58690E-02 Markov E=    -120.832746375725     t=     2281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37563 E=    -120.214325832307     steps=   88 RMS= 0.79689E-02 Markov E=    -120.832726199653     t=     2281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37564 E=    -120.831996086117     steps=   69 RMS= 0.56828E-02 Markov E=    -120.832726199653     t=     2281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37565 E=    -120.237743587251     steps=   98 RMS= 0.72052E-02 Markov E=    -120.831996086117     t=     2281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37566 E=    -120.069232525483     steps=   65 RMS= 0.45373E-02 Markov E=    -120.831996086117     t=     2281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37567 E=    -120.725120967007     steps=   87 RMS= 0.66376E-02 Markov E=    -120.831996086117     t=     2281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37568 E=    -119.803432835796     steps=  109 RMS= 0.66226E-02 Markov E=    -120.831996086117     t=     2281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37569 E=    -120.298178320860     steps=   82 RMS= 0.71904E-02 Markov E=    -120.831996086117     t=     2281.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37570 E=    -119.873587716409     steps=  117 RMS= 0.74751E-02 Markov E=    -120.831996086117     t=     2281.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37571 E=    -118.620335258826     steps=  102 RMS= 0.50650E-02 Markov E=    -120.831996086117     t=     2281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37572 E=    -120.371755799239     steps=  137 RMS= 0.59027E-02 Markov E=    -120.831996086117     t=     2282.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37573 E=    -119.909665113193     steps=   96 RMS= 0.60735E-02 Markov E=    -120.831996086117     t=     2282.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37574 E=    -120.584627151643     steps=   90 RMS= 0.64159E-02 Markov E=    -120.831996086117     t=     2282.1
guidesymopt> initial guidesym value for identity orientation=    -19.93643888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03456353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12717596     iterations=    11 aa     0.395378         1.48714       -0.184074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06079071     iterations=     9 aa    -0.810782E-01    -2.04336         1.82326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02485790     iterations=    16 aa    -0.451233        -1.28407        -1.46746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83455002     iterations=     9 aa     0.489681        0.352751        0.884249    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40401694     iterations=    16 aa    -0.948755        0.888653E-01    -1.59862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12717596     iterations=     8 aa     0.488509        -1.57524        0.685308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18239568     iterations=    10 aa      1.57172       -0.977548         2.23456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97574363     iterations=    10 aa    -0.427995        0.209544E-01     3.07264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12717596     iterations=    14 aa     0.904432        -1.45827         1.06661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92414007     iterations=    10 aa    -0.452319        -2.72094         1.11317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91164109     iterations=    12 aa     -2.23610         1.89248       -0.521954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91164109     iterations=     8 aa     -1.64403         2.54197       -0.590409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84016769     iterations=    16 aa     -1.36906         1.45324       -0.805936    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51185392     iterations=     7 aa     0.788877         1.08798        -2.35730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97574363     iterations=    11 aa    -0.124999        0.259317        0.950264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85740686     iterations=    12 aa     -1.35551        0.101466        0.434445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12717596     iterations=    14 aa    -0.200213         1.53894        0.433947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12717596     iterations=     8 aa    -0.361060         1.52422        0.596583    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51185392     iterations=     8 aa      2.00684         1.98041         1.55424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18239568     iterations=     7 aa    -0.858666        -1.08780       -0.447024    
guidesymopt> BEST orientation guidesym value     -20.51185392     for aa     0.7888772154         1.087983464        -2.357296024     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5846272     RMS=    0.6415887846E-02
guidesymcheck> mean and sd:         0.4886303066        0.3942412671 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.3471983893        2.3471983893       -3.7142638312
guidesymcheck> mean and sd:         0.4809945149        0.3416161697 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37575 E=    -121.362787614541     steps=   92 RMS= 0.71667E-02 Markov E=    -120.584627151643     t=     2282.2
guidesymopt> initial guidesym value for identity orientation=    -19.94760226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98961252    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13298609     iterations=     8 aa      1.51622         1.72923        -1.49730    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26374383     iterations=    18 aa     -1.03708       -0.995299       -0.661361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06271196     iterations=    13 aa     0.872396        0.424581         1.76996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79915806     iterations=    13 aa      1.68497        -2.32035       -0.278131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04052587     iterations=    11 aa     -2.06284        -1.50382         1.73027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19243406     iterations=     9 aa      2.49816         1.51317        0.943693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12270329     iterations=     9 aa     -1.61942        0.558981       -0.453506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20439720     iterations=    10 aa     -1.58269         1.41638        -1.29821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02390757     iterations=     8 aa    -0.286440        0.538524E-01     1.82467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19243406     iterations=     9 aa    -0.523314        0.365482        0.579021    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42337144     iterations=    12 aa      1.20183       -0.807154        -2.71466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13298609     iterations=    13 aa     0.325246        -1.17876       -0.398691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85688418     iterations=    10 aa     -1.05683         1.23422        0.110819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17279875     iterations=     6 aa    -0.986944        0.455366        -2.14964    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.42337144     iterations=     7 aa     0.791925        -2.24643         1.04509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26374383     iterations=    10 aa     -1.76810        0.175553        -2.00112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13298609     iterations=    13 aa     0.460278        -1.12495       -0.190695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40667393     iterations=    12 aa      2.25570        0.493411         1.17901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09838898     iterations=    20 aa      2.15992         1.58545       -0.967152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85688418     iterations=    13 aa      1.60801       -0.316363         1.16564    
guidesymopt> BEST orientation guidesym value     -20.42337144     for aa      1.201826517       -0.8071542039        -2.714662714     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3627876     RMS=    0.7166737074E-02
guidesymcheck> mean and sd:         0.4730522320        0.3409130683 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4849026866        0.3666282755 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37576 E=    -121.371821211585     steps=   74 RMS= 0.70228E-02 Markov E=    -121.362787614541     t=     2282.2
guidesymopt> initial guidesym value for identity orientation=    -20.05288592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62096420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20682756     iterations=    10 aa      1.61245        0.888198       -0.974662    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62096420     iterations=    13 aa     0.292354        -2.26068        0.844018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75635352     iterations=    10 aa      1.34085         2.66369        0.464784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19924929     iterations=    14 aa     0.880678       -0.260488        0.983268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90817387     iterations=    12 aa     0.738497       -0.532855       -0.750261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18022313     iterations=     8 aa     0.827302        -1.46615        -1.65462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20682756     iterations=     7 aa      1.52853        0.987183       -0.876838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94543348     iterations=    11 aa     0.718253         1.65238       -0.789956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08077246     iterations=    15 aa     0.756102        -2.39560       -0.332301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37613917     iterations=    16 aa     0.401867        -2.08824       -0.685604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90817387     iterations=    12 aa     0.391552       -0.952399        -1.77202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20036009     iterations=    15 aa      1.17304        -2.47654         1.92386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37613917     iterations=    15 aa     0.749049         1.21571        -2.27582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94479233     iterations=    10 aa     0.312470       -0.237137        0.791151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14333843     iterations=     5 aa    -0.682693E-02     2.43225        0.825667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20682756     iterations=    12 aa    -0.592652         1.75813         1.03430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01610590     iterations=     9 aa      1.19850         2.20557       -0.661596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08077246     iterations=     6 aa    -0.188607        0.653095       -0.809961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20682756     iterations=     7 aa     -1.75593        0.985217E-01    -1.95846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19924929     iterations=    10 aa    -0.630671       -0.991292        -2.42336    
guidesymopt> BEST orientation guidesym value     -20.62096420     for aa     0.2923535515        -2.260676725        0.8440179601     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3718212     RMS=    0.7022759865E-02
guidesymcheck> mean and sd:         0.4485360998        0.3498532246 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4479143558        0.3503869803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6320002696        1.6966974904       -3.7378433402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37577 E=    -119.757593703738     steps=  100 RMS= 0.67626E-02 Markov E=    -121.371821211585     t=     2282.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37578 E=    -121.031239241527     steps=   66 RMS= 0.69414E-02 Markov E=    -121.371821211585     t=     2282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37579 E=    -120.429222415588     steps=   72 RMS= 0.78406E-02 Markov E=    -121.371821211585     t=     2282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37580 E=    -119.896580348578     steps=   71 RMS= 0.74801E-02 Markov E=    -121.371821211585     t=     2282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37581 E=    -119.798097569218     steps=  174 RMS= 0.79673E-02 Markov E=    -121.371821211585     t=     2282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37582 E=    -120.406816268478     steps=   92 RMS= 0.74595E-02 Markov E=    -121.371821211585     t=     2282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37583 E=    -120.865851381047     steps=  100 RMS= 0.58478E-02 Markov E=    -121.371821211585     t=     2282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37584 E=    -121.372146699373     steps=   75 RMS= 0.65629E-02 Markov E=    -121.371821211585     t=     2282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37585 E=    -120.152309792471     steps=  121 RMS= 0.66997E-02 Markov E=    -121.372146699373     t=     2282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37586 E=    -119.789966428065     steps=   64 RMS= 0.58461E-02 Markov E=    -121.372146699373     t=     2282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37587 E=    -121.370622106518     steps=   65 RMS= 0.78666E-02 Markov E=    -121.372146699373     t=     2282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37588 E=    -120.823887089805     steps=  105 RMS= 0.66982E-02 Markov E=    -121.370622106518     t=     2282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37589 E=    -118.800868977475     steps=   62 RMS= 0.64230E-02 Markov E=    -121.370622106518     t=     2282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37590 E=    -120.393991888636     steps=   92 RMS= 0.76865E-02 Markov E=    -121.370622106518     t=     2283.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37591 E=    -120.276168061935     steps=  125 RMS= 0.61215E-02 Markov E=    -121.370622106518     t=     2283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37592 E=    -119.337069770859     steps=  113 RMS= 0.73044E-02 Markov E=    -121.370622106518     t=     2283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37593 E=    -119.774183708676     steps=   99 RMS= 0.66721E-02 Markov E=    -121.370622106518     t=     2283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37594 E=    -119.427332776655     steps=  109 RMS= 0.71782E-02 Markov E=    -121.370622106518     t=     2283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37595 E=    -121.391935142817     steps=  108 RMS= 0.49428E-02 Markov E=    -121.370622106518     t=     2283.3
guidesymopt> initial guidesym value for identity orientation=    -20.03953832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41818929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08455731     iterations=    17 aa     -1.61037         1.18089        0.569326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26503880     iterations=    18 aa     0.680461         2.50820       -0.729787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97363389     iterations=     7 aa    -0.108886         1.76545        0.952644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26841609     iterations=    22 aa      1.62943       -0.927884         2.89569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26503880     iterations=    13 aa     0.593265       -0.400078        0.699810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82109257     iterations=    22 aa     0.539490       -0.918654        -1.56045    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53338959     iterations=    10 aa     0.513369        -2.02228       -0.624069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99800297     iterations=     7 aa    -0.384502        -1.45386       -0.497408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75190844     iterations=     9 aa     -1.02577        0.777576         1.73100    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53338959     iterations=     9 aa     -1.28703       -0.284542         1.82451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08455731     iterations=    30 aa     0.531884         2.02137       -0.973166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27358661     iterations=    22 aa      1.45360        -2.78593       -0.207161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47964483     iterations=    12 aa    -0.479004         1.08309         1.87701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26503880     iterations=    16 aa     0.469028       -0.522187        0.229240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80512316     iterations=     9 aa      1.70356        0.488184E-01     1.46063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47964483     iterations=     8 aa     0.402393        0.919152        0.385583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27358661     iterations=    18 aa     -1.94767        -2.61720       -0.824258E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53338959     iterations=    12 aa      1.56296        -1.29810        0.161325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47964483     iterations=     9 aa    -0.287161         1.08965         1.59770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41818929     iterations=    12 aa    -0.709844       -0.786206        0.496943    
guidesymopt> BEST orientation guidesym value     -20.53338959     for aa     0.5133685975        -2.022276139       -0.6240689415     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3919351     RMS=    0.4942809122E-02
guidesymcheck> mean and sd:         0.4975309094        0.3819342588 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5065305215        0.4078831626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8436155584        2.9449503354       -3.8250367673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37596 E=    -121.391979367501     steps=   62 RMS= 0.49527E-02 Markov E=    -121.391935142817     t=     2283.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37597 E=    -121.480197866264     steps=   65 RMS= 0.71103E-02 Markov E=    -121.391979367501     t=     2283.4
guidesymopt> initial guidesym value for identity orientation=    -20.25864375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67083082    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24938783     iterations=    12 aa     0.961905        0.206292         1.72633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67083082     iterations=    13 aa     0.514011        -1.25477         2.21161    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67083082     iterations=    18 aa     -1.18005        0.295724        -1.70223    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14638075     iterations=    10 aa     -2.21841       -0.194634         1.75057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13540367     iterations=    10 aa     0.580129         1.13024        -1.21088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27486989     iterations=     6 aa     -3.07489        0.145612       -0.274963    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67083082     iterations=     9 aa      1.74283        -2.09684        -1.58767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52432840     iterations=    18 aa      1.25354       -0.357914        -2.15150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47042670     iterations=    14 aa     0.903366        -1.22180        -2.94819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28515347     iterations=     6 aa     0.467889       -0.567972       -0.541763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28482003     iterations=    13 aa     -2.16811        0.179301        -2.18662    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77996924     iterations=    37 aa     -1.24348       -0.614937         2.43397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23891929     iterations=    18 aa     0.569196E-01    -1.16420        -1.11190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67083082     iterations=     9 aa      2.10058        0.435729       -0.601569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27486989     iterations=    10 aa     0.133619        0.137271       -0.888180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14638075     iterations=    18 aa    -0.724653        -1.32362        -1.38021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10279355     iterations=     9 aa     0.460198         1.87640       -0.595734    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80657586     iterations=    10 aa      1.57222        -1.30590        0.144035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52432840     iterations=    12 aa    -0.664358E-01     1.11116         1.26476    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47167637     iterations=    13 aa    -0.813856E-01   -0.141879        0.741588    
guidesymopt> BEST orientation guidesym value     -20.80657586     for aa      1.572219481        -1.305898840        0.1440346769     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4801979     RMS=    0.7110345348E-02
guidesymcheck> mean and sd:         0.4664595051        0.3853437823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.9108934515        1.9108934515       -3.6274349366
guidesymcheck> mean and sd:         0.4571533812        0.3640284646 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37598 E=    -121.481171030579     steps=   63 RMS= 0.58298E-02 Markov E=    -121.480197866264     t=     2283.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37599 E=    -121.480734026095     steps=   81 RMS= 0.74232E-02 Markov E=    -121.481171030579     t=     2283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37600 E=    -120.987264659884     steps=   80 RMS= 0.68697E-02 Markov E=    -121.480734026095     t=     2283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37601 E=    -119.849163724438     steps=  105 RMS= 0.79427E-02 Markov E=    -121.480734026095     t=     2283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37602 E=    -119.723935884538     steps=  100 RMS= 0.79147E-02 Markov E=    -121.480734026095     t=     2283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37603 E=    -120.367771905601     steps=  184 RMS= 0.70921E-02 Markov E=    -121.480734026095     t=     2283.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37604 E=    -121.478968544154     steps=   65 RMS= 0.68721E-02 Markov E=    -121.480734026095     t=     2283.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37605 E=    -120.168820726227     steps=  144 RMS= 0.79891E-02 Markov E=    -121.478968544154     t=     2284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37606 E=    -119.818543118432     steps=   85 RMS= 0.71941E-02 Markov E=    -121.478968544154     t=     2284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37607 E=    -121.488216209465     steps=   62 RMS= 0.64498E-02 Markov E=    -121.478968544154     t=     2284.0
guidesymopt> initial guidesym value for identity orientation=    -20.07771035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19790813    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45274956     iterations=    10 aa     -2.14031       -0.476324       -0.820283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21878612     iterations=     8 aa     0.730850E-01    0.642307         1.39327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04492332     iterations=     6 aa      1.62205        0.902848       -0.794581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44173502     iterations=    11 aa    -0.936281        0.378479        -2.07758    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72583691     iterations=    10 aa     -1.21547        0.116196         1.23646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57428577     iterations=    14 aa     -2.90196         1.27640         1.67465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95106098     iterations=     8 aa     -1.78412        -1.27561         2.09209    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16849839     iterations=    11 aa      2.69684        0.330400        0.284059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24933226     iterations=    11 aa     -1.30200         2.15038        -1.54990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27274685     iterations=     9 aa     -1.71250       -0.679889        -1.64184    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72583691     iterations=    16 aa     -1.30617       -0.456721         1.96942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24933226     iterations=    21 aa    -0.767734         1.57404         2.78487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57428577     iterations=     7 aa      2.19364        0.240664E-01   -0.824605    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83237259     iterations=     8 aa    -0.748094        -2.22731        -1.52723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44173502     iterations=     6 aa    -0.899621        0.117921E-01    -1.39547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21878612     iterations=    15 aa     -2.00859        -1.56972       -0.581856E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57428577     iterations=     8 aa     0.137165         2.22841        0.942173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45274956     iterations=    14 aa     -1.03086         1.06004         2.49662    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83237259     iterations=    12 aa     0.598852        -1.95360       -0.836780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45274956     iterations=     6 aa      1.25706       -0.964638        -2.70151    
guidesymopt> BEST orientation guidesym value     -20.83237259     for aa    -0.7480935970        -2.227310294        -1.527230967     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4882162     RMS=    0.6449817450E-02
guidesymcheck> mean and sd:         0.4692009954        0.4618877855 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.9512674433        1.9512674433       -3.8272329206
      47        2.0114795747        2.0114795747       -3.8130963606
      59        2.0315532772        2.0315532772       -3.8048450102
guidesymcheck> suggest replacing atom       59 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37608 E=     -119.0266132903 steps=   78 RMS= 0.74079E-02                               t=     2284.1
guidesymcheck> suggest replacing atom       34 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37609 E=     -119.4981381887 steps=   66 RMS= 0.66295E-02                               t=     2284.2
guidesymcheck> mean and sd:         0.5125260457        0.5680798926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        3.2982126535        5.3297659307       -3.8042762486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37610 E=    -120.224354703052     steps=  144 RMS= 0.70853E-02 Markov E=    -121.488216209465     t=     2284.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37611 E=    -120.361044870934     steps=  119 RMS= 0.75501E-02 Markov E=    -121.488216209465     t=     2284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37612 E=    -119.300473629920     steps=  143 RMS= 0.63958E-02 Markov E=    -121.488216209465     t=     2284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37613 E=    -120.678134936359     steps=   84 RMS= 0.64780E-02 Markov E=    -121.488216209465     t=     2284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37614 E=    -121.480516340998     steps=   66 RMS= 0.61195E-02 Markov E=    -121.488216209465     t=     2284.5
guidesymopt> initial guidesym value for identity orientation=    -20.08838379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36841990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12025842     iterations=    25 aa    -0.583104        0.741544         1.91616    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47426066     iterations=    17 aa      1.30118       -0.691565        -2.44248    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78125246     iterations=    16 aa     -2.70253        -1.30312        -1.80617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39114912     iterations=    10 aa    -0.962952        -1.65010         1.48992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22275557     iterations=     6 aa     0.258758E-01    0.673282         1.58407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65865253     iterations=     7 aa     0.101906         2.23063        0.958222    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85058598     iterations=     7 aa    -0.685848         1.00682       -0.593571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38953605     iterations=     6 aa    -0.237425        0.371529E-01    -2.20294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18999674     iterations=    12 aa     -3.01425        0.857864       -0.313147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15445203     iterations=     9 aa      1.70149        0.800302       -0.896513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26345688     iterations=    16 aa     -1.41640        -2.12130         1.28886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29384866     iterations=    17 aa     -1.04828        -1.96803        0.377972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78125246     iterations=     8 aa      1.40907        -1.42664       -0.123484E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39114912     iterations=    12 aa    -0.908751         1.73505        -1.60205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47426066     iterations=     9 aa      1.26485        -2.06929         1.34730    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85058598     iterations=     8 aa      2.06681        0.506074         1.11336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16655161     iterations=    13 aa     0.486019         1.61862       -0.879404    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05934784     iterations=     9 aa      2.38389       -0.655487       -0.883318E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05934784     iterations=     7 aa      2.37138        0.861299        0.432842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06718934     iterations=    11 aa     -1.80718         1.25311         1.07858    
guidesymopt> BEST orientation guidesym value     -20.85058598     for aa    -0.6858476375         1.006815664       -0.5935708175     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4805163     RMS=    0.6119487540E-02
guidesymcheck> mean and sd:         0.5219265471        0.5713930426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        3.3199079771        3.3199079771       -3.8077545880
guidesymcheck> mean and sd:         0.4760490913        0.4521235840 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      59        1.8863568214        5.2062647985       -3.8077545880
      34        1.9381347873        3.7427821952       -3.8153914209
      47        1.9430287904        2.3341631955       -3.8356053921
guidesymcheck> suggest replacing atom       47 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37615 E=     -120.3388904480 steps=   50 RMS= 0.70677E-02                               t=     2284.5
guidesymcheck> suggest replacing atom       59 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37616 E=     -121.4789082474 steps=   88 RMS= 0.71093E-02                               t=     2284.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37617 E=    -120.541270606709     steps=   56 RMS= 0.71299E-02 Markov E=    -121.480516340998     t=     2284.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37618 E=    -121.382688524372     steps=   94 RMS= 0.65069E-02 Markov E=    -121.480516340998     t=     2284.7
guidesymopt> initial guidesym value for identity orientation=    -19.90925110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60211057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17741196     iterations=    10 aa    -0.810268        -1.06056       -0.265368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96748248     iterations=    10 aa     -1.65093         1.48477        -1.38771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12610127     iterations=    10 aa     -1.60293        0.700705         1.60366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59562802     iterations=    12 aa    -0.915130        0.721699       -0.447889E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60211057     iterations=    12 aa      1.94411        -1.62535        -1.57453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12064765     iterations=     9 aa     0.861412       -0.405780        0.451149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91530795     iterations=     7 aa     -1.34874        0.403058         1.85977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31727112     iterations=    19 aa     0.204847       -0.237338         2.57942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26873053     iterations=    23 aa     0.486211        0.535895       -0.696540E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91530795     iterations=    19 aa     0.255798         1.17998       -0.731533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26873053     iterations=     9 aa     0.872892       -0.513661        -2.63889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17741196     iterations=    15 aa      1.40671        -1.10580         2.24906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26161251     iterations=     7 aa     0.556849         1.68521         1.88921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80032236     iterations=    12 aa     0.466119       -0.922435        0.297318    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60211057     iterations=    21 aa     -1.26308        0.434961        -1.85158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12610127     iterations=    14 aa    -0.937659        -1.47315        -1.04543    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60211057     iterations=     8 aa    -0.254576         2.22703         1.15316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26873053     iterations=    13 aa     -2.52965       -0.249191       -0.671042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12064765     iterations=     8 aa    -0.654398        -1.13532        -2.53565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59562802     iterations=    18 aa      2.06730       -0.387923E-01    0.795790    
guidesymopt> BEST orientation guidesym value     -20.60211057     for aa      1.944106230        -1.625352934        -1.574533469     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3826885     RMS=    0.6506944033E-02
guidesymcheck> mean and sd:         0.4712984785        0.3286476822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5826752531        1.5826752531       -3.7056078101
guidesymcheck> mean and sd:         0.4951958799        0.3779450390 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37619 E=    -121.089204114278     steps=   70 RMS= 0.61989E-02 Markov E=    -121.382688524372     t=     2284.7
guidesymopt> initial guidesym value for identity orientation=    -19.97870051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32972284    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67323895     iterations=    11 aa     0.703665E-01    -1.21984         1.62671    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67323895     iterations=     7 aa    -0.461862         2.29156         1.20787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93074386     iterations=     8 aa      2.11025        0.612690        -1.33318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09108488     iterations=     8 aa    -0.350139       -0.270485         2.64079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14962163     iterations=    10 aa    -0.198426       -0.541022E-01   -0.864199    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69114735     iterations=    11 aa    -0.242132        -2.22994        -1.14201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08673821     iterations=    20 aa    -0.560439         1.46084        0.114129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67323895     iterations=    19 aa     -1.13594        0.945091        -2.45419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09108488     iterations=     8 aa      2.37404        -1.52199        0.494555E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10793714     iterations=    10 aa     -2.29940         1.07592        0.416544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34003242     iterations=     8 aa    -0.490343         1.99473        -1.91443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14616248     iterations=    11 aa     -1.06919       -0.400827         1.33583    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08673821     iterations=    12 aa    -0.169852         1.56171       -0.291871    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69114735     iterations=    20 aa      2.03161       -0.461975        0.627598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67323895     iterations=    10 aa     -1.01723       -0.397262       -0.618535    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69114735     iterations=    22 aa     -1.24494       -0.662489         2.11600    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14962163     iterations=    12 aa    -0.896498E-01   -0.184625        0.835144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22438836     iterations=    14 aa      1.00271        0.522100         2.09160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34003242     iterations=    12 aa     -1.25752        -1.21114         1.16404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67323895     iterations=     9 aa      1.83687        -1.92487        -1.57954    
guidesymopt> BEST orientation guidesym value     -20.69114735     for aa     -1.244943497       -0.6624893420         2.116002633     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0892041     RMS=    0.6198920559E-02
guidesymcheck> mean and sd:         0.4452516201        0.3710996463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6096251597        1.6096251597       -3.8097194164
guidesymcheck> mean and sd:         0.4513280538        0.3782849358 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37620 E=    -119.483761325327     steps=   90 RMS= 0.54082E-02 Markov E=    -121.089204114278     t=     2284.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37621 E=    -120.944628999598     steps=   75 RMS= 0.70640E-02 Markov E=    -121.089204114278     t=     2284.9
guidesymopt> initial guidesym value for identity orientation=    -19.97411905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58420672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05958927     iterations=    15 aa    -0.454517        0.475993        -1.07840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13222500     iterations=     8 aa      1.34235        -1.28116        -1.18045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80555297     iterations=    10 aa     -1.17796        -1.66890       -0.666907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84857022     iterations=     9 aa      1.05866         1.48232         2.25736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49283059     iterations=    12 aa      1.92851        0.984949         1.32828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52278684     iterations=    14 aa     0.396884         1.19710        -1.96037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52278684     iterations=    30 aa    -0.706930        -2.27440        -1.20396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52278684     iterations=    17 aa    -0.888890        -2.25503        -1.27037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80555297     iterations=     8 aa     0.227413        -1.97654        0.270834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55892837     iterations=    11 aa     -1.21509        0.876307        -2.43573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27801452     iterations=    10 aa     0.258572       -0.198679         2.63695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88760158     iterations=     9 aa     -1.56117        -1.34270       -0.668205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55892837     iterations=    10 aa    -0.751637E-02    -1.19969         1.39587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19820625     iterations=    15 aa    -0.625822         1.20817         2.48842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03803164     iterations=     6 aa      1.44022       -0.356414         2.45753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78553024     iterations=     8 aa     0.239701E-01     2.42657        0.273284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02770684     iterations=     8 aa     -2.38185       -0.321451         1.86479    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73937636     iterations=     6 aa      1.65531         2.07824       -0.605802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52278684     iterations=    25 aa    -0.427473        0.972617       -0.661448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02334203     iterations=    13 aa     -1.80122        0.187374         1.99491    
guidesymopt> BEST orientation guidesym value     -20.58420672     for aa    -0.8417847844         1.070160872        -2.916905741     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9446290     RMS=    0.7064006789E-02
guidesymcheck> mean and sd:         0.4926342598        0.3480084865 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7018025547        1.7018025547       -3.7676599749
guidesymcheck> mean and sd:         0.4924576925        0.3311134633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6664806312        2.5598591939       -3.7266820447
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37622 E=    -119.403040734289     steps=  152 RMS= 0.66458E-02 Markov E=    -120.944628999598     t=     2285.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37623 E=    -120.962033059656     steps=   81 RMS= 0.61703E-02 Markov E=    -120.944628999598     t=     2285.1
guidesymopt> initial guidesym value for identity orientation=    -20.17005993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73518892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23594480     iterations=    18 aa    -0.258234        -1.59153        0.300776E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47546033     iterations=    20 aa    -0.616292        0.987590       -0.185695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49096805     iterations=    22 aa      1.05501       -0.963603E-02    -1.02976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97352795     iterations=     9 aa     0.592711         1.87656        -1.27399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59945925     iterations=    16 aa     0.459640        -2.16877       -0.502868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54021502     iterations=    25 aa      2.10664        -2.26840       -0.241319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49096805     iterations=    12 aa      1.06271       -0.505953        -1.80547    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73518892     iterations=    11 aa      1.35746        -2.76374        -1.44816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49096805     iterations=    16 aa     0.892983        0.460360       -0.146345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22565683     iterations=    15 aa      1.26263       -0.999524        -1.00228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54021502     iterations=     9 aa      2.48852         1.64322        0.156587E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59945925     iterations=    13 aa    -0.832255        0.532761        0.638622    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73518892     iterations=    12 aa    -0.765971E-01   -0.994841         1.36425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46717629     iterations=    13 aa     -2.36662       -0.270204         1.15346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07617255     iterations=     8 aa     0.567862        -1.00607        -1.81086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54021502     iterations=    14 aa    -0.129373        0.207717        -3.05391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47546033     iterations=    11 aa     -2.69157        -1.10104        -1.83827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54021502     iterations=    30 aa     0.935218        -3.02522       -0.247529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59945925     iterations=    18 aa    -0.402008        -2.29568       -0.903793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49096805     iterations=     8 aa     -2.07166       -0.594684       -0.322797    
guidesymopt> BEST orientation guidesym value     -20.73518892     for aa    -0.7659706839E-01   -0.9948407172         1.364248655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9620331     RMS=    0.6170326669E-02
guidesymcheck> mean and sd:         0.4610275678        0.3461334520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6681171095        1.6681171095       -3.6279263335
guidesymcheck> mean and sd:         0.4626539284        0.3471596800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7121967023        1.8696646974       -3.9041573252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37624 E=    -120.562293804716     steps=   85 RMS= 0.56751E-02 Markov E=    -120.962033059656     t=     2285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37625 E=    -121.020387020673     steps=   66 RMS= 0.72260E-02 Markov E=    -120.962033059656     t=     2285.2
guidesymopt> initial guidesym value for identity orientation=    -20.47732069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97034658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54562336     iterations=     9 aa     -1.84348         1.13571        0.390964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21644427     iterations=     7 aa      2.12784        -1.22336         1.56430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60889800     iterations=     9 aa      1.03617       -0.383870        -1.83856    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97034658     iterations=    12 aa     0.465201        -1.05587         2.17938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97034658     iterations=    19 aa    -0.298466         2.39477        0.931124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32703811     iterations=     9 aa      2.14148       -0.309971         2.18952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68174270     iterations=     9 aa    -0.116788       -0.998020E-01    0.363174E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60889800     iterations=    21 aa     -2.31774        0.197643       -0.791946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48086228     iterations=    19 aa     -1.57282        -2.60348        0.246151E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48896453     iterations=     9 aa    -0.625638E-01    -2.53280       -0.862148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54562336     iterations=    19 aa    -0.125413         2.22653       -0.715970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96491932     iterations=     8 aa     0.631706E-01   -0.745334        0.385937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32401178     iterations=    14 aa     -2.17821        -1.05220         2.29808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25943344     iterations=    15 aa      2.49451        0.773947        -1.72662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32401178     iterations=    11 aa    -0.317591E-01    -1.55233       -0.523402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83364192     iterations=    15 aa     0.663497        -1.13580         2.07570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32220783     iterations=     9 aa     -1.15144        -1.36155        -2.53522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32703811     iterations=    15 aa    -0.998038        -1.28498       -0.876915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60889800     iterations=    12 aa      1.01201       -0.623998        -2.18634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32703811     iterations=    14 aa      2.21338       -0.188463        -2.19291    
guidesymopt> BEST orientation guidesym value     -20.97034658     for aa      2.380886827       -0.8453567514        -1.126557201     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0203870     RMS=    0.7226046612E-02
guidesymcheck> mean and sd:         0.4598074902        0.3404905784 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4800445533        0.4033841530 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.9796029028        2.8948505285       -3.7457659154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37626 E=    -120.988181436324     steps=   83 RMS= 0.74601E-02 Markov E=    -121.020387020673     t=     2285.3
guidesymopt> initial guidesym value for identity orientation=    -20.45995685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95768682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35489020     iterations=     7 aa     0.782636        0.490623E-01     1.69280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61516781     iterations=    13 aa      1.59409        -2.28581         1.40992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31080438     iterations=     8 aa     -1.43359        0.135395       -0.869344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67445169     iterations=     8 aa    -0.298058         1.04051       -0.858455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61516781     iterations=    19 aa     0.670911        0.658535        0.271498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26498593     iterations=    15 aa    -0.101934         1.46301       -0.109992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28465124     iterations=     8 aa    -0.746276E-01     1.98121       -0.337986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85877349     iterations=    12 aa     0.913425         1.87731        0.229942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69942053     iterations=    13 aa    -0.171251        0.670596E-01    -2.10621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61516781     iterations=    11 aa     0.882836        -1.03365        -2.67819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61740898     iterations=    12 aa     0.485184         1.13491         1.43056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32598501     iterations=    12 aa    -0.232397        -1.48189        -1.74070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47882433     iterations=    10 aa    -0.723343        -1.75648         1.79917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31302493     iterations=     8 aa      1.78046        0.816425        0.743293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69942053     iterations=     9 aa      2.26902         1.94717        0.612348E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28465124     iterations=     8 aa      1.51196       -0.426471E-02     2.17060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30760395     iterations=    16 aa      1.67289         1.12055        -1.87147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68303684     iterations=    18 aa    -0.347991         1.11940       -0.695267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17380851     iterations=    15 aa    -0.427586         1.15036         1.18603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44556810     iterations=    10 aa    -0.447904        -1.45935        -2.83895    
guidesymopt> BEST orientation guidesym value     -20.95768682     for aa     0.8522550447         2.064562797        0.4150628462     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9881814     RMS=    0.7460143611E-02
guidesymcheck> mean and sd:         0.4602845091        0.3259153664 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4780177717        0.4040929865 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7384517293        2.0352176670       -3.3627000262
      64        2.0427981343        2.9922818700       -3.7175043091
guidesymcheck> suggest replacing atom       64 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37627 E=     -120.3512756081 steps=   87 RMS= 0.60544E-02                               t=     2285.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37628 E=     -120.6792721336 steps=  101 RMS= 0.67951E-02                               t=     2285.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37629 E=    -119.622727564713     steps=  113 RMS= 0.44524E-02 Markov E=    -120.988181436324     t=     2285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37630 E=    -119.926298196030     steps=   60 RMS= 0.59953E-02 Markov E=    -120.988181436324     t=     2285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37631 E=    -119.579757012975     steps=   76 RMS= 0.71676E-02 Markov E=    -120.988181436324     t=     2285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37632 E=    -120.399367495318     steps=   86 RMS= 0.69395E-02 Markov E=    -120.988181436324     t=     2285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37633 E=    -119.189609030433     steps=  129 RMS= 0.60843E-02 Markov E=    -120.988181436324     t=     2285.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37634 E=    -120.825688476853     steps=   93 RMS= 0.53485E-02 Markov E=    -120.988181436324     t=     2285.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37635 E=    -120.878795074978     steps=   68 RMS= 0.71492E-02 Markov E=    -120.988181436324     t=     2285.8
guidesymopt> initial guidesym value for identity orientation=    -20.39143751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90963262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11709599     iterations=    15 aa     -3.03898        0.172252        0.503682    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90963262     iterations=    10 aa     0.451561        -1.06341         2.15005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57764080     iterations=    16 aa    -0.103405       -0.690033E-01    0.149973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57766433     iterations=    12 aa     -2.00229        0.675922       -0.848457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42350595     iterations=    10 aa     -1.55765        0.213634       -0.215994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72938670     iterations=    12 aa     -1.37052        0.570938E-01     1.53476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19123530     iterations=     7 aa     -2.32123       -0.875254        -1.71063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72938670     iterations=    14 aa    -0.642019         1.03353       -0.142262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72938670     iterations=     9 aa      2.14354        0.302228E-01     1.21085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71802193     iterations=     6 aa    -0.786503        -2.18301        -1.07131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57764080     iterations=    10 aa     -1.55729        -2.84719       -0.106660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72938670     iterations=    25 aa     -1.22039        0.405919         1.06289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26967901     iterations=     9 aa     0.691852        -2.08046        -1.43082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71802193     iterations=    23 aa      2.32623         1.25407         1.49458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53890418     iterations=     8 aa    -0.104406         2.21622       -0.705823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23552338     iterations=    10 aa      1.34896        0.896426         2.04756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53890418     iterations=    11 aa     -1.72524         1.28066        0.318841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67423282     iterations=    12 aa     0.220303        0.969367         1.26893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53890418     iterations=     8 aa      1.17136        0.735175E-01     1.75535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35321623     iterations=    12 aa     -1.48121         1.19624         1.40472    
guidesymopt> BEST orientation guidesym value     -20.90963262     for aa     0.4515606450        -1.063407690         2.150047002     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8787951     RMS=    0.7149218068E-02
guidesymcheck> mean and sd:         0.4874364862        0.4307263223 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.8202754559        1.8202754559       -3.4649928699
      64        2.3175816067        2.3175816067       -3.7131815308
guidesymcheck> suggest replacing atom       64 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37636 E=     -119.7666812975 steps=  165 RMS= 0.68735E-02                               t=     2285.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37637 E=     -120.2049281969 steps=   60 RMS= 0.63243E-02                               t=     2285.9
guidesymcheck> mean and sd:         0.4552745480        0.3501804227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5106547091        2.4196486899       -3.7206917876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37638 E=    -118.986659856363     steps=  122 RMS= 0.57253E-02 Markov E=    -120.878795074978     t=     2286.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37639 E=    -119.995215757325     steps=   75 RMS= 0.70124E-02 Markov E=    -120.878795074978     t=     2286.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37640 E=    -119.783823076851     steps=   79 RMS= 0.66189E-02 Markov E=    -120.878795074978     t=     2286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37641 E=    -120.219222369906     steps=  100 RMS= 0.60428E-02 Markov E=    -120.878795074978     t=     2286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37642 E=    -119.118054822110     steps=  145 RMS= 0.75941E-02 Markov E=    -120.878795074978     t=     2286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37643 E=    -119.451761612204     steps=  186 RMS= 0.70732E-02 Markov E=    -120.878795074978     t=     2286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37644 E=    -119.876431621596     steps=   70 RMS= 0.72477E-02 Markov E=    -120.878795074978     t=     2286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37645 E=    -119.491516372193     steps=   73 RMS= 0.68628E-02 Markov E=    -120.878795074978     t=     2286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37646 E=    -120.858578636471     steps=   76 RMS= 0.73323E-02 Markov E=    -120.878795074978     t=     2286.4
guidesymopt> initial guidesym value for identity orientation=    -20.03027476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70733029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47517223     iterations=    13 aa      1.04874        0.499453         2.02653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34206766     iterations=    12 aa    -0.749992        0.897930       -0.935316E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70733029     iterations=    10 aa     0.305227        -2.48033         1.24008    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70733029     iterations=    19 aa    -0.278603        -2.35544         1.03124    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84647170     iterations=    19 aa     0.265282        -1.07712         1.83494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63647505     iterations=     7 aa    -0.123981        -2.09939         2.11506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54529374     iterations=    13 aa     -1.16732       -0.504463E-01     1.88720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54529374     iterations=    23 aa     -1.24057       -0.437884         2.39465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84647170     iterations=    14 aa     0.485138         2.21360        0.600961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70733029     iterations=    13 aa    -0.530488        -2.26192        0.922577    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84647170     iterations=    11 aa     0.498818        -1.08055         2.17068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52875356     iterations=    11 aa     0.921465       -0.472034        0.778741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15626681     iterations=     8 aa      2.98213       -0.504391       -0.179662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63647505     iterations=    12 aa     0.915364         1.56209         1.49359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97063854     iterations=     7 aa     0.318400        -1.64985        0.870180    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84647170     iterations=    17 aa    -0.845011         1.50555        -3.23710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98577928     iterations=     6 aa     -2.12345       -0.774507E-01     1.79450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70733029     iterations=    11 aa    -0.452202E-01     1.19403         1.99849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00432585     iterations=     8 aa      1.77242        -1.06930         1.07540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20146743     iterations=    14 aa     0.734285       -0.364847       -0.496701    
guidesymopt> BEST orientation guidesym value     -20.84647170     for aa     0.4988175304        -1.080549337         2.170675975     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8585786     RMS=    0.7332339773E-02
guidesymcheck> mean and sd:         0.4402031359        0.4272967048 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.9154469085        1.9154469085       -3.2927686785
      64        2.4680739754        2.4680739754       -3.9267390339
guidesymcheck> suggest replacing atom       64 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37647 E=     -119.0198748456 steps=   92 RMS= 0.71216E-02                               t=     2286.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37648 E=     -120.4652362028 steps=   52 RMS= 0.78933E-02                               t=     2286.6
guidesymcheck> mean and sd:         0.4413181588        0.3999697531 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6679260707        2.3366272333       -3.7816812609
      16        2.3892055792        2.5413645517       -3.7262766689
guidesymcheck> suggest replacing atom       16 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37649 E=     -119.4059129287 steps=   68 RMS= 0.66373E-02                               t=     2286.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37650 E=     -120.3104826156 steps=   63 RMS= 0.55311E-02                               t=     2286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37651 E=    -120.310566987226     steps=   57 RMS= 0.58093E-02 Markov E=    -120.858578636471     t=     2286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37652 E=    -120.616537497598     steps=  130 RMS= 0.66284E-02 Markov E=    -120.858578636471     t=     2286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37653 E=    -120.242288070477     steps=   68 RMS= 0.60415E-02 Markov E=    -120.858578636471     t=     2286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37654 E=    -119.982714502292     steps=  124 RMS= 0.68086E-02 Markov E=    -120.858578636471     t=     2286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37655 E=    -120.553358675467     steps=   64 RMS= 0.75008E-02 Markov E=    -120.858578636471     t=     2286.9
guidesymopt> initial guidesym value for identity orientation=    -20.17945805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00444073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41645835     iterations=    13 aa     -2.01464       -0.463433        0.699609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30851525     iterations=    25 aa     -3.00124         1.16152        0.258110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13950134     iterations=    17 aa     0.204447       -0.301988        0.780870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51345935     iterations=     9 aa    -0.467347        -1.27490         1.73340    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17778127     iterations=    18 aa     -1.05878        0.523765E-01    -1.59190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80716547     iterations=    14 aa     0.792909        -1.76561        -1.83016    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17778127     iterations=    12 aa    -0.794162E-01    -1.00697         1.24105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63420963     iterations=    27 aa      1.09686        -2.00186       -0.220778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46074679     iterations=    17 aa    -0.656898        0.937388       -0.232762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66594034     iterations=    11 aa     -2.29992        0.161267E-01     1.00000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66594034     iterations=     6 aa    -0.763897E-01     2.21194       -0.750608    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17778127     iterations=    17 aa     -1.03505       -0.385048E-01    -1.43550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28279028     iterations=    10 aa      1.12405        0.578625        -1.39663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51345935     iterations=     9 aa     -1.12862        0.519620        -1.14670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00444073     iterations=    10 aa      1.00042        0.266523       -0.555523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00444073     iterations=     9 aa     0.607986E-01     1.17704         1.71760    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17778127     iterations=    16 aa     -1.05590        0.401071E-01    -1.57126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63420963     iterations=    10 aa      2.33544       -0.431453        0.689957    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51345935     iterations=    12 aa    -0.917321         1.04632        -1.85674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63420963     iterations=    10 aa    -0.673858        -2.39954       -0.963378    
guidesymopt> BEST orientation guidesym value     -21.17778127     for aa     -1.058777409        0.5237650217E-01    -1.591902285     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5533587     RMS=    0.7500777129E-02
guidesymcheck> mean and sd:         0.4188110983        0.4240046778 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.6888040767        2.6888040767       -3.8220152352
guidesymcheck> mean and sd:         0.4070435778        0.3582440801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.2853155692        2.4843811238       -3.7703790845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37656 E=    -119.827519429305     steps=  105 RMS= 0.61410E-02 Markov E=    -120.553358675467     t=     2287.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37657 E=    -119.968370557834     steps=  121 RMS= 0.77865E-02 Markov E=    -120.553358675467     t=     2287.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37658 E=    -120.568460505315     steps=   67 RMS= 0.72458E-02 Markov E=    -120.553358675467     t=     2287.1
guidesymopt> initial guidesym value for identity orientation=    -20.15544769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20923131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31738844     iterations=     6 aa    -0.977265E-01    0.170577        -1.58317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14876535     iterations=    13 aa    -0.218573       -0.936333        0.913497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12870286     iterations=    17 aa      2.33871        -1.09210       -0.573529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31738844     iterations=     8 aa    -0.516245E-01    0.209254        -2.13787    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20923131     iterations=    14 aa     -1.21490         2.72674        -1.54373    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20923131     iterations=    13 aa     0.541479        0.835253        0.626859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17929068     iterations=     7 aa     -1.34067        -1.24653         2.04765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64356522     iterations=    16 aa      1.05715         1.36245         1.31846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68731315     iterations=    10 aa      2.39925         1.12387         1.22153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17105324     iterations=     7 aa     -2.18435        0.631650         1.48348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68731315     iterations=    10 aa     0.401598         1.00057        -1.99421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50035747     iterations=     6 aa      1.51738        -1.22918       -0.739228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50035747     iterations=    10 aa      1.51218        -1.23767       -0.745858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50035747     iterations=    13 aa     -1.19015        0.435716       -0.374627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64384606     iterations=    15 aa     0.698442       -0.752288        0.145539    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20923131     iterations=     9 aa      1.07974       -0.332673        -1.73203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17844088     iterations=    11 aa     -1.31163       -0.638164         1.62097    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20923131     iterations=    15 aa     -2.11197       -0.602696       -0.429045    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20923131     iterations=    10 aa     -1.53831         2.39268        -1.50741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64384606     iterations=    13 aa     0.725396       -0.727881        0.209981    
guidesymopt> BEST orientation guidesym value     -21.20923131     for aa     -2.111973196       -0.6026959546       -0.4290454096     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5684605     RMS=    0.7245815724E-02
guidesymcheck> mean and sd:         0.3874115491        0.3064002205 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8649887376        1.8649887376       -3.2241943228
guidesymcheck> mean and sd:         0.4033880700        0.3258999723 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6396527537        2.0728162135       -3.6981615501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37659 E=    -120.730558893998     steps=  106 RMS= 0.66758E-02 Markov E=    -120.568460505315     t=     2287.2
guidesymopt> initial guidesym value for identity orientation=    -20.18207834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10761986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51860415     iterations=     9 aa    -0.404342        -1.41451        -1.54905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53902941     iterations=     9 aa    -0.269039       -0.969391        -2.47552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00008710     iterations=    14 aa     0.360891E-01    0.886636        -1.54223    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36357907     iterations=    11 aa      1.62272         1.95887        0.757415    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10761986     iterations=     9 aa    -0.907742       -0.331248       -0.926145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68061017     iterations=     9 aa     0.624076       -0.696318       -0.186097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53902941     iterations=     7 aa     -2.33860        0.575672        0.263699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19396347     iterations=     8 aa    -0.755760        0.542873         1.93645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97253171     iterations=     6 aa      1.10796       -0.578067        -2.13835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00008710     iterations=    12 aa      2.30564         1.53012         1.14147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22402993     iterations=     8 aa     -1.52668        -1.25014         1.33574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49716256     iterations=    10 aa    -0.183847       -0.390698E-01    -1.01352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62597616     iterations=     7 aa     0.148136E-01    -1.35767        -1.60202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25921503     iterations=     9 aa     0.789804        -1.27662        0.287068    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10761986     iterations=     9 aa      1.06333         1.95309        0.244779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62597616     iterations=     6 aa      1.06701         1.36997         2.56248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54100273     iterations=    12 aa    -0.978688        0.210942E-01   -0.890715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00008710     iterations=    19 aa     0.583466        0.910052        -2.50894    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10761986     iterations=    14 aa    -0.675244       -0.639536       -0.171390    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10761986     iterations=    31 aa    -0.589984E-01   -0.993660         1.21959    
guidesymopt> BEST orientation guidesym value     -21.10761986     for aa    -0.6752444486       -0.6395362742       -0.1713896728     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7305589     RMS=    0.6675778495E-02
guidesymcheck> mean and sd:         0.4202069843        0.2872123783 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.2970646397        1.2970646397       -3.8576103100
guidesymcheck> mean and sd:         0.4368998333        0.3366720026 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37660 E=    -120.244577889134     steps=  130 RMS= 0.53143E-02 Markov E=    -120.730558893998     t=     2287.3
guidesymopt> initial guidesym value for identity orientation=    -20.13732978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18071304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21819497     iterations=    14 aa      2.38701       -0.877846        -1.26457    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21819497     iterations=    14 aa     0.991848        -3.20931        -1.46614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47884024     iterations=    10 aa     0.537008         1.11268       -0.224807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18071304     iterations=     8 aa      2.39180       -0.421965        0.609599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94179899     iterations=     9 aa     0.517363        -2.60029        0.965856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29301953     iterations=     9 aa    -0.262349        -1.18464       -0.151909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36982907     iterations=     8 aa     0.192169        0.932604E-01    -2.16065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72134215     iterations=    11 aa      1.24576        0.594503E-01     1.25114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60889514     iterations=    13 aa     -1.22435         2.09366       -0.553566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47884024     iterations=     9 aa     0.328337         1.18837        0.885068E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85442701     iterations=    14 aa     -1.53893         1.53121        0.154392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18071304     iterations=     8 aa     0.717769        -2.27550       -0.443395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18071304     iterations=     8 aa    -0.938697       -0.474553         2.38202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50261043     iterations=    24 aa    -0.499257        0.585630        -1.16654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44655461     iterations=    10 aa     0.414858         2.15416         1.42376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37677860     iterations=    15 aa     -1.56940        -1.10912        -1.98606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86371190     iterations=     7 aa    -0.187428       -0.979100        -1.27795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18071304     iterations=    11 aa     0.148907        0.907486        -1.73471    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21819497     iterations=     7 aa      2.01553        -2.05628        -1.50266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18071304     iterations=    12 aa     0.128505        0.904513        -1.69491    
guidesymopt> BEST orientation guidesym value     -21.21819497     for aa      2.387010419       -0.8778456480        -1.264571413     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2445779     RMS=    0.5314314067E-02
guidesymcheck> mean and sd:         0.4280767220        0.3521117351 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4456702234        0.3962275530 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.1766630470        2.4942998993       -2.8916773915
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37661 E=    -120.170999129821     steps=   55 RMS= 0.62730E-02 Markov E=    -120.244577889134     t=     2287.4
guidesymopt> initial guidesym value for identity orientation=    -20.09134876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06339173    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06339173     iterations=    11 aa    -0.636772       -0.720861       -0.815304E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66363577     iterations=     7 aa      1.19486        0.959581         2.14573    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29000957     iterations=     9 aa     -1.35298        -1.61596        -1.65570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75633053     iterations=     7 aa     -2.34195        0.130876        0.835002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38070344     iterations=    10 aa     0.421366         1.67099       -0.924216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67766831     iterations=    34 aa     -2.12535        0.909526        0.679782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81012808     iterations=    12 aa     -2.31555       -0.663916       -0.331161    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06339173     iterations=    13 aa    -0.787279       -0.570270       -0.487416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75633053     iterations=     9 aa     0.718182       -0.604412        0.255149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35992907     iterations=     7 aa    -0.199652        0.641612E-01     2.66756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29360784     iterations=     9 aa     -2.08985        -1.62612        0.470181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01506549     iterations=    10 aa     -2.38917        -1.79511        -1.25059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23983085     iterations=     7 aa    -0.932702         1.45746        0.925025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50675356     iterations=    10 aa     0.865438         2.91936        0.240076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23983085     iterations=     8 aa     0.152672         1.63863       -0.739720E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55694359     iterations=    13 aa     -1.59159       -0.374352        0.204779    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67766831     iterations=     8 aa     -2.52616       -0.430709         1.18827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37284739     iterations=     6 aa     0.565011         1.25446       -0.695184    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06339173     iterations=     9 aa    -0.745032       -0.617299       -0.367755    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50675356     iterations=    16 aa     -1.68642         2.70748        0.271311    
guidesymopt> BEST orientation guidesym value     -21.06339173     for aa    -0.6367717417       -0.7208610638       -0.8153039992E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1709991     RMS=    0.6273016002E-02
guidesymcheck> mean and sd:         0.4497307951        0.3687103086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9527752898        1.9527752898       -2.8755221919
guidesymcheck> mean and sd:         0.4332217545        0.3194626381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37662 E=    -119.952906746999     steps=   93 RMS= 0.70623E-02 Markov E=    -120.170999129821     t=     2287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37663 E=    -119.293330949879     steps=   69 RMS= 0.79208E-02 Markov E=    -120.170999129821     t=     2287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37664 E=    -119.804310446841     steps=   66 RMS= 0.65520E-02 Markov E=    -120.170999129821     t=     2287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37665 E=    -120.480380653272     steps=  105 RMS= 0.78547E-02 Markov E=    -120.170999129821     t=     2287.6
guidesymopt> initial guidesym value for identity orientation=    -20.20082895    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90872199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86297760     iterations=    14 aa    -0.323339         1.21925         1.81448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53244747     iterations=     8 aa    -0.529934        -1.91543         1.74958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27655230     iterations=     8 aa      1.36333         1.19066        -1.25616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48298433     iterations=     8 aa     0.480650        -1.86787        0.485283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82172155     iterations=    21 aa     0.802907         2.23947       -0.938465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53244747     iterations=    11 aa      1.49698       -0.321811       -0.489932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23718242     iterations=     7 aa    -0.124849        0.488820         2.34003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82172155     iterations=    11 aa     -1.79307         1.33099        0.435206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86297760     iterations=    11 aa      1.42970        -2.09223         1.46959    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11351943     iterations=     9 aa      2.34814       -0.682547        0.552362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53244747     iterations=    11 aa    -0.533998        -1.91270         1.74666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93456992     iterations=    10 aa      1.19134         1.81574        0.927830E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90872199     iterations=    11 aa     -1.00885       -0.482376       -0.646516    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31681015     iterations=    15 aa    -0.754735        -2.21242         1.00415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35232055     iterations=    12 aa    -0.377817         1.37486       -0.525169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90872199     iterations=     7 aa    -0.644545E-01    -1.18318         1.26468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33813588     iterations=     9 aa      1.75580        0.594069        -2.03991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82172155     iterations=    25 aa     0.325713         2.28141       -0.740749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53244747     iterations=     8 aa     -1.22911         1.35964        -1.38463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72628313     iterations=    15 aa     0.877922        0.134956         1.18722    
guidesymopt> BEST orientation guidesym value     -21.11351943     for aa      2.348140474       -0.6825469789        0.5523620071     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4803807     RMS=    0.7854656709E-02
guidesymcheck> mean and sd:         0.4145178639        0.3549069781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.8272465834        1.8272465834       -3.6728280246
guidesymcheck> mean and sd:         0.4128131890        0.3338416128 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37666 E=    -119.460803986986     steps=   80 RMS= 0.69162E-02 Markov E=    -120.480380653272     t=     2287.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37667 E=    -120.449919249747     steps=   57 RMS= 0.75880E-02 Markov E=    -120.480380653272     t=     2287.7
guidesymopt> initial guidesym value for identity orientation=    -20.16136083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78576083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22139249     iterations=     8 aa     -1.88944        -1.78785        0.373110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68497921     iterations=    12 aa      2.89087        -1.12674         1.70865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34184434     iterations=     8 aa      2.51366       -0.231051         1.86265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32048818     iterations=     8 aa    -0.121752       -0.445739       -0.153787E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35736965     iterations=     9 aa     -1.72963        0.519587         1.37253    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78576083     iterations=    10 aa    -0.538072       -0.959569        0.458427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32048818     iterations=    11 aa     0.260762         2.67103        0.101509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68497921     iterations=    10 aa     0.817453        0.703418       -0.162862    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81944663     iterations=    13 aa    -0.240201         2.31647        0.791043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67595411     iterations=    20 aa    -0.202684        -2.51417        0.790919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27862488     iterations=     9 aa     -1.28345       -0.474073         1.11400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70947046     iterations=    12 aa     0.395291         2.56205        -1.24349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70947046     iterations=     9 aa     -1.83580         1.23981       -0.155734    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04125930     iterations=     8 aa    -0.857564        0.909254E-02     1.62722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81944663     iterations=    29 aa      1.33308        -3.00983        -1.44420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67595411     iterations=    10 aa      1.38141        -2.46749         1.15634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20618502     iterations=     9 aa     -1.65437        -1.20160         1.17846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44747040     iterations=    24 aa     -1.06490        -1.26676         1.19004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59046372     iterations=    10 aa     -1.00255       -0.915935         2.46470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23730652     iterations=     7 aa     0.894091         2.59255        0.893880    
guidesymopt> BEST orientation guidesym value     -21.04125930     for aa    -0.8575637960        0.9092536522E-02     1.627220123     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4499192     RMS=    0.7588007529E-02
guidesymcheck> mean and sd:         0.4136007664        0.3392785133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4118798992        0.3497879577 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9496716751        2.6761501744       -3.6984234141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37668 E=    -120.450306804045     steps=   66 RMS= 0.70030E-02 Markov E=    -120.449919249747     t=     2287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37669 E=    -120.346447125020     steps=   55 RMS= 0.65940E-02 Markov E=    -120.450306804045     t=     2287.8
guidesymopt> initial guidesym value for identity orientation=    -20.29068706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73146538    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19352956     iterations=     8 aa     -2.01249       -0.818379        -1.39682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29678899     iterations=    11 aa     -1.62255        -2.08320        0.483335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52385854     iterations=     8 aa     0.856759E-01    0.171802        -2.42522    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74097468     iterations=     7 aa     0.133518         2.35960        -1.08617    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84974401     iterations=    18 aa    -0.895781       -0.328571        -1.10917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58911490     iterations=     6 aa      2.24527        0.292089        0.903050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71167693     iterations=    13 aa    -0.972499E-01    -2.17986        0.852564    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91980296     iterations=    12 aa      1.93228        -1.38907        0.215844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84974401     iterations=    18 aa      1.58532        -2.79463        -1.41145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17528738     iterations=    10 aa      1.57592        -1.12093         1.28351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53719816     iterations=    13 aa    -0.735407        -2.33642        0.589449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37138947     iterations=    10 aa      1.17861         1.40660        0.601596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71167693     iterations=    14 aa      1.14767        0.156826        -1.21557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84974401     iterations=    11 aa    -0.765593       -0.510602       -0.671454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28970636     iterations=    15 aa     -1.72624       -0.609517       -0.335158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58911490     iterations=    17 aa      1.56729        -1.42691       -0.929811E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74097468     iterations=    19 aa     -2.15453        -1.14643         1.21816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53719816     iterations=    16 aa     0.840975       -0.489383        -2.18458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84974401     iterations=    12 aa     0.673320         2.16031        0.344031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26911878     iterations=     7 aa     0.364735E-01    -2.25466        -1.62889    
guidesymopt> BEST orientation guidesym value     -20.91980296     for aa      1.932276141        -1.389070968        0.2158436834     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3464471     RMS=    0.6593970714E-02
guidesymcheck> mean and sd:         0.4389365716        0.3568520582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.9985538467        1.9985538467       -3.7691129340
guidesymcheck> mean and sd:         0.4280752447        0.3273163952 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37670 E=    -119.525910376406     steps=  217 RMS= 0.79990E-02 Markov E=    -120.346447125020     t=     2287.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37671 E=    -120.366865045756     steps=  125 RMS= 0.69901E-02 Markov E=    -120.346447125020     t=     2288.0
guidesymopt> initial guidesym value for identity orientation=    -20.24753307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73199686    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77524100     iterations=    14 aa      2.33838       -0.780647        0.504536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73199686     iterations=    14 aa      1.36970        -2.66622        -1.74551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43472269     iterations=    12 aa     0.159079        0.885861E-01    -2.56271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27003698     iterations=     7 aa     -2.66765        -1.09268         1.02263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64136876     iterations=    10 aa      2.39513       -0.471230        -1.08418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24018902     iterations=    16 aa      1.52476        -1.28276       -0.500597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64377217     iterations=    14 aa    -0.760038        -2.88554         1.49273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35973366     iterations=     8 aa    -0.872068         1.09427        0.175063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10308606     iterations=    15 aa     -1.98630       -0.155401        -1.38087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73199686     iterations=    13 aa      1.35763         1.52615        0.654989E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77524100     iterations=     8 aa    -0.152649E-01    0.797353        -1.28235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73199686     iterations=    12 aa     -1.20761       -0.160820E-01    -1.38330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63612777     iterations=    12 aa    -0.606743         2.33287        0.910535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35973366     iterations=     8 aa     -1.69587       -0.356212         1.93084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43472269     iterations=     7 aa    -0.156583        0.495770E-01     2.08214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58039350     iterations=     9 aa      1.09129       -0.156924        -2.24656    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55658405     iterations=     8 aa    -0.279674E-02     2.17287        -1.14516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72464220     iterations=    13 aa    -0.161036        0.869381       -0.875030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10308606     iterations=    11 aa    -0.373026         1.45773         1.24219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19081845     iterations=     9 aa      1.68826        -1.92807       -0.515710    
guidesymopt> BEST orientation guidesym value     -20.77524100     for aa      2.338376745       -0.7806470578        0.5045361100     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3668650     RMS=    0.6990080756E-02
guidesymcheck> mean and sd:         0.4658768664        0.3611505207 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4753241882        0.3957072389 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37672 E=    -119.859533940741     steps=   56 RMS= 0.73455E-02 Markov E=    -120.366865045756     t=     2288.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37673 E=    -119.858984033926     steps=   79 RMS= 0.74542E-02 Markov E=    -120.366865045756     t=     2288.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37674 E=    -119.459004415634     steps=   90 RMS= 0.75488E-02 Markov E=    -120.366865045756     t=     2288.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37675 E=    -119.931682583843     steps=  128 RMS= 0.58679E-02 Markov E=    -120.366865045756     t=     2288.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37676 E=    -119.695103667269     steps=  148 RMS= 0.69876E-02 Markov E=    -120.366865045756     t=     2288.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37677 E=    -120.769618546565     steps=   99 RMS= 0.73969E-02 Markov E=    -120.366865045756     t=     2288.4
guidesymopt> initial guidesym value for identity orientation=    -20.17296495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60757025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72183876     iterations=    19 aa     0.326860        -1.03185         1.79984    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72183876     iterations=    20 aa     -1.13864         2.24829         1.14610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72183876     iterations=    11 aa     0.431396         2.22571        0.526088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60757025     iterations=    19 aa     -1.23152         1.83008       -0.396201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02347711     iterations=    15 aa      3.05601         1.12115       -0.288062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19070979     iterations=    15 aa     0.944808         1.33332         1.42822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35734469     iterations=    13 aa      2.21293         1.54687        -1.89216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07127417     iterations=    10 aa     -2.27305        -1.24976        0.134841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08107293     iterations=     8 aa     0.726478         1.03213        -1.16082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07127417     iterations=     8 aa     0.259639        0.562275         1.59279    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72183876     iterations=    13 aa    -0.198996       -0.938301        0.861095    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72183876     iterations=    17 aa     0.883238         2.04828        0.294319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60757025     iterations=    15 aa     -2.27531       -0.600071E-01    0.724200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13147481     iterations=    14 aa     -1.43978         1.00526         1.07624    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72183876     iterations=    12 aa     -1.12490        0.590004        -2.49518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60757025     iterations=    19 aa     0.522943         2.43851        -1.19251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23111494     iterations=     9 aa    -0.136931       -0.492179       -0.337277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03194543     iterations=     9 aa     -1.38556       -0.617914         1.18601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18009518     iterations=     8 aa      2.04840       -0.897140       -0.694749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18343017     iterations=    16 aa      2.21719       -0.857205         1.64986    
guidesymopt> BEST orientation guidesym value     -20.72183876     for aa     -1.124897336        0.5900043280        -2.495182392     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7696185     RMS=    0.7396885294E-02
guidesymcheck> mean and sd:         0.4344164033        0.2739557639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4632189156        0.3159415528 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4630301501        1.9509923449       -3.5497513068
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37678 E=    -120.526303998582     steps=   73 RMS= 0.66801E-02 Markov E=    -120.769618546565     t=     2288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37679 E=    -120.300001944058     steps=  118 RMS= 0.76744E-02 Markov E=    -120.769618546565     t=     2288.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37680 E=    -120.748375605655     steps=   80 RMS= 0.74509E-02 Markov E=    -120.769618546565     t=     2288.6
guidesymopt> initial guidesym value for identity orientation=    -20.57352708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98307677    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98307677     iterations=    24 aa    -0.164376         2.33368        0.799719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23048928     iterations=     8 aa     -1.25176         2.70436       -0.753955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57710786     iterations=     9 aa      1.77365        0.628123        -1.73391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60355873     iterations=     9 aa     -1.25996         1.38035         2.30339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47339427     iterations=     7 aa      1.66442         2.11625        0.801813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62509852     iterations=     7 aa     0.354626        -1.94904        0.647897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62509852     iterations=    21 aa      1.19123        0.606962        -1.36487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36603024     iterations=    10 aa      1.29768         2.47976       -0.743464E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92571867     iterations=    10 aa     0.510371        -2.26753       -0.540479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69100455     iterations=    14 aa    -0.302340        -1.20162         1.01102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74086683     iterations=    12 aa     -1.02955       -0.925855         2.29612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35500287     iterations=     7 aa     -2.82611        0.143470        0.558161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82396093     iterations=     8 aa     -2.21794        0.730662       -0.863726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54730211     iterations=    15 aa     0.414069        -1.45555       -0.476775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46312917     iterations=    10 aa    -0.260249        -2.73407        0.229663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67260181     iterations=    11 aa      1.17056        0.729395        -1.60774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67295938     iterations=     7 aa     0.824812         2.98584        0.953042E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74086683     iterations=     9 aa     -1.12362       -0.104856         1.19623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92571867     iterations=    18 aa    -0.937044        0.132942         1.28405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46312917     iterations=     9 aa    -0.235469        0.436964         1.95160    
guidesymopt> BEST orientation guidesym value     -20.98307677     for aa    -0.8674949275       -0.4117463906       -0.8299121319     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7483756     RMS=    0.7450914855E-02
guidesymcheck> mean and sd:         0.4586387491        0.3016849341 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694525482        0.3226153674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37681 E=    -119.092725393930     steps=  192 RMS= 0.70493E-02 Markov E=    -120.748375605655     t=     2288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37682 E=    -118.969941291526     steps=   71 RMS= 0.62690E-02 Markov E=    -120.748375605655     t=     2288.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37683 E=    -120.923446414624     steps=   86 RMS= 0.76329E-02 Markov E=    -120.748375605655     t=     2288.8
guidesymopt> initial guidesym value for identity orientation=    -20.48871765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55724049    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78501669     iterations=    14 aa     0.680121       -0.645431       -0.266673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56771505     iterations=    14 aa     0.847533       -0.490553        0.711224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55724049     iterations=    20 aa      1.46687         2.70758        0.627857E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83511237     iterations=    17 aa    -0.303633E-01    -1.00718         1.30457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62191511     iterations=    13 aa     -1.75943        0.670030         1.32257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60942260     iterations=    16 aa     -1.58692        0.304966         2.21227    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92013736     iterations=    12 aa    -0.598307         1.05904         2.10288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74986420     iterations=    11 aa    -0.155812         1.20736         2.21653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78501669     iterations=    11 aa     0.645869       -0.683491       -0.367451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51159591     iterations=     8 aa    -0.355134E-01    -1.92307        0.361914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78501669     iterations=    10 aa     -2.29877       -0.512450E-01    0.690538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54650205     iterations=     7 aa      1.50579        0.499286        0.373967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47479756     iterations=    12 aa      1.57685         1.12819        0.527360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74986420     iterations=    11 aa     -2.16830       -0.409396       -0.323888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68921077     iterations=    10 aa    -0.943085        -1.02830        -2.10510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79056163     iterations=    10 aa    -0.867959        0.323373        0.880182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39140016     iterations=     8 aa     0.337466       -0.314908         2.23483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74986420     iterations=    11 aa     -1.12951        -1.96070        0.634200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40126273     iterations=     5 aa     0.528847        0.144359         1.29541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68921077     iterations=    11 aa    -0.787665        -1.08126        -1.91892    
guidesymopt> BEST orientation guidesym value     -20.92013736     for aa    -0.5983071964         1.059038061         2.102877426     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9234464     RMS=    0.7632868554E-02
guidesymcheck> mean and sd:         0.4570647194        0.3314954821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5992587162        1.5992587162       -3.5412222265
guidesymcheck> mean and sd:         0.4880983120        0.3945364991 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.6744729814        2.7361878417       -3.7602724980
      59        2.0091125662        3.1108077010       -3.7005900668
guidesymcheck> suggest replacing atom       59 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37684 E=     -120.0850502127 steps=   71 RMS= 0.62405E-02                               t=     2288.9
guidesymcheck> suggest replacing atom       16 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37685 E=     -120.0690425024 steps=   93 RMS= 0.76826E-02                               t=     2289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37686 E=    -120.167257775688     steps=   90 RMS= 0.73676E-02 Markov E=    -120.923446414624     t=     2289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37687 E=    -119.884350220665     steps=   71 RMS= 0.56278E-02 Markov E=    -120.923446414624     t=     2289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37688 E=    -120.611280043590     steps=   97 RMS= 0.78728E-02 Markov E=    -120.923446414624     t=     2289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37689 E=    -121.008197777812     steps=   63 RMS= 0.59565E-02 Markov E=    -120.923446414624     t=     2289.1
guidesymopt> initial guidesym value for identity orientation=    -20.44824302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51406097    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84119804     iterations=    13 aa    -0.297190        -2.21087        0.595668    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84119804     iterations=    13 aa      1.18618       -0.465141        -2.30545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66432466     iterations=    13 aa      1.81798        -1.42797        0.150203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66432466     iterations=    11 aa     -1.13340        -2.37626        -1.08902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47159010     iterations=    13 aa      1.60550        -1.78275         1.79273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55307408     iterations=    12 aa      1.85749        0.319084         2.38042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55522396     iterations=    10 aa      1.00395         1.58506        -1.19502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53932205     iterations=     7 aa     -2.29803       -0.478903        -1.61259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61893030     iterations=     9 aa     -2.41180       -0.689574         1.57051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39691188     iterations=    10 aa    -0.932551        -2.46245        0.152280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42324299     iterations=     9 aa    -0.933990         1.14417        -1.88193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49626953     iterations=    17 aa     -2.24370        -1.56968         1.44756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50403426     iterations=     8 aa     -1.17677       -0.814199        -1.70269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31218560     iterations=     9 aa     -2.40690        0.977834         1.12410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69967783     iterations=    14 aa      1.07894         1.95914        0.251111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51406097     iterations=    11 aa    -0.655345        -3.11852       -0.859933E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51406097     iterations=    11 aa      2.19608        -2.21646       -0.106558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55090024     iterations=    15 aa     0.148445        -2.07291       -0.847138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50403426     iterations=     9 aa     0.975815E-01     1.91091       -0.112516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32339816     iterations=    11 aa      1.80610        0.650432         2.05421    
guidesymopt> BEST orientation guidesym value     -20.84119804     for aa    -0.2971902324        -2.210865667        0.5956677710     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0081978     RMS=    0.5956473672E-02
guidesymcheck> mean and sd:         0.4872970251        0.3836130990 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0941303248        2.0941303248       -3.6830815222
guidesymcheck> mean and sd:         0.4740537832        0.3335479442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4916174074        1.7756501302       -3.5448535461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37690 E=    -119.306117449755     steps=   77 RMS= 0.56530E-02 Markov E=    -121.008197777812     t=     2289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37691 E=    -119.861902911067     steps=  107 RMS= 0.72361E-02 Markov E=    -121.008197777812     t=     2289.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37692 E=    -120.187367933626     steps=  122 RMS= 0.54070E-02 Markov E=    -121.008197777812     t=     2289.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37693 E=    -120.556550363126     steps=  171 RMS= 0.74560E-02 Markov E=    -121.008197777812     t=     2289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37694 E=    -120.010250009627     steps=   70 RMS= 0.55240E-02 Markov E=    -121.008197777812     t=     2289.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37695 E=    -120.413316324314     steps=  145 RMS= 0.76102E-02 Markov E=    -121.008197777812     t=     2289.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37696 E=    -120.644400810429     steps=  104 RMS= 0.60844E-02 Markov E=    -121.008197777812     t=     2289.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37697 E=    -119.008747452844     steps=  103 RMS= 0.69517E-02 Markov E=    -121.008197777812     t=     2289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37698 E=    -121.006223499058     steps=   55 RMS= 0.70457E-02 Markov E=    -121.008197777812     t=     2289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37699 E=    -120.133855155642     steps=   85 RMS= 0.75539E-02 Markov E=    -121.006223499058     t=     2289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37700 E=    -120.111242213701     steps=   78 RMS= 0.51880E-02 Markov E=    -121.006223499058     t=     2289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37701 E=    -120.059300077476     steps=   78 RMS= 0.52328E-02 Markov E=    -121.006223499058     t=     2289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37702 E=    -120.446879920814     steps=   68 RMS= 0.34283E-02 Markov E=    -121.006223499058     t=     2289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37703 E=    -118.544987625700     steps=   71 RMS= 0.79569E-02 Markov E=    -121.006223499058     t=     2289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37704 E=    -121.005331128653     steps=   88 RMS= 0.69056E-02 Markov E=    -121.006223499058     t=     2290.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37705 E=    -120.510969628996     steps=  111 RMS= 0.60917E-02 Markov E=    -121.005331128653     t=     2290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37706 E=    -120.028401631842     steps=   82 RMS= 0.63160E-02 Markov E=    -121.005331128653     t=     2290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37707 E=    -119.285265678346     steps=   79 RMS= 0.76984E-02 Markov E=    -121.005331128653     t=     2290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37708 E=    -120.004674782542     steps=   86 RMS= 0.64864E-02 Markov E=    -121.005331128653     t=     2290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37709 E=    -121.006108024797     steps=   69 RMS= 0.67745E-02 Markov E=    -121.005331128653     t=     2290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37710 E=    -119.698430993106     steps=   90 RMS= 0.56179E-02 Markov E=    -121.006108024797     t=     2290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37711 E=    -119.924472436663     steps=  114 RMS= 0.63813E-02 Markov E=    -121.006108024797     t=     2290.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37712 E=    -119.326664223564     steps=   77 RMS= 0.58438E-02 Markov E=    -121.006108024797     t=     2290.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37713 E=    -120.920074703920     steps=   81 RMS= 0.63236E-02 Markov E=    -121.006108024797     t=     2290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37714 E=    -120.936702903551     steps=   59 RMS= 0.58965E-02 Markov E=    -121.006108024797     t=     2290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37715 E=    -121.005909061760     steps=  100 RMS= 0.68165E-02 Markov E=    -121.006108024797     t=     2290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37716 E=    -119.651926651809     steps=   82 RMS= 0.76762E-02 Markov E=    -121.005909061760     t=     2290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37717 E=    -120.142624991088     steps=  102 RMS= 0.76655E-02 Markov E=    -121.005909061760     t=     2290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37718 E=    -120.133280958199     steps=   89 RMS= 0.61763E-02 Markov E=    -121.005909061760     t=     2290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37719 E=    -119.269109909021     steps=  105 RMS= 0.72732E-02 Markov E=    -121.005909061760     t=     2290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37720 E=    -120.769485085074     steps=  101 RMS= 0.65490E-02 Markov E=    -121.005909061760     t=     2290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37721 E=    -120.361755815023     steps=  108 RMS= 0.79475E-02 Markov E=    -121.005909061760     t=     2290.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37722 E=    -121.003747123713     steps=   77 RMS= 0.67448E-02 Markov E=    -121.005909061760     t=     2290.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.38081891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78800779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56745863     iterations=     8 aa      2.02899       -0.366957        0.850379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51801894     iterations=    11 aa      2.03538       -0.890214         1.32923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51652804     iterations=    11 aa    -0.321875E-01   -0.801561        -1.60299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44124861     iterations=     5 aa      2.40529        0.734318        0.377089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62791395     iterations=    13 aa      1.40119        0.205964        0.116467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34259507     iterations=    12 aa    -0.306214        0.296572         1.30734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69514306     iterations=     8 aa     -2.30735       -0.871082        0.981653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50866309     iterations=    20 aa     0.645790         1.75171       -0.810365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03465339     iterations=    17 aa     0.477633        0.842098        0.318284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78800779     iterations=    18 aa    -0.568801       -0.738715        0.236536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20866423     iterations=     8 aa     -1.47774        0.984478        -1.70188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39275152     iterations=     8 aa     0.459313        -1.52042        0.594100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78800779     iterations=    10 aa      1.93342         1.10646       -0.295081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42229873     iterations=     8 aa      2.81142        -1.35200       -0.962041E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51801894     iterations=     7 aa    -0.980610        0.865162         1.31167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50866309     iterations=    10 aa     -1.68198       -0.685446        -2.23594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43600978     iterations=     7 aa     0.218532         1.22145        0.187868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34371914     iterations=    15 aa    -0.373013        0.333534         1.50996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55066916     iterations=     8 aa      2.44891        0.700772         1.05378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85365535     iterations=    17 aa    -0.738426        -2.18178        0.844892    
guidesymopt> BEST orientation guidesym value     -21.03465339     for aa     0.4776331245        0.8420977927        0.3182842639     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0037471     RMS=    0.6744762215E-02
guidesymcheck> mean and sd:         0.4525368399        0.3329964326 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4635305997        0.3711142312 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9428919917        3.2715848914       -3.7029059858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37723 E=    -120.590782853255     steps=   83 RMS= 0.72729E-02 Markov E=    -121.003747123713     t=     2291.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37724 E=    -121.006577314599     steps=   92 RMS= 0.50256E-02 Markov E=    -121.003747123713     t=     2291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37725 E=    -120.114550840857     steps=  108 RMS= 0.79268E-02 Markov E=    -121.006577314599     t=     2291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37726 E=    -120.636397898319     steps=   97 RMS= 0.76249E-02 Markov E=    -121.006577314599     t=     2291.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37727 E=    -119.415329165247     steps=  110 RMS= 0.69027E-02 Markov E=    -121.006577314599     t=     2291.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37728 E=    -120.066072827593     steps=   93 RMS= 0.75619E-02 Markov E=    -121.006577314599     t=     2291.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37729 E=    -120.046493643694     steps=  164 RMS= 0.68565E-02 Markov E=    -121.006577314599     t=     2291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37730 E=    -120.260313002306     steps=  102 RMS= 0.74161E-02 Markov E=    -121.006577314599     t=     2291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37731 E=    -119.676156419185     steps=   76 RMS= 0.67667E-02 Markov E=    -121.006577314599     t=     2291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37732 E=    -119.522885264354     steps=  194 RMS= 0.66567E-02 Markov E=    -121.006577314599     t=     2291.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37733 E=    -120.164655314609     steps=   61 RMS= 0.79994E-02 Markov E=    -121.006577314599     t=     2291.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37734 E=    -119.443631119552     steps=  121 RMS= 0.76828E-02 Markov E=    -121.006577314599     t=     2291.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37735 E=    -121.008247561247     steps=   71 RMS= 0.73403E-02 Markov E=    -121.006577314599     t=     2291.8
guidesymopt> initial guidesym value for identity orientation=    -20.36289500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81461853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77257287     iterations=    26 aa     -1.89425         1.18492        0.544314E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55317738     iterations=     6 aa     0.389210        -1.89841        0.138053    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85291710     iterations=     9 aa     -1.25559        -1.82980        0.552502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77257287     iterations=     9 aa     0.936857       -0.109951        0.913520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29165740     iterations=     9 aa    -0.258451E-01   -0.433879         1.06788    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55317738     iterations=    11 aa    -0.799210        -1.82927       -0.671719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47249838     iterations=    12 aa     0.762180         1.03776       -0.982924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81461853     iterations=    17 aa     0.916343        -1.00594         2.71600    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01032597     iterations=     8 aa      1.13881       -0.297651        -2.03414    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01032597     iterations=    11 aa     0.774853        -2.30278         1.08542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63583112     iterations=     6 aa     -1.68681       -0.192718        -2.44746    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01032597     iterations=    14 aa      1.03147        0.152398        -1.31745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21701244     iterations=     8 aa      2.03326       -0.290762        0.228796E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55157726     iterations=    10 aa     0.821584        0.673074E-01     1.63714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85291710     iterations=     9 aa      1.01649       -0.255935E-01   -0.929048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38093883     iterations=     9 aa     -1.29028        0.490363         1.32628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54324731     iterations=     8 aa     -1.72149        0.165414       -0.254452    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52301827     iterations=     8 aa     -1.13739         2.52315       -0.392365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43366275     iterations=     6 aa     -1.81309        0.267670       -0.714051E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65218132     iterations=    11 aa      2.10602       -0.298558        0.577124    
guidesymopt> BEST orientation guidesym value     -21.01032597     for aa      1.031466906        0.1523981313        -1.317446958     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0082476     RMS=    0.7340275566E-02
guidesymcheck> mean and sd:         0.4509418200        0.3275889666 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4610988532        0.3700102684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.0257825235        3.3525106197       -3.6835687240
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37736 E=    -120.945996629740     steps=   65 RMS= 0.65776E-02 Markov E=    -121.008247561247     t=     2291.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37737 E=    -120.576236690338     steps=   64 RMS= 0.62549E-02 Markov E=    -121.008247561247     t=     2291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37738 E=    -120.274590340665     steps=   74 RMS= 0.72156E-02 Markov E=    -121.008247561247     t=     2291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37739 E=    -120.253649164795     steps=  120 RMS= 0.58930E-02 Markov E=    -121.008247561247     t=     2292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37740 E=    -120.117703965016     steps=   83 RMS= 0.73920E-02 Markov E=    -121.008247561247     t=     2292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37741 E=    -121.006651874033     steps=   70 RMS= 0.67130E-02 Markov E=    -121.008247561247     t=     2292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37742 E=    -119.767482560849     steps=  114 RMS= 0.69539E-02 Markov E=    -121.006651874033     t=     2292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37743 E=    -120.510343220693     steps=   55 RMS= 0.59521E-02 Markov E=    -121.006651874033     t=     2292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37744 E=    -119.280606291770     steps=  161 RMS= 0.66456E-02 Markov E=    -121.006651874033     t=     2292.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37745 E=    -120.334400468078     steps=  114 RMS= 0.76822E-02 Markov E=    -121.006651874033     t=     2292.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37746 E=    -120.449001409740     steps=   72 RMS= 0.44714E-02 Markov E=    -121.006651874033     t=     2292.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37747 E=    -120.944408386347     steps=   85 RMS= 0.67906E-02 Markov E=    -121.006651874033     t=     2292.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37748 E=    -121.004751467731     steps=   64 RMS= 0.61594E-02 Markov E=    -121.006651874033     t=     2292.5
guidesymopt> initial guidesym value for identity orientation=    -20.35909352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77390536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60466282     iterations=    12 aa      1.11539       -0.807263         1.60344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57472897     iterations=     8 aa     -1.01899       -0.351598         2.08698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52926231     iterations=    13 aa    -0.226700         2.53325       -0.610773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57428716     iterations=    15 aa     0.568576        -1.01691        0.156241    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79391520     iterations=    16 aa    -0.149364       -0.976598         1.16698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57472897     iterations=    20 aa      2.44351        0.390940        0.945241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69934466     iterations=    11 aa     -2.32117       -0.470594        0.824301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69934466     iterations=    11 aa     -1.96986        -1.74711         1.25146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69574279     iterations=    11 aa    -0.618181E-01     1.20448        -1.58883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52336809     iterations=    22 aa     -2.38611       -0.854964         1.27657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45433670     iterations=    12 aa     0.306133       -0.631635        0.112293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52926231     iterations=    12 aa    -0.249419       -0.822585        -2.08835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77390536     iterations=     9 aa      2.03431        -1.52103        -1.26891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63276280     iterations=    13 aa     0.603250         1.58545         1.81016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36154320     iterations=     7 aa      2.03959        0.719530        0.157038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40017156     iterations=    10 aa     -1.25925         1.50214         1.64423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52584219     iterations=    11 aa     0.453229        -1.30296        0.236363    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05487074     iterations=    17 aa    -0.376874         1.08046         1.90089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69934466     iterations=    14 aa     0.795055       -0.452103        0.129040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43684172     iterations=    14 aa     0.285111         1.30342        -1.06727    
guidesymopt> BEST orientation guidesym value     -21.05487074     for aa    -0.3768744447         1.080458878         1.900891850     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0047515     RMS=    0.6159438834E-02
guidesymcheck> mean and sd:         0.4541221369        0.3443122000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5163438200        1.5163438200       -3.6961397656
guidesymcheck> mean and sd:         0.4649779521        0.3750781556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9283706904        3.4447145104       -3.6961397656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37749 E=    -119.710355779656     steps=  109 RMS= 0.78166E-02 Markov E=    -121.004751467731     t=     2292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37750 E=    -120.380269254489     steps=   93 RMS= 0.66542E-02 Markov E=    -121.004751467731     t=     2292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37751 E=    -119.238469043151     steps=  114 RMS= 0.61944E-02 Markov E=    -121.004751467731     t=     2292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37752 E=    -120.514797212579     steps=   80 RMS= 0.73749E-02 Markov E=    -121.004751467731     t=     2292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37753 E=    -120.314057205067     steps=  122 RMS= 0.59422E-02 Markov E=    -121.004751467731     t=     2292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37754 E=    -119.370955687248     steps=  101 RMS= 0.74500E-02 Markov E=    -121.004751467731     t=     2292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37755 E=    -121.004380352661     steps=   54 RMS= 0.72076E-02 Markov E=    -121.004751467731     t=     2292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37756 E=    -119.617555315035     steps=   96 RMS= 0.75085E-02 Markov E=    -121.004380352661     t=     2292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37757 E=    -120.947044242777     steps=   62 RMS= 0.55146E-02 Markov E=    -121.004380352661     t=     2293.0
guidesymopt> initial guidesym value for identity orientation=    -20.18198742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61443050    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61443050     iterations=    21 aa    -0.426103       -0.856016        0.584992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47546125     iterations=    18 aa     -1.33906         1.39041        -1.24066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36945853     iterations=    34 aa     -1.27333         1.74411       -0.648588E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36601518     iterations=    11 aa     0.613211E-01   -0.504594        -1.87579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47546125     iterations=     8 aa     -1.74523       -0.100738       -0.204915E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24934057     iterations=    10 aa     0.779624        -2.26685        0.515211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42641775     iterations=    13 aa     -2.00548        -1.29827        -1.49249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20615314     iterations=    11 aa    -0.351181E-01    0.172514        0.355584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54497338     iterations=    17 aa     -1.99849        0.985567        0.204980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29049641     iterations=     6 aa     0.287163        -1.71187         2.46515    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79948551     iterations=    10 aa     -1.17931        -1.86073        0.170173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54497338     iterations=    12 aa     -2.23675        0.390432        0.512007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64764945     iterations=     9 aa      1.03260       -0.188529        -1.15106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42641775     iterations=    10 aa     0.203433         1.17624       -0.787404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07356066     iterations=    20 aa     -1.56562       -0.683773        0.371327E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42113392     iterations=    16 aa    -0.803259        -1.10576        -1.68298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62233611     iterations=    10 aa     -1.07414        0.188925        0.847428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24121391     iterations=    12 aa     0.585274         1.48243        0.104675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24121391     iterations=    14 aa    -0.228630         1.65197        0.895051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61443050     iterations=    10 aa      2.13614        -1.66890        -1.37005    
guidesymopt> BEST orientation guidesym value     -20.79948551     for aa     -1.179313505        -1.860726390        0.1701730843     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9470442     RMS=    0.5514607690E-02
guidesymcheck> mean and sd:         0.4823379836        0.3642943821 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670863073        0.3366529529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6900083991        3.1707672159       -3.4002184461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37758 E=    -120.314580490322     steps=   67 RMS= 0.70493E-02 Markov E=    -120.947044242777     t=     2293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37759 E=    -120.407326862734     steps=   81 RMS= 0.73438E-02 Markov E=    -120.947044242777     t=     2293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37760 E=    -120.235443329716     steps=   60 RMS= 0.79152E-02 Markov E=    -120.947044242777     t=     2293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37761 E=    -120.942420854538     steps=   61 RMS= 0.62702E-02 Markov E=    -120.947044242777     t=     2293.2
guidesymopt> initial guidesym value for identity orientation=    -20.21555448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61507220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54676392     iterations=    22 aa     -1.85926         1.22442        0.729936E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61507220     iterations=    16 aa      1.05033       -0.992680         2.83334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29392008     iterations=    10 aa      2.39485        0.828996        0.389612    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61507220     iterations=    24 aa     -1.65957         2.12826         1.36475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42282175     iterations=     9 aa     -1.17687         1.59307        0.374752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31840859     iterations=    11 aa    -0.121274        0.585714E-02    -1.67141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45050863     iterations=     7 aa     -1.64156       -0.261530        -2.37753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54676392     iterations=    12 aa      1.07856         2.42065        -1.27263    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63324321     iterations=     9 aa     -1.31123        -2.26046        -1.51800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01906210     iterations=    12 aa     -1.21720       -0.176836        -2.49944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32657634     iterations=    10 aa    -0.468455E-01    -1.81695        -2.37570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11091027     iterations=     7 aa      2.27613        0.631563        0.568459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36021811     iterations=    15 aa     0.649088       -0.296825        0.651240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31804580     iterations=    19 aa     -1.50228        -1.00308        -1.38745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29392008     iterations=     9 aa    -0.618091        0.217929       -0.384578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54676392     iterations=    16 aa     -2.09959        0.791433        0.314761    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63324321     iterations=    12 aa      1.39911         2.45704         1.64082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32657634     iterations=    11 aa      1.19880       -0.554051       -0.533235    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81343036     iterations=     7 aa    -0.911120        -2.02799        0.339542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29420993     iterations=     7 aa    -0.470392E-01   -0.728122       -0.791382    
guidesymopt> BEST orientation guidesym value     -20.81343036     for aa    -0.9111199933        -2.027987420        0.3395417328     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9424209     RMS=    0.6270245714E-02
guidesymcheck> mean and sd:         0.4829316610        0.3597446025 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4696623308        0.3369914394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6722782170        3.1575922813       -3.4070226148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37762 E=    -118.842410531945     steps=  121 RMS= 0.68927E-02 Markov E=    -120.942420854538     t=     2293.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37763 E=    -120.944136533487     steps=   67 RMS= 0.75286E-02 Markov E=    -120.942420854538     t=     2293.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37764 E=    -119.673396321170     steps=   77 RMS= 0.70945E-02 Markov E=    -120.944136533487     t=     2293.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37765 E=    -119.794390370338     steps=  143 RMS= 0.73689E-02 Markov E=    -120.944136533487     t=     2293.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37766 E=    -120.143926998920     steps=   88 RMS= 0.62732E-02 Markov E=    -120.944136533487     t=     2293.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37767 E=    -120.946241961306     steps=   58 RMS= 0.60869E-02 Markov E=    -120.944136533487     t=     2293.5
guidesymopt> initial guidesym value for identity orientation=    -20.23361982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63544630    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65224948     iterations=    23 aa      2.21003        0.546567         1.03308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63544630     iterations=    12 aa      1.50054         1.60270        0.256643E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65224948     iterations=    11 aa     -1.16112       -0.397192         1.75123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63544630     iterations=    12 aa     -1.08184        0.177884        -1.75269    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81170513     iterations=    16 aa      1.02687        -1.06491        -2.91092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63544630     iterations=    11 aa      2.16809        0.622595       -0.569530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06868808     iterations=     8 aa     0.876387         2.16047         1.93436    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81170513     iterations=     9 aa     -1.13830        -1.89611        0.215688    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81170513     iterations=    12 aa     0.952918E-01    0.996540         1.17748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65224948     iterations=     9 aa     -1.02777        0.315383        0.639038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24109669     iterations=    12 aa    -0.261735E-01    -2.99741       -0.534526E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43631322     iterations=    10 aa      1.07846       -0.660882         1.19722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31380134     iterations=     9 aa     -2.26427       -0.169162        -1.50659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48617479     iterations=    21 aa      3.08327        -1.06743        0.946316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63544630     iterations=    14 aa    -0.840128       -0.462369       -0.539939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65224948     iterations=    10 aa     -1.12368        -2.29730        -1.46050    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81170513     iterations=    14 aa     -2.26508       -0.408963       -0.713555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44662979     iterations=     7 aa     0.833843         1.34775         1.53881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29332434     iterations=    10 aa    -0.142813        -1.25098         2.34558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03623478     iterations=     9 aa     -1.31263       -0.244238E-01    -2.67499    
guidesymopt> BEST orientation guidesym value     -20.81170513     for aa      1.026869814        -1.064909154        -2.910923209     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9462420     RMS=    0.6086931209E-02
guidesymcheck> mean and sd:         0.4733788239        0.3369997552 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6073815060        1.6073815060       -3.4015814074
guidesymcheck> mean and sd:         0.4848035565        0.3613992380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37768 E=    -120.947304872119     steps=   58 RMS= 0.45946E-02 Markov E=    -120.946241961306     t=     2293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37769 E=    -120.946793225190     steps=   75 RMS= 0.64643E-02 Markov E=    -120.947304872119     t=     2293.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37770 E=    -120.207604486646     steps=   71 RMS= 0.71818E-02 Markov E=    -120.946793225190     t=     2293.7
guidesymopt> initial guidesym value for identity orientation=    -20.14093545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37777319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44345564     iterations=    15 aa     0.124381E-01    -1.06346        -1.70835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17310166     iterations=    11 aa      2.02019        -1.04943        -1.46774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07209661     iterations=     7 aa    -0.344745       -0.373235         1.45837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16683176     iterations=    11 aa    -0.447907E-01    0.204847E-01   -0.961551    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57980269     iterations=    12 aa    -0.845006        0.928802         2.53915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31591140     iterations=    13 aa      2.24403       -0.621599        0.465779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38050314     iterations=    15 aa     0.720663       -0.818572         2.33909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19966984     iterations=    10 aa     -1.83514       -0.556682        -2.50636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37777319     iterations=     9 aa     -1.19117        0.255330        -1.31884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17813358     iterations=     6 aa    -0.958054         2.24814        -1.04352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13613611     iterations=     7 aa     0.479902       -0.542119        0.737494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32904586     iterations=    12 aa      2.12806        0.732018       -0.530364    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57980269     iterations=    17 aa    -0.397987        -2.25278        0.520391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32904586     iterations=    12 aa     -1.05743        0.885897        -2.69938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07209661     iterations=     9 aa     0.634825         2.86290        0.660754    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57980269     iterations=    13 aa     0.866150        0.374564       -0.931984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31591140     iterations=    11 aa     -1.82403        -2.17450        -1.29803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37409965     iterations=    12 aa     0.112777         1.23720       -0.678925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07209661     iterations=    10 aa    -0.463553       -0.534656E-02   -0.137376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13775084     iterations=    11 aa     -2.62103        -1.50958       -0.164886    
guidesymopt> BEST orientation guidesym value     -20.57980269     for aa    -0.3979870613        -2.252784637        0.5203909838     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2076045     RMS=    0.7181753292E-02
guidesymcheck> mean and sd:         0.4840706989        0.3596871601 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4756485148        0.3758586783 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9093778839        2.8891880076       -2.8622836627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37771 E=    -119.990784259875     steps=  108 RMS= 0.66852E-02 Markov E=    -120.207604486646     t=     2293.8
guidesymopt> initial guidesym value for identity orientation=    -20.07434201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64127681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19787862     iterations=    11 aa      1.77635        -1.16949         1.19162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94630668     iterations=     6 aa    -0.782128        -1.58996         1.09010    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64127681     iterations=    12 aa     0.747934       -0.570689       -0.955074E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31853529     iterations=    16 aa    -0.785828E-01     2.09753        0.929573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32212759     iterations=     8 aa     -2.01588        -1.32159       -0.741545E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93237791     iterations=    10 aa     -2.85843         1.14854        0.536692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32212759     iterations=    15 aa      1.98830        -2.22067         1.14042    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64127681     iterations=     8 aa    -0.785670         2.14957       -0.676025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35582604     iterations=    18 aa     -1.94474        0.146623        0.458084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39829720     iterations=    18 aa     -2.13378       -0.926918       -0.621821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94630668     iterations=    13 aa     -1.00910         1.98431        -2.04850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35582604     iterations=    11 aa      1.21995       -0.175522        0.480653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32212759     iterations=    10 aa     -2.15607         1.77958        -1.04632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40002296     iterations=    13 aa     -2.77212        -1.64003        -1.69096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92733272     iterations=     6 aa      1.64964       -0.360265E-01   -0.889972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39829720     iterations=     8 aa     -1.90994        -1.25814       -0.445964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32212759     iterations=    11 aa     0.509544        -2.61602        0.912156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94630668     iterations=     7 aa     0.985743         1.18735        0.791135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38847700     iterations=     7 aa    -0.134290        -1.67126         2.18261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06712863     iterations=    15 aa      1.83986         2.14105        0.373514    
guidesymopt> BEST orientation guidesym value     -20.64127681     for aa    -0.7856699279         2.149571540       -0.6760247934     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9907843     RMS=    0.6685238721E-02
guidesymcheck> mean and sd:         0.4717540876        0.3486713211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6114765112        1.6114765112       -3.6977343442
guidesymcheck> mean and sd:         0.4410105580        0.3305879608 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.4331029222        2.4180495376       -3.5457702495
      17        1.6114765112        1.7160188685       -2.9825386550
guidesymcheck> suggest replacing atom       17 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37772 E=     -119.9809074728 steps=   73 RMS= 0.54208E-02                               t=     2293.9
guidesymcheck> suggest replacing atom       47 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37773 E=     -119.8124545259 steps=  118 RMS= 0.68105E-02                               t=     2293.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37774 E=    -119.425293046884     steps=   94 RMS= 0.77137E-02 Markov E=    -119.990784259875     t=     2294.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37775 E=    -120.627263635553     steps=  169 RMS= 0.65269E-02 Markov E=    -119.990784259875     t=     2294.1
guidesymopt> initial guidesym value for identity orientation=    -20.49729612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63739803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38288969     iterations=     6 aa    -0.558745E-01   -0.795709         2.75207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26686454     iterations=     7 aa    -0.415178        -2.84130       -0.534636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28847992     iterations=    14 aa      1.71521       -0.552608       -0.443454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36187029     iterations=    26 aa      1.62267       -0.499525       -0.658043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55077833     iterations=    11 aa     0.114484E-01    -1.88836        0.156483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54543846     iterations=    13 aa     -1.58748        -1.61719        -1.30207    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46323061     iterations=    11 aa    -0.881835         1.24058        0.743587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33747195     iterations=     9 aa     -1.15380        -1.11090         1.97594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49751291     iterations=    12 aa    -0.431467        -1.09552        0.457983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30340131     iterations=    13 aa     -2.36033         1.50699        0.979707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59653367     iterations=     7 aa     0.360013        -2.33445       -0.637172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33798716     iterations=    14 aa     -2.10551        -2.09691        0.870039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33798716     iterations=     9 aa     -1.76268        -2.50919        0.896700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17263504     iterations=     9 aa     -2.01844        -1.11712         2.20478    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72032553     iterations=    21 aa    -0.248071        -2.19034        0.672805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33747195     iterations=     9 aa      1.68344       -0.767631       -0.172367E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33929767     iterations=    10 aa    -0.665170         1.80871        0.461720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54543846     iterations=    17 aa      2.36963       -0.700900E-01     1.46756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64678658     iterations=     9 aa     0.743535        0.790341         1.99603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30340131     iterations=     5 aa      2.45514        0.902740       -0.747248    
guidesymopt> BEST orientation guidesym value     -20.72032553     for aa    -0.2480707217        -2.190342007        0.6728049272     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6272636     RMS=    0.6526879880E-02
guidesymcheck> mean and sd:         0.5056207186        0.3425780355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4784238259        0.3183999462 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37776 E=    -119.976775602425     steps=  101 RMS= 0.62741E-02 Markov E=    -120.627263635553     t=     2294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37777 E=    -119.052112738748     steps=   92 RMS= 0.70103E-02 Markov E=    -120.627263635553     t=     2294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37778 E=    -120.586512275420     steps=  124 RMS= 0.74346E-02 Markov E=    -120.627263635553     t=     2294.3
guidesymopt> initial guidesym value for identity orientation=    -20.13010520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99204482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12130503     iterations=     6 aa    -0.595601         1.52940        0.390333E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89707082     iterations=    19 aa    -0.155332       -0.902564        -1.95204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29341150     iterations=     8 aa     -1.59140       -0.326905E-01   -0.188303E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99204482     iterations=     9 aa    -0.831606       -0.570584       -0.309799    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99204482     iterations=    14 aa      2.14710        0.501545       -0.623637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24864891     iterations=    14 aa     0.715721        -1.60361        -1.07464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26313476     iterations=    11 aa    -0.274263        -2.85835       -0.590053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73196064     iterations=    16 aa      2.18840        0.532268E-01    0.814785    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16231497     iterations=    11 aa     0.223483        -2.82955       -0.681968E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61271318     iterations=     9 aa     -1.25666        -1.67219        0.170936E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26313476     iterations=    12 aa    -0.258898        0.390530       -0.799819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26732166     iterations=    14 aa     0.410451E-01    -1.86705       -0.144223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89707082     iterations=    16 aa     0.538442       -0.547745       -0.167791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28171369     iterations=    15 aa     -1.72126        0.768428       -0.324682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17238389     iterations=     8 aa     0.329340        -2.59030        -1.53422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28171369     iterations=     6 aa     0.999722       -0.867585       -0.910298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70913956     iterations=    14 aa     0.245596        0.735520        0.788717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89707082     iterations=    10 aa     0.395864E-01   -0.854912        -1.54890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89707082     iterations=     6 aa    -0.644049         2.36442       -0.557707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38925327     iterations=    16 aa    -0.131690         3.06907        0.167065    
guidesymopt> BEST orientation guidesym value     -20.99204482     for aa      2.147104192        0.5015454211       -0.6236373767     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5865123     RMS=    0.7434636434E-02
guidesymcheck> mean and sd:         0.4215240704        0.3091333705 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4190914673        0.3341502597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5171628731        1.7886367874       -3.4245029272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37779 E=    -119.943946823457     steps=   69 RMS= 0.62124E-02 Markov E=    -120.586512275420     t=     2294.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37780 E=    -120.578424831746     steps=   54 RMS= 0.61965E-02 Markov E=    -120.586512275420     t=     2294.4
guidesymopt> initial guidesym value for identity orientation=    -20.18446287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06607627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15513785     iterations=     9 aa      1.83904        -1.36931       -0.875973    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06607627     iterations=    10 aa    -0.628451       -0.797387        0.291916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73077922     iterations=    25 aa     -1.28679        -2.02108        0.966964E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58948803     iterations=    16 aa     0.595284       -0.766736       -0.688965E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06607627     iterations=    13 aa    -0.538903         2.33396         1.15313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80260844     iterations=    12 aa    -0.719913        -2.33565        -1.36773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73077922     iterations=    17 aa     -2.34184         1.70601        -1.13595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91352825     iterations=    11 aa     0.766444       -0.200077        0.857854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42517760     iterations=    22 aa    -0.105753       -0.140233         1.88354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58948803     iterations=    15 aa    -0.544420        -1.07903        -2.10583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80260844     iterations=     9 aa     -1.01544        -1.14516         2.56962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24877520     iterations=    13 aa      1.61947         2.63311        0.775764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68478952     iterations=    13 aa    -0.523644        -2.15464        -1.16613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68478952     iterations=    23 aa     0.915883         1.22811        -2.32412    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06607627     iterations=    11 aa      2.16051        -1.33774        -1.35479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64539691     iterations=     8 aa     -1.09934        -1.78680        0.138101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91352825     iterations=    13 aa     -1.64609         1.71496       -0.944132E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06607627     iterations=    11 aa    -0.774213       -0.651046       -0.808635E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91352825     iterations=    17 aa     0.795370        0.791237         2.77345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42517760     iterations=    16 aa      2.15908        -2.12313       -0.157174    
guidesymopt> BEST orientation guidesym value     -21.06607627     for aa    -0.5389032353         2.333960105         1.153134614     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5784248     RMS=    0.6196511911E-02
guidesymcheck> mean and sd:         0.4225912942        0.3259541465 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378421962        0.3574547026 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37781 E=    -120.773069354671     steps=   72 RMS= 0.65432E-02 Markov E=    -120.578424831746     t=     2294.5
guidesymopt> initial guidesym value for identity orientation=    -20.25893086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47726945    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97930776     iterations=     7 aa     0.307409       -0.744628       -0.906728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30239143     iterations=    11 aa     -2.06416       -0.696507       -0.151462    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06216352     iterations=    11 aa      1.70511        0.489146         2.02184    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08988793     iterations=    18 aa      1.89763         1.00178       -0.296193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30608885     iterations=    15 aa      2.39336         1.27275        0.306608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27495136     iterations=     6 aa     -2.56950        0.417948        -1.52564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75350653     iterations=    16 aa     0.905360       -0.259495        -2.22592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41844708     iterations=    11 aa    -0.503878         1.37392        0.423839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71480147     iterations=    12 aa     0.664073         1.33441        -2.45503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60106443     iterations=     9 aa     0.981748        -1.76602       -0.282509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21494080     iterations=     8 aa      1.59987         1.29030        -1.65455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27495136     iterations=     7 aa    -0.629540         1.01126         1.50285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28141389     iterations=     7 aa     -1.56399        -1.31567       -0.995572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56476547     iterations=     8 aa     -2.35124        0.433695        -1.20830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18958528     iterations=     9 aa      1.71951       -0.147742         2.44876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71480147     iterations=    11 aa    -0.433233         1.04776        -1.00381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14185349     iterations=    19 aa     0.494926        -2.28287        -1.39337    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02736059     iterations=     7 aa    -0.428149       -0.113744        -1.48358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71480147     iterations=     8 aa     -1.17785       -0.314190         1.56656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97930776     iterations=    13 aa     0.401936E-01     2.53350       -0.802516    
guidesymopt> BEST orientation guidesym value     -21.08988793     for aa      1.897632298         1.001777552       -0.2961926470     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7730694     RMS=    0.6543188840E-02
guidesymcheck> mean and sd:         0.4285846463        0.3428027748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4295842571        0.3532603454 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37782 E=    -120.896814610037     steps=   71 RMS= 0.63118E-02 Markov E=    -120.773069354671     t=     2294.5
guidesymopt> initial guidesym value for identity orientation=    -20.25836263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46404176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08464555     iterations=     7 aa     -1.37182        -2.65324       -0.696792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68047810     iterations=    12 aa     0.679138        0.362222       -0.817315    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71739794     iterations=    12 aa      2.15843        0.747736         1.12168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03779866     iterations=    14 aa    -0.706547       -0.729986        0.121338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19320185     iterations=    16 aa     -1.49732        0.943203         1.02817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99667173     iterations=    11 aa     0.877666        0.502462         2.33809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99667173     iterations=     7 aa     0.161660       -0.817396        -1.22351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28456611     iterations=    15 aa     0.678875         1.69866         1.80809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34475562     iterations=     9 aa     -1.80810        -1.10845        -1.19553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68047810     iterations=    13 aa     -1.32933        -1.99252        0.592743E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71739794     iterations=    17 aa     -1.01744        -1.14720         2.54871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99667173     iterations=     8 aa     0.797162       -0.165002        0.994040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71739794     iterations=    19 aa     -1.08841        0.218619        0.772617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46404176     iterations=     7 aa      2.30266         1.97875        0.859823E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71739794     iterations=    22 aa      1.52631        -1.39148       -0.137191    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03779866     iterations=    10 aa      1.26448         1.72108        0.238246    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03779866     iterations=    14 aa    -0.673951       -0.761859        0.203146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46404176     iterations=     9 aa    -0.762242         3.04596        0.186440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18081062     iterations=     6 aa      1.38066         1.45450        -1.08982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71739794     iterations=    11 aa      1.14867         1.27281        -2.84723    
guidesymopt> BEST orientation guidesym value     -21.03779866     for aa      1.264479384         1.721079922        0.2382460588     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8968146     RMS=    0.6311821172E-02
guidesymcheck> mean and sd:         0.4251865038        0.3230802326 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4326577151        0.3413300737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4730383036        1.5493059906       -3.6081306872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37783 E=    -119.639353651770     steps=  127 RMS= 0.67038E-02 Markov E=    -120.896814610037     t=     2294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37784 E=    -120.722806168960     steps=   75 RMS= 0.61565E-02 Markov E=    -120.896814610037     t=     2294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37785 E=    -119.685181557853     steps=   76 RMS= 0.72278E-02 Markov E=    -120.896814610037     t=     2294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37786 E=    -119.957540797157     steps=  103 RMS= 0.69339E-02 Markov E=    -120.896814610037     t=     2294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37787 E=    -119.384083528345     steps=  119 RMS= 0.55854E-02 Markov E=    -120.896814610037     t=     2294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37788 E=    -119.390865399319     steps=  100 RMS= 0.50822E-02 Markov E=    -120.896814610037     t=     2294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37789 E=    -120.682621235934     steps=   75 RMS= 0.77980E-02 Markov E=    -120.896814610037     t=     2295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37790 E=    -119.697543230679     steps=   91 RMS= 0.70251E-02 Markov E=    -120.896814610037     t=     2295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37791 E=    -120.271663970797     steps=  169 RMS= 0.73573E-02 Markov E=    -120.896814610037     t=     2295.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37792 E=    -120.207972879293     steps=   92 RMS= 0.59940E-02 Markov E=    -120.896814610037     t=     2295.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37793 E=    -120.929436035580     steps=   62 RMS= 0.54983E-02 Markov E=    -120.896814610037     t=     2295.2
guidesymopt> initial guidesym value for identity orientation=    -20.19230340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37790870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68719427     iterations=    10 aa    -0.421944         1.04616        -1.00250    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00444797     iterations=     9 aa      2.23863        0.503912E-01   -0.826932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59445596     iterations=     8 aa     -1.28313        -1.99679        0.757968E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05977081     iterations=    10 aa     0.230655        0.710403       -0.554555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09738916     iterations=    13 aa     -1.08325        -1.76543         1.82925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59445596     iterations=    14 aa     -1.57428        -1.77613       -0.721080E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37790870     iterations=     9 aa    -0.514370E-02   -0.127280         2.12989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68719427     iterations=    15 aa      2.10791         1.05267         1.24668    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00444797     iterations=    16 aa     -1.16129        0.389513        -1.90915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37790870     iterations=    21 aa    -0.110514        0.270534E-01    -1.40740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37790870     iterations=     6 aa     -3.21747       -0.376401        0.578090E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68719427     iterations=     9 aa     -1.11889        0.104602        0.962749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09956852     iterations=    19 aa     0.147386        0.363589        -1.40240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88421518     iterations=    10 aa    -0.584688E-01   -0.896747        -1.70248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88421518     iterations=    14 aa    -0.537527         2.37665       -0.584095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18291702     iterations=    20 aa    -0.377613        -1.23212       -0.589574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68719427     iterations=    21 aa    -0.208578        -2.31388        -1.18828    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00444797     iterations=    11 aa     0.520870E-01    -1.15272         1.57852    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88421518     iterations=    16 aa     0.661062       -0.431193        0.292153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88421518     iterations=    12 aa     0.279510       -0.767870       -0.926615    
guidesymopt> BEST orientation guidesym value     -21.00444797     for aa     -1.161290892        0.3895125878        -1.909147517     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9294360     RMS=    0.5498314011E-02
guidesymcheck> mean and sd:         0.4280374294        0.3411256290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5709036158        1.5709036158       -3.5665852375
guidesymcheck> mean and sd:         0.4353439149        0.3364636628 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37794 E=    -120.380465566316     steps=   67 RMS= 0.55685E-02 Markov E=    -120.929436035580     t=     2295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37795 E=    -120.284067658105     steps=   77 RMS= 0.64393E-02 Markov E=    -120.929436035580     t=     2295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37796 E=    -120.089326490073     steps=   65 RMS= 0.56154E-02 Markov E=    -120.929436035580     t=     2295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37797 E=    -119.959933264722     steps=   69 RMS= 0.71631E-02 Markov E=    -120.929436035580     t=     2295.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37798 E=    -120.926300205311     steps=   55 RMS= 0.79914E-02 Markov E=    -120.929436035580     t=     2295.4
guidesymopt> initial guidesym value for identity orientation=    -20.19917572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38103881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88564019     iterations=     9 aa     -2.18269        -1.73846         1.14054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19461248     iterations=    14 aa     -1.25800       -0.769107        -1.77820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69373848     iterations=    10 aa     -1.11005       -0.841646         2.23631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38103881     iterations=     7 aa    -0.381687E-01   -0.107664         1.53192    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88564019     iterations=    11 aa     -1.84342         1.46793        0.576898E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53940383     iterations=     8 aa     -2.26440         1.35646        -1.48198    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01116821     iterations=    10 aa    -0.432198E-01    -1.12778         1.43037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88564019     iterations=    13 aa     0.895380        0.300840         1.98327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13856306     iterations=    16 aa     0.735650        -1.29511        0.317847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88564019     iterations=    12 aa     0.832149       -0.893982E-01     1.18076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30558994     iterations=    16 aa     -1.01920        -1.70084       -0.376945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88564019     iterations=    13 aa     0.215033E-01   -0.875241        -1.53668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16421031     iterations=     7 aa     -2.56101        0.639093         1.73371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38103881     iterations=     9 aa      1.50875        -2.74623       -0.161971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07661052     iterations=    28 aa     0.340466         1.53251        0.268621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88564019     iterations=    11 aa     0.890156        0.204286         1.80151    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01116821     iterations=     7 aa      2.16370        0.367098       -0.667862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19461248     iterations=    17 aa     -2.36775        0.358776         1.69518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69373848     iterations=     6 aa    -0.420160         1.04755        -1.01184    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01116821     iterations=    17 aa    -0.430808       -0.956951        0.739587    
guidesymopt> BEST orientation guidesym value     -21.01116821     for aa    -0.4308075253       -0.9569510498        0.7395866050     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9263002     RMS=    0.7991356139E-02
guidesymcheck> mean and sd:         0.4292188835        0.3423979628 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5709463265        1.5709463265       -3.5632920691
guidesymcheck> mean and sd:         0.4368341157        0.3384980272 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37799 E=    -118.782298266917     steps=   73 RMS= 0.78536E-02 Markov E=    -120.926300205311     t=     2295.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37800 E=    -119.541774012051     steps=  137 RMS= 0.62417E-02 Markov E=    -120.926300205311     t=     2295.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37801 E=    -118.578387765761     steps=   69 RMS= 0.68155E-02 Markov E=    -120.926300205311     t=     2295.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37802 E=    -119.811554642048     steps=  101 RMS= 0.74202E-02 Markov E=    -120.926300205311     t=     2295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37803 E=    -120.894473323071     steps=   52 RMS= 0.66814E-02 Markov E=    -120.926300205311     t=     2295.7
guidesymopt> initial guidesym value for identity orientation=    -20.28054859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47116722    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00714858     iterations=    14 aa     -1.37003       -0.705197        -3.49862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00714858     iterations=    11 aa     -1.43677         1.88503       -0.187313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73378606     iterations=    13 aa    -0.410420E-01     1.22848        -1.62562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47116722     iterations=    12 aa    -0.112958       -0.390972E-01    0.264695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74320830     iterations=    13 aa     -2.55013       -0.134435       -0.756046    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00714858     iterations=    15 aa     -2.49237       -0.579671        0.857518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16451761     iterations=    11 aa      1.14216        -1.14871         1.15502    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00714858     iterations=    15 aa     -1.50213         1.82989       -0.152559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47116722     iterations=    10 aa     -1.93124        -2.58648       -0.128246    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00714858     iterations=    16 aa     0.878579        0.488959         2.31049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33726068     iterations=    10 aa     0.368694         1.18715       -0.347470    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04692073     iterations=    18 aa      2.10922        0.553140       -0.565910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73378606     iterations=    11 aa     0.267751         1.30268        -2.02756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73378606     iterations=    14 aa     -1.95889        -2.03888        -1.67557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00714858     iterations=    12 aa     0.108593       -0.840030        -1.35425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16430019     iterations=    15 aa     -2.18939       -0.723150         2.11013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73378606     iterations=    16 aa      2.07714       -0.367538        0.547792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00714858     iterations=     9 aa    -0.960664         2.20168       -0.414370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00714858     iterations=    18 aa    -0.604740         2.36132       -0.560437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73378606     iterations=    17 aa    -0.709358        0.825084       -0.426436    
guidesymopt> BEST orientation guidesym value     -21.04692073     for aa      2.109219346        0.5531401257       -0.5659100466     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8944733     RMS=    0.6681350215E-02
guidesymcheck> mean and sd:         0.4284212854        0.3288021895 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283419783        0.3366422911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37804 E=    -120.262743563300     steps=   82 RMS= 0.74692E-02 Markov E=    -120.894473323071     t=     2295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37805 E=    -119.942247318110     steps=   79 RMS= 0.51093E-02 Markov E=    -120.894473323071     t=     2295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37806 E=    -120.043967299547     steps=   74 RMS= 0.78826E-02 Markov E=    -120.894473323071     t=     2295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37807 E=    -120.487892688782     steps=   71 RMS= 0.63461E-02 Markov E=    -120.894473323071     t=     2295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37808 E=    -119.132275071164     steps=   72 RMS= 0.72791E-02 Markov E=    -120.894473323071     t=     2296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37809 E=    -119.968223937224     steps=   99 RMS= 0.75122E-02 Markov E=    -120.894473323071     t=     2296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37810 E=    -119.974527488619     steps=   97 RMS= 0.78304E-02 Markov E=    -120.894473323071     t=     2296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37811 E=    -120.029285879031     steps=   98 RMS= 0.74980E-02 Markov E=    -120.894473323071     t=     2296.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37812 E=    -119.681837779588     steps=   57 RMS= 0.50210E-02 Markov E=    -120.894473323071     t=     2296.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37813 E=    -120.928666502159     steps=   71 RMS= 0.64495E-02 Markov E=    -120.894473323071     t=     2296.2
guidesymopt> initial guidesym value for identity orientation=    -20.19633331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37618342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26659491     iterations=    24 aa    -0.831329         3.00740        0.761367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26659491     iterations=    11 aa    -0.475366       -0.912334E-01    0.131103    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88260711     iterations=    11 aa    -0.205938E-01   -0.887928        -1.62430    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00091725     iterations=    12 aa     -1.16250        0.390263        -1.91145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61207864     iterations=     9 aa     0.808090        0.185718        -1.31322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37618342     iterations=     7 aa    -0.100113       -0.287518E-01   -0.411042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61207864     iterations=    21 aa    -0.585085        0.819235         2.38459    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00091725     iterations=    11 aa      2.23881        0.482069E-01   -0.829691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88260711     iterations=    12 aa     -2.19750        -1.70660         1.13646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26659491     iterations=    12 aa     0.169344         2.96486        0.720729    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00091725     iterations=    19 aa    -0.861396       -0.560368       -0.301269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88260711     iterations=    11 aa    -0.321520       -0.934275        -2.19205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69574669     iterations=     8 aa     0.307510E-02     1.23688        -1.68689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13399471     iterations=    14 aa     -1.72935        0.714471       -0.299637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69574669     iterations=    15 aa      1.77022        -1.07060        0.100089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88260711     iterations=    13 aa      2.48929         1.78650        -1.24208    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00091725     iterations=    20 aa     -1.03712       -0.244768       -0.927025    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13399471     iterations=    14 aa    -0.558064         2.10879        -1.47542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16229287     iterations=     8 aa      1.76877         1.14540       -0.930969    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00091725     iterations=    19 aa    -0.840413       -0.588569       -0.238997    
guidesymopt> BEST orientation guidesym value     -21.00091725     for aa     -1.162499686        0.3902630189        -1.911454023     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9286665     RMS=    0.6449461906E-02
guidesymcheck> mean and sd:         0.4274075814        0.3402440187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5698564264        1.5698564264       -3.5664782085
guidesymcheck> mean and sd:         0.4367277314        0.3376133738 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37814 E=    -118.782871116195     steps=  114 RMS= 0.70382E-02 Markov E=    -120.928666502159     t=     2296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37815 E=    -119.625324883877     steps=   71 RMS= 0.40950E-02 Markov E=    -120.928666502159     t=     2296.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37816 E=    -120.692769137152     steps=   79 RMS= 0.74893E-02 Markov E=    -120.928666502159     t=     2296.4
guidesymopt> initial guidesym value for identity orientation=    -20.15155121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93484634    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57720315     iterations=    12 aa      2.15532        0.252087        0.855910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26778592     iterations=     8 aa     -1.42510       -0.187914        -1.98671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83184873     iterations=    12 aa     -2.38235        -1.29354         1.03382    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93484634     iterations=    10 aa    -0.137431        -1.10850         1.27761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96893033     iterations=    15 aa      2.46897        0.103873        0.162818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83184873     iterations=     7 aa     -1.36696         1.95516       -0.203930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18624302     iterations=     7 aa    -0.332051         1.34927         2.46147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50496532     iterations=    18 aa     0.553822        0.672280       -0.351846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18417912     iterations=     7 aa    -0.320174        0.401272        -1.90042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57148321     iterations=    17 aa     -1.17174        -2.10237        0.206746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57720315     iterations=     9 aa      1.74422        -1.08130        0.463576E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83184873     iterations=    11 aa    -0.852595         2.26646       -0.436597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57148321     iterations=    12 aa      1.56459        -2.29108         1.05253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18624302     iterations=    13 aa     -1.49022        -1.56676        0.455137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31298046     iterations=    28 aa     -1.51356        -1.30469       -0.944963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83184873     iterations=    13 aa     0.832409       -0.228366E-01     1.36255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31298046     iterations=    16 aa    -0.203616        -1.87023        0.630206E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35537699     iterations=    10 aa     -1.63547       -0.686989        0.438585    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93484634     iterations=    17 aa     -1.13486        0.419299E-01    -1.40244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57148321     iterations=     6 aa     -2.33364         1.63227        -1.10473    
guidesymopt> BEST orientation guidesym value     -20.93484634     for aa     -1.134862337        0.4192986135E-01    -1.402443305     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6927691     RMS=    0.7489281632E-02
guidesymcheck> mean and sd:         0.4452916887        0.3382993692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4652674278        0.3402978768 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37817 E=    -119.280446055840     steps=  115 RMS= 0.74235E-02 Markov E=    -120.692769137152     t=     2296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37818 E=    -120.375467820519     steps=  147 RMS= 0.56593E-02 Markov E=    -120.692769137152     t=     2296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37819 E=    -120.119985298626     steps=  151 RMS= 0.66205E-02 Markov E=    -120.692769137152     t=     2296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37820 E=    -119.426799518474     steps=   97 RMS= 0.64355E-02 Markov E=    -120.692769137152     t=     2296.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37821 E=    -120.727710580294     steps=   60 RMS= 0.65878E-02 Markov E=    -120.692769137152     t=     2296.8
guidesymopt> initial guidesym value for identity orientation=    -20.14148099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86566985    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86566985     iterations=    19 aa      2.25756       -0.708719        -1.18115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65063802     iterations=    18 aa    -0.368092        -2.44259        0.511152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56852771     iterations=    12 aa      2.91367       -0.873293         1.34716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61425745     iterations=    12 aa    -0.908333        0.594435        0.204269E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39027589     iterations=    10 aa    -0.903110E-01   -0.656670E-01    0.575937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21195609     iterations=    10 aa     0.819127E-01    -2.32031         2.24060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32710633     iterations=     7 aa      1.79586       -0.997203        0.987224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83351482     iterations=    15 aa     0.478389       -0.624285       -0.345525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14192544     iterations=    11 aa    -0.957508       -0.924381         1.55735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15277880     iterations=    10 aa      2.47794        0.712694       -0.143151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61425745     iterations=    10 aa     -1.01366        -1.10953         2.46372    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86566985     iterations=     8 aa      1.57568         1.38740       -0.337666E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83351482     iterations=    10 aa     0.817723       -0.122688         1.10850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09265228     iterations=    11 aa    -0.837700        -1.05582        -1.18780    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86566985     iterations=    18 aa     0.562859         2.09732        0.660802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01538623     iterations=     8 aa    -0.683229       -0.181838        0.731635    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86566985     iterations=    11 aa    -0.944986         1.45278        -2.97353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27172391     iterations=    12 aa    -0.753316       -0.949982       -0.681584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14562895     iterations=     8 aa     0.446878         2.50752         1.13661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61425745     iterations=    16 aa    -0.594492        0.943311       -0.749739    
guidesymopt> BEST orientation guidesym value     -20.86566985     for aa    -0.9449859402         1.452780207        -2.973529391     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7277106     RMS=    0.6587823311E-02
guidesymcheck> mean and sd:         0.4514877690        0.3335866904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4809874853        1.4809874853       -3.5849562801
guidesymcheck> mean and sd:         0.4635294544        0.3314066810 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37822 E=    -120.981924242445     steps=   95 RMS= 0.70494E-02 Markov E=    -120.727710580294     t=     2296.9
guidesymopt> initial guidesym value for identity orientation=    -20.17156173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95743237    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23750791     iterations=     8 aa     0.604142        -2.22122         1.98813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53828921     iterations=     8 aa     -1.26141        0.128589         1.26877    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97532621     iterations=    13 aa     0.972971E-01     2.53261       -0.798170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31255813     iterations=    15 aa    -0.636747         1.06217         1.49769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16208143     iterations=     9 aa      1.82096        -2.20009        0.150697    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97532621     iterations=     8 aa     0.268600       -0.760748       -0.956738    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97532621     iterations=    12 aa    -0.113295         2.50132       -0.731581    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97532621     iterations=    12 aa     -2.48982       -0.669364        0.878503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39182974     iterations=    11 aa     -1.15509         2.19858         2.73834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39940253     iterations=    12 aa    -0.591920        -2.66297         1.90696    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51991525     iterations=     9 aa      2.83731        0.975156        0.291165E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95743237     iterations=    14 aa     0.445253         2.16539        0.722192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17479678     iterations=     7 aa     -1.70183         1.21614         1.20077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23750791     iterations=    11 aa    -0.983476        -1.52300        0.957199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95743237     iterations=    14 aa     0.172405        -1.17298         1.74885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53828921     iterations=    17 aa     -1.35512       -0.723682         2.24429    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97532621     iterations=    16 aa     0.782713        0.903009         2.93050    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97532621     iterations=    13 aa     0.876057        0.202458         1.79853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47149706     iterations=    18 aa      1.96479         1.12611         1.56067    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97532621     iterations=    12 aa     -2.07345         1.16244        0.207466    
guidesymopt> BEST orientation guidesym value     -20.97532621     for aa    -0.1132950705         2.501316417       -0.7315806658     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9819242     RMS=    0.7049350171E-02
guidesymcheck> mean and sd:         0.4663462887        0.3841306371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6338577324        1.6338577324       -3.1890915631
guidesymcheck> mean and sd:         0.4800861093        0.4381059685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.4320537555        3.1947564437       -3.7065092000
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37823 E=    -120.982602282664     steps=   77 RMS= 0.73626E-02 Markov E=    -120.981924242445     t=     2297.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37824 E=    -120.978976892866     steps=   74 RMS= 0.59898E-02 Markov E=    -120.982602282664     t=     2297.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37825 E=    -120.621835186529     steps=   81 RMS= 0.79165E-02 Markov E=    -120.978976892866     t=     2297.1
guidesymopt> initial guidesym value for identity orientation=    -20.10769230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35055645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95515847     iterations=     8 aa    -0.250215E-01     1.52208         1.11667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15702210     iterations=     8 aa     0.215103         1.10403         1.73793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19171346     iterations=    13 aa      1.02399       -0.363482       -0.745639E-04
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78923361     iterations=     9 aa     -1.50363         1.83938       -0.135726    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78923361     iterations=    11 aa    -0.254895         2.47009       -0.666512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49768046     iterations=    18 aa      1.78404         1.29156       -0.267977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63794858     iterations=    13 aa     0.887678       -0.351854        -2.44602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19354708     iterations=    14 aa    -0.741556        -1.13375        0.910544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63794858     iterations=    11 aa     -2.33889         1.77990        -1.10396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15702210     iterations=     9 aa      1.01231       -0.153900        -1.05203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13398583     iterations=     8 aa     -1.22471         2.74835        0.841460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21050348     iterations=     8 aa    -0.168637         1.92075         2.25846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21050348     iterations=     8 aa      1.27887       -0.858959        -1.29247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11837919     iterations=     6 aa      1.83094        0.293378        0.584899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21050348     iterations=    12 aa      1.30650        -2.40404         2.21921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56083078     iterations=    14 aa     0.746530       -0.521142        -2.40830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67511031     iterations=    10 aa    -0.684922       -0.767225        0.327450    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78923361     iterations=    14 aa    -0.817965         2.27836       -0.454801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19171346     iterations=     6 aa      1.05241        0.628652         1.56388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15675669     iterations=     9 aa      1.20341         1.89534         1.40096    
guidesymopt> BEST orientation guidesym value     -20.78923361     for aa     -1.503632041         1.839379161       -0.1357260914     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6218352     RMS=    0.7916514415E-02
guidesymcheck> mean and sd:         0.4542831448        0.3816201537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.9356470763        1.9356470763       -3.8866016408
guidesymcheck> mean and sd:         0.4861781631        0.4453816663 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        2.0342886258        2.7602800413       -3.3113995919
      37        2.1344501701        2.9382888167       -3.0597097268
guidesymcheck> suggest replacing atom       37 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37826 E=     -119.5017056604 steps=   46 RMS= 0.51605E-02                               t=     2297.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37827 E=     -119.7718010521 steps=   62 RMS= 0.64888E-02                               t=     2297.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37828 E=    -119.964360043196     steps=   85 RMS= 0.61301E-02 Markov E=    -120.621835186529     t=     2297.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37829 E=    -120.978884382325     steps=   80 RMS= 0.73395E-02 Markov E=    -120.621835186529     t=     2297.2
guidesymopt> initial guidesym value for identity orientation=    -20.19127500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92747726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34945178     iterations=    11 aa     0.813747        -1.52733        -1.88232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24873086     iterations=     6 aa    -0.517351        0.173264       -0.721578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46442914     iterations=    12 aa     0.670769E-01    -2.03603        -1.09155    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17173886     iterations=     6 aa    -0.726398        -1.15440        -1.06713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83439508     iterations=     9 aa    -0.400678        -2.43926        0.441202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34894018     iterations=    10 aa     0.564499        -1.82799        0.548606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34894018     iterations=     6 aa     -1.16680        -1.55521       -0.735114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13475695     iterations=    10 aa     0.214844         1.31589        0.660066    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92747726     iterations=    25 aa    -0.150876        -1.10606         1.33253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62893111     iterations=    21 aa      2.01763       -0.487735        0.441743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93753565     iterations=    14 aa    -0.555740E-02    -2.44241       -0.176004    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92747726     iterations=    18 aa    -0.470810         2.34410         1.18076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24479818     iterations=     8 aa     0.370299E-01     1.66741        -2.45501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34894018     iterations=    12 aa     -1.59210        0.526649         2.23239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13475695     iterations=    15 aa     -1.18800        -1.40851       -0.211933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51240932     iterations=    10 aa    -0.134589       -0.952612E-01     1.25725    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01651736     iterations=    16 aa     0.538663E-01     2.52071       -0.781505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49560705     iterations=    18 aa     0.719006E-01    -2.07661       -0.904495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37161299     iterations=    10 aa     0.311289         1.99578         2.06065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17173886     iterations=     9 aa    -0.762523        -1.13971        -1.11393    
guidesymopt> BEST orientation guidesym value     -21.01651736     for aa     0.5386626422E-01     2.520712019       -0.7815054935     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9788844     RMS=    0.7339456623E-02
guidesymcheck> mean and sd:         0.4357741804        0.3602002835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6246041512        1.6246041512       -3.9624029405
guidesymcheck> mean and sd:         0.4534503982        0.4170027621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.2930308532        3.0191551043       -3.6837734941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37830 E=    -120.982679058323     steps=   61 RMS= 0.50300E-02 Markov E=    -120.978884382325     t=     2297.3
guidesymopt> initial guidesym value for identity orientation=    -20.19123773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94556910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79905083     iterations=    12 aa     -2.61959        0.590717       -0.910543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51269186     iterations=    13 aa    -0.151142        0.328795E-01   -0.437906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61426183     iterations=     8 aa      1.74807         1.85918         1.53516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52018169     iterations=    13 aa     0.253049E-01     1.27976        -1.33230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51269186     iterations=    24 aa     -2.62604        -1.93541       -0.147729    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94556910     iterations=    15 aa    -0.535585       -0.890235        0.587037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61426183     iterations=     9 aa     -1.27850        -2.27549        -1.58409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35323624     iterations=     9 aa      1.07050        0.875272        -1.32916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37922795     iterations=    10 aa     0.272228         2.38307        -1.70224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51269186     iterations=    11 aa    -0.153049        0.138411E-01   -0.190372    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00457152     iterations=    12 aa    -0.432501E-01   -0.886324        -1.68356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94556910     iterations=    17 aa     -1.06004       -0.162764        -1.00651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52018169     iterations=    14 aa    -0.195268        -2.12758        -1.04953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26259187     iterations=    11 aa     -1.09464       -0.661545        -1.28051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35323624     iterations=    14 aa     0.924033        0.977377        -1.11514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30716963     iterations=    12 aa     -2.36501       -0.183397        -1.40212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94556910     iterations=    10 aa    -0.805418         2.33106         1.28765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61426183     iterations=    19 aa    -0.698681        -2.34175        -1.41894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54654163     iterations=    15 aa     -1.51140        -1.51281       -0.175246    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00457152     iterations=    18 aa     -1.97075         1.31068        0.135632    
guidesymopt> BEST orientation guidesym value     -21.00457152     for aa     -1.970753525         1.310679580        0.1356317502     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9826791     RMS=    0.5029959628E-02
guidesymcheck> mean and sd:         0.4409072323        0.3618248387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5688001348        1.5688001348       -3.9571792398
guidesymcheck> mean and sd:         0.4556931208        0.4158909546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.2552979837        3.0165646177       -3.6986714597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37831 E=    -120.183431480973     steps=   68 RMS= 0.71723E-02 Markov E=    -120.982679058323     t=     2297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37832 E=    -120.982341531113     steps=   84 RMS= 0.73664E-02 Markov E=    -120.982679058323     t=     2297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37833 E=    -120.270615267165     steps=  103 RMS= 0.64083E-02 Markov E=    -120.982341531113     t=     2297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37834 E=    -120.440140344131     steps=   96 RMS= 0.70571E-02 Markov E=    -120.982341531113     t=     2297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37835 E=    -120.981263620127     steps=   52 RMS= 0.74782E-02 Markov E=    -120.982341531113     t=     2297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37836 E=    -119.908171258832     steps=   81 RMS= 0.60330E-02 Markov E=    -120.981263620127     t=     2297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37837 E=    -119.910524224895     steps=  126 RMS= 0.46472E-02 Markov E=    -120.981263620127     t=     2297.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37838 E=    -119.014586790474     steps=  108 RMS= 0.56826E-02 Markov E=    -120.981263620127     t=     2297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37839 E=    -120.380129632735     steps=   95 RMS= 0.72968E-02 Markov E=    -120.981263620127     t=     2297.8
guidesymopt> initial guidesym value for identity orientation=    -20.31873262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97774577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69108972     iterations=     9 aa      1.07211         1.18413         1.27516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47300805     iterations=     7 aa     -1.11240        -1.68500       -0.405094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41573409     iterations=    12 aa      1.57250        0.790022        -1.87469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90345741     iterations=    13 aa     -1.62863         2.35353        -1.58707    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68894444     iterations=    13 aa    -0.288013E-01    -2.49661       -0.752636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45554408     iterations=    16 aa      1.56660        0.829659        -1.47880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51585191     iterations=    18 aa      1.98777       -0.562556         1.14915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77037962     iterations=    25 aa     -2.28853        -1.76198        -1.61659    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97774577     iterations=    24 aa    -0.305983E-01     2.45911       -0.833835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27158961     iterations=     8 aa      1.71568       -0.437880E-01    0.616588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50210483     iterations=    11 aa    -0.743635        0.456982E-01    -1.65450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90345741     iterations=    17 aa      2.16859        -1.85264         1.58376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80545130     iterations=    11 aa     0.488930        -3.20539        -1.60298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49337813     iterations=    13 aa    -0.156533        -2.37722        0.361215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69108972     iterations=    11 aa     0.877586         1.42640         1.55437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56006585     iterations=    11 aa     0.826744         2.47241        0.572227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81009177     iterations=    18 aa     0.882759         2.02109        0.300019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56006585     iterations=    13 aa      1.26211         2.22665        0.430381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29598789     iterations=     9 aa     0.479074        -1.20226        0.807119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81009177     iterations=    29 aa      1.64191         1.45767       -0.187075    
guidesymopt> BEST orientation guidesym value     -20.97774577     for aa    -0.3059829338E-01     2.459105433       -0.8338352452     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3801296     RMS=    0.7296757212E-02
guidesymcheck> mean and sd:         0.4441001893        0.3227771581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4663376505        0.3911084590 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.6481454998        2.2247079371       -3.6854037937
      51        1.8361713409        2.3076621347       -4.0470625047
guidesymcheck> suggest replacing atom       51 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37840 E=     -120.3809224939 steps=   75 RMS= 0.75037E-02                               t=     2297.9
guidesymcheck> suggest replacing atom       16 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37841 E=     -119.6860363666 steps=   95 RMS= 0.73867E-02                               t=     2298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37842 E=    -119.728889821912     steps=   87 RMS= 0.78808E-02 Markov E=    -120.380129632735     t=     2298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37843 E=    -119.406793680952     steps=  111 RMS= 0.68594E-02 Markov E=    -120.380129632735     t=     2298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37844 E=    -120.373359708802     steps=   80 RMS= 0.69523E-02 Markov E=    -120.380129632735     t=     2298.1
guidesymopt> initial guidesym value for identity orientation=    -20.31956976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12191849    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12191849     iterations=    13 aa     0.858113       -0.403702        0.367538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41312680     iterations=     9 aa    -0.159423        0.842632         1.19122    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12191849     iterations=     8 aa     -2.19426        -1.21110         1.16186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52267421     iterations=    13 aa    -0.524331       -0.419689        0.331369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05897819     iterations=    24 aa    -0.359247         2.14248       -0.896551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31156777     iterations=     6 aa     0.917749       -0.302240         2.22537    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12191849     iterations=    11 aa     0.646016E-01     2.41171        -1.00635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38772876     iterations=     9 aa     0.522112        -1.64276        0.336440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80614607     iterations=    14 aa     0.241169         2.26739        0.604250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63695292     iterations=    30 aa    -0.990507E-01     2.17180       -0.562302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28648498     iterations=     7 aa     -1.24898       -0.680757        -1.67712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31548373     iterations=     7 aa    -0.625930        0.425695       -0.935682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70651945     iterations=     8 aa     -2.53148         2.07017        0.131404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73215206     iterations=    11 aa     -1.05026        0.857148        -2.38362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75526912     iterations=    17 aa    -0.349824        0.978541       -0.847970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52267421     iterations=     7 aa    -0.632757        0.611628        -2.42165    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12191849     iterations=     9 aa    -0.698577         2.17780       -0.678887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80614607     iterations=    10 aa      1.47323         1.64921       -0.750210E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12191849     iterations=    15 aa    -0.716674        -1.15806        -2.66333    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12191849     iterations=    12 aa     0.803573       -0.494607        0.160482    
guidesymopt> BEST orientation guidesym value     -21.12191849     for aa    -0.7166743347        -1.158058765        -2.663333485     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3733597     RMS=    0.6952268138E-02
guidesymcheck> mean and sd:         0.4524937981        0.3138295863 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4566532217        0.3291037839 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5382854115        2.6853320225       -4.0433123596
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37845 E=    -120.113284164466     steps=   67 RMS= 0.73582E-02 Markov E=    -120.373359708802     t=     2298.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37846 E=    -119.389853183227     steps=  101 RMS= 0.74505E-02 Markov E=    -120.373359708802     t=     2298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37847 E=    -120.007387903939     steps=   70 RMS= 0.65621E-02 Markov E=    -120.373359708802     t=     2298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37848 E=    -119.511991007971     steps=  136 RMS= 0.75371E-02 Markov E=    -120.373359708802     t=     2298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37849 E=    -119.489258027326     steps=   93 RMS= 0.61484E-02 Markov E=    -120.373359708802     t=     2298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37850 E=    -120.380974319845     steps=  135 RMS= 0.54628E-02 Markov E=    -120.373359708802     t=     2298.5
guidesymopt> initial guidesym value for identity orientation=    -20.34631389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12201108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60235272     iterations=     7 aa     0.238714E-01     1.29591        0.853883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71076886     iterations=    15 aa     -2.61025        -1.92378       -0.182765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66539407     iterations=    15 aa     0.976196       -0.479026         1.08255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62586655     iterations=    13 aa      1.28338         1.03642        0.987130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17899960     iterations=     8 aa    -0.127358E-01    -2.47135         1.71346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51751387     iterations=     9 aa      1.63856        0.784547       -0.561484E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73134855     iterations=    15 aa    -0.415186        0.942854       -0.719184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00721339     iterations=     9 aa    -0.666286E-01    -2.23561        0.924647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42183439     iterations=     8 aa     0.873366        -1.66858        0.734018E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60235272     iterations=     9 aa      1.59769       -0.626411        -2.35627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51751387     iterations=     8 aa     -1.38075        0.705368E-01   -0.906684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71346859     iterations=     9 aa     -1.09059        0.725445        -2.23177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73134855     iterations=    14 aa     -1.10136       -0.881193         2.54172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05502307     iterations=    10 aa     -2.14771       -0.169316        0.908571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51751387     iterations=    13 aa      1.24362         1.36084        0.485432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54810850     iterations=     8 aa    -0.792402       -0.173441       -0.604389E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42332891     iterations=     7 aa      1.07465       -0.369400        -2.66678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35370555     iterations=    12 aa     -1.19971       -0.101905        0.446380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58453935     iterations=     9 aa    -0.830705        -1.81929       -0.181996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00721339     iterations=     9 aa     0.203748         1.10289         1.15120    
guidesymopt> BEST orientation guidesym value     -21.12201108     for aa     -2.304730335       -0.1132393883        0.7357955407     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3809743     RMS=    0.5462827201E-02
guidesymcheck> mean and sd:         0.4544580770        0.3233836410 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4526613439        0.3183859730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4752682715        2.5728906654       -3.4128652637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37851 E=    -119.250745500411     steps=   80 RMS= 0.66220E-02 Markov E=    -120.380974319845     t=     2298.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37852 E=    -119.536017363528     steps=   90 RMS= 0.71191E-02 Markov E=    -120.380974319845     t=     2298.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37853 E=    -119.916406507916     steps=   83 RMS= 0.66354E-02 Markov E=    -120.380974319845     t=     2298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37854 E=    -118.831705719048     steps=  101 RMS= 0.72034E-02 Markov E=    -120.380974319845     t=     2298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37855 E=    -119.915367842386     steps=  110 RMS= 0.76010E-02 Markov E=    -120.380974319845     t=     2298.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37856 E=    -120.384280447232     steps=   78 RMS= 0.71741E-02 Markov E=    -120.380974319845     t=     2298.8
guidesymopt> initial guidesym value for identity orientation=    -20.39427164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10785067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90599562     iterations=     8 aa     0.397897         1.01679        0.839258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68705940     iterations=     9 aa    -0.123578        0.454937E-01    0.789136E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45525456     iterations=     9 aa      2.07025        -1.36747       -0.776071    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10785067     iterations=    12 aa     -2.26966        0.756035E-01    0.689763    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68705940     iterations=    26 aa    -0.104841        0.823321E-01   -0.546124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58802540     iterations=    18 aa     0.723051         1.01833       -0.716325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00423089     iterations=     9 aa      1.64568         2.10910        -1.66620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00423089     iterations=    16 aa     -2.06586        -1.13029         1.34103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73771465     iterations=    14 aa      2.23837       -0.714882        -1.09721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68705940     iterations=    28 aa      2.66258        -1.40482       -0.184768E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68705940     iterations=     7 aa      1.78666         2.54116        0.199817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81189395     iterations=    13 aa      1.55406        -1.79201       -0.103874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81189395     iterations=     8 aa     0.111680E-01    -2.51267       -0.745188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58802540     iterations=     6 aa     -1.46228        -1.38025       -0.801014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88377178     iterations=    22 aa    -0.183205         2.49376       -0.676323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73771465     iterations=    13 aa    -0.116668         2.32858         1.06015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45525456     iterations=    16 aa      2.34759       -0.404158E-01   -0.252876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73771465     iterations=    13 aa    -0.710454       -0.738395        0.236277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58802540     iterations=     8 aa     -1.31262        0.800527         2.07788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29195926     iterations=     8 aa    -0.829658        -2.90085        0.857147    
guidesymopt> BEST orientation guidesym value     -21.10785067     for aa     -2.135302829        0.5920430470        0.4342728431     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3842804     RMS=    0.7174123968E-02
guidesymcheck> mean and sd:         0.4727292620        0.3512936093 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4515436850        0.3183531593 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37857 E=    -120.818538609699     steps=  129 RMS= 0.58097E-02 Markov E=    -120.384280447232     t=     2299.0
guidesymopt> initial guidesym value for identity orientation=    -20.25856234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05303787    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62080506     iterations=     7 aa     0.558908         1.01613       -0.394128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77280738     iterations=    11 aa     -1.92332       -0.898151       -0.395099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67241161     iterations=    15 aa      2.15419         1.17631         1.32409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09132313     iterations=     8 aa     0.362337E-01    0.404888         1.10856    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05303787     iterations=    11 aa     -1.29249         1.84168       -0.363530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67241161     iterations=    24 aa      2.14309       -0.330552        0.662476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65397587     iterations=     8 aa     -1.96933        -2.52183       -0.211261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76821933     iterations=    21 aa      1.95357         2.13959         1.23370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81000920     iterations=     8 aa      2.19561        0.128385       -0.675352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48131652     iterations=    12 aa     0.540747         1.67010         1.89526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77280738     iterations=     9 aa    -0.105727         1.17879         1.60406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81000920     iterations=    17 aa     -1.49769         2.24527         1.50808    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05303787     iterations=    11 aa     -2.32896       -0.164843        0.738271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48131652     iterations=     9 aa    -0.618868        -1.98816         1.68060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48131652     iterations=     8 aa     -1.45372         1.12359        -1.04199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62080506     iterations=     7 aa      2.18473        -1.14492         1.56769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77280738     iterations=     8 aa     -2.26984        0.634171        -1.16813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50014647     iterations=    20 aa    -0.655790        -1.22687         1.01998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67377157     iterations=    21 aa     -1.04127       -0.863635E-01    -1.52006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77280738     iterations=    24 aa     -1.40712        -1.55735        0.839011E-01
guidesymopt> BEST orientation guidesym value     -21.05303787     for aa     -2.324836438       -0.1102413904        0.7152413673     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8185386     RMS=    0.5809656513E-02
guidesymcheck> mean and sd:         0.4586473197        0.3801653881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0071506008        2.0071506008       -3.3003169451
guidesymcheck> mean and sd:         0.4483512299        0.3473954146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6880133005        3.6951639013       -3.3003169451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37858 E=    -120.818488898609     steps=  108 RMS= 0.68207E-02 Markov E=    -120.818538609699     t=     2299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37859 E=    -120.815739196624     steps=   74 RMS= 0.77675E-02 Markov E=    -120.818488898609     t=     2299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37860 E=    -120.308124337459     steps=  104 RMS= 0.75872E-02 Markov E=    -120.815739196624     t=     2299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37861 E=    -120.540862950980     steps=   71 RMS= 0.47490E-02 Markov E=    -120.815739196624     t=     2299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37862 E=    -120.818600339433     steps=   89 RMS= 0.60304E-02 Markov E=    -120.815739196624     t=     2299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37863 E=    -120.819059630217     steps=   97 RMS= 0.49188E-02 Markov E=    -120.818600339433     t=     2299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37864 E=    -120.318217975316     steps=   93 RMS= 0.62595E-02 Markov E=    -120.819059630217     t=     2299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37865 E=    -120.820733950840     steps=   80 RMS= 0.74157E-02 Markov E=    -120.819059630217     t=     2299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37866 E=    -118.487017218579     steps=  118 RMS= 0.58003E-02 Markov E=    -120.820733950840     t=     2299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37867 E=    -120.821007414663     steps=   61 RMS= 0.55349E-02 Markov E=    -120.820733950840     t=     2299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37868 E=    -120.544415801895     steps=   94 RMS= 0.79878E-02 Markov E=    -120.821007414663     t=     2299.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37869 E=    -118.806064931786     steps=  147 RMS= 0.66872E-02 Markov E=    -120.821007414663     t=     2299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37870 E=    -118.848690956953     steps=  137 RMS= 0.79712E-02 Markov E=    -120.821007414663     t=     2299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37871 E=    -120.873302765436     steps=   72 RMS= 0.64455E-02 Markov E=    -120.821007414663     t=     2299.8
guidesymopt> initial guidesym value for identity orientation=    -20.37607274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21421297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07399434     iterations=    13 aa      1.78384         1.16689       -0.707658E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76977270     iterations=    15 aa    -0.180824         1.14327        0.810522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77757198     iterations=    12 aa     0.374678E-01    0.941044        -1.55181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31937347     iterations=     7 aa     0.998914E-01    -1.22283        0.287219    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21421297     iterations=    14 aa     0.347710E-01     2.47783       -0.935054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42420244     iterations=    10 aa     0.698304        -1.66690        -1.32137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55647993     iterations=    14 aa     -1.22165         1.20495        0.730938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76977270     iterations=     9 aa     0.485183         1.01512       -0.263251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40575846     iterations=     9 aa     -2.27541       -0.795687       -0.372947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86670032     iterations=     8 aa    -0.121266        -2.21630        -1.18335    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21421297     iterations=    39 aa    -0.873404         2.17318       -0.572249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07399434     iterations=    14 aa     0.985900        -1.20914         2.81665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55647993     iterations=    10 aa     0.801435        -1.25953        0.421546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86670032     iterations=    25 aa     -2.34983        -1.73468        -1.81800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71177041     iterations=     8 aa      2.95654        0.235730        0.377561E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70572273     iterations=    13 aa    -0.405572        -2.18646        0.704462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86670032     iterations=    12 aa     0.415778         1.38125        -2.08195    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21421297     iterations=    11 aa     0.178596       -0.932517        -1.39426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07399434     iterations=    19 aa    -0.137235         2.35902         1.09286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33167281     iterations=     7 aa     0.593304         1.28261        0.870509    
guidesymopt> BEST orientation guidesym value     -21.21421297     for aa    -0.8734042476         2.173177926       -0.5722489345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8733028     RMS=    0.6445536864E-02
guidesymcheck> mean and sd:         0.4194547808        0.3252018283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6145696501        1.6145696501       -3.8819378442
guidesymcheck> mean and sd:         0.4267993413        0.3349049489 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37872 E=    -120.873199867536     steps=   64 RMS= 0.78777E-02 Markov E=    -120.873302765436     t=     2299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37873 E=    -119.860002094949     steps=  136 RMS= 0.65274E-02 Markov E=    -120.873199867536     t=     2299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37874 E=    -120.156362942673     steps=   72 RMS= 0.31480E-02 Markov E=    -120.873199867536     t=     2300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37875 E=    -120.873309535266     steps=  109 RMS= 0.66777E-02 Markov E=    -120.873199867536     t=     2300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37876 E=    -119.419146199957     steps=  101 RMS= 0.45706E-02 Markov E=    -120.873309535266     t=     2300.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37877 E=    -120.456569322750     steps=  144 RMS= 0.79929E-02 Markov E=    -120.873309535266     t=     2300.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37878 E=    -119.416925199684     steps=  123 RMS= 0.74101E-02 Markov E=    -120.873309535266     t=     2300.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37879 E=    -120.873836840383     steps=   74 RMS= 0.61809E-02 Markov E=    -120.873309535266     t=     2300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37880 E=    -119.498664425112     steps=  142 RMS= 0.74864E-02 Markov E=    -120.873836840383     t=     2300.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37881 E=    -120.872058618518     steps=   77 RMS= 0.76754E-02 Markov E=    -120.873836840383     t=     2300.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37882 E=    -119.665588679211     steps=  107 RMS= 0.63284E-02 Markov E=    -120.872058618518     t=     2300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37883 E=    -120.530395750020     steps=  100 RMS= 0.70867E-02 Markov E=    -120.872058618518     t=     2300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37884 E=    -118.772531396444     steps=  103 RMS= 0.54198E-02 Markov E=    -120.872058618518     t=     2300.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37885 E=    -120.534041708915     steps=   74 RMS= 0.79630E-02 Markov E=    -120.872058618518     t=     2300.6
guidesymopt> initial guidesym value for identity orientation=    -20.39153578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91265581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52373000     iterations=    11 aa     -1.76821        -2.40271        0.710352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11038538     iterations=    10 aa     -2.16404         1.32490         1.19736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79430407     iterations=    13 aa      1.04282       -0.969888        -2.72634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79285334     iterations=    15 aa      1.40481       -0.102354E-01    -2.16688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79005649     iterations=     7 aa      1.74342        0.909392       -0.488114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68474680     iterations=     9 aa     -2.67502        -1.85277       -0.297512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68245451     iterations=    13 aa     -1.29168       -0.206393         1.36966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81022117     iterations=    11 aa     -1.26617         1.74752       -0.475062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46073715     iterations=    10 aa     -2.64275         1.63411        0.241392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45168232     iterations=    12 aa     -1.08372         1.24204         1.24930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52373000     iterations=    10 aa     0.184654       -0.483692        -1.43486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68245451     iterations=    21 aa    -0.651351         1.02656       -0.659547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81345820     iterations=     8 aa     0.443679        -1.94560        -2.05012    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00782455     iterations=    16 aa      1.54986        -1.66243        0.892537E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30916093     iterations=     6 aa     -1.39410        0.896726        0.749036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91265581     iterations=    10 aa     -2.41711       -0.256321        0.846613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93225835     iterations=    13 aa     -1.03194       -0.407644E-01    -1.37740    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00782455     iterations=    22 aa     -1.00914       -0.186493         1.87506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81345820     iterations=    23 aa     -1.58961        0.365658       -0.393988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44680592     iterations=    11 aa      1.34262        -1.40759         1.00318    
guidesymopt> BEST orientation guidesym value     -21.00782455     for aa      1.549863560        -1.662425171        0.8925368335E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5340417     RMS=    0.7962991708E-02
guidesymcheck> mean and sd:         0.4393334560        0.3137972364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5859735394        1.5859735394       -3.3617582048
guidesymcheck> mean and sd:         0.4621614077        0.3669478238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9368039991        2.2087249167       -3.5393241086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37886 E=    -120.337398404835     steps=   69 RMS= 0.64422E-02 Markov E=    -120.534041708915     t=     2300.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37887 E=    -120.514491144421     steps=   76 RMS= 0.70944E-02 Markov E=    -120.534041708915     t=     2300.8
guidesymopt> initial guidesym value for identity orientation=    -20.50866971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95285750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80078257     iterations=     6 aa    -0.654862         1.87407        -1.81587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52115324     iterations=    14 aa     0.435242         1.46693       -0.356827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83927461     iterations=    20 aa      1.04952         1.34479         2.78102    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95285750     iterations=    13 aa      1.02263        0.114996         1.71535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75768906     iterations=    11 aa    -0.992248        -1.80292       -0.239085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72386534     iterations=    20 aa    -0.104198        0.236148        -1.83984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36607283     iterations=     9 aa    -0.753641         1.29292        -2.24773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72386534     iterations=     6 aa     0.376541E-01    0.324053        -2.89405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72386534     iterations=    11 aa    -0.730999E-01    0.261524        -2.12402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67646928     iterations=    12 aa     -1.31219       -0.466878         1.69214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72386534     iterations=    15 aa     -2.80210         1.83361        0.128029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52115324     iterations=    10 aa     0.801193E-01    -1.62290        0.176144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76597191     iterations=    12 aa     -2.25417         1.07837        -1.19112    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95285750     iterations=     6 aa     0.769378       -0.476928        0.487022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50244712     iterations=     9 aa     -1.48906        -2.64170        0.755838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57520553     iterations=    13 aa    -0.971584        -1.08579         2.07225    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07495989     iterations=    18 aa      2.45564        0.360820        0.936074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94347582     iterations=    10 aa    -0.279319       -0.948276        0.906466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94347582     iterations=    17 aa      2.28250        0.252413       -0.745977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37259142     iterations=    10 aa      1.23231         1.11051        0.608843    
guidesymopt> BEST orientation guidesym value     -21.07495989     for aa      2.455643208        0.3608195620        0.9360736296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5144911     RMS=    0.7094362324E-02
guidesymcheck> mean and sd:         0.4250336912        0.3197919226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5960978675        1.5960978675       -3.4258682327
guidesymcheck> mean and sd:         0.4472706248        0.3460778540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5793238908        1.8582024883       -3.5251908685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37888 E=    -120.354597512728     steps=  102 RMS= 0.66488E-02 Markov E=    -120.514491144421     t=     2300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37889 E=    -120.565367092370     steps=   78 RMS= 0.69224E-02 Markov E=    -120.514491144421     t=     2300.9
guidesymopt> initial guidesym value for identity orientation=    -20.33893702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91331431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52359946     iterations=     8 aa     -1.34644        -2.14509        -1.67430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44378545     iterations=    23 aa    -0.655394       -0.940032        0.212136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67018133     iterations=    10 aa      1.52283       -0.253686       -0.244772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89170261     iterations=    11 aa      1.74149        -1.58747         1.31039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34328682     iterations=    11 aa      2.24572       -0.363544         2.04653    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91331431     iterations=    10 aa     -2.35693        0.356973        0.664165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34328682     iterations=    17 aa     0.776448        -1.56355        0.836362    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77119442     iterations=    18 aa      2.25318        -1.32810        -1.29516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73063439     iterations=    13 aa     0.628615        -2.26569       -0.652613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73063439     iterations=     9 aa    -0.521327        0.721171       -0.515595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19915711     iterations=    12 aa      1.21519        -1.38781        -2.09554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40752568     iterations=     7 aa     0.182572        0.227321        -1.42846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65314797     iterations=    12 aa     -1.29406        -1.74216        0.247238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19118138     iterations=    14 aa     0.196699        -1.56201        -1.64432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52359946     iterations=     7 aa     0.266408        -2.10046       -0.997473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84523850     iterations=     8 aa     -2.14026        0.230732        0.537272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84523850     iterations=     8 aa      1.27432         2.35250        -1.52202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59557021     iterations=    14 aa     -2.06987         2.57865        0.192576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26644177     iterations=    14 aa      1.20907       -0.357934        -1.39257    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91331431     iterations=     8 aa     -2.14106        -1.83649         1.28150    
guidesymopt> BEST orientation guidesym value     -20.91331431     for aa     -2.356930351        0.3569734880        0.6641649300     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5653671     RMS=    0.6922448982E-02
guidesymcheck> mean and sd:         0.4967088675        0.3987086959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0393020963        2.0393020963       -3.6237060511
guidesymcheck> mean and sd:         0.4863240581        0.3551918699 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37890 E=    -120.068713418767     steps=   68 RMS= 0.78500E-02 Markov E=    -120.565367092370     t=     2301.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37891 E=    -120.825157039920     steps=  119 RMS= 0.70750E-02 Markov E=    -120.565367092370     t=     2301.0
guidesymopt> initial guidesym value for identity orientation=    -20.11192474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47286438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49429699     iterations=     8 aa     -1.27752        -1.79594        0.123824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17607452     iterations=     7 aa     -1.88710         1.97752        0.676970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75461916     iterations=    14 aa    -0.589983       -0.750463        0.223484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73407659     iterations=     8 aa      1.23872        0.347881        -1.75685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59125154     iterations=    12 aa    -0.988286       -0.411433         1.87219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58291247     iterations=     7 aa     0.371446        -2.08467       -0.933828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24576051     iterations=     9 aa    -0.684556E-01     2.82722       -0.614497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49429699     iterations=     8 aa      1.10945       -0.614073        -2.43309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58291247     iterations=    12 aa     -1.25768       -0.164783         1.37086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22280704     iterations=     9 aa    -0.519467        -1.39161       -0.692689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17607452     iterations=     8 aa    -0.895756E-01   -0.576168        0.107286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27492637     iterations=     8 aa    -0.967497       -0.943302        -2.08148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49429699     iterations=    13 aa    -0.452673         1.06493         2.06026    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73407659     iterations=    12 aa      1.69392        -1.61568         1.28873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16506315     iterations=    12 aa     -1.96642        0.136337        -1.78090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73407659     iterations=    15 aa      1.60557        -1.66995         1.24680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27492637     iterations=    11 aa    -0.102657E-01    -1.10843       -0.708560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17607452     iterations=     5 aa     0.328781       -0.548675         1.45255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68748135     iterations=     9 aa     -1.24494         1.27573        -1.21617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66353463     iterations=     8 aa     -1.10046         2.01774       -0.280692    
guidesymopt> BEST orientation guidesym value     -20.75461916     for aa    -0.5899833863       -0.7504629957        0.2234836097     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8251570     RMS=    0.7074969996E-02
guidesymcheck> mean and sd:         0.5141009462        0.3790060101 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4940328696        0.3728534266 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9103368108        2.2473404434       -3.4453691320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37892 E=    -120.848027719525     steps=   54 RMS= 0.78924E-02 Markov E=    -120.825157039920     t=     2301.1
guidesymopt> initial guidesym value for identity orientation=    -20.03199018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63048400    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14630362     iterations=     8 aa     -1.54732        0.706097        -1.59735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48505426     iterations=    14 aa      1.70688         1.19619        -2.98943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28135098     iterations=     9 aa      1.29957        -1.43070        -1.64691    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34394594     iterations=    16 aa     -1.35437        -1.99877        0.347177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51203189     iterations=    14 aa     -2.93539        -1.51312       -0.265734    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70051516     iterations=    14 aa    -0.414933         2.38660         1.02662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63048400     iterations=     7 aa    -0.836274       -0.948135        -2.70180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63048400     iterations=    10 aa      2.99453         1.11325        -1.36899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63048400     iterations=    12 aa     0.844081       -0.315762        0.845040    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70051516     iterations=    18 aa     -1.03061        0.858427        -2.61337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63048400     iterations=    22 aa     0.107523       -0.926117        -1.20230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63048400     iterations=    14 aa     -2.32943        0.389401        0.661587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48505426     iterations=    25 aa      1.04507         1.38172        -2.60357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55937462     iterations=    20 aa     -1.66856        -1.33392       -0.714529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57070365     iterations=    12 aa     -1.94685        -2.17412        -1.39268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63048400     iterations=    13 aa    -0.663746       -0.981469        -2.48293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63048400     iterations=    14 aa     -1.09110         2.00696       -0.276327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47754789     iterations=    23 aa      2.64072        -1.61167       -0.327587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43114326     iterations=    11 aa     -1.20672        0.750028        0.332803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24091527     iterations=     7 aa     -2.21911         1.47361       -0.653501E-01
guidesymopt> BEST orientation guidesym value     -20.70051516     for aa    -0.4149327922         2.386603101         1.026624685     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8480277     RMS=    0.7892446888E-02
guidesymcheck> mean and sd:         0.4753067939        0.3388919736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5911755205        1.5911755205       -3.5293332406
guidesymcheck> mean and sd:         0.5033777014        0.3693455681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6960024139        2.5155036524       -3.8311493147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37893 E=    -120.319992993395     steps=   97 RMS= 0.74701E-02 Markov E=    -120.848027719525     t=     2301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37894 E=    -120.164262512448     steps=   93 RMS= 0.64443E-02 Markov E=    -120.848027719525     t=     2301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37895 E=    -119.469030456443     steps=   65 RMS= 0.70193E-02 Markov E=    -120.848027719525     t=     2301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37896 E=    -120.496776207786     steps=   76 RMS= 0.55482E-02 Markov E=    -120.848027719525     t=     2301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37897 E=    -120.637216055383     steps=   85 RMS= 0.71238E-02 Markov E=    -120.848027719525     t=     2301.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37898 E=    -120.371016066199     steps=  127 RMS= 0.75091E-02 Markov E=    -120.848027719525     t=     2301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37899 E=    -120.090304367016     steps=   75 RMS= 0.70622E-02 Markov E=    -120.848027719525     t=     2301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37900 E=    -120.532604346533     steps=  103 RMS= 0.59132E-02 Markov E=    -120.848027719525     t=     2301.6
guidesymopt> initial guidesym value for identity orientation=    -20.12975908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53647494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16722484     iterations=     8 aa      1.03645        -1.02621       -0.554727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70663141     iterations=     6 aa     0.113324       -0.889501        -1.17634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55999603     iterations=     8 aa    -0.266369        0.320674E-01    -1.55367    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71667106     iterations=     9 aa      1.02618         1.96437        0.352125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36261538     iterations=    11 aa     0.360270        0.957600        0.936970    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71667106     iterations=    12 aa     -1.07859        0.652310        -2.38009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51880202     iterations=    42 aa     -1.91128        -1.04127       -0.552305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46919649     iterations=     7 aa      1.84911        0.707106       -0.612254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70663141     iterations=    13 aa      2.94866         1.18039        -1.32371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38094941     iterations=    12 aa     -1.29408        -1.24032        -1.11795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53970208     iterations=    12 aa      1.37861        0.440754E-01    -2.17740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66237900     iterations=    19 aa     0.980202        -1.78627       -0.601897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51880202     iterations=    11 aa     0.177974         1.03056        0.779178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21470575     iterations=     7 aa     0.459415        0.410309         2.44837    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38094941     iterations=    11 aa    -0.575124         1.40778        0.712826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66237900     iterations=     9 aa     -1.24250       -0.517557         1.72977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19525925     iterations=    14 aa    -0.389568         1.59088         1.96222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67076966     iterations=     5 aa    -0.935611        0.107066        0.890880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70663141     iterations=    15 aa     0.829889       -0.277817        0.925904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70663141     iterations=    11 aa     -1.16470       -0.798120        -3.11695    
guidesymopt> BEST orientation guidesym value     -20.71667106     for aa      1.026179770         1.964366819        0.3521251022     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5326043     RMS=    0.5913157621E-02
guidesymcheck> mean and sd:         0.4773051657        0.3425687526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6002733304        1.6002733304       -3.4656932947
guidesymcheck> mean and sd:         0.4828717525        0.3649955031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6244402000        2.3579424188       -3.8304212255
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37901 E=    -120.245834942933     steps=   64 RMS= 0.54102E-02 Markov E=    -120.532604346533     t=     2301.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37902 E=    -119.894752859380     steps=  123 RMS= 0.60934E-02 Markov E=    -120.532604346533     t=     2301.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37903 E=    -120.115026150082     steps=  111 RMS= 0.72327E-02 Markov E=    -120.532604346533     t=     2301.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37904 E=    -119.895540198558     steps=  196 RMS= 0.64295E-02 Markov E=    -120.532604346533     t=     2301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37905 E=    -119.630786155586     steps=  128 RMS= 0.58298E-02 Markov E=    -120.532604346533     t=     2301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37906 E=    -120.227140028380     steps=   81 RMS= 0.71602E-02 Markov E=    -120.532604346533     t=     2302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37907 E=    -120.462181463011     steps=   53 RMS= 0.57073E-02 Markov E=    -120.532604346533     t=     2302.0
guidesymopt> initial guidesym value for identity orientation=    -20.00226685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57654712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25829051     iterations=     8 aa     0.698150        0.682522        0.127670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24221249     iterations=    15 aa      1.89692        0.277603        -2.08909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39746558     iterations=    31 aa     -3.16243        0.627352         1.93325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33660259     iterations=    10 aa     0.770423        0.634806       -0.453634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46990173     iterations=    11 aa      1.58004        -2.51058       -0.242041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97505394     iterations=    15 aa      1.58885       -0.434881         1.29643    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57654712     iterations=    17 aa     0.927974       -0.898860E-01     1.37896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24221249     iterations=     9 aa    -0.240024        -1.66221       -0.124000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20269157     iterations=    16 aa     -1.59081       -0.744932         2.14019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33435299     iterations=     7 aa    -0.168918        0.890977       -0.933977    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57654712     iterations=    13 aa     0.723225       -0.471063        0.483128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17603510     iterations=    17 aa     0.161388         1.94727         1.72708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23667262     iterations=    12 aa     -2.13860         1.83918        -1.15670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39746558     iterations=    12 aa      2.09640       -0.135293        -1.14645    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57654712     iterations=    38 aa     0.657238         2.42513       -0.962446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37832157     iterations=     7 aa     0.878619        -1.51266        -1.59412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54516057     iterations=    11 aa      2.31351       -0.301071E-01   -0.845560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35774311     iterations=    18 aa     0.892641E-01   -0.273949         2.36711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16030531     iterations=    15 aa    -0.162794        0.217314         2.97874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00117839     iterations=     7 aa     0.952578        0.998342       -0.556277    
guidesymopt> BEST orientation guidesym value     -20.57654712     for aa     0.7232245384       -0.4710625986        0.4831282224     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4621815     RMS=    0.5707331721E-02
guidesymcheck> mean and sd:         0.5177554520        0.4746290634 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.0227340416        2.0227340416       -3.7311573040
      57        2.2254115111        2.2254115111       -3.7614743540
guidesymcheck> suggest replacing atom       57 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37908 E=     -119.6577298775 steps=  133 RMS= 0.78760E-02                               t=     2302.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37909 E=     -120.2108456275 steps=  150 RMS= 0.79844E-02                               t=     2302.2
guidesymcheck> mean and sd:         0.4903707203        0.4182449094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8629535178        2.1507997303       -3.7206960981
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37910 E=    -119.643350194224     steps=   76 RMS= 0.78108E-02 Markov E=    -120.462181463011     t=     2302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37911 E=    -119.653551249796     steps=  146 RMS= 0.74446E-02 Markov E=    -120.462181463011     t=     2302.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37912 E=    -118.498028279638     steps=  113 RMS= 0.79946E-02 Markov E=    -120.462181463011     t=     2302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37913 E=    -120.462122879668     steps=   63 RMS= 0.72388E-02 Markov E=    -120.462181463011     t=     2302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37914 E=    -119.867368896775     steps=   63 RMS= 0.71241E-02 Markov E=    -120.462122879668     t=     2302.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37915 E=    -120.530887091140     steps=  105 RMS= 0.77093E-02 Markov E=    -120.462122879668     t=     2302.5
guidesymopt> initial guidesym value for identity orientation=    -20.03472881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36723894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87922535     iterations=     6 aa     0.529468E-01    -1.14933        0.154852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04297475     iterations=     8 aa      1.31109        0.683168        -1.06626    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49231379     iterations=    11 aa    -0.970130       -0.907965E-01     1.33380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47221019     iterations=    15 aa      1.18365        -1.03636        -1.11402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36665435     iterations=    21 aa     -2.34523        0.430057E-01    -1.06024    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65488226     iterations=     8 aa    -0.977810       -0.269033       -0.799511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02496647     iterations=    10 aa      1.12331       -0.800151       -0.245311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87922535     iterations=    11 aa     -2.68417       -0.253470E-01     1.73584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50281443     iterations=    10 aa      1.23927         1.48148        0.934435E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87922535     iterations=     7 aa      1.79075         1.26666        -1.12472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49231379     iterations=    11 aa      1.40734        -1.76967       -0.293453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02496647     iterations=     8 aa      1.15669       -0.746960       -0.169120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90803608     iterations=     6 aa     -1.82813        -1.22422        0.856852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39690927     iterations=    14 aa    -0.286027E-01   -0.234484         1.18948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50281443     iterations=    10 aa      2.04295        -1.26401        -1.62604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59651734     iterations=    12 aa    -0.464803       -0.968800        -2.18200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50281443     iterations=     7 aa     -1.02516       -0.663024       -0.402268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49231379     iterations=    13 aa      2.25008         1.13328         1.07640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98962681     iterations=    16 aa     -1.65431        0.682050         1.02049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24445483     iterations=    22 aa     -2.27469         1.60513        -1.13308    
guidesymopt> BEST orientation guidesym value     -20.65488226     for aa    -0.9778099830       -0.2690327973       -0.7995112599     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5308871     RMS=    0.7709308432E-02
guidesymcheck> mean and sd:         0.4704050186        0.3376684241 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4501679795        0.3128758801 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37916 E=    -120.619274772991     steps=   90 RMS= 0.73880E-02 Markov E=    -120.530887091140     t=     2302.6
guidesymopt> initial guidesym value for identity orientation=    -19.90944959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46421997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17197299     iterations=    12 aa      1.03460       -0.862616        -2.50774    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46421997     iterations=    21 aa      1.03861        0.409048         2.20394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17701898     iterations=    13 aa     0.143339        0.119138       -0.150498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34635338     iterations=    12 aa     0.131874         1.34198        -1.69339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12671464     iterations=    16 aa    -0.779614        0.409414        0.809416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06868936     iterations=    11 aa     0.427337        0.559108        0.781742    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46421997     iterations=     8 aa     0.905929         2.37650        -1.07569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22296139     iterations=    16 aa     -2.24054         1.34052        -1.48243    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59619486     iterations=    12 aa      2.24794        0.268749       -0.665347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15098613     iterations=     8 aa    -0.830710         2.65920       -0.412653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17197299     iterations=    29 aa      1.56899        -2.20271         1.42666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98427575     iterations=    13 aa    -0.553504         1.82004        -1.17122    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59619486     iterations=    13 aa    -0.253744       -0.983524         1.10080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89609584     iterations=     9 aa      2.77350        0.430364       -0.768447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06868936     iterations=    17 aa     0.421846        0.564550        0.802585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38980198     iterations=    17 aa      1.01794         1.64126        0.258115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17701898     iterations=     9 aa     0.205580        0.103708E-02    -1.52297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21119869     iterations=    13 aa     -1.36020        0.665010         2.40132    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59619486     iterations=    11 aa    -0.856881       -0.450611       -0.432790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31982991     iterations=     7 aa    -0.362812        -2.16368         1.99872    
guidesymopt> BEST orientation guidesym value     -20.59619486     for aa    -0.8568807560       -0.4506106102       -0.4327898630     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6192748     RMS=    0.7387952015E-02
guidesymcheck> mean and sd:         0.4695824971        0.3393540222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5826539734        1.5826539734       -3.7962611061
guidesymcheck> mean and sd:         0.4726503646        0.3443305949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5335901016        1.8942585557       -3.5212391726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37917 E=    -120.258732115096     steps=   84 RMS= 0.61548E-02 Markov E=    -120.619274772991     t=     2302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37918 E=    -120.509503854794     steps=   92 RMS= 0.56489E-02 Markov E=    -120.619274772991     t=     2302.7
guidesymopt> initial guidesym value for identity orientation=    -20.29734598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73490611    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47015136     iterations=     7 aa     -1.41028         2.37579       -0.276988    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73490611     iterations=     8 aa     -1.74064         1.35069       -0.729281E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54927672     iterations=    21 aa     0.932360        -1.44744        -1.55881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45522066     iterations=    13 aa     -1.48018        0.302297         1.09649    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98191906     iterations=     9 aa     0.624920         2.16847        0.626498    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98191906     iterations=    17 aa     -1.05541        0.713600        -2.37823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54927672     iterations=    11 aa    -0.329121        -2.13950         1.98485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73490611     iterations=    13 aa     0.171083         2.45142        -1.07927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40000244     iterations=    16 aa     -2.11583        0.684627         1.82654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37487055     iterations=    11 aa     0.203349        0.109298       -0.558477    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40000244     iterations=     9 aa    -0.392029         1.72607        0.481582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64866325     iterations=    13 aa      2.33566        0.515220        0.898534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34407730     iterations=    10 aa     -1.21802        0.379941         2.78551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67628801     iterations=    18 aa     -2.35330        -1.34417         1.16378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67628801     iterations=    10 aa     0.946155        0.757353         2.73213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45522066     iterations=    15 aa     -1.09035        -1.80834        -1.71073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51185879     iterations=    17 aa    -0.206277         2.32582         2.23510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31421451     iterations=    11 aa     0.702620E-02     1.35440         1.92673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51185879     iterations=    19 aa    -0.344779E-01    -2.30549        -2.21030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34407730     iterations=    11 aa     -1.57490        -1.72279       -0.494198    
guidesymopt> BEST orientation guidesym value     -20.98191906     for aa     -1.055414561        0.7136002385        -2.378228185     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5095039     RMS=    0.5648914529E-02
guidesymcheck> mean and sd:         0.4302609156        0.3531498480 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.9009771502        1.9009771502       -3.8018719016
guidesymcheck> mean and sd:         0.4209520603        0.3275444473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5488783326        1.7735808986       -3.5852131894
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37919 E=    -119.940403507304     steps=  159 RMS= 0.73916E-02 Markov E=    -120.509503854794     t=     2302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37920 E=    -120.216407487808     steps=   95 RMS= 0.73572E-02 Markov E=    -120.509503854794     t=     2302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37921 E=    -119.492767769463     steps=   94 RMS= 0.72592E-02 Markov E=    -120.509503854794     t=     2303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37922 E=    -120.525850969300     steps=  133 RMS= 0.57916E-02 Markov E=    -120.509503854794     t=     2303.1
guidesymopt> initial guidesym value for identity orientation=    -19.94053300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64640228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11037264     iterations=     7 aa      1.88667         1.32506        0.296595    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17444709     iterations=     8 aa     -1.47807        0.371362        -1.85539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22485440     iterations=     8 aa     -2.19453        -2.00451        0.469881E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02092089     iterations=    10 aa     0.489459        -1.85075       -0.207633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15336399     iterations=    12 aa      1.08567       -0.488165        -1.92159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45905524     iterations=    15 aa     0.509318         1.10148        -2.46099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23393062     iterations=    16 aa     -1.69487        0.380535       -0.366992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12073499     iterations=     8 aa     -1.34666        0.981191         1.55600    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11687130     iterations=    10 aa     0.257312         2.45976       -0.778843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70855570     iterations=    22 aa    -0.352785        0.575185         1.46974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45905524     iterations=    12 aa    -0.981314       -0.512211         2.08592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12436655     iterations=    13 aa    -0.927424        -1.89317        -1.61138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12436655     iterations=    15 aa     -1.29630        0.574477        0.711624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11687130     iterations=    12 aa     0.928947        0.401245E-01     1.68810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93892997     iterations=     8 aa     0.301674         1.51811        0.374261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08944979     iterations=     9 aa      1.17170       -0.343397        -1.31813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00269610     iterations=     8 aa      1.84478        0.526045        -1.18971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12436655     iterations=     9 aa     -1.30456        0.560586        0.730263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18558047     iterations=    12 aa     0.313950        -1.04283        -1.30976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23393062     iterations=    18 aa     -1.69928       -0.317432        0.231641    
guidesymopt> BEST orientation guidesym value     -20.64640228     for aa      1.580968043         1.493832597        0.3979622691E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5258510     RMS=    0.5791582501E-02
guidesymcheck> mean and sd:         0.4382496033        0.3446150228 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4388891146        0.3536548542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6544688841        2.2140929210       -3.6140276513
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37923 E=    -120.088391537697     steps=  135 RMS= 0.79871E-02 Markov E=    -120.525850969300     t=     2303.2
guidesymopt> initial guidesym value for identity orientation=    -19.83536211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17307442    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17615809     iterations=    23 aa      1.02041        0.631854         2.45062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54859138     iterations=    12 aa    -0.907400       -0.248513        0.532237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17123915     iterations=    11 aa    -0.184267E-01     2.22481        -2.06265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94546140     iterations=    17 aa      1.38380         1.30162       -0.825110    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44005729     iterations=    12 aa     -1.08773        0.388603        -1.88202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39163141     iterations=    21 aa    -0.969867       -0.306329         1.73379    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44005729     iterations=    10 aa     0.603146         2.17142        0.678243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95303572     iterations=     7 aa     0.472812       -0.914575        -2.45869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78688300     iterations=     9 aa      1.17406         1.18656       -0.584979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39163141     iterations=    15 aa    -0.541722        0.711804       -0.541416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17307442     iterations=    17 aa     -1.23645        -1.02765        -3.16349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92343058     iterations=     6 aa    -0.206286       -0.339730E-01   -0.219282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94546140     iterations=    15 aa      1.78315        0.909229        -1.19631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17123915     iterations=    14 aa      1.00016         1.42548         1.60505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17615809     iterations=    14 aa     -2.42427       -0.385363        0.948868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23214958     iterations=    11 aa    -0.270449E-01     1.32670        -1.22445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17307442     iterations=    12 aa     0.983232       -0.172512E-03     1.20133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17615809     iterations=    20 aa    -0.858232       -0.979426        -2.72406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88897908     iterations=     7 aa     0.108699         3.04282       -0.336558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75930921     iterations=     7 aa     -1.20076        -1.35696       -0.955699    
guidesymopt> BEST orientation guidesym value     -20.44005729     for aa     -1.087727706        0.3886025618        -1.882020047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0883915     RMS=    0.7987095066E-02
guidesymcheck> mean and sd:         0.4547374209        0.3124979134 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4577972738        0.2987582333 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37924 E=    -119.758944949216     steps=  199 RMS= 0.77042E-02 Markov E=    -120.088391537697     t=     2303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37925 E=    -119.573315227464     steps=   77 RMS= 0.70200E-02 Markov E=    -120.088391537697     t=     2303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37926 E=    -119.768904368045     steps=  132 RMS= 0.76769E-02 Markov E=    -120.088391537697     t=     2303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37927 E=    -118.988014615992     steps=  107 RMS= 0.70871E-02 Markov E=    -120.088391537697     t=     2303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37928 E=    -120.696092839641     steps=  118 RMS= 0.63984E-02 Markov E=    -120.088391537697     t=     2303.6
guidesymopt> initial guidesym value for identity orientation=    -19.84655067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28089855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19245985     iterations=    25 aa    -0.930727        -1.86218        0.270239    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69057869     iterations=    13 aa     0.301655         2.26898        0.845873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27025319     iterations=    10 aa     0.374461         1.85378         2.19181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94202021     iterations=    11 aa     0.217605        0.558923         1.49264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19245985     iterations=    17 aa    -0.826894         1.14240         2.29702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19245985     iterations=    17 aa     -2.02368       -0.701317       -0.667545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38347239     iterations=    13 aa     0.546599         1.11442        -2.52753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38347239     iterations=     7 aa    -0.615771        0.663073       -0.345143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88157784     iterations=     8 aa      1.86682         1.99597       -0.243365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32413040     iterations=    20 aa     0.750005       -0.552176       -0.108900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23874003     iterations=    19 aa     -2.23214       -0.362624E-01    0.980813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93609266     iterations=    15 aa    -0.840105E-01    0.141676         3.10253    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69057869     iterations=    20 aa     -1.03446       -0.103117        -1.06165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32413040     iterations=    16 aa     0.992777        0.751026E-01     1.20191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23874003     iterations=     8 aa     0.601435       -0.893803       -0.294640    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69057869     iterations=    12 aa    -0.528672       -0.852960        0.615538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94202021     iterations=     9 aa     -2.16653        -1.44097        0.111508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93609266     iterations=     9 aa    -0.480766E-01    0.138743         2.70015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15064761     iterations=     9 aa     -2.21311        0.719048       -0.996703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38347239     iterations=    10 aa     0.966029E-01     1.06254        -1.88708    
guidesymopt> BEST orientation guidesym value     -20.69057869     for aa    -0.5286715456       -0.8529598737        0.6155383517     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6960928     RMS=    0.6398386692E-02
guidesymcheck> mean and sd:         0.4181056652        0.3577591343 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.5949053849        1.5949053849       -3.2942876743
      55        1.8241318010        1.8241318010       -3.7032485101
guidesymcheck> suggest replacing atom       55 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37929 E=     -120.3051731819 steps=   98 RMS= 0.64276E-02                               t=     2303.7
guidesymcheck> suggest replacing atom       30 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37930 E=     -119.3421248508 steps=   51 RMS= 0.69524E-02                               t=     2303.7
guidesymcheck> mean and sd:         0.4253024388        0.3299233539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37931 E=    -119.952120872718     steps=  109 RMS= 0.48995E-02 Markov E=    -120.696092839641     t=     2303.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37932 E=    -119.813046505588     steps=   77 RMS= 0.65441E-02 Markov E=    -120.696092839641     t=     2303.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37933 E=    -120.744733090982     steps=   73 RMS= 0.69441E-02 Markov E=    -120.696092839641     t=     2303.8
guidesymopt> initial guidesym value for identity orientation=    -19.78341236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38446179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21573031     iterations=    11 aa     0.738263       -0.777125       -0.306951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02128125     iterations=     9 aa      1.44768        0.115307        0.188361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97298299     iterations=     9 aa     -2.06195        0.729738         1.95762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71696362     iterations=     9 aa    -0.877113E-01   -0.393760         1.90335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71696362     iterations=     9 aa      2.54404        -1.38974       -0.391512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25910689     iterations=    16 aa    -0.669998        -2.45577        -1.15323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02128125     iterations=    11 aa     -1.67134        0.288948       -0.202993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14954750     iterations=    13 aa      2.12556         1.37980         1.56359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86109191     iterations=     6 aa      1.56927       -0.916256        -1.62267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02128125     iterations=     9 aa     0.437289        -1.79813        -2.01164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79329380     iterations=     7 aa     -2.37491        -1.27095       -0.662824E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64742546     iterations=     9 aa     0.331022       -0.589932         1.05133    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38446179     iterations=    15 aa    -0.932081        -1.05181        -2.49643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02128125     iterations=    12 aa      1.11501         1.15067         1.34341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97298299     iterations=    10 aa     -2.28923        0.429636         2.10959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21573031     iterations=     9 aa     -2.09509        0.359820        0.569798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22992034     iterations=     9 aa     0.801067        0.547187       -0.225496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33228070     iterations=    18 aa     0.490718E-01     2.41261       -0.777411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33228070     iterations=     9 aa     0.946570       -0.479571E-01     1.42636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86109191     iterations=     6 aa      1.41976        -1.36272        -1.93586    
guidesymopt> BEST orientation guidesym value     -20.38446179     for aa    -0.9320806421        -1.051805300        -2.496433507     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7447331     RMS=    0.6944056622E-02
guidesymcheck> mean and sd:         0.4652198459        0.3479703918 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5811151105        1.5811151105       -3.7313276135
guidesymcheck> mean and sd:         0.4615446676        0.3324921379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5379781773        3.1190932878       -3.7313276135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37934 E=    -119.760795360781     steps=  135 RMS= 0.69810E-02 Markov E=    -120.744733090982     t=     2303.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37935 E=    -119.178165690829     steps=  191 RMS= 0.72973E-02 Markov E=    -120.744733090982     t=     2304.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37936 E=    -119.760277004845     steps=  143 RMS= 0.78255E-02 Markov E=    -120.744733090982     t=     2304.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37937 E=    -121.078628431468     steps=   73 RMS= 0.62100E-02 Markov E=    -120.744733090982     t=     2304.2
guidesymopt> initial guidesym value for identity orientation=    -19.89771077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53526173    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15333272     iterations=    15 aa     0.201596         2.01087         2.27264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83035599     iterations=     8 aa    -0.423772E-02   -0.458094        0.690473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94207289     iterations=     9 aa     0.171571E-01    0.569128E-01    0.701609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43998019     iterations=    19 aa    -0.379220         2.32459       -0.590584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15333272     iterations=     7 aa    -0.552980        -2.07715         1.85807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94207289     iterations=    11 aa      2.92446         1.27908        0.457694E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53526173     iterations=    14 aa    -0.510587         2.14276       -0.616466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34560051     iterations=    11 aa      2.41747        0.187470        0.976903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15333272     iterations=    19 aa      1.19287         1.01991         1.19301    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68360749     iterations=    12 aa     -2.04414         2.02058         1.48807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34560051     iterations=    13 aa      1.17193        0.863158        -2.92136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35179454     iterations=     9 aa     -2.19495       -0.141355       -0.893602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35179454     iterations=    17 aa    -0.647950         1.21459         2.18982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03416982     iterations=    18 aa     -1.45300       -0.612878       -0.190643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24935480     iterations=    13 aa     0.746097        0.603325        0.134601E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94207289     iterations=     9 aa     -1.77650        -2.52018        0.266592E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34560051     iterations=    23 aa     -1.10520       -0.563053         2.42857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70774647     iterations=     9 aa     -2.33944        -1.25534       -0.739407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15333272     iterations=    12 aa     0.940424         1.39271         1.60361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53526173     iterations=    23 aa     -2.22562        -1.27016         1.36375    
guidesymopt> BEST orientation guidesym value     -20.68360749     for aa     -2.044141873         2.020584863         1.488070420     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0786284     RMS=    0.6209970730E-02
guidesymcheck> mean and sd:         0.4504540933        0.4023890418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.9370935579        1.9370935579       -3.0374338816
guidesymcheck> mean and sd:         0.4431768244        0.4387297797 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.8840452369        2.0675332330       -3.2557010792
      55        2.3496172569        2.4476199294       -3.7312473788
guidesymcheck> suggest replacing atom       55 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37938 E=     -119.6146256628 steps=   42 RMS= 0.70111E-02                               t=     2304.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37939 E=     -120.3157261623 steps=   70 RMS= 0.65523E-02                               t=     2304.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37940 E=    -119.868965896237     steps=  218 RMS= 0.79473E-02 Markov E=    -121.078628431468     t=     2304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37941 E=    -120.685593353841     steps=   94 RMS= 0.61798E-02 Markov E=    -121.078628431468     t=     2304.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37942 E=    -119.114653742123     steps=  130 RMS= 0.63628E-02 Markov E=    -121.078628431468     t=     2304.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37943 E=    -121.075865429834     steps=   58 RMS= 0.67630E-02 Markov E=    -121.078628431468     t=     2304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37944 E=    -118.763165447735     steps=  108 RMS= 0.62523E-02 Markov E=    -121.075865429834     t=     2304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37945 E=    -121.078619352837     steps=   59 RMS= 0.70012E-02 Markov E=    -121.075865429834     t=     2304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37946 E=    -121.077569054545     steps=   58 RMS= 0.64703E-02 Markov E=    -121.078619352837     t=     2304.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37947 E=    -120.821531127729     steps=   65 RMS= 0.57581E-02 Markov E=    -121.077569054545     t=     2304.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37948 E=    -119.686989475299     steps=  136 RMS= 0.79484E-02 Markov E=    -121.077569054545     t=     2304.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37949 E=    -121.010079899007     steps=   92 RMS= 0.68958E-02 Markov E=    -121.077569054545     t=     2304.9
guidesymopt> initial guidesym value for identity orientation=    -20.03115639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43502194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84449970     iterations=     8 aa    -0.418265        0.862904        -2.74382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14175545     iterations=    10 aa     0.902447         1.69726         1.86650    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52297071     iterations=    10 aa     -1.02833       -0.251258         1.70773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40707672     iterations=    10 aa    -0.367288E-02    -1.18266        -1.48998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99535530     iterations=     8 aa      1.58055        0.329231       -0.441225    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88405629     iterations=    14 aa      2.16407        0.464672       -0.529198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99535530     iterations=     7 aa     0.400196         1.71753         1.29328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06406083     iterations=    12 aa     -1.48859         1.29581         1.49641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03695170     iterations=    14 aa    -0.372635        -1.37183       -0.408666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01818612     iterations=    13 aa     0.815512       -0.315663         2.58681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03695170     iterations=    10 aa      2.22978        0.435660         2.61289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31799386     iterations=     9 aa    -0.439943         1.25221         2.31953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93118914     iterations=     6 aa    -0.130863         1.19596       -0.380383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52297071     iterations=     9 aa      2.10936       -0.770639        0.370492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41987238     iterations=    12 aa     0.766126       -0.627593        0.341963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28541265     iterations=    12 aa     -1.78998         2.44610        -1.37210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52297071     iterations=    14 aa     -1.02756       -0.238736         1.68728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99535530     iterations=    10 aa    -0.695799         1.99104         2.03068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10000075     iterations=    11 aa     -1.61203       -0.481894        0.314628    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88405629     iterations=     7 aa      1.87662        -1.94284        -1.43097    
guidesymopt> BEST orientation guidesym value     -20.88405629     for aa      1.876621872        -1.942843173        -1.430968004     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0100799     RMS=    0.6895812093E-02
guidesymcheck> mean and sd:         0.4188023175        0.4062941487 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.3772951619        2.3772951619       -2.6534931074
guidesymcheck> mean and sd:         0.4094240488        0.3830579690 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9754303257        2.5671713918       -3.2739410429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37950 E=    -119.480063761854     steps=   75 RMS= 0.78835E-02 Markov E=    -121.010079899007     t=     2304.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37951 E=    -119.574899893598     steps=   88 RMS= 0.58392E-02 Markov E=    -121.010079899007     t=     2305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37952 E=    -120.630698407195     steps=   64 RMS= 0.62224E-02 Markov E=    -121.010079899007     t=     2305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37953 E=    -120.109592631045     steps=   64 RMS= 0.63559E-02 Markov E=    -121.010079899007     t=     2305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37954 E=    -118.940227309568     steps=   90 RMS= 0.61140E-02 Markov E=    -121.010079899007     t=     2305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37955 E=    -120.198906928643     steps=   77 RMS= 0.79847E-02 Markov E=    -121.010079899007     t=     2305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37956 E=    -120.760903922515     steps=   78 RMS= 0.61578E-02 Markov E=    -121.010079899007     t=     2305.2
guidesymopt> initial guidesym value for identity orientation=    -20.02150909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34739677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29106247     iterations=    12 aa     0.951388       -0.493419        -2.25873    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50616180     iterations=    17 aa      1.05360       -0.188926        0.921065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25808741     iterations=    12 aa     0.135080         1.70827       -0.121835    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94301943     iterations=     8 aa      2.29199       -0.582717        -1.02108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23923066     iterations=    10 aa    -0.595802E-01    -1.49122        0.214077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19670513     iterations=     9 aa    -0.614294        -1.81786         1.87141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23923066     iterations=    14 aa      1.20434         1.24628       -0.895921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43580061     iterations=    14 aa    -0.631738        -1.06816        -2.22568    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46046875     iterations=    12 aa      2.33747        0.436506        0.861452    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43580061     iterations=    16 aa     -2.29693        0.236152        0.844455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34174191     iterations=     7 aa     0.396270         1.05210         1.24945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46046875     iterations=    17 aa      1.52359        -1.62937       -0.198468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48626499     iterations=    13 aa     0.254963         1.05664        0.815565    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94301943     iterations=    12 aa      1.61460         1.43301        0.424087E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81482587     iterations=    11 aa     0.458971        -1.97676        0.414287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34174191     iterations=     8 aa     -1.66675        -1.28201        0.166028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17891684     iterations=     7 aa     -1.44340        0.692651       -0.475572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25808741     iterations=    12 aa      1.75763       -0.493907         2.02356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25808741     iterations=    14 aa     -1.59684       -0.693518        -1.84254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29106247     iterations=     9 aa     0.391113        0.760272        0.668563    
guidesymopt> BEST orientation guidesym value     -20.94301943     for aa      2.291987967       -0.5827173762        -1.021078905     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7609039     RMS=    0.6157812424E-02
guidesymcheck> mean and sd:         0.4082387509        0.3326458426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7428071678        1.7428071678       -3.3649770250
guidesymcheck> mean and sd:         0.4150537447        0.3667890504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9793551199        2.7682657606       -3.3072358955
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37957 E=    -120.754350382934     steps=  148 RMS= 0.61736E-02 Markov E=    -120.760903922515     t=     2305.3
guidesymopt> initial guidesym value for identity orientation=    -19.97046149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39318050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23068738     iterations=    22 aa     -1.18229         1.39438         1.01177    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55927668     iterations=    11 aa     0.440197         2.33200        -1.16031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87980229     iterations=    14 aa    -0.659912        0.488550         2.23527    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55927668     iterations=    11 aa     0.765494       -0.688277       -0.350156E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09099682     iterations=    10 aa     -1.58326       -0.161599        0.402794    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95377991     iterations=     4 aa    -0.736194       -0.653902        0.554363E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55927668     iterations=    14 aa     0.596468         2.33269        -1.21841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55927668     iterations=    20 aa     0.432803       -0.968011       -0.793987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03483878     iterations=     8 aa      1.96943       -0.120592        -1.79203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45154708     iterations=     7 aa    -0.392586         1.26893       -0.699406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55927668     iterations=    21 aa     0.168550        -1.09989        -1.27605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55927668     iterations=    17 aa     -2.02234        0.712949        0.443219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25995265     iterations=    15 aa     0.859836       -0.196382E-01    -1.48278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55927668     iterations=    11 aa      1.14998        0.566097         2.08738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09017979     iterations=    12 aa     -2.31013        -2.06282       -0.504724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45154708     iterations=    12 aa      1.95908       -0.244073         1.00412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42371748     iterations=    16 aa     0.165650         1.13562        -1.73020    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95377991     iterations=    18 aa     -1.08429        0.118206        -1.46553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02872819     iterations=     9 aa     0.300435        -1.02622        0.704581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55927668     iterations=    12 aa     0.600517       -0.847472       -0.438767    
guidesymopt> BEST orientation guidesym value     -20.95377991     for aa    -0.7361939460       -0.6539020249        0.5543627764E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7543504     RMS=    0.6173616674E-02
guidesymcheck> mean and sd:         0.4108235296        0.3617399088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8183795002        1.8183795002       -3.2730841732
guidesymcheck> mean and sd:         0.4112793823        0.3412612847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7323830355        2.4198926293       -3.4782002619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37958 E=    -120.896841200596     steps=   86 RMS= 0.74922E-02 Markov E=    -120.754350382934     t=     2305.4
guidesymopt> initial guidesym value for identity orientation=    -19.89086975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24375200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98710342     iterations=    17 aa      1.93392        -2.55911        0.818109E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08167616     iterations=    13 aa     0.331348        0.535587         1.23674    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36520213     iterations=    14 aa    -0.657468        0.895335       -0.173783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06303494     iterations=     7 aa    -0.453571        -1.65997         1.15186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09092163     iterations=     9 aa     0.416011        -1.68753        -2.06241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36520213     iterations=     7 aa     -1.30312       -0.559914         2.17001    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36520213     iterations=    14 aa     -1.30292       -0.570542         2.18121    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88071012     iterations=    11 aa    -0.955984E-01     2.36614         1.01197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25650337     iterations=    11 aa     -1.99081         1.18044        -1.17397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36520213     iterations=    13 aa     -1.20107        0.120693         1.31423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14635776     iterations=    13 aa     -1.42650         1.09644        -1.08540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95046759     iterations=    15 aa    -0.449711         2.05513        0.425664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12871388     iterations=    11 aa     0.124422        -1.42803        0.155196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96705280     iterations=    12 aa      1.48484        0.790352         1.07089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74516801     iterations=    10 aa    -0.680777E-01    0.823399        0.567654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31511275     iterations=    19 aa     0.642478        -2.21425       -0.674798    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88071012     iterations=    13 aa     -1.06459        0.714325E-01    -1.36007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36520213     iterations=    12 aa      1.67716        -1.16959        0.290462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36520213     iterations=    11 aa    -0.257794         1.12427       -0.900953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23787098     iterations=     8 aa     0.784959        0.381010         2.60771    
guidesymopt> BEST orientation guidesym value     -20.88071012     for aa    -0.9559843272E-01     2.366135261         1.011965115     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8968412     RMS=    0.7492220078E-02
guidesymcheck> mean and sd:         0.4168093500        0.3556934195 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9029988098        1.9029988098       -3.1696348861
guidesymcheck> mean and sd:         0.4195783656        0.3727257149 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6317496369        2.1713729648       -3.5221709327
      28        1.7362397892        2.6877556161       -3.2643852285
guidesymcheck> suggest replacing atom       28 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37959 E=     -119.8131410968 steps=   52 RMS= 0.67320E-02                               t=     2305.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37960 E=     -119.4128345339 steps=   68 RMS= 0.66062E-02                               t=     2305.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37961 E=    -120.042274147670     steps=  138 RMS= 0.52697E-02 Markov E=    -120.896841200596     t=     2305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37962 E=    -120.723012052944     steps=  100 RMS= 0.70550E-02 Markov E=    -120.896841200596     t=     2305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37963 E=    -120.895390288155     steps=   69 RMS= 0.59668E-02 Markov E=    -120.896841200596     t=     2305.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37964 E=    -119.470316805232     steps=  106 RMS= 0.75213E-02 Markov E=    -120.895390288155     t=     2305.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37965 E=    -120.936196308998     steps=   80 RMS= 0.76394E-02 Markov E=    -120.895390288155     t=     2305.8
guidesymopt> initial guidesym value for identity orientation=    -19.79266971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30338862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03255589     iterations=    10 aa     -1.42042         1.05134        -2.61010    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90282624     iterations=    12 aa      2.18899        0.469209       -0.508977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05215580     iterations=    12 aa     -2.31963        -1.56911        -1.30973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45271489     iterations=     8 aa    -0.538507         2.13384       -0.687263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45271489     iterations=     9 aa    -0.453738         2.16541       -0.732191    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90282624     iterations=    15 aa    -0.714981         1.48375        -3.12436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57152837     iterations=     5 aa     0.752156        -1.02903        0.634934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84335143     iterations=    16 aa      1.55179        -1.20246         2.07779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93020904     iterations=     7 aa     -1.54852        0.694570       -0.797132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15704425     iterations=    14 aa    -0.819964       -0.423424       -0.844488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86182129     iterations=    11 aa     0.283524         2.28177        0.105505    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90282624     iterations=    14 aa     -1.01984       -0.792321E-03    -1.22805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26544680     iterations=    13 aa      1.65317        -1.35775        0.146395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84440547     iterations=    17 aa     0.860297         2.79704        0.242668E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70799366     iterations=    12 aa     0.630585       -0.558207        -1.39500    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58965739     iterations=    14 aa      1.51758        -1.94142        0.801645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01790876     iterations=    19 aa     -2.41079       -0.233013       -0.663393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45271489     iterations=    15 aa      1.09673       -0.578188E-01     1.23204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01790876     iterations=    15 aa     0.920209       -0.656684E-01    -1.59094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17526961     iterations=    16 aa    -0.278971         1.27985         1.61583    
guidesymopt> BEST orientation guidesym value     -20.90282624     for aa     -1.019838607       -0.7923214260E-03    -1.228045914     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9361963     RMS=    0.7639373663E-02
guidesymcheck> mean and sd:         0.3934818322        0.3874442729 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6923635645        1.6923635645       -3.2519174131
      50        1.9946963285        1.9946963285       -3.4686212699
guidesymcheck> suggest replacing atom       50 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37966 E=     -119.5785149811 steps=   53 RMS= 0.61315E-02                               t=     2305.9
guidesymcheck> suggest replacing atom       28 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37967 E=     -120.1637924134 steps=   85 RMS= 0.55617E-02                               t=     2305.9
guidesymcheck> mean and sd:         0.4144409455        0.3823498461 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37968 E=    -120.676345511573     steps=   62 RMS= 0.70245E-02 Markov E=    -120.936196308998     t=     2305.9
guidesymopt> initial guidesym value for identity orientation=    -19.82215871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59764715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05487706     iterations=    14 aa     0.325320       -0.216666        0.269630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05497258     iterations=     8 aa    -0.788540        -1.49858        0.925293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20432717     iterations=    14 aa    -0.407257         2.01578         1.04392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52751682     iterations=     9 aa     0.602382        0.858692        0.826296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10679658     iterations=     7 aa      2.34353       -0.658215        -1.94771    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60206993     iterations=    13 aa    -0.111995        -1.05171         1.39262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20432717     iterations=     8 aa    -0.666373         2.00095         1.19044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30727797     iterations=    10 aa     0.566054         1.68324       -0.447900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29008354     iterations=    13 aa     -1.07860       -0.167821E-01    -1.84280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53395007     iterations=     8 aa    -0.491132        -1.17132        -2.04981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05497258     iterations=     8 aa      1.43198        -1.18113        -1.78048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59764715     iterations=    17 aa      1.74366        -1.50563        0.138825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10679658     iterations=     8 aa      2.36025       -0.959887        -2.03027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04716137     iterations=     9 aa      1.06608         1.68658         1.34887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52751682     iterations=    12 aa     0.423974         1.00285         1.20804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35757840     iterations=    11 aa     -1.34043        -1.89817        0.347475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59764715     iterations=    22 aa    -0.921903        -1.01910         3.05061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53395007     iterations=    17 aa     0.963260       -0.429410        0.727167    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60206993     iterations=    16 aa    -0.816641         1.40116        -3.04855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59764715     iterations=    10 aa    -0.237030        0.836146       -0.839684    
guidesymopt> BEST orientation guidesym value     -20.60206993     for aa    -0.8166405599         1.401156632        -3.048545776     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6763455     RMS=    0.7024505591E-02
guidesymcheck> mean and sd:         0.4678431126        0.3865777399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4752832323        0.3954479363 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8189307370        2.7105909076       -3.4744259738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37969 E=    -120.693111281774     steps=  102 RMS= 0.70508E-02 Markov E=    -120.676345511573     t=     2306.0
guidesymopt> initial guidesym value for identity orientation=    -19.93357736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52095979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07378565     iterations=    13 aa      1.79532       -0.144976       -0.241256    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65969518     iterations=    11 aa      1.21615        0.606003         2.35817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61693214     iterations=     9 aa    -0.960785        0.209115         1.12796    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02424991     iterations=    14 aa     0.152201       -0.663236E-01   -0.761403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98941410     iterations=     6 aa      1.49204        0.574782        0.839008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66986774     iterations=     8 aa      1.67028        -2.16191        0.818400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07378565     iterations=     8 aa    -0.529723        -1.55449         1.88232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82448225     iterations=     6 aa     -1.43516       -0.709714E-01    -2.55687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82448225     iterations=     8 aa      1.01519         1.91087       -0.490372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28409664     iterations=    12 aa    -0.621198       -0.693709       -0.262867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20536169     iterations=     7 aa     0.125083        -1.31540         1.39885    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65969518     iterations=    14 aa     0.899977       -0.519453        0.626086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73436758     iterations=    15 aa      2.42105       -0.492898       -0.403237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52095979     iterations=     9 aa     0.949182        0.349739       -0.287179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03678893     iterations=    10 aa      1.03737        -1.92481        -2.24908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72019215     iterations=     8 aa     0.890067        0.563968        -1.48078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72019215     iterations=     9 aa     0.287264        0.907207       -0.199828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02424991     iterations=    17 aa      1.70551         2.72594       -0.225304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84326285     iterations=     8 aa      2.55164        0.552452        -1.87312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01843881     iterations=    17 aa     -1.23377       -0.884426        -1.18521    
guidesymopt> BEST orientation guidesym value     -20.65969518     for aa     0.8999772015       -0.5194525854        0.6260857977     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6931113     RMS=    0.7050845315E-02
guidesymcheck> mean and sd:         0.4265006563        0.3240814685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.4283946146        1.4283946146       -3.7618021764
guidesymcheck> mean and sd:         0.4062360717        0.2814784529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37970 E=    -120.353410673957     steps=  100 RMS= 0.61959E-02 Markov E=    -120.693111281774     t=     2306.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37971 E=    -120.266957372816     steps=  133 RMS= 0.74403E-02 Markov E=    -120.693111281774     t=     2306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37972 E=    -120.852057159207     steps=  117 RMS= 0.59296E-02 Markov E=    -120.693111281774     t=     2306.2
guidesymopt> initial guidesym value for identity orientation=    -19.71798029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28424997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83225948     iterations=    13 aa     -1.87198        -2.86852       -0.183707    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28979523     iterations=    12 aa     0.174193         1.16631         1.67857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72066617     iterations=    10 aa     0.116773       -0.150119        -1.94903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24107524     iterations=    19 aa     -1.42800        -1.83273        0.267508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24107524     iterations=    12 aa     0.852851        0.141983       -0.903432    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34728586     iterations=    18 aa     -2.29973       -0.752119         1.25505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64971382     iterations=    12 aa     -1.79877       -0.823435        -1.25431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28424997     iterations=    10 aa      2.13604         1.80419         1.38043    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34728586     iterations=    16 aa    -0.207889E-01    -1.13603        -1.37775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83225948     iterations=    15 aa     0.223157       -0.389158         2.87185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15357880     iterations=    11 aa     -2.22739        0.848458        -1.19470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67761136     iterations=    10 aa      1.54011        0.112772E-01     2.20980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20859485     iterations=    12 aa     -1.10068        0.728164E-01    -1.96388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93844952     iterations=     8 aa      1.52457         1.07019        0.740743    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.34728586     iterations=     9 aa      1.77933         1.96888        -1.50799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67761136     iterations=     6 aa    -0.908532        -1.03664        -1.72482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59481213     iterations=     8 aa      2.57078        -1.54805        0.450645    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.34728586     iterations=    16 aa      1.20336        0.268350         1.86841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88186803     iterations=     9 aa      1.62273        0.146735        0.534558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88186803     iterations=     9 aa      1.37562       -0.862039       -0.470815    
guidesymopt> BEST orientation guidesym value     -20.34728586     for aa      1.779331952         1.968880852        -1.507993240     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8520572     RMS=    0.5929634244E-02
guidesymcheck> mean and sd:         0.4752608757        0.4103362059 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      28        1.7885949471        1.7885949471       -3.6036718320
      57        1.8010848827        1.8010848827       -3.5637287282
      32        2.0252406071        2.0252406071       -3.1084899570
guidesymcheck> suggest replacing atom       32 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37973 E=     -120.6639923414 steps=   64 RMS= 0.62521E-02                               t=     2306.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37974 E=     -121.1729842431 steps=   66 RMS= 0.72692E-02                               t=     2306.4
guidesymcheck> mean and sd:         0.4592543299        0.3444235529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5889322793        2.0783253386       -3.3291810729
guidesymcheck> new minimum improves the energy from     -120.8520572     to     -121.1729842    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37975 E=    -121.245120635170     steps=   85 RMS= 0.74539E-02 Markov E=    -121.172984243121     t=     2306.4
guidesymopt> initial guidesym value for identity orientation=    -19.66379880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30580846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94814497     iterations=    24 aa     0.407463        -1.33503        0.565094    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31452786     iterations=    11 aa     0.106209         1.24449         1.75036    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36608119     iterations=    20 aa    -0.151680        -2.41383       -0.942494    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36608119     iterations=    18 aa     0.849285E-01     1.04832        -1.71621    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36608119     iterations=    12 aa      1.43018        -1.71424       -0.170654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84303363     iterations=    10 aa    -0.380378        0.694148E-01    -1.28463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92452620     iterations=    17 aa     -1.80187       -0.955678E-01    -1.94681    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36608119     iterations=    13 aa      1.47238        -1.67595       -0.142800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94814497     iterations=    17 aa     0.576480         1.69175       -0.413873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30580846     iterations=    18 aa    -0.497018        -2.19407        0.771770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92452620     iterations=     9 aa    -0.151213E-01    -1.45502        0.431471    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36608119     iterations=    18 aa    -0.215384        -2.42040       -0.965583    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65362396     iterations=    10 aa     -1.00205         1.89459       -0.388645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63005674     iterations=    16 aa    -0.335837        0.814759         1.53390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94814497     iterations=    10 aa     0.555818        -1.29918        0.744150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92452620     iterations=    17 aa     -1.42261       -0.713173        -1.34067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49266570     iterations=     9 aa     -1.05691        0.636027        -2.20522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73862386     iterations=    11 aa     -1.05659        -3.06857        0.187008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36608119     iterations=    17 aa     -1.03018       -0.487600         2.12511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73862386     iterations=    10 aa     -2.67018        -1.65950        0.249115    
guidesymopt> BEST orientation guidesym value     -20.65362396     for aa     -1.002050138         1.894589946       -0.3886449502     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2451206     RMS=    0.7453942549E-02
guidesymcheck> mean and sd:         0.4470284801        0.3943710715 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7570370752        1.7570370752       -3.6693514789
      36        1.8109711705        1.8109711705       -3.5907527862
guidesymcheck> suggest replacing atom       36 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37976 E=     -120.0429098461 steps=   80 RMS= 0.40861E-02                               t=     2306.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      37977 E=     -121.2450520652 steps=   68 RMS= 0.69342E-02                               t=     2306.5
guidesymcheck> mean and sd:         0.4466300595        0.3828030876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9584984260        2.5535194412       -3.1681199922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37978 E=    -120.415893361721     steps=  106 RMS= 0.70425E-02 Markov E=    -121.245120635170     t=     2306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37979 E=    -121.245090794888     steps=   75 RMS= 0.69358E-02 Markov E=    -121.245120635170     t=     2306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37980 E=    -120.781183406104     steps=   64 RMS= 0.55699E-02 Markov E=    -121.245090794888     t=     2306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37981 E=    -120.009107069946     steps=  117 RMS= 0.75772E-02 Markov E=    -121.245090794888     t=     2306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37982 E=    -121.244531813820     steps=   64 RMS= 0.69519E-02 Markov E=    -121.245090794888     t=     2306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37983 E=    -120.596505035518     steps=  111 RMS= 0.60600E-02 Markov E=    -121.244531813820     t=     2306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37984 E=    -121.245213595439     steps=   84 RMS= 0.58454E-02 Markov E=    -121.244531813820     t=     2306.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37985 E=    -120.345501559249     steps=   87 RMS= 0.76955E-02 Markov E=    -121.245213595439     t=     2306.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37986 E=    -121.214575881690     steps=  100 RMS= 0.61032E-02 Markov E=    -121.245213595439     t=     2307.0
guidesymopt> initial guidesym value for identity orientation=    -19.87479963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42027344    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75692292     iterations=    11 aa     -2.12074        -1.38683         1.33934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90420512     iterations=    12 aa     0.994541E-01    0.396334        -2.16907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44574720     iterations=     9 aa    -0.786316       -0.534740       -0.146003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99915999     iterations=    28 aa    -0.334723       -0.191334        0.365405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85077710     iterations=    14 aa     0.128382        0.794256        0.493510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85077710     iterations=     9 aa     0.924873        0.144914        -1.86713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07230632     iterations=    11 aa      1.35338         1.07688         1.21136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88727715     iterations=     9 aa     0.322399E-01    0.319743E-01    -2.40434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36499871     iterations=     8 aa      2.12891         1.80122         1.30539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88727715     iterations=     8 aa     -2.06556        -2.34676       -0.499198E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34387482     iterations=     9 aa      1.62855         2.37779         1.86202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99915999     iterations=    11 aa      1.63560        -2.51157       -0.564588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42027344     iterations=    14 aa     0.529749        0.909086        0.635491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42027344     iterations=    12 aa    -0.285070         1.22209         1.97721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34387482     iterations=    15 aa     -1.13817        0.446656        0.858625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07230632     iterations=    13 aa    -0.868980E-01     2.05318        -2.06124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36499871     iterations=    16 aa      2.35148         1.17737         1.17490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36499871     iterations=    15 aa    -0.719225        0.510677        0.331884    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88727715     iterations=    10 aa     -1.11586        -2.90965       -0.385720E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42027344     iterations=     9 aa     -1.22370        -1.73740        0.314570    
guidesymopt> BEST orientation guidesym value     -20.75692292     for aa     -2.120735856        -1.386825051         1.339335844     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2145759     RMS=    0.6103219437E-02
guidesymcheck> mean and sd:         0.4357406226        0.3543929663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4602050491        0.3986581798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7056269666        2.0872890300       -3.4389306044
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37987 E=    -121.215110278069     steps=   57 RMS= 0.70733E-02 Markov E=    -121.214575881690     t=     2307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37988 E=    -120.889246938481     steps=  115 RMS= 0.65550E-02 Markov E=    -121.215110278069     t=     2307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37989 E=    -120.234365298462     steps=   75 RMS= 0.79905E-02 Markov E=    -121.215110278069     t=     2307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37990 E=    -119.215703212971     steps=  107 RMS= 0.72656E-02 Markov E=    -121.215110278069     t=     2307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37991 E=    -119.929858556114     steps=   61 RMS= 0.72921E-02 Markov E=    -121.215110278069     t=     2307.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37992 E=    -120.007617347522     steps=   93 RMS= 0.57090E-02 Markov E=    -121.215110278069     t=     2307.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37993 E=    -120.124702722729     steps=   77 RMS= 0.59945E-02 Markov E=    -121.215110278069     t=     2307.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37994 E=    -121.367170281443     steps=   86 RMS= 0.72120E-02 Markov E=    -121.215110278069     t=     2307.4
guidesymopt> initial guidesym value for identity orientation=    -19.70670166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13039492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28430098     iterations=     7 aa     0.260256         1.00373        -1.88524    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69737588     iterations=    11 aa     -2.19304        0.270640        0.667345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24309779     iterations=    12 aa    -0.438601         1.44006         2.33903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16133091     iterations=    11 aa     0.429090        -1.02237         1.97886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88032201     iterations=     7 aa     -1.92272        -1.56030        0.709388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75160912     iterations=     8 aa      1.24766         1.55936         1.94043    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69737588     iterations=     9 aa    -0.597347E-01     2.29842       -0.948315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22497828     iterations=     7 aa      2.00224        0.892273       -0.333056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77674576     iterations=     7 aa    -0.864607       -0.801500         1.16537    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69737588     iterations=    10 aa     -1.03680         1.89912       -0.431680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13039492     iterations=     7 aa     0.128306         1.13329         1.40643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59281687     iterations=    11 aa      1.89648       -0.463474        0.283359    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69737588     iterations=    12 aa     -1.66369         1.33427        0.300057E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56489403     iterations=    21 aa     0.939418E-01    0.751039        0.670599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28430098     iterations=    12 aa    -0.826945        0.352128        0.753279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97731145     iterations=     8 aa      1.62118        0.441300E-01    0.143601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04493330     iterations=    11 aa     0.428185        -2.01222       -0.595197    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04493330     iterations=    11 aa     -2.13369        -1.61753        -1.70748    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83392585     iterations=    14 aa     0.796473       -0.518796         1.34138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93607225     iterations=     6 aa    -0.241831       -0.177052        0.369886    
guidesymopt> BEST orientation guidesym value     -20.69737588     for aa     -2.193043163        0.2706395230        0.6673452576     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3671703     RMS=    0.7211983303E-02
guidesymcheck> mean and sd:         0.4236309072        0.3319019558 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314104881        0.3665741948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6381143265        1.9276399734       -3.0961661284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37995 E=    -119.961021102884     steps=  126 RMS= 0.62154E-02 Markov E=    -121.367170281443     t=     2307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37996 E=    -121.367009618757     steps=   59 RMS= 0.76872E-02 Markov E=    -121.367170281443     t=     2307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37997 E=    -120.336584428892     steps=   68 RMS= 0.74700E-02 Markov E=    -121.367009618757     t=     2307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37998 E=    -121.367535979497     steps=   61 RMS= 0.49825E-02 Markov E=    -121.367009618757     t=     2307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      37999 E=    -121.028536589487     steps=   56 RMS= 0.66990E-02 Markov E=    -121.367535979497     t=     2307.6
guidesymopt> initial guidesym value for identity orientation=    -19.48342467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12956103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58754754     iterations=    14 aa     0.115014       -0.704420        0.768585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02999727     iterations=     9 aa      1.00879        -1.45265        -1.42452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12188197     iterations=    16 aa     0.985742        0.557841       -0.525838E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72912718     iterations=     8 aa      1.83485         1.68577        -1.08566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12188197     iterations=    10 aa     -1.04851        -1.78007        0.622681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66654912     iterations=    11 aa     0.534820         1.84679        0.533461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12188197     iterations=    18 aa      1.20090       -0.120684        -1.14095    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96375872     iterations=    14 aa      1.29566       -0.921283         1.59571    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71138081     iterations=    11 aa     0.296711        -1.01689        -1.09239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22548177     iterations=    11 aa     0.789633        -2.18196       -0.366734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02999727     iterations=    11 aa     -1.51445       -0.522911        0.568073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65232162     iterations=    10 aa      1.32190         2.59422       -0.749599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73197603     iterations=     8 aa      1.54359        0.415642       -0.373904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22548177     iterations=    11 aa    -0.853651        -2.39137       -0.994026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23257171     iterations=    15 aa     0.698051         1.12836        -2.56750    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79278862     iterations=     9 aa    -0.336971        0.364631E-01    -1.34255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96375872     iterations=     7 aa     0.625752        -1.28406        0.797195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22865361     iterations=    15 aa    -0.616019       -0.736973        0.326580    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71138081     iterations=    10 aa     -2.25724       -0.563186E-01    0.807478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12956103     iterations=    17 aa     -2.18238       -0.320205E-01   -0.819325    
guidesymopt> BEST orientation guidesym value     -20.71138081     for aa     -2.257240104       -0.5631860706E-01    0.8074776355     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0285366     RMS=    0.6698991972E-02
guidesymcheck> mean and sd:         0.4244241899        0.3599545612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5544061876        1.5544061876       -4.1195552399
guidesymcheck> mean and sd:         0.4406890997        0.3991942884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7842661395        3.3386723271       -4.1195552399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38000 E=    -120.444699564582     steps=   56 RMS= 0.70972E-02 Markov E=    -121.028536589487     t=     2307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38001 E=    -120.738828960585     steps=   75 RMS= 0.70346E-02 Markov E=    -121.028536589487     t=     2307.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38002 E=    -121.401047712106     steps=   67 RMS= 0.68476E-02 Markov E=    -121.028536589487     t=     2307.8
guidesymopt> initial guidesym value for identity orientation=    -19.65771768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18801020    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76708248     iterations=    13 aa      1.08413        0.331426E-01     1.33154    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76165711     iterations=    11 aa      1.48174        -2.71971        0.243597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24813955     iterations=    23 aa     -1.02695        0.802270E-01    -1.41863    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76708248     iterations=    15 aa      2.85938         1.36589        -1.57222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79615948     iterations=     8 aa      1.40337        -2.61284       -0.660211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76165711     iterations=     7 aa     -2.99667        0.463907       -0.186941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06141809     iterations=    12 aa    -0.822104        -1.26325       -0.698513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06141809     iterations=     9 aa    -0.216654        -1.45205       -0.422542E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42508043     iterations=     7 aa    -0.983629       -0.791781         2.69664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18801020     iterations=    18 aa     -2.40698       -0.852757E-01   -0.528729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78153980     iterations=    15 aa     -1.33650       -0.797913        0.105765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06437924     iterations=     7 aa      1.48268        0.639704        0.648732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78153980     iterations=     7 aa     0.462650         1.68103         1.26834    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76708248     iterations=    11 aa     -2.28888       -0.453703        0.992511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32829704     iterations=    10 aa     -1.08030        -1.82405        0.441659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06437924     iterations=    11 aa     -1.25530        -1.12784         1.14601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18801020     iterations=     8 aa     0.808249        0.137810       -0.783534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06141809     iterations=     8 aa     0.819722        -1.34128         1.11448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06141809     iterations=    10 aa      1.81686        0.693381        -1.53124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06141809     iterations=    15 aa    -0.695775         1.59861        0.830281    
guidesymopt> BEST orientation guidesym value     -20.76708248     for aa      1.084130048        0.3314264872E-01     1.331535600     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4010477     RMS=    0.6847627933E-02
guidesymcheck> mean and sd:         0.4272535945        0.3732649578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7509091979        1.7509091979       -3.1998197471
guidesymcheck> mean and sd:         0.3967454987        0.3120647438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3862724992        1.6337934689       -3.9124889157
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38003 E=    -119.928950021972     steps=  104 RMS= 0.54083E-02 Markov E=    -121.401047712106     t=     2307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38004 E=    -120.175060539420     steps=   90 RMS= 0.64250E-02 Markov E=    -121.401047712106     t=     2307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38005 E=    -121.317586365772     steps=   48 RMS= 0.64556E-02 Markov E=    -121.401047712106     t=     2308.0
guidesymopt> initial guidesym value for identity orientation=    -19.69563147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27455256    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40145715     iterations=    13 aa     0.297706        0.993110        -1.88937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40145715     iterations=     9 aa      1.74153        -1.45767        0.152861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27455256     iterations=    18 aa    -0.745147         1.02624         2.94651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72084695     iterations=    17 aa     0.701902E-01   -0.705083E-01    0.581669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12150100     iterations=    10 aa     -1.38782       -0.841027        -1.34942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85911818     iterations=    10 aa     -1.98624        -2.41474        0.731625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12761088     iterations=    12 aa     -1.55361       -0.281106        0.447581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97551052     iterations=     9 aa      1.66949        -1.40401       -0.996497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85911818     iterations=    13 aa      1.48588         2.52340       -0.660612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12150100     iterations=    17 aa     -1.16552         1.43663         1.26385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39018849     iterations=    16 aa    -0.501219       -0.877128        0.667489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12761088     iterations=    10 aa     -1.42696        0.695788       -0.546530    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67698896     iterations=    11 aa    -0.847746        -1.16473        -2.61187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28294707     iterations=    18 aa     0.683800       -0.972263         2.28676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40145715     iterations=    20 aa      1.71118        -1.49137        0.131769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28294707     iterations=    17 aa     0.231020        -1.00927         1.59771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12150100     iterations=    17 aa      1.87913       -0.614216         2.17650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77247081     iterations=     7 aa     0.422433         2.68623        0.107954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87410091     iterations=    13 aa     -1.48642         1.19260        0.434852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27455256     iterations=    14 aa     0.809579       -0.733319        -2.46497    
guidesymopt> BEST orientation guidesym value     -20.67698896     for aa    -0.8477457035        -1.164733089        -2.611867711     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3175864     RMS=    0.6455636653E-02
guidesymcheck> mean and sd:         0.4326306180        0.3648480775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8548272785        1.8548272785       -3.1804488045
guidesymcheck> mean and sd:         0.4244941034        0.3624666926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8425752406        2.0838546832       -3.7298341187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38006 E=    -119.886635790919     steps=  182 RMS= 0.66093E-02 Markov E=    -121.317586365772     t=     2308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38007 E=    -121.230492467188     steps=   59 RMS= 0.75042E-02 Markov E=    -121.317586365772     t=     2308.1
guidesymopt> initial guidesym value for identity orientation=    -19.71514050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29710477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27863496     iterations=     9 aa     -1.17826         2.24037         1.09750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83469674     iterations=    25 aa     0.167331        0.430406        -2.32072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80155074     iterations=    15 aa     0.164819       -0.183656        -2.49763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21237316     iterations=     7 aa     0.686706E-01   -0.905924         1.72006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18114432     iterations=    12 aa    -0.206300         2.00004        -1.99322    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39647518     iterations=     9 aa     -1.07630       -0.754678         2.65306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18114432     iterations=    10 aa    -0.305469        -2.23771        -2.22352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19769181     iterations=     9 aa     0.208119         1.66647        0.358426E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27863496     iterations=     7 aa    -0.862048       -0.373259       -0.982483    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75962151     iterations=     9 aa      1.14144        0.429972         1.94831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42869594     iterations=    18 aa     0.784433        -2.32285         1.41013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79286069     iterations=     8 aa     -1.12846        -2.29882        -1.75780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02511471     iterations=    13 aa      1.26600        -1.92621        -1.30130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21237316     iterations=     9 aa     -1.82235         2.21402         1.19855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00762402     iterations=     8 aa    -0.559206        -2.79960         1.04685    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00762402     iterations=    10 aa     -1.67756         1.94120       -0.686348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19769181     iterations=    12 aa     0.890311        -1.30841         1.19684    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75962151     iterations=    14 aa    -0.811050        -1.17480        -2.56117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70008240     iterations=     8 aa     0.806828        -2.22074        0.467962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01661460     iterations=     9 aa      2.67474        0.372610       -0.586718E-01
guidesymopt> BEST orientation guidesym value     -20.75962151     for aa    -0.8110500781        -1.174795500        -2.561167636     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2304925     RMS=    0.7504193769E-02
guidesymcheck> mean and sd:         0.4227360065        0.3639387022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8380893677        1.8380893677       -3.1566804142
guidesymcheck> mean and sd:         0.4202054668        0.3593962050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8128171378        2.0840432287       -3.6802160223
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38008 E=    -120.082126883167     steps=   68 RMS= 0.69801E-02 Markov E=    -121.230492467188     t=     2308.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38009 E=    -121.489563641583     steps=  103 RMS= 0.79882E-02 Markov E=    -121.230492467188     t=     2308.3
guidesymopt> initial guidesym value for identity orientation=    -19.76040011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27078031    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13009883     iterations=     9 aa     0.793875        -1.65174        -1.54212    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51318194     iterations=     6 aa      1.37191        -1.69430       -0.230586E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75944975     iterations=    13 aa     -2.26893       -0.813102         1.15462    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92861901     iterations=    15 aa     0.867093        -2.27991        -1.50157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71014852     iterations=    20 aa     -1.02746        0.370468         2.53627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51318194     iterations=    11 aa    -0.143034        0.999844        -1.02662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32625525     iterations=    18 aa    -0.923214        -1.18165       -0.893906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51318194     iterations=    15 aa    -0.633144        -2.31384        -1.03080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32625525     iterations=    10 aa      1.26462        -1.06450         1.57707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84484888     iterations=    10 aa     0.381127E-01     1.46254        0.987592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37329828     iterations=    20 aa      2.05159         1.19641       -0.201299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38125113     iterations=     9 aa     -1.07865        0.238637        -1.65913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80166791     iterations=    10 aa     0.700960E-01   -0.260513E-01    0.367569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90102920     iterations=    12 aa      2.70496       -0.252424E-01    -1.11019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51318194     iterations=     7 aa     -1.15228       -0.508140         2.31649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05127406     iterations=    13 aa    -0.463997        0.462980E-01   -0.610932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05127406     iterations=     7 aa      2.63618        0.497760       -0.156276E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91805719     iterations=     9 aa     0.260141        -1.78036        -1.49384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52199913     iterations=    20 aa     -1.87903       -0.856798       -0.294358    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75944975     iterations=    21 aa      1.09168        0.201808E-01     1.34487    
guidesymopt> BEST orientation guidesym value     -20.75944975     for aa      1.091683282        0.2018080001E-01     1.344870633     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4895636     RMS=    0.7988162146E-02
guidesymcheck> mean and sd:         0.4081041630        0.3167197106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6013062495        1.6013062495       -3.0065140773
guidesymcheck> mean and sd:         0.4085614452        0.3157535763 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4244036189        2.2408387259       -3.1497493582
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38010 E=    -119.358741553995     steps=  109 RMS= 0.74324E-02 Markov E=    -121.489563641583     t=     2308.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38011 E=    -121.469310747137     steps=   64 RMS= 0.68179E-02 Markov E=    -121.489563641583     t=     2308.4
guidesymopt> initial guidesym value for identity orientation=    -19.68739081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35340378    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74361777     iterations=     9 aa     -1.77956         1.19590        0.147154    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74361777     iterations=    10 aa      1.95849         2.00677        -1.53154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18943749     iterations=     9 aa    -0.752139         1.65230        -1.56382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97060785     iterations=    11 aa      2.29897         1.40875        0.207232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07383275     iterations=     9 aa     0.616002        0.325146         1.18137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54515287     iterations=    16 aa      1.01935        -2.27646         1.49323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97060785     iterations=    14 aa    -0.428657        0.289485        -1.59148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54515287     iterations=     8 aa     -2.01754       -0.497251       -0.502629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35340378     iterations=    10 aa    -0.613454       -0.762568        0.373706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82933253     iterations=    12 aa     0.184008       -0.844773       -0.155782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91242203     iterations=    14 aa    -0.281908        0.205393       -0.214633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29574006     iterations=    16 aa      2.48665       -0.763086       -0.904538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54515287     iterations=    15 aa    -0.174274        -2.20328         1.01575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54515287     iterations=    15 aa    -0.760006        -1.97067        0.685005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95693303     iterations=     7 aa     -1.62115         2.14681        0.339880E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54515287     iterations=    12 aa    -0.586528         3.10822        -1.74090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78047388     iterations=     8 aa    -0.308874E-01   -0.149048        -2.79698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46010530     iterations=    24 aa     -1.11818       -0.214792         1.92233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85801954     iterations=    14 aa     0.375658        -2.11952        -1.23690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74473420     iterations=     8 aa     -1.07376         1.03501         1.38231    
guidesymopt> BEST orientation guidesym value     -20.74361777     for aa      1.958489524         2.006769569        -1.531536130     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4693107     RMS=    0.6817904403E-02
guidesymcheck> mean and sd:         0.4076704359        0.3202146914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5141163581        1.5141163581       -3.6478020173
guidesymcheck> mean and sd:         0.4176503921        0.3336832506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8253855955        1.9970755254       -2.9605467733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38012 E=    -119.193017384378     steps=  107 RMS= 0.75644E-02 Markov E=    -121.469310747137     t=     2308.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38013 E=    -120.758714278102     steps=   80 RMS= 0.68379E-02 Markov E=    -121.469310747137     t=     2308.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38014 E=    -120.584406703977     steps=  111 RMS= 0.75109E-02 Markov E=    -121.469310747137     t=     2308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38015 E=    -119.900049713006     steps=   96 RMS= 0.54230E-02 Markov E=    -121.469310747137     t=     2308.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38016 E=    -121.830061674700     steps=   98 RMS= 0.75991E-02 Markov E=    -121.469310747137     t=     2308.7
guidesymopt> initial guidesym value for identity orientation=    -19.56630728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17174373    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73621746     iterations=    10 aa     -1.63795        0.199035       -0.960769    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77857216     iterations=     9 aa     -1.34634        -2.64267         1.58319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70602788     iterations=     5 aa    -0.160861        0.357613         1.38999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65823839     iterations=    11 aa    -0.336585       -0.298771E-01   -0.654339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13454360     iterations=    11 aa     -1.14229         1.44351         1.12354    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77857216     iterations=    16 aa     0.973088         2.33112        -1.32059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95811789     iterations=    12 aa      1.09317         1.46364         1.39343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82795774     iterations=     9 aa     0.437672       -0.214520        0.774739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73621746     iterations=    19 aa    -0.868524E-01     1.87318         1.67931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22623164     iterations=    11 aa    -0.329364         1.29147         2.02400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22623164     iterations=    14 aa     -2.04746         1.34025        -1.39560    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77857216     iterations=     8 aa      1.12400        0.430107         1.92252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88769734     iterations=     8 aa      1.61583       -0.489029E-01    0.648864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13454360     iterations=    13 aa      1.39435         1.19609        -1.10961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27854815     iterations=    11 aa     0.292656        -2.35307       -0.689052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76720156     iterations=    11 aa     -1.12043        0.895925E-01    0.346319    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77857216     iterations=     9 aa     -2.24954        0.209050E-01    0.787730    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77857216     iterations=    13 aa     0.771893       -0.640691        0.167593E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27854815     iterations=    16 aa    -0.597928E-02    -2.41349       -0.806310    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77857216     iterations=    15 aa     -2.04882        -1.58752         1.39012    
guidesymopt> BEST orientation guidesym value     -20.77857216     for aa     -2.249543736        0.2090496538E-01    0.7877297771     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8300617     RMS=    0.7599128279E-02
guidesymcheck> mean and sd:         0.4054718657        0.3022626982 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4094595107        0.3206922870 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38017 E=    -120.471071475803     steps=   98 RMS= 0.78266E-02 Markov E=    -121.830061674700     t=     2308.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38018 E=    -120.422371804914     steps=  187 RMS= 0.63756E-02 Markov E=    -121.830061674700     t=     2308.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38019 E=    -120.990542887607     steps=   86 RMS= 0.71741E-02 Markov E=    -121.830061674700     t=     2309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38020 E=    -120.790273248645     steps=   76 RMS= 0.56089E-02 Markov E=    -121.830061674700     t=     2309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38021 E=    -120.046269399241     steps=   97 RMS= 0.61221E-02 Markov E=    -121.830061674700     t=     2309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38022 E=    -121.830152506634     steps=   81 RMS= 0.48929E-02 Markov E=    -121.830061674700     t=     2309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38023 E=    -121.088591425431     steps=   65 RMS= 0.49328E-02 Markov E=    -121.830152506634     t=     2309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38024 E=    -120.864221899108     steps=   69 RMS= 0.71513E-02 Markov E=    -121.830152506634     t=     2309.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38025 E=    -121.286687122754     steps=   91 RMS= 0.61405E-02 Markov E=    -121.830152506634     t=     2309.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38026 E=    -120.913934823581     steps=   69 RMS= 0.67825E-02 Markov E=    -121.830152506634     t=     2309.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38027 E=    -120.330252572149     steps=   65 RMS= 0.59653E-02 Markov E=    -121.830152506634     t=     2309.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38028 E=    -121.094197154690     steps=  100 RMS= 0.79292E-02 Markov E=    -121.830152506634     t=     2309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38029 E=    -119.299327814626     steps=  133 RMS= 0.64915E-02 Markov E=    -121.830152506634     t=     2309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38030 E=    -120.799456717804     steps=   96 RMS= 0.73775E-02 Markov E=    -121.830152506634     t=     2309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38031 E=    -121.079030594182     steps=   66 RMS= 0.79520E-02 Markov E=    -121.830152506634     t=     2309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38032 E=    -120.524564460786     steps=   77 RMS= 0.76752E-02 Markov E=    -121.830152506634     t=     2309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38033 E=    -118.956605115742     steps=  104 RMS= 0.74079E-02 Markov E=    -121.830152506634     t=     2309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38034 E=    -121.111645675980     steps=   82 RMS= 0.63549E-02 Markov E=    -121.830152506634     t=     2309.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38035 E=    -120.870408207330     steps=   71 RMS= 0.77104E-02 Markov E=    -121.830152506634     t=     2309.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38036 E=    -120.107905130626     steps=  110 RMS= 0.60972E-02 Markov E=    -121.830152506634     t=     2309.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38037 E=    -120.589197687543     steps=   83 RMS= 0.68723E-02 Markov E=    -121.830152506634     t=     2309.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38038 E=    -119.906411775853     steps=   73 RMS= 0.69876E-02 Markov E=    -121.830152506634     t=     2309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38039 E=    -121.270592613284     steps=   83 RMS= 0.56894E-02 Markov E=    -121.830152506634     t=     2309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38040 E=    -121.829829296078     steps=   60 RMS= 0.51438E-02 Markov E=    -121.830152506634     t=     2310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38041 E=    -121.296187843708     steps=   58 RMS= 0.75414E-02 Markov E=    -121.829829296078     t=     2310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38042 E=    -119.391530820152     steps=   83 RMS= 0.78084E-02 Markov E=    -121.829829296078     t=     2310.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38043 E=    -119.253517702573     steps=   79 RMS= 0.70433E-02 Markov E=    -121.829829296078     t=     2310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38044 E=    -118.490910359260     steps=   92 RMS= 0.61996E-02 Markov E=    -121.829829296078     t=     2310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38045 E=    -119.048008874725     steps=  159 RMS= 0.78862E-02 Markov E=    -121.829829296078     t=     2310.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38046 E=    -121.218831494686     steps=   92 RMS= 0.54978E-02 Markov E=    -121.829829296078     t=     2310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38047 E=    -121.296923453253     steps=   53 RMS= 0.72900E-02 Markov E=    -121.829829296078     t=     2310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38048 E=    -121.255239424718     steps=   57 RMS= 0.76364E-02 Markov E=    -121.829829296078     t=     2310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38049 E=    -121.491764128916     steps=   68 RMS= 0.53407E-02 Markov E=    -121.829829296078     t=     2310.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38050 E=    -120.318825849857     steps=  112 RMS= 0.55298E-02 Markov E=    -121.829829296078     t=     2310.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38051 E=    -120.972477969769     steps=  141 RMS= 0.41016E-02 Markov E=    -121.829829296078     t=     2310.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38052 E=    -119.952144868312     steps=  124 RMS= 0.65045E-02 Markov E=    -121.829829296078     t=     2310.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38053 E=    -119.910296644555     steps=   65 RMS= 0.59665E-02 Markov E=    -121.829829296078     t=     2310.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38054 E=    -121.830020312573     steps=   79 RMS= 0.62799E-02 Markov E=    -121.829829296078     t=     2310.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38055 E=    -121.829623087351     steps=   89 RMS= 0.69223E-02 Markov E=    -121.830020312573     t=     2310.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38056 E=    -120.063610718153     steps=  157 RMS= 0.69765E-02 Markov E=    -121.829623087351     t=     2310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38057 E=    -119.251388820449     steps=  172 RMS= 0.68066E-02 Markov E=    -121.829623087351     t=     2310.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38058 E=    -120.653020356708     steps=   70 RMS= 0.77023E-02 Markov E=    -121.829623087351     t=     2310.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38059 E=    -121.828992337796     steps=   88 RMS= 0.77385E-02 Markov E=    -121.829623087351     t=     2311.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38060 E=    -121.305000898927     steps=   55 RMS= 0.74566E-02 Markov E=    -121.828992337796     t=     2311.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38061 E=    -120.816762021089     steps=   80 RMS= 0.68443E-02 Markov E=    -121.828992337796     t=     2311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38062 E=    -121.030620473285     steps=  101 RMS= 0.77337E-02 Markov E=    -121.828992337796     t=     2311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38063 E=    -120.491790860397     steps=   86 RMS= 0.73746E-02 Markov E=    -121.828992337796     t=     2311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38064 E=    -121.829917073958     steps=  108 RMS= 0.70364E-02 Markov E=    -121.828992337796     t=     2311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38065 E=    -119.389977540382     steps=  121 RMS= 0.55097E-02 Markov E=    -121.829917073958     t=     2311.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38066 E=    -121.829937390232     steps=   81 RMS= 0.58744E-02 Markov E=    -121.829917073958     t=     2311.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38067 E=    -121.197870181810     steps=   64 RMS= 0.62700E-02 Markov E=    -121.829937390232     t=     2311.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38068 E=    -121.449743419911     steps=   59 RMS= 0.71434E-02 Markov E=    -121.829937390232     t=     2311.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38069 E=    -121.101584607194     steps=  143 RMS= 0.52961E-02 Markov E=    -121.829937390232     t=     2311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38070 E=    -120.828952254983     steps=   98 RMS= 0.70291E-02 Markov E=    -121.829937390232     t=     2311.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38071 E=    -121.829896774407     steps=   69 RMS= 0.55134E-02 Markov E=    -121.829937390232     t=     2311.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38072 E=    -121.356478953012     steps=   67 RMS= 0.72675E-02 Markov E=    -121.829896774407     t=     2311.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38073 E=    -119.344716028474     steps=   95 RMS= 0.73925E-02 Markov E=    -121.829896774407     t=     2311.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38074 E=    -121.125644692570     steps=  102 RMS= 0.73617E-02 Markov E=    -121.829896774407     t=     2311.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38075 E=    -119.345540727307     steps=  119 RMS= 0.47616E-02 Markov E=    -121.829896774407     t=     2311.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38076 E=    -121.396726368262     steps=   72 RMS= 0.71018E-02 Markov E=    -121.829896774407     t=     2311.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38077 E=    -120.067613169597     steps=   78 RMS= 0.72838E-02 Markov E=    -121.829896774407     t=     2311.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38078 E=    -121.282721495803     steps=   57 RMS= 0.53182E-02 Markov E=    -121.829896774407     t=     2311.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38079 E=    -121.052402960832     steps=   87 RMS= 0.64920E-02 Markov E=    -121.829896774407     t=     2312.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38080 E=    -120.882122308841     steps=   80 RMS= 0.75606E-02 Markov E=    -121.829896774407     t=     2312.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38081 E=    -120.496787519491     steps=  144 RMS= 0.79902E-02 Markov E=    -121.829896774407     t=     2312.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38082 E=    -120.635070400941     steps=   67 RMS= 0.60826E-02 Markov E=    -121.829896774407     t=     2312.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38083 E=    -120.450778726334     steps=  126 RMS= 0.57392E-02 Markov E=    -121.829896774407     t=     2312.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38084 E=    -119.371324489609     steps=  121 RMS= 0.62416E-02 Markov E=    -121.829896774407     t=     2312.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38085 E=    -119.977421044570     steps=  102 RMS= 0.58998E-02 Markov E=    -121.829896774407     t=     2312.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38086 E=    -120.154286767582     steps=   98 RMS= 0.62637E-02 Markov E=    -121.829896774407     t=     2312.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38087 E=    -119.971091409466     steps=  123 RMS= 0.68911E-02 Markov E=    -121.829896774407     t=     2312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38088 E=    -121.828856279514     steps=   61 RMS= 0.79050E-02 Markov E=    -121.829896774407     t=     2312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38089 E=    -121.830074517286     steps=   89 RMS= 0.68608E-02 Markov E=    -121.828856279514     t=     2312.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38090 E=    -121.395307215498     steps=  146 RMS= 0.70936E-02 Markov E=    -121.830074517286     t=     2312.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38091 E=    -120.986862743511     steps=   75 RMS= 0.70370E-02 Markov E=    -121.830074517286     t=     2312.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38092 E=    -121.067782285708     steps=   68 RMS= 0.62405E-02 Markov E=    -121.830074517286     t=     2312.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38093 E=    -120.264158904695     steps=   78 RMS= 0.71803E-02 Markov E=    -121.830074517286     t=     2312.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38094 E=    -120.635777387900     steps=   59 RMS= 0.69648E-02 Markov E=    -121.830074517286     t=     2312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38095 E=    -121.366139448458     steps=   96 RMS= 0.61011E-02 Markov E=    -121.830074517286     t=     2312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38096 E=    -120.201145927084     steps=   88 RMS= 0.71901E-02 Markov E=    -121.830074517286     t=     2313.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38097 E=    -119.884005140210     steps=   64 RMS= 0.79024E-02 Markov E=    -121.830074517286     t=     2313.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38098 E=    -120.791845001105     steps=   87 RMS= 0.77840E-02 Markov E=    -121.830074517286     t=     2313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38099 E=    -120.917162294748     steps=  101 RMS= 0.73841E-02 Markov E=    -121.830074517286     t=     2313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38100 E=    -120.917216792274     steps=   71 RMS= 0.54877E-02 Markov E=    -121.830074517286     t=     2313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38101 E=    -121.291925311687     steps=   82 RMS= 0.66864E-02 Markov E=    -121.830074517286     t=     2313.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38102 E=    -121.100646220922     steps=   73 RMS= 0.78322E-02 Markov E=    -121.830074517286     t=     2313.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38103 E=    -119.509126010243     steps=  187 RMS= 0.51174E-02 Markov E=    -121.830074517286     t=     2313.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38104 E=    -119.664413329726     steps=   94 RMS= 0.65319E-02 Markov E=    -121.830074517286     t=     2313.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38105 E=    -121.152615182190     steps=   55 RMS= 0.53807E-02 Markov E=    -121.830074517286     t=     2313.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38106 E=    -121.379523343780     steps=   56 RMS= 0.79362E-02 Markov E=    -121.830074517286     t=     2313.5
guidesymopt> initial guidesym value for identity orientation=    -19.39178274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13679432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.47335205     iterations=    21 aa     0.584081E-01    0.694348E-01     1.15570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62135431     iterations=     8 aa     -2.28039       -0.730990         1.10793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75623078     iterations=     9 aa     -2.26826        0.701146       -0.258962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.42724398     iterations=     8 aa      2.39876         1.38439       -0.361398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55571950     iterations=     8 aa    -0.711437        0.990677        0.648184    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62135431     iterations=    15 aa     -1.44027         1.59787       -0.146391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75623078     iterations=     6 aa     0.267932         1.02968         2.51529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13679432     iterations=     9 aa     0.296997         2.34248        0.785535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05198861     iterations=    12 aa      2.24029         1.24937         1.41734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03263622     iterations=    12 aa     0.835619        0.797814        0.420414E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62135431     iterations=    10 aa    -0.974210         1.95414       -0.457818    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62135431     iterations=    12 aa     -1.08584         1.88263       -0.388903    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73419472     iterations=    10 aa     0.639233E-01    -1.59294         2.52052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75623078     iterations=     9 aa     -2.22515        0.851661       -0.321605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00897365     iterations=     8 aa     -2.06696        0.178685        -2.42746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70737747     iterations=    11 aa    -0.905211         1.38881       -0.916596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.48026314     iterations=    19 aa     0.612631E-01    0.852010        0.131605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05198861     iterations=    13 aa     0.683781        -2.03717       -0.473750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70737747     iterations=    12 aa     -1.61098        0.357744E-01    0.590487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.44148406     iterations=    16 aa      1.06208       -0.675832         1.39992    
guidesymopt> BEST orientation guidesym value     -20.62135431     for aa     -1.085837742         1.882626908       -0.3889033814     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3795233     RMS=    0.7936156078E-02
guidesymcheck> mean and sd:         0.4147429717        0.3158164484 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4359545148        0.3532639207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6261401873        2.1203573825       -3.1458578304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38107 E=    -121.373177393622     steps=   66 RMS= 0.58711E-02 Markov E=    -121.379523343780     t=     2313.6
guidesymopt> initial guidesym value for identity orientation=    -19.50198952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64697339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05781873     iterations=    19 aa     -2.25368         1.38540        -1.03474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62422610     iterations=    12 aa    -0.107907E-01    -1.78892       -0.854498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18478891     iterations=    21 aa     -2.04580        -1.87746        -1.37955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18478891     iterations=     8 aa     -2.17526        -1.79247        -1.40183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18478891     iterations=    12 aa     0.866843        -2.06385       -0.327694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62658046     iterations=     7 aa     -1.46644        0.579452        -1.39337    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64697339     iterations=    10 aa    -0.378710E-01    -1.13236        -1.61289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62658046     iterations=    14 aa     -1.00939        -1.02230        0.509267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55421919     iterations=    15 aa     0.324054       -0.290686        -2.45303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21217969     iterations=    14 aa    -0.287928       -0.921149         1.08026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62658046     iterations=     9 aa     -1.18088       -0.787639        0.173878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62658046     iterations=     7 aa     -1.20464       -0.748599        0.120665    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64697339     iterations=    16 aa     0.734761       -0.677604       -0.563483E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76431769     iterations=    13 aa    -0.349096       -0.535607        -2.61448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18478891     iterations=     9 aa      2.41498        0.143501        0.967216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98857673     iterations=    13 aa     0.233062        -1.39979        0.370377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77959188     iterations=    13 aa    -0.410868        -1.31981         1.97727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61718977     iterations=     9 aa     -1.23861       -0.956010        0.228527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79548451     iterations=     8 aa      1.09124         1.70955         2.04134    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02170588     iterations=    17 aa      1.68438         2.25680         1.43260    
guidesymopt> BEST orientation guidesym value     -20.64697339     for aa    -0.3787097586E-01    -1.132364458        -1.612892090     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3731774     RMS=    0.5871083304E-02
guidesymcheck> mean and sd:         0.4280800788        0.3587269896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6150113034        1.6150113034       -3.0047507354
guidesymcheck> mean and sd:         0.4140963870        0.3228959519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4478473993        2.9077020513       -3.5965954003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38108 E=    -120.057987369594     steps=  127 RMS= 0.71307E-02 Markov E=    -121.373177393622     t=     2313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38109 E=    -119.856929962604     steps=   74 RMS= 0.72992E-02 Markov E=    -121.373177393622     t=     2313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38110 E=    -120.311832216312     steps=   86 RMS= 0.79619E-02 Markov E=    -121.373177393622     t=     2313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38111 E=    -121.366806298185     steps=   84 RMS= 0.75658E-02 Markov E=    -121.373177393622     t=     2313.8
guidesymopt> initial guidesym value for identity orientation=    -19.51305539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65759060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00137165     iterations=     7 aa      2.13306        0.756318E-01     2.49627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78287147     iterations=     8 aa     -1.47442        0.609282       -0.616619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65759060     iterations=    19 aa     -2.29278       -0.485205         1.01926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63299815     iterations=     9 aa    -0.888888        0.858872        0.938862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00137165     iterations=    12 aa     -1.74470       -0.415382        -2.01757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76584461     iterations=     7 aa     0.548188        0.377583         2.73351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00137165     iterations=    12 aa      2.08360        0.499810        -1.74588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62139387     iterations=    15 aa    -0.389191        0.425159        0.432072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14439767     iterations=    11 aa     0.900508        0.555934       -0.245772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14439767     iterations=    16 aa     0.506155        0.955153        0.713214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80475981     iterations=    16 aa      1.45462       -0.527471        0.567979E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79217283     iterations=     8 aa      1.98150       -0.504872       -0.481595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62084106     iterations=     9 aa    -0.450266         1.93198         1.89964    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65759060     iterations=    10 aa     -2.26919       -0.549575E-01    0.833619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76584461     iterations=     8 aa    -0.376619         2.70963       -0.388937    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65759060     iterations=    11 aa    -0.306536        -1.17770        -1.99958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21063406     iterations=    10 aa    -0.536131        0.758833       -0.151998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.55971496     iterations=     6 aa      1.16164       -0.162325         2.13910    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65759060     iterations=    13 aa    -0.477745         2.18635       -0.729792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.43964631     iterations=     7 aa      2.01638        -1.17766        -1.76238    
guidesymopt> BEST orientation guidesym value     -20.65759060     for aa     0.9434132591         1.245707223         2.859177704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3668063     RMS=    0.7565779770E-02
guidesymcheck> mean and sd:         0.4268291606        0.3588314620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5963397339        1.5963397339       -3.0237819534
guidesymcheck> mean and sd:         0.4173928212        0.3312283710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5479834086        3.0304443503       -3.5914815540
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38112 E=    -120.647967336383     steps=   73 RMS= 0.60380E-02 Markov E=    -121.366806298185     t=     2313.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38113 E=    -120.199724906831     steps=  106 RMS= 0.57809E-02 Markov E=    -121.366806298185     t=     2314.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38114 E=    -121.370183597653     steps=   69 RMS= 0.68238E-02 Markov E=    -121.366806298185     t=     2314.0
guidesymopt> initial guidesym value for identity orientation=    -19.52406004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65057620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59975713     iterations=    10 aa     0.366111        -2.57324       -0.274780    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65057620     iterations=     9 aa     0.226739        -1.04646        -1.17107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58556594     iterations=    12 aa      1.27049        -1.54688        0.546100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81758045     iterations=     8 aa     0.447638       -0.812967        -1.98036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09791732     iterations=    13 aa     -1.26792        -1.66705        0.279135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15094825     iterations=    13 aa     0.313730         1.03318        -1.82877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.50382973     iterations=    10 aa      1.17738       -0.582758         1.61516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60350541     iterations=     8 aa      1.18119         1.38907        -1.99962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.47499414     iterations=     6 aa    -0.539257        0.682499        -1.31966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80610134     iterations=     9 aa      1.18680        -1.26874        -1.24600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59975713     iterations=     8 aa     0.279040        0.598185        -1.83946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81758045     iterations=    11 aa     -1.92799        -1.54468        0.640752    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64859403     iterations=    19 aa      1.76985       -0.674506        -1.22200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76581533     iterations=    14 aa      2.75994         1.54631       -0.735840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97529051     iterations=    15 aa    -0.580185         1.67126        0.558569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15094825     iterations=    12 aa      2.43729        0.472948         1.07404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09791732     iterations=    14 aa     -2.18222        0.928279        -1.23285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80610134     iterations=    11 aa     -1.43876        0.698765       -0.704688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15094825     iterations=    13 aa    -0.421073        0.826726       -0.426827    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97529051     iterations=    11 aa     -2.23911        0.406412         1.91093    
guidesymopt> BEST orientation guidesym value     -20.65057620     for aa     0.8434384183         1.475394135         3.039573682     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3701836     RMS=    0.6823834070E-02
guidesymcheck> mean and sd:         0.4276765126        0.3580791601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6528608550        1.6528608550       -2.9919682814
guidesymcheck> mean and sd:         0.4128689910        0.3199516823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4437815470        2.9015984853       -3.6163447556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38115 E=    -120.149961648971     steps=  132 RMS= 0.66868E-02 Markov E=    -121.370183597653     t=     2314.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38116 E=    -121.224315939635     steps=  104 RMS= 0.69446E-02 Markov E=    -121.370183597653     t=     2314.2
guidesymopt> initial guidesym value for identity orientation=    -19.93106903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96448988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29733054     iterations=    17 aa      1.27172       -0.368920        -1.78028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26781948     iterations=    17 aa      1.68866        -2.12877         1.52896    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13448895     iterations=    11 aa      1.29078       -0.922946         1.73300    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30098113     iterations=     9 aa     -1.06059        0.339406E-01     1.57398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30098113     iterations=    18 aa     0.666864        -2.12814       -0.418738    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39296884     iterations=    13 aa    -0.919507       -0.239722       -0.782783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26781948     iterations=    22 aa     -2.25594        0.567643        -1.05841    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57816956     iterations=    11 aa     -2.09058        0.606126        0.552786    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57816956     iterations=    11 aa     0.713270       -0.724413       -0.684726E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02725205     iterations=     8 aa     -1.45594        0.870155       -0.721930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29733054     iterations=    15 aa     0.775267        0.820273        0.142523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26781948     iterations=    10 aa     -2.22672       -0.127810E-01   -0.796919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68128878     iterations=    11 aa     0.426058        0.706040       -0.727551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29733054     iterations=    12 aa    -0.333593         1.31392         1.89683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39296884     iterations=    16 aa     -1.33015         2.33975         1.32268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26700824     iterations=     7 aa     -1.94443         1.94533        -1.18751    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57816956     iterations=    13 aa    -0.741797         2.04492       -0.545693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68128878     iterations=    12 aa     0.960454E-01    -2.34280        0.197126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02725205     iterations=     9 aa    -0.954929         1.60649        -1.43285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63201622     iterations=     8 aa      1.58337        0.113851       -0.365224    
guidesymopt> BEST orientation guidesym value     -20.57816956     for aa     -2.090575324        0.6061261462        0.5527862158     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2243159     RMS=    0.6944606809E-02
guidesymcheck> mean and sd:         0.4670603452        0.3814645514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7541845315        1.7541845315       -3.7028837648
guidesymcheck> mean and sd:         0.4611073559        0.3849317924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8281561702        2.0920815211       -3.1823386880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38117 E=    -119.834389511145     steps=   97 RMS= 0.76672E-02 Markov E=    -121.224315939635     t=     2314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38118 E=    -121.117080642830     steps=  118 RMS= 0.72936E-02 Markov E=    -121.224315939635     t=     2314.3
guidesymopt> initial guidesym value for identity orientation=    -19.86215764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86662243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.86662243     iterations=     8 aa      2.12231        -2.32317        0.184460E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25686759     iterations=    20 aa     -1.01275        0.616419        -2.17816    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25686759     iterations=     8 aa    -0.227495       -0.986716         1.27600    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30354982     iterations=    12 aa     0.339208         1.13089        0.850024    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34391762     iterations=    20 aa     0.713691       -0.547600        0.451389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86662243     iterations=     6 aa     0.111556E-01    0.639689E-02    0.380279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28209758     iterations=     8 aa     -2.19832        0.957240        -1.24420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74358239     iterations=     7 aa      1.67207         1.96264        0.378227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30354982     iterations=    10 aa      1.10510        0.401759       -0.799668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66366979     iterations=     8 aa     0.409443E-01    -1.81843        0.403844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26741942     iterations=    11 aa     0.464481        -2.23338       -0.422766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25686759     iterations=    11 aa     0.665858         2.19310        0.679566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48543645     iterations=     9 aa     0.476874         1.32726       -0.777659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96341409     iterations=     7 aa      1.17965         1.12895         1.33197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26741942     iterations=    17 aa     -1.11235       -0.316373         2.28289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97571491     iterations=    21 aa     -2.21092         1.45048        0.960489E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55065534     iterations=    11 aa     -1.39836       -0.120528       -0.570673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74077222     iterations=    15 aa     0.409227E-01    0.358907       -0.120262E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14695974     iterations=     6 aa    -0.365113        0.961938E-01    0.997145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14138078     iterations=    11 aa     0.480816        -1.89301       -0.538340    
guidesymopt> BEST orientation guidesym value     -20.34391762     for aa     0.7136909401       -0.5475995776        0.4513888314     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1170806     RMS=    0.7293562448E-02
guidesymcheck> mean and sd:         0.5046717520        0.4478631409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.1945846001        2.1945846001       -2.5927912460
guidesymcheck> mean and sd:         0.4829928396        0.3971043168 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38119 E=    -121.116473204107     steps=   55 RMS= 0.74196E-02 Markov E=    -121.117080642830     t=     2314.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38120 E=    -119.715973845090     steps=  133 RMS= 0.67562E-02 Markov E=    -121.116473204107     t=     2314.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38121 E=    -120.368438777908     steps=   72 RMS= 0.75467E-02 Markov E=    -121.116473204107     t=     2314.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38122 E=    -119.495906069300     steps=   73 RMS= 0.77665E-02 Markov E=    -121.116473204107     t=     2314.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38123 E=    -119.121079406172     steps=   88 RMS= 0.72330E-02 Markov E=    -121.116473204107     t=     2314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38124 E=    -120.245435813657     steps=  148 RMS= 0.78549E-02 Markov E=    -121.116473204107     t=     2314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38125 E=    -120.636417158687     steps=  124 RMS= 0.65044E-02 Markov E=    -121.116473204107     t=     2314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38126 E=    -119.548879993616     steps=  101 RMS= 0.71564E-02 Markov E=    -121.116473204107     t=     2314.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38127 E=    -120.797202117037     steps=  182 RMS= 0.72317E-02 Markov E=    -121.116473204107     t=     2314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38128 E=    -120.368254806508     steps=   58 RMS= 0.69135E-02 Markov E=    -121.116473204107     t=     2314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38129 E=    -120.404783728155     steps=   82 RMS= 0.77679E-02 Markov E=    -121.116473204107     t=     2315.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38130 E=    -119.962225444022     steps=   88 RMS= 0.65866E-02 Markov E=    -121.116473204107     t=     2315.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38131 E=    -119.964502908138     steps=  178 RMS= 0.59177E-02 Markov E=    -121.116473204107     t=     2315.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38132 E=    -121.117188145502     steps=   61 RMS= 0.57381E-02 Markov E=    -121.116473204107     t=     2315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38133 E=    -120.219067072010     steps=  112 RMS= 0.73230E-02 Markov E=    -121.117188145502     t=     2315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38134 E=    -119.828344316679     steps=   78 RMS= 0.74656E-02 Markov E=    -121.117188145502     t=     2315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38135 E=    -120.426495539699     steps=  123 RMS= 0.48143E-02 Markov E=    -121.117188145502     t=     2315.3
guidesymopt> initial guidesym value for identity orientation=    -19.24028210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95213588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.47668774     iterations=    15 aa      1.36645        -2.54439        -1.40152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66308176     iterations=     7 aa     0.292070       -0.545831        -1.23047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.17392262     iterations=    10 aa    -0.462808        -1.21154         2.28277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.28792770     iterations=    10 aa      1.12651       -0.708994        -1.42273    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.95213588     iterations=    24 aa     0.293417         1.16482        0.901498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69423251     iterations=    15 aa     -1.03453        -2.20028        -1.23525    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -19.95213588     iterations=     8 aa     0.704446        -2.15706         1.29852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69423251     iterations=    31 aa      2.16908         1.58462         1.50135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.37499599     iterations=    12 aa     -1.09083        0.678278         1.15175    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -19.95213588     iterations=    16 aa     -2.17954        0.815981        -1.39648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.42151276     iterations=    10 aa     0.875883E-01    0.317733       -0.192252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.52168342     iterations=    10 aa      2.50584        0.390727        -1.88199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.32922734     iterations=     9 aa     0.543238E-01    0.384332        -1.18089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64130207     iterations=    17 aa     0.286344       -0.816968        -1.00447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64130207     iterations=    11 aa    -0.209996         2.44118       -0.760338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69423251     iterations=    36 aa    -0.730264        -2.24812        -1.12174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52168342     iterations=    17 aa    -0.578817        -1.21952        -1.04454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69423251     iterations=    11 aa      2.10143       -0.642500        0.671802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.29391707     iterations=    13 aa     0.294308        -1.51345       -0.285702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.42151276     iterations=    14 aa     0.121334        0.308309       -0.402210    
guidesymopt> BEST orientation guidesym value     -19.95213588     for aa     0.7044455729        -2.157055497         1.298524643     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4264955     RMS=    0.4814328306E-02
guidesymcheck> mean and sd:         0.4983810727        0.4026291034 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.7541227949        1.7541227949       -3.2219616296
      16        2.1964198019        2.1964198019       -3.6665509528
guidesymcheck> suggest replacing atom       16 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38136 E=     -119.7490608841 steps=   88 RMS= 0.75713E-02                               t=     2315.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38137 E=     -120.5630537299 steps=   84 RMS= 0.61169E-02                               t=     2315.5
guidesymcheck> mean and sd:         0.4716813957        0.3311726777 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5647807031        1.7984744948       -3.2321045466
guidesymcheck> new minimum improves the energy from     -120.4264955     to     -120.5630537    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38138 E=    -119.219765473921     steps=  163 RMS= 0.74003E-02 Markov E=    -120.563053729885     t=     2315.6
guidesymopt> initial guidesym value for identity orientation=    -19.36072288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.37629945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.35845682     iterations=    18 aa     -1.28295        0.189249        0.503674    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.59299335     iterations=     9 aa      1.67494       -0.594866       -0.525999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.47672200     iterations=    10 aa     -1.62055        -1.39639       -0.714670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.14508802     iterations=    16 aa     0.809569        0.872396       -0.536198E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.36439734     iterations=     8 aa     0.624275         2.19565       -0.796006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.35845682     iterations=    14 aa      1.88489       -0.151511        0.495873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73098749     iterations=     9 aa      1.13339        0.102065         1.48611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.37135089     iterations=     8 aa     0.232524         2.75915         1.45811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60149222     iterations=    10 aa      1.28643         1.33033       -0.636991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96731089     iterations=    15 aa     -1.85925        -1.16243       -0.183829    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.14508802     iterations=     7 aa     -2.12582         1.03369        -1.53222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96731089     iterations=    13 aa      1.06420       -0.618633        -2.25662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59425227     iterations=    13 aa     0.342181        -1.19342         1.98873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60149222     iterations=     9 aa    -0.344608         1.83040        0.711133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.42048308     iterations=    13 aa     -1.29608         1.42070        0.777914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73098749     iterations=    10 aa    -0.475655        -1.20571        -2.16326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89515392     iterations=    13 aa      1.00076        0.813289        -2.66898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.37135089     iterations=    10 aa     0.375342        -2.58941        -1.34624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75769712     iterations=    17 aa    -0.690788       -0.386138       -0.429911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73098749     iterations=    12 aa    -0.471048        -1.20567        -2.15771    
guidesymopt> BEST orientation guidesym value     -20.14508802     for aa     0.8095694098        0.8723960244       -0.5361976379E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5630537     RMS=    0.7400329665E-02
guidesymcheck> mean and sd:         0.5033927569        0.4291248174 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.8142076306        1.8142076306       -3.2321045466
      36        2.1437955731        2.1437955731       -3.8511588380
guidesymcheck> suggest replacing atom       36 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38139 E=     -119.4500309748 steps=  117 RMS= 0.78928E-02                               t=     2315.7
guidesymcheck> suggest replacing atom       24 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38140 E=     -120.0464645686 steps=   81 RMS= 0.71991E-02                               t=     2315.7
guidesymcheck> mean and sd:         0.5126744207        0.4312096669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.0674900616        3.4100704211       -3.5412442702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38141 E=    -119.611543326080     steps=  107 RMS= 0.66763E-02 Markov E=    -120.563053729885     t=     2315.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38142 E=    -120.253134438818     steps=  115 RMS= 0.47966E-02 Markov E=    -120.563053729885     t=     2315.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38143 E=    -119.862378825409     steps=  120 RMS= 0.69074E-02 Markov E=    -120.563053729885     t=     2315.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38144 E=    -119.640905211758     steps=   92 RMS= 0.54628E-02 Markov E=    -120.563053729885     t=     2316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38145 E=    -119.684150961408     steps=  100 RMS= 0.51596E-02 Markov E=    -120.563053729885     t=     2316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38146 E=    -120.973349102165     steps=   67 RMS= 0.70784E-02 Markov E=    -120.563053729885     t=     2316.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.50275484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95146799    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22770575     iterations=    21 aa    -0.195664E-01     1.28946         1.36885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.41152652     iterations=    11 aa    -0.398089        0.294492        0.685200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.43579846     iterations=     8 aa     -1.29269         1.23427         1.28773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57501063     iterations=     8 aa      1.79375        -2.52319        0.370535E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.43579846     iterations=     8 aa      1.44931         1.06881        -1.33226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76572942     iterations=    15 aa    -0.946261        0.558231        -2.36275    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.22770575     iterations=    11 aa     0.547648         1.05547        0.511513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81655873     iterations=     9 aa      1.17054       -0.654064E-01    0.862487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.43138409     iterations=    17 aa      2.29972       -0.870608        -2.01965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.54111136     iterations=     8 aa      1.11154         1.38408         2.04556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60841984     iterations=    11 aa     -1.32320       -0.650381        -1.66493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42151532     iterations=     8 aa     -1.12212        -1.16098         2.10603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83799793     iterations=     7 aa    -0.777765         2.32770        0.382186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42151532     iterations=     7 aa    -0.883564        0.934654       -0.601232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03225969     iterations=    16 aa     0.881739        0.817038        -2.52655    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.22770575     iterations=    16 aa      1.01647        0.611329       -0.459161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76572942     iterations=    31 aa      1.98039         1.19485       -0.205438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57501063     iterations=     9 aa     0.407466         3.16510        0.213039E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.22770575     iterations=     9 aa     0.370727         1.15383        0.805449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95146799     iterations=     8 aa     -1.19014        -1.10242        -2.79919    
guidesymopt> BEST orientation guidesym value     -20.22770575     for aa    -0.1956639037E-01     1.289464092         1.368847267     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9733491     RMS=    0.7078431625E-02
guidesymcheck> mean and sd:         0.4874472068        0.4036776747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0274507727        2.0274507727       -3.8771231237
guidesymcheck> mean and sd:         0.4752722503        0.3878621196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9498471812        3.1183008114       -3.3970254094
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38147 E=    -119.844362128796     steps=  127 RMS= 0.77621E-02 Markov E=    -120.973349102165     t=     2316.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38148 E=    -117.474268112667     steps=   85 RMS= 0.46970E-02 Markov E=    -120.973349102165     t=     2316.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38149 E=    -121.240221606972     steps=   71 RMS= 0.78698E-02 Markov E=    -120.973349102165     t=     2316.3
guidesymopt> initial guidesym value for identity orientation=    -19.35767292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92361603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.36817206     iterations=    10 aa      1.24224        0.946545       -0.754896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78896155     iterations=    17 aa     -1.80933        -2.06856        -1.59897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.49197035     iterations=    10 aa      2.44151       -0.406011        -1.38387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65199547     iterations=    11 aa    -0.767556       -0.515633         1.87358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.38035387     iterations=    16 aa     -1.58420       -0.252429        -2.12689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79854575     iterations=    10 aa     -2.12780       -0.186326E-01    -1.02404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79854575     iterations=     9 aa     -1.34030        -1.44441        0.255678E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.36817206     iterations=    10 aa     -1.51685       -0.808787       -0.963335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88088948     iterations=    13 aa      1.48365         1.90054        -1.62853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.40982296     iterations=    13 aa      1.59377        0.245132        -2.35120    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -19.95805922     iterations=    10 aa     -2.43617       -0.294612        0.896740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92361603     iterations=    15 aa     -1.14149       -0.125661        -1.17191    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -19.95805922     iterations=    14 aa     0.296059       -0.850159       -0.846881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.29109392     iterations=    11 aa     -1.29187        0.411367        0.155191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92361603     iterations=     8 aa      2.23502       -0.252805        -1.02964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78896155     iterations=    11 aa      2.06631       -0.519589        0.522330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49690150     iterations=    21 aa    -0.906156         1.34768        0.392836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.38035387     iterations=    10 aa     -1.32071       -0.609571        -1.69707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88088948     iterations=     9 aa     -1.72406        0.942855        0.487330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78896155     iterations=    15 aa     -1.05245        -1.07409         2.57127    
guidesymopt> BEST orientation guidesym value     -19.95805922     for aa     0.2960585028       -0.8501590197       -0.8468810604     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2402216     RMS=    0.7869800308E-02
guidesymcheck> mean and sd:         0.4762120192        0.3528124411 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.9479285277        1.9479285277       -3.5179563523
guidesymcheck> mean and sd:         0.5074652015        0.3947183784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.0963478548        2.8588922995       -3.5633398967
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38150 E=    -120.563362041286     steps=   75 RMS= 0.66026E-02 Markov E=    -121.240221606972     t=     2316.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38151 E=    -121.036021548630     steps=  108 RMS= 0.57321E-02 Markov E=    -121.240221606972     t=     2316.4
guidesymopt> initial guidesym value for identity orientation=    -19.46908248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16447371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99071201     iterations=    13 aa      1.08213        0.298251       -0.907303    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.16447371     iterations=    13 aa     0.978887       -0.224012        0.961491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85195359     iterations=    13 aa     -1.09055       -0.307317E-01     1.76211    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16447371     iterations=    10 aa     0.811797       -0.524496        0.321603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50985758     iterations=    10 aa      1.99917        0.299880       -0.980686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99071201     iterations=     8 aa     -1.06145        -1.78647        0.320466    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.16447371     iterations=     8 aa     -1.29028         1.76705       -0.217815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99071201     iterations=    10 aa     -2.16242         1.18349        -1.41214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85195359     iterations=    11 aa     0.216593        -2.25727       -0.593132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87745521     iterations=    16 aa    -0.787280       -0.319310       -0.705887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87878064     iterations=    12 aa      1.57350         1.52885        -1.76824    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.16447371     iterations=     9 aa     0.672497       -0.688261       -0.900204E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85195359     iterations=     9 aa     -1.15761       -0.425428         2.32993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99071201     iterations=    11 aa    -0.181608         1.22722         1.67716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87878064     iterations=    10 aa     0.295391        -1.37624       -0.507468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.16447371     iterations=     7 aa      1.09327        0.277301         1.81475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76178055     iterations=     7 aa      2.06554         1.36171         1.23080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76178055     iterations=    11 aa      2.24242        0.170849        0.744755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.53509035     iterations=     8 aa    -0.632841        -1.41365         1.64869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.28701098     iterations=    13 aa     0.664733        -2.25616         2.03298    
guidesymopt> BEST orientation guidesym value     -20.16447371     for aa     -1.290279537         1.767054013       -0.2178148318     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0360215     RMS=    0.5732074301E-02
guidesymcheck> mean and sd:         0.4618499823        0.3263868274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4658010823        0.3329801934 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38152 E=    -121.035339832029     steps=   67 RMS= 0.68719E-02 Markov E=    -121.036021548630     t=     2316.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38153 E=    -121.114230757491     steps=   62 RMS= 0.49020E-02 Markov E=    -121.035339832029     t=     2316.5
guidesymopt> initial guidesym value for identity orientation=    -19.61328018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28180988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05943624     iterations=    10 aa     -1.29242        -1.64399        0.160655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.41161912     iterations=    20 aa     0.476533        -2.88797       -0.466883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05943624     iterations=    15 aa      1.20259       -0.277464        -1.78271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81838055     iterations=    17 aa    -0.734411        -2.28140        -1.01257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05943624     iterations=    15 aa      1.17443       -0.775356E-01    -1.50294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60754733     iterations=    16 aa      1.09104       -0.986232         1.79290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77468190     iterations=     7 aa     0.428884       -0.396501       -0.835239    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.28180988     iterations=    11 aa     -2.24383        0.416638        0.636175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81838055     iterations=    10 aa      2.26518       -0.447775        0.801919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85721356     iterations=     9 aa    -0.442634         1.20569       -0.734639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.53124393     iterations=    13 aa     -1.21150        0.825608       -0.652591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.53124393     iterations=     7 aa      1.35692        -1.12619       -0.726773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81784996     iterations=    10 aa    -0.872102        0.587054       -0.111126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62420904     iterations=     9 aa    -0.470149       -0.725488         2.86542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98206244     iterations=     9 aa      2.27149        -1.44524        -1.11879    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.28180988     iterations=    12 aa      1.04231        0.779807         2.53992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58101315     iterations=    12 aa    -0.132835         1.28120        0.723552    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53124393     iterations=    10 aa     -1.37885        0.396130       -0.131276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81784996     iterations=     8 aa     0.543854        -2.17241       -0.926087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05943624     iterations=    13 aa     0.856878E-01     1.14085         1.30114    
guidesymopt> BEST orientation guidesym value     -20.28180988     for aa    -0.8512494416        -1.050998276        -2.663656912     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1142308     RMS=    0.4901960218E-02
guidesymcheck> mean and sd:         0.4496507746        0.3219673817 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4656362315        0.3478334851 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5987889461        2.3882403960       -3.7087147443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38154 E=    -120.030560355292     steps=   80 RMS= 0.68312E-02 Markov E=    -121.114230757491     t=     2316.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38155 E=    -120.208097847837     steps=   83 RMS= 0.76568E-02 Markov E=    -121.114230757491     t=     2316.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38156 E=    -119.713844921017     steps=  101 RMS= 0.71016E-02 Markov E=    -121.114230757491     t=     2316.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38157 E=    -121.013178868873     steps=   85 RMS= 0.64592E-02 Markov E=    -121.114230757491     t=     2316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38158 E=    -119.853320105502     steps=   79 RMS= 0.71375E-02 Markov E=    -121.114230757491     t=     2316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38159 E=    -120.974732176593     steps=   85 RMS= 0.61629E-02 Markov E=    -121.114230757491     t=     2316.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38160 E=    -119.524267358534     steps=  125 RMS= 0.68335E-02 Markov E=    -121.114230757491     t=     2316.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38161 E=    -119.743279679264     steps=   70 RMS= 0.73733E-02 Markov E=    -121.114230757491     t=     2317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38162 E=    -120.591927716666     steps=   76 RMS= 0.72078E-02 Markov E=    -121.114230757491     t=     2317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38163 E=    -120.760246590279     steps=  123 RMS= 0.69172E-02 Markov E=    -121.114230757491     t=     2317.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38164 E=    -120.985574721321     steps=  148 RMS= 0.65238E-02 Markov E=    -121.114230757491     t=     2317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38165 E=    -120.874430478377     steps=   83 RMS= 0.68427E-02 Markov E=    -121.114230757491     t=     2317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38166 E=    -121.113687900612     steps=   62 RMS= 0.74145E-02 Markov E=    -121.114230757491     t=     2317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38167 E=    -120.151270525260     steps=  119 RMS= 0.47738E-02 Markov E=    -121.113687900612     t=     2317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38168 E=    -120.524014796742     steps=   64 RMS= 0.73412E-02 Markov E=    -121.113687900612     t=     2317.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38169 E=    -120.249943085649     steps=  117 RMS= 0.67269E-02 Markov E=    -121.113687900612     t=     2317.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38170 E=    -119.541106496973     steps=  100 RMS= 0.57976E-02 Markov E=    -121.113687900612     t=     2317.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38171 E=    -119.992026399955     steps=   76 RMS= 0.68274E-02 Markov E=    -121.113687900612     t=     2317.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38172 E=    -120.523989626302     steps=   85 RMS= 0.78685E-02 Markov E=    -121.113687900612     t=     2317.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38173 E=    -121.113907045612     steps=  114 RMS= 0.76807E-02 Markov E=    -121.113687900612     t=     2317.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38174 E=    -119.607074611915     steps=  113 RMS= 0.75300E-02 Markov E=    -121.113907045612     t=     2317.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38175 E=    -120.871259802208     steps=   63 RMS= 0.71959E-02 Markov E=    -121.113907045612     t=     2317.8
guidesymopt> initial guidesym value for identity orientation=    -19.50287330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30260785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05376526     iterations=    14 aa      1.17065        0.477319E-02    -1.38679    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64032201     iterations=    12 aa      2.37977         1.79797       -0.699801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95172057     iterations=    11 aa      2.46499       -0.461176       -0.877179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95545935     iterations=    12 aa      1.48910       -0.346017         1.33586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60273259     iterations=    22 aa     0.155417       -0.675442        0.777863    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78744188     iterations=    16 aa     -1.05586       -0.921700E-01     1.69229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.54068073     iterations=    12 aa      1.63863       -0.997230       -0.995023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67478959     iterations=    16 aa     0.818400         1.57080        -1.06903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95172057     iterations=    17 aa     -2.40012         1.82613         1.29730    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.46854226     iterations=     8 aa    -0.143496        0.560348         1.03888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51418741     iterations=    12 aa     -2.37700         1.26341       -0.459560    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71964438     iterations=    10 aa    -0.245142         2.81246       -0.754059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95545935     iterations=    16 aa     -1.16773        -1.30786        -2.00373    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.30260785     iterations=    20 aa     -2.10665        -1.67739         1.35495    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.30260785     iterations=    15 aa     0.611682       -0.716382       -0.196674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58348357     iterations=     7 aa     -2.92229        0.657861       -0.159068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05376526     iterations=     7 aa    -0.691747         1.22061         2.29584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95172057     iterations=    21 aa      2.46542       -0.372138       -0.848651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.54361732     iterations=    11 aa      1.39414        -1.61667         1.33359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.29131312     iterations=    10 aa     0.171507        0.322100        -1.47423    
guidesymopt> BEST orientation guidesym value     -20.30260785     for aa     -2.106648080        -1.677394382         1.354954919     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8712598     RMS=    0.7195927366E-02
guidesymcheck> mean and sd:         0.4608185245        0.3598938659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7773408676        1.7773408676       -3.7560369657
guidesymcheck> mean and sd:         0.4459556615        0.3300982975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38176 E=    -121.113914227829     steps=   82 RMS= 0.66701E-02 Markov E=    -120.871259802208     t=     2317.9
guidesymopt> initial guidesym value for identity orientation=    -19.63257111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29210309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82307087     iterations=    10 aa      1.26970        0.812709        -2.89825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58195555     iterations=     8 aa      1.27087        -1.67006        -1.44276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79538707     iterations=     8 aa     0.555371       -0.866636E-01     1.87597    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.29210309     iterations=    15 aa     0.621172       -0.702346       -0.147581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53530927     iterations=     7 aa      1.00371       -0.468014         1.50658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97859453     iterations=     6 aa      2.43722       -0.789513       -0.956256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81468927     iterations=     7 aa    -0.203084E-01    -2.35417        -1.18310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61484666     iterations=     7 aa     -1.30054       -0.566216        -1.60644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55087467     iterations=    12 aa     0.893785         2.30832       -0.213795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86836467     iterations=     9 aa      1.48339        -1.17714        0.166373    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.29210309     iterations=    12 aa     0.503580       -0.800051       -0.447949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90996060     iterations=     9 aa     -2.13323        0.399423        -1.28862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79866503     iterations=    15 aa     -1.62055        -2.37457        0.802828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66040703     iterations=    11 aa      1.57939         2.01429         1.05557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97859453     iterations=    13 aa      1.20961         2.00730        0.304149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61880657     iterations=    10 aa     -2.46047        -1.64141        0.592357E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57584059     iterations=    20 aa      1.26685        -1.68638         1.24873    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.29210309     iterations=    12 aa    -0.695909        -1.07640        -2.48665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65909879     iterations=    13 aa    -0.812414         1.44582        0.454012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66426459     iterations=    14 aa     -1.48111        -1.93018         1.72828    
guidesymopt> BEST orientation guidesym value     -20.29210309     for aa     0.5035797665       -0.8000507766       -0.4479489464     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1139142     RMS=    0.6670130667E-02
guidesymcheck> mean and sd:         0.4467350556        0.3149852533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4616229432        0.3437816294 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6167248665        2.3617330241       -3.7060873898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38177 E=    -121.114142693382     steps=  126 RMS= 0.64080E-02 Markov E=    -121.113914227829     t=     2318.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38178 E=    -120.881007156087     steps=   71 RMS= 0.62736E-02 Markov E=    -121.114142693382     t=     2318.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38179 E=    -120.359762954316     steps=  131 RMS= 0.78631E-02 Markov E=    -121.114142693382     t=     2318.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38180 E=    -119.787048126212     steps=   69 RMS= 0.71578E-02 Markov E=    -121.114142693382     t=     2318.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38181 E=    -119.769639346679     steps=  169 RMS= 0.70606E-02 Markov E=    -121.114142693382     t=     2318.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38182 E=    -121.113278831123     steps=   53 RMS= 0.62731E-02 Markov E=    -121.114142693382     t=     2318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38183 E=    -121.071915692231     steps=  110 RMS= 0.77257E-02 Markov E=    -121.113278831123     t=     2318.3
guidesymopt> initial guidesym value for identity orientation=    -19.67577862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26608449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81201340     iterations=    13 aa      2.37474       -0.121391        0.964420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08292983     iterations=     9 aa     0.990667         1.76613        -1.45416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81201340     iterations=    13 aa    -0.337995        -2.29723       -0.827749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56688866     iterations=     9 aa    -0.884356         1.96734        0.132290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50317187     iterations=     7 aa     -1.37908       -0.286002       -0.250867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48358063     iterations=     8 aa     0.953073        0.590915        -1.07672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83598186     iterations=     9 aa     0.968962       -0.953696         2.49602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52061091     iterations=     8 aa      1.17762         2.20819       -0.316031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11903831     iterations=    10 aa    -0.442637        -2.12416        0.705199    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.26608449     iterations=     8 aa     -1.57150         1.55806       -0.174368E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00372414     iterations=    10 aa      2.45962       -0.229878       -0.735958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57912287     iterations=    10 aa    -0.119357         2.38184         1.85249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.53395106     iterations=    13 aa    -0.662348        0.357355         2.43169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81201340     iterations=    15 aa      2.00636        -1.00306        0.546174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81201340     iterations=    10 aa      1.53121        -1.57119        0.176469    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.26608449     iterations=    12 aa     -1.08207       -0.984915        -2.91472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08292983     iterations=    11 aa     -1.23266        -1.28347        -2.06999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63827458     iterations=     8 aa     -1.57001       -0.177237        -2.06454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66447869     iterations=    10 aa    -0.115721         1.64360       -0.218583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11903831     iterations=    17 aa      2.82914        -1.25539         1.67114    
guidesymopt> BEST orientation guidesym value     -20.26608449     for aa     -1.571495599         1.558064842       -0.1743676790E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0719157     RMS=    0.7725722511E-02
guidesymcheck> mean and sd:         0.4598688396        0.3380919859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5284854261        1.5284854261       -3.7235730693
guidesymcheck> mean and sd:         0.4457812862        0.3088747764 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38184 E=    -120.813517382666     steps=   80 RMS= 0.65892E-02 Markov E=    -121.071915692231     t=     2318.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38185 E=    -119.658025533201     steps=   59 RMS= 0.77186E-02 Markov E=    -121.071915692231     t=     2318.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38186 E=    -119.698223536431     steps=  109 RMS= 0.60635E-02 Markov E=    -121.071915692231     t=     2318.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38187 E=    -120.780280935156     steps=  158 RMS= 0.69391E-02 Markov E=    -121.071915692231     t=     2318.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38188 E=    -120.964109010869     steps=   92 RMS= 0.78924E-02 Markov E=    -121.071915692231     t=     2318.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38189 E=    -121.114158824945     steps=   70 RMS= 0.55010E-02 Markov E=    -121.071915692231     t=     2318.7
guidesymopt> initial guidesym value for identity orientation=    -19.61920605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28745979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59317608     iterations=     6 aa     0.214727         2.24689         1.71859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07512259     iterations=    14 aa      1.85095        -1.97059         1.56741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62171473     iterations=     8 aa    -0.280961E-01    0.700382        -2.00964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07512259     iterations=    18 aa      1.13314        0.743295E-01    -1.26925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54669233     iterations=    11 aa    -0.440925         2.20548         1.86281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09905672     iterations=    11 aa      1.69995        0.347223         1.97171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88672567     iterations=    16 aa      2.10364        0.518051         1.32631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53106601     iterations=    15 aa    -0.959490        0.275883        -2.79602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64228631     iterations=     9 aa      1.50918        -2.71717       -0.528134E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.44857248     iterations=     9 aa    -0.438054        0.262704        -2.07153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54217352     iterations=    12 aa     -1.40313       -0.884233       -0.844130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09905672     iterations=     8 aa     -2.00851        0.214124E-01     1.42218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63387016     iterations=    12 aa      2.27743       -0.551568        0.741721E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98056971     iterations=    13 aa    -0.710841       -0.416847       -0.358594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.59519321     iterations=    15 aa     0.750946        -1.86858        0.930636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88672567     iterations=    10 aa    -0.260711E-01     1.34904        -1.30285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09905672     iterations=    12 aa     -2.07933        -1.20705         1.99619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59317608     iterations=    10 aa     0.889116         1.83136         1.31532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98056971     iterations=    15 aa    -0.609046       -0.548073        0.231732E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98056971     iterations=     7 aa     0.246640       -0.969074         2.05185    
guidesymopt> BEST orientation guidesym value     -20.28745979     for aa     0.9327054530E-01    -1.011599177        -1.312213803     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1141588     RMS=    0.5500953036E-02
guidesymcheck> mean and sd:         0.4468886210        0.3136660631 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4624075946        0.3450856736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6334737831        2.3723912276       -3.7068237846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38190 E=    -119.883988305438     steps=  112 RMS= 0.52892E-02 Markov E=    -121.114158824945     t=     2318.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38191 E=    -119.612613919336     steps=   92 RMS= 0.67027E-02 Markov E=    -121.114158824945     t=     2318.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38192 E=    -119.699101679730     steps=   67 RMS= 0.51060E-02 Markov E=    -121.114158824945     t=     2318.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38193 E=    -119.407442073980     steps=  106 RMS= 0.66686E-02 Markov E=    -121.114158824945     t=     2319.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38194 E=    -120.167021229854     steps=   93 RMS= 0.74626E-02 Markov E=    -121.114158824945     t=     2319.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38195 E=    -120.098617800176     steps=   76 RMS= 0.72611E-02 Markov E=    -121.114158824945     t=     2319.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38196 E=    -120.222700551221     steps=  105 RMS= 0.73886E-02 Markov E=    -121.114158824945     t=     2319.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38197 E=    -121.098717446759     steps=   64 RMS= 0.56504E-02 Markov E=    -121.114158824945     t=     2319.2
guidesymopt> initial guidesym value for identity orientation=    -19.56732194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24646190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88696431     iterations=    14 aa      2.72020         1.46186        -1.08607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.46411434     iterations=     7 aa      1.01575        0.977959        -1.07768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02962029     iterations=     9 aa     -1.02909        -1.36989        -1.90962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.54262783     iterations=    14 aa     -1.45049         1.18781        -2.38012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.48013573     iterations=     8 aa    -0.777592        0.178252        0.273350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13904876     iterations=    10 aa     -2.29820        0.339626        -1.06818    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02962029     iterations=    14 aa      1.72877        0.668009         2.18769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52381540     iterations=    13 aa    -0.757988         2.35964        0.350185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52381540     iterations=     9 aa    -0.706342       -0.400463        -1.84171    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.24646190     iterations=    10 aa     -1.75396         1.37530        0.113840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63459980     iterations=     7 aa     -1.15187        -1.20660        -1.46637    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.24646190     iterations=    19 aa     -2.35536        0.350223E-01    0.794079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62696656     iterations=     7 aa      1.67578        0.705433        0.351017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62847200     iterations=    10 aa    -0.315798       -0.993709        -1.07048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95945336     iterations=     8 aa     -2.05836        0.781416        0.195622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94477091     iterations=    10 aa      1.07515        -1.89486       -0.555084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.41751522     iterations=    18 aa    -0.575637        0.464877        -1.44701    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13904876     iterations=    15 aa    -0.663688        -2.05431        0.541454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02962029     iterations=     9 aa      1.48188       -0.348763         1.29970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69138222     iterations=     6 aa      1.54673        -1.17918       -0.538436    
guidesymopt> BEST orientation guidesym value     -20.24646190     for aa     -1.753957747         1.375300798        0.1138395655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0987174     RMS=    0.5650386873E-02
guidesymcheck> mean and sd:         0.4867724886        0.3470569719 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4705408090        0.3198860072 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4652380631        2.3456683700       -3.6296442672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38198 E=    -121.165408454081     steps=   55 RMS= 0.68801E-02 Markov E=    -121.098717446759     t=     2319.2
guidesymopt> initial guidesym value for identity orientation=    -19.74612156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47532546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09973218     iterations=    13 aa     -1.62015        -1.11335        -2.32219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44685019     iterations=    11 aa     0.977844        0.377401       -0.800519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99385131     iterations=     6 aa    -0.812277E-01    0.263557         2.74514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84933702     iterations=    13 aa      1.06415         1.77444        0.433544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25330058     iterations=    20 aa     -1.07538       -0.285312         1.55438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44685019     iterations=    10 aa     -1.07273        -1.84859        0.279572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68013345     iterations=     9 aa    -0.114729       -0.314926       -0.869623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44685019     iterations=    21 aa     -2.14719       -0.492351       -0.675782    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47532546     iterations=    10 aa    -0.368721         2.23840       -0.806302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65125242     iterations=     6 aa     0.753490        -1.89997        0.896541    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47532546     iterations=    21 aa     0.417033       -0.936806       -0.843223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09973218     iterations=     8 aa    -0.965280        -1.39697        -1.82799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56160651     iterations=     9 aa     0.693819         3.03033        0.868972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22403421     iterations=     9 aa    -0.891597        0.368322        0.871222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09045976     iterations=    12 aa     0.126002         2.46886        0.747661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25330058     iterations=    10 aa    -0.991956        -2.40895        -1.37807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44685019     iterations=    20 aa      2.39677        -1.62408         1.59144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44685019     iterations=    13 aa      1.16368       -0.179219        -1.73136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79297147     iterations=    10 aa     0.954154        -1.65849        -1.76591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44685019     iterations=    22 aa     0.120478         1.08024         1.18249    
guidesymopt> BEST orientation guidesym value     -20.47532546     for aa    -0.2826800324        -1.177889186        -2.010629084     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1654085     RMS=    0.6880120759E-02
guidesymcheck> mean and sd:         0.4575720165        0.3333301350 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4919705802        0.3736444024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38199 E=    -120.280056332313     steps=   55 RMS= 0.79158E-02 Markov E=    -121.165408454081     t=     2319.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38200 E=    -121.165489222790     steps=   59 RMS= 0.75036E-02 Markov E=    -121.165408454081     t=     2319.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38201 E=    -119.714931212597     steps=  129 RMS= 0.79650E-02 Markov E=    -121.165489222790     t=     2319.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38202 E=    -120.745780266891     steps=   53 RMS= 0.68057E-02 Markov E=    -121.165489222790     t=     2319.4
guidesymopt> initial guidesym value for identity orientation=    -19.70144154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38239893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91891218     iterations=    11 aa      1.11651         3.08410       -0.220131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97925190     iterations=    16 aa     0.585867        0.285059         1.59570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71642186     iterations=     9 aa     0.469181        -2.11867        0.248736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79249582     iterations=    11 aa    -0.441328         1.33370        -1.65574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05627507     iterations=    17 aa    -0.882181E-01   -0.853112         1.44728    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38239893     iterations=    17 aa     -1.75645         1.23896        0.885034E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19072210     iterations=    12 aa    -0.926788        0.328150        0.973883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05627507     iterations=    15 aa    -0.838398       -0.249224E-01    -1.27100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05627507     iterations=     8 aa     0.537854E-01     2.51595        0.775175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05627507     iterations=    10 aa     0.222784       -0.928033         2.07521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08626096     iterations=     8 aa     0.373326        -1.36733       -0.450759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79127712     iterations=    10 aa     0.870210        -1.22774       -0.961069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19072210     iterations=    12 aa     -1.43318        -2.16318        -1.26706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80775460     iterations=    10 aa    -0.471482        -1.83242         1.80581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19072210     iterations=     6 aa      1.17464        -1.86624       -0.157394    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.38239893     iterations=    15 aa      1.10948        0.404332         1.87854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76925450     iterations=    14 aa      1.85250        0.977973       -0.281017    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65714176     iterations=     7 aa     -2.05060         1.07749         1.55899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83400175     iterations=    11 aa      1.73156        0.476171        0.149163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63530578     iterations=    13 aa    -0.822710       -0.990914       -0.766628E-01
guidesymopt> BEST orientation guidesym value     -20.38239893     for aa    -0.3659984504        -1.188002926        -2.119780179     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7457803     RMS=    0.6805706454E-02
guidesymcheck> mean and sd:         0.4604108831        0.3163248791 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5126623874        0.3898287909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38203 E=    -120.858075350376     steps=   78 RMS= 0.53807E-02 Markov E=    -120.745780266891     t=     2319.5
guidesymopt> initial guidesym value for identity orientation=    -19.55617126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37256892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09791894     iterations=    16 aa     0.628577       -0.768120       -0.747162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64256652     iterations=    19 aa     -1.51815        0.430759       -0.478984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10003541     iterations=     9 aa     -1.09861        0.106561         1.39133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.48962521     iterations=    11 aa      2.76270         1.16345       -0.457614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09791894     iterations=    14 aa      1.01281        0.374071         1.52027    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37256892     iterations=    10 aa     -1.58950         1.48005       -0.474583E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04958925     iterations=    10 aa    -0.962921         1.07734         2.62184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63403636     iterations=    18 aa     0.974089        -1.28203         2.11551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83048629     iterations=    19 aa      2.96846         1.04227       -0.836043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.36220142     iterations=     7 aa     -1.38051         1.51395        -1.96167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82607361     iterations=     8 aa    -0.483238        -1.46536       -0.798029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68316729     iterations=     7 aa     -1.37593       -0.416190        -1.76809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00015309     iterations=    12 aa      2.48376       -0.395339       -0.959686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98781623     iterations=    10 aa    -0.848745        -1.43062        -1.71633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62823247     iterations=    13 aa     0.749655       -0.751249        0.856568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09791894     iterations=     8 aa     0.220719        -1.07470        -1.62295    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05009772     iterations=    13 aa      1.87749       -0.953775        0.235229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82607361     iterations=    14 aa    -0.213424         1.63799       -0.751040E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10003541     iterations=    12 aa     -2.07433        -1.79970        -1.51138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08031810     iterations=     8 aa     -1.73426       -0.864774       -0.522676    
guidesymopt> BEST orientation guidesym value     -20.37256892     for aa     -1.589495319         1.480053823       -0.4745825877E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8580754     RMS=    0.5380730030E-02
guidesymcheck> mean and sd:         0.4799298033        0.3747944821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6842378414        1.6842378414       -3.7450780893
guidesymcheck> mean and sd:         0.4602238178        0.3395226730 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38204 E=    -119.564607182464     steps=  103 RMS= 0.60017E-02 Markov E=    -120.858075350376     t=     2319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38205 E=    -118.766747009747     steps=  124 RMS= 0.75259E-02 Markov E=    -120.858075350376     t=     2319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38206 E=    -120.603281339610     steps=   79 RMS= 0.59231E-02 Markov E=    -120.858075350376     t=     2319.7
guidesymopt> initial guidesym value for identity orientation=    -19.61491113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33214964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03992876     iterations=     9 aa    -0.153375       -0.797810         1.02935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00455133     iterations=    18 aa     -1.04047         1.31556         2.36172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06479725     iterations=     8 aa      2.25052        0.410892       -0.825881    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33214964     iterations=    14 aa     0.937599       -0.436181        0.449746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73483176     iterations=    11 aa     0.858930        0.709762        -1.76626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86994772     iterations=     9 aa     0.894047        -2.07215        -1.75157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79676847     iterations=    15 aa     0.531303         3.12116         1.11997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64796883     iterations=    12 aa     -1.08218        -1.16538       -0.530941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60061670     iterations=     7 aa     0.173315        0.556929       -0.246836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05698214     iterations=    15 aa      2.08243         1.78021         1.48411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98170650     iterations=    10 aa     0.596595        0.147174         1.23716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93552550     iterations=    12 aa     -1.83207        0.475060         1.07829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12232778     iterations=    14 aa    -0.641011        -1.69538         3.14684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67528185     iterations=    10 aa    -0.416623        -1.10070       -0.143396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77720759     iterations=    19 aa      1.64275       -0.321880       -0.138739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90992915     iterations=    15 aa      1.28661       -0.566622        0.752603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98485662     iterations=    12 aa     0.882831       -0.919813       -0.516265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75645313     iterations=     7 aa    -0.301262       -0.638940        -1.99226    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.33214964     iterations=    14 aa     -2.05120        0.644221        0.446282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07224043     iterations=     9 aa    -0.489288         1.21852         2.13150    
guidesymopt> BEST orientation guidesym value     -20.33214964     for aa     -2.051200398        0.6442214635        0.4462815156     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6032813     RMS=    0.5923124478E-02
guidesymcheck> mean and sd:         0.5059592707        0.4026492741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5171835492        0.5007614506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        3.2885143621        3.9286661786       -3.6111260110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38207 E=    -119.364458967584     steps=  101 RMS= 0.75006E-02 Markov E=    -120.603281339610     t=     2319.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38208 E=    -119.891327826921     steps=   84 RMS= 0.77467E-02 Markov E=    -120.603281339610     t=     2319.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38209 E=    -120.983289955734     steps=  112 RMS= 0.76664E-02 Markov E=    -120.603281339610     t=     2319.9
guidesymopt> initial guidesym value for identity orientation=    -19.78570332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34965778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86208697     iterations=    11 aa     0.781603        -1.31464        0.577012    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34965778     iterations=     7 aa      1.08193       -0.890021         2.65610    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20750221     iterations=     8 aa      1.13261       -0.490566        0.303411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86624153     iterations=    14 aa      2.52559        -1.74643       -0.933481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06772682     iterations=    13 aa     0.681189        -2.13635        0.188405    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48236600     iterations=    31 aa     -1.04794        0.610947E-01     1.05550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06772682     iterations=    15 aa    -0.998107        -2.08505       -0.618148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18465866     iterations=     9 aa     0.284667        -2.49754        -1.95285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05267716     iterations=     7 aa    -0.552287        -1.75450       -0.712189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21561581     iterations=    13 aa     0.597196        0.690215       -0.173703    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70648848     iterations=    10 aa      1.10089        0.433678         1.99254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06772682     iterations=     8 aa    -0.117335        0.898333       -0.985408E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70648848     iterations=     8 aa     0.913039       -0.383176        0.602314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48236600     iterations=    12 aa      1.88237        -1.03775        0.154893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82538472     iterations=    23 aa     0.401551       -0.219825         1.89001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93694865     iterations=     5 aa     0.910110        -2.43831        0.449283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95902744     iterations=    10 aa      1.09999         2.69289       -0.614252    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70648848     iterations=    12 aa     -1.23303         1.79956       -0.279978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22346643     iterations=    14 aa      2.15673        -1.64201         1.33712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48236600     iterations=    11 aa     -1.09332       -0.281641         1.61188    
guidesymopt> BEST orientation guidesym value     -20.70648848     for aa     0.9130392238       -0.3831764018        0.6023137715     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9832900     RMS=    0.7666439701E-02
guidesymcheck> mean and sd:         0.4561307596        0.3891720581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.8183099730        1.8183099730       -3.6060971679
guidesymcheck> mean and sd:         0.4754015420        0.4283480014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.0736837676        2.7125004990       -3.8356265338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38210 E=    -120.668499767079     steps=  112 RMS= 0.77840E-02 Markov E=    -120.983289955734     t=     2320.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38211 E=    -121.065207465174     steps=   61 RMS= 0.51364E-02 Markov E=    -120.983289955734     t=     2320.1
guidesymopt> initial guidesym value for identity orientation=    -20.00680015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88848348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41342561     iterations=    14 aa    -0.216629        -2.21479        0.867932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26583567     iterations=    13 aa      2.45626        0.434231E-01    -1.23532    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88848348     iterations=    22 aa     -1.05254         1.94683       -0.389981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69166410     iterations=    18 aa    -0.261190         1.03454        -1.26690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34529645     iterations=    10 aa    -0.788185        -1.27551         1.52150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35815559     iterations=    15 aa     0.665583         1.79984        -1.28310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16699127     iterations=    12 aa    -0.139533        -1.66260        0.664206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34529645     iterations=    17 aa    -0.943759        -1.08802         1.26177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14812107     iterations=     9 aa     0.112178E-01    -1.60693        0.653116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00045657     iterations=    13 aa     0.890167         1.49299       -0.381323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38443589     iterations=     9 aa      2.58580        -1.90383        0.206506    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88848348     iterations=    14 aa    -0.682764         2.14486       -0.593954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38443589     iterations=    11 aa     0.155296       -0.412404E-01    -1.31802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69166410     iterations=    10 aa     -1.95969        -2.09949        -1.53689    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88848348     iterations=    16 aa     0.951286         1.10718         2.81824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07707703     iterations=    13 aa      2.23896       -0.995706         1.07408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41018942     iterations=     7 aa      2.46173       -0.627210        -1.17218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23457693     iterations=    18 aa     0.494542        -1.39221         1.75610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41342561     iterations=    11 aa    -0.733807        -2.02300        0.586779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39528042     iterations=    17 aa     -1.78641        -1.36861       -0.386389    
guidesymopt> BEST orientation guidesym value     -20.88848348     for aa    -0.6827643707         2.144861372       -0.5939538408     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0652075     RMS=    0.5136407461E-02
guidesymcheck> mean and sd:         0.4581079506        0.4110530591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9454672468        1.9454672468       -3.7735403261
guidesymcheck> mean and sd:         0.4111509920        0.3194679255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3960865198        1.4909059713       -3.3427368470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38212 E=    -120.507380303088     steps=  126 RMS= 0.47866E-02 Markov E=    -121.065207465174     t=     2320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38213 E=    -119.444200149734     steps=   81 RMS= 0.69640E-02 Markov E=    -121.065207465174     t=     2320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38214 E=    -119.764190268871     steps=  157 RMS= 0.59596E-02 Markov E=    -121.065207465174     t=     2320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38215 E=    -120.313810709477     steps=  108 RMS= 0.62512E-02 Markov E=    -121.065207465174     t=     2320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38216 E=    -119.956481086239     steps=  134 RMS= 0.79314E-02 Markov E=    -121.065207465174     t=     2320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38217 E=    -120.516382475621     steps=   94 RMS= 0.78194E-02 Markov E=    -121.065207465174     t=     2320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38218 E=    -121.063483509395     steps=   64 RMS= 0.79454E-02 Markov E=    -121.065207465174     t=     2320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38219 E=    -120.258064535524     steps=  123 RMS= 0.65482E-02 Markov E=    -121.063483509395     t=     2320.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38220 E=    -119.557390987752     steps=  108 RMS= 0.65931E-02 Markov E=    -121.063483509395     t=     2320.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38221 E=    -120.823283768148     steps=   78 RMS= 0.79382E-02 Markov E=    -121.063483509395     t=     2320.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38222 E=    -121.064845854949     steps=   57 RMS= 0.67562E-02 Markov E=    -121.063483509395     t=     2320.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38223 E=    -120.459414316864     steps=   66 RMS= 0.65302E-02 Markov E=    -121.064845854949     t=     2320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38224 E=    -119.513937318194     steps=  115 RMS= 0.79299E-02 Markov E=    -121.064845854949     t=     2320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38225 E=    -120.725694300854     steps=   98 RMS= 0.78654E-02 Markov E=    -121.064845854949     t=     2320.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38226 E=    -120.179926829530     steps=  136 RMS= 0.65558E-02 Markov E=    -121.064845854949     t=     2321.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38227 E=    -120.384412229039     steps=  129 RMS= 0.56947E-02 Markov E=    -121.064845854949     t=     2321.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38228 E=    -121.064818875551     steps=   68 RMS= 0.61853E-02 Markov E=    -121.064845854949     t=     2321.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38229 E=    -120.697901128865     steps=   85 RMS= 0.72749E-02 Markov E=    -121.064818875551     t=     2321.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38230 E=    -119.953600358842     steps=  114 RMS= 0.67839E-02 Markov E=    -121.064818875551     t=     2321.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38231 E=    -118.603611993448     steps=  113 RMS= 0.51717E-02 Markov E=    -121.064818875551     t=     2321.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38232 E=    -120.162266772981     steps=   91 RMS= 0.56174E-02 Markov E=    -121.064818875551     t=     2321.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38233 E=    -121.148120359388     steps=   82 RMS= 0.58879E-02 Markov E=    -121.064818875551     t=     2321.4
guidesymopt> initial guidesym value for identity orientation=    -20.16306582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37590093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05716242     iterations=     7 aa      1.37404        -2.25996       -0.225029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21064086     iterations=    11 aa     0.837074E-01   -0.436499        -1.19079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05716242     iterations=    10 aa     -2.39133        -2.01450       -0.811395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31943551     iterations=     8 aa    -0.606961       -0.358989       -0.665106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32579806     iterations=    13 aa     -1.57264         2.40025        -1.17285    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48851800     iterations=    13 aa      1.12006       -0.196280        -2.05894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20408068     iterations=     9 aa     -1.29639        -1.09010        0.765781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42395432     iterations=     7 aa      1.10262         1.75888        -1.56925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30863295     iterations=     7 aa      1.85002         2.02467        0.249467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26784768     iterations=    10 aa     0.205676        -1.44962        -1.40374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21583841     iterations=     5 aa      1.00176         1.67900         1.65912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37590093     iterations=    21 aa    -0.436604       -0.945324        0.837154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31943551     iterations=     9 aa     0.362513       -0.775421         2.14606    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51077472     iterations=     8 aa     -2.03407       -0.702945       -0.456394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26963748     iterations=     8 aa      1.84353       -0.699454        -2.08530    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.51077472     iterations=     9 aa     0.222856        -2.31957         1.06257    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89707527     iterations=    19 aa      1.07196        0.589226         2.24776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42395432     iterations=     9 aa     0.327916E-01     1.83678       -0.861212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35900044     iterations=    13 aa    -0.763711        0.516423        0.483377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59836427     iterations=    21 aa    -0.749982        -2.41926        -1.34263    
guidesymopt> BEST orientation guidesym value     -20.89707527     for aa      1.071963457        0.5892263692         2.247757941     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1481204     RMS=    0.5887882062E-02
guidesymcheck> mean and sd:         0.4216432143        0.3129789957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.3791262030        1.3791262030       -3.0765993353
guidesymcheck> mean and sd:         0.4767659651        0.4086455522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.8550096283        2.4153031159       -3.8191421172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38234 E=    -121.020964326897     steps=   71 RMS= 0.74814E-02 Markov E=    -121.148120359388     t=     2321.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38235 E=    -121.135748907291     steps=   76 RMS= 0.50912E-02 Markov E=    -121.148120359388     t=     2321.5
guidesymopt> initial guidesym value for identity orientation=    -20.17022675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39150585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27242159     iterations=    16 aa    -0.616468         2.93279        0.634897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29379665     iterations=    12 aa      1.13925        -1.58844         1.68715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20935074     iterations=    13 aa     -2.45371         1.19436        0.188233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13084793     iterations=     9 aa     -1.10392         1.31058        0.836006    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92036533     iterations=     8 aa     0.416349       -0.879944       -0.714254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20002453     iterations=     9 aa      1.56731        0.797783        -2.27061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34184107     iterations=     8 aa     -1.21175       -0.474484       -0.863315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59730035     iterations=    16 aa    -0.995298E-01     1.13090        -1.62894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27242159     iterations=     9 aa    -0.310111       -0.305286        0.755821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51676976     iterations=     7 aa    -0.739077        0.935159         2.35011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39150585     iterations=    10 aa      2.23550       -0.866584        -1.13662    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08130572     iterations=    16 aa    -0.685651        -2.75459       -0.673997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23931698     iterations=     8 aa    -0.742734        -1.76459         1.93388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33307883     iterations=     9 aa    -0.303364         1.98790        -1.10634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16222957     iterations=    20 aa    -0.295789        0.958043       -0.980139E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33307883     iterations=    11 aa      1.23862       -0.412890        0.476393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48312386     iterations=    10 aa      1.70483        0.460517         1.99318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13946623     iterations=     7 aa     0.443488         1.56676        -2.14329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08130572     iterations=    18 aa    -0.304701        0.423484       -0.488747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14722573     iterations=    10 aa    -0.777519        0.408524         2.58427    
guidesymopt> BEST orientation guidesym value     -20.92036533     for aa     0.4163489316       -0.8799438075       -0.7142539568     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1357489     RMS=    0.5091235950E-02
guidesymcheck> mean and sd:         0.4311327982        0.3397847662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5837948978        1.5837948978       -3.1016289196
guidesymcheck> mean and sd:         0.4757985614        0.4229737924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.0384363954        2.6571339717       -3.8281200836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38236 E=    -121.243580509861     steps=  132 RMS= 0.77967E-02 Markov E=    -121.135748907291     t=     2321.6
guidesymopt> initial guidesym value for identity orientation=    -20.19093298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45298070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36649975     iterations=     7 aa      1.67152         2.17107        0.303283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41795108     iterations=    11 aa     -1.56020        0.124600         1.94400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20026455     iterations=    13 aa      1.42753        0.268629        -2.74269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24168547     iterations=    11 aa    -0.274378        0.964607       -0.112204    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52424472     iterations=    15 aa      2.08312        0.931557       -0.616465    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73027289     iterations=    16 aa     0.640854       -0.706878       -0.168111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33526535     iterations=     7 aa      1.30497        -1.10486       -0.889373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52424472     iterations=    11 aa     0.870559       -0.908225         2.43835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58614336     iterations=     8 aa     0.694538        0.803664        0.181713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30674162     iterations=    15 aa    -0.653864        0.646967        0.160828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52424472     iterations=    10 aa     0.521097E-02     2.28573        0.631486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16358091     iterations=     9 aa      1.50740        0.467047E-01   -0.263501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54336483     iterations=    16 aa      1.00500        -1.96768       -0.549504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06205071     iterations=    14 aa      1.61340       -0.803500        -1.75720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55262330     iterations=    11 aa    -0.649986        -1.42019        -1.74319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41321568     iterations=    13 aa    -0.515532        -1.55902        0.286991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60301156     iterations=    14 aa    -0.538254       -0.896508        0.655527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45941440     iterations=    10 aa     0.821536        0.270129         1.22228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33526535     iterations=     7 aa     -1.43367        0.502821       -0.354486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16358091     iterations=    17 aa    -0.878372         1.89156        -1.89197    
guidesymopt> BEST orientation guidesym value     -20.73027289     for aa     0.6408542170       -0.7068780280       -0.1681112276     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2435805     RMS=    0.7796739969E-02
guidesymcheck> mean and sd:         0.4488232945        0.3307804702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7663809588        1.7663809588       -3.3465095446
guidesymcheck> mean and sd:         0.4985438745        0.4022067031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9849641357        2.4593023713       -3.7984645015
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38237 E=    -121.355208242699     steps=   81 RMS= 0.40337E-02 Markov E=    -121.243580509861     t=     2321.7
guidesymopt> initial guidesym value for identity orientation=    -20.20596141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46952534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42177175     iterations=     9 aa    -0.469314        -1.88233       -0.775075    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52331645     iterations=    10 aa    -0.155321         1.02067         1.45633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24838283     iterations=    14 aa     -2.03523        -1.50869        -1.31820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39143850     iterations=     9 aa     0.187158         2.10545        -2.25405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29641416     iterations=    10 aa    -0.772695       -0.656988         1.96380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27239090     iterations=     8 aa     0.384848         2.81178       -0.432143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29641416     iterations=     8 aa      2.32946        0.140883        0.419938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10874519     iterations=     8 aa     -2.08134        0.829221       -0.518233    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55279010     iterations=    18 aa     0.186458         1.17274        -2.01802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12164531     iterations=     9 aa      1.48520       -0.730004         1.61900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47950810     iterations=    15 aa     -1.81674       -0.774705         1.07669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49276432     iterations=     7 aa     -1.18909         2.15357       -0.709925    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55279010     iterations=    17 aa    -0.598984        0.783425       -0.559208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14594874     iterations=    20 aa     -2.73955        0.333966        -1.61097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25755352     iterations=    16 aa    -0.741492E-01     1.41681        0.370338    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55555674     iterations=    13 aa      1.60767        0.621550         2.13418    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67565740     iterations=    10 aa     -1.46032        -2.60652         1.49058    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67533979     iterations=     8 aa     0.478047       -0.927094       -0.993147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55279010     iterations=    14 aa     0.128505        -2.35603       -0.978333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46952534     iterations=     6 aa     0.946655        -1.39022         2.17568    
guidesymopt> BEST orientation guidesym value     -20.67565740     for aa     -1.460316419        -2.606524130         1.490582056     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3552082     RMS=    0.4033748260E-02
guidesymcheck> mean and sd:         0.5110519599        0.4106359505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9999405453        1.9999405453       -3.7885424967
guidesymcheck> mean and sd:         0.4569323337        0.3211456130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6484769226        1.7222681560       -3.4040100114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38238 E=    -119.711210552896     steps=   96 RMS= 0.75098E-02 Markov E=    -121.355208242699     t=     2321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38239 E=    -121.354918909781     steps=   60 RMS= 0.66847E-02 Markov E=    -121.355208242699     t=     2321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38240 E=    -120.708748102212     steps=   95 RMS= 0.46389E-02 Markov E=    -121.354918909781     t=     2321.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38241 E=    -120.798091701334     steps=  106 RMS= 0.70250E-02 Markov E=    -121.354918909781     t=     2321.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38242 E=    -120.021950043964     steps=   86 RMS= 0.56427E-02 Markov E=    -121.354918909781     t=     2322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38243 E=    -119.711314226011     steps=   79 RMS= 0.70500E-02 Markov E=    -121.354918909781     t=     2322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38244 E=    -120.489077316173     steps=  116 RMS= 0.76662E-02 Markov E=    -121.354918909781     t=     2322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38245 E=    -120.546143314964     steps=  118 RMS= 0.74442E-02 Markov E=    -121.354918909781     t=     2322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38246 E=    -121.354316889244     steps=   59 RMS= 0.76356E-02 Markov E=    -121.354918909781     t=     2322.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38247 E=    -121.355076825354     steps=   75 RMS= 0.61892E-02 Markov E=    -121.354316889244     t=     2322.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38248 E=    -121.354874030434     steps=   85 RMS= 0.64357E-02 Markov E=    -121.355076825354     t=     2322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38249 E=    -121.352823784321     steps=   66 RMS= 0.65993E-02 Markov E=    -121.354874030434     t=     2322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38250 E=    -119.506994948902     steps=   66 RMS= 0.79525E-02 Markov E=    -121.352823784321     t=     2322.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38251 E=    -120.385763001204     steps=   78 RMS= 0.72669E-02 Markov E=    -121.352823784321     t=     2322.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38252 E=    -121.355008855098     steps=  146 RMS= 0.58109E-02 Markov E=    -121.352823784321     t=     2322.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38253 E=    -120.418101886812     steps=  140 RMS= 0.50373E-02 Markov E=    -121.355008855098     t=     2322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38254 E=    -119.948038713086     steps=   97 RMS= 0.63520E-02 Markov E=    -121.355008855098     t=     2322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38255 E=    -121.090552591697     steps=   65 RMS= 0.60058E-02 Markov E=    -121.355008855098     t=     2322.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38256 E=    -120.582420587258     steps=  119 RMS= 0.58915E-02 Markov E=    -121.355008855098     t=     2322.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38257 E=    -120.041389792801     steps=  135 RMS= 0.59640E-02 Markov E=    -121.355008855098     t=     2322.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38258 E=    -120.785376501477     steps=  150 RMS= 0.69641E-02 Markov E=    -121.355008855098     t=     2322.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38259 E=    -120.842774536652     steps=  122 RMS= 0.61723E-02 Markov E=    -121.355008855098     t=     2323.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38260 E=    -120.247065163874     steps=   70 RMS= 0.75539E-02 Markov E=    -121.355008855098     t=     2323.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38261 E=    -120.361366577685     steps=  103 RMS= 0.66231E-02 Markov E=    -121.355008855098     t=     2323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38262 E=    -121.355209104842     steps=   89 RMS= 0.46543E-02 Markov E=    -121.355008855098     t=     2323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38263 E=    -120.047575354869     steps=  135 RMS= 0.75710E-02 Markov E=    -121.355209104842     t=     2323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38264 E=    -121.164896500368     steps=   62 RMS= 0.76347E-02 Markov E=    -121.355209104842     t=     2323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38265 E=    -120.538101655087     steps=   57 RMS= 0.57477E-02 Markov E=    -121.355209104842     t=     2323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38266 E=    -119.551007796790     steps=   78 RMS= 0.65401E-02 Markov E=    -121.355209104842     t=     2323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38267 E=    -120.429624979233     steps=  107 RMS= 0.79207E-02 Markov E=    -121.355209104842     t=     2323.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38268 E=    -118.994260453863     steps=  171 RMS= 0.63622E-02 Markov E=    -121.355209104842     t=     2323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38269 E=    -119.925692213964     steps=   81 RMS= 0.76299E-02 Markov E=    -121.355209104842     t=     2323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38270 E=    -120.630769543716     steps=   59 RMS= 0.73473E-02 Markov E=    -121.355209104842     t=     2323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38271 E=    -121.236938844651     steps=  112 RMS= 0.65635E-02 Markov E=    -121.355209104842     t=     2323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38272 E=    -121.354891779866     steps=   96 RMS= 0.61746E-02 Markov E=    -121.355209104842     t=     2323.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38273 E=    -119.630845975039     steps=  116 RMS= 0.74844E-02 Markov E=    -121.354891779866     t=     2323.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38274 E=    -119.849187215404     steps=   92 RMS= 0.67897E-02 Markov E=    -121.354891779866     t=     2323.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38275 E=    -120.850438651192     steps=  117 RMS= 0.41692E-02 Markov E=    -121.354891779866     t=     2323.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38276 E=    -118.155473157730     steps=  119 RMS= 0.71739E-02 Markov E=    -121.354891779866     t=     2323.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38277 E=    -120.697397442213     steps=  129 RMS= 0.74281E-02 Markov E=    -121.354891779866     t=     2324.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38278 E=    -120.839153503617     steps=   71 RMS= 0.65402E-02 Markov E=    -121.354891779866     t=     2324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38279 E=    -120.244077182050     steps=  108 RMS= 0.77912E-02 Markov E=    -121.354891779866     t=     2324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38280 E=    -120.687489179371     steps=   85 RMS= 0.59274E-02 Markov E=    -121.354891779866     t=     2324.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38281 E=    -120.676629845530     steps=   71 RMS= 0.54765E-02 Markov E=    -121.354891779866     t=     2324.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38282 E=    -119.402403004973     steps=   85 RMS= 0.61277E-02 Markov E=    -121.354891779866     t=     2324.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38283 E=    -120.195599152459     steps=  101 RMS= 0.59833E-02 Markov E=    -121.354891779866     t=     2324.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38284 E=    -120.882855514268     steps=   75 RMS= 0.78964E-02 Markov E=    -121.354891779866     t=     2324.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38285 E=    -121.227381877434     steps=   61 RMS= 0.68221E-02 Markov E=    -121.354891779866     t=     2324.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38286 E=    -120.342232518789     steps=   63 RMS= 0.67865E-02 Markov E=    -121.354891779866     t=     2324.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38287 E=    -121.355112409542     steps=   97 RMS= 0.54283E-02 Markov E=    -121.354891779866     t=     2324.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38288 E=    -121.354594104852     steps=   59 RMS= 0.62464E-02 Markov E=    -121.355112409542     t=     2324.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38289 E=    -121.355306377839     steps=   94 RMS= 0.57459E-02 Markov E=    -121.354594104852     t=     2324.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38290 E=    -119.716064180983     steps=   79 RMS= 0.72654E-02 Markov E=    -121.355306377839     t=     2324.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38291 E=    -118.989682179057     steps=  114 RMS= 0.77128E-02 Markov E=    -121.355306377839     t=     2324.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38292 E=    -120.958405724805     steps=  103 RMS= 0.79884E-02 Markov E=    -121.355306377839     t=     2324.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38293 E=    -120.565071582859     steps=  102 RMS= 0.75786E-02 Markov E=    -121.355306377839     t=     2324.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38294 E=    -120.184221063289     steps=   94 RMS= 0.69705E-02 Markov E=    -121.355306377839     t=     2324.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38295 E=    -120.675607992551     steps=   74 RMS= 0.79533E-02 Markov E=    -121.355306377839     t=     2324.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38296 E=    -120.248710706949     steps=   97 RMS= 0.79750E-02 Markov E=    -121.355306377839     t=     2325.0
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38297 E=    -120.561789720151     steps=   85 RMS= 0.56263E-02 Markov E=    -121.355306377839     t=     2325.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38298 E=    -119.632709225385     steps=   82 RMS= 0.69650E-02 Markov E=    -121.355306377839     t=     2325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38299 E=    -120.964493884690     steps=   77 RMS= 0.63996E-02 Markov E=    -121.355306377839     t=     2325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38300 E=    -121.357157522096     steps=   53 RMS= 0.56712E-02 Markov E=    -121.355306377839     t=     2325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38301 E=    -121.325934404554     steps=   72 RMS= 0.53851E-02 Markov E=    -121.357157522096     t=     2325.2
guidesymopt> initial guidesym value for identity orientation=    -20.08433495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49826968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13221775     iterations=     8 aa    -0.437099        -1.57643        0.537126    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49826968     iterations=    15 aa      2.25684       -0.938890        -1.15397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34043619     iterations=    21 aa      2.13193       -0.855188        -1.63530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50308256     iterations=    11 aa      2.38273        -1.53858         1.45714    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29787314     iterations=    15 aa     0.644513        -1.11753        -1.10669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29676122     iterations=     6 aa     0.961765         3.11861       -0.137723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04073910     iterations=     7 aa    -0.432867        0.526738E-01   -0.937627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31970538     iterations=     7 aa     -1.54396         2.45579       -0.976682    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52223506     iterations=    13 aa    -0.624333        0.852890       -0.613221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48566765     iterations=     9 aa     -1.78758         1.32849        0.307438E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50308256     iterations=    12 aa     0.107461        0.985113        0.950843    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52223506     iterations=    15 aa    -0.981658        0.366953        0.441526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46637370     iterations=     9 aa     -2.27125        0.565665        0.357460E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05314660     iterations=     7 aa    -0.754801        0.410225         2.59569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48566765     iterations=    15 aa     0.867128       -0.330348        0.562996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49826968     iterations=    13 aa    -0.786558       -0.583228       -0.105515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22954079     iterations=     7 aa     0.476449        -2.36381        -1.85561    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52223506     iterations=     9 aa     0.529280E-01     1.22062        -1.81387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37274326     iterations=     8 aa     0.987722        -1.54008        0.340176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05314660     iterations=     8 aa     0.598353        0.342564        -1.47997    
guidesymopt> BEST orientation guidesym value     -20.52223506     for aa    -0.9816579407        0.3669534155        0.4415261006     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3259344     RMS=    0.5385119641E-02
guidesymcheck> mean and sd:         0.4926851647        0.3723676263 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5063853442        0.3891644768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7671922929        1.8623406296       -3.8353553332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38302 E=    -119.542193051839     steps=  140 RMS= 0.71528E-02 Markov E=    -121.325934404554     t=     2325.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38303 E=    -119.879970893403     steps=  165 RMS= 0.76333E-02 Markov E=    -121.325934404554     t=     2325.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38304 E=    -121.325834202655     steps=   67 RMS= 0.52528E-02 Markov E=    -121.325934404554     t=     2325.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38305 E=    -120.502738241683     steps=  140 RMS= 0.52118E-02 Markov E=    -121.325834202655     t=     2325.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38306 E=    -120.360048573658     steps=   73 RMS= 0.61795E-02 Markov E=    -121.325834202655     t=     2325.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38307 E=    -119.219675020246     steps=  123 RMS= 0.73373E-02 Markov E=    -121.325834202655     t=     2325.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38308 E=    -120.269383716275     steps=  115 RMS= 0.37831E-02 Markov E=    -121.325834202655     t=     2325.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38309 E=    -120.817508016015     steps=  111 RMS= 0.67358E-02 Markov E=    -121.325834202655     t=     2325.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38310 E=    -120.596011402899     steps=   83 RMS= 0.74244E-02 Markov E=    -121.325834202655     t=     2325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38311 E=    -120.022705035170     steps=  137 RMS= 0.68708E-02 Markov E=    -121.325834202655     t=     2325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38312 E=    -120.446395225851     steps=   77 RMS= 0.70490E-02 Markov E=    -121.325834202655     t=     2325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38313 E=    -119.667151309530     steps=   96 RMS= 0.74120E-02 Markov E=    -121.325834202655     t=     2326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38314 E=    -120.579259821895     steps=  148 RMS= 0.46144E-02 Markov E=    -121.325834202655     t=     2326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38315 E=    -120.739420690488     steps=  101 RMS= 0.63462E-02 Markov E=    -121.325834202655     t=     2326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38316 E=    -120.767025593594     steps=   95 RMS= 0.56680E-02 Markov E=    -121.325834202655     t=     2326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38317 E=    -120.119736492826     steps=   76 RMS= 0.55166E-02 Markov E=    -121.325834202655     t=     2326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38318 E=    -121.325921854275     steps=   93 RMS= 0.69607E-02 Markov E=    -121.325834202655     t=     2326.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38319 E=    -119.527255362771     steps=   92 RMS= 0.75996E-02 Markov E=    -121.325921854275     t=     2326.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38320 E=    -120.610978633492     steps=   92 RMS= 0.65499E-02 Markov E=    -121.325921854275     t=     2326.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38321 E=    -120.026623915214     steps=  105 RMS= 0.74699E-02 Markov E=    -121.325921854275     t=     2326.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38322 E=    -120.712768565514     steps=   83 RMS= 0.44899E-02 Markov E=    -121.325921854275     t=     2326.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38323 E=    -120.902833094404     steps=   95 RMS= 0.58251E-02 Markov E=    -121.325921854275     t=     2326.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38324 E=    -119.120431361745     steps=  121 RMS= 0.71509E-02 Markov E=    -121.325921854275     t=     2326.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38325 E=    -121.325953313175     steps=   99 RMS= 0.64504E-02 Markov E=    -121.325921854275     t=     2326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38326 E=    -119.713833838573     steps=  107 RMS= 0.55914E-02 Markov E=    -121.325953313175     t=     2326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38327 E=    -119.084633035919     steps=   73 RMS= 0.69723E-02 Markov E=    -121.325953313175     t=     2326.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38328 E=    -121.326094433822     steps=   65 RMS= 0.46548E-02 Markov E=    -121.325953313175     t=     2326.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38329 E=    -120.649120519663     steps=   98 RMS= 0.75383E-02 Markov E=    -121.326094433822     t=     2326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38330 E=    -119.668722329698     steps=   97 RMS= 0.55374E-02 Markov E=    -121.326094433822     t=     2326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38331 E=    -120.677150887799     steps=   76 RMS= 0.78534E-02 Markov E=    -121.326094433822     t=     2326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38332 E=    -120.140185183613     steps=  131 RMS= 0.51990E-02 Markov E=    -121.326094433822     t=     2327.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38333 E=    -121.073505921697     steps=   65 RMS= 0.64572E-02 Markov E=    -121.326094433822     t=     2327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38334 E=    -119.820624999423     steps=  105 RMS= 0.58228E-02 Markov E=    -121.326094433822     t=     2327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38335 E=    -119.682867757002     steps=  153 RMS= 0.74078E-02 Markov E=    -121.326094433822     t=     2327.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38336 E=    -120.721023393084     steps=  109 RMS= 0.65626E-02 Markov E=    -121.326094433822     t=     2327.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38337 E=    -118.929276174746     steps=   89 RMS= 0.66603E-02 Markov E=    -121.326094433822     t=     2327.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38338 E=    -120.401669080786     steps=   76 RMS= 0.58199E-02 Markov E=    -121.326094433822     t=     2327.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38339 E=    -120.585693316582     steps=  163 RMS= 0.61817E-02 Markov E=    -121.326094433822     t=     2327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38340 E=    -120.357378122050     steps=   75 RMS= 0.68013E-02 Markov E=    -121.326094433822     t=     2327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38341 E=    -121.288260676019     steps=   77 RMS= 0.55432E-02 Markov E=    -121.326094433822     t=     2327.6
guidesymopt> initial guidesym value for identity orientation=    -20.17654111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83820995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33151387     iterations=     8 aa      1.29628         1.31418         1.36108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39327098     iterations=     9 aa     -1.84903        0.275538        0.716814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13731707     iterations=    12 aa     -1.88133         1.75891        0.877896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35420900     iterations=     9 aa     -1.53708         2.10190       -0.493775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49417161     iterations=     8 aa     -1.82503       -0.442678        0.828605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33151387     iterations=     9 aa      1.53895        0.787550        0.905931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59952367     iterations=    12 aa      1.05371       -0.735591        0.520455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38565804     iterations=    15 aa     -1.17694        -1.69632        -1.20162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22274086     iterations=    14 aa      2.74407       -0.144309        0.607772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53273765     iterations=    24 aa    -0.424708         1.00843       -0.886226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27770005     iterations=    17 aa     -1.46531       -0.815581        0.345471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53273765     iterations=     9 aa    -0.881189E-01     1.16597        -1.46071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54172216     iterations=    13 aa     -2.27050       -0.283876E-02    0.545405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44966222     iterations=    19 aa     0.815430         1.25791        0.107315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22221225     iterations=    15 aa    -0.997651        0.770674         1.57464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53273765     iterations=     7 aa      2.15625       -0.211193        0.694933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32473257     iterations=    12 aa     0.714640        0.954614        -1.64273    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83820995     iterations=    17 aa    -0.886686       -0.589817       -0.165866    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83820995     iterations=    19 aa     -1.09754       -0.167633       -0.949443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23100703     iterations=     9 aa     -2.13043        0.688539       -0.340531    
guidesymopt> BEST orientation guidesym value     -20.83820995     for aa    -0.8866864988       -0.5898169962       -0.1658662269     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2882607     RMS=    0.5543183012E-02
guidesymcheck> mean and sd:         0.5065566753        0.3678702118 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8062211714        1.8062211714       -3.7425736604
guidesymcheck> mean and sd:         0.4830386403        0.3312918413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5587614019        3.3649825733       -3.7425736604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38342 E=    -118.858532530600     steps=   89 RMS= 0.62607E-02 Markov E=    -121.288260676019     t=     2327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38343 E=    -120.013380012784     steps=   79 RMS= 0.74520E-02 Markov E=    -121.288260676019     t=     2327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38344 E=    -120.615085038050     steps=  123 RMS= 0.58518E-02 Markov E=    -121.288260676019     t=     2327.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38345 E=    -119.693638401361     steps=   82 RMS= 0.78543E-02 Markov E=    -121.288260676019     t=     2327.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38346 E=    -121.288206031613     steps=   76 RMS= 0.65459E-02 Markov E=    -121.288260676019     t=     2327.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38347 E=    -120.311114120978     steps=   95 RMS= 0.76418E-02 Markov E=    -121.288206031613     t=     2327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38348 E=    -119.530208351083     steps=  128 RMS= 0.51647E-02 Markov E=    -121.288206031613     t=     2328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38349 E=    -119.943105829255     steps=   90 RMS= 0.67962E-02 Markov E=    -121.288206031613     t=     2328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38350 E=    -120.640920837995     steps=   74 RMS= 0.67101E-02 Markov E=    -121.288206031613     t=     2328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38351 E=    -120.930115818724     steps=   72 RMS= 0.51225E-02 Markov E=    -121.288206031613     t=     2328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38352 E=    -121.288307003107     steps=   59 RMS= 0.53010E-02 Markov E=    -121.288206031613     t=     2328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38353 E=    -120.334828393060     steps=   84 RMS= 0.77816E-02 Markov E=    -121.288307003107     t=     2328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38354 E=    -120.597115076859     steps=   77 RMS= 0.75889E-02 Markov E=    -121.288307003107     t=     2328.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38355 E=    -120.989827534684     steps=   66 RMS= 0.78845E-02 Markov E=    -121.288307003107     t=     2328.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38356 E=    -118.476519331945     steps=  108 RMS= 0.51489E-02 Markov E=    -121.288307003107     t=     2328.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38357 E=    -121.352961922242     steps=   71 RMS= 0.76114E-02 Markov E=    -121.288307003107     t=     2328.4
guidesymopt> initial guidesym value for identity orientation=    -20.15801475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51803367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28011686     iterations=    13 aa      1.83398        -1.46944        0.423365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51803367     iterations=    12 aa    -0.899875E-01     1.18223        -1.30233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43067523     iterations=    14 aa     -1.00042         1.35853        -1.75583    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56592366     iterations=     8 aa      1.72126         1.51029        0.884744E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66510667     iterations=    10 aa     -1.99733         1.81847        -1.45488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11911255     iterations=     8 aa      1.45980         2.32027        0.868632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43067523     iterations=    17 aa      1.72693       -0.283040       -0.477294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34312219     iterations=    17 aa      1.39503         2.22784        -1.10723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43069271     iterations=     8 aa    -0.463104        0.325730E-01   -0.896952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97951862     iterations=    15 aa    -0.603976         2.47190        0.343912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51077342     iterations=    13 aa     0.717313         2.13369        0.320475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35478615     iterations=     9 aa      1.34009       -0.256229        0.555519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05061206     iterations=    20 aa     -1.44527       -0.917426        0.179491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48844730     iterations=     8 aa     0.897060        -1.02484       -0.878017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43067523     iterations=     7 aa    -0.597309        -1.54482         1.66946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21093917     iterations=    16 aa     0.111444       -0.374751       -0.720255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43069271     iterations=     9 aa      2.56948        -1.08706       -0.450429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51803367     iterations=    16 aa    -0.436605         1.03093       -0.727545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57802699     iterations=     9 aa    -0.109435        0.960992         2.34236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26234427     iterations=    10 aa      2.77223       -0.126652        0.447881    
guidesymopt> BEST orientation guidesym value     -20.66510667     for aa     -1.997327404         1.818468729        -1.454883575     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3529619     RMS=    0.7611406762E-02
guidesymcheck> mean and sd:         0.4694609150        0.3129380447 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4520310971        0.2959030295 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38358 E=    -120.635809704389     steps=   75 RMS= 0.68079E-02 Markov E=    -121.352961922242     t=     2328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38359 E=    -120.409984353957     steps=   63 RMS= 0.73792E-02 Markov E=    -121.352961922242     t=     2328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38360 E=    -121.015491941285     steps=   77 RMS= 0.78325E-02 Markov E=    -121.352961922242     t=     2328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38361 E=    -119.961276887154     steps=   90 RMS= 0.50927E-02 Markov E=    -121.352961922242     t=     2328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38362 E=    -120.886842030190     steps=   73 RMS= 0.68423E-02 Markov E=    -121.352961922242     t=     2328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38363 E=    -120.851899379079     steps=   74 RMS= 0.73071E-02 Markov E=    -121.352961922242     t=     2328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38364 E=    -121.052526984287     steps=   61 RMS= 0.73415E-02 Markov E=    -121.352961922242     t=     2328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38365 E=    -120.018940382648     steps=  105 RMS= 0.64288E-02 Markov E=    -121.352961922242     t=     2328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38366 E=    -121.354715505239     steps=   68 RMS= 0.63710E-02 Markov E=    -121.352961922242     t=     2328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38367 E=    -120.838986755683     steps=   77 RMS= 0.69497E-02 Markov E=    -121.354715505239     t=     2328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38368 E=    -120.488110507100     steps=   75 RMS= 0.59797E-02 Markov E=    -121.354715505239     t=     2328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38369 E=    -121.354994778087     steps=   59 RMS= 0.70762E-02 Markov E=    -121.354715505239     t=     2329.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38370 E=    -120.520042914917     steps=   74 RMS= 0.72782E-02 Markov E=    -121.354994778087     t=     2329.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38371 E=    -120.608828779470     steps=  122 RMS= 0.72777E-02 Markov E=    -121.354994778087     t=     2329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38372 E=    -120.793015429632     steps=   92 RMS= 0.65223E-02 Markov E=    -121.354994778087     t=     2329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38373 E=    -121.354924496337     steps=   62 RMS= 0.68635E-02 Markov E=    -121.354994778087     t=     2329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38374 E=    -119.190647403728     steps=   90 RMS= 0.70566E-02 Markov E=    -121.354924496337     t=     2329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38375 E=    -119.219732407510     steps=   95 RMS= 0.68502E-02 Markov E=    -121.354924496337     t=     2329.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38376 E=    -119.101978360091     steps=  114 RMS= 0.74842E-02 Markov E=    -121.354924496337     t=     2329.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38377 E=    -119.495617181635     steps=  227 RMS= 0.71542E-02 Markov E=    -121.354924496337     t=     2329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38378 E=    -119.643096738632     steps=   90 RMS= 0.50231E-02 Markov E=    -121.354924496337     t=     2329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38379 E=    -120.500372752161     steps=  164 RMS= 0.68445E-02 Markov E=    -121.354924496337     t=     2329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38380 E=    -120.943313971131     steps=  145 RMS= 0.57132E-02 Markov E=    -121.354924496337     t=     2329.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38381 E=    -119.980491762209     steps=  117 RMS= 0.79816E-02 Markov E=    -121.354924496337     t=     2329.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38382 E=    -120.045155066648     steps=  116 RMS= 0.76465E-02 Markov E=    -121.354924496337     t=     2329.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38383 E=    -119.353283170662     steps=  166 RMS= 0.72176E-02 Markov E=    -121.354924496337     t=     2330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38384 E=    -121.352945429062     steps=   79 RMS= 0.79895E-02 Markov E=    -121.354924496337     t=     2330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38385 E=    -120.687188682579     steps=   89 RMS= 0.61290E-02 Markov E=    -121.352945429062     t=     2330.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38386 E=    -120.468084158689     steps=  156 RMS= 0.66616E-02 Markov E=    -121.352945429062     t=     2330.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38387 E=    -121.046575376564     steps=   76 RMS= 0.50684E-02 Markov E=    -121.352945429062     t=     2330.2
guidesymopt> initial guidesym value for identity orientation=    -20.44234722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82767188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49004680     iterations=     9 aa      1.53570       -0.191950       -0.359592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21677051     iterations=    12 aa    -0.749732        0.169380         2.76063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65134261     iterations=     8 aa     -1.16218       -0.354998         2.23956    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82767188     iterations=    15 aa    -0.985916       -0.274987E-01    -1.35695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36286129     iterations=    13 aa     0.390081       -0.292162        0.462027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66535998     iterations=    15 aa     -2.32158        0.237463        0.520252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65134261     iterations=     7 aa     -1.11610       -0.900973E-01     1.86190    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82767188     iterations=    15 aa    -0.132621       -0.963934         1.24763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56397990     iterations=     6 aa      1.64918       -0.948525       -0.946489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49262511     iterations=    10 aa     -1.36515        0.493935       -0.329113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47067140     iterations=    12 aa      2.46599       -0.750317        0.240233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25460114     iterations=     9 aa     -2.24397       -0.361975        0.841193E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82767188     iterations=    12 aa    -0.204724         2.41035        0.917604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66535998     iterations=    19 aa     -2.02532        -1.75234         1.19626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48393984     iterations=     7 aa    -0.895570         1.47721         1.34280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63903277     iterations=     7 aa      2.37925       -0.183387        -1.69202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65134261     iterations=     9 aa      1.14157        -1.87603       -0.951578E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60469128     iterations=    19 aa     -2.51836        -1.72445       -0.269702E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70988820     iterations=    10 aa     0.145910        -1.04699        -1.25514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36286129     iterations=     9 aa    -0.484114       -0.507675        -2.82904    
guidesymopt> BEST orientation guidesym value     -20.82767188     for aa    -0.1326214298       -0.9639335437         1.247629048     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0465754     RMS=    0.5068369164E-02
guidesymcheck> mean and sd:         0.4677014394        0.3139518649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5570509066        1.5570509066       -3.7681678128
guidesymcheck> mean and sd:         0.4819072655        0.3438672703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38388 E=    -120.339714647864     steps=   67 RMS= 0.78756E-02 Markov E=    -121.046575376564     t=     2330.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38389 E=    -120.328970873645     steps=   53 RMS= 0.56151E-02 Markov E=    -121.046575376564     t=     2330.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38390 E=    -121.044758548078     steps=   62 RMS= 0.69423E-02 Markov E=    -121.046575376564     t=     2330.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38391 E=    -120.760880089802     steps=   64 RMS= 0.63215E-02 Markov E=    -121.044758548078     t=     2330.4
guidesymopt> initial guidesym value for identity orientation=    -20.55965961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65126660    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85861351     iterations=    10 aa    -0.119928       -0.965596         1.27300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60192640     iterations=     8 aa     0.890115        -1.64909        0.221300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83963869     iterations=     9 aa     -1.95611        0.473549         1.00704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54133533     iterations=     5 aa    -0.758518        0.981058       -0.119350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72232805     iterations=    12 aa      1.83436         1.85304         1.07910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77252156     iterations=    14 aa    -0.674345         1.82091         1.43223    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42178839     iterations=     8 aa     -2.24488        0.992564        0.849973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67919410     iterations=     9 aa    -0.377972        0.879398       -0.383963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72768295     iterations=    14 aa      1.10521        0.234152         1.80187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54133533     iterations=    20 aa     0.362026        -1.93749       -0.725447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49310314     iterations=    28 aa     -2.68370         1.06299       -0.246997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57789983     iterations=    10 aa      1.91438        0.840576       -0.107207E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57515035     iterations=     8 aa    -0.556298        -1.45862         1.75081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71355610     iterations=    18 aa    -0.934565        -2.49031         1.88125    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85861351     iterations=    15 aa     -1.01919        0.149585        -1.67318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54788318     iterations=    24 aa     0.151397        0.886820         1.86699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55781515     iterations=    10 aa      1.55495       -0.719997       -0.425635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77252156     iterations=    14 aa      1.53129        0.833052       -0.633728    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11237455     iterations=     7 aa     0.160100         1.03793         1.08191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55781515     iterations=    28 aa     -1.26939        0.756343       -0.634945    
guidesymopt> BEST orientation guidesym value     -21.11237455     for aa     0.1601003909         1.037925693         1.081909938     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7608801     RMS=    0.6321516355E-02
guidesymcheck> mean and sd:         0.4412661635        0.3360115000 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4450134051        0.3318733272 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38392 E=    -120.760545606427     steps=   60 RMS= 0.66448E-02 Markov E=    -120.760880089802     t=     2330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38393 E=    -120.942960849946     steps=   58 RMS= 0.78891E-02 Markov E=    -120.760545606427     t=     2330.5
guidesymopt> initial guidesym value for identity orientation=    -20.59884903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72373655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43846604     iterations=    13 aa     0.639522        0.465197        0.353821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51663784     iterations=    10 aa      2.09411        0.533237E-01     1.16225    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75166566     iterations=    17 aa     0.599591         2.35072        -1.30896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68284280     iterations=     9 aa    -0.163075        0.751588        -1.56111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42886546     iterations=    12 aa      2.27075        -1.09282         1.30746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64551446     iterations=     8 aa     0.245631E-01    -1.57420         1.01908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46198960     iterations=     6 aa    -0.813204E-01   -0.664996        0.591313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67812423     iterations=    13 aa    -0.737002       -0.618473       -0.246461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72373655     iterations=    20 aa     -1.92057        -2.39615       -0.677966E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42886546     iterations=     8 aa     0.117332        -2.14570        0.214283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72373655     iterations=     8 aa     0.384168E-01    0.753121E-01   -0.716678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58723826     iterations=    17 aa      1.12608         1.28509         1.12541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69085174     iterations=     9 aa     0.159128E-01    -2.34164        -1.06269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72373655     iterations=    17 aa    -0.107261        0.383509E-01     2.67911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32090413     iterations=    10 aa     0.135290         1.14253         2.48764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66173416     iterations=     8 aa     0.351964        -1.10162         1.24958    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24886960     iterations=    12 aa     -2.27729       -0.117259       -0.881659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72373655     iterations=     9 aa      2.84341         1.43515        0.110246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50434343     iterations=     7 aa      1.37060        -1.56899        -1.41200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38774567     iterations=     7 aa      1.89503         1.74191        -1.14795    
guidesymopt> BEST orientation guidesym value     -21.24886960     for aa     -2.277286147       -0.1172591846       -0.8816589386     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9429608     RMS=    0.7889118782E-02
guidesymcheck> mean and sd:         0.3966321428        0.3090467190 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4109331451        0.3182508525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38394 E=    -120.259313471284     steps=  111 RMS= 0.78330E-02 Markov E=    -120.942960849946     t=     2330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38395 E=    -120.960924339221     steps=   70 RMS= 0.77182E-02 Markov E=    -120.942960849946     t=     2330.6
guidesymopt> initial guidesym value for identity orientation=    -20.59555043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24475236    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64444042     iterations=     7 aa      2.33743        0.699392        0.687484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56209783     iterations=    12 aa      1.56897       -0.688459       -0.550916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71052157     iterations=    20 aa     -2.70583        -1.49024       -0.932772E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62854554     iterations=    10 aa     0.932084        0.173028         1.56822    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24475236     iterations=    13 aa      1.37359        -2.14512         1.36063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63922884     iterations=     8 aa      1.05240        -1.50652         1.89846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71183485     iterations=    12 aa      1.34476       -0.316885         1.34189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74584529     iterations=    10 aa    -0.810657        -2.96638         1.66642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74584529     iterations=    13 aa     0.600405         2.36282        -1.31194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62571540     iterations=     9 aa     0.957607        -1.34360         2.05961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71183485     iterations=     9 aa      1.91341         1.50777        -1.76335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62571540     iterations=    13 aa     0.114976        -1.39887         1.21037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44986594     iterations=     9 aa     0.818709        -1.59537        0.628053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44188164     iterations=    10 aa     0.395166         1.51657        0.100779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74584529     iterations=    20 aa      1.48657         2.23429        -1.55322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35485341     iterations=     9 aa     -2.19800        0.942974        0.824880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51471260     iterations=     7 aa     -1.00243        0.909792        0.848143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64361107     iterations=    13 aa      2.46138       -0.227808        -1.40149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58477379     iterations=     8 aa     0.179344         2.07435         1.98287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57300686     iterations=    12 aa    -0.258866E-01   -0.203806        -2.16810    
guidesymopt> BEST orientation guidesym value     -21.24475236     for aa     -1.838314771        -1.114438265       -0.3390042427     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9609243     RMS=    0.7718199951E-02
guidesymcheck> mean and sd:         0.3996965627        0.3122355925 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4102605600        0.3171697356 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38396 E=    -120.632025235579     steps=  128 RMS= 0.61359E-02 Markov E=    -120.960924339221     t=     2330.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38397 E=    -120.943356805993     steps=   61 RMS= 0.54685E-02 Markov E=    -120.960924339221     t=     2330.7
guidesymopt> initial guidesym value for identity orientation=    -20.57612715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24836612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43356172     iterations=    11 aa      1.44480        -1.77573        0.907789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51344933     iterations=    12 aa     0.663115E-01     2.26844         1.75258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53872554     iterations=    11 aa     -1.25333        0.356785         1.03452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53716984     iterations=    12 aa      1.36972        0.243799        0.943566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53716984     iterations=    14 aa    -0.415515E-01    -1.65567        -1.98024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47403426     iterations=    11 aa     0.184128         2.39872         1.18095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70879014     iterations=    21 aa     0.251714E-01    0.800483E-01   -0.346518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44189255     iterations=    13 aa    -0.894942        0.219264        -2.63977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57335796     iterations=    10 aa     -2.04353        -1.47791        -1.42990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73689311     iterations=    18 aa     -1.79809        -1.88287         1.52384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57744339     iterations=    10 aa     0.111736         2.37356        -2.39615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53716984     iterations=     8 aa      1.35304        0.479229         1.21435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73689311     iterations=    20 aa     0.832819E-01     2.29861        -1.11730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39759791     iterations=     8 aa      2.09750        0.731827        -1.64524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45630862     iterations=    11 aa    -0.386096        -1.53265        0.103601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43356172     iterations=    11 aa      2.05583        -1.31535         1.20953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64114858     iterations=    11 aa    -0.548428        0.633828       -0.845835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59254423     iterations=     8 aa    -0.945045E-01    -3.22665        0.235084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39759791     iterations=     9 aa     -1.25244         1.46651        0.944849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31351327     iterations=     9 aa    -0.478834        0.359914        -2.24182    
guidesymopt> BEST orientation guidesym value     -21.24836612     for aa     -1.833203252        -1.139817129       -0.3231770962     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9433568     RMS=    0.5468491684E-02
guidesymcheck> mean and sd:         0.3994177054        0.3128390849 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4061850330        0.3120356622 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38398 E=    -120.961306435781     steps=   68 RMS= 0.73832E-02 Markov E=    -120.943356805993     t=     2330.8
guidesymopt> initial guidesym value for identity orientation=    -20.53701668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24663210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33231335     iterations=    18 aa     0.254608         1.66658        -1.87263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45051604     iterations=    13 aa     0.433567       -0.664178       -0.570260E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62194129     iterations=     8 aa      1.67415        0.529096       -0.985953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70251808     iterations=    13 aa     -1.38277        -2.72494       -0.853242E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70251808     iterations=    11 aa     0.593953E-01    0.645664E-01   -0.677605    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24663210     iterations=     9 aa      1.17873       -0.708117        -2.43706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33231335     iterations=     6 aa     0.983004E-01    -1.98044        -1.34369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70251808     iterations=    10 aa     -3.04877       -0.520393       -0.111845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50964977     iterations=     9 aa     -1.50899        -1.52732        -1.47390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73681337     iterations=    20 aa    -0.442434        0.984052       -0.963466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33231335     iterations=    11 aa     -1.46322       -0.139696         1.08340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69467100     iterations=    10 aa     -1.00612       -0.139178        -1.28257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70251808     iterations=    18 aa     -2.81857         1.39145       -0.135145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69982945     iterations=    14 aa      3.15573         1.10622        -1.61133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62194129     iterations=    11 aa      1.85686        -1.51512        -2.19172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62410127     iterations=     9 aa     -2.17755        -2.16792       -0.981093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64532182     iterations=     6 aa    -0.334841        0.852762        -1.48734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69796836     iterations=     8 aa    -0.514835        -1.33001        -1.59683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60575993     iterations=    16 aa      1.03385         1.45232         1.28264    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62194129     iterations=     7 aa     -1.23661       -0.867959       -0.569194    
guidesymopt> BEST orientation guidesym value     -21.24663210     for aa      1.178726716       -0.7081165214        -2.437060815     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9613064     RMS=    0.7383228344E-02
guidesymcheck> mean and sd:         0.4101556004        0.3156309044 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4005898350        0.3115986340 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38399 E=    -119.993265365478     steps=  126 RMS= 0.69398E-02 Markov E=    -120.961306435781     t=     2330.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38400 E=    -120.100143937768     steps=   83 RMS= 0.47573E-02 Markov E=    -120.961306435781     t=     2331.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38401 E=    -120.122252489007     steps=   84 RMS= 0.56573E-02 Markov E=    -120.961306435781     t=     2331.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38402 E=    -120.960678739778     steps=   92 RMS= 0.77401E-02 Markov E=    -120.961306435781     t=     2331.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38403 E=    -120.512124161925     steps=  137 RMS= 0.61413E-02 Markov E=    -120.960678739778     t=     2331.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38404 E=    -120.961017723413     steps=   83 RMS= 0.75564E-02 Markov E=    -120.960678739778     t=     2331.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38405 E=    -119.290726908972     steps=  219 RMS= 0.79203E-02 Markov E=    -120.961017723413     t=     2331.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38406 E=    -120.961316544903     steps=   66 RMS= 0.73640E-02 Markov E=    -120.961017723413     t=     2331.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38407 E=    -120.958783093135     steps=   66 RMS= 0.73469E-02 Markov E=    -120.961316544903     t=     2331.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38408 E=    -119.315764516837     steps=   81 RMS= 0.75482E-02 Markov E=    -120.958783093135     t=     2331.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38409 E=    -120.440521275110     steps=   91 RMS= 0.55316E-02 Markov E=    -120.958783093135     t=     2331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38410 E=    -119.893634680841     steps=  177 RMS= 0.75218E-02 Markov E=    -120.958783093135     t=     2331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38411 E=    -120.356524093659     steps=   96 RMS= 0.61196E-02 Markov E=    -120.958783093135     t=     2331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38412 E=    -119.424154171599     steps=  131 RMS= 0.60079E-02 Markov E=    -120.958783093135     t=     2331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38413 E=    -120.961538174417     steps=  106 RMS= 0.58316E-02 Markov E=    -120.958783093135     t=     2331.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38414 E=    -120.960641351817     steps=   66 RMS= 0.69698E-02 Markov E=    -120.961538174417     t=     2331.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38415 E=    -120.359416276132     steps=   64 RMS= 0.49579E-02 Markov E=    -120.960641351817     t=     2331.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38416 E=    -119.033135286319     steps=  105 RMS= 0.79589E-02 Markov E=    -120.960641351817     t=     2331.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38417 E=    -119.059870084481     steps=   94 RMS= 0.57452E-02 Markov E=    -120.960641351817     t=     2332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38418 E=    -120.961305504267     steps=   68 RMS= 0.61720E-02 Markov E=    -120.960641351817     t=     2332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38419 E=    -119.088365434316     steps=   82 RMS= 0.78715E-02 Markov E=    -120.961305504267     t=     2332.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38420 E=    -118.973353913818     steps=  146 RMS= 0.71609E-02 Markov E=    -120.961305504267     t=     2332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38421 E=    -120.294077842765     steps=  111 RMS= 0.79965E-02 Markov E=    -120.961305504267     t=     2332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38422 E=    -120.515290000274     steps=   54 RMS= 0.79032E-02 Markov E=    -120.961305504267     t=     2332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38423 E=    -120.958466669829     steps=   59 RMS= 0.60436E-02 Markov E=    -120.961305504267     t=     2332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38424 E=    -118.962084778768     steps=  112 RMS= 0.68038E-02 Markov E=    -120.958466669829     t=     2332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38425 E=    -119.813005788363     steps=  120 RMS= 0.53175E-02 Markov E=    -120.958466669829     t=     2332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38426 E=    -120.961707508977     steps=   56 RMS= 0.55308E-02 Markov E=    -120.958466669829     t=     2332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38427 E=    -120.427939311669     steps=  113 RMS= 0.77004E-02 Markov E=    -120.961707508977     t=     2332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38428 E=    -120.232064476795     steps=   73 RMS= 0.62483E-02 Markov E=    -120.961707508977     t=     2332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38429 E=    -119.562270573718     steps=   99 RMS= 0.66303E-02 Markov E=    -120.961707508977     t=     2332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38430 E=    -118.573244880888     steps=  188 RMS= 0.74911E-02 Markov E=    -120.961707508977     t=     2332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38431 E=    -118.378884070965     steps=  107 RMS= 0.59888E-02 Markov E=    -120.961707508977     t=     2332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38432 E=    -120.960933743568     steps=   64 RMS= 0.70775E-02 Markov E=    -120.961707508977     t=     2332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38433 E=    -119.195356549559     steps=  137 RMS= 0.66548E-02 Markov E=    -120.960933743568     t=     2332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38434 E=    -119.111593843612     steps=  215 RMS= 0.42274E-02 Markov E=    -120.960933743568     t=     2333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38435 E=    -120.363169867415     steps=   69 RMS= 0.62518E-02 Markov E=    -120.960933743568     t=     2333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38436 E=    -120.960645843808     steps=   60 RMS= 0.67303E-02 Markov E=    -120.960933743568     t=     2333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38437 E=    -120.110333359611     steps=   76 RMS= 0.77447E-02 Markov E=    -120.960645843808     t=     2333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38438 E=    -120.498140010401     steps=   65 RMS= 0.79217E-02 Markov E=    -120.960645843808     t=     2333.2
guidesymopt> initial guidesym value for identity orientation=    -20.56371381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56436930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34752740     iterations=     8 aa     0.864907       -0.118280E-01   -0.201529    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67418165     iterations=    14 aa     0.851556         1.33232         2.85136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44604680     iterations=    13 aa    -0.893965         2.03792        0.878147E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27710543     iterations=     9 aa    -0.588989        -1.75883         1.28161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47578410     iterations=    12 aa    -0.565859        -1.81927       -0.841242    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69688073     iterations=    12 aa     0.559262        -2.47694       -0.844534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48979370     iterations=     9 aa     0.367010        0.149790        0.108900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52452761     iterations=    10 aa     0.805494        0.115707       -0.532918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67001444     iterations=     7 aa    -0.155325        -1.07569        0.438397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44306119     iterations=     8 aa      2.07030       -0.814928       -0.893864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44604680     iterations=     9 aa      1.51061         1.93289        -1.01761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60795781     iterations=     8 aa      1.94916         1.58924         1.36894    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70571255     iterations=     6 aa      2.47996        0.559916         1.21180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48979370     iterations=     9 aa     -2.76265        0.448198E-01   -0.189425    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81115404     iterations=     9 aa    -0.576575       -0.625095        0.991099E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60795781     iterations=    11 aa     0.514263         1.28668        -2.38326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67418165     iterations=     9 aa    -0.837556         2.03310       -0.629008    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70571255     iterations=     5 aa      2.34089         1.51685         1.42279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67418165     iterations=    13 aa      1.08462        0.638305         2.09313    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26736255     iterations=    11 aa     -2.05783       -0.731021       -0.590402    
guidesymopt> BEST orientation guidesym value     -21.26736255     for aa     -2.057831722       -0.7310214051       -0.5904017648     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4981400     RMS=    0.7921690441E-02
guidesymcheck> mean and sd:         0.4188463413        0.3463926081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4080355651        0.3357838804 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38439 E=    -119.639442369018     steps=   81 RMS= 0.78258E-02 Markov E=    -120.498140010401     t=     2333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38440 E=    -119.255633718435     steps=   63 RMS= 0.70844E-02 Markov E=    -120.498140010401     t=     2333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38441 E=    -120.070115882468     steps=   79 RMS= 0.69982E-02 Markov E=    -120.498140010401     t=     2333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38442 E=    -120.499022916766     steps=   65 RMS= 0.55282E-02 Markov E=    -120.498140010401     t=     2333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38443 E=    -120.651767697706     steps=   72 RMS= 0.64444E-02 Markov E=    -120.499022916766     t=     2333.5
guidesymopt> initial guidesym value for identity orientation=    -20.56471718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58687297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93174902     iterations=    13 aa      2.43564       -0.595645       -0.996257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76349830     iterations=    17 aa    -0.704147       -0.518635         2.14022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58549749     iterations=     9 aa     0.697862        -1.20456       -0.168440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45870326     iterations=     5 aa     0.405442       -0.821488        0.222573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40222097     iterations=     9 aa    -0.357380         2.96840        0.441375    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93174902     iterations=     8 aa     0.491796        -1.01055         2.28399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59027351     iterations=     8 aa    -0.239540       -0.320121E-01     2.83117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45870326     iterations=     8 aa     -2.16620        0.977140        0.845021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66040842     iterations=    17 aa      1.58872        0.595739        0.428369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69708000     iterations=    10 aa     0.339042         1.26856        -2.15467    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93174902     iterations=    14 aa    -0.344319       -0.823866        0.733043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69708000     iterations=    10 aa    -0.893252        0.529614        0.152491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67246053     iterations=    11 aa      1.82895        0.678539E-01    -2.05929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76349830     iterations=     6 aa      1.47324        -1.98786       -0.389751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58687297     iterations=    12 aa     0.142600       -0.314460E-01    -2.31851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57755981     iterations=     9 aa     -1.12241         1.70198         1.71832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58549749     iterations=    12 aa     -1.14736        -1.38432        -2.08787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84368662     iterations=    15 aa      1.09772       -0.237693        0.630597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58687297     iterations=    15 aa    -0.879316E-01    0.123548         2.48762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76349830     iterations=    11 aa    -0.703774        0.138171        0.570845    
guidesymopt> BEST orientation guidesym value     -20.93174902     for aa      2.435640070       -0.5956452584       -0.9962574151     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6517677     RMS=    0.6444397950E-02
guidesymcheck> mean and sd:         0.4832255394        0.3613067203 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4840072096        0.3493318304 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38444 E=    -120.671766119038     steps=   68 RMS= 0.64191E-02 Markov E=    -120.651767697706     t=     2333.5
guidesymopt> initial guidesym value for identity orientation=    -20.58151337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72982414    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24571075     iterations=    14 aa     -1.96360         2.07668        -1.58641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60141341     iterations=    11 aa     -1.72177        -1.60111        0.511514    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24571075     iterations=     9 aa    -0.499371         1.13218         1.96818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06068230     iterations=     7 aa     0.662968        -1.01973         2.42563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06068230     iterations=    11 aa      1.75892         1.38645       -0.160366    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40769956     iterations=     8 aa      2.25836         1.44145        -1.32793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57004586     iterations=    16 aa      2.36122        0.213369         1.83248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40769956     iterations=    11 aa     -1.10126         1.91965        0.135301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80407523     iterations=     7 aa     -1.42154        0.847540E-01   -0.180209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80407523     iterations=    16 aa     -1.34030       -0.537877        0.546761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83598248     iterations=    12 aa     -1.08078         1.80448       -0.603259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37720315     iterations=    10 aa     -1.37173        0.985270        -2.18489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68316369     iterations=    16 aa     -2.04179       -0.343933        -1.60519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52312388     iterations=     6 aa     0.277525       -0.114251        -1.57963    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24571075     iterations=    18 aa     -2.23145       -0.307411       -0.860488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76602801     iterations=    14 aa      1.04974         1.34183         1.20001    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24571075     iterations=     9 aa      1.22897       -0.508988        -2.27670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75123333     iterations=     7 aa     -1.40519       -0.248775        -1.52525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37580625     iterations=     9 aa     0.245832E-01    -2.13652        -1.53670    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24571075     iterations=    11 aa     0.312433        -2.25724        0.933116    
guidesymopt> BEST orientation guidesym value     -21.24571075     for aa     -2.231453053       -0.3074113150       -0.8604875026     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6717661     RMS=    0.6419131847E-02
guidesymcheck> mean and sd:         0.4190933598        0.3413690724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4846046758        1.4846046758       -3.5395608536
guidesymcheck> mean and sd:         0.4147008496        0.3195873858 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38445 E=    -119.315348164796     steps=  138 RMS= 0.64360E-02 Markov E=    -120.671766119038     t=     2333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38446 E=    -119.914878375645     steps=   79 RMS= 0.77947E-02 Markov E=    -120.671766119038     t=     2333.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38447 E=    -120.080737440998     steps=  106 RMS= 0.67983E-02 Markov E=    -120.671766119038     t=     2333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38448 E=    -119.995489235885     steps=   90 RMS= 0.66889E-02 Markov E=    -120.671766119038     t=     2333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38449 E=    -120.672760543472     steps=   72 RMS= 0.67074E-02 Markov E=    -120.671766119038     t=     2333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38450 E=    -119.987375969019     steps=  128 RMS= 0.78368E-02 Markov E=    -120.672760543472     t=     2333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38451 E=    -120.673734346485     steps=   72 RMS= 0.57164E-02 Markov E=    -120.672760543472     t=     2334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38452 E=    -120.672565582234     steps=   75 RMS= 0.75605E-02 Markov E=    -120.673734346485     t=     2334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38453 E=    -120.414110358235     steps=   83 RMS= 0.63200E-02 Markov E=    -120.672565582234     t=     2334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38454 E=    -119.389782687421     steps=  176 RMS= 0.72358E-02 Markov E=    -120.672565582234     t=     2334.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38455 E=    -120.276663495269     steps=   90 RMS= 0.73889E-02 Markov E=    -120.672565582234     t=     2334.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38456 E=    -120.672885369335     steps=   46 RMS= 0.75006E-02 Markov E=    -120.672565582234     t=     2334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38457 E=    -119.292888942314     steps=  161 RMS= 0.41804E-02 Markov E=    -120.672885369335     t=     2334.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38458 E=    -119.697425814743     steps=  115 RMS= 0.79889E-02 Markov E=    -120.672885369335     t=     2334.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38459 E=    -119.730359719975     steps=   57 RMS= 0.70937E-02 Markov E=    -120.672885369335     t=     2334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38460 E=    -120.672828034304     steps=   50 RMS= 0.79038E-02 Markov E=    -120.672885369335     t=     2334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38461 E=    -119.195966266854     steps=  125 RMS= 0.72660E-02 Markov E=    -120.672828034304     t=     2334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38462 E=    -120.154513919948     steps=   64 RMS= 0.79547E-02 Markov E=    -120.672828034304     t=     2334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38463 E=    -119.550572025411     steps=  107 RMS= 0.65820E-02 Markov E=    -120.672828034304     t=     2334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38464 E=    -120.673854022917     steps=   67 RMS= 0.50014E-02 Markov E=    -120.672828034304     t=     2334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38465 E=    -119.332215560403     steps=  115 RMS= 0.69965E-02 Markov E=    -120.673854022917     t=     2334.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38466 E=    -119.682904560826     steps=   88 RMS= 0.72008E-02 Markov E=    -120.673854022917     t=     2334.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38467 E=    -119.870762232233     steps=  107 RMS= 0.69672E-02 Markov E=    -120.673854022917     t=     2334.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38468 E=    -120.673109175157     steps=   88 RMS= 0.74789E-02 Markov E=    -120.673854022917     t=     2334.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38469 E=    -120.363767290412     steps=   83 RMS= 0.77141E-02 Markov E=    -120.673109175157     t=     2335.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38470 E=    -119.967144980472     steps=  122 RMS= 0.62515E-02 Markov E=    -120.673109175157     t=     2335.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38471 E=    -120.263419780398     steps=   80 RMS= 0.75771E-02 Markov E=    -120.673109175157     t=     2335.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38472 E=    -120.503578930831     steps=  110 RMS= 0.68629E-02 Markov E=    -120.673109175157     t=     2335.2
guidesymopt> initial guidesym value for identity orientation=    -20.59804118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69423161    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80853678     iterations=     8 aa      2.55541       -0.706643         1.42997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67464761     iterations=     7 aa    -0.159765        0.307589E-01     2.16791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66720177     iterations=    11 aa     0.212046         1.03078         2.15344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76376413     iterations=     9 aa     0.122279        -1.31164       -0.892344    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85239161     iterations=    21 aa     0.870838         1.48830         1.39431    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98668645     iterations=    15 aa      2.43511       -0.578914       -0.973539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85239161     iterations=     9 aa      1.39097       -0.890024        -1.10983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85239161     iterations=    17 aa    -0.865796        -1.58095         1.40013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69423161     iterations=    12 aa     -2.80730        -1.04646       -0.712497E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60152605     iterations=    12 aa     -2.11697        0.391951        -2.47211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62504260     iterations=    10 aa    -0.579842        0.163065         1.93038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85239161     iterations=    11 aa      1.28958        0.931406        0.765084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85239161     iterations=    10 aa     -1.49928       -0.598299        0.370881    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98668645     iterations=     8 aa      1.85080        -2.25166        -1.34168    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34661273     iterations=     9 aa     0.906304        -2.23963         1.21803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60772750     iterations=    11 aa     -1.37760       -0.782284        -1.76133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98668645     iterations=    12 aa    -0.584605       -0.638568        0.115086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52455055     iterations=     8 aa     0.164914       -0.510535        -1.43631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06690365     iterations=    13 aa      2.00503         1.98588        -1.65225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98668645     iterations=     7 aa    -0.841184       -0.294402       -0.806969    
guidesymopt> BEST orientation guidesym value     -21.34661273     for aa     0.9063042570        -2.239634631         1.218031198     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5035789     RMS=    0.6862850912E-02
guidesymcheck> mean and sd:         0.4167391387        0.3089719982 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4153967781        0.2987121325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38473 E=    -117.645918945184     steps=  117 RMS= 0.74770E-02 Markov E=    -120.503578930831     t=     2335.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38474 E=    -120.013805543067     steps=   77 RMS= 0.71838E-02 Markov E=    -120.503578930831     t=     2335.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38475 E=    -119.629689373333     steps=   82 RMS= 0.78906E-02 Markov E=    -120.503578930831     t=     2335.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38476 E=    -120.502407644462     steps=   55 RMS= 0.76796E-02 Markov E=    -120.503578930831     t=     2335.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38477 E=    -119.819132333494     steps=   89 RMS= 0.56691E-02 Markov E=    -120.502407644462     t=     2335.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38478 E=    -120.250618434196     steps=  107 RMS= 0.79377E-02 Markov E=    -120.502407644462     t=     2335.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38479 E=    -120.502477191182     steps=   66 RMS= 0.77876E-02 Markov E=    -120.502407644462     t=     2335.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38480 E=    -118.831006632529     steps=   88 RMS= 0.78980E-02 Markov E=    -120.502477191182     t=     2335.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38481 E=    -119.494865759367     steps=   58 RMS= 0.61325E-02 Markov E=    -120.502477191182     t=     2335.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38482 E=    -119.566829787107     steps=   88 RMS= 0.77191E-02 Markov E=    -120.502477191182     t=     2335.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38483 E=    -120.211723308773     steps=  164 RMS= 0.78543E-02 Markov E=    -120.502477191182     t=     2335.8
guidesymopt> initial guidesym value for identity orientation=    -20.48058484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52554660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48938445     iterations=    19 aa     0.795558       -0.294369        -1.44494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55411184     iterations=     9 aa    -0.351992         2.06700         1.37955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45072169     iterations=    14 aa     -1.89603         1.60439         1.38565    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66560709     iterations=    12 aa     -1.23911       -0.540235       -0.907631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32138665     iterations=    12 aa    -0.695189         2.67258        0.319390    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70686882     iterations=    12 aa     0.201852       -0.223780E-01    -1.86185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66560709     iterations=    18 aa      1.52792         1.07885       -0.458477    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77625909     iterations=    12 aa    -0.595032        -2.46745        -1.16943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52554660     iterations=    12 aa     0.568805         2.28572         1.10092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58750124     iterations=     9 aa    -0.614966        -1.09719        -2.39241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70686882     iterations=     8 aa     -1.99536         2.44232       -0.273874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37986919     iterations=     9 aa    -0.493813        0.904436         1.12154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58750124     iterations=    10 aa     0.537805       -0.782557       -0.390243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37986919     iterations=    10 aa     0.984652        0.541853        -1.73835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37151931     iterations=     8 aa    -0.166275       -0.244953         1.14458    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77625909     iterations=    20 aa    -0.361946        0.903168        -1.02878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14491088     iterations=     7 aa     0.686946        -1.38007        0.233083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65130890     iterations=    16 aa    -0.128573        -2.12327        -1.08573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49164129     iterations=     6 aa     0.180042E-02   -0.744190         1.02923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63799629     iterations=    14 aa     0.783008        0.618396       -0.230500    
guidesymopt> BEST orientation guidesym value     -20.77625909     for aa    -0.3619463876        0.9031684391        -1.028781055     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2117233     RMS=    0.7854260401E-02
guidesymcheck> mean and sd:         0.4577647259        0.3278141863 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6674590149        1.6674590149       -3.2237103747
guidesymcheck> mean and sd:         0.4820088129        0.3338522899 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38484 E=    -120.359192723403     steps=   96 RMS= 0.74762E-02 Markov E=    -120.211723308773     t=     2335.9
guidesymopt> initial guidesym value for identity orientation=    -19.96726309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16946736    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30606419     iterations=    16 aa     -1.48070       -0.546687        0.299178    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58160904     iterations=    12 aa     0.940596         1.26616        -2.78247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27256271     iterations=    19 aa      2.46845        -1.14670        -1.26374    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19127252     iterations=     8 aa      1.41244        -1.27608         1.10544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19127252     iterations=    10 aa     -1.16063        0.981905         1.33525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19127252     iterations=    11 aa      2.53044        0.552270         2.11316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43343623     iterations=     5 aa     0.968569         2.34502        -1.11753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03845398     iterations=    14 aa    -0.888719         1.28265        0.525560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28163712     iterations=    12 aa      1.28070         1.09050         1.98545    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58160904     iterations=    15 aa     -1.04675       -0.846406         2.28038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10445278     iterations=     7 aa     -1.65192        -2.01461       -0.240555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48694485     iterations=     8 aa      2.40133       -0.441887        0.238668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06821106     iterations=     7 aa      1.48206        0.781598         2.27321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23802109     iterations=    11 aa      1.80426         1.22741       -0.690200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03488688     iterations=    14 aa    -0.142019        0.942601        0.512333    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58160904     iterations=    17 aa     0.959637E-01     1.22158        -1.86836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23379633     iterations=    15 aa     -1.70233         1.61689         1.73800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19127252     iterations=    15 aa     -1.76502        0.329990         2.11025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91926029     iterations=     8 aa    -0.509217        -2.06820        -1.70163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38838162     iterations=     9 aa     0.223342        0.840784        0.739732    
guidesymopt> BEST orientation guidesym value     -20.58160904     for aa     0.9405963456         1.266164882        -2.782469362     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3591927     RMS=    0.7476206019E-02
guidesymcheck> mean and sd:         0.5043387938        0.3894325683 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5123594238        0.3956804809 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38485 E=    -120.360112602140     steps=   88 RMS= 0.51641E-02 Markov E=    -120.359192723403     t=     2336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38486 E=    -119.327698961300     steps=  119 RMS= 0.73025E-02 Markov E=    -120.360112602140     t=     2336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38487 E=    -120.029994617203     steps=  105 RMS= 0.55575E-02 Markov E=    -120.360112602140     t=     2336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38488 E=    -119.358251739957     steps=  103 RMS= 0.70360E-02 Markov E=    -120.360112602140     t=     2336.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38489 E=    -120.384834565942     steps=  105 RMS= 0.67849E-02 Markov E=    -120.360112602140     t=     2336.2
guidesymopt> initial guidesym value for identity orientation=    -19.88507169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30373409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24610641     iterations=    14 aa     0.450794E-01    0.961603         1.48264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97164411     iterations=    20 aa     0.489590         1.60614        0.503907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77334077     iterations=     8 aa     -1.26634        -1.69674        -1.81538    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50026803     iterations=    16 aa    -0.634422       -0.439539         2.13923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36489745     iterations=    10 aa      1.26821       -0.442338        0.107018    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13571746     iterations=    14 aa    -0.727924E-01    -1.35576        -1.28105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44836445     iterations=    18 aa    -0.333797        -1.41050        -2.18236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29699199     iterations=    24 aa     0.102526       -0.994768         1.56314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97164411     iterations=    13 aa     -1.45022         1.56865         1.92672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06175830     iterations=     8 aa      2.65664        0.927881       -0.306222E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24610641     iterations=    19 aa     0.457196        0.753738        0.557902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16345725     iterations=     7 aa     0.862182         1.50619         1.43653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97164411     iterations=    17 aa     -1.31593       -0.767366       -0.667229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21339627     iterations=    14 aa     -1.14542         1.97101         1.02065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97097199     iterations=    10 aa     -1.37928        0.110043        0.885741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26269816     iterations=    12 aa    -0.422214        -1.12478        -2.62496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36489745     iterations=    12 aa      1.05445         1.38925         2.12765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16345725     iterations=    25 aa     -1.01335        -1.44412         1.26881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24610641     iterations=    10 aa     0.645780        -2.46445         1.05384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05929533     iterations=     8 aa     0.128098        0.341374E-02    -1.66164    
guidesymopt> BEST orientation guidesym value     -20.50026803     for aa    -0.6344220450       -0.4395391768         2.139227585     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3848346     RMS=    0.6784932236E-02
guidesymcheck> mean and sd:         0.4629389884        0.3570712283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5952725272        1.5952725272       -2.8828413463
guidesymcheck> mean and sd:         0.4766044512        0.3830609043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38490 E=    -120.396144372461     steps=   64 RMS= 0.73030E-02 Markov E=    -120.384834565942     t=     2336.3
guidesymopt> initial guidesym value for identity orientation=    -19.94756580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21135278    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35699415     iterations=    15 aa      1.13716         2.28860        -1.14796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17433465     iterations=    10 aa     0.688721E-01    0.584176        0.456577    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41096558     iterations=    15 aa    -0.920150       -0.176227         1.59755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16069154     iterations=     5 aa    -0.776150        0.808016         1.73418    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47619073     iterations=     9 aa    -0.387027        0.516620       -0.771419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28868968     iterations=     9 aa     -1.07824        0.105779E-01    -1.86847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16438818     iterations=    11 aa      1.00639        0.496011        -1.05058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20424096     iterations=    28 aa     -2.34171        0.995219        -1.10529    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47619073     iterations=     8 aa    -0.673004       -0.217221         1.62013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16069154     iterations=     8 aa     0.314718        0.919961       -0.261926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03446382     iterations=    16 aa     0.854917         2.50469       -0.147278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28069679     iterations=     4 aa     0.336193        -1.78881        0.785815E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27188257     iterations=    17 aa     0.564609        0.683498       -0.276718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20424096     iterations=    14 aa     -2.39407        0.564422       -0.968551    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21135278     iterations=     9 aa     0.897072        -1.73951       -0.436955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19884651     iterations=    10 aa    -0.256690       -0.194435        0.395415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11132077     iterations=    10 aa     -2.01841        -1.71713        0.633400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16069154     iterations=    10 aa      1.33573       -0.173382E-01    -2.49877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22503243     iterations=    20 aa      2.51244       -0.916032        -1.52918    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47619073     iterations=    13 aa    -0.385962        0.517657       -0.775826    
guidesymopt> BEST orientation guidesym value     -20.47619073     for aa    -0.3870273877        0.5166195269       -0.7714188825     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3961444     RMS=    0.7303014776E-02
guidesymcheck> mean and sd:         0.4933239573        0.4004698284 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.7405451849        1.7405451849       -3.1707478523
guidesymcheck> mean and sd:         0.4823091545        0.3780976802 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38491 E=    -120.023045486616     steps=   83 RMS= 0.79139E-02 Markov E=    -120.396144372461     t=     2336.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38492 E=    -120.415027626071     steps=  140 RMS= 0.62861E-02 Markov E=    -120.396144372461     t=     2336.5
guidesymopt> initial guidesym value for identity orientation=    -19.91304229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38255241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18334886     iterations=    12 aa     -2.09153       -0.969467       -0.103427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34738730     iterations=    17 aa     0.901223         2.05087        0.147399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04769599     iterations=    13 aa      2.83788        -1.13572       -0.839183    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47104211     iterations=    17 aa      1.10729        0.761990         2.06270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10538121     iterations=     8 aa     0.546687         2.20196         1.69510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97746045     iterations=    13 aa     0.288940        0.302097         2.75613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22938884     iterations=     5 aa      1.30182        0.780555         1.56451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16792410     iterations=     8 aa     -2.11034        -1.79853        0.160252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16792410     iterations=    22 aa     -2.64957         1.03180       -0.383970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06940220     iterations=    12 aa     0.381441        -2.17361         1.76990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10538121     iterations=    17 aa     -1.20334       -0.630521        0.798513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18334886     iterations=    10 aa    -0.372352         1.08490         2.52014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34837238     iterations=    15 aa    -0.888250        -2.13953        -1.46434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01184636     iterations=    10 aa     0.537756        0.447791         1.69806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26857136     iterations=     9 aa    -0.385221        -1.35151        -1.62375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01176185     iterations=    17 aa    -0.238159        -2.44810        -1.48511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22938884     iterations=    15 aa     -1.45369        -1.66256         1.64713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05450010     iterations=    10 aa      1.90602       -0.883815        -1.95488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38177354     iterations=    13 aa     0.454557       -0.950043         2.15564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23289091     iterations=    12 aa     -2.32324         1.18067         1.51277    
guidesymopt> BEST orientation guidesym value     -20.47104211     for aa      1.107287027        0.7619902149         2.062697150     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4150276     RMS=    0.6286100358E-02
guidesymcheck> mean and sd:         0.5202886098        0.3466069221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6273864295        1.6273864295       -3.5299783761
guidesymcheck> mean and sd:         0.4825245928        0.3197376293 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.4711665509        1.6835568790       -3.6651901561
      57        1.6137520558        1.6845711393       -3.1431859795
guidesymcheck> suggest replacing atom       57 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38493 E=     -119.5418868109 steps=   64 RMS= 0.78506E-02                               t=     2336.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38494 E=     -120.0887939498 steps=   78 RMS= 0.58544E-02                               t=     2336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38495 E=    -119.705701629625     steps=   92 RMS= 0.77614E-02 Markov E=    -120.415027626071     t=     2336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38496 E=    -119.926394542231     steps=   83 RMS= 0.71468E-02 Markov E=    -120.415027626071     t=     2336.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38497 E=    -119.324361139128     steps=   97 RMS= 0.72113E-02 Markov E=    -120.415027626071     t=     2336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38498 E=    -119.365751503640     steps=   74 RMS= 0.78247E-02 Markov E=    -120.415027626071     t=     2336.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38499 E=    -119.824432444978     steps=   86 RMS= 0.65527E-02 Markov E=    -120.415027626071     t=     2336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38500 E=    -120.106687829944     steps=   89 RMS= 0.76949E-02 Markov E=    -120.415027626071     t=     2336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38501 E=    -120.378803381151     steps=   67 RMS= 0.66336E-02 Markov E=    -120.415027626071     t=     2336.9
guidesymopt> initial guidesym value for identity orientation=    -20.14216814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65283040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28309139     iterations=    11 aa     -2.62571        0.300276       -0.498176    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65283040     iterations=    12 aa     -2.03233       -0.815396       -0.493178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19052852     iterations=    11 aa     -2.45424       -0.846327        0.114029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02992535     iterations=    12 aa     0.285099       -0.378886        0.706499    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65283040     iterations=    18 aa      1.15282       -0.299333        -1.92048    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14631799     iterations=    11 aa     0.453838       -0.227616        0.500059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25510003     iterations=    10 aa     0.437121E-01    0.792065E-01     1.13885    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65283040     iterations=    10 aa    -0.913428        -1.97084        0.378201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25510003     iterations=    17 aa     0.567363E-01    0.667935E-01    0.739354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55447924     iterations=     7 aa     -1.60212        -1.46170        0.187026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10059232     iterations=    10 aa     0.779835       -0.199917        -2.50347    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28730872     iterations=    10 aa     -2.77204        0.428795       -0.364801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14393022     iterations=    15 aa    -0.472386        -2.03328        0.510457E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19835769     iterations=     7 aa     0.811721         1.15712        0.846343E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14393022     iterations=    12 aa     0.868166        -2.01507        0.800445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54907301     iterations=     8 aa    -0.882797         1.91926       -0.632919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26847413     iterations=    11 aa    -0.181024E-01    -1.78336        0.102911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26847413     iterations=     9 aa    -0.578833         1.28629        0.843699    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65283040     iterations=    37 aa     -1.94332       -0.976543       -0.397975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25510003     iterations=    11 aa     -1.77728         2.57596       -0.133342    
guidesymopt> BEST orientation guidesym value     -20.65283040     for aa     -1.943320591       -0.9765433662       -0.3979754677     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3788034     RMS=    0.6633619337E-02
guidesymcheck> mean and sd:         0.5060326807        0.3429207890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5669175482        1.5669175482       -3.1772143374
guidesymcheck> mean and sd:         0.4945874176        0.3069745980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38502 E=    -120.416200290071     steps=  121 RMS= 0.67552E-02 Markov E=    -120.378803381151     t=     2337.0
guidesymopt> initial guidesym value for identity orientation=    -20.22807498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40587267    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67282329     iterations=     9 aa      1.33464         1.84986        0.128467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26749942     iterations=     7 aa     -1.31037         1.38233       -0.718515    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82907088     iterations=     8 aa     -2.05511        0.723830        0.247195    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82907088     iterations=    16 aa     -1.27476         1.79862       -0.453655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40691036     iterations=     7 aa    -0.109776        0.497916         2.51875    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82907088     iterations=    12 aa     -1.06035         1.96193       -0.586856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40691036     iterations=    11 aa      1.04366        -2.84167        0.579823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34579216     iterations=     6 aa     0.974977        -2.02542        0.471532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67282329     iterations=    16 aa      1.11537       -0.842091         3.01662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40691036     iterations=    17 aa     0.437557         3.30060       -0.517760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21581864     iterations=     8 aa    -0.603153        -1.32757       -0.854532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38357309     iterations=     9 aa     0.214793         1.03104        -2.48316    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82907088     iterations=    16 aa     0.826198       -0.514486       -0.405750E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67282329     iterations=    13 aa     0.120312         2.38281        0.705963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21581864     iterations=    15 aa     -1.87166        0.777472         1.51460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47908961     iterations=    16 aa      1.91863       -0.592214        0.573711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29787411     iterations=     7 aa     0.296581       -0.344052       -0.133698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52893873     iterations=    14 aa      1.51502         1.75952        -1.63399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59829258     iterations=    10 aa     -2.31222        0.764861        -1.18851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21653978     iterations=     9 aa     0.958106       -0.242405       -0.643132    
guidesymopt> BEST orientation guidesym value     -20.82907088     for aa     -2.055113104        0.7238295108        0.2471954021     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4162003     RMS=    0.6755247291E-02
guidesymcheck> mean and sd:         0.4910069729        0.3805234856 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758177267        0.3475324208 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38503 E=    -119.931705281870     steps=  142 RMS= 0.57522E-02 Markov E=    -120.416200290071     t=     2337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38504 E=    -117.869047897432     steps=  178 RMS= 0.72130E-02 Markov E=    -120.416200290071     t=     2337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38505 E=    -120.092565762223     steps=  136 RMS= 0.72345E-02 Markov E=    -120.416200290071     t=     2337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38506 E=    -120.504258454065     steps=   71 RMS= 0.54546E-02 Markov E=    -120.416200290071     t=     2337.4
guidesymopt> initial guidesym value for identity orientation=    -20.33851066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35275768    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81715927     iterations=    11 aa    -0.693780       -0.507111       -0.335203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44038426     iterations=     9 aa      2.11647         1.60082        -1.34917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99001360     iterations=    10 aa     0.391115        -2.20701       -0.634123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36631688     iterations=    12 aa    -0.595732       -0.212674E-01     1.21505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19868652     iterations=     7 aa     0.768868         1.08236         2.12487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32573071     iterations=    10 aa    -0.837573        -1.59598       -0.428175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21151477     iterations=    11 aa    -0.556318        -1.46876         1.12462    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05534618     iterations=    12 aa      1.02151        0.487329         1.80226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81715927     iterations=    20 aa    -0.716301       -0.478888       -0.413717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40678074     iterations=    11 aa     -1.84613       -0.898554        -2.62068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93186801     iterations=    21 aa      2.78711        -1.26010         1.59405    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05534618     iterations=    10 aa     -1.53288         1.56181       -0.283538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71997972     iterations=    12 aa     0.272713         1.05902        0.514393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81715927     iterations=    10 aa    -0.521598       -0.679419        0.199281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93186801     iterations=    10 aa      1.15675       -0.185020        -1.77128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99001360     iterations=     8 aa     0.510161         1.10322        -2.11852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81715927     iterations=    13 aa     0.200553       -0.974061         1.79310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39681251     iterations=    12 aa    -0.239157        0.513750        0.182852    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45026067     iterations=    13 aa     -1.34391       -0.634895        0.871642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36631688     iterations=     9 aa      2.65038        0.729598E-01    0.439955    
guidesymopt> BEST orientation guidesym value     -21.05534618     for aa     -1.532883937         1.561805592       -0.2835382704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5042585     RMS=    0.5454643753E-02
guidesymcheck> mean and sd:         0.4673707420        0.3971881191 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4431843258        0.3633174221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7294932425        3.2772995715       -3.3985466428
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38507 E=    -120.503712433695     steps=   67 RMS= 0.68022E-02 Markov E=    -120.504258454065     t=     2337.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38508 E=    -120.089757459520     steps=   96 RMS= 0.64267E-02 Markov E=    -120.503712433695     t=     2337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38509 E=    -119.618454013129     steps=  105 RMS= 0.79004E-02 Markov E=    -120.503712433695     t=     2337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38510 E=    -120.504028072588     steps=  129 RMS= 0.66898E-02 Markov E=    -120.503712433695     t=     2337.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38511 E=    -119.660298060813     steps=   75 RMS= 0.75467E-02 Markov E=    -120.504028072588     t=     2337.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38512 E=    -120.503954613878     steps=  107 RMS= 0.65363E-02 Markov E=    -120.504028072588     t=     2337.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38513 E=    -119.367143994939     steps=   88 RMS= 0.79442E-02 Markov E=    -120.503954613878     t=     2337.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38514 E=    -119.830070322302     steps=  137 RMS= 0.67420E-02 Markov E=    -120.503954613878     t=     2337.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38515 E=    -120.453424570292     steps=  114 RMS= 0.76069E-02 Markov E=    -120.503954613878     t=     2338.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38516 E=    -120.356642863626     steps=  101 RMS= 0.70552E-02 Markov E=    -120.503954613878     t=     2338.0
guidesymopt> initial guidesym value for identity orientation=    -20.08247027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04122413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66630328     iterations=    14 aa     0.630760        0.865763        0.163639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11695039     iterations=    14 aa      1.55256        0.323519        -2.54223    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40803240     iterations=    10 aa     0.275540        -2.37983        -1.92996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49652078     iterations=     9 aa      1.04618        -2.05138         1.71886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07510313     iterations=     8 aa      1.86380        0.698365        -2.14455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65125573     iterations=     7 aa     0.107135       -0.986851         1.31482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16285996     iterations=    11 aa      2.21786         1.00746        0.426753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27327841     iterations=    14 aa     0.217661       -0.168211        -2.94825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80344468     iterations=    14 aa    -0.635692        0.728856       -0.161353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35496172     iterations=     9 aa      2.06834         1.47696        -1.20408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29494032     iterations=    11 aa    -0.433643         2.41626        -2.21488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14926970     iterations=     8 aa     0.275458E-01   -0.494331        0.933523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80344468     iterations=     8 aa      2.21194       -0.421817        0.644701    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04122413     iterations=     9 aa     -1.37243         1.70332       -0.367571    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04122413     iterations=    13 aa      1.01015       -0.887633E-01    0.886299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80344468     iterations=    12 aa      2.10232       -0.711648        0.495305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16285996     iterations=    11 aa    -0.750277       -0.260903E-01    0.132443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27327841     iterations=     9 aa     -2.29568        -1.86514       -0.383278E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12742853     iterations=     8 aa     -1.62836         1.49418         1.39014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66630328     iterations=    17 aa    -0.565065        -2.04191        0.546385    
guidesymopt> BEST orientation guidesym value     -21.04122413     for aa      1.010153870       -0.8876333627E-01    0.8862992337     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3566429     RMS=    0.7055193499E-02
guidesymcheck> mean and sd:         0.4474171067        0.3309554784 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4152007196        0.2862430605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38517 E=    -119.915754148074     steps=   95 RMS= 0.63498E-02 Markov E=    -120.356642863626     t=     2338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38518 E=    -119.267106903592     steps=   93 RMS= 0.76328E-02 Markov E=    -120.356642863626     t=     2338.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38519 E=    -120.222636077128     steps=   59 RMS= 0.75164E-02 Markov E=    -120.356642863626     t=     2338.2
guidesymopt> initial guidesym value for identity orientation=    -20.42714760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30955851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.15261830     iterations=    16 aa     0.586480        -2.18239       -0.682719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15261830     iterations=    22 aa    -0.391537        0.922676       -0.870167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99640929     iterations=     7 aa     -1.95429         1.86639         1.29694    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30955851     iterations=    15 aa    -0.385801        -1.21791        -2.37330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67480734     iterations=     8 aa     -2.46503        -1.63685       -0.811741E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89593525     iterations=    13 aa     0.905648        0.590373       -0.432198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58737873     iterations=     8 aa     0.397992         2.71151       -0.342765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89593525     iterations=    14 aa     0.850473        -2.21742         1.26900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75187439     iterations=    11 aa      1.13368         1.60129        0.438873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52596826     iterations=    15 aa     0.934046E-01    0.777328        0.915957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68424227     iterations=     9 aa      1.24173         1.37513         1.09634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68424227     iterations=     9 aa     -1.32148       -0.586666        0.557230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15261830     iterations=     8 aa      2.07527       -0.737399        0.401557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52596826     iterations=    13 aa     -2.39808       -0.670124       -0.632972    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30955851     iterations=    13 aa    -0.106373        -1.16454        -2.00222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68963951     iterations=     9 aa    -0.211005       -0.283142        -2.60382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42055971     iterations=     7 aa     0.693935        0.813980        -1.18415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47482282     iterations=    10 aa      2.31183       -0.492604         1.33626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39824729     iterations=     7 aa    -0.394160         1.57666        0.536345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75187439     iterations=    11 aa      1.31164        -2.36383        -1.84668    
guidesymopt> BEST orientation guidesym value     -21.30955851     for aa    -0.3858010946        -1.217908641        -2.373303802     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2226361     RMS=    0.7516428425E-02
guidesymcheck> mean and sd:         0.4277555952        0.3321846749 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4100217222        0.3237007952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6231322251        2.4249044031       -2.8587582296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38520 E=    -119.113144625764     steps=  142 RMS= 0.70369E-02 Markov E=    -120.222636077128     t=     2338.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38521 E=    -120.200125295908     steps=   60 RMS= 0.71499E-02 Markov E=    -120.222636077128     t=     2338.3
guidesymopt> initial guidesym value for identity orientation=    -20.32301053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56053250    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61808215     iterations=    15 aa    -0.101328         1.80611       -0.757773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08091184     iterations=    15 aa     -2.13818        -1.14787         1.11691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56053250     iterations=    14 aa    -0.474307         1.93145       -0.405453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36142555     iterations=    13 aa     0.807686E-01    0.725264         2.57801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36142555     iterations=     8 aa    -0.962997        -2.64444        0.687020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89561339     iterations=    19 aa     0.355415         2.26484        0.527442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85435724     iterations=    11 aa     0.872611        0.640203       -0.332086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31483243     iterations=     6 aa     0.480284         2.51988         1.35351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56937258     iterations=     8 aa     -1.39966        0.540230       -0.737718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61808215     iterations=    11 aa    -0.862281        -1.43812        -1.79978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37160650     iterations=     9 aa     -1.10678        -1.88999       -0.551212    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08091184     iterations=    18 aa     -2.02998        0.779608        0.219256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60914568     iterations=    10 aa      1.18738        0.852524         1.67499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30498969     iterations=     9 aa     0.202446         1.61754       -0.428404E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47896158     iterations=     9 aa     0.909162         2.12743       -0.564706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53363817     iterations=    14 aa      1.98904       -0.944858        -1.34447    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08091184     iterations=    39 aa     -2.03968        -1.43310         1.21759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51624611     iterations=    16 aa     0.318637       -0.719335E-01    -2.57214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50737393     iterations=    12 aa     0.937090        -1.03407         1.72488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39592855     iterations=    11 aa     0.207041        -2.24777        -1.29188    
guidesymopt> BEST orientation guidesym value     -21.08091184     for aa     -2.029982219        0.7796081935        0.2192563963     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2001253     RMS=    0.7149921460E-02
guidesymcheck> mean and sd:         0.4252948380        0.3116458811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5910443187        1.5910443187       -3.1737364813
guidesymcheck> mean and sd:         0.4487898823        0.3395230202 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38522 E=    -119.775784595079     steps=  137 RMS= 0.62549E-02 Markov E=    -120.200125295908     t=     2338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38523 E=    -120.112160474675     steps=   73 RMS= 0.61646E-02 Markov E=    -120.200125295908     t=     2338.5
guidesymopt> initial guidesym value for identity orientation=    -20.44477971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02383560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89986103     iterations=     9 aa      1.87293         1.08708       -0.165597    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58441164     iterations=    15 aa    -0.643168        -1.06062       -0.495735    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41173957     iterations=    13 aa     -1.21072        -2.38918       -0.605074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50432727     iterations=     9 aa    -0.173200        -2.36249        0.267909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48114101     iterations=    10 aa     -2.39899        0.909633       -0.583693E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50432727     iterations=    11 aa    -0.651109        0.706952         2.04998    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89986103     iterations=    14 aa     -1.97552         2.05870         1.51629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46170227     iterations=    10 aa    -0.560534        -1.34554        0.239716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58447840     iterations=     8 aa    -0.231076       -0.288095        0.603303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49935452     iterations=    15 aa    -0.816603E-01     1.87403         2.08402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59006957     iterations=     8 aa    -0.992181E-01    -1.59729       -0.268969    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06012235     iterations=     8 aa    -0.225732        -1.14337        -2.16137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47943736     iterations=     6 aa      1.71808         1.13708         2.32728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41929645     iterations=     8 aa     -1.32016       -0.240133        0.926984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58441164     iterations=    10 aa     0.233835        -1.24076        0.775708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56930198     iterations=     8 aa     -1.44191         1.14387         1.42591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02312004     iterations=    14 aa     -1.43664         2.19559         1.20285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55879163     iterations=     8 aa    -0.694413E-02    0.292610        0.318307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96998295     iterations=     7 aa      1.31713       -0.179513E-03     2.46100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02312004     iterations=    13 aa      1.67970         1.50007       -0.160436    
guidesymopt> BEST orientation guidesym value     -21.06012235     for aa    -0.2257316847        -1.143374480        -2.161365182     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1121605     RMS=    0.6164562400E-02
guidesymcheck> mean and sd:         0.4481109008        0.3257714275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4755100680        1.4755100680       -3.2448029716
guidesymcheck> mean and sd:         0.4473149317        0.3188198415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5194334875        2.9949435555       -3.2448029716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38524 E=    -119.870089722695     steps=   70 RMS= 0.67702E-02 Markov E=    -120.112160474675     t=     2338.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38525 E=    -120.080275543652     steps=   67 RMS= 0.57515E-02 Markov E=    -120.112160474675     t=     2338.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38526 E=    -120.131554481875     steps=  140 RMS= 0.61711E-02 Markov E=    -120.112160474675     t=     2338.7
guidesymopt> initial guidesym value for identity orientation=    -20.42868034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93100323    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93100323     iterations=     8 aa     -1.09314        -1.78662        0.214204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58065970     iterations=    10 aa     -1.25528       -0.847369        0.897939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33142718     iterations=     9 aa      2.58294        0.785173        0.578692    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93100323     iterations=    19 aa      1.24281       -0.598615        -2.27979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74010237     iterations=    10 aa    -0.144464         2.37494         1.04383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58065970     iterations=    14 aa     -1.31483        0.756325       -0.913289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41726333     iterations=    19 aa      1.93637        0.393861        -2.03294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23430227     iterations=    15 aa      1.55767         1.19761       -0.794103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64943234     iterations=    13 aa     -1.92502         1.35164        0.694441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46530348     iterations=    16 aa      1.14310         2.55552        0.219935    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93100323     iterations=    16 aa     -1.57147        -1.37930       -0.151394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88168406     iterations=    14 aa     0.399376        -2.28855       -0.762356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26669762     iterations=     6 aa     0.372578        -1.46038        -1.67636    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93100323     iterations=     7 aa     0.623508        0.851844        0.169988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67940928     iterations=    15 aa    -0.858937        -2.23167        0.681868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67940928     iterations=    11 aa     -1.99017         1.73444        -1.13400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46530348     iterations=     7 aa    -0.420184        0.162667        -2.13882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78129346     iterations=    14 aa    -0.569232       -0.731285        0.347233E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93100323     iterations=     9 aa    -0.200631        -2.17165        0.751520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53964962     iterations=    10 aa     0.176411        0.182042        -1.05034    
guidesymopt> BEST orientation guidesym value     -20.93100323     for aa     -1.093141168        -1.786620207        0.2142040301     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1315545     RMS=    0.6171130223E-02
guidesymcheck> mean and sd:         0.4794227985        0.3987355358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0356661650        2.0356661650       -3.7226614685
guidesymcheck> mean and sd:         0.4779770059        0.3953927156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9783502991        4.0140164641       -3.7226614685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38527 E=    -119.950268024006     steps=  111 RMS= 0.70168E-02 Markov E=    -120.131554481875     t=     2338.8
guidesymopt> initial guidesym value for identity orientation=    -20.42987842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18669604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83570213     iterations=    14 aa      1.01502        -2.00630       -0.419193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90404432     iterations=    10 aa     -1.98597        -2.04053         1.50161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55609658     iterations=     9 aa      2.12374        0.407668        -1.80802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19768575     iterations=    12 aa     0.717428        -1.20408        -1.28689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83570213     iterations=    14 aa    -0.842517        0.408940        0.496415    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54515425     iterations=     7 aa     0.913754E-01    0.604849E-01     2.85113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31118397     iterations=     9 aa    -0.506782        0.738263        0.750714    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18669604     iterations=    20 aa     0.487290        0.951599        0.512257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39801547     iterations=     9 aa      2.67106        0.928694        0.450417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71931402     iterations=    12 aa    -0.647161         1.59287        -1.68313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81462795     iterations=    14 aa      1.95442         1.03592       -0.202586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62143204     iterations=    10 aa      1.20396        0.101427         2.52706    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18669604     iterations=    14 aa      1.20497       -0.159051        -1.68975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55609658     iterations=    10 aa      1.06080         1.44612       -0.839948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81634962     iterations=     8 aa      2.41193        0.569925E-01   -0.888939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81462795     iterations=    11 aa     -1.03660        0.214193        -1.60278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88427193     iterations=    15 aa    -0.284064         2.34185       -0.922033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48847136     iterations=     8 aa      1.17789         1.14714        -1.62834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27134335     iterations=     7 aa      2.27807       -0.169604        0.723733E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42517644     iterations=    10 aa     0.154213        0.176957       -0.775000    
guidesymopt> BEST orientation guidesym value     -21.18669604     for aa     -2.078093846       -0.5701382881       -0.6531985960     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9502680     RMS=    0.7016842215E-02
guidesymcheck> mean and sd:         0.4455372103        0.3852858226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8521814578        1.8521814578       -3.7707403556
guidesymcheck> mean and sd:         0.4299362537        0.3750960085 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.2953002086        4.1474816664       -3.7707403556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38528 E=    -120.113886995613     steps=   81 RMS= 0.76762E-02 Markov E=    -119.950268024006     t=     2338.9
guidesymopt> initial guidesym value for identity orientation=    -20.68669502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80675718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59635927     iterations=    13 aa    -0.943971         2.54670       -0.171434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26570768     iterations=    11 aa      1.12260        -2.60933       -0.743557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61740697     iterations=     8 aa      2.72744        0.144245        0.436329    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08004591     iterations=    10 aa     -2.19400       -0.287046       -0.713298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01796948     iterations=    10 aa      1.07654        -2.86657        -1.52346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42308252     iterations=    11 aa     0.550570         1.40101       -0.893917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01796948     iterations=    20 aa      1.00982         1.98043        0.488789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84934893     iterations=    12 aa      1.24025        0.207312         2.70850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37382394     iterations=    10 aa     -2.69627       -0.522445       -0.219266    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07978544     iterations=    26 aa     0.216259        -2.36875       -0.458747    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08693661     iterations=    10 aa      1.74291        -1.48498        0.826281E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84934893     iterations=    16 aa     -1.05936         2.02657        0.241559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75458636     iterations=    11 aa      1.01832         1.82020         1.61624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37203645     iterations=     9 aa     -1.83136         1.45695         1.19777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84934893     iterations=     7 aa    -0.566093       -0.798306        -1.61450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80675718     iterations=     9 aa     0.772035E-01   -0.109167E-01    0.748468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07978544     iterations=    17 aa     -2.17021        -1.76882        -1.19067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08004591     iterations=    11 aa     0.163996         1.07927         1.22113    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08693661     iterations=    29 aa     -1.54654        -2.25032        -1.22038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75458636     iterations=     7 aa      1.26027        -1.37207        -1.02632    
guidesymopt> BEST orientation guidesym value     -21.08693661     for aa      1.742910488        -1.484975887        0.8262809574E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1138870     RMS=    0.7676238351E-02
guidesymcheck> mean and sd:         0.4622285340        0.3746743659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8250626435        1.8250626435       -3.6948156566
guidesymcheck> mean and sd:         0.4565698450        0.3699699129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.0230116377        3.8480742812       -3.6948156566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38529 E=    -119.217329647372     steps=  177 RMS= 0.76589E-02 Markov E=    -120.113886995613     t=     2339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38530 E=    -118.605287598999     steps=  130 RMS= 0.74707E-02 Markov E=    -120.113886995613     t=     2339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38531 E=    -118.838241251578     steps=  113 RMS= 0.75959E-02 Markov E=    -120.113886995613     t=     2339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38532 E=    -119.587272073436     steps=  121 RMS= 0.74374E-02 Markov E=    -120.113886995613     t=     2339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38533 E=    -119.568817925220     steps=  159 RMS= 0.69426E-02 Markov E=    -120.113886995613     t=     2339.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38534 E=    -120.448502728269     steps=   98 RMS= 0.78336E-02 Markov E=    -120.113886995613     t=     2339.4
guidesymopt> initial guidesym value for identity orientation=    -20.72244313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81230435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64410248     iterations=    17 aa     0.489101       -0.215365E-01     1.73972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66023813     iterations=     8 aa      1.74087       -0.860776         1.67477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05480460     iterations=    15 aa     0.315936        -2.35730         1.09716    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05480460     iterations=     8 aa     0.349995E-01     1.11846         1.52046    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14374808     iterations=    14 aa    -0.170679         2.41173         1.05647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05480460     iterations=    19 aa      1.08124        0.261778E-02    -1.27102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37101334     iterations=    14 aa     -1.52173         1.63950         1.11117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65167257     iterations=     9 aa     0.474464         2.25943       -0.430919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05480460     iterations=    14 aa      1.27415        -2.27444         1.40079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05480460     iterations=    12 aa     0.504938        -2.36491         1.16706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10053354     iterations=    17 aa    -0.441428         2.15492       -0.712763    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14374808     iterations=    11 aa    -0.904831         1.06702        -2.68929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76245766     iterations=    15 aa     -1.09934        0.930458        -1.01243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76245766     iterations=    14 aa      1.13115         1.72906         1.48547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76245766     iterations=    17 aa    -0.632409        -1.63498         2.07627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66023813     iterations=    13 aa     -1.91541       -0.589505        -1.79529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10053354     iterations=    15 aa     -1.45814         1.53034       -0.617274E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05480460     iterations=    10 aa     -2.13210       -0.503144       -0.542293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10053354     iterations=    15 aa     -2.15314        -1.34468         1.38775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38583247     iterations=     8 aa      1.05180        -1.58474        -2.01338    
guidesymopt> BEST orientation guidesym value     -21.14374808     for aa    -0.1706789654         2.411734262         1.056465416     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4485027     RMS=    0.7833553970E-02
guidesymcheck> mean and sd:         0.4882816331        0.4107308137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547706975        0.3448273679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4979156398        1.7737113132       -3.1119717549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38535 E=    -120.637714970120     steps=   76 RMS= 0.52028E-02 Markov E=    -120.448502728269     t=     2339.4
guidesymopt> initial guidesym value for identity orientation=    -20.22896310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61651355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28255095     iterations=     8 aa     0.653449       -0.878096        0.519080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04149730     iterations=    12 aa      1.80342        0.284989E-01   -0.485391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57840987     iterations=    12 aa     -2.36178       -0.615565         1.18043    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61651355     iterations=    20 aa    -0.413772        0.851532       -0.715305    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84019547     iterations=    15 aa     -2.12640         1.45024        -1.35425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02162194     iterations=    12 aa    -0.869616         1.04192       -0.801299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57840987     iterations=    23 aa     -2.26048        0.258757        0.827120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98336158     iterations=    18 aa    -0.551917E-01     1.23565         2.55706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11492846     iterations=    20 aa      1.42621        0.119344       -0.361465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41804337     iterations=    16 aa     0.575142        -1.51158        0.628630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12345405     iterations=     7 aa      1.97691        -1.08884        -1.67110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67346940     iterations=     9 aa      2.34368       -0.318505       -0.925313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05493473     iterations=    11 aa     -1.64896        0.317157        0.700702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11492846     iterations=    28 aa     0.642863         1.43989         1.37419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67346940     iterations=    20 aa     0.258074E-01    -1.06938         1.58387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30203010     iterations=    14 aa      1.28747        -1.42266        -1.00788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54791232     iterations=    14 aa     0.779596E-01    0.800675        0.785486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41804337     iterations=     9 aa      1.01928         1.29340       -0.976985    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84019547     iterations=    13 aa     -2.26794       -0.100454E-01   -0.812634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12519925     iterations=    16 aa      2.22841        -1.86425       -0.491975    
guidesymopt> BEST orientation guidesym value     -20.84019547     for aa     -2.126400936         1.450244633        -1.354254704     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6377150     RMS=    0.5202848095E-02
guidesymcheck> mean and sd:         0.4659182173        0.4224135598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.9386411308        2.9386411308       -3.5317573020
guidesymcheck> mean and sd:         0.4686394816        0.3748401957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.0266984403        2.4926402324       -3.3403510276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38536 E=    -120.045876789155     steps=   90 RMS= 0.72891E-02 Markov E=    -120.637714970120     t=     2339.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38537 E=    -119.689546698460     steps=   90 RMS= 0.69072E-02 Markov E=    -120.637714970120     t=     2339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38538 E=    -119.313141128704     steps=   80 RMS= 0.68310E-02 Markov E=    -120.637714970120     t=     2339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38539 E=    -120.305047258976     steps=   60 RMS= 0.73434E-02 Markov E=    -120.637714970120     t=     2339.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38540 E=    -120.725399648057     steps=  142 RMS= 0.70882E-02 Markov E=    -120.637714970120     t=     2339.8
guidesymopt> initial guidesym value for identity orientation=    -20.42068360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43635606    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73879393     iterations=    13 aa      2.32487        0.203826       -0.671556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43635606     iterations=    19 aa     0.181552         3.12619       -0.376334E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73879393     iterations=    11 aa     0.187703        -1.04868         1.88266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17119843     iterations=    17 aa      1.04672        -1.09361        -1.84709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10830528     iterations=    12 aa     0.467179        -2.07346        -1.23814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19222388     iterations=    10 aa     0.510338E-01    0.336283         1.63699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97525604     iterations=    11 aa     0.428813        0.807867         2.47235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60882759     iterations=    12 aa    -0.848728        0.572164        0.695745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97525604     iterations=    11 aa     -1.95897        -1.77146        0.768665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16309636     iterations=     7 aa     -1.48131        0.960752        0.755160    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73879393     iterations=    15 aa     0.125394         2.38089        0.819248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16309636     iterations=     7 aa     -2.09216       -0.512765         1.82549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47508832     iterations=    10 aa    -0.381848         1.17662         2.03254    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73879393     iterations=     8 aa    -0.264829       -0.907682         1.04182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14768600     iterations=     8 aa      1.83743        0.309544       -0.222610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25019630     iterations=    11 aa     0.401101         1.51023        -1.84193    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73879393     iterations=     9 aa    -0.890763       -0.259493       -0.823190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29662842     iterations=    10 aa    -0.243820        -1.26953       -0.263060E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47508832     iterations=    10 aa     0.758431        0.663072       -0.621326E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60882759     iterations=     9 aa     0.310472        -2.16600       -0.525220    
guidesymopt> BEST orientation guidesym value     -20.73879393     for aa    -0.2648289190       -0.9076818653         1.041819534     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7253996     RMS=    0.7088182305E-02
guidesymcheck> mean and sd:         0.4440573235        0.2843858939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5061749706        1.5061749706       -2.9552156482
guidesymcheck> mean and sd:         0.4663494465        0.3305084002 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6081331481        1.9741491882       -3.6501328007
      30        1.6829829937        1.8521880110       -3.4023715989
guidesymcheck> suggest replacing atom       30 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38541 E=     -119.5232863061 steps=   67 RMS= 0.64511E-02                               t=     2339.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38542 E=     -119.4151433615 steps=   79 RMS= 0.69537E-02                               t=     2339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38543 E=    -119.969667283426     steps=   96 RMS= 0.68501E-02 Markov E=    -120.725399648057     t=     2339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38544 E=    -120.237249386909     steps=   67 RMS= 0.69994E-02 Markov E=    -120.725399648057     t=     2340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38545 E=    -119.876053083251     steps=  106 RMS= 0.76064E-02 Markov E=    -120.725399648057     t=     2340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38546 E=    -119.226585948814     steps=  101 RMS= 0.39400E-02 Markov E=    -120.725399648057     t=     2340.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38547 E=    -118.197217222054     steps=  100 RMS= 0.65733E-02 Markov E=    -120.725399648057     t=     2340.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38548 E=    -120.468436642603     steps=   79 RMS= 0.72984E-02 Markov E=    -120.725399648057     t=     2340.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38549 E=    -119.235902862038     steps=  119 RMS= 0.77867E-02 Markov E=    -120.725399648057     t=     2340.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38550 E=    -118.988347510883     steps=   89 RMS= 0.79400E-02 Markov E=    -120.725399648057     t=     2340.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38551 E=    -120.751560179194     steps=  105 RMS= 0.53347E-02 Markov E=    -120.725399648057     t=     2340.4
guidesymopt> initial guidesym value for identity orientation=    -20.41011294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87310845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87310845     iterations=     7 aa     0.768255        -1.04977         2.61689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22315851     iterations=     8 aa      1.02716       -0.325054       -0.867080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57425648     iterations=    12 aa     -1.60384        0.616125         2.94550    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87310845     iterations=    29 aa      2.34504        0.573332E-01   -0.771468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44650737     iterations=    10 aa     0.952541E-01     1.78704        0.133534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19520869     iterations=    10 aa    -0.816585        0.616922       -0.904282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25370099     iterations=    13 aa      1.89882         1.31316         1.68785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62087798     iterations=     7 aa     0.451915         2.35820        -1.05894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35483899     iterations=    20 aa    -0.299702        0.982133E-01   -0.280564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28715360     iterations=    10 aa     0.121022E-01    0.369951         1.83152    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87310845     iterations=    14 aa      2.18324        0.637676       -0.508099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22445031     iterations=     7 aa     -1.11218         1.68409         1.36172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25370099     iterations=    11 aa     -1.15479        0.600138        0.429324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31917522     iterations=    11 aa      1.55031       -0.619656E-01    0.141143    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19520869     iterations=    13 aa      2.14020        0.442528        0.409727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66692115     iterations=     9 aa      2.43183        0.492458         1.24673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16695839     iterations=    12 aa     -1.75269        -1.41956         1.84587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66692115     iterations=     9 aa     0.802352        -2.00136       -0.242220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62087798     iterations=     8 aa     -1.34671         1.70791       -0.152526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25778943     iterations=     7 aa     0.969208        -2.27663         1.77496    
guidesymopt> BEST orientation guidesym value     -20.87310845     for aa    -0.9665273306       -0.1275325540        -1.152680842     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7515602     RMS=    0.5334748911E-02
guidesymcheck> mean and sd:         0.4412048943        0.2946867899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4671291785        0.3715047299 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.5909859463        2.5511449307       -3.6613557539
      15        2.0234430050        2.3805122851       -3.6447812780
guidesymcheck> suggest replacing atom       15 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38552 E=     -119.6551253149 steps=  128 RMS= 0.70263E-02                               t=     2340.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38553 E=     -119.9598769485 steps=   57 RMS= 0.72771E-02                               t=     2340.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38554 E=    -119.740402309158     steps=   90 RMS= 0.52654E-02 Markov E=    -120.751560179194     t=     2340.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38555 E=    -120.152975111423     steps=   75 RMS= 0.76988E-02 Markov E=    -120.751560179194     t=     2340.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38556 E=    -120.751144919035     steps=   96 RMS= 0.65074E-02 Markov E=    -120.751560179194     t=     2340.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38557 E=    -119.968674089901     steps=  154 RMS= 0.77217E-02 Markov E=    -120.751144919035     t=     2340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38558 E=    -119.846701587004     steps=   98 RMS= 0.55363E-02 Markov E=    -120.751144919035     t=     2340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38559 E=    -120.930238800748     steps=  103 RMS= 0.71904E-02 Markov E=    -120.751144919035     t=     2340.9
guidesymopt> initial guidesym value for identity orientation=    -20.13999649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20391035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39892449     iterations=    16 aa    -0.997521       -0.550099         2.53758    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39892449     iterations=    15 aa     0.272023        0.932899        -1.83882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10889162     iterations=    10 aa      1.41165       -0.737932E-01    -2.11927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20102839     iterations=    25 aa     0.760804         1.45832       -0.530785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42391639     iterations=    17 aa     -1.79918         1.24813        0.185579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02681919     iterations=    13 aa    -0.319437        0.238350         1.80585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20102839     iterations=    12 aa      1.85881       -0.677221         2.02801    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52001789     iterations=    14 aa     -2.32433         1.20222        -1.26078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03763279     iterations=    15 aa     -1.20723       -0.740345         1.46649    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52001789     iterations=    12 aa     0.173932        -2.36187        0.863761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13595040     iterations=    11 aa      1.23651       -0.535080        -1.37537    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13512331     iterations=    10 aa    -0.444616       -0.862678        -1.27353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40362966     iterations=     9 aa     -1.63309        -1.93036        -1.32398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08759697     iterations=    14 aa     -1.01942       -0.859624        -1.97255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42391639     iterations=    13 aa     -2.17437        0.558426        0.578282    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47090942     iterations=     9 aa     0.712979        -2.35786        0.802383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20391035     iterations=     7 aa     -2.54753         1.82887        0.988684E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47090942     iterations=    12 aa     0.132570        0.839694        0.716560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95373099     iterations=     9 aa      1.56234       -0.396117         1.60047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20102839     iterations=    24 aa    -0.955305E-01    -1.52109        0.116286    
guidesymopt> BEST orientation guidesym value     -20.52001789     for aa     -2.324326496         1.202223405        -1.260778646     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9302388     RMS=    0.7190434697E-02
guidesymcheck> mean and sd:         0.4909636107        0.3294828071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9456981963        1.9456981963       -3.7015612179
guidesymcheck> mean and sd:         0.4773643231        0.3226441958 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.1342955241        2.1711294932       -3.4996250187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38560 E=    -119.500121121735     steps=  148 RMS= 0.76724E-02 Markov E=    -120.930238800748     t=     2341.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38561 E=    -118.959239600920     steps=   92 RMS= 0.76069E-02 Markov E=    -120.930238800748     t=     2341.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38562 E=    -119.874085089204     steps=  102 RMS= 0.58783E-02 Markov E=    -120.930238800748     t=     2341.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38563 E=    -120.930457400078     steps=   75 RMS= 0.71402E-02 Markov E=    -120.930238800748     t=     2341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38564 E=    -120.219976095957     steps=  115 RMS= 0.53884E-02 Markov E=    -120.930457400078     t=     2341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38565 E=    -120.930731632522     steps=   62 RMS= 0.76866E-02 Markov E=    -120.930457400078     t=     2341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38566 E=    -118.521518106645     steps=  163 RMS= 0.69718E-02 Markov E=    -120.930731632522     t=     2341.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38567 E=    -120.452961538659     steps=   83 RMS= 0.77463E-02 Markov E=    -120.930731632522     t=     2341.4
guidesymopt> initial guidesym value for identity orientation=    -20.41810752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60857849    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98008344     iterations=    12 aa     0.972687        0.175917        -1.25734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43654703     iterations=    19 aa     0.736016E-01    0.209269E-01   -0.271775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98008344     iterations=     8 aa     0.283578        0.898896        0.753095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80109309     iterations=    11 aa     0.699637        -1.06000         2.55797    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62348722     iterations=     7 aa     0.152645         1.06991        -1.73705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48085644     iterations=     6 aa     -1.16919       -0.600873         1.00148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43654703     iterations=    11 aa     0.793052E-01   -0.265238E-01    -1.47069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21048891     iterations=    10 aa     0.390578        0.249322        -2.27082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50475122     iterations=    10 aa    -0.867415         1.73022        0.291853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60857849     iterations=    16 aa     -1.39095        -2.26300        -1.05528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21048891     iterations=    16 aa     0.144141        0.358324        -1.04962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81149451     iterations=    13 aa     0.815162E-01    -2.07301       -0.689707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26804346     iterations=     8 aa     -1.61839       -0.467229        0.339260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60857849     iterations=    11 aa    -0.603542        -2.43722       -0.833489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43654703     iterations=     5 aa     -2.79036        -1.26889        0.161640E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19908540     iterations=     7 aa     -1.38226        0.608711         1.46353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60857849     iterations=    13 aa     0.507675        0.876666        -2.19561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81149451     iterations=    15 aa     0.716222         1.18848        -1.96354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80109309     iterations=     7 aa     0.302797        -1.06946         2.02481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77076611     iterations=    19 aa    -0.145629        -1.31191        -1.63696    
guidesymopt> BEST orientation guidesym value     -20.98008344     for aa     0.9726871232        0.1759171215        -1.257343919     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4529615     RMS=    0.7746320659E-02
guidesymcheck> mean and sd:         0.4325611165        0.2761102449 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4551250811        0.3228809620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38568 E=    -119.728317295529     steps=   99 RMS= 0.61968E-02 Markov E=    -120.452961538659     t=     2341.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38569 E=    -120.502349592893     steps=   92 RMS= 0.62455E-02 Markov E=    -120.452961538659     t=     2341.6
guidesymopt> initial guidesym value for identity orientation=    -20.62964157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65239058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20351256     iterations=    15 aa      1.03258       -0.943972        -2.84793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20351256     iterations=    11 aa     0.374070        0.847994        0.571411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31392400     iterations=    14 aa    -0.783599        0.244890        -2.75002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65997375     iterations=     7 aa      1.53044       -0.196917         1.98269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30245088     iterations=     8 aa    -0.367971         2.17322         1.74595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65239058     iterations=     9 aa    -0.230091E-01   -0.684012E-01    0.884986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94464350     iterations=    19 aa    -0.719165        -2.37669        -1.16073    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65239058     iterations=    11 aa     0.461760E-02   -0.783184E-01     1.65139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53562147     iterations=     8 aa     -1.32324        -1.19752        0.952296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89811376     iterations=    11 aa    -0.629172         2.15086       -0.602978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53562147     iterations=     9 aa      1.37654       -0.612465       -0.827593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85332731     iterations=    18 aa     -1.43667        -2.46985         1.81268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63961057     iterations=    16 aa     0.578718E-01    -1.54176       -0.142085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89811376     iterations=    15 aa      1.04877       -0.294907E-01     1.31786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89811376     iterations=    11 aa      1.00319         1.03770         2.74939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65239058     iterations=    15 aa      3.07056        0.321745       -0.694119E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65239058     iterations=    17 aa    -0.808388E-01    0.127690E-01    -1.91968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63961057     iterations=    16 aa      1.28464         1.25814        -1.39180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63146968     iterations=     8 aa     -1.25262        -1.54660        0.547632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67616957     iterations=    12 aa     -1.24741       -0.984883E-01    0.267317    
guidesymopt> BEST orientation guidesym value     -21.20351256     for aa     0.3740704303        0.8479936251        0.5714106329     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5023496     RMS=    0.6245482782E-02
guidesymcheck> mean and sd:         0.4440287203        0.3003612649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4951665150        1.4951665150       -3.2385628853
guidesymcheck> mean and sd:         0.4316449925        0.2989876312 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6120184017        2.5178922627       -3.3135277366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38570 E=    -120.801668381100     steps=  141 RMS= 0.73852E-02 Markov E=    -120.502349592893     t=     2341.7
guidesymopt> initial guidesym value for identity orientation=    -20.39719029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48987920    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31173420     iterations=     9 aa     -1.98926       -0.284322        -2.05078    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79184160     iterations=    15 aa     -2.37961       -0.104912       -0.833243    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52728830     iterations=     9 aa      1.78582        -1.22390        0.411810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31173420     iterations=    11 aa      1.73755       -0.737562         1.83863    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73138429     iterations=    11 aa      1.38497         1.79467        0.189071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22409885     iterations=    25 aa    -0.757823        -1.24970         1.86700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07838033     iterations=     9 aa    -0.195179E-01   -0.403770        -1.71026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07126191     iterations=    11 aa     -1.16348         1.57403        -1.47356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07648116     iterations=    12 aa      1.21700       -0.831430        0.392678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17442131     iterations=    14 aa    -0.421372       -0.596957E-01    0.988992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31173420     iterations=     8 aa     -1.29551        -1.08061        -1.29258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55037374     iterations=    12 aa    -0.710396        -2.39805        -1.14795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22409885     iterations=    12 aa      1.92660        0.903222E-01    0.155825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05316471     iterations=    12 aa     0.431564       -0.291439         1.26636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07126191     iterations=     8 aa    -0.597926         2.17928         2.53761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52867086     iterations=    12 aa     -2.35895       -0.501267        0.998553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31173420     iterations=    10 aa     -1.84783        0.731234         1.80927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07126191     iterations=    11 aa      1.09895        -1.20450        -1.48724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22409885     iterations=    13 aa      1.05113         1.99840         1.43820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31173420     iterations=    24 aa     0.323624         1.58144       -0.240816    
guidesymopt> BEST orientation guidesym value     -20.79184160     for aa     -2.379607152       -0.1049115737       -0.8332434716     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8016684     RMS=    0.7385232243E-02
guidesymcheck> mean and sd:         0.4945916150        0.3783679461 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6902315503        1.6902315503       -3.6048643836
guidesymcheck> mean and sd:         0.4543390059        0.3122190763 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5071014181        1.5173200003       -3.5047894370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38571 E=    -120.138300882464     steps=   93 RMS= 0.70528E-02 Markov E=    -120.801668381100     t=     2341.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38572 E=    -119.010735734722     steps=  130 RMS= 0.67757E-02 Markov E=    -120.801668381100     t=     2341.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38573 E=    -119.967784610357     steps=   86 RMS= 0.66392E-02 Markov E=    -120.801668381100     t=     2341.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38574 E=    -119.722373585260     steps=   99 RMS= 0.70212E-02 Markov E=    -120.801668381100     t=     2342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38575 E=    -120.804605921959     steps=   63 RMS= 0.65543E-02 Markov E=    -120.801668381100     t=     2342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38576 E=    -119.999888370785     steps=   91 RMS= 0.67685E-02 Markov E=    -120.804605921959     t=     2342.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38577 E=    -119.773794257625     steps=   72 RMS= 0.65610E-02 Markov E=    -120.804605921959     t=     2342.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38578 E=    -120.308106239349     steps=  109 RMS= 0.78673E-02 Markov E=    -120.804605921959     t=     2342.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38579 E=    -120.829555658854     steps=   60 RMS= 0.71275E-02 Markov E=    -120.804605921959     t=     2342.2
guidesymopt> initial guidesym value for identity orientation=    -20.33614761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47378057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33084634     iterations=    17 aa     -2.94154        0.873001       -0.565562E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59432014     iterations=     8 aa      1.01637       -0.980145E-01     1.20256    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71051699     iterations=     8 aa    -0.424277       -0.829683        0.681451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18100487     iterations=     9 aa     -1.31845        -1.27467         1.83516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59432014     iterations=    15 aa    -0.339425         2.26519       -0.736529    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71051699     iterations=     8 aa    -0.746972       -0.527127       -0.216727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49977607     iterations=    10 aa    -0.487946       -0.809968        -1.69472    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86230020     iterations=    20 aa      1.08218       -0.303772        -2.03302    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86230020     iterations=    19 aa     -2.39482        0.888942        -1.17589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33084634     iterations=     9 aa     -1.56350        -2.66165        0.953518E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96910105     iterations=     7 aa      1.13685        -2.54452        0.179729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24973632     iterations=    12 aa      1.29072        -1.82086         1.26591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38034686     iterations=    16 aa      1.82491         1.46149       -0.510314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04895389     iterations=    13 aa     -2.29379         1.58773        0.130680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22508846     iterations=    13 aa      1.75616        0.982448        0.801299    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86230020     iterations=    13 aa     0.879831        0.357883       -0.835143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51727925     iterations=    16 aa    -0.976674        -2.14039        -1.04177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31844372     iterations=    10 aa    -0.211011        -1.52023       -0.132765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34700837     iterations=    12 aa    -0.285687         1.57723        0.124943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47378057     iterations=    17 aa      2.49906        -1.84049       -0.184267    
guidesymopt> BEST orientation guidesym value     -20.86230020     for aa     -2.394820708        0.8889418359        -1.175891653     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8295557     RMS=    0.7127509631E-02
guidesymcheck> mean and sd:         0.4946844643        0.4085336461 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7587021301        1.7587021301       -3.4361278499
guidesymcheck> mean and sd:         0.4632950654        0.3565571710 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.5549711714        1.5695749742       -3.5169443158
      37        1.6597754468        2.9003994716       -3.4035673489
guidesymcheck> suggest replacing atom       37 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38580 E=     -120.5038114108 steps=  112 RMS= 0.76948E-02                               t=     2342.3
guidesymcheck> suggest replacing atom       16 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38581 E=     -120.0660428693 steps=   66 RMS= 0.66709E-02                               t=     2342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38582 E=    -119.433238583230     steps=   89 RMS= 0.72048E-02 Markov E=    -120.829555658854     t=     2342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38583 E=    -120.829452675990     steps=   88 RMS= 0.70771E-02 Markov E=    -120.829555658854     t=     2342.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38584 E=    -120.886356319190     steps=   56 RMS= 0.66211E-02 Markov E=    -120.829452675990     t=     2342.5
guidesymopt> initial guidesym value for identity orientation=    -20.27194285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65175546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43468047     iterations=    12 aa     -1.18104         2.02868        0.180308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36350509     iterations=    11 aa    -0.871159         2.32163         2.25863    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65175546     iterations=    13 aa     0.983659         1.10181         2.83736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64647180     iterations=    13 aa    -0.106832        -2.30223       -0.993436    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80664284     iterations=    10 aa    -0.385186         1.06004         1.99680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36350509     iterations=     9 aa      1.65809       -0.285758       -0.564752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36350509     iterations=     8 aa     -1.48390       -0.154413       -0.158568    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80664284     iterations=    17 aa     0.570277        -2.36668         1.01395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16568754     iterations=     7 aa    -0.381146        0.392814       -0.893118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28871075     iterations=    12 aa      3.15641        0.541663        0.122854    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80664284     iterations=     8 aa     0.818762        0.468706       -0.568663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35929692     iterations=     6 aa    -0.137459         1.22516        0.808016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16568754     iterations=    12 aa      2.39693        -1.04191       -0.474776E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16568754     iterations=     7 aa    -0.496347        0.182396       -0.180878E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39279019     iterations=    11 aa     -1.03667       -0.528019         2.89766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26202390     iterations=    10 aa      1.64662       -0.294028        -1.45162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27671131     iterations=     7 aa     -1.32184       -0.537114       -0.799163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07709856     iterations=    23 aa    -0.404973        0.219341        -2.22019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35745890     iterations=    12 aa     -1.65100        0.765213         1.51773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16568754     iterations=    10 aa    -0.386301        0.385959       -0.862871    
guidesymopt> BEST orientation guidesym value     -20.80664284     for aa    -0.3851863787         1.060036936         1.996798815     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8863563     RMS=    0.6621065315E-02
guidesymcheck> mean and sd:         0.4530372680        0.3203122391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4869569046        1.4869569046       -3.4883671991
guidesymcheck> mean and sd:         0.4742104673        0.3584747816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7143441483        1.7680005159       -3.5211049781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38585 E=    -120.313724854507     steps=   88 RMS= 0.63374E-02 Markov E=    -120.886356319190     t=     2342.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38586 E=    -120.885897944731     steps=   60 RMS= 0.62432E-02 Markov E=    -120.886356319190     t=     2342.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38587 E=    -119.627289454749     steps=  149 RMS= 0.59731E-02 Markov E=    -120.885897944731     t=     2342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38588 E=    -119.990850911000     steps=   86 RMS= 0.75152E-02 Markov E=    -120.885897944731     t=     2342.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38589 E=    -118.759378216762     steps=  147 RMS= 0.59704E-02 Markov E=    -120.885897944731     t=     2342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38590 E=    -119.541269547382     steps=  115 RMS= 0.63564E-02 Markov E=    -120.885897944731     t=     2342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38591 E=    -119.808071071653     steps=  105 RMS= 0.72049E-02 Markov E=    -120.885897944731     t=     2343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38592 E=    -119.524252524639     steps=  139 RMS= 0.72584E-02 Markov E=    -120.885897944731     t=     2343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38593 E=    -118.866610571257     steps=   69 RMS= 0.68859E-02 Markov E=    -120.885897944731     t=     2343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38594 E=    -119.807492725829     steps=  103 RMS= 0.78131E-02 Markov E=    -120.885897944731     t=     2343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38595 E=    -119.710357829578     steps=  117 RMS= 0.73548E-02 Markov E=    -120.885897944731     t=     2343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38596 E=    -119.949218835358     steps=   85 RMS= 0.61796E-02 Markov E=    -120.885897944731     t=     2343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38597 E=    -119.229527910387     steps=  127 RMS= 0.55184E-02 Markov E=    -120.885897944731     t=     2343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38598 E=    -118.853495560288     steps=   75 RMS= 0.75588E-02 Markov E=    -120.885897944731     t=     2343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38599 E=    -120.213651798202     steps=  129 RMS= 0.65963E-02 Markov E=    -120.885897944731     t=     2343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38600 E=    -120.429715411269     steps=   99 RMS= 0.73433E-02 Markov E=    -120.885897944731     t=     2343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38601 E=    -120.746537942470     steps=   69 RMS= 0.69378E-02 Markov E=    -120.885897944731     t=     2343.6
guidesymopt> initial guidesym value for identity orientation=    -20.17586251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60071293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46208553     iterations=    10 aa     -2.08822        -1.65838        -1.55742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01909247     iterations=    11 aa      1.07525         2.13694         2.11715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95427005     iterations=     7 aa    -0.339027       -0.123858       -0.534502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17991228     iterations=     8 aa     -1.54799         1.01399       -0.676773    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03903258     iterations=     5 aa     -1.58886         1.60623        -1.27091    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67052888     iterations=    10 aa    -0.176576       -0.952724         1.00786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32821313     iterations=    16 aa     0.459614        -1.46135        0.278410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24569317     iterations=    14 aa     -2.74152       -0.923914         1.19518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32821313     iterations=    18 aa    -0.312773E-01    -1.52995       -0.240225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20700373     iterations=    11 aa      2.63708        0.238079E-01    0.952763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17991228     iterations=     9 aa     -1.55865        0.992192       -0.658665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09085346     iterations=     8 aa    -0.925501E-01    -1.90610         1.99348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15026361     iterations=    12 aa      1.25474        -1.84118         1.17213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98445721     iterations=    16 aa      1.76581        -2.10410       -0.429353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46208553     iterations=    11 aa      2.09912         1.87047         1.63451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15026361     iterations=     7 aa      1.25844        0.343601        -1.64308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15026361     iterations=     9 aa     0.913728        0.755038       -0.909755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65211271     iterations=    10 aa     0.232907        -2.39065        0.860942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98445721     iterations=     8 aa    -0.469436       -0.154600        0.958794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21384202     iterations=    10 aa     -1.77762         1.75493        -1.82395    
guidesymopt> BEST orientation guidesym value     -20.67052888     for aa    -0.1765763853       -0.9527243082         1.007857034     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7465379     RMS=    0.6937778824E-02
guidesymcheck> mean and sd:         0.4950962536        0.3843184739 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6987355708        1.6987355708       -3.5064846038
      15        1.8562605901        1.8562605901       -3.6584153028
guidesymcheck> suggest replacing atom       15 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38602 E=     -119.7719427628 steps=  101 RMS= 0.78480E-02                               t=     2343.7
guidesymcheck> suggest replacing atom        7 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38603 E=     -119.9626115232 steps=   68 RMS= 0.43895E-02                               t=     2343.7
guidesymcheck> mean and sd:         0.5088303464        0.4272061140 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8334706636        3.2586549837       -3.4852835251
      34        2.2399065024        2.3383084178       -3.2194969004
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38604 E=     -119.7219430095 steps=   68 RMS= 0.70511E-02                               t=     2343.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38605 E=     -119.4721959258 steps=   55 RMS= 0.68804E-02                               t=     2343.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38606 E=    -119.219701679018     steps=  166 RMS= 0.63526E-02 Markov E=    -120.746537942470     t=     2343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38607 E=    -119.276915371756     steps=  145 RMS= 0.79639E-02 Markov E=    -120.746537942470     t=     2343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38608 E=    -119.827683448075     steps=   77 RMS= 0.75565E-02 Markov E=    -120.746537942470     t=     2344.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38609 E=    -120.746709590971     steps=   75 RMS= 0.71360E-02 Markov E=    -120.746537942470     t=     2344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38610 E=    -119.683659217551     steps=   65 RMS= 0.54740E-02 Markov E=    -120.746709590971     t=     2344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38611 E=    -120.094792898895     steps=  105 RMS= 0.69166E-02 Markov E=    -120.746709590971     t=     2344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38612 E=    -120.746446876955     steps=   75 RMS= 0.51621E-02 Markov E=    -120.746709590971     t=     2344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38613 E=    -119.925179521268     steps=   88 RMS= 0.58153E-02 Markov E=    -120.746446876955     t=     2344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38614 E=    -120.745829822523     steps=   70 RMS= 0.77660E-02 Markov E=    -120.746446876955     t=     2344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38615 E=    -120.746724999109     steps=   78 RMS= 0.64718E-02 Markov E=    -120.745829822523     t=     2344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38616 E=    -120.261958460781     steps=  123 RMS= 0.77854E-02 Markov E=    -120.746724999109     t=     2344.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38617 E=    -120.745592943406     steps=   94 RMS= 0.78106E-02 Markov E=    -120.746724999109     t=     2344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38618 E=    -119.676710496624     steps=  109 RMS= 0.55618E-02 Markov E=    -120.745592943406     t=     2344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38619 E=    -119.601654494346     steps=  114 RMS= 0.77586E-02 Markov E=    -120.745592943406     t=     2344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38620 E=    -119.966808800240     steps=  116 RMS= 0.64470E-02 Markov E=    -120.745592943406     t=     2344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38621 E=    -119.425573543030     steps=   76 RMS= 0.71971E-02 Markov E=    -120.745592943406     t=     2344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38622 E=    -120.440961629271     steps=  110 RMS= 0.54072E-02 Markov E=    -120.745592943406     t=     2344.8
guidesymopt> initial guidesym value for identity orientation=    -19.84802999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95718499    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41788750     iterations=    12 aa     0.453594        -2.17075       -0.736768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08996556     iterations=    11 aa    -0.223252        -2.00116        0.223415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08996556     iterations=     8 aa    -0.611943        -1.91108       -0.305073E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46659470     iterations=    13 aa      1.58363        -2.25274         1.32177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08996556     iterations=    10 aa    -0.333345E-02     1.14955        0.513813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00837450     iterations=    20 aa    -0.272594         1.63241         1.47913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10446632     iterations=    18 aa      1.41437        -1.05707         1.39028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41788750     iterations=    13 aa    -0.144500         1.09286        -1.29059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87271211     iterations=    12 aa     0.195933        0.527434        0.903643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00837450     iterations=    14 aa      1.42201        0.502411       -0.755816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31141497     iterations=    28 aa    -0.913933       -0.386790         1.95169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08996556     iterations=     8 aa    -0.409956        -1.96573        0.102855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28494778     iterations=    14 aa    -0.908630        0.462587         1.08267    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43533255     iterations=    15 aa    -0.458142        -1.27883        -2.15216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08996556     iterations=     7 aa     -1.05198        0.912052         1.98683    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07622272     iterations=    19 aa    -0.129592        -1.24839       -0.655857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25895024     iterations=    15 aa     0.567495       -0.792263       -0.160566    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65231283     iterations=    12 aa    -0.177795       -0.920626        0.894238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95718499     iterations=    16 aa      2.26351         2.33429       -0.252747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09181300     iterations=    10 aa    -0.564618        0.743455         1.92039    
guidesymopt> BEST orientation guidesym value     -20.65231283     for aa    -0.1777954950       -0.9206259974        0.8942382309     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4409616     RMS=    0.5407239644E-02
guidesymcheck> mean and sd:         0.4719285051        0.3850089829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.0766824828        2.0766824828       -3.3517603930
guidesymcheck> mean and sd:         0.5263149208        0.5152964075 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      34        2.1231565053        3.4198030532       -3.2855718286
      15        2.2024272791        2.7823677930       -3.1587624808
      30        2.4617548860        2.8934465403       -3.5685260710
guidesymcheck> suggest replacing atom       30 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38623 E=     -119.5421698492 steps=  102 RMS= 0.71708E-02                               t=     2344.9
guidesymcheck> suggest replacing atom       34 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38624 E=     -120.0637818811 steps=   65 RMS= 0.73089E-02                               t=     2344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38625 E=    -119.477379495666     steps=   79 RMS= 0.73760E-02 Markov E=    -120.440961629271     t=     2345.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38626 E=    -119.085544484384     steps=   85 RMS= 0.70105E-02 Markov E=    -120.440961629271     t=     2345.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38627 E=    -119.544397135492     steps=  119 RMS= 0.54355E-02 Markov E=    -120.440961629271     t=     2345.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38628 E=    -119.736145175018     steps=  103 RMS= 0.79592E-02 Markov E=    -120.440961629271     t=     2345.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38629 E=    -119.879178107530     steps=  162 RMS= 0.61161E-02 Markov E=    -120.440961629271     t=     2345.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38630 E=    -119.858824658503     steps=   58 RMS= 0.65969E-02 Markov E=    -120.440961629271     t=     2345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38631 E=    -120.443102593526     steps=   56 RMS= 0.68552E-02 Markov E=    -120.440961629271     t=     2345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38632 E=    -118.245698846328     steps=  120 RMS= 0.66473E-02 Markov E=    -120.443102593526     t=     2345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38633 E=    -120.442172357017     steps=   78 RMS= 0.77353E-02 Markov E=    -120.443102593526     t=     2345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38634 E=    -119.721944149105     steps=   97 RMS= 0.74371E-02 Markov E=    -120.442172357017     t=     2345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38635 E=    -118.071889252896     steps=   94 RMS= 0.79394E-02 Markov E=    -120.442172357017     t=     2345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38636 E=    -120.121009389467     steps=   86 RMS= 0.71093E-02 Markov E=    -120.442172357017     t=     2345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38637 E=    -120.432455036558     steps=   65 RMS= 0.61867E-02 Markov E=    -120.442172357017     t=     2345.6
guidesymopt> initial guidesym value for identity orientation=    -19.84212393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68238468    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94513145     iterations=    14 aa     -2.35509         1.86323       -0.178408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37643480     iterations=    13 aa     -1.17313       -0.151434         1.63816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48529325     iterations=    10 aa     0.879875       -0.876528        -2.67052    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68238468     iterations=    11 aa      2.46427       -0.567246        -1.10498    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68238468     iterations=    11 aa     -2.35914         1.65042         1.39409    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68238468     iterations=    14 aa     -1.17888         2.25943         1.13229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48529325     iterations=    19 aa     0.361062E-01    0.973860         1.59001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02424828     iterations=     8 aa      1.33306         1.75255        -1.83661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48554950     iterations=    10 aa     0.102089        -1.13133        -1.40235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15689311     iterations=    13 aa    -0.159677         1.17567        0.832630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01899686     iterations=     9 aa      1.27284        0.533144        0.864269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86207972     iterations=     7 aa     -1.52736         2.59500        0.943499E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48554950     iterations=     8 aa    -0.484187        -1.23207        -2.20515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09046269     iterations=    16 aa     -1.41113         1.10842         1.24924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86207972     iterations=     8 aa      1.49020         2.62735       -0.121834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86207972     iterations=    11 aa    -0.516382         2.95397        0.199119E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48529325     iterations=     9 aa     0.936967       -0.645424        -2.35911    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68238468     iterations=    10 aa      1.20739         1.88743        0.116123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04137514     iterations=    11 aa     0.834960         1.54030         1.47789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95582851     iterations=    15 aa    -0.704864E-01    0.184324        0.422239    
guidesymopt> BEST orientation guidesym value     -20.68238468     for aa     0.7472725965       -0.9587148196         2.437523100     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4324550     RMS=    0.6186731738E-02
guidesymcheck> mean and sd:         0.4802298158        0.3905780692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9807489971        1.9807489971       -3.4653841111
guidesymcheck> mean and sd:         0.5320254313        0.5207905852 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        2.3326119771        3.4108909253       -3.1470095231
      30        2.6966322398        3.9260383270       -3.2423060495
guidesymcheck> suggest replacing atom       30 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38638 E=     -119.5399847661 steps=   88 RMS= 0.79125E-02                               t=     2345.7
guidesymcheck> suggest replacing atom       34 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38639 E=     -120.0635330122 steps=   81 RMS= 0.71267E-02                               t=     2345.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38640 E=    -119.213202216333     steps=  156 RMS= 0.72337E-02 Markov E=    -120.432455036558     t=     2345.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38641 E=    -120.449630575067     steps=   57 RMS= 0.55187E-02 Markov E=    -120.432455036558     t=     2345.9
guidesymopt> initial guidesym value for identity orientation=    -19.82931074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68089505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94314503     iterations=     9 aa    -0.131754         2.32020        -1.80431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94314503     iterations=    11 aa     -1.68656        0.704481       -0.412081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53124376     iterations=    17 aa     0.539786         1.19381        -2.14768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48118948     iterations=     8 aa     -1.25697       -0.454425         2.42653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03037726     iterations=    11 aa      1.36673       -0.537194        0.794707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53124376     iterations=    12 aa    -0.147670         1.09755        -1.17510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02022420     iterations=    13 aa      1.49587        -1.50063        -2.34998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48118948     iterations=    11 aa     -1.22774        -1.12114         3.03609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94314503     iterations=    10 aa      1.04044         1.09282         1.52015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03037726     iterations=     9 aa    -0.428867        -1.57402        -1.57444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52531593     iterations=    10 aa    -0.849216        -2.04389        0.484805    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68089505     iterations=    17 aa     -1.02475         1.00050        -2.96103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13810516     iterations=    12 aa     -2.25689       -0.366654        -1.28665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96309136     iterations=    14 aa     -1.31877        -2.71642       -0.117596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48410547     iterations=    13 aa     -1.03107        -1.16450        -2.77092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90881398     iterations=    11 aa    -0.394356       -0.520910        -2.58532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52531593     iterations=    12 aa     -2.15991       -0.548409       -0.562759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52531593     iterations=    17 aa     -2.31391        0.962706E-01   -0.866956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96923105     iterations=    10 aa    -0.647403        -1.51839         1.28367    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68089505     iterations=    12 aa    -0.172730       -0.919476        0.940298    
guidesymopt> BEST orientation guidesym value     -20.68089505     for aa     -1.024754890         1.000504527        -2.961027032     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4496306     RMS=    0.5518654749E-02
guidesymcheck> mean and sd:         0.4821376758        0.3916855457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8347335852        1.8347335852       -3.4742280260
guidesymcheck> mean and sd:         0.5429909585        0.5489127078 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        2.2279210263        3.1421809041       -3.1392352566
      15        3.0352015746        4.2731920591       -3.4398886194
guidesymcheck> suggest replacing atom       15 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38642 E=     -119.5196220879 steps=  119 RMS= 0.67871E-02                               t=     2346.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38643 E=     -120.4487853960 steps=   35 RMS= 0.73632E-02                               t=     2346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38644 E=    -119.824806415086     steps=   60 RMS= 0.72723E-02 Markov E=    -120.449630575067     t=     2346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38645 E=    -119.802687707366     steps=  127 RMS= 0.58393E-02 Markov E=    -120.449630575067     t=     2346.1
guidesymopt> initial guidesym value for identity orientation=    -20.11714888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67494311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14423723     iterations=     8 aa     -1.22303       -0.394815         1.08560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16261924     iterations=    10 aa     0.658534E-01   -0.112539        -2.69026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46822503     iterations=    21 aa     0.610249        -2.13699       -0.616318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62535642     iterations=    16 aa     -1.25507        0.963738         2.82408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65224676     iterations=    12 aa    -0.567362         2.33208        0.997985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94978595     iterations=    12 aa      1.51148        0.614294        0.200831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46822503     iterations=    10 aa     0.536875         1.15516        -2.25266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62535642     iterations=    17 aa      2.25600        -1.66790         1.56551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43898895     iterations=    19 aa    -0.823410        0.696466        0.542120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65224676     iterations=    17 aa      2.15580        -1.74788        -1.42431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09326677     iterations=     7 aa     0.614407         1.75799       -0.619037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14423723     iterations=     7 aa      1.81798         1.04437         1.07593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22594261     iterations=    11 aa     0.949024         1.42129       -0.966302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85725231     iterations=     8 aa      1.06394        -1.79371        0.766762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20940923     iterations=     9 aa    -0.574806        -2.18270         1.91180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22594261     iterations=    13 aa    -0.284336        -1.50808       -0.370667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16261924     iterations=     8 aa     -3.04228        0.265344       -0.551415E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13660129     iterations=    18 aa    -0.499285         1.58220         1.83333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23699894     iterations=     7 aa      2.33069       -0.764422        0.760022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22594261     iterations=    36 aa      1.26527        -1.09118         1.27290    
guidesymopt> BEST orientation guidesym value     -20.67494311     for aa      1.449891727         2.176406487        -1.393811345     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8026877     RMS=    0.5839317644E-02
guidesymcheck> mean and sd:         0.4732024076        0.3600190627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.2619333552        2.2619333552       -3.5630780490
guidesymcheck> mean and sd:         0.4703599386        0.3611005172 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8129464285        2.2006290049       -3.5713058300
      36        1.8198906649        2.0141921711       -2.7791122155
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38646 E=     -119.1807334574 steps=   39 RMS= 0.72543E-02                               t=     2346.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38647 E=     -119.1565305512 steps=  105 RMS= 0.75767E-02                               t=     2346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38648 E=    -119.521185416897     steps=   96 RMS= 0.76048E-02 Markov E=    -119.802687707366     t=     2346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38649 E=    -119.221513328037     steps=  130 RMS= 0.62713E-02 Markov E=    -119.802687707366     t=     2346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38650 E=    -118.641326901631     steps=  110 RMS= 0.68899E-02 Markov E=    -119.802687707366     t=     2346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38651 E=    -117.708799446515     steps=  109 RMS= 0.63049E-02 Markov E=    -119.802687707366     t=     2346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38652 E=    -118.450947762010     steps=  116 RMS= 0.75098E-02 Markov E=    -119.802687707366     t=     2346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38653 E=    -119.229716141083     steps=  124 RMS= 0.71729E-02 Markov E=    -119.802687707366     t=     2346.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38654 E=    -119.270515769232     steps=  147 RMS= 0.70959E-02 Markov E=    -119.802687707366     t=     2346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38655 E=    -118.990168769443     steps=   78 RMS= 0.72759E-02 Markov E=    -119.802687707366     t=     2346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38656 E=    -120.533068782541     steps=  195 RMS= 0.75936E-02 Markov E=    -119.802687707366     t=     2346.8
guidesymopt> initial guidesym value for identity orientation=    -20.23625323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27377578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25194546     iterations=    12 aa      1.25629        0.968251        -1.30478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26586238     iterations=    13 aa     -1.02944        -1.31999        -2.24700    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54113043     iterations=    18 aa      2.44714        -1.61140         1.55002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24576063     iterations=     7 aa     0.403706       -0.161411        0.470824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28702913     iterations=    16 aa      2.39464       -0.807074E-01    -1.04242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25194546     iterations=    12 aa     -2.09516        0.165260         2.38613    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55703054     iterations=    10 aa    -0.810262        -1.06908        -2.59317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28702913     iterations=     8 aa    -0.104229        -1.00575        0.966517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25194546     iterations=    13 aa    -0.581096        -1.60914       -0.361634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28241390     iterations=     9 aa      1.57200        -1.35763       -0.589029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25194546     iterations=    20 aa      2.04307       -0.156403        -2.32624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26586238     iterations=     8 aa     0.628635        -1.09788       -0.307123    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99855724     iterations=    15 aa     0.168478        -1.04580         2.53616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25194546     iterations=    14 aa    -0.185347        -1.68757       -0.788485E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54113043     iterations=    23 aa     0.619139        0.770529        0.163237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10436127     iterations=     6 aa     -2.32619        0.231045E-02     1.98809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54113043     iterations=    13 aa     -2.25641         1.21467        -1.32809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25194546     iterations=    21 aa      1.17661         1.03029        -1.20745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07294861     iterations=    12 aa      1.10778        -1.60275        -1.58454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28702913     iterations=    14 aa     -1.19697        0.502648        -2.40304    
guidesymopt> BEST orientation guidesym value     -20.55703054     for aa    -0.8102624389        -1.069078843        -2.593174336     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5330688     RMS=    0.7593586785E-02
guidesymcheck> mean and sd:         0.5109819048        0.4301967238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.1591236320        2.1591236320       -3.0907938026
guidesymcheck> mean and sd:         0.4803296482        0.3566975428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9798380347        2.7475370778       -3.7302088270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38657 E=    -119.813619269842     steps=   93 RMS= 0.76264E-02 Markov E=    -120.533068782541     t=     2346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38658 E=    -120.555823485258     steps=   67 RMS= 0.55420E-02 Markov E=    -120.533068782541     t=     2347.0
guidesymopt> initial guidesym value for identity orientation=    -20.20495378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32608213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32608213     iterations=    13 aa    -0.143382E-01   -0.117113         1.63093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32879330     iterations=     7 aa     -1.06116         2.25921         1.66910    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45209037     iterations=    10 aa      1.22178       -0.325728         1.25407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67099609     iterations=    11 aa      2.38463        0.302185        0.896566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58788515     iterations=    33 aa      1.13460       -0.342941        -1.98302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32879330     iterations=     8 aa     0.276905        -1.45432         2.04371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48146852     iterations=     9 aa     0.207359         2.28724       -0.617812    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67099609     iterations=    17 aa      2.12992         1.65396         1.29993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51253201     iterations=    11 aa     -2.55301        0.655516       -0.958967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32879330     iterations=    26 aa     -1.16504        0.974602        -2.14607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03974855     iterations=     9 aa     -2.20028        0.429621         1.79656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44032644     iterations=     7 aa      1.02671         2.35247        -1.62592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51253201     iterations=     9 aa     -2.48554         1.12306        -1.06244    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67099609     iterations=    15 aa    -0.480632        -2.42683        -1.03393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96234849     iterations=    10 aa    -0.850522        0.228109        -2.95600    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30249662     iterations=     9 aa     -1.32481         2.26224        -1.11172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23383942     iterations=    15 aa     -1.64934        0.901237       -0.634413    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34369422     iterations=    10 aa      2.20477         2.20270       -0.704877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34369422     iterations=    15 aa    -0.721491E-01   -0.533967        -2.03990    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75201800     iterations=     9 aa     0.876229       -0.456749        0.483147    
guidesymopt> BEST orientation guidesym value     -20.75201800     for aa     0.8762287289       -0.4567487778        0.4831466639     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5558235     RMS=    0.5541964975E-02
guidesymcheck> mean and sd:         0.4933937952        0.4159494351 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.9227255537        1.9227255537       -3.0974987203
guidesymcheck> mean and sd:         0.4555629439        0.3324408534 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5292571467        3.2033067587       -3.1841361025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38659 E=    -119.917853710690     steps=  106 RMS= 0.73761E-02 Markov E=    -120.555823485258     t=     2347.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38660 E=    -119.541539981973     steps=  105 RMS= 0.65569E-02 Markov E=    -120.555823485258     t=     2347.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38661 E=    -119.477454421309     steps=  150 RMS= 0.49369E-02 Markov E=    -120.555823485258     t=     2347.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38662 E=    -120.020395295485     steps=  130 RMS= 0.72712E-02 Markov E=    -120.555823485258     t=     2347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38663 E=    -118.987479673697     steps=  101 RMS= 0.73589E-02 Markov E=    -120.555823485258     t=     2347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38664 E=    -119.224838978837     steps=  131 RMS= 0.60742E-02 Markov E=    -120.555823485258     t=     2347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38665 E=    -120.408528394775     steps=  139 RMS= 0.59448E-02 Markov E=    -120.555823485258     t=     2347.5
guidesymopt> initial guidesym value for identity orientation=    -20.15615524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65576129    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83750072     iterations=    11 aa     0.843057       -0.536173        0.368219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83750072     iterations=    10 aa     0.998253       -0.267201        0.924509    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92499712     iterations=    14 aa    -0.774655        0.421864        0.354342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12134615     iterations=     7 aa     -1.02615        -1.87526         1.43671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69268423     iterations=    21 aa      1.49080         1.34360        0.401686E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53271030     iterations=    12 aa     -1.27521       -0.678991E-01   -0.615756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69528429     iterations=    10 aa     0.786254        0.358682       -0.956835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32348782     iterations=    13 aa     0.793214        -2.48085         1.32303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34871054     iterations=    18 aa      2.07590        -2.30572       -0.177226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83750072     iterations=    18 aa    -0.841284         2.01849       -0.470490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37720444     iterations=     9 aa     -2.78130       -0.605339        0.422687    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92499712     iterations=    17 aa      1.23801        -1.92145       -0.327252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83750072     iterations=    12 aa     -2.31367       -0.685990         1.13756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83750072     iterations=     9 aa      1.71669         2.08256        -1.45748    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92499712     iterations=    12 aa      1.08356        -2.02699       -0.411491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69268423     iterations=     9 aa     0.551970        -1.34729         2.17316    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92499712     iterations=    17 aa     0.335100         3.35355         1.31464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69268423     iterations=    13 aa     -1.06320       -0.441952       -0.547895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44388594     iterations=    14 aa     -1.69491       -0.973266        -1.43265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83750072     iterations=    10 aa     0.923178         2.30726        -1.24665    
guidesymopt> BEST orientation guidesym value     -20.92499712     for aa      1.238010773        -1.921449704       -0.3272519651     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4085284     RMS=    0.5944842907E-02
guidesymcheck> mean and sd:         0.4402824187        0.3385013697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7166596827        1.7166596827       -3.0190687416
guidesymcheck> mean and sd:         0.4636994183        0.4000758216 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6690700702        2.1891939912       -2.9884174856
      11        2.1872206256        3.0868903956       -3.5683902900
guidesymcheck> suggest replacing atom       11 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38666 E=     -119.5514702768 steps=   78 RMS= 0.78191E-02                               t=     2347.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38667 E=     -119.6898969664 steps=   45 RMS= 0.77075E-02                               t=     2347.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38668 E=    -120.381882452452     steps=   74 RMS= 0.79844E-02 Markov E=    -120.408528394775     t=     2347.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.20009734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40922102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27655887     iterations=    18 aa    -0.106996       -0.421454        -2.65102    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88305595     iterations=    10 aa    -0.620633         2.11111       -0.565910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65331649     iterations=    20 aa    -0.300090        -2.32831        0.523893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04454430     iterations=     8 aa     0.258144       -0.928669         2.73469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50775722     iterations=    10 aa     -2.44992        0.444414        -2.17445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44691684     iterations=    15 aa     -3.20439       -0.293909E-01    -1.08050    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88305595     iterations=     8 aa     -2.32100       -0.716875         1.17326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30758313     iterations=     7 aa     0.401226        0.988661         1.16672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27655887     iterations=     9 aa     -1.24665         2.59112       -0.275395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34699373     iterations=    15 aa      1.28417         2.02485         1.40134    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88305595     iterations=    11 aa     0.131274         2.30410       -0.931005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02587344     iterations=    13 aa     -1.34147        -1.17123         1.11841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09799408     iterations=    12 aa      1.09571        0.673702        0.159342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73949673     iterations=    10 aa      2.15696       -0.344955        -1.04233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23609634     iterations=     9 aa    -0.592954        -1.27770       -0.315673    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27655887     iterations=    13 aa     -2.29447        -1.91319        0.440009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50775722     iterations=     9 aa      1.66814        -1.05169         1.51685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44691684     iterations=    24 aa      2.19330        -1.28308        0.569581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65331649     iterations=    12 aa     -2.26506       -0.714671       -0.628925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65331649     iterations=    15 aa     -1.44245        -1.77835       -0.407956E-01
guidesymopt> BEST orientation guidesym value     -20.88305595     for aa     0.1312737914         2.304101139       -0.9310054267     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3818825     RMS=    0.7984356070E-02
guidesymcheck> mean and sd:         0.4057572002        0.2847529439 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4535986712        0.3614751245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38669 E=    -119.751443950389     steps=  122 RMS= 0.71312E-02 Markov E=    -120.381882452452     t=     2347.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38670 E=    -119.468970357235     steps=  110 RMS= 0.70993E-02 Markov E=    -120.381882452452     t=     2347.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38671 E=    -119.464011454317     steps=   90 RMS= 0.75855E-02 Markov E=    -120.381882452452     t=     2347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38672 E=    -119.620922698943     steps=   76 RMS= 0.79048E-02 Markov E=    -120.381882452452     t=     2347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38673 E=    -119.852197451886     steps=  119 RMS= 0.76348E-02 Markov E=    -120.381882452452     t=     2348.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38674 E=    -119.125924563998     steps=  169 RMS= 0.77399E-02 Markov E=    -120.381882452452     t=     2348.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38675 E=    -119.518404811505     steps=  137 RMS= 0.72097E-02 Markov E=    -120.381882452452     t=     2348.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38676 E=    -119.379369716420     steps=  147 RMS= 0.54735E-02 Markov E=    -120.381882452452     t=     2348.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38677 E=    -119.779909649435     steps=  175 RMS= 0.78277E-02 Markov E=    -120.381882452452     t=     2348.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38678 E=    -119.846525000828     steps=  101 RMS= 0.61991E-02 Markov E=    -120.381882452452     t=     2348.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38679 E=    -120.381267217899     steps=   80 RMS= 0.69487E-02 Markov E=    -120.381882452452     t=     2348.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38680 E=    -119.730856856312     steps=  142 RMS= 0.58016E-02 Markov E=    -120.381267217899     t=     2348.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38681 E=    -118.913446845832     steps=   98 RMS= 0.78675E-02 Markov E=    -120.381267217899     t=     2348.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38682 E=    -120.382117452784     steps=   61 RMS= 0.44216E-02 Markov E=    -120.381267217899     t=     2348.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38683 E=    -119.048817768314     steps=   80 RMS= 0.63319E-02 Markov E=    -120.382117452784     t=     2348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38684 E=    -119.215366053183     steps=   92 RMS= 0.63193E-02 Markov E=    -120.382117452784     t=     2348.7
guidesymopt> initial guidesym value for identity orientation=    -20.16535616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72141634    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42443541     iterations=     8 aa    -0.116581        0.845785         1.83482    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72141634     iterations=    17 aa      1.60879         1.35700       -0.241231    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90917904     iterations=    11 aa      1.77429        -1.49781       -0.977541E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18540096     iterations=     8 aa     0.389608       -0.594480        0.513307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23735015     iterations=    12 aa      1.17051        -2.18493         1.51710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27911551     iterations=    13 aa    -0.115284        0.261045E-01    -1.59286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32072174     iterations=    11 aa      1.03235         2.15143        0.120498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26631780     iterations=    11 aa    -0.717218        0.157631         1.99232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90004277     iterations=     7 aa     0.665857       -0.412503       -0.888902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01720420     iterations=    15 aa    -0.710246         2.03615        0.372417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12534833     iterations=    10 aa     -1.66230        0.300857       -0.666743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72141634     iterations=    18 aa      2.26622        0.102450       -0.987562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40228224     iterations=    19 aa     -1.11026        -1.40259       -0.933415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49527825     iterations=     8 aa      1.91812        0.367181       -0.385040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85187032     iterations=    10 aa      1.04370       -0.304401         1.08099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40228224     iterations=    12 aa     -1.94133        0.306885         2.21392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40228224     iterations=    11 aa     -1.16409        -1.37202       -0.981796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99513095     iterations=     7 aa      1.09483       -0.749749       -0.986009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49972442     iterations=    13 aa     -1.85357        0.903474        0.194762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99513095     iterations=     6 aa     0.733310         1.32318         1.83374    
guidesymopt> BEST orientation guidesym value     -20.90917904     for aa      1.774289350        -1.497808064       -0.9775410484E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2153661     RMS=    0.6319298425E-02
guidesymcheck> mean and sd:         0.4257807793        0.3234494229 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4098215566        0.3209734811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5191210752        2.4019518541       -2.9273203764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38685 E=    -119.954730429551     steps=  100 RMS= 0.66352E-02 Markov E=    -119.215366053183     t=     2348.8
guidesymopt> initial guidesym value for identity orientation=    -19.87749501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30597128    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30597128     iterations=    20 aa      1.92828        -1.78684        -1.28382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92575721     iterations=     7 aa    -0.612914E-01    0.100090         1.21279    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30597128     iterations=     7 aa    -0.865579       -0.359572       -0.347389    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30597128     iterations=     9 aa      1.44046         1.69953        0.316660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70000689     iterations=    14 aa     -1.37198        -1.30696        -1.11907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18246118     iterations=     7 aa     -1.22990        0.689463        -2.18922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92652897     iterations=     7 aa     -1.18582       -0.158810         1.37432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77711764     iterations=    13 aa     -1.01417       -0.263775        0.107475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97743892     iterations=    10 aa    -0.192715       -0.110931        0.740444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72901621     iterations=     7 aa     0.395476E-01    -1.30563        -2.26636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68451995     iterations=     8 aa     -1.50321       -0.740689        -1.86178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92575721     iterations=     7 aa      2.97855       -0.899389        0.167011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64794423     iterations=     7 aa     0.547282         1.60370         2.04586    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39584330     iterations=     8 aa     -1.78323        -2.29433        -1.25199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78455424     iterations=    12 aa     -1.79062         2.08285        0.649643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81020340     iterations=     8 aa     -2.12430        0.963531        -1.43716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30597128     iterations=    14 aa      1.05523        -1.14692         3.05741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64542292     iterations=     7 aa    -0.425048         1.67861        0.539818    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.43009655     iterations=     9 aa     -1.63722        -2.21620       -0.411290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00099337     iterations=    15 aa     -1.75251        -1.47103        0.459415E-01
guidesymopt> BEST orientation guidesym value     -20.39584330     for aa     -1.783226936        -2.294325054        -1.251994558     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9547304     RMS=    0.6635208488E-02
guidesymcheck> mean and sd:         0.4951531911        0.4758216106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.5055110770        2.5055110770       -3.5190591480
guidesymcheck> mean and sd:         0.4941906900        0.4170532291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8641671753        3.5187046577       -2.1652466838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38686 E=    -119.955919825027     steps=   78 RMS= 0.76223E-02 Markov E=    -119.954730429551     t=     2348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38687 E=    -119.003204544213     steps=   89 RMS= 0.76464E-02 Markov E=    -119.955919825027     t=     2348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38688 E=    -119.831124412591     steps=   98 RMS= 0.63587E-02 Markov E=    -119.955919825027     t=     2349.0
guidesymopt> initial guidesym value for identity orientation=    -20.03503061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03666096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85036596     iterations=    11 aa      1.19215        -2.62005        0.949612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84704263     iterations=    11 aa     0.158154       -0.814214         1.05759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81689150     iterations=     9 aa      2.18208         1.19447        0.308970    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.10748524     iterations=    13 aa      1.61242         1.06220       -0.843429E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97616566     iterations=    13 aa    -0.592068         1.46621        0.966004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48779025     iterations=    18 aa    -0.204428        -1.13557        -1.54033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01220821     iterations=    10 aa     0.838303        0.780706       -0.600322E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66201523     iterations=     7 aa     -2.18936         1.48569       -0.153923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24969472     iterations=    12 aa    -0.672468        0.506858       -0.699490E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10748524     iterations=    16 aa      1.27700        -2.42990        -1.87675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11013874     iterations=     8 aa     -2.35557        0.265740       -0.835047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11013874     iterations=    19 aa      1.02238       -0.301288        -1.78543    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48779025     iterations=    12 aa     0.976980       -0.427391        0.874933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01220821     iterations=    10 aa     0.797319        -2.17438         1.35591    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48779025     iterations=    22 aa     -2.06462        0.716923        0.656107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03666096     iterations=    15 aa      2.86794         1.27557        0.214062E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89794446     iterations=    18 aa      1.84294         2.55819         1.12209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10748524     iterations=    11 aa     -1.30465        0.826937E-01    -1.22853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02985959     iterations=     8 aa      2.33788        0.711296         1.19363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97616566     iterations=    20 aa    -0.495448         1.48501        0.869482    
guidesymopt> BEST orientation guidesym value     -20.48779025     for aa     -2.064616708        0.7169227511        0.6561071658     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8311244     RMS=    0.6358677005E-02
guidesymcheck> mean and sd:         0.4541445417        0.3394271949 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7112150071        1.7112150071       -3.6939274790
guidesymcheck> mean and sd:         0.4842717430        0.3753390024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7378397067        3.4490547138       -3.6939274790
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38689 E=    -119.563493929765     steps=  117 RMS= 0.76178E-02 Markov E=    -119.831124412591     t=     2349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38690 E=    -118.249271988633     steps=   97 RMS= 0.70574E-02 Markov E=    -119.831124412591     t=     2349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38691 E=    -118.973648730708     steps=  135 RMS= 0.68362E-02 Markov E=    -119.831124412591     t=     2349.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38692 E=    -119.821498030446     steps=  114 RMS= 0.62908E-02 Markov E=    -119.831124412591     t=     2349.3
guidesymopt> initial guidesym value for identity orientation=    -19.57828933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35174929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14321631     iterations=    14 aa     0.768193        0.417637       -0.386948    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49025818     iterations=    13 aa    -0.332487        -1.13339        -1.85213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.45728444     iterations=     7 aa     0.260117        0.444189        -1.19538    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14321631     iterations=    10 aa     -1.25172        -1.91927        0.302058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35174929     iterations=    13 aa    -0.279694         2.41425         1.20636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85341839     iterations=     8 aa    -0.275393       -0.147913         1.38010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14321631     iterations=    10 aa     0.817952        0.331695       -0.597626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84109626     iterations=     6 aa     0.328038         1.36203       -0.475828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84109626     iterations=    16 aa     -2.32461       -0.299304        -1.93750    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84436356     iterations=    15 aa      1.28751        0.739899         1.45608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84989298     iterations=    17 aa      1.31375        -1.17654        -1.06998    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49025818     iterations=    18 aa      1.85538         1.96009        -1.46808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78626996     iterations=     5 aa     -2.04594        0.655272E-01    -2.02982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03169772     iterations=    17 aa      1.31623       -0.513531        -2.01082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35174929     iterations=     5 aa     0.114260         2.34332         1.05585    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49025818     iterations=    10 aa    -0.783660         2.02846       -0.430918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14321631     iterations=     9 aa     0.512688        0.710961        0.451775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35174929     iterations=    11 aa    -0.984563       -0.278801       -0.537181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03169772     iterations=    14 aa     -2.04653       -0.383746       -0.760853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02774015     iterations=    11 aa     0.779667         1.10040        -2.32577    
guidesymopt> BEST orientation guidesym value     -20.49025818     for aa    -0.7836603025         2.028458877       -0.4309179759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8214980     RMS=    0.6290787723E-02
guidesymcheck> mean and sd:         0.4652215324        0.3750695724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.8820809428        1.8820809428       -2.7003191210
guidesymcheck> mean and sd:         0.4803231883        0.4093476528 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.8688512687        2.7998070880       -3.3519202982
      23        2.0406654152        3.0264107510       -2.8108378815
guidesymcheck> suggest replacing atom       23 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38693 E=     -120.0785286142 steps=   87 RMS= 0.65883E-02                               t=     2349.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38694 E=     -118.8215544976 steps=   85 RMS= 0.61973E-02                               t=     2349.4
guidesymcheck> new minimum improves the energy from     -119.8214980     to     -120.0785286    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38695 E=    -118.901526526417     steps=  186 RMS= 0.70151E-02 Markov E=    -120.078528614200     t=     2349.5
guidesymopt> initial guidesym value for identity orientation=    -19.92592326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44130417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23605996     iterations=    13 aa      1.21713       -0.910703         1.42988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39209235     iterations=    13 aa    -0.721749        0.453939        0.190733    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44130417     iterations=     7 aa      1.18877        0.448392         2.15812    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48247689     iterations=    13 aa     -1.96539       -0.528271       -0.698005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44130417     iterations=    11 aa     -1.20985       -0.976513        -2.82467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20663534     iterations=    12 aa    -0.448125E-01   -0.373649         2.75366    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48247689     iterations=     9 aa     0.417915         1.13084        0.726890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20663534     iterations=    14 aa    -0.239682        0.156750        -1.27715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36395209     iterations=    17 aa     0.502688        -1.14099         2.32296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88502206     iterations=     9 aa     -1.02435         1.86156        -1.16261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23067394     iterations=    13 aa    -0.369738       -0.515760       -0.455506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36395209     iterations=    12 aa    -0.883524       -0.385117       -0.533058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19384795     iterations=     9 aa     -1.51916        0.970718E-01   -0.720952E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00995158     iterations=    12 aa      1.31029        0.966715E-01    0.905703E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54440247     iterations=    13 aa    -0.914906        0.940560         2.98340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20663534     iterations=    10 aa      1.92288        -2.25660       -0.319032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36395209     iterations=     6 aa     -1.06080        0.211616        -1.64087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10547026     iterations=    21 aa     0.463872        -1.55631        0.230767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99649601     iterations=    10 aa     -1.01837        0.612237       -0.178848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19384795     iterations=    13 aa    -0.670903        -1.75827         1.85940    
guidesymopt> BEST orientation guidesym value     -20.54440247     for aa    -0.9149058757        0.9405599600         2.983403846     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0785286     RMS=    0.7015136709E-02
guidesymcheck> mean and sd:         0.5006480744        0.3774953658 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5062319651        0.3975354380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38696 E=    -119.678376234397     steps=   80 RMS= 0.59621E-02 Markov E=    -120.078528614200     t=     2349.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38697 E=    -119.241014419820     steps=  179 RMS= 0.69926E-02 Markov E=    -120.078528614200     t=     2349.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38698 E=    -119.301238238678     steps=   88 RMS= 0.69561E-02 Markov E=    -120.078528614200     t=     2349.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38699 E=    -119.892661642551     steps=  156 RMS= 0.68471E-02 Markov E=    -120.078528614200     t=     2349.8
guidesymopt> initial guidesym value for identity orientation=    -19.97639013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64048848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71676631     iterations=    16 aa     -1.04071        0.524359         2.19742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71676631     iterations=     8 aa     0.807892E-02    0.920545        0.169386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64048848     iterations=    13 aa    -0.328267E-01    0.954631        -1.53939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34657093     iterations=    14 aa     -1.33541        -1.39094        0.303682E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06325971     iterations=     7 aa      1.91456        -2.10263       -0.246962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05480127     iterations=    12 aa      1.78171         1.12296        -1.47664    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33505946     iterations=    16 aa    -0.482013       -0.832843        0.653592    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64048848     iterations=    18 aa      1.93292        -1.22884        0.150503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92249137     iterations=    10 aa     -2.23906       -0.638725E-01    0.234638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93841943     iterations=    21 aa    -0.129764       -0.277852        0.451692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27501655     iterations=     9 aa    -0.740312       -0.122033        -2.10582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49918258     iterations=     9 aa     0.138584        -2.50055        0.871579    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64048848     iterations=    12 aa     0.548425         1.02360        -2.48571    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64048848     iterations=    11 aa      2.30455       -0.439259        0.533933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00227449     iterations=     7 aa      1.45208       -0.870782        -1.57384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04730242     iterations=    10 aa     -1.22692        0.497150       -0.350716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10818857     iterations=     9 aa      1.06684        -2.34071        -1.70842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27454473     iterations=    11 aa     -1.47918       -0.572106        0.631500    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64048848     iterations=    15 aa    -0.372878        0.797480       -0.791672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08713295     iterations=    10 aa     0.818967        -1.17180        -1.42922    
guidesymopt> BEST orientation guidesym value     -20.64048848     for aa    -0.3282673783E-01    0.9546309047        -1.539389297     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8926616     RMS=    0.6847125518E-02
guidesymcheck> mean and sd:         0.4912551946        0.4206499423 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8253652386        1.8253652386       -3.5794585506
guidesymcheck> mean and sd:         0.4479580689        0.3455804879 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38700 E=    -119.734073430602     steps=  171 RMS= 0.68042E-02 Markov E=    -119.892661642551     t=     2350.0
guidesymopt> initial guidesym value for identity orientation=    -20.27261927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54117467    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86115460     iterations=    11 aa      2.13784        -1.08962        0.312737    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86115460     iterations=    13 aa     -1.36949        -2.37180        -1.05966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25209956     iterations=    10 aa     -1.67834         1.56453       -0.545288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25209956     iterations=    11 aa     -1.97253        -1.36481        0.872867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25209956     iterations=     8 aa    -0.618047         2.42892        -1.07627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38527910     iterations=     7 aa      1.11154         1.95805        0.147215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40024058     iterations=     9 aa     -1.54857       -0.268511        0.346175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39130236     iterations=    11 aa     -1.39495       -0.771879E-01    0.712195E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38527910     iterations=    10 aa      2.47887       -0.717860        -1.15310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19316206     iterations=     7 aa      2.26863        -1.89103       -0.241509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10177399     iterations=     9 aa      1.37868        0.964286        0.499804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36142257     iterations=    14 aa     0.353455       -0.534842         1.79547    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86115460     iterations=    10 aa      2.50093       -0.818945E-01    0.699744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82690774     iterations=    11 aa     -2.29374       -0.604489         1.06331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30334052     iterations=     8 aa    -0.146465       -0.962616        0.499060    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86115460     iterations=    10 aa     0.367515        0.885298        -2.18722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35242120     iterations=    10 aa     -2.31309       -0.420127        -1.27251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19316206     iterations=     7 aa     0.150479E-01   -0.377169         3.10988    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86115460     iterations=    12 aa     0.355228        -2.43345       -0.578542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42676158     iterations=     7 aa      1.35040         1.29269        -1.80911    
guidesymopt> BEST orientation guidesym value     -20.86115460     for aa     -1.369494019        -2.371802803        -1.059659586     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7340734     RMS=    0.6804162282E-02
guidesymcheck> mean and sd:         0.4689639995        0.4519803907 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.9006957710        1.9006957710       -2.5006581035
      34        2.0471259860        2.0471259860       -3.6440689139
guidesymcheck> suggest replacing atom       34 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38701 E=     -118.8815440710 steps=   60 RMS= 0.75570E-02                               t=     2350.0
guidesymcheck> suggest replacing atom       47 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38702 E=     -119.4568438386 steps=   85 RMS= 0.64182E-02                               t=     2350.1
guidesymcheck> mean and sd:         0.4665938008        0.4444742632 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8136843916        3.8608103776       -3.2969670347
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38703 E=    -119.643741387078     steps=   79 RMS= 0.78961E-02 Markov E=    -119.734073430602     t=     2350.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38704 E=    -119.585366328469     steps=   76 RMS= 0.55913E-02 Markov E=    -119.734073430602     t=     2350.2
guidesymopt> initial guidesym value for identity orientation=    -20.18916713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37795391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07288607     iterations=     7 aa      1.32941        0.752626        -2.35834    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35346804     iterations=    19 aa      2.43794       -0.669537        -1.04620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21366514     iterations=    12 aa    -0.214760        -2.47465        0.778427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11708452     iterations=    14 aa      1.33722        -2.10453        0.632696    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37795391     iterations=    14 aa    -0.575046         2.96277        0.732392E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35346804     iterations=    15 aa    -0.913255       -0.185687        -1.13457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21366514     iterations=    11 aa     0.841351       -0.709532        -2.52343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80495735     iterations=     6 aa    -0.944272         1.73606        -2.05402    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.37795391     iterations=    10 aa    -0.206391        -3.26588       -0.261867E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91702993     iterations=    12 aa    -0.151030        0.803730        -1.12685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25490884     iterations=    19 aa     0.438731        -1.39995         2.38915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00492986     iterations=    12 aa     0.219754       -0.304363        0.779427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80495735     iterations=     7 aa     -1.53639        0.942842E-01   -0.573126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21366514     iterations=    10 aa     -1.05424        -2.13335        0.444216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37795391     iterations=     9 aa      1.26296         2.73592       -0.488228E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07288607     iterations=     6 aa     -1.46815        -1.72399        -1.22855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98610140     iterations=    10 aa    -0.346737        -1.56034        -2.26939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06166456     iterations=    15 aa     -2.16939       -0.762721        0.643299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95580612     iterations=     8 aa    -0.965226        -1.97012         2.00944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48924510     iterations=     7 aa     0.882010       -0.469316        0.475122    
guidesymopt> BEST orientation guidesym value     -20.91702993     for aa    -0.1510301364        0.8037298366        -1.126851997     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5853663     RMS=    0.5591320707E-02
guidesymcheck> mean and sd:         0.4296031204        0.4090862556 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.0890670673        2.0890670673       -3.4813800034
guidesymcheck> mean and sd:         0.3984123750        0.3720383306 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.5179179729        3.1431313084       -3.3080588521
      47        1.7450873483        3.1418937756       -3.0704677809
      16        1.8160466790        3.9051137463       -3.4813800034
guidesymcheck> suggest replacing atom       16 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38705 E=     -119.7346270814 steps=   85 RMS= 0.52870E-02                               t=     2350.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38706 E=     -118.9944178000 steps=   78 RMS= 0.77162E-02                               t=     2350.3
guidesymcheck> new minimum improves the energy from     -119.5853663     to     -119.7346271    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38707 E=    -119.004484099609     steps=  162 RMS= 0.52803E-02 Markov E=    -119.734627081443     t=     2350.4
guidesymopt> initial guidesym value for identity orientation=    -20.25560958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39991962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24228886     iterations=     8 aa      1.65740       -0.765657         1.46737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34529191     iterations=    11 aa    -0.482759         1.88690        -1.88869    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47237447     iterations=    10 aa      1.16650        0.461835        -1.62638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06815397     iterations=     8 aa     -1.52605        -1.36100         1.16830    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82230004     iterations=    13 aa     0.282914        -2.44494       -0.595629    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13542654     iterations=     9 aa     -1.84026        0.840932         1.40920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97064224     iterations=     7 aa    -0.823844         1.41343        -1.08049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13542654     iterations=     6 aa      1.18259       -0.922717         1.29738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19216632     iterations=    18 aa    -0.512393        -3.11188       -0.407841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39839450     iterations=    17 aa    -0.741410       -0.461455       -0.690871    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82230004     iterations=    13 aa    -0.830642        0.810962E-01     1.35595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04174132     iterations=     8 aa      1.01952         1.24099        0.798438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34309570     iterations=    14 aa     -2.25507       -0.703657       -0.650144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37305013     iterations=    10 aa     -2.19547       -0.485224        -1.79114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20911949     iterations=    10 aa    -0.252898         1.38140        -1.90933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37305013     iterations=     9 aa    -0.107437E-01     1.36747        0.432490E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86853310     iterations=    11 aa    -0.407252         2.22697       -0.763113    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86853310     iterations=    14 aa     -1.01673         1.93944       -0.433202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34309570     iterations=     8 aa     0.578957        0.649563       -0.177086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04174132     iterations=    10 aa      1.59153       -0.195833       -0.780864    
guidesymopt> BEST orientation guidesym value     -20.86853310     for aa    -0.4072524169         2.226969234       -0.7631126039     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7346271     RMS=    0.5280272050E-02
guidesymcheck> mean and sd:         0.4774502910        0.4278661815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.8301636510        2.8301636510       -2.4847421588
guidesymcheck> mean and sd:         0.4449431865        0.3360199590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8031860769        2.1489216665       -3.6494781881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38708 E=    -119.872601887849     steps=  152 RMS= 0.68087E-02 Markov E=    -119.734627081443     t=     2350.5
guidesymopt> initial guidesym value for identity orientation=    -19.67595247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39284602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78825962     iterations=    13 aa     -1.09044         1.39839       -0.931558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90689942     iterations=     7 aa    -0.138707        0.554921E-01    0.239398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82441899     iterations=     9 aa    -0.265900        -3.03483       -0.455283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60108785     iterations=    10 aa     0.531863       -0.788243        0.857069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90689942     iterations=    16 aa     0.399818E-01     3.20421        0.211310    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39284602     iterations=    16 aa    -0.987598        -1.00803         2.57281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90701507     iterations=    12 aa     -2.26447        0.111370         1.79481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.51644633     iterations=    18 aa     -1.01834        -1.30524       -0.408423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79913737     iterations=     7 aa     0.719532         1.21837         1.04671    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.39284602     iterations=    14 aa     -1.10100       -0.274667         1.63399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14446262     iterations=     7 aa     -1.68472        -2.37534         1.51562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91096815     iterations=    12 aa     -1.27846         1.09576        -1.07455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08066828     iterations=    10 aa     -1.00357        -2.24850        0.309294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91096815     iterations=    12 aa      1.17446         1.26200         1.28265    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.39284602     iterations=    13 aa      1.35408         2.58079         1.56351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90689942     iterations=     9 aa    -0.155161        0.159813E-02    0.978496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13138860     iterations=    13 aa    -0.624530E-01    0.954410         1.39083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08066828     iterations=    19 aa     0.626131        0.343889       -0.574236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89668723     iterations=     7 aa      2.34380        -1.18870       -0.775635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05261726     iterations=    17 aa     -1.37800       -0.812763        -2.83714    
guidesymopt> BEST orientation guidesym value     -20.39284602     for aa    -0.9875976485        -1.008033927         2.572810539     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8726019     RMS=    0.6808688667E-02
guidesymcheck> mean and sd:         0.4732796001        0.4324507462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.6047708565        2.6047708565       -3.0830185672
guidesymcheck> mean and sd:         0.4657695569        0.3972570637 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8018843364        1.9111063579       -3.5242762228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38709 E=    -118.769229330766     steps=  100 RMS= 0.75439E-02 Markov E=    -119.872601887849     t=     2350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38710 E=    -119.031329499522     steps=  100 RMS= 0.75247E-02 Markov E=    -119.872601887849     t=     2350.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38711 E=    -119.455734561960     steps=   83 RMS= 0.79986E-02 Markov E=    -119.872601887849     t=     2350.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38712 E=    -120.191372422758     steps=  113 RMS= 0.67892E-02 Markov E=    -119.872601887849     t=     2350.8
guidesymopt> initial guidesym value for identity orientation=    -19.38056465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55147482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92898916     iterations=     6 aa    -0.132437        -1.11105         1.40906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98060876     iterations=    13 aa     -2.37531        0.650137E-02   -0.780229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51709716     iterations=    10 aa     0.186131        -1.56325        0.105532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81700240     iterations=    10 aa      1.09145        0.263475         1.79086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.46035434     iterations=    11 aa     -1.01941         1.32958         1.49609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61815658     iterations=    19 aa     -1.90697        -1.72600         1.03971    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.61815658     iterations=     9 aa     0.731315       -0.435522       -0.304515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46035434     iterations=     9 aa     -1.40638         1.13070         1.84103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.45714436     iterations=    11 aa     0.245612        0.862236       -0.176888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50481391     iterations=     6 aa     -2.38784         2.10538        0.167303    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03016141     iterations=    10 aa      1.06482       -0.537881         1.14964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98060876     iterations=    13 aa     -1.84921        -1.28458       -0.155355    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55147482     iterations=     6 aa    -0.817013        0.489104        0.363102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.48866091     iterations=    10 aa     0.780776         1.54999        0.550884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72239765     iterations=     9 aa     -1.34017        -1.09342         1.09850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.32432205     iterations=     9 aa     0.903548        -1.89430        -1.12818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.45379350     iterations=    13 aa    -0.601693E-01    0.161465        0.101587    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55147482     iterations=     8 aa    -0.520514        0.802494       -0.479234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61815658     iterations=    23 aa     0.694735        0.861710         2.34129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.28899579     iterations=     9 aa      1.56797       -0.194638        -1.15266    
guidesymopt> BEST orientation guidesym value     -20.55147482     for aa    -0.8170132407        0.4891037667        0.3631015511     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1913724     RMS=    0.6789220190E-02
guidesymcheck> mean and sd:         0.3829645895        0.2984853356 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.4037941761        1.4037941761       -3.5742083448
      16        1.6155045302        1.6155045302       -3.2724289625
guidesymcheck> suggest replacing atom       16 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38713 E=     -119.6248692257 steps=   64 RMS= 0.74680E-02                               t=     2350.9
guidesymcheck> suggest replacing atom       27 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38714 E=     -119.1671318903 steps=   71 RMS= 0.69504E-02                               t=     2350.9
guidesymcheck> mean and sd:         0.3848687482        0.2945125734 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6193115824        1.8309798467       -3.0443365246
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38715 E=    -119.576789938149     steps=  129 RMS= 0.64973E-02 Markov E=    -120.191372422758     t=     2351.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38716 E=    -119.382783069262     steps=   93 RMS= 0.62925E-02 Markov E=    -120.191372422758     t=     2351.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38717 E=    -120.190993666720     steps=   80 RMS= 0.68377E-02 Markov E=    -120.191372422758     t=     2351.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38718 E=    -119.535414415253     steps=   86 RMS= 0.67924E-02 Markov E=    -120.190993666720     t=     2351.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38719 E=    -120.357283598088     steps=   95 RMS= 0.71327E-02 Markov E=    -120.190993666720     t=     2351.2
guidesymopt> initial guidesym value for identity orientation=    -19.62210013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23224161    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46035409     iterations=    12 aa    -0.573880        0.652347       -0.273173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.40855284     iterations=    11 aa     0.473147        -1.41336        -1.62703    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.36696083     iterations=     8 aa     0.866381        -1.30514       -0.762056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03728483     iterations=    15 aa     0.439873        -1.26114         2.16687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76798966     iterations=    12 aa      1.22973         1.22529         1.46184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85802389     iterations=     7 aa     -1.04432       -0.440882E-01    -1.45197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01867040     iterations=     9 aa    -0.138566        -1.14109        -1.70564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76798966     iterations=     8 aa      1.34002       -0.804900       -0.602570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78523754     iterations=     9 aa      2.37923        -2.01673        0.623796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79304114     iterations=    15 aa      1.09314         1.56766       -0.446447E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54288715     iterations=    12 aa     0.652113        -1.65849       -0.375417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11574779     iterations=     9 aa     0.933338        0.282515       -0.588975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01867040     iterations=    20 aa     0.330208       -0.983652       -0.908498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03728483     iterations=    13 aa      1.97718        0.748814       -0.385503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.51220339     iterations=    16 aa      1.36715        0.506247       -0.473541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03728483     iterations=     8 aa      1.71933         1.19188       -0.918424E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70541436     iterations=    10 aa    -0.615789E-01   -0.343486E-01     1.85623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64181299     iterations=    34 aa    -0.775832       -0.100549         2.75374    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.46035409     iterations=     7 aa      1.61329        -1.60696       -0.840804E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46035409     iterations=    22 aa    -0.768414        -2.47073        -1.10065    
guidesymopt> BEST orientation guidesym value     -20.46035409     for aa    -0.7684135999        -2.470731450        -1.100648943     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3572836     RMS=    0.7132672656E-02
guidesymcheck> mean and sd:         0.4205470871        0.3306588475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6970933932        1.6970933932       -3.0400166091
guidesymcheck> mean and sd:         0.4356053208        0.3495981482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8161667249        2.0279741762       -2.8138740082
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38720 E=    -118.926204023821     steps=  117 RMS= 0.79079E-02 Markov E=    -120.357283598088     t=     2351.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38721 E=    -120.039823188883     steps=   83 RMS= 0.57165E-02 Markov E=    -120.357283598088     t=     2351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38722 E=    -119.157008837483     steps=  155 RMS= 0.76751E-02 Markov E=    -120.357283598088     t=     2351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38723 E=    -120.092001788304     steps=   67 RMS= 0.57541E-02 Markov E=    -120.357283598088     t=     2351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38724 E=    -119.822191829153     steps=   70 RMS= 0.59644E-02 Markov E=    -120.357283598088     t=     2351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38725 E=    -119.506150635008     steps=  128 RMS= 0.67745E-02 Markov E=    -120.357283598088     t=     2351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38726 E=    -119.886784979085     steps=   79 RMS= 0.72336E-02 Markov E=    -120.357283598088     t=     2351.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38727 E=    -119.189986341817     steps=  123 RMS= 0.59712E-02 Markov E=    -120.357283598088     t=     2351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38728 E=    -120.535093906406     steps=   95 RMS= 0.48955E-02 Markov E=    -120.357283598088     t=     2351.8
guidesymopt> initial guidesym value for identity orientation=    -19.63920892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31707851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.44139665     iterations=    13 aa     -1.36556       -0.472432        0.168929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97592158     iterations=    10 aa    -0.902974        -1.15659        -1.86710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23194536     iterations=    13 aa     0.880572         2.12696        -1.26053    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31707851     iterations=    17 aa      2.11835        0.504457       -0.602287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02240105     iterations=     8 aa     -1.04436       -0.772889       -0.474062E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47081047     iterations=    12 aa     -1.64423        0.489894       -0.716331    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74794580     iterations=    11 aa    -0.876740E-01    0.271706E-01   -0.942314E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43760549     iterations=     8 aa    -0.807905        0.304114        0.557180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87475785     iterations=     7 aa      1.10476        -2.43729        0.752065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23194536     iterations=    11 aa    -0.701537         1.92489       -0.409515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31707851     iterations=    18 aa      2.25181       -0.292933E-01   -0.873509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81630214     iterations=    11 aa     -2.86309        0.469700       -0.527131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31707851     iterations=    11 aa      1.06539        -1.12492         2.75391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31707851     iterations=    21 aa      1.25427         1.71545        0.227780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04081308     iterations=    18 aa     0.746247        0.592620        0.135670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23194536     iterations=     8 aa     -1.97956        0.692778        0.695444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23194536     iterations=    12 aa    -0.250651        -1.23305        -1.54572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71253695     iterations=    16 aa      1.88936       -0.401295E-01    -1.96132    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80790439     iterations=    12 aa     0.370520         2.07831        -1.41989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71253695     iterations=    12 aa      2.16602       -0.735731         2.11392    
guidesymopt> BEST orientation guidesym value     -20.43760549     for aa    -0.8079046301        0.3041141967        0.5571795384     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5350939     RMS=    0.4895508768E-02
guidesymcheck> mean and sd:         0.4298238144        0.3119667862 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440759279        0.3378173199 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38729 E=    -118.815490733866     steps=  111 RMS= 0.52938E-02 Markov E=    -120.535093906406     t=     2351.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38730 E=    -119.413015435414     steps=   86 RMS= 0.62772E-02 Markov E=    -120.535093906406     t=     2352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38731 E=    -119.813307817630     steps=  111 RMS= 0.62252E-02 Markov E=    -120.535093906406     t=     2352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38732 E=    -119.847560004017     steps=   64 RMS= 0.71814E-02 Markov E=    -120.535093906406     t=     2352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38733 E=    -120.055057450585     steps=   96 RMS= 0.78334E-02 Markov E=    -120.535093906406     t=     2352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38734 E=    -119.395174302021     steps=   85 RMS= 0.68437E-02 Markov E=    -120.535093906406     t=     2352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38735 E=    -119.532621146406     steps=   90 RMS= 0.60270E-02 Markov E=    -120.535093906406     t=     2352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38736 E=    -119.490100400048     steps=  116 RMS= 0.67133E-02 Markov E=    -120.535093906406     t=     2352.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38737 E=    -120.653770665354     steps=   65 RMS= 0.72503E-02 Markov E=    -120.535093906406     t=     2352.3
guidesymopt> initial guidesym value for identity orientation=    -19.64538556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35070463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95458569     iterations=    10 aa     0.683926        -2.56885        0.690884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67769768     iterations=     5 aa      1.50821        -1.80330         1.11639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64236059     iterations=    11 aa    -0.991123E-01   -0.160343        -1.60101    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35070463     iterations=     9 aa     -1.56089         2.11407         1.45218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15739187     iterations=    10 aa    -0.247945        -2.33458        0.619502    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.35070463     iterations=    13 aa    -0.798023       -0.635589       -0.194306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30961336     iterations=     8 aa    -0.852971       -0.759272       -0.157123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24634398     iterations=    11 aa      1.05289         2.09970        -1.35918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66101305     iterations=     8 aa      1.03215       -0.755064         2.24377    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41008536     iterations=    24 aa    -0.822126        0.265349         1.02174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35070463     iterations=     6 aa    -0.309560        -1.01167        0.899714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08942594     iterations=    13 aa     -1.32324        -1.11164         1.27191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24634398     iterations=    18 aa      1.69183         1.88841        -1.58272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88699770     iterations=    10 aa     -1.90044        0.774409         1.66367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18525826     iterations=    11 aa     -2.17926         1.02510        -1.09475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60768913     iterations=    11 aa    -0.161656E-01    -1.70207       -0.623130    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30961336     iterations=    13 aa     0.518915        -1.29538         1.97331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18525826     iterations=     8 aa     0.323530         1.00157         1.23638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35070463     iterations=     7 aa      1.93063        0.940322       -0.383831    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51265042     iterations=    11 aa    -0.571756        0.594508       -0.265334    
guidesymopt> BEST orientation guidesym value     -20.51265042     for aa    -0.5717564116        0.5945079410       -0.2653335683     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6537707     RMS=    0.7250287384E-02
guidesymcheck> mean and sd:         0.4130143442        0.2968207470 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4493028380        0.3624502701 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38738 E=    -120.159296549010     steps=  108 RMS= 0.65494E-02 Markov E=    -120.653770665354     t=     2352.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38739 E=    -119.897695303612     steps=  134 RMS= 0.44758E-02 Markov E=    -120.653770665354     t=     2352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38740 E=    -119.265950974308     steps=   93 RMS= 0.68318E-02 Markov E=    -120.653770665354     t=     2352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38741 E=    -119.401861592317     steps=  137 RMS= 0.69210E-02 Markov E=    -120.653770665354     t=     2352.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38742 E=    -119.061191949489     steps=   75 RMS= 0.75500E-02 Markov E=    -120.653770665354     t=     2352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38743 E=    -119.998808896169     steps=   91 RMS= 0.62892E-02 Markov E=    -120.653770665354     t=     2352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38744 E=    -120.219177154747     steps=  120 RMS= 0.60712E-02 Markov E=    -120.653770665354     t=     2352.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38745 E=    -119.717220617122     steps=   74 RMS= 0.76596E-02 Markov E=    -120.653770665354     t=     2352.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38746 E=    -120.175686373937     steps=   59 RMS= 0.76452E-02 Markov E=    -120.653770665354     t=     2352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38747 E=    -120.463012592665     steps=   68 RMS= 0.55521E-02 Markov E=    -120.653770665354     t=     2352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38748 E=    -119.091371201053     steps=   71 RMS= 0.68513E-02 Markov E=    -120.653770665354     t=     2353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38749 E=    -119.715567257048     steps=  147 RMS= 0.72752E-02 Markov E=    -120.653770665354     t=     2353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38750 E=    -119.588029765594     steps=  129 RMS= 0.62963E-02 Markov E=    -120.653770665354     t=     2353.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38751 E=    -119.137131247191     steps=  100 RMS= 0.44923E-02 Markov E=    -120.653770665354     t=     2353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38752 E=    -119.425206483882     steps=   99 RMS= 0.76405E-02 Markov E=    -120.653770665354     t=     2353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38753 E=    -120.393234114982     steps=  111 RMS= 0.53980E-02 Markov E=    -120.653770665354     t=     2353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38754 E=    -120.646994150217     steps=   58 RMS= 0.59227E-02 Markov E=    -120.653770665354     t=     2353.3
guidesymopt> initial guidesym value for identity orientation=    -19.62768970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35223627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61116290     iterations=     8 aa     0.494843         2.13208       -0.195303    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50927045     iterations=    10 aa     0.710192        -2.29418       -0.602925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87127317     iterations=     7 aa    -0.669699         1.60640        0.587351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20004169     iterations=     8 aa    -0.701720        -2.15583        0.754151    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92827535     iterations=     8 aa     0.803842       -0.512316        -2.86300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30772320     iterations=     8 aa     0.116877        -1.29097         1.45450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20004169     iterations=    21 aa     0.939250        0.311671       -0.480126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30772320     iterations=     9 aa    -0.344485        -1.15180        0.796017    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50927045     iterations=    14 aa      1.91754         2.05927         1.22116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95366045     iterations=     9 aa     -1.67189        -1.04450        -1.42133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61116290     iterations=    13 aa      1.04339       -0.556358         2.06176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63901177     iterations=    14 aa     -1.50824         1.20388       -0.959616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23042302     iterations=    12 aa     -1.26986        -1.07312        -2.66330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30772320     iterations=    12 aa    -0.838612       -0.810483       -0.106382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35223627     iterations=    12 aa     -1.10705       -0.178196E-01    -1.38566    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50927045     iterations=    23 aa      1.86087         2.14274         1.23489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20004169     iterations=    21 aa     0.870210        -1.11375        -2.64390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23042302     iterations=    15 aa      1.04180       -0.484364        0.775798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23042302     iterations=    16 aa     0.308950         2.17252        -1.02162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39802296     iterations=    16 aa     0.898489        0.851243        -2.82759    
guidesymopt> BEST orientation guidesym value     -20.50927045     for aa      1.860865221         2.142735129         1.234890187     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6469942     RMS=    0.5922690859E-02
guidesymcheck> mean and sd:         0.4479692778        0.3599518598 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4106341404        0.2958090909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38755 E=    -120.632662169234     steps=   73 RMS= 0.74217E-02 Markov E=    -120.646994150217     t=     2353.4
guidesymopt> initial guidesym value for identity orientation=    -19.65218015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34640439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13778458     iterations=    17 aa     -2.30787       -0.218680         1.50465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02900862     iterations=    18 aa     0.693844       -0.193416E-01    -1.35275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16524006     iterations=    19 aa     0.529949        -1.00426       -0.279214    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78580575     iterations=    11 aa     -1.80285        -2.35276       -0.508133E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48082012     iterations=    14 aa      2.30442       -0.399322        0.491867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33010446     iterations=    12 aa      1.10848       -0.758195E-01    -1.25024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19917967     iterations=    11 aa     0.493985         2.05868         2.11733    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48082012     iterations=    25 aa    -0.776507        0.368639        0.392357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91361168     iterations=    16 aa      1.73035         2.02040       -0.222017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80544860     iterations=     6 aa      2.18743        0.276637         2.00719    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78580575     iterations=     7 aa    -0.947196E-01    0.186695         1.85948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02900862     iterations=    16 aa      2.29579        -2.05994         1.00830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19917967     iterations=     6 aa      1.56629        0.211157        0.416967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33010446     iterations=    15 aa    -0.484908        -2.18134        0.843412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34640439     iterations=    12 aa     -1.18614        0.485037        -2.07830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78580575     iterations=     8 aa      1.56039        -2.60417        0.231431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08421414     iterations=    18 aa     0.234459        -1.06188        -1.09572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62376667     iterations=    11 aa     -1.70681        -1.72558         1.00081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34640439     iterations=    15 aa     0.444813E-01    -1.14877         1.49972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16524006     iterations=    22 aa      1.36069        0.914931         2.57958    
guidesymopt> BEST orientation guidesym value     -20.48082012     for aa    -0.7765065170        0.3686390276        0.3923568965     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6326622     RMS=    0.7421742142E-02
guidesymcheck> mean and sd:         0.4558292489        0.3365204442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4768732710        1.4768732710       -3.6000649793
guidesymcheck> mean and sd:         0.4465641441        0.3393715591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4843998155        1.5263890877       -3.0080833885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38756 E=    -120.627539744549     steps=   84 RMS= 0.51490E-02 Markov E=    -120.632662169234     t=     2353.5
guidesymopt> initial guidesym value for identity orientation=    -19.61819343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27523348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86002953     iterations=    22 aa     -1.35512        -1.32356        -1.13026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77168980     iterations=     8 aa     0.354946       -0.465669         1.89305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84931167     iterations=     6 aa     0.531506        -1.59064        0.146606    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.27523348     iterations=    24 aa     0.571207         2.03739        0.607616    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27523348     iterations=    14 aa     0.495633        -1.24041         2.02788    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66487557     iterations=     9 aa     -2.05920        0.570297E-01    -1.76445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04836369     iterations=    18 aa    -0.733627       -0.165976         1.79501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99791965     iterations=    19 aa     -1.84692        -2.03821         1.53001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02356738     iterations=     7 aa     0.782798       -0.924205        0.486171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05331964     iterations=     8 aa     -1.24652        -1.30493         1.40341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99225016     iterations=    11 aa     0.621350        0.128374        -1.04816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86002953     iterations=    11 aa     0.389339         1.35540       -0.456807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84931167     iterations=     6 aa    -0.348119E-01    -1.68808       -0.370288    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.27523348     iterations=    20 aa      2.21618       -0.371973E-01   -0.971729    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.39648049     iterations=    17 aa    -0.191988        -2.48971       -0.979360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81987821     iterations=    10 aa     0.379878       -0.167721        -2.55348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05331964     iterations=     9 aa    -0.915937        -1.73133         1.77378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27523348     iterations=    10 aa      1.93379        0.808836       -0.495246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27523348     iterations=    21 aa     0.348553E-01     2.19268        0.904110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82399606     iterations=     8 aa     -3.15466        0.182447        0.343150    
guidesymopt> BEST orientation guidesym value     -20.39648049     for aa    -0.1919875442        -2.489706562       -0.9793596274     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6275397     RMS=    0.5148970632E-02
guidesymcheck> mean and sd:         0.4422903769        0.3224663123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5483871451        1.5483871451       -3.0180862917
guidesymcheck> mean and sd:         0.4617248451        0.3289367130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4918538515        1.6924909968       -3.5919715402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38757 E=    -120.627721568226     steps=   72 RMS= 0.54227E-02 Markov E=    -120.627539744549     t=     2353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38758 E=    -120.091256290243     steps=   82 RMS= 0.76745E-02 Markov E=    -120.627721568226     t=     2353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38759 E=    -119.158587568407     steps=   70 RMS= 0.68032E-02 Markov E=    -120.627721568226     t=     2353.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38760 E=    -120.628260598108     steps=   63 RMS= 0.59591E-02 Markov E=    -120.627721568226     t=     2353.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38761 E=    -120.058772689220     steps=   61 RMS= 0.62249E-02 Markov E=    -120.628260598108     t=     2353.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38762 E=    -120.255213387903     steps=   81 RMS= 0.59990E-02 Markov E=    -120.628260598108     t=     2353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38763 E=    -119.042233619679     steps=  112 RMS= 0.78402E-02 Markov E=    -120.628260598108     t=     2353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38764 E=    -120.108008502690     steps=   66 RMS= 0.65940E-02 Markov E=    -120.628260598108     t=     2353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38765 E=    -119.178636390984     steps=   93 RMS= 0.59894E-02 Markov E=    -120.628260598108     t=     2353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38766 E=    -120.605863872178     steps=   66 RMS= 0.61918E-02 Markov E=    -120.628260598108     t=     2354.0
guidesymopt> initial guidesym value for identity orientation=    -19.54454638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20506514    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34876545     iterations=     9 aa    -0.323828E-01    -2.45026       -0.909913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17070934     iterations=     8 aa     0.689235        -2.40085        0.912576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20506514     iterations=    16 aa     0.299137        -1.26703         1.76364    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34876545     iterations=    19 aa     0.608776        -2.27299       -0.656899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20506514     iterations=    13 aa    -0.370810        -1.08501        0.787043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20506514     iterations=    11 aa      1.90756        0.795180       -0.506988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.51575395     iterations=     8 aa     -1.64681         1.56545       -0.609377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02509756     iterations=    18 aa    -0.517790         1.83239        -1.74062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86303564     iterations=     8 aa    -0.360008        -1.72946       -0.279312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99021572     iterations=    17 aa     0.500596       -0.950929       -0.412634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95797309     iterations=    18 aa      2.98185         2.53976       -0.128560    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83653418     iterations=    16 aa    -0.428844         1.41143        0.100542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20506514     iterations=    16 aa      1.61689         1.23351       -0.187322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86303564     iterations=     8 aa     -1.56357        0.666024         1.89833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63540431     iterations=    19 aa      1.67668         2.68091        0.158108    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.34876545     iterations=    18 aa    -0.961216       -0.570099         2.22340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20506514     iterations=    16 aa    -0.198055        -1.15976         1.07002    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.34876545     iterations=    16 aa     0.591174         1.06862        -2.56188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02509756     iterations=    11 aa    -0.558581        -2.02183         2.06473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83653418     iterations=    12 aa     -2.08480       -0.651788         2.39995    
guidesymopt> BEST orientation guidesym value     -20.34876545     for aa     0.5911739964         1.068624113        -2.561878276     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6058639     RMS=    0.6191821071E-02
guidesymcheck> mean and sd:         0.4561509626        0.3187374717 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4423464561        0.3147394241 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38767 E=    -118.201743687976     steps=  116 RMS= 0.57836E-02 Markov E=    -120.605863872178     t=     2354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38768 E=    -119.833831738131     steps=   87 RMS= 0.63241E-02 Markov E=    -120.605863872178     t=     2354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38769 E=    -119.364950341711     steps=  170 RMS= 0.59685E-02 Markov E=    -120.605863872178     t=     2354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38770 E=    -120.106723038991     steps=  237 RMS= 0.70597E-02 Markov E=    -120.605863872178     t=     2354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38771 E=    -119.216218726607     steps=  111 RMS= 0.75326E-02 Markov E=    -120.605863872178     t=     2354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38772 E=    -119.420363911951     steps=   72 RMS= 0.54567E-02 Markov E=    -120.605863872178     t=     2354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38773 E=    -119.782644852407     steps=   84 RMS= 0.68370E-02 Markov E=    -120.605863872178     t=     2354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38774 E=    -119.857774328758     steps=  107 RMS= 0.62789E-02 Markov E=    -120.605863872178     t=     2354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38775 E=    -119.810050689203     steps=   66 RMS= 0.75128E-02 Markov E=    -120.605863872178     t=     2354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38776 E=    -120.626605960706     steps=  103 RMS= 0.67193E-02 Markov E=    -120.605863872178     t=     2354.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.61990338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27031166    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40107814     iterations=    23 aa    -0.142771        0.964702        -1.41318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66924263     iterations=     8 aa      3.04753        0.589726        0.106781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82210345     iterations=    13 aa    -0.294071       -0.104538E-01    -2.59199    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57037301     iterations=     7 aa     -1.61995        -1.84541         1.08306    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27031166     iterations=     8 aa     0.746917        -1.20743         2.33581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80750896     iterations=     7 aa      1.30960        -1.30787         2.17516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27031166     iterations=    10 aa     0.325261        -1.22282         1.84629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66112790     iterations=     8 aa     0.653246        -1.66188         1.07138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09975844     iterations=     9 aa      1.91564        -2.09720         1.58570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66112790     iterations=     9 aa    -0.792869         1.43084         1.35523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98519928     iterations=     9 aa    -0.593045        -2.53186        0.466145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25903208     iterations=    12 aa      1.03773       -0.485691        -2.45737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27031166     iterations=     9 aa    -0.763818       -0.745379       -0.332552E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86456533     iterations=     9 aa     -1.75986       -0.992498        -1.46091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25903208     iterations=    12 aa     0.996121       -0.101838        -1.85692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82123401     iterations=    14 aa     0.273083        0.165654       -0.637299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98519928     iterations=     7 aa    -0.137484        0.715483         1.97535    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.40107814     iterations=    13 aa    -0.980573       -0.184158         1.57172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27031166     iterations=     9 aa    -0.443734       -0.994080        0.648071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25903208     iterations=    16 aa     0.379599E-01    -2.39553        0.691388    
guidesymopt> BEST orientation guidesym value     -20.40107814     for aa    -0.9805731821       -0.1841582637         1.571719086     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6266060     RMS=    0.6719265738E-02
guidesymcheck> mean and sd:         0.4523772592        0.3111178975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4184303834        1.4184303834       -3.5936821794
guidesymcheck> mean and sd:         0.4320224258        0.2990408032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4139069333        1.5661067934       -3.0149630361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38777 E=    -119.880672207208     steps=   85 RMS= 0.61629E-02 Markov E=    -120.626605960706     t=     2354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38778 E=    -120.628111023895     steps=   65 RMS= 0.50796E-02 Markov E=    -120.626605960706     t=     2354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38779 E=    -120.085008128199     steps=   54 RMS= 0.63333E-02 Markov E=    -120.628111023895     t=     2354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38780 E=    -119.124920523798     steps=  119 RMS= 0.67260E-02 Markov E=    -120.628111023895     t=     2354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38781 E=    -119.568386513238     steps=   92 RMS= 0.75543E-02 Markov E=    -120.628111023895     t=     2355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38782 E=    -119.874432494308     steps=   73 RMS= 0.65886E-02 Markov E=    -120.628111023895     t=     2355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38783 E=    -119.779526434605     steps=  159 RMS= 0.62006E-02 Markov E=    -120.628111023895     t=     2355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38784 E=    -120.628428808996     steps=   69 RMS= 0.42550E-02 Markov E=    -120.628111023895     t=     2355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38785 E=    -120.573829769115     steps=   65 RMS= 0.74688E-02 Markov E=    -120.628428808996     t=     2355.2
guidesymopt> initial guidesym value for identity orientation=    -19.46557350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14566727    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14566727     iterations=    13 aa     0.765144        -1.29762         2.28583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65877432     iterations=    16 aa    -0.119892       -0.198303        -1.14620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.31164298     iterations=     9 aa    -0.139639        0.244754        -1.46704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.47127016     iterations=    12 aa     0.906574E-01   -0.478072        0.167288E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85759813     iterations=    10 aa     0.701112         1.84733         2.02915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.33562176     iterations=     9 aa    -0.613475        -1.58304       -0.243346E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44955805     iterations=     8 aa     0.237736        0.366000        -2.35408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98021841     iterations=    11 aa    -0.559012        -1.18483        -1.55606    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.21714167     iterations=    11 aa     -1.01145       -0.655987         2.32351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78363481     iterations=     8 aa     0.268234        0.122425       -0.887858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78363481     iterations=     9 aa     -2.67226         1.48732       -0.431351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14566727     iterations=    10 aa     -1.04762       -0.493534       -0.591510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.52128170     iterations=    15 aa    -0.414837        0.457265        0.709901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08342356     iterations=    14 aa     0.930895        0.163995        -1.33591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.47645562     iterations=    15 aa     0.771385       -0.572093       -0.771503    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.21714167     iterations=     7 aa      2.24284         1.23464         1.18761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52128170     iterations=     9 aa    -0.295474        0.528993        0.269398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48872843     iterations=    15 aa     0.773023         2.40554       -0.402528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78363481     iterations=    15 aa     0.920660E-01    0.277031        0.744279    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.21714167     iterations=     8 aa    -0.938965        0.194198        0.922347    
guidesymopt> BEST orientation guidesym value     -20.21714167     for aa      2.242837540         1.234643769         1.187605068     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5738298     RMS=    0.7468836794E-02
guidesymcheck> mean and sd:         0.4468039890        0.3293524926 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5607339205        1.5607339205       -3.7732302104
       2        1.7495395455        1.7495395455       -3.3351781027
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38786 E=     -119.9737767369 steps=   41 RMS= 0.62954E-02                               t=     2355.2
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38787 E=     -119.3613588505 steps=   54 RMS= 0.77802E-02                               t=     2355.3
guidesymcheck> mean and sd:         0.4661503117        0.3234142481 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38788 E=    -119.418814713920     steps=  111 RMS= 0.59525E-02 Markov E=    -120.573829769115     t=     2355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38789 E=    -120.318896681408     steps=   79 RMS= 0.68833E-02 Markov E=    -120.573829769115     t=     2355.4
guidesymopt> initial guidesym value for identity orientation=    -19.59561261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26723713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04352198     iterations=    11 aa      1.83194        -2.48771        -1.68250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56872595     iterations=     9 aa     0.623806       -0.438520        -1.67235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90236213     iterations=     9 aa      1.38045       -0.669251       -0.549486    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62023820     iterations=    11 aa      1.27703       -0.913059         2.12139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77605756     iterations=     8 aa    -0.174804        -1.21811        -1.08660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11271612     iterations=     9 aa     -2.11169       -0.255081       -0.611513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74431297     iterations=    12 aa    -0.116695       -0.120055E-01    -1.68756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57362084     iterations=    10 aa      1.19072         2.45057        0.848636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87745531     iterations=    29 aa      1.15141        0.543005         2.26143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59433254     iterations=     8 aa     0.599427        -2.30000        -1.12385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81119068     iterations=    12 aa      1.38853         1.05018        -1.76735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16224077     iterations=     8 aa    -0.452059       -0.928204        0.618268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58136860     iterations=     7 aa      2.92667       -0.186097       -0.777866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92676457     iterations=    14 aa     -2.05128         1.81398        -1.15917    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38051839     iterations=    16 aa    -0.870629        0.176298        0.854311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11271612     iterations=     9 aa     0.944917        0.514919       -0.226419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78498169     iterations=     8 aa     0.462317        -1.68747        0.359007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56872595     iterations=    14 aa     0.336836        0.678340         1.62821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77605756     iterations=     5 aa     0.951068       -0.725687        0.783033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59433254     iterations=     8 aa     0.219525         1.39897        -2.52873    
guidesymopt> BEST orientation guidesym value     -20.38051839     for aa    -0.8706290572        0.1762979784        0.8543108117     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3188967     RMS=    0.6883330223E-02
guidesymcheck> mean and sd:         0.4580066085        0.3456968721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4980066228        1.4980066228       -3.6195231098
guidesymcheck> mean and sd:         0.4483926664        0.3375320618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38790 E=    -119.926097019671     steps=  152 RMS= 0.68724E-02 Markov E=    -120.318896681408     t=     2355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38791 E=    -119.646701096712     steps=   79 RMS= 0.70039E-02 Markov E=    -120.318896681408     t=     2355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38792 E=    -120.271800202341     steps=   76 RMS= 0.72705E-02 Markov E=    -120.318896681408     t=     2355.6
guidesymopt> initial guidesym value for identity orientation=    -19.73648983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31319112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66371456     iterations=    10 aa     -1.39335        0.833830       -0.228675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04061302     iterations=    16 aa     0.129119        -1.06086         1.13601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67211490     iterations=     9 aa    -0.165816       -0.887407       -0.228637    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31319112     iterations=    15 aa     0.438289        0.782116        0.294965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80603358     iterations=    17 aa     0.914113         2.27801        -1.73594    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32700919     iterations=     9 aa     -1.48748        -1.42055        0.121109    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32700919     iterations=    11 aa      1.15236        0.512109E-01    -1.10990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01499980     iterations=    13 aa      1.07321         1.26962        -1.40533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03956133     iterations=     7 aa      1.30585        0.400358       -0.719022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12443324     iterations=    19 aa    -0.406866        -2.90230       -0.541063E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12443324     iterations=     7 aa     0.208273        0.144543        -1.98700    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04061302     iterations=     8 aa      2.21441        0.582239       -0.912325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14962389     iterations=    14 aa      2.24132       -0.372908E-01   -0.914879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01499980     iterations=    10 aa      1.46896        -1.02816         1.14978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01499980     iterations=    14 aa     -2.19164        -1.38431         2.62460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.57530259     iterations=     9 aa    -0.440668       -0.649505         1.87557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01499980     iterations=    12 aa     -1.46662        -1.24327        -1.53680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22344974     iterations=    15 aa      1.85899        -1.28878        0.942095E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14962389     iterations=    12 aa     0.566644        -1.21072         2.19257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83647803     iterations=    20 aa     -2.15474        0.479672        0.577379    
guidesymopt> BEST orientation guidesym value     -20.32700919     for aa      1.152360424        0.5121087160E-01    -1.109901320     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2718002     RMS=    0.7270466907E-02
guidesymcheck> mean and sd:         0.4583711379        0.3699769970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5942514564        1.5942514564       -3.2333328441
guidesymcheck> mean and sd:         0.4644643316        0.3655711364 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7241202502        1.9775050822       -3.6808130539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38793 E=    -118.871232072315     steps=  100 RMS= 0.68792E-02 Markov E=    -120.271800202341     t=     2355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38794 E=    -118.955551906233     steps=  102 RMS= 0.71047E-02 Markov E=    -120.271800202341     t=     2355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38795 E=    -120.271904596585     steps=  122 RMS= 0.62729E-02 Markov E=    -120.271800202341     t=     2355.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38796 E=    -119.520515777730     steps=  138 RMS= 0.75709E-02 Markov E=    -120.271904596585     t=     2355.9
guidesymopt> initial guidesym value for identity orientation=    -19.70768333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51888893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17290388     iterations=    20 aa     0.823771        0.893684        -2.63085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16674786     iterations=     7 aa     0.597824         1.11131        -2.24825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16674786     iterations=    16 aa    -0.565211        0.803147       -0.263805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77737347     iterations=     9 aa      1.69548       -0.798761         1.69080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54457735     iterations=    10 aa     0.886851       -0.544459         1.84545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97029476     iterations=    12 aa     0.687390         1.89456         1.95105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23735142     iterations=    13 aa      1.92895         1.83059        -1.38117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16674786     iterations=     9 aa    -0.537417        0.824092       -0.328732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60164486     iterations=     8 aa      1.59166       -0.140219        0.880424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96364247     iterations=    10 aa      1.43993       -0.172315        -1.40336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23735142     iterations=    10 aa      1.05053       -0.192148         1.43849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33188661     iterations=     8 aa    -0.226881        -2.32023        0.890553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33188661     iterations=    11 aa     0.275247        0.992781         1.18165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98099265     iterations=    10 aa      1.76733        -1.23973        0.916583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33188661     iterations=    14 aa    -0.444141        -2.25263        0.793097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98099265     iterations=    16 aa     0.726755         1.00784        -1.47687    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51888893     iterations=    12 aa    -0.507928         2.32491         1.08933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.52288851     iterations=    12 aa     0.909359         2.31157         1.46420    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51888893     iterations=    16 aa    -0.894892       -0.472017       -0.553234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17290388     iterations=     7 aa    -0.272320        0.835038       -0.705920    
guidesymopt> BEST orientation guidesym value     -20.51888893     for aa    -0.5079283830         2.324912409         1.089331360     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5205158     RMS=    0.7570856565E-02
guidesymcheck> mean and sd:         0.4674107889        0.3124971249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7335449703        1.7335449703       -2.6519502667
guidesymcheck> mean and sd:         0.4560060054        0.2880666243 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38797 E=    -119.387575043604     steps=  147 RMS= 0.77539E-02 Markov E=    -119.520515777730     t=     2356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38798 E=    -119.131261549749     steps=   88 RMS= 0.78925E-02 Markov E=    -119.520515777730     t=     2356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38799 E=    -119.723261486014     steps=  132 RMS= 0.63594E-02 Markov E=    -119.520515777730     t=     2356.1
guidesymopt> initial guidesym value for identity orientation=    -19.89276062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84781043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82733799     iterations=    11 aa      1.10804       -0.766156         1.20858    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18166296     iterations=    13 aa     -1.55283       -0.122935         2.21555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55727872     iterations=    19 aa      2.26160        0.332321         1.04674    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55727872     iterations=    10 aa     -2.18181        -1.79526        -1.62861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44236355     iterations=    16 aa     0.733409        0.151769        -1.29328    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84781043     iterations=     8 aa      1.06009         1.89582        0.318125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98571999     iterations=     9 aa      1.24427       -0.965790         1.88322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26334201     iterations=    11 aa     0.772187       -0.304972        0.727592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76102709     iterations=     6 aa    -0.677304        -1.63177       -0.101227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55727872     iterations=    17 aa      2.06178         1.56320         1.48308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20103247     iterations=    15 aa     0.224093        -1.54234        0.168460    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84781043     iterations=    13 aa    -0.762180       -0.628946       -0.174643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38590176     iterations=    15 aa     -2.53883       -0.877337         1.24302    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84781043     iterations=    23 aa      2.19401        0.428175       -0.671156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76102709     iterations=    10 aa      1.60618        0.280796        -1.74403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38590176     iterations=    11 aa     -1.79173         1.41807        0.375954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82733799     iterations=     7 aa      1.09060       -0.782390         1.17944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98571999     iterations=     8 aa     -1.46567         1.48827         1.33408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85998248     iterations=     9 aa    -0.950618         1.14165       -0.708453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18166296     iterations=    21 aa     -1.48372        0.594105E-01     2.02961    
guidesymopt> BEST orientation guidesym value     -20.84781043     for aa      1.060085094         1.895821117        0.3181253629     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7232615     RMS=    0.6359435579E-02
guidesymcheck> mean and sd:         0.3901951498        0.2637336092 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4068971063        0.2850567374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38800 E=    -119.011099375445     steps=  108 RMS= 0.67487E-02 Markov E=    -119.723261486014     t=     2356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38801 E=    -118.764821665187     steps=  114 RMS= 0.69629E-02 Markov E=    -119.723261486014     t=     2356.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38802 E=    -119.877385541636     steps=   71 RMS= 0.78642E-02 Markov E=    -119.723261486014     t=     2356.3
guidesymopt> initial guidesym value for identity orientation=    -19.93823071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90543845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42770501     iterations=    16 aa     -1.05661        0.293738        0.864564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26580006     iterations=    19 aa     0.954437       -0.108282         1.71500    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90543845     iterations=     7 aa    -0.542826       -0.818919        0.391387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.53807121     iterations=     7 aa     0.838066        -2.41372        0.157238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23001639     iterations=    12 aa      1.79728        0.681031       -0.215958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.53807121     iterations=     6 aa     0.919430        0.111174        -3.02491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35959018     iterations=    19 aa    -0.549201        -2.21531        0.628918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26580006     iterations=    10 aa    -0.600715         2.24179       -0.283113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35959018     iterations=    11 aa     0.641870        0.680428        0.119134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12351101     iterations=     7 aa     0.236289        0.156403       -0.792288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42770501     iterations=    18 aa      2.25232        0.403433         1.07086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86600923     iterations=    14 aa      1.78356        0.917333E-01     1.15510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35959018     iterations=     8 aa     -2.11159       -0.758731       -0.446483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26580006     iterations=    12 aa     -1.71587         1.56538        0.297350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27013515     iterations=    17 aa     -2.24616        -1.53629         1.16691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42770501     iterations=    13 aa      2.11779       -0.405521        0.671139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27013515     iterations=    12 aa      1.49670         2.31474        -1.19512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26580006     iterations=    13 aa     -1.03011       -0.691160        -2.78357    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90543845     iterations=    12 aa      1.76568        -2.26220        -1.51335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04080982     iterations=    10 aa      2.19902        0.211072        -1.99023    
guidesymopt> BEST orientation guidesym value     -20.90543845     for aa    -0.5428255348       -0.8189187062        0.3913868825     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8773855     RMS=    0.7864215312E-02
guidesymcheck> mean and sd:         0.3969797827        0.2918104990 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.3523679324        1.3523679324       -3.6345955031
guidesymcheck> mean and sd:         0.3970547119        0.2893199694 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38803 E=    -118.587062619324     steps=  117 RMS= 0.66232E-02 Markov E=    -119.877385541636     t=     2356.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38804 E=    -119.977803654178     steps=   56 RMS= 0.59200E-02 Markov E=    -119.877385541636     t=     2356.5
guidesymopt> initial guidesym value for identity orientation=    -19.95932393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89858925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89858925     iterations=    19 aa      1.09293         1.88102        0.310136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08680232     iterations=    13 aa      1.07566        0.786792         1.96778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22349370     iterations=    14 aa     -1.87028        -1.42226        -1.50310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13600819     iterations=    10 aa     0.972702         1.62072       -0.435221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22349370     iterations=    10 aa    -0.503375         1.07581        0.187434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86048652     iterations=     8 aa     -2.19023        0.984326       -0.638779    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89858925     iterations=     9 aa    -0.414959E-01    -1.07500         1.38145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44317612     iterations=    13 aa     0.499111        0.802066        0.500681    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89858925     iterations=    10 aa     0.755461         2.07090        0.509047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22349370     iterations=    10 aa     0.211249E-01    -1.97950       -0.420107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44317612     iterations=    14 aa    -0.520190         1.09918         2.30326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30743542     iterations=     8 aa    -0.605955E-01   -0.951209        -1.61829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30743542     iterations=    16 aa    -0.206718       -0.975868        -1.88386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07173767     iterations=    12 aa      1.20627        -1.11435         1.35629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05778293     iterations=    11 aa     -1.66152        0.686113       -0.585797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00770939     iterations=    10 aa    -0.583596        -1.97425         1.93734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44317612     iterations=    11 aa     0.762306        0.543404       -0.230388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08680232     iterations=     7 aa     -1.85677        0.863993        0.641640E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86705493     iterations=     8 aa     -2.29271         1.46939        0.289645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04959955     iterations=    14 aa      2.48034        -1.64371       -0.489594    
guidesymopt> BEST orientation guidesym value     -20.89858925     for aa    -0.4149590731E-01    -1.074996297         1.381454004     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9778037     RMS=    0.5920040318E-02
guidesymcheck> mean and sd:         0.3910214232        0.2770756425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4708626933        1.4708626933       -3.6619967214
guidesymcheck> mean and sd:         0.4105946895        0.2990667245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38805 E=    -119.201993202041     steps=  143 RMS= 0.72244E-02 Markov E=    -119.977803654178     t=     2356.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38806 E=    -119.796921228665     steps=   75 RMS= 0.73803E-02 Markov E=    -119.977803654178     t=     2356.6
guidesymopt> initial guidesym value for identity orientation=    -20.38092084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20440098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45035067     iterations=    11 aa     0.214676        -1.50002        0.295724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71901175     iterations=     9 aa      2.24775        0.460088        0.950429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37408833     iterations=    13 aa    -0.803544         1.78628        -1.64427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71901175     iterations=    16 aa    -0.460527        0.943750       -0.867524    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20440098     iterations=     7 aa    -0.646368       -0.742373        0.148922    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20440098     iterations=     9 aa     0.370033         2.21957        0.712175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31701917     iterations=    10 aa     -2.38523       -0.850857       -0.693012    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20440098     iterations=     9 aa     -1.04493       -0.123247        -1.19826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47904791     iterations=    15 aa    -0.908435        0.809671        0.829723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58268903     iterations=     9 aa      1.93425       -0.540881       -0.822950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45817541     iterations=    14 aa      3.02626        0.562676       -0.712093E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37408833     iterations=    18 aa     0.603819        -1.75000        -1.87849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78649624     iterations=     8 aa      1.06878       -0.668061        -2.45947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45817541     iterations=    23 aa      2.95986        0.831412       -0.621741E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20440098     iterations=    23 aa    -0.612409       -0.772503        0.233478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54389482     iterations=     9 aa    -0.334117        -2.51678       -0.884496    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20440098     iterations=    16 aa     0.620984        -1.13502         2.32666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62449289     iterations=    20 aa      1.15823        0.212992         1.53321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31487260     iterations=     7 aa    -0.761210         2.63919       -0.258772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61099120     iterations=    11 aa     0.887366       -0.528256         1.01853    
guidesymopt> BEST orientation guidesym value     -21.20440098     for aa     -1.044932506       -0.1232466228        -1.198257370     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7969212     RMS=    0.7380349585E-02
guidesymcheck> mean and sd:         0.3813729343        0.3016556308 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6007214741        1.6007214741       -2.8035736779
guidesymcheck> mean and sd:         0.3925351336        0.3019418379 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38807 E=    -119.955945490134     steps=   95 RMS= 0.76358E-02 Markov E=    -119.796921228665     t=     2356.7
guidesymopt> initial guidesym value for identity orientation=    -20.25052657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37182340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05439035     iterations=    11 aa      1.50361         1.69786         1.59126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36320696     iterations=    15 aa    -0.712050        0.681768        0.726916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69640398     iterations=    15 aa     0.884845         2.31645        -1.31023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94998641     iterations=    10 aa     -2.59625       -0.987727       -0.784913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22856595     iterations=    12 aa      2.35085       -0.506445       -0.485831    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73005667     iterations=     9 aa     0.788504        0.501476       -0.472996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02514812     iterations=    11 aa     0.211010         2.81823        0.673468    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93371780     iterations=    12 aa    -0.686439         2.31365         1.13237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65058172     iterations=    17 aa     0.169139        0.988361        -1.96054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32089913     iterations=    19 aa      1.61145        -1.24013        0.638536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25074931     iterations=     5 aa     0.815084       -0.284530       -0.947139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65058172     iterations=    15 aa     0.711782        0.999374        -2.75496    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93371780     iterations=    12 aa      2.31398       -0.740866E-01   -0.930739    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93371780     iterations=    16 aa      1.20220         1.79167        0.200273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39629251     iterations=     9 aa     -1.11608         1.02703        -1.84626    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93371780     iterations=    10 aa      2.30551       -0.962044        -1.25921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06459804     iterations=    13 aa     0.165447       -0.954567        0.586077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44498923     iterations=     9 aa      1.38344        -1.92801         1.63765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58644014     iterations=    14 aa      1.09145       -0.198327        0.570413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65058172     iterations=     9 aa      2.42403        0.143423        0.732885    
guidesymopt> BEST orientation guidesym value     -20.93371780     for aa      2.313982460       -0.7408656438E-01   -0.9307388489     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9559455     RMS=    0.7635771580E-02
guidesymcheck> mean and sd:         0.4206358000        0.2982987830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4204543443        0.3119489529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5032900171        2.3190217425       -3.1009949227
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38808 E=    -120.263573718734     steps=  157 RMS= 0.66356E-02 Markov E=    -119.955945490134     t=     2356.9
guidesymopt> initial guidesym value for identity orientation=    -20.79635870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82226123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80299627     iterations=    12 aa    -0.262852       -0.934797        -1.58023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79988270     iterations=    10 aa      1.16684        0.791674E-01    -1.49629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63366121     iterations=    12 aa     -1.24010        0.435177        -1.23958    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82103951     iterations=    13 aa      2.17440         1.47872       -0.110766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14216188     iterations=     8 aa     -2.53735       -0.258651E-01    -1.46260    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.52984589     iterations=    12 aa      1.77377         1.27607       -0.149903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64367009     iterations=    26 aa      2.30387       -0.863062E-01     1.47069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87447300     iterations=    16 aa      1.12814        0.829485         2.34813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64544806     iterations=     9 aa     0.732854E-01    0.310790       -0.913766    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52984589     iterations=    14 aa     -1.01364       -0.130465        -1.15232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87447300     iterations=    15 aa     0.697816       -0.790364       -0.266146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74458641     iterations=    14 aa    -0.882231        -2.12852       -0.888076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72072297     iterations=    15 aa      2.42160       -0.202785        0.899881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87447300     iterations=    13 aa     0.661561       -0.824292       -0.351194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45323849     iterations=    15 aa      1.39262         2.64256       -0.695147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63366121     iterations=    11 aa      1.91946        0.270729       -0.319029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84828662     iterations=    20 aa      2.31621         1.22159         1.11939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65631479     iterations=    12 aa      1.96588         1.55854       -0.295127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64367009     iterations=    18 aa    -0.425718         1.12088        0.597839E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79988270     iterations=    13 aa      1.26812       -0.514309        -2.27036    
guidesymopt> BEST orientation guidesym value     -21.52984589     for aa      1.773772953         1.276074082       -0.1499033437     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2635737     RMS=    0.6635573911E-02
guidesymcheck> mean and sd:         0.3609227650        0.2767254635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3678435699        0.3066238378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5850139067        1.6798048074       -2.7885392422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38809 E=    -118.837379758394     steps=   99 RMS= 0.58509E-02 Markov E=    -120.263573718734     t=     2356.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38810 E=    -119.378580917830     steps=  120 RMS= 0.54464E-02 Markov E=    -120.263573718734     t=     2357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38811 E=    -119.611389703591     steps=  132 RMS= 0.53259E-02 Markov E=    -120.263573718734     t=     2357.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38812 E=    -119.661567588404     steps=   99 RMS= 0.69489E-02 Markov E=    -120.263573718734     t=     2357.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38813 E=    -119.968878253159     steps=  118 RMS= 0.74044E-02 Markov E=    -120.263573718734     t=     2357.2
guidesymopt> initial guidesym value for identity orientation=    -20.68065187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09025875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91603713     iterations=    10 aa    -0.142458       -0.993837        0.695890    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65156370     iterations=     9 aa      1.36658        0.209928E-01     1.18418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75609366     iterations=     7 aa     0.271436E-01    -2.03472         1.93443    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15919718     iterations=    14 aa     0.765194        0.529913       -0.252939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99361577     iterations=    12 aa    -0.128998         1.02703       -0.528810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61783069     iterations=    12 aa     0.248957       -0.452230       -0.869439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75609366     iterations=     7 aa      1.23155        -1.34710        -1.64788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61480865     iterations=    11 aa    -0.804070        -1.22102       -0.846182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99361577     iterations=    14 aa      2.21462       -0.628247        0.993590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40131095     iterations=    11 aa    -0.522584E-01     1.79676        0.795578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09025875     iterations=    11 aa     -1.08702        0.301592        -1.88758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61783069     iterations=    10 aa     0.523472        0.414898         2.51759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41747015     iterations=    10 aa      1.17122        0.860216       -0.150185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75168972     iterations=    12 aa     -1.22491         1.40313        -1.29284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09025875     iterations=    11 aa    -0.216648       -0.979068         1.08339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09025875     iterations=     7 aa      1.93539         1.06215       -0.294377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71742415     iterations=    27 aa     0.878194E-01    0.192640E-01    -2.82528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73988666     iterations=     8 aa    -0.733977       -0.189985        -1.54253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00394493     iterations=    13 aa     -1.78343         1.07672        0.603958E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54475603     iterations=    10 aa     -2.30603         1.43288        0.525520    
guidesymopt> BEST orientation guidesym value     -21.15919718     for aa     0.7651935336        0.5299133527       -0.2529392610     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9688783     RMS=    0.7404393999E-02
guidesymcheck> mean and sd:         0.4240261821        0.3304763084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.7682944706        1.7682944706       -3.0127156942
guidesymcheck> mean and sd:         0.4238854214        0.3272022875 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.4201365995        1.5638436497       -3.6445905299
      45        1.5044566263        2.1346574419       -3.4078059020
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38814 E=     -119.1851314720 steps=   66 RMS= 0.61221E-02                               t=     2357.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38815 E=     -119.9053100228 steps=   80 RMS= 0.78544E-02                               t=     2357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38816 E=    -119.544566186444     steps=  112 RMS= 0.65384E-02 Markov E=    -119.968878253159     t=     2357.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38817 E=    -119.967937535094     steps=  121 RMS= 0.74855E-02 Markov E=    -119.968878253159     t=     2357.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38818 E=    -119.672049329721     steps=   97 RMS= 0.58685E-02 Markov E=    -119.967937535094     t=     2357.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38819 E=    -119.633320571416     steps=  133 RMS= 0.68287E-02 Markov E=    -119.967937535094     t=     2357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38820 E=    -118.762196197506     steps=  149 RMS= 0.61724E-02 Markov E=    -119.967937535094     t=     2357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38821 E=    -119.755236291076     steps=   81 RMS= 0.65611E-02 Markov E=    -119.967937535094     t=     2357.7
guidesymopt> initial guidesym value for identity orientation=    -20.49997561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96694691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54583106     iterations=     9 aa    -0.470000        0.386670        -1.77970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71620085     iterations=    12 aa    -0.191425         2.40736       -0.529009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96102214     iterations=    11 aa     0.273915E-01     2.30707        -1.12111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96102214     iterations=    12 aa      1.12516        0.659752         2.01683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51746999     iterations=     9 aa     0.895529        -2.85339        0.456575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59681890     iterations=    16 aa     0.199004        0.207870        -1.72886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93093272     iterations=    13 aa    -0.900581        0.514967        0.692362    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93093272     iterations=    10 aa     0.223238        -2.19075       -0.660207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58271244     iterations=    24 aa     -1.15297       -0.354019        0.653652E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63254975     iterations=    11 aa     -2.88337        -1.10971       -0.152052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72204297     iterations=    10 aa    -0.632262       -0.386731       -0.954285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71620085     iterations=    14 aa     -1.86479         1.45630        0.270320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88499751     iterations=    15 aa     -1.05873       -0.256020        -1.52416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61603642     iterations=    12 aa     0.504856       -0.527706         2.99255    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96694691     iterations=    27 aa      2.22937        0.485572       -0.647523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41011829     iterations=     9 aa    -0.930375        -2.13106         2.02119    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96694691     iterations=    14 aa     0.834299        -1.03296         2.59323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96102214     iterations=    15 aa     -2.05422        0.490218        0.452607    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96694691     iterations=    19 aa    -0.518541         2.36820         1.02171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37966338     iterations=     6 aa      1.97892        0.675064        0.699623    
guidesymopt> BEST orientation guidesym value     -20.96694691     for aa     0.8342991328        -1.032956761         2.593234495     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7552363     RMS=    0.6561139508E-02
guidesymcheck> mean and sd:         0.5020002889        0.4024107319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8759650340        1.8759650340       -3.3579721053
guidesymcheck> mean and sd:         0.4594781056        0.3132363522 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38822 E=    -119.746240867891     steps=  109 RMS= 0.59748E-02 Markov E=    -119.755236291076     t=     2357.8
guidesymopt> initial guidesym value for identity orientation=    -20.02931187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08917637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32799793     iterations=     7 aa     -1.51576        0.219573         1.72516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50621459     iterations=     7 aa    -0.240559         2.01549       -0.750893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13592449     iterations=     8 aa    -0.495513        0.620802         1.83386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29231497     iterations=    11 aa    -0.831678         1.58544        -1.19776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79392507     iterations=    15 aa     0.392825E-01    -1.15990        -1.61187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08917637     iterations=     9 aa    -0.943878       -0.196832       -0.851393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16308785     iterations=     5 aa    -0.561896         1.89294        -1.79735    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08917637     iterations=    13 aa    -0.412082E-01    -1.05038         1.59045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27468452     iterations=    16 aa     -1.84512        -2.33994       -0.299783E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25546174     iterations=     6 aa     0.383466       -0.479657        -3.00806    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08917637     iterations=    15 aa     -1.01077        0.527393E-01    -1.32344    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29231497     iterations=     8 aa      1.49776        0.502127        0.971210    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08917637     iterations=    14 aa    -0.587291       -0.734307        0.426148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61588493     iterations=    13 aa     0.211398         1.05885        -1.86501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36968513     iterations=     9 aa     -1.29777        -1.96111        -1.09388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61588493     iterations=    14 aa    -0.615733        0.676858       -0.148173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93870069     iterations=    10 aa      2.83648        0.873344        0.654194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36235050     iterations=     9 aa     0.913743        -1.22983         1.14127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79392507     iterations=    11 aa      1.09599        0.242993E-01     1.20514    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08917637     iterations=    19 aa      1.53019         1.59951        0.157066    
guidesymopt> BEST orientation guidesym value     -21.08917637     for aa    -0.5872909320       -0.7343065851        0.4261476038     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7462409     RMS=    0.5974822338E-02
guidesymcheck> mean and sd:         0.4692073661        0.4033059006 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6929379496        1.6929379496       -3.9939787101
      15        1.8662653303        1.8662653303       -3.2926494059
guidesymcheck> suggest replacing atom       15 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38823 E=     -119.1260392021 steps=   87 RMS= 0.77686E-02                               t=     2357.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38824 E=     -118.5661374320 steps=  124 RMS= 0.65462E-02                               t=     2358.0
guidesymcheck> mean and sd:         0.4196646107        0.3253138947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38825 E=    -118.998599714721     steps=  122 RMS= 0.76221E-02 Markov E=    -119.746240867891     t=     2358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38826 E=    -119.968395056389     steps=   92 RMS= 0.59100E-02 Markov E=    -119.746240867891     t=     2358.1
guidesymopt> initial guidesym value for identity orientation=    -20.05513366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69557046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25086945     iterations=     7 aa    -0.115965         2.22024        -2.04812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20696459     iterations=    12 aa      1.13020        0.813538       -0.355670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22916592     iterations=     9 aa    -0.885661         1.21480        -2.01664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30276936     iterations=     8 aa     -1.33264        0.841470        -1.89393    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05429458     iterations=     7 aa     -1.03477        0.203500        -1.55751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49134601     iterations=    15 aa     0.112129        -2.35786       -0.812056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03705031     iterations=    13 aa     -1.05555         2.72987       -0.434656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18071247     iterations=     8 aa      1.24033        -1.11527         1.60258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69557046     iterations=    17 aa     -2.21407        0.185776        0.660640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19151137     iterations=     8 aa    -0.312092        -1.95725        -1.99683    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05429458     iterations=     9 aa      1.95043         1.03434       -0.186134    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05429458     iterations=     8 aa    -0.978929        0.795911        -2.41585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18071247     iterations=    10 aa     -1.78980         1.03250         1.70174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14021105     iterations=     9 aa     0.641153         1.37262        -1.35845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22916592     iterations=    10 aa    -0.898692         1.19467        -1.99298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69557046     iterations=    13 aa     0.370062       -0.976551       -0.997826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12182704     iterations=     6 aa     0.753640         2.30665       -0.318429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23701873     iterations=     9 aa    -0.129480        0.158738        0.788013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31091424     iterations=    12 aa    -0.214171         2.00807       -0.555292    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05429458     iterations=    11 aa     -2.69462         1.61702         1.48500    
guidesymopt> BEST orientation guidesym value     -21.05429458     for aa     -1.034774575        0.2034995387        -1.557512002     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9683951     RMS=    0.5909965565E-02
guidesymcheck> mean and sd:         0.4517540737        0.3868921942 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4380700050        0.4121292001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.3475053303        2.5287282859       -3.5533055917
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38827 E=    -120.438560776527     steps=  122 RMS= 0.58332E-02 Markov E=    -119.968395056389     t=     2358.2
guidesymopt> initial guidesym value for identity orientation=    -20.26708136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02642722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66813806     iterations=    14 aa     -1.00233         1.86674       -0.432971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52041618     iterations=     9 aa     -1.71220         1.45157        -1.75762    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52525933     iterations=    22 aa     -1.64747        0.382756       -0.194729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66813806     iterations=    14 aa     -1.87843        -1.88558         1.54279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43180963     iterations=     7 aa     0.630030        0.310644        -1.31533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59056875     iterations=    12 aa    -0.997317         2.11833       -0.285200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53273048     iterations=    11 aa    -0.150904         3.06396        0.236331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14989749     iterations=     7 aa     -1.54911        0.210932E-01   -0.460949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41280580     iterations=    16 aa      1.21951        -2.99031       -0.932076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53273048     iterations=     7 aa      2.77448         1.07427       -0.196900E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43180963     iterations=     7 aa    -0.530136        0.613357         2.18611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52041618     iterations=     9 aa      1.39706       -0.987150        -2.01693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62130195     iterations=     6 aa      2.23526         1.05345         1.43637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84777608     iterations=    12 aa    -0.232674         2.28608        0.872502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62130195     iterations=    10 aa      2.23758        0.541773E-01     1.04065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59056875     iterations=    13 aa     -1.42048         1.84041       -0.681040E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33392785     iterations=    12 aa     -1.38129         1.08899         2.21671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60779804     iterations=     8 aa      1.29366        -1.86364       -0.224950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65233981     iterations=     9 aa    -0.119870         1.03632         1.57737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39410691     iterations=    11 aa     0.167983         1.63163       -0.936830E-01
guidesymopt> BEST orientation guidesym value     -21.02642722     for aa     0.5102345164        -1.198127413         2.493049842     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4385608     RMS=    0.5833162087E-02
guidesymcheck> mean and sd:         0.4555164164        0.3824614220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7062544837        1.7062544837       -3.5862666937
guidesymcheck> mean and sd:         0.4570852977        0.4121390394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.1148563531        2.2988060806       -3.4690895092
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38828 E=    -119.193915899472     steps=   75 RMS= 0.55919E-02 Markov E=    -120.438560776527     t=     2358.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38829 E=    -120.434966933520     steps=   71 RMS= 0.61102E-02 Markov E=    -120.438560776527     t=     2358.3
guidesymopt> initial guidesym value for identity orientation=    -20.33337147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12152521    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54549366     iterations=     8 aa    -0.644308        -1.79211       -0.952212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65172333     iterations=    11 aa    -0.703172        0.521556        0.261353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43599244     iterations=     7 aa     0.158255         1.49927        0.977909E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42256461     iterations=     9 aa     -1.52026       -0.225143E-01     1.19911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45186717     iterations=    10 aa    -0.543464        0.233879        -1.59965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60024246     iterations=     8 aa    -0.196722        0.961225E-01    -2.12478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12152521     iterations=    12 aa    -0.966950        0.717204        -2.22577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27917812     iterations=     9 aa     0.122660        0.549073         2.92802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54549366     iterations=     7 aa     -1.76298       -0.218432         2.18156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56605603     iterations=     9 aa    -0.443823       -0.461561        0.493534E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43599244     iterations=    15 aa    -0.744533        -1.47773       -0.459656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43599244     iterations=     7 aa      2.02714       -0.692564         1.98264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62467718     iterations=    10 aa     0.692626         1.73847         1.98218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37026246     iterations=     8 aa     0.736873       -0.355890        -1.48485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43599244     iterations=     7 aa     0.801214E-02     1.51223        0.258048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60024246     iterations=     9 aa      2.16732        -2.21677       -0.275887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78876861     iterations=    23 aa    -0.501346         1.04593         2.17503    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12152521     iterations=    15 aa      1.31069         1.80152        0.392704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72175079     iterations=     9 aa     0.791162       -0.295399        0.915835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64011497     iterations=     4 aa     -1.13601        -1.39542        0.343217    
guidesymopt> BEST orientation guidesym value     -21.12152521     for aa    -0.9669497040        0.7172036353        -2.225769243     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4349669     RMS=    0.6110173158E-02
guidesymcheck> mean and sd:         0.4493953209        0.3700089208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644096063        0.4182527409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9718197186        2.0668076526       -3.4707764943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38830 E=    -120.434069110692     steps=   47 RMS= 0.72775E-02 Markov E=    -120.434966933520     t=     2358.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38831 E=    -119.324669556632     steps=   74 RMS= 0.66460E-02 Markov E=    -120.434069110692     t=     2358.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38832 E=    -118.993343952119     steps=  108 RMS= 0.73076E-02 Markov E=    -120.434069110692     t=     2358.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38833 E=    -119.675329957835     steps=   70 RMS= 0.78606E-02 Markov E=    -120.434069110692     t=     2358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38834 E=    -119.188662015852     steps=   90 RMS= 0.59443E-02 Markov E=    -120.434069110692     t=     2358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38835 E=    -119.385134907874     steps=   80 RMS= 0.72978E-02 Markov E=    -120.434069110692     t=     2358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38836 E=    -119.767012686388     steps=   98 RMS= 0.74386E-02 Markov E=    -120.434069110692     t=     2358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38837 E=    -119.757952404401     steps=   85 RMS= 0.73920E-02 Markov E=    -120.434069110692     t=     2358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38838 E=    -120.117721486005     steps=  112 RMS= 0.72791E-02 Markov E=    -120.434069110692     t=     2358.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38839 E=    -119.227101834667     steps=   76 RMS= 0.53364E-02 Markov E=    -120.434069110692     t=     2358.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38840 E=    -120.632083752078     steps=  136 RMS= 0.56097E-02 Markov E=    -120.434069110692     t=     2358.9
guidesymopt> initial guidesym value for identity orientation=    -20.28807376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36560635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15671335     iterations=     9 aa     -1.68624        -1.22581        0.342055    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36560635     iterations=    14 aa    -0.909701E-01    0.452109E-01     1.03866    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63010410     iterations=     8 aa    -0.750646        0.598187        0.580882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66186840     iterations=    12 aa     0.716515         2.31921        -1.46186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40846281     iterations=     6 aa     -1.78035       -0.554311         2.45166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58010054     iterations=     8 aa     -1.27856         1.93501       -0.425924E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44203535     iterations=    11 aa     -1.58723        0.599863       -0.617682    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72038958     iterations=    11 aa      2.26314        0.887800         1.35730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66186840     iterations=    25 aa     -1.90795        -1.46577         1.43453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33915024     iterations=     9 aa     0.587394        -1.57542        0.441075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13530469     iterations=     8 aa     0.443796       -0.131160         1.04115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40846281     iterations=    13 aa    -0.212375         1.28835       -0.302566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36598118     iterations=     5 aa      2.04532        0.395436        -1.96910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63010410     iterations=     9 aa    -0.395150E-01    0.989338        -1.00175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37343078     iterations=    18 aa    -0.226619       -0.271589E-02   -0.947782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66186840     iterations=    11 aa     -1.90767        0.700059        0.304057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37343078     iterations=    12 aa    -0.669428E-01   -0.234182         1.60209    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77746560     iterations=     7 aa     -2.43812        0.873765        -1.09013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54017732     iterations=    13 aa     -1.22922        -1.62649        0.532744E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50562202     iterations=    12 aa     0.269284       -0.603883         2.26022    
guidesymopt> BEST orientation guidesym value     -20.77746560     for aa     -2.438116924        0.8737646884        -1.090132690     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6320838     RMS=    0.5609695041E-02
guidesymcheck> mean and sd:         0.5029392039        0.3965435790 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5075231015        0.3861890047 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38841 E=    -120.630625369781     steps=   57 RMS= 0.75154E-02 Markov E=    -120.632083752078     t=     2358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38842 E=    -119.932874074876     steps=  148 RMS= 0.60283E-02 Markov E=    -120.630625369781     t=     2359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38843 E=    -119.064843388330     steps=   84 RMS= 0.76113E-02 Markov E=    -120.630625369781     t=     2359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38844 E=    -120.708976044113     steps=   68 RMS= 0.62633E-02 Markov E=    -120.630625369781     t=     2359.1
guidesymopt> initial guidesym value for identity orientation=    -20.35927390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13289988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13289988     iterations=    14 aa    -0.393955         2.47093         1.17981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31018617     iterations=     9 aa     -1.33458         2.75222        0.748120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71429853     iterations=    13 aa     0.677746       -0.501959        0.511876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43781650     iterations=     8 aa     -1.02531         1.13316         1.05249    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77876371     iterations=    11 aa     0.104396        0.906382         1.18543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41946178     iterations=    19 aa      2.24784        0.808883        0.740277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50737300     iterations=    11 aa      1.04892        0.730867E-01     1.29757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77876371     iterations=    11 aa      3.32601       -0.543844         1.27965    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13289988     iterations=    18 aa     -1.00312        0.582061        -2.00531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16076380     iterations=    23 aa     -2.20624        0.631186       -0.568839E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76490338     iterations=    13 aa     -1.21752       -0.114197         1.63606    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13289988     iterations=     8 aa     0.152969E-02     2.41891         1.04597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08924144     iterations=    13 aa     -1.84537        0.989146        -1.93632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38914077     iterations=     6 aa      1.96422         1.72672       -0.111557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29376614     iterations=    13 aa      1.07218         1.06142        -1.02046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21971583     iterations=    12 aa     -2.32317       -0.733895        -1.53040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76490338     iterations=    11 aa      1.47433        -1.45364        0.567289E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77876371     iterations=    15 aa     -2.16924       -0.851125       -0.460418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38914077     iterations=     9 aa    -0.236884         2.70684        0.518923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49413429     iterations=    28 aa     -1.84358        -2.49502       -0.167568    
guidesymopt> BEST orientation guidesym value     -21.13289988     for aa     -1.003122380        0.5820608655        -2.005311296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7089760     RMS=    0.6263273801E-02
guidesymcheck> mean and sd:         0.4332196557        0.3562446331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5441167040        1.5441167040       -3.3336588886
guidesymcheck> mean and sd:         0.4162330633        0.3275909032 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38845 E=    -120.507337427741     steps=  112 RMS= 0.70549E-02 Markov E=    -120.708976044113     t=     2359.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38846 E=    -118.742272492023     steps=  123 RMS= 0.76607E-02 Markov E=    -120.708976044113     t=     2359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38847 E=    -120.024063750852     steps=   69 RMS= 0.62819E-02 Markov E=    -120.708976044113     t=     2359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38848 E=    -120.709217233148     steps=   64 RMS= 0.65158E-02 Markov E=    -120.708976044113     t=     2359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38849 E=    -120.709132173234     steps=   58 RMS= 0.48440E-02 Markov E=    -120.709217233148     t=     2359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38850 E=    -120.732430361806     steps=   55 RMS= 0.79336E-02 Markov E=    -120.709132173234     t=     2359.4
guidesymopt> initial guidesym value for identity orientation=    -20.28505313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39083648    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45944112     iterations=     9 aa     -1.11091         2.84903        0.310484    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61351539     iterations=    16 aa     0.893778       -0.198977         1.29158    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64193585     iterations=    22 aa      1.11688        0.940066         2.24506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62047804     iterations=    20 aa     -2.18602         1.66601        -1.26239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52910570     iterations=    17 aa     -1.08361        0.219829         1.13992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42982991     iterations=    19 aa    -0.816424        -2.58972       -0.926701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28762074     iterations=     8 aa     -1.59051       -0.447827        0.588376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52910570     iterations=    11 aa     0.471119         1.17846        -1.99710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38874323     iterations=     8 aa     -1.35531        0.500857         1.47256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38874323     iterations=     6 aa      1.00338        -1.57058        0.312326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45944112     iterations=    13 aa      2.67301        -1.46646       -0.304161    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02276506     iterations=    18 aa     -1.12827        0.597620        -2.07656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27275363     iterations=    18 aa     0.651156         2.71290       -0.686305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61351539     iterations=    15 aa      2.56896         1.48958        -1.32835    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02276506     iterations=    17 aa    -0.344347        -1.02507         1.03362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52910570     iterations=    20 aa      1.39900        -1.56934       -0.141814E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55448082     iterations=    20 aa     -1.17233         2.58063        0.668379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39083648     iterations=    16 aa    -0.144447       -0.114823         3.08556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52910570     iterations=    31 aa     0.419206         1.17919        -1.93094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52910570     iterations=    15 aa     0.202971E-01     1.13673        -1.36588    
guidesymopt> BEST orientation guidesym value     -21.02276506     for aa    -0.3443466332        -1.025068172         1.033618048     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7324304     RMS=    0.7933563367E-02
guidesymcheck> mean and sd:         0.4548295897        0.3756874192 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6896546243        1.6896546243       -3.2513681448
      50        1.7377551547        1.7377551547       -3.6366416131
guidesymcheck> suggest replacing atom       50 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38851 E=     -120.0190861864 steps=   47 RMS= 0.61857E-02                               t=     2359.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38852 E=     -119.6163483570 steps=   64 RMS= 0.67505E-02                               t=     2359.5
guidesymcheck> mean and sd:         0.4474374082        0.3671524664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.3275450513        3.1182431984       -3.5055069153
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38853 E=    -118.737354408255     steps=   63 RMS= 0.67821E-02 Markov E=    -120.732430361806     t=     2359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38854 E=    -119.699864139063     steps=   92 RMS= 0.68107E-02 Markov E=    -120.732430361806     t=     2359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38855 E=    -119.422652575158     steps=  116 RMS= 0.55588E-02 Markov E=    -120.732430361806     t=     2359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38856 E=    -120.366803036244     steps=   72 RMS= 0.60820E-02 Markov E=    -120.732430361806     t=     2359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38857 E=    -120.624808095393     steps=  114 RMS= 0.79608E-02 Markov E=    -120.732430361806     t=     2359.8
guidesymopt> initial guidesym value for identity orientation=    -20.44857536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54480654    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54480654     iterations=    11 aa      3.07466       -0.380984E-01    0.625616E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59099517     iterations=     7 aa    -0.572633        -1.34127        -2.36580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57430515     iterations=    14 aa      1.84401        -1.04712        0.333626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26641045     iterations=    14 aa     -1.82747         1.79889       -0.928531    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99215607     iterations=    18 aa    -0.837007       -0.754615        0.148687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23032605     iterations=    10 aa     0.682624        -1.63109        -1.66328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54480654     iterations=    17 aa    -0.827076E-01   -0.497690E-02     1.24799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59973790     iterations=    14 aa     0.992537       -0.161027        -1.81966    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00841305     iterations=    19 aa    -0.675210       -0.744072        0.417035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38740100     iterations=    12 aa      2.95361        0.249559        -1.19798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99215607     iterations=    18 aa    -0.288300        -1.17363         1.20373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31652556     iterations=     9 aa      1.82520        0.577863        -2.07841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59973790     iterations=    16 aa     -2.44484        0.813125        -1.07391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23032605     iterations=    10 aa     0.666166        -1.64473        -1.67961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54480654     iterations=    13 aa    -0.769051E-01    0.181793E-01    0.663853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44454068     iterations=     8 aa     0.700982         1.95967         1.32665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29984856     iterations=    10 aa     -1.75304       -0.615533         2.35701    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00841305     iterations=    12 aa      2.25216       -0.374477       -0.865581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96052350     iterations=    11 aa      2.87328       -0.308870        0.830951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57430515     iterations=    17 aa      1.14889        -1.77213       -0.240385    
guidesymopt> BEST orientation guidesym value     -21.00841305     for aa    -0.6752096700       -0.7440720152        0.4170347164     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6248081     RMS=    0.7960799006E-02
guidesymcheck> mean and sd:         0.4446617553        0.3698855759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.8665984598        1.8665984598       -3.7438327753
guidesymcheck> mean and sd:         0.4693172286        0.4566270580 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.0636767688        3.4891177513       -3.1302204320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38858 E=    -118.712284729692     steps=  110 RMS= 0.60777E-02 Markov E=    -120.624808095393     t=     2359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38859 E=    -119.872653126125     steps=   95 RMS= 0.66071E-02 Markov E=    -120.624808095393     t=     2359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38860 E=    -119.461098099904     steps=   87 RMS= 0.66167E-02 Markov E=    -120.624808095393     t=     2360.0
guidesymopt> initial guidesym value for identity orientation=    -20.50463108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51925569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04862346     iterations=     8 aa     0.372253        -1.79362        -1.94973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47789636     iterations=    14 aa     -2.16833       -0.108850        0.811597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11931316     iterations=     7 aa    -0.582676         2.04356        -1.43139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50998633     iterations=     8 aa    -0.765766       -0.994976E-01     1.20480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29740237     iterations=     7 aa    -0.655617        -1.96656        0.646990    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52409686     iterations=     9 aa     0.624719        0.938202        -2.51557    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55995522     iterations=    11 aa    -0.915708         1.88262       -0.325086    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61226603     iterations=     8 aa      1.55024         1.31615       -0.219748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48478598     iterations=    19 aa     -2.06666        -1.01520       -0.490515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34982154     iterations=    11 aa    -0.730353E-01   -0.500069         1.09821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08312979     iterations=     9 aa     -1.54516         1.52813       -0.897635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25078663     iterations=    15 aa    -0.547989       -0.698916E-01   -0.633343    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52409686     iterations=    11 aa    -0.488936        0.668995       -0.267188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02565742     iterations=     9 aa      1.97640        -1.26275       -0.680271    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71161844     iterations=     7 aa      1.44003         1.33971        0.839496E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48478598     iterations=    10 aa    -0.470337E-01    0.957865         1.29771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01921130     iterations=     6 aa      1.04199       -0.667552         1.69491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61226603     iterations=    18 aa      1.14774        -1.11047         2.55410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03352209     iterations=     7 aa     0.508651        0.282810        -1.78916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51925569     iterations=     9 aa     0.287067E-02   -0.569743E-01     2.81815    
guidesymopt> BEST orientation guidesym value     -20.71161844     for aa      1.440031772         1.339705442        0.8394960548E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4610981     RMS=    0.6616662535E-02
guidesymcheck> mean and sd:         0.4862557995        0.4147115521 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.9089102056        1.9089102056       -3.0593449845
      34        2.2957615472        2.2957615472       -3.3939954128
guidesymcheck> suggest replacing atom       34 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38861 E=     -118.5674683919 steps=   64 RMS= 0.68494E-02                               t=     2360.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38862 E=     -119.4918956702 steps=   54 RMS= 0.64093E-02                               t=     2360.1
guidesymcheck> mean and sd:         0.4889647993        0.3943115306 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.8845890421        3.7934992477       -3.1159170735
      55        1.9089102056        3.5393378173       -3.0926337115
guidesymcheck> suggest replacing atom       55 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38863 E=     -119.3092271787 steps=   38 RMS= 0.66093E-02                               t=     2360.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38864 E=     -119.6483966874 steps=   58 RMS= 0.76260E-02                               t=     2360.1
guidesymcheck> new minimum improves the energy from     -119.4610981     to     -119.6483967    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38865 E=    -119.349590095169     steps=   75 RMS= 0.63775E-02 Markov E=    -119.648396687433     t=     2360.2
guidesymopt> initial guidesym value for identity orientation=    -20.37587599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88854576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68783764     iterations=    16 aa    -0.677844       -0.858606        0.549993E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07007527     iterations=     9 aa     0.998255       -0.943542       -0.937639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52033465     iterations=    11 aa     0.370049        0.945758        -2.11083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10905180     iterations=     7 aa      1.16910         1.64351        -1.59916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15969496     iterations=    10 aa      1.14942         2.70524       -0.438343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12667971     iterations=    13 aa      1.20820         1.53551        -2.35741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52033465     iterations=    17 aa      1.52105        -1.75219       -0.451671E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88854576     iterations=     7 aa      1.92513        -1.48350        -1.58865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54943495     iterations=    10 aa    -0.714443         1.97958       -0.470964    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88854576     iterations=    18 aa     0.443647         2.01510        0.841006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50984397     iterations=    18 aa    -0.228631        0.758542        -1.39045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94631117     iterations=     8 aa     -1.56091         2.45125       -0.605627    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88854576     iterations=    10 aa     -1.24618       -0.990668E-01    -1.08521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40968320     iterations=    17 aa      1.63749        -2.64334       -0.104119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23054573     iterations=     7 aa      1.84824        -1.33221         1.04357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68783764     iterations=    14 aa    -0.883123       -0.660252       -0.412731    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88854576     iterations=    15 aa      1.51453         1.24768       -0.131047E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40968320     iterations=    11 aa     0.416279        -3.11139       -0.115454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14250639     iterations=     7 aa     0.246054         1.27241        0.323754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49987641     iterations=    15 aa      1.56995        -2.11223         1.17402    
guidesymopt> BEST orientation guidesym value     -20.88854576     for aa     -1.246183166       -0.9906677162E-01    -1.085210866     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6483967     RMS=    0.6377541783E-02
guidesymcheck> mean and sd:         0.4547305239        0.3762420000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.2054304541        2.2054304541       -3.1256015933
guidesymcheck> mean and sd:         0.4530698884        0.3849694207 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.6502049601        3.8556354142       -3.1256015933
      34        2.2077426280        3.1847078536       -3.2192602058
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38866 E=     -119.7350866075 steps=  105 RMS= 0.66396E-02                               t=     2360.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38867 E=     -119.6427621537 steps=   77 RMS= 0.60872E-02                               t=     2360.3
guidesymcheck> new minimum improves the energy from     -119.6483967     to     -119.7350866    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38868 E=    -119.737199643594     steps=   75 RMS= 0.75262E-02 Markov E=    -119.735086607491     t=     2360.4
guidesymopt> initial guidesym value for identity orientation=    -20.63647593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00775563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22696451     iterations=    12 aa      2.21015        0.421786        0.125091    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02823262     iterations=     8 aa     -1.62170        -2.12087         1.58478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82361287     iterations=    29 aa      1.50242       -0.421521         3.44585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00775563     iterations=    13 aa      1.40379        -1.94487       -0.390614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99283804     iterations=     9 aa    -0.914298E-01     2.17259         1.18767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83671788     iterations=     9 aa    -0.985692       -0.489265       -0.831633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48546268     iterations=    12 aa    -0.950956        -1.72342         2.05056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73459929     iterations=    37 aa      1.09675       -0.466812        -2.36706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26349408     iterations=     9 aa     0.269298        -1.84528       -0.985923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22696451     iterations=     8 aa    -0.830267        0.441768        -1.04375    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02823262     iterations=    10 aa    -0.761448        -1.32297        -2.55843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99283804     iterations=    18 aa     0.542178        -1.42284         2.16133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99283804     iterations=     9 aa      1.20652         1.55888        0.323772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35687214     iterations=     9 aa     -1.37946        -1.60539         1.20990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72586478     iterations=    14 aa      1.47120         2.16209        0.686806E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43363479     iterations=    10 aa     -1.68790        -1.07284       -0.781865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72586478     iterations=    14 aa    -0.555744       -0.118872        -1.29760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31575111     iterations=     6 aa      1.11269        -1.62204       -0.989469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36125285     iterations=    13 aa     0.746683        0.896019        -1.27138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00775563     iterations=    10 aa      2.00821         1.83383         1.06766    
guidesymopt> BEST orientation guidesym value     -21.02823262     for aa    -0.7614483482        -1.322965270        -2.558430354     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7371996     RMS=    0.7526223276E-02
guidesymcheck> mean and sd:         0.4404556036        0.3193441757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6513957434        1.6513957434       -2.9691773718
guidesymcheck> mean and sd:         0.4824103218        0.3748303792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7843066185        2.4696835508       -3.7849774104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38869 E=    -120.303804570299     steps=  126 RMS= 0.67066E-02 Markov E=    -119.737199643594     t=     2360.5
guidesymopt> initial guidesym value for identity orientation=    -20.82174595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87956096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81844955     iterations=    11 aa     -1.19233        0.509086        -2.82689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52503008     iterations=    14 aa    -0.291753        0.462306        -1.62871    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11293320     iterations=    12 aa     -2.17319       -0.834792         1.09914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98786560     iterations=    18 aa     0.864989        -1.28669         2.63655    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11293320     iterations=    16 aa      2.18127         1.97556        -1.63810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89254692     iterations=     9 aa    -0.748039        -2.57284        -1.07036    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59769663     iterations=    11 aa     -1.98716        -1.03717       -0.803429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87768502     iterations=    11 aa      1.35392         1.02466        -1.52224    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89254692     iterations=    18 aa      2.06407        -1.11221        0.121698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53537862     iterations=    11 aa      1.26324        -1.04717       -0.528580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52524431     iterations=    10 aa     -1.37121        0.941290         2.24768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32734538     iterations=     8 aa     0.846311        0.833094         1.41208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77550043     iterations=     7 aa    -0.314951       -0.354211        0.922085E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37921029     iterations=     8 aa     0.656348         1.56254        -1.18032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48594711     iterations=     6 aa    -0.903997        -2.23365         1.75708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98786560     iterations=    21 aa      2.12726        -1.04765        -1.23974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81844955     iterations=    15 aa    -0.876278       -0.353853        -1.42888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87956096     iterations=    10 aa      1.73340        -2.57216       -0.399122E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82649568     iterations=    10 aa    -0.486388        -3.12462       -0.340247    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11293320     iterations=     8 aa     0.805763       -0.656920       -0.143321    
guidesymopt> BEST orientation guidesym value     -21.11293320     for aa     -2.173192923       -0.8347921644         1.099144265     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3038046     RMS=    0.6706628648E-02
guidesymcheck> mean and sd:         0.4117453683        0.3013172506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5695767295        1.5695767295       -3.0686390878
guidesymcheck> mean and sd:         0.4261036064        0.3176293524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38870 E=    -119.690717609587     steps=   76 RMS= 0.79637E-02 Markov E=    -120.303804570299     t=     2360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38871 E=    -120.311023157677     steps=   92 RMS= 0.76245E-02 Markov E=    -120.303804570299     t=     2360.6
guidesymopt> initial guidesym value for identity orientation=    -20.76046620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16341615    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86013672     iterations=    10 aa     -1.88792        0.856163E-01    0.669447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53643485     iterations=    11 aa     0.954948        0.654003        0.426474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54729861     iterations=    13 aa     -1.05703        -2.24506        0.532053    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04870783     iterations=    14 aa    -0.585012        0.689800       -0.303921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04870783     iterations=    11 aa    -0.416124E-01    -2.41838       -0.904108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88222300     iterations=    10 aa    -0.852553       -0.615095         1.95904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54729861     iterations=    14 aa     0.619874       -0.883515        -2.80363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86566005     iterations=     9 aa    -0.887348         1.34358        -1.00413    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16341615     iterations=    12 aa    -0.805309         2.26534         1.14347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04870783     iterations=     9 aa      1.61410         2.44072         1.40457    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21428602     iterations=    20 aa      1.73297         1.13398       -0.589486E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04870783     iterations=    13 aa    -0.825687E-01    0.990223        -1.45033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07469360     iterations=    14 aa     -2.03371        -1.42239         1.36803    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21428602     iterations=    10 aa    -0.332855        -1.09357         1.16261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75835931     iterations=    10 aa      1.06909        -1.38195        0.902210    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21428602     iterations=    16 aa     -1.15684        0.574067        -1.92764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67037897     iterations=    15 aa     -1.28960        -1.55851        0.750255E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07469360     iterations=    17 aa      1.15570        0.371188         1.71788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81817238     iterations=    11 aa    -0.587028E-01   -0.236642E-01    0.108013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13323799     iterations=    13 aa      1.69093       -0.421642       -0.821693    
guidesymopt> BEST orientation guidesym value     -21.21428602     for aa    -0.3328549963        -1.093573853         1.162609900     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3110232     RMS=    0.7624544003E-02
guidesymcheck> mean and sd:         0.4744611833        0.4095379942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8553539265        1.8553539265       -3.5394720674
guidesymcheck> mean and sd:         0.4475369827        0.3774865435 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.7330900906        2.9981023534       -3.6639084315
      23        1.8567045662        1.8574192294       -3.3006228343
guidesymcheck> suggest replacing atom       23 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38872 E=     -119.3455101403 steps=   88 RMS= 0.70251E-02                               t=     2360.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38873 E=     -120.3092860573 steps=   78 RMS= 0.68427E-02                               t=     2360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38874 E=    -120.151097734965     steps=   85 RMS= 0.68399E-02 Markov E=    -120.311023157677     t=     2360.8
guidesymopt> initial guidesym value for identity orientation=    -20.80701364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86289819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20736545     iterations=    10 aa     -2.13086         1.91528         1.74636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69350068     iterations=     6 aa    -0.154080E-01    -1.93642        0.516760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72591302     iterations=     7 aa     0.811107       -0.141962        -1.56109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53526318     iterations=    11 aa     -1.18875         1.55795       -0.964964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04518993     iterations=    16 aa    -0.988390         2.64620        0.631212    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32154020     iterations=    13 aa    -0.934598       -0.648074        -2.99965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86713931     iterations=    11 aa      1.14777        0.866703         2.29234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74282661     iterations=    11 aa     -1.15235         1.43722       -0.462351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74492839     iterations=    11 aa      1.23207         1.02500         1.12320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42479058     iterations=     9 aa     0.123588         1.72871       -0.798570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95209362     iterations=    15 aa      2.33859        0.893328         1.07167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68700481     iterations=     8 aa     0.918648         2.77808       -0.202721    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46636368     iterations=     9 aa    -0.548208        -1.88764       -0.893701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42479058     iterations=     9 aa    -0.706381E-01    -1.52569       -0.819933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31113439     iterations=    11 aa     0.893141        0.266067        0.631268    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20736545     iterations=    15 aa    -0.514954        -1.03051        0.841755    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20736545     iterations=    12 aa     -1.14231        0.911552        -2.26815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68700481     iterations=    10 aa     -2.77364        -1.55305        0.387595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17711158     iterations=    12 aa     -2.13751         1.70736         1.55075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72591302     iterations=    11 aa     -2.28294         1.48282       -0.989080    
guidesymopt> BEST orientation guidesym value     -21.20736545     for aa     -1.142309124        0.9115519750        -2.268148032     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1510977     RMS=    0.6839946899E-02
guidesymcheck> mean and sd:         0.4696201642        0.3802997239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6725733243        1.6725733243       -3.6032658137
guidesymcheck> mean and sd:         0.4555126769        0.3755863746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1330795837        3.5419247857       -3.1812343791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38875 E=    -119.767541921538     steps=  101 RMS= 0.79311E-02 Markov E=    -120.151097734965     t=     2360.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38876 E=    -119.316840580296     steps=   86 RMS= 0.57970E-02 Markov E=    -120.151097734965     t=     2360.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38877 E=    -120.150694782232     steps=  109 RMS= 0.74250E-02 Markov E=    -120.151097734965     t=     2361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38878 E=    -119.773825418768     steps=  147 RMS= 0.77621E-02 Markov E=    -120.150694782232     t=     2361.1
guidesymopt> initial guidesym value for identity orientation=    -20.68818119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69517687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62571097     iterations=    14 aa     -1.46954        -1.43312        0.172804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67157124     iterations=    11 aa     -1.77673         1.87565         1.22787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56762750     iterations=     8 aa    -0.165185        -1.82515         1.78953    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90395873     iterations=    16 aa      2.29346         1.27570         1.35254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88374418     iterations=    14 aa     0.863089         1.95835        0.335699    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90395873     iterations=    10 aa    -0.125008        -2.30477       -0.842178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50505765     iterations=    20 aa      2.95007       -0.321010         1.01259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80798348     iterations=     9 aa     -2.10636        0.273309         2.04655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88374418     iterations=    15 aa      1.30051       -0.935130         2.85561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90086926     iterations=    10 aa    -0.155659        0.874621        -1.59320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54889039     iterations=    12 aa      1.14251       -0.651773       -0.791155    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90395873     iterations=     7 aa     -1.15509       -0.477103         2.25390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69517687     iterations=     9 aa     -2.50689         1.87500       -0.373353E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60940410     iterations=    13 aa    -0.535349        0.768962         1.40983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46952819     iterations=    11 aa     0.472046       -0.936296        0.602330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70244031     iterations=    12 aa     0.271280E-01    0.607745         1.95192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70244031     iterations=    14 aa    -0.213404        0.673302         2.62714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64750120     iterations=    13 aa      1.59109        -1.27185        0.629145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60790909     iterations=    14 aa     0.987283        -1.22965       -0.855172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87995614     iterations=     8 aa      2.34497        0.433399        0.774256    
guidesymopt> BEST orientation guidesym value     -20.90395873     for aa      2.293464579         1.275703880         1.352538130     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7738254     RMS=    0.7762078090E-02
guidesymcheck> mean and sd:         0.4836310740        0.3766684820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.9857659961        1.9857659961       -3.4955353190
guidesymcheck> mean and sd:         0.4929803192        0.4158841464 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.4551230133        3.1347224099       -2.9310242833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38879 E=    -119.567870430361     steps=   83 RMS= 0.61073E-02 Markov E=    -119.773825418768     t=     2361.2
guidesymopt> initial guidesym value for identity orientation=    -20.27414796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97275318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55619047     iterations=     6 aa      1.15806        0.905788         2.83614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38905405     iterations=    10 aa     0.562155E-01   -0.689843E-01   -0.924476    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42152454     iterations=    14 aa     -2.38038        0.917882        -1.14824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55619047     iterations=    11 aa     -2.07924        0.865917        0.602283    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97275318     iterations=    11 aa     -1.09784       -0.511414E-01     1.71972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17203711     iterations=    14 aa    -0.506292        -2.32304        -1.97075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44618196     iterations=     8 aa    -0.602700         2.71048        0.572382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55619047     iterations=    13 aa     -2.29754        0.361761        0.848151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23758194     iterations=    14 aa     0.335294        0.290232        0.819410    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97275318     iterations=    20 aa    -0.579507        0.757559       -0.423158E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10655848     iterations=     8 aa      1.25132       -0.470553       -0.446461    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97275318     iterations=    20 aa    -0.829283        0.506682        0.638666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29672612     iterations=    10 aa      1.36607        -1.16132         1.40925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07441124     iterations=     9 aa      1.40632       -0.605605        0.721395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42152454     iterations=    11 aa      1.06122       -0.436880        -2.18271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13801116     iterations=    14 aa     0.564114         1.29863         2.19491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55619047     iterations=    10 aa    -0.626970         2.12191       -0.389498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55619047     iterations=     8 aa     0.137017       -0.984286       -0.912110    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38003868     iterations=     8 aa     -1.33868        -1.42832        0.480131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07399621     iterations=    10 aa     0.527551         1.30641        -1.29199    
guidesymopt> BEST orientation guidesym value     -20.97275318     for aa     0.1752312758E-01     1.028863725        -1.272401879     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5678704     RMS=    0.6107284954E-02
guidesymcheck> mean and sd:         0.4534403760        0.3905663301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4333564092        0.3778268257 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38880 E=    -120.051240541358     steps=  185 RMS= 0.62131E-02 Markov E=    -119.567870430361     t=     2361.3
guidesymopt> initial guidesym value for identity orientation=    -19.93523661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23730198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07006172     iterations=    15 aa     -2.37590        -1.01653        0.931143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15751519     iterations=     8 aa     0.114803       -0.453937         1.14527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03847931     iterations=     7 aa     0.276380         1.42093         1.72258    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02597396     iterations=    10 aa      2.33430       -0.213232         1.19136    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44778355     iterations=    11 aa      2.02903       -0.978581        -1.20285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18136883     iterations=     6 aa    -0.624619        -1.52443       -0.567895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13722257     iterations=     8 aa     0.532599        -1.70288        -1.28309    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00460002     iterations=     8 aa      1.40370         1.08589        0.570889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90807437     iterations=    11 aa     -1.12517         1.72101       -0.670847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00878486     iterations=    12 aa    -0.406026E-01     1.88431       -0.182744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02597396     iterations=    13 aa     -1.23475        0.163044         1.79284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10100099     iterations=    10 aa    -0.961084E-01     2.39264       -0.660028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44162214     iterations=    15 aa    -0.221161         3.46007         1.33003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01039990     iterations=    12 aa    -0.579368E-01     2.29314        0.468778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13722257     iterations=    12 aa     0.906409        -1.43211       -0.902372    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10100099     iterations=    13 aa     0.322690       -0.793835       -0.592944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99838322     iterations=     8 aa     -1.12836        -2.32309       -0.320749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29530885     iterations=    12 aa     -1.15141        -1.83552        0.204226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32165238     iterations=     7 aa      2.29410       -0.968298        -1.40855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32716198     iterations=     7 aa     0.341605       -0.563836         2.43035    
guidesymopt> BEST orientation guidesym value     -20.44778355     for aa      2.029028301       -0.9785812267        -1.202852112     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0512405     RMS=    0.6213134776E-02
guidesymcheck> mean and sd:         0.4887403293        0.4173775454 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.0430697508        2.0430697508       -3.4064932381
       1        2.1193948671        2.1193948671       -2.9929690387
guidesymcheck> suggest replacing atom        1 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38881 E=     -119.3167187995 steps=   63 RMS= 0.77780E-02                               t=     2361.4
guidesymcheck> suggest replacing atom       45 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38882 E=     -119.0286548131 steps=   44 RMS= 0.76470E-02                               t=     2361.4
guidesymcheck> mean and sd:         0.4569566425        0.3361305806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5061959799        1.9400964435       -2.7455302003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38883 E=    -118.290631709525     steps=  115 RMS= 0.75633E-02 Markov E=    -120.051240541358     t=     2361.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38884 E=    -119.299559166027     steps=  102 RMS= 0.62464E-02 Markov E=    -120.051240541358     t=     2361.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38885 E=    -119.783290173167     steps=  117 RMS= 0.72978E-02 Markov E=    -120.051240541358     t=     2361.6
guidesymopt> initial guidesym value for identity orientation=    -20.23126687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85740874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57310779     iterations=    14 aa     -1.57571        -1.64897        0.463464E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53705538     iterations=    16 aa      1.36377        0.211775        0.608459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46423391     iterations=     7 aa    -0.382947        0.316215        0.907340E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35266022     iterations=    15 aa      1.58785         2.16397        0.120642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41295038     iterations=     9 aa     -1.67001       -0.307246        -1.45404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81970613     iterations=    12 aa     -1.25611        0.291122         1.11535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59297422     iterations=    10 aa    -0.685918E-01     2.27903       -0.735709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49831910     iterations=    16 aa      1.95570        0.169554       -0.977108E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57310779     iterations=    11 aa     0.478487        0.724270        0.418114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47318535     iterations=    10 aa    -0.701276E-01     1.22045        0.778703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53705538     iterations=     6 aa      1.35407        0.332968        0.753490    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85740874     iterations=    12 aa     -1.05101       -0.212846        -1.21758    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85740874     iterations=    15 aa      1.07173         1.86305        0.210326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82489381     iterations=    11 aa     -1.16081        0.167031         1.28770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61007814     iterations=     5 aa     -2.17389       -0.365582         1.04332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54023314     iterations=     9 aa      1.45771         2.07663       -0.861648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82884809     iterations=     9 aa    -0.655139E-01     1.06892        -1.70948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24010829     iterations=    15 aa     -1.76710        -2.21726         1.03678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59188941     iterations=    11 aa     0.300480        0.657044        0.690224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53705538     iterations=     8 aa     0.341660        -1.61452        -1.87748    
guidesymopt> BEST orientation guidesym value     -20.85740874     for aa      2.303453477        0.7816780288E-01   -0.9326990714     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7832902     RMS=    0.7297791080E-02
guidesymcheck> mean and sd:         0.4715683747        0.3967466459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.5170624551        2.5170624551       -3.1970871648
guidesymcheck> mean and sd:         0.4741748903        0.3770047814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7516593151        4.2687217702       -3.1970871648
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38886 E=    -119.582205412884     steps=   74 RMS= 0.55124E-02 Markov E=    -119.783290173167     t=     2361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38887 E=    -119.390016384241     steps=   95 RMS= 0.76520E-02 Markov E=    -119.783290173167     t=     2361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38888 E=    -118.906475021140     steps=  100 RMS= 0.56920E-02 Markov E=    -119.783290173167     t=     2361.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38889 E=    -119.753888817289     steps=  133 RMS= 0.54052E-02 Markov E=    -119.783290173167     t=     2361.8
guidesymopt> initial guidesym value for identity orientation=    -20.18325183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93271258    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14889365     iterations=    25 aa     0.185857E-01     1.55643         1.31609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63437472     iterations=    12 aa     -2.61894        0.910632        -1.28480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52904902     iterations=     8 aa      2.22468        -1.69676        0.112762    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94877756     iterations=    15 aa     -1.14417        0.748472        -2.57322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46756055     iterations=     6 aa     0.257144        0.493676       -0.877623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00106599     iterations=    13 aa      2.18087       -0.534914        0.351110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55482097     iterations=    10 aa     -2.39939        0.553258        -1.60098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87503551     iterations=    31 aa     0.949631         1.15873        -2.64111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49521124     iterations=     7 aa      1.56682       -0.269483       -0.515399E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00106599     iterations=    10 aa    -0.624337        0.689299       -0.506373    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00106599     iterations=     8 aa      1.67169        -1.47312       -0.176120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86407547     iterations=    11 aa    -0.588616        -1.62115       -0.564928    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00106599     iterations=     9 aa    -0.588538        0.726376       -0.608304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84886871     iterations=     9 aa     -1.51588        -1.15748         2.05406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43184174     iterations=     9 aa      1.29379         2.66865       -0.412770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52681524     iterations=    18 aa      1.72050       -0.756240       -0.703857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77388761     iterations=    25 aa     -1.99647        -1.61025        -1.81757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94877756     iterations=    10 aa     0.808154E-01    -1.06599         1.43218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35056370     iterations=     8 aa      1.53431        0.569967E-02   -0.110869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94877756     iterations=    13 aa    -0.171143         2.30677        0.859029    
guidesymopt> BEST orientation guidesym value     -21.00106599     for aa    -0.5885382069        0.7263756709       -0.6083036646     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7538888     RMS=    0.5405213893E-02
guidesymcheck> mean and sd:         0.4661070586        0.3793991850 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.6058876413        1.6058876413       -3.6729961887
      16        2.0743182124        2.0743182124       -3.6968978637
guidesymcheck> suggest replacing atom       16 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38890 E=     -118.5128099323 steps=   71 RMS= 0.70174E-02                               t=     2361.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38891 E=     -118.0581909854 steps=   35 RMS= 0.70530E-02                               t=     2361.9
guidesymcheck> mean and sd:         0.5045304782        0.4788588965 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.9850470077        5.0593652202       -2.6817477648
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38892 E=    -117.902777187320     steps=  104 RMS= 0.63663E-02 Markov E=    -119.753888817289     t=     2362.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38893 E=    -119.781473955065     steps=   78 RMS= 0.57267E-02 Markov E=    -119.753888817289     t=     2362.0
guidesymopt> initial guidesym value for identity orientation=    -20.21380020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83314483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53574279     iterations=    10 aa    -0.482432        0.386700        -2.47044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07884341     iterations=     9 aa    -0.961110       -0.424065         1.77307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90710976     iterations=    18 aa     0.107737E-01    -1.17451        -1.22846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98402569     iterations=    14 aa    -0.922743         1.26761       -0.686413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50634357     iterations=     7 aa     0.994212        -2.13465        0.746694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90710976     iterations=    17 aa      2.86993         1.02085        -1.73421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03886185     iterations=    12 aa      1.07003         1.73375        0.556918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79960762     iterations=    10 aa    -0.981318        -1.27802       -0.763944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79960762     iterations=     7 aa     -1.89369        0.763765         1.97171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44101050     iterations=    10 aa     -1.22726        -2.33321       -0.344523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42353588     iterations=     9 aa    -0.483588         2.09951        0.596134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47150470     iterations=    19 aa     0.943249        0.718293E-01    0.587779    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50634357     iterations=     8 aa     0.482784        0.774899       -0.519325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83314483     iterations=    17 aa     0.788493       -0.616667        -2.44846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79960762     iterations=    11 aa      1.76049       -0.865620         1.90137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90710976     iterations=    16 aa    -0.267308         2.10925       -0.698337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90710976     iterations=    10 aa     0.196402         2.18777       -0.944831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90710976     iterations=    12 aa     0.388241        -1.04115       -0.611054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79960762     iterations=    27 aa      1.25800        -1.24618         1.46416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30347111     iterations=    18 aa     0.483313       -0.623853         1.46324    
guidesymopt> BEST orientation guidesym value     -21.07884341     for aa    -0.9611097066       -0.4240651526         1.773074700     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7814740     RMS=    0.5726707432E-02
guidesymcheck> mean and sd:         0.4745584944        0.3851724114 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.7500261750        1.7500261750       -3.3573027853
      16        1.7972253031        1.7972253031       -3.6958041606
guidesymcheck> suggest replacing atom       16 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38894 E=     -120.1515444555 steps=  191 RMS= 0.62166E-02                               t=     2362.2
guidesymcheck> suggest replacing atom       17 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38895 E=     -119.4355882012 steps=  129 RMS= 0.57239E-02                               t=     2362.3
guidesymcheck> mean and sd:         0.5211318794        0.4969474943 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        3.1575824721        4.9548077752       -3.5035680429
guidesymcheck> new minimum improves the energy from     -119.7814740     to     -120.1515445    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38896 E=    -119.524919983332     steps=   86 RMS= 0.70472E-02 Markov E=    -120.151544455490     t=     2362.3
guidesymopt> initial guidesym value for identity orientation=    -20.51102954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57954635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44653092     iterations=    16 aa    -0.945038        -1.82209         1.73247    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75918983     iterations=     7 aa     0.898527       -0.565399        0.327856    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86261984     iterations=     9 aa     -1.56418        0.639634         1.87096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51559463     iterations=     5 aa     -1.76790       -0.816517        0.827088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47160410     iterations=    10 aa    -0.626552E-01    -2.14536         2.01106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65859393     iterations=     7 aa      1.01087        -1.20976        -2.32615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79869415     iterations=    23 aa    -0.300423E-01    -1.08469         1.27471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49403531     iterations=     9 aa      1.32204         1.16959       -0.544850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43704133     iterations=     6 aa      1.16657        0.299378        -2.27431    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92410410     iterations=     7 aa    -0.104635         1.16623        0.984345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88900312     iterations=     8 aa    -0.973583        0.595178         3.07926    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60032061     iterations=     6 aa    -0.462600        0.641362E-01    -1.59233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44653092     iterations=    20 aa     -1.38520        -1.22998         1.25864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30296218     iterations=    11 aa    -0.944501       -0.698362        -1.16426    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99254219     iterations=     8 aa    -0.893026        0.125639E-01     1.43720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49481630     iterations=    12 aa      1.98642        0.560454E-01    -1.63726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56031902     iterations=     8 aa      2.51354        -2.09977       -0.111944E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65156726     iterations=     9 aa     0.940392E-01    0.605765         2.23406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57954635     iterations=    10 aa     0.602732        0.733744        0.603764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57565399     iterations=     7 aa     -2.49866        -1.36955       -0.249749    
guidesymopt> BEST orientation guidesym value     -20.99254219     for aa    -0.8930264996        0.1256386397E-01     1.437196066     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1515445     RMS=    0.7047178835E-02
guidesymcheck> mean and sd:         0.5003390230        0.3619916789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9100942346        1.9100942346       -2.9652018253
guidesymcheck> mean and sd:         0.4558516663        0.2802404956 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38897 E=    -119.282854753770     steps=   72 RMS= 0.66003E-02 Markov E=    -120.151544455490     t=     2362.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38898 E=    -119.742275061869     steps=   82 RMS= 0.71817E-02 Markov E=    -120.151544455490     t=     2362.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38899 E=    -120.077603910185     steps=   87 RMS= 0.49971E-02 Markov E=    -120.151544455490     t=     2362.5
guidesymopt> initial guidesym value for identity orientation=    -20.47079960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93832591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49234365     iterations=     8 aa      1.06216        0.859356       -0.717883    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93832591     iterations=    10 aa     0.670141        0.290373       -0.541283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87780992     iterations=     9 aa      1.05069       -0.995241        -2.19916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87780992     iterations=    14 aa    -0.298826E-03     1.33741         1.85726    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97226782     iterations=    17 aa     0.687249        -2.37289        0.755997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58028983     iterations=     9 aa      1.43413       -0.889021       -0.463327    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97226782     iterations=    10 aa     0.757407        -2.36214        0.779898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93832591     iterations=    12 aa     0.801067E-01    0.792041         1.48219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96272819     iterations=    16 aa    -0.149308        0.923303        -1.26496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39017705     iterations=     7 aa      1.61984        0.715302         1.37557    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55918276     iterations=     7 aa      2.59007         1.08414       -0.606760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38350646     iterations=    10 aa      2.53173       -0.426406         1.76447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96272819     iterations=    17 aa     0.515778         1.02997        -2.39405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84767694     iterations=    24 aa      2.19278        0.420753       -0.771437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52935317     iterations=     8 aa     -1.32008       -0.934133       -0.935281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57647107     iterations=     6 aa     0.517908       -0.168449        -2.93861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55168949     iterations=     8 aa     0.808669E-01   -0.134843       -0.490912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62542972     iterations=    12 aa     0.918663        0.782878        -2.02684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66775629     iterations=    15 aa      1.07832        -2.34769        -1.82510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71201533     iterations=    10 aa    -0.508850         1.18362       -0.536341    
guidesymopt> BEST orientation guidesym value     -20.97226782     for aa     0.6872488964        -2.372892408        0.7559965458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0776039     RMS=    0.4997147845E-02
guidesymcheck> mean and sd:         0.4537361989        0.2971570731 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4822925496        0.3469483830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8221896059        2.3457252707       -3.5265335562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38900 E=    -120.076232364824     steps=   70 RMS= 0.58272E-02 Markov E=    -120.077603910185     t=     2362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38901 E=    -118.990017064026     steps=  116 RMS= 0.74844E-02 Markov E=    -120.076232364824     t=     2362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38902 E=    -120.161947040354     steps=  114 RMS= 0.49528E-02 Markov E=    -120.076232364824     t=     2362.7
guidesymopt> initial guidesym value for identity orientation=    -20.83469165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09302525    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14250944     iterations=    11 aa     -1.15425       -0.777039E-01    -1.35710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66740520     iterations=     7 aa     -1.76989       -0.645558E-01    -2.35288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76767260     iterations=     9 aa      1.14758        -1.97881         1.16002    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16590706     iterations=    14 aa      2.16330        -1.93377         1.13244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01848073     iterations=    13 aa     0.124739         1.18114         1.45455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77569766     iterations=     8 aa    -0.483975        0.896984        0.641437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85800356     iterations=    13 aa     0.993355         1.76278         1.80619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01848073     iterations=     9 aa     -1.30476        -1.62482        0.296746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82777979     iterations=     6 aa     0.762696       -0.432126         2.75868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04093489     iterations=     9 aa     -1.04257       -0.598444        0.339557    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77569766     iterations=    10 aa     0.514413        0.935539        -1.17761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14250944     iterations=    16 aa     -1.61195         2.02513         1.49633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82777979     iterations=    15 aa    -0.806103        0.804586E-01    -2.46616    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23376549     iterations=    10 aa     0.864834         1.14228        -2.61309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09370253     iterations=    27 aa     0.957318        0.152783         1.99403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70444044     iterations=    11 aa     -2.06078        -2.41140        0.614593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66740520     iterations=    14 aa    -0.634973        -1.15336       -0.713606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78153419     iterations=     7 aa     0.207783E-02     1.60578        0.218957    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77829988     iterations=    12 aa      2.47952        -1.84013        0.538156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75132180     iterations=     9 aa    -0.923871         2.45938        0.836400E-02
guidesymopt> BEST orientation guidesym value     -21.23376549     for aa     0.8648336273         1.142276325        -2.613087483     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1619470     RMS=    0.4952811076E-02
guidesymcheck> mean and sd:         0.4530500830        0.3149514157 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6048575550        1.6048575550       -3.7269871666
guidesymcheck> mean and sd:         0.4712802420        0.3486001604 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5730111437        2.5841286058       -3.8199199112
      49        1.7865463956        2.3597293907       -3.5855023108
guidesymcheck> suggest replacing atom       49 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38903 E=     -119.6138724730 steps=   89 RMS= 0.67356E-02                               t=     2362.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38904 E=     -119.2633619108 steps=   84 RMS= 0.67379E-02                               t=     2362.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38905 E=    -119.662219894500     steps=  107 RMS= 0.69324E-02 Markov E=    -120.161947040354     t=     2362.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38906 E=    -119.169303425570     steps=  146 RMS= 0.69552E-02 Markov E=    -120.161947040354     t=     2363.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38907 E=    -120.121803476829     steps=   66 RMS= 0.77181E-02 Markov E=    -120.161947040354     t=     2363.0
guidesymopt> initial guidesym value for identity orientation=    -20.97466329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25718951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.24094635     iterations=    13 aa     -1.18770         2.00995       -0.155146    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00108755     iterations=     7 aa      1.08336         1.66469         1.72599    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86787076     iterations=    10 aa     -2.08182        -1.19772        -1.24877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10046141     iterations=    11 aa    -0.417123        -2.15158        0.842070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97644890     iterations=    10 aa      2.91455         1.15039        0.218488E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82270677     iterations=     8 aa      1.24740       -0.178607       -0.969667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00524245     iterations=    20 aa      1.31341       -0.170246        0.865700E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12423660     iterations=     9 aa      1.99969       -0.397182       -0.645078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81447212     iterations=    11 aa      2.55363       -0.655457        0.146861    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.42376885     iterations=     9 aa      1.90142        0.804550       -0.561837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00524245     iterations=    21 aa     -1.68179        0.719371       -0.317076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89168818     iterations=    18 aa     0.291451        0.222297         2.42058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90719950     iterations=    12 aa    -0.372655       -0.412413        -2.81385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93186233     iterations=    12 aa      2.18092         1.44666       -0.454093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24846182     iterations=    10 aa    -0.890082        0.985898         2.66812    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42376885     iterations=    23 aa    -0.926305       -0.652061       -0.417541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90719950     iterations=     8 aa     -2.04634         1.84906        0.749099E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25718951     iterations=    23 aa     0.639858        0.388520       -0.552589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79517895     iterations=     9 aa     -1.13294       -0.321346        -2.75824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66137051     iterations=    15 aa     0.475610        -1.36649       -0.605647    
guidesymopt> BEST orientation guidesym value     -21.42376885     for aa      1.901423210        0.8045501816       -0.5618370604     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1218035     RMS=    0.7718110892E-02
guidesymcheck> mean and sd:         0.4566582671        0.3399942744 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4445013592        0.3241553943 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38908 E=    -119.822177600050     steps=   97 RMS= 0.64191E-02 Markov E=    -120.121803476829     t=     2363.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38909 E=    -120.267051199738     steps=  100 RMS= 0.78666E-02 Markov E=    -120.121803476829     t=     2363.2
guidesymopt> initial guidesym value for identity orientation=    -20.69841600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74724581    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01408949     iterations=    21 aa     0.947591       -0.459515        0.525303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76532375     iterations=     8 aa     -1.00980        -1.57603         1.73477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74724581     iterations=     9 aa     -2.71151        -1.60278       -0.104043    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25255092     iterations=    10 aa      2.17615        0.345244       -0.738731    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25255092     iterations=    15 aa    -0.630337       -0.819299        0.226830    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74724581     iterations=     8 aa    -0.443958E-01    0.499138E-01    0.879954E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89084422     iterations=    15 aa     -1.85619       -0.389471        0.526901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58731921     iterations=    14 aa      2.27191        -1.23729       -0.926678E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71259508     iterations=    13 aa      1.12453        0.979923        0.922231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01408949     iterations=     9 aa    -0.993578         1.88316       -0.411297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64614774     iterations=     8 aa    -0.124025       -0.296348        -2.00924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46872695     iterations=     9 aa     -1.23230        -1.96097       -0.576558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02387528     iterations=    12 aa      1.36638        -1.50996        0.282797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65127683     iterations=    10 aa     0.310653        0.605860         1.19272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58731921     iterations=     8 aa    -0.563708        0.442289E-01    0.574252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55256511     iterations=    11 aa    -0.337662E-01     1.28889         2.55704    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25255092     iterations=     8 aa     0.790490E-01     2.23878        0.860942    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25255092     iterations=     8 aa    -0.345779         2.28959         1.05230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89084422     iterations=     9 aa     -1.86317       -0.319167        0.476339    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25255092     iterations=    19 aa      1.63145         1.34236       -0.121731    
guidesymopt> BEST orientation guidesym value     -21.25255092     for aa      1.631450449         1.342363935       -0.1217314214     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2670512     RMS=    0.7866632753E-02
guidesymcheck> mean and sd:         0.4533208926        0.3270031366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.6906363615        1.6906363615       -3.5253478120
guidesymcheck> mean and sd:         0.4312491163        0.2967911227 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38910 E=    -119.626066905421     steps=   96 RMS= 0.38641E-02 Markov E=    -120.267051199738     t=     2363.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38911 E=    -119.872840201284     steps=  133 RMS= 0.56067E-02 Markov E=    -120.267051199738     t=     2363.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38912 E=    -120.102664762226     steps=   71 RMS= 0.72907E-02 Markov E=    -120.267051199738     t=     2363.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38913 E=    -118.428430685537     steps=   98 RMS= 0.79376E-02 Markov E=    -120.267051199738     t=     2363.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38914 E=    -119.768277856037     steps=  136 RMS= 0.78378E-02 Markov E=    -120.267051199738     t=     2363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38915 E=    -119.321397412914     steps=  112 RMS= 0.78028E-02 Markov E=    -120.267051199738     t=     2363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38916 E=    -120.140926043382     steps=   78 RMS= 0.79453E-02 Markov E=    -120.267051199738     t=     2363.6
guidesymopt> initial guidesym value for identity orientation=    -20.80004009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90802002    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63208559     iterations=    12 aa     0.946856        -1.82896        0.627304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72734565     iterations=     9 aa    -0.923924        0.839623        0.579277E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92885690     iterations=    18 aa    -0.606947         2.18531       -0.687998    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08461472     iterations=    10 aa      2.01598         2.01239         1.28230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05551069     iterations=    24 aa     -1.17660        0.304060         1.38968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78358569     iterations=    12 aa    -0.604926E-01    0.872872         1.30170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82277216     iterations=     9 aa     0.588323E-01     1.06207         1.34838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83329130     iterations=     7 aa     -2.49655        -1.67852       -0.241614    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62207799     iterations=    10 aa      2.84161       -0.412213E-01    -1.52639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67547543     iterations=     9 aa     0.686879       -0.207965        -1.59174    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08461472     iterations=     9 aa    -0.848045        0.234547        0.927909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83329130     iterations=    10 aa    -0.151534        0.167223         1.59832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83329130     iterations=    20 aa     0.148202        0.160778        -1.35263    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41145317     iterations=    16 aa     -1.17412        0.638630        -2.31239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90802002     iterations=     8 aa      3.06773        0.154023        0.951385E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66021081     iterations=    15 aa     -2.72414        -1.40885        0.467039    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63208559     iterations=    12 aa    -0.845257        -1.85787       -0.519975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92885690     iterations=    14 aa     -1.89731         1.08517        0.181366    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92885690     iterations=    10 aa     0.985935        0.918848         2.55785    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41145317     iterations=    13 aa     0.321443         2.19143        0.719590    
guidesymopt> BEST orientation guidesym value     -21.41145317     for aa     0.3214425792         2.191432363        0.7195904421     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1409260     RMS=    0.7945293654E-02
guidesymcheck> mean and sd:         0.4221258704        0.3089876105 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4167493478        0.2973844975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38917 E=    -120.065390874801     steps=   56 RMS= 0.60321E-02 Markov E=    -120.140926043382     t=     2363.7
guidesymopt> initial guidesym value for identity orientation=    -20.89491832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98342198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00656104     iterations=    14 aa     0.516709         2.42348        -1.14071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81058457     iterations=    10 aa      1.35474        -1.34894       -0.521029E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00656104     iterations=    10 aa     -2.30002       -0.419077E-01    0.757290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98342198     iterations=    14 aa    -0.293227E-01    0.851955E-01    -1.01598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83210421     iterations=    14 aa     -2.55624        0.760017        -1.09418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84166178     iterations=     8 aa     -1.36531        0.841781         2.58536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98342198     iterations=    12 aa    -0.753724E-01    0.432675E-01    0.419495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68002449     iterations=    11 aa     0.405620E-02    -1.28045        0.549566    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00656104     iterations=    19 aa     0.798038       -0.520273        0.179934    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.45445307     iterations=     9 aa      1.23178        -1.00700         2.87610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79881262     iterations=    11 aa     0.278357        -2.03855        -2.28224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21423295     iterations=     8 aa     -1.78090        -2.16063        -1.27110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62136385     iterations=    10 aa    -0.849618        0.653502        -1.14239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95364794     iterations=     7 aa      1.43633         1.55983        0.461341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83210421     iterations=    22 aa     -2.52930        0.992568        -1.14324    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45445307     iterations=    11 aa      2.02804        -1.80985        -1.49731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69450193     iterations=     9 aa     0.797690        -1.91201        0.508096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86352889     iterations=    10 aa     0.541555        0.821667        0.392763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65381549     iterations=     8 aa     0.897722        0.215567        0.672730E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00656104     iterations=    13 aa      1.00403       -0.755011E-01     1.10398    
guidesymopt> BEST orientation guidesym value     -21.45445307     for aa      2.028042757        -1.809852580        -1.497309722     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0653909     RMS=    0.6032098656E-02
guidesymcheck> mean and sd:         0.4249389199        0.3151877688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4195479706        0.2941558962 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38918 E=    -119.349601899901     steps=   95 RMS= 0.61840E-02 Markov E=    -120.065390874801     t=     2363.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38919 E=    -118.379495206338     steps=  193 RMS= 0.60386E-02 Markov E=    -120.065390874801     t=     2363.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38920 E=    -119.710853994967     steps=   84 RMS= 0.69665E-02 Markov E=    -120.065390874801     t=     2363.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38921 E=    -120.312372930764     steps=  195 RMS= 0.74902E-02 Markov E=    -120.065390874801     t=     2364.0
guidesymopt> initial guidesym value for identity orientation=    -20.73563111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23998853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03312051     iterations=    10 aa     -1.73673       -0.140666        -1.79576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.19086653     iterations=     9 aa      2.24626         1.60174         1.40443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17707554     iterations=    18 aa      2.02312         1.83458        -1.49498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.19086653     iterations=    11 aa    -0.728616        0.608090        0.379737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80537687     iterations=     6 aa     0.806491        0.163760E-01    0.480124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82241103     iterations=    13 aa     0.114153        0.413300         2.10322    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.56477081     iterations=    13 aa    -0.344710       -0.966567        0.840877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76301832     iterations=    11 aa      1.14906         1.00473        0.847326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03895513     iterations=    29 aa     0.157727         1.12721         1.61065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82413915     iterations=    15 aa    -0.778386        -2.20500        0.256338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78721258     iterations=     9 aa    -0.108400        0.105732E-01   -0.541516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90394011     iterations=     8 aa     -1.07411        -2.03431         1.70170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56806335     iterations=    10 aa     0.877504E-01     1.57277        -1.37236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74579636     iterations=     7 aa     -1.20573        0.333779         2.36729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85456620     iterations=    13 aa     0.261792       -0.153187E-01     1.84475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23998853     iterations=    10 aa      2.16199       -0.724259       -0.921347    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.56477081     iterations=    10 aa      1.31868        -2.76691        -1.57410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55750003     iterations=    17 aa    -0.350737        -1.39201       -0.987179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66586737     iterations=    12 aa    -0.309866         1.27510        -2.12885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05515702     iterations=    11 aa     -1.17096        -1.29713        -1.02215    
guidesymopt> BEST orientation guidesym value     -21.56477081     for aa    -0.3447097332       -0.9665667305        0.8408768720     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3123729     RMS=    0.7490159216E-02
guidesymcheck> mean and sd:         0.4128090830        0.3020006462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5081932990        1.5081932990       -3.7886827385
guidesymcheck> mean and sd:         0.4227889707        0.3065831801 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38922 E=    -119.893490646938     steps=  155 RMS= 0.64334E-02 Markov E=    -120.312372930764     t=     2364.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38923 E=    -119.378935392895     steps=  123 RMS= 0.78098E-02 Markov E=    -120.312372930764     t=     2364.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38924 E=    -120.676383446286     steps=  102 RMS= 0.64331E-02 Markov E=    -120.312372930764     t=     2364.3
guidesymopt> initial guidesym value for identity orientation=    -20.81984626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26746190    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26746190     iterations=    17 aa    -0.394660        -1.19771        -1.86546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91073582     iterations=    14 aa     0.841590       -0.339402         1.16885    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69689078     iterations=     8 aa      1.74014        0.666036E-01    0.359435    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34301209     iterations=    19 aa     0.140900        -1.12266         1.77648    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34301209     iterations=     8 aa     -1.26940         2.28823         1.35027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12235130     iterations=    14 aa     0.523182        0.924520        0.903240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91073582     iterations=    12 aa      1.03575         2.28462       -0.951238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.26746190     iterations=    10 aa     -2.29488       -0.619617         1.24387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49968305     iterations=     5 aa      1.52676        0.502422       -0.240339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91073582     iterations=     7 aa      2.25587         1.66878        -1.27064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85018187     iterations=    20 aa      3.06306       -0.574842       -0.823062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99162194     iterations=    12 aa     -1.47681        0.945652         1.64055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.26746190     iterations=    12 aa      1.16128       -0.771864E-01     1.38880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85018187     iterations=     9 aa      1.70974         2.08276       -0.442317    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18589361     iterations=    10 aa      2.21237       -0.456835        0.461990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71874562     iterations=    21 aa     0.368110        -3.10325        0.604062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26746190     iterations=    28 aa    -0.624575        -1.18701        -2.14563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.26746190     iterations=    17 aa     0.459703       -0.970158       -0.519981    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34301209     iterations=    14 aa     0.998007E-01     2.31974        0.886908    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34301209     iterations=    26 aa     0.699788         2.12285        0.600150    
guidesymopt> BEST orientation guidesym value     -21.34301209     for aa     -1.269403833         2.288225029         1.350271623     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6763834     RMS=    0.6433128410E-02
guidesymcheck> mean and sd:         0.4506557497        0.3357132734 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4801345898        1.4801345898       -3.8099414937
guidesymcheck> mean and sd:         0.4424784893        0.3189356609 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4934359844        2.3794181580       -3.0948420338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38925 E=    -120.677199075464     steps=   71 RMS= 0.64490E-02 Markov E=    -120.676383446286     t=     2364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38926 E=    -120.053597308079     steps=   83 RMS= 0.78116E-02 Markov E=    -120.677199075464     t=     2364.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38927 E=    -118.762986859333     steps=  128 RMS= 0.74249E-02 Markov E=    -120.677199075464     t=     2364.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38928 E=    -119.654029831737     steps=   85 RMS= 0.79108E-02 Markov E=    -120.677199075464     t=     2364.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38929 E=    -119.968753229205     steps=   69 RMS= 0.76481E-02 Markov E=    -120.677199075464     t=     2364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38930 E=    -120.676175825494     steps=   67 RMS= 0.70278E-02 Markov E=    -120.677199075464     t=     2364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38931 E=    -120.281116744230     steps=   64 RMS= 0.49102E-02 Markov E=    -120.676175825494     t=     2364.6
guidesymopt> initial guidesym value for identity orientation=    -20.69450850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71138180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17524933     iterations=    10 aa     -1.50586        -1.48722        0.688688E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80215093     iterations=    13 aa      1.86434       -0.768680         1.77302    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17524933     iterations=    14 aa     0.993661        0.340846       -0.710692    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34542567     iterations=    13 aa    -0.807613       -0.566774       -0.244510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71580192     iterations=     8 aa    -0.516297         1.90121        -1.97781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31613915     iterations=     8 aa     -1.84852         1.23695       -0.507821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72709873     iterations=    11 aa     0.284232        0.397137E-01     2.89876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58022310     iterations=     6 aa     -1.40261       -0.614641        -1.88249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17524933     iterations=     8 aa     0.274501         1.04843         1.07592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48135639     iterations=     8 aa     -1.03877        -1.91845        -1.73331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80215093     iterations=    17 aa     -2.37373       -0.446067         2.51803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70475860     iterations=    10 aa     -2.71192         1.63112       -0.285629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29928537     iterations=    11 aa    -0.144981       -0.950204         2.54041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17524933     iterations=    18 aa    -0.454410        -2.16431        0.746329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18652697     iterations=     7 aa    -0.897238        0.218649        0.791876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51025711     iterations=    10 aa    -0.940577        -1.30980       -0.216288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47626528     iterations=     6 aa    -0.856957        0.847218        -1.50555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17524933     iterations=    17 aa     -1.04435        -1.87038        0.402582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18652697     iterations=    10 aa      2.35905        0.150903        0.757675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64417013     iterations=    17 aa      2.73966        0.837118       -0.810083    
guidesymopt> BEST orientation guidesym value     -21.34542567     for aa    -0.8076131711       -0.5667744826       -0.2445099911     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2811167     RMS=    0.4910220743E-02
guidesymcheck> mean and sd:         0.4185116196        0.3420179707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.9389894019        1.9389894019       -3.4096474155
guidesymcheck> mean and sd:         0.4299552909        0.3323419983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38932 E=    -119.945949334392     steps=  107 RMS= 0.66213E-02 Markov E=    -120.281116744230     t=     2364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38933 E=    -120.569170392509     steps=   81 RMS= 0.74674E-02 Markov E=    -120.281116744230     t=     2364.8
guidesymopt> initial guidesym value for identity orientation=    -20.69710323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17257946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16113722     iterations=     9 aa    -0.573320         2.01394       -0.619933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09331985     iterations=     9 aa    -0.856682        0.323481        0.563720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67942258     iterations=     6 aa     0.900635         1.70236       -0.614998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09331985     iterations=    10 aa    -0.565556        0.713627       -0.440473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59496060     iterations=     9 aa     -1.47875       -0.276532         1.59231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16113722     iterations=    11 aa     -1.65122         1.20124        0.205961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70196020     iterations=     8 aa     0.928550E-02    0.217876        0.429181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09331985     iterations=    17 aa    -0.983390       -0.578092         2.18991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09331985     iterations=     7 aa    -0.358489        -2.46743        -1.04880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59729626     iterations=     8 aa      1.40822        -1.41666         2.16142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72906106     iterations=    14 aa    -0.566316         3.09999        0.657965E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95518016     iterations=    11 aa     -2.13063       -0.195773        -1.96987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85093754     iterations=     7 aa    -0.713656         1.36735        -2.69330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84636898     iterations=     8 aa    -0.201991         2.19080        0.727942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16113722     iterations=    18 aa     0.157481         2.20190        -1.02268    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17257946     iterations=    11 aa     0.526915        -2.33560         1.22171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16113722     iterations=     8 aa     -2.20474       -0.128564         1.02517    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.47687903     iterations=     6 aa     0.614850         2.14022        0.606421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77216967     iterations=     8 aa     0.121765       -0.534711        0.484436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37037095     iterations=    16 aa     -2.33234       -0.368620         1.88439    
guidesymopt> BEST orientation guidesym value     -21.47687903     for aa     0.6148504478         2.140215414        0.6064214847     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5691704     RMS=    0.7467357068E-02
guidesymcheck> mean and sd:         0.4135447567        0.3404390409 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4057271936        0.3602807373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.0906584432        3.2582843257       -3.4683312027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38934 E=    -119.493317815368     steps=  144 RMS= 0.67456E-02 Markov E=    -120.569170392509     t=     2364.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38935 E=    -118.420204306731     steps=  135 RMS= 0.61080E-02 Markov E=    -120.569170392509     t=     2365.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38936 E=    -120.677116006475     steps=   65 RMS= 0.66490E-02 Markov E=    -120.569170392509     t=     2365.0
guidesymopt> initial guidesym value for identity orientation=    -20.80792018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15207936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74507160     iterations=    14 aa      2.88998       -0.990269        0.935577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92808599     iterations=    14 aa    -0.123309       -0.528798       -0.394922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22173541     iterations=    12 aa     0.561824         2.22955        -1.15162    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10069385     iterations=    24 aa     0.295553         1.15428        -2.05893    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69502631     iterations=    12 aa      1.42533        0.883975        0.791124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15207936     iterations=    10 aa     -2.40674        0.484827       -0.849649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68410627     iterations=    20 aa    -0.686656         1.40584        -1.83229    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22173541     iterations=    10 aa      1.83958         1.90204        -1.58120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18088795     iterations=    16 aa      1.13306       -0.291391E-01    -1.38524    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75158986     iterations=    24 aa      2.05039        0.395778         2.81825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63903303     iterations=     9 aa     -1.75828       -0.897306         1.05256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15154912     iterations=    18 aa      1.64939       -0.951816         1.63360    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22173541     iterations=    12 aa    -0.246364        -1.21574        -1.67911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15154912     iterations=    26 aa     -2.28195        0.184179        -2.19749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18088795     iterations=     7 aa      1.09469        -2.25837         1.36629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68410627     iterations=     7 aa      1.83874       -0.292475E-02    0.154383E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74507160     iterations=     8 aa    -0.158248        0.622742         1.29733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54731251     iterations=     7 aa     -1.82165        -1.92725        0.998922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15154912     iterations=     6 aa      1.73818       -0.865143         1.71392    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.49854209     iterations=    18 aa      2.24672        0.325188       -0.668384    
guidesymopt> BEST orientation guidesym value     -21.49854209     for aa      2.246724000        0.3251875123       -0.6683836420     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6771160     RMS=    0.6648971544E-02
guidesymcheck> mean and sd:         0.4296521006        0.3269182119 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4313401296        0.3308744276 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5540682457        2.5764478842       -3.0841321548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38937 E=    -120.066209695718     steps=   58 RMS= 0.71713E-02 Markov E=    -120.677116006475     t=     2365.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38938 E=    -119.792158261223     steps=   76 RMS= 0.79707E-02 Markov E=    -120.677116006475     t=     2365.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38939 E=    -120.446842640360     steps=   91 RMS= 0.70149E-02 Markov E=    -120.677116006475     t=     2365.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38940 E=    -120.674244880622     steps=   85 RMS= 0.78616E-02 Markov E=    -120.677116006475     t=     2365.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38941 E=    -118.318113957932     steps=   97 RMS= 0.77780E-02 Markov E=    -120.674244880622     t=     2365.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38942 E=    -120.675800527221     steps=  124 RMS= 0.69941E-02 Markov E=    -120.674244880622     t=     2365.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38943 E=    -120.674636726171     steps=   91 RMS= 0.72329E-02 Markov E=    -120.675800527221     t=     2365.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38944 E=    -119.552502866180     steps=  131 RMS= 0.77546E-02 Markov E=    -120.674636726171     t=     2365.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38945 E=    -120.675523552016     steps=  132 RMS= 0.79679E-02 Markov E=    -120.674636726171     t=     2365.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38946 E=    -120.088428395987     steps=  125 RMS= 0.68977E-02 Markov E=    -120.675523552016     t=     2365.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38947 E=    -119.439280942050     steps=  102 RMS= 0.70531E-02 Markov E=    -120.675523552016     t=     2365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38948 E=    -120.674746227536     steps=   55 RMS= 0.79751E-02 Markov E=    -120.675523552016     t=     2365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38949 E=    -118.682463661236     steps=   71 RMS= 0.68148E-02 Markov E=    -120.674746227536     t=     2365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38950 E=    -120.245922171647     steps=   93 RMS= 0.60272E-02 Markov E=    -120.674746227536     t=     2365.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.82246914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65091753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06566665     iterations=     8 aa     0.886985        -1.46640        0.821537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98311811     iterations=    12 aa    -0.241531        0.362107E-01     3.08299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74137637     iterations=    13 aa     -1.10941        -1.82736        -1.21891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97604200     iterations=    13 aa    -0.610601        0.607583       -0.301741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07433035     iterations=    15 aa     0.957447        0.306798         2.00404    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.65091753     iterations=    16 aa     -1.02857         2.28957         1.25255    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68439997     iterations=    22 aa     -1.54548       -0.866532E-01    0.277545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70178153     iterations=     7 aa     0.365004        0.631872E-02   -0.203496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84758144     iterations=     7 aa    -0.241059E-01   -0.595626E-01     1.66841    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.65091753     iterations=    12 aa    -0.166689        -1.02942         1.14223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75542727     iterations=     9 aa     -1.56106         1.15156       -0.360491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06566665     iterations=    14 aa      2.13326        0.352691E-02    -2.30304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70515723     iterations=    10 aa    -0.676763E-01     1.40625         2.43587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90895826     iterations=    11 aa      2.28891        0.175635         1.10296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47830014     iterations=     9 aa    -0.215032        -1.51722        -1.03923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17981612     iterations=    22 aa    -0.169958        -1.15936        -1.45939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17981612     iterations=    16 aa      1.22989        0.114593         1.77595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76985662     iterations=    10 aa    -0.235038       -0.177673       -0.971834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06566665     iterations=     9 aa     -1.52107        0.864656         1.64208    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48670995     iterations=     6 aa     0.298402         1.77899         2.13568    
guidesymopt> BEST orientation guidesym value     -21.65091753     for aa      1.037621245         1.916929193        0.3316801028     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2459222     RMS=    0.6027190470E-02
guidesymcheck> mean and sd:         0.3874048256        0.3137520833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3736377045        1.3736377045       -3.0663810320
guidesymcheck> mean and sd:         0.3738005821        0.3039897419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5896923944        2.4285315854       -3.0069278496
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38951 E=    -120.245490155288     steps=  111 RMS= 0.77310E-02 Markov E=    -120.245922171647     t=     2365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38952 E=    -119.327928543616     steps=  118 RMS= 0.72375E-02 Markov E=    -120.245490155288     t=     2366.0
guidesymopt> initial guidesym value for identity orientation=    -20.68681207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14349006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14294125     iterations=    17 aa      1.11310       -0.197827         1.19888    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14294125     iterations=     8 aa      1.24003        0.641332         2.32054    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14294125     iterations=    10 aa     0.567190       -0.894949       -0.296801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64996454     iterations=    11 aa     -3.00947        0.708662       -0.389317    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.48900091     iterations=    12 aa    -0.870334       -0.443431       -0.501530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77531212     iterations=    14 aa    -0.467321E-01   -0.706366E-01    0.325959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14349006     iterations=     7 aa     0.770062        0.360442       -0.454883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80830989     iterations=    11 aa     0.119257         1.53589        0.846171E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66680865     iterations=    18 aa      2.22347        0.369219        -1.28952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79814671     iterations=    12 aa     -1.15258        -1.45981        -1.07945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67971536     iterations=    11 aa     -1.53487        0.235910       -0.216515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77531212     iterations=    11 aa    -0.100680        0.352005E-01    -2.31750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91509659     iterations=    20 aa     -1.20704       -0.339454         2.14113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14294125     iterations=    12 aa     0.454858       -0.967254       -0.523254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00994863     iterations=    13 aa    -0.790138        -2.51623        -1.26202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14349006     iterations=    12 aa     -2.41686        0.584140       -0.884175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66680865     iterations=     7 aa     -1.09531       -0.613438        -1.24999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14349006     iterations=    11 aa    -0.937931E-01    0.982694         1.83751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14294125     iterations=     8 aa      1.06058       -0.315138        0.997559    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48900091     iterations=    10 aa     0.454793        -1.13587         2.18244    
guidesymopt> BEST orientation guidesym value     -21.48900091     for aa     0.4547929858        -1.135865323         2.182437961     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3279285     RMS=    0.7237543810E-02
guidesymcheck> mean and sd:         0.3798343630        0.2854978249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3810484985        1.3810484985       -3.4383522722
guidesymcheck> mean and sd:         0.3844935566        0.2871397642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2487471146        2.0950992100       -3.1911426963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38953 E=    -119.825199137090     steps=  126 RMS= 0.77468E-02 Markov E=    -119.327928543616     t=     2366.1
guidesymopt> initial guidesym value for identity orientation=    -20.36671664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79761012    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02020962     iterations=    16 aa    -0.792923        -2.23223        0.566807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61970519     iterations=    10 aa     0.350605        -1.74518        -1.97858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75040039     iterations=    13 aa      1.25184         1.16422         1.10073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52432828     iterations=    10 aa      1.71756        0.703015         2.45560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58558154     iterations=    14 aa     -1.06854        -1.68100        0.974661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44976990     iterations=    11 aa    -0.521376         1.27479        -1.94780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79761012     iterations=    11 aa     -2.25618        -1.73018        -1.53760    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02020962     iterations=    19 aa     0.886997        0.716459E-01    -1.09762    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42481090     iterations=     7 aa    -0.176569        -1.04498         1.10496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51784045     iterations=     7 aa     0.993700        -2.20457         1.67983    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02020962     iterations=    16 aa     -2.32113         1.12773        -1.03973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89596172     iterations=    13 aa     -1.44127        -1.00854        -1.18867    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42481090     iterations=    13 aa      1.88232         1.05857       -0.331571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57182695     iterations=     6 aa     0.654187         2.77206        0.833073E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39166797     iterations=    14 aa     -2.10801         2.42270       -0.333297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28717632     iterations=    11 aa      1.02349       -0.392808        0.654537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89596172     iterations=     7 aa     -1.13734         1.27454         1.40440    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42481090     iterations=    16 aa    -0.836234       -0.561208       -0.376744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64283421     iterations=    25 aa      1.05976       -0.755302         2.47591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02020962     iterations=    14 aa     -1.35469        -1.87886        0.286833    
guidesymopt> BEST orientation guidesym value     -21.42481090     for aa      1.882315892         1.058569728       -0.3315706819     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8251991     RMS=    0.7746799149E-02
guidesymcheck> mean and sd:         0.3854083098        0.2963566415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4008836780        1.4008836780       -3.1058100706
guidesymcheck> mean and sd:         0.3531548607        0.2456239009 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38954 E=    -119.220162560413     steps=   92 RMS= 0.76839E-02 Markov E=    -119.825199137090     t=     2366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38955 E=    -119.249951169029     steps=   97 RMS= 0.79328E-02 Markov E=    -119.825199137090     t=     2366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38956 E=    -119.145139111281     steps=  100 RMS= 0.75125E-02 Markov E=    -119.825199137090     t=     2366.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38957 E=    -119.423089084240     steps=  192 RMS= 0.71062E-02 Markov E=    -119.825199137090     t=     2366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38958 E=    -120.125042261767     steps=  115 RMS= 0.61459E-02 Markov E=    -119.825199137090     t=     2366.5
guidesymopt> initial guidesym value for identity orientation=    -20.32716035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09039580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17564184     iterations=    14 aa      2.27351       -0.318852        -1.09527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54515967     iterations=     8 aa      1.31002       -0.398378         1.54102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61198110     iterations=    10 aa      1.11279        -1.49637        0.429063    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17564184     iterations=    27 aa    -0.969611       -0.479159       -0.634248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09039580     iterations=    15 aa     0.153452        -2.50768        0.956432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26106957     iterations=    11 aa     0.263084        0.270745E-02    -2.18755    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18390779     iterations=    10 aa    -0.217669         2.15482       -0.835995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65877379     iterations=    14 aa      1.52410       -0.604727       -0.642736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43416108     iterations=    14 aa    -0.240947         1.58691        -1.59930    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18390779     iterations=    10 aa      1.18391         1.00222         2.55331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09039580     iterations=    16 aa    -0.592269        -2.31901        0.686565    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18390779     iterations=    10 aa      1.12243       -0.229025         1.03282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17564184     iterations=    17 aa    -0.747990       -0.752842       -0.390440E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09039580     iterations=    11 aa    -0.926691        -2.16115        0.538815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54121767     iterations=    15 aa     0.290377        0.667119       -0.447108E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65877379     iterations=     6 aa    -0.370616        -1.95303         1.99802    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18390779     iterations=    12 aa     0.602591       -0.915033       -0.377786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80668575     iterations=    10 aa     -2.06661        -1.89992        -1.42203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47303065     iterations=    11 aa     0.521303         1.76448         2.40496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09039580     iterations=     6 aa     0.930253       -0.138265        -1.46349    
guidesymopt> BEST orientation guidesym value     -21.18390779     for aa      1.122432569       -0.2290246267         1.032817452     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1250423     RMS=    0.6145859489E-02
guidesymcheck> mean and sd:         0.4082735198        0.2724610914 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4152425949        0.2996206934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5578108636        2.0368546358       -3.5662902641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38959 E=    -120.163968710016     steps=   77 RMS= 0.79323E-02 Markov E=    -120.125042261767     t=     2366.5
guidesymopt> initial guidesym value for identity orientation=    -20.46539049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85401484    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42562880     iterations=     9 aa    -0.314784       -0.750588       -0.485335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59908581     iterations=     9 aa     0.226455       -0.223129         2.38059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59908581     iterations=    13 aa      1.39333         2.53775       -0.348815E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23772819     iterations=    10 aa      2.09423        0.516112       -0.690961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77790819     iterations=    10 aa    -0.812856        0.561795       -0.484099E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42074756     iterations=    10 aa     0.282883        -2.31235         2.31126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13648942     iterations=     9 aa      1.01303       -0.638297        -2.45040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13648942     iterations=    17 aa     0.701009        0.548417       -0.214460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13648942     iterations=    10 aa     0.286587        0.874879        0.885724    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62733822     iterations=     8 aa     0.694674       -0.387580       -0.342257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51082071     iterations=    10 aa     -1.28343         2.84570        0.172064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61508134     iterations=    12 aa    -0.327016         1.77992         1.17935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41954207     iterations=    11 aa      1.30363        0.811375        0.699477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56649071     iterations=    10 aa     -1.65677        0.970742       -0.277461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72760001     iterations=    27 aa      1.39459        -1.20453         1.54509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56649071     iterations=     9 aa    -0.737119E-01    -1.59186        -2.16677    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23772819     iterations=    14 aa     0.329105        -1.20675         1.81307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13648942     iterations=    12 aa     -2.36133         1.05094        -1.14507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73162148     iterations=     7 aa     0.473347E-01     1.37586         2.26051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05568524     iterations=    11 aa     -1.57078         1.54381        0.140491    
guidesymopt> BEST orientation guidesym value     -21.23772819     for aa     0.3291048176        -1.206752805         1.813074480     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1639687     RMS=    0.7932311099E-02
guidesymcheck> mean and sd:         0.3930966624        0.2814271459 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.2383099781        1.2383099781       -3.0487271072
      64        1.3299659927        1.3299659927       -3.5319445077
guidesymcheck> suggest replacing atom       64 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38960 E=     -119.2249679083 steps=   57 RMS= 0.74736E-02                               t=     2366.6
guidesymcheck> suggest replacing atom       16 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38961 E=     -119.8722946898 steps=   55 RMS= 0.61838E-02                               t=     2366.6
guidesymcheck> mean and sd:         0.4025096643        0.2845847228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4165836112        1.7487536324       -3.0365009542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38962 E=    -119.419739142850     steps=   97 RMS= 0.70473E-02 Markov E=    -120.163968710016     t=     2366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38963 E=    -119.746785890401     steps=  130 RMS= 0.57967E-02 Markov E=    -120.163968710016     t=     2366.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38964 E=    -118.655166304724     steps=  112 RMS= 0.74865E-02 Markov E=    -120.163968710016     t=     2366.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38965 E=    -118.965055183925     steps=   96 RMS= 0.74684E-02 Markov E=    -120.163968710016     t=     2366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38966 E=    -118.174684680199     steps=   81 RMS= 0.75005E-02 Markov E=    -120.163968710016     t=     2366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38967 E=    -120.164531052323     steps=   72 RMS= 0.75017E-02 Markov E=    -120.163968710016     t=     2367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38968 E=    -120.193921843485     steps=  108 RMS= 0.64653E-02 Markov E=    -120.164531052323     t=     2367.0
guidesymopt> initial guidesym value for identity orientation=    -20.33789754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08980552    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08980552     iterations=     8 aa     0.617251        0.590195       -0.665222E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26209527     iterations=     8 aa     -1.51879        0.933689        0.670064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58661938     iterations=    15 aa    -0.479787        0.724741         1.79969    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32395820     iterations=    15 aa     0.616368         2.03315        0.570395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50792583     iterations=    10 aa     0.396551        -1.51701        -2.69602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08227197     iterations=    10 aa      2.71552       -0.457411        0.669034    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32395820     iterations=    10 aa    -0.342490        -1.04766        0.809515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33820522     iterations=     8 aa      3.03615       -0.225539       -0.330232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05800754     iterations=    16 aa    -0.374335        -1.14194        -1.90668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50792583     iterations=    10 aa     0.744040        0.828078         1.07502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50792583     iterations=     7 aa    -0.892800         2.47287        -1.52068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22810624     iterations=    10 aa    -0.836399        -1.42564       -0.195142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43726349     iterations=     7 aa    -0.171776         2.72027        -1.02595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50792583     iterations=    10 aa     0.754462        -1.09713        -2.14293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40507688     iterations=    21 aa    -0.918122        0.393276         1.73558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35532821     iterations=     5 aa     -1.65314        0.605856        0.368346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19553745     iterations=     9 aa    -0.941035        -2.63248       -0.710497E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50792583     iterations=    16 aa    -0.137547         2.89499        -1.65350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26209527     iterations=    12 aa     -2.06820       -0.526661         1.72308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19553745     iterations=     8 aa     0.447989        0.104442E-01    -2.40703    
guidesymopt> BEST orientation guidesym value     -21.32395820     for aa     0.6163682311         2.033147705        0.5703947019     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1939218     RMS=    0.6465259860E-02
guidesymcheck> mean and sd:         0.3746890714        0.2909715432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3769899010        1.3769899010       -3.4325419902
guidesymcheck> mean and sd:         0.3503921387        0.2600332727 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.1725139869        1.3138972658       -3.6691600290
      10        1.3355751797        1.5367571976       -3.7453425223
guidesymcheck> suggest replacing atom       10 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38969 E=     -119.9476099777 steps=   70 RMS= 0.64738E-02                               t=     2367.1
guidesymcheck> suggest replacing atom       64 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38970 E=     -119.9020491674 steps=  105 RMS= 0.65777E-02                               t=     2367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38971 E=    -119.583845344815     steps=   68 RMS= 0.69691E-02 Markov E=    -120.193921843485     t=     2367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38972 E=    -119.485535714270     steps=   76 RMS= 0.55732E-02 Markov E=    -120.193921843485     t=     2367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38973 E=    -119.258255040452     steps=   82 RMS= 0.56567E-02 Markov E=    -120.193921843485     t=     2367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38974 E=    -120.230653549254     steps=   63 RMS= 0.71691E-02 Markov E=    -120.193921843485     t=     2367.3
guidesymopt> initial guidesym value for identity orientation=    -20.32384251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16437428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74326427     iterations=    19 aa      2.20822       -0.450950        0.556342    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16437428     iterations=    10 aa     -2.37990         1.13796        -1.12541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19857076     iterations=     8 aa     -1.60190        -1.18328        -2.32191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48293292     iterations=    14 aa      1.30909        -1.30614         1.38731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03861449     iterations=    13 aa    -0.663408E-01    -1.11409        -1.46476    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26331514     iterations=    36 aa      1.50816        -2.09861       -0.405759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35759869     iterations=     8 aa    -0.409283        -1.69996        -1.88311    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16437428     iterations=    14 aa    -0.223636        0.977206         1.87578    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40315275     iterations=    14 aa     -1.17498       -0.494619E-01    -1.37525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03861449     iterations=     9 aa      1.17958        0.528346         2.22194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00808154     iterations=     8 aa    -0.565294        -1.01669        -2.00583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33260096     iterations=     9 aa     0.719020        0.354121         1.33679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03861449     iterations=     7 aa     0.627905       -0.788310       -0.138723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16437428     iterations=    14 aa     -2.27455       -0.604641       -0.535686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16437428     iterations=    10 aa     -2.45703        0.600615       -0.978678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16437428     iterations=    15 aa     -2.46125        0.391972       -0.913463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38779529     iterations=     8 aa    -0.926484       -0.178307        -2.22077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39450283     iterations=    12 aa     -1.88257       -0.350101        0.515182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33260096     iterations=     7 aa     0.200228       -0.883071        -2.08470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45182450     iterations=     9 aa    -0.544479         1.66750        -1.29743    
guidesymopt> BEST orientation guidesym value     -21.40315275     for aa     -1.174980273       -0.4946187668E-01    -1.375247188     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2306535     RMS=    0.7169139124E-02
guidesymcheck> mean and sd:         0.3490556853        0.2713774914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4744530897        1.4744530897       -3.7343300020
guidesymcheck> mean and sd:         0.3605042956        0.2858506167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4005947199        1.8268598320       -3.4634516602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38975 E=    -119.595586303931     steps=   97 RMS= 0.75466E-02 Markov E=    -120.230653549254     t=     2367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38976 E=    -119.176306345807     steps=   74 RMS= 0.76503E-02 Markov E=    -120.230653549254     t=     2367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38977 E=    -119.886809713141     steps=   93 RMS= 0.70526E-02 Markov E=    -120.230653549254     t=     2367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38978 E=    -120.336459304341     steps=  119 RMS= 0.62467E-02 Markov E=    -120.230653549254     t=     2367.6
guidesymopt> initial guidesym value for identity orientation=    -20.10158269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91977786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12880307     iterations=    10 aa    -0.713076E-01   -0.405684E-01   -0.747955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62223355     iterations=    13 aa    -0.899995        -2.06790        0.483834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17753053     iterations=     8 aa     -1.62991        0.337642        -1.85988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10116098     iterations=    11 aa     0.363412         1.43885       -0.476161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51564998     iterations=     7 aa     0.175835        0.979147        -2.01704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51564998     iterations=    12 aa      2.43929        0.304289        0.761265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17294664     iterations=    12 aa     -1.97798         1.28545       -0.268428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84775466     iterations=     8 aa    -0.352812       -0.298778         3.00105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24895724     iterations=    11 aa     -1.25211        -1.55565         1.03995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51564998     iterations=    19 aa    -0.264399        0.827469        -1.11686    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91977786     iterations=    13 aa     0.574765         2.24021        -1.22676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24895724     iterations=     9 aa      1.22924        0.397704        0.324552    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91977786     iterations=    10 aa     0.838566       -0.708464        0.124056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78746184     iterations=    13 aa     0.994138        -1.15247         2.57594    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91977786     iterations=    14 aa     -1.59720         1.27980        0.118731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17753053     iterations=    10 aa     -1.69625         1.58152         1.87892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51564998     iterations=     7 aa     0.161020        0.976451        -1.99109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05084284     iterations=     9 aa      1.38497        -1.09527       -0.363130E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78746184     iterations=     7 aa     -1.63834         2.02913         1.52420    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91977786     iterations=    10 aa     -2.20691       -0.824385         1.30072    
guidesymopt> BEST orientation guidesym value     -20.91977786     for aa     -2.206906023       -0.8243850281         1.300723238     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3364593     RMS=    0.6246656801E-02
guidesymcheck> mean and sd:         0.4555564654        0.3296870168 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       2        1.4520329238        1.4520329238       -3.4952638359
      11        1.4994789134        1.4994789134       -3.4677858877
      59        1.5275835577        1.5275835577       -3.8179305284
guidesymcheck> suggest replacing atom       59 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38979 E=     -120.3366047401 steps=   79 RMS= 0.59261E-02                               t=     2367.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38980 E=     -120.0624678532 steps=  111 RMS= 0.60149E-02                               t=     2367.7
guidesymcheck> mean and sd:         0.4348258166        0.2751875023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.2731351462        1.7383873769       -3.2573695225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38981 E=    -119.273641692258     steps=   69 RMS= 0.77993E-02 Markov E=    -120.336459304341     t=     2367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38982 E=    -120.180048118537     steps=   85 RMS= 0.67248E-02 Markov E=    -120.336459304341     t=     2367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38983 E=    -119.866595964837     steps=   78 RMS= 0.69643E-02 Markov E=    -120.336459304341     t=     2367.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38984 E=    -119.095886590605     steps=   95 RMS= 0.71163E-02 Markov E=    -120.336459304341     t=     2367.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38985 E=    -119.875778734215     steps=   79 RMS= 0.72565E-02 Markov E=    -120.336459304341     t=     2368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38986 E=    -120.337136236142     steps=   77 RMS= 0.72025E-02 Markov E=    -120.336459304341     t=     2368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38987 E=    -120.335847401425     steps=   62 RMS= 0.70716E-02 Markov E=    -120.337136236142     t=     2368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38988 E=    -119.106240059445     steps=   83 RMS= 0.49323E-02 Markov E=    -120.335847401425     t=     2368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38989 E=    -120.274339601444     steps=  118 RMS= 0.59945E-02 Markov E=    -120.335847401425     t=     2368.2
guidesymopt> initial guidesym value for identity orientation=    -20.34846240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22554680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54758476     iterations=     7 aa     -2.10793        0.476953       -0.571509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53213068     iterations=     8 aa    -0.883103        0.381289        0.449024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22554680     iterations=    14 aa     -2.19313        -1.17939         1.39835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55590126     iterations=    13 aa      1.55372        -1.74737       -0.192060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04794026     iterations=     8 aa     -1.23519        0.773370        -2.49072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60159719     iterations=    11 aa     0.781833        0.413788E-01     1.86886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40052247     iterations=    15 aa    -0.878465        0.499956         2.70820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27442314     iterations=    10 aa    -0.218399        -1.18919        -2.59778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49035202     iterations=    17 aa     -1.27093       -0.624422         1.03073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04794026     iterations=     8 aa      2.03879        0.705620       -0.631455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97362491     iterations=     7 aa     0.191339        0.944792         1.18934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47880837     iterations=    15 aa     0.163701       -0.129717        0.948899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04794026     iterations=     8 aa    -0.873237         2.20938         1.21496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97362491     iterations=    15 aa     -2.38749        0.489206       -0.948506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04794026     iterations=    10 aa    -0.211901        -1.07203        0.925429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48331349     iterations=    13 aa      2.28703         1.18369       -0.784947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47880837     iterations=    20 aa     -2.23601         1.93417        0.125161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49035202     iterations=     9 aa      1.79486        0.360922        0.505894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53213068     iterations=    13 aa    -0.938803       -0.976288         2.60662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55590126     iterations=    17 aa     -2.23046        -2.04022        -1.27763    
guidesymopt> BEST orientation guidesym value     -21.22554680     for aa     -2.193132099        -1.179386308         1.398347254     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2743396     RMS=    0.5994474934E-02
guidesymcheck> mean and sd:         0.4194421752        0.3082301948 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.3682657483        1.3682657483       -3.4617092354
guidesymcheck> mean and sd:         0.4131626618        0.2853415453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38990 E=    -119.929165772070     steps=   78 RMS= 0.70926E-02 Markov E=    -120.274339601444     t=     2368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38991 E=    -119.982973562300     steps=   89 RMS= 0.74413E-02 Markov E=    -120.274339601444     t=     2368.3
guidesymopt> initial guidesym value for identity orientation=    -20.47171155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25116238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54710348     iterations=     9 aa      2.28827       -0.449343        0.458227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54710348     iterations=    33 aa      1.89733         2.03137         1.25613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94254783     iterations=    10 aa    -0.589737         2.22446         1.12159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94254783     iterations=    15 aa     -2.48250         1.45398         1.66978    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25116238     iterations=     9 aa    -0.303519         2.17701       -0.720762    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94254783     iterations=    19 aa     -1.10634         1.40484        -2.97446    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25116238     iterations=     9 aa      1.02486         2.22692        -1.28869    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25116238     iterations=     9 aa     -2.28724       -0.141012        0.999283    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25116238     iterations=     9 aa    -0.291577         2.18029       -0.726967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28283928     iterations=     6 aa      1.19083        -1.45761        0.298789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59180121     iterations=    13 aa     0.735698E-01    0.548434E-01     1.88189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28283928     iterations=    16 aa      1.80930       -0.807662        0.921614    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25116238     iterations=    13 aa     0.363876       -0.993614       -0.733635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28238326     iterations=     9 aa     0.310125E-01     2.37727        -1.63672    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25116238     iterations=    13 aa    -0.766799        -1.14948        -2.37397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19736928     iterations=    13 aa      1.91889       -0.788827         1.55616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32128064     iterations=     7 aa     -1.05447         2.21516        0.568070    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25116238     iterations=    13 aa     0.284531        -1.03174       -0.881605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94254783     iterations=    13 aa     -1.19240         1.11431        -2.76305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25406904     iterations=     7 aa     -2.26296         1.99310        0.979826    
guidesymopt> BEST orientation guidesym value     -21.25116238     for aa     -2.287235857       -0.1410117631        0.9992834449     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9829736     RMS=    0.7441311039E-02
guidesymcheck> mean and sd:         0.4038082710        0.2892403638 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.2885914753        1.2885914753       -3.5834241323
guidesymcheck> mean and sd:         0.4069194293        0.2948480074 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.3262768658        1.9247343584       -3.6735677165
      58        1.3275530556        1.4889255471       -3.4667467466
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38992 E=     -120.1753505954 steps=   96 RMS= 0.62980E-02                               t=     2368.4
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      38993 E=     -119.8348316809 steps=   86 RMS= 0.69478E-02                               t=     2368.4
guidesymcheck> new minimum improves the energy from     -119.9829736     to     -120.1753506    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38994 E=    -120.182652891603     steps=   94 RMS= 0.70565E-02 Markov E=    -120.175350595393     t=     2368.5
guidesymopt> initial guidesym value for identity orientation=    -20.11909555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12704053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89910479     iterations=     8 aa    -0.282143        -1.54041         2.28954    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12704053     iterations=     8 aa     -2.27351       -0.126366        0.994283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94772790     iterations=    10 aa    -0.119874        -1.96442       -0.619367    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83878398     iterations=    12 aa     -1.02702       -0.758373E-01    -1.40924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51135864     iterations=    10 aa     -1.89066       -0.698177       -0.520775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51135864     iterations=    13 aa    -0.326268         1.34229         1.82309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51135864     iterations=     8 aa     -1.65714        -1.09219       -0.226825    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12704053     iterations=    17 aa      1.19792        0.730519         2.39077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29094357     iterations=    30 aa     0.282943        -2.44301       -0.775623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26875733     iterations=     9 aa     0.117997       -0.119649E-02   -0.656134E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18392158     iterations=    14 aa    -0.372957       -0.687255       -0.662287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57457630     iterations=    18 aa    -0.958751        -2.02299        0.248489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32604490     iterations=    12 aa     0.700947       -0.826743         2.09647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57457630     iterations=    14 aa     0.919858        0.295845        -1.09183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57457630     iterations=    18 aa     -2.44203        0.208403        -1.00532    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12704053     iterations=    10 aa    -0.994245         1.86903       -0.326360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32604490     iterations=    17 aa     -2.34796         1.44492         1.28405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31135149     iterations=    12 aa      1.16125        0.571711        0.592728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02540814     iterations=    19 aa     -1.61306        0.650277       -0.940215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83878398     iterations=    11 aa    -0.974939       -0.212578        -1.15257    
guidesymopt> BEST orientation guidesym value     -21.12704053     for aa     -2.273511259       -0.1263659857        0.9942826595     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1826529     RMS=    0.7056470489E-02
guidesymcheck> mean and sd:         0.4098395485        0.3079682048 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3861756653        0.2834851863 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3335277648        1.5515626412       -3.0617055880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38995 E=    -120.029749436927     steps=  126 RMS= 0.79891E-02 Markov E=    -120.182652891603     t=     2368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38996 E=    -118.539449110523     steps=   88 RMS= 0.76980E-02 Markov E=    -120.182652891603     t=     2368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38997 E=    -120.096830368565     steps=   78 RMS= 0.61421E-02 Markov E=    -120.182652891603     t=     2368.7
guidesymopt> initial guidesym value for identity orientation=    -19.98492700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93370901    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93370901     iterations=    13 aa     -2.15034        0.292356        0.800478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31718212     iterations=     9 aa      1.26503       -0.261415E-01   -0.246216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31718212     iterations=    12 aa     -1.88455        0.896037E-01   -0.232326    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96293613     iterations=    21 aa    -0.981964         1.33132        -3.10424    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20254812     iterations=     6 aa     0.155732E-02    -2.05356        -2.22781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59087899     iterations=     9 aa     -2.27510         1.63019        -1.39229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04843055     iterations=     8 aa     0.312784       -0.183197E-01    -2.08338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59087899     iterations=    12 aa     0.187819        0.933336        0.816137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30264517     iterations=    14 aa     0.811940E-01   -0.697643        -1.00816    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96293613     iterations=    12 aa     -2.80189         1.24003         1.52189    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96293613     iterations=    16 aa     -1.13496        0.632281        -2.43663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46108376     iterations=     9 aa     -2.19959        -2.03944        -1.28256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99377684     iterations=    12 aa     0.422201         2.98002       -0.187585E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59087899     iterations=    10 aa     0.501702        0.775874        0.121003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11686373     iterations=    16 aa      1.33362        -1.45269        0.989369E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46108376     iterations=     9 aa     0.662197        0.990405        -2.74493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13527265     iterations=     9 aa      1.47707         1.93695       -0.499351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59087899     iterations=    11 aa     0.950133        -2.27601         1.05491    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96293613     iterations=    14 aa     0.501657        -1.08237         2.09673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93370901     iterations=    15 aa    -0.198767E-01    -1.18386        -1.40414    
guidesymopt> BEST orientation guidesym value     -20.96293613     for aa     -2.801888622         1.240028148         1.521887918     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0968304     RMS=    0.6142139901E-02
guidesymcheck> mean and sd:         0.3842942026        0.2770952513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3713241436        1.3713241436       -3.2204786053
guidesymcheck> mean and sd:         0.3953250128        0.2934038921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3957954283        1.6682318862       -2.7254441851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38998 E=    -120.339377074111     steps=   60 RMS= 0.67869E-02 Markov E=    -120.096830368565     t=     2368.7
guidesymopt> initial guidesym value for identity orientation=    -20.28855740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04959856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38431955     iterations=     9 aa     0.159812        -1.67116        0.346680    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67999741     iterations=    24 aa    -0.946406       -0.659939         2.30731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52634944     iterations=    25 aa     0.868555         1.26705         1.35475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40270872     iterations=    15 aa     -1.42390        0.711858         1.79634    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12994365     iterations=    10 aa      2.39722       -0.425162        -1.09966    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12994365     iterations=    14 aa     0.605850        -1.06610         2.20305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58046210     iterations=    10 aa     0.168375       -0.144803        0.750511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04959856     iterations=    10 aa    -0.774116         1.94656       -0.521441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67999741     iterations=    12 aa    -0.979810       -0.228917         1.62864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29090780     iterations=    10 aa     0.431111         2.43417         1.54913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04959856     iterations=    14 aa     -1.39110         1.51127       -0.725893E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12994365     iterations=     8 aa      1.54201         1.54109       -0.946989E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35395244     iterations=     8 aa     -2.48174        0.356317         1.64032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67999741     iterations=    13 aa      1.38178         2.63228         1.39526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20491660     iterations=     8 aa     -1.18196       -0.932277         1.29110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67999741     iterations=    12 aa    -0.924871        0.102018         1.00511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58046210     iterations=     8 aa      1.32368         2.69477       -0.264016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04959856     iterations=     7 aa     -2.23273       -0.423551         1.12319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52796463     iterations=    17 aa    -0.854847        -2.16762         1.06302    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40270872     iterations=    13 aa     -1.03808         1.02245         1.29976    
guidesymopt> BEST orientation guidesym value     -21.12994365     for aa      1.542014312         1.541091736       -0.9469886992E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3393771     RMS=    0.6786861583E-02
guidesymcheck> mean and sd:         0.3797188806        0.2468538293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.1788138829        1.1788138829       -3.1207003264
guidesymcheck> mean and sd:         0.3941839412        0.2789914495 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.2544732192        1.5782930121       -2.9226932631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      38999 E=    -120.901411543118     steps=  169 RMS= 0.78783E-02 Markov E=    -120.339377074111     t=     2368.9
guidesymopt> initial guidesym value for identity orientation=    -20.22122794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46560560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35456223     iterations=    27 aa    -0.339534        0.783540        -1.13166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20297306     iterations=    10 aa      1.67736        -2.40454        0.236881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39477599     iterations=    10 aa     0.411200        0.975132        -2.03311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20297306     iterations=     8 aa     0.290137        0.125705        -2.17624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39477599     iterations=    14 aa     0.546350        -2.25520       -0.480114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43362521     iterations=     9 aa      1.82892        -1.92777         1.25538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43362521     iterations=    15 aa     0.273895        0.872973        0.509750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15411017     iterations=    14 aa     0.206846        -1.29223        -1.85995    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10201238     iterations=     6 aa     -1.61043         1.87243        0.288095E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46560560     iterations=    11 aa     0.872257         2.20984       -0.256425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46030764     iterations=    10 aa    -0.767350E-01     2.18090        -1.05856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30931719     iterations=     6 aa    -0.282076         1.00763         2.23126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39477599     iterations=    11 aa    -0.688189        0.539191        0.385663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22082000     iterations=     8 aa     0.332924         1.47924        0.356669    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76887060     iterations=    10 aa     0.213828        -1.08555         1.51846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99502295     iterations=    13 aa    -0.803370        0.986687       -0.390941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39477599     iterations=    11 aa    -0.643793        -2.39743       -0.944659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33620535     iterations=    17 aa     0.662343E-01   -0.160009       -0.600853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33620535     iterations=    11 aa     -2.60925         1.44217        0.927022E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43362521     iterations=    15 aa      1.08141       -0.684163E-01    -1.94206    
guidesymopt> BEST orientation guidesym value     -20.76887060     for aa     0.2138281592        -1.085550283         1.518456670     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9014115     RMS=    0.7878331003E-02
guidesymcheck> mean and sd:         0.4481246245        0.3101972472 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4322146269        0.2932098266 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39000 E=    -119.767244283678     steps=   77 RMS= 0.79277E-02 Markov E=    -120.901411543118     t=     2369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39001 E=    -119.080270352408     steps=   99 RMS= 0.73712E-02 Markov E=    -120.901411543118     t=     2369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39002 E=    -120.055560161446     steps=   88 RMS= 0.69482E-02 Markov E=    -120.901411543118     t=     2369.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39003 E=    -119.588276932513     steps=  115 RMS= 0.74368E-02 Markov E=    -120.901411543118     t=     2369.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39004 E=    -119.124403554045     steps=  166 RMS= 0.59157E-02 Markov E=    -120.901411543118     t=     2369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39005 E=    -120.196688113676     steps=   76 RMS= 0.54122E-02 Markov E=    -120.901411543118     t=     2369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39006 E=    -119.941828499447     steps=   92 RMS= 0.63929E-02 Markov E=    -120.901411543118     t=     2369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39007 E=    -119.831801880599     steps=  115 RMS= 0.65767E-02 Markov E=    -120.901411543118     t=     2369.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39008 E=    -120.904085825858     steps=   49 RMS= 0.79833E-02 Markov E=    -120.901411543118     t=     2369.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39009 E=    -119.763149006724     steps=  195 RMS= 0.77763E-02 Markov E=    -120.904085825858     t=     2369.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39010 E=    -119.470636191157     steps=  151 RMS= 0.72990E-02 Markov E=    -120.904085825858     t=     2369.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39011 E=    -120.902315940036     steps=   81 RMS= 0.79968E-02 Markov E=    -120.904085825858     t=     2369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39012 E=    -120.742080292828     steps=   50 RMS= 0.62585E-02 Markov E=    -120.902315940036     t=     2369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39013 E=    -119.663104222804     steps=   97 RMS= 0.69458E-02 Markov E=    -120.902315940036     t=     2369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39014 E=    -119.277778012554     steps=   61 RMS= 0.69119E-02 Markov E=    -120.902315940036     t=     2369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39015 E=    -120.901628039318     steps=   99 RMS= 0.67405E-02 Markov E=    -120.902315940036     t=     2369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39016 E=    -119.818788692498     steps=   90 RMS= 0.73102E-02 Markov E=    -120.901628039318     t=     2369.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39017 E=    -120.300507564269     steps=  110 RMS= 0.53671E-02 Markov E=    -120.901628039318     t=     2369.9
guidesymopt> initial guidesym value for identity orientation=    -19.98518647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43296401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93408469     iterations=     8 aa     0.336631        0.131064         2.73429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42658868     iterations=     6 aa    -0.688305        0.559897        0.351600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90968351     iterations=    15 aa     0.927401        -1.49045        0.238557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98858578     iterations=    11 aa     -1.93206       -0.875984        0.207162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30634765     iterations=    10 aa     -1.05001         1.79858       -0.651626    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50683499     iterations=     8 aa      2.37527        -1.15801        -1.20730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17677831     iterations=    12 aa     -3.00846       -0.458008       -0.344221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91992002     iterations=     9 aa      1.24744       -0.297767        -1.01377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02117642     iterations=    11 aa      1.21336        -2.22043        -1.38381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84272518     iterations=     8 aa    -0.358530        -1.83104         1.31622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21335168     iterations=     9 aa      1.63099        0.454371        -1.98036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93408469     iterations=     7 aa    -0.227572       -0.259133        -2.55232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93408469     iterations=     6 aa     0.270299       -0.789487E-01     1.43528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17677831     iterations=    18 aa      2.64864        -1.50253        0.345598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67989911     iterations=     9 aa     -1.98436       -0.870087         2.10292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38992073     iterations=    11 aa     -1.37549        -1.76826       -0.347009E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42658868     iterations=     8 aa    -0.856651        -2.35924        -1.02687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89748646     iterations=     9 aa     -2.45959         1.02830       -0.462497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19424666     iterations=    16 aa    -0.812084        0.357931       -0.855188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38992073     iterations=    16 aa      1.07084       -0.111862        -1.92481    
guidesymopt> BEST orientation guidesym value     -20.50683499     for aa      2.375270226        -1.158014446        -1.207300751     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3005076     RMS=    0.5367079889E-02
guidesymcheck> mean and sd:         0.4785065237        0.3255476498 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4794234832        0.3271325092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5742598605        2.6249961018       -3.7329396316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39018 E=    -119.523554308993     steps=   97 RMS= 0.79238E-02 Markov E=    -120.300507564269     t=     2370.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39019 E=    -119.300293907806     steps=  196 RMS= 0.78327E-02 Markov E=    -120.300507564269     t=     2370.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39020 E=    -120.300501810023     steps=   56 RMS= 0.45975E-02 Markov E=    -120.300507564269     t=     2370.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39021 E=    -119.665802545189     steps=  122 RMS= 0.74118E-02 Markov E=    -120.300501810023     t=     2370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39022 E=    -120.433553415669     steps=   66 RMS= 0.78091E-02 Markov E=    -120.300501810023     t=     2370.3
guidesymopt> initial guidesym value for identity orientation=    -20.03631938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27671913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05931298     iterations=    12 aa     -1.62876        0.136630       -0.291248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01951976     iterations=    12 aa      1.56733         2.09124        0.186592    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47879848     iterations=    12 aa     0.758284        0.534985       -0.747060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15754406     iterations=    12 aa     0.426934         1.75035        0.514167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37846734     iterations=     9 aa     0.666286       -0.605250         1.79300    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50451105     iterations=     8 aa     -1.03713        0.103903        -1.69940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27671913     iterations=     6 aa      1.86659         1.43474       -0.527064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30043164     iterations=    14 aa      2.06376       -0.970586        0.378828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80603212     iterations=    12 aa    -0.292783       -0.254770       -0.631245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20435276     iterations=    14 aa      1.44616         2.36024       -0.976548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11563874     iterations=     7 aa     -1.24237        -1.82128         1.45847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17206526     iterations=     9 aa     -1.84901         1.14527         1.28256    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50451105     iterations=     9 aa     0.630876         2.19275        0.503639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14589994     iterations=     9 aa    -0.319758        -1.75600       -0.207989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37846734     iterations=    13 aa     0.522353       -0.677458         1.46398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04397110     iterations=     8 aa     -2.27693        -1.45848        -1.05063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11302434     iterations=    15 aa     0.440464        -2.58906         1.46235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11302434     iterations=     9 aa     0.818298        0.651087        0.663656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49126930     iterations=    13 aa     -1.19995        0.437921        -2.23006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37846734     iterations=    14 aa     -1.00311         2.21164        0.513228    
guidesymopt> BEST orientation guidesym value     -20.50451105     for aa     -1.037134576        0.1039028416        -1.699396575     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4335534     RMS=    0.7809111342E-02
guidesymcheck> mean and sd:         0.4713204337        0.2975589302 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4676375363        0.2879877682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39023 E=    -119.414892341212     steps=   60 RMS= 0.61589E-02 Markov E=    -120.433553415669     t=     2370.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39024 E=    -120.443883429731     steps=   67 RMS= 0.73810E-02 Markov E=    -120.433553415669     t=     2370.4
guidesymopt> initial guidesym value for identity orientation=    -20.11824684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35924340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96374667     iterations=    15 aa    -0.721959         1.19880        0.222298    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41835923     iterations=    15 aa     -1.45219         1.58181       -0.153560    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41835923     iterations=    14 aa     -1.03868         1.91180       -0.436170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20885152     iterations=    11 aa     0.322209         1.01946         1.67512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29389817     iterations=     8 aa    -0.420831E-01    0.277772        0.174576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08595330     iterations=     8 aa     -1.52238        0.170403       -0.308613    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41835923     iterations=    10 aa      2.38442         1.77476        -1.57606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05612185     iterations=    15 aa    -0.395287        0.861768        0.380579E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15188035     iterations=     9 aa     0.966387        -2.51369        -1.04602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20885152     iterations=    19 aa     -2.23020        0.445850       -0.599394    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41835923     iterations=    15 aa      1.65972         2.16012        -1.48374    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55247347     iterations=    14 aa     0.860550         2.09589        0.389392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93341950     iterations=    15 aa     -1.26276       -0.259838         1.35486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93512769     iterations=     9 aa      2.43789        -2.01728       -0.603510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06389632     iterations=     7 aa     -1.58525       -0.279162        -2.39752    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55247347     iterations=    17 aa     0.241825E-01   -0.996022         1.43429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41835923     iterations=    15 aa     0.700116       -0.713618       -0.180189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13474555     iterations=    10 aa      1.09466        -1.51073        0.919040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44934828     iterations=    12 aa      2.44592        -1.44705         1.37157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93341950     iterations=    24 aa     -1.11774        0.395502        0.410988    
guidesymopt> BEST orientation guidesym value     -20.55247347     for aa     0.2418247585E-01   -0.9960216466         1.434292446     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4438834     RMS=    0.7381025974E-02
guidesymcheck> mean and sd:         0.4538004314        0.2940006242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4551227020        1.4551227020       -3.1004846344
guidesymcheck> mean and sd:         0.4522942856        0.2924559802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3317420626        2.1108846453       -3.3991767468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39025 E=    -119.695452041540     steps=  157 RMS= 0.73591E-02 Markov E=    -120.443883429731     t=     2370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39026 E=    -118.826788277925     steps=  103 RMS= 0.66311E-02 Markov E=    -120.443883429731     t=     2370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39027 E=    -118.673563872421     steps=  120 RMS= 0.58799E-02 Markov E=    -120.443883429731     t=     2370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39028 E=    -120.242549804727     steps=   87 RMS= 0.59643E-02 Markov E=    -120.443883429731     t=     2370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39029 E=    -120.183912836747     steps=  106 RMS= 0.71864E-02 Markov E=    -120.443883429731     t=     2370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39030 E=    -119.951256497512     steps=   94 RMS= 0.71764E-02 Markov E=    -120.443883429731     t=     2370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39031 E=    -120.344978329369     steps=   49 RMS= 0.78504E-02 Markov E=    -120.443883429731     t=     2370.8
guidesymopt> initial guidesym value for identity orientation=    -20.15252527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56572738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30715821     iterations=     6 aa    -0.774829       -0.210841        0.447099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12798429     iterations=     8 aa    -0.135629         1.96864        0.570111E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55574545     iterations=    10 aa    -0.109251        -1.18070        -1.76914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20103674     iterations=     6 aa     0.679125         1.89265         1.70563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27396604     iterations=     8 aa     0.929440       -0.215771        -1.12337    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61329679     iterations=     7 aa     0.260400        0.864937        0.496983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33566369     iterations=    10 aa     0.646158E-01   -0.104233         1.43886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55574545     iterations=    12 aa      1.13201        0.350101         1.76530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19459118     iterations=     8 aa    -0.989504        -2.74197        0.380406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20103674     iterations=    16 aa     0.575525        -2.02807        -1.86919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16253367     iterations=     8 aa      1.44419         1.09071        -2.11838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12798429     iterations=     7 aa    -0.556876        -1.07892       -0.882596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18330205     iterations=    13 aa     0.776189        0.961246       -0.927764E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28725836     iterations=     7 aa      1.15932        0.999075        -1.36764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21924824     iterations=    12 aa     -1.47799        -2.19859         1.21339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11099543     iterations=    12 aa     -1.96505        0.453701       -0.756718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19459118     iterations=    12 aa     -2.47494        -1.34607        0.837976E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55574545     iterations=    14 aa     0.761065         2.35467        -1.28753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55574545     iterations=     8 aa    -0.302495         2.23727       -0.863541    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65304068     iterations=    15 aa      2.39231        -1.06784        -1.18707    
guidesymopt> BEST orientation guidesym value     -20.65304068     for aa      2.392309311        -1.067843669        -1.187074224     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3449783     RMS=    0.7850398388E-02
guidesymcheck> mean and sd:         0.4634973268        0.3200910373 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4588265698        0.3066714546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4617146809        1.5751165861       -3.2206976707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39032 E=    -120.179690526908     steps=   83 RMS= 0.76735E-02 Markov E=    -120.344978329369     t=     2370.9
guidesymopt> initial guidesym value for identity orientation=    -20.53774697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02639351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81470716     iterations=    16 aa      1.69974        0.196057       -0.989037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52451708     iterations=    10 aa     0.244091        -2.33481       -0.144473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72281068     iterations=    18 aa      2.47560        0.795048         1.28661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59988271     iterations=    10 aa    -0.199679         1.59265       -0.795913E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81470716     iterations=     8 aa      1.79463       -0.719475        -1.68340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73437164     iterations=     7 aa     0.665147E-02     1.33090         1.53639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49719689     iterations=    11 aa     0.459171         1.54244         2.56818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67188852     iterations=    14 aa     0.891341       -0.537635E-01    -1.33543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73437164     iterations=     8 aa     0.252699         1.24365         1.20399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73531508     iterations=    12 aa    -0.284911        0.169632         2.30551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65554812     iterations=     8 aa     0.994352        -1.50028        0.811599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73531508     iterations=    11 aa     0.196467        0.201420        -1.28383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59767651     iterations=     7 aa      2.58674       -0.157599        0.105614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92422504     iterations=    11 aa     -1.36703         2.11611        0.973449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59880687     iterations=    14 aa     -1.41728       -0.729823        0.830287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63582984     iterations=     9 aa     0.950089       -0.627746E-01   -0.692783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73258709     iterations=    14 aa    -0.201491       -0.186942        -2.95807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91242035     iterations=    10 aa     0.291738       -0.401842E-01   -0.418328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88049022     iterations=    13 aa    -0.960067         2.66045        0.810567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55608578     iterations=    12 aa     -1.36362       -0.446923E-01    0.336616    
guidesymopt> BEST orientation guidesym value     -21.02639351     for aa      1.016903657         2.301967130        -1.256170316     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1796905     RMS=    0.7673521033E-02
guidesymcheck> mean and sd:         0.4774102328        0.3144307935 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283101547        0.2287261988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39033 E=    -120.169368026008     steps=   54 RMS= 0.76059E-02 Markov E=    -120.179690526908     t=     2371.0
guidesymopt> initial guidesym value for identity orientation=    -20.45281689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10624161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28195911     iterations=     5 aa      2.00617        0.361548        0.181492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55509178     iterations=     8 aa     -1.41609         1.38254         1.73712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37378498     iterations=    10 aa    -0.960836       -0.899867        -1.30513    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10624161     iterations=    25 aa    -0.496333        -1.12503        -2.19815    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20167989     iterations=     8 aa     0.294115         2.22576        0.844172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10624161     iterations=    12 aa     -2.30764       -0.941767         1.19736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38623004     iterations=     9 aa    -0.503213        0.632062        0.926467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38623004     iterations=     7 aa     -1.13528       -0.126346         2.78174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58919894     iterations=     8 aa      1.60049        0.677601        -1.90267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52140164     iterations=    19 aa    -0.584868         1.04163         1.78816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30863126     iterations=    10 aa     -1.01665        -1.66915        -2.34078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64185562     iterations=    22 aa     0.515945        -2.04962        -1.85569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31206383     iterations=    10 aa     0.759128        -1.73930         1.16450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61255882     iterations=    12 aa     0.109204        0.207545       -0.695112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64185562     iterations=    10 aa     -1.46019       -0.215222        0.237520    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20167989     iterations=     9 aa     -1.11680        0.729154        -2.28011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38623004     iterations=    13 aa      2.11462        -1.34902        0.750700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45578576     iterations=    13 aa    -0.281540        -2.08765        -1.36837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48870461     iterations=     7 aa      2.00938       -0.162731         2.02407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55509178     iterations=    11 aa     -1.56211         1.30118         1.83431    
guidesymopt> BEST orientation guidesym value     -21.20167989     for aa     0.2941152451         2.225755275        0.8441721645     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1693680     RMS=    0.7605890626E-02
guidesymcheck> mean and sd:         0.4511599928        0.3718979716 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.6655214521        1.6655214521       -3.2939400672
      19        1.7087544988        1.7087544988       -3.8362192247
guidesymcheck> suggest replacing atom       19 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39034 E=     -118.7727253896 steps=   75 RMS= 0.66748E-02                               t=     2371.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39035 E=     -119.8558226625 steps=   76 RMS= 0.75954E-02                               t=     2371.1
guidesymcheck> mean and sd:         0.4272076569        0.3492085399 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.2063866888        3.9151411877       -3.8090116524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39036 E=    -120.220653356715     steps=   74 RMS= 0.68820E-02 Markov E=    -120.169368026008     t=     2371.1
guidesymopt> initial guidesym value for identity orientation=    -20.34337952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98526220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27670280     iterations=     9 aa      1.46557       -0.356598         1.26727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48287056     iterations=    11 aa      1.34896       -0.419231       -0.908949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38608454     iterations=    14 aa     -2.12417         1.31803        -1.19309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22250793     iterations=    10 aa     0.105224E-01    0.717389        -2.56023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97998707     iterations=    27 aa     0.439347       -0.927567       -0.697282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36374154     iterations=    10 aa    -0.851042        0.882608        0.828813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91832009     iterations=    15 aa    -0.503558        0.751585       -0.429300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29730092     iterations=     9 aa     0.683547         2.30030         1.42023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19648143     iterations=    11 aa      1.48200        0.720947         1.73507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49583620     iterations=    10 aa     0.287372        0.148786        -2.04076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41845532     iterations=    12 aa     0.842357       -0.851890        -2.75933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22250793     iterations=     8 aa    -0.116339        0.648442        -2.19279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55003595     iterations=    17 aa     0.859104        -1.49872        0.644220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48255194     iterations=    11 aa    -0.457421       -0.285046       -0.247593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49583620     iterations=    12 aa    -0.153448        -2.86765        0.465594E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98526220     iterations=    13 aa     -1.07608        0.652518        -2.23913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91832009     iterations=    14 aa      1.81149         2.25002         1.38664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97998707     iterations=    16 aa      1.00050         1.18351         2.82276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48287056     iterations=     8 aa      1.27198        0.468812        0.187694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83077584     iterations=     8 aa     -1.08687        0.239449        -2.39403    
guidesymopt> BEST orientation guidesym value     -20.98526220     for aa     -1.076081995        0.6525177108        -2.239132453     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2206534     RMS=    0.6881987453E-02
guidesymcheck> mean and sd:         0.4634196383        0.3469874778 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8325170430        1.8325170430       -3.3831031075
guidesymcheck> mean and sd:         0.4438127224        0.3286680279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9300334442        2.6557314140       -3.7907672115
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39037 E=    -119.326509870463     steps=   77 RMS= 0.68509E-02 Markov E=    -120.220653356715     t=     2371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39038 E=    -120.015780286541     steps=   64 RMS= 0.77571E-02 Markov E=    -120.220653356715     t=     2371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39039 E=    -119.017628016605     steps=   57 RMS= 0.76505E-02 Markov E=    -120.220653356715     t=     2371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39040 E=    -119.437241879269     steps=  155 RMS= 0.59364E-02 Markov E=    -120.220653356715     t=     2371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39041 E=    -119.442272882200     steps=  106 RMS= 0.70953E-02 Markov E=    -120.220653356715     t=     2371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39042 E=    -117.173562598006     steps=  170 RMS= 0.63869E-02 Markov E=    -120.220653356715     t=     2371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39043 E=    -120.101988753910     steps=  100 RMS= 0.71343E-02 Markov E=    -120.220653356715     t=     2371.6
guidesymopt> initial guidesym value for identity orientation=    -20.34097302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88670204    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39825439     iterations=    18 aa     0.944951        0.261857        -1.42590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22219282     iterations=    11 aa     0.731423        0.578626        -2.37059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88670204     iterations=    13 aa      2.11462        -1.54459        -1.29645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11810996     iterations=     8 aa     -1.91993       -0.120593        0.658943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68623552     iterations=     8 aa    -0.257232         2.21359       -0.840331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20454335     iterations=    11 aa    -0.195457         1.46532        -2.60876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26182061     iterations=    13 aa      1.58996        0.696470         2.56549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22219282     iterations=    16 aa    -0.668275        0.389301         1.32025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45446748     iterations=    14 aa    -0.223555        0.802845E-01     2.68888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25299173     iterations=    10 aa      2.20097        0.350903         1.77402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32272293     iterations=    14 aa      1.77207       -0.599720         1.61537    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11175292     iterations=    12 aa     0.752183        0.675139         1.61140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18870974     iterations=    10 aa      1.02751        0.969797       -0.457916    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88670204     iterations=    10 aa      2.11441        -1.54513        -1.29660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24175348     iterations=    12 aa     -1.74790       -0.917606        -1.35850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39825439     iterations=    11 aa     0.515476        0.729164       -0.156139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39825439     iterations=    11 aa    -0.169711        0.951388         1.31475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24639833     iterations=    17 aa    -0.329365         1.67425        0.498337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56151819     iterations=     7 aa     -1.05556       -0.957931         2.62934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18870974     iterations=     7 aa    -0.221966         1.47979         1.13003    
guidesymopt> BEST orientation guidesym value     -20.88670204     for aa      2.253279728        0.2884883146       -0.6244618150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1019888     RMS=    0.7134303276E-02
guidesymcheck> mean and sd:         0.4315347302        0.2991385137 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.4144818453        1.4144818453       -3.0168264705
      47        1.7097026217        1.7097026217       -3.7159083659
guidesymcheck> suggest replacing atom       47 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39044 E=     -118.2054454983 steps=   58 RMS= 0.74260E-02                               t=     2371.7
guidesymcheck> suggest replacing atom       17 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39045 E=     -119.6744307484 steps=   71 RMS= 0.71669E-02                               t=     2371.7
guidesymcheck> mean and sd:         0.4526510582        0.3335466831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.1420530137        3.0052850422       -3.3575271409
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39046 E=    -119.155234977035     steps=  139 RMS= 0.66857E-02 Markov E=    -120.101988753910     t=     2371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39047 E=    -118.611286120313     steps=  121 RMS= 0.74971E-02 Markov E=    -120.101988753910     t=     2371.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39048 E=    -119.699948844913     steps=   78 RMS= 0.63912E-02 Markov E=    -120.101988753910     t=     2371.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39049 E=    -119.608615940648     steps=  137 RMS= 0.63311E-02 Markov E=    -120.101988753910     t=     2372.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39050 E=    -119.515154579799     steps=  151 RMS= 0.69825E-02 Markov E=    -120.101988753910     t=     2372.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39051 E=    -119.801643732256     steps=   97 RMS= 0.77531E-02 Markov E=    -120.101988753910     t=     2372.1
guidesymopt> initial guidesym value for identity orientation=    -20.45217188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02504175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57755455     iterations=    10 aa    -0.463650        0.943161         1.79754    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41010275     iterations=    11 aa    -0.281893E-01    -1.55513        -1.98622    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44678999     iterations=     8 aa     0.251918         1.04893         1.78121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58898094     iterations=    19 aa     -1.42095        -2.51508       -0.291277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84910282     iterations=    13 aa      1.12073       -0.725502E-01     1.20064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56180930     iterations=    10 aa     -1.71844        0.372488         1.69779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56416382     iterations=     9 aa      1.58330       -0.679535       -0.678324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92615452     iterations=    22 aa    -0.748529        0.503096        0.342751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84910282     iterations=    19 aa     0.909614E-02    -1.16827        -1.49481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56416382     iterations=     7 aa      1.65950       -0.314802       -0.353986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42887870     iterations=     8 aa     0.676234        -1.30029        0.552154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40315074     iterations=     7 aa     0.309540         1.78426        0.210995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58898094     iterations=    13 aa    -0.208276        0.249858         1.01441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56180930     iterations=     9 aa      2.21154        0.355742        -2.42658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57755455     iterations=    10 aa     -1.53856        -1.64506       -0.252735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16876907     iterations=     7 aa     0.903041        -2.65471       -0.702343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47290924     iterations=    11 aa      2.55912         1.77548       -0.903439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31022346     iterations=    11 aa      2.79292        0.210512         1.25077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39877608     iterations=    17 aa      1.60042       -0.294432        -2.05416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31022346     iterations=    15 aa      1.21746        -1.98741        0.391200    
guidesymopt> BEST orientation guidesym value     -21.02504175     for aa      2.235352495        0.3693004432       -0.6126535437     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8016437     RMS=    0.7753093688E-02
guidesymcheck> mean and sd:         0.4171888222        0.3047175260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.9410704023        1.9410704023       -3.8249563136
guidesymcheck> mean and sd:         0.4346922635        0.3155930423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7053081581        2.5489051670       -3.6599002710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39052 E=    -119.172100353783     steps=  109 RMS= 0.57460E-02 Markov E=    -119.801643732256     t=     2372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39053 E=    -118.894587312077     steps=   96 RMS= 0.47080E-02 Markov E=    -119.801643732256     t=     2372.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39054 E=    -118.961368899333     steps=   96 RMS= 0.59929E-02 Markov E=    -119.801643732256     t=     2372.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39055 E=    -119.213708424271     steps=  106 RMS= 0.68971E-02 Markov E=    -119.801643732256     t=     2372.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39056 E=    -118.421556711352     steps=  176 RMS= 0.78955E-02 Markov E=    -119.801643732256     t=     2372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39057 E=    -119.436106684106     steps=  101 RMS= 0.68078E-02 Markov E=    -119.801643732256     t=     2372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39058 E=    -119.205371345660     steps=  132 RMS= 0.79070E-02 Markov E=    -119.801643732256     t=     2372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39059 E=    -119.204153815415     steps=   93 RMS= 0.66904E-02 Markov E=    -119.801643732256     t=     2372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39060 E=    -119.769703145942     steps=  113 RMS= 0.62150E-02 Markov E=    -119.801643732256     t=     2372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39061 E=    -118.255272508702     steps=   82 RMS= 0.73087E-02 Markov E=    -119.801643732256     t=     2372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39062 E=    -119.125280675544     steps=   94 RMS= 0.79291E-02 Markov E=    -119.801643732256     t=     2372.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39063 E=    -119.483299864782     steps=   94 RMS= 0.68771E-02 Markov E=    -119.801643732256     t=     2372.9
guidesymopt> initial guidesym value for identity orientation=    -20.20517978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52049132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19420933     iterations=    12 aa      1.56392       -0.511367       -0.667554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06446906     iterations=    15 aa     0.226981         2.56096         1.33164    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65146325     iterations=    10 aa      1.11548        0.799274E-01     1.41971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16776385     iterations=    10 aa     0.546735E-01    0.391473         2.16071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52049132     iterations=    11 aa     -1.03511       -0.945409         2.61168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35541139     iterations=     8 aa    -0.509697         2.07097         1.30468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39229176     iterations=     8 aa     -2.09439        0.252812         1.81402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44369077     iterations=    15 aa    -0.714008        -2.16897        0.264902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43716930     iterations=     8 aa    -0.639060        0.466762        0.194846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39274311     iterations=    17 aa     0.138028       -0.901102E-01    0.522974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09425654     iterations=    13 aa     0.819826       -0.198727       -0.951898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48150256     iterations=     9 aa     -1.51957        0.657314         1.54089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44369077     iterations=    18 aa     -2.54720        0.672693        -1.16846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35541139     iterations=    12 aa     -1.04674       -0.707394       -0.369776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18885230     iterations=    11 aa    -0.633028        -1.84791         1.60589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11647995     iterations=     9 aa     -1.07657       -0.710994        -1.64043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39229176     iterations=    14 aa     0.718807        -1.29779        0.576558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11647995     iterations=    14 aa     0.865749         1.85633       -0.483093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44369077     iterations=    11 aa     -1.71168        -1.51577       -0.290691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30486807     iterations=     9 aa    -0.518581        0.143469        -2.11258    
guidesymopt> BEST orientation guidesym value     -20.65146325     for aa      1.115478194        0.7992738785E-01     1.419713374     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.4832999     RMS=    0.6877101298E-02
guidesymcheck> mean and sd:         0.4839120775        0.3770280737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7979379130        1.7979379130       -3.8922158838
guidesymcheck> mean and sd:         0.4284566204        0.3148149890 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.4065467334        2.3937424884       -3.6180484490
      55        1.4188167113        1.7509252039       -3.4151537360
guidesymcheck> suggest replacing atom       55 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39064 E=     -119.3919579506 steps=   78 RMS= 0.71216E-02                               t=     2373.0
guidesymcheck> suggest replacing atom        1 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39065 E=     -119.2870893544 steps=   79 RMS= 0.70092E-02                               t=     2373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39066 E=    -119.603425973220     steps=  105 RMS= 0.75704E-02 Markov E=    -119.483299864782     t=     2373.1
guidesymopt> initial guidesym value for identity orientation=    -20.06932893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11058615    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86193693     iterations=    10 aa     0.820950         1.37908        0.102995    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26307948     iterations=     6 aa     0.665717        -1.27948        0.779594    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79081744     iterations=    14 aa     0.577781       -0.939605         2.27945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11058615     iterations=     7 aa      1.35076        -1.05705        0.998181    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79081744     iterations=    15 aa      2.31187        0.557967       -0.657996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19099848     iterations=    14 aa    -0.713790         1.69535        -1.81715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31102278     iterations=    10 aa     0.153396        0.224218         2.85677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63252426     iterations=    12 aa     0.872218        0.525400       -0.629352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63611792     iterations=    13 aa    -0.494007        0.748932       -0.294203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63611792     iterations=     9 aa     -1.04498       -0.248393         1.95908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19099848     iterations=    10 aa     0.862156         1.71789         1.60077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52447009     iterations=    14 aa     -1.48472        -1.47974       -0.513947    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79081744     iterations=    10 aa    -0.965252         1.05053        -3.09046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63611792     iterations=    12 aa    -0.214330        0.906110       -0.946288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26307948     iterations=     9 aa     0.888304         1.57380       -0.757311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63252426     iterations=    14 aa     -1.24635        -1.74315        0.744214E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11058615     iterations=    18 aa     0.387663        -1.57102       -0.132213E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15604471     iterations=    11 aa     0.380447        -2.12385        -1.65676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12997755     iterations=    11 aa     -1.64573        0.111555        -1.01583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15604471     iterations=     8 aa     -1.35813        0.152367        0.816296E-01
guidesymopt> BEST orientation guidesym value     -20.79081744     for aa     0.5777811821       -0.9396045591         2.279454811     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6034260     RMS=    0.7570367859E-02
guidesymcheck> mean and sd:         0.4231025322        0.2895679067 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4289849468        0.2925978970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39067 E=    -119.346648393266     steps=   68 RMS= 0.71886E-02 Markov E=    -119.603425973220     t=     2373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39068 E=    -119.268632601774     steps=  122 RMS= 0.73654E-02 Markov E=    -119.603425973220     t=     2373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39069 E=    -119.352530593369     steps=   88 RMS= 0.64309E-02 Markov E=    -119.603425973220     t=     2373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39070 E=    -119.695729100783     steps=   99 RMS= 0.59759E-02 Markov E=    -119.603425973220     t=     2373.3
guidesymopt> initial guidesym value for identity orientation=    -20.36340292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04773543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28628148     iterations=     8 aa    -0.879867E-01    0.232743       -0.448095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86776353     iterations=    17 aa    -0.747060        0.411263        0.359611    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04773543     iterations=    19 aa    -0.884861       -0.201792        -1.23828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03157113     iterations=    16 aa      1.05456       -0.141758E-01     1.15232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35855471     iterations=    12 aa    -0.498065       -0.641464E-01    -1.97615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38228864     iterations=     9 aa    -0.314502         1.80134        -1.82209    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04773543     iterations=    17 aa      1.35772         1.85173        0.542272E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41412143     iterations=     8 aa    -0.677609         1.88529        0.394792    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04773543     iterations=    19 aa     0.431496         2.31054        0.507817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23907587     iterations=     9 aa      2.11116        -1.40887       -0.749504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44406617     iterations=     7 aa     0.719529        0.397630         2.37205    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04773543     iterations=    13 aa     0.805745       -0.878954         2.62127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32986250     iterations=    10 aa     -1.34671       -0.717940       -0.938277E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82866702     iterations=    11 aa      1.89063        -1.07470        0.147737E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32986250     iterations=     8 aa      1.55624        0.483385       -0.381347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71324658     iterations=    19 aa    -0.822496         1.18751         2.32402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26792992     iterations=    12 aa     0.461129       -0.999242        -2.56336    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04773543     iterations=    16 aa     -1.07278         2.34153         1.04104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79462133     iterations=    12 aa    -0.643341         1.04778         2.42352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73826107     iterations=    24 aa     0.524160        -2.61285        0.769531    
guidesymopt> BEST orientation guidesym value     -21.04773543     for aa    -0.8848611713       -0.2017916136        -1.238276531     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6957291     RMS=    0.5975866425E-02
guidesymcheck> mean and sd:         0.4305713805        0.3159151920 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439149733        0.3568662059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8004851546        2.0411096791       -3.1008972524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39071 E=    -119.510515514415     steps=  108 RMS= 0.62893E-02 Markov E=    -119.695729100783     t=     2373.4
guidesymopt> initial guidesym value for identity orientation=    -20.30744892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35715385    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53254606     iterations=     8 aa    -0.458532E-02   -0.254623        -1.97722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17746733     iterations=    14 aa    -0.808693         1.99546         2.03475    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78720045     iterations=    11 aa     -2.25188        0.456344        0.508780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68565170     iterations=    16 aa    -0.316311       -0.821920        0.440753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64111885     iterations=    12 aa      1.96981        -1.11204        0.117764    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78720045     iterations=    15 aa    -0.413145         2.32533       -0.743918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68565170     iterations=    15 aa      2.49103        -1.03885        -1.23196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51553359     iterations=     8 aa     0.415684       -0.250008         3.09200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64111885     iterations=    18 aa     -2.28305        -1.99282        -1.39359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68810947     iterations=    26 aa     -1.64701        0.416217         3.21510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19603436     iterations=     7 aa     0.163722       -0.395369        0.438931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17746733     iterations=    11 aa      1.68362       -0.444636E-01   -0.827306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24815035     iterations=    10 aa    -0.981346        0.269836       -0.434314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13955591     iterations=     9 aa     -1.69597        0.705083         1.10052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68565170     iterations=     9 aa    -0.823297         2.32824        0.932304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28990836     iterations=    15 aa     0.458450        -1.13463        0.636773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31025805     iterations=     8 aa    -0.779464        -1.44215         1.61387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31025805     iterations=    11 aa      1.25910         1.36594         1.08926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68810947     iterations=    16 aa      1.17495       -0.185389        -2.18343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51553359     iterations=    17 aa    -0.148404       -0.273645        0.765464E-01
guidesymopt> BEST orientation guidesym value     -20.78720045     for aa    -0.4131448482         2.325325088       -0.7439184279     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5105155     RMS=    0.6289299947E-02
guidesymcheck> mean and sd:         0.4626557925        0.3312237962 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.6742005391        1.6742005391       -3.8671518411
       9        1.6864428298        1.6864428298       -3.7178422797
guidesymcheck> suggest replacing atom        9 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39072 E=     -118.3715854116 steps=   68 RMS= 0.49338E-02                               t=     2373.5
guidesymcheck> suggest replacing atom       27 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39073 E=     -118.7205510697 steps=   68 RMS= 0.73952E-02                               t=     2373.5
guidesymcheck> mean and sd:         0.4412682735        0.2794314031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.2892661608        1.3208929228       -2.8642722212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39074 E=    -118.558775653208     steps=  107 RMS= 0.79330E-02 Markov E=    -119.510515514415     t=     2373.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39075 E=    -119.399299454159     steps=   97 RMS= 0.61127E-02 Markov E=    -119.510515514415     t=     2373.7
guidesymopt> initial guidesym value for identity orientation=    -20.22493256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02283017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01257178     iterations=    11 aa    -0.796163       -0.450610       -0.880016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28707636     iterations=     8 aa    -0.803529        0.998611E-01   -0.816220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37705341     iterations=    17 aa    -0.186505E-03    0.299618        -1.46467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01257178     iterations=    11 aa      2.43331        0.209724       -0.904984    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07128089     iterations=    14 aa     0.783703       -0.589396       -0.468814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03059624     iterations=    14 aa     0.327388        -2.22249         1.12053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03059624     iterations=    11 aa    -0.699799         1.26635         2.25451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02283017     iterations=    13 aa     -1.00037        0.503276E-01    0.995483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02283017     iterations=     7 aa      1.16095        -1.90064       -0.482280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31647643     iterations=     9 aa    -0.210570         1.70419         1.11262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16357255     iterations=     5 aa    -0.936347        0.399863         2.33781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03059624     iterations=    14 aa     0.471069         1.02669        0.648750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02283017     iterations=    12 aa      2.22282       -0.252098        0.534055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38894551     iterations=    11 aa     0.301752         1.90435       -0.246892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39347217     iterations=    10 aa      2.26253        0.717747         2.18724    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07128089     iterations=    12 aa     0.290434        -1.07093        -1.66875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39024739     iterations=     8 aa    -0.176718        0.118182E-01   -0.513350E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03059624     iterations=    10 aa     0.523104        0.994086        0.552073    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07128089     iterations=    18 aa     -1.31857        -2.33421         1.40308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01257178     iterations=    12 aa      2.43054        -1.35873        -1.31250    
guidesymopt> BEST orientation guidesym value     -21.07128089     for aa     0.2904340274        -1.070927788        -1.668747241     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3992995     RMS=    0.6112749391E-02
guidesymcheck> mean and sd:         0.4764923394        0.4393801774 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.8283746063        1.8283746063       -3.6586640538
       9        1.9189343907        1.9189343907       -3.6560525980
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39076 E=     -119.4777327818 steps=   90 RMS= 0.55632E-02                               t=     2373.8
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39077 E=     -119.4397073465 steps=   76 RMS= 0.75886E-02                               t=     2373.8
guidesymcheck> mean and sd:         0.4598726112        0.4142080612 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.8050867381        3.2290605854       -3.1825821856
       2        1.9089585742        3.3100645541       -3.3436760868
guidesymcheck> suggest replacing atom        2 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39078 E=     -118.9208399205 steps=   94 RMS= 0.70866E-02                               t=     2373.9
guidesymcheck> suggest replacing atom       50 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39079 E=     -119.1328245588 steps=   62 RMS= 0.70966E-02                               t=     2373.9
guidesymcheck> new minimum improves the energy from     -119.3992995     to     -119.4777328    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39080 E=    -119.599232899855     steps=  172 RMS= 0.57181E-02 Markov E=    -119.477732781785     t=     2374.0
guidesymopt> initial guidesym value for identity orientation=    -19.74735526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83342120    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.88159909     iterations=    20 aa     -1.03103         2.57705        -1.10810    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52115275     iterations=     6 aa     0.274538         1.05322        0.931452    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52115275     iterations=     8 aa     -1.58415        -1.37660       -0.102969    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52115275     iterations=    12 aa     0.572296        -2.27366         1.14753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88159909     iterations=    12 aa     0.618831        0.521225        0.991665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15417837     iterations=    12 aa    -0.538465       -0.358549       -0.391503E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39783599     iterations=     9 aa     -2.24272        0.500486        0.361074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15417837     iterations=    10 aa    -0.882772         2.67638        0.905474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15075344     iterations=     8 aa     -1.90755        0.481815E-01   -0.738303    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52115275     iterations=    12 aa      1.20762       -0.605282        -2.23826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39783599     iterations=     7 aa     -1.03591         2.09602       -0.565253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07686657     iterations=     7 aa     -2.88625        0.427776        0.160589E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85755667     iterations=     8 aa     0.756119       -0.929538         1.05819    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69887123     iterations=    25 aa     -2.75279        -1.18530        -1.44451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83342120     iterations=    18 aa      3.04212        0.885216        0.961347E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78664730     iterations=     6 aa     0.491724       -0.613354        0.550408    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69887123     iterations=    13 aa      2.26699       -0.573689        0.747225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80995732     iterations=    10 aa     0.936025        -1.12075        0.649013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39783599     iterations=    11 aa     -2.32725        0.117242        0.532528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63605663     iterations=    11 aa      1.76179        -1.34612       -0.591624E-02
guidesymopt> BEST orientation guidesym value     -20.69887123     for aa     -2.752788818        -1.185296121        -1.444506908     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.5992329     RMS=    0.5718077308E-02
guidesymcheck> mean and sd:         0.3981871167        0.3056411586 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4584584846        1.4584584846       -3.4533083882
guidesymcheck> mean and sd:         0.4402713789        0.3853344674 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.7846665928        1.8952918020       -3.5284424502
      23        1.9760290299        2.3564575242       -2.9436089583
guidesymcheck> suggest replacing atom       23 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39081 E=     -119.3815798739 steps=   52 RMS= 0.79394E-02                               t=     2374.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39082 E=     -118.9631703724 steps=  100 RMS= 0.77977E-02                               t=     2374.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39083 E=    -118.915792424255     steps=   61 RMS= 0.66641E-02 Markov E=    -119.599232899855     t=     2374.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39084 E=    -119.966222686211     steps=  197 RMS= 0.73450E-02 Markov E=    -119.599232899855     t=     2374.2
guidesymopt> initial guidesym value for identity orientation=    -19.52831081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01997211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.40955100     iterations=     5 aa      1.52707        0.137689       -0.289156    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26003847     iterations=    13 aa     0.275531        -2.24737       -0.578427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64143556     iterations=     7 aa     -1.94131       -0.858494        0.770041    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26003847     iterations=    10 aa     0.333008         1.03778        -1.75632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52957755     iterations=    11 aa     -1.93334       -0.484826        -1.65171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56097607     iterations=    12 aa     -1.68426        0.298558         2.39778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.40955100     iterations=     6 aa     0.423668        -2.15513         2.09448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75248151     iterations=    10 aa    -0.805960         2.05940        -1.53440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79331782     iterations=     6 aa     0.277245       -0.870394         1.94583    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.26003847     iterations=    16 aa    -0.925293        0.347560         1.03772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.48738112     iterations=     8 aa    -0.682142        0.534836         1.70417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94981651     iterations=     9 aa     0.720601       -0.300317        -2.33640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.50101868     iterations=    11 aa     -2.26348       -0.504426        0.105246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75248151     iterations=    11 aa     0.806421        -1.24953        -1.66184    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26003847     iterations=    12 aa     0.366199         1.03731        -1.80781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01997211     iterations=     9 aa     0.364252       -0.907869       -0.900657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.51058505     iterations=    12 aa     -1.41426         1.13707        0.735449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78175644     iterations=     8 aa     -3.10815        0.102284       -0.211858    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.26003847     iterations=    10 aa    -0.573611        0.744994        0.135971E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.26003847     iterations=    10 aa    -0.984848        0.237123         1.26244    
guidesymopt> BEST orientation guidesym value     -20.26003847     for aa     0.2755309724        -2.247374328       -0.5784270356     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9662227     RMS=    0.7345025566E-02
guidesymcheck> mean and sd:         0.4733921500        0.3774503680 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4682258358        0.4016087678 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.2411706958        3.4224697123       -3.0573297519
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39085 E=    -119.026689054481     steps=   88 RMS= 0.70318E-02 Markov E=    -119.966222686211     t=     2374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39086 E=    -119.900738080302     steps=   89 RMS= 0.64114E-02 Markov E=    -119.966222686211     t=     2374.4
guidesymopt> initial guidesym value for identity orientation=    -19.39028391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96956210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65736837     iterations=     5 aa    -0.902449E-01     1.77172        -2.12576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81099691     iterations=    13 aa    -0.802253        -2.86529       -0.601619E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60166148     iterations=     8 aa     0.823796        0.663795       -0.640744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65736837     iterations=     9 aa     0.608820         1.99780        -2.56260    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81099691     iterations=     7 aa     -1.54005        -2.55322       -0.719564E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57704015     iterations=     9 aa    -0.763438        -1.89982        -2.39281    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -19.97047431     iterations=    11 aa    -0.241290E-01   -0.989800         1.74174    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.96956210     iterations=    12 aa    -0.232467        -1.12970        -1.85058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46858100     iterations=    10 aa     0.439726        -1.65574       -0.713237E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92364011     iterations=     8 aa     -1.80794         1.98588        -1.50601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96323397     iterations=     8 aa     -1.14258        0.420113        -2.10966    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.22995278     iterations=    13 aa      2.13220       -0.903768        0.590153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.22995278     iterations=    11 aa     0.232641        0.977122        -1.56314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70416979     iterations=     9 aa     -1.75804        -1.51558        -1.42580    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.22995278     iterations=     9 aa     0.211127        0.976190        -1.52534    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92364011     iterations=    10 aa     0.974018        0.364356       -0.576334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70416979     iterations=    26 aa     -2.93378       -0.709174E-01    -1.85628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81099691     iterations=    24 aa    -0.154614        0.134865         2.19840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96956210     iterations=    12 aa    -0.132443        -1.11464        -1.70101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.46858100     iterations=    13 aa      1.43243         1.06803        -1.94679    
guidesymopt> BEST orientation guidesym value     -20.22995278     for aa     0.2326412875        0.9771219604        -1.563144359     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9007381     RMS=    0.6411372818E-02
guidesymcheck> mean and sd:         0.4484482128        0.3172711089 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4606312166        0.3326995394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5772395692        2.5338044956       -3.4795674782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39087 E=    -119.278475303498     steps=  107 RMS= 0.73644E-02 Markov E=    -119.900738080302     t=     2374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39088 E=    -120.288600506584     steps=  153 RMS= 0.58707E-02 Markov E=    -119.900738080302     t=     2374.6
guidesymopt> initial guidesym value for identity orientation=    -19.67788724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45471341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00259845     iterations=    13 aa    -0.276732       -0.783974         1.52481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07026691     iterations=     8 aa     0.227876E-01   -0.267428         1.39484    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72468604     iterations=     9 aa      1.00965         1.91785         1.05187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19113977     iterations=    13 aa      1.04492       -0.430198E-01     1.31808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32770412     iterations=     8 aa     0.429703E-01    -1.09644         1.17218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00937982     iterations=    13 aa     -1.59189        -1.59316       -0.652309E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45471341     iterations=     9 aa     -1.07647       -0.704913         2.80832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77818233     iterations=     7 aa     0.717590        -1.46520         1.65271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19113977     iterations=    14 aa     -1.34049         1.72296       -0.169377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96017693     iterations=     7 aa     0.201302       -0.807763E-01   -0.554077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14357341     iterations=    20 aa     -1.07298         1.85935       -0.371521E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83763879     iterations=    12 aa      1.48371       -0.991559        0.984829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11709844     iterations=     7 aa     -2.61294       -0.436416       -0.534093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79001361     iterations=     7 aa    -0.771260         1.87628        0.804972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13525609     iterations=    14 aa     0.645383        0.900202        0.606380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80021891     iterations=    11 aa    -0.596202        0.922784        -1.28273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95140823     iterations=    13 aa     -2.47141        -1.39521       -0.191248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77894734     iterations=     6 aa      1.67830        0.987965E-01    0.215150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07026691     iterations=    12 aa    -0.244796       -0.931955E-01    -1.17529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19113977     iterations=    12 aa     -1.48482         1.59455       -0.687117E-01
guidesymopt> BEST orientation guidesym value     -20.45471341     for aa      2.484850867       -0.3225482109E-01    0.9252351154     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2886005     RMS=    0.5870731271E-02
guidesymcheck> mean and sd:         0.4519956826        0.3429364342 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5046782148        0.4112937959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9457636516        2.9065542375       -3.3654525018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39089 E=    -120.465373815604     steps=   89 RMS= 0.74189E-02 Markov E=    -120.288600506584     t=     2374.7
guidesymopt> initial guidesym value for identity orientation=    -19.80257901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67521795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08515344     iterations=    16 aa     0.204260         1.47471       -0.114481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59778151     iterations=    11 aa      2.30748        0.228375E-01   -0.974861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59778151     iterations=    15 aa      1.76454         1.22372       -0.319116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29287334     iterations=    16 aa      1.60378        -2.49631        -1.33570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08515344     iterations=    16 aa     0.346717         1.45280       -0.270534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62189115     iterations=     8 aa     -1.83357        -1.95953        -1.20699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86137625     iterations=     9 aa     0.522614       -0.376874E-02    0.131020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97945868     iterations=     7 aa     -1.31206        0.912407        0.471016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86137625     iterations=    10 aa     0.272664       -0.567138        -2.04080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59778151     iterations=    15 aa     0.644254         2.06733        0.456278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14877816     iterations=    21 aa     -1.30697       -0.640560        0.925002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60522939     iterations=    16 aa    -0.464386        0.934714       -0.588535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28332883     iterations=    12 aa     0.603079        0.871591        0.584455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80543113     iterations=     7 aa     0.449171         1.14368       -0.363073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59778151     iterations=     7 aa      2.33323       -0.133403        -1.04106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08116824     iterations=     7 aa    -0.310414        -2.56799        0.488786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28332883     iterations=    10 aa     -2.22123        0.446112       -0.970468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80543113     iterations=    12 aa      1.72907        -1.36339         1.35049    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67521795     iterations=    10 aa      1.11299        0.919621         2.60514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62189115     iterations=     7 aa      2.54576        0.459568         1.10239    
guidesymopt> BEST orientation guidesym value     -20.67521795     for aa    -0.3711551548         2.189514835       -0.7078307324     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4653738     RMS=    0.7418944299E-02
guidesymcheck> mean and sd:         0.4708970089        0.3481537682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7102954659        1.7102954659       -3.9022941885
guidesymcheck> mean and sd:         0.4263300363        0.2746786686 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39090 E=    -119.967423838845     steps=  123 RMS= 0.55678E-02 Markov E=    -120.465373815604     t=     2374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39091 E=    -120.649678845089     steps=   89 RMS= 0.46397E-02 Markov E=    -120.465373815604     t=     2374.8
guidesymopt> initial guidesym value for identity orientation=    -19.72779197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39698807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75732084     iterations=    26 aa      1.05325        0.846567        -1.11909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12583718     iterations=    12 aa      2.41235       -0.157766       -0.654632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23973428     iterations=    15 aa      2.81959        0.980292        -1.53301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00741100     iterations=     8 aa    -0.344801         2.84443        0.716396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81957919     iterations=     8 aa    -0.714893         2.25073        0.203458E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39698807     iterations=     7 aa      1.98809        -1.87055         1.41067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24093125     iterations=     6 aa     0.879258        -1.07438         2.47870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91814387     iterations=     9 aa     0.140505        0.883993E-01   -0.967588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87002788     iterations=     6 aa    -0.551657        -1.77315         1.67327    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.39698807     iterations=    12 aa     -1.61605        -1.47856       -0.169381    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52531141     iterations=     7 aa      1.86845        -1.05026        0.439443    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52531141     iterations=    13 aa     0.126949         1.13134        -1.44297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48605984     iterations=     9 aa     0.141935       -0.827881        -1.26141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39698807     iterations=    17 aa    -0.929079        -1.99279        0.275011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12290917     iterations=    12 aa     0.283059         1.47654       -0.185613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24093125     iterations=    11 aa    -0.653131       -0.768465        0.157919E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12583718     iterations=    15 aa      1.93587         1.27774       -0.217917E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97604562     iterations=     9 aa      1.26768       -0.423442       -0.367248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86787007     iterations=    10 aa     0.859649         1.17235       -0.537385    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52531141     iterations=    11 aa     0.920858         1.07338        -2.46207    
guidesymopt> BEST orientation guidesym value     -20.52531141     for aa      1.868448807        -1.050257319        0.4394432867     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6496788     RMS=    0.4639737066E-02
guidesymcheck> mean and sd:         0.4225811595        0.2812115882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4566762699        0.3515451554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8959725492        2.6742343489       -3.7011833778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39092 E=    -120.629508591767     steps=  142 RMS= 0.63346E-02 Markov E=    -120.649678845089     t=     2374.9
guidesymopt> initial guidesym value for identity orientation=    -20.25449777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02552104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38856141     iterations=     7 aa      1.77354        -1.03055        0.859427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30232345     iterations=     5 aa     0.145022        -2.09249        -2.32865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20433450     iterations=    25 aa    -0.200137E-01   -0.692785        -3.06572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20433450     iterations=    10 aa     0.365318       -0.311572        -1.33222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39096405     iterations=     8 aa     0.123316       -0.843837         2.48412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70860481     iterations=     8 aa     0.349739        0.982447        0.425850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39096405     iterations=     8 aa    -0.207826       -0.692106         1.65927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57621271     iterations=    13 aa     0.762750         2.11745        0.917369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78883554     iterations=    14 aa     -1.50874        -2.01473        -1.48552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32560878     iterations=     6 aa      2.51335         1.47478       -0.310671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08376019     iterations=    12 aa     -1.16665        -1.91075         1.19113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43464901     iterations=     8 aa     -1.01503         1.47728        -1.19699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38856141     iterations=    16 aa      1.12346         1.00294        -2.08183    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43002540     iterations=     7 aa      1.37637         1.24107        -1.46154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16839171     iterations=     7 aa      1.70870        -1.13517        -1.59541    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02552104     iterations=    18 aa     0.639602         2.53501       -0.990338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64446967     iterations=     6 aa    -0.886795         1.10901         2.64953    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02552104     iterations=    13 aa     -1.98002        -2.04975         1.20126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78883554     iterations=     9 aa     -1.26363       -0.220193         1.81915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46190448     iterations=     7 aa      2.76700        -1.04507       -0.119535    
guidesymopt> BEST orientation guidesym value     -21.02552104     for aa     0.6396023966         2.535012372       -0.9903377968     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6295086     RMS=    0.6334627274E-02
guidesymcheck> mean and sd:         0.4264744730        0.3512850040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6511733397        1.6511733397       -2.9097657126
guidesymcheck> mean and sd:         0.4428995245        0.3652279997 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.5563516748        1.6719741456       -3.4742352837
      58        1.5832405546        1.6021118918       -3.3923973907
guidesymcheck> suggest replacing atom       58 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39093 E=     -119.8948060647 steps=   86 RMS= 0.79796E-02                               t=     2375.0
guidesymcheck> suggest replacing atom        1 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39094 E=     -119.8099362875 steps=  108 RMS= 0.77029E-02                               t=     2375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39095 E=    -119.644202570362     steps=   92 RMS= 0.73254E-02 Markov E=    -120.629508591767     t=     2375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39096 E=    -118.581823211193     steps=  114 RMS= 0.66425E-02 Markov E=    -120.629508591767     t=     2375.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39097 E=    -120.732090237378     steps=  169 RMS= 0.56124E-02 Markov E=    -120.629508591767     t=     2375.3
guidesymopt> initial guidesym value for identity orientation=    -20.04415841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77676389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19026901     iterations=     7 aa     -1.86715        0.271519        0.137389    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03342363     iterations=     8 aa      2.22722        0.469374        0.395181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52521647     iterations=    12 aa     -1.98072       -0.303911         2.26481    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77676389     iterations=    16 aa      2.45160       -0.925098        -1.08900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27531945     iterations=    12 aa    -0.133195        -2.90531        0.368790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11226118     iterations=    13 aa      3.02542       -0.757623       -0.150856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24537738     iterations=     7 aa     0.518422         2.26240        -2.33464    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24537738     iterations=    11 aa    -0.167804        -2.18596        -2.16543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48325471     iterations=    15 aa      1.82185       -0.502256E-01     2.00011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12151298     iterations=    19 aa      1.49651        -2.23727        0.236035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96863099     iterations=    10 aa     0.184181        -1.39128        -2.36971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36375081     iterations=    15 aa     -1.75766         1.81148         1.72489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53963184     iterations=    11 aa      2.45423        -1.32938         1.62940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30697488     iterations=    11 aa      1.94139       -0.360884         2.12399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71318092     iterations=    10 aa      1.92357       -0.896836        0.483769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00135133     iterations=    17 aa     -1.28239        -1.24654       -0.594556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27531945     iterations=     6 aa    -0.121995        0.405406         2.39635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53963184     iterations=    10 aa      1.33284       -0.684584        -2.54061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03342363     iterations=     9 aa    -0.423159        0.962573        -1.83504    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77676389     iterations=    12 aa      1.97262         1.21529       -0.284594    
guidesymopt> BEST orientation guidesym value     -20.77676389     for aa      2.451600808       -0.9250981380        -1.089002132     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7320902     RMS=    0.5612354785E-02
guidesymcheck> mean and sd:         0.4200543364        0.2772373537 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4301730751        0.3060941784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.3844442964        2.0702725097       -3.4357394761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39098 E=    -119.418086943986     steps=   94 RMS= 0.54161E-02 Markov E=    -120.732090237378     t=     2375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39099 E=    -120.040774127053     steps=  129 RMS= 0.62245E-02 Markov E=    -120.732090237378     t=     2375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39100 E=    -118.846801987411     steps=  113 RMS= 0.74564E-02 Markov E=    -120.732090237378     t=     2375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39101 E=    -120.415825675674     steps=   86 RMS= 0.70232E-02 Markov E=    -120.732090237378     t=     2375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39102 E=    -120.254199502745     steps=  131 RMS= 0.71956E-02 Markov E=    -120.732090237378     t=     2375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39103 E=    -119.822010628040     steps=   77 RMS= 0.78988E-02 Markov E=    -120.732090237378     t=     2375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39104 E=    -119.463481012481     steps=   79 RMS= 0.69549E-02 Markov E=    -120.732090237378     t=     2375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39105 E=    -120.352980858408     steps=   97 RMS= 0.73609E-02 Markov E=    -120.732090237378     t=     2375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39106 E=    -120.732145823499     steps=   70 RMS= 0.69921E-02 Markov E=    -120.732090237378     t=     2375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39107 E=    -120.732258865248     steps=   77 RMS= 0.78861E-02 Markov E=    -120.732145823499     t=     2375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39108 E=    -120.732577993624     steps=   81 RMS= 0.51551E-02 Markov E=    -120.732258865248     t=     2375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39109 E=    -120.049355494376     steps=   93 RMS= 0.78911E-02 Markov E=    -120.732577993624     t=     2376.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39110 E=    -120.839244071758     steps=  112 RMS= 0.61713E-02 Markov E=    -120.732577993624     t=     2376.1
guidesymopt> initial guidesym value for identity orientation=    -20.15383463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94966075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42665913     iterations=    17 aa     0.932201         1.31269         1.92562    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94966075     iterations=    16 aa     0.942506        0.554777       -0.179519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67079135     iterations=     9 aa    -0.212172         1.42868       -0.100293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92538479     iterations=    16 aa    -0.716128        -2.06009        0.480218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57576937     iterations=     8 aa     0.644855        -1.37909         2.00758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81338052     iterations=    39 aa     0.472007       -0.755607       -0.277257    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94966075     iterations=     9 aa     -2.13312       -0.649382E-01   -0.733758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33835449     iterations=    11 aa      1.00469         1.42754        0.815831    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94966075     iterations=    30 aa     0.544098        -2.32214         1.33378    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56955666     iterations=     6 aa      1.66336        0.927341        -1.51593    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08301984     iterations=     9 aa     -1.66732         2.18885         1.28068    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12056147     iterations=    17 aa    -0.132713        -2.24503       -0.878547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94966075     iterations=     8 aa     0.269887         1.14881         1.26324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48154204     iterations=    12 aa     0.569854        -1.83012        -1.74796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94966075     iterations=     7 aa     0.931904        -1.38139        -2.74042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48154204     iterations=    16 aa     -1.37565        0.820197       -0.697366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56955666     iterations=    26 aa      1.99934        0.517706        -1.83684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94966075     iterations=     9 aa     -1.06307        -1.79647        0.499230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92538479     iterations=    13 aa     0.648085        -2.30083         1.11533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36980148     iterations=     6 aa    -0.309141       -0.259883        -2.76440    
guidesymopt> BEST orientation guidesym value     -21.12056147     for aa    -0.1327128436        -2.245028282       -0.8785472092     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8392441     RMS=    0.6171270041E-02
guidesymcheck> mean and sd:         0.4249842267        0.3158492232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.4507127058        1.4507127058       -3.0040452866
guidesymcheck> mean and sd:         0.4099492166        0.2915040615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3541728799        1.6832902376       -3.7870187556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39111 E=    -119.530703792351     steps=  112 RMS= 0.79998E-02 Markov E=    -120.839244071758     t=     2376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39112 E=    -120.459754725789     steps=   93 RMS= 0.77410E-02 Markov E=    -120.839244071758     t=     2376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39113 E=    -121.185613279981     steps=   87 RMS= 0.74817E-02 Markov E=    -120.839244071758     t=     2376.3
guidesymopt> initial guidesym value for identity orientation=    -19.97654078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62283196    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40896438     iterations=    19 aa      1.63392         1.06304       -0.297881    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69560669     iterations=    11 aa    -0.354980        0.867568       -0.798946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14998343     iterations=    12 aa      2.79835         1.38346        0.233053    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35303662     iterations=    16 aa      1.12211         1.38351       -0.949440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62283196     iterations=    11 aa      1.07951        0.451619         2.27793    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62283196     iterations=     9 aa      1.07273        0.307390         2.07210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16181419     iterations=     8 aa    -0.433447       -0.346677        0.595498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40896438     iterations=     8 aa     -1.21593       -0.323392       -0.943457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24044111     iterations=    10 aa     -1.48478       -0.693417        0.887564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26845715     iterations=    16 aa     0.751810       -0.164819         2.41264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62283196     iterations=    10 aa     0.552719       -0.719042       -0.120851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01610064     iterations=    15 aa     -2.26611        -1.10891        -1.09751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24767168     iterations=     8 aa    -0.160202         1.80584        -2.19765    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18258969     iterations=     7 aa    -0.934131       -0.232537        0.780646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37102537     iterations=     9 aa     -2.35667        -1.31959       -0.427907    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62283196     iterations=    18 aa     0.557597       -0.715111       -0.107997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63234698     iterations=    14 aa     -1.54768         2.28561        -1.62500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39986754     iterations=    13 aa     0.726139        -1.05995        -2.78257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63234698     iterations=    16 aa     0.776432        0.732462        0.181529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11914710     iterations=    11 aa     0.233477       -0.475131       -0.963589    
guidesymopt> BEST orientation guidesym value     -20.69560669     for aa    -0.3549795457        0.8675679351       -0.7989455004     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1856133     RMS=    0.7481723207E-02
guidesymcheck> mean and sd:         0.4671198764        0.2953138646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4382333794        1.4382333794       -3.6240715109
guidesymcheck> mean and sd:         0.4847468295        0.2985420061 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39114 E=    -121.185062324305     steps=   62 RMS= 0.72136E-02 Markov E=    -121.185613279981     t=     2376.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39115 E=    -120.529057381055     steps=  146 RMS= 0.65284E-02 Markov E=    -121.185062324305     t=     2376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39116 E=    -120.922077515256     steps=   64 RMS= 0.61102E-02 Markov E=    -121.185062324305     t=     2376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39117 E=    -120.426558782883     steps=   77 RMS= 0.52053E-02 Markov E=    -121.185062324305     t=     2376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39118 E=    -120.977430826760     steps=   68 RMS= 0.65874E-02 Markov E=    -121.185062324305     t=     2376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39119 E=    -119.968116032668     steps=  113 RMS= 0.79316E-02 Markov E=    -121.185062324305     t=     2376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39120 E=    -121.186277103858     steps=   62 RMS= 0.42156E-02 Markov E=    -121.185062324305     t=     2376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39121 E=    -121.185871329163     steps=   65 RMS= 0.77522E-02 Markov E=    -121.186277103858     t=     2376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39122 E=    -120.616442873060     steps=   91 RMS= 0.68372E-02 Markov E=    -121.185871329163     t=     2376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39123 E=    -119.613132396085     steps=   90 RMS= 0.65910E-02 Markov E=    -121.185871329163     t=     2376.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39124 E=    -120.491909748896     steps=   47 RMS= 0.45049E-02 Markov E=    -121.185871329163     t=     2376.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39125 E=    -121.185414350716     steps=   65 RMS= 0.57131E-02 Markov E=    -121.185871329163     t=     2376.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39126 E=    -120.285493857436     steps=  114 RMS= 0.75685E-02 Markov E=    -121.185414350716     t=     2376.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39127 E=    -119.277327457249     steps=  257 RMS= 0.74914E-02 Markov E=    -121.185414350716     t=     2377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39128 E=    -120.343815225593     steps=  118 RMS= 0.52552E-02 Markov E=    -121.185414350716     t=     2377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39129 E=    -119.939724683237     steps=   76 RMS= 0.76612E-02 Markov E=    -121.185414350716     t=     2377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39130 E=    -119.880852516486     steps=  105 RMS= 0.63883E-02 Markov E=    -121.185414350716     t=     2377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39131 E=    -121.185615880426     steps=   52 RMS= 0.71789E-02 Markov E=    -121.185414350716     t=     2377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39132 E=    -121.009877526050     steps=   85 RMS= 0.71997E-02 Markov E=    -121.185615880426     t=     2377.3
guidesymopt> initial guidesym value for identity orientation=    -19.76262777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36635060    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39647103     iterations=    11 aa     -1.39332         2.55651        -1.60919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14612271     iterations=    23 aa    -0.775250       -0.792411        -1.90235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86747997     iterations=     8 aa     -2.50535        -1.16009        0.284664    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61923914     iterations=     6 aa    -0.812118       -0.396219       -0.592101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81402872     iterations=    12 aa     -1.40517         1.95968       -0.978698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95434669     iterations=    16 aa    -0.806720       -0.667600         1.63209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49623207     iterations=    15 aa     -1.02908       -0.711180         2.43155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39647103     iterations=    13 aa    -0.839619        -2.00159        0.569580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95763683     iterations=     9 aa    -0.960984         1.59823        0.269554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00909707     iterations=     9 aa    -0.344620E-01    0.163681       -0.929110    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61923914     iterations=    10 aa      2.00770        -1.98033        -1.34343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95434669     iterations=     9 aa    -0.430793        -1.22165         2.57790    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61923914     iterations=     5 aa      1.36834         1.79504        0.158627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18365156     iterations=    13 aa    -0.690271         1.62643        0.677135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95434669     iterations=    11 aa    -0.167866         1.17195        -2.24585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07652352     iterations=     9 aa    -0.444817         1.86889        -1.75053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39647103     iterations=    14 aa     0.981638        -1.18303        -2.73158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93740800     iterations=     7 aa     -1.52113        0.642191        0.692386    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92663116     iterations=    11 aa    -0.499701       -0.905991       -0.156577    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61923914     iterations=    11 aa     0.200052        -1.02385         1.83313    
guidesymopt> BEST orientation guidesym value     -20.61923914     for aa    -0.8121184704       -0.3962192635       -0.5921013449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0098775     RMS=    0.7199654860E-02
guidesymcheck> mean and sd:         0.4110253248        0.2626354497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.2704704868        1.2704704868       -3.4004989750
guidesymcheck> mean and sd:         0.4444892609        0.3236203160 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6359528274        2.2466448794       -3.5163069229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39133 E=    -119.282655963771     steps=  210 RMS= 0.78108E-02 Markov E=    -121.009877526050     t=     2377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39134 E=    -119.692448564011     steps=  101 RMS= 0.63631E-02 Markov E=    -121.009877526050     t=     2377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39135 E=    -119.441224797840     steps=   98 RMS= 0.74628E-02 Markov E=    -121.009877526050     t=     2377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39136 E=    -121.093918110747     steps=   67 RMS= 0.56749E-02 Markov E=    -121.009877526050     t=     2377.6
guidesymopt> initial guidesym value for identity orientation=    -20.08737788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60340815    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73573435     iterations=    14 aa      1.36646        -1.82924       -0.188491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50706084     iterations=    24 aa     0.700485E-02    0.305051         1.63989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19263503     iterations=     8 aa      1.39249         1.34188         1.18480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30439215     iterations=     8 aa     0.691028         2.45170        -1.98213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42664225     iterations=    10 aa     0.942267         1.48320         1.03425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68981177     iterations=    19 aa      1.08032       -0.924659        -2.40921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35330067     iterations=     7 aa    -0.812091       -0.193412        -2.33537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68981177     iterations=    22 aa      1.10657       -0.821381        -2.29657    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73573435     iterations=    14 aa      2.40505        0.812433         1.03152    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03656730     iterations=    11 aa    -0.949360       -0.887604E-01    -1.33209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35330067     iterations=    10 aa      1.66401         1.94813       -0.479456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60340815     iterations=    11 aa     -2.03729        0.970105        0.455998    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60340815     iterations=    25 aa      1.04159         1.01391         2.91223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68981177     iterations=    15 aa     -1.94535         1.66389        -1.45174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73573435     iterations=     9 aa      1.74587        -1.46142        0.552663E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50706084     iterations=     8 aa     -2.61611         1.53092       -0.393573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90547310     iterations=    13 aa    -0.716652        0.791206        0.167596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73573435     iterations=    22 aa      1.04884        -2.05018       -0.363146    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03656730     iterations=    10 aa    -0.886017       -0.246661        -1.00255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12630397     iterations=     6 aa      1.78615        0.274964        -1.22249    
guidesymopt> BEST orientation guidesym value     -21.03656730     for aa    -0.9493603489       -0.8876038938E-01    -1.332090077     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0939181     RMS=    0.5674886064E-02
guidesymcheck> mean and sd:         0.3900395878        0.2733839775 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4006662133        0.2947706489 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39137 E=    -120.396403242538     steps=  164 RMS= 0.54283E-02 Markov E=    -121.093918110747     t=     2377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39138 E=    -120.359100337610     steps=  166 RMS= 0.75873E-02 Markov E=    -121.093918110747     t=     2377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39139 E=    -120.889654431797     steps=  146 RMS= 0.72466E-02 Markov E=    -121.093918110747     t=     2377.9
guidesymopt> initial guidesym value for identity orientation=    -20.40756804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97411226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34992984     iterations=     7 aa    -0.955618        -1.59378         1.21490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51309952     iterations=    14 aa     0.426481        0.968436E-02    0.444993E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37983521     iterations=    25 aa      2.11900         1.82250        0.577548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78145629     iterations=    14 aa     0.589568         2.15114       -0.937317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83871263     iterations=    15 aa    -0.183168E-01    -2.20502       -0.737642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32357877     iterations=     8 aa    -0.818579       -0.209406         1.03456    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00570336     iterations=     8 aa    -0.103095E-02     1.25481         1.71873    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06906219     iterations=    12 aa      2.29577        0.549311       -0.606583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59987934     iterations=     8 aa     -1.77026        0.135593         2.20454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83871263     iterations=    11 aa    -0.438655        0.937473       -0.340066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33678891     iterations=    11 aa      1.85050       -0.186427       -0.172454E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43438241     iterations=    16 aa     -1.27249        -1.01484        -2.06523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33678891     iterations=    11 aa      1.02564        -1.81880        -1.28421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00570336     iterations=     8 aa      1.03245        -1.07584        -2.44592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80010704     iterations=    12 aa     0.178771        -1.32105        -1.14397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67192547     iterations=     7 aa     -1.73638       -0.561040        -1.78949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45470555     iterations=    13 aa     -1.80464        0.655200         2.36010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37983521     iterations=    11 aa    -0.299362         3.19736        0.771225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47727812     iterations=    10 aa     -1.84921        -1.97178        0.695106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86576635     iterations=    16 aa      1.59863         2.07156        -1.57625    
guidesymopt> BEST orientation guidesym value     -21.06906219     for aa      2.295766764        0.5493107368       -0.6065834193     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8896544     RMS=    0.7246559012E-02
guidesymcheck> mean and sd:         0.4219942195        0.2950689965 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4281965533        0.2933315695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39140 E=    -120.540259902467     steps=  147 RMS= 0.71822E-02 Markov E=    -120.889654431797     t=     2378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39141 E=    -119.528814890810     steps=   88 RMS= 0.48011E-02 Markov E=    -120.889654431797     t=     2378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39142 E=    -120.251601948749     steps=   95 RMS= 0.61221E-02 Markov E=    -120.889654431797     t=     2378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39143 E=    -120.890346208265     steps=   98 RMS= 0.77682E-02 Markov E=    -120.889654431797     t=     2378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39144 E=    -120.415899229856     steps=   67 RMS= 0.62246E-02 Markov E=    -120.890346208265     t=     2378.3
guidesymopt> initial guidesym value for identity orientation=    -20.36124821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82962614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94567988     iterations=     8 aa     0.203747       -0.993728       -0.991875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65470793     iterations=    11 aa     0.421981E-02   -0.177720       -0.907016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89720849     iterations=    10 aa    -0.292748        -2.46638       -0.912186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82962614     iterations=    16 aa      1.42785        0.230130         1.51962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71635756     iterations=    12 aa      1.16463         1.56554       -0.100934    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02536758     iterations=    21 aa     -3.14695        0.754645         1.29763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89720849     iterations=    17 aa    -0.700075E-01    0.932075        -1.39021    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02536758     iterations=    11 aa      1.76887         1.49540       -0.199450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71635756     iterations=    21 aa      2.21427       -0.758095E-01    -1.29695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94567988     iterations=    14 aa     0.378969       -0.911905       -0.641474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94567988     iterations=     9 aa      1.13129        0.662268         2.43450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97658660     iterations=     9 aa     0.246940        -2.43793         1.09099    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02536758     iterations=    19 aa     -1.01758        0.461706        -2.44705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49955087     iterations=    10 aa    -0.677398        0.357157       -0.401245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48577085     iterations=     8 aa      1.51308        0.152575E-01    0.296240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83281635     iterations=    14 aa     -1.19684        0.278895         1.14792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71635756     iterations=    15 aa    -0.731322       -0.943032       -0.169375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44841445     iterations=    10 aa     0.544927        -1.12659        0.681578    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02536758     iterations=    17 aa      1.40270         1.83291        0.204734E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02536758     iterations=    24 aa      1.80286         1.45739       -0.221710    
guidesymopt> BEST orientation guidesym value     -21.02536758     for aa     -3.146950067        0.7546452952         1.297631010     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4158992     RMS=    0.6224643926E-02
guidesymcheck> mean and sd:         0.4372290116        0.2950582586 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442058148        0.3105369632 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4273632669        2.0150643211       -3.6531981061
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39145 E=    -120.620761584859     steps=   89 RMS= 0.71977E-02 Markov E=    -120.415899229856     t=     2378.4
guidesymopt> initial guidesym value for identity orientation=    -20.41039718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10949239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66292029     iterations=     8 aa     0.973128E-01   -0.215483        0.260243E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68477921     iterations=    14 aa     -1.95889        -2.09210        0.812411E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55749122     iterations=     7 aa    -0.128724       -0.302032         1.19838    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68477921     iterations=     8 aa     0.960676E-01    0.283538         1.24782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69810995     iterations=    10 aa     0.294138         1.80774         1.88896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04909576     iterations=    27 aa     -1.00065       -0.333488         2.01247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59298990     iterations=    13 aa    -0.811498       -0.967017         1.25239    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10949239     iterations=     8 aa     -1.97764        -1.04638         1.52846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66292029     iterations=    10 aa     -2.76446         1.07144        0.250121    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10949239     iterations=    14 aa     -1.94206        0.244687        0.795702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54316247     iterations=     6 aa     0.833286         1.56004         1.91279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68477921     iterations=     6 aa     0.286574       -0.261346        -2.68694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62766011     iterations=    10 aa     -1.56118         1.02131         1.95310    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01305931     iterations=    10 aa      1.00613        0.183269       -0.886109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04909576     iterations=    14 aa    -0.971505       -0.730759E-01     1.56470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45714815     iterations=     7 aa     0.619366        0.328634         1.13284    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13343500     iterations=    18 aa      1.89238         1.36697       -0.280457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66292029     iterations=    12 aa     -3.02078       -0.518337        0.353484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71472291     iterations=     9 aa     0.334116       -0.994842         1.27128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68477921     iterations=    10 aa     0.286433        0.459491E-01   -0.907445    
guidesymopt> BEST orientation guidesym value     -21.13343500     for aa      1.892377884         1.366966532       -0.2804567684     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6207616     RMS=    0.7197694888E-02
guidesymcheck> mean and sd:         0.4421135587        0.2818002660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314138211        0.2736138750 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39146 E=    -120.020099498836     steps=   94 RMS= 0.56019E-02 Markov E=    -120.620761584859     t=     2378.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39147 E=    -119.570615931063     steps=  103 RMS= 0.50909E-02 Markov E=    -120.620761584859     t=     2378.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39148 E=    -120.621116664743     steps=   54 RMS= 0.63019E-02 Markov E=    -120.620761584859     t=     2378.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39149 E=    -119.471438754568     steps=   97 RMS= 0.71600E-02 Markov E=    -120.621116664743     t=     2378.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39150 E=    -119.584383109372     steps=  120 RMS= 0.74127E-02 Markov E=    -120.621116664743     t=     2378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39151 E=    -120.390326419267     steps=   96 RMS= 0.67812E-02 Markov E=    -120.621116664743     t=     2378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39152 E=    -120.224784802692     steps=  110 RMS= 0.76026E-02 Markov E=    -120.621116664743     t=     2378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39153 E=    -119.694848816725     steps=  210 RMS= 0.79188E-02 Markov E=    -120.621116664743     t=     2378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39154 E=    -120.620655376262     steps=   67 RMS= 0.75927E-02 Markov E=    -120.621116664743     t=     2378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39155 E=    -119.431191038561     steps=  122 RMS= 0.57606E-02 Markov E=    -120.620655376262     t=     2379.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39156 E=    -119.824873416367     steps=   74 RMS= 0.70827E-02 Markov E=    -120.620655376262     t=     2379.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39157 E=    -120.733925433274     steps=  119 RMS= 0.59039E-02 Markov E=    -120.620655376262     t=     2379.1
guidesymopt> initial guidesym value for identity orientation=    -20.55989979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74485526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67258159     iterations=     9 aa    -0.548048        -3.00160        0.569100E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64197362     iterations=     9 aa     -1.51192        0.847882       -0.608633    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25018805     iterations=    12 aa     -1.02364        0.548355        -2.56406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61740674     iterations=    15 aa     -1.43201         1.10536         1.72941    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25018805     iterations=    16 aa      1.73956        -2.58978        -1.32473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90216652     iterations=     9 aa      1.31292       -0.100005         1.83911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67258159     iterations=    13 aa      2.86249         1.48585        0.777487E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74485526     iterations=    12 aa     -3.00221        0.730564E-01    0.310001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08529447     iterations=    11 aa     0.978060         2.17220        -1.47046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15866899     iterations=    10 aa      2.18457         1.76883        -1.45067    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25018805     iterations=    16 aa      2.39315        0.385302       -0.728649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17464082     iterations=    16 aa      1.05567        -2.31963         1.39036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57640526     iterations=     9 aa     -2.22141        0.251781E-02   -0.180344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17137574     iterations=    17 aa      1.73336         2.51663         1.19628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57640526     iterations=     6 aa     0.554073        -1.06152        -2.27741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75367707     iterations=    14 aa     -1.15399       -0.984826       -0.512832    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25018805     iterations=    12 aa    -0.602934         2.41528        0.879616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17137574     iterations=    13 aa     0.273343        0.878855        -2.03523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17464082     iterations=    13 aa    -0.850635        -2.00046        0.582363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64683251     iterations=    15 aa      1.02198         1.91064         1.13505    
guidesymopt> BEST orientation guidesym value     -21.25018805     for aa      2.393150460        0.3853016106       -0.7286490174     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7339254     RMS=    0.5903930681E-02
guidesymcheck> mean and sd:         0.4136009018        0.2464439807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.2301298018        1.2301298018       -3.3611973995
guidesymcheck> mean and sd:         0.4322618008        0.2718049698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39158 E=    -119.616339455733     steps=  121 RMS= 0.67309E-02 Markov E=    -120.733925433274     t=     2379.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39159 E=    -120.187449816774     steps=  104 RMS= 0.68471E-02 Markov E=    -120.733925433274     t=     2379.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39160 E=    -120.096764266374     steps=   82 RMS= 0.75615E-02 Markov E=    -120.733925433274     t=     2379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39161 E=    -120.254478555949     steps=  129 RMS= 0.69771E-02 Markov E=    -120.733925433274     t=     2379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39162 E=    -120.769831094589     steps=  104 RMS= 0.72205E-02 Markov E=    -120.733925433274     t=     2379.5
guidesymopt> initial guidesym value for identity orientation=    -20.12269156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51491858    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33720937     iterations=    17 aa    -0.902518        0.548682        0.363499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44284007     iterations=    13 aa     -3.10117         1.31282        0.102717    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27838226     iterations=    16 aa      1.66678         1.47254        -1.16662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35627354     iterations=     9 aa     0.367284        -1.00139       -0.132248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21091107     iterations=    10 aa      2.77219        0.377830        0.933813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12696091     iterations=     9 aa     -1.21365         1.32223         1.01163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23339826     iterations=    10 aa     -1.26926         1.08088         2.33001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00800500     iterations=     7 aa    -0.558170        -2.41180         1.18099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07597025     iterations=    18 aa      1.27951        0.907804        0.566998    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51575711     iterations=    13 aa    -0.588753         2.43650         1.03414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09496868     iterations=    11 aa    -0.710705        0.520945         2.02924    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.51575711     iterations=     8 aa    -0.680598         2.43129         1.06233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29706209     iterations=     7 aa    -0.998563        0.707404        0.393075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21091107     iterations=    14 aa    -0.373711        0.560922        0.301906    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51491858     iterations=    16 aa     -2.20293       -0.216858       -0.664150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33713754     iterations=    12 aa      1.41042        -2.47350         1.10437    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51575711     iterations=    10 aa      2.13563        -1.70785        -1.28748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06765711     iterations=     9 aa    -0.576158       -0.599305        -1.68547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42055019     iterations=    13 aa     0.345250        -1.09146       -0.947623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18212313     iterations=    13 aa    -0.949310        -1.50738       -0.964684    
guidesymopt> BEST orientation guidesym value     -20.51575711     for aa    -0.5887529196         2.436498726         1.034140906     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7698311     RMS=    0.7220496649E-02
guidesymcheck> mean and sd:         0.5140102540        0.3572692653 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7072470582        1.7072470582       -3.6121297537
       2        1.8102361515        1.8102361515       -3.4454398946
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39163 E=     -120.8651133946 steps=   94 RMS= 0.77794E-02                               t=     2379.6
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39164 E=     -120.9564108350 steps=   94 RMS= 0.75726E-02                               t=     2379.6
guidesymcheck> mean and sd:         0.4919038281        0.3099995558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.7698311     to     -120.9564108    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39165 E=    -119.321713460814     steps=   85 RMS= 0.72415E-02 Markov E=    -120.956410834990     t=     2379.7
guidesymopt> initial guidesym value for identity orientation=    -19.89777145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13007046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85824895     iterations=    13 aa     -1.68634        0.516539       -0.835316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81508255     iterations=    12 aa    -0.999170         1.16642        -1.82601    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60057471     iterations=    11 aa    -0.819304        0.121057         1.14835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90035558     iterations=     9 aa     0.173144        -1.87839       -0.750950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12089953     iterations=     8 aa     0.338742        -2.25075         1.07306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00716927     iterations=    12 aa    -0.903287        0.588999E-01    0.429884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15143779     iterations=    10 aa     -1.93816         1.06433        0.193348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13007046     iterations=    10 aa     0.134914       -0.822687E-01     2.75622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98698157     iterations=    12 aa     0.169386        0.145642         1.81704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06343224     iterations=     9 aa    -0.984195         1.90975        0.586825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15143779     iterations=     9 aa     -1.36693        -2.64078         1.47575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12089953     iterations=    12 aa     0.646247        -2.24973         1.20287    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04045892     iterations=    14 aa      1.24902       -0.205795        0.908508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13007046     iterations=     9 aa     -1.85413         2.45652        0.146103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32864266     iterations=    13 aa    -0.980577        0.180992        -1.87051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17255808     iterations=     7 aa      2.17303        0.483946E-01    -2.20632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12089953     iterations=    14 aa     0.507944E-01    -2.22211        0.939282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77238020     iterations=    10 aa     -1.10283         1.62694        -1.06665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92619049     iterations=    10 aa    -0.823259        0.456677         2.27602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17255808     iterations=    19 aa     -1.84654       -0.640339        -1.81255    
guidesymopt> BEST orientation guidesym value     -20.60057471     for aa    -0.8193036305        0.1210570768         1.148348484     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9564108     RMS=    0.7241508504E-02
guidesymcheck> mean and sd:         0.4253868847        0.3281908348 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.4362918987        1.4362918987       -4.0307032055
      35        1.4512497228        1.4512497228       -3.5976785467
guidesymcheck> suggest replacing atom       35 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39166 E=     -119.9932684957 steps=   45 RMS= 0.79782E-02                               t=     2379.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39167 E=     -120.2357709726 steps=   68 RMS= 0.44453E-02                               t=     2379.8
guidesymcheck> mean and sd:         0.4567362448        0.3591718682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39168 E=    -119.870157088240     steps=  170 RMS= 0.67271E-02 Markov E=    -120.956410834990     t=     2379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39169 E=    -120.569329706326     steps=   69 RMS= 0.51574E-02 Markov E=    -120.956410834990     t=     2379.9
guidesymopt> initial guidesym value for identity orientation=    -19.98557729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19941220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88146111     iterations=     8 aa     0.359494        -1.64268       -0.133931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05808918     iterations=     8 aa    -0.749128         1.55813       -0.567985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80102085     iterations=     7 aa      1.43802        0.189976E-01   -0.419812    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95840248     iterations=     8 aa     -1.56841         1.53169        0.198826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07612707     iterations=    18 aa    -0.524451        -1.48653       -0.595445    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37131076     iterations=    16 aa    -0.856668       -0.315050       -0.780124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32316220     iterations=    10 aa     -2.14000        -1.00493       -0.354897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75114120     iterations=     8 aa    -0.333891         1.61056        -1.69337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22197039     iterations=    12 aa     0.660257         2.03595       -0.328363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75139331     iterations=    11 aa      1.40441        0.145923        0.467009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07612707     iterations=     8 aa      1.60996       -0.823599         1.61754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19941220     iterations=    10 aa     -2.93184         1.15698        0.161125    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70598808     iterations=    12 aa      1.37123        -1.89226       -0.186289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37131076     iterations=    12 aa      2.21903        0.634050       -0.519058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97577280     iterations=    20 aa     0.907923       -0.386874        0.440520    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70598808     iterations=    18 aa     0.721786         3.25104         1.22913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22197039     iterations=    10 aa      1.33996       -0.328826         2.41789    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70598808     iterations=    22 aa     0.692367        -2.28515       -0.509584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32316220     iterations=    14 aa     0.927276       -0.170438        -1.83973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88650217     iterations=    10 aa     0.987256        -2.90007        0.357094    
guidesymopt> BEST orientation guidesym value     -20.70598808     for aa     0.6923673611        -2.285145188       -0.5095839177     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5693297     RMS=    0.5157390113E-02
guidesymcheck> mean and sd:         0.4354388970        0.3619200638 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5767246665        1.5767246665       -2.9606593849
guidesymcheck> mean and sd:         0.4104110691        0.3438293127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6105878029        2.5796583670       -3.6072632314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39170 E=    -119.826958195456     steps=   55 RMS= 0.77940E-02 Markov E=    -120.569329706326     t=     2380.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39171 E=    -119.918827940244     steps=  205 RMS= 0.70712E-02 Markov E=    -120.569329706326     t=     2380.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39172 E=    -120.179546385856     steps=   66 RMS= 0.78481E-02 Markov E=    -120.569329706326     t=     2380.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39173 E=    -119.885143687973     steps=  104 RMS= 0.43254E-02 Markov E=    -120.569329706326     t=     2380.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39174 E=    -121.163825259957     steps=   61 RMS= 0.68927E-02 Markov E=    -120.569329706326     t=     2380.2
guidesymopt> initial guidesym value for identity orientation=    -19.88630621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77728776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71026992     iterations=    18 aa     0.599077         1.66193         2.30155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15563950     iterations=    18 aa      1.38779         1.70579       -0.734006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03401109     iterations=    10 aa    -0.544387        -1.00064        -1.96077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01031867     iterations=    11 aa      1.72574       -0.719854         1.73033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01031867     iterations=    11 aa    -0.604770        -1.47446       -0.655714    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77728776     iterations=    17 aa    -0.880959       -0.424702E-01     1.49955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83116417     iterations=    15 aa      1.05132        0.115665        -2.76096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78787026     iterations=     9 aa     0.764143         2.54350         1.10019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33094095     iterations=     6 aa     0.886375       -0.952862E-01    -1.69890    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77728776     iterations=    14 aa    -0.103465        0.855650        -1.32530    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77728776     iterations=    11 aa      2.40695         1.11638         1.03190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94472646     iterations=    18 aa     -1.85092       -0.815133       -0.751214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93458150     iterations=    13 aa     -1.98929       -0.353904        -1.12478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84100358     iterations=    12 aa     0.669847        -1.89087        -2.25343    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77728776     iterations=     9 aa    -0.443118        0.669641       -0.451220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05962097     iterations=    15 aa      3.10466       -0.143856       -0.133714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83222839     iterations=     6 aa    -0.470690E-01     1.46322       -0.450530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05962097     iterations=    17 aa    -0.630054E-01   -0.687188E-01   -0.704394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05962097     iterations=    11 aa      2.40455         1.89466       -0.687478E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33094095     iterations=    17 aa     -1.16894        0.728829         3.26830    
guidesymopt> BEST orientation guidesym value     -20.77728776     for aa      2.406950543         1.116384496         1.031902142     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1638253     RMS=    0.6892651002E-02
guidesymcheck> mean and sd:         0.4441838346        0.3861139384 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4072708169        0.3441141947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4716185968        2.6386627025       -3.7747430870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39175 E=    -121.160564498762     steps=   64 RMS= 0.66542E-02 Markov E=    -121.163825259957     t=     2380.3
guidesymopt> initial guidesym value for identity orientation=    -19.93818356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19571025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09086342     iterations=    25 aa     0.994829        0.661851       -0.671383    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35977994     iterations=    12 aa     0.588753        -2.50807        0.905269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08298181     iterations=    11 aa    -0.118288         2.08595        -1.10496    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35977994     iterations=     9 aa     -1.47271        -1.84034        0.101691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07122622     iterations=    10 aa    -0.612162         1.03102       -0.747887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18127243     iterations=    10 aa     0.350227        -1.00386        0.665080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68067116     iterations=     5 aa     -1.11276        -1.11488        0.395530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01332434     iterations=     8 aa     -1.12254         1.91268       -0.717955E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80364337     iterations=    14 aa    -0.374505E-01    0.865196        -1.47378    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30792480     iterations=    11 aa    -0.407268E-01   -0.990511         1.44994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89627164     iterations=    13 aa     -1.69140       -0.176317E-01   -0.345558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85539146     iterations=    20 aa      2.31207       -0.428388       -0.222567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35977994     iterations=     9 aa     0.265587        0.767724        0.844219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85539146     iterations=     8 aa      2.20418        0.852926        0.321398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05390722     iterations=    18 aa     -1.51516        0.957858         1.50013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18127243     iterations=    13 aa    -0.831949       -0.787796        -1.40728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02432259     iterations=     5 aa     -1.09978         1.85685        0.671875E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07238620     iterations=    12 aa     -1.21292         1.36235       -0.210913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11048193     iterations=    17 aa    -0.141440        0.738261E-01    -3.24617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89627164     iterations=    18 aa     0.583025         1.57013         1.54616    
guidesymopt> BEST orientation guidesym value     -20.80364337     for aa    -0.3745049958E-01    0.8651963694        -1.473777093     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1605645     RMS=    0.6654233261E-02
guidesymcheck> mean and sd:         0.4173498404        0.3594470337 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5229457957        1.5229457957       -3.7463164797
guidesymcheck> mean and sd:         0.4551191596        0.4104564033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9338516989        2.8034687429       -2.8969243899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39176 E=    -120.813386425381     steps=   91 RMS= 0.59982E-02 Markov E=    -121.160564498762     t=     2380.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39177 E=    -121.161805247564     steps=   53 RMS= 0.49647E-02 Markov E=    -121.160564498762     t=     2380.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39178 E=    -119.124720098048     steps=  123 RMS= 0.66796E-02 Markov E=    -121.161805247564     t=     2380.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39179 E=    -121.189705868367     steps=   98 RMS= 0.61268E-02 Markov E=    -121.161805247564     t=     2380.5
guidesymopt> initial guidesym value for identity orientation=    -20.02583651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20213180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81517589     iterations=    16 aa     0.155792E-01    0.888355        -1.55781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83815217     iterations=    12 aa      1.59883        0.716246       -0.222667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12466247     iterations=    14 aa      1.81189        0.611039        -2.00551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19238825     iterations=    13 aa    -0.551777         2.05268        0.345740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90605892     iterations=    15 aa    -0.607475        -1.89979        -1.39662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57048384     iterations=    12 aa    -0.115900       -0.928778         1.20799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19238825     iterations=     7 aa      1.22015         1.80736       -0.666637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22359729     iterations=     7 aa    -0.849420       -0.963376        -2.39710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45302226     iterations=    14 aa     -2.18505       -0.969008       -0.347264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03635241     iterations=     7 aa    -0.530861         1.37292         1.55345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45302226     iterations=    11 aa     0.785185        0.211587       -0.977266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45302226     iterations=    14 aa    -0.478222        0.906179         2.38917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03635241     iterations=    12 aa      1.40435        -1.73432         1.59495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05394933     iterations=    15 aa    -0.204554        0.253314         2.35310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19238825     iterations=     6 aa      1.23445       -0.471490         2.18956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20213180     iterations=    14 aa    -0.717588E-01   -0.875332E-01    -1.24352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91519339     iterations=    15 aa     -1.93365         1.44388         2.09687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12466247     iterations=    10 aa     -1.40976        0.916867         1.45214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22359729     iterations=    10 aa      2.28954         1.59161        -1.45176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03635241     iterations=    15 aa     -1.15783        -1.44223       -0.168408    
guidesymopt> BEST orientation guidesym value     -20.81517589     for aa     0.1557924479E-01    0.8883554808        -1.557809543     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1897059     RMS=    0.6126785222E-02
guidesymcheck> mean and sd:         0.4241970508        0.3506026351 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6025683993        1.6025683993       -3.2632731073
guidesymcheck> mean and sd:         0.4316784091        0.3333221397 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39180 E=    -121.160960078018     steps=   72 RMS= 0.77926E-02 Markov E=    -121.189705868367     t=     2380.6
guidesymopt> initial guidesym value for identity orientation=    -19.88877980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42466645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13552328     iterations=     7 aa     0.927778       -0.329829        -2.08799    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55581779     iterations=    21 aa    -0.910883        -2.47762        -1.03423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10028113     iterations=    10 aa     -2.92667        -1.26002        0.178278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52453707     iterations=    12 aa    -0.238436       -0.926549         1.12034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13552328     iterations=    15 aa     0.892159       -0.726019        -2.69782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07081818     iterations=    14 aa     -1.14628       -0.751876        -2.61272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88321721     iterations=     5 aa    -0.429023        -1.35528        0.650840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42466645     iterations=     9 aa      2.24452        0.704893       -0.808141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85748342     iterations=    12 aa     0.384778        -2.07239        -2.33141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89434376     iterations=    21 aa     0.841983       -0.132430        0.709528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63052583     iterations=     8 aa     -1.28003        0.107863        0.284792    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89434376     iterations=    11 aa     -2.13815        0.881577        0.145027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01263462     iterations=    19 aa     0.978462        0.473674E-02     1.47048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52453707     iterations=    13 aa    -0.845842       -0.355143       -0.590970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52453707     iterations=     7 aa    -0.482164E-01    -1.00115         1.49378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63682373     iterations=    12 aa     -1.24486        -1.60921         1.45903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91428670     iterations=     6 aa     0.252599        0.119564        -1.27972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63052583     iterations=     9 aa     -1.15084       -0.871636         1.51745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00001076     iterations=    14 aa    -0.864379         1.03958         2.42808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89434376     iterations=    17 aa     0.873156        0.675176E-02     1.01620    
guidesymopt> BEST orientation guidesym value     -20.55581779     for aa    -0.9108829760        -2.477615209        -1.034233112     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1609601     RMS=    0.7792622975E-02
guidesymcheck> mean and sd:         0.4634446930        0.3923499122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7324266274        1.7324266274       -2.8916891200
guidesymcheck> mean and sd:         0.4409617071        0.3708666819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5652074090        2.6125498497       -3.7496488442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39181 E=    -121.163600619907     steps=   51 RMS= 0.77367E-02 Markov E=    -121.160960078018     t=     2380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39182 E=    -120.231310629854     steps=   80 RMS= 0.47705E-02 Markov E=    -121.163600619907     t=     2380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39183 E=    -119.524688675112     steps=  152 RMS= 0.74018E-02 Markov E=    -121.163600619907     t=     2380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39184 E=    -121.161708748009     steps=   77 RMS= 0.47126E-02 Markov E=    -121.163600619907     t=     2380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39185 E=    -120.818464896260     steps=   79 RMS= 0.70294E-02 Markov E=    -121.161708748009     t=     2380.8
guidesymopt> initial guidesym value for identity orientation=    -19.79220697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31783421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27196586     iterations=    16 aa    -0.225710        -2.33483        0.612619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96295526     iterations=     9 aa     0.829173         1.46950         1.45585    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50480411     iterations=    13 aa    -0.329736        -2.49768       -0.908179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94412906     iterations=    13 aa    -0.558335       -0.739939         1.60189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26055175     iterations=    10 aa     0.501267         1.12751        0.334199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11137259     iterations=    15 aa      2.68761       -0.403194        -1.82246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31783421     iterations=    16 aa     -2.35045        0.139864        0.492687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90133917     iterations=    20 aa      2.05903         2.25962       -0.156283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09002582     iterations=     8 aa     -2.12638       -0.332185        -2.11491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27196586     iterations=    10 aa     0.462348E-02    0.942197         1.27541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90133917     iterations=     8 aa      3.14564        0.159125       -0.203832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43046618     iterations=    11 aa    -0.563046       -0.730128        0.441089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73282204     iterations=     8 aa     -1.13483        0.515370       -0.334454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43046618     iterations=    13 aa      1.65129         1.49650        0.654764E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43046618     iterations=    15 aa     -1.29060         2.35867         1.30148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89541470     iterations=     8 aa      1.14695        0.702746E-01    -2.23643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27196586     iterations=    11 aa     -2.48191        0.402317        -1.01418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11137259     iterations=     8 aa     0.341390        -1.15678        0.560249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87508426     iterations=    15 aa    -0.889970         1.81352         1.91858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11137259     iterations=    10 aa     -1.65936         1.37369         1.14954    
guidesymopt> BEST orientation guidesym value     -20.50480411     for aa    -0.3297356748        -2.497682554       -0.9081793206     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8184649     RMS=    0.7029404605E-02
guidesymcheck> mean and sd:         0.4552336597        0.3493508556 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4586711027        0.3513945090 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5569351465        3.0007383635       -3.1928228965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39186 E=    -120.857698729373     steps=   71 RMS= 0.78107E-02 Markov E=    -120.818464896260     t=     2380.9
guidesymopt> initial guidesym value for identity orientation=    -19.88775189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37266297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97858594     iterations=     9 aa     -1.15876       -0.108465         2.94885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54054181     iterations=    17 aa    -0.904245E-01    -1.00527         1.49153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00581942     iterations=     7 aa      1.75096        0.504061        0.146014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97858594     iterations=    14 aa    -0.137331E-01    0.752029       -0.113706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01341429     iterations=     8 aa    -0.609512E-01     1.88743        -1.24631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37266297     iterations=    16 aa     0.436232       -0.765283       -0.962556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07047518     iterations=     9 aa    -0.860822        -1.42505       -0.899014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37266297     iterations=    13 aa     -2.37495       -0.230027        0.636858    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54054181     iterations=     9 aa      2.27889        0.299503       -0.580729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17886838     iterations=    12 aa     0.217157        0.717975E-01    -1.46794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33761101     iterations=    13 aa     -2.30365         1.61452        -1.30682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07047518     iterations=    11 aa     -2.00045       -0.494178        -1.98080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84623635     iterations=     8 aa     -1.89555        0.188731        0.271855E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11567194     iterations=    11 aa      2.28651        0.724671        -1.42528    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54054181     iterations=    23 aa     0.349244        -1.09919         2.20290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33761101     iterations=    16 aa     0.418313        0.767543        0.298479    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17886838     iterations=    12 aa      1.46382        -2.64225        0.269572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51676083     iterations=    13 aa     -1.38776        -2.21561        -1.28149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33761101     iterations=    11 aa     0.462691        0.739096        0.185578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26810414     iterations=    11 aa     0.723485       -0.557890        0.183587    
guidesymopt> BEST orientation guidesym value     -20.54054181     for aa    -0.9042449593E-01    -1.005267138         1.491533936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8576987     RMS=    0.7810743281E-02
guidesymcheck> mean and sd:         0.4743127428        0.3311738050 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4664591087        0.3093098896 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39187 E=    -120.857901170762     steps=   71 RMS= 0.74694E-02 Markov E=    -120.857698729373     t=     2381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39188 E=    -119.214162193803     steps=  109 RMS= 0.72376E-02 Markov E=    -120.857901170762     t=     2381.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39189 E=    -120.908027400415     steps=  100 RMS= 0.70811E-02 Markov E=    -120.857901170762     t=     2381.1
guidesymopt> initial guidesym value for identity orientation=    -19.87489067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32285835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13108538     iterations=    20 aa      2.98239         1.36242        0.238793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82270901     iterations=    11 aa     -1.54185       -0.655073E-01    -1.34418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22441740     iterations=    12 aa    -0.931754        0.869262         2.71342    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45523518     iterations=    10 aa      2.19487       -0.544634        0.665994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95516597     iterations=    11 aa    -0.835685        0.851156E-01   -0.349589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13108538     iterations=    17 aa    -0.431425E-01    0.212727         1.11617    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45523518     iterations=    19 aa      2.00944       -0.936218        0.457700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22441740     iterations=     9 aa     -2.48084        0.256420       -0.984057    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48965134     iterations=     7 aa    -0.914488       -0.582035         2.38187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13108538     iterations=     8 aa     -1.33863        -2.61397       -0.342845E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14840211     iterations=    12 aa     -1.58239        -1.36953       -0.127148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96898954     iterations=    10 aa      1.29385        -1.66997        -1.45151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13108538     iterations=    10 aa     -2.52340        -1.57087       -0.186821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22264162     iterations=     7 aa      1.15911        0.489019        -1.00073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22441740     iterations=    13 aa      1.04111       -0.184086        -1.98598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82270901     iterations=    10 aa    -0.952800         1.85811         1.62430    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.48965134     iterations=     9 aa    -0.864528        0.107009         1.11689    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.48965134     iterations=     5 aa      2.12111       -0.978626        0.286537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22264162     iterations=    10 aa     -1.66972        -1.06836       -0.530778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45523518     iterations=    14 aa    -0.962236        0.298981        0.994639    
guidesymopt> BEST orientation guidesym value     -20.48965134     for aa      2.121106428       -0.9786260533        0.2865366852     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9080274     RMS=    0.7081147352E-02
guidesymcheck> mean and sd:         0.4591579175        0.3493916935 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4690951674        0.3644768070 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39190 E=    -119.524980451692     steps=   82 RMS= 0.76797E-02 Markov E=    -120.908027400415     t=     2381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39191 E=    -119.384195939053     steps=  121 RMS= 0.64353E-02 Markov E=    -120.908027400415     t=     2381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39192 E=    -120.909647739185     steps=   62 RMS= 0.66645E-02 Markov E=    -120.908027400415     t=     2381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39193 E=    -120.801488464054     steps=   63 RMS= 0.52190E-02 Markov E=    -120.909647739185     t=     2381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39194 E=    -119.749008015140     steps=  150 RMS= 0.62806E-02 Markov E=    -120.909647739185     t=     2381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39195 E=    -121.504792972176     steps=   61 RMS= 0.69165E-02 Markov E=    -120.909647739185     t=     2381.5
guidesymopt> initial guidesym value for identity orientation=    -19.90944373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30552358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95893312     iterations=    15 aa     0.320360         1.26782        0.966031    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40979497     iterations=     6 aa    -0.987017        0.751939        -2.45522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04895501     iterations=    12 aa      1.90574        0.549547        -1.95280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00906399     iterations=    10 aa      1.62343       -0.873762        -2.42923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28928378     iterations=    15 aa      1.05874        -1.96858       -0.271131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37464494     iterations=    12 aa      1.91461        -1.37332        0.107034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94287688     iterations=     8 aa      1.37222       -0.333624         1.51901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19094358     iterations=    15 aa     -2.47847        0.849588       -0.924502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08646176     iterations=    16 aa     -2.30501       -0.181507        0.560389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04895501     iterations=    25 aa     -2.25024       -0.183822         2.29246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19094358     iterations=    38 aa     -1.82004        -1.52686       -0.366236E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97748488     iterations=     7 aa     -1.75844        -1.29297         1.78563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04895501     iterations=    13 aa      2.33487        0.326533         2.30438    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.40979497     iterations=    15 aa    -0.913443       -0.243404       -0.818147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07317402     iterations=    13 aa     -1.26193       -0.497555        -2.08712    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.40979497     iterations=    11 aa     -1.02987        0.387508        -1.94713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98644409     iterations=     7 aa      1.35760       -0.362990E-01     1.21443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30552358     iterations=    15 aa      1.05546        0.591181         2.26025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95487429     iterations=     8 aa     -2.37747        -1.67183       -0.181070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78916921     iterations=    12 aa     0.783588       -0.160461         2.74998    
guidesymopt> BEST orientation guidesym value     -20.40979497     for aa     -1.029874278        0.3875076083        -1.947129044     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5047930     RMS=    0.6916483788E-02
guidesymcheck> mean and sd:         0.4811033081        0.3248298707 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4811702022        0.3327051396 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39196 E=    -121.478243494942     steps=   75 RMS= 0.74955E-02 Markov E=    -121.504792972176     t=     2381.6
guidesymopt> initial guidesym value for identity orientation=    -19.83697065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39634170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38585125     iterations=    27 aa    -0.863921       -0.500896E-01     1.51021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38585125     iterations=    15 aa    -0.188831        -2.53070       -0.819148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33225015     iterations=    10 aa    -0.320066       -0.914057        0.986084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06005981     iterations=    10 aa     0.310496        -1.15845        0.469730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06377511     iterations=    10 aa      1.43773         2.69040       -0.141143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20397818     iterations=     8 aa      2.15480        0.859844       -0.755797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59770393     iterations=    11 aa      1.64005       -0.768957        -1.56510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20397818     iterations=    11 aa     0.336740       -0.983360         1.50523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76708970     iterations=     7 aa     0.743634        -1.32759        -1.47389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33225015     iterations=     8 aa     -1.02051        0.101680        -1.47413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79734648     iterations=    14 aa      1.81579        0.436603       -0.955391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10223864     iterations=    10 aa     -2.25640        0.294296        0.306170    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38585125     iterations=    12 aa      2.48749        0.654214E-01    0.710441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98763471     iterations=     7 aa     0.287514         1.29355         1.03442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03328746     iterations=     8 aa     -1.89679       -0.537079         1.36385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85771185     iterations=    17 aa      1.58958       -0.948664        0.998512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33225015     iterations=     7 aa     -1.01566        0.724759E-01    -1.42315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76708970     iterations=     9 aa     0.928210E-01     2.32941        -1.85760    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39634170     iterations=    10 aa      1.06218        0.221705         1.72909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99305983     iterations=    14 aa     -1.98897        0.308188        -1.58137    
guidesymopt> BEST orientation guidesym value     -20.39634170     for aa      1.062178353        0.2217049343         1.729088683     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4782435     RMS=    0.7495509974E-02
guidesymcheck> mean and sd:         0.5229730188        0.3479799477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5165670057        0.3520364019 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39197 E=    -119.947670529126     steps=   87 RMS= 0.73829E-02 Markov E=    -121.478243494942     t=     2381.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39198 E=    -120.548150535539     steps=  114 RMS= 0.70360E-02 Markov E=    -121.478243494942     t=     2381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39199 E=    -121.445937336300     steps=   72 RMS= 0.68509E-02 Markov E=    -121.478243494942     t=     2381.8
guidesymopt> initial guidesym value for identity orientation=    -19.88251929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39863582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27813275     iterations=    16 aa     0.868153       -0.281538        -1.86797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86694968     iterations=    13 aa    -0.747492        0.284162       -0.780143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81159556     iterations=    13 aa     -1.75213        0.760282        -1.75569    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39863582     iterations=    12 aa    -0.842631       -0.214987         1.76287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07473911     iterations=    19 aa     0.882146         1.75406         1.34640    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53778390     iterations=    15 aa      2.23631        0.339990       -0.604557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39863582     iterations=    10 aa      2.42659         1.03910        0.924859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11504471     iterations=    11 aa     0.708473        -1.04457         1.03299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07473911     iterations=    11 aa      1.21469        -1.62465        -1.50129    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15495833     iterations=     8 aa     0.212529       -0.652117         2.14256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81159556     iterations=     8 aa     -1.76156        0.439430        -1.53259    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53778390     iterations=    19 aa      2.05061        0.838793       -0.347438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98182170     iterations=     6 aa      1.48127         1.05269         2.03946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81159556     iterations=    12 aa     0.366981        -1.77480         1.52390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11504471     iterations=    12 aa    -0.249812        -1.17902       -0.372920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03062590     iterations=    10 aa    -0.156045       -0.117894        -2.79656    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06296655     iterations=    22 aa     -2.22004       -0.188630       -0.848010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91523493     iterations=    16 aa    -0.678112        -1.33324        -1.44109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27813275     iterations=    13 aa     0.850212       -0.532840        -2.31911    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62121622     iterations=    14 aa     -2.18606        0.465363        0.586610    
guidesymopt> BEST orientation guidesym value     -20.62121622     for aa     -2.186060525        0.4653631277        0.5866095988     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4459373     RMS=    0.6850904648E-02
guidesymcheck> mean and sd:         0.4620178383        0.3486552622 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4746152689        0.3515161830 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39200 E=    -120.296323127307     steps=   62 RMS= 0.63841E-02 Markov E=    -121.445937336300     t=     2381.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39201 E=    -120.582242724757     steps=   58 RMS= 0.51638E-02 Markov E=    -121.445937336300     t=     2381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39202 E=    -119.693574876750     steps=  108 RMS= 0.63372E-02 Markov E=    -121.445937336300     t=     2381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39203 E=    -120.555454095942     steps=   73 RMS= 0.59649E-02 Markov E=    -121.445937336300     t=     2382.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39204 E=    -119.963621287877     steps=   79 RMS= 0.73787E-02 Markov E=    -121.445937336300     t=     2382.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39205 E=    -120.551720466464     steps=  124 RMS= 0.74664E-02 Markov E=    -121.445937336300     t=     2382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39206 E=    -121.447220970398     steps=   59 RMS= 0.61024E-02 Markov E=    -121.445937336300     t=     2382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39207 E=    -121.498621939047     steps=  137 RMS= 0.65822E-02 Markov E=    -121.447220970398     t=     2382.2
guidesymopt> initial guidesym value for identity orientation=    -19.92700685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37785663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75535223     iterations=    12 aa    -0.324287        -1.16869        -2.01530    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75535223     iterations=    13 aa     0.640837       -0.761897       -0.271689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42344799     iterations=    14 aa    -0.569801        0.479748        0.286183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92680275     iterations=     7 aa      2.05929         1.25652        0.488181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98977957     iterations=     8 aa     0.131160         1.87949       -0.659957    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75535223     iterations=    12 aa     -1.31027         1.71475       -0.226407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01954631     iterations=     7 aa     -2.73744         1.31667        0.115984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10476286     iterations=    12 aa    -0.190277       -0.937911E-01     1.99053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88907306     iterations=    11 aa      2.45158        0.372109        -1.69337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04945815     iterations=    10 aa     0.315166        0.692209E-01    -1.93691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98977957     iterations=    12 aa     0.728945        -1.09554        0.311872    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75535223     iterations=     7 aa     -2.15447        -1.36712         1.32643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87677324     iterations=    10 aa      1.05381        -1.01482        -2.07323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00766292     iterations=     9 aa      1.37445       -0.913802        -1.21904    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83551320     iterations=     8 aa      1.65579         1.42342        0.504708E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00766292     iterations=     8 aa     -1.58875       -0.338857        0.329911E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75535223     iterations=    13 aa     -2.18847        -1.25448         1.29291    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83551320     iterations=    10 aa    -0.789007       -0.546128       -0.184765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37785663     iterations=    18 aa      2.25429        0.233709         1.21138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42344799     iterations=    11 aa      2.56605        0.740530        0.940272    
guidesymopt> BEST orientation guidesym value     -20.83551320     for aa      1.655789949         1.423422280        0.5047078413E-02 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4986219     RMS=    0.6582155229E-02
guidesymcheck> mean and sd:         0.4273919519        0.3185036997 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4674538738        0.3635049486 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39208 E=    -120.315267486090     steps=   97 RMS= 0.59235E-02 Markov E=    -121.498621939047     t=     2382.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39209 E=    -121.155630919338     steps=  101 RMS= 0.59113E-02 Markov E=    -121.498621939047     t=     2382.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39210 E=    -119.804651282856     steps=  131 RMS= 0.62552E-02 Markov E=    -121.498621939047     t=     2382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39211 E=    -121.552434095615     steps=   84 RMS= 0.71811E-02 Markov E=    -121.498621939047     t=     2382.4
guidesymopt> initial guidesym value for identity orientation=    -19.97386703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43955406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26005573     iterations=    20 aa     0.215073         2.18227         1.79310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92088248     iterations=    10 aa    -0.993256        -1.81861        0.810100    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43955406     iterations=     9 aa    -0.896444       -0.117536         1.91254    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67867134     iterations=    11 aa      1.11389        0.229405         1.68573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23725221     iterations=    16 aa     -1.68079        0.967438         2.44341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05958614     iterations=     7 aa     0.591247        -2.12006         1.34381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82943253     iterations=    11 aa    -0.824672       -0.111109        -2.84202    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67867134     iterations=    25 aa     -1.40105        -2.62887         1.56563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16024885     iterations=     7 aa     -1.16131        -1.85553        0.848182E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91221567     iterations=    13 aa      1.17979         1.85988        0.347073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43955406     iterations=    15 aa    -0.293138        0.716494       -0.568918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87148361     iterations=    10 aa      1.45578        -2.03620        0.613736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07514547     iterations=    11 aa      1.03502        -2.82076       -0.167902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43955406     iterations=    11 aa     -1.37651        -2.32392        -1.01855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67867134     iterations=    12 aa    -0.308888E-01    -1.11781        -1.58333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67867134     iterations=    12 aa    -0.663965        -1.16635        -2.42826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82012484     iterations=    11 aa     -1.04672        -1.03733       -0.605498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26005573     iterations=    14 aa    -0.721506        -1.42912         1.55771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00415667     iterations=    14 aa      2.00497        0.927987        -1.79023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05163946     iterations=    17 aa    -0.603425        -3.22431        0.541106    
guidesymopt> BEST orientation guidesym value     -20.91221567     for aa      1.179790982         1.859882149        0.3470733105     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5524341     RMS=    0.7181079983E-02
guidesymcheck> mean and sd:         0.4184379181        0.3124645260 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4777235784        0.3945608416 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39212 E=    -120.359935143982     steps=  149 RMS= 0.77100E-02 Markov E=    -121.552434095615     t=     2382.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39213 E=    -121.496562613298     steps=   70 RMS= 0.73896E-02 Markov E=    -121.552434095615     t=     2382.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39214 E=    -121.185427840710     steps=   70 RMS= 0.76045E-02 Markov E=    -121.552434095615     t=     2382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39215 E=    -118.874306628128     steps=   87 RMS= 0.78848E-02 Markov E=    -121.552434095615     t=     2382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39216 E=    -120.194676413176     steps=   81 RMS= 0.67123E-02 Markov E=    -121.552434095615     t=     2382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39217 E=    -120.863020464108     steps=   98 RMS= 0.64676E-02 Markov E=    -121.552434095615     t=     2382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39218 E=    -120.479570350964     steps=  154 RMS= 0.59677E-02 Markov E=    -121.552434095615     t=     2382.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39219 E=    -121.562781321463     steps=   65 RMS= 0.62051E-02 Markov E=    -121.552434095615     t=     2383.0
guidesymopt> initial guidesym value for identity orientation=    -19.94391653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39037621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90533048     iterations=    10 aa    -0.602460         2.40015         1.16168    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04940599     iterations=     7 aa      1.41415        -2.63138       -0.135332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98521825     iterations=     8 aa     -1.82139         2.09261       -0.909672E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90533048     iterations=    17 aa     -1.01417        0.863048        -2.51529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90533048     iterations=    11 aa     -1.06170        0.120555        -1.48509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89059679     iterations=     8 aa     -1.10279       -0.608184        -1.82444    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90533048     iterations=    23 aa    -0.590027       -0.769236        0.400914    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18190984     iterations=     9 aa      1.07004        0.204521        -1.12119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84459900     iterations=     8 aa      1.26511       -0.110442        0.222888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39037621     iterations=    19 aa      2.46804       -0.357307        0.674445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03399370     iterations=    11 aa      1.50467        0.140827       -0.161294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18190984     iterations=    23 aa      1.10509        0.108549        -1.28388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18190984     iterations=    17 aa     0.986844        0.380181       -0.798998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39037621     iterations=     9 aa    -0.908715       -0.181589         2.03487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04940599     iterations=    14 aa    -0.613105E-01    0.181655        -1.40831    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90533048     iterations=     9 aa      1.72318         1.33471       -0.453119E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18764348     iterations=    18 aa     0.350061        -2.37801        -2.02439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07019559     iterations=    18 aa    -0.722183E-01     1.85507       -0.506803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04940599     iterations=     8 aa     -3.28310        0.317540       -0.124833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63436387     iterations=    12 aa      1.06051       -0.528772E-01     1.23792    
guidesymopt> BEST orientation guidesym value     -20.90533048     for aa    -0.5900268934       -0.7692363174        0.4009137531     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5627813     RMS=    0.6205086178E-02
guidesymcheck> mean and sd:         0.4728204288        0.3837589565 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4097265372        0.3052710487 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39220 E=    -120.254882729704     steps=  120 RMS= 0.49903E-02 Markov E=    -121.562781321463     t=     2383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39221 E=    -120.490569866670     steps=  115 RMS= 0.78087E-02 Markov E=    -121.562781321463     t=     2383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39222 E=    -121.562663600073     steps=   56 RMS= 0.67941E-02 Markov E=    -121.562781321463     t=     2383.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39223 E=    -120.994787793756     steps=   95 RMS= 0.65665E-02 Markov E=    -121.562663600073     t=     2383.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39224 E=    -120.361065790181     steps=   97 RMS= 0.57088E-02 Markov E=    -121.562663600073     t=     2383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39225 E=    -121.383850990565     steps=   83 RMS= 0.66294E-02 Markov E=    -121.562663600073     t=     2383.3
guidesymopt> initial guidesym value for identity orientation=    -20.04546149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43388303    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00798019     iterations=    12 aa      2.31080       -0.487137       -0.982463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00369927     iterations=    12 aa     0.312026         2.75702         1.15592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25193286     iterations=     8 aa     -1.83292        -1.48287       -0.240559E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43388303     iterations=    16 aa    -0.434816         1.03515       -0.448800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16812352     iterations=     7 aa     0.361051        -1.66355        0.493943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13674550     iterations=    11 aa     0.449819E-01     1.21219        -1.97875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34692334     iterations=    13 aa     0.538916        0.840099        0.590871    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13164210     iterations=    10 aa      2.35658        -1.79971       -0.679308E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00798019     iterations=    17 aa      2.30802       -0.266560       -0.892349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69055726     iterations=    16 aa     -2.10102        0.637340        0.509051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23824580     iterations=    13 aa    -0.800014        -1.34104         1.46011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69055726     iterations=    10 aa      1.12145        0.281237         1.78108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86378935     iterations=     7 aa     0.994740E-01   -0.545409        0.192258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02718075     iterations=     8 aa     -2.58955        0.989830        0.186576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69055726     iterations=    13 aa      3.43924        0.479033        -1.44196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18676223     iterations=    10 aa     0.905888        -1.81490         1.30609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93448070     iterations=    16 aa     0.247282        -1.09661        0.258185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69055726     iterations=    14 aa     -1.47512         1.56693       -0.901952E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69055726     iterations=    12 aa     0.557265       -0.830306       -0.442989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17498663     iterations=     8 aa     -1.99924        -2.13959       -0.149547    
guidesymopt> BEST orientation guidesym value     -21.00798019     for aa      2.310801254       -0.4871368054       -0.9824628334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3838510     RMS=    0.6629420599E-02
guidesymcheck> mean and sd:         0.4119330719        0.3099697281 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4679082467        0.3769678288 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39226 E=    -121.072271933987     steps=   98 RMS= 0.74859E-02 Markov E=    -121.383850990565     t=     2383.4
guidesymopt> initial guidesym value for identity orientation=    -19.91294141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12423686    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36974885     iterations=    19 aa     -2.16205       -0.683262       -0.446118    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95077149     iterations=    19 aa    -0.755969       -0.585489       -0.889051E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15549688     iterations=     7 aa     0.880571         1.37153       -0.842771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95077149     iterations=     8 aa     0.227684         2.30936        0.832716    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95077149     iterations=    16 aa     0.233666E-01    -1.08284         1.61856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15549688     iterations=     9 aa     0.133560        -1.57299        0.180312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21205771     iterations=    13 aa      1.48983        0.198035        -1.53941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38759019     iterations=    11 aa      1.37981         2.64542         1.23888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21229306     iterations=     8 aa     -1.58690        0.584928         1.68908    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58687546     iterations=    21 aa     -1.98618        -1.80223         1.43413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08165355     iterations=    15 aa     0.126507E-01   -0.420582        -1.67609    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95077149     iterations=    24 aa    -0.205161        -1.00361         1.21564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12423686     iterations=     8 aa    -0.196388        0.549604E-01    0.520092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36974885     iterations=    24 aa      2.47825        -1.73664         1.44186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36974885     iterations=    11 aa    -0.545578E-01     1.03904         1.66716    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95077149     iterations=    14 aa    -0.971863         2.36842         1.25964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95588745     iterations=    13 aa     -2.34391        0.919464         1.32781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03627156     iterations=    14 aa    -0.567837E-01   -0.153155        -1.06104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58687546     iterations=    21 aa     -1.49339         1.55528       -0.900922E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21205771     iterations=     6 aa     0.530697         1.21521        0.174166    
guidesymopt> BEST orientation guidesym value     -20.95077149     for aa    -0.7559691605       -0.5854893563       -0.8890513143E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0722719     RMS=    0.7485927137E-02
guidesymcheck> mean and sd:         0.4728501060        0.3922872049 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4116656787        0.3149672986 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39227 E=    -119.579999878258     steps=  109 RMS= 0.73835E-02 Markov E=    -121.072271933987     t=     2383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39228 E=    -120.838809715591     steps=   65 RMS= 0.71829E-02 Markov E=    -121.072271933987     t=     2383.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39229 E=    -118.873862703113     steps=   51 RMS= 0.74522E-02 Markov E=    -121.072271933987     t=     2383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39230 E=    -120.686931744334     steps=   55 RMS= 0.52626E-02 Markov E=    -121.072271933987     t=     2383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39231 E=    -118.705514805064     steps=  157 RMS= 0.62610E-02 Markov E=    -121.072271933987     t=     2383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39232 E=    -120.110880471086     steps=  106 RMS= 0.62307E-02 Markov E=    -121.072271933987     t=     2383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39233 E=    -120.626222755503     steps=   82 RMS= 0.73787E-02 Markov E=    -121.072271933987     t=     2383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39234 E=    -120.212054707053     steps=   78 RMS= 0.65187E-02 Markov E=    -121.072271933987     t=     2383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39235 E=    -119.094202966723     steps=  114 RMS= 0.66552E-02 Markov E=    -121.072271933987     t=     2383.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39236 E=    -120.100443646341     steps=   76 RMS= 0.58152E-02 Markov E=    -121.072271933987     t=     2384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39237 E=    -120.030991091374     steps=   75 RMS= 0.78471E-02 Markov E=    -121.072271933987     t=     2384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39238 E=    -120.165724575318     steps=  158 RMS= 0.79370E-02 Markov E=    -121.072271933987     t=     2384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39239 E=    -121.017995364734     steps=   62 RMS= 0.67704E-02 Markov E=    -121.072271933987     t=     2384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39240 E=    -120.400998406300     steps=  117 RMS= 0.75171E-02 Markov E=    -121.072271933987     t=     2384.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39241 E=    -119.547918579534     steps=   91 RMS= 0.75917E-02 Markov E=    -121.072271933987     t=     2384.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39242 E=    -119.859798779533     steps=   98 RMS= 0.49693E-02 Markov E=    -121.072271933987     t=     2384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39243 E=    -120.731564246614     steps=   52 RMS= 0.57573E-02 Markov E=    -121.072271933987     t=     2384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39244 E=    -120.722151377763     steps=   52 RMS= 0.54865E-02 Markov E=    -121.072271933987     t=     2384.4
guidesymopt> initial guidesym value for identity orientation=    -19.74967940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93040576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03533175     iterations=    12 aa     -2.17115       -0.660513        -1.92955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93040576     iterations=    12 aa    -0.403337       -0.892459        0.804103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43774446     iterations=    10 aa    -0.417687         2.20955       -0.701534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04840425     iterations=     8 aa     -1.60631        0.529490       -0.766275    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93040576     iterations=    12 aa    -0.770968       -0.557761       -0.154813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43774446     iterations=    11 aa      1.02585       -0.166376         1.09777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98063317     iterations=     9 aa    -0.316951E-01    0.264023         1.05305    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93040576     iterations=     7 aa    -0.999615       -0.111800        -1.10161    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93040576     iterations=    12 aa      2.33310       -0.280729       -0.892260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43774446     iterations=    13 aa     0.705517       -0.683190       -0.152530E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43774446     iterations=    28 aa    -0.261949         2.25551       -0.776763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41247576     iterations=    10 aa    -0.692478        0.831095        0.456693E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04737491     iterations=    10 aa    -0.644192        -1.88924        0.615386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98382154     iterations=     8 aa      1.79196        -1.46384         1.76974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82311488     iterations=    12 aa      3.05290        0.627255       -0.190881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43774446     iterations=    13 aa    -0.757371        -1.12513        -2.50049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41247576     iterations=    12 aa    -0.582165        0.913692       -0.183715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96447270     iterations=    10 aa     0.262771         1.32598        0.124780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98382154     iterations=    10 aa      1.44840        0.299916        -1.45043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98382154     iterations=     9 aa     -1.16297         1.21418         2.05791    
guidesymopt> BEST orientation guidesym value     -20.93040576     for aa    -0.4033369075       -0.8924589235        0.8041025913     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7221514     RMS=    0.5486507216E-02
guidesymcheck> mean and sd:         0.4701747015        0.4062806316 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4448562097        0.3698918385 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39245 E=    -121.040775603878     steps=   99 RMS= 0.70549E-02 Markov E=    -120.722151377763     t=     2384.5
guidesymopt> initial guidesym value for identity orientation=    -19.82127044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97144998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19239088     iterations=    13 aa    -0.724844         2.47537         2.08623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02752756     iterations=     7 aa     0.766324        -1.79423        -2.03715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18812544     iterations=    11 aa    -0.312553         1.23982         1.86495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15682032     iterations=    15 aa     -1.05640        -1.30140        -1.00139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22336655     iterations=     8 aa     0.946002        -2.24231       -0.529965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47879946     iterations=    11 aa    -0.626255        -2.17857        -1.12139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47879946     iterations=    10 aa      1.43979        -1.46232        0.132288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22336655     iterations=     7 aa    -0.830745       -0.480303         2.12895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16181796     iterations=    10 aa      1.36512        -1.21276         1.01822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05140998     iterations=    13 aa      1.91969       -0.509401E-01    -2.21252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94688323     iterations=     5 aa    -0.110494       -0.139847        -1.61851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06827166     iterations=    14 aa      1.67893       -0.723274        -2.32236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18812544     iterations=    11 aa     -1.21846        -1.67935        0.217824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17395827     iterations=    16 aa     0.913512       -0.822955       -0.205043E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54528265     iterations=    23 aa     -1.89412         1.02883        0.284738    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97144998     iterations=    11 aa     0.719906        -1.13735         2.56379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54528265     iterations=    18 aa      1.03213         1.06401         2.71345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26873215     iterations=    26 aa     -2.29399         1.07194        -1.13448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12272775     iterations=     8 aa     -3.03222        -1.15786       -0.252422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54528265     iterations=    11 aa      1.67129         2.11683        -1.46884    
guidesymopt> BEST orientation guidesym value     -20.97144998     for aa    -0.6368819039       -0.7211616846        0.2662190060     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0407756     RMS=    0.7054880875E-02
guidesymcheck> mean and sd:         0.4618903895        0.3897117497 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4060724262        0.3201356700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39246 E=    -120.950549350362     steps=   61 RMS= 0.74488E-02 Markov E=    -121.040775603878     t=     2384.5
guidesymopt> initial guidesym value for identity orientation=    -19.87030238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14827945    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14827945     iterations=    11 aa    -0.533360E-01    0.184129        -1.47663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96818393     iterations=     9 aa    -0.455727E-01   -0.432747        -1.94287    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88936085     iterations=    14 aa    -0.110035        -1.05950         1.40555    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09443977     iterations=    11 aa     0.616248         1.83168       -0.930161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13274946     iterations=    12 aa     -2.99694        0.619092       -0.400398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22818341     iterations=     8 aa    -0.672716        -2.33098       -0.611954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02721928     iterations=     8 aa     0.860876E-01    -1.01706       -0.572701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43584453     iterations=     7 aa     0.996537         1.11811        -2.42947    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88936085     iterations=     9 aa     0.734989         2.11342        0.603959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27031398     iterations=     8 aa      1.70315        0.460964        0.176966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94841729     iterations=     9 aa     0.108287       -0.620425E-01   -0.211403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43584453     iterations=    17 aa     -1.29870       -0.853501         2.54596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06191110     iterations=     8 aa    -0.426571        -1.91686         1.70454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47977151     iterations=    18 aa      1.51278         2.15443        -1.41908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23952975     iterations=     9 aa      1.91882        -1.40435        0.237942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43584453     iterations=    11 aa     -1.30721       -0.766307         2.46732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13274946     iterations=     6 aa     0.351559       -0.418870E-01    -2.53208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09260039     iterations=     8 aa     -1.35596         1.14086         2.25700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36648799     iterations=    10 aa      2.46381        0.115538         1.06715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85626957     iterations=     8 aa    -0.175397         2.93929         1.23501    
guidesymopt> BEST orientation guidesym value     -20.88936085     for aa     0.7349887047         2.113417488        0.6039594702     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9505494     RMS=    0.7448819371E-02
guidesymcheck> mean and sd:         0.4010760088        0.2954347828 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4703590073        0.3914144956 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39247 E=    -119.771780526161     steps=  144 RMS= 0.76302E-02 Markov E=    -120.950549350362     t=     2384.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39248 E=    -119.614730186462     steps=   95 RMS= 0.76442E-02 Markov E=    -120.950549350362     t=     2384.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39249 E=    -121.019118610094     steps=   72 RMS= 0.72953E-02 Markov E=    -120.950549350362     t=     2384.7
guidesymopt> initial guidesym value for identity orientation=    -19.82599694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27150259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00558416     iterations=    17 aa    -0.189725       -0.467793        -2.45858    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17988595     iterations=    14 aa     0.207981         1.43609       -0.487015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00558416     iterations=    13 aa      2.22363         2.18391       -0.604743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00558416     iterations=    11 aa     0.390757       -0.868815E-01    0.964587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14165129     iterations=     9 aa     -1.73163       -0.728240        -1.68852    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56306116     iterations=     7 aa    -0.597047        -1.15115        -2.29327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17988595     iterations=     7 aa      2.04865       -0.391270         1.71154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87465427     iterations=     7 aa    -0.116858        -1.96354         1.43274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20545216     iterations=     9 aa    -0.639595        -1.45522         1.65505    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56306116     iterations=    10 aa      1.13919        0.496699         2.11925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09403529     iterations=    11 aa     -1.47876         1.15422        0.965771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21047195     iterations=    17 aa     -1.96981       -0.754136       -0.498908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16375557     iterations=    11 aa    -0.198219       -0.189160         2.68364    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56306116     iterations=    26 aa     -2.28847       -0.908697         1.21574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11676407     iterations=     9 aa     0.211042        0.183524       -0.914161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88852623     iterations=     8 aa     0.683035         3.02441       -0.202868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04209288     iterations=     9 aa    -0.723032         1.36307         1.66754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99800798     iterations=     9 aa      1.70772       -0.276728        0.317911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27150259     iterations=    17 aa    -0.232056        0.710469       -0.531283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25014429     iterations=    29 aa    -0.542807        0.977960         2.56958    
guidesymopt> BEST orientation guidesym value     -20.56306116     for aa      1.139185067        0.4966994544         2.119252241     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0191186     RMS=    0.7295257534E-02
guidesymcheck> mean and sd:         0.4898609352        0.3598609629 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7985458096        1.7985458096       -2.9775434048
guidesymcheck> mean and sd:         0.4791115131        0.3480779000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6477777362        2.0724127027       -3.4476779763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39250 E=    -121.046470140968     steps=   58 RMS= 0.71448E-02 Markov E=    -121.019118610094     t=     2384.8
guidesymopt> initial guidesym value for identity orientation=    -19.82146567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87331297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97647715     iterations=    13 aa     -2.40738         1.41958        0.110817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14993109     iterations=    14 aa     0.784212       -0.933155       -0.475244E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11127391     iterations=    18 aa     -2.21256        0.912914E-01    -2.17437    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87331297     iterations=    15 aa      2.18813        0.466385       -0.540092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58679292     iterations=     6 aa     -1.51859         1.50148        0.808809E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33670329     iterations=     8 aa     -1.84695        -1.03406       -0.139256    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87331297     iterations=    13 aa    -0.675307       -0.680651        0.176240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33670329     iterations=    13 aa     -1.97470       -0.791518       -0.292463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98674426     iterations=    13 aa     -1.82228         1.43848       -0.443535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10086735     iterations=    14 aa     -1.18342        -2.48631        -1.15524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33670329     iterations=     9 aa     0.246630        -2.36339         1.16216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93513913     iterations=     9 aa      2.18133        0.931580        0.314411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40334606     iterations=    12 aa     0.452245        -2.17305       -0.398494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33670329     iterations=     9 aa     0.380251         1.01549         1.06105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58679292     iterations=    11 aa     -2.15043        0.498386        0.644033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11127391     iterations=     7 aa     0.736449         1.40899       -0.649909    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87331297     iterations=    14 aa     0.525225        -1.15111         2.35238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76855671     iterations=     8 aa     0.850243         1.69355         2.14033    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04939753     iterations=     7 aa      1.04156        0.485421        -1.28617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53228112     iterations=    14 aa    -0.152637        -2.18099       -0.890132    
guidesymopt> BEST orientation guidesym value     -20.87331297     for aa    -0.5888948845       -0.7641613310        0.4064209428     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0464701     RMS=    0.7144780400E-02
guidesymcheck> mean and sd:         0.4558379091        0.3691276576 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067389724        0.3026866535 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39251 E=    -120.009087687647     steps=  103 RMS= 0.63750E-02 Markov E=    -121.046470140968     t=     2384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39252 E=    -120.764628931892     steps=  114 RMS= 0.65353E-02 Markov E=    -121.046470140968     t=     2385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39253 E=    -120.922253753145     steps=   72 RMS= 0.71050E-02 Markov E=    -121.046470140968     t=     2385.0
guidesymopt> initial guidesym value for identity orientation=    -19.89535929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15698863    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42179770     iterations=    12 aa     0.929026         1.12445        -2.34934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97120567     iterations=     6 aa    -0.965610        -1.56156       -0.433812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15698863     iterations=     9 aa     -1.82047        -2.56736       -0.291808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93698368     iterations=    13 aa    -0.422891         1.71786        0.640233E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42980171     iterations=     7 aa     -2.25287        0.559098       -0.966797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76388531     iterations=    16 aa      1.33085       -0.407151       -0.896569E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88844926     iterations=    11 aa      2.32103       -0.450503       -0.971863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15698863     iterations=    12 aa      1.59950         2.68291        0.291079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91067046     iterations=    16 aa      1.23318        0.563276        -1.06509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89786149     iterations=     7 aa    -0.654558        -2.20511        -2.03174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93059961     iterations=    16 aa     0.701713        -2.11960        -1.87600    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88844926     iterations=    10 aa     -1.27568         2.29785         1.35039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85590910     iterations=    10 aa     0.170003        -1.03841        0.468906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42980171     iterations=    10 aa    -0.498706E-01     1.16398         1.78380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98976192     iterations=    14 aa     0.574795        0.765932        -1.85614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07263960     iterations=    11 aa     0.958707        -2.20990       -0.498984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76388531     iterations=    12 aa     0.212941        -1.70894        -1.92563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97120567     iterations=    11 aa     -1.21150         1.03737         1.82670    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88844926     iterations=    10 aa      1.32826         1.73533        0.237330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42179770     iterations=    19 aa     0.519568         1.19619        -1.88792    
guidesymopt> BEST orientation guidesym value     -20.88844926     for aa      2.321025278       -0.4505028394       -0.9718631330     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9222538     RMS=    0.7104961878E-02
guidesymcheck> mean and sd:         0.4095401084        0.3268350291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4091845320        1.4091845320       -2.9255384311
guidesymcheck> mean and sd:         0.4551051188        0.3980320531 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39254 E=    -121.081244896719     steps=   68 RMS= 0.55724E-02 Markov E=    -120.922253753145     t=     2385.1
guidesymopt> initial guidesym value for identity orientation=    -19.88499837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12932291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99987669     iterations=     8 aa      1.79565       -0.701888         1.82522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40510848     iterations=    10 aa     -1.34880        -1.71010        0.306535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89699524     iterations=    11 aa      1.68299         1.23896        -1.53671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27581200     iterations=    13 aa      2.20863         1.82815        -1.56122    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74722001     iterations=    12 aa     -2.10700         1.96701         1.50470    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74722001     iterations=    15 aa    -0.604512       -0.763763        0.367938    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74722001     iterations=    15 aa    -0.928267         2.36783         1.26584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08790472     iterations=    12 aa      1.04034        -2.31001       -0.527027    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74722001     iterations=     7 aa    -0.973587       -0.234341       -0.854448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41926657     iterations=    15 aa      2.27788        0.143428         1.13733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27581200     iterations=    10 aa      1.10487         2.27577        -1.32717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02043772     iterations=     8 aa     0.482263       -0.925778        -1.41539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41926657     iterations=    11 aa     0.697404         1.17225        -2.10569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94955076     iterations=    14 aa    -0.755201        0.180129       -0.651452    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74722001     iterations=    10 aa    -0.865699       -0.449606       -0.409192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90023979     iterations=    11 aa     -1.06679       -0.793445        0.787507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27581200     iterations=     9 aa     -2.14393        0.495713        0.604580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82071506     iterations=    18 aa      1.63730       -0.451203        0.127501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12932291     iterations=    19 aa      2.69397         1.37655        0.209239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68897649     iterations=    13 aa      1.80408         1.77178       -0.784854    
guidesymopt> BEST orientation guidesym value     -20.74722001     for aa    -0.6045117077       -0.7637627619        0.3679384812     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0812449     RMS=    0.5572444544E-02
guidesymcheck> mean and sd:         0.4629859401        0.3923899487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4147867625        0.3217921913 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39255 E=    -120.403049678175     steps=   71 RMS= 0.56315E-02 Markov E=    -121.081244896719     t=     2385.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39256 E=    -121.063057084440     steps=  105 RMS= 0.68582E-02 Markov E=    -121.081244896719     t=     2385.2
guidesymopt> initial guidesym value for identity orientation=    -19.96434210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62813714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88220632     iterations=     9 aa     -1.36599         1.37690        -1.41904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31274270     iterations=    16 aa      1.07272        0.928198         2.65259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46559276     iterations=    15 aa    -0.586787E-01    -2.34602         1.00150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49083550     iterations=    12 aa      1.01215        -1.81214       -0.181713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88188117     iterations=     9 aa    -0.565861        0.692933        -1.97915    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62813714     iterations=    10 aa      2.08480        0.663987       -0.428336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19690675     iterations=     6 aa      2.32098         2.01125        0.209649    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62813714     iterations=    19 aa     0.909480         2.00919        0.529932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09153630     iterations=    12 aa    -0.768369       -0.230906         1.61305    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62813714     iterations=     8 aa     0.408035        -1.18580         2.19431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88188117     iterations=    11 aa    -0.750457        0.385549E-01   -0.404008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13803865     iterations=    18 aa      1.68778       -0.736044        -2.35913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88220632     iterations=    11 aa    -0.896310        -1.65744         1.26373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49083550     iterations=    11 aa     -1.27044       -0.969504         2.69351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31274270     iterations=     7 aa     0.215358        -1.01001        -1.05954    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73824502     iterations=     7 aa      1.20713        0.464089         1.04507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13803865     iterations=     9 aa    -0.128505         1.38653         1.00895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92054914     iterations=    11 aa    -0.976715        0.992410       -0.934654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31274270     iterations=     9 aa      1.05972        0.981518         2.70637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49083550     iterations=    13 aa     -1.30075       -0.595947         2.34917    
guidesymopt> BEST orientation guidesym value     -20.62813714     for aa     0.4080353083        -1.185800866         2.194312311     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0630571     RMS=    0.6858182631E-02
guidesymcheck> mean and sd:         0.5003215296        0.4022620231 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4282564934        0.3066486294 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39257 E=    -120.370037436984     steps=   63 RMS= 0.53543E-02 Markov E=    -121.063057084440     t=     2385.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39258 E=    -119.713238023782     steps=   89 RMS= 0.70244E-02 Markov E=    -121.063057084440     t=     2385.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39259 E=    -120.797588524911     steps=   98 RMS= 0.66716E-02 Markov E=    -121.063057084440     t=     2385.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39260 E=    -121.138302153911     steps=   82 RMS= 0.63677E-02 Markov E=    -121.063057084440     t=     2385.5
guidesymopt> initial guidesym value for identity orientation=    -19.87361512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37561600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05990507     iterations=    12 aa     0.546705         1.17945        0.885863E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13415662     iterations=     7 aa      1.12732        0.492397         2.13284    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37561600     iterations=    13 aa     0.581707        0.804794        0.541769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29065686     iterations=    23 aa      2.30782        0.317130         1.19628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13415662     iterations=    10 aa     -2.32968       -0.285359        0.976772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18515610     iterations=     7 aa    -0.668560E-01    0.160576        -1.70405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05990507     iterations=    24 aa      1.18676        0.671170       -0.968716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91238969     iterations=    10 aa     0.380955        -1.06358        -1.68500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91238969     iterations=     8 aa     0.956439        0.521888         1.45408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90701918     iterations=     8 aa     -1.06524        -1.14388        -1.74433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29065686     iterations=    15 aa     0.605053        -2.01116       -0.456835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79010506     iterations=     9 aa      1.01230       -0.778580         1.76340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67505434     iterations=     9 aa     0.349483         1.37313       -0.727763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76963799     iterations=     9 aa     0.804954        -2.28527        0.592657    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.42408383     iterations=    16 aa     0.831048        -1.20143         2.65121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05990507     iterations=     9 aa     0.107830         1.32682        0.689940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68257513     iterations=    11 aa     0.990593        -2.16378        0.492378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90701918     iterations=    15 aa      1.42378         1.53000        -1.41664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58026104     iterations=    10 aa     0.481242         1.65072        -1.71880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90701918     iterations=    14 aa     -1.30761         1.33466        0.659753    
guidesymopt> BEST orientation guidesym value     -20.42408383     for aa     0.8310482460        -1.201429555         2.651213869     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1383022     RMS=    0.6367685917E-02
guidesymcheck> mean and sd:         0.5097401617        0.3890402829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6789109119        1.6789109119       -3.5382738980
guidesymcheck> mean and sd:         0.4332168726        0.2851557985 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39261 E=    -120.514960973537     steps=  113 RMS= 0.41769E-02 Markov E=    -121.138302153911     t=     2385.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39262 E=    -120.037666028901     steps=  100 RMS= 0.61825E-02 Markov E=    -121.138302153911     t=     2385.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39263 E=    -120.068828292079     steps=  128 RMS= 0.74969E-02 Markov E=    -121.138302153911     t=     2385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39264 E=    -119.917313363178     steps=  102 RMS= 0.70474E-02 Markov E=    -121.138302153911     t=     2385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39265 E=    -120.997979591368     steps=   92 RMS= 0.49620E-02 Markov E=    -121.138302153911     t=     2385.8
guidesymopt> initial guidesym value for identity orientation=    -19.78612106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99287571    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24404642     iterations=     9 aa     0.535899        -1.04593         2.02267    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61614005     iterations=    20 aa    -0.486749        -1.50517       -0.449163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99287571     iterations=    24 aa    -0.139588        0.683399E-01   -0.287034    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36107425     iterations=    10 aa      1.16294         1.83489        0.383272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93373009     iterations=    19 aa     -1.03401         1.24925         1.95317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13634763     iterations=    22 aa     0.962672         1.07060        -2.44290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24188520     iterations=    12 aa     -1.41448         2.54143        -1.50304    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13634763     iterations=    11 aa    -0.855988        -2.18570        -1.17068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24404642     iterations=    11 aa    -0.321030E-01    -1.01915         1.11940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08552111     iterations=    15 aa     -1.48146         1.52446       -0.590247E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76924527     iterations=     6 aa     -1.47308       -0.730334         1.15778    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36107425     iterations=    17 aa      2.21442        0.211943       -0.660655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85017320     iterations=    11 aa     -1.37138        -2.16244         1.33746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13634763     iterations=    19 aa     -1.02553        0.397648        0.974080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72375455     iterations=    14 aa     0.791707        -1.09710        0.592202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76924527     iterations=     8 aa     -1.46830        0.408717        0.831115E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72375455     iterations=    16 aa     -2.27001       -0.978467E-01     1.73203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08552111     iterations=     8 aa    -0.881351        -1.15310        -2.59328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99287571     iterations=    14 aa     -2.71858        -1.75149       -0.194022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76924527     iterations=     6 aa     -1.29719        -1.19717         1.57798    
guidesymopt> BEST orientation guidesym value     -20.36107425     for aa      1.162936089         1.834888421        0.3832722353     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9979796     RMS=    0.4962030997E-02
guidesymcheck> mean and sd:         0.4540230181        0.3095849873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5146401616        0.3859170261 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39266 E=    -120.755477277603     steps=   83 RMS= 0.77516E-02 Markov E=    -120.997979591368     t=     2385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39267 E=    -119.303938165931     steps=  106 RMS= 0.51528E-02 Markov E=    -120.997979591368     t=     2385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39268 E=    -120.998156058967     steps=   64 RMS= 0.79003E-02 Markov E=    -120.997979591368     t=     2386.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39269 E=    -119.110190357576     steps=  137 RMS= 0.61216E-02 Markov E=    -120.998156058967     t=     2386.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39270 E=    -120.638979590194     steps=  114 RMS= 0.75785E-02 Markov E=    -120.998156058967     t=     2386.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39271 E=    -119.989611867902     steps=   49 RMS= 0.64873E-02 Markov E=    -120.998156058967     t=     2386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39272 E=    -121.008984327655     steps=   61 RMS= 0.44171E-02 Markov E=    -120.998156058967     t=     2386.2
guidesymopt> initial guidesym value for identity orientation=    -19.91277426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37199987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07220348     iterations=    22 aa    -0.113989        0.111313        -1.02281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96973111     iterations=    11 aa     0.764815         1.00304         2.17086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14042787     iterations=    13 aa    -0.558557         2.06696       -0.709091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07099527     iterations=    13 aa     0.564751         1.15671        -2.00023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72109427     iterations=     8 aa     -2.36488       -0.440407        -1.99777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04150876     iterations=     8 aa    -0.234299         1.38702         1.10624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02754119     iterations=     8 aa      2.47110        0.776514        0.686160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04150876     iterations=    12 aa    -0.372174         1.38588         1.26233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81602008     iterations=     9 aa     0.251698        0.301872       -0.296118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82725726     iterations=     9 aa     0.456317         2.03741        -2.21042    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.46633253     iterations=    11 aa     0.288589        -1.23254         2.03264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97889581     iterations=     9 aa     0.739045        -2.05139        -1.86197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14042787     iterations=    12 aa     -2.17063        0.758769E-01    0.825786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81602008     iterations=    11 aa     0.491027       -0.714477E-01    -2.30386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07099527     iterations=    13 aa    -0.807257        0.684876        0.354462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14042787     iterations=    12 aa      1.03802       -0.375502        0.673638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72109427     iterations=     8 aa     -1.93879       -0.221681         2.34551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76963048     iterations=     7 aa    -0.969862         1.91422        0.675200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14042787     iterations=    10 aa     0.562193       -0.941314       -0.558960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89135329     iterations=    18 aa     0.672134       -0.354532        0.607051    
guidesymopt> BEST orientation guidesym value     -20.46633253     for aa     0.2885893227        -1.232539430         2.032642844     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0089843     RMS=    0.4417093136E-02
guidesymcheck> mean and sd:         0.4965035829        0.4043786110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9672499473        1.9672499473       -3.3955604471
guidesymcheck> mean and sd:         0.4525598787        0.3212832325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39273 E=    -121.008531464464     steps=   55 RMS= 0.78136E-02 Markov E=    -121.008984327655     t=     2386.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39274 E=    -120.852318815300     steps=   85 RMS= 0.67893E-02 Markov E=    -121.008531464464     t=     2386.3
guidesymopt> initial guidesym value for identity orientation=    -19.93888294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98959865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09244126     iterations=    10 aa      1.21911        -1.93913         1.13366    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20956336     iterations=    14 aa     -1.27076       -0.740942         2.49000    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47443959     iterations=     9 aa     0.680116         2.13279        0.615879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32577383     iterations=    11 aa     0.981316        0.182292        -1.03388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98959865     iterations=    34 aa     0.438390        -3.17659       -0.641668E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32577383     iterations=    21 aa     -2.33317        0.104807       -0.852990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04220591     iterations=     9 aa    -0.453673E-01    -2.52697       -0.770054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89877215     iterations=     6 aa      1.54007        0.744936        0.468053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45299183     iterations=     9 aa     -1.00094       -0.267418        -1.27313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45299183     iterations=    11 aa     0.190108        -1.04436         1.45632    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47443959     iterations=    15 aa      2.31454       -0.276348       -0.910591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89877215     iterations=    12 aa    -0.657988        -1.56138         1.63946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89877215     iterations=     8 aa     0.370582E-01     2.20700         1.93767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98959865     iterations=    24 aa     -2.11121         2.28178        0.109532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18807715     iterations=    13 aa     0.179522         2.27598        -1.09257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45299183     iterations=    15 aa      1.11686       -0.868421         2.71454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78479926     iterations=     9 aa     0.600891        -1.76954        -1.36426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78479926     iterations=     8 aa     -1.08555         1.06754       -0.748584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20956336     iterations=    14 aa      2.14247       -0.467256        0.809565    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47443959     iterations=     7 aa    -0.703610       -0.670521        0.870371E-01
guidesymopt> BEST orientation guidesym value     -20.47443959     for aa      2.314536657       -0.2763480296       -0.9105911510     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8523188     RMS=    0.6789313546E-02
guidesymcheck> mean and sd:         0.4632926430        0.3286212681 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5026332274        0.4036900408 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7871190098        2.4058380658       -2.6843268421
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39275 E=    -119.630911489681     steps=   75 RMS= 0.64670E-02 Markov E=    -120.852318815300     t=     2386.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39276 E=    -119.614426449034     steps=   89 RMS= 0.76814E-02 Markov E=    -120.852318815300     t=     2386.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39277 E=    -120.143386547845     steps=   93 RMS= 0.69128E-02 Markov E=    -120.852318815300     t=     2386.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39278 E=    -120.860402793350     steps=   59 RMS= 0.75845E-02 Markov E=    -120.852318815300     t=     2386.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.96458176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00641235    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93322796     iterations=     8 aa     0.306265         2.54313       -0.850395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72826183     iterations=     6 aa     -1.30417        0.873901       -0.448653    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40651214     iterations=    12 aa      1.94602        -2.28433        -1.51737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01027922     iterations=     9 aa      1.31860        0.526688        -1.20885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06007702     iterations=    14 aa      2.48422        0.753408        0.907510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95698756     iterations=     8 aa      1.31426        0.899998        -2.30109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00641235     iterations=    12 aa     0.642097E-01    0.553904E-01     3.20769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84161163     iterations=     9 aa     0.963207        -2.09315        0.116891E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23231091     iterations=    12 aa     0.420136        -2.08778       -0.571274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18090373     iterations=    19 aa     -1.53039        -2.39775         1.64076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55937529     iterations=     9 aa     -1.00252        -1.55790        -1.89521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18090373     iterations=    19 aa     -1.82331         1.03207        0.236063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72826183     iterations=     9 aa     -1.58024       -0.207579        0.686309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18090373     iterations=    12 aa     -2.23764       -0.411112         1.03122    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95698756     iterations=     8 aa     -1.32905        0.313988         1.63515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84970832     iterations=    13 aa     0.945439         1.64663         1.31352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81100163     iterations=    11 aa     -1.18412         1.25273         1.34845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48268968     iterations=    15 aa     -1.73911        0.554197        -1.38907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55937529     iterations=    11 aa     -1.86977       -0.110311         1.42322    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.48745562     iterations=     7 aa    -0.956392         1.13018        -2.79285    
guidesymopt> BEST orientation guidesym value     -20.48745562     for aa    -0.9563918947         1.130181599        -2.792846839     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8604028     RMS=    0.7584508857E-02
guidesymcheck> mean and sd:         0.4909986771        0.3940785964 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4495434992        0.3192700909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39279 E=    -120.860079093043     steps=   82 RMS= 0.76756E-02 Markov E=    -120.860402793350     t=     2386.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39280 E=    -120.983171554055     steps=   60 RMS= 0.77007E-02 Markov E=    -120.860079093043     t=     2386.6
guidesymopt> initial guidesym value for identity orientation=    -19.93053039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15000149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52947260     iterations=     9 aa    -0.170639        -1.03958         1.28379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03968534     iterations=     7 aa      2.40249        0.347187        -1.32702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92896436     iterations=     6 aa     0.269342         1.28426        0.209529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03968534     iterations=     8 aa    -0.706702       -0.841743       -0.838617    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61032486     iterations=    19 aa     -1.26787       -0.270986         2.00268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75373956     iterations=     6 aa      1.29062         1.72326        0.965053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03968534     iterations=    17 aa      1.07388         1.80444       -0.369063    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61032486     iterations=    21 aa     0.315687E-01    -2.17726       -0.758829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80523745     iterations=    13 aa     -2.23605        0.168011         1.74141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24233197     iterations=    23 aa      1.13295       -0.110165         1.12552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15000149     iterations=    14 aa     0.868174E-01    0.118427         2.55109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94464767     iterations=    16 aa     -1.65151        -1.79638       -0.701868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89945331     iterations=    10 aa     -1.44963        -1.50106       -0.455093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64989279     iterations=    12 aa      1.69169        -2.11591       -0.750105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52947260     iterations=    14 aa    -0.815759         1.43432        -3.05821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92896436     iterations=    13 aa     -1.07942         1.13305         1.80836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52947260     iterations=    11 aa    -0.136891        -1.05275         1.34403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24233197     iterations=    21 aa      1.20222        0.555759         2.04367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40218869     iterations=     9 aa     0.911924E-01    -1.00629         1.29616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94464767     iterations=    10 aa    -0.314529        0.776796        0.756054    
guidesymopt> BEST orientation guidesym value     -20.61032486     for aa     -1.267872192       -0.2709861155         2.002677075     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9831716     RMS=    0.7700696771E-02
guidesymcheck> mean and sd:         0.4443300213        0.3500693759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5909596629        1.5909596629       -3.0776683691
guidesymcheck> mean and sd:         0.4825856261        0.4221062712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1738778941        3.7648375570       -3.0776683691
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39281 E=    -120.533583465137     steps=   66 RMS= 0.79161E-02 Markov E=    -120.983171554055     t=     2386.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39282 E=    -120.206737289757     steps=   92 RMS= 0.74566E-02 Markov E=    -120.983171554055     t=     2386.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39283 E=    -120.982642066158     steps=   67 RMS= 0.78618E-02 Markov E=    -120.983171554055     t=     2386.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39284 E=    -120.304718230717     steps=   96 RMS= 0.63559E-02 Markov E=    -120.982642066158     t=     2386.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39285 E=    -120.983457870054     steps=   61 RMS= 0.73901E-02 Markov E=    -120.982642066158     t=     2386.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39286 E=    -121.421107057227     steps=  142 RMS= 0.76818E-02 Markov E=    -120.983457870054     t=     2387.0
guidesymopt> initial guidesym value for identity orientation=    -19.90013708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38903263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11286852     iterations=    12 aa     -2.22985        0.699592        -1.00656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11286852     iterations=    13 aa    -0.874844        -2.03425        0.640796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59675525     iterations=     9 aa     -2.15866       -0.799777        -1.81760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27757866     iterations=    13 aa    -0.892345        0.542432        0.596110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76398680     iterations=     8 aa    -0.100725        -1.35814       -0.389298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.40805773     iterations=    13 aa     0.542620        0.945398E-01    0.261588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76398680     iterations=    15 aa    -0.378668        -1.33615       -0.727496    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44337432     iterations=    18 aa     0.849568        -1.08609         2.65238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37244635     iterations=    12 aa    -0.849905        0.153461         1.06073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04845082     iterations=    11 aa     -1.12037         1.23747        -1.55226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38903263     iterations=    14 aa      1.08435         1.91000        0.142110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89462978     iterations=     8 aa     -1.51697        -1.51092       -0.403148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37244635     iterations=    17 aa      1.40288         2.75942         1.29722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76398680     iterations=    10 aa    -0.334651        -1.34231       -0.674460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04845082     iterations=    12 aa     -1.37298        0.681777       -0.975030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11286852     iterations=    29 aa    -0.450969         1.24294         2.34316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11101395     iterations=     9 aa    -0.909214        -1.26769        -2.51994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59207496     iterations=     9 aa      1.45285        -1.26883        -1.94585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11286852     iterations=    14 aa      1.03040        0.119150       -0.895549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73226613     iterations=     7 aa     0.806803        -2.21364         2.09284    
guidesymopt> BEST orientation guidesym value     -20.44337432     for aa     0.8495683976        -1.086090965         2.652384338     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4211071     RMS=    0.7681825786E-02
guidesymcheck> mean and sd:         0.4909782321        0.3698515158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6969628215        1.6969628215       -2.9339410889
guidesymcheck> mean and sd:         0.4511773134        0.3155044545 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39287 E=    -120.059864530782     steps=   96 RMS= 0.56258E-02 Markov E=    -121.421107057227     t=     2387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39288 E=    -121.439319481112     steps=   74 RMS= 0.70537E-02 Markov E=    -121.421107057227     t=     2387.1
guidesymopt> initial guidesym value for identity orientation=    -19.82328723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90680071    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24080034     iterations=    15 aa    -0.171140E-01    0.993197        -1.36050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66158267     iterations=     6 aa      1.61504         1.42688         1.23356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72984389     iterations=    11 aa    -0.319817        -1.04343       -0.272830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05482443     iterations=    14 aa     -1.62697         1.23537        0.101681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70012027     iterations=    16 aa      1.13717        0.735634       -0.684974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.54494083     iterations=    10 aa     -1.86779       -0.152989         2.30597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.43177575     iterations=    10 aa      2.98791       -0.275276        0.684812    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39845751     iterations=    19 aa    -0.121516E-01    -1.06346         1.49555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30414146     iterations=    17 aa      2.35051       -0.459125        0.539486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06417932     iterations=    12 aa    -0.245107        -2.29784        0.969188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22459968     iterations=    17 aa     -1.07112        0.232723         1.20638    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72872351     iterations=    11 aa    -0.487872        -1.32045       -0.874995    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.39845751     iterations=    14 aa    -0.721113       -0.628541       -0.473313E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54494083     iterations=    10 aa    -0.216505         1.34183       -0.524870E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64213661     iterations=     7 aa     -1.63302       -0.833049        -1.51974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52467590     iterations=     8 aa      1.70041         1.69225        0.704258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24080034     iterations=    17 aa     0.486174        -2.24373       -0.577860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06417932     iterations=     8 aa     0.934968        0.390174       -0.371440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06417932     iterations=    18 aa     0.914104        0.430849       -0.289061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90680071     iterations=    13 aa    -0.193253E-01   -0.777851E-01    -1.30940    
guidesymopt> BEST orientation guidesym value     -20.39845751     for aa    -0.7211132716       -0.6285410613       -0.4733129265E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4393195     RMS=    0.7053672882E-02
guidesymcheck> mean and sd:         0.4936181869        0.3837377516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7781444629        1.7781444629       -2.9468597348
guidesymcheck> mean and sd:         0.4568908559        0.3243405893 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39289 E=    -119.393286499887     steps=   94 RMS= 0.74820E-02 Markov E=    -121.439319481112     t=     2387.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39290 E=    -121.186731845089     steps=   68 RMS= 0.61602E-02 Markov E=    -121.439319481112     t=     2387.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39291 E=    -121.440807968277     steps=   76 RMS= 0.49859E-02 Markov E=    -121.439319481112     t=     2387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39292 E=    -120.080831394611     steps=   80 RMS= 0.69143E-02 Markov E=    -121.440807968277     t=     2387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39293 E=    -121.420013382522     steps=   66 RMS= 0.62761E-02 Markov E=    -121.440807968277     t=     2387.4
guidesymopt> initial guidesym value for identity orientation=    -19.91118900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49379367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73889404     iterations=     9 aa     0.229778         1.54424       -0.747794E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69761045     iterations=     7 aa     -2.32546        0.592315        -2.01630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19086752     iterations=    12 aa      1.02193       -0.715009        -2.16992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73199040     iterations=    13 aa      1.14512        0.737217       -0.684518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19086752     iterations=     9 aa      1.34613        -2.34818         1.44946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02813287     iterations=    14 aa     -1.20549         1.65370       -0.267261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08877414     iterations=    11 aa     -3.03910        0.420267        0.123257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57572834     iterations=    12 aa      1.10624         1.11451        -1.59296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52872510     iterations=     9 aa     -2.40690         1.76919        0.550086    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49379367     iterations=    12 aa     0.425533        -1.12882         2.13678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78919446     iterations=    15 aa     0.314188        -2.16638        0.684618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35732590     iterations=    15 aa     0.332146        0.971956        -2.15162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77429555     iterations=    16 aa     -1.41336         1.28387        0.979902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25452355     iterations=    13 aa      1.65905        -1.30157        0.259792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57572834     iterations=    11 aa      1.79203       -0.854226         1.30126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08237854     iterations=     8 aa      1.08630        -1.68024        -1.62794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46723860     iterations=    11 aa    -0.981525        -1.50552        -1.90759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66740303     iterations=    13 aa    -0.859609        0.241546       -0.415219    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49379367     iterations=     9 aa      1.25044        -2.82660        -1.52457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72984191     iterations=     6 aa      1.92221        0.513135        0.681896    
guidesymopt> BEST orientation guidesym value     -20.49379367     for aa     0.4255331373        -1.128817130         2.136781381     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4200134     RMS=    0.6276109492E-02
guidesymcheck> mean and sd:         0.4867122486        0.3744136858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7746261257        1.7746261257       -2.9702507153
guidesymcheck> mean and sd:         0.4628621448        0.3371570015 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39294 E=    -119.422972827338     steps=   86 RMS= 0.71810E-02 Markov E=    -121.420013382522     t=     2387.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39295 E=    -118.953098186128     steps=  108 RMS= 0.63403E-02 Markov E=    -121.420013382522     t=     2387.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39296 E=    -121.152893894722     steps=   90 RMS= 0.75788E-02 Markov E=    -121.420013382522     t=     2387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39297 E=    -120.088077666693     steps=  105 RMS= 0.60196E-02 Markov E=    -121.420013382522     t=     2387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39298 E=    -120.785364636561     steps=   60 RMS= 0.72223E-02 Markov E=    -121.420013382522     t=     2387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39299 E=    -118.365580737939     steps=  183 RMS= 0.72885E-02 Markov E=    -121.420013382522     t=     2387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39300 E=    -119.466790338123     steps=  101 RMS= 0.71601E-02 Markov E=    -121.420013382522     t=     2387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39301 E=    -119.469300103121     steps=  123 RMS= 0.63917E-02 Markov E=    -121.420013382522     t=     2387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39302 E=    -119.296658613598     steps=   94 RMS= 0.65533E-02 Markov E=    -121.420013382522     t=     2387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39303 E=    -119.005172861229     steps=  131 RMS= 0.72483E-02 Markov E=    -121.420013382522     t=     2388.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39304 E=    -121.544303099281     steps=   72 RMS= 0.74438E-02 Markov E=    -121.420013382522     t=     2388.1
guidesymopt> initial guidesym value for identity orientation=    -19.93892555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53860457    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53860457     iterations=    18 aa      1.90474        -1.01291        0.434022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98308864     iterations=     7 aa     0.883050        0.313784E-01    0.543764    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53860457     iterations=     9 aa      2.32140        0.142107         1.02951    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53860457     iterations=    14 aa     -1.13442        0.226851E-01     1.51658    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53860457     iterations=     7 aa    -0.422880        -2.27615        -1.00577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02382630     iterations=    10 aa     -1.21740       -0.527759        -1.71749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35996875     iterations=     9 aa    -0.796930        0.311389        0.630686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93203660     iterations=     9 aa     -1.61584       -0.379042        0.895336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85330714     iterations=    12 aa    -0.929811        -1.46896         1.93418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09281891     iterations=    15 aa    -0.330826       -0.965496        -2.16178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03229492     iterations=    28 aa      1.09317        -2.07208        0.923000E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69474188     iterations=     7 aa    -0.466157         2.36564         1.10845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40676728     iterations=    14 aa     -1.67604         2.19979        -1.43916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91407026     iterations=    10 aa      1.52001        -1.11969         1.62704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12790672     iterations=     9 aa    -0.920513         1.54931        -1.82004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12790672     iterations=    14 aa    -0.553057        -1.67832         1.73744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91407026     iterations=    10 aa    -0.931821        -1.35553       -0.684190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98308864     iterations=    13 aa    -0.772848E-01    -1.19606        -2.52636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09281891     iterations=    13 aa    -0.675524         2.29112       -0.534030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83051846     iterations=     8 aa      1.20722       -0.838308         1.31647    
guidesymopt> BEST orientation guidesym value     -20.69474188     for aa    -0.4661566884         2.365640323         1.108449395     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5443031     RMS=    0.7443824284E-02
guidesymcheck> mean and sd:         0.4537367604        0.3404666719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5378256787        1.5378256787       -3.6322459734
guidesymcheck> mean and sd:         0.4946692723        0.4028787123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8695763406        2.6254791810       -3.0738069538
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39305 E=    -121.525182359406     steps=   99 RMS= 0.58969E-02 Markov E=    -121.544303099281     t=     2388.2
guidesymopt> initial guidesym value for identity orientation=    -20.14335179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41360950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05183863     iterations=    11 aa      1.45717        -1.02227         1.60102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23906534     iterations=     7 aa      1.42074       -0.731411         2.01974    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73827304     iterations=     8 aa      1.87825         2.18990         1.63343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14241423     iterations=     8 aa      2.67079        0.586480       -0.744696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66892943     iterations=    10 aa     -1.08483        0.659042        -2.22331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23906534     iterations=     7 aa     -1.27698       -0.706995        -1.59477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50407678     iterations=    18 aa     -2.43511        0.127072       -0.896476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23906534     iterations=     9 aa      2.38385        0.830892E-01    -1.74814    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21325297     iterations=    16 aa     -1.60838        -1.39005       -0.745307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66892943     iterations=     6 aa      2.19955        -1.15102        -1.23651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10905511     iterations=    10 aa     -1.10783        0.596296         1.34993    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73827304     iterations=    10 aa     -1.12531        0.162385         1.33429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28148990     iterations=    12 aa     0.725278       -0.233017        0.917779E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28148990     iterations=    11 aa     0.783612        0.734955E-01    0.859879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23906534     iterations=     6 aa      1.52538       -0.631886         2.14370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28366158     iterations=     9 aa      2.69782        -1.38284        0.279182E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35619791     iterations=    13 aa    -0.729720E-01     2.22991        -2.33931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28366158     iterations=     9 aa      2.72641        -1.32643        0.313939E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35619791     iterations=    10 aa    -0.863677        -1.49656         1.47845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14241423     iterations=    11 aa      2.83008       -0.919639E-02   -0.851234    
guidesymopt> BEST orientation guidesym value     -20.73827304     for aa     -1.125313528        0.1623850709         1.334286244     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5251824     RMS=    0.5896908117E-02
guidesymcheck> mean and sd:         0.5027641320        0.4957310792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.9825692876        2.9825692876       -3.6740872614
guidesymcheck> mean and sd:         0.4734082966        0.4244741815 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.9651993668        2.1707806084       -3.7428489621
      58        2.0939274573        5.0764967449       -3.6740872614
guidesymcheck> suggest replacing atom       58 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39306 E=     -119.9592450928 steps=   58 RMS= 0.69335E-02                               t=     2388.2
guidesymcheck> suggest replacing atom       20 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39307 E=     -120.8764347612 steps=   82 RMS= 0.66536E-02                               t=     2388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39308 E=    -120.187536536313     steps=   88 RMS= 0.51527E-02 Markov E=    -121.525182359406     t=     2388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39309 E=    -121.524693016226     steps=   58 RMS= 0.75524E-02 Markov E=    -121.525182359406     t=     2388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39310 E=    -120.303597777392     steps=   78 RMS= 0.76483E-02 Markov E=    -121.524693016226     t=     2388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39311 E=    -120.463483087341     steps=   79 RMS= 0.78604E-02 Markov E=    -121.524693016226     t=     2388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39312 E=    -119.664001100140     steps=   98 RMS= 0.63959E-02 Markov E=    -121.524693016226     t=     2388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39313 E=    -119.338151780236     steps=  155 RMS= 0.72741E-02 Markov E=    -121.524693016226     t=     2388.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39314 E=    -121.524644009189     steps=   54 RMS= 0.71912E-02 Markov E=    -121.524693016226     t=     2388.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39315 E=    -119.036844706725     steps=  149 RMS= 0.75884E-02 Markov E=    -121.524644009189     t=     2388.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39316 E=    -119.355803384377     steps=   79 RMS= 0.78045E-02 Markov E=    -121.524644009189     t=     2388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39317 E=    -119.856964429816     steps=  140 RMS= 0.58520E-02 Markov E=    -121.524644009189     t=     2388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39318 E=    -120.334437366323     steps=  103 RMS= 0.43365E-02 Markov E=    -121.524644009189     t=     2388.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39319 E=    -120.137696807099     steps=  112 RMS= 0.46742E-02 Markov E=    -121.524644009189     t=     2389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39320 E=    -120.646114422500     steps=   71 RMS= 0.70251E-02 Markov E=    -121.524644009189     t=     2389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39321 E=    -119.349767240434     steps=  152 RMS= 0.62631E-02 Markov E=    -121.524644009189     t=     2389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39322 E=    -121.524989080561     steps=   54 RMS= 0.79260E-02 Markov E=    -121.524644009189     t=     2389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39323 E=    -121.525156892473     steps=   50 RMS= 0.54974E-02 Markov E=    -121.524989080561     t=     2389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39324 E=    -121.524588655511     steps=   79 RMS= 0.74744E-02 Markov E=    -121.525156892473     t=     2389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39325 E=    -120.459064666597     steps=   75 RMS= 0.73430E-02 Markov E=    -121.524588655511     t=     2389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39326 E=    -121.524375444355     steps=   66 RMS= 0.65308E-02 Markov E=    -121.524588655511     t=     2389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39327 E=    -120.731526148757     steps=   80 RMS= 0.58907E-02 Markov E=    -121.524375444355     t=     2389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39328 E=    -120.097778452460     steps=  118 RMS= 0.55097E-02 Markov E=    -121.524375444355     t=     2389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39329 E=    -121.523769862081     steps=   85 RMS= 0.70795E-02 Markov E=    -121.524375444355     t=     2389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39330 E=    -120.612625692557     steps=   76 RMS= 0.49876E-02 Markov E=    -121.523769862081     t=     2389.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39331 E=    -121.236514428206     steps=   85 RMS= 0.61958E-02 Markov E=    -121.523769862081     t=     2389.5
guidesymopt> initial guidesym value for identity orientation=    -20.20064626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61484550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53304736     iterations=    17 aa    -0.849857        -1.51707         1.54504    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59677486     iterations=     5 aa    -0.301218        -2.48054        -1.16695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34786516     iterations=    10 aa     0.192059        0.372221E-01     2.82494    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05431079     iterations=     8 aa     0.298870        0.633498         1.97914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53304736     iterations=    18 aa     -1.30862       -0.869096        0.827720    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71585714     iterations=    14 aa    -0.746207E-01     2.36537         1.02052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61484550     iterations=    15 aa      1.02414       -0.214528        -1.85575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61484550     iterations=    22 aa     0.900858        -1.15879        -3.05525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34786516     iterations=     8 aa     -3.06806        0.256021        0.191467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53304736     iterations=    14 aa      1.43194       -0.965786       -0.998290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12194508     iterations=     8 aa    -0.394661        -1.61828        -1.58951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18548022     iterations=     8 aa      2.80569        0.171743        0.244485    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91487058     iterations=    11 aa    -0.204792E-01     1.11523        -1.18519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28754550     iterations=    13 aa     0.789568        -2.94244       -0.716020E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38538244     iterations=    10 aa      1.37943         1.40200       -0.907276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61484550     iterations=    17 aa     0.739369        0.502607       -0.375375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71585714     iterations=    20 aa      1.74614        -2.12549        -1.46974    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91487058     iterations=    20 aa      1.05458         1.04050        -2.56477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15457135     iterations=    11 aa      1.56645         1.50437        0.970714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18838295     iterations=    11 aa    -0.795179         1.52908        -1.06903    
guidesymopt> BEST orientation guidesym value     -20.91487058     for aa      1.054575835         1.040498094        -2.564768376     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2365144     RMS=    0.6195763462E-02
guidesymcheck> mean and sd:         0.4858250470        0.5208820827 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.4335575918        2.4335575918       -3.6329281364
      58        2.8718454172        2.8718454172       -3.5649969920
guidesymcheck> suggest replacing atom       58 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39332 E=     -120.5917176757 steps=   61 RMS= 0.77793E-02                               t=     2389.6
guidesymcheck> suggest replacing atom       19 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39333 E=     -120.7147670819 steps=   95 RMS= 0.54119E-02                               t=     2389.7
guidesymcheck> mean and sd:         0.4405908843        0.3856723898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8393773551        4.7112227723       -3.6694143810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39334 E=    -120.291843568311     steps=   79 RMS= 0.61058E-02 Markov E=    -121.236514428206     t=     2389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39335 E=    -118.893831567585     steps=  130 RMS= 0.70458E-02 Markov E=    -121.236514428206     t=     2389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39336 E=    -120.899224656108     steps=   83 RMS= 0.61941E-02 Markov E=    -121.236514428206     t=     2389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39337 E=    -119.781895591198     steps=  103 RMS= 0.76209E-02 Markov E=    -121.236514428206     t=     2389.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39338 E=    -120.134592028515     steps=  144 RMS= 0.74599E-02 Markov E=    -121.236514428206     t=     2390.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39339 E=    -119.251922336786     steps=  123 RMS= 0.63703E-02 Markov E=    -121.236514428206     t=     2390.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39340 E=    -120.579130763432     steps=   80 RMS= 0.72818E-02 Markov E=    -121.236514428206     t=     2390.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39341 E=    -121.214427848399     steps=  171 RMS= 0.53254E-02 Markov E=    -121.236514428206     t=     2390.2
guidesymopt> initial guidesym value for identity orientation=    -19.80080225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92895036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59989099     iterations=     7 aa    -0.826089        -1.23998        -1.72469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67168267     iterations=     8 aa     -1.01009        0.219098       -0.327865    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28356016     iterations=    13 aa     0.362568       -0.756610       -0.417394    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40865157     iterations=     9 aa     0.559723E-01    -1.09457         1.61531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28356016     iterations=    13 aa     0.574815         2.42190       -0.863064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28356016     iterations=    17 aa     0.507327       -0.660041       -0.250211E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92895036     iterations=    17 aa    -0.264648         3.07739        0.304835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28356016     iterations=    10 aa     -1.10779       -0.740411        -3.00467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28356016     iterations=     8 aa     -2.02357         1.17484        0.379993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05997561     iterations=     8 aa     0.402252E-01   -0.126010        0.705543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27158988     iterations=    23 aa      1.89387         1.02053        -1.26271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91175015     iterations=    12 aa     -1.69743       -0.631520E-01   -0.316339    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.40865157     iterations=     7 aa    -0.700787       -0.666993        0.446970E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27158988     iterations=    12 aa      1.39930         1.45933       -0.887928    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66726518     iterations=     9 aa    -0.419815        -2.29764        -1.14996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65616968     iterations=    11 aa    -0.412860         1.37493        0.133134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01826551     iterations=     8 aa     -1.01629         2.21938       -0.799996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65616968     iterations=     6 aa      1.04117         1.23614        -1.46416    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66726518     iterations=     9 aa     0.979773        -1.87789       -0.422791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40865157     iterations=     9 aa     0.264357        -1.13004         1.93177    
guidesymopt> BEST orientation guidesym value     -20.66726518     for aa     0.9797729163        -1.877885764       -0.4227906540     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2144278     RMS=    0.5325374138E-02
guidesymcheck> mean and sd:         0.4586109421        0.3888837414 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0430924658        2.0430924658       -3.6843894034
guidesymcheck> mean and sd:         0.4496887901        0.3607853077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6514771275        1.7513974044       -3.6823397408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39342 E=    -119.582926647218     steps=   96 RMS= 0.62540E-02 Markov E=    -121.214427848399     t=     2390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39343 E=    -120.039516261178     steps=   98 RMS= 0.77278E-02 Markov E=    -121.214427848399     t=     2390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39344 E=    -120.117847135014     steps=  104 RMS= 0.73371E-02 Markov E=    -121.214427848399     t=     2390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39345 E=    -120.998743838738     steps=   57 RMS= 0.67200E-02 Markov E=    -121.214427848399     t=     2390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39346 E=    -121.010894657450     steps=   68 RMS= 0.49138E-02 Markov E=    -121.214427848399     t=     2390.5
guidesymopt> initial guidesym value for identity orientation=    -19.89312613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35685384    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80161403     iterations=     9 aa      2.10210        -1.65186        0.559137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27968446     iterations=    15 aa     -1.30845        -1.64397        0.541731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01909572     iterations=    10 aa     -1.04463       -0.787957        -1.40061    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01909572     iterations=    11 aa    -0.744368         1.87147        0.647973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15361742     iterations=    15 aa     -2.20363        0.645645        -1.23121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80965380     iterations=    11 aa     -1.19604        0.136274       -0.557707    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.35685384     iterations=    10 aa     -2.02637        0.909453        0.255893    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51055766     iterations=    17 aa     0.683987E-01     1.14963        -1.57343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27968446     iterations=     9 aa      1.05483       -0.776662        -1.92684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83508381     iterations=    11 aa     0.300445       -0.492496E-01    0.385417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01909572     iterations=    10 aa     -1.69448         1.40198         1.24558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77799745     iterations=    12 aa     0.800168        0.389824        -1.74124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34442781     iterations=    14 aa    -0.648087         2.20304       -0.490391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27968446     iterations=    11 aa     0.593218        0.974431         1.01570    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51513981     iterations=     7 aa      1.83921        -1.14594        0.501353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60393001     iterations=    10 aa     -1.07625        -1.46651        -1.12292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01909572     iterations=    10 aa     -1.28440       -0.558691        -1.79468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01909572     iterations=    21 aa     0.799481E-01    -1.18892        0.328323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34442781     iterations=    12 aa      1.05065        0.388783         2.16104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51055766     iterations=    12 aa     -1.16293       -0.293658         1.80756    
guidesymopt> BEST orientation guidesym value     -20.51513981     for aa      1.839211722        -1.145942937        0.5013525474     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0108947     RMS=    0.4913794990E-02
guidesymcheck> mean and sd:         0.4983956491        0.5268060724 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        2.8014112315        2.8014112315       -3.5512974949
      51        2.8601606228        2.8601606228       -2.5826038065
guidesymcheck> suggest replacing atom       51 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39347 E=     -121.2461767070 steps=   66 RMS= 0.51078E-02                               t=     2390.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39348 E=     -121.0104376767 steps=   48 RMS= 0.55873E-02                               t=     2390.6
guidesymcheck> mean and sd:         0.4697425038        0.4338859197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.7187500629        3.2951017375       -3.8742420654
guidesymcheck> new minimum improves the energy from     -121.0108947     to     -121.2461767    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39349 E=    -119.437687586319     steps=   68 RMS= 0.67521E-02 Markov E=    -121.246176707041     t=     2390.6
guidesymopt> initial guidesym value for identity orientation=    -19.83987750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48930138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23329792     iterations=    13 aa    -0.953221E-01     1.36066         2.09714    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48930138     iterations=    11 aa     -1.54541         2.17770         1.20218    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48930138     iterations=    13 aa    -0.852921       -0.314437       -0.968980    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48606288     iterations=    11 aa     -1.22469       -0.349235         2.26900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48606288     iterations=    13 aa     -1.21775       -0.987872         2.91726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93895117     iterations=    10 aa     0.944092       -0.955014         1.70437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69583623     iterations=    15 aa     0.190136        -2.85501        0.522362    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96268686     iterations=    24 aa     -3.12452       -0.141631        0.211240    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58802608     iterations=    10 aa     0.825524         1.22712        -2.51964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16928250     iterations=     8 aa    -0.102258        0.987870         1.57399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94078692     iterations=    23 aa    -0.103502        0.278938        0.487915    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58802608     iterations=    13 aa      2.23739        0.267846        0.975791    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58802608     iterations=     8 aa    -0.685082        -2.30319        -1.27141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34511864     iterations=    18 aa     -2.36902        0.111450        0.814076    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92430247     iterations=     8 aa      1.05822       -0.782608        0.435948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48930138     iterations=    11 aa      1.74379         1.46469       -0.182851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93760393     iterations=     7 aa    -0.285826       -0.343534         2.60978    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23329792     iterations=    21 aa      1.02569       -0.858479        -2.01221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75489875     iterations=    10 aa     -1.07662       -0.156362        0.283800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92430247     iterations=     8 aa      1.24150       -0.530791        0.830056    
guidesymopt> BEST orientation guidesym value     -20.58802608     for aa      2.237389960        0.2678458828        0.9757905299     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2461767     RMS=    0.6752055904E-02
guidesymcheck> mean and sd:         0.4546591317        0.3946863379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7303307754        1.7303307754       -3.6004200089
guidesymcheck> mean and sd:         0.4607810665        0.4012652581 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6700914952        1.8381845451       -3.4785289824
      33        1.7978232901        3.5281540655       -3.6004200089
guidesymcheck> suggest replacing atom       33 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39350 E=     -121.0299854025 steps=   65 RMS= 0.57448E-02                               t=     2390.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39351 E=     -120.2956786916 steps=   53 RMS= 0.79904E-02                               t=     2390.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39352 E=    -118.994382690922     steps=   74 RMS= 0.74276E-02 Markov E=    -121.246176707041     t=     2390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39353 E=    -120.480272114167     steps=   94 RMS= 0.56994E-02 Markov E=    -121.246176707041     t=     2390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39354 E=    -120.668910951557     steps=  112 RMS= 0.77691E-02 Markov E=    -121.246176707041     t=     2390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39355 E=    -119.210669967981     steps=   86 RMS= 0.75650E-02 Markov E=    -121.246176707041     t=     2390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39356 E=    -119.228114533772     steps=   98 RMS= 0.59366E-02 Markov E=    -121.246176707041     t=     2391.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39357 E=    -121.170645765154     steps=   69 RMS= 0.61715E-02 Markov E=    -121.246176707041     t=     2391.0
guidesymopt> initial guidesym value for identity orientation=    -19.82419321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21655322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89313190     iterations=    13 aa      1.09045         2.88001       -0.526736    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60563341     iterations=    17 aa    -0.312400        -3.51873         1.22489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46655537     iterations=    12 aa    -0.786607       -0.581940       -0.905514E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97878181     iterations=     7 aa    -0.929496       -0.895465        -1.19951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46655537     iterations=    14 aa      2.22608        0.245509       -0.649535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46655537     iterations=    16 aa     -1.65928         2.18466         1.45894    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60563341     iterations=    12 aa     -1.17629       -0.835241        -3.01347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98116335     iterations=    20 aa     0.780121         2.95190        0.217665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97878181     iterations=     8 aa     -2.23267        0.842650         1.58478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01762366     iterations=    11 aa     0.266701        0.225230        -1.98651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73633499     iterations=    11 aa    -0.211686        0.521260         2.45197    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60563341     iterations=     9 aa      1.05444        0.396841         2.20929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88267244     iterations=     7 aa     0.114502        0.920005       -0.193792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98908497     iterations=     8 aa    -0.503874        -1.42554        -1.68358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01762366     iterations=    17 aa      1.06794        -2.64779        0.105081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56754594     iterations=    10 aa     -1.61485        -1.93479        -1.35679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67955561     iterations=    17 aa     0.637978       -0.137090E-01   -0.414407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56754594     iterations=    11 aa      1.08188        -1.82179       -0.606727E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98908497     iterations=     8 aa      1.80418         1.63852        -1.84594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98908497     iterations=     9 aa      1.17819       -0.622448        0.711042    
guidesymopt> BEST orientation guidesym value     -20.60563341     for aa     -1.176291989       -0.8352413547        -3.013466939     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1706458     RMS=    0.6171533977E-02
guidesymcheck> mean and sd:         0.4588352969        0.3272040224 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8603522105        1.8603522105       -3.7513234816
guidesymcheck> mean and sd:         0.4523541289        0.2991859205 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4368895438        1.7990529292       -3.6529388585
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39358 E=    -119.472099769611     steps=  141 RMS= 0.58769E-02 Markov E=    -121.170645765154     t=     2391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39359 E=    -119.168824971762     steps=  159 RMS= 0.67330E-02 Markov E=    -121.170645765154     t=     2391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39360 E=    -120.081325762210     steps=  135 RMS= 0.77510E-02 Markov E=    -121.170645765154     t=     2391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39361 E=    -119.804321065854     steps=  155 RMS= 0.76278E-02 Markov E=    -121.170645765154     t=     2391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39362 E=    -121.245657330782     steps=   94 RMS= 0.47876E-02 Markov E=    -121.170645765154     t=     2391.5
guidesymopt> initial guidesym value for identity orientation=    -19.75170170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33131971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98343290     iterations=    13 aa    -0.135245       -0.629060E-01     1.54137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14023589     iterations=    11 aa     0.225412         1.23579        0.188472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80394748     iterations=     8 aa     -1.74491        0.740936         1.52023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09307827     iterations=    17 aa      1.43702        0.865233        0.977350    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65669186     iterations=    10 aa     0.598309         1.22665        -2.28819    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33131971     iterations=     6 aa     0.857445E-01    -1.01464         1.91015    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71073235     iterations=    12 aa     -2.38735       -0.535677E-01    0.870679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36431579     iterations=    11 aa      1.15025         1.97322        0.193696    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71073235     iterations=    13 aa     0.580985       -0.705413       -0.126092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36431579     iterations=    18 aa    -0.997861         2.35567         1.05962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34799230     iterations=    12 aa     0.991816       -0.894780        -2.36938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36431579     iterations=    27 aa    -0.872552       -0.260906        -1.06070    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71073235     iterations=    11 aa     -1.60710         1.54444        0.530563E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65669186     iterations=    18 aa      2.25285        0.639774         1.13563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36431579     iterations=     9 aa    -0.996582        0.885404E-01    -1.75879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36431579     iterations=    19 aa    -0.935244       -0.118805        -1.36466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34799230     iterations=    19 aa    -0.167003         1.20998         2.00031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97306896     iterations=    23 aa    -0.720124         1.72134       -0.281446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65669186     iterations=    15 aa     -1.60893        -2.11587        -1.52056    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71073235     iterations=    13 aa     -2.41636       -0.481791         1.02547    
guidesymopt> BEST orientation guidesym value     -20.71073235     for aa     -1.607096139         1.544435299        0.5305628418E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2456573     RMS=    0.4787584019E-02
guidesymcheck> mean and sd:         0.4388875760        0.3118948127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5804555923        1.5804555923       -3.7532462842
guidesymcheck> mean and sd:         0.4861035587        0.4424924220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.7899022889        4.3703578812       -3.7532462842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39363 E=    -120.371454570623     steps=   73 RMS= 0.66899E-02 Markov E=    -121.245657330782     t=     2391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39364 E=    -120.146364092861     steps=  110 RMS= 0.78613E-02 Markov E=    -121.245657330782     t=     2391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39365 E=    -119.860451889691     steps=  119 RMS= 0.75561E-02 Markov E=    -121.245657330782     t=     2391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39366 E=    -119.872180024181     steps=   99 RMS= 0.56008E-02 Markov E=    -121.245657330782     t=     2391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39367 E=    -119.998314079146     steps=   73 RMS= 0.30208E-02 Markov E=    -121.245657330782     t=     2391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39368 E=    -121.287861601304     steps=   76 RMS= 0.68368E-02 Markov E=    -121.245657330782     t=     2391.9
guidesymopt> initial guidesym value for identity orientation=    -19.70128878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33933443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70585945     iterations=     9 aa     -1.91540        -2.12189         1.39860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89682867     iterations=    15 aa     -2.63247         1.91637        0.743976E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70585945     iterations=    11 aa    -0.410782         2.27828       -0.651232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82645987     iterations=    21 aa     -1.71296        0.697436        -1.09480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59210793     iterations=     8 aa     -1.17748       -0.663853         2.20269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99701635     iterations=    16 aa     0.663451       -0.818396        0.787118    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70585945     iterations=    12 aa      1.02364        0.875519E-01     1.59772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59210793     iterations=    13 aa     0.946092        -1.89723       -0.451288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33124398     iterations=    11 aa     0.665055        0.961162        0.875592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59210793     iterations=    16 aa      2.23189        0.775655         1.20459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94079393     iterations=     8 aa      1.25216       -0.497977         1.00966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89682867     iterations=     8 aa    -0.572117E-01    0.130865        -1.80943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14034181     iterations=    10 aa     -2.41391        0.552579        -1.80649    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70585945     iterations=    10 aa     0.634661       -0.653492       -0.360737E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30152477     iterations=    18 aa    -0.759009         1.03813        -2.83755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26702756     iterations=    15 aa      1.15719        -2.06289         1.05952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95902591     iterations=    13 aa    -0.829677        -2.72200       -0.109713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59210793     iterations=    19 aa     -1.16672       -0.741865         2.28989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33933443     iterations=    21 aa    -0.375948        -2.25236        0.920424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19797507     iterations=    10 aa      2.01183        -1.66266        -1.43551    
guidesymopt> BEST orientation guidesym value     -20.70585945     for aa     0.6346610727       -0.6534923219       -0.3607369597E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2878616     RMS=    0.6836841791E-02
guidesymcheck> mean and sd:         0.4724259206        0.4040339704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.4277873125        2.4277873125       -3.7785066295
guidesymcheck> mean and sd:         0.4444891259        0.3266072591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7694231297        4.1972104422       -3.7785066295
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39369 E=    -120.943982112845     steps=   91 RMS= 0.76810E-02 Markov E=    -121.287861601304     t=     2391.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39370 E=    -119.343294458300     steps=   87 RMS= 0.73218E-02 Markov E=    -121.287861601304     t=     2392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39371 E=    -120.242934945029     steps=   63 RMS= 0.71050E-02 Markov E=    -121.287861601304     t=     2392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39372 E=    -121.217262961588     steps=   66 RMS= 0.67057E-02 Markov E=    -121.287861601304     t=     2392.1
guidesymopt> initial guidesym value for identity orientation=    -19.67418343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24615434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30602273     iterations=    23 aa     -2.38298         1.55918        -2.00963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24615434     iterations=    14 aa      2.33474        0.452995       -0.714282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26469784     iterations=    16 aa    -0.543317        0.842675        0.150762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09913470     iterations=    14 aa     0.196304E-01     2.13082        -2.12508    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57274680     iterations=    13 aa     0.255820         2.40860       -0.925034    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30333445     iterations=     8 aa     -2.09023         1.22076        -1.21627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59036966     iterations=    14 aa     -2.07674         1.61704       -0.758926    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57274680     iterations=    10 aa     -1.89794         1.20067        0.227516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24332477     iterations=     9 aa     0.832458        0.596650       -0.926122    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57274680     iterations=    13 aa     0.955090         1.00167         2.84480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92567398     iterations=     8 aa    -0.400633         1.99147        0.681892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09913470     iterations=     7 aa      1.56044       -0.194576       -0.336007E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30333445     iterations=     9 aa    -0.256765        -2.28610        0.985212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30602273     iterations=    23 aa      1.58867        -1.48413         1.43250    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57274680     iterations=    14 aa    -0.320495        -1.05191        -2.00699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81542115     iterations=     7 aa     -2.72889        0.182791       -0.445901    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57274680     iterations=    12 aa    -0.356231         2.30190       -0.679816    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57274680     iterations=    11 aa     -2.34703        0.140759        0.748993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26469784     iterations=    13 aa     0.433955        -2.11481       -0.335505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19552137     iterations=    11 aa     -3.58530       -0.218402        0.623201    
guidesymopt> BEST orientation guidesym value     -20.57274680     for aa     -2.347026821        0.1407592756        0.7489927213     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2172630     RMS=    0.6705703726E-02
guidesymcheck> mean and sd:         0.4566559999        0.3335696364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9047862194        1.9047862194       -3.7702949144
guidesymcheck> mean and sd:         0.4859577321        0.3901274893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2097377160        4.1145239354       -3.7702949144
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39373 E=    -119.868023723639     steps=  101 RMS= 0.79879E-02 Markov E=    -121.217262961588     t=     2392.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39374 E=    -119.772782756926     steps=  105 RMS= 0.79357E-02 Markov E=    -121.217262961588     t=     2392.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39375 E=    -120.319221173344     steps=  131 RMS= 0.52425E-02 Markov E=    -121.217262961588     t=     2392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39376 E=    -120.495687589585     steps=   84 RMS= 0.78409E-02 Markov E=    -121.217262961588     t=     2392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39377 E=    -120.054066450140     steps=   92 RMS= 0.53870E-02 Markov E=    -121.217262961588     t=     2392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39378 E=    -118.954063588473     steps=   81 RMS= 0.70878E-02 Markov E=    -121.217262961588     t=     2392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39379 E=    -120.238112617914     steps=   66 RMS= 0.68389E-02 Markov E=    -121.217262961588     t=     2392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39380 E=    -120.334818545361     steps=   57 RMS= 0.59975E-02 Markov E=    -121.217262961588     t=     2392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39381 E=    -120.708279669920     steps=  148 RMS= 0.62116E-02 Markov E=    -121.217262961588     t=     2392.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39382 E=    -120.264884736784     steps=   69 RMS= 0.69340E-02 Markov E=    -121.217262961588     t=     2392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39383 E=    -120.981584281841     steps=   56 RMS= 0.61192E-02 Markov E=    -121.217262961588     t=     2392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39384 E=    -120.381531240435     steps=   86 RMS= 0.76779E-02 Markov E=    -121.217262961588     t=     2392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39385 E=    -120.605916583700     steps=   62 RMS= 0.62258E-02 Markov E=    -121.217262961588     t=     2392.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39386 E=    -119.232879349162     steps=  112 RMS= 0.69734E-02 Markov E=    -121.217262961588     t=     2392.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39387 E=    -121.168493304776     steps=   63 RMS= 0.72432E-02 Markov E=    -121.217262961588     t=     2392.9
guidesymopt> initial guidesym value for identity orientation=    -19.65339588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36123909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53953453     iterations=    22 aa     0.227359        -2.21129       -0.888066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94819626     iterations=    35 aa    -0.819840        -2.76320       -0.104710    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53953453     iterations=    17 aa     0.711792         1.24354        -2.41929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33978840     iterations=    12 aa     0.507872         1.00181        -1.68881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21521337     iterations=    11 aa    -0.673929        0.322541        -2.09002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09423272     iterations=    12 aa      1.79967        0.211356        -1.83380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33978840     iterations=    14 aa    -0.380054        0.902802       -0.112646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21521337     iterations=     8 aa      2.23309        -1.78194       -0.873348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18486836     iterations=    13 aa     -1.34637         1.07358         2.29186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36123909     iterations=    19 aa     -1.03084        0.843017        -2.83672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31810441     iterations=    12 aa      1.41118         1.81632        0.282399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36123909     iterations=    10 aa     0.469545         2.26803        0.507559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33978840     iterations=    17 aa      2.30430       -0.481444        0.986282    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53953453     iterations=    20 aa     -1.15914       -0.100591         1.43188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36123909     iterations=    14 aa    -0.541800E-01     2.37683        0.729702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94819626     iterations=    14 aa    -0.239789        0.193015         1.80385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27808790     iterations=    12 aa    -0.872075        -1.69108       -0.209174    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65354506     iterations=     9 aa      1.03729        0.275850         1.89602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36123909     iterations=     8 aa      1.87264         1.30120       -0.289337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33978840     iterations=     8 aa    -0.522199        0.829928        0.187175    
guidesymopt> BEST orientation guidesym value     -20.65354506     for aa      1.037294425        0.2758498266         1.896022369     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1684933     RMS=    0.7243241939E-02
guidesymcheck> mean and sd:         0.4870917119        0.3923039036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0727593678        2.0727593678       -3.7485619747
guidesymcheck> mean and sd:         0.4536421220        0.3405548870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0125986716        4.0853580394       -3.7485619747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39388 E=    -120.788891649158     steps=  103 RMS= 0.67529E-02 Markov E=    -121.168493304776     t=     2393.0
guidesymopt> initial guidesym value for identity orientation=    -20.17033866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23863960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55638252     iterations=     9 aa     0.388314       -0.909136        -1.43537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97737435     iterations=    13 aa     0.525968         1.50585       -0.822204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44139285     iterations=     9 aa     0.575721        0.956989       -0.204277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97675465     iterations=    10 aa    -0.516996        -1.30832       -0.722371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26145250     iterations=    11 aa     -3.05484       -0.660822       -0.379041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44139285     iterations=     9 aa     0.701005        0.879748       -0.438602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17045841     iterations=     7 aa     -1.17496         1.46120        -1.54133    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93331616     iterations=    10 aa     -1.17698       -0.496499         1.95457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48365245     iterations=    22 aa     -1.04131        -1.86635        0.524442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48365245     iterations=    11 aa    -0.513564         1.29333         2.33396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55638252     iterations=     8 aa     0.888427        0.521895         1.70584    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01787504     iterations=    13 aa     -1.81548         1.30906        0.209877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23863960     iterations=    12 aa      2.10575        -2.18288       -0.277507E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13448323     iterations=    11 aa    -0.607279E-01    -1.42893        -1.25515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26145250     iterations=    13 aa    -0.368545       -0.938474E-01     3.13458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08729035     iterations=     7 aa     -2.31528         1.55916       -0.202636    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01787504     iterations=     9 aa      1.07022        0.413363         2.16887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93331616     iterations=    11 aa     -1.16304       -0.139338         1.47006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48365245     iterations=    21 aa    -0.494632        -2.15901        0.846473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93331616     iterations=     8 aa    -0.535647        0.931506       -0.630616    
guidesymopt> BEST orientation guidesym value     -21.01787504     for aa     -1.815477662         1.309055611        0.2098766944     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7888916     RMS=    0.6752867018E-02
guidesymcheck> mean and sd:         0.4145791599        0.3284439475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6449468942        1.6449468942       -3.6102155927
guidesymcheck> mean and sd:         0.4377320600        0.4741676454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3629322027        5.0078790969       -3.6102155927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39389 E=    -120.422382767584     steps=   84 RMS= 0.61678E-02 Markov E=    -120.788891649158     t=     2393.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39390 E=    -119.653634886596     steps=   72 RMS= 0.66491E-02 Markov E=    -120.788891649158     t=     2393.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39391 E=    -120.523531358973     steps=  139 RMS= 0.69966E-02 Markov E=    -120.788891649158     t=     2393.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39392 E=    -120.625627119967     steps=  113 RMS= 0.77814E-02 Markov E=    -120.788891649158     t=     2393.2
guidesymopt> initial guidesym value for identity orientation=    -19.83708063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65142511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99469334     iterations=    13 aa     -1.72437       -0.574737        -1.72408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08706018     iterations=     8 aa     0.186559         2.41522        -1.94982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85149910     iterations=     8 aa     0.104459       -0.671411        0.784458    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65142511     iterations=    18 aa     0.837801        0.431020       -0.880832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96967221     iterations=     9 aa      1.04329        0.563218         2.31552    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96967221     iterations=    21 aa    -0.590379        -3.32462         1.36397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74798644     iterations=    26 aa      2.15910        0.466760E-01    0.923302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08706018     iterations=     8 aa     0.850363        -1.25545        -1.44293    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96967221     iterations=    14 aa     0.804991         2.39181        -1.11126    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96967221     iterations=     9 aa     0.721456       -0.556982        0.217201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74798644     iterations=    21 aa      2.09718       -0.254944        0.757374    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96967221     iterations=    16 aa     -2.15570        0.732504        0.480839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65142511     iterations=    20 aa    -0.354759        -2.25303        0.499798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02947345     iterations=    11 aa    -0.326064E-02    0.125080        -1.32426    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96967221     iterations=    24 aa      1.00693        0.247041E-01     1.47604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75238260     iterations=     8 aa      1.33111       -0.411250         1.72863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65142511     iterations=    11 aa     0.651516        0.640312       -0.321670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74798644     iterations=    20 aa     -1.08934        0.357161        0.741012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65142511     iterations=    16 aa    -0.417247        0.991521         1.87485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88365091     iterations=     7 aa      1.14027        -1.08960       -0.792773    
guidesymopt> BEST orientation guidesym value     -20.96967221     for aa     -2.155697484        0.7325044619        0.4808389480     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6256271     RMS=    0.7781352043E-02
guidesymcheck> mean and sd:         0.3719649165        0.2940644216 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3671232169        0.2969487390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4994718884        1.7449657107       -3.5715427771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39393 E=    -120.052703306665     steps=  109 RMS= 0.71406E-02 Markov E=    -120.625627119967     t=     2393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39394 E=    -120.332514603406     steps=   80 RMS= 0.49973E-02 Markov E=    -120.625627119967     t=     2393.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39395 E=    -119.734890335630     steps=  186 RMS= 0.74620E-02 Markov E=    -120.625627119967     t=     2393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39396 E=    -119.087017905380     steps=   77 RMS= 0.65869E-02 Markov E=    -120.625627119967     t=     2393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39397 E=    -119.744937575855     steps=   88 RMS= 0.66477E-02 Markov E=    -120.625627119967     t=     2393.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39398 E=    -120.118870772947     steps=  106 RMS= 0.75671E-02 Markov E=    -120.625627119967     t=     2393.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39399 E=    -120.382672751922     steps=  130 RMS= 0.55149E-02 Markov E=    -120.625627119967     t=     2393.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39400 E=    -120.058640272652     steps=   64 RMS= 0.62684E-02 Markov E=    -120.625627119967     t=     2393.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39401 E=    -120.631472093980     steps=   58 RMS= 0.53405E-02 Markov E=    -120.625627119967     t=     2393.8
guidesymopt> initial guidesym value for identity orientation=    -19.88302620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70038068    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79859109     iterations=    17 aa      1.90762         1.76253         1.59945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07024289     iterations=    12 aa    -0.106990        0.447523E-01    0.827450    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98979468     iterations=    11 aa    -0.265937        -1.05532        -1.92309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05304273     iterations=     8 aa      1.78339        0.880164        -1.30512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05304273     iterations=     9 aa      1.04190        -1.13827         1.50336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07024289     iterations=    14 aa    -0.867999        -2.95671       -0.150417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70038068     iterations=     7 aa    -0.471409         1.00481         1.97290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79859109     iterations=     7 aa     0.156207        -2.16559       -0.925496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61180482     iterations=    11 aa     0.329683        -1.10893         2.15274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05304273     iterations=     9 aa     0.264496        -1.36618        0.609431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70038068     iterations=    17 aa     0.618606        0.682489       -0.182608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99172374     iterations=    12 aa      1.10384        -1.24928        -2.29944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70038068     iterations=     7 aa    -0.350370         1.01180         1.78499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14902460     iterations=     8 aa     -1.53692         1.05329        -1.16863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79859109     iterations=     9 aa    -0.829202        -2.23360        -1.36641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70038068     iterations=    22 aa     -1.89298        -1.21813       -0.393805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80455193     iterations=    12 aa     0.988707        -1.70421        -1.17799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05304273     iterations=     8 aa    -0.998290        -1.03397       -0.991161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79859109     iterations=    11 aa     0.572203         1.29676        -2.17477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79859109     iterations=     8 aa    -0.489847        -2.24796        -1.23185    
guidesymopt> BEST orientation guidesym value     -20.98979468     for aa    -0.2659369098        -1.055322742        -1.923085366     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6314721     RMS=    0.5340481084E-02
guidesymcheck> mean and sd:         0.3651791890        0.2926115420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4020831120        1.4020831120       -3.5720561228
guidesymcheck> mean and sd:         0.3680295267        0.2912633756 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39402 E=    -119.152666443526     steps=   79 RMS= 0.78201E-02 Markov E=    -120.631472093980     t=     2393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39403 E=    -119.476269646907     steps=   83 RMS= 0.69710E-02 Markov E=    -120.631472093980     t=     2393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39404 E=    -120.631518258312     steps=   71 RMS= 0.61668E-02 Markov E=    -120.631472093980     t=     2393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39405 E=    -120.045525938111     steps=   63 RMS= 0.78519E-02 Markov E=    -120.631518258312     t=     2394.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39406 E=    -119.665487243290     steps=   72 RMS= 0.54782E-02 Markov E=    -120.631518258312     t=     2394.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39407 E=    -119.580760015988     steps=  164 RMS= 0.77015E-02 Markov E=    -120.631518258312     t=     2394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39408 E=    -119.674911433371     steps=   92 RMS= 0.64507E-02 Markov E=    -120.631518258312     t=     2394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39409 E=    -119.116051700664     steps=  147 RMS= 0.75028E-02 Markov E=    -120.631518258312     t=     2394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39410 E=    -118.880518203898     steps=   84 RMS= 0.73506E-02 Markov E=    -120.631518258312     t=     2394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39411 E=    -119.991692042022     steps=  112 RMS= 0.54524E-02 Markov E=    -120.631518258312     t=     2394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39412 E=    -120.192619151860     steps=   84 RMS= 0.69783E-02 Markov E=    -120.631518258312     t=     2394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39413 E=    -120.147589672511     steps=  117 RMS= 0.70573E-02 Markov E=    -120.631518258312     t=     2394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39414 E=    -119.404767604106     steps=  103 RMS= 0.77552E-02 Markov E=    -120.631518258312     t=     2394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39415 E=    -119.167975697945     steps=  109 RMS= 0.44831E-02 Markov E=    -120.631518258312     t=     2394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39416 E=    -119.369737881689     steps=   86 RMS= 0.67777E-02 Markov E=    -120.631518258312     t=     2394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39417 E=    -119.400003674227     steps=  130 RMS= 0.62141E-02 Markov E=    -120.631518258312     t=     2394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39418 E=    -120.874883874480     steps=  122 RMS= 0.63633E-02 Markov E=    -120.631518258312     t=     2394.8
guidesymopt> initial guidesym value for identity orientation=    -19.65835372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35192215    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35192215     iterations=     8 aa    -0.660032         2.46984         1.10010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95390442     iterations=     8 aa      1.33804       -0.906513         1.76702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96117761     iterations=     8 aa     -2.01716         1.90050        -1.04394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81563224     iterations=     8 aa     0.900864E-01    -1.39256       -0.133621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93279074     iterations=     7 aa      1.71494         1.18175        0.390309    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.35192215     iterations=    20 aa      1.85061        -2.12853        -1.33471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92476999     iterations=    15 aa    -0.153149E-01    0.207760        -1.89368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24184160     iterations=    15 aa    -0.754264        0.873537         2.27410    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52552832     iterations=    19 aa      1.96893         1.80997         1.62485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95390442     iterations=    20 aa    -0.136553        -1.35211        0.111729E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64415815     iterations=     6 aa     -1.21735        0.885239       -0.469623E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24184160     iterations=    15 aa     -1.51262        -1.67312       -0.221253    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52552832     iterations=    12 aa    -0.755219        0.788697        0.154036E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65587256     iterations=     7 aa    -0.622837        -1.03183        -2.44108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52552832     iterations=    13 aa     -1.36918        -2.08695        -1.47484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35192215     iterations=    11 aa      2.37853       -0.128332       -0.764262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52552832     iterations=    10 aa     -1.25787       -0.253500         1.79347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24184160     iterations=    11 aa    -0.354593        0.952153         1.63846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15769176     iterations=    19 aa    -0.949425       -0.598198       -0.288376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24184160     iterations=     7 aa     0.356343E-01    0.929665        0.913486    
guidesymopt> BEST orientation guidesym value     -20.65587256     for aa    -0.6228365997        -1.031832638        -2.441080108     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8748839     RMS=    0.6363291081E-02
guidesymcheck> mean and sd:         0.3933233358        0.2687745583 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4250795574        0.3107283700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39419 E=    -120.131335727554     steps=   84 RMS= 0.55218E-02 Markov E=    -120.874883874480     t=     2394.9
guidesymopt> initial guidesym value for identity orientation=    -19.89061627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56223269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18683086     iterations=     7 aa     0.699042         1.73837       -0.266469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93315894     iterations=     6 aa    -0.395305         1.74999         2.49336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21195431     iterations=     8 aa    -0.525689        -2.30425        0.852900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82505232     iterations=     7 aa    -0.337254        -1.20154        0.404051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18683086     iterations=     9 aa     -1.84687         1.21679         1.51545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21064222     iterations=    14 aa    -0.325138         1.64145        0.624950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41600014     iterations=    10 aa     0.456240        -1.13144         2.25922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21737037     iterations=    15 aa      1.14600        -2.42986         1.06834    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18683086     iterations=     7 aa     -1.42833         1.51439         1.25210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89965621     iterations=    12 aa     -2.28957        0.639101E-01     1.92855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08028050     iterations=     8 aa     -2.67874        -1.43999        0.571230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79996093     iterations=     8 aa     -1.23039       -0.926665        0.373602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93315894     iterations=    11 aa    -0.212088        -2.25360         1.52348    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56223269     iterations=    13 aa    -0.946894        0.412192         1.00118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21195431     iterations=    12 aa     -1.72899         2.06184        -1.32813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00372212     iterations=    14 aa     -1.30623         2.75647        0.979274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21195431     iterations=     9 aa     0.766131        -1.12272        -2.71474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21064222     iterations=    20 aa     0.233144        -1.51631        0.587741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20804998     iterations=    10 aa      1.07072       -0.304216        -1.97861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18683086     iterations=     9 aa      1.51029         1.27195       -0.922636    
guidesymopt> BEST orientation guidesym value     -20.56223269     for aa    -0.9614870608        0.3895771640         1.047644032     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1313357     RMS=    0.5521808758E-02
guidesymcheck> mean and sd:         0.4748478632        0.3992433538 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.1926526070        2.1926526070       -3.5857248645
guidesymcheck> mean and sd:         0.4619314453        0.3566484819 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6198179979        3.2396359958       -3.4973060561
      28        1.6203900014        3.0454843646       -3.7658401968
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39420 E=     -120.1408613414 steps=   47 RMS= 0.41163E-02                               t=     2394.9
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39421 E=     -119.5930402857 steps=  106 RMS= 0.77084E-02                               t=     2395.0
guidesymcheck> new minimum improves the energy from     -120.1313357     to     -120.1408613    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39422 E=    -119.246530461917     steps=  116 RMS= 0.71211E-02 Markov E=    -120.140861341402     t=     2395.1
guidesymopt> initial guidesym value for identity orientation=    -19.87069456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43284611    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69714612     iterations=     8 aa     -2.62641       -0.196988        0.132624E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26433257     iterations=     7 aa      1.12897         1.27658       -0.779205    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59725861     iterations=     8 aa      2.23708       -0.481288        0.840704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78165362     iterations=     9 aa     -1.62112        -2.41375        0.195563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43284611     iterations=    11 aa     0.545485         2.21061        0.682245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98245571     iterations=    10 aa      1.33291       -0.918207        -1.02073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43284611     iterations=    10 aa    -0.485712       -0.838992        0.621652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78165362     iterations=    10 aa     -2.47576         1.67535       -0.342851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18521284     iterations=    22 aa     -2.24924        0.895564       -0.971607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43284611     iterations=    11 aa     0.549047        -1.13699         2.36641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92383861     iterations=     9 aa     -2.37866         1.50265        0.917371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05709398     iterations=    10 aa     0.795444        -2.81124        0.164361    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59725861     iterations=    28 aa     0.897574        0.975851        -2.40983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18521284     iterations=    12 aa     0.333804        0.933279         1.23372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43284611     iterations=    19 aa     0.818480         2.08871        0.542858    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67665747     iterations=    14 aa     -1.89451        -2.23862         1.36881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80773267     iterations=     9 aa      2.86996         1.35284        0.723506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80260885     iterations=    13 aa      1.50637        0.608804       -0.421378E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87262679     iterations=     6 aa     0.652883         1.78495        -1.36501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08343793     iterations=    11 aa     -2.22901         1.65571        0.180351    
guidesymopt> BEST orientation guidesym value     -20.67665747     for aa     -1.894514967        -2.238618763         1.368810888     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1408613     RMS=    0.7121103169E-02
guidesymcheck> mean and sd:         0.4504145367        0.3696270563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7799334604        1.7799334604       -3.0726417622
guidesymcheck> mean and sd:         0.4162904397        0.3114398008 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3685297825        1.8143231953       -3.7325197481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39423 E=    -120.103864492346     steps=   78 RMS= 0.78846E-02 Markov E=    -120.140861341402     t=     2395.1
guidesymopt> initial guidesym value for identity orientation=    -19.71029566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40174207    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49485104     iterations=    13 aa     -2.25204        -1.50264         1.23718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90393232     iterations=     8 aa    -0.259054        0.191197         2.39080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04847119     iterations=     9 aa    -0.995013         1.88045        0.890889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94994360     iterations=    19 aa     0.659466        -1.42680        -2.56158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70235811     iterations=     6 aa    -0.299502         1.51613        -1.75450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16036699     iterations=    13 aa     -1.02723        -1.82405        0.214929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40174207     iterations=     9 aa    -0.235775       -0.906867         1.11648    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51472377     iterations=    18 aa     -1.59579        -1.98096        -1.31916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38345097     iterations=     8 aa      1.81900       -0.881016        0.463586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38345097     iterations=     7 aa      2.19472        0.418490         1.22007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58158853     iterations=    11 aa    -0.659338         1.58445       -0.562172E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94225298     iterations=     9 aa    -0.363572        -1.91013         2.01750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40174207     iterations=    15 aa     -1.08977         2.40103         1.19676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38345097     iterations=    16 aa      2.14938        0.576061E-02     1.01465    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89313022     iterations=    10 aa    -0.343978        -1.21588       -0.666253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49485104     iterations=    14 aa     0.987134        0.712572         2.57979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84339906     iterations=    12 aa     0.768391       -0.532401E-02    -1.13131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38345097     iterations=    20 aa     0.466733         1.30879        -1.91019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94225298     iterations=    13 aa      1.18823         1.32585         1.19089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66369705     iterations=    12 aa     -2.72413        0.936158       -0.591500    
guidesymopt> BEST orientation guidesym value     -20.51472377     for aa     -1.595788802        -1.980958248        -1.319160464     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1038645     RMS=    0.7884567870E-02
guidesymcheck> mean and sd:         0.4629354254        0.3853783006 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.7714276375        1.7714276375       -2.7553599136
      15        1.7781970997        1.7781970997       -3.3768708117
guidesymcheck> suggest replacing atom       15 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39424 E=     -118.8779307605 steps=  156 RMS= 0.67468E-02                               t=     2395.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39425 E=     -119.4333505694 steps=   63 RMS= 0.78951E-02                               t=     2395.3
guidesymcheck> mean and sd:         0.4888098337        0.4354401116 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1957094013        2.3269661715       -3.5871163643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39426 E=    -118.981115381359     steps=   79 RMS= 0.74306E-02 Markov E=    -120.103864492346     t=     2395.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39427 E=    -119.820592828585     steps=   85 RMS= 0.77444E-02 Markov E=    -120.103864492346     t=     2395.4
guidesymopt> initial guidesym value for identity orientation=    -20.20403668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71908054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28947408     iterations=    12 aa    -0.874396        0.990958         2.43005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48348954     iterations=     8 aa     0.272565       -0.863832       -0.888913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61361813     iterations=     9 aa    -0.774372       -0.457640       -0.287021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28947408     iterations=    14 aa      1.07746        -2.19637         1.15355    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71908054     iterations=    16 aa     -1.21137        -1.06843         2.93387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48348954     iterations=     7 aa      1.01331        0.313863         2.01354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61361813     iterations=    17 aa     0.218140        -1.06347         1.99759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48348954     iterations=    12 aa      1.01225        0.519624         2.32234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15555247     iterations=    10 aa      1.58668        0.988489        -1.22360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18185760     iterations=    18 aa      1.17942       -0.888259         2.01443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85934254     iterations=    12 aa     -2.10451         1.48323       -0.365361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28602086     iterations=    11 aa    -0.709872         1.10878         2.24127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61361813     iterations=     8 aa      1.85994         1.26138       -0.990460E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84490778     iterations=     7 aa     -1.22259        0.528971        -1.24917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28602086     iterations=     9 aa    -0.953781         1.05302         2.51444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48348954     iterations=    11 aa     -1.99004        -2.05714         1.33630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15555247     iterations=    14 aa     -1.64658       -0.494854        -1.75599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92343273     iterations=    10 aa     0.783487        0.757082        -1.17867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79913376     iterations=     9 aa     -1.49774        -1.51450        -1.65181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79913376     iterations=     6 aa     0.536731         1.41803        -1.31309    
guidesymopt> BEST orientation guidesym value     -20.71908054     for aa     -1.211370068        -1.068432416         2.933872170     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8205928     RMS=    0.7744417029E-02
guidesymcheck> mean and sd:         0.4704170821        0.4349881790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0517853816        2.0517853816       -3.1841782537
guidesymcheck> mean and sd:         0.4449742523        0.4206764463 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.7185439368        3.1726935915       -2.6980983927
      15        2.3297079668        4.3814933484       -3.1841782537
guidesymcheck> suggest replacing atom       15 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39428 E=     -119.3395842701 steps=  104 RMS= 0.75516E-02                               t=     2395.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39429 E=     -119.3996907788 steps=  117 RMS= 0.78678E-02                               t=     2395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39430 E=    -117.907803701262     steps=   80 RMS= 0.59503E-02 Markov E=    -119.820592828585     t=     2395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39431 E=    -118.791969787862     steps=  100 RMS= 0.69382E-02 Markov E=    -119.820592828585     t=     2395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39432 E=    -119.821227527293     steps=   79 RMS= 0.68850E-02 Markov E=    -119.820592828585     t=     2395.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39433 E=    -119.231134896220     steps=  120 RMS= 0.70661E-02 Markov E=    -119.821227527293     t=     2395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39434 E=    -119.118619897844     steps=  109 RMS= 0.60145E-02 Markov E=    -119.821227527293     t=     2395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39435 E=    -119.682125886129     steps=  112 RMS= 0.67855E-02 Markov E=    -119.821227527293     t=     2395.9
guidesymopt> initial guidesym value for identity orientation=    -20.01622969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08053028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36143915     iterations=     8 aa    -0.364540        -1.21848        -2.21441    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37668635     iterations=    17 aa      1.67746         1.41663       -0.351563E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92742813     iterations=    14 aa     0.958123         1.56756        0.142989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37024048     iterations=     7 aa    -0.134143        -2.20496        0.744472    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41805831     iterations=    13 aa     0.164555         2.55885       -0.750679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11386371     iterations=    17 aa     0.705776        -1.16291         1.31909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20288573     iterations=    17 aa    -0.917718        -1.52916         1.63264    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11386371     iterations=    11 aa     0.697610        -1.16556         1.30881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74308618     iterations=     8 aa      2.84537       -0.142805         1.60547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08053028     iterations=    11 aa      1.43238        -2.84964       -0.204352E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85873154     iterations=     9 aa      2.63120        0.529349        -1.09437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20288573     iterations=    19 aa      1.59187       -0.330305       -0.269721    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86032306     iterations=    19 aa     -1.30656       -0.415354         2.04329    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86032306     iterations=    16 aa     0.520170         1.23677        -1.94650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19980155     iterations=    10 aa    -0.341508        0.411492        -2.42592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41805831     iterations=    11 aa     -2.53548       -0.739111        0.882738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32718236     iterations=     9 aa     -2.07301        0.908927        0.655718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02784693     iterations=    14 aa      1.04105        -1.36906        0.352923    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86032306     iterations=    21 aa      2.21242        0.209091E-02     1.03536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37668635     iterations=     9 aa     0.366416        -1.11643         2.10026    
guidesymopt> BEST orientation guidesym value     -20.86032306     for aa     0.5201701596         1.236772669        -1.946501275     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6821259     RMS=    0.6785461059E-02
guidesymcheck> mean and sd:         0.4492549523        0.4055335625 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6756093715        1.6756093715       -3.1591644896
      15        1.7369512704        1.7369512704       -3.6054135052
guidesymcheck> suggest replacing atom       15 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39436 E=     -120.7950550137 steps=  203 RMS= 0.76698E-02                               t=     2396.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39437 E=     -120.0364481792 steps=  136 RMS= 0.74860E-02                               t=     2396.1
guidesymcheck> mean and sd:         0.4507510628        0.4348863742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0956935450        3.3376042538       -2.7373645795
guidesymcheck> new minimum improves the energy from     -119.6821259     to     -120.7950550    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39438 E=    -120.800227638294     steps=   80 RMS= 0.59127E-02 Markov E=    -120.795055013697     t=     2396.1
guidesymopt> initial guidesym value for identity orientation=    -20.18447124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28262341    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49999794     iterations=    10 aa    -0.906151       -0.166122       -0.831651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42419696     iterations=     9 aa     -1.86093         1.05314        0.224906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14194613     iterations=    14 aa    -0.301806        -2.02096         2.17019    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60551035     iterations=     7 aa     0.248683        -2.07029       -0.735992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90326089     iterations=    10 aa     0.639421        0.671969         1.69202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15411839     iterations=    12 aa     -2.38088        0.440112        -1.48105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28262341     iterations=    10 aa     -1.95733        -2.43512       -0.211012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14194613     iterations=    16 aa     -1.29486       -0.942335         1.05879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14974825     iterations=    12 aa    -0.557773         2.37787       -0.390897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28262341     iterations=    10 aa     0.673690         3.13423        0.186129    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60551035     iterations=    21 aa      2.23020        0.336919         1.22413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42419696     iterations=    10 aa     0.343780        -1.00017       -0.971342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14974825     iterations=    10 aa     0.821740       -0.701144E-01     1.57294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49999794     iterations=    10 aa    -0.979559        0.267326        -1.65482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38378593     iterations=    10 aa     0.532741E-01     1.04591         1.29992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42419696     iterations=    17 aa     -2.13097        0.478405        0.564183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42419696     iterations=    10 aa     0.823515       -0.589506        0.154803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05253850     iterations=    12 aa      1.22154        0.534226E-01   -0.250976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49999794     iterations=    15 aa     0.333859        -1.09906         2.26864    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60551035     iterations=    22 aa      1.12092         3.00453         1.78881    
guidesymopt> BEST orientation guidesym value     -20.60551035     for aa      2.230197785        0.3369186099         1.224130708     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8002276     RMS=    0.5912712830E-02
guidesymcheck> mean and sd:         0.5263418005        0.5157702491 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.0964962435        2.0964962435       -3.5827018088
      46        3.1901346885        3.1901346885       -3.1509370394
guidesymcheck> suggest replacing atom       46 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39439 E=     -120.2752254532 steps=   65 RMS= 0.69140E-02                               t=     2396.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39440 E=     -120.0077001564 steps=   91 RMS= 0.74676E-02                               t=     2396.3
guidesymcheck> mean and sd:         0.5079741710        0.4392319802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8655171731        5.0556518616       -2.7678297602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39441 E=    -119.864452264473     steps=   95 RMS= 0.69720E-02 Markov E=    -120.800227638294     t=     2396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39442 E=    -119.251472465191     steps=  116 RMS= 0.78785E-02 Markov E=    -120.800227638294     t=     2396.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39443 E=    -120.661331643299     steps=  150 RMS= 0.56805E-02 Markov E=    -120.800227638294     t=     2396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39444 E=    -120.389932071430     steps=   68 RMS= 0.58754E-02 Markov E=    -120.800227638294     t=     2396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39445 E=    -121.106434662730     steps=   74 RMS= 0.73412E-02 Markov E=    -120.800227638294     t=     2396.6
guidesymopt> initial guidesym value for identity orientation=    -19.96688230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41620289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41425102     iterations=    13 aa     -1.31213       -0.147520         1.70218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41620289     iterations=    20 aa     0.991145         2.06714        0.541396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12070232     iterations=    10 aa     0.186306E-01   -0.513471        -1.80824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11834025     iterations=    16 aa     0.674608        -1.38118        -2.84864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77738966     iterations=    13 aa    -0.345370         1.50108         1.00442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77151041     iterations=    10 aa    -0.573889        0.156896         2.02623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77671500     iterations=     7 aa     0.817673         1.13387       -0.856832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21836206     iterations=    16 aa     0.242318E-01     1.05917         1.37582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80969116     iterations=    12 aa    -0.955084         1.63433        -1.02903    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41620289     iterations=    10 aa    -0.163248       -0.988219         1.46009    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41620289     iterations=    17 aa    -0.253989       -0.944550         1.27913    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41630998     iterations=    10 aa     0.523382       -0.893378       -0.620330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11834025     iterations=    11 aa     -2.14371        0.989849        -1.02820    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41620289     iterations=    12 aa     0.703175         2.22061        0.683560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79489982     iterations=    18 aa      1.84507        0.583500        -1.73084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00887983     iterations=    11 aa      1.02965       -0.319860         1.52741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68443040     iterations=     7 aa      2.93464       -0.439039       -0.838782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92616940     iterations=    17 aa      1.01359        0.747402        0.822862    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.41620289     iterations=     8 aa     -1.22991         2.41973         1.30782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77151041     iterations=     9 aa      2.93115        0.861948        0.772584    
guidesymopt> BEST orientation guidesym value     -20.41630998     for aa     0.5233824034       -0.8933782729       -0.6203295196     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1064347     RMS=    0.7341176474E-02
guidesymcheck> mean and sd:         0.5199722496        0.3609319921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5253538590        0.3956087120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.0705338558        2.1460143485       -3.0330927255
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39446 E=    -120.454721887660     steps=  163 RMS= 0.63340E-02 Markov E=    -121.106434662730     t=     2396.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39447 E=    -119.986910461128     steps=   72 RMS= 0.49231E-02 Markov E=    -121.106434662730     t=     2396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39448 E=    -119.785327773863     steps=  141 RMS= 0.62226E-02 Markov E=    -121.106434662730     t=     2396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39449 E=    -118.913183543704     steps=  146 RMS= 0.67438E-02 Markov E=    -121.106434662730     t=     2396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39450 E=    -120.566465739058     steps=   79 RMS= 0.51249E-02 Markov E=    -121.106434662730     t=     2396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39451 E=    -118.583011592269     steps=   74 RMS= 0.70218E-02 Markov E=    -121.106434662730     t=     2397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39452 E=    -119.698158210685     steps=   87 RMS= 0.66203E-02 Markov E=    -121.106434662730     t=     2397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39453 E=    -120.055759275605     steps=   72 RMS= 0.78399E-02 Markov E=    -121.106434662730     t=     2397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39454 E=    -119.546535508697     steps=   83 RMS= 0.56536E-02 Markov E=    -121.106434662730     t=     2397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39455 E=    -120.299367665482     steps=   81 RMS= 0.76547E-02 Markov E=    -121.106434662730     t=     2397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39456 E=    -119.234658526162     steps=  124 RMS= 0.73832E-02 Markov E=    -121.106434662730     t=     2397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39457 E=    -119.279414881417     steps=  129 RMS= 0.67982E-02 Markov E=    -121.106434662730     t=     2397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39458 E=    -118.613119624502     steps=   97 RMS= 0.70129E-02 Markov E=    -121.106434662730     t=     2397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39459 E=    -120.826390308454     steps=   96 RMS= 0.66082E-02 Markov E=    -121.106434662730     t=     2397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39460 E=    -120.982680685353     steps=   76 RMS= 0.75502E-02 Markov E=    -121.106434662730     t=     2397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39461 E=    -120.087947016058     steps=  162 RMS= 0.72816E-02 Markov E=    -121.106434662730     t=     2397.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39462 E=    -120.829584314999     steps=   77 RMS= 0.69965E-02 Markov E=    -121.106434662730     t=     2397.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39463 E=    -118.817374977082     steps=  100 RMS= 0.67141E-02 Markov E=    -121.106434662730     t=     2397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39464 E=    -120.350598936786     steps=  133 RMS= 0.73890E-02 Markov E=    -121.106434662730     t=     2397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39465 E=    -121.242008454680     steps=   70 RMS= 0.74231E-02 Markov E=    -121.106434662730     t=     2397.8
guidesymopt> initial guidesym value for identity orientation=    -20.11744959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44266697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43941724     iterations=    15 aa      2.61236        -1.22728        -1.65593    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54385763     iterations=    24 aa      1.36996        -1.59308       -0.118747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03344712     iterations=     9 aa     -1.61490       -0.828122        -1.24690    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44266697     iterations=    13 aa    -0.782699       -0.446334       -0.280084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16998965     iterations=     8 aa      1.59168         1.91750        -1.19453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98015576     iterations=    11 aa      1.06290        -1.13477        -1.73541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44266697     iterations=    11 aa      2.11505        -1.59217        -1.23338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19320527     iterations=    15 aa     0.936490        -2.46867         1.45430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47750664     iterations=    10 aa     0.372353        -1.01552        -1.00518    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54982226     iterations=    17 aa     0.693049E-01     1.07075        -1.25345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61257616     iterations=     7 aa      1.45338        0.314639        -2.44083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54385763     iterations=    17 aa      2.25094        0.832705         1.23853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93928824     iterations=     6 aa      1.08306       -0.980958        0.999990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10869127     iterations=    10 aa     0.961231         2.01855         1.66539    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54982226     iterations=    10 aa      1.12960        0.915746        -2.67003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44266697     iterations=    10 aa     0.565822        -3.22547        -1.38819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47750664     iterations=    14 aa    -0.442818        -1.24780        -2.21520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15583031     iterations=    10 aa      1.30844         2.85548        0.137149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43941724     iterations=     9 aa     -1.02016       -0.572000        -1.44549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28746260     iterations=     8 aa    -0.860609         1.08556         2.56438    
guidesymopt> BEST orientation guidesym value     -20.54982226     for aa     0.6930486405E-01     1.070753267        -1.253453718     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2420085     RMS=    0.7423099391E-02
guidesymcheck> mean and sd:         0.4981614577        0.4041559301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0861250210        2.0861250210       -2.9311197349
guidesymcheck> mean and sd:         0.4683085695        0.3610859511 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.6712504163        1.8277102821       -3.6882576658
      46        1.8496016829        3.9357267039       -2.9311197349
guidesymcheck> suggest replacing atom       46 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39466 E=     -120.1958169729 steps=   47 RMS= 0.64225E-02                               t=     2397.8
guidesymcheck> suggest replacing atom       23 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39467 E=     -120.1784435380 steps=   93 RMS= 0.75293E-02                               t=     2397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39468 E=    -120.045186088656     steps=   76 RMS= 0.73050E-02 Markov E=    -121.242008454680     t=     2397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39469 E=    -121.241563978909     steps=   77 RMS= 0.74160E-02 Markov E=    -121.242008454680     t=     2398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39470 E=    -120.205844686934     steps=   84 RMS= 0.73480E-02 Markov E=    -121.241563978909     t=     2398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39471 E=    -120.424532188144     steps=   66 RMS= 0.71828E-02 Markov E=    -121.241563978909     t=     2398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39472 E=    -120.060152553375     steps=   70 RMS= 0.62955E-02 Markov E=    -121.241563978909     t=     2398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39473 E=    -118.940112604849     steps=  129 RMS= 0.76710E-02 Markov E=    -121.241563978909     t=     2398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39474 E=    -119.895168050416     steps=  108 RMS= 0.69788E-02 Markov E=    -121.241563978909     t=     2398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39475 E=    -120.716527884606     steps=   93 RMS= 0.74012E-02 Markov E=    -121.241563978909     t=     2398.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39476 E=    -119.495472747183     steps=  128 RMS= 0.61680E-02 Markov E=    -121.241563978909     t=     2398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39477 E=    -119.504465961924     steps=   77 RMS= 0.72144E-02 Markov E=    -121.241563978909     t=     2398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39478 E=    -120.460979715624     steps=   94 RMS= 0.72390E-02 Markov E=    -121.241563978909     t=     2398.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39479 E=    -120.697482023354     steps=  147 RMS= 0.76590E-02 Markov E=    -121.241563978909     t=     2398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39480 E=    -119.891727471114     steps=  109 RMS= 0.71387E-02 Markov E=    -121.241563978909     t=     2398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39481 E=    -119.729869250705     steps=   95 RMS= 0.73171E-02 Markov E=    -121.241563978909     t=     2398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39482 E=    -120.002813326788     steps=   83 RMS= 0.78847E-02 Markov E=    -121.241563978909     t=     2398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39483 E=    -119.628408612083     steps=  100 RMS= 0.68584E-02 Markov E=    -121.241563978909     t=     2398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39484 E=    -120.716899065235     steps=  101 RMS= 0.53518E-02 Markov E=    -121.241563978909     t=     2398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39485 E=    -119.729134538338     steps=   90 RMS= 0.78793E-02 Markov E=    -121.241563978909     t=     2398.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39486 E=    -119.527289821742     steps=   76 RMS= 0.64176E-02 Markov E=    -121.241563978909     t=     2398.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39487 E=    -121.231182853497     steps=   63 RMS= 0.72466E-02 Markov E=    -121.241563978909     t=     2399.0
guidesymopt> initial guidesym value for identity orientation=    -20.04524088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47133178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18523738     iterations=    18 aa     -1.18568        -1.26181       -0.716136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13723596     iterations=    10 aa     0.472847       -0.108442        0.873816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31062982     iterations=    21 aa     -1.51481        -1.52448        0.354948E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31062982     iterations=    23 aa      1.03226        0.193284        -1.09591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87732034     iterations=     8 aa    -0.827451        -2.39355         2.11254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13502136     iterations=    14 aa     0.573399E-01   -0.637330E-01     1.74693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31062982     iterations=    11 aa     -2.32073        0.228508       -0.976083    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47133178     iterations=    13 aa    -0.942610         1.02537        -2.76738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87732034     iterations=    10 aa    -0.100874         2.01862        -1.48693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31062982     iterations=    22 aa     -2.25572         1.14454        -1.30185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24923394     iterations=    18 aa     0.243267         2.11725        0.160122    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64044838     iterations=    14 aa    -0.522167        0.913605       -0.527623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31062982     iterations=    12 aa     -1.80520        -1.18366       -0.238112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39998479     iterations=    17 aa     -1.65624         1.32621        0.950518E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31062982     iterations=    21 aa     0.814737        0.574669       -0.313771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31062982     iterations=    15 aa      2.52978        -1.56250         1.56678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13502136     iterations=    19 aa    -0.352072E-01   -0.681014E-01   -0.671392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84353065     iterations=    14 aa     -1.93311        0.607089         1.39761    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64044838     iterations=     6 aa      2.26655        0.709861         1.18734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76467096     iterations=     9 aa      2.85185       -0.631011         1.03832    
guidesymopt> BEST orientation guidesym value     -20.64044838     for aa    -0.5221671429        0.9136052404       -0.5276227659     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2311829     RMS=    0.7246627560E-02
guidesymcheck> mean and sd:         0.4435722073        0.3194291871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5857094986        1.5857094986       -2.9171534631
guidesymcheck> mean and sd:         0.4911102654        0.4085531542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.4088698494        3.9945793480       -2.9171534631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39488 E=    -121.224859739181     steps=   96 RMS= 0.62492E-02 Markov E=    -121.231182853497     t=     2399.1
guidesymopt> initial guidesym value for identity orientation=    -19.95646762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54086303    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54086303     iterations=    19 aa     -1.43344         2.28315         1.32801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37708939     iterations=    18 aa      1.07479         2.30303        -1.35991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35619839     iterations=     8 aa      1.01272        0.263088       -0.929678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02872318     iterations=     9 aa    -0.854139        -1.60162         1.74081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15851918     iterations=     7 aa     0.534183        0.183592         1.99247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84130295     iterations=     9 aa     -2.38617       -0.205996        -1.98788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37708939     iterations=    24 aa     0.488155       -0.913548       -0.681568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87433796     iterations=    11 aa      2.60996        -1.10335        0.437596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29897201     iterations=    13 aa      1.14690       -0.684695         2.29458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64142857     iterations=     6 aa     0.586246        0.735519         1.80752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08684677     iterations=     7 aa    -0.201618         3.03675        0.653856E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23934372     iterations=     9 aa     0.997760        -1.54601         1.24091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23934372     iterations=    13 aa      1.23081        0.952106        -1.03168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64142857     iterations=     7 aa     0.329718       -0.960492        -2.19118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37708939     iterations=    18 aa     0.734988       -0.698543       -0.983425E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54086303     iterations=    16 aa      1.68318        -2.34570        -1.43310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84130295     iterations=     8 aa     -1.38403        0.796990         1.60294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72408842     iterations=    14 aa     0.910780         1.16207        -2.54387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87364640     iterations=     7 aa      1.29511       -0.518333        0.204283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06840187     iterations=    10 aa     0.690426        -2.55171        -1.90450    
guidesymopt> BEST orientation guidesym value     -20.72408842     for aa     0.9107800739         1.162073863        -2.543874576     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2248597     RMS=    0.6249169591E-02
guidesymcheck> mean and sd:         0.4343530329        0.3251635162 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5907901085        1.5907901085       -2.9739459641
guidesymcheck> mean and sd:         0.4837825573        0.4124847336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.4444484141        4.0352385225       -2.9739459641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39489 E=    -120.942655674710     steps=  117 RMS= 0.67556E-02 Markov E=    -121.224859739181     t=     2399.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39490 E=    -120.942708588896     steps=  146 RMS= 0.74888E-02 Markov E=    -121.224859739181     t=     2399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39491 E=    -121.225232111321     steps=  108 RMS= 0.58891E-02 Markov E=    -121.224859739181     t=     2399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39492 E=    -119.751593153161     steps=   91 RMS= 0.79345E-02 Markov E=    -121.225232111321     t=     2399.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39493 E=    -121.223807990048     steps=   67 RMS= 0.71252E-02 Markov E=    -121.225232111321     t=     2399.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39494 E=    -121.225161430875     steps=   87 RMS= 0.58175E-02 Markov E=    -121.223807990048     t=     2399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39495 E=    -120.889041217504     steps=   80 RMS= 0.53849E-02 Markov E=    -121.225161430875     t=     2399.5
guidesymopt> initial guidesym value for identity orientation=    -19.95084381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56489750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29720942     iterations=    13 aa     -2.07732        0.500330         2.39348    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94050960     iterations=    18 aa     0.508479        -2.14313       -0.661824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48621346     iterations=    13 aa     -1.37984        0.964974         3.01638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85199684     iterations=     8 aa     -2.86549        0.104290       -0.489103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06952429     iterations=    11 aa      1.91159         2.44649        0.134458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48621346     iterations=    17 aa      1.15354       -0.591564        -2.24373    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94050960     iterations=    14 aa    -0.414551        0.952757       -0.717788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03535476     iterations=     9 aa      1.92633       -0.417546       -0.778138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56489750     iterations=    26 aa      2.31410        0.943631E-01   -0.653470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78024865     iterations=    14 aa    -0.813881        -2.29731       -0.133061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03548477     iterations=    13 aa      1.37790       -0.142069       -0.572715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69900341     iterations=    12 aa     -1.20940        0.447027         2.24380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43550676     iterations=    22 aa    -0.758861        -2.02730        0.657868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43550676     iterations=    15 aa    -0.448700         1.27023         2.21341    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94050960     iterations=    21 aa     -1.99236        -1.93247        -1.54124    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03777320     iterations=     8 aa     -1.22554        -2.02136         1.97781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18988658     iterations=    10 aa     0.203536       -0.459539       -0.883120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04679378     iterations=     8 aa     -1.46153       -0.963862        -2.01723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18988658     iterations=     8 aa     0.502523       -0.849814E-01     1.04923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43550676     iterations=    11 aa      1.12451       -0.161934E-01    -1.21346    
guidesymopt> BEST orientation guidesym value     -20.94050960     for aa     -1.992357561        -1.932472435        -1.541242457     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8890412     RMS=    0.5384890747E-02
guidesymcheck> mean and sd:         0.4475480966        0.3489726766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6117073922        1.6117073922       -3.5001378648
guidesymcheck> mean and sd:         0.4146158866        0.2988481107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39496 E=    -120.684467361989     steps=   65 RMS= 0.75108E-02 Markov E=    -120.889041217504     t=     2399.6
guidesymopt> initial guidesym value for identity orientation=    -19.90933085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47487902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33108485     iterations=    13 aa      2.46715        -1.76006         1.69306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14888913     iterations=    14 aa     -1.95637        0.625874         2.31566    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84277244     iterations=    13 aa      2.24403       -0.191507        0.759171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35394109     iterations=    11 aa     -2.20667       -0.365298       -0.726256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81103608     iterations=    10 aa     0.412250        0.788955E-01    -1.44617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33070759     iterations=    26 aa    -0.280683        -1.07068        0.585130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18179542     iterations=    12 aa     -1.76792         1.28883        0.594617    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84277244     iterations=    12 aa     0.869594        -2.00519       -0.467186    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86195197     iterations=    12 aa      2.03677         2.03071         1.49200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23508405     iterations=    13 aa      2.09521         1.90001        -1.61435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14888913     iterations=     9 aa      1.75993        0.205033        -1.84478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33070759     iterations=    15 aa     -1.40158         1.95936         1.36134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09215302     iterations=     9 aa      1.13641         1.48419        0.148192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23508405     iterations=    16 aa      1.16249        0.621648         2.14617    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86195197     iterations=     7 aa      2.30725         1.34033         1.37625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35394109     iterations=    12 aa     0.147815         1.05243         1.14723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75014895     iterations=    11 aa      2.83448       -0.609968       -0.606609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20374115     iterations=     7 aa     -1.25624       -0.308283        -1.85199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18179542     iterations=    16 aa      1.16986         2.02926        -1.05996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35394109     iterations=    17 aa     -2.31476        0.816003        -1.21679    
guidesymopt> BEST orientation guidesym value     -20.86195197     for aa      2.036768173         2.030711839         1.491995603     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6844674     RMS=    0.7510762059E-02
guidesymcheck> mean and sd:         0.4618999145        0.3429639323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6233669243        1.6233669243       -3.6698211929
guidesymcheck> mean and sd:         0.4819355438        0.3732857824 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39497 E=    -118.532655811753     steps=   83 RMS= 0.72784E-02 Markov E=    -120.684467361989     t=     2399.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39498 E=    -120.112016206878     steps=  106 RMS= 0.57509E-02 Markov E=    -120.684467361989     t=     2399.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39499 E=    -119.362750173401     steps=   87 RMS= 0.73854E-02 Markov E=    -120.684467361989     t=     2399.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39500 E=    -120.263429655142     steps=   71 RMS= 0.54420E-02 Markov E=    -120.684467361989     t=     2399.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39501 E=    -119.441168093597     steps=   98 RMS= 0.75704E-02 Markov E=    -120.684467361989     t=     2399.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39502 E=    -120.561511382437     steps=   96 RMS= 0.75914E-02 Markov E=    -120.684467361989     t=     2399.9
guidesymopt> initial guidesym value for identity orientation=    -20.00319845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40665270    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82436986     iterations=    15 aa    -0.763546        0.632115        0.234705    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40665270     iterations=    13 aa      1.76471       -0.829868         3.46279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40665270     iterations=    26 aa    -0.986114        0.735859        -2.36251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82436986     iterations=    10 aa      2.33593        0.794377         1.21240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88437458     iterations=    13 aa     0.347631         2.09826         2.07487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08064545     iterations=     7 aa     -1.10985         1.05105        -1.90269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16968694     iterations=    11 aa    -0.116550        0.525683E-01    -2.26450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18419869     iterations=    11 aa      1.11039         1.37617       -0.520758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89016281     iterations=    10 aa      1.97708        -1.92557        0.181178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77522688     iterations=    13 aa      1.67216       -0.369891        -2.22178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88437458     iterations=     9 aa      1.45156        0.790532        0.836943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40665270     iterations=    12 aa     0.541451        -1.13718         2.44894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17305874     iterations=    11 aa      1.12063        0.118993E-01    -1.15585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18419869     iterations=    10 aa     -1.88557        0.425397        -2.27845    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82436986     iterations=    17 aa     0.358373         1.12767        -1.91398    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82436986     iterations=    11 aa     -2.10616        -1.83650        -1.50531    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05804162     iterations=     6 aa     -1.21556       -0.919892        -2.43658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40665270     iterations=    10 aa     0.209173         2.35581        0.868883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13447814     iterations=     9 aa      1.39243        -1.33321         1.51550    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82436986     iterations=    21 aa     0.385396         1.12825        -1.95135    
guidesymopt> BEST orientation guidesym value     -20.82436986     for aa     0.3853956329         1.128248615        -1.951348402     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5615114     RMS=    0.7591356265E-02
guidesymcheck> mean and sd:         0.4634053578        0.3925074373 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4392663270        0.3900802970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.1703420466        3.7153570241       -2.6953315414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39503 E=    -119.274448308736     steps=  104 RMS= 0.75159E-02 Markov E=    -120.561511382437     t=     2400.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39504 E=    -120.042251783776     steps=   89 RMS= 0.62405E-02 Markov E=    -120.561511382437     t=     2400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39505 E=    -120.289937358619     steps=   83 RMS= 0.79068E-02 Markov E=    -120.561511382437     t=     2400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39506 E=    -120.057732683625     steps=  102 RMS= 0.64227E-02 Markov E=    -120.561511382437     t=     2400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39507 E=    -118.617276247121     steps=  100 RMS= 0.66197E-02 Markov E=    -120.561511382437     t=     2400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39508 E=    -119.959601834882     steps=  115 RMS= 0.72461E-02 Markov E=    -120.561511382437     t=     2400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39509 E=    -120.562370649456     steps=   56 RMS= 0.68429E-02 Markov E=    -120.561511382437     t=     2400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39510 E=    -119.944160496856     steps=  160 RMS= 0.72905E-02 Markov E=    -120.562370649456     t=     2400.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39511 E=    -120.825132595935     steps=  102 RMS= 0.72001E-02 Markov E=    -120.562370649456     t=     2400.5
guidesymopt> initial guidesym value for identity orientation=    -19.92426467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05796094    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09959581     iterations=    11 aa    -0.926509       -0.964208        0.758687    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.09959581     iterations=     8 aa     -1.33435        0.202831       -0.869245    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.09959581     iterations=     7 aa     0.988760         1.68242        0.930927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93753612     iterations=    16 aa      1.33586        0.631103        0.502530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01813803     iterations=    12 aa    -0.241276E-01   -0.443506        -2.16101    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.13539833     iterations=    13 aa      1.02998       -0.823755        -2.17551    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.14691269     iterations=    12 aa    -0.367469       -0.882646         1.06428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80101075     iterations=     8 aa      1.86892        -1.35523        -1.62084    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.14691269     iterations=    12 aa     0.437520        -1.13770         2.43073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93753612     iterations=    13 aa      1.46216       -0.275716E-01   -0.247440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05796094     iterations=     9 aa    -0.826053E-01   -0.233463E-01   -0.670465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11827155     iterations=     8 aa    -0.109668        0.142387       -0.715956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09959581     iterations=     8 aa    -0.758055        -1.14909         1.06477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11827155     iterations=     7 aa    -0.597257E-04    0.210082        -2.02382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13539833     iterations=    17 aa    -0.529527         1.32385         2.46379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01813803     iterations=    11 aa    -0.196676E-01   -0.442011        -2.14160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09959581     iterations=     8 aa     -1.14458       -0.621221        0.234670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93753612     iterations=     9 aa     -1.42802       -0.983154        0.701254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13539833     iterations=    11 aa    -0.322104         1.30059         2.23880    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.16049980     iterations=    11 aa    -0.704997        -1.07195        -2.38929    
guidesymopt> BEST orientation guidesym value     -20.16049980     for aa    -0.7049974381        -1.071945105        -2.389286728     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8251326     RMS=    0.7200081419E-02
guidesymcheck> mean and sd:         0.5494260587        0.4185856164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4013300175        2.4013300175       -3.0627052828
guidesymcheck> mean and sd:         0.5794073745        0.4242307633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.9824007661        2.3353025981       -3.4790883839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39512 E=    -120.807711336613     steps=   67 RMS= 0.73112E-02 Markov E=    -120.825132595935     t=     2400.6
guidesymopt> initial guidesym value for identity orientation=    -19.96363249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25423938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14596837     iterations=    16 aa    -0.841988         1.57341        -2.37240    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20003826     iterations=    12 aa     -2.32234       -0.495387E-01    0.894598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97706579     iterations=    14 aa      1.78937       -0.527781E-01     2.10976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97706579     iterations=     9 aa      1.65393       -0.318282         1.88050    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89724229     iterations=     9 aa     -1.00670        0.432076        0.772692    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20003826     iterations=    13 aa      1.01058         1.15479         2.89311    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20003826     iterations=    16 aa     0.128380        -1.03262        -1.19503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25423938     iterations=     9 aa      2.93149       -0.512824        0.806746E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86465187     iterations=    24 aa     -1.63517       -0.240793E-01    0.451404E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22177420     iterations=    11 aa     0.586391        -1.62640        0.828781    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25949303     iterations=    29 aa    -0.903383        -1.96219        0.409647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65018886     iterations=     8 aa    -0.282859        0.630902         2.55202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25949303     iterations=    21 aa     0.629841        0.791275        0.200161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25423938     iterations=     8 aa      1.67902        -2.46902       -0.120331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22177420     iterations=    12 aa     0.116147         1.48024        0.206483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25949303     iterations=    18 aa     0.622660        0.797361        0.217147    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63823143     iterations=    18 aa      2.55143       -0.314838         1.59768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31381349     iterations=    13 aa     -1.66450       -0.228252        -1.84543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86465187     iterations=    15 aa     -1.54018       -0.639336        0.582291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25949303     iterations=    11 aa     -2.13319         1.52362        -1.42937    
guidesymopt> BEST orientation guidesym value     -20.89724229     for aa     -1.006701660        0.4320762387        0.7726922842     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8077113     RMS=    0.7311219280E-02
guidesymcheck> mean and sd:         0.4127206374        0.3789292248 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7051519565        1.7051519565       -2.7197821128
guidesymcheck> mean and sd:         0.4005457185        0.3555972104 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.5074292070        1.7513996932       -3.0985175462
      54        1.6593289217        2.0554207801       -3.5596514642
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39513 E=     -120.5626726279 steps=   46 RMS= 0.62261E-02                               t=     2400.6
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39514 E=     -120.4242756159 steps=   68 RMS= 0.57681E-02                               t=     2400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39515 E=    -120.030423125194     steps=   91 RMS= 0.69840E-02 Markov E=    -120.807711336613     t=     2400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39516 E=    -120.800827644574     steps=   83 RMS= 0.66305E-02 Markov E=    -120.807711336613     t=     2400.8
guidesymopt> initial guidesym value for identity orientation=    -20.07686529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30652424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07409991     iterations=    15 aa     -1.31531        -1.16368         1.06208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24198421     iterations=     6 aa     0.385308        0.126637         1.76742    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30652424     iterations=     7 aa      2.43881        -1.74318        0.144480E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35321230     iterations=    11 aa      1.93290         1.15237       -0.845736E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39506596     iterations=    11 aa     0.987416        0.343511       -0.815150    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46299055     iterations=     8 aa     0.342607        -1.02166       -0.957884    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12570293     iterations=    12 aa      2.27546        0.468190         1.18419    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12570293     iterations=    12 aa    -0.973052        0.500227        0.631940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28576890     iterations=     8 aa     -1.17795        0.898227        -1.74607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24773010     iterations=    14 aa     -2.54684       -0.479204         1.31106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07409991     iterations=     8 aa     0.668319        -1.72860        -1.86878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39506596     iterations=    13 aa     0.761759E-01    -2.28512        0.929363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54602132     iterations=    19 aa    -0.102742        -1.39086        0.367628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34698585     iterations=    10 aa     0.241719         2.10254        0.255491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34698585     iterations=    13 aa     -1.18809       -0.274756        -1.81905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35261222     iterations=    13 aa     -1.91523       -0.453844        -1.64396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86333389     iterations=     8 aa    -0.344869         1.81041        -1.42367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39506596     iterations=    11 aa     0.485703        0.905168        0.539833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06102619     iterations=    14 aa    -0.973847         1.02392        -1.12960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39506596     iterations=    18 aa     0.314479         1.00299        0.882315    
guidesymopt> BEST orientation guidesym value     -21.12570293     for aa      2.275461836        0.4681903389         1.184193359     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8008276     RMS=    0.6630491270E-02
guidesymcheck> mean and sd:         0.3977422288        0.3884771924 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6248609798        1.6248609798       -2.6988659864
      54        1.9532856799        1.9532856799       -3.2878386510
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39517 E=     -120.5443545834 steps=   98 RMS= 0.54772E-02                               t=     2400.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39518 E=     -120.0659361938 steps=   55 RMS= 0.69518E-02                               t=     2400.9
guidesymcheck> mean and sd:         0.3778748128        0.3542738740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8992178991        2.1224725346       -2.8963492539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39519 E=    -119.897965436500     steps=  124 RMS= 0.72659E-02 Markov E=    -120.800827644574     t=     2400.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39520 E=    -119.368332583380     steps=   94 RMS= 0.76834E-02 Markov E=    -120.800827644574     t=     2401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39521 E=    -119.693462127257     steps=  101 RMS= 0.69946E-02 Markov E=    -120.800827644574     t=     2401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39522 E=    -119.275163967761     steps=  122 RMS= 0.73591E-02 Markov E=    -120.800827644574     t=     2401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39523 E=    -119.870837164139     steps=   84 RMS= 0.70244E-02 Markov E=    -120.800827644574     t=     2401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39524 E=    -120.865657368746     steps=   77 RMS= 0.55009E-02 Markov E=    -120.800827644574     t=     2401.2
guidesymopt> initial guidesym value for identity orientation=    -20.26558536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48481939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33073018     iterations=    12 aa      1.78664        -1.37941        0.573183    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48481939     iterations=     9 aa     0.137973E-01    0.158940        -2.28190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48481939     iterations=     6 aa      2.21462        -2.04978       -0.441689E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43554513     iterations=    12 aa     0.788611         2.08083        0.394058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36544252     iterations=    12 aa    -0.828081         1.37950         1.18086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44871405     iterations=    22 aa     0.975623E-01    -2.31359        0.894637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34729050     iterations=     9 aa    -0.479519        -1.26977         1.37627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07950885     iterations=    12 aa     0.297550        0.403093         2.85983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09939337     iterations=     7 aa     -1.23939         1.33580        0.733307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45342058     iterations=     9 aa    -0.244017E-01    -1.15491        -1.59890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45815937     iterations=     9 aa    -0.241665         2.17207        0.538282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86948602     iterations=     7 aa     0.832634         1.27706        0.235870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44871405     iterations=    19 aa     -1.65451        -1.39639       -0.115637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43554513     iterations=    10 aa     -1.11948        0.640712        -2.47641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18987681     iterations=    11 aa      2.04575         1.57529        -1.89038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07950885     iterations=     9 aa    -0.460115E-01   -0.432664        -2.29545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44871405     iterations=     9 aa     -2.34246        0.707057        -1.15831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07950885     iterations=    16 aa     -2.03926         1.92584       -0.116815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45342058     iterations=    15 aa     0.830969E-02     2.29871       -0.982281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44871405     iterations=     7 aa     0.838658        -2.31193         1.17759    
guidesymopt> BEST orientation guidesym value     -20.48481939     for aa    -0.1106459315        0.6243471883E-01    0.1665911019E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8656574     RMS=    0.5500862957E-02
guidesymcheck> mean and sd:         0.5291742630        0.5086513763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.5256342967        2.5256342967       -3.5753117132
guidesymcheck> mean and sd:         0.5207062850        0.5399889413 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      24        2.2086095914        4.7342438881       -3.5753117132
      28        2.2386823472        3.3232762712       -3.4819144621
       9        2.3748972420        3.1163679032       -3.4503718362
guidesymcheck> suggest replacing atom        9 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39525 E=     -120.4741396749 steps=   61 RMS= 0.79480E-02                               t=     2401.3
guidesymcheck> suggest replacing atom       24 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39526 E=     -119.8075704249 steps=   74 RMS= 0.70596E-02                               t=     2401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39527 E=    -119.679347291182     steps=  104 RMS= 0.78398E-02 Markov E=    -120.865657368746     t=     2401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39528 E=    -120.157470227620     steps=   73 RMS= 0.76832E-02 Markov E=    -120.865657368746     t=     2401.4
guidesymopt> initial guidesym value for identity orientation=    -20.14957898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34751358    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50173341     iterations=    16 aa    -0.249500         2.51323         1.03218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78311099     iterations=    15 aa    -0.932711        -1.93473         1.65321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08769604     iterations=    11 aa     -1.95426        0.657036        -2.46485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46683822     iterations=    10 aa      1.16186        0.772878         2.56214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97651767     iterations=    18 aa      2.25536       -0.237106        -2.21080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13164717     iterations=    10 aa     0.990650        0.483369       -0.432391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80728310     iterations=     8 aa     -1.66079       -0.214257E-01    0.383404E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77534107     iterations=    18 aa      1.65434       -0.265972       -0.773327E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34751358     iterations=     8 aa    -0.183967E-01    0.153072        -1.89251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97651767     iterations=     8 aa      1.55349        0.920715        -1.43151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64689873     iterations=     8 aa     0.916766        -1.81875        -1.08833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13164717     iterations=    17 aa     0.756700        0.791022        0.202680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05915855     iterations=    19 aa    -0.863480        -1.87029        0.216943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77534107     iterations=     7 aa     -1.46033        0.135911        0.249936E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46683822     iterations=    18 aa      1.08935       -0.770361E-01     1.42996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90339509     iterations=     9 aa      2.51787         1.89187        0.856074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46683822     iterations=    30 aa      1.49467         2.10541        -1.35521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94612440     iterations=    19 aa     -2.04591        -1.12020         1.61434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90339509     iterations=    13 aa      1.53613        -2.10447        0.155216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08769604     iterations=    12 aa     -1.63449       -0.313864        -1.77844    
guidesymopt> BEST orientation guidesym value     -20.50173341     for aa    -0.2494997035         2.513225025         1.032178204     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1574702     RMS=    0.7683238449E-02
guidesymcheck> mean and sd:         0.4969838617        0.3650202340 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4948860569        0.3639828964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39529 E=    -120.111681761775     steps=  123 RMS= 0.77682E-02 Markov E=    -120.157470227620     t=     2401.5
guidesymopt> initial guidesym value for identity orientation=    -19.99276077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85009410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29359663     iterations=    23 aa      1.12766        0.396764         1.99769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29359663     iterations=    18 aa     -1.45381         1.59803       -0.755359E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31128047     iterations=    29 aa     0.569270         1.03340        -2.00875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15706813     iterations=     9 aa     0.732901         1.04005        0.683617    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85009410     iterations=    16 aa     -1.36702         2.39799         1.25720    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85009410     iterations=    12 aa    -0.895817       -0.101401        -1.00176    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85009410     iterations=    14 aa      2.37977       -0.544471E-01   -0.680097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29359663     iterations=    21 aa     -2.30360       -0.870209         1.19012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96213119     iterations=    10 aa      1.39434         1.24806         1.26297    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85009410     iterations=    13 aa      2.39225       -0.496773       -0.845507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44601543     iterations=     7 aa    -0.896838         1.03237         2.73238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39742438     iterations=    13 aa     0.538829        0.873454        0.606624E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85009410     iterations=    10 aa     0.459001        -1.06176         2.44577    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85009410     iterations=    19 aa      2.39325       -0.473322       -0.837198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44601543     iterations=    14 aa     -2.30244       -0.232448       -0.711827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44601543     iterations=    13 aa     0.615195        0.694974        0.153592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44601543     iterations=     9 aa     -1.05398        0.992688         2.89236    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85009410     iterations=     8 aa     0.413128E-01    -1.00061         1.79053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96213119     iterations=    16 aa     0.979123         1.81232         1.70627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44601543     iterations=    13 aa      1.24170        -2.30211         1.26064    
guidesymopt> BEST orientation guidesym value     -20.85009410     for aa      2.379772023       -0.5444709575E-01   -0.6800970028     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1116818     RMS=    0.7768157095E-02
guidesymcheck> mean and sd:         0.4422279160        0.3722195736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5635820289        1.5635820289       -3.6161104898
guidesymcheck> mean and sd:         0.4724420585        0.4243442561 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0240621881        2.3126834280       -3.1410403801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39530 E=    -119.573474154214     steps=  100 RMS= 0.70666E-02 Markov E=    -120.111681761775     t=     2401.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39531 E=    -119.160939429388     steps=  106 RMS= 0.70865E-02 Markov E=    -120.111681761775     t=     2401.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39532 E=    -119.503562783988     steps=  253 RMS= 0.70226E-02 Markov E=    -120.111681761775     t=     2401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39533 E=    -119.344532234179     steps=  103 RMS= 0.68347E-02 Markov E=    -120.111681761775     t=     2401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39534 E=    -120.222906711418     steps=   82 RMS= 0.47187E-02 Markov E=    -120.111681761775     t=     2402.0
guidesymopt> initial guidesym value for identity orientation=    -20.20184259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71941458    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75940478     iterations=    11 aa      1.03253         2.08544        0.511258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99823414     iterations=     6 aa    -0.538350        -1.51385       -0.145100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16830300     iterations=    20 aa    -0.463773         2.58399        -1.91568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30936588     iterations=    24 aa     -1.23639         2.73006       -0.157367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28494856     iterations=     8 aa    -0.997358E-01   -0.954052E-01     2.36658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85022318     iterations=     9 aa     -1.20826        0.994914         1.38677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84886545     iterations=    10 aa    -0.890594        -1.43180        -1.43521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71941458     iterations=    17 aa     0.641232        -2.43773         1.08255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01457899     iterations=     7 aa     0.518172       -0.255158       -0.928146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26497589     iterations=     9 aa     -1.73888        0.313235E-01    0.956425E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47769133     iterations=    12 aa    -0.255483         1.52229         2.03951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81249956     iterations=    13 aa    -0.756084        -1.10852        -1.26773    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79068642     iterations=     7 aa     0.670995        -2.29653       -0.400238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71941458     iterations=    11 aa     -1.58495        -1.58767        0.608645E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99029297     iterations=    13 aa     0.376214E-01    0.503228         1.91442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28494856     iterations=    11 aa    -0.124095E-01    0.130274        -2.10625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30936588     iterations=    16 aa     0.186920        0.394840E-01     1.42256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18012178     iterations=    14 aa      1.28284         1.88405       -0.580724    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79068642     iterations=    11 aa    -0.238373        0.770164       -0.756728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99029297     iterations=    10 aa     -2.73792       -0.181440       -0.263309    
guidesymopt> BEST orientation guidesym value     -20.79068642     for aa    -0.2383730758        0.7701644719       -0.7567280114     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2229067     RMS=    0.4718734847E-02
guidesymcheck> mean and sd:         0.4904622236        0.4638636800 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.9594958594        1.9594958594       -3.1943361858
      11        2.2267415689        2.2267415689       -3.4427578680
guidesymcheck> suggest replacing atom       11 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39535 E=     -120.2666173920 steps=  133 RMS= 0.58705E-02                               t=     2402.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39536 E=     -118.7802149726 steps=   51 RMS= 0.76802E-02                               t=     2402.1
guidesymcheck> mean and sd:         0.5082128943        0.4540939004 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.9381149650        3.2007928954       -3.2372864104
      11        1.9819222947        4.2086638637       -3.5154495100
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39537 E=     -119.6235294248 steps=   84 RMS= 0.75547E-02                               t=     2402.1
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39538 E=     -119.7073260935 steps=   82 RMS= 0.75996E-02                               t=     2402.2
guidesymcheck> new minimum improves the energy from     -120.2229067     to     -120.2666174    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39539 E=    -120.069511308781     steps=  119 RMS= 0.76447E-02 Markov E=    -120.266617391989     t=     2402.3
guidesymopt> initial guidesym value for identity orientation=    -20.01065267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20493332    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39337921     iterations=    29 aa     0.994489        0.372219       -0.722432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25972758     iterations=    18 aa      1.11027        -1.71401       -0.145723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20493332     iterations=    11 aa     0.187672        0.422428E-01     1.56470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00715124     iterations=    10 aa     -1.21233       -0.830285         1.28096    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48670969     iterations=     8 aa    -0.350256         1.04891         2.17370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88683649     iterations=    17 aa     0.194567        0.597340         1.54111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21225407     iterations=    11 aa      2.51616        0.244795       -0.593140    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48670969     iterations=    16 aa      1.73459        -2.20745         1.31945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30178534     iterations=    18 aa     -2.26197        0.731771E-01    0.855186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13752905     iterations=     9 aa     0.706736         1.97569        -1.44353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25972758     iterations=    17 aa    -0.576743        -2.18089        -1.12791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96105273     iterations=     7 aa      1.35478       -0.242629       -0.223722    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48670969     iterations=     9 aa     0.690654        0.545028       -0.830153E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30178534     iterations=    33 aa     -2.30932       -0.310369         1.02378    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60067443     iterations=    10 aa      2.54296        0.808319        0.971447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44858389     iterations=    11 aa    -0.989878       -0.729288E-01    -1.18951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84008169     iterations=    14 aa      1.99841       -0.179785         1.95313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30178534     iterations=    11 aa     0.515936       -0.880617       -0.467669    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60067443     iterations=     9 aa    -0.898859       -0.566666         2.63122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05458303     iterations=    14 aa     -1.30130         2.06985         1.02964    
guidesymopt> BEST orientation guidesym value     -20.60067443     for aa    -0.8988592325       -0.5666662427         2.631220587     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2666174     RMS=    0.7644734948E-02
guidesymcheck> mean and sd:         0.4853578878        0.3839988323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6874614934        1.6874614934       -3.0097749315
guidesymcheck> mean and sd:         0.4694597306        0.3739068110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9479347887        3.0506047925       -3.2690804176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39540 E=    -120.603610359796     steps=  139 RMS= 0.61356E-02 Markov E=    -120.266617391989     t=     2402.4
guidesymopt> initial guidesym value for identity orientation=    -19.63489857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35119062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35119062     iterations=    14 aa    -0.526238         1.10654         2.39261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14902361     iterations=    17 aa     0.677667       -0.486643        0.831109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11210939     iterations=    10 aa      2.37642        -1.39922         1.38134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95023015     iterations=    10 aa     0.926891        0.942878        0.530511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46125607     iterations=    10 aa     0.147693        -2.14492       -0.744152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35119062     iterations=    18 aa     0.741722        0.546032       -0.116863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69381045     iterations=    11 aa      2.45612        0.924797       -0.826089    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46125607     iterations=    15 aa    -0.156120         1.12002       -0.979171    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49583676     iterations=     7 aa    -0.240594         1.37366       -0.959188    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91945952     iterations=     6 aa     -1.19936         1.64878       -0.160515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46125607     iterations=    14 aa    -0.129677         1.12814        -1.02192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25138843     iterations=    24 aa    -0.833384       -0.519028       -0.146527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18285452     iterations=    11 aa      1.85878        -1.84075        -1.13623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23765979     iterations=    11 aa      1.09428        0.600986       -0.789434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46125607     iterations=    11 aa     0.156950         1.18760        -1.45511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46125607     iterations=    12 aa    -0.223709         1.09701       -0.867546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70131158     iterations=     8 aa      1.36615         1.12558       -0.827283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14902361     iterations=    12 aa      1.02817        0.180840         2.30489    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49583676     iterations=    14 aa     -1.48258       -0.473328E-01     1.43363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72056259     iterations=    12 aa    -0.387636        -2.34295         1.79873    
guidesymopt> BEST orientation guidesym value     -20.49583676     for aa    -0.2405937776         1.373660231       -0.9591884271     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6036104     RMS=    0.6135574244E-02
guidesymcheck> mean and sd:         0.5421361754        0.5311825311 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.3671005577        2.3671005577       -2.8905569202
guidesymcheck> mean and sd:         0.5342875373        0.5518168432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        3.2254338073        4.4844057504       -3.1445062238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39541 E=    -120.292222520492     steps=  210 RMS= 0.78591E-02 Markov E=    -120.603610359796     t=     2402.5
guidesymopt> initial guidesym value for identity orientation=    -19.61706874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.65346449    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.81160490     iterations=     9 aa     -1.18351         1.88660        -1.68799    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23770405     iterations=    16 aa     -1.08770        0.175726        -1.92635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80530718     iterations=     8 aa    -0.355296       -0.983839        -2.60561    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23770405     iterations=     9 aa     0.662887E-01    -1.00475         1.37681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.44903469     iterations=    10 aa     0.169990E-01     1.36967       -0.411042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17330685     iterations=    13 aa      2.08223         1.29571         1.49906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65346449     iterations=    17 aa      1.51991         2.74947       -0.879580E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17330685     iterations=    12 aa      1.96440         1.64042         1.60515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83314102     iterations=     9 aa     0.462852        -1.14125       -0.930834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65346449     iterations=    15 aa     0.592638E-01    0.207221E-01     1.63777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17330685     iterations=    15 aa      1.57879        -1.25579        0.114385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87430056     iterations=     8 aa     0.926306        -2.37376         1.16046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81160490     iterations=    10 aa     -1.05330        -1.61151        0.995092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17330685     iterations=    10 aa    -0.694406        -2.21287        -1.31323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81160490     iterations=    26 aa     0.145319        -2.17587        -2.70181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17330685     iterations=    21 aa     0.565877        -2.00351       -0.668471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17330685     iterations=    14 aa     -1.28034       -0.337610         1.78711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65849558     iterations=     8 aa     0.990045        -1.22353         1.30737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65849558     iterations=    11 aa     -1.68282       -0.471795        -1.84742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65849558     iterations=    10 aa     0.982282         1.45759       -0.685971    
guidesymopt> BEST orientation guidesym value     -20.23770405     for aa     -1.087700206        0.1757257613        -1.926350657     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2922225     RMS=    0.7859077073E-02
guidesymcheck> mean and sd:         0.5045979242        0.4485275379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.4231650770        2.4231650770       -3.0859599742
guidesymcheck> mean and sd:         0.5083424328        0.4643991527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.7756472403        3.0833279612       -3.5789943353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39542 E=    -119.065446812399     steps=  122 RMS= 0.65150E-02 Markov E=    -120.292222520492     t=     2402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39543 E=    -119.470426061090     steps=  127 RMS= 0.61061E-02 Markov E=    -120.292222520492     t=     2402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39544 E=    -119.170895766385     steps=  106 RMS= 0.75931E-02 Markov E=    -120.292222520492     t=     2402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39545 E=    -118.606484588141     steps=  115 RMS= 0.66335E-02 Markov E=    -120.292222520492     t=     2402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39546 E=    -120.318239698951     steps=  108 RMS= 0.69309E-02 Markov E=    -120.292222520492     t=     2402.9
guidesymopt> initial guidesym value for identity orientation=    -19.79243866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57802491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57802491     iterations=     8 aa      2.25551        0.433009       -0.732759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92121646     iterations=    29 aa      1.10001        0.792379        0.617732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28199555     iterations=    23 aa     -1.12367       -0.213401         1.73401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02664758     iterations=    14 aa     -2.24600       -0.898960         1.19779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73616297     iterations=     9 aa     -2.66223        -1.73115       -0.896424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73550843     iterations=    25 aa     -2.44753        -2.20354        0.515086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02664758     iterations=    11 aa    -0.341530        -1.19443        -2.02256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28199555     iterations=    16 aa     -1.00183        -1.17827         2.86352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72196971     iterations=    11 aa     -1.25264       -0.699831        -1.66677    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57802491     iterations=    10 aa    -0.922393       -0.348131       -0.921749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04786742     iterations=    19 aa    -0.670510E-02     1.06491         1.37427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95763484     iterations=    11 aa    -0.453024E-01    0.937037         1.07200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02664758     iterations=    14 aa     -1.92147        0.950879        0.307889    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57802491     iterations=    14 aa     0.389677        -1.06714         1.93211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05318848     iterations=     9 aa     -2.04307        0.110449        0.767669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28199555     iterations=    13 aa     0.126419         1.12203        -1.65931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28199555     iterations=    19 aa     -1.12029       -0.186005         1.69312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73550843     iterations=    17 aa     0.175408       -0.326326        0.626821    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57802491     iterations=     9 aa      2.06515        0.872506       -0.511799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95763484     iterations=     7 aa      1.26235        -2.16597         1.04022    
guidesymopt> BEST orientation guidesym value     -20.57802491     for aa    -0.9223934103       -0.3481305563       -0.9217485419     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3182397     RMS=    0.6930852203E-02
guidesymcheck> mean and sd:         0.4415768804        0.3557900722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5379253061        1.5379253061       -3.2516313033
guidesymcheck> mean and sd:         0.4809443045        0.4239565039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.2468780038        2.4984359808       -3.5253600486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39547 E=    -120.319130036150     steps=  103 RMS= 0.72362E-02 Markov E=    -120.318239698951     t=     2403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39548 E=    -119.899659720383     steps=   76 RMS= 0.79429E-02 Markov E=    -120.319130036150     t=     2403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39549 E=    -119.803880695103     steps=   99 RMS= 0.62977E-02 Markov E=    -120.319130036150     t=     2403.1
guidesymopt> initial guidesym value for identity orientation=    -20.11488218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50835627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30207107     iterations=    11 aa      2.24877       -0.274296        0.518379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43103747     iterations=     9 aa      1.47770        -2.22349         1.23653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46067836     iterations=     7 aa    -0.600354        0.928212       -0.295553    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50835627     iterations=    19 aa     -1.29772       -0.470442E-01     1.28493    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50835627     iterations=    17 aa      2.00930       -0.250379        0.753887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29012750     iterations=     6 aa     0.231663        -2.96783       -0.233771    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71812605     iterations=     9 aa    -0.635781       -0.781832       -0.195093E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25459628     iterations=     9 aa      1.01485        0.632213         2.42785    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71812605     iterations=    18 aa      2.24337        0.324350       -0.856505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98796841     iterations=     5 aa    -0.253692       -0.277425        -1.26966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43103747     iterations=    17 aa    -0.171296        -2.34971        0.703375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11860966     iterations=     6 aa     -1.45956         1.59410         1.22184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25459628     iterations=    17 aa     -2.20417        0.660635        0.508841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72954466     iterations=    10 aa      1.67493       -0.407802       -0.550566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25459628     iterations=    10 aa    -0.319859         2.32604       -0.690266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16504350     iterations=    15 aa    -0.310286         2.49376       -0.756224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11127635     iterations=    13 aa    -0.269063       -0.745458        -1.86516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32580834     iterations=    16 aa      1.90528        0.613879        -1.93692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50835627     iterations=    10 aa      1.91902       -0.527464        0.570251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02849633     iterations=    17 aa      2.06291       -0.338919        -2.12218    
guidesymopt> BEST orientation guidesym value     -20.71812605     for aa    -0.6357807369       -0.7818324701       -0.1950932306E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8038807     RMS=    0.6297654390E-02
guidesymcheck> mean and sd:         0.4738381709        0.4546000672 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        2.3775923983        2.3775923983       -3.5213179049
      50        2.4619463764        2.4619463764       -3.2566439792
guidesymcheck> suggest replacing atom       50 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39550 E=     -119.5917602807 steps=  101 RMS= 0.57522E-02                               t=     2403.2
guidesymcheck> suggest replacing atom       61 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39551 E=     -119.4728741515 steps=   65 RMS= 0.64745E-02                               t=     2403.2
guidesymcheck> mean and sd:         0.4701603003        0.4231805731 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.8946205599        2.1628197124       -3.6002455846
      61        2.1190300571        4.4966224553       -3.2597347392
guidesymcheck> suggest replacing atom       61 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39552 E=     -119.1900683036 steps=   71 RMS= 0.56847E-02                               t=     2403.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39553 E=     -119.8037806825 steps=   46 RMS= 0.48405E-02                               t=     2403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39554 E=    -119.958946436387     steps=  128 RMS= 0.78674E-02 Markov E=    -119.803880695103     t=     2403.4
guidesymopt> initial guidesym value for identity orientation=    -19.90508268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42129411    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42129411     iterations=    12 aa     -1.46942       -0.637192         1.95412    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75960291     iterations=    11 aa     -1.54026         2.13392         1.46000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42129411     iterations=    14 aa      2.03400        0.487510         1.34063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69321957     iterations=     8 aa     0.939127       -0.730068       -0.580675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90684002     iterations=    18 aa      2.90331        -1.66067        0.376434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31929791     iterations=    22 aa     -2.01185        -1.07735       -0.292311    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12537080     iterations=     9 aa     0.134778E-01   -0.128596        0.269465    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75960291     iterations=    14 aa     -1.15570        0.650243        -2.26427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42129411     iterations=    13 aa     -1.45901        -1.90116        -1.80446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42042356     iterations=    18 aa     -2.02667         1.06804        0.297125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31929791     iterations=    14 aa     -2.32564       -0.345545       -0.641016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31929791     iterations=     5 aa     0.729205        0.493541       -0.324482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31929791     iterations=    15 aa    -0.387602         1.02382         2.14592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42042356     iterations=     9 aa     0.643557       -0.583251        0.603202E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42129411     iterations=     9 aa     -1.24597        0.466794        0.705259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36920304     iterations=    18 aa    -0.763356        -1.85794         1.54263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31929791     iterations=    15 aa     -1.55293         2.60862        -1.38448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42042356     iterations=     9 aa     0.793600       -0.385486        0.591845    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75960291     iterations=     9 aa     -1.29650         2.21008         1.39680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90684002     iterations=     9 aa     0.255304        0.202020        0.806822    
guidesymopt> BEST orientation guidesym value     -20.75960291     for aa     -1.155696990        0.6502427901        -2.264267591     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9589464     RMS=    0.7867441024E-02
guidesymcheck> mean and sd:         0.4109482507        0.2784664811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.2861422998        1.2861422998       -3.7294423444
guidesymcheck> mean and sd:         0.4482393433        0.3261574254 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5154467194        2.4346010711       -3.4804253987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39555 E=    -120.057553656029     steps=   92 RMS= 0.62053E-02 Markov E=    -119.958946436387     t=     2403.4
guidesymopt> initial guidesym value for identity orientation=    -19.91828741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60892384    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15567535     iterations=    11 aa     0.307908        -1.10970       -0.526768    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62212665     iterations=    12 aa    -0.430577        0.959633       -0.748982    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46193062     iterations=    12 aa     0.889116         1.04209         2.99647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60892384     iterations=    12 aa    -0.635405        -2.00609        -1.48501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15567535     iterations=    19 aa     -2.26622       -0.770626E-01     1.24680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13420736     iterations=    10 aa     -1.49344         1.29135         1.88009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62212665     iterations=    18 aa    -0.393259        0.981773       -0.822744    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62212665     iterations=    17 aa    -0.545734        0.881697       -0.508702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49693931     iterations=     7 aa      1.80362         1.14655       -0.203269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49693931     iterations=     8 aa     0.328504        -1.18345         1.97992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60892384     iterations=    14 aa     -1.43834        0.891627E-01     1.19124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24500274     iterations=    18 aa    -0.184540        0.137680       -0.980894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96689222     iterations=    11 aa     0.276082         1.92082         1.47148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94096061     iterations=     8 aa     -1.04307         1.17185        -1.11943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60892384     iterations=    14 aa      1.98578        0.755608         1.52414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20124262     iterations=    12 aa     0.542874        -1.73349        -2.34384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24500274     iterations=     8 aa      1.62786        -2.50186       -0.247901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46193062     iterations=    12 aa    -0.925380       -0.916230        -2.85869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46193062     iterations=     8 aa     0.973157        0.130570         1.71994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00048627     iterations=     8 aa     -1.63079       -0.546281       -0.548874    
guidesymopt> BEST orientation guidesym value     -20.62212665     for aa    -0.5457341605        0.8816968107       -0.5087016984     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0575537     RMS=    0.6205271511E-02
guidesymcheck> mean and sd:         0.4795158375        0.3548846163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6679486166        1.6679486166       -3.5328026637
guidesymcheck> mean and sd:         0.4954810376        0.3766755734 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39556 E=    -120.089526497016     steps=   91 RMS= 0.73319E-02 Markov E=    -120.057553656029     t=     2403.5
guidesymopt> initial guidesym value for identity orientation=    -19.98240833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77032540    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56702814     iterations=    14 aa    -0.437468        0.959386        -1.26615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24448632     iterations=     6 aa     -1.78586        0.655290       -0.730491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95934368     iterations=    10 aa     -2.08611         1.05237         2.06633    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37328043     iterations=     9 aa     0.214889         2.43183       -0.902792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37328043     iterations=    19 aa     -2.16411        0.770950        0.440921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20747921     iterations=    10 aa     0.388302        0.705299       -0.210933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39916048     iterations=    16 aa      2.02505        0.737050       -0.851247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20747921     iterations=    17 aa     0.765959        0.407774        -1.29982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18361038     iterations=    13 aa      1.46633        -1.04941        0.482942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46691163     iterations=     7 aa    -0.220956       -0.276609E-01    0.733684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05577713     iterations=    25 aa     0.705728         1.09769       -0.730049    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77032540     iterations=     8 aa     0.595101         1.19564        -2.30662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91373878     iterations=    11 aa     -1.02247         1.09330        0.655597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20747921     iterations=    14 aa     0.277656        0.754241        0.737408E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20747921     iterations=    15 aa    -0.929021        0.607660         2.56698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18361038     iterations=    10 aa      1.07218         1.36987        -2.05065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39916048     iterations=    19 aa      2.37174       -0.403998        -1.38572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39804886     iterations=    12 aa     0.664458        -1.17120         2.36874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37328043     iterations=    18 aa     -2.06514        0.969567        0.340665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41070692     iterations=    14 aa     0.400665E-01     1.02919         1.34140    
guidesymopt> BEST orientation guidesym value     -20.77032540     for aa     0.5951013723         1.195644244        -2.306621133     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0895265     RMS=    0.7331934989E-02
guidesymcheck> mean and sd:         0.4786408790        0.4257417098 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.9391352098        1.9391352098       -3.5521771244
      30        2.1379585468        2.1379585468       -3.3483838786
guidesymcheck> suggest replacing atom       30 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39557 E=     -120.2155000526 steps=   91 RMS= 0.51512E-02                               t=     2403.6
guidesymcheck> suggest replacing atom       31 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39558 E=     -119.2475674267 steps=   92 RMS= 0.56518E-02                               t=     2403.7
guidesymcheck> mean and sd:         0.4847528997        0.3835311001 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.0895265     to     -120.2155001    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39559 E=    -119.164247567343     steps=  105 RMS= 0.78794E-02 Markov E=    -120.215500052590     t=     2403.7
guidesymopt> initial guidesym value for identity orientation=    -19.97069914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43676240    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48843392     iterations=     8 aa    -0.499425        -2.60152       -0.994391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37706584     iterations=     8 aa     -1.14451        0.481901        -2.02625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39620920     iterations=    11 aa     -3.09640        -1.20541       -0.202681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25000946     iterations=    11 aa     0.645671       -0.292756        0.940643E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54050238     iterations=    16 aa    -0.973450        0.342370        0.768961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26417615     iterations=    10 aa     -1.28419         1.60090        -1.44481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26417615     iterations=    13 aa     0.518963        -1.79208        -2.28754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84252447     iterations=    15 aa      2.05961       -0.968655E-01     1.65190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89784167     iterations=     9 aa     -1.28725        -1.18744        -1.80410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28322225     iterations=    14 aa     -1.54217         1.63118       -0.612411E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91443875     iterations=    12 aa      1.67991        0.449882        0.594189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28460168     iterations=    14 aa    -0.304169        -1.12691        -1.83003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25000946     iterations=    11 aa     0.116193       -0.815803        -1.81768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28322225     iterations=    16 aa      1.16175         2.32009        -1.17536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88922992     iterations=     9 aa    -0.992076        -1.68247        0.788308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06477207     iterations=     9 aa     -2.99396       -0.893432       -0.636901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36343940     iterations=    15 aa      2.23047        -1.74233        -1.67657    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54050238     iterations=    16 aa     0.227035         1.15689        -1.81376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13989856     iterations=    11 aa    -0.266369         1.37741       -0.668750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82554838     iterations=    13 aa      1.54892       -0.274447E-01     1.68633    
guidesymopt> BEST orientation guidesym value     -20.54050238     for aa     0.2270348079         1.156888908        -1.813757854     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2155001     RMS=    0.7879398554E-02
guidesymcheck> mean and sd:         0.5232207629        0.4614169929 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.9961248328        1.9961248328       -3.3952001720
      31        2.1727375346        2.1727375346       -3.5290599701
guidesymcheck> suggest replacing atom       31 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39560 E=     -119.2468697541 steps=   60 RMS= 0.68823E-02                               t=     2403.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39561 E=     -120.2154883234 steps=   40 RMS= 0.66312E-02                               t=     2403.8
guidesymcheck> mean and sd:         0.5052424555        0.3810306952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6501213843        3.6462462171       -3.3821143165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39562 E=    -119.259199608387     steps=  101 RMS= 0.75210E-02 Markov E=    -120.215500052590     t=     2403.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39563 E=    -120.193871568210     steps=   87 RMS= 0.58011E-02 Markov E=    -120.215500052590     t=     2403.9
guidesymopt> initial guidesym value for identity orientation=    -19.94354984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59795748    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43401862     iterations=     8 aa      2.15407        -2.03985       -0.156507    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59795748     iterations=     8 aa      1.81942        -1.13259        0.228241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37383485     iterations=    24 aa     0.865403       -0.309339        0.849202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92476182     iterations=    11 aa     -1.32547       -0.575079        0.210618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04357754     iterations=    16 aa      1.89107        0.837958        -2.24520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37383485     iterations=     9 aa     -2.39099       -0.946774         1.13106    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59795748     iterations=    12 aa    -0.828233        0.578393        0.259022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22186378     iterations=    10 aa    -0.622047E-01    -1.82704       -0.939066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41420730     iterations=     8 aa     -1.36132        0.366249        -2.31090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99696639     iterations=     8 aa     -1.66758         1.62151        -1.87379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47837929     iterations=     7 aa     -2.23536       -0.431628       -0.603072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47837929     iterations=    12 aa     0.452210        0.835903        0.612677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43401862     iterations=    10 aa    -0.177076        0.101210       -0.623222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14355948     iterations=     9 aa     0.497879       -0.548914       -0.695991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37383485     iterations=     8 aa    -0.841727       -0.974642        -2.69279    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59795748     iterations=    10 aa     0.124099         1.14738        -1.67580    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59795748     iterations=    10 aa    -0.556431        0.850202       -0.438329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41420730     iterations=    14 aa     -1.33746        0.236974        -2.16777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42810483     iterations=     7 aa    -0.327491         1.14224         1.67962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13611862     iterations=     8 aa      1.24684       -0.637392        -1.12386    
guidesymopt> BEST orientation guidesym value     -20.59795748     for aa      1.819419606        -1.132586054        0.2282409826     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1938716     RMS=    0.5801142106E-02
guidesymcheck> mean and sd:         0.5254074369        0.4183558930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8138493493        1.8138493493       -2.9017267039
guidesymcheck> mean and sd:         0.5133684628        0.4112354525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.8998226377        1.9763613266       -3.5038835744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39564 E=    -119.413366626124     steps=   75 RMS= 0.68569E-02 Markov E=    -120.193871568210     t=     2404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39565 E=    -118.270633139287     steps=  112 RMS= 0.75397E-02 Markov E=    -120.193871568210     t=     2404.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39566 E=    -120.133804603995     steps=  115 RMS= 0.74731E-02 Markov E=    -120.193871568210     t=     2404.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.87168573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01099161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83127191     iterations=    10 aa     -1.79114        0.585421       -0.661640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66029836     iterations=    10 aa      1.76272        0.429775        -1.08336    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.08625028     iterations=    14 aa     -1.82837         1.60132       -0.133360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71284663     iterations=     6 aa    -0.753373E-01    0.208670        0.811562E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64673373     iterations=     4 aa      1.51490        -1.61671         1.09005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06115022     iterations=    17 aa    -0.115560         2.42973       -0.672342    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.33573273     iterations=    17 aa    -0.978126       -0.593671         1.72387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75041450     iterations=     8 aa     0.171236E-01     2.00041        -2.18655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.53685250     iterations=     9 aa     -1.40151        0.561362        -1.40067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20839590     iterations=    23 aa     -1.13037       -0.940359         2.55636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83127191     iterations=    11 aa     -1.49163        -1.16182        0.699122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60295089     iterations=     6 aa     0.801676         1.82663        -2.38610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83127191     iterations=     6 aa      1.31422        0.112930E-02   -0.269884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01493944     iterations=    15 aa     0.498669E-01    -2.25269        0.791358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01493944     iterations=     9 aa     0.321764E-01     1.06800         1.17447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64424615     iterations=     9 aa      1.39698       -0.532528       -0.222182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06271971     iterations=    15 aa      2.24056        -1.11573        -1.34315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66029836     iterations=     9 aa      1.94912       -0.142678        -1.50549    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.33573273     iterations=    25 aa    -0.508737        0.932518        -1.21427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87452211     iterations=    20 aa     -1.18905        0.772554        0.490822    
guidesymopt> BEST orientation guidesym value     -20.33573273     for aa    -0.5087372922        0.9325175148        -1.214267291     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1338046     RMS=    0.7473098087E-02
guidesymcheck> mean and sd:         0.4775065753        0.4027503868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.7304402941        1.7304402941       -3.7538501974
guidesymcheck> mean and sd:         0.4857550162        0.4581994404 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        2.1521615555        2.3954419060       -2.8499772749
      31        2.1936561382        3.2689905368       -3.7438369716
guidesymcheck> suggest replacing atom       31 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39567 E=     -118.4614705853 steps=   73 RMS= 0.74541E-02                               t=     2404.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39568 E=     -119.4550803903 steps=   69 RMS= 0.60841E-02                               t=     2404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39569 E=    -118.554171809590     steps=  111 RMS= 0.58400E-02 Markov E=    -120.133804603995     t=     2404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39570 E=    -119.219727159281     steps=  128 RMS= 0.57040E-02 Markov E=    -120.133804603995     t=     2404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39571 E=    -120.004609271734     steps=   77 RMS= 0.75362E-02 Markov E=    -120.133804603995     t=     2404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39572 E=    -118.955614468986     steps=   65 RMS= 0.71416E-02 Markov E=    -120.133804603995     t=     2404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39573 E=    -119.761917616557     steps=  126 RMS= 0.56270E-02 Markov E=    -120.133804603995     t=     2404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39574 E=    -119.337416151049     steps=  167 RMS= 0.72086E-02 Markov E=    -120.133804603995     t=     2404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39575 E=    -119.515023514182     steps=  190 RMS= 0.59468E-02 Markov E=    -120.133804603995     t=     2404.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39576 E=    -119.612988276020     steps=  105 RMS= 0.59225E-02 Markov E=    -120.133804603995     t=     2404.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39577 E=    -120.294679891353     steps=   90 RMS= 0.74226E-02 Markov E=    -120.133804603995     t=     2404.9
guidesymopt> initial guidesym value for identity orientation=    -19.88716069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07252425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92506203     iterations=    16 aa     0.965854        0.742068       -0.423324    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.07252425     iterations=    10 aa    -0.152829        0.222755E-01    -1.10838    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32348861     iterations=     9 aa     0.900934       -0.218793         1.07196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00374526     iterations=    12 aa     0.191442        0.764929        0.553862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69916174     iterations=     7 aa     -2.30145       -0.231191E-01   -0.121432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23618620     iterations=    18 aa      1.01734        -1.93097       -0.350893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07252425     iterations=     7 aa    -0.524749         3.05409        0.221075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07252425     iterations=     7 aa      1.43946        -2.77169       -0.228867    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.32348861     iterations=    18 aa      1.02490        0.263967         1.96835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71093530     iterations=     7 aa      2.58850       -0.304658       -0.220632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71093530     iterations=    11 aa      1.48903        -2.42961       -0.754064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06268553     iterations=    12 aa    -0.502616         1.32889        0.673501E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.36037726     iterations=     7 aa    -0.763526        -1.12162         2.50686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65151859     iterations=    27 aa     0.185455       -0.820183        0.943766    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.36037726     iterations=    12 aa     0.467444        -2.32114        -1.02049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91463611     iterations=    11 aa      1.18028       -0.491104         1.33422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14260324     iterations=     9 aa      1.33809         1.40882        0.742147E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75420760     iterations=    12 aa    -0.777099       -0.965309         1.10263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21641542     iterations=    19 aa      1.05869       -0.283494        -1.80083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91463611     iterations=    13 aa     0.302301        -1.13420       -0.270422    
guidesymopt> BEST orientation guidesym value     -20.36037726     for aa     0.4674438765        -2.321136474        -1.020494787     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2946799     RMS=    0.7422568399E-02
guidesymcheck> mean and sd:         0.4885467414        0.5251597561 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        2.3729586176        2.3729586176       -3.4978481068
      54        2.7896247912        2.7896247912       -3.7128261164
guidesymcheck> suggest replacing atom       54 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39578 E=     -120.3315495477 steps=   76 RMS= 0.46156E-02                               t=     2405.0
guidesymcheck> suggest replacing atom       61 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39579 E=     -119.7726257115 steps=   74 RMS= 0.72761E-02                               t=     2405.0
guidesymcheck> mean and sd:         0.4864186528        0.4474387442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8564458051        2.0194913531       -3.4692959655
guidesymcheck> new minimum improves the energy from     -120.2946799     to     -120.3315495    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39580 E=    -119.308118493351     steps=   89 RMS= 0.70389E-02 Markov E=    -120.331549547697     t=     2405.0
guidesymopt> initial guidesym value for identity orientation=    -19.84462586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96293933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60894399     iterations=     8 aa      1.50276        -1.67530        -1.54129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86520565     iterations=    12 aa    -0.266763E-01    -2.41232        0.483146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72478855     iterations=    12 aa    -0.679095       -0.462355        -1.27450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72693550     iterations=     6 aa     -1.49336         1.26089         2.02731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63028576     iterations=    12 aa     -1.37133        0.985604       -0.609953    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29737896     iterations=    13 aa      2.06576        -1.28205        -1.53259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06746543     iterations=    12 aa    -0.174597        -1.77143       -0.578622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60894399     iterations=     7 aa     -1.24583       -0.238424       -0.321639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28844662     iterations=    15 aa    -0.566331        0.832861       -0.374854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85982605     iterations=    10 aa     -1.43040       -0.543453        -1.09750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71805496     iterations=    12 aa     -1.25322         1.45068         1.22062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85982605     iterations=    10 aa      1.54488        0.866474       -0.776307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80198085     iterations=    11 aa     -1.22916        0.829419         1.96521    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.37281362     iterations=    14 aa     -2.56354        -1.97360        -1.54007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64828744     iterations=     9 aa     0.700830         1.71537         2.20812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96293933     iterations=    18 aa     0.447427E-01   -0.209605         3.02477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76363029     iterations=    12 aa     -1.71151        0.860148        0.867269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00671467     iterations=    10 aa    -0.196508         1.09877         1.57564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90017413     iterations=    10 aa     0.148069E-01   -0.280343        -3.04808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00374040     iterations=     8 aa    -0.365994        0.597488       -0.510382    
guidesymopt> BEST orientation guidesym value     -20.37281362     for aa     -2.563537335        -1.973598415        -1.540070498     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3315495     RMS=    0.7038868003E-02
guidesymcheck> mean and sd:         0.4747318092        0.4371412984 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9806908214        1.9806908214       -3.0188279079
      61        2.1364651082        2.1364651082       -3.5932420960
guidesymcheck> suggest replacing atom       61 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39581 E=     -119.4624817551 steps=   47 RMS= 0.76172E-02                               t=     2405.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39582 E=     -120.3309615363 steps=   25 RMS= 0.75978E-02                               t=     2405.1
guidesymcheck> mean and sd:         0.4842987388        0.4264281780 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8927304250        2.0591307043       -3.8621859589
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39583 E=    -119.534893911230     steps=   83 RMS= 0.75769E-02 Markov E=    -120.331549547697     t=     2405.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39584 E=    -120.694510638510     steps=  125 RMS= 0.62626E-02 Markov E=    -120.331549547697     t=     2405.2
guidesymopt> initial guidesym value for identity orientation=    -20.14970858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92576360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24056253     iterations=    10 aa    -0.252584       -0.887268        -2.42750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29166397     iterations=    16 aa     0.563977       -0.722341       -0.283135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84481374     iterations=    19 aa      1.22951        -2.53642        0.618711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86768290     iterations=    10 aa     -1.41611        0.551371         2.34460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21012945     iterations=    25 aa     0.762004E-01    -1.10264         1.44454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85967537     iterations=     8 aa     0.208081        -1.13109        0.373860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95863391     iterations=     9 aa    -0.986798        0.973042        0.906391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25991814     iterations=    10 aa     -2.24859         1.06888        -1.20294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86768290     iterations=    10 aa     -2.60486        0.368403        -1.66851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25991814     iterations=    11 aa     -2.31882        0.381440       -0.953244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24056253     iterations=    10 aa     -2.47134        0.269235        0.401182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25991814     iterations=    21 aa      2.29647        -1.83447         1.52459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29166397     iterations=     6 aa     0.857588       -0.363372        0.658760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03125421     iterations=     9 aa     0.874073       -0.802197        0.636489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95863391     iterations=    10 aa      2.14312       -0.287954         1.56669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03125421     iterations=     8 aa      1.78156         1.61670        -1.52487    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92576360     iterations=    15 aa     0.794696         1.25328        -2.87056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26674162     iterations=    18 aa     0.981690         2.88187        0.958298E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97276880     iterations=     9 aa     -1.09209         1.41137         1.12456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76697104     iterations=     7 aa     0.868142        0.509151        -2.12713    
guidesymopt> BEST orientation guidesym value     -20.92576360     for aa    -0.7172274530E-01     1.113966047        -1.809831358     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6945106     RMS=    0.6262562961E-02
guidesymcheck> mean and sd:         0.4046348197        0.3438952473 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8491235180        1.8491235180       -3.5590345475
guidesymcheck> mean and sd:         0.4108146074        0.3632725265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.2432989870        3.0571583033       -3.5343601490
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39585 E=    -119.858404436235     steps=   95 RMS= 0.71943E-02 Markov E=    -120.694510638510     t=     2405.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39586 E=    -119.997652754442     steps=   70 RMS= 0.77920E-02 Markov E=    -120.694510638510     t=     2405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39587 E=    -120.349649504787     steps=   91 RMS= 0.63479E-02 Markov E=    -120.694510638510     t=     2405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39588 E=    -118.518995244717     steps=  121 RMS= 0.53845E-02 Markov E=    -120.694510638510     t=     2405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39589 E=    -120.694179050022     steps=   66 RMS= 0.78706E-02 Markov E=    -120.694510638510     t=     2405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39590 E=    -119.315510582215     steps=   72 RMS= 0.76849E-02 Markov E=    -120.694179050022     t=     2405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39591 E=    -120.602117215966     steps=   58 RMS= 0.77594E-02 Markov E=    -120.694179050022     t=     2405.6
guidesymopt> initial guidesym value for identity orientation=    -20.06440881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98267801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31105353     iterations=    14 aa     -2.34710        0.180784E-01    0.774776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33177003     iterations=     6 aa      1.11972       -0.795350        -1.21809    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86495039     iterations=    11 aa     -1.99464        0.417327        -1.30675    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98267801     iterations=    13 aa      2.12127         1.21158         1.07094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32096100     iterations=     8 aa    -0.881149         2.09438         1.10182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31105353     iterations=    12 aa      1.03349        0.583886         2.28765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33177003     iterations=     8 aa      1.20624        0.442977        0.438577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25942055     iterations=    13 aa    -0.853680E-02     3.04449        0.184681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11233262     iterations=    19 aa     0.126054       -0.290744         1.31561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18881002     iterations=    11 aa     0.541143        -1.11776         2.07381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33177003     iterations=     9 aa     0.203565        -2.50335         1.85561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47234306     iterations=    12 aa      1.13172         1.62797        0.266805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25324731     iterations=     7 aa     -2.49873        0.776739        -1.00174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31105353     iterations=    14 aa     0.635019       -0.661630       -0.120866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87162431     iterations=     9 aa     -2.05966        0.823990        -1.58397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90106533     iterations=    10 aa     0.732111         1.86095         1.90501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47234306     iterations=     8 aa      2.07991        0.145554       -0.876128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25942055     iterations=    15 aa     0.161404       -0.187859         3.25109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31105353     iterations=     9 aa     -2.32425        -1.00761         1.14047    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98267801     iterations=    26 aa     -1.53959        -2.39538        -1.45429    
guidesymopt> BEST orientation guidesym value     -20.98267801     for aa      2.121265862         1.211580406         1.070937715     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6021172     RMS=    0.7759363720E-02
guidesymcheck> mean and sd:         0.4024883742        0.3309640509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4323901893        1.4323901893       -3.5596055917
guidesymcheck> mean and sd:         0.4223323386        0.3946429363 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.6663208860        3.0987110753       -3.5596055917
       3        1.9835470678        3.0437725301       -3.3992093527
guidesymcheck> suggest replacing atom        3 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39592 E=     -119.5973010011 steps=   70 RMS= 0.72720E-02                               t=     2405.7
guidesymcheck> suggest replacing atom       31 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39593 E=     -118.7954978974 steps=   61 RMS= 0.69353E-02                               t=     2405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39594 E=    -119.102825860855     steps=  187 RMS= 0.57247E-02 Markov E=    -120.602117215966     t=     2405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39595 E=    -119.454123469569     steps=   99 RMS= 0.66476E-02 Markov E=    -120.602117215966     t=     2405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39596 E=    -119.514966580082     steps=   89 RMS= 0.75438E-02 Markov E=    -120.602117215966     t=     2405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39597 E=    -120.717112202027     steps=   75 RMS= 0.74348E-02 Markov E=    -120.602117215966     t=     2406.0
guidesymopt> initial guidesym value for identity orientation=    -20.10103701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96639004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96639004     iterations=     8 aa    -0.185912         1.06240        -1.63610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40016937     iterations=    13 aa     0.989444       -0.194980        0.895737    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96639004     iterations=    17 aa    -0.221850         1.04417        -1.57128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06183439     iterations=    10 aa     0.718031        -1.23957         1.05532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84899417     iterations=    15 aa     0.330664         1.08442       -0.569913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40016937     iterations=    10 aa     -2.30092       -0.242817        0.865784    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93064758     iterations=    11 aa      1.77511       -0.136968        -1.84788    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96639004     iterations=    11 aa      1.48667         2.30014         1.40383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15353650     iterations=     8 aa      2.97797        0.415988       -0.426728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96639004     iterations=     8 aa    -0.243401        -2.50048        -1.18562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32609882     iterations=    14 aa     0.913248E-01   -0.192240         2.48653    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28667058     iterations=    15 aa     0.653426        0.474352       -0.407941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24975408     iterations=     7 aa      1.81958         1.38904       -0.207416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93556438     iterations=     9 aa     -1.04172         1.35918         2.23586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32609882     iterations=    11 aa     -2.18036        -2.48096       -0.220084E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32609882     iterations=    12 aa     -3.24654        0.113493        0.189541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06183439     iterations=     9 aa      2.41261       -0.176722        -1.93799    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96639004     iterations=    15 aa      1.12077        -1.96318       -0.605470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84899417     iterations=    11 aa      1.28393        -1.68431        0.776896    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96639004     iterations=    26 aa     0.471315        -2.31840       -0.926410    
guidesymopt> BEST orientation guidesym value     -20.96639004     for aa    -0.2434010197        -2.500477862        -1.185618013     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7171122     RMS=    0.7434802994E-02
guidesymcheck> mean and sd:         0.3945028520        0.3035184792 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4223930106        0.3847828267 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.5902809496        2.8834204252       -3.5442583953
       3        1.9521303713        3.0950778009       -3.2593454748
guidesymcheck> suggest replacing atom        3 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39598 E=     -119.5988047178 steps=   65 RMS= 0.69036E-02                               t=     2406.1
guidesymcheck> suggest replacing atom       31 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39599 E=     -119.7655804078 steps=  103 RMS= 0.59506E-02                               t=     2406.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39600 E=    -118.822013200350     steps=   89 RMS= 0.65073E-02 Markov E=    -120.717112202027     t=     2406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39601 E=    -119.637953564651     steps=   91 RMS= 0.67541E-02 Markov E=    -120.717112202027     t=     2406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39602 E=    -120.780763825470     steps=  119 RMS= 0.66706E-02 Markov E=    -120.717112202027     t=     2406.3
guidesymopt> initial guidesym value for identity orientation=    -20.09052150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88191104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76332997     iterations=    11 aa     0.722361        0.591227        -1.82272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79154824     iterations=     6 aa     -1.33131        0.642233         2.14744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97686701     iterations=    14 aa     0.375377        -1.21735        0.856482    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79154824     iterations=     8 aa     0.838521        -1.87596        0.700203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79154824     iterations=     8 aa     -2.35179       -0.414000        -1.48879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22509611     iterations=    15 aa     0.966716         1.40163         2.80322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97428985     iterations=     8 aa    -0.454025E-01     1.32942       -0.407910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34261569     iterations=    20 aa     0.903825         1.05778         1.30172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97428985     iterations=     9 aa    -0.831670         1.06186        0.661757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27265095     iterations=    15 aa     -2.19401        -1.30545         1.18047    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88191104     iterations=    10 aa     -1.02567        -2.46966        -1.37987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13308015     iterations=    12 aa     -2.30127         1.06740        -1.35714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38919534     iterations=     9 aa     0.156327       -0.173078         3.13468    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88191104     iterations=    10 aa     -1.00306       -0.545590         1.88361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27265095     iterations=    17 aa     0.866449E-01    -1.02638        -1.52736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97686701     iterations=    15 aa     0.959749        -1.02865         1.61785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97686701     iterations=     8 aa     -1.39889       -0.435294        -1.82709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92990673     iterations=    27 aa     -1.57728       -0.772181       -0.700769    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88191104     iterations=    10 aa      1.94194       -0.993529        0.730971E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38919534     iterations=    10 aa     0.813982         2.90168        0.119787    
guidesymopt> BEST orientation guidesym value     -20.88191104     for aa     -1.025668839        -2.469655186        -1.379873889     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7807638     RMS=    0.6670619497E-02
guidesymcheck> mean and sd:         0.4195696463        0.3295883811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6845860596        1.6845860596       -3.4603788131
guidesymcheck> mean and sd:         0.4456386321        0.3893094799 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0293017011        3.0772957105       -3.4787387119
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39603 E=    -120.625553528054     steps=   88 RMS= 0.63663E-02 Markov E=    -120.780763825470     t=     2406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39604 E=    -120.078061976959     steps=  120 RMS= 0.76203E-02 Markov E=    -120.780763825470     t=     2406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39605 E=    -119.681076002404     steps=   89 RMS= 0.54005E-02 Markov E=    -120.780763825470     t=     2406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39606 E=    -119.189824930151     steps=  133 RMS= 0.79706E-02 Markov E=    -120.780763825470     t=     2406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39607 E=    -120.331858816948     steps=  124 RMS= 0.79256E-02 Markov E=    -120.780763825470     t=     2406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39608 E=    -118.550001632306     steps=   61 RMS= 0.69467E-02 Markov E=    -120.780763825470     t=     2406.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39609 E=    -120.582915798192     steps=  117 RMS= 0.70745E-02 Markov E=    -120.780763825470     t=     2406.7
guidesymopt> initial guidesym value for identity orientation=    -20.16178131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71386693    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00322990     iterations=    21 aa     -1.88772       -0.106318        -1.95140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29670518     iterations=     9 aa     0.934141        0.715670         2.38126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05106209     iterations=     7 aa      1.61399       -0.679042         1.84973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30120359     iterations=    12 aa    -0.257280        -1.39150        0.467034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23305467     iterations=     8 aa      2.39972        -1.22770        -1.46326    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71386693     iterations=    11 aa      1.15868         2.63286         1.61070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38733772     iterations=     9 aa     0.569461       -0.270712        0.210593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00098018     iterations=    10 aa     -1.50990        -1.39966        -1.60472    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01859023     iterations=     8 aa     0.115039         1.44073         1.51636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00285083     iterations=     8 aa     -1.01853        0.671901        -1.43247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24191879     iterations=     9 aa     -1.33712        -1.86420       -0.216062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05106209     iterations=    17 aa    -0.851551E-01     1.70551        0.728777E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05106209     iterations=    12 aa     -2.29190        0.165563         1.99888    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71386693     iterations=    14 aa     0.580944        -2.15967       -0.850916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30941239     iterations=    14 aa     -2.46611        -2.23282       -0.487395E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18052913     iterations=    20 aa     0.770213       -0.400372        0.756626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42548476     iterations=    10 aa    -0.434128       -0.800300        0.633179    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71386693     iterations=    18 aa     -1.03326        0.208551        0.677892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29670518     iterations=    14 aa     0.453838       -0.791285       -0.750073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24191879     iterations=     8 aa      1.17897       -0.410483        -2.72465    
guidesymopt> BEST orientation guidesym value     -20.71386693     for aa     0.5809443117        -2.159673549       -0.8509162904     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5829158     RMS=    0.7074484632E-02
guidesymcheck> mean and sd:         0.4590818086        0.4029721764 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.7779349705        1.7779349705       -3.5072600518
      15        1.8253694858        1.8253694858       -3.5319316506
guidesymcheck> suggest replacing atom       15 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39610 E=     -119.8375319274 steps=  109 RMS= 0.74702E-02                               t=     2406.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39611 E=     -119.8931489168 steps=   54 RMS= 0.69488E-02                               t=     2406.9
guidesymcheck> mean and sd:         0.4775791229        0.5117631684 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.1133870258        3.8913219963       -3.0663868335
      15        3.1002135886        4.9255830743       -3.6678082975
guidesymcheck> suggest replacing atom       15 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39612 E=     -120.2037883403 steps=  101 RMS= 0.47623E-02                               t=     2406.9
guidesymcheck> suggest replacing atom       31 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39613 E=     -119.3043211592 steps=   76 RMS= 0.75232E-02                               t=     2407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39614 E=    -120.040142497621     steps=  109 RMS= 0.71491E-02 Markov E=    -120.582915798192     t=     2407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39615 E=    -120.293324259367     steps=   69 RMS= 0.59817E-02 Markov E=    -120.582915798192     t=     2407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39616 E=    -120.622038537218     steps=   74 RMS= 0.78892E-02 Markov E=    -120.582915798192     t=     2407.1
guidesymopt> initial guidesym value for identity orientation=    -20.09556866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17482180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00117472     iterations=    16 aa    -0.871173        -2.03908         1.20091    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20404340     iterations=    10 aa     -2.19145         1.07839        -1.41041    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44506868     iterations=    20 aa    -0.607170        0.752410       -0.304280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98910423     iterations=     7 aa     0.468861        0.554721        0.570696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98910423     iterations=    11 aa     -2.05031        -1.29611       -0.635598E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16422440     iterations=    16 aa      1.03397        -1.26639         1.84072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98910423     iterations=    13 aa     0.371834        0.642914        0.909192    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44506868     iterations=    18 aa    -0.928464        0.329997        0.708781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30654573     iterations=    18 aa     -2.05633        -1.96170        0.993998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02036097     iterations=     8 aa     0.651871        0.589351         1.86607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99864001     iterations=    15 aa     0.496076         1.61481         1.70817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22191993     iterations=     6 aa      2.96804       -0.907245E-02   -0.530825E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80030423     iterations=     7 aa      1.62532        -2.24329       -0.754640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70293866     iterations=     6 aa     0.740062        -2.58021        -1.40867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28087706     iterations=    17 aa     0.995131        0.837600E-01     1.41483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20404340     iterations=    13 aa     -2.12409       -0.325577       -0.787465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99864001     iterations=     8 aa      1.44169       -0.113098       -0.458778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43429491     iterations=    21 aa    -0.861503         2.42622         1.13070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28087706     iterations=    14 aa     0.541971E-01    -1.01591        -1.54434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83368371     iterations=    15 aa      2.08003        0.323043         2.04044    
guidesymopt> BEST orientation guidesym value     -20.44506868     for aa    -0.6071702715        0.7524103605       -0.3042804719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6220385     RMS=    0.7889222427E-02
guidesymcheck> mean and sd:         0.5029456386        0.3790044719 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4805651132        0.3393976024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39617 E=    -120.668587550728     steps=   85 RMS= 0.78245E-02 Markov E=    -120.622038537218     t=     2407.2
guidesymopt> initial guidesym value for identity orientation=    -20.09475260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45695032    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55259175     iterations=    11 aa      1.84118        -1.11543        0.190185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22913606     iterations=     7 aa      2.27005        -1.10752        -1.98330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34957102     iterations=    13 aa      1.74397        0.224415        0.299497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22913606     iterations=    10 aa      1.28460         1.31867       -0.530175    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55259175     iterations=    14 aa      1.69422        -1.31903        0.543023E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45695032     iterations=    13 aa     0.119649         3.07708        0.361843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29927570     iterations=    10 aa     0.545322        0.526847        0.506993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04552350     iterations=     9 aa     0.384625        -2.56735         1.69481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29927570     iterations=    10 aa     -2.44589        0.495991       -0.634082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91983047     iterations=     9 aa      1.45425         1.36907        0.658473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11724340     iterations=    14 aa    -0.599000         1.25497       -0.535917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39914124     iterations=    24 aa    -0.699801E-01     2.25227        0.694494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23842916     iterations=     6 aa    -0.297577        -1.20056        0.442254E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08977504     iterations=    11 aa      1.09725         1.38668         1.03883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47853084     iterations=    12 aa     0.333689E-01   -0.771724        -1.76864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47853084     iterations=    18 aa     -2.53088       -0.685929        0.697528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22913606     iterations=     8 aa     -1.25493       -0.677427        -1.13793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39914124     iterations=    15 aa    -0.955743       -0.389752        -1.09015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45695032     iterations=    13 aa      2.82849        0.662291        0.328610E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39914124     iterations=    15 aa    -0.459237         2.26326        0.869678    
guidesymopt> BEST orientation guidesym value     -20.55259175     for aa      1.694221818        -1.319028883        0.5430226708E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6685876     RMS=    0.7824456474E-02
guidesymcheck> mean and sd:         0.4794777606        0.4408687688 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        2.1264439874        2.1264439874       -3.4836090575
      31        2.3291812727        2.3291812727       -3.1881662536
guidesymcheck> suggest replacing atom       31 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39618 E=     -120.0285408350 steps=   52 RMS= 0.46573E-02                               t=     2407.3
guidesymcheck> suggest replacing atom       61 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39619 E=     -119.5672319129 steps=   72 RMS= 0.63701E-02                               t=     2407.3
guidesymcheck> mean and sd:         0.5031063413        0.4863956141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.6807499662        2.7766013290       -3.2306881191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39620 E=    -120.264822427431     steps=   95 RMS= 0.68426E-02 Markov E=    -120.668587550728     t=     2407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39621 E=    -120.668071254141     steps=   74 RMS= 0.61065E-02 Markov E=    -120.668587550728     t=     2407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39622 E=    -119.709946913938     steps=  122 RMS= 0.55574E-02 Markov E=    -120.668071254141     t=     2407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39623 E=    -120.031411960249     steps=   67 RMS= 0.49442E-02 Markov E=    -120.668071254141     t=     2407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39624 E=    -120.107014033947     steps=   83 RMS= 0.49764E-02 Markov E=    -120.668071254141     t=     2407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39625 E=    -119.082290995177     steps=  112 RMS= 0.70328E-02 Markov E=    -120.668071254141     t=     2407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39626 E=    -119.800499838706     steps=   72 RMS= 0.67012E-02 Markov E=    -120.668071254141     t=     2407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39627 E=    -119.989592360877     steps=   93 RMS= 0.72407E-02 Markov E=    -120.668071254141     t=     2407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39628 E=    -118.950907164108     steps=  159 RMS= 0.58433E-02 Markov E=    -120.668071254141     t=     2407.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39629 E=    -118.837736364329     steps=  122 RMS= 0.73891E-02 Markov E=    -120.668071254141     t=     2407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39630 E=    -120.657101429657     steps=  103 RMS= 0.79643E-02 Markov E=    -120.668071254141     t=     2407.9
guidesymopt> initial guidesym value for identity orientation=    -20.17769535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43839175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27463625     iterations=    18 aa     -1.08870        -1.25099       -0.678845    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45596598     iterations=    13 aa    -0.210900       -0.628807E-02   -0.390998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43839175     iterations=    12 aa     -2.51297        0.705006E-01   -0.859108    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48562706     iterations=    16 aa    -0.192327         2.36325        0.936225    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23065343     iterations=     7 aa      1.08488        0.290492        0.130726    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50969709     iterations=    15 aa     -1.26539         1.36553       -0.160364E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23065343     iterations=     8 aa      1.12730        0.153735E-01   -0.311929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45596598     iterations=    15 aa     -2.77491         1.74904        0.244761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30385686     iterations=    12 aa      1.28623         2.48745        -1.02453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48562706     iterations=    12 aa     0.515012        -1.10134         2.23495    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50969709     iterations=    12 aa    -0.274602         1.93164       -0.841273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14316669     iterations=    29 aa     -1.40218        0.831066        -1.16930    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59020443     iterations=     8 aa     0.753123       -0.111989        -1.22131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23610886     iterations=    16 aa    -0.470266       -0.654798         2.75070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09196629     iterations=     7 aa     -2.32158         1.56630        0.112571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23065343     iterations=     7 aa     0.199695         1.41778         2.15648    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59452684     iterations=    17 aa     0.356445         2.30030       -0.818910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17506176     iterations=    19 aa     0.765757        0.847043       -0.238858    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84575489     iterations=    20 aa    -0.774356        0.572602        0.148528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94867663     iterations=    10 aa    -0.699686         1.10965        -2.10181    
guidesymopt> BEST orientation guidesym value     -20.84575489     for aa    -0.7743562820        0.5726024132        0.1485283150     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6571014     RMS=    0.7964294009E-02
guidesymcheck> mean and sd:         0.4568029753        0.3793814954 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.8332535977        1.8332535977       -3.7344922670
guidesymcheck> mean and sd:         0.4233651553        0.3074143320 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39631 E=    -119.711702360691     steps=  119 RMS= 0.50263E-02 Markov E=    -120.657101429657     t=     2408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39632 E=    -119.951978682249     steps=   62 RMS= 0.64911E-02 Markov E=    -120.657101429657     t=     2408.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39633 E=    -119.561412118955     steps=   73 RMS= 0.78230E-02 Markov E=    -120.657101429657     t=     2408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39634 E=    -119.528205217971     steps=  119 RMS= 0.62554E-02 Markov E=    -120.657101429657     t=     2408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39635 E=    -120.658333270802     steps=   56 RMS= 0.70505E-02 Markov E=    -120.657101429657     t=     2408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39636 E=    -120.709251872719     steps=  164 RMS= 0.57601E-02 Markov E=    -120.658333270802     t=     2408.3
guidesymopt> initial guidesym value for identity orientation=    -20.13302036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43506216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36787559     iterations=    13 aa     -2.49967       -0.563017E-01   -0.800537    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43506216     iterations=    30 aa    -0.134116E-02    0.387715        -3.40632    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81270915     iterations=    10 aa      2.32671        0.631513         1.10159    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81270915     iterations=    14 aa      2.32201        0.215280        0.939390    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43506216     iterations=    12 aa    -0.979587E-01   -0.253537         2.09832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14426364     iterations=     8 aa      2.12677       -0.140450        -1.58559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11267009     iterations=     9 aa     0.242403         1.91919       -0.686106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36787559     iterations=     9 aa     0.524405        0.605859       -0.422903E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95510363     iterations=    16 aa    -0.951098E-01   -0.483269       -0.517675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22822142     iterations=    17 aa     0.826675        -1.43136         1.04691    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81270915     iterations=    10 aa     -1.03972        -2.30163        -1.27078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05041807     iterations=    16 aa      1.18278        0.329351         1.03131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26380159     iterations=     8 aa      1.25142         1.45330        -1.06792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17959358     iterations=     9 aa     0.461830       -0.522411       -0.448455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28325947     iterations=     8 aa      1.74418        0.131003        0.256771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53181754     iterations=     7 aa    -0.860350       -0.399229       -0.713417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25217521     iterations=    12 aa     0.490246         1.73754        0.496725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28325947     iterations=     6 aa      1.17862         1.62407         1.45961    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81270915     iterations=    10 aa      1.44612         2.63988         1.55106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48419314     iterations=     7 aa      1.02576        0.135357E-01     1.67328    
guidesymopt> BEST orientation guidesym value     -20.81270915     for aa      1.446116414         2.639881199         1.551064939     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7092519     RMS=    0.5760124781E-02
guidesymcheck> mean and sd:         0.4521800113        0.3809125546 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4819313136        0.4234865780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39637 E=    -120.652744092576     steps=  117 RMS= 0.67803E-02 Markov E=    -120.709251872719     t=     2408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39638 E=    -118.704218992674     steps=   99 RMS= 0.79004E-02 Markov E=    -120.709251872719     t=     2408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39639 E=    -119.943085957233     steps=  126 RMS= 0.52577E-02 Markov E=    -120.709251872719     t=     2408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39640 E=    -119.323796682678     steps=   91 RMS= 0.77469E-02 Markov E=    -120.709251872719     t=     2408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39641 E=    -119.579960864343     steps=   83 RMS= 0.67717E-02 Markov E=    -120.709251872719     t=     2408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39642 E=    -120.438027792609     steps=   91 RMS= 0.74252E-02 Markov E=    -120.709251872719     t=     2408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39643 E=    -119.445630163252     steps=   86 RMS= 0.68353E-02 Markov E=    -120.709251872719     t=     2408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39644 E=    -119.826499082689     steps=   69 RMS= 0.56655E-02 Markov E=    -120.709251872719     t=     2408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39645 E=    -120.373551611578     steps=   98 RMS= 0.67968E-02 Markov E=    -120.709251872719     t=     2408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39646 E=    -120.088491019197     steps=  118 RMS= 0.79151E-02 Markov E=    -120.709251872719     t=     2408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39647 E=    -120.457460757727     steps=   99 RMS= 0.66893E-02 Markov E=    -120.709251872719     t=     2409.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39648 E=    -120.646646667059     steps=   85 RMS= 0.75685E-02 Markov E=    -120.709251872719     t=     2409.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39649 E=    -118.792114797665     steps=   99 RMS= 0.67731E-02 Markov E=    -120.709251872719     t=     2409.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39650 E=    -120.749339629116     steps=   87 RMS= 0.75313E-02 Markov E=    -120.709251872719     t=     2409.1
guidesymopt> initial guidesym value for identity orientation=    -20.05952599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54551139    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54551139     iterations=    10 aa      2.02423        -1.92455        -1.46357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34516948     iterations=    15 aa      2.80665        -1.37760         1.28103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96099407     iterations=     9 aa     -2.50907        -1.01280       -0.883235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28421036     iterations=     7 aa    -0.470636         2.66189       -0.887434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24437643     iterations=    10 aa      1.36898       -0.627853E-01    -1.70179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36427227     iterations=     8 aa      1.06699        -1.65043        -1.25576    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55766778     iterations=    10 aa     -2.10892        0.853828        0.546872    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55766778     iterations=    14 aa      1.05882        0.378630E-01     1.69946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36427227     iterations=    12 aa     0.652417         2.16422         1.81072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54551139     iterations=    14 aa      2.16260        -1.61428        -1.40622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41740185     iterations=    14 aa     0.155017         1.11835         1.71060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54551139     iterations=    17 aa    -0.814889E-01    -1.03279         1.22578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16080451     iterations=     9 aa    -0.773263        -1.84061         1.69854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45386359     iterations=    10 aa    -0.193982        0.248120        -2.38404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54551139     iterations=    11 aa      2.15687        -1.62908        -1.40928    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80508740     iterations=    25 aa    -0.934759E-01     1.02417        -1.30924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29640980     iterations=     9 aa     -1.09976         1.34496         1.25509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29640980     iterations=     9 aa     -1.22416        -1.12697        -1.07440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29640980     iterations=     6 aa      1.31518        -1.19233         1.48356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96699964     iterations=     6 aa    -0.883868        -1.67943        -1.67904    
guidesymopt> BEST orientation guidesym value     -20.80508740     for aa    -0.9347591991E-01     1.024168175        -1.309239353     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7493396     RMS=    0.7531315830E-02
guidesymcheck> mean and sd:         0.4910712035        0.4322787015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9243896900        1.9243896900       -3.5384287909
guidesymcheck> mean and sd:         0.4354185011        0.3359973132 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39651 E=    -119.183122530638     steps=   96 RMS= 0.48833E-02 Markov E=    -120.749339629116     t=     2409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39652 E=    -120.518984363217     steps=   73 RMS= 0.75212E-02 Markov E=    -120.749339629116     t=     2409.2
guidesymopt> initial guidesym value for identity orientation=    -20.22134020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63310657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38458384     iterations=     9 aa     -1.24953       -0.277913        0.663343    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30469848     iterations=     8 aa     0.980470E-01     1.36327        0.393968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98011585     iterations=    12 aa     -1.07083         1.75762       -0.954035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38458384     iterations=     6 aa      1.41950        -1.37268       -0.810282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38458384     iterations=    10 aa      1.85256        0.575349        0.630911    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63926904     iterations=     8 aa     -1.14957       -0.357629         2.00475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59308499     iterations=     7 aa      1.14993        0.429318         2.22400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35966597     iterations=    12 aa     -1.58997         1.06488         1.32422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01930800     iterations=    11 aa     -1.63726        -1.43127        -1.96913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38458384     iterations=     9 aa      1.59109        -1.09961       -0.595064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63310657     iterations=     9 aa    -0.592329       -0.692534       -0.105179E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38458384     iterations=    15 aa    -0.274277         1.55516        -2.05860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27331184     iterations=    11 aa      2.00779        0.735800        -1.34352    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63926904     iterations=    16 aa      2.19924       -0.432062        0.696177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41717468     iterations=    16 aa      2.78057        0.163075       -0.310493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30469848     iterations=     9 aa     -2.25300        0.222994        -1.78420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33053185     iterations=    10 aa    -0.698678         1.29503         1.92283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41717468     iterations=    12 aa     0.931261E-02   -0.472776         1.88496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14055995     iterations=     8 aa      2.17429       -0.919344         1.01846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38458384     iterations=    14 aa     -1.22797       -0.425434        0.859634    
guidesymopt> BEST orientation guidesym value     -20.63926904     for aa      2.199240543       -0.4320617214        0.6961772614     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5189844     RMS=    0.7521236698E-02
guidesymcheck> mean and sd:         0.4821424448        0.3378236092 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5297819657        0.4808947422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.1338322597        4.3476196718       -3.4819505967
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39653 E=    -120.902330268150     steps=   85 RMS= 0.69668E-02 Markov E=    -120.518984363217     t=     2409.3
guidesymopt> initial guidesym value for identity orientation=    -20.17987015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71679172    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13223214     iterations=     9 aa     0.531119       -0.742603E-01    -1.75397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62647327     iterations=    12 aa     0.318291        -1.00751         1.85371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51150524     iterations=    10 aa      1.08428        0.314345         1.76004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62647327     iterations=    11 aa     0.700739         2.16733        0.413214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42043838     iterations=    14 aa     0.276788        -2.26380       -0.395427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27518543     iterations=    16 aa     -1.16608        -1.84125        0.969343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33751720     iterations=    10 aa      1.83854       -0.455233       -0.492778E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71679172     iterations=    18 aa    -0.746076        0.653684        0.132846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62647327     iterations=    11 aa    -0.488298       -0.755134        0.233392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22057211     iterations=     9 aa    -0.692134        -1.28526       -0.896844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50530928     iterations=    17 aa     0.743093        0.356253         2.05486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51150524     iterations=    10 aa     0.906766         1.19112         2.83199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08333970     iterations=     5 aa     -1.38120         1.42475       -0.718773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19324897     iterations=     8 aa    -0.196309       -0.621073         1.55548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26294557     iterations=    14 aa    -0.399295E-01   -0.275062         1.02119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23089062     iterations=     7 aa     -1.44731       -0.672698        0.531925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51150524     iterations=    12 aa     -2.28142       -0.274909E-01    0.774294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44706244     iterations=    17 aa     0.932814       -0.591950        0.727006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50530928     iterations=    21 aa     -2.26199        0.997113        0.185544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36198831     iterations=    12 aa     0.962715       -0.148529        -1.77183    
guidesymopt> BEST orientation guidesym value     -20.71679172     for aa    -0.1413587298E-01     1.087123200        -1.394127955     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9023303     RMS=    0.6966844033E-02
guidesymcheck> mean and sd:         0.4746725457        0.3365031350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.9337300606        1.9337300606       -3.3222075911
guidesymcheck> mean and sd:         0.4473059675        0.2731866924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.2829017742        1.6076646227       -3.7796264107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39654 E=    -120.908068398447     steps=   81 RMS= 0.64911E-02 Markov E=    -120.902330268150     t=     2409.4
guidesymopt> initial guidesym value for identity orientation=    -20.33042586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68136370    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68136370     iterations=    24 aa    -0.117569        -1.11730        -1.62800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65028750     iterations=    19 aa    -0.119011        -1.00226        -1.52747    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68136370     iterations=    13 aa     0.610810E-01    -1.07503        -1.33937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63093383     iterations=    17 aa     0.286134        -1.16459         2.12669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10756752     iterations=    12 aa     -1.95655       -0.138693       -0.292327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49680268     iterations=    18 aa     0.969316       -0.331338        -2.11531    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84985022     iterations=    13 aa    -0.969689E-01    -2.29427       -0.887336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68136370     iterations=    11 aa     0.460472       -0.892542       -0.577969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68136370     iterations=    13 aa     -1.36710         1.66611       -0.121317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68136370     iterations=    18 aa     -2.32959       -0.565530         1.09933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31023280     iterations=     9 aa      1.21885         1.51963        0.111809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47162370     iterations=     9 aa    -0.402962E-01     1.25300         1.28868    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84985022     iterations=    12 aa     -1.15094       -0.682907         2.41414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68958970     iterations=     7 aa      1.40273         1.73971       -0.123020E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49244095     iterations=     8 aa      1.84390         2.22543       -0.378764E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12859680     iterations=     8 aa     -2.47180         1.32673        0.891589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95727343     iterations=     8 aa      1.73467       -0.950500         2.28263    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84985022     iterations=    10 aa    -0.263708E-01     1.07845        -1.32638    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84985022     iterations=    11 aa     -1.89235        -1.95681        -1.47178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68136370     iterations=     8 aa      1.13724        0.325328         1.91157    
guidesymopt> BEST orientation guidesym value     -20.84985022     for aa    -0.2637082965E-01     1.078454621        -1.326375609     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9080684     RMS=    0.6491131123E-02
guidesymcheck> mean and sd:         0.4985699030        0.4644130616 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        2.1165761649        2.1165761649       -3.7746960662
      12        2.3917466769        2.3917466769       -3.5517355075
guidesymcheck> suggest replacing atom       12 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39655 E=     -120.5428542471 steps=   85 RMS= 0.61054E-02                               t=     2409.5
guidesymcheck> suggest replacing atom       46 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39656 E=     -119.3741804994 steps=   65 RMS= 0.64382E-02                               t=     2409.5
guidesymcheck> mean and sd:         0.4423485210        0.3745761089 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.2858320254        2.3101140298       -3.3675201104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39657 E=    -119.374197541989     steps=   61 RMS= 0.76955E-02 Markov E=    -120.908068398447     t=     2409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39658 E=    -120.571569101259     steps=   71 RMS= 0.75782E-02 Markov E=    -120.908068398447     t=     2409.6
guidesymopt> initial guidesym value for identity orientation=    -20.13524731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37386283    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60728326     iterations=    16 aa      2.30199        -1.45167        -1.35684    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60637687     iterations=    19 aa     0.966835       -0.371094        0.770823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59268484     iterations=    11 aa    -0.631062E-02    -1.02836         1.69137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45521413     iterations=    16 aa     0.869142        0.351006       -0.543728    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60728326     iterations=    17 aa      1.59141         1.54082       -0.140265    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60728326     iterations=    12 aa      1.39515         1.71594       -0.848335E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60637687     iterations=    14 aa     0.920610       -0.450308        0.610000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37386283     iterations=     8 aa     0.929309        -2.82090        0.730044E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60637687     iterations=    12 aa     0.588896       -0.822055       -0.292579    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77647979     iterations=     9 aa      1.44707        -1.62420       -0.142756E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56311842     iterations=    22 aa    -0.511489       -0.967641        -2.44670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16979220     iterations=    12 aa     -2.18030       -0.738084        -1.03546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37386283     iterations=     8 aa     0.169109        0.123446        -1.95155    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00993779     iterations=    15 aa    -0.954825         1.22256         1.46354    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77647979     iterations=    22 aa    -0.457120        0.862330       -0.465425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38954855     iterations=    10 aa     -2.48743       -0.225666         2.04085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60728326     iterations=    10 aa      1.43154         1.68594       -0.321437E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60637687     iterations=     9 aa    -0.376401E-01    -1.11790        -1.47785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60637687     iterations=     7 aa    -0.224336E-01    -1.11439        -1.45377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45521413     iterations=     9 aa     0.898220        0.291097       -0.673963    
guidesymopt> BEST orientation guidesym value     -20.77647979     for aa      1.447071472        -1.624204581       -0.1427564893E-01 acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5715691     RMS=    0.7578229368E-02
guidesymcheck> mean and sd:         0.4709804283        0.3721003676 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.5907811575        1.5907811575       -3.4537937912
      31        1.8736175971        1.8736175971       -3.5633824210
guidesymcheck> suggest replacing atom       31 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39659 E=     -119.4450146856 steps=   80 RMS= 0.66880E-02                               t=     2409.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39660 E=     -119.9796040316 steps=   71 RMS= 0.62619E-02                               t=     2409.7
guidesymcheck> mean and sd:         0.4903530501        0.4071581246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.1386252145        2.1897388551       -3.7183378823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39661 E=    -119.184920161644     steps=   81 RMS= 0.78203E-02 Markov E=    -120.571569101259     t=     2409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39662 E=    -119.951373484422     steps=  113 RMS= 0.65154E-02 Markov E=    -120.571569101259     t=     2409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39663 E=    -121.011947654875     steps=   78 RMS= 0.66745E-02 Markov E=    -120.571569101259     t=     2409.9
guidesymopt> initial guidesym value for identity orientation=    -20.21864790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33809791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08165872     iterations=    12 aa     0.574916        0.430436       -0.962941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24759024     iterations=    15 aa     0.463965        -1.87181        0.153934    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60111397     iterations=    19 aa     -1.03520        -1.10049        -2.64016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41668523     iterations=    11 aa    -0.388194       -0.824882        0.489242    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06737596     iterations=     8 aa     0.817960E-02   -0.706247        0.379364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99093412     iterations=    10 aa      1.44218        -1.06084        -1.45882    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89823127     iterations=    19 aa    -0.581250        0.750945       -0.860212E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60111397     iterations=    22 aa     -1.63311         1.33166        0.153901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33809791     iterations=     8 aa    -0.119449        0.176543        -1.80628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39738603     iterations=    12 aa    -0.841274        0.821732         2.82172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32159009     iterations=    11 aa     0.829530         1.36663       -0.686272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60111397     iterations=     8 aa     0.662123       -0.800511       -0.122602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53493529     iterations=    16 aa     -1.04242         1.14952         2.94391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13994751     iterations=     7 aa     -1.57450        0.561652       -0.631745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24494191     iterations=    14 aa    -0.206094        -2.17643         2.29381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60111397     iterations=    10 aa     0.935659       -0.489171        0.599765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27248442     iterations=     7 aa    -0.510718        0.468173       -0.581742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53493529     iterations=    11 aa     0.553001        -2.43498         1.20145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53191654     iterations=    15 aa      1.22496        -1.08264         3.14174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60111397     iterations=    15 aa      2.34830         1.63905        -1.61794    
guidesymopt> BEST orientation guidesym value     -20.89823127     for aa    -0.5812496072        0.7509454056       -0.8602120316E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0119477     RMS=    0.6674492273E-02
guidesymcheck> mean and sd:         0.4526535529        0.3711966600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.8579097117        1.8579097117       -3.7366686903
guidesymcheck> mean and sd:         0.4441094455        0.3721014165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.1659562103        2.2890503590       -3.5095987626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39664 E=    -121.012515722595     steps=   66 RMS= 0.76497E-02 Markov E=    -121.011947654875     t=     2410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39665 E=    -120.387363103949     steps=   94 RMS= 0.71714E-02 Markov E=    -121.012515722595     t=     2410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39666 E=    -121.012453296358     steps=   74 RMS= 0.65209E-02 Markov E=    -121.012515722595     t=     2410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39667 E=    -121.012878596558     steps=   78 RMS= 0.76252E-02 Markov E=    -121.012453296358     t=     2410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39668 E=    -119.789619594504     steps=   95 RMS= 0.76205E-02 Markov E=    -121.012878596558     t=     2410.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39669 E=    -119.408574176413     steps=   93 RMS= 0.65949E-02 Markov E=    -121.012878596558     t=     2410.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39670 E=    -119.772316694220     steps=   72 RMS= 0.62010E-02 Markov E=    -121.012878596558     t=     2410.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39671 E=    -121.013176753163     steps=   64 RMS= 0.51016E-02 Markov E=    -121.012878596558     t=     2410.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39672 E=    -119.223983685372     steps=  110 RMS= 0.67375E-02 Markov E=    -121.013176753163     t=     2410.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39673 E=    -119.645466028074     steps=  123 RMS= 0.64721E-02 Markov E=    -121.013176753163     t=     2410.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39674 E=    -120.172246858343     steps=  127 RMS= 0.74809E-02 Markov E=    -121.013176753163     t=     2410.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39675 E=    -120.487913886038     steps=   96 RMS= 0.75444E-02 Markov E=    -121.013176753163     t=     2410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39676 E=    -121.013047313217     steps=   56 RMS= 0.60814E-02 Markov E=    -121.013176753163     t=     2410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39677 E=    -119.963561019748     steps=  120 RMS= 0.57490E-02 Markov E=    -121.013047313217     t=     2410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39678 E=    -120.850378661278     steps=   72 RMS= 0.74146E-02 Markov E=    -121.013047313217     t=     2410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39679 E=    -120.083197260538     steps=  137 RMS= 0.60487E-02 Markov E=    -121.013047313217     t=     2410.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39680 E=    -120.216527447388     steps=  127 RMS= 0.70727E-02 Markov E=    -121.013047313217     t=     2410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39681 E=    -121.013088788278     steps=   64 RMS= 0.50068E-02 Markov E=    -121.013047313217     t=     2410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39682 E=    -121.000877254371     steps=   86 RMS= 0.74927E-02 Markov E=    -121.013088788278     t=     2410.9
guidesymopt> initial guidesym value for identity orientation=    -20.35599800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52757344    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00411650     iterations=    27 aa      2.37168         1.07359         1.26794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11102180     iterations=     7 aa     -2.53360       -0.752017       -0.604237    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00411650     iterations=    15 aa     -1.92815        -1.93884        -1.37840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37650788     iterations=     7 aa    -0.829861        -1.82661       -0.678140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52604883     iterations=    18 aa     -1.06992        0.115790        -1.74254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57450934     iterations=    13 aa    -0.986910        0.703225        -3.00428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43522258     iterations=    17 aa     -2.49485       -0.483788         2.47710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25912343     iterations=    18 aa     -1.99067         2.08002       -0.436217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74078239     iterations=     7 aa    -0.506006        -1.18504        -2.10397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95380627     iterations=     7 aa      2.00806        0.266975        -1.51675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74078239     iterations=    15 aa    -0.402101         2.15501       -0.693664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52757344     iterations=    15 aa      2.42889        -1.88675        0.175348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29018977     iterations=     9 aa    -0.144587        0.348518        0.249877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16267532     iterations=    10 aa     -1.35041        -1.10430        0.898811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47571683     iterations=    14 aa     0.820913         2.15525         1.87992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52757344     iterations=    12 aa    -0.994116E-01    0.110311         1.80100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37014403     iterations=    30 aa    -0.904656       -0.876572        0.584898E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15551358     iterations=    12 aa    -0.942666        0.420068E-01   -0.620434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19712417     iterations=     9 aa     0.801289E-01    0.721024       -0.209536E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57450934     iterations=    13 aa    -0.651178       -0.441423       -0.776238    
guidesymopt> BEST orientation guidesym value     -21.00411650     for aa     -1.928145370        -1.938840813        -1.378397232     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0008773     RMS=    0.7492691050E-02
guidesymcheck> mean and sd:         0.4316537206        0.3448118531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.0081036943        2.0081036943       -3.4855537663
guidesymcheck> mean and sd:         0.4431273893        0.3427147279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6207555424        1.7730837037       -3.7376134063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39683 E=    -120.177934289655     steps=  156 RMS= 0.71135E-02 Markov E=    -121.000877254371     t=     2411.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39684 E=    -118.573117956412     steps=  125 RMS= 0.69041E-02 Markov E=    -121.000877254371     t=     2411.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39685 E=    -120.086887532904     steps=  102 RMS= 0.71407E-02 Markov E=    -121.000877254371     t=     2411.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39686 E=    -119.045282960152     steps=   89 RMS= 0.67123E-02 Markov E=    -121.000877254371     t=     2411.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39687 E=    -121.000489003116     steps=   60 RMS= 0.76245E-02 Markov E=    -121.000877254371     t=     2411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39688 E=    -119.252828629518     steps=   65 RMS= 0.58326E-02 Markov E=    -121.000489003116     t=     2411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39689 E=    -120.911080685092     steps=   93 RMS= 0.65243E-02 Markov E=    -121.000489003116     t=     2411.4
guidesymopt> initial guidesym value for identity orientation=    -20.20459236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63457561    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23318497     iterations=     8 aa     -1.35647        0.650228         1.86036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32096990     iterations=    12 aa      1.29746        -2.50171       -0.582770E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00078918     iterations=    17 aa    -0.150641E-01     1.01403        -1.29449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84788050     iterations=    13 aa      1.08895       -0.365504        -1.70999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48919093     iterations=     8 aa    -0.656679         1.74287       -0.348146    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00078918     iterations=     8 aa     -1.10940       -0.314726         2.05858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84788050     iterations=    13 aa     -2.25599        0.278926       -0.837566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13614381     iterations=    14 aa      2.15496        0.863193        -1.44559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12092929     iterations=    11 aa    -0.349856         1.14826       -0.959060E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32069781     iterations=    16 aa    -0.915051         1.40353        0.782418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32069781     iterations=    13 aa      2.21867        0.241263        -2.12830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63457561     iterations=    12 aa    -0.577247E-01     2.26017         1.06393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58411796     iterations=    15 aa     -1.20369         1.69943       -0.161590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10679603     iterations=    13 aa      2.37918       -0.270699        -1.56738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63457561     iterations=     7 aa      1.76046         1.08671       -0.167804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32069781     iterations=    10 aa    -0.900764         1.41020        0.768388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58411796     iterations=    13 aa    -0.470453         2.09071       -0.634036    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00078918     iterations=    11 aa     -1.25513        -2.23289        -1.22271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58411796     iterations=    12 aa    -0.674344        -1.19464        -2.22311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14895434     iterations=    17 aa    -0.102349         1.08050        0.837540    
guidesymopt> BEST orientation guidesym value     -21.00078918     for aa    -0.1506407027E-01     1.014030605        -1.294493564     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9110807     RMS=    0.6524339377E-02
guidesymcheck> mean and sd:         0.4403477243        0.3254826298 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4094359359        0.3061078541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4263254485        2.1971928192       -3.4889258151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39690 E=    -119.434363578513     steps=   71 RMS= 0.58177E-02 Markov E=    -120.911080685092     t=     2411.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39691 E=    -120.268702550912     steps=  123 RMS= 0.57584E-02 Markov E=    -120.911080685092     t=     2411.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39692 E=    -119.014926496629     steps=  168 RMS= 0.55888E-02 Markov E=    -120.911080685092     t=     2411.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39693 E=    -118.869033741119     steps=  149 RMS= 0.79435E-02 Markov E=    -120.911080685092     t=     2411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39694 E=    -120.306850714700     steps=   85 RMS= 0.61971E-02 Markov E=    -120.911080685092     t=     2411.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39695 E=    -120.170647386887     steps=  192 RMS= 0.71342E-02 Markov E=    -120.911080685092     t=     2411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39696 E=    -120.383325973401     steps=   99 RMS= 0.65838E-02 Markov E=    -120.911080685092     t=     2411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39697 E=    -120.843391090791     steps=   71 RMS= 0.64256E-02 Markov E=    -120.911080685092     t=     2412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39698 E=    -120.997657499146     steps=  135 RMS= 0.79688E-02 Markov E=    -120.911080685092     t=     2412.0
guidesymopt> initial guidesym value for identity orientation=    -20.23763547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71128383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39686365     iterations=    14 aa     0.197167        -1.34829       -0.591906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08822756     iterations=    13 aa      1.27141        0.547349       -0.747424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36406483     iterations=    13 aa    -0.716977       -0.928217        -2.61019    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71350034     iterations=    20 aa    -0.426993       -0.995568        0.785198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19293515     iterations=    11 aa    -0.504130        -2.45021       -0.171404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24772041     iterations=    21 aa      1.46963       -0.550934        -2.69424    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96460814     iterations=     9 aa     0.902579       -0.905272        -2.56916    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96460814     iterations=    22 aa     0.889338        0.273477       -0.619997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46107550     iterations=    11 aa     -1.21134         1.53030        0.310728    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71128383     iterations=     8 aa     -1.18678        0.521907        -2.29006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36406483     iterations=    12 aa     -1.65149        -2.58022         1.32091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82596326     iterations=    12 aa      1.43142         1.08558         1.11739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82596326     iterations=     9 aa    -0.728051         1.55430        -1.61658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35518278     iterations=     8 aa      1.13005         2.51124        0.981846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37208757     iterations=     8 aa     0.259813E-01    0.144545        0.823641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45932599     iterations=    11 aa    -0.618273E-01   -0.195476       -0.138576    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96460814     iterations=    23 aa     0.982973       -0.578518        -2.12985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97942742     iterations=     8 aa     0.529709        0.483557         2.12322    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14006913     iterations=    11 aa      2.33599       -0.109239        0.840020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36406483     iterations=     9 aa     0.966805        0.644539         2.57804    
guidesymopt> BEST orientation guidesym value     -21.14006913     for aa      2.335992086       -0.1092390669        0.8400197692     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9976575     RMS=    0.7968832821E-02
guidesymcheck> mean and sd:         0.4188304066        0.3550121432 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.5407120257        1.5407120257       -3.4038149331
      12        1.5695456856        1.5695456856       -3.4233945035
guidesymcheck> suggest replacing atom       12 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39699 E=     -120.6144213412 steps=   39 RMS= 0.76320E-02                               t=     2412.1
guidesymcheck> suggest replacing atom       31 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39700 E=     -120.2351723849 steps=  102 RMS= 0.72670E-02                               t=     2412.2
guidesymcheck> mean and sd:         0.4237958017        0.3363446957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4816046918        1.8183912326       -3.7662930336
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39701 E=    -119.904792070350     steps=   91 RMS= 0.54284E-02 Markov E=    -120.997657499146     t=     2412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39702 E=    -119.540469557193     steps=   87 RMS= 0.79307E-02 Markov E=    -120.997657499146     t=     2412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39703 E=    -120.084426130130     steps=  145 RMS= 0.76536E-02 Markov E=    -120.997657499146     t=     2412.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39704 E=    -121.034118871959     steps=  111 RMS= 0.78750E-02 Markov E=    -120.997657499146     t=     2412.4
guidesymopt> initial guidesym value for identity orientation=    -20.24003282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76486565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67365579     iterations=    15 aa     -1.31021       -0.923044         1.14046    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56915707     iterations=     6 aa     -1.77404         1.17866        0.200525E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21106146     iterations=    11 aa     -2.27254        0.491690        -1.55627    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61749627     iterations=    11 aa     0.316818        -1.12376       -0.730795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24814611     iterations=    10 aa     -1.90063        0.165115         1.75364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31375363     iterations=    10 aa     -1.14952        -2.78836        0.255987E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21106146     iterations=    20 aa      1.12240        -1.88165         1.33513    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76486565     iterations=    11 aa    -0.533419       -0.836289        0.258737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37631192     iterations=     8 aa     0.246516         1.57062       -0.562169E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27934665     iterations=    13 aa     -1.40806        0.160629        -1.12353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61749627     iterations=     8 aa    -0.666861         1.91997       -0.448411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18298316     iterations=     7 aa     -1.57428        0.696177E-01    -2.26956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47839275     iterations=    10 aa     0.246745        -1.52483        0.134242    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10375495     iterations=    13 aa    -0.839714        0.447980        0.610685    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10375495     iterations=    12 aa    -0.785270        0.523112        0.430438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27934665     iterations=     9 aa    -0.387999        -1.38626         1.24571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17997201     iterations=    16 aa    -0.619986       -0.327919        0.978113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31375363     iterations=    14 aa     0.165973       -0.466357E-01    -2.63418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76486565     iterations=     8 aa      2.31041        0.820730E-01   -0.916674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33947572     iterations=    12 aa      1.13823        0.334211        -2.68358    
guidesymopt> BEST orientation guidesym value     -21.10375495     for aa    -0.7852701787        0.5231116494        0.4304384690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0341189     RMS=    0.7875042925E-02
guidesymcheck> mean and sd:         0.4319398932        0.3267526234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5664428294        1.5664428294       -3.8097893111
guidesymcheck> mean and sd:         0.4165136165        0.3108808356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5899925050        2.6476440065       -3.5662180874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39705 E=    -120.369061537959     steps=   99 RMS= 0.58940E-02 Markov E=    -121.034118871959     t=     2412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39706 E=    -119.857512572268     steps=   87 RMS= 0.53176E-02 Markov E=    -121.034118871959     t=     2412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39707 E=    -121.035753146482     steps=   98 RMS= 0.72018E-02 Markov E=    -121.034118871959     t=     2412.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39708 E=    -121.036033090609     steps=   63 RMS= 0.75202E-02 Markov E=    -121.035753146482     t=     2412.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39709 E=    -120.598172066511     steps=   95 RMS= 0.51055E-02 Markov E=    -121.036033090609     t=     2412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39710 E=    -120.389156378328     steps=   68 RMS= 0.58827E-02 Markov E=    -121.036033090609     t=     2412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39711 E=    -120.410196800396     steps=  114 RMS= 0.78303E-02 Markov E=    -121.036033090609     t=     2412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39712 E=    -120.225063962972     steps=   97 RMS= 0.78463E-02 Markov E=    -121.036033090609     t=     2412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39713 E=    -121.036934965617     steps=   77 RMS= 0.60400E-02 Markov E=    -121.036033090609     t=     2412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39714 E=    -121.036209524421     steps=   70 RMS= 0.71892E-02 Markov E=    -121.036934965617     t=     2412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39715 E=    -121.025873214387     steps=   63 RMS= 0.73790E-02 Markov E=    -121.036209524421     t=     2413.0
guidesymopt> initial guidesym value for identity orientation=    -20.13801201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52980547    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81005969     iterations=    11 aa      2.06926        -1.85632        -1.48642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21333508     iterations=    13 aa    -0.148052        0.611800        0.454818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41344036     iterations=     6 aa     -1.43149         1.12907         1.54957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24575796     iterations=    17 aa     0.639523        -1.05571        0.984463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31561829     iterations=    11 aa     -1.42279        0.149396        -1.08771    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81005969     iterations=     9 aa    -0.728597       -0.661493       -0.209007    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94957443     iterations=    23 aa    -0.225231         1.07524         1.72588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22260624     iterations=    11 aa     -2.68741        -1.32654       -0.285265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42671335     iterations=    13 aa    -0.216584        -1.21174        -2.03314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17791065     iterations=     6 aa    -0.974054       -0.368929       -0.970770E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81005969     iterations=    11 aa     -1.16254        0.373325        -2.09495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22260624     iterations=    19 aa     -3.08818        0.441097       -0.361189    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94957443     iterations=    12 aa    -0.934078        -2.00263        0.338641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22402935     iterations=    13 aa     0.130040        0.330175        -2.53766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61839203     iterations=    13 aa     -2.16950        0.101403         1.01788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24217496     iterations=    12 aa     0.896793        -2.16403        0.229171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20077428     iterations=     8 aa    -0.937699        -2.91891       -0.668339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94489988     iterations=    11 aa     -1.40242        -2.22799        -1.25687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75963510     iterations=     6 aa     0.964733         1.76150         1.67351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42671335     iterations=    13 aa     -2.01544        -1.52298         1.31924    
guidesymopt> BEST orientation guidesym value     -20.94957443     for aa    -0.9340781099        -2.002632318        0.3386409971     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0258732     RMS=    0.7379039327E-02
guidesymcheck> mean and sd:         0.4398857509        0.3651085883 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9219252201        1.9219252201       -3.6036625311
guidesymcheck> mean and sd:         0.4354935676        0.3276707725 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39716 E=    -120.167407236580     steps=  143 RMS= 0.67341E-02 Markov E=    -121.025873214387     t=     2413.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39717 E=    -120.202003283723     steps=   70 RMS= 0.78979E-02 Markov E=    -121.025873214387     t=     2413.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39718 E=    -121.024939934923     steps=   51 RMS= 0.72773E-02 Markov E=    -121.025873214387     t=     2413.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39719 E=    -120.992680910628     steps=  108 RMS= 0.65437E-02 Markov E=    -121.024939934923     t=     2413.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39720 E=    -121.016771249453     steps=   50 RMS= 0.76842E-02 Markov E=    -121.024939934923     t=     2413.2
guidesymopt> initial guidesym value for identity orientation=    -20.16129059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54135736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49031167     iterations=    15 aa      1.02206       -0.129032        0.916208    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59830028     iterations=    12 aa     0.257674        -1.14476       -0.842736    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96121325     iterations=    23 aa    -0.923501        0.259092         1.00770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49031167     iterations=    13 aa     -1.36276         1.68475       -0.305396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47040913     iterations=    11 aa      1.66348       -0.793706       -0.281659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13756484     iterations=     9 aa     -1.43198        0.959147       -0.480625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81521664     iterations=    12 aa     0.318978        -2.07618        -1.84863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37292478     iterations=    10 aa    -0.438576        0.458596        -2.31591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37292478     iterations=    15 aa    -0.511944        0.183478E-01   -0.815084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35715704     iterations=    10 aa     0.144710       -0.433879         1.72493    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00309348     iterations=     9 aa    -0.698295E-01    -2.30462        0.766812    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00309348     iterations=    21 aa    -0.246778         1.07257         1.75502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89167048     iterations=    10 aa     -1.54606         2.09749         1.36438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96121325     iterations=    10 aa     0.320237        -2.28922       -0.656306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33691273     iterations=    12 aa     -1.10795        -1.22998        -1.37227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38504497     iterations=    11 aa      1.31344         2.36181        -1.09829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96121325     iterations=    12 aa      1.82681        -1.28852        0.222053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89167048     iterations=    10 aa     0.217696        -1.10321         1.66619    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37292478     iterations=     7 aa    -0.476134        0.355887        -1.99564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26118951     iterations=    16 aa    -0.699497        -2.96380       -0.657773    
guidesymopt> BEST orientation guidesym value     -21.00309348     for aa    -0.6982946089E-01    -2.304622829        0.7668118483     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0167712     RMS=    0.7684217419E-02
guidesymcheck> mean and sd:         0.4493746601        0.3782974669 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9204617639        1.9204617639       -3.6408562752
guidesymcheck> mean and sd:         0.4413969272        0.3431102465 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5357848799        2.4241879959       -2.9939369086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39721 E=    -120.780804622855     steps=   65 RMS= 0.70444E-02 Markov E=    -121.016771249453     t=     2413.3
guidesymopt> initial guidesym value for identity orientation=    -20.08031788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69038592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61648895     iterations=     9 aa      1.64733        0.569251E-01    0.174490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19181607     iterations=    10 aa      1.76368       -0.112514         2.56418    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85042683     iterations=    11 aa     -1.85645        -1.20380       -0.334983    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93255851     iterations=    13 aa     -1.56351        -2.15257        -1.31119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61648895     iterations=     8 aa    -0.922026        -1.52322         1.71534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13162259     iterations=    13 aa     0.586007        -1.89954       -0.104321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42247288     iterations=    11 aa     -2.11894        -1.32938         1.24253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15032976     iterations=     7 aa    -0.444530        0.628948E-01    0.471474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42778017     iterations=    12 aa     0.868488        0.309905         2.03108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17337386     iterations=    10 aa     0.744083        -1.27944        0.552075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35659671     iterations=     8 aa    -0.436442         2.62204        0.921940E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09548962     iterations=    10 aa     -1.83446        0.446532E-01    0.990096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52506761     iterations=     9 aa     -1.50485        -1.54597        0.179695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09548962     iterations=    12 aa     0.777083         1.96421        -1.70802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69038592     iterations=    18 aa     -1.04167       -0.813920E-01    -1.39997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43368216     iterations=     8 aa    -0.174241         1.51375        -1.93406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42778017     iterations=     7 aa     -1.91921         1.41253        0.951308E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35659671     iterations=    11 aa     0.756306        0.178791E-01     3.04683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30090751     iterations=    12 aa     0.826959        -1.48812        -2.29802    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93255851     iterations=    10 aa     -1.06066       -0.953777E-01     1.67883    
guidesymopt> BEST orientation guidesym value     -20.93255851     for aa     -1.563509814        -2.152566453        -1.311188408     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7808046     RMS=    0.7044373363E-02
guidesymcheck> mean and sd:         0.4121112994        0.2981973654 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5657391236        1.5657391236       -3.4849562665
guidesymcheck> mean and sd:         0.4284321134        0.3131185205 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8060327193        2.0928164774       -3.8371417644
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39722 E=    -120.906204903836     steps=   73 RMS= 0.66842E-02 Markov E=    -120.780804622855     t=     2413.4
guidesymopt> initial guidesym value for identity orientation=    -20.28867085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65920679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44177465     iterations=    16 aa     0.987052       -0.960850        -2.56497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37867231     iterations=     9 aa    -0.247992        -2.18559         1.03572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20699563     iterations=    10 aa    -0.514716E-01   -0.317322        -3.08584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89770597     iterations=    21 aa     -1.60120       -0.927570        -1.20779    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65920679     iterations=    13 aa      1.83760        -2.19994        -1.42991    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93518130     iterations=     6 aa    -0.249645       -0.984215         2.93095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04705337     iterations=     5 aa      1.96499        0.668919        -1.76692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26494696     iterations=     6 aa     -1.16151         1.10281        -1.18284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31364708     iterations=     8 aa     -2.38164        -1.12426         1.85935    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07890137     iterations=    14 aa    -0.943508E-01    0.485174        -1.44283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43426739     iterations=    13 aa     0.298564       -0.893599        -1.13813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29597143     iterations=     9 aa      1.03598         2.21984         1.77163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48245965     iterations=     8 aa     -2.03214       -0.960728       -0.469294    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93586914     iterations=    11 aa     0.879504         1.01648        -2.62769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43426739     iterations=    17 aa     0.308106       -0.888125        -1.11695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27239515     iterations=    16 aa     -1.34365        -2.12668       -0.882617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06741495     iterations=    17 aa     -1.52454        0.794142        0.188549E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93586914     iterations=     8 aa     0.207729         1.06536        -1.72765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27427531     iterations=     9 aa    -0.887078       -0.964520        -1.30502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48245965     iterations=    15 aa      1.04449        0.338457E-01    -1.53602    
guidesymopt> BEST orientation guidesym value     -20.93586914     for aa     0.8795042249         1.016477450        -2.627691399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9062049     RMS=    0.6684239695E-02
guidesymcheck> mean and sd:         0.4341941738        0.4212584251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.7765793181        2.7765793181       -3.7595493435
guidesymcheck> mean and sd:         0.4036218896        0.3561591221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0588094456        3.0590661602       -3.4821506408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39723 E=    -119.728130818765     steps=   70 RMS= 0.67959E-02 Markov E=    -120.906204903836     t=     2413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39724 E=    -120.338549638708     steps=   96 RMS= 0.75114E-02 Markov E=    -120.906204903836     t=     2413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39725 E=    -120.849838472083     steps=  136 RMS= 0.54107E-02 Markov E=    -120.906204903836     t=     2413.6
guidesymopt> initial guidesym value for identity orientation=    -20.29455177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69416252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44838369     iterations=    19 aa     0.590053E-01    -3.43286         1.31200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66071901     iterations=     9 aa     0.722359        0.714322        0.204096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43041142     iterations=     9 aa      2.45295        0.799988        -1.85953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43041142     iterations=    11 aa      1.59308        0.602395E-01     2.10498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32679513     iterations=     9 aa     0.132440        -2.31013         1.56004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43102073     iterations=     9 aa     0.267867        -2.89682        0.662368E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45091906     iterations=     9 aa     -1.19193        0.378446        0.702762E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37005742     iterations=     6 aa      1.90920         1.07623        -1.35556    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44838369     iterations=    28 aa     -2.32694        0.617668E-01    0.641972    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69416252     iterations=    15 aa     0.578113         2.20054        0.562857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35456292     iterations=    15 aa    -0.121011E-01     1.46191        -1.22032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33450180     iterations=     8 aa    -0.685663       -0.858229         1.26174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02581557     iterations=    12 aa     -1.62623       -0.595935        -1.43246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41327733     iterations=    11 aa    -0.595587E-01    0.844158         1.00617    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69416252     iterations=     7 aa     0.573940E-01    -1.03322         1.52846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66290140     iterations=     7 aa     -2.27766       -0.190850       -0.841870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41327733     iterations=     7 aa     -1.08116        0.567642         2.85395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44838369     iterations=    15 aa     -2.26289        0.376231        0.501913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35456292     iterations=     9 aa    -0.901641         1.00661       -0.181593E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66071901     iterations=     9 aa    -0.679603         1.22628         2.49136    
guidesymopt> BEST orientation guidesym value     -20.69416252     for aa     0.5739401048E-01    -1.033216242         1.528459986     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8498385     RMS=    0.5410666340E-02
guidesymcheck> mean and sd:         0.4580515936        0.3100638574 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4709787842        0.3261525810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6442439796        2.5362413437       -3.7906722352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39726 E=    -119.455509493036     steps=  124 RMS= 0.74903E-02 Markov E=    -120.849838472083     t=     2413.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39727 E=    -119.610711418475     steps=   86 RMS= 0.78843E-02 Markov E=    -120.849838472083     t=     2413.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39728 E=    -120.598208528629     steps=  115 RMS= 0.61414E-02 Markov E=    -120.849838472083     t=     2413.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39729 E=    -119.352038397133     steps=  108 RMS= 0.73842E-02 Markov E=    -120.849838472083     t=     2413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39730 E=    -119.750980339395     steps=  101 RMS= 0.74309E-02 Markov E=    -120.849838472083     t=     2413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39731 E=    -120.799385789319     steps=   91 RMS= 0.65343E-02 Markov E=    -120.849838472083     t=     2414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39732 E=    -120.075194857118     steps=   72 RMS= 0.79324E-02 Markov E=    -120.849838472083     t=     2414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39733 E=    -120.860623503776     steps=   67 RMS= 0.35178E-02 Markov E=    -120.849838472083     t=     2414.1
guidesymopt> initial guidesym value for identity orientation=    -20.07811415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66025639    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87541147     iterations=    15 aa      1.19705       -0.914079         2.97061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64810547     iterations=    10 aa     0.941492        0.369015       -0.607444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29027047     iterations=    23 aa     -1.92871       -0.524738        -1.86416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33447102     iterations=     9 aa      1.27740         2.84684        0.797728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45029178     iterations=     8 aa    -0.721148         1.13909        -1.13664    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87541147     iterations=    13 aa     0.214853         2.29814        0.717918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38833161     iterations=    11 aa    -0.959445         3.21690       -0.776866E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66025639     iterations=    11 aa      1.13223        0.682006         2.35871    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42507142     iterations=     8 aa      1.04275         1.61828       -0.730067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37731309     iterations=     9 aa     0.773803        -1.78854         1.53648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52079434     iterations=    12 aa     -1.49457         1.18482        0.565860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50754249     iterations=    11 aa    -0.793030        -1.90649        -1.57493    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87541147     iterations=    14 aa      2.39517       -0.366555        -1.00398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78781343     iterations=    21 aa    -0.888721        0.328772        0.948699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37731309     iterations=     8 aa    -0.917361        -1.40284        0.117740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64810547     iterations=    12 aa     -2.25291       -0.620594E-01   -0.766713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38833161     iterations=    12 aa      2.38179        -1.79860        0.247635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31496018     iterations=    12 aa    -0.147826        -1.70744         1.74455    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50754249     iterations=    20 aa     0.409313        -1.75867       -0.748641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15274790     iterations=     5 aa    -0.671796       -0.770553       -0.872213    
guidesymopt> BEST orientation guidesym value     -20.87541147     for aa      2.395167215       -0.3665554597        -1.003980646     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8606235     RMS=    0.3517805935E-02
guidesymcheck> mean and sd:         0.4206901675        0.2999361658 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4399697838        0.3148368492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3961950694        1.7702170093       -3.0500839941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39734 E=    -119.484656016119     steps=   88 RMS= 0.76136E-02 Markov E=    -120.860623503776     t=     2414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39735 E=    -119.604145001616     steps=   87 RMS= 0.70410E-02 Markov E=    -120.860623503776     t=     2414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39736 E=    -118.976010311729     steps=  108 RMS= 0.72692E-02 Markov E=    -120.860623503776     t=     2414.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39737 E=    -119.842605869994     steps=  200 RMS= 0.74298E-02 Markov E=    -120.860623503776     t=     2414.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39738 E=    -119.674093442706     steps=   76 RMS= 0.77298E-02 Markov E=    -120.860623503776     t=     2414.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39739 E=    -120.059756991232     steps=   56 RMS= 0.76540E-02 Markov E=    -120.860623503776     t=     2414.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39740 E=    -120.153610734546     steps=   86 RMS= 0.77409E-02 Markov E=    -120.860623503776     t=     2414.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39741 E=    -120.883186300433     steps=   82 RMS= 0.73834E-02 Markov E=    -120.860623503776     t=     2414.6
guidesymopt> initial guidesym value for identity orientation=    -20.23089311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96296586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96296586     iterations=    11 aa     0.700317E-01    -1.07124         1.41831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29824116     iterations=     8 aa     -1.55142       -0.667561         1.96558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65601854     iterations=     7 aa      1.53139       -0.602159       -0.542349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71700990     iterations=    15 aa     -2.19774       -0.459043       -0.694987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65601854     iterations=    11 aa     -1.30935        0.917866       -0.932247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40948197     iterations=    12 aa      1.42564       -0.585689        -2.48743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54068276     iterations=     7 aa     -3.06016       -0.460966       -0.282071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56015497     iterations=    10 aa    -0.725611         1.67798       -0.162040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26205038     iterations=     8 aa     0.309356         1.10124       -0.289305E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52336057     iterations=     8 aa      1.61581         1.65235         1.43409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59150121     iterations=     8 aa     0.953010E-01    -1.30861        0.124744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59150121     iterations=    10 aa      1.21310       -0.877967         1.57812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35718791     iterations=    10 aa    -0.348242        0.805905E-01    0.781312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92729450     iterations=    11 aa      1.83571         2.35300         1.42600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46770233     iterations=    12 aa     0.225025       -0.695374E-01     2.72686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64072362     iterations=     9 aa     0.873368E-01   -0.857175        -1.38195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32091116     iterations=     9 aa      1.60268         2.17896       -0.439454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30074698     iterations=     9 aa     -1.46241        0.977924        -1.55884    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21554155     iterations=     5 aa    -0.798464        -1.69079        -2.22331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79399006     iterations=    13 aa     -2.19277        -1.39794         1.33311    
guidesymopt> BEST orientation guidesym value     -20.96296586     for aa      2.378494433       -0.6753184670        -1.189866058     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8831863     RMS=    0.7383395651E-02
guidesymcheck> mean and sd:         0.4305806612        0.3215349935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4237514765        1.4237514765       -3.8187640397
guidesymcheck> mean and sd:         0.4353360139        0.3403632704 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39742 E=    -120.885586151402     steps=   78 RMS= 0.63507E-02 Markov E=    -120.883186300433     t=     2414.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39743 E=    -119.360873032005     steps=  109 RMS= 0.49601E-02 Markov E=    -120.885586151402     t=     2414.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39744 E=    -120.151226633021     steps=   73 RMS= 0.78392E-02 Markov E=    -120.885586151402     t=     2414.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39745 E=    -120.249969257801     steps=   66 RMS= 0.74608E-02 Markov E=    -120.885586151402     t=     2414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39746 E=    -120.798102095491     steps=   97 RMS= 0.64617E-02 Markov E=    -120.885586151402     t=     2414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39747 E=    -120.652251875744     steps=   63 RMS= 0.68160E-02 Markov E=    -120.885586151402     t=     2414.9
guidesymopt> initial guidesym value for identity orientation=    -20.39278797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43475248    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04153538     iterations=    21 aa    -0.884140       -0.468992       -0.712031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35134011     iterations=    12 aa     -2.53324        0.257100       -0.629110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33653597     iterations=    15 aa      1.76517        -1.46307        -1.75080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43475248     iterations=     8 aa     0.125135         3.11211        0.764177E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30085738     iterations=    13 aa      1.96208        -1.35396         1.37842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74287140     iterations=    15 aa      1.43409        0.864288        0.848629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66397039     iterations=    19 aa    -0.468327        0.626814        0.832819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52341022     iterations=    14 aa    -0.232371        0.143858         2.13176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30085738     iterations=     8 aa     0.868936        0.791338        -1.07146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66397039     iterations=     8 aa      2.83784        0.307927         1.13268    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41290308     iterations=     8 aa    -0.897823        -1.59090        -2.45444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45253777     iterations=     8 aa      1.21826        -1.64302         1.75691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27790295     iterations=     7 aa    -0.730984        -1.92682        -1.88146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41446772     iterations=    11 aa    -0.120637        -1.55183       -0.974363E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51154293     iterations=     8 aa      1.56013       -0.515012         2.03816    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04153538     iterations=    10 aa    -0.604981         2.29840         1.02992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74287140     iterations=    18 aa     0.722387        -1.80518        -1.73457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19149709     iterations=     9 aa      2.95036        0.562795       -0.752069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74287140     iterations=    12 aa     -1.38771       -0.786997        0.830665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01577732     iterations=     8 aa     -1.06634       -0.538025         2.38397    
guidesymopt> BEST orientation guidesym value     -21.04153538     for aa    -0.6049814202         2.298403170         1.029924093     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6522519     RMS=    0.6816026113E-02
guidesymcheck> mean and sd:         0.4249630177        0.3386269850 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4186435232        0.3326054570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39748 E=    -120.116738176898     steps=   81 RMS= 0.75728E-02 Markov E=    -120.652251875744     t=     2414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39749 E=    -118.961394738714     steps=   90 RMS= 0.78629E-02 Markov E=    -120.652251875744     t=     2415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39750 E=    -120.885728837169     steps=   59 RMS= 0.55065E-02 Markov E=    -120.652251875744     t=     2415.0
guidesymopt> initial guidesym value for identity orientation=    -20.28089859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06712786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79428122     iterations=    16 aa      1.00329         1.25654         2.94295    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06712786     iterations=    14 aa     0.269641         2.23474        0.665354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36231344     iterations=    12 aa     -2.47707        -2.02878       -0.394702    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06712786     iterations=    15 aa     0.749750        -1.05916         2.38733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79428122     iterations=    19 aa     -2.29403       -0.968435         1.25581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79428122     iterations=    10 aa     -1.33701         1.68387       -0.122551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71792729     iterations=     8 aa    -0.699639E-01     1.10641         1.54842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71792729     iterations=    18 aa    -0.668803         1.13130         2.36473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41661341     iterations=    19 aa     0.331309        -3.15035       -0.162109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68304075     iterations=    14 aa     0.938889       -0.165702        0.791298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00590603     iterations=    19 aa     -1.01244        0.234961E-01     1.53215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40960271     iterations=    11 aa     0.201408         1.49131         1.73848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53629183     iterations=    14 aa     -2.94623       -0.814817       -0.340707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40960271     iterations=    10 aa      1.27923        0.186062       -0.439804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71792729     iterations=    23 aa     -1.97156       -0.929915       -0.393285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71792729     iterations=    11 aa    -0.413076        -2.19839        0.683209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45979473     iterations=     8 aa    -0.249998       -0.186774       -0.107594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71792729     iterations=    13 aa      1.13923       -0.353185        -1.95569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71792729     iterations=    16 aa     0.400263        0.928341        0.698673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55481961     iterations=    11 aa     -1.50569       -0.562034        -1.99360    
guidesymopt> BEST orientation guidesym value     -21.06712786     for aa     0.7497495367        -1.059155830         2.387326599     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8857288     RMS=    0.5506530014E-02
guidesymcheck> mean and sd:         0.4281280356        0.3475701910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5332162638        1.5332162638       -2.9218428628
guidesymcheck> mean and sd:         0.4304084203        0.3367277001 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39751 E=    -120.292884787482     steps=   82 RMS= 0.67160E-02 Markov E=    -120.885728837169     t=     2415.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39752 E=    -119.460914800560     steps=  123 RMS= 0.58318E-02 Markov E=    -120.885728837169     t=     2415.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39753 E=    -120.475676653688     steps=   68 RMS= 0.73362E-02 Markov E=    -120.885728837169     t=     2415.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39754 E=    -120.885908990891     steps=   64 RMS= 0.59865E-02 Markov E=    -120.885728837169     t=     2415.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39755 E=    -120.763306308438     steps=   97 RMS= 0.78883E-02 Markov E=    -120.885908990891     t=     2415.3
guidesymopt> initial guidesym value for identity orientation=    -20.41584575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30311726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40742849     iterations=    11 aa     -1.03132         1.09470       -0.349814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92268527     iterations=    11 aa     -1.95455        0.839315         1.52747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11177400     iterations=    11 aa     0.220406         1.02619        -1.65406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92268527     iterations=    16 aa    -0.163967         1.79788        0.947810E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87204712     iterations=    13 aa      1.13387       -0.688011E-01    -1.35469    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30311726     iterations=    14 aa     -3.50817       -0.963208E-01     1.32911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71850518     iterations=    11 aa    -0.561752         2.25030       -0.715558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71850518     iterations=    20 aa     0.607440         1.57199         3.24585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28715765     iterations=     8 aa     0.808942         1.36968        -1.20739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68991715     iterations=    21 aa    -0.315181        0.713513        0.354101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68991715     iterations=    15 aa    -0.321988        0.710955        0.371751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47880374     iterations=     9 aa     -2.54701         1.96117        0.112474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87204712     iterations=    17 aa    -0.197017        -2.24046        0.916639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44591252     iterations=    13 aa     0.168448        -2.88681        0.481794E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87204712     iterations=    20 aa    -0.186317         1.21683         1.84539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92268527     iterations=     9 aa    -0.887358        -1.12707        -1.15774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49383739     iterations=     9 aa     -1.45253        0.157102E-01     1.24668    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.30311726     iterations=    12 aa    -0.412788       -0.853342        0.461782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11177400     iterations=     8 aa      2.43860        0.676953         1.14944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87204712     iterations=     8 aa    -0.333628         1.23676         2.03619    
guidesymopt> BEST orientation guidesym value     -21.30311726     for aa    -0.4127884002       -0.8533416962        0.4617820013     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7633063     RMS=    0.7888255635E-02
guidesymcheck> mean and sd:         0.4249325002        0.3613072685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5488265617        1.5488265617       -2.9433420469
guidesymcheck> mean and sd:         0.4175526052        0.3435010501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39756 E=    -120.762912520795     steps=   92 RMS= 0.71666E-02 Markov E=    -120.763306308438     t=     2415.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39757 E=    -120.703156465585     steps=   61 RMS= 0.78886E-02 Markov E=    -120.762912520795     t=     2415.4
guidesymopt> initial guidesym value for identity orientation=    -20.42223577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44074532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85522547     iterations=    15 aa      1.18279        0.549860E-01    -3.06860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85522547     iterations=    12 aa     0.440855        -2.36718        0.542697E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86025864     iterations=    20 aa      1.33451        -2.24241         1.23155    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44074532     iterations=    17 aa     0.515654        -1.02304         2.08662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68253677     iterations=    17 aa     -2.20125        -1.21464         1.35814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70596668     iterations=     9 aa      1.33578       -0.807844         1.65309    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44074532     iterations=     9 aa    -0.336719E-01   -0.988408         1.18514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69819126     iterations=    10 aa     0.779670       -0.506522        0.607188E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16016649     iterations=    12 aa     0.924806        0.908544        -2.77693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56396828     iterations=    11 aa     0.992247       -0.911000        0.501554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66788967     iterations=     8 aa     0.865833        -1.90113        -1.09875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86025864     iterations=     9 aa     -2.42012        0.392676        -1.01090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75124179     iterations=    12 aa    -0.753688        -1.89696        0.771797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68327517     iterations=    14 aa    -0.280489        0.194034        -2.85612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71560150     iterations=     9 aa     0.738835       -0.243056        0.266013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16016649     iterations=    17 aa      1.82392        -1.36323        0.205669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71560150     iterations=    14 aa     0.519267       -0.602940       -0.762236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68327517     iterations=     8 aa    -0.301089E-01   -0.249459         1.23114    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44074532     iterations=    13 aa    -0.548804       -0.746739        0.778135E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87264497     iterations=     7 aa      1.56790       -0.716263       -0.649438    
guidesymopt> BEST orientation guidesym value     -21.44074532     for aa      2.230671205        0.5888535719       -0.6853618603     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7031565     RMS=    0.7888582010E-02
guidesymcheck> mean and sd:         0.3811796189        0.2972757220 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3881798869        0.3194433934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4425194036        2.2874006319       -2.8084822764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39758 E=    -119.778038153570     steps=  104 RMS= 0.59690E-02 Markov E=    -120.703156465585     t=     2415.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39759 E=    -120.763569194069     steps=  134 RMS= 0.45949E-02 Markov E=    -120.703156465585     t=     2415.6
guidesymopt> initial guidesym value for identity orientation=    -20.40215136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38661640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38661640     iterations=     7 aa      1.84830         1.24788       -0.317073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40157052     iterations=     8 aa      1.44703        -1.76220        -1.09170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18030245     iterations=    11 aa     -1.76709        -2.09343        -1.29132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58529026     iterations=    10 aa     0.794587        -1.05514        0.173186    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38661640     iterations=    17 aa    -0.429841       -0.832154        0.394316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36271063     iterations=     7 aa     -1.48216        0.872054        0.119364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83111598     iterations=     8 aa     0.939310         1.70966         1.55552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58235557     iterations=    18 aa     0.179645       -0.290948         2.71122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83111598     iterations=    10 aa    -0.878603        -1.47811         1.64167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36271063     iterations=    11 aa    -0.262214        -1.68396        -1.77245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83002223     iterations=     8 aa     -2.28994        0.590036E-01   -0.808126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75411699     iterations=    14 aa      1.27381       -0.314896        -1.42924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58235557     iterations=    13 aa      2.79925        -1.13684       -0.339675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59251781     iterations=    10 aa    -0.304099        -1.32903       -0.398323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51165235     iterations=     8 aa     -2.27596        -1.09825       -0.780773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85110191     iterations=     7 aa     0.553703        0.737326        0.171427    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38661640     iterations=    13 aa      1.75940         1.35845       -0.247371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59251781     iterations=     7 aa     -1.03946         1.55075        0.819430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51095900     iterations=     6 aa      2.47727        -1.78181       -0.436030E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83111598     iterations=    14 aa    -0.877183        -1.47966         1.64338    
guidesymopt> BEST orientation guidesym value     -21.38661640     for aa      1.848301657         1.247876850       -0.3170734726     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7635692     RMS=    0.4594922323E-02
guidesymcheck> mean and sd:         0.3899424891        0.2984308835 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3762027420        0.2882150850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.2911032347        1.8687585921       -2.8426991626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39760 E=    -120.044006043723     steps=   99 RMS= 0.71629E-02 Markov E=    -120.763569194069     t=     2415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39761 E=    -120.762832386382     steps=   75 RMS= 0.69663E-02 Markov E=    -120.763569194069     t=     2415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39762 E=    -120.763688191368     steps=   63 RMS= 0.57650E-02 Markov E=    -120.762832386382     t=     2415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39763 E=    -120.762697854929     steps=   90 RMS= 0.79071E-02 Markov E=    -120.763688191368     t=     2415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39764 E=    -119.820971853478     steps=   66 RMS= 0.65829E-02 Markov E=    -120.762697854929     t=     2415.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39765 E=    -120.968359853137     steps=  116 RMS= 0.78486E-02 Markov E=    -120.762697854929     t=     2415.9
guidesymopt> initial guidesym value for identity orientation=    -19.98954868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90687971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19426946     iterations=     9 aa     -1.52070       -0.948180        -1.33108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56455207     iterations=    13 aa     0.813364        -1.28554        -2.60934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44159207     iterations=    10 aa     0.937739         2.68065        0.151181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29681111     iterations=     9 aa     0.827648        -1.18208       -0.558711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38541424     iterations=    10 aa     -2.32013       -0.140078        0.891358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32053850     iterations=    14 aa      1.63785        -1.65353        -1.78535    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90687971     iterations=     9 aa     0.454905        -1.12035         2.01300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38541424     iterations=    13 aa     0.846409         2.34478        -1.20740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00702400     iterations=     7 aa    -0.379839         2.60424        0.597363E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78060431     iterations=    21 aa    -0.486679        -2.39612       -0.956359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09412653     iterations=     6 aa     0.286812         2.03641       -0.231512    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90687971     iterations=    15 aa      1.18649         1.80106        0.171716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31400717     iterations=     8 aa      1.18155        0.771446       -0.690290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56455207     iterations=     9 aa     0.442986E-01    -2.37773         1.22969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44159207     iterations=    15 aa    -0.322378         2.88294        0.327806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19426946     iterations=     9 aa     -1.92688       -0.435609        -1.78132    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90687971     iterations=     8 aa      1.04030         1.89718        0.265095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19426946     iterations=    16 aa    -0.331460         1.51996        0.546027    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90687971     iterations=     9 aa      2.26335        -1.27431        -1.36872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00702400     iterations=     8 aa     0.259670       -0.460732        0.890295    
guidesymopt> BEST orientation guidesym value     -20.90687971     for aa      1.186488652         1.801063427        0.1717160459     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9683599     RMS=    0.7848636135E-02
guidesymcheck> mean and sd:         0.4226636391        0.3008386290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4619629702        1.4619629702       -3.7349719745
guidesymcheck> mean and sd:         0.4435449728        0.3308436454 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39766 E=    -119.565366160393     steps=  117 RMS= 0.63010E-02 Markov E=    -120.968359853137     t=     2416.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39767 E=    -121.166455503821     steps=   63 RMS= 0.67780E-02 Markov E=    -120.968359853137     t=     2416.1
guidesymopt> initial guidesym value for identity orientation=    -20.04315087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82521938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45661728     iterations=    11 aa      1.04593         1.54060        -2.02392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40812999     iterations=    17 aa      1.80050        0.374257E-02   -0.575264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49028246     iterations=    20 aa     -2.20235       -0.811620         1.30349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62353969     iterations=    15 aa    -0.146554         1.33033         2.05318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49897436     iterations=     8 aa    -0.529509        -1.73696         2.03592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37289221     iterations=     6 aa      1.48380        -2.65441       -0.701533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06719992     iterations=     6 aa    -0.617158         1.03289         1.38857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58485149     iterations=     8 aa     -1.48764        -1.61835        0.520191E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09617402     iterations=    11 aa     -1.64888         2.11008        0.394009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62353969     iterations=    13 aa     -2.03463       -0.446008       -0.368175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99401045     iterations=     8 aa    -0.585192        0.460122         2.77954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49897436     iterations=    10 aa     0.107979E-01     2.03033        -2.36427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24537498     iterations=     8 aa     -2.95685       -0.884332       -0.244782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14582773     iterations=     9 aa     -1.74524        0.864660         1.74384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08681836     iterations=    11 aa    -0.610544         1.73252        0.103249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24537498     iterations=    30 aa     -2.85769        -1.13109       -0.236792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54381332     iterations=    17 aa    -0.441307        -1.32066        -2.23355    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82521938     iterations=    16 aa     0.550272E-01    -1.09570         1.40887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36990347     iterations=     8 aa     -1.04224        0.501521       -0.662899E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01557250     iterations=     8 aa     -1.78867       -0.851173        0.919869    
guidesymopt> BEST orientation guidesym value     -20.82521938     for aa     0.5502724297E-01    -1.095699275         1.408872311     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1664555     RMS=    0.6777958606E-02
guidesymcheck> mean and sd:         0.4413475392        0.3204136446 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4146116585        0.2967420567 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3319131267        2.0094788991       -3.8150753841
      50        1.4670648423        2.2145121876       -3.7338634792
guidesymcheck> suggest replacing atom       50 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39768 E=     -120.3950295576 steps=  101 RMS= 0.59631E-02                               t=     2416.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39769 E=     -120.7651736384 steps=   69 RMS= 0.63931E-02                               t=     2416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39770 E=    -120.117840542241     steps=  133 RMS= 0.49306E-02 Markov E=    -121.166455503821     t=     2416.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39771 E=    -119.688464415161     steps=  103 RMS= 0.71056E-02 Markov E=    -121.166455503821     t=     2416.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39772 E=    -120.387470879909     steps=  104 RMS= 0.79267E-02 Markov E=    -121.166455503821     t=     2416.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39773 E=    -119.563074232990     steps=  106 RMS= 0.74916E-02 Markov E=    -121.166455503821     t=     2416.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39774 E=    -121.166674464849     steps=   60 RMS= 0.69720E-02 Markov E=    -121.166455503821     t=     2416.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39775 E=    -120.584952934588     steps=   64 RMS= 0.79717E-02 Markov E=    -121.166674464849     t=     2416.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39776 E=    -119.499329010687     steps=   97 RMS= 0.59629E-02 Markov E=    -121.166674464849     t=     2416.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39777 E=    -119.749469568326     steps=  110 RMS= 0.77631E-02 Markov E=    -121.166674464849     t=     2416.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39778 E=    -120.517695564060     steps=   74 RMS= 0.70329E-02 Markov E=    -121.166674464849     t=     2416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39779 E=    -121.167407032335     steps=   65 RMS= 0.38655E-02 Markov E=    -121.166674464849     t=     2416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39780 E=    -120.687115796639     steps=   85 RMS= 0.49653E-02 Markov E=    -121.167407032335     t=     2416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39781 E=    -119.246738310373     steps=   96 RMS= 0.69419E-02 Markov E=    -121.167407032335     t=     2416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39782 E=    -119.687003472321     steps=  118 RMS= 0.74877E-02 Markov E=    -121.167407032335     t=     2416.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39783 E=    -121.120627780386     steps=   65 RMS= 0.77867E-02 Markov E=    -121.167407032335     t=     2416.9
guidesymopt> initial guidesym value for identity orientation=    -20.09363794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91599751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31517683     iterations=     6 aa      1.88193        -1.78226         1.18517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08131942     iterations=    10 aa     -2.03746        0.565801         1.40102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03601208     iterations=    12 aa     0.276259       -0.501902        -2.35908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19401367     iterations=    12 aa      2.34095        0.168938        -1.84344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19757634     iterations=    18 aa    -0.803886         2.89726       -0.282548E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57475353     iterations=    16 aa     -1.41836        -1.68378        0.104688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45878499     iterations=     9 aa      1.21280        0.199667       -0.913612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51123816     iterations=    13 aa     0.763039       -0.739068       -0.229096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26713258     iterations=     9 aa    -0.700181        0.113327        0.153195    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91599751     iterations=    12 aa    -0.885555E-01     2.27046        0.848101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83053757     iterations=    10 aa    -0.893595        0.301513         1.09287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15735773     iterations=     5 aa     0.497871E-01    -1.59786        -1.48253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45971587     iterations=    11 aa     -1.33190       -0.634385        0.705658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57475353     iterations=     8 aa      1.05886        -2.32250         1.22121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48215414     iterations=    12 aa     -2.19090        0.640633E-01    0.901809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51123816     iterations=    18 aa      1.10635        0.824506         2.25909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00870061     iterations=     8 aa      1.02471         1.51391         2.00904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19401367     iterations=     8 aa     0.473638        -1.28787        0.686299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43346536     iterations=    10 aa      2.11861         1.69576        0.102945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08131942     iterations=    10 aa     0.994225       -0.935913        0.971497    
guidesymopt> BEST orientation guidesym value     -20.91599751     for aa      2.007452362        0.8684829651       -0.5201857424     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1206278     RMS=    0.7786719966E-02
guidesymcheck> mean and sd:         0.4199605797        0.3052074350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5560382846        1.5560382846       -3.7447648836
guidesymcheck> mean and sd:         0.4426126601        0.3426030086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5119898362        1.7585155240       -3.4723610899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39784 E=    -120.088908703959     steps=   75 RMS= 0.53674E-02 Markov E=    -121.120627780386     t=     2417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39785 E=    -119.114393626070     steps=   90 RMS= 0.70686E-02 Markov E=    -121.120627780386     t=     2417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39786 E=    -119.783375591964     steps=  118 RMS= 0.73654E-02 Markov E=    -121.120627780386     t=     2417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39787 E=    -121.133243892879     steps=   71 RMS= 0.75693E-02 Markov E=    -121.120627780386     t=     2417.2
guidesymopt> initial guidesym value for identity orientation=    -20.10773027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89277626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16849778     iterations=    15 aa     -2.23343        0.529110         1.79968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87994901     iterations=     6 aa     -2.35846       -0.515946       -0.369993E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61507686     iterations=    16 aa     0.168224        -2.36497        0.912642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32273919     iterations=     7 aa    -0.824402         1.00470        -1.79479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51317367     iterations=    26 aa      1.26143        0.282652         1.78303    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89277626     iterations=    12 aa    -0.233504         2.28284        0.913544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22866726     iterations=     9 aa    -0.534496       -0.722293         2.22821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39900020     iterations=    11 aa    -0.674888        -1.29968         1.06564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61507686     iterations=    14 aa     -1.80124        -1.27557       -0.186151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32273919     iterations=    13 aa      1.68104        -1.42521        -1.01015    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89277626     iterations=    12 aa      1.84085         1.13258       -0.357363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03256462     iterations=    10 aa      1.37986       -0.404342        0.409088E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89277626     iterations=     7 aa      2.30010        -1.12204        -1.35433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32713167     iterations=    18 aa    -0.321933         1.46480       -0.842433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38314483     iterations=     9 aa      1.54711        -2.63476       -0.667317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59885039     iterations=    13 aa     0.999744        0.432476       -0.187916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59885039     iterations=    10 aa      1.04268        0.332495       -0.366885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19947855     iterations=     9 aa     -1.81586       -0.855446         1.49575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35344638     iterations=     7 aa      2.02437       -0.148848        0.461880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59885039     iterations=    15 aa     0.513193         1.02742         1.06455    
guidesymopt> BEST orientation guidesym value     -20.89277626     for aa    -0.2335035995         2.282841137        0.9135437094     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1332439     RMS=    0.7569269039E-02
guidesymcheck> mean and sd:         0.4221559569        0.3086350560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6495379489        1.6495379489       -3.7512834609
guidesymcheck> mean and sd:         0.4399564277        0.3328559758 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39788 E=    -121.049628919233     steps=  120 RMS= 0.65687E-02 Markov E=    -121.133243892879     t=     2417.3
guidesymopt> initial guidesym value for identity orientation=    -20.03813258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77865526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52821015     iterations=    11 aa    -0.337286        0.446451        -2.84195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54991591     iterations=    15 aa     -1.14745         1.81716       -0.380534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40000515     iterations=    11 aa    -0.716732       -0.179097        -2.16108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38286420     iterations=    13 aa      1.06080       -0.589972        0.912771    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88531736     iterations=    15 aa     0.785438        0.884771        -2.41115    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77865526     iterations=    10 aa      2.34857       -0.950377        -1.26914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27120035     iterations=    13 aa     0.215271        -1.68769        0.404727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69799094     iterations=    10 aa      2.05773        -1.08217        0.181409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77865526     iterations=    11 aa    -0.572050       -0.791067        0.169131    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88531736     iterations=    24 aa     0.338617        0.962316        -1.72175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40000515     iterations=     7 aa      2.16055         1.53359       -0.554836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19658687     iterations=    16 aa    -0.380568         1.55178        0.410832E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39203500     iterations=    10 aa     0.863043        0.245810         2.05049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77865526     iterations=    12 aa      2.32025        0.819608E-01   -0.897758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34202790     iterations=    15 aa    -0.244739       -0.308675E-02     2.57390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07009629     iterations=     8 aa     -2.66527        0.226916       -0.196177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54991591     iterations=    11 aa     -2.25324       -0.658579         1.07739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62365260     iterations=    13 aa      2.03222        0.271586        0.674726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54441936     iterations=     8 aa    -0.434334         1.40164         2.40086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77865526     iterations=    13 aa    -0.255518       -0.975135        0.847203    
guidesymopt> BEST orientation guidesym value     -20.88531736     for aa     0.7854378673        0.8847707907        -2.411151739     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0496289     RMS=    0.6568729024E-02
guidesymcheck> mean and sd:         0.4430856205        0.2950549594 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4545018969        0.3042375041 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4224230054        1.9698597922       -3.5794370258
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39789 E=    -120.080046701116     steps=  183 RMS= 0.65163E-02 Markov E=    -121.049628919233     t=     2417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39790 E=    -119.620067578857     steps=   71 RMS= 0.54650E-02 Markov E=    -121.049628919233     t=     2417.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39791 E=    -120.214759211847     steps=  126 RMS= 0.61249E-02 Markov E=    -121.049628919233     t=     2417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39792 E=    -119.441372253910     steps=  147 RMS= 0.66422E-02 Markov E=    -121.049628919233     t=     2417.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39793 E=    -119.685453833502     steps=   97 RMS= 0.68479E-02 Markov E=    -121.049628919233     t=     2417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39794 E=    -120.523235509733     steps=  109 RMS= 0.79864E-02 Markov E=    -121.049628919233     t=     2417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39795 E=    -120.891626390788     steps=   69 RMS= 0.77540E-02 Markov E=    -121.049628919233     t=     2417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39796 E=    -119.600754975234     steps=  103 RMS= 0.67582E-02 Markov E=    -121.049628919233     t=     2417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39797 E=    -119.710495358178     steps=  146 RMS= 0.73319E-02 Markov E=    -121.049628919233     t=     2417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39798 E=    -121.048781125580     steps=   70 RMS= 0.66693E-02 Markov E=    -121.049628919233     t=     2418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39799 E=    -121.016082151497     steps=   69 RMS= 0.63475E-02 Markov E=    -121.048781125580     t=     2418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39800 E=    -121.051250346382     steps=   64 RMS= 0.72573E-02 Markov E=    -121.048781125580     t=     2418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39801 E=    -119.620360136738     steps=   66 RMS= 0.78438E-02 Markov E=    -121.051250346382     t=     2418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39802 E=    -120.594229973999     steps=   71 RMS= 0.73239E-02 Markov E=    -121.051250346382     t=     2418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39803 E=    -120.236583585659     steps=   62 RMS= 0.69702E-02 Markov E=    -121.051250346382     t=     2418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39804 E=    -119.489939405573     steps=  121 RMS= 0.69440E-02 Markov E=    -121.051250346382     t=     2418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39805 E=    -121.052178089202     steps=   61 RMS= 0.73200E-02 Markov E=    -121.051250346382     t=     2418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39806 E=    -120.470695467665     steps=   84 RMS= 0.70053E-02 Markov E=    -121.052178089202     t=     2418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39807 E=    -121.051801441744     steps=   59 RMS= 0.70849E-02 Markov E=    -121.052178089202     t=     2418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39808 E=    -119.619416356477     steps=  194 RMS= 0.76755E-02 Markov E=    -121.051801441744     t=     2418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39809 E=    -120.753125566269     steps=  121 RMS= 0.79792E-02 Markov E=    -121.051801441744     t=     2418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39810 E=    -120.642479579042     steps=  125 RMS= 0.66649E-02 Markov E=    -121.051801441744     t=     2418.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39811 E=    -120.242356946948     steps=  136 RMS= 0.67365E-02 Markov E=    -121.051801441744     t=     2418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39812 E=    -120.411721610098     steps=   59 RMS= 0.74686E-02 Markov E=    -121.051801441744     t=     2418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39813 E=    -121.052266641860     steps=   49 RMS= 0.60953E-02 Markov E=    -121.051801441744     t=     2418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39814 E=    -120.405461132771     steps=  101 RMS= 0.64600E-02 Markov E=    -121.052266641860     t=     2418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39815 E=    -120.729896102027     steps=   92 RMS= 0.53246E-02 Markov E=    -121.052266641860     t=     2418.9
guidesymopt> initial guidesym value for identity orientation=    -20.27748974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61625704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17608216     iterations=    15 aa    -0.921084        0.300805         1.11708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55842523     iterations=    16 aa     0.901981        0.487547       -0.217041E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17608216     iterations=     8 aa     -1.12050       -0.424705         2.33370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18343327     iterations=     7 aa     -2.09416        0.577147       -0.205760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40391347     iterations=    10 aa    -0.688749        -1.32546        -1.15000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84180055     iterations=    16 aa     0.213461E-02    -2.34099        0.703270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08279989     iterations=     6 aa      1.60845        0.110839        -2.32529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61625704     iterations=    14 aa    -0.683759       -0.726313       -0.103263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61639005     iterations=    17 aa     -1.08411        0.828572        -2.69370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42403782     iterations=     8 aa     -2.19725        0.445935        0.635658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18343327     iterations=     7 aa     0.327351         1.31912         2.52840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61625704     iterations=    22 aa    -0.636034       -0.767823        0.129119E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17608216     iterations=    11 aa    -0.608640        0.683775        0.140185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22876617     iterations=    17 aa      1.59300        -1.44484        -1.54216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28234756     iterations=    17 aa    -0.753585E-01    0.212905E-03    -1.47627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84180055     iterations=     9 aa     -2.19887       -0.727676       -0.616761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67407381     iterations=    14 aa      2.04777        0.110872        0.635277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84180055     iterations=    12 aa     0.238307        0.894451        0.759295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40391347     iterations=    10 aa      1.00176         1.60470        -1.10838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22876617     iterations=    11 aa    -0.898006         1.63142        -2.37521    
guidesymopt> BEST orientation guidesym value     -21.17608216     for aa     -1.120500165       -0.4247045358         2.333696297     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7298961     RMS=    0.5324620604E-02
guidesymcheck> mean and sd:         0.4344140787        0.3677980785 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9858457384        1.9858457384       -3.6926210870
guidesymcheck> mean and sd:         0.4535067312        0.3882290178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.0780293577        4.0638750962       -3.6926210870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39816 E=    -119.869203177271     steps=  110 RMS= 0.69080E-02 Markov E=    -120.729896102027     t=     2419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39817 E=    -120.768386012500     steps=   84 RMS= 0.77879E-02 Markov E=    -120.729896102027     t=     2419.0
guidesymopt> initial guidesym value for identity orientation=    -20.26530164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39407268    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33908281     iterations=    12 aa      1.00667         2.10045       -0.142178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33599683     iterations=    20 aa     -2.25986        -1.73995         1.11121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33908281     iterations=     6 aa     -1.20446         2.15672        0.777548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22860823     iterations=     9 aa      1.89138       -0.102324E-01    0.491163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83140915     iterations=     9 aa     0.929268        0.269689       -0.908292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39407268     iterations=    11 aa      2.34859        0.296538       -0.760373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19883346     iterations=    18 aa    -0.566853E-01   -0.287647       -0.655455    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83140915     iterations=    12 aa    -0.738475         1.06041         2.53592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42157560     iterations=    12 aa     -1.44287        0.237854       -0.135522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10881039     iterations=    11 aa    -0.978166        -2.36696         1.31392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23093728     iterations=    24 aa     0.943489E-01    -2.59931       -0.287868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21711831     iterations=    14 aa     0.685043        -1.23575        0.531855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10881039     iterations=     5 aa     0.305690         1.36049         2.59439    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30946241     iterations=     9 aa    -0.452342        -2.34396       -0.906018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19883346     iterations=    12 aa     0.458161         2.82684       -0.121150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33599683     iterations=    13 aa     -1.96834         1.37699        0.181082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22509889     iterations=    12 aa     0.578284         1.95005        -1.59886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29298417     iterations=    15 aa     0.122968       -0.395332E-01    -2.05300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16702101     iterations=     8 aa      1.09712         1.47776        -2.15506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33908281     iterations=    18 aa      2.59506        0.321267        -1.02904    
guidesymopt> BEST orientation guidesym value     -21.30946241     for aa    -0.4523415315        -2.343961674       -0.9060176716     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7683860     RMS=    0.7787937489E-02
guidesymcheck> mean and sd:         0.4430680208        0.4763493024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.5838298611        2.5838298611       -3.6459344903
guidesymcheck> mean and sd:         0.4142806761        0.4251815212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.3466718901        4.9305017512       -3.6459344903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39818 E=    -120.886277125057     steps=  106 RMS= 0.61849E-02 Markov E=    -120.768386012500     t=     2419.1
guidesymopt> initial guidesym value for identity orientation=    -20.27183837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46465711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82851192     iterations=     5 aa    -0.541388        0.493632        -1.13672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33569904     iterations=     8 aa     0.176837        0.577529        -1.52049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21315305     iterations=     9 aa      1.25097         2.02045       -0.185013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09900612     iterations=     9 aa     -1.12170        -2.38856        0.761087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13107365     iterations=     8 aa     -1.20199        -1.80035        -1.70475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14910904     iterations=    12 aa     0.138523       -0.412962        0.436926    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86732021     iterations=     8 aa     -1.82757        -1.29847       -0.225030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33404723     iterations=    19 aa     -2.44080       -0.273769        0.928318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33404723     iterations=    10 aa      1.03231        0.557746         2.40604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10686777     iterations=    14 aa     -1.20591         1.32850        0.776250    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86732021     iterations=    12 aa     0.551446E-01    0.979302         1.27738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41258614     iterations=    12 aa     -1.44768        0.114535        0.199542E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86732021     iterations=    18 aa    -0.404031         1.03834         2.04919    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86732021     iterations=    14 aa      1.07100       -0.453922        -2.23943    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30494203     iterations=     9 aa     -1.40780        -2.16986        -1.24419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09900612     iterations=     8 aa     0.516468        -2.90750         1.05066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86732021     iterations=     8 aa     -2.10991         1.84064        -1.36793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28183586     iterations=    11 aa      1.30402         2.62471       -0.128578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33404723     iterations=     8 aa     -1.62807         1.56867        0.545673E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28183586     iterations=    13 aa     -1.08315         2.72700        0.142087    
guidesymopt> BEST orientation guidesym value     -21.30494203     for aa     -1.407799017        -2.169857191        -1.244186725     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8862771     RMS=    0.6184918752E-02
guidesymcheck> mean and sd:         0.4355147349        0.4772281782 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.8417067770        2.8417067770       -3.4784404256
guidesymcheck> mean and sd:         0.4004553652        0.4127651890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.3860604657        5.2277672426       -3.4784404256
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39819 E=    -120.886373496827     steps=   71 RMS= 0.73008E-02 Markov E=    -120.886277125057     t=     2419.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39820 E=    -120.885518874531     steps=  119 RMS= 0.72911E-02 Markov E=    -120.886373496827     t=     2419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39821 E=    -119.583818095203     steps=  117 RMS= 0.65028E-02 Markov E=    -120.885518874531     t=     2419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39822 E=    -119.916177500940     steps=   65 RMS= 0.65924E-02 Markov E=    -120.885518874531     t=     2419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39823 E=    -120.309308884759     steps=   81 RMS= 0.68439E-02 Markov E=    -120.885518874531     t=     2419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39824 E=    -120.325128952667     steps=   77 RMS= 0.76927E-02 Markov E=    -120.885518874531     t=     2419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39825 E=    -120.590207522167     steps=  108 RMS= 0.57586E-02 Markov E=    -120.885518874531     t=     2419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39826 E=    -119.940507320233     steps=   89 RMS= 0.52996E-02 Markov E=    -120.885518874531     t=     2419.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39827 E=    -120.411242369435     steps=   98 RMS= 0.76183E-02 Markov E=    -120.885518874531     t=     2419.6
guidesymopt> initial guidesym value for identity orientation=    -20.32140548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16897416    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38453280     iterations=    15 aa    -0.175302E-01    0.185151        0.627074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58264075     iterations=    14 aa    -0.614512        -2.17518        0.648017    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16897416     iterations=    17 aa     -1.44824        -2.15482        -1.24492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38551774     iterations=    10 aa      2.47495        0.545963       -0.255130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21310723     iterations=     9 aa     -1.46412        0.574608        -2.14931    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16897416     iterations=    27 aa    -0.671898        0.645301        0.227301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38664111     iterations=     8 aa     0.464698         1.93822       -0.343454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66970673     iterations=     8 aa     -1.01366        -1.34247         1.61169    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16897416     iterations=    11 aa      2.33241         1.32712         1.32688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50158891     iterations=     9 aa      3.07997        0.317229       -0.271290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50158891     iterations=    16 aa     -1.71011         2.46476        0.171051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32703537     iterations=     9 aa     0.992463       -0.300780         1.48106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38551774     iterations=    11 aa    -0.573903        0.658611        -2.65236    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16897416     iterations=     8 aa     -1.10860       -0.773399         2.68900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64508869     iterations=    20 aa      3.47308        0.186474        -1.39858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45703165     iterations=     9 aa      1.28213       -0.287888        -1.65154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66970673     iterations=     9 aa    -0.307092         1.83933        -2.03477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76192293     iterations=    18 aa     0.244315        -1.06175         1.97845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76192293     iterations=     9 aa      2.32657        -1.00211        -1.10911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29086582     iterations=     9 aa     -1.12434         1.41146         1.22949    
guidesymopt> BEST orientation guidesym value     -21.16897416     for aa     -1.108595774       -0.7733985317         2.688997633     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4112424     RMS=    0.7618316091E-02
guidesymcheck> mean and sd:         0.4308360402        0.4130677202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.2753239292        2.2753239292       -3.7540179807
guidesymcheck> mean and sd:         0.4000043739        0.3460029124 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6634601330        1.7085822169       -3.4885769549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39828 E=    -120.044709495681     steps=   57 RMS= 0.78614E-02 Markov E=    -120.411242369435     t=     2419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39829 E=    -119.313983691999     steps=   89 RMS= 0.56460E-02 Markov E=    -120.411242369435     t=     2419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39830 E=    -119.621010088105     steps=  132 RMS= 0.61246E-02 Markov E=    -120.411242369435     t=     2419.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39831 E=    -119.350844610509     steps=  126 RMS= 0.64496E-02 Markov E=    -120.411242369435     t=     2419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39832 E=    -119.033023979345     steps=  106 RMS= 0.73547E-02 Markov E=    -120.411242369435     t=     2420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39833 E=    -120.411584509005     steps=   64 RMS= 0.72314E-02 Markov E=    -120.411242369435     t=     2420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39834 E=    -120.411484723281     steps=   82 RMS= 0.67011E-02 Markov E=    -120.411584509005     t=     2420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39835 E=    -120.239995598503     steps=   91 RMS= 0.69663E-02 Markov E=    -120.411484723281     t=     2420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39836 E=    -120.410488287072     steps=   56 RMS= 0.75660E-02 Markov E=    -120.411484723281     t=     2420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39837 E=    -118.626981573171     steps=   97 RMS= 0.70358E-02 Markov E=    -120.410488287072     t=     2420.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39838 E=    -120.411978988184     steps=   77 RMS= 0.58830E-02 Markov E=    -120.410488287072     t=     2420.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39839 E=    -119.531004631955     steps=   65 RMS= 0.79173E-02 Markov E=    -120.411978988184     t=     2420.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39840 E=    -119.374223144261     steps=   76 RMS= 0.74697E-02 Markov E=    -120.411978988184     t=     2420.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39841 E=    -120.411679184672     steps=   81 RMS= 0.67055E-02 Markov E=    -120.411978988184     t=     2420.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39842 E=    -119.020713116398     steps=  111 RMS= 0.75840E-02 Markov E=    -120.411679184672     t=     2420.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39843 E=    -119.746301661695     steps=   83 RMS= 0.59451E-02 Markov E=    -120.411679184672     t=     2420.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39844 E=    -119.761464190931     steps=   96 RMS= 0.60232E-02 Markov E=    -120.411679184672     t=     2420.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39845 E=    -120.412060141043     steps=   72 RMS= 0.48263E-02 Markov E=    -120.411679184672     t=     2420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39846 E=    -120.359647367245     steps=  140 RMS= 0.52816E-02 Markov E=    -120.412060141043     t=     2420.6
guidesymopt> initial guidesym value for identity orientation=    -19.84267553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57494981    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57494981     iterations=    22 aa     0.393007        -2.31418         1.02114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80734903     iterations=     9 aa    -0.285888        0.123562         1.24337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55890225     iterations=    13 aa    -0.683352         2.44625         1.11867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23736438     iterations=     6 aa     -1.22990         1.30468        0.247606    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77433858     iterations=    11 aa      2.07325       -0.866827        0.489604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31138577     iterations=    16 aa    -0.364263       -0.331239       -0.134850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57494981     iterations=    10 aa     -2.14942       -0.547377       -0.643570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51104984     iterations=    11 aa    -0.843658       -0.447877       -0.723857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93816265     iterations=    14 aa     0.226306         1.69902         2.02594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31138577     iterations=    16 aa     -2.49197        -2.64436       -0.755907E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90165786     iterations=     8 aa     0.372841       -0.903776         1.02018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05708960     iterations=     5 aa      1.55086        0.907452         1.75869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12193046     iterations=    19 aa    -0.996942E-01    -1.97138       -0.102252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97210065     iterations=    10 aa     -1.32762        -1.54745         1.69978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98341164     iterations=     8 aa     0.676509         1.06065       -0.385580    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77433858     iterations=    16 aa     -2.04335        -1.89652        -1.41398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57494981     iterations=     8 aa      1.16343       -0.447426        -2.11822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06991006     iterations=    14 aa     0.644935        -1.64982         2.27431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50767872     iterations=     8 aa      1.18356       -0.777559E-01    -1.23416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55890225     iterations=    17 aa    -0.610037       -0.668493        0.238312    
guidesymopt> BEST orientation guidesym value     -20.77433858     for aa     -2.043351928        -1.896524978        -1.413983874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3596474     RMS=    0.5281598751E-02
guidesymcheck> mean and sd:         0.4566124116        0.4318349593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.2492701514        2.2492701514       -3.4130899353
guidesymcheck> mean and sd:         0.4542275326        0.4116142682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.0944827099        2.1079013143       -3.5785017473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39847 E=    -120.331649759635     steps=   85 RMS= 0.66982E-02 Markov E=    -120.359647367245     t=     2420.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39848 E=    -119.963879251769     steps=  135 RMS= 0.72709E-02 Markov E=    -120.359647367245     t=     2420.8
guidesymopt> initial guidesym value for identity orientation=    -19.59023777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01919922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58693400     iterations=    22 aa     0.360749         2.17477        0.834812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53123737     iterations=    20 aa     0.222597        0.852290         1.65389    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53123737     iterations=     8 aa    -0.480791        -2.51052        0.846427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58693400     iterations=    20 aa     -1.09448        0.976922        -2.49373    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01919922     iterations=    18 aa      1.87341        -1.19743        0.290113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34162992     iterations=    32 aa     0.353264        -2.35231         1.23549    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58693400     iterations=     7 aa      2.06308        -1.42184        -1.40632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58693400     iterations=     9 aa     0.573987        -1.25893         2.28998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04697596     iterations=     6 aa     0.290070        -1.14450        -2.59819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39809949     iterations=    14 aa     -1.23475         1.81944        0.126847    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01919922     iterations=    16 aa      1.14693        0.917597        -2.90852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58693400     iterations=    11 aa     -1.17758        0.313668        -1.71295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58693400     iterations=    20 aa     0.245672        -1.23921         1.90150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26011180     iterations=     9 aa     0.739743         1.98847         1.83811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99767897     iterations=     8 aa      1.43091        0.944111E-01    0.351516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53123737     iterations=    16 aa     0.200841        -2.67411         1.02559    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39809949     iterations=     8 aa     0.932132         2.18715       -0.941994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41274531     iterations=     9 aa     0.269417       -0.203194         2.50768    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01919922     iterations=    17 aa    -0.357256E-01    -2.33816       -0.807917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86594391     iterations=     8 aa    -0.923472       -0.566333        0.969964    
guidesymopt> BEST orientation guidesym value     -21.01919922     for aa      1.873414271        -1.197432667        0.2901133547     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9638793     RMS=    0.7270936631E-02
guidesymcheck> mean and sd:         0.4155268566        0.3745590104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2379043976        2.2379043976       -3.3663140984
guidesymcheck> mean and sd:         0.4337299568        0.4354783915 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      30        1.8816587930        2.9968236971       -3.4836982633
      46        2.0435340975        2.7267080513       -3.7386545970
      23        2.0946880242        2.3805478870       -2.8640736084
guidesymcheck> suggest replacing atom       23 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39849 E=     -119.1502316957 steps=   63 RMS= 0.56339E-02                               t=     2420.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39850 E=     -119.9630698980 steps=   54 RMS= 0.71681E-02                               t=     2420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39851 E=    -120.034288046387     steps=   71 RMS= 0.75605E-02 Markov E=    -119.963879251769     t=     2421.0
guidesymopt> initial guidesym value for identity orientation=    -19.61704765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60765463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35992438     iterations=    22 aa     0.228263        0.885838         1.28178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03652301     iterations=     9 aa      1.53808        -1.27541         1.49374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16163325     iterations=     9 aa     -2.49220       -0.247197E-02     1.18840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27592642     iterations=    14 aa     0.805734        -1.29716        -2.59086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04385227     iterations=    19 aa      1.53239        0.310863        -2.36335    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60765463     iterations=    14 aa      1.32006         1.69411        0.258376    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60765463     iterations=     8 aa    -0.973975       -0.323546       -0.670880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16163325     iterations=    15 aa     0.740475         2.18574       -0.820370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23104977     iterations=    14 aa      1.67825       -0.296239       -0.960948E-03
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60765463     iterations=    12 aa    -0.947330       -0.377983       -0.563572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42791685     iterations=    11 aa      1.79412        -1.61930        -1.80519    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60765463     iterations=    18 aa    -0.764544       -0.652347        0.333177E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78851802     iterations=    16 aa      2.38861        0.622076         1.06347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14339605     iterations=     9 aa     0.393243        -2.04337        0.563632    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78851802     iterations=    11 aa    -0.938188        0.240738        0.992386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85200953     iterations=     8 aa     0.152126E-01     2.02081        -1.76058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60765463     iterations=    15 aa     -1.03926       -0.158390       -0.978472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00848188     iterations=     8 aa      1.18898         2.37416        0.496532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60765463     iterations=    12 aa     -1.01230       -0.233544       -0.841678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42791685     iterations=    10 aa      1.94905        -1.13238        -1.61106    
guidesymopt> BEST orientation guidesym value     -20.78851802     for aa    -0.9381881178        0.2407381801        0.9923864931     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0342880     RMS=    0.7560479776E-02
guidesymcheck> mean and sd:         0.4636835335        0.4921343197 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        2.1006761564        2.1006761564       -3.7237792456
      42        2.9580250143        2.9580250143       -3.0378217042
guidesymcheck> suggest replacing atom       42 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39852 E=     -119.6723196031 steps=  157 RMS= 0.64906E-02                               t=     2421.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39853 E=     -119.4015208806 steps=   59 RMS= 0.71978E-02                               t=     2421.1
guidesymcheck> mean and sd:         0.4403011015        0.4061175951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4919352498        3.0046662110       -3.2698381668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39854 E=    -118.708618295872     steps=  120 RMS= 0.73840E-02 Markov E=    -120.034288046387     t=     2421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39855 E=    -119.104122810192     steps=   87 RMS= 0.66865E-02 Markov E=    -120.034288046387     t=     2421.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39856 E=    -120.055576233423     steps=   72 RMS= 0.40408E-02 Markov E=    -120.034288046387     t=     2421.3
guidesymopt> initial guidesym value for identity orientation=    -19.63266278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55453460    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42302676     iterations=    12 aa     0.116170        -2.20450        -1.91523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99274930     iterations=     5 aa    -0.393910        0.709810        -2.85055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35399037     iterations=    15 aa      1.62741        -2.27376        -1.54148    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71525796     iterations=    10 aa     -1.04219       -0.164178         1.71418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33336922     iterations=     9 aa     -2.57454        0.787799       -0.614019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36751476     iterations=     6 aa     -1.19512       -0.582086       -0.424955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54607546     iterations=    17 aa    -0.623296        -2.17239        0.498350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26433709     iterations=    17 aa    -0.220251        -1.00705        -1.12282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36751476     iterations=    15 aa     -1.82931         1.80936         1.98357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88882367     iterations=     8 aa      1.37418       -0.580246        0.347900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42302676     iterations=    10 aa     -1.12312         1.03501        -1.02426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23872964     iterations=    12 aa     -2.36463       -0.349781        -1.29967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54607546     iterations=     7 aa    -0.303090        -2.27547        0.651853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11958756     iterations=    10 aa     -2.06224        -1.45074       -0.814081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26433709     iterations=    18 aa      2.47935         1.17176        -1.44672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35399037     iterations=    12 aa    -0.867402       -0.520630       -0.244332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36751476     iterations=     9 aa     0.959309         1.57960        0.452336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98188842     iterations=    11 aa    -0.997829        -1.34660       -0.788327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54607546     iterations=    12 aa     0.170085E-01     1.00767         1.32517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99274930     iterations=     6 aa      2.61204        0.104330       -0.271064    
guidesymopt> BEST orientation guidesym value     -20.71525796     for aa     -1.042189722       -0.1641782681         1.714181510     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0555762     RMS=    0.4040843099E-02
guidesymcheck> mean and sd:         0.4371142535        0.3975991955 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.9549411167        1.9549411167       -3.7266177574
      12        2.0259090546        2.0259090546       -3.3103729243
guidesymcheck> suggest replacing atom       12 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39857 E=     -120.0553504109 steps=   39 RMS= 0.52386E-02                               t=     2421.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39858 E=     -118.8753176816 steps=  109 RMS= 0.66366E-02                               t=     2421.4
guidesymcheck> mean and sd:         0.4732242840        0.4619584811 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        2.2427826239        2.5439759082       -3.3448429760
      12        2.3571231236        4.3830321782       -3.3315469559
guidesymcheck> suggest replacing atom       12 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39859 E=     -119.5703082790 steps=   47 RMS= 0.63225E-02                               t=     2421.5
guidesymcheck> suggest replacing atom       23 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39860 E=     -118.4616657164 steps=  122 RMS= 0.66497E-02                               t=     2421.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39861 E=    -119.149272691951     steps=  147 RMS= 0.71348E-02 Markov E=    -120.055576233423     t=     2421.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39862 E=    -118.478382292163     steps=   76 RMS= 0.70407E-02 Markov E=    -120.055576233423     t=     2421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39863 E=    -119.842861872220     steps=   73 RMS= 0.64678E-02 Markov E=    -120.055576233423     t=     2421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39864 E=    -120.582920034413     steps=  160 RMS= 0.78421E-02 Markov E=    -120.055576233423     t=     2421.8
guidesymopt> initial guidesym value for identity orientation=    -20.02203852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42800044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89844845     iterations=     8 aa      1.99127        -1.51300       -0.563197    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55156625     iterations=     8 aa    -0.562415        -1.15435        -2.02862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40350423     iterations=    18 aa     0.770444       -0.454879        -2.92555    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55156625     iterations=    10 aa     -1.10535        -1.03272        -2.62460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50912650     iterations=     8 aa     -1.20124        0.263510        -1.51038    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55156625     iterations=    14 aa    -0.787065        -1.12090        -2.29382    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55156625     iterations=    11 aa     0.351170        -1.00425       -0.634767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33172984     iterations=    15 aa      1.77937        -1.73135         1.09316    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55156625     iterations=     5 aa    -0.152608        -1.14942        -1.47217    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55156625     iterations=    10 aa     -2.23574        0.206179        0.919274    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61907652     iterations=    14 aa     0.785360        0.639499        0.152609    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61907652     iterations=     9 aa     0.964297        0.339880       -0.476228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55156625     iterations=    11 aa     0.308925        -1.02361       -0.712906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22747313     iterations=     9 aa     -2.01194       -0.459687        -1.78383    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73692960     iterations=    15 aa    -0.845193        -2.06566        0.400275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61907652     iterations=    11 aa    -0.138253         1.21292         1.94835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27688985     iterations=     7 aa     -2.85124        0.751557       -0.219115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08562020     iterations=    10 aa    -0.797015       -0.767207E-01    -2.86335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41357221     iterations=    10 aa    -0.713472       -0.243432         1.42503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55156625     iterations=    14 aa    -0.616260        -1.14856        -2.09464    
guidesymopt> BEST orientation guidesym value     -20.73692960     for aa    -0.8451934447        -2.065655053        0.4002746199     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.5829200     RMS=    0.7842139757E-02
guidesymcheck> mean and sd:         0.4979217700        0.3952070797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.0830086607        2.0830086607       -3.2579665677
guidesymcheck> mean and sd:         0.4939387161        0.3852941253 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8270380618        2.7441809646       -3.4806047022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39865 E=    -120.477879938585     steps=   67 RMS= 0.62350E-02 Markov E=    -120.582920034413     t=     2421.9
guidesymopt> initial guidesym value for identity orientation=    -20.17846963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60634844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27088364     iterations=    13 aa     -1.21886       -0.453343        -1.08352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39096765     iterations=     7 aa     -2.21081        0.165040E-01    -1.75987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55955111     iterations=    11 aa      2.65673        0.763695         1.05004    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94948160     iterations=    17 aa      1.79788         2.33363         1.44205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60634844     iterations=    14 aa     -1.06623         1.26233        -2.76885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60634844     iterations=    14 aa      1.53437        -2.43135        -1.68398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65293704     iterations=    11 aa      1.18725        0.126395         1.77321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54580310     iterations=    17 aa    -0.441424        0.604989         2.62168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21241645     iterations=    11 aa     -2.21305       -0.971478        0.577400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44990179     iterations=    17 aa     -1.91803       -0.354215        -2.14598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65293704     iterations=     9 aa    -0.871203E-02    -1.10450        -1.26483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65293704     iterations=    12 aa     0.247395         2.25465       -0.913569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65293704     iterations=    24 aa      1.21660        0.315201         2.02767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44721984     iterations=     9 aa     0.700993E-01     2.91112        0.402557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30104246     iterations=     8 aa     -1.18998         2.14987        0.925492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53660587     iterations=    13 aa      1.63191       -0.397921       -0.220637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53660587     iterations=     9 aa     0.701503         2.00100         1.85351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30881087     iterations=     6 aa     0.647238E-01    0.798150       -0.309718E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94948160     iterations=    17 aa     -1.07202       -0.290557         1.97399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53660587     iterations=     9 aa    -0.449655         1.76680        -1.90645    
guidesymopt> BEST orientation guidesym value     -20.94948160     for aa      1.797884390         2.333629526         1.442045837     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4778799     RMS=    0.6234964368E-02
guidesymcheck> mean and sd:         0.4473556023        0.3413456674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8128411603        1.8128411603       -3.6595590390
guidesymcheck> mean and sd:         0.4328435092        0.3079329837 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5441773638        1.7348493721       -3.7364994385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39866 E=    -118.867687955200     steps=  136 RMS= 0.71138E-02 Markov E=    -120.477879938585     t=     2422.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39867 E=    -120.464833306718     steps=  137 RMS= 0.70046E-02 Markov E=    -120.477879938585     t=     2422.1
guidesymopt> initial guidesym value for identity orientation=    -20.19076794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71890594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41732679     iterations=    10 aa      2.87906        0.746585        0.376362E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28587912     iterations=    10 aa     -1.44573        -1.12649         2.31573    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71890594     iterations=    20 aa    -0.231137       -0.937847         1.48756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34944208     iterations=    14 aa    -0.523777       -0.116030        -2.60796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51859889     iterations=     6 aa      1.07340        -1.53782        0.936061    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34944208     iterations=     9 aa     0.218029       -0.354902         1.13878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55256302     iterations=    11 aa      2.32493        -2.11047         1.35128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55256302     iterations=     8 aa     -1.90145        -1.27151        0.984613E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71890594     iterations=     8 aa      2.02703        -1.63661        -1.13441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45600691     iterations=    13 aa     -1.37532       -0.436677       -0.628444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41732679     iterations=     6 aa    -0.936829E-01    0.200249        -2.46649    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71890594     iterations=     6 aa    -0.929120        0.313237        -1.58868    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40927088     iterations=    13 aa      2.37985        0.342991        0.959084    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.40927088     iterations=    17 aa    -0.523576        0.777371       -0.377843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55499092     iterations=    14 aa      1.63693       -0.490935       -0.423415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58065774     iterations=    17 aa     0.812994        0.128932         1.90176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28434593     iterations=     7 aa     -2.00473        -2.36144       -0.543630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55949535     iterations=    12 aa     -1.70446        -1.41750       -0.163800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55499092     iterations=    18 aa     0.603755        -2.00724        -1.77492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27597601     iterations=    28 aa     -1.30218         1.22320         1.13970    
guidesymopt> BEST orientation guidesym value     -21.40927088     for aa    -0.5235763258        0.7773706408       -0.3778428381     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4648333     RMS=    0.7004605729E-02
guidesymcheck> mean and sd:         0.3732089449        0.3320948872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7332576153        1.7332576153       -3.5133256615
guidesymcheck> mean and sd:         0.3706350195        0.3331862348 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5140057600        2.6754506894       -3.2432104807
      56        1.6669074444        2.3656441156       -3.5831968982
guidesymcheck> suggest replacing atom       56 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39868 E=     -119.8143311473 steps=   64 RMS= 0.74694E-02                               t=     2422.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39869 E=     -119.9375791719 steps=   59 RMS= 0.64074E-02                               t=     2422.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39870 E=    -119.664242680215     steps=   83 RMS= 0.68994E-02 Markov E=    -120.464833306718     t=     2422.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39871 E=    -120.034468668758     steps=  163 RMS= 0.66849E-02 Markov E=    -120.464833306718     t=     2422.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39872 E=    -119.489373152189     steps=  102 RMS= 0.61005E-02 Markov E=    -120.464833306718     t=     2422.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39873 E=    -120.370606530609     steps=   99 RMS= 0.74539E-02 Markov E=    -120.464833306718     t=     2422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39874 E=    -120.464266058227     steps=   90 RMS= 0.77457E-02 Markov E=    -120.464833306718     t=     2422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39875 E=    -120.861104162689     steps=   81 RMS= 0.63573E-02 Markov E=    -120.464266058227     t=     2422.6
guidesymopt> initial guidesym value for identity orientation=    -19.99258879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46254032    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30731863     iterations=    26 aa     -1.23868        -1.84532        0.177693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27759205     iterations=    15 aa      1.12231         1.00419        -1.27003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16911978     iterations=     9 aa      1.49083         1.37466        -2.00536    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46254032     iterations=    13 aa    -0.762885       -0.474966       -0.465151E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35190237     iterations=    12 aa      1.30643         1.30583         1.19849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30731863     iterations=    16 aa     -1.05232        -1.96834        0.287423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90274433     iterations=    12 aa      2.11882       -0.429634        -1.72412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35965601     iterations=    15 aa      1.44625       -0.251056        0.610512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16714084     iterations=    10 aa      1.70965       -0.402495E-01     2.06993    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48230191     iterations=    12 aa     0.685139       -0.823929       -0.121094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08556242     iterations=    15 aa    -0.551373        0.790381         1.55838    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19088625     iterations=    17 aa      1.85824        -1.22502        0.176043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13700195     iterations=    15 aa    -0.750900        -2.52552       -0.376519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27759205     iterations=    14 aa    -0.990696         1.14064         1.29232    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19088625     iterations=    12 aa    -0.975099        0.111022         1.16380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16911978     iterations=    13 aa      1.83321        0.108108E-01     1.56203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20168757     iterations=     8 aa     0.453178E-01    -2.74066        0.656476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20735440     iterations=    10 aa      1.37307         1.42272        -2.53731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44136855     iterations=    10 aa    -0.683975       -0.133459         1.20568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04340278     iterations=     8 aa    -0.295519       -0.320487         1.42705    
guidesymopt> BEST orientation guidesym value     -21.19088625     for aa      1.858240435        -1.225015413        0.1760430996     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8611042     RMS=    0.6357288770E-02
guidesymcheck> mean and sd:         0.3649845186        0.2901918965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3889580577        1.3889580577       -3.5050604444
guidesymcheck> mean and sd:         0.3801346552        0.3239627899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6834122914        2.3621181977       -3.6745710647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39876 E=    -120.810206002766     steps=  156 RMS= 0.72716E-02 Markov E=    -120.861104162689     t=     2422.7
guidesymopt> initial guidesym value for identity orientation=    -20.06877375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21446419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04169398     iterations=     8 aa      1.06338       -0.313833        0.237175    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21446419     iterations=    17 aa      1.55551        -1.59465       -0.687793E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31748724     iterations=     9 aa     0.329422         1.12889         1.56850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02170270     iterations=     9 aa      1.30450        0.730238         1.32573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99202362     iterations=     9 aa    -0.652634       -0.350443        -2.52944    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42770588     iterations=     9 aa      1.93672        0.803539       -0.304419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31748724     iterations=    11 aa      1.04232       -0.577848        -1.64963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16454915     iterations=    10 aa    -0.321033       -0.207354       -0.290028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12761746     iterations=     8 aa      1.85779         2.04972        0.474755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18204548     iterations=    12 aa      2.22076        0.906674        -1.84559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42770588     iterations=     6 aa    -0.992964         1.17574        -2.62462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99202362     iterations=     6 aa     -2.94593       -0.360362        0.834379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24534077     iterations=    11 aa     0.635696        -1.92398        -1.50828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14818491     iterations=     7 aa      2.15286       -0.584775         1.85938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42770588     iterations=    18 aa      1.96424        -1.56570        -1.42328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24534077     iterations=    13 aa     0.609445        -1.94153        -1.52661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37108581     iterations=    15 aa     0.106574        -1.08286         1.31770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11680213     iterations=    11 aa     0.237800        0.207934         2.11636    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21446419     iterations=    15 aa     0.226176        -2.33998       -0.779716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21590503     iterations=    16 aa     -1.52575        0.279683        -1.42859    
guidesymopt> BEST orientation guidesym value     -21.21446419     for aa     0.6322691211        -2.207827834       -0.5974174148     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8102060     RMS=    0.7271587494E-02
guidesymcheck> mean and sd:         0.4045456074        0.3892000106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6812604684        1.6812604684       -3.6177290075
guidesymcheck> mean and sd:         0.3933378395        0.3791426574 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9317794902        2.4213597765       -3.7163838462
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39877 E=    -120.495938358929     steps=  108 RMS= 0.73547E-02 Markov E=    -120.810206002766     t=     2422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39878 E=    -120.824530926019     steps=   83 RMS= 0.58207E-02 Markov E=    -120.810206002766     t=     2422.9
guidesymopt> initial guidesym value for identity orientation=    -19.99319942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33556259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31523041     iterations=    12 aa     -1.68612        -1.82294       -0.215182E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87953997     iterations=    16 aa     0.411585       -0.885990        -1.89007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27299440     iterations=    11 aa     -1.79130        -2.60549        -1.14126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19145298     iterations=     8 aa    -0.115042        -2.41593         1.24977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31523041     iterations=     8 aa      1.41611        -2.40997        0.907146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03331045     iterations=     5 aa      1.83415       -0.237318         1.50619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29354910     iterations=    17 aa      1.07229        -1.55413        -1.13450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13788499     iterations=    11 aa    -0.425933         1.40607        0.532028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15278673     iterations=    11 aa     -1.63804       -0.777813        -2.28779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25637107     iterations=    18 aa     -1.35221         2.66746        0.234786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07647465     iterations=     8 aa      2.41206        -1.61922        0.155534    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.39740776     iterations=    17 aa     0.418681        0.800376        0.714084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33556259     iterations=     7 aa     -2.25755       -0.639280         1.22334    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39740776     iterations=    24 aa     0.895408        0.196941       -0.912880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11577763     iterations=    13 aa     -2.10259         1.45288         1.81963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26328428     iterations=    15 aa     -2.36520         1.79617         1.67842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31523041     iterations=     8 aa    -0.139557        0.741883         1.74004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08063803     iterations=    11 aa     -1.63220         1.85014         2.06183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87953997     iterations=    10 aa     -2.31469        0.100770        0.815113E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18294686     iterations=    12 aa      2.68603       -0.364259       -0.154188    
guidesymopt> BEST orientation guidesym value     -20.39740776     for aa     0.8954080662        0.1969408553       -0.9128802999     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8245309     RMS=    0.5820740197E-02
guidesymcheck> mean and sd:         0.5268069357        0.3468604958 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5184317527        0.3476009181 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6402921324        2.7745138651       -3.2843385259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39879 E=    -120.445498743610     steps=  121 RMS= 0.59433E-02 Markov E=    -120.824530926019     t=     2423.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39880 E=    -119.747138164363     steps=  116 RMS= 0.57796E-02 Markov E=    -120.824530926019     t=     2423.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39881 E=    -120.810055333432     steps=   82 RMS= 0.68105E-02 Markov E=    -120.824530926019     t=     2423.1
guidesymopt> initial guidesym value for identity orientation=    -20.11811245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48150875    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54288467     iterations=    10 aa    -0.593236         1.34840        0.745611    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72356003     iterations=    13 aa      1.13518        0.340270         1.93734    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74538981     iterations=    11 aa     -1.34891        -1.75346        0.164168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31428125     iterations=     7 aa    -0.272571        0.857773         1.18495    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13451559     iterations=    10 aa      2.21881       -0.514063        0.558914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39595355     iterations=    22 aa      1.71366         1.62494        -1.10986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39595355     iterations=    18 aa     0.171257        -1.00377       -0.363622E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32775388     iterations=    10 aa     -1.25816       -0.132993        0.331147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72356003     iterations=    11 aa     0.586395       -0.797018       -0.286236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41859680     iterations=    10 aa     -1.81212        0.319717         1.59517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42099663     iterations=    10 aa      1.55813       -0.596945       -0.638844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48150875     iterations=    12 aa      2.27186        -1.11885       -0.859103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74538981     iterations=     9 aa    -0.146629         1.06651         1.72391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33285162     iterations=     7 aa    -0.798313         1.60311       -0.906553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34407298     iterations=     8 aa    -0.194773        0.432514        -2.57271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63987725     iterations=    16 aa    -0.100905        0.679641         1.73601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72356003     iterations=    13 aa      2.16724         1.83888        -1.52081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52650141     iterations=    11 aa    -0.276386       -0.849413        0.664527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31825819     iterations=    10 aa    -0.196055       -0.768510E-01    -1.99839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54288467     iterations=    14 aa     -1.28454         1.00156         1.52472    
guidesymopt> BEST orientation guidesym value     -21.13451559     for aa      2.218806035       -0.5140628632        0.5589141851     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8100553     RMS=    0.6810458191E-02
guidesymcheck> mean and sd:         0.3730679553        0.2959731160 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4051947175        0.3959247842 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.4454448938        3.2740262300       -3.6121760579
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39882 E=    -119.675153672783     steps=  169 RMS= 0.61847E-02 Markov E=    -120.810055333432     t=     2423.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39883 E=    -120.861477257932     steps=   70 RMS= 0.48856E-02 Markov E=    -120.810055333432     t=     2423.2
guidesymopt> initial guidesym value for identity orientation=    -20.17215756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85129980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85129980     iterations=    13 aa     0.194108        0.979387         1.00533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50217297     iterations=     6 aa     0.206148         2.50038       -0.810960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81721416     iterations=    11 aa     -2.13347        -1.34609       -0.205846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42824830     iterations=    16 aa     0.210306        -2.30590        -2.21085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14415700     iterations=     9 aa      1.51738        -1.37088        0.930380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43073987     iterations=     7 aa     -1.46953        -1.78802       -0.418316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25701164     iterations=    13 aa    -0.121222       -0.585204         2.27826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48378409     iterations=    11 aa      2.37499        -1.19425       -0.812991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81721416     iterations=    11 aa     -1.21075        -2.21333        0.207664    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34238630     iterations=     7 aa     -1.03516       -0.189572         1.66920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39010506     iterations=    14 aa    -0.897920        -1.33827        -1.01472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43073987     iterations=     8 aa    -0.280571        -2.26701        0.169016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85129980     iterations=    13 aa     -2.08455         1.83166        -1.43133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22566456     iterations=    17 aa    -0.102045        0.420023        -3.00371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81721416     iterations=    10 aa    -0.510146        0.711864         2.63182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20638783     iterations=    11 aa     0.999117E-01   -0.215779        -1.54063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21921774     iterations=     9 aa     -1.10981       -0.548642       -0.361416E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50217297     iterations=    11 aa     0.801903         1.05183         3.10918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36977023     iterations=    15 aa     0.941928         1.48425        -1.22816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48580768     iterations=    13 aa     -1.15425         2.30684         1.08750    
guidesymopt> BEST orientation guidesym value     -21.34238630     for aa     -1.035157410       -0.1895724498         1.669199050     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8614773     RMS=    0.4885637512E-02
guidesymcheck> mean and sd:         0.3771757471        0.3654378873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.8890493227        1.8890493227       -3.6685725553
guidesymcheck> mean and sd:         0.3689287891        0.3509436615 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5886313436        1.8055986184       -3.1285165731
      56        1.6492171748        2.7416597165       -3.5029786197
guidesymcheck> suggest replacing atom       56 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39884 E=     -120.8605935223 steps=   39 RMS= 0.71463E-02                               t=     2423.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39885 E=     -120.7264077851 steps=  117 RMS= 0.66513E-02                               t=     2423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39886 E=    -120.725064183662     steps=   74 RMS= 0.49833E-02 Markov E=    -120.861477257932     t=     2423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39887 E=    -120.067995380998     steps=  128 RMS= 0.78053E-02 Markov E=    -120.861477257932     t=     2423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39888 E=    -120.668879681721     steps=   90 RMS= 0.67758E-02 Markov E=    -120.861477257932     t=     2423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39889 E=    -120.860787025093     steps=   67 RMS= 0.64285E-02 Markov E=    -120.861477257932     t=     2423.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39890 E=    -119.591673028387     steps=   76 RMS= 0.77108E-02 Markov E=    -120.860787025093     t=     2423.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39891 E=    -120.860748149647     steps=   70 RMS= 0.69413E-02 Markov E=    -120.860787025093     t=     2423.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39892 E=    -119.891224016123     steps=  106 RMS= 0.72557E-02 Markov E=    -120.860748149647     t=     2423.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39893 E=    -120.738363573700     steps=   74 RMS= 0.49160E-02 Markov E=    -120.860748149647     t=     2423.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39894 E=    -120.495912691022     steps=   71 RMS= 0.75684E-02 Markov E=    -120.860748149647     t=     2423.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39895 E=    -119.173134518931     steps=   96 RMS= 0.67909E-02 Markov E=    -120.860748149647     t=     2423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39896 E=    -119.634230408624     steps=   85 RMS= 0.67072E-02 Markov E=    -120.860748149647     t=     2423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39897 E=    -120.274106926415     steps=  116 RMS= 0.73432E-02 Markov E=    -120.860748149647     t=     2424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39898 E=    -119.854927796059     steps=  123 RMS= 0.78954E-02 Markov E=    -120.860748149647     t=     2424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39899 E=    -120.860503864768     steps=   65 RMS= 0.61552E-02 Markov E=    -120.860748149647     t=     2424.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39900 E=    -119.834487708368     steps=  122 RMS= 0.61064E-02 Markov E=    -120.860503864768     t=     2424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39901 E=    -120.861500343517     steps=  110 RMS= 0.40243E-02 Markov E=    -120.860503864768     t=     2424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39902 E=    -120.712919470723     steps=  107 RMS= 0.60814E-02 Markov E=    -120.861500343517     t=     2424.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.35623374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01696270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51246536     iterations=     7 aa    -0.878582        0.824971       -0.770414    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01696270     iterations=    11 aa      1.47099        -2.16382         1.32742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49539421     iterations=    21 aa      2.21461         1.00382        -1.69507    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01696270     iterations=    13 aa      1.12186       -0.309470        -1.98460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34982280     iterations=     8 aa    -0.752693         1.34676         1.37969    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01696270     iterations=    13 aa      1.12410       -0.340582        -2.02837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34157975     iterations=     8 aa      2.53116        -1.09166        0.873900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41252252     iterations=    10 aa      1.26658         1.89781        0.127110    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39023559     iterations=     9 aa    -0.760991        0.534308        0.227716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51588190     iterations=    10 aa     0.656847       -0.462340        0.241975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49216023     iterations=    12 aa    -0.116901        -3.17103       -0.328741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26093405     iterations=    12 aa     0.648753        -1.12723        0.941360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49216023     iterations=    16 aa    -0.100049        0.289532        -2.85060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33442846     iterations=     8 aa      2.35298        0.929945        0.467665    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39023559     iterations=    14 aa     0.780696         1.07271        -2.63747    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39023559     iterations=     8 aa    -0.498284        0.795693       -0.512109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15856182     iterations=     6 aa      1.44822        0.376151        0.558449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01696270     iterations=    23 aa     -1.21847        0.931422         2.93273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51588190     iterations=    13 aa     0.655531       -0.464053        0.236895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42514354     iterations=    22 aa      1.80817         1.29524        0.158766    
guidesymopt> BEST orientation guidesym value     -21.39023559     for aa     0.7806957674         1.072710326        -2.637471514     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7129195     RMS=    0.6081423678E-02
guidesymcheck> mean and sd:         0.3643635233        0.3409474881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3968156388        1.3968156388       -3.5940403066
guidesymcheck> mean and sd:         0.3789006197        0.3609297854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6389661476        1.7152929614       -3.6512464861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39903 E=    -120.201194651572     steps=   71 RMS= 0.77039E-02 Markov E=    -120.712919470723     t=     2424.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39904 E=    -120.099484077505     steps=   86 RMS= 0.64726E-02 Markov E=    -120.712919470723     t=     2424.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39905 E=    -120.509398126143     steps=   85 RMS= 0.59067E-02 Markov E=    -120.712919470723     t=     2424.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39906 E=    -120.520822082130     steps=   73 RMS= 0.71860E-02 Markov E=    -120.712919470723     t=     2424.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39907 E=    -120.285640899449     steps=  120 RMS= 0.77077E-02 Markov E=    -120.712919470723     t=     2424.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39908 E=    -119.715637562093     steps=  126 RMS= 0.78610E-02 Markov E=    -120.712919470723     t=     2424.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39909 E=    -119.724953535124     steps=   95 RMS= 0.77500E-02 Markov E=    -120.712919470723     t=     2424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39910 E=    -120.712533071526     steps=   87 RMS= 0.75779E-02 Markov E=    -120.712919470723     t=     2424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39911 E=    -119.945733514915     steps=  155 RMS= 0.72707E-02 Markov E=    -120.712533071526     t=     2424.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39912 E=    -120.049692158476     steps=   75 RMS= 0.79769E-02 Markov E=    -120.712533071526     t=     2424.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39913 E=    -118.865979202679     steps=  125 RMS= 0.73424E-02 Markov E=    -120.712533071526     t=     2424.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39914 E=    -120.737517657660     steps=   65 RMS= 0.76887E-02 Markov E=    -120.712533071526     t=     2425.0
guidesymopt> initial guidesym value for identity orientation=    -20.36109568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40514347    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81015753     iterations=     8 aa     -2.35046        0.511972        -1.08854    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81015753     iterations=    12 aa     0.972268        0.301479       -0.916229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62898043     iterations=     8 aa      1.09343       -0.490754E-01     1.16130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62898043     iterations=    14 aa     -2.25384       -0.487800         1.01736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29998741     iterations=    14 aa    -0.812741        -1.92721         1.82632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42073899     iterations=    12 aa     -1.37222        -1.00540        -1.47806    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81015753     iterations=     9 aa      1.00514        -2.28667         1.23229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61140950     iterations=    12 aa      1.92667        -1.68508        -1.12146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28941080     iterations=     7 aa     -1.56609        -1.50765        0.869520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29998741     iterations=    12 aa    -0.348550E-01    -2.00893        -2.20257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62898043     iterations=    15 aa     0.135253        -1.11687        -1.38143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19865908     iterations=    10 aa    -0.276666       -0.874204         2.77380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40514347     iterations=    13 aa    -0.124469       -0.102089E-01    -2.57712    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.51469317     iterations=    12 aa     -2.75076        -1.46120        -1.48938    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.51469317     iterations=    11 aa     -2.00718        -2.01131        -1.44378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40514347     iterations=    10 aa     -2.00564        -2.52385        0.682807E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42073899     iterations=     8 aa     -1.05576        -1.21943        -1.13951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41091390     iterations=     7 aa      1.21888        -1.40229        -1.48081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25715091     iterations=    15 aa      2.77181       -0.738971         1.27981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32513352     iterations=    16 aa     0.704985         1.84843        0.404906    
guidesymopt> BEST orientation guidesym value     -21.51469317     for aa     -2.750760319        -1.461200661        -1.489375804     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7375177     RMS=    0.7688741803E-02
guidesymcheck> mean and sd:         0.3229147868        0.2915520668 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.2551056823        1.2551056823       -2.8550573801
guidesymcheck> mean and sd:         0.3430086030        0.3354519214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.3621439516        1.4265572966       -2.3846955135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39915 E=    -119.176273098152     steps=   82 RMS= 0.71064E-02 Markov E=    -120.737517657660     t=     2425.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39916 E=    -120.612385685048     steps=   63 RMS= 0.68666E-02 Markov E=    -120.737517657660     t=     2425.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39917 E=    -119.775702629946     steps=  114 RMS= 0.64467E-02 Markov E=    -120.737517657660     t=     2425.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39918 E=    -120.116346360066     steps=   97 RMS= 0.74695E-02 Markov E=    -120.737517657660     t=     2425.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39919 E=    -120.743548385510     steps=   65 RMS= 0.77681E-02 Markov E=    -120.737517657660     t=     2425.2
guidesymopt> initial guidesym value for identity orientation=    -20.32918058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41922571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37657765     iterations=     9 aa    -0.590812       -0.316419       -0.119512    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50656258     iterations=    15 aa      1.99767        0.414755        0.706564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27083763     iterations=    15 aa    -0.563463         1.47539        0.983533E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87313875     iterations=    10 aa    -0.465713E-01     1.06959         1.44422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38037467     iterations=    10 aa    -0.218342        0.120307E-01   -0.379651    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21027351     iterations=     9 aa      1.01415        0.462047        0.680790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50656258     iterations=    11 aa     0.874328         2.47142         1.73976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19399662     iterations=     7 aa     0.796310         1.49639       -0.285031    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87313875     iterations=    19 aa     0.661933        0.708630       -0.823140E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44700466     iterations=    12 aa     -1.15069        0.403439        -1.55158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45485826     iterations=     8 aa     -1.73305        0.846437         1.64266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43622573     iterations=    10 aa      1.09633         1.96722        0.206447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26714087     iterations=     6 aa     0.185130        0.945690        -2.92260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45485826     iterations=     8 aa    -0.982485        -1.27383        -1.03353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27396486     iterations=    13 aa     0.415028         1.64804        -1.14731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21027351     iterations=     7 aa     -1.76408        -1.17422        0.659729    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87313875     iterations=    23 aa     0.739276        0.630745       -0.216411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34294257     iterations=    19 aa      2.09581        -1.34674        -1.66967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39960230     iterations=     7 aa     0.889977        0.372649        -1.69338    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87313875     iterations=    28 aa      1.03906        0.131193        -1.27823    
guidesymopt> BEST orientation guidesym value     -20.87313875     for aa      1.039056856        0.1311930678        -1.278231325     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7435484     RMS=    0.7768064624E-02
guidesymcheck> mean and sd:         0.4342173244        0.3414816122 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4582437413        0.4162559487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2929067509        3.0015900963       -3.3592268638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39920 E=    -119.926612051601     steps=   79 RMS= 0.70804E-02 Markov E=    -120.743548385510     t=     2425.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39921 E=    -118.931762378855     steps=  129 RMS= 0.60795E-02 Markov E=    -120.743548385510     t=     2425.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39922 E=    -119.405617161532     steps=   64 RMS= 0.62012E-02 Markov E=    -120.743548385510     t=     2425.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39923 E=    -120.744789872797     steps=   60 RMS= 0.67426E-02 Markov E=    -120.743548385510     t=     2425.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39924 E=    -119.921290255261     steps=  103 RMS= 0.55820E-02 Markov E=    -120.744789872797     t=     2425.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39925 E=    -120.393790301225     steps=  134 RMS= 0.79055E-02 Markov E=    -120.744789872797     t=     2425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39926 E=    -120.357554757105     steps=   75 RMS= 0.60739E-02 Markov E=    -120.744789872797     t=     2425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39927 E=    -120.324866838440     steps=   96 RMS= 0.75438E-02 Markov E=    -120.744789872797     t=     2425.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39928 E=    -119.434946465558     steps=  141 RMS= 0.66118E-02 Markov E=    -120.744789872797     t=     2425.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39929 E=    -119.915677394972     steps=  139 RMS= 0.76731E-02 Markov E=    -120.744789872797     t=     2425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39930 E=    -119.973963715401     steps=   96 RMS= 0.55118E-02 Markov E=    -120.744789872797     t=     2425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39931 E=    -120.745099901044     steps=   76 RMS= 0.69569E-02 Markov E=    -120.744789872797     t=     2426.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39932 E=    -120.268723642194     steps=   83 RMS= 0.70570E-02 Markov E=    -120.745099901044     t=     2426.0
guidesymopt> initial guidesym value for identity orientation=    -20.29183214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09720596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66257298     iterations=    14 aa    -0.721639        -1.21943        -2.52427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47749267     iterations=    10 aa      1.69785        0.362756         2.52795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84550051     iterations=     7 aa     0.715189        0.226431       -0.876587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60019304     iterations=    13 aa    -0.706008        0.488532        -2.49757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60691731     iterations=     8 aa     -1.12439         1.33664         1.03416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66257298     iterations=    14 aa     -2.14613        -1.22765         1.27828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63950504     iterations=     8 aa     0.349041         2.42445        0.947514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52523528     iterations=     6 aa     -2.40926        0.433727        0.321722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53557094     iterations=    15 aa     -1.07580        -1.52430         1.27069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47008324     iterations=     8 aa      1.23584        -1.23994         1.76492    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52294879     iterations=     8 aa     0.214592         1.09559        -1.86341    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66257298     iterations=     6 aa    -0.889645         1.98892       -0.553268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45725300     iterations=     8 aa    -0.241598       -0.343392        0.466516    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.52294879     iterations=    15 aa      1.11929         1.01111        -2.94157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45725300     iterations=    16 aa    -0.300685E-01   -0.460379         1.54449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84550051     iterations=     9 aa     0.198072        -2.57096        0.754973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31324705     iterations=    10 aa     0.437823        0.469027        -1.17145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09720596     iterations=    13 aa     -2.09971         1.67449        -1.47094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53477631     iterations=     8 aa     0.472354       -0.692067       -0.361642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09720596     iterations=    11 aa     -2.06520       -0.725094       -0.552627    
guidesymopt> BEST orientation guidesym value     -21.52294879     for aa     0.2145923594         1.095586022        -1.863413987     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2687236     RMS=    0.7056963157E-02
guidesymcheck> mean and sd:         0.3342327021        0.2764122588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.1734900301        1.1734900301       -3.6077098847
guidesymcheck> mean and sd:         0.3257855011        0.2815066649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4646940854        1.9087200843       -2.8117174762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39933 E=    -119.498550252569     steps=  175 RMS= 0.56266E-02 Markov E=    -120.268723642194     t=     2426.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39934 E=    -119.785153750420     steps=   70 RMS= 0.60440E-02 Markov E=    -120.268723642194     t=     2426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39935 E=    -119.585103719414     steps=   89 RMS= 0.73340E-02 Markov E=    -120.268723642194     t=     2426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39936 E=    -120.011215228457     steps=   91 RMS= 0.57690E-02 Markov E=    -120.268723642194     t=     2426.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39937 E=    -120.267767888355     steps=   77 RMS= 0.73045E-02 Markov E=    -120.268723642194     t=     2426.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39938 E=    -120.084123668322     steps=   98 RMS= 0.73162E-02 Markov E=    -120.267767888355     t=     2426.4
guidesymopt> initial guidesym value for identity orientation=    -20.64978287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73794185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42579098     iterations=     8 aa      1.78785        -2.05133       -0.493112E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23864604     iterations=    11 aa     -1.34994         1.73342       -0.145375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23864604     iterations=    20 aa      1.03468       -0.371117E-01     1.36630    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23864604     iterations=    13 aa      1.20432         2.28316        -1.26769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75723222     iterations=    17 aa     0.140335        -1.94892        -1.06797    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.73794185     iterations=    10 aa    -0.899508        0.297807        0.692440    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.73794185     iterations=    11 aa      1.11212        -1.94849       -0.393475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91754478     iterations=     8 aa     0.248696       -0.895991         1.58112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62125219     iterations=    14 aa    -0.195048         2.18986        -1.36005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65990195     iterations=     8 aa     -1.13417        -2.00372         1.20555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96360189     iterations=    20 aa     0.637961        0.994392        0.750275E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.73794185     iterations=    13 aa    -0.752641        0.542199        0.128528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82757442     iterations=     8 aa     0.728320       -0.425363E-02    -1.36884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92678112     iterations=    14 aa     0.671373        0.647321       -0.956795E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64125569     iterations=     8 aa      1.23700         1.05140        -1.27023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39543761     iterations=     9 aa    -0.701458        0.241125       -0.465850    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.73794185     iterations=     8 aa    -0.960797E-01     1.01760        -1.44284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96360189     iterations=    10 aa     -2.21064         1.15814        -1.65879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82757442     iterations=     7 aa     -2.54609        0.850259       -0.800947    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.73794185     iterations=    14 aa      2.01933       -0.944642        0.282141    
guidesymopt> BEST orientation guidesym value     -21.73794185     for aa      1.112118933        -1.948488072       -0.3934749778     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0841237     RMS=    0.7316161867E-02
guidesymcheck> mean and sd:         0.3556859435        0.3777559504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0668046856        2.0668046856       -3.4682155349
guidesymcheck> mean and sd:         0.3595572638        0.3900801020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0265725278        2.7385540583       -3.4556861332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39939 E=    -118.220668699303     steps=   86 RMS= 0.63441E-02 Markov E=    -120.084123668322     t=     2426.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39940 E=    -119.737806566309     steps=   96 RMS= 0.79071E-02 Markov E=    -120.084123668322     t=     2426.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39941 E=    -119.632360518139     steps=   77 RMS= 0.76899E-02 Markov E=    -120.084123668322     t=     2426.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39942 E=    -119.871727168730     steps=   85 RMS= 0.69406E-02 Markov E=    -120.084123668322     t=     2426.6
guidesymopt> initial guidesym value for identity orientation=    -20.57812435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52306234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.26169143     iterations=    22 aa     0.731064       -0.621626        0.123790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79217056     iterations=     6 aa     -2.52641       -0.175691       -0.408766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61184292     iterations=     8 aa      1.11758       -0.890138       -0.826618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89764593     iterations=    10 aa    -0.731753         2.30932         1.15878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.26169143     iterations=    11 aa      2.20327         1.84504        -1.48645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73696821     iterations=    16 aa     0.746927         1.50942       -0.771808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.26169143     iterations=    11 aa     0.793030       -0.546673        0.310219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73696821     iterations=    16 aa     -1.39069         1.12854         1.26344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73696821     iterations=    12 aa      2.15337        0.339107        -2.04828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57868740     iterations=    11 aa      1.86539       -0.996836        -1.47667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59924529     iterations=     7 aa     0.632211         2.52711       -0.196717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53122938     iterations=    18 aa      2.27876         1.15830         2.03618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67401096     iterations=    10 aa    -0.911910        -1.45937       -0.746233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89764593     iterations=    13 aa     -2.62381         1.45923         1.57478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26169143     iterations=    11 aa      1.26088         2.26487        -1.30116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57868740     iterations=     8 aa     0.835789         1.67385        0.694583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59924529     iterations=     8 aa     0.256244       -0.506587        0.861730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57868740     iterations=    10 aa     -1.02374       -0.846550        0.132344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62489160     iterations=    11 aa     0.118117         1.20583       -0.994416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79410070     iterations=    10 aa    -0.929882        -1.44868         1.40610    
guidesymopt> BEST orientation guidesym value     -21.52306234     for aa    -0.7996781794        0.4493910115        0.3831701371     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8717272     RMS=    0.6940635687E-02
guidesymcheck> mean and sd:         0.3828985217        0.3758741160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.3313805697        2.3313805697       -3.3414757231
guidesymcheck> mean and sd:         0.3766443668        0.3545720226 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5456987729        1.9196475657       -3.4212158259
      12        2.1039861303        2.4486621473       -3.5308884931
guidesymcheck> suggest replacing atom       12 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39943 E=     -119.4932400842 steps=   62 RMS= 0.67514E-02                               t=     2426.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39944 E=     -118.4514540596 steps=   60 RMS= 0.75925E-02                               t=     2426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39945 E=    -119.202361196742     steps=  150 RMS= 0.50678E-02 Markov E=    -119.871727168730     t=     2426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39946 E=    -118.802667219552     steps=   87 RMS= 0.67041E-02 Markov E=    -119.871727168730     t=     2426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39947 E=    -119.808072876466     steps=  145 RMS= 0.58558E-02 Markov E=    -119.871727168730     t=     2426.9
guidesymopt> initial guidesym value for identity orientation=    -20.34102113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45196207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26288338     iterations=    12 aa    -0.885905        -2.02695         1.86715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25702295     iterations=    10 aa      1.38484        -1.55678        -1.09409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35260668     iterations=    11 aa     0.182312E-01   -0.149456       -0.560130    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47674304     iterations=    10 aa      1.34969        -1.10189         1.23581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09202975     iterations=     8 aa    -0.613428         1.11027        0.728004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65884225     iterations=    10 aa      1.28510        0.527727         1.88068    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70305114     iterations=    11 aa     0.445180       -0.890100       -0.832246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46994317     iterations=    13 aa      1.07115        -1.64970        -1.67610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11556350     iterations=     6 aa    -0.909047         1.35550       -0.518626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29867999     iterations=    16 aa    -0.196262         1.37521         1.82767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66026516     iterations=    15 aa     0.240982       -0.922439         1.79774    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71716905     iterations=     7 aa     -2.08787       -0.612304       -0.736051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66026516     iterations=    29 aa     0.621670       -0.898958         2.42978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70305114     iterations=    15 aa    -0.678246         2.15952       -0.680198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46994317     iterations=    22 aa      1.04627        -1.67952        -1.69982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28283610     iterations=     9 aa      1.81460        -1.94381       -0.529242E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66026516     iterations=    12 aa    -0.178913       -0.833638        0.929572    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71716905     iterations=    14 aa     -2.33436        0.472985        -1.23970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29953932     iterations=    10 aa     -2.09319        0.434041        -1.83854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46994317     iterations=     7 aa     -1.40871        0.734894        -1.02049    
guidesymopt> BEST orientation guidesym value     -20.71716905     for aa     -2.087866928       -0.6123044935       -0.7360507520     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8080729     RMS=    0.5855822034E-02
guidesymcheck> mean and sd:         0.4833679433        0.3258436889 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4827530480        0.3236439004 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39948 E=    -118.872119295755     steps=  162 RMS= 0.68160E-02 Markov E=    -119.808072876466     t=     2427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39949 E=    -119.120456967673     steps=  140 RMS= 0.74340E-02 Markov E=    -119.808072876466     t=     2427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39950 E=    -118.944647564401     steps=   72 RMS= 0.70759E-02 Markov E=    -119.808072876466     t=     2427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39951 E=    -118.638161395810     steps=   94 RMS= 0.58622E-02 Markov E=    -119.808072876466     t=     2427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39952 E=    -119.573825715552     steps=  134 RMS= 0.72598E-02 Markov E=    -119.808072876466     t=     2427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39953 E=    -119.049405824860     steps=  110 RMS= 0.64247E-02 Markov E=    -119.808072876466     t=     2427.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39954 E=    -120.246893128664     steps=   95 RMS= 0.76891E-02 Markov E=    -119.808072876466     t=     2427.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.03729441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73792582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22780978     iterations=     7 aa     0.202295        0.117577        -1.95855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08669654     iterations=     9 aa      2.43734       -0.194944       -0.101199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26426295     iterations=    13 aa    -0.853877        0.745461E-01   -0.914018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59121752     iterations=     7 aa     -2.19034        0.663960        0.497637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20149480     iterations=     6 aa      1.20984        -1.54832        -1.57078    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73792582     iterations=     7 aa      1.28209        -2.18366         1.30102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29323220     iterations=     8 aa      2.16075       -0.564209        -1.06792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12646342     iterations=    11 aa    -0.542919E-01   -0.300526         1.82054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12646342     iterations=     8 aa     0.662596E-01   -0.347297         2.54785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12646342     iterations=    10 aa     0.407242        -3.18075       -0.401115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18307515     iterations=    19 aa     0.868950        -2.73642       -0.213125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26426295     iterations=    11 aa    -0.852811        0.601249E-01   -0.882718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65300729     iterations=    22 aa    -0.750619        0.575868        0.113401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06032384     iterations=     9 aa     -2.30291       -0.865559       -0.141385E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73792582     iterations=    14 aa     -2.34831        0.226901        -1.03017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65300729     iterations=    18 aa    -0.422484        -2.40638        -1.07049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05702217     iterations=    10 aa     -1.73724       -0.902426         1.46009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59121752     iterations=    10 aa    -0.360748        -1.05444        -2.09278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38157882     iterations=     7 aa     -1.34447        -1.15753        -1.36951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06032384     iterations=     9 aa     0.692450       -0.276934        -1.42090    
guidesymopt> BEST orientation guidesym value     -20.73792582     for aa     -2.331048102        0.9451616771        -1.280745500     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2468931     RMS=    0.7689078619E-02
guidesymcheck> mean and sd:         0.4989976295        0.3826907219 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.6751626693        1.6751626693       -2.9192861050
      56        1.8422540278        1.8422540278       -3.6148545583
guidesymcheck> suggest replacing atom       56 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39955 E=     -118.8256589747 steps=  119 RMS= 0.70931E-02                               t=     2427.6
guidesymcheck> suggest replacing atom       42 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39956 E=     -119.9206621563 steps=   55 RMS= 0.64124E-02                               t=     2427.6
guidesymcheck> mean and sd:         0.5125614238        0.4301808565 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.1351452223        2.3854965373       -3.9946610920
      46        2.2876995635        3.1111119359       -3.8137661347
guidesymcheck> suggest replacing atom       46 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39957 E=     -118.9534954730 steps=   66 RMS= 0.66203E-02                               t=     2427.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39958 E=     -119.7864904425 steps=  126 RMS= 0.76549E-02                               t=     2427.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39959 E=    -118.805332904604     steps=   97 RMS= 0.63159E-02 Markov E=    -120.246893128664     t=     2427.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39960 E=    -119.471865027845     steps=   80 RMS= 0.78147E-02 Markov E=    -120.246893128664     t=     2427.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39961 E=    -119.877995850876     steps=   79 RMS= 0.78463E-02 Markov E=    -120.246893128664     t=     2427.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39962 E=    -120.321349856450     steps=  102 RMS= 0.67624E-02 Markov E=    -120.246893128664     t=     2427.9
guidesymopt> initial guidesym value for identity orientation=    -19.92867216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62931152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08194629     iterations=    11 aa    -0.203110         2.38218        -1.21645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08194629     iterations=    11 aa     0.650342       -0.871914       -0.975762    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09025495     iterations=    14 aa     -1.14635        -2.26734       -0.692228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16887237     iterations=     8 aa     -1.44980       -0.191864        0.890887E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95639543     iterations=    10 aa    -0.338475       -0.290684        -1.96871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42698685     iterations=    10 aa      1.03547        0.189154         1.74891    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62931152     iterations=     7 aa    -0.987538       -0.930645         2.63057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10110992     iterations=     9 aa    -0.274041         1.11502        0.253395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54197186     iterations=     8 aa     -1.36171         1.47837       -0.676951E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03360165     iterations=    11 aa     -2.02037        -1.30267        0.215787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15257456     iterations=     7 aa    -0.165161        0.170648         1.96238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32484129     iterations=    14 aa     -1.95149       -0.552058       -0.439843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98884560     iterations=    11 aa     -1.62805         1.62696         1.39736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20206196     iterations=     8 aa     -1.85606        0.644706         1.82157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15257456     iterations=     8 aa     0.161158        0.142277        -1.25870    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62931152     iterations=    11 aa    -0.900183        -1.18481         2.89389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42698685     iterations=    20 aa      1.99146         2.01196        -1.38532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29992682     iterations=     8 aa     -1.52535        0.656416       -0.226532    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65078736     iterations=    10 aa     -2.11598       -0.720292       -0.606871    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62931152     iterations=    21 aa     0.166311        -2.32970       -0.848514    
guidesymopt> BEST orientation guidesym value     -20.65078736     for aa     -2.115978506       -0.7202921499       -0.6068707412     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3213499     RMS=    0.6762429947E-02
guidesymcheck> mean and sd:         0.4977481564        0.3775439657 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.6871615188        1.6871615188       -3.5493983840
guidesymcheck> mean and sd:         0.4906987891        0.4077733917 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        2.1714348300        2.5703032693       -3.7430201236
      50        2.2278839637        2.4269669723       -3.9001751574
guidesymcheck> suggest replacing atom       50 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39963 E=     -120.0492251816 steps=   90 RMS= 0.54537E-02                               t=     2428.0
guidesymcheck> suggest replacing atom       46 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39964 E=     -119.2784824492 steps=   50 RMS= 0.76518E-02                               t=     2428.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39965 E=    -119.090804572355     steps=   67 RMS= 0.67627E-02 Markov E=    -120.321349856450     t=     2428.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39966 E=    -119.966741331681     steps=   51 RMS= 0.78545E-02 Markov E=    -120.321349856450     t=     2428.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39967 E=    -119.184201070331     steps=  125 RMS= 0.66553E-02 Markov E=    -120.321349856450     t=     2428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39968 E=    -119.960433043445     steps=   88 RMS= 0.76561E-02 Markov E=    -120.321349856450     t=     2428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39969 E=    -120.321621652151     steps=   65 RMS= 0.79862E-02 Markov E=    -120.321349856450     t=     2428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39970 E=    -120.321893814967     steps=   62 RMS= 0.78523E-02 Markov E=    -120.321621652151     t=     2428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39971 E=    -118.989248380720     steps=   73 RMS= 0.78814E-02 Markov E=    -120.321893814967     t=     2428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39972 E=    -119.953625076334     steps=   70 RMS= 0.66819E-02 Markov E=    -120.321893814967     t=     2428.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39973 E=    -119.701766714176     steps=  190 RMS= 0.50787E-02 Markov E=    -120.321893814967     t=     2428.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39974 E=    -119.738380687650     steps=  100 RMS= 0.79334E-02 Markov E=    -120.321893814967     t=     2428.6
guidesymopt> initial guidesym value for identity orientation=    -20.25584098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81396867    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81396867     iterations=    11 aa    -0.753302         1.08180         2.48111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41443676     iterations=     8 aa      2.93520        0.894366       -0.116248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23232933     iterations=    12 aa      1.51005        0.168538        0.210323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40482310     iterations=    18 aa    -0.771809        -2.49405        -1.16947    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81396867     iterations=    16 aa    -0.947286         1.04186         2.69306    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86513885     iterations=    29 aa      1.25202         2.27580        -1.29156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29238052     iterations=     8 aa      2.11823       -0.313646         2.08808    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91097794     iterations=    12 aa    -0.139181        -1.10795        -1.43266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40482310     iterations=     8 aa      2.13428       -0.784284        0.298778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41443676     iterations=    23 aa     0.147922       -0.708867E-01     3.15837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53911014     iterations=     9 aa     -1.15006        0.981303E-01    -1.40931    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91097794     iterations=     8 aa     -1.21250         1.75174       -0.712412E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19594591     iterations=    13 aa      1.72779        -1.35634         1.62653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98738830     iterations=     9 aa     0.344276       -0.497673        -1.67716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19601566     iterations=    12 aa     -1.57225        0.882869       -0.532728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81396867     iterations=    14 aa     0.710612        0.649391       -0.102039    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10965661     iterations=    11 aa    -0.558797         1.44379        -1.57034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16733853     iterations=    10 aa     0.312420       -0.653519        0.401849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81396867     iterations=     8 aa      1.02554        0.127169        -1.23308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38259057     iterations=    15 aa     -1.00069       -0.295382E-01     1.60525    
guidesymopt> BEST orientation guidesym value     -20.91097794     for aa    -0.1391810630        -1.107951418        -1.432664504     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7383807     RMS=    0.7933403691E-02
guidesymcheck> mean and sd:         0.4783639579        0.3766455719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9619429400        1.9619429400       -3.5235804619
guidesymcheck> mean and sd:         0.4311135017        0.2999695555 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5279404862        1.8139937617       -2.9611871295
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39975 E=    -119.804274885870     steps=   94 RMS= 0.71072E-02 Markov E=    -119.738380687650     t=     2428.6
guidesymopt> initial guidesym value for identity orientation=    -19.85173691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83831555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89874237     iterations=    17 aa      1.14499         1.37130       -0.533392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33184182     iterations=    10 aa      2.59271         1.73508        0.434277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37432239     iterations=     9 aa    -0.216554        -1.57684       -0.730819E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33184182     iterations=    11 aa      2.16182        -1.89420        0.114959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90851969     iterations=     9 aa     0.288346       -0.168775        0.535489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71422836     iterations=    15 aa     -1.79970        -1.36890       -0.244037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37432239     iterations=    11 aa     -1.30024        -1.13166        -1.16968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49034833     iterations=    11 aa      1.39434        -1.73989       -0.896750E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71422836     iterations=     8 aa     -2.24965       -0.617889       -0.638883    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83831555     iterations=    19 aa     -2.27203        0.322701        0.853754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45555458     iterations=     8 aa      1.18118       -0.263272        0.912295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49034833     iterations=     8 aa      1.47192        -1.67316       -0.394489E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49034833     iterations=    13 aa    -0.739732        0.543719        0.333425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93864776     iterations=     8 aa      2.76097       -0.673774       -0.220048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26629284     iterations=     8 aa    -0.748838        -1.55746       -0.308097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63261704     iterations=    26 aa      1.70192        -2.13128        -1.58214    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91589953     iterations=    10 aa     -2.24219        -1.30110         1.19379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15444193     iterations=    11 aa     0.922855       -0.430956       -0.267090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45555458     iterations=    12 aa     -1.82038        0.832354        0.398628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71422836     iterations=    14 aa      1.04904       -0.169755        -1.91514    
guidesymopt> BEST orientation guidesym value     -20.91589953     for aa     -2.242194742        -1.301095682         1.193785964     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8042749     RMS=    0.7107234212E-02
guidesymcheck> mean and sd:         0.4491596260        0.3426460551 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4299104264        0.3159537999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5389929779        2.3497233006       -3.2451727372
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39976 E=    -119.255479922995     steps=   88 RMS= 0.70716E-02 Markov E=    -119.804274885870     t=     2428.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39977 E=    -118.783343468069     steps=   75 RMS= 0.77144E-02 Markov E=    -119.804274885870     t=     2428.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39978 E=    -119.194783573451     steps=  148 RMS= 0.56142E-02 Markov E=    -119.804274885870     t=     2428.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39979 E=    -118.674512431235     steps=  117 RMS= 0.71419E-02 Markov E=    -119.804274885870     t=     2428.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39980 E=    -118.272982294612     steps=   67 RMS= 0.64688E-02 Markov E=    -119.804274885870     t=     2429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39981 E=    -119.784906683720     steps=  116 RMS= 0.69788E-02 Markov E=    -119.804274885870     t=     2429.0
guidesymopt> initial guidesym value for identity orientation=    -19.97438723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02721481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03348144     iterations=    23 aa     -2.01090         2.09599        -1.40201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68868049     iterations=     7 aa    -0.620143        0.673349       -0.367375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85163989     iterations=     9 aa     -1.63447         1.67764        0.114461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25678126     iterations=     6 aa      1.47463         2.56754        0.725196E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65837908     iterations=    15 aa    -0.645217       -0.511525       -0.494653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10060465     iterations=     8 aa    -0.542764        -1.18779       -0.225999E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02721481     iterations=    16 aa     -1.12969        0.830827        -2.31477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24573656     iterations=    12 aa    -0.834739       -0.462001         1.27947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29201178     iterations=     6 aa    -0.748798        -1.15885         1.42415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99530250     iterations=    12 aa     0.755970       -0.656303        0.380652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12463004     iterations=     7 aa      2.02158         1.01195        -2.02501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68868049     iterations=    23 aa    -0.185498        0.978986        -1.39545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98924075     iterations=    20 aa     -2.35447       -0.289735        0.884894    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03348144     iterations=    11 aa     0.177182        0.925913        0.967673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29201178     iterations=    12 aa     -1.24815        0.173830       -0.525910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17054413     iterations=    10 aa     -1.21736        -1.07289       -0.496023    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03348144     iterations=     9 aa     -2.28605         1.48631        -1.31045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09541451     iterations=    10 aa    -0.211669        0.565022        -2.40554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02721481     iterations=    12 aa     -1.17982        0.425936        -1.83360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28685662     iterations=     9 aa     0.420093         1.89014         1.95519    
guidesymopt> BEST orientation guidesym value     -21.03348144     for aa     -2.010899693         2.095989734        -1.402005381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7849067     RMS=    0.6978813024E-02
guidesymcheck> mean and sd:         0.4348630612        0.2910645886 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4661238944        0.3929534103 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.7763826397        2.3923166258       -3.7264144773
      46        1.9228222484        3.0067363027       -3.4059089852
guidesymcheck> suggest replacing atom       46 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39982 E=     -119.3904319031 steps=   66 RMS= 0.70712E-02                               t=     2429.1
guidesymcheck> suggest replacing atom       29 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      39983 E=     -119.3774488546 steps=  147 RMS= 0.79521E-02                               t=     2429.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39984 E=    -119.501583443503     steps=  114 RMS= 0.70698E-02 Markov E=    -119.784906683720     t=     2429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39985 E=    -119.687512606152     steps=   85 RMS= 0.69518E-02 Markov E=    -119.784906683720     t=     2429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39986 E=    -119.382311956916     steps=  121 RMS= 0.61042E-02 Markov E=    -119.784906683720     t=     2429.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39987 E=    -119.130438204775     steps=  166 RMS= 0.76988E-02 Markov E=    -119.784906683720     t=     2429.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39988 E=    -118.918203715817     steps=  139 RMS= 0.65273E-02 Markov E=    -119.784906683720     t=     2429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39989 E=    -119.250067945651     steps=  101 RMS= 0.68487E-02 Markov E=    -119.784906683720     t=     2429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39990 E=    -119.774568268190     steps=  113 RMS= 0.67065E-02 Markov E=    -119.784906683720     t=     2429.7
guidesymopt> initial guidesym value for identity orientation=    -19.85788138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98587185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36314622     iterations=     9 aa     0.576570        0.760083        0.498413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37994702     iterations=    11 aa     0.448609        0.831164        -2.06746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63139666     iterations=    16 aa     0.701384       -0.789347        0.155403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64306381     iterations=     9 aa     -2.38073       -0.141550E-01    0.805805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12615403     iterations=    11 aa    -0.106109       -0.617462         2.83967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63139666     iterations=    16 aa      1.13741       -0.195791         1.36480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39894950     iterations=     8 aa     0.534332        -1.54307        0.623674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63139666     iterations=     8 aa     -2.35020       -0.517203         1.27737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17708788     iterations=    12 aa      1.02529        0.168892       -0.332416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14130581     iterations=     9 aa    -0.175045       -0.393341        -2.58115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12615403     iterations=    11 aa    -0.394850        0.204095       -0.839379    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98587185     iterations=    13 aa     -1.41546         2.16286         1.31340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64306381     iterations=    14 aa     0.777305       -0.465009        0.435493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64306381     iterations=    18 aa     -1.76444         1.38980        0.114202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37994702     iterations=    16 aa      2.40406       -0.605473        0.665122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06776128     iterations=    11 aa    -0.743867        -2.62254         1.07514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52449698     iterations=    10 aa     -2.15328        -1.01205       -0.435300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11977700     iterations=    10 aa     0.768360       -0.246980         2.31851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02011692     iterations=    10 aa    -0.594977        0.296609         2.40451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39894950     iterations=    12 aa     0.988064         1.28320       -0.920457    
guidesymopt> BEST orientation guidesym value     -20.98587185     for aa      1.741877533         1.313468952       -0.2233633128     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7745683     RMS=    0.6706496448E-02
guidesymcheck> mean and sd:         0.4335367663        0.3204067831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3950789583        1.3950789583       -3.1861961220
guidesymcheck> mean and sd:         0.4307458738        0.3168396039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5113152821        1.5387257637       -3.4466394661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39991 E=    -119.773003202408     steps=   75 RMS= 0.77357E-02 Markov E=    -119.774568268190     t=     2429.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39992 E=    -119.677690796534     steps=  103 RMS= 0.56932E-02 Markov E=    -119.773003202408     t=     2429.8
guidesymopt> initial guidesym value for identity orientation=    -20.14514598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76347246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74116291     iterations=    18 aa    -0.555192        -1.01752        -2.33372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08582967     iterations=     7 aa     0.761761        -1.28952        0.230912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15262617     iterations=    11 aa      2.48569         1.29159       -0.216250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08582967     iterations=    15 aa     0.728850         1.64462        -1.20301    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94396563     iterations=    16 aa     -1.02945         1.02515        -2.76588    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94396563     iterations=    11 aa     -1.06640        0.746351E-02    -1.43464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72757622     iterations=    18 aa    -0.199002        0.822112       -0.530463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28640532     iterations=    11 aa    -0.683291        -2.05667        0.931476E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76347246     iterations=    11 aa     -1.23991         1.86143       -0.491361E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72757622     iterations=    21 aa      1.93375        -1.33520        0.450727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15262617     iterations=     9 aa     0.217445       -0.405670         2.27471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42364944     iterations=     9 aa     0.112748         3.12070       -0.319283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56285838     iterations=    19 aa      1.39134        -2.35890         1.31397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42364944     iterations=     8 aa     0.190802        0.941854E-01     1.01096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15570621     iterations=    13 aa     -2.37528         1.20194        0.891616    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94396563     iterations=    24 aa    -0.676766       -0.691159        0.335917E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21845687     iterations=     9 aa    -0.690927        -2.09040        -1.33736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43286476     iterations=    11 aa     0.310028       -0.190302E-01     1.34676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76347246     iterations=    14 aa     -2.41338        0.119051        0.912393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72757622     iterations=    18 aa     -1.08844       -0.948095         3.19018    
guidesymopt> BEST orientation guidesym value     -20.94396563     for aa     -1.029445343         1.025152325        -2.765878099     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6776908     RMS=    0.5693206101E-02
guidesymcheck> mean and sd:         0.4728442101        0.3610695015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5025027659        0.4041352117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39993 E=    -119.867935248444     steps=  126 RMS= 0.74262E-02 Markov E=    -119.677690796534     t=     2429.9
guidesymopt> initial guidesym value for identity orientation=    -20.02317197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60958791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06480730     iterations=    17 aa     -1.86560        -1.05059         1.69785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27354754     iterations=    18 aa     -1.59545        0.505876       -0.309331    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36475399     iterations=    14 aa     -2.49839         1.41752        0.593783E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64102507     iterations=     8 aa     0.408428        -1.63833        0.647360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22506813     iterations=    12 aa      2.79370        0.757056        0.334202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27354754     iterations=     8 aa     -1.64656        0.246787       -0.699184E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64891796     iterations=    20 aa      1.71051         1.94945        -1.35166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05781193     iterations=     9 aa     -1.30135        0.357731E-01     1.31146    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64891796     iterations=     9 aa     0.504836       -0.844867       -0.147828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47002020     iterations=     8 aa    -0.652555        0.907590         1.72073    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84609208     iterations=    13 aa     -1.07822        0.185084        -1.66164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64420409     iterations=    20 aa     0.373806        0.899468        -1.78880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29163413     iterations=     8 aa      1.03571         1.67930         1.16607    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84609208     iterations=    12 aa      2.19652        0.471397       -0.588600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64420409     iterations=    17 aa     0.547581        0.875251        -2.08902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23392719     iterations=    22 aa     -3.13205       -0.535447        0.344245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50036358     iterations=     9 aa     -1.23600        -1.92678        0.598195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27354754     iterations=    16 aa      1.35126       -0.657732       -0.566571    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84609208     iterations=    12 aa     0.858199         2.05386        0.487726    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84609208     iterations=     9 aa    -0.915126         2.35460         1.22446    
guidesymopt> BEST orientation guidesym value     -20.84609208     for aa     0.8581990951         2.053860034        0.4877262024     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8679352     RMS=    0.7426162566E-02
guidesymcheck> mean and sd:         0.4855308311        0.3820956649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8029583378        1.8029583378       -3.4990116987
guidesymcheck> mean and sd:         0.4688341074        0.3468649064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39994 E=    -119.744125752913     steps=  153 RMS= 0.55367E-02 Markov E=    -119.867935248444     t=     2430.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39995 E=    -119.860719779221     steps=   92 RMS= 0.73810E-02 Markov E=    -119.867935248444     t=     2430.1
guidesymopt> initial guidesym value for identity orientation=    -20.05795874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96067752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85790755     iterations=     9 aa      2.14676         1.44757         1.21221    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23060682     iterations=    13 aa    -0.705629        0.465417        -1.11773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96067752     iterations=    11 aa      2.11215        0.484897       -0.399949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85790755     iterations=     9 aa     -2.33531        -1.90770        -1.44921    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96067752     iterations=    19 aa     0.944071        -1.25897         2.86762    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48348472     iterations=    11 aa     -2.20535         1.85598       -0.276806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38850829     iterations=     7 aa    -0.345097        0.365983         1.36344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64037652     iterations=     7 aa     -2.42343       -0.511882         1.22728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29291677     iterations=     9 aa    -0.901939E-01    -1.86374        0.543547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12052697     iterations=     7 aa    -0.674613        -1.37591         1.84403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32360337     iterations=    14 aa     0.652354         3.21629        0.400265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48348472     iterations=     9 aa     -2.81728        0.274126       -0.247621E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54462197     iterations=    10 aa     -1.50738        -2.45307       -0.959599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29874486     iterations=    15 aa      1.30766        0.715825        0.628421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38850829     iterations=    12 aa     -2.10858        -1.85712       -0.524034    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20158496     iterations=     7 aa     0.283235         1.77594       -0.796442    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96067752     iterations=    11 aa      1.72921         1.26236        0.713688E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14179045     iterations=    11 aa     0.247967        -1.51162        -1.48862    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96067752     iterations=    21 aa      1.42236         1.62314        0.328197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32360337     iterations=     6 aa    -0.332956       -0.266059E-01     1.74131    
guidesymopt> BEST orientation guidesym value     -20.96067752     for aa      1.729205794         1.262362145        0.7136881334E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8607198     RMS=    0.7380993988E-02
guidesymcheck> mean and sd:         0.4545147386        0.3750653764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7629627218        1.7629627218       -3.3228899490
guidesymcheck> mean and sd:         0.4649240418        0.3942649628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9284607238        3.2824143338       -3.5100762714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39996 E=    -119.104272724846     steps=   97 RMS= 0.61994E-02 Markov E=    -119.860719779221     t=     2430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39997 E=    -119.795480142673     steps=  102 RMS= 0.76366E-02 Markov E=    -119.860719779221     t=     2430.3
guidesymopt> initial guidesym value for identity orientation=    -20.12458316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24833237    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81792437     iterations=    13 aa      1.89233        -1.25910        0.855945E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24424964     iterations=     6 aa     -2.58178         1.28392       -0.407532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24424964     iterations=     6 aa     0.461864E-01    0.434272         2.06232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83800070     iterations=    16 aa     0.875018        0.252061       -0.975163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24833237     iterations=     9 aa      1.05739        0.706892         2.44130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56554390     iterations=    12 aa      1.96224       -0.144761        -2.16385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56554390     iterations=    13 aa     0.126150E-01    -1.68783        0.342097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32159938     iterations=    15 aa     0.343001        0.436444E-01    0.439676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48938058     iterations=     9 aa     -1.01228        -2.84220       -0.313709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32159938     iterations=    11 aa     0.286009        0.258247         1.64186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83800070     iterations=    11 aa     0.903929E-01    -2.41349        0.811366    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24833237     iterations=    15 aa    -0.591914        -1.09397        -2.35883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35502905     iterations=    16 aa     -1.61262        0.937840        0.598645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83800070     iterations=     8 aa     -1.52620        -1.68022        0.323826E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53397242     iterations=     9 aa     -2.63923       -0.930368        0.776873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43756042     iterations=    17 aa     0.178481         2.32747       -0.121767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43756042     iterations=     9 aa      1.79820         1.72231       -0.804110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41177930     iterations=    15 aa     -1.45422       -0.494145         1.93567    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24833237     iterations=    14 aa      1.07546        0.545380         2.23634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32159938     iterations=    11 aa     0.319172E-01   -0.487050        -2.78204    
guidesymopt> BEST orientation guidesym value     -21.24833237     for aa      1.057393132        0.7068917765         2.441300740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7954801     RMS=    0.7636611654E-02
guidesymcheck> mean and sd:         0.4004909955        0.3015083680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4989331051        1.4989331051       -3.2200223410
guidesymcheck> mean and sd:         0.4054937938        0.2930071822 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39998 E=    -118.852496070806     steps=   88 RMS= 0.76856E-02 Markov E=    -119.795480142673     t=     2430.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      39999 E=    -118.856099562345     steps=  122 RMS= 0.70584E-02 Markov E=    -119.795480142673     t=     2430.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40000 E=    -118.806419514934     steps=  106 RMS= 0.79835E-02 Markov E=    -119.795480142673     t=     2430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40001 E=    -119.371604959196     steps=   90 RMS= 0.74270E-02 Markov E=    -119.795480142673     t=     2430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40002 E=    -119.683040638618     steps=  105 RMS= 0.77382E-02 Markov E=    -119.795480142673     t=     2430.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40003 E=    -119.241555298086     steps=  200 RMS= 0.79422E-02 Markov E=    -119.795480142673     t=     2430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40004 E=    -119.679922267343     steps=  106 RMS= 0.56426E-02 Markov E=    -119.795480142673     t=     2430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40005 E=    -119.119744744659     steps=  117 RMS= 0.75503E-02 Markov E=    -119.795480142673     t=     2430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40006 E=    -118.425638607053     steps=  128 RMS= 0.73575E-02 Markov E=    -119.795480142673     t=     2430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40007 E=    -118.741778403416     steps=  129 RMS= 0.73622E-02 Markov E=    -119.795480142673     t=     2431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40008 E=    -118.302822428972     steps=   80 RMS= 0.61351E-02 Markov E=    -119.795480142673     t=     2431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40009 E=    -119.786183702896     steps=   52 RMS= 0.74747E-02 Markov E=    -119.795480142673     t=     2431.1
guidesymopt> initial guidesym value for identity orientation=    -20.14173002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28691214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34696610     iterations=     7 aa    -0.413614        0.507905         2.53399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46051250     iterations=    11 aa      1.79064        0.254875       -0.439693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57334202     iterations=     9 aa     -1.17615         1.63001        -1.58009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72078486     iterations=    21 aa    -0.635752E-01    0.747539        -1.52734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45801131     iterations=    11 aa      2.23823         2.19085        0.361709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49890087     iterations=     8 aa      1.55776        0.700389        0.259506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15800129     iterations=    14 aa     -1.02959        0.788513        -2.34341    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28691214     iterations=    10 aa     -1.94131         1.06788        0.292061    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28691214     iterations=    19 aa     -1.75315         1.33429        0.127963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72078486     iterations=    12 aa    -0.517741        0.434233       -0.171608E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46051250     iterations=    11 aa      1.31455         1.24262        0.441936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46051250     iterations=     6 aa    -0.915003         2.21299         1.92236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86302515     iterations=    10 aa    -0.925260        0.726557E-01     1.10507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59852627     iterations=     9 aa    -0.961041        -1.41589       -0.563760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45801131     iterations=    11 aa    -0.793872E-01    0.222164       -0.761680    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28691214     iterations=     8 aa     0.964603       -0.210777         1.01396    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28691214     iterations=    30 aa      1.04338        0.797030         2.55002    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28691214     iterations=    19 aa     0.958188       -0.226209        0.983349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21037276     iterations=     7 aa     -1.73378       -0.416067        -2.51132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45801131     iterations=    23 aa      2.69720        -1.14488        0.145415    
guidesymopt> BEST orientation guidesym value     -21.28691214     for aa     -2.347230866       -0.9435773219E-01    0.8617249076     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7861837     RMS=    0.7474683427E-02
guidesymcheck> mean and sd:         0.4040227243        0.2963943311 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4005831424        0.3067190291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4497369299        2.3560575126       -3.2357614804
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40010 E=    -119.159955804506     steps=  163 RMS= 0.72049E-02 Markov E=    -119.786183702896     t=     2431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40011 E=    -119.786904688936     steps=   56 RMS= 0.70881E-02 Markov E=    -119.786183702896     t=     2431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40012 E=    -119.787172047653     steps=   50 RMS= 0.72431E-02 Markov E=    -119.786904688936     t=     2431.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40013 E=    -119.456890082208     steps=   73 RMS= 0.69196E-02 Markov E=    -119.787172047653     t=     2431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40014 E=    -118.934504298358     steps=  152 RMS= 0.75217E-02 Markov E=    -119.787172047653     t=     2431.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40015 E=    -119.786503600983     steps=   50 RMS= 0.72602E-02 Markov E=    -119.787172047653     t=     2431.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40016 E=    -119.801035968362     steps=  141 RMS= 0.56010E-02 Markov E=    -119.786503600983     t=     2431.5
guidesymopt> initial guidesym value for identity orientation=    -19.98567322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01372869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86389499     iterations=    12 aa     0.837851       -0.433971        0.349984    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85149624     iterations=    20 aa     -1.78749       -0.838471         1.78909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19599585     iterations=    15 aa     -1.07527         1.37315        -2.18836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97094517     iterations=     7 aa     -1.49777        -1.15189        -2.36564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91415171     iterations=     9 aa     -2.06330        -1.19730        -1.05291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50713691     iterations=     7 aa    -0.735191       -0.144968         1.55277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50713691     iterations=    11 aa      2.06073        -1.36039        0.274865E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17474185     iterations=    10 aa      1.08685        -1.74325        -1.46184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25549059     iterations=    11 aa     0.574673        -1.24196        -1.57244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98035449     iterations=    16 aa     -2.76958        -1.03696       -0.976167    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01372869     iterations=    15 aa     0.469826        -1.14258         2.14274    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01372869     iterations=    11 aa      1.58376         1.46719       -0.277408E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47317336     iterations=    15 aa      1.03151       -0.563618        -2.31177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42278373     iterations=    13 aa    -0.651025        0.628173        0.320919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12883877     iterations=    10 aa     0.806592       -0.464537       -0.919663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42278373     iterations=    11 aa     -1.10925       -0.752997         2.77216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28508791     iterations=    16 aa     0.128682        -1.55111       -0.182637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86389499     iterations=    14 aa    -0.462852        -1.14192        -2.33482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45555174     iterations=    19 aa     -1.80567        -1.37885       -0.235638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27462856     iterations=     9 aa     0.731790         1.51224         1.63984    
guidesymopt> BEST orientation guidesym value     -21.01372869     for aa     0.4698257204        -1.142578234         2.142743604     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8010360     RMS=    0.5601011215E-02
guidesymcheck> mean and sd:         0.4271553460        0.3240705127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4044100106        1.4044100106       -3.1719503871
guidesymcheck> mean and sd:         0.4436279870        0.3604699513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8049270483        1.9335150065       -3.0731879550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40017 E=    -118.984248255397     steps=   87 RMS= 0.53593E-02 Markov E=    -119.801035968362     t=     2431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40018 E=    -118.767635885445     steps=  118 RMS= 0.69403E-02 Markov E=    -119.801035968362     t=     2431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40019 E=    -119.645515297229     steps=  131 RMS= 0.70350E-02 Markov E=    -119.801035968362     t=     2431.7
guidesymopt> initial guidesym value for identity orientation=    -19.90603484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13936145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72592614     iterations=    11 aa      1.68553        -2.25479         1.26334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72592614     iterations=    12 aa     0.950814       -0.228668        -1.76359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72592614     iterations=    18 aa     -1.18347        -1.99459        0.333231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36010973     iterations=    13 aa     -1.70641        0.927272       -0.666914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31493000     iterations=     9 aa      1.36179        -1.72612        -1.50813    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13936145     iterations=    19 aa     -1.72232         2.09492         1.45538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30430714     iterations=    13 aa     -1.54880         2.06302       -0.503502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83112573     iterations=    15 aa     0.630130         2.38148        -1.13350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40313404     iterations=    21 aa     0.670114        -1.74771        0.569167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36010973     iterations=    13 aa      1.25392        0.883422E-01    0.130472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31657763     iterations=    15 aa     0.547076        -1.82065        0.697741    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13936145     iterations=    16 aa     -2.44362         1.67160         1.55560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30430714     iterations=    10 aa     0.392892        0.816106         2.70457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83112573     iterations=    14 aa     0.967736       -0.236104        0.921135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14693488     iterations=     9 aa     0.219910        -1.12549        -2.13253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36010973     iterations=    11 aa      1.25134       -0.125964       -0.164716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40313404     iterations=    14 aa      1.77779        -1.12367         1.39767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36240500     iterations=     6 aa      1.53775       -0.775148       -0.791284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72592614     iterations=    23 aa     -2.38113        0.948587        -1.02183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72592614     iterations=     8 aa     0.261940        0.849674         1.05264    
guidesymopt> BEST orientation guidesym value     -21.13936145     for aa     -2.443620148         1.671596306         1.555603631     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6455153     RMS=    0.7035038508E-02
guidesymcheck> mean and sd:         0.4743206070        0.3633680842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7593194061        1.7593194061       -3.5185909117
guidesymcheck> mean and sd:         0.4522928519        0.3472259998 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.5568091304        2.7612382187       -3.7663675466
      20        1.7477619278        1.7864527977       -3.3267747214
guidesymcheck> suggest replacing atom       20 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40020 E=     -120.4664787673 steps=   91 RMS= 0.62829E-02                               t=     2431.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40021 E=     -118.8088434756 steps=  108 RMS= 0.48409E-02                               t=     2431.9
guidesymcheck> new minimum improves the energy from     -119.6455153     to     -120.4664788    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40022 E=    -119.717861453444     steps=  145 RMS= 0.65882E-02 Markov E=    -120.466478767327     t=     2432.0
guidesymopt> initial guidesym value for identity orientation=    -19.85382209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64425283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91062704     iterations=    16 aa      2.26871         1.12024        -2.02277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56176917     iterations=    24 aa    -0.738826       -0.934761        -2.32030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88464544     iterations=    10 aa     -2.20860       -0.558410         2.17130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06436684     iterations=    10 aa    -0.579132         2.23530        -1.57998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88464544     iterations=     8 aa     -1.39251         1.02269         1.05288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82927479     iterations=    14 aa    -0.869742         1.19947        0.560851    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64425283     iterations=    16 aa     -2.40243       -0.195638       -0.425898    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83843682     iterations=    12 aa    -0.553495       -0.799626        0.242968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87220314     iterations=    10 aa     -1.18206         1.27262         2.35947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12259976     iterations=    10 aa      2.06015        -1.05355         1.69277    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83843682     iterations=    18 aa      1.14822         1.85222        0.208451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56176917     iterations=    13 aa     -1.14716       -0.782545        -2.82881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20575112     iterations=     8 aa      1.39883        -2.05932       -0.696689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93136283     iterations=     9 aa      1.23308        0.933739         1.38572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06389145     iterations=    11 aa      1.09085       -0.661775        -1.10269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56176917     iterations=    12 aa    -0.783178E-01   -0.980047        -1.26526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12419314     iterations=    11 aa     -1.83558        -1.87848       -0.174041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56176917     iterations=    13 aa     0.799646E-01   -0.949214       -0.964196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06436684     iterations=    21 aa    -0.437510        -1.96542        -2.77022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56176917     iterations=    19 aa     -2.48733       -0.793696         1.22624    
guidesymopt> BEST orientation guidesym value     -20.83843682     for aa    -0.5534945415       -0.7996261938        0.2429680927     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4664788     RMS=    0.6588215932E-02
guidesymcheck> mean and sd:         0.4605566240        0.3612074858 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4587762792        0.3655072232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6860123669        3.0764988461       -3.6264496716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40023 E=    -119.415325243550     steps=   64 RMS= 0.59388E-02 Markov E=    -120.466478767327     t=     2432.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40024 E=    -120.441490260849     steps=   63 RMS= 0.48466E-02 Markov E=    -120.466478767327     t=     2432.1
guidesymopt> initial guidesym value for identity orientation=    -19.75242732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93101339    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02374468     iterations=    10 aa    -0.592708        -1.25113         1.42761    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86027148     iterations=    10 aa      1.46334        -2.74335        -1.53847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34074912     iterations=     7 aa    -0.940458E-01    -2.51944       -0.696027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90455368     iterations=    10 aa     0.119817        -2.30727        -1.43374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02835021     iterations=    11 aa     0.950472        0.941722        -1.06354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65891891     iterations=     8 aa     0.755381       -0.892191        -2.68779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53011689     iterations=    16 aa     -1.16875         1.73543       -0.856621E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04810422     iterations=    17 aa     0.258128        -2.69186        0.398560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65891891     iterations=    10 aa     -2.40743        0.560812       -0.778476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53011689     iterations=    11 aa      3.11905        0.646626        -1.65491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02835021     iterations=    28 aa     0.856203         1.00301       -0.922422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05405369     iterations=    15 aa      1.91783        -2.39525       -0.187085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65891891     iterations=    13 aa      1.82475        -2.31042         1.26794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35680756     iterations=    22 aa    -0.714782        -2.50323        -1.11786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94858014     iterations=    13 aa    -0.266339         2.16526        -2.10515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00319817     iterations=    16 aa     -1.83339        0.763235       -0.626363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34074912     iterations=    24 aa    -0.880161       -0.557741         2.61146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89876064     iterations=    11 aa    -0.239896         2.09204        -1.73437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94858014     iterations=    19 aa     0.649590         1.74896         1.77604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02835021     iterations=    14 aa      1.20743        -1.63558         1.07249    
guidesymopt> BEST orientation guidesym value     -20.86027148     for aa      1.463339920        -2.743347594        -1.538472867     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4414903     RMS=    0.4846581043E-02
guidesymcheck> mean and sd:         0.4595604905        0.3795155015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4679194115        0.4044310895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9341651550        2.5691078484       -3.7369899360
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40025 E=    -120.649973977666     steps=  105 RMS= 0.39081E-02 Markov E=    -120.441490260849     t=     2432.2
guidesymopt> initial guidesym value for identity orientation=    -19.86700083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17196143    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21189551     iterations=    14 aa     0.984124E-01   -0.473448         2.44713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04185896     iterations=    10 aa    -0.966922        -1.10219        0.926501    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63467517     iterations=     9 aa     0.231568        0.785696         1.40341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01132953     iterations=    12 aa      1.54483       -0.647981         1.42994    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63467517     iterations=    19 aa    -0.795087        -2.36585        0.633542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01121718     iterations=     9 aa      1.32129        0.786545         1.27972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21189551     iterations=     9 aa    -0.122209       -0.385361         1.44081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16775288     iterations=    15 aa      1.49070        -1.47720         1.32788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89918415     iterations=     9 aa    -0.640490        -1.38149        -1.45342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57450954     iterations=    11 aa    -0.491808         2.24077       -0.398343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57450954     iterations=    14 aa     0.606949       -0.641126        0.306083    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77109986     iterations=    10 aa     -1.85651         1.95110         1.43103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32115851     iterations=     8 aa     0.466268        -2.40026       -0.482323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57450954     iterations=    10 aa     -2.34389        0.493358        0.783349    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01121718     iterations=     8 aa     0.583622        -1.49503        -1.54082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15265925     iterations=     7 aa      1.21360       -0.298865       -0.426273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57450954     iterations=    11 aa      1.68949         2.03588        -1.19429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17826161     iterations=     8 aa    -0.421419E-01   -0.283489         1.66662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63467517     iterations=    12 aa     0.539933        0.528759        0.438185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57450954     iterations=    14 aa      1.09127        0.276974         2.25258    
guidesymopt> BEST orientation guidesym value     -20.77109986     for aa     -1.856509720         1.951100742         1.431032738     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6499740     RMS=    0.3908067548E-02
guidesymcheck> mean and sd:         0.4785687010        0.3805829478 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4781644930        0.3804554627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7833694601        3.2070966497       -3.5596696157
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40026 E=    -119.631552909443     steps=  132 RMS= 0.75293E-02 Markov E=    -120.649973977666     t=     2432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40027 E=    -120.650039554512     steps=   67 RMS= 0.47889E-02 Markov E=    -120.649973977666     t=     2432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40028 E=    -120.649519910983     steps=   62 RMS= 0.79993E-02 Markov E=    -120.650039554512     t=     2432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40029 E=    -119.616190253766     steps=  116 RMS= 0.56551E-02 Markov E=    -120.649519910983     t=     2432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40030 E=    -119.941038833218     steps=   70 RMS= 0.71848E-02 Markov E=    -120.649519910983     t=     2432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40031 E=    -119.649638208123     steps=   81 RMS= 0.65435E-02 Markov E=    -120.649519910983     t=     2432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40032 E=    -120.368115636871     steps=   81 RMS= 0.72578E-02 Markov E=    -120.649519910983     t=     2432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40033 E=    -120.619138194069     steps=  121 RMS= 0.66840E-02 Markov E=    -120.649519910983     t=     2432.6
guidesymopt> initial guidesym value for identity orientation=    -19.83718352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75815751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57549850     iterations=    16 aa      1.24113        -1.90527       -0.336215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11894473     iterations=    12 aa    -0.274692         2.10828        -2.14264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68750808     iterations=     9 aa      2.35748       -0.806453        -1.24306    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27943754     iterations=    13 aa    -0.395904       -0.434823E-02   -0.990398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75815751     iterations=    16 aa     -2.29788         1.20067        -1.00485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19059968     iterations=     8 aa    -0.362955        -1.81160        0.774867E-03
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68750808     iterations=     8 aa     0.131149        -1.09421         1.51548    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75815751     iterations=    13 aa     -2.41111        0.624445       -0.830102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27943754     iterations=    27 aa    -0.186615       -0.355161         1.13468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68750808     iterations=    20 aa      1.05843       -0.997760         2.70064    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75815751     iterations=    15 aa     -2.16958       -0.863379       -0.243884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57549850     iterations=    14 aa    -0.990770       -0.253254         1.71730    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75815751     iterations=    14 aa     0.165581        0.885055         1.43493    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75815751     iterations=    17 aa     0.255053        0.839843         1.23027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09056200     iterations=     7 aa     0.814677E-01     1.53651        -2.12473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58297461     iterations=     9 aa     0.179253         2.34578       -0.684328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57549850     iterations=    11 aa    -0.889349       -0.938428         2.70307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11894473     iterations=    10 aa     -1.32068         1.01969        -1.08790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15678402     iterations=    15 aa     0.239605        -2.72033       -0.964931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10290642     iterations=    11 aa     0.489849       -0.813524        -1.07855    
guidesymopt> BEST orientation guidesym value     -20.75815751     for aa     -2.406362310       -0.7613857803E-03   -0.6082288597     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6191382     RMS=    0.6683998246E-02
guidesymcheck> mean and sd:         0.4417286728        0.2929746598 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4462648473        0.2985222318 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40034 E=    -120.617874388128     steps=   59 RMS= 0.77005E-02 Markov E=    -120.619138194069     t=     2432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40035 E=    -119.222803383485     steps=   89 RMS= 0.79955E-02 Markov E=    -120.617874388128     t=     2432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40036 E=    -120.616707515931     steps=   99 RMS= 0.73699E-02 Markov E=    -120.617874388128     t=     2432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40037 E=    -120.614501006655     steps=   75 RMS= 0.68135E-02 Markov E=    -120.616707515931     t=     2432.8
guidesymopt> initial guidesym value for identity orientation=    -19.86544821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31644967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23885674     iterations=    15 aa     0.541740         1.82874         1.83409    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74031824     iterations=    11 aa    -0.595722         2.19645       -0.382474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00403702     iterations=     7 aa     -2.50469        -1.46081        0.461720    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70248799     iterations=    13 aa     0.107234E-01    0.932883         1.55022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70248799     iterations=     8 aa      1.48863        -2.32278         1.20769    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76267588     iterations=    21 aa     0.356229         2.20302        0.671449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50051889     iterations=    13 aa    -0.980825       -0.150555         1.53699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74031824     iterations=    11 aa    -0.848280E-01     2.32275       -0.616783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74031824     iterations=    11 aa     -2.26103        0.637301        0.702298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50051889     iterations=    13 aa    -0.756048        0.470630        0.223876    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76267588     iterations=    23 aa     -1.41395         2.16012         1.35417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91485248     iterations=     9 aa    -0.792128         2.52606        0.477427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11690263     iterations=    17 aa     0.653318         2.70000         1.81282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18957161     iterations=     6 aa      1.01680        0.962969        -1.14677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12798657     iterations=    13 aa    -0.274404        -2.39295         1.59720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70248799     iterations=    15 aa     -2.27484         1.42196        -1.14295    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76267588     iterations=    14 aa    -0.218567        -1.01297        0.984733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06831001     iterations=    18 aa    -0.618456E-01    0.442782        -2.25441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34937659     iterations=    21 aa     -1.98661        -1.55880         1.12767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12189156     iterations=     8 aa      1.57355        -2.44211        0.599434E-01
guidesymopt> BEST orientation guidesym value     -20.76267588     for aa     -1.413949472         2.160121471         1.354167452     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6145010     RMS=    0.6813503599E-02
guidesymcheck> mean and sd:         0.4803069783        0.3462227610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538274823        0.3105692996 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40038 E=    -120.357351319721     steps=   95 RMS= 0.59761E-02 Markov E=    -120.614501006655     t=     2432.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40039 E=    -118.998662177876     steps=  135 RMS= 0.73093E-02 Markov E=    -120.614501006655     t=     2433.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40040 E=    -120.647929378070     steps=   65 RMS= 0.79314E-02 Markov E=    -120.614501006655     t=     2433.1
guidesymopt> initial guidesym value for identity orientation=    -19.86037925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25710022    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36443280     iterations=    15 aa     0.683403         1.09024         2.64736    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44689817     iterations=     9 aa     0.152322         1.05657        -1.92085    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55909109     iterations=    15 aa     0.811504        0.255745       -0.742521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36443280     iterations=    22 aa     0.416241       -0.874154        -1.25475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10071572     iterations=    10 aa     -1.18365       -0.379394         1.29604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06897182     iterations=     9 aa      1.42978        -2.51388        0.645094E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78101927     iterations=    17 aa      2.23776        0.338542       -0.792431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07204161     iterations=     8 aa     0.617321       -0.254507        -1.24149    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78101927     iterations=    11 aa    -0.903414E-02    -1.07446         1.29211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28394653     iterations=    12 aa    -0.406050        -1.95540         1.89734    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78101927     iterations=    14 aa      2.35013       -0.810785        -1.24762    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78101927     iterations=    10 aa     0.850354        -1.06511         2.47618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06897182     iterations=    10 aa      1.87467        -2.21561        0.130458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55909109     iterations=    13 aa    -0.452790E-01    0.951026         1.71729    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78101927     iterations=    16 aa     0.176325         2.23605        0.724442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15069913     iterations=    13 aa      1.26404         1.19128        0.735739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08870577     iterations=    11 aa     -1.88544        0.265257E-01   -0.302078E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70958705     iterations=    14 aa     -1.04926         2.01120       -0.158703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33672864     iterations=    14 aa      1.85658        -1.65276       -0.155029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70958705     iterations=    18 aa     0.897593       -0.273453         1.20076    
guidesymopt> BEST orientation guidesym value     -20.78101927     for aa    -0.9034136866E-02    -1.074459701         1.292107245     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6479294     RMS=    0.7931399322E-02
guidesymcheck> mean and sd:         0.4557208178        0.3431378554 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5846274937        1.5846274937       -3.5444432117
guidesymcheck> mean and sd:         0.4705091970        0.3545566850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5773027666        3.1619302604       -3.5444432117
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40041 E=    -120.195459264242     steps=  135 RMS= 0.72052E-02 Markov E=    -120.647929378070     t=     2433.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40042 E=    -120.545427421358     steps=  146 RMS= 0.55939E-02 Markov E=    -120.647929378070     t=     2433.3
guidesymopt> initial guidesym value for identity orientation=    -19.83978612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75182601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47851840     iterations=    19 aa    -0.932461         2.03685       -0.402489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54283216     iterations=     8 aa     0.611564        0.788685        0.225617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31310172     iterations=     8 aa      1.37187       -0.345693       -0.575089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10264555     iterations=    13 aa     0.513324E-01    -1.32828       -0.245613    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08343074     iterations=     8 aa     0.246509       -0.604356         2.77067    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75182601     iterations=    16 aa     -1.12007        0.309875        -2.09455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34759123     iterations=    17 aa    -0.726416        0.609819        0.896304E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31310172     iterations=    19 aa     0.135645         2.56993        -2.12232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36241398     iterations=    11 aa    -0.346981        0.109663         2.33822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33244705     iterations=    11 aa     -2.44342        0.493906        0.293731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31310172     iterations=    10 aa     0.552458        -1.74711        -2.14941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17617097     iterations=     8 aa    -0.249923        0.108688        -2.20638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44821672     iterations=     9 aa     -1.10744       -0.919098         2.35785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31310172     iterations=    19 aa     -1.61870       -0.727513        0.470299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44821672     iterations=    10 aa      1.92071       -0.805755        0.318495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70793678     iterations=    14 aa     0.855044       -0.763510        -2.79259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47851840     iterations=    11 aa     -1.99100         1.00734        0.339473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87964000     iterations=     8 aa     0.708875        -1.56775       -0.102326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10264555     iterations=    15 aa     -1.55179         1.17355         1.02365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47851840     iterations=    13 aa     -2.12418        -1.68579         1.35253    
guidesymopt> BEST orientation guidesym value     -20.75182601     for aa     0.4159881865        -1.048014600         1.951724472     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5454274     RMS=    0.5593883047E-02
guidesymcheck> mean and sd:         0.4183280649        0.2716571279 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4305911803        0.3018660840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3626468978        2.0243137245       -3.5915955857
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40043 E=    -120.488451232514     steps=   67 RMS= 0.71954E-02 Markov E=    -120.545427421358     t=     2433.3
guidesymopt> initial guidesym value for identity orientation=    -19.82483207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28578149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24461824     iterations=    12 aa     0.595308       -0.544249         2.50453    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66810902     iterations=    12 aa    -0.360371       -0.901444        0.719343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36486050     iterations=    10 aa      1.50469        -2.44745        0.166967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17269053     iterations=     9 aa    -0.970325        -1.52448       -0.636909    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69413053     iterations=    10 aa     -2.47944       -0.356962E-02   -0.716269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07566969     iterations=    15 aa     -2.01730        0.188027         1.25416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17269053     iterations=    16 aa      2.23344       -0.576263         1.88654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46609260     iterations=     9 aa      2.03878       -0.288910        -1.20100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64576839     iterations=     7 aa     -2.13713        -1.53701         1.35368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16335561     iterations=     9 aa      1.44565         1.12193        0.450977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46609260     iterations=     8 aa     -1.37006         1.09992        -2.34257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14363010     iterations=    10 aa     0.379479         1.77870       -0.599745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46042258     iterations=     8 aa      1.26066        -1.79447       -0.161370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64576839     iterations=     9 aa    -0.647197        -1.12457        -2.41026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13674677     iterations=    16 aa     -2.07313        0.560192        -1.52257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64576839     iterations=     7 aa    -0.197116E-01    -1.07970        -1.53115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88173331     iterations=     9 aa      2.17369        0.706981        0.178765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31835314     iterations=    11 aa      2.50628       -0.268554        0.362723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17269053     iterations=    16 aa      1.02485         1.04824        -1.07447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46042258     iterations=    13 aa     -1.03027        -2.29593        -1.19988    
guidesymopt> BEST orientation guidesym value     -20.69413053     for aa     -2.479436952       -0.3569616814E-02   -0.7162686249     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4884512     RMS=    0.7195378585E-02
guidesymcheck> mean and sd:         0.4760639150        0.3659294749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6631417570        1.6631417570       -3.4970537780
guidesymcheck> mean and sd:         0.4750784553        0.3788949178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7934739216        2.2110863047       -3.4102132104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40044 E=    -119.697662174220     steps=   95 RMS= 0.75372E-02 Markov E=    -120.488451232514     t=     2433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40045 E=    -120.329032742475     steps=   70 RMS= 0.77416E-02 Markov E=    -120.488451232514     t=     2433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40046 E=    -120.490151619504     steps=   76 RMS= 0.60020E-02 Markov E=    -120.488451232514     t=     2433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40047 E=    -120.178945928035     steps=   99 RMS= 0.63086E-02 Markov E=    -120.490151619504     t=     2433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40048 E=    -119.115522833653     steps=  114 RMS= 0.62891E-02 Markov E=    -120.490151619504     t=     2433.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40049 E=    -120.072960919441     steps=   80 RMS= 0.65838E-02 Markov E=    -120.490151619504     t=     2433.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40050 E=    -119.308003906559     steps=  123 RMS= 0.69816E-02 Markov E=    -120.490151619504     t=     2433.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40051 E=    -118.686544529561     steps=  115 RMS= 0.75361E-02 Markov E=    -120.490151619504     t=     2433.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40052 E=    -119.735213807808     steps=  117 RMS= 0.49971E-02 Markov E=    -120.490151619504     t=     2433.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40053 E=    -119.948515549802     steps=  184 RMS= 0.76117E-02 Markov E=    -120.490151619504     t=     2434.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40054 E=    -118.958962071178     steps=   59 RMS= 0.72388E-02 Markov E=    -120.490151619504     t=     2434.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40055 E=    -120.490101266405     steps=   63 RMS= 0.74801E-02 Markov E=    -120.490151619504     t=     2434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40056 E=    -119.861204542147     steps=   91 RMS= 0.33171E-02 Markov E=    -120.490101266405     t=     2434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40057 E=    -120.015105743918     steps=  107 RMS= 0.72051E-02 Markov E=    -120.490101266405     t=     2434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40058 E=    -119.289357695831     steps=   74 RMS= 0.74824E-02 Markov E=    -120.490101266405     t=     2434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40059 E=    -118.886644425363     steps=  115 RMS= 0.56574E-02 Markov E=    -120.490101266405     t=     2434.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40060 E=    -120.652227877623     steps=   63 RMS= 0.73316E-02 Markov E=    -120.490101266405     t=     2434.3
guidesymopt> initial guidesym value for identity orientation=    -19.79419069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76897572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38143527     iterations=     9 aa      1.09523        0.476168         2.18970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16323100     iterations=     8 aa     -1.07419         1.48120        -1.97216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03723579     iterations=    13 aa     -1.30195        -1.23104        -1.06647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35166832     iterations=    14 aa     0.974337       -0.335775         1.23568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66270730     iterations=     7 aa    -0.968849       -0.327013       -0.773958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28958624     iterations=    12 aa      2.56707        0.878670E-01    0.544324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27560727     iterations=    10 aa    -0.375224       -0.220981E-01     2.19064    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76897572     iterations=    17 aa      2.58770        -1.47598         1.56812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83685635     iterations=    10 aa     0.124568        -1.26180         2.82064    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76897572     iterations=    11 aa    -0.411328         1.13499         1.99034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84551039     iterations=     9 aa      1.28421       -0.240268        0.280691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66270730     iterations=    12 aa     0.115548        -1.13278         1.67409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17952331     iterations=     8 aa    -0.243395         2.62351       -0.685796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16323100     iterations=     9 aa      1.48009        -1.26766        -1.48106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47619070     iterations=    15 aa    -0.859823        0.668374       -0.389066E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76897572     iterations=    13 aa     0.606483        -2.31314         1.09870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93201346     iterations=     9 aa     0.947861        -1.09700        0.659557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66270730     iterations=    15 aa     -1.13261        0.474514        -2.06137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48827904     iterations=    21 aa    -0.172688        0.977469       -0.966547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47619070     iterations=     8 aa    -0.967924        -1.31199         2.69245    
guidesymopt> BEST orientation guidesym value     -20.76897572     for aa     0.6064827518        -2.313136300         1.098700261     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6522279     RMS=    0.7331588532E-02
guidesymcheck> mean and sd:         0.4509887242        0.3170315659 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4553457338        0.3396694377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4861043196        1.5613503475       -3.4695670757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40061 E=    -120.432772281497     steps=  125 RMS= 0.67167E-02 Markov E=    -120.652227877623     t=     2434.4
guidesymopt> initial guidesym value for identity orientation=    -20.18378908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62910431    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83206567     iterations=    13 aa     -1.22824       -0.659132E-01     1.18886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32842322     iterations=     9 aa     0.330207         1.38028        0.406117    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83206567     iterations=    12 aa    -0.261046        -2.25663        -1.28409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08323870     iterations=    13 aa    -0.617448       -0.466389        -1.18588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35992226     iterations=    12 aa     -1.14704         1.67805        -1.60663    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83206567     iterations=    13 aa      2.11095        0.478702         1.04512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62910431     iterations=    15 aa      2.21819       -0.810707        -1.05594    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84955062     iterations=    17 aa     -1.41740         2.74729        -1.44400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30127224     iterations=    17 aa     -2.59322         1.47698       -0.280817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83206567     iterations=    10 aa     -1.08467        0.408885        0.461936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31296942     iterations=    23 aa    -0.212802        0.133481        -2.30076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35992226     iterations=     9 aa    -0.661688         2.15592        -1.94337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35992226     iterations=    12 aa      1.39885        0.300160        0.646668E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84955062     iterations=     8 aa     -1.53076        -1.62092        0.291897E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62910431     iterations=    14 aa      1.33058        -1.14343         3.11899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30127224     iterations=    15 aa     0.327815E-01    0.285143         2.10760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16694796     iterations=    13 aa      1.51942        0.426418        -2.07780    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84955062     iterations=    16 aa      1.23463        -2.30112         1.22597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35992226     iterations=    19 aa     -1.71325        0.284513       -0.498318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79933450     iterations=    10 aa     -1.15743       -0.510843         2.24902    
guidesymopt> BEST orientation guidesym value     -20.84955062     for aa     -1.417399585         2.747289491        -1.443997578     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4327723     RMS=    0.6716711539E-02
guidesymcheck> mean and sd:         0.4500532248        0.3208706763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4866477703        1.4866477703       -2.8322316616
guidesymcheck> mean and sd:         0.4373812619        0.2765657429 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40062 E=    -119.810377596727     steps=   79 RMS= 0.74324E-02 Markov E=    -120.432772281497     t=     2434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40063 E=    -119.452779182544     steps=  178 RMS= 0.70223E-02 Markov E=    -120.432772281497     t=     2434.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40064 E=    -119.102202208530     steps=  194 RMS= 0.77030E-02 Markov E=    -120.432772281497     t=     2434.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40065 E=    -118.860495978072     steps=  117 RMS= 0.62244E-02 Markov E=    -120.432772281497     t=     2434.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40066 E=    -120.582481786891     steps=  153 RMS= 0.53711E-02 Markov E=    -120.432772281497     t=     2434.9
guidesymopt> initial guidesym value for identity orientation=    -20.23561298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92126541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75372912     iterations=     8 aa      1.78871         1.21238       -0.180824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51290772     iterations=     9 aa     0.748215         1.91224        0.353958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65994994     iterations=    11 aa     0.111804         1.07520        -1.53359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48608929     iterations=    14 aa     0.311690        0.189156        -3.08317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42018135     iterations=     8 aa     -1.41186        0.283651         1.14007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32097698     iterations=     9 aa    -0.410873        0.523579         2.17565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51290772     iterations=    15 aa      1.29985        -1.01053         2.66555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33194420     iterations=     7 aa     -1.83839       -0.799570        0.354940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42018135     iterations=     8 aa     -1.56572       -0.923719         2.25428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37199060     iterations=    11 aa     -1.11270       -0.778249       -0.220874    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11175129     iterations=    27 aa      2.89459        -1.16997         1.41637    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56746464     iterations=    16 aa     0.997609       -0.181279         1.48733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07072925     iterations=     8 aa     0.357541        -1.51154        -1.73783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75372912     iterations=     9 aa    -0.674876         2.34724         1.16901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91050452     iterations=    12 aa     -2.91698        0.257529E-01     1.14807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94780058     iterations=     8 aa      2.92631        0.183260       -0.750205    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11175129     iterations=    15 aa     0.200810        0.910800        0.936080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36454543     iterations=     8 aa     0.146224         1.52548       -0.113026    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11175129     iterations=     8 aa     0.955173        0.152161        -1.28506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92126541     iterations=    14 aa      1.80844         1.65642         1.52492    
guidesymopt> BEST orientation guidesym value     -21.11175129     for aa      2.894594373        -1.169969034         1.416366326     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5824818     RMS=    0.5371058443E-02
guidesymcheck> mean and sd:         0.4167348373        0.3310658130 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4134767603        0.3389572816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7266404605        2.5731807801       -3.4804716688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40067 E=    -119.920184649577     steps=  128 RMS= 0.55673E-02 Markov E=    -120.582481786891     t=     2435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40068 E=    -120.266951220378     steps=   86 RMS= 0.77292E-02 Markov E=    -120.582481786891     t=     2435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40069 E=    -119.602054940914     steps=  101 RMS= 0.67200E-02 Markov E=    -120.582481786891     t=     2435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40070 E=    -120.236763798185     steps=  104 RMS= 0.50982E-02 Markov E=    -120.582481786891     t=     2435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40071 E=    -120.102740870701     steps=   64 RMS= 0.71603E-02 Markov E=    -120.582481786891     t=     2435.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40072 E=    -120.568114788146     steps=   63 RMS= 0.70207E-02 Markov E=    -120.582481786891     t=     2435.2
guidesymopt> initial guidesym value for identity orientation=    -20.22270090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92528320    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92528320     iterations=     9 aa    -0.889885        -2.29971        -1.53574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33143859     iterations=    10 aa     0.236370E-01    -1.60254        0.598014E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44372930     iterations=     7 aa     0.545017        -1.90614        -1.61086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73944522     iterations=     8 aa     -1.01388       -0.204663        -1.01882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34046970     iterations=    12 aa      2.98421       -0.373816       -0.178901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46760858     iterations=    15 aa    -0.216960        0.128768        0.954353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73944522     iterations=    11 aa      1.50271         1.54715        0.505999E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25792978     iterations=    19 aa      1.79036         1.29597        -1.35533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34454330     iterations=     7 aa      1.15277        0.555529E-01   -0.150916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35051216     iterations=    11 aa    -0.251607        -2.12129         1.96939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02966038     iterations=     6 aa      1.13067       -0.682908       -0.415148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25970602     iterations=    18 aa     -1.07057         1.39609        0.485626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54592907     iterations=     9 aa     0.835668       -0.448615        0.906330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34046970     iterations=     9 aa    -0.116850E-01   -0.200372         1.78044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33143859     iterations=    10 aa      2.08487       -0.368372         2.02793    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11327149     iterations=     9 aa     -2.45397        0.473623        -1.03568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48943422     iterations=     8 aa      1.29834        0.141612         1.68129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73944522     iterations=     9 aa      2.19795        -1.31772        -1.32402    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11327149     iterations=    13 aa      1.06657       -0.443250        -2.28842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73944522     iterations=    10 aa      2.05009        0.775404       -0.452327    
guidesymopt> BEST orientation guidesym value     -21.11327149     for aa      1.066569769       -0.4432499372        -2.288417663     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5681148     RMS=    0.7020693381E-02
guidesymcheck> mean and sd:         0.4136589098        0.3400288756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7495141393        1.7495141393       -3.5093432564
guidesymcheck> mean and sd:         0.4167944061        0.3310309185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4457924439        2.4226939100       -3.5258916973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40073 E=    -120.032460155147     steps=   75 RMS= 0.66477E-02 Markov E=    -120.568114788146     t=     2435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40074 E=    -119.900178067860     steps=   78 RMS= 0.79793E-02 Markov E=    -120.568114788146     t=     2435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40075 E=    -120.297452573280     steps=   79 RMS= 0.70661E-02 Markov E=    -120.568114788146     t=     2435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40076 E=    -119.705248744465     steps=  127 RMS= 0.70527E-02 Markov E=    -120.568114788146     t=     2435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40077 E=    -120.778810097281     steps=  117 RMS= 0.73127E-02 Markov E=    -120.568114788146     t=     2435.5
guidesymopt> initial guidesym value for identity orientation=    -20.23860710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35008491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40523150     iterations=    10 aa      1.61740       -0.222938        0.758733E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06544836     iterations=     9 aa    -0.436586        0.581557        0.721292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27772137     iterations=    18 aa     -2.16243        0.635631         1.41321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11032787     iterations=     5 aa     0.693211        -1.75095        0.259510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27772137     iterations=    10 aa      2.24361        0.854964        -1.61931    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65786462     iterations=    15 aa     0.897080       -0.604964        -2.64761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40523150     iterations=    21 aa     -1.12677        -1.37059         1.65418    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65786462     iterations=    13 aa     0.602443        0.480670       -0.289242    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67828075     iterations=    10 aa      1.00684        -1.93255       -0.282957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40523150     iterations=    13 aa    -0.312689        -2.17450         2.33375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65786462     iterations=    12 aa     -2.52481        0.409239E-01   -0.760853    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40521813     iterations=    16 aa      1.22012         3.03024        0.321654    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65786462     iterations=    14 aa    -0.854387        0.801049         2.89907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16227758     iterations=    10 aa      1.54906       -0.878655E-01   -0.130890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51354271     iterations=    17 aa      1.14067        0.139912         2.02005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96163070     iterations=     7 aa    -0.259336         1.78931        0.765372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40637309     iterations=    10 aa    -0.107071        -1.19380         1.72219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44714941     iterations=     8 aa     -1.03943       -0.979849E-01    -1.12192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40523150     iterations=     7 aa    -0.685328         1.58481        -1.52091    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31645718     iterations=     9 aa    -0.612894        -2.21955         1.38621    
guidesymopt> BEST orientation guidesym value     -20.67828075     for aa      1.006842517        -1.932551444       -0.2829565356     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7788101     RMS=    0.7312699267E-02
guidesymcheck> mean and sd:         0.5182968332        0.4522257531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.6865826192        2.6865826192       -3.6469784645
guidesymcheck> mean and sd:         0.4643542747        0.3825177920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.2745356437        4.9611182629       -3.6469784645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40078 E=    -119.905034764810     steps=  110 RMS= 0.73039E-02 Markov E=    -120.778810097281     t=     2435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40079 E=    -118.846565975696     steps=  151 RMS= 0.72305E-02 Markov E=    -120.778810097281     t=     2435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40080 E=    -119.821188321806     steps=   77 RMS= 0.59865E-02 Markov E=    -120.778810097281     t=     2435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40081 E=    -120.788733610270     steps=   49 RMS= 0.49382E-02 Markov E=    -120.778810097281     t=     2435.8
guidesymopt> initial guidesym value for identity orientation=    -20.36925166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50916619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36343177     iterations=     8 aa    -0.140392         2.71202        -1.74529    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53475135     iterations=    12 aa     -2.40400        -1.30646         1.38535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09724263     iterations=     6 aa     -1.15109        -1.53642        -1.66517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05943648     iterations=    10 aa     -2.01781        -1.05763        -1.60698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36347526     iterations=    12 aa      1.72682       -0.196878        0.179222    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53475135     iterations=    16 aa     0.784117       -0.555643        0.690835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24391884     iterations=     9 aa    -0.647395         2.82869        0.825852    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63385661     iterations=     8 aa      2.37998        0.346327         1.07239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42791176     iterations=    20 aa    -0.807071         2.29301         1.14914    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70568644     iterations=    12 aa     -2.48408         1.06326        -1.00293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18369286     iterations=     9 aa    -0.751223         1.54150        0.776800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45063062     iterations=    13 aa     -1.89747         1.21675        0.204976    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88907502     iterations=    16 aa     -1.01192        0.500845        0.198098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53475135     iterations=    15 aa      1.90863         1.85025        -1.32640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00825745     iterations=     9 aa     -1.41164         1.58493        -1.71200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47157185     iterations=    10 aa    -0.689985       -0.876114       -0.316271E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98734450     iterations=     7 aa    -0.654994         1.23002        -2.04937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36347526     iterations=    15 aa    -0.364571         1.64895        -1.79016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50916619     iterations=    17 aa     0.207667E-01    0.264095        -1.25556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36347526     iterations=    18 aa      1.71385       -0.276117        0.111299    
guidesymopt> BEST orientation guidesym value     -20.88907502     for aa     -1.011922554        0.5008450441        0.1980975354     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7887336     RMS=    0.4938209110E-02
guidesymcheck> mean and sd:         0.4379552918        0.5131468089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        3.7217279396        3.7217279396       -3.4036390039
guidesymcheck> mean and sd:         0.4404891294        0.4690547774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        3.1644927253        3.2972220761       -3.7149895483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40082 E=    -120.326341682691     steps=  283 RMS= 0.40911E-02 Markov E=    -120.788733610270     t=     2435.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40083 E=    -120.779127321691     steps=   64 RMS= 0.58921E-02 Markov E=    -120.788733610270     t=     2436.0
guidesymopt> initial guidesym value for identity orientation=    -20.36868799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53023126    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74631941     iterations=    11 aa    -0.358323         1.12420         1.79314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59853858     iterations=    14 aa     -1.49334         1.62903        0.194580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23564215     iterations=     9 aa     0.383631       -0.364311E-01   -0.426242    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97288730     iterations=     9 aa     0.710870        -1.99101       -0.806661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74631941     iterations=     9 aa    -0.230905         1.11904         1.60846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56194551     iterations=     9 aa      2.19660        0.354193       -0.645196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19973015     iterations=     9 aa     0.910631        -1.58526        -1.67543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56194551     iterations=    12 aa    -0.453152         2.36112         1.11563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23564215     iterations=    13 aa     0.180728       -0.492186        -2.63690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56194551     iterations=    10 aa     0.738193E-01     2.30361        0.903336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39180940     iterations=    10 aa     -2.09058        0.742108         1.31910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59853858     iterations=    19 aa    -0.389751         2.20358       -0.433837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74631941     iterations=    16 aa      1.07725        0.183729        -1.30034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53023126     iterations=    18 aa    -0.152982        0.176614        0.400456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74631941     iterations=    11 aa     -1.94307       -0.974477       -0.489174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59853858     iterations=    12 aa      1.14789        0.157087         2.07574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23564215     iterations=     9 aa     0.323441        0.233516        0.995707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56194551     iterations=    13 aa     -1.04109       -0.127444        -1.10438    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74631941     iterations=    14 aa      1.09941        -2.19125         1.23495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74631941     iterations=     8 aa      1.21153       -0.628994        -2.42163    
guidesymopt> BEST orientation guidesym value     -20.97288730     for aa     0.7108703226        -1.991006582       -0.8066605928     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7791273     RMS=    0.5892109139E-02
guidesymcheck> mean and sd:         0.4292806777        0.4273602004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.8367223935        2.8367223935       -3.7035362669
guidesymcheck> mean and sd:         0.4289501211        0.4642080682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        3.3306857724        3.4240784122       -3.3729158167
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40084 E=    -119.059389567807     steps=   95 RMS= 0.67146E-02 Markov E=    -120.779127321691     t=     2436.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40085 E=    -120.779014783987     steps=   59 RMS= 0.61499E-02 Markov E=    -120.779127321691     t=     2436.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40086 E=    -120.767751079116     steps=  115 RMS= 0.74667E-02 Markov E=    -120.779014783987     t=     2436.2
guidesymopt> initial guidesym value for identity orientation=    -20.22353717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87057076    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31454746     iterations=     8 aa    -0.247313        0.519522E-01    -1.78401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25133478     iterations=    10 aa    -0.426631         1.34972         1.42927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46817997     iterations=    12 aa    -0.105457        0.177622       -0.111695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52117246     iterations=     9 aa    -0.974045         2.12996        -1.47883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16295715     iterations=     9 aa     0.792280E-01     2.40721       -0.211726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68023818     iterations=    13 aa     0.348512        -1.17010         2.02822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47287906     iterations=     6 aa     -1.15832       -0.991699        0.669822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47107790     iterations=     7 aa     0.745573        -1.53553         2.11478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31454746     iterations=    11 aa    -0.248618        0.119762        -2.26470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68023818     iterations=     7 aa     -1.32178         2.24368         1.38688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58151296     iterations=    14 aa      2.18660        0.183816        -1.05172    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87057076     iterations=    15 aa    -0.993139       -0.677701         2.24036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31454746     iterations=    11 aa     0.756771         2.85813        0.190806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52117246     iterations=     8 aa     0.932316        0.842532         1.12785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31339894     iterations=    12 aa      1.53505        0.888440         1.07704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47107790     iterations=    16 aa     -1.46794        0.651700        -1.87552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52117246     iterations=     7 aa      1.05485       -0.696617        -1.17853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71296352     iterations=    20 aa     -1.94301        -2.00979         1.65535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52117246     iterations=     9 aa     0.970449        0.775756         1.02336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46817997     iterations=     6 aa     0.162261        0.215809        -2.46200    
guidesymopt> BEST orientation guidesym value     -20.87057076     for aa    -0.9931385636       -0.6777014438         2.240360701     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7677511     RMS=    0.7466748295E-02
guidesymcheck> mean and sd:         0.4865121272        0.3666698390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.5133895102        2.5133895102       -3.5929333489
guidesymcheck> mean and sd:         0.4783778706        0.3226414164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8341270055        2.4425718075       -3.6582890417
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40087 E=    -119.348178711734     steps=   88 RMS= 0.60928E-02 Markov E=    -120.767751079116     t=     2436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40088 E=    -120.764713919386     steps=   87 RMS= 0.77052E-02 Markov E=    -120.767751079116     t=     2436.3
guidesymopt> initial guidesym value for identity orientation=    -20.20047995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90373705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33478981     iterations=     7 aa    -0.261968        0.136004        -2.46396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34756447     iterations=    13 aa     0.966745E-01    0.643554       -0.912902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55511663     iterations=     8 aa     0.427806        -1.51235        -2.32442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29904199     iterations=    15 aa    -0.919181         1.35180        -1.22184    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00440701     iterations=    13 aa     0.701871        0.324968       -0.697122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36915288     iterations=     8 aa     0.744129        -1.22982        0.530780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65301357     iterations=    12 aa     -2.32045        -1.09846         1.15101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26096584     iterations=     9 aa      1.86185       -0.331101         1.05985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38398260     iterations=    11 aa     -2.08019       -0.962007        -1.60496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73304654     iterations=    11 aa    -0.126764         1.09425         1.55545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33478981     iterations=    12 aa    -0.147743       -0.170876        0.195441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66776225     iterations=     6 aa    -0.183053E-01     2.31154        0.944379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05331643     iterations=     6 aa     0.919433         1.68833        -2.21214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66776225     iterations=    10 aa    -0.821210       -0.571185       -0.226046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66776225     iterations=    18 aa      2.29126       -0.679727        -1.10956    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00440701     iterations=    15 aa    -0.284186        0.875161         2.04594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14808256     iterations=    10 aa     0.674712       -0.484824         1.45462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97253442     iterations=    12 aa      2.00368       -0.489218        0.421940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59715119     iterations=    11 aa     -1.41395         1.94620         1.43723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67934953     iterations=    17 aa    -0.632161         1.99417       -0.478902    
guidesymopt> BEST orientation guidesym value     -21.00440701     for aa    -0.2841855977        0.8751613289         2.045943037     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7647139     RMS=    0.7705187003E-02
guidesymcheck> mean and sd:         0.4492747994        0.4092552283 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.8566816500        1.8566816500       -3.7937380028
      55        1.9182602373        1.9182602373       -3.5495449206
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40089 E=     -120.7662244406 steps=   84 RMS= 0.78126E-02                               t=     2436.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40090 E=     -118.6628973284 steps=   98 RMS= 0.75369E-02                               t=     2436.5
guidesymcheck> mean and sd:         0.4520273365        0.4204261586 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        2.0744249136        3.9926851509       -3.4675599357
      58        2.1213712213        2.1648465772       -3.6910269464
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40091 E=     -119.1778583025 steps=   71 RMS= 0.54980E-02                               t=     2436.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40092 E=     -119.8220728227 steps=   47 RMS= 0.64140E-02                               t=     2436.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40093 E=    -120.209518901300     steps=   90 RMS= 0.50750E-02 Markov E=    -120.764713919386     t=     2436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40094 E=    -119.170114265532     steps=   74 RMS= 0.69977E-02 Markov E=    -120.764713919386     t=     2436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40095 E=    -120.430884066952     steps=  108 RMS= 0.64131E-02 Markov E=    -120.764713919386     t=     2436.7
guidesymopt> initial guidesym value for identity orientation=    -19.65773634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01715025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29843520     iterations=    10 aa     -2.07508        -1.96322        -1.15859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03121866     iterations=     7 aa      1.39141         1.34501        0.190043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96468800     iterations=    11 aa     -1.48225       -0.238759E-01   -0.121587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98685326     iterations=    12 aa     -1.00734        0.474673E-01    -1.84322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.56967034     iterations=    16 aa    -0.298612       -0.102906       -0.341258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01715025     iterations=    11 aa    -0.142629        0.990129        0.108750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94602120     iterations=    22 aa     0.490293E-01     1.98766        0.675552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05557685     iterations=    14 aa     -1.11338       -0.844652        0.714766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87378627     iterations=    12 aa    -0.280759        -1.04272        -2.64305    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30350755     iterations=    18 aa     0.436262        -2.15170       -0.548767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10414519     iterations=     6 aa     -1.62080        -1.01364        -1.15037    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30350755     iterations=    12 aa      2.34853        0.996022         1.33806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87378627     iterations=     9 aa     0.530125       -0.584496       -0.790920    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.30350755     iterations=    16 aa     -1.07105        0.176871         1.32920    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.30350755     iterations=    16 aa    -0.271608        0.987650       -0.745783    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10414519     iterations=    14 aa     -1.68199        0.718777         2.15896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98685326     iterations=     8 aa      2.33266        0.547230       -0.719380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18652110     iterations=    13 aa      1.24335        0.607568         2.48012    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.36357626     iterations=    12 aa      2.21130         1.39052         1.13065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75175463     iterations=    18 aa    -0.615552        0.836691E-01   -0.522836    
guidesymopt> BEST orientation guidesym value     -20.36357626     for aa      2.211298320         1.390517505         1.130651949     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4308841     RMS=    0.6413073950E-02
guidesymcheck> mean and sd:         0.5460423306        0.4353101531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0961062838        2.0961062838       -3.4811412233
guidesymcheck> mean and sd:         0.5220043208        0.3992607512 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40096 E=    -120.220077932540     steps=  124 RMS= 0.73772E-02 Markov E=    -120.430884066952     t=     2436.8
guidesymopt> initial guidesym value for identity orientation=    -19.69977300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52523015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20878935     iterations=     9 aa     -1.13609       -0.520622       -0.235189    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95801305     iterations=     8 aa     -1.63976        0.598427         1.92063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92264735     iterations=    10 aa     0.270691        -1.90086        -1.93849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40645727     iterations=    13 aa     0.365150E-01     2.32925       -0.734657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20382049     iterations=     8 aa    -0.386064        -2.43577        -1.18658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49272738     iterations=     9 aa    -0.898467         1.89633        0.895278E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10673044     iterations=     6 aa     -1.21319        -1.55976         1.18246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18341916     iterations=    11 aa      2.40564        0.494085       -0.826473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16666192     iterations=    10 aa    -0.859483       -0.456124       -0.688922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20878935     iterations=     7 aa     -1.09128       -0.603333       -0.104608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07063046     iterations=     8 aa    -0.863448       -0.272414       -0.548481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20382049     iterations=     8 aa      1.78265         1.98624         1.40830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18341916     iterations=     9 aa    -0.811970       -0.380650        -1.14359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06225914     iterations=    14 aa      1.68101        0.187927        0.433896E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40645727     iterations=     8 aa     0.970525       -0.205167         1.27161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90969330     iterations=    13 aa      1.53394         2.26245        0.418170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76330928     iterations=    17 aa      2.27049       -0.810453       -0.246545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20382049     iterations=    15 aa     0.521223        -2.23042       -0.823910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06225914     iterations=    25 aa      1.29714         1.24589         1.00579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36080178     iterations=    18 aa     -1.55651         1.49923       -0.115821    
guidesymopt> BEST orientation guidesym value     -20.52523015     for aa     -2.370029516        0.9659323034E-02   -0.7849566988     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2200779     RMS=    0.7377164649E-02
guidesymcheck> mean and sd:         0.4581030336        0.3044837951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4178148072        1.4178148072       -3.6818824360
guidesymcheck> mean and sd:         0.5000099955        0.3732619391 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40097 E=    -119.452817310829     steps=  129 RMS= 0.57200E-02 Markov E=    -120.220077932540     t=     2436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40098 E=    -119.246124676883     steps=   84 RMS= 0.59923E-02 Markov E=    -120.220077932540     t=     2436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40099 E=    -120.290761702701     steps=  104 RMS= 0.37482E-02 Markov E=    -120.220077932540     t=     2437.0
guidesymopt> initial guidesym value for identity orientation=    -20.18966558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35457648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10803905     iterations=    15 aa     -1.73473         1.92729        0.424259    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36522864     iterations=    10 aa    -0.147595         2.07512        -1.93145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24273758     iterations=     8 aa     -1.75925       -0.806395         1.07309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73861605     iterations=     9 aa      1.17482         1.55011         1.07079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43910625     iterations=    10 aa      2.18472       -0.878670         1.24980    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87175046     iterations=     8 aa     -2.01928        0.662817        0.609813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11331492     iterations=     9 aa    -0.893467         2.87282        0.217930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43910625     iterations=    22 aa      1.89078        -1.23216         1.05495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58319143     iterations=     7 aa      1.47659        -1.96782        -1.83924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95109773     iterations=    15 aa      1.80423        0.160541         1.41676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43910625     iterations=    10 aa     -1.29298        -1.76591       -0.869034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43910625     iterations=    18 aa    -0.257564         1.04955        0.262753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48474232     iterations=     9 aa    -0.445431        -2.23757        -1.02080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22994093     iterations=    11 aa    -0.472397        0.391844        -2.15127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26420409     iterations=     6 aa      1.30355       -0.447382         2.50694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13855572     iterations=     9 aa     -1.21069       -0.795341       -0.398245    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87175046     iterations=    19 aa     0.927945       -0.566268        0.489394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42064091     iterations=     9 aa      1.31175        -1.17045        -2.54674    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87175046     iterations=    24 aa     -2.16487        -1.31464         1.47757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24273758     iterations=     9 aa      1.36773        0.398766         1.04289    
guidesymopt> BEST orientation guidesym value     -20.87175046     for aa     -2.019277573        0.6628174437        0.6098127482     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2907617     RMS=    0.3748228510E-02
guidesymcheck> mean and sd:         0.4567755920        0.3410148022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6162998584        1.6162998584       -3.4495818161
guidesymcheck> mean and sd:         0.4257892200        0.3051340098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40100 E=    -119.696433016430     steps=  118 RMS= 0.75445E-02 Markov E=    -120.290761702701     t=     2437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40101 E=    -120.040315304078     steps=   93 RMS= 0.63334E-02 Markov E=    -120.290761702701     t=     2437.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40102 E=    -118.035294298955     steps=  139 RMS= 0.78263E-02 Markov E=    -120.290761702701     t=     2437.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40103 E=    -120.290729773259     steps=   70 RMS= 0.41271E-02 Markov E=    -120.290761702701     t=     2437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40104 E=    -120.151716283755     steps=  128 RMS= 0.59203E-02 Markov E=    -120.290729773259     t=     2437.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40105 E=    -120.117522440655     steps=   86 RMS= 0.66447E-02 Markov E=    -120.290729773259     t=     2437.4
guidesymopt> initial guidesym value for identity orientation=    -20.22616871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81704430    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81704430     iterations=    19 aa      1.08595        -1.10081         2.58605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16606864     iterations=    10 aa      1.72225         1.40441         2.17433    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81704430     iterations=    10 aa    -0.860633       -0.655954       -0.364416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59136713     iterations=     9 aa    -0.631930        0.133018        0.784589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59129560     iterations=    11 aa     -1.48576         1.02399       -0.368464    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05186900     iterations=     7 aa     0.527542       -0.956724       -0.466226    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17444411     iterations=    17 aa    -0.823764        -2.07621        0.592877    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17444411     iterations=    12 aa     0.913734        -2.38873         1.28926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60932099     iterations=     7 aa     -1.05905        0.141878        -1.37976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47555171     iterations=     7 aa     -1.59324        -1.00890        -1.05271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67196439     iterations=     9 aa      2.10567         1.75945         1.50945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05186900     iterations=    10 aa     -1.70976         1.16733        0.257560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59136713     iterations=     7 aa      2.37161         1.43618        0.825667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39101307     iterations=     8 aa     0.907257         1.39526        0.273283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67196439     iterations=    25 aa     0.484825        -2.13485       -0.559280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08015690     iterations=     7 aa      2.98358        0.768397E-01   -0.302203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39590995     iterations=     8 aa    -0.941101E-01    0.280970         1.80688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67196439     iterations=    12 aa     0.869383        -1.97186       -0.340139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67196439     iterations=    36 aa     -1.09525        0.115815         1.37806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59129560     iterations=    10 aa     0.821232        -1.16851        -1.02296    
guidesymopt> BEST orientation guidesym value     -21.17444411     for aa    -0.8237636360        -2.076212728        0.5928773486     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1175224     RMS=    0.6644695141E-02
guidesymcheck> mean and sd:         0.4517573806        0.4142566681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7256127010        1.7256127010       -2.6773040978
guidesymcheck> mean and sd:         0.4419268559        0.4671310643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        3.0519684941        4.7775811951       -2.6773040978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40106 E=    -119.293968328004     steps=   89 RMS= 0.59482E-02 Markov E=    -120.117522440655     t=     2437.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40107 E=    -120.127911042108     steps=   73 RMS= 0.74836E-02 Markov E=    -120.117522440655     t=     2437.5
guidesymopt> initial guidesym value for identity orientation=    -20.25703581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67850879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93464258     iterations=    27 aa    -0.179340        -1.03493        -1.54592    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93464258     iterations=    16 aa     0.662475       -0.666700        0.207410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34390085     iterations=     8 aa     -1.65766        0.490883        -1.70261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59337918     iterations=    13 aa    -0.889235        0.908761         1.38750    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23201588     iterations=     8 aa     0.939922        0.272297       -0.651035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58167068     iterations=    11 aa     0.394263       -0.866925        0.282478    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77519235     iterations=    10 aa    -0.561177       -0.909329        0.354769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59337918     iterations=    17 aa     -1.77285        -1.29045        -1.14121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31919930     iterations=    15 aa      1.65887         1.13269       -0.762117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93464258     iterations=     9 aa     0.589415       -0.729731        0.171535E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23201588     iterations=    11 aa     -2.26898       -0.391994E-01   -0.684407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34390085     iterations=    13 aa      1.63042        0.569946       -0.683495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89437941     iterations=    13 aa      1.07834       -0.313398        0.982424    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23201588     iterations=     9 aa      1.04935       -0.453781        -1.89880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81304906     iterations=    10 aa      1.15633        -1.72744        -1.46191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77519235     iterations=    10 aa      2.22764        0.592121E-01   -0.934477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37751269     iterations=    13 aa    -0.419141        0.606462        -2.67703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93464258     iterations=    25 aa     -2.43746       -0.487472         1.12142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68621895     iterations=     7 aa     0.944728E-02     1.06595        -1.20925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81304906     iterations=    12 aa    -0.430406        -2.70109        -2.11400    
guidesymopt> BEST orientation guidesym value     -21.23201588     for aa      1.049347719       -0.4537807620        -1.898796301     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1279110     RMS=    0.7483550029E-02
guidesymcheck> mean and sd:         0.4320689424        0.4603332218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.9883079562        2.9883079562       -2.8285209695
guidesymcheck> mean and sd:         0.4410392602        0.4099556152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.9215181406        4.9098260968       -2.8285209695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40108 E=    -120.269858441517     steps=   64 RMS= 0.70341E-02 Markov E=    -120.127911042108     t=     2437.6
guidesymopt> initial guidesym value for identity orientation=    -20.38799985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59805136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30487057     iterations=    10 aa    -0.304332       -0.237751        -1.86360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40533787     iterations=    16 aa     -1.60257        0.820620       -0.169542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28320927     iterations=    15 aa     0.768951       -0.930124E-01     2.58596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68001291     iterations=    19 aa     0.231014        -1.14700         1.34511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77712361     iterations=    18 aa    -0.264520E-01    -1.80249         2.17666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30487057     iterations=     5 aa      2.73028         1.20135       -0.464034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65970100     iterations=    10 aa      2.31989         1.19704         1.38489    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78597128     iterations=     9 aa      1.60654        0.765550        0.640122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36600105     iterations=    17 aa    -0.682360E-01    -1.00676        -2.70520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58969563     iterations=    17 aa     -2.29557        0.767805         1.06979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68001291     iterations=    16 aa     -1.33857        0.317324        -2.19925    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78646274     iterations=    13 aa      2.41899       -0.586556        0.361766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59805136     iterations=    14 aa     0.149228       -0.134153        -2.99922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59805136     iterations=     9 aa    -0.375823E-01    0.156048         2.06956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48752968     iterations=    16 aa      2.46133       -0.820640        -1.04025    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25719093     iterations=    11 aa      1.06222       -0.267765        -1.67740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59805136     iterations=     7 aa     0.144622        0.973367E-02    -1.40449    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25719093     iterations=     9 aa     -1.97652       -0.955253       -0.250001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66809037     iterations=    10 aa      1.28604       -0.133726       -0.443147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59895147     iterations=    12 aa    -0.990984        -1.61115         1.67586    
guidesymopt> BEST orientation guidesym value     -21.25719093     for aa      1.062218607       -0.2677654553        -1.677400661     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2698584     RMS=    0.7034052539E-02
guidesymcheck> mean and sd:         0.3891816324        0.2964675793 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.2875010271        1.2875010271       -3.8055288504
guidesymcheck> mean and sd:         0.4060349572        0.3272703548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5478981974        2.6868801105       -3.2243717225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40109 E=    -118.998791846029     steps=   94 RMS= 0.53153E-02 Markov E=    -120.269858441517     t=     2437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40110 E=    -118.732554194551     steps=  112 RMS= 0.57735E-02 Markov E=    -120.269858441517     t=     2437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40111 E=    -120.270036075999     steps=   66 RMS= 0.62190E-02 Markov E=    -120.269858441517     t=     2437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40112 E=    -120.270303456253     steps=   82 RMS= 0.60819E-02 Markov E=    -120.270036075999     t=     2437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40113 E=    -120.036808562936     steps=   71 RMS= 0.78515E-02 Markov E=    -120.270303456253     t=     2437.9
guidesymopt> initial guidesym value for identity orientation=    -20.36303780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62033174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60406985     iterations=     9 aa     -1.69074       -0.984453         1.24374    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80657915     iterations=    10 aa     -2.60850        0.523337E-01    -1.71477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76503664     iterations=    15 aa     -1.56725         1.49786        0.347870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66924545     iterations=     8 aa     -1.25266       -0.544482E-01    -1.73853    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78974671     iterations=     8 aa      2.48725        0.960956        0.798275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69563856     iterations=    12 aa     0.963154         1.64053         1.20179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38516794     iterations=    13 aa    -0.333941        -1.44564        0.960728    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88222006     iterations=    20 aa     -2.44624       -0.319999         1.00297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23362860     iterations=     6 aa     -1.68482        -1.20261        -1.71203    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91194664     iterations=    12 aa     0.632132        -1.02015       -0.485009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29877483     iterations=     8 aa     0.127406        -3.09699       -0.525117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55251503     iterations=    15 aa     -1.58227       -0.746000        -1.40973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73533167     iterations=     8 aa    -0.177476       -0.947558       -0.797467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66251501     iterations=    13 aa     0.117090         1.70359         2.18517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38516794     iterations=    12 aa     -1.33615       -0.539973       -0.618095    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25912188     iterations=    21 aa     -1.30296        -1.78001        0.323720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80657915     iterations=    14 aa     0.723601        -1.88228        0.522090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56045980     iterations=     8 aa     0.104101        0.219540         1.50096    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25912188     iterations=    10 aa    -0.535056         1.17017         2.42750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91194664     iterations=    10 aa    -0.669999        -1.37953        -2.18093    
guidesymopt> BEST orientation guidesym value     -21.25912188     for aa    -0.5350557345         1.170173438         2.427496733     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0368086     RMS=    0.7851524536E-02
guidesymcheck> mean and sd:         0.3929941678        0.2902184187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6082498146        1.6082498146       -3.9306549401
guidesymcheck> mean and sd:         0.4090419576        0.3209893341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6505238688        2.7451840151       -3.0479141487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40114 E=    -120.166376178664     steps=  123 RMS= 0.72646E-02 Markov E=    -120.036808562936     t=     2438.0
guidesymopt> initial guidesym value for identity orientation=    -20.37574680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03574403    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69317372     iterations=    14 aa     0.275652         1.43351       -0.155869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34661312     iterations=     8 aa     -1.05848        0.226707       -0.944353E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58713106     iterations=     9 aa    -0.110751E-01    0.948967E-01    0.571254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58713106     iterations=    24 aa    -0.823878E-01    0.756969E-01     1.99301    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30942522     iterations=     9 aa     -1.57434         2.09637        0.498357    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03574403     iterations=     8 aa    -0.741426        -2.12921        0.587785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27848241     iterations=    10 aa    -0.734570         1.67373        0.462777    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03574403     iterations=    23 aa     0.993405       -0.903233        -2.58619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86100991     iterations=    17 aa    -0.846146E-01     2.28813       -0.763542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86100991     iterations=    10 aa     0.358994       -0.913349       -0.654346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78375480     iterations=    14 aa      1.92953         2.11052         1.50640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58713106     iterations=     9 aa      1.56282         2.82697        0.501315E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77431783     iterations=     6 aa      1.21915         1.69196        0.162443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77431783     iterations=    10 aa    -0.798311       -0.699840       -0.168831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78375480     iterations=     8 aa     0.553135E-01    -2.28320       -0.787057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86100991     iterations=    17 aa     0.192581         2.32416       -0.883904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86100991     iterations=    14 aa    -0.172988        -1.07756        -1.62361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78375480     iterations=    10 aa     0.761355        -2.06492       -0.432093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86100991     iterations=    12 aa     -1.40163         1.66925       -0.358436E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40818331     iterations=     9 aa     0.212132       -0.208865E-01    0.915412    
guidesymopt> BEST orientation guidesym value     -21.03574403     for aa      1.441698703        -2.266491586         1.369918010     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1663762     RMS=    0.7264578289E-02
guidesymcheck> mean and sd:         0.4353250335        0.3044061635 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384906781        0.3085567296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.3869049676        1.5467663506       -3.7441923367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40115 E=    -119.896075515623     steps=   58 RMS= 0.67756E-02 Markov E=    -120.166376178664     t=     2438.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40116 E=    -120.087437689447     steps=   83 RMS= 0.64723E-02 Markov E=    -120.166376178664     t=     2438.1
guidesymopt> initial guidesym value for identity orientation=    -20.22240316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39737382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26376766     iterations=     7 aa      2.01092       -0.327066        0.255636E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55526129     iterations=    13 aa    -0.402530        -1.62100       -0.217346    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70693573     iterations=    10 aa      1.38364         2.08413        -1.17292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52451049     iterations=    13 aa     -1.39633        -1.07759         1.29936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21628606     iterations=    12 aa     -1.75468         2.18607        0.837139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31400863     iterations=    13 aa     -1.17352       -0.998450        0.441878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35570987     iterations=    10 aa     0.249014        0.555227        -1.22413    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74097449     iterations=    12 aa     0.754259         2.01499        0.507758    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86266875     iterations=    11 aa     -2.21203       -0.494738       -0.519662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40939081     iterations=     8 aa    -0.393512         1.88803        -2.05973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25251948     iterations=    10 aa    -0.965036         2.48671        -1.16285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74097449     iterations=    20 aa     -1.18113        0.257458        -1.79061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35570987     iterations=     7 aa    -0.745046E-01    0.565577       -0.150928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49435381     iterations=     9 aa      1.70254        0.568700       -0.588443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39737382     iterations=     8 aa      3.14725        0.337822        0.148085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39737382     iterations=    16 aa     -1.73674        -2.51018       -0.618571E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52451049     iterations=     8 aa      1.53909       -0.164046        0.146563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31437466     iterations=    11 aa     -1.04152        -2.62914        0.177853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35570987     iterations=     8 aa    -0.508740E-01    0.568960       -0.232243    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89139518     iterations=    14 aa      1.34038         2.88765         1.44916    
guidesymopt> BEST orientation guidesym value     -20.89139518     for aa      1.340375494         2.887650525         1.449159344     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0874377     RMS=    0.6472268065E-02
guidesymcheck> mean and sd:         0.4777417061        0.3695176114 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7442915881        1.7442915881       -3.1603734226
guidesymcheck> mean and sd:         0.4588496599        0.3406207227 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5150660950        2.9854112841       -3.2689429548
      58        1.7143753002        2.9991945057       -3.1084872786
guidesymcheck> suggest replacing atom       58 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40117 E=     -119.1069045686 steps=   68 RMS= 0.58022E-02                               t=     2438.2
guidesymcheck> suggest replacing atom       46 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40118 E=     -120.5107063555 steps=  125 RMS= 0.57079E-02                               t=     2438.3
guidesymcheck> new minimum improves the energy from     -120.0874377     to     -120.5107064    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40119 E=    -119.442207956626     steps=   94 RMS= 0.63536E-02 Markov E=    -120.510706355494     t=     2438.3
guidesymopt> initial guidesym value for identity orientation=    -20.21103175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44578575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44944800     iterations=    19 aa      2.10869        0.577457       -0.629846    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97054405     iterations=    11 aa    -0.110728        -1.04903        -1.47207    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97054405     iterations=    10 aa      1.11459        0.172680         1.87164    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97054405     iterations=     9 aa      1.04117       -0.105561         1.41572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44578575     iterations=    11 aa     0.135864        0.233035E-01    -2.51148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62296118     iterations=    15 aa      1.04674        -1.88817        -1.63279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44944800     iterations=    11 aa      1.20260        -1.03280         2.82195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85960116     iterations=    14 aa     0.967449        0.101406        -1.09474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20852637     iterations=     5 aa     -1.96633        -1.84037       -0.304874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23963822     iterations=     8 aa    -0.180823         1.10643        0.332244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43244704     iterations=     7 aa     0.467134        -2.04440         2.11777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85960116     iterations=    11 aa     0.337034        -2.43496         1.03312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85960116     iterations=    11 aa     0.442032        -2.43910         1.06806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50332739     iterations=    11 aa      1.22938        -1.25776        -1.22404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44578575     iterations=     9 aa     -3.01194       -0.729950       -0.150173    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97054405     iterations=     9 aa    -0.805764        -1.01519        -2.46279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50332739     iterations=    11 aa      1.22908         1.24241         1.18180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85960116     iterations=    19 aa     -2.30332        0.973483        -1.10222    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97054405     iterations=    10 aa     0.173945       -0.978424       -0.961015    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44944800     iterations=    12 aa    -0.351161         2.29089         1.03130    
guidesymopt> BEST orientation guidesym value     -20.97054405     for aa    -0.1107280879        -1.049029164        -1.472073129     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5107064     RMS=    0.6353592522E-02
guidesymcheck> mean and sd:         0.4349586309        0.2982222532 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6272674462        1.6272674462       -3.5252089899
guidesymcheck> mean and sd:         0.4689667924        0.3145602981 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40120 E=    -120.510787061402     steps=   71 RMS= 0.66840E-02 Markov E=    -120.510706355494     t=     2438.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40121 E=    -119.241865923161     steps=  101 RMS= 0.62730E-02 Markov E=    -120.510787061402     t=     2438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40122 E=    -120.076957446424     steps=  114 RMS= 0.64147E-02 Markov E=    -120.510787061402     t=     2438.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40123 E=    -119.838512318834     steps=   80 RMS= 0.71405E-02 Markov E=    -120.510787061402     t=     2438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40124 E=    -120.008891904477     steps=   72 RMS= 0.69057E-02 Markov E=    -120.510787061402     t=     2438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40125 E=    -118.902665492914     steps=   92 RMS= 0.78282E-02 Markov E=    -120.510787061402     t=     2438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40126 E=    -118.631246719724     steps=  121 RMS= 0.66372E-02 Markov E=    -120.510787061402     t=     2438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40127 E=    -120.510988943266     steps=   67 RMS= 0.45169E-02 Markov E=    -120.510787061402     t=     2438.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40128 E=    -120.510249281951     steps=   52 RMS= 0.73424E-02 Markov E=    -120.510988943266     t=     2438.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40129 E=    -120.761930630406     steps=  139 RMS= 0.79041E-02 Markov E=    -120.510249281951     t=     2438.9
guidesymopt> initial guidesym value for identity orientation=    -20.23265039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94847374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60988879     iterations=     8 aa    -0.399020        -2.28734       -0.974278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60988879     iterations=    12 aa    -0.909198        0.470349        0.712355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39781685     iterations=    11 aa     0.180930       -0.306556        0.272118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90247448     iterations=    22 aa     0.601833        -2.28334         1.32459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32708084     iterations=    14 aa    -0.509763         2.69014         1.15450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90247448     iterations=    16 aa     -1.90590         1.67076        -1.53710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90247448     iterations=     8 aa     -2.17419        0.249687       -0.961818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39781685     iterations=    15 aa     0.109774       -0.337859       -0.161334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43672726     iterations=    15 aa     -1.23093        0.693463        -2.41561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90247448     iterations=    10 aa     -1.99883       -0.563178       -0.505335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31668776     iterations=    16 aa      1.11805         1.99858        0.436863    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94847374     iterations=     8 aa    -0.692580        -1.08371        -2.24094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60988879     iterations=     9 aa    -0.392861        -2.28729       -0.971693    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28834100     iterations=     9 aa      1.25690         1.96312        0.984226E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31668776     iterations=     9 aa    -0.478700       -0.772009        0.684058    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94847374     iterations=    15 aa     -2.37302       -0.373150         1.13135    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94847374     iterations=    19 aa     0.308043       -0.972623       -0.688297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14776088     iterations=     6 aa     0.488892E-01    -2.84060       -0.653310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39781685     iterations=    12 aa     -1.67525        -2.86721        0.475347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65910163     iterations=    11 aa     -1.95448        0.392950         2.32644    
guidesymopt> BEST orientation guidesym value     -20.94847374     for aa     0.3080429704       -0.9726232076       -0.6882968412     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7619306     RMS=    0.7904064301E-02
guidesymcheck> mean and sd:         0.4378082245        0.3059736243 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4610709115        0.3315867267 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40130 E=    -119.974364583084     steps=  103 RMS= 0.65128E-02 Markov E=    -120.761930630406     t=     2439.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40131 E=    -119.109225298521     steps=   73 RMS= 0.75132E-02 Markov E=    -120.761930630406     t=     2439.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40132 E=    -119.780275492300     steps=   61 RMS= 0.63067E-02 Markov E=    -120.761930630406     t=     2439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40133 E=    -120.762590192281     steps=   57 RMS= 0.64290E-02 Markov E=    -120.761930630406     t=     2439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40134 E=    -119.653230990261     steps=  120 RMS= 0.58462E-02 Markov E=    -120.762590192281     t=     2439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40135 E=    -120.761937778804     steps=   67 RMS= 0.79110E-02 Markov E=    -120.762590192281     t=     2439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40136 E=    -120.432179942565     steps=   67 RMS= 0.61309E-02 Markov E=    -120.761937778804     t=     2439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40137 E=    -120.762555608933     steps=   51 RMS= 0.62855E-02 Markov E=    -120.761937778804     t=     2439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40138 E=    -119.766066054268     steps=  100 RMS= 0.66647E-02 Markov E=    -120.762555608933     t=     2439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40139 E=    -119.408984495259     steps=   97 RMS= 0.78845E-02 Markov E=    -120.762555608933     t=     2439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40140 E=    -119.477211145409     steps=  153 RMS= 0.66917E-02 Markov E=    -120.762555608933     t=     2439.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40141 E=    -120.762671799318     steps=   50 RMS= 0.60253E-02 Markov E=    -120.762555608933     t=     2439.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40142 E=    -120.259959198088     steps=   67 RMS= 0.59533E-02 Markov E=    -120.762671799318     t=     2439.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40143 E=    -120.122071659545     steps=   67 RMS= 0.62061E-02 Markov E=    -120.762671799318     t=     2439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40144 E=    -119.563479975033     steps=   64 RMS= 0.78043E-02 Markov E=    -120.762671799318     t=     2439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40145 E=    -120.255976172430     steps=   75 RMS= 0.58752E-02 Markov E=    -120.762671799318     t=     2439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40146 E=    -120.284423271465     steps=   73 RMS= 0.74746E-02 Markov E=    -120.762671799318     t=     2439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40147 E=    -119.139018668285     steps=   73 RMS= 0.72579E-02 Markov E=    -120.762671799318     t=     2439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40148 E=    -120.765509062532     steps=   68 RMS= 0.65552E-02 Markov E=    -120.762671799318     t=     2439.8
guidesymopt> initial guidesym value for identity orientation=    -20.23342571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03267359    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03267359     iterations=    11 aa      1.19757         2.17850        -1.26215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87302242     iterations=    12 aa      1.16279        0.199738E-01    -1.19985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03267359     iterations=    10 aa      1.14830        0.735521E-01     1.70550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12985724     iterations=    17 aa    -0.831668        -1.74431       -0.181684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87302242     iterations=    16 aa      1.80428        -2.03963         1.64000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41946142     iterations=     8 aa     -1.10802       -0.223422        -1.24188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36624066     iterations=    15 aa    -0.143101        0.736556E-01    0.621113    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03267359     iterations=     9 aa     -2.12048        0.655299        0.662623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15522217     iterations=     9 aa    -0.668486         1.82234         1.74026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36624066     iterations=    16 aa     0.207487E-01    0.180636        -1.79298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59924365     iterations=    12 aa    -0.147234        -1.71305        0.858811E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87302242     iterations=    11 aa     0.263353         1.12841         1.16878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19786134     iterations=     7 aa    -0.958622        0.603939       -0.573188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10536108     iterations=     8 aa     0.532668        0.894409E-01    -1.02897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40523791     iterations=     6 aa      2.34544       -0.378265       -0.565491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31366357     iterations=    10 aa     -1.64118         1.59023       -0.529700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48798075     iterations=     9 aa     0.562687         1.99638         1.53630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59924365     iterations=    12 aa    -0.206821        -1.70625        0.341995E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15929510     iterations=     7 aa    -0.333798        -1.28069       -0.561781    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03267359     iterations=     8 aa     0.337245       -0.961619       -0.648958    
guidesymopt> BEST orientation guidesym value     -21.03267359     for aa      1.148297777        0.7355209945E-01     1.705500456     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7655091     RMS=    0.6555176202E-02
guidesymcheck> mean and sd:         0.4169073012        0.2944673658 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4330519831        0.3089898137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40149 E=    -120.424402014762     steps=   76 RMS= 0.71338E-02 Markov E=    -120.765509062532     t=     2439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40150 E=    -120.241498613027     steps=   91 RMS= 0.51877E-02 Markov E=    -120.765509062532     t=     2439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40151 E=    -120.766671316811     steps=   75 RMS= 0.39397E-02 Markov E=    -120.765509062532     t=     2440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40152 E=    -119.532621684742     steps=   92 RMS= 0.67484E-02 Markov E=    -120.766671316811     t=     2440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40153 E=    -120.232301889198     steps=   73 RMS= 0.74014E-02 Markov E=    -120.766671316811     t=     2440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40154 E=    -120.112560911232     steps=   96 RMS= 0.70434E-02 Markov E=    -120.766671316811     t=     2440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40155 E=    -119.861859845616     steps=  132 RMS= 0.60803E-02 Markov E=    -120.766671316811     t=     2440.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40156 E=    -120.766247099628     steps=  100 RMS= 0.62631E-02 Markov E=    -120.766671316811     t=     2440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40157 E=    -120.107045180928     steps=   56 RMS= 0.77753E-02 Markov E=    -120.766247099628     t=     2440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40158 E=    -118.812862120305     steps=   92 RMS= 0.72673E-02 Markov E=    -120.766247099628     t=     2440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40159 E=    -118.226159438089     steps=  134 RMS= 0.79374E-02 Markov E=    -120.766247099628     t=     2440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40160 E=    -120.722350639704     steps=  125 RMS= 0.76212E-02 Markov E=    -120.766247099628     t=     2440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40161 E=    -120.766324210608     steps=   81 RMS= 0.58869E-02 Markov E=    -120.766247099628     t=     2440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40162 E=    -119.543656738167     steps=   68 RMS= 0.69851E-02 Markov E=    -120.766324210608     t=     2440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40163 E=    -120.766365235396     steps=   96 RMS= 0.65742E-02 Markov E=    -120.766324210608     t=     2440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40164 E=    -120.766341823286     steps=   87 RMS= 0.62445E-02 Markov E=    -120.766365235396     t=     2440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40165 E=    -120.176894545815     steps=   89 RMS= 0.75247E-02 Markov E=    -120.766341823286     t=     2440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40166 E=    -120.541782657997     steps=   68 RMS= 0.76645E-02 Markov E=    -120.766341823286     t=     2440.8
guidesymopt> initial guidesym value for identity orientation=    -19.85676048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95003065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28811778     iterations=    11 aa     -1.17340       -0.424286         2.13145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19621603     iterations=     8 aa    -0.911188       -0.380725         1.82154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76409504     iterations=     9 aa     -1.78640        0.761971E-01    -1.54637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89413950     iterations=    18 aa     -1.57557        0.612744         2.54161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03196198     iterations=     8 aa    -0.561110         2.45990        0.629787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36655706     iterations=    18 aa    -0.154535        -2.40083        0.783929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25065224     iterations=    11 aa     -2.75274       -0.663316        0.927259    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95003065     iterations=     6 aa    -0.489786        -1.10402        -1.93438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08095166     iterations=    12 aa     -1.17316       -0.310687       -0.872960E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95003065     iterations=    14 aa     -1.11314         1.82783       -0.128951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28811778     iterations=    13 aa      1.62654         2.53033         1.57406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11053967     iterations=     7 aa     0.432133         2.02913        0.959161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87888653     iterations=    12 aa      1.23892        0.226962        -1.84473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85218850     iterations=     9 aa     -1.40228        -1.82241        -1.62204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39025078     iterations=    17 aa    -0.158119E-01     1.41916        0.262084    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95003065     iterations=    17 aa      1.13445       -0.385126E-01     1.59326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18494709     iterations=    10 aa     0.602895         1.89933         1.75834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39108768     iterations=    11 aa    -0.433979E-01     1.24203         1.65047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08095166     iterations=    14 aa     -1.21250        0.470410        -1.17704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36655706     iterations=     7 aa     0.413040        -2.46609        0.982626    
guidesymopt> BEST orientation guidesym value     -20.95003065     for aa     -1.113139367         1.827828424       -0.1289505342     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5417827     RMS=    0.7664489882E-02
guidesymcheck> mean and sd:         0.4183871657        0.2782517162 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4153575904        0.3017625853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6318740755        2.1680284762       -2.2359157903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40167 E=    -118.736820349677     steps=  120 RMS= 0.57950E-02 Markov E=    -120.541782657997     t=     2440.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40168 E=    -120.543009683829     steps=   74 RMS= 0.70532E-02 Markov E=    -120.541782657997     t=     2440.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40169 E=    -118.645166999745     steps=   88 RMS= 0.76973E-02 Markov E=    -120.543009683829     t=     2441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40170 E=    -120.113739168525     steps=   92 RMS= 0.70362E-02 Markov E=    -120.543009683829     t=     2441.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40171 E=    -119.429690081743     steps=   95 RMS= 0.70238E-02 Markov E=    -120.543009683829     t=     2441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40172 E=    -120.550519018191     steps=   79 RMS= 0.56016E-02 Markov E=    -120.543009683829     t=     2441.1
guidesymopt> initial guidesym value for identity orientation=    -19.67372932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78913736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66820605     iterations=    13 aa    -0.109064       -0.234145        0.289884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33920115     iterations=    15 aa     0.325158        -1.71021        0.460509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06143411     iterations=    13 aa     0.607472E-01   -0.635211       -0.904176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23693295     iterations=     8 aa     -1.06527        -2.04491        0.382850    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78913736     iterations=     8 aa      1.09735       -0.172245         1.35733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33920115     iterations=    15 aa     -1.62379        0.759661         1.97872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87563011     iterations=     6 aa     0.803222         1.46185         1.08351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94390273     iterations=     9 aa     -1.57084        0.602731         2.46668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79022735     iterations=     7 aa     0.448228         1.87793        0.360720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00799151     iterations=    14 aa      1.27681       -0.580679       -0.773446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87258434     iterations=     8 aa      2.72916        0.907229        0.149451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07508919     iterations=    12 aa      1.54033        -1.99555        -1.77690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34473400     iterations=    12 aa     0.750045         1.08972        -2.39146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34473400     iterations=    12 aa     0.909177         1.05608        -2.56874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19298253     iterations=     9 aa      1.10995         2.81793         1.32701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03625172     iterations=     9 aa     0.160338       -0.335177        0.492619E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06143411     iterations=    13 aa      3.35347       -0.325101E-01   -0.896371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34473400     iterations=    18 aa     0.201631         1.11006        -1.66135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88774219     iterations=     6 aa      1.45083       -0.742615         1.72458    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78913736     iterations=     8 aa     0.122911        -1.05912        -1.00015    
guidesymopt> BEST orientation guidesym value     -20.78913736     for aa     0.1229114787        -1.059124740        -1.000154322     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5505190     RMS=    0.5601583267E-02
guidesymcheck> mean and sd:         0.4241318881        0.2883977803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4324939326        1.4324939326       -2.2436653097
guidesymcheck> mean and sd:         0.4316557160        0.2743690654 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40173 E=    -118.811723105890     steps=  161 RMS= 0.62705E-02 Markov E=    -120.550519018191     t=     2441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40174 E=    -118.806737830711     steps=   80 RMS= 0.53703E-02 Markov E=    -120.550519018191     t=     2441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40175 E=    -119.989803225214     steps=   96 RMS= 0.60910E-02 Markov E=    -120.550519018191     t=     2441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40176 E=    -119.455322925619     steps=  114 RMS= 0.61493E-02 Markov E=    -120.550519018191     t=     2441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40177 E=    -120.543497718958     steps=   71 RMS= 0.57108E-02 Markov E=    -120.550519018191     t=     2441.5
guidesymopt> initial guidesym value for identity orientation=    -19.64879729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68939758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77067235     iterations=    18 aa     -1.92827        0.837599         1.47937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98932878     iterations=    14 aa     0.188281       -0.304706        0.283371    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68939758     iterations=    10 aa     0.352247         2.23867       -0.933493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24502294     iterations=     6 aa     0.745124        0.466593       -0.264882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99506666     iterations=    11 aa     -1.79307         1.77004        0.222969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82581173     iterations=     7 aa      1.51923       -0.992231        -1.42000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26105212     iterations=    21 aa      1.83127        0.181555        -2.08343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06607557     iterations=    13 aa     0.626245        -1.90208        -1.88882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97869657     iterations=    28 aa      1.04545        0.766377        -1.14776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06607557     iterations=    28 aa     -1.49326       -0.477089        0.427086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74460013     iterations=     8 aa    -0.989376       -0.658924         1.54741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86439435     iterations=     8 aa     0.837022        0.205539        0.718307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77067235     iterations=     8 aa     -1.50575       -0.695037        -1.95697    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68939758     iterations=     7 aa      1.10152       -0.204960         1.31717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15972844     iterations=    15 aa     0.548037         1.97493        0.912483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13235372     iterations=    22 aa     -1.14893        0.213882        -1.43641    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68939758     iterations=    21 aa     -2.01951        -2.00275         1.59930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18513546     iterations=    19 aa    -0.228178        -1.35123        -1.30838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99506666     iterations=     9 aa    -0.468995       -0.643012        -2.20553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83791498     iterations=     8 aa    -0.207063        0.187224        -1.31101    
guidesymopt> BEST orientation guidesym value     -20.68939758     for aa      1.918105748         1.826271647        -1.492695134     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5434977     RMS=    0.5710789675E-02
guidesymcheck> mean and sd:         0.4550476330        0.3112740192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6357963683        1.6357963683       -3.3182874895
guidesymcheck> mean and sd:         0.4394915134        0.3102824676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3809650766        3.0167614449       -3.3182874895
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40178 E=    -120.146560795111     steps=  165 RMS= 0.72529E-02 Markov E=    -120.543497718958     t=     2441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40179 E=    -119.984102424685     steps=   81 RMS= 0.78047E-02 Markov E=    -120.543497718958     t=     2441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40180 E=    -120.463087107650     steps=  127 RMS= 0.61412E-02 Markov E=    -120.543497718958     t=     2441.7
guidesymopt> initial guidesym value for identity orientation=    -19.54153511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93068790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15537526     iterations=    25 aa     0.706938       -0.523518        -2.19115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93983455     iterations=    18 aa    -0.405834E-02    0.362836        -2.73397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83953181     iterations=     6 aa      1.54273        -2.23379        0.910622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86026075     iterations=     8 aa    -0.873865        -1.71386         2.00842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18116024     iterations=    16 aa      1.97165        -1.11441        -1.33494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15537526     iterations=    14 aa     0.679347        0.203878       -0.430413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61295736     iterations=    27 aa     0.588815E-01    -1.11348        -1.22997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18116024     iterations=    11 aa     -1.08380       -0.459115       -0.316248    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93068790     iterations=    12 aa      1.82502        -1.20943        0.311280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67941322     iterations=     8 aa     -1.34221       -0.121682        -2.22760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52107604     iterations=     8 aa      1.23585        -1.47649         1.90015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04297693     iterations=     9 aa      1.12984        0.165024       -0.988567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61295736     iterations=    20 aa     -1.69815         1.25820        0.238861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72355733     iterations=    15 aa     0.921525       -0.380568       -0.324139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68107601     iterations=     7 aa     -1.44234        0.395309         1.08907    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92089192     iterations=     8 aa    -0.389448         1.94552        -2.19719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55062714     iterations=     8 aa     0.150697        0.385313         2.75445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18116024     iterations=    18 aa      1.67975         1.03010       -0.389072E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93068790     iterations=    10 aa     0.386489        -2.20504       -0.604435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92089192     iterations=    21 aa     0.759124         1.82230         1.57717    
guidesymopt> BEST orientation guidesym value     -20.93068790     for aa      1.996391713       -0.9511885151        0.4683945470     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4630871     RMS=    0.6141214393E-02
guidesymcheck> mean and sd:         0.4345488766        0.3847919404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8054051262        1.8054051262       -3.5411903567
guidesymcheck> mean and sd:         0.4231449548        0.3634614154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6835867091        3.4889918353       -3.5411903567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40181 E=    -119.775818913711     steps=  113 RMS= 0.72168E-02 Markov E=    -120.463087107650     t=     2441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40182 E=    -120.455160749823     steps=   85 RMS= 0.79985E-02 Markov E=    -120.463087107650     t=     2441.9
guidesymopt> initial guidesym value for identity orientation=    -19.73405979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87915343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33609310     iterations=     9 aa     0.396703        0.842043        0.676296    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00731661     iterations=    12 aa     -1.92429         1.01793        0.513519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78434097     iterations=    11 aa    -0.710885        0.512795E-01   -0.669017    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00731661     iterations=     9 aa      1.42329         2.06618        -1.31339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85750018     iterations=    12 aa     -1.07336       -0.856403        -2.39561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03834221     iterations=     9 aa     0.377542        -1.15071        -1.81080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26930414     iterations=    13 aa    -0.792511       -0.882448        0.489276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85750018     iterations=     9 aa      1.19871       -0.114022         1.83455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33609310     iterations=    12 aa      1.02554       -0.116817        -1.62260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02194403     iterations=    14 aa    -0.655949         2.08645         2.06932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87915343     iterations=    11 aa     -1.05016       -0.835348         2.64059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92233590     iterations=     7 aa    -0.840353         1.03666        0.871511E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13760570     iterations=    14 aa     0.917129         1.68451         1.42590    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00731661     iterations=    17 aa      1.22275        0.316957         2.11582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62962081     iterations=     8 aa      1.07347         1.23076       -0.170962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85750018     iterations=    15 aa      1.35543        0.442549         2.52330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20514786     iterations=    13 aa     0.127319        -1.64128         1.63537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33609310     iterations=    13 aa    -0.718277         1.04391         2.55044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29069912     iterations=    14 aa    -0.775111       -0.740767        0.178507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29069912     iterations=    15 aa     -1.13187       -0.631525E-01    -1.09213    
guidesymopt> BEST orientation guidesym value     -21.00731661     for aa      1.222751047        0.3169566622         2.115819784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4551607     RMS=    0.7998524731E-02
guidesymcheck> mean and sd:         0.4327987053        0.3617021777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6609685631        1.6609685631       -3.5048842973
guidesymcheck> mean and sd:         0.4219981431        0.3294156272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4627592514        2.2374010234       -3.7139111452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40183 E=    -120.345583561346     steps=   84 RMS= 0.51936E-02 Markov E=    -120.455160749823     t=     2441.9
guidesymopt> initial guidesym value for identity orientation=    -19.79046248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67386890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70941814     iterations=    12 aa     -1.82849        0.524325        -1.91966    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71465426     iterations=    17 aa     -1.14411         1.82811       -0.732021E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27399412     iterations=    11 aa     -1.21375        0.859399        -2.05805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98844030     iterations=     9 aa     0.311254         1.17193        0.518532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17564002     iterations=     8 aa      1.95414       -0.979715         1.65770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27399412     iterations=    10 aa    -0.569896        -1.09359        0.878955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30695280     iterations=    13 aa     -2.39486       -0.494446       -0.307119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67386890     iterations=     9 aa    -0.888152         1.94291       -0.425042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27399412     iterations=    12 aa     0.641554         1.95630        0.857485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99690234     iterations=     9 aa    -0.219252       -0.103602         1.39126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27399412     iterations=    13 aa      1.43658         1.33379        0.210274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08662907     iterations=    10 aa      1.25603        -1.19935        -1.25979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17564002     iterations=    13 aa     0.637372         1.21475       -0.573392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71801629     iterations=    13 aa     0.246191        -1.15037         3.03380    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71465426     iterations=    14 aa      1.21243        0.372770         2.23836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88593429     iterations=     7 aa      1.03708       -0.455498       -0.161620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30695280     iterations=    15 aa     -2.07495        -1.24851       -0.193401E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88593429     iterations=     7 aa      1.11957        0.526701         1.34672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67386890     iterations=    13 aa     0.270236        -1.04704       -0.966406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13207708     iterations=    11 aa      1.85784       -0.884825       -0.892550    
guidesymopt> BEST orientation guidesym value     -20.71465426     for aa     -1.144113553         1.828109119       -0.7320211779E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3455836     RMS=    0.5193582506E-02
guidesymcheck> mean and sd:         0.4557896542        0.3270041628 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.4911997873        1.4911997873       -3.3004931255
      46        1.7162323040        1.7162323040       -3.3845624141
guidesymcheck> suggest replacing atom       46 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40184 E=     -119.8816370083 steps=   77 RMS= 0.72923E-02                               t=     2442.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40185 E=     -119.5382190582 steps=   70 RMS= 0.79266E-02                               t=     2442.1
guidesymcheck> mean and sd:         0.4617880065        0.3352714018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5488626725        2.3005675794       -3.4948880645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40186 E=    -118.797623442462     steps=   55 RMS= 0.63844E-02 Markov E=    -120.345583561346     t=     2442.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40187 E=    -119.747856246452     steps=   92 RMS= 0.67161E-02 Markov E=    -120.345583561346     t=     2442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40188 E=    -119.892931720599     steps=  137 RMS= 0.79063E-02 Markov E=    -120.345583561346     t=     2442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40189 E=    -120.474678844211     steps=   70 RMS= 0.59060E-02 Markov E=    -120.345583561346     t=     2442.3
guidesymopt> initial guidesym value for identity orientation=    -19.86545134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72514693    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97574953     iterations=     6 aa      1.97005       -0.979153         1.63477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05746342     iterations=    12 aa    -0.469099E-02   -0.664609        0.936939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14291092     iterations=    13 aa     -2.43101        -2.03400        0.851123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57656754     iterations=    13 aa     -1.12303       -0.801836         2.70021    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72514693     iterations=    14 aa     -1.63674         1.39911        0.265867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14252003     iterations=     9 aa      1.98383       -0.158156       -0.436167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58901169     iterations=     6 aa     -1.32969        -1.56027         2.15443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25300070     iterations=    10 aa     0.258511        -1.26304         1.94208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38378631     iterations=    13 aa      1.05437       -0.385237         1.74169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97574953     iterations=    10 aa     0.248377        -1.81017        0.381780    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72514693     iterations=    11 aa      1.20537        0.944586         2.80145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02155187     iterations=    22 aa    -0.176790        0.197596        -1.39160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86187180     iterations=     7 aa     0.430405        0.336671         1.08340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12958827     iterations=    11 aa    -0.937757       -0.336128        -1.06932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04823699     iterations=    12 aa     -1.71921        -1.53497         1.16531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97930403     iterations=     7 aa     -1.68249         1.60211         1.74537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80944377     iterations=     9 aa    -0.759026         1.62203         1.07944    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72514693     iterations=    17 aa     -1.35174         1.66153        0.554237E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27550584     iterations=    14 aa    -0.908052E-01    -2.40860        0.765502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14252003     iterations=     8 aa      1.10299         1.79045        0.971053    
guidesymopt> BEST orientation guidesym value     -20.72514693     for aa     -1.636743537         1.399106326        0.2658673314     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4746788     RMS=    0.5905965417E-02
guidesymcheck> mean and sd:         0.5181423558        0.4980637865 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.1222370274        2.1222370274       -3.6978097490
      46        2.7020984450        2.7020984450       -3.2377106224
guidesymcheck> suggest replacing atom       46 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40190 E=     -119.8489619866 steps=   91 RMS= 0.72004E-02                               t=     2442.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40191 E=     -119.7918228385 steps=  111 RMS= 0.77320E-02                               t=     2442.4
guidesymcheck> mean and sd:         0.4840466328        0.4353918936 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.8417073976        2.9127118457       -3.7264132711
      20        1.9605372465        3.5141588327       -3.4271980850
guidesymcheck> suggest replacing atom       20 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40192 E=     -119.9001117589 steps=   45 RMS= 0.75733E-02                               t=     2442.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40193 E=     -119.2056381656 steps=   80 RMS= 0.58926E-02                               t=     2442.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40194 E=    -118.331650831689     steps=  153 RMS= 0.67982E-02 Markov E=    -120.474678844211     t=     2442.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40195 E=    -120.369567239066     steps=   92 RMS= 0.77894E-02 Markov E=    -120.474678844211     t=     2442.7
guidesymopt> initial guidesym value for identity orientation=    -19.56317153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24630925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83416575     iterations=    12 aa     0.380824         1.48462        -1.31442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47212995     iterations=    10 aa    -0.313075         2.15844       -0.564034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16607297     iterations=    11 aa      1.31777        0.758876        -1.48572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99291561     iterations=    11 aa      1.14457        -2.77741       -0.320795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16607297     iterations=     9 aa      1.37897        -1.43763         1.26371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83416575     iterations=     7 aa      1.53523       -0.933478        0.686232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79752390     iterations=     6 aa     -1.15672        0.107424        0.109632    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47212995     iterations=    11 aa     0.444113       -0.917514       -0.323571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20552119     iterations=    15 aa     0.765606         2.48340       -0.731325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05644092     iterations=    21 aa     0.689089         1.59315        0.796000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43885855     iterations=     9 aa    -0.769907       -0.599957       -0.434116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16127993     iterations=     7 aa    -0.786210         1.66831        -1.76959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04800983     iterations=     9 aa     -2.41307        0.607435        -1.07392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69588117     iterations=    13 aa    -0.870463         2.09610        -2.13897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43885855     iterations=    12 aa     -1.08721         1.17250        -3.00876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60137052     iterations=     5 aa     0.887578        0.287513        -2.75704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04800983     iterations=    10 aa      1.71584        -2.10469         1.32696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02148085     iterations=    15 aa    -0.269002        0.704869       -0.736293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00953944     iterations=     7 aa      1.52351        0.434965         1.91108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76329555     iterations=     8 aa      1.40943        0.230267E-01    0.132939    
guidesymopt> BEST orientation guidesym value     -20.47212995     for aa     0.4441127142       -0.9175138780       -0.3235711972     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3695672     RMS=    0.7789361361E-02
guidesymcheck> mean and sd:         0.5151707667        0.3868793821 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5230260074        0.4132065194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7873399734        3.1117269380       -3.5538886881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40196 E=    -119.151175567840     steps=  117 RMS= 0.74494E-02 Markov E=    -120.369567239066     t=     2442.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40197 E=    -120.078165945363     steps=   88 RMS= 0.79237E-02 Markov E=    -120.369567239066     t=     2442.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40198 E=    -119.674265759307     steps=   82 RMS= 0.60764E-02 Markov E=    -120.369567239066     t=     2442.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40199 E=    -120.211287583161     steps=   86 RMS= 0.65881E-02 Markov E=    -120.369567239066     t=     2442.9
guidesymopt> initial guidesym value for identity orientation=    -19.82512141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34102499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97331284     iterations=    13 aa     -1.54227        0.981110        -1.81588    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62104498     iterations=     8 aa      2.30378        -1.28602        -1.39525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66727532     iterations=    17 aa      2.78312         1.19940        -1.59911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90230153     iterations=     5 aa     0.490990       -0.570481        -1.87290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34102499     iterations=     8 aa     -2.14715         1.03770        0.889122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13914602     iterations=    18 aa     -2.23189       -0.700060       -0.381193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19837151     iterations=    19 aa      1.79109       -0.887329         1.84219    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66727532     iterations=    11 aa     0.890532       -0.512488        0.626732    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66727532     iterations=    16 aa     0.343671       -0.970880       -0.665850    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66727532     iterations=    15 aa    -0.287870        -1.12967        -1.72348    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66727532     iterations=    11 aa     0.223766        -1.02307       -0.892529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83649626     iterations=     7 aa    -0.430975        -1.53403         2.16775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62104498     iterations=     7 aa      1.66407         1.38686       -0.231014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90230153     iterations=     8 aa     -1.14513         2.57033       -0.892978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16781630     iterations=     9 aa     0.166705        0.708011        0.610362    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66727532     iterations=    13 aa     0.335067       -0.975041       -0.682604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07003175     iterations=     9 aa      1.29902         2.09601       -0.345213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11620619     iterations=     9 aa    -0.241734        0.116054       -0.198325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28391983     iterations=    14 aa     -1.11639       -0.317569         1.96672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62104498     iterations=     9 aa     0.325796         2.19706        0.600673    
guidesymopt> BEST orientation guidesym value     -20.66727532     for aa      2.783119837         1.199400348        -1.599113217     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2112876     RMS=    0.6588077785E-02
guidesymcheck> mean and sd:         0.4914656740        0.3689229665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.7166954586        1.7166954586       -3.3762800064
guidesymcheck> mean and sd:         0.4391675678        0.2776615967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40200 E=    -118.877406519274     steps=   88 RMS= 0.59193E-02 Markov E=    -120.211287583161     t=     2443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40201 E=    -120.515602512358     steps=  164 RMS= 0.74120E-02 Markov E=    -120.211287583161     t=     2443.1
guidesymopt> initial guidesym value for identity orientation=    -19.35909881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49557361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73628700     iterations=     9 aa     0.396877        -2.11939        -2.10161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75182030     iterations=    15 aa     -1.26621        -1.43803         2.52322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75182030     iterations=    12 aa      1.83620       -0.477094        0.670880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11615841     iterations=     9 aa      2.41571        0.851914         1.07475    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49557361     iterations=     7 aa    -0.135555        -1.09805         1.43356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99885755     iterations=    18 aa    -0.382515       -0.914768        0.396174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73628700     iterations=     7 aa     -1.10933         1.38550        -1.51314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76219288     iterations=    11 aa     0.370357         1.19285        0.396164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46748526     iterations=     8 aa    -0.519743       -0.558835         1.79082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73628700     iterations=    10 aa      1.44805       -0.848313       -0.956763    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49557361     iterations=    14 aa     0.652949        -1.22051         2.49027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11615841     iterations=    10 aa     -1.61178        -2.20956        -1.25476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39602367     iterations=    11 aa     -1.51882         1.57386        0.157722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39602367     iterations=    17 aa     -2.43888       -0.718614         1.24517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.42321320     iterations=    15 aa    -0.907386        -2.71285        0.359843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39602367     iterations=    11 aa     -1.32127         1.73767        0.245916E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49557361     iterations=    17 aa    -0.616283E-01    -1.12483         1.55471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.42321320     iterations=    13 aa     0.427000        -2.94854        0.510263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11935119     iterations=    11 aa     -2.20564         1.38957        -1.29331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76219288     iterations=    10 aa     -2.09667         1.73708        -1.91692    
guidesymopt> BEST orientation guidesym value     -20.49557361     for aa    -0.8159657364       -0.5832782706       -0.6875091466E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5156025     RMS=    0.7412018605E-02
guidesymcheck> mean and sd:         0.4317324537        0.3249972132 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4439349252        0.3567246647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40202 E=    -120.511231167650     steps=  160 RMS= 0.59848E-02 Markov E=    -120.515602512358     t=     2443.2
guidesymopt> initial guidesym value for identity orientation=    -19.78943733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83458635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34628845     iterations=     6 aa     0.559428        0.739806        0.320878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55467993     iterations=     6 aa     0.192775       -0.673134        -3.05591    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34628845     iterations=    21 aa     -2.37697        0.335416       -0.928318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.52636165     iterations=     9 aa     0.736520        -2.46710        0.124330    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44547862     iterations=    25 aa     -1.95769         1.98575         1.60460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30164261     iterations=    10 aa      1.09814        -1.97446       -0.447201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59034409     iterations=    10 aa     -2.08842       -0.799079         2.01331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03726529     iterations=    17 aa     0.825662       -0.968738         2.26253    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84556652     iterations=     9 aa      1.76610       -0.698436         2.02391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58802933     iterations=    13 aa    -0.843200       -0.338471         2.95675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.49643074     iterations=     7 aa     0.392138        0.224962        -1.35275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69221476     iterations=    18 aa    -0.106647         2.29211        -1.53767    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.44547862     iterations=    11 aa      1.58578         1.36877        0.114829E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80835749     iterations=    10 aa      1.23655        -1.29802        -1.48474    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28560319     iterations=    19 aa      2.33614        0.778275         1.12975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34628845     iterations=    14 aa    -0.143045         1.05934         1.75377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58802933     iterations=     8 aa    -0.121982        0.587553       -0.392543    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.44547862     iterations=    10 aa      2.24006       -0.551346        -1.07816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34628845     iterations=    16 aa     -2.22615       -0.499991       -0.573221    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57065768     iterations=    20 aa    -0.762644        -1.06921        -2.45507    
guidesymopt> BEST orientation guidesym value     -20.57065768     for aa    -0.7626435259        -1.069214302        -2.455067395     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5112312     RMS=    0.5984785957E-02
guidesymcheck> mean and sd:         0.4241595285        0.3379330142 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.4556373313        1.4556373313       -3.3991453789
      12        1.4904215591        1.4904215591       -3.6092393868
      20        1.5570226367        1.5570226367       -3.5523673272
guidesymcheck> suggest replacing atom       20 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40203 E=     -119.7040586943 steps=   71 RMS= 0.67038E-02                               t=     2443.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40204 E=     -119.9359516507 steps=   55 RMS= 0.71647E-02                               t=     2443.3
guidesymcheck> mean and sd:         0.4128531703        0.2979508545 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.3701001385        2.9271227751       -3.5852283196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40205 E=    -118.867910392139     steps=  134 RMS= 0.75741E-02 Markov E=    -120.511231167650     t=     2443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40206 E=    -120.725262659013     steps=   96 RMS= 0.68666E-02 Markov E=    -120.511231167650     t=     2443.4
guidesymopt> initial guidesym value for identity orientation=    -19.92520699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94627853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59614470     iterations=    10 aa    -0.420947E-01     2.24576         1.02798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41684743     iterations=     9 aa     0.579927         1.08099        -2.20207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41684743     iterations=    10 aa    -0.694746        0.669102        0.143263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94662084     iterations=    11 aa      1.13570       -0.230968        0.597139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75418155     iterations=    14 aa     -1.18979        -1.31799       -0.727616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06739122     iterations=    13 aa      1.18996       -0.814556         2.66029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94627853     iterations=     6 aa     -3.13016        0.490620       -0.487821E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84779241     iterations=     8 aa      2.13768       -0.469327       -0.490808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58933718     iterations=    13 aa      1.68255         2.09611        -1.41054    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59614470     iterations=    11 aa     0.918894         1.89067        0.491141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80161441     iterations=    11 aa     0.446378        -1.45097         1.54728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06739122     iterations=     9 aa     -2.24660         1.52181         1.46501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58933718     iterations=    18 aa    -0.222101         2.26611       -0.758980    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41304643     iterations=     8 aa     -1.91439        -1.10487       -0.215866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58933718     iterations=    10 aa     -1.76352        -2.29588         1.51518    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59614470     iterations=    10 aa     -1.17939        0.766018        -2.26416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84779241     iterations=     8 aa     0.110654        -1.39382         2.55445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58933718     iterations=    14 aa     0.332535       -0.945366       -0.812258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58933718     iterations=    13 aa     0.342877       -0.939975       -0.791163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67050280     iterations=     6 aa    -0.684833         1.99010        -1.61726    
guidesymopt> BEST orientation guidesym value     -20.59614470     for aa    -0.4209466772E-01     2.245761826         1.027977388     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7252627     RMS=    0.6866557428E-02
guidesymcheck> mean and sd:         0.4541872425        0.4202716657 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.8396726490        1.8396726490       -3.6004406978
      15        2.0423980217        2.0423980217       -3.8627965782
guidesymcheck> suggest replacing atom       15 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40207 E=     -120.2511990289 steps=   55 RMS= 0.60703E-02                               t=     2443.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40208 E=     -118.7226795862 steps=   88 RMS= 0.72801E-02                               t=     2443.5
guidesymcheck> mean and sd:         0.4331909045        0.3822485564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0995177739        3.0862629098       -3.2922133671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40209 E=    -118.476263688787     steps=  100 RMS= 0.74786E-02 Markov E=    -120.725262659013     t=     2443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40210 E=    -118.731207329523     steps=   82 RMS= 0.59915E-02 Markov E=    -120.725262659013     t=     2443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40211 E=    -120.500287268386     steps=   97 RMS= 0.75513E-02 Markov E=    -120.725262659013     t=     2443.7
guidesymopt> initial guidesym value for identity orientation=    -19.85272525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92624993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63663551     iterations=     6 aa     -1.02024       -0.386803        0.650542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64795134     iterations=    10 aa     -1.10435        -1.25020       -0.937074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60347610     iterations=    10 aa      2.90213        0.973948       -0.722307    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25261560     iterations=    10 aa    -0.300674        0.964083       -0.815793    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39015266     iterations=     8 aa    -0.726943         2.25599         1.32832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92624993     iterations=    19 aa     0.854271E-01    0.707689E-01    -2.20455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60059396     iterations=    12 aa     0.922903        -1.66173        -1.39183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65129625     iterations=     6 aa    -0.170410        -1.71830        -2.16705    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39015266     iterations=    16 aa     -1.21666        0.126080        -1.47401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25261560     iterations=    20 aa    -0.610944        0.766153       -0.136139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25261560     iterations=    12 aa     -1.06066        0.985290E-01     1.33464    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50655009     iterations=    13 aa     -1.96908        0.968993        0.388049    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50655009     iterations=    12 aa     -2.29388        0.118455        0.825262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65129625     iterations=     8 aa     0.221991         2.26834        -1.71682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31166310     iterations=    11 aa      1.12303       -0.493191        -2.07426    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50655009     iterations=    11 aa     -1.34581       -0.920929        -3.03623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92624993     iterations=     9 aa    -0.121924        0.388137E-02     2.62726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69556192     iterations=    10 aa    -0.312977E-01    0.554051       -0.732994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72789329     iterations=    15 aa     -1.36292         1.04704        -1.19047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31166310     iterations=    13 aa     0.566091        0.822874        0.421544    
guidesymopt> BEST orientation guidesym value     -20.50655009     for aa     -1.969079570        0.9689931552        0.3880493372     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5002873     RMS=    0.7551275400E-02
guidesymcheck> mean and sd:         0.4490336140        0.3365608494 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334636534        0.3130572345 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5490328025        1.7622119666       -2.9423120695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40212 E=    -120.789130432986     steps=   81 RMS= 0.45937E-02 Markov E=    -120.500287268386     t=     2443.8
guidesymopt> initial guidesym value for identity orientation=    -19.92982333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03368625    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25613577     iterations=    10 aa     0.525214        -2.28918         1.14951    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61043554     iterations=    14 aa     -1.73176         1.40802        0.259443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36586988     iterations=    10 aa     0.663772E-01     1.12257        -1.50613    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61043554     iterations=    17 aa      1.57761         2.08891        -1.25261    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38983776     iterations=     9 aa    -0.769006       -0.785277        0.219773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03368625     iterations=    18 aa      1.90545        -2.44644        0.989220E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77837206     iterations=    12 aa     -1.31465       -0.523891        0.482356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08329320     iterations=    10 aa    -0.897370        0.213353        -1.85093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36586988     iterations=    13 aa      2.29508        0.846900E-01    0.939511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61043554     iterations=    23 aa    -0.358454         2.24588       -0.535397    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61043554     iterations=    20 aa     0.982320       -0.196470         1.33186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57140264     iterations=    10 aa      1.87081         1.43905        -1.00293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77837206     iterations=    16 aa     0.375216        -2.30529        -1.95837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79896346     iterations=     7 aa    -0.796996       -0.260030        -1.62291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36586988     iterations=    12 aa     0.217253        -2.22836       -0.772158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79896346     iterations=     9 aa    -0.764649         2.38428        0.636673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36586988     iterations=    11 aa     -1.16333       -0.630457         2.30764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25613577     iterations=    12 aa     0.591148        0.866091        0.356023    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61043554     iterations=    10 aa     -1.29254         1.80451       -0.335058E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79896346     iterations=    18 aa    -0.541541       -0.536146       -0.743699    
guidesymopt> BEST orientation guidesym value     -20.61043554     for aa      1.577610258         2.088913326        -1.252607235     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7891304     RMS=    0.4593657266E-02
guidesymcheck> mean and sd:         0.4271026223        0.3507292718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7649135716        1.7649135716       -3.7532734054
guidesymcheck> mean and sd:         0.4607450572        0.4315822301 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.8523970252        3.2136099356       -3.5956220658
      61        2.2391622876        3.6320586798       -3.7809315152
guidesymcheck> suggest replacing atom       61 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40213 E=     -120.7890637755 steps=   59 RMS= 0.52336E-02                               t=     2443.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40214 E=     -119.7183637277 steps=   68 RMS= 0.60703E-02                               t=     2443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40215 E=    -119.792625589502     steps=  100 RMS= 0.73426E-02 Markov E=    -120.789130432986     t=     2443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40216 E=    -120.788377790642     steps=   69 RMS= 0.66846E-02 Markov E=    -120.789130432986     t=     2444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40217 E=    -120.892158182290     steps=   90 RMS= 0.79578E-02 Markov E=    -120.788377790642     t=     2444.0
guidesymopt> initial guidesym value for identity orientation=    -20.01928536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74616214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53587030     iterations=    12 aa    -0.994774       -0.533143       -0.397121    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74616214     iterations=    14 aa     0.415635         2.33440       -0.956645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45435022     iterations=    10 aa     0.677376        -2.34364         1.16180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06951076     iterations=    11 aa     0.599505E-01    0.628834E-01    -1.15613    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74616214     iterations=    25 aa     0.825939       -0.507519        0.558059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84039855     iterations=    10 aa      2.88132        0.181756        0.706261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95581569     iterations=    31 aa      1.07370        -1.42357        -1.32016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85056407     iterations=    17 aa     -2.91492       -0.761207        0.727972    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74616214     iterations=    13 aa     0.744973       -0.605472        0.315889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78115697     iterations=    12 aa      1.24998       -0.396499        0.886119E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39313846     iterations=    14 aa      2.14947       -0.487661        0.697392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62475046     iterations=    10 aa      1.48104       -0.673233        -1.27779    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11592800     iterations=    13 aa    -0.910965        0.886879        -2.60190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76409345     iterations=    13 aa     0.127889        -1.12323        -2.27729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93150090     iterations=     8 aa      1.60191       -0.999960         1.62828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84391912     iterations=    12 aa      2.62305        0.292255       -0.907196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79572775     iterations=     9 aa    -0.771819        -2.61429       -0.998378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39313846     iterations=     8 aa      1.85117        -1.07543        0.351189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45435022     iterations=    16 aa    -0.719000         3.22168        -1.51860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85056407     iterations=     8 aa     0.587627       -0.605890E-01     2.19483    
guidesymopt> BEST orientation guidesym value     -20.74616214     for aa     0.4156351905         2.334398796       -0.9566453344     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8921582     RMS=    0.7957814433E-02
guidesymcheck> mean and sd:         0.4173706695        0.3214779928 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266312015        0.3668107571 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.8154156309        2.0634445385       -3.7621126430
      64        1.9345855667        2.3820462558       -2.9680683924
guidesymcheck> suggest replacing atom       64 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40218 E=     -119.9829872562 steps=   93 RMS= 0.60335E-02                               t=     2444.1
guidesymcheck> suggest replacing atom       61 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40219 E=     -119.9328478659 steps=   53 RMS= 0.65454E-02                               t=     2444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40220 E=    -119.729787227678     steps=  115 RMS= 0.70370E-02 Markov E=    -120.892158182290     t=     2444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40221 E=    -119.870354250033     steps=   93 RMS= 0.55969E-02 Markov E=    -120.892158182290     t=     2444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40222 E=    -120.374635728211     steps=   91 RMS= 0.61983E-02 Markov E=    -120.892158182290     t=     2444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40223 E=    -120.635008142770     steps=   80 RMS= 0.75858E-02 Markov E=    -120.892158182290     t=     2444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40224 E=    -120.891086231650     steps=   65 RMS= 0.73378E-02 Markov E=    -120.892158182290     t=     2444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40225 E=    -120.892545499872     steps=   96 RMS= 0.61843E-02 Markov E=    -120.891086231650     t=     2444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40226 E=    -120.653509727966     steps=   94 RMS= 0.65253E-02 Markov E=    -120.892545499872     t=     2444.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40227 E=    -119.664946110538     steps=  142 RMS= 0.79280E-02 Markov E=    -120.892545499872     t=     2444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40228 E=    -120.227454192161     steps=   96 RMS= 0.74484E-02 Markov E=    -120.892545499872     t=     2444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40229 E=    -120.932970847746     steps=  119 RMS= 0.68797E-02 Markov E=    -120.892545499872     t=     2444.7
guidesymopt> initial guidesym value for identity orientation=    -19.81599876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60058296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36080016     iterations=    11 aa     0.127017         1.03916         1.24736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85284117     iterations=     7 aa    -0.353682        -1.80920         1.92465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09709255     iterations=    10 aa      2.45037       -0.782503       -0.940273    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60058296     iterations=    17 aa     -2.03404        0.907659        0.449992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66765997     iterations=     6 aa     -1.43763        -1.79559        -1.03821    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27928434     iterations=    14 aa      2.33149        0.526329         1.15324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64437386     iterations=     7 aa      1.50988        0.252565       -0.310687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67316055     iterations=     9 aa      2.97477       -0.259026       -0.313744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67316055     iterations=     9 aa     -1.19038         2.75948        0.335124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01690130     iterations=    21 aa     0.134239       -0.176981E-01    -2.87709    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60058296     iterations=    17 aa     0.934035       -0.321439        0.905402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68667179     iterations=     9 aa    -0.662541       -0.798978         2.32662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36080016     iterations=    14 aa     -1.65965        -1.39758       -0.774913E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60058296     iterations=    14 aa      1.02930         1.07532         2.88592    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60058296     iterations=    10 aa     0.259418E-03    -1.03915        -1.37217    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60058296     iterations=    11 aa     -1.49270         1.60334        0.204560E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27928434     iterations=     9 aa      2.32613        0.328171         1.07658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67316055     iterations=     8 aa    -0.240729       -0.102579       -0.980678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85289689     iterations=    10 aa      1.37817         1.04331         1.03298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42386651     iterations=     5 aa      2.15982       -0.474208E-01   -0.878563    
guidesymopt> BEST orientation guidesym value     -20.60058296     for aa     0.2893622770E-01     2.323253417       -0.8244345938     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9329708     RMS=    0.6879690546E-02
guidesymcheck> mean and sd:         0.4276119779        0.3061838317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5306552673        1.5306552673       -3.9315859099
guidesymcheck> mean and sd:         0.4308817346        0.3009377921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5727317680        1.9981517926       -3.6266594270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40230 E=    -120.883186258621     steps=   58 RMS= 0.72202E-02 Markov E=    -120.932970847746     t=     2444.8
guidesymopt> initial guidesym value for identity orientation=    -19.93567082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71815079    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71815079     iterations=    21 aa      1.10524        0.233016         1.90935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90773482     iterations=    10 aa     -1.38332        0.780281       -0.694554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48913623     iterations=    17 aa     0.230148        -1.29484         1.83357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38954745     iterations=    16 aa     -1.30384        -2.16452        -1.37212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19541699     iterations=    13 aa    -0.331547       -0.891822        0.994886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43498879     iterations=    14 aa     0.778851        0.632050       -0.155085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48913623     iterations=    10 aa    -0.580552       -0.966592        0.582852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89419967     iterations=     8 aa    -0.905399         2.53794       -0.305419E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64942674     iterations=    12 aa    -0.285434        -2.83643        0.964689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43498879     iterations=    11 aa     -1.18713        -1.79330        0.256479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91872049     iterations=    20 aa    -0.650367         1.42168        0.811507    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71815079     iterations=    20 aa      3.10476        0.869808        -1.48078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91872049     iterations=    14 aa      1.61720        -1.02800         1.59067    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71815079     iterations=    15 aa    -0.514821E-01    -1.04190        -1.43407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63073699     iterations=    11 aa     -2.14295       -0.260147         1.72775    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71815079     iterations=    17 aa     0.157171       -0.984677        -1.05636    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71815079     iterations=    15 aa     -2.02667        0.935569        0.452050    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71815079     iterations=    16 aa    -0.182626        -1.06265        -1.65164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48913623     iterations=    12 aa      2.07602        0.328989       -0.677072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43498879     iterations=     9 aa    -0.127529        -2.26619        0.845425    
guidesymopt> BEST orientation guidesym value     -20.71815079     for aa     -2.026665221        0.9355693954        0.4520499082     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8831863     RMS=    0.7220238004E-02
guidesymcheck> mean and sd:         0.4201407432        0.3273932364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4248128109        1.4248128109       -3.6203207630
guidesymcheck> mean and sd:         0.4186265025        0.3603663670 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.8157061129        2.3057784149       -2.8673371708
      61        1.9811702966        2.2154690708       -3.7788761113
guidesymcheck> suggest replacing atom       61 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40231 E=     -119.9374877218 steps=   76 RMS= 0.69632E-02                               t=     2444.9
guidesymcheck> suggest replacing atom       64 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40232 E=     -119.9824664470 steps=   61 RMS= 0.58838E-02                               t=     2444.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40233 E=    -119.516525433422     steps=   77 RMS= 0.69778E-02 Markov E=    -120.883186258621     t=     2444.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40234 E=    -120.413904883530     steps=  126 RMS= 0.76709E-02 Markov E=    -120.883186258621     t=     2445.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40235 E=    -120.525868269749     steps=   88 RMS= 0.78359E-02 Markov E=    -120.883186258621     t=     2445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40236 E=    -120.212666556832     steps=   66 RMS= 0.71573E-02 Markov E=    -120.883186258621     t=     2445.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40237 E=    -120.883858798814     steps=   53 RMS= 0.56501E-02 Markov E=    -120.883186258621     t=     2445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40238 E=    -119.844060084200     steps=   82 RMS= 0.78581E-02 Markov E=    -120.883858798814     t=     2445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40239 E=    -120.889887492878     steps=   96 RMS= 0.54659E-02 Markov E=    -120.883858798814     t=     2445.2
guidesymopt> initial guidesym value for identity orientation=    -20.00225614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73216903    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76449139     iterations=     9 aa      1.52138        0.908080       -0.732143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70239258     iterations=    11 aa     -1.02965        0.414726         2.04648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42214814     iterations=    13 aa    -0.648176        0.775518       -0.103430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65408249     iterations=     8 aa      2.61669        0.483460        -1.34454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98136824     iterations=    13 aa     0.137026        -1.58800        0.248289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88187242     iterations=    15 aa    -0.933865        0.146630E-01    -2.25417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98231619     iterations=    12 aa     0.738203E-02    0.155155        -1.21005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98136824     iterations=     7 aa      1.21955        -1.25668         1.28528    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42214814     iterations=     9 aa    -0.698357        -2.28938        -1.14731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55018020     iterations=    11 aa    -0.700854         2.25146         1.33277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48245356     iterations=     7 aa      1.09866       -0.702248        -2.38049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55018020     iterations=    15 aa     0.982848         1.81210        0.439657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96089240     iterations=     9 aa     -1.06685        -1.39523         1.49775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01910377     iterations=    22 aa    -0.205360        -3.14453        0.497152E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88187242     iterations=     8 aa    -0.183508       -0.714576        0.270030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42214814     iterations=    14 aa     -1.30348        -2.17792        -1.34936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70239258     iterations=    12 aa      1.32859        0.162402        -2.74471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02241799     iterations=     9 aa     -1.61354        0.476228         2.78755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95113063     iterations=     8 aa      1.67586        -1.29669         1.59762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98136824     iterations=    11 aa      2.21074       -0.207972         2.18126    
guidesymopt> BEST orientation guidesym value     -20.73216903     for aa    -0.9456473403         1.991055512       -0.3307725933     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8898875     RMS=    0.5465938056E-02
guidesymcheck> mean and sd:         0.4302517064        0.3364116088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4911324414        1.4911324414       -3.9402429937
guidesymcheck> mean and sd:         0.4407907966        0.3807634684 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.7399852448        2.0172111947       -3.7540867461
      64        1.9049655878        2.3159814735       -2.9889319550
guidesymcheck> suggest replacing atom       64 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40240 E=     -119.9497211805 steps=   95 RMS= 0.60741E-02                               t=     2445.3
guidesymcheck> suggest replacing atom       61 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40241 E=     -119.4382753005 steps=   67 RMS= 0.76769E-02                               t=     2445.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40242 E=    -120.351452531116     steps=   76 RMS= 0.57868E-02 Markov E=    -120.889887492878     t=     2445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40243 E=    -119.898973375223     steps=   67 RMS= 0.52935E-02 Markov E=    -120.889887492878     t=     2445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40244 E=    -120.217167689095     steps=   80 RMS= 0.61938E-02 Markov E=    -120.889887492878     t=     2445.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40245 E=    -120.389833564893     steps=   72 RMS= 0.73196E-02 Markov E=    -120.889887492878     t=     2445.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40246 E=    -120.909875061040     steps=  110 RMS= 0.66101E-02 Markov E=    -120.889887492878     t=     2445.6
guidesymopt> initial guidesym value for identity orientation=    -19.94685442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69628388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05105303     iterations=    28 aa     0.575951        0.919741       -0.358040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43897308     iterations=    10 aa    -0.440811        0.923356       -0.561656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43897308     iterations=     9 aa     -1.16181       -0.748508         2.46442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05105303     iterations=     9 aa     -1.23015        0.779158         2.38257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68146844     iterations=    23 aa     0.672352       -0.656042        0.303554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60154769     iterations=    10 aa    -0.535204       -0.967586        0.590569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46720185     iterations=    13 aa      1.09757       -0.758781        -2.43855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77450276     iterations=     9 aa    -0.529773        0.198687         1.46760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60154769     iterations=    19 aa    -0.989775       -0.482288       -0.509131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95211896     iterations=    15 aa     -1.51129        0.255309       -0.204929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95211896     iterations=     9 aa     0.601130         1.95089         1.89231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60154769     iterations=    12 aa      1.30893         1.58921        0.179923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77036467     iterations=    11 aa      1.85764        -1.11844         1.04904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84687348     iterations=     8 aa     0.938178         2.59101       -0.636021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43897308     iterations=    10 aa     0.393271E-01    -2.25889       -0.836392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93377468     iterations=     8 aa      2.27294         1.95892        0.125360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93412339     iterations=    13 aa     0.669315         1.21594       -0.422469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43897308     iterations=    16 aa     0.378873        -2.17842       -0.669369    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69628388     iterations=    13 aa     0.623739       -0.715024       -0.149333    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69628388     iterations=    16 aa     0.979515       -0.195267         1.06042    
guidesymopt> BEST orientation guidesym value     -20.69628388     for aa     0.6237391130       -0.7150238687       -0.1493328843     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9098751     RMS=    0.6610062794E-02
guidesymcheck> mean and sd:         0.4234358257        0.3069042481 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4401485657        0.3280783005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40247 E=    -119.626649073707     steps=  106 RMS= 0.71705E-02 Markov E=    -120.909875061040     t=     2445.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40248 E=    -120.909375342929     steps=   92 RMS= 0.59331E-02 Markov E=    -120.909875061040     t=     2445.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40249 E=    -120.879552565281     steps=   64 RMS= 0.56856E-02 Markov E=    -120.909375342929     t=     2445.8
guidesymopt> initial guidesym value for identity orientation=    -19.90963070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49123129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95141129     iterations=     8 aa    -0.255058        0.185593E-01    0.604461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75437343     iterations=    12 aa     -2.49599       -0.117125       -0.401067E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61120054     iterations=    23 aa      2.15541        0.271669       -0.757789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58465887     iterations=    18 aa    -0.356529E-02    -1.05758        -1.23395    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62078163     iterations=     9 aa    -0.743779         1.06936         2.49232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49123129     iterations=     9 aa      1.84864        -1.07319        0.332401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58465887     iterations=    14 aa     0.160280        -1.01348       -0.943615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92336193     iterations=    13 aa     0.356073       -0.765699         1.70736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61120054     iterations=    26 aa    -0.491662       -0.964025        0.611633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49123129     iterations=    15 aa      2.06380         1.71100         1.49932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82565331     iterations=    11 aa      1.85040        0.690802         2.32858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58465887     iterations=    20 aa      1.14948        0.991650         2.82951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17786326     iterations=     9 aa     -1.98637       -0.270161        -1.99561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49123129     iterations=    21 aa     0.205457        -2.21470       -0.775725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92840351     iterations=     9 aa    -0.947772        0.778341         1.23237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49123129     iterations=    18 aa     -1.47256        -2.12153        -1.41911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61120054     iterations=    14 aa     -1.21184        0.539002        -2.08434    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84332011     iterations=     8 aa     -1.85659       -0.313097        0.726509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49123129     iterations=     9 aa     -1.16147       -0.135014         1.66255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61120054     iterations=    17 aa    -0.533630       -0.935803        0.527675    
guidesymopt> BEST orientation guidesym value     -20.62078163     for aa    -0.7437787283         1.069363617         2.492316421     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8795526     RMS=    0.5685623860E-02
guidesymcheck> mean and sd:         0.4409917308        0.3547984535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.4961030309        2.4961030309       -3.6831237426
guidesymcheck> mean and sd:         0.4186658325        0.2732982354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6711980679        1.8271009052       -3.4290416043
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40250 E=    -120.512651122907     steps=   87 RMS= 0.76486E-02 Markov E=    -120.879552565281     t=     2445.9
guidesymopt> initial guidesym value for identity orientation=    -19.76152573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53206024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48231099     iterations=     9 aa     0.898996        -1.96402       -0.382258    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66060595     iterations=    12 aa     -2.22028        0.504265        0.748444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00235282     iterations=     8 aa     -1.22489       -0.435854        0.622496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53206024     iterations=     7 aa     0.112021E-02     1.03353         1.42419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53206024     iterations=     9 aa     -2.38214        0.363673       -0.992498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48231099     iterations=    18 aa     0.878586         1.09907        -2.53230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48231099     iterations=    10 aa      2.28647       -0.226701E-01    0.906200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16489788     iterations=    14 aa      1.02870        -1.30705         1.18547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85558574     iterations=    12 aa      1.87726        0.119118       -0.401729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42516757     iterations=    10 aa    -0.668157       -0.809457        0.259299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48231099     iterations=    10 aa    -0.422204        0.932229       -0.605238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88147501     iterations=     8 aa     0.185188        0.974677E-02     1.88128    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76144234     iterations=    12 aa    -0.798901         1.44725       -0.597389    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53206024     iterations=     9 aa      1.08850       -0.551260        -2.29140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94296473     iterations=     8 aa     0.624666        0.519034        -2.66826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48231099     iterations=    10 aa     -1.06567        0.161896         1.20620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48231099     iterations=    14 aa     0.545609        -2.12527       -0.584553    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66060595     iterations=    11 aa     -2.36057        -1.08457         1.32771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99208967     iterations=     9 aa     -2.28564       -0.765451       -0.947104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79752216     iterations=     9 aa      1.68800        -1.75093        0.520580    
guidesymopt> BEST orientation guidesym value     -20.66060595     for aa     -2.360565388        -1.084565501         1.327707912     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5126511     RMS=    0.7648550329E-02
guidesymcheck> mean and sd:         0.4441718219        0.3491171062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6257926174        1.6257926174       -3.6199556039
guidesymcheck> mean and sd:         0.4693910608        0.3931082765 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.8114138832        1.9348690598       -3.5950689354
      20        1.8425105976        2.2011252730       -3.7185542676
guidesymcheck> suggest replacing atom       20 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40251 E=     -119.4827473889 steps=  114 RMS= 0.64918E-02                               t=     2446.0
guidesymcheck> suggest replacing atom       61 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40252 E=     -119.4932350776 steps=   98 RMS= 0.74457E-02                               t=     2446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40253 E=    -119.899984580737     steps=  118 RMS= 0.64175E-02 Markov E=    -120.512651122907     t=     2446.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40254 E=    -120.371874636205     steps=  107 RMS= 0.67880E-02 Markov E=    -120.512651122907     t=     2446.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40255 E=    -120.863518020674     steps=   67 RMS= 0.62841E-02 Markov E=    -120.512651122907     t=     2446.2
guidesymopt> initial guidesym value for identity orientation=    -19.71413506    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55645734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55645734     iterations=    14 aa      1.02511        -1.87463       -0.317244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21154652     iterations=    13 aa    -0.203205        -1.10110         1.13282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93543905     iterations=     7 aa    -0.169054        0.538926E-01     2.38213    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55645734     iterations=    17 aa      2.23171       -0.190961        0.824499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49311832     iterations=    15 aa    -0.828625         1.06196         2.61233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68148383     iterations=    16 aa      1.70732        0.581121         1.49418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91320750     iterations=     9 aa     0.909293        -1.48772         1.63842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15634246     iterations=    11 aa      1.92287         1.37995       -0.124006    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55645734     iterations=     9 aa      1.02074        -1.87734       -0.320061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49311832     iterations=    14 aa     0.981052        -2.33311         1.20491    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55645734     iterations=     8 aa     0.211218         1.15878        -1.70870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49311832     iterations=    12 aa      2.50237        -1.62891         1.49363    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55645734     iterations=    13 aa    -0.387524        -2.29500        -1.04994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21154652     iterations=    20 aa      1.13252         1.77083        0.292966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74995300     iterations=     7 aa      2.38255         1.18066       -0.642331    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07886778     iterations=     8 aa      1.07010        -1.30943         1.20360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59686402     iterations=    10 aa      1.14924        -1.18747        0.927032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59686402     iterations=    10 aa     0.538245        -1.48576        0.275890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49311832     iterations=    12 aa     -2.34617        0.822541        -1.14283    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67593605     iterations=    13 aa     -1.09425         1.91949       -0.938704E-01
guidesymopt> BEST orientation guidesym value     -20.67593605     for aa     -1.094254414         1.919494802       -0.9387042208E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8635180     RMS=    0.6284080866E-02
guidesymcheck> mean and sd:         0.4532398666        0.3798159971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8535646048        1.8535646048       -3.4627960716
guidesymcheck> mean and sd:         0.4742033664        0.4226798381 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.7434156383        2.7860853094       -3.0624195436
      20        2.0646874188        2.6201436459       -3.6552768271
guidesymcheck> suggest replacing atom       20 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40256 E=     -119.8343311665 steps=   72 RMS= 0.59450E-02                               t=     2446.2
guidesymcheck> suggest replacing atom       59 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40257 E=     -120.8647731204 steps=   38 RMS= 0.70973E-02                               t=     2446.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40258 E=    -120.816248402613     steps=   62 RMS= 0.61488E-02 Markov E=    -120.863518020674     t=     2446.3
guidesymopt> initial guidesym value for identity orientation=    -19.69896297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62236689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29403947     iterations=    14 aa     0.229347        -1.17194        -1.38948    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77273425     iterations=    18 aa     -2.39652        0.101687        0.977436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99750246     iterations=    18 aa     0.437084        0.589032        -2.17275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43916489     iterations=     9 aa    -0.648243       -0.832626        0.280593    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77273425     iterations=     9 aa     0.460796         2.30027       -0.855930    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77273425     iterations=    11 aa      1.83562         1.90696        -1.32020    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77273425     iterations=    15 aa     0.423578       -0.844573       -0.251602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62236689     iterations=     8 aa     -1.96418        -1.91307        -1.54080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58460247     iterations=    22 aa     -1.60700         2.51985        -1.49254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67580066     iterations=    12 aa     -2.52377       -0.606551E-01   -0.161063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79442103     iterations=     8 aa    -0.755482       -0.169579        -2.03459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58460247     iterations=    10 aa    -0.324373        -2.26621        0.700593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87876604     iterations=     9 aa      2.49294        -1.75037        0.148500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09131785     iterations=    15 aa     0.550971         1.86306         1.78222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99053761     iterations=    10 aa    -0.413319E-01   -0.469637       -0.993852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93731783     iterations=     7 aa     0.439455        0.401123E-01     1.67286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62236689     iterations=     9 aa    -0.345947        0.997186       -0.803251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92758180     iterations=    10 aa     0.319222        -2.21662        0.494937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58460247     iterations=     8 aa    -0.443050         1.09425         2.12231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09131785     iterations=    14 aa    -0.973863        -1.43790         1.38357    
guidesymopt> BEST orientation guidesym value     -20.77273425     for aa     0.4235779363       -0.8445727228       -0.2516024195     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8162484     RMS=    0.6148784357E-02
guidesymcheck> mean and sd:         0.4706508851        0.4360958032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9803881139        1.9803881139       -3.6555157879
guidesymcheck> mean and sd:         0.4362397413        0.3681944080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7520118260        2.2207553190       -3.4400610466
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40259 E=    -120.816505778080     steps=   67 RMS= 0.69580E-02 Markov E=    -120.816248402613     t=     2446.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40260 E=    -121.080408965949     steps=  117 RMS= 0.77266E-02 Markov E=    -120.816505778080     t=     2446.4
guidesymopt> initial guidesym value for identity orientation=    -19.86099139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64834810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02100270     iterations=    13 aa     0.654195        0.920155       -0.289674    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64834810     iterations=    19 aa     -2.31803         1.16109        -1.24488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99930810     iterations=    10 aa     0.181474       -0.497494       -0.700781    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92697120     iterations=    13 aa      2.58984        0.735882         1.73422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00381512     iterations=     8 aa    -0.276214E-02    0.101474        0.291157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00381512     iterations=    12 aa      2.60793        -1.66555        0.141053    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64834810     iterations=    16 aa      1.05788       -0.109032        -1.67050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00381512     iterations=    12 aa     0.911304E-01    0.673315E-01    -1.63043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96677181     iterations=     8 aa     -1.32026         2.75024        0.244985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78195302     iterations=     6 aa      1.94559        -2.22405        0.555899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58477675     iterations=     5 aa     0.233843         2.16347        0.878440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52920478     iterations=     9 aa    -0.994154        0.284921        0.837299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18591121     iterations=    11 aa     0.762382         1.64782         1.57041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92736261     iterations=    12 aa     0.740682        -1.50675         1.50256    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66728362     iterations=    21 aa     -2.21301        -1.82192         1.38104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64834810     iterations=    17 aa      1.07719       -0.649615        -2.44227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64834810     iterations=    11 aa     -2.39653        0.512639        -1.04799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52920478     iterations=    15 aa     -1.03269        -2.30094        -1.31088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52920478     iterations=     8 aa      1.78542        -1.19041        0.174999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03836541     iterations=    14 aa     0.754048        -1.41977        0.841626    
guidesymopt> BEST orientation guidesym value     -20.66728362     for aa     -2.213011453        -1.821921417         1.381037450     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0804090     RMS=    0.7726574942E-02
guidesymcheck> mean and sd:         0.4375823983        0.3359648010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4756903501        1.4756903501       -3.3778780418
guidesymcheck> mean and sd:         0.4344903857        0.3472696213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8819007491        2.8132696500       -3.7255336065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40261 E=    -120.024446117563     steps=  103 RMS= 0.72346E-02 Markov E=    -121.080408965949     t=     2446.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40262 E=    -121.069243966063     steps=   72 RMS= 0.69304E-02 Markov E=    -121.080408965949     t=     2446.6
guidesymopt> initial guidesym value for identity orientation=    -19.80875794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98419042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66663771     iterations=     9 aa     0.962426       -0.241815         1.30138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92989060     iterations=    13 aa    -0.243799        0.543345       -0.152571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92031318     iterations=    10 aa    -0.891622         1.71821         1.40253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02496908     iterations=     7 aa      1.08508        0.882871        -1.88536    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66663771     iterations=    16 aa     -1.54272         1.60908        0.157667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60251929     iterations=    20 aa     -2.31347         1.76628         1.67307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60251929     iterations=    12 aa      2.09868        0.411790       -0.615330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51955047     iterations=    14 aa      2.06799         1.71413         1.45587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02496908     iterations=    11 aa    -0.529804        -1.95816       -0.599665    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66371453     iterations=     6 aa     0.181976        0.994572         1.17563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78209362     iterations=    20 aa    -0.607954       -0.534061         2.23823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58162730     iterations=     9 aa      1.40436       -0.380968        0.546902    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66371453     iterations=    17 aa    -0.195102         1.09453         1.81965    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66371453     iterations=    18 aa     -2.23412       -0.396130       -0.633245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60251929     iterations=    18 aa     -2.39062         1.71406         1.67908    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66371453     iterations=    10 aa    -0.336718         1.10898         2.02860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76745033     iterations=    15 aa     -1.01539        0.942460        -1.23563    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66663771     iterations=    16 aa      1.13710        0.401692         2.34734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94250580     iterations=     8 aa     0.679807        0.137358         2.83308    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66663771     iterations=    26 aa    -0.567059       -0.983048        -2.09268    
guidesymopt> BEST orientation guidesym value     -20.66663771     for aa     -1.542716620         1.609084712        0.1576669716     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0692440     RMS=    0.6930416415E-02
guidesymcheck> mean and sd:         0.4176758840        0.3016095226 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4335983263        0.3161709350 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40263 E=    -119.910724824604     steps=  108 RMS= 0.63371E-02 Markov E=    -121.069243966063     t=     2446.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40264 E=    -120.863413149297     steps=  116 RMS= 0.62802E-02 Markov E=    -121.069243966063     t=     2446.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40265 E=    -119.532376427340     steps=  138 RMS= 0.66844E-02 Markov E=    -121.069243966063     t=     2446.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40266 E=    -120.148972109386     steps=   62 RMS= 0.55023E-02 Markov E=    -121.069243966063     t=     2446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40267 E=    -120.668799237412     steps=   61 RMS= 0.54416E-02 Markov E=    -121.069243966063     t=     2446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40268 E=    -120.616238473549     steps=   97 RMS= 0.79106E-02 Markov E=    -121.069243966063     t=     2446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40269 E=    -120.354816253577     steps=   86 RMS= 0.71750E-02 Markov E=    -121.069243966063     t=     2447.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40270 E=    -118.476636508876     steps=  112 RMS= 0.71168E-02 Markov E=    -121.069243966063     t=     2447.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40271 E=    -119.481282420760     steps=   78 RMS= 0.63526E-02 Markov E=    -121.069243966063     t=     2447.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40272 E=    -119.788322377418     steps=  103 RMS= 0.79616E-02 Markov E=    -121.069243966063     t=     2447.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40273 E=    -120.112385825057     steps=  111 RMS= 0.66293E-02 Markov E=    -121.069243966063     t=     2447.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40274 E=    -120.163789973059     steps=   93 RMS= 0.78073E-02 Markov E=    -121.069243966063     t=     2447.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40275 E=    -120.643017464327     steps=   97 RMS= 0.60258E-02 Markov E=    -121.069243966063     t=     2447.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40276 E=    -119.765967919999     steps=  110 RMS= 0.52989E-02 Markov E=    -121.069243966063     t=     2447.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40277 E=    -117.831589696313     steps=  110 RMS= 0.75052E-02 Markov E=    -121.069243966063     t=     2447.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40278 E=    -120.119299437930     steps=   83 RMS= 0.67698E-02 Markov E=    -121.069243966063     t=     2447.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40279 E=    -121.172782000134     steps=   98 RMS= 0.73843E-02 Markov E=    -121.069243966063     t=     2447.6
guidesymopt> initial guidesym value for identity orientation=    -19.91951026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77114296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57839616     iterations=    20 aa     -1.11852        0.508572E-01    -1.37087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77114296     iterations=    21 aa     0.964322       -0.250054         1.30290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08448998     iterations=     7 aa    -0.584860        -1.42239       -0.534027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50581479     iterations=    31 aa     0.505577        -2.38065         1.04676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71039498     iterations=     8 aa    -0.256100        0.937777       -0.929805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93326347     iterations=    15 aa    -0.627810        0.548456E-01    0.662018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13628883     iterations=    10 aa     -2.88805       -0.237307        0.675992    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77114296     iterations=    12 aa      1.04263       -0.720885E-01     1.63841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97026209     iterations=    13 aa     0.775119E-01   -0.685307E-01    0.116028E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87571811     iterations=    12 aa    -0.205871        0.632984         1.30812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71039498     iterations=    15 aa    -0.483548        0.808284       -0.427171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57839616     iterations=    11 aa      2.17549        0.295559       -0.672884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93326347     iterations=    12 aa    -0.599194        0.163073        0.316613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99714863     iterations=    18 aa     0.860452E-02    -2.12168       -0.369977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79433314     iterations=    14 aa    -0.713506        -1.85397         1.06287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86105568     iterations=    10 aa     -1.42205        0.736232       -0.502838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01779966     iterations=    15 aa      2.43963         1.98806        0.871400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71039498     iterations=     8 aa     0.912782        -2.04004       -0.385496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71039498     iterations=    11 aa     0.965686E-01    -2.32661       -0.781576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99714863     iterations=    11 aa    -0.629895        0.851076        0.588004    
guidesymopt> BEST orientation guidesym value     -20.77114296     for aa      1.150301259        0.6860304079         2.694550259     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1727820     RMS=    0.7384274993E-02
guidesymcheck> mean and sd:         0.4705439731        0.3987670810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7465554858        1.7465554858       -3.7929204648
guidesymcheck> mean and sd:         0.4641998395        0.4011739629 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0486913513        3.7952468371       -3.7929204648
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40280 E=    -119.575542073431     steps=  105 RMS= 0.66357E-02 Markov E=    -121.172782000134     t=     2447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40281 E=    -121.172942584731     steps=   73 RMS= 0.52605E-02 Markov E=    -121.172782000134     t=     2447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40282 E=    -120.936985228688     steps=   58 RMS= 0.68870E-02 Markov E=    -121.172942584731     t=     2447.7
guidesymopt> initial guidesym value for identity orientation=    -19.82739781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36724120    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44106660     iterations=    13 aa     0.206602         2.26759        0.869964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94650646     iterations=     7 aa     0.189237E-01    -2.61066       -0.390552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81945890     iterations=    10 aa      2.63761         1.32075       -0.654534E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92792773     iterations=    11 aa     -2.68724        -1.46739       -0.257339E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70940736     iterations=    12 aa     -1.52759       -0.306852        -1.37728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31347687     iterations=    12 aa     0.355874       -0.981508         2.06801    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60025217     iterations=    12 aa    -0.976225       -0.883911        -2.63054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81945890     iterations=     7 aa    -0.212995        0.173279        -2.73753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83423054     iterations=    18 aa     0.924622       -0.269271E-01    -2.26147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83423054     iterations=    19 aa    -0.787034        0.589408         2.50976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94761499     iterations=     7 aa     -2.59546       -0.883501        -1.58847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06746280     iterations=    10 aa     -1.54735         1.06988         1.46778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44106660     iterations=    17 aa    -0.978734         2.32592         1.31734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91152652     iterations=     9 aa     0.926469E-01    0.724268         1.70129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58696874     iterations=    10 aa    -0.612947        0.730190       -0.136409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44106660     iterations=    10 aa      1.62503         1.39020       -0.149178E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36724120     iterations=    17 aa      1.03210        -1.05284        -2.80356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36724120     iterations=    17 aa     -2.03645       -0.854376       -0.444606    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58696874     iterations=    13 aa     -1.06109       -0.278001E-01     1.51107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79793098     iterations=    13 aa    -0.517835         1.17777        -1.35119    
guidesymopt> BEST orientation guidesym value     -20.60025217     for aa    -0.9762249991       -0.8839105763        -2.630535513     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9369852     RMS=    0.6887035342E-02
guidesymcheck> mean and sd:         0.4797327842        0.3809496633 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4676001115        0.3853471273 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0170662934        3.5450146387       -3.7346370452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40283 E=    -121.172193682463     steps=   58 RMS= 0.78728E-02 Markov E=    -120.936985228688     t=     2447.8
guidesymopt> initial guidesym value for identity orientation=    -19.92877426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38058514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81610224     iterations=     8 aa      1.71706       -0.954764        -1.28867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80219641     iterations=     9 aa     -1.92659        0.153549        0.284001    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42072803     iterations=    15 aa     0.498437       -0.844980       -0.743115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04719009     iterations=     9 aa     -1.56788         1.04215         1.52779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80219641     iterations=    10 aa     -1.34591        -1.87659         1.52538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98845497     iterations=    15 aa     -1.27028        0.149868         2.01899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86484666     iterations=     7 aa     0.273570        0.559064       -0.176391    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55910241     iterations=    13 aa    -0.680890         2.33246         1.25413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04719009     iterations=     7 aa    -0.382206         1.60103        0.436186    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77672885     iterations=    10 aa      1.14249        0.385641         2.33381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38058514     iterations=    10 aa     0.731535       -0.921722         2.65878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81610224     iterations=     6 aa     0.456485        -1.79655         2.21760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04719009     iterations=     9 aa    -0.589012         1.55811        0.629166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74913738     iterations=     9 aa      2.18149        0.579142         1.85311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67552289     iterations=     9 aa    -0.792557        0.509305        0.426820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55910241     iterations=    11 aa      2.26020       -0.446368        -1.02312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48937051     iterations=    17 aa    -0.137904         1.07348         1.68729    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77672885     iterations=    16 aa    -0.463793         2.21064       -0.442676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97771753     iterations=     7 aa    -0.172378         1.15604         1.06634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98036924     iterations=     7 aa    -0.410710        -1.89853         1.92901    
guidesymopt> BEST orientation guidesym value     -20.77672885     for aa    -0.4637930700         2.210638508       -0.4426756976     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1721937     RMS=    0.7872804071E-02
guidesymcheck> mean and sd:         0.4633702167        0.3985807556 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.0071712653        2.0071712653       -3.7989381978
guidesymcheck> mean and sd:         0.4696169444        0.3976398513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7118636562        3.7190349215       -3.7989381978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40284 E=    -120.636469756205     steps=  120 RMS= 0.63572E-02 Markov E=    -121.172193682463     t=     2447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40285 E=    -121.173318608358     steps=   60 RMS= 0.49431E-02 Markov E=    -121.172193682463     t=     2447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40286 E=    -119.715102632602     steps=  116 RMS= 0.50458E-02 Markov E=    -121.173318608358     t=     2448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40287 E=    -121.173078024832     steps=   52 RMS= 0.74342E-02 Markov E=    -121.173318608358     t=     2448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40288 E=    -119.681199963792     steps=  113 RMS= 0.67178E-02 Markov E=    -121.173078024832     t=     2448.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40289 E=    -120.063101403960     steps=   75 RMS= 0.70403E-02 Markov E=    -121.173078024832     t=     2448.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40290 E=    -120.035398497390     steps=   85 RMS= 0.75378E-02 Markov E=    -121.173078024832     t=     2448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40291 E=    -120.936782489257     steps=   74 RMS= 0.73392E-02 Markov E=    -121.173078024832     t=     2448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40292 E=    -120.219187874870     steps=   91 RMS= 0.69457E-02 Markov E=    -121.173078024832     t=     2448.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40293 E=    -120.324864521543     steps=   64 RMS= 0.75287E-02 Markov E=    -121.173078024832     t=     2448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40294 E=    -119.920665353302     steps=   98 RMS= 0.76940E-02 Markov E=    -121.173078024832     t=     2448.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40295 E=    -119.482044536682     steps=  178 RMS= 0.60165E-02 Markov E=    -121.173078024832     t=     2448.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40296 E=    -119.962854233135     steps=   88 RMS= 0.66914E-02 Markov E=    -121.173078024832     t=     2448.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40297 E=    -121.171880385189     steps=   91 RMS= 0.75883E-02 Markov E=    -121.173078024832     t=     2448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40298 E=    -119.935948158153     steps=   85 RMS= 0.68495E-02 Markov E=    -121.171880385189     t=     2448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40299 E=    -120.419140343806     steps=  132 RMS= 0.57847E-02 Markov E=    -121.171880385189     t=     2448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40300 E=    -120.998640060253     steps=   77 RMS= 0.59978E-02 Markov E=    -121.171880385189     t=     2448.7
guidesymopt> initial guidesym value for identity orientation=    -19.82940136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66095262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58905223     iterations=    16 aa    -0.951405       -0.423567       -0.500827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17945795     iterations=    14 aa    -0.152700         2.68069       -0.197917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81630331     iterations=    13 aa      1.70385        0.686315E-01     1.04040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05291297     iterations=    12 aa    -0.656134       -0.169913         1.27339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15351271     iterations=     8 aa     -1.78323        -2.16055       -0.751154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58905223     iterations=    11 aa     0.459050         2.16798        0.776072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18730695     iterations=    12 aa     -1.92233       -0.353494        -1.94582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98744589     iterations=    12 aa      2.23273         1.87950       -0.668063E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43764801     iterations=    14 aa      1.99697        -1.98048         1.38961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01381549     iterations=     7 aa     0.433304         1.00484       -0.621301E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67917622     iterations=    12 aa     -1.08990         1.94815       -0.101412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66095262     iterations=    17 aa    -0.994039        0.163417         1.13865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96580392     iterations=    18 aa    -0.647799        -2.22998         1.29848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66095262     iterations=    12 aa     0.283412        -2.27682       -0.726760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86004254     iterations=    13 aa     0.476015       -0.788698         1.17660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78688993     iterations=    12 aa     0.860653       -0.694677         1.41140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58905223     iterations=    13 aa      1.72544         1.22091       -0.936756E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58905223     iterations=     9 aa    -0.613883       -0.838040        0.444386    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86004254     iterations=     8 aa      2.52518        0.685809        -1.13308    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67917622     iterations=    10 aa     0.751709       -0.544308        0.633735    
guidesymopt> BEST orientation guidesym value     -20.67917622     for aa     0.7517086935       -0.5443081560        0.6337345942     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9986401     RMS=    0.5997757156E-02
guidesymcheck> mean and sd:         0.4789686784        0.3934669875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.7443982917        1.7443982917       -3.7760564426
guidesymcheck> mean and sd:         0.4551824802        0.3724693281 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6104667017        2.7909938623       -3.6706997467
      32        1.6605135741        2.0482436478       -3.3012567461
guidesymcheck> suggest replacing atom       32 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40301 E=     -119.4843709707 steps=   98 RMS= 0.69408E-02                               t=     2448.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40302 E=     -120.3024652981 steps=   94 RMS= 0.68937E-02                               t=     2448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40303 E=    -119.156624694178     steps=  158 RMS= 0.62064E-02 Markov E=    -120.998640060253     t=     2449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40304 E=    -120.505272004555     steps=   81 RMS= 0.68197E-02 Markov E=    -120.998640060253     t=     2449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40305 E=    -119.229550434006     steps=   76 RMS= 0.73850E-02 Markov E=    -120.998640060253     t=     2449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40306 E=    -120.487326540735     steps=   72 RMS= 0.62862E-02 Markov E=    -120.998640060253     t=     2449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40307 E=    -120.809848723425     steps=   76 RMS= 0.75806E-02 Markov E=    -120.998640060253     t=     2449.2
guidesymopt> initial guidesym value for identity orientation=    -19.89340316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71190844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22488477     iterations=    11 aa      1.52179        0.284793E-01   -0.100080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21798529     iterations=     9 aa    -0.514144       -0.362360        -2.58762    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88108369     iterations=     7 aa      1.18507        0.699906        -1.44874    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71190844     iterations=    21 aa    -0.515579        0.819555       -0.422513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89498490     iterations=    31 aa     -2.94761       -0.221855         1.34517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01479835     iterations=    16 aa      1.29625         1.26223         2.53372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15402421     iterations=    11 aa    -0.980143         2.36560        -1.54494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52642405     iterations=    11 aa     -2.41287        0.216371       -0.890202    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71190844     iterations=    24 aa     0.609490         1.10609        -2.33285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52642405     iterations=    22 aa      2.34905        -1.77712         1.39664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08904301     iterations=    12 aa    -0.271190         1.14168        0.649342E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14859341     iterations=     7 aa     -1.96001         1.57166         1.48934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52642405     iterations=     8 aa     -2.04005        -1.00190       -0.351790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01419612     iterations=     8 aa     -1.05267        -1.38583         1.99442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24112481     iterations=     7 aa     -1.13700         2.50645       -0.207086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68766048     iterations=    15 aa     0.963686         1.91469        0.454182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70854218     iterations=     7 aa     -2.43296        -1.13470         1.28986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68766048     iterations=    16 aa      2.25771       -0.233075       -0.944926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70854218     iterations=     7 aa     -2.07099        0.976555        0.543715    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71190844     iterations=    16 aa     0.193723         1.09787        -1.76021    
guidesymopt> BEST orientation guidesym value     -20.71190844     for aa    -0.2356299325E-01     1.054321489        -1.407355703     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8098487     RMS=    0.7580587600E-02
guidesymcheck> mean and sd:         0.4491294662        0.3404136588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5239367090        1.5239367090       -2.8403305194
guidesymcheck> mean and sd:         0.4558839567        0.3715670519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.0787138994        2.2365541804       -3.3222882472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40308 E=    -120.820474672953     steps=  161 RMS= 0.62320E-02 Markov E=    -120.809848723425     t=     2449.3
guidesymopt> initial guidesym value for identity orientation=    -20.23128873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69409320    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70651805     iterations=     8 aa    -0.704747E-01    -2.35780        0.788220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35598145     iterations=     8 aa     0.528110         1.55359       -0.358290    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70651805     iterations=    21 aa      3.06280        -1.03319         1.42131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16998221     iterations=     7 aa     -1.60702        0.290441        0.608503E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77221683     iterations=    12 aa    -0.568561         2.15089       -0.482374    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70651805     iterations=    14 aa     0.873386        0.337946       -0.780991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39295103     iterations=    13 aa      2.37841        0.568100       -0.484348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70651805     iterations=    15 aa     0.542397        0.735308        0.270369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39295103     iterations=     8 aa    -0.846439        0.850873E-01    -1.62644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12957383     iterations=    18 aa     -1.78938        -1.51229       -0.502262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09891076     iterations=    13 aa     0.810614       -0.440029       -0.500559    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77221683     iterations=    13 aa      1.02895       -0.163512         1.32836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70651805     iterations=    11 aa     0.737728        0.540028       -0.293698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35598145     iterations=    15 aa    -0.967623         1.44072         1.03666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16998221     iterations=    21 aa     0.771318        -1.49333        -1.37317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35598145     iterations=    14 aa     -1.11043        -1.16554        -1.05562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39295103     iterations=    10 aa    -0.672904       -0.359058       -0.510598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22806635     iterations=     8 aa     -2.99394        0.308939         1.51920    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77221683     iterations=    12 aa     0.232558       -0.962250       -0.830972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96302801     iterations=    11 aa      1.38560        -1.17926         1.00416    
guidesymopt> BEST orientation guidesym value     -20.77221683     for aa    -0.5685609486         2.150892470       -0.4823744298     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8204747     RMS=    0.6231975528E-02
guidesymcheck> mean and sd:         0.4634552249        0.3547133520 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5801787847        1.5801787847       -3.7768992222
      15        1.5877994008        1.5877994008       -2.1497592534
guidesymcheck> suggest replacing atom       15 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40309 E=     -120.4851881717 steps=   78 RMS= 0.56164E-02                               t=     2449.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40310 E=     -119.8979501164 steps=   84 RMS= 0.72561E-02                               t=     2449.4
guidesymcheck> mean and sd:         0.4503873280        0.3313657920 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.4874560294        1.5461012058       -3.5458519009
      20        1.4942182940        1.5436857513       -3.6355640350
guidesymcheck> suggest replacing atom       20 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40311 E=     -119.9277969641 steps=  131 RMS= 0.52824E-02                               t=     2449.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40312 E=     -120.1376595123 steps=  107 RMS= 0.67784E-02                               t=     2449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40313 E=    -120.190500477685     steps=  112 RMS= 0.75731E-02 Markov E=    -120.820474672953     t=     2449.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40314 E=    -119.201510544275     steps=   85 RMS= 0.65155E-02 Markov E=    -120.820474672953     t=     2449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40315 E=    -120.509143015065     steps=  112 RMS= 0.67058E-02 Markov E=    -120.820474672953     t=     2449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40316 E=    -119.467463629099     steps=  134 RMS= 0.50856E-02 Markov E=    -120.820474672953     t=     2449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40317 E=    -120.502926215098     steps=  106 RMS= 0.77816E-02 Markov E=    -120.820474672953     t=     2449.9
guidesymopt> initial guidesym value for identity orientation=    -20.24697639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10952682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53295660     iterations=     7 aa     -1.09454         2.34084        0.841713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17634532     iterations=     8 aa      1.45321         1.59680         1.01768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53295660     iterations=    11 aa     0.345601       -0.800209         1.76687    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17571911     iterations=     9 aa     0.364796       -0.921317       -0.996899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18020693     iterations=     8 aa      2.88309       -0.800034        0.254895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10952682     iterations=     9 aa    -0.268201        0.969405        -1.00303    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42977040     iterations=    14 aa    -0.331241        -3.19029        0.139579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38975338     iterations=     7 aa     0.855584         1.46042       -0.757643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04750201     iterations=     8 aa      1.94094        -2.23575        0.780056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38975338     iterations=    11 aa      1.21668         1.27109        -1.10094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10952682     iterations=    10 aa    -0.992905        -1.06008         2.79063    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17571911     iterations=    16 aa     0.890999       -0.351182        0.512259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62638973     iterations=    21 aa      1.02922         1.85359        0.276770    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17571911     iterations=    21 aa    -0.956179        -1.12371        -2.87844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53295660     iterations=     9 aa     -1.05312         2.35232        0.829795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42977040     iterations=    14 aa      1.69526         2.61347       -0.169589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68794679     iterations=    14 aa     -1.16494         2.91756        -1.53301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07159935     iterations=    11 aa     0.495815        -1.47368        0.263107E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31289381     iterations=    12 aa     0.691323        0.508225        -2.75016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17634532     iterations=    10 aa      1.82058        0.938710        0.591693    
guidesymopt> BEST orientation guidesym value     -21.17571911     for aa    -0.9561787639        -1.123713931        -2.878442070     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5029262     RMS=    0.7781591308E-02
guidesymcheck> mean and sd:         0.3763593487        0.3587099957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.7211032646        1.7211032646       -3.4703637837
      32        1.9304512955        1.9304512955       -3.7407528990
guidesymcheck> suggest replacing atom       32 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40318 E=     -120.8456232209 steps=  164 RMS= 0.60826E-02                               t=     2450.0
guidesymcheck> suggest replacing atom       31 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40319 E=     -119.4366157214 steps=  128 RMS= 0.75912E-02                               t=     2450.1
guidesymcheck> mean and sd:         0.3756632664        0.3376398031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8894069042        3.8198581997       -3.5990107379
guidesymcheck> new minimum improves the energy from     -120.5029262     to     -120.8456232    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40320 E=    -120.195314463389     steps=  108 RMS= 0.58620E-02 Markov E=    -120.845623220933     t=     2450.1
guidesymopt> initial guidesym value for identity orientation=    -20.10564802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74535958    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13418733     iterations=     7 aa     0.884436        0.848568         1.57153    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99516187     iterations=     8 aa     -1.43369        -2.50662         1.50186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94384433     iterations=    10 aa     0.250752         1.10454       -0.118105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73101292     iterations=    14 aa     0.132602         1.02752         1.26607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73101292     iterations=     9 aa     0.490986        0.840719        0.534531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73862598     iterations=    17 aa      2.25251       -0.652231        -1.13571    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13418733     iterations=    20 aa     -2.02255        0.377326       -0.812072E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74535958     iterations=    12 aa     0.494201         1.21581        -2.48927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30252162     iterations=     8 aa     0.375338         2.98936       -0.207456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74535958     iterations=    12 aa      2.14957         1.19240         1.12190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74535958     iterations=    17 aa    -0.958790        0.190628        0.689998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95364579     iterations=    11 aa     -1.48598        -1.57462        -1.83529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26039391     iterations=     7 aa     0.169562       -0.933173E-01     2.82765    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99516187     iterations=     8 aa     0.481223       -0.868345       -0.777591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99105769     iterations=    10 aa      1.16368        -1.25373        -1.27469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73101292     iterations=    13 aa     -1.95456        -1.00553       -0.313145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18587656     iterations=    10 aa    -0.550553E-01     1.46258         2.19959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73862598     iterations=    12 aa    -0.681805       -0.788677        0.238288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96587031     iterations=     9 aa     0.481256        0.235974       -0.891848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18587656     iterations=     6 aa      1.02680        0.483983        0.187900    
guidesymopt> BEST orientation guidesym value     -20.99516187     for aa     0.4812230348       -0.8683450243       -0.7775907043     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8456232     RMS=    0.5861966542E-02
guidesymcheck> mean and sd:         0.3907381238        0.3528665086 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.5725877377        1.5725877377       -3.2711206015
      31        1.5956344235        1.5956344235       -3.5135474595
guidesymcheck> suggest replacing atom       31 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40321 E=     -119.9817085920 steps=   61 RMS= 0.55880E-02                               t=     2450.2
guidesymcheck> suggest replacing atom       47 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40322 E=     -119.6388575045 steps=   62 RMS= 0.58633E-02                               t=     2450.2
guidesymcheck> mean and sd:         0.3869519217        0.3325729951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5592693704        3.1549037939       -3.6763053443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40323 E=    -119.872232282123     steps=   64 RMS= 0.58986E-02 Markov E=    -120.845623220933     t=     2450.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40324 E=    -120.270022887751     steps=  129 RMS= 0.70777E-02 Markov E=    -120.845623220933     t=     2450.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40325 E=    -120.566775784068     steps=   89 RMS= 0.51180E-02 Markov E=    -120.845623220933     t=     2450.4
guidesymopt> initial guidesym value for identity orientation=    -20.20237316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90374420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86028439     iterations=    13 aa      2.23939        -1.77697         1.52538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88105218     iterations=    14 aa      1.86081         1.97246         1.30136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90374420     iterations=    12 aa    -0.164293         2.27905         1.00874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88105218     iterations=     9 aa      2.09331       -0.822256        0.247245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40240647     iterations=     8 aa     -1.46416       -0.996867        -1.33898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36246714     iterations=    10 aa    -0.147773        0.103146        -2.83347    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25350956     iterations=    10 aa      1.05908        0.439894         1.88701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88105218     iterations=     7 aa      2.25440       -0.354074        0.478898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21800020     iterations=     7 aa    -0.405065       -0.238507       -0.347319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88105218     iterations=    15 aa      2.33007        0.111868        0.686143    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25350956     iterations=    14 aa     0.328052E-01    -1.09589        -1.63590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17960028     iterations=    12 aa     0.503009        -1.15694         2.79501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89509378     iterations=    15 aa    -0.157124        0.991421         1.80466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35860315     iterations=     8 aa     0.305358E-01     2.37937        -1.53832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89509378     iterations=    11 aa     -2.35508       -0.276408       -0.650125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35860315     iterations=     8 aa      1.18148       -0.137226        0.309331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88105218     iterations=     9 aa      2.26654        0.992657         1.02104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36246714     iterations=     8 aa    -0.113283       -0.592786E-01   -0.654749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24473529     iterations=     8 aa     -1.18623         1.36015        -1.34173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88105218     iterations=    20 aa    -0.620928        0.666578       -0.406071    
guidesymopt> BEST orientation guidesym value     -21.25350956     for aa      1.059080524        0.4398939945         1.887006082     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5667758     RMS=    0.5118047819E-02
guidesymcheck> mean and sd:         0.3924935699        0.3634080509 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3888198423        0.3617065483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40326 E=    -119.472498232824     steps=  107 RMS= 0.71674E-02 Markov E=    -120.566775784068     t=     2450.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40327 E=    -120.116378213356     steps=  117 RMS= 0.75669E-02 Markov E=    -120.566775784068     t=     2450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40328 E=    -119.207863144182     steps=  123 RMS= 0.72383E-02 Markov E=    -120.566775784068     t=     2450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40329 E=    -120.321783431740     steps=   77 RMS= 0.77628E-02 Markov E=    -120.566775784068     t=     2450.7
guidesymopt> initial guidesym value for identity orientation=    -20.35321171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00707333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89378537     iterations=    11 aa      1.08930        0.120561        -1.23903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89378537     iterations=    16 aa     -2.24622       -0.125926       -0.844981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48225421     iterations=     8 aa    -0.347742        0.984795         1.43126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85168709     iterations=    11 aa     0.558882         1.18274        -2.51620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23252983     iterations=    13 aa      1.20304        -1.56069         1.13796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32689403     iterations=    12 aa      2.35207        0.123905       -0.352317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85168709     iterations=     7 aa      2.10581       -0.686406        0.333348    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03682499     iterations=    21 aa    -0.343930         2.29969         1.08695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26880040     iterations=     7 aa     -1.99477        0.330346       -0.633858    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03682499     iterations=    13 aa      2.22637        -1.01476        -1.29256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89378537     iterations=    23 aa     0.819712        0.611010       -0.279073    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03682499     iterations=    13 aa     -1.17919        0.300309        -1.80442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23887482     iterations=     7 aa     -1.02418       -0.896628       -0.676748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37494387     iterations=    11 aa     0.854384        -3.03964       -0.634334E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30751149     iterations=    11 aa     -1.50368        -2.54177        0.912458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85168709     iterations=    17 aa     -2.56730        -1.76921        -1.49799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40845508     iterations=     7 aa      1.50769       -0.480683       -0.501037    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03682499     iterations=    15 aa    -0.953329       -0.446623       -0.580451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37494387     iterations=    10 aa     -2.68148        -1.71835        0.644705E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29814094     iterations=    11 aa     -1.56127       -0.182710       -0.744429    
guidesymopt> BEST orientation guidesym value     -21.03682499     for aa    -0.9533294317       -0.4466225077       -0.5804511545     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3217834     RMS=    0.7762846172E-02
guidesymcheck> mean and sd:         0.4323794824        0.3122890441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5778195230        1.5778195230       -3.6942906038
guidesymcheck> mean and sd:         0.4291672875        0.3029084289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6491937961        1.8484665694       -3.4270667812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40330 E=    -120.544713917817     steps=   93 RMS= 0.67489E-02 Markov E=    -120.321783431740     t=     2450.8
guidesymopt> initial guidesym value for identity orientation=    -20.46481167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19689527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45227133     iterations=    13 aa      1.98116       -0.586812        -1.30879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19689527     iterations=    11 aa    -0.888184       -0.486631       -0.459577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67428509     iterations=    16 aa     -1.53249        -1.40305       -0.891718E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19689527     iterations=    17 aa      2.18746        -1.29234        -1.33671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68991740     iterations=    16 aa      2.34482       -0.104067        0.612191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68991740     iterations=    28 aa    -0.973421        -2.47904        -1.19912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68991740     iterations=     7 aa      1.41715        -1.79137       -0.277592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41473915     iterations=    21 aa     0.109179       -0.693884         1.20860    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19689527     iterations=     8 aa      1.93144        0.962374       -0.338653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43520571     iterations=    13 aa     0.386479E-01     2.41223         1.36787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67428509     iterations=    18 aa     -1.78713        -1.08919       -0.325267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13221390     iterations=     9 aa    -0.195459         1.74040        -2.08755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41473915     iterations=     8 aa     0.333001       -0.682425         1.77673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67428509     iterations=    23 aa    -0.978365        -1.85060        0.329342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67428509     iterations=    17 aa     -1.25903        -1.65456        0.129762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58924325     iterations=    16 aa    -0.427828        -2.22532       -0.894923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48852771     iterations=     9 aa     0.298542       -0.532475       -0.963064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58924325     iterations=    10 aa    -0.967997        0.449277        0.984287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50103185     iterations=    22 aa      3.09341       -0.197092       -0.727212E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58924325     iterations=    13 aa    -0.356331        0.964987       -0.438883    
guidesymopt> BEST orientation guidesym value     -21.19689527     for aa      2.187464008        -1.292341555        -1.336712671     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5447139     RMS=    0.6748949195E-02
guidesymcheck> mean and sd:         0.3982207629        0.3009151984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6347836427        1.6347836427       -3.3072991243
guidesymcheck> mean and sd:         0.4062064984        0.2833583961 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.2638321163        1.4131053610       -3.6679064211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40331 E=    -120.021170331610     steps=   82 RMS= 0.78072E-02 Markov E=    -120.544713917817     t=     2450.9
guidesymopt> initial guidesym value for identity orientation=    -20.40847294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81078114    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88110427     iterations=    10 aa     -2.10137        -1.49981         1.41373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48203160     iterations=    15 aa    -0.435473E-01    0.124611        -2.78164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59863384     iterations=    17 aa    -0.675316        -1.12466         2.99058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41902599     iterations=    10 aa      2.04564        -1.71143       -0.943050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48203160     iterations=    10 aa      1.44187        -2.75419       -0.137593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15470536     iterations=     9 aa     0.161992        0.536778         1.19025    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88110427     iterations=    12 aa      1.05874         1.07106         2.69170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23443248     iterations=    13 aa      1.18482         1.15627         1.60443    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15977563     iterations=    12 aa    -0.895894       -0.475972       -0.535735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81078114     iterations=    16 aa     -2.07201        0.941830        0.578470E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50883045     iterations=     5 aa     0.996752         2.73562       -0.795813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81228255     iterations=    16 aa      1.23907       -0.262501        -1.84284    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15977563     iterations=    17 aa     0.190124         2.24776        0.799608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81228255     iterations=    10 aa     -2.15015       -0.345124       -0.800060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24576947     iterations=    10 aa    -0.286847         1.27019        0.215903    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15977563     iterations=    31 aa      1.01564        -1.08270         2.71299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48203160     iterations=     9 aa    -0.794570E-01    0.715127E-01    -1.77938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52402973     iterations=    12 aa    -0.721298        0.730756        0.327716    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34361936     iterations=     9 aa     0.141709        -1.40409       -0.362579    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15977563     iterations=     8 aa    -0.919773       -0.438251       -0.615440    
guidesymopt> BEST orientation guidesym value     -21.15977563     for aa      1.015643148        -1.082699058         2.712991101     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0211703     RMS=    0.7807228124E-02
guidesymcheck> mean and sd:         0.4135369654        0.2962409782 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3613739238        1.3613739238       -3.6398031528
guidesymcheck> mean and sd:         0.3999637907        0.2846728565 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.2680551170        1.3636564966       -3.4947297116
      20        1.2946241259        1.4280942391       -3.4977384934
guidesymcheck> suggest replacing atom       20 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40332 E=     -120.1780475015 steps=   81 RMS= 0.79928E-02                               t=     2451.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40333 E=     -118.7416378783 steps=  102 RMS= 0.77848E-02                               t=     2451.0
guidesymcheck> new minimum improves the energy from     -120.0211703     to     -120.1780475    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40334 E=    -120.018795383949     steps=  173 RMS= 0.69049E-02 Markov E=    -120.178047501480     t=     2451.1
guidesymopt> initial guidesym value for identity orientation=    -20.28302103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31229523    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56712698     iterations=    23 aa     -2.39653        0.974283        -1.11888    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56712698     iterations=    10 aa     -1.76688        -1.42505       -0.123355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26412849     iterations=    12 aa     -2.28685         1.74296        0.215664E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31229523     iterations=    10 aa     -2.10736         2.40819        0.287666E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56712698     iterations=    12 aa     0.462751        0.750311        0.416904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30850677     iterations=    21 aa    -0.760985E-01    0.248155         2.49555    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90371151     iterations=    11 aa     0.124462         2.22671        0.875380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19630585     iterations=     7 aa    -0.111693        0.513961         2.28974    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90371151     iterations=    14 aa    -0.961079       -0.449532       -0.591176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52519357     iterations=    19 aa     0.788084        -2.23283       -0.604925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26412849     iterations=    12 aa     0.295903        0.213202         2.64241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52519357     iterations=    15 aa     -1.16685        -2.46304        -1.21499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41410417     iterations=    10 aa    -0.556227        0.928831        0.515073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56878094     iterations=    11 aa     0.922061E-01     1.09675        -1.24845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56878094     iterations=    15 aa    -0.375787        -2.22779       -0.883678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20754156     iterations=     9 aa     -1.57307         2.52024        0.723005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31229523     iterations=    12 aa    -0.238961E-01    0.612494E-01    -1.28862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26412849     iterations=    10 aa     0.292418        0.233159         2.73866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66159388     iterations=     9 aa     0.101787        -1.05303        -1.68526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54514401     iterations=     7 aa    -0.399913         1.59621        0.696045    
guidesymopt> BEST orientation guidesym value     -20.90371151     for aa    -0.9610788679       -0.4495323797       -0.5911757659     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1780475     RMS=    0.6904940394E-02
guidesymcheck> mean and sd:         0.4328040233        0.3267043697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4480636468        1.4480636468       -3.4183517409
guidesymcheck> mean and sd:         0.4738562066        0.4086505000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0143317620        2.8917368558       -3.1836404544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40335 E=    -120.266071726786     steps=  129 RMS= 0.59373E-02 Markov E=    -120.178047501480     t=     2451.2
guidesymopt> initial guidesym value for identity orientation=    -20.25466161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86614110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32124584     iterations=     8 aa      2.27257        -1.77041       -0.112234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42556107     iterations=     9 aa      2.21173       -0.566457         1.56701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85610459     iterations=     9 aa    -0.949086       -0.117253        -1.12525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77172091     iterations=     9 aa      2.13842       -0.556460        0.837349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42556107     iterations=    10 aa     0.107542E-01     1.25362       -0.137211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59783015     iterations=     9 aa     -2.21872       -0.555839       -0.707538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55969412     iterations=    15 aa     -1.78824        0.361436        0.164378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68638001     iterations=    14 aa    -0.938061        -1.80126        0.377613    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52863527     iterations=    10 aa     0.613066        -2.27978       -0.913976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35340364     iterations=     7 aa    -0.652909        -1.47732       -0.874456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76759208     iterations=     8 aa    -0.326719        -1.04948        0.953195    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54789569     iterations=    19 aa     0.586543        -1.46405        0.739930    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86614110     iterations=    12 aa     0.261625       -0.936398        -1.26699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54031206     iterations=    10 aa     -2.19453       -0.833159E-01   -0.534952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54031206     iterations=    14 aa      1.02988        0.310210E-01   -0.864355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31798422     iterations=    12 aa    -0.115225       -0.703405         2.02279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42556107     iterations=    12 aa    -0.789767E-01     1.25002       -0.131267E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59783015     iterations=    19 aa     -1.08302        -1.91285        0.184787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50947925     iterations=     8 aa     -1.93155       -0.143840        -1.89527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59783015     iterations=    12 aa     0.945025        0.321505        -1.03725    
guidesymopt> BEST orientation guidesym value     -20.86614110     for aa     0.2616247271       -0.9363984918        -1.266988092     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2660717     RMS=    0.5937251422E-02
guidesymcheck> mean and sd:         0.4714367019        0.3640709960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4447851699        0.3314586958 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.5324641634        1.6491682638       -3.3255843966
      55        1.6005633558        1.9856788544       -3.7245606843
guidesymcheck> suggest replacing atom       55 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40336 E=     -118.8831216511 steps=   66 RMS= 0.67521E-02                               t=     2451.3
guidesymcheck> suggest replacing atom       17 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40337 E=     -119.5706238797 steps=  106 RMS= 0.77111E-02                               t=     2451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40338 E=    -118.915101122064     steps=   95 RMS= 0.73754E-02 Markov E=    -120.266071726786     t=     2451.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40339 E=    -120.474462844885     steps=   86 RMS= 0.67262E-02 Markov E=    -120.266071726786     t=     2451.4
guidesymopt> initial guidesym value for identity orientation=    -20.21210652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94171537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57560963     iterations=    10 aa    -0.199587         2.14573        -1.55814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37759755     iterations=    18 aa     0.219830        -1.57799        0.590574    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94171537     iterations=    12 aa     0.292709       -0.900299       -0.831334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55128180     iterations=    11 aa      1.21678         1.72511       -0.216135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91642103     iterations=     8 aa     -2.30499       -0.625572        0.957698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18514958     iterations=     7 aa     -1.58015       -0.324992        -2.22073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58375124     iterations=     8 aa     0.785574        0.203463       -0.850661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23300537     iterations=    14 aa     -2.66528         2.02180        0.374069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91642103     iterations=    12 aa     -2.27155       -0.881918         1.05229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55128180     iterations=    13 aa     0.889739       -0.948626         2.11167    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95293360     iterations=     9 aa    -0.975878        0.576098        -2.18427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32451222     iterations=    15 aa     0.951480E-01    0.519097         1.50695    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95293360     iterations=    12 aa     0.976780        -1.05526         2.97230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55770032     iterations=    10 aa      1.43889         1.02964        -1.44052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55322106     iterations=    15 aa    -0.589409        -2.09611        0.378005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37759755     iterations=    13 aa      1.45649        0.905989        -1.19191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38329203     iterations=    12 aa      1.85408        0.152515         2.36341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62592943     iterations=    17 aa     -1.70676        -1.63360        0.321159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55128180     iterations=    10 aa     0.619555         2.01474        0.162941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91642103     iterations=    21 aa     0.978166        0.781871         2.37658    
guidesymopt> BEST orientation guidesym value     -20.95293360     for aa    -0.9758783165        0.5760979766        -2.184270417     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4744628     RMS=    0.6726236417E-02
guidesymcheck> mean and sd:         0.4610773115        0.3716257387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6269990600        1.6269990600       -3.7310157448
guidesymcheck> mean and sd:         0.4592094911        0.3683283154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8493847423        3.2894452591       -3.4303249939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40340 E=    -119.428618334570     steps=  100 RMS= 0.61272E-02 Markov E=    -120.474462844885     t=     2451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40341 E=    -119.884629373107     steps=  101 RMS= 0.79226E-02 Markov E=    -120.474462844885     t=     2451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40342 E=    -119.550381151535     steps=  119 RMS= 0.68812E-02 Markov E=    -120.474462844885     t=     2451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40343 E=    -120.978844340088     steps=   96 RMS= 0.77969E-02 Markov E=    -120.474462844885     t=     2451.7
guidesymopt> initial guidesym value for identity orientation=    -20.10090287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62741941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08239525     iterations=    11 aa     0.443384         1.15912         1.48328    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65531465     iterations=     9 aa     0.769261        -1.08148         2.71794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22723413     iterations=     9 aa     -1.60969        -1.46019         1.11297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63853441     iterations=    14 aa     0.666655         2.41328        -1.06154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05092432     iterations=     7 aa     0.220834        -2.08231        0.463416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60879890     iterations=    10 aa     0.405277       -0.989580       -0.735494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51758630     iterations=     8 aa     0.977810        0.129409E-01    -1.42851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54807749     iterations=    17 aa     -1.35045        0.640372        -2.51547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37712288     iterations=    14 aa     -2.31351       -0.313928         2.37415    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79055704     iterations=     8 aa    -0.905358        0.302231        0.689119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51758630     iterations=    12 aa     0.580164        0.675101        0.145201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22723413     iterations=     8 aa     0.874869         1.05694         1.80183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41532737     iterations=    14 aa     0.902275       -0.965040E-01    -1.08124    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79055704     iterations=    13 aa    -0.206432        0.981002        -1.23283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37712288     iterations=     8 aa    -0.327360        -1.57195       -0.324149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65531465     iterations=    11 aa     -1.44499         2.31583         1.31961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37712288     iterations=     7 aa      1.54249        0.919236        -1.58530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99498206     iterations=     8 aa      2.30772        0.489919        -1.62663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08239525     iterations=    14 aa     0.542057        -1.60969        -2.72780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51758630     iterations=     9 aa     0.904373        0.223542        -1.00652    
guidesymopt> BEST orientation guidesym value     -20.79055704     for aa    -0.9053576541        0.3022305061        0.6891189269     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9788443     RMS=    0.7796901047E-02
guidesymcheck> mean and sd:         0.4898621256        0.4253379237 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        2.0714933306        2.0714933306       -3.2982766344
      31        2.2169384638        2.2169384638       -3.7948916347
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40344 E=     -120.9795660661 steps=   76 RMS= 0.57768E-02                               t=     2451.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40345 E=     -120.1893355400 steps=   63 RMS= 0.48294E-02                               t=     2451.8
guidesymcheck> mean and sd:         0.4628405143        0.3634843680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8260940757        1.9807156172       -3.3606338507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40346 E=    -119.926288046675     steps=   94 RMS= 0.70666E-02 Markov E=    -120.978844340088     t=     2451.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40347 E=    -120.913286527431     steps=   86 RMS= 0.73011E-02 Markov E=    -120.978844340088     t=     2451.9
guidesymopt> initial guidesym value for identity orientation=    -20.11677977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61594474    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61590587     iterations=    17 aa      1.15380        0.204099         1.64081    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61590587     iterations=    18 aa     0.215117        -1.07349        -1.15311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23811366     iterations=    16 aa    -0.342530        -1.51882        -1.00297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27858469     iterations=     8 aa    -0.922394        -2.27769         1.90828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47721069     iterations=    12 aa     0.511359E-01     1.53257       -0.815958E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22033528     iterations=    10 aa    -0.604665         2.13949        0.608227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37274950     iterations=    12 aa     0.992861         1.35211         1.19200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23811366     iterations=    14 aa      1.82940        0.116655         1.90594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47721069     iterations=     8 aa      1.41393        -1.10174         1.34209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55868282     iterations=    20 aa     0.929218        0.252873         1.69799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15804094     iterations=     8 aa     0.984103        -2.12955        0.320730    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61590587     iterations=    21 aa     0.672369       -0.780455       -0.224376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35339743     iterations=     8 aa     -2.59239       -0.650391E-01    0.912740    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61594474     iterations=    22 aa     -2.10472        0.481885        0.476359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32623504     iterations=    13 aa     -1.07963         2.35412        0.854720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47721069     iterations=    12 aa      2.30547       -0.262817        -2.38935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47721069     iterations=     8 aa      1.91257        0.490547        -1.99533    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61590587     iterations=    17 aa     -1.62970         1.34705        0.544927E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01253376     iterations=    18 aa     -1.07971       -0.124272         1.48264    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47721069     iterations=     7 aa     0.623617         1.44287       -0.674453    
guidesymopt> BEST orientation guidesym value     -21.01253376     for aa     -1.079706904       -0.1242718881         1.482644714     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9132865     RMS=    0.7301144788E-02
guidesymcheck> mean and sd:         0.4886828822        0.4819408876 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.9824537114        1.9824537114       -3.3419431795
      31        2.6396642394        2.6396642394       -3.7972968812
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40348 E=     -120.9785015420 steps=   88 RMS= 0.73409E-02                               t=     2452.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40349 E=     -120.1902840493 steps=   64 RMS= 0.78398E-02                               t=     2452.0
guidesymcheck> mean and sd:         0.4361456831        0.3638957658 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7762386369        4.4159028763       -3.8909704055
guidesymcheck> new minimum improves the energy from     -120.9132865     to     -120.9785015    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40350 E=    -119.200970585595     steps=   94 RMS= 0.61236E-02 Markov E=    -120.978501541951     t=     2452.1
guidesymopt> initial guidesym value for identity orientation=    -20.10865885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73879288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14968893     iterations=     7 aa     -1.48798       -0.274595        0.620852    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73879288     iterations=    16 aa    -0.483047         2.27972       -0.650503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14968893     iterations=     9 aa     -1.42277       -0.662974         1.02239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20739639     iterations=    11 aa      1.41471       -0.708480         1.18624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62423917     iterations=     9 aa     0.554098        -2.46148        0.999383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66006654     iterations=    20 aa     -1.04935        0.500934        -2.07618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46094070     iterations=    12 aa     -1.56640        0.489590       -0.742790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17962580     iterations=     9 aa    -0.136073        0.288620       -0.309468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25945937     iterations=     8 aa    -0.170133         1.45952       -0.779344    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73879288     iterations=    16 aa     0.504076       -0.751770       -0.441252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66006654     iterations=    11 aa    -0.594081       -0.738022        0.366185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41523030     iterations=    10 aa      1.99431        0.382992        -2.09481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08992923     iterations=    18 aa     -1.25413        -2.37777       -0.103895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66006654     iterations=    10 aa     0.411579        -1.13025         2.22335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62423917     iterations=    15 aa     0.800317        0.359380       -0.622309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41523030     iterations=     6 aa    -0.677239        -1.51521       -0.698045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66006654     iterations=     8 aa     0.399338E-01     2.36968        0.913345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38013529     iterations=     9 aa    -0.436603        0.844909        -1.31804    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73879288     iterations=     9 aa     0.719685       -0.538091        0.188762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66006654     iterations=     8 aa     0.608054         2.20107        0.662248    
guidesymopt> BEST orientation guidesym value     -20.73879288     for aa    -0.4830465586         2.279715896       -0.6505030666     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9785015     RMS=    0.6123605246E-02
guidesymcheck> mean and sd:         0.4709491369        0.3031395461 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4918094416        0.3337793606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40351 E=    -121.065138183324     steps=   89 RMS= 0.69657E-02 Markov E=    -120.978501541951     t=     2452.2
guidesymopt> initial guidesym value for identity orientation=    -20.26953346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65102536    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75673932     iterations=    18 aa     -1.08418        0.372937        -1.87800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17436666     iterations=    11 aa     -1.78121        -1.24696       -0.809781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69593068     iterations=    10 aa     -2.40583        0.513849E-01   -0.747956    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01483231     iterations=    11 aa      1.40170        0.978136        -3.09619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15150411     iterations=    12 aa     0.826654        0.509962        -2.19504    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01483231     iterations=    13 aa     0.320591         1.15743        -1.99315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32721366     iterations=    19 aa     0.768727        -2.40154        -1.56877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57778333     iterations=    11 aa      2.23788         1.68733        -1.63484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52587175     iterations=    16 aa     0.261227        -1.00720       -0.531605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65102536     iterations=    19 aa     -1.72721        -1.95515         1.43410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60867175     iterations=     9 aa      1.42129        0.601041        0.336784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60867175     iterations=    10 aa     -1.28080         1.31691        -1.47732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52587175     iterations=    16 aa      1.05372       -0.348792         1.27584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49644008     iterations=    11 aa     -2.00942        -1.05581         1.52521    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01483231     iterations=     7 aa    -0.793479        0.590141        0.178515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08104454     iterations=     8 aa     -3.17563        0.281682        0.436116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50414636     iterations=    17 aa     0.487241         2.01332        0.403698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38705674     iterations=     7 aa     -2.49412        0.462107        0.693811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15150411     iterations=     7 aa    -0.902716        0.290652         2.08408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31007444     iterations=    14 aa    -0.452962E-01    0.901241E-02     1.15610    
guidesymopt> BEST orientation guidesym value     -21.01483231     for aa     0.3205907527         1.157434988        -1.993150615     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0651382     RMS=    0.6965749197E-02
guidesymcheck> mean and sd:         0.4715623739        0.4610177788 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.2157397876        2.2157397876       -3.8150514428
      49        2.3236011678        2.3236011678       -3.3446307026
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40352 E=     -120.6901021340 steps=   86 RMS= 0.78953E-02                               t=     2452.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40353 E=     -121.0645426823 steps=   67 RMS= 0.62932E-02                               t=     2452.3
guidesymcheck> mean and sd:         0.4496441631        0.4230330726 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.8677534856        4.0834932732       -3.8149046571
      17        2.1006357865        2.3045937628       -3.3828841055
guidesymcheck> suggest replacing atom       17 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40354 E=     -119.8013002391 steps=   77 RMS= 0.61170E-02                               t=     2452.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40355 E=     -121.0644734520 steps=   62 RMS= 0.73612E-02                               t=     2452.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40356 E=    -119.838345722876     steps=   67 RMS= 0.57876E-02 Markov E=    -121.065138183324     t=     2452.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40357 E=    -120.739448933425     steps=   72 RMS= 0.59001E-02 Markov E=    -121.065138183324     t=     2452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40358 E=    -120.640015635086     steps=  147 RMS= 0.75574E-02 Markov E=    -121.065138183324     t=     2452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40359 E=    -119.606492169123     steps=   82 RMS= 0.63690E-02 Markov E=    -121.065138183324     t=     2452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40360 E=    -119.454452832389     steps=   87 RMS= 0.74172E-02 Markov E=    -121.065138183324     t=     2452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40361 E=    -120.501431245870     steps=   75 RMS= 0.72926E-02 Markov E=    -121.065138183324     t=     2452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40362 E=    -120.436128075342     steps=  157 RMS= 0.66140E-02 Markov E=    -121.065138183324     t=     2452.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40363 E=    -121.064559376768     steps=  102 RMS= 0.69646E-02 Markov E=    -121.065138183324     t=     2452.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40364 E=    -119.617911952323     steps=   93 RMS= 0.67725E-02 Markov E=    -121.064559376768     t=     2452.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40365 E=    -121.054984109137     steps=   66 RMS= 0.75213E-02 Markov E=    -121.064559376768     t=     2452.9
guidesymopt> initial guidesym value for identity orientation=    -20.28348994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74841511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18444671     iterations=    10 aa    -0.859468         1.75677         2.10534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65789009     iterations=     6 aa     -1.50515        0.832891        -1.04981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34444606     iterations=     8 aa      1.08784        0.530764        0.223481    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17784137     iterations=    15 aa     -2.01005        -1.68281       -0.842424    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74841511     iterations=    20 aa      1.74998         2.26831        -1.54498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22225915     iterations=     6 aa      2.11113        -1.84199        0.110863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64372953     iterations=    24 aa      2.24324        0.938179       -0.568755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17209943     iterations=     8 aa     0.198946       -0.124357       -0.416764    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06717374     iterations=     8 aa     0.449997         1.15727        -2.12944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21411940     iterations=    15 aa     -1.37138        0.613634        0.280644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06717374     iterations=     9 aa     0.701927        -2.09141       -0.560034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17209943     iterations=     8 aa     -2.32681        -1.90602        0.302673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23356319     iterations=    13 aa     -1.75827        0.556647         1.30675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74841511     iterations=    14 aa     0.949844        0.897566         2.31542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61926053     iterations=    15 aa     -2.40157       -0.238508         1.22225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34444606     iterations=     7 aa    -0.985008        -1.81718        0.969367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59585536     iterations=     8 aa      2.19869        0.218638        -1.02408    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06717374     iterations=     9 aa      1.74633        -1.26300        0.152550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63400337     iterations=    10 aa      1.18551       -0.291903E-01     1.46660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47136643     iterations=     7 aa      2.20010         1.66312         1.00934    
guidesymopt> BEST orientation guidesym value     -21.06717374     for aa     0.4499969572         1.157267917        -2.129442348     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0549841     RMS=    0.7521284057E-02
guidesymcheck> mean and sd:         0.4601259800        0.4523865840 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.1392332087        2.1392332087       -3.8106367516
      49        2.3169684188        2.3169684188       -3.3598025852
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40366 E=     -120.8386817600 steps=   97 RMS= 0.59246E-02                               t=     2453.0
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40367 E=     -121.0554386035 steps=   73 RMS= 0.65500E-02                               t=     2453.1
guidesymcheck> mean and sd:         0.4326611679        0.3994428530 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.7856953301        3.9249285388       -3.8108950495
      17        1.9458636675        2.1782683475       -3.4537316544
guidesymcheck> suggest replacing atom       17 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40368 E=     -119.9712703709 steps=   81 RMS= 0.75689E-02                               t=     2453.1
guidesymcheck> suggest replacing atom       31 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40369 E=     -121.0553526401 steps=   73 RMS= 0.74856E-02                               t=     2453.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40370 E=    -120.954710707363     steps=   49 RMS= 0.72840E-02 Markov E=    -121.054984109137     t=     2453.2
guidesymopt> initial guidesym value for identity orientation=    -20.23162258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76971698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28470656     iterations=    10 aa    -0.881351E-01    0.529888E-01    -1.07278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57443789     iterations=     9 aa      1.31687        -1.06986        -1.33478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38916452     iterations=    16 aa      1.70176       -0.856863         1.61238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60777716     iterations=    10 aa     -1.32036        0.113209        -1.82296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60777716     iterations=     8 aa    -0.443306        -1.03651        0.380140    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76971698     iterations=    36 aa     -1.37245         1.70121       -0.378164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27774639     iterations=    13 aa     0.100247        0.181537E-01    -1.46596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60911388     iterations=    14 aa      1.26420       -0.567815        -2.17762    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01347210     iterations=    14 aa     -1.01742        0.197164         1.09522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60911388     iterations=    14 aa      1.70242        -1.96659         1.55787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76971698     iterations=    23 aa     -2.13857        0.464951        0.398070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40006094     iterations=    11 aa    -0.562566         1.42887        -2.29887    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46352162     iterations=     7 aa     -1.95154        -1.38810         1.62240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16581150     iterations=     8 aa      1.66452        0.446151        -2.44528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61473477     iterations=    11 aa      2.60303       -0.736918        -1.05338    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01347210     iterations=    12 aa    -0.881627E-02    -2.30468       -0.868223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46352162     iterations=    11 aa     -1.84034        0.678674        0.504692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46352162     iterations=    11 aa     -1.13696        -1.34634        -2.53751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46352162     iterations=    36 aa    -0.628475        -1.41550        -2.12136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46988994     iterations=    22 aa    -0.329818        0.704491        -1.02288    
guidesymopt> BEST orientation guidesym value     -21.01347210     for aa     -1.017423393        0.1971641775         1.095221475     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9547107     RMS=    0.7284006249E-02
guidesymcheck> mean and sd:         0.4444965354        0.4133372303 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.8301374069        1.8301374069       -3.8355640139
      49        2.1477488228        2.1477488228       -3.2744220704
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40371 E=     -120.3924090244 steps=   84 RMS= 0.71259E-02                               t=     2453.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40372 E=     -120.9551054620 steps=   87 RMS= 0.73603E-02                               t=     2453.3
guidesymcheck> mean and sd:         0.4213365743        0.3622165013 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.5119368275        3.3420742343       -3.8334884288
      17        1.7865470048        1.9906482586       -3.4166627687
guidesymcheck> suggest replacing atom       17 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40373 E=     -119.8016124722 steps=   77 RMS= 0.48992E-02                               t=     2453.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40374 E=     -120.9545968703 steps=   77 RMS= 0.74239E-02                               t=     2453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40375 E=    -119.215360742574     steps=   93 RMS= 0.79449E-02 Markov E=    -120.954710707363     t=     2453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40376 E=    -120.247107558382     steps=  130 RMS= 0.60652E-02 Markov E=    -120.954710707363     t=     2453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40377 E=    -119.380354652922     steps=  110 RMS= 0.77845E-02 Markov E=    -120.954710707363     t=     2453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40378 E=    -119.117942737556     steps=  132 RMS= 0.76649E-02 Markov E=    -120.954710707363     t=     2453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40379 E=    -119.393539133426     steps=   94 RMS= 0.70480E-02 Markov E=    -120.954710707363     t=     2453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40380 E=    -121.034280042143     steps=   60 RMS= 0.53998E-02 Markov E=    -120.954710707363     t=     2453.8
guidesymopt> initial guidesym value for identity orientation=    -20.20959083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28468076    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16532793     iterations=     8 aa     -1.00348       -0.649713        0.789879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66480440     iterations=    10 aa     0.721115       -0.649705       -0.289754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47786127     iterations=    19 aa     0.942007       -0.599749        0.619224    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05614937     iterations=    12 aa     0.402294        -2.20963       -0.640878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58565651     iterations=    26 aa     0.725984        -1.03309         2.73246    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05614937     iterations=    15 aa      1.10757        0.988695        -2.81517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70324505     iterations=    11 aa     0.981303       -0.542342        -2.26974    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05614937     iterations=    12 aa      1.76288        -1.28137        0.217348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58565651     iterations=    12 aa      1.85596         1.32225       -0.692104E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09406486     iterations=    12 aa     -1.53108        0.276447         2.01119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04424290     iterations=     9 aa      1.95147         2.47654       -0.358236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37994098     iterations=    24 aa    -0.363538E-01    -2.51799       -0.465122    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56231236     iterations=    10 aa    -0.120928         1.20152         1.52480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42620539     iterations=     7 aa     -1.81650       -0.699048        0.758240E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39362105     iterations=    11 aa    -0.788469       -0.493628E-01     1.43669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09406486     iterations=     6 aa      1.50065        -1.31410        0.879170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41044208     iterations=     7 aa     0.838258       -0.925040       -0.200038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07652904     iterations=     8 aa      1.43779         1.32041        -2.21032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39362105     iterations=    25 aa    -0.805467       -0.399055         2.18136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56231236     iterations=    14 aa    -0.375853         1.22635         1.86396    
guidesymopt> BEST orientation guidesym value     -21.05614937     for aa      1.107567143        0.9886945911        -2.815166438     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0342800     RMS=    0.5399801792E-02
guidesymcheck> mean and sd:         0.4173827063        0.3695253027 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.6287648284        1.6287648284       -3.4105281641
      31        1.8481100503        1.8481100503       -3.8185545698
guidesymcheck> suggest replacing atom       31 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40381 E=     -119.2824011525 steps=  104 RMS= 0.71476E-02                               t=     2453.9
guidesymcheck> suggest replacing atom       17 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40382 E=     -121.0344534324 steps=   63 RMS= 0.60750E-02                               t=     2453.9
guidesymcheck> mean and sd:         0.4155187860        0.3869315577 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.1298866563        3.7586514848       -3.4081182559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40383 E=    -120.955600617063     steps=   61 RMS= 0.70426E-02 Markov E=    -121.034280042143     t=     2453.9
guidesymopt> initial guidesym value for identity orientation=    -20.28353680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85578509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52465270     iterations=     9 aa     -1.22299        -2.01333        0.545926    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21786296     iterations=    14 aa      1.80246        0.843799        0.273141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20078330     iterations=    12 aa     0.931821        -1.42854       -0.630583E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17739146     iterations=    16 aa     0.448262        -1.98353         1.76044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69754715     iterations=     8 aa      2.22230        0.878477       -0.332646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19561033     iterations=     6 aa     0.144143        0.424003        -1.82827    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85578509     iterations=     8 aa      1.03324       -0.413431         1.19517    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23899186     iterations=    19 aa    -0.705915        0.665385        0.146129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55469445     iterations=    11 aa     -2.01324        -1.58810         1.27279    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85578509     iterations=    18 aa     -2.36421       -0.687271E-02     1.17025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25527128     iterations=    17 aa     -1.09292        0.787966       -0.828278E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23899186     iterations=    20 aa    -0.701642        -2.31790        -1.09262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31081711     iterations=    11 aa      1.24175         2.95593       -0.617533E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55265028     iterations=    12 aa      1.77023        -1.94055         1.54406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29378158     iterations=     8 aa      2.18182        0.698566        -2.09467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09309777     iterations=    12 aa     -2.33772        -1.29110        0.442259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69638416     iterations=    11 aa     -1.76749        -1.43466       -0.885599E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47056921     iterations=    13 aa    -0.619019        -2.48105       -0.611396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29141076     iterations=    14 aa      1.19378        -1.82774       -0.558130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33746285     iterations=     8 aa     -2.65686       -0.788303        -1.61672    
guidesymopt> BEST orientation guidesym value     -21.23899186     for aa    -0.7059147576        0.6653849711        0.1461293235     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9556006     RMS=    0.7042630571E-02
guidesymcheck> mean and sd:         0.4123675289        0.4022698545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9408946420        1.9408946420       -3.4125184488
guidesymcheck> mean and sd:         0.3600803631        0.3283552492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6393338557        1.9246464038       -3.2608940783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40384 E=    -120.506887067097     steps=   75 RMS= 0.70609E-02 Markov E=    -120.955600617063     t=     2454.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40385 E=    -120.372817182205     steps=  143 RMS= 0.54097E-02 Markov E=    -120.955600617063     t=     2454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40386 E=    -120.403761823849     steps=  118 RMS= 0.77931E-02 Markov E=    -120.955600617063     t=     2454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40387 E=    -119.586886202709     steps=   78 RMS= 0.65434E-02 Markov E=    -120.955600617063     t=     2454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40388 E=    -118.436657959793     steps=  113 RMS= 0.71152E-02 Markov E=    -120.955600617063     t=     2454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40389 E=    -120.955324319057     steps=   63 RMS= 0.72031E-02 Markov E=    -120.955600617063     t=     2454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40390 E=    -120.953430576613     steps=   84 RMS= 0.75568E-02 Markov E=    -120.955324319057     t=     2454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40391 E=    -120.778667946584     steps=  134 RMS= 0.64632E-02 Markov E=    -120.953430576613     t=     2454.4
guidesymopt> initial guidesym value for identity orientation=    -20.23920841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76487789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42341245     iterations=    25 aa     0.733978        0.394320        0.702392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74943505     iterations=    15 aa     0.993191       -0.790022        -2.68304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74943505     iterations=    11 aa      1.02729       -0.351952        -2.08885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28067921     iterations=     9 aa     -2.04939       -0.625789         1.50687    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76487789     iterations=    17 aa      1.57331         1.76101        0.126183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26997629     iterations=    13 aa     -1.56806        0.659805       -0.871795    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76487789     iterations=     6 aa      1.04663         2.15198        0.390679    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76885946     iterations=    11 aa      2.00488        -1.60056        -1.39931    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40883672     iterations=    15 aa    -0.578189        0.770344       -0.169312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45438894     iterations=    10 aa      1.88420        -1.05569        0.938639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88392203     iterations=     8 aa      1.12424       -0.176331         1.57518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31991329     iterations=     8 aa      2.01735        0.333916        -1.96019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88392203     iterations=    10 aa     0.817885         2.17589        -1.00929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88392203     iterations=     7 aa      1.28183        0.385885         2.34630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42916359     iterations=    10 aa     0.360972E-01    0.158013         1.54615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74943505     iterations=    13 aa     -1.22018        -1.91463        0.212893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20328402     iterations=    12 aa    -0.167720        -2.31223         1.49998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23969668     iterations=     9 aa     0.627812        0.145448        -2.89020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45438894     iterations=    20 aa    -0.613137        0.953624        0.493504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74943505     iterations=    13 aa     0.906405        0.203272        -1.08501    
guidesymopt> BEST orientation guidesym value     -21.40883672     for aa    -0.5781887348        0.7703438854       -0.1693118436     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7786679     RMS=    0.6463232342E-02
guidesymcheck> mean and sd:         0.3794933005        0.3600114424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4765980180        1.4765980180       -3.0758683435
guidesymcheck> mean and sd:         0.3830482141        0.3733229883 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40392 E=    -120.115907176859     steps=   58 RMS= 0.62576E-02 Markov E=    -120.778667946584     t=     2454.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40393 E=    -119.868519293584     steps=  112 RMS= 0.79913E-02 Markov E=    -120.778667946584     t=     2454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40394 E=    -119.622767359318     steps=  108 RMS= 0.55527E-02 Markov E=    -120.778667946584     t=     2454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40395 E=    -120.874051341385     steps=   49 RMS= 0.78366E-02 Markov E=    -120.778667946584     t=     2454.7
guidesymopt> initial guidesym value for identity orientation=    -20.22740577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65371415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35831330     iterations=    10 aa    -0.725707E-01    0.257054        -2.25286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63378838     iterations=     8 aa      2.11807         1.02259       -0.278767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63378838     iterations=     9 aa      2.44516        0.431701E-01   -0.683027    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.65371415     iterations=     8 aa      2.25717       -0.339762        0.745533    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.65371415     iterations=    14 aa      2.31583         1.09492         1.27744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63378838     iterations=    11 aa    -0.905690        0.549878        -2.37675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06640634     iterations=    10 aa    -0.560071         2.07388       -0.343000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06640634     iterations=     9 aa     -1.96415        0.987123        0.636638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70079966     iterations=    13 aa     0.297670        0.843191        0.858398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19608469     iterations=     7 aa     0.983966        0.699799        -1.36193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06640634     iterations=    11 aa    -0.117564         2.18348       -0.583585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26727870     iterations=     8 aa     0.710348         1.60082        -1.10478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70079966     iterations=    10 aa     -2.42808        0.712894        -1.01764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70079966     iterations=     7 aa     0.921302        0.104110        -1.23172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70079966     iterations=    19 aa    -0.193681        0.995640         1.83806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32935340     iterations=    12 aa      1.52313        0.927720        -1.47408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56670121     iterations=    14 aa     -1.23323        0.592187        -2.08725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35831330     iterations=    17 aa     -1.21484        -2.93095       -0.331587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70079966     iterations=     9 aa    -0.424955E-01    0.968633         1.56751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35831330     iterations=    16 aa      2.83220       -0.745109       -0.292642E-01
guidesymopt> BEST orientation guidesym value     -21.65371415     for aa     0.7022825287         1.075410911        -2.382986508     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8740513     RMS=    0.7836554120E-02
guidesymcheck> mean and sd:         0.3522113684        0.4065508241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.3644640926        2.3644640926       -3.7851898006
guidesymcheck> mean and sd:         0.3331732976        0.3481996331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5246128633        2.5639873565       -2.8805915521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40396 E=    -120.166162408028     steps=   74 RMS= 0.61332E-02 Markov E=    -120.874051341385     t=     2454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40397 E=    -120.287447548790     steps=  109 RMS= 0.64359E-02 Markov E=    -120.874051341385     t=     2454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40398 E=    -120.874999115760     steps=   93 RMS= 0.64192E-02 Markov E=    -120.874051341385     t=     2454.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40399 E=    -120.789633505732     steps=   85 RMS= 0.71982E-02 Markov E=    -120.874999115760     t=     2454.9
guidesymopt> initial guidesym value for identity orientation=    -20.36404585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81071231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20974796     iterations=     9 aa     0.642492        -2.00334         1.86340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26984947     iterations=     8 aa    -0.805048        -1.79572        -1.37044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20947077     iterations=    10 aa    -0.711008       -0.708327        -1.74005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28353397     iterations=    18 aa    -0.821657        0.511592        0.496756    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28353397     iterations=    10 aa     0.421442         1.09046        -2.02204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19083544     iterations=     9 aa     -1.03986         1.34665        0.424282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48220601     iterations=     9 aa     0.726174E-01    0.757279E-01    0.423848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48220601     iterations=    15 aa     0.111794       -0.702094E-02    -1.31267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36797657     iterations=    12 aa    -0.976108        -1.98156         1.90561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55901849     iterations=    17 aa     0.304265        0.948760        0.671923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55901849     iterations=    10 aa      1.44379        -2.11117         1.29870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48220601     iterations=     9 aa    -0.593975         3.12311       -0.152188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81071231     iterations=    11 aa    -0.824329E-01    -1.08991         1.54188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81071231     iterations=    11 aa     -1.07568        0.380641        -1.79725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55901849     iterations=    15 aa     0.775203E-01     1.02985         1.10082    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28353397     iterations=    13 aa     -3.22192       -0.699697        -1.47500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85478711     iterations=    10 aa    -0.878016        0.698428E-01    -1.49639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17699049     iterations=    11 aa    -0.511373         1.02201         1.17020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85478711     iterations=    16 aa    -0.888188        0.525090        -2.33115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85478711     iterations=    16 aa     0.376802       -0.952768         2.30206    
guidesymopt> BEST orientation guidesym value     -21.28353397     for aa    -0.8216572231        0.5115917644        0.4967563001     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7896335     RMS=    0.7198214994E-02
guidesymcheck> mean and sd:         0.3907458444        0.3259306913 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4007012073        0.3360205573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40400 E=    -119.910091253327     steps=   69 RMS= 0.75203E-02 Markov E=    -120.789633505732     t=     2455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40401 E=    -119.261544332957     steps=   75 RMS= 0.70060E-02 Markov E=    -120.789633505732     t=     2455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40402 E=    -120.692483529857     steps=   98 RMS= 0.53809E-02 Markov E=    -120.789633505732     t=     2455.1
guidesymopt> initial guidesym value for identity orientation=    -20.53147971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57042123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35753671     iterations=     9 aa     0.589268        -1.82180         2.56376    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82898415     iterations=    16 aa     -1.84737         1.36441        0.192357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38205869     iterations=    14 aa    -0.695968        0.668458        0.867265E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52185704     iterations=    12 aa    -0.519110         1.57824        -1.99663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42235465     iterations=    15 aa      1.84438        0.307323         2.16793    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57109868     iterations=    16 aa      2.60183        -1.80768        0.156139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30882878     iterations=     7 aa      2.15766         2.02795        0.317403    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38205869     iterations=     7 aa    -0.315829        0.942180       -0.799885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64485783     iterations=     7 aa      2.50608       -0.665746        -1.13499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74298742     iterations=     9 aa     -1.66223         1.38268        0.311365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45892858     iterations=    11 aa     0.130792        -1.57999        0.127639    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51403562     iterations=     7 aa     -2.34443        0.925797         1.06030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57109868     iterations=    22 aa     0.985361E-01    0.357149E-01   -0.631965    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82898415     iterations=     8 aa    -0.979051E-01     2.39824       -0.709076    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38205869     iterations=    23 aa      1.10083        0.988625        -2.82494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50618237     iterations=     9 aa    -0.887699       -0.371882         1.32660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45892858     iterations=    12 aa      1.06963         1.27733        -1.08499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82016538     iterations=    19 aa     -1.59626         2.75234        -1.53310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64485783     iterations=     7 aa      1.06046       -0.797473         2.82293    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38205869     iterations=     7 aa      1.69178        -1.37600        0.147432    
guidesymopt> BEST orientation guidesym value     -21.38205869     for aa    -0.6959678257        0.6684584248        0.8672653351E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6924835     RMS=    0.5380906127E-02
guidesymcheck> mean and sd:         0.3901005178        0.3142095736 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3804477649        0.3018143418 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40403 E=    -120.691939394012     steps=  122 RMS= 0.64821E-02 Markov E=    -120.692483529857     t=     2455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40404 E=    -119.180880715705     steps=   86 RMS= 0.75846E-02 Markov E=    -120.691939394012     t=     2455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40405 E=    -120.290225072293     steps=  116 RMS= 0.58752E-02 Markov E=    -120.691939394012     t=     2455.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40406 E=    -120.827322355987     steps=   62 RMS= 0.73899E-02 Markov E=    -120.691939394012     t=     2455.3
guidesymopt> initial guidesym value for identity orientation=    -20.47001421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79164777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55505341     iterations=    10 aa     -2.04957       -0.437419         1.37651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44038830     iterations=     8 aa      1.99197        0.391291        -2.06225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61366883     iterations=    19 aa    -0.356434E-01     1.01387         1.30650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44724887     iterations=     8 aa     0.153548         1.02266         2.29472    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28953753     iterations=    19 aa      1.99453         1.94445         1.48067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44038830     iterations=     8 aa    -0.639534         1.43823        0.628320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24050272     iterations=    27 aa     -2.05820       -0.817364        -1.28844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30124423     iterations=     8 aa     0.575208        -2.38295        -1.67850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52271736     iterations=     9 aa    -0.302052         1.97172        -1.64361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99664751     iterations=    17 aa     -1.00373       -0.273550       -0.671288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52271736     iterations=     8 aa      1.48811        0.553841E-01    0.499236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68789393     iterations=    13 aa      1.09605         2.34284        -1.09625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44169032     iterations=     9 aa      3.02038        0.637198        0.674196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79164777     iterations=    13 aa     -2.52447        -1.32538        -1.27360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44038830     iterations=     9 aa     -1.41124         1.01192         1.43319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75181800     iterations=     8 aa     0.371060        -1.03158         1.21276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32456898     iterations=    14 aa     0.110312        -2.46571        -1.86987    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28953753     iterations=    12 aa     -1.14053       -0.538091         2.25324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76067157     iterations=     9 aa    -0.374446        -1.09990        -1.66640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76067157     iterations=    18 aa     0.671340       -0.764797        0.228181    
guidesymopt> BEST orientation guidesym value     -21.28953753     for aa      1.994525977         1.944454886         1.480670641     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8273224     RMS=    0.7389873460E-02
guidesymcheck> mean and sd:         0.4040337667        0.3255424943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4774781108        1.4774781108       -3.7767485978
guidesymcheck> mean and sd:         0.3997780356        0.3313254284 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40407 E=    -120.332901065404     steps=   93 RMS= 0.56768E-02 Markov E=    -120.827322355987     t=     2455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40408 E=    -120.828415354877     steps=   67 RMS= 0.75183E-02 Markov E=    -120.827322355987     t=     2455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40409 E=    -120.784834771217     steps=   65 RMS= 0.60947E-02 Markov E=    -120.828415354877     t=     2455.5
guidesymopt> initial guidesym value for identity orientation=    -20.38006091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91186874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69226292     iterations=     7 aa      2.44701        0.159740        -1.25469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35513130     iterations=     7 aa      2.30069         1.25785        -1.11089    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63974397     iterations=     9 aa     -2.39956        0.663165        -1.20753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63974397     iterations=    10 aa     -2.26809       -0.348548       -0.817264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15298759     iterations=    10 aa     -1.00027        -1.18010       -0.603487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46341877     iterations=    10 aa      1.32279         1.07769         1.48716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27807784     iterations=     8 aa      2.72998         1.02351       -0.374966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48667004     iterations=     8 aa      1.41733         2.91350       -0.776417E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20561305     iterations=     9 aa     -2.42360       -0.297726        -1.40581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63974397     iterations=    11 aa     0.567433E-01     1.03293         1.14382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89889962     iterations=    22 aa      2.32869        -1.26540        -1.07217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72153294     iterations=    21 aa    -0.962321        0.146587         1.78457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46341877     iterations=     9 aa      1.46990       -0.311613        0.927204E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28313915     iterations=    10 aa      2.04891       -0.860186        0.479737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63974397     iterations=    15 aa      1.11644       -0.451990E-01    -1.69606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72153294     iterations=    16 aa     0.244299        0.881335        -1.37361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36711085     iterations=    10 aa     -1.00160        -2.55998       -0.293023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69226292     iterations=    10 aa     -1.15918       -0.272755        -1.79740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69226292     iterations=    19 aa    -0.786663       -0.705316       -0.907344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91186874     iterations=    10 aa      2.07053        -1.46048        -1.30311    
guidesymopt> BEST orientation guidesym value     -21.28313915     for aa      2.048910395       -0.8601862557        0.4797367295     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7848348     RMS=    0.6094737445E-02
guidesymcheck> mean and sd:         0.3984961832        0.3303449979 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3885659958        0.3199599024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40410 E=    -119.691930259901     steps=   85 RMS= 0.76141E-02 Markov E=    -120.784834771217     t=     2455.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40411 E=    -119.926993500695     steps=  121 RMS= 0.79010E-02 Markov E=    -120.784834771217     t=     2455.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40412 E=    -120.772801645507     steps=   78 RMS= 0.65991E-02 Markov E=    -120.784834771217     t=     2455.7
guidesymopt> initial guidesym value for identity orientation=    -20.37672029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94315122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57849540     iterations=    24 aa      1.48156         2.20877        -1.20219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49588126     iterations=    12 aa     -3.04851        0.236476       -0.737384E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63781059     iterations=    11 aa     0.155297        0.989066        0.998235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26634101     iterations=     7 aa     0.772765E-01   -0.323382         1.19219    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32207144     iterations=     9 aa     0.961891E-02     1.52122       -0.984636E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22734170     iterations=    20 aa     -2.10286        -1.71188         2.31851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69474465     iterations=    12 aa     -1.11728       -0.368281         2.65341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57849540     iterations=     9 aa     0.488133       -0.730126       -0.234498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26253298     iterations=    12 aa     0.836837E-01     1.47919       -0.994123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63781059     iterations=     8 aa     0.933904        0.348043       -0.948784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15773487     iterations=     7 aa      1.37890       -0.303401         1.92327    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33969567     iterations=    18 aa    -0.892157        0.414181        0.723541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94315122     iterations=    15 aa    -0.940727       -0.321450       -0.595372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28883268     iterations=    11 aa     0.260081E-01   -0.845108       -0.200209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76383708     iterations=     9 aa     0.636427       -0.820443        0.201106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76383708     iterations=    10 aa    -0.961324         1.87435       -0.902301E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13923804     iterations=    12 aa     0.971819         1.33404       -0.470322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53211233     iterations=    14 aa      1.18433        0.575993         1.68659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76383708     iterations=     9 aa     -2.42348       -0.601797         1.35774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32207144     iterations=     9 aa     -1.96709       -0.613747        -1.89986    
guidesymopt> BEST orientation guidesym value     -21.33969567     for aa    -0.8921572703        0.4141806562        0.7235406769     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7728016     RMS=    0.6599144580E-02
guidesymcheck> mean and sd:         0.3775475406        0.3336765348 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3815300544        0.3329952861 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40413 E=    -120.328312798792     steps=   78 RMS= 0.64929E-02 Markov E=    -120.772801645507     t=     2455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40414 E=    -119.463619572402     steps=  112 RMS= 0.69598E-02 Markov E=    -120.772801645507     t=     2455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40415 E=    -120.771973178128     steps=   63 RMS= 0.73855E-02 Markov E=    -120.772801645507     t=     2455.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40416 E=    -120.372973996927     steps=  112 RMS= 0.72356E-02 Markov E=    -120.771973178128     t=     2455.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40417 E=    -120.789154971542     steps=   87 RMS= 0.67673E-02 Markov E=    -120.771973178128     t=     2456.0
guidesymopt> initial guidesym value for identity orientation=    -20.32401178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77302970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37983990     iterations=    10 aa     0.839670         1.76512         2.12897    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29546554     iterations=    20 aa      1.00290         1.00420        -2.72158    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29546554     iterations=    21 aa     -1.04409        0.887946E-01     1.35696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68093303     iterations=    19 aa    -0.326805        0.766328       -0.924255E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29546554     iterations=     8 aa     0.943197         1.02089        -2.65911    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68002227     iterations=    12 aa     0.410516         2.19592       -0.840567    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29546554     iterations=    13 aa      2.31715       -0.113591        0.847071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29863340     iterations=     8 aa     -1.86320        0.491298         1.92047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83147644     iterations=    10 aa      2.47433       -0.596154       -0.863174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44619180     iterations=    11 aa     0.695892       -0.963707       -0.751103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27652994     iterations=    19 aa     0.989392        0.875519E-01    0.793050E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49028225     iterations=     9 aa      1.15103        -2.19299         1.19627    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29546554     iterations=    24 aa      2.37875        0.541029         1.10199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43388052     iterations=    11 aa     0.116316       -0.402541E-01    -1.85560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30290497     iterations=     6 aa    -0.786694         2.74694        -1.18737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83147644     iterations=     7 aa      2.08168        -1.89620        -1.16773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45952766     iterations=     7 aa      1.03399         1.95994        -1.58797    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29546554     iterations=    15 aa     0.441111E-01     3.60207         1.28980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27860672     iterations=     9 aa      2.05828         1.15782         1.99716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19374614     iterations=    10 aa     -1.18388       -0.147097        0.351053E-01
guidesymopt> BEST orientation guidesym value     -21.29546554     for aa     -1.044090630        0.8879461538E-01     1.356958736     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7891550     RMS=    0.6767277197E-02
guidesymcheck> mean and sd:         0.3822880057        0.3278238878 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3908325525        0.3360460259 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40418 E=    -120.648995272882     steps=   89 RMS= 0.77114E-02 Markov E=    -120.789154971542     t=     2456.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40419 E=    -119.593934633612     steps=  180 RMS= 0.55270E-02 Markov E=    -120.789154971542     t=     2456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40420 E=    -120.599312896008     steps=  106 RMS= 0.52145E-02 Markov E=    -120.789154971542     t=     2456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40421 E=    -120.436578799194     steps=   98 RMS= 0.79127E-02 Markov E=    -120.789154971542     t=     2456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40422 E=    -119.894280312401     steps=  127 RMS= 0.58032E-02 Markov E=    -120.789154971542     t=     2456.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40423 E=    -120.482414579354     steps=  115 RMS= 0.68233E-02 Markov E=    -120.789154971542     t=     2456.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40424 E=    -119.103472187617     steps=  100 RMS= 0.77758E-02 Markov E=    -120.789154971542     t=     2456.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40425 E=    -120.370847966010     steps=   82 RMS= 0.77856E-02 Markov E=    -120.789154971542     t=     2456.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40426 E=    -120.112581061671     steps=  106 RMS= 0.71848E-02 Markov E=    -120.789154971542     t=     2456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40427 E=    -120.784528584202     steps=   81 RMS= 0.74018E-02 Markov E=    -120.789154971542     t=     2456.6
guidesymopt> initial guidesym value for identity orientation=    -20.39594242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91525056    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72004928     iterations=    10 aa     -2.26642        -1.57358        -1.22011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64575375     iterations=    14 aa     0.729132        0.638589       -0.309514    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29884854     iterations=    16 aa    -0.139886         1.01041        -1.12210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64575375     iterations=    16 aa     -2.02132       -0.927771       -0.514072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23482685     iterations=     7 aa    -0.292923        -1.49047       -0.920256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72004928     iterations=    18 aa    -0.759886        -2.30995       -0.758629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28903937     iterations=    12 aa     -2.76623        0.103973       -0.472657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19191130     iterations=     8 aa      1.88480        -1.29334         1.43577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16672656     iterations=    32 aa    -0.715285        -1.09296        -1.23126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50072296     iterations=     8 aa     -2.35758        -1.92190        0.177014E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76483715     iterations=    11 aa      1.22348        0.231329E-01     1.84528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76483715     iterations=     6 aa     -2.38566        -1.09918         1.48149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62297514     iterations=    16 aa    -0.571925E-01   -0.945745        -1.45768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91525056     iterations=    13 aa     -1.49329         2.35495         1.18411    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72004928     iterations=    13 aa    -0.974583E-01    -2.35176       -0.500412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16855143     iterations=     8 aa     0.925952         1.34710       -0.425738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93431249     iterations=    11 aa    -0.874992       -0.486796       -0.245483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31982721     iterations=    12 aa     -1.53181         1.81753        0.572722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91525056     iterations=    12 aa      1.93981         1.29810       -0.117831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16855143     iterations=     9 aa    -0.216827        -1.51540        0.292902    
guidesymopt> BEST orientation guidesym value     -21.29884854     for aa    -0.1398863957         1.010413477        -1.122103087     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7845286     RMS=    0.7401801274E-02
guidesymcheck> mean and sd:         0.3882980180        0.3235770215 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3978913456        0.3340290430 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40428 E=    -120.124721685552     steps=   74 RMS= 0.79299E-02 Markov E=    -120.784528584202     t=     2456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40429 E=    -120.650354815527     steps=   73 RMS= 0.62586E-02 Markov E=    -120.784528584202     t=     2456.8
guidesymopt> initial guidesym value for identity orientation=    -20.44536064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93593677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80275074     iterations=    13 aa      2.21059         1.50369        -1.52510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33028716     iterations=    13 aa      2.63476       -0.878098       -0.282988    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93593677     iterations=    10 aa     -1.09981       -0.319407       -0.870616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47999441     iterations=     7 aa    -0.261844        -1.55505       -0.248002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36647778     iterations=     8 aa     0.219826        -1.45508       -0.363516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41704785     iterations=    13 aa     -1.20059        -1.68279       -0.630081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36647778     iterations=     5 aa      1.59847       -0.430931         1.48579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34311365     iterations=     8 aa      1.11192         2.47669         1.40043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73792911     iterations=    10 aa      1.12145       -0.542028        -2.43029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52901339     iterations=    13 aa      1.27018        0.672608E-02     2.51090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16764133     iterations=     9 aa     -2.15680       -0.141091        -1.57297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80275074     iterations=     8 aa     0.792868       -0.695793        0.575873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39027198     iterations=    17 aa      2.18204       -0.791309       -0.691344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33028716     iterations=     8 aa     0.436448         2.91815        0.568343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26962376     iterations=    14 aa     0.124526         1.55004         2.09069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52321793     iterations=    13 aa      1.58630        0.652166E-01    0.427721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25344696     iterations=    10 aa      1.62522        0.704428        -1.19770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24117737     iterations=    17 aa      2.11030         1.15631         2.01007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81990258     iterations=    15 aa    -0.619622       -0.943127        -2.36907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51698818     iterations=     6 aa     0.961958         1.97143        -1.56020    
guidesymopt> BEST orientation guidesym value     -20.93593677     for aa      2.192504625       -0.9591429938E-01   -0.9827197783     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6503548     RMS=    0.6258558197E-02
guidesymcheck> mean and sd:         0.4831833146        0.4168566093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9455474908        1.9455474908       -3.6599374013
guidesymcheck> mean and sd:         0.4316247355        0.3278484480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.7102842775        3.0443772567       -3.6016862002
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40430 E=    -120.068638370862     steps=  119 RMS= 0.77703E-02 Markov E=    -120.650354815527     t=     2456.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40431 E=    -120.617812936836     steps=   56 RMS= 0.55735E-02 Markov E=    -120.650354815527     t=     2456.9
guidesymopt> initial guidesym value for identity orientation=    -20.57459558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20697896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81525379     iterations=    12 aa     -1.42411        0.411695        -2.66229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69147944     iterations=    11 aa      1.38291         2.90421       -0.503250E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81525379     iterations=    12 aa    -0.337003       -0.957311       -0.557079E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69147944     iterations=    13 aa     -1.29770        -2.77781        0.488194E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37667198     iterations=    11 aa      1.35154         1.51406       -0.924602    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20697896     iterations=    26 aa      1.92027        -1.79258        -1.55347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59053779     iterations=    13 aa     -1.88905        0.871106        -1.01810    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41123384     iterations=    15 aa    -0.311291        0.943310       -0.818165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97668212     iterations=     6 aa     -2.05696        -1.75275         1.27844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20697896     iterations=    16 aa     0.597135        -1.25902         2.24992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81525379     iterations=     6 aa     0.452741        -1.01358         1.36896    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41123384     iterations=    16 aa     -1.00339        0.195017         1.12899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20697896     iterations=    10 aa     -1.15265       -0.481828E-01    -1.23707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97668212     iterations=    15 aa    -0.587292         2.25900       -0.658581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50443692     iterations=    10 aa     -1.55695        -1.07079        -1.54432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46600878     iterations=    14 aa     0.472732        0.570829        -1.10824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41123384     iterations=    15 aa      2.17943       -0.556603        0.621437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30850580     iterations=     9 aa     0.577163        -1.85801         2.27065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46600878     iterations=    12 aa     0.116800E-01    -2.44256        0.104618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20697896     iterations=    15 aa    -0.699762       -0.815069        0.233754    
guidesymopt> BEST orientation guidesym value     -21.41123384     for aa     -1.003389152        0.1950174170         1.128986848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6178129     RMS=    0.5573507454E-02
guidesymcheck> mean and sd:         0.4176998603        0.3859955907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4111198745        0.3668262394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40432 E=    -119.974625435832     steps=  118 RMS= 0.68529E-02 Markov E=    -120.617812936836     t=     2457.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40433 E=    -120.655164281610     steps=   56 RMS= 0.77310E-02 Markov E=    -120.617812936836     t=     2457.0
guidesymopt> initial guidesym value for identity orientation=    -20.39090694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74051886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79580173     iterations=    11 aa     -1.20546        -1.15225        0.863029    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37162679     iterations=    13 aa     -1.11858       -0.531754         2.23790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56575574     iterations=     9 aa      2.53199       -0.185308         1.01249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07803974     iterations=    11 aa     0.755764         1.98446        0.569791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07803974     iterations=     7 aa     -1.10433         1.09708        -2.62520    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37162679     iterations=     6 aa      1.96766       -0.988294        0.374292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36830732     iterations=     8 aa      1.18566        0.790090        -1.45460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20063243     iterations=     7 aa     -1.18258        0.812018        0.788574    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.37162679     iterations=     9 aa     -1.10986       -0.240164         1.83637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90555185     iterations=     8 aa     -2.17990        0.644785        0.466684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07803974     iterations=    13 aa     0.881903         1.91662        0.489854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36830732     iterations=    11 aa      1.32751        0.651451        -1.66768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30541608     iterations=    11 aa     0.852524         1.73418         2.09404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51310120     iterations=    10 aa     0.839316E-01    0.414018E-01   -0.347806    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37162679     iterations=     6 aa      2.33742        0.944409E-01    0.909000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90555185     iterations=    18 aa     0.510065         2.43642        -1.06076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34790216     iterations=     9 aa      1.78504        0.515449        0.406328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50321299     iterations=     8 aa     0.619996        0.579976         1.16281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61443424     iterations=    19 aa     -1.53370         1.24598       -0.388989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74051886     iterations=    13 aa      1.83944        -2.52265        -1.41148    
guidesymopt> BEST orientation guidesym value     -21.37162679     for aa      1.967663532       -0.9882941411        0.3742920701     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6551643     RMS=    0.7731018411E-02
guidesymcheck> mean and sd:         0.4143832863        0.3870970640 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3924496711        0.3533562445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40434 E=    -120.544322304667     steps=   73 RMS= 0.67503E-02 Markov E=    -120.655164281610     t=     2457.1
guidesymopt> initial guidesym value for identity orientation=    -20.30520465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89100656    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80101110     iterations=    10 aa      1.08817       -0.721478        -2.63491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80101110     iterations=    23 aa      1.02933        0.166454E-01    -1.58047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78523202     iterations=     9 aa      2.13920         1.96269        -1.39032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51185171     iterations=    18 aa    -0.947746        0.157695         1.93388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21944928     iterations=    13 aa      1.39352        0.723890         1.16402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80101110     iterations=     8 aa    -0.322013         1.02671         1.84052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40060869     iterations=    11 aa     -2.93692        0.961938       -0.102960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21421667     iterations=     9 aa     -1.56687        -1.13096        -1.60105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26370891     iterations=    14 aa    -0.736633        0.864310        0.633290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80101110     iterations=    19 aa      1.04174       -0.272779E-01    -1.65709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80101110     iterations=    13 aa     0.388513        0.839680        0.490593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53825744     iterations=     6 aa    -0.255455        -1.96254         1.82454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53825744     iterations=    12 aa      1.38837       -0.958536        -1.24424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27957351     iterations=    13 aa      1.00503       -0.284849         2.19478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29879807     iterations=    10 aa     0.485043        0.806768         1.67179    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78523202     iterations=    18 aa     0.538316       -0.723228       -0.357511    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89100656     iterations=    11 aa     -1.14925       -0.881602E-02    -1.30417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80101110     iterations=    11 aa    -0.207596        -2.30039        0.649218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51026325     iterations=     9 aa     0.723524       -0.984717       -0.965600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80101110     iterations=    17 aa      1.07262       -0.838537        -2.76341    
guidesymopt> BEST orientation guidesym value     -20.89100656     for aa     -1.149253960       -0.8816022320E-02    -1.304171158     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5443223     RMS=    0.6750275628E-02
guidesymcheck> mean and sd:         0.4614691817        0.4256576836 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.4093760559        2.4093760559       -3.4583471640
guidesymcheck> mean and sd:         0.4364907792        0.3935502104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0628763229        2.6802025339       -3.3463904200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40435 E=    -119.574320443926     steps=   83 RMS= 0.76494E-02 Markov E=    -120.544322304667     t=     2457.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40436 E=    -120.088850401288     steps=  118 RMS= 0.66303E-02 Markov E=    -120.544322304667     t=     2457.3
guidesymopt> initial guidesym value for identity orientation=    -20.43757040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07426570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93584369     iterations=     7 aa     0.288332        0.894836        0.855200    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07426570     iterations=    13 aa    -0.764891        0.564565        0.292334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23157980     iterations=     9 aa     -1.64071        0.555095        -1.51275    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61444135     iterations=    15 aa     -1.55121        0.524086        -2.71223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36951990     iterations=    10 aa      2.06568       -0.110331         2.19134    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07426570     iterations=    10 aa     -1.08974       -0.637308         2.38884    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07426570     iterations=     7 aa      1.18252        -1.86061       -0.236117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65159264     iterations=     7 aa      1.01323         1.10621         2.02461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78899519     iterations=     8 aa      1.42307       -0.577995       -0.948982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54404941     iterations=     8 aa     -1.12610        -2.24729        0.174435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71651277     iterations=    13 aa    -0.413015        -2.62875        -1.16178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58111035     iterations=    15 aa     -2.40384        -1.09192         1.54895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98444883     iterations=     5 aa     -2.28285        0.379251        0.662110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65159264     iterations=    10 aa      1.00693         1.11864         2.03826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32070236     iterations=     9 aa     0.301791       -0.319076       -0.142960    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12091610     iterations=     8 aa    -0.451823E-01     2.23164        0.953858    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12091610     iterations=    11 aa      1.03412         1.82071        0.334491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07426570     iterations=     9 aa    -0.585705        0.746444       -0.205925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98444883     iterations=    11 aa     -1.25869        -2.88898         1.44289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58111035     iterations=    10 aa     0.801947       -0.726054        0.594211    
guidesymopt> BEST orientation guidesym value     -21.12091610     for aa      1.034120117         1.820714315        0.3344910555     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0888504     RMS=    0.6630310353E-02
guidesymcheck> mean and sd:         0.4336492799        0.3799758441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6075842248        1.6075842248       -3.3580244703
guidesymcheck> mean and sd:         0.4228680789        0.3901065030 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      61        1.5972189609        1.8721431552       -3.4940358000
      60        1.7336127074        3.3411969322       -3.3580244703
      31        1.7862977249        2.5062505442       -3.5730078745
guidesymcheck> suggest replacing atom       31 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40437 E=     -120.4092157935 steps=  104 RMS= 0.78446E-02                               t=     2457.3
guidesymcheck> suggest replacing atom       61 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40438 E=     -119.5201330328 steps=   77 RMS= 0.76549E-02                               t=     2457.4
guidesymcheck> new minimum improves the energy from     -120.0888504     to     -120.4092158    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40439 E=    -120.605431001327     steps=   91 RMS= 0.62263E-02 Markov E=    -120.409215793543     t=     2457.4
guidesymopt> initial guidesym value for identity orientation=    -20.11360808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52359250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32541643     iterations=    10 aa    -0.867488         1.51343        -1.40210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34560412     iterations=    12 aa    -0.180941       -0.124768        -2.37647    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75941637     iterations=     7 aa    -0.420516        0.990148         2.16864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75941637     iterations=    10 aa    -0.955414E-01    0.964591         1.61993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34560412     iterations=    12 aa      2.60640         1.63209       -0.249569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28391791     iterations=     6 aa    -0.190615         1.29404        0.545065    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78432339     iterations=    12 aa     -1.65387        -2.53064         1.53426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47479752     iterations=    10 aa    -0.725775       -0.781081E-01     1.72092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28391791     iterations=     9 aa      1.65622        -1.34019         1.39833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52359250     iterations=     9 aa    -0.489698        -1.38437        -2.37973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32541643     iterations=    15 aa    -0.727028         1.63996        -1.54922    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78432339     iterations=     7 aa     0.740517       -0.630130        0.263535    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03736336     iterations=    15 aa      1.73527         1.17176       -0.228533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34560412     iterations=     6 aa     0.252046        0.335692E-01     2.94668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75941637     iterations=    12 aa     -2.15382       -0.867768       -0.429845    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03736336     iterations=     5 aa     -1.15374        0.977452        -2.58355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14030326     iterations=     7 aa      1.17520         1.13999       -0.492448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14030326     iterations=    25 aa     -1.92960        0.849577        -2.19852    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13667820     iterations=    13 aa    -0.478825         1.62819        0.581396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34560412     iterations=     8 aa     0.200517       -0.577381E-01     2.12526    
guidesymopt> BEST orientation guidesym value     -21.03736336     for aa     -1.153740064        0.9774519693        -2.583546546     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6054310     RMS=    0.6226328349E-02
guidesymcheck> mean and sd:         0.4223327230        0.3723083934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.0959357247        2.0959357247       -3.5043192552
guidesymcheck> mean and sd:         0.4127960761        0.3327434929 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40440 E=    -120.525479599453     steps=   74 RMS= 0.58534E-02 Markov E=    -120.605431001327     t=     2457.5
guidesymopt> initial guidesym value for identity orientation=    -19.96590681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02780896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77508333     iterations=    12 aa     0.274347       -0.508718        -2.59569    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59645724     iterations=    13 aa     0.408425         2.29470       -0.891815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40535834     iterations=    12 aa     -2.12797        0.296107        0.569757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98445807     iterations=    13 aa      2.85539        -1.41092       -0.388633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89617731     iterations=     8 aa      1.15342        -1.10089         1.47322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13183362     iterations=    10 aa      1.50620       -0.575320         2.66827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88893282     iterations=     9 aa      2.81891       -0.190404        0.781005E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88893282     iterations=     8 aa    -0.322861        0.188442E-02    0.463520    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91114725     iterations=    10 aa     -1.17768        0.213390        -1.62467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87710678     iterations=     8 aa    -0.174675         1.62701        -2.03958    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91114725     iterations=     8 aa      2.08192        0.514084       -0.581163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59645724     iterations=    13 aa     -2.35430        0.109546        0.954215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51448460     iterations=    10 aa     -1.27132        -1.90942        0.258229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59645724     iterations=    10 aa     -2.14485        -1.87068         1.48786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36489024     iterations=    10 aa      1.30441         1.46317        0.440430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13825139     iterations=     7 aa     0.442867        -1.82146        0.551113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51448460     iterations=    11 aa    -0.780489        -2.19999        0.508459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51448460     iterations=    16 aa     0.977844       -0.259150        -1.84720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91114725     iterations=    14 aa    -0.435076       -0.990715        0.775627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21897927     iterations=    21 aa      1.59177        0.206783        0.443002    
guidesymopt> BEST orientation guidesym value     -20.91114725     for aa     -1.177684945        0.2133902316        -1.624672823     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5254796     RMS=    0.5853369552E-02
guidesymcheck> mean and sd:         0.4047700150        0.3377411333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6036774881        1.6036774881       -3.2975476062
guidesymcheck> mean and sd:         0.4280041394        0.4350526552 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.9782873153        3.5819648034       -3.2975476062
      55        2.5995571851        3.7932642010       -3.6470587874
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40441 E=     -120.6260512568 steps=   86 RMS= 0.58194E-02                               t=     2457.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40442 E=     -119.7525432095 steps=   75 RMS= 0.71877E-02                               t=     2457.6
guidesymcheck> new minimum improves the energy from     -120.5254796     to     -120.6260513    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40443 E=    -119.087273933381     steps=  139 RMS= 0.72375E-02 Markov E=    -120.626051256795     t=     2457.7
guidesymopt> initial guidesym value for identity orientation=    -20.10562181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47597790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93993317     iterations=    11 aa     0.700711         1.41050        0.971858    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72945423     iterations=     8 aa     -1.20864        0.511084        -1.99660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47597790     iterations=    11 aa     -2.30447       -0.595903       -0.523889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21491104     iterations=    10 aa    -0.463716        -2.07278         2.17644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04762649     iterations=     9 aa     -1.27281        0.919491         1.90954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39622580     iterations=     9 aa     -1.83607         2.13172         1.25920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14617869     iterations=     7 aa    -0.301495         3.11660       -0.771139E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50329596     iterations=    11 aa     0.902072       -0.428059        0.869810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90227026     iterations=    16 aa    -0.250513         1.80295       -0.466646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41121859     iterations=    13 aa     0.209690         1.13527         1.06131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18773597     iterations=    21 aa      2.36807        0.228174        0.250622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21491104     iterations=    10 aa     -1.23696         1.02792       -0.854232    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72945423     iterations=    12 aa    -0.577207       -0.919178        0.506311    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92040402     iterations=    12 aa      2.36663        0.885672         1.29918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47597790     iterations=    11 aa     -1.44824        -1.81535        0.116287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15071003     iterations=     9 aa      1.05610         1.52085         1.85797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18773597     iterations=    12 aa      1.89573         1.68335        0.806505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14617869     iterations=     7 aa     0.476798        -3.11660        0.767012E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50329596     iterations=    17 aa    -0.784071         2.05182       -0.328065    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92040402     iterations=    10 aa      2.33746         1.08802         1.35557    
guidesymopt> BEST orientation guidesym value     -20.92040402     for aa      2.366626533        0.8856719154         1.299176813     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6260513     RMS=    0.7237458681E-02
guidesymcheck> mean and sd:         0.4007233190        0.2959590436 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4014666592        0.3000261592 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40444 E=    -120.695534357519     steps=   78 RMS= 0.70733E-02 Markov E=    -120.626051256795     t=     2457.8
guidesymopt> initial guidesym value for identity orientation=    -19.94467423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46194187    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46194187     iterations=    11 aa     -2.46238        0.257720       -0.881648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24981179     iterations=    12 aa     -1.61664        -2.64532         1.56601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24048812     iterations=    11 aa      1.55839        0.104301       -0.591785E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83957297     iterations=    15 aa      1.11515         1.99299       -0.551367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07105304     iterations=     6 aa    -0.558856       -0.736661         2.03699    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46194187     iterations=    11 aa     0.916371        -2.41322         1.05628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68580207     iterations=     9 aa    -0.169421       -0.511150         2.47795    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61881534     iterations=    14 aa     0.722890        -1.27219         2.40684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76599336     iterations=    15 aa     -1.76484         1.44943         1.85509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83957297     iterations=     9 aa    -0.898307       -0.589111        -1.82236    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61881534     iterations=    13 aa     0.601137        -1.27883         2.28296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73125610     iterations=     8 aa    -0.661455       -0.941125       -0.383686    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61881534     iterations=    21 aa      2.15582        0.144272       -0.769782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62277064     iterations=    15 aa     0.161227       -0.362537        0.239784    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12697946     iterations=    19 aa    -0.239267E-01    0.745205        -1.64404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87888943     iterations=    10 aa    -0.511906        -2.79909       -0.277868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24111241     iterations=    14 aa     0.887957       -0.606264       -0.298716E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61881534     iterations=    13 aa     -1.05230       -0.331996       -0.720708    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61881534     iterations=    12 aa      2.20057       -0.737107        -1.18750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24048812     iterations=    12 aa     0.603821        -1.94297        -2.01380    
guidesymopt> BEST orientation guidesym value     -20.61881534     for aa     0.6011365581        -1.278829382         2.282960436     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6955344     RMS=    0.7073311304E-02
guidesymcheck> mean and sd:         0.4779373982        0.3932770571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9390571734        1.9390571734       -3.5306968903
guidesymcheck> mean and sd:         0.4245116055        0.3126132173 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40445 E=    -119.085137886797     steps=  138 RMS= 0.58837E-02 Markov E=    -120.695534357519     t=     2457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40446 E=    -119.573598781970     steps=   88 RMS= 0.67870E-02 Markov E=    -120.695534357519     t=     2457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40447 E=    -119.174601831551     steps=   98 RMS= 0.75440E-02 Markov E=    -120.695534357519     t=     2458.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40448 E=    -119.462198615004     steps=  171 RMS= 0.71919E-02 Markov E=    -120.695534357519     t=     2458.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40449 E=    -120.274714306759     steps=   75 RMS= 0.73368E-02 Markov E=    -120.695534357519     t=     2458.1
guidesymopt> initial guidesym value for identity orientation=    -20.22614499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25233966    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52045370     iterations=    10 aa    -0.659364         2.07829       -0.391132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25233966     iterations=    10 aa     0.550400E-01   -0.300095E-01    0.415299    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89025140     iterations=     9 aa    -0.571241       -0.929780        0.628588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10406255     iterations=    18 aa    -0.984435       -0.137888         2.75408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56774989     iterations=     5 aa     -2.18424       -0.295634        0.869477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18201794     iterations=    13 aa     -1.10971       -0.351588        -2.32790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06773348     iterations=     7 aa     -1.45055        0.564329         2.13495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56774989     iterations=    13 aa     -1.37300         1.57899       -0.310998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18518060     iterations=    10 aa      1.25693         1.29888        -1.32174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10334069     iterations=    16 aa     -1.38397       -0.107004        -1.93563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56774989     iterations=    15 aa     -2.18145       -0.509768        0.972599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22000916     iterations=    10 aa      1.90328        0.155562        0.960812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01565734     iterations=     9 aa     -1.74220        -2.70583       -0.428837    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09531563     iterations=    22 aa     0.468659        -2.20335       -0.568842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68609915     iterations=    12 aa     0.336961       -0.998379         1.99646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10406255     iterations=    13 aa     0.163387        0.696356       -0.926550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89025140     iterations=    13 aa    -0.514249         2.31816         1.26693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63620501     iterations=     9 aa     -2.26142         1.13838        -1.30247    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09531563     iterations=    11 aa     -2.19112        -1.78664        -1.45082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56774989     iterations=     6 aa     -2.04796        0.497706        0.438697    
guidesymopt> BEST orientation guidesym value     -21.09531563     for aa     -2.191120592        -1.786642981        -1.450821476     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2747143     RMS=    0.7336833904E-02
guidesymcheck> mean and sd:         0.3803810653        0.2996817847 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3509291094        1.3509291094       -3.8994360875
guidesymcheck> mean and sd:         0.3854004749        0.3107478056 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.3261946638        1.6953499172       -3.8106868178
      23        1.4420435456        2.0501215307       -3.1450448040
guidesymcheck> suggest replacing atom       23 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40450 E=     -119.3322768562 steps=   95 RMS= 0.59390E-02                               t=     2458.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40451 E=     -118.9160200054 steps=  133 RMS= 0.76357E-02                               t=     2458.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40452 E=    -119.047361913852     steps=  123 RMS= 0.71939E-02 Markov E=    -120.274714306759     t=     2458.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40453 E=    -119.345864974573     steps=   72 RMS= 0.79381E-02 Markov E=    -120.274714306759     t=     2458.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40454 E=    -118.728122828089     steps=  129 RMS= 0.61026E-02 Markov E=    -120.274714306759     t=     2458.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40455 E=    -118.704034160118     steps=   73 RMS= 0.58665E-02 Markov E=    -120.274714306759     t=     2458.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40456 E=    -120.180727671546     steps=   83 RMS= 0.79949E-02 Markov E=    -120.274714306759     t=     2458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40457 E=    -120.273036118705     steps=   78 RMS= 0.67174E-02 Markov E=    -120.274714306759     t=     2458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40458 E=    -120.114578181950     steps=  104 RMS= 0.70576E-02 Markov E=    -120.273036118705     t=     2458.7
guidesymopt> initial guidesym value for identity orientation=    -19.77524754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08754188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05838542     iterations=     9 aa     0.495863E-01    -1.24627        -1.79067    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33376518     iterations=    16 aa    -0.830494       -0.492838       -0.102196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33376518     iterations=    14 aa    -0.163722        -1.06349         1.51129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11059813     iterations=    17 aa     0.772338         1.83952         2.17774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06239641     iterations=     8 aa     -1.26130        0.317739       -0.336388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11020491     iterations=    15 aa     0.452821        0.614523        0.154146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95870510     iterations=    12 aa     0.333906        -1.54661        0.366807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05939664     iterations=    10 aa    -0.972854        0.520650        -1.11591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05838542     iterations=    13 aa     -2.03886        0.491377        0.351316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21767368     iterations=    12 aa     -1.83358        0.991647        0.588943    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.33376518     iterations=    20 aa     -1.04521        0.366181        -1.69191    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91262089     iterations=    19 aa      3.19800       -0.128096E-02   -0.383676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84544572     iterations=     8 aa      1.96286        0.271397         2.39245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12704639     iterations=     7 aa    -0.112968        0.258985        -2.17700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90980613     iterations=     9 aa     0.351462         1.71073        0.661883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28841362     iterations=    10 aa      2.97153        0.961789        -1.38607    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.33376518     iterations=    23 aa     -1.00893        0.656622        -2.11361    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.33376518     iterations=    14 aa      1.10967         1.92722        0.514491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13397081     iterations=     9 aa      1.64765         1.03069        -2.54873    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05902057     iterations=    22 aa     -1.03307        0.121845         1.37742    
guidesymopt> BEST orientation guidesym value     -21.05902057     for aa     -1.033067193        0.1218454462         1.377423675     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1145782     RMS=    0.7057551829E-02
guidesymcheck> mean and sd:         0.3747575008        0.2902247791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3599665706        1.3599665706       -3.3700037987
guidesymcheck> mean and sd:         0.3950165125        0.3418042412 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7465043161        2.4980213537       -3.8211186764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40459 E=    -119.857799078011     steps=  125 RMS= 0.78248E-02 Markov E=    -120.114578181950     t=     2458.8
guidesymopt> initial guidesym value for identity orientation=    -19.78895035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41664720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78743464     iterations=     6 aa     0.173834         1.48937       -0.697509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23911569     iterations=    16 aa     -1.82895         1.34435        0.196293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75850846     iterations=    17 aa     0.359410        0.797300        -1.93421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81122427     iterations=    10 aa     0.278472        0.243687        0.920363E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93919416     iterations=    10 aa      1.44647        0.966663       -0.632231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41664720     iterations=    10 aa     -1.17214         2.41291         1.36923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79358998     iterations=     4 aa    -0.184588        -1.96522        0.197165    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41664720     iterations=     9 aa    -0.228696        -1.01695         1.38592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87284843     iterations=     9 aa      1.85794       -0.245625        0.569829E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78743464     iterations=    15 aa      1.02800        -1.36097        0.499879    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82554082     iterations=    12 aa    -0.910428        -2.30263        -1.12374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87284843     iterations=     6 aa     -1.26277        0.124727        0.128226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87351598     iterations=    11 aa      1.08154        -1.13548        -1.33432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41664720     iterations=    18 aa     0.857939        -1.18829         2.84115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93919416     iterations=    19 aa      1.49923        0.901814       -0.701742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23911569     iterations=    13 aa     0.641688         2.41142       -0.995166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57381358     iterations=    10 aa     -1.10730        -2.38323         1.25022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02066460     iterations=    15 aa      1.19966       -0.758104        -2.20999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73287193     iterations=     6 aa      1.40726         1.93071       -0.394821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94420934     iterations=     9 aa    -0.200553        -2.99570       -0.377626    
guidesymopt> BEST orientation guidesym value     -20.82554082     for aa    -0.9104280533        -2.302632741        -1.123744025     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8577991     RMS=    0.7824772442E-02
guidesymcheck> mean and sd:         0.4362852003        0.3671601611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.2046751959        2.2046751959       -3.6721703555
guidesymcheck> mean and sd:         0.4126792450        0.2878300142 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40460 E=    -119.350701237878     steps=  133 RMS= 0.65582E-02 Markov E=    -119.857799078011     t=     2458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40461 E=    -119.745080378880     steps=  103 RMS= 0.77316E-02 Markov E=    -119.857799078011     t=     2459.0
guidesymopt> initial guidesym value for identity orientation=    -19.94123694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60787950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05884801     iterations=    12 aa    -0.704758         1.55365        -1.99239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27812016     iterations=    11 aa     0.828390        0.582906       -0.349058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13082074     iterations=    11 aa     0.461936       -0.903661       -0.602694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12588590     iterations=     6 aa     -1.94376         2.01600         1.54881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54172680     iterations=    19 aa    -0.799624        0.312343         1.14264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02712656     iterations=    12 aa      1.74820        -1.73219        -1.35559    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60787950     iterations=    11 aa     0.482228        -2.09202       -0.723281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09051807     iterations=    10 aa     -2.31691       -0.813374         1.46260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85950250     iterations=     6 aa     0.132401E-01    0.387251         2.05181    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60787950     iterations=    12 aa    -0.188262         1.13815        -1.18373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05854798     iterations=    10 aa    -0.811709E-01    0.111474       -0.756003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00971248     iterations=    17 aa     0.196451         1.55610       -0.255932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02712656     iterations=    13 aa     0.374024        -1.38551         2.41598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27812016     iterations=    22 aa     -1.00550         1.07640         2.66960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10533315     iterations=     7 aa    -0.707500       -0.814183        -2.88183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27812016     iterations=    14 aa      1.10124        -1.01565        -2.71828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27812016     iterations=    18 aa     0.902203        -2.27631         1.22808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00971248     iterations=    14 aa      1.49586       -0.981880         1.44687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02712656     iterations=     9 aa     -1.10549        0.178642        -1.10975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27812016     iterations=    10 aa      1.07627        0.129438        -1.24400    
guidesymopt> BEST orientation guidesym value     -20.60787950     for aa     0.4822276190        -2.092023655       -0.7232813368     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7450804     RMS=    0.7731648661E-02
guidesymcheck> mean and sd:         0.4609130845        0.3747904431 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4313952775        0.3402387671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4712881046        2.9425762092       -3.3898476870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40462 E=    -118.905274912810     steps=  115 RMS= 0.79998E-02 Markov E=    -119.745080378880     t=     2459.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40463 E=    -119.612192524097     steps=  188 RMS= 0.60072E-02 Markov E=    -119.745080378880     t=     2459.2
guidesymopt> initial guidesym value for identity orientation=    -20.01332497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44596318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12065151     iterations=     6 aa    -0.109850         1.66450         2.27725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37869905     iterations=    11 aa    -0.888740       -0.157750        -1.18408    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48259866     iterations=     9 aa     0.951543         1.72615         1.56959    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15267381     iterations=    18 aa      1.10924         2.12155        0.866001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17294566     iterations=     9 aa      1.66902        0.308637        -1.66086    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70055318     iterations=    11 aa    -0.290741         1.00226       -0.795985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48259866     iterations=    16 aa      1.57227        0.713471        0.677791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48259866     iterations=     7 aa     0.681599        -1.92047        -1.70343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88008664     iterations=    12 aa      2.33234         1.78370        0.180077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59076764     iterations=    15 aa     -2.19155       -0.341064       -0.544828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45950447     iterations=     8 aa     0.504888       -0.996099       -0.923699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37869905     iterations=    22 aa    -0.172149       -0.874730         1.06530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48259866     iterations=    20 aa     -1.32207       -0.760353        0.888772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55520409     iterations=    12 aa    -0.181303E-01    -2.26355        0.815193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59076764     iterations=     9 aa     0.908864        0.380060       -0.439483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09627423     iterations=     8 aa     0.396352         3.04492       -0.175003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37869905     iterations=    10 aa     0.801578E-01   -0.947456         1.58167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00991701     iterations=     9 aa     -1.02129         1.53572        -1.05141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09627423     iterations=    14 aa     0.273439E-02   -0.151020        -1.79221    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70055318     iterations=     9 aa      2.24218       -0.250712        0.844166    
guidesymopt> BEST orientation guidesym value     -20.70055318     for aa    -0.2907410754         1.002262691       -0.7959851916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6121925     RMS=    0.6007242257E-02
guidesymcheck> mean and sd:         0.4617696908        0.4052524244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.6485530264        2.6485530264       -3.1451553594
guidesymcheck> mean and sd:         0.4817917965        0.4058419461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.3175842209        4.9661372473       -3.1451553594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40464 E=    -119.481329450333     steps=  154 RMS= 0.70034E-02 Markov E=    -119.612192524097     t=     2459.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40465 E=    -120.074690156115     steps=   98 RMS= 0.71445E-02 Markov E=    -119.612192524097     t=     2459.4
guidesymopt> initial guidesym value for identity orientation=    -20.27697906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30166215    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34383697     iterations=    10 aa     0.917550         1.47785       -0.551652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17898099     iterations=    12 aa    -0.640311       -0.802853       -0.654161    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03835580     iterations=     7 aa     0.486531        0.884133        0.613508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75345881     iterations=    13 aa      1.16796         1.81383        0.380645    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03835580     iterations=    14 aa      1.09599       -0.731737        -2.36092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48696898     iterations=     9 aa    -0.166210         2.06088        -1.73324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99703678     iterations=    13 aa     -2.19432        0.492488        0.524819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21536479     iterations=    11 aa     0.457519        0.632043        -2.67825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30166215     iterations=     7 aa      2.58586        -1.70268        0.341721E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03835580     iterations=     7 aa     -1.10506        -1.86865        0.351605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09518465     iterations=    12 aa     -1.68436         1.54643        0.896376    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03835580     iterations=     5 aa     0.606675        0.791033        0.336991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75345881     iterations=    21 aa      2.10819        0.533332       -0.495231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47844152     iterations=    20 aa     0.259142       -0.254009        -2.36433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58971092     iterations=     9 aa    -0.272525        -1.95398         2.18311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69037876     iterations=    14 aa    -0.516298       -0.708276        0.604528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55190945     iterations=     8 aa      1.23816        -1.31360       -0.735470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69037876     iterations=     8 aa    -0.939788        0.403029        -1.89839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56510764     iterations=    11 aa     -1.47873        0.975381         1.44122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77696437     iterations=     9 aa      2.29364        0.982060         1.35339    
guidesymopt> BEST orientation guidesym value     -21.03835580     for aa     0.4865313243        0.8841332876        0.6135078833     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0746902     RMS=    0.7144533454E-02
guidesymcheck> mean and sd:         0.4363261451        0.3341510986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5345143731        1.5345143731       -3.3971963877
guidesymcheck> mean and sd:         0.4500073595        0.3946885476 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.6395722905        2.4151503951       -2.9851463723
      60        2.0449973163        2.8495367604       -3.5110273032
guidesymcheck> suggest replacing atom       60 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40466 E=     -119.7954591683 steps=   62 RMS= 0.57954E-02                               t=     2459.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40467 E=     -120.0692134443 steps=  118 RMS= 0.69537E-02                               t=     2459.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40468 E=    -119.533441995278     steps=   86 RMS= 0.69890E-02 Markov E=    -120.074690156115     t=     2459.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40469 E=    -119.777947658493     steps=   90 RMS= 0.67112E-02 Markov E=    -120.074690156115     t=     2459.6
guidesymopt> initial guidesym value for identity orientation=    -20.50976302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10094957    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10094957     iterations=    10 aa     -1.20566       -0.700971         2.31847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70004171     iterations=    21 aa    -0.337099         1.55543        0.417848    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49017736     iterations=    13 aa     -1.50594        -1.05072         1.69400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83530770     iterations=    14 aa     0.482873        -1.00627       -0.511561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59843441     iterations=     9 aa    -0.973156        0.823963        0.784491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37171759     iterations=     9 aa      1.02632        0.858456        0.821021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44499280     iterations=    18 aa     -1.83169       -0.360140        -2.41033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55728399     iterations=    14 aa    -0.786501        -2.56956         1.79756    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17336873     iterations=    15 aa    -0.966337E-01     1.05791         1.63648    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17336873     iterations=    12 aa    -0.166725        -2.32148        0.782852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59843441     iterations=    10 aa     -1.39798        0.270806         1.64462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37807468     iterations=     8 aa      1.18167         1.01122        -1.69162    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22684983     iterations=    23 aa     -2.52889         1.61515         1.57729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10094957     iterations=    11 aa     -1.11565        0.157009         1.17289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10094957     iterations=    10 aa      1.04492         1.13372        -2.64454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10094957     iterations=    10 aa     0.865904E-01    -2.21383       -0.870505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17336873     iterations=    12 aa      1.07598       -0.477842        -2.16252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17336873     iterations=    10 aa     0.580928        0.736416        0.245459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58975965     iterations=    11 aa     -1.14969        -1.00208         1.41798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43823871     iterations=     9 aa      1.00850       -0.991235        -1.07561    
guidesymopt> BEST orientation guidesym value     -21.22684983     for aa     -2.528894970         1.615152456         1.577289528     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7779477     RMS=    0.6711190556E-02
guidesymcheck> mean and sd:         0.4232757523        0.3099960295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4112861231        1.4112861231       -3.0397122053
guidesymcheck> mean and sd:         0.4350656766        0.3546006403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5498598206        2.3151850962       -3.6670294381
      58        1.8585453545        3.1398360560       -3.3867080070
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40470 E=     -119.3944261730 steps=   86 RMS= 0.78460E-02                               t=     2459.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40471 E=     -120.5010338215 steps=  126 RMS= 0.71815E-02                               t=     2459.7
guidesymcheck> new minimum improves the energy from     -119.7779477     to     -120.5010338    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40472 E=    -118.690962713464     steps=   98 RMS= 0.79168E-02 Markov E=    -120.501033821516     t=     2459.8
guidesymopt> initial guidesym value for identity orientation=    -20.34184421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03721810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60147758     iterations=    13 aa     -1.24577        -1.20936        -1.04434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85616358     iterations=    16 aa     -1.12070       -0.478948         2.14212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20081203     iterations=     7 aa     -1.36910       -0.595468        -1.02091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55435661     iterations=    17 aa    -0.938373         3.26196        0.146227    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03721810     iterations=    10 aa     -1.96896         1.00280        0.329406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00710911     iterations=    17 aa    -0.402831       -0.930280        0.675998    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60147758     iterations=    21 aa     -1.22469        -1.22409        -1.02303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53656924     iterations=     7 aa     0.579531        -1.11337        0.222278    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03721810     iterations=    15 aa     0.274628       -0.955077       -0.968815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20081203     iterations=     8 aa     0.561968        -1.48501         1.45847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00710911     iterations=    11 aa     -1.13813        0.671499        -2.36798    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03721810     iterations=    10 aa     -2.23766        0.385333        0.654773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00710911     iterations=    20 aa      1.72365        -2.33406        -1.55161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57240925     iterations=    11 aa    -0.526958       -0.606180        -2.21250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54244244     iterations=    10 aa     0.199562         1.28759        0.406540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57039501     iterations=    15 aa     0.173608        0.486072        -1.50431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53656924     iterations=     7 aa     0.292606        -1.22001       -0.201045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55435661     iterations=    18 aa     -3.18609       -0.536559       -0.397507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28604182     iterations=    10 aa     -1.38775        0.876792        0.553505E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85616358     iterations=    17 aa    -0.776092        0.587312        0.247033    
guidesymopt> BEST orientation guidesym value     -21.03721810     for aa     -2.237655609        0.3853325362        0.6547725910     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5010338     RMS=    0.7916788333E-02
guidesymcheck> mean and sd:         0.4207338256        0.2709945036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370667816        0.2942424959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.3529017478        2.2077853552       -3.6654390819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40473 E=    -119.898485699443     steps=  140 RMS= 0.66115E-02 Markov E=    -120.501033821516     t=     2459.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40474 E=    -119.939724687183     steps=   92 RMS= 0.78850E-02 Markov E=    -120.501033821516     t=     2460.0
guidesymopt> initial guidesym value for identity orientation=    -20.32683879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36214778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38823680     iterations=    10 aa     0.639983        -1.04649        0.704735    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07755489     iterations=    15 aa    -0.117885         2.32897       -0.863685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96888590     iterations=    33 aa     0.928186        0.423901       -0.555305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69097830     iterations=    16 aa     -1.12600       -0.490404E-01   -0.381689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23987219     iterations=    13 aa     -1.22768         2.90884        0.544263    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07755489     iterations=     8 aa     -1.82491         1.21059        0.155992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25300263     iterations=     6 aa     -1.48505        0.421710        0.360215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25300263     iterations=     8 aa     -1.60507       -0.173473        0.961899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36192270     iterations=     8 aa      1.97614         1.67691        0.371734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96888590     iterations=    17 aa    -0.493856         1.18679         2.20441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36214778     iterations=    15 aa    -0.666198         3.10852       -0.345381E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96888590     iterations=    14 aa    -0.955207        -1.94750        0.445210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04133078     iterations=    12 aa      2.32125         1.59181         1.18954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31971761     iterations=     6 aa     0.814739        -1.54763        0.185985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32421869     iterations=     7 aa      1.51247        -1.44356        -1.81827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36214778     iterations=    17 aa     -2.98210       -0.904666       -0.557251E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07755489     iterations=    12 aa     -2.24922        -1.14642         1.21654    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07755489     iterations=    21 aa     0.559705       -0.784504       -0.419476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04133078     iterations=    15 aa     0.733398        -2.25505       -0.389541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89224934     iterations=     9 aa     -1.08742        0.112183        -1.65948    
guidesymopt> BEST orientation guidesym value     -21.07755489     for aa    -0.1178849079         2.328971272       -0.8636854760     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9397247     RMS=    0.7884954958E-02
guidesymcheck> mean and sd:         0.4631834580        0.3008999836 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4681013003        0.3209746493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5001385919        2.5492730066       -3.3887804592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40475 E=    -119.983467023032     steps=   55 RMS= 0.76236E-02 Markov E=    -119.939724687183     t=     2460.0
guidesymopt> initial guidesym value for identity orientation=    -20.28830724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37305013    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84516163     iterations=    18 aa     -2.45877         1.60697         1.51606    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01118427     iterations=    21 aa    -0.956354       -0.262471         2.11750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87832101     iterations=    10 aa      1.15600       -0.392973        -1.86057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87832101     iterations=     9 aa     0.852668        0.579578       -0.206158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00319973     iterations=    17 aa     -1.74761         1.32988        0.740353E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83469457     iterations=     8 aa     0.934866         2.23867        0.311343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87832101     iterations=    10 aa      1.13016       -0.711828        -2.25846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33687840     iterations=    10 aa     -1.60306       -0.566746       -0.589906    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01118427     iterations=    13 aa     0.333575E-01    0.876757        -1.40208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83469457     iterations=    12 aa      2.38146        -1.51550        -1.07849    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84516163     iterations=     8 aa     0.222203        -1.09555         1.74177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00319973     iterations=    15 aa     0.609320       -0.729135       -0.292542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55826258     iterations=     8 aa     -2.18984       -0.602318E-01    -1.35366    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01118427     iterations=     8 aa     -2.18254        -1.88999        -1.22416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66262252     iterations=     6 aa     0.438702        -1.63689         2.65741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37305013     iterations=    12 aa     -1.55971        -2.66618       -0.488301E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37161647     iterations=     7 aa     -2.44443         1.37273       -0.486080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40868456     iterations=     8 aa     0.567407         1.64583         1.64375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87832101     iterations=    14 aa     0.660283        0.794977        0.304685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00319973     iterations=    16 aa     0.992068       -0.125774         1.08695    
guidesymopt> BEST orientation guidesym value     -21.01118427     for aa     0.3335751533E-01    0.8767566851        -1.402081107     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9834670     RMS=    0.7623621832E-02
guidesymcheck> mean and sd:         0.4558907473        0.3719182723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.0043803785        2.0043803785       -3.4728546295
guidesymcheck> mean and sd:         0.4777903921        0.3784233237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7271902326        2.7091698217       -3.2177971339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40476 E=    -119.624408855715     steps=  121 RMS= 0.68071E-02 Markov E=    -119.983467023032     t=     2460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40477 E=    -119.807641942721     steps=  131 RMS= 0.75993E-02 Markov E=    -119.983467023032     t=     2460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40478 E=    -119.255024932190     steps=  126 RMS= 0.72692E-02 Markov E=    -119.983467023032     t=     2460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40479 E=    -119.527291260242     steps=   93 RMS= 0.63853E-02 Markov E=    -119.983467023032     t=     2460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40480 E=    -119.979615833949     steps=   74 RMS= 0.74394E-02 Markov E=    -119.983467023032     t=     2460.4
guidesymopt> initial guidesym value for identity orientation=    -20.37143656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45657581    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77447486     iterations=    18 aa    -0.779367         2.51059        0.810076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55388326     iterations=    18 aa     0.797579        0.961293       -0.406652    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88907067     iterations=    11 aa      2.28103        0.186590       -0.809001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45993681     iterations=    12 aa    -0.822197         1.25069        -1.43639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77447486     iterations=    11 aa      2.60967       -0.758411       -0.931274    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90520945     iterations=    11 aa     0.979462        -1.17055        -2.76441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29270044     iterations=     8 aa    -0.963168        -1.85485        -1.57178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42099208     iterations=     5 aa     -1.80075        -2.34527        0.293442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53644073     iterations=    10 aa     0.782652        -1.84662        -1.21761    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15811356     iterations=    10 aa    -0.417762        -2.47092       -0.802256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90520945     iterations=    12 aa      1.08711        0.168550E-01    -1.25427    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15811356     iterations=    21 aa     0.238305        0.895028        -1.79564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70026974     iterations=     9 aa     0.912583         1.16871       -0.889257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90520945     iterations=     8 aa      1.10571       -0.732905E-01    -1.40038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01466830     iterations=     9 aa     -2.35658       -0.514794        0.982863    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15811356     iterations=     9 aa    -0.964228       -0.498907         2.51580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90520945     iterations=    15 aa    -0.372898         1.19865         2.09034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32170930     iterations=    13 aa      1.31428         1.67776         2.09515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01466830     iterations=    21 aa     -2.35788       -0.452144        0.959669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45657581     iterations=    10 aa      2.60690        -1.67867        0.890751E-01
guidesymopt> BEST orientation guidesym value     -21.15811356     for aa    -0.4177615857        -2.470919758       -0.8022562807     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9796158     RMS=    0.7439426806E-02
guidesymcheck> mean and sd:         0.4654488669        0.3705577474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7552496374        1.7552496374       -3.2658704531
guidesymcheck> mean and sd:         0.4482461967        0.3706828829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8733975925        2.9743416565       -3.5694384487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40481 E=    -120.283505551873     steps=  137 RMS= 0.69456E-02 Markov E=    -119.979615833949     t=     2460.5
guidesymopt> initial guidesym value for identity orientation=    -20.22935751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96606090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67068609     iterations=    10 aa     0.750873E-01   -0.962082         1.41270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92391670     iterations=     8 aa     0.366089         2.15450        -1.04851    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96606090     iterations=    17 aa     -1.21690        -1.80421        0.303037    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48260699     iterations=    16 aa    -0.297107        0.231097        0.305796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36140053     iterations=     7 aa      1.56313        0.599332       -0.197382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70539677     iterations=    12 aa     -1.25913       -0.996300         1.44496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71790408     iterations=    16 aa      2.20999         1.39834         1.42590    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97983845     iterations=    12 aa     0.858351        0.259824         1.55339    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97983845     iterations=    13 aa    -0.910907         2.25456       -0.628582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65061118     iterations=    14 aa    -0.418105         1.36721        0.718642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96606090     iterations=    11 aa     -1.80104        -1.19976       -0.145255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68504705     iterations=    14 aa    -0.577166       -0.784753        0.157884    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97983845     iterations=    16 aa     0.685860        0.935244         2.71890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28175144     iterations=    15 aa      1.40545         2.19564       -0.485917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46175497     iterations=     8 aa      1.05721        -2.13568       -0.819441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65061118     iterations=    15 aa     0.806042         1.18688       -0.762937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79121741     iterations=    22 aa     -1.31598        -2.31883        -1.07263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59274331     iterations=    21 aa      1.16204        0.749365        -1.47038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42800158     iterations=    12 aa     0.132803       -0.199413        0.578417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38163030     iterations=     9 aa     0.358345        0.373910        0.576459    
guidesymopt> BEST orientation guidesym value     -20.97983845     for aa    -0.9109068035         2.254563538       -0.6285820285     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2835056     RMS=    0.6945581507E-02
guidesymcheck> mean and sd:         0.4889889363        0.4771100126 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        2.0193792799        2.0193792799       -3.4667705249
      60        2.1109502878        2.1109502878       -3.4925404573
      58        2.1855296438        2.1855296438       -3.2806818272
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40482 E=     -119.7337610478 steps=   58 RMS= 0.79390E-02                               t=     2460.6
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40483 E=     -119.7584664819 steps=  128 RMS= 0.77692E-02                               t=     2460.6
guidesymcheck> mean and sd:         0.4651517839        0.4368806980 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.0395918101        3.3993292194       -3.7779261087
      58        2.4009360372        4.5864656810       -3.6687426830
guidesymcheck> suggest replacing atom       58 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40484 E=     -119.4556713486 steps=   70 RMS= 0.65849E-02                               t=     2460.7
guidesymcheck> suggest replacing atom       49 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40485 E=     -118.9295287137 steps=   67 RMS= 0.72314E-02                               t=     2460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40486 E=    -119.284572079574     steps=  118 RMS= 0.68554E-02 Markov E=    -120.283505551873     t=     2460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40487 E=    -120.283213548567     steps=   60 RMS= 0.71356E-02 Markov E=    -120.283505551873     t=     2460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40488 E=    -119.844710713929     steps=   91 RMS= 0.58151E-02 Markov E=    -120.283213548567     t=     2460.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40489 E=    -119.415908919886     steps=  103 RMS= 0.65245E-02 Markov E=    -120.283213548567     t=     2460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40490 E=    -120.273593765113     steps=   76 RMS= 0.69704E-02 Markov E=    -120.283213548567     t=     2461.0
guidesymopt> initial guidesym value for identity orientation=    -20.20945586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88161866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50714356     iterations=     9 aa      1.23500        -1.49091         1.18513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57649537     iterations=    16 aa     0.571902        -1.62232         2.79572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53952536     iterations=    24 aa     0.145355        -1.20473         1.92697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57992860     iterations=    19 aa     -1.19421         1.01920        -2.90733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31529716     iterations=     8 aa      1.84974        -1.85954        0.589790    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88161866     iterations=    19 aa     0.986189        0.205671       -0.994657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50714356     iterations=     7 aa    -0.432929         1.34919        0.768627    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11944195     iterations=    17 aa     0.369322       -0.765781        -1.00591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50714356     iterations=    11 aa      1.72630        0.260734        -2.03294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63941568     iterations=    14 aa      2.29224         2.33919        0.202581    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11944195     iterations=    24 aa     -1.62416        -2.37511         1.23716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49381134     iterations=    10 aa      1.54352       -0.957343       -0.406522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32592669     iterations=     9 aa     0.385336E-01   -0.145345        0.930728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50714356     iterations=    11 aa      1.65036        -1.22473         1.48922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75280959     iterations=    11 aa      1.31814        0.255107         1.35634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69434582     iterations=    11 aa     0.425946         2.39419        0.287018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90228077     iterations=    11 aa      2.13957         1.63186        -1.59449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48312268     iterations=    12 aa      1.58282       -0.760354         1.89600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57992860     iterations=    18 aa      2.39290       -0.132123        -1.09249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88161866     iterations=    18 aa     -1.12209        -1.89037        0.326038    
guidesymopt> BEST orientation guidesym value     -21.11944195     for aa     0.3693224016       -0.7657809021        -1.005906632     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2735938     RMS=    0.6970370658E-02
guidesymcheck> mean and sd:         0.4503444069        0.3718937166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8215956603        1.8215956603       -3.2773462947
guidesymcheck> mean and sd:         0.4908621198        0.4560675874 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.9232668265        3.2107439365       -3.6364506489
      58        2.0881427890        3.9097384493       -3.2773462947
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40491 E=     -120.3510031444 steps=   87 RMS= 0.62970E-02                               t=     2461.1
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40492 E=     -119.2241272993 steps=   54 RMS= 0.66963E-02                               t=     2461.1
guidesymcheck> new minimum improves the energy from     -120.2735938     to     -120.3510031    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40493 E=    -119.296474236723     steps=   94 RMS= 0.59123E-02 Markov E=    -120.351003144354     t=     2461.2
guidesymopt> initial guidesym value for identity orientation=    -20.18182030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21448491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11366897     iterations=    10 aa     0.103147        0.883255       -0.411956    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54429857     iterations=     6 aa      2.34952        0.523082       -0.344232    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69110083     iterations=    10 aa     -1.94112         1.49993        -1.71485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36532667     iterations=     7 aa    -0.982660E-01   -0.108116        -1.16817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21770023     iterations=    14 aa     0.890665        -2.37141        0.245634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66112755     iterations=    10 aa      2.59751        0.197530       -0.866004    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59768853     iterations=    19 aa      1.30292         1.73650       -0.837767E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98087546     iterations=    12 aa     0.488389       -0.939239       -0.274603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66565338     iterations=     9 aa     -2.03354        -2.15996       -0.172236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52012643     iterations=    15 aa     -1.46223         1.40200       -0.584153    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08524630     iterations=    16 aa    -0.362148         2.39824       -0.824014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44130638     iterations=    14 aa    -0.958882       -0.466821        0.423088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52012643     iterations=    17 aa     -2.00338       -0.515337E-01    0.435076    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08524630     iterations=     9 aa     0.717208       -0.488749       -0.280433E-03
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43505771     iterations=     8 aa    -0.719666         1.27616        -1.29879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69110083     iterations=     8 aa      1.28402        -2.00904         1.64201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84221105     iterations=    15 aa     0.207316E-01     1.19585         1.56410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21770023     iterations=     8 aa     0.633112        -2.44222        0.161113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55498692     iterations=    11 aa      2.29907        0.964530         1.32070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62289651     iterations=    12 aa      2.46059       -0.304631        0.690579    
guidesymopt> BEST orientation guidesym value     -21.08524630     for aa    -0.3621478359         2.398243930       -0.8240141396     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3510031     RMS=    0.5912258572E-02
guidesymcheck> mean and sd:         0.4720401284        0.3878177746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7360014622        1.7360014622       -3.5951625183
guidesymcheck> mean and sd:         0.4636634268        0.3651979735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40494 E=    -119.643386752751     steps=  116 RMS= 0.73390E-02 Markov E=    -120.351003144354     t=     2461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40495 E=    -119.395047483877     steps=  156 RMS= 0.46603E-02 Markov E=    -120.351003144354     t=     2461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40496 E=    -120.318771425525     steps=   80 RMS= 0.70846E-02 Markov E=    -120.351003144354     t=     2461.4
guidesymopt> initial guidesym value for identity orientation=    -20.23785757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82425593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48196239     iterations=    24 aa     -1.12176        -1.02663        0.984693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58052695     iterations=    12 aa    -0.951759       -0.615059         2.60427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79645410     iterations=     7 aa      1.03892        0.334166       -0.710019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51952239     iterations=    17 aa      1.69469       -0.353528E-01     2.27128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62215826     iterations=     8 aa     0.524343         1.08899       -0.502307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42610608     iterations=    10 aa     0.101368        0.325441        0.692155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48722150     iterations=     8 aa     -1.22668        0.585663       -0.317512    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82425593     iterations=     9 aa     0.435201       -0.962803       -0.343473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50142279     iterations=     9 aa      1.80272        -1.08376         1.61538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51208232     iterations=     9 aa      1.93589        -1.60620       -0.258218E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31054023     iterations=    13 aa    -0.528689        0.235002         1.55583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39918772     iterations=     9 aa    -0.181968       -0.120138E-01    -2.00629    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95060536     iterations=    20 aa      1.17840       -0.541041         3.07736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55953803     iterations=     8 aa      2.21582         2.04472        0.627295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71007764     iterations=     9 aa      1.94368        0.390244       -0.389573E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43693536     iterations=     9 aa      1.44910         1.84116         2.19685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72219479     iterations=     9 aa    -0.723255        -2.41172        -1.28954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79645410     iterations=     8 aa      1.15759       -0.779841        -2.27935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72219479     iterations=    11 aa     0.970075        -1.97839       -0.562590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39918772     iterations=     9 aa    -0.689522E-01   -0.136839        0.652529E-01
guidesymopt> BEST orientation guidesym value     -20.95060536     for aa      1.178402338       -0.5410407007         3.077358299     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3187714     RMS=    0.7084589252E-02
guidesymcheck> mean and sd:         0.4479685449        0.3336123911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.5630574809        1.5630574809       -3.6958806652
guidesymcheck> mean and sd:         0.4285451738        0.3112729217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9137782233        2.5358223947       -3.6661645690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40497 E=    -120.077525685318     steps=   94 RMS= 0.71836E-02 Markov E=    -120.318771425525     t=     2461.5
guidesymopt> initial guidesym value for identity orientation=    -20.07838046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42131749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24096557     iterations=    19 aa     0.369619        0.870945       -0.837756    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68181683     iterations=    12 aa     -1.43156         1.47023       -0.124855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42131749     iterations=    11 aa      2.15601       -0.490658        0.403784E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84142398     iterations=    18 aa     0.616799       -0.604622       -0.518528    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85881186     iterations=    10 aa     0.842590        0.644913       -0.128487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62572187     iterations=     9 aa     -2.32335        0.531291E-01    0.997365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33344852     iterations=    11 aa    -0.528567       -0.486240        -1.76628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42131749     iterations=     8 aa    -0.813323        0.473782       -0.495144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48601653     iterations=    10 aa    -0.147075        -2.89765        0.307252E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81955909     iterations=     8 aa      1.18176         1.19889         2.31523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70234521     iterations=    10 aa      2.50948        0.756635         1.05765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32439194     iterations=    11 aa     -1.99250        0.857576         1.12097    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85881186     iterations=     8 aa    -0.576118        -2.08023        0.689384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38685066     iterations=     9 aa      1.10759         1.36730        0.373932    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00079765     iterations=    16 aa    -0.862618       -0.179337        -1.52598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70234521     iterations=     8 aa      1.96162         2.27603         1.29935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85881186     iterations=    12 aa     -1.71519         2.15933        -1.61394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72991137     iterations=    13 aa     0.576229        -1.19013         1.58581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40206134     iterations=     8 aa    -0.636096E-02     1.73367        0.135008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47275203     iterations=    10 aa     0.593458        0.321033E-01     1.66962    
guidesymopt> BEST orientation guidesym value     -21.00079765     for aa    -0.8626180005       -0.1793366721        -1.525979529     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0775257     RMS=    0.7183618805E-02
guidesymcheck> mean and sd:         0.4092790743        0.2768761936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3832204332        1.3832204332       -3.6068864326
guidesymcheck> mean and sd:         0.4334725531        0.3391292080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0129210874        2.5475744424       -3.8122318022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40498 E=    -119.475804834703     steps=  100 RMS= 0.74415E-02 Markov E=    -120.077525685318     t=     2461.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40499 E=    -120.355443391990     steps=  132 RMS= 0.71639E-02 Markov E=    -120.077525685318     t=     2461.7
guidesymopt> initial guidesym value for identity orientation=    -20.09923036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02580291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62709237     iterations=    24 aa      1.88614        -1.01927         1.69525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77217416     iterations=     9 aa     0.780653       -0.329487        0.182314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38509224     iterations=    13 aa     -2.27719        0.664933         1.52092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57051066     iterations=    11 aa     0.824902        -2.25353       -0.926457    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13648127     iterations=    19 aa    -0.522995         2.44679        0.663129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80700594     iterations=    16 aa     -1.90280        -1.06147         1.12231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81007181     iterations=    17 aa     0.499653        -1.18993        -1.06707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69395893     iterations=    13 aa     -1.05971        0.774215        -1.57054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69395893     iterations=     8 aa      1.78010        0.893402        0.254613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27418622     iterations=     9 aa      2.19258        -1.13316        0.952172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02580291     iterations=    13 aa    -0.309142        -2.17468        0.797241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59358872     iterations=     8 aa     -1.11885        0.875234         1.78187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62709237     iterations=    17 aa    -0.814117        -1.57469       -0.442297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39181263     iterations=     8 aa     -1.67622        0.560545E-01   -0.486977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57906909     iterations=    20 aa      1.73851         1.74269        -1.44525    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13648127     iterations=    12 aa    -0.948757        0.150487        -2.26733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51466466     iterations=     9 aa      2.31585         1.57468       -0.167597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62709237     iterations=    10 aa     -1.45496        -1.17763        -1.02557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42065269     iterations=    14 aa    -0.775617         1.86119        -1.93285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54116847     iterations=    22 aa      1.61946        -1.77470       -0.250022    
guidesymopt> BEST orientation guidesym value     -21.13648127     for aa    -0.9487567020        0.1504869941        -2.267330574     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3554434     RMS=    0.7163911920E-02
guidesymcheck> mean and sd:         0.4536141253        0.4135554605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.2723936849        2.2723936849       -3.8514662721
guidesymcheck> mean and sd:         0.4141421592        0.3373406662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6614661623        2.3589709603       -3.9185295810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40500 E=    -119.488409802871     steps=  121 RMS= 0.71299E-02 Markov E=    -120.355443391990     t=     2461.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40501 E=    -119.065652327046     steps=  123 RMS= 0.67530E-02 Markov E=    -120.355443391990     t=     2461.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40502 E=    -120.334367847781     steps=   54 RMS= 0.78515E-02 Markov E=    -120.355443391990     t=     2461.9
guidesymopt> initial guidesym value for identity orientation=    -20.08150409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66934470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56523783     iterations=    15 aa     -1.24701         1.85119       -0.288582    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89795298     iterations=    14 aa      2.26763        0.989316       -0.595516    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89795298     iterations=    12 aa    -0.938656        0.790958E-01    -2.15856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66934470     iterations=     9 aa     -2.00256       -0.514545        -1.56857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35844208     iterations=     9 aa     0.926049E-01    -2.26722       -0.991801E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54392481     iterations=    19 aa     -1.05095        -1.55207        -2.68672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38995150     iterations=    16 aa      2.30249        0.506866E-02     1.47430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36526733     iterations=    15 aa     -2.88363       -0.919074       -0.830386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56672729     iterations=     7 aa    -0.402122         2.20736        -1.26335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37206913     iterations=    15 aa     -1.58383       -0.766541        0.321733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41121847     iterations=    11 aa      1.43785         2.17197       -0.533442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57182656     iterations=    21 aa    -0.704924E-01    -1.04300        -1.34602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56672729     iterations=     8 aa      1.11927       -0.307539        0.154474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36849172     iterations=     9 aa    -0.505201         2.79637        0.354912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35987530     iterations=    10 aa     0.303121       -0.106390        -2.94588    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96529377     iterations=    27 aa     -2.11869       -0.415438       -0.669618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63106558     iterations=     6 aa      1.91681       -0.937398       -0.898964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66934470     iterations=     9 aa     0.221972         1.37514        0.375129E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39707289     iterations=    14 aa     0.478449        -1.42718        -2.98452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29215831     iterations=     9 aa     0.365689        0.813889         1.62698    
guidesymopt> BEST orientation guidesym value     -20.96529377     for aa     -2.118692158       -0.4154381688       -0.6696178984     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3343678     RMS=    0.7851464021E-02
guidesymcheck> mean and sd:         0.4765487838        0.3407373119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5392428396        1.5392428396       -3.4542454305
guidesymcheck> mean and sd:         0.4597568852        0.3127786788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5022721332        1.5398256548       -3.7854796664
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40503 E=    -120.017064143140     steps=  138 RMS= 0.75825E-02 Markov E=    -120.334367847781     t=     2462.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40504 E=    -119.695573514218     steps=  158 RMS= 0.52017E-02 Markov E=    -120.334367847781     t=     2462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40505 E=    -120.262799630800     steps=   67 RMS= 0.55275E-02 Markov E=    -120.334367847781     t=     2462.1
guidesymopt> initial guidesym value for identity orientation=    -20.36443049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42447918    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65213712     iterations=    11 aa      1.56491       -0.537464        0.682305    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21678246     iterations=    15 aa     0.729914        0.794123        0.148156    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73486240     iterations=    15 aa     0.390708         1.64331       -0.680571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63509758     iterations=     5 aa      1.55672         1.27272        0.559214    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21678246     iterations=    16 aa    -0.332919        -2.14402        0.806822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51919535     iterations=     9 aa      1.84512       -0.370991        -1.19735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96400610     iterations=    18 aa      1.15263         2.01603        0.323615E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94056396     iterations=    11 aa     0.129279E-03    -1.11586        -1.56533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73486240     iterations=    10 aa      1.77801       -0.354164         1.78821    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21678246     iterations=    10 aa    -0.542426        -2.06961        0.689204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68536864     iterations=    16 aa    -0.978520       -0.339144         1.14913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83533821     iterations=     9 aa     0.982891         1.16124         2.30872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68536864     iterations=    11 aa    -0.821715        0.545802       -0.537410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48025419     iterations=    14 aa     -1.15139        -1.58819       -0.652893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68550342     iterations=    10 aa     -1.58766       -0.104666       -0.947295E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21678246     iterations=    20 aa    -0.678277         1.25344         2.31063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94056396     iterations=    12 aa      1.06777        0.810975         2.42220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65213712     iterations=     6 aa     0.818047         1.71713        -1.87354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61663688     iterations=    16 aa      1.35577        -1.45540       -0.556965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49090090     iterations=     5 aa     0.922386         1.25834       -0.658949    
guidesymopt> BEST orientation guidesym value     -21.21678246     for aa     0.7299144636        0.7941231280        0.1481559391     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2627996     RMS=    0.5527456869E-02
guidesymcheck> mean and sd:         0.4087430543        0.3131799999 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4140926968        0.3303640369 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5274216631        2.0178247716       -3.4230973905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40506 E=    -119.391722967914     steps=   65 RMS= 0.54170E-02 Markov E=    -120.262799630800     t=     2462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40507 E=    -120.278885783836     steps=   73 RMS= 0.66214E-02 Markov E=    -120.262799630800     t=     2462.2
guidesymopt> initial guidesym value for identity orientation=    -20.38513074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97238584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03146959     iterations=    18 aa     -2.26529       -0.845022         1.16150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74476999     iterations=     7 aa     -1.58795       -0.189319        0.119536E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56317953     iterations=     8 aa    -0.918766        0.762385         1.20283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56116739     iterations=     8 aa     0.252351        0.180125        -1.86090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92615954     iterations=    21 aa    -0.162333        0.887412        -1.13654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46683464     iterations=     8 aa     0.796423       -0.513460        -1.51567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56116739     iterations=     8 aa    -0.335350        0.111292         2.50984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92615954     iterations=    11 aa    -0.469865        0.715823       -0.388987    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03146959     iterations=     9 aa     0.895744       -0.463421        0.441416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72809568     iterations=    10 aa     0.343339         1.95419        -2.39136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72809568     iterations=    18 aa     -1.36938       -0.434060        0.835060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61150450     iterations=     9 aa     -1.43197       -0.290524       -0.717287    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97238584     iterations=    17 aa     -1.06299        0.622636        -2.73867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66558831     iterations=     8 aa      1.41270       -0.821781        0.405265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92615954     iterations=     7 aa      1.95217        -1.22014        0.231696    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27071573     iterations=    12 aa     -1.82763       -0.989052       -0.302780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56317953     iterations=    29 aa     -1.89790        -1.38440        -1.32827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66558831     iterations=     9 aa     -1.68064       -0.957641E-01     1.32394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69645236     iterations=     7 aa    -0.106171         1.54202        0.449095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97238584     iterations=    10 aa    -0.360448       -0.766435        0.312460    
guidesymopt> BEST orientation guidesym value     -21.27071573     for aa     -1.827631708       -0.9890524780       -0.3027796358     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2788858     RMS=    0.6621419046E-02
guidesymcheck> mean and sd:         0.4212019448        0.3428531922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.6200038274        1.6200038274       -3.4661022882
guidesymcheck> mean and sd:         0.3973710153        0.2977675474 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3293736927        2.3118548586       -3.9477148046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40508 E=    -120.008577104283     steps=  109 RMS= 0.63531E-02 Markov E=    -120.278885783836     t=     2462.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40509 E=    -120.712289009885     steps=  168 RMS= 0.63291E-02 Markov E=    -120.278885783836     t=     2462.4
guidesymopt> initial guidesym value for identity orientation=    -20.45118666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74402845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86516902     iterations=     7 aa     0.723859       -0.544109        0.233019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74402845     iterations=    11 aa    -0.443543         2.30856        0.756522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48017849     iterations=     9 aa     0.857865        0.126254       -0.942436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63348913     iterations=     9 aa      2.06359       -0.742305        -2.58989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18512784     iterations=     8 aa      1.70267        0.118711       -0.904326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53939739     iterations=     9 aa      2.37227        0.675356        0.871137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74402845     iterations=    16 aa     0.386432         2.22892        0.387400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55503744     iterations=    10 aa     0.954966         2.06964        0.772925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53939739     iterations=    11 aa      2.20013         1.39301         1.09250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41705251     iterations=     7 aa      1.69772        -1.15707         1.00364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49903774     iterations=     9 aa     -2.67658        -1.28172       -0.197483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76491765     iterations=     8 aa     0.938082       -0.779216       -0.324941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63348913     iterations=    13 aa      1.55340        0.530132        -1.71522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74402845     iterations=    11 aa    -0.683238       -0.618364       -0.567025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53939739     iterations=    18 aa     0.264660        -2.43536       -0.834766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38193403     iterations=    14 aa     -1.23742       -0.788357         2.58799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74402845     iterations=    33 aa     -1.07477       -0.212361E-01    -1.87782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58688448     iterations=     9 aa     0.301297        -3.26200        0.318400E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54489908     iterations=     9 aa      1.16524         1.41838        0.578195E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63348913     iterations=    18 aa     -1.34147        0.994196         1.79372    
guidesymopt> BEST orientation guidesym value     -20.86516902     for aa     0.7238589201       -0.5441094811        0.2330188514     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7122890     RMS=    0.6329121928E-02
guidesymcheck> mean and sd:         0.4666820004        0.3606620308 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.6089220523        1.6089220523       -3.3954862883
guidesymcheck> mean and sd:         0.4643897896        0.4075366044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.6492559173        3.8122278071       -3.5449202669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40510 E=    -117.927332107388     steps=  146 RMS= 0.68387E-02 Markov E=    -120.712289009885     t=     2462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40511 E=    -119.243899558901     steps=   90 RMS= 0.63211E-02 Markov E=    -120.712289009885     t=     2462.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40512 E=    -119.931817817463     steps=   95 RMS= 0.79484E-02 Markov E=    -120.712289009885     t=     2462.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40513 E=    -120.407075850601     steps=  135 RMS= 0.76866E-02 Markov E=    -120.712289009885     t=     2462.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40514 E=    -120.713007992106     steps=   87 RMS= 0.60463E-02 Markov E=    -120.712289009885     t=     2462.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40515 E=    -120.697825606929     steps=   63 RMS= 0.71560E-02 Markov E=    -120.713007992106     t=     2462.8
guidesymopt> initial guidesym value for identity orientation=    -20.33195096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96747677    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96747677     iterations=    10 aa      1.47201         1.69568       -0.160583    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96747677     iterations=    14 aa      1.07650         1.96613        0.710330E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54060752     iterations=    12 aa     -2.06398       -0.176906        -1.87895    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96747677     iterations=    12 aa    -0.838161       -0.430109       -0.984948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65388499     iterations=    26 aa     -1.41544        0.321499E-01   -0.254384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68933292     iterations=     8 aa    -0.943350       -0.278564         1.70236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53947525     iterations=    19 aa     0.427625        0.721599        -2.64148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41323051     iterations=     9 aa      1.84001         2.32900        0.470165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73499668     iterations=    24 aa     -1.53818         2.48649        -1.49334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76195968     iterations=    12 aa     0.618828        -2.23980         1.21465    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26280992     iterations=    10 aa     -1.44335         1.09468        -1.30415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30255645     iterations=    12 aa     0.385773         2.48297       -0.354386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57293551     iterations=     9 aa     0.615386         1.13716       -0.660857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53947525     iterations=    17 aa    -0.550897        0.266148        0.540496    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99983063     iterations=    11 aa     0.139036       -0.978625        -1.22820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55714393     iterations=    15 aa     0.138061       -0.116446         1.22219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98556442     iterations=    14 aa     0.104269         2.10642        -1.17577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53947525     iterations=    18 aa     0.289724        0.723859        -2.35211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68933292     iterations=    11 aa    -0.224226        -2.51315       -0.991684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51143156     iterations=    13 aa    -0.964506         3.15716       -0.411255    
guidesymopt> BEST orientation guidesym value     -20.99983063     for aa     0.1390359576       -0.9786253527        -1.228198631     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6978256     RMS=    0.7156012786E-02
guidesymcheck> mean and sd:         0.4628457435        0.3894571296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7246378923        1.7246378923       -3.2967360335
guidesymcheck> mean and sd:         0.4590808277        0.3923652568 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9674610203        2.9081679936       -3.5973785498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40516 E=    -119.089879830137     steps=  124 RMS= 0.75172E-02 Markov E=    -120.697825606929     t=     2462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40517 E=    -118.728821369764     steps=   81 RMS= 0.69698E-02 Markov E=    -120.697825606929     t=     2462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40518 E=    -120.165030609081     steps=   70 RMS= 0.75549E-02 Markov E=    -120.697825606929     t=     2463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40519 E=    -119.313108151755     steps=  145 RMS= 0.67092E-02 Markov E=    -120.697825606929     t=     2463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40520 E=    -119.187834300367     steps=  117 RMS= 0.77922E-02 Markov E=    -120.697825606929     t=     2463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40521 E=    -119.910977592989     steps=   69 RMS= 0.61894E-02 Markov E=    -120.697825606929     t=     2463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40522 E=    -119.266016840074     steps=  120 RMS= 0.65158E-02 Markov E=    -120.697825606929     t=     2463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40523 E=    -120.511895947794     steps=   95 RMS= 0.79121E-02 Markov E=    -120.697825606929     t=     2463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40524 E=    -120.392886947782     steps=  115 RMS= 0.51500E-02 Markov E=    -120.697825606929     t=     2463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40525 E=    -120.188560454447     steps=  108 RMS= 0.79606E-02 Markov E=    -120.697825606929     t=     2463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40526 E=    -120.502486255488     steps=   76 RMS= 0.56303E-02 Markov E=    -120.697825606929     t=     2463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40527 E=    -120.698330124415     steps=   68 RMS= 0.72389E-02 Markov E=    -120.697825606929     t=     2463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40528 E=    -119.618441132291     steps=  118 RMS= 0.79546E-02 Markov E=    -120.698330124415     t=     2463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40529 E=    -120.403801903223     steps=  118 RMS= 0.78962E-02 Markov E=    -120.698330124415     t=     2463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40530 E=    -119.729553118550     steps=  153 RMS= 0.63361E-02 Markov E=    -120.698330124415     t=     2463.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40531 E=    -119.153799592585     steps=  109 RMS= 0.65628E-02 Markov E=    -120.698330124415     t=     2463.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40532 E=    -119.581111771464     steps=  147 RMS= 0.48898E-02 Markov E=    -120.698330124415     t=     2463.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40533 E=    -120.698594852630     steps=  108 RMS= 0.65317E-02 Markov E=    -120.698330124415     t=     2463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40534 E=    -120.007379656253     steps=   61 RMS= 0.68703E-02 Markov E=    -120.698594852630     t=     2463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40535 E=    -118.939324535774     steps=  113 RMS= 0.77109E-02 Markov E=    -120.698594852630     t=     2464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40536 E=    -119.422540977555     steps=   96 RMS= 0.67375E-02 Markov E=    -120.698594852630     t=     2464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40537 E=    -120.697709619774     steps=   63 RMS= 0.70222E-02 Markov E=    -120.698594852630     t=     2464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40538 E=    -119.761644541034     steps=  101 RMS= 0.70306E-02 Markov E=    -120.697709619774     t=     2464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40539 E=    -119.600114064200     steps=   80 RMS= 0.71026E-02 Markov E=    -120.697709619774     t=     2464.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40540 E=    -120.572644400466     steps=   83 RMS= 0.69141E-02 Markov E=    -120.697709619774     t=     2464.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.31663480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71333465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86723090     iterations=     6 aa    -0.356179         1.11223         2.03319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62447301     iterations=     9 aa     0.246425         1.43298        0.214278E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71333465     iterations=    10 aa      2.12324        -1.00824        0.244649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45057946     iterations=    15 aa    -0.919132        -1.89050        -1.71285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59741573     iterations=     9 aa    -0.226750         2.30825        -1.37283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59741573     iterations=     7 aa      1.15359        0.446312         1.21566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75827063     iterations=    23 aa     0.538079         2.06456        -1.33702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52850990     iterations=    13 aa    -0.116175       -0.144366        -1.57644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46899859     iterations=     6 aa     0.100083        -2.52231         1.27656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24922353     iterations=    10 aa     0.692620        -2.46189        0.340000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31831520     iterations=     8 aa      1.40075        0.226264       -0.725436E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52850990     iterations=    23 aa     0.597098E-01   -0.157451        0.498572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71333465     iterations=    15 aa      2.19001       -0.874288        0.306652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59741573     iterations=     6 aa     -1.83052        -1.19544         1.10960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52232682     iterations=    11 aa     0.540741        -1.22272         1.76008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52564288     iterations=     9 aa    -0.754062        -1.37410        -1.09989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44892743     iterations=     9 aa     0.915200        -1.74716        -1.30407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62447301     iterations=     7 aa     -1.45812        -1.08434        -1.09934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52564288     iterations=     6 aa     -1.69796       -0.806125        -2.01578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52850990     iterations=    27 aa     0.295291        0.120473         3.67536    
guidesymopt> BEST orientation guidesym value     -20.86723090     for aa    -0.3561792721         1.112228841         2.033193887     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5726444     RMS=    0.6914065065E-02
guidesymcheck> mean and sd:         0.4644669563        0.3907274755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6553035351        1.6553035351       -3.5701926483
guidesymcheck> mean and sd:         0.4816211378        0.4129499634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8302658706        2.5050337309       -3.5576005853
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40541 E=    -120.439245551487     steps=  104 RMS= 0.52991E-02 Markov E=    -120.572644400466     t=     2464.3
guidesymopt> initial guidesym value for identity orientation=    -20.57900737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95175948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68885810     iterations=     8 aa     0.136227        -2.08664        0.535350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60735131     iterations=    11 aa    -0.705078        -1.55868         2.46499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53142760     iterations=    14 aa     -1.42904        -1.19031        0.168948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88746140     iterations=    13 aa     -1.60843        -1.25447        -1.04363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92461472     iterations=    20 aa    -0.286303        0.930665        -1.07039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77767087     iterations=    18 aa      1.96290        0.483359       -0.315334E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11035613     iterations=     9 aa     -1.68299       -0.889265        -1.98595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59758610     iterations=    14 aa     -2.57192       -0.492779       -0.774865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68885810     iterations=    11 aa    -0.263421         1.12578         1.06953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88746140     iterations=     5 aa    -0.382914        -1.85416       -0.114078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48564311     iterations=     7 aa    -0.428116         1.55778       -0.777589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82277004     iterations=    10 aa      2.23445       -0.351139       -0.802335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97224923     iterations=    11 aa    -0.647536         2.04636        -1.14326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78528750     iterations=    11 aa     0.119123       -0.289223       -0.571491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95175948     iterations=     8 aa     -1.05080        0.189006        -1.74918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77767087     iterations=    14 aa     -1.13773        0.145030       -0.700619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56880802     iterations=     6 aa    -0.272673       -0.663655        -1.37850    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01163773     iterations=    13 aa      2.79934         1.35621        -1.48019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52700624     iterations=    12 aa     0.320364       -0.445833       -0.848655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85629754     iterations=     8 aa    -0.182904E-01   -0.147798       -0.703941    
guidesymopt> BEST orientation guidesym value     -21.11035613     for aa     -1.682989825       -0.8892645485        -1.985948875     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4392456     RMS=    0.5299103402E-02
guidesymcheck> mean and sd:         0.5277493967        0.5750815577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        3.1971652197        3.1971652197       -3.1956159462
guidesymcheck> mean and sd:         0.5043499346        0.5691975422 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.4462198102        4.5168153561       -3.3423317302
      58        3.2304609308        6.4276261505       -3.1956159462
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40542 E=     -119.2067424241 steps=  105 RMS= 0.74856E-02                               t=     2464.4
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40543 E=     -119.7611849544 steps=   60 RMS= 0.68513E-02                               t=     2464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40544 E=    -117.943817772116     steps=  138 RMS= 0.77883E-02 Markov E=    -120.439245551487     t=     2464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40545 E=    -119.518613105967     steps=   81 RMS= 0.77464E-02 Markov E=    -120.439245551487     t=     2464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40546 E=    -118.854734222538     steps=   85 RMS= 0.72047E-02 Markov E=    -120.439245551487     t=     2464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40547 E=    -120.324090763385     steps=  103 RMS= 0.76340E-02 Markov E=    -120.439245551487     t=     2464.7
guidesymopt> initial guidesym value for identity orientation=    -20.64770764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96649750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04944837     iterations=    10 aa     0.225713        0.952166         1.11971    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04944837     iterations=    12 aa     -1.85313         2.13460        -1.40612    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86538877     iterations=    15 aa     -1.79719       -0.737907        -1.41483    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09120207     iterations=    16 aa     -2.19198        0.483207        0.672243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89656368     iterations=    15 aa     -1.92627       -0.800565         1.01203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81485148     iterations=    12 aa     -3.09754       -0.433396        0.217323    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09120207     iterations=     8 aa     -1.78318         1.24088        0.236909    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09120207     iterations=    16 aa     -1.08292        -1.01095        -2.78154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86538877     iterations=    10 aa    -0.430811E-01     1.44299        0.364148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49452667     iterations=    12 aa    -0.799076         1.57664         1.76314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04944837     iterations=    10 aa      1.03436       -0.609688        -2.30146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05572132     iterations=     9 aa      2.16198        0.392951       -0.458516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78884560     iterations=    14 aa      2.54551        -1.30301        0.249393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72950147     iterations=    14 aa     0.685672        -2.01198        -1.41490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71264585     iterations=     7 aa      1.04548       -0.163557        -2.87293    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38758024     iterations=     7 aa      1.54035       -0.708392         1.45684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09120207     iterations=    12 aa     0.231508       -0.995986       -0.967669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04944837     iterations=    12 aa     -2.27997       -0.301973       -0.646767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72235265     iterations=     7 aa    -0.530325E-02    -2.00658        -1.78412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07183465     iterations=    21 aa     -1.00785       -0.264436         1.69101    
guidesymopt> BEST orientation guidesym value     -21.38758024     for aa      1.540350086       -0.7083923512         1.456835953     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3240908     RMS=    0.7633981274E-02
guidesymcheck> mean and sd:         0.5024361258        0.5643649525 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.4356222948        2.4356222948       -3.1349750387
      58        2.8621956902        2.8621956902       -3.1125531502
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40548 E=     -118.9938723954 steps=   89 RMS= 0.77861E-02                               t=     2464.8
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40549 E=     -119.5726750734 steps=   50 RMS= 0.56245E-02                               t=     2464.8
guidesymcheck> mean and sd:         0.4996190220        0.5979115101 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.8238340739        5.2594563687       -2.7468478182
      58        3.1421614481        6.0043571383       -3.2735082258
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40550 E=     -119.4272256336 steps=   72 RMS= 0.79779E-02                               t=     2464.9
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40551 E=     -119.7554248949 steps=   46 RMS= 0.66897E-02                               t=     2464.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40552 E=    -119.551291047193     steps=   92 RMS= 0.79766E-02 Markov E=    -120.324090763385     t=     2464.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40553 E=    -120.282821077113     steps=   99 RMS= 0.60040E-02 Markov E=    -120.324090763385     t=     2465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40554 E=    -119.799635210674     steps=   66 RMS= 0.67698E-02 Markov E=    -120.324090763385     t=     2465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40555 E=    -120.322915826977     steps=   67 RMS= 0.72966E-02 Markov E=    -120.324090763385     t=     2465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40556 E=    -120.324685398700     steps=   68 RMS= 0.37483E-02 Markov E=    -120.322915826977     t=     2465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40557 E=    -120.146553275216     steps=  103 RMS= 0.67564E-02 Markov E=    -120.324685398700     t=     2465.2
guidesymopt> initial guidesym value for identity orientation=    -20.72696713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96043095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63881796     iterations=    17 aa     0.676150        -2.18853        -1.96357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79113474     iterations=     8 aa     0.431492       -0.809119       -0.551876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81729292     iterations=    29 aa      1.00282         2.16034        -1.13800    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96043095     iterations=    13 aa      1.93042        -2.30247        -1.56908    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96043095     iterations=    11 aa    -0.970459       -0.388323        -1.05950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81590425     iterations=    11 aa      1.96167        0.310179       -0.150661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63881796     iterations=    10 aa     -1.35452       -0.440490        0.182053    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96043095     iterations=    18 aa      2.38503        -1.08778        -1.39429    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07237701     iterations=    10 aa     -2.30577       -0.234620       -0.653497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81729292     iterations=    10 aa     -2.41073       -0.575720         1.28692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40627604     iterations=    11 aa    -0.683261        -1.96254        -1.85151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96804775     iterations=     7 aa    -0.517032        -1.55905        -2.41718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56642856     iterations=     8 aa     0.305054         1.15182        0.255978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50981002     iterations=     7 aa     -1.98180        -1.74193       -0.222038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96043095     iterations=    12 aa    -0.220940       -0.991105        0.714903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48982670     iterations=     5 aa    -0.618092         2.23452        -1.82791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72035557     iterations=    10 aa     -1.18226        0.180340        0.888570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81590425     iterations=    11 aa      1.99639        0.513424E-01   -0.319846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63881796     iterations=     9 aa     0.219811         2.10927         1.74034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58598353     iterations=     7 aa     0.990000        -2.17582         1.75460    
guidesymopt> BEST orientation guidesym value     -21.07237701     for aa     -2.305773979       -0.2346197853       -0.6534971537     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1465533     RMS=    0.6756414063E-02
guidesymcheck> mean and sd:         0.4602565682        0.4076311511 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.9246307243        1.9246307243       -2.8508981161
      60        2.4381643716        2.4381643716       -3.8024598998
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40558 E=     -119.7188066562 steps=   76 RMS= 0.57149E-02                               t=     2465.2
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40559 E=     -119.8234908726 steps=  103 RMS= 0.76354E-02                               t=     2465.3
guidesymcheck> mean and sd:         0.4251267392        0.3067895660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5028245404        3.9409889119       -3.3929422428
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40560 E=    -120.383994408655     steps=   86 RMS= 0.68707E-02 Markov E=    -120.146553275216     t=     2465.3
guidesymopt> initial guidesym value for identity orientation=    -20.33552088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52320634    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36511162     iterations=    34 aa    -0.804906        -2.23560        0.824960    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56135433     iterations=     8 aa      2.41244        -1.10801        0.469968    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56881258     iterations=     7 aa      1.17788       -0.126881        0.472925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34505312     iterations=    11 aa     -1.78393        -1.05056        -2.56524    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56135433     iterations=     8 aa      2.65773       -0.562329        0.606753    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56881258     iterations=    13 aa      1.07755        0.888327         1.84053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54939107     iterations=    20 aa     -1.01152        0.514040        -2.25635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43133154     iterations=     8 aa     0.741001         2.18008         2.12972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30358763     iterations=     9 aa     -2.65879        0.878517       -0.666718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54217935     iterations=    10 aa    -0.223084        -1.11242        -1.69195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37449299     iterations=    10 aa      1.30206        -1.37691         1.11296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27166077     iterations=    11 aa     0.502081        0.116598         1.45073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53566307     iterations=     6 aa     0.254808        -1.71378        0.529795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38421591     iterations=     5 aa    -0.472698        -1.77871        0.666115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36237439     iterations=    10 aa      2.02438        0.318328        0.391025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56135433     iterations=     8 aa     0.106485E-01    0.588925       -0.977196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54939107     iterations=    17 aa    -0.997401        0.648310        -2.44158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36601719     iterations=    11 aa     -2.03691        -1.19017         1.49671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53566307     iterations=     9 aa     0.597067        -1.67006        0.814770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40629228     iterations=     9 aa    -0.337366        -2.87866       -0.300277    
guidesymopt> BEST orientation guidesym value     -20.56881258     for aa      1.177877425       -0.1268810924        0.4729251031     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3839944     RMS=    0.6870655990E-02
guidesymcheck> mean and sd:         0.5540660593        0.4912472263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5247652826        2.5247652826       -3.0735796348
guidesymcheck> mean and sd:         0.5639418179        0.5282254392 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.1826180665        3.6791163020       -3.3975017083
      11        2.7409905988        4.0105625107       -2.8110217630
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40561 E=     -119.6845029374 steps=   91 RMS= 0.56333E-02                               t=     2465.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40562 E=     -118.8431770768 steps=   80 RMS= 0.61432E-02                               t=     2465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40563 E=    -119.580864554875     steps=  113 RMS= 0.60882E-02 Markov E=    -120.383994408655     t=     2465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40564 E=    -120.094729416009     steps=   78 RMS= 0.79606E-02 Markov E=    -120.383994408655     t=     2465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40565 E=    -120.184927171876     steps=  137 RMS= 0.66105E-02 Markov E=    -120.383994408655     t=     2465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40566 E=    -120.144890255217     steps=  130 RMS= 0.39963E-02 Markov E=    -120.383994408655     t=     2465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40567 E=    -120.244348920565     steps=   86 RMS= 0.64589E-02 Markov E=    -120.383994408655     t=     2465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40568 E=    -119.838307631876     steps=  107 RMS= 0.45809E-02 Markov E=    -120.383994408655     t=     2465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40569 E=    -120.461658047644     steps=   74 RMS= 0.48573E-02 Markov E=    -120.383994408655     t=     2465.9
guidesymopt> initial guidesym value for identity orientation=    -19.93947528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30395180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43400208     iterations=     7 aa      2.31431         1.33354        0.989305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20534442     iterations=    13 aa      2.06257         1.67517       -0.779633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22413453     iterations=    11 aa     -2.62389       -0.497334       -0.350062    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27374801     iterations=    10 aa      1.35449         2.05620        -1.73972    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69147894     iterations=    13 aa    -0.758706E-01    -2.38120        0.793667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12755840     iterations=    11 aa     -2.55297        -1.18603        0.605308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28120739     iterations=    15 aa     -2.16517       -0.165329        -1.81026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38515144     iterations=     9 aa     0.828198       -0.554159        0.723924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47505473     iterations=     6 aa      2.33967       -0.593823        -1.35216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14212064     iterations=     6 aa     0.390057         1.71409         2.21704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27518280     iterations=    11 aa      1.23653        -1.31322        0.765086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64588850     iterations=     7 aa     -1.10100         1.76927       -0.796969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45947057     iterations=     9 aa    -0.129795        0.960002       -0.962889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38515144     iterations=     7 aa      1.96082         1.79361        -1.38816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13410780     iterations=    11 aa     0.939706       -0.325684        -1.38082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20534442     iterations=     9 aa    -0.613472         2.39040        0.137806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45845415     iterations=    15 aa      1.54007        -1.48669       -0.186009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28120739     iterations=    16 aa      1.46112        -1.31471         1.42469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47505473     iterations=    10 aa     0.710093         1.95100        0.332330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34068486     iterations=    11 aa     0.337667         2.43441        0.506159    
guidesymopt> BEST orientation guidesym value     -20.69147894     for aa    -0.7587059978E-01    -2.381197129        0.7936669738     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4616580     RMS=    0.4857343173E-02
guidesymcheck> mean and sd:         0.4637819465        0.4107627003 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        2.2184540048        2.2184540048       -3.3457727762
      60        2.2513725307        2.2513725307       -3.3809430712
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40570 E=     -119.7964499441 steps=   50 RMS= 0.54395E-02                               t=     2466.0
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40571 E=     -120.1873876443 steps=   56 RMS= 0.61572E-02                               t=     2466.0
guidesymcheck> mean and sd:         0.4428681876        0.3470324984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.1426428198        4.3940153505       -3.3188594202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40572 E=    -118.743013368360     steps=   87 RMS= 0.74587E-02 Markov E=    -120.461658047644     t=     2466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40573 E=    -120.461500048891     steps=   64 RMS= 0.68146E-02 Markov E=    -120.461658047644     t=     2466.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40574 E=    -120.461587738045     steps=   70 RMS= 0.64240E-02 Markov E=    -120.461500048891     t=     2466.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40575 E=    -119.911113550176     steps=  179 RMS= 0.75499E-02 Markov E=    -120.461587738045     t=     2466.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40576 E=    -118.985379501076     steps=   88 RMS= 0.66588E-02 Markov E=    -120.461587738045     t=     2466.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40577 E=    -120.447143311213     steps=   79 RMS= 0.73668E-02 Markov E=    -120.461587738045     t=     2466.3
guidesymopt> initial guidesym value for identity orientation=    -19.88431415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32623827    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37881743     iterations=    10 aa      2.46819        0.584186         1.15432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19021688     iterations=    13 aa      1.53347        -1.15279        -2.38977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17791066     iterations=    14 aa      1.60546        -1.13764        -1.10853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13314028     iterations=     8 aa      1.47118        -1.75847        -1.93469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02908556     iterations=     9 aa     0.714726        -1.38155        -1.74122    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71746283     iterations=    19 aa     0.668793        0.604125        0.138528E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95430974     iterations=    10 aa     0.119922       -0.339897        -1.67034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19021688     iterations=    14 aa    -0.728140E-01     1.46393         1.23764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30034085     iterations=    10 aa     -1.07508         1.81268       -0.816493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17513970     iterations=     9 aa     -1.08966        -2.70743        0.769975E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32623827     iterations=    15 aa     0.478294         2.22929        0.718517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11069501     iterations=    18 aa      2.44082        -1.51981       -0.184492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20176823     iterations=     8 aa     -2.31379        -1.09339         1.27243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19021688     iterations=    20 aa      1.57967       -0.384404        -1.82109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42659495     iterations=     8 aa      1.83532        -1.11293        0.113791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42310412     iterations=     9 aa      1.48756         1.33553       -0.384275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04844518     iterations=     9 aa    -0.128677        -2.61582        -1.50672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95430974     iterations=    10 aa     0.330468        0.279363E-01    0.937373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16819954     iterations=    16 aa    -0.402120        0.152452        -2.78142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96271733     iterations=    10 aa    -0.767145       -0.393423        -2.33663    
guidesymopt> BEST orientation guidesym value     -20.71746283     for aa     0.6687934457        0.6041254480        0.1385283539E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4471433     RMS=    0.7366798511E-02
guidesymcheck> mean and sd:         0.4491676686        0.4107539933 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8975528738        1.8975528738       -3.4165583952
      20        2.2337788974        2.2337788974       -3.0350331157
guidesymcheck> suggest replacing atom       20 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40578 E=     -119.8255543872 steps=   48 RMS= 0.70977E-02                               t=     2466.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40579 E=     -119.6661335957 steps=   68 RMS= 0.76706E-02                               t=     2466.4
guidesymcheck> mean and sd:         0.4650282403        0.5067828936 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        3.6203907577        3.9679792280       -3.2228406177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40580 E=    -120.251953561333     steps=  201 RMS= 0.76667E-02 Markov E=    -120.447143311213     t=     2466.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40581 E=    -119.673347027655     steps=  130 RMS= 0.79885E-02 Markov E=    -120.447143311213     t=     2466.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40582 E=    -120.442338991502     steps=   73 RMS= 0.74065E-02 Markov E=    -120.447143311213     t=     2466.6
guidesymopt> initial guidesym value for identity orientation=    -19.77618515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12509761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20154145     iterations=    13 aa    -0.788494         1.47764         1.96311    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91144080     iterations=    18 aa     0.375372        0.180421         2.37238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01214971     iterations=     7 aa    -0.709860        -1.27697        0.768782    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57898329     iterations=    10 aa      1.00885       -0.223352        -1.75322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09187322     iterations=     6 aa     -1.25806        -1.92262        0.626690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98639497     iterations=     6 aa      1.31436       -0.507503        0.933441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04080129     iterations=    11 aa      1.90847        -1.01600       -0.900384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04080129     iterations=     8 aa     -1.04034        0.647685        -1.42876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32297344     iterations=     7 aa      1.79226       -0.289514         1.89697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96942912     iterations=    11 aa     -1.83828         1.01729        -1.54349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15226114     iterations=     5 aa      1.50567        -2.20489        0.834365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22500349     iterations=    32 aa     0.459620E-01     1.44766        0.273811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93392248     iterations=     7 aa    -0.406577        0.630944         2.99843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09707303     iterations=     7 aa     -1.44294        0.322509        -1.80975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91144080     iterations=    22 aa     0.362300        0.240128E-01     1.61897    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97253371     iterations=    21 aa    -0.862235       -0.806123E-01    -1.58662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03346002     iterations=    10 aa      2.43218        -1.45637        0.184333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09707303     iterations=    14 aa      1.97878        -1.51185        -1.77867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94354835     iterations=     7 aa     0.382734         1.72142         2.16346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12509761     iterations=    15 aa    -0.840987       -0.552509       -0.308650    
guidesymopt> BEST orientation guidesym value     -20.57898329     for aa      1.008847277       -0.2233522379        -1.753217739     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4423390     RMS=    0.7406489081E-02
guidesymcheck> mean and sd:         0.4493920716        0.3303480250 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4303684420        0.3057816032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.3908027308        1.4999268221       -3.2595101663
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40583 E=    -119.766776106524     steps=   91 RMS= 0.76700E-02 Markov E=    -120.442338991502     t=     2466.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40584 E=    -120.043737879600     steps=  158 RMS= 0.65503E-02 Markov E=    -120.442338991502     t=     2466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40585 E=    -120.366214662327     steps=  105 RMS= 0.74613E-02 Markov E=    -120.442338991502     t=     2466.9
guidesymopt> initial guidesym value for identity orientation=    -20.25864123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71622733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45284380     iterations=    16 aa     -2.05908       -0.911820         1.40306    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71622733     iterations=     7 aa      2.26651       -0.523962       -0.966305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27226843     iterations=    10 aa    -0.523737        0.373745        -1.79185    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99902601     iterations=    19 aa     -2.23924       -0.474773       -0.525513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33467540     iterations=     7 aa     -1.53588         1.66964        -1.82976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57258170     iterations=     9 aa    -0.387959E-01     2.43704        0.604729    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99902601     iterations=    13 aa     0.781999        -2.43738         1.15352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39385436     iterations=     6 aa     0.829764        -2.45614        0.600769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36443647     iterations=     8 aa     -2.31888       -0.308768        -1.18333    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33467540     iterations=    11 aa     -1.68834         1.32926        -1.66077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20625790     iterations=     9 aa      1.32409        -1.68082        0.656995    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99902601     iterations=    13 aa     -1.22765        -1.89092        0.319497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36443647     iterations=    15 aa     0.783437        0.756066       -0.727241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31115255     iterations=    10 aa     0.487767         1.67325         2.01007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57894939     iterations=     9 aa     0.618610       -0.762880       -0.878901E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51543585     iterations=     9 aa     0.633570         1.29748        -1.92381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26850674     iterations=    10 aa     -1.28388        -1.63332        -2.10737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57258170     iterations=    19 aa      1.58356         1.74085       -0.115590    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99902601     iterations=     8 aa     0.905378        0.235180       -0.827722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57258170     iterations=    17 aa     0.415106         2.35661        0.430955    
guidesymopt> BEST orientation guidesym value     -20.99902601     for aa     -2.239243153       -0.4747727250       -0.5255127792     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3662147     RMS=    0.7461284487E-02
guidesymcheck> mean and sd:         0.4377092341        0.4630545968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        3.2404826116        3.2404826116       -2.9197725432
guidesymcheck> mean and sd:         0.4116603671        0.3507725064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8787260232        2.1039704359       -2.9975423073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40586 E=    -120.048241171599     steps=  138 RMS= 0.71528E-02 Markov E=    -120.366214662327     t=     2467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40587 E=    -120.372699266738     steps=   82 RMS= 0.57298E-02 Markov E=    -120.366214662327     t=     2467.0
guidesymopt> initial guidesym value for identity orientation=    -20.24486099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62153645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51967143     iterations=    10 aa      3.07088        0.736225       -0.192397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50005245     iterations=    17 aa     -1.49242        -1.88284        -1.58597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41844540     iterations=     7 aa    -0.480764        -2.02031        0.199164    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65933913     iterations=    13 aa      1.10333        0.968719E-01     1.73546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26397446     iterations=     7 aa     -1.33319        -2.66860       -0.372028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41844540     iterations=     8 aa     -2.47574        0.350375        -1.43529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39044178     iterations=    12 aa      1.37884         1.79860        0.916786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51967143     iterations=     8 aa    -0.161533       -0.885996E-01    -2.96394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24823405     iterations=     9 aa     -3.07387       -0.404900        0.821133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39772340     iterations=     8 aa     -1.19732       -0.698793        0.640323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62153645     iterations=     8 aa      1.82699         1.20322       -0.449137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24823405     iterations=    11 aa     -3.07101       -0.695751        0.820624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54473332     iterations=     9 aa     0.335638        0.551769        -1.84734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36638319     iterations=    12 aa      1.87520       -0.835497         1.19599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48654786     iterations=     8 aa     0.840487E-02     1.46290        0.304899    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95248259     iterations=    15 aa     -2.36643        0.212691       -0.839554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29235693     iterations=    15 aa    -0.534761         1.95336        0.331282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42810415     iterations=    10 aa      1.37980        0.894328         1.60770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50005245     iterations=    11 aa    -0.481944         1.10368       -0.444824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54473332     iterations=    14 aa     0.758035        -2.47554       -0.793460E-01
guidesymopt> BEST orientation guidesym value     -20.95248259     for aa     -2.366430334        0.2126908067       -0.8395541224     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3726993     RMS=    0.5729795827E-02
guidesymcheck> mean and sd:         0.4200525707        0.3175929703 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.6720230196        1.6720230196       -2.9425638624
guidesymcheck> mean and sd:         0.4396322096        0.3678452702 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7710445454        2.8156867356       -3.4990503778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40588 E=    -120.372038832377     steps=   69 RMS= 0.73161E-02 Markov E=    -120.372699266738     t=     2467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40589 E=    -119.528388112581     steps=  145 RMS= 0.70910E-02 Markov E=    -120.372038832377     t=     2467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40590 E=    -120.367507839791     steps=   56 RMS= 0.62330E-02 Markov E=    -120.372038832377     t=     2467.2
guidesymopt> initial guidesym value for identity orientation=    -20.24437894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56025125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46211953     iterations=     8 aa     0.642535         2.75861        0.129121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26170356     iterations=     9 aa    -0.560595        0.231058        -1.35035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32256524     iterations=     9 aa    -0.905621        -1.56571        0.682084    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00890205     iterations=     7 aa     0.996092       -0.635205        -2.31392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35453298     iterations=    17 aa    -0.646277         1.03920         1.70264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65794902     iterations=    12 aa     -1.13442       -0.242292         2.09324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40079389     iterations=    12 aa     -2.27890        0.319268        -2.02086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33066293     iterations=     8 aa     0.288969        -1.89307        -1.56951    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00890205     iterations=    12 aa     0.898254        0.252780       -0.790622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26170356     iterations=    12 aa      2.47415       -0.995718       -0.485759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28551078     iterations=     5 aa    -0.840749        0.792815        -1.19696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35453298     iterations=    13 aa      1.33730       -0.455639E-01    -2.13295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44180279     iterations=    17 aa    -0.866989         1.77932       -0.544970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13022719     iterations=    10 aa    -0.478292       -0.546688        -1.51962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57773183     iterations=     8 aa     0.663523        -2.49993       -0.134840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56267618     iterations=    15 aa     -1.00892        -1.01680        -2.68002    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35453298     iterations=     8 aa    -0.344692         1.09234         1.26352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34101903     iterations=    14 aa    -0.796832         1.63111       -0.293526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57773183     iterations=     8 aa     -2.25483        -1.82244       -0.811786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56267618     iterations=    10 aa    -0.563944        -1.10347        -2.16758    
guidesymopt> BEST orientation guidesym value     -21.00890205     for aa     0.8982541274        0.2527796215       -0.7906221103     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3675078     RMS=    0.6232970357E-02
guidesymcheck> mean and sd:         0.4117830412        0.3579060718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9463309615        1.9463309615       -3.0044042276
guidesymcheck> mean and sd:         0.4397439134        0.4696646412 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        3.2730942372        3.5160144364       -2.9085952770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40591 E=    -119.346619405546     steps=   94 RMS= 0.74498E-02 Markov E=    -120.367507839791     t=     2467.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40592 E=    -120.323602774756     steps=  245 RMS= 0.78933E-02 Markov E=    -120.367507839791     t=     2467.4
guidesymopt> initial guidesym value for identity orientation=    -19.98645079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28271249    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62294077     iterations=    13 aa      1.36473        -2.09525         1.53336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06424743     iterations=     8 aa     -2.26617        0.325318        -1.59907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89496204     iterations=     8 aa     0.784725       -0.375399         2.95354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16704945     iterations=    10 aa    -0.520928E-01   -0.178871       -0.370026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28271249     iterations=    14 aa     0.216389        0.990872        -1.45012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11501479     iterations=     5 aa     -2.06652        -2.34698        0.145794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96926229     iterations=     9 aa      2.19863       -0.279157         1.53781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07782562     iterations=     9 aa      1.28153        -1.13179         1.34123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97856346     iterations=     8 aa    -0.448506         1.39207        -2.57569    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62294077     iterations=    15 aa     -2.19927        0.259399        -1.07803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93943945     iterations=    13 aa     0.296632        -2.36002        -1.13539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07782562     iterations=     9 aa      1.04036         1.33675       -0.986376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77908312     iterations=    14 aa     0.560949         2.74917        0.652945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97856346     iterations=    10 aa    -0.803574       -0.708701        0.933128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07782562     iterations=    14 aa     0.142185         1.59583       -0.110676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29970247     iterations=    13 aa     0.431789         2.27155        0.670252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09836278     iterations=    18 aa    -0.697161         1.63412        0.544437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28271249     iterations=     8 aa     -2.28604        -1.59280        -1.37767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87945733     iterations=    16 aa      1.89990        0.895992        0.838457    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62294077     iterations=    11 aa      1.24912       -0.108346        -1.52107    
guidesymopt> BEST orientation guidesym value     -20.62294077     for aa      1.249116417       -0.1083462937        -1.521071526     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3236028     RMS=    0.7893290861E-02
guidesymcheck> mean and sd:         0.4501582755        0.3499140146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0155708892        2.0155708892       -3.1660616073
guidesymcheck> mean and sd:         0.4406812019        0.3417521756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9615564106        3.9771272998       -3.1660616073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40593 E=    -120.000319952713     steps=   93 RMS= 0.77999E-02 Markov E=    -120.323602774756     t=     2467.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40594 E=    -120.034697730778     steps=   79 RMS= 0.51543E-02 Markov E=    -120.323602774756     t=     2467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40595 E=    -120.324510493843     steps=   69 RMS= 0.78599E-02 Markov E=    -120.323602774756     t=     2467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40596 E=    -119.665946103265     steps=  163 RMS= 0.62778E-02 Markov E=    -120.324510493843     t=     2467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40597 E=    -120.324344562784     steps=   60 RMS= 0.79918E-02 Markov E=    -120.324510493843     t=     2467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40598 E=    -119.285029926789     steps=   75 RMS= 0.74513E-02 Markov E=    -120.324344562784     t=     2467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40599 E=    -119.936224793947     steps=  110 RMS= 0.75484E-02 Markov E=    -120.324344562784     t=     2467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40600 E=    -119.605187276480     steps=  158 RMS= 0.77573E-02 Markov E=    -120.324344562784     t=     2467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40601 E=    -120.348521744552     steps=   74 RMS= 0.72122E-02 Markov E=    -120.324344562784     t=     2468.0
guidesymopt> initial guidesym value for identity orientation=    -19.95432738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14078034    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34233900     iterations=     9 aa     -1.06341         1.34767         1.04262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83725236     iterations=    12 aa     0.655568        -1.01090         1.49137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87113233     iterations=    19 aa     -2.94823        -1.05633         1.03493    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56821205     iterations=     8 aa     0.654418        0.887864        0.327486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00180063     iterations=    14 aa    -0.129646         1.35228        -1.04442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32183166     iterations=    18 aa    -0.759967       -0.570238       -0.194429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97338469     iterations=    11 aa      1.30780        -1.25140        -1.18661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21112614     iterations=    20 aa      2.94367        0.776083       -0.280409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79729402     iterations=     7 aa     0.163093        -3.12756       -0.873920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08979545     iterations=    11 aa     0.382504E-01     1.20737        0.633155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08979545     iterations=    12 aa    -0.426833        -1.91698        0.227493    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56821205     iterations=     7 aa     0.986153        0.510003       -0.494612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27867467     iterations=    11 aa    -0.800242        0.966216        -1.91597    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56821205     iterations=    13 aa     -2.15917       -0.101611       -0.857381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36101121     iterations=    18 aa     0.725080       -0.629728        0.485384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97338469     iterations=     8 aa     -1.08982        -1.19669         1.26493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34233900     iterations=    18 aa      1.40355         1.11361        -1.33049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18262367     iterations=    13 aa      2.47373        0.351324         1.12906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21894781     iterations=    14 aa     -1.84158       -0.774658        -1.50118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32183166     iterations=    14 aa      1.15064        -1.00303         2.95741    
guidesymopt> BEST orientation guidesym value     -20.56821205     for aa     0.9861532346        0.5100025701       -0.4946121029     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3485217     RMS=    0.7212150371E-02
guidesymcheck> mean and sd:         0.4496406850        0.3561358903 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9085884263        1.9085884263       -3.2048644471
guidesymcheck> mean and sd:         0.4922867027        0.5379126587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        3.6260033755        4.4874512616       -3.2550496065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40602 E=    -120.213800798670     steps=  116 RMS= 0.61554E-02 Markov E=    -120.348521744552     t=     2468.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40603 E=    -119.713895976291     steps=  105 RMS= 0.70984E-02 Markov E=    -120.348521744552     t=     2468.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40604 E=    -119.708897822220     steps=  177 RMS= 0.75925E-02 Markov E=    -120.348521744552     t=     2468.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40605 E=    -120.159104076710     steps=   84 RMS= 0.48776E-02 Markov E=    -120.348521744552     t=     2468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40606 E=    -118.573155426887     steps=   94 RMS= 0.73799E-02 Markov E=    -120.348521744552     t=     2468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40607 E=    -120.421234146023     steps=  120 RMS= 0.78158E-02 Markov E=    -120.348521744552     t=     2468.4
guidesymopt> initial guidesym value for identity orientation=    -20.02427904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22964358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01966874     iterations=    10 aa     -2.26696       -0.323365       -0.273615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03602959     iterations=    15 aa     -1.95733        0.835948         1.66215    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90327822     iterations=    12 aa     0.773150        0.175480         1.94197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20715074     iterations=    13 aa     0.927716       -0.280556         1.00522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00671663     iterations=    11 aa     0.314102         1.39638        0.201348E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43893964     iterations=    16 aa      1.38203       -0.832161        -2.28228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20715074     iterations=    14 aa     -1.27665         1.81603       -0.133539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08809436     iterations=    17 aa     -1.38416         2.74101       -0.150624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20715074     iterations=     8 aa     0.346639       -0.877836       -0.662615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36308196     iterations=    16 aa      1.92989         1.03454       -0.336958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89434008     iterations=     8 aa    -0.736603        -1.94846       -0.947261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89434008     iterations=    14 aa    -0.468814         1.09177        0.498691E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21079094     iterations=    13 aa     -2.67872        0.582668E-01   -0.900588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08809436     iterations=    17 aa     0.148398        -3.15407        0.184788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22964358     iterations=    20 aa      2.23156       -0.424124        0.724757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89935535     iterations=    22 aa     -2.07947       -0.107096         1.10923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94748696     iterations=    11 aa     -2.26545       -0.204101E-01    -1.40904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36308196     iterations=    16 aa    -0.277976       -0.972326        0.925782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08809436     iterations=     9 aa      1.48310         2.81023       -0.177467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03602959     iterations=    10 aa      1.46010       -0.806391         1.80683    
guidesymopt> BEST orientation guidesym value     -20.43893964     for aa      1.382025502       -0.8321611127        -2.282284951     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4212341     RMS=    0.7815790588E-02
guidesymcheck> mean and sd:         0.4831390655        0.4171477713 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.0708351629        2.0708351629       -3.5626208818
      58        2.4549691793        2.4549691793       -3.0448517019
guidesymcheck> suggest replacing atom       58 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40608 E=     -119.8677021874 steps=   68 RMS= 0.64419E-02                               t=     2468.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40609 E=     -119.6718598233 steps=   71 RMS= 0.78735E-02                               t=     2468.5
guidesymcheck> mean and sd:         0.4989383647        0.3998434402 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.8300705268        3.9009056897       -3.3800326053
      43        1.8687493563        2.4768398910       -3.2277997727
guidesymcheck> suggest replacing atom       43 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40610 E=     -119.7726180459 steps=   88 RMS= 0.78930E-02                               t=     2468.6
guidesymcheck> suggest replacing atom       27 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40611 E=     -119.7821421477 steps=   59 RMS= 0.76340E-02                               t=     2468.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40612 E=    -119.801551111805     steps=   60 RMS= 0.68466E-02 Markov E=    -120.421234146023     t=     2468.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40613 E=    -120.384502366102     steps=   61 RMS= 0.53815E-02 Markov E=    -120.421234146023     t=     2468.7
guidesymopt> initial guidesym value for identity orientation=    -20.13055530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14013172    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14013172     iterations=    13 aa     0.238794E-01    0.212487E-01    0.405767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20622067     iterations=    10 aa    -0.176614        -1.72954        0.126784    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40445321     iterations=     6 aa     -1.02854       -0.199458        0.381577E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40445321     iterations=     8 aa    -0.974862        0.590090        -1.32098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34486840     iterations=    11 aa      1.54953        -1.45388        0.294760    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34486840     iterations=    13 aa     -1.34632        -2.02776        -1.26178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96465227     iterations=     9 aa      1.32638        -1.29636         1.05502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03126867     iterations=    14 aa     0.896324       -0.394560E-01   -0.878034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34486840     iterations=    19 aa     0.285861E-01     1.08906        -1.07970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08597840     iterations=    12 aa      1.18275       -0.105501        0.507822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98114971     iterations=    11 aa    -0.928655        0.715099       -0.645594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35964246     iterations=    13 aa      1.06222        0.160222         1.81128    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48168664     iterations=    19 aa     -1.09259        0.767671        -2.50769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40445321     iterations=     7 aa      2.10359       -0.453124E-01   -0.254546    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53467866     iterations=    18 aa      1.32349        0.678960E-01    -1.34094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35242691     iterations=    14 aa      1.39936        -2.30017         1.40882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40445321     iterations=    10 aa     0.516110         2.36937         1.28811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19523625     iterations=     9 aa     -1.75961        0.900047         1.66573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20622067     iterations=    13 aa    -0.892181        -1.52104       -0.501136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08597840     iterations=    13 aa     0.852665         2.43546        -1.71269    
guidesymopt> BEST orientation guidesym value     -20.53467866     for aa      1.323488257        0.6789598886E-01    -1.340944016     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3845024     RMS=    0.5381483320E-02
guidesymcheck> mean and sd:         0.5005439767        0.4925182958 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        2.1284184838        2.1284184838       -3.2112544301
      27        2.2529650140        2.2529650140       -3.5770864899
      58        2.6648035420        2.6648035420       -3.1512899127
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40614 E=     -119.8644301030 steps=   60 RMS= 0.75122E-02                               t=     2468.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40615 E=     -119.9666479014 steps=   68 RMS= 0.51730E-02                               t=     2468.8
guidesymcheck> mean and sd:         0.5133729130        0.4817081927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.8483380152        4.9767564990       -3.6312919536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40616 E=    -119.959791302051     steps=  121 RMS= 0.74502E-02 Markov E=    -120.384502366102     t=     2468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40617 E=    -120.569838910443     steps=  111 RMS= 0.76230E-02 Markov E=    -120.384502366102     t=     2468.9
guidesymopt> initial guidesym value for identity orientation=    -20.12037940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17114067    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40118854     iterations=    17 aa    -0.810195       -0.359545       -0.672569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33588525     iterations=     8 aa      2.09008        0.321619       -0.673307E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33468439     iterations=    11 aa     -1.83370       -0.723901       -0.559686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00022766     iterations=    13 aa      1.59208        -2.36550         1.11810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06776745     iterations=     9 aa    -0.461032        -1.04132        -2.30118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29090099     iterations=    12 aa      1.19371        0.364560         1.13470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89135006     iterations=    10 aa     -1.31617       -0.236200        0.689643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27246784     iterations=    15 aa      1.05496        -1.90832       -0.229293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77505585     iterations=    11 aa     -1.70566        0.327930       -0.842259    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.40118854     iterations=     8 aa    -0.188043         2.43625        0.866495    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23742948     iterations=    10 aa     -2.48090        -1.50035        -1.28950    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29090099     iterations=     9 aa     0.276767         2.40652        -1.56180    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33468439     iterations=    12 aa      1.16963        0.434509       -0.771510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00022766     iterations=    12 aa     -2.51246        0.241201       -0.711161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96596521     iterations=    17 aa     -2.02367       -0.674294         1.39151    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44279153     iterations=    16 aa    -0.728264       -0.659718       -0.263547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33588525     iterations=    11 aa      1.63502         1.43285        0.599488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02367706     iterations=    19 aa    -0.442463       -0.325112        -1.61306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27246784     iterations=    13 aa    -0.508098        0.830886       -0.288915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17114067     iterations=    20 aa     -1.14997         2.86935       -0.931822E-01
guidesymopt> BEST orientation guidesym value     -20.44279153     for aa    -0.7282640938       -0.6597180855       -0.2635470813     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5698389     RMS=    0.7622957599E-02
guidesymcheck> mean and sd:         0.4743022634        0.3037011273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4640612172        0.3027736190 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4384179597        1.8852969769       -3.2315303189
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40618 E=    -119.008620938692     steps=  125 RMS= 0.67547E-02 Markov E=    -120.569838910443     t=     2469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40619 E=    -118.716451890309     steps=   74 RMS= 0.76214E-02 Markov E=    -120.569838910443     t=     2469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40620 E=    -120.496578376097     steps=   79 RMS= 0.73532E-02 Markov E=    -120.569838910443     t=     2469.1
guidesymopt> initial guidesym value for identity orientation=    -19.88345325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42246062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80879862     iterations=     8 aa     0.795410       -0.197139         2.45151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14815951     iterations=    22 aa     0.882993         1.04450        -2.32386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13330477     iterations=     8 aa    -0.771926       -0.713507        0.983842    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59866110     iterations=    11 aa     0.995965         2.01401        0.368590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24653704     iterations=    12 aa      1.85634        -1.99551         1.43612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70813821     iterations=    10 aa     0.910483         1.80976       -0.619190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83087720     iterations=     7 aa     0.825527        -1.35023         1.59034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13330477     iterations=    12 aa    -0.835301        0.821034        -1.77491    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59866110     iterations=    12 aa    -0.924558       -0.252688       -0.939675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24653704     iterations=     9 aa     0.595855        0.769352        0.178918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14815951     iterations=     9 aa    -0.801328        0.672199        0.473443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75359577     iterations=    13 aa     0.888051       -0.471297       -0.236466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24653704     iterations=    10 aa     0.853123        -2.30932         1.16447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14815951     iterations=    26 aa     0.209287         1.12390        -1.43546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11110617     iterations=     5 aa     0.805948        -2.69341       -0.702777E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81406702     iterations=    11 aa     0.868615        -1.94860        0.146585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14815951     iterations=    15 aa     0.319747         1.12754        -1.59794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42246062     iterations=     8 aa      2.24932        0.772224       -0.629729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14815951     iterations=    15 aa     -1.27569       -0.394959         2.23271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16195710     iterations=    13 aa    -0.678456        0.537839       -0.145320    
guidesymopt> BEST orientation guidesym value     -20.59866110     for aa    -0.9245579638       -0.2526880699       -0.9396751104     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4965784     RMS=    0.7353202590E-02
guidesymcheck> mean and sd:         0.4307624707        0.2650601665 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4239168342        0.2890013826 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.3063769344        1.4937555272       -2.9721586742
      50        1.6406395969        1.7632717642       -3.6995358378
guidesymcheck> suggest replacing atom       50 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40621 E=     -120.3312121264 steps=  117 RMS= 0.76706E-02                               t=     2469.2
guidesymcheck> suggest replacing atom       11 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40622 E=     -119.9977486391 steps=  115 RMS= 0.77478E-02                               t=     2469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40623 E=    -119.295465399485     steps=   60 RMS= 0.72472E-02 Markov E=    -120.496578376097     t=     2469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40624 E=    -120.160035999780     steps=  112 RMS= 0.67833E-02 Markov E=    -120.496578376097     t=     2469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40625 E=    -120.104890344503     steps=  127 RMS= 0.58207E-02 Markov E=    -120.496578376097     t=     2469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40626 E=    -120.494915603495     steps=   65 RMS= 0.60844E-02 Markov E=    -120.496578376097     t=     2469.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40627 E=    -119.360915242461     steps=  132 RMS= 0.67194E-02 Markov E=    -120.494915603495     t=     2469.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40628 E=    -120.178955512248     steps=   64 RMS= 0.69755E-02 Markov E=    -120.494915603495     t=     2469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40629 E=    -119.845848977893     steps=   53 RMS= 0.74726E-02 Markov E=    -120.494915603495     t=     2469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40630 E=    -119.988621248616     steps=   78 RMS= 0.79918E-02 Markov E=    -120.494915603495     t=     2469.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40631 E=    -120.382646388744     steps=  103 RMS= 0.63865E-02 Markov E=    -120.494915603495     t=     2469.7
guidesymopt> initial guidesym value for identity orientation=    -19.66147075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14636286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12566504     iterations=    13 aa     -1.80673         1.44791        0.186340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84659699     iterations=    11 aa      1.94876        -1.23151       -0.143248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94988537     iterations=     8 aa      1.83104        -1.55349       -0.826608    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.17113028     iterations=    12 aa     -1.09579        0.180195         1.37539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96739642     iterations=     6 aa     -1.97447        -1.15926       -0.175904E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84659699     iterations=    18 aa    -0.843097       -0.483842         1.76304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12566504     iterations=    14 aa    -0.479774       -0.936176        -2.20248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88900755     iterations=    12 aa    -0.240913        -2.41512        -1.59771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02772330     iterations=    20 aa      1.18830       -0.946653        -2.54391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14636286     iterations=     8 aa      1.65781        -2.25497        0.582459E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72506123     iterations=    13 aa      1.89828       -0.322615       -0.446116    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.22115793     iterations=    11 aa    -0.893392       -0.290214       -0.788200    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.22115793     iterations=    17 aa      1.73342         1.40194       -0.642747E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12566504     iterations=    10 aa     -2.41946        -1.20377         1.15892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72506123     iterations=     7 aa      1.56586        -1.38264        -1.15572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17113028     iterations=    12 aa     -1.09581        0.180146         1.37548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71766563     iterations=    10 aa     0.811704        -1.93150        -1.84558    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.22115793     iterations=     7 aa      1.07131         1.98306        0.365654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57417285     iterations=    11 aa      1.42580        0.669189       -0.383881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73054049     iterations=    11 aa      1.07770        -1.01065        0.944170    
guidesymopt> BEST orientation guidesym value     -20.22115793     for aa    -0.8933923809       -0.2902144571       -0.7882001476     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3826464     RMS=    0.6386450093E-02
guidesymcheck> mean and sd:         0.4646830194        0.2976587649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3685972722        1.3685972722       -3.6495766405
guidesymcheck> mean and sd:         0.4813938857        0.3313864447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4921437450        2.8607410171       -3.6495766405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40632 E=    -120.119475754522     steps=   92 RMS= 0.66653E-02 Markov E=    -120.382646388744     t=     2469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40633 E=    -120.149557755991     steps=  114 RMS= 0.77799E-02 Markov E=    -120.382646388744     t=     2469.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40634 E=    -120.641669245076     steps=   97 RMS= 0.54693E-02 Markov E=    -120.382646388744     t=     2469.9
guidesymopt> initial guidesym value for identity orientation=    -19.71744543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00101356    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00101356     iterations=     6 aa     0.959229         1.04274        -2.53533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74529184     iterations=    10 aa     -1.72930        -1.08473        0.563232    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.07622076     iterations=    13 aa    -0.219577        -2.61588       -0.540767    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.10549893     iterations=     8 aa      1.55225         1.79558         1.26158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06227087     iterations=    15 aa      1.07841        0.153339         1.54397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74529184     iterations=    17 aa     0.873640       -0.995875        -1.69302    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.30481827     iterations=    18 aa    -0.681584        -1.98935        0.462862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81358405     iterations=     7 aa     0.470717         2.04640         2.01768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02587339     iterations=    11 aa     -2.16059        -1.87081        0.410694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87236234     iterations=     8 aa    -0.589912         1.69102        0.696532E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91313305     iterations=     8 aa     0.991667       -0.854518       -0.517924    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30993601     iterations=    12 aa      1.88326         1.86462         1.08158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30481827     iterations=     9 aa     0.280523         1.07031        0.815917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00101356     iterations=     8 aa     0.217679        -2.20060       -0.684082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95022998     iterations=    15 aa     0.932191        0.195999         1.33588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27351554     iterations=    18 aa    -0.851255         2.45331         1.08353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04159052     iterations=    17 aa      1.78099        -2.37785         1.29987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09861467     iterations=    15 aa     0.281919         1.19124         1.37442    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.30993601     iterations=    23 aa    -0.842822        0.243944E-01    0.763738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77015689     iterations=    18 aa    -0.799968        -1.04003         1.31872    
guidesymopt> BEST orientation guidesym value     -20.30993601     for aa    -0.8428222648        0.2439442991E-01    0.7637378471     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6416692     RMS=    0.5469256460E-02
guidesymcheck> mean and sd:         0.5353785405        0.4730468134 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        2.0191009755        2.0191009755       -3.3364355613
      10        2.0636545747        2.0636545747       -3.8453237292
guidesymcheck> suggest replacing atom       10 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40635 E=     -119.7752117229 steps=   86 RMS= 0.74396E-02                               t=     2470.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40636 E=     -120.6420260114 steps=   52 RMS= 0.49802E-02                               t=     2470.0
guidesymcheck> mean and sd:         0.5055634257        0.4432837261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4805537240        3.9520093634       -3.1916001370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40637 E=    -119.902093010485     steps=   79 RMS= 0.76760E-02 Markov E=    -120.641669245076     t=     2470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40638 E=    -119.654720454861     steps=   87 RMS= 0.67954E-02 Markov E=    -120.641669245076     t=     2470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40639 E=    -120.183674290261     steps=  189 RMS= 0.69725E-02 Markov E=    -120.641669245076     t=     2470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40640 E=    -119.645686450908     steps=   69 RMS= 0.65781E-02 Markov E=    -120.641669245076     t=     2470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40641 E=    -120.098353640036     steps=  108 RMS= 0.66566E-02 Markov E=    -120.641669245076     t=     2470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40642 E=    -119.701622303480     steps=   69 RMS= 0.68375E-02 Markov E=    -120.641669245076     t=     2470.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40643 E=    -119.182572254326     steps=  101 RMS= 0.73872E-02 Markov E=    -120.641669245076     t=     2470.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40644 E=    -120.362545242600     steps=   92 RMS= 0.56416E-02 Markov E=    -120.641669245076     t=     2470.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40645 E=    -119.021827299636     steps=  156 RMS= 0.75545E-02 Markov E=    -120.641669245076     t=     2470.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40646 E=    -120.767330028450     steps=   66 RMS= 0.53383E-02 Markov E=    -120.641669245076     t=     2470.6
guidesymopt> initial guidesym value for identity orientation=    -19.81864162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29251650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18482112     iterations=    11 aa     0.562705       -0.795637       -0.394088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00826444     iterations=     8 aa      2.16471        0.992286         1.70521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20581961     iterations=    11 aa     -1.82857        -1.40632        0.416447E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77728865     iterations=    18 aa     -1.64494        -2.08677         1.05998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89741560     iterations=    13 aa     0.179257E-01    -2.13467        -2.17359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77437585     iterations=    10 aa      1.72792       -0.690723        -1.38992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22371962     iterations=    11 aa     -1.64711        -1.11831        0.578826E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92788470     iterations=     8 aa    -0.287351       -0.556533        -1.49921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22856067     iterations=    13 aa     0.542606        0.947722        0.365073    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.29251650     iterations=    19 aa    -0.935941        0.455146        0.810622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89419427     iterations=    18 aa      1.59234       -0.644341        0.342556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20581961     iterations=    14 aa     -2.40012        0.114776       -0.655868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89419427     iterations=    11 aa     -1.36741        0.485570        0.449118    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41275669     iterations=    15 aa      1.77038         1.42316       -0.153494E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31217501     iterations=    16 aa    -0.324269       -0.905525        -1.95447    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.41275669     iterations=    21 aa    -0.910806       -0.998625E-01    -1.06281    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89334744     iterations=     8 aa     0.586658         2.57730         1.21396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20581961     iterations=    12 aa     0.913331       -0.327275        -1.79014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20581961     iterations=     6 aa     -1.89087        -1.32076       -0.530380E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22856067     iterations=    10 aa     -1.29243        -1.60006        0.539303E-01
guidesymopt> BEST orientation guidesym value     -20.41275669     for aa      1.770384214         1.423162878       -0.1534941350E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7673300     RMS=    0.5338327527E-02
guidesymcheck> mean and sd:         0.4987167445        0.3560026926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0624966581        2.0624966581       -3.6700471332
guidesymcheck> mean and sd:         0.4703409348        0.3089871373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4786319212        3.5411285793       -3.6700471332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40647 E=    -120.392908962130     steps=   89 RMS= 0.79408E-02 Markov E=    -120.767330028450     t=     2470.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40648 E=    -120.687653940189     steps=  128 RMS= 0.49103E-02 Markov E=    -120.767330028450     t=     2470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40649 E=    -120.241778186573     steps=   79 RMS= 0.76483E-02 Markov E=    -120.767330028450     t=     2470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40650 E=    -120.766962693530     steps=   75 RMS= 0.73012E-02 Markov E=    -120.767330028450     t=     2470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40651 E=    -120.035304534326     steps=   81 RMS= 0.73092E-02 Markov E=    -120.766962693530     t=     2470.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40652 E=    -119.888859960528     steps=   87 RMS= 0.77663E-02 Markov E=    -120.766962693530     t=     2470.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40653 E=    -118.838539094821     steps=   79 RMS= 0.68189E-02 Markov E=    -120.766962693530     t=     2471.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40654 E=    -120.765922811217     steps=   51 RMS= 0.75004E-02 Markov E=    -120.766962693530     t=     2471.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40655 E=    -119.780254939705     steps=   91 RMS= 0.72664E-02 Markov E=    -120.765922811217     t=     2471.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40656 E=    -120.098736321608     steps=   85 RMS= 0.73865E-02 Markov E=    -120.765922811217     t=     2471.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40657 E=    -120.579515742579     steps=   50 RMS= 0.73632E-02 Markov E=    -120.765922811217     t=     2471.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40658 E=    -120.249697489830     steps=   86 RMS= 0.75857E-02 Markov E=    -120.765922811217     t=     2471.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40659 E=    -119.408824440050     steps=  167 RMS= 0.78532E-02 Markov E=    -120.765922811217     t=     2471.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40660 E=    -120.767135349639     steps=   60 RMS= 0.57226E-02 Markov E=    -120.765922811217     t=     2471.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40661 E=    -119.611741678068     steps=  162 RMS= 0.75232E-02 Markov E=    -120.767135349639     t=     2471.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40662 E=    -120.373637977171     steps=   78 RMS= 0.79509E-02 Markov E=    -120.767135349639     t=     2471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40663 E=    -118.506906779283     steps=  107 RMS= 0.62649E-02 Markov E=    -120.767135349639     t=     2471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40664 E=    -120.767156761289     steps=   51 RMS= 0.51780E-02 Markov E=    -120.767135349639     t=     2471.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40665 E=    -120.073133540004     steps=   74 RMS= 0.72668E-02 Markov E=    -120.767156761289     t=     2471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40666 E=    -119.958236261498     steps=  142 RMS= 0.67369E-02 Markov E=    -120.767156761289     t=     2471.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40667 E=    -119.916989820578     steps=  149 RMS= 0.62918E-02 Markov E=    -120.767156761289     t=     2471.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40668 E=    -119.031797341864     steps=  125 RMS= 0.78330E-02 Markov E=    -120.767156761289     t=     2471.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40669 E=    -120.624693612793     steps=   74 RMS= 0.68608E-02 Markov E=    -120.767156761289     t=     2471.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40670 E=    -120.766521490044     steps=   55 RMS= 0.69327E-02 Markov E=    -120.767156761289     t=     2471.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40671 E=    -120.434391335833     steps=  164 RMS= 0.52432E-02 Markov E=    -120.766521490044     t=     2472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40672 E=    -120.118380413607     steps=   60 RMS= 0.58290E-02 Markov E=    -120.766521490044     t=     2472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40673 E=    -119.947345615252     steps=  138 RMS= 0.74142E-02 Markov E=    -120.766521490044     t=     2472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40674 E=    -120.093684785649     steps=   55 RMS= 0.61019E-02 Markov E=    -120.766521490044     t=     2472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40675 E=    -120.767094387645     steps=   57 RMS= 0.58060E-02 Markov E=    -120.766521490044     t=     2472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40676 E=    -119.888695366527     steps=   73 RMS= 0.62768E-02 Markov E=    -120.767094387645     t=     2472.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40677 E=    -120.969899544436     steps=   71 RMS= 0.45952E-02 Markov E=    -120.767094387645     t=     2472.2
guidesymopt> initial guidesym value for identity orientation=    -19.75715641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16327228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86156080     iterations=     7 aa      2.73357       -0.664317        -1.65915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91334088     iterations=     9 aa    -0.647896        -1.84909       -0.767982    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59111960     iterations=    13 aa    -0.269406       -0.838355         1.07157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97291184     iterations=    10 aa    -0.765121        -2.80114         1.29610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83214885     iterations=    19 aa      3.04871        0.688237       -0.199429    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30372114     iterations=     8 aa    -0.800743E-01     1.05475        -1.09234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04638080     iterations=    19 aa      1.09330        -1.77791        -1.71679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07296033     iterations=    17 aa     0.894676        -1.22041         2.19669    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59111960     iterations=     7 aa    -0.897535       -0.197212E-01    -1.25076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04638080     iterations=    13 aa      1.70408       -0.414911       -0.668357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02588293     iterations=     9 aa    -0.527471        0.446550        -2.78082    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59111960     iterations=    11 aa    -0.764128       -0.358728       -0.470472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08995466     iterations=    13 aa     -2.06264        0.947955        0.153259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30372114     iterations=     8 aa     -1.15676        -1.04251         2.84586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86931754     iterations=     9 aa     0.821643        0.943570         1.30913    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59111960     iterations=    16 aa    -0.910974        0.425027E-01    -1.37817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30372114     iterations=     8 aa    -0.534481        0.847413       -0.205735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86931754     iterations=     8 aa    -0.605395         2.44923        -1.61944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20985054     iterations=    12 aa     -1.11501        -1.09310        -2.88406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86156080     iterations=    12 aa      1.04625         1.82868       -0.491232    
guidesymopt> BEST orientation guidesym value     -20.59111960     for aa    -0.2694064316       -0.8383547969         1.071565943     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9698995     RMS=    0.4595166739E-02
guidesymcheck> mean and sd:         0.4767030662        0.3435478884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5596795767        1.5596795767       -3.9512816200
guidesymcheck> mean and sd:         0.4715175579        0.3468431359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7710852512        2.8115197511       -3.6111405761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40678 E=    -120.360869254027     steps=   69 RMS= 0.75335E-02 Markov E=    -120.969899544436     t=     2472.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40679 E=    -119.891646480023     steps=  104 RMS= 0.47265E-02 Markov E=    -120.969899544436     t=     2472.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40680 E=    -120.262641606977     steps=   85 RMS= 0.71404E-02 Markov E=    -120.969899544436     t=     2472.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40681 E=    -119.897316080139     steps=   60 RMS= 0.74914E-02 Markov E=    -120.969899544436     t=     2472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40682 E=    -118.828478559545     steps=  110 RMS= 0.73464E-02 Markov E=    -120.969899544436     t=     2472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40683 E=    -119.457173818480     steps=   66 RMS= 0.76165E-02 Markov E=    -120.969899544436     t=     2472.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40684 E=    -120.459237221950     steps=  121 RMS= 0.55933E-02 Markov E=    -120.969899544436     t=     2472.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40685 E=    -120.969873213772     steps=   61 RMS= 0.43838E-02 Markov E=    -120.969899544436     t=     2472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40686 E=    -119.695889584290     steps=   76 RMS= 0.57862E-02 Markov E=    -120.969873213772     t=     2472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40687 E=    -118.897949904387     steps=  105 RMS= 0.67688E-02 Markov E=    -120.969873213772     t=     2472.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40688 E=    -119.751711002720     steps=   93 RMS= 0.68198E-02 Markov E=    -120.969873213772     t=     2472.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40689 E=    -119.895419895399     steps=  116 RMS= 0.78559E-02 Markov E=    -120.969873213772     t=     2472.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40690 E=    -120.969315002472     steps=   59 RMS= 0.69304E-02 Markov E=    -120.969873213772     t=     2472.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40691 E=    -120.327624345853     steps=  106 RMS= 0.58159E-02 Markov E=    -120.969315002472     t=     2473.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40692 E=    -118.846287324731     steps=   95 RMS= 0.50827E-02 Markov E=    -120.969315002472     t=     2473.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40693 E=    -120.358899401261     steps=  120 RMS= 0.72685E-02 Markov E=    -120.969315002472     t=     2473.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40694 E=    -120.969833233633     steps=   71 RMS= 0.47667E-02 Markov E=    -120.969315002472     t=     2473.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40695 E=    -120.965666216699     steps=   98 RMS= 0.66491E-02 Markov E=    -120.969833233633     t=     2473.2
guidesymopt> initial guidesym value for identity orientation=    -19.81955105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18383285    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43847877     iterations=     9 aa    -0.383110         1.15140        -1.71211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02981265     iterations=     9 aa     -1.05863         1.44076        -1.41296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78918049     iterations=     7 aa      1.05526         2.31040       -0.450112E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45973953     iterations=    13 aa    -0.681990       -0.528895       -0.594483E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92114693     iterations=    12 aa     -1.42533         1.60759        -2.09309    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43847877     iterations=    16 aa     -1.05899       -0.333317         1.07756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23383177     iterations=     8 aa     0.394744         1.12667        -1.89689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38340343     iterations=    12 aa     -2.51152       -0.355692        0.894040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10859403     iterations=    11 aa     0.247226        0.369317         1.81280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18383285     iterations=    12 aa      2.10279        0.316352       -0.976992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01829997     iterations=    16 aa     0.457319       -0.546867         3.03191    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92114693     iterations=    12 aa    -0.547208E-01    -1.78517         1.38770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30770671     iterations=     9 aa     0.101481         1.11673        -1.80866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04394199     iterations=     9 aa     -1.37345       -0.508402        0.234337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09224264     iterations=     9 aa      1.95414       -0.462468       -0.999467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04394199     iterations=    12 aa      1.62957        0.415293        0.583022E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38340343     iterations=    10 aa     0.934855         2.43212        -1.00164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24774073     iterations=    12 aa     0.555062         1.08115        0.951911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09369342     iterations=     9 aa      2.23961        0.304975        -2.10182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30770671     iterations=    19 aa     0.270361         1.14709        -2.05637    
guidesymopt> BEST orientation guidesym value     -20.45973953     for aa    -0.6819902288       -0.5288949349       -0.5944831730E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9656662     RMS=    0.6649071907E-02
guidesymcheck> mean and sd:         0.5024277072        0.3708946474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9306054187        1.9306054187       -3.0636374654
guidesymcheck> mean and sd:         0.4926928828        0.3730036578 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.7765613409        3.0314260189       -2.8278574705
      15        1.9306054187        3.8612108374       -3.0636374654
guidesymcheck> suggest replacing atom       15 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40696 E=     -120.1119950438 steps=   69 RMS= 0.59551E-02                               t=     2473.3
guidesymcheck> suggest replacing atom       27 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40697 E=     -120.0700121768 steps=   50 RMS= 0.69701E-02                               t=     2473.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40698 E=    -120.245585527475     steps=  187 RMS= 0.72857E-02 Markov E=    -120.965666216699     t=     2473.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40699 E=    -119.581536020861     steps=  107 RMS= 0.69616E-02 Markov E=    -120.965666216699     t=     2473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40700 E=    -119.453685259104     steps=   98 RMS= 0.66319E-02 Markov E=    -120.965666216699     t=     2473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40701 E=    -119.835696666081     steps=   50 RMS= 0.74148E-02 Markov E=    -120.965666216699     t=     2473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40702 E=    -119.306212412639     steps=  187 RMS= 0.79819E-02 Markov E=    -120.965666216699     t=     2473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40703 E=    -120.614042671379     steps=   74 RMS= 0.74646E-02 Markov E=    -120.965666216699     t=     2473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40704 E=    -120.977012525010     steps=   70 RMS= 0.69693E-02 Markov E=    -120.965666216699     t=     2473.7
guidesymopt> initial guidesym value for identity orientation=    -19.83241090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16490888    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16490888     iterations=    11 aa     -2.90478        -1.09601       -0.975714    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40144817     iterations=    21 aa      1.01463        -2.08203         1.23600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10367715     iterations=    14 aa      1.52309         1.10538        0.863527E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47893511     iterations=    13 aa     0.653135         2.27360        0.643754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40144817     iterations=    17 aa     -2.25739       -0.443096E-01    -1.11966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29692858     iterations=     7 aa    -0.912952        -1.04546         2.71372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37291796     iterations=    10 aa     0.467545       -0.670227       -0.236438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01213982     iterations=    10 aa    -0.511550        0.578524E-01    -1.57341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06690888     iterations=     8 aa     -1.94118       -0.377824        -2.02417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07334777     iterations=    10 aa      1.13534         1.28104        -2.08516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06690888     iterations=    15 aa     -2.18659        0.224085         2.09107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40144817     iterations=    16 aa      1.08362        0.415326        -1.06872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07384380     iterations=    11 aa     -1.35389         1.44117        -1.51533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33247552     iterations=     7 aa    -0.646400        -1.28592         2.46244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40144817     iterations=    17 aa     0.338554         1.06039        0.532683    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06690888     iterations=    17 aa     -1.12878        -1.19365        -1.15253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40144817     iterations=    18 aa    -0.216545         1.18908         1.39809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06690888     iterations=    16 aa      1.13165         1.30283        -1.04970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11092494     iterations=     9 aa     -2.62994        0.910280       -0.210969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91204226     iterations=    10 aa    -0.914127E-02    -1.06805        0.126827    
guidesymopt> BEST orientation guidesym value     -20.47893511     for aa     0.6531354713         2.273596008        0.6437537799     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9770125     RMS=    0.6969257956E-02
guidesymcheck> mean and sd:         0.5028655969        0.3823031480 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1487610969        2.1487610969       -3.0686947725
guidesymcheck> mean and sd:         0.4882428156        0.3671086885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1503816646        4.2991427615       -3.0686947725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40705 E=    -120.291722220752     steps=  108 RMS= 0.63659E-02 Markov E=    -120.977012525010     t=     2473.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40706 E=    -119.457327558699     steps=  104 RMS= 0.73021E-02 Markov E=    -120.977012525010     t=     2473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40707 E=    -119.385497900981     steps=  101 RMS= 0.72322E-02 Markov E=    -120.977012525010     t=     2474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40708 E=    -120.093459556803     steps=   80 RMS= 0.69820E-02 Markov E=    -120.977012525010     t=     2474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40709 E=    -119.406576918076     steps=  143 RMS= 0.61482E-02 Markov E=    -120.977012525010     t=     2474.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40710 E=    -120.779957208932     steps=  148 RMS= 0.59287E-02 Markov E=    -120.977012525010     t=     2474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40711 E=    -120.689029415104     steps=   93 RMS= 0.78310E-02 Markov E=    -120.977012525010     t=     2474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40712 E=    -118.825194315651     steps=   63 RMS= 0.78173E-02 Markov E=    -120.977012525010     t=     2474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40713 E=    -120.889616003778     steps=   63 RMS= 0.69736E-02 Markov E=    -120.977012525010     t=     2474.3
guidesymopt> initial guidesym value for identity orientation=    -19.89114627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22448545    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39113691     iterations=    19 aa      1.37130         2.25762        -1.14536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04043495     iterations=    13 aa    -0.550044E-01   -0.598975         2.37788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87117064     iterations=     9 aa     -1.04027        0.853851         1.11987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10385286     iterations=    11 aa     0.481865         1.40069        -1.48532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13552002     iterations=    13 aa    -0.941067E-01    -2.15660        -2.24219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05873094     iterations=    21 aa    -0.677066         2.82579        0.583902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18587651     iterations=    12 aa      2.61019       -0.477275        0.667821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29700769     iterations=    13 aa      1.65508         1.72574         1.24715    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39113691     iterations=     6 aa     0.724540       -0.478064        0.530574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35568761     iterations=    15 aa     0.759856         1.13409        -2.65039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13552002     iterations=    19 aa     0.950761        -1.44169        -1.43171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97293996     iterations=    17 aa    -0.369785       -0.832053E-01    -2.89173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35568761     iterations=    13 aa      2.32460        0.503871        0.951112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22448545     iterations=     9 aa      1.82924        0.942625       -0.565343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22448545     iterations=     9 aa      1.01481        -1.13982         2.36006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95129509     iterations=     8 aa      1.07051       -0.701593         1.89512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18587651     iterations=    13 aa      1.27422        -2.15777        0.118996E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10385286     iterations=    10 aa     0.432973         1.40355        -1.43367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13962814     iterations=    15 aa     0.482697         1.45285        -1.98971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29700769     iterations=     7 aa     0.172379         1.42207        -2.42332    
guidesymopt> BEST orientation guidesym value     -20.39113691     for aa      1.371298380         2.257618426        -1.145357877     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8896160     RMS=    0.6973633677E-02
guidesymcheck> mean and sd:         0.4990400269        0.3279958927 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4954696400        0.3291009988 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4951177113        2.3431949172       -3.6134217435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40714 E=    -118.630838142463     steps=  140 RMS= 0.70620E-02 Markov E=    -120.889616003778     t=     2474.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40715 E=    -120.628795174135     steps=   74 RMS= 0.58940E-02 Markov E=    -120.889616003778     t=     2474.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40716 E=    -120.418950899831     steps=   85 RMS= 0.68982E-02 Markov E=    -120.889616003778     t=     2474.5
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40717 E=    -118.665697349389     steps=  128 RMS= 0.74321E-02 Markov E=    -120.889616003778     t=     2474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40718 E=    -121.329847191176     steps=  122 RMS= 0.57555E-02 Markov E=    -120.889616003778     t=     2474.6
guidesymopt> initial guidesym value for identity orientation=    -19.76035822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52408208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18063233     iterations=     8 aa      1.09935        -1.15730        -2.35636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22505760     iterations=    11 aa      1.87163         1.30449       -0.973477E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11038676     iterations=    14 aa     -2.37373        0.128174       -0.980820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86900651     iterations=    14 aa     0.753086        0.887469         1.59519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24671457     iterations=    13 aa    -0.873004E-01     1.17096        0.825758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11038676     iterations=     9 aa      1.93497        -1.92356         1.41569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24671457     iterations=    25 aa     0.145597         1.13889        0.469220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91589464     iterations=     8 aa      1.12501       -0.272691       -0.639640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92155431     iterations=    12 aa      1.19605         1.18809         2.09926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24671457     iterations=    11 aa     -2.16704       -0.501791        -1.15657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02392280     iterations=     6 aa      1.93391        0.763754        0.478393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92207996     iterations=     9 aa     0.130217         1.38723        -1.11116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18202934     iterations=    30 aa     -2.07545         1.23769        0.172170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86900651     iterations=     8 aa     0.950162        0.488063        0.894872    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74787117     iterations=    11 aa     0.368381        -1.78037         1.60371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99205263     iterations=    20 aa     -2.50545         1.23604       -0.332131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83380578     iterations=     7 aa    -0.222580         1.88109       -0.831925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99205263     iterations=     6 aa    -0.743888        -2.83163        0.547918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22505760     iterations=    10 aa     0.591319         2.28849        0.628343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85252040     iterations=    10 aa    -0.270381       -0.872027       -0.528861    
guidesymopt> BEST orientation guidesym value     -20.52408208     for aa    -0.5966710491        0.7493793978       -0.2171779780     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3298472     RMS=    0.5755543635E-02
guidesymcheck> mean and sd:         0.4759645734        0.3586337834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4581725542        0.3414307243 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.5066912201        2.3071342488       -3.7064276244
      47        1.5959543987        2.3504663992       -3.3651006256
guidesymcheck> suggest replacing atom       47 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40719 E=     -120.6113445344 steps=   55 RMS= 0.72925E-02                               t=     2474.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40720 E=     -119.6880081549 steps=   56 RMS= 0.76996E-02                               t=     2474.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40721 E=    -118.428526824085     steps=   85 RMS= 0.65104E-02 Markov E=    -121.329847191176     t=     2474.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40722 E=    -120.669742594374     steps=  148 RMS= 0.74471E-02 Markov E=    -121.329847191176     t=     2474.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40723 E=    -120.469542717343     steps=  107 RMS= 0.72139E-02 Markov E=    -121.329847191176     t=     2474.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40724 E=    -118.820349472582     steps=  135 RMS= 0.71630E-02 Markov E=    -121.329847191176     t=     2475.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40725 E=    -118.721779204422     steps=  133 RMS= 0.78967E-02 Markov E=    -121.329847191176     t=     2475.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40726 E=    -121.226044754431     steps=   59 RMS= 0.78830E-02 Markov E=    -121.329847191176     t=     2475.1
guidesymopt> initial guidesym value for identity orientation=    -19.81918741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03511674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99382361     iterations=    12 aa     -2.70941       -0.484290       -0.500522E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97907844     iterations=     5 aa      1.71601         2.35129        -1.00012    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71769628     iterations=    15 aa     0.464335         1.08445        -2.14052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99382361     iterations=    14 aa    -0.361515E-01    0.541897         2.69041    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71769628     iterations=    23 aa    -0.683872         3.70372         1.06674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05489876     iterations=    16 aa      1.09372       -0.484946       -0.898807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08320567     iterations=    10 aa    -0.365172        -1.56642       -0.346698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31843115     iterations=     8 aa     -1.87430       -0.983837       -0.789531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07447298     iterations=    17 aa     0.389518         2.15824         1.11566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97907844     iterations=     8 aa     -1.86625        -2.35673         1.03604    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71769628     iterations=    13 aa     0.713988         1.06236        -2.46141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10511758     iterations=    11 aa      1.46786        -1.60631        -1.04933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08320567     iterations=     7 aa      1.77205       -0.762242         1.72946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24066234     iterations=    10 aa     -1.76794        -1.39820       -0.177871    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83223458     iterations=    10 aa     0.894779         1.44524       -0.159288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20643530     iterations=    14 aa    -0.638490         1.99169       -0.820783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99382361     iterations=    10 aa     0.239113        0.350372         1.38679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24066234     iterations=    11 aa     -2.41251        0.912048        -1.15000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63151211     iterations=    11 aa     0.679852         1.46961        0.670629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20643530     iterations=     9 aa    -0.700104        -1.41941        -2.41494    
guidesymopt> BEST orientation guidesym value     -20.71769628     for aa     0.4643347724         1.084453877        -2.140515702     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2260448     RMS=    0.7882991808E-02
guidesymcheck> mean and sd:         0.4548829863        0.3536005415 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4267671324        0.3039824207 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40727 E=    -119.653244275937     steps=  107 RMS= 0.74238E-02 Markov E=    -121.226044754431     t=     2475.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40728 E=    -119.597482201272     steps=   80 RMS= 0.73244E-02 Markov E=    -121.226044754431     t=     2475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40729 E=    -120.365906674410     steps=   96 RMS= 0.58879E-02 Markov E=    -121.226044754431     t=     2475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40730 E=    -121.091329432418     steps=  146 RMS= 0.60363E-02 Markov E=    -121.226044754431     t=     2475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40731 E=    -119.937475320052     steps=   78 RMS= 0.77478E-02 Markov E=    -121.226044754431     t=     2475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40732 E=    -120.402275452017     steps=  107 RMS= 0.69416E-02 Markov E=    -121.226044754431     t=     2475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40733 E=    -121.227039292052     steps=   83 RMS= 0.62278E-02 Markov E=    -121.226044754431     t=     2475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40734 E=    -120.437737969692     steps=  107 RMS= 0.68522E-02 Markov E=    -121.227039292052     t=     2475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40735 E=    -119.009774161179     steps=   92 RMS= 0.74313E-02 Markov E=    -121.227039292052     t=     2475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40736 E=    -121.174475973089     steps=   85 RMS= 0.59891E-02 Markov E=    -121.227039292052     t=     2475.7
guidesymopt> initial guidesym value for identity orientation=    -19.75444088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25557337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10819854     iterations=     9 aa      1.40628         1.96043         1.69943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21063573     iterations=    15 aa    -0.366334         1.02070         2.03705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62377891     iterations=    14 aa      1.24110        -1.74595         1.69231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04098659     iterations=    13 aa     0.383298       -0.547100       -0.364084    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71320423     iterations=    12 aa    -0.550570        -2.36418        -1.04196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98224566     iterations=     8 aa     0.394314        0.287291E-01   -0.378434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05215310     iterations=     6 aa     -1.32886        -1.14047        -1.32573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37686006     iterations=    13 aa      1.21293         1.65037       -0.144114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25557337     iterations=    18 aa     0.681714       -0.889699       -0.552314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21063573     iterations=    12 aa     -2.43658        0.485611       -0.998818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11544095     iterations=     8 aa     -2.17144        0.431123        0.746936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94579625     iterations=     7 aa     0.502827E-01    0.108316        -1.70929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14840492     iterations=    11 aa    -0.717982       -0.490441       -0.331911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21063573     iterations=     9 aa     0.621860        0.634288       -0.267720E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37686006     iterations=     9 aa      1.99237        0.807202       -0.812704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90037229     iterations=    11 aa     0.124671        -1.05224        0.382487    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17016136     iterations=     8 aa     0.264475       -0.182326         2.57157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11647497     iterations=    12 aa      2.03745       -0.684158        -1.00261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80758553     iterations=    14 aa    -0.158172         1.28671       -0.485335    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71320423     iterations=    16 aa    -0.235331        0.959155       -0.971270    
guidesymopt> BEST orientation guidesym value     -20.71320423     for aa    -0.2353313820        0.9591552254       -0.9712697536     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1744760     RMS=    0.5989148468E-02
guidesymcheck> mean and sd:         0.4518188041        0.3605708906 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4190857429        0.2959105695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40737 E=    -120.199615730001     steps=  101 RMS= 0.70610E-02 Markov E=    -121.174475973089     t=     2475.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40738 E=    -119.707117456808     steps=  117 RMS= 0.72461E-02 Markov E=    -121.174475973089     t=     2475.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40739 E=    -120.714895526519     steps=   61 RMS= 0.69069E-02 Markov E=    -121.174475973089     t=     2475.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40740 E=    -119.915405349615     steps=  108 RMS= 0.73511E-02 Markov E=    -121.174475973089     t=     2476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40741 E=    -120.388517635554     steps=   82 RMS= 0.65823E-02 Markov E=    -121.174475973089     t=     2476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40742 E=    -120.032494615234     steps=  130 RMS= 0.70068E-02 Markov E=    -121.174475973089     t=     2476.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40743 E=    -121.132831451159     steps=   67 RMS= 0.61784E-02 Markov E=    -121.174475973089     t=     2476.1
guidesymopt> initial guidesym value for identity orientation=    -19.80267432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28097317    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71185587     iterations=    13 aa     -1.07582       -0.801677         2.59229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95065735     iterations=     7 aa     0.859279E-01    0.574804        -2.61125    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71185587     iterations=    12 aa    -0.563771        0.766314       -0.242673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99393404     iterations=     9 aa     -2.29218       -0.769651         2.11253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88683255     iterations=    24 aa      1.74333       -0.959762        -1.81439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16575487     iterations=     6 aa    -0.196676       -0.173358        -1.15158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07363545     iterations=    13 aa    -0.587404        0.231569       -0.629964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21675545     iterations=    13 aa      1.23454       -0.689493        0.301604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30413110     iterations=    10 aa      1.81288         1.08643       -0.619119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15756711     iterations=    14 aa     0.991450        0.394408E-01     2.23763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02481314     iterations=     8 aa    -0.738061        -1.72071         1.77315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18522158     iterations=    16 aa     -2.07587        0.350829E-01   -0.892975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84143106     iterations=     9 aa     0.719990       -0.528552       -0.839326    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71185587     iterations=    12 aa      2.32568         1.04837         1.23406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00655632     iterations=     8 aa      1.28372        -1.50113       -0.578724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18791856     iterations=     7 aa     -1.15230       -0.161962       -0.600068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86110447     iterations=    19 aa    -0.390764         1.59968        -2.05150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99393404     iterations=    12 aa    -0.408596         1.65454       -0.436295E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99909444     iterations=     9 aa      1.18819        -2.34605        0.441195E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71185587     iterations=    23 aa     -1.30188        -2.24020        -1.27917    
guidesymopt> BEST orientation guidesym value     -20.71185587     for aa     -1.075815118       -0.8016767815         2.592285159     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1328315     RMS=    0.6178393175E-02
guidesymcheck> mean and sd:         0.4401993871        0.3506441670 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4408959636        0.3461170298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6889680019        2.5111376557       -3.4445359068
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40744 E=    -121.021332899430     steps=   99 RMS= 0.76220E-02 Markov E=    -121.132831451159     t=     2476.2
guidesymopt> initial guidesym value for identity orientation=    -19.97582370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46177532    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50491490     iterations=    17 aa     0.872139        0.341081       -0.833798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33429046     iterations=    10 aa    -0.921175        0.667579        -2.49116    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50491490     iterations=     5 aa    -0.167393         1.02317         1.68088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98538328     iterations=     8 aa    -0.889527        -1.27487        0.356584    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50491490     iterations=     8 aa    -0.177969         1.02451         1.69865    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12727617     iterations=    11 aa    -0.728165        0.636173        0.181237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28892849     iterations=    14 aa     0.346683       -0.610342        -1.08180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49410366     iterations=    11 aa    -0.220893         2.17553        -1.08160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44467819     iterations=    12 aa     0.188479       -0.595513       -0.891312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20961284     iterations=     8 aa    -0.727564         2.26133       -0.887282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49410366     iterations=    10 aa     -1.28748         1.55698       -0.371502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46177532     iterations=     8 aa     0.590892         2.01299        0.418611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44467819     iterations=     7 aa    -0.640166E-01   -0.679488        -1.66294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26246808     iterations=     7 aa     -1.72394       -0.932317        -1.25569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49410366     iterations=     9 aa     -1.07993         1.73387       -0.539825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46177532     iterations=    12 aa     -1.31778        0.597672        -2.38940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13775777     iterations=    10 aa      1.52368        -2.63744        0.588033E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13775777     iterations=    10 aa    -0.920388E-01    0.449524E-01     1.26480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49410366     iterations=     9 aa     0.211913         2.27349        -1.28812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17982940     iterations=     7 aa     -2.46261        -1.26877        -1.19369    
guidesymopt> BEST orientation guidesym value     -21.12727617     for aa    -0.7281649921        0.6361727819        0.1812368023     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0213329     RMS=    0.7622043466E-02
guidesymcheck> mean and sd:         0.3894176991        0.3419051577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4236626113        1.4236626113       -3.6531120096
guidesymcheck> mean and sd:         0.3860340000        0.3341591663 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7155737627        2.4962999305       -3.2986987082
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40745 E=    -119.400256844803     steps=  106 RMS= 0.79725E-02 Markov E=    -121.021332899430     t=     2476.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40746 E=    -119.786999253564     steps=   78 RMS= 0.77590E-02 Markov E=    -121.021332899430     t=     2476.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40747 E=    -121.016499742626     steps=   58 RMS= 0.73855E-02 Markov E=    -121.021332899430     t=     2476.4
guidesymopt> initial guidesym value for identity orientation=    -20.02212690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44699386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32935043     iterations=     9 aa    -0.500271         1.32625        0.933419    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21837633     iterations=     9 aa     0.428030       -0.155758        -1.12917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42855416     iterations=    10 aa    -0.986998        -2.02808        0.335879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32030223     iterations=     9 aa     -1.25577         1.95199        0.193152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38589619     iterations=    17 aa     -2.25282        0.193730       -0.655094    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44699386     iterations=    13 aa      1.93154        0.859303       -0.591201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17240514     iterations=    12 aa     0.470007        0.885878         2.95006    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44699386     iterations=    12 aa     0.717772         1.95512        0.388960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16763240     iterations=    16 aa    -0.416115        -1.41511        0.233039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42855416     iterations=     9 aa      1.19983        -2.30158         1.19879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13788930     iterations=     9 aa      2.73924        0.804771         1.26134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01621821     iterations=    11 aa     0.118126        -1.13545        -2.38440    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09704006     iterations=    10 aa     0.345149         1.10322        -1.92457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55137844     iterations=     7 aa     -1.05399        0.457280        -1.83546    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09704006     iterations=    20 aa      2.29736         1.14687         1.28759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52853457     iterations=     7 aa      1.37082        -2.19555        -1.66791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21837633     iterations=     8 aa     -2.12962         1.89018       -0.507550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16763240     iterations=    10 aa     -1.03775        -1.07564       -0.547961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36344968     iterations=    11 aa      1.88057         2.00305        -1.13640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31341457     iterations=    14 aa    -0.610790        0.251804        0.825404E-01
guidesymopt> BEST orientation guidesym value     -21.09704006     for aa      2.297361411         1.146871972         1.287587001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0164997     RMS=    0.7385489918E-02
guidesymcheck> mean and sd:         0.4104281922        0.3753344720 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6934862517        1.6934862517       -3.3052492964
guidesymcheck> mean and sd:         0.4035468506        0.3646416928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5021916321        2.9351201861       -3.5923488856
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40748 E=    -121.025525034231     steps=   88 RMS= 0.77333E-02 Markov E=    -121.016499742626     t=     2476.5
guidesymopt> initial guidesym value for identity orientation=    -20.00475744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47417189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97333175     iterations=    10 aa    -0.695714        -1.07726         1.56350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18222932     iterations=    10 aa      1.33430        0.970810        0.880321    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98684853     iterations=    15 aa     -1.10766       -0.676546         2.43951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41624291     iterations=     8 aa     -2.42820        0.390074       -0.994139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16984756     iterations=    17 aa      1.85701        -1.92765       -0.411218E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18222932     iterations=    17 aa     -1.30917         1.06313        -1.15039    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98684853     iterations=    20 aa     -3.16669       -0.823094        -1.48680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33874319     iterations=     7 aa     -2.65233       -0.266875        0.669593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44640817     iterations=    11 aa    -0.719859       -0.445854       -0.336978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15896649     iterations=    20 aa    -0.243611         3.11464       -0.675345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36307526     iterations=     8 aa    -0.983276         1.88228       -0.170427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47417189     iterations=     8 aa      1.24785        0.267226         1.38893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38636183     iterations=     9 aa    -0.831388       -0.548652       -0.128401E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23906624     iterations=     8 aa      1.30914        -1.09821         1.33395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31952665     iterations=     8 aa      2.53052         1.51303       -0.269857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97333175     iterations=     9 aa    -0.310169        -1.41625         2.15738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15896649     iterations=    13 aa     0.419488       -0.182036        -1.21259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18222932     iterations=    13 aa     -1.16319        -1.22435         1.16030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31952665     iterations=    19 aa     0.241492       -0.206360         2.20097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05774755     iterations=     8 aa     0.861277       -0.112445        0.104842    
guidesymopt> BEST orientation guidesym value     -20.98684853     for aa     -1.107660984       -0.6765461637         2.439512165     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0255250     RMS=    0.7733323119E-02
guidesymcheck> mean and sd:         0.4207170666        0.3773490262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4174070184        0.3733105854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7200014420        2.5068509032       -3.2975016125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40749 E=    -119.673790727468     steps=   75 RMS= 0.79927E-02 Markov E=    -121.025525034231     t=     2476.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40750 E=    -121.022300581854     steps=   81 RMS= 0.78167E-02 Markov E=    -121.025525034231     t=     2476.6
guidesymopt> initial guidesym value for identity orientation=    -19.98860819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48927095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36959741     iterations=    12 aa    -0.496726       -0.762358        -1.99539    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18470066     iterations=     6 aa    -0.205758        -2.34092       -0.403989    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10562061     iterations=    34 aa     0.350386         1.10019        -1.92878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51231680     iterations=    12 aa     -1.55892         1.14955       -0.957093E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21238823     iterations=     9 aa      1.46452        0.929137       -0.876905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52840799     iterations=    14 aa     -1.16551        -1.91924        0.210434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43452289     iterations=    25 aa      1.25045         1.74244        0.490942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06067361     iterations=     9 aa    -0.675075        -1.43991        -1.16120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52840799     iterations=    32 aa     -1.34935         2.87010        -1.42434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40652744     iterations=    10 aa    -0.472417       -0.674502        -2.62641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29052703     iterations=    17 aa     -1.47643        -1.29132        0.113223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09116306     iterations=    13 aa      1.94486       -0.696640         1.13689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52840799     iterations=    10 aa    -0.355534E-01    0.995260         1.43507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43452289     iterations=    15 aa    -0.600883       -0.882187        0.793838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04630399     iterations=     7 aa     -1.66917       -0.417511         1.81413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04944359     iterations=     7 aa     0.249043E-01    -2.79394        0.532966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52840799     iterations=     9 aa     0.379258        0.836825        0.584666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52840799     iterations=    14 aa     -2.38321       -0.625045E-01   -0.834720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21238823     iterations=    12 aa     0.848355         1.42708       -0.174497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48927095     iterations=    12 aa     0.882523        -1.09284         2.30896    
guidesymopt> BEST orientation guidesym value     -21.10562061     for aa     0.3503858509         1.100190645        -1.928777236     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0223006     RMS=    0.7816677161E-02
guidesymcheck> mean and sd:         0.3874413602        0.3393564642 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3889735303        0.3389291135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7029589513        2.4351535271       -3.3472830001
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40751 E=    -120.661732769013     steps=   98 RMS= 0.73386E-02 Markov E=    -121.022300581854     t=     2476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40752 E=    -119.748214568999     steps=  133 RMS= 0.60806E-02 Markov E=    -121.022300581854     t=     2476.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40753 E=    -120.083151350407     steps=   62 RMS= 0.75678E-02 Markov E=    -121.022300581854     t=     2476.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40754 E=    -120.384426765141     steps=   68 RMS= 0.72989E-02 Markov E=    -121.022300581854     t=     2476.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40755 E=    -121.022920251975     steps=   76 RMS= 0.63273E-02 Markov E=    -121.022300581854     t=     2476.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40756 E=    -120.339353615631     steps=  112 RMS= 0.68572E-02 Markov E=    -121.022920251975     t=     2477.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40757 E=    -121.024979372211     steps=   53 RMS= 0.71433E-02 Markov E=    -121.022920251975     t=     2477.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40758 E=    -120.709761846394     steps=  116 RMS= 0.74188E-02 Markov E=    -121.024979372211     t=     2477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40759 E=    -120.071541018100     steps=  124 RMS= 0.76724E-02 Markov E=    -121.024979372211     t=     2477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40760 E=    -120.430298290394     steps=   97 RMS= 0.64488E-02 Markov E=    -121.024979372211     t=     2477.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40761 E=    -119.796484625233     steps=   81 RMS= 0.63688E-02 Markov E=    -121.024979372211     t=     2477.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40762 E=    -120.906512331878     steps=   73 RMS= 0.55901E-02 Markov E=    -121.024979372211     t=     2477.3
guidesymopt> initial guidesym value for identity orientation=    -20.03296827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08797771    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32773842     iterations=    11 aa     -2.38432       -0.862677       -0.460323    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94262097     iterations=    14 aa     0.936074        -2.00218       -0.362969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35237004     iterations=    10 aa    -0.855148       -0.317492       -0.824819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32966291     iterations=    12 aa    -0.540554       -0.917409        0.892217    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94262097     iterations=     9 aa    -0.514096        0.811539       -0.360952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37422604     iterations=    20 aa      1.01770         1.76891       -0.414650E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94262097     iterations=    16 aa      1.76732        -1.29951        0.199229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37422604     iterations=    17 aa    -0.207672        -1.09704        0.540802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15077588     iterations=     8 aa    -0.763033         1.06918       -0.756582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37422604     iterations=    15 aa     -2.08199         1.49678         1.55983    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26978846     iterations=    18 aa      1.61640        0.443147        -1.88335    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94262097     iterations=    14 aa     0.472941        -2.20509       -0.608952    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94262097     iterations=    11 aa      1.61833        -1.47228        0.817655E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90526183     iterations=     9 aa    -0.934949         1.13123        -1.12018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28488566     iterations=    17 aa     -1.38439         1.05528         1.42257    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94262097     iterations=    19 aa      1.56867        -1.52390        0.447387E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32773842     iterations=     8 aa     -2.66504        0.440263       -0.817073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35237004     iterations=    11 aa      1.74312         1.43822       -0.115329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32966291     iterations=    14 aa    -0.692077       -0.775672        0.537233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36396357     iterations=    13 aa    -0.838608         1.13253         2.61802    
guidesymopt> BEST orientation guidesym value     -20.94262097     for aa      1.767319379        -1.299507409        0.1992291443     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9065123     RMS=    0.5590103938E-02
guidesymcheck> mean and sd:         0.3855222005        0.2816538899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4340759935        0.3966110633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9167088899        2.8222254935       -3.7015149673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40763 E=    -119.423629729986     steps=   80 RMS= 0.74082E-02 Markov E=    -120.906512331878     t=     2477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40764 E=    -120.643746943161     steps=   87 RMS= 0.59558E-02 Markov E=    -120.906512331878     t=     2477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40765 E=    -120.250495546286     steps=  125 RMS= 0.79329E-02 Markov E=    -120.906512331878     t=     2477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40766 E=    -120.006877123527     steps=   75 RMS= 0.75160E-02 Markov E=    -120.906512331878     t=     2477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40767 E=    -119.888492840698     steps=  115 RMS= 0.45020E-02 Markov E=    -120.906512331878     t=     2477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40768 E=    -120.296198068123     steps=  114 RMS= 0.76128E-02 Markov E=    -120.906512331878     t=     2477.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40769 E=    -120.847694443341     steps=   89 RMS= 0.78412E-02 Markov E=    -120.906512331878     t=     2477.7
guidesymopt> initial guidesym value for identity orientation=    -19.91011864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34353709    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40891209     iterations=    10 aa     -2.10748        0.459203        -1.13531    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90188925     iterations=    13 aa    -0.749159        -2.34187        -1.12524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27021250     iterations=    13 aa      1.74512        0.747681        -1.71539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99442168     iterations=    10 aa      2.91677        0.410070        0.614695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07943289     iterations=    11 aa    -0.637869E-01     1.46290        -1.75706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25758477     iterations=     9 aa    -0.484179         1.77050       -0.895420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40891209     iterations=    13 aa    -0.708270         1.40309         2.28756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30689397     iterations=    37 aa     -1.13339         2.92536        -1.49458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88294868     iterations=     7 aa      1.50823        -1.60444        -1.11159    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90188925     iterations=    10 aa     0.612556        -2.15423       -0.550423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34353709     iterations=    12 aa     -1.45639        0.692584        -2.62984    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90188925     iterations=    20 aa     -1.08093       -0.927411E-01     1.61937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87765149     iterations=    21 aa     0.112243        -1.10135        0.306678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35459237     iterations=     8 aa     -2.22679        -2.51255        0.223020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35270072     iterations=    12 aa     -1.17204       -0.649500E-01   -0.780503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07158264     iterations=    16 aa      2.31221       -0.966341         1.71394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26497375     iterations=    16 aa     0.296216        -1.37586       -0.769388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07158264     iterations=     7 aa      1.20989        -1.75951         1.15350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34353709     iterations=    38 aa     -1.78948         1.68555         1.44867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35270072     iterations=    25 aa      1.72481         1.01673        0.476465E-01
guidesymopt> BEST orientation guidesym value     -20.90188925     for aa     -1.080928854       -0.9274107684E-01     1.619373115     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8476944     RMS=    0.7841190164E-02
guidesymcheck> mean and sd:         0.4225127773        0.3648075576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8183107124        1.8183107124       -3.5928647192
guidesymcheck> mean and sd:         0.3895164288        0.2892677491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40770 E=    -120.753411249272     steps=   94 RMS= 0.78884E-02 Markov E=    -120.847694443341     t=     2477.8
guidesymopt> initial guidesym value for identity orientation=    -19.93542880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32397453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92644429     iterations=    17 aa     0.961844E-01    -2.74416         1.54728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00310660     iterations=    19 aa      1.36072       -0.333531         2.98942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25155448     iterations=     9 aa      1.61840         2.02004       -0.952810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96412572     iterations=     7 aa     -1.11042        -1.29520         2.22894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29502459     iterations=    11 aa      1.94984       -0.869177         1.74941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14984836     iterations=     7 aa     -1.54210        0.178401E-01    0.115727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22154855     iterations=    10 aa     -2.01342       -0.959003         1.76860    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72704772     iterations=    23 aa      2.00571       -0.950972        0.402355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14984836     iterations=    13 aa     0.306221         2.22125        -2.30673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32841830     iterations=     8 aa    -0.437344        -2.24508        0.780622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01996706     iterations=    14 aa     -2.66968        0.415249E-01   -0.736654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32397453     iterations=     8 aa      1.30966       -0.408221        -1.74519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21485136     iterations=    10 aa    -0.903189         2.13168         1.27562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32841830     iterations=    17 aa     0.177742        -2.38750         1.04096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09660322     iterations=    18 aa     0.199775        0.467093        0.910270    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72704772     iterations=    10 aa     -2.10711        -1.88230        -1.45382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01996706     iterations=    10 aa     0.690748E-01    0.678787         1.02015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16996460     iterations=     9 aa      1.92123       -0.695883         1.07942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85885148     iterations=    11 aa     -1.14380       -0.905413E-01     2.46823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25155448     iterations=    21 aa     0.464848       -0.658321        0.437652    
guidesymopt> BEST orientation guidesym value     -20.72704772     for aa      2.005705030       -0.9509717669        0.4023550142     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7534112     RMS=    0.7888414634E-02
guidesymcheck> mean and sd:         0.4366753603        0.3711171048 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.6304808996        1.6304808996       -3.1940394495
      31        1.9375514614        1.9375514614       -3.5635863797
guidesymcheck> suggest replacing atom       31 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40771 E=     -119.0262588462 steps=   70 RMS= 0.73015E-02                               t=     2477.9
guidesymcheck> suggest replacing atom       20 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40772 E=     -120.9787336386 steps=   55 RMS= 0.65458E-02                               t=     2477.9
guidesymcheck> mean and sd:         0.4562098713        0.4025369978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8817539946        3.5122348942       -3.4991941887
guidesymcheck> new minimum improves the energy from     -120.7534112     to     -120.9787336    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40773 E=    -119.591874021144     steps=   67 RMS= 0.56655E-02 Markov E=    -120.978733638638     t=     2478.0
guidesymopt> initial guidesym value for identity orientation=    -19.91398187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41512839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27196672     iterations=    14 aa      1.53283        0.411865         1.52878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08938915     iterations=     7 aa     0.400907         1.07434       -0.100254    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28831236     iterations=    11 aa      1.91018         1.50427        -1.96567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37545841     iterations=    14 aa     0.509953        -2.35922         1.15360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37003215     iterations=    11 aa     -1.08260         2.29839       -0.268408    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95257147     iterations=    12 aa     -1.10023       -0.605630         2.34953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14543029     iterations=     8 aa      1.65867         1.55295         1.59714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92043077     iterations=     8 aa     0.950276         2.11078         1.29675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18644173     iterations=    16 aa    -0.776175        -1.65770         1.60283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15624573     iterations=    23 aa     0.585719       -0.491364        -2.83504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99162650     iterations=     8 aa      2.36237       -0.976487       -0.279803    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95257147     iterations=    13 aa     -1.05201       -0.916606         2.70370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92043077     iterations=     7 aa      1.82271        -1.02833       -0.701238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22253491     iterations=     8 aa    -0.829924         1.39602        0.823675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22253491     iterations=    11 aa     -1.54993       -0.962362        -1.54662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37545841     iterations=     9 aa     -1.87259        -1.06004       -0.234662    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95257147     iterations=     8 aa     -1.22761        -2.26261        -1.26668    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95257147     iterations=    13 aa     0.149927         1.07613        -1.66592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99162650     iterations=     9 aa    -0.725142E-01    0.876987        -2.77876    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95257147     iterations=     9 aa    -0.705202E-01    -2.33735       -0.866552    
guidesymopt> BEST orientation guidesym value     -20.95257147     for aa     0.1499268913         1.076125962        -1.665919854     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9787336     RMS=    0.5665526408E-02
guidesymcheck> mean and sd:         0.4116501952        0.3610909850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8602478735        1.8602478735       -3.6410133038
guidesymcheck> mean and sd:         0.3883914826        0.2946854359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.3362125833        2.1557132405       -3.2026702924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40774 E=    -119.905020699685     steps=   92 RMS= 0.71370E-02 Markov E=    -120.978733638638     t=     2478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40775 E=    -120.196247757431     steps=  124 RMS= 0.61192E-02 Markov E=    -120.978733638638     t=     2478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40776 E=    -118.280596156634     steps=   67 RMS= 0.70878E-02 Markov E=    -120.978733638638     t=     2478.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40777 E=    -120.295703334975     steps=   81 RMS= 0.65617E-02 Markov E=    -120.978733638638     t=     2478.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40778 E=    -118.649671632695     steps=   88 RMS= 0.74940E-02 Markov E=    -120.978733638638     t=     2478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40779 E=    -120.260254218770     steps=   83 RMS= 0.77308E-02 Markov E=    -120.978733638638     t=     2478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40780 E=    -120.300664021863     steps=   64 RMS= 0.72724E-02 Markov E=    -120.978733638638     t=     2478.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40781 E=    -120.908184182070     steps=   72 RMS= 0.76982E-02 Markov E=    -120.978733638638     t=     2478.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40782 E=    -120.965439926234     steps=   50 RMS= 0.58524E-02 Markov E=    -120.978733638638     t=     2478.4
guidesymopt> initial guidesym value for identity orientation=    -19.97860507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57446172    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96599446     iterations=     8 aa     -1.05387        0.520440       -0.905843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04131233     iterations=    11 aa    -0.682829         1.83697        -1.92960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30113192     iterations=    13 aa     -1.29754        -1.61940        -2.42770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39572010     iterations=    20 aa     0.324042         1.20582         1.05094    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88583081     iterations=    11 aa     -1.09132       -0.578149         2.29761    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88583081     iterations=    16 aa    -0.650536        0.690664       -0.596658E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14596977     iterations=     8 aa     -2.26096        0.883486        0.551478    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13100162     iterations=     7 aa      1.31767       -0.876826         1.14887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36602471     iterations=    10 aa    -0.370306        -1.03295        0.304284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57446172     iterations=    10 aa    -0.739361       -0.461301       -0.425218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07401343     iterations=     9 aa     0.387849        0.126289E-01   -0.195878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95250461     iterations=    16 aa     0.988757        0.448540        -1.76296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88969164     iterations=    12 aa     -2.07041        -1.63152        -1.11793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23770906     iterations=     9 aa     -2.07034        0.299425        0.557008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23770906     iterations=    13 aa     -1.91172        0.755750        0.271779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05232389     iterations=     8 aa      1.17174       -0.399447         2.79655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31282331     iterations=    18 aa      1.66572        -2.87782       -0.316751    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88583081     iterations=     8 aa     -1.08610       -0.223464         1.80079    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88583081     iterations=    13 aa    -0.700937        0.639637        0.800291E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31282331     iterations=     9 aa      1.79747         2.26032       -0.168415    
guidesymopt> BEST orientation guidesym value     -20.88583081     for aa    -0.6505357655        0.6906636250       -0.5966576392E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9654399     RMS=    0.5852405722E-02
guidesymcheck> mean and sd:         0.4578583846        0.4037862818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9448997625        1.9448997625       -3.6318383068
guidesymcheck> mean and sd:         0.4107630003        0.3108129647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40783 E=    -119.654107536768     steps=   74 RMS= 0.75505E-02 Markov E=    -120.965439926234     t=     2478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40784 E=    -119.335375494466     steps=  118 RMS= 0.77763E-02 Markov E=    -120.965439926234     t=     2478.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40785 E=    -120.979042990260     steps=   62 RMS= 0.78252E-02 Markov E=    -120.965439926234     t=     2478.6
guidesymopt> initial guidesym value for identity orientation=    -19.94195927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34882052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06519313     iterations=    10 aa     0.615908       -0.148016        -1.93243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19727324     iterations=    12 aa      2.49139       -0.893175         1.67099    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87566708     iterations=    13 aa      1.92779        -1.08269        0.310354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03482319     iterations=     8 aa    -0.419793        0.528517        -1.99757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01188053     iterations=    10 aa      1.48677        0.437047         2.22289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26045762     iterations=     7 aa    -0.279859       -0.123549        -1.77268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00825769     iterations=    14 aa    -0.802228        -1.22842       -0.219077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19727324     iterations=     6 aa      1.51860       -0.248023        -2.40127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25920500     iterations=     8 aa    -0.243198         2.32588         1.40106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09286379     iterations=    13 aa    -0.383716E-01    0.582070         2.85932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25920500     iterations=    10 aa     -1.17804        0.626609        -1.71388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95311397     iterations=    12 aa     0.827864        0.985191         1.56636    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87566708     iterations=    14 aa      2.37325        0.443291         1.02400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00825769     iterations=     7 aa    -0.619801        -1.32571        0.109091E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26045762     iterations=    10 aa      1.30264         2.56758       -0.793964E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34882052     iterations=    31 aa      3.26365       -0.825316         1.48003    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87566708     iterations=    13 aa    -0.993761        0.167016         1.14535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08476229     iterations=     8 aa    -0.166069         1.45224        -1.59683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21721301     iterations=    16 aa    -0.399860        -1.58902        -2.15165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08476229     iterations=     7 aa     0.913037        -1.71156       -0.777984    
guidesymopt> BEST orientation guidesym value     -20.87566708     for aa      2.373252474        0.4432906847         1.024004047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9790430     RMS=    0.7825179876E-02
guidesymcheck> mean and sd:         0.4087316723        0.3142616201 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4495274269        0.3982096627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.9360460251        2.6294625060       -3.6395183650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40786 E=    -118.526080928993     steps=  140 RMS= 0.59678E-02 Markov E=    -120.979042990260     t=     2478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40787 E=    -120.527297624828     steps=   89 RMS= 0.61260E-02 Markov E=    -120.979042990260     t=     2478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40788 E=    -120.914060561915     steps=  111 RMS= 0.76031E-02 Markov E=    -120.979042990260     t=     2478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40789 E=    -120.965019211336     steps=   76 RMS= 0.77685E-02 Markov E=    -120.979042990260     t=     2478.9
guidesymopt> initial guidesym value for identity orientation=    -19.97812238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43657413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02618141     iterations=     9 aa    -0.119828        -2.48789         1.51908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30512649     iterations=    18 aa     0.865412        0.345499       -0.731594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29502264     iterations=    13 aa    -0.993392       -0.661600        -2.61439    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89629592     iterations=     9 aa     0.267649E-02     1.05273        -1.42336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10743100     iterations=     9 aa     0.126895       -0.598828        -3.02689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09560939     iterations=    20 aa     0.116262E-02    0.504929       -0.917221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13297576     iterations=     8 aa      1.51644        0.596505        0.719680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03375339     iterations=     8 aa     -1.44733        -1.04299        -1.92570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30512649     iterations=     6 aa      1.06901        -2.35047         1.18697    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89629592     iterations=     9 aa    -0.485354        0.835020       -0.456752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15178140     iterations=    11 aa     0.956910         1.86010        -1.53214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07894211     iterations=     8 aa      1.01196        -1.69225       -0.763966    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89629592     iterations=    10 aa      1.96585        -1.00663        0.363805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09560939     iterations=    12 aa      2.80134       -0.306562        0.587531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40224837     iterations=    10 aa      2.30007         1.79878       -0.248759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30512649     iterations=    14 aa     -1.74562        -1.39493       -0.108509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26215206     iterations=    10 aa    -0.274169         1.55990        0.294246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26097159     iterations=    11 aa     -1.99986         1.25136        -1.39365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29502264     iterations=    16 aa     0.996291       -0.117084         1.88481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98391267     iterations=    15 aa     -1.60217       -0.101137       -0.357147    
guidesymopt> BEST orientation guidesym value     -20.89629592     for aa    -0.4853538730        0.8350201611       -0.4567515362     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9650192     RMS=    0.7768532242E-02
guidesymcheck> mean and sd:         0.4456871891        0.3844464176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0011372029        2.0011372029       -3.6314552902
guidesymcheck> mean and sd:         0.4184328058        0.3276967139 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40790 E=    -118.364543193015     steps=   70 RMS= 0.76069E-02 Markov E=    -120.965019211336     t=     2479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40791 E=    -120.109148637406     steps=   70 RMS= 0.68019E-02 Markov E=    -120.965019211336     t=     2479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40792 E=    -120.826992415831     steps=   62 RMS= 0.65702E-02 Markov E=    -120.965019211336     t=     2479.0
guidesymopt> initial guidesym value for identity orientation=    -19.97582960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40881096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96525577     iterations=    14 aa     0.820092         1.06706        -2.55599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40881096     iterations=    10 aa      2.37295        0.229371       -0.668007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96525577     iterations=    12 aa     0.491415         1.10530        -2.15569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15712171     iterations=    10 aa     -1.22352       -0.286274         1.08835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32026938     iterations=     7 aa      1.26468        0.627611         2.46903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08318331     iterations=     9 aa    -0.548570        -1.35418        0.780009E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96525577     iterations=    17 aa    -0.937911        0.327891        0.849213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34851876     iterations=     7 aa     0.732699       -0.171799E-01     1.49626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26020601     iterations=    17 aa     -1.06458         1.38085       -0.133249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15712171     iterations=    15 aa      1.97730       -0.128878        0.429036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29470210     iterations=     9 aa     0.752068        0.893744       -0.695197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34851876     iterations=    11 aa     -2.03048        -2.22118         1.03401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33760166     iterations=    10 aa      1.07207        0.506677       -0.396734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27507966     iterations=     9 aa     0.541726        -1.47866        0.550236    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96525577     iterations=    15 aa     0.990240        -1.96668       -0.346088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24608054     iterations=    12 aa     0.256628        0.702578        -2.12481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24638973     iterations=     9 aa     0.417938       -0.129441        -1.13192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24638973     iterations=     7 aa     0.421883       -0.537916E-01   -0.790345    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96525577     iterations=     9 aa      1.72040        -1.34660        0.151982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35823229     iterations=     9 aa    -0.779396         1.55572        -2.66912    
guidesymopt> BEST orientation guidesym value     -20.96525577     for aa      1.720399147        -1.346596228        0.1519815149     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8269924     RMS=    0.6570177619E-02
guidesymcheck> mean and sd:         0.4025656355        0.3244082256 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.3902245145        1.3902245145       -3.6783158613
      51        1.5541984899        1.5541984899       -3.6691246340
guidesymcheck> suggest replacing atom       51 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40793 E=     -120.3170435830 steps=   49 RMS= 0.72425E-02                               t=     2479.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40794 E=     -120.8273586920 steps=   34 RMS= 0.51515E-02                               t=     2479.1
guidesymcheck> mean and sd:         0.4253053835        0.3670913208 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6561683643        2.5046102084       -3.6164610181
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40795 E=    -120.832922225053     steps=   85 RMS= 0.78346E-02 Markov E=    -120.826992415831     t=     2479.2
guidesymopt> initial guidesym value for identity orientation=    -19.95027248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24488962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13426413     iterations=    12 aa     0.979110        -1.68525       -0.710990    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24984116     iterations=    12 aa    -0.881692        -1.57526         1.54601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14520400     iterations=    19 aa      1.17213         2.12339        -1.03271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06199225     iterations=    15 aa    -0.686058        -2.76269       -0.570920    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09480605     iterations=    11 aa     0.595462         1.08837        -2.26008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19863156     iterations=    11 aa    -0.108577         1.00460         1.57514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30299167     iterations=    12 aa      1.09027         1.17888         2.42055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07664693     iterations=    13 aa    -0.362205         1.85950         2.20285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13426413     iterations=    12 aa      1.86951         1.05147         1.33732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24488962     iterations=    22 aa      2.12336        0.517109       -0.803629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21196716     iterations=     7 aa     -2.68779       -0.208513E-01   -0.329365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13426413     iterations=    15 aa     0.356897E-01    -2.14703        -1.34240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21523437     iterations=    17 aa     -1.09274         1.12939         2.81105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95890636     iterations=    12 aa     0.922574        0.885285         1.39613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38705148     iterations=    20 aa    -0.778129       -0.611266        0.157648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38705148     iterations=    16 aa    -0.446481       -0.934247        0.996406    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09480605     iterations=    19 aa    -0.764910        0.588415        0.301847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30299167     iterations=    19 aa    -0.108007E-01     2.20318        -1.18641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25390686     iterations=    12 aa     -1.92844         1.57279       -0.191533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20307601     iterations=    11 aa      1.31502         1.09914       -0.629742    
guidesymopt> BEST orientation guidesym value     -21.09480605     for aa    -0.7649098325        0.5884148415        0.3018469970     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8329222     RMS=    0.7834605107E-02
guidesymcheck> mean and sd:         0.3710802403        0.3321998693 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.4601417254        1.4601417254       -3.6880973089
      27        1.4990015075        1.4990015075       -3.6109699533
guidesymcheck> suggest replacing atom       27 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40796 E=     -120.8328030655 steps=   37 RMS= 0.76541E-02                               t=     2479.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40797 E=     -119.8783301306 steps=   60 RMS= 0.56481E-02                               t=     2479.3
guidesymcheck> mean and sd:         0.3562713251        0.3028048674 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.2918286794        1.5057660430       -3.3943055165
      47        1.3285065840        2.1654377917       -3.0923424830
guidesymcheck> suggest replacing atom       47 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40798 E=     -119.8898917684 steps=   66 RMS= 0.70551E-02                               t=     2479.3
guidesymcheck> suggest replacing atom       46 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40799 E=     -120.5826859700 steps=   68 RMS= 0.61920E-02                               t=     2479.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40800 E=    -119.451436195180     steps=  168 RMS= 0.69862E-02 Markov E=    -120.832922225053     t=     2479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40801 E=    -120.527877631116     steps=   80 RMS= 0.60281E-02 Markov E=    -120.832922225053     t=     2479.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40802 E=    -120.623426088379     steps=  107 RMS= 0.66377E-02 Markov E=    -120.832922225053     t=     2479.6
guidesymopt> initial guidesym value for identity orientation=    -20.10808196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34972924    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59994818     iterations=    14 aa     0.819115E-01     2.66511        0.697118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27682482     iterations=     8 aa    -0.887430        -2.91590       -0.507251E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41719237     iterations=    12 aa     0.279074E-01   -0.294072        0.661711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30499506     iterations=    14 aa    -0.991203        0.681306         2.13628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45267559     iterations=    18 aa     0.978408       -0.467731        0.366490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53026425     iterations=    10 aa     -1.25745        -1.05415         1.98929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30737011     iterations=    13 aa      1.75229         1.12990        -1.70291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34972924     iterations=    16 aa    -0.312264       -0.850327        -1.30028    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30127946     iterations=    15 aa     -1.08908       -0.117701         1.68869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12579649     iterations=    10 aa      1.36798        -1.85287        0.623016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59994818     iterations=    10 aa     0.543370       -0.800589         2.92837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32219713     iterations=    17 aa     0.624332       -0.500403        0.486806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46994964     iterations=    10 aa     0.344905         2.06687         1.32866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32479094     iterations=    12 aa     0.473586         1.33419         1.98929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48781172     iterations=     9 aa      1.28890        -1.04043       -0.889853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14917530     iterations=    18 aa     0.309057        -1.88487       -0.317435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67307386     iterations=     6 aa     -1.15515         1.25759         1.08435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34972924     iterations=    11 aa    -0.246471       -0.857274        -1.16640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27682482     iterations=     8 aa    -0.819506E-01    0.735663E-01     1.58261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34972924     iterations=     7 aa     -1.91037         1.41876        0.589885    
guidesymopt> BEST orientation guidesym value     -21.30127946     for aa     -1.089075545       -0.1177009315         1.688694414     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6234261     RMS=    0.6637697927E-02
guidesymcheck> mean and sd:         0.3934904254        0.3975306777 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      59        1.6153014731        1.6153014731       -3.5921526735
      39        1.7020012930        1.7020012930       -3.7705372007
      27        1.9289212113        1.9289212113       -3.5927160846
guidesymcheck> suggest replacing atom       27 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40803 E=     -118.9187048645 steps=   62 RMS= 0.76953E-02                               t=     2479.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40804 E=     -121.1996513342 steps=   83 RMS= 0.73744E-02                               t=     2479.7
guidesymcheck> mean and sd:         0.3652969801        0.3779307340 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.4888866158        2.5304934791       -3.6315300165
guidesymcheck> new minimum improves the energy from     -120.6234261     to     -121.1996513    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40805 E=    -120.194593733925     steps=   79 RMS= 0.72761E-02 Markov E=    -121.199651334152     t=     2479.7
guidesymopt> initial guidesym value for identity orientation=    -20.36424563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50884457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38166248     iterations=    15 aa     0.486976         3.09413        -1.35088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31717421     iterations=    11 aa    -0.520299E-01    -1.30401       -0.855461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35346475     iterations=    13 aa      2.39463        -1.07437         1.36077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38166248     iterations=    13 aa     -2.22356       -0.534990        0.649921E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50033919     iterations=     9 aa    -0.268082E-01    -1.21264        -1.40438    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.48603949     iterations=     8 aa      2.38982        0.637737         1.14071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57182018     iterations=    11 aa    -0.304971        -2.36209        -1.59261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43520717     iterations=     8 aa     -1.26607        -1.30799         2.20288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59859633     iterations=    15 aa     0.834414        -1.55066        -1.42536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59859633     iterations=     8 aa      1.21586         1.29459         1.47132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73203321     iterations=    12 aa     0.709233E-01    0.855364         1.29864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43520717     iterations=    11 aa      1.75171       -0.431136        0.494997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59707205     iterations=    16 aa     -1.09686        -1.24488        -1.23707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63241429     iterations=    12 aa      1.56542         1.38296       -0.237053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50884457     iterations=    10 aa    -0.115015         3.22320        0.687554E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59707205     iterations=    24 aa     0.423808E-01    -1.52065       -0.613696E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57621804     iterations=    14 aa     -1.34073       -0.550741E-01   -0.491449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46196768     iterations=     9 aa      2.20315         1.30391       -0.876726E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45455993     iterations=     9 aa     -2.65051       -0.812790        0.103422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60049985     iterations=    16 aa    -0.933128         1.37123        0.921862    
guidesymopt> BEST orientation guidesym value     -21.48603949     for aa      2.389816125        0.6377367464         1.140714165     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1996513     RMS=    0.7276052293E-02
guidesymcheck> mean and sd:         0.3575251442        0.3290092255 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3614608867        1.3614608867       -3.1153773028
guidesymcheck> mean and sd:         0.3601729014        0.3402852463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6060106851        1.6714373226       -3.6599376552
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40806 E=    -120.401382348503     steps=   66 RMS= 0.79444E-02 Markov E=    -121.199651334152     t=     2479.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40807 E=    -119.627188693844     steps=  110 RMS= 0.79526E-02 Markov E=    -121.199651334152     t=     2479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40808 E=    -121.228249123481     steps=   68 RMS= 0.60093E-02 Markov E=    -121.199651334152     t=     2479.9
guidesymopt> initial guidesym value for identity orientation=    -20.34977502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44634076    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62006383     iterations=     9 aa     -2.31856         1.55836         1.60794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46420666     iterations=    11 aa    -0.491904E-01    -1.06488       -0.964682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39076750     iterations=    19 aa      2.22809         1.51410        -1.17127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42356636     iterations=    22 aa     -2.50866        -1.17966        0.175712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50566663     iterations=     9 aa     0.529678E-01    0.764506E-01    -1.33578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41593546     iterations=    12 aa      2.06525         1.03325        0.900375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62006383     iterations=     9 aa     -1.24417        0.261035        -1.96584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56198170     iterations=    10 aa      1.40519         1.19089        -1.40613    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44634076     iterations=    11 aa     0.219698         1.06926        -1.69691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51589007     iterations=     9 aa     -1.97118        0.960650        -1.12214    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.44634076     iterations=    15 aa      1.39623        -1.68822       -0.388751E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44559012     iterations=    10 aa     -1.08340         1.01414         1.76936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50036273     iterations=    14 aa     0.140326       -0.277494         1.35014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81955280     iterations=    13 aa      2.00962        0.829275       -0.253228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42356636     iterations=    12 aa    -0.636506        -2.90028        0.548598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62006383     iterations=     7 aa     -1.24417        0.872738        -2.62654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81955280     iterations=    18 aa     -1.06664        0.357392        -1.70003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16913184     iterations=    10 aa     0.119344       -0.704703        0.155471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45276319     iterations=    10 aa    -0.592382       -0.113472       -0.899501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72433340     iterations=     9 aa    -0.393646        0.916037         2.20685    
guidesymopt> BEST orientation guidesym value     -21.44634076     for aa     0.1440475427         1.060510388        -1.575718092     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2282491     RMS=    0.6009320348E-02
guidesymcheck> mean and sd:         0.3690683172        0.3449126970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5984123814        1.5984123814       -3.6281302660
guidesymcheck> mean and sd:         0.3624687553        0.3283514607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3657092851        1.4447601138       -3.0948549673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40809 E=    -120.121916999624     steps=   85 RMS= 0.61178E-02 Markov E=    -121.228249123481     t=     2480.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40810 E=    -120.255347078955     steps=  179 RMS= 0.65805E-02 Markov E=    -121.228249123481     t=     2480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40811 E=    -121.228146725353     steps=   75 RMS= 0.58067E-02 Markov E=    -121.228249123481     t=     2480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40812 E=    -119.390159558218     steps=  115 RMS= 0.79199E-02 Markov E=    -121.228146725353     t=     2480.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40813 E=    -121.198894696402     steps=   64 RMS= 0.68266E-02 Markov E=    -121.228146725353     t=     2480.2
guidesymopt> initial guidesym value for identity orientation=    -20.35492544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51391130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41652740     iterations=    16 aa    -0.734478        0.694123       -0.736209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29365356     iterations=    10 aa    -0.932802         1.63627        0.762066E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25685619     iterations=    11 aa     0.924063        -2.35540       -0.958129E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42109172     iterations=    13 aa     -1.38681         2.61688       -0.531222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31627063     iterations=     6 aa      1.70226        0.625060        -1.21761    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41723899     iterations=     6 aa     -1.80004        0.489371        0.860096    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53440509     iterations=    16 aa     0.272912       -0.214244         2.23186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48042909     iterations=     9 aa      2.57603       -0.934692       -0.695542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35518275     iterations=     9 aa     -1.12297        -1.78079        -1.02916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31627063     iterations=     9 aa     -1.57105         1.32816         1.80060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25685619     iterations=    12 aa     0.293194        0.617207        -1.58084    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74142616     iterations=    18 aa    -0.447601        -2.37021        0.567672    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74142616     iterations=    15 aa     0.929348       -0.203744        -1.89932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41312450     iterations=    12 aa      1.12151        0.330754        0.434594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41652740     iterations=    14 aa     0.319549         1.35411        -2.57174    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74142616     iterations=     7 aa     0.939739       -0.394628        -2.23054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49591539     iterations=     9 aa     -1.30795        -1.55137        0.523263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39254079     iterations=    15 aa    -0.216037         1.28014        -1.09237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61858527     iterations=    11 aa      2.29973       -0.945239E-01    -1.02944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36825355     iterations=    17 aa      2.54999       -0.444239        0.996388    
guidesymopt> BEST orientation guidesym value     -20.74142616     for aa     0.9293482940       -0.2037436017        -1.899319460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1988947     RMS=    0.6826627695E-02
guidesymcheck> mean and sd:         0.4884009662        0.3215195448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5122206197        1.5122206197       -3.6846152034
guidesymcheck> mean and sd:         0.4982176187        0.3430512402 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40814 E=    -120.323232297288     steps=  147 RMS= 0.71449E-02 Markov E=    -121.198894696402     t=     2480.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40815 E=    -120.086502601940     steps=   64 RMS= 0.64717E-02 Markov E=    -121.198894696402     t=     2480.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40816 E=    -120.097400654909     steps=  109 RMS= 0.63457E-02 Markov E=    -121.198894696402     t=     2480.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40817 E=    -120.222634377910     steps=   87 RMS= 0.66669E-02 Markov E=    -121.198894696402     t=     2480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40818 E=    -121.228622112250     steps=   79 RMS= 0.60705E-02 Markov E=    -121.198894696402     t=     2480.5
guidesymopt> initial guidesym value for identity orientation=    -20.32936660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44504305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58618989     iterations=     9 aa     0.628920         1.95652         2.04024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84448421     iterations=    19 aa      2.27016       -0.482624       -0.892477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29114527     iterations=    10 aa     0.687467        0.528429         1.97735    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44504305     iterations=    12 aa     -1.00154        0.185451         1.21135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38618120     iterations=     8 aa     -1.17351        -1.40320        -2.19811    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44504305     iterations=    14 aa    -0.862342        0.446316        0.672279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45645939     iterations=     8 aa      1.33931        0.479213         2.52444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51862217     iterations=    16 aa      1.07105        -1.08091        -2.64370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32089448     iterations=    11 aa      1.36644        -1.91097        0.919847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50378045     iterations=    13 aa      1.15211        -1.95622       -0.752514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51862217     iterations=    11 aa     -1.16506         2.82081        -1.65583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52965732     iterations=     9 aa    -0.350766       -0.907322E-01    -2.23111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52965732     iterations=     9 aa     -2.79057         1.22377        0.435654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38618120     iterations=    20 aa      1.25790       -0.628911        0.693555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37515990     iterations=     8 aa      1.47294        -1.40328        0.750087    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44504305     iterations=    17 aa     0.222386         1.07043        -1.70660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54081283     iterations=     7 aa     0.523861         1.98326         1.31812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46887206     iterations=    20 aa    -0.348509       -0.484273        0.569319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84448421     iterations=    13 aa      1.24423         1.81195        0.416197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74947072     iterations=    15 aa     -2.45160       -0.233135       -0.654505    
guidesymopt> BEST orientation guidesym value     -21.44504305     for aa    -0.8623420256        0.4463156063        0.6722790910     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2286221     RMS=    0.6070453559E-02
guidesymcheck> mean and sd:         0.3712547802        0.3396992765 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5193159523        1.5193159523       -3.6312113228
guidesymcheck> mean and sd:         0.3638974964        0.3251590082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3954971077        1.4632081591       -3.0912933928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40819 E=    -119.012405376787     steps=  108 RMS= 0.75446E-02 Markov E=    -121.228622112250     t=     2480.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40820 E=    -120.816843959200     steps=   89 RMS= 0.78893E-02 Markov E=    -121.228622112250     t=     2480.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40821 E=    -120.296972091969     steps=  130 RMS= 0.57837E-02 Markov E=    -121.228622112250     t=     2480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40822 E=    -119.783572724593     steps=   71 RMS= 0.67097E-02 Markov E=    -121.228622112250     t=     2480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40823 E=    -120.395441736956     steps=   76 RMS= 0.63159E-02 Markov E=    -121.228622112250     t=     2480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40824 E=    -119.927458338129     steps=  101 RMS= 0.58525E-02 Markov E=    -121.228622112250     t=     2480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40825 E=    -120.290818841170     steps=   70 RMS= 0.77149E-02 Markov E=    -121.228622112250     t=     2480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40826 E=    -121.199828467577     steps=   78 RMS= 0.62472E-02 Markov E=    -121.228622112250     t=     2481.0
guidesymopt> initial guidesym value for identity orientation=    -20.35877907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51393498    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83031603     iterations=    14 aa     -1.04976        0.556605E-01    -1.20843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52371218     iterations=    13 aa     0.410429E-02   -0.281122        0.467167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73615860     iterations=    10 aa    -0.842098        -2.22103        0.401912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34413921     iterations=     7 aa     -1.53405       -0.207465        -2.34660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43619272     iterations=     8 aa    -0.272618        -1.06538        -1.33840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43036193     iterations=     9 aa     0.258860        0.329205         1.55503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30111855     iterations=     9 aa     -1.33528        -1.02758        -2.27077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31520579     iterations=     6 aa      1.06113         1.29780       -0.438267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55875591     iterations=    15 aa      1.43526        -1.61246        -1.55888    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83031603     iterations=    13 aa    -0.982608        0.867824        -2.38415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36434125     iterations=    17 aa    -0.545593         2.77022        -1.31372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40581587     iterations=     8 aa     -1.69599         1.21723       -0.843855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30111855     iterations=    12 aa     0.981225       -0.836431        0.695591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31832160     iterations=    14 aa      2.52922         1.13667       -0.627787E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59441900     iterations=    17 aa     0.485381         1.58418       -0.569351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51393498     iterations=    11 aa    -0.934583E-01    0.462131E-01     2.05088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47444938     iterations=     6 aa    -0.317807       -0.505266        0.697770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57144681     iterations=    24 aa     -1.39059        -2.36488        -1.86547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36297777     iterations=    15 aa     -1.63365       -0.163382         2.39949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30753049     iterations=     8 aa     -2.07210        -1.65846        0.865769    
guidesymopt> BEST orientation guidesym value     -20.83031603     for aa    -0.9826076384        0.8678242000        -2.384145476     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1998285     RMS=    0.6247232897E-02
guidesymcheck> mean and sd:         0.5119085950        0.4497144090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.9758241127        2.9758241127       -3.5903603695
guidesymcheck> mean and sd:         0.4838937493        0.3409914828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6270147421        4.6028388548       -3.5903603695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40827 E=    -119.376130461099     steps=   84 RMS= 0.71345E-02 Markov E=    -121.199828467577     t=     2481.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40828 E=    -120.934859977630     steps=   87 RMS= 0.57129E-02 Markov E=    -121.199828467577     t=     2481.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40829 E=    -121.188453321155     steps=   97 RMS= 0.60136E-02 Markov E=    -121.199828467577     t=     2481.2
guidesymopt> initial guidesym value for identity orientation=    -20.10853602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99403222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37017569     iterations=    11 aa    -0.841028        -1.78848         1.88228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05165348     iterations=    15 aa     0.390799        0.415303         2.96831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34432654     iterations=     7 aa    -0.612945        0.341074E-03    -1.32058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37017569     iterations=    12 aa      1.56050       -0.139053        0.885370E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39578495     iterations=     7 aa      1.57900        0.169920        -2.04367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18342411     iterations=    10 aa     0.963565E-03    -1.31220       -0.754763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35126471     iterations=     7 aa      1.43920       -0.880355         1.42699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43807150     iterations=    10 aa     0.805502        0.768252E-01    -1.33894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25449584     iterations=     7 aa     0.996882       -0.731939        -1.04189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38204564     iterations=    11 aa     0.739675        0.907124        0.778610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44668476     iterations=    12 aa    -0.223334         2.37353       -0.702307    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99403222     iterations=    16 aa      1.52735        -1.56469        0.378032E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43923456     iterations=     7 aa    -0.697605        0.475190       -0.135719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71693271     iterations=     6 aa    -0.331310         2.38291         1.12454    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99403222     iterations=     9 aa      2.37248        0.786936         1.18157    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99403222     iterations=    10 aa      1.79142        -1.27116        0.241185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18342411     iterations=    10 aa      1.63019        0.294691         2.16011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71693271     iterations=    14 aa    -0.658391         2.38902         1.23683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44668476     iterations=     7 aa     0.976462         2.40008        -1.10182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32664612     iterations=     8 aa     0.940792E-01    0.677514E-01    -1.57192    
guidesymopt> BEST orientation guidesym value     -20.99403222     for aa      1.791416715        -1.271163803        0.2411850179     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1884533     RMS=    0.6013587378E-02
guidesymcheck> mean and sd:         0.4303262704        0.3189379118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4441411537        0.3338553461 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40830 E=    -120.037373096422     steps=   71 RMS= 0.71761E-02 Markov E=    -121.188453321155     t=     2481.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40831 E=    -119.963028424657     steps=   72 RMS= 0.60773E-02 Markov E=    -121.188453321155     t=     2481.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40832 E=    -121.362836740117     steps=   69 RMS= 0.78998E-02 Markov E=    -121.188453321155     t=     2481.3
guidesymopt> initial guidesym value for identity orientation=    -20.17827832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57478783    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34376610     iterations=     9 aa     0.530138       -0.591106       -0.910082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43785851     iterations=     8 aa    -0.762606         1.61099        -1.47723    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02326280     iterations=    10 aa     0.874217E-01     1.06398        -1.49294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12451109     iterations=    15 aa    -0.411296        0.911126E-01     1.32583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31602383     iterations=     9 aa     -1.65505        0.418199       -0.802594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57478783     iterations=    12 aa     0.221566E-01     2.30299        0.833488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43785851     iterations=    16 aa     -1.02496         1.35058        -1.17665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32166199     iterations=     8 aa     -1.06151         1.20589        -1.90382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27414318     iterations=     8 aa     0.796143         1.89483        -1.13328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31602383     iterations=     7 aa     -1.51879       -0.636656        0.174138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29341312     iterations=    14 aa     0.824553        0.131964         1.79970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22765710     iterations=    10 aa     0.729397         2.02311        0.973290    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02326280     iterations=    14 aa      2.38373        0.587054         1.12670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18305846     iterations=    14 aa    -0.741652        0.491176         1.24344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22765710     iterations=    10 aa    -0.964890       -0.608242        0.220380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57478783     iterations=    10 aa      2.13065        0.656154       -0.569931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27414318     iterations=     8 aa    -0.869126        -1.22616        -1.80895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18305846     iterations=     7 aa      1.22551        0.379024        -2.91489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22006282     iterations=    12 aa     0.783509        -1.78715        0.296039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32166199     iterations=     6 aa     -1.34033        0.130998       -0.685194    
guidesymopt> BEST orientation guidesym value     -21.02326280     for aa      2.383734670        0.5870536839         1.126700236     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3628367     RMS=    0.7899758254E-02
guidesymcheck> mean and sd:         0.3931978123        0.3079124895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4012892662        1.4012892662       -3.6786512358
guidesymcheck> mean and sd:         0.4003054216        0.3329448797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7254914464        2.6414912030       -3.6849422849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40833 E=    -121.393916512774     steps=   92 RMS= 0.59528E-02 Markov E=    -121.362836740117     t=     2481.4
guidesymopt> initial guidesym value for identity orientation=    -20.19819088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61868491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61868491     iterations=    11 aa    -0.899936       -0.404007       -0.815396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57122615     iterations=     8 aa     -1.63274         1.23863        0.244995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28828406     iterations=    12 aa    -0.618999E-02    0.739676E-01   -0.816607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57122615     iterations=    12 aa    -0.793695        -1.20778        -2.27318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29641756     iterations=    15 aa      1.47708         2.05047        -1.92382    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06982442     iterations=    12 aa      1.67920        -1.40523        0.147412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46879802     iterations=     7 aa      1.87250       -0.598623         1.84168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17863875     iterations=    12 aa    -0.252296         1.18894        0.117549    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06982442     iterations=     8 aa     0.361396         1.08864        -1.93644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34857502     iterations=    14 aa      1.13958       -0.695148        -1.77929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33752468     iterations=     6 aa     -1.49686        0.766669         2.17274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45879218     iterations=     9 aa     -1.07831        -1.50258         1.69393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27824199     iterations=     7 aa     0.573272        -2.56698        0.413458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34857502     iterations=    10 aa     0.623066        -1.69538        -2.80966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18781790     iterations=     7 aa      1.61766        0.676941        -1.07524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61868491     iterations=     8 aa     -1.14353        0.456571        -2.24992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14575246     iterations=    15 aa     0.113997        0.914534         2.58469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23052793     iterations=    11 aa     0.591349        -1.00681         1.16497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47394188     iterations=    12 aa     0.234454        -2.29778         1.08722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61868491     iterations=    21 aa    -0.318426       -0.924487        0.689536    
guidesymopt> BEST orientation guidesym value     -21.06982442     for aa      1.679202170        -1.405233836        0.1474116918     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3939165     RMS=    0.5952811917E-02
guidesymcheck> mean and sd:         0.3620551065        0.2614453728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.2814491176        1.2814491176       -3.6489677198
guidesymcheck> mean and sd:         0.3783473333        0.3087501701 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7789576454        2.5013972631       -3.6595928899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40834 E=    -120.120167770427     steps=  108 RMS= 0.68327E-02 Markov E=    -121.393916512774     t=     2481.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40835 E=    -120.345796274330     steps=  121 RMS= 0.64388E-02 Markov E=    -121.393916512774     t=     2481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40836 E=    -120.282630172403     steps=  159 RMS= 0.50437E-02 Markov E=    -121.393916512774     t=     2481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40837 E=    -120.593469935777     steps=  114 RMS= 0.69321E-02 Markov E=    -121.393916512774     t=     2481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40838 E=    -120.383903293142     steps=  104 RMS= 0.68885E-02 Markov E=    -121.393916512774     t=     2481.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40839 E=    -121.394692663096     steps=   59 RMS= 0.67021E-02 Markov E=    -121.393916512774     t=     2481.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40840 E=    -120.222741268467     steps=  114 RMS= 0.71382E-02 Markov E=    -121.394692663096     t=     2481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40841 E=    -121.395262151223     steps=   61 RMS= 0.47256E-02 Markov E=    -121.394692663096     t=     2481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40842 E=    -121.103555857580     steps=  128 RMS= 0.74713E-02 Markov E=    -121.395262151223     t=     2482.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40843 E=    -121.396240270336     steps=   77 RMS= 0.73852E-02 Markov E=    -121.395262151223     t=     2482.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40844 E=    -119.996018196600     steps=  118 RMS= 0.76287E-02 Markov E=    -121.396240270336     t=     2482.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40845 E=    -120.652709428270     steps=   94 RMS= 0.54632E-02 Markov E=    -121.396240270336     t=     2482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40846 E=    -120.071965019178     steps=   79 RMS= 0.57642E-02 Markov E=    -121.396240270336     t=     2482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40847 E=    -119.998066607151     steps=   93 RMS= 0.59300E-02 Markov E=    -121.396240270336     t=     2482.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40848 E=    -120.741618747999     steps=  106 RMS= 0.78176E-02 Markov E=    -121.396240270336     t=     2482.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40849 E=    -120.676981010298     steps=  159 RMS= 0.78634E-02 Markov E=    -121.396240270336     t=     2482.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40850 E=    -120.725880552424     steps=   88 RMS= 0.70100E-02 Markov E=    -121.396240270336     t=     2482.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40851 E=    -121.001678591665     steps=   78 RMS= 0.57080E-02 Markov E=    -121.396240270336     t=     2482.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40852 E=    -119.893060017581     steps=  104 RMS= 0.79090E-02 Markov E=    -121.396240270336     t=     2482.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40853 E=    -120.756413219539     steps=  169 RMS= 0.41058E-02 Markov E=    -121.396240270336     t=     2482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40854 E=    -120.211636623854     steps=  119 RMS= 0.75928E-02 Markov E=    -121.396240270336     t=     2482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40855 E=    -120.296703687939     steps=   95 RMS= 0.78589E-02 Markov E=    -121.396240270336     t=     2482.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40856 E=    -120.656119007497     steps=  144 RMS= 0.75005E-02 Markov E=    -121.396240270336     t=     2482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40857 E=    -120.771659228683     steps=   83 RMS= 0.78521E-02 Markov E=    -121.396240270336     t=     2482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40858 E=    -120.409188167221     steps=   96 RMS= 0.79665E-02 Markov E=    -121.396240270336     t=     2483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40859 E=    -119.778533551829     steps=   91 RMS= 0.76492E-02 Markov E=    -121.396240270336     t=     2483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40860 E=    -121.466667043431     steps=  105 RMS= 0.77408E-02 Markov E=    -121.396240270336     t=     2483.1
guidesymopt> initial guidesym value for identity orientation=    -19.90533596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38978766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36076488     iterations=    26 aa     -1.69324       -0.781478        -1.76615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38978766     iterations=    12 aa      2.19657        0.465799       -0.832355    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39492275     iterations=     7 aa      2.45903       -0.256280        0.407596E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13113857     iterations=    21 aa    -0.686328         1.57019        0.287987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15931162     iterations=     9 aa     -1.68316        -1.55034        -1.55365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90297148     iterations=    12 aa     -1.96637        0.739246        -2.11430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13861630     iterations=    11 aa     -2.76762        0.633230       -0.171343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15931162     iterations=     9 aa      1.29754        -1.41781        0.437339    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.43559966     iterations=    17 aa     0.915802        0.193201        -1.10638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03575272     iterations=    21 aa      2.63015         1.56142        0.985023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39492275     iterations=     9 aa    -0.643439       -0.269744        0.971779    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15931162     iterations=     8 aa      1.25850         1.01862        -2.18161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87321101     iterations=     8 aa    -0.764103        -2.09987         1.37307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21387724     iterations=    18 aa     0.171216       -0.321983        -1.25388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09889801     iterations=     8 aa     -2.24855       -0.173024         1.64148    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91154408     iterations=    17 aa     0.208371         1.07523        -1.77849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42750105     iterations=    11 aa    -0.382626        -1.31239        -2.07234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08775866     iterations=    10 aa    -0.415508       -0.386743       -0.891444E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91154408     iterations=    11 aa     -1.08401       -0.605484         2.35198    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91154408     iterations=    18 aa     -1.06062       -0.944731E-01     1.61240    
guidesymopt> BEST orientation guidesym value     -20.91154408     for aa     -1.060618599       -0.9447309637E-01     1.612404211     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4666670     RMS=    0.7740821057E-02
guidesymcheck> mean and sd:         0.4058744779        0.3179284247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6043256291        1.6043256291       -3.7211361318
guidesymcheck> mean and sd:         0.4033175193        0.3123833727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.3959093313        1.5885879793       -3.5252761938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40861 E=    -121.467651410504     steps=   78 RMS= 0.65548E-02 Markov E=    -121.466667043431     t=     2483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40862 E=    -120.816634222613     steps=  155 RMS= 0.65106E-02 Markov E=    -121.467651410504     t=     2483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40863 E=    -118.689334427557     steps=  101 RMS= 0.74556E-02 Markov E=    -121.467651410504     t=     2483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40864 E=    -120.709960474337     steps=   62 RMS= 0.71018E-02 Markov E=    -121.467651410504     t=     2483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40865 E=    -121.467552861074     steps=   65 RMS= 0.64425E-02 Markov E=    -121.467651410504     t=     2483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40866 E=    -121.467916773716     steps=   58 RMS= 0.65657E-02 Markov E=    -121.467552861074     t=     2483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40867 E=    -120.312355579140     steps=   58 RMS= 0.57918E-02 Markov E=    -121.467916773716     t=     2483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40868 E=    -121.467552414915     steps=   66 RMS= 0.74350E-02 Markov E=    -121.467916773716     t=     2483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40869 E=    -121.648076155173     steps=  164 RMS= 0.53393E-02 Markov E=    -121.467552414915     t=     2483.6
guidesymopt> initial guidesym value for identity orientation=    -19.83977959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84949045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90595381     iterations=    18 aa    -0.254642        0.442611E-01    -2.68066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28175819     iterations=    18 aa     -1.12220        -1.18242         1.03108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28175819     iterations=     9 aa      1.28100        -1.28220        -1.41347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28175819     iterations=    17 aa      1.23884         1.14015        0.902890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05226193     iterations=     8 aa      1.86885         2.50075        0.855738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07486213     iterations=     8 aa     0.623208       -0.631079        0.731733    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84949045     iterations=    12 aa    -0.464889        0.820136       -0.475151    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84949045     iterations=    10 aa     0.903971        -2.04631       -0.392994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29914639     iterations=    14 aa     0.205132         1.09701         1.16830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31893672     iterations=    15 aa      1.18457        0.802453         2.44850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38701083     iterations=     8 aa      1.71587         1.29176       -0.846758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31893672     iterations=    15 aa     0.917168       -0.524801        0.506033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86975798     iterations=    12 aa      1.99824        0.262086        0.580888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14717132     iterations=     8 aa     0.650145         2.79866        0.957153    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01934445     iterations=     7 aa     0.343556        0.138929       -0.345470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07486213     iterations=     8 aa     0.571704       -0.668683        0.597757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31893672     iterations=    16 aa     0.794524       -0.679426        0.165777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28175819     iterations=     9 aa     -1.52484        0.365723       -0.618032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29914639     iterations=    12 aa     -2.24145        0.781724        -1.20250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90595381     iterations=    11 aa    -0.220291       -0.366209E-01    -2.01057    
guidesymopt> BEST orientation guidesym value     -20.84949045     for aa     0.9039711593        -2.046305626       -0.3929941600     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6480762     RMS=    0.5339326461E-02
guidesymcheck> mean and sd:         0.4126753103        0.3017123262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3972727169        1.3972727169       -3.5097896856
guidesymcheck> mean and sd:         0.4238163942        0.3197036021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5565148097        2.1462632287       -3.8620948931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40870 E=    -120.699830884602     steps=   73 RMS= 0.79324E-02 Markov E=    -121.648076155173     t=     2483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40871 E=    -118.922879283024     steps=   84 RMS= 0.56912E-02 Markov E=    -121.648076155173     t=     2483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40872 E=    -121.601355453314     steps=   83 RMS= 0.59681E-02 Markov E=    -121.648076155173     t=     2483.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40873 E=    -121.132832989091     steps=  118 RMS= 0.51039E-02 Markov E=    -121.648076155173     t=     2483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40874 E=    -120.817267968560     steps=   78 RMS= 0.51420E-02 Markov E=    -121.648076155173     t=     2483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40875 E=    -121.547225971612     steps=   80 RMS= 0.67080E-02 Markov E=    -121.648076155173     t=     2483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40876 E=    -120.845351125415     steps=   53 RMS= 0.77001E-02 Markov E=    -121.648076155173     t=     2484.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40877 E=    -120.810274299685     steps=  114 RMS= 0.64653E-02 Markov E=    -121.648076155173     t=     2484.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40878 E=    -120.525700190588     steps=   92 RMS= 0.73516E-02 Markov E=    -121.648076155173     t=     2484.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40879 E=    -121.526393026442     steps=   75 RMS= 0.72178E-02 Markov E=    -121.648076155173     t=     2484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40880 E=    -119.549433381138     steps=   97 RMS= 0.73146E-02 Markov E=    -121.648076155173     t=     2484.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40881 E=    -121.630577597194     steps=   62 RMS= 0.69517E-02 Markov E=    -121.648076155173     t=     2484.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40882 E=    -120.283993338595     steps=  129 RMS= 0.49557E-02 Markov E=    -121.648076155173     t=     2484.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40883 E=    -121.576011756659     steps=   74 RMS= 0.78508E-02 Markov E=    -121.648076155173     t=     2484.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40884 E=    -119.745325574191     steps=  150 RMS= 0.57210E-02 Markov E=    -121.648076155173     t=     2484.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40885 E=    -120.662798484717     steps=   86 RMS= 0.75414E-02 Markov E=    -121.648076155173     t=     2484.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40886 E=    -121.632138854609     steps=   78 RMS= 0.75110E-02 Markov E=    -121.648076155173     t=     2484.5
guidesymopt> initial guidesym value for identity orientation=    -19.92984441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25391043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26208778     iterations=     7 aa     0.664931        0.686654         2.47853    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40310466     iterations=     7 aa    -0.848829        0.421834E-01    -1.41093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37685779     iterations=     9 aa     0.479385         1.26336        -1.52343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28684716     iterations=     7 aa     0.784611        0.733714        -2.07943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37408690     iterations=    10 aa    -0.764585        -1.55806         1.45181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38919342     iterations=     5 aa     -1.40899       -0.130215        -2.15747    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40310466     iterations=    17 aa     0.748118         2.31443        0.529667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03293915     iterations=     8 aa     -1.23546         1.97031         1.76960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27421735     iterations=    11 aa     -1.23155        0.519226        -2.41597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37408690     iterations=    13 aa     -1.04988        -1.26406         1.09982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75593946     iterations=    10 aa      1.83203        -1.23631       -0.855885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19616476     iterations=     8 aa      1.32609        -1.13048        0.243080E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38919342     iterations=     8 aa      1.25322       -0.719750         2.23920    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43878615     iterations=     9 aa      1.14452       -0.611512        -2.20650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96838241     iterations=    10 aa     -1.06615        0.508472       -0.218598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40310466     iterations=    13 aa      2.17169        -1.72757        -1.11167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27421735     iterations=     9 aa      2.05229        0.854414       -0.638629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24954044     iterations=    13 aa     -1.79182       -0.751283        -1.80929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32084644     iterations=    20 aa     -1.94050        0.873851        0.440030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28859180     iterations=    15 aa      2.70628         1.42280        -1.41091    
guidesymopt> BEST orientation guidesym value     -20.43878615     for aa      1.144515561       -0.6115116592        -2.206496617     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6321389     RMS=    0.7511014943E-02
guidesymcheck> mean and sd:         0.5328579474        0.4447133210 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.1944511717        2.1944511717       -3.5718032712
      15        2.4423333096        2.4423333096       -3.6672707024
guidesymcheck> suggest replacing atom       15 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40887 E=     -119.7025898013 steps=   56 RMS= 0.70575E-02                               t=     2484.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40888 E=     -120.3114162701 steps=   85 RMS= 0.63975E-02                               t=     2484.6
guidesymcheck> mean and sd:         0.5573146427        0.4257598666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.0775205921        2.0799843010       -3.7321669825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40889 E=    -119.679134709602     steps=   83 RMS= 0.71210E-02 Markov E=    -121.632138854609     t=     2484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40890 E=    -120.052009289041     steps=  112 RMS= 0.66930E-02 Markov E=    -121.632138854609     t=     2484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40891 E=    -121.629161805866     steps=   69 RMS= 0.63845E-02 Markov E=    -121.632138854609     t=     2484.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40892 E=    -121.156403242761     steps=   73 RMS= 0.70073E-02 Markov E=    -121.629161805866     t=     2484.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40893 E=    -121.647840838516     steps=   75 RMS= 0.75877E-02 Markov E=    -121.629161805866     t=     2484.9
guidesymopt> initial guidesym value for identity orientation=    -20.07675623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60365100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13100996     iterations=    13 aa      1.60487        0.437416         1.97768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33881962     iterations=    17 aa      1.40549        -1.49847         2.41582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36426705     iterations=    12 aa    -0.891876       -0.491283        -2.69362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56807366     iterations=    10 aa      1.27684         1.71685        0.184715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59828735     iterations=    13 aa      1.71770        -1.53620       -0.230873E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23965764     iterations=     9 aa     -1.06103       -0.746996        0.126948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53540307     iterations=    16 aa     0.584374       -0.172750        0.559780    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60365100     iterations=    10 aa    -0.508996        0.936225         2.03891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18536277     iterations=     7 aa     -1.15955        -1.69161        0.682375    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64893176     iterations=     6 aa    -0.324471        -2.32007        -1.02571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60365100     iterations=    10 aa    -0.829916        -2.12398        0.245734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23147828     iterations=     9 aa     -1.89392        0.820794       -0.352648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41999402     iterations=    12 aa    -0.797266E-01   -0.224709        0.889662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28508364     iterations=     8 aa      2.16909       -0.129767        -2.31391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21752533     iterations=    10 aa      1.02421         1.61798       -0.748038E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21752533     iterations=     8 aa     -1.43387       -0.688697E-01    -1.72997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59828735     iterations=    17 aa    -0.508016        0.673456       -0.408880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38575349     iterations=     7 aa     0.961446        -1.46544       -0.407765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23147828     iterations=     8 aa     0.690789        -1.01180        -1.50334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28508364     iterations=     7 aa     -1.03358        -1.37137       -0.921637    
guidesymopt> BEST orientation guidesym value     -20.64893176     for aa    -0.3244708761        -2.320068025        -1.025708415     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6478408     RMS=    0.7587701578E-02
guidesymcheck> mean and sd:         0.4895321791        0.3932877665 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.7684284048        1.7684284048       -3.6138187152
      15        2.0146467613        2.0146467613       -3.6661093146
guidesymcheck> suggest replacing atom       15 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40894 E=     -120.2668242303 steps=   64 RMS= 0.65679E-02                               t=     2484.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40895 E=     -121.6479627365 steps=   50 RMS= 0.62766E-02                               t=     2485.0
guidesymcheck> mean and sd:         0.4529437285        0.2978010868 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40896 E=    -119.977037948169     steps=   99 RMS= 0.74710E-02 Markov E=    -121.647840838516     t=     2485.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40897 E=    -120.261948615966     steps=   81 RMS= 0.70798E-02 Markov E=    -121.647840838516     t=     2485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40898 E=    -120.133142040609     steps=  180 RMS= 0.69011E-02 Markov E=    -121.647840838516     t=     2485.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40899 E=    -121.617774888207     steps=   64 RMS= 0.73458E-02 Markov E=    -121.647840838516     t=     2485.2
guidesymopt> initial guidesym value for identity orientation=    -20.01223696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53664409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02151237     iterations=     9 aa    -0.294753E-01    -2.02757        -1.94322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42889226     iterations=     8 aa     0.304307         1.78588        0.992364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44764464     iterations=    11 aa     0.632979        -2.34631       -0.203559    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63053778     iterations=    10 aa     0.608069E-02     1.06312         1.41036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44764464     iterations=    13 aa     -1.19540        -2.32338       -0.809149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25737127     iterations=     7 aa     0.673422        -1.49485        0.729449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53664409     iterations=    14 aa     0.342961        -2.37270        0.784492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28724326     iterations=     7 aa     -1.47754         1.58900       -0.820464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22432465     iterations=    10 aa     0.494738        -1.60353         2.16086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53664409     iterations=    11 aa    -0.279451        0.963749         1.68778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21486506     iterations=     8 aa    -0.272257        0.599216         1.42671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02779563     iterations=     7 aa      1.89983        -1.46589       -0.435277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49148434     iterations=    12 aa      1.42711         2.73435         1.29547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60383187     iterations=    12 aa      1.77194         1.40196       -0.123415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16422776     iterations=     8 aa     0.699677         1.74098       -0.879097    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70605717     iterations=    10 aa     0.761065       -0.525352        0.310958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67772298     iterations=     7 aa     -1.15100       -0.349448         1.89924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60383187     iterations=    14 aa    -0.784363       -0.433322       -0.522869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42889226     iterations=     9 aa     -1.59457        0.566030        -1.69485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47994409     iterations=    11 aa     0.638800        0.510678         2.36353    
guidesymopt> BEST orientation guidesym value     -20.70605717     for aa     0.7610646347       -0.5253518187        0.3109582273     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6177749     RMS=    0.7345775361E-02
guidesymcheck> mean and sd:         0.5000622638        0.4276985681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9100396148        1.9100396148       -3.6628158241
guidesymcheck> mean and sd:         0.4636833752        0.3632758083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5860969422        1.6452555543       -3.7699154968
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40900 E=    -118.743664106376     steps=  109 RMS= 0.75066E-02 Markov E=    -121.617774888207     t=     2485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40901 E=    -119.657759237428     steps=   95 RMS= 0.76112E-02 Markov E=    -121.617774888207     t=     2485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40902 E=    -121.632347678824     steps=   62 RMS= 0.73247E-02 Markov E=    -121.617774888207     t=     2485.4
guidesymopt> initial guidesym value for identity orientation=    -20.06515569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67085482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13433268     iterations=    10 aa     0.302281E-01    0.884392E-01     1.09956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50168819     iterations=    21 aa    -0.837128       -0.986560         2.61541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39066867     iterations=     9 aa    -0.189800        0.686296       -0.395401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64761567     iterations=    12 aa     0.365717        -1.07153         2.01184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35712901     iterations=     6 aa     0.650513         1.74109         1.67295    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67085482     iterations=    18 aa     -1.89367        -1.11041       -0.291819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24292038     iterations=     8 aa     0.512296         1.58717        -1.88864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30123351     iterations=    10 aa     0.917877         1.34186       -0.834106    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23177564     iterations=     9 aa      2.77852        -1.27440       -0.294135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50168819     iterations=    18 aa    -0.368810        0.893175        -1.11186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16055616     iterations=    12 aa      1.37343       -0.246836         1.93269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57721205     iterations=    12 aa    -0.537278        0.853208       -0.429347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35712901     iterations=    17 aa      1.20478         1.14460         1.01954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64761567     iterations=    16 aa     0.526200        -1.06864         2.23694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50168819     iterations=     7 aa    -0.316569        0.925965        -1.22600    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30123351     iterations=    13 aa      2.01453       -0.489051         2.02685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35712901     iterations=     8 aa     0.487536        -2.03584        -2.08508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24292038     iterations=    11 aa     -1.38163        0.302430        0.838226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10772501     iterations=     9 aa     0.111105         1.42075        0.410456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35712901     iterations=     9 aa      1.44726       -0.782072       -0.931118    
guidesymopt> BEST orientation guidesym value     -20.67085482     for aa     0.5593411191        0.7869037210        0.3036220226     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6323477     RMS=    0.7324678185E-02
guidesymcheck> mean and sd:         0.4742249906        0.3010973903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4944739002        0.3461887637 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7933446525        2.1763689844       -3.8799201795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40903 E=    -119.225444646216     steps=   83 RMS= 0.75799E-02 Markov E=    -121.632347678824     t=     2485.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40904 E=    -120.817328871536     steps=  161 RMS= 0.71154E-02 Markov E=    -121.632347678824     t=     2485.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40905 E=    -120.970525074688     steps=   99 RMS= 0.57071E-02 Markov E=    -121.632347678824     t=     2485.6
guidesymopt> initial guidesym value for identity orientation=    -20.22476057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72272413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41652435     iterations=    10 aa      2.23124        0.436991         1.48358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28803908     iterations=    17 aa     -1.66933        -1.69249        0.251388    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29190950     iterations=    13 aa    -0.731730         1.42326         1.13491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44538083     iterations=    14 aa      1.21955        0.575490        -2.74697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53694356     iterations=    14 aa     -1.06076       -0.770141         2.78901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58536722     iterations=    13 aa    -0.877867        0.382361        -2.21518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24253408     iterations=    21 aa     -1.73408       -0.625726        -1.17538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13377676     iterations=     8 aa     0.285688       -0.946827        -2.88938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08405064     iterations=     8 aa    -0.320868E-02    0.581002        0.676979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53927070     iterations=    13 aa     0.723237       -0.510642        0.866167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67101501     iterations=    12 aa    -0.799356       -0.455377       -0.273187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39319432     iterations=     9 aa     0.145507        -1.92545        -1.87205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24253408     iterations=     7 aa     -1.80844       -0.498177        -1.28152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41652435     iterations=     7 aa     -1.06976        -1.92650        -1.36256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36123190     iterations=    10 aa      1.34927       -0.416387         1.69445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61285337     iterations=     7 aa    -0.833999         1.17719         2.52837    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72272413     iterations=    15 aa    -0.931414         2.02716       -0.372537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41652435     iterations=    10 aa     -1.50803        -1.07460         2.63497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16204156     iterations=     8 aa      1.44658        -1.23943        -2.10122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52719520     iterations=    11 aa      2.33299        0.223899         1.02947    
guidesymopt> BEST orientation guidesym value     -20.72272413     for aa    -0.9314139326         2.027158480       -0.3725372182     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9705251     RMS=    0.5707071849E-02
guidesymcheck> mean and sd:         0.4724208220        0.3419706298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5271456295        1.5271456295       -3.5700599183
guidesymcheck> mean and sd:         0.4713569042        0.3488158800 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5190308368        2.7886304771       -3.6530616059
      11        1.5194563491        2.7017437315       -3.5923268875
guidesymcheck> suggest replacing atom       11 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40906 E=     -119.9016182331 steps=   60 RMS= 0.72699E-02                               t=     2485.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40907 E=     -120.9709160929 steps=   59 RMS= 0.79445E-02                               t=     2485.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40908 E=    -120.640728551834     steps=   84 RMS= 0.68559E-02 Markov E=    -120.970525074688     t=     2485.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40909 E=    -121.122943626568     steps=  100 RMS= 0.62334E-02 Markov E=    -120.970525074688     t=     2485.8
guidesymopt> initial guidesym value for identity orientation=    -20.28501662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90394745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04152165     iterations=    11 aa     0.183714         1.91265        0.956815    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18835461     iterations=    19 aa      1.42067        0.365730        -1.09884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40915632     iterations=    10 aa     -1.05201         2.42899       -0.206993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47552804     iterations=    20 aa     -1.43242        -1.44159       -0.329341E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20677383     iterations=     8 aa      2.49352        -1.18572        0.635295E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81869373     iterations=    12 aa     0.166753         1.19687        0.127596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67736541     iterations=    10 aa      2.52793       -0.265876       -0.786228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47552804     iterations=     9 aa     -1.56856        -1.29742       -0.155602    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17421662     iterations=     8 aa     -2.55151       -0.998573        -1.13326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47552804     iterations=    10 aa     -2.18715       -0.146232E-01   -0.979832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29642664     iterations=     8 aa     0.434592E-02    0.341961E-01    0.684712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47552804     iterations=    18 aa     0.957463        0.584233       -0.477334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00538263     iterations=     6 aa      1.63369       -0.438411         1.24570    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06275052     iterations=    10 aa    -0.925322        -1.02805       -0.408478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10213483     iterations=    18 aa     0.360577        0.725261        -1.78292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26676455     iterations=     7 aa      2.13119         1.15094        -1.61846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67736541     iterations=    16 aa     0.844239E-01   -0.867327         1.69085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40889768     iterations=     6 aa     0.983281        -2.05023       -0.735962    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90394745     iterations=     8 aa    -0.108591        -1.04833        -1.68172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29642664     iterations=    13 aa    -0.595137        -3.05155        0.143300E-01
guidesymopt> BEST orientation guidesym value     -20.90394745     for aa    -0.1085907823        -1.048327110        -1.681721675     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1229436     RMS=    0.6233384189E-02
guidesymcheck> mean and sd:         0.3875694666        0.2680286097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.2962228867        1.2962228867       -3.6867303818
guidesymcheck> mean and sd:         0.4393191951        0.3823192137 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.7424139496        2.2954464195       -3.6451978025
      15        1.9711173998        2.7090117326       -3.6237226271
guidesymcheck> suggest replacing atom       15 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40910 E=     -119.0886830772 steps=   56 RMS= 0.72411E-02                               t=     2485.9
guidesymcheck> suggest replacing atom       59 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40911 E=     -120.2957610983 steps=   56 RMS= 0.59660E-02                               t=     2485.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40912 E=    -120.349048585957     steps=   65 RMS= 0.65505E-02 Markov E=    -121.122943626568     t=     2486.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40913 E=    -120.484467578999     steps=   69 RMS= 0.75407E-02 Markov E=    -121.122943626568     t=     2486.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40914 E=    -119.815179504610     steps=  119 RMS= 0.78254E-02 Markov E=    -121.122943626568     t=     2486.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40915 E=    -121.145414991988     steps=   67 RMS= 0.69095E-02 Markov E=    -121.122943626568     t=     2486.1
guidesymopt> initial guidesym value for identity orientation=    -20.24243824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01615114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69713322     iterations=    21 aa      2.37382        0.236961E-02   -0.834337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13219538     iterations=     9 aa     0.850240E-01     1.92404         1.03254    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95114360     iterations=     9 aa     -2.62676       -0.255879        -1.20804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17301073     iterations=     8 aa      1.85890        -1.32349        0.565382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11510564     iterations=    11 aa     0.144499        0.587861        -1.53985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37482229     iterations=     8 aa     0.590180        0.146022         2.10285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26151364     iterations=    10 aa    -0.438436         1.01755         2.51296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52122720     iterations=    21 aa     0.214322         1.12566         1.05792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69713322     iterations=    20 aa    -0.771695       -0.500669       -0.415339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24165309     iterations=     7 aa     0.732333       -0.976973        -1.38458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67296090     iterations=    16 aa    -0.751387         1.04171        -3.11998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52122720     iterations=     7 aa     -2.17366       -0.149840       -0.869805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67296090     iterations=    16 aa     0.349723       -0.915741         2.22375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09086647     iterations=     9 aa      2.17414       -0.469431        -1.71583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66501206     iterations=    10 aa      1.86933        -1.04562        0.331906    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01615114     iterations=    12 aa     0.944677       -0.196050         1.01274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47948861     iterations=     9 aa    -0.478611        0.927337        -1.19914    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01615114     iterations=    10 aa    -0.740687        -1.05952        -2.58256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52122720     iterations=     9 aa      1.24945       -0.602934        -2.17567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66501206     iterations=    14 aa      2.16344         1.41867         1.41487    
guidesymopt> BEST orientation guidesym value     -21.01615114     for aa     0.9446768677       -0.1960495150         1.012740692     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1454150     RMS=    0.6909538529E-02
guidesymcheck> mean and sd:         0.4370420019        0.4559644674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        3.2546372670        3.2546372670       -3.6066646126
guidesymcheck> mean and sd:         0.4314875221        0.3502522028 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6481523340        2.1021621222       -3.6665927268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40916 E=    -120.025525280601     steps=  165 RMS= 0.69764E-02 Markov E=    -121.145414991988     t=     2486.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40917 E=    -119.898607619731     steps=   73 RMS= 0.57376E-02 Markov E=    -121.145414991988     t=     2486.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40918 E=    -119.673355585567     steps=  120 RMS= 0.77467E-02 Markov E=    -121.145414991988     t=     2486.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40919 E=    -119.744152914313     steps=  104 RMS= 0.58735E-02 Markov E=    -121.145414991988     t=     2486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40920 E=    -121.050998082394     steps=   78 RMS= 0.61882E-02 Markov E=    -121.145414991988     t=     2486.4
guidesymopt> initial guidesym value for identity orientation=    -20.14837949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64741166    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13318251     iterations=    20 aa      1.33188        0.799784       -0.887077    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15559776     iterations=    20 aa     -1.51833        0.161407        -1.45942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28025881     iterations=    13 aa      1.50358        0.938450        -1.54312    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04454520     iterations=    13 aa     0.628681         2.40764        -1.07484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68440521     iterations=     9 aa    -0.557580         2.40243        0.992414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30149975     iterations=     7 aa    -0.694515E-01    0.141390        -1.78725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15559776     iterations=     7 aa      1.59835        0.829867       -0.430975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30149975     iterations=     6 aa      2.99742       -0.220953        0.299568E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04454520     iterations=     7 aa      1.04945        0.496095         2.19400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32196796     iterations=    13 aa      1.13630         1.19649         1.12322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38006697     iterations=    10 aa    -0.353704       -0.540030        -2.64761    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04454520     iterations=    17 aa     -2.32401        0.177283        0.726397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08487097     iterations=    17 aa      1.82467        0.548051        -1.21139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16046523     iterations=     9 aa     0.629090        0.707372        -1.67771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19266072     iterations=     7 aa     -1.02407        0.605275        -1.64699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10120637     iterations=    10 aa      1.32639       -0.702794       -0.327308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32744768     iterations=    10 aa     0.202185         1.39195        0.813875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16380658     iterations=    15 aa    -0.875424       -0.769814        -1.82959    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04454520     iterations=    11 aa    -0.924785         2.06081       -0.422841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55114136     iterations=    17 aa    -0.732788        -1.18512         2.52667    
guidesymopt> BEST orientation guidesym value     -21.04454520     for aa     0.6286807821         2.407640642        -1.074838955     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0509981     RMS=    0.6188206572E-02
guidesymcheck> mean and sd:         0.4247019323        0.3478592870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5604210368        1.5604210368       -3.6374898545
guidesymcheck> mean and sd:         0.4106969754        0.3193335389 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3811186685        2.2470741755       -3.4855892320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40921 E=    -118.770288519378     steps=   99 RMS= 0.73172E-02 Markov E=    -121.050998082394     t=     2486.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40922 E=    -120.123219694629     steps=   66 RMS= 0.57105E-02 Markov E=    -121.050998082394     t=     2486.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40923 E=    -120.258499518530     steps=  190 RMS= 0.48405E-02 Markov E=    -121.050998082394     t=     2486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40924 E=    -119.181459122966     steps=   93 RMS= 0.67121E-02 Markov E=    -121.050998082394     t=     2486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40925 E=    -118.965536838447     steps=  105 RMS= 0.64551E-02 Markov E=    -121.050998082394     t=     2486.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40926 E=    -119.799639082822     steps=  125 RMS= 0.63938E-02 Markov E=    -121.050998082394     t=     2486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40927 E=    -120.466230690778     steps=   80 RMS= 0.67882E-02 Markov E=    -121.050998082394     t=     2486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40928 E=    -120.668810425404     steps=   85 RMS= 0.55089E-02 Markov E=    -121.050998082394     t=     2487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40929 E=    -120.874901735128     steps=  108 RMS= 0.76363E-02 Markov E=    -121.050998082394     t=     2487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40930 E=    -120.896832267608     steps=   77 RMS= 0.63375E-02 Markov E=    -121.050998082394     t=     2487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40931 E=    -120.280805589390     steps=   75 RMS= 0.79402E-02 Markov E=    -121.050998082394     t=     2487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40932 E=    -119.688534248423     steps=  109 RMS= 0.52032E-02 Markov E=    -121.050998082394     t=     2487.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40933 E=    -120.762375702171     steps=   62 RMS= 0.59950E-02 Markov E=    -121.050998082394     t=     2487.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40934 E=    -120.230436944287     steps=  121 RMS= 0.50272E-02 Markov E=    -121.050998082394     t=     2487.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40935 E=    -118.947459148687     steps=   92 RMS= 0.70829E-02 Markov E=    -121.050998082394     t=     2487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40936 E=    -120.421476648949     steps=   75 RMS= 0.55275E-02 Markov E=    -121.050998082394     t=     2487.4
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40937 E=    -119.783489898566     steps=  119 RMS= 0.71217E-02 Markov E=    -121.050998082394     t=     2487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40938 E=    -120.474374388623     steps=   56 RMS= 0.76463E-02 Markov E=    -121.050998082394     t=     2487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40939 E=    -119.771320819150     steps=   76 RMS= 0.69258E-02 Markov E=    -121.050998082394     t=     2487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40940 E=    -120.547036216487     steps=  111 RMS= 0.79906E-02 Markov E=    -121.050998082394     t=     2487.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40941 E=    -119.419851339611     steps=   86 RMS= 0.77788E-02 Markov E=    -121.050998082394     t=     2487.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40942 E=    -120.118208558859     steps=   57 RMS= 0.66457E-02 Markov E=    -121.050998082394     t=     2487.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40943 E=    -120.389196771117     steps=   79 RMS= 0.50350E-02 Markov E=    -121.050998082394     t=     2487.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40944 E=    -120.885855883264     steps=   71 RMS= 0.66869E-02 Markov E=    -121.050998082394     t=     2487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40945 E=    -120.411867439624     steps=  102 RMS= 0.77632E-02 Markov E=    -121.050998082394     t=     2487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40946 E=    -121.086432063637     steps=   55 RMS= 0.65929E-02 Markov E=    -121.050998082394     t=     2487.9
guidesymopt> initial guidesym value for identity orientation=    -20.10038399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54603177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30593801     iterations=     7 aa    -0.506137        -1.56663       -0.768341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10304572     iterations=    13 aa    -0.391826        -1.11481         1.53718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30593801     iterations=     6 aa     -1.28136        -1.28048        -1.46311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20422582     iterations=    10 aa      1.23428         1.00739        0.944958    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97322817     iterations=    11 aa     -1.31646         1.79538       -0.194174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36633599     iterations=    13 aa    -0.361670        -1.77678        0.602311    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20422582     iterations=     9 aa      1.51769       -0.104238       -0.251051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11196841     iterations=    17 aa    -0.440780        -1.14551        0.753400E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65530699     iterations=    22 aa    -0.662790       -0.618415       -0.747606E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97322817     iterations=    16 aa     0.251859         2.39809       -0.948627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11750795     iterations=    12 aa      1.46308        0.681884         1.10702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54603177     iterations=    18 aa      1.01122        0.353335       -0.863715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30593801     iterations=    14 aa      1.34990         1.18838        -1.57792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29107601     iterations=     8 aa     0.696609        0.482958       -0.543211E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20422582     iterations=    10 aa     -1.54996       -0.530788        0.371143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11750795     iterations=    11 aa     0.825773         1.82400         2.10570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54603177     iterations=    11 aa     0.708246E-01     1.11286         1.25539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54603177     iterations=    10 aa    -0.871705        -1.94737        0.401669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17969731     iterations=     9 aa     0.765280         1.27544        -1.89529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63352199     iterations=    10 aa     -1.08598       -0.894277         2.57072    
guidesymopt> BEST orientation guidesym value     -20.97322817     for aa     0.2518594103         2.398088062       -0.9486272538     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0864321     RMS=    0.6592909879E-02
guidesymcheck> mean and sd:         0.4308687355        0.3804734085 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.8202943176        1.8202943176       -3.7866345372
guidesymcheck> mean and sd:         0.4266788517        0.3465904926 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40947 E=    -120.274476770828     steps=  216 RMS= 0.75491E-02 Markov E=    -121.086432063637     t=     2488.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40948 E=    -120.045262199505     steps=   81 RMS= 0.78317E-02 Markov E=    -121.086432063637     t=     2488.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40949 E=    -118.359122000092     steps=   95 RMS= 0.78165E-02 Markov E=    -121.086432063637     t=     2488.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40950 E=    -118.714462354347     steps=  148 RMS= 0.65265E-02 Markov E=    -121.086432063637     t=     2488.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40951 E=    -120.411829911308     steps=   86 RMS= 0.69546E-02 Markov E=    -121.086432063637     t=     2488.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40952 E=    -121.038515644008     steps=   77 RMS= 0.77517E-02 Markov E=    -121.086432063637     t=     2488.3
guidesymopt> initial guidesym value for identity orientation=    -20.17198276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60163219    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16518818     iterations=    21 aa     0.862648        0.568493        -2.14915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27320964     iterations=    12 aa      2.12232       -0.889254E-01     1.21702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31898334     iterations=    11 aa     0.786720        0.422390       -0.933437    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01987188     iterations=     6 aa     -1.96595         1.07146        0.279594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28466358     iterations=    12 aa      1.43848       -0.719350       -0.882238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11734018     iterations=    12 aa     0.957743E-01    -1.49237         1.38563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68110180     iterations=    11 aa    -0.859498       -0.361339       -0.750157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35740389     iterations=     6 aa     0.801155        -2.51932         1.12908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66122358     iterations=    10 aa    -0.833933       -0.102195        -1.21428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66122358     iterations=    21 aa     0.404154E-01   -0.883868         1.60649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68110180     iterations=    12 aa      2.41382       -0.384456       -0.977776    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60163219     iterations=     7 aa      1.11011        0.576515E-01    -1.35392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32112442     iterations=     8 aa     -3.07422         1.12303        0.286189E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01893976     iterations=    10 aa      1.03578        0.800504        0.458679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27807077     iterations=     9 aa    -0.379436         1.52116        0.376497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25548491     iterations=     9 aa      1.06559       -0.294986       -0.191539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48288665     iterations=    11 aa      1.84469         1.57528         1.19762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60163219     iterations=     8 aa    -0.727884        -2.03945        0.502239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48288665     iterations=    14 aa      1.14501        -1.90715       -0.723923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60163219     iterations=    17 aa      1.10760        -2.23217         1.31186    
guidesymopt> BEST orientation guidesym value     -21.01987188     for aa     -1.965947719         1.071462545        0.2795943138     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0385156     RMS=    0.7751701207E-02
guidesymcheck> mean and sd:         0.4246070128        0.3509572387 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4141377765        0.3195824649 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40953 E=    -119.272251555143     steps=  130 RMS= 0.54045E-02 Markov E=    -121.038515644008     t=     2488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40954 E=    -120.889783599968     steps=   65 RMS= 0.74056E-02 Markov E=    -121.038515644008     t=     2488.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40955 E=    -120.093859283616     steps=   90 RMS= 0.69399E-02 Markov E=    -121.038515644008     t=     2488.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40956 E=    -120.999849830825     steps=   51 RMS= 0.78207E-02 Markov E=    -121.038515644008     t=     2488.5
guidesymopt> initial guidesym value for identity orientation=    -20.17988334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59295649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69819555     iterations=    12 aa    -0.905520        0.465548        0.511820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30813730     iterations=     8 aa    -0.974958        0.919654       -0.915258E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03894442     iterations=    14 aa     -1.21080         1.87386       -0.262963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65766257     iterations=    11 aa      2.43484        -1.02655        -1.01935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41144536     iterations=    14 aa     0.558000        0.116963         1.93738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18372538     iterations=    14 aa    -0.174698E-01     1.63133       -0.763640    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41144536     iterations=    16 aa    -0.140097       -0.561125        -2.01560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65766257     iterations=    11 aa    -0.616989       -0.504110       -0.147441    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03894442     iterations=    10 aa     0.152746       -0.977159        -1.21525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14733785     iterations=     6 aa     -1.54580        0.677856        -1.96151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29777623     iterations=     8 aa     -1.95718       -0.789802        0.666421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33404651     iterations=    11 aa    -0.411735        -1.95480         1.84121    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29777623     iterations=    11 aa     0.312051        -1.33566        -2.07288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16990981     iterations=    10 aa    -0.409569        0.360642        -2.93284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65766257     iterations=    13 aa     0.230963       -0.926912         1.97323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16990981     iterations=     8 aa    -0.418807        0.650529E-01    -1.82137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19752572     iterations=     8 aa     -1.65347       -0.518698        0.879733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38789481     iterations=    11 aa     0.887124        0.102426       -0.987324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19752572     iterations=    14 aa      1.41210        0.809459         1.27331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13663527     iterations=    14 aa     0.838870        0.595068        -2.09373    
guidesymopt> BEST orientation guidesym value     -21.03894442     for aa     -1.210801824         1.873857246       -0.2629629068     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9998498     RMS=    0.7820707331E-02
guidesymcheck> mean and sd:         0.4116266165        0.3319996755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4301043038        1.4301043038       -3.5142962998
guidesymcheck> mean and sd:         0.4196610060        0.3325841094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5495045847        2.5583448931       -3.6067315358
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40957 E=    -120.988998402349     steps=   95 RMS= 0.79787E-02 Markov E=    -120.999849830825     t=     2488.6
guidesymopt> initial guidesym value for identity orientation=    -20.16904899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60121861    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69860628     iterations=    13 aa     0.115557        -1.02335         1.64044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74786849     iterations=    14 aa     -1.06855        -1.03326         2.68947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52760459     iterations=    16 aa      1.85403         1.58732         1.21082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17781392     iterations=    10 aa    -0.606398        0.153078         1.49626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27897526     iterations=    10 aa     -1.21924        -1.30456        -1.38849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31515832     iterations=     8 aa     0.598970       -0.590304         3.00892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13725191     iterations=    10 aa    -0.979525        0.334508         1.97183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29601420     iterations=     9 aa      1.91034        0.958140         1.56506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31515832     iterations=    14 aa    -0.624720        0.786459E-01    -1.80186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36373414     iterations=    11 aa    -0.571639         2.00858        -1.99841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69860628     iterations=    17 aa      2.35302        -1.05785        -1.17948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95497231     iterations=    14 aa    -0.957984         1.22632        -1.23766    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06773119     iterations=     7 aa     0.717302       -0.581167        0.152027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68108861     iterations=    22 aa    -0.862534       -0.365911E-01    -1.35919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60121861     iterations=     6 aa     -1.82795         2.15694        -1.56249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74786849     iterations=     7 aa    -0.704835        -2.31885        -1.19461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16619322     iterations=    10 aa     0.248832E-01    0.150507         1.85779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27897526     iterations=    15 aa     0.446170        -1.53054        0.184665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52760459     iterations=     7 aa    -0.681864        0.778140       -0.789877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31104057     iterations=    11 aa     0.598844       -0.854337        -2.76057    
guidesymopt> BEST orientation guidesym value     -21.06773119     for aa     0.7173021233       -0.5811668147        0.1520265835     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9889984     RMS=    0.7978717872E-02
guidesymcheck> mean and sd:         0.4123392125        0.3287866374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5455371145        1.5455371145       -3.5478870165
guidesymcheck> mean and sd:         0.4150584560        0.3378477244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4386917864        1.7482502773       -3.6314758331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40958 E=    -119.266409500525     steps=  107 RMS= 0.55974E-02 Markov E=    -120.988998402349     t=     2488.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40959 E=    -120.130538695177     steps=  101 RMS= 0.72949E-02 Markov E=    -120.988998402349     t=     2488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40960 E=    -120.574756695830     steps=   60 RMS= 0.62003E-02 Markov E=    -120.988998402349     t=     2488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40961 E=    -120.578175394206     steps=   65 RMS= 0.78984E-02 Markov E=    -120.988998402349     t=     2488.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40962 E=    -120.792830964294     steps=  115 RMS= 0.70033E-02 Markov E=    -120.988998402349     t=     2488.9
guidesymopt> initial guidesym value for identity orientation=    -20.37755802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70841372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39604290     iterations=    12 aa      1.01265        -1.24772        0.891217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35469498     iterations=     9 aa      1.44519        -1.84737        0.498988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44035595     iterations=     8 aa      2.73302         1.62361       -0.799259    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85390178     iterations=    20 aa     -2.36817       -0.160552        0.829717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06982459     iterations=     7 aa      1.74692         1.07492        0.274393    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85390178     iterations=     7 aa     0.999179E-02    -1.01892        -1.54064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69723310     iterations=    10 aa    -0.706699       -0.321275       -0.712729    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85390178     iterations=     7 aa    -0.574519        -1.07952        -2.42524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43048936     iterations=     7 aa    -0.401876E-01    0.348942E-01     1.39059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54887435     iterations=    12 aa      1.36893        -1.63477       -0.133964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70841372     iterations=    14 aa      1.08066        0.225412        -1.02385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53753027     iterations=    19 aa     0.549110        0.652737        0.194045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70841372     iterations=    14 aa      1.18394       -0.748425        -2.35175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43048936     iterations=    10 aa     0.491097E-01    0.355561E-01    -2.20841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39209649     iterations=    13 aa     0.224852        -1.88123         1.05249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13742252     iterations=     9 aa     0.740627E-01    0.591962        -2.70823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54887435     iterations=     8 aa      1.82923        -1.11022        0.252568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39604290     iterations=    11 aa     -1.34055         1.10558         1.16400    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85390178     iterations=    10 aa     0.640231       -0.649514       -0.123034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39604290     iterations=    16 aa     0.815717         1.48041       -0.948811    
guidesymopt> BEST orientation guidesym value     -20.85390178     for aa    -0.5745193997        -1.079522957        -2.425239644     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7928310     RMS=    0.7003265565E-02
guidesymcheck> mean and sd:         0.4417493599        0.2949850008 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4470547077        0.3075127750 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40963 E=    -119.922402692104     steps=  135 RMS= 0.68130E-02 Markov E=    -120.792830964294     t=     2489.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40964 E=    -120.795193562190     steps=   86 RMS= 0.70197E-02 Markov E=    -120.792830964294     t=     2489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40965 E=    -120.211579838414     steps=   91 RMS= 0.66661E-02 Markov E=    -120.795193562190     t=     2489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40966 E=    -120.763121227289     steps=   62 RMS= 0.69995E-02 Markov E=    -120.795193562190     t=     2489.2
guidesymopt> initial guidesym value for identity orientation=    -20.37196355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90505747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46892723     iterations=    11 aa      2.05235       -0.760920E-01     2.05817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61310836     iterations=    10 aa      1.01342        -1.89698       -0.347958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55594189     iterations=    12 aa    -0.623263         2.60030       -0.396921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60593770     iterations=    15 aa     0.492868        0.966289        0.618699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55062974     iterations=    10 aa     0.265286        0.853309        0.938369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43092442     iterations=    16 aa     0.381723E-01    0.513023E-01   -0.256050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39723011     iterations=    10 aa     -1.31897         1.04167        -1.21453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37186791     iterations=     7 aa    -0.459124        -2.58935         1.60951    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90505747     iterations=     7 aa     0.320134       -0.885948       -0.914341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27813519     iterations=    11 aa      1.20625         1.60784         1.53506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60593770     iterations=    11 aa      1.20385       -0.649667        -2.20312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18115260     iterations=     8 aa    -0.255321        -1.10863         1.62479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64203743     iterations=     8 aa     0.853593       -0.215929         2.16896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60593770     iterations=    11 aa    -0.175044         1.21772         1.70650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64203743     iterations=    11 aa     -2.59899        0.712550        0.896765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55594189     iterations=    10 aa    -0.697341         2.57544       -0.378368    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90505747     iterations=     7 aa      1.00963        0.112626         1.55680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28366100     iterations=    13 aa    -0.739696E-01    -1.52917         1.37612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61310836     iterations=    10 aa    -0.174457         1.06025        -1.13478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65447446     iterations=     6 aa      2.47749        0.221803       -0.595372    
guidesymopt> BEST orientation guidesym value     -20.90505747     for aa     0.3201344359       -0.8859477206       -0.9143407020     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7631212     RMS=    0.6999457036E-02
guidesymcheck> mean and sd:         0.4464829062        0.3291091325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7430763973        1.7430763973       -3.6234545952
guidesymcheck> mean and sd:         0.4416775754        0.3116123938 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4085215829        1.9933086281       -3.6411797025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40967 E=    -120.162029883388     steps=  103 RMS= 0.70076E-02 Markov E=    -120.763121227289     t=     2489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40968 E=    -120.106605383624     steps=   59 RMS= 0.74308E-02 Markov E=    -120.763121227289     t=     2489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40969 E=    -120.794119712983     steps=   61 RMS= 0.61108E-02 Markov E=    -120.763121227289     t=     2489.3
guidesymopt> initial guidesym value for identity orientation=    -20.38366795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70664785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39444118     iterations=    11 aa     -2.06088        0.765315        -1.74352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85357786     iterations=    15 aa    -0.614882         2.21979       -0.612863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55398685     iterations=    12 aa      2.25710        0.975081         1.25335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11135797     iterations=    10 aa     0.216686        0.262231        0.557815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32731898     iterations=    11 aa    -0.920012       -0.221914        -1.94573    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85357786     iterations=    10 aa     -1.91300         1.15927        0.199161    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85357786     iterations=    23 aa     0.350486         2.42833        -1.00415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44705753     iterations=    11 aa     0.419181       -0.297336        0.287097    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55398685     iterations=    15 aa     0.428872         1.17959        -2.07607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44705753     iterations=     9 aa     0.714374         2.72984       -0.645540    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85357786     iterations=    15 aa     -2.08556        0.857170        0.366149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70664785     iterations=    17 aa      1.14747        0.270392E-01    -1.34415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70664785     iterations=    17 aa     0.300070        -2.27619         1.06902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39444118     iterations=    10 aa      1.50012        0.208641        -1.33543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70083299     iterations=    10 aa      2.39163        -1.37608        -1.06214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15804556     iterations=    10 aa    -0.851724       -0.946501       -0.943835    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85357786     iterations=     9 aa     0.556445       -0.729447       -0.356520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41854219     iterations=    15 aa     0.858766        0.828878        -2.65739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40621550     iterations=    15 aa     -1.50770        0.962854         1.34087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70083299     iterations=     6 aa      1.97933         1.34504       -0.188221    
guidesymopt> BEST orientation guidesym value     -20.85357786     for aa     0.3504857836         2.428325687        -1.004153105     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7941197     RMS=    0.6110787711E-02
guidesymcheck> mean and sd:         0.4452530553        0.3020110918 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4436759737        0.2945354780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40970 E=    -119.888149222283     steps=  157 RMS= 0.61037E-02 Markov E=    -120.794119712983     t=     2489.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40971 E=    -120.213016821639     steps=   76 RMS= 0.68857E-02 Markov E=    -120.794119712983     t=     2489.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40972 E=    -120.763264007951     steps=   64 RMS= 0.51112E-02 Markov E=    -120.794119712983     t=     2489.5
guidesymopt> initial guidesym value for identity orientation=    -20.43349681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49878747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43126690     iterations=     8 aa     -2.10892        -1.45921        -1.05090    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49878747     iterations=     9 aa      2.98806       -0.937401        0.866531E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47339879     iterations=     8 aa     -2.74566       -0.170760        0.541880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47339879     iterations=    11 aa     0.265742       -0.445731       -0.483806    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74843065     iterations=    18 aa      2.13431         1.11764       -0.327095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35930253     iterations=     7 aa    -0.771364        -1.68225         2.04032    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91538001     iterations=     9 aa     -2.22196        0.526594        0.552855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43126690     iterations=     7 aa      2.47977       -0.715345         1.07327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51526665     iterations=     9 aa      1.09128         1.35221        -1.20622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47743196     iterations=    23 aa     -1.03349       -0.584035         2.69443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66526735     iterations=    20 aa      1.09534        0.263770       -0.909054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52139014     iterations=    13 aa    -0.454430E-01     1.08899        -1.27073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35930253     iterations=     7 aa      1.62918       -0.504516       -0.192384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33520315     iterations=    10 aa     0.452361         1.90523         1.80166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74843065     iterations=    12 aa      2.23830        -1.80878        -1.14359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49378195     iterations=    17 aa    -0.737414        0.959833         2.70646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33520315     iterations=    10 aa     0.207072         2.04380         1.96371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47339879     iterations=     8 aa     -2.66842        -1.00434        0.682302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49878747     iterations=    29 aa     0.572507E-01   -0.718037        -5.78153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33520315     iterations=    15 aa     -1.37186        0.939096        -1.11323    
guidesymopt> BEST orientation guidesym value     -20.91538001     for aa     -2.221964960        0.5265936964        0.5528546762     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7632640     RMS=    0.5111171102E-02
guidesymcheck> mean and sd:         0.4388609140        0.3043402915 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4307776549        0.2942443738 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40973 E=    -120.684729907831     steps=   64 RMS= 0.76148E-02 Markov E=    -120.763264007951     t=     2489.6
guidesymopt> initial guidesym value for identity orientation=    -20.49801510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57273703    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92649491     iterations=    12 aa     0.668572       -0.644761       -0.261972E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59807101     iterations=    13 aa      1.91654         1.78549       -0.813826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58024284     iterations=    13 aa      2.35230       -0.551560        0.705151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39917439     iterations=     9 aa     -1.94613       -0.601443E-02    -1.52695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76760383     iterations=    12 aa     0.107402       -0.842279         1.63216    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25686368     iterations=    19 aa    -0.809997         1.75952        -1.82347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17549039     iterations=    10 aa      1.32202        -2.12922        -1.44931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58024284     iterations=    10 aa     0.189054        0.917279        -1.55058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76760383     iterations=     7 aa    -0.467147E-01   -0.808639         1.28528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59807101     iterations=    10 aa     -2.02218         1.54374        0.663347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59122837     iterations=    23 aa    -0.763355        -2.29839        -1.16737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39917439     iterations=    11 aa     0.920742        -1.68431         1.46237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19452563     iterations=    10 aa    -0.744842E-01     1.18460        0.468206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23010393     iterations=     9 aa     -1.48239         1.08601        -2.22685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17549039     iterations=    12 aa    -0.670705E-01    -1.35366         2.12719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39892360     iterations=    15 aa     0.536133       -0.145371         1.18380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25686368     iterations=    13 aa    -0.738992         1.82544        -1.88292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59807101     iterations=     7 aa     0.730547       -0.391185         1.76328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32525383     iterations=    10 aa     -1.84538        0.922934       -0.411234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59122837     iterations=    11 aa     -1.10470        0.116060E-01     1.44964    
guidesymopt> BEST orientation guidesym value     -20.92649491     for aa     0.6685716759       -0.6447607030       -0.2619724261E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6847299     RMS=    0.7614819265E-02
guidesymcheck> mean and sd:         0.4301123397        0.2944323550 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4431701065        0.3289034655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6716848439        2.3795357716       -3.4590667886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40974 E=    -120.253835317160     steps=   77 RMS= 0.70456E-02 Markov E=    -120.684729907831     t=     2489.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40975 E=    -120.697784332920     steps=   68 RMS= 0.72126E-02 Markov E=    -120.684729907831     t=     2489.7
guidesymopt> initial guidesym value for identity orientation=    -20.49146004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86123953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18736998     iterations=     8 aa     0.327138         1.83860        0.899128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81264989     iterations=    15 aa    -0.866156        0.871506E-02    -1.60285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47326067     iterations=     7 aa     -2.13038        0.733583         1.12247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81264989     iterations=    23 aa      2.48402        -1.08414        -1.04233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81264989     iterations=    12 aa    -0.893263        0.700477        -2.79424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81264989     iterations=    19 aa     0.151658E-01   -0.843950         1.42066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52052810     iterations=    13 aa    -0.481957E-01    0.111710E-01     2.99281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19737752     iterations=     7 aa      1.35901       -0.787157         2.09413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42123732     iterations=    13 aa     0.301440E-01     2.01506        -2.04923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56883306     iterations=    10 aa     0.144294        -1.57925       -0.127244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52052810     iterations=     8 aa      2.40994         2.05381        0.340822E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62594969     iterations=    15 aa      2.22474       -0.313938        0.739080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60347054     iterations=    10 aa      1.07239       -0.888480        -2.06997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47326067     iterations=    11 aa     0.155447         2.06469       -0.460438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29917133     iterations=    13 aa    -0.131146        0.401735        -2.49814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15153154     iterations=    10 aa    -0.908238E-01    0.493050         2.66623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58121401     iterations=    12 aa    -0.166965        0.838320       -0.804421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47326067     iterations=     7 aa     -2.29152        0.423580         1.27269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52052810     iterations=     6 aa     0.479448E-01   -0.123400E-02    -2.88556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42123732     iterations=    17 aa      1.10471         1.58612         1.71541    
guidesymopt> BEST orientation guidesym value     -20.86123953     for aa      1.133362454        0.2413867088E-01    -1.410026157     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6977843     RMS=    0.7212572357E-02
guidesymcheck> mean and sd:         0.4224140084        0.2611968896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4617359969        0.3141409233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4328744079        1.7612875856       -3.0333926957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40976 E=    -120.460387043810     steps=   90 RMS= 0.72040E-02 Markov E=    -120.697784332920     t=     2489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40977 E=    -118.988856740112     steps=   89 RMS= 0.69789E-02 Markov E=    -120.697784332920     t=     2489.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40978 E=    -120.711817914761     steps=   95 RMS= 0.69911E-02 Markov E=    -120.697784332920     t=     2489.9
guidesymopt> initial guidesym value for identity orientation=    -20.57157645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63689018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48143151     iterations=    15 aa    -0.466187         2.12073        0.610621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54469626     iterations=     6 aa      1.71302       -0.304881        0.803765    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75075340     iterations=    20 aa      1.99535         1.12882       -0.373684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63689018     iterations=    13 aa    -0.608907E-01   -0.599971E-01     2.46688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62355307     iterations=     9 aa     -1.96598        0.870665         1.12399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71105562     iterations=    11 aa     -1.97488       -0.422867       -0.330787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46444188     iterations=     6 aa    -0.829535         1.64631         2.16318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63689018     iterations=     9 aa      1.76646        -2.52796       -0.487904E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54469626     iterations=     9 aa     -1.51683        -1.20701         2.11416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55083098     iterations=     9 aa      1.45800        -1.01862       -0.718326    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94735460     iterations=    10 aa    -0.603642        0.466546        0.658774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55083098     iterations=    15 aa      1.71836        0.286316        0.419394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54469626     iterations=    14 aa      1.76000         1.11977         1.80176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73248157     iterations=    19 aa      2.56102        0.512958         1.26795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29696712     iterations=    16 aa     -2.69474        0.982871       -0.341684    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94735460     iterations=     8 aa    -0.790730        -2.43210       -0.774799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80504925     iterations=    13 aa      1.05734        0.404671E-01     1.50093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62355307     iterations=    13 aa      1.56790        0.526539E-01     2.27496    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96278960     iterations=     7 aa      1.21156        -1.05639        -2.69764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34866612     iterations=     7 aa      1.67937        -1.57498        -1.36065    
guidesymopt> BEST orientation guidesym value     -20.96278960     for aa      1.211561456        -1.056388440        -2.697641490     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7118179     RMS=    0.6991099589E-02
guidesymcheck> mean and sd:         0.4540800732        0.3732101729 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.7695257187        1.7695257187       -3.6563519273
      28        1.8268490554        1.8268490554       -3.5771710736
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40979 E=     -119.4268167312 steps=   65 RMS= 0.61863E-02                               t=     2490.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40980 E=     -119.4352371225 steps=   63 RMS= 0.74682E-02                               t=     2490.0
guidesymcheck> mean and sd:         0.4794071542        0.4478874443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.8509026182        4.6204283369       -1.9545907266
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40981 E=    -118.843675630958     steps=   89 RMS= 0.53589E-02 Markov E=    -120.711817914761     t=     2490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40982 E=    -120.209942533995     steps=  103 RMS= 0.79175E-02 Markov E=    -120.711817914761     t=     2490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40983 E=    -119.398949865766     steps=  119 RMS= 0.70437E-02 Markov E=    -120.711817914761     t=     2490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40984 E=    -119.731837832899     steps=   88 RMS= 0.70889E-02 Markov E=    -120.711817914761     t=     2490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40985 E=    -119.358433269793     steps=  132 RMS= 0.61822E-02 Markov E=    -120.711817914761     t=     2490.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40986 E=    -119.920866186774     steps=   73 RMS= 0.60152E-02 Markov E=    -120.711817914761     t=     2490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40987 E=    -119.349938141521     steps=  126 RMS= 0.70890E-02 Markov E=    -120.711817914761     t=     2490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40988 E=    -119.827419669561     steps=  104 RMS= 0.75091E-02 Markov E=    -120.711817914761     t=     2490.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40989 E=    -120.391559680279     steps=  159 RMS= 0.79907E-02 Markov E=    -120.711817914761     t=     2490.6
guidesymopt> initial guidesym value for identity orientation=    -20.30000647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56598054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53546754     iterations=    16 aa      1.16103        0.126135         1.27838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55652830     iterations=    11 aa    -0.780303        0.293157        0.744951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35619860     iterations=     6 aa      1.93044       -0.913692         1.89456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41389534     iterations=     9 aa     -2.14270        -1.09436       -0.139435    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82051596     iterations=    11 aa     0.519778        0.949704        0.347756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58262299     iterations=    10 aa    -0.996478        0.147676         1.35727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35309587     iterations=     9 aa      2.17210        0.909693         1.64195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51587304     iterations=    17 aa     0.928776         1.04499       -0.299289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60093136     iterations=    13 aa     -1.20528         1.91115       -0.309294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31650263     iterations=    13 aa      3.05298       -0.102530        0.733389E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82051596     iterations=     8 aa     -2.06485         1.74738        -1.61491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33205294     iterations=     9 aa     0.900747        -1.30306        0.548810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68169211     iterations=    14 aa     0.293017       -0.973957         1.72932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43576194     iterations=    14 aa    -0.698220       -0.313362       -0.112584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58262299     iterations=     8 aa      2.11665       -0.834790        0.550376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53546754     iterations=    16 aa    -0.101090        -1.27658        -1.84831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53546754     iterations=     8 aa    -0.380103        -1.32676        -2.18278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53546754     iterations=    15 aa     0.652122       -0.881947       -0.589654    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82051596     iterations=    15 aa    -0.989384         1.11432         2.46754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48407297     iterations=    18 aa    -0.709493        0.184798        -2.26986    
guidesymopt> BEST orientation guidesym value     -20.82051596     for aa     -2.064851965         1.747378218        -1.614912714     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3915597     RMS=    0.7990665918E-02
guidesymcheck> mean and sd:         0.4621828109        0.3783046748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8647043009        1.8647043009       -3.6948259750
guidesymcheck> mean and sd:         0.4347014895        0.3160708770 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40990 E=    -120.691129469381     steps=   66 RMS= 0.73831E-02 Markov E=    -120.391559680279     t=     2490.6
guidesymopt> initial guidesym value for identity orientation=    -20.45460296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64301562    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38529801     iterations=     7 aa      1.05190        -1.48567         1.25891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35279947     iterations=     7 aa     0.666351        0.612983        0.639261    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88165874     iterations=     9 aa     0.631242        0.850928        0.774226E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56517952     iterations=     8 aa     0.984482         1.07857       -0.287559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36464774     iterations=     8 aa    -0.531737         2.16428        -1.89484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73586519     iterations=    12 aa      2.46846       -0.592856E-01   -0.964921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60793255     iterations=    11 aa      1.59918       -0.394285       -0.210881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44465059     iterations=     9 aa     -1.45981        -1.94465        0.261411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64301562     iterations=    10 aa     -2.01081         1.02952        0.457447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56517952     iterations=    10 aa     0.270988        -1.78492         1.05212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61987389     iterations=    14 aa     -1.15275        -2.18548        -1.19649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55154794     iterations=     9 aa    -0.563504       -0.602122       -0.951461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64301562     iterations=    17 aa     0.906017       -0.333996        0.999162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56517952     iterations=     9 aa     0.392878         1.41836        0.478771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50065438     iterations=     9 aa      1.03402        0.698680       -0.137811E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61923464     iterations=    18 aa     0.354389       -0.984908       -0.886759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52351474     iterations=    12 aa     0.305192E-01     3.25527        0.286566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61923464     iterations=    20 aa     -1.08545         1.86035       -0.355754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64301562     iterations=     8 aa      1.05932        0.407141E-01     1.71254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56517952     iterations=     8 aa     -1.46170       -0.928189       -0.657764    
guidesymopt> BEST orientation guidesym value     -20.88165874     for aa     0.6312418524        0.8509283571        0.7742261555E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6911295     RMS=    0.7383059812E-02
guidesymcheck> mean and sd:         0.4688334291        0.3689604958 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4638761331        0.4092720817 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.8419130634        3.0428253691       -3.7492723620
      31        1.8685682703        3.0960087777       -3.4162837431
guidesymcheck> suggest replacing atom       31 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40991 E=     -119.5173241139 steps=   45 RMS= 0.70193E-02                               t=     2490.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40992 E=     -120.0069148658 steps=   72 RMS= 0.76599E-02                               t=     2490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40993 E=    -120.217007015098     steps=  109 RMS= 0.63971E-02 Markov E=    -120.691129469381     t=     2490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40994 E=    -120.691596399316     steps=   66 RMS= 0.52235E-02 Markov E=    -120.691129469381     t=     2490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40995 E=    -120.691270464122     steps=   62 RMS= 0.63658E-02 Markov E=    -120.691596399316     t=     2490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40996 E=    -120.742302359848     steps=  143 RMS= 0.53368E-02 Markov E=    -120.691270464122     t=     2491.0
guidesymopt> initial guidesym value for identity orientation=    -20.29025371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34973628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27700911     iterations=    12 aa    -0.189878        -1.12661       -0.658191    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59670050     iterations=    15 aa    -0.698919        0.374259        0.410954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35967945     iterations=     8 aa     0.945802        0.792419         2.05787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43580485     iterations=    11 aa      1.01024        -1.65893         1.62188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36573417     iterations=     9 aa     0.998520       -0.162622        0.930600E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17142313     iterations=    14 aa    -0.209858         1.99055        0.630987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44682033     iterations=    15 aa      1.23766       -0.232246        -1.26704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39899179     iterations=     8 aa     0.806495E-01   -0.130593        -2.20313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23405127     iterations=    10 aa    -0.795704        0.698814         2.82741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16820140     iterations=     7 aa      1.43308        0.125097       -0.385528E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65475795     iterations=    18 aa      2.33357        0.518174       -0.744867    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65475795     iterations=     9 aa      2.13165        0.948688       -0.552040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38022366     iterations=    22 aa    -0.969998        -1.22842         1.80885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65077815     iterations=    11 aa     -1.56193        0.850955         2.91809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39356400     iterations=    12 aa    -0.313932        -1.14735         1.13238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44682033     iterations=    10 aa     0.227929        -2.28459         1.36668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39356400     iterations=    10 aa     0.748775        -1.34299         2.42884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37323249     iterations=     9 aa    -0.497082E-01    0.158470        -1.88768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20780513     iterations=     9 aa    -0.580528         1.37251        0.574702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65077815     iterations=    12 aa     0.150008E-01     1.15560         1.15796    
guidesymopt> BEST orientation guidesym value     -20.65475795     for aa      2.333566214        0.5181739631       -0.7448670727     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7423024     RMS=    0.5336783411E-02
guidesymcheck> mean and sd:         0.4864893368        0.4402706410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.0659667714        2.0659667714       -3.8602789606
guidesymcheck> mean and sd:         0.4837723165        0.4390986703 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8857921277        2.2748509584       -3.0103937633
      43        2.0497864956        3.7819252824       -3.3853030600
guidesymcheck> suggest replacing atom       43 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40997 E=     -119.2770682640 steps=   47 RMS= 0.63879E-02                               t=     2491.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      40998 E=     -119.9910740834 steps=   67 RMS= 0.76601E-02                               t=     2491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      40999 E=    -118.993189392381     steps=   82 RMS= 0.75112E-02 Markov E=    -120.742302359848     t=     2491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41000 E=    -119.989832824572     steps=   66 RMS= 0.78408E-02 Markov E=    -120.742302359848     t=     2491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41001 E=    -121.005913288202     steps=   97 RMS= 0.76312E-02 Markov E=    -120.742302359848     t=     2491.2
guidesymopt> initial guidesym value for identity orientation=    -20.35342475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45859832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29349826     iterations=     6 aa      1.80616       -0.607357         1.27483    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77966498     iterations=    17 aa    -0.711741       -0.514554       -0.625443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01489214     iterations=     8 aa     0.213946       -0.712736        -2.41534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28124211     iterations=     8 aa      2.09576         1.76452        -1.15336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45859832     iterations=    19 aa     0.850918E-01    0.288279E-01    0.226557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61474167     iterations=    21 aa      2.10986        -1.09564        0.198845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34663082     iterations=    12 aa      1.64081        0.304988         2.66456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64299300     iterations=    17 aa     -1.77772        -1.07352       -0.440543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40950414     iterations=    12 aa     0.283095         1.52293        0.633069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45859832     iterations=    27 aa     -3.02952        0.408541       -0.466753E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18144315     iterations=     7 aa    -0.947162         1.83558        -1.65339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29349826     iterations=     7 aa     -1.32884        0.750736         1.13840    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77966498     iterations=    14 aa     0.631057         2.21500        0.346851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45859832     iterations=     7 aa     -2.82012        -1.17028        0.245263E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11872456     iterations=     9 aa     0.894614         1.30753        -1.03679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31092175     iterations=    17 aa      1.99683       -0.890192        -1.47504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14018690     iterations=    19 aa     -1.53155        0.400393        -2.33862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45859832     iterations=    14 aa      2.01086         2.50209       -0.905950E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64299300     iterations=     9 aa     0.622631        0.900562        0.120085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31092175     iterations=     7 aa      1.08746        -1.44192         2.42473    
guidesymopt> BEST orientation guidesym value     -20.77966498     for aa    -0.7117411487       -0.5145544901       -0.6254430927     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0059133     RMS=    0.7631186429E-02
guidesymcheck> mean and sd:         0.4723787789        0.4219540777 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.7564552488        1.7564552488       -3.3128695660
      28        1.8654490129        1.8654490129       -3.8188411885
guidesymcheck> suggest replacing atom       28 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41002 E=     -120.2569846183 steps=   38 RMS= 0.72696E-02                               t=     2491.3
guidesymcheck> suggest replacing atom       43 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41003 E=     -119.5923279621 steps=   62 RMS= 0.58439E-02                               t=     2491.3
guidesymcheck> mean and sd:         0.4839009059        0.4401446496 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2051944359        2.5760257075       -3.7818504934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41004 E=    -118.708296516044     steps=   80 RMS= 0.66267E-02 Markov E=    -121.005913288202     t=     2491.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41005 E=    -120.294126572998     steps=   86 RMS= 0.76089E-02 Markov E=    -121.005913288202     t=     2491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41006 E=    -120.591860422980     steps=   98 RMS= 0.44917E-02 Markov E=    -121.005913288202     t=     2491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41007 E=    -119.622760648676     steps=  187 RMS= 0.79041E-02 Markov E=    -121.005913288202     t=     2491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41008 E=    -119.432381659325     steps=  148 RMS= 0.57746E-02 Markov E=    -121.005913288202     t=     2491.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41009 E=    -119.893278719992     steps=  104 RMS= 0.67589E-02 Markov E=    -121.005913288202     t=     2491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41010 E=    -120.849398666769     steps=  101 RMS= 0.55446E-02 Markov E=    -121.005913288202     t=     2491.7
guidesymopt> initial guidesym value for identity orientation=    -20.12551470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48294506    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67016823     iterations=    13 aa     0.761197        0.780405       -0.140377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32343046     iterations=    13 aa    -0.239022E-01     2.57353        0.169854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45215142     iterations=    16 aa      2.20029       -0.871209        0.380967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20715050     iterations=    11 aa     0.317815         1.70624         1.64930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42069376     iterations=     8 aa     0.502486E-01    0.287585        -2.13437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58165543     iterations=     6 aa     0.909468        0.691332        0.221842    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66988264     iterations=    20 aa    -0.654552       -0.574949       -0.463049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53536090     iterations=    14 aa    -0.495753        0.861592       -0.269804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58165543     iterations=     8 aa     0.456441         1.13002         1.16870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36150678     iterations=    19 aa      1.86041         1.51073        0.161147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12948477     iterations=     6 aa    -0.205630       -0.542973        -1.98733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42069376     iterations=    17 aa      2.26540        -1.81427       -0.165118E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44295751     iterations=    14 aa      1.37619         1.29179         1.17207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29304721     iterations=     6 aa    -0.558519       -0.852143        -1.92272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53536090     iterations=    16 aa     -1.81872        -1.92653        -1.41641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31682932     iterations=     8 aa     0.142166         1.61630       -0.264360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42069376     iterations=     7 aa      2.80100       -0.814937        0.132465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24454543     iterations=    11 aa      1.33699        0.927685E-01     1.69449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44295751     iterations=     9 aa     -1.40903        0.761182E-01    0.151225E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53536090     iterations=    11 aa     0.342937        -2.18454       -0.586973    
guidesymopt> BEST orientation guidesym value     -20.67016823     for aa     0.7611971930        0.7804049478       -0.1403770472     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8493987     RMS=    0.5544550121E-02
guidesymcheck> mean and sd:         0.4834431702        0.3619319276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5053973661        0.4229564444 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.8500614999        2.6666843333       -3.8153259538
      15        1.8518976756        3.1609133704       -3.5676214336
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41011 E=     -120.7073423291 steps=   44 RMS= 0.75048E-02                               t=     2491.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41012 E=     -120.8481349909 steps=   46 RMS= 0.72879E-02                               t=     2491.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41013 E=    -120.387547722676     steps=  108 RMS= 0.72463E-02 Markov E=    -120.849398666769     t=     2491.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41014 E=    -120.879102637379     steps=   70 RMS= 0.79238E-02 Markov E=    -120.849398666769     t=     2491.9
guidesymopt> initial guidesym value for identity orientation=    -20.17671296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47953112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73394870     iterations=     9 aa     -2.10038        0.164624       -0.776743    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73394870     iterations=    14 aa      1.19972       -0.187352        -1.24006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21567865     iterations=     8 aa      1.52348        -1.30917       -0.294339E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45226839     iterations=    10 aa      2.11209        0.390579       -0.583206    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62205700     iterations=    17 aa     -1.90015         1.90905         1.19535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45226839     iterations=    14 aa     -1.70973         2.12219         1.57637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11786509     iterations=    13 aa    -0.295505       -0.477186        -2.26989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40960630     iterations=     9 aa     -2.79126         1.05190       -0.132034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51433412     iterations=    11 aa     -2.23020        0.667031        0.600754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45226839     iterations=    11 aa    -0.490324         2.33762         1.23509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22915881     iterations=     7 aa     -1.60586        0.569950        -2.49031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49028561     iterations=     8 aa     0.885379        0.231364        -1.11385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47953112     iterations=    16 aa      2.37728        0.413980       -0.276653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34669847     iterations=    14 aa    -0.453532        0.110457        -2.27473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51433412     iterations=    14 aa      2.42620         1.63849        -1.38267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26102335     iterations=     8 aa     0.481197         1.59564         1.53244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13554137     iterations=    15 aa      1.07031         2.43574         1.63855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50271613     iterations=    12 aa    -0.721769        0.360208        0.565935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51433412     iterations=    19 aa    -0.738433         2.16325       -0.400133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62205700     iterations=    13 aa     0.332997         2.29760        0.419988    
guidesymopt> BEST orientation guidesym value     -20.73394870     for aa     -2.100380485        0.1646240112       -0.7767430424     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8791026     RMS=    0.7923848675E-02
guidesymcheck> mean and sd:         0.4841195922        0.3783568160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.9229092275        1.9229092275       -3.5001671536
guidesymcheck> mean and sd:         0.4845628328        0.3729371298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7534971466        2.8160446923       -3.6171983816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41015 E=    -120.878038298902     steps=   99 RMS= 0.64200E-02 Markov E=    -120.879102637379     t=     2492.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41016 E=    -119.285520699952     steps=  113 RMS= 0.51870E-02 Markov E=    -120.878038298902     t=     2492.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41017 E=    -120.380638601237     steps=  148 RMS= 0.59950E-02 Markov E=    -120.878038298902     t=     2492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41018 E=    -119.721378821090     steps=  111 RMS= 0.63320E-02 Markov E=    -120.878038298902     t=     2492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41019 E=    -118.923796235056     steps=  100 RMS= 0.52087E-02 Markov E=    -120.878038298902     t=     2492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41020 E=    -120.112689601295     steps=  119 RMS= 0.63872E-02 Markov E=    -120.878038298902     t=     2492.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41021 E=    -119.881249912908     steps=   73 RMS= 0.69207E-02 Markov E=    -120.878038298902     t=     2492.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41022 E=    -119.780849519016     steps=   94 RMS= 0.64268E-02 Markov E=    -120.878038298902     t=     2492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41023 E=    -120.061425093830     steps=  101 RMS= 0.78916E-02 Markov E=    -120.878038298902     t=     2492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41024 E=    -119.825535502219     steps=   69 RMS= 0.73392E-02 Markov E=    -120.878038298902     t=     2492.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41025 E=    -119.943070702546     steps=   65 RMS= 0.70096E-02 Markov E=    -120.878038298902     t=     2492.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41026 E=    -120.448443010908     steps=   60 RMS= 0.75551E-02 Markov E=    -120.878038298902     t=     2492.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41027 E=    -119.127979235661     steps=  109 RMS= 0.60813E-02 Markov E=    -120.878038298902     t=     2492.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41028 E=    -119.535138324930     steps=  108 RMS= 0.70541E-02 Markov E=    -120.878038298902     t=     2492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41029 E=    -121.020479688125     steps=  119 RMS= 0.73004E-02 Markov E=    -120.878038298902     t=     2492.8
guidesymopt> initial guidesym value for identity orientation=    -20.21124924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22070233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34816665     iterations=    16 aa     0.521353         1.06668        -1.63008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12594713     iterations=     8 aa     0.443757        -1.64068        -1.03809    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17896678     iterations=     9 aa      2.39093         1.16911         1.10573    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43089034     iterations=     8 aa    -0.688219       -0.261556       -0.152580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23340019     iterations=    13 aa      1.85198        0.681993E-02     2.28602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10539794     iterations=    11 aa     -1.26471       -0.391497        -1.41244    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43089034     iterations=     8 aa    -0.610655         2.72446         1.04915    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43089034     iterations=    14 aa     0.986603E-01   -0.944298         2.32407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24361047     iterations=     9 aa     0.147100         1.66381       -0.455146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07864704     iterations=     7 aa      1.80183        0.156209        -1.98357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23896465     iterations=    17 aa      2.70773        -1.47685        0.271427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28421848     iterations=    13 aa      1.19849        0.925137        -2.86883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18687663     iterations=    11 aa    -0.616077         2.08399        -1.31835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31038876     iterations=    10 aa    -0.518223        -2.04966        -1.07384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34816665     iterations=    12 aa     0.961607E-01     1.08708       -0.980265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31082125     iterations=    11 aa     -1.33043        0.259918       -0.101327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39687277     iterations=     9 aa      1.04265       -0.620107E-01     1.52201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31082125     iterations=    11 aa    -0.735806         1.35702        -1.55101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26759221     iterations=     7 aa      1.01105        0.403559        -1.28253    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52960546     iterations=     7 aa     -2.00335        0.504569       -0.928893    
guidesymopt> BEST orientation guidesym value     -20.52960546     for aa     -2.003350013        0.5045693476       -0.9288928861     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0204797     RMS=    0.7300362443E-02
guidesymcheck> mean and sd:         0.5041488528        0.4774687996 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.9501772251        1.9501772251       -3.7155840603
      58        2.4486216997        2.4486216997       -3.8328687979
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41030 E=     -119.6092762216 steps=   83 RMS= 0.74345E-02                               t=     2492.9
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41031 E=     -119.3751027182 steps=   74 RMS= 0.74259E-02                               t=     2492.9
guidesymcheck> mean and sd:         0.5201372943        0.4830725069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2525153126        4.7011370123       -3.6284927152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41032 E=    -119.751897417134     steps=  105 RMS= 0.60967E-02 Markov E=    -121.020479688125     t=     2493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41033 E=    -120.544305142978     steps=   77 RMS= 0.64418E-02 Markov E=    -121.020479688125     t=     2493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41034 E=    -120.586847674477     steps=   96 RMS= 0.78607E-02 Markov E=    -121.020479688125     t=     2493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41035 E=    -119.523957950130     steps=   86 RMS= 0.79140E-02 Markov E=    -121.020479688125     t=     2493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41036 E=    -119.680771329339     steps=   84 RMS= 0.55045E-02 Markov E=    -121.020479688125     t=     2493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41037 E=    -121.020214247175     steps=   84 RMS= 0.67523E-02 Markov E=    -121.020479688125     t=     2493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41038 E=    -120.721131545343     steps=   93 RMS= 0.76550E-02 Markov E=    -121.020214247175     t=     2493.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41039 E=    -119.903781093988     steps=   99 RMS= 0.58120E-02 Markov E=    -121.020214247175     t=     2493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41040 E=    -120.167421328184     steps=  114 RMS= 0.66812E-02 Markov E=    -121.020214247175     t=     2493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41041 E=    -120.590368057499     steps=   82 RMS= 0.68396E-02 Markov E=    -121.020214247175     t=     2493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41042 E=    -120.629396581830     steps=   87 RMS= 0.64510E-02 Markov E=    -121.020214247175     t=     2493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41043 E=    -121.002798980213     steps=   93 RMS= 0.57401E-02 Markov E=    -121.020214247175     t=     2493.6
guidesymopt> initial guidesym value for identity orientation=    -19.87915443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23059146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87916045     iterations=     9 aa     -2.47319         1.40227        0.834864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00281135     iterations=     7 aa     -2.41669       -0.569401         1.79394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05295661     iterations=     7 aa      1.17402       -0.932813         1.34892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61819586     iterations=     8 aa    -0.908376        0.970118         1.60770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13780603     iterations=    27 aa    -0.622372        0.845406        0.301277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84113534     iterations=    14 aa     0.419991        -1.68298        0.691243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00281135     iterations=     6 aa      1.94117         1.25868        -1.61150    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.40241288     iterations=    25 aa      1.49940        -2.22376         1.70864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11460292     iterations=    11 aa     -3.09685       -0.577338        -1.34451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13780603     iterations=    12 aa     0.151643        -2.12717       -0.475414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94502993     iterations=    14 aa      2.73778        0.233749E-01   -0.247814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17775533     iterations=    13 aa     -1.53470         2.47703        0.629086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32129591     iterations=    14 aa      1.17650        0.667257E-01    -1.33364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06389438     iterations=     7 aa      2.22809       -0.470853       -0.924341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32129591     iterations=    11 aa     -2.23919        0.837165        -1.31535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93576360     iterations=    14 aa     -1.86682       -0.350977        0.267878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79316733     iterations=    14 aa    -0.106031         2.17107        0.448959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28080295     iterations=    24 aa     0.525306       -0.759267       -0.530446E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12216935     iterations=    11 aa     0.329069         1.98397        0.989843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12216935     iterations=    13 aa     -1.35246        0.291628E-01    -1.17671    
guidesymopt> BEST orientation guidesym value     -20.40241288     for aa      1.499404232        -2.223759860         1.708640109     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0027990     RMS=    0.5740068391E-02
guidesymcheck> mean and sd:         0.4766320443        0.3864063246 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5291273385        0.4535388213 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41044 E=    -120.593938296628     steps=   79 RMS= 0.73660E-02 Markov E=    -121.002798980213     t=     2493.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41045 E=    -120.305634154939     steps=   64 RMS= 0.71786E-02 Markov E=    -121.002798980213     t=     2493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41046 E=    -121.002803745455     steps=   74 RMS= 0.58800E-02 Markov E=    -121.002798980213     t=     2493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41047 E=    -120.017151188777     steps=  133 RMS= 0.77107E-02 Markov E=    -121.002803745455     t=     2493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41048 E=    -120.437625166918     steps=  130 RMS= 0.55396E-02 Markov E=    -121.002803745455     t=     2493.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41049 E=    -119.850355839105     steps=  138 RMS= 0.58121E-02 Markov E=    -121.002803745455     t=     2493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41050 E=    -119.972610947124     steps=  119 RMS= 0.73904E-02 Markov E=    -121.002803745455     t=     2494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41051 E=    -120.405845573718     steps=   99 RMS= 0.79450E-02 Markov E=    -121.002803745455     t=     2494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41052 E=    -119.354922992900     steps=  143 RMS= 0.70851E-02 Markov E=    -121.002803745455     t=     2494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41053 E=    -120.808715411670     steps=  110 RMS= 0.66034E-02 Markov E=    -121.002803745455     t=     2494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41054 E=    -119.745740240571     steps=   99 RMS= 0.78271E-02 Markov E=    -121.002803745455     t=     2494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41055 E=    -121.002674955090     steps=   90 RMS= 0.65261E-02 Markov E=    -121.002803745455     t=     2494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41056 E=    -120.197014058300     steps=  224 RMS= 0.68106E-02 Markov E=    -121.002674955090     t=     2494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41057 E=    -121.030313426619     steps=   92 RMS= 0.48599E-02 Markov E=    -121.002674955090     t=     2494.5
guidesymopt> initial guidesym value for identity orientation=    -20.01406322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34789354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14232586     iterations=     8 aa      2.20274       -0.590937        0.214512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25704064     iterations=    19 aa      2.01283       -0.888788        -1.38483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23838688     iterations=    16 aa     0.215342        0.191179        0.881013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98021663     iterations=    12 aa    -0.124854       -0.377386        0.681729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98021663     iterations=    12 aa      2.83153        0.273894       -0.406487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32305925     iterations=     7 aa     -1.11993       -0.219134         2.19786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08220602     iterations=    14 aa     -1.23018        0.469583       -0.233104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25704064     iterations=    29 aa     0.440288         1.96627        0.894938    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51674999     iterations=     9 aa     -1.34792        -1.44973        0.363755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22094405     iterations=    10 aa     -2.24971        0.171313        0.871573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27453841     iterations=     9 aa    -0.464488E-01    0.719647         1.93395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13462111     iterations=     8 aa     0.794888        -1.00548       -0.877880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14232586     iterations=     9 aa      1.54053        -1.71050       -0.388596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19682872     iterations=     8 aa     -1.86899         1.33686        0.830854    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51674999     iterations=     7 aa     0.711480        -2.30100         1.56474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08071567     iterations=    16 aa      1.14133        -1.39809         1.18357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09039300     iterations=    11 aa     0.339562E-01     2.32777       -0.430338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92797903     iterations=    20 aa    -0.358767         1.58947       -0.852439E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17463421     iterations=    25 aa    -0.187345         2.38817       -0.778837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83395847     iterations=     6 aa    -0.546872        0.211775         1.97528    
guidesymopt> BEST orientation guidesym value     -20.51674999     for aa     0.7114797236        -2.300998922         1.564735613     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0303134     RMS=    0.4859898729E-02
guidesymcheck> mean and sd:         0.4643397885        0.3278570015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4628267243        1.4628267243       -3.6207182167
guidesymcheck> mean and sd:         0.4945442195        0.3813419091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8201079313        3.1512591908       -3.5689547484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41058 E=    -121.028318480106     steps=   46 RMS= 0.78020E-02 Markov E=    -121.030313426619     t=     2494.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41059 E=    -121.029238002148     steps=   53 RMS= 0.74605E-02 Markov E=    -121.028318480106     t=     2494.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41060 E=    -120.716363621326     steps=   94 RMS= 0.73262E-02 Markov E=    -121.029238002148     t=     2494.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41061 E=    -120.557021573091     steps=   73 RMS= 0.73449E-02 Markov E=    -121.029238002148     t=     2494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41062 E=    -120.098879067848     steps=   94 RMS= 0.78909E-02 Markov E=    -121.029238002148     t=     2494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41063 E=    -119.154181535338     steps=   72 RMS= 0.77263E-02 Markov E=    -121.029238002148     t=     2494.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41064 E=    -120.944137624418     steps=  101 RMS= 0.64568E-02 Markov E=    -121.029238002148     t=     2494.8
guidesymopt> initial guidesym value for identity orientation=    -20.05330164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27550403    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30621455     iterations=    16 aa      2.54994       -0.383726E-02    0.897354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99102933     iterations=    15 aa     0.231883         2.81251        0.259048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08408899     iterations=     8 aa    -0.221399       -0.812316        -2.12017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04996119     iterations=    10 aa      1.65948       -0.233120       -0.979711E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11244418     iterations=    12 aa     0.562701         1.73244         1.92091    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39155403     iterations=    12 aa     0.943180        -1.10571         2.40950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32860341     iterations=    17 aa     -1.35518         1.66317       -0.753005E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32860341     iterations=    15 aa     -1.84977        -2.18799         1.54859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95100915     iterations=    13 aa     0.914293         1.54808       -0.885500    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.39155403     iterations=    22 aa     -1.28596        0.696338        -2.43048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30306703     iterations=     7 aa     -2.27125       -0.400264       -0.757987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30621455     iterations=     9 aa    -0.971718       -0.113962         2.05534    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.46611697     iterations=    12 aa     0.271327         1.22449         1.27904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28518239     iterations=    12 aa     0.526302         1.95209        -1.19231    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46611697     iterations=    13 aa     -1.96694       -0.463903       -0.504917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05248597     iterations=     8 aa     -2.20842        -1.08513       -0.247088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30621455     iterations=    19 aa      2.05945        -1.20097        0.442501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30306703     iterations=    11 aa      1.37118        -2.17764         1.25499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39155403     iterations=     7 aa    -0.359382        -1.02720        0.608048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39668536     iterations=     8 aa    -0.294153        0.949648       -0.428356    
guidesymopt> BEST orientation guidesym value     -20.46611697     for aa     -1.966940719       -0.4639026202       -0.5049167849     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9441376     RMS=    0.6456839417E-02
guidesymcheck> mean and sd:         0.4661329249        0.2970211043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4575477422        1.4575477422       -3.5960366099
guidesymcheck> mean and sd:         0.4810128501        0.3260294433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5891281210        3.0466758632       -3.5960366099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41065 E=    -119.993083930189     steps=  104 RMS= 0.63463E-02 Markov E=    -120.944137624418     t=     2494.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41066 E=    -119.409565477133     steps=  109 RMS= 0.54168E-02 Markov E=    -120.944137624418     t=     2495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41067 E=    -119.444511670741     steps=   89 RMS= 0.75555E-02 Markov E=    -120.944137624418     t=     2495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41068 E=    -120.565464878453     steps=  103 RMS= 0.75348E-02 Markov E=    -120.944137624418     t=     2495.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41069 E=    -120.531181824013     steps=  163 RMS= 0.76210E-02 Markov E=    -120.944137624418     t=     2495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41070 E=    -120.944433945974     steps=   49 RMS= 0.71185E-02 Markov E=    -120.944137624418     t=     2495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41071 E=    -120.582283054044     steps=  133 RMS= 0.73435E-02 Markov E=    -120.944433945974     t=     2495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41072 E=    -119.821943627105     steps=   98 RMS= 0.70625E-02 Markov E=    -120.944433945974     t=     2495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41073 E=    -119.032813684615     steps=  226 RMS= 0.52616E-02 Markov E=    -120.944433945974     t=     2495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41074 E=    -120.075152049544     steps=  107 RMS= 0.76141E-02 Markov E=    -120.944433945974     t=     2495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41075 E=    -119.890265214557     steps=   89 RMS= 0.68471E-02 Markov E=    -120.944433945974     t=     2495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41076 E=    -119.689840700890     steps=   83 RMS= 0.79242E-02 Markov E=    -120.944433945974     t=     2495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41077 E=    -119.246630029972     steps=   71 RMS= 0.76766E-02 Markov E=    -120.944433945974     t=     2495.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41078 E=    -119.713365891881     steps=   69 RMS= 0.60538E-02 Markov E=    -120.944433945974     t=     2495.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41079 E=    -119.573158777549     steps=  102 RMS= 0.79012E-02 Markov E=    -120.944433945974     t=     2495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41080 E=    -120.468920362630     steps=   99 RMS= 0.70291E-02 Markov E=    -120.944433945974     t=     2495.8
guidesymopt> initial guidesym value for identity orientation=    -19.84551638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31159831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97150406     iterations=    10 aa     -1.08567        -2.23178        0.760022    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31159831     iterations=    18 aa      1.03656         1.79760        0.279371    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31159831     iterations=    17 aa     -1.02577       -0.422758       -0.772750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88599208     iterations=     8 aa      1.75202       -0.288672E-01    0.506959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97692113     iterations=     9 aa      1.95546       -0.226165        -1.39610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21909310     iterations=    15 aa     -1.56575        -2.18968       -0.951338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15012864     iterations=     9 aa     0.404909         2.31858       -0.893090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90966085     iterations=    11 aa    -0.389598E-02     2.65930       -0.690129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72866748     iterations=     9 aa      1.21365         1.12260        -1.93960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93463333     iterations=     7 aa      1.58641         1.02200        -1.51931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74647679     iterations=    16 aa     -2.11641        0.469910        -1.95940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96335986     iterations=     9 aa     -1.10738         2.43976        0.855373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14757340     iterations=    16 aa     0.795210E-01    0.191187        -1.94003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22078416     iterations=    11 aa    -0.900832        0.577700E-02     1.42844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22078416     iterations=     9 aa    -0.894826       -0.804285         2.75979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15012864     iterations=    22 aa    -0.300501        -1.04932        -1.71711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75304802     iterations=     8 aa     0.133269         1.20214       -0.146360E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22772262     iterations=     8 aa    -0.321161        -2.45221       -0.712662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15012864     iterations=     8 aa    -0.630816E-01    -1.02737        -1.32515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97692113     iterations=    15 aa      1.88175        0.126804        -1.15552    
guidesymopt> BEST orientation guidesym value     -20.31159831     for aa      1.036557107         1.797604658        0.2793711643     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4689204     RMS=    0.7029143757E-02
guidesymcheck> mean and sd:         0.5011513385        0.3421358273 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5874962499        1.5874962499       -3.5493879339
guidesymcheck> mean and sd:         0.4911500770        0.3138738829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41081 E=    -119.293752534919     steps=  140 RMS= 0.56721E-02 Markov E=    -120.468920362630     t=     2495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41082 E=    -119.258225266484     steps=  114 RMS= 0.77556E-02 Markov E=    -120.468920362630     t=     2496.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41083 E=    -119.373476045262     steps=  161 RMS= 0.74141E-02 Markov E=    -120.468920362630     t=     2496.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41084 E=    -120.477997250642     steps=   89 RMS= 0.76690E-02 Markov E=    -120.468920362630     t=     2496.1
guidesymopt> initial guidesym value for identity orientation=    -19.74477644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14937965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89860769     iterations=    13 aa     0.256435       -0.796283        -1.39424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60839933     iterations=     8 aa      2.26074        0.355805         1.88660    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30694117     iterations=    16 aa     -1.23158        0.504134        -2.09936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87485441     iterations=    16 aa     -1.48060         2.65596        0.135917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88482858     iterations=    13 aa      1.35985       -0.503625       -0.605608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00668850     iterations=     7 aa      2.35932        -1.84970        0.559170E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88771700     iterations=    10 aa    -0.569911         1.46002        -1.35302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03496250     iterations=     8 aa    -0.193543E-01   -0.752154         1.17400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93580441     iterations=    14 aa      1.85137        -2.15546        0.905861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90777042     iterations=    13 aa     -1.64263         1.06721       -0.289540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05406764     iterations=    10 aa     -1.92263        0.562999        0.921092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14937965     iterations=    18 aa     -2.05274        -1.95329         1.44031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94901884     iterations=     8 aa     0.728032        -1.58223         1.84215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83589815     iterations=    12 aa    -0.958452        -1.42042         2.29398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05114241     iterations=    12 aa    -0.758938        -2.16112        0.290494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11276148     iterations=     8 aa     0.409925         1.20478         1.20118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23365660     iterations=    17 aa     0.415985        0.883909        -2.04599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03362965     iterations=    39 aa     0.277784        -1.64740        0.393967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94976694     iterations=     7 aa      1.82214         1.02425        0.756525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25071911     iterations=    16 aa    -0.907531       -0.830315         2.76768    
guidesymopt> BEST orientation guidesym value     -20.30694117     for aa     -1.231584559        0.5041338639        -2.099355769     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4779973     RMS=    0.7668998370E-02
guidesymcheck> mean and sd:         0.4726158355        0.3053108502 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4819889530        0.3463387212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7955535729        3.0473775456       -3.3952440146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41085 E=    -119.077697990079     steps=  136 RMS= 0.66953E-02 Markov E=    -120.477997250642     t=     2496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41086 E=    -119.797180347324     steps=   86 RMS= 0.62908E-02 Markov E=    -120.477997250642     t=     2496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41087 E=    -119.867220080282     steps=  123 RMS= 0.68736E-02 Markov E=    -120.477997250642     t=     2496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41088 E=    -120.244012586942     steps=   87 RMS= 0.72221E-02 Markov E=    -120.477997250642     t=     2496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41089 E=    -120.288936412109     steps=  111 RMS= 0.74501E-02 Markov E=    -120.477997250642     t=     2496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41090 E=    -119.144778101192     steps=   71 RMS= 0.62054E-02 Markov E=    -120.477997250642     t=     2496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41091 E=    -120.479651477603     steps=  100 RMS= 0.73235E-02 Markov E=    -120.477997250642     t=     2496.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41092 E=    -120.662570763404     steps=   72 RMS= 0.65788E-02 Markov E=    -120.479651477603     t=     2496.6
guidesymopt> initial guidesym value for identity orientation=    -19.86482788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45244564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85050269     iterations=    12 aa      1.94786        0.320769        -2.25533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94944790     iterations=     8 aa      2.12278        -1.32946         1.78267    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04146582     iterations=     7 aa      1.40935         1.87426        0.436221    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45244564     iterations=    11 aa     -1.13336       -0.286441       -0.693086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96437253     iterations=     8 aa     0.645172        0.563103        0.925835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05115798     iterations=     9 aa     -2.53026       -0.691264       -0.473735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94923091     iterations=    15 aa     0.358374        -1.56044        0.509081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18054016     iterations=     9 aa     0.385240E-01     2.36910       -0.733593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40765177     iterations=     9 aa    -0.661463        0.516062        0.198121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71360179     iterations=     6 aa     0.700155E-01    0.788739       -0.179718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40765177     iterations=    10 aa      1.94045        -1.25732        0.197282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10826636     iterations=    15 aa     -1.36188         1.61482        0.685593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24889285     iterations=    10 aa     0.101879        0.178009        -2.47378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05115798     iterations=    10 aa      3.42678        0.964927E-01    0.801385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94923091     iterations=    11 aa     -1.79856       -0.597426        -1.71730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40765177     iterations=    23 aa      2.46359        0.442817        0.903362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71360179     iterations=    11 aa      1.94509        -1.59809        0.807501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82536169     iterations=     9 aa    -0.131694        -1.40537       -0.361573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85050269     iterations=     6 aa     0.216368         1.42685       -0.358117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20584022     iterations=    10 aa      1.96814        -1.86584         1.45103    
guidesymopt> BEST orientation guidesym value     -20.45244564     for aa     -1.133361041       -0.2864411193       -0.6930861484     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6625708     RMS=    0.6578801625E-02
guidesymcheck> mean and sd:         0.5093211119        0.3942492517 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4957523304        0.3914134833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1628292383        3.1085034605       -3.3846115213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41093 E=    -119.714002965534     steps=   91 RMS= 0.79216E-02 Markov E=    -120.662570763404     t=     2496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41094 E=    -119.762829714774     steps=  128 RMS= 0.79687E-02 Markov E=    -120.662570763404     t=     2496.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41095 E=    -119.657409804907     steps=  162 RMS= 0.55192E-02 Markov E=    -120.662570763404     t=     2496.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41096 E=    -120.663786794949     steps=   75 RMS= 0.66487E-02 Markov E=    -120.662570763404     t=     2496.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41097 E=    -119.576599621227     steps=   78 RMS= 0.73491E-02 Markov E=    -120.663786794949     t=     2497.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41098 E=    -118.991233414204     steps=  127 RMS= 0.68940E-02 Markov E=    -120.663786794949     t=     2497.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41099 E=    -120.132127358176     steps=   97 RMS= 0.68751E-02 Markov E=    -120.663786794949     t=     2497.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41100 E=    -120.513085152493     steps=  126 RMS= 0.58383E-02 Markov E=    -120.663786794949     t=     2497.2
guidesymopt> initial guidesym value for identity orientation=    -19.84988302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45850267    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60548739     iterations=    15 aa    -0.393717        0.804875       -0.620089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12074446     iterations=    12 aa      2.39376       -0.591057       -0.230431    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60548739     iterations=    14 aa      1.90908         2.17135         1.35938    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60548739     iterations=     8 aa    -0.948638        -2.39140        -1.11339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87636587     iterations=    10 aa     0.102062         1.80353        -2.38411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01733368     iterations=    21 aa     0.819483         1.62784         1.60644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07592620     iterations=    16 aa     -3.02736         1.27753        0.699768E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60548739     iterations=    17 aa    -0.711542        0.523890        0.278635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31583926     iterations=    12 aa    -0.567891       -0.421685       -0.460148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07592620     iterations=    17 aa    -0.120948       -0.126162         1.83746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22617268     iterations=    24 aa     -1.76752       -0.774700       -0.193899    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61479215     iterations=    13 aa     0.231979        -1.28743         1.84808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90561256     iterations=    10 aa     -2.61921       -0.154304        0.795056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91830202     iterations=     8 aa      1.36969        0.251307        -2.13973    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61479215     iterations=    12 aa    -0.674435       -0.880085        0.388910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01733368     iterations=     7 aa      1.19905         1.17419         1.13048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01733368     iterations=     9 aa     0.666507         1.76146         1.74855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07027699     iterations=    19 aa    -0.694150         2.81531        0.430983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91830202     iterations=    10 aa      2.23434        -1.04108         1.45375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32168779     iterations=    10 aa      1.32584        0.399154         1.85880    
guidesymopt> BEST orientation guidesym value     -20.61479215     for aa     0.2319793965        -1.287429985         1.848080141     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5130852     RMS=    0.5838268607E-02
guidesymcheck> mean and sd:         0.4856338091        0.3952565142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6980264164        1.6980264164       -3.2399193816
guidesymcheck> mean and sd:         0.4651677789        0.3687766689 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41101 E=    -120.211940376342     steps=   57 RMS= 0.67767E-02 Markov E=    -120.513085152493     t=     2497.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41102 E=    -120.442287034330     steps=  160 RMS= 0.61873E-02 Markov E=    -120.513085152493     t=     2497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41103 E=    -119.368591405345     steps=  150 RMS= 0.70879E-02 Markov E=    -120.513085152493     t=     2497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41104 E=    -120.066888597933     steps=   69 RMS= 0.58293E-02 Markov E=    -120.513085152493     t=     2497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41105 E=    -119.872082354233     steps=  125 RMS= 0.66146E-02 Markov E=    -120.513085152493     t=     2497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41106 E=    -120.586510009715     steps=   96 RMS= 0.74898E-02 Markov E=    -120.513085152493     t=     2497.6
guidesymopt> initial guidesym value for identity orientation=    -20.35437221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41216574    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08799217     iterations=     7 aa     -1.16495        0.215049         1.41323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79384645     iterations=    17 aa     -1.15132        0.626354        -2.02441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75542991     iterations=    12 aa    -0.727052        0.960700         2.35938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48157354     iterations=    17 aa    -0.165315        0.717198E-01   -0.140964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67963228     iterations=     9 aa    -0.706117       -0.382624       -0.565319E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59531946     iterations=    17 aa      1.47845         2.30778         1.12499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79384645     iterations=    10 aa      1.48842         1.45347        0.156624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50406563     iterations=    18 aa     0.462928         1.59910       -0.529822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18827524     iterations=     8 aa     0.326056        0.964123       -0.598087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16883147     iterations=     7 aa     -1.41332         1.26765        -1.75902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40235418     iterations=    13 aa    -0.211292         1.42804        0.396949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48157354     iterations=     8 aa      2.97026       -0.103259E-01    0.881983E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90596193     iterations=     8 aa    -0.912009        0.346871        0.756872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34228856     iterations=    15 aa     0.202040         2.87385        0.440159E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34228856     iterations=    11 aa    -0.331732       -0.611031E-01    -2.38746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80173719     iterations=     9 aa      1.37563       -0.392338        -1.43724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59471854     iterations=     5 aa     -2.09205       -0.489553        0.106702E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75542991     iterations=    10 aa     0.904410        0.329311        -1.06287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75542991     iterations=    12 aa    -0.895403        0.914459         2.57572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79384645     iterations=    13 aa      2.10805        0.324258       -0.594564    
guidesymopt> BEST orientation guidesym value     -21.08799217     for aa     -1.164949028        0.2150490825         1.413228874     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5865100     RMS=    0.7489765593E-02
guidesymcheck> mean and sd:         0.5212856976        0.4960942221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.6575875837        2.6575875837       -3.6500341726
guidesymcheck> mean and sd:         0.4811069749        0.4080246471 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.7150977472        4.3726853309       -3.6500341726
      28        1.7285777645        3.0147303159       -3.9674832660
guidesymcheck> suggest replacing atom       28 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41107 E=     -120.2186774594 steps=  102 RMS= 0.77536E-02                               t=     2497.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41108 E=     -119.6715691589 steps=  102 RMS= 0.74046E-02                               t=     2497.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41109 E=    -119.280045521774     steps=  107 RMS= 0.45113E-02 Markov E=    -120.586510009715     t=     2497.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41110 E=    -120.819142482277     steps=   57 RMS= 0.39892E-02 Markov E=    -120.586510009715     t=     2497.8
guidesymopt> initial guidesym value for identity orientation=    -20.14139355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42961942    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42961942     iterations=    12 aa     0.605768       -0.766272       -0.314967E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33622962     iterations=    10 aa     0.244533         2.79598       -0.644570    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50657035     iterations=    10 aa     0.241677        -2.14526         1.45549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50657035     iterations=    11 aa    -0.302324        -2.00299         1.14469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19023125     iterations=    17 aa      3.01214        -1.16955        0.977086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33622962     iterations=    12 aa     -1.91514         1.79358       -0.931148E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23104624     iterations=    10 aa     0.598642E-01   -0.785753E-01   -0.569463    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50440283     iterations=    11 aa     0.830432       -0.797335E-01     1.47368    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51015423     iterations=     6 aa    -0.623242       -0.490286        0.334762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01292421     iterations=     4 aa      1.20593        0.483814        -2.43997    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03289236     iterations=    10 aa    -0.776921        -2.14626        -1.08684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27383646     iterations=     9 aa      1.34580         1.69485        0.675310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28210283     iterations=    20 aa      1.98298        0.759112        -1.53242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44422716     iterations=     7 aa     0.132722         2.22119        -1.06818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72924443     iterations=    18 aa      1.71366        -1.33820        0.108227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27346215     iterations=     8 aa    -0.104214        -2.56499         1.31726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15919580     iterations=    20 aa     -1.73658        0.635341         2.03453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44501399     iterations=    12 aa     -1.63648       -0.509052        0.357879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21148175     iterations=     7 aa    -0.658882        0.451276         2.91814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30671093     iterations=    13 aa     0.996376        -1.07410         2.17010    
guidesymopt> BEST orientation guidesym value     -21.03289236     for aa    -0.7769209993        -2.146261246        -1.086844431     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8191425     RMS=    0.3989189581E-02
guidesymcheck> mean and sd:         0.4887176059        0.4657017821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.2571523064        2.2571523064       -3.7130288492
guidesymcheck> mean and sd:         0.5087127619        0.5446729730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        3.2012543019        5.4584066083       -3.7130288492
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41111 E=    -120.670453341493     steps=   80 RMS= 0.65585E-02 Markov E=    -120.819142482277     t=     2497.9
guidesymopt> initial guidesym value for identity orientation=    -19.84392036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28457816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92814724     iterations=     7 aa     0.849082         1.63534       -0.273050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07170556     iterations=     9 aa     -2.37459         1.38469        -1.31176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92829485     iterations=     8 aa    -0.998173        -1.33557        -1.08562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13576842     iterations=     9 aa     -1.17384        -1.44935         1.15223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12347977     iterations=    16 aa      1.92890        -1.63101       -0.504742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89160378     iterations=    12 aa     0.599345       -0.365660        -2.68914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98730658     iterations=     9 aa    -0.100786E-01     2.60213        0.573250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08536932     iterations=    15 aa    -0.152372         2.63182         1.05999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22027856     iterations=     7 aa      1.75460         1.98156        -1.65305    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61598011     iterations=    14 aa      1.79083        -1.24210        0.112707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13576842     iterations=    10 aa    -0.422731        -2.08536         1.75982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07170556     iterations=     8 aa     -2.32512       -0.455393       -0.765919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89885837     iterations=    25 aa    -0.184622         2.07884        0.757780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98674353     iterations=    12 aa     0.280986         1.13210         2.05245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98730658     iterations=     7 aa    -0.316276E-01   -0.691054         1.29988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07170556     iterations=     8 aa     0.832932        0.409061       -0.884717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99296039     iterations=     8 aa     -2.38714         1.85413       -0.146927E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05078982     iterations=    17 aa     0.923894        0.464233         2.69605    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61598011     iterations=     7 aa    -0.652505        -2.39304        -1.17502    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61598011     iterations=    23 aa     -1.05909       -0.793099E-01     1.42726    
guidesymopt> BEST orientation guidesym value     -20.61598011     for aa     -1.059090842       -0.7930991318E-01     1.427255341     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6704533     RMS=    0.6558534841E-02
guidesymcheck> mean and sd:         0.4987842821        0.3522921063 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6443297548        1.6443297548       -3.4960295418
guidesymcheck> mean and sd:         0.5296158617        0.3934119406 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41112 E=    -120.365204598669     steps=  104 RMS= 0.47485E-02 Markov E=    -120.670453341493     t=     2498.0
guidesymopt> initial guidesym value for identity orientation=    -19.82442859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97205112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90367128     iterations=    12 aa     -1.14962        -1.01347        -1.09446    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.97205112     iterations=     9 aa    -0.258137        0.659751        -1.73939    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18803367     iterations=    10 aa     -1.56441        0.845076       -0.804371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80320571     iterations=    27 aa     -1.24629        -2.45710       -0.496406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00974226     iterations=    10 aa    -0.518672       -0.655073         1.93228    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39544775     iterations=    12 aa    -0.772457       -0.738893        0.360292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18803367     iterations=     8 aa      1.40452        0.304153        0.265780    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58883669     iterations=    28 aa    -0.831434        0.673576        0.556639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07837180     iterations=    12 aa     0.199398        0.887520        0.858153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16182269     iterations=    10 aa     -1.41513        -1.51728        0.247994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85566959     iterations=    12 aa      1.93958       -0.403465         1.93473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85566959     iterations=    13 aa     -1.93493        0.454251         1.88352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25144681     iterations=    14 aa    -0.508023        -1.08891         1.55747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95257010     iterations=     7 aa     0.162412         1.39536        0.152012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90367128     iterations=    15 aa     0.167161        -1.44380        0.475238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90367128     iterations=    13 aa     0.352942        -1.42919        0.681739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63869409     iterations=     8 aa      2.25206         1.01262        -1.87899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82675020     iterations=     8 aa      1.97103        0.250677        0.323832    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81750636     iterations=     9 aa      1.11045       -0.637023         2.28404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39544775     iterations=    12 aa      1.39303         1.56773        0.341122    
guidesymopt> BEST orientation guidesym value     -20.58883669     for aa    -0.8314335254        0.6735761356        0.5566388074     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3652046     RMS=    0.4748479168E-02
guidesymcheck> mean and sd:         0.5100489402        0.5042248855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.8988904903        2.8988904903       -3.8630450152
guidesymcheck> mean and sd:         0.4937893855        0.4269652001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.1225766541        5.0214671444       -3.8630450152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41113 E=    -120.287831106594     steps=   87 RMS= 0.59425E-02 Markov E=    -120.365204598669     t=     2498.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41114 E=    -119.896082290833     steps=   73 RMS= 0.57283E-02 Markov E=    -120.365204598669     t=     2498.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41115 E=    -119.074444139112     steps=   91 RMS= 0.76385E-02 Markov E=    -120.365204598669     t=     2498.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41116 E=    -119.705783939297     steps=   86 RMS= 0.75855E-02 Markov E=    -120.365204598669     t=     2498.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41117 E=    -120.430708073028     steps=   98 RMS= 0.63341E-02 Markov E=    -120.365204598669     t=     2498.3
guidesymopt> initial guidesym value for identity orientation=    -20.45946384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72799027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42630197     iterations=    12 aa    -0.219104        -1.80248        0.701278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63266132     iterations=     8 aa     0.824266         1.43543         1.54393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59204743     iterations=    11 aa     -1.53885        -2.26755        0.912799    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74366309     iterations=    10 aa      1.02526       -0.436839        0.546352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52504634     iterations=     8 aa      1.74351       -0.928338         1.17038    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82490391     iterations=    24 aa    -0.670895       -0.645122E-02    0.170899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74366309     iterations=    10 aa      1.15136       -0.135484         1.05429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31180462     iterations=    11 aa     0.424707        0.222429        0.377399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31224758     iterations=    10 aa     0.494810       -0.367203         2.32659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58415243     iterations=    16 aa    -0.547084        0.162500         1.90239    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87502228     iterations=    19 aa    -0.949360        -2.00724        0.234828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64931942     iterations=     8 aa     0.159697       -0.717298       -0.883233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82490391     iterations=    10 aa      2.43503        0.509103        0.243756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55406732     iterations=    12 aa    -0.628670       -0.964675        0.676195    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87502228     iterations=     6 aa     0.789436        0.523819       -0.612979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74366309     iterations=    13 aa    -0.453637         2.09328       -0.793340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64931942     iterations=     8 aa     -2.43571        0.627116        0.555252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82490391     iterations=    13 aa      2.18408        -1.23539       -0.368616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31224758     iterations=    12 aa    -0.712136        0.150849        -2.95460    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93022775     iterations=    18 aa    -0.896937        -1.01870         2.57094    
guidesymopt> BEST orientation guidesym value     -20.93022775     for aa    -0.8969373733        -1.018697865         2.570938740     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4307081     RMS=    0.6334061337E-02
guidesymcheck> mean and sd:         0.4921714244        0.3734531870 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.6728849785        1.6728849785       -3.6612885821
      58        1.8479802829        1.8479802829       -3.4307744577
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41118 E=     -119.6053517854 steps=   51 RMS= 0.66582E-02                               t=     2498.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41119 E=     -120.1471357621 steps=   86 RMS= 0.70957E-02                               t=     2498.4
guidesymcheck> mean and sd:         0.4761401331        0.3394177546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7617306804        2.1195453964       -3.0249634212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41120 E=    -120.146348995793     steps=   55 RMS= 0.73929E-02 Markov E=    -120.430708073028     t=     2498.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41121 E=    -120.455597159015     steps=   69 RMS= 0.64946E-02 Markov E=    -120.430708073028     t=     2498.5
guidesymopt> initial guidesym value for identity orientation=    -20.48465857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79475538    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72565075     iterations=    10 aa    -0.524176         1.00314         2.04497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72565075     iterations=    11 aa     -1.24651        0.775215         2.93940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72565075     iterations=    11 aa      1.36391        -2.16105         1.18550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72208580     iterations=    16 aa      2.27481         1.14731       -0.241689    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92029117     iterations=    10 aa      1.23475        -2.23710       -0.630996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49918007     iterations=     5 aa     -1.99475        -1.09799        -1.73750    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92940956     iterations=     7 aa     -1.04679        0.683684        0.213282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72208580     iterations=    10 aa    -0.705582        0.419170        -2.51100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17773581     iterations=    15 aa      1.31952       -0.285788         2.18799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79475538     iterations=    17 aa     0.744347       -0.652690        0.324879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62343127     iterations=     8 aa    -0.917835         2.54046        -1.42818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36497845     iterations=     8 aa     -1.79059        0.403530        -2.42150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79475538     iterations=     8 aa      1.18051        0.781923         2.62787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36497845     iterations=    12 aa    -0.555932        -1.17492       -0.266419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72208580     iterations=    14 aa      1.50658         2.03880        0.129093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79475538     iterations=     8 aa    -0.285630        -1.09359        -1.68734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62343127     iterations=     9 aa     -1.26501         2.25078        -1.32580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60872295     iterations=    18 aa     0.200887        0.510895        -1.41488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72565075     iterations=    19 aa     0.875064E-01    0.964418         1.01071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23092953     iterations=     9 aa     0.736822        -1.81418         1.77908    
guidesymopt> BEST orientation guidesym value     -20.92940956     for aa     -1.046791420        0.6836840232        0.2132823629     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4555972     RMS=    0.6494648110E-02
guidesymcheck> mean and sd:         0.5018693772        0.4962147805 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.1648157289        2.1648157289       -3.6382467529
      58        3.3301618785        3.3301618785       -3.4376042560
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41122 E=     -119.4334934463 steps=   82 RMS= 0.64828E-02                               t=     2498.6
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41123 E=     -119.8160133758 steps=  114 RMS= 0.69158E-02                               t=     2498.6
guidesymcheck> mean and sd:         0.4832523377        0.4124264279 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.8617707494        4.0265864783       -3.0469567037
      56        2.4829389458        2.9425656122       -3.2100150530
guidesymcheck> suggest replacing atom       56 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41124 E=     -120.4600118513 steps=   75 RMS= 0.61542E-02                               t=     2498.7
guidesymcheck> suggest replacing atom       10 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41125 E=     -120.1658141184 steps=   73 RMS= 0.60558E-02                               t=     2498.7
guidesymcheck> new minimum improves the energy from     -120.4555972     to     -120.4600119    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41126 E=    -120.803115972665     steps=   76 RMS= 0.75737E-02 Markov E=    -120.460011851286     t=     2498.7
guidesymopt> initial guidesym value for identity orientation=    -20.38795977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39856919    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99840845     iterations=    14 aa      1.93222         1.26540         1.62428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65929305     iterations=    10 aa     0.918238       -0.340190         1.09073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73492034     iterations=    14 aa    -0.440871        -2.17725         1.73939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66014698     iterations=     7 aa    -0.595157       -0.850255        0.368961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20251553     iterations=    11 aa     0.318889       -0.275064        -2.34913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32056308     iterations=     7 aa     -1.31760        -1.63351        -1.04570    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36877420     iterations=    13 aa      1.24402         2.32827        0.999256    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99840845     iterations=     8 aa      2.03651        0.274424         1.13014    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59623624     iterations=    11 aa    -0.748174E-01    0.911118         1.52158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25283598     iterations=     7 aa     0.366273         1.06142        0.825344    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54365412     iterations=     9 aa      1.96219       -0.129072         2.29280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32909215     iterations=     9 aa    -0.907522         2.51899        -1.41162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50457707     iterations=    18 aa    -0.791469       -0.971412       -0.210919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54365412     iterations=     9 aa     0.394892        -1.37344        0.439412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65929305     iterations=    14 aa    -0.903814       -0.914686        -2.53853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65929305     iterations=    26 aa      1.04421       -0.754877E-01     1.60541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73492034     iterations=     7 aa    -0.892017         1.94383        -1.61156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47088707     iterations=    12 aa    -0.225359        -1.66575        -1.44042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65929305     iterations=    14 aa     0.566943       -0.733226        0.600721E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99840845     iterations=    22 aa     -1.40876       -0.516560         1.80356    
guidesymopt> BEST orientation guidesym value     -20.99840845     for aa      1.932222526         1.265398361         1.624276544     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8031160     RMS=    0.7573665546E-02
guidesymcheck> mean and sd:         0.4911033972        0.4214198933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.9765949533        1.9765949533       -3.8605628913
guidesymcheck> mean and sd:         0.5240795212        0.5656477985 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      50        2.2310778402        3.2222826521       -3.5069872249
      10        2.3173787552        4.2939737085       -3.8605628913
      58        2.6725180556        3.7147693549       -3.5737658454
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41127 E=     -119.8575112846 steps=  102 RMS= 0.66929E-02                               t=     2498.8
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41128 E=     -119.5882422230 steps=  106 RMS= 0.78496E-02                               t=     2498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41129 E=    -118.584552015395     steps=   91 RMS= 0.53151E-02 Markov E=    -120.803115972665     t=     2498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41130 E=    -119.039276432887     steps=  126 RMS= 0.66928E-02 Markov E=    -120.803115972665     t=     2499.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41131 E=    -120.750091384223     steps=   94 RMS= 0.69199E-02 Markov E=    -120.803115972665     t=     2499.1
guidesymopt> initial guidesym value for identity orientation=    -20.42903287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45450585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36742378     iterations=     7 aa    -0.154089         1.41372       -0.213855    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74467519     iterations=    10 aa     -1.15447        0.463941E-01    0.788460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72859629     iterations=    14 aa     -2.50631       -0.223758         1.06867    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74467519     iterations=     7 aa     -1.15872        0.212901E-01    0.827014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69524935     iterations=    17 aa     0.923169        0.110284        -1.36445    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07273087     iterations=    12 aa     -1.39190       -0.904476E-01     1.35523    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81343002     iterations=    14 aa      1.68947         1.20656       -0.127506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72859629     iterations=    12 aa     0.756859       -0.519521        0.732917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72859629     iterations=    17 aa      1.68229         2.01201        -1.20421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74731212     iterations=    20 aa    -0.682993E-01    -2.11638        -2.51829    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07273087     iterations=     9 aa    -0.365873        -2.09174        -1.32502    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07273087     iterations=    15 aa    -0.700564        -2.09565        -1.49162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74731212     iterations=    19 aa     0.970069        -1.28095        -1.60235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59930335     iterations=    15 aa     0.231249         1.92299        0.633039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61308165     iterations=    11 aa     0.235798        -2.67653       -0.947737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59930335     iterations=    20 aa      2.19259       -0.919472        -1.69427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21056497     iterations=    10 aa      1.10213        -1.79992        0.532665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72859629     iterations=    13 aa     -2.52187       -0.411469         1.12403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35213749     iterations=    12 aa    -0.414254        0.289934         1.15399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46492841     iterations=     8 aa    -0.287218        0.564165E-01   -0.661286    
guidesymopt> BEST orientation guidesym value     -21.07273087     for aa     -1.391897364       -0.9044762307E-01     1.355234441     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7500914     RMS=    0.6919886672E-02
guidesymcheck> mean and sd:         0.5284723085        0.5809646062 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.6173595887        2.6173595887       -3.4291697269
      10        2.7895363081        2.7895363081       -3.7362931750
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41132 E=     -119.5632011782 steps=   89 RMS= 0.75083E-02                               t=     2499.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41133 E=     -119.4841695142 steps=   98 RMS= 0.76091E-02                               t=     2499.2
guidesymcheck> mean and sd:         0.4895405385        0.4393134895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.2197574882        5.0092937963       -3.4798539184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41134 E=    -119.528576975784     steps=   63 RMS= 0.70322E-02 Markov E=    -120.750091384223     t=     2499.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41135 E=    -119.766040279886     steps=  122 RMS= 0.65270E-02 Markov E=    -120.750091384223     t=     2499.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41136 E=    -120.701049090667     steps=  109 RMS= 0.63952E-02 Markov E=    -120.750091384223     t=     2499.4
guidesymopt> initial guidesym value for identity orientation=    -20.44789832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45237003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60626414     iterations=    25 aa      2.20957       -0.815912        -1.23192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32416040     iterations=    16 aa     0.886090         1.43494        -2.30380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73788753     iterations=     8 aa     0.300977        -1.61912        -1.03948    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32416040     iterations=    13 aa    -0.316496         1.27887        -1.02946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46206990     iterations=    13 aa     0.490532        0.607898        -1.64418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67206320     iterations=    14 aa     -1.02169        -2.78828        -1.17374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62940349     iterations=     8 aa     -2.30021       -0.279299         1.11974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57704938     iterations=    19 aa    -0.834447         1.61953        -1.51357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41024985     iterations=    12 aa     0.138708         1.10253       -0.502080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45237003     iterations=    12 aa    -0.117513E-01   -0.125584E-01    0.286169E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62940349     iterations=    10 aa     -2.04794        -1.79229         1.58372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42633758     iterations=    10 aa    -0.341283        -1.38299       -0.476915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73788753     iterations=    13 aa    -0.434237        -1.77584        -1.65605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09516654     iterations=     9 aa     0.326831        0.982526        -2.04356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31329260     iterations=     8 aa     0.379383         1.32926         1.60931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53912811     iterations=     6 aa     0.595247E-01    0.933221         1.30360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71716369     iterations=     7 aa      1.32628         1.36795       -0.216777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06367084     iterations=    15 aa     -1.15052       -0.795991         2.60512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34560592     iterations=     8 aa      2.05766       -0.151728       -0.392074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06367084     iterations=    11 aa     0.506001         1.09938        -2.06012    
guidesymopt> BEST orientation guidesym value     -21.32416040     for aa    -0.3164961053         1.278873954        -1.029455328     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7010491     RMS=    0.6395195870E-02
guidesymcheck> mean and sd:         0.5247654039        0.5710514929 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        2.3481950739        2.3481950739       -3.4252352635
      59        2.4070973907        2.4070973907       -3.5210672343
      10        2.6618732698        2.6618732698       -3.5452096124
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41137 E=     -119.9840636470 steps=   75 RMS= 0.55850E-02                               t=     2499.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41138 E=     -119.3081680319 steps=   55 RMS= 0.72331E-02                               t=     2499.5
guidesymcheck> mean and sd:         0.4477444884        0.4038669027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.1199995434        4.7818728132       -3.7061860886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41139 E=    -119.696105262021     steps=   62 RMS= 0.77938E-02 Markov E=    -120.701049090667     t=     2499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41140 E=    -120.043861534438     steps=   86 RMS= 0.61026E-02 Markov E=    -120.701049090667     t=     2499.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41141 E=    -120.627207827969     steps=   87 RMS= 0.79612E-02 Markov E=    -120.701049090667     t=     2499.6
guidesymopt> initial guidesym value for identity orientation=    -20.51665789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71537906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45990941     iterations=     9 aa    -0.780896        -1.37156       -0.227028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95212732     iterations=     9 aa     0.633836        -1.11103         2.21466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78785896     iterations=     9 aa     0.499207         1.40058        -2.65020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78785896     iterations=    20 aa      1.47786         2.11068         1.41154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67602372     iterations=     8 aa     0.227905        -2.02266         2.13580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67602372     iterations=     7 aa     -1.48900        0.571452       -0.967571    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95212732     iterations=     9 aa     -1.15491        0.873805        -2.64768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64425163     iterations=    12 aa     -2.27094       -0.848958       -0.711691    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95212732     iterations=     7 aa      2.27178        -1.24406        -1.38001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87482228     iterations=     6 aa     0.792125        -1.31639         1.96269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45990941     iterations=     9 aa     0.912210        -1.51290         1.39642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50724135     iterations=     8 aa    -0.703505         1.41375        -1.41531    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95212732     iterations=     8 aa    -0.373784       -0.946137        0.625212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28796814     iterations=    12 aa     -1.06001        0.934990         1.63617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64425163     iterations=    21 aa      1.12157       -0.566708        -2.84035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71537906     iterations=     8 aa     0.895677         2.29823       -0.852398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28387301     iterations=    10 aa     0.622794        -1.98224         1.79046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64748650     iterations=    11 aa     0.667689        0.218375         1.52761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87935908     iterations=    12 aa      1.38555        -2.35749         1.17717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67602372     iterations=     9 aa     -1.44804        0.742173        -1.13246    
guidesymopt> BEST orientation guidesym value     -20.95212732     for aa    -0.3737836222       -0.9461374980        0.6252123614     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6272078     RMS=    0.7961248195E-02
guidesymcheck> mean and sd:         0.4984038915        0.3629590660 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6729310334        1.6729310334       -3.4760702142
guidesymcheck> mean and sd:         0.5274749079        0.4080538955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41142 E=    -120.019174767998     steps=   64 RMS= 0.65004E-02 Markov E=    -120.627207827969     t=     2499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41143 E=    -120.480089701402     steps=   95 RMS= 0.51296E-02 Markov E=    -120.627207827969     t=     2499.8
guidesymopt> initial guidesym value for identity orientation=    -20.31308403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86299121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72389307     iterations=    11 aa      1.15359        0.561841         2.41306    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05733506     iterations=    20 aa     -1.27767        0.199570        0.954602    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94599258     iterations=    10 aa    -0.649424       -0.788247        0.116239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86299121     iterations=    12 aa     -1.98993       -0.894077       -0.350767    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05733506     iterations=    16 aa    -0.881748        -2.12928        -1.55715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72389307     iterations=     9 aa     -1.12025       -0.912096        -2.79051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76406591     iterations=    10 aa      1.43446       -0.792288         1.69428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94599258     iterations=    10 aa     0.389090        -1.16400         1.92892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94599258     iterations=     9 aa    -0.771323         2.27306         1.18513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72389307     iterations=     8 aa    -0.536697         2.16466       -0.492471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86299121     iterations=    10 aa     0.808275        0.560340       -0.223741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53317808     iterations=    16 aa     -1.16413        -1.03457        0.778201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54783408     iterations=     9 aa     -1.00912         1.79002        -1.45745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45318274     iterations=    11 aa      1.16436        0.497313        0.273307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46327101     iterations=     7 aa     0.240280        0.245306        -1.55247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94599258     iterations=    16 aa    -0.289688         2.28465        0.992821    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60228321     iterations=    11 aa    -0.994194       -0.455697         2.24134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76406591     iterations=    15 aa     -2.06226        0.609477         1.71952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86299121     iterations=     9 aa     -1.67537        -1.36462       -0.513196E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05733506     iterations=     9 aa     0.439538E-01    -2.07581        -1.10102    
guidesymopt> BEST orientation guidesym value     -21.05733506     for aa    -0.8817478580        -2.129277062        -1.557149759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4800897     RMS=    0.5129575001E-02
guidesymcheck> mean and sd:         0.4985695754        0.4943318762 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.1110536640        2.1110536640       -3.4255976651
      28        2.5321807653        2.5321807653       -3.3828495340
guidesymcheck> suggest replacing atom       28 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41144 E=     -120.0459905403 steps=  114 RMS= 0.76224E-02                               t=     2499.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41145 E=     -119.3705244019 steps=   72 RMS= 0.79257E-02                               t=     2499.9
guidesymcheck> mean and sd:         0.5039718848        0.5180330604 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.3529354062        3.2341856791       -3.0600586218
      59        2.5226916733        3.9152950024       -3.5322084385
guidesymcheck> suggest replacing atom       59 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41146 E=     -119.1999083603 steps=   88 RMS= 0.56674E-02                               t=     2499.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41147 E=     -119.5537399406 steps=  118 RMS= 0.74847E-02                               t=     2500.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41148 E=    -119.813276786099     steps=   86 RMS= 0.78768E-02 Markov E=    -120.480089701402     t=     2500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41149 E=    -119.650743478949     steps=  135 RMS= 0.79669E-02 Markov E=    -120.480089701402     t=     2500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41150 E=    -119.120149264351     steps=  118 RMS= 0.54905E-02 Markov E=    -120.480089701402     t=     2500.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41151 E=    -118.149029305133     steps=   89 RMS= 0.71151E-02 Markov E=    -120.480089701402     t=     2500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41152 E=    -119.243155744516     steps=  125 RMS= 0.78556E-02 Markov E=    -120.480089701402     t=     2500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41153 E=    -119.120845789951     steps=   86 RMS= 0.53687E-02 Markov E=    -120.480089701402     t=     2500.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41154 E=    -120.468635003351     steps=   59 RMS= 0.65122E-02 Markov E=    -120.480089701402     t=     2500.4
guidesymopt> initial guidesym value for identity orientation=    -20.36848109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53439464    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64815967     iterations=    13 aa    -0.912940        -1.87677         1.55793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18239156     iterations=    16 aa     0.105528         1.40914        -1.59539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98347133     iterations=    16 aa      1.75659         1.18979       -0.264280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87020726     iterations=    19 aa     0.643806         2.30557       -0.989502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71669295     iterations=    12 aa      1.58569       -0.712375         1.79919    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18239156     iterations=    16 aa    -0.440388        -2.13653        -1.35797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90044661     iterations=     9 aa     -2.49405         1.20177        -1.19626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68991585     iterations=    14 aa     -2.43073       -0.346443         2.00379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87020726     iterations=     6 aa     -2.20273        0.607823        0.702353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32422065     iterations=     9 aa     0.988805         1.13994        0.225070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87020726     iterations=     7 aa      1.14173        0.266971         2.07072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21699885     iterations=     6 aa     0.758348       -0.741617        -1.72378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71699526     iterations=     9 aa     -1.44247       -0.308086        -1.20852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54724962     iterations=    14 aa    -0.282364        0.407369        -2.81539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64815967     iterations=    17 aa      1.10487       -0.983272        -1.16744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64815967     iterations=    17 aa     0.796183        -1.39761        -1.67962    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18239156     iterations=    12 aa     0.370620         1.44770        -1.87926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98466959     iterations=    18 aa     0.977717       -0.243314        -1.78028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90044661     iterations=    17 aa     0.750650        0.407467       -0.879089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53439464     iterations=    10 aa     0.280831       -0.109543         2.42002    
guidesymopt> BEST orientation guidesym value     -21.18239156     for aa     0.1055281704         1.409139098        -1.595386539     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4686350     RMS=    0.6512176534E-02
guidesymcheck> mean and sd:         0.5185784858        0.5447120026 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.4155470207        2.4155470207       -3.5684316697
      59        2.7891311901        2.7891311901       -3.5226294966
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41155 E=     -118.9200642708 steps=   54 RMS= 0.74843E-02                               t=     2500.5
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41156 E=     -120.4686604651 steps=   40 RMS= 0.63802E-02                               t=     2500.5
guidesymcheck> mean and sd:         0.4888681241        0.4400024837 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9592161554        2.5445615519       -3.4236124827
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41157 E=    -119.964594196923     steps=   81 RMS= 0.78516E-02 Markov E=    -120.468635003351     t=     2500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41158 E=    -118.803327671339     steps=  105 RMS= 0.73268E-02 Markov E=    -120.468635003351     t=     2500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41159 E=    -119.980473729583     steps=  128 RMS= 0.72164E-02 Markov E=    -120.468635003351     t=     2500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41160 E=    -120.056566201513     steps=   90 RMS= 0.70524E-02 Markov E=    -120.468635003351     t=     2500.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41161 E=    -120.468260240657     steps=   58 RMS= 0.64523E-02 Markov E=    -120.468635003351     t=     2500.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41162 E=    -119.949413888746     steps=  121 RMS= 0.79687E-02 Markov E=    -120.468260240657     t=     2500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41163 E=    -119.750370427844     steps=   84 RMS= 0.61644E-02 Markov E=    -120.468260240657     t=     2500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41164 E=    -119.887196478237     steps=   65 RMS= 0.71743E-02 Markov E=    -120.468260240657     t=     2501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41165 E=    -119.394536426303     steps=   56 RMS= 0.78585E-02 Markov E=    -120.468260240657     t=     2501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41166 E=    -119.498981790707     steps=  106 RMS= 0.68169E-02 Markov E=    -120.468260240657     t=     2501.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41167 E=    -119.294735602611     steps=  113 RMS= 0.71719E-02 Markov E=    -120.468260240657     t=     2501.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41168 E=    -119.541069029484     steps=  126 RMS= 0.72498E-02 Markov E=    -120.468260240657     t=     2501.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41169 E=    -119.187504027467     steps=   68 RMS= 0.61016E-02 Markov E=    -120.468260240657     t=     2501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41170 E=    -119.661306292936     steps=  136 RMS= 0.79302E-02 Markov E=    -120.468260240657     t=     2501.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41171 E=    -119.238519956663     steps=   68 RMS= 0.66562E-02 Markov E=    -120.468260240657     t=     2501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41172 E=    -119.766015805459     steps=  102 RMS= 0.44298E-02 Markov E=    -120.468260240657     t=     2501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41173 E=    -120.468393869895     steps=   62 RMS= 0.76741E-02 Markov E=    -120.468260240657     t=     2501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41174 E=    -118.560130722070     steps=  115 RMS= 0.75787E-02 Markov E=    -120.468393869895     t=     2501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41175 E=    -119.200306897455     steps=   55 RMS= 0.73466E-02 Markov E=    -120.468393869895     t=     2501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41176 E=    -120.255777499248     steps=   69 RMS= 0.62480E-02 Markov E=    -120.468393869895     t=     2501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41177 E=    -119.936129545122     steps=   82 RMS= 0.75277E-02 Markov E=    -120.468393869895     t=     2501.7
guidesymopt> initial guidesym value for identity orientation=    -20.40053029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85999773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39550007     iterations=     8 aa    -0.335435       -0.124087        -2.35541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46313563     iterations=    12 aa     0.904055        -1.86182        0.446225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52669449     iterations=     8 aa     -1.77160         1.87992        0.474981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48985780     iterations=    11 aa     -2.47350         1.73432        0.933417    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85999773     iterations=    15 aa      1.13937       -0.603772        -2.03921    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85999773     iterations=    19 aa      1.13701       -0.102752        -1.34970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58208977     iterations=    26 aa    -0.369866       -0.152722E-02    -1.07944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58808239     iterations=     5 aa    -0.470421         2.34105        -1.70785    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99813712     iterations=    12 aa     -1.17094        0.285440        -1.84179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42810962     iterations=     8 aa     0.168234         1.30671        0.193195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86627427     iterations=    10 aa     -1.12819       -0.386635         2.14644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58808239     iterations=    11 aa    -0.716090E-01     1.86025         2.56245    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05951427     iterations=    11 aa     -2.35303        -1.08606        -1.85238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85999773     iterations=    15 aa     0.304602         1.07071         1.14435    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38342628     iterations=    12 aa    -0.529005         1.16954       -0.730844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05347722     iterations=    10 aa     0.969077       -0.241251        -1.85248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58208977     iterations=    13 aa    -0.256529       -0.244779        0.420064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72407317     iterations=     7 aa     -1.54711         2.07841       -0.343978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99813712     iterations=    23 aa     0.964780         1.91566        0.375568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48291288     iterations=     6 aa    -0.629054        0.679174        -1.46656    
guidesymopt> BEST orientation guidesym value     -21.38342628     for aa    -0.5290046208         1.169535765       -0.7308444352     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9361295     RMS=    0.7527699817E-02
guidesymcheck> mean and sd:         0.4858354620        0.4990466271 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.0011357215        2.0011357215       -3.4686034759
      10        2.4222134750        2.4222134750       -3.7198276452
guidesymcheck> suggest replacing atom       10 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41178 E=     -119.2766522218 steps=   60 RMS= 0.67217E-02                               t=     2501.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41179 E=     -119.0435972084 steps=   99 RMS= 0.68294E-02                               t=     2501.8
guidesymcheck> mean and sd:         0.4665676578        0.4383344170 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.8759247542        4.2981382292       -3.4372045276
      59        1.9541788692        3.7853603629       -2.6854921639
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41180 E=     -118.2697609598 steps=   95 RMS= 0.58029E-02                               t=     2501.8
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41181 E=     -119.2145580968 steps=   56 RMS= 0.62268E-02                               t=     2501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41182 E=    -119.140443497968     steps=  130 RMS= 0.77905E-02 Markov E=    -119.936129545122     t=     2501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41183 E=    -120.361004401912     steps=  111 RMS= 0.49738E-02 Markov E=    -119.936129545122     t=     2502.0
guidesymopt> initial guidesym value for identity orientation=    -20.84349325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48039805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.36327497     iterations=    11 aa     -2.39237        0.376912       -0.946947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90816976     iterations=    10 aa      1.57804        -2.62567       -0.451525    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06005564     iterations=     8 aa     -1.43913         1.60340        0.434220E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82609202     iterations=     9 aa     0.110144         1.76875        0.537542    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76847157     iterations=     7 aa     -1.23988         2.58683        0.683601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.47283459     iterations=     9 aa      1.08617        -1.60230       -0.353833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.47283459     iterations=     8 aa     -1.34654       -0.159977         1.42782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92191498     iterations=    15 aa     -1.25869       -0.165981       -0.131775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.47283459     iterations=     9 aa     -1.22229        0.311992        0.801416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92983900     iterations=     7 aa    -0.588619E-01   -0.805414        -2.31802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92983900     iterations=    10 aa     0.260678       -0.639972        -1.44422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.28199500     iterations=    12 aa      1.46123         1.59752        0.928411E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92983900     iterations=    13 aa    -0.788872         2.52566       -0.637932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.47283459     iterations=    16 aa    -0.990954        0.717141        0.147531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.41917166     iterations=     8 aa     0.963179        0.511445       -0.437629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.41917166     iterations=    12 aa     -2.16841       -0.101540       -0.823380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.47283459     iterations=    11 aa     0.222750        -2.04160       -0.981577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.41917166     iterations=    16 aa     0.662418        0.860973        0.330847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96376446     iterations=     9 aa     -2.20259        -1.61780         1.09353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79952948     iterations=     7 aa    -0.392184         2.18166        0.699766    
guidesymopt> BEST orientation guidesym value     -21.48039805     for aa      2.349225844       -0.1664416792        0.9337959064     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3610044     RMS=    0.4973785428E-02
guidesymcheck> mean and sd:         0.4317746854        0.2969584444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.4830926218        1.4830926218       -3.5576522411
guidesymcheck> mean and sd:         0.3953251418        0.2654465902 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.3215015043        2.4757362991       -3.3681611341
      51        1.3993965065        1.4432637991       -3.7874434112
guidesymcheck> suggest replacing atom       51 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41184 E=     -119.2684265221 steps=   93 RMS= 0.63600E-02                               t=     2502.1
guidesymcheck> suggest replacing atom       57 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41185 E=     -118.9303757873 steps=   77 RMS= 0.63963E-02                               t=     2502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41186 E=    -118.107221358510     steps=  127 RMS= 0.68280E-02 Markov E=    -120.361004401912     t=     2502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41187 E=    -120.278646449919     steps=   95 RMS= 0.79950E-02 Markov E=    -120.361004401912     t=     2502.3
guidesymopt> initial guidesym value for identity orientation=    -20.66896458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09772999    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24025467     iterations=    13 aa    -0.156912        0.988352       -0.900386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24025467     iterations=    11 aa      1.57928        -1.50814        0.183171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83273960     iterations=    14 aa     0.392128        -1.79954         2.51891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09772999     iterations=    15 aa      1.40433        -2.65058        -1.53954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53232579     iterations=     7 aa      2.60688       -0.784293        0.977142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59268986     iterations=    17 aa      2.31772       -0.498245         1.98903    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24025467     iterations=    11 aa      2.39396        0.102998         1.03118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09772999     iterations=    18 aa     -1.09684        0.577119        -2.19801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83273960     iterations=    10 aa    -0.806768         1.40581        -2.12226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80914150     iterations=    10 aa     -1.88422         1.17329       -0.956852E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83969299     iterations=     8 aa     0.641479        -1.64842        -1.29774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59268986     iterations=    11 aa      1.11703        0.987497        -1.10512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80914150     iterations=     9 aa     0.606218       -0.728855       -0.753647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48528451     iterations=    14 aa     0.583885       -0.936834        -2.18015    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24025467     iterations=    16 aa    -0.928828        0.388431        0.968788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72618246     iterations=     9 aa    -0.246062       -0.194910        0.337616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68183443     iterations=    11 aa     0.680942        -2.64616        0.744486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14473759     iterations=    20 aa     0.599687        -2.28630         1.24020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14473759     iterations=    17 aa     -1.95182       -0.782618       -0.429709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93291092     iterations=    12 aa      2.47804         1.49286        -1.59138    
guidesymopt> BEST orientation guidesym value     -21.24025467     for aa      2.393958696        0.1029976146         1.031181609     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2786464     RMS=    0.7994976894E-02
guidesymcheck> mean and sd:         0.4611768321        0.4061205136 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.8545012871        1.8545012871       -3.5735513561
      10        2.4444779947        2.4444779947       -3.6061969329
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41188 E=     -118.9522358552 steps=  110 RMS= 0.64189E-02                               t=     2502.4
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41189 E=     -119.0543363798 steps=   63 RMS= 0.76344E-02                               t=     2502.4
guidesymcheck> mean and sd:         0.4293018573        0.3431545647 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.5184107331        1.5627043051       -3.1867115767
      57        1.5320553169        2.5328967819       -3.4327483552
      10        1.7082321732        4.1527101678       -3.6381828215
guidesymcheck> suggest replacing atom       10 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41190 E=     -119.2155126373 steps=  107 RMS= 0.64295E-02                               t=     2502.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41191 E=     -118.8488426667 steps=   88 RMS= 0.61927E-02                               t=     2502.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41192 E=    -119.191623613820     steps=  187 RMS= 0.62630E-02 Markov E=    -120.278646449919     t=     2502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41193 E=    -118.946476240152     steps=   94 RMS= 0.66415E-02 Markov E=    -120.278646449919     t=     2502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41194 E=    -119.069010635512     steps=   81 RMS= 0.76267E-02 Markov E=    -120.278646449919     t=     2502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41195 E=    -119.889156109827     steps=   56 RMS= 0.60749E-02 Markov E=    -120.278646449919     t=     2502.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41196 E=    -120.311286790791     steps=   89 RMS= 0.72341E-02 Markov E=    -120.278646449919     t=     2502.8
guidesymopt> initial guidesym value for identity orientation=    -20.72186643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23978379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51569236     iterations=     9 aa     -1.03935        -2.24341        0.950201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82285209     iterations=     8 aa     -1.38098        -2.56785        0.981666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.19547712     iterations=    13 aa    -0.975897        -1.86407        0.424569    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30449385     iterations=    13 aa     0.256067         1.05618        -1.63134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.23912559     iterations=    17 aa     -1.35435       -0.380206         1.66846    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30449385     iterations=     8 aa     -1.15764       -0.799807         2.70901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87811698     iterations=    10 aa    -0.497399         1.72728        0.296521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78071641     iterations=     9 aa    -0.284864        0.347028        -2.72939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81254046     iterations=     9 aa      1.21611        -1.31162         1.04131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65176923     iterations=     8 aa    -0.144884        0.623454         2.48482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.23978379     iterations=    13 aa    -0.604125       -0.778494        0.330361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78071641     iterations=     8 aa    -0.178146       -0.283276         1.01551    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30449385     iterations=    11 aa    -0.812157        0.537128        0.611381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.23978379     iterations=     6 aa    -0.628187       -0.757082        0.270391    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30449385     iterations=    16 aa      1.88040        -1.16840        0.404682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14201533     iterations=    10 aa     -2.11080       -0.769900       -0.436048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74464431     iterations=    19 aa     0.441038E-01   -0.286627E-01    -1.59218    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.30449385     iterations=    18 aa      2.19206       -0.620617        0.705958    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23912559     iterations=    16 aa     -1.17103        -1.33952         2.55193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87811698     iterations=    19 aa     -1.63031         1.12219         1.24020    
guidesymopt> BEST orientation guidesym value     -21.30449385     for aa      1.880401847        -1.168403724        0.4046819473     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3112868     RMS=    0.7234051401E-02
guidesymcheck> mean and sd:         0.4625233868        0.4096528086 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.7591224394        1.7591224394       -3.5664638973
      10        2.5718351717        2.5718351717       -3.6117388623
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41197 E=     -119.2039211749 steps=   85 RMS= 0.75255E-02                               t=     2502.9
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41198 E=     -119.2249329484 steps=   96 RMS= 0.60827E-02                               t=     2503.0
guidesymcheck> mean and sd:         0.4314495241        0.3461636387 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.5118733538        1.5610476705       -3.3089744458
      57        1.6665515969        2.5808216028       -2.7989051347
      10        1.6935817702        4.2654169419       -3.5182391257
guidesymcheck> suggest replacing atom       10 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41199 E=     -119.2049238495 steps=   82 RMS= 0.36241E-02                               t=     2503.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41200 E=     -118.8118391052 steps=  108 RMS= 0.73050E-02                               t=     2503.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41201 E=    -117.734408709828     steps=   87 RMS= 0.72274E-02 Markov E=    -120.311286790791     t=     2503.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41202 E=    -119.510570938504     steps=   79 RMS= 0.77722E-02 Markov E=    -120.311286790791     t=     2503.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41203 E=    -119.585232586497     steps=   80 RMS= 0.65026E-02 Markov E=    -120.311286790791     t=     2503.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41204 E=    -119.458077986789     steps=   82 RMS= 0.52220E-02 Markov E=    -120.311286790791     t=     2503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41205 E=    -120.311619255917     steps=   86 RMS= 0.68861E-02 Markov E=    -120.311286790791     t=     2503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41206 E=    -120.076107646327     steps=  127 RMS= 0.53712E-02 Markov E=    -120.311619255917     t=     2503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41207 E=    -119.244776165870     steps=   64 RMS= 0.61647E-02 Markov E=    -120.311619255917     t=     2503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41208 E=    -119.599092146005     steps=  101 RMS= 0.70823E-02 Markov E=    -120.311619255917     t=     2503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41209 E=    -120.023112149262     steps=   60 RMS= 0.79509E-02 Markov E=    -120.311619255917     t=     2503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41210 E=    -120.311950530234     steps=   86 RMS= 0.61630E-02 Markov E=    -120.311619255917     t=     2503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41211 E=    -119.480373265038     steps=  125 RMS= 0.78040E-02 Markov E=    -120.311950530234     t=     2503.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41212 E=    -118.814391884817     steps=  108 RMS= 0.57947E-02 Markov E=    -120.311950530234     t=     2503.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41213 E=    -120.309861292132     steps=   68 RMS= 0.73903E-02 Markov E=    -120.311950530234     t=     2503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41214 E=    -120.312007309389     steps=   63 RMS= 0.53125E-02 Markov E=    -120.309861292132     t=     2503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41215 E=    -120.183044354256     steps=   66 RMS= 0.58844E-02 Markov E=    -120.312007309389     t=     2503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41216 E=    -120.309108418440     steps=   89 RMS= 0.72104E-02 Markov E=    -120.312007309389     t=     2503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41217 E=    -118.585471277834     steps=  106 RMS= 0.64906E-02 Markov E=    -120.309108418440     t=     2504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41218 E=    -118.654313500602     steps=  104 RMS= 0.46039E-02 Markov E=    -120.309108418440     t=     2504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41219 E=    -118.687078630761     steps=  106 RMS= 0.76125E-02 Markov E=    -120.309108418440     t=     2504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41220 E=    -120.311028801510     steps=   55 RMS= 0.73511E-02 Markov E=    -120.309108418440     t=     2504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41221 E=    -120.311721482262     steps=   79 RMS= 0.53184E-02 Markov E=    -120.311028801510     t=     2504.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41222 E=    -120.310573352640     steps=   63 RMS= 0.79128E-02 Markov E=    -120.311721482262     t=     2504.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41223 E=    -120.173839617972     steps=  113 RMS= 0.60355E-02 Markov E=    -120.310573352640     t=     2504.3
guidesymopt> initial guidesym value for identity orientation=    -20.44241734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99974563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39981646     iterations=    13 aa     0.539899         1.03237        -2.06349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58850624     iterations=    17 aa    -0.216535         1.72977        0.166149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42337435     iterations=     8 aa      1.18875        0.840618        -1.31011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47974697     iterations=    10 aa      1.12027       -0.709998        0.594233E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51687102     iterations=     7 aa     -1.94561        -1.31903        -1.30786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58850624     iterations=    15 aa     0.669228         1.64539       -0.579978    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39981646     iterations=    11 aa    -0.160779        -2.30947       -0.782642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34255561     iterations=    12 aa      1.94133         1.94539        0.631139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99974563     iterations=    11 aa    -0.744631         2.35814         1.14651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45388924     iterations=     7 aa     0.842727        -2.48867        0.212590E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56055071     iterations=    16 aa    -0.567229E-01    0.248414        0.811216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04448240     iterations=    18 aa     0.258923         1.08165         1.03384    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39981646     iterations=     8 aa     -1.39089        -2.14141        -1.23057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56055071     iterations=    11 aa    -0.378042E-02    0.249432        0.394772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04448240     iterations=    19 aa      1.09278        -2.22481         1.38008    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39981646     iterations=     8 aa     -1.12086       -0.971433         2.89354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78846836     iterations=    15 aa     -1.13871         1.69674       -0.141668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42500016     iterations=     9 aa    -0.642261E-02    0.710755       -0.443196E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78846836     iterations=    19 aa     -1.65178         1.21876        0.288336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78846836     iterations=    12 aa     -2.24762       -0.173323         1.12039    
guidesymopt> BEST orientation guidesym value     -21.39981646     for aa     -1.390888391        -2.141405781        -1.230574364     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1738396     RMS=    0.6035470172E-02
guidesymcheck> mean and sd:         0.4366827779        0.4009662912 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.8351209194        1.8351209194       -3.4943047026
      10        2.4100534719        2.4100534719       -3.6335251440
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41224 E=     -119.2520750308 steps=   83 RMS= 0.75125E-02                               t=     2504.4
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41225 E=     -119.1548152006 steps=   68 RMS= 0.69604E-02                               t=     2504.4
guidesymcheck> mean and sd:         0.4320820269        0.3569472409 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6354187879        1.9080694192       -3.2601576052
      10        1.7021871933        4.1122406652       -3.5655458098
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41226 E=     -118.7821782011 steps=   45 RMS= 0.64145E-02                               t=     2504.4
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41227 E=     -119.5060140544 steps=  100 RMS= 0.71492E-02                               t=     2504.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41228 E=    -120.242135176064     steps=  155 RMS= 0.50086E-02 Markov E=    -120.173839617972     t=     2504.6
guidesymopt> initial guidesym value for identity orientation=    -20.05239883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37102259    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89315780     iterations=     9 aa      2.22648       -0.383929        0.886530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45579279     iterations=    13 aa    -0.119394       -0.810847         1.37418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67976735     iterations=    18 aa     -2.22207        0.317420        0.866504    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89315780     iterations=    10 aa     -1.57166        -1.98244        -1.36604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38589687     iterations=    11 aa     0.809562        -1.86877        0.349106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18614190     iterations=     8 aa     -2.42085       -0.865882       -0.232070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45579279     iterations=    28 aa      2.50625       -0.571009       -0.810785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04202704     iterations=    14 aa      2.19916        -1.22758       -0.585461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48844017     iterations=    11 aa     -1.82639        -1.07932       -0.304506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67976735     iterations=    19 aa      1.13392         2.15882        -1.26434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44395836     iterations=    10 aa      1.17914        -1.01236         1.39895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02325442     iterations=    18 aa      1.02487         1.30744        -1.29635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11551561     iterations=    11 aa     0.565936        -1.38185         1.24880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37102259     iterations=    20 aa      1.18933        -1.15233        -2.34344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11963947     iterations=    13 aa     0.530607E-01   -0.419444E-01   -0.532435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12073420     iterations=    11 aa     0.103596        0.469799         1.59983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68257979     iterations=    15 aa      2.01461         1.35897         1.59217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33848836     iterations=    13 aa      1.08425        -1.31593        -2.30792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11551561     iterations=    11 aa      2.25093       -0.598017        -1.89937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45579279     iterations=    11 aa      2.25106        -1.60195        -1.05720    
guidesymopt> BEST orientation guidesym value     -20.89315780     for aa     -1.571656585        -1.982437047        -1.366038669     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2421352     RMS=    0.5008579090E-02
guidesymcheck> mean and sd:         0.4324558963        0.4006108076 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.9854411437        1.9854411437       -3.4858135517
      10        2.3193741946        2.3193741946       -3.7270578761
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41229 E=     -119.7111099223 steps=  140 RMS= 0.78679E-02                               t=     2504.7
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41230 E=     -119.3542519610 steps=   84 RMS= 0.60205E-02                               t=     2504.7
guidesymcheck> mean and sd:         0.4409210168        0.3498827382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5064281942        2.0687828418       -3.5739231698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41231 E=    -118.913645706289     steps=   95 RMS= 0.70615E-02 Markov E=    -120.242135176064     t=     2504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41232 E=    -119.689537008333     steps=  131 RMS= 0.70510E-02 Markov E=    -120.242135176064     t=     2504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41233 E=    -119.873477306709     steps=  115 RMS= 0.58177E-02 Markov E=    -120.242135176064     t=     2504.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41234 E=    -120.007626782971     steps=  102 RMS= 0.72312E-02 Markov E=    -120.242135176064     t=     2505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41235 E=    -119.040260643118     steps=   80 RMS= 0.77762E-02 Markov E=    -120.242135176064     t=     2505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41236 E=    -120.611790626790     steps=  117 RMS= 0.66211E-02 Markov E=    -120.242135176064     t=     2505.1
guidesymopt> initial guidesym value for identity orientation=    -20.24184556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31684993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94937133     iterations=     9 aa     0.325231        0.951678         2.10441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60657545     iterations=    12 aa    -0.383000         1.16751         2.05428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31684993     iterations=    10 aa      1.56699        -1.38727        0.204673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28767169     iterations=    11 aa      1.36478         1.51533         1.59970    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31684993     iterations=     9 aa     -1.25048       -0.256710         1.94804    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31684993     iterations=    14 aa     0.964330        -1.86034       -0.241764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31684993     iterations=     9 aa     -1.07550        0.308448         1.10613    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18352502     iterations=    17 aa     -1.88058       -0.934301        -1.05824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53190258     iterations=    17 aa    -0.556000       -0.499587        0.109514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18352502     iterations=     8 aa     -1.08242        -1.63205       -0.396854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06730793     iterations=    13 aa     -1.88208         2.31999       -0.657227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16895532     iterations=    12 aa    -0.605637        0.349541       -0.153819    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31684993     iterations=    11 aa     -1.22006       -0.931175E-01     1.73138    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31684993     iterations=    10 aa      1.41908        -1.53090        0.850499E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31684993     iterations=    10 aa    -0.895690        0.587691        0.565328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53190258     iterations=    17 aa      1.20647         2.10230        0.348192    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31684993     iterations=    14 aa     -1.05300        0.351255         1.02999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22675678     iterations=    13 aa     0.672713E-01   -0.846367       -0.663190    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31684993     iterations=    10 aa      1.19699        -1.71004       -0.812242E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32714960     iterations=    19 aa      3.07828       -0.798523        0.698620E-01
guidesymopt> BEST orientation guidesym value     -21.31684993     for aa     -1.250483656       -0.2567104284         1.948037857     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6117906     RMS=    0.6621065765E-02
guidesymcheck> mean and sd:         0.3784137856        0.3224203011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5192218389        1.5192218389       -3.5736116847
guidesymcheck> mean and sd:         0.3601934616        0.3027511888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5192218389        3.0384436778       -3.5736116847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41237 E=    -120.101560104897     steps=   86 RMS= 0.77737E-02 Markov E=    -120.611790626790     t=     2505.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41238 E=    -119.506151753666     steps=  102 RMS= 0.73281E-02 Markov E=    -120.611790626790     t=     2505.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41239 E=    -120.263252210919     steps=   90 RMS= 0.76670E-02 Markov E=    -120.611790626790     t=     2505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41240 E=    -119.753309032061     steps=   81 RMS= 0.69889E-02 Markov E=    -120.611790626790     t=     2505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41241 E=    -120.724599089108     steps=   59 RMS= 0.64083E-02 Markov E=    -120.611790626790     t=     2505.4
guidesymopt> initial guidesym value for identity orientation=    -20.36779819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40820726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21834040     iterations=    10 aa     0.912480       -0.379737        -1.24878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06693917     iterations=    18 aa     -1.65415        0.315134         1.48386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40792088     iterations=     8 aa      1.12794       -0.272429E-01     1.51519    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40792088     iterations=    18 aa    -0.697769        -1.11062        -2.26593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15504636     iterations=     8 aa     -1.23351        0.848526       -0.567021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01182279     iterations=    16 aa    -0.567588       -0.339670         1.57775    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46100838     iterations=    12 aa     0.606738        0.804563        0.392712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00288530     iterations=    12 aa     0.899633        0.590041        -1.01921    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02553551     iterations=    14 aa      2.29451         1.10163         1.40205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19631493     iterations=     9 aa    -0.447520       -0.843377        -1.62530    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02553551     iterations=    10 aa     -2.79686        -1.14067        -1.63618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12347471     iterations=    14 aa      2.72473       -0.739963        -1.01004    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15504636     iterations=    21 aa      1.54547        0.967164         1.19752    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02553551     iterations=    15 aa     -1.20702        -2.14380        -1.30112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08598505     iterations=     8 aa      1.12243        -1.02685        -1.20343    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15504636     iterations=    10 aa     -1.48455       -0.300210        0.730803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93263966     iterations=     9 aa      1.86548        -1.38231         1.45461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33926428     iterations=    11 aa      1.30060       -0.245126        -1.19835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24355477     iterations=    11 aa     -2.63976       -0.616945       -0.334533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21834040     iterations=    13 aa     0.926133        0.434138E-01   -0.435064    
guidesymopt> BEST orientation guidesym value     -21.02553551     for aa     -2.796857406        -1.140668250        -1.636175988     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7245991     RMS=    0.6408284997E-02
guidesymcheck> mean and sd:         0.3941952018        0.3099601196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6606099544        1.6606099544       -3.7422927766
guidesymcheck> mean and sd:         0.3894643914        0.3284700424 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6317719175        3.2923818719       -3.7422927766
      10        1.6701244149        2.6193706472       -3.4835003970
guidesymcheck> suggest replacing atom       10 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41242 E=     -119.7425103912 steps=   85 RMS= 0.73232E-02                               t=     2505.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41243 E=     -120.7250291169 steps=   38 RMS= 0.52312E-02                               t=     2505.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41244 E=    -118.447060420525     steps=  119 RMS= 0.58954E-02 Markov E=    -120.724599089108     t=     2505.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41245 E=    -120.530126273428     steps=   86 RMS= 0.72119E-02 Markov E=    -120.724599089108     t=     2505.6
guidesymopt> initial guidesym value for identity orientation=    -20.23217375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28038897    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41581566     iterations=    15 aa     -1.38783       -0.848684         1.33748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28038897     iterations=     9 aa     -1.23923        -2.85906        0.544491E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28038897     iterations=     8 aa     0.422421E-01    0.799986E-02   -0.512973E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17982774     iterations=     5 aa     -1.06794         1.07114        -1.32702    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44241981     iterations=    10 aa    -0.930951        -1.13863        -1.21076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57646567     iterations=     7 aa    -0.276375        -2.10402         1.25628    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96765395     iterations=    13 aa     0.820707        -2.09656       -0.214421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66342265     iterations=     9 aa     0.231372         2.26386       -0.908872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38520625     iterations=     9 aa    -0.543496       -0.970146         2.75582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14012061     iterations=    13 aa      1.86895       -0.105487        -2.19945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41581566     iterations=    14 aa     0.502907        -1.84886        -1.47315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09479301     iterations=    11 aa     -1.24692         1.20769         2.36196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38520625     iterations=    10 aa      2.14112         1.47880        0.892903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20186493     iterations=     9 aa    -0.426047        0.621684         2.85949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38520625     iterations=    22 aa     0.245590        -2.60617       -0.916431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41581566     iterations=    12 aa     -1.09336         1.05533       -0.770384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70798596     iterations=    13 aa     0.479868        0.908273        0.703888    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96490302     iterations=     7 aa      1.84881        -1.12327        0.408117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66342265     iterations=     8 aa     0.790913       -0.646205        0.341724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45854710     iterations=    12 aa    -0.829198        0.566832        -2.12716    
guidesymopt> BEST orientation guidesym value     -20.96765395     for aa     0.8207071756        -2.096561864       -0.2144212306     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5301263     RMS=    0.7211920633E-02
guidesymcheck> mean and sd:         0.4170672653        0.3213039886 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.4172709342        1.4172709342       -3.6163329670
      59        1.4469026076        1.4469026076       -3.6265430086
guidesymcheck> suggest replacing atom       59 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41246 E=     -118.9569734296 steps=  118 RMS= 0.57665E-02                               t=     2505.7
guidesymcheck> suggest replacing atom       57 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41247 E=     -120.5474159466 steps=   66 RMS= 0.60684E-02                               t=     2505.7
guidesymcheck> mean and sd:         0.4515342433        0.3780804394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.5301263     to     -120.5474159    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41248 E=    -119.468473697435     steps=  149 RMS= 0.53741E-02 Markov E=    -120.547415946645     t=     2505.8
guidesymopt> initial guidesym value for identity orientation=    -20.22882140    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82828307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26734185     iterations=    10 aa     0.521887       -0.752227E-02    -1.65732    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54332573     iterations=    11 aa    -0.880019         1.43743        -1.31992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48185234     iterations=    14 aa     -1.88494        0.173987       -0.255902    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82828307     iterations=    13 aa     -2.29443        0.137286        0.778803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49568320     iterations=    12 aa    -0.580741        0.409684        -3.04639    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82828307     iterations=    11 aa    -0.724132         2.11247       -0.526604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48185234     iterations=     6 aa     -1.75286       -0.751140        0.422350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53701516     iterations=     9 aa     0.392379        -1.34982        0.277924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77854656     iterations=    19 aa    -0.761324         1.23091         2.44451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67733667     iterations=     9 aa     0.737025         2.27590        0.409094    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16749984     iterations=    11 aa      2.45028        0.119460         1.03575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64257973     iterations=    17 aa     0.163552       -0.977314         2.07857    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67733667     iterations=    15 aa     0.284623E-01   -0.866872         1.45312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77854656     iterations=    23 aa    -0.889541        -1.92945        0.494504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77854656     iterations=    20 aa      2.17616        -1.83268         1.64211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35823421     iterations=    19 aa    -0.671725         2.00911        0.680136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53701516     iterations=    11 aa     -1.87446       -0.429003        -2.26918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67733667     iterations=    12 aa      1.73339         1.59507       -0.876269E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03382316     iterations=    13 aa     0.432922         1.24807        -2.07658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69709607     iterations=    10 aa      1.83713        -2.18096        -1.44085    
guidesymopt> BEST orientation guidesym value     -21.16749984     for aa      2.450282375        0.1194599665         1.035753062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5474159     RMS=    0.5374105798E-02
guidesymcheck> mean and sd:         0.4409521922        0.3734922940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.2575162283        2.2575162283       -3.6180204605
guidesymcheck> mean and sd:         0.4673953578        0.3962122270 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9654074495        3.3462379129       -3.6625011692
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41249 E=    -120.780631899976     steps=   95 RMS= 0.56647E-02 Markov E=    -120.547415946645     t=     2505.9
guidesymopt> initial guidesym value for identity orientation=    -20.29513235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84325025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34854139     iterations=     7 aa     0.976719        0.249596        -2.68395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52323544     iterations=    14 aa     -1.56600         1.12479        -1.04223    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09004848     iterations=    19 aa     -2.14581       -0.395546        -3.56594    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18481771     iterations=    15 aa      2.22623       -0.575484        0.772475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35403665     iterations=     9 aa      1.47600       -0.762723         1.66981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09004848     iterations=     7 aa     0.516936       -0.792323       -0.360322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84325025     iterations=    14 aa      1.73608         1.53065       -0.675590E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84325025     iterations=    19 aa     0.135894       -0.942106         1.72989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09004848     iterations=    11 aa      1.07881         2.30742        -1.21132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35403665     iterations=    11 aa      1.63634       -0.582575         1.86720    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18481771     iterations=    44 aa    -0.992361        0.276713         1.25970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34424404     iterations=    12 aa    -0.864100        -1.06566        -1.41103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41528952     iterations=    19 aa     0.818390        0.984304         1.90896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09004848     iterations=    12 aa     -2.06792        -1.83177         1.40242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84325025     iterations=    18 aa    -0.209616E-01     2.45081        0.765258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84325025     iterations=    28 aa     0.716677       -0.930744         2.64967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41528952     iterations=     7 aa     -1.26673         1.81386       -0.901834    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18481771     iterations=    13 aa     0.552326         1.02605        -2.01034    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18481771     iterations=    10 aa     0.825793        -2.03585       -0.256475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84325025     iterations=    12 aa    -0.230016       -0.832354        0.962970    
guidesymopt> BEST orientation guidesym value     -21.18481771     for aa    -0.9923610457        0.2767131107         1.259696882     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7806319     RMS=    0.5664686263E-02
guidesymcheck> mean and sd:         0.4700083308        0.4400883486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.2048459605        2.2048459605       -3.7219173045
guidesymcheck> mean and sd:         0.4323788313        0.3528235071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6841953265        3.8890412870       -3.7219173045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41250 E=    -119.117317874371     steps=  150 RMS= 0.50275E-02 Markov E=    -120.780631899976     t=     2506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41251 E=    -120.780850954101     steps=   57 RMS= 0.55474E-02 Markov E=    -120.780631899976     t=     2506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41252 E=    -119.662341709648     steps=   81 RMS= 0.77557E-02 Markov E=    -120.780850954101     t=     2506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41253 E=    -120.087691932378     steps=   68 RMS= 0.68632E-02 Markov E=    -120.780850954101     t=     2506.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41254 E=    -119.720029618269     steps=  182 RMS= 0.57289E-02 Markov E=    -120.780850954101     t=     2506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41255 E=    -120.106469395333     steps=   60 RMS= 0.71382E-02 Markov E=    -120.780850954101     t=     2506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41256 E=    -120.420885981765     steps=   75 RMS= 0.46611E-02 Markov E=    -120.780850954101     t=     2506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41257 E=    -120.780962136014     steps=   80 RMS= 0.48221E-02 Markov E=    -120.780850954101     t=     2506.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41258 E=    -119.790428019400     steps=  103 RMS= 0.48864E-02 Markov E=    -120.780962136014     t=     2506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41259 E=    -119.953316555525     steps=   60 RMS= 0.55863E-02 Markov E=    -120.780962136014     t=     2506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41260 E=    -120.270664784198     steps=   99 RMS= 0.60730E-02 Markov E=    -120.780962136014     t=     2506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41261 E=    -119.568754426441     steps=   68 RMS= 0.78608E-02 Markov E=    -120.780962136014     t=     2506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41262 E=    -118.939230157562     steps=   81 RMS= 0.66142E-02 Markov E=    -120.780962136014     t=     2506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41263 E=    -120.352026181541     steps=  123 RMS= 0.79551E-02 Markov E=    -120.780962136014     t=     2506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41264 E=    -120.114079124833     steps=  124 RMS= 0.63768E-02 Markov E=    -120.780962136014     t=     2506.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41265 E=    -120.589156775684     steps=  127 RMS= 0.73846E-02 Markov E=    -120.780962136014     t=     2506.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41266 E=    -120.589642432420     steps=   98 RMS= 0.61489E-02 Markov E=    -120.780962136014     t=     2506.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41267 E=    -119.188369910667     steps=  112 RMS= 0.72934E-02 Markov E=    -120.780962136014     t=     2507.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41268 E=    -120.046307073749     steps=   76 RMS= 0.69800E-02 Markov E=    -120.780962136014     t=     2507.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41269 E=    -120.170157128580     steps=   78 RMS= 0.70738E-02 Markov E=    -120.780962136014     t=     2507.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41270 E=    -119.854033784769     steps=   73 RMS= 0.70340E-02 Markov E=    -120.780962136014     t=     2507.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41271 E=    -120.271956544078     steps=  133 RMS= 0.61957E-02 Markov E=    -120.780962136014     t=     2507.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41272 E=    -120.087450745654     steps=   80 RMS= 0.69688E-02 Markov E=    -120.780962136014     t=     2507.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41273 E=    -120.346136723242     steps=   81 RMS= 0.65596E-02 Markov E=    -120.780962136014     t=     2507.3
guidesymopt> initial guidesym value for identity orientation=    -20.39677434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94773465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13868457     iterations=    35 aa     -2.19115        0.553972        0.610478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45645790     iterations=    12 aa     0.891338E-01   -0.493351E-01     1.65669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94773465     iterations=    26 aa     0.305608       -0.975391         2.06962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92322842     iterations=    19 aa    -0.111217        -2.20599         1.22416    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94773465     iterations=    18 aa    -0.191201       -0.860698         1.10770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92322842     iterations=    21 aa      2.27885        -1.91847         1.86163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19627097     iterations=     9 aa      1.82397       -0.840207E-01   -0.112861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94773465     iterations=    21 aa    -0.418758       -0.734011        0.545997    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13868457     iterations=    13 aa     0.307178E-01    -1.03696        -1.36059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94773465     iterations=    18 aa     -1.02138         2.42942         1.09059    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29734372     iterations=     7 aa      2.43219        0.723287         1.21462    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29734372     iterations=    13 aa    -0.186574        0.962247       -0.855502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67882687     iterations=    12 aa     -1.23688         2.07886         1.29681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77265266     iterations=    13 aa      1.02004        0.251299       -0.835624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67882687     iterations=    13 aa      2.35501       -0.516221        -1.28496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13868457     iterations=    12 aa     -1.91124         1.10534        0.309346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61663791     iterations=     9 aa      1.56859        0.689450        0.931777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13868457     iterations=    11 aa     -2.29567        0.212379        0.771599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94773465     iterations=    16 aa     0.592114         2.30055        0.555916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94773465     iterations=    23 aa     -2.51064         1.71104         1.31586    
guidesymopt> BEST orientation guidesym value     -21.29734372     for aa      2.432185215        0.7232874033         1.214624055     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3461367     RMS=    0.6559602133E-02
guidesymcheck> mean and sd:         0.4264255338        0.3692880576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7984491815        1.7984491815       -3.7652080733
guidesymcheck> mean and sd:         0.4583602751        0.4325883370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.2127614291        4.0112106106       -3.7652080733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41274 E=    -120.345459707315     steps=   89 RMS= 0.75488E-02 Markov E=    -120.346136723242     t=     2507.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41275 E=    -120.338205696834     steps=   71 RMS= 0.69193E-02 Markov E=    -120.345459707315     t=     2507.4
guidesymopt> initial guidesym value for identity orientation=    -20.42751345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90453193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55356578     iterations=    12 aa    -0.244509        0.199110         2.67758    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91400175     iterations=    11 aa     0.739617        0.943222        0.660758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33841227     iterations=     5 aa    -0.292516        0.264246        -2.38693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50923034     iterations=     7 aa     -1.09045        -1.65897         1.17886    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18064422     iterations=    12 aa     0.624087       -0.715784       -0.102311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50923034     iterations=    10 aa    -0.661970E-01     1.85112         2.34698    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18064422     iterations=    24 aa    -0.573301        -1.08714        -2.27597    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31768233     iterations=    11 aa     -1.13801       -0.823565         2.73369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31768233     iterations=    20 aa     0.101152         1.03550        -1.39897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78283319     iterations=     8 aa    -0.380140         1.20453         2.09039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90453193     iterations=     8 aa      2.05315        -1.57023        -1.21234    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31768233     iterations=    27 aa    -0.387809        0.875928       -0.457794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18064422     iterations=    10 aa     -2.36649       -0.225745        0.951711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50679704     iterations=    10 aa    -0.790634E-01    0.488960         1.85711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47908173     iterations=    10 aa    -0.211759         1.99621        -1.24692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38737414     iterations=     7 aa     0.489206         1.54837        -1.22570    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31768233     iterations=     9 aa    -0.465606        0.830694       -0.284208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18064422     iterations=    16 aa     -1.24322         1.81385       -0.192900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78283319     iterations=    11 aa    -0.678018         1.20298         2.43690    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31768233     iterations=    11 aa      2.21283       -0.584185        0.709300    
guidesymopt> BEST orientation guidesym value     -21.31768233     for aa    -0.4656058652        0.8306941991       -0.2842079661     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3382057     RMS=    0.6919281773E-02
guidesymcheck> mean and sd:         0.4600312105        0.4291165981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.1775004056        2.1775004056       -3.7562764926
guidesymcheck> mean and sd:         0.4250099907        0.3592908935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.7651739783        3.9426743839       -3.7562764926
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41276 E=    -119.095005782534     steps=  140 RMS= 0.63139E-02 Markov E=    -120.338205696834     t=     2507.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41277 E=    -119.904745582217     steps=   81 RMS= 0.78029E-02 Markov E=    -120.338205696834     t=     2507.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41278 E=    -120.350272639037     steps=   90 RMS= 0.71399E-02 Markov E=    -120.338205696834     t=     2507.6
guidesymopt> initial guidesym value for identity orientation=    -20.46119032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53136519    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00057149     iterations=    13 aa    -0.958926        0.587812        -2.44464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62281126     iterations=    16 aa      3.11791       -0.645952        0.352958    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25403941     iterations=    10 aa    -0.138018        -1.08129        -1.64733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62238389     iterations=     7 aa    -0.229141E-01    -2.11161        -1.96422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00057149     iterations=    20 aa      2.45393       -0.678561       -0.981537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43813377     iterations=     7 aa      1.41014       -0.171042E-01    0.914073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00057149     iterations=    17 aa    -0.839171       -0.239845       -0.929967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46197859     iterations=    21 aa      2.61556       -0.570672        -2.21715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80707091     iterations=    13 aa     -2.15875         1.14994        -1.26328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80707091     iterations=    18 aa      1.00757        0.291863       -0.716879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44679684     iterations=     6 aa     -1.09840         1.98624        0.970794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29205860     iterations=     5 aa      2.42288        0.801734         1.23539    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29205860     iterations=     6 aa     -1.15672       -0.641957         2.54588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00057149     iterations=    21 aa     0.385614       -0.979809         2.17510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21131617     iterations=    19 aa     -1.47853        -2.33861        0.684700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62281126     iterations=     8 aa     -2.26445        -1.85607       -0.132981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46197859     iterations=    13 aa    -0.106457        -1.41560       -0.196597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00057149     iterations=    14 aa      2.17381        -1.73401        -1.23101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94597587     iterations=    12 aa    -0.132555         1.41124         1.95593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58264018     iterations=     9 aa      1.53016         2.26048         1.24486    
guidesymopt> BEST orientation guidesym value     -21.29205860     for aa      2.422877574        0.8017344036         1.235386338     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3502726     RMS=    0.7139891076E-02
guidesymcheck> mean and sd:         0.4298449273        0.3506734367 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6796006683        1.6796006683       -3.7634538315
guidesymcheck> mean and sd:         0.4641113344        0.4237074246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.1656438502        3.8452445185       -3.7634538315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41279 E=    -120.779818616552     steps=   59 RMS= 0.79180E-02 Markov E=    -120.350272639037     t=     2507.7
guidesymopt> initial guidesym value for identity orientation=    -20.33772337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91990059    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20006740     iterations=    12 aa     0.744066        -2.07386       -0.306246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25869884     iterations=     9 aa     -2.10811       -0.424164        -1.72230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28933933     iterations=     6 aa     -1.70523        0.716615         1.53504    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23667201     iterations=    10 aa     -2.14123        -1.63143         1.37503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89456414     iterations=    16 aa      1.18053       -0.703053        -1.86156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91990059     iterations=    20 aa      1.93975        -2.19137        -1.27401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49497856     iterations=    16 aa      2.06674        -2.25986        0.654257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91990059     iterations=    18 aa     0.179297         2.42242        0.690217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69215184     iterations=     7 aa    -0.749557        -1.83610         2.05780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20006740     iterations=    11 aa     -1.55927        -2.04349        -1.26958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49497856     iterations=     8 aa     0.482821       -0.935745E-01    -1.88037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91990059     iterations=    17 aa      2.21055        0.824078       -0.429542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20006740     iterations=    22 aa      2.45150        0.659794         1.23234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91990059     iterations=    10 aa     0.507844E-01     2.44588        0.737158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45079596     iterations=     8 aa     -1.01052        -1.64333         1.26493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20006740     iterations=    13 aa    -0.744129        0.615050        0.486214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51028078     iterations=    18 aa     -1.84461         1.48964       -0.226795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20006740     iterations=    12 aa      1.52923        -1.57055        0.175795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36402509     iterations=    21 aa    -0.281833         2.15099        -1.48604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20006740     iterations=    14 aa      2.45110        0.471646         1.17589    
guidesymopt> BEST orientation guidesym value     -21.23667201     for aa     -2.141227426        -1.631429240         1.375029720     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7798186     RMS=    0.7917961676E-02
guidesymcheck> mean and sd:         0.3788071284        0.2460236509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.2218850805        1.2218850805       -2.8240749500
guidesymcheck> mean and sd:         0.4072771189        0.2930094516 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.3642456006        1.8098010125       -2.8321735961
       8        1.3710083011        1.7445897869       -3.6277666237
guidesymcheck> suggest replacing atom        8 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41280 E=     -119.2524925080 steps=   45 RMS= 0.77583E-02                               t=     2507.8
guidesymcheck> suggest replacing atom       30 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41281 E=     -120.3654524187 steps=   85 RMS= 0.53672E-02                               t=     2507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41282 E=    -119.310015614038     steps=  130 RMS= 0.61875E-02 Markov E=    -120.779818616552     t=     2507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41283 E=    -120.780274884108     steps=   61 RMS= 0.79789E-02 Markov E=    -120.779818616552     t=     2507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41284 E=    -120.509080602106     steps=   71 RMS= 0.74244E-02 Markov E=    -120.780274884108     t=     2508.0
guidesymopt> initial guidesym value for identity orientation=    -20.29713430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50424143    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17776646     iterations=    10 aa     -2.13682        -1.61535         1.37075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95459852     iterations=    14 aa    -0.814335        0.549504        0.650498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59990262     iterations=    13 aa     -1.61270         1.82044       -0.285111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54422603     iterations=     7 aa     -1.46083        -2.26316        0.148546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50277220     iterations=    16 aa    -0.865435        -1.80446         1.39929    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17776646     iterations=    10 aa     0.959521E-01     2.34536       -0.898107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53277486     iterations=    14 aa    -0.843235       -0.121116         1.04984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95459852     iterations=    11 aa      2.21699       -0.570495        0.766530    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17776646     iterations=    17 aa     0.320228         2.36505       -0.986823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71501850     iterations=    13 aa     0.644252        -2.30490         1.57736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26536564     iterations=    11 aa     0.283608E-01    0.717088       -0.337458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39595671     iterations=     9 aa      1.98085        -1.60050         1.44302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40753059     iterations=    12 aa     -1.74006        -2.21393       -0.182600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50424143     iterations=    17 aa     -2.91533        0.719827        0.165711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43478512     iterations=    15 aa     0.341377        -1.92038        -1.75767    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95459852     iterations=    11 aa      1.83290        -1.22928        0.402407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50424143     iterations=    16 aa     -3.02778       -0.316815        0.227541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85382160     iterations=    10 aa    -0.892949        0.815935        -2.83507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05826849     iterations=     9 aa    -0.662944        -1.79449        -1.77056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95459852     iterations=    18 aa      2.06069         2.08184         1.51003    
guidesymopt> BEST orientation guidesym value     -21.17776646     for aa     0.9595207610E-01     2.345356022       -0.8981067654     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5090806     RMS=    0.7424365231E-02
guidesymcheck> mean and sd:         0.4268007916        0.3383186596 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.5413438832        1.5413438832       -3.3971787372
      30        1.5549415593        1.5549415593       -2.9057597232
guidesymcheck> suggest replacing atom       30 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41285 E=     -119.8916065892 steps=   46 RMS= 0.79537E-02                               t=     2508.0
guidesymcheck> suggest replacing atom       47 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41286 E=     -120.5385632122 steps=  111 RMS= 0.74203E-02                               t=     2508.1
guidesymcheck> mean and sd:         0.3786350722        0.2501085394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.5090806     to     -120.5385632    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41287 E=    -119.354167851793     steps=  159 RMS= 0.67327E-02 Markov E=    -120.538563212166     t=     2508.2
guidesymopt> initial guidesym value for identity orientation=    -20.28360884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68132119    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68051193     iterations=    12 aa      2.45553        0.885179E-01     1.21187    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68132119     iterations=    14 aa    -0.850330       -0.713209         2.51689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09374456     iterations=    11 aa    -0.601876         1.17096        -1.61817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42080707     iterations=     8 aa      2.43049         1.80501       -0.110008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14755850     iterations=    11 aa     -1.79922        0.505300         2.33933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55670587     iterations=    16 aa     0.842100        0.810805        0.446867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13935575     iterations=    11 aa     0.905627         1.56764         1.47018    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68132119     iterations=    11 aa    -0.809489       -0.853237         2.71551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68132119     iterations=     8 aa    -0.199296        0.854274        -1.28268    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73964387     iterations=    10 aa      2.47013        0.508143         1.62052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41592966     iterations=     9 aa      1.41886         1.44444       -0.395479E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24482521     iterations=     9 aa     0.372650        -2.14709        0.910086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24510918     iterations=    14 aa     -1.71971       -0.447725        0.112499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24282634     iterations=     9 aa     -2.64047        0.118020       -0.542836    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73964387     iterations=     8 aa    -0.243073        -2.02485       -0.580952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13131488     iterations=    11 aa      1.86814         1.22322        -1.46023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53170685     iterations=     9 aa    -0.906071         3.06432        -1.35272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53170685     iterations=     7 aa     0.965208       -0.273042        -1.79275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67475136     iterations=    14 aa      2.34273        -1.49246        -1.03781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16066465     iterations=     9 aa      1.15546        0.920024E-01    0.360491    
guidesymopt> BEST orientation guidesym value     -20.73964387     for aa    -0.2430731471        -2.024852086       -0.5809523423     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5385632     RMS=    0.6732652635E-02
guidesymcheck> mean and sd:         0.4910722486        0.4361770844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.5500086163        2.5500086163       -3.2910641167
guidesymcheck> mean and sd:         0.5621000088        0.5836828276 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.6420645101        5.1920731264       -3.2910641167
      58        2.7319043478        3.9893568404       -3.5144326057
guidesymcheck> suggest replacing atom       58 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41288 E=     -120.2931619968 steps=  117 RMS= 0.77092E-02                               t=     2508.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41289 E=     -119.5533162299 steps=   74 RMS= 0.64896E-02                               t=     2508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41290 E=    -119.668109090907     steps=   58 RMS= 0.52206E-02 Markov E=    -120.538563212166     t=     2508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41291 E=    -118.366205654376     steps=   86 RMS= 0.78933E-02 Markov E=    -120.538563212166     t=     2508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41292 E=    -120.001820280371     steps=  113 RMS= 0.50606E-02 Markov E=    -120.538563212166     t=     2508.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41293 E=    -121.002455531813     steps=  146 RMS= 0.64787E-02 Markov E=    -120.538563212166     t=     2508.6
guidesymopt> initial guidesym value for identity orientation=    -20.13446715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70975615    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86006202     iterations=    23 aa    -0.430891E-01    -1.07102        -1.53736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80617510     iterations=     7 aa     0.750724        -2.45843         1.11235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70975615     iterations=    15 aa     0.424009        -2.19961       -0.619641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12637836     iterations=     9 aa     -2.26819       -0.861290        0.429732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80617510     iterations=    33 aa     -2.31763       -0.288679       -0.604746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72005452     iterations=    12 aa     0.893367         2.05242        0.508085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29213152     iterations=    15 aa    -0.836223         2.13328        -2.19726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72005452     iterations=    13 aa      2.11640        -1.53714        -1.30756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29213152     iterations=    11 aa     0.990802         1.23392        0.786329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66710775     iterations=    21 aa     0.971511E-01    -1.97470       -0.445409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66710775     iterations=    12 aa     -1.37840        0.227737         1.75575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25924662     iterations=     7 aa      1.13009       -0.464961       -0.959967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70975615     iterations=    12 aa    -0.946353E-01     1.03377        -1.19215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72005452     iterations=    11 aa      2.27397        -1.00547        -1.15136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29213152     iterations=    11 aa     -1.27383        -1.01543        0.425181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80617510     iterations=    14 aa     -1.83417         2.17477        -1.34165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53087061     iterations=    10 aa     -2.00471         1.34395         1.59314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53087061     iterations=    10 aa      2.42427       -0.668172        -1.69432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70975615     iterations=    11 aa     -1.13147       -0.689191         2.46318    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86006202     iterations=    13 aa     0.717699       -0.635005        0.855292E-01
guidesymopt> BEST orientation guidesym value     -20.86006202     for aa     0.7176987719       -0.6350054723        0.8552921427E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0024555     RMS=    0.6478691195E-02
guidesymcheck> mean and sd:         0.4566944347        0.3261403788 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4511825302        0.3559339380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9957680973        3.0861621362       -2.9793223737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41294 E=    -120.949485723633     steps=   78 RMS= 0.73705E-02 Markov E=    -121.002455531813     t=     2508.7
guidesymopt> initial guidesym value for identity orientation=    -20.32777505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74760251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55708467     iterations=     9 aa     0.594904        -1.25923         1.35850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32617241     iterations=    13 aa     0.246225        -1.71624        0.557516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64485579     iterations=    17 aa     0.956813E-01    0.974253         1.48598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27137292     iterations=     8 aa    -0.720774        -3.00298       -0.345416    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76833755     iterations=    18 aa     0.844832         1.04980        -2.57103    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23393983     iterations=    13 aa      1.14691        0.274176         1.89126    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23393983     iterations=    13 aa     0.599236       -0.790122       -0.202320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33944827     iterations=     8 aa     -2.59569       -0.314967        -1.77643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23345785     iterations=     6 aa    -0.803942        -1.37621        -1.05341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46052536     iterations=     8 aa      1.62677       -0.626602E-01    0.211362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76833755     iterations=    19 aa     -1.82927        -2.02219        -1.41205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76833755     iterations=    21 aa      1.82952        -1.21304        0.256354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26912784     iterations=     8 aa     -1.07824        0.954944        0.521677    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23393983     iterations=    11 aa     0.242449         2.31341       -0.954312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26138001     iterations=     9 aa      1.31429        -1.02017        -1.61102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55173515     iterations=     9 aa     0.268892         1.22977        -1.03723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33212854     iterations=     9 aa      1.10064         2.96062       -0.271336E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41804979     iterations=     7 aa    -0.723573        0.665639        0.841757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20516036     iterations=    12 aa    -0.970738         1.91411        0.408169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23345785     iterations=     9 aa     -1.76892        0.715749         1.54233    
guidesymopt> BEST orientation guidesym value     -21.23393983     for aa     0.2424494853         2.313408649       -0.9543117340     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9494857     RMS=    0.7370518312E-02
guidesymcheck> mean and sd:         0.4210837644        0.3368550240 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.4528674705        1.4528674705       -3.3438995353
      63        1.5358392287        1.5358392287       -3.4670415463
guidesymcheck> suggest replacing atom       63 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41295 E=     -119.7561282099 steps=   55 RMS= 0.73224E-02                               t=     2508.7
guidesymcheck> suggest replacing atom       57 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41296 E=     -119.9280676349 steps=   77 RMS= 0.74257E-02                               t=     2508.8
guidesymcheck> mean and sd:         0.4023697992        0.3031419811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41297 E=    -119.209859340614     steps=   87 RMS= 0.67031E-02 Markov E=    -120.949485723633     t=     2508.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41298 E=    -121.042471028620     steps=  148 RMS= 0.72643E-02 Markov E=    -120.949485723633     t=     2508.9
guidesymopt> initial guidesym value for identity orientation=    -20.31045382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59405412    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70037923     iterations=    21 aa     0.546476        -1.18279         2.18261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59405412     iterations=    12 aa    -0.259344        -2.34414       -0.976662    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15552361     iterations=    17 aa    -0.287714        -1.95733        -2.29168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43083177     iterations=    19 aa      2.01329        0.453139        -1.05851    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70037923     iterations=    18 aa     -1.17662        0.531135        -2.14425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99860538     iterations=    10 aa     0.736730       -0.445151       -0.636183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61215344     iterations=    12 aa     0.918066        -2.11182       -0.844818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33194360     iterations=    11 aa     0.163006       -0.662186E-01     1.71817    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05006041     iterations=    11 aa      1.13465        0.299898         2.04024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33194360     iterations=    10 aa    -0.107860       -0.146118        -1.91524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43423383     iterations=    11 aa      1.28409        -1.25200         2.17514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09412065     iterations=    11 aa    -0.170487E-01    -2.74970         1.30425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34856996     iterations=    17 aa     0.422832        -1.88692       -0.210830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43697537     iterations=     8 aa    -0.730672        -2.43915        0.283147    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05006041     iterations=    12 aa     0.790371E-01    -1.01530        -1.15332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01080090     iterations=    15 aa     -1.96968        0.208090         1.78256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29014650     iterations=    11 aa    -0.333793E-01    -2.34476         1.20995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70037923     iterations=    23 aa     -3.16959        0.843656         1.58739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31604999     iterations=    12 aa     0.149469E-01   -0.364347E-02    0.154934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43083177     iterations=    19 aa     -2.40847         1.13419         1.87883    
guidesymopt> BEST orientation guidesym value     -21.05006041     for aa     0.7903714705E-01    -1.015304219        -1.153317823     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0424710     RMS=    0.7264297212E-02
guidesymcheck> mean and sd:         0.4059185754        0.3180654663 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8876788062        1.8876788062       -3.5177421316
guidesymcheck> mean and sd:         0.4231879630        0.3354913397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8874051839        2.3504738353       -3.3284782182
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41299 E=    -121.110107931532     steps=   87 RMS= 0.64843E-02 Markov E=    -121.042471028620     t=     2509.0
guidesymopt> initial guidesym value for identity orientation=    -20.21751578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57188491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67996213     iterations=    11 aa     -1.15802        0.558589        -2.24708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44484922     iterations=    21 aa      1.38430       -0.969804       -0.720452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33937691     iterations=     8 aa     0.844098         1.71717        0.347854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12816674     iterations=     5 aa     0.895726        -1.13380        -2.03043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07382056     iterations=     9 aa     -1.00832        0.849729       -0.343070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27176694     iterations=    11 aa     -1.27629         1.41717         1.23168    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96345115     iterations=    14 aa     -1.55202         1.52213        0.889161E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42508775     iterations=     9 aa     0.723399E-02     1.24174        -2.11705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34225551     iterations=    17 aa     -1.14590        -2.15243        0.130977    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27176694     iterations=     9 aa     -1.93761        0.896869         1.73302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31756166     iterations=     8 aa     -1.34122        -1.74804        -1.31052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31756166     iterations=    18 aa     -1.32286        0.357643         1.58109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23061026     iterations=    10 aa     -3.12247       -0.218231E-01   -0.151220E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17408408     iterations=     9 aa     -1.97054       -0.452884        -1.78392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67996213     iterations=    11 aa    -0.188429         2.30526        0.942415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67996213     iterations=    13 aa     -1.15673        0.338433        -1.96496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96639759     iterations=     8 aa     -1.42512         1.63224       -0.895391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27462623     iterations=    14 aa      1.63849         2.55550       -0.212570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31756166     iterations=    11 aa     0.848147         1.13686        -1.76771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96639759     iterations=     6 aa     -1.97807        0.511028       -0.170943    
guidesymopt> BEST orientation guidesym value     -20.96345115     for aa     -1.552017812         1.522128459        0.8891607863E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1101079     RMS=    0.6484300082E-02
guidesymcheck> mean and sd:         0.4265823370        0.3174691818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.3877382987        1.3877382987       -3.4896714978
guidesymcheck> mean and sd:         0.4207292775        0.3250661494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7693914601        1.9340747223       -3.3205600030
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41300 E=    -119.471145368832     steps=  145 RMS= 0.77358E-02 Markov E=    -121.110107931532     t=     2509.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41301 E=    -120.762521616650     steps=  107 RMS= 0.50370E-02 Markov E=    -121.110107931532     t=     2509.2
guidesymopt> initial guidesym value for identity orientation=    -20.26218926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70328881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02994728     iterations=     7 aa     -1.10587         1.91035       -0.184246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65093999     iterations=    11 aa      2.06217         1.25360         1.00583    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02994728     iterations=    12 aa    -0.586808         2.16381       -0.469695    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02994728     iterations=     8 aa      1.01516       -0.145393         1.35892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30666582     iterations=    15 aa     0.228829        0.558271E-01     3.03528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67445781     iterations=     9 aa    -0.819071       -0.666555       -0.181997    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02994728     iterations=     8 aa     -2.40848       -0.199790         1.00877    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02994728     iterations=    11 aa    -0.291292         2.25392       -0.614681    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02994728     iterations=    10 aa     0.988211       -0.209389         1.23787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14687001     iterations=    12 aa      1.79589        0.517422        -2.34849    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02994728     iterations=    19 aa    -0.488225        -1.04673        -2.05181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14687001     iterations=     7 aa     -2.54246       -0.253920        -2.01677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31083371     iterations=     7 aa     0.523009        0.274920        0.345161    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02994728     iterations=     8 aa      1.13256        0.574712         2.43883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10612796     iterations=    18 aa    -0.792481        0.591897         1.04910    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02994728     iterations=    12 aa     -1.58056         1.53598        0.122900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54813962     iterations=    26 aa      1.90319        0.531956        -1.07146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70328881     iterations=    20 aa      1.50515        -2.27620         1.15415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70328881     iterations=    11 aa     0.491032        0.657690        0.224798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24776653     iterations=    12 aa     -1.47254         1.29961         1.38933    
guidesymopt> BEST orientation guidesym value     -21.02994728     for aa      1.132561879        0.5747123162         2.438833247     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.7625216     RMS=    0.5037002300E-02
guidesymcheck> mean and sd:         0.4178569113        0.3513343015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7387793202        1.7387793202       -3.4688379105
guidesymcheck> mean and sd:         0.3940018706        0.2847975588 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5187670613        1.8513230423       -3.5080348180
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41302 E=    -120.130078990896     steps=   93 RMS= 0.70498E-02 Markov E=    -120.762521616650     t=     2509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41303 E=    -120.771217654334     steps=   68 RMS= 0.75547E-02 Markov E=    -120.762521616650     t=     2509.3
guidesymopt> initial guidesym value for identity orientation=    -20.21106617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58710699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10539203     iterations=     5 aa    -0.612296       -0.453169        0.460397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06005989     iterations=    10 aa    -0.261908        0.860976       -0.435764E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29161133     iterations=     9 aa      1.31733       -0.878578       -0.980355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07510177     iterations=    11 aa    -0.631903         2.19753        -1.57759    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94066530     iterations=    12 aa    -0.655871         2.13506       -0.426194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35187724     iterations=    16 aa    -0.126776         2.02623         1.03424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12350100     iterations=    13 aa    -0.283460         1.22004       -0.108564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35187724     iterations=    17 aa     -1.31035       -0.269945        -1.11853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17815239     iterations=    10 aa     0.601493       -0.202487        -1.17141    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94066530     iterations=     9 aa      1.00664       -0.173636         1.32004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29161133     iterations=     7 aa      1.19201         1.08505         1.12734    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94066530     iterations=    13 aa     0.364331         2.33333       -0.892663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58710699     iterations=    20 aa     0.943006       -0.545557        -2.37077    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94066530     iterations=    10 aa     -2.27252        0.429110        0.759624    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94066530     iterations=    14 aa      1.03213       -0.108990         1.43904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19904098     iterations=    13 aa    -0.344646E-01   -0.214844        0.941992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96031880     iterations=     9 aa    -0.528805       -0.113312        -1.65071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61721706     iterations=     7 aa     -1.04782       -0.710312         2.31329    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94066530     iterations=     9 aa      1.12621        0.293925         2.08195    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94066530     iterations=    11 aa     0.551875E-01     2.31352       -0.764237    
guidesymopt> BEST orientation guidesym value     -20.94066530     for aa    -0.6558707809         2.135056455       -0.4261940079     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7712177     RMS=    0.7554671001E-02
guidesymcheck> mean and sd:         0.4156176205        0.3248736425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5048843603        1.5048843603       -3.3908119973
guidesymcheck> mean and sd:         0.4241347022        0.3508182876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6779818525        1.7950242651       -3.3988552332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41304 E=    -120.773363231765     steps=   53 RMS= 0.59320E-02 Markov E=    -120.771217654334     t=     2509.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41305 E=    -120.868379895996     steps=  109 RMS= 0.63784E-02 Markov E=    -120.773363231765     t=     2509.4
guidesymopt> initial guidesym value for identity orientation=    -20.19620872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55739227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14424564     iterations=     8 aa     0.428477         2.59950        0.685455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39313696     iterations=    11 aa      1.28332         1.67095        0.219469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44319813     iterations=    12 aa    -0.825386       -0.479097       -0.617501E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93084836     iterations=     8 aa    -0.619117         2.18766       -0.427556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40002903     iterations=    10 aa     -1.51672         1.06044         1.90261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33198698     iterations=    22 aa     -1.06576        0.269245        -1.07969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11626812     iterations=    10 aa    -0.397543        -1.74531       -0.485738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55739227     iterations=    14 aa     0.420167        0.814026        0.774458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16014144     iterations=     9 aa     -2.37660       -0.919097        0.458993E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29345776     iterations=    14 aa    -0.809696         1.78482         1.01947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27507163     iterations=     6 aa     0.687223       -0.788198E-01    -1.90748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55739227     iterations=    25 aa     0.839717        0.334861       -0.557607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17013335     iterations=     7 aa    -0.683137        -1.81231         2.04037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07568442     iterations=     7 aa      1.18411       -0.347981       -0.970437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30159961     iterations=     9 aa    -0.125461        -1.94456       -0.530503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17013335     iterations=    17 aa     0.411618E-02    -2.28247         2.44312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47981442     iterations=     9 aa     0.585997         1.19007        -2.53485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16014144     iterations=     7 aa    -0.181364        0.848591         2.82073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40002903     iterations=     8 aa    -0.822269        -1.45104       -0.363209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47981442     iterations=     8 aa      2.27551        0.115383E-01    0.683959    
guidesymopt> BEST orientation guidesym value     -20.93084836     for aa    -0.6191165292         2.187662697       -0.4275564803     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8683799     RMS=    0.6378372868E-02
guidesymcheck> mean and sd:         0.4126988433        0.3521431699 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        1.4894380671        1.4894380671       -3.4010535790
      57        1.5665370167        1.5665370167       -3.2753499986
      50        1.6439228803        1.6439228803       -2.7026258284
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41306 E=     -120.4755714676 steps=  101 RMS= 0.65243E-02                               t=     2509.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41307 E=     -120.5178912303 steps=   72 RMS= 0.63771E-02                               t=     2509.6
guidesymcheck> mean and sd:         0.3921874979        0.3171730791 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6555961072        1.8593807730       -3.6074462727
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41308 E=    -120.509652629850     steps=   65 RMS= 0.66644E-02 Markov E=    -120.868379895996     t=     2509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41309 E=    -120.497787499017     steps=   73 RMS= 0.66554E-02 Markov E=    -120.868379895996     t=     2509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41310 E=    -119.854129845892     steps=  126 RMS= 0.73007E-02 Markov E=    -120.868379895996     t=     2509.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41311 E=    -120.495747860921     steps=  181 RMS= 0.65410E-02 Markov E=    -120.868379895996     t=     2509.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41312 E=    -118.866776280575     steps=  151 RMS= 0.48238E-02 Markov E=    -120.868379895996     t=     2509.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41313 E=    -120.978369983774     steps=   83 RMS= 0.65293E-02 Markov E=    -120.868379895996     t=     2509.9
guidesymopt> initial guidesym value for identity orientation=    -20.15478130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44149451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44149451     iterations=    13 aa     0.957934        0.549041E-01    -1.17069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08447541     iterations=    10 aa     -1.55825       -0.275030        0.507016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19010571     iterations=    23 aa     0.914864E-01    0.311442E-01     2.68797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90715064     iterations=    12 aa    -0.825743         2.13040       -0.315483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44149451     iterations=    21 aa      1.34029        -2.34782         1.28825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60893875     iterations=     8 aa    -0.125470         1.50462       -0.479950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75455500     iterations=    10 aa    -0.645138        -1.48921         1.15982    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90715064     iterations=     9 aa     0.804779       -0.409106        0.805959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19010571     iterations=    12 aa     -3.04861        0.528301        0.810888E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90715064     iterations=    14 aa     0.924405       -0.199625         1.28340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88287694     iterations=     8 aa      2.63161        0.602947        -1.45763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08487122     iterations=     9 aa     -1.01827        -1.06779       -0.936137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69807126     iterations=     7 aa     -1.91818       -0.670946         1.38582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58045163     iterations=    14 aa     -1.02646        -2.26779        -1.17166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19010571     iterations=    19 aa     0.480698E-01   -0.515700E-01    0.392005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97627700     iterations=     9 aa      2.55835        0.449639E-02   -0.442410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64593912     iterations=     7 aa    -0.728501        -1.43788        -1.72590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93737818     iterations=    13 aa     0.838605         1.79828        -2.30181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35167173     iterations=     7 aa     -1.06792        0.406867        -1.34189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11223720     iterations=    17 aa     -1.86061        0.739005         2.24434    
guidesymopt> BEST orientation guidesym value     -20.90715064     for aa    -0.8257426332         2.130402631       -0.3154828101     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9783700     RMS=    0.6529343079E-02
guidesymcheck> mean and sd:         0.3907788530        0.3346084418 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5473083998        1.5473083998       -2.8626624393
      13        1.6940609832        1.6940609832       -3.0689830115
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41314 E=     -120.4013408420 steps=   59 RMS= 0.59485E-02                               t=     2510.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41315 E=     -120.4430273589 steps=   38 RMS= 0.77829E-02                               t=     2510.0
guidesymcheck> mean and sd:         0.3947044059        0.3430429192 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.4933391221        2.0802807399       -2.9051037641
      37        1.6026908085        1.7866650386       -3.6693664075
guidesymcheck> suggest replacing atom       37 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41316 E=     -120.6633315862 steps=   58 RMS= 0.56390E-02                               t=     2510.0
guidesymcheck> suggest replacing atom       57 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41317 E=     -120.2705806788 steps=   73 RMS= 0.69774E-02                               t=     2510.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41318 E=    -120.863499004580     steps=  110 RMS= 0.64768E-02 Markov E=    -120.978369983774     t=     2510.1
guidesymopt> initial guidesym value for identity orientation=    -19.99621559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00030383    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84867644     iterations=    11 aa    -0.975635       -0.846290        -2.82540    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84867644     iterations=    11 aa     0.655010       -0.559215        0.316668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.52781189     iterations=    12 aa    -0.770380         1.38228       -0.448772E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16744745     iterations=     7 aa     -1.52503         1.00527       -0.682071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39537898     iterations=     9 aa     0.291234         1.03105        -1.86562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56537392     iterations=    12 aa     0.437230       -0.415092         1.21944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67263736     iterations=     7 aa     0.809891         2.47542        -1.43810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38126828     iterations=    12 aa    -0.111796        -1.26918         1.87008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16744745     iterations=     9 aa     -1.76629       -0.300641        0.396525    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84867644     iterations=    10 aa     0.623286       -0.591407        0.218247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30513382     iterations=    21 aa     0.544515E-01    -2.43266        0.865401    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84867644     iterations=     9 aa     0.967509       -0.104171E-01     1.61093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16744745     iterations=    12 aa     0.746331        -1.38031        -1.58750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84739714     iterations=     9 aa      1.61585        -1.25226        0.722419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38126828     iterations=    12 aa    -0.917991         1.04155        -2.24428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16744745     iterations=     7 aa    -0.596662         2.03506        -1.59655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79534146     iterations=     6 aa      2.00005       -0.277266        -2.13638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30513382     iterations=    13 aa     -1.90703        -1.23331       -0.165855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52781189     iterations=    11 aa      1.40922         1.43450        -1.92255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52781189     iterations=    13 aa    -0.956587         1.26371        0.173259    
guidesymopt> BEST orientation guidesym value     -20.84867644     for aa     0.9675085183       -0.1041707081E-01     1.610932929     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8634990     RMS=    0.6476768406E-02
guidesymcheck> mean and sd:         0.3578184320        0.2967165771 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3945564280        0.3608800043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4866760557        1.7842743330       -3.2611263406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41319 E=    -120.792329153965     steps=   82 RMS= 0.75711E-02 Markov E=    -120.863499004580     t=     2510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41320 E=    -120.677110097962     steps=   71 RMS= 0.64230E-02 Markov E=    -120.863499004580     t=     2510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41321 E=    -120.515462082050     steps=   57 RMS= 0.77619E-02 Markov E=    -120.863499004580     t=     2510.3
guidesymopt> initial guidesym value for identity orientation=    -20.13906276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57740333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75220202     iterations=     8 aa    -0.674351        -1.56222        -1.48069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19999098     iterations=    11 aa     -1.25739         1.44836       -0.987861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46597257     iterations=    23 aa      2.12574       -0.182678       -0.633267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19999098     iterations=    17 aa     -1.70391       -0.795172        0.824085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83316608     iterations=    12 aa    -0.113573         1.85701        0.645557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01833563     iterations=    23 aa     0.658470         1.11670        -1.52243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15857951     iterations=    10 aa    -0.698069E-01    0.526563         1.45410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45199187     iterations=    18 aa     -2.18900       -0.668663       -0.469381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04234666     iterations=     6 aa      2.71832        -1.27876        0.298577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91907928     iterations=    11 aa     -2.48302       -0.142796       -0.150407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73917251     iterations=    10 aa    -0.345731         1.83493         2.45116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37294505     iterations=    14 aa     0.356856        -2.37022        -1.13601    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92803933     iterations=     7 aa     0.468691         2.44111       -0.889850    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92803933     iterations=     7 aa     0.214013       -0.850864       -0.909641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92249022     iterations=     9 aa      1.99170        0.107278E-01    -2.50346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20596980     iterations=     7 aa      1.28822        -1.24101         2.42787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18085470     iterations=     8 aa    -0.104530E-01    0.705300E-01    -2.55398    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92803933     iterations=     9 aa      2.41867         1.70134        -1.32024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75220202     iterations=     7 aa      1.59468         1.41198        -1.94911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93186572     iterations=    13 aa     -1.31301       -0.743950        -1.46463    
guidesymopt> BEST orientation guidesym value     -20.92803933     for aa      2.418668490         1.701336893        -1.320237397     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5154621     RMS=    0.7761931049E-02
guidesymcheck> mean and sd:         0.4133882139        0.3769540529 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3759651123        0.3370239898 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.4852730130        1.5108724869       -3.7122228446
      10        1.6494768143        2.8340201887       -3.2204108121
guidesymcheck> suggest replacing atom       10 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41322 E=     -119.8279675154 steps=   57 RMS= 0.63112E-02                               t=     2510.3
guidesymcheck> suggest replacing atom       30 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41323 E=     -119.6198907982 steps=  146 RMS= 0.45347E-02                               t=     2510.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41324 E=    -120.751175080864     steps=  104 RMS= 0.79502E-02 Markov E=    -120.515462082050     t=     2510.5
guidesymopt> initial guidesym value for identity orientation=    -20.23587655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27980901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22762404     iterations=     9 aa      2.42020       -0.972112        -1.27908    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43876177     iterations=     9 aa     0.585823       -0.870070       -0.980343E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11914215     iterations=     9 aa     -2.04192        0.534384        -1.32814    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73157085     iterations=     8 aa    -0.138324        -2.34073        0.797220    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02926949     iterations=    10 aa     0.879096        0.913673       -0.584746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22762404     iterations=    19 aa      2.42884       -0.195154        -1.04508    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73157085     iterations=     7 aa     -2.29157       -0.282748       -0.686287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43876177     iterations=    12 aa      1.23421        0.136219         1.84564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42272579     iterations=    20 aa      1.81499       -0.816243         1.57925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22762404     iterations=    17 aa      1.51160         1.60432       -0.122881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25591718     iterations=    12 aa      2.17045       -0.890923        -2.41858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22762404     iterations=    10 aa    -0.952773E-01   -0.981187         1.01249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07813346     iterations=    11 aa    -0.780424        0.552039         1.28357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92916200     iterations=     5 aa     0.513559        0.949548         2.30499    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73157085     iterations=    16 aa     0.907487        0.296037       -0.825987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78909934     iterations=    11 aa     -1.47933       -0.413357        -1.62302    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73157085     iterations=    18 aa      1.02832       -0.608287E-01    -1.51128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43876177     iterations=     9 aa      1.13693       -0.175780         1.38622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43876177     iterations=    14 aa     -2.33195       -0.944651         1.40515    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73157085     iterations=    19 aa     -2.37518        0.244310       -0.905274    
guidesymopt> BEST orientation guidesym value     -20.73157085     for aa     -2.375181476        0.2443098330       -0.9052741862     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7511751     RMS=    0.7950160051E-02
guidesymcheck> mean and sd:         0.4777956100        0.3850991600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9823380443        1.9823380443       -3.3965795257
guidesymcheck> mean and sd:         0.4460170567        0.3263569545 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41325 E=    -120.431241116230     steps=  108 RMS= 0.67318E-02 Markov E=    -120.751175080864     t=     2510.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41326 E=    -120.812963922786     steps=   62 RMS= 0.57367E-02 Markov E=    -120.751175080864     t=     2510.6
guidesymopt> initial guidesym value for identity orientation=    -20.26734510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30104880    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39053745     iterations=    14 aa     0.166788        -1.04444         1.68234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83343950     iterations=    18 aa     -1.51131        -1.66461         2.11995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01177573     iterations=     6 aa     -2.92861        0.101069        0.782581    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59021155     iterations=     8 aa     -1.12969       -0.309625         1.93026    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59021155     iterations=    23 aa    -0.749018        0.628455        0.183436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97268676     iterations=    11 aa      1.25136         1.55951         1.27618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97268676     iterations=    14 aa    -0.504350         1.61771        -2.00452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81887236     iterations=     8 aa      1.95016         1.82392        0.247271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49731838     iterations=    12 aa     -1.10535         1.79674       -0.140055    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59021155     iterations=    11 aa      1.25213        -1.77355       -0.181578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76174703     iterations=    15 aa     0.404580       -0.891589        -2.06150    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59021155     iterations=    14 aa     0.933571E-02     1.07528        -1.42658    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85254131     iterations=    14 aa    -0.295523         1.09732         1.94282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49731838     iterations=     8 aa     -2.30582       -0.356565E-01     1.04294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30104880     iterations=    15 aa     0.779614         3.07968        0.424803E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90801981     iterations=    11 aa    -0.700572        0.837997        -1.92116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49731838     iterations=    24 aa     0.604651         2.23250        -1.05793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59021155     iterations=    11 aa     -1.04112        -1.07765         2.82080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76174703     iterations=     8 aa     0.657383       -0.552662        -1.23610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80853790     iterations=    13 aa     -1.47333         1.36206       -0.661968    
guidesymopt> BEST orientation guidesym value     -20.85254131     for aa    -0.2955227686         1.097319503         1.942821962     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8129639     RMS=    0.5736736609E-02
guidesymcheck> mean and sd:         0.4130773717        0.2985603792 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4374323322        0.3680564027 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5995783304        2.6881683999       -3.3902607870
      28        1.9904135664        2.9788637869       -3.0933520641
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41327 E=     -119.9485469932 steps=   39 RMS= 0.61509E-02                               t=     2510.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41328 E=     -119.8336180442 steps=   59 RMS= 0.63645E-02                               t=     2510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41329 E=    -119.816666553076     steps=   90 RMS= 0.75585E-02 Markov E=    -120.812963922786     t=     2510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41330 E=    -119.667489265825     steps=   95 RMS= 0.70474E-02 Markov E=    -120.812963922786     t=     2510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41331 E=    -119.710724680168     steps=   78 RMS= 0.77240E-02 Markov E=    -120.812963922786     t=     2510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41332 E=    -119.370403604758     steps=  146 RMS= 0.79122E-02 Markov E=    -120.812963922786     t=     2510.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41333 E=    -120.046102610838     steps=   78 RMS= 0.79497E-02 Markov E=    -120.812963922786     t=     2511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41334 E=    -120.433873024199     steps=   95 RMS= 0.76108E-02 Markov E=    -120.812963922786     t=     2511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41335 E=    -120.450518308442     steps=   91 RMS= 0.70129E-02 Markov E=    -120.812963922786     t=     2511.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41336 E=    -119.062494284802     steps=   90 RMS= 0.75100E-02 Markov E=    -120.812963922786     t=     2511.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41337 E=    -120.829846202294     steps=   66 RMS= 0.74507E-02 Markov E=    -120.812963922786     t=     2511.2
guidesymopt> initial guidesym value for identity orientation=    -20.29793368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32590035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12658994     iterations=     7 aa      1.63683       -0.772264        -2.53794    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46994733     iterations=    16 aa      1.01999       -0.984396         2.87213    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46994733     iterations=    18 aa     0.390305        -1.06878         2.10735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24205053     iterations=    10 aa     -1.15117         1.14057        -2.42985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24934593     iterations=    11 aa     0.889402        0.888086        0.102152    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56088236     iterations=    15 aa    -0.832502        -1.08583        -2.32355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46994733     iterations=    12 aa    -0.143094       -0.970746         1.21254    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91534960     iterations=     7 aa    -0.736417        -1.84637        -2.22488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89350468     iterations=     8 aa    -0.613302        -2.97939       -0.496975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30790709     iterations=    11 aa     -2.25407        0.643251        -2.22202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96584312     iterations=    11 aa    -0.123015       -0.536471       -0.752326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89350468     iterations=     8 aa     0.786821        -2.80746       -0.383100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32590035     iterations=    12 aa     0.120577E-01    0.396090E-01    -2.02830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30790709     iterations=     9 aa      2.09310       -0.369750        -2.23593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14157247     iterations=    10 aa    -0.455220        0.355470         1.11914    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60154926     iterations=     7 aa      1.57473        -1.48277        0.407979E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83977659     iterations=    12 aa     -1.49844        0.279783       -0.114814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46994733     iterations=     9 aa      1.63687         1.50744       -0.271244E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89350468     iterations=     6 aa      1.87553        -2.13206       -0.211156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56088236     iterations=    11 aa    -0.661182         2.02835       -0.410651    
guidesymopt> BEST orientation guidesym value     -20.60154926     for aa      1.574725438        -1.482774932        0.4079791816E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8298462     RMS=    0.7450699400E-02
guidesymcheck> mean and sd:         0.4652716250        0.3495927577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5229072898        1.5229072898       -3.6734724121
guidesymcheck> mean and sd:         0.4779295970        0.3762919691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7964609642        2.4882239392       -3.6715498360
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41338 E=    -120.830042050563     steps=  112 RMS= 0.53445E-02 Markov E=    -120.829846202294     t=     2511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41339 E=    -120.101067323312     steps=   94 RMS= 0.73459E-02 Markov E=    -120.830042050563     t=     2511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41340 E=    -120.211360763506     steps=   68 RMS= 0.73295E-02 Markov E=    -120.830042050563     t=     2511.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41341 E=    -119.769876095022     steps=   57 RMS= 0.70738E-02 Markov E=    -120.830042050563     t=     2511.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41342 E=    -120.752102913326     steps=   61 RMS= 0.77727E-02 Markov E=    -120.830042050563     t=     2511.4
guidesymopt> initial guidesym value for identity orientation=    -20.33114780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36341994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28793756     iterations=    11 aa     -1.26265        0.143471        -1.34269    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93984557     iterations=     6 aa    -0.894453        -2.06857        0.480798    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87283831     iterations=     7 aa      1.21901       -0.723313       -0.517344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54428704     iterations=    14 aa     -1.22875         1.71846       -0.560146E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98544131     iterations=     9 aa    -0.264392         2.59235       -0.342184E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92584616     iterations=     8 aa     -1.81000         2.17618       -0.338776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68941161     iterations=    12 aa      2.33309        0.849036         1.20505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68941161     iterations=    14 aa      1.97016         1.98051         1.48240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52216539     iterations=    23 aa     -1.06494        0.256416        -1.84437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36341994     iterations=    15 aa     0.153034         3.13909        0.467869E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94296080     iterations=     6 aa     0.436441         1.31165        -1.29045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17014831     iterations=     8 aa     0.633778        0.446946       -0.895100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98544131     iterations=    11 aa     0.735296       -0.506125E-01     2.61934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91083254     iterations=    10 aa      1.49902       -0.736018       -0.677868E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52216539     iterations=     8 aa    -0.213838       -0.957692         1.07270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68941161     iterations=     7 aa      2.32469        0.560427E-01    0.910128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25140689     iterations=     9 aa     0.617456        0.244629       -0.547518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54428704     iterations=    10 aa    -0.463137        -1.13779        -1.88840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52216539     iterations=    14 aa     -1.07146        0.401269        -2.06055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54428704     iterations=    11 aa    -0.837477        -1.08215        -2.34720    
guidesymopt> BEST orientation guidesym value     -20.93984557     for aa    -0.8944531165        -2.068565930        0.4807984453     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7521029     RMS=    0.7772680147E-02
guidesymcheck> mean and sd:         0.4282946508        0.3635759716 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.8414246750        1.8414246750       -3.3995503735
      63        2.0948420049        2.0948420049       -3.4874866975
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41343 E=     -118.9027501359 steps=   59 RMS= 0.68272E-02                               t=     2511.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41344 E=     -119.9056645814 steps=   66 RMS= 0.67704E-02                               t=     2511.6
guidesymcheck> mean and sd:         0.4117002790        0.2850802012 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41345 E=    -119.052373136161     steps=  102 RMS= 0.66450E-02 Markov E=    -120.752102913326     t=     2511.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41346 E=    -120.698738201486     steps=  112 RMS= 0.74912E-02 Markov E=    -120.752102913326     t=     2511.7
guidesymopt> initial guidesym value for identity orientation=    -20.30130289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30649438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20147567     iterations=    18 aa      2.34729        -1.77087         1.54080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30649438     iterations=    34 aa    -0.520486        0.508830        -6.08368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76332136     iterations=    11 aa     -1.06503        0.479427        -2.18066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49465863     iterations=     9 aa    -0.651300E-01    -1.61875        0.218425    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20147567     iterations=    11 aa    -0.873044E-01    -2.30755        0.882632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32731977     iterations=     9 aa     0.533707        -2.45432       -0.170358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76332136     iterations=    15 aa      2.05667        -1.83799        -1.37148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33187816     iterations=     5 aa     0.653373       -0.852690         1.89921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17452614     iterations=    12 aa    -0.817950        0.624231        -1.58932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48534219     iterations=    13 aa    -0.268806        0.943069        -1.01886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30649438     iterations=    11 aa    -0.218745E-01   -0.191787E-01    -3.14024    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20147567     iterations=    11 aa     -2.22943       -0.278365       -0.687091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76332136     iterations=     6 aa      1.23822         1.85050        0.229374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49142697     iterations=    17 aa     -2.17329       -0.338706         2.47454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38093787     iterations=    12 aa      1.19507        0.135091         1.15967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17452614     iterations=     8 aa    -0.450738       -0.942856         1.68570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49142697     iterations=    10 aa      1.87771       -0.745410         1.62954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17452614     iterations=    17 aa      2.20882       -0.537360       -0.484325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24382959     iterations=     7 aa    -0.473770         2.56917        0.268219E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20765007     iterations=     9 aa     -1.08419        0.979455        -1.08019    
guidesymopt> BEST orientation guidesym value     -21.20147567     for aa    -0.8730436850E-01    -2.307553665        0.8826316002     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6987382     RMS=    0.7491175408E-02
guidesymcheck> mean and sd:         0.3561053997        0.2651818614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.2750751254        1.2750751254       -3.3088335079
guidesymcheck> mean and sd:         0.3791494178        0.3095287979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4353628465        2.2259407814       -3.7953629357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41347 E=    -120.628086843415     steps=  129 RMS= 0.70074E-02 Markov E=    -120.698738201486     t=     2511.8
guidesymopt> initial guidesym value for identity orientation=    -20.18671093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10092074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46147420     iterations=    11 aa     -2.54658         1.31537       -0.740199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20819685     iterations=    23 aa    -0.753767       -0.537810        0.881400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39200163     iterations=    10 aa     -1.60959         1.42126        0.266821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28181400     iterations=     9 aa     0.772843         2.61290        0.268477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18882879     iterations=     9 aa      1.48431        0.946645       -0.532673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13238041     iterations=     7 aa      2.52981        -1.46530       -0.327946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18677556     iterations=     7 aa    -0.507524       -0.890929        -1.32783    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10092074     iterations=    13 aa    -0.357777         1.14541         2.09343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32199946     iterations=    11 aa      2.49550         1.93307       -0.211711    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10092074     iterations=    10 aa     0.326200        0.955084        0.963636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28775664     iterations=    10 aa     0.729963         1.96471         1.64605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08988129     iterations=    11 aa     -1.16627        0.739715       -0.194989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16968479     iterations=     9 aa    -0.776505       -0.413444E-01   -0.398362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39200163     iterations=    10 aa     -2.23421        -1.61753         1.51780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18882879     iterations=     8 aa     -1.47389         1.64957         1.84582    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10092074     iterations=    17 aa      1.08160       -0.561628        -2.16104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33979150     iterations=     9 aa    -0.220908E-01    -2.06818        -2.11004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28181400     iterations=     6 aa    -0.273870       -0.355460        0.153482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36314425     iterations=     9 aa    -0.145484E-01     1.45696         1.42018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37333743     iterations=    15 aa      2.50878       -0.832845        0.630682    
guidesymopt> BEST orientation guidesym value     -21.10092074     for aa      1.081601230       -0.5616281533        -2.161041420     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6280868     RMS=    0.7007383297E-02
guidesymcheck> mean and sd:         0.3951800181        0.2803532614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.3400178685        1.3400178685       -3.7884084025
guidesymcheck> mean and sd:         0.3804997965        0.2641700627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.2174757848        2.0434712447       -3.4538175602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41348 E=    -120.480339381094     steps=   93 RMS= 0.68060E-02 Markov E=    -120.628086843415     t=     2511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41349 E=    -120.210243228523     steps=   58 RMS= 0.76964E-02 Markov E=    -120.628086843415     t=     2511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41350 E=    -120.492316036639     steps=  103 RMS= 0.74820E-02 Markov E=    -120.628086843415     t=     2512.0
guidesymopt> initial guidesym value for identity orientation=    -20.20149357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51741598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31350985     iterations=     9 aa      2.60105       -0.644350        0.743214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15624278     iterations=     9 aa      1.16312         1.42798         2.05292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14925652     iterations=     7 aa    -0.327650         2.92095        0.855839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40783698     iterations=     8 aa      2.14516        -1.24091       -0.194256    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64110278     iterations=    12 aa     0.682388       -0.642361        0.145120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59543421     iterations=    14 aa     -1.87616       -0.479758        -1.69592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39938991     iterations=     9 aa     -1.94745        -1.40059        0.156331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38387835     iterations=     8 aa      1.22952        0.953220        -1.94224    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38801887     iterations=    16 aa     -2.52870         1.35565       -0.292321E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38801887     iterations=    12 aa     0.224540        0.303101         2.67991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25162041     iterations=    19 aa     0.422498        0.370502        -1.87324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25162041     iterations=     8 aa      2.82565       -0.675281        0.671656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40783698     iterations=     9 aa    -0.513472       -0.708794         2.36646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39938991     iterations=    13 aa     0.479102        0.606522        0.847754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46563110     iterations=    14 aa      1.75367        -1.30796        0.125833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61725742     iterations=    14 aa     0.298595        -1.15286         2.13912    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29135840     iterations=     9 aa     -1.38322        -1.67810        0.102138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64110278     iterations=    10 aa    -0.545747        -1.05809        -2.20585    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29135840     iterations=    13 aa      1.10904       -0.206075        -1.77544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71936112     iterations=     8 aa      2.59937        0.105138E-01    -1.10963    
guidesymopt> BEST orientation guidesym value     -21.29135840     for aa     -1.383216985        -1.678101516        0.1021380362     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4923160     RMS=    0.7482031071E-02
guidesymcheck> mean and sd:         0.3999903519        0.3397750585 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4517157430        1.4517157430       -3.7500829407
guidesymcheck> mean and sd:         0.4205451890        0.3810977417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.7911534808        1.9429763494       -3.2347277446
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41351 E=    -119.823591789431     steps=  167 RMS= 0.78158E-02 Markov E=    -120.492316036639     t=     2512.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41352 E=    -119.399576638841     steps=   69 RMS= 0.76161E-02 Markov E=    -120.492316036639     t=     2512.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41353 E=    -120.381086191339     steps=  129 RMS= 0.63253E-02 Markov E=    -120.492316036639     t=     2512.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41354 E=    -119.446488918093     steps=   71 RMS= 0.75581E-02 Markov E=    -120.492316036639     t=     2512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41355 E=    -120.177007780638     steps=  100 RMS= 0.54278E-02 Markov E=    -120.492316036639     t=     2512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41356 E=    -119.371787334243     steps=   86 RMS= 0.70988E-02 Markov E=    -120.492316036639     t=     2512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41357 E=    -120.155865519163     steps=  119 RMS= 0.61725E-02 Markov E=    -120.492316036639     t=     2512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41358 E=    -119.591776380422     steps=   83 RMS= 0.73807E-02 Markov E=    -120.492316036639     t=     2512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41359 E=    -120.439590157859     steps=   74 RMS= 0.74686E-02 Markov E=    -120.492316036639     t=     2512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41360 E=    -119.318541571630     steps=   82 RMS= 0.64784E-02 Markov E=    -120.492316036639     t=     2512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41361 E=    -120.497439927013     steps=   74 RMS= 0.79400E-02 Markov E=    -120.492316036639     t=     2512.6
guidesymopt> initial guidesym value for identity orientation=    -20.14556104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28874182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68753328     iterations=    12 aa      2.59312        0.630635E-01    -1.09431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57583204     iterations=     6 aa    -0.807186E-01     2.40339        0.999700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40786236     iterations=    16 aa      2.75494         1.79867       -0.412393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29710465     iterations=    12 aa    -0.799898        -1.42658         1.84180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29167050     iterations=    14 aa     -2.11224       -0.905727        -1.16780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36697252     iterations=    13 aa    -0.112960        0.243205         1.55162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30959618     iterations=    10 aa     0.718372         1.81501         1.83079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36697252     iterations=    14 aa      2.55277         2.16134        0.203090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48560816     iterations=    14 aa     0.665127         2.81620         1.70438    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28874182     iterations=    23 aa     -2.26989       -0.201230       -0.763930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06384372     iterations=     9 aa     0.969816       -0.365116       -0.651699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55803330     iterations=    10 aa     -1.65670       -0.824645        -1.39022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68753328     iterations=    15 aa    -0.930929       -0.294185        -1.65378    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28874182     iterations=    14 aa      1.04370       -0.989116        -2.72146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40786236     iterations=    11 aa     0.296915        0.197857         1.91865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47135306     iterations=     8 aa     -1.04719        -2.26924        0.620971    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28874182     iterations=    14 aa     -1.94783         1.97967        -1.46646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29710465     iterations=     8 aa     -1.20170        0.711104       -0.778458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68753328     iterations=    12 aa    -0.340447       -0.789047       -0.582054E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40786236     iterations=     9 aa     -2.79489        0.516766        0.853071E-01
guidesymopt> BEST orientation guidesym value     -21.28874182     for aa     0.6733389952        0.7006696070        0.5338694205E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4974399     RMS=    0.7940024451E-02
guidesymcheck> mean and sd:         0.4294975123        0.3756896868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5648402733        1.5648402733       -3.2659170137
guidesymcheck> mean and sd:         0.4168423704        0.3490308279 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41362 E=    -120.488908202245     steps=   99 RMS= 0.62193E-02 Markov E=    -120.497439927013     t=     2512.7
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17615132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33884791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36551317     iterations=    13 aa      1.48165        0.435322        0.677316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21066770     iterations=     7 aa     -1.63966        0.235829       -0.855055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37954821     iterations=    15 aa     -1.96913        0.804938         1.66431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59120183     iterations=     7 aa     0.201571         1.49728        0.950427E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44540339     iterations=    11 aa     0.277635        -2.20946       -0.178344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12489748     iterations=    17 aa     -1.39431         1.85338        -1.00712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57550051     iterations=    15 aa      1.71058        -1.56470        0.145006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39871951     iterations=    11 aa     -1.44446        0.392497         1.75504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48931082     iterations=    18 aa     -1.76868        -2.12515        -1.45839    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33884791     iterations=    10 aa    -0.234409        -2.26859        0.770481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64582286     iterations=     4 aa     0.687631         2.29461        -1.51505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43807775     iterations=    13 aa      1.58179        -1.02097         1.41992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52099860     iterations=    19 aa      1.57351         1.58210       -0.147643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39871951     iterations=    13 aa     -1.83541       -0.681285         2.64558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23005829     iterations=    21 aa      1.33379        0.967805         1.71764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35325225     iterations=    16 aa     0.332349       -0.725462E-01    -2.79644    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.33884791     iterations=     9 aa    -0.678011         1.11583         2.40845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64582286     iterations=     7 aa      1.13294         1.01372         2.22648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57550051     iterations=    12 aa      1.78547        -1.48402        0.192913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64582286     iterations=     9 aa      1.24680        0.182272         1.25932    
guidesymopt> BEST orientation guidesym value     -21.33884791     for aa     0.6745428507        0.6997272820        0.5515211495E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4889082     RMS=    0.6219288419E-02
guidesymcheck> mean and sd:         0.4282868424        0.3787424626 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6184629799        1.6184629799       -3.2235341478
guidesymcheck> mean and sd:         0.4071459465        0.3399121321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41363 E=    -120.278953192173     steps=   52 RMS= 0.79132E-02 Markov E=    -120.488908202245     t=     2512.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41364 E=    -119.999306338220     steps=  194 RMS= 0.67902E-02 Markov E=    -120.488908202245     t=     2512.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41365 E=    -120.504269071137     steps=   52 RMS= 0.69963E-02 Markov E=    -120.488908202245     t=     2512.9
guidesymopt> initial guidesym value for identity orientation=    -20.26969048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39629637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68019860     iterations=    15 aa     0.754587       -0.869278       -0.484069    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39629637     iterations=    16 aa      1.08874       -0.449724E-01    -1.47354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33990853     iterations=    14 aa    -0.460702        0.477610        -2.65614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69311402     iterations=     8 aa      1.62460        -2.26577        -1.47156    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39629637     iterations=    12 aa      1.30263        -2.23648         1.34493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30424510     iterations=    14 aa    -0.173757       -0.276377E-01    -1.54780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70935859     iterations=     9 aa      2.46946        0.476137         1.01341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47573948     iterations=     9 aa    -0.692583        -1.84842       -0.849846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68019860     iterations=    11 aa     -1.58844        -2.02705         1.64201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47573948     iterations=     8 aa    -0.608311         1.11573        0.391542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25995722     iterations=     9 aa     0.215460       -0.375425        0.554257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30424510     iterations=     7 aa    -0.201439        0.102867        -2.80305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36543628     iterations=    24 aa     -1.76847        -1.23188       -0.947205    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39629637     iterations=    15 aa      1.07205        0.246245E-01    -1.35827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18343050     iterations=    10 aa     -1.38688         1.64093         1.81410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36729659     iterations=    15 aa      1.92148        -2.31833        0.297668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68019860     iterations=    15 aa     0.580703        -1.02427       -0.836020    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39629637     iterations=    11 aa     -1.25331        0.997297         2.96815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68811015     iterations=    23 aa      2.02228       -0.817094        0.346947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18343050     iterations=     6 aa     0.121899         1.77166        0.806834    
guidesymopt> BEST orientation guidesym value     -21.39629637     for aa      1.072053512        0.2462447984E-01    -1.358265417     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5042691     RMS=    0.6996281064E-02
guidesymcheck> mean and sd:         0.4228019815        0.3706192406 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4179169749        0.3648187381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6517417894        2.9549264105       -3.7265327950
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41366 E=    -120.362558649028     steps=   55 RMS= 0.77506E-02 Markov E=    -120.504269071137     t=     2513.0
guidesymopt> initial guidesym value for identity orientation=    -20.26488011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53158810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55838985     iterations=    17 aa      2.59172       -0.684462E-01    -1.14973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46579982     iterations=     8 aa    -0.920320        -1.78849       -0.989183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26777503     iterations=     9 aa     0.120559         1.88172         1.65272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79929491     iterations=    11 aa      2.13106        0.475124       -0.487974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75658042     iterations=    19 aa    -0.111492         2.31081       -0.653401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45490920     iterations=     9 aa     -1.97317         2.03301       -0.189340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69496710     iterations=    10 aa      2.45957        0.867502         1.13644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44285003     iterations=    11 aa      1.73510        0.632223        0.656288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43178048     iterations=    11 aa     0.451899         2.97857        0.102371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45490920     iterations=     7 aa     0.289070       -0.161066       -0.239500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26777503     iterations=     8 aa     0.230080         1.83718         1.57096    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.53158810     iterations=    12 aa      1.11280       -0.748376        -2.44520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32409115     iterations=     8 aa      2.96897       -0.102473        0.732750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54331086     iterations=    14 aa    -0.822867        0.101445        0.663270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46579982     iterations=    12 aa      1.75128        -1.01854         1.03799    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53158810     iterations=    14 aa    -0.571206        -2.14546        0.605692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70511046     iterations=    23 aa     -1.01787        0.150415        0.896942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81716073     iterations=    12 aa     0.396443        0.638736        0.934837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52972223     iterations=    17 aa     0.509177       -0.998267         1.34178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72082696     iterations=    16 aa     0.544097        -1.59115        0.727614    
guidesymopt> BEST orientation guidesym value     -21.53158810     for aa      1.112797072       -0.7483760474        -2.445196329     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3625586     RMS=    0.7750647013E-02
guidesymcheck> mean and sd:         0.4099125091        0.3789319615 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4024311154        0.3697562811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7170190622        2.8944755916       -3.7251344694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41367 E=    -119.716005981307     steps=   61 RMS= 0.70780E-02 Markov E=    -120.362558649028     t=     2513.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41368 E=    -120.028006756452     steps=   52 RMS= 0.79305E-02 Markov E=    -120.362558649028     t=     2513.1
guidesymopt> initial guidesym value for identity orientation=    -20.44502131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65278092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71574290     iterations=    12 aa     -1.69727         1.91075         1.06250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99948997     iterations=    14 aa    -0.517758       -0.857763        0.706562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83269216     iterations=    11 aa     0.701955       -0.868956       -0.155660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96119132     iterations=    10 aa     -2.13677         1.67925       -0.990665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47393663     iterations=    11 aa     0.484974         2.69187        0.510119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99948997     iterations=    11 aa     -1.37417         2.31039         1.42400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87532704     iterations=    16 aa     0.161322       -0.926740       -0.819846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89056493     iterations=     9 aa     0.582238         1.21385        -2.48456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87532704     iterations=     8 aa     0.978418         2.26800        -1.03337    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.65278092     iterations=    16 aa     0.853831E-02     1.08536         1.45461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89056493     iterations=     8 aa     0.185310         1.17588        -1.99047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71574290     iterations=    12 aa      1.14753       -0.554789         2.74472    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.65278092     iterations=    24 aa     -2.27654         1.03091        -1.23955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58074014     iterations=     7 aa      1.93170         2.27606       -0.197522E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76224601     iterations=     8 aa      1.61603        -1.58675        0.523819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48443996     iterations=    12 aa     -2.33442        -1.64102       -0.638932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71574290     iterations=     9 aa     0.965593       -0.671533         2.47616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66352510     iterations=     9 aa     0.123356        -1.08883        0.588012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68172267     iterations=    16 aa     0.698820         2.50842         1.79670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83269216     iterations=    11 aa      1.29241        0.498500         2.04599    
guidesymopt> BEST orientation guidesym value     -21.65278092     for aa     0.8538309880E-02     1.085356721         1.454611595     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0280068     RMS=    0.7930476656E-02
guidesymcheck> mean and sd:         0.4069296110        0.3720248030 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4065416814        0.3751597044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8213570336        2.9968572922       -3.7152811948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41369 E=    -120.500743887712     steps=   64 RMS= 0.78727E-02 Markov E=    -120.028006756452     t=     2513.1
guidesymopt> initial guidesym value for identity orientation=    -20.25044476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39834504    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53379322     iterations=     7 aa      1.30171        0.944927         1.24470    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72303088     iterations=    14 aa      1.99866         1.26953       -0.615642    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70585012     iterations=    21 aa     0.959416         2.01755        0.551764    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39834504     iterations=    12 aa     -2.11397         1.59482        -1.39644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48106337     iterations=     8 aa    -0.472775         1.62118        -1.93229    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39834504     iterations=    12 aa     -2.30424        0.484403E-01   -0.872453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71467787     iterations=     9 aa     -1.04232       -0.414278         2.25202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70585012     iterations=    12 aa      2.21813        -1.04065        -1.12449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72303088     iterations=    15 aa      1.01599         2.04917       -0.651267E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72303088     iterations=    11 aa     0.903002       -0.695042         2.41746    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.39834504     iterations=    19 aa     -2.31182        0.814310        -1.16970    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39834504     iterations=    14 aa     0.361774        -2.34782         1.03666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69550029     iterations=     8 aa      1.21545        0.130472         1.20452    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39834504     iterations=    14 aa     0.135954E-01     1.08291         1.44257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53910918     iterations=     8 aa     -1.11235       -0.570568        -2.79709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17993718     iterations=     8 aa    -0.860019        0.192425       -0.574884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35925271     iterations=    15 aa    -0.731130         1.00680         1.43077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32853809     iterations=     9 aa      1.43000        -2.87084       -0.241364    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39834504     iterations=    12 aa     0.145895         1.04133         1.21456    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39834504     iterations=    15 aa      1.03772        0.132486        -1.17008    
guidesymopt> BEST orientation guidesym value     -21.39834504     for aa     -2.113967799         1.594822659        -1.396444518     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5007439     RMS=    0.7872747852E-02
guidesymcheck> mean and sd:         0.4166403024        0.3629775977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6407789931        1.6407789931       -3.7270668874
guidesymcheck> mean and sd:         0.4220147192        0.3700110163 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41370 E=    -119.373825865781     steps=   70 RMS= 0.68987E-02 Markov E=    -120.500743887712     t=     2513.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41371 E=    -119.395765870818     steps=   74 RMS= 0.69454E-02 Markov E=    -120.500743887712     t=     2513.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41372 E=    -119.873442822450     steps=   68 RMS= 0.71300E-02 Markov E=    -120.500743887712     t=     2513.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41373 E=    -119.864803029108     steps=   74 RMS= 0.68766E-02 Markov E=    -120.500743887712     t=     2513.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41374 E=    -120.364143754942     steps=   59 RMS= 0.67670E-02 Markov E=    -120.500743887712     t=     2513.4
guidesymopt> initial guidesym value for identity orientation=    -20.26414791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80045124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43267103     iterations=     7 aa      1.05855        -1.00174        -2.70278    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43267103     iterations=    15 aa     0.143873         1.04902         1.20774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75276806     iterations=     8 aa    -0.577563         2.42390         1.20659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28489956     iterations=    14 aa     -1.10251        -1.14582        0.634517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59400137     iterations=     8 aa    -0.956228        0.418171         1.54259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75276806     iterations=    12 aa    -0.528315         2.42377         1.19096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69390927     iterations=    11 aa     -1.86088         2.12471        -1.10360    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43267103     iterations=    17 aa      1.07561       -0.934125        -2.63504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80219030     iterations=    41 aa     0.386591         3.52700         1.20511    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67052431     iterations=    19 aa      1.39335         1.32712        -1.11600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75276806     iterations=     8 aa     0.183295         2.33105        0.926766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69390927     iterations=    10 aa     -1.59864         2.43723        -1.15161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68746415     iterations=    15 aa    -0.482661        -2.42957        -1.21102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80045124     iterations=    10 aa    -0.567169         2.20759       -0.517685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69390927     iterations=    10 aa     -1.57017        -1.82376        0.271704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59400137     iterations=     9 aa     0.588301        -2.12972       -0.555903E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78867363     iterations=    12 aa     -1.58393        0.992627         1.75118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28489956     iterations=    12 aa     -1.38643       -0.706154        0.110622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29748927     iterations=    10 aa     0.743700         1.14753         1.55922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68261087     iterations=     9 aa    -0.195076       -0.824505        0.334755    
guidesymopt> BEST orientation guidesym value     -21.43267103     for aa     0.1438731837         1.049019060         1.207736209     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3641438     RMS=    0.6766982502E-02
guidesymcheck> mean and sd:         0.4485582023        0.4299553564 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4249324456        0.3932352979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8078909954        3.0955655026       -3.7255277637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41375 E=    -119.305983462478     steps=  100 RMS= 0.64484E-02 Markov E=    -120.364143754942     t=     2513.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41376 E=    -119.287989473870     steps=  123 RMS= 0.78847E-02 Markov E=    -120.364143754942     t=     2513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41377 E=    -120.363368491981     steps=   62 RMS= 0.67344E-02 Markov E=    -120.364143754942     t=     2513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41378 E=    -120.363023453987     steps=   59 RMS= 0.68396E-02 Markov E=    -120.363368491981     t=     2513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41379 E=    -119.500211634659     steps=  107 RMS= 0.71399E-02 Markov E=    -120.363023453987     t=     2513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41380 E=    -119.220165439531     steps=   79 RMS= 0.67438E-02 Markov E=    -120.363023453987     t=     2513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41381 E=    -119.899591040646     steps=  118 RMS= 0.78770E-02 Markov E=    -120.363023453987     t=     2513.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41382 E=    -119.880902692133     steps=  105 RMS= 0.77801E-02 Markov E=    -120.363023453987     t=     2513.9
guidesymopt> initial guidesym value for identity orientation=    -20.21268094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20174881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66087001     iterations=    10 aa     -1.06186        0.244884        -1.74750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25754300     iterations=    10 aa     -1.11652         2.00305        -2.06849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68701899     iterations=    14 aa      1.12159        0.102782         1.52579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29795728     iterations=     9 aa     -2.31247        0.613279E-02    0.134644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57630295     iterations=    13 aa      2.41038        -1.78488        -1.42548    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20174881     iterations=    10 aa      1.07932       -0.741594        -2.47929    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20174881     iterations=    15 aa     0.847922        0.467458       -0.506022    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20174881     iterations=    11 aa    -0.790360         1.07970         2.55235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50733130     iterations=     9 aa     0.428181         1.48259       -0.210887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66087001     iterations=     7 aa     -1.06654        0.426669        -2.02029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23148210     iterations=     9 aa     -1.08617        0.704184         1.89658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68701899     iterations=    13 aa      1.10920        0.816719         2.45799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76949363     iterations=    17 aa      2.04546        0.994738         1.07869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47557175     iterations=     8 aa     -2.39884         1.51462       -0.820854E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24082370     iterations=    11 aa     -2.88054       -0.774928       -0.791138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76151910     iterations=    12 aa     -1.01142       -0.948486E-01     1.44223    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20174881     iterations=    15 aa     -2.35780        0.340775       -0.984399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47557175     iterations=    18 aa     0.910664E-01     3.00382       -0.440080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76151910     iterations=    17 aa    -0.471043        0.813641       -0.663010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66087001     iterations=    12 aa      2.34928       -0.553985        -1.00593    
guidesymopt> BEST orientation guidesym value     -21.20174881     for aa     -2.357803189        0.3407752318       -0.9843986975     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8809027     RMS=    0.7780079943E-02
guidesymcheck> mean and sd:         0.4345015674        0.3456043894 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7413348508        1.7413348508       -3.6567195400
guidesymcheck> mean and sd:         0.4507774934        0.3532335033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5860460954        2.4323064973       -3.3078459225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41383 E=    -118.879928770039     steps=  101 RMS= 0.57903E-02 Markov E=    -119.880902692133     t=     2513.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41384 E=    -120.299589479456     steps=   90 RMS= 0.64481E-02 Markov E=    -119.880902692133     t=     2514.0
guidesymopt> initial guidesym value for identity orientation=    -20.18619110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86426686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28371436     iterations=     9 aa    -0.777692E-02    -1.34610         2.61656    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97810817     iterations=    13 aa    -0.977760        0.125025         1.12922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29962583     iterations=    13 aa     0.221518       -0.640608       -0.281486E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69513210     iterations=    18 aa      1.77170         1.22077       -0.838785E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18764689     iterations=     9 aa     -2.22847        -1.70595       -0.845044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41485285     iterations=    16 aa    -0.772077         1.73102        -1.49496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42348709     iterations=    12 aa     -2.83108       -0.116638        0.184512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08506554     iterations=    14 aa     -2.00487        -1.42278        0.723243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86426686     iterations=    12 aa    -0.992988         1.07882         2.76867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69513210     iterations=    15 aa    -0.492396       -0.887387        0.711450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86426686     iterations=    16 aa     -1.95076         1.92610        -1.45045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86426686     iterations=     9 aa     0.859926        0.476395       -0.446622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69513210     iterations=     9 aa     -1.03406        0.866356        -2.44666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26696938     iterations=     8 aa     -1.56612        0.373892         1.77444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10524617     iterations=     8 aa     0.618781        -1.58223         1.89217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29962583     iterations=    13 aa     0.533006       -0.464095        0.973220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43965871     iterations=     8 aa      1.09526       -0.940437        -1.80097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18764689     iterations=     9 aa      1.07388        -2.28472        0.110947    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97810817     iterations=    15 aa      1.59037         2.48777         1.45830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64757749     iterations=    10 aa      1.10982       -0.134982         1.19048    
guidesymopt> BEST orientation guidesym value     -20.97810817     for aa      1.590370386         2.487774866         1.458300912     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2995895     RMS=    0.6448147632E-02
guidesymcheck> mean and sd:         0.4643298610        0.3503801033 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6802612854        1.6802612854       -3.2026681138
guidesymcheck> mean and sd:         0.4678954146        0.3615258657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9488967406        2.9053490331       -3.5871962666
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41385 E=    -120.292395551824     steps=   74 RMS= 0.60614E-02 Markov E=    -120.299589479456     t=     2514.1
guidesymopt> initial guidesym value for identity orientation=    -19.99804781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58813676    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69375709     iterations=    18 aa    -0.930170        0.280476         1.09614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26678154     iterations=     8 aa    -0.909979         2.11336        -2.03964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33913715     iterations=     6 aa      2.08930        0.469176        -1.74836    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69375709     iterations=    13 aa    -0.674696        0.627872        0.251990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47610441     iterations=     8 aa      1.12946       -0.622804        -2.21401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08174777     iterations=     9 aa    -0.906138         2.35419       -0.985954    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69375709     iterations=    23 aa    -0.343803        0.867159       -0.571797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63520083     iterations=     9 aa      2.34982       -0.763743        -1.02958    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69375709     iterations=    16 aa    -0.324767        -2.35485       -0.862155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01858254     iterations=    14 aa    -0.884055E-01    0.264142         1.47404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33913715     iterations=    11 aa      1.25079        -1.01986         1.54903    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40152695     iterations=    13 aa     0.879228        0.514610        0.136805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00008118     iterations=    11 aa     0.938857        -1.62055         2.20314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05220267     iterations=     9 aa    -0.417993        -2.01642        -2.11496    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69375709     iterations=    14 aa     -1.53318        -2.13294        -1.25546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05220267     iterations=     9 aa      1.30597         1.27524         1.69379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49799358     iterations=    12 aa      2.55465       -0.956638E-01    -1.16972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23230332     iterations=    12 aa    -0.396527         1.83147        -1.95950    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69375709     iterations=    18 aa    -0.852249        0.412382        0.805465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33913715     iterations=     6 aa     0.989860         1.49093       -0.750302    
guidesymopt> BEST orientation guidesym value     -20.69375709     for aa    -0.3438034734        0.8671588931       -0.5717967686     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2923956     RMS=    0.6061391506E-02
guidesymcheck> mean and sd:         0.5222286320        0.4757468940 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.0473791192        2.0473791192       -3.1559989518
      30        2.4863952061        2.4863952061       -3.3933559941
guidesymcheck> suggest replacing atom       30 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41386 E=     -119.4707511562 steps=  104 RMS= 0.73810E-02                               t=     2514.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41387 E=     -120.3115937646 steps=   38 RMS= 0.68159E-02                               t=     2514.2
guidesymcheck> mean and sd:         0.4874187693        0.4077045580 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.9961708880        4.0435500072       -3.1449759291
      30        1.9966378899        4.4830330960       -3.3924402924
guidesymcheck> suggest replacing atom       30 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41388 E=     -120.3166945585 steps=   43 RMS= 0.73406E-02                               t=     2514.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41389 E=     -119.3818192091 steps=   98 RMS= 0.56209E-02                               t=     2514.3
guidesymcheck> new minimum improves the energy from     -120.2923956     to     -120.3166946    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41390 E=    -118.724451426038     steps=  132 RMS= 0.50061E-02 Markov E=    -120.316694558539     t=     2514.4
guidesymopt> initial guidesym value for identity orientation=    -19.95965052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54699804    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21300387     iterations=    11 aa      1.59981        0.564046        0.646475    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72887299     iterations=    11 aa     -1.08814       -0.288225         2.09519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01849123     iterations=     8 aa    -0.854278        -2.07412        -2.24479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62733609     iterations=     6 aa    -0.153425       -0.977681         1.34356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54699804     iterations=    10 aa     0.794003         2.25851        -1.39731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62733609     iterations=     8 aa      2.11101        -1.61023        -1.26436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25716483     iterations=    14 aa     -1.45004        -1.26778        0.409994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28216629     iterations=    12 aa    -0.783465        -1.23484       -0.814729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47665609     iterations=    13 aa     -1.03838         2.16155        0.892984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25323379     iterations=    10 aa     0.360902        0.952799E-01     1.01293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02128550     iterations=     7 aa     0.123237        0.164313       -0.870797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21300387     iterations=    16 aa     -1.43569        0.412226       -0.308363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42060035     iterations=     9 aa     -2.27633        0.581617        -1.09517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25716483     iterations=    17 aa     -1.87848       -0.375592       -0.293797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22713836     iterations=    10 aa      2.53320       -0.893638       -0.736468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72887299     iterations=    10 aa    -0.176544        0.929386       -0.925278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62733609     iterations=    10 aa      1.19262       -0.991457         3.11476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62733609     iterations=    10 aa      2.02320        -1.79683        -1.30751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62733609     iterations=     5 aa      2.30838       -0.975892        -1.08623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62733609     iterations=    13 aa      1.27161         1.85546        0.305161    
guidesymopt> BEST orientation guidesym value     -20.72887299     for aa     -1.088136256       -0.2882248823         2.095188724     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3166946     RMS=    0.5006060914E-02
guidesymcheck> mean and sd:         0.5170615286        0.4747853745 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.0262390030        2.0262390030       -3.1211655790
      30        2.4623009268        2.4623009268       -3.3851764937
guidesymcheck> suggest replacing atom       30 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41391 E=     -119.4209767275 steps=   82 RMS= 0.72918E-02                               t=     2514.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41392 E=     -120.3195503317 steps=   33 RMS= 0.75958E-02                               t=     2514.5
guidesymcheck> mean and sd:         0.4806697238        0.4020211717 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.8972791992        3.9235182022       -3.1188155299
      30        1.9075053751        4.3698063019       -3.3804369994
guidesymcheck> suggest replacing atom       30 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41393 E=     -120.3232946327 steps=   39 RMS= 0.66952E-02                               t=     2514.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41394 E=     -119.3814441486 steps=   81 RMS= 0.65695E-02                               t=     2514.5
guidesymcheck> new minimum improves the energy from     -120.3166946     to     -120.3232946    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41395 E=    -119.791772215485     steps=  147 RMS= 0.56440E-02 Markov E=    -120.323294632745     t=     2514.6
guidesymopt> initial guidesym value for identity orientation=    -19.94886036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54063946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54063946     iterations=    26 aa     -1.14297         1.70402       -0.359396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04792311     iterations=    12 aa     0.206626        0.154400        -1.02294    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89610691     iterations=    11 aa    -0.223961        -1.95677       -0.154014    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54063946     iterations=    18 aa      1.23376        0.313194         1.66243    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64188862     iterations=    12 aa    -0.949687       -0.112858        -1.04666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94428988     iterations=    11 aa     0.347218       -0.305399         1.66502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97138771     iterations=     6 aa      1.74836        -1.34236        -1.79378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03877098     iterations=     9 aa     0.585060         2.02726        -2.12691    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73688956     iterations=    14 aa      2.44625        0.229961        0.992002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07141376     iterations=    11 aa    -0.510022         1.42691        0.845607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64188862     iterations=     9 aa     0.538674         2.26590        0.693187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93038259     iterations=    15 aa     -2.06227        -1.07548         1.95340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28445219     iterations=    11 aa      1.52850       -0.790116         1.85157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25130212     iterations=     9 aa     -2.79334       -0.937656E-01    0.142591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20243396     iterations=    14 aa    -0.615446         1.67071        -1.74908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25272456     iterations=     9 aa      1.10492        0.986940        0.615313    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73688956     iterations=    11 aa     -1.03806       -0.407332E-01     1.70762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44553784     iterations=     8 aa     -1.08108        0.715478E-01    0.784558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64188862     iterations=    13 aa     -2.09420         2.03325         1.41684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54063946     iterations=    32 aa     0.677024       -0.889011       -0.405860    
guidesymopt> BEST orientation guidesym value     -20.73688956     for aa      2.446248601        0.2299613080        0.9920023378     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3232946     RMS=    0.5643975326E-02
guidesymcheck> mean and sd:         0.4816003732        0.3968585166 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.8548717290        1.8548717290       -3.1026330859
      30        1.8808321235        1.8808321235       -3.3764653141
guidesymcheck> suggest replacing atom       30 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41396 E=     -120.3257206154 steps=   35 RMS= 0.57643E-02                               t=     2514.7
guidesymcheck> suggest replacing atom       45 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41397 E=     -119.3816576005 steps=   86 RMS= 0.69482E-02                               t=     2514.7
guidesymcheck> mean and sd:         0.5169589372        0.4753950678 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0334714382        3.8883431672       -2.0903122180
      30        2.5147368153        4.3955689387       -3.3687328808
guidesymcheck> suggest replacing atom       30 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41398 E=     -119.4426684336 steps=   93 RMS= 0.79381E-02                               t=     2514.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41399 E=     -120.3231684602 steps=   37 RMS= 0.77061E-02                               t=     2514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41400 E=    -120.128191525018     steps=   90 RMS= 0.57941E-02 Markov E=    -120.323294632745     t=     2514.8
guidesymopt> initial guidesym value for identity orientation=    -19.96694618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24714368    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20751538     iterations=     8 aa     -2.65671        0.734936        0.287663E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80916801     iterations=     9 aa    -0.744371         1.42458       -0.311301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91363535     iterations=     9 aa      1.82018        -2.41494        0.365115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95299489     iterations=     9 aa     -1.91730         2.42878       -0.808533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09806146     iterations=     8 aa     -2.21646         1.10018       -0.626735    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24714368     iterations=    13 aa     -2.36261       -0.222443E-01     1.02973    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46946676     iterations=    10 aa      1.15473         1.89487        0.419281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89352497     iterations=    12 aa    -0.872469         1.60643        0.862930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24714368     iterations=    10 aa     -2.00254        -2.13397         1.55021    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46946676     iterations=     7 aa     0.576521         2.21530        0.731953    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58184976     iterations=    15 aa     0.985405E-01    -2.34184       -0.726645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91363535     iterations=     6 aa     -1.44034        -2.49756        0.833448E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18733558     iterations=    11 aa     0.339904        0.847968        0.625145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91048935     iterations=    11 aa     -2.12978       -0.790194         1.86526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26149179     iterations=    12 aa     -2.02835         1.59388        -1.43473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09701364     iterations=    11 aa     -1.55391        -1.95429         1.63449    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08200936     iterations=    13 aa     0.521300         3.14198        0.115243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09701364     iterations=    12 aa      1.14418       -0.296949        0.485047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20751538     iterations=     9 aa     0.378465        0.211003         1.64121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95254075     iterations=     8 aa    -0.954121       -0.896483        0.867138    
guidesymopt> BEST orientation guidesym value     -20.58184976     for aa     0.9854046064E-01    -2.341844116       -0.7266451419     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1281915     RMS=    0.5794129371E-02
guidesymcheck> mean and sd:         0.4774163333        0.4029808755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7097746334        1.7097746334       -3.7006389599
guidesymcheck> mean and sd:         0.5190933229        0.4564971524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9867981219        2.2619551575       -3.1891895819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41401 E=    -119.621391095987     steps=   67 RMS= 0.64313E-02 Markov E=    -120.128191525018     t=     2514.9
guidesymopt> initial guidesym value for identity orientation=    -20.20323342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74538025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47519312     iterations=     8 aa     -1.09767        -1.46846         1.51071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99803359     iterations=    12 aa     0.107269         1.05426        -1.65289    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99803359     iterations=    18 aa      2.14163       -0.711619        0.494487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74538025     iterations=    13 aa     -1.63383         2.34900        -1.58918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43431906     iterations=    16 aa    -0.203726         3.23066        0.131787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44457730     iterations=     7 aa     -1.43810         1.19455        -1.59807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49210179     iterations=     7 aa      1.79083        0.416304        -1.63509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35769790     iterations=    12 aa     -1.50455         1.26898         1.24092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46809270     iterations=    14 aa    -0.612144         1.39148        0.651123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46751460     iterations=    10 aa    -0.672900        -1.76304        0.520970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43431906     iterations=     8 aa    -0.138181        0.144183E-01     1.42239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74538025     iterations=    13 aa     -2.10226       -0.553764       -0.567940    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35769790     iterations=    21 aa     -1.89933        0.905842         1.55503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85844796     iterations=     8 aa    -0.981525        0.709832        -2.32677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43431906     iterations=     8 aa    -0.122235        0.488182E-01    0.871239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74538025     iterations=    16 aa     0.954343        0.412314       -0.609177    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99803359     iterations=    28 aa    -0.832803        0.441656        0.527300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74538025     iterations=    23 aa     0.995250        0.334236       -0.761166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52561440     iterations=     9 aa     -2.10080        0.847404        0.498634    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99803359     iterations=    10 aa    -0.300221        0.917655       -0.891766    
guidesymopt> BEST orientation guidesym value     -20.99803359     for aa     0.1072685277         1.054261831        -1.652885164     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6213911     RMS=    0.6431285481E-02
guidesymcheck> mean and sd:         0.4681628743        0.4010619667 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4397965840        0.3724078380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6185129815        1.8427876686       -3.6694580368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41402 E=    -119.846060467548     steps=   64 RMS= 0.77950E-02 Markov E=    -119.621391095987     t=     2515.0
guidesymopt> initial guidesym value for identity orientation=    -20.04414988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64756648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14566212     iterations=    13 aa    -0.295225        -1.88055        0.263836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46724032     iterations=    11 aa    -0.993978E-02    -3.17414        0.507013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46724032     iterations=    15 aa     0.295781        0.222418         1.73241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54409511     iterations=    11 aa     0.854795         2.36057        -1.08709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15381573     iterations=    12 aa      2.11276         2.33278        0.145818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15381573     iterations=     8 aa      2.66965        -1.48146        0.457111E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64756648     iterations=    12 aa     0.836473        0.676691       -0.586764E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33756002     iterations=     6 aa    -0.506538         1.59477        0.914566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98957984     iterations=    12 aa    -0.337294       -0.896324         3.05547    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66553994     iterations=     9 aa      2.25847       -0.480317        0.729649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47835528     iterations=    17 aa    -0.911201       -0.125022        -1.05854    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66553994     iterations=     9 aa      1.37211        -1.72642       -0.163831E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47835528     iterations=    12 aa      1.94640         1.17494       -0.169821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47835528     iterations=    16 aa    -0.534117       -0.699556        0.402047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54409511     iterations=    15 aa     0.401478E-01   -0.981288        -1.30490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64756648     iterations=    11 aa     0.730264        0.792801        0.205005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27249720     iterations=     7 aa      2.06755       -0.261838E-01    -2.35758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14124427     iterations=     8 aa     0.187911         2.70589       -0.832974E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14124427     iterations=    14 aa     0.965389         2.56215       -0.251316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93355315     iterations=     7 aa     -2.08748       -0.871827        0.468469    
guidesymopt> BEST orientation guidesym value     -20.66553994     for aa      1.372111114        -1.726419346       -0.1638307791E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8460605     RMS=    0.7795045829E-02
guidesymcheck> mean and sd:         0.5074986697        0.5044683457 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        2.3344804898        2.3344804898       -3.1192382170
      43        2.7193376148        2.7193376148       -3.5926414136
guidesymcheck> suggest replacing atom       43 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41403 E=     -119.2260970233 steps=   69 RMS= 0.73481E-02                               t=     2515.1
guidesymcheck> suggest replacing atom       30 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41404 E=     -118.9332328339 steps=   76 RMS= 0.75921E-02                               t=     2515.1
guidesymcheck> mean and sd:         0.4987397209        0.4417073827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.4190635296        2.6353565110       -3.1106376323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41405 E=    -118.429040147201     steps=   99 RMS= 0.67219E-02 Markov E=    -119.846060467548     t=     2515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41406 E=    -119.844863844379     steps=   82 RMS= 0.74452E-02 Markov E=    -119.846060467548     t=     2515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41407 E=    -119.113859191979     steps=  134 RMS= 0.69801E-02 Markov E=    -119.844863844379     t=     2515.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41408 E=    -119.439102225365     steps=   79 RMS= 0.77978E-02 Markov E=    -119.844863844379     t=     2515.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41409 E=    -119.352543056947     steps=  173 RMS= 0.63044E-02 Markov E=    -119.844863844379     t=     2515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41410 E=    -119.392712412949     steps=  117 RMS= 0.76540E-02 Markov E=    -119.844863844379     t=     2515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41411 E=    -119.709365606621     steps=   80 RMS= 0.62208E-02 Markov E=    -119.844863844379     t=     2515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41412 E=    -119.689050217531     steps=  121 RMS= 0.64023E-02 Markov E=    -119.844863844379     t=     2515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41413 E=    -119.594465550823     steps=  149 RMS= 0.72803E-02 Markov E=    -119.844863844379     t=     2515.7
guidesymopt> initial guidesym value for identity orientation=    -19.89612834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56658683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07188871     iterations=    14 aa    -0.227176       -0.365456        -1.27305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43007011     iterations=    20 aa      1.23543         2.26412        -1.12113    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59002021     iterations=     7 aa      2.31238       -0.308788        0.715359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25059699     iterations=     8 aa    -0.624142        0.782059        0.701121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54735591     iterations=    10 aa     -2.26732         1.76508         1.37521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25059699     iterations=    22 aa     -2.24533        -1.30285        -1.34360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07188871     iterations=     9 aa     0.208706       -0.357940        0.864545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39150280     iterations=    13 aa     -1.52125       -0.696402        0.628725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11739944     iterations=     9 aa    -0.225820        0.568171E-01    -2.78568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86907367     iterations=     8 aa     0.689470         2.23298       -0.506980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56658683     iterations=    14 aa      1.13130       -0.786117        -2.39896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16467341     iterations=    10 aa      1.49710       -0.962443        -1.48847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22907539     iterations=     7 aa      1.46285        0.129349        -1.75124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43007011     iterations=    13 aa      1.06815        0.599657         2.56603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22729706     iterations=     9 aa      1.01598        -2.21915        0.755501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02598146     iterations=     9 aa      1.66267        0.237893         2.18172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43007011     iterations=    15 aa     0.875954       -0.300161         1.05148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34424049     iterations=     9 aa      2.10066       -0.135792        -1.92574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43007011     iterations=    10 aa     0.881302       -0.290498         1.07318    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59002021     iterations=    11 aa      1.13110        -1.93567       -0.254574    
guidesymopt> BEST orientation guidesym value     -20.59002021     for aa      2.312381920       -0.3087876848        0.7153590938     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5944656     RMS=    0.7280250240E-02
guidesymcheck> mean and sd:         0.4948371785        0.4241685605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8893872696        1.8893872696       -3.2869994709
guidesymcheck> mean and sd:         0.4787434349        0.3927136014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.0114430386        2.1658511831       -3.7589389784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41414 E=    -119.391715542483     steps=   63 RMS= 0.72512E-02 Markov E=    -119.594465550823     t=     2515.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41415 E=    -119.289848058977     steps=   63 RMS= 0.79791E-02 Markov E=    -119.594465550823     t=     2515.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41416 E=    -120.111655309071     steps=  118 RMS= 0.78185E-02 Markov E=    -119.594465550823     t=     2515.9
guidesymopt> initial guidesym value for identity orientation=    -20.13341999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41358844    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49752326     iterations=    12 aa     0.932630        0.268544         1.71928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26494169     iterations=    11 aa      1.23552       -0.454740        0.569966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39294724     iterations=     8 aa    -0.838579        -1.04877       -0.874722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17441438     iterations=     9 aa     0.464528        0.432573         2.60155    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73988013     iterations=    10 aa      2.36861        0.242850         1.06959    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12701690     iterations=     8 aa    -0.370083         1.44902       -0.453833E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39294724     iterations=     6 aa     -1.05528         1.66864        0.986947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48208971     iterations=    11 aa      2.45457       -0.221092        -1.00481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38260288     iterations=     9 aa     -1.89980         1.17857        -1.70926    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73988013     iterations=    13 aa     -1.17164       -0.815934         2.63923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53609221     iterations=    18 aa     -1.52207        -1.44068        0.425993E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73988013     iterations=    13 aa     -1.17463       -0.273436         2.00440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49643634     iterations=    16 aa      1.49987        0.690961        -1.42954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24696736     iterations=    11 aa     0.360459        -1.11772         1.16168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45985827     iterations=    11 aa     -1.32487         1.83773       -0.111494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43782811     iterations=    11 aa    -0.758185        -2.15877        0.158660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30030937     iterations=    20 aa     0.305965       -0.337083E-01    0.216410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49752326     iterations=    11 aa    -0.226462        -1.02506        -2.12710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30030937     iterations=     7 aa     -1.38318         2.57312       -0.342404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28322384     iterations=    16 aa     -2.12423       -0.535344         1.27694    
guidesymopt> BEST orientation guidesym value     -20.73988013     for aa     -1.171641524       -0.8159336359         2.639234668     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1116553     RMS=    0.7818450446E-02
guidesymcheck> mean and sd:         0.4867016318        0.3857637930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.1107694689        2.1107694689       -3.6854114950
guidesymcheck> mean and sd:         0.5055581009        0.4167297854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7676937407        2.4169476430       -3.3103697911
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41417 E=    -120.027502992622     steps=   90 RMS= 0.73474E-02 Markov E=    -120.111655309071     t=     2516.0
guidesymopt> initial guidesym value for identity orientation=    -19.98593015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55994798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61486799     iterations=     9 aa    -0.655938E-03    -2.25294         1.09526    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61486799     iterations=     9 aa      1.09658        -2.27253         1.50659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40614476     iterations=     9 aa     0.438949       -0.631622E-01    -2.59234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42493754     iterations=    11 aa     0.612254         1.36088       -0.257832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42493754     iterations=     8 aa      1.61819        0.541797        -1.54596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15747831     iterations=     7 aa     -1.63985        0.643864       -0.850948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19076841     iterations=     9 aa     -2.38243         1.73267        0.323318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39362773     iterations=    14 aa     0.283539E-01   -0.943200         1.37574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10573767     iterations=     6 aa     -1.37221       -0.593695        0.935942    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99028333     iterations=    10 aa    -0.651025        0.698930        0.161644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99028333     iterations=    11 aa     0.189673        -2.25582       -0.639667    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12414457     iterations=     7 aa      1.11741        -1.03376       -0.420372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41291700     iterations=    12 aa     -1.83394        0.312738E-01    -1.01561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30400307     iterations=     9 aa     -2.76798       -0.243742        0.647643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56964198     iterations=     8 aa     0.454305       -0.761036       -0.395947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40614476     iterations=    13 aa     -2.89983       -0.474081       -0.410520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39362773     iterations=    16 aa    -0.958497       -0.544933E-01    -1.50146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30400307     iterations=    14 aa     0.185549E-01   -0.575589        -1.21736    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99028333     iterations=     7 aa     -1.16046       -0.661078         2.55723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56964198     iterations=     8 aa     0.985476        0.180069E-01     1.55747    
guidesymopt> BEST orientation guidesym value     -20.99028333     for aa     0.1896728036        -2.255823148       -0.6396669993     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0275030     RMS=    0.7347393728E-02
guidesymcheck> mean and sd:         0.4468781742        0.3602246918 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8489564897        1.8489564897       -3.7399191291
guidesymcheck> mean and sd:         0.4586957193        0.3851327638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0163384362        2.1122045667       -3.4260815385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41418 E=    -119.451670739601     steps=   90 RMS= 0.65031E-02 Markov E=    -120.027502992622     t=     2516.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41419 E=    -120.152060243346     steps=   97 RMS= 0.78069E-02 Markov E=    -120.027502992622     t=     2516.1
guidesymopt> initial guidesym value for identity orientation=    -19.99583854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75438517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17763456     iterations=    10 aa    -0.328387        -2.44134        -1.38850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33256640     iterations=     7 aa     -2.00275        0.331673        0.605481    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15626944     iterations=    11 aa     -1.79855         1.10634        -2.06801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35262404     iterations=    21 aa     0.536326       -0.326962        -3.30198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07508212     iterations=     8 aa     -1.25569         1.72789        -1.00979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56131974     iterations=    12 aa      1.01448       -0.427346        -2.41601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49272827     iterations=    14 aa    -0.753581         3.09972        -1.12221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15626944     iterations=     8 aa     -1.62299       -0.409774       -0.987013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14146863     iterations=     7 aa      1.67241         1.60248        -1.38979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12232970     iterations=    13 aa      1.23546        -1.15252        -1.40355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08225378     iterations=    10 aa      1.61739        0.277341        0.808724    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75438517     iterations=    30 aa    -0.994314       -0.106305        -1.32584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35207550     iterations=     9 aa    -0.511485         1.51655        0.857882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12232970     iterations=    15 aa     -1.46353       -0.780956        0.527039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35207550     iterations=    12 aa     0.943982E-01     1.53849        0.250509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19880843     iterations=    11 aa      1.50273         1.35205       -0.647951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33256640     iterations=    11 aa     0.122012        -1.29089        -1.47067    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75438517     iterations=     9 aa    -0.876041       -0.363805       -0.798508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40681933     iterations=    10 aa      1.33814       -0.229658        -1.65870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35262404     iterations=     9 aa     -2.95730        0.296303       -0.530463    
guidesymopt> BEST orientation guidesym value     -20.75438517     for aa     0.2083646080        -1.042419835         1.734588238     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1520602     RMS=    0.7806858363E-02
guidesymcheck> mean and sd:         0.4739215971        0.3572987196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5814899797        1.5814899797       -2.4993594769
guidesymcheck> mean and sd:         0.4733478977        0.3933335865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.5570318760        2.7753830111       -3.7148598248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41420 E=    -120.318625039354     steps=   75 RMS= 0.57697E-02 Markov E=    -120.152060243346     t=     2516.2
guidesymopt> initial guidesym value for identity orientation=    -19.96328328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44911938    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51267079     iterations=     7 aa     0.708422        0.163199       -0.727870    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57502651     iterations=    15 aa     -1.08537        0.886839        -2.73664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53484316     iterations=     8 aa    -0.252676         2.10097       -0.621291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45818181     iterations=    14 aa     0.921361        0.768730       -0.129051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36167364     iterations=    10 aa    -0.430657        -1.59007       -0.757625E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25062327     iterations=    14 aa    -0.357381         2.23166         1.66699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45818181     iterations=    25 aa      1.05575        0.593043       -0.450559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39395519     iterations=    11 aa      2.21235       -0.354544        0.410603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51268860     iterations=    14 aa      2.40167        0.482425         1.12760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41790264     iterations=    10 aa     -1.02033        0.451019        0.346229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44911938     iterations=     9 aa      1.65865        0.130403        -1.00207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32002443     iterations=     8 aa     -1.28157       -0.241339E-01    0.534430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32002443     iterations=    11 aa     -1.14579       -0.883760         1.60616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51267079     iterations=     7 aa     -1.82986        -1.60503        0.101996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35343729     iterations=    10 aa     -2.15857       -0.737830         1.15925    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57502651     iterations=     7 aa      1.26198       -0.873381         2.97807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41790264     iterations=    14 aa     0.305790         1.34942        -2.06856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45818181     iterations=    19 aa     -2.09317        0.576504E-01    -1.02295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51268860     iterations=    17 aa     0.181425         1.07006        -1.57440    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70460952     iterations=    16 aa    -0.227576         2.15025        0.887054    
guidesymopt> BEST orientation guidesym value     -20.70460952     for aa    -0.2275757461         2.150252219        0.8870539701     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3186250     RMS=    0.5769657755E-02
guidesymcheck> mean and sd:         0.5345138303        0.4513255118 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.9072392826        1.9072392826       -3.2429974012
      29        2.6472218638        2.6472218638       -3.3916750507
guidesymcheck> suggest replacing atom       29 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41421 E=     -119.9219692228 steps=   75 RMS= 0.56920E-02                               t=     2516.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41422 E=     -119.8255658397 steps=   62 RMS= 0.48572E-02                               t=     2516.3
guidesymcheck> mean and sd:         0.5076544123        0.3775481271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8331961377        2.3745419638       -3.3131860382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41423 E=    -120.040180071535     steps=  102 RMS= 0.71237E-02 Markov E=    -120.318625039354     t=     2516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41424 E=    -120.102943884299     steps=  178 RMS= 0.76862E-02 Markov E=    -120.318625039354     t=     2516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41425 E=    -120.059030761767     steps=   86 RMS= 0.69702E-02 Markov E=    -120.318625039354     t=     2516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41426 E=    -120.821253807678     steps=   79 RMS= 0.77351E-02 Markov E=    -120.318625039354     t=     2516.6
guidesymopt> initial guidesym value for identity orientation=    -19.69669358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09585890    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19042698     iterations=    18 aa     0.794467       -0.197680        -1.69857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09429174     iterations=    10 aa     -2.85955        0.559344       -0.352411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87075456     iterations=     9 aa    -0.788068         1.54761        0.283257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07262450     iterations=    20 aa      2.09597       -0.363110        0.533626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10035327     iterations=    13 aa    -0.220772        -1.55478         1.29368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78498099     iterations=     9 aa    -0.905268        -2.01188       -0.345619    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65493894     iterations=    16 aa     -1.28830        0.908687E-01    -1.74382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17196280     iterations=    12 aa    -0.849852        0.607109        0.654385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18775119     iterations=    23 aa     0.735690       -0.382769        -2.26777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16853047     iterations=    11 aa     0.902068       -0.106968         1.08862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40371345     iterations=     9 aa    -0.623074         1.48636        -2.51278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19042698     iterations=    21 aa     -2.49127       -0.144255       -0.521551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08012723     iterations=     8 aa     0.441520         1.14004        0.979539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08195427     iterations=     7 aa     0.200034        -1.12822       -0.250714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17196280     iterations=    23 aa    -0.796836        0.663208        0.520385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17196280     iterations=     9 aa    -0.978196        0.443218         1.00663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19042698     iterations=    13 aa      1.03836        -2.57894         1.00666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12231001     iterations=    13 aa     -1.53087         1.03700         1.52592    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65493894     iterations=    14 aa      1.85310        0.943914       -0.557523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08472141     iterations=     9 aa      1.53003        0.801819       -0.898501    
guidesymopt> BEST orientation guidesym value     -20.65493894     for aa      1.853095726        0.9439140991       -0.5575228267     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8212538     RMS=    0.7735146110E-02
guidesymcheck> mean and sd:         0.4984403007        0.4849708001 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.2743780595        2.2743780595       -3.5048026706
      29        2.7872336991        2.7872336991       -3.7431512222
guidesymcheck> suggest replacing atom       29 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41427 E=     -119.3605875155 steps=  112 RMS= 0.73153E-02                               t=     2516.7
guidesymcheck> suggest replacing atom       28 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41428 E=     -119.8167832195 steps=   70 RMS= 0.76446E-02                               t=     2516.7
guidesymcheck> mean and sd:         0.5012001555        0.5000821218 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        2.4382099448        5.2254436440       -3.7984417772
      28        2.6527741100        4.9271521695       -2.1885460661
guidesymcheck> suggest replacing atom       28 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41429 E=     -119.7326247909 steps=  126 RMS= 0.77714E-02                               t=     2516.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41430 E=     -118.7526369835 steps=   51 RMS= 0.71738E-02                               t=     2516.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41431 E=    -118.040366516901     steps=  159 RMS= 0.79190E-02 Markov E=    -120.821253807678     t=     2516.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41432 E=    -120.363756784274     steps=   76 RMS= 0.78731E-02 Markov E=    -120.821253807678     t=     2516.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41433 E=    -119.574462135658     steps=   89 RMS= 0.76631E-02 Markov E=    -120.821253807678     t=     2517.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41434 E=    -121.345346719777     steps=  117 RMS= 0.47793E-02 Markov E=    -120.821253807678     t=     2517.1
guidesymopt> initial guidesym value for identity orientation=    -19.67786844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18821031    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16626171     iterations=     9 aa      1.25538       -0.402665        -1.80812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07342937     iterations=    13 aa      1.19306        -1.11291         1.35628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90108125     iterations=     8 aa      1.72786       -0.245364         1.17952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78150374     iterations=     8 aa    -0.369401        0.353599        -2.39647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16626171     iterations=    17 aa     0.311383E-01     1.24127         1.46101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78150374     iterations=     9 aa      1.23739        -2.83940       -0.619625    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.19655906     iterations=    10 aa     0.673841         1.98516       -0.891518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79131126     iterations=     8 aa      1.18623        -1.15255        -1.65990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16626171     iterations=    12 aa      1.04445        0.443221       -0.567741    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66384820     iterations=    15 aa     -1.07186       -0.409445        -1.01381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21162656     iterations=    17 aa     0.705869E-01    -2.45116        0.721991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19655906     iterations=    10 aa     0.809016         1.95910       -0.967781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07342937     iterations=    16 aa      2.07655        0.431697        -1.86659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78150374     iterations=     9 aa      1.26434         2.50611        0.339734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77578528     iterations=     6 aa     -1.31760        0.430984       -0.180915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11110811     iterations=     7 aa     0.259536        0.159842       -0.143516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19655906     iterations=    10 aa     -2.18052        0.428556         1.22823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07342937     iterations=    15 aa     -1.97796       -0.196585        -2.17673    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66384820     iterations=    14 aa     -2.31596         1.48093         1.66622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77578528     iterations=    10 aa     -1.23892        0.650206       -0.459357    
guidesymopt> BEST orientation guidesym value     -20.66384820     for aa     -1.071856275       -0.4094450221        -1.013808360     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3453467     RMS=    0.4779300977E-02
guidesymcheck> mean and sd:         0.4928411267        0.4521178754 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.0720138698        2.0720138698       -3.6191522010
      29        2.0727149447        2.0727149447       -3.7457029308
guidesymcheck> suggest replacing atom       29 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41435 E=     -119.3011228284 steps=  115 RMS= 0.77650E-02                               t=     2517.2
guidesymcheck> suggest replacing atom       27 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41436 E=     -120.2859380956 steps=  119 RMS= 0.76327E-02                               t=     2517.3
guidesymcheck> mean and sd:         0.5085720081        0.4758166112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.6545759436        4.7272908883       -3.6212733032
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41437 E=    -119.472720004456     steps=  219 RMS= 0.54455E-02 Markov E=    -121.345346719777     t=     2517.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41438 E=    -121.350970827245     steps=   64 RMS= 0.63478E-02 Markov E=    -121.345346719777     t=     2517.4
guidesymopt> initial guidesym value for identity orientation=    -19.70580222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31094974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18182803     iterations=    11 aa     -1.86581         2.49863       -0.471442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31094974     iterations=     8 aa      2.06130        -2.16540         1.17526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04231723     iterations=     8 aa     -2.03170       -0.604001        -1.63067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09993727     iterations=    15 aa      1.69819        0.694103        -2.00769    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72102354     iterations=     8 aa    -0.448966         2.17620         1.01119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18182803     iterations=    11 aa      2.82708        -1.54817        0.451548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33166802     iterations=     9 aa     0.879436       -0.856157         2.78152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14412974     iterations=    11 aa      1.46495        -1.84007        -1.74323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09993727     iterations=    15 aa    -0.767928        -1.59579       -0.817850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09993727     iterations=    11 aa      2.05823        0.222450        -2.35899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04599227     iterations=    22 aa    -0.827298        0.454018        0.562721E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08487439     iterations=     9 aa    -0.502866       -0.999825        -2.76052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13712747     iterations=    13 aa      2.20482         2.10156       -0.708123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33166802     iterations=    13 aa     0.705875       -0.900468         2.55054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18182803     iterations=    14 aa     0.336220       -0.701085E-01    -1.76087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24922094     iterations=     9 aa    -0.713996         1.29819         2.30062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18182803     iterations=     9 aa      3.24237         1.08028        0.182513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31094974     iterations=    15 aa     0.823267       -0.821302E-01    -1.44892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86585958     iterations=     7 aa      1.12615       -0.984555E-01    0.447164E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17890955     iterations=    12 aa    -0.831711       -0.415712         2.30527    
guidesymopt> BEST orientation guidesym value     -20.72102354     for aa    -0.4489663927         2.176199734         1.011194487     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3509708     RMS=    0.6347821597E-02
guidesymcheck> mean and sd:         0.5097168360        0.4892202701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.8180291622        2.8180291622       -3.7481958647
guidesymcheck> mean and sd:         0.4896367427        0.4444995671 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.9899960020        2.6502830438       -3.6300925701
      29        2.0794078767        4.8974370389       -3.7481958647
guidesymcheck> suggest replacing atom       29 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41439 E=     -118.8360683383 steps=   84 RMS= 0.51340E-02                               t=     2517.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41440 E=     -119.7659812674 steps=   88 RMS= 0.67573E-02                               t=     2517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41441 E=    -119.829728553349     steps=  148 RMS= 0.72519E-02 Markov E=    -121.350970827245     t=     2517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41442 E=    -119.945795670621     steps=   70 RMS= 0.64240E-02 Markov E=    -121.350970827245     t=     2517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41443 E=    -119.907486866026     steps=   85 RMS= 0.73625E-02 Markov E=    -121.350970827245     t=     2517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41444 E=    -120.251675795971     steps=   73 RMS= 0.70384E-02 Markov E=    -121.350970827245     t=     2517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41445 E=    -120.503166308571     steps=   89 RMS= 0.78699E-02 Markov E=    -121.350970827245     t=     2517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41446 E=    -119.021529396692     steps=  105 RMS= 0.78165E-02 Markov E=    -121.350970827245     t=     2517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41447 E=    -120.430420769845     steps=   79 RMS= 0.66062E-02 Markov E=    -121.350970827245     t=     2517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41448 E=    -120.480668682508     steps=  135 RMS= 0.74447E-02 Markov E=    -121.350970827245     t=     2518.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41449 E=    -120.693876008522     steps=  117 RMS= 0.79396E-02 Markov E=    -121.350970827245     t=     2518.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41450 E=    -120.422542276090     steps=   90 RMS= 0.71327E-02 Markov E=    -121.350970827245     t=     2518.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41451 E=    -121.349631408488     steps=   54 RMS= 0.70630E-02 Markov E=    -121.350970827245     t=     2518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41452 E=    -120.713132512901     steps=   71 RMS= 0.56768E-02 Markov E=    -121.349631408488     t=     2518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41453 E=    -121.343880928783     steps=   61 RMS= 0.67892E-02 Markov E=    -121.349631408488     t=     2518.2
guidesymopt> initial guidesym value for identity orientation=    -19.81559609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66773419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22230458     iterations=     9 aa    -0.659745        -1.44145        0.436016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33659772     iterations=     9 aa      2.29096       -0.747767        0.411052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32829191     iterations=    17 aa     0.774316E-01    0.315553         1.07838    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33810323     iterations=    14 aa     0.339569         1.03098        -2.15558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62743921     iterations=    12 aa      1.94425        0.826647       -0.627887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33659772     iterations=    16 aa     -2.04431        -2.09565        -1.18847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05394148     iterations=     8 aa     -2.35208        -1.52750       -0.842376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98156849     iterations=    13 aa    -0.301482       -0.477251        0.931947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33659772     iterations=     7 aa     0.616311        0.898163        -2.65334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16303719     iterations=    21 aa     -1.14206        0.453657        -1.07780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62743921     iterations=    11 aa    -0.485003       -0.983386        0.356136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98156849     iterations=    18 aa      2.56316       -0.962774       -0.592325    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66773419     iterations=     7 aa     -2.48434       -0.668098E-01   -0.607455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26828532     iterations=    11 aa     -1.21728        0.676657E-01     1.34968    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33659772     iterations=    10 aa      2.43439       -0.303259        0.582904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98156849     iterations=     8 aa    -0.307796         2.81501        0.720602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28197085     iterations=    17 aa     0.407777       -0.942925         2.07177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40231493     iterations=    13 aa      1.26075        0.137718         1.91317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40231493     iterations=    20 aa     -2.11965        0.586234        0.823177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33810323     iterations=     6 aa      1.96212        -1.16452        0.195232    
guidesymopt> BEST orientation guidesym value     -20.66773419     for aa     -1.868674089        -1.491771334       -0.2113742912E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3438809     RMS=    0.6789201027E-02
guidesymcheck> mean and sd:         0.4846075438        0.3681154483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8306506624        1.8306506624       -3.5676258443
guidesymcheck> mean and sd:         0.5090036823        0.4336604266 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.4394800708        3.9470011172       -3.6209181725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41454 E=    -119.873903613549     steps=  141 RMS= 0.68513E-02 Markov E=    -121.343880928783     t=     2518.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41455 E=    -121.451451111930     steps=   79 RMS= 0.54339E-02 Markov E=    -121.343880928783     t=     2518.4
guidesymopt> initial guidesym value for identity orientation=    -19.93882426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50129291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04450114     iterations=    10 aa    -0.349353        0.460987        0.784608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91690575     iterations=    11 aa     0.902414       -0.946158         1.81318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33282991     iterations=     7 aa     0.286878       -0.682442       -0.565098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45212424     iterations=    13 aa     0.428842         2.23899       -0.962589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29404595     iterations=    12 aa     0.164105         2.41845        0.599928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24397064     iterations=     9 aa      1.19629        0.413064       -0.882590    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52338508     iterations=    10 aa     0.188249        -2.55696        0.805702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45212424     iterations=    11 aa      1.03649       -0.335460         1.09400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24397064     iterations=    15 aa    -0.621395        -1.86177        0.543533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50129291     iterations=     8 aa      2.36711         1.21673         1.06125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30360002     iterations=    10 aa    -0.871298       -0.219578       -0.758866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44870303     iterations=    16 aa     0.184938        0.265808        0.233860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50129291     iterations=    23 aa      2.40165       -0.287648        0.596639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97426467     iterations=    12 aa      1.11660        0.176062        0.375771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50129291     iterations=    17 aa     -1.85343        -2.18642        -1.22008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37892601     iterations=    12 aa     -1.15335       -0.269569        -1.22922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45212424     iterations=    24 aa     -2.08258        -1.88020         1.58134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37892601     iterations=    10 aa    -0.861800       -0.699612       -0.426306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00761864     iterations=     6 aa      1.47514        0.839367         1.99048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37892601     iterations=    10 aa     -1.26598         2.03954         1.37596    
guidesymopt> BEST orientation guidesym value     -20.52338508     for aa     0.1882489751        -2.556956202        0.8057016767     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4514511     RMS=    0.5433939614E-02
guidesymcheck> mean and sd:         0.5014160692        0.3855654960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0912409748        2.0912409748       -3.5523568593
guidesymcheck> mean and sd:         0.5534527761        0.4734566967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.7850774099        4.2224333825       -3.6064754529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41456 E=    -121.451734958425     steps=   94 RMS= 0.50942E-02 Markov E=    -121.451451111930     t=     2518.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41457 E=    -120.267732351389     steps=  113 RMS= 0.78627E-02 Markov E=    -121.451734958425     t=     2518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41458 E=    -120.518593935430     steps=   91 RMS= 0.59355E-02 Markov E=    -121.451734958425     t=     2518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41459 E=    -119.663708473405     steps=  109 RMS= 0.64618E-02 Markov E=    -121.451734958425     t=     2518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41460 E=    -120.345310119262     steps=   94 RMS= 0.76996E-02 Markov E=    -121.451734958425     t=     2518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41461 E=    -121.368796816162     steps=  139 RMS= 0.63837E-02 Markov E=    -121.451734958425     t=     2518.8
guidesymopt> initial guidesym value for identity orientation=    -19.92147922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49784041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04106933     iterations=    15 aa     -2.06780        -1.87258       -0.714992    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62415715     iterations=    11 aa     -2.23628       -0.196966        0.885013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33774539     iterations=    13 aa      1.12746        0.492258       -0.713625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25506213     iterations=     8 aa    -0.535107        -1.02651         1.33738    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62415715     iterations=    14 aa     -1.35037         1.63000       -0.240070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33774539     iterations=    12 aa     -1.25633         1.22412         2.56385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45200419     iterations=    16 aa    -0.844013       -0.304338       -0.647570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27352216     iterations=    21 aa     0.763484       -0.592327E-01     1.52307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41417089     iterations=    11 aa     0.869739        -2.53733        0.961608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41417089     iterations=    15 aa     0.121968        0.793982         1.28672    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62415715     iterations=     9 aa      1.00740       -0.318364        0.675420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45200419     iterations=     8 aa      1.07118         2.03012        0.413368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36360538     iterations=    11 aa    -0.899713       -0.812351        0.928512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27352216     iterations=    15 aa     -2.52195        0.407831        0.600731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06207600     iterations=    11 aa    -0.152800E-01   -0.615596         1.95833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04106933     iterations=    10 aa      1.43936        -2.16257        0.250477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32984954     iterations=     9 aa     0.164438        0.174204       -0.575915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88636015     iterations=    12 aa     0.826484         1.92734       -0.223742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32984954     iterations=     8 aa     0.323906       -0.116623        -2.87950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00595893     iterations=     9 aa     -1.60404        0.957839       -0.886485    
guidesymopt> BEST orientation guidesym value     -20.62415715     for aa     -2.236284368       -0.1969655714        0.8850127437     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3687968     RMS=    0.6383660788E-02
guidesymcheck> mean and sd:         0.4701387133        0.3619641429 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.9502558363        1.9502558363       -3.6591491964
guidesymcheck> mean and sd:         0.4789671553        0.3683468352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.0191774369        3.9694332732       -3.6591491964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41462 E=    -121.451169201800     steps=   96 RMS= 0.70821E-02 Markov E=    -121.368796816162     t=     2518.9
guidesymopt> initial guidesym value for identity orientation=    -20.09199341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49630735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19921757     iterations=     9 aa     0.840637        -1.58310         1.71161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28249843     iterations=     9 aa     0.373257        0.910375        0.633103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18678460     iterations=    11 aa     0.652152        -2.48366        -1.68307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99159290     iterations=    17 aa    -0.794805       -0.863185       -0.851256    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56430930     iterations=     8 aa    -0.858490       -0.237537       -0.738396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34449152     iterations=     9 aa    -0.344961        -1.45582       -0.301937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41350892     iterations=    19 aa    -0.787858        0.779608        0.533036    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56430930     iterations=    12 aa      2.31842        0.293579       -0.556500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26633154     iterations=    10 aa    -0.570173        -1.87680        0.554055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97719975     iterations=     9 aa     -1.80492        -1.78531        0.741489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06749198     iterations=     9 aa     0.597498       -0.650685         1.15777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31035138     iterations=     8 aa      1.17244         1.44868        0.562119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41350892     iterations=     7 aa     0.775480         1.08118        -1.96366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41350892     iterations=    15 aa     -1.30871        0.104124E-01     1.88543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49630735     iterations=    25 aa     0.354148       -0.900739       -0.537487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55142648     iterations=    10 aa    -0.409628        -1.03186        0.488817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13738934     iterations=    11 aa    -0.798110E-01    0.721153E-02     2.81682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02949693     iterations=     6 aa     -1.11366         2.03667        0.594045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41350892     iterations=    11 aa      1.98984       -0.832533        0.826455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41350892     iterations=    12 aa      2.36543        0.170387         1.31699    
guidesymopt> BEST orientation guidesym value     -20.56430930     for aa      2.318417610        0.2935793806       -0.5565004993     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4511692     RMS=    0.7082050123E-02
guidesymcheck> mean and sd:         0.5379040536        0.4605927794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.6829878617        2.6829878617       -3.7910270483
guidesymcheck> mean and sd:         0.5351794459        0.4162662072 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9674671086        2.5292825683       -3.3775673247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41463 E=    -121.451427484293     steps=   61 RMS= 0.72222E-02 Markov E=    -121.451169201800     t=     2519.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41464 E=    -119.742490222221     steps=  122 RMS= 0.70473E-02 Markov E=    -121.451427484293     t=     2519.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41465 E=    -121.450586392641     steps=   69 RMS= 0.76217E-02 Markov E=    -121.451427484293     t=     2519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41466 E=    -119.849433987369     steps=   80 RMS= 0.59049E-02 Markov E=    -121.450586392641     t=     2519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41467 E=    -120.082660903785     steps=   91 RMS= 0.62849E-02 Markov E=    -121.450586392641     t=     2519.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41468 E=    -121.450548516302     steps=   87 RMS= 0.78324E-02 Markov E=    -121.450586392641     t=     2519.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41469 E=    -119.683065953888     steps=   64 RMS= 0.79309E-02 Markov E=    -121.450548516302     t=     2519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41470 E=    -119.459629124167     steps=   68 RMS= 0.76906E-02 Markov E=    -121.450548516302     t=     2519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41471 E=    -120.502000917917     steps=   76 RMS= 0.76444E-02 Markov E=    -121.450548516302     t=     2519.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41472 E=    -121.451433293302     steps=   72 RMS= 0.57713E-02 Markov E=    -121.450548516302     t=     2519.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41473 E=    -120.404238979335     steps=  129 RMS= 0.68892E-02 Markov E=    -121.451433293302     t=     2519.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41474 E=    -121.451482964657     steps=   92 RMS= 0.58058E-02 Markov E=    -121.451433293302     t=     2519.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41475 E=    -120.599624507167     steps=  111 RMS= 0.67888E-02 Markov E=    -121.451482964657     t=     2519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41476 E=    -120.381867735556     steps=   69 RMS= 0.75878E-02 Markov E=    -121.451482964657     t=     2519.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41477 E=    -121.450450456015     steps=   79 RMS= 0.77458E-02 Markov E=    -121.451482964657     t=     2519.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41478 E=    -121.451140595041     steps=   63 RMS= 0.65338E-02 Markov E=    -121.450450456015     t=     2519.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41479 E=    -121.057581967351     steps=   70 RMS= 0.55013E-02 Markov E=    -121.451140595041     t=     2519.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41480 E=    -121.451627436905     steps=  114 RMS= 0.60370E-02 Markov E=    -121.451140595041     t=     2519.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41481 E=    -121.451018341535     steps=   79 RMS= 0.73233E-02 Markov E=    -121.451627436905     t=     2519.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41482 E=    -120.906418281472     steps=  104 RMS= 0.78929E-02 Markov E=    -121.451018341535     t=     2520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41483 E=    -120.848755941987     steps=   94 RMS= 0.72368E-02 Markov E=    -121.451018341535     t=     2520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41484 E=    -121.451597794319     steps=   60 RMS= 0.48144E-02 Markov E=    -121.451018341535     t=     2520.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41485 E=    -121.451578545073     steps=   67 RMS= 0.58776E-02 Markov E=    -121.451597794319     t=     2520.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41486 E=    -121.160348965505     steps=  110 RMS= 0.74149E-02 Markov E=    -121.451578545073     t=     2520.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41487 E=    -120.121233078361     steps=   61 RMS= 0.75256E-02 Markov E=    -121.451578545073     t=     2520.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41488 E=    -120.681136942223     steps=   86 RMS= 0.65930E-02 Markov E=    -121.451578545073     t=     2520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41489 E=    -121.451188931766     steps=   47 RMS= 0.62434E-02 Markov E=    -121.451578545073     t=     2520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41490 E=    -120.665541359049     steps=   71 RMS= 0.57534E-02 Markov E=    -121.451188931766     t=     2520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41491 E=    -121.451117921249     steps=   52 RMS= 0.73927E-02 Markov E=    -121.451188931766     t=     2520.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41492 E=    -119.938269970785     steps=   85 RMS= 0.77239E-02 Markov E=    -121.451117921249     t=     2520.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41493 E=    -119.906388425524     steps=   89 RMS= 0.75718E-02 Markov E=    -121.451117921249     t=     2520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41494 E=    -121.450745350334     steps=   67 RMS= 0.79249E-02 Markov E=    -121.451117921249     t=     2520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41495 E=    -121.450990504333     steps=   59 RMS= 0.78982E-02 Markov E=    -121.450745350334     t=     2520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41496 E=    -119.816277151814     steps=  121 RMS= 0.75347E-02 Markov E=    -121.450990504333     t=     2520.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41497 E=    -120.502527646199     steps=   58 RMS= 0.78471E-02 Markov E=    -121.450990504333     t=     2520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41498 E=    -121.450974511179     steps=   70 RMS= 0.63947E-02 Markov E=    -121.450990504333     t=     2520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41499 E=    -121.024256764848     steps=   75 RMS= 0.74676E-02 Markov E=    -121.450974511179     t=     2520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41500 E=    -120.334712298789     steps=   74 RMS= 0.75689E-02 Markov E=    -121.450974511179     t=     2520.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41501 E=    -120.249831144426     steps=  172 RMS= 0.74622E-02 Markov E=    -121.450974511179     t=     2520.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41502 E=    -120.673893433480     steps=  193 RMS= 0.71520E-02 Markov E=    -121.450974511179     t=     2521.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41503 E=    -120.814556159484     steps=   73 RMS= 0.72924E-02 Markov E=    -121.450974511179     t=     2521.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41504 E=    -120.323090917826     steps=   71 RMS= 0.56396E-02 Markov E=    -121.450974511179     t=     2521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41505 E=    -120.863071137145     steps=   91 RMS= 0.65965E-02 Markov E=    -121.450974511179     t=     2521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41506 E=    -121.205663314569     steps=   84 RMS= 0.67388E-02 Markov E=    -121.450974511179     t=     2521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41507 E=    -121.261945409934     steps=   58 RMS= 0.59082E-02 Markov E=    -121.450974511179     t=     2521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41508 E=    -120.968317695026     steps=   86 RMS= 0.65401E-02 Markov E=    -121.450974511179     t=     2521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41509 E=    -120.605993149314     steps=   90 RMS= 0.66489E-02 Markov E=    -121.450974511179     t=     2521.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41510 E=    -120.608933652610     steps=  141 RMS= 0.79646E-02 Markov E=    -121.450974511179     t=     2521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41511 E=    -120.734920910501     steps=   53 RMS= 0.71602E-02 Markov E=    -121.450974511179     t=     2521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41512 E=    -120.380646011062     steps=   49 RMS= 0.61319E-02 Markov E=    -121.450974511179     t=     2521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41513 E=    -119.370494523422     steps=   97 RMS= 0.61001E-02 Markov E=    -121.450974511179     t=     2521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41514 E=    -119.552421890537     steps=   97 RMS= 0.73036E-02 Markov E=    -121.450974511179     t=     2521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41515 E=    -119.281539849097     steps=  140 RMS= 0.76789E-02 Markov E=    -121.450974511179     t=     2521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41516 E=    -119.962380767436     steps=   61 RMS= 0.54687E-02 Markov E=    -121.450974511179     t=     2521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41517 E=    -120.542488693211     steps=  135 RMS= 0.73966E-02 Markov E=    -121.450974511179     t=     2521.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41518 E=    -120.256074247197     steps=   81 RMS= 0.65627E-02 Markov E=    -121.450974511179     t=     2521.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41519 E=    -120.382563346296     steps=   80 RMS= 0.47931E-02 Markov E=    -121.450974511179     t=     2521.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41520 E=    -121.450869588724     steps=   60 RMS= 0.60561E-02 Markov E=    -121.450974511179     t=     2521.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41521 E=    -119.007081545699     steps=  121 RMS= 0.63082E-02 Markov E=    -121.450869588724     t=     2521.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41522 E=    -119.893026556558     steps=  110 RMS= 0.61447E-02 Markov E=    -121.450869588724     t=     2522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41523 E=    -120.394800861782     steps=   75 RMS= 0.76340E-02 Markov E=    -121.450869588724     t=     2522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41524 E=    -119.458233759165     steps=  104 RMS= 0.71867E-02 Markov E=    -121.450869588724     t=     2522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41525 E=    -121.450923752057     steps=   52 RMS= 0.77146E-02 Markov E=    -121.450869588724     t=     2522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41526 E=    -120.734282849220     steps=   69 RMS= 0.70694E-02 Markov E=    -121.450923752057     t=     2522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41527 E=    -120.854839132812     steps=   55 RMS= 0.60932E-02 Markov E=    -121.450923752057     t=     2522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41528 E=    -120.435452667138     steps=  152 RMS= 0.54849E-02 Markov E=    -121.450923752057     t=     2522.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41529 E=    -121.305615068865     steps=   71 RMS= 0.72584E-02 Markov E=    -121.450923752057     t=     2522.3
guidesymopt> initial guidesym value for identity orientation=    -20.52123143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69992344    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87991492     iterations=     9 aa     0.167822         1.07821        -1.59329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61655856     iterations=    16 aa      2.77213        0.438472       -0.656147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64163498     iterations=    10 aa     -1.10026       -0.705489       -0.921601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74678573     iterations=    11 aa    -0.119013        0.315519        -2.39864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30626092     iterations=    20 aa      1.47778       -0.636127        0.356824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38775042     iterations=     8 aa     0.826325         1.50006         1.64566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78086252     iterations=     9 aa      1.74475       -0.433409        -1.56248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77377646     iterations=    10 aa     0.129657        -2.52044        0.886918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78572039     iterations=    13 aa     -1.79820         1.09926        0.193789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56245385     iterations=    10 aa     0.719094       -0.378790         1.53470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78572039     iterations=    23 aa     -1.23122         1.71938       -0.287049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65434788     iterations=    11 aa      1.66082       -0.540733         2.01906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69992344     iterations=    12 aa    -0.856680E-01     1.21327        -1.64345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49656129     iterations=     9 aa     0.297482        -2.25574         1.37804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36258987     iterations=     7 aa      1.12984       -0.188717        -2.78585    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87991492     iterations=     9 aa      1.06938        -1.90510       -0.235735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78572039     iterations=    12 aa    -0.163562         2.24151       -0.912191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65434788     iterations=     8 aa     0.181712         1.75540       -0.139724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38775042     iterations=     9 aa     -1.58979       -0.609945        0.514900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66972931     iterations=    15 aa      2.12537        0.324661       -0.484573    
guidesymopt> BEST orientation guidesym value     -20.87991492     for aa      1.069379187        -1.905100182       -0.2357347588     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3056151     RMS=    0.7258418691E-02
guidesymcheck> mean and sd:         0.4587675096        0.3020476092 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4501987729        0.3320279261 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.4541635444        1.5516591454       -3.4775733840
      58        2.0855590512        2.2972300308       -3.9149201569
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41530 E=     -119.9798296937 steps=   83 RMS= 0.72058E-02                               t=     2522.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41531 E=     -120.9628937309 steps=   84 RMS= 0.62892E-02                               t=     2522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41532 E=    -120.350808713249     steps=   94 RMS= 0.74938E-02 Markov E=    -121.305615068865     t=     2522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41533 E=    -120.735579520277     steps=   83 RMS= 0.73481E-02 Markov E=    -121.305615068865     t=     2522.6
guidesymopt> initial guidesym value for identity orientation=    -20.04242405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31402358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02787947     iterations=     6 aa      1.50974        0.573532        0.907518    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72728101     iterations=    21 aa      1.27257        0.571987         2.19512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50824745     iterations=    15 aa     -1.15402        0.255188        -1.84351    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72728101     iterations=    11 aa    -0.918265        -1.17477        -2.43450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26889307     iterations=     7 aa     0.383929        -1.32205         1.26659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34682228     iterations=    12 aa      2.39067        -1.65916       -0.165552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62719515     iterations=    23 aa      2.19715       -0.596361        0.660179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31006114     iterations=    13 aa    -0.994014E-01    -2.06245        0.981266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62719515     iterations=    11 aa      1.12476        -1.89153       -0.188521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34571656     iterations=     9 aa    -0.171664       -0.704554         1.37467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16297378     iterations=    11 aa     -1.27182        0.902470        -1.13825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31006114     iterations=    13 aa     0.102690         1.30864         1.25587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26794501     iterations=     8 aa      2.90078        0.738621        -1.16614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51760456     iterations=    13 aa    -0.303701         2.09899         1.10494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16672018     iterations=    10 aa    -0.404165        0.445888         2.09634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30113335     iterations=    30 aa     -1.26336        -1.55221        0.403486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28104264     iterations=    11 aa     0.372274        0.931316E-01     2.51060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51563327     iterations=     9 aa     -1.57017       -0.757443        -1.61374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51563327     iterations=    14 aa     -1.72102       -0.575892        -1.79225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31580516     iterations=    13 aa     0.833396         2.39369        -1.64957    
guidesymopt> BEST orientation guidesym value     -20.72728101     for aa      1.272574646        0.5719874476         2.195118824     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7355795     RMS=    0.7348128999E-02
guidesymcheck> mean and sd:         0.4671215966        0.3269710785 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4623971738        0.3190952796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4787491167        2.2782936023       -3.8792001394
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41534 E=    -119.837911525140     steps=   81 RMS= 0.79665E-02 Markov E=    -120.735579520277     t=     2522.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41535 E=    -119.597004430958     steps=   91 RMS= 0.78991E-02 Markov E=    -120.735579520277     t=     2522.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41536 E=    -120.878213360313     steps=  117 RMS= 0.75291E-02 Markov E=    -120.735579520277     t=     2522.8
guidesymopt> initial guidesym value for identity orientation=    -19.98245808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39973649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63480930     iterations=    27 aa    -0.134446         1.03698        -1.47051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28590199     iterations=    11 aa    -0.622088        0.157269        0.767620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50494241     iterations=     9 aa     0.592152        -1.32550         2.00059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40699786     iterations=    13 aa     0.994793E-01   -0.822752         1.86482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40699786     iterations=    16 aa      2.54093       -0.212195E-01   -0.618209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47696657     iterations=    10 aa     -1.32167        -1.46054        0.395593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40699786     iterations=    11 aa      2.03632         1.34085       -0.116105    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71309564     iterations=     7 aa     -1.24566         1.63537       -0.102210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63480930     iterations=    13 aa    -0.973968       -0.805361         2.40492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63480930     iterations=    13 aa     0.337688         1.15247        -2.20472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26890182     iterations=    11 aa     0.497464E-01   -0.153113       -0.511515E-03
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63480930     iterations=    16 aa    -0.205091         1.00652        -1.33997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02558150     iterations=     7 aa    -0.998146E-01    -1.51930         2.57356    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71309564     iterations=    12 aa     0.707913       -0.825534       -0.439819E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71309564     iterations=    16 aa      1.11647       -0.272164         1.07093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52855281     iterations=    11 aa     0.714259        0.458333       -0.177486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50494241     iterations=    12 aa     -1.08625         2.07509         1.46999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63480930     iterations=    15 aa      2.01385       -0.905700        0.244132    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71309564     iterations=    11 aa      1.27097        0.343417         1.94246    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71309564     iterations=    18 aa      3.11867        0.761967        -1.70889    
guidesymopt> BEST orientation guidesym value     -20.71309564     for aa     -1.245662949         1.635369631       -0.1022097369     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8782134     RMS=    0.7529133337E-02
guidesymcheck> mean and sd:         0.4588521663        0.3354550174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5776450434        1.5776450434       -3.7354084000
guidesymcheck> mean and sd:         0.4661701555        0.3319646035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41537 E=    -120.332717905700     steps=   70 RMS= 0.57021E-02 Markov E=    -120.878213360313     t=     2522.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41538 E=    -120.016799546603     steps=  176 RMS= 0.76905E-02 Markov E=    -120.878213360313     t=     2522.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41539 E=    -119.966387280667     steps=   83 RMS= 0.58301E-02 Markov E=    -120.878213360313     t=     2523.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41540 E=    -120.930374745955     steps=   77 RMS= 0.74273E-02 Markov E=    -120.878213360313     t=     2523.0
guidesymopt> initial guidesym value for identity orientation=    -20.03318574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35952606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26308482     iterations=    11 aa     -1.11321         1.61281       -0.824678    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48795473     iterations=    14 aa    -0.267918         1.78344        0.126206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32718081     iterations=    14 aa    -0.179115         1.54799         1.98445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11835154     iterations=    13 aa     0.898058        -1.78425         1.85432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27018120     iterations=     8 aa    -0.424116         2.13196        -1.75702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21701902     iterations=     6 aa     0.181959         2.37758       -0.511076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43500846     iterations=     7 aa     -1.28700        -1.23414        -2.24789    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70486762     iterations=    11 aa    -0.302658         1.05681        -1.15622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49734650     iterations=    14 aa    -0.575794         1.25862         1.94400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42102985     iterations=    14 aa     0.385460        0.778552        0.797819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51583503     iterations=    11 aa      2.17688        -1.45182        -1.02377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51583503     iterations=    12 aa    -0.635366       -0.510828        0.236718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57946019     iterations=     9 aa     0.915023        0.606388         2.47848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44562910     iterations=    12 aa    -0.549617         2.11470         1.22993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49652744     iterations=    16 aa     -1.66520        -1.22971       -0.405613    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71078691     iterations=    12 aa     0.420444         1.19284        -2.48170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21701902     iterations=     8 aa      1.01667        0.277601E-01     2.15427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57946019     iterations=    11 aa    -0.383251       -0.959635        -2.23611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44562910     iterations=    10 aa      1.96975        -1.66213        -1.74499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70486762     iterations=    15 aa     -1.22447        -2.29574        -1.45551    
guidesymopt> BEST orientation guidesym value     -20.71078691     for aa     0.4204442559         1.192842954        -2.481700273     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9303747     RMS=    0.7427263246E-02
guidesymcheck> mean and sd:         0.4603907429        0.3001302250 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4407209494        0.2652915662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41541 E=    -120.174899824852     steps=   67 RMS= 0.77480E-02 Markov E=    -120.930374745955     t=     2523.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41542 E=    -120.954283713025     steps=   85 RMS= 0.73507E-02 Markov E=    -120.930374745955     t=     2523.1
guidesymopt> initial guidesym value for identity orientation=    -20.39154181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85539454    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85539454     iterations=     9 aa     0.976240        0.697196        -2.47426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94051028     iterations=    10 aa     -2.13994        0.309366        0.778886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85539454     iterations=    20 aa    -0.105231        -2.29952       -0.472891    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94051028     iterations=    18 aa    -0.610471         2.02967       -0.593939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35225147     iterations=     9 aa      1.41602       -0.877052       -0.561168    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94051028     iterations=    11 aa    -0.457618         2.08892       -0.683769    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99036475     iterations=    20 aa      1.76397        -1.25851        0.102497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52020815     iterations=    11 aa     -2.06895       -0.922063E-01     1.34911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34454758     iterations=    10 aa    -0.418884        -1.75646        0.732209E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99036475     iterations=    20 aa    -0.948502        -1.14777         2.80288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81255929     iterations=     9 aa      2.23683       -0.982918E-01    -1.21473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65425303     iterations=    11 aa    -0.748768        0.146929E-01    -1.42878    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99036475     iterations=    13 aa    -0.145872         1.05066        -1.32279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81255929     iterations=     9 aa      1.35682         1.46958       -0.168172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94051028     iterations=     8 aa      1.16877         1.04724         2.62277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50360878     iterations=     9 aa     0.992448        0.153514        -2.22905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64749077     iterations=     8 aa     0.796249         2.49301       -0.321772E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35225147     iterations=     9 aa      1.29375         1.34895         1.46725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57514110     iterations=    19 aa     0.490646         1.73060       -0.452936    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99036475     iterations=    12 aa    -0.637336        0.744593       -0.283022    
guidesymopt> BEST orientation guidesym value     -20.99036475     for aa      1.763965070        -1.258510879        0.1024973458     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9542837     RMS=    0.7350744331E-02
guidesymcheck> mean and sd:         0.4274385525        0.2604679687 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453839022        0.2868958598 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41543 E=    -120.866553182875     steps=  111 RMS= 0.77705E-02 Markov E=    -120.954283713025     t=     2523.2
guidesymopt> initial guidesym value for identity orientation=    -20.15022851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68802391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46163640     iterations=    14 aa     -2.04822       -0.129904         1.39587    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95853647     iterations=    10 aa    -0.728183        -2.36126        -1.29795    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95853647     iterations=     7 aa      2.03978         1.49293         1.36694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74853234     iterations=    17 aa     0.847949       -0.619932        0.305180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44491557     iterations=     9 aa      1.24346        0.868551       -0.367743    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95853647     iterations=    15 aa     -1.11207       -0.826653E-01     1.33356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65327276     iterations=    18 aa      1.16842        -1.00139        -2.09729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41636660     iterations=     9 aa     0.527278E-01    -1.27947       -0.590546    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95853647     iterations=    11 aa     0.630160        -2.11410       -0.718614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58329186     iterations=    19 aa    -0.738710        0.126387        -2.91337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69828489     iterations=     5 aa      1.32164       -0.922670         1.59280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33899036     iterations=     9 aa     0.467626         2.08300       -0.305860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74853234     iterations=    18 aa    -0.635034         2.05088       -0.561536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35868048     iterations=    18 aa     0.212833E-02     1.08465         2.19599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32770043     iterations=    14 aa    -0.829604        -1.31563        0.833905    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95853647     iterations=    13 aa     -1.12280       -0.163540         1.45872    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95853647     iterations=    14 aa    -0.369926         1.00905        -1.01002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45001472     iterations=    13 aa     0.854951E-01     2.45837       -0.687591    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95853647     iterations=     7 aa     -1.09213       -0.752198         2.25066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65327276     iterations=     9 aa     -1.87764       -0.506837       -0.357009    
guidesymopt> BEST orientation guidesym value     -20.95853647     for aa     -1.122796836       -0.1635398403         1.458722593     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8665532     RMS=    0.7770535940E-02
guidesymcheck> mean and sd:         0.4265728136        0.2740188386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4022528426        1.4022528426       -3.4840012475
guidesymcheck> mean and sd:         0.4191453235        0.2528965589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41544 E=    -119.774582849209     steps=   92 RMS= 0.76239E-02 Markov E=    -120.866553182875     t=     2523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41545 E=    -119.668353949007     steps=  119 RMS= 0.70230E-02 Markov E=    -120.866553182875     t=     2523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41546 E=    -119.603531496096     steps=  123 RMS= 0.61840E-02 Markov E=    -120.866553182875     t=     2523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41547 E=    -120.536372521837     steps=  101 RMS= 0.74030E-02 Markov E=    -120.866553182875     t=     2523.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41548 E=    -119.990393427341     steps=  146 RMS= 0.74616E-02 Markov E=    -120.866553182875     t=     2523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41549 E=    -120.996075942985     steps=   83 RMS= 0.68210E-02 Markov E=    -120.866553182875     t=     2523.6
guidesymopt> initial guidesym value for identity orientation=    -20.31259265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62430479    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66818956     iterations=    22 aa      2.01575        -1.61264        -1.40991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73550257     iterations=     7 aa      1.52474       -0.789049         1.78605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36897058     iterations=     8 aa    -0.891905        -1.81893         1.43401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33181795     iterations=     8 aa      2.00418       -0.864382       -0.613144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65701774     iterations=     7 aa    -0.704847       -0.298916       -0.534763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50554000     iterations=     8 aa     -2.44436        -1.47557       -0.133756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66818956     iterations=    13 aa    -0.349243         2.35008         1.13584    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75395340     iterations=    12 aa     -1.28520        -1.44162       -0.245830E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66818455     iterations=    14 aa    -0.314991E-02     1.43244         1.79728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09172717     iterations=    10 aa     -1.02265        -1.01991         2.54422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74107749     iterations=    17 aa     -2.44009       -0.144186       -0.685065    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09172717     iterations=    12 aa     0.583462         1.24639        -2.38149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47849469     iterations=     6 aa     0.101788       -0.745807E-01    0.883660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40902746     iterations=     6 aa     -1.12107         1.06319        0.874099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89148800     iterations=     8 aa     -1.03638         1.78745       -0.324238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27296502     iterations=     7 aa     -2.47137         1.18279       -0.628240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41220198     iterations=    12 aa    -0.240941        -2.36992       -0.272817    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09172717     iterations=    15 aa     -1.01032        0.286250        0.702872    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09172717     iterations=    13 aa    -0.456076        -2.36207        -1.20703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40754241     iterations=    11 aa     -2.01933        0.669701        -1.79369    
guidesymopt> BEST orientation guidesym value     -21.09172717     for aa     -1.022649399        -1.019909658         2.544220650     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9960759     RMS=    0.6821024041E-02
guidesymcheck> mean and sd:         0.4072754606        0.2696970745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3170731837        1.3170731837       -3.7367638248
guidesymcheck> mean and sd:         0.4106285044        0.2666218682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41550 E=    -121.191309956615     steps=  164 RMS= 0.73171E-02 Markov E=    -120.996075942985     t=     2523.8
guidesymopt> initial guidesym value for identity orientation=    -20.33172472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12213289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87983746     iterations=     5 aa     0.985518       -0.313896        -1.97675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84256355     iterations=    21 aa      1.03667       -0.347242        0.771170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04929302     iterations=     9 aa     -1.08540        0.138615        0.998221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61263188     iterations=     6 aa     -1.44746       -0.785788        -1.67558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48193424     iterations=    19 aa      1.59160       -0.433317        0.606395E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87983746     iterations=    13 aa    -0.147672E-01    0.959422         1.54409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57150258     iterations=    12 aa     -1.60131        -1.06411        0.769018E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04929302     iterations=    15 aa      1.22615        -1.72338       -0.328151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34197724     iterations=    16 aa     0.932513        -1.82221        -2.12156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34580119     iterations=     9 aa     0.256453E-01    -2.39337         1.93490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87983746     iterations=    11 aa     0.525962        0.683294        0.294678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48193424     iterations=     8 aa     0.278849        -1.93445        -1.62805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91303377     iterations=    11 aa      2.20900       -0.555016        0.373611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84256355     iterations=    12 aa     -2.21883       -0.490008E-01    0.910891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64686625     iterations=     7 aa     -2.21543       -0.785681         1.64275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81729865     iterations=    15 aa      1.62966        -1.65375        0.747979E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48193424     iterations=     9 aa     -1.38228        0.566491       -0.134539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34580119     iterations=    25 aa     -1.77135        0.260712       -0.298666    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12213289     iterations=    18 aa     0.107610         2.16185        0.799055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04929302     iterations=     6 aa      2.23530        0.366877        0.971461    
guidesymopt> BEST orientation guidesym value     -21.12213289     for aa      2.166842560        -1.395063040        -1.529662999     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1913100     RMS=    0.7317129743E-02
guidesymcheck> mean and sd:         0.4205639639        0.3052293520 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4421479009        0.3341710408 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41551 E=    -121.191306167483     steps=   47 RMS= 0.76208E-02 Markov E=    -121.191309956615     t=     2523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41552 E=    -120.515253363535     steps=   95 RMS= 0.68688E-02 Markov E=    -121.191306167483     t=     2523.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41553 E=    -121.190795931533     steps=   52 RMS= 0.74187E-02 Markov E=    -121.191306167483     t=     2523.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41554 E=    -120.796537006351     steps=   87 RMS= 0.66974E-02 Markov E=    -121.190795931533     t=     2524.0
guidesymopt> initial guidesym value for identity orientation=    -20.47724320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08985363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66152465     iterations=    18 aa    -0.622670         1.82556       -0.310915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41476815     iterations=     9 aa     0.141320       -0.506188        0.984843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61736724     iterations=    15 aa     -1.19875        -1.63950        0.172617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01363079     iterations=    11 aa     -1.11123        -2.28137        -1.39289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01363079     iterations=     9 aa      2.24877        0.668001         1.11485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45241361     iterations=     8 aa    -0.273562         2.09080         1.73493    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08985363     iterations=    13 aa     -1.25906        0.219274        -1.76513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56463168     iterations=     9 aa      1.68657       -0.758338         1.61758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81181933     iterations=    11 aa     0.990925        -2.41925         1.11602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88795584     iterations=    15 aa    -0.506187         2.10443       -0.718496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32640604     iterations=    11 aa      2.49075       -0.905601         1.22878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32575438     iterations=    13 aa      1.70961         1.72369       -0.920471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01363079     iterations=    14 aa    -0.579500        0.867960       -0.502675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45517042     iterations=     7 aa      2.42988       -0.402412        -1.59296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32163410     iterations=     7 aa     -1.11325         2.09858        -1.71098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52062439     iterations=    11 aa      3.00780        0.930709       -0.100095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01363079     iterations=    10 aa    -0.974580        0.387069        0.595109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88795584     iterations=    10 aa    -0.608735        -1.24613        -2.27205    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81181933     iterations=    12 aa    -0.432343        -2.33268        0.641185    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08985363     iterations=    16 aa     0.512635         2.04275        0.613485    
guidesymopt> BEST orientation guidesym value     -21.08985363     for aa     -1.267668518        0.2909554347        -1.855387071     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7965370     RMS=    0.6697366691E-02
guidesymcheck> mean and sd:         0.4523230472        0.3511051957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5222207203        1.5222207203       -3.6825085824
guidesymcheck> mean and sd:         0.4370654348        0.3291004919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41555 E=    -120.484166800608     steps=   93 RMS= 0.76070E-02 Markov E=    -120.796537006351     t=     2524.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41556 E=    -120.523668947535     steps=  110 RMS= 0.65708E-02 Markov E=    -120.796537006351     t=     2524.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41557 E=    -118.439517805937     steps=   96 RMS= 0.73590E-02 Markov E=    -120.796537006351     t=     2524.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41558 E=    -121.190492986618     steps=  106 RMS= 0.72320E-02 Markov E=    -120.796537006351     t=     2524.2
guidesymopt> initial guidesym value for identity orientation=    -20.39974063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13692464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04128060     iterations=     9 aa    -0.154613E-01     1.16642        -1.56456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31384131     iterations=    14 aa     0.616906        0.464998         2.39692    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49491822     iterations=    10 aa      1.66036        0.468404        0.867359    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13692464     iterations=    19 aa    -0.681251       -0.847324        0.941052E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52285328     iterations=     9 aa      2.12096       -0.229157       -0.301074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85011674     iterations=    14 aa      2.34263         1.53246         1.21281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91321961     iterations=     7 aa     -1.91393        -1.24274       -0.180476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39074833     iterations=    11 aa     0.810076        -1.36662        -1.79762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39074833     iterations=    13 aa     -1.18411         1.68892        -1.37427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67870103     iterations=    11 aa     -1.61972       -0.939288        -2.61516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04128060     iterations=    14 aa    -0.749277        0.716311       -0.136353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49491822     iterations=     7 aa     -1.51513       -0.282890        0.778755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61594015     iterations=    21 aa      1.26076        -1.04370         1.36530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85011674     iterations=    13 aa      1.18718         3.08261         1.25711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83833847     iterations=    30 aa     0.637293       -0.851682       -0.336154    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13692464     iterations=    17 aa    -0.376942         2.21549         1.06167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04128060     iterations=    10 aa      1.70812        -1.23326        0.750409E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04128060     iterations=     8 aa      1.54198        -1.43555       -0.740909E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04128060     iterations=     9 aa     -1.15462       -0.357289         1.77131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57669271     iterations=    12 aa    -0.953436         2.84428       -0.718256E-01
guidesymopt> BEST orientation guidesym value     -21.13692464     for aa    -0.6812509391       -0.8473241985        0.9410520426E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1904930     RMS=    0.7231961259E-02
guidesymcheck> mean and sd:         0.4497373250        0.3393454783 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4233468536        0.3082495270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41559 E=    -121.189587617701     steps=   49 RMS= 0.72530E-02 Markov E=    -121.190492986618     t=     2524.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41560 E=    -120.393487977200     steps=   75 RMS= 0.64196E-02 Markov E=    -121.189587617701     t=     2524.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41561 E=    -119.911091660965     steps=   86 RMS= 0.71187E-02 Markov E=    -121.189587617701     t=     2524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41562 E=    -120.718304177378     steps=  155 RMS= 0.59585E-02 Markov E=    -121.189587617701     t=     2524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41563 E=    -120.379509764447     steps=  106 RMS= 0.70065E-02 Markov E=    -121.189587617701     t=     2524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41564 E=    -121.190342740866     steps=  108 RMS= 0.75209E-02 Markov E=    -121.189587617701     t=     2524.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41565 E=    -119.578256585028     steps=  101 RMS= 0.78779E-02 Markov E=    -121.190342740866     t=     2524.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41566 E=    -121.190626209900     steps=   49 RMS= 0.66325E-02 Markov E=    -121.190342740866     t=     2524.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41567 E=    -120.248054830999     steps=  139 RMS= 0.61432E-02 Markov E=    -121.190626209900     t=     2524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41568 E=    -120.372651384767     steps=   96 RMS= 0.67338E-02 Markov E=    -121.190626209900     t=     2524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41569 E=    -121.191004579176     steps=   81 RMS= 0.62940E-02 Markov E=    -121.190626209900     t=     2524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41570 E=    -120.129648303936     steps=   90 RMS= 0.76607E-02 Markov E=    -121.191004579176     t=     2524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41571 E=    -120.049468427319     steps=   95 RMS= 0.67831E-02 Markov E=    -121.191004579176     t=     2525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41572 E=    -120.044084708526     steps=   94 RMS= 0.52737E-02 Markov E=    -121.191004579176     t=     2525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41573 E=    -121.191487406543     steps=   68 RMS= 0.66564E-02 Markov E=    -121.191004579176     t=     2525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41574 E=    -119.650838951589     steps=  138 RMS= 0.72618E-02 Markov E=    -121.191487406543     t=     2525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41575 E=    -120.399325356895     steps=  106 RMS= 0.66712E-02 Markov E=    -121.191487406543     t=     2525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41576 E=    -120.541313337812     steps=   81 RMS= 0.55394E-02 Markov E=    -121.191487406543     t=     2525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41577 E=    -121.191441203839     steps=   54 RMS= 0.75336E-02 Markov E=    -121.191487406543     t=     2525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41578 E=    -120.287338677102     steps=   73 RMS= 0.60605E-02 Markov E=    -121.191441203839     t=     2525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41579 E=    -121.191026907010     steps=   98 RMS= 0.65899E-02 Markov E=    -121.191441203839     t=     2525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41580 E=    -120.508411250627     steps=   89 RMS= 0.78814E-02 Markov E=    -121.191026907010     t=     2525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41581 E=    -120.218938312645     steps=   73 RMS= 0.74323E-02 Markov E=    -121.191026907010     t=     2525.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41582 E=    -121.069750565523     steps=   84 RMS= 0.68791E-02 Markov E=    -121.191026907010     t=     2525.5
guidesymopt> initial guidesym value for identity orientation=    -20.24482381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75921303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65934569     iterations=     6 aa     0.278823         2.54450        0.710269    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07002593     iterations=    11 aa     -1.26478        0.195534        -1.78946    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07002593     iterations=    13 aa      2.03095        -1.76084        -1.62969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45031160     iterations=     8 aa      1.50431         1.10608         1.38208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77443546     iterations=    13 aa    -0.489757         2.11284       -0.591452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99008197     iterations=     7 aa     0.449315        -2.17917       -0.806119    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07002593     iterations=    16 aa      2.26434       -0.261956        -1.14268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31423786     iterations=     8 aa      1.63993       -0.767152        -1.08771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99008197     iterations=    17 aa      2.16762         1.08418         1.24281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48766472     iterations=     9 aa    -0.881424        0.688116        -1.42434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48766472     iterations=     7 aa    -0.756220        0.921540        -1.81334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87213537     iterations=    17 aa      2.81663        -1.42192         1.32441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53783116     iterations=    11 aa     0.147949        -2.24424         1.38158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58434208     iterations=     7 aa    -0.539519         1.65772        0.528817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45031160     iterations=    16 aa    -0.866815         1.32685        -1.09504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75921303     iterations=    11 aa    -0.575429        0.531075        0.323341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32225722     iterations=     8 aa     0.502009         1.47406        0.518411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31423786     iterations=     7 aa     -1.44450        0.582501        -1.10338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99008197     iterations=    15 aa     0.350244         1.23521        -2.09514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48766472     iterations=    10 aa    -0.621031       -0.961260         1.57851    
guidesymopt> BEST orientation guidesym value     -21.07002593     for aa      2.264335577       -0.2619555247        -1.142681203     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0697506     RMS=    0.6879149480E-02
guidesymcheck> mean and sd:         0.4196370914        0.3234014262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4472904464        0.3649287924 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41583 E=    -121.069856209242     steps=   52 RMS= 0.74295E-02 Markov E=    -121.069750565523     t=     2525.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41584 E=    -121.002377866969     steps=   74 RMS= 0.55697E-02 Markov E=    -121.069856209242     t=     2525.6
guidesymopt> initial guidesym value for identity orientation=    -20.20123924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64522606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43177952     iterations=    14 aa      3.32475        0.245321       -0.266116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25825043     iterations=     9 aa    -0.938892         1.10433        0.575685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48693103     iterations=    15 aa     0.968613E-01   -0.856313        -1.12768    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94877151     iterations=    11 aa     -1.22939        0.941187E-01    -1.60017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29748582     iterations=    10 aa     0.897688        0.202695        0.149700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43177952     iterations=     7 aa     0.226721        0.330674         3.09392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42198697     iterations=    10 aa     -1.00765        -1.24762        -2.12980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33411167     iterations=    12 aa     -1.45478        0.989638       -0.708722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46593333     iterations=    10 aa      1.20249        -2.14125         1.06676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75624099     iterations=    12 aa     -2.29530       -0.605348       -0.513733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64522606     iterations=    17 aa    -0.838325        0.273084         1.08948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37286819     iterations=    11 aa     -2.47657       -0.372830         1.79581    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85559057     iterations=    16 aa      1.79256         1.96890         1.50206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55385962     iterations=    13 aa      1.57238        0.806478        -1.57320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43177952     iterations=    11 aa    -0.328208E-01   -0.314159        -2.15546    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94877151     iterations=    26 aa      1.49837         1.40825       -0.864105E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42198697     iterations=    16 aa     0.419484        -1.18937       -0.446224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63159777     iterations=     9 aa      2.07283         1.17112       -0.172668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33411167     iterations=     7 aa     -1.49125        0.915046       -0.640395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46316290     iterations=    14 aa     0.279803        -1.72460         1.20061    
guidesymopt> BEST orientation guidesym value     -20.94877151     for aa     -1.229394238        0.9411874284E-01    -1.600165589     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0023779     RMS=    0.5569650016E-02
guidesymcheck> mean and sd:         0.4692981425        0.3508036188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4511398376        0.3306725757 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41585 E=    -121.002588742856     steps=   86 RMS= 0.44920E-02 Markov E=    -121.002377866969     t=     2525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41586 E=    -120.382715982761     steps=  102 RMS= 0.40767E-02 Markov E=    -121.002588742856     t=     2525.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41587 E=    -120.074252842800     steps=   70 RMS= 0.64859E-02 Markov E=    -121.002588742856     t=     2525.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41588 E=    -121.002229352284     steps=   59 RMS= 0.61245E-02 Markov E=    -121.002588742856     t=     2525.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41589 E=    -120.224658407272     steps=  107 RMS= 0.76145E-02 Markov E=    -121.002229352284     t=     2525.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41590 E=    -120.003233911105     steps=   60 RMS= 0.60027E-02 Markov E=    -121.002229352284     t=     2525.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41591 E=    -120.119991010910     steps=   95 RMS= 0.73604E-02 Markov E=    -121.002229352284     t=     2526.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41592 E=    -120.050143469877     steps=   72 RMS= 0.75869E-02 Markov E=    -121.002229352284     t=     2526.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41593 E=    -120.872948547292     steps=   48 RMS= 0.64487E-02 Markov E=    -121.002229352284     t=     2526.1
guidesymopt> initial guidesym value for identity orientation=    -20.27218688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87320567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40719831     iterations=     7 aa     -1.46817       -0.233750        -1.78194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50367102     iterations=     7 aa      1.60505       -0.938963        -1.32744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50367102     iterations=     7 aa    -0.846863         1.88487        -2.27317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59331533     iterations=     7 aa      1.70388       -0.962439         1.64207    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99885244     iterations=     8 aa      1.62406        -1.35572       -0.223658E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47575650     iterations=    10 aa      1.75965       -0.263451        -1.69123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50367102     iterations=     7 aa     -1.16418       -0.935471        0.488622    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00896236     iterations=    21 aa      1.17731        -1.10377         2.69267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56803430     iterations=    12 aa     0.914835E-01    0.967966        0.771850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66304971     iterations=    12 aa     0.707955         2.35342        0.528016    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00896236     iterations=     9 aa     -1.09870       -0.283509        -1.01603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40719831     iterations=    12 aa      2.31990       -0.261808        -1.64379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91944064     iterations=    11 aa    -0.856061        0.185506        0.686899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56646535     iterations=    24 aa     -2.29253        0.571185        0.574291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42661535     iterations=     8 aa     -2.20271        -1.30546        0.153991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37659926     iterations=    19 aa     -1.09189         2.38469        -1.19486    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00896236     iterations=    13 aa     -2.93890         1.03894         1.71187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44716671     iterations=     9 aa      2.67650        0.256479        -1.95142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82418618     iterations=    17 aa     0.920036       -0.343895E-01    -1.44584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66304971     iterations=    10 aa     0.334941         2.47892        0.661383    
guidesymopt> BEST orientation guidesym value     -21.00896236     for aa      1.177309095        -1.103767783         2.692669448     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8729485     RMS=    0.6448731221E-02
guidesymcheck> mean and sd:         0.4854992785        0.3761777047 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4606770890        0.3453638062 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41594 E=    -120.866673837865     steps=   52 RMS= 0.46726E-02 Markov E=    -120.872948547292     t=     2526.1
guidesymopt> initial guidesym value for identity orientation=    -20.34133001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93491407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35707271     iterations=     9 aa     0.287246         1.43227       -0.916313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46162784     iterations=     7 aa     0.487402        -1.18225        0.313162    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06097548     iterations=    12 aa    -0.286622E-01    -2.31291        -1.02163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79104163     iterations=    12 aa      1.19633        0.874761E-01     1.46124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35707271     iterations=     8 aa    -0.137163         1.40426       -0.431295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63000830     iterations=    22 aa     -1.25608        -2.02725       -0.291298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00686762     iterations=    23 aa     0.375979        -1.23104         1.86184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93674100     iterations=     7 aa    -0.359633        0.834951        -1.10901    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06097548     iterations=     8 aa    -0.908356        0.481766        0.344645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60427464     iterations=     9 aa    -0.380513        -2.19580        0.382847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93491407     iterations=    15 aa     0.233087        0.891904        -1.77730    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00686762     iterations=    22 aa     0.519679        -1.23056         2.03550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41275412     iterations=    15 aa     -1.09841        -2.26622        0.975567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58825480     iterations=     7 aa    -0.703563        -1.51295       -0.525194    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06097548     iterations=    17 aa     -1.05904        0.149127        0.975083    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93491407     iterations=    11 aa    -0.471966        -2.46849       -0.814058    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06097548     iterations=     7 aa     -1.13593       -0.324283         1.71875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58927311     iterations=    10 aa     0.597821        -1.15579       -0.288860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47144174     iterations=     7 aa     -1.68254        0.671589       -0.717268    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06097548     iterations=     8 aa      2.14334         1.21402         1.28408    
guidesymopt> BEST orientation guidesym value     -21.06097548     for aa     -1.059037510        0.1491272454        0.9750833708     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8666738     RMS=    0.4672602771E-02
guidesymcheck> mean and sd:         0.4347547039        0.2637535148 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3034259750        1.3034259750       -3.7639236410
guidesymcheck> mean and sd:         0.4354787977        0.2468285921 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41595 E=    -120.866353763723     steps=   78 RMS= 0.73361E-02 Markov E=    -120.866673837865     t=     2526.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41596 E=    -119.614705560666     steps=   97 RMS= 0.66366E-02 Markov E=    -120.866353763723     t=     2526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41597 E=    -120.210336145560     steps=   81 RMS= 0.78478E-02 Markov E=    -120.866353763723     t=     2526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41598 E=    -120.116616637137     steps=   80 RMS= 0.79197E-02 Markov E=    -120.866353763723     t=     2526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41599 E=    -120.866333999699     steps=   57 RMS= 0.65987E-02 Markov E=    -120.866353763723     t=     2526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41600 E=    -120.770696522554     steps=   77 RMS= 0.67890E-02 Markov E=    -120.866333999699     t=     2526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41601 E=    -120.968775054325     steps=   74 RMS= 0.75847E-02 Markov E=    -120.866333999699     t=     2526.5
guidesymopt> initial guidesym value for identity orientation=    -20.27393235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79425786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24128445     iterations=    15 aa     0.542884       -0.724409        0.996674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69406900     iterations=    13 aa     -1.31535        -2.65272         1.62273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45487718     iterations=    15 aa      1.62029        -1.77583         1.53490    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56291609     iterations=    17 aa     -1.44219         1.25571         1.25086    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79135139     iterations=    22 aa     0.298730        0.825095        0.886833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69406900     iterations=    13 aa      1.15069        0.357793         1.79971    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69406900     iterations=    15 aa     -2.25190       -0.207650        0.909194    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79135139     iterations=    11 aa     0.913222       -0.823881        -2.71920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69406900     iterations=    18 aa    -0.724356        -1.21863        -2.47816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69406900     iterations=    21 aa     -2.12342        -1.31853         1.34149    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82726204     iterations=     9 aa     -1.11195       -0.294410        -1.04724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56291609     iterations=    16 aa     0.676284         1.62703       -0.546439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56291609     iterations=    10 aa     -1.97975       -0.741364E-01    -2.32192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41162001     iterations=     8 aa      1.04089       -0.248849       -0.123611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79135139     iterations=    12 aa    -0.300134        0.993795         2.06701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32456675     iterations=     8 aa      1.42055        0.533944       -0.162324E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58257833     iterations=     6 aa     0.305381E-01     2.58485        0.773670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79135139     iterations=     9 aa    -0.683031E-02    0.945826         1.54523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39089719     iterations=    10 aa      1.57440        0.673852       -0.564505E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38492026     iterations=     9 aa      1.24884        0.406229       -0.289008    
guidesymopt> BEST orientation guidesym value     -20.82726204     for aa     -1.111951411       -0.2944097724        -1.047235825     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9687751     RMS=    0.7584683203E-02
guidesymcheck> mean and sd:         0.5046296394        0.3789195600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4959729770        0.3529557624 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41602 E=    -120.115285664587     steps=  107 RMS= 0.67526E-02 Markov E=    -120.968775054325     t=     2526.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41603 E=    -121.086798946798     steps=   53 RMS= 0.73876E-02 Markov E=    -120.968775054325     t=     2526.6
guidesymopt> initial guidesym value for identity orientation=    -20.27351391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87300470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33548058     iterations=     5 aa     0.595459        -1.12556        0.497089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37697264     iterations=     9 aa      1.25691         1.21885        0.489926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39715878     iterations=    11 aa      1.81665         1.09323       -0.827354    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96891597     iterations=     7 aa     -1.02044        0.351381        0.639923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34802867     iterations=    12 aa     0.203445         2.51355         1.37767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38335014     iterations=     8 aa      1.01263        0.793921        0.273306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78222100     iterations=    10 aa    -0.393479        -2.34515        0.661000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22716255     iterations=     8 aa     -1.39001         1.10708       -0.852330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33748794     iterations=     7 aa     -1.56778         1.97526       -0.954894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46824267     iterations=    12 aa     -1.44264         1.25101         1.25808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62362400     iterations=    15 aa     -2.03623        -1.98525        -1.24487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46824267     iterations=     7 aa     0.545209         1.65864       -0.433889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78222100     iterations=    16 aa     0.895938        0.144459        -1.10637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31816734     iterations=     8 aa    -0.653011E-01   -0.474902        0.923169E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46824267     iterations=    10 aa     -1.59915         1.12766         1.38952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37697264     iterations=     9 aa    -0.572917        -1.42497         1.22522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73689779     iterations=    10 aa      1.40557         2.17909        -1.48440    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52907541     iterations=    12 aa     -1.14913         1.49916        0.691220E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22073687     iterations=     9 aa      1.89814        -2.03381        0.410377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78222100     iterations=    22 aa     0.370127        0.796742        0.720096    
guidesymopt> BEST orientation guidesym value     -20.96891597     for aa     -1.020438921        0.3513811307        0.6399229579     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0867989     RMS=    0.7387567607E-02
guidesymcheck> mean and sd:         0.4549921821        0.4074346573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.7712317990        2.7712317990       -3.6705067638
guidesymcheck> mean and sd:         0.4376841986        0.2920480104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41604 E=    -120.408241549083     steps=   73 RMS= 0.70926E-02 Markov E=    -121.086798946798     t=     2526.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41605 E=    -120.943344844738     steps=   69 RMS= 0.71371E-02 Markov E=    -121.086798946798     t=     2526.7
guidesymopt> initial guidesym value for identity orientation=    -20.29028414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68066062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68066062     iterations=    15 aa     0.989237         1.36498         2.85531    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86322561     iterations=     8 aa     -1.92011        -1.26146       -0.196443    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07760835     iterations=    16 aa     0.973803        -1.90602       -0.515048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30226435     iterations=    16 aa      1.35044       -0.354802       -0.485386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68066062     iterations=    26 aa     0.470462       -0.981139       -0.713673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24001216     iterations=    10 aa     0.533121         1.58009         1.31008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86322561     iterations=     5 aa     0.974915       -0.210529        -1.82958    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07760835     iterations=     7 aa    -0.521691        0.933659       -0.714279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87044422     iterations=    10 aa     0.520288        -1.20688         1.98537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78299461     iterations=     9 aa      2.08130         1.15038       -0.127489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50100906     iterations=     7 aa     -2.22292        0.264608        -1.35511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87044422     iterations=    10 aa      2.23396        0.238100E-01   -0.996070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87044422     iterations=    22 aa    -0.211365        -1.10343        0.947352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68066062     iterations=     7 aa    -0.504555E-01    -1.19965        -1.58156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46667596     iterations=     9 aa     0.845744        -1.30816        0.698051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46635542     iterations=    13 aa     0.978675        -3.12157        0.156369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21003602     iterations=    15 aa     0.102757         1.13741       -0.727757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60365743     iterations=     8 aa    -0.948574       -0.321600         2.29012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42660371     iterations=    10 aa     -1.02666         1.92800         1.00239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22451091     iterations=    10 aa     0.443442E-01    0.911908        0.277643    
guidesymopt> BEST orientation guidesym value     -21.07760835     for aa    -0.5216912421        0.9336589012       -0.7142794336     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9433448     RMS=    0.7137073188E-02
guidesymcheck> mean and sd:         0.4064596819        0.2729342989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.3115507871        1.3115507871       -2.9856616869
guidesymcheck> mean and sd:         0.4173180867        0.2854365467 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41606 E=    -120.948368560850     steps=   55 RMS= 0.66985E-02 Markov E=    -120.943344844738     t=     2526.8
guidesymopt> initial guidesym value for identity orientation=    -20.27505066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65509617    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14768248     iterations=    10 aa     -1.13704       -0.275836         1.64759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65139714     iterations=    15 aa     -1.89067        -2.06795        -1.14844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37935079     iterations=    15 aa      1.63667       -0.145948        0.227410    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14768248     iterations=     8 aa     0.843113        -2.00272       -0.581424    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14768248     iterations=     9 aa     -1.05816        0.160722        0.955055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37935079     iterations=    18 aa      1.29640         1.39993         1.55686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38151288     iterations=     9 aa      1.16441        0.626135       -0.516764E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49586474     iterations=    10 aa      1.39407       -0.728468E-01    -1.74672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64524524     iterations=     9 aa     0.681602       -0.754199        0.743130E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34141831     iterations=     9 aa    -0.649376       -0.951886         1.53596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37137943     iterations=    14 aa     0.778774       -0.269243       -0.804727    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14768248     iterations=    12 aa    -0.105379        -2.32307        -1.05628    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14768248     iterations=    12 aa    -0.677500        0.775962       -0.320863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88029412     iterations=    10 aa     0.646950        -2.46088        0.993491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65509617     iterations=    16 aa    -0.205465        -1.23170        -1.79015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56804993     iterations=     9 aa     -1.30509       -0.926857        -1.56338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25586813     iterations=    11 aa     0.273997        0.683945       -0.630142E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57367321     iterations=    10 aa    -0.477635         1.70080       -0.527248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50171382     iterations=     9 aa     0.629371         3.00075       -0.241676    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14768248     iterations=    16 aa      2.16694       -0.283537        0.639402    
guidesymopt> BEST orientation guidesym value     -21.14768248     for aa    -0.1053789103        -2.323072264        -1.056284451     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9483686     RMS=    0.6698458514E-02
guidesymcheck> mean and sd:         0.4039852565        0.2738366384 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3973266012        0.2582312270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41607 E=    -119.248944768683     steps=  105 RMS= 0.73496E-02 Markov E=    -120.948368560850     t=     2526.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41608 E=    -120.054120003239     steps=   53 RMS= 0.69392E-02 Markov E=    -120.948368560850     t=     2526.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41609 E=    -120.765164743596     steps=  111 RMS= 0.71785E-02 Markov E=    -120.948368560850     t=     2527.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41610 E=    -120.262826071042     steps=  121 RMS= 0.72359E-02 Markov E=    -120.948368560850     t=     2527.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41611 E=    -120.117529169052     steps=   65 RMS= 0.73444E-02 Markov E=    -120.948368560850     t=     2527.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41612 E=    -120.930151112937     steps=   64 RMS= 0.68624E-02 Markov E=    -120.948368560850     t=     2527.1
guidesymopt> initial guidesym value for identity orientation=    -20.29127954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67747766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33781027     iterations=    12 aa      1.85608         1.98362       -0.363864    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15635720     iterations=    14 aa      1.24637        -1.74340       -0.332418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31734968     iterations=    11 aa     0.181809         1.49311         1.48419    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37649200     iterations=     8 aa     -1.47821        -1.20235         1.06387    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45349574     iterations=    11 aa      2.44751         2.26168        0.950041E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47841058     iterations=     7 aa      2.50339       -0.512987        -1.61503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84153865     iterations=    17 aa     0.795055        -1.18676         2.29910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39925156     iterations=    17 aa    -0.296110        -2.25871         2.42111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54796660     iterations=     8 aa     -1.66882        -1.05969       -0.498164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45349574     iterations=    15 aa     0.185386        0.997968E-01    -1.07520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77531158     iterations=    12 aa      2.43036       -0.409902       -0.720582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37649200     iterations=    16 aa     0.840946        -1.30694        -1.52459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40647292     iterations=    20 aa      3.17312       -0.333819         1.49193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47841058     iterations=     9 aa      1.42722       -0.674530         2.46193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51158763     iterations=    12 aa     0.137413        0.157905         2.83960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51158763     iterations=    15 aa      1.47062        -2.91454        0.121340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55991160     iterations=    15 aa     -2.12591        0.483107         1.80726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51158763     iterations=     8 aa     -2.85732        -1.06362        0.177531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60894354     iterations=    17 aa    -0.288078        -1.53337        -1.29710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77531158     iterations=    14 aa     0.110110         2.52739        0.862755    
guidesymopt> BEST orientation guidesym value     -21.15635720     for aa      1.246365838        -1.743402902       -0.3324176057     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9301511     RMS=    0.6862440438E-02
guidesymcheck> mean and sd:         0.4110366725        0.2932869678 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3954060117        0.2670698850 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41613 E=    -119.908721161960     steps=  124 RMS= 0.57558E-02 Markov E=    -120.930151112937     t=     2527.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41614 E=    -120.930791653659     steps=   94 RMS= 0.74450E-02 Markov E=    -120.930151112937     t=     2527.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41615 E=    -120.383264869263     steps=  172 RMS= 0.59486E-02 Markov E=    -120.930791653659     t=     2527.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41616 E=    -120.929926161905     steps=   73 RMS= 0.62901E-02 Markov E=    -120.930791653659     t=     2527.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41617 E=    -121.202369638616     steps=  167 RMS= 0.72532E-02 Markov E=    -120.929926161905     t=     2527.5
guidesymopt> initial guidesym value for identity orientation=    -20.34167049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07898861    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96708336     iterations=    13 aa      2.26938       -0.828054E-01   -0.915336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52323834     iterations=     8 aa     -1.87352        -1.41250        0.268647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43109324     iterations=    11 aa     -2.05080        0.179680        0.107153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30222165     iterations=    11 aa    -0.362810         2.69357        0.553060E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62094973     iterations=    16 aa     -2.68974         1.61106       -0.492387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62094973     iterations=    11 aa      2.62915        -1.58663        0.482086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48708771     iterations=    13 aa     0.716469E-01    -1.21948        0.632392    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07898861     iterations=    20 aa    -0.162511         1.01975         1.64201    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40899587     iterations=    11 aa      2.17408       -0.238930        0.659192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36454058     iterations=    10 aa     -1.87461        -1.10576        0.591517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46771877     iterations=     8 aa      1.09420        -1.51499        -2.26165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98365063     iterations=     8 aa     -2.27770       -0.639534         1.13012    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54824502     iterations=     6 aa    -0.152851         1.35233       -0.422628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98365063     iterations=    12 aa     0.470107       -0.931690       -0.653504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77413684     iterations=    11 aa     0.676724E-01     1.73320       -0.474640E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07898861     iterations=    15 aa     0.985529        0.103075        -1.35891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98365063     iterations=     7 aa     0.777000       -0.665601        0.656449E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46771877     iterations=    10 aa      1.20811        -1.29781        -2.09338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96708336     iterations=    18 aa      2.12743        0.501838       -0.624071    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40899587     iterations=    16 aa     0.428399         1.23920        -2.18998    
guidesymopt> BEST orientation guidesym value     -21.40899587     for aa     0.4283989642         1.239195271        -2.189983305     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2023696     RMS=    0.7253185804E-02
guidesymcheck> mean and sd:         0.4259664776        0.3662729244 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4035527470        0.3024869959 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41618 E=    -121.115027169867     steps=  100 RMS= 0.63757E-02 Markov E=    -121.202369638616     t=     2527.6
guidesymopt> initial guidesym value for identity orientation=    -20.36239384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09326082    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64413979     iterations=     9 aa      1.27108        0.669193        -2.49752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33570817     iterations=    11 aa      2.18651       -0.294409       -0.323457    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09326082     iterations=    26 aa     -2.42999        0.272602       -0.964385    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14679426     iterations=    16 aa     0.469050        -1.18081         2.11039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81040502     iterations=     8 aa      1.94124        0.693683        -1.74724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49573247     iterations=    10 aa     -1.22862         2.69577       -0.165156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09326082     iterations=    18 aa     0.438268        0.798003        0.428417    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29619894     iterations=    10 aa     -1.12396       -0.419178         1.85848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37134502     iterations=     7 aa     -2.24283         1.17374       -0.117401E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35918716     iterations=     9 aa     -2.15777        -1.10672        0.679210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09326082     iterations=    19 aa    -0.504781         1.02130         2.18273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14679426     iterations=    11 aa    -0.298651         2.31106         1.04039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50775330     iterations=     8 aa     -1.75669       -0.116396         2.08507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09326082     iterations=    18 aa     -2.43472        0.605325        -1.07395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01672868     iterations=    16 aa      1.19482        0.310933         1.84629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14679426     iterations=    21 aa     0.296030        -1.17388         1.88538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34127173     iterations=     7 aa     0.325553         1.58179         2.64386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64313837     iterations=     9 aa      2.33085        -1.93141        0.457499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70108140     iterations=    10 aa      1.85143       -0.158997         1.91659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14679426     iterations=    13 aa     0.409356        -1.18013         2.03497    
guidesymopt> BEST orientation guidesym value     -21.29619894     for aa     -1.123957264       -0.4191782671         1.858476399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1150272     RMS=    0.6375740169E-02
guidesymcheck> mean and sd:         0.4449023931        0.3642425207 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7695080235        1.7695080235       -3.6427083764
guidesymcheck> mean and sd:         0.4359895991        0.3090214298 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41619 E=    -121.036769641460     steps=   76 RMS= 0.69649E-02 Markov E=    -121.115027169867     t=     2527.7
guidesymopt> initial guidesym value for identity orientation=    -20.24517131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89863958    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89863958     iterations=    12 aa     -1.59763        -2.30638         1.65694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63493309     iterations=    14 aa    -0.320898        0.546509       -0.591215    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04360311     iterations=     6 aa    -0.811886E-01     1.02188        -1.14451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48856219     iterations=    10 aa    -0.836985E-01   -0.784246        -1.25952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54586326     iterations=    12 aa      1.42462        0.182793        0.113954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68171340     iterations=    10 aa      2.45131         1.98133       -0.367804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63493309     iterations=    11 aa     0.308035        0.746072        -2.35637    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23607163     iterations=    10 aa      2.03568       -0.648166        0.404618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92097032     iterations=    12 aa     -1.75636         2.42948        -1.42063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89863958     iterations=    19 aa     -2.20409       -0.803515         1.22326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92097032     iterations=    12 aa    -0.229217         1.02132         1.77554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04360311     iterations=     6 aa     0.709932        -2.09235       -0.424554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21835516     iterations=    14 aa     -1.85136        -1.33578       -0.987432    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23607163     iterations=     8 aa      2.03117         1.47162         1.36100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68410205     iterations=    12 aa     -1.23445         2.88101        0.501117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59897945     iterations=    11 aa     0.138247        -1.71386       -0.347559    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43335280     iterations=     8 aa    -0.756764        0.446466         1.94467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20993417     iterations=     6 aa    -0.610639       -0.433686        -2.21096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92097032     iterations=    20 aa     -2.21988       -0.633149       -0.584824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48440965     iterations=    13 aa      1.44755       -0.973893       -0.512320    
guidesymopt> BEST orientation guidesym value     -21.23607163     for aa      2.031167179         1.471622637         1.361002782     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0367696     RMS=    0.6964887295E-02
guidesymcheck> mean and sd:         0.4413960288        0.3179117715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4135663630        1.4135663630       -3.5349389495
guidesymcheck> mean and sd:         0.4326464928        0.3097065973 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41620 E=    -119.875783889757     steps=  100 RMS= 0.59571E-02 Markov E=    -121.036769641460     t=     2527.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41621 E=    -121.053253221796     steps=   94 RMS= 0.69390E-02 Markov E=    -121.036769641460     t=     2527.8
guidesymopt> initial guidesym value for identity orientation=    -20.20710239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48430930    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22662876     iterations=     7 aa    -0.444782        0.929536       -0.823017    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61151042     iterations=    15 aa    -0.269743         1.36848       -0.272313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44273884     iterations=    12 aa     -2.82884        0.596868         1.79899    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55339822     iterations=    10 aa     0.905086         1.35883         1.41636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78304219     iterations=    16 aa      1.06658       -0.405988        -2.17296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93666013     iterations=     9 aa     0.505492        -1.18557         2.28056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65867124     iterations=     8 aa     0.124580       -0.495133         2.95957    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61151042     iterations=    10 aa      2.02009       -0.268426         1.49826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48677991     iterations=     6 aa     0.454825         1.36181         1.35080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81476696     iterations=    15 aa      1.76858         2.04890        -1.60948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93666013     iterations=    13 aa      1.25788         1.76220        0.289547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61229138     iterations=     7 aa     0.218059        0.814392E-01     2.12585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65232018     iterations=     7 aa    -0.954252E-01    0.644562        -1.19692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65867124     iterations=    11 aa    -0.267516        0.357994        -2.46093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70291908     iterations=    10 aa     -2.09420         2.29144         1.14369    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22662876     iterations=     8 aa      1.09199        -1.88054       -0.429592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80714520     iterations=    11 aa     -2.26792        0.234289        -1.17894    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61229138     iterations=     8 aa     0.996983         2.89210       -0.272667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46301391     iterations=    11 aa     -1.37119        0.150859        0.279149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80714520     iterations=     9 aa    -0.722400         1.19337         2.12977    
guidesymopt> BEST orientation guidesym value     -21.22662876     for aa    -0.4447815022        0.9295361808       -0.8230166750     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0532532     RMS=    0.6939048397E-02
guidesymcheck> mean and sd:         0.4396114357        0.2881299795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3409312407        1.3409312407       -3.3280031315
guidesymcheck> mean and sd:         0.4436928511        0.2762828066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41622 E=    -120.021712851764     steps=   93 RMS= 0.63228E-02 Markov E=    -121.053253221796     t=     2527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41623 E=    -121.056033257174     steps=   54 RMS= 0.66728E-02 Markov E=    -121.053253221796     t=     2527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41624 E=    -121.053535545295     steps=   91 RMS= 0.60286E-02 Markov E=    -121.056033257174     t=     2528.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41625 E=    -121.097883201800     steps=   77 RMS= 0.50604E-02 Markov E=    -121.053535545295     t=     2528.0
guidesymopt> initial guidesym value for identity orientation=    -20.21085235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90586146    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09712918     iterations=    13 aa      1.93566       -0.991108        0.253161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96676030     iterations=     8 aa    -0.448143        -2.24796        0.593302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90586146     iterations=     8 aa     -1.75284        -1.10198       -0.387203    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09712918     iterations=    11 aa      1.73353        -1.29570        0.597883E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71285595     iterations=     7 aa    -0.239028         1.43314        -1.18801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58968156     iterations=    12 aa     -1.47081        0.535254E-01    0.293354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96676030     iterations=    13 aa     0.202519        0.938906        0.992206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96676030     iterations=    17 aa     0.777054        -2.36256         1.07555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58968156     iterations=    12 aa     -1.47599       -0.215560E-01    0.376112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90586146     iterations=    11 aa     0.243965         1.10648        0.859987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08901431     iterations=    18 aa      2.36440        0.494104         1.08297    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09712918     iterations=    12 aa    -0.798953        0.565576        0.142974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71999718     iterations=    13 aa     0.589665        -1.22212        -1.03485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51983312     iterations=    25 aa     0.490322        0.931804        -1.30778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08901431     iterations=    11 aa    -0.651534        -2.33277        -1.09461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96676030     iterations=    10 aa    -0.773741         1.00985         2.53806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36765055     iterations=    17 aa     -1.71508        0.585839        0.695129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71999718     iterations=    14 aa     0.170412        -1.45686        -1.58353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67521169     iterations=     6 aa      1.10541        -2.00222         2.07983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36765055     iterations=     9 aa     -1.94669       -0.929616         1.69755    
guidesymopt> BEST orientation guidesym value     -21.09712918     for aa      1.733531896        -1.295695999        0.5978834230E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0978832     RMS=    0.5060381371E-02
guidesymcheck> mean and sd:         0.4555342836        0.3095110443 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4840895132        0.3800427466 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7652770079        2.7227868133       -3.7891008267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41626 E=    -121.053838108081     steps=   64 RMS= 0.66799E-02 Markov E=    -121.097883201800     t=     2528.1
guidesymopt> initial guidesym value for identity orientation=    -20.21417455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97569625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54596310     iterations=    15 aa      1.51770        -1.49900        -1.74256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55047157     iterations=     9 aa      1.72289         1.76439        -1.37688    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05826943     iterations=     8 aa    -0.836265        0.983911         2.63852    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17416432     iterations=    16 aa    -0.176272        -1.03458         1.00539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40705150     iterations=    12 aa     0.725647        0.606346         1.74720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47016794     iterations=    16 aa     -1.68109       -0.842128        0.810775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67642518     iterations=     9 aa    -0.417942       -0.372797        0.155909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46239427     iterations=    13 aa     -1.42886       -0.716187        0.644231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05826943     iterations=    18 aa      1.00107        0.237012E-01    -1.46904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67642518     iterations=     7 aa      2.03370        -2.15566       -0.846371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95083384     iterations=    14 aa      1.19792        0.507601         1.94883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97569625     iterations=    11 aa      2.75697        -1.08379         1.72632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68421872     iterations=    15 aa      1.30720        0.687051       -0.741739E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67405733     iterations=     8 aa      3.23218        0.492967       -0.267505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95083384     iterations=    11 aa     -1.48521         1.43996       -0.853233E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67567506     iterations=    10 aa    -0.429174        -2.15026       -0.480048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95083384     iterations=     9 aa    -0.463345         2.11775       -0.786044    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17416432     iterations=    13 aa      1.55255         1.47669       -0.105697    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40705150     iterations=     9 aa     0.138775        -1.03267        -2.23318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07666515     iterations=    16 aa     -1.03115        0.145554         1.29288    
guidesymopt> BEST orientation guidesym value     -21.17416432     for aa    -0.1762720633        -1.034579555         1.005388057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0538381     RMS=    0.6679931200E-02
guidesymcheck> mean and sd:         0.4714302136        0.3512067389 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4517582848        0.3327070069 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41627 E=    -119.804044462325     steps=  103 RMS= 0.60168E-02 Markov E=    -121.053838108081     t=     2528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41628 E=    -120.342943158561     steps=   68 RMS= 0.73683E-02 Markov E=    -121.053838108081     t=     2528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41629 E=    -121.057415458895     steps=   91 RMS= 0.77881E-02 Markov E=    -121.053838108081     t=     2528.3
guidesymopt> initial guidesym value for identity orientation=    -20.30777637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18688914    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21190937     iterations=    14 aa      2.29194       -0.741259        -1.09671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.18688914     iterations=     7 aa     -2.25446       -0.330264        0.976216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18938688     iterations=    15 aa     0.929600E-01     2.24257        0.788266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02505652     iterations=    17 aa     -1.69949        -1.46583       -0.131266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.18688914     iterations=     9 aa     -1.97530        0.799429        0.384477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60064214     iterations=    23 aa    -0.442163        -2.44027        -2.22122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01594748     iterations=    10 aa     -1.18815         1.06379         2.64445    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02505652     iterations=     8 aa     0.640631        0.633473       -0.991576E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21024541     iterations=    22 aa     -1.78987        -2.14041        -1.50191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92301798     iterations=    13 aa     0.653909E-01     1.69440       -0.203387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40499909     iterations=    13 aa     0.431960        0.474216         1.19802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64667221     iterations=     9 aa     -1.62706       -0.436118        0.512383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41941459     iterations=    10 aa     -1.14184        -1.80122         1.12519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92301798     iterations=    14 aa      1.16253         1.41900        -1.14715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60064214     iterations=     9 aa     0.506266        -2.02413        -1.81158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21190937     iterations=    21 aa     -1.04465       -0.652666E-01    -1.18505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02505652     iterations=    19 aa     -1.48467        -1.67877        0.148084E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21024541     iterations=     9 aa      2.18499         1.15682         1.21780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02505652     iterations=     9 aa    -0.153927        -2.33768        0.705046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92301798     iterations=    11 aa    -0.741383         1.55071        0.520380    
guidesymopt> BEST orientation guidesym value     -21.21190937     for aa     -1.044646963       -0.6526664024E-01    -1.185046779     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0574155     RMS=    0.7788142662E-02
guidesymcheck> mean and sd:         0.4090778813        0.2831146219 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4446296907        0.3406228837 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6202737357        2.6012279660       -3.3487240427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41630 E=    -119.823487526518     steps=   68 RMS= 0.65535E-02 Markov E=    -121.057415458895     t=     2528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41631 E=    -120.626521730323     steps=   95 RMS= 0.72645E-02 Markov E=    -121.057415458895     t=     2528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41632 E=    -120.261133671495     steps=   97 RMS= 0.61808E-02 Markov E=    -121.057415458895     t=     2528.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41633 E=    -121.041123051107     steps=   61 RMS= 0.58830E-02 Markov E=    -121.057415458895     t=     2528.5
guidesymopt> initial guidesym value for identity orientation=    -20.42489913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19294028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61764222     iterations=    12 aa      1.25391        0.819341        0.187957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13744811     iterations=     8 aa     0.500377         1.09975        -2.08760    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19294028     iterations=    15 aa      1.12189        0.222409         1.60757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10547244     iterations=    11 aa      1.00929        0.501924       -0.676533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16845289     iterations=    24 aa      1.22507        -1.79411       -0.351545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75771443     iterations=    17 aa      1.07836        -1.90724         1.11773    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42049433     iterations=    11 aa    -0.363299       -0.942892        0.819953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51890107     iterations=     8 aa    -0.874028        -2.02267         1.24811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53772894     iterations=    13 aa     0.325655        0.755379        -2.32174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16845289     iterations=     9 aa     -2.52838        -1.70883        -1.56963    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42049433     iterations=     9 aa     -1.11297        0.252654        -1.77726    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42049433     iterations=    15 aa     0.761949        -1.12439         2.51586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16845289     iterations=    30 aa     -1.06530       -0.160750E-01     1.24443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90242462     iterations=     7 aa     -1.01896        -1.22200        -1.30083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13744811     iterations=     8 aa    -0.496937        0.844468       -0.361060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90242462     iterations=     9 aa     -2.33837       -0.271041         2.08337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43317837     iterations=     9 aa    -0.142330E-01    0.751261       -0.156243E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61166077     iterations=     9 aa     0.936015E-01     1.00131       -0.599618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51578955     iterations=     8 aa      2.66667         1.35973       -0.569159    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07651621     iterations=    12 aa     0.946556        0.799677E-01    -1.37586    
guidesymopt> BEST orientation guidesym value     -21.42049433     for aa     0.7619486704        -1.124390684         2.515859403     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0411231     RMS=    0.5883035116E-02
guidesymcheck> mean and sd:         0.4014521565        0.2726976134 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4014128618        0.2753763432 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41634 E=    -121.040027602409     steps=   77 RMS= 0.78675E-02 Markov E=    -121.041123051107     t=     2528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41635 E=    -121.040456832859     steps=   80 RMS= 0.50950E-02 Markov E=    -121.040027602409     t=     2528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41636 E=    -121.041039275155     steps=   71 RMS= 0.70144E-02 Markov E=    -121.040456832859     t=     2528.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41637 E=    -120.747759531375     steps=   92 RMS= 0.77595E-02 Markov E=    -121.041039275155     t=     2528.7
guidesymopt> initial guidesym value for identity orientation=    -20.12903928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47080770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97963855     iterations=    10 aa     0.573509        0.191463         2.93308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12051156     iterations=    10 aa     -1.31188        -2.34346        0.753375    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72810282     iterations=     7 aa     -2.17484        0.223797        0.654381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68736320     iterations=     8 aa     -2.30694       -0.568629       -0.538271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42913254     iterations=     9 aa     -2.54561        -1.36205       -0.179565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47080770     iterations=    18 aa     0.857237        0.706787       -0.314485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44877996     iterations=     9 aa      1.06647         1.49084        -1.11380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13430527     iterations=     8 aa     -1.26152       -0.823933        0.713462    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21421206     iterations=    21 aa      1.95951        -1.61341        0.594351E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72810282     iterations=    14 aa    -0.251169         2.24944       -0.914406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31102292     iterations=    10 aa      1.17429        -1.33297        0.243890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25579216     iterations=    12 aa     0.781980         1.05759        0.547535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42913254     iterations=    10 aa      2.06884        -2.24895        0.418365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44877996     iterations=    11 aa      2.01939        0.185231         2.30116    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86021791     iterations=    13 aa     -1.61351         2.14603         1.42477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68736320     iterations=    12 aa     0.957175       -0.527183        -2.38225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67488016     iterations=    11 aa      2.20290       -0.404471        0.709047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18962830     iterations=     7 aa    -0.268853       -0.162536        0.821665    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86021791     iterations=     9 aa      1.61297         1.43829       -0.288390E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61221296     iterations=    11 aa      1.93888       -0.414003E-01    0.914371    
guidesymopt> BEST orientation guidesym value     -20.86021791     for aa      1.612972597         1.438289560       -0.2883900116E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7477595     RMS=    0.7759454774E-02
guidesymcheck> mean and sd:         0.4167317976        0.2639974505 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4153604065        0.2662397053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.2846856576        1.5350983854       -3.0589331575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41638 E=    -119.744195642013     steps=  140 RMS= 0.73142E-02 Markov E=    -120.747759531375     t=     2528.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41639 E=    -120.753561192117     steps=   80 RMS= 0.69422E-02 Markov E=    -120.747759531375     t=     2528.9
guidesymopt> initial guidesym value for identity orientation=    -20.14934789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47342746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21700803     iterations=    10 aa    -0.605637        -3.13920       -0.473070    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84370301     iterations=     9 aa    -0.936467E-01     2.33388        0.941969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82078996     iterations=    14 aa    -0.353979E-01     1.16111        -1.59266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43896200     iterations=    12 aa     -1.43286       -0.990873        -1.76598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67285349     iterations=    18 aa    -0.884349        0.460760       -0.416953E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12817628     iterations=    13 aa     -1.44865        -2.56602        0.573136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82078996     iterations=     9 aa      1.87615       -0.989773        0.203497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43896200     iterations=    11 aa     0.128829        -1.44826       -0.109948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22760941     iterations=    13 aa     -1.00851        -1.00952       -0.829472E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84370301     iterations=    10 aa    -0.510621       -0.848074        0.510363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18501364     iterations=    16 aa     0.128783         2.98344       -0.308432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12991020     iterations=     7 aa     0.579651        -1.56767        -1.00738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36208212     iterations=     9 aa    -0.378450         1.76625        -1.83202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14883376     iterations=     8 aa     0.542244        0.424827         1.11186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67285349     iterations=     7 aa     -1.04553       -0.254768         1.26819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72148210     iterations=    10 aa     -1.44700         1.59393       -0.209804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71318184     iterations=    11 aa     0.171854        0.860964         1.10919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24121543     iterations=    21 aa     -1.44312       -0.981972        0.456463    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84370301     iterations=     8 aa     -1.10351        0.190695        -1.67686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24121543     iterations=     9 aa     0.278584        -2.21946         1.89285    
guidesymopt> BEST orientation guidesym value     -20.84370301     for aa    -0.9364665007E-01     2.333884015        0.9419693358     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7535612     RMS=    0.6942194076E-02
guidesymcheck> mean and sd:         0.4194424141        0.2644746987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4181765696        0.2654996540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.2503730337        1.4726301064       -3.0577723253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41640 E=    -120.198688641131     steps=   79 RMS= 0.64890E-02 Markov E=    -120.753561192117     t=     2529.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41641 E=    -119.976874674958     steps=   73 RMS= 0.70844E-02 Markov E=    -120.753561192117     t=     2529.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41642 E=    -120.743206924453     steps=   62 RMS= 0.79712E-02 Markov E=    -120.753561192117     t=     2529.1
guidesymopt> initial guidesym value for identity orientation=    -20.13585839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67643807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13995830     iterations=    13 aa      1.44175        0.922052        0.653807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42066482     iterations=     8 aa     -1.43497        -1.92138         1.76315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53261387     iterations=     9 aa     0.800025       -0.250972        0.947222    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17085910     iterations=    16 aa      1.37804       -0.173796        -1.26153    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87471542     iterations=    13 aa     -1.35638         2.23189         1.36457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16824260     iterations=     9 aa      2.85329         1.39488       -0.543539E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87471542     iterations=     9 aa    -0.280539         2.34907         1.01686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60932605     iterations=    16 aa     -2.00689        -1.76803        -2.00960    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87471542     iterations=    10 aa    -0.178458         2.34008        0.976041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82481902     iterations=    21 aa     0.429652        -2.19103       -0.831133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17237031     iterations=     8 aa     0.848347         1.09139         1.70943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82481902     iterations=    26 aa    -0.958806        -2.33871        -1.37769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82481902     iterations=    15 aa    -0.203625        -2.34131        -1.11750    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87471542     iterations=    10 aa    -0.711892       -0.674873        0.846398E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17237031     iterations=    11 aa      1.15004        0.413070        0.745288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71909348     iterations=    13 aa     0.156000        -1.06659        -1.40284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19793612     iterations=    12 aa     0.283565         1.85970        -1.35296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09538708     iterations=     8 aa     0.304178        0.395944         2.17905    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87471542     iterations=    11 aa      1.27636         1.75321        0.215762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38624894     iterations=    12 aa     -1.15965        -1.19743        -1.50466    
guidesymopt> BEST orientation guidesym value     -20.87471542     for aa    -0.7118917983       -0.6748726911        0.8463981347E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7432069     RMS=    0.7971182801E-02
guidesymcheck> mean and sd:         0.4123733303        0.2667583208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.2754510000        1.2754510000       -3.0504552082
guidesymcheck> mean and sd:         0.4128672584        0.2641389989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41643 E=    -120.825140183151     steps=  102 RMS= 0.61397E-02 Markov E=    -120.743206924453     t=     2529.2
guidesymopt> initial guidesym value for identity orientation=    -20.01200526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66299585    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74356011     iterations=    12 aa     0.432250       -0.903925       -0.764403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11483330     iterations=     9 aa     0.793444        -1.72428        -1.36437    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97654410     iterations=     9 aa     -1.79682       -0.400285        -1.52198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21095485     iterations=     9 aa     0.504131        -3.04093       -0.412284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97057152     iterations=     8 aa     0.601877        -1.35365       -0.517662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26136154     iterations=     8 aa     -1.77992       -0.810745         2.36286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26136154     iterations=     8 aa      2.16571        0.829811         1.90602    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87967316     iterations=    14 aa     -1.11301        0.110995        -1.55559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74356011     iterations=    13 aa     -1.96857        0.941261        0.299976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78825088     iterations=    19 aa     -1.11439       -0.130015         1.43559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08968796     iterations=    14 aa     0.905679        -1.58459        -2.12058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11843947     iterations=    13 aa     0.374192        -2.56234       -0.458091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85924197     iterations=     7 aa     0.620551       -0.921494         1.23424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07302013     iterations=    12 aa    -0.895677        -1.42430         1.42381    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87967316     iterations=    22 aa      2.31147       -0.314032       -0.987459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10067887     iterations=     8 aa     0.735147        -1.07834        -1.42519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26136154     iterations=     9 aa     0.969716        -1.47168        0.155653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08968796     iterations=    13 aa     0.913023        -2.31674         2.08227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01974355     iterations=    11 aa     -2.18738        -2.25138        0.532696E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33698601     iterations=    11 aa     0.687631        -1.79875       -0.708812    
guidesymopt> BEST orientation guidesym value     -20.87967316     for aa     -1.113014371        0.1109949062        -1.555586863     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8251402     RMS=    0.6139710120E-02
guidesymcheck> mean and sd:         0.3638507060        0.2316785352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.1218263065        1.1218263065       -3.5949946873
guidesymcheck> mean and sd:         0.3827680623        0.2600062019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.1760937115        1.7789254185       -3.2937375139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41644 E=    -120.149363420265     steps=  104 RMS= 0.57006E-02 Markov E=    -120.825140183151     t=     2529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41645 E=    -120.282282642970     steps=   92 RMS= 0.39544E-02 Markov E=    -120.825140183151     t=     2529.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41646 E=    -120.291586197987     steps=  135 RMS= 0.73888E-02 Markov E=    -120.825140183151     t=     2529.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41647 E=    -120.817640042106     steps=   64 RMS= 0.76740E-02 Markov E=    -120.825140183151     t=     2529.4
guidesymopt> initial guidesym value for identity orientation=    -20.02195577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70561370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12483043     iterations=    10 aa     -1.42773       -0.511891        0.883907    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89618467     iterations=    16 aa      1.78866         1.18870       -0.201363    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24373261     iterations=    14 aa     0.265425        -1.59244        0.120642    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89618467     iterations=    11 aa     0.352465         2.21179        0.744870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92841940     iterations=    10 aa     0.763632E-01     2.82815       -0.665036    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89618467     iterations=     8 aa     0.398830        -1.16722         2.05095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01562916     iterations=    10 aa     0.442610E-01     1.05714       -0.730117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92841940     iterations=    11 aa     -1.93194         1.79126       -0.168292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07322770     iterations=     9 aa     -1.49982        0.686900E-02   -0.165706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70561370     iterations=    21 aa     0.986788       -0.123123        -1.84976    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89618467     iterations=    14 aa     0.701152         2.08021        0.561481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70561370     iterations=    25 aa     -1.38094        -1.83394        0.577965E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24373261     iterations=     8 aa      1.85441       -0.594906         1.72125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07322770     iterations=     8 aa      1.59952        0.399665        0.223781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14939484     iterations=    11 aa     -1.15506        -1.03604        -1.31250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72191985     iterations=     9 aa     -2.13798        0.598796        0.501914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72191985     iterations=    11 aa     0.764265       -0.592343        0.108975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01084034     iterations=    11 aa     0.637851E-02    -2.87236        0.978895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81077170     iterations=    10 aa    -0.684616        -2.36214        -1.25550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38452697     iterations=     7 aa     -1.38238         1.04493        0.945554    
guidesymopt> BEST orientation guidesym value     -20.89618467     for aa     0.3524650507         2.211786121        0.7448704611     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8176400     RMS=    0.7674049185E-02
guidesymcheck> mean and sd:         0.3794355808        0.2594080055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.1913014316        1.1913014316       -3.2831734068
guidesymcheck> mean and sd:         0.3665716598        0.2368658848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.1094005051        1.3654082658       -3.5841179791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41648 E=    -120.806620609212     steps=   99 RMS= 0.76617E-02 Markov E=    -120.817640042106     t=     2529.5
guidesymopt> initial guidesym value for identity orientation=    -20.12713074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70035006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55133538     iterations=    18 aa     -1.06801         1.26049        0.618205    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28724302     iterations=     9 aa    -0.714983       -0.666763       -0.137859E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55133538     iterations=    19 aa    -0.697289         1.46329        0.222539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15020966     iterations=     6 aa     0.385845        0.862551E-01     1.63287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81104677     iterations=     7 aa     -1.01031        -2.09649        0.289494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70035006     iterations=     7 aa    -0.373956E-01    -1.21984        -1.56274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25031747     iterations=     8 aa    -0.411691         2.74917        0.331266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48556546     iterations=     8 aa     0.118110        0.316718        0.446742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29902893     iterations=    14 aa     -1.30399         1.32696       -0.725884    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81104677     iterations=    10 aa    -0.171423        -2.39985        0.654389    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28724302     iterations=    14 aa    -0.895132       -0.428774       -0.571590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81104677     iterations=     9 aa     0.230444        0.829689        0.871493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48556546     iterations=     7 aa     0.646879        -2.81574        0.353430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94568839     iterations=    13 aa     -1.18395       -0.410907         1.66798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48556546     iterations=    10 aa     -2.91582        0.638124       -0.471350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81104677     iterations=     7 aa     0.949362        -2.40481         1.02336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25031747     iterations=     6 aa     -1.36320         2.51303        0.490010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87840473     iterations=    21 aa      2.07220       -0.625824        0.483513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64924832     iterations=    15 aa     -2.27827        -1.67936         1.18808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17550897     iterations=    11 aa    -0.573261         2.82539        0.725965    
guidesymopt> BEST orientation guidesym value     -21.28724302     for aa    -0.7149831974       -0.6667625408       -0.1378593485E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8066206     RMS=    0.7661710612E-02
guidesymcheck> mean and sd:         0.3371984642        0.2422500150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.2591199501        1.2591199501       -3.5882660703
guidesymcheck> mean and sd:         0.3315254237        0.2255826551 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41649 E=    -120.031570148051     steps=   68 RMS= 0.76657E-02 Markov E=    -120.806620609212     t=     2529.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41650 E=    -121.021542257533     steps=   90 RMS= 0.75538E-02 Markov E=    -120.806620609212     t=     2529.6
guidesymopt> initial guidesym value for identity orientation=    -19.90672953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08040788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31966676     iterations=    13 aa    -0.155131        0.392848         1.76747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91424362     iterations=     7 aa     -2.50495        -1.55219        0.578917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08040788     iterations=    18 aa     0.514637        -1.09793         2.15393    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08040788     iterations=     9 aa      2.37098       -0.601997        -1.11995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35343692     iterations=    11 aa      2.43823         1.73554        -1.21776    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73555632     iterations=     8 aa     -2.47935        0.688342        -1.06903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29538808     iterations=    13 aa     0.629565         1.60201        -1.11867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36370016     iterations=    14 aa     -1.90313        -2.28646        -1.44317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29538808     iterations=     7 aa      2.05518        0.863909         2.29315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42052440     iterations=    17 aa      1.70450        0.719312        -2.04359    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08040788     iterations=    16 aa      2.28557        -1.21449        -1.30621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28721366     iterations=    13 aa    -0.250781         2.24909       -0.788126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95050951     iterations=    15 aa     -3.22999        0.786953       -0.117214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16388031     iterations=    13 aa    -0.575858         2.19925        -1.72991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73555632     iterations=    12 aa    -0.501805        0.962888         2.19663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36370016     iterations=    10 aa     0.733361         2.95520         1.45131    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08040788     iterations=    11 aa     -1.00058       -0.208774        -1.12415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23827684     iterations=     6 aa     -1.49847        0.420393         1.45080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19492701     iterations=    11 aa     0.656516        -1.73475        -1.83325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16388031     iterations=    12 aa     0.622447         1.49474         1.89218    
guidesymopt> BEST orientation guidesym value     -21.08040788     for aa     -1.000582287       -0.2087735711        -1.124152811     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0215423     RMS=    0.7553788121E-02
guidesymcheck> mean and sd:         0.3633916345        0.2907821511 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3954683826        0.3552531571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5390353242        2.2244560746       -3.7638578867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41651 E=    -121.039660981702     steps=   98 RMS= 0.62368E-02 Markov E=    -121.021542257533     t=     2529.7
guidesymopt> initial guidesym value for identity orientation=    -19.81208248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22764366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13440372     iterations=    14 aa      1.14885        0.190934        0.555734    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34689782     iterations=    12 aa     0.339793         2.54378       -0.711488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26252168     iterations=    11 aa     -1.98508       -0.644985       -0.782624    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66724615     iterations=    10 aa     -2.49291        0.194335       -0.939833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23983556     iterations=    16 aa     -2.21557        -1.11756         1.31389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98162384     iterations=    10 aa     -1.72649        0.393884        0.709614E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23983556     iterations=    22 aa      1.00312         1.27912         2.87614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43454702     iterations=    19 aa    -0.898224        -2.33521        -1.45236    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66724615     iterations=    13 aa      2.54337        -1.52605         1.33648    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98132399     iterations=    17 aa      2.36581       -0.470754        -1.05708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91147002     iterations=     8 aa     -1.13199         2.61489        0.435618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11911543     iterations=    12 aa     -1.48168        -1.18813        0.935430    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98132399     iterations=    17 aa    -0.877917         1.47281        -3.17265    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98132399     iterations=    10 aa    -0.975782       -0.253574        -1.00325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66724615     iterations=    14 aa    -0.283617        0.951893         1.79581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66724615     iterations=     7 aa      1.01075       -0.838779        -2.88793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22764366     iterations=    13 aa    -0.131431        0.380992         1.45912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23983556     iterations=    15 aa     0.839151       -0.594392        0.258267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11911543     iterations=    11 aa     -1.77063       -0.339447        0.256626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13440372     iterations=    16 aa     0.983982        0.818303         1.47808    
guidesymopt> BEST orientation guidesym value     -20.98132399     for aa    -0.9757820603       -0.2535741006        -1.003251398     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0396610     RMS=    0.6236821927E-02
guidesymcheck> mean and sd:         0.3625372218        0.2866112994 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3914159150        0.3386176027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4139094135        1.7222194514       -3.3277167615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41652 E=    -119.551258809694     steps=   91 RMS= 0.64375E-02 Markov E=    -121.039660981702     t=     2529.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41653 E=    -119.670051789157     steps=   70 RMS= 0.59502E-02 Markov E=    -121.039660981702     t=     2529.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41654 E=    -120.875727497262     steps=   76 RMS= 0.69486E-02 Markov E=    -121.039660981702     t=     2529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41655 E=    -120.125606329348     steps=   69 RMS= 0.59916E-02 Markov E=    -121.039660981702     t=     2529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41656 E=    -119.962911313383     steps=   78 RMS= 0.67518E-02 Markov E=    -121.039660981702     t=     2530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41657 E=    -120.208734224373     steps=   88 RMS= 0.63361E-02 Markov E=    -121.039660981702     t=     2530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41658 E=    -121.023427137422     steps=   78 RMS= 0.64249E-02 Markov E=    -121.039660981702     t=     2530.1
guidesymopt> initial guidesym value for identity orientation=    -19.88799481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30733351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24271337     iterations=     9 aa      1.30470       -0.352893       -0.467286    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46021371     iterations=    18 aa     0.714067        -2.23674       -0.793806    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10329013     iterations=     9 aa     -1.10308        0.820886        -2.59518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46021371     iterations=    12 aa     0.694277         1.21735        -2.82345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42815297     iterations=    16 aa     -1.08431        0.188154        0.780680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94763416     iterations=    11 aa    -0.909528        -2.46865        0.879310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24271337     iterations=    35 aa      1.28562        0.429569        0.524012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24271337     iterations=    14 aa     -1.42146        -1.30670         1.01775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35431789     iterations=    12 aa     -1.51769        0.924144         2.76567    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10329013     iterations=    19 aa     -2.07182         1.87758         1.47124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30733351     iterations=    10 aa      1.91026        -2.25263        0.495387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98867628     iterations=    13 aa      1.09412       -0.122997         1.74926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90491255     iterations=     6 aa     0.771971        0.998441        -1.98545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39192577     iterations=    12 aa     0.373965         2.52817       -0.767956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46021371     iterations=    13 aa      1.77264        -1.34359       -0.149830    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10329013     iterations=    12 aa      2.27069        0.261214       -0.775687    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10329013     iterations=    29 aa    -0.890830       -0.430386       -0.671515    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10329013     iterations=     9 aa     0.685831        -1.08891         2.36720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10329013     iterations=    16 aa     0.528876         2.16994        0.580362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46021371     iterations=    21 aa    -0.235863         1.00045        -1.52375    
guidesymopt> BEST orientation guidesym value     -21.10329013     for aa     -2.071818650         1.877575067         1.471240236     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0234271     RMS=    0.6424921538E-02
guidesymcheck> mean and sd:         0.3809552096        0.3321542672 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3600874263        0.2918487629 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41659 E=    -120.377525835769     steps=   83 RMS= 0.67055E-02 Markov E=    -121.023427137422     t=     2530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41660 E=    -120.770230573863     steps=   73 RMS= 0.60031E-02 Markov E=    -121.023427137422     t=     2530.2
guidesymopt> initial guidesym value for identity orientation=    -19.90274908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26205532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50351752     iterations=    15 aa     -1.06943        0.407418        0.504437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30997057     iterations=     8 aa      1.31939        -1.25859         1.01500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79109859     iterations=    11 aa     -2.60020        0.340346        0.182445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60889884     iterations=     9 aa     -1.69994        -1.39806       -0.309983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20360372     iterations=    11 aa     0.264335         1.71520         2.59989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41090134     iterations=    22 aa     0.240508       -0.819561        -1.04156    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26205532     iterations=    13 aa     -1.11222        0.212174        -1.80514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91590213     iterations=     7 aa     0.823637         1.29754         1.14482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91590213     iterations=    12 aa      1.05665         1.03326        0.775108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02991133     iterations=    10 aa      1.37151        -1.63678        0.313149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60889884     iterations=    10 aa     -2.38828         1.22525        -1.38094    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26205532     iterations=    13 aa    -0.643442       -0.722374        0.725550E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60889884     iterations=     9 aa     0.802970        0.556455       -0.657698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16261813     iterations=     9 aa     -2.85597        0.922810       -0.529574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14521929     iterations=    19 aa     0.165708         1.89593         2.34225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95586748     iterations=    10 aa      2.24602         1.64342       -0.260588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31035518     iterations=     9 aa    -0.339586         1.37271       -0.294672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42299120     iterations=     9 aa     0.475367         1.19755        -2.56611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60889884     iterations=    14 aa     -2.43865        0.902228        -1.30665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30997057     iterations=     9 aa      1.77270       -0.837044         1.44748    
guidesymopt> BEST orientation guidesym value     -21.26205532     for aa    -0.6434419053       -0.7223735105        0.7255499893E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7702306     RMS=    0.6003137156E-02
guidesymcheck> mean and sd:         0.3437749633        0.2718880658 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3627054616        0.3086954218 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41661 E=    -120.207380409699     steps=   69 RMS= 0.78810E-02 Markov E=    -120.770230573863     t=     2530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41662 E=    -120.770762423817     steps=   94 RMS= 0.61547E-02 Markov E=    -120.770230573863     t=     2530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41663 E=    -120.155004464888     steps=   92 RMS= 0.76047E-02 Markov E=    -120.770762423817     t=     2530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41664 E=    -120.004092715168     steps=   66 RMS= 0.58776E-02 Markov E=    -120.770762423817     t=     2530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41665 E=    -119.209903551129     steps=  129 RMS= 0.58775E-02 Markov E=    -120.770762423817     t=     2530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41666 E=    -120.729786189656     steps=  129 RMS= 0.73452E-02 Markov E=    -120.770762423817     t=     2530.6
guidesymopt> initial guidesym value for identity orientation=    -19.87185793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35881805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39073246     iterations=    12 aa      1.65848        -1.98640         1.30609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36421804     iterations=    10 aa     0.294350         1.42913        -1.07669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95708481     iterations=    13 aa    -0.221464         2.49847         1.59718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26207820     iterations=    10 aa    -0.964165       -0.573286E-02     1.07330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30951972     iterations=    12 aa      1.29538        0.520827         1.59371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30951972     iterations=     8 aa      1.30518        0.372919         1.42112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39073246     iterations=     9 aa      2.46768        -1.43539         1.48759    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35881805     iterations=     8 aa    -0.940620E-01     2.33727        0.846316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07791888     iterations=    10 aa    -0.191788        0.716042         2.00622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39073246     iterations=    14 aa    -0.474974         1.04261         1.88733    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35881805     iterations=    10 aa    -0.923043       -0.328733       -0.888996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07791888     iterations=     7 aa     -2.57907       -0.364808       -0.502896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26207820     iterations=    13 aa    -0.987140       -0.240165         1.49903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99166110     iterations=    11 aa     0.557283E-01    0.578646        -1.11565    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.35881805     iterations=    15 aa     -1.00487       -0.148706        -1.24588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98881739     iterations=     8 aa     0.140500        -1.03044       -0.658623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96180059     iterations=     7 aa     -1.33726        0.553837       -0.194918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08505266     iterations=     9 aa     0.730636         1.46760         2.24573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30840018     iterations=    10 aa      2.09239       -0.111909         1.12846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08505266     iterations=    11 aa     -1.77780        0.692902       -0.178830    
guidesymopt> BEST orientation guidesym value     -21.35881805     for aa      2.036578836        0.9164313861       -0.4456499964     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7297862     RMS=    0.7345152206E-02
guidesymcheck> mean and sd:         0.3776476839        0.3552395725 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3523050393        0.3181513434 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41667 E=    -119.571500877044     steps=  108 RMS= 0.77976E-02 Markov E=    -120.729786189656     t=     2530.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41668 E=    -120.935642720507     steps=  104 RMS= 0.73096E-02 Markov E=    -120.729786189656     t=     2530.7
guidesymopt> initial guidesym value for identity orientation=    -19.62166610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15037808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72470122     iterations=     8 aa     0.232510       -0.230960       -0.730161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80094987     iterations=     9 aa    -0.511384        -3.03401       -0.345103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59264839     iterations=     6 aa      1.03983        0.117750        -2.73773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.55878574     iterations=     8 aa     -2.09242        0.890460       -0.799008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80176833     iterations=    24 aa    -0.340362         2.35204         2.09133    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15037808     iterations=    16 aa    -0.839235       -0.470317       -0.566379    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15037808     iterations=     7 aa     0.435250        -1.08383         2.06410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01677166     iterations=    12 aa      1.88119        0.405508         1.99717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76544400     iterations=    16 aa     -2.25983       -0.822606        0.141676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20703862     iterations=     8 aa     -1.09224       -0.637833         2.37016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23948547     iterations=    12 aa    -0.477487         1.15175       -0.372997    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15037808     iterations=    15 aa     0.857351         2.05038        0.398568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13909811     iterations=    15 aa     -1.66924         1.85970        0.212116E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79874039     iterations=    11 aa    -0.594545        0.129506         1.69747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92771787     iterations=    11 aa     0.620907         1.06961        0.719663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20703862     iterations=    21 aa     -1.10068       -0.528992         2.23264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23948547     iterations=    19 aa     -1.09579        0.647490        0.743384    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15037808     iterations=    11 aa     -1.08569        0.781934        -2.58655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72470122     iterations=    15 aa     -2.01339        -2.23209        0.461062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14747395     iterations=    10 aa      1.28219        0.111947        -1.53360    
guidesymopt> BEST orientation guidesym value     -21.15037808     for aa     -1.085686337        0.7819343974        -2.586551785     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9356427     RMS=    0.7309606866E-02
guidesymcheck> mean and sd:         0.3525282736        0.3125732907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3788706941        0.3511854894 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41669 E=    -120.719693169834     steps=   76 RMS= 0.78176E-02 Markov E=    -120.935642720507     t=     2530.8
guidesymopt> initial guidesym value for identity orientation=    -19.92440591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37120438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44159558     iterations=     7 aa     -2.36908         1.30784        -1.40310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97981273     iterations=     9 aa     0.558513E-01    -2.12151         1.84838    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90737527     iterations=     7 aa      1.65141         1.40774       -0.104743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37120438     iterations=     8 aa      1.17051       -0.357113        0.503961    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90737527     iterations=     9 aa     0.132519        -1.09745         1.62804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04138881     iterations=    14 aa     -1.39192       -0.392783        0.335588    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90737527     iterations=     9 aa     0.453318        -1.12069         2.09241    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90737527     iterations=    12 aa      1.51128       -0.846955         3.16127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04304961     iterations=    13 aa     -1.64146       -0.692744       -0.275492    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90737527     iterations=    12 aa     -1.08997        0.560069E-01    -1.54747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30065512     iterations=    14 aa      1.62817       -0.567773         1.66860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30065512     iterations=    17 aa     0.505243         1.64835       -0.706913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04138881     iterations=     8 aa      1.70490       -0.894158E-01   -0.183245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37516683     iterations=    13 aa     0.472394       -0.651337       -0.157878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34338565     iterations=    11 aa     -1.36048         1.38478       -0.688173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59071761     iterations=    14 aa     0.235318         1.02119         1.14023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08770768     iterations=    12 aa    -0.679569        -2.65385       -0.536481    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90737527     iterations=    14 aa     0.676040E-01    -1.08549         1.52449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21551338     iterations=    27 aa     -1.72345        0.469087         1.88876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30065512     iterations=    15 aa      1.96187        0.364711E-01     2.14938    
guidesymopt> BEST orientation guidesym value     -20.90737527     for aa      1.651408427         1.407735389       -0.1047427709     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7196932     RMS=    0.7817573926E-02
guidesymcheck> mean and sd:         0.4168590484        0.3257544350 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4145945641        0.3033842531 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41670 E=    -119.482905573254     steps=  146 RMS= 0.73561E-02 Markov E=    -120.719693169834     t=     2530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41671 E=    -119.972115754714     steps=   99 RMS= 0.55568E-02 Markov E=    -120.719693169834     t=     2531.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41672 E=    -120.799398981917     steps=   57 RMS= 0.77529E-02 Markov E=    -120.719693169834     t=     2531.0
guidesymopt> initial guidesym value for identity orientation=    -20.07658779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00738746    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00738746     iterations=    17 aa     0.544885        -1.12924         2.19910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21656189     iterations=     8 aa    -0.171446        -1.03142        -1.14431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15356200     iterations=    18 aa    -0.171041        -2.69154       -0.425167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44342816     iterations=     8 aa    -0.886294       -0.905805         2.60663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38468384     iterations=    25 aa     -1.77295        0.652164       -0.907325E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44569270     iterations=     7 aa     0.911765       -0.795177       -0.212569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61814971     iterations=     8 aa     -1.83423        -1.14500       -0.198231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44569270     iterations=    27 aa      1.14951       -0.405917        0.448319    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00738746     iterations=    13 aa     0.323216        -1.12971         1.90382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07771837     iterations=     7 aa     0.191594E-01    -2.01916         1.36774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33399686     iterations=    11 aa     -1.99245         1.23785        0.206660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87871288     iterations=     8 aa     -1.08053        -1.87995        -2.03312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40748172     iterations=     8 aa     -2.05730         2.15108        -1.04735    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15356200     iterations=    10 aa     0.795951E-01    0.556119        -1.40554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15084880     iterations=    11 aa     -1.50386         1.03154        -1.26501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50942470     iterations=    13 aa     -2.08979       -0.894123       -0.614993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17142110     iterations=    10 aa      2.24083       -0.744392         1.52831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21656189     iterations=     7 aa     -2.24571        0.604002        0.932691    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00738746     iterations=    14 aa     0.593915        -1.12580         2.26006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36314194     iterations=     7 aa     -2.25084       -0.832451         1.19591    
guidesymopt> BEST orientation guidesym value     -21.00738746     for aa      1.904534166         1.054175360       -0.3356772971     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7993990     RMS=    0.7752928772E-02
guidesymcheck> mean and sd:         0.4047904609        0.3332793504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5143717798        1.5143717798       -2.5896083115
guidesymcheck> mean and sd:         0.4049390029        0.2976675115 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41673 E=    -119.551340544591     steps=   80 RMS= 0.73489E-02 Markov E=    -120.799398981917     t=     2531.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41674 E=    -120.841624474769     steps=   64 RMS= 0.73076E-02 Markov E=    -120.799398981917     t=     2531.1
guidesymopt> initial guidesym value for identity orientation=    -20.16123090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13579682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46620099     iterations=     7 aa    -0.832519         1.89025        -1.16763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49991100     iterations=    19 aa     -1.48598        -2.24827        -1.30160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09412673     iterations=     7 aa     -1.36088         1.44366        0.401576    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13579682     iterations=    12 aa    -0.722287       -0.648541       -0.127977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47267146     iterations=    12 aa     -1.89414        -1.06827       -0.217150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22275161     iterations=     7 aa     -2.04409       -0.930897        -1.81439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46960312     iterations=    12 aa     0.813249        -2.84621        0.168673    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13579682     iterations=    14 aa    -0.218336       -0.994115         1.01514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46960312     iterations=    14 aa    -0.716551E-01    0.212289         1.23154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21934052     iterations=     9 aa     -1.57414        0.668181         1.84961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50997778     iterations=    10 aa     0.763049        0.256251       -0.814324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46484605     iterations=    10 aa      1.08219       -0.198502         1.08774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46484605     iterations=    19 aa     -2.24161        0.230717E-01    0.896079    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13579682     iterations=    10 aa     -1.12513        0.324434        -1.96176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46620099     iterations=     6 aa     0.338166        -1.46460        -1.80229    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13579682     iterations=    17 aa     0.526818        -1.11251         2.18699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46484605     iterations=    20 aa      1.04014       -0.297574        0.913285    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13579682     iterations=    14 aa    -0.966911       -0.292048       -0.932095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46484605     iterations=    11 aa      1.15125        0.905047         2.53885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49991100     iterations=    16 aa      2.38332        0.219750        0.877754    
guidesymopt> BEST orientation guidesym value     -21.13579682     for aa     -1.125130535        0.3244336735        -1.961764522     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8416245     RMS=    0.7307616536E-02
guidesymcheck> mean and sd:         0.4178918316        0.3316409011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6555713236        1.6555713236       -3.7856865897
guidesymcheck> mean and sd:         0.3961170184        0.2932936811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41675 E=    -120.106765333774     steps=   64 RMS= 0.60071E-02 Markov E=    -120.841624474769     t=     2531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41676 E=    -119.953940402446     steps=  127 RMS= 0.73325E-02 Markov E=    -120.841624474769     t=     2531.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41677 E=    -120.498206158167     steps=  136 RMS= 0.68087E-02 Markov E=    -120.841624474769     t=     2531.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41678 E=    -119.797974062823     steps=  127 RMS= 0.52920E-02 Markov E=    -120.841624474769     t=     2531.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41679 E=    -120.891078020933     steps=   74 RMS= 0.67650E-02 Markov E=    -120.841624474769     t=     2531.5
guidesymopt> initial guidesym value for identity orientation=    -20.17109338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13831886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13831886     iterations=    11 aa     0.218361        -1.12409         1.78849    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41163669     iterations=    10 aa     0.273145        -1.08020       -0.969132    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13831886     iterations=     8 aa     0.486420        -1.13711         2.15803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51268642     iterations=    19 aa    -0.244254        0.133051         2.64805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29190114     iterations=    14 aa     -1.96126         1.19590        0.404753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45438200     iterations=     8 aa    -0.684930         1.17044         2.53267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10777945     iterations=     9 aa     -1.86410        -2.21650       -0.914969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41163669     iterations=    21 aa    -0.607948         2.04501       -0.599797    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51268642     iterations=     9 aa    -0.118687        0.193682         1.60950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50874198     iterations=    17 aa     0.653456        -1.22078        -1.36949    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41163669     iterations=    22 aa     0.878670       -0.611452        0.319301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51624520     iterations=    37 aa      1.54689         2.56604         1.46246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51268642     iterations=     9 aa     0.187445        0.120908        -1.47429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99219353     iterations=    11 aa     -1.16010        0.109440       -0.183058    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13831886     iterations=     8 aa    -0.933202       -0.372952       -0.727724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51624520     iterations=     8 aa      1.63128        -1.49794        0.180937E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51624520     iterations=    11 aa     -1.05957       -0.517077         2.20977    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13831886     iterations=     9 aa      2.04157        -1.78235        -1.44231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25945521     iterations=    14 aa     -1.21395        0.869932         1.33238    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13831886     iterations=    12 aa     -1.12602        0.559860        -2.22714    
guidesymopt> BEST orientation guidesym value     -21.13831886     for aa      2.041569030        -1.782352575        -1.442311563     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8910780     RMS=    0.6764994740E-02
guidesymcheck> mean and sd:         0.4057682323        0.3001535670 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4151967926        0.3240513885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6470458464        2.1437899333       -3.7844909692
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41680 E=    -120.836378729085     steps=   93 RMS= 0.66848E-02 Markov E=    -120.891078020933     t=     2531.6
guidesymopt> initial guidesym value for identity orientation=    -20.02572835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11715914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07674147     iterations=    15 aa     0.307882        -1.72747        0.360978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11715914     iterations=    11 aa      2.09999        0.759285       -0.541186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22309898     iterations=    11 aa     -1.58287        0.358267       -0.730442    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11715914     iterations=    12 aa     -3.08066        0.912629         1.50721    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11715914     iterations=    24 aa    -0.773905       -0.579604       -0.345175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32840110     iterations=     9 aa    -0.856876        -2.42299        -1.14433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52861755     iterations=    13 aa     0.466369        -2.53904        0.868139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54016533     iterations=     5 aa      1.02722        0.210494       -0.949806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54016533     iterations=    11 aa    -0.223398         1.17156         1.86716    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11715914     iterations=    13 aa    -0.588876         2.33511         1.04862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89844917     iterations=     8 aa      2.30842        -1.01737         1.41259    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11715914     iterations=    20 aa      2.22969        0.438905       -0.703885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52837343     iterations=    12 aa     0.396363        0.850801        0.359861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32840110     iterations=    12 aa    -0.235811E-01    0.998252        -1.51936    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11715914     iterations=     8 aa      1.09808         1.89535        0.244401    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11715914     iterations=    25 aa    -0.949865E-01     2.31899        0.852814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36155178     iterations=    15 aa      1.98984         1.90538        -1.63650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05292223     iterations=     9 aa     0.779658        -1.36804        0.308815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36155178     iterations=    10 aa    -0.200484E-01    -1.19905        -1.50296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05292223     iterations=    11 aa     0.477405E-01     1.60136       -0.548831    
guidesymopt> BEST orientation guidesym value     -21.11715914     for aa    -0.7390434852       -0.6193442745       -0.2444440218     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8363787     RMS=    0.6684832601E-02
guidesymcheck> mean and sd:         0.3763230430        0.2727881094 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3692019964        0.2690858184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41681 E=    -120.958254705876     steps=   96 RMS= 0.52671E-02 Markov E=    -120.836378729085     t=     2531.7
guidesymopt> initial guidesym value for identity orientation=    -19.96009252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08063445    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05133942     iterations=    16 aa      1.74445         1.05483        -1.96790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11167743     iterations=     7 aa    -0.548171         1.24368        0.354056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17563092     iterations=    15 aa     0.141035        0.198374E-01    -1.89360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05133942     iterations=     9 aa    -0.349351         1.54490       -0.158698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19940508     iterations=    13 aa      1.12874       -0.623098       -0.386085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01027748     iterations=     7 aa      1.95979       -0.111967         2.12962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26261306     iterations=    13 aa      1.15222       -0.157925         1.08163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14894138     iterations=     6 aa    -0.574978E-01    -1.16122        -1.00408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20999391     iterations=    12 aa     -1.01220       -0.866910         2.62341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46851415     iterations=    11 aa     -1.93817         2.22731        -1.17302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01566584     iterations=    13 aa     0.232870         1.99662         2.42339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05133942     iterations=    10 aa     -1.33009        0.997368        0.933341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20999391     iterations=    11 aa    -0.755772E-01    -2.37211       -0.901443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90876460     iterations=    10 aa    -0.274879         3.11619        0.366268    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88580554     iterations=    17 aa     -1.70809        0.545216        0.529849    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08063445     iterations=    23 aa    -0.390163         2.34025        0.985215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20999391     iterations=    26 aa      2.19206         1.45824         1.29331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46961037     iterations=    11 aa     -2.28512        0.106447       -0.873041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05133942     iterations=    11 aa     0.120241         1.61182       -0.620124    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08063445     iterations=    10 aa     0.922871E-01    -1.07407         1.52876    
guidesymopt> BEST orientation guidesym value     -21.08063445     for aa      2.228945224        -1.418934435        -1.359872300     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9582547     RMS=    0.5267147997E-02
guidesymcheck> mean and sd:         0.3639171102        0.2580662024 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3803972853        0.2866672706 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41682 E=    -120.934852487886     steps=   56 RMS= 0.66717E-02 Markov E=    -120.958254705876     t=     2531.7
guidesymopt> initial guidesym value for identity orientation=    -19.98346282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14717581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16721913     iterations=     8 aa    -0.471737        -2.99256        0.578153E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23322310     iterations=    12 aa    -0.279982        0.916971       -0.940716    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14717581     iterations=    11 aa     0.355864         2.23061        0.662218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53215010     iterations=     8 aa    -0.425758         1.17709         2.13183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06130960     iterations=    12 aa     -1.28566        -1.09882        -1.54347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21031648     iterations=    15 aa      1.95628       -0.609390        0.633815    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14717581     iterations=     7 aa     0.772824        -1.06768         2.47452    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14717581     iterations=    11 aa      1.03988         1.93087        0.294064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53215010     iterations=     6 aa     -2.22715       -0.213237       -0.722656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47249447     iterations=    11 aa     -2.10653        -1.15175       -0.238206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16584887     iterations=    12 aa     -1.81258       -0.951881        -2.06194    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14717581     iterations=    13 aa     -1.10493         2.26982         1.23348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16721913     iterations=     6 aa     0.161951       -0.700115E-01    -2.98129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77770018     iterations=     6 aa      1.90906       -0.797288        -2.04726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13477670     iterations=    12 aa     0.343031        0.838650E-01    -1.20522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23790013     iterations=     9 aa     0.981965         1.26640         2.02231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85594663     iterations=     8 aa     0.372016       -0.217642       -0.165839    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14717581     iterations=    14 aa    -0.747210       -0.612654       -0.240830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07150570     iterations=    13 aa     0.113625         1.41444       -0.532256E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14717581     iterations=    12 aa      2.36943       -0.350333        -1.02917    
guidesymopt> BEST orientation guidesym value     -21.14717581     for aa     0.7728243159        -1.067675085         2.474515753     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9348525     RMS=    0.6671691396E-02
guidesymcheck> mean and sd:         0.3788163139        0.2912935547 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3603592740        0.2619145187 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41683 E=    -120.931434617433     steps=   63 RMS= 0.66699E-02 Markov E=    -120.934852487886     t=     2531.8
guidesymopt> initial guidesym value for identity orientation=    -20.00448917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15270114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46044915     iterations=     9 aa     0.742717        0.216676       -0.885801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21949102     iterations=     8 aa    -0.528538        -1.77320        -2.50254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15270114     iterations=    19 aa     -1.03255       -0.146469        -1.24225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10173756     iterations=    13 aa      1.24421        -1.31719        -1.57802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48156857     iterations=     8 aa     0.689427        0.627781       -0.373623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46044915     iterations=     8 aa     0.391226        0.647417        0.529626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92097956     iterations=     9 aa    -0.568533         1.15446        -2.24467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80548881     iterations=    12 aa     0.673845        0.942779         2.14615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10807345     iterations=    14 aa      1.45105        -1.20807         1.05394    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15270114     iterations=     8 aa    -0.665146       -0.705805       -0.796084E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92097956     iterations=     7 aa     0.491397         2.46238         1.29057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10173756     iterations=    11 aa     -1.44899        0.939057        -1.22424    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15270114     iterations=    22 aa     0.813978        -1.06600         2.51013    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15270114     iterations=    13 aa      1.55876         1.51300       -0.559094E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15544224     iterations=     7 aa    -0.101960         2.09247       -0.597064    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15270114     iterations=    14 aa      1.18891         1.82560        0.198918    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15270114     iterations=    14 aa    -0.331278       -0.939288        0.757603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77942550     iterations=     8 aa     0.202260         1.59880        0.679256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53328942     iterations=    12 aa     -2.26346       -0.422845E-01   -0.804172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53328942     iterations=    10 aa     0.343859        0.976396        0.914949    
guidesymopt> BEST orientation guidesym value     -21.15270114     for aa    -0.3312781403       -0.9392875266        0.7576033899     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9314346     RMS=    0.6669889139E-02
guidesymcheck> mean and sd:         0.3802988580        0.3000361488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3292549821        1.3292549821       -3.4231747928
guidesymcheck> mean and sd:         0.3637496239        0.2697486505 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41684 E=    -119.924529407174     steps=  131 RMS= 0.76872E-02 Markov E=    -120.931434617433     t=     2531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41685 E=    -120.960189203222     steps=   68 RMS= 0.65349E-02 Markov E=    -120.931434617433     t=     2531.9
guidesymopt> initial guidesym value for identity orientation=    -19.96232105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09219465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09219465     iterations=    14 aa    -0.171669E-01     2.30305        0.842699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10562433     iterations=    14 aa    -0.505794         1.30909        0.430278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18936566     iterations=     8 aa     0.793111         1.53622        -1.21298    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09219465     iterations=    14 aa    -0.803081         2.31420         1.14923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43691192     iterations=    11 aa     -2.45403       -0.381487       -0.537210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95735690     iterations=     9 aa    -0.218802        0.181492E-01   -0.472617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43691192     iterations=    10 aa     0.597606E-01    0.799532         1.41371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18947959     iterations=    10 aa     0.189473E-01    -2.11837       -0.952700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10580299     iterations=    10 aa     -2.07374         2.44205       -0.194236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18947959     iterations=    22 aa      1.99996         1.56310         1.65299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06916770     iterations=     9 aa     -2.01992         1.19074        0.384801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06916770     iterations=    11 aa     -1.63555         1.64057        0.130223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13239470     iterations=    20 aa     -1.56150       -0.272611       -0.783548E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09219465     iterations=    15 aa      2.16432        -1.57495        -1.40476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24047729     iterations=    10 aa    -0.909264        -2.37352        -1.17273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89165157     iterations=    14 aa     -1.55112       -0.107086        -2.24613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01907440     iterations=     8 aa      2.39476       -0.196266        0.995150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49015663     iterations=    11 aa      1.10875       -0.191898        -1.63857    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43691192     iterations=    11 aa     0.718132        0.235018       -0.833456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17457236     iterations=    16 aa      1.07248       -0.315168        0.841488    
guidesymopt> BEST orientation guidesym value     -21.09219465     for aa    -0.6824090908       -0.6940588858       -0.3813501835E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9601892     RMS=    0.6534937206E-02
guidesymcheck> mean and sd:         0.3819568216        0.2922785857 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.2974590273        1.2974590273       -3.3516356813
guidesymcheck> mean and sd:         0.3635617400        0.2608267975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41686 E=    -120.090364579536     steps=  123 RMS= 0.67959E-02 Markov E=    -120.960189203222     t=     2532.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41687 E=    -120.959424947468     steps=   61 RMS= 0.69677E-02 Markov E=    -120.960189203222     t=     2532.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41688 E=    -119.523062855908     steps=  100 RMS= 0.57899E-02 Markov E=    -120.959424947468     t=     2532.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41689 E=    -120.333760516766     steps=   92 RMS= 0.76572E-02 Markov E=    -120.959424947468     t=     2532.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41690 E=    -119.217326028986     steps=  128 RMS= 0.63337E-02 Markov E=    -120.959424947468     t=     2532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41691 E=    -120.627541476468     steps=  141 RMS= 0.73975E-02 Markov E=    -120.959424947468     t=     2532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41692 E=    -119.879295078112     steps=   84 RMS= 0.58063E-02 Markov E=    -120.959424947468     t=     2532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41693 E=    -120.754322513213     steps=  102 RMS= 0.59781E-02 Markov E=    -120.959424947468     t=     2532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41694 E=    -118.632638320089     steps=  208 RMS= 0.75903E-02 Markov E=    -120.959424947468     t=     2532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41695 E=    -120.671273287141     steps=   70 RMS= 0.67016E-02 Markov E=    -120.959424947468     t=     2532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41696 E=    -120.252404729789     steps=   92 RMS= 0.70965E-02 Markov E=    -120.959424947468     t=     2532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41697 E=    -120.258498264408     steps=  128 RMS= 0.61485E-02 Markov E=    -120.959424947468     t=     2532.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41698 E=    -119.815371955451     steps=   98 RMS= 0.75641E-02 Markov E=    -120.959424947468     t=     2532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41699 E=    -118.341365839333     steps=  109 RMS= 0.48866E-02 Markov E=    -120.959424947468     t=     2532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41700 E=    -120.484210002248     steps=   61 RMS= 0.65903E-02 Markov E=    -120.959424947468     t=     2532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41701 E=    -120.687005802007     steps=  131 RMS= 0.63082E-02 Markov E=    -120.959424947468     t=     2533.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41702 E=    -119.660076088910     steps=   94 RMS= 0.57280E-02 Markov E=    -120.959424947468     t=     2533.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41703 E=    -120.681737171463     steps=  108 RMS= 0.77199E-02 Markov E=    -120.959424947468     t=     2533.1
guidesymopt> initial guidesym value for identity orientation=    -19.91910080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14089848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10279242     iterations=    10 aa    -0.958990        0.727692        0.367288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77103573     iterations=    14 aa     -2.72833       -0.340122        0.327042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45945992     iterations=    14 aa    -0.687258E-01    -2.54655        0.634254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24945549     iterations=    11 aa     0.498650        -2.26786       -0.763704    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14089848     iterations=     9 aa    -0.321747       -0.950904        0.817586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89184414     iterations=     9 aa     -1.05530        0.651942        -1.53102    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14089848     iterations=    15 aa     0.771667        -1.08979         2.48212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77103573     iterations=    11 aa     0.689505         2.90190       -0.654722    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14089848     iterations=    12 aa     -1.07978        0.118686E-01    -1.47863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24945549     iterations=    21 aa      1.41300         2.55837         1.46019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87645981     iterations=    10 aa    -0.667931        0.980938         1.40690    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14089848     iterations=    24 aa    -0.246343         2.33451        0.954592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00938326     iterations=    10 aa     0.101950        -1.66923        0.240588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89184414     iterations=    20 aa    -0.878342         1.06880        -2.08719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10279242     iterations=    10 aa    -0.263442        -2.09708        -1.06944    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14089848     iterations=    10 aa     -1.10407        0.125928        -1.66190    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14089848     iterations=    15 aa    -0.940580       -0.349824       -0.813230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06381749     iterations=     9 aa     0.484305       -0.974356       -0.941975E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09995390     iterations=    14 aa     -2.38657        0.568131        0.655234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24945549     iterations=    15 aa    -0.304322        -2.44518        -1.07856    
guidesymopt> BEST orientation guidesym value     -21.14089848     for aa      2.153776615        0.5896353775       -0.5990946790     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6817372     RMS=    0.7719860187E-02
guidesymcheck> mean and sd:         0.3960303325        0.3132634732 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4217432587        1.4217432587       -3.1234112792
guidesymcheck> mean and sd:         0.3782346254        0.2820824737 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41704 E=    -119.211598289596     steps=  121 RMS= 0.75137E-02 Markov E=    -120.681737171463     t=     2533.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41705 E=    -120.589944114041     steps=  140 RMS= 0.65391E-02 Markov E=    -120.681737171463     t=     2533.3
guidesymopt> initial guidesym value for identity orientation=    -19.63167704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20597241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02962587     iterations=     7 aa      2.43384       -0.375123        -2.12316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05040722     iterations=    10 aa     -1.50550        -2.23888        -1.32379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00089334     iterations=    19 aa     -1.06006        -1.53782         1.93589    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20597241     iterations=    12 aa      2.16931        0.587417       -0.568140    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20597241     iterations=    16 aa      1.32626         1.74626        0.164081    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20597241     iterations=    12 aa    -0.724764       -0.620694       -0.124921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81490156     iterations=    10 aa    -0.222719        0.245810        -2.27774    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20597241     iterations=    11 aa      2.36160       -0.514449        -1.04395    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20597241     iterations=    14 aa    -0.620779       -0.725278        0.160605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88479848     iterations=     5 aa     -1.36780       -0.842699        0.574930    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20597241     iterations=    12 aa    -0.926050       -0.327869       -0.802522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05040722     iterations=    17 aa     0.515854         1.08436        -2.30922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02962587     iterations=    13 aa    -0.806771         1.58815        0.790984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97165435     iterations=     7 aa     -1.08519         1.10628         1.12103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16497576     iterations=    15 aa     0.930537        -1.71663       -0.327255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89119235     iterations=     8 aa     -1.40411       -0.729402       -0.864327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03214607     iterations=    19 aa     0.318600        -1.41316        0.900302E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02962587     iterations=    11 aa     -1.06558         1.48267         1.00810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81490156     iterations=     8 aa    -0.891805E-01   -0.296615         1.91999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79947484     iterations=    12 aa     0.474965        -2.81151        0.425558    
guidesymopt> BEST orientation guidesym value     -21.20597241     for aa    -0.6540985627       -0.6941430359        0.7239895560E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5899441     RMS=    0.6539098731E-02
guidesymcheck> mean and sd:         0.3771583872        0.3061686977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3858573884        1.3858573884       -3.5682367101
guidesymcheck> mean and sd:         0.3983625660        0.3539130840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6725707465        2.0995465212       -3.3094116227
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41706 E=    -118.964015657913     steps=   93 RMS= 0.46870E-02 Markov E=    -120.589944114041     t=     2533.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41707 E=    -120.264456810853     steps=  140 RMS= 0.70886E-02 Markov E=    -120.589944114041     t=     2533.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41708 E=    -119.999747158167     steps=   73 RMS= 0.55539E-02 Markov E=    -120.589944114041     t=     2533.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41709 E=    -120.503128145359     steps=   80 RMS= 0.55139E-02 Markov E=    -120.589944114041     t=     2533.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41710 E=    -120.380323517340     steps=  100 RMS= 0.69728E-02 Markov E=    -120.589944114041     t=     2533.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41711 E=    -119.466843125406     steps=  131 RMS= 0.71609E-02 Markov E=    -120.589944114041     t=     2533.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41712 E=    -119.997443323065     steps=   98 RMS= 0.69344E-02 Markov E=    -120.589944114041     t=     2533.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41713 E=    -120.019347967500     steps=  124 RMS= 0.65858E-02 Markov E=    -120.589944114041     t=     2533.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41714 E=    -120.892403506300     steps=   94 RMS= 0.73285E-02 Markov E=    -120.589944114041     t=     2533.8
guidesymopt> initial guidesym value for identity orientation=    -19.86806988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26768900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97130707     iterations=     8 aa    -0.110506       -0.309255         1.90811    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97835327     iterations=    19 aa      1.32950         2.12846        -2.30812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03343979     iterations=    14 aa    -0.612087         1.98987       -0.231245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39728373     iterations=    12 aa    -0.514313        -2.27992        0.415438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22954143     iterations=    11 aa    -0.681980        0.657680       -0.404317E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05057208     iterations=    10 aa      1.11988       -0.733634       -0.513528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73397089     iterations=    10 aa      2.70740        0.257756        0.550004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22954143     iterations=    24 aa    -0.347680        -2.38792        -1.02036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27280108     iterations=    19 aa    -0.561636         2.10821       -0.734664    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26768900     iterations=    15 aa      2.34907       -0.345058       -0.990138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.57229851     iterations=    17 aa     0.699706         2.58656       -0.332474    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26768900     iterations=    14 aa    -0.910516E-01    -1.04067         1.29764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18870108     iterations=     8 aa      2.43105         1.68629        -1.17704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39728373     iterations=    16 aa     -2.50709        0.981756        -1.16410    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26768900     iterations=    16 aa    -0.782036       -0.570717       -0.266480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06474373     iterations=    11 aa     -1.10987         1.36833         1.37896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97130707     iterations=     5 aa      2.66883        -1.16527       -0.257769    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18870108     iterations=     6 aa     0.362351       -0.670178       -0.320325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04376006     iterations=    17 aa     -1.62494        0.681947       -0.409089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22954143     iterations=    14 aa     -1.07233       -0.570350         2.23645    
guidesymopt> BEST orientation guidesym value     -21.26768900     for aa    -0.7820359004       -0.5707173091       -0.2664801570     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8924035     RMS=    0.7328481602E-02
guidesymcheck> mean and sd:         0.3421446029        0.2492341043 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.0956699309        1.0956699309       -3.7365937039
      33        1.1141520829        1.1141520829       -3.3648849070
guidesymcheck> suggest replacing atom       33 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41715 E=     -120.5009338950 steps=  125 RMS= 0.70153E-02                               t=     2534.0
guidesymcheck> suggest replacing atom       60 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41716 E=     -121.0708928640 steps=   66 RMS= 0.75398E-02                               t=     2534.0
guidesymcheck> mean and sd:         0.3757172288        0.3177245073 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5246444849        1.8779044885       -3.1854054920
guidesymcheck> new minimum improves the energy from     -120.8924035     to     -121.0708929    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41717 E=    -120.807996979803     steps=   72 RMS= 0.61283E-02 Markov E=    -121.070892864030     t=     2534.0
guidesymopt> initial guidesym value for identity orientation=    -19.92160724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22734413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22734413     iterations=    12 aa     -1.06948        0.839645        -2.56163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60210084     iterations=    14 aa     0.872005       -0.532370        -2.52678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01737727     iterations=    16 aa    -0.605525         2.78504        0.394728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22734413     iterations=    12 aa      1.87253         1.12604       -0.258931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18580654     iterations=     9 aa     0.709566       -0.969756       -0.575357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82997512     iterations=     9 aa     0.670034        -2.07517        -1.85206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01737727     iterations=    14 aa      1.69243         2.18190       -0.386293E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97396057     iterations=    16 aa      1.59899       -0.548259       -0.743362E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60210084     iterations=    10 aa    -0.334111        -2.45311        0.580250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18580654     iterations=    19 aa     0.193625        -1.29254        -1.41043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15456599     iterations=     8 aa    -0.508091        0.794891        -2.88836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95594428     iterations=    12 aa    -0.885969        -3.07322        0.927735E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78208016     iterations=     8 aa     0.630652        -1.79964        -2.26035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11613313     iterations=    14 aa      1.68753        -1.42078        0.497023E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11855694     iterations=     8 aa    -0.619691         1.48266        0.133420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11613313     iterations=    12 aa    -0.744660E-03     1.04362        -1.51753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84606722     iterations=    12 aa     -1.14554        0.620912         2.39279    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22734413     iterations=    10 aa    -0.539887       -0.812216        0.396478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94983186     iterations=    18 aa     -1.40362       -0.357757        0.651059    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22734413     iterations=    18 aa    -0.143642        -1.02781         1.21503    
guidesymopt> BEST orientation guidesym value     -21.22734413     for aa    -0.5398872333       -0.8122159060        0.3964777753     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0708929     RMS=    0.6128272621E-02
guidesymcheck> mean and sd:         0.3412998785        0.2503225664 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3571598310        0.2972814815 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3555831542        2.3981947667       -3.3634547709
      61        1.5200764652        2.1160072487       -3.1854054920
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41718 E=     -120.6350996870 steps=   84 RMS= 0.66228E-02                               t=     2534.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41719 E=     -120.3259111933 steps=   50 RMS= 0.73173E-02                               t=     2534.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41720 E=    -120.525762556928     steps=   75 RMS= 0.73105E-02 Markov E=    -121.070892864030     t=     2534.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41721 E=    -119.096663015772     steps=  133 RMS= 0.62194E-02 Markov E=    -121.070892864030     t=     2534.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41722 E=    -121.071191520738     steps=   59 RMS= 0.67251E-02 Markov E=    -121.070892864030     t=     2534.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41723 E=    -121.197098232709     steps=   77 RMS= 0.75606E-02 Markov E=    -121.071191520738     t=     2534.3
guidesymopt> initial guidesym value for identity orientation=    -19.81998485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16260666    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11829155     iterations=     9 aa     -2.05206        0.243133         1.78525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16260666     iterations=     7 aa     0.838596        -1.09541         2.58737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70068847     iterations=    10 aa      1.02342         1.01257        0.356057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96344067     iterations=     9 aa      1.25726         1.06007        -1.00370    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90704543     iterations=    14 aa     0.830253        -1.66319        -1.21296    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16260666     iterations=    20 aa      1.12982         1.86721        0.291156    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16260666     iterations=     9 aa    -0.661328E-01    -1.05894         1.34609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09455415     iterations=     5 aa      2.27807         1.19208         1.22460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09285980     iterations=    12 aa     -1.90361        0.548503        0.431011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49304861     iterations=    10 aa     0.842407       -0.481702        -2.49027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92430024     iterations=    19 aa      2.22091        0.860567E-01    -1.89316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76270727     iterations=     7 aa     0.797640       -0.302251         1.83382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49304861     iterations=    18 aa     0.587638        0.425302       -0.332546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81917928     iterations=    10 aa    -0.927337E-01    -1.59428        0.904226    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16260666     iterations=    15 aa     -1.11622        0.555899        -2.22293    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16260666     iterations=    21 aa     -1.09299        0.758131        -2.46603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11829155     iterations=    12 aa     -2.32155       -0.637107         2.17638    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16260666     iterations=    10 aa      2.22029        0.374205       -0.677973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15788531     iterations=    10 aa     0.314155        -1.51626        -1.84376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09285980     iterations=     8 aa    -0.739639         1.89869       -0.763512    
guidesymopt> BEST orientation guidesym value     -21.16260666     for aa      1.129820667         1.867208369        0.2911558000     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1970982     RMS=    0.7560609272E-02
guidesymcheck> mean and sd:         0.3557094121        0.2777148494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3332721771        1.3332721771       -3.2471628615
guidesymcheck> mean and sd:         0.3444518465        0.2500480658 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41724 E=    -120.736533910396     steps=   85 RMS= 0.68698E-02 Markov E=    -121.197098232709     t=     2534.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41725 E=    -121.060795754762     steps=   72 RMS= 0.72283E-02 Markov E=    -121.197098232709     t=     2534.5
guidesymopt> initial guidesym value for identity orientation=    -19.88670727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37525472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25751274     iterations=    10 aa     -1.44059        -1.17478        -1.36943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37525472     iterations=    14 aa      1.84870         1.16404       -0.230479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78687837     iterations=    12 aa      1.31576        -1.19407        -1.96428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82339647     iterations=     8 aa      1.57579       -0.108727       -0.441533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24815256     iterations=    12 aa     0.730293         1.29379        -1.04886    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37525472     iterations=    16 aa      1.43542        -2.66332        -1.52950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22797394     iterations=    10 aa      2.18159        0.998901         2.42691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00472812     iterations=     8 aa    -0.786303        0.912577       -0.111446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05352382     iterations=    14 aa      1.98898       -0.412818E-01   -0.280644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24815256     iterations=    16 aa      1.96896       -0.616718         1.58332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88150534     iterations=    11 aa      1.15584        0.748632        -1.47842    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37525472     iterations=    18 aa    -0.595010       -0.765302        0.267933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09052972     iterations=     8 aa    -0.447818        -1.24644        -2.23843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97412596     iterations=     7 aa    -0.530808       -0.891104       -0.754697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21752528     iterations=    13 aa     -1.73659       -0.796662        0.851919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21752528     iterations=     8 aa    -0.857255         1.85511        -1.29300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22096952     iterations=    11 aa      2.23509       -0.227861E-01    -2.08217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12039636     iterations=    16 aa    -0.206872        0.264163        -2.45575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40583130     iterations=    10 aa     -2.58354        0.211571E-01   -0.718716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97412596     iterations=    14 aa      1.36623       -0.364152         2.53387    
guidesymopt> BEST orientation guidesym value     -21.37525472     for aa      1.848702414         1.164040404       -0.2304788509     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0607958     RMS=    0.7228256408E-02
guidesymcheck> mean and sd:         0.3330420673        0.2883115903 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4062710470        1.4062710470       -3.2618524281
guidesymcheck> mean and sd:         0.3346564423        0.2854976473 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41726 E=    -120.508162926791     steps=  114 RMS= 0.51503E-02 Markov E=    -121.060795754762     t=     2534.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41727 E=    -121.060292723701     steps=   59 RMS= 0.61355E-02 Markov E=    -121.060795754762     t=     2534.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41728 E=    -119.781360475010     steps=   95 RMS= 0.75445E-02 Markov E=    -121.060292723701     t=     2534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41729 E=    -121.136220383006     steps=   58 RMS= 0.55423E-02 Markov E=    -121.060292723701     t=     2534.7
guidesymopt> initial guidesym value for identity orientation=    -19.99233197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17486816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32800094     iterations=    23 aa    -0.983939       -0.127966         1.27118    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17486816     iterations=     8 aa      2.33190       -0.770212        -1.13370    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17486816     iterations=    17 aa     0.702119         2.11927        0.544717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16322212     iterations=    18 aa     -1.23259        -1.15350         2.54491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29643592     iterations=    12 aa     -2.27828       -0.498113       -0.840202    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17486816     iterations=    11 aa    -0.297103E-01    -1.05927         1.42368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18201065     iterations=    13 aa     -1.66904        0.361819         1.95704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82372289     iterations=     6 aa     0.586011        -2.23047         2.23659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32593523     iterations=     7 aa      1.63577         2.21207        -1.06572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87687105     iterations=    13 aa     0.147296       -0.189027        0.578176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29643592     iterations=    13 aa     0.314043        -2.28832        0.776536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87687105     iterations=     9 aa    -0.122324       -0.237338        -1.68604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24571175     iterations=     9 aa     0.430304        -2.49225        0.879344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10206006     iterations=    12 aa     0.125892         3.24366       -0.330813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29154225     iterations=     6 aa     0.969308       -0.230395        0.610166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28710994     iterations=    13 aa      1.16364        0.216133         1.54493    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17486816     iterations=    12 aa     -2.33284         1.76091         1.50740    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17486816     iterations=    18 aa    -0.557561       -0.791677        0.354349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32800094     iterations=    15 aa    -0.720341        0.575863       -0.214899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10206006     iterations=     7 aa     0.251589       -0.457373E-01    -1.35474    
guidesymopt> BEST orientation guidesym value     -21.17486816     for aa    -0.5575612899       -0.7916767832        0.3543491262     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1362204     RMS=    0.5542269784E-02
guidesymcheck> mean and sd:         0.3339442689        0.2785539017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3550487625        0.3256983630 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4052148932        1.5195245517       -3.3100286652
       6        1.4247935301        1.5532888186       -3.2357482572
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41730 E=     -120.3526709311 steps=   59 RMS= 0.68954E-02                               t=     2534.8
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41731 E=     -119.9669119456 steps=   61 RMS= 0.57397E-02                               t=     2534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41732 E=    -120.404219005182     steps=   64 RMS= 0.43334E-02 Markov E=    -121.136220383006     t=     2534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41733 E=    -119.033408337685     steps=  112 RMS= 0.75563E-02 Markov E=    -121.136220383006     t=     2534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41734 E=    -120.379715765832     steps=  103 RMS= 0.76312E-02 Markov E=    -121.136220383006     t=     2535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41735 E=    -120.870592563600     steps=   80 RMS= 0.70163E-02 Markov E=    -121.136220383006     t=     2535.0
guidesymopt> initial guidesym value for identity orientation=    -20.04829752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28856698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37648203     iterations=    14 aa      1.14403         1.13840         1.80701    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28856698     iterations=    15 aa     -1.35463         2.22742         1.31678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88737953     iterations=     7 aa    -0.813415        -1.71087         1.64103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26210055     iterations=     8 aa     -1.98608       -0.922659       -0.240400    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28856698     iterations=     8 aa      2.19612        0.507215       -0.623389    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28856698     iterations=    26 aa     0.937221        -3.12185        -1.49117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00775313     iterations=     7 aa     -1.23055        0.814532       -0.186947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30534444     iterations=    19 aa     -1.79384        -1.77512       -0.166013E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24454017     iterations=    14 aa     -2.21299       -0.617392         2.23808    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28856698     iterations=     8 aa    -0.489125       -0.836508        0.468243    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28856698     iterations=    13 aa    -0.291243       -0.952037        0.894545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00775313     iterations=    11 aa     -1.52655       -0.516252         1.26970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26478189     iterations=     9 aa      2.37467        0.254579         1.96455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37648203     iterations=     9 aa     -1.79608        0.186578        0.311127    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28856698     iterations=    21 aa      2.36161       -0.531358        -1.06554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24454017     iterations=    12 aa    -0.496187         1.51867        0.141393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39790974     iterations=    11 aa     0.599847E-01     2.50922       -0.653167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37648203     iterations=    18 aa     -1.70419       -0.974591         1.16682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99855801     iterations=    10 aa      1.17209         1.50068         1.13058    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28856698     iterations=    10 aa     -1.07575         2.29792         1.23985    
guidesymopt> BEST orientation guidesym value     -21.28856698     for aa     0.9372209202        -3.121853342        -1.491165044     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8705926     RMS=    0.7016339363E-02
guidesymcheck> mean and sd:         0.3427393768        0.2772412692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.2245710662        1.2245710662       -3.0447978723
guidesymcheck> mean and sd:         0.3467887091        0.2794616493 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41736 E=    -120.625562773770     steps=   98 RMS= 0.57837E-02 Markov E=    -120.870592563600     t=     2535.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41737 E=    -121.136514193549     steps=   53 RMS= 0.74150E-02 Markov E=    -120.870592563600     t=     2535.2
guidesymopt> initial guidesym value for identity orientation=    -19.98515097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18503433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09408359     iterations=    20 aa     0.349030         2.20045       -0.848678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81461060     iterations=     8 aa    -0.980581       -0.912780        0.834516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33089727     iterations=     7 aa    -0.896742        0.265459        0.502479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07782772     iterations=    18 aa     -1.52582        -1.08973        -1.77578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07782772     iterations=    24 aa     0.397127         1.59646       -0.723791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16868495     iterations=    14 aa     -2.34491       -0.944571       -0.343437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16868495     iterations=    15 aa     -1.83777        -1.68701       -0.477478E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27671652     iterations=     9 aa    -0.518534        -2.15438        0.387663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58885668     iterations=    13 aa      2.33247        0.830755        -1.63543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72652904     iterations=    14 aa     -1.70285        0.708141        -1.24482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33089727     iterations=    17 aa      2.08368         1.44266         1.15987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81461060     iterations=    11 aa      1.41177        -1.63200        -1.46443    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18503433     iterations=    12 aa      1.02155         1.94374        0.341904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81461060     iterations=    11 aa     -1.24192        0.656288        -1.26344    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18503433     iterations=    18 aa    -0.816230       -0.529560       -0.386705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16868495     iterations=    13 aa     0.427279        -2.63044        0.718023    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18503433     iterations=    13 aa    -0.177733        -1.00925         1.12050    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18503433     iterations=    10 aa     0.709783         2.10713        0.518176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07782772     iterations=    14 aa    -0.403848         1.54507        0.481877E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21780280     iterations=    18 aa     -1.14025       -0.720481E-01     1.92860    
guidesymopt> BEST orientation guidesym value     -21.18503433     for aa      1.021551085         1.943744561        0.3419044625     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1365142     RMS=    0.7415045396E-02
guidesymcheck> mean and sd:         0.3507282144        0.3274249458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.3635264546        1.3635264546       -3.3159789346
       6        1.5451428318        1.5451428318       -3.2534265108
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41738 E=     -120.3225427709 steps=   86 RMS= 0.63567E-02                               t=     2535.3
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41739 E=     -119.9656720419 steps=   56 RMS= 0.78701E-02                               t=     2535.3
guidesymcheck> mean and sd:         0.3421309917        0.3063172699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3635264546        2.5708782941       -3.7939320494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41740 E=    -120.316623046930     steps=   94 RMS= 0.61494E-02 Markov E=    -121.136514193549     t=     2535.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41741 E=    -120.245684827332     steps=  147 RMS= 0.77287E-02 Markov E=    -121.136514193549     t=     2535.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41742 E=    -119.695408765912     steps=  170 RMS= 0.79044E-02 Markov E=    -121.136514193549     t=     2535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41743 E=    -121.135970225166     steps=   85 RMS= 0.69138E-02 Markov E=    -121.136514193549     t=     2535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41744 E=    -120.787662655736     steps=  119 RMS= 0.55105E-02 Markov E=    -121.135970225166     t=     2535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41745 E=    -120.679990777075     steps=   71 RMS= 0.77081E-02 Markov E=    -121.135970225166     t=     2535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41746 E=    -120.449255369115     steps=   64 RMS= 0.63735E-02 Markov E=    -121.135970225166     t=     2535.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41747 E=    -121.135738433219     steps=   78 RMS= 0.69436E-02 Markov E=    -121.135970225166     t=     2535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41748 E=    -119.589645942045     steps=  169 RMS= 0.55851E-02 Markov E=    -121.135738433219     t=     2535.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41749 E=    -119.455742190781     steps=  160 RMS= 0.76202E-02 Markov E=    -121.135738433219     t=     2536.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41750 E=    -121.136107557449     steps=  125 RMS= 0.77078E-02 Markov E=    -121.135738433219     t=     2536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41751 E=    -119.646083104885     steps=  116 RMS= 0.61503E-02 Markov E=    -121.136107557449     t=     2536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41752 E=    -120.080898139647     steps=   91 RMS= 0.53559E-02 Markov E=    -121.136107557449     t=     2536.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41753 E=    -121.135798851571     steps=   87 RMS= 0.79970E-02 Markov E=    -121.136107557449     t=     2536.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41754 E=    -118.918796361274     steps=   69 RMS= 0.71831E-02 Markov E=    -121.135798851571     t=     2536.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41755 E=    -120.674052019074     steps=  120 RMS= 0.71761E-02 Markov E=    -121.135798851571     t=     2536.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41756 E=    -120.477299864903     steps=  152 RMS= 0.63802E-02 Markov E=    -121.135798851571     t=     2536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41757 E=    -119.813256621111     steps=   77 RMS= 0.67814E-02 Markov E=    -121.135798851571     t=     2536.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41758 E=    -120.678942469417     steps=  116 RMS= 0.54928E-02 Markov E=    -121.135798851571     t=     2536.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41759 E=    -121.136550995721     steps=  127 RMS= 0.53223E-02 Markov E=    -121.135798851571     t=     2536.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41760 E=    -121.135859960839     steps=  111 RMS= 0.77281E-02 Markov E=    -121.136550995721     t=     2536.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41761 E=    -121.045355461113     steps=  109 RMS= 0.68523E-02 Markov E=    -121.135859960839     t=     2536.7
guidesymopt> initial guidesym value for identity orientation=    -20.14483302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46130647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27526170     iterations=     9 aa     0.554347         1.74963         1.72783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19167940     iterations=     8 aa     -1.05368        -2.04109         1.45983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75429915     iterations=    24 aa     0.480395        -2.28134        0.909809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19175759     iterations=    11 aa    -0.850362        -1.40343       -0.362685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53047987     iterations=     7 aa     -1.20267        -2.20336        -1.49414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53047987     iterations=     6 aa     0.388924         1.29107        -2.02168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96850296     iterations=    12 aa     0.810083         1.18976         2.93112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75429915     iterations=    13 aa      1.11564        0.141401E-01    -1.69909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27526170     iterations=     8 aa     0.747898         1.59715         1.54443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19175759     iterations=     7 aa     0.627801        -1.61546         1.02721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13460126     iterations=     8 aa     -2.19603         1.87754        0.273785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75429915     iterations=     8 aa      1.19013       -0.334411        -2.20005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96850296     iterations=    10 aa     0.196161       -0.966145        -1.30215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39956916     iterations=     7 aa    -0.477331         2.04436       -0.435593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53047987     iterations=    15 aa     -1.19395       -0.507145E-01     1.34489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14121147     iterations=     7 aa     0.767311         1.49812       -0.118678E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58967456     iterations=    19 aa     0.731644E-01    0.803123        0.932359    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43757895     iterations=    12 aa    -0.480424        0.475361         2.67981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75429915     iterations=     9 aa    -0.552187         1.04764         2.01035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27526170     iterations=    12 aa     -1.60403        0.294486       -0.482354    
guidesymopt> BEST orientation guidesym value     -21.46130647     for aa     -1.039500990       -0.1995526605        -1.066798161     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0453555     RMS=    0.6852327516E-02
guidesymcheck> mean and sd:         0.3763708126        0.3578400788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7263062256        1.7263062256       -3.7189910124
guidesymcheck> mean and sd:         0.3953034687        0.4220382408 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.8684896260        2.9607429977       -3.1256524693
      59        2.2005715665        3.9268777922       -3.7189910124
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41762 E=     -120.0019066114 steps=   69 RMS= 0.73970E-02                               t=     2536.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41763 E=     -120.6074185414 steps=   48 RMS= 0.57113E-02                               t=     2536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41764 E=    -120.751232159374     steps=   68 RMS= 0.75919E-02 Markov E=    -121.045355461113     t=     2536.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41765 E=    -120.355645690217     steps=   56 RMS= 0.54792E-02 Markov E=    -121.045355461113     t=     2536.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41766 E=    -121.045850148469     steps=   61 RMS= 0.77013E-02 Markov E=    -121.045355461113     t=     2536.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41767 E=    -119.069042068824     steps=   76 RMS= 0.77599E-02 Markov E=    -121.045850148469     t=     2537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41768 E=    -120.136460155533     steps=  112 RMS= 0.59483E-02 Markov E=    -121.045850148469     t=     2537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41769 E=    -120.524800740506     steps=  111 RMS= 0.64910E-02 Markov E=    -121.045850148469     t=     2537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41770 E=    -120.327452396551     steps=  103 RMS= 0.67473E-02 Markov E=    -121.045850148469     t=     2537.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41771 E=    -121.045934361272     steps=  112 RMS= 0.77498E-02 Markov E=    -121.045850148469     t=     2537.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41772 E=    -120.854075513767     steps=   77 RMS= 0.68387E-02 Markov E=    -121.045934361272     t=     2537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41773 E=    -120.685485452348     steps=   70 RMS= 0.78827E-02 Markov E=    -121.045934361272     t=     2537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41774 E=    -121.113076519120     steps=   77 RMS= 0.54221E-02 Markov E=    -121.045934361272     t=     2537.3
guidesymopt> initial guidesym value for identity orientation=    -20.11693042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34291027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61105008     iterations=    15 aa      2.13047        0.125645        0.975124    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.34291027     iterations=     9 aa      2.15039        -1.48158        -1.40634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97652675     iterations=    11 aa      1.50656         2.77092       -0.511751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16821512     iterations=     7 aa    -0.780185         1.55819         1.25359    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34291027     iterations=    10 aa    -0.365381E-01     2.28948        0.902184    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34291027     iterations=     5 aa    -0.349217         2.31979         1.03487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61105008     iterations=    16 aa    -0.975507        -2.18578        -1.48471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61105008     iterations=    17 aa     -2.26355        -1.70885        -1.80453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39510520     iterations=    22 aa     -2.07487       -0.442591         1.03824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18097628     iterations=     9 aa      1.50981       -0.665670         1.81614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96232453     iterations=     7 aa     -2.26312        0.570882        0.459854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96232453     iterations=    16 aa     0.934547        0.608956         2.35089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09441955     iterations=    13 aa      1.00896         2.15557         1.58115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96232453     iterations=    12 aa     0.788218       -0.349955        0.522507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69301607     iterations=    11 aa    -0.349095         1.00088         1.65327    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33042368     iterations=     7 aa      2.84441        -1.09929        0.145837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69301607     iterations=    25 aa    -0.679985        0.952349         2.15813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61105008     iterations=    23 aa    -0.361530         1.14995       -0.961956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16821512     iterations=     7 aa    -0.532067         1.60559         1.04157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33042368     iterations=     7 aa    -0.180015       -0.348874E-01     2.75991    
guidesymopt> BEST orientation guidesym value     -21.34291027     for aa      2.150385852        -1.481581474        -1.406337048     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1130765     RMS=    0.5422134578E-02
guidesymcheck> mean and sd:         0.4032716515        0.4176121871 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7896757925        1.7896757925       -3.2396935744
      59        2.4186477594        2.4186477594       -3.6821433543
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41775 E=     -119.8605537199 steps=  100 RMS= 0.62471E-02                               t=     2537.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41776 E=     -120.3122512322 steps=   63 RMS= 0.48821E-02                               t=     2537.5
guidesymcheck> mean and sd:         0.3932434099        0.3346396166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5071133615        3.9257611210       -3.5591662861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41777 E=    -119.797016636294     steps=  105 RMS= 0.59694E-02 Markov E=    -121.113076519120     t=     2537.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41778 E=    -121.150697869422     steps=  114 RMS= 0.69143E-02 Markov E=    -121.113076519120     t=     2537.6
guidesymopt> initial guidesym value for identity orientation=    -20.14414813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34270484    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23566858     iterations=    10 aa      2.65735        -1.35405       -0.360590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37505672     iterations=    14 aa     -1.15060        -1.42456        -1.45574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49327228     iterations=    14 aa      2.31887        0.507498        0.876618    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34270484     iterations=    13 aa      1.61606         1.39813       -0.831644E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22729139     iterations=     8 aa    -0.599121         1.23215         1.23767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13285966     iterations=    15 aa     0.393760       -0.794890       -0.754944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20595068     iterations=    11 aa    -0.955290         1.89751        -1.77920    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34270484     iterations=    14 aa     0.432769        -1.16253         2.05197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70118276     iterations=    11 aa      2.33325        -1.52279         1.38770    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34270484     iterations=    15 aa    -0.821506         2.29946         1.21474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13285966     iterations=    15 aa     0.525629         2.48275        -1.02806    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34270484     iterations=    11 aa      2.26883        -1.01775        -1.27771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67079512     iterations=     9 aa     -1.11059        0.400043        0.656207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70118276     iterations=    11 aa      2.77863        -1.04684         1.45428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13285966     iterations=     9 aa     0.967922        0.195379         1.68549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17631115     iterations=    13 aa     0.238058        0.807060        -1.17111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23566858     iterations=    17 aa     0.141995       -0.359012         2.71365    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38704506     iterations=     5 aa    -0.519792        -2.69875        0.301172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21189541     iterations=    10 aa      1.55717        0.608316       -0.749891E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34270484     iterations=     8 aa     0.825945        -1.12819         2.51247    
guidesymopt> BEST orientation guidesym value     -21.34270484     for aa      1.616056477         1.398130141       -0.8316439819E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1506979     RMS=    0.6914283823E-02
guidesymcheck> mean and sd:         0.4022690335        0.3969236808 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.8044854945        1.8044854945       -3.2321110646
      59        2.1139492336        2.1139492336       -3.6637452710
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41779 E=     -119.2761804846 steps=   81 RMS= 0.75248E-02                               t=     2537.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41780 E=     -120.2957399380 steps=   69 RMS= 0.69567E-02                               t=     2537.7
guidesymcheck> mean and sd:         0.3833670034        0.3255438112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5965243123        3.7104735459       -3.5705176465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41781 E=    -120.180158563795     steps=  137 RMS= 0.73280E-02 Markov E=    -121.150697869422     t=     2537.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41782 E=    -121.151251695039     steps=   52 RMS= 0.60988E-02 Markov E=    -121.150697869422     t=     2537.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41783 E=    -120.512330492570     steps=  123 RMS= 0.71401E-02 Markov E=    -121.151251695039     t=     2537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41784 E=    -121.151367071735     steps=   90 RMS= 0.63412E-02 Markov E=    -121.151251695039     t=     2538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41785 E=    -120.988250948868     steps=   79 RMS= 0.79932E-02 Markov E=    -121.151367071735     t=     2538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41786 E=    -119.538155818050     steps=   85 RMS= 0.51921E-02 Markov E=    -121.151367071735     t=     2538.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41787 E=    -120.311957268936     steps=   68 RMS= 0.71395E-02 Markov E=    -121.151367071735     t=     2538.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41788 E=    -119.943364336869     steps=  134 RMS= 0.76901E-02 Markov E=    -121.151367071735     t=     2538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41789 E=    -120.693618810340     steps=   55 RMS= 0.74463E-02 Markov E=    -121.151367071735     t=     2538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41790 E=    -120.433105875548     steps=  130 RMS= 0.75460E-02 Markov E=    -121.151367071735     t=     2538.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41791 E=    -121.234114582120     steps=  113 RMS= 0.54709E-02 Markov E=    -121.151367071735     t=     2538.4
guidesymopt> initial guidesym value for identity orientation=    -20.02598302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.80272113    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.80272113     iterations=    12 aa      1.24243         1.78421        0.190760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27140621     iterations=    10 aa    -0.169625        0.228990E-01    0.892799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59471538     iterations=    16 aa     -2.59792        0.732086        -1.11831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93710999     iterations=    14 aa    -0.977681E-01    -1.04356        -1.87831    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56664634     iterations=    17 aa     -1.01363        0.481674        0.490188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36616230     iterations=     9 aa      1.64849         1.93120         1.31462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17262811     iterations=    12 aa      1.15310         2.59719        0.529358E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93710999     iterations=    20 aa      1.07344         2.44643        -1.23324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14077376     iterations=    16 aa     0.374666        -1.29792        -1.23239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14586778     iterations=    17 aa    -0.107226E-01     1.75413        0.659217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47891442     iterations=     7 aa      1.87608       -0.258476         1.72237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15869645     iterations=    15 aa    -0.523990        -1.89718         1.55605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16933650     iterations=     9 aa     -1.27474        0.944837         1.97599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56664634     iterations=    12 aa     0.843102         1.29015        -2.46334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56664634     iterations=    20 aa      1.08155        -1.74457       -0.373631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47891442     iterations=    22 aa      1.46900         1.19612        -1.75161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56664634     iterations=    10 aa     0.691150        -1.97698       -0.641202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93710999     iterations=     8 aa     -2.30265        -1.00304         1.03873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59471538     iterations=    15 aa     0.109318        0.830949        0.800943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30456230     iterations=    11 aa     0.330297        -2.19181        0.192116    
guidesymopt> BEST orientation guidesym value     -21.80272113     for aa      2.096254783        0.7217416656       -0.5256326882     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2341146     RMS=    0.5470904179E-02
guidesymcheck> mean and sd:         0.3532265478        0.3888977994 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.6050897909        1.6050897909       -3.5653939770
      62        2.2104430132        2.2104430132       -3.4550399080
guidesymcheck> suggest replacing atom       62 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41792 E=     -121.2335731798 steps=   51 RMS= 0.78121E-02                               t=     2538.4
guidesymcheck> suggest replacing atom       16 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41793 E=     -120.8969838962 steps=   90 RMS= 0.77686E-02                               t=     2538.5
guidesymcheck> mean and sd:         0.3295801495        0.3030119990 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41794 E=    -120.898030551556     steps=   88 RMS= 0.52902E-02 Markov E=    -121.234114582120     t=     2538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41795 E=    -120.631700755467     steps=  102 RMS= 0.70481E-02 Markov E=    -121.234114582120     t=     2538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41796 E=    -121.236043161504     steps=   59 RMS= 0.45014E-02 Markov E=    -121.234114582120     t=     2538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41797 E=    -121.017882749056     steps=   71 RMS= 0.76780E-02 Markov E=    -121.236043161504     t=     2538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41798 E=    -119.980832472757     steps=   86 RMS= 0.71905E-02 Markov E=    -121.236043161504     t=     2538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41799 E=    -120.631586584273     steps=  129 RMS= 0.73990E-02 Markov E=    -121.236043161504     t=     2538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41800 E=    -120.105503506868     steps=   95 RMS= 0.77729E-02 Markov E=    -121.236043161504     t=     2538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41801 E=    -121.235541226746     steps=   64 RMS= 0.73514E-02 Markov E=    -121.236043161504     t=     2538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41802 E=    -121.235637060951     steps=   93 RMS= 0.70384E-02 Markov E=    -121.235541226746     t=     2539.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41803 E=    -121.484858244343     steps=   72 RMS= 0.71361E-02 Markov E=    -121.235637060951     t=     2539.0
guidesymopt> initial guidesym value for identity orientation=    -20.35217482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.92433967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59401437     iterations=    16 aa     0.991249         1.08398        -2.57536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41320556     iterations=    24 aa    -0.105376        -2.46342        -2.23395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54338306     iterations=    10 aa    -0.519130E-01   -0.219807         2.37317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98860632     iterations=     9 aa     0.451651       -0.799837       -0.773779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43230024     iterations=    13 aa     0.189099        0.166472         3.23610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54338306     iterations=    11 aa     -2.93511        -1.52351       -0.947781E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.92433967     iterations=    14 aa      1.42326        -2.70161        -1.56191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41257038     iterations=    12 aa     0.909674         1.35295         1.14402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70679966     iterations=    14 aa     -2.35229       -0.688951       -0.505525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43230024     iterations=    15 aa     0.680683E-01   -0.140841       -0.437802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41257038     iterations=     9 aa     -1.64523        0.829058E-01   -0.466051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52937789     iterations=    11 aa     -1.87849        0.392604         1.64568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20331031     iterations=    15 aa      1.33134        0.194892        -2.28829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41257038     iterations=    12 aa    -0.966551         1.84225        -1.91504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43230024     iterations=     7 aa    -0.105897       -0.171666        -2.43842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70679966     iterations=     6 aa    -0.678158        -2.33487        0.422829    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.92433967     iterations=    17 aa      1.60843       -0.819395         3.20600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31857936     iterations=     8 aa      1.14342        0.506130       -0.576327E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52452125     iterations=    11 aa     0.783107       -0.799805        0.174522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50386971     iterations=    13 aa     0.786518        -2.33383       -0.303190    
guidesymopt> BEST orientation guidesym value     -21.92433967     for aa      1.608431562       -0.8193953110         3.206003923     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4848582     RMS=    0.7136127899E-02
guidesymcheck> mean and sd:         0.3062662136        0.2705713795 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3141692324        0.3178911788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9250787632        2.9660909221       -3.3458594486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41804 E=    -121.484694931377     steps=   70 RMS= 0.68694E-02 Markov E=    -121.484858244343     t=     2539.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41805 E=    -121.582118709021     steps=  133 RMS= 0.76214E-02 Markov E=    -121.484694931377     t=     2539.1
guidesymopt> initial guidesym value for identity orientation=    -19.93089745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89942456    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44222768     iterations=    11 aa     -2.18169        0.160470E-01    0.304469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33540540     iterations=    13 aa     -1.92875        0.337559         1.63592    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89942456     iterations=    21 aa     0.816532       -0.417294        0.305058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83086743     iterations=    13 aa      1.20721         1.76726        -2.22709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15365715     iterations=    20 aa     0.153470        -1.45173        0.920132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12016686     iterations=    10 aa     -1.60785        0.452499       -0.640226    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89942456     iterations=    14 aa     -2.28217       -0.959232         1.04519    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89942456     iterations=     9 aa     -2.07263        -1.60896         1.24063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47018461     iterations=     9 aa     0.389994         1.23427        -2.20629    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89942456     iterations=     9 aa     -2.32196       -0.711845        0.959105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95090753     iterations=    13 aa     -1.71546       -0.603717         2.33138    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37008945     iterations=     9 aa     0.527141        -1.14415         2.19046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60329931     iterations=     9 aa      2.75346        -1.16171         1.30506    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37008945     iterations=     9 aa      1.26995         1.74347        0.183874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47018461     iterations=     9 aa      1.44755        -1.57278       -0.218625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12016686     iterations=    23 aa     0.966806        -1.54974        -1.77769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13311856     iterations=    14 aa    -0.113374        0.734268E-01    0.837572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50839198     iterations=    14 aa    -0.177684         1.36294         1.52317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33540540     iterations=    16 aa     -1.43866         1.00955         1.03379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60329931     iterations=     7 aa    -0.874540        -2.14406        0.163147    
guidesymopt> BEST orientation guidesym value     -21.37008945     for aa     0.5271409816        -1.144147241         2.190464154     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5821187     RMS=    0.7621369569E-02
guidesymcheck> mean and sd:         0.3681540214        0.3577064356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.8329935614        1.8329935614       -3.7374999551
guidesymcheck> mean and sd:         0.3813621650        0.4265281306 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      59        1.8329935614        3.6659871228       -3.7374999551
      62        1.9119082437        3.0617619154       -3.2232252447
      16        2.1397984138        3.4342865321       -2.9312499760
guidesymcheck> suggest replacing atom       16 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41806 E=     -120.6359102718 steps=   78 RMS= 0.74825E-02                               t=     2539.2
guidesymcheck> suggest replacing atom       59 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41807 E=     -121.7850707465 steps=   70 RMS= 0.79659E-02                               t=     2539.3
guidesymcheck> new minimum improves the energy from     -121.5821187     to     -121.7850707    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41808 E=    -121.374771940220     steps=   63 RMS= 0.61969E-02 Markov E=    -121.785070746522     t=     2539.3
guidesymopt> initial guidesym value for identity orientation=    -19.96028898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56291627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93504829     iterations=     6 aa      1.75490       -0.213889        0.203192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.56291627     iterations=     8 aa    -0.556794       -0.834389        0.391392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37661240     iterations=     9 aa      1.22024         1.30008        -1.64115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50625151     iterations=    17 aa     0.403152        -2.34789        0.710053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33992472     iterations=    17 aa     -1.82830       -0.857951       -0.669412    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.56291627     iterations=    13 aa     0.292442        -1.15177         1.89674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93032469     iterations=    10 aa     -1.36044        -2.63756         1.42885    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56291627     iterations=     8 aa     0.241215         2.24450        0.786152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95439892     iterations=    11 aa    -0.479869        -1.61060       -0.333462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04970989     iterations=    10 aa     0.150905       -0.785517E-01    0.932527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43078428     iterations=    13 aa     0.849332        -2.02603       -0.596814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93504829     iterations=     7 aa     0.471748         2.45227         2.05191    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.56291627     iterations=    17 aa    -0.396092       -0.941786        0.738843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37661240     iterations=    25 aa      1.11175        -1.23442        0.646923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99759219     iterations=    13 aa      1.97009         1.97646       -0.894254    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.56291627     iterations=    12 aa      2.11286        -1.56772        -1.41132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04970989     iterations=    16 aa     -1.66599         2.46796       -0.727463E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09297057     iterations=    12 aa    -0.262793        -1.96139         1.89474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50625151     iterations=    12 aa     0.213471        0.852836        0.529955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40836173     iterations=     9 aa    -0.835952        -1.75939        0.401852    
guidesymopt> BEST orientation guidesym value     -21.56291627     for aa     0.2924417481        -1.151769336         1.896743537     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7850707     RMS=    0.6196912616E-02
guidesymcheck> mean and sd:         0.3472863551        0.3580792708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7653444742        1.7653444742       -3.6663897361
guidesymcheck> mean and sd:         0.3502333582        0.4006001425 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      62        1.7374705357        2.9369853172       -3.2367944710
      59        1.7653444742        3.5306889484       -3.6663897361
      16        2.0099031914        3.1133747287       -2.6809763133
guidesymcheck> suggest replacing atom       16 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41809 E=     -121.7848828483 steps=   59 RMS= 0.77636E-02                               t=     2539.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41810 E=     -120.3811675772 steps=   54 RMS= 0.71431E-02                               t=     2539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41811 E=    -120.836517581421     steps=  122 RMS= 0.75678E-02 Markov E=    -121.785070746522     t=     2539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41812 E=    -121.043950085206     steps=  120 RMS= 0.60558E-02 Markov E=    -121.785070746522     t=     2539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41813 E=    -121.785515979980     steps=   54 RMS= 0.47930E-02 Markov E=    -121.785070746522     t=     2539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41814 E=    -121.786366176184     steps=   66 RMS= 0.79318E-02 Markov E=    -121.785515979980     t=     2539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41815 E=    -121.785128352160     steps=   71 RMS= 0.73851E-02 Markov E=    -121.786366176184     t=     2539.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41816 E=    -120.274366932402     steps=   62 RMS= 0.73278E-02 Markov E=    -121.785128352160     t=     2539.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41817 E=    -121.303383643786     steps=   78 RMS= 0.67825E-02 Markov E=    -121.785128352160     t=     2539.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41818 E=    -119.772343350727     steps=  129 RMS= 0.75951E-02 Markov E=    -121.785128352160     t=     2539.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41819 E=    -120.337217056658     steps=   77 RMS= 0.63955E-02 Markov E=    -121.785128352160     t=     2539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41820 E=    -121.354684611518     steps=   68 RMS= 0.67920E-02 Markov E=    -121.785128352160     t=     2539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41821 E=    -120.671529427360     steps=  113 RMS= 0.74706E-02 Markov E=    -121.785128352160     t=     2540.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41822 E=    -120.791259286576     steps=   55 RMS= 0.77597E-02 Markov E=    -121.785128352160     t=     2540.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41823 E=    -121.222989088659     steps=   62 RMS= 0.78015E-02 Markov E=    -121.785128352160     t=     2540.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41824 E=    -120.629233943675     steps=   82 RMS= 0.78737E-02 Markov E=    -121.785128352160     t=     2540.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41825 E=    -120.481670310847     steps=  138 RMS= 0.74968E-02 Markov E=    -121.785128352160     t=     2540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41826 E=    -121.160517296257     steps=   62 RMS= 0.60479E-02 Markov E=    -121.785128352160     t=     2540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41827 E=    -121.098589072643     steps=  101 RMS= 0.68502E-02 Markov E=    -121.785128352160     t=     2540.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41828 E=    -121.388636090157     steps=   78 RMS= 0.69700E-02 Markov E=    -121.785128352160     t=     2540.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41829 E=    -121.784576989785     steps=   52 RMS= 0.75319E-02 Markov E=    -121.785128352160     t=     2540.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41830 E=    -120.947811854937     steps=   64 RMS= 0.67104E-02 Markov E=    -121.784576989785     t=     2540.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41831 E=    -121.483865411928     steps=   83 RMS= 0.48347E-02 Markov E=    -121.784576989785     t=     2540.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41832 E=    -121.347437467973     steps=   65 RMS= 0.54593E-02 Markov E=    -121.784576989785     t=     2540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41833 E=    -120.837427649892     steps=  135 RMS= 0.54044E-02 Markov E=    -121.784576989785     t=     2540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41834 E=    -120.206004020073     steps=   57 RMS= 0.65055E-02 Markov E=    -121.784576989785     t=     2540.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41835 E=    -120.409595673673     steps=  140 RMS= 0.55624E-02 Markov E=    -121.784576989785     t=     2540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41836 E=    -121.784704424680     steps=   64 RMS= 0.71939E-02 Markov E=    -121.784576989785     t=     2540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41837 E=    -121.784256406116     steps=   56 RMS= 0.71511E-02 Markov E=    -121.784704424680     t=     2540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41838 E=    -120.742923717936     steps=   70 RMS= 0.77799E-02 Markov E=    -121.784256406116     t=     2540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41839 E=    -120.890658388213     steps=   91 RMS= 0.75462E-02 Markov E=    -121.784256406116     t=     2540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41840 E=    -121.784241375672     steps=   71 RMS= 0.75580E-02 Markov E=    -121.784256406116     t=     2540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41841 E=    -121.303856865786     steps=   63 RMS= 0.59966E-02 Markov E=    -121.784241375672     t=     2540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41842 E=    -119.976568823678     steps=  158 RMS= 0.77283E-02 Markov E=    -121.784241375672     t=     2541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41843 E=    -121.037184363431     steps=   74 RMS= 0.65490E-02 Markov E=    -121.784241375672     t=     2541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41844 E=    -121.441397808829     steps=   86 RMS= 0.73463E-02 Markov E=    -121.784241375672     t=     2541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41845 E=    -120.649073284704     steps=   62 RMS= 0.71631E-02 Markov E=    -121.784241375672     t=     2541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41846 E=    -120.222027231537     steps=  102 RMS= 0.60199E-02 Markov E=    -121.784241375672     t=     2541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41847 E=    -121.786172233113     steps=   64 RMS= 0.69690E-02 Markov E=    -121.784241375672     t=     2541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41848 E=    -119.920802491948     steps=   93 RMS= 0.73740E-02 Markov E=    -121.786172233113     t=     2541.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41849 E=    -121.690334155012     steps=   66 RMS= 0.69431E-02 Markov E=    -121.786172233113     t=     2541.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41850 E=    -120.534817816317     steps=  123 RMS= 0.78164E-02 Markov E=    -121.786172233113     t=     2541.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41851 E=    -120.215839860747     steps=   89 RMS= 0.79004E-02 Markov E=    -121.786172233113     t=     2541.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41852 E=    -121.784429034809     steps=   66 RMS= 0.77349E-02 Markov E=    -121.786172233113     t=     2541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41853 E=    -121.784622324309     steps=   62 RMS= 0.66991E-02 Markov E=    -121.784429034809     t=     2541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41854 E=    -121.783548369280     steps=   73 RMS= 0.77696E-02 Markov E=    -121.784622324309     t=     2541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41855 E=    -120.108460172994     steps=  116 RMS= 0.47240E-02 Markov E=    -121.783548369280     t=     2541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41856 E=    -121.784266356349     steps=   52 RMS= 0.70132E-02 Markov E=    -121.783548369280     t=     2541.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41857 E=    -121.794808191290     steps=   89 RMS= 0.65756E-02 Markov E=    -121.784266356349     t=     2541.7
guidesymopt> initial guidesym value for identity orientation=    -20.01355687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25104290    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90717189     iterations=    13 aa     -2.12986        0.786310        0.361955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90717189     iterations=    15 aa    -0.646007        -1.07640        -2.58047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58683111     iterations=    15 aa     0.716190        0.502811       -0.411275    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90717189     iterations=    14 aa    -0.864218         2.13090       -0.524354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26126091     iterations=    18 aa    -0.283836        0.382825        -2.79085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42647084     iterations=    15 aa     0.169425         1.41357       -0.474717    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01547859     iterations=     9 aa     -2.13616         2.12495        0.944478E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01547859     iterations=    13 aa    -0.959769E-01   -0.134664        -1.89551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52767323     iterations=     8 aa    -0.848728       -0.859354         2.38092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58683111     iterations=    18 aa    -0.915583        -2.10664        0.344143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52767323     iterations=     9 aa      2.25808       -0.226239        0.449209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12554395     iterations=     9 aa      2.52043       -0.461299        0.406000E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52767323     iterations=    14 aa     0.810899E-01    -2.47014        -1.03285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01005817     iterations=     9 aa      1.47621         1.36492         1.60476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58683111     iterations=    12 aa     0.322649        0.826386        0.685996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64680066     iterations=     8 aa      1.16704       -0.682237        -2.79009    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90717189     iterations=     8 aa     -1.86351         1.25580        0.106333    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90717189     iterations=    16 aa     -1.30371       -0.935387        -3.22672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58683111     iterations=    16 aa     -2.43048        0.922987        -1.12135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03406413     iterations=     5 aa     -2.12992        0.698881       -0.498910    
guidesymopt> BEST orientation guidesym value     -20.90717189     for aa     -2.129859168        0.7863097996        0.3619552245     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7948082     RMS=    0.6575569154E-02
guidesymcheck> mean and sd:         0.4462270494        0.3301328792 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4599662787        0.3906382842 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.7265025762        2.1856494852       -3.6747118829
      10        1.9938115792        3.2033032194       -3.1094246431
guidesymcheck> suggest replacing atom       10 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41858 E=     -120.9286581219 steps=   63 RMS= 0.65802E-02                               t=     2541.8
guidesymcheck> suggest replacing atom       17 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41859 E=     -121.1736517740 steps=   54 RMS= 0.55986E-02                               t=     2541.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41860 E=    -120.624433204045     steps=   82 RMS= 0.60124E-02 Markov E=    -121.794808191290     t=     2541.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41861 E=    -120.044944942360     steps=  126 RMS= 0.69644E-02 Markov E=    -121.794808191290     t=     2541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41862 E=    -121.795381352949     steps=   64 RMS= 0.70679E-02 Markov E=    -121.794808191290     t=     2542.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41863 E=    -121.130131699569     steps=   67 RMS= 0.63303E-02 Markov E=    -121.795381352949     t=     2542.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41864 E=    -120.361796523113     steps=   98 RMS= 0.66947E-02 Markov E=    -121.795381352949     t=     2542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41865 E=    -119.861268865817     steps=   95 RMS= 0.78061E-02 Markov E=    -121.795381352949     t=     2542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41866 E=    -121.796006500146     steps=   61 RMS= 0.59651E-02 Markov E=    -121.795381352949     t=     2542.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41867 E=    -121.347230634063     steps=   76 RMS= 0.75937E-02 Markov E=    -121.796006500146     t=     2542.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41868 E=    -121.012564449730     steps=   80 RMS= 0.79592E-02 Markov E=    -121.796006500146     t=     2542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41869 E=    -120.540299250128     steps=  119 RMS= 0.76039E-02 Markov E=    -121.796006500146     t=     2542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41870 E=    -121.796015965559     steps=   92 RMS= 0.74512E-02 Markov E=    -121.796006500146     t=     2542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41871 E=    -121.198942088413     steps=   47 RMS= 0.63837E-02 Markov E=    -121.796015965559     t=     2542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41872 E=    -121.684563392180     steps=   59 RMS= 0.77399E-02 Markov E=    -121.796015965559     t=     2542.4
guidesymopt> initial guidesym value for identity orientation=    -20.02812594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24186129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92763507     iterations=     9 aa     -1.54905        -2.38592        0.380786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93299840     iterations=    11 aa     -1.39981         1.23017       -0.967234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87714645     iterations=    11 aa     -1.05887        0.629443         1.98186    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24186129     iterations=     8 aa     -1.20787         1.89184       -0.325033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21548335     iterations=    18 aa     -2.99453         1.15835         1.55056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28337794     iterations=    15 aa    -0.449697         1.45703       -0.390583E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21548335     iterations=    12 aa    -0.769126       -0.621829       -0.114186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93299840     iterations=    14 aa    -0.434910        -2.24252         1.87357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57019191     iterations=    11 aa     0.765472        -2.19036       -0.844298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52113877     iterations=     9 aa     0.548229        0.611702       -0.293491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57019191     iterations=    13 aa    -0.903885        0.327700        0.207133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28002889     iterations=     7 aa     -2.35189        -2.07646       -0.188542    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86698749     iterations=    13 aa      1.83027        0.538250         1.47790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28002889     iterations=    18 aa      2.92501        0.994096        0.170455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52113877     iterations=    12 aa     0.851075E-01    0.844037        0.894215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21548335     iterations=    10 aa     -1.12062        0.526126        -2.12526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08716068     iterations=    16 aa      1.68905        0.699474        0.487583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28337794     iterations=    12 aa      1.90282       -0.273681         1.65750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08716068     iterations=     8 aa      1.03684         1.75432         1.34813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31037603     iterations=    10 aa      1.07555         1.19303        -1.45697    
guidesymopt> BEST orientation guidesym value     -21.24186129     for aa     -1.207873035         1.891843757       -0.3250329390     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6845634     RMS=    0.7739883820E-02
guidesymcheck> mean and sd:         0.4039798808        0.3552652612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.6168457735        1.6168457735       -3.7542416472
guidesymcheck> mean and sd:         0.3992650547        0.3688187131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.0327396972        3.2772882211       -3.0511809275
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41873 E=    -121.796639608109     steps=   72 RMS= 0.57531E-02 Markov E=    -121.684563392180     t=     2542.5
guidesymopt> initial guidesym value for identity orientation=    -20.14830176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32696044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19152468     iterations=    14 aa     -3.25178        0.822278        0.292740    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32696044     iterations=     8 aa      1.05076        0.314721         1.82655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57614835     iterations=    14 aa     -1.85308         2.57051        -1.31580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36804480     iterations=    18 aa     0.770288         1.32571        -1.13597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36804480     iterations=    12 aa    -0.109639        -1.72089       -0.349620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66552245     iterations=     5 aa    -0.941755        0.804530E-01    0.723596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66552245     iterations=    12 aa      2.15612         1.11756        0.984814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12277813     iterations=    10 aa    -0.315159       -0.977733        0.965038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66552245     iterations=    12 aa      1.28753        -1.87385       -0.535055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66552245     iterations=    11 aa    -0.800003        -2.56163        -1.31430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79728885     iterations=    12 aa      2.58430       -0.683108        0.790724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12924814     iterations=     8 aa    -0.432150         1.83294        -2.18767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36818974     iterations=    12 aa    -0.130803       -0.445998E-01     2.17299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66552245     iterations=    12 aa      2.11187       -0.698207        0.172226    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32696044     iterations=     9 aa     0.932856         1.03605         2.76236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66552245     iterations=    10 aa      2.22034       -0.321529        0.363401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66552245     iterations=     7 aa    -0.671036        -1.19514         2.75514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93667656     iterations=    10 aa     0.521323         2.46376        -2.08737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38659891     iterations=    16 aa    -0.838446         1.26380        0.459287    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32696044     iterations=    25 aa      2.26778         1.88665        -1.46675    
guidesymopt> BEST orientation guidesym value     -21.32696044     for aa      1.050755417        0.3147211559         1.826551178     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7966396     RMS=    0.5753103190E-02
guidesymcheck> mean and sd:         0.4006744507        0.3381198581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7564750195        1.7564750195       -3.1154319251
guidesymcheck> mean and sd:         0.4014860039        0.3338067479 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5321450888        1.7508107542       -3.7848310200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41874 E=    -121.784249331157     steps=  118 RMS= 0.67912E-02 Markov E=    -121.796639608109     t=     2542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41875 E=    -119.468606401455     steps=  105 RMS= 0.64379E-02 Markov E=    -121.796639608109     t=     2542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41876 E=    -121.499978184621     steps=  106 RMS= 0.69261E-02 Markov E=    -121.796639608109     t=     2542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41877 E=    -121.714874016350     steps=   98 RMS= 0.78446E-02 Markov E=    -121.796639608109     t=     2542.8
guidesymopt> initial guidesym value for identity orientation=    -19.94460530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03842350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59525779     iterations=    10 aa      1.89821       -0.981038        0.210442    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74973476     iterations=    23 aa     0.810794         1.29728        -2.95866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59525779     iterations=     7 aa     0.106663         1.18364        -1.81025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74973476     iterations=    11 aa    -0.544085        -2.55679        -1.30465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27885796     iterations=    12 aa    -0.173538         1.36807         1.50299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25673829     iterations=    25 aa    -0.178422        0.437990        -3.05274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62010773     iterations=     8 aa     0.985961E-01    0.801761        0.844286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27885796     iterations=     7 aa     0.324898         1.23084        0.852612    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03842350     iterations=    31 aa     -1.84485         1.26170        0.131037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27885796     iterations=     9 aa     0.167963         1.28989         1.07270    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10796616     iterations=    19 aa      2.24602        0.207656       -0.772438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12619695     iterations=     8 aa     0.939425         1.33775         1.30934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88958566     iterations=     5 aa    -0.993161         1.09639       -0.144173    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10796616     iterations=    10 aa      2.24553        0.209722       -0.771451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62010773     iterations=    12 aa     0.671432        0.443663       -0.793451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15251885     iterations=     8 aa     0.336069E-01    0.146318        -2.23637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74973476     iterations=     9 aa    -0.893717        0.326082        0.189051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03842350     iterations=    17 aa    -0.449029        -1.08355        -2.27093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14090079     iterations=     8 aa    -0.633570         1.98105        -1.54227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74973476     iterations=    13 aa     0.878650         1.29611        -3.01428    
guidesymopt> BEST orientation guidesym value     -21.10796616     for aa      2.246023545        0.2076560561       -0.7724382721     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7148740     RMS=    0.7844611056E-02
guidesymcheck> mean and sd:         0.4103165191        0.3647753575 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.5906417330        1.5906417330       -3.1456285563
      16        1.7360884517        1.7360884517       -3.2238411569
guidesymcheck> suggest replacing atom       16 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41878 E=     -121.2410513837 steps=  106 RMS= 0.68376E-02                               t=     2542.9
guidesymcheck> suggest replacing atom       11 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41879 E=     -120.2228206970 steps=   98 RMS= 0.78029E-02                               t=     2542.9
guidesymcheck> mean and sd:         0.3890833462        0.2998768302 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      62        1.3312355954        1.3502760242       -3.1335935104
      59        1.3373403656        2.6746807311       -3.2578012826
      16        1.3698545960        3.1059430477       -3.2602257711
guidesymcheck> suggest replacing atom       16 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41880 E=     -120.2442562556 steps=   56 RMS= 0.71121E-02                               t=     2543.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41881 E=     -121.4318881180 steps=   86 RMS= 0.61567E-02                               t=     2543.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41882 E=    -120.839781882770     steps=   88 RMS= 0.78021E-02 Markov E=    -121.714874016350     t=     2543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41883 E=    -120.518158223767     steps=   74 RMS= 0.75381E-02 Markov E=    -121.714874016350     t=     2543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41884 E=    -120.885949615532     steps=   70 RMS= 0.65635E-02 Markov E=    -121.714874016350     t=     2543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41885 E=    -121.050123305459     steps=   66 RMS= 0.66430E-02 Markov E=    -121.714874016350     t=     2543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41886 E=    -120.804397363327     steps=   90 RMS= 0.55378E-02 Markov E=    -121.714874016350     t=     2543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41887 E=    -120.493282952328     steps=  139 RMS= 0.74659E-02 Markov E=    -121.714874016350     t=     2543.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41888 E=    -120.151572955087     steps=  205 RMS= 0.65082E-02 Markov E=    -121.714874016350     t=     2543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41889 E=    -121.726302713477     steps=   67 RMS= 0.65917E-02 Markov E=    -121.714874016350     t=     2543.5
guidesymopt> initial guidesym value for identity orientation=    -19.80990574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11437319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45804295     iterations=    11 aa      1.00631        0.752685         2.26729    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62313633     iterations=    10 aa     0.918558         1.22816        -1.33498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94427337     iterations=    10 aa    -0.618417       -0.214926E-01    0.660225    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.50132896     iterations=    15 aa     0.206220        -1.14179         1.74699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88037534     iterations=    13 aa     -1.14915        -1.16829       -0.772132    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.50132896     iterations=    14 aa    -0.726284       -0.687819       -0.458395E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.50132896     iterations=    13 aa      2.17950        0.428788       -0.674277    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50132896     iterations=    21 aa      1.11855        -1.05122         2.80759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36345786     iterations=    12 aa      2.28690        0.257541        0.670166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06537648     iterations=     6 aa    -0.989109       -0.954763        -2.40082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36345786     iterations=    17 aa    -0.153280         1.05051        -1.68420    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.50132896     iterations=    20 aa      1.42698         1.59770        0.684739E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50432935     iterations=    26 aa     -2.52048       -0.334994       -0.802393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62313633     iterations=     9 aa      1.47258        -1.15889         1.04617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40684399     iterations=    10 aa     -2.02858       -0.369054       -0.837481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45804295     iterations=    14 aa    -0.636326        -1.20878        -2.56673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01981753     iterations=    18 aa     0.237234        -1.18174        -1.97788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50432935     iterations=    16 aa     0.715865        0.373586        -1.03193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21377175     iterations=    10 aa     -1.68389        0.760715       -0.411258    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.50132896     iterations=    15 aa     -1.11716        0.671250E-01    -1.52959    
guidesymopt> BEST orientation guidesym value     -21.50132896     for aa      2.179500341        0.4287880395       -0.6742774364     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.7263027     RMS=    0.6591747234E-02
guidesymcheck> mean and sd:         0.3432659751        0.3717173128 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.8385315611        1.8385315611       -3.6381769629
      16        1.8396344993        1.8396344993       -3.2417355885
guidesymcheck> suggest replacing atom       16 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41890 E=     -120.4876646052 steps=   68 RMS= 0.37760E-02                               t=     2543.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41891 E=     -121.7265433104 steps=   35 RMS= 0.62009E-02                               t=     2543.6
guidesymcheck> mean and sd:         0.3517090203        0.3666995731 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.4664785934        3.3061130927       -3.2415900189
      59        1.8385315611        3.6770631221       -3.6403188508
guidesymcheck> suggest replacing atom       59 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41892 E=     -121.0662611223 steps=   86 RMS= 0.51075E-02                               t=     2543.6
guidesymcheck> suggest replacing atom       16 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41893 E=     -121.7266981382 steps=   54 RMS= 0.40028E-02                               t=     2543.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41894 E=    -121.145649794726     steps=   77 RMS= 0.77982E-02 Markov E=    -121.726302713477     t=     2543.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41895 E=    -121.690624289087     steps=   67 RMS= 0.61847E-02 Markov E=    -121.726302713477     t=     2543.7
guidesymopt> initial guidesym value for identity orientation=    -19.97437335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89100311    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49947213     iterations=     8 aa      2.30472       -0.111171       -0.925694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06690237     iterations=    10 aa      2.60089        0.586966         1.43394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52335106     iterations=    15 aa    -0.555978        -1.70214       -0.734253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89100311     iterations=    14 aa     0.333008         2.44791       -0.993546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97882486     iterations=     8 aa      1.88169       -0.875052         1.97375    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.49947213     iterations=    16 aa      2.09804        0.657809       -0.550296    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49947213     iterations=    14 aa      2.15849        -1.47232        -1.39401    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.49947213     iterations=    24 aa      1.09280         1.86481        0.299738    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.49947213     iterations=    11 aa     -1.72801         2.06314         1.45670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52335106     iterations=    16 aa    -0.640308         1.27253        0.460650    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.49947213     iterations=     6 aa    -0.539260       -0.845532        0.403675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89100311     iterations=    10 aa    -0.276055        -1.06043        -2.04322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53153565     iterations=    10 aa     0.453123        0.719770        0.237469    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.49947213     iterations=    27 aa      2.32222       -0.305965        -1.00743    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.49947213     iterations=    17 aa      1.41491         1.61529        0.802253E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06690237     iterations=     7 aa      1.03576        0.771263        -2.27882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10628009     iterations=     6 aa    -0.445446        -3.00882       -0.165692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27840375     iterations=    10 aa      1.14307        0.478169       -0.750847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89100311     iterations=     7 aa     0.178304         2.43590       -0.940469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19545819     iterations=    10 aa      2.62824        0.978549       -0.598613E-01
guidesymopt> BEST orientation guidesym value     -21.49947213     for aa      2.304722087       -0.1111711878       -0.9256935345     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.6906243     RMS=    0.6184700435E-02
guidesymcheck> mean and sd:         0.3630727393        0.3806518089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7108710536        1.7108710536       -3.3193777779
guidesymcheck> mean and sd:         0.3479715218        0.3377521266 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.3811644104        1.3951738909       -3.2544153124
      59        1.4627469799        2.9254939598       -3.5971244880
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41896 E=     -120.9113288689 steps=   75 RMS= 0.59226E-02                               t=     2543.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41897 E=     -121.4582106406 steps=   57 RMS= 0.52953E-02                               t=     2543.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41898 E=    -121.458312740729     steps=   61 RMS= 0.53331E-02 Markov E=    -121.690624289087     t=     2543.9
guidesymopt> initial guidesym value for identity orientation=    -20.34879204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41087909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13138449     iterations=    13 aa     -1.37921         1.76876       -0.209559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05161045     iterations=     8 aa      1.35360        -1.20735       -0.662518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41653345     iterations=    11 aa     0.290696         1.56670         2.85804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36747567     iterations=    13 aa     -1.57370         2.94153        0.151162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22397068     iterations=     7 aa      1.14641         1.64255         1.19614    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05161045     iterations=     9 aa      1.35900        -1.19962       -0.655209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26587986     iterations=    12 aa     0.647304        -1.19300         1.09110    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13138449     iterations=    18 aa    -0.941057        -1.03081        -2.86320    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40773810     iterations=    11 aa     -1.05712       -0.203000        -1.07670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13138449     iterations=     8 aa     0.960993       -0.875795E-01     1.15811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13138449     iterations=    11 aa     -2.19217        -1.45771         1.23704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52155747     iterations=    15 aa      1.00833         1.20321        -1.43824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74869931     iterations=    16 aa      2.19941        0.816132        0.915860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13138449     iterations=    13 aa      2.52784         1.70367        -1.43482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18287200     iterations=    12 aa    -0.383696         1.58310        -1.11123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24621235     iterations=     7 aa      1.03870         1.22600       -0.842419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14672762     iterations=     8 aa     -1.03748        0.690657E-01   -0.211558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13138449     iterations=    14 aa     -1.42775         1.72687       -0.178635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25108155     iterations=     8 aa      2.12944        0.423612        -1.73830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19843664     iterations=     9 aa     0.276537       -0.657028        -1.57849    
guidesymopt> BEST orientation guidesym value     -21.40773810     for aa     -1.057119749       -0.2030004935        -1.076695071     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4583127     RMS=    0.5333100778E-02
guidesymcheck> mean and sd:         0.3634605478        0.3208402479 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8161544556        1.8161544556       -3.1413443694
guidesymcheck> mean and sd:         0.3837021232        0.3635520583 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.6008392479        1.9830857996       -3.4819756471
      59        1.6103698485        2.1528848372       -3.4757007253
guidesymcheck> suggest replacing atom       59 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41899 E=     -121.4575265795 steps=   42 RMS= 0.64964E-02                               t=     2543.9
guidesymcheck> suggest replacing atom       10 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41900 E=     -119.7457436449 steps=   57 RMS= 0.73221E-02                               t=     2544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41901 E=    -120.120741259965     steps=  127 RMS= 0.66209E-02 Markov E=    -121.458312740729     t=     2544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41902 E=    -121.322910512758     steps=   68 RMS= 0.46651E-02 Markov E=    -121.458312740729     t=     2544.1
guidesymopt> initial guidesym value for identity orientation=    -20.31698924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85685550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72057961     iterations=    14 aa      2.17607       -0.441001        0.331665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22305800     iterations=     8 aa     -1.83511        -2.15069        0.191430    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85685550     iterations=     8 aa     0.331831E-01    0.907797         1.27809    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85685550     iterations=    14 aa     0.471834        -2.43793        0.879053    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92218107     iterations=    25 aa     -2.33490        0.817849E-01    0.684678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24748882     iterations=    10 aa    -0.844732       -0.662558         1.10734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22305800     iterations=    15 aa    -0.948646        -2.72257        0.344553    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57341908     iterations=    15 aa     -1.21792        0.331973        0.994903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42077649     iterations=     9 aa     -3.06746       -0.512286        0.222057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85685550     iterations=    15 aa      1.00213       -0.310829        -2.13863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31779972     iterations=    10 aa     -1.29163       -0.447993        0.503803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31779972     iterations=     8 aa     -1.14380        0.888432        -1.15939    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.57719722     iterations=    17 aa      2.24643        0.219790       -0.766772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27226108     iterations=     8 aa    -0.596108       -0.853280E-01    0.758314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92218107     iterations=    10 aa     -2.27446        0.363267        0.560882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92218107     iterations=    12 aa    -0.734982         2.19148       -0.594521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27186023     iterations=     8 aa      2.11896        0.452010       -0.466690E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66848423     iterations=    12 aa    -0.635583         1.28223        0.476416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31779972     iterations=    16 aa      1.32739         1.40961         1.09023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42077649     iterations=     8 aa    -0.170458       -0.104549        -2.69613    
guidesymopt> BEST orientation guidesym value     -21.57719722     for aa      2.246428276        0.2197903710       -0.7667718750     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3229105     RMS=    0.4665136679E-02
guidesymcheck> mean and sd:         0.3399191432        0.3431042053 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4621161084        1.4621161084       -3.6304820322
      16        1.6299917979        1.6299917979       -3.3828060823
guidesymcheck> suggest replacing atom       16 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41903 E=     -119.9293513672 steps=   81 RMS= 0.73451E-02                               t=     2544.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41904 E=     -120.4131863598 steps=   72 RMS= 0.77283E-02                               t=     2544.2
guidesymcheck> mean and sd:         0.3576034702        0.4115941816 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.6784892941        3.3084810920       -3.3883649100
      10        2.5082676393        2.8850687629       -3.6713497855
guidesymcheck> suggest replacing atom       10 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41905 E=     -120.4890911472 steps=   73 RMS= 0.72161E-02                               t=     2544.3
guidesymcheck> suggest replacing atom       16 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41906 E=     -121.0436829464 steps=   69 RMS= 0.58981E-02                               t=     2544.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41907 E=    -121.239315738401     steps=  124 RMS= 0.77650E-02 Markov E=    -121.322910512758     t=     2544.4
guidesymopt> initial guidesym value for identity orientation=    -20.26743802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.75767393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52111497     iterations=    12 aa     0.827542        -1.97563       -0.169374    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45245710     iterations=     7 aa     0.954389       -0.819058       -0.165257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.75767393     iterations=    14 aa      2.23921        0.254663       -0.735546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27027926     iterations=    12 aa     0.760309         1.62644         1.41757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99087377     iterations=    25 aa     -1.79102        -2.28307         1.39437    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.75767393     iterations=     8 aa      2.32765       -0.467724        -1.04822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99087377     iterations=     9 aa     -1.34336         1.80424       -0.189992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69677680     iterations=     9 aa    -0.339580        0.986585        -1.39710    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.75767393     iterations=    10 aa    -0.982357       -0.285035       -0.885212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44205066     iterations=    15 aa     -2.47755         2.07360        0.454637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99087377     iterations=    12 aa      2.31872         1.82652        -1.40836    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.75767393     iterations=    14 aa      2.22920        -1.22534        -1.30492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99087377     iterations=     8 aa    -0.892161         2.09903       -0.442738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39662422     iterations=    20 aa     -1.68672        0.632443         2.23665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99087377     iterations=    18 aa     -2.34397        0.156582        0.719797    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.75767393     iterations=    20 aa     -1.12724        0.556551        -2.20088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76047266     iterations=    11 aa     -2.61409       -0.119295       -0.832148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44205066     iterations=     9 aa     0.144365       -0.416782         2.85007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76047266     iterations=     9 aa     0.354632        0.636494        0.581716E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44205066     iterations=    10 aa    -0.287419       -0.102802       -0.238661    
guidesymopt> BEST orientation guidesym value     -21.75767393     for aa      2.239206877        0.2546625786       -0.7355461623     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2393157     RMS=    0.7765048608E-02
guidesymcheck> mean and sd:         0.3134911498        0.3086447688 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.3083246066        1.3083246066       -3.3762352517
      59        1.3337959231        1.3337959231       -3.1219686996
guidesymcheck> suggest replacing atom       59 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41908 E=     -120.8642855930 steps=   48 RMS= 0.49077E-02                               t=     2544.4
guidesymcheck> suggest replacing atom       16 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41909 E=     -121.2391349780 steps=   68 RMS= 0.62725E-02                               t=     2544.5
guidesymcheck> mean and sd:         0.3057476733        0.2691216600 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41910 E=    -121.239420422912     steps=   60 RMS= 0.68682E-02 Markov E=    -121.239315738401     t=     2544.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41911 E=    -121.107941625743     steps=   70 RMS= 0.65636E-02 Markov E=    -121.239420422912     t=     2544.6
guidesymopt> initial guidesym value for identity orientation=    -20.04094371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49992734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75717326     iterations=    14 aa    -0.532627        -1.03305        -2.45841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75717326     iterations=    17 aa     -2.32664        0.332753        0.580508    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54947230     iterations=    18 aa    -0.266948         1.07100        -1.56778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24786137     iterations=    11 aa      1.33267        0.324421        0.446198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49798905     iterations=    20 aa    -0.783287        -2.24576        0.156446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12638116     iterations=    14 aa     -1.69350        0.616120         2.26562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22297712     iterations=     7 aa    -0.955766        -2.46712         1.45764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18148220     iterations=    16 aa     0.739488       -0.515567        -1.69598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54947230     iterations=     6 aa    -0.385873        0.996733        -1.34364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75717326     iterations=    15 aa     0.223664       -0.888406        -1.14955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01224016     iterations=     8 aa     -1.58506        0.905871        -1.65337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75717326     iterations=    11 aa     0.931095        0.726532         2.51643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23974722     iterations=    11 aa     -1.48384         1.20702       -0.768861E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24786137     iterations=    16 aa    -0.924164        -1.89481         1.54796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16869325     iterations=     8 aa     -1.27354         2.74696        0.382470E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22330257     iterations=     8 aa     -1.05621        0.359875         1.13045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41722259     iterations=    12 aa     -1.50399        -2.13708        -1.48061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20633075     iterations=    13 aa     -2.17829         2.42659       -0.376388E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49992734     iterations=    13 aa     0.720809        -1.13179         2.43141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75717326     iterations=    11 aa      2.61291         1.66464        -1.36375    
guidesymopt> BEST orientation guidesym value     -21.49992734     for aa      2.252066618        0.1958396186       -0.7750218488     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1079416     RMS=    0.6563647881E-02
guidesymcheck> mean and sd:         0.3353656253        0.3109267783 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3773732501        1.3773732501       -3.0375565768
guidesymcheck> mean and sd:         0.3486960124        0.3211958540 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41912 E=    -120.898682321880     steps=   81 RMS= 0.66276E-02 Markov E=    -121.107941625743     t=     2544.6
guidesymopt> initial guidesym value for identity orientation=    -20.14120660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56831532    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61019127     iterations=    18 aa     0.872478        0.998292E-01    -1.75215    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61019127     iterations=    18 aa      2.01118        -1.90382         1.08144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54551266     iterations=    27 aa    -0.794504        -1.77472        0.468798    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27551128     iterations=    13 aa      1.82368        -2.15850        -1.53056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87254117     iterations=     8 aa      1.18514         2.40373        -1.20723    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27551128     iterations=    11 aa     -1.08574       -0.342114E-01    -1.35662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61019127     iterations=     9 aa     0.601104E-01    0.785933        0.861306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54551266     iterations=     8 aa      1.73207        -1.84197         1.77569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61019127     iterations=     8 aa     0.331871        0.687421        0.152170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61019127     iterations=     9 aa     0.693590        0.393179       -0.997322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61019127     iterations=    18 aa    -0.780553        0.699865         2.56232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87254117     iterations=    12 aa     0.939273       -0.268099E-02     1.30006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09827047     iterations=    10 aa      2.06289       -0.554513       -0.363868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19055845     iterations=    15 aa     -1.70636       -0.929218        0.798878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63166994     iterations=    10 aa     0.829768E-01     1.13528        -1.57998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56188417     iterations=    22 aa     0.279811        -1.09050       -0.927995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39504492     iterations=    13 aa     0.229499         1.68455       -0.228766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67048466     iterations=     9 aa     0.639207         1.33428        -1.00862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19055845     iterations=     9 aa      1.12316       -0.695006       -0.799530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67048466     iterations=    27 aa    -0.815134        -1.63950       -0.906719    
guidesymopt> BEST orientation guidesym value     -21.27551128     for aa     -1.085741671       -0.3421141385E-01    -1.356622509     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8986823     RMS=    0.6627614529E-02
guidesymcheck> mean and sd:         0.4035997430        0.4130532794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.5432175577        2.5432175577       -3.0010584450
guidesymcheck> mean and sd:         0.4122106656        0.4466825902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.7516091428        5.2948267005       -3.0010584450
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41913 E=    -120.949531129675     steps=   61 RMS= 0.77400E-02 Markov E=    -120.898682321880     t=     2544.7
guidesymopt> initial guidesym value for identity orientation=    -20.14143195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99755337    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99755337     iterations=    17 aa     0.344100       -0.840581       -0.868563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99755337     iterations=     7 aa     0.295756         2.46127       -0.961972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55590818     iterations=    10 aa      1.18271        0.429670       -0.778535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61301330     iterations=     6 aa    -0.988889       -0.509425         1.75332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58072530     iterations=    12 aa     -1.96728        0.242912         1.94503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65592595     iterations=    11 aa      1.82623       -0.764258         1.41897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33996024     iterations=    19 aa    -0.147860       -0.243612         1.32746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19429146     iterations=     5 aa      1.36840       -0.996539       -0.307905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62683100     iterations=    18 aa     -1.27360        -2.22324        -1.38915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31389831     iterations=     8 aa      2.40071         1.92863       -0.188273    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99755337     iterations=    10 aa     0.606698         2.46450        -1.05899    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99755337     iterations=    12 aa    -0.431024         2.32485       -0.689614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20583998     iterations=    11 aa      2.61591        0.116224         1.78129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15973809     iterations=    10 aa    -0.484842         1.83326        -2.00970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12520254     iterations=    15 aa      2.23175        0.855976        -1.01388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65592595     iterations=    13 aa     -1.45710        -1.33284        -1.40680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71352759     iterations=    12 aa     -2.48195       -0.523694       -0.756656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17147232     iterations=    13 aa      2.21809       -0.147196       -0.334261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62683100     iterations=    19 aa      2.01390       -0.777322        0.453802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34202976     iterations=    15 aa     0.295072E-01    0.116336        -1.33138    
guidesymopt> BEST orientation guidesym value     -20.99755337     for aa     0.8937649033E-01   -0.9588704520        -1.415193069     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9495311     RMS=    0.7740033623E-02
guidesymcheck> mean and sd:         0.4547104583        0.4095944206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.4370074037        2.4370074037       -2.9766873766
guidesymcheck> mean and sd:         0.4322144232        0.3151288299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3893574011        2.8864715663       -3.3281696607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41914 E=    -120.934837701889     steps=   69 RMS= 0.76161E-02 Markov E=    -120.949531129675     t=     2544.8
guidesymopt> initial guidesym value for identity orientation=    -20.08010958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31766096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99010909     iterations=     7 aa      2.17804        0.400246       -0.666878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59999375     iterations=    12 aa     -2.29525       -0.561620        -1.97947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08057746     iterations=     8 aa     -1.42978        0.612893       -0.664053    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10227194     iterations=    10 aa     -2.42322       -0.346536        0.891841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59999375     iterations=    23 aa     -1.39826        -1.39770        -1.37652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08057746     iterations=     8 aa     -1.50956        0.200243       -0.230247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39614744     iterations=    10 aa     0.570320        -1.37510        -1.73904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64021233     iterations=    10 aa    -0.637396        0.748885       -0.703518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14765634     iterations=    12 aa    -0.530548        0.413867E-01    -1.83957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17071317     iterations=     6 aa    -0.617055       -0.311560        -1.46698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64021233     iterations=     7 aa    -0.341054E-01    -2.46629        -1.14672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59999375     iterations=    12 aa    -0.524126        -1.72270       -0.709778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99010909     iterations=     7 aa     0.335160        -1.16711         1.95837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39614744     iterations=    10 aa     0.560071        -1.38371        -1.75266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01140670     iterations=    12 aa    -0.421407         1.42023        -1.28063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00214161     iterations=    10 aa     0.524812         1.97709        -2.08529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99010909     iterations=    13 aa    -0.584001       -0.824571        0.352085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99010909     iterations=    12 aa     0.467243E-01     2.28144        0.888974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22122388     iterations=     9 aa     0.348777        -2.13956       -0.276482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64021233     iterations=    16 aa      1.94310       -0.989333        0.142124E-01
guidesymopt> BEST orientation guidesym value     -21.10227194     for aa     -2.423219871       -0.3465355035        0.8918409591     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9348377     RMS=    0.7616109232E-02
guidesymcheck> mean and sd:         0.4164336653        0.3036127091 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4291163319        0.3425858022 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9205063594        2.3982036408       -3.0852004122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41915 E=    -120.631185007314     steps=   59 RMS= 0.71038E-02 Markov E=    -120.934837701889     t=     2544.9
guidesymopt> initial guidesym value for identity orientation=    -20.13169880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25096142    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12379337     iterations=    21 aa     -2.35934        -1.03322         1.08962    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12379337     iterations=    10 aa     -1.64567         1.56910       -0.252875E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04244319     iterations=    17 aa    -0.979408       -0.312197       -0.822653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72461115     iterations=     9 aa    -0.173505        0.982511         1.37456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67697857     iterations=    14 aa      2.24856       -0.189387        0.525682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04244319     iterations=     8 aa     0.269526        -1.15342         1.88065    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72461115     iterations=    10 aa      1.44167        -2.10022         1.15278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72461115     iterations=    13 aa     0.268770        0.884374        0.508678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66327239     iterations=    17 aa      2.18095        0.481376         1.07045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94065997     iterations=     9 aa     0.872795        0.772106        0.716667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21530892     iterations=    13 aa    -0.814089        0.111587E-01   -0.184751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67697857     iterations=     8 aa    -0.526009        0.808596       -0.797446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04244319     iterations=    16 aa     0.725243        -1.14700         2.44876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66892644     iterations=    15 aa    -0.995319       -0.158231         1.66864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21359098     iterations=    17 aa     0.606405        -1.33142        0.807147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30206154     iterations=    10 aa    -0.783141         1.59407        -1.69758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66892644     iterations=    17 aa    -0.993658       -0.146036         1.64729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25096142     iterations=    11 aa     -2.34096       -0.328017       -0.684596E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04244319     iterations=    13 aa      1.98760        -1.83592        -1.46785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67697857     iterations=    22 aa    -0.983827       -0.555639         1.96611    
guidesymopt> BEST orientation guidesym value     -21.12379337     for aa     -1.645672448         1.569095895       -0.2528747803E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6311850     RMS=    0.7103820055E-02
guidesymcheck> mean and sd:         0.4253957510        0.2937499193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4489799735        1.4489799735       -3.2980615824
guidesymcheck> mean and sd:         0.4392246869        0.3345977197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8567030148        2.1728027599       -3.1735219388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41916 E=    -120.564903863207     steps=   88 RMS= 0.78097E-02 Markov E=    -120.631185007314     t=     2544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41917 E=    -119.712580647076     steps=   87 RMS= 0.66463E-02 Markov E=    -120.631185007314     t=     2545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41918 E=    -119.161582354494     steps=  125 RMS= 0.68432E-02 Markov E=    -120.631185007314     t=     2545.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41919 E=    -119.490247792877     steps=  143 RMS= 0.70030E-02 Markov E=    -120.631185007314     t=     2545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41920 E=    -118.222599088236     steps=  155 RMS= 0.68083E-02 Markov E=    -120.631185007314     t=     2545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41921 E=    -120.533129970660     steps=  149 RMS= 0.76673E-02 Markov E=    -120.631185007314     t=     2545.3
guidesymopt> initial guidesym value for identity orientation=    -20.15513540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35457722    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68676968     iterations=     9 aa    -0.974988        0.607666         2.87214    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81135551     iterations=    28 aa    -0.567367        -2.44026        -1.00154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09511852     iterations=    14 aa     0.693212         1.97593       -0.280226    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81135551     iterations=    19 aa      1.83326         2.27492         1.36022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68676968     iterations=    17 aa     -2.65142        0.330560       -0.980986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50568447     iterations=     9 aa     -1.98518       -0.389091       -0.851170    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09860560     iterations=    21 aa     0.856574       -0.272534        0.831325    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09860560     iterations=    20 aa     0.626266       -0.605469       -0.291783E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09860560     iterations=    16 aa    -0.757692       -0.996819        -2.67651    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09860560     iterations=    10 aa     0.542359       -0.685493       -0.277962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27000001     iterations=     6 aa      1.49282        -2.28542        0.487599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70564328     iterations=    16 aa     0.814882        -1.94657       -0.624382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91637528     iterations=     9 aa      2.04270        0.729411       -0.484399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40988167     iterations=    15 aa      2.80169        0.671672        0.292264E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27000001     iterations=    10 aa      3.06058       -0.317322        0.798801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31903439     iterations=     9 aa      1.77630         1.02283        -1.48374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26231565     iterations=    14 aa      2.35942         1.90028       -0.198285    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09860560     iterations=    13 aa    -0.479432        -1.02399        -2.31022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68676968     iterations=    12 aa     0.723861        0.351074        -1.11574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18726963     iterations=     8 aa     -1.27452       -0.503030        0.553465    
guidesymopt> BEST orientation guidesym value     -21.09860560     for aa    -0.7576922275       -0.9968193731        -2.676510786     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5331300     RMS=    0.7667323105E-02
guidesymcheck> mean and sd:         0.4550646345        0.3428352931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7534506257        1.7534506257       -3.3631749904
guidesymcheck> mean and sd:         0.4597189170        0.3340459600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4693563810        2.7627660814       -3.3226750892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41922 E=    -119.288751929156     steps=   59 RMS= 0.72974E-02 Markov E=    -120.533129970660     t=     2545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41923 E=    -120.159522790918     steps=   63 RMS= 0.60627E-02 Markov E=    -120.533129970660     t=     2545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41924 E=    -120.533087071288     steps=   59 RMS= 0.57074E-02 Markov E=    -120.533129970660     t=     2545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41925 E=    -120.474166055951     steps=   99 RMS= 0.76835E-02 Markov E=    -120.533087071288     t=     2545.5
guidesymopt> initial guidesym value for identity orientation=    -20.35651302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49636511    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31496318     iterations=    13 aa     0.527286E-01   -0.990830        -1.42642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29300637     iterations=     7 aa     0.854102         1.63513        -1.26447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60302521     iterations=    17 aa     -2.40671        0.272165        -1.27007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60302521     iterations=    10 aa     -1.38826        -1.58620       -0.226552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36269054     iterations=    11 aa     0.407540E-01     2.77302        0.706232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36269054     iterations=    12 aa      1.77921         1.88034        0.230976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50652180     iterations=     8 aa    -0.945098       -0.689054         1.48516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53319627     iterations=    18 aa     -2.03780       -0.223380       -0.944408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19381175     iterations=     9 aa    -0.232472        -1.86767        -1.79328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64361259     iterations=     9 aa    -0.169610        0.781588         1.72331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63003623     iterations=    14 aa      1.14950        -2.29251        0.876011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98156019     iterations=    10 aa     -1.02704        0.791852        -2.60764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53319627     iterations=    12 aa      1.14621        0.496172       -0.739115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50652180     iterations=    12 aa     -1.32296        -2.65993        -1.66245    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31496318     iterations=    10 aa     -1.72475        -2.35803         1.40601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58090706     iterations=     7 aa      2.81824        -1.14801        0.709151E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63003623     iterations=     9 aa     0.509187        0.600735       -0.365890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54955530     iterations=     9 aa      1.70680        0.697163        0.395906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33976945     iterations=     9 aa     -2.36226         1.90952       -0.424138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67909655     iterations=    14 aa     0.482549         1.06005        -1.91426    
guidesymopt> BEST orientation guidesym value     -21.31496318     for aa     0.5272864853E-01   -0.9908300066        -1.426417646     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4741661     RMS=    0.7683527967E-02
guidesymcheck> mean and sd:         0.4176016874        0.3618929858 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      32        1.5642690831        1.5642690831       -3.8302004245
      62        1.6045018768        1.6045018768       -3.4033906612
      13        1.8001051474        1.8001051474       -3.3386066825
guidesymcheck> suggest replacing atom       13 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41926 E=     -119.7393947624 steps=   59 RMS= 0.61419E-02                               t=     2545.6
guidesymcheck> suggest replacing atom       32 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41927 E=     -119.7773081194 steps=  125 RMS= 0.74490E-02                               t=     2545.7
guidesymcheck> mean and sd:         0.4317644416        0.3567993312 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7610721700        3.5611773173       -3.1487547437
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41928 E=    -119.502141868038     steps=   95 RMS= 0.79453E-02 Markov E=    -120.474166055951     t=     2545.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41929 E=    -120.368773799479     steps=   69 RMS= 0.69825E-02 Markov E=    -120.474166055951     t=     2545.8
guidesymopt> initial guidesym value for identity orientation=    -20.73704924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96181912    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93137317     iterations=     8 aa      1.84037       -0.268640       -0.392964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.59216308     iterations=    15 aa     -2.29425       -0.615444        0.942766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67363467     iterations=    14 aa     -1.77645       -0.591256        -1.73924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93137317     iterations=    10 aa      1.72153        0.692241        0.342929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96181912     iterations=    12 aa    -0.152922       -0.753197E-01     2.72207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69251297     iterations=    11 aa     0.643660        0.770677         3.06442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96091266     iterations=    13 aa    -0.755665       -0.186752        -1.45188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.50867626     iterations=     9 aa      1.35136         1.72374        0.895356E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75968920     iterations=    11 aa      1.84503         1.77680         1.22277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96181912     iterations=    15 aa    -0.152691       -0.685872E-01     2.65130    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59216308     iterations=    17 aa      1.45484         2.32707        -1.40415    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59216308     iterations=     8 aa    -0.712593        -1.17415        -2.67077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84050887     iterations=    12 aa     -1.13670       -0.583094         2.10381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84689695     iterations=    10 aa    -0.866018       -0.420645         2.12879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54507615     iterations=     7 aa    -0.584456E-01    -2.64408         1.10486    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59216308     iterations=    24 aa     0.307913         2.44452        -1.10983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.50867626     iterations=    13 aa    -0.238695       -0.961880        0.922455    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59216308     iterations=    10 aa     0.973060        0.788057         2.35582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96181912     iterations=     7 aa      3.01083        0.667871        0.170431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88914013     iterations=    12 aa     -2.43296        0.527517        -1.30488    
guidesymopt> BEST orientation guidesym value     -21.59216308     for aa     -2.294248820       -0.6154436293        0.9427660186     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3687738     RMS=    0.6982498672E-02
guidesymcheck> mean and sd:         0.3736397856        0.2602089515 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3565101236        0.2550447601 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4195926883        1.9375624659       -3.5510979054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41930 E=    -120.275600796253     steps=  120 RMS= 0.61564E-02 Markov E=    -120.368773799479     t=     2545.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.68102206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99522971    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.76064308     iterations=    13 aa      1.02736         1.92990        0.275779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99522971     iterations=    16 aa    -0.156437        0.903457         1.53541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66065015     iterations=    16 aa     -1.19145        -1.02688         1.09454    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.76064308     iterations=    12 aa      2.37794       -0.420699        -1.07882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99522971     iterations=    16 aa    -0.762227        -2.21304        0.316855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75973902     iterations=     8 aa      1.32292        -1.77553       -0.928488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62877521     iterations=     8 aa      1.01532        -1.82154        -1.93352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.57139060     iterations=     7 aa     0.779864       -0.572542       -0.375475E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.76064308     iterations=     6 aa     0.169260         2.26573        0.729728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.76064308     iterations=    10 aa     -1.08329        0.162698E-03    -1.53294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57350668     iterations=     9 aa     0.998121        -2.65712         1.36058    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.76064308     iterations=    24 aa     -1.39687         2.17090         1.30959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99522971     iterations=    14 aa     -2.48579         1.12481        -1.16061    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.76064308     iterations=    12 aa      2.36856       -0.251433        -1.01568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99522971     iterations=    17 aa     0.134935        0.843833        0.920009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82782851     iterations=     9 aa      2.22382        -1.69252         1.70355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87053902     iterations=    12 aa      2.31055        -2.02697       -0.197366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82782851     iterations=    17 aa    -0.743950         1.24577         2.28448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77665345     iterations=    11 aa     -2.17752        -2.37036        0.194470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82782851     iterations=    21 aa    -0.564595        -2.02134        0.622587    
guidesymopt> BEST orientation guidesym value     -21.76064308     for aa      2.377943004       -0.4206991654        -1.078823277     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2756008     RMS=    0.6156371296E-02
guidesymcheck> mean and sd:         0.3248305473        0.2355205305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.0411630265        1.0411630265       -2.8499548535
guidesymcheck> mean and sd:         0.3013503929        0.1968422251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.9591842461        1.1618073506       -2.9985017473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41931 E=    -119.070201353015     steps=  110 RMS= 0.69905E-02 Markov E=    -120.275600796253     t=     2546.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41932 E=    -119.478380844658     steps=  125 RMS= 0.56116E-02 Markov E=    -120.275600796253     t=     2546.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41933 E=    -119.982324029440     steps=   96 RMS= 0.67149E-02 Markov E=    -120.275600796253     t=     2546.1
guidesymopt> initial guidesym value for identity orientation=    -20.13615605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77273354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44655375     iterations=     7 aa     0.666767        0.376994         1.40634    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57646788     iterations=     8 aa     -1.99829        -1.22253       -0.472147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71379878     iterations=    19 aa      2.02666         1.43394         1.42633    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.25816971     iterations=     8 aa    -0.869238       -0.471060       -0.609682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25739887     iterations=    18 aa    -0.812562         1.51199       -0.576654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51104580     iterations=    10 aa      1.14999        0.476203         1.28786    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.25816971     iterations=    14 aa      1.82517         1.19869       -0.282249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58215463     iterations=    11 aa     0.674925        0.686006        -2.80247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24909270     iterations=     5 aa      1.30151         1.70359         1.67749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77273354     iterations=    26 aa      2.54055        -1.18271         1.68827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44596723     iterations=    10 aa      1.26794        -1.55280        -1.63082    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.25816971     iterations=     8 aa     0.998239        -1.01742         2.69508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43395440     iterations=    12 aa     -2.10284       -0.855525         1.57247    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.25816971     iterations=     7 aa    -0.309842E-01     2.30154        0.833864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44596723     iterations=    11 aa     -1.46146        0.410321       -0.863256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77273354     iterations=    15 aa     0.223944         1.09040        0.643432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25739887     iterations=    10 aa      1.53376       -0.120628        0.991660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10541136     iterations=     7 aa     -2.21693        -1.08531         1.05121    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.25816971     iterations=    19 aa     -1.39064         2.17762         1.31873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43722769     iterations=    16 aa      2.21540         1.11401        0.874146    
guidesymopt> BEST orientation guidesym value     -22.25816971     for aa     -1.390641975         2.177623988         1.318728751     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9823240     RMS=    0.6714910056E-02
guidesymcheck> mean and sd:         0.2505172050        0.2956630713 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.2282045499        1.2282045499       -3.2804895277
      59        1.3786366500        1.3786366500       -3.1428486055
guidesymcheck> suggest replacing atom       59 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41934 E=     -120.5949084983 steps=  130 RMS= 0.56675E-02                               t=     2546.2
guidesymcheck> suggest replacing atom       14 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41935 E=     -119.9693206199 steps=  116 RMS= 0.63518E-02                               t=     2546.3
guidesymcheck> mean and sd:         0.2459180248        0.2703060029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.0622382336        1.5069885593       -3.6271295376
guidesymcheck> new minimum improves the energy from     -119.9823240     to     -120.5949085    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41936 E=    -120.765970297796     steps=   93 RMS= 0.50920E-02 Markov E=    -120.594908498312     t=     2546.3
guidesymopt> initial guidesym value for identity orientation=    -20.17961610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.08224461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53853411     iterations=    19 aa     0.827173       -0.917775        0.209115E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28794748     iterations=    11 aa     -2.84421       -0.301990        0.917712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33752680     iterations=     6 aa    -0.814271         1.74353        -2.15535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57704532     iterations=    22 aa      1.53859        -1.57608       -0.102373    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.08224461     iterations=    12 aa    -0.414942       -0.888759        0.627620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53853411     iterations=    10 aa      1.25760       -0.334914         1.01759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33752680     iterations=    14 aa      1.03339        -1.89053        -1.84571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53853411     iterations=    21 aa     0.451344        -1.17523       -0.615566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61632141     iterations=    11 aa      1.10114        0.713823E-01    -1.44903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26341913     iterations=     8 aa     -1.84193        -1.48643       -0.909118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24410388     iterations=    18 aa     -1.65247       -0.207377         1.19386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45639329     iterations=     8 aa    -0.631647       -0.929404E-01     1.58570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61632141     iterations=     9 aa     -1.85402        -1.12116       -0.369807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49773557     iterations=     8 aa    -0.508007        -2.52684        0.328205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31629225     iterations=    14 aa     -2.30584        0.420918        0.941138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42605726     iterations=    11 aa     -1.93902       -0.535723        -1.79214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42605726     iterations=    17 aa     -1.98904        0.395031         2.13389    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.08224461     iterations=     8 aa    -0.342235       -0.929863        0.781927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26809321     iterations=    18 aa      2.49382         1.58856       -0.163493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33752680     iterations=     8 aa    -0.784108         1.77640        -2.18227    
guidesymopt> BEST orientation guidesym value     -22.08224461     for aa    -0.3422352189       -0.9298629128        0.7819270257     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7659703     RMS=    0.5091993934E-02
guidesymcheck> mean and sd:         0.3013774075        0.3529180298 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.5372434646        1.5372434646       -3.3639501320
      62        1.9618383695        1.9618383695       -3.1764040592
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41937 E=     -120.0598171396 steps=   93 RMS= 0.77140E-02                               t=     2546.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41938 E=     -120.3472248497 steps=   55 RMS= 0.62230E-02                               t=     2546.4
guidesymcheck> mean and sd:         0.3005780392        0.3050235544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.2637736050        2.8010170695       -3.0469609209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41939 E=    -119.974953036913     steps=   76 RMS= 0.49848E-02 Markov E=    -120.765970297796     t=     2546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41940 E=    -120.181782006698     steps=   93 RMS= 0.60011E-02 Markov E=    -120.765970297796     t=     2546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41941 E=    -120.765493414138     steps=   59 RMS= 0.72404E-02 Markov E=    -120.765970297796     t=     2546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41942 E=    -120.298203454171     steps=   93 RMS= 0.76307E-02 Markov E=    -120.765493414138     t=     2546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41943 E=    -119.899475828557     steps=  104 RMS= 0.60156E-02 Markov E=    -120.765493414138     t=     2546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41944 E=    -119.655795071103     steps=   99 RMS= 0.77752E-02 Markov E=    -120.765493414138     t=     2546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41945 E=    -119.624988889867     steps=  104 RMS= 0.75317E-02 Markov E=    -120.765493414138     t=     2546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41946 E=    -120.127174925005     steps=   86 RMS= 0.50051E-02 Markov E=    -120.765493414138     t=     2546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41947 E=    -120.503442635081     steps=   91 RMS= 0.63924E-02 Markov E=    -120.765493414138     t=     2546.9
guidesymopt> initial guidesym value for identity orientation=    -20.20772412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30705200    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68184602     iterations=     7 aa     0.236546       -0.995935        -1.33318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39562724     iterations=     6 aa    -0.675202        0.798519         1.32238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47891000     iterations=     7 aa     0.955078        0.435576       -0.820277    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.11093831     iterations=     8 aa     0.375669        -1.11523         1.97922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40443685     iterations=    12 aa      2.53861        0.229969         1.09170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37750187     iterations=    18 aa      1.07086       -0.692842        0.490458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12951547     iterations=    13 aa     0.811483        -1.39985       -0.647437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27857760     iterations=    12 aa    -0.519240         1.45518        0.618503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68184602     iterations=     9 aa     0.279217       -0.973826        -1.24944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53874156     iterations=    14 aa     0.200908         1.23298        0.649408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40702428     iterations=    12 aa     0.832290        0.731661        0.394067    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.11093831     iterations=    12 aa     0.196487         2.26845        0.756466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07129921     iterations=     9 aa     0.388612       -0.366475        -1.38876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52078689     iterations=     9 aa     0.634431         1.16134        -2.15688    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.11093831     iterations=    17 aa      1.38541         1.67231        0.863933E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39562724     iterations=     4 aa    -0.479452        0.882555        0.951021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38864805     iterations=     8 aa     -2.08497        0.863119        -1.28252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55038575     iterations=     9 aa    -0.868570        0.407888        0.435616    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.11093831     iterations=    14 aa      2.17805        -1.51867        -1.38382    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.11093831     iterations=     9 aa     -1.10279        0.122471        -1.66509    
guidesymopt> BEST orientation guidesym value     -22.11093831     for aa      1.385413277         1.672312324        0.8639334631E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5034426     RMS=    0.6392397560E-02
guidesymcheck> mean and sd:         0.2564994316        0.2955437688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2652128929        0.3315952922 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.2740730719        2.4069493848       -3.3588871500
      62        1.6898537818        2.6480570296       -3.1427974239
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41948 E=     -120.1690227397 steps=   80 RMS= 0.74452E-02                               t=     2547.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41949 E=     -120.4164330651 steps=   73 RMS= 0.65905E-02                               t=     2547.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41950 E=    -119.931055970453     steps=  119 RMS= 0.59381E-02 Markov E=    -120.503442635081     t=     2547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41951 E=    -119.697136194135     steps=   75 RMS= 0.52860E-02 Markov E=    -120.503442635081     t=     2547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41952 E=    -120.467464387606     steps=  111 RMS= 0.67852E-02 Markov E=    -120.503442635081     t=     2547.2
guidesymopt> initial guidesym value for identity orientation=    -20.15936652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.59618489    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44210665     iterations=    17 aa     -1.40829       -0.413983        0.122218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.59618489     iterations=    10 aa      1.75740         1.28162       -0.181107    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.59618489     iterations=    12 aa    -0.124138         2.32827        0.913810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35270244     iterations=    16 aa    -0.897257        0.874779        -1.25683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27400282     iterations=     7 aa    -0.129609         1.04596        0.666090    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.59618489     iterations=    22 aa    -0.354615       -0.934303        0.770699    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.59618489     iterations=    17 aa      2.10537        0.701142       -0.527725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52621860     iterations=    14 aa    -0.186340       -0.115653         2.23495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88945075     iterations=     8 aa     -1.91136         1.18794        0.514195E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44210665     iterations=     8 aa     0.208012E-01    -1.92552         2.09466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77347668     iterations=     9 aa      1.26094       -0.302811E-02    -1.65021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77347668     iterations=    29 aa      1.33730       -0.418217        -2.15413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88552543     iterations=    12 aa     0.136244         1.23227        -1.64615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51116618     iterations=     8 aa     0.479732        0.711891        -2.77299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44210665     iterations=     9 aa     -1.46049        0.404430       -0.778154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88552543     iterations=     7 aa     -1.02930        0.409597        0.674812    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31669331     iterations=    12 aa     0.301665         1.78812         1.98244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44210665     iterations=    24 aa     -1.47354       -0.349956E-01   -0.304264    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.59618489     iterations=    13 aa     -1.35344         2.21633         1.33274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34900814     iterations=    13 aa    -0.189831        0.965974        0.449462    
guidesymopt> BEST orientation guidesym value     -22.59618489     for aa      1.757400145         1.281617417       -0.1811065676     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4674644     RMS=    0.6785247981E-02
guidesymcheck> mean and sd:         0.2334059540        0.2806588059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.1427616011        1.1427616011       -3.6630045272
guidesymcheck> mean and sd:         0.2469436273        0.3339222724 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.3184094662        2.2607965520       -3.2035502202
      62        1.7489287304        2.6779174211       -3.2977043111
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41953 E=     -120.4855096242 steps=   44 RMS= 0.67168E-02                               t=     2547.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41954 E=     -120.3966725967 steps=   64 RMS= 0.59476E-02                               t=     2547.3
guidesymcheck> new minimum improves the energy from     -120.4674644     to     -120.4855096    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41955 E=    -120.484988702003     steps=   59 RMS= 0.74346E-02 Markov E=    -120.485509624190     t=     2547.3
guidesymopt> initial guidesym value for identity orientation=    -20.18311186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.49413738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51257241     iterations=     6 aa     -1.65935        0.693825       -0.734802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42312143     iterations=     7 aa     0.639945        0.126734        -1.50532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75280873     iterations=    15 aa    -0.333460         1.11227         1.78906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97028267     iterations=    17 aa      2.21558        0.336073         1.11870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67742380     iterations=    17 aa      3.29993        0.672756        -1.03620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45865937     iterations=     9 aa     0.759324        -1.04255       -0.792189E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.49413738     iterations=    11 aa      2.32792       -0.811131        -1.16260    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.49413738     iterations=    10 aa     0.781636E-02     2.31769        0.867492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45865937     iterations=    15 aa     -2.11080       -0.547487         1.49573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97028267     iterations=    19 aa     -1.03965        0.454125        0.665530    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.49413738     iterations=    12 aa      2.11093        -1.64477        -1.39568    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.49413738     iterations=    20 aa      1.73687        -2.31564        -1.50975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45894240     iterations=    10 aa    -0.905939         1.08876       -0.621214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51257241     iterations=    14 aa      1.38231        0.235159        0.979411E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19106516     iterations=     9 aa     0.955355         2.70347       -0.191473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19106516     iterations=     8 aa     -2.80204         1.01565        0.400914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51241448     iterations=    17 aa      1.60092        -1.28151       -0.352921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45865937     iterations=    10 aa     -1.71174        0.821387        0.617946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85375346     iterations=    18 aa     -1.98185        0.925879        0.216960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51257241     iterations=    23 aa     -1.48692        -1.00299        0.703861    
guidesymopt> BEST orientation guidesym value     -22.49413738     for aa      2.327920583       -0.8111310219        -1.162597424     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4849887     RMS=    0.7434598349E-02
guidesymcheck> mean and sd:         0.2345481520        0.2873557364 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.1031842709        1.1031842709       -3.7434760004
      62        1.6055969659        1.6055969659       -3.3300096664
guidesymcheck> suggest replacing atom       62 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41956 E=     -120.2871397782 steps=   89 RMS= 0.78071E-02                               t=     2547.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41957 E=     -120.3818093467 steps=   55 RMS= 0.58315E-02                               t=     2547.5
guidesymcheck> mean and sd:         0.2435375680        0.3219088836 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.2586265251        1.2801423449       -3.8246943675
      62        1.8155373097        3.4211342757       -3.3102625428
guidesymcheck> suggest replacing atom       62 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41958 E=     -120.4869603072 steps=   68 RMS= 0.77948E-02                               t=     2547.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41959 E=     -120.3205871890 steps=  101 RMS= 0.62811E-02                               t=     2547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41960 E=    -119.219457161242     steps=   87 RMS= 0.67281E-02 Markov E=    -120.484988702003     t=     2547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41961 E=    -119.679692219263     steps=  155 RMS= 0.61561E-02 Markov E=    -120.484988702003     t=     2547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41962 E=    -120.192854502520     steps=   70 RMS= 0.63764E-02 Markov E=    -120.484988702003     t=     2547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41963 E=    -120.628443659096     steps=  135 RMS= 0.60314E-02 Markov E=    -120.484988702003     t=     2547.8
guidesymopt> initial guidesym value for identity orientation=    -20.10161827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73914535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62886464     iterations=    12 aa     0.166396         1.33772         1.74809    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.40141415     iterations=    11 aa     0.660336        -1.12273         2.41326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64145406     iterations=     8 aa    -0.394819        -2.34720        -1.11243    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.40141415     iterations=     9 aa      1.05367         1.92581        0.355011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20730580     iterations=     8 aa     0.757762        0.199020E-01     1.60394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64145406     iterations=    11 aa    -0.194762         1.06086        -1.21252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08729113     iterations=    10 aa     0.358887        0.214359         1.56256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62254773     iterations=    19 aa    -0.132844E-02    -2.30076        0.777389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46669779     iterations=    17 aa     -1.81054        0.885363         1.53685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63227421     iterations=     9 aa    -0.592056        -1.16857        -2.52384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73914535     iterations=    10 aa      1.42459       -0.154014        -1.68733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99887021     iterations=    10 aa     -2.01662         1.36508        0.650539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43943737     iterations=    10 aa    -0.851763        -2.37226       -0.935388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00999905     iterations=    14 aa      2.45727         1.61936       -0.367296    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.40141415     iterations=    10 aa      2.10603        -1.62291        -1.38145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24841222     iterations=     8 aa     0.125466        -1.29628       -0.957879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63227421     iterations=    23 aa     0.797828       -0.509688        0.125732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48622823     iterations=     9 aa    -0.302252         1.03479       -0.655355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63227421     iterations=    19 aa      1.11896         2.39796        -1.32729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19947759     iterations=    10 aa      1.92535         2.50302        0.221634    
guidesymopt> BEST orientation guidesym value     -22.40141415     for aa      1.053673057         1.925807794        0.3550108617     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6284437     RMS=    0.6031449867E-02
guidesymcheck> mean and sd:         0.3201566975        0.4980156947 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.8875468915        1.8875468915       -3.2327562624
      16        2.6479944658        2.6479944658       -3.1754474921
guidesymcheck> suggest replacing atom       16 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41964 E=     -120.6377631606 steps=   54 RMS= 0.68191E-02                               t=     2547.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41965 E=     -120.7175413998 steps=   80 RMS= 0.57516E-02                               t=     2547.9
guidesymcheck> mean and sd:         0.2778320354        0.3833441926 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5211157844        3.4086626759       -3.5191745965
      60        1.5966139557        2.1030314790       -3.8422018598
guidesymcheck> suggest replacing atom       60 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41966 E=     -119.7543633239 steps=  102 RMS= 0.68056E-02                               t=     2548.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41967 E=     -119.7395527137 steps=   77 RMS= 0.79093E-02                               t=     2548.0
guidesymcheck> new minimum improves the energy from     -120.6284437     to     -120.7175414    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41968 E=    -120.020631383089     steps=  103 RMS= 0.73475E-02 Markov E=    -120.717541399778     t=     2548.1
guidesymopt> initial guidesym value for identity orientation=    -20.03048587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60874857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47847764     iterations=     8 aa      2.40731       -0.314487        -1.98781    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.20322825     iterations=     9 aa      1.62158         1.45495       -0.439169E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47668627     iterations=     8 aa    -0.587263        0.815113       -0.400265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35068709     iterations=    11 aa     -2.11366        -1.52590         1.12862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58567672     iterations=    12 aa      2.12528        0.904676         1.46236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60874857     iterations=     6 aa     -2.14604        0.747465        -1.51123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07181415     iterations=    11 aa     0.604557E-01   -0.676212        -1.34393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58567672     iterations=    10 aa    -0.517582        -2.13544        -1.26224    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.20322825     iterations=    14 aa      1.23959         1.80197        0.225303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04765822     iterations=     9 aa     0.810826E-01    -1.71475       -0.837853E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98018328     iterations=    14 aa    -0.570829        -1.99840       -0.229631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50999553     iterations=    13 aa     -1.85412        0.312420       -0.935699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17974658     iterations=    14 aa    -0.324357         1.40130        -1.57196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99478513     iterations=    12 aa    -0.220597        0.586080         2.00504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58567672     iterations=    16 aa     -1.99602        -1.74331        -1.79623    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.20322825     iterations=    18 aa    -0.526030       -0.816403        0.420972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58567672     iterations=    11 aa      1.57869        -1.15394        0.222350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43507737     iterations=    12 aa     -1.29398         3.00904        -1.60127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49664444     iterations=    12 aa     -2.04297       -0.172923       -0.466637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25435223     iterations=     9 aa     0.883810       -0.291355         1.01364    
guidesymopt> BEST orientation guidesym value     -22.20322825     for aa      1.239589851         1.801971584        0.2253031810     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7175414     RMS=    0.7347525274E-02
guidesymcheck> mean and sd:         0.3129465987        0.4864372695 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.8931627835        2.8931627835       -2.8268241370
guidesymcheck> mean and sd:         0.2757831852        0.3618683306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7523423838        1.9580961715       -3.8422018598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41969 E=    -120.715344392007     steps=   62 RMS= 0.72849E-02 Markov E=    -120.717541399778     t=     2548.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41970 E=    -120.841101168117     steps=   61 RMS= 0.57758E-02 Markov E=    -120.715344392007     t=     2548.2
guidesymopt> initial guidesym value for identity orientation=    -20.08664786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26012482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57604774     iterations=    10 aa      1.13843       -0.516311        -1.60602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35838948     iterations=    14 aa     0.934765E-01     2.06002       -0.889179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41001764     iterations=    12 aa     -1.07219         1.92006       -0.495598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54233318     iterations=     6 aa    -0.473378        -1.29470       -0.376011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20356675     iterations=    13 aa    -0.815450         1.20737       -0.750525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20966214     iterations=    12 aa     -1.48956        0.762478E-01   -0.661661E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52472054     iterations=     7 aa     -2.09262       -0.134826       -0.984794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15196729     iterations=    18 aa     -2.57041         1.49079        0.446879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57604774     iterations=     9 aa     0.923659        -1.17699        -2.39945    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.26012482     iterations=    10 aa     -1.95382         1.98973         1.45464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54233318     iterations=    13 aa    -0.963624        -1.07449        -1.00618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15196729     iterations=     8 aa      2.71361         1.16665       -0.429149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50634362     iterations=    12 aa     -1.67268       -0.906885       -0.260624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00729449     iterations=     7 aa     0.431477        -1.21129        -1.85604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20966214     iterations=    11 aa    -0.946014         1.41882        -1.52605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99214665     iterations=    14 aa      2.49608       -0.640317         1.49948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54233318     iterations=    19 aa      2.24911        0.170711        -1.80261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18640833     iterations=    10 aa     0.467635       -0.636534        0.320917    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.26012482     iterations=    20 aa      1.24108         1.80268        0.221764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42903768     iterations=    11 aa     -1.50503         1.70540       -0.296648    
guidesymopt> BEST orientation guidesym value     -22.26012482     for aa      1.241075152         1.802682166        0.2217643587     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8411012     RMS=    0.5775811850E-02
guidesymcheck> mean and sd:         0.2768610578        0.3390289409 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.3300589528        1.3300589528       -3.0968216603
      59        1.3964981378        1.3964981378       -3.0169025586
guidesymcheck> suggest replacing atom       59 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41971 E=     -120.8392658424 steps=   41 RMS= 0.66470E-02                               t=     2548.2
guidesymcheck> suggest replacing atom       14 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41972 E=     -120.1453308793 steps=   88 RMS= 0.63433E-02                               t=     2548.3
guidesymcheck> mean and sd:         0.2735714084        0.3303629583 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41973 E=    -119.802685035664     steps=  143 RMS= 0.72000E-02 Markov E=    -120.841101168117     t=     2548.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41974 E=    -120.838962306213     steps=   56 RMS= 0.77256E-02 Markov E=    -120.841101168117     t=     2548.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41975 E=    -120.440850629028     steps=  137 RMS= 0.58502E-02 Markov E=    -120.838962306213     t=     2548.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41976 E=    -120.856551750929     steps=   69 RMS= 0.63709E-02 Markov E=    -120.838962306213     t=     2548.5
guidesymopt> initial guidesym value for identity orientation=    -20.07954769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.25950921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16032488     iterations=     9 aa    -0.294779         2.82441        0.857622E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21401876     iterations=    21 aa     0.465511        -1.82986        -1.13932    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.25950921     iterations=    13 aa    -0.914068       -0.361978       -0.727397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18523044     iterations=    14 aa    -0.646747         1.71812        -1.80391    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21401876     iterations=    11 aa     -1.43977       -0.758758         1.63287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57438892     iterations=    17 aa      1.53333       -0.738597         1.72151    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.25950921     iterations=    12 aa     0.224513        -1.10342         1.82069    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.25950921     iterations=    10 aa      1.43980         1.64169        0.892749E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57494355     iterations=     9 aa     -1.36238        -2.27527        -1.05553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17486557     iterations=    13 aa     -1.27654        -2.80484       -0.115227    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.25950921     iterations=    14 aa    -0.986638       -0.208987        -1.03542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16032488     iterations=    23 aa      2.06894         2.02335       -0.289244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90622977     iterations=     7 aa    -0.465333        0.812640         1.07809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38885153     iterations=     9 aa     -1.82453         1.14714        0.621407E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06829716     iterations=     9 aa     0.252215        -3.20816        0.569587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57438892     iterations=    13 aa      1.44646         1.23076        -1.30392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97782413     iterations=     7 aa     0.571562         1.34568         2.35576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18523044     iterations=     8 aa     -1.23464         1.02138        -1.04119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17486557     iterations=     8 aa      2.52920        -1.71787        0.678450E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52473263     iterations=    10 aa      2.30008        -1.64734         1.94625    
guidesymopt> BEST orientation guidesym value     -22.25950921     for aa    -0.9751971674       -0.2363781518       -0.9823510604     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8565518     RMS=    0.6370856789E-02
guidesymcheck> mean and sd:         0.2708786367        0.3262209646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2746828319        0.3341686073 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.3554028512        2.5244158887       -3.0258128002
      14        1.3880496335        1.4335999268       -3.1191332863
guidesymcheck> suggest replacing atom       14 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41977 E=     -120.1451487695 steps=   84 RMS= 0.59028E-02                               t=     2548.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41978 E=     -120.8575503649 steps=   42 RMS= 0.79767E-02                               t=     2548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41979 E=    -119.752914855722     steps=  132 RMS= 0.54548E-02 Markov E=    -120.856551750929     t=     2548.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41980 E=    -120.226734414173     steps=  102 RMS= 0.59749E-02 Markov E=    -120.856551750929     t=     2548.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41981 E=    -120.672949173461     steps=  175 RMS= 0.63741E-02 Markov E=    -120.856551750929     t=     2548.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41982 E=    -120.879867753316     steps=   58 RMS= 0.55180E-02 Markov E=    -120.856551750929     t=     2548.8
guidesymopt> initial guidesym value for identity orientation=    -20.01365741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.21813722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98648227     iterations=     6 aa    -0.136748         1.43660       -0.283506E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48002471     iterations=    16 aa      1.38579         2.38667        -1.35600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13762454     iterations=     9 aa      1.02765         2.64844       -0.835824E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13762454     iterations=    10 aa    -0.191532       -0.252292       -0.935813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54460725     iterations=    12 aa    -0.900538        0.750567E-01     1.57070    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.21813722     iterations=    17 aa     0.382946         2.23856        0.694360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29711923     iterations=    16 aa    -0.364885         1.17456       -0.824147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29711923     iterations=    10 aa      2.08672       -0.865209E-01    0.970980    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.21813722     iterations=     9 aa      2.13320        0.657891       -0.531778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48002471     iterations=    17 aa     0.866363       -0.322263        0.455726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02344348     iterations=    12 aa     0.340429        0.230789         1.65526    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.21813722     iterations=    15 aa    -0.262143       -0.969476        0.978969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93464417     iterations=    12 aa     -1.06793        -1.84870       -0.545492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08789325     iterations=     8 aa     0.941294        -2.90923       -0.201008E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11861918     iterations=    14 aa     -1.17488        -1.19034         1.31021    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.21813722     iterations=    13 aa      1.93423         1.04535       -0.315003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48002471     iterations=    14 aa     0.985052        0.967543E-01     1.29317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54460725     iterations=    11 aa    -0.368589        0.722261       -0.340360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48002471     iterations=    21 aa     -1.90835         1.14745        0.659437E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49193497     iterations=    14 aa    -0.242931         1.40399         1.75142    
guidesymopt> BEST orientation guidesym value     -22.21813722     for aa      2.133200828        0.6578912008       -0.5317782957     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8798678     RMS=    0.5518026816E-02
guidesymcheck> mean and sd:         0.2939416034        0.3737877660 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4269738514        1.4269738514       -3.0848528389
      62        1.7306051322        1.7306051322       -3.3359194919
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41983 E=     -120.4041565975 steps=   61 RMS= 0.65659E-02                               t=     2548.9
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41984 E=     -120.4851104747 steps=   65 RMS= 0.70093E-02                               t=     2549.0
guidesymcheck> mean and sd:         0.2831751334        0.3383089619 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41985 E=    -120.039596016621     steps=   72 RMS= 0.76295E-02 Markov E=    -120.879867753316     t=     2549.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41986 E=    -120.746725627564     steps=   71 RMS= 0.68773E-02 Markov E=    -120.879867753316     t=     2549.0
guidesymopt> initial guidesym value for identity orientation=    -20.07197590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47646999    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.10746480     iterations=    15 aa    -0.734455         2.33988         1.13813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16336636     iterations=     9 aa    -0.173504       -0.113193         2.66889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44344060     iterations=    11 aa     0.657103        0.656820        -2.91157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48301908     iterations=     5 aa     0.799246       -0.583286        0.234936E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49345843     iterations=    12 aa     -2.00898       -0.603410E-01   -0.549965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32373454     iterations=    12 aa    -0.386660         1.47553        -1.38910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49345843     iterations=    12 aa      1.21757       -0.565190E-01   -0.879864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97249529     iterations=    13 aa    -0.885328         2.75436       -0.339132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29817882     iterations=     9 aa    -0.174881       -0.302939       -0.751438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48301908     iterations=     9 aa     -2.09546        -1.39312         1.27936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49345843     iterations=    13 aa     0.740279        0.959085        0.807781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54599810     iterations=     7 aa     -1.04205         1.43503        0.893157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68307313     iterations=    15 aa     0.597434         1.03640        0.376370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32373454     iterations=    15 aa      1.59088         1.40527         1.61989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32373454     iterations=    13 aa     0.232924        -1.98730        -1.36741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00748909     iterations=     6 aa     -2.74553        0.180936         1.17325    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.10746480     iterations=    13 aa     0.499322E-01    -1.07647         1.51031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49345843     iterations=    15 aa      1.21103       -0.493365        -1.46598    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32373454     iterations=    15 aa      1.26637         1.95780         1.90346    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.10746480     iterations=    11 aa     0.581894        -1.11047         2.27605    
guidesymopt> BEST orientation guidesym value     -22.10746480     for aa    -0.7344551140         2.339877116         1.138130741     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7467256     RMS=    0.6877315680E-02
guidesymcheck> mean and sd:         0.2875819007        0.3566078282 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      59        1.3888680486        1.3888680486       -2.8985251562
      14        1.4099047398        1.4099047398       -3.4866439725
      62        1.5096715781        1.5096715781       -2.4150099046
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41987 E=     -120.6847950018 steps=   52 RMS= 0.66833E-02                               t=     2549.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41988 E=     -120.3219056562 steps=   50 RMS= 0.69364E-02                               t=     2549.1
guidesymcheck> mean and sd:         0.2863921584        0.3657017587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7980721671        3.3077437452       -2.7325048160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41989 E=    -120.679467817335     steps=  113 RMS= 0.66575E-02 Markov E=    -120.746725627564     t=     2549.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41990 E=    -120.796148911213     steps=   97 RMS= 0.56766E-02 Markov E=    -120.746725627564     t=     2549.2
guidesymopt> initial guidesym value for identity orientation=    -20.10457986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52723766    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63393727     iterations=     8 aa     -2.17747        0.720209        -1.38608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.01521928     iterations=    31 aa     -1.11077        0.464255        -2.12765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03473187     iterations=    11 aa     0.230930        0.416978        0.400479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10630137     iterations=    16 aa    -0.887325        0.557964         1.94546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01023832     iterations=     8 aa     -1.35391         1.96453        0.486869    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.01521928     iterations=    10 aa      2.29334        0.141075       -0.789321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20171514     iterations=     9 aa     -1.87728         1.73144        0.233891E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46588760     iterations=    14 aa    -0.598001        0.245708        0.893809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53225090     iterations=    11 aa      1.07150        0.554760         2.06490    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.01521928     iterations=     7 aa      2.08650        -1.72055        -1.40483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03473187     iterations=     7 aa     0.561023       -0.465133        -3.02064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32591267     iterations=    12 aa     -1.15264        -1.35733         2.14870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42143148     iterations=     9 aa      2.43576        0.513385        -1.90197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33104777     iterations=     8 aa      1.21080         1.23243        -2.51029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38514124     iterations=     8 aa    -0.540718        0.949507         2.30584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33104777     iterations=     8 aa    -0.572679         1.07163       -0.431145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32591267     iterations=    15 aa    -0.390216         1.45175        -1.37421    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.01521928     iterations=     8 aa     -1.11112        0.425613        -2.07549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49966311     iterations=    16 aa     -2.05088        0.404082       -0.809612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21090293     iterations=     8 aa      1.69451        0.318920        0.292960    
guidesymopt> BEST orientation guidesym value     -22.01521928     for aa     -1.111118812        0.4256132590        -2.075486105     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7961489     RMS=    0.5676592523E-02
guidesymcheck> mean and sd:         0.2925103573        0.3427130193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7959753972        1.7959753972       -2.4688150366
guidesymcheck> mean and sd:         0.2883188048        0.3353115852 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.4241278479        3.2201032451       -2.4688150366
      14        1.4565644762        1.7282210399       -3.5751342331
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41991 E=     -119.9141915256 steps=  128 RMS= 0.67537E-02                               t=     2549.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41992 E=     -120.8411644886 steps=   88 RMS= 0.63118E-02                               t=     2549.4
guidesymcheck> new minimum improves the energy from     -120.7961489     to     -120.8411645    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41993 E=    -120.171135744058     steps=  131 RMS= 0.65642E-02 Markov E=    -120.841164488602     t=     2549.4
guidesymopt> initial guidesym value for identity orientation=    -20.41977329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51899571    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89250364     iterations=    12 aa      1.06364        0.308337       -0.364395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88615072     iterations=    20 aa      1.31577        -1.81326        0.178483    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89250364     iterations=    15 aa     0.768849        0.812620        0.586936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51899571     iterations=     6 aa      2.06282        -2.19745        0.203468E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75236795     iterations=    10 aa      1.77446        -1.80557         1.71788    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91613990     iterations=     8 aa      2.55555        0.977084E-01    0.914451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46790255     iterations=    16 aa     0.311973       -0.196736         2.24564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88615072     iterations=     5 aa     -1.15568       -0.147551         2.25565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85003710     iterations=    13 aa      1.30340         1.27858        -1.29472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84180160     iterations=    25 aa     -2.34316       -0.653192         1.12651    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91613990     iterations=    10 aa    -0.130552E-01    0.850270        -1.11923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89250364     iterations=    17 aa    -0.269367E-01    -2.32150         1.25187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89250364     iterations=    10 aa      1.14272        -2.38445         1.62078    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91613990     iterations=    12 aa     0.864613         3.37271         1.12080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45839899     iterations=     8 aa      1.67939       -0.590677       -0.414548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84180160     iterations=    14 aa    -0.536414        -1.12345        -2.20945    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.79711820     iterations=     5 aa      1.61754         1.50451       -0.285432E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75236795     iterations=    13 aa    -0.664299        -1.86518        0.498237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22034924     iterations=    15 aa    -0.513493E-02    0.484832         1.41031    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.79711820     iterations=    12 aa    -0.796046E-01    -1.00896         1.32153    
guidesymopt> BEST orientation guidesym value     -21.79711820     for aa      1.617537936         1.504514059       -0.2854316597E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8411645     RMS=    0.6564171459E-02
guidesymcheck> mean and sd:         0.3297107236        0.3240638221 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.3761079948        1.3761079948       -3.4190740696
      62        1.5635162257        1.5635162257       -3.7535350674
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41994 E=     -120.8416963403 steps=   41 RMS= 0.68508E-02                               t=     2549.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      41995 E=     -120.2760879425 steps=  177 RMS= 0.75850E-02                               t=     2549.6
guidesymcheck> mean and sd:         0.3178250082        0.2916023770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5132674308        3.0767836565       -3.8186652749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41996 E=    -120.372950232185     steps=  126 RMS= 0.79619E-02 Markov E=    -120.841164488602     t=     2549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41997 E=    -118.899883073908     steps=   92 RMS= 0.67464E-02 Markov E=    -120.841164488602     t=     2549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41998 E=    -119.760334925619     steps=   90 RMS= 0.62781E-02 Markov E=    -120.841164488602     t=     2549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      41999 E=    -119.015183324254     steps=   72 RMS= 0.70513E-02 Markov E=    -120.841164488602     t=     2549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42000 E=    -120.615679980614     steps=  199 RMS= 0.76230E-02 Markov E=    -120.841164488602     t=     2549.9
guidesymopt> initial guidesym value for identity orientation=    -20.49234792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89200712    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96820079     iterations=    19 aa     -1.86498        0.802805        0.640610    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.91058655     iterations=    15 aa     -1.05904        0.221929        -1.78461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49164370     iterations=     9 aa    -0.507128         1.50294        -1.05256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89104798     iterations=    15 aa    -0.774077        -1.08051        -2.44270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56089593     iterations=     9 aa     0.813600E-01    0.173593        -2.12069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56089593     iterations=     7 aa      1.90465        -2.29741        0.159090E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24982578     iterations=     8 aa      1.41660        -1.85700        0.657500E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09011110     iterations=    27 aa      1.12628        0.618549E-01   -0.792633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94129187     iterations=    11 aa    -0.292294         1.20143       -0.875429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27358807     iterations=    12 aa      1.69989         2.25416        0.578269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94129187     iterations=    18 aa      1.78208       -0.871743        0.494748    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.91058655     iterations=    15 aa    -0.314697       -0.909352        0.871668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83799666     iterations=     6 aa      1.84491        0.841826        -1.72878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24982578     iterations=    12 aa      1.99884        -1.27718        0.409675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54383728     iterations=    19 aa     0.180780       -0.221866         1.34770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96820079     iterations=     8 aa     0.975728         2.05668        -1.34878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09011110     iterations=    21 aa     -2.02307         1.03898        -1.14463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09011110     iterations=    10 aa     -2.08452        0.753665        -1.00970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89200712     iterations=    10 aa     -1.04849       -0.372770         1.74760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24982578     iterations=    11 aa    -0.263886        0.771498       -0.483874    
guidesymopt> BEST orientation guidesym value     -21.91058655     for aa     -1.059039643        0.2219291545        -1.784614898     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6156800     RMS=    0.7622989575E-02
guidesymcheck> mean and sd:         0.3081544119        0.2869374265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5944554841        1.5944554841       -3.8613929349
guidesymcheck> mean and sd:         0.3046842314        0.2842369214 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.3319214379        2.9263769219       -3.8613929349
      14        1.4132847800        1.5625038576       -3.4634304085
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42001 E=     -119.9542101116 steps=   81 RMS= 0.72582E-02                               t=     2550.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42002 E=     -120.6170795223 steps=   41 RMS= 0.75973E-02                               t=     2550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42003 E=    -120.803190298241     steps=  120 RMS= 0.70669E-02 Markov E=    -120.615679980614     t=     2550.1
guidesymopt> initial guidesym value for identity orientation=    -20.50389785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92751238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32281292     iterations=     8 aa     -1.76795        0.186162        0.239469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43332323     iterations=     9 aa     0.886749        0.203732        -1.11443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45823962     iterations=     8 aa    -0.865216E-01   -0.207869        -1.01110    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72377017     iterations=    14 aa     0.494896        -1.38351        0.467349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58013420     iterations=    13 aa      1.08817        -2.93028        0.211872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39435686     iterations=    10 aa     0.985878       -0.425017       -0.888887E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93817625     iterations=    10 aa     0.834206        -1.46187        -2.57798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43375768     iterations=     8 aa      1.60937         1.44597         1.14928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92751238     iterations=    11 aa     -1.36125       -0.554322         2.05439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68224015     iterations=    14 aa     -2.20271       -0.725701         1.43779    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.97356620     iterations=    17 aa    -0.985716       -0.136326        -1.18476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68224015     iterations=     5 aa     -1.25122        -1.15213        -2.54662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45784967     iterations=    11 aa     0.973740         1.83460         1.52623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58013420     iterations=    12 aa     0.907210E-01   -0.188188        -3.07454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50381286     iterations=     7 aa     -1.21961        0.829367       -0.281530E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93817625     iterations=    17 aa      1.18824        0.566562E-01   -0.765743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68224015     iterations=     8 aa     0.478525         2.11530        -1.15029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70699627     iterations=     9 aa      1.81575        0.993327        -1.24357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64019078     iterations=    14 aa      1.28672       -0.221576         1.54840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68253317     iterations=    13 aa     -2.06530         2.54875       -0.373322E-01
guidesymopt> BEST orientation guidesym value     -21.97356620     for aa    -0.9857157245       -0.1363261765        -1.184760050     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8031903     RMS=    0.7066904473E-02
guidesymcheck> mean and sd:         0.3140542150        0.3123465122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6187379528        1.6187379528       -3.8229825884
guidesymcheck> mean and sd:         0.3097374104        0.3029194789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3425380726        1.5344715917       -3.3780604339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42004 E=    -120.803342833387     steps=   70 RMS= 0.67353E-02 Markov E=    -120.803190298241     t=     2550.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42005 E=    -120.698747715059     steps=   90 RMS= 0.62925E-02 Markov E=    -120.803342833387     t=     2550.2
guidesymopt> initial guidesym value for identity orientation=    -20.35126104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92489807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.80820271     iterations=    12 aa    -0.198981       -0.975737         1.09546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92489807     iterations=    14 aa      1.03993        0.593512        0.125623    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.80820271     iterations=    11 aa      2.37231       -0.411428       -0.994828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79199282     iterations=    12 aa     -2.90107       -0.599896        -1.45254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21853438     iterations=    12 aa      1.17766         1.34505        0.351535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43724591     iterations=    16 aa     0.662885E-01    0.145829         1.97847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76567683     iterations=     9 aa     -2.16022        0.774406        0.574317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76567683     iterations=    11 aa    -0.938952         2.03949       -0.281927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43724591     iterations=     7 aa     0.720925E-01   -0.169771        -2.63953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54680341     iterations=    16 aa     0.520350        -1.24242        0.906077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57389345     iterations=     8 aa     -2.22846        0.528107         2.09621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99760365     iterations=     9 aa     -2.38192         1.25697       -0.694638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76567683     iterations=     8 aa    -0.340299E-01   -0.990365        -1.34087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85354631     iterations=     8 aa     0.187621E-01     1.26257        -1.31230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53826422     iterations=    16 aa     0.115571        0.177205        -2.23659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48973046     iterations=     7 aa     -1.56879       -0.566285         1.46028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79199282     iterations=    12 aa      1.11167        -1.92365        0.157089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92489807     iterations=    10 aa      1.07813        -2.34514         1.75889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79199282     iterations=     7 aa      2.42257       -0.415341         1.04298    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.80820271     iterations=    14 aa     0.571625         2.19278        0.593654    
guidesymopt> BEST orientation guidesym value     -21.80820271     for aa      2.372309272       -0.4114284911       -0.9948277376     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6987477     RMS=    0.6292533609E-02
guidesymcheck> mean and sd:         0.3114522987        0.3154705035 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.3201365019        1.3201365019       -3.3507206781
      62        1.3208493433        1.3208493433       -3.8811500009
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42006 E=     -120.6990871922 steps=   46 RMS= 0.60392E-02                               t=     2550.3
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42007 E=     -119.8507130654 steps=  113 RMS= 0.78832E-02                               t=     2550.4
guidesymcheck> mean and sd:         0.3261895940        0.3559856405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8838929979        3.2047423412       -3.7780788028
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42008 E=    -120.061901649516     steps=  182 RMS= 0.67649E-02 Markov E=    -120.698747715059     t=     2550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42009 E=    -120.278220176109     steps=   94 RMS= 0.58051E-02 Markov E=    -120.698747715059     t=     2550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42010 E=    -119.244330492522     steps=  122 RMS= 0.73996E-02 Markov E=    -120.698747715059     t=     2550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42011 E=    -120.350752353734     steps=  101 RMS= 0.72815E-02 Markov E=    -120.698747715059     t=     2550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42012 E=    -119.718999626906     steps=   81 RMS= 0.73312E-02 Markov E=    -120.698747715059     t=     2550.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42013 E=    -120.774104623275     steps=  167 RMS= 0.79744E-02 Markov E=    -120.698747715059     t=     2550.8
guidesymopt> initial guidesym value for identity orientation=    -20.02585549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46990798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04858600     iterations=     9 aa     0.393837E-01    0.916249E-01     1.04291    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59797691     iterations=     8 aa     0.332866       -0.784014       -0.881161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02955809     iterations=     8 aa     -1.03559       -0.938287        0.165752    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59797691     iterations=     9 aa     0.462359       -0.692699       -0.529583    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69742060     iterations=     7 aa     0.514994E-01    -1.41152        0.319596    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69742060     iterations=    15 aa     0.381505        -1.39031        0.700776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92375873     iterations=     6 aa     0.162073        0.571450        0.986578    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30715469     iterations=    15 aa    -0.734563       -0.607427       -0.131112    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30715469     iterations=    13 aa      2.28410        -1.10836        -1.22695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71333905     iterations=    19 aa    -0.230112         1.15877        -1.10151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69742060     iterations=     6 aa     0.288604        -1.40182        0.594486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04858600     iterations=    13 aa     -2.14455         2.27628       -0.148138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59797691     iterations=     8 aa     0.894026         2.49332        -1.08223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71333905     iterations=    15 aa    -0.895391        0.666209        0.206964    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30715469     iterations=    22 aa    -0.989011       -0.178353        -1.07349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59797691     iterations=    12 aa     0.919853        0.471607         2.18724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69742060     iterations=    11 aa    -0.565327         1.69701        0.696323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81987182     iterations=    13 aa    -0.710503         1.08076         1.83569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90130814     iterations=     8 aa    -0.446862        -2.49163         1.51848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52911048     iterations=    13 aa     -2.05098        0.527622        0.911092    
guidesymopt> BEST orientation guidesym value     -21.30715469     for aa      2.284101859        -1.108360821        -1.226945823     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7741046     RMS=    0.7974404583E-02
guidesymcheck> mean and sd:         0.3821407675        0.3409502407 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3460267062        0.2911662016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.2887686355        2.3862025297       -3.3506053938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42014 E=    -120.358435038125     steps=   92 RMS= 0.69233E-02 Markov E=    -120.774104623275     t=     2550.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42015 E=    -120.110301328983     steps=  103 RMS= 0.78750E-02 Markov E=    -120.774104623275     t=     2550.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42016 E=    -119.977718370016     steps=   84 RMS= 0.73729E-02 Markov E=    -120.774104623275     t=     2551.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42017 E=    -120.775040111811     steps=   77 RMS= 0.65934E-02 Markov E=    -120.774104623275     t=     2551.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42018 E=    -120.755155255003     steps=   85 RMS= 0.68821E-02 Markov E=    -120.775040111811     t=     2551.1
guidesymopt> initial guidesym value for identity orientation=    -19.87555451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25920167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59396570     iterations=    21 aa     0.504752        -2.36635       -0.296938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21678540     iterations=     9 aa     0.395464         1.38883       -0.580321E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66371960     iterations=     9 aa    -0.472119        -2.02133        0.288502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39170838     iterations=    15 aa    -0.221215        -1.26847        -1.35467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66371960     iterations=    26 aa      1.35448       -0.142351        -2.13077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48975419     iterations=    14 aa      2.18613        0.430244         1.11596    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25920167     iterations=    11 aa      2.20759        0.496265       -0.586280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58795055     iterations=    13 aa    -0.253366        -1.35753       -0.791413E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18863406     iterations=    19 aa     -2.64816       -0.930524        0.613061    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25920167     iterations=    12 aa      2.32349       -0.920016        -1.15329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18863406     iterations=    13 aa     -1.21776         2.37261       -0.286171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66371960     iterations=    12 aa     -2.09856       -0.692579       -0.937656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66371960     iterations=     8 aa    -0.836863        -1.88630        0.571522E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48975419     iterations=    19 aa     -1.24165       -0.733943         2.19516    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25920167     iterations=    13 aa    -0.813579       -0.490331       -0.391217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48975419     iterations=    11 aa      2.00902       -0.519906        0.598768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32229601     iterations=     9 aa    -0.636158        0.520184       -0.110734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59396570     iterations=    11 aa      2.66941        0.644564         1.02464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48975419     iterations=    15 aa     0.550241        -2.02554       -0.714080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02324311     iterations=    11 aa     0.541504        -2.12628        -1.74848    
guidesymopt> BEST orientation guidesym value     -21.25920167     for aa    -0.8135793746       -0.4903308663       -0.3912167184     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7551553     RMS=    0.6882103772E-02
guidesymcheck> mean and sd:         0.3561734651        0.3146667856 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3782289217        1.3782289217       -3.4697485343
guidesymcheck> mean and sd:         0.3686787506        0.3337274741 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42019 E=    -120.208555732561     steps=  105 RMS= 0.62932E-02 Markov E=    -120.755155255003     t=     2551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42020 E=    -120.078419425247     steps=   91 RMS= 0.77270E-02 Markov E=    -120.755155255003     t=     2551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42021 E=    -120.401706840084     steps=   65 RMS= 0.70018E-02 Markov E=    -120.755155255003     t=     2551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42022 E=    -120.025478517611     steps=  126 RMS= 0.62736E-02 Markov E=    -120.755155255003     t=     2551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42023 E=    -120.406348243798     steps=   97 RMS= 0.64586E-02 Markov E=    -120.755155255003     t=     2551.4
guidesymopt> initial guidesym value for identity orientation=    -19.93806472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33603668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14126185     iterations=    10 aa     0.581514         1.53054        -1.68853    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45114975     iterations=    10 aa      1.54327       -0.996267E-01   -0.541500    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40539697     iterations=    17 aa    -0.771534         2.36874         1.14564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35853422     iterations=    22 aa     0.126514         1.17207         1.81788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65260803     iterations=    13 aa      1.73443       -0.590113         2.12354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16447059     iterations=    11 aa     -1.09576        0.895303        -1.12194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94330499     iterations=    23 aa     -2.02967       -0.438351        0.800686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18177884     iterations=    11 aa      1.30627       -0.448190        -1.51057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35853422     iterations=    18 aa     0.997479       -0.644991        -1.85749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48861113     iterations=    12 aa    -0.874515       -0.188311         2.26454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35853422     iterations=    15 aa     -1.68121        -1.33903        0.253230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35853422     iterations=    12 aa     -1.91176         1.52179        -1.21056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35853422     iterations=     8 aa     0.555744        -2.51127         1.37024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48360171     iterations=     8 aa     0.844631        0.549695       -0.612513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94396138     iterations=     9 aa     0.548050         2.26925        -1.47350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26161763     iterations=    16 aa    -0.634372       -0.996447        -2.65249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48360171     iterations=     9 aa      1.10009        0.915836E-01    -1.50607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31731901     iterations=    20 aa     -1.38474        -1.03835        -2.59816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48861113     iterations=    10 aa    -0.545043        -2.51157       -0.679197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16447059     iterations=    12 aa     -1.01037         1.04093        -1.31048    
guidesymopt> BEST orientation guidesym value     -21.40539697     for aa    -0.7715335150         2.368742585         1.145635885     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4063482     RMS=    0.6458618128E-02
guidesymcheck> mean and sd:         0.3551989610        0.3134027919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3216472139        1.3216472139       -3.6553978633
guidesymcheck> mean and sd:         0.3363302215        0.3016863259 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5071090736        2.8287562875       -3.6553978633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42024 E=    -119.565844115567     steps=  108 RMS= 0.76573E-02 Markov E=    -120.406348243798     t=     2551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42025 E=    -120.482677892415     steps=   61 RMS= 0.71115E-02 Markov E=    -120.406348243798     t=     2551.5
guidesymopt> initial guidesym value for identity orientation=    -19.86930958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29403404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50815653     iterations=     9 aa      2.65314        0.288046        0.867751    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15186607     iterations=     8 aa    -0.577196       -0.709218        0.167631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02449486     iterations=     8 aa      1.27828        -2.06477       -0.801341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29987837     iterations=    14 aa    -0.980331        -1.77187       -0.342457E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15186607     iterations=    10 aa      2.31908        0.264718       -0.724413    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15186607     iterations=    10 aa     -1.03154        0.899083E-01    -1.63049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90135065     iterations=    14 aa    -0.954377         1.16876        0.945511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25056741     iterations=     7 aa      1.38211        0.112735         1.77017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29987837     iterations=    12 aa    -0.874791         1.06972         2.03131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94188232     iterations=    11 aa      1.45414         1.86379         1.63548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50815653     iterations=    18 aa    -0.144164        0.715135       -0.784549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50815653     iterations=    12 aa     0.993998        -2.22719       -0.170009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76657353     iterations=    11 aa      1.94757        0.617358         1.67600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46276965     iterations=    14 aa    -0.888017        -1.32854         1.19314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29403404     iterations=     9 aa     0.884897        0.594316       -0.505756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02915971     iterations=    13 aa    -0.667329       -0.810545        -3.10595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28574152     iterations=     8 aa    -0.827021         1.55250         2.38421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42743603     iterations=     7 aa     0.716709        0.751699        0.593562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42743603     iterations=    20 aa      1.28325        -2.42496         1.53758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29987837     iterations=    18 aa     -1.19630        -1.64020       -0.191883    
guidesymopt> BEST orientation guidesym value     -21.15186607     for aa     -1.031537705        0.8990826323E-01    -1.630493389     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4826779     RMS=    0.7111451981E-02
guidesymcheck> mean and sd:         0.3893082064        0.3528534323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4495267436        1.4495267436       -2.4457676403
guidesymcheck> mean and sd:         0.3613825263        0.2967742042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3364542749        1.4266721677       -3.6792188029
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42026 E=    -120.044149607076     steps=   69 RMS= 0.65306E-02 Markov E=    -120.482677892415     t=     2551.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42027 E=    -120.027434909861     steps=  158 RMS= 0.70248E-02 Markov E=    -120.482677892415     t=     2551.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42028 E=    -120.027945230973     steps=  131 RMS= 0.67343E-02 Markov E=    -120.482677892415     t=     2551.8
guidesymopt> initial guidesym value for identity orientation=    -20.05096646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36115834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20195615     iterations=     7 aa     -1.46207        0.660036        -1.46876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24560786     iterations=     7 aa     -1.09725        -1.70299       -0.402973    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38080005     iterations=     9 aa    -0.856719         1.14298       -0.583472E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16918805     iterations=    11 aa     -2.34784         1.26424        0.255562    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46270287     iterations=    12 aa     -1.95832        -2.59811       -0.271303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31668055     iterations=    10 aa    -0.896303       -0.760117         1.57351    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60407488     iterations=     8 aa     -1.18236        -1.55432        0.599399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53651604     iterations=    12 aa    -0.199839        0.850290        -1.03360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38080005     iterations=     8 aa      1.90461        0.115521E-01     1.29119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53651604     iterations=    11 aa    -0.836687        0.233279        0.973085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24560786     iterations=    12 aa      1.60822       -0.314779        -2.55495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09450936     iterations=     6 aa     0.506494         1.10928         2.30199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53651604     iterations=    11 aa    -0.734525        0.412490        0.523341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38080005     iterations=    10 aa     -1.39305        0.521698        0.873392    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97916680     iterations=    10 aa     0.426172        -1.11844         2.28711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20916072     iterations=     9 aa     -1.19922        0.419782       -0.263800E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97916680     iterations=    10 aa      1.69988        -2.27797        -1.41376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35007606     iterations=    10 aa      1.36796       -0.159344         1.28789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45744317     iterations=    20 aa    -0.606920         1.36368         2.69019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46270287     iterations=    14 aa    -0.203505       -0.469073E-01    0.466271    
guidesymopt> BEST orientation guidesym value     -20.97916680     for aa     0.4261720437        -1.118444104         2.287106356     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0279452     RMS=    0.6734328122E-02
guidesymcheck> mean and sd:         0.4282064014        0.3550436798 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5089246669        1.5089246669       -3.7415252887
guidesymcheck> mean and sd:         0.4193576479        0.3469570513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6919873103        3.0448615402       -3.2911831956
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42029 E=    -120.028661510612     steps=   63 RMS= 0.53860E-02 Markov E=    -120.027945230973     t=     2551.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42030 E=    -118.797830385341     steps=  106 RMS= 0.57513E-02 Markov E=    -120.028661510612     t=     2551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42031 E=    -118.354989762284     steps=  154 RMS= 0.68286E-02 Markov E=    -120.028661510612     t=     2552.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42032 E=    -119.782611709382     steps=  127 RMS= 0.73634E-02 Markov E=    -120.028661510612     t=     2552.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42033 E=    -118.952566632577     steps=   96 RMS= 0.79906E-02 Markov E=    -120.028661510612     t=     2552.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42034 E=    -120.112196597187     steps=   67 RMS= 0.72567E-02 Markov E=    -120.028661510612     t=     2552.1
guidesymopt> initial guidesym value for identity orientation=    -20.36899814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53807906    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57184144     iterations=    13 aa     0.995891         1.53938        -2.01468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86251084     iterations=     5 aa     -2.08875       -0.503237       -0.587272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63045517     iterations=    12 aa     -2.14172        0.577861         1.84961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77131513     iterations=    10 aa      1.70736        -1.59896        0.590357E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51706303     iterations=     9 aa    -0.521580         2.14262         2.05316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53807906     iterations=     9 aa     -3.11271       -0.292005        0.185619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63045517     iterations=     8 aa     -1.56891       -0.634052        -1.79124    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34146094     iterations=    16 aa     0.720790E-01     2.39380        0.900035    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34146094     iterations=    11 aa      2.26482        0.324955       -0.575029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29682982     iterations=     5 aa     0.281549       -0.405543        0.673884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58148630     iterations=     6 aa     -2.45520       -0.196720        0.772683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65657217     iterations=    14 aa     -1.19112        -1.17197         1.03488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53807906     iterations=    12 aa      1.95179         2.35856       -0.138986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40780510     iterations=    10 aa     0.642294       -0.754097        -1.80979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63045517     iterations=    12 aa      2.08250        0.492670        -1.73825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61351761     iterations=     9 aa    -0.621237         1.19400         1.54472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56171968     iterations=     9 aa     0.926324         1.16711       -0.943964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61015011     iterations=    15 aa      1.03182       -0.278090        -1.36818    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61351761     iterations=    13 aa     -2.38639        0.662427        -1.66286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57184144     iterations=    11 aa     0.818384        -1.50706       -0.327569    
guidesymopt> BEST orientation guidesym value     -21.34146094     for aa      2.264820845        0.3249549147       -0.5750287990     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1121966     RMS=    0.7256727377E-02
guidesymcheck> mean and sd:         0.4102928700        0.3662187745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8277155357        1.8277155357       -3.4314289023
guidesymcheck> mean and sd:         0.4494959625        0.4308408711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42035 E=    -118.865497645592     steps=  107 RMS= 0.45982E-02 Markov E=    -120.112196597187     t=     2552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42036 E=    -120.125983971464     steps=   86 RMS= 0.57834E-02 Markov E=    -120.112196597187     t=     2552.3
guidesymopt> initial guidesym value for identity orientation=    -20.34105052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51282403    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54792484     iterations=    16 aa     -1.53658        0.782162         2.51484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36536911     iterations=    21 aa     -1.40134        0.379601         2.50907    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82335122     iterations=     9 aa      1.13645        0.488067E-02    -1.31023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64181875     iterations=    17 aa      1.40390       -0.922494        -1.06939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48309885     iterations=    11 aa      2.10039       -0.517380E-01    0.180669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62000668     iterations=    24 aa    -0.390258         1.71300        0.423372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55722910     iterations=    17 aa     0.186557         1.08248         1.67124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41747811     iterations=     9 aa    -0.809753        0.207449        0.200388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53875761     iterations=    11 aa      1.94771        0.582770         1.60572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50209120     iterations=     8 aa     -1.44464         1.01376        -1.49446    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63577792     iterations=    10 aa    -0.736198E-01    -1.29254        -1.65423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53110330     iterations=    13 aa     -2.20324        0.769504        0.402567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77246849     iterations=    19 aa      2.49585        0.225328        0.834378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63577792     iterations=    17 aa      1.21007        0.824442         2.21967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54792484     iterations=     8 aa    -0.626913        -1.83883        0.114551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46137412     iterations=     9 aa     -2.25457        0.449864E-01     1.45193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53930576     iterations=    13 aa     0.916939        -1.57642        0.882746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30987568     iterations=    10 aa     -1.06677       -0.137997E-01    -2.50738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62000668     iterations=    11 aa      2.25487        0.190103        -1.89164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62000668     iterations=    19 aa     -1.39907       -0.807265        -1.58944    
guidesymopt> BEST orientation guidesym value     -20.82335122     for aa      1.136452538        0.4880668224E-02    -1.310228621     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1259840     RMS=    0.5783389340E-02
guidesymcheck> mean and sd:         0.5402918694        0.3922230032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5146465582        0.3730538281 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42037 E=    -120.111591995689     steps=  124 RMS= 0.79402E-02 Markov E=    -120.125983971464     t=     2552.4
guidesymopt> initial guidesym value for identity orientation=    -20.38130317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08794393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77770469     iterations=    11 aa    -0.299152        0.952848E-01   -0.334902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84504633     iterations=    11 aa     0.418556        0.942271        -2.21302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54425301     iterations=    12 aa    -0.780405         1.30432        0.455939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97728000     iterations=    14 aa     -2.28972        0.288677E-01   -0.873630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66147809     iterations=    12 aa      1.58017       -0.663400        0.767822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84504633     iterations=    10 aa    -0.888743        0.573191E-01     1.38430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84504633     iterations=    12 aa     -1.20205        -2.38114        -1.08923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77770469     iterations=    19 aa     0.454056E-01    0.473616        -3.01749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77822115     iterations=    10 aa     -2.14337       -0.904852         1.31242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77822115     iterations=    16 aa      1.16779         2.18330        -1.51436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77822115     iterations=    26 aa     0.469933        -1.05360       -0.772445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84504633     iterations=     7 aa      2.47610        0.788743         1.00557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66147809     iterations=     9 aa     -1.43923        0.565943        0.854289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66147809     iterations=     7 aa     -1.59040        0.248357         1.19691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36624463     iterations=    19 aa      1.93182         1.05614        0.821618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48994607     iterations=     6 aa      1.07003       -0.408581         2.60838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77770469     iterations=     8 aa    -0.521355         3.15584        0.480869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35148212     iterations=     6 aa      1.80396       -0.886423       -0.419924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45439856     iterations=     8 aa     -1.33550        0.236141         2.74977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63076130     iterations=    10 aa      1.83738        0.544589        -1.83033    
guidesymopt> BEST orientation guidesym value     -21.08794393     for aa    -0.9289182943       -0.2383047195       -0.8667925028     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1115920     RMS=    0.7940201909E-02
guidesymcheck> mean and sd:         0.4529603773        0.3887555665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8795802870        1.8795802870       -3.4369322421
guidesymcheck> mean and sd:         0.4172628649        0.3366963885 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.4389087904        1.8906588834       -3.5686435378
      43        1.6491133204        3.5286936074       -3.4369322421
guidesymcheck> suggest replacing atom       43 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42038 E=     -119.2231919269 steps=   96 RMS= 0.74311E-02                               t=     2552.5
guidesymcheck> suggest replacing atom       64 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42039 E=     -120.1232321185 steps=   80 RMS= 0.76411E-02                               t=     2552.5
guidesymcheck> new minimum improves the energy from     -120.1115920     to     -120.1232321    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42040 E=    -119.798329823441     steps=  101 RMS= 0.79994E-02 Markov E=    -120.123232118526     t=     2552.6
guidesymopt> initial guidesym value for identity orientation=    -20.16036974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49758735    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57059795     iterations=    11 aa    -0.741552E-01   -0.453426        -2.78628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51070294     iterations=    16 aa     0.937042        -1.52066        -1.99578    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57059795     iterations=    13 aa     -2.64812        -1.14440        0.313470    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05840003     iterations=    13 aa      1.13720       -0.396488        -1.96736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42230873     iterations=    15 aa     -2.26902       -0.471421E-01     1.61483    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05840003     iterations=    10 aa      1.65539        -2.11565         1.45283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38246074     iterations=    22 aa     0.762275         1.16276         2.10324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70917368     iterations=    26 aa     -2.27154       -0.611940         1.16280    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10425349     iterations=    21 aa    -0.769425       -0.518478       -0.198869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68160402     iterations=     9 aa      2.26277       -0.669259        0.585607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72287694     iterations=    13 aa    -0.901863        0.686169E-01     1.95372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44736580     iterations=    10 aa      1.41382        -1.45230        0.206264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39688608     iterations=     7 aa      1.46248       -0.734784         1.78845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22006293     iterations=     8 aa    -0.444991       -0.196126        0.155289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72287694     iterations=    14 aa     0.460239        0.766266        -1.89073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51086013     iterations=     6 aa     0.916571         1.17454       -0.995271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40969647     iterations=    10 aa    -0.373519        0.152297        0.769998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38246074     iterations=    10 aa      1.09863        0.349395        0.930525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38246074     iterations=    13 aa     0.192661        -1.38543        -2.12809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49758735     iterations=    14 aa    -0.701188        -1.55510         2.78505    
guidesymopt> BEST orientation guidesym value     -21.10425349     for aa    -0.7694247895       -0.5184782292       -0.1988694769     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7983298     RMS=    0.7999372427E-02
guidesymcheck> mean and sd:         0.4528442147        0.4301078984 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.8246520496        1.8246520496       -3.6359441603
      59        2.1225862593        2.1225862593       -3.2424479618
guidesymcheck> suggest replacing atom       59 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42041 E=     -119.2877848473 steps=   72 RMS= 0.68313E-02                               t=     2552.7
guidesymcheck> suggest replacing atom       43 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42042 E=     -119.6081532822 steps=  114 RMS= 0.69302E-02                               t=     2552.7
guidesymcheck> mean and sd:         0.4270540588        0.3615110574 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5269677413        3.3516197909       -3.3786442092
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42043 E=    -119.011146814086     steps=  109 RMS= 0.64883E-02 Markov E=    -119.798329823441     t=     2552.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42044 E=    -118.956326851677     steps=  100 RMS= 0.73748E-02 Markov E=    -119.798329823441     t=     2552.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42045 E=    -119.325008784743     steps=  118 RMS= 0.52927E-02 Markov E=    -119.798329823441     t=     2552.9
guidesymopt> initial guidesym value for identity orientation=    -20.46120047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10804293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10804293     iterations=    16 aa     0.579926         1.01177        -2.38475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75409176     iterations=    12 aa     0.443929        0.282653         2.04786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79537869     iterations=    13 aa    -0.533687E-01    -1.40280        -1.83337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85901619     iterations=    18 aa     -1.09430         1.66923        -1.70159    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14810990     iterations=    10 aa      1.09442       -0.883354        -2.56528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56695349     iterations=    22 aa     0.491640        0.314192        -1.74941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82451748     iterations=    11 aa      1.26110        -1.57491        -1.25784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64215406     iterations=    13 aa    -0.438597E-01   -0.303126         2.73449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74699271     iterations=    13 aa     -2.50802       -0.488359       -0.553770    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14810990     iterations=    13 aa     0.363412        0.960836        0.805083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58530684     iterations=    24 aa     -1.31779        0.451446         2.35876    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28414849     iterations=    15 aa     0.536453         2.25463        0.687027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39991766     iterations=     7 aa      1.40309         2.05411        0.888666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48817736     iterations=     9 aa    -0.744990        -1.59329        -1.16990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66664857     iterations=    11 aa    -0.113803       -0.147295        -2.83468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69383359     iterations=     7 aa    -0.665278         1.72918        0.848556E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85901619     iterations=    12 aa     -1.61967       -0.329909        0.135793E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22165045     iterations=     8 aa      1.90640        -1.49408        0.353562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48095267     iterations=    13 aa     0.441054        -1.24663        -1.82161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97673101     iterations=    11 aa     0.347883         1.71130       -0.178318    
guidesymopt> BEST orientation guidesym value     -21.28414849     for aa     0.5364527492         2.254630703        0.6870266502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3250088     RMS=    0.5292661887E-02
guidesymcheck> mean and sd:         0.4133294123        0.3553058217 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.3739354813        2.3739354813       -3.6398532908
guidesymcheck> mean and sd:         0.4198282197        0.3046908735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42046 E=    -118.841214940831     steps=  139 RMS= 0.65452E-02 Markov E=    -119.325008784743     t=     2553.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42047 E=    -119.885658985774     steps=   86 RMS= 0.49030E-02 Markov E=    -119.325008784743     t=     2553.1
guidesymopt> initial guidesym value for identity orientation=    -20.56681619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22199046    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36890847     iterations=    13 aa    -0.736266         2.42685         1.15044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64628258     iterations=    11 aa      1.71966        -1.56689         1.08232    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36890847     iterations=    17 aa      1.17713       -0.993325         3.07023    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36890847     iterations=    14 aa     0.683154         2.18955        0.605209    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91500213     iterations=    10 aa     0.923990        0.587734        0.272107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16951821     iterations=    16 aa    -0.529625        -2.42616       -0.976170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77106270     iterations=     9 aa     0.415301       -0.987332E-01    0.741519    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36890847     iterations=    18 aa      1.13009         1.94322        0.368902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45092364     iterations=     8 aa     0.696240        0.307818        0.531502    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82828775     iterations=    11 aa     -1.54565       -0.328414        0.284659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79195271     iterations=    10 aa      1.08690       -0.782537         1.11510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22199046     iterations=     9 aa     0.570759        -2.07698       -0.680820    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36890847     iterations=    28 aa     -1.31976         2.32632         1.29997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98039465     iterations=    11 aa    -0.750580E-01    -1.37458        0.892633E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21826406     iterations=     8 aa      1.09855        -2.13722         1.08885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21826406     iterations=     7 aa     -2.45717        0.276616        -1.20173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77106270     iterations=     9 aa     -2.55607        0.969608        0.141510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01290901     iterations=     9 aa    -0.381228       -0.824927        -2.34903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89237460     iterations=     8 aa     -1.73749        -2.53613        0.259509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85910286     iterations=    14 aa    -0.990565        -1.64900         1.27065    
guidesymopt> BEST orientation guidesym value     -21.36890847     for aa      1.177125757       -0.9933253513         3.070230119     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8856590     RMS=    0.4903017745E-02
guidesymcheck> mean and sd:         0.3883098051        0.2862203700 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4141499226        0.3560256064 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.4923313658        2.5566254398       -3.7589310249
      43        1.8989907149        2.8609666063       -3.6418705593
guidesymcheck> suggest replacing atom       43 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42048 E=     -119.6761561849 steps=   92 RMS= 0.79205E-02                               t=     2553.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42049 E=     -118.8216998948 steps=   86 RMS= 0.68219E-02                               t=     2553.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42050 E=    -118.164304729885     steps=  130 RMS= 0.65246E-02 Markov E=    -119.885658985774     t=     2553.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42051 E=    -119.046658738476     steps=  194 RMS= 0.63239E-02 Markov E=    -119.885658985774     t=     2553.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42052 E=    -120.251332775353     steps=   75 RMS= 0.68634E-02 Markov E=    -119.885658985774     t=     2553.5
guidesymopt> initial guidesym value for identity orientation=    -20.76543944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33572440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92196393     iterations=    15 aa     0.132442E-02    -1.22245        -1.25497    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33572440     iterations=     7 aa    -0.865284        0.543798        0.343024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33572440     iterations=    21 aa     -1.15084       -0.253226         1.74000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91443025     iterations=    10 aa     -1.57549        0.234564       -0.715164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86891911     iterations=     9 aa    -0.277850         1.46862         2.33071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86891911     iterations=     8 aa      1.11583       -0.606234        -1.59595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76951192     iterations=     7 aa      1.40558       -0.961654        -2.39871    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76006585     iterations=    12 aa      1.19203        -1.32032         1.47145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62944716     iterations=    16 aa    -0.710753         2.86541        0.374641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04386557     iterations=     8 aa      1.27292       -0.421286        -2.36917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53046684     iterations=    10 aa     -2.06539         1.45957       -0.651541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91443025     iterations=     8 aa     0.661143         1.64469         1.33776    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33527403     iterations=    19 aa      1.18246         1.89664        0.346638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77559422     iterations=    15 aa    -0.870625         1.21251        -1.54994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08145025     iterations=    19 aa     0.168089         1.04090         1.18254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97456444     iterations=    10 aa     0.125631        0.924250E-02    0.823097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04386557     iterations=    12 aa      1.27528       -0.444502        -2.39523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14230023     iterations=     9 aa    -0.400497         2.48704       -0.571431    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33572440     iterations=    12 aa     -1.37662        -2.19954        -1.41930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91443025     iterations=    17 aa     0.642135E-01     2.59475        -2.51066    
guidesymopt> BEST orientation guidesym value     -21.33572440     for aa    -0.8652841132        0.5437977562        0.3430240047     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2513328     RMS=    0.6863416191E-02
guidesymcheck> mean and sd:         0.4484849284        0.3294477873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4431983995        0.3275307975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4526318428        2.6557963137       -3.5799445132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42053 E=    -119.765363968597     steps=  165 RMS= 0.54611E-02 Markov E=    -120.251332775353     t=     2553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42054 E=    -119.501015778965     steps=   80 RMS= 0.79574E-02 Markov E=    -120.251332775353     t=     2553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42055 E=    -119.848140428004     steps=   85 RMS= 0.77661E-02 Markov E=    -120.251332775353     t=     2553.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42056 E=    -120.251472144033     steps=   63 RMS= 0.57920E-02 Markov E=    -120.251332775353     t=     2553.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42057 E=    -119.883982467100     steps=   80 RMS= 0.64981E-02 Markov E=    -120.251472144033     t=     2553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42058 E=    -119.872469896195     steps=   79 RMS= 0.78307E-02 Markov E=    -120.251472144033     t=     2553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42059 E=    -119.590563544858     steps=  100 RMS= 0.78715E-02 Markov E=    -120.251472144033     t=     2553.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42060 E=    -119.968621007921     steps=   83 RMS= 0.69649E-02 Markov E=    -120.251472144033     t=     2553.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42061 E=    -120.131395654671     steps=  162 RMS= 0.58305E-02 Markov E=    -120.251472144033     t=     2554.0
guidesymopt> initial guidesym value for identity orientation=    -20.71480675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76235834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48789742     iterations=     9 aa     0.583714       -0.214262         2.64911    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13978722     iterations=    11 aa     0.587365         1.02848        0.231587    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81724440     iterations=    11 aa    -0.146963        -1.24406        0.512014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67152771     iterations=     8 aa      2.30823         1.34353       -0.885857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81724440     iterations=    17 aa     0.383982        -1.27594         1.21376    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41806118     iterations=    10 aa     0.686863       -0.960011         2.82437    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41806118     iterations=    17 aa    -0.841067       -0.367250E-01    -1.17315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72048184     iterations=    14 aa     -1.61348        0.191139       -0.542284    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41806118     iterations=    12 aa    -0.318719       -0.760707        0.963252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17774733     iterations=    10 aa     -2.37539        0.650871        0.438101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60252819     iterations=     9 aa     -1.23644         1.70331         1.94405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50759564     iterations=    10 aa     -1.61939        0.363604        -1.12288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94931583     iterations=    10 aa      2.18895        0.337877        -1.80651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17774733     iterations=    11 aa     -2.54724       -0.601457        0.830530    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41806118     iterations=    20 aa      1.34854         1.94869        0.293172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76235834     iterations=     9 aa     0.531174        -1.02106         1.18311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.20650213     iterations=    12 aa      2.56543        0.171861        0.940182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20256900     iterations=    14 aa     -2.02609       -0.715547       -0.287454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66990471     iterations=    10 aa     -2.46463       -0.417045        0.181079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94931583     iterations=     7 aa      1.65384       -0.631940         2.02525    
guidesymopt> BEST orientation guidesym value     -21.41806118     for aa    -0.8410671462       -0.3672501740E-01    -1.173149196     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1313957     RMS=    0.5830453020E-02
guidesymcheck> mean and sd:         0.4133788754        0.3361892654 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3956874007        0.3260852824 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4358111322        1.8813572361       -3.3963604144
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42062 E=    -119.315812610794     steps=   83 RMS= 0.73225E-02 Markov E=    -120.131395654671     t=     2554.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42063 E=    -119.274294516161     steps=  106 RMS= 0.48351E-02 Markov E=    -120.131395654671     t=     2554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42064 E=    -119.856969857726     steps=  120 RMS= 0.78644E-02 Markov E=    -120.131395654671     t=     2554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42065 E=    -118.299902929354     steps=  124 RMS= 0.65984E-02 Markov E=    -120.131395654671     t=     2554.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42066 E=    -119.528391048182     steps=   58 RMS= 0.66137E-02 Markov E=    -120.131395654671     t=     2554.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42067 E=    -119.834005765180     steps=   82 RMS= 0.65273E-02 Markov E=    -120.131395654671     t=     2554.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42068 E=    -118.899347867004     steps=  138 RMS= 0.69437E-02 Markov E=    -120.131395654671     t=     2554.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42069 E=    -119.954869144157     steps=  102 RMS= 0.55493E-02 Markov E=    -120.131395654671     t=     2554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42070 E=    -119.313183151635     steps=   99 RMS= 0.72664E-02 Markov E=    -120.131395654671     t=     2554.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42071 E=    -120.234670488032     steps=   71 RMS= 0.75773E-02 Markov E=    -120.131395654671     t=     2554.6
guidesymopt> initial guidesym value for identity orientation=    -20.54217362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61892351    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92832498     iterations=    11 aa     0.454402        0.917835        0.386241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23273758     iterations=     8 aa      1.69781        0.361253       -0.885909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48847406     iterations=    10 aa    -0.862016E-02     1.37164       -0.484371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65531317     iterations=     5 aa     -1.68119         1.09023         1.46856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35318680     iterations=    13 aa    -0.478048        -1.53589        -2.44760    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94479387     iterations=    19 aa    -0.395489         2.18402       -0.682232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65531317     iterations=     8 aa      2.09003        0.508781        -1.74361    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97048030     iterations=     9 aa     -1.99749       -0.857384       -0.308569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24017344     iterations=     8 aa      1.58010        -1.02627        -1.71494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61892351     iterations=     8 aa     0.628849E-01   -0.359919E-01     1.94913    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02629315     iterations=    11 aa     0.327334E-01   -0.930389         1.93333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35736074     iterations=    20 aa     -2.59234        0.940025       -0.566069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92039147     iterations=    11 aa      1.11381        -2.04915       -0.242578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50003578     iterations=     9 aa    -0.628676         1.94823        0.964749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46023438     iterations=    14 aa     -1.13730        -1.67824         1.28217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46023438     iterations=    10 aa     -1.52666         1.17263       -0.957905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82465885     iterations=     6 aa    -0.184784        -2.14119        -1.04806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79131989     iterations=    11 aa      1.84172        -1.11867        0.450238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92832498     iterations=    15 aa      1.22262       -0.358958        -2.11775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65531317     iterations=     6 aa      1.60173       -0.691363         1.93300    
guidesymopt> BEST orientation guidesym value     -21.02629315     for aa     0.3273336071E-01   -0.9303886345         1.933331952     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2346705     RMS=    0.7577335390E-02
guidesymcheck> mean and sd:         0.4000525801        0.2856057751 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4228192743        0.3372556882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4902163268        2.6611572931       -2.9301726403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42072 E=    -119.116833189125     steps=  116 RMS= 0.65824E-02 Markov E=    -120.234670488032     t=     2554.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42073 E=    -119.986058722526     steps=  152 RMS= 0.58454E-02 Markov E=    -120.234670488032     t=     2554.8
guidesymopt> initial guidesym value for identity orientation=    -20.11109820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38292580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63475118     iterations=    14 aa     0.642961         1.00098        -2.51940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43106955     iterations=    26 aa     -1.41762        0.378171        -2.24464    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75253987     iterations=    19 aa    -0.901144E-03    -1.08537        -1.19933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39527374     iterations=     8 aa      1.90984        -1.56982        -1.72499    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75253987     iterations=     8 aa     0.334447       -0.975158       -0.600423    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88188227     iterations=     8 aa    -0.355861        -2.30519        0.943911    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88188227     iterations=    10 aa     0.334604         1.00362         1.26187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38292580     iterations=     9 aa    -0.142697        0.135325        -2.38487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75253987     iterations=    11 aa    -0.352438E-01    -1.09214        -1.25568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39527374     iterations=     8 aa    -0.525678        -1.13268        0.633549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45414229     iterations=    15 aa     0.168745        -1.92905       -0.735865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49200067     iterations=    18 aa      2.50122       -0.568319        -2.12508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49200067     iterations=    10 aa      1.78841        0.902576        -1.43656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65134515     iterations=     8 aa     -1.45377       -0.440602E-01     1.02543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43106955     iterations=    14 aa    -0.363275        -1.07101        0.368239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26307628     iterations=    15 aa      1.61313        0.556645        0.811687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75253987     iterations=    12 aa     -2.25630        -1.42220         1.47388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65134515     iterations=     7 aa    -0.995689E-01     1.55381        -1.50587    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88188227     iterations=    19 aa     0.480754        0.904662        0.959853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63475118     iterations=    15 aa    -0.999879       -0.399923         2.11988    
guidesymopt> BEST orientation guidesym value     -20.88188227     for aa     0.3346035655         1.003619922         1.261869403     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9860587     RMS=    0.5845375756E-02
guidesymcheck> mean and sd:         0.4349269475        0.3511984613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4973563373        1.4973563373       -3.4493120242
guidesymcheck> mean and sd:         0.4621133462        0.4044220293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0701902401        3.5675465773       -3.4493120242
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42074 E=    -119.363188430853     steps=   62 RMS= 0.79244E-02 Markov E=    -119.986058722526     t=     2554.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42075 E=    -120.174017732047     steps=  254 RMS= 0.67081E-02 Markov E=    -119.986058722526     t=     2555.0
guidesymopt> initial guidesym value for identity orientation=    -19.97625585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44842300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92064823     iterations=     7 aa     -1.63646       -0.345704       -0.438652E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44842300     iterations=    16 aa      1.08207        0.596150         2.68396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40521972     iterations=    10 aa     0.287633        -2.40787         1.01434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19221301     iterations=    11 aa    -0.258521        -2.48692       -0.679062    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44842300     iterations=    16 aa     0.919899         2.32504       -0.952803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20401490     iterations=     8 aa      2.15233       -0.295706E-01    -1.91016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40782542     iterations=    18 aa      1.24593         1.10028        -2.76660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06809748     iterations=    14 aa    -0.955677         1.71262        -1.43786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40782542     iterations=    11 aa     -1.17489        -2.16238        -1.41095    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20401490     iterations=    14 aa     -1.67487         1.12743         1.69570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18975244     iterations=    16 aa    -0.541085         2.23416        0.740067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85955635     iterations=     8 aa     0.198615         1.72267         2.55969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20401490     iterations=    16 aa     -1.23937       -0.972193        -1.11423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06809748     iterations=    20 aa     -1.10474        -1.63014         1.45723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32101708     iterations=    16 aa     -2.30152        -1.93725         1.00727    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56097043     iterations=    20 aa     0.589951         2.15090        0.828913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40521972     iterations=    18 aa      1.05585       -0.436706        -2.02155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44842300     iterations=    20 aa     -1.56698         1.66670        0.154626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20635400     iterations=    17 aa      2.77509        -1.32124        0.187510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20401490     iterations=    13 aa    -0.425005        -1.40980       -0.133006    
guidesymopt> BEST orientation guidesym value     -20.56097043     for aa     0.5899506284         2.150897928        0.8289132874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1740177     RMS=    0.6708142153E-02
guidesymcheck> mean and sd:         0.4796801037        0.3686920148 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2279293595        2.2279293595       -3.4720306990
guidesymcheck> mean and sd:         0.4582178609        0.3663508446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.5884282974        4.8163576569       -3.4720306990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42076 E=    -119.673456540597     steps=   86 RMS= 0.74857E-02 Markov E=    -120.174017732047     t=     2555.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42077 E=    -119.844599672959     steps=   76 RMS= 0.70184E-02 Markov E=    -120.174017732047     t=     2555.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42078 E=    -120.424667855206     steps=   95 RMS= 0.56473E-02 Markov E=    -120.174017732047     t=     2555.2
guidesymopt> initial guidesym value for identity orientation=    -20.34291432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69379736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42684503     iterations=    11 aa     -1.90111         2.58524       -0.939564E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32328399     iterations=    12 aa      1.69966         1.85032       -0.797276E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69379736     iterations=    10 aa     0.241265E-01     1.11419         1.17563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62349478     iterations=     9 aa      2.28763       -0.947096E-01   -0.695946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03648128     iterations=    15 aa      1.44110        0.857628        0.627857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36494181     iterations=    12 aa     0.243265         2.23466       -0.832476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42684503     iterations=    12 aa     0.125305        0.161818E-01    -2.74066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01399317     iterations=     7 aa      1.44871       -0.556317        -1.27580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42684503     iterations=    15 aa    -0.112232        0.432617E-01     2.54512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62349478     iterations=    17 aa      1.25765         1.84008        0.417337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44636572     iterations=     9 aa    -0.375079        -1.19192        -2.37447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03648128     iterations=    10 aa     -1.07381         1.37890        -1.60778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50228592     iterations=     9 aa    -0.952597       -0.369225        -1.36969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49298011     iterations=    34 aa     -2.33475        0.944208        0.470556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28936252     iterations=     9 aa     -1.75271        0.494483        -1.91322    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03648128     iterations=     9 aa      1.19075         1.28269         1.05072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44619826     iterations=    26 aa    -0.384333         1.22163       -0.644334    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69379736     iterations=     7 aa     -2.34269        0.535602        -1.24464    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69379736     iterations=    22 aa      1.14758        0.112866        -1.43910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11305080     iterations=    10 aa     0.146487        -1.47247        0.799214E-02
guidesymopt> BEST orientation guidesym value     -20.69379736     for aa     0.9078625888        0.5533182515       -0.6351944520     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4246679     RMS=    0.5647268587E-02
guidesymcheck> mean and sd:         0.4276774344        0.2891441783 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7692076526        1.7692076526       -3.4157212252
guidesymcheck> mean and sd:         0.4587478701        0.3276422528 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8590369628        3.6282446154       -3.4157212252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42079 E=    -120.424766018866     steps=   74 RMS= 0.61776E-02 Markov E=    -120.424667855206     t=     2555.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42080 E=    -120.530514327884     steps=  116 RMS= 0.74557E-02 Markov E=    -120.424766018866     t=     2555.4
guidesymopt> initial guidesym value for identity orientation=    -20.45536763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88407382    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88407382     iterations=    12 aa    -0.993964       -0.998966E-01    -1.49049    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00805372     iterations=    21 aa      2.28401         1.06117         1.28448    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00805372     iterations=    10 aa      1.71396        -1.30798        0.172055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74192141     iterations=    14 aa      1.44212         2.25473        -1.36840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88407382     iterations=     6 aa    -0.912439       -0.280799        -1.12671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99608124     iterations=     8 aa    -0.769987        -2.00220        0.492516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45956931     iterations=     9 aa     -1.28622       -0.818844        0.754262    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59703897     iterations=     7 aa      1.37822         2.12303         1.66414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58516628     iterations=    12 aa     0.151780       -0.128429E-01     2.86607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99608124     iterations=    14 aa     -1.38671        -1.58575        0.758952E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38912050     iterations=    16 aa     0.413746       -0.609898E-01    0.917877E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88407382     iterations=     8 aa     -1.97895         1.91099         1.32251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49819962     iterations=    13 aa      1.28741        0.550587        0.454050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43502665     iterations=     8 aa     0.949157       -0.400755         1.91209    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00805372     iterations=    15 aa     -1.09252        0.132910E-01     1.43389    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00805372     iterations=    15 aa     0.218435         1.12689        -1.74335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74192141     iterations=     9 aa    -0.655730        -1.12913        -2.48003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69109790     iterations=    12 aa     0.609112         2.63837       -0.909235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40219567     iterations=    10 aa     0.207691        -2.26913       -0.272979E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58705924     iterations=     8 aa     0.767499        -1.21702        0.998006    
guidesymopt> BEST orientation guidesym value     -21.00805372     for aa      1.713955355        -1.307979935        0.1720545470     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5305143     RMS=    0.7455708816E-02
guidesymcheck> mean and sd:         0.4721252914        0.3195029661 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4582329798        0.3007205681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4344912921        1.4612332602       -3.1387775822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42081 E=    -120.529397086746     steps=   59 RMS= 0.76275E-02 Markov E=    -120.530514327884     t=     2555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42082 E=    -119.662295894806     steps=   64 RMS= 0.68791E-02 Markov E=    -120.529397086746     t=     2555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42083 E=    -119.680508529588     steps=  109 RMS= 0.60546E-02 Markov E=    -120.529397086746     t=     2555.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42084 E=    -118.690324207144     steps=  108 RMS= 0.69655E-02 Markov E=    -120.529397086746     t=     2555.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42085 E=    -119.610450785628     steps=  123 RMS= 0.76295E-02 Markov E=    -120.529397086746     t=     2555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42086 E=    -119.935874943148     steps=   88 RMS= 0.78307E-02 Markov E=    -120.529397086746     t=     2555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42087 E=    -120.370806827243     steps=   70 RMS= 0.77724E-02 Markov E=    -120.529397086746     t=     2555.8
guidesymopt> initial guidesym value for identity orientation=    -20.36836470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77229020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55190206     iterations=    10 aa     0.914103       -0.281625        -2.05566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89192236     iterations=     8 aa    -0.114220         1.17871         1.57927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41153112     iterations=     7 aa    -0.132791        -1.66324        0.309011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28181213     iterations=    13 aa    -0.681264E-01     1.64131         1.73731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77229020     iterations=    10 aa      1.10021        0.730488E-01     1.82610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34381503     iterations=     7 aa      1.72922         1.87391       -0.469766    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89192236     iterations=     9 aa     0.201624         1.09055         1.08480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35646232     iterations=    19 aa     0.358642       -0.236287       -0.701009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60398026     iterations=     6 aa      1.97415         1.68408       -0.315179E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77229020     iterations=     9 aa     0.997176         2.25153        -1.08764    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55190206     iterations=     9 aa     -2.31758         1.52713        -1.12681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39059819     iterations=    15 aa     -1.24448       -0.630253E-02    0.443477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55190206     iterations=    12 aa      1.64859        -2.25425         1.13947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77229020     iterations=    10 aa    -0.964644         1.98852       -0.208741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66685246     iterations=    22 aa    -0.377365         2.56355       -0.655821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30853838     iterations=    11 aa      1.89350         2.30882        0.333480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53216696     iterations=    11 aa     -3.11810       -0.321567E-01    0.152022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79974504     iterations=    11 aa      1.04379        0.645258         2.28264    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90716614     iterations=    19 aa     -1.14671       -0.276267         1.89860    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90716614     iterations=    10 aa      2.31111        0.243431E-01    0.914409    
guidesymopt> BEST orientation guidesym value     -20.90716614     for aa     -1.146712253       -0.2762673583         1.898602217     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3708068     RMS=    0.7772440954E-02
guidesymcheck> mean and sd:         0.4719886817        0.3213255001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6241206538        1.6241206538       -3.1941166238
guidesymcheck> mean and sd:         0.4991201266        0.3504297825 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42088 E=    -119.286181737860     steps=   80 RMS= 0.70098E-02 Markov E=    -120.370806827243     t=     2555.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42089 E=    -120.132613586506     steps=   71 RMS= 0.64771E-02 Markov E=    -120.370806827243     t=     2555.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42090 E=    -120.266091673529     steps=   63 RMS= 0.55840E-02 Markov E=    -120.370806827243     t=     2555.9
guidesymopt> initial guidesym value for identity orientation=    -20.49676766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92253668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78598757     iterations=    14 aa     0.435589         2.69621        -1.00941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82259373     iterations=     8 aa     -1.02174         2.70760        -1.59910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48519094     iterations=     5 aa     -1.72770        0.317813E-01   -0.261251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40368845     iterations=     8 aa      1.98861         2.59778       -0.633574    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19840558     iterations=    11 aa    -0.974363        0.339235        0.922105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44277855     iterations=     6 aa      2.23897       -0.875826        0.186979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39491981     iterations=     8 aa     -1.55222        -1.73472         1.42002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48519094     iterations=     9 aa     0.865203        -1.53649        -1.92278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51998227     iterations=     8 aa     0.864323E-01    0.178091        -1.19067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83664697     iterations=    10 aa     -1.73283         1.42298        0.272153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29092641     iterations=    11 aa     -1.69980       -0.834293        -1.92748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57443536     iterations=    11 aa     0.928019E-01    0.400912E-01     2.44941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78598757     iterations=    10 aa     -1.92717         1.43698       -0.148354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27305278     iterations=    10 aa     0.863180         1.19064        0.725132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66289718     iterations=     9 aa     0.726465        0.362844       -0.691487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48979863     iterations=    15 aa     0.254836        0.451843        -2.66563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91801119     iterations=    10 aa      1.09475        0.129178        -1.29154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39491981     iterations=     5 aa     -1.96494        0.293243        0.256799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82259373     iterations=    10 aa    -0.663854        -2.14763        0.850622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91801119     iterations=    11 aa    -0.102850         1.13043         1.50299    
guidesymopt> BEST orientation guidesym value     -21.19840558     for aa    -0.9743626656        0.3392346236        0.9221047449     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2660917     RMS=    0.5584023981E-02
guidesymcheck> mean and sd:         0.4508588816        0.3482435529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5127465013        1.5127465013       -3.0505875797
guidesymcheck> mean and sd:         0.4388393726        0.3292695013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4271511700        1.4473544654       -3.0918809211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42091 E=    -119.899343344844     steps=  104 RMS= 0.73190E-02 Markov E=    -120.266091673529     t=     2556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42092 E=    -120.035109249169     steps=   82 RMS= 0.66215E-02 Markov E=    -120.266091673529     t=     2556.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42093 E=    -120.266268419886     steps=   61 RMS= 0.60575E-02 Markov E=    -120.266091673529     t=     2556.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42094 E=    -120.262696840622     steps=  120 RMS= 0.72434E-02 Markov E=    -120.266268419886     t=     2556.2
guidesymopt> initial guidesym value for identity orientation=    -20.25898998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91463030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52018275     iterations=     8 aa    -0.137366E-01    0.579414         1.87890    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45413505     iterations=     8 aa      1.24836         1.09550         1.44141    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93258526     iterations=    12 aa    -0.141506E-01    0.379277        -1.39345    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93923274     iterations=    19 aa     -1.40645        -2.92907         1.24411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50931658     iterations=    13 aa      1.13915         1.47912        0.163377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50931658     iterations=    17 aa    -0.990471       -0.811004       -0.189756    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93923274     iterations=    19 aa     0.764197       -0.331442        0.912527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93258526     iterations=    10 aa     -2.33501        -2.04177       -0.546961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91463030     iterations=     9 aa     0.339222        -1.19398         2.24354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72451967     iterations=     8 aa     0.298542         1.82525         1.94659    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19071121     iterations=    10 aa      1.25759       -0.165051        -1.76430    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70674041     iterations=    13 aa     0.532946        0.637014        0.610261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72451967     iterations=    14 aa     0.727031        -1.75058        -2.03205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91463030     iterations=    17 aa      2.12467        0.579574       -0.382394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93258526     iterations=    10 aa    -0.407089       -0.340882         3.00727    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19071121     iterations=    12 aa      1.28762       -0.654228        -2.32790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99836472     iterations=    22 aa      1.93855       -0.931111        0.431862    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19071121     iterations=     7 aa      3.20850       -0.563023         1.69396    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91463030     iterations=    12 aa    -0.720896       -0.645287        0.232039    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19071121     iterations=     7 aa     -1.13062        -1.72131        0.154041    
guidesymopt> BEST orientation guidesym value     -21.19071121     for aa     -1.130620176        -1.721310966        0.1540409330     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2626968     RMS=    0.7243385838E-02
guidesymcheck> mean and sd:         0.4271675410        0.3601757463 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6332103821        1.6332103821       -3.4315328830
      28        2.0137944041        2.0137944041       -3.8389045276
guidesymcheck> suggest replacing atom       28 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42095 E=     -119.0538982042 steps=   70 RMS= 0.73215E-02                               t=     2556.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42096 E=     -120.4119019368 steps=   81 RMS= 0.70668E-02                               t=     2556.3
guidesymcheck> mean and sd:         0.4512473439        0.3768034752 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3034869366        4.3172813407       -3.7373289032
guidesymcheck> new minimum improves the energy from     -120.2626968     to     -120.4119019    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42097 E=    -120.411419315328     steps=   77 RMS= 0.76554E-02 Markov E=    -120.411901936757     t=     2556.3
guidesymopt> initial guidesym value for identity orientation=    -20.36324637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27111653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53490335     iterations=     9 aa     0.502317        0.943224E-01    -1.04561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64305232     iterations=     8 aa      2.62487       -0.394413        -1.58129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56810094     iterations=    10 aa     -1.50598        0.780142       -0.371423    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64201227     iterations=     9 aa      2.85920       -0.344873         1.06382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15940274     iterations=    15 aa     -1.99273         1.88980        -1.61543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64305232     iterations=    12 aa     0.209980E-01    -1.08345        0.395079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94234919     iterations=    25 aa     -1.62633         1.43710        0.115284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71932266     iterations=    10 aa     0.230679       -0.260377E-01    -3.11998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58368226     iterations=     9 aa      2.22718         1.19677       -0.565250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02725898     iterations=    10 aa      2.13541        -1.33378        -1.22508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02725898     iterations=    11 aa     0.259633        -1.16643         2.08806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64201227     iterations=    14 aa      2.65376         2.23589        0.971031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15940274     iterations=     7 aa     0.217852         1.08759        0.931514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64305232     iterations=    11 aa      1.13591       -0.732023         2.10999    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27111653     iterations=    12 aa      2.14259         1.53991         1.47450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57515560     iterations=    10 aa      2.28159        0.759284E-01    0.153367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94234919     iterations=    18 aa     -1.54908        -2.61676         1.54236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73942881     iterations=     7 aa     -1.02027        -2.21900        0.781944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02725898     iterations=    15 aa      1.25839        -2.67630        -1.51676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21772531     iterations=    14 aa      1.00258        0.121286        0.289432    
guidesymopt> BEST orientation guidesym value     -21.27111653     for aa      2.142585691         1.539906198         1.474503074     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4114193     RMS=    0.7655443516E-02
guidesymcheck> mean and sd:         0.4044926713        0.2943686562 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.2961869471        1.2961869471       -2.7404089374
      28        1.3147573424        1.3147573424       -3.7378790667
guidesymcheck> suggest replacing atom       28 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42098 E=     -120.4119593507 steps=   80 RMS= 0.72808E-02                               t=     2556.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42099 E=     -120.2149174828 steps=   67 RMS= 0.65089E-02                               t=     2556.5
guidesymcheck> mean and sd:         0.4220258269        0.3204270753 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42100 E=    -120.078582606560     steps=   72 RMS= 0.71358E-02 Markov E=    -120.411419315328     t=     2556.5
guidesymopt> initial guidesym value for identity orientation=    -20.05613846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90533585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22862916     iterations=     9 aa     0.202299        -1.39570        0.344480    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41145874     iterations=     8 aa      2.33979        -1.47338        0.796631E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44539493     iterations=    10 aa     0.465133        0.853021         1.05231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44539493     iterations=    11 aa    -0.759056E-01     1.13565         2.07436    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01174092     iterations=    10 aa     0.125141        -2.27135       -0.799404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18276055     iterations=    16 aa      1.63952       -0.909479       -0.277129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22862916     iterations=    11 aa    -0.644127         1.66227        0.631481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80856862     iterations=    13 aa      1.03090        0.921988         2.57049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25299583     iterations=    13 aa    -0.110625         2.78812        -1.04402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61473943     iterations=    12 aa     -2.48294         1.94943         1.60966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14399056     iterations=    12 aa      1.56038         2.55023       -0.250682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40313039     iterations=    15 aa    -0.945415        -2.28450       -0.412905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44852121     iterations=     8 aa      1.73693       -0.538582       -0.549425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20067307     iterations=     9 aa     0.863509         1.36111         1.76170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90533585     iterations=    10 aa     -2.19234        0.759448        0.718185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76195174     iterations=    10 aa     -1.51410         1.15927         2.66938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33909660     iterations=    10 aa     0.377829        -2.98078        0.538339E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22862916     iterations=     9 aa      1.83883       -0.412862         2.20630    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01174092     iterations=    19 aa     0.131027         1.10806        -1.61249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18276055     iterations=    17 aa      1.89387        0.148191        0.527419    
guidesymopt> BEST orientation guidesym value     -21.01174092     for aa     0.1251410393        -2.271349998       -0.7994044404     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0785826     RMS=    0.7135796128E-02
guidesymcheck> mean and sd:         0.4637668551        0.4012735306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7547477007        1.7547477007       -3.5506560275
guidesymcheck> mean and sd:         0.4928934545        0.4708041922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9537615023        3.3690650120       -3.5568673276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42101 E=    -118.856608713531     steps=   71 RMS= 0.73784E-02 Markov E=    -120.078582606560     t=     2556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42102 E=    -120.164438988886     steps=  157 RMS= 0.56371E-02 Markov E=    -120.078582606560     t=     2556.7
guidesymopt> initial guidesym value for identity orientation=    -20.01796169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05037254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41345020     iterations=     9 aa    -0.465266       -0.959163         1.22138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02068120     iterations=    12 aa     -1.83814         1.06371         1.52944    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05037254     iterations=    13 aa     -1.53375       -0.943814        -3.23397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16765726     iterations=    10 aa     -1.72954       -0.618875        0.644961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33571816     iterations=    12 aa     0.492845        0.621772        -1.49766    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05037254     iterations=    19 aa     -1.73498         1.30212        0.657879E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28861030     iterations=    12 aa     0.667242        0.465547         1.52386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82631653     iterations=     9 aa     -1.90692        -1.98518        -1.45446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16140430     iterations=     6 aa      1.72954        -2.51648        0.127297    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05037254     iterations=    18 aa    -0.114147        -1.12539        -1.76485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01983050     iterations=     8 aa      2.00711         1.12346        -1.77246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50262112     iterations=    17 aa      1.28670       -0.120498        -1.46178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47285101     iterations=     9 aa     0.276625        0.918300        0.844641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82631653     iterations=     8 aa     0.746906         1.09518        -2.45921    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05037254     iterations=    21 aa     -1.51623         1.55325       -0.110352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69975527     iterations=     8 aa     0.997341         2.38235       -0.937383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21594019     iterations=    13 aa     0.767552         1.89026         1.51373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03320881     iterations=    17 aa     -1.39211         1.40173        -2.24001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02221801     iterations=    13 aa      1.46935         1.11974        -1.22371    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69975527     iterations=    15 aa     -1.05060       -0.698091        -2.99454    
guidesymopt> BEST orientation guidesym value     -21.05037254     for aa    -0.1761023070         2.307592961       -0.8725338802     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1644390     RMS=    0.5637085725E-02
guidesymcheck> mean and sd:         0.4380142396        0.2977400193 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4590411906        0.3821511484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.5005947783        3.7413179769       -3.8271892339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42103 E=    -120.167329851294     steps=   57 RMS= 0.59849E-02 Markov E=    -120.164438988886     t=     2556.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42104 E=    -119.112758341140     steps=   95 RMS= 0.75495E-02 Markov E=    -120.167329851294     t=     2556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42105 E=    -120.352628744464     steps=   72 RMS= 0.71753E-02 Markov E=    -120.167329851294     t=     2556.8
guidesymopt> initial guidesym value for identity orientation=    -20.03793473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87603603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69131242     iterations=    12 aa     0.234069         1.16797         1.05989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69131242     iterations=    17 aa      1.00916        0.534811       -0.513087    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01681924     iterations=     9 aa     0.230621        -2.25641       -0.779867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69131242     iterations=    22 aa     -1.70713         2.16471        -1.73332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28391721     iterations=     8 aa     0.270985        -1.37528        0.420892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87603603     iterations=    13 aa     0.539893       -0.568983        0.371196    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01681924     iterations=     9 aa     0.356875        -2.22171       -0.719205    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01681924     iterations=    14 aa      2.03718       -0.809440        0.453041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31701715     iterations=     8 aa      2.14186       -0.657717        -2.15042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31701715     iterations=    13 aa    -0.121650         1.64187        0.612498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35059516     iterations=    15 aa    -0.121574        -1.85888        -2.04841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22780087     iterations=     7 aa    -0.330043        0.730864         2.72997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22441384     iterations=    20 aa      1.88163       -0.995767        -1.59354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69131242     iterations=    15 aa     0.872703        -2.18727         1.37413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53158876     iterations=    17 aa      1.19872        -2.27465        -1.07146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45161756     iterations=     6 aa     -1.65144        -1.65689        0.309454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69131242     iterations=    14 aa      1.82884        -1.91034         1.67231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69131242     iterations=    15 aa      1.24321       -0.935953        -2.43308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34964930     iterations=     9 aa      1.53063        0.889987        0.621247    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01681924     iterations=    11 aa     -1.00967        0.223025         1.01716    
guidesymopt> BEST orientation guidesym value     -21.01681924     for aa     0.2306206840        -2.256413564       -0.7798671338     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3526287     RMS=    0.7175327070E-02
guidesymcheck> mean and sd:         0.4313136832        0.3268814724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6123526788        1.6123526788       -3.8423502603
guidesymcheck> mean and sd:         0.4436945304        0.3467605511 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.4916697847        1.9137200542       -3.8969005881
      45        1.7144855837        1.8541019801       -3.7050213513
guidesymcheck> suggest replacing atom       45 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42106 E=     -119.3113271599 steps=  103 RMS= 0.59698E-02                               t=     2556.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42107 E=     -118.5577329126 steps=   79 RMS= 0.77743E-02                               t=     2557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42108 E=    -118.731059168686     steps=   86 RMS= 0.62162E-02 Markov E=    -120.352628744464     t=     2557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42109 E=    -120.364091811833     steps=  106 RMS= 0.76751E-02 Markov E=    -120.352628744464     t=     2557.1
guidesymopt> initial guidesym value for identity orientation=    -20.09686558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70859477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28433875     iterations=     9 aa     0.916467        -2.82349        0.130270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27115840     iterations=    10 aa     0.947167        -1.08557        -1.36050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35769374     iterations=    11 aa    -0.778238        -2.93515       -0.575463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65720415     iterations=    13 aa      1.30335         1.71942        0.495775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36173207     iterations=     6 aa      1.78928       -0.106300E-01    0.502392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48987015     iterations=    11 aa     0.703738         1.16760        -1.42138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24187124     iterations=    14 aa    -0.141443        -3.02105         1.09092    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76456206     iterations=    10 aa    -0.557710       -0.831154         1.63824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70859477     iterations=     9 aa    -0.833385         2.25363       -0.237000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70859477     iterations=    16 aa     -1.96189        -2.44287         1.18636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65720415     iterations=    16 aa      1.88439        -1.59420        -1.29563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19591200     iterations=     8 aa      1.70506        -2.49071        0.920875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27070582     iterations=    10 aa     -1.18110         1.94628        -1.87315    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76456206     iterations=    10 aa    -0.855697        0.311845       -0.831171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10040204     iterations=    13 aa     0.273708       -0.150197         1.92370    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76456206     iterations=    13 aa    -0.662320        -3.03301        -1.39586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26008253     iterations=     9 aa      2.85253       -0.227201        0.918807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28978347     iterations=    13 aa     -1.72642       -0.999733         2.03203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48310339     iterations=    21 aa     -1.38664         1.33103         1.65209    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77632746     iterations=    12 aa     -1.14554         1.88537       -0.333880    
guidesymopt> BEST orientation guidesym value     -20.77632746     for aa     -1.145542381         1.885367290       -0.3338799339     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3640918     RMS=    0.7675114452E-02
guidesymcheck> mean and sd:         0.4891428113        0.3101997155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6201309193        1.6201309193       -3.8026956034
guidesymcheck> mean and sd:         0.4746801631        0.3423373681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.3273418319        3.9474727511       -3.8026956034
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42110 E=    -119.788633441819     steps=  120 RMS= 0.73212E-02 Markov E=    -120.364091811833     t=     2557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42111 E=    -119.225944138785     steps=  101 RMS= 0.74436E-02 Markov E=    -120.364091811833     t=     2557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42112 E=    -120.283793284405     steps=  104 RMS= 0.62381E-02 Markov E=    -120.364091811833     t=     2557.3
guidesymopt> initial guidesym value for identity orientation=    -20.29257240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60814047    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59469762     iterations=     9 aa     -1.65337        -1.25494       -0.166844    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78379249     iterations=     7 aa      2.29431         1.28972         1.25713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10227039     iterations=    10 aa     -2.04522         1.82167        0.872093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26221670     iterations=    13 aa     -1.89319        -1.89920        0.283689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59469762     iterations=     7 aa      1.80376        -1.96330         1.57891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59469762     iterations=    20 aa    -0.934688        -1.87548        0.394461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59469762     iterations=    15 aa    -0.750239        -1.97498        0.513469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78379249     iterations=     7 aa      2.40554        0.359165        0.977345    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78379249     iterations=     8 aa     0.721917E-01     1.02405        -1.54638    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78379249     iterations=     6 aa     0.407243         1.05608        -2.07944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46128783     iterations=    15 aa     -1.81587        0.620770        0.413909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59469762     iterations=    13 aa      1.22301        -2.16861         1.42159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29425456     iterations=    16 aa      1.76335       -0.309851        0.286141    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78379249     iterations=    14 aa     -1.00629        0.379735E-01     1.41216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29425456     iterations=     7 aa     0.541182         1.81908        -2.33824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30400570     iterations=    14 aa    -0.837804E-01   -0.148586       -0.587073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28728952     iterations=     9 aa      1.80921        0.305853       -0.476145    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78379249     iterations=     9 aa    -0.601089        0.693429       -0.100467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42944668     iterations=    13 aa    -0.933281         1.94900       -0.856480    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46128783     iterations=    19 aa    -0.993769         1.65898       -0.535013    
guidesymopt> BEST orientation guidesym value     -20.78379249     for aa     0.7219169156E-01     1.024053855        -1.546375628     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2837933     RMS=    0.6238106127E-02
guidesymcheck> mean and sd:         0.4540119781        0.3085416140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4312238390        1.4312238390       -3.3947682356
guidesymcheck> mean and sd:         0.4908508562        0.3695355259 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7670841978        2.1698998352       -3.7533884537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42113 E=    -118.854010537008     steps=   65 RMS= 0.67962E-02 Markov E=    -120.283793284405     t=     2557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42114 E=    -119.630709338938     steps=  201 RMS= 0.64209E-02 Markov E=    -120.283793284405     t=     2557.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42115 E=    -119.751862932837     steps=  124 RMS= 0.70814E-02 Markov E=    -120.283793284405     t=     2557.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42116 E=    -118.275291173726     steps=   84 RMS= 0.54563E-02 Markov E=    -120.283793284405     t=     2557.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42117 E=    -120.113779603446     steps=   54 RMS= 0.72027E-02 Markov E=    -120.283793284405     t=     2557.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42118 E=    -119.533409731238     steps=   93 RMS= 0.68307E-02 Markov E=    -120.283793284405     t=     2557.7
guidesymopt> initial guidesym value for identity orientation=    -20.25145458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53774903    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53774903     iterations=    10 aa      1.11279       -0.324725         1.56404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29645301     iterations=    11 aa    -0.898829         2.14377        0.813218    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53492203     iterations=    14 aa      2.40529       -0.865471        -1.04025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23041596     iterations=     9 aa    -0.123911         1.87957         2.28855    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59273870     iterations=     8 aa     -2.35832        -1.23238        -1.59947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31949394     iterations=     7 aa    -0.750635         2.67174        0.775264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53774903     iterations=     9 aa     0.231176E-01    -1.05467       -0.720817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54911055     iterations=    11 aa     0.361417         1.41549        -1.41345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53492203     iterations=    10 aa     -2.28979         1.87779         1.34239    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76393759     iterations=    19 aa      1.09372        0.286065         1.73211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12129553     iterations=     6 aa    -0.754356        0.272172       -0.108419    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79655988     iterations=    19 aa      1.29663         2.82616         1.48535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74875167     iterations=    15 aa     -2.20284        0.332998       -0.979282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24381318     iterations=    14 aa     0.441689E-01    -1.90211         2.28286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38445879     iterations=     9 aa      1.95495        0.354692        -1.62718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15376631     iterations=    10 aa     -1.03002         1.22546         1.91999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58614408     iterations=    10 aa    -0.858663        0.789051        -1.81706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21421450     iterations=     8 aa     0.476541       -0.647989         1.14115    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79655988     iterations=    10 aa      2.05347         1.82057         1.38771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31007118     iterations=    15 aa      3.03447        0.341522        0.393255    
guidesymopt> BEST orientation guidesym value     -20.79655988     for aa      1.296632445         2.826163202         1.485350702     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5334097     RMS=    0.6830657841E-02
guidesymcheck> mean and sd:         0.4434641972        0.3099132756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6015792064        1.6015792064       -3.4884037365
guidesymcheck> mean and sd:         0.4226398957        0.2607279911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42119 E=    -119.685202398123     steps=  121 RMS= 0.59634E-02 Markov E=    -119.533409731238     t=     2557.8
guidesymopt> initial guidesym value for identity orientation=    -20.33869713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06885968    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06885968     iterations=    15 aa     -1.00102        0.221702         1.02892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70252165     iterations=    11 aa     0.581736        -2.21353        0.821561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42750274     iterations=     8 aa     -1.19002        -1.17197        0.230480E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70444944     iterations=     9 aa     0.739245        -1.20345        0.624628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70252165     iterations=     8 aa     0.773144E-01     1.00164        0.743053    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06885968     iterations=    15 aa      2.15839       -0.557505        0.594739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48712915     iterations=    14 aa      2.76932       -0.999520        0.299844    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06885968     iterations=    13 aa      1.10651         1.02674        -2.84193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92913101     iterations=    12 aa     0.856097       -0.187999E-01     1.48965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39072848     iterations=    16 aa      1.51559        0.474240        0.476860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63395316     iterations=    15 aa     -2.21277       -0.184014       -0.790843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52036391     iterations=     9 aa     -2.31353        0.673786        -1.74931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48712915     iterations=    10 aa      3.02088        0.377430        0.403097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63588091     iterations=    10 aa      2.35241       -0.926672       -0.910976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64926395     iterations=    12 aa     0.417131       -0.854946         2.48280    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06885968     iterations=     9 aa     -1.12580       -0.405556         2.03491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60804955     iterations=    14 aa      1.78886       -0.566366         1.05831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68203567     iterations=     8 aa    -0.929991        0.682826E-01   -0.349131    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06885968     iterations=    11 aa    -0.724021        -2.33850        -1.15267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63705484     iterations=     9 aa    -0.304702        -1.11938        -1.83687    
guidesymopt> BEST orientation guidesym value     -21.06885968     for aa      1.106514503         1.026744589        -2.841928236     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6852024     RMS=    0.5963420264E-02
guidesymcheck> mean and sd:         0.4330631286        0.2907569873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4109864906        0.2475942288 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42120 E=    -118.744207143195     steps=  172 RMS= 0.77310E-02 Markov E=    -119.685202398123     t=     2557.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42121 E=    -118.839439043375     steps=  105 RMS= 0.79975E-02 Markov E=    -119.685202398123     t=     2558.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42122 E=    -118.857472187528     steps=  149 RMS= 0.72042E-02 Markov E=    -119.685202398123     t=     2558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42123 E=    -119.372724781794     steps=  109 RMS= 0.64317E-02 Markov E=    -119.685202398123     t=     2558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42124 E=    -118.595691728717     steps=  207 RMS= 0.53472E-02 Markov E=    -119.685202398123     t=     2558.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42125 E=    -119.148727229556     steps=   98 RMS= 0.50826E-02 Markov E=    -119.685202398123     t=     2558.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42126 E=    -119.655765981088     steps=  143 RMS= 0.69464E-02 Markov E=    -119.685202398123     t=     2558.4
guidesymopt> initial guidesym value for identity orientation=    -20.19852343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84156036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81875711     iterations=     9 aa      2.26879        0.278012        0.977787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07135208     iterations=    14 aa    -0.806756        -2.87879       -0.655052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13891103     iterations=     8 aa      1.31774       -0.887971        0.988454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46038684     iterations=     9 aa    -0.895535       -0.516439       -0.292987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11965503     iterations=    11 aa     -1.72149        0.855408         1.88485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18720972     iterations=    12 aa     -2.62267        0.194394       -0.441109    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84156036     iterations=     9 aa    -0.776633       -0.925321        -2.50783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74166536     iterations=    13 aa     -1.66449       -0.177011E-01    0.870600E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56418223     iterations=    11 aa      1.66674        -2.15649         1.50156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98268323     iterations=     8 aa     0.422151E-01     1.96457        -1.70295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48782760     iterations=    14 aa    -0.895377        0.745598         2.61868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25746512     iterations=     8 aa     0.903676E-01    0.117163        -1.29801    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84156036     iterations=    12 aa     -2.45833       -0.115537        0.940955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41648181     iterations=    14 aa     0.292896         1.95979         1.02189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25327606     iterations=    10 aa    -0.314536E-01   -0.575010E-01     1.13358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46038684     iterations=    14 aa      1.90965        -1.80772        -1.47526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81875711     iterations=    18 aa    -0.539271        0.892627       -0.529708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46038684     iterations=    13 aa    -0.219112         2.33043         1.10001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41648181     iterations=    14 aa    -0.185998        -1.40002         1.29863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15287522     iterations=    12 aa     -2.01639        0.945970       -0.735023    
guidesymopt> BEST orientation guidesym value     -20.84156036     for aa     -2.319810309        0.4726295282        0.7164076671     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6557660     RMS=    0.6946418806E-02
guidesymcheck> mean and sd:         0.4809588577        0.3678118723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7314529255        1.7314529255       -3.3403070588
guidesymcheck> mean and sd:         0.4489957380        0.3065097362 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42127 E=    -118.928847409395     steps=   86 RMS= 0.59130E-02 Markov E=    -119.655765981088     t=     2558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42128 E=    -119.306555850050     steps=  128 RMS= 0.75273E-02 Markov E=    -119.655765981088     t=     2558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42129 E=    -120.266850178764     steps=  133 RMS= 0.74794E-02 Markov E=    -119.655765981088     t=     2558.6
guidesymopt> initial guidesym value for identity orientation=    -19.97967407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00937398    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41235601     iterations=    15 aa      2.20269        -1.62264        -1.45865    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47833530     iterations=     8 aa      2.26539        0.598542         1.08178    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47833530     iterations=     8 aa     0.301447        -2.22271       -0.833649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30957119     iterations=    12 aa    -0.285923         2.36253       -0.654229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27951586     iterations=     8 aa     -2.35753        0.148221       -0.805663    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92885359     iterations=     9 aa     -2.41519        0.185562        -1.36198    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47833530     iterations=    21 aa      1.03633        -1.88329       -0.421050    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47833530     iterations=     9 aa    -0.935769        -1.32565         2.88355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33543951     iterations=    10 aa     0.670936        -1.69613        -1.79150    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.47833530     iterations=    16 aa     0.531617         1.21510        -2.26337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30957119     iterations=    25 aa    -0.347580E-01   -0.948275        -1.50209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99423549     iterations=     8 aa      1.03929        -2.89083       -0.304659E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47833530     iterations=    11 aa     0.362480        -2.20389       -0.803360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23792384     iterations=    17 aa      1.42000         1.20550       -0.128765E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01246202     iterations=    32 aa     0.607380       -0.966833       -0.900095E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86036629     iterations=    15 aa     0.161217         1.65875       -0.298285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41235601     iterations=     6 aa    -0.772938       -0.615168       -0.403776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33543951     iterations=    12 aa     -1.46064       -0.894490        0.876238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41235601     iterations=     9 aa      1.64709         1.41094       -0.211538    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41235601     iterations=    26 aa     0.703609        -1.05927         2.27229    
guidesymopt> BEST orientation guidesym value     -20.47833530     for aa     0.5316172157         1.215101687        -2.263366766     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2668502     RMS=    0.7479419427E-02
guidesymcheck> mean and sd:         0.4890492922        0.3414297076 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.6265879110        1.6265879110       -3.6082311844
      45        1.6499183728        1.6499183728       -3.2786173580
guidesymcheck> suggest replacing atom       45 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42130 E=     -119.9405470703 steps=   74 RMS= 0.77392E-02                               t=     2558.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42131 E=     -119.5100951619 steps=  150 RMS= 0.75975E-02                               t=     2558.8
guidesymcheck> mean and sd:         0.4456308949        0.2831249002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4467560355        1.7072760038       -2.5458909528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42132 E=    -119.431946810144     steps=  124 RMS= 0.71523E-02 Markov E=    -120.266850178764     t=     2558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42133 E=    -120.270298148714     steps=   89 RMS= 0.68762E-02 Markov E=    -120.266850178764     t=     2558.9
guidesymopt> initial guidesym value for identity orientation=    -20.02836172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13339932    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28848255     iterations=    15 aa     0.827821        -1.41075        -1.62669    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40111235     iterations=    19 aa      1.25619         2.36098        -1.11678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94805205     iterations=    11 aa     -1.00830         1.42317        0.766964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35821074     iterations=     8 aa     0.422100        -2.44074        0.818091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16495545     iterations=    13 aa     -2.67194       -0.928808E-01   -0.441641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17020734     iterations=     7 aa    -0.988206        0.956002        0.746743    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45466801     iterations=     7 aa      2.17348         1.15457         1.25640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94805205     iterations=     5 aa    -0.743827         1.54118        0.521448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22874940     iterations=    14 aa    -0.469154        0.726373         2.10342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35821074     iterations=    10 aa     0.392694        -2.44111        0.808208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44768124     iterations=     9 aa     -2.02389         1.82746         1.45359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88515268     iterations=     7 aa     0.369006       -0.776164         1.13725    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.45466801     iterations=    18 aa     -1.99213        -2.01367        -1.56176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88515268     iterations=     7 aa     0.264630       -0.798243        0.905240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90623822     iterations=    11 aa    -0.318424        -1.76496       -0.165068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11625422     iterations=    10 aa     0.600210       -0.248524        -2.73819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17020734     iterations=     8 aa      2.05381       -0.321712         1.42811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36531777     iterations=     9 aa     0.942734       -0.944190        -2.72854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11150427     iterations=     9 aa    -0.962188        -1.57431        -2.64785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28848255     iterations=    14 aa    -0.142399E-01    -2.01331        -2.36459    
guidesymopt> BEST orientation guidesym value     -20.45466801     for aa     -1.992130584        -2.013669900        -1.561758233     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2702981     RMS=    0.6876153677E-02
guidesymcheck> mean and sd:         0.4672099187        0.3031219425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4070490632        1.4070490632       -3.1467698010
guidesymcheck> mean and sd:         0.5089479375        0.3582136132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6523961995        2.4440823533       -3.6062321081
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42134 E=    -118.860667487040     steps=   91 RMS= 0.77619E-02 Markov E=    -120.270298148714     t=     2559.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42135 E=    -119.686875782420     steps=   76 RMS= 0.53346E-02 Markov E=    -120.270298148714     t=     2559.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42136 E=    -118.963947172200     steps=   98 RMS= 0.66974E-02 Markov E=    -120.270298148714     t=     2559.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42137 E=    -119.192922317012     steps=   96 RMS= 0.76976E-02 Markov E=    -120.270298148714     t=     2559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42138 E=    -119.506127436848     steps=  136 RMS= 0.74338E-02 Markov E=    -120.270298148714     t=     2559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42139 E=    -118.643242672999     steps=  131 RMS= 0.59958E-02 Markov E=    -120.270298148714     t=     2559.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42140 E=    -119.826110798876     steps=  160 RMS= 0.62601E-02 Markov E=    -120.270298148714     t=     2559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42141 E=    -120.312735136043     steps=  159 RMS= 0.79927E-02 Markov E=    -120.270298148714     t=     2559.5
guidesymopt> initial guidesym value for identity orientation=    -19.96616316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02163853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27668965     iterations=    28 aa      2.34208        0.103654       -0.887105    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14252719     iterations=     7 aa     0.460596         1.04651        0.835952E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90633822     iterations=     7 aa      2.72529        0.678758        0.666177E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20772561     iterations=    10 aa    -0.371512        -1.90226       -0.927859    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55167653     iterations=    11 aa    -0.211037       -0.919949        -1.79286    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56028761     iterations=    13 aa      1.64858        -1.43331       -0.337812E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07966212     iterations=    13 aa      3.02351       -0.807441       -0.260120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10338252     iterations=    11 aa     0.156915        0.208260        0.166739E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36655048     iterations=    12 aa     0.259008        -1.39986         1.92734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55167653     iterations=    14 aa     0.259588         2.46821       -0.792355    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60835942     iterations=     9 aa    -0.484992         2.30024       -0.872259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12312549     iterations=     7 aa    -0.582636E-01    -1.45864        -1.71550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55167653     iterations=    14 aa     -1.17280         2.02261       -0.205564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37800534     iterations=    14 aa     -1.47936         1.11279       -0.799919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07966212     iterations=    13 aa     0.217747       -0.967203E-01     2.83464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37800534     iterations=    10 aa    -0.254173        -2.00632        -2.49014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03760202     iterations=     6 aa     -1.06601        -1.01100        0.863958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55167653     iterations=     9 aa     -2.28632        0.703965        0.529967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00705151     iterations=    10 aa     -1.09556        -1.40436         2.04500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46748797     iterations=    10 aa     0.958890       -0.562902E-01    -1.62437    
guidesymopt> BEST orientation guidesym value     -20.60835942     for aa    -0.4849921997         2.300237281       -0.8722588633     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3127351     RMS=    0.7992677365E-02
guidesymcheck> mean and sd:         0.5370328633        0.4837053167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1383438335        2.1383438335       -3.4388909911
guidesymcheck> mean and sd:         0.4675037509        0.3747921482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8649125754        1.9898165544       -2.6194129000
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42142 E=    -120.001320652947     steps=   95 RMS= 0.60588E-02 Markov E=    -120.312735136043     t=     2559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42143 E=    -119.200864198997     steps=  103 RMS= 0.71199E-02 Markov E=    -120.312735136043     t=     2559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42144 E=    -120.392102322281     steps=   77 RMS= 0.77288E-02 Markov E=    -120.312735136043     t=     2559.7
guidesymopt> initial guidesym value for identity orientation=    -20.15114533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21130626    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71133679     iterations=     9 aa     0.396386         1.14167        -2.19702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30852944     iterations=     8 aa      1.27771        -1.50491        0.836654    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82195684     iterations=     8 aa      1.41749         2.32061        -1.05559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28606823     iterations=    13 aa      1.69064       -0.727068         1.73977    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82195684     iterations=     8 aa     -2.54695       -0.682318        0.961347    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82195684     iterations=    13 aa    -0.283450       -0.876512        -1.94591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60483597     iterations=    16 aa     -1.29682        -2.13321        0.759278E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56763451     iterations=     5 aa      2.02127        0.200668       -0.684702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71133679     iterations=     9 aa    -0.336194E-01     1.06598        -1.55098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71133679     iterations=    14 aa      1.92821        -1.05605        0.215483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46903831     iterations=    19 aa     0.859789        -1.29710        -1.52469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30852944     iterations=    10 aa     -2.15406       -0.821320        -1.61131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58295522     iterations=    29 aa     0.127182        -1.03726         1.58430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65601659     iterations=    11 aa     -1.55107        -1.56456        0.328341E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61844831     iterations=    16 aa     0.863517        0.665137E-01    -1.53676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71133679     iterations=    13 aa     -1.05478       -0.172231         1.56462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71133679     iterations=    12 aa     0.760961         1.13040        -2.63203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07188125     iterations=     9 aa     -1.67962         1.28807        0.988862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20028164     iterations=     8 aa      1.70607       -0.148394       -0.827810E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65601659     iterations=     8 aa     -1.49318        -1.62097        0.737980E-01
guidesymopt> BEST orientation guidesym value     -20.82195684     for aa      1.417485985         2.320605251        -1.055592955     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3921023     RMS=    0.7728834700E-02
guidesymcheck> mean and sd:         0.4732326397        0.4365872058 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8269918623        1.8269918623       -3.3239613653
      26        2.6153055815        2.6153055815       -3.6276864160
guidesymcheck> suggest replacing atom       26 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42145 E=     -119.7833470902 steps=  136 RMS= 0.79060E-02                               t=     2559.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42146 E=     -119.9107732086 steps=   90 RMS= 0.76368E-02                               t=     2559.8
guidesymcheck> mean and sd:         0.4652347457        0.4279024483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.4800646295        5.0953702111       -3.6553756854
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42147 E=    -118.867747626022     steps=   77 RMS= 0.65154E-02 Markov E=    -120.392102322281     t=     2559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42148 E=    -119.306285346909     steps=  116 RMS= 0.73894E-02 Markov E=    -120.392102322281     t=     2560.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42149 E=    -120.040599503821     steps=  186 RMS= 0.72297E-02 Markov E=    -120.392102322281     t=     2560.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42150 E=    -119.079316281961     steps=   85 RMS= 0.76175E-02 Markov E=    -120.392102322281     t=     2560.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42151 E=    -119.335222730188     steps=  103 RMS= 0.75733E-02 Markov E=    -120.392102322281     t=     2560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42152 E=    -120.044595643200     steps=  121 RMS= 0.40408E-02 Markov E=    -120.392102322281     t=     2560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42153 E=    -120.096980767668     steps=  115 RMS= 0.76959E-02 Markov E=    -120.392102322281     t=     2560.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42154 E=    -119.611904031011     steps=  123 RMS= 0.71072E-02 Markov E=    -120.392102322281     t=     2560.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42155 E=    -118.392230897122     steps=  118 RMS= 0.60368E-02 Markov E=    -120.392102322281     t=     2560.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42156 E=    -118.749528996026     steps=  111 RMS= 0.67280E-02 Markov E=    -120.392102322281     t=     2560.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42157 E=    -120.392749141996     steps=   70 RMS= 0.66225E-02 Markov E=    -120.392102322281     t=     2560.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42158 E=    -119.785044154025     steps=  110 RMS= 0.78307E-02 Markov E=    -120.392749141996     t=     2560.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42159 E=    -119.251486689249     steps=  149 RMS= 0.75283E-02 Markov E=    -120.392749141996     t=     2560.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42160 E=    -119.178947146927     steps=  128 RMS= 0.69547E-02 Markov E=    -120.392749141996     t=     2560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42161 E=    -119.703000696464     steps=  101 RMS= 0.64579E-02 Markov E=    -120.392749141996     t=     2560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42162 E=    -119.927069072698     steps=   99 RMS= 0.79711E-02 Markov E=    -120.392749141996     t=     2560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42163 E=    -119.253789000744     steps=   98 RMS= 0.63055E-02 Markov E=    -120.392749141996     t=     2560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42164 E=    -119.805902493632     steps=   75 RMS= 0.53459E-02 Markov E=    -120.392749141996     t=     2561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42165 E=    -119.492774135216     steps=  126 RMS= 0.76246E-02 Markov E=    -120.392749141996     t=     2561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42166 E=    -120.393660079497     steps=   61 RMS= 0.48024E-02 Markov E=    -120.392749141996     t=     2561.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42167 E=    -119.731595103092     steps=  139 RMS= 0.79963E-02 Markov E=    -120.393660079497     t=     2561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42168 E=    -119.090692876825     steps=  137 RMS= 0.74994E-02 Markov E=    -120.393660079497     t=     2561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42169 E=    -120.802461225531     steps=  142 RMS= 0.78116E-02 Markov E=    -120.393660079497     t=     2561.3
guidesymopt> initial guidesym value for identity orientation=    -19.86659777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53807489    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53807489     iterations=     8 aa     -1.16625       -0.496198       -0.662787    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79582305     iterations=     9 aa    -0.948549        -1.13379         2.75706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60768994     iterations=     8 aa     -2.45424       -0.961955E-01   -0.903196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45648903     iterations=    10 aa     -1.17269        -2.22298        0.736075E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99540354     iterations=     7 aa    -0.119575       -0.696099E-01     1.75990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45133973     iterations=     8 aa     -2.17469         1.81197         1.42904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60768994     iterations=    15 aa      1.29623        -2.22151         1.09392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32793717     iterations=    10 aa     -1.04253       -0.829351        0.801705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53807489     iterations=    14 aa     -1.18381         2.02148         1.61838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60768994     iterations=    17 aa     -1.39491        -1.79073       -0.420451E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99540354     iterations=     9 aa      2.92559       -0.753291        0.186493E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45133973     iterations=    31 aa    -0.320919E-01    -1.00957         1.28120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60768994     iterations=    13 aa    -0.183841        -2.32775        0.562326    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82106666     iterations=    15 aa     0.966559        0.633600         2.31402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60768994     iterations=    11 aa      2.34808        -1.63124         1.33196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95068460     iterations=     7 aa    -0.666357       -0.379068E-01     1.96619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87812642     iterations=    10 aa     0.178559        0.172794        -1.10805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33903991     iterations=     7 aa    -0.330959         2.50985        -1.41319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45133973     iterations=     8 aa     -1.02396       -0.795637E-01    -1.40969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95174181     iterations=     4 aa    -0.178583         2.80804        -1.11291    
guidesymopt> BEST orientation guidesym value     -20.82106666     for aa     0.9665592894        0.6336000034         2.314020102     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8024612     RMS=    0.7811561461E-02
guidesymcheck> mean and sd:         0.4285887758        0.3265061469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6964017697        1.6964017697       -3.3222825113
guidesymcheck> mean and sd:         0.4591822706        0.3985315104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2588389783        3.9552407481       -3.3222825113
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42170 E=    -120.135733315671     steps=   88 RMS= 0.66785E-02 Markov E=    -120.802461225531     t=     2561.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42171 E=    -120.869263033531     steps=   92 RMS= 0.56245E-02 Markov E=    -120.802461225531     t=     2561.4
guidesymopt> initial guidesym value for identity orientation=    -19.99063001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68204614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88277229     iterations=     8 aa     -2.05955        0.853024        0.255551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79365957     iterations=    12 aa      2.19586       -0.403866        0.648607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18234089     iterations=     9 aa     -1.42520        -1.38591       -0.547891    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88277229     iterations=    13 aa      2.06286         2.09521        -1.44782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68204614     iterations=    13 aa    -0.100243        -1.31876         1.27898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68204614     iterations=     8 aa     -1.24169         1.27797        -2.55566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77946509     iterations=     9 aa     -2.36080       -0.221483       -0.796989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68204614     iterations=    16 aa     -1.22510       -0.314656       -0.875737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77946509     iterations=    10 aa     0.765157        0.500624       -0.520715    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88277229     iterations=    14 aa     -1.26261         1.85554       -0.381802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79365957     iterations=     8 aa      2.29604        0.862382         1.17988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43220403     iterations=    12 aa     0.338822         2.55821        0.592559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14413342     iterations=    10 aa    -0.566008       -0.867701E-01     2.02107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31863489     iterations=     6 aa     -1.33331        -1.00401        -1.58527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77946509     iterations=    10 aa     0.298721        0.874669        0.711250    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88277229     iterations=    14 aa      1.01000        0.203445         1.51709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07415572     iterations=    11 aa     -2.68524        -1.87097        0.140033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14413342     iterations=    12 aa    -0.335320        0.340829        0.172310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20927079     iterations=     7 aa     -1.38624        0.183721        0.400862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77946509     iterations=    14 aa     0.381322E-01    0.969836         1.24629    
guidesymopt> BEST orientation guidesym value     -20.88277229     for aa      2.062856332         2.095207225        -1.447823023     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8692630     RMS=    0.5624527841E-02
guidesymcheck> mean and sd:         0.4757366940        0.3988297565 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7919927207        1.7919927207       -2.9798358135
guidesymcheck> mean and sd:         0.4254035563        0.3243208911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7252869269        2.1682742941       -3.7726457151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42172 E=    -120.404649914018     steps=   69 RMS= 0.66146E-02 Markov E=    -120.869263033531     t=     2561.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42173 E=    -120.373802873239     steps=   67 RMS= 0.66534E-02 Markov E=    -120.869263033531     t=     2561.5
guidesymopt> initial guidesym value for identity orientation=    -20.15552530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38980080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30101232     iterations=    13 aa      1.14426         1.05622         1.33382    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99760738     iterations=    16 aa     -2.20335        0.533554        0.400771    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99760738     iterations=    29 aa     0.660514       -0.623788       -0.274061    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40575994     iterations=     9 aa     -1.64512        0.991981         1.41339    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99760738     iterations=    11 aa     0.364489         2.49282        -1.09563    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99760738     iterations=    17 aa     0.988202        0.281943         1.63839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69066863     iterations=    18 aa    -0.659477        -1.09968        0.831902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47381782     iterations=     8 aa     -1.93686        0.713362        0.702233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66086891     iterations=    21 aa      1.21875       -0.598405        -2.32364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20282523     iterations=     9 aa     -1.38736       -0.402952         1.01407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68000907     iterations=    10 aa    -0.970183        0.180532        -1.84362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67236851     iterations=    18 aa      2.10302       -0.246083       -0.932465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66086891     iterations=    16 aa     -2.27063       -0.761842E-01   -0.939471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15528908     iterations=    11 aa    -0.886020         2.87628        0.173381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66086891     iterations=     9 aa     -2.32639        0.330266        -1.11387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58874466     iterations=    11 aa    -0.113182        0.126661         1.10532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66086891     iterations=    17 aa     0.537785        -2.26404         1.06824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47381782     iterations=     9 aa    -0.961172        -1.18883        -2.30112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69066863     iterations=     9 aa      1.32318         1.38909        0.351571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66086891     iterations=     8 aa      1.18270       -0.122793        -1.72289    
guidesymopt> BEST orientation guidesym value     -20.99760738     for aa     0.6605135631       -0.6237882555       -0.2740611676     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3738029     RMS=    0.6653353984E-02
guidesymcheck> mean and sd:         0.4126454751        0.3104375615 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4577412428        0.3827680340 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8391543946        3.1680684493       -3.2723718465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42174 E=    -119.873861344847     steps=  153 RMS= 0.52053E-02 Markov E=    -120.373802873239     t=     2561.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42175 E=    -120.345498161527     steps=  108 RMS= 0.74192E-02 Markov E=    -120.373802873239     t=     2561.7
guidesymopt> initial guidesym value for identity orientation=    -20.01356816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10658481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18884563     iterations=    16 aa     0.388629         2.53059        -1.04838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58832813     iterations=    17 aa     0.145652         1.10130        0.876400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78796902     iterations=    11 aa    -0.946770        0.340725        -2.11298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58832813     iterations=    17 aa     -1.62916        -1.30627       -0.338050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01540322     iterations=     7 aa      2.57913       -0.501854       -0.197150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38126697     iterations=     9 aa      1.33164        -2.67886        0.737566E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24612536     iterations=     9 aa     0.159153        -1.50245       -0.546376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17724972     iterations=    16 aa     0.486116        -1.84627        -1.09054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32816543     iterations=     9 aa     -1.01616       -0.908623        0.890499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61526645     iterations=     8 aa      1.54966       -0.617031        -2.22980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64427405     iterations=    18 aa     0.708795         1.02775        -2.55194    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18884563     iterations=     7 aa    -0.615060        -1.07586        -2.69340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64427405     iterations=    11 aa    -0.985233        -2.37672        -1.15363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64427405     iterations=    17 aa     -3.23473       -0.808628        -1.36702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07495816     iterations=    10 aa     0.820628        0.506878        -2.55008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64427405     iterations=    14 aa      1.33372        -1.81045       -0.178264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31163681     iterations=    16 aa     0.223924         2.11662         1.90331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64427405     iterations=    15 aa      2.32115       -0.279462        0.683426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38126697     iterations=    11 aa     0.761642E-01    0.149034        -1.22740    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18884563     iterations=     5 aa    -0.270479        -1.05733        -2.22528    
guidesymopt> BEST orientation guidesym value     -21.18884563     for aa    -0.2704788473        -1.057333524        -2.225277668     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3454982     RMS=    0.7419242335E-02
guidesymcheck> mean and sd:         0.3984535720        0.3488741522 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5245466070        1.5245466070       -3.7561367267
guidesymcheck> mean and sd:         0.4327068489        0.4331861841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.0885994552        3.6131460621       -3.7561367267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42176 E=    -120.113143226460     steps=   98 RMS= 0.74351E-02 Markov E=    -120.345498161527     t=     2561.8
guidesymopt> initial guidesym value for identity orientation=    -20.27732432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78176832    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78176832     iterations=    11 aa      2.23257       -0.598251        0.523646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51183450     iterations=    15 aa     0.118035E-01    -1.44183         1.80975    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26615187     iterations=     7 aa      1.72273        -2.10871        0.120706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25212190     iterations=     8 aa     0.638034E-01     1.03391       -0.560966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55413050     iterations=     9 aa     0.207282        0.178011        -3.12594    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01129391     iterations=    17 aa     0.859249       -0.195614        0.676738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19620091     iterations=     9 aa     0.416976       -0.439877         1.99869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25532170     iterations=    11 aa     -1.34852       -0.743480        -1.15714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66609967     iterations=     6 aa     -2.13032         1.18451        -1.51216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48508395     iterations=    10 aa     -1.31724        -1.31103       -0.646355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78176832     iterations=    17 aa    -0.947709        0.846005E-01     1.24772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76954137     iterations=    10 aa     0.525701        0.771334        0.433564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55413050     iterations=     8 aa     0.135809        0.194381        -2.62636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40271330     iterations=    19 aa     -1.99843        0.275289         1.97303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40271330     iterations=    10 aa      1.79112       -0.611687         1.72259    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01129391     iterations=     9 aa     -1.82852        -2.05526         1.25416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39520073     iterations=    10 aa    -0.313365E-01    -3.04643        0.251042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59815249     iterations=    12 aa    -0.781538         1.96540        -1.09569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78176832     iterations=    13 aa     0.642848E-01    -2.39365       -0.801611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59815249     iterations=     8 aa     0.362830        -1.34027        -1.67012    
guidesymopt> BEST orientation guidesym value     -21.01129391     for aa     -1.828515040        -2.055261368         1.254159972     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1131432     RMS=    0.7435102938E-02
guidesymcheck> mean and sd:         0.4513753500        0.4681464752 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.8881379559        1.8881379559       -3.6524081057
      26        2.6895244225        2.6895244225       -3.7744270153
guidesymcheck> suggest replacing atom       26 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42177 E=     -119.4801204158 steps=   42 RMS= 0.72479E-02                               t=     2561.9
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42178 E=     -119.3647774186 steps=   94 RMS= 0.62693E-02                               t=     2561.9
guidesymcheck> mean and sd:         0.4295243921        0.3708763070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.6056164250        3.4937543809       -2.7348652320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42179 E=    -119.641358443548     steps=  122 RMS= 0.55094E-02 Markov E=    -120.113143226460     t=     2562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42180 E=    -120.447852653548     steps=  117 RMS= 0.64795E-02 Markov E=    -120.113143226460     t=     2562.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.25507049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45901069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35667598     iterations=    19 aa     -1.73720         1.05526       -0.309478    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48068844     iterations=    17 aa     0.229149        0.924403       -0.825891    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23109465     iterations=     8 aa     -1.05106        -1.35415       -0.654710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98273562     iterations=    10 aa      1.58532         1.34269         1.54391    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61324724     iterations=    12 aa    -0.879436        0.560638        0.466977    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61324724     iterations=    14 aa      1.77973        -1.15792        0.295350    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61324724     iterations=    12 aa      1.73197        -1.22142        0.250986    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80006724     iterations=    12 aa    -0.714852       -0.108754        -1.00685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49243306     iterations=    10 aa      1.13607        0.506632       -0.847350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45901069     iterations=    11 aa      1.58157         2.84188        0.420090E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65977297     iterations=    12 aa     0.930466        0.449052       -0.595833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65954740     iterations=    12 aa     -1.02348         1.05778         2.93053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24158087     iterations=     8 aa      1.60222        0.222255       -0.717378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35667598     iterations=     8 aa     -1.27521        -2.10622         1.50290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45901069     iterations=    18 aa    -0.127090        0.828275E-01     2.54178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65977297     iterations=    14 aa    -0.213548        -2.22869        0.801917    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80006724     iterations=     9 aa    -0.754377        0.503270        -2.40095    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84959993     iterations=     8 aa     -2.22120        0.606292        0.363421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76954052     iterations=    11 aa     0.559892E-01   -0.996899         1.65118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96556075     iterations=     8 aa      1.57955        -2.13545       -0.861049    
guidesymopt> BEST orientation guidesym value     -20.84959993     for aa     -2.221202826        0.6062916456        0.3634209063     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4478527     RMS=    0.6479517052E-02
guidesymcheck> mean and sd:         0.4663290397        0.4639979560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.5377957368        2.5377957368       -3.8235880161
guidesymcheck> mean and sd:         0.4417040311        0.3712938411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8061930474        4.3439887843       -3.8235880161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42181 E=    -121.071033578466     steps=  157 RMS= 0.72212E-02 Markov E=    -120.447852653548     t=     2562.2
guidesymopt> initial guidesym value for identity orientation=    -20.18888554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31471068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20546330     iterations=     9 aa     0.713528       -0.954955        0.337907    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39353204     iterations=    19 aa     0.923622        0.720686        -2.36705    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44007491     iterations=     8 aa      1.13802       -0.555864        -2.68980    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99600625     iterations=    12 aa      2.24331        -1.33067        -1.18138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77658462     iterations=     9 aa    -0.637373        0.767758       -0.118696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18330111     iterations=     8 aa     -1.10002        -2.04515         1.42638    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07415762     iterations=    10 aa     0.291823       -0.877918        -1.12380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23434677     iterations=     7 aa    -0.198785        0.997281E-01    -1.14723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99600625     iterations=     9 aa     -2.85102         1.41907         1.40258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57904300     iterations=    15 aa    -0.330200        -2.11219        0.617415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16787356     iterations=    11 aa      2.67748        -1.64485        0.860331    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07415762     iterations=    12 aa     0.959408        0.437488         1.98811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99600625     iterations=    12 aa    -0.464316         2.45819         1.03749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31471068     iterations=    13 aa     0.168828        0.170608E-01    -3.05597    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07415762     iterations=    17 aa     -2.37346       -0.111177        0.709186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99600625     iterations=    11 aa      2.38750       -0.506356       -0.926788    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07415762     iterations=     9 aa     0.393648         2.50314        -1.04235    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07415762     iterations=    22 aa     0.906892        0.748221         2.45150    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07415762     iterations=    13 aa     -2.37690       -0.566263        0.879523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40208883     iterations=    26 aa     -1.60811        0.962354        0.713490E-01
guidesymopt> BEST orientation guidesym value     -21.07415762     for aa     0.3936482950         2.503141110        -1.042350192     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.0710336     RMS=    0.7221190605E-02
guidesymcheck> mean and sd:         0.4430856820        0.4159233511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.9910542687        1.9910542687       -3.7771769499
guidesymcheck> mean and sd:         0.4382653251        0.3803934592 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9656476122        3.9567018809       -3.7771769499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42182 E=    -120.597459401691     steps=  112 RMS= 0.77173E-02 Markov E=    -121.071033578466     t=     2562.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42183 E=    -119.254604035242     steps=   79 RMS= 0.62167E-02 Markov E=    -121.071033578466     t=     2562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42184 E=    -119.115355261820     steps=   69 RMS= 0.62295E-02 Markov E=    -121.071033578466     t=     2562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42185 E=    -121.071563033548     steps=   58 RMS= 0.45905E-02 Markov E=    -121.071033578466     t=     2562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42186 E=    -121.071162022464     steps=   48 RMS= 0.64126E-02 Markov E=    -121.071563033548     t=     2562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42187 E=    -119.005000847031     steps=  107 RMS= 0.58715E-02 Markov E=    -121.071162022464     t=     2562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42188 E=    -120.328052680336     steps=  107 RMS= 0.75715E-02 Markov E=    -121.071162022464     t=     2562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42189 E=    -119.871073140837     steps=  110 RMS= 0.60797E-02 Markov E=    -121.071162022464     t=     2562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42190 E=    -121.071227743703     steps=   58 RMS= 0.74026E-02 Markov E=    -121.071162022464     t=     2562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42191 E=    -121.071023717190     steps=   55 RMS= 0.68244E-02 Markov E=    -121.071227743703     t=     2562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42192 E=    -120.210182509674     steps=   88 RMS= 0.48100E-02 Markov E=    -121.071023717190     t=     2562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42193 E=    -120.095914872557     steps=   73 RMS= 0.77212E-02 Markov E=    -121.071023717190     t=     2562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42194 E=    -120.484116425340     steps=   79 RMS= 0.66610E-02 Markov E=    -121.071023717190     t=     2562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42195 E=    -119.755746798187     steps=   72 RMS= 0.68066E-02 Markov E=    -121.071023717190     t=     2562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42196 E=    -121.070527979777     steps=  102 RMS= 0.65118E-02 Markov E=    -121.071023717190     t=     2562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42197 E=    -119.965500819996     steps=   99 RMS= 0.74902E-02 Markov E=    -121.070527979777     t=     2563.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42198 E=    -119.865360112492     steps=   86 RMS= 0.76491E-02 Markov E=    -121.070527979777     t=     2563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42199 E=    -121.064425618713     steps=   67 RMS= 0.63756E-02 Markov E=    -121.070527979777     t=     2563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42200 E=    -120.217280005293     steps=   70 RMS= 0.46141E-02 Markov E=    -121.070527979777     t=     2563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42201 E=    -120.138438984752     steps=   66 RMS= 0.56783E-02 Markov E=    -121.070527979777     t=     2563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42202 E=    -120.527143596577     steps=   65 RMS= 0.79664E-02 Markov E=    -121.070527979777     t=     2563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42203 E=    -118.840227958037     steps=  200 RMS= 0.78148E-02 Markov E=    -121.070527979777     t=     2563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42204 E=    -120.407810402668     steps=   66 RMS= 0.76067E-02 Markov E=    -121.070527979777     t=     2563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42205 E=    -120.052895309890     steps=   84 RMS= 0.70388E-02 Markov E=    -121.070527979777     t=     2563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42206 E=    -119.384875325571     steps=  131 RMS= 0.48488E-02 Markov E=    -121.070527979777     t=     2563.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42207 E=    -120.620435991954     steps=   70 RMS= 0.77891E-02 Markov E=    -121.070527979777     t=     2563.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42208 E=    -121.071033169506     steps=   74 RMS= 0.77297E-02 Markov E=    -121.070527979777     t=     2563.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42209 E=    -120.102979533861     steps=   70 RMS= 0.65372E-02 Markov E=    -121.071033169506     t=     2563.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42210 E=    -120.988848741915     steps=  114 RMS= 0.79005E-02 Markov E=    -121.071033169506     t=     2563.7
guidesymopt> initial guidesym value for identity orientation=    -20.06596624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13818771    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80757276     iterations=     5 aa      2.27484       -0.100733        0.844170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16928430     iterations=    10 aa     0.401906       -0.281504         2.71476    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25766671     iterations=    11 aa      1.30445        -1.28265        0.769319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80757276     iterations=    16 aa     0.332565        -2.21172       -0.712418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16928430     iterations=     9 aa    -0.472950        0.876710E-01    -2.63886    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13818771     iterations=     9 aa     0.635413       -0.635083       -0.221067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97960073     iterations=     9 aa    -0.648418E-01     2.41817        0.887811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24589822     iterations=    12 aa    -0.651379        -1.67869         1.27483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07878376     iterations=    19 aa     -1.82832        -2.40596        0.275796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80757276     iterations=    12 aa    -0.971806        0.338081        0.841303    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13818771     iterations=    24 aa     0.188510       -0.952825        -1.31510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09707753     iterations=     8 aa     -1.32341         1.13087       -0.755143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33901625     iterations=     8 aa     0.495399         2.18422        -1.51869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57513691     iterations=    11 aa     -2.03878       -0.688027       -0.587767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51718724     iterations=    11 aa     -2.18574       -0.661110       -0.465025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35531858     iterations=     7 aa     0.477122        0.898096        -1.56492    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13818771     iterations=    14 aa     0.867523       -0.286629        0.646974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80757276     iterations=    14 aa     0.662887        -2.09406       -0.539512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10194506     iterations=     9 aa      1.15719       -0.889778         1.52685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97960073     iterations=    32 aa      1.88118        -2.11798        -1.35920    
guidesymopt> BEST orientation guidesym value     -21.13818771     for aa     -2.359721314       -0.6163220456        0.9344227186     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9888487     RMS=    0.7900545190E-02
guidesymcheck> mean and sd:         0.4297131114        0.4234479371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.0390769371        2.0390769371       -3.7570695292
guidesymcheck> mean and sd:         0.4114699220        0.3715934631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.0302709697        4.0693479068       -3.7570695292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42211 E=    -120.550749234006     steps=  119 RMS= 0.74884E-02 Markov E=    -120.988848741915     t=     2563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42212 E=    -119.783936821451     steps=  132 RMS= 0.79507E-02 Markov E=    -120.988848741915     t=     2563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42213 E=    -120.085187533698     steps=  106 RMS= 0.70610E-02 Markov E=    -120.988848741915     t=     2563.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42214 E=    -119.496038101760     steps=   59 RMS= 0.61780E-02 Markov E=    -120.988848741915     t=     2563.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42215 E=    -121.070715828559     steps=   90 RMS= 0.64168E-02 Markov E=    -120.988848741915     t=     2564.0
guidesymopt> initial guidesym value for identity orientation=    -20.10236769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97180193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97180193     iterations=    11 aa     0.219440         2.36551        0.780375    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97180193     iterations=    16 aa      2.35430       -0.896815        -1.06995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85332784     iterations=    11 aa     0.638230         1.13225        -2.29730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40739295     iterations=    14 aa    -0.349551        0.844575        0.439353E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85332784     iterations=    15 aa      2.08203       -0.705608        0.543594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91260170     iterations=    15 aa     -1.24174        0.330376        -2.08240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29764184     iterations=     9 aa      2.02038       -0.417014         1.53711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85332784     iterations=    15 aa      2.24253       -0.251765        0.777698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85332784     iterations=    19 aa      1.16294        -1.81587       -0.234023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85332784     iterations=    21 aa      2.17286         1.46957         1.40152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13673093     iterations=    14 aa     0.135758        -1.96013         2.42266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46364005     iterations=     9 aa      1.37816        -1.40061        0.143613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54987551     iterations=    12 aa     -2.14036        -1.00167       -0.602810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85332784     iterations=    20 aa     0.257602         1.13524        -1.79808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28493301     iterations=    10 aa    -0.789527        -1.47346        -1.06864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85820592     iterations=     7 aa      2.30751         1.36434       -0.948669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21446998     iterations=     7 aa     0.419761E-01    0.120161       -0.785907    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97180193     iterations=     7 aa     0.925675         2.09296        0.458144    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09451057     iterations=     8 aa     0.960908        0.654721         2.31076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40739295     iterations=    11 aa     0.866954        0.773741        -2.21188    
guidesymopt> BEST orientation guidesym value     -21.09451057     for aa     0.9609080191        0.6547205943         2.310764755     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0707158     RMS=    0.6416764388E-02
guidesymcheck> mean and sd:         0.4175123860        0.3601469789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.0383479784        2.0383479784       -3.7778019849
guidesymcheck> mean and sd:         0.4399587456        0.4183889271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8838557041        3.9222036825       -3.7778019849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42216 E=    -121.110669260130     steps=   84 RMS= 0.73487E-02 Markov E=    -121.070715828559     t=     2564.1
guidesymopt> initial guidesym value for identity orientation=    -20.01352629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54729991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17361906     iterations=     8 aa     -1.13707        -1.39765         2.07670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11874508     iterations=     7 aa     0.314582        -1.73120        -1.82244    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02271547     iterations=     8 aa     -2.46969       -0.436928        0.275965    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67194586     iterations=    12 aa      2.09301         1.15533       -0.398637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16791146     iterations=     7 aa      2.08725        0.711313        0.693757    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69808466     iterations=     9 aa     0.305426        -1.17684         1.51460    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05682909     iterations=    10 aa     -2.70396       -0.995954E-01     1.80075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09868093     iterations=    12 aa     0.849919E-01    0.946147E-01    -2.21451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10845797     iterations=     8 aa      1.22454        0.907639       -0.426184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67381989     iterations=    10 aa      2.23849       -0.562963        0.486431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19779306     iterations=    10 aa     -2.54525       -0.914933       -0.258953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09868093     iterations=     6 aa    -0.123882E-01    0.103109       -0.513499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39722528     iterations=    15 aa      1.59878       -0.727558         1.44497    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69808466     iterations=    11 aa    -0.227881        -1.08830        0.701478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09868093     iterations=     6 aa    -0.138114       -0.155823E-01     2.61020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67194586     iterations=    15 aa      2.39656        -1.52794        -1.17608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07353235     iterations=     9 aa    -0.198052        0.248850        -2.51646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15654196     iterations=     8 aa     0.996802E-01   -0.154966         1.90763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67381989     iterations=     9 aa      2.27438       -0.453092        0.536743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10845797     iterations=     8 aa      1.77301       -0.616007        -1.88679    
guidesymopt> BEST orientation guidesym value     -20.69808466     for aa     0.3054260067        -1.176842002         1.514603156     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1106693     RMS=    0.7348730787E-02
guidesymcheck> mean and sd:         0.5138816752        0.4789860997 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.2064878707        2.2064878707       -3.7938965690
      26        2.6120572667        2.6120572667       -3.8015338855
guidesymcheck> suggest replacing atom       26 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42217 E=     -119.2048884242 steps=   71 RMS= 0.69491E-02                               t=     2564.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42218 E=     -120.0160819504 steps=   94 RMS= 0.77795E-02                               t=     2564.2
guidesymcheck> mean and sd:         0.4917636427        0.4138801062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9639703708        4.5760276374       -3.2350517680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42219 E=    -120.340259236346     steps=   63 RMS= 0.56386E-02 Markov E=    -121.110669260130     t=     2564.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42220 E=    -120.532612184889     steps=  126 RMS= 0.56016E-02 Markov E=    -121.110669260130     t=     2564.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42221 E=    -120.198027779834     steps=   62 RMS= 0.65513E-02 Markov E=    -121.110669260130     t=     2564.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42222 E=    -120.173290296030     steps=   64 RMS= 0.75596E-02 Markov E=    -121.110669260130     t=     2564.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42223 E=    -120.888770794134     steps=   94 RMS= 0.62441E-02 Markov E=    -121.110669260130     t=     2564.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42224 E=    -120.493088318714     steps=   83 RMS= 0.71908E-02 Markov E=    -121.110669260130     t=     2564.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42225 E=    -121.144859213652     steps=   65 RMS= 0.59837E-02 Markov E=    -121.110669260130     t=     2564.5
guidesymopt> initial guidesym value for identity orientation=    -20.10193203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90764635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90764635     iterations=    15 aa     -2.04334        -1.82022         1.28522    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30681427     iterations=    10 aa    -0.804621E-01     1.70869        -1.68595    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90764635     iterations=    16 aa    -0.890620        -3.08241         1.38712    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35379455     iterations=    10 aa     0.652795         2.04002        0.406860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45983578     iterations=    12 aa      2.05019         1.52955         1.74058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90764635     iterations=    15 aa     -1.08003         2.01599       -0.396540    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.35379455     iterations=    25 aa      2.33794        -1.00718        -1.39176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40811774     iterations=    11 aa      1.26449        -1.81750        0.264200    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35379455     iterations=    12 aa     -3.49849       -0.257923         1.47775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90764635     iterations=    14 aa     0.474796       -0.763545       -0.578104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90764635     iterations=     6 aa     0.534811       -0.714654       -0.417573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74121008     iterations=    27 aa    -0.382069        -2.33872        0.708296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23969250     iterations=     9 aa     -1.98099         2.50938       -0.777960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45774029     iterations=    20 aa    -0.523150        -1.51149       -0.861546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17118806     iterations=    10 aa    -0.379457         2.03014        -1.71646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45983578     iterations=    11 aa     0.605926         1.31565        -1.90952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25892313     iterations=     8 aa    -0.503542E-01    0.970969        0.677256    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35379455     iterations=    10 aa      2.26812        -1.35770        -1.48062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24615299     iterations=     7 aa      1.80417        0.193966       -0.128177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40811774     iterations=    10 aa     0.371328        0.956275        -1.36325    
guidesymopt> BEST orientation guidesym value     -21.35379455     for aa      2.337942050        -1.007180099        -1.391755137     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1448592     RMS=    0.5983678149E-02
guidesymcheck> mean and sd:         0.3987890625        0.3877222985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6263569179        1.6263569179       -2.7480066409
guidesymcheck> mean and sd:         0.4013943613        0.4010218850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7540572145        2.4114538980       -3.7369444125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42226 E=    -120.377616216752     steps=   81 RMS= 0.79573E-02 Markov E=    -121.144859213652     t=     2564.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42227 E=    -121.392380107582     steps=   64 RMS= 0.65801E-02 Markov E=    -121.144859213652     t=     2564.6
guidesymopt> initial guidesym value for identity orientation=    -19.87696055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93438614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17793091     iterations=     8 aa    -0.854353E-01    -1.91724         2.40926    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33244094     iterations=    11 aa     0.508300        -2.30100         1.04522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21606833     iterations=    15 aa     0.311366         1.62634       -0.437450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97126957     iterations=    17 aa     0.493947        -1.64405        -1.02704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97126957     iterations=    14 aa      1.66683        0.943565         1.65063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17793091     iterations=    13 aa     -1.14817        0.842989        -1.05144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00073231     iterations=    12 aa     0.900447        -1.31133        -1.37639    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41070183     iterations=     9 aa      1.20340        0.242688         1.76644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80855957     iterations=    11 aa     0.729439       -0.859328         1.27184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17942771     iterations=     9 aa     -3.05946        0.247495       -0.190529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77967285     iterations=    10 aa      1.57409       -0.231156         1.68605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57657676     iterations=    13 aa    -0.126424         1.04400        -1.13489    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98599280     iterations=    15 aa      2.14802        0.693309       -0.641740    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16246784     iterations=    13 aa     0.727003        0.795104         2.58493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93481305     iterations=     9 aa     -1.46211        -2.29178        0.918890E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75367337     iterations=     9 aa    -0.500387         2.68271        -1.39674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41070183     iterations=    10 aa     -1.03453         1.83422       -0.322912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33244094     iterations=    12 aa      1.46957        -2.12138         1.36900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91997532     iterations=    13 aa     0.973149        0.970933        0.651054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57657676     iterations=    14 aa      1.01873        -1.91186       -0.292160    
guidesymopt> BEST orientation guidesym value     -20.98599280     for aa      2.148022263        0.6933091394       -0.6417397945     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3923801     RMS=    0.6580078164E-02
guidesymcheck> mean and sd:         0.4043223430        0.3668845309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7896462398        1.7896462398       -2.6000705380
guidesymcheck> mean and sd:         0.4051428907        0.3350528260 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42228 E=    -120.811937804023     steps=  126 RMS= 0.74900E-02 Markov E=    -121.392380107582     t=     2564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42229 E=    -120.973964315215     steps=   66 RMS= 0.51812E-02 Markov E=    -121.392380107582     t=     2564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42230 E=    -121.159743929424     steps=   99 RMS= 0.65830E-02 Markov E=    -121.392380107582     t=     2564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42231 E=    -119.701813306325     steps=   72 RMS= 0.66503E-02 Markov E=    -121.392380107582     t=     2564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42232 E=    -119.265546964317     steps=   76 RMS= 0.74624E-02 Markov E=    -121.392380107582     t=     2564.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42233 E=    -120.340968689415     steps=   78 RMS= 0.63747E-02 Markov E=    -121.392380107582     t=     2564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42234 E=    -121.435646799333     steps=   63 RMS= 0.69770E-02 Markov E=    -121.392380107582     t=     2565.0
guidesymopt> initial guidesym value for identity orientation=    -19.95697204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98282776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87919670     iterations=    14 aa      2.16212       -0.178795E-02    -1.75593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02487931     iterations=    14 aa     0.600168       -0.195230        -2.25916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98282776     iterations=    15 aa    -0.670782         2.32409        0.972362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21679339     iterations=    11 aa      1.60619       -0.845580       -0.700323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40676139     iterations=    29 aa     0.884181        0.291975       -0.673150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21679339     iterations=     9 aa     -1.22385        0.768743       -0.933150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51466915     iterations=    11 aa     0.972382       -0.465320        0.599381    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98282776     iterations=    15 aa      1.28925         1.80323        0.396105E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02090853     iterations=    13 aa    -0.536955E-01     2.36336        0.960560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07136931     iterations=     9 aa    -0.313697        0.616189E-01    -1.79147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98282776     iterations=     9 aa     0.957514         2.01006        0.233600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07136931     iterations=    17 aa    -0.151359       -0.238379        0.589628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21679339     iterations=     8 aa     -1.11022       -0.996296         1.20438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89528398     iterations=    11 aa     0.829693       -0.646003        -1.43222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88741463     iterations=     8 aa     0.522885        0.270587        0.537192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63460284     iterations=    16 aa      2.07952       -0.795588        0.524583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07131957     iterations=    16 aa      1.24332        0.870782         1.15491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98282776     iterations=    13 aa      2.12633        0.830312       -0.587174    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02090853     iterations=     9 aa     -1.02646        0.820300        -2.46880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63460284     iterations=     8 aa      2.37446        0.661816         1.15244    
guidesymopt> BEST orientation guidesym value     -21.02090853     for aa     -1.026463440        0.8202995279        -2.468799423     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4356468     RMS=    0.6977038063E-02
guidesymcheck> mean and sd:         0.4101714106        0.3156002644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.3586486871        1.3586486871       -3.7737397323
guidesymcheck> mean and sd:         0.4182388970        0.3330655840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4797235738        2.3315912012       -2.4227060922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42235 E=    -120.637073949213     steps=   69 RMS= 0.72108E-02 Markov E=    -121.435646799333     t=     2565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42236 E=    -121.076739101855     steps=   87 RMS= 0.75343E-02 Markov E=    -121.435646799333     t=     2565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42237 E=    -120.828418874623     steps=   66 RMS= 0.56107E-02 Markov E=    -121.435646799333     t=     2565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42238 E=    -121.347076805285     steps=   73 RMS= 0.72867E-02 Markov E=    -121.435646799333     t=     2565.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42239 E=    -120.864838883765     steps=   84 RMS= 0.62916E-02 Markov E=    -121.435646799333     t=     2565.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42240 E=    -121.427529395196     steps=   89 RMS= 0.74476E-02 Markov E=    -121.435646799333     t=     2565.3
guidesymopt> initial guidesym value for identity orientation=    -19.98452957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08821624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49299259     iterations=    23 aa     -2.25803       -0.542108         1.11965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48747785     iterations=    11 aa      1.04696        0.437969E-01    -1.36723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21716699     iterations=     9 aa     0.115657        0.722427E-01   -0.625872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47384351     iterations=    10 aa     0.727608        0.827272        -2.64615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47384351     iterations=     9 aa      1.80512        -1.53007        0.162141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49299259     iterations=    10 aa     0.595037         2.29520        -1.20992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09584640     iterations=     8 aa     0.493387         1.85256         2.18353    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21716699     iterations=    13 aa     -3.04943        0.244616       -0.167371    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48747785     iterations=    19 aa     -1.79659        -1.25136       -0.203395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23090141     iterations=    13 aa      2.46053        0.714214        0.690932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86857070     iterations=    10 aa     0.283072        -3.07045        0.868830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48747785     iterations=    12 aa     -2.12942       -0.677192       -0.536823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21716699     iterations=    11 aa     -3.05179        0.179001       -0.164656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49299259     iterations=    26 aa     0.891025       -0.566134        0.328361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42604816     iterations=    11 aa    -0.816649E-01     1.03009        -1.20349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91256110     iterations=     6 aa     0.980841        -1.26429         1.50204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48747785     iterations=    14 aa     0.445082E-01     1.04548         1.35678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21716699     iterations=     7 aa    -0.391170E-01    -3.03484        0.129172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03924159     iterations=     7 aa     -2.58923        0.682738        -1.45902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17147076     iterations=    10 aa      1.26976        -1.02500        -1.78176    
guidesymopt> BEST orientation guidesym value     -21.08821624     for aa      2.254356447        0.3720107762       -0.5574115322     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.4275294     RMS=    0.7447574889E-02
guidesymcheck> mean and sd:         0.4307798610        0.3820340527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9704882105        1.9704882105       -3.7558263209
guidesymcheck> mean and sd:         0.4060830466        0.3413571465 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4643729233        2.9287458467       -3.7615184999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42241 E=    -120.670501677643     steps=   81 RMS= 0.58778E-02 Markov E=    -121.427529395196     t=     2565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42242 E=    -121.428061828308     steps=   61 RMS= 0.60686E-02 Markov E=    -121.427529395196     t=     2565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42243 E=    -121.017885136380     steps=   78 RMS= 0.62824E-02 Markov E=    -121.428061828308     t=     2565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42244 E=    -120.061415972277     steps=   74 RMS= 0.61189E-02 Markov E=    -121.428061828308     t=     2565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42245 E=    -121.354594515262     steps=   81 RMS= 0.64535E-02 Markov E=    -121.428061828308     t=     2565.5
guidesymopt> initial guidesym value for identity orientation=    -20.05951407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09524647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77680489     iterations=     7 aa    -0.550674E-01     2.52840       -0.143085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30170941     iterations=    15 aa      1.69647         2.77836       -0.795088E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77680489     iterations=    19 aa     0.894600        0.821326E-01     2.79465    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09524647     iterations=    16 aa    -0.621210       -0.640538        0.208253    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09524647     iterations=    20 aa      1.50524         1.68056        0.162256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44519724     iterations=    29 aa     -1.06744        0.711855E-01     1.39479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44326271     iterations=    10 aa     0.584479        0.737323        0.179031    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09524647     iterations=    11 aa    -0.871895       -0.268454       -0.727502    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09524647     iterations=    14 aa      1.00532         2.05942        0.453505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10835228     iterations=     8 aa    -0.965140        -2.69433         1.37050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50461932     iterations=    19 aa     0.828720        -2.25323       -0.452416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44326271     iterations=    12 aa      1.02507       -0.982227        -2.79657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98376286     iterations=    11 aa     -1.41148        -1.50437       -0.458663    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09524647     iterations=    22 aa    -0.877997       -0.254662       -0.757938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50461932     iterations=     7 aa    -0.828030        0.117479         1.14741    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09524647     iterations=    12 aa      2.34443        0.889045E-01   -0.678666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48192607     iterations=    13 aa    -0.554005        -3.25033         1.52917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13414036     iterations=     9 aa      1.51680        0.899001        0.827097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30170941     iterations=    18 aa     0.453388        -3.04654        0.171163    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09524647     iterations=    16 aa      1.79364         1.36076       -0.430567E-01
guidesymopt> BEST orientation guidesym value     -21.09524647     for aa      1.005316533         2.059417187        0.4535046994     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3545945     RMS=    0.6453526428E-02
guidesymcheck> mean and sd:         0.4260950104        0.3968440832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1495395096        2.1495395096       -3.7642664080
guidesymcheck> mean and sd:         0.3973353700        0.3418235532 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.4389409773        2.8778819546       -3.7230305589
      26        1.5882338525        3.7377733622       -3.7642664080
guidesymcheck> suggest replacing atom       26 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42246 E=     -121.3545338462 steps=   61 RMS= 0.64956E-02                               t=     2565.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42247 E=     -121.3553286665 steps=   44 RMS= 0.32071E-02                               t=     2565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42248 E=    -119.313000155547     steps=  101 RMS= 0.69857E-02 Markov E=    -121.354594515262     t=     2565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42249 E=    -119.550489668457     steps=   81 RMS= 0.65528E-02 Markov E=    -121.354594515262     t=     2565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42250 E=    -119.315885323154     steps=   80 RMS= 0.74017E-02 Markov E=    -121.354594515262     t=     2565.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42251 E=    -120.420426113851     steps=  114 RMS= 0.78955E-02 Markov E=    -121.354594515262     t=     2565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42252 E=    -121.217363806193     steps=  150 RMS= 0.60343E-02 Markov E=    -121.354594515262     t=     2565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42253 E=    -121.083817219066     steps=  141 RMS= 0.70096E-02 Markov E=    -121.354594515262     t=     2566.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42254 E=    -120.762844648843     steps=   68 RMS= 0.65736E-02 Markov E=    -121.354594515262     t=     2566.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42255 E=    -121.389546143109     steps=   56 RMS= 0.63568E-02 Markov E=    -121.354594515262     t=     2566.1
guidesymopt> initial guidesym value for identity orientation=    -19.91321085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05319711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14034768     iterations=    12 aa      2.30244        0.150069        -2.15889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45134926     iterations=    14 aa     0.238350        -2.40920        0.941720    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05319711     iterations=    14 aa    -0.246050       -0.928445         1.13791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00023951     iterations=    14 aa      1.46773        0.269478E-01    -1.44571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45134926     iterations=    15 aa     -1.04973        -1.99434        0.360465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44899180     iterations=    14 aa      2.00224       -0.891382        0.484766    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00023951     iterations=    13 aa     -2.05343        0.997556        -1.71218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91414097     iterations=    10 aa    -0.368482        0.110735        -1.87516    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05319711     iterations=    12 aa      1.90734        -2.02435        -1.34943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88799425     iterations=    17 aa     -2.96783       -0.618888       -0.993717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74326325     iterations=     8 aa      1.88468         1.11929        -1.35587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39867123     iterations=    17 aa     -2.22619        0.269769        0.658645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11100592     iterations=    12 aa    -0.300720        -1.78702         2.24976    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05319711     iterations=     4 aa    -0.230895       -0.935724         1.16943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45134926     iterations=    15 aa     0.741659        -2.40620         1.10980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45134926     iterations=    13 aa     0.957573        0.140193        -1.12799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99265875     iterations=    18 aa     -1.37442       -0.187394         1.16752    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05319711     iterations=    22 aa     0.176384        -1.06252         1.90805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36120644     iterations=    22 aa     0.390975        0.903674        -2.12798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73616181     iterations=    13 aa     0.331139         2.57249       -0.267306    
guidesymopt> BEST orientation guidesym value     -21.05319711     for aa    -0.2460499131       -0.9284446513         1.137905437     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3895461     RMS=    0.6356836374E-02
guidesymcheck> mean and sd:         0.4065536388        0.3361585401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5083780563        1.5083780563       -3.7627509026
guidesymcheck> mean and sd:         0.4356537312        0.3839184341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0808950285        3.5892730848       -3.7627509026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42256 E=    -121.391152070348     steps=   61 RMS= 0.59428E-02 Markov E=    -121.389546143109     t=     2566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42257 E=    -120.127862143473     steps=   92 RMS= 0.77565E-02 Markov E=    -121.391152070348     t=     2566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42258 E=    -120.472651970675     steps=  122 RMS= 0.70683E-02 Markov E=    -121.391152070348     t=     2566.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42259 E=    -120.372184215541     steps=   82 RMS= 0.76811E-02 Markov E=    -121.391152070348     t=     2566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42260 E=    -120.456826194254     steps=   63 RMS= 0.59599E-02 Markov E=    -121.391152070348     t=     2566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42261 E=    -120.081041547450     steps=   62 RMS= 0.54042E-02 Markov E=    -121.391152070348     t=     2566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42262 E=    -121.379750906886     steps=   74 RMS= 0.67153E-02 Markov E=    -121.391152070348     t=     2566.5
guidesymopt> initial guidesym value for identity orientation=    -20.05506341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13645301    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13645301     iterations=    12 aa    -0.269472       -0.929433         1.06321    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13645301     iterations=    13 aa    -0.947543        0.943514        -2.69698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11274601     iterations=    11 aa     -1.18222        0.931391        -1.02170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44821083     iterations=     9 aa     0.549903       -0.924176       -0.501082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52214360     iterations=    21 aa      2.05914       -0.806184        0.500836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23972375     iterations=     9 aa    -0.913445E-01    0.141426         3.07301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55830754     iterations=     9 aa     -2.35754        0.270989       -0.999884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44821083     iterations=    11 aa    -0.943923E-01     2.21703       -0.909451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50287228     iterations=     8 aa    -0.818823        0.212319         1.00711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31860117     iterations=    10 aa      2.50392        0.782320         1.53160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55830754     iterations=    10 aa      2.14190        -1.83578         1.48369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55830754     iterations=    21 aa      1.87357        -1.98987         1.43681    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13645301     iterations=    14 aa      1.56423         1.58159        0.842243E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55830754     iterations=    10 aa      1.10303       -0.117959        -1.67556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23972375     iterations=     7 aa     0.389390E-01    0.110202         1.24996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09948524     iterations=    11 aa      1.64801       -0.920185       -0.544051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06805412     iterations=     9 aa     -1.23171         2.03738        -1.81032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23972375     iterations=    10 aa     0.120261       -0.428559E-01    -1.89352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52214360     iterations=    16 aa    -0.589181        0.778618       -0.199080    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13645301     iterations=    20 aa      2.36454       -0.547853       -0.970595    
guidesymopt> BEST orientation guidesym value     -21.13645301     for aa    -0.2694718538       -0.9294332345         1.063207156     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3797509     RMS=    0.6715328812E-02
guidesymcheck> mean and sd:         0.3831905060        0.3016810535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3863603355        1.3863603355       -3.7982153868
guidesymcheck> mean and sd:         0.4062512751        0.3290647201 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42263 E=    -121.375747403141     steps=   72 RMS= 0.69945E-02 Markov E=    -121.379750906886     t=     2566.5
guidesymopt> initial guidesym value for identity orientation=    -20.15822444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33153660    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33153660     iterations=     8 aa     -1.02162        0.128249        -1.54228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15979374     iterations=     9 aa    -0.500439         1.27124        -1.12477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23637569     iterations=    10 aa     -1.07871         1.11458        -1.24578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55702559     iterations=    12 aa    -0.910182        0.426401        0.651113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54788859     iterations=    12 aa    -0.416544         2.46795       -0.661352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55702559     iterations=    16 aa      2.23515         1.27325         1.33491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54788859     iterations=     7 aa     -1.08231         2.17540       -0.407497    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.33153660     iterations=    20 aa      1.17440         1.91012        0.336481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40518104     iterations=     8 aa     -1.28641        0.143820         1.88720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40518104     iterations=    16 aa    -0.136528        -2.10367       -0.558974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29720760     iterations=     9 aa     -1.88120        0.552597         1.72019    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23637569     iterations=     8 aa     -1.33596       -0.613272        0.762868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44297344     iterations=    12 aa     0.170204        -1.04366        -1.96341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17297292     iterations=    12 aa     -2.45439       -0.929624       -0.287144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17118780     iterations=    11 aa     0.765352       -0.452846         1.03776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23637569     iterations=    21 aa      1.53721       -0.876252       -0.710691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31087914     iterations=    23 aa     0.215328         1.02700        0.241207    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33153660     iterations=     7 aa     0.611913         2.21664        0.633709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10657913     iterations=     9 aa      1.33879        0.406601       -0.113544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17297292     iterations=    10 aa    -0.425117        0.637775         2.69640    
guidesymopt> BEST orientation guidesym value     -21.33153660     for aa     0.6119129801         2.216639707        0.6337090088     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3757474     RMS=    0.6994514806E-02
guidesymcheck> mean and sd:         0.3841667236        0.3322503986 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.4247230202        1.4247230202       -2.7830808948
      61        1.7016026887        1.7016026887       -3.7909865707
guidesymcheck> suggest replacing atom       61 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42264 E=     -119.9531662445 steps=   80 RMS= 0.62599E-02                               t=     2566.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42265 E=     -121.0031777752 steps=   45 RMS= 0.71580E-02                               t=     2566.7
guidesymcheck> mean and sd:         0.3707757708        0.3135461570 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.3311471106        2.1919749710       -3.6999462152
      61        1.4444009671        3.1460036558       -3.3770528695
guidesymcheck> suggest replacing atom       61 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42266 E=     -120.4702872710 steps=   58 RMS= 0.54880E-02                               t=     2566.7
guidesymcheck> suggest replacing atom       64 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42267 E=     -119.3999907672 steps=   64 RMS= 0.68829E-02                               t=     2566.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42268 E=    -119.171468999370     steps=   99 RMS= 0.70853E-02 Markov E=    -121.375747403141     t=     2566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42269 E=    -120.188203512131     steps=   70 RMS= 0.55506E-02 Markov E=    -121.375747403141     t=     2566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42270 E=    -120.541677471596     steps=   80 RMS= 0.60026E-02 Markov E=    -121.375747403141     t=     2566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42271 E=    -120.774720812815     steps=   76 RMS= 0.79572E-02 Markov E=    -121.375747403141     t=     2566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42272 E=    -121.375247737229     steps=   56 RMS= 0.67911E-02 Markov E=    -121.375747403141     t=     2566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42273 E=    -120.289403929821     steps=   63 RMS= 0.79218E-02 Markov E=    -121.375247737229     t=     2567.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42274 E=    -119.909620000603     steps=   90 RMS= 0.72857E-02 Markov E=    -121.375247737229     t=     2567.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42275 E=    -120.516569006204     steps=   82 RMS= 0.52744E-02 Markov E=    -121.375247737229     t=     2567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42276 E=    -120.789554193742     steps=   98 RMS= 0.65742E-02 Markov E=    -121.375247737229     t=     2567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42277 E=    -121.375937857833     steps=   74 RMS= 0.60722E-02 Markov E=    -121.375247737229     t=     2567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42278 E=    -120.713174528701     steps=   94 RMS= 0.62980E-02 Markov E=    -121.375937857833     t=     2567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42279 E=    -121.375983881802     steps=   64 RMS= 0.54926E-02 Markov E=    -121.375937857833     t=     2567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42280 E=    -119.728709524728     steps=   93 RMS= 0.76258E-02 Markov E=    -121.375983881802     t=     2567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42281 E=    -120.195932464363     steps=   69 RMS= 0.77837E-02 Markov E=    -121.375983881802     t=     2567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42282 E=    -119.862754282763     steps=  153 RMS= 0.66255E-02 Markov E=    -121.375983881802     t=     2567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42283 E=    -119.569900565796     steps=   71 RMS= 0.61944E-02 Markov E=    -121.375983881802     t=     2567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42284 E=    -120.988699294773     steps=   64 RMS= 0.47839E-02 Markov E=    -121.375983881802     t=     2567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42285 E=    -118.839075274829     steps=  123 RMS= 0.75989E-02 Markov E=    -121.375983881802     t=     2567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42286 E=    -120.234450979468     steps=  109 RMS= 0.78206E-02 Markov E=    -121.375983881802     t=     2567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42287 E=    -120.622977299845     steps=  136 RMS= 0.74128E-02 Markov E=    -121.375983881802     t=     2567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42288 E=    -121.119349542245     steps=   56 RMS= 0.61833E-02 Markov E=    -121.375983881802     t=     2567.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42289 E=    -120.904659337329     steps=  143 RMS= 0.53062E-02 Markov E=    -121.375983881802     t=     2567.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42290 E=    -120.607176561806     steps=  101 RMS= 0.77652E-02 Markov E=    -121.375983881802     t=     2567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42291 E=    -120.276152462383     steps=  141 RMS= 0.78347E-02 Markov E=    -121.375983881802     t=     2568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42292 E=    -120.241803646852     steps=   99 RMS= 0.52729E-02 Markov E=    -121.375983881802     t=     2568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42293 E=    -120.260049834475     steps=  129 RMS= 0.67860E-02 Markov E=    -121.375983881802     t=     2568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42294 E=    -120.553848025281     steps=   49 RMS= 0.60438E-02 Markov E=    -121.375983881802     t=     2568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42295 E=    -120.801080781657     steps=   79 RMS= 0.33829E-02 Markov E=    -121.375983881802     t=     2568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42296 E=    -121.374914891314     steps=   64 RMS= 0.74902E-02 Markov E=    -121.375983881802     t=     2568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42297 E=    -121.309725529178     steps=  137 RMS= 0.57277E-02 Markov E=    -121.374914891314     t=     2568.3
guidesymopt> initial guidesym value for identity orientation=    -20.07031614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89949642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61373650     iterations=     9 aa     -1.13897        0.995045         2.82662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31049000     iterations=     8 aa    -0.623957        0.377336       -0.132144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61373650     iterations=    13 aa     0.597109        0.781668        0.187560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87168546     iterations=    12 aa      2.23721        0.537554       -0.761186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04255594     iterations=    11 aa     -2.09189        -1.81411       -0.172616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14294222     iterations=     8 aa      1.55495         2.83191       -0.262167E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61373650     iterations=    12 aa      1.06090        0.102108        -1.31489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23345721     iterations=    12 aa     -1.57756       -0.332472         2.47256    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89949642     iterations=    11 aa      2.35666       -0.361224       -0.866599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27082010     iterations=    13 aa      1.21576        -1.13494         1.12823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27082010     iterations=     7 aa     -1.23940        -1.20570        -1.38218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61373650     iterations=    12 aa     -2.31700        0.153849E-01   -0.908345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23345721     iterations=     8 aa      1.84466        -1.04427        0.920704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61373650     iterations=    18 aa      1.03931        0.162650        -1.20793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95895130     iterations=    10 aa      1.29012       -0.671867        0.683984E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61373650     iterations=     7 aa     0.381591        0.927109        0.667542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50197928     iterations=    13 aa     -1.10697       -0.844407         2.61111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41143517     iterations=    15 aa    -0.434880        0.654101       -0.279193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05415648     iterations=    23 aa     0.353212        -2.18439        -1.94124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87168546     iterations=    19 aa     -1.04438       -0.139889        -1.46566    
guidesymopt> BEST orientation guidesym value     -20.89949642     for aa      2.356663664       -0.3612240166       -0.8665993135     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3097255     RMS=    0.5727748117E-02
guidesymcheck> mean and sd:         0.4360665746        0.3655428593 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.6853802694        1.6853802694       -3.1407817491
      61        2.0247686840        2.0247686840       -3.6712028776
guidesymcheck> suggest replacing atom       61 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42298 E=     -119.5876207153 steps=   81 RMS= 0.49715E-02                               t=     2568.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42299 E=     -120.2007741249 steps=   52 RMS= 0.62662E-02                               t=     2568.4
guidesymcheck> mean and sd:         0.4218943927        0.3280152224 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5166149771        2.5204996276       -3.8086788640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42300 E=    -119.866170648373     steps=   93 RMS= 0.74018E-02 Markov E=    -121.309725529178     t=     2568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42301 E=    -121.326421454787     steps=   89 RMS= 0.54212E-02 Markov E=    -121.309725529178     t=     2568.5
guidesymopt> initial guidesym value for identity orientation=    -19.99908679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85384333    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85384333     iterations=    18 aa    -0.537677       -0.814198        0.636640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23411475     iterations=     7 aa     -2.30731       -0.302543         2.22249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36692628     iterations=    11 aa     -1.67823         1.70558       -0.207962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18132161     iterations=     8 aa      1.06273         2.02708         1.84642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16548220     iterations=    10 aa    -0.167401        0.805219        -1.65634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19141277     iterations=    11 aa    -0.956710        -1.59907        0.874413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01188158     iterations=    10 aa    -0.372345        0.491780         2.59336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97983688     iterations=    11 aa      2.34657       -0.708861         1.82802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04547568     iterations=    11 aa      1.26416       -0.640612       -0.567149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34160423     iterations=     9 aa    -0.158180        -1.16394        -1.99981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19141277     iterations=    18 aa     0.507701         1.41490         1.33763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23411475     iterations=    10 aa     -2.13198        0.147259         2.02294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37539052     iterations=     9 aa    -0.950488       -0.279315         2.20237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70901047     iterations=    12 aa      2.48353       -0.789466        -1.15513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36692628     iterations=    10 aa     0.273436       -0.766129        -1.24131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34160423     iterations=    18 aa    -0.548966E-01    -1.13801        -1.84729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47783693     iterations=    13 aa    -0.753251        0.631387        0.252217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19141277     iterations=     8 aa     -1.33397         1.80480        -1.78193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23411475     iterations=     7 aa      1.57831       -0.800595         1.58252    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85384333     iterations=    11 aa     0.139679         2.35521        0.936077    
guidesymopt> BEST orientation guidesym value     -20.85384333     for aa     0.8368561060         2.091222551        0.6096901761     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3264215     RMS=    0.5421157573E-02
guidesymcheck> mean and sd:         0.4105938916        0.2928516416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.3585440844        1.3585440844       -3.8517712110
guidesymcheck> mean and sd:         0.4245874818        0.3230108951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6584530507        3.0169971352       -3.8517712110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42302 E=    -120.858084219392     steps=   69 RMS= 0.45492E-02 Markov E=    -121.326421454787     t=     2568.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42303 E=    -121.085770322519     steps=   64 RMS= 0.68794E-02 Markov E=    -121.326421454787     t=     2568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42304 E=    -120.262353513632     steps=  148 RMS= 0.45237E-02 Markov E=    -121.326421454787     t=     2568.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42305 E=    -119.643866212293     steps=  100 RMS= 0.71806E-02 Markov E=    -121.326421454787     t=     2568.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42306 E=    -120.728233587737     steps=   82 RMS= 0.73422E-02 Markov E=    -121.326421454787     t=     2568.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42307 E=    -120.780988955929     steps=   84 RMS= 0.63564E-02 Markov E=    -121.326421454787     t=     2568.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42308 E=    -120.845828096891     steps=   66 RMS= 0.69377E-02 Markov E=    -121.326421454787     t=     2568.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42309 E=    -120.232283619316     steps=   89 RMS= 0.61848E-02 Markov E=    -121.326421454787     t=     2568.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42310 E=    -120.898183772022     steps=  120 RMS= 0.78530E-02 Markov E=    -121.326421454787     t=     2569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42311 E=    -120.882909807762     steps=   85 RMS= 0.53296E-02 Markov E=    -121.326421454787     t=     2569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42312 E=    -121.322893117147     steps=   87 RMS= 0.76823E-02 Markov E=    -121.326421454787     t=     2569.1
guidesymopt> initial guidesym value for identity orientation=    -19.91156680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80251442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78988130     iterations=    11 aa    -0.117395        0.555898         1.04360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14724964     iterations=    11 aa      1.11453        0.798837        -2.05190    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84619668     iterations=     8 aa    -0.220367         1.64161        0.332875E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97394585     iterations=    12 aa     0.731636        -2.23930         1.89537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27715899     iterations=    14 aa     -3.22526       -0.677446        -1.27059    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80251442     iterations=     9 aa     -1.05632        0.268141        -1.62171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11775729     iterations=     7 aa     0.744631       -0.278780        0.545998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16040656     iterations=    13 aa     -2.20474       -0.978789         1.12760    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80251442     iterations=    23 aa     0.264271        -1.16306         2.09281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79386080     iterations=     7 aa    -0.449817        -2.68841        0.139086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80389179     iterations=    15 aa     0.424178         1.38690       -0.490087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11775729     iterations=    13 aa     -2.45088       -0.636588        0.820991    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80251442     iterations=    10 aa     0.758098        -1.17677         2.67910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85001604     iterations=     9 aa     0.926594         2.10910        -1.18351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80251442     iterations=     9 aa    -0.966113       -0.210282       -0.782002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79386080     iterations=    15 aa     0.371931        -2.73614        0.305913    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80251442     iterations=    13 aa    -0.833132       -0.483107       -0.209833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27715899     iterations=    27 aa      1.55919        -1.70827        0.306336E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66479240     iterations=     7 aa     -2.05331        0.509533         1.33102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02689575     iterations=    11 aa     0.538742         2.15391         1.87625    
guidesymopt> BEST orientation guidesym value     -20.80251442     for aa    -0.8331320839       -0.4831066025       -0.2098328533     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3228931     RMS=    0.7682337163E-02
guidesymcheck> mean and sd:         0.4465565119        0.3441125621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7199509233        1.7199509233       -3.7552978220
guidesymcheck> mean and sd:         0.4544443409        0.3555300415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7199509233        3.4399018465       -3.7552978220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42313 E=    -120.556249765492     steps=   75 RMS= 0.72775E-02 Markov E=    -121.322893117147     t=     2569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42314 E=    -118.800319099204     steps=   85 RMS= 0.61911E-02 Markov E=    -121.322893117147     t=     2569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42315 E=    -119.697757318111     steps=  124 RMS= 0.73656E-02 Markov E=    -121.322893117147     t=     2569.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42316 E=    -121.323682958693     steps=   70 RMS= 0.66636E-02 Markov E=    -121.322893117147     t=     2569.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42317 E=    -120.045045691526     steps=   63 RMS= 0.57857E-02 Markov E=    -121.323682958693     t=     2569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42318 E=    -120.084600316653     steps=  107 RMS= 0.76660E-02 Markov E=    -121.323682958693     t=     2569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42319 E=    -120.437684816475     steps=   68 RMS= 0.67783E-02 Markov E=    -121.323682958693     t=     2569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42320 E=    -120.677940507381     steps=  116 RMS= 0.65321E-02 Markov E=    -121.323682958693     t=     2569.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42321 E=    -119.214764072232     steps=  103 RMS= 0.65887E-02 Markov E=    -121.323682958693     t=     2569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42322 E=    -120.138639966827     steps=   64 RMS= 0.76358E-02 Markov E=    -121.323682958693     t=     2569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42323 E=    -119.313403980020     steps=  177 RMS= 0.63135E-02 Markov E=    -121.323682958693     t=     2569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42324 E=    -120.157074927443     steps=   87 RMS= 0.79434E-02 Markov E=    -121.323682958693     t=     2569.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42325 E=    -121.511836090134     steps=   70 RMS= 0.44925E-02 Markov E=    -121.323682958693     t=     2569.8
guidesymopt> initial guidesym value for identity orientation=    -19.84174808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93459135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01637061     iterations=    12 aa     0.248082        -1.80115        0.510550    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93459135     iterations=    12 aa     -1.03239        0.435353        -1.92283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90405064     iterations=     9 aa     0.387519        0.238017        -1.24898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89123230     iterations=    14 aa     -2.22754        0.140708        0.218664    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72238708     iterations=    10 aa      1.73859         1.28719        -1.28033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94378945     iterations=     9 aa     -1.72904        -2.14974        0.417942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77569475     iterations=     7 aa      1.15663         1.72417        -1.52039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31238863     iterations=    16 aa     -2.21984        0.158747        0.686205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90405064     iterations=     7 aa    -0.891801E-01    0.441219         1.15111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13427264     iterations=    11 aa    -0.702686         2.54387        -2.09507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31238863     iterations=     7 aa     0.651140       -0.765532       -0.355307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34389692     iterations=     7 aa      1.12943        -2.02974       -0.206766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31238863     iterations=    13 aa      1.10911        0.381219         1.81167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31238863     iterations=    11 aa     -1.07878         1.88910       -0.440494    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93459135     iterations=    10 aa     0.609750        -1.14798         2.53358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31238863     iterations=    17 aa    -0.123087E-01    -1.13921        -1.64788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01836057     iterations=    12 aa     -1.28618        -1.37489         1.20312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13918667     iterations=    10 aa     0.304827E-01    0.141219        0.354138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40231303     iterations=     9 aa     0.968126        0.309222       -0.900206    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93459135     iterations=    14 aa      2.07205        -1.58821        -1.27561    
guidesymopt> BEST orientation guidesym value     -20.93459135     for aa     -1.032390129        0.4353531673        -1.922825320     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5118361     RMS=    0.4492537374E-02
guidesymcheck> mean and sd:         0.4028553445        0.2892168189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.3711152655        1.3711152655       -3.7397007303
guidesymcheck> mean and sd:         0.4290676715        0.3273285334 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42326 E=    -120.501215457213     steps=  100 RMS= 0.61941E-02 Markov E=    -121.511836090134     t=     2569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42327 E=    -117.659411995043     steps=   69 RMS= 0.77255E-02 Markov E=    -121.511836090134     t=     2569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42328 E=    -120.116305350933     steps=   71 RMS= 0.69240E-02 Markov E=    -121.511836090134     t=     2570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42329 E=    -121.071129964378     steps=   58 RMS= 0.75632E-02 Markov E=    -121.511836090134     t=     2570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42330 E=    -119.442321758847     steps=   63 RMS= 0.75046E-02 Markov E=    -121.511836090134     t=     2570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42331 E=    -119.748294686897     steps=   69 RMS= 0.65600E-02 Markov E=    -121.511836090134     t=     2570.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42332 E=    -120.831897592422     steps=   94 RMS= 0.74363E-02 Markov E=    -121.511836090134     t=     2570.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42333 E=    -121.108317400079     steps=   93 RMS= 0.66928E-02 Markov E=    -121.511836090134     t=     2570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42334 E=    -120.660288912594     steps=   91 RMS= 0.79417E-02 Markov E=    -121.511836090134     t=     2570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42335 E=    -120.674354864557     steps=   63 RMS= 0.59966E-02 Markov E=    -121.511836090134     t=     2570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42336 E=    -120.768583087586     steps=   96 RMS= 0.58335E-02 Markov E=    -121.511836090134     t=     2570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42337 E=    -120.655700708201     steps=   89 RMS= 0.79912E-02 Markov E=    -121.511836090134     t=     2570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42338 E=    -120.952460825695     steps=   91 RMS= 0.68790E-02 Markov E=    -121.511836090134     t=     2570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42339 E=    -120.603277815238     steps=   83 RMS= 0.43841E-02 Markov E=    -121.511836090134     t=     2570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42340 E=    -121.511011438033     steps=   87 RMS= 0.63798E-02 Markov E=    -121.511836090134     t=     2570.5
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42341 E=    -121.511034178122     steps=   56 RMS= 0.68910E-02 Markov E=    -121.511011438033     t=     2570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42342 E=    -120.192189051338     steps=  126 RMS= 0.62163E-02 Markov E=    -121.511034178122     t=     2570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42343 E=    -121.510586970193     steps=   58 RMS= 0.77186E-02 Markov E=    -121.511034178122     t=     2570.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42344 E=    -121.164408419947     steps=   94 RMS= 0.76810E-02 Markov E=    -121.510586970193     t=     2570.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42345 E=    -121.188644734978     steps=   56 RMS= 0.79400E-02 Markov E=    -121.510586970193     t=     2570.7
guidesymopt> initial guidesym value for identity orientation=    -19.95440754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04383515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12228773     iterations=     8 aa     0.746349         1.98563         1.74119    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52559598     iterations=    22 aa    -0.812394         1.94087       -0.714074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47232638     iterations=    19 aa     -1.04740        0.438540        0.723470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98730725     iterations=    12 aa      1.86236        0.342467         1.13110    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04383515     iterations=     9 aa     -1.06186        0.392703        -1.84874    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04383515     iterations=    15 aa      1.90565        -1.89530        -1.38711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18051073     iterations=    25 aa     -1.01107        -1.47135       -0.844213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31641792     iterations=    17 aa     0.906567        0.203282         1.75681    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04383515     iterations=    11 aa     0.639930         2.17910        0.690548    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98730725     iterations=    12 aa     -1.11735        0.836800       -0.532218E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52559598     iterations=    14 aa     0.881444E-01     2.27238        -1.20125    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04383515     iterations=     8 aa     0.108316        -1.12340         1.83216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09553353     iterations=    10 aa     0.152430         1.96486         2.25367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12228773     iterations=     8 aa     0.618680         2.08378         1.81984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11300465     iterations=    14 aa     -2.75698         1.69628        0.341344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10462773     iterations=     5 aa     -1.33902       -0.788082        -1.63246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47232638     iterations=     7 aa     -1.24677       -0.107010         1.56909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45619538     iterations=     8 aa    -0.173333        0.941549        -1.01617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47895258     iterations=    12 aa     -1.18986        -1.99087        -1.12316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47895258     iterations=     8 aa    -0.592433        0.875786        0.271358    
guidesymopt> BEST orientation guidesym value     -21.04383515     for aa     -1.061855729        0.3927029950        -1.848738613     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1886447     RMS=    0.7939964415E-02
guidesymcheck> mean and sd:         0.4239692701        0.3024154275 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4515601989        0.3562330354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8005569662        2.6602813646       -3.6902232997
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42346 E=    -120.201064901994     steps=   73 RMS= 0.64251E-02 Markov E=    -121.188644734978     t=     2570.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42347 E=    -121.189204704902     steps=   58 RMS= 0.59942E-02 Markov E=    -121.188644734978     t=     2570.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42348 E=    -119.794438085169     steps=  103 RMS= 0.71974E-02 Markov E=    -121.189204704902     t=     2570.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42349 E=    -120.012067375618     steps=   82 RMS= 0.79719E-02 Markov E=    -121.189204704902     t=     2571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42350 E=    -119.521162783215     steps=  139 RMS= 0.69552E-02 Markov E=    -121.189204704902     t=     2571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42351 E=    -119.917108477419     steps=   76 RMS= 0.56404E-02 Markov E=    -121.189204704902     t=     2571.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42352 E=    -121.188679569918     steps=   59 RMS= 0.70786E-02 Markov E=    -121.189204704902     t=     2571.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42353 E=    -121.188958448871     steps=   78 RMS= 0.70788E-02 Markov E=    -121.188679569918     t=     2571.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42354 E=    -119.998078536920     steps=   87 RMS= 0.77899E-02 Markov E=    -121.188958448871     t=     2571.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42355 E=    -119.797412923159     steps=  142 RMS= 0.78983E-02 Markov E=    -121.188958448871     t=     2571.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42356 E=    -120.845390353702     steps=   93 RMS= 0.77018E-02 Markov E=    -121.188958448871     t=     2571.3
guidesymopt> initial guidesym value for identity orientation=    -19.91712443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98900476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34236794     iterations=     7 aa      2.74808        0.412288         1.04727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28670860     iterations=     8 aa     0.183902        0.134463         1.53103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44382549     iterations=     9 aa    -0.540225         1.09745         1.87594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59907027     iterations=    11 aa     -1.95750        -1.29693         1.43644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09941161     iterations=     9 aa     -1.33788        -1.12605         2.13705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44382549     iterations=    11 aa    -0.503449        -2.08216        0.416779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59907027     iterations=    19 aa    -0.921707         1.81571       -0.610448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09941161     iterations=    10 aa     0.710415         1.62135        -2.17811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20765589     iterations=    11 aa     0.652227        -1.42564         1.10736    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98900476     iterations=    14 aa      2.03653        0.764088       -0.369030    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98900476     iterations=    15 aa     -2.64594         1.59993         1.56844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34397050     iterations=     7 aa    -0.631618       -0.531799         2.18907    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98900476     iterations=     8 aa      2.10171        -1.44000        -1.31688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09941161     iterations=    18 aa     -1.16845        -1.53949         2.43328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59907027     iterations=    18 aa     0.267499        -1.22812        -1.28419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34448218     iterations=    10 aa     -1.45566         1.34418        -1.43491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34236794     iterations=     9 aa     0.748442        0.618708        -2.38957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24570347     iterations=    19 aa      1.58030        0.811219        -1.68461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29352439     iterations=    13 aa     0.895830         2.97184       -0.510840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23639705     iterations=     7 aa     0.713463         2.51110        0.406870E-01
guidesymopt> BEST orientation guidesym value     -20.98900476     for aa     -1.074128271        0.5043640418E-01    -1.322428336     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8453904     RMS=    0.7701848721E-02
guidesymcheck> mean and sd:         0.4225066397        0.3037736191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4381957350        1.4381957350       -3.6762766523
guidesymcheck> mean and sd:         0.4233083447        0.3191721793 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.4381957350        2.8763914700       -3.6762766523
      57        1.4727184630        2.0906964141       -3.7190239982
guidesymcheck> suggest replacing atom       57 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42357 E=     -120.4139854364 steps=   64 RMS= 0.68105E-02                               t=     2571.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42358 E=     -118.9383248518 steps=   58 RMS= 0.77983E-02                               t=     2571.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42359 E=    -119.291791990639     steps=   87 RMS= 0.61842E-02 Markov E=    -120.845390353702     t=     2571.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42360 E=    -119.295123138902     steps=  129 RMS= 0.65723E-02 Markov E=    -120.845390353702     t=     2571.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42361 E=    -120.852764233803     steps=   70 RMS= 0.79054E-02 Markov E=    -120.845390353702     t=     2571.6
guidesymopt> initial guidesym value for identity orientation=    -19.91875370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00191278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37520826     iterations=    15 aa    -0.132078E-01    0.816363        -2.12392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60240027     iterations=    15 aa     0.335169         2.24976        -1.32555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35604862     iterations=    10 aa      1.39776        -3.01571        0.410771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46304676     iterations=    17 aa     -1.00449        -2.11124        -1.36738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25345754     iterations=    10 aa      1.19336        -2.18513         1.91880    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00191278     iterations=     7 aa    -0.626813       -0.780830        0.394042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16436945     iterations=     6 aa     0.912798        -1.67426        0.958703    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00191278     iterations=    17 aa    -0.563501       -0.835759        0.546138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13524612     iterations=    10 aa     -2.68777       -0.519905       -0.770541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16436945     iterations=     7 aa      1.34731        -1.48107         1.27030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55116601     iterations=    12 aa    -0.543947        0.822953       -0.298464    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00191278     iterations=    12 aa      2.18283        -1.16925        -1.23741    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00191278     iterations=    13 aa      2.21157        -1.05068        -1.19716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26875795     iterations=    13 aa    -0.612398         2.25897        -1.83892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15232185     iterations=     9 aa     0.913845       -0.458618         1.40376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20141943     iterations=    12 aa    -0.182583        0.394526        -2.67460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60240027     iterations=    13 aa      1.20612        0.852118         2.12919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13524612     iterations=    16 aa     -2.64191         1.71943       -0.979236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33865819     iterations=    16 aa     0.802318         1.30973         1.23138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26381805     iterations=    13 aa     -1.59759        0.817011         1.69129    
guidesymopt> BEST orientation guidesym value     -21.00191278     for aa    -0.5635009101       -0.8357591728        0.5461383112     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8527642     RMS=    0.7905434896E-02
guidesymcheck> mean and sd:         0.4206804290        0.3042628722 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.3563485489        1.3563485489       -3.7326448459
      64        1.5144311775        1.5144311775       -3.6749186343
guidesymcheck> suggest replacing atom       64 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42362 E=     -120.8514649462 steps=   45 RMS= 0.79385E-02                               t=     2571.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42363 E=     -120.5293510550 steps=   86 RMS= 0.59533E-02                               t=     2571.7
guidesymcheck> mean and sd:         0.4278847483        0.3250720572 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5144311775        3.0288623550       -3.0648833763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42364 E=    -120.503592553310     steps=   93 RMS= 0.78377E-02 Markov E=    -120.852764233803     t=     2571.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42365 E=    -120.032920387000     steps=   92 RMS= 0.74662E-02 Markov E=    -120.852764233803     t=     2571.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42366 E=    -120.316180529054     steps=   93 RMS= 0.58645E-02 Markov E=    -120.852764233803     t=     2571.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42367 E=    -118.260523179495     steps=  113 RMS= 0.42979E-02 Markov E=    -120.852764233803     t=     2571.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42368 E=    -120.953934617483     steps=   89 RMS= 0.58443E-02 Markov E=    -120.852764233803     t=     2572.0
guidesymopt> initial guidesym value for identity orientation=    -19.97692656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93501400    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22404652     iterations=    10 aa      1.46053       -0.795350       -0.668272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49995845     iterations=    13 aa      1.91001        -1.07043        0.345877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15614426     iterations=    10 aa      1.06844        0.891024        0.434805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34005533     iterations=    10 aa     0.257196       -0.216686       -0.860428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11109876     iterations=     9 aa      1.58425         1.71213         1.83543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49995845     iterations=     7 aa     -1.12497       -0.233712         1.85016    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93501400     iterations=    17 aa    -0.887908         2.37174         1.23144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16167740     iterations=    15 aa     -1.13866        -1.46606       -0.647646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34005533     iterations=    12 aa     0.327188        0.112345         1.18231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18243866     iterations=    12 aa     -1.27125        -1.09479        -1.69902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48394654     iterations=    10 aa     0.140969E-01    -2.06385       -0.237206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49995845     iterations=    10 aa     -1.09456       -0.889340         2.65941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22744147     iterations=    15 aa    -0.272902         2.12169        -1.82200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22744147     iterations=     8 aa    -0.246102        -2.36724         2.09309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49995845     iterations=    11 aa    -0.956078        0.324744        0.893028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27534389     iterations=    13 aa     -1.42509       -0.330955        -1.95247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49995845     iterations=     8 aa    -0.782546        0.585603        0.315813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64993752     iterations=    14 aa     0.338334         2.25669        -1.30444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11109876     iterations=    10 aa    -0.600826E-01    -2.03733        -1.35690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25490166     iterations=    26 aa      1.27227        0.546450        0.263055    
guidesymopt> BEST orientation guidesym value     -20.93501400     for aa    -0.8879078416         2.371739904         1.231436364     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9539346     RMS=    0.5844289752E-02
guidesymcheck> mean and sd:         0.4229327145        0.2904257023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5560871023        1.5560871023       -3.8007958590
guidesymcheck> mean and sd:         0.4239489365        0.2711189408 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42369 E=    -120.949395842994     steps=   63 RMS= 0.73561E-02 Markov E=    -120.953934617483     t=     2572.1
guidesymopt> initial guidesym value for identity orientation=    -19.98086260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94080556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59842867     iterations=     9 aa     -2.32560        0.806318        -1.15827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46444192     iterations=    14 aa    -0.379036        0.922950       -0.669240    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94080556     iterations=    14 aa     0.221731         2.30128        0.829800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67730927     iterations=    12 aa    -0.339598        -1.37745        -2.03742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59842867     iterations=     9 aa     -2.15739       -0.572503       -0.576122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59842867     iterations=    15 aa      1.10644       -0.239430        -1.79118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43929411     iterations=    10 aa    -0.135833         1.09517         1.15475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29814352     iterations=    12 aa    -0.117451        -1.01048        0.114171    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94080556     iterations=    11 aa      1.32794         1.73983        0.229597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43929411     iterations=     7 aa     -2.05183       -0.825203       -0.785490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27854938     iterations=     8 aa     0.980649       -0.984216         1.70967    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67730927     iterations=     7 aa     -2.05474        -1.02197         1.31326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24204334     iterations=    12 aa     0.563706         2.07818         1.17806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43929411     iterations=    10 aa     0.954351E-01     1.06077        0.771702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19877985     iterations=    10 aa     -1.66663        0.302570       -0.866629E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15888615     iterations=     9 aa      1.95251        0.614964        -2.01990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67730927     iterations=    12 aa     0.231780         2.24919        -1.25116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35070030     iterations=     7 aa      2.75157        0.534761         1.05437    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94080556     iterations=    10 aa    -0.650803         2.38905         1.16345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22265515     iterations=    11 aa     -1.21946        -1.52474         1.04081    
guidesymopt> BEST orientation guidesym value     -20.94080556     for aa    -0.6243618229       -0.7365304605        0.2784954586     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9493958     RMS=    0.7356110101E-02
guidesymcheck> mean and sd:         0.4233801624        0.2739728544 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4218981649        0.2887218542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5003072110        2.3171727248       -3.8001164390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42370 E=    -120.580251999925     steps=   95 RMS= 0.57913E-02 Markov E=    -120.949395842994     t=     2572.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42371 E=    -118.954032843358     steps=  140 RMS= 0.53188E-02 Markov E=    -120.949395842994     t=     2572.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42372 E=    -121.156054647121     steps=  122 RMS= 0.65977E-02 Markov E=    -120.949395842994     t=     2572.3
guidesymopt> initial guidesym value for identity orientation=    -20.22645918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93178253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37279645     iterations=    10 aa     -1.60683       -0.886719        0.249631    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32744547     iterations=     8 aa     0.480008        -2.28909         2.11696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93178253     iterations=    10 aa      1.77629        -2.17498        -1.41137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85601449     iterations=     8 aa     0.951983       -0.905183        -2.71951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56343697     iterations=    13 aa      2.02428       -0.717654        0.635511    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42631194     iterations=    11 aa      1.20235        0.182890         2.16710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50671201     iterations=     8 aa    -0.453598       -0.112958        0.370273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50671201     iterations=    15 aa      2.65325       -0.403492       -0.130165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32122252     iterations=    13 aa    -0.732923         1.53776        0.583888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66034769     iterations=    21 aa     0.830923       -0.752437       -0.303589E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66034769     iterations=    12 aa     0.168020        -1.20042        -1.26311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58830487     iterations=     7 aa     0.100275        0.578619E-01    0.888636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48578730     iterations=     8 aa    -0.724054        0.851212        0.665338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32122252     iterations=     8 aa     -1.77229        0.819107         1.56041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85601449     iterations=    10 aa    -0.870789         1.01548         2.77403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37279645     iterations=    15 aa     -1.57386         1.38722        -1.40240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85601449     iterations=     8 aa     0.768571        0.474637       -0.353899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38259903     iterations=    10 aa     -2.47770        0.456197        -1.37956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66034769     iterations=    11 aa     -1.52272         1.32831        0.197559E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93178253     iterations=    16 aa    -0.999234        0.738056        -2.39584    
guidesymopt> BEST orientation guidesym value     -20.93178253     for aa    -0.9992337125        0.7380562738        -2.395843181     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1560546     RMS=    0.6597661330E-02
guidesymcheck> mean and sd:         0.4666300057        0.3785443235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8396047367        1.8396047367       -3.7456341828
guidesymcheck> mean and sd:         0.4849724958        0.4284293997 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.1996662851        2.6913031836       -3.5856220783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42373 E=    -120.125935425743     steps=   96 RMS= 0.79245E-02 Markov E=    -121.156054647121     t=     2572.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42374 E=    -120.717998594218     steps=  105 RMS= 0.79276E-02 Markov E=    -121.156054647121     t=     2572.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42375 E=    -120.491340185246     steps=  100 RMS= 0.78646E-02 Markov E=    -121.156054647121     t=     2572.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42376 E=    -118.633406646876     steps=  106 RMS= 0.42693E-02 Markov E=    -121.156054647121     t=     2572.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42377 E=    -120.928140870882     steps=  138 RMS= 0.70256E-02 Markov E=    -121.156054647121     t=     2572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42378 E=    -119.196993402652     steps=   99 RMS= 0.64785E-02 Markov E=    -121.156054647121     t=     2572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42379 E=    -119.207796556128     steps=  124 RMS= 0.70045E-02 Markov E=    -121.156054647121     t=     2572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42380 E=    -121.039429557884     steps=  112 RMS= 0.69929E-02 Markov E=    -121.156054647121     t=     2572.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42381 E=    -120.577863728855     steps=  111 RMS= 0.63196E-02 Markov E=    -121.156054647121     t=     2572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42382 E=    -121.111693029628     steps=  157 RMS= 0.62713E-02 Markov E=    -121.156054647121     t=     2573.0
guidesymopt> initial guidesym value for identity orientation=    -20.62355910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79746966    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91789421     iterations=    10 aa      2.70027       -0.457019       -0.336525E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27605071     iterations=    11 aa     0.511177         2.24505        0.731949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53208753     iterations=     9 aa    -0.583722        -1.54688        0.169234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23872328     iterations=    14 aa      1.03965        0.503534E-01    -1.41764    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27605071     iterations=     9 aa      2.06528        -1.62487        -1.30361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91789421     iterations=    12 aa    -0.394640       -0.131486        0.846340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96244336     iterations=    12 aa      1.95779       -0.907283        0.436658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80016778     iterations=    11 aa    -0.583547       -0.617098         2.28874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52824947     iterations=     8 aa      1.14664        0.983170        -1.33255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79746966     iterations=     9 aa    -0.992862       -0.994169        0.747351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78362772     iterations=    12 aa     0.757738         1.79989         1.35301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96244336     iterations=    11 aa    -0.642464E-02     1.11161        -1.37468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23872328     iterations=    21 aa      2.87739        -1.20200         1.49798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65219734     iterations=     8 aa     -1.36744       -0.376872       -0.629523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.23872328     iterations=    12 aa    -0.579104        -2.17333        0.542075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95846498     iterations=     9 aa     -1.35428        0.569093        -2.30101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72991568     iterations=    17 aa     0.181543         1.09315        -1.07266    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27605071     iterations=    11 aa    -0.215480       -0.991892         1.25797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91789421     iterations=     6 aa      2.73460        0.218185        0.104389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23872328     iterations=    19 aa      1.09726       -0.223014        -1.86379    
guidesymopt> BEST orientation guidesym value     -21.27605071     for aa      2.065280598        -1.624869379        -1.303607915     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1116930     RMS=    0.6271324749E-02
guidesymcheck> mean and sd:         0.4752352560        0.4303959980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.8490498583        1.8490498583       -3.6282935658
      17        2.1540398138        2.1540398138       -3.8309556790
guidesymcheck> suggest replacing atom       17 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42383 E=     -120.2677731584 steps=   82 RMS= 0.64671E-02                               t=     2573.0
guidesymcheck> suggest replacing atom       57 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42384 E=     -120.9728701299 steps=   74 RMS= 0.76292E-02                               t=     2573.1
guidesymcheck> mean and sd:         0.4497747949        0.3498707912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6462425158        2.6437252806       -3.8328250481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42385 E=    -121.138412450350     steps=   66 RMS= 0.61956E-02 Markov E=    -121.111693029628     t=     2573.1
guidesymopt> initial guidesym value for identity orientation=    -20.17990971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65720488    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38788570     iterations=    30 aa    -0.874030E-01   -0.601024         2.89611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16989103     iterations=    11 aa    -0.812536        -1.42665        0.323105E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32244592     iterations=    10 aa     -1.49082         1.48469        0.777084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27680408     iterations=    11 aa    -0.765952        -1.45080        -1.44375    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95335015     iterations=    11 aa     -2.32220       -0.113575       -0.830542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30765529     iterations=    12 aa      1.27927       -0.159767       -0.971503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48270664     iterations=    21 aa     -1.56857        0.920362       -0.997933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23928242     iterations=     8 aa     -1.17084       -0.836307        -1.30972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27509097     iterations=     8 aa    -0.481050        0.378905        0.257153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28492395     iterations=     8 aa     0.323053        -1.81045        0.426858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27509097     iterations=     8 aa     0.367743        0.707781        -2.40181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34185082     iterations=    15 aa     0.241619         2.01774         1.11379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54774997     iterations=     8 aa     -1.84143         1.08026        0.216317E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16989103     iterations=    10 aa     0.652318         1.35246        0.144001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29359682     iterations=    14 aa     -2.40291        -1.33936        -1.08180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65720488     iterations=    16 aa    -0.115436        -2.39919        -1.01806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16989103     iterations=    11 aa      1.59459        -1.41308         1.95031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17922595     iterations=    14 aa     -1.80763         2.19225        0.576907    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95307479     iterations=    13 aa     -1.08133        0.484524        -2.05307    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95335015     iterations=    16 aa     0.939133        0.310238       -0.913411    
guidesymopt> BEST orientation guidesym value     -20.95335015     for aa     0.9391334908        0.3102381425       -0.9134111429     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1384125     RMS=    0.6195647048E-02
guidesymcheck> mean and sd:         0.4426784301        0.3122486448 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4337555674        0.3138455762 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3777846550        2.4375570562       -3.8509620760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42386 E=    -119.371699918823     steps=   86 RMS= 0.68990E-02 Markov E=    -121.138412450350     t=     2573.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42387 E=    -119.067377620842     steps=  131 RMS= 0.58546E-02 Markov E=    -121.138412450350     t=     2573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42388 E=    -119.055673847085     steps=   85 RMS= 0.65771E-02 Markov E=    -121.138412450350     t=     2573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42389 E=    -119.432996082932     steps=   91 RMS= 0.58219E-02 Markov E=    -121.138412450350     t=     2573.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42390 E=    -121.235779165688     steps=   69 RMS= 0.71748E-02 Markov E=    -121.138412450350     t=     2573.4
guidesymopt> initial guidesym value for identity orientation=    -20.29018753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30679164    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56214673     iterations=    10 aa     0.787689         1.59808       -0.741032    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80642447     iterations=    16 aa      2.22022        -1.09931        -1.21804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26169882     iterations=     8 aa     -1.46287         2.00102        0.827016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58744613     iterations=     9 aa    -0.360442        -1.28911        -2.21163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58744613     iterations=    21 aa     -2.13918       -0.969561         1.14921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74881008     iterations=     8 aa     -1.11031       -0.435634         1.94873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58744613     iterations=    16 aa     -1.43455         1.54906       -0.275009    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04734344     iterations=     9 aa     0.955113        0.288963       -0.956868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34819188     iterations=    10 aa     0.267729       -0.889574       -0.371099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33311666     iterations=    13 aa    -0.777958         1.04144        -1.18516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80642447     iterations=     8 aa     -1.05147        0.821128        -2.43260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22714217     iterations=    11 aa    -0.104142       -0.516532        0.427070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56214673     iterations=     9 aa     0.347004         1.70224       -0.367636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80642447     iterations=     7 aa    -0.244800        -1.02065         1.16244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34819188     iterations=     7 aa    -0.954087       -0.811493        -2.46141    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04734344     iterations=     8 aa      1.04943       -0.998451        -2.79493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58754092     iterations=    14 aa     -1.43156        -1.02763        0.664693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80642447     iterations=    11 aa    -0.431799         2.37942         1.12625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80642447     iterations=    16 aa      1.99388        0.870134       -0.331099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80642447     iterations=    10 aa      2.23889        -1.01381        -1.18938    
guidesymopt> BEST orientation guidesym value     -21.04734344     for aa      1.049428175       -0.9984514669        -2.794933239     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2357792     RMS=    0.7174808060E-02
guidesymcheck> mean and sd:         0.4308034194        0.3273988394 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4217673202        0.3162528918 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42391 E=    -120.457942741892     steps=  112 RMS= 0.78428E-02 Markov E=    -121.235779165688     t=     2573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42392 E=    -119.547606647954     steps=   83 RMS= 0.58484E-02 Markov E=    -121.235779165688     t=     2573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42393 E=    -119.691772497754     steps=   72 RMS= 0.50259E-02 Markov E=    -121.235779165688     t=     2573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42394 E=    -119.137660115147     steps=  106 RMS= 0.70222E-02 Markov E=    -121.235779165688     t=     2573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42395 E=    -120.858169308349     steps=  139 RMS= 0.72888E-02 Markov E=    -121.235779165688     t=     2573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42396 E=    -118.995805596492     steps=   94 RMS= 0.79163E-02 Markov E=    -121.235779165688     t=     2573.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42397 E=    -121.236152471629     steps=   49 RMS= 0.69669E-02 Markov E=    -121.235779165688     t=     2573.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42398 E=    -120.615744422734     steps=   63 RMS= 0.78289E-02 Markov E=    -121.236152471629     t=     2573.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42399 E=    -119.723863322345     steps=   94 RMS= 0.57703E-02 Markov E=    -121.236152471629     t=     2573.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42400 E=    -120.932290234185     steps=   53 RMS= 0.58036E-02 Markov E=    -121.236152471629     t=     2573.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42401 E=    -120.486845722243     steps=  110 RMS= 0.73854E-02 Markov E=    -121.236152471629     t=     2574.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42402 E=    -121.269552059530     steps=   85 RMS= 0.64432E-02 Markov E=    -121.236152471629     t=     2574.0
guidesymopt> initial guidesym value for identity orientation=    -20.39700018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41987099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60157209     iterations=     9 aa     -1.99276        -1.43040         1.53146    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06868620     iterations=    16 aa     -1.51661        0.785061         3.26266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32534766     iterations=    11 aa     -2.15356       -0.996590E-01     1.72561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77798132     iterations=    26 aa      2.18919         1.51217         1.44930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41987099     iterations=     7 aa    -0.937815         3.01036       -0.646503E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45387549     iterations=    12 aa      1.35515       -0.575607       -0.359315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77798132     iterations=    12 aa    -0.348557        0.964292       -0.683198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32534766     iterations=     9 aa      1.67776         1.32550        -1.69774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77798132     iterations=    12 aa      1.69551        -1.31633        0.221984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46296927     iterations=     9 aa    -0.866122         1.39835        0.616418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77798132     iterations=    12 aa      2.35090        0.407687         1.11609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75231812     iterations=     9 aa    -0.756276       -0.625549        0.795281E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39779805     iterations=     9 aa     -2.31464        -1.27079       -0.227408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61815703     iterations=     9 aa    -0.343908        -1.44413         1.26849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75231812     iterations=    11 aa      1.03910         1.94242        0.492442    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06868620     iterations=    14 aa     0.965612        0.179196        -1.12035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40187955     iterations=     7 aa      1.85220       -0.567502       -0.618753E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46296927     iterations=     8 aa      1.22728        -1.08448         1.08736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63928636     iterations=     8 aa     -1.46038         1.66395       -0.103715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77798132     iterations=    27 aa     0.350353         1.13168        -1.84199    
guidesymopt> BEST orientation guidesym value     -21.06868620     for aa     -1.516611128        0.7850612266         3.262664158     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2695521     RMS=    0.6443153572E-02
guidesymcheck> mean and sd:         0.4450064107        0.3430817351 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4310652524        0.3113432955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42403 E=    -120.138243693503     steps=   89 RMS= 0.74600E-02 Markov E=    -121.269552059530     t=     2574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42404 E=    -121.335645301185     steps=   70 RMS= 0.70592E-02 Markov E=    -121.269552059530     t=     2574.2
guidesymopt> initial guidesym value for identity orientation=    -20.47935007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48174779    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78721316     iterations=    18 aa     -1.77757         2.13815         1.49923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21621596     iterations=     9 aa     0.448138        0.701408        -1.52687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53339120     iterations=    15 aa    -0.921571        -1.21577        -1.19255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73514648     iterations=    10 aa     0.787315E-01    -1.00086        -1.39802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48174779     iterations=    10 aa     -3.12961       -0.794008E-01   -0.273246E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43030641     iterations=    18 aa    -0.196181E-01     1.64722         2.03916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21531786     iterations=     8 aa      1.11560        -1.53151         1.53548    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78721316     iterations=    19 aa     -1.09672        0.252672        -1.63698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46008366     iterations=    10 aa      2.57509         1.04953        0.140457    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78721316     iterations=    18 aa    -0.974353       -0.279461       -0.724925    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81123324     iterations=    10 aa      2.08647       -0.641156        0.566066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34556841     iterations=    13 aa    -0.151398       -0.465508        0.691967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73514648     iterations=    11 aa     0.256854       -0.929051        -1.04770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27464427     iterations=     9 aa    -0.929216         1.48885         1.79873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36986430     iterations=     9 aa     -1.64803         2.77848       -0.805756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43030641     iterations=    20 aa      1.01707        -1.30253        -2.05131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46260801     iterations=    10 aa    -0.234410        -2.42959        -1.69006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43030641     iterations=    10 aa      1.04089        0.821229        0.556256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43030641     iterations=    28 aa    -0.770782         2.40644        -1.93048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46008366     iterations=     7 aa    -0.288482        0.324173        -1.89124    
guidesymopt> BEST orientation guidesym value     -20.81123324     for aa      2.086469344       -0.6411557671        0.5660663884     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3356453     RMS=    0.7059162421E-02
guidesymcheck> mean and sd:         0.5029742319        0.3767903571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7768841843        1.7768841843       -3.7499918798
guidesymcheck> mean and sd:         0.4586889310        0.3415913951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.4937487556        2.0387299153       -3.4964273138
      49        1.7558513430        2.7900252782       -3.3042035229
guidesymcheck> suggest replacing atom       49 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42405 E=     -120.3103548594 steps=   67 RMS= 0.77984E-02                               t=     2574.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42406 E=     -120.0670495275 steps=  117 RMS= 0.61105E-02                               t=     2574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42407 E=    -119.472948344839     steps=  154 RMS= 0.75171E-02 Markov E=    -121.335645301185     t=     2574.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42408 E=    -120.215777896688     steps=  138 RMS= 0.72099E-02 Markov E=    -121.335645301185     t=     2574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42409 E=    -119.963554061855     steps=   71 RMS= 0.71872E-02 Markov E=    -121.335645301185     t=     2574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42410 E=    -120.587144486602     steps=   59 RMS= 0.79378E-02 Markov E=    -121.335645301185     t=     2574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42411 E=    -119.748278991109     steps=  100 RMS= 0.79139E-02 Markov E=    -121.335645301185     t=     2574.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42412 E=    -121.168161749153     steps=   79 RMS= 0.76913E-02 Markov E=    -121.335645301185     t=     2574.7
guidesymopt> initial guidesym value for identity orientation=    -20.41858531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44352716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41019093     iterations=    10 aa    -0.608228E-01    -1.37214       -0.188398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12969516     iterations=     9 aa     -2.55424        0.935996E-01     1.51366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08902592     iterations=    11 aa     0.770898E-01     1.35567        0.247266    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66867064     iterations=    10 aa      1.00747        0.160489         1.58605    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69738891     iterations=    10 aa    -0.752907       -0.654660        0.503489E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71215134     iterations=    10 aa     -1.05755        0.232488         1.18758    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69738891     iterations=    16 aa    -0.512504         2.37526         1.17672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41019093     iterations=     9 aa     0.341789        -1.33453        0.305909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47371616     iterations=     8 aa     -1.57406        0.630152E-01   -0.870056E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87324243     iterations=     8 aa    -0.783722        -2.02764        0.358819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41019093     iterations=    11 aa    -0.922835        -1.16287        -1.22262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44352716     iterations=     9 aa     -3.06154        0.541664        0.163939E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47371616     iterations=    20 aa      1.46463       -0.667938       -0.693173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34543752     iterations=     7 aa    -0.274267       -0.388685         1.64848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66867064     iterations=    13 aa     -2.31009        -1.01389         1.10268    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87324243     iterations=    16 aa      1.19197       -0.412376        -2.19824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71215134     iterations=    11 aa     0.837842        -1.97943       -0.352443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66867064     iterations=    19 aa    -0.222117         2.36153       -0.809177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25992321     iterations=    10 aa     0.475292        0.281563       -0.788615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23146712     iterations=    12 aa     -2.01100        0.839775        -1.90493    
guidesymopt> BEST orientation guidesym value     -20.87324243     for aa    -0.7837215887        -2.027641431        0.3588190691     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1681617     RMS=    0.7691340023E-02
guidesymcheck> mean and sd:         0.4545931681        0.3655171333 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.5863360606        1.5863360606       -3.8453716652
      47        1.6565205650        1.6565205650       -3.4422072909
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42413 E=     -119.0794811161 steps=   73 RMS= 0.76000E-02                               t=     2574.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42414 E=     -121.1676843270 steps=   54 RMS= 0.75393E-02                               t=     2574.8
guidesymcheck> mean and sd:         0.4564897998        0.3769537693 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8189004213        2.0448418458       -3.4537951541
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42415 E=    -120.560023290411     steps=  121 RMS= 0.79898E-02 Markov E=    -121.168161749153     t=     2574.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42416 E=    -119.985173308923     steps=   98 RMS= 0.67937E-02 Markov E=    -121.168161749153     t=     2574.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42417 E=    -119.961062260213     steps=  107 RMS= 0.43746E-02 Markov E=    -121.168161749153     t=     2574.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42418 E=    -118.999789701835     steps=   90 RMS= 0.76727E-02 Markov E=    -121.168161749153     t=     2575.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42419 E=    -120.957406365004     steps=   76 RMS= 0.67651E-02 Markov E=    -121.168161749153     t=     2575.0
guidesymopt> initial guidesym value for identity orientation=    -20.47835335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00154767    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00154767     iterations=    10 aa     0.673978        0.668215       -0.796797E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48711352     iterations=    15 aa     0.586067        -1.50797        0.353101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62565104     iterations=    14 aa     -2.14766        0.676233        0.417686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68840286     iterations=    12 aa     -1.33209        -2.15859        -1.29391    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51098068     iterations=    13 aa     0.662616         3.04834       -0.678445E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48711352     iterations=    15 aa     -1.69934        0.617242         1.65242    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72289019     iterations=    11 aa     -1.11232        0.870154E-01    -1.40690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21784093     iterations=    10 aa    -0.856654        0.160149         2.85653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45685932     iterations=    12 aa     -1.80109        0.799492        0.670639    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00154767     iterations=    23 aa     0.800005        0.526252       -0.447570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58575709     iterations=    11 aa     -2.25086        0.566676       -0.843587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69072661     iterations=    24 aa    -0.734504        0.629993        0.109296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48711352     iterations=    13 aa     -1.81103        0.457393         1.79053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21821538     iterations=    13 aa     -2.65799         1.19804        0.504563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25393414     iterations=     7 aa      1.56303        -2.01274       -0.439446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68840286     iterations=    11 aa    -0.137002         1.02731        -1.04273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62408947     iterations=    20 aa     -1.88737        0.784000        0.388664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25393414     iterations=     7 aa    -0.537453        0.375815       -0.457277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48711352     iterations=    19 aa    -0.312718         1.50374        0.994541E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48711352     iterations=    22 aa     0.732049        -1.45570        0.499697    
guidesymopt> BEST orientation guidesym value     -21.00154767     for aa     0.8000054670        0.5262516521       -0.4475703635     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9574064     RMS=    0.6765147573E-02
guidesymcheck> mean and sd:         0.4322197458        0.3019983273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4464069994        0.3194839567 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42420 E=    -120.457201022900     steps=  169 RMS= 0.64923E-02 Markov E=    -120.957406365004     t=     2575.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42421 E=    -120.317980069980     steps=   76 RMS= 0.69752E-02 Markov E=    -120.957406365004     t=     2575.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42422 E=    -121.158779271453     steps=  140 RMS= 0.63217E-02 Markov E=    -120.957406365004     t=     2575.3
guidesymopt> initial guidesym value for identity orientation=    -20.34214601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36925516    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36925516     iterations=     6 aa     -2.72884        -1.54919        0.661705E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25154020     iterations=    10 aa      2.03582        -1.83295       -0.483890    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36925516     iterations=    30 aa     -1.71504         2.58156       -0.250080E-04
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66450633     iterations=    13 aa     -1.50484         1.64436       -0.163065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12633836     iterations=     9 aa      1.24846        0.665045        -1.77671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36925516     iterations=    14 aa     -2.71504         1.50428        0.301879E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14900537     iterations=     6 aa      1.52276        -1.21468        -1.47244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65012208     iterations=    18 aa      1.96612        -1.87204        -1.46459    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90465972     iterations=    14 aa    -0.928836        -2.00423        0.355169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67422852     iterations=    11 aa     -2.45836        -1.86372        -1.52573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36925516     iterations=     9 aa      1.30595        -2.90306        0.109896E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67422852     iterations=    18 aa      1.73205        -1.32272       -0.667841E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55383902     iterations=    12 aa     -1.05268        -1.31708        -2.97894    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90465972     iterations=    21 aa    -0.827154        -2.05692        0.412261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36925516     iterations=    10 aa     0.187079E-01   -0.380408E-01   -0.259397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13975647     iterations=    16 aa     -1.91947         1.49588        -2.17711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94025826     iterations=     7 aa     0.173534        -1.05515        -2.29457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66450633     iterations=     7 aa     -2.35518       -0.405917        0.888096    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90465972     iterations=    14 aa    -0.731933E-02    -2.31461        0.813622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50595102     iterations=    10 aa      2.00293        0.911064       -0.827673    
guidesymopt> BEST orientation guidesym value     -20.90465972     for aa    -0.9288356386        -2.004228108        0.3551692222     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1587793     RMS=    0.6321678436E-02
guidesymcheck> mean and sd:         0.4543872379        0.3224799059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4465004348        1.4465004348       -3.1477247893
guidesymcheck> mean and sd:         0.4357432124        0.2845978271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42423 E=    -119.780815130139     steps=  116 RMS= 0.68538E-02 Markov E=    -121.158779271453     t=     2575.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42424 E=    -120.091010357979     steps=   97 RMS= 0.67769E-02 Markov E=    -121.158779271453     t=     2575.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42425 E=    -121.167893376622     steps=   60 RMS= 0.74298E-02 Markov E=    -121.158779271453     t=     2575.5
guidesymopt> initial guidesym value for identity orientation=    -20.25047638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49679150    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71757053     iterations=     6 aa      1.00286        0.130205         1.48165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69081294     iterations=    12 aa      1.46169        0.853167        -3.05330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17860748     iterations=     7 aa      2.02065         1.31488        -1.30528    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69081294     iterations=    10 aa      1.81076         2.28429         1.56017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26486780     iterations=     6 aa     0.882256         1.69534       -0.833674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68211966     iterations=     8 aa     -1.64745         2.16508         1.42766    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25197009     iterations=     7 aa     -1.63621         2.66737        0.492354E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68211966     iterations=    12 aa      1.88647         1.09591       -0.226370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56964791     iterations=    17 aa     0.988773       -0.370743        0.208927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19230537     iterations=    13 aa    -0.256850        0.342991E-01   -0.663404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48408282     iterations=    24 aa      1.49443        0.569413        0.562566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19230537     iterations=    12 aa     0.668826         2.94160        0.351550    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76828624     iterations=    20 aa     0.127542E-01    -2.25666        0.813091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35731684     iterations=    13 aa    -0.990289         1.23494        0.834185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56964791     iterations=     9 aa     -1.06797         1.88464       -0.691870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56964791     iterations=     7 aa     0.353773        -1.10571        -1.41333    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76828624     iterations=    14 aa     -1.81997        -1.15828       -0.342617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68211966     iterations=    17 aa    -0.220196        -1.00771         1.15628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13785896     iterations=    14 aa     0.492636        -3.24196        0.322724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69081294     iterations=    10 aa    -0.631897        0.769490       -0.731719E-01
guidesymopt> BEST orientation guidesym value     -20.76828624     for aa     0.1275423046E-01    -2.256658465        0.8130914689     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1678934     RMS=    0.7429769850E-02
guidesymcheck> mean and sd:         0.4760826621        0.3901380830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7714150136        1.7714150136       -3.2210611510
guidesymcheck> mean and sd:         0.4857840925        0.4300960488 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.3475629891        3.9575363164       -3.2321010933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42426 E=    -119.802815811334     steps=   74 RMS= 0.68348E-02 Markov E=    -121.167893376622     t=     2575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42427 E=    -121.096673459859     steps=   52 RMS= 0.66014E-02 Markov E=    -121.167893376622     t=     2575.6
guidesymopt> initial guidesym value for identity orientation=    -20.31174327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68484591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60055184     iterations=    16 aa      1.84019        -1.14319        0.316704E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68484591     iterations=     7 aa     -2.10326         1.94511         1.52349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44187991     iterations=    12 aa      1.24367         1.20273        -1.47638    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80609504     iterations=    18 aa     0.246887        -2.25659        0.895923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33240246     iterations=     8 aa      2.65400         1.78935        0.141868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73357577     iterations=    12 aa      2.78042         1.53682        -1.43697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76398788     iterations=    12 aa      2.39367        0.432847         1.12185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33240246     iterations=     9 aa     -2.89158        -1.10863       -0.155517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73357577     iterations=    12 aa     0.355145       -0.884891       -0.970440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54467167     iterations=     7 aa     0.816105        -1.16414         2.02977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59219044     iterations=     7 aa     0.220492        -1.19142        -1.63765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33412778     iterations=    11 aa     0.344003E-01    0.237340E-01     1.71016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44187991     iterations=    17 aa     0.958257        -1.36220        0.711008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44187991     iterations=    13 aa     0.927385        -1.37830        0.679600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45415560     iterations=    12 aa     0.225753         1.11057         1.59096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68484591     iterations=    12 aa     -1.35223         2.25976         1.38719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15146080     iterations=    13 aa     -1.50313         1.53184        0.708330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48837534     iterations=    16 aa    -0.284045         2.13659       -0.492219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07421502     iterations=    10 aa     0.205429         1.81873        -1.84604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57687310     iterations=    15 aa      1.43910       -0.749885       -0.720560    
guidesymopt> BEST orientation guidesym value     -20.80609504     for aa     0.2468867039        -2.256588721        0.8959226383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0966735     RMS=    0.6601351822E-02
guidesymcheck> mean and sd:         0.4855720561        0.3904088640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6852856585        1.6852856585       -3.8498827913
guidesymcheck> mean and sd:         0.5041925745        0.4355466703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.2098703244        3.7287436597       -3.1014608077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42428 E=    -120.358741464480     steps=   91 RMS= 0.63061E-02 Markov E=    -121.096673459859     t=     2575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42429 E=    -120.944569916889     steps=   94 RMS= 0.52301E-02 Markov E=    -121.096673459859     t=     2575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42430 E=    -120.073191920062     steps=   99 RMS= 0.64254E-02 Markov E=    -121.096673459859     t=     2575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42431 E=    -121.169047758007     steps=   53 RMS= 0.44100E-02 Markov E=    -121.096673459859     t=     2575.8
guidesymopt> initial guidesym value for identity orientation=    -20.27674250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29666066    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84209028     iterations=    13 aa      1.03861        -2.19662         1.19767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51303513     iterations=    13 aa     0.939055        -1.52791        -1.44457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69878687     iterations=    11 aa     0.380908         2.23623        0.778974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45713702     iterations=    21 aa    -0.606937         1.32210         2.67177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74141529     iterations=    18 aa     -1.16032        -2.21971        -1.24567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56667273     iterations=     7 aa     0.823823       -0.777770       -0.539562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84209028     iterations=    14 aa     -2.31241         1.19349        -1.40627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35978307     iterations=    16 aa    -0.804005        0.523666         2.88858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45713702     iterations=    10 aa    -0.741646E-02     1.20467         1.96479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56667273     iterations=    22 aa    -0.436943        -1.46823        -2.41739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18596829     iterations=     9 aa    -0.167126E-01     1.22005        0.988313E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29666066     iterations=     9 aa     -3.03210        0.633893        0.626607E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29666066     iterations=    15 aa    -0.893527        -3.04943        0.736837E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17263415     iterations=    10 aa      1.19669       -0.403547         2.00692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31425881     iterations=     9 aa     0.782071E-01    0.504911         1.18931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53235804     iterations=    14 aa    -0.959668       -0.686222       -0.675780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51303513     iterations=    18 aa      1.54039       -0.393900       -0.286793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49675246     iterations=    14 aa      1.13224       -0.422570        0.762693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40307745     iterations=    21 aa     0.801162E-01     1.52791       -0.321855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62014876     iterations=    11 aa     -1.06080       -0.341913         1.67048    
guidesymopt> BEST orientation guidesym value     -20.84209028     for aa     -2.312411398         1.193494802        -1.406273450     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1690478     RMS=    0.4409956744E-02
guidesymcheck> mean and sd:         0.4840681109        0.3993905731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8441394949        1.8441394949       -3.8462980663
guidesymcheck> mean and sd:         0.5085720702        0.4502913959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.2247652357        3.8087237802       -3.2221189002
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42432 E=    -119.875419853714     steps=   94 RMS= 0.60476E-02 Markov E=    -121.169047758007     t=     2575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42433 E=    -120.963287438214     steps=   74 RMS= 0.63440E-02 Markov E=    -121.169047758007     t=     2576.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42434 E=    -120.352947087592     steps=   70 RMS= 0.61423E-02 Markov E=    -121.169047758007     t=     2576.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42435 E=    -120.363724781081     steps=  148 RMS= 0.70872E-02 Markov E=    -121.169047758007     t=     2576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42436 E=    -119.877387806449     steps=   75 RMS= 0.78524E-02 Markov E=    -121.169047758007     t=     2576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42437 E=    -120.503424335886     steps=   86 RMS= 0.52367E-02 Markov E=    -121.169047758007     t=     2576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42438 E=    -121.168953436727     steps=   57 RMS= 0.53918E-02 Markov E=    -121.169047758007     t=     2576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42439 E=    -121.167810500627     steps=   51 RMS= 0.72020E-02 Markov E=    -121.168953436727     t=     2576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42440 E=    -120.331555949106     steps=   59 RMS= 0.44031E-02 Markov E=    -121.167810500627     t=     2576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42441 E=    -118.954068157322     steps=  105 RMS= 0.64778E-02 Markov E=    -121.167810500627     t=     2576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42442 E=    -120.980260671132     steps=   94 RMS= 0.48069E-02 Markov E=    -121.167810500627     t=     2576.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42443 E=    -120.962806870240     steps=   75 RMS= 0.76255E-02 Markov E=    -121.167810500627     t=     2576.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42444 E=    -120.956566706682     steps=   66 RMS= 0.78965E-02 Markov E=    -121.167810500627     t=     2576.5
guidesymopt> initial guidesym value for identity orientation=    -20.32371184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38806228    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55804021     iterations=    11 aa     -2.05275       -0.762362         1.03479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45705212     iterations=    11 aa     -1.84230        0.372199         1.86079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38806228     iterations=     8 aa     -1.49678        -2.64310       -0.665602E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55804021     iterations=     9 aa     -1.52028         1.34529       -0.292843    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88842798     iterations=    10 aa     -1.19321        -1.78414        0.951015E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75433204     iterations=    11 aa     -1.02110        0.203296         1.23486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65104015     iterations=    14 aa    -0.388064        -1.12228        -2.24191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75883237     iterations=    11 aa      2.02006        -1.59916        -1.38367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29886712     iterations=    12 aa     0.362236       -0.600913         1.71947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56784244     iterations=    16 aa     0.193998        -2.07849        -1.97940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75883237     iterations=    17 aa      1.01834         1.91881        0.475134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43044641     iterations=     9 aa     0.538309       -0.931356E-01    -1.79125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62507581     iterations=    12 aa    -0.687933        0.688381       -0.369019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45008105     iterations=    10 aa     -2.55827         1.54131       -0.980292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38806228     iterations=    16 aa    -0.102341        0.850137E-01     1.98227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75883237     iterations=    10 aa      2.26028       -0.621203        -1.04552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51251590     iterations=    12 aa     -1.38087         1.39424       -0.638883E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45194955     iterations=    13 aa     0.164039E-01    -2.13699         1.82106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75883237     iterations=    18 aa     -1.09824        0.876664E-01    -1.36912    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88842798     iterations=    14 aa    -0.435694        -2.15201        0.542433    
guidesymopt> BEST orientation guidesym value     -20.88842798     for aa    -0.4356938365        -2.152014490        0.5424326996     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9565667     RMS=    0.7896543218E-02
guidesymcheck> mean and sd:         0.4814684144        0.4018714822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.0097455636        2.0097455636       -3.8493266961
guidesymcheck> mean and sd:         0.5057990156        0.4657996908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.5184201189        4.0427614451       -3.2046342329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42445 E=    -119.063194827719     steps=  131 RMS= 0.76445E-02 Markov E=    -120.956566706682     t=     2576.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42446 E=    -121.167004250769     steps=   69 RMS= 0.72275E-02 Markov E=    -120.956566706682     t=     2576.6
guidesymopt> initial guidesym value for identity orientation=    -20.32350995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37063893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19009630     iterations=     9 aa     -1.94403         1.26550         1.01274    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67402907     iterations=     8 aa      1.04360        0.517286         2.08615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44971272     iterations=     7 aa      1.94989         1.69960        -1.40118    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74697049     iterations=    20 aa     0.340030        -2.19719       -0.645724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37198578     iterations=    18 aa     0.524383        0.437359       -0.747444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26861628     iterations=     8 aa    -0.246822       -0.185139         1.17287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13138568     iterations=    19 aa      1.59709        0.369721        -1.84855    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74697049     iterations=    17 aa     -1.05889        0.161948         1.27372    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85633886     iterations=     9 aa     -2.33604         1.22375        -1.41347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13138568     iterations=     8 aa     0.556980        -1.76258        0.731351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37198578     iterations=    10 aa      1.35043        -2.31640        0.788183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52220040     iterations=    18 aa     -1.20762         1.72831       -0.585052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69079590     iterations=    10 aa    -0.463126       -0.794963        0.473343    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85633886     iterations=    13 aa     -1.03898        -1.88386        0.158037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69079590     iterations=    23 aa      1.87760        -2.19283        -1.40899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52220040     iterations=    18 aa     0.449885         2.41503        -1.41693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37063893     iterations=    17 aa     -2.74769        -1.47280        0.126211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36306849     iterations=    10 aa    -0.833227        -2.90892       -0.441987E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69079590     iterations=    13 aa    -0.565162       -0.716481        0.212553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74697049     iterations=     8 aa      2.36248        0.433714         1.11572    
guidesymopt> BEST orientation guidesym value     -20.85633886     for aa     -2.336038697         1.223751836        -1.413465360     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1670043     RMS=    0.7227540231E-02
guidesymcheck> mean and sd:         0.4828658712        0.4292584535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2487051264        2.2487051264       -3.8466129915
guidesymcheck> mean and sd:         0.5025785646        0.4657389155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.4627089476        4.0081130098       -3.2353694644
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42447 E=    -121.168570049982     steps=   50 RMS= 0.60251E-02 Markov E=    -121.167004250769     t=     2576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42448 E=    -119.701839833604     steps=  129 RMS= 0.71058E-02 Markov E=    -121.168570049982     t=     2576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42449 E=    -119.915001157990     steps=  134 RMS= 0.72436E-02 Markov E=    -121.168570049982     t=     2576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42450 E=    -119.260559499878     steps=  126 RMS= 0.61989E-02 Markov E=    -121.168570049982     t=     2576.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42451 E=    -120.130418904745     steps=   82 RMS= 0.60232E-02 Markov E=    -121.168570049982     t=     2577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42452 E=    -120.708263981896     steps=   79 RMS= 0.77596E-02 Markov E=    -121.168570049982     t=     2577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42453 E=    -118.991834431602     steps=  141 RMS= 0.59319E-02 Markov E=    -121.168570049982     t=     2577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42454 E=    -120.471179468694     steps=  120 RMS= 0.73978E-02 Markov E=    -121.168570049982     t=     2577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42455 E=    -121.169106910759     steps=   69 RMS= 0.66965E-02 Markov E=    -121.168570049982     t=     2577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42456 E=    -120.071048004608     steps=   78 RMS= 0.56257E-02 Markov E=    -121.169106910759     t=     2577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42457 E=    -120.638683754752     steps=   58 RMS= 0.56742E-02 Markov E=    -121.169106910759     t=     2577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42458 E=    -120.027562175296     steps=   75 RMS= 0.74250E-02 Markov E=    -121.169106910759     t=     2577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42459 E=    -119.679485189817     steps=   88 RMS= 0.76206E-02 Markov E=    -121.169106910759     t=     2577.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42460 E=    -121.168266892433     steps=   46 RMS= 0.77689E-02 Markov E=    -121.169106910759     t=     2577.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42461 E=    -120.008517353848     steps=   81 RMS= 0.77393E-02 Markov E=    -121.168266892433     t=     2577.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42462 E=    -120.459112178124     steps=  122 RMS= 0.69087E-02 Markov E=    -121.168266892433     t=     2577.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42463 E=    -120.816311327361     steps=   83 RMS= 0.55451E-02 Markov E=    -121.168266892433     t=     2577.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42464 E=    -119.378924564889     steps=  163 RMS= 0.72090E-02 Markov E=    -121.168266892433     t=     2577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42465 E=    -120.721277346768     steps=   91 RMS= 0.75804E-02 Markov E=    -121.168266892433     t=     2577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42466 E=    -120.825787393350     steps=   79 RMS= 0.68276E-02 Markov E=    -121.168266892433     t=     2577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42467 E=    -121.168425101265     steps=   66 RMS= 0.77631E-02 Markov E=    -121.168266892433     t=     2577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42468 E=    -119.286942129929     steps=   81 RMS= 0.56362E-02 Markov E=    -121.168425101265     t=     2577.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42469 E=    -119.614097644622     steps=   90 RMS= 0.70179E-02 Markov E=    -121.168425101265     t=     2577.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42470 E=    -120.806762322049     steps=   84 RMS= 0.67168E-02 Markov E=    -121.168425101265     t=     2578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42471 E=    -119.948870157826     steps=   50 RMS= 0.66998E-02 Markov E=    -121.168425101265     t=     2578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42472 E=    -119.392905926692     steps=   91 RMS= 0.79867E-02 Markov E=    -121.168425101265     t=     2578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42473 E=    -119.182791696763     steps=  155 RMS= 0.65708E-02 Markov E=    -121.168425101265     t=     2578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42474 E=    -119.817486003353     steps=   68 RMS= 0.71577E-02 Markov E=    -121.168425101265     t=     2578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42475 E=    -119.650756645767     steps=  102 RMS= 0.77823E-02 Markov E=    -121.168425101265     t=     2578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42476 E=    -120.966926314951     steps=  141 RMS= 0.72286E-02 Markov E=    -121.168425101265     t=     2578.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42477 E=    -120.050427637391     steps=  101 RMS= 0.54859E-02 Markov E=    -121.168425101265     t=     2578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42478 E=    -119.510081873086     steps=  109 RMS= 0.69456E-02 Markov E=    -121.168425101265     t=     2578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42479 E=    -118.910717844816     steps=  123 RMS= 0.71457E-02 Markov E=    -121.168425101265     t=     2578.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42480 E=    -119.710637475244     steps=  104 RMS= 0.78503E-02 Markov E=    -121.168425101265     t=     2578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42481 E=    -119.340297971840     steps=   73 RMS= 0.78452E-02 Markov E=    -121.168425101265     t=     2578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42482 E=    -121.015192307320     steps=  110 RMS= 0.74552E-02 Markov E=    -121.168425101265     t=     2578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42483 E=    -120.667631111359     steps=   67 RMS= 0.62225E-02 Markov E=    -121.168425101265     t=     2578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42484 E=    -119.744490286994     steps=  218 RMS= 0.46657E-02 Markov E=    -121.168425101265     t=     2578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42485 E=    -120.447515758531     steps=   70 RMS= 0.76607E-02 Markov E=    -121.168425101265     t=     2578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42486 E=    -119.786547265982     steps=   78 RMS= 0.63260E-02 Markov E=    -121.168425101265     t=     2578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42487 E=    -120.622105623022     steps=   89 RMS= 0.66399E-02 Markov E=    -121.168425101265     t=     2579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42488 E=    -120.703688226555     steps=   81 RMS= 0.68344E-02 Markov E=    -121.168425101265     t=     2579.0
guidesymopt> initial guidesym value for identity orientation=    -20.17372656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63980864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56900055     iterations=    14 aa      1.28247        -1.79525       -0.402606    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70107324     iterations=    11 aa    -0.892348        0.475990        0.685895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33161633     iterations=     9 aa    -0.643609        -1.23192       -0.605046    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70107324     iterations=    10 aa      2.36727        0.713334         1.22140    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70107324     iterations=     9 aa      2.33502        0.483948E-01    0.975370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28798930     iterations=     8 aa    -0.644508         1.38122        -1.55456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50505462     iterations=    17 aa    -0.117821         2.29661        -1.22351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25313088     iterations=     8 aa     0.828159       -0.402536         3.02684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69379006     iterations=    32 aa    -0.998862        0.183384        -1.78817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45845782     iterations=    16 aa    -0.573418        0.562234         3.13979    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79891992     iterations=    23 aa     -2.09725       -0.732290       -0.641163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53598257     iterations=    19 aa      1.35793         1.09070         1.19261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50978876     iterations=    27 aa      1.65065         1.87064        -1.39219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67731222     iterations=     9 aa     0.992484        0.950018         2.59304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26432600     iterations=    21 aa     0.925619        -1.50150         2.22915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53307344     iterations=    12 aa    -0.972220        -1.28779        -2.31781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69379006     iterations=    21 aa      2.27220        0.539461       -0.569549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37861399     iterations=     8 aa     0.146506         3.01541       -0.220339    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79891992     iterations=    11 aa    -0.246634        -2.20755        0.640578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37861399     iterations=     9 aa     -1.70721        -2.65304        0.290116    
guidesymopt> BEST orientation guidesym value     -20.79891992     for aa     -2.097252022       -0.7322902727       -0.6411628345     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7036882     RMS=    0.6834390484E-02
guidesymcheck> mean and sd:         0.4965935503        0.4027125582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7648006458        1.7648006458       -3.8178250217
guidesymcheck> mean and sd:         0.5160163750        0.4464776861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.2824455007        3.5678134818       -3.1564809471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42489 E=    -119.376560290282     steps=  122 RMS= 0.69086E-02 Markov E=    -120.703688226555     t=     2579.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42490 E=    -119.299908037480     steps=  208 RMS= 0.61271E-02 Markov E=    -120.703688226555     t=     2579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42491 E=    -119.256215913489     steps=  117 RMS= 0.72677E-02 Markov E=    -120.703688226555     t=     2579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42492 E=    -119.934190546583     steps=  101 RMS= 0.66195E-02 Markov E=    -120.703688226555     t=     2579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42493 E=    -119.838624173809     steps=  152 RMS= 0.51593E-02 Markov E=    -120.703688226555     t=     2579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42494 E=    -120.282528000747     steps=   86 RMS= 0.59610E-02 Markov E=    -120.703688226555     t=     2579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42495 E=    -120.492930458935     steps=  168 RMS= 0.52477E-02 Markov E=    -120.703688226555     t=     2579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42496 E=    -120.287595930110     steps=   81 RMS= 0.51125E-02 Markov E=    -120.703688226555     t=     2579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42497 E=    -120.181856847583     steps=  100 RMS= 0.62723E-02 Markov E=    -120.703688226555     t=     2579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42498 E=    -120.273363489825     steps=   75 RMS= 0.75919E-02 Markov E=    -120.703688226555     t=     2579.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42499 E=    -119.551976678782     steps=  136 RMS= 0.69705E-02 Markov E=    -120.703688226555     t=     2579.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42500 E=    -120.376561908041     steps=   90 RMS= 0.63902E-02 Markov E=    -120.703688226555     t=     2579.9
Acceptance ratio for previous     50 steps=  0.1000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.08313100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57098919    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57098919     iterations=    28 aa     -1.30781         1.40376        0.992965E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74357632     iterations=    18 aa     0.224376         1.02005        0.929088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33528499     iterations=    12 aa     0.241659        0.296228         2.47994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23445677     iterations=     8 aa     0.125628       -0.109758         1.23075    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25818652     iterations=    12 aa      1.73177         1.17372        -2.12423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64248247     iterations=    16 aa     0.719550        0.148064        -1.87066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57098919     iterations=    11 aa     -1.03252         1.61876       -0.145926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59046404     iterations=    25 aa    -0.154397        -1.07531        -1.58521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28582263     iterations=    15 aa    -0.257102        -2.10053         1.78052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36136831     iterations=    10 aa     -1.44539        0.861689         1.17455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31947152     iterations=    15 aa      1.43811         2.04448        0.182238E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59046404     iterations=    21 aa     -2.39360       -0.125400        -3.58448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37856613     iterations=    22 aa     -1.67722       -0.471649        -1.79827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31399712     iterations=    12 aa     -1.47846       -0.987396        0.329949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35741599     iterations=     7 aa    -0.515350        0.396075       -0.290115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48473207     iterations=    14 aa      1.48963        -1.59238         1.83852    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74357632     iterations=     7 aa     -1.52742        -1.49844       -0.809101E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67950969     iterations=    14 aa     0.685971        0.954383        -2.47588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64457750     iterations=    11 aa      2.09029        0.578541       -0.473464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33528499     iterations=    12 aa      2.91803        -1.79489        0.931212E-01
guidesymopt> BEST orientation guidesym value     -20.74357632     for aa     -1.527424618        -1.498435082       -0.8091012859E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3765619     RMS=    0.6390172372E-02
guidesymcheck> mean and sd:         0.4889960653        0.3833486082 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7890377566        1.7890377566       -3.2957404144
guidesymcheck> mean and sd:         0.4902056239        0.3913348355 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7344773625        1.7459070838       -3.1532537692
      49        2.0833458077        3.0707652836       -3.3081338334
guidesymcheck> suggest replacing atom       49 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42501 E=     -119.5750296804 steps=  122 RMS= 0.59802E-02                               t=     2580.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42502 E=     -120.3114077755 steps=  127 RMS= 0.58476E-02                               t=     2580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42503 E=    -119.474279294327     steps=  129 RMS= 0.75591E-02 Markov E=    -120.376561908041     t=     2580.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42504 E=    -120.377143266444     steps=   76 RMS= 0.71465E-02 Markov E=    -120.376561908041     t=     2580.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42505 E=    -120.757963964975     steps=  203 RMS= 0.73205E-02 Markov E=    -120.377143266444     t=     2580.3
guidesymopt> initial guidesym value for identity orientation=    -20.15690776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69094076    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69276933     iterations=    12 aa     0.876324       -0.815554        0.101530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39155306     iterations=    13 aa    -0.399120         1.00269        -1.38262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66926107     iterations=     7 aa    -0.890382       -0.301830       -0.777321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62695581     iterations=    17 aa     -1.19961       -0.413429         2.60668    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74335439     iterations=     8 aa     0.838304       -0.815090        -2.36229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42055518     iterations=    14 aa     -1.03451       -0.667308        0.547106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46266722     iterations=    19 aa     0.291288        -1.24093         1.39509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23744808     iterations=    11 aa     -2.24826        -1.20774       -0.433190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46266722     iterations=     9 aa     0.184553        -1.23661         1.25348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30251934     iterations=    16 aa    -0.603292E-01   -0.215938        -1.75778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46266722     iterations=    11 aa    -0.867432       -0.784486       -0.478262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10267951     iterations=     9 aa    -0.890076       -0.305550        -1.76268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50173156     iterations=     9 aa      1.01977         1.57554         1.42193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62441810     iterations=    20 aa      2.62699        0.544088         1.14270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69094076     iterations=    18 aa     -2.30022        -1.23288         1.55517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21164772     iterations=    11 aa     -1.16398        -1.40179        -1.53929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44825280     iterations=     9 aa     -1.06752       -0.626351         2.09925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24411380     iterations=    11 aa     -1.17498        0.423081       -0.286004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58769777     iterations=    10 aa      1.25360       -0.615357E-01    -1.77522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31385571     iterations=    13 aa     -1.95372        0.719277E-01     2.22694    
guidesymopt> BEST orientation guidesym value     -20.74335439     for aa     0.8383042348       -0.8150896260        -2.362292475     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7579640     RMS=    0.7320534091E-02
guidesymcheck> mean and sd:         0.4736015184        0.3329415763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5257681478        1.5257681478       -3.5147964433
guidesymcheck> mean and sd:         0.4912860757        0.3622263861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8372129891        2.9361599291       -3.7980425176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42506 E=    -120.041124138246     steps=   75 RMS= 0.77937E-02 Markov E=    -120.757963964975     t=     2580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42507 E=    -119.633967628619     steps=   70 RMS= 0.64834E-02 Markov E=    -120.757963964975     t=     2580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42508 E=    -120.721207508085     steps=   62 RMS= 0.72057E-02 Markov E=    -120.757963964975     t=     2580.5
guidesymopt> initial guidesym value for identity orientation=    -20.21691775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32408509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64212088     iterations=    19 aa     0.580003        -1.09760        -1.08069    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91321451     iterations=     9 aa     -2.34715        0.660470        -1.34528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54867150     iterations=    13 aa    -0.947859        0.808975        -2.54754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45376403     iterations=    13 aa     0.960559        -1.25884        0.856534    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25314943     iterations=     8 aa      1.01934        -1.07646         2.30168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54867150     iterations=     8 aa      1.17990         1.93593        0.353099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78297481     iterations=     9 aa      2.57664        0.481317         1.05356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54955553     iterations=    17 aa      1.35795        0.397993         2.24493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48615780     iterations=    11 aa     0.804532         2.10262        0.346544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40362295     iterations=    19 aa     0.290152        0.594934E-02     1.09068    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91321451     iterations=    15 aa     -2.33845        0.360637        -1.23690    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40362295     iterations=     8 aa     -2.84528       -0.699898        0.283113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43606019     iterations=    10 aa      1.60395        0.665130        0.343714    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91321451     iterations=    10 aa      1.05188        0.390713        -1.04993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54867150     iterations=    12 aa      1.46192         1.70959        0.182232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60575068     iterations=     8 aa     -1.85237         1.20119        0.186417    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91321451     iterations=    14 aa      1.08541        0.331543        -1.15521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76067490     iterations=    10 aa     -1.23447         2.49213        -1.45415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78297481     iterations=     7 aa    -0.777749        0.373635         1.00426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78297481     iterations=    14 aa    -0.450085        0.690627       -0.217066E-01
guidesymopt> BEST orientation guidesym value     -20.91321451     for aa      1.085409054        0.3315425615        -1.155207938     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7212075     RMS=    0.7205716526E-02
guidesymcheck> mean and sd:         0.4811190932        0.4668972562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        3.0988283205        3.0988283205       -3.8546863913
guidesymcheck> mean and sd:         0.4986490010        0.5121145893 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        2.2391281971        3.6038525517       -3.7976807859
      10        2.9050865105        6.0039148310       -3.8546863913
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42509 E=     -120.7184070223 steps=   51 RMS= 0.77682E-02                               t=     2580.5
guidesymcheck> suggest replacing atom       26 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42510 E=     -119.1481029435 steps=   56 RMS= 0.76010E-02                               t=     2580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42511 E=    -119.328631605402     steps=   72 RMS= 0.79301E-02 Markov E=    -120.721207508085     t=     2580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42512 E=    -119.830551047783     steps=  128 RMS= 0.71854E-02 Markov E=    -120.721207508085     t=     2580.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42513 E=    -120.631227685025     steps=  149 RMS= 0.77028E-02 Markov E=    -120.721207508085     t=     2580.8
guidesymopt> initial guidesym value for identity orientation=    -20.59901190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05365338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53505454     iterations=    10 aa      1.06539       -0.922938        0.754873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69392347     iterations=    11 aa     0.480321         1.60684         1.59423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78498602     iterations=    15 aa    -0.936565        -3.01875        0.162105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68614149     iterations=    13 aa     -1.75648        0.766742         1.57079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97901577     iterations=    25 aa     0.626185         3.16649         1.53437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68614149     iterations=     7 aa    -0.551164         1.55990        0.386864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97901577     iterations=    12 aa     -1.42770        -2.27456        -1.42562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78498602     iterations=    10 aa     0.737970E-01    0.158675         3.31427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54965557     iterations=     8 aa     -1.17249         1.38882         1.79702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97901577     iterations=     9 aa     -1.07052       -0.604025         2.13005    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16006188     iterations=    10 aa      2.44422       -0.105573       -0.890479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06503158     iterations=    12 aa    -0.399557E-01    0.731721        -1.15959    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24613557     iterations=    19 aa     -2.35028        0.428819        -1.25204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53505454     iterations=    20 aa    -0.488757        -1.39959        -1.22666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69392347     iterations=    11 aa      1.31932        0.617183        0.262425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57947529     iterations=     9 aa      1.41893        -1.27452        -1.32537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52865197     iterations=     8 aa      1.04148        -1.04174         1.39016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69392347     iterations=    10 aa      1.46171       -0.383212       -0.866231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42494491     iterations=    12 aa     0.849179         1.83367         1.95963    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24613557     iterations=    18 aa      1.24192        -1.13417        -2.86931    
guidesymopt> BEST orientation guidesym value     -21.24613557     for aa     -2.350279222        0.4288191706        -1.252040097     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6312277     RMS=    0.7702835497E-02
guidesymcheck> mean and sd:         0.4224548524        0.4004555432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.7023087441        2.7023087441       -3.8454859006
guidesymcheck> mean and sd:         0.4693997691        0.4533607929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.9004875524        4.3570658898       -3.7500465935
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42514 E=    -119.976401005918     steps=   84 RMS= 0.78673E-02 Markov E=    -120.631227685025     t=     2580.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42515 E=    -120.389095016889     steps=   90 RMS= 0.60010E-02 Markov E=    -120.631227685025     t=     2580.9
guidesymopt> initial guidesym value for identity orientation=    -20.48971981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09357070    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19100511     iterations=    11 aa     0.927892E-01     1.07234        0.998964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09357070     iterations=     9 aa    -0.665296         2.36575        0.942781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45230422     iterations=     7 aa     0.613088         1.70490         2.09733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09357070     iterations=    16 aa    -0.813115       -0.413747       -0.805428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67611322     iterations=     8 aa     -1.52079         1.25398        -1.44535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63278875     iterations=     8 aa     0.118970        0.206650E-01    0.900133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51580975     iterations=    16 aa    -0.514394         1.78904       -0.116754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09357070     iterations=    12 aa      1.42328         1.75026       -0.156787E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92808104     iterations=     9 aa     -1.14296        0.596550        -2.07706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41944951     iterations=     9 aa      1.78345        0.139922        -1.59149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04655698     iterations=    22 aa      1.18343        0.549122        -3.37352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51064420     iterations=    13 aa     0.828003E-01    -2.34459        -2.06809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51580975     iterations=    15 aa      1.29694       -0.555359         1.35962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09357070     iterations=    25 aa      2.39264        0.225950       -0.824447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93574138     iterations=    15 aa    -0.217487         2.32962       -0.829466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05615928     iterations=    15 aa    -0.864013        -2.34778        -1.22597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88738605     iterations=     9 aa      1.26546        0.348966         1.74513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09357070     iterations=    11 aa    -0.503903E-01   -0.939313         1.14345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04655698     iterations=    14 aa    -0.440482        0.564974       -0.504992E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19100511     iterations=    14 aa      2.45408        -1.42214         1.58910    
guidesymopt> BEST orientation guidesym value     -21.19100511     for aa     0.9278916697E-01     1.072340634        0.9989643125     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3890950     RMS=    0.6000991259E-02
guidesymcheck> mean and sd:         0.4565306183        0.3831445861 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.1560700001        2.1560700001       -3.8426247508
guidesymcheck> mean and sd:         0.4657434078        0.4453321602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.7183043247        3.7422835899       -3.8176085555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42516 E=    -120.067223518682     steps=   62 RMS= 0.79239E-02 Markov E=    -120.389095016889     t=     2581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42517 E=    -120.457826207770     steps=   83 RMS= 0.75541E-02 Markov E=    -120.389095016889     t=     2581.0
guidesymopt> initial guidesym value for identity orientation=    -20.47589654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99951392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52726751     iterations=    14 aa     -1.18510         1.80596         1.59563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99951392     iterations=    18 aa    -0.922827         2.39880         1.10941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67159034     iterations=    11 aa      1.53627         1.18479        -1.36932    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10734527     iterations=     9 aa    -0.995220        0.483613        0.546301    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93996680     iterations=    24 aa     -1.40058         1.72010       -0.188519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99951392     iterations=    17 aa    -0.840099       -0.331377       -0.751582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69891155     iterations=     9 aa     -1.74089        0.550033       -0.974940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67159034     iterations=    18 aa      1.81090        0.937076        -1.59573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69891155     iterations=    12 aa      1.31074        0.546178        0.500708E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46721249     iterations=    10 aa      1.60514       -0.592071       -0.587594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93996680     iterations=     8 aa     -1.41615         1.70641       -0.178209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35465683     iterations=     6 aa     0.940023         1.72238         1.81296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67159034     iterations=     9 aa     -1.22834        -1.03464        -1.48019    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25817239     iterations=    11 aa    -0.408588E-02     1.04622         1.20302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93996680     iterations=    12 aa    -0.387152         2.28614       -0.736630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10734527     iterations=     8 aa     -1.20220       -0.447436E-01     1.41350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51074096     iterations=    11 aa      1.68591         1.17331         1.13283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93996680     iterations=    11 aa     -1.28495         1.81568       -0.262776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22269512     iterations=    10 aa     -1.52260        -1.55174        0.780564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99951392     iterations=     8 aa     -1.01354        0.266981        -1.91498    
guidesymopt> BEST orientation guidesym value     -21.25817239     for aa    -0.4085878535E-02     1.046218794         1.203024789     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4578262     RMS=    0.7554083764E-02
guidesymcheck> mean and sd:         0.4074367891        0.3459754095 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.4733132369        1.4733132369       -3.5746471474
      62        1.7075415840        1.7075415840       -3.6602326892
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42518 E=     -120.6706937344 steps=   64 RMS= 0.76123E-02                               t=     2581.1
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42519 E=     -120.0641458916 steps=   76 RMS= 0.78949E-02                               t=     2581.2
guidesymcheck> mean and sd:         0.4568479661        0.4534008916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.5100411251        3.5561293267       -3.7020553489
guidesymcheck> new minimum improves the energy from     -120.4578262     to     -120.6706937    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42520 E=    -120.334568789264     steps=   92 RMS= 0.60594E-02 Markov E=    -120.670693734438     t=     2581.2
guidesymopt> initial guidesym value for identity orientation=    -20.15016978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04405391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97304699     iterations=    20 aa      2.03200        0.925898       -0.286255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51864796     iterations=    20 aa     -1.13865         1.41807        0.939515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97304699     iterations=    15 aa    -0.305391         2.43366         1.03239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56390985     iterations=    11 aa     -2.19186        -1.50528         1.09511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04405391     iterations=     7 aa     0.138337E-01    -2.21475       -0.951995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15547761     iterations=     7 aa     -2.16787         1.30695       -0.169224    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20433036     iterations=    11 aa     -1.71252        -1.39061       -0.261265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08600329     iterations=    10 aa    -0.838362        -1.34635       -0.142908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51864796     iterations=     7 aa      2.28520        0.270937        -1.96858    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20433036     iterations=    13 aa      1.12132       -0.150140        -1.91140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04405391     iterations=     5 aa     -1.17420        0.267925E-01     1.32402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04405391     iterations=     9 aa      1.63331        -1.26430        0.129107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97304699     iterations=    10 aa     -1.00740        0.568958E-01    -1.37337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61260001     iterations=    12 aa      2.73637         1.37909        -1.29964    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20433036     iterations=     8 aa    -0.233890         1.04541         1.60434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64186124     iterations=     9 aa    -0.587367       -0.829213       -0.304475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56390985     iterations=    11 aa     0.904397        0.349065         1.86823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04405391     iterations=    21 aa     -2.05230        -1.84961        -1.64901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04405391     iterations=    16 aa     0.383632         1.25058        -1.95286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97304699     iterations=    14 aa      2.06828        0.853644       -0.325508    
guidesymopt> BEST orientation guidesym value     -21.20433036     for aa    -0.2338904692         1.045413588         1.604338253     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6706937     RMS=    0.6059419441E-02
guidesymcheck> mean and sd:         0.4033255587        0.3223719116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4313085606        0.3744165365 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42521 E=    -120.304073163114     steps=  176 RMS= 0.42181E-02 Markov E=    -120.670693734438     t=     2581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42522 E=    -120.069932899345     steps=   91 RMS= 0.73233E-02 Markov E=    -120.670693734438     t=     2581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42523 E=    -119.155010952896     steps=  152 RMS= 0.74984E-02 Markov E=    -120.670693734438     t=     2581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42524 E=    -119.747267801060     steps=   80 RMS= 0.75154E-02 Markov E=    -120.670693734438     t=     2581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42525 E=    -120.589382355329     steps=  102 RMS= 0.62655E-02 Markov E=    -120.670693734438     t=     2581.6
guidesymopt> initial guidesym value for identity orientation=    -19.81801354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87270094    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.04338133     iterations=    12 aa     0.594339        0.307508         1.51833    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79094777     iterations=    12 aa    -0.177170         1.05502         1.52714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34933632     iterations=    13 aa     0.519398E-01   -0.889472        -1.61740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73109549     iterations=    10 aa      2.59234       -0.452577       -0.227096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02733257     iterations=    20 aa     0.336856        0.764726       -0.264968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70786225     iterations=     9 aa     -2.77094        -1.09906        0.778037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34933632     iterations=    15 aa     0.812270       -0.127558        0.942212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76645700     iterations=    29 aa     0.987409E-01   -0.350166         2.03142    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79094777     iterations=    11 aa    -0.870188        -2.01995        0.295046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71824794     iterations=    12 aa      2.30804        0.169619       -0.661078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50614762     iterations=    12 aa      2.08108       -0.439176        0.707754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50614762     iterations=    32 aa      1.65384        -1.21813        0.189235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10401670     iterations=    17 aa     0.155835         1.87596         2.03768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92805533     iterations=     8 aa    -0.560121         1.73563       -0.118035    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04338133     iterations=    11 aa     -2.40760        0.801378       -0.106568E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10401670     iterations=    12 aa     -1.31428        -1.15736        0.829210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10401670     iterations=    10 aa     -1.51054        0.998023        -1.10379    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79094777     iterations=    14 aa    -0.381728        -2.20733        0.554333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94632639     iterations=    14 aa      2.82474         1.08815        0.341358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92805533     iterations=    12 aa    -0.673134        -1.31336        -1.45348    
guidesymopt> BEST orientation guidesym value     -20.79094777     for aa    -0.1771703965         1.055019146         1.527144753     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5893824     RMS=    0.6265544461E-02
guidesymcheck> mean and sd:         0.4178967254        0.3235839988 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4129820777        0.3264402607 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42526 E=    -121.191250961807     steps=  108 RMS= 0.73556E-02 Markov E=    -120.589382355329     t=     2581.7
guidesymopt> initial guidesym value for identity orientation=    -19.88028524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50921067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11889175     iterations=     8 aa     0.965472         1.40539         1.27211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05009694     iterations=    13 aa    -0.687618       -0.827268       -0.922907    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50921067     iterations=    13 aa     0.536662        -2.02373       -0.650876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43339370     iterations=    11 aa     -2.32400        0.496143        0.627038    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77516465     iterations=    11 aa      1.29064         1.84389        0.281507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43339370     iterations=    16 aa     -1.16783       -0.795718        -3.08944    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77516465     iterations=    15 aa    -0.348022       -0.874590        0.913385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11889175     iterations=    12 aa     -1.58671        0.283317       -0.503016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90543774     iterations=     9 aa    -0.468507       -0.610819E-01    -2.89727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89085584     iterations=     9 aa      1.03607        -2.40382        -1.41849    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77516465     iterations=    10 aa      1.81195         1.31167       -0.800736E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50921067     iterations=     8 aa     0.227727         1.26373        -1.69486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81897255     iterations=     9 aa     -2.45477       -0.918834        0.514148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97156333     iterations=    13 aa     -1.38764       -0.268299        0.605451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43339370     iterations=    11 aa     0.787151       -0.373534        0.729924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43339370     iterations=    19 aa     0.776200       -0.390446        0.686908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96952946     iterations=    11 aa     -2.61112       -0.287099        -1.29253    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87689973     iterations=    20 aa     0.532098        0.828597        0.305529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18176326     iterations=     9 aa     0.160939       -0.223768E-01    -2.35454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43339370     iterations=    21 aa     -2.43689       -0.977131         1.11405    
guidesymopt> BEST orientation guidesym value     -20.87689973     for aa     0.5320978852        0.8285972470        0.3055293439     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1912510     RMS=    0.7355624588E-02
guidesymcheck> mean and sd:         0.3896509003        0.3023255866 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3962148735        0.3232881920 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42527 E=    -119.586859585216     steps=  175 RMS= 0.73841E-02 Markov E=    -121.191250961807     t=     2581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42528 E=    -119.595239199437     steps=  109 RMS= 0.65190E-02 Markov E=    -121.191250961807     t=     2581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42529 E=    -120.435075603572     steps=   75 RMS= 0.67108E-02 Markov E=    -121.191250961807     t=     2581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42530 E=    -119.053374204149     steps=   89 RMS= 0.76996E-02 Markov E=    -121.191250961807     t=     2582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42531 E=    -119.268390252964     steps=   85 RMS= 0.66623E-02 Markov E=    -121.191250961807     t=     2582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42532 E=    -121.117204993868     steps=  105 RMS= 0.55838E-02 Markov E=    -121.191250961807     t=     2582.1
guidesymopt> initial guidesym value for identity orientation=    -19.85738995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37961938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10230223     iterations=    16 aa    -0.800139        -1.38670        -2.58435    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07880179     iterations=    14 aa      1.19691        -1.02267         1.32952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37281790     iterations=    10 aa     0.351989       -0.751065       -0.504596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37961938     iterations=    19 aa     0.229952         1.25253        -1.70228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89403638     iterations=     8 aa     -1.10845        -1.13920         1.62605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96607109     iterations=    16 aa      1.60635       -0.229502        0.590056E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.37961938     iterations=    10 aa     0.230733         1.25262        -1.70329    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59791178     iterations=    10 aa    -0.987787        0.427634E-03    -1.26688    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07880179     iterations=    13 aa     0.314246        -1.40030        0.294080    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59791178     iterations=    12 aa    -0.684724         2.44413         1.14777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96607109     iterations=     6 aa     0.151654E-01    -2.10875        -1.96775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01645136     iterations=     6 aa     -1.85167        0.893297        -1.19948    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59791178     iterations=    10 aa      1.02135         2.02058        0.453496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37961938     iterations=    11 aa     0.274842E-01     1.21764        -1.42838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96607109     iterations=    13 aa     -1.51874       -0.312786        0.610619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91958569     iterations=    12 aa     -2.14883         1.92739        0.315058    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87928760     iterations=    11 aa     0.660013        0.737731        0.271906E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87928760     iterations=    22 aa    -0.459130        -2.16957        0.611403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14083436     iterations=    13 aa     0.776905         1.92862       -0.211148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78483942     iterations=     8 aa     -2.37442       -0.129086        0.513529E-01
guidesymopt> BEST orientation guidesym value     -20.87928760     for aa     0.6600125437        0.7377310418        0.2719058024E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1172050     RMS=    0.5583801647E-02
guidesymcheck> mean and sd:         0.3930995147        0.3208994852 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3609413981        0.2819869019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4530863345        2.2428096189       -3.8934737460
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42533 E=    -119.984730479115     steps=   81 RMS= 0.62360E-02 Markov E=    -121.117204993868     t=     2582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42534 E=    -121.213235169077     steps=  108 RMS= 0.51549E-02 Markov E=    -121.117204993868     t=     2582.3
guidesymopt> initial guidesym value for identity orientation=    -19.83929439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92156709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57055135     iterations=     9 aa    -0.121856         1.16494        -1.18064    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92156709     iterations=    13 aa      1.09567       -0.218905E-01    -1.58324    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92156709     iterations=    11 aa     -1.06859        -1.89952        0.240010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40714285     iterations=    22 aa     0.333851       -0.758485       -0.547161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40714285     iterations=    18 aa     0.589822       -0.568143        0.187540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74361645     iterations=    12 aa    -0.533409       -0.800603        0.562821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09554914     iterations=    11 aa     0.283338        -2.97581        0.142692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09554914     iterations=     9 aa     0.885030        -2.87618        0.186121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74361645     iterations=    27 aa    -0.778172       -0.542867       -0.127642    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92156709     iterations=    10 aa      1.15348       -0.505445        -2.27051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57055135     iterations=     6 aa     -1.00649        0.483054        0.641000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11233768     iterations=    14 aa     0.236156        -2.16835       -0.317544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98308676     iterations=    12 aa     -1.62612         1.01084         1.30679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57055135     iterations=    12 aa    -0.362110        -2.22356        -1.09845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40714285     iterations=    15 aa     0.983392        0.509485         2.49096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17545057     iterations=    10 aa      1.12145         1.35174        0.177951    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92156709     iterations=    11 aa      1.11537       -0.106299        -1.71685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74361645     iterations=    12 aa     -1.24240         2.34196         1.33563    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11233768     iterations=     9 aa     -1.05600        0.330390         1.60555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57055135     iterations=     6 aa     -1.00872        0.479465        0.647718    
guidesymopt> BEST orientation guidesym value     -20.92156709     for aa      1.115367684       -0.1062989921        -1.716854667     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2132352     RMS=    0.5154858002E-02
guidesymcheck> mean and sd:         0.3984231371        0.3143285846 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3950596483        0.3345673796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7595775187        1.9288749551       -3.5041713081
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42535 E=    -120.024818308227     steps=   68 RMS= 0.75262E-02 Markov E=    -121.213235169077     t=     2582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42536 E=    -119.480161904643     steps=  109 RMS= 0.62090E-02 Markov E=    -121.213235169077     t=     2582.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42537 E=    -119.536188945850     steps=  134 RMS= 0.75055E-02 Markov E=    -121.213235169077     t=     2582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42538 E=    -120.454082632440     steps=  170 RMS= 0.59612E-02 Markov E=    -121.213235169077     t=     2582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42539 E=    -120.478524176308     steps=  109 RMS= 0.67266E-02 Markov E=    -121.213235169077     t=     2582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42540 E=    -119.735178800463     steps=   59 RMS= 0.68402E-02 Markov E=    -121.213235169077     t=     2582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42541 E=    -119.775604489744     steps=  104 RMS= 0.74045E-02 Markov E=    -121.213235169077     t=     2582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42542 E=    -121.134267539613     steps=   54 RMS= 0.55024E-02 Markov E=    -121.213235169077     t=     2582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42543 E=    -121.262578361285     steps=   87 RMS= 0.73313E-02 Markov E=    -121.213235169077     t=     2582.8
guidesymopt> initial guidesym value for identity orientation=    -19.76461278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01483373    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93169256     iterations=    11 aa      2.40919        -1.73102       -0.438073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87140958     iterations=     9 aa      1.14409         1.66692         1.58591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90585811     iterations=     7 aa     -1.26190       -0.357598        -1.93987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87140958     iterations=    10 aa      1.70481       -0.154908        0.984523E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62699264     iterations=    29 aa    -0.490296       -0.833926        0.672664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20310287     iterations=    13 aa     -1.77282         1.24148        -1.83641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49675355     iterations=     8 aa      1.65784        -1.29600        0.145267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11119462     iterations=     8 aa     -1.67477        0.538500       -0.701170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28287329     iterations=     9 aa     0.690192E-02   -0.894688        -1.78129    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80600878     iterations=    15 aa    -0.626732        -2.16128        0.540556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49675355     iterations=    11 aa     0.282248        -2.18361       -0.771461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62699264     iterations=    13 aa    -0.698899E-01    -1.05496         1.52167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90585811     iterations=     8 aa     -1.52515        0.132057        -2.52677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28590671     iterations=    19 aa    -0.876134         2.32676         1.01213    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80600878     iterations=    13 aa    -0.828789         1.04575         2.58754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28287329     iterations=    23 aa    -0.710169         2.35663       -0.613470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28287329     iterations=     9 aa     0.732858        0.852782         2.75200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49675355     iterations=     8 aa     -1.18878       -0.671706         2.29529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62699264     iterations=    14 aa      2.19548        0.462165       -0.518158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62699264     iterations=    19 aa      1.26005         1.81941        0.324718    
guidesymopt> BEST orientation guidesym value     -20.80600878     for aa    -0.8287889063         1.045750839         2.587536658     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2625784     RMS=    0.7331299687E-02
guidesymcheck> mean and sd:         0.4159530671        0.3137648456 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241710160        0.3791960902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2666136723        3.0209005267       -3.6078310857
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42544 E=    -119.293839715518     steps=   82 RMS= 0.77384E-02 Markov E=    -121.262578361285     t=     2582.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42545 E=    -121.146950154802     steps=   71 RMS= 0.74984E-02 Markov E=    -121.262578361285     t=     2583.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42546 E=    -121.734074735879     steps=   81 RMS= 0.67605E-02 Markov E=    -121.262578361285     t=     2583.0
guidesymopt> initial guidesym value for identity orientation=    -19.68461704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86969943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86831342     iterations=    10 aa     0.800560        -2.87462        0.271599    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86969943     iterations=    14 aa     0.668876        -2.36894         1.03247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05454609     iterations=    14 aa     -1.57354         1.68316        0.335760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86831342     iterations=     9 aa      2.74955        -1.53101        0.364875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96034860     iterations=    10 aa    -0.328510        -2.11907       -0.665749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19336999     iterations=    15 aa     0.850376        0.152423         1.50693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86831342     iterations=    14 aa     0.354709E-01    0.238699        0.946243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76494671     iterations=     8 aa     0.668143        -1.14053         2.56000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96034860     iterations=    10 aa      1.55793        -1.43170        0.520228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69581034     iterations=    12 aa     -1.84071        -1.39075       -0.937336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99306337     iterations=     6 aa      1.17358        0.839907        0.812020    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86969943     iterations=     8 aa     0.407258        0.835514        0.530029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76104430     iterations=    12 aa     0.254768       -0.848762        -2.39667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55495738     iterations=    11 aa    -0.757092        -1.77498        -1.99407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82891059     iterations=    13 aa    -0.283377        0.188779        -1.63864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14242446     iterations=     9 aa      1.62028       -0.523092        -1.61326    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86969943     iterations=    14 aa    -0.174656         1.03250         1.66930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76494671     iterations=    13 aa      1.35328         1.74658        0.263148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93415865     iterations=    15 aa     -1.04356         1.43873        0.663980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91568202     iterations=     9 aa    -0.857397        -1.49506       -0.897250    
guidesymopt> BEST orientation guidesym value     -20.86969943     for aa    -0.1746561395         1.032500837         1.669303405     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7340747     RMS=    0.6760500456E-02
guidesymcheck> mean and sd:         0.4002013918        0.3286958638 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4034301061        0.3558509133 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.4976158651        2.2459865855       -3.3033045160
      13        1.7219532436        2.4754404795       -3.6482292565
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42547 E=     -120.6925782554 steps=   91 RMS= 0.64859E-02                               t=     2583.1
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42548 E=     -120.9652426474 steps=   58 RMS= 0.74676E-02                               t=     2583.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42549 E=    -120.025561461929     steps=  142 RMS= 0.67989E-02 Markov E=    -121.734074735879     t=     2583.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42550 E=    -121.103849136323     steps=   78 RMS= 0.70265E-02 Markov E=    -121.734074735879     t=     2583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42551 E=    -121.753229412660     steps=   69 RMS= 0.58848E-02 Markov E=    -121.734074735879     t=     2583.3
guidesymopt> initial guidesym value for identity orientation=    -19.67958306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92571570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84090896     iterations=     9 aa     0.959989        -1.59530        -1.25370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19830703     iterations=    17 aa     -1.98146         1.24149        0.285072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84090896     iterations=     5 aa     -1.45635       -0.241744        0.544405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95826457     iterations=     9 aa      1.60053        0.448574        -1.80787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25947083     iterations=    25 aa    -0.348970       -0.934008        -2.44796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83522666     iterations=     9 aa     0.191580        -1.82295       -0.436380E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38043114     iterations=    13 aa      2.27536        0.707244         1.19731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91514928     iterations=    10 aa    -0.297379E-01     2.07770        0.266138    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92571570     iterations=    10 aa     -2.40177        0.206853       -0.947542    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92571570     iterations=    17 aa      1.08548       -0.525401        -2.32328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91560999     iterations=    11 aa      1.68436       -0.427434         1.85963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38043114     iterations=    11 aa     -1.19072       -0.527123         2.11922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88476058     iterations=     7 aa     -2.36048         1.75988       -0.116490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76579964     iterations=    16 aa    -0.882145         2.42373        0.384974E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78824933     iterations=     9 aa     0.229579         2.34372        -1.95016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38043114     iterations=     7 aa      2.16861       -0.333640        0.730177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38043114     iterations=    11 aa     -1.17705       -0.200744         1.69401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11050362     iterations=     8 aa     -1.39555         1.18542        -2.28493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38043114     iterations=     8 aa      2.25327        0.523985E-01    0.921429    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92571570     iterations=    19 aa     -1.32544        -1.78306        0.115653    
guidesymopt> BEST orientation guidesym value     -20.92571570     for aa     -1.325443995        -1.783063096        0.1156529919     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7532294     RMS=    0.5884757769E-02
guidesymcheck> mean and sd:         0.4024368870        0.3466930378 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.5200359466        1.5200359466       -3.3167415389
      13        1.7670029981        1.7670029981       -3.6483117112
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42552 E=     -121.0349220572 steps=   83 RMS= 0.63159E-02                               t=     2583.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42553 E=     -120.9644604928 steps=   67 RMS= 0.77084E-02                               t=     2583.4
guidesymcheck> mean and sd:         0.3957344270        0.3071028183 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42554 E=    -119.774475061493     steps=   89 RMS= 0.75558E-02 Markov E=    -121.753229412660     t=     2583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42555 E=    -120.957376627037     steps=  111 RMS= 0.68647E-02 Markov E=    -121.753229412660     t=     2583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42556 E=    -121.753355766232     steps=   70 RMS= 0.64135E-02 Markov E=    -121.753229412660     t=     2583.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42557 E=    -120.515039614714     steps=   77 RMS= 0.61168E-02 Markov E=    -121.753355766232     t=     2583.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42558 E=    -120.079530807846     steps=   61 RMS= 0.79728E-02 Markov E=    -121.753355766232     t=     2583.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42559 E=    -121.752239280326     steps=   59 RMS= 0.67575E-02 Markov E=    -121.753355766232     t=     2583.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42560 E=    -121.040475784238     steps=  108 RMS= 0.74633E-02 Markov E=    -121.752239280326     t=     2583.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42561 E=    -120.477031613417     steps=  133 RMS= 0.68050E-02 Markov E=    -121.752239280326     t=     2583.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42562 E=    -118.729893274565     steps=   89 RMS= 0.68139E-02 Markov E=    -121.752239280326     t=     2583.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42563 E=    -121.753477567824     steps=  114 RMS= 0.63766E-02 Markov E=    -121.752239280326     t=     2584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42564 E=    -120.966727698832     steps=   77 RMS= 0.66185E-02 Markov E=    -121.753477567824     t=     2584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42565 E=    -121.121155162647     steps=   88 RMS= 0.76681E-02 Markov E=    -121.753477567824     t=     2584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42566 E=    -120.011782570998     steps=   87 RMS= 0.64473E-02 Markov E=    -121.753477567824     t=     2584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42567 E=    -119.738047371478     steps=   76 RMS= 0.70838E-02 Markov E=    -121.753477567824     t=     2584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42568 E=    -121.752340030393     steps=   70 RMS= 0.73547E-02 Markov E=    -121.753477567824     t=     2584.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42569 E=    -120.610841637828     steps=  134 RMS= 0.49881E-02 Markov E=    -121.752340030393     t=     2584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42570 E=    -119.124737468850     steps=   81 RMS= 0.78484E-02 Markov E=    -121.752340030393     t=     2584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42571 E=    -121.753462231045     steps=   58 RMS= 0.68339E-02 Markov E=    -121.752340030393     t=     2584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42572 E=    -120.157269373010     steps=   76 RMS= 0.79759E-02 Markov E=    -121.753462231045     t=     2584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42573 E=    -121.413642559467     steps=   62 RMS= 0.66247E-02 Markov E=    -121.753462231045     t=     2584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42574 E=    -121.753090014465     steps=   60 RMS= 0.70398E-02 Markov E=    -121.753462231045     t=     2584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42575 E=    -121.752638420074     steps=   73 RMS= 0.75446E-02 Markov E=    -121.753090014465     t=     2584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42576 E=    -119.870387891924     steps=   83 RMS= 0.58922E-02 Markov E=    -121.752638420074     t=     2584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42577 E=    -121.752434604347     steps=   67 RMS= 0.78816E-02 Markov E=    -121.752638420074     t=     2584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42578 E=    -121.751241435039     steps=   71 RMS= 0.77972E-02 Markov E=    -121.752434604347     t=     2584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42579 E=    -120.582762741871     steps=   89 RMS= 0.70465E-02 Markov E=    -121.751241435039     t=     2584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42580 E=    -120.318012712744     steps=  119 RMS= 0.72528E-02 Markov E=    -121.751241435039     t=     2584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42581 E=    -120.586682103881     steps=   83 RMS= 0.67221E-02 Markov E=    -121.751241435039     t=     2584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42582 E=    -121.736130431728     steps=   80 RMS= 0.71651E-02 Markov E=    -121.751241435039     t=     2584.9
guidesymopt> initial guidesym value for identity orientation=    -19.62566470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88275870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88275870     iterations=    12 aa     0.246270        0.914828        0.868851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03884790     iterations=     7 aa      1.11457        -1.20051        -1.57043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70546433     iterations=    10 aa    -0.392823         1.74330        -1.87011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.49123148     iterations=    15 aa     0.526486         1.83475        -1.27543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83462998     iterations=     6 aa      2.67862        -1.65758        0.392199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63887312     iterations=    20 aa      1.82806         1.22816       -0.894043E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97638134     iterations=     8 aa     0.384864E-01    -1.27910        -1.74747    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88275870     iterations=    15 aa     -2.41410        0.764471        -1.13605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96002944     iterations=    13 aa      2.52187       -0.156386         2.05754    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88275870     iterations=    17 aa     0.738412        0.550129       -0.369684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17678131     iterations=    10 aa     0.360241       -0.697393       -0.870178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41192929     iterations=    28 aa      2.19603       -0.110871        0.861911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41192929     iterations=    10 aa      2.18370       -0.166433        0.833415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23032492     iterations=    12 aa     0.770060       -0.292843        0.910377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03884790     iterations=    12 aa     0.347513        -2.01042        -2.35785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23032492     iterations=    11 aa     0.917426        0.107730         1.80778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19514322     iterations=    18 aa    -0.441833        -1.07610        0.392731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63887312     iterations=    13 aa    -0.946284       -0.216417       -0.824753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41192929     iterations=    23 aa     0.594922         1.22965        -2.19204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10994360     iterations=    12 aa     -1.03404       -0.851322       -0.650533E-01
guidesymopt> BEST orientation guidesym value     -20.88275870     for aa      1.568717372        -2.153697839         1.283208713     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7361304     RMS=    0.7165070295E-02
guidesymcheck> mean and sd:         0.4107077612        0.3722497685 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.5614720394        1.5614720394       -3.3033841042
      13        1.7205822063        1.7205822063       -3.6521753042
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42583 E=     -120.6477909779 steps=   65 RMS= 0.79810E-02                               t=     2584.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42584 E=     -120.9635692900 steps=   50 RMS= 0.79759E-02                               t=     2585.0
guidesymcheck> mean and sd:         0.4030675280        0.3299675689 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42585 E=    -120.567343783403     steps=   59 RMS= 0.79204E-02 Markov E=    -121.736130431728     t=     2585.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42586 E=    -121.484324844171     steps=   71 RMS= 0.74012E-02 Markov E=    -121.736130431728     t=     2585.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42587 E=    -120.189812561277     steps=   87 RMS= 0.58673E-02 Markov E=    -121.736130431728     t=     2585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42588 E=    -121.202041456737     steps=   65 RMS= 0.55612E-02 Markov E=    -121.736130431728     t=     2585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42589 E=    -121.753210935671     steps=   53 RMS= 0.71329E-02 Markov E=    -121.736130431728     t=     2585.2
guidesymopt> initial guidesym value for identity orientation=    -19.57900078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49886621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85518597     iterations=    11 aa      1.67671         1.10309        -1.67186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06776707     iterations=     9 aa     -1.41912        0.851772        -2.03658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66078345     iterations=     6 aa      1.30129         1.23086       -0.677589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14193627     iterations=    20 aa    -0.456304        -1.04380        -2.40072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22672526     iterations=    10 aa    -0.431686       -0.907553        0.301430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95842909     iterations=    12 aa    -0.402575        -1.73598       -0.887207E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67622403     iterations=     6 aa    -0.950799         1.01569        -1.02851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40842020     iterations=    14 aa      2.22008        0.975885         1.33133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14193627     iterations=     6 aa    -0.859402         2.17840       -0.528904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83892856     iterations=    10 aa    -0.947084         1.25545        0.905297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06776707     iterations=    13 aa     -1.27771       -0.408268       -0.666812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95318329     iterations=     9 aa     -2.14909        -1.29107         1.54966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14193627     iterations=    12 aa     0.601208       -0.615507       -0.221589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93179303     iterations=    11 aa      1.93537         1.19209        -1.79162    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76777110     iterations=    14 aa     0.293265        0.904003        0.805679    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76777110     iterations=    11 aa     -2.07882       -0.883554       -0.458067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22672526     iterations=    13 aa      1.87530         1.11586       -0.492320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79516184     iterations=    18 aa     -2.73893       -0.734489       -0.246465    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40842020     iterations=    14 aa     0.291547        -2.15609       -0.782506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14193627     iterations=    11 aa     -2.26003        0.549130        0.454053    
guidesymopt> BEST orientation guidesym value     -20.76777110     for aa     0.2932647671        0.9040034846        0.8056785851     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7532109     RMS=    0.7132934930E-02
guidesymcheck> mean and sd:         0.4285455759        0.3414823162 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4470739581        0.4216320072 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.7933855598        2.8191537074       -3.9996199266
      13        1.9896127528        2.5982880768       -3.6527703999
guidesymcheck> suggest replacing atom       13 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42590 E=     -121.1095276302 steps=  103 RMS= 0.73895E-02                               t=     2585.3
guidesymcheck> suggest replacing atom       57 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42591 E=     -120.1589033860 steps=   53 RMS= 0.65508E-02                               t=     2585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42592 E=    -121.115059344829     steps=  133 RMS= 0.45939E-02 Markov E=    -121.753210935671     t=     2585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42593 E=    -121.753081557524     steps=   59 RMS= 0.64179E-02 Markov E=    -121.753210935671     t=     2585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42594 E=    -120.905734030243     steps=   66 RMS= 0.51189E-02 Markov E=    -121.753081557524     t=     2585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42595 E=    -120.170551529276     steps=   89 RMS= 0.71822E-02 Markov E=    -121.753081557524     t=     2585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42596 E=    -121.153802576761     steps=   75 RMS= 0.75731E-02 Markov E=    -121.753081557524     t=     2585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42597 E=    -121.000277538977     steps=   59 RMS= 0.65562E-02 Markov E=    -121.753081557524     t=     2585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42598 E=    -119.322265818114     steps=   74 RMS= 0.73470E-02 Markov E=    -121.753081557524     t=     2585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42599 E=    -120.325386697053     steps=   72 RMS= 0.59328E-02 Markov E=    -121.753081557524     t=     2585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42600 E=    -120.582158168109     steps=  110 RMS= 0.73135E-02 Markov E=    -121.753081557524     t=     2585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42601 E=    -121.754132710853     steps=   61 RMS= 0.55325E-02 Markov E=    -121.753081557524     t=     2585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42602 E=    -120.902699210405     steps=  118 RMS= 0.66007E-02 Markov E=    -121.754132710853     t=     2585.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42603 E=    -121.752281981716     steps=   80 RMS= 0.76124E-02 Markov E=    -121.754132710853     t=     2585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42604 E=    -121.752726085140     steps=   51 RMS= 0.78425E-02 Markov E=    -121.752281981716     t=     2585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42605 E=    -118.929724118928     steps=   69 RMS= 0.78618E-02 Markov E=    -121.752726085140     t=     2585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42606 E=    -121.123863543029     steps=  123 RMS= 0.64835E-02 Markov E=    -121.752726085140     t=     2586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42607 E=    -121.753480714745     steps=   61 RMS= 0.65768E-02 Markov E=    -121.752726085140     t=     2586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42608 E=    -121.074960913823     steps=  129 RMS= 0.31393E-02 Markov E=    -121.753480714745     t=     2586.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42609 E=    -120.773134517052     steps=   94 RMS= 0.79286E-02 Markov E=    -121.753480714745     t=     2586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42610 E=    -121.752172983390     steps=   57 RMS= 0.74183E-02 Markov E=    -121.753480714745     t=     2586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42611 E=    -119.553316671204     steps=  128 RMS= 0.69144E-02 Markov E=    -121.752172983390     t=     2586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42612 E=    -120.805959152656     steps=  113 RMS= 0.74621E-02 Markov E=    -121.752172983390     t=     2586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42613 E=    -120.370373163543     steps=   80 RMS= 0.51852E-02 Markov E=    -121.752172983390     t=     2586.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42614 E=    -121.548047957926     steps=   58 RMS= 0.68436E-02 Markov E=    -121.752172983390     t=     2586.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.65921955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09213550    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55643539     iterations=     7 aa     0.239398         1.22362        -1.72925    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92587661     iterations=    23 aa      1.75855       -0.328149         2.00052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33003258     iterations=    20 aa     0.220812       -0.787995       -0.874516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33003258     iterations=    10 aa    -0.598433       -0.882145        -2.48141    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76619801     iterations=    17 aa     -1.01804        0.672961        -2.26608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10812287     iterations=    17 aa    -0.984445        -1.56856        0.686875    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87599795     iterations=    11 aa     0.606186        0.683626        0.183734E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76619801     iterations=    20 aa      1.84294         1.19837       -0.101156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76940652     iterations=    21 aa     -1.16237        -1.02664         1.13509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96637400     iterations=    11 aa    -0.893357         1.50511         1.06710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33003258     iterations=    16 aa      1.15897         2.39379        -1.02898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92587661     iterations=     9 aa     0.930497         1.57233       -0.947261    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87599795     iterations=    13 aa     -2.36399       -0.124699       -0.820592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82154814     iterations=    12 aa      2.77921       -0.625257       -0.162959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92587661     iterations=    17 aa    -0.751447         1.58305        0.477114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83124737     iterations=     8 aa    -0.317264        0.633922        0.368350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92816678     iterations=    10 aa    -0.970816       -0.651267        -1.36436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90336920     iterations=    19 aa     -2.06563        -2.06291       -0.591779E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92587661     iterations=    20 aa      1.30334       -0.879120         1.39458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55643539     iterations=    19 aa    -0.560462        0.927854       -0.425592    
guidesymopt> BEST orientation guidesym value     -20.87599795     for aa     -2.363994920       -0.1246990814       -0.8205916384     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5480480     RMS=    0.6843558878E-02
guidesymcheck> mean and sd:         0.4320995879        0.3839327361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7165134115        1.7165134115       -3.5895671882
guidesymcheck> mean and sd:         0.4189848481        0.3459154593 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42615 E=    -121.547786942202     steps=   57 RMS= 0.62140E-02 Markov E=    -121.548047957926     t=     2586.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42616 E=    -118.852152570036     steps=   90 RMS= 0.63397E-02 Markov E=    -121.547786942202     t=     2586.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42617 E=    -121.257094373257     steps=   65 RMS= 0.54711E-02 Markov E=    -121.547786942202     t=     2586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42618 E=    -121.116654338893     steps=  124 RMS= 0.77501E-02 Markov E=    -121.547786942202     t=     2586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42619 E=    -119.802017268343     steps=   74 RMS= 0.58937E-02 Markov E=    -121.547786942202     t=     2586.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42620 E=    -120.063166711355     steps=   89 RMS= 0.73738E-02 Markov E=    -121.547786942202     t=     2586.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42621 E=    -121.547393511545     steps=   61 RMS= 0.70689E-02 Markov E=    -121.547786942202     t=     2586.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42622 E=    -120.236786925378     steps=  109 RMS= 0.78808E-02 Markov E=    -121.547393511545     t=     2586.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42623 E=    -120.866017239705     steps=   70 RMS= 0.61228E-02 Markov E=    -121.547393511545     t=     2586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42624 E=    -120.784656793191     steps=   56 RMS= 0.54929E-02 Markov E=    -121.547393511545     t=     2586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42625 E=    -121.148266183955     steps=  174 RMS= 0.61803E-02 Markov E=    -121.547393511545     t=     2587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42626 E=    -119.775373538583     steps=  102 RMS= 0.72122E-02 Markov E=    -121.547393511545     t=     2587.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42627 E=    -121.545264306165     steps=   61 RMS= 0.79902E-02 Markov E=    -121.547393511545     t=     2587.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42628 E=    -121.753852542896     steps=   66 RMS= 0.55561E-02 Markov E=    -121.545264306165     t=     2587.1
guidesymopt> initial guidesym value for identity orientation=    -19.60955857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00359765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70944736     iterations=     8 aa     0.622067       -0.919859E-01     2.13265    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41308070     iterations=    13 aa     -1.23219       -0.605947         2.17581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22280559     iterations=     7 aa    -0.458671       -0.896540        -2.23902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83162601     iterations=     9 aa    -0.328299        0.341807         3.00777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91266668     iterations=    10 aa     -1.81786       -0.588301        -2.17768    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67727321     iterations=    13 aa      1.94135         1.04581       -0.198089    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86264005     iterations=    10 aa      1.05542       -0.151216        -1.79112    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86264005     iterations=    18 aa     0.728508        0.560890       -0.325934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67727321     iterations=    12 aa      1.62680         1.47971        0.750569E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86319934     iterations=    10 aa     0.176386       -0.137004       -0.545471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41308070     iterations=    16 aa     0.294893         1.23398        -1.81736    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86264005     iterations=     7 aa     -2.34942         1.15089        -1.23650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67727321     iterations=    11 aa    -0.985114        0.824369        -2.46622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83705645     iterations=    10 aa     0.281830        0.710245        -1.26135    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86264005     iterations=    10 aa     0.351655        0.864307        0.654939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67727321     iterations=    14 aa    -0.949744       -0.215167       -0.827406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79619722     iterations=    16 aa    -0.258673        0.284962        -2.11593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67727321     iterations=     9 aa      1.34191         1.75832        0.276754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09911413     iterations=     8 aa      1.69759        0.688245       -0.489684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91266668     iterations=     6 aa      1.29049         1.40036        -1.28707    
guidesymopt> BEST orientation guidesym value     -20.86264005     for aa      1.055418547       -0.1512162130        -1.791119386     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7538525     RMS=    0.5556090577E-02
guidesymcheck> mean and sd:         0.4129335434        0.3418045726 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4160200786        0.3750014653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7254903396        2.3312714692       -3.6471506704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42629 E=    -119.681187385324     steps=  143 RMS= 0.63252E-02 Markov E=    -121.753852542896     t=     2587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42630 E=    -119.586423819450     steps=  123 RMS= 0.78629E-02 Markov E=    -121.753852542896     t=     2587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42631 E=    -121.441476135107     steps=  123 RMS= 0.69327E-02 Markov E=    -121.753852542896     t=     2587.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42632 E=    -120.819058640543     steps=  168 RMS= 0.76243E-02 Markov E=    -121.753852542896     t=     2587.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42633 E=    -119.532125789493     steps=  108 RMS= 0.77178E-02 Markov E=    -121.753852542896     t=     2587.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42634 E=    -120.467244438770     steps=   83 RMS= 0.74857E-02 Markov E=    -121.753852542896     t=     2587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42635 E=    -119.497604542207     steps=  103 RMS= 0.68551E-02 Markov E=    -121.753852542896     t=     2587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42636 E=    -121.184758616070     steps=  142 RMS= 0.76477E-02 Markov E=    -121.753852542896     t=     2587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42637 E=    -120.057421176519     steps=   85 RMS= 0.77122E-02 Markov E=    -121.753852542896     t=     2587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42638 E=    -121.753526627876     steps=   84 RMS= 0.71146E-02 Markov E=    -121.753852542896     t=     2587.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42639 E=    -118.992609205658     steps=   79 RMS= 0.69572E-02 Markov E=    -121.753526627876     t=     2587.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42640 E=    -121.751958489140     steps=   78 RMS= 0.63925E-02 Markov E=    -121.753526627876     t=     2587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42641 E=    -121.032161502654     steps=   75 RMS= 0.72569E-02 Markov E=    -121.751958489140     t=     2587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42642 E=    -121.141751553596     steps=   73 RMS= 0.77174E-02 Markov E=    -121.751958489140     t=     2588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42643 E=    -120.660851443687     steps=  157 RMS= 0.78627E-02 Markov E=    -121.751958489140     t=     2588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42644 E=    -120.341716503840     steps=   86 RMS= 0.53345E-02 Markov E=    -121.751958489140     t=     2588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42645 E=    -120.086275766991     steps=   82 RMS= 0.52252E-02 Markov E=    -121.751958489140     t=     2588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42646 E=    -119.747645351280     steps=  100 RMS= 0.76741E-02 Markov E=    -121.751958489140     t=     2588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42647 E=    -120.666621419344     steps=   69 RMS= 0.44219E-02 Markov E=    -121.751958489140     t=     2588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42648 E=    -121.752809095709     steps=   75 RMS= 0.72173E-02 Markov E=    -121.751958489140     t=     2588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42649 E=    -121.753036137200     steps=   58 RMS= 0.74146E-02 Markov E=    -121.752809095709     t=     2588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42650 E=    -120.475502192836     steps=   77 RMS= 0.58614E-02 Markov E=    -121.753036137200     t=     2588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42651 E=    -121.754236175564     steps=   55 RMS= 0.59045E-02 Markov E=    -121.753036137200     t=     2588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42652 E=    -120.972529365008     steps=  105 RMS= 0.61327E-02 Markov E=    -121.754236175564     t=     2588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42653 E=    -121.566902285650     steps=  134 RMS= 0.68163E-02 Markov E=    -121.754236175564     t=     2588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42654 E=    -119.722584544528     steps=   98 RMS= 0.63377E-02 Markov E=    -121.754236175564     t=     2588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42655 E=    -121.457834185503     steps=  191 RMS= 0.78667E-02 Markov E=    -121.754236175564     t=     2588.7
guidesymopt> initial guidesym value for identity orientation=    -19.93009478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91343246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81667760     iterations=    10 aa     -1.29868        0.890575        0.974239E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91564179     iterations=    11 aa    -0.466653         2.70139        -1.23469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61525090     iterations=    17 aa      1.12704        0.980748        -2.83996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81667760     iterations=    14 aa      1.62322         1.68010        -2.31614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61525090     iterations=    21 aa    -0.775606        0.586365        0.311635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89028667     iterations=     9 aa    -0.189568         2.39012         1.02683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21289581     iterations=    11 aa     -1.94981       -0.732816        -1.81540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65934298     iterations=    14 aa    -0.957725         2.07552       -0.459589    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91343246     iterations=    13 aa      1.09835       -0.439039        -2.09337    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91343246     iterations=    20 aa     0.179699        -2.35805        0.936641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89028667     iterations=    17 aa    -0.458797         2.40842         1.12309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10397229     iterations=     9 aa      1.08554       -0.946969         1.72049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19081211     iterations=    11 aa    -0.616657E-01   -0.141061         1.63820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19081211     iterations=     8 aa      1.84680         2.39502        0.113200    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91343246     iterations=    17 aa     0.315416        0.935886        0.870636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65934298     iterations=    17 aa     0.706426         2.44713        -1.11608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96504956     iterations=    15 aa      1.20628        -2.05915        -1.80765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10113142     iterations=     7 aa      1.63050       -0.261015         2.31413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44030907     iterations=    13 aa     0.576584       -0.836400         2.90691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97754261     iterations=     7 aa     -2.14951        0.161143        0.135982    
guidesymopt> BEST orientation guidesym value     -20.91343246     for aa     -2.335135000        0.6627659789E-01   -0.8666977784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4578342     RMS=    0.7866663246E-02
guidesymcheck> mean and sd:         0.4418333831        0.4007137235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4681680106        2.4681680106       -3.6541902125
guidesymcheck> mean and sd:         0.4245526999        0.3380664801 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42656 E=    -121.457948053595     steps=   59 RMS= 0.58919E-02 Markov E=    -121.457834185503     t=     2588.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42657 E=    -118.376614311024     steps=   77 RMS= 0.75548E-02 Markov E=    -121.457948053595     t=     2588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42658 E=    -120.378229238380     steps=   63 RMS= 0.67899E-02 Markov E=    -121.457948053595     t=     2588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42659 E=    -120.557584058500     steps=   71 RMS= 0.74817E-02 Markov E=    -121.457948053595     t=     2588.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42660 E=    -119.675554045459     steps=  131 RMS= 0.72808E-02 Markov E=    -121.457948053595     t=     2588.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42661 E=    -120.577426614888     steps=  112 RMS= 0.79319E-02 Markov E=    -121.457948053595     t=     2589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42662 E=    -120.903135588556     steps=  124 RMS= 0.54226E-02 Markov E=    -121.457948053595     t=     2589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42663 E=    -120.223815267713     steps=   73 RMS= 0.78289E-02 Markov E=    -121.457948053595     t=     2589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42664 E=    -120.272000612653     steps=   65 RMS= 0.76765E-02 Markov E=    -121.457948053595     t=     2589.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42665 E=    -120.801578750546     steps=  121 RMS= 0.72660E-02 Markov E=    -121.457948053595     t=     2589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42666 E=    -120.862999941149     steps=   77 RMS= 0.71620E-02 Markov E=    -121.457948053595     t=     2589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42667 E=    -120.255460018789     steps=  109 RMS= 0.66058E-02 Markov E=    -121.457948053595     t=     2589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42668 E=    -121.458098716318     steps=   67 RMS= 0.79597E-02 Markov E=    -121.457948053595     t=     2589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42669 E=    -120.623124793001     steps=   81 RMS= 0.75198E-02 Markov E=    -121.458098716318     t=     2589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42670 E=    -120.856937262696     steps=  146 RMS= 0.64003E-02 Markov E=    -121.458098716318     t=     2589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42671 E=    -120.661467956928     steps=   86 RMS= 0.76508E-02 Markov E=    -121.458098716318     t=     2589.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42672 E=    -120.452246026830     steps=   75 RMS= 0.75260E-02 Markov E=    -121.458098716318     t=     2589.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42673 E=    -119.550152428333     steps=   67 RMS= 0.62516E-02 Markov E=    -121.458098716318     t=     2589.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42674 E=    -120.904960815543     steps=  110 RMS= 0.69766E-02 Markov E=    -121.458098716318     t=     2589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42675 E=    -120.847177861002     steps=   77 RMS= 0.69076E-02 Markov E=    -121.458098716318     t=     2589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42676 E=    -120.684728555611     steps=   66 RMS= 0.64878E-02 Markov E=    -121.458098716318     t=     2589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42677 E=    -121.458250390021     steps=   82 RMS= 0.60730E-02 Markov E=    -121.458098716318     t=     2589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42678 E=    -121.457949878067     steps=   52 RMS= 0.71160E-02 Markov E=    -121.458250390021     t=     2589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42679 E=    -121.011737142295     steps=   70 RMS= 0.78995E-02 Markov E=    -121.457949878067     t=     2589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42680 E=    -119.324483512786     steps=   95 RMS= 0.61594E-02 Markov E=    -121.457949878067     t=     2590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42681 E=    -121.306533961445     steps=   54 RMS= 0.61657E-02 Markov E=    -121.457949878067     t=     2590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42682 E=    -118.096992934571     steps=   87 RMS= 0.77556E-02 Markov E=    -121.457949878067     t=     2590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42683 E=    -120.719111595651     steps=   73 RMS= 0.67312E-02 Markov E=    -121.457949878067     t=     2590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42684 E=    -120.386491256297     steps=  117 RMS= 0.60456E-02 Markov E=    -121.457949878067     t=     2590.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42685 E=    -120.272926597878     steps=  122 RMS= 0.53863E-02 Markov E=    -121.457949878067     t=     2590.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42686 E=    -121.035806754966     steps=   66 RMS= 0.63783E-02 Markov E=    -121.457949878067     t=     2590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42687 E=    -120.183026652176     steps=   75 RMS= 0.69453E-02 Markov E=    -121.457949878067     t=     2590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42688 E=    -121.107739950931     steps=  111 RMS= 0.71219E-02 Markov E=    -121.457949878067     t=     2590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42689 E=    -121.457764824691     steps=   55 RMS= 0.78939E-02 Markov E=    -121.457949878067     t=     2590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42690 E=    -121.332568165350     steps=   62 RMS= 0.56158E-02 Markov E=    -121.457764824691     t=     2590.4
guidesymopt> initial guidesym value for identity orientation=    -19.92983553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67473324    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94675741     iterations=     9 aa    -0.503464        0.164287E-01    -3.09781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00333289     iterations=    16 aa    -0.341018        0.413929         3.08770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32843726     iterations=     9 aa    -0.173619        -1.40607       -0.765135    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76590254     iterations=    24 aa     0.681138        -2.24320         1.01137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46144971     iterations=    15 aa    -0.998157        -2.30500        -1.16630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98461858     iterations=    14 aa     -3.05275        0.324566       -0.222076    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82492801     iterations=    13 aa    -0.120174         1.07822         1.68537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14558171     iterations=     8 aa      1.53532       -0.713609       -0.349949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05740307     iterations=    10 aa      1.17477        0.858340        0.788727    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82492801     iterations=    14 aa      1.08314       -0.519365        -2.19120    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13470509     iterations=    11 aa     -2.26968         2.22433        0.170787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43303997     iterations=    14 aa    -0.700741        0.830981       -0.145275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13470509     iterations=    10 aa    -0.103330        0.110582        -2.49778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14558171     iterations=    20 aa      1.19945         1.58856         1.60918    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82492801     iterations=    12 aa    -0.306845        -2.27822        0.737211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04324797     iterations=    11 aa    -0.444111        0.916292         1.04446    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05740307     iterations=    10 aa     -1.61868        0.846328       -0.919265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76590254     iterations=    10 aa     0.860526        -2.21840         1.08264    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82492801     iterations=    16 aa     -2.33257        0.860573        -1.14375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23341210     iterations=     8 aa     -1.49309         1.87516         1.88176    
guidesymopt> BEST orientation guidesym value     -20.82492801     for aa    -0.1201742363         1.078223496         1.685367624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3325682     RMS=    0.5615815216E-02
guidesymcheck> mean and sd:         0.4234699453        0.3209037571 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4337113866        0.3618367754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0939330778        2.9244715229       -3.6141361960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42691 E=    -120.012353317062     steps=  102 RMS= 0.69366E-02 Markov E=    -121.332568165350     t=     2590.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42692 E=    -119.944561996461     steps=  111 RMS= 0.51402E-02 Markov E=    -121.332568165350     t=     2590.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42693 E=    -120.282616898165     steps=   79 RMS= 0.75808E-02 Markov E=    -121.332568165350     t=     2590.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42694 E=    -121.458353490172     steps=   89 RMS= 0.66868E-02 Markov E=    -121.332568165350     t=     2590.7
guidesymopt> initial guidesym value for identity orientation=    -20.09692880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83203456    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91069368     iterations=    10 aa    -0.254985         1.06333         1.59649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22365634     iterations=     8 aa      1.67163       -0.185630        0.151898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73497436     iterations=     8 aa     0.996250       -0.123347E-01     1.30530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93311330     iterations=    10 aa    -0.618575       -0.733997        0.294050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73497436     iterations=    12 aa     -2.35734       -0.163189        0.830331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16346249     iterations=    10 aa     -1.57927        0.997564        -1.08572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73497436     iterations=    11 aa     0.416161       -0.846327       -0.731893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24233970     iterations=    16 aa     -2.37137        0.276485        -1.68193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61004643     iterations=     7 aa    -0.907734        0.261716         1.04014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61965261     iterations=     9 aa    -0.455679         1.03322       -0.643620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17718534     iterations=    13 aa      1.84005        0.806945        -1.97616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96495877     iterations=     9 aa     0.688244         1.53078         2.08024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80562537     iterations=    11 aa      1.98099         1.05164       -0.515187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61965261     iterations=     7 aa     -1.26909       -0.685923         2.24352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24144900     iterations=     6 aa      1.68843        -1.39738       -0.171380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61004643     iterations=    10 aa      2.43800        0.634547         1.08026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22365634     iterations=    12 aa    -0.886341        -1.63053         1.98541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77748926     iterations=    10 aa      1.01070         2.17381       -0.419834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22365634     iterations=     8 aa     -1.18267        -1.20840         1.59450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83203456     iterations=     6 aa    -0.134892        0.914948         2.10059    
guidesymopt> BEST orientation guidesym value     -20.93311330     for aa    -0.6185750252       -0.7339974052        0.2940501476     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4583535     RMS=    0.6686774985E-02
guidesymcheck> mean and sd:         0.4363553121        0.3421184170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5731516220        1.5731516220       -3.2280769218
guidesymcheck> mean and sd:         0.4418958118        0.3668390817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6967404296        1.9935994395       -3.5623333337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42695 E=    -120.479989202380     steps=   89 RMS= 0.70591E-02 Markov E=    -121.458353490172     t=     2590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42696 E=    -119.490632433426     steps=  101 RMS= 0.61157E-02 Markov E=    -121.458353490172     t=     2590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42697 E=    -120.109088509805     steps=  126 RMS= 0.64988E-02 Markov E=    -121.458353490172     t=     2590.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42698 E=    -121.287226821587     steps=  138 RMS= 0.51527E-02 Markov E=    -121.458353490172     t=     2591.0
guidesymopt> initial guidesym value for identity orientation=    -20.07945918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97895241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10475124     iterations=    11 aa     0.720980        -2.08611        0.479994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47960881     iterations=    17 aa      1.66481        -2.49679        -1.00270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77725830     iterations=    11 aa     -1.86495        -1.17599       -0.464352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19523003     iterations=    27 aa     0.165612       -0.135325        -1.45663    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05162538     iterations=    11 aa     -2.15238         1.91319         1.51653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19523003     iterations=    27 aa     -1.59164         2.58517       -0.260219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59396070     iterations=     9 aa    -0.399906        -2.20173        -1.14264    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05162538     iterations=    12 aa     -1.10111        0.463628        -2.02893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59396070     iterations=    10 aa      1.48568        -1.37021        0.705204E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05162538     iterations=     9 aa     -1.10016        0.484277        -2.05692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97475342     iterations=    10 aa     0.496178        -1.53252        0.961716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07264008     iterations=    12 aa     -1.29344         1.83646       -0.840718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75712667     iterations=    13 aa     0.744627       -0.793609        -2.67692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00461919     iterations=    16 aa      1.67190       -0.660564         1.14690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56831092     iterations=     6 aa      1.07121        0.272469         1.79100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56831092     iterations=    11 aa     -2.33915       -0.199566        0.876741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53808656     iterations=     9 aa      2.10145       -0.755649        0.528898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07409979     iterations=     9 aa     0.651591E-01     1.41542        -2.43792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56831092     iterations=    10 aa    -0.486970E-01    -1.07252        -1.62104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31823879     iterations=     9 aa      1.51201        0.229784         2.30835    
guidesymopt> BEST orientation guidesym value     -21.05162538     for aa     -1.100160297        0.4842769905        -2.056923258     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2872268     RMS=    0.5152695442E-02
guidesymcheck> mean and sd:         0.4364371351        0.3467493333 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4461056096        0.3415611282 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42699 E=    -120.466344003088     steps=   68 RMS= 0.62506E-02 Markov E=    -121.287226821587     t=     2591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42700 E=    -120.461509788328     steps=  148 RMS= 0.77966E-02 Markov E=    -121.287226821587     t=     2591.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42701 E=    -120.293033933602     steps=   86 RMS= 0.75598E-02 Markov E=    -121.287226821587     t=     2591.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42702 E=    -121.292790027066     steps=   69 RMS= 0.76545E-02 Markov E=    -121.287226821587     t=     2591.3
guidesymopt> initial guidesym value for identity orientation=    -20.08175266    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90621388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28147552     iterations=     9 aa      1.50641        0.221057         2.29367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08750346     iterations=    12 aa     -1.31221       -0.690181        -1.96238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22729583     iterations=    14 aa      1.52631       -0.855768         1.30434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28005091     iterations=     9 aa     -1.34130         2.85459       -0.389417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22729583     iterations=    18 aa      1.94648        0.713688        -2.07574    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24260012     iterations=    12 aa     0.305221        -1.49332         2.57557    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02723313     iterations=    16 aa     -1.05077        0.842730        -2.50770    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28147552     iterations=    10 aa     -1.89248        0.953884        0.909229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20828804     iterations=     9 aa     -1.43725       -0.164532        0.483112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99823268     iterations=    10 aa     -2.62836       -0.558844        0.293157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03197195     iterations=    19 aa      2.39223        0.239474        -1.60948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51713313     iterations=    15 aa    -0.114364         2.49032       -0.790712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20828804     iterations=    10 aa     -1.16575        -1.13838         1.53177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04794483     iterations=     9 aa     0.572482        -1.51819        -1.77088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79527723     iterations=     9 aa      1.06534        0.145127        -1.56791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22729583     iterations=    11 aa    -0.294625         1.53077       -0.235566E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02723313     iterations=    14 aa     -1.09751        0.533971        -2.13111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20350766     iterations=    15 aa     0.741660E-01    -1.37280       -0.502580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16259326     iterations=    10 aa     -1.09256        0.956013         1.78842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20828804     iterations=    18 aa     0.923066        -1.65713        -1.27087    
guidesymopt> BEST orientation guidesym value     -21.02723313     for aa     -1.097505143        0.5339706943        -2.131114843     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2927900     RMS=    0.7654491245E-02
guidesymcheck> mean and sd:         0.4359244668        0.3424690943 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4464460662        0.3406892845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42703 E=    -120.741208566065     steps=  101 RMS= 0.67238E-02 Markov E=    -121.292790027066     t=     2591.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42704 E=    -121.458301000825     steps=   71 RMS= 0.56725E-02 Markov E=    -121.292790027066     t=     2591.4
guidesymopt> initial guidesym value for identity orientation=    -20.08340060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93926106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62513789     iterations=    13 aa     0.870215       -0.156763         1.00226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62513789     iterations=    12 aa     0.539766       -0.654779       -0.316902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39162590     iterations=    11 aa    -0.884508E-01   -0.101803        0.402349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17234014     iterations=    11 aa     0.794174        -1.95701         1.57216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68628697     iterations=     7 aa     0.155068        -2.17236       -0.923062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62513789     iterations=     8 aa     0.732403       -0.429819        0.342081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50671864     iterations=     8 aa    -0.316748       -0.632089        0.952618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99639790     iterations=    17 aa     0.417093       -0.226826         2.40910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62513789     iterations=    14 aa     0.734740       -0.426304        0.351399    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00927530     iterations=    11 aa     0.317658         2.25396        0.787414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93926106     iterations=     7 aa     -1.60711        -1.50078       -0.234663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30849469     iterations=    14 aa     -2.69469         1.18338       -0.176666    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00927530     iterations=    12 aa    -0.701362       -0.685264        0.890623E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68628697     iterations=    12 aa     0.352851         1.28483        -1.93590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03396866     iterations=    11 aa     0.494083       -0.127469         1.61610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68628697     iterations=    18 aa     -1.23382       -0.213778         1.60926    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21007804     iterations=     8 aa     -1.19817        -1.95865        0.867952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62513789     iterations=    11 aa     0.952729        0.258846         1.82195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15266065     iterations=    19 aa     -1.33699        -1.56658         1.35102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62513789     iterations=    14 aa     0.161295       -0.895444        -1.27271    
guidesymopt> BEST orientation guidesym value     -21.00927530     for aa    -0.7013615255       -0.6852637469        0.8906228352E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4583010     RMS=    0.5672540456E-02
guidesymcheck> mean and sd:         0.4064677423        0.2901144540 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4331014987        0.3221764105 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42705 E=    -119.538191448975     steps=  188 RMS= 0.79731E-02 Markov E=    -121.458301000825     t=     2591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42706 E=    -120.106347608558     steps=   70 RMS= 0.73542E-02 Markov E=    -121.458301000825     t=     2591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42707 E=    -121.457945176083     steps=  121 RMS= 0.71984E-02 Markov E=    -121.458301000825     t=     2591.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42708 E=    -119.842056257801     steps=   76 RMS= 0.55092E-02 Markov E=    -121.457945176083     t=     2591.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42709 E=    -120.410898813684     steps=   97 RMS= 0.67244E-02 Markov E=    -121.457945176083     t=     2591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42710 E=    -120.240867017802     steps=   81 RMS= 0.73509E-02 Markov E=    -121.457945176083     t=     2591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42711 E=    -121.458499865433     steps=   66 RMS= 0.50484E-02 Markov E=    -121.457945176083     t=     2591.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42712 E=    -121.458041129498     steps=   45 RMS= 0.74764E-02 Markov E=    -121.458499865433     t=     2591.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42713 E=    -120.842323689440     steps=   71 RMS= 0.68547E-02 Markov E=    -121.458041129498     t=     2591.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42714 E=    -119.467783682693     steps=   76 RMS= 0.71377E-02 Markov E=    -121.458041129498     t=     2592.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42715 E=    -120.409742775234     steps=   82 RMS= 0.73449E-02 Markov E=    -121.458041129498     t=     2592.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42716 E=    -120.859572302737     steps=   59 RMS= 0.78385E-02 Markov E=    -121.458041129498     t=     2592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42717 E=    -121.306051843290     steps=   82 RMS= 0.73609E-02 Markov E=    -121.458041129498     t=     2592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42718 E=    -118.995237844767     steps=  111 RMS= 0.57977E-02 Markov E=    -121.458041129498     t=     2592.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42719 E=    -120.157099585316     steps=   72 RMS= 0.78243E-02 Markov E=    -121.458041129498     t=     2592.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42720 E=    -121.337989981203     steps=   87 RMS= 0.79429E-02 Markov E=    -121.458041129498     t=     2592.3
guidesymopt> initial guidesym value for identity orientation=    -20.00023692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79391197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14843473     iterations=    21 aa    -0.940051       -0.215760       -0.172586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22993244     iterations=    14 aa    -0.883311       -0.905121         2.02410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31066935     iterations=    13 aa    -0.602449E-03    -1.49257         1.35812    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01172759     iterations=    14 aa     0.931927E-01     1.26434         2.26421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56741190     iterations=    17 aa     -1.11935       -0.255669         1.69504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69478495     iterations=    10 aa     0.952742        0.292122       -0.828497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11819746     iterations=    13 aa      1.42830       -0.564284         1.41235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11819746     iterations=     9 aa     -1.09854         1.40998        0.473716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22993244     iterations=     8 aa      2.07349        0.820566        0.825391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56741190     iterations=    11 aa      1.98988       -0.851049        0.357695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75469359     iterations=    10 aa    -0.120787         2.34375        0.667956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22993244     iterations=     6 aa      2.14111        0.626312E-01    0.432971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93862359     iterations=    11 aa     0.184691        0.953130         2.90388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09351758     iterations=     7 aa      1.21868        0.696761       -0.489819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56741190     iterations=    13 aa    -0.598601        -2.36068        -1.18852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56741190     iterations=    14 aa     0.596892E-01     1.13798        -1.65062    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81085218     iterations=     7 aa     -1.07076        0.678378E-01    -1.46500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42043304     iterations=     7 aa     0.579149       -0.560201       -0.145660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42043304     iterations=    18 aa    -0.225927       -0.960576        -2.07614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31036099     iterations=     9 aa     0.207951        0.109596        0.133628    
guidesymopt> BEST orientation guidesym value     -20.81085218     for aa     -1.070760000        0.6783781143E-01    -1.464998961     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3379900     RMS=    0.7942897209E-02
guidesymcheck> mean and sd:         0.4303478167        0.2932353984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.3119871315        1.3119871315       -4.0104816568
guidesymcheck> mean and sd:         0.4448264240        0.3197096395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42721 E=    -120.505905339897     steps=  113 RMS= 0.71399E-02 Markov E=    -121.337989981203     t=     2592.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42722 E=    -120.484361372644     steps=  217 RMS= 0.77172E-02 Markov E=    -121.337989981203     t=     2592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42723 E=    -120.348504462804     steps=   58 RMS= 0.65995E-02 Markov E=    -121.337989981203     t=     2592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42724 E=    -120.346623469842     steps=   80 RMS= 0.79476E-02 Markov E=    -121.337989981203     t=     2592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42725 E=    -119.986279255265     steps=  112 RMS= 0.77396E-02 Markov E=    -121.337989981203     t=     2592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42726 E=    -119.908045297145     steps=  105 RMS= 0.73565E-02 Markov E=    -121.337989981203     t=     2592.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42727 E=    -121.331100502816     steps=   58 RMS= 0.69496E-02 Markov E=    -121.337989981203     t=     2592.7
guidesymopt> initial guidesym value for identity orientation=    -19.98826948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84062750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31294264     iterations=    13 aa     0.183322       -0.264608        -2.66272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99351260     iterations=     8 aa     -1.66841         1.12709        -1.48275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72947434     iterations=     9 aa    -0.230737         2.34683        0.718451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29170557     iterations=     9 aa     -1.44675         2.73366        0.254867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96922475     iterations=    11 aa     0.629811       -0.996533E-01   -0.221924E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02310105     iterations=     9 aa    -0.888763        -1.01203       -0.919722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09258555     iterations=    11 aa     -1.39254        0.377409       -0.108563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56199008     iterations=    20 aa    -0.395244        0.971129       -0.860729    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84062750     iterations=     8 aa    -0.388130        -2.14866        0.500172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83738753     iterations=     8 aa    -0.244249E-01    -1.07850         1.47473    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84062750     iterations=    14 aa     -2.35968        0.771991E-02    -1.05944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72947434     iterations=    13 aa     -1.11185        0.325081        -2.31064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46361853     iterations=    14 aa     0.638541         2.52716        -1.01637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56199008     iterations=    14 aa      1.54626        -1.46412       -0.548619E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66521116     iterations=    11 aa    -0.464051        0.942155E-01   -0.666642E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89379504     iterations=    10 aa      1.21623         1.29076        0.542872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31294264     iterations=    16 aa      3.29346       -0.536460        0.200530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04612067     iterations=    12 aa    -0.319623         2.05086       -0.314254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56199008     iterations=    15 aa     0.790697        -2.03564       -0.568498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72947434     iterations=    15 aa    -0.550480       -0.701520       -0.133239    
guidesymopt> BEST orientation guidesym value     -20.84062750     for aa    -0.3881302667        -2.148662094        0.5001721478     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3311005     RMS=    0.6949612532E-02
guidesymcheck> mean and sd:         0.4384346633        0.3686944668 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.5515336886        1.5515336886       -3.7639687456
      13        1.6239443966        1.6239443966       -3.6132704500
guidesymcheck> suggest replacing atom       13 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42728 E=     -119.5650677014 steps=  111 RMS= 0.62526E-02                               t=     2592.8
guidesymcheck> suggest replacing atom       10 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42729 E=     -120.2709160191 steps=   72 RMS= 0.67811E-02                               t=     2592.9
guidesymcheck> mean and sd:         0.4264849835        0.3444404427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4905162477        3.0420499363       -1.8847040055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42730 E=    -120.179650431729     steps=   89 RMS= 0.70350E-02 Markov E=    -121.331100502816     t=     2592.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42731 E=    -120.402518731379     steps=   64 RMS= 0.78875E-02 Markov E=    -121.331100502816     t=     2593.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42732 E=    -120.752052091299     steps=   81 RMS= 0.59558E-02 Markov E=    -121.331100502816     t=     2593.0
guidesymopt> initial guidesym value for identity orientation=    -19.95242420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54536046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04568007     iterations=    12 aa      1.81068        0.855779        0.304617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16243816     iterations=     8 aa     -1.47619        0.948890        -2.07598    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77654333     iterations=    14 aa     0.652809        0.720732        0.287249    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85004186     iterations=    19 aa     0.642249        0.797375       -0.474094E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85004186     iterations=    14 aa     -1.59620        -1.40531       -0.233710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28795078     iterations=    10 aa     0.728094         2.92203        0.184332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04568007     iterations=    13 aa      1.55301         1.33741        0.644853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43124696     iterations=     9 aa    -0.480808        0.587376       -0.124854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13377136     iterations=     7 aa    -0.463175         1.50268        0.153974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20685028     iterations=    11 aa     0.202055        -1.04070       -0.331980    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02052742     iterations=    12 aa      2.00053        -1.87704        -1.40965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14867108     iterations=    12 aa     0.268894E-01   -0.233602        -2.99624    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02052742     iterations=    16 aa    -0.989543         1.03315        -2.77840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54536046     iterations=    12 aa      2.17740         2.02403        -1.29447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16055196     iterations=    13 aa     -1.87672        -1.10977        -1.52722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14867108     iterations=    11 aa     0.151369        0.445160E-01    0.478415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20685028     iterations=    11 aa     0.233301        -1.03243       -0.276853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10802924     iterations=     5 aa    -0.906338        -1.65289         1.18136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77654333     iterations=     8 aa    -0.722714         1.16353         2.58350    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02052742     iterations=    22 aa    -0.426538       -0.871872        0.666299    
guidesymopt> BEST orientation guidesym value     -21.02052742     for aa      2.000532555        -1.877038005        -1.409653794     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7520521     RMS=    0.5955819580E-02
guidesymcheck> mean and sd:         0.4052447028        0.3059878704 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4299780683        0.3403945972 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42733 E=    -120.167548483377     steps=  101 RMS= 0.61105E-02 Markov E=    -120.752052091299     t=     2593.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42734 E=    -119.806248164985     steps=  111 RMS= 0.53203E-02 Markov E=    -120.752052091299     t=     2593.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42735 E=    -119.990491401716     steps=  118 RMS= 0.78693E-02 Markov E=    -120.752052091299     t=     2593.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42736 E=    -120.009435330416     steps=  131 RMS= 0.45483E-02 Markov E=    -120.752052091299     t=     2593.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42737 E=    -119.765400358616     steps=   77 RMS= 0.73729E-02 Markov E=    -120.752052091299     t=     2593.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42738 E=    -121.027827170416     steps=   76 RMS= 0.64885E-02 Markov E=    -120.752052091299     t=     2593.4
guidesymopt> initial guidesym value for identity orientation=    -20.03131301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78817207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73635375     iterations=    23 aa    -0.133532        -2.35149        0.874341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42746564     iterations=    10 aa    -0.121021       -0.724463E-01   -0.703975E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58680633     iterations=     9 aa     0.325782         1.26263        -1.90522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58680633     iterations=    11 aa     -1.11608        0.219549        0.986043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51912816     iterations=    10 aa    -0.416172       -0.719799        0.881381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12647839     iterations=    19 aa    -0.893768         1.71796        -1.31551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73635375     iterations=    14 aa      1.00731       -0.772468        -2.43663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73635375     iterations=    15 aa     0.226984        0.979082         1.19332    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82967338     iterations=    11 aa     -1.07786         2.30973         1.23912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58680633     iterations=     7 aa     -1.16739        0.618885E-01     1.23587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06521000     iterations=     6 aa     0.194938         1.29957       -0.524128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78817207     iterations=    14 aa    -0.559827         1.11198         1.99083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15579496     iterations=     8 aa     0.447769        -1.77010        0.701533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73635375     iterations=    12 aa     -2.23094         1.20433        -1.19631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59063730     iterations=    14 aa      1.65161         2.28285        -1.23140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87983136     iterations=     7 aa     -1.29186         1.72627        -1.90293    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82967338     iterations=    12 aa    -0.468776E-01     2.34134        0.877804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73635375     iterations=    21 aa      1.04975       -0.478384        -2.04575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42770902     iterations=    11 aa      2.56447        0.626358        0.938606    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78817207     iterations=    10 aa     -1.68581        -1.31108       -0.312865    
guidesymopt> BEST orientation guidesym value     -20.82967338     for aa    -0.4687760045E-01     2.341341596        0.8778035951     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0278272     RMS=    0.6488508584E-02
guidesymcheck> mean and sd:         0.4170168526        0.2910827795 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4136365811        0.2921148973 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42739 E=    -121.060018446964     steps=   64 RMS= 0.71775E-02 Markov E=    -121.027827170416     t=     2593.5
guidesymopt> initial guidesym value for identity orientation=    -20.05981234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84355329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19402587     iterations=    11 aa     -1.05344         1.55276        -1.18159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62050643     iterations=    10 aa      1.55904         2.32278        -1.21129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42067337     iterations=    14 aa     0.666802       -0.658571        0.159224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30041184     iterations=     9 aa    -0.106550         1.29097        0.583007    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84948921     iterations=    20 aa    -0.422920         1.15745         2.23220    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59735979     iterations=    12 aa      1.22029         2.06281        0.435691    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89336915     iterations=    12 aa     0.220491        -1.10465         1.82868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84355329     iterations=    19 aa     -2.18536       -0.414301       -0.853911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84948921     iterations=    11 aa    -0.278994         1.14539         2.03954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43801013     iterations=     7 aa    -0.138717        0.176309        -3.01075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62050643     iterations=    16 aa     -1.75268         1.51906       -0.631285E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09966902     iterations=     8 aa     -1.62419        -1.51177        -1.44560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43801013     iterations=     8 aa      2.38233         1.81220        0.100341E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62050643     iterations=    12 aa    -0.625770        -3.25049         1.25402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42067337     iterations=    12 aa    -0.611776        -1.03602        -2.25025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62700128     iterations=    14 aa     0.482110E-01    -2.20950       -0.966869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84948921     iterations=    16 aa     0.874347        0.419374       -0.438873    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89336915     iterations=    11 aa    -0.447378E-01    -1.05034         1.39999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21624353     iterations=     8 aa     0.226125       -0.387265       -0.347594E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42067337     iterations=    12 aa     -2.41688       -0.350386         1.04491    
guidesymopt> BEST orientation guidesym value     -20.89336915     for aa    -0.4473784328E-01    -1.050341315         1.399991226     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0600184     RMS=    0.7177509363E-02
guidesymcheck> mean and sd:         0.4352524727        0.3151304168 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4237284040        0.2937231761 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42740 E=    -120.528473356631     steps=   74 RMS= 0.71405E-02 Markov E=    -121.060018446964     t=     2593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42741 E=    -121.060173328156     steps=   78 RMS= 0.70506E-02 Markov E=    -121.060018446964     t=     2593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42742 E=    -119.308304356048     steps=  105 RMS= 0.62191E-02 Markov E=    -121.060173328156     t=     2593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42743 E=    -119.748214838671     steps=  139 RMS= 0.57129E-02 Markov E=    -121.060173328156     t=     2593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42744 E=    -119.632167364860     steps=   90 RMS= 0.69659E-02 Markov E=    -121.060173328156     t=     2593.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42745 E=    -120.442372098026     steps=   91 RMS= 0.64910E-02 Markov E=    -121.060173328156     t=     2593.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42746 E=    -121.458366896008     steps=   88 RMS= 0.62019E-02 Markov E=    -121.060173328156     t=     2593.9
guidesymopt> initial guidesym value for identity orientation=    -20.08840756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90356537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71271955     iterations=    16 aa     -1.16915       -0.926840         2.41599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71271955     iterations=    10 aa     -1.22522       -0.561414         2.02650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36857640     iterations=    22 aa      1.17910        0.169678         1.27091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34004178     iterations=    12 aa     0.193617       -0.211766        -2.24525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18005104     iterations=    13 aa    -0.748893        0.661896        0.820541    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00715044     iterations=     8 aa      2.31465       -0.418146       -0.991982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81618809     iterations=     8 aa     0.428921        0.886630        0.695567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14849393     iterations=     6 aa      1.08259         1.03335         1.49296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76421514     iterations=    24 aa      2.49444       -0.427664        -1.12251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09882403     iterations=    10 aa    -0.975726         1.25175         1.40660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81618809     iterations=    13 aa     -2.28084       -0.138559       -0.752317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90356537     iterations=    11 aa    -0.739847        0.980418         2.26716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37873018     iterations=     9 aa    -0.131577       -0.557093E-01   -0.549081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14073612     iterations=    11 aa     -2.05263         1.25635         1.43398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09882403     iterations=     9 aa    -0.325220        -1.68756        0.254588E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81618809     iterations=    10 aa     -2.18810         1.38104        -1.30483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14073612     iterations=    23 aa     -1.17644       -0.515334        -1.64106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15560203     iterations=     8 aa     0.122796         2.51096         2.16176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49930208     iterations=    16 aa    -0.493031       -0.497027        0.339083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16317168     iterations=    12 aa     0.451428         1.03330         1.65795    
guidesymopt> BEST orientation guidesym value     -21.00715044     for aa      2.314650739       -0.4181455192       -0.9919824610     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4583669     RMS=    0.6201926100E-02
guidesymcheck> mean and sd:         0.4338975037        0.3210743767 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4085386790        0.2907864245 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42747 E=    -120.509651762859     steps=   76 RMS= 0.63082E-02 Markov E=    -121.458366896008     t=     2594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42748 E=    -120.234327374294     steps=  113 RMS= 0.70522E-02 Markov E=    -121.458366896008     t=     2594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42749 E=    -121.457999242807     steps=   70 RMS= 0.66872E-02 Markov E=    -121.458366896008     t=     2594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42750 E=    -121.458424025321     steps=   53 RMS= 0.59717E-02 Markov E=    -121.457999242807     t=     2594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42751 E=    -121.155733053276     steps=   96 RMS= 0.58511E-02 Markov E=    -121.458424025321     t=     2594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42752 E=    -120.523438290833     steps=  121 RMS= 0.40772E-02 Markov E=    -121.458424025321     t=     2594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42753 E=    -119.138134141177     steps=   90 RMS= 0.52447E-02 Markov E=    -121.458424025321     t=     2594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42754 E=    -120.457831263294     steps=   57 RMS= 0.50071E-02 Markov E=    -121.458424025321     t=     2594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42755 E=    -120.229709991391     steps=   91 RMS= 0.77473E-02 Markov E=    -121.458424025321     t=     2594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42756 E=    -120.093659455477     steps=   63 RMS= 0.74602E-02 Markov E=    -121.458424025321     t=     2594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42757 E=    -119.258070062156     steps=  103 RMS= 0.75044E-02 Markov E=    -121.458424025321     t=     2594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42758 E=    -121.123694647353     steps=   89 RMS= 0.72605E-02 Markov E=    -121.458424025321     t=     2594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42759 E=    -120.377153986930     steps=   73 RMS= 0.58440E-02 Markov E=    -121.458424025321     t=     2594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42760 E=    -121.001618375335     steps=   77 RMS= 0.62269E-02 Markov E=    -121.458424025321     t=     2594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42761 E=    -121.457977909512     steps=   55 RMS= 0.60972E-02 Markov E=    -121.458424025321     t=     2594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42762 E=    -121.048239304338     steps=  177 RMS= 0.79149E-02 Markov E=    -121.457977909512     t=     2594.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42763 E=    -118.264342422883     steps=   92 RMS= 0.61009E-02 Markov E=    -121.457977909512     t=     2594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42764 E=    -121.458585401177     steps=   79 RMS= 0.50409E-02 Markov E=    -121.457977909512     t=     2594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42765 E=    -120.076496751995     steps=   97 RMS= 0.79460E-02 Markov E=    -121.458585401177     t=     2594.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42766 E=    -118.881709040063     steps=  106 RMS= 0.79234E-02 Markov E=    -121.458585401177     t=     2595.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42767 E=    -120.410324256958     steps=   70 RMS= 0.45783E-02 Markov E=    -121.458585401177     t=     2595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42768 E=    -121.090446230288     steps=   59 RMS= 0.66320E-02 Markov E=    -121.458585401177     t=     2595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42769 E=    -120.400950459184     steps=  100 RMS= 0.72409E-02 Markov E=    -121.458585401177     t=     2595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42770 E=    -121.458501440633     steps=   65 RMS= 0.51837E-02 Markov E=    -121.458585401177     t=     2595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42771 E=    -120.117845861748     steps=  113 RMS= 0.66548E-02 Markov E=    -121.458501440633     t=     2595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42772 E=    -119.666230681798     steps=  102 RMS= 0.64964E-02 Markov E=    -121.458501440633     t=     2595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42773 E=    -121.237494058371     steps=   59 RMS= 0.78578E-02 Markov E=    -121.458501440633     t=     2595.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42774 E=    -119.378896987498     steps=   90 RMS= 0.76251E-02 Markov E=    -121.458501440633     t=     2595.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42775 E=    -118.390245650519     steps=   98 RMS= 0.68422E-02 Markov E=    -121.458501440633     t=     2595.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42776 E=    -120.961461411057     steps=  130 RMS= 0.75756E-02 Markov E=    -121.458501440633     t=     2595.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42777 E=    -121.458467750163     steps=   64 RMS= 0.47686E-02 Markov E=    -121.458501440633     t=     2595.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42778 E=    -120.572060136931     steps=   92 RMS= 0.70859E-02 Markov E=    -121.458467750163     t=     2595.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42779 E=    -121.457808521373     steps=   53 RMS= 0.76728E-02 Markov E=    -121.458467750163     t=     2595.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42780 E=    -121.458400360918     steps=  107 RMS= 0.56326E-02 Markov E=    -121.457808521373     t=     2595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42781 E=    -120.280885955803     steps=  112 RMS= 0.72944E-02 Markov E=    -121.458400360918     t=     2595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42782 E=    -120.029994395160     steps=   79 RMS= 0.65018E-02 Markov E=    -121.458400360918     t=     2595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42783 E=    -118.963619997564     steps=  113 RMS= 0.76311E-02 Markov E=    -121.458400360918     t=     2595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42784 E=    -119.075836468970     steps=  176 RMS= 0.67520E-02 Markov E=    -121.458400360918     t=     2595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42785 E=    -121.458503615520     steps=   87 RMS= 0.54018E-02 Markov E=    -121.458400360918     t=     2596.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42786 E=    -119.843754136330     steps=  114 RMS= 0.74828E-02 Markov E=    -121.458503615520     t=     2596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42787 E=    -120.766866745966     steps=   64 RMS= 0.35344E-02 Markov E=    -121.458503615520     t=     2596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42788 E=    -121.202718966616     steps=   62 RMS= 0.71716E-02 Markov E=    -121.458503615520     t=     2596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42789 E=    -121.456895180081     steps=   56 RMS= 0.76338E-02 Markov E=    -121.458503615520     t=     2596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42790 E=    -121.458000968211     steps=   89 RMS= 0.73816E-02 Markov E=    -121.456895180081     t=     2596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42791 E=    -120.063989677263     steps=  149 RMS= 0.64579E-02 Markov E=    -121.458000968211     t=     2596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42792 E=    -120.365141677387     steps=  162 RMS= 0.53057E-02 Markov E=    -121.458000968211     t=     2596.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42793 E=    -119.636795516398     steps=  154 RMS= 0.79242E-02 Markov E=    -121.458000968211     t=     2596.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42794 E=    -121.457910723930     steps=   68 RMS= 0.76506E-02 Markov E=    -121.458000968211     t=     2596.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42795 E=    -121.457997652943     steps=   65 RMS= 0.63573E-02 Markov E=    -121.457910723930     t=     2596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42796 E=    -121.403245314609     steps=  114 RMS= 0.58482E-02 Markov E=    -121.457997652943     t=     2596.6
guidesymopt> initial guidesym value for identity orientation=    -20.06146120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89089798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65924057     iterations=    10 aa     0.146725E-01    -1.06430        -1.69044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68493659     iterations=     7 aa     0.829636        0.509315       -0.325914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73503933     iterations=    14 aa    -0.331844        0.972099       -0.921871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23065572     iterations=    13 aa     0.306775        -1.58848        0.226327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33520110     iterations=     8 aa     -2.55529       -0.110094       -0.441122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11883604     iterations=     6 aa    -0.475000         2.09166        -2.05389    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89089798     iterations=    13 aa    -0.575537         2.40443         1.14792    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89089798     iterations=    23 aa      2.23856        0.292322       -0.632048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12685008     iterations=    10 aa     0.926742        -1.06574        0.880084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14418060     iterations=    12 aa     0.197309E-01     1.23805        0.393032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10249947     iterations=    13 aa    -0.611102        -1.62030       -0.117542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73503933     iterations=    12 aa    -0.734846        0.659175        0.124121E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66851959     iterations=     9 aa     -2.27692         1.16145        -1.42571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10830601     iterations=     8 aa     0.818666         1.04829         1.35688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28206764     iterations=    11 aa     -1.58298         1.39768         1.01466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34608628     iterations=     9 aa     -1.46738        0.451183        -1.56566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34608628     iterations=     8 aa      1.53078        0.945152       -0.137031    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89089798     iterations=    13 aa    -0.985140        0.949423        -2.62034    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89089798     iterations=    14 aa     0.879951         2.05237        0.521525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30857458     iterations=     9 aa    -0.809386        -2.68317         1.37475    
guidesymopt> BEST orientation guidesym value     -20.89089798     for aa     0.8799506620         2.052370769        0.5215250526     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4032453     RMS=    0.5848213174E-02
guidesymcheck> mean and sd:         0.4452843537        0.3499767390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9796031559        1.9796031559       -3.8131271694
guidesymcheck> mean and sd:         0.4271654972        0.3135118713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5598961383        3.5394992942       -3.8131271694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42797 E=    -119.066249572082     steps=  101 RMS= 0.78506E-02 Markov E=    -121.403245314609     t=     2596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42798 E=    -120.992166516519     steps=   60 RMS= 0.73649E-02 Markov E=    -121.403245314609     t=     2596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42799 E=    -120.007899411524     steps=  109 RMS= 0.69882E-02 Markov E=    -121.403245314609     t=     2596.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42800 E=    -120.311739695478     steps=   86 RMS= 0.63408E-02 Markov E=    -121.403245314609     t=     2596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42801 E=    -119.720536383201     steps=   67 RMS= 0.61521E-02 Markov E=    -121.403245314609     t=     2596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42802 E=    -120.829124456319     steps=  119 RMS= 0.79229E-02 Markov E=    -121.403245314609     t=     2597.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42803 E=    -121.429817413636     steps=   57 RMS= 0.76753E-02 Markov E=    -121.403245314609     t=     2597.0
guidesymopt> initial guidesym value for identity orientation=    -20.17203676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73781230    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76262313     iterations=    12 aa     -2.09637       -0.598885       -0.714053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26162229     iterations=     9 aa      1.44894         1.18740        0.514399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37457380     iterations=     9 aa     0.360463         1.49186       -0.425709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15172998     iterations=     7 aa     -1.44977         1.08452       -0.534692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46278992     iterations=    16 aa     -2.00491       -0.637757       -0.255187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93311267     iterations=    12 aa    -0.706905E-01     2.37614        0.946056    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93311267     iterations=     7 aa     0.409850        -1.12898         2.19048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86553813     iterations=    15 aa     -1.12477       -0.425801         1.99314    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93311267     iterations=    20 aa     -1.05736        0.185316        -1.62090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21041477     iterations=    13 aa    -0.628080         1.40092         1.14434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26581208     iterations=    11 aa     0.514237E-01    0.679918E-01    0.319811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37457380     iterations=    22 aa    -0.123550         1.51524        0.827335E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23644503     iterations=    13 aa     -2.03542        0.509471         1.52309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73781230     iterations=    12 aa    -0.698131         2.18517       -0.676088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73781230     iterations=    21 aa     0.433747         2.45457        -1.12634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39405168     iterations=    13 aa     0.713870        -2.72746        0.870695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86553813     iterations=     8 aa     -1.12268       -0.497906         2.08906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34909045     iterations=     8 aa    -0.204819E-01    -2.80235        0.106244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29465039     iterations=     6 aa      1.10719         1.53033       -0.824988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88995362     iterations=    12 aa      1.37173        -1.88673        0.705330    
guidesymopt> BEST orientation guidesym value     -20.93311267     for aa     0.4098502857        -1.128976253         2.190477481     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4298174     RMS=    0.7675266943E-02
guidesymcheck> mean and sd:         0.4257132478        0.3297980349 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8521951640        1.8521951640       -3.8008712814
guidesymcheck> mean and sd:         0.4472355938        0.3927167076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.5103297114        4.3625248753       -3.8008712814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42804 E=    -120.626114686823     steps=   82 RMS= 0.57178E-02 Markov E=    -121.429817413636     t=     2597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42805 E=    -120.226424392812     steps=   70 RMS= 0.72064E-02 Markov E=    -121.429817413636     t=     2597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42806 E=    -121.119487617827     steps=   87 RMS= 0.36386E-02 Markov E=    -121.429817413636     t=     2597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42807 E=    -120.106250723974     steps=  138 RMS= 0.77597E-02 Markov E=    -121.429817413636     t=     2597.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42808 E=    -120.273501080044     steps=  114 RMS= 0.78961E-02 Markov E=    -121.429817413636     t=     2597.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42809 E=    -120.464860581316     steps=  133 RMS= 0.55081E-02 Markov E=    -121.429817413636     t=     2597.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42810 E=    -121.430066364207     steps=  107 RMS= 0.75447E-02 Markov E=    -121.429817413636     t=     2597.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42811 E=    -120.369889676440     steps=   72 RMS= 0.62736E-02 Markov E=    -121.430066364207     t=     2597.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42812 E=    -121.069516449087     steps=   73 RMS= 0.71182E-02 Markov E=    -121.430066364207     t=     2597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42813 E=    -120.372130532106     steps=   95 RMS= 0.65344E-02 Markov E=    -121.430066364207     t=     2597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42814 E=    -120.191067678983     steps=  102 RMS= 0.63046E-02 Markov E=    -121.430066364207     t=     2597.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42815 E=    -120.610043901792     steps=  178 RMS= 0.46979E-02 Markov E=    -121.430066364207     t=     2597.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42816 E=    -121.430565261319     steps=   56 RMS= 0.72762E-02 Markov E=    -121.430066364207     t=     2597.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42817 E=    -120.872260753050     steps=   69 RMS= 0.64194E-02 Markov E=    -121.430565261319     t=     2597.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42818 E=    -120.747180048544     steps=   80 RMS= 0.74207E-02 Markov E=    -121.430565261319     t=     2597.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42819 E=    -120.086663192594     steps=  102 RMS= 0.78541E-02 Markov E=    -121.430565261319     t=     2598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42820 E=    -121.431202086962     steps=   66 RMS= 0.59764E-02 Markov E=    -121.430565261319     t=     2598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42821 E=    -119.845313999747     steps=   96 RMS= 0.69264E-02 Markov E=    -121.431202086962     t=     2598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42822 E=    -120.671994498412     steps=   68 RMS= 0.59133E-02 Markov E=    -121.431202086962     t=     2598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42823 E=    -121.430380685180     steps=   61 RMS= 0.66658E-02 Markov E=    -121.431202086962     t=     2598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42824 E=    -120.758269152116     steps=   71 RMS= 0.74235E-02 Markov E=    -121.430380685180     t=     2598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42825 E=    -120.374847734812     steps=   68 RMS= 0.65217E-02 Markov E=    -121.430380685180     t=     2598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42826 E=    -121.422512523979     steps=  113 RMS= 0.74006E-02 Markov E=    -121.430380685180     t=     2598.3
guidesymopt> initial guidesym value for identity orientation=    -20.20059711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74501516    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12727424     iterations=    12 aa    -0.989776         2.08731        -1.54480    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70411261     iterations=    10 aa     -1.41145         1.71955       -0.256373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70411261     iterations=    11 aa     -1.84041        -2.03464         1.36985    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07023400     iterations=    13 aa    -0.102972        -1.03400         1.39285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27339789     iterations=     9 aa     -1.54863        -2.63610        0.223282E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07023400     iterations=     8 aa     -1.06896        0.378455        -1.91999    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07023400     iterations=    16 aa      1.73313         1.34510       -0.595083E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82524257     iterations=    11 aa    -0.274811        -2.36783        -1.01588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16508523     iterations=     9 aa      1.09493       -0.879464       -0.652697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23382838     iterations=     8 aa    -0.303509         1.43733        0.821090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29701723     iterations=     7 aa     0.490544        -1.28422        0.658890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82524257     iterations=    19 aa     0.310309         1.13300        -1.99172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82524257     iterations=    12 aa      1.65243        -1.41364        0.366085E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35971880     iterations=     6 aa    -0.450762        -1.57826       -0.466559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63147870     iterations=     9 aa     -1.31903        -1.25743       -0.744179E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21870681     iterations=    10 aa     -1.07880        -1.20611         1.51615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82524257     iterations=     9 aa    -0.475094        0.861158       -0.601358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82524257     iterations=    13 aa      2.21685         1.26916         1.27721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23382838     iterations=    19 aa     -1.17254        -1.32180       -0.637002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82524257     iterations=    17 aa    -0.471388E-02     1.07808        -1.51015    
guidesymopt> BEST orientation guidesym value     -21.07023400     for aa    -0.1029718677        -1.034002783         1.392850289     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4225125     RMS=    0.7400648442E-02
guidesymcheck> mean and sd:         0.3954299375        0.2820806581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067330156        0.3028189756 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42827 E=    -120.194882240581     steps=   73 RMS= 0.67922E-02 Markov E=    -121.422512523979     t=     2598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42828 E=    -118.938200555179     steps=  109 RMS= 0.54298E-02 Markov E=    -121.422512523979     t=     2598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42829 E=    -120.347345828559     steps=   67 RMS= 0.53748E-02 Markov E=    -121.422512523979     t=     2598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42830 E=    -121.430785684097     steps=   60 RMS= 0.58517E-02 Markov E=    -121.422512523979     t=     2598.5
guidesymopt> initial guidesym value for identity orientation=    -20.21874399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70639028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37171648     iterations=    13 aa     0.734140E-01    0.716652         1.75222    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07573333     iterations=    11 aa      1.25475         1.81370        0.278659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68672091     iterations=    14 aa     -2.31595       -0.637589        0.932042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82904157     iterations=    11 aa    -0.372546        0.936299       -0.836632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32207971     iterations=     7 aa    -0.158425        0.337092         1.32425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82904157     iterations=    17 aa    -0.243479         1.00236        -1.09229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68710324     iterations=    18 aa      1.52459        -1.90680         1.55998    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07573333     iterations=    12 aa    -0.419457         2.40144         1.07248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82904157     iterations=    13 aa     -2.12626        -1.91613        -1.51049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82904157     iterations=    14 aa     -1.30093        -2.26465        -1.35357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57806510     iterations=    21 aa    -0.743342        0.667404        0.674361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22655508     iterations=     8 aa      1.36079        -1.15136       -0.909022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29325416     iterations=    15 aa     0.420559E-01    0.590736E-01    0.119728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02206757     iterations=     9 aa     0.363694       -0.292008         2.44583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14005230     iterations=    14 aa     -1.53718        0.912309       -0.368177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23176160     iterations=    11 aa     -1.57936        0.147518       -0.349655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61195893     iterations=     9 aa     -1.41392         1.31982         2.49476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40046060     iterations=     7 aa      1.89463       -0.628758         1.78772    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07573333     iterations=    19 aa    -0.247252         2.39159         1.01044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25149850     iterations=    14 aa     -1.17362        -1.30804       -0.659552    
guidesymopt> BEST orientation guidesym value     -21.07573333     for aa      1.254747525         1.813695931        0.2786586624     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4307857     RMS=    0.5851703370E-02
guidesymcheck> mean and sd:         0.4084615509        0.2982655850 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3981264629        0.2809774000 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42831 E=    -120.899443874232     steps=   55 RMS= 0.71460E-02 Markov E=    -121.430785684097     t=     2598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42832 E=    -121.430261223691     steps=   54 RMS= 0.72784E-02 Markov E=    -121.430785684097     t=     2598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42833 E=    -121.424052228285     steps=   78 RMS= 0.60577E-02 Markov E=    -121.430261223691     t=     2598.6
guidesymopt> initial guidesym value for identity orientation=    -20.20393748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67284194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65217681     iterations=    22 aa    -0.930117        -1.77794        0.243234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50930920     iterations=    11 aa     -1.17891        -2.94575         1.12214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11573270     iterations=     6 aa      1.90540        0.737378        -2.13969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24163185     iterations=    14 aa      1.24653        0.865006        -1.09681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66749923     iterations=     7 aa      1.01337        0.134795         1.39973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10003827     iterations=     7 aa    -0.503620        -2.45640         2.05667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65217681     iterations=    16 aa     -2.02745         1.75347        -1.72295    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06896402     iterations=    16 aa    -0.967771       -0.196651       -0.957633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24699260     iterations=     8 aa      1.07469         1.59747        -1.10014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23673512     iterations=     8 aa     0.790388        -1.81714        -1.91233    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27776580     iterations=     6 aa     0.624134E-01    0.335974        0.117634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03296233     iterations=    14 aa      1.69654        -1.06700        0.984768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56479843     iterations=    25 aa     0.726849        -2.04352       -0.166114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56479843     iterations=    11 aa      1.15332        0.779103        -2.60244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27776580     iterations=     8 aa     0.363091        0.155262        -1.82699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09574709     iterations=    12 aa     0.337398         1.50788         2.05428    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06896402     iterations=    10 aa     -1.01193       -0.616160E-01    -1.21277    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06896402     iterations=    11 aa    -0.444892       -0.858933        0.688167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34994668     iterations=     9 aa     0.653221        0.996813         2.31692    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21973590     iterations=    16 aa      1.97940        0.782183        0.499753E-01
guidesymopt> BEST orientation guidesym value     -21.06896402     for aa    -0.9677706746       -0.1966513959       -0.9576333900     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4240522     RMS=    0.6057702552E-02
guidesymcheck> mean and sd:         0.3984356488        0.2805892632 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4103454958        0.3025277004 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42834 E=    -121.018687048550     steps=   69 RMS= 0.60534E-02 Markov E=    -121.424052228285     t=     2598.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42835 E=    -119.741261471600     steps=  118 RMS= 0.62607E-02 Markov E=    -121.424052228285     t=     2598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42836 E=    -120.921560606054     steps=   65 RMS= 0.62307E-02 Markov E=    -121.424052228285     t=     2598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42837 E=    -119.895749905901     steps=  102 RMS= 0.79142E-02 Markov E=    -121.424052228285     t=     2598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42838 E=    -120.099158806284     steps=  167 RMS= 0.54243E-02 Markov E=    -121.424052228285     t=     2599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42839 E=    -121.209735667823     steps=   79 RMS= 0.74525E-02 Markov E=    -121.424052228285     t=     2599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42840 E=    -119.116709111064     steps=   88 RMS= 0.61975E-02 Markov E=    -121.424052228285     t=     2599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42841 E=    -120.533597534389     steps=   77 RMS= 0.72641E-02 Markov E=    -121.424052228285     t=     2599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42842 E=    -119.336208415790     steps=  113 RMS= 0.63149E-02 Markov E=    -121.424052228285     t=     2599.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42843 E=    -120.035742247681     steps=  100 RMS= 0.70070E-02 Markov E=    -121.424052228285     t=     2599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42844 E=    -120.483484008978     steps=   75 RMS= 0.75951E-02 Markov E=    -121.424052228285     t=     2599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42845 E=    -120.385712294936     steps=   85 RMS= 0.78617E-02 Markov E=    -121.424052228285     t=     2599.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42846 E=    -120.635835233250     steps=   64 RMS= 0.51112E-02 Markov E=    -121.424052228285     t=     2599.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42847 E=    -120.296166832142     steps=   91 RMS= 0.64542E-02 Markov E=    -121.424052228285     t=     2599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42848 E=    -121.421622013798     steps=   64 RMS= 0.75452E-02 Markov E=    -121.424052228285     t=     2599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42849 E=    -121.544765242909     steps=   98 RMS= 0.79863E-02 Markov E=    -121.421622013798     t=     2599.6
guidesymopt> initial guidesym value for identity orientation=    -20.09924205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75444135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28508995     iterations=     7 aa      1.79994        -2.25777        0.423962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10601764     iterations=     9 aa     0.265549         2.07053        -2.42707    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85815317     iterations=    27 aa     -1.05065        0.288626E-01     1.32397    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85815317     iterations=    15 aa     -1.06880       -0.484507E-01     1.45511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50857256     iterations=    18 aa      1.13667        0.449309E-01   -0.793856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53758497     iterations=    16 aa     0.266512         1.04416        -1.30407    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85815317     iterations=    22 aa      2.15939         1.47195         1.33959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77381861     iterations=    14 aa    -0.896793         2.07317       -0.558138    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85815317     iterations=    17 aa    -0.318000        0.954488       -0.915232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88933349     iterations=    13 aa     0.305462       -0.332486        0.516704    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86560249     iterations=    12 aa     0.130434        -1.05405         1.79119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28508995     iterations=     6 aa     0.446743        0.927370E-01    -2.22044    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86560249     iterations=    10 aa     0.268496        -1.07465         2.00861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85815317     iterations=     8 aa    -0.338115        -2.36639        -1.03032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77381861     iterations=    11 aa      2.34244         1.88686        -1.48687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10601764     iterations=     9 aa     -1.42194       -0.267336E-01    0.176711    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86560249     iterations=    17 aa    -0.945150        0.936676        -2.70801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77381861     iterations=    10 aa    -0.206757        -1.12460        -2.00095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11725366     iterations=     8 aa     -1.89294        0.481132         1.95894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08424341     iterations=    11 aa      2.23236        0.162139        -1.98833    
guidesymopt> BEST orientation guidesym value     -20.86560249     for aa     0.1304337417        -1.054051171         1.791188958     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5447652     RMS=    0.7986309364E-02
guidesymcheck> mean and sd:         0.4280695058        0.3131398707 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4414571555        0.3370227382 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42850 E=    -121.464681454528     steps=  111 RMS= 0.75168E-02 Markov E=    -121.544765242909     t=     2599.7
guidesymopt> initial guidesym value for identity orientation=    -19.85073366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52789609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47508534     iterations=     8 aa      1.08398        0.347697         1.77594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86673500     iterations=    11 aa     0.552313E-01    -1.86911       -0.400129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79182494     iterations=     8 aa     0.423966        -2.03240        -1.72713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85511866     iterations=    10 aa     0.737186         1.22215       -0.453160    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61528842     iterations=     8 aa     -1.11085       -0.495736         2.08998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08870129     iterations=     9 aa    -0.150178        0.169798         3.01349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86673500     iterations=     7 aa     0.176503        -1.85385       -0.309802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47508534     iterations=     8 aa      1.07313        0.153534         1.47641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52789609     iterations=    10 aa     -1.94757       -0.645818       -0.742758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88853515     iterations=    13 aa     0.487320         1.11645        -2.85601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98527452     iterations=    16 aa     0.489831        -1.09654         1.47150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47508534     iterations=    16 aa     -1.28883        -2.67508         1.54091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92136250     iterations=     9 aa      1.68429        0.756683        -1.77371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19277358     iterations=     9 aa     -2.26696        -1.86207        -1.11829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79182494     iterations=    18 aa     -1.00794         1.19316        -1.19205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06181230     iterations=     8 aa     0.465995         2.23128       -0.796035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08870129     iterations=    11 aa     -2.96057        0.770549       -0.197953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08870129     iterations=     7 aa     -3.03028        0.228085       -0.172811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29142964     iterations=    11 aa    -0.305810        -2.18350         1.13820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47508534     iterations=    11 aa      1.05478        0.676005         2.22703    
guidesymopt> BEST orientation guidesym value     -20.61528842     for aa     -1.110848485       -0.4957357828         2.089984883     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4646815     RMS=    0.7516769713E-02
guidesymcheck> mean and sd:         0.4353074112        0.3301862967 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.4271771727        1.4271771727       -3.3590775494
      26        1.9714607380        1.9714607380       -3.7871175147
guidesymcheck> suggest replacing atom       26 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42851 E=     -121.4648222089 steps=   46 RMS= 0.73164E-02                               t=     2599.7
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42852 E=     -120.5929781280 steps=   36 RMS= 0.64802E-02                               t=     2599.7
guidesymcheck> mean and sd:         0.4092559862        0.2615890862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.2437447352        3.2152054733       -3.5183341283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42853 E=    -120.723079796638     steps=   86 RMS= 0.68327E-02 Markov E=    -121.464681454528     t=     2599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42854 E=    -119.491328942673     steps=  135 RMS= 0.72871E-02 Markov E=    -121.464681454528     t=     2599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42855 E=    -121.187821728852     steps=   54 RMS= 0.61695E-02 Markov E=    -121.464681454528     t=     2599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42856 E=    -120.060368741530     steps=  169 RMS= 0.74756E-02 Markov E=    -121.464681454528     t=     2600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42857 E=    -120.301446660507     steps=   74 RMS= 0.78088E-02 Markov E=    -121.464681454528     t=     2600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42858 E=    -120.032043288836     steps=   89 RMS= 0.58530E-02 Markov E=    -121.464681454528     t=     2600.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42859 E=    -120.217823168108     steps=  111 RMS= 0.65568E-02 Markov E=    -121.464681454528     t=     2600.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42860 E=    -120.484322243035     steps=   70 RMS= 0.63558E-02 Markov E=    -121.464681454528     t=     2600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42861 E=    -120.690113685630     steps=   86 RMS= 0.77099E-02 Markov E=    -121.464681454528     t=     2600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42862 E=    -119.566623052231     steps=   95 RMS= 0.77082E-02 Markov E=    -121.464681454528     t=     2600.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42863 E=    -120.119412378580     steps=   60 RMS= 0.76954E-02 Markov E=    -121.464681454528     t=     2600.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42864 E=    -119.528887087287     steps=  102 RMS= 0.77151E-02 Markov E=    -121.464681454528     t=     2600.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42865 E=    -120.807652364210     steps=  102 RMS= 0.79463E-02 Markov E=    -121.464681454528     t=     2600.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42866 E=    -120.885885716729     steps=   60 RMS= 0.78951E-02 Markov E=    -121.464681454528     t=     2600.5
guidesymopt> initial guidesym value for identity orientation=    -19.87554505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13380645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08295785     iterations=    19 aa      1.63499        0.868957E-01   -0.487288E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03395581     iterations=    16 aa    -0.373438E-01   -0.279554         1.72577    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22650774     iterations=     8 aa     -1.14700         1.25428         1.11710    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71474521     iterations=    16 aa     0.606865         1.13481        -2.32415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67985861     iterations=    11 aa      1.66621        -2.51921        -1.39084    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71474521     iterations=    11 aa    -0.633324        0.748780       -0.187651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12207594     iterations=    15 aa     -2.52935        -1.40724        0.271799E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66594446     iterations=    23 aa     -2.05120         1.88163        -1.62099    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71474521     iterations=     9 aa     -1.22446        -2.26047        -1.32007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66594446     iterations=    12 aa      3.08739       -0.691615         1.66981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77407663     iterations=     9 aa     0.437689        0.219564        -1.75001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66594446     iterations=     9 aa     0.992507        0.461339       -0.852295    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85164237     iterations=     9 aa     0.333711       -0.964221        -1.10191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71474521     iterations=    13 aa    -0.322641        -2.34779        -1.02026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71474521     iterations=    15 aa     -1.09940       -0.120611         1.59441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67985861     iterations=    12 aa      1.82345         1.34598       -0.175687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25206774     iterations=    10 aa     -1.15526        0.122229E-01     2.03851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71474521     iterations=    13 aa    -0.894342        0.434539        0.576976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71474521     iterations=     9 aa     -1.11894       -0.281433         1.83725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67985861     iterations=     8 aa     -1.01627        0.206618        -1.85268    
guidesymopt> BEST orientation guidesym value     -20.85164237     for aa     0.3337111767       -0.9642207786        -1.101906697     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8858857     RMS=    0.7895075099E-02
guidesymcheck> mean and sd:         0.4305967887        0.3677303053 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6401484970        1.6401484970       -3.5007856685
guidesymcheck> mean and sd:         0.4469484503        0.4218872756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.3643406189        3.6843881211       -3.5802764607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42867 E=    -119.004795485324     steps=  145 RMS= 0.78302E-02 Markov E=    -120.885885716729     t=     2600.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42868 E=    -120.249300918456     steps=   63 RMS= 0.73666E-02 Markov E=    -120.885885716729     t=     2600.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42869 E=    -120.699094874786     steps=  146 RMS= 0.61883E-02 Markov E=    -120.885885716729     t=     2600.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42870 E=    -119.094476265774     steps=  102 RMS= 0.70962E-02 Markov E=    -120.885885716729     t=     2600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42871 E=    -119.601038505368     steps=  146 RMS= 0.65434E-02 Markov E=    -120.885885716729     t=     2600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42872 E=    -119.728674283861     steps=   83 RMS= 0.77923E-02 Markov E=    -120.885885716729     t=     2600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42873 E=    -118.838806956481     steps=  104 RMS= 0.72701E-02 Markov E=    -120.885885716729     t=     2601.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42874 E=    -121.149252332587     steps=   75 RMS= 0.65098E-02 Markov E=    -120.885885716729     t=     2601.0
guidesymopt> initial guidesym value for identity orientation=    -20.12882434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44586444    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67805074     iterations=    10 aa    -0.923433        0.505918         1.15970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26750644     iterations=     9 aa      2.78104         1.88996        0.465684    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89617149     iterations=    15 aa     0.366350        -2.20430       -0.718456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16716136     iterations=    20 aa    -0.876771        -1.28118        0.928242    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67805074     iterations=    20 aa     -1.29581       -0.260959         2.38583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22892373     iterations=    17 aa    -0.705270        0.420709       -0.243407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17062571     iterations=    11 aa      1.51791        0.637398        -1.45304    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93744666     iterations=    14 aa     0.447500       -0.857614       -0.795200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67805074     iterations=    11 aa      2.03419       -0.987969        0.770080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23018364     iterations=     7 aa    -0.364817E-01     1.50441        0.762942E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93744666     iterations=     9 aa     0.903640         1.04231         2.71313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80552989     iterations=    14 aa     -2.16758        0.744446E-01    -1.17937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41157867     iterations=    18 aa      1.58401         1.61787        0.581906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09779264     iterations=     8 aa    -0.850514        0.826081         1.91346    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93744666     iterations=    10 aa      1.03813        0.423579         1.91213    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93744666     iterations=    11 aa     0.486137         2.44179        -1.13100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97620517     iterations=     7 aa     0.719951         1.23052         1.59618    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93744666     iterations=    15 aa    -0.245657        -1.12750        -2.05178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35203322     iterations=    11 aa     -1.43245       -0.376130        0.405008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89617149     iterations=    15 aa      2.29819        0.834255         1.20270    
guidesymopt> BEST orientation guidesym value     -20.93744666     for aa    -0.2456571723        -1.127496855        -2.051784304     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1492523     RMS=    0.6509831885E-02
guidesymcheck> mean and sd:         0.4028996389        0.2998138548 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.3063873419        1.3063873419       -3.6923794549
guidesymcheck> mean and sd:         0.4498466206        0.4021639511 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.3146372352        3.5721045797       -3.8001476208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42875 E=    -119.872116891859     steps=  139 RMS= 0.79044E-02 Markov E=    -121.149252332587     t=     2601.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42876 E=    -119.910271910000     steps=  103 RMS= 0.46283E-02 Markov E=    -121.149252332587     t=     2601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42877 E=    -120.359834364174     steps=   71 RMS= 0.61021E-02 Markov E=    -121.149252332587     t=     2601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42878 E=    -118.614590746670     steps=  117 RMS= 0.64619E-02 Markov E=    -121.149252332587     t=     2601.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42879 E=    -119.867617796741     steps=  163 RMS= 0.78519E-02 Markov E=    -121.149252332587     t=     2601.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42880 E=    -120.565023741275     steps=   83 RMS= 0.73403E-02 Markov E=    -121.149252332587     t=     2601.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42881 E=    -121.149439663457     steps=   69 RMS= 0.71060E-02 Markov E=    -121.149252332587     t=     2601.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42882 E=    -119.229650011276     steps=  137 RMS= 0.64975E-02 Markov E=    -121.149439663457     t=     2601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42883 E=    -119.994987520665     steps=  111 RMS= 0.68999E-02 Markov E=    -121.149439663457     t=     2601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42884 E=    -119.666424751404     steps=  116 RMS= 0.67010E-02 Markov E=    -121.149439663457     t=     2601.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42885 E=    -118.924050204691     steps=   83 RMS= 0.72228E-02 Markov E=    -121.149439663457     t=     2601.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42886 E=    -119.495760111689     steps=   97 RMS= 0.71603E-02 Markov E=    -121.149439663457     t=     2601.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42887 E=    -119.512147688964     steps=  102 RMS= 0.58129E-02 Markov E=    -121.149439663457     t=     2601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42888 E=    -119.731414677208     steps=  103 RMS= 0.79491E-02 Markov E=    -121.149439663457     t=     2601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42889 E=    -121.149720551215     steps=   86 RMS= 0.57676E-02 Markov E=    -121.149439663457     t=     2602.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42890 E=    -121.148523675575     steps=   55 RMS= 0.70761E-02 Markov E=    -121.149720551215     t=     2602.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42891 E=    -121.115918108564     steps=   72 RMS= 0.52462E-02 Markov E=    -121.148523675575     t=     2602.1
guidesymopt> initial guidesym value for identity orientation=    -20.16705410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34142297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42097334     iterations=    13 aa     0.220592E-01    0.778188       -0.804737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28402740     iterations=    15 aa    -0.414848        -1.20057         1.67811    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01780934     iterations=    15 aa      2.22180       -0.326892        0.742993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42444284     iterations=    10 aa     0.346415         2.24154       -0.748299    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08078753     iterations=    18 aa     0.865398         1.14739         2.86891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01780934     iterations=    11 aa     0.985197         1.06881        -2.67257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70812870     iterations=    14 aa     -1.03500        -1.65434        0.139607    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08078753     iterations=    11 aa    -0.690380E-01     2.38133       -0.902268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01780934     iterations=    21 aa     -1.00573        0.269666        0.984620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63881507     iterations=    17 aa      1.23086       -0.698636        -1.88638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01780934     iterations=    16 aa     -2.04639        -1.88488        -1.51032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01780934     iterations=    17 aa      1.94224       -0.973264        0.389727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62843673     iterations=    32 aa      2.28681        -1.32791        -1.19092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23151731     iterations=     9 aa    -0.417462        0.129823         2.28131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63881507     iterations=    10 aa     0.758909        -1.76403        -2.83819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42281762     iterations=    16 aa      1.35585        -2.79794        0.395455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26849205     iterations=    17 aa     -1.46601       -0.191977        0.160188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15210507     iterations=     7 aa      1.14843        -1.55262         1.38938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01780934     iterations=    18 aa    -0.439227        0.910550       -0.585860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26849205     iterations=    15 aa    -0.840821        -1.49656         1.61488    
guidesymopt> BEST orientation guidesym value     -21.08078753     for aa     0.8653984929         1.147387882         2.868906108     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1159181     RMS=    0.5246221659E-02
guidesymcheck> mean and sd:         0.4038125400        0.3146566144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5664068335        1.5664068335       -3.7013152901
guidesymcheck> mean and sd:         0.4304731163        0.4066495338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.7193895496        3.9191459199       -3.8239504400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42892 E=    -121.062413078641     steps=  113 RMS= 0.74023E-02 Markov E=    -121.115918108564     t=     2602.2
guidesymopt> initial guidesym value for identity orientation=    -20.25633310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64997664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64997664     iterations=     5 aa     0.330610         1.16629         1.28112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14248950     iterations=     7 aa      1.64668        0.666513        -1.69276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15540991     iterations=     8 aa     0.351757         1.36198        0.112243    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70409952     iterations=    12 aa     0.159511        -2.24307       -0.736739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59307452     iterations=    15 aa      2.21180        -2.00818        -1.35665    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81175819     iterations=    15 aa      1.03328        0.263220E-01     1.32166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15540991     iterations=     9 aa     0.926043         1.09660       -0.629766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15342056     iterations=    12 aa     0.259786         1.35166       -0.888417E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36063133     iterations=     8 aa    -0.107940        -2.69453        0.789413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70409952     iterations=    14 aa      1.96783       -0.953771        0.456826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55542939     iterations=    11 aa      1.36997       -0.332122        -1.94469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63403605     iterations=    13 aa      1.84038         1.26178       -0.192639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70409952     iterations=    13 aa     -1.09124        0.645232E-01     1.43614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70409952     iterations=     9 aa    -0.580212        0.804875       -0.179482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07448617     iterations=     8 aa     0.913912        -1.21860         1.20040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07448617     iterations=     8 aa    -0.578556        -1.30859       -0.538178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36063133     iterations=     7 aa     0.687176       -0.328283        -1.80875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13896057     iterations=    11 aa     0.768513        -1.79105        -1.42190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09220556     iterations=    10 aa    -0.844924        -1.24437         1.46411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70409952     iterations=    12 aa     0.891996         1.05580        -2.53063    
guidesymopt> BEST orientation guidesym value     -20.81175819     for aa      1.033278756        0.2632197818E-01     1.321659552     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0624131     RMS=    0.7402337978E-02
guidesymcheck> mean and sd:         0.4330376959        0.3331771569 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6958564664        1.6958564664       -3.7421931434
guidesymcheck> mean and sd:         0.4584513723        0.3883988839 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.6262854279        2.7373098902       -3.6857064136
      10        1.7962717987        2.9771986878       -3.5857968280
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42893 E=     -120.4730112855 steps=   77 RMS= 0.60491E-02                               t=     2602.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      42894 E=     -121.6573682114 steps=  120 RMS= 0.61466E-02                               t=     2602.3
guidesymcheck> new minimum improves the energy from     -121.0624131     to     -121.6573682    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42895 E=    -121.658136396637     steps=   95 RMS= 0.43295E-02 Markov E=    -121.657368211406     t=     2602.4
guidesymopt> initial guidesym value for identity orientation=    -20.11455465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31528140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31339134     iterations=    21 aa    -0.983656         1.28884        -1.58166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24782471     iterations=    12 aa     0.137527         1.15225        0.279287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21894350     iterations=     8 aa     0.498339         1.90145        0.728198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91269730     iterations=    11 aa     -1.77970        0.753694       -0.793909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26320176     iterations=     9 aa     -1.52928        0.634363        -2.24450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27938149     iterations=     8 aa      1.57468        -1.02747         1.51114    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79880650     iterations=    14 aa      1.54377        -1.49020       -0.186428E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98839115     iterations=     7 aa    -0.354506        -1.26231         1.74495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14861872     iterations=     9 aa    -0.144854       -0.190471        0.314010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26320176     iterations=     8 aa    -0.764747       -0.987187       -0.833319E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21894350     iterations=    14 aa      1.94387        -1.41407        -1.69973    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80790469     iterations=    10 aa    -0.109270        -1.18192        -1.87659    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80790469     iterations=     8 aa    -0.117906E-01    -1.15551        -1.73299    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80790469     iterations=    17 aa     -2.19441       -0.970173         1.12820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79880650     iterations=    12 aa     0.517970        -2.16290       -0.666694    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80790469     iterations=    11 aa     -2.25306       -0.230462        0.819197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59652251     iterations=     7 aa     -2.05101        0.264766       -0.867815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79880650     iterations=    14 aa      1.99804       -0.854618        0.402458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21894350     iterations=    11 aa     -1.41310        0.359879        -1.73324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79880650     iterations=    18 aa      1.10107        -1.86308       -0.331113    
guidesymopt> BEST orientation guidesym value     -20.80790469     for aa    -0.1179055246E-01    -1.155509402        -1.732985568     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6581364     RMS=    0.4329509276E-02
guidesymcheck> mean and sd:         0.4769547722        0.4154482181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1727649478        2.1727649478       -3.7236233165
guidesymcheck> mean and sd:         0.4530014248        0.4289488919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.7198220133        4.8925869611       -3.7236233165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42896 E=    -121.657831458471     steps=   56 RMS= 0.66184E-02 Markov E=    -121.658136396637     t=     2602.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42897 E=    -120.203918142020     steps=   72 RMS= 0.67451E-02 Markov E=    -121.657831458471     t=     2602.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42898 E=    -121.657286674529     steps=   57 RMS= 0.65676E-02 Markov E=    -121.657831458471     t=     2602.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42899 E=    -121.634383861792     steps=   67 RMS= 0.76387E-02 Markov E=    -121.657286674529     t=     2602.5
guidesymopt> initial guidesym value for identity orientation=    -19.94341513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47182989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42711676     iterations=    11 aa     0.935323        0.801960        -2.65036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05272126     iterations=     8 aa     0.898196       -0.465564         1.08039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13200867     iterations=     8 aa     0.200792        -1.61691        0.186823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16713146     iterations=    23 aa     0.309836         2.18941         1.85562    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62827755     iterations=    14 aa     0.505958       -0.884302       -0.787769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05272126     iterations=     8 aa     -1.51017         1.59699        0.285535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13200867     iterations=    14 aa      1.82516        0.560241        -1.93022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40233153     iterations=    14 aa     -1.49824        -1.32304       -0.267300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47182989     iterations=    10 aa    -0.794756       -0.442464       -0.517374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38542815     iterations=    11 aa     -1.02828        0.539874        -2.72401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33279478     iterations=     8 aa    -0.526551       -0.441805       -0.386316    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63828852     iterations=    11 aa    -0.460726        -2.33670        -1.12035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02357949     iterations=    20 aa     -2.09936        0.167646         1.71420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13200867     iterations=    10 aa     -2.24421       -0.207124         2.37234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05272126     iterations=     8 aa      1.23918        0.352678         2.41680    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63828852     iterations=    13 aa     0.977319E-01     1.14572        -1.64895    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63828852     iterations=    13 aa      1.36821        -1.64241       -0.155703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02357949     iterations=    12 aa     0.544451         1.70739       -0.817953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40233153     iterations=     9 aa     -1.90689       -0.774707       -0.693201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42579080     iterations=    20 aa     0.932335       -0.826970        -2.55837    
guidesymopt> BEST orientation guidesym value     -20.63828852     for aa    -0.4607262803        -2.336699298        -1.120348963     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6343839     RMS=    0.7638672717E-02
guidesymcheck> mean and sd:         0.4204926816        0.2867836743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4603563210        1.4603563210       -3.6778305211
guidesymcheck> mean and sd:         0.4578552946        0.3741544510 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2393036087        3.6996599297       -3.6778305211
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42900 E=    -121.625561132038     steps=   80 RMS= 0.68689E-02 Markov E=    -121.634383861792     t=     2602.6
guidesymopt> initial guidesym value for identity orientation=    -19.95854352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55128178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02669226     iterations=     8 aa     -1.27293         1.12518        -2.40203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02699772     iterations=    14 aa     0.370246        -1.29476        0.593780    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73690794     iterations=    18 aa    -0.852678        0.530224        0.352962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07629088     iterations=    15 aa     -2.04352       -0.472426        -1.68644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68313256     iterations=    10 aa     -2.19545       -0.963155         1.12484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08561906     iterations=    10 aa     0.464142       -0.376074        -1.00538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02669226     iterations=     7 aa      2.06896       -0.198371        -1.06741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85785346     iterations=    15 aa     -1.33328       -0.262725        -2.46929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42917607     iterations=    12 aa     -1.44034        -1.34838        0.278100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16826076     iterations=    10 aa      2.16110        -1.08560         1.59392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08364922     iterations=    12 aa     -1.66985        -1.88980        0.281352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68313256     iterations=     7 aa     -1.90731        -1.77019         1.39093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15781645     iterations=    11 aa      1.84687         2.25404        0.161285E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51568963     iterations=    12 aa     -2.21762        0.127466        -1.20059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15781645     iterations=     8 aa     0.270873E-01   -0.255433         1.67295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15781645     iterations=    10 aa     0.132240       -0.261789         2.39226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93988563     iterations=     8 aa     0.386058         1.54639       -0.823242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97908338     iterations=     7 aa     0.828781         1.68609         2.09551    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73690794     iterations=    16 aa      2.28465        0.829368         1.17940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74954818     iterations=     8 aa     0.450212        -1.07611        -2.53173    
guidesymopt> BEST orientation guidesym value     -20.73690794     for aa      2.284653119        0.8293675880         1.179397064     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6255611     RMS=    0.6868937912E-02
guidesymcheck> mean and sd:         0.4105241960        0.2888557008 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4462999973        1.4462999973       -3.6821176508
guidesymcheck> mean and sd:         0.4429746914        0.3605763277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1591363463        3.6054363436       -3.6821176508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42901 E=    -120.353996962174     steps=   94 RMS= 0.66617E-02 Markov E=    -121.625561132038     t=     2602.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42902 E=    -120.567291028431     steps=   88 RMS= 0.59073E-02 Markov E=    -121.625561132038     t=     2602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42903 E=    -120.157423197528     steps=   69 RMS= 0.48229E-02 Markov E=    -121.625561132038     t=     2602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42904 E=    -120.432988239746     steps=  137 RMS= 0.78857E-02 Markov E=    -121.625561132038     t=     2602.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42905 E=    -121.625889208030     steps=   90 RMS= 0.50863E-02 Markov E=    -121.625561132038     t=     2602.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42906 E=    -121.622153429141     steps=   74 RMS= 0.65627E-02 Markov E=    -121.625889208030     t=     2603.0
guidesymopt> initial guidesym value for identity orientation=    -20.12346945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89267319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18382695     iterations=     7 aa    -0.984784         1.59454        -1.09044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89267319     iterations=    11 aa      2.42706       -0.713671        -1.07446    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29945831     iterations=    11 aa     0.205578        -1.25833       -0.962743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80843576     iterations=    11 aa      2.19729       -0.330359        0.685582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80843576     iterations=    16 aa     -1.66217        -2.11374        -1.46789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80485569     iterations=    24 aa    -0.406732         2.22429       -0.863340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45180859     iterations=    13 aa     -1.29894        -2.22733        -1.07124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34049238     iterations=    13 aa     0.406178         1.47722       -0.413053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62144673     iterations=    15 aa     -1.02919         1.18347         2.31433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11822404     iterations=     8 aa      1.58126         2.45167       -0.216412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80843576     iterations=    14 aa    -0.600238        0.809151       -0.338166    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89267319     iterations=    11 aa     0.424983        -1.02033         2.11829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18001155     iterations=     7 aa    -0.559881         1.77698        0.523788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06153137     iterations=     7 aa     -2.00159        0.270398        -1.86217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38071621     iterations=     9 aa     -1.26491        0.974349        -1.17806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94998596     iterations=     8 aa     0.861965        0.537415         1.04733    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89267319     iterations=    14 aa     0.440052E-01     2.37435        0.761983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29945831     iterations=    14 aa      1.36212         1.14929         2.55648    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89267319     iterations=    13 aa      1.34597         1.80935        0.125974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80485569     iterations=    22 aa     0.944523       -0.393477        0.433459    
guidesymopt> BEST orientation guidesym value     -20.89267319     for aa      2.140978705        0.8291344584       -0.4703246362     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6221534     RMS=    0.6562652160E-02
guidesymcheck> mean and sd:         0.4134117797        0.2788094334 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4021438908        0.2651595188 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42907 E=    -120.814910306275     steps=  109 RMS= 0.77518E-02 Markov E=    -121.622153429141     t=     2603.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42908 E=    -120.601023150971     steps=   72 RMS= 0.72313E-02 Markov E=    -121.622153429141     t=     2603.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42909 E=    -121.657977184763     steps=   93 RMS= 0.40441E-02 Markov E=    -121.622153429141     t=     2603.2
guidesymopt> initial guidesym value for identity orientation=    -20.09528424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00378979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42062468     iterations=    14 aa      2.54459        0.241353        0.972118    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00378979     iterations=    22 aa     -1.03298        0.396391        -2.19875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42062468     iterations=     9 aa    -0.292745        -2.41589       -0.722443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75682088     iterations=    13 aa      1.67446         2.33572         1.53276    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00378979     iterations=    11 aa    -0.211358       -0.887275        0.951228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28604377     iterations=    10 aa    -0.382955        -1.67158       -0.195273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49881038     iterations=    17 aa     -2.02359         1.75541        -1.29814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42062468     iterations=     7 aa    -0.567166        -2.40715       -0.818391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42062468     iterations=    13 aa     -2.25816        -1.73851        -1.25244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14350285     iterations=     7 aa      1.41640       -0.663220         1.99193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58505799     iterations=     8 aa     -2.03907       -0.132665       -0.623394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15424562     iterations=     7 aa     -1.36945        0.987562       -0.148514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40438338     iterations=    12 aa      2.09824       -0.283169         2.00688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77111248     iterations=    16 aa     0.572992       -0.886270       -0.643305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32168909     iterations=    10 aa      1.38868         1.06710        0.874705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99079360     iterations=     9 aa    -0.292166        -2.21201         1.68507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77111248     iterations=     8 aa    -0.314268        -1.25159        -2.09095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49881038     iterations=    14 aa     0.720457        0.566289       -0.552640E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42062468     iterations=     6 aa     0.270122        0.908650        -1.70115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32168909     iterations=    12 aa    -0.556930         1.82285        -2.05748    
guidesymopt> BEST orientation guidesym value     -21.00378979     for aa    -0.2113576580       -0.8872750823        0.9512277873     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6579772     RMS=    0.4044128175E-02
guidesymcheck> mean and sd:         0.3749887947        0.2714981705 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.2257651262        1.2257651262       -3.0398392210
guidesymcheck> mean and sd:         0.3857247747        0.2778850925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42910 E=    -121.657757930746     steps=   65 RMS= 0.59869E-02 Markov E=    -121.657977184763     t=     2603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42911 E=    -120.241124526185     steps=   96 RMS= 0.50258E-02 Markov E=    -121.657757930746     t=     2603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42912 E=    -121.318646447238     steps=  100 RMS= 0.72209E-02 Markov E=    -121.657757930746     t=     2603.4
guidesymopt> initial guidesym value for identity orientation=    -20.13488733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99849434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16295148     iterations=     9 aa     -1.17290        0.246565        0.219982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46317430     iterations=    11 aa     0.725483         1.81950         1.61258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83064831     iterations=    17 aa     -2.38853        -1.72287        -1.54915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06708936     iterations=    12 aa    -0.981203E-02    0.999415        0.433828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26917748     iterations=     9 aa     0.635529        0.676114E-01   -0.618698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03722668     iterations=     8 aa    -0.446955        0.389129         2.11316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44170767     iterations=    12 aa     0.204402E-01    0.142812         1.84723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94895563     iterations=    11 aa    -0.211040       -0.731804       -0.712996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13526041     iterations=    18 aa     0.295959        0.546396        -2.61708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74633857     iterations=    17 aa    -0.610326        -1.89222        0.455411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83064831     iterations=     8 aa     -1.66580        -2.12609        -1.44394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81912547     iterations=    15 aa     0.103192        -1.14813        -1.49612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33235050     iterations=    14 aa    -0.214251         1.86835        -1.36236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24539521     iterations=     6 aa     0.131402        -1.40784         1.63380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83064831     iterations=    19 aa    -0.472961        0.883092       -0.606804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08993202     iterations=    12 aa     0.548395        0.384055         1.59602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34952895     iterations=     5 aa    -0.813957         2.08131       -0.161864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81912547     iterations=    18 aa     0.715965         2.36024        -1.31501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05423124     iterations=    15 aa    -0.556672         1.25330        -1.05541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83064831     iterations=    13 aa    -0.275147        0.995869        -1.01172    
guidesymopt> BEST orientation guidesym value     -20.99849434     for aa     0.8075212819         2.131569528        0.3846620679     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3186464     RMS=    0.7220907869E-02
guidesymcheck> mean and sd:         0.4081513307        0.2949230395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3541594278        1.3541594278       -3.3689133633
guidesymcheck> mean and sd:         0.3952525495        0.2664112194 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42913 E=    -120.689455321598     steps=   68 RMS= 0.74884E-02 Markov E=    -121.318646447238     t=     2603.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42914 E=    -120.860424171534     steps=  104 RMS= 0.69726E-02 Markov E=    -121.318646447238     t=     2603.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42915 E=    -121.657307579843     steps=   70 RMS= 0.69584E-02 Markov E=    -121.318646447238     t=     2603.5
guidesymopt> initial guidesym value for identity orientation=    -20.08909588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73658010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34156419     iterations=     8 aa      2.15474       -0.920560        0.181572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06244649     iterations=     8 aa     -1.32760         1.24342       -0.781419    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99993875     iterations=    12 aa      2.45363       -0.320740       -0.953474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41670236     iterations=     8 aa     0.197685        0.906776        -1.57193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73658010     iterations=    16 aa     -1.31428         1.68253       -0.313751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73675838     iterations=    22 aa     -2.26513        -1.80916        -1.54699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24858563     iterations=    22 aa    -0.167825        -1.31747        -1.51002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41670236     iterations=     9 aa     0.595091        -2.26619       -0.370145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73658010     iterations=    15 aa      1.00961       -0.272335        0.689882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62795295     iterations=    21 aa     0.223776         1.19486        0.827624    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34156419     iterations=     9 aa      2.42305        0.162764        0.629288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09798085     iterations=    15 aa    -0.474991        -1.75949         2.69627    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99993875     iterations=     8 aa    -0.112280       -0.925571         1.14903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00633495     iterations=    15 aa    -0.367280        -2.16385        -1.70224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62795295     iterations=    12 aa     0.102557E-01     1.25290         1.13469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32146468     iterations=    15 aa      1.44486        0.966933        0.777167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20167748     iterations=    11 aa     -1.76940        0.786846         1.25233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37264516     iterations=    15 aa     0.701837        -3.16640       -0.283937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62795295     iterations=    10 aa     0.664077        0.970666        0.987672E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00633495     iterations=     9 aa      1.57975       -0.820883       -0.278654E-01
guidesymopt> BEST orientation guidesym value     -20.99993875     for aa      2.453631150       -0.3207400533       -0.9534737104     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6573076     RMS=    0.6958408795E-02
guidesymcheck> mean and sd:         0.3847380211        0.2862613379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.2835309826        1.2835309826       -3.4587673954
guidesymcheck> mean and sd:         0.3768233786        0.2733755062 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42916 E=    -121.712014974517     steps=   70 RMS= 0.65256E-02 Markov E=    -121.657307579843     t=     2603.6
guidesymopt> initial guidesym value for identity orientation=    -20.10110277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23904286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13896661     iterations=    12 aa     -1.96988        0.586257         1.39996    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75095972     iterations=     8 aa     0.107804       -0.951354         1.49586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47275174     iterations=    15 aa      1.06558        -2.02913         1.43733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20529657     iterations=    11 aa    -0.626446        -1.14285       -0.767746    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75095972     iterations=     9 aa     -1.03768         2.33734         1.05358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07761159     iterations=     6 aa     0.340251       -0.356225         2.24725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00080378     iterations=     8 aa      1.61475        -1.29203       -0.982331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49489299     iterations=     9 aa     0.995438        0.638504        0.565661E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94928424     iterations=    14 aa     -2.54132        0.334657       -0.440651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11967729     iterations=    11 aa     -1.13002         1.06800        -2.13935    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26885575     iterations=     8 aa    -0.476397        -1.75524         1.89904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02687711     iterations=     6 aa    -0.790928       -0.913145         2.27434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49489299     iterations=    16 aa    -0.202487        -2.16308         1.17715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49489299     iterations=     8 aa      1.16602        -2.26911         1.70920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11967729     iterations=    12 aa      1.98624       -0.667896        -1.07637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58225919     iterations=    15 aa      1.02194         1.02990         2.51908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66671171     iterations=    21 aa      1.27809         1.01000        -2.99383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66671171     iterations=     9 aa     -1.12615       -0.419173         1.99783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47275174     iterations=    13 aa      1.41765       -0.635659        -2.20324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58225919     iterations=    13 aa     -1.93823        0.850885        0.278598    
guidesymopt> BEST orientation guidesym value     -20.75095972     for aa     -1.037684534         2.337335069         1.053580699     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7120150     RMS=    0.6525620855E-02
guidesymcheck> mean and sd:         0.4491526019        0.3775264132 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3871560573        2.3871560573       -3.9039986058
guidesymcheck> mean and sd:         0.4324589737        0.3768720756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.4884592073        4.8756152645       -3.9039986058
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42917 E=    -119.400853613347     steps=  124 RMS= 0.73837E-02 Markov E=    -121.712014974517     t=     2603.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42918 E=    -121.164601810523     steps=   63 RMS= 0.63295E-02 Markov E=    -121.712014974517     t=     2603.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42919 E=    -119.160578515176     steps=  136 RMS= 0.61287E-02 Markov E=    -121.712014974517     t=     2603.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42920 E=    -120.614462272630     steps=   64 RMS= 0.69757E-02 Markov E=    -121.712014974517     t=     2603.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42921 E=    -120.767672835847     steps=   68 RMS= 0.76828E-02 Markov E=    -121.712014974517     t=     2603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42922 E=    -121.712558458992     steps=   87 RMS= 0.63480E-02 Markov E=    -121.712014974517     t=     2604.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42923 E=    -121.712723544354     steps=   53 RMS= 0.54557E-02 Markov E=    -121.712558458992     t=     2604.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42924 E=    -121.712817575350     steps=   61 RMS= 0.57682E-02 Markov E=    -121.712723544354     t=     2604.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42925 E=    -120.497649270221     steps=   62 RMS= 0.68979E-02 Markov E=    -121.712817575350     t=     2604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42926 E=    -120.895493269156     steps=   59 RMS= 0.57612E-02 Markov E=    -121.712817575350     t=     2604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42927 E=    -121.621030361435     steps=   68 RMS= 0.79425E-02 Markov E=    -121.712817575350     t=     2604.1
guidesymopt> initial guidesym value for identity orientation=    -20.00193641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20749432    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44977986     iterations=     8 aa     -1.74911       -0.934459       -0.531829    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65806265     iterations=    13 aa      1.37284        -1.68271       -0.144080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09423965     iterations=    18 aa    -0.420870       -0.684215        -2.92771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44977986     iterations=    12 aa     0.238180         1.21604        0.843256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08184397     iterations=     8 aa    -0.996639        0.609177       -0.201706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11260446     iterations=     9 aa      1.21062       -0.831939         1.20557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44977986     iterations=    10 aa     -2.19140        0.373137        -1.32442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04561467     iterations=    10 aa     -1.17265         2.40933       -0.653813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09423965     iterations=    10 aa     -1.99155         1.68449       -0.683650E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71261741     iterations=    13 aa      1.23602         1.91867        0.902115E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32256007     iterations=    10 aa     -2.00180        0.506640       -0.975022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48740968     iterations=    29 aa     0.147612        -1.19677        -1.45300    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71261741     iterations=    11 aa     0.918171       -0.846923         2.71027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32256007     iterations=     7 aa      1.23828        0.105917       -0.728625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65806265     iterations=    11 aa      2.31273        0.760076E-01    0.873000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79935401     iterations=     8 aa    -0.912295        -1.73946        -1.65789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85985855     iterations=     7 aa     -1.60451       -0.909721       -0.931487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87361455     iterations=     7 aa     0.132625         2.71661        -1.50090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32256007     iterations=     8 aa     -1.81556         1.32972        -1.41189    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71261741     iterations=     9 aa     -1.00988        0.914871E-01    -1.86149    
guidesymopt> BEST orientation guidesym value     -20.71261741     for aa     -1.009879765        0.9148706433E-01    -1.861485087     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6210304     RMS=    0.7942470921E-02
guidesymcheck> mean and sd:         0.4300007461        0.3454152036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2336448294        2.2336448294       -3.8950962785
guidesymcheck> mean and sd:         0.4342806897        0.3527441265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2972505816        4.5308954110       -3.8950962785
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42928 E=    -121.336567577944     steps=   77 RMS= 0.59541E-02 Markov E=    -121.621030361435     t=     2604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42929 E=    -120.419954583964     steps=   92 RMS= 0.52967E-02 Markov E=    -121.621030361435     t=     2604.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42930 E=    -120.768168030948     steps=   63 RMS= 0.75584E-02 Markov E=    -121.621030361435     t=     2604.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42931 E=    -120.701319183617     steps=   76 RMS= 0.69374E-02 Markov E=    -121.621030361435     t=     2604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42932 E=    -120.671211598069     steps=   63 RMS= 0.61074E-02 Markov E=    -121.621030361435     t=     2604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42933 E=    -121.409058211357     steps=   71 RMS= 0.49688E-02 Markov E=    -121.621030361435     t=     2604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42934 E=    -120.787218119470     steps=   82 RMS= 0.39336E-02 Markov E=    -121.621030361435     t=     2604.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42935 E=    -121.712348575882     steps=   55 RMS= 0.68752E-02 Markov E=    -121.621030361435     t=     2604.5
guidesymopt> initial guidesym value for identity orientation=    -19.95963833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28487788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32968155     iterations=    10 aa     -2.00070       -0.507873       -0.821796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28040844     iterations=    11 aa     0.122063        -2.21189         1.38758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09431622     iterations=    14 aa     0.698697         2.79167       -0.612713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04650690     iterations=    12 aa     0.512755        -1.01967        -1.71936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17499642     iterations=     8 aa     -2.05623        0.145712         2.21443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75853588     iterations=     6 aa     0.657351         1.02395       -0.562718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18805529     iterations=     9 aa      1.03327        -1.78858       -0.898318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28487788     iterations=     9 aa      2.33370        -2.17052        0.238416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28040844     iterations=    12 aa     0.339222         1.30303         1.36130    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46104071     iterations=     9 aa    -0.999850       -0.131491E-01     1.93445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99744910     iterations=    16 aa     -1.09101         2.39507        0.534873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02117017     iterations=    16 aa      2.92273        0.901493       -0.296338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45506537     iterations=    20 aa     -2.20314       -0.501776E-01    0.793755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17499642     iterations=     7 aa     -2.01212       -0.537703        -1.87137    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53478449     iterations=    10 aa      2.07722         1.04341       -0.440095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17341360     iterations=     8 aa      1.25137        -2.74565        0.910055E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26002807     iterations=    11 aa     0.400421         2.07032         1.83787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01400805     iterations=     9 aa      1.46825         1.43089        0.890514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06884635     iterations=    13 aa     -1.55842        -1.07750         1.70877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28487788     iterations=    28 aa    -0.333147E-01    0.207322         2.50930    
guidesymopt> BEST orientation guidesym value     -20.53478449     for aa      2.077220191         1.043413811       -0.4400948335     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7123486     RMS=    0.6875227932E-02
guidesymcheck> mean and sd:         0.4755219446        0.3762388100 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1685389256        2.1685389256       -3.9029232222
guidesymcheck> mean and sd:         0.4563812527        0.3538838536 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1290767137        4.2976156393       -3.9029232222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42936 E=    -121.712910851976     steps=   62 RMS= 0.39901E-02 Markov E=    -121.712348575882     t=     2604.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42937 E=    -119.958726683845     steps=   79 RMS= 0.72781E-02 Markov E=    -121.712910851976     t=     2604.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42938 E=    -119.945003625076     steps=  106 RMS= 0.69883E-02 Markov E=    -121.712910851976     t=     2604.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42939 E=    -120.619911383230     steps=  101 RMS= 0.59013E-02 Markov E=    -121.712910851976     t=     2604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42940 E=    -121.712583596199     steps=   60 RMS= 0.67161E-02 Markov E=    -121.712910851976     t=     2604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42941 E=    -121.712666088150     steps=   81 RMS= 0.63493E-02 Markov E=    -121.712583596199     t=     2604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42942 E=    -120.755870731192     steps=  131 RMS= 0.79250E-02 Markov E=    -121.712666088150     t=     2604.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42943 E=    -120.351000161616     steps=   96 RMS= 0.76494E-02 Markov E=    -121.712666088150     t=     2605.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42944 E=    -121.532834709671     steps=   84 RMS= 0.64552E-02 Markov E=    -121.712666088150     t=     2605.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42945 E=    -121.712673750660     steps=   94 RMS= 0.69976E-02 Markov E=    -121.712666088150     t=     2605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42946 E=    -121.621304007034     steps=   70 RMS= 0.45647E-02 Markov E=    -121.712673750660     t=     2605.1
guidesymopt> initial guidesym value for identity orientation=    -19.94933856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14136520    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21369691     iterations=    13 aa      1.11541        0.871994         2.29688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14359205     iterations=     9 aa      1.54836        0.823698        -1.70638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17646222     iterations=     7 aa     -1.68082       -0.308278        -2.23396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05816358     iterations=    12 aa     0.781247         1.14195         1.17465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85809809     iterations=     6 aa     0.680834        -1.69988         1.19685    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38357737     iterations=     8 aa      1.37847       -0.849526        -2.44525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05816358     iterations=    11 aa    -0.865732        -1.83165         1.14377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93050256     iterations=     8 aa     -1.01392        0.810294        -1.47345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15396667     iterations=    17 aa      1.97002       -0.323815        0.266744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26034878     iterations=    15 aa     0.214620E-01    -1.06948        -1.19488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32305421     iterations=    11 aa    -0.489121         2.45662         2.18856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26034878     iterations=    11 aa    -0.565315         2.10641       -0.479245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21369691     iterations=    12 aa     -2.15999       -0.837440         1.17502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17646222     iterations=     7 aa      2.48386        0.198548E-01    -1.85890    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55318674     iterations=    15 aa    -0.704692         2.41733        0.956866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04038286     iterations=    11 aa     -2.65098        0.336806        0.302878    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55318674     iterations=    15 aa    -0.639968E-01   -0.904595         1.20976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92993149     iterations=     9 aa      1.55726       -0.335350        0.573533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15396667     iterations=    12 aa     0.505974        -2.15642        -1.19122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31825674     iterations=    18 aa      2.14272        -1.04400        0.632255    
guidesymopt> BEST orientation guidesym value     -20.55318674     for aa    -0.6399678768E-01   -0.9045949003         1.209764225     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6213040     RMS=    0.4564701948E-02
guidesymcheck> mean and sd:         0.4598412801        0.3734093781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.5499671203        2.5499671203       -3.8940857918
guidesymcheck> mean and sd:         0.4747939797        0.3536604223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0174260870        4.5673932073       -3.8940857918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42947 E=    -121.173867273674     steps=  102 RMS= 0.77735E-02 Markov E=    -121.621304007034     t=     2605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42948 E=    -121.622146810890     steps=   58 RMS= 0.57052E-02 Markov E=    -121.621304007034     t=     2605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42949 E=    -120.807797464362     steps=  124 RMS= 0.72653E-02 Markov E=    -121.622146810890     t=     2605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42950 E=    -121.258701219551     steps=   88 RMS= 0.71237E-02 Markov E=    -121.622146810890     t=     2605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42951 E=    -120.887103611720     steps=   64 RMS= 0.64750E-02 Markov E=    -121.622146810890     t=     2605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42952 E=    -120.763396255326     steps=   88 RMS= 0.71197E-02 Markov E=    -121.622146810890     t=     2605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42953 E=    -121.620140976576     steps=   78 RMS= 0.73985E-02 Markov E=    -121.622146810890     t=     2605.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42954 E=    -121.154295444180     steps=  105 RMS= 0.60677E-02 Markov E=    -121.620140976576     t=     2605.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42955 E=    -121.623673042255     steps=   63 RMS= 0.47308E-02 Markov E=    -121.620140976576     t=     2605.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42956 E=    -121.623348455263     steps=   58 RMS= 0.69832E-02 Markov E=    -121.623673042255     t=     2605.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42957 E=    -121.712428391035     steps=   66 RMS= 0.74118E-02 Markov E=    -121.623348455263     t=     2605.7
guidesymopt> initial guidesym value for identity orientation=    -20.03835015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21394652    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44274511     iterations=    10 aa     0.502203         1.13727        -2.13921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36472667     iterations=     7 aa    -0.632618        -1.91660        0.479594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36472667     iterations=    13 aa     -2.22743        0.670007        -1.39699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16080497     iterations=    16 aa     -1.73937        0.625163         1.87694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04150956     iterations=     9 aa     0.863402        0.658305        0.658554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12389882     iterations=     8 aa     0.984479         1.68015        -1.10633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36993644     iterations=    11 aa    -0.287560         2.21508       -0.908199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36472667     iterations=    18 aa    -0.312812        -2.02999        0.687317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13667728     iterations=     8 aa    -0.930410        -1.21151         2.18176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36472667     iterations=     6 aa      1.67480        -1.86368         1.61604    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64709849     iterations=     8 aa    -0.597957       -0.585638       -0.430603E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64709849     iterations=     9 aa     0.265994       -0.963825         1.94144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17871707     iterations=    13 aa      2.67514        0.758882       -0.118375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18308354     iterations=     5 aa     0.141322        0.160192         1.41576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44274511     iterations=    12 aa     0.775993         1.10935        -2.46614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24716780     iterations=     8 aa     -1.86869        0.104664        -2.53862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12389882     iterations=     8 aa     -2.34435       -0.448539         1.89343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13667728     iterations=    11 aa     0.677639         2.63348         1.81300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10824893     iterations=    16 aa    -0.188022       -0.629055        -2.47570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17871707     iterations=     9 aa      2.69842        0.679686       -0.133373    
guidesymopt> BEST orientation guidesym value     -20.64709849     for aa    -0.5979573607       -0.5856380345       -0.4306028005E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7124284     RMS=    0.7411753260E-02
guidesymcheck> mean and sd:         0.4654019203        0.3602731530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1629000707        2.1629000707       -3.9029452719
guidesymcheck> mean and sd:         0.4301735030        0.2760473160 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42958 E=    -120.552119800495     steps=   58 RMS= 0.68878E-02 Markov E=    -121.712428391035     t=     2605.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42959 E=    -120.684799052754     steps=   90 RMS= 0.78437E-02 Markov E=    -121.712428391035     t=     2605.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42960 E=    -119.548168530479     steps=   93 RMS= 0.60945E-02 Markov E=    -121.712428391035     t=     2605.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42961 E=    -120.184149538526     steps=   70 RMS= 0.76329E-02 Markov E=    -121.712428391035     t=     2605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42962 E=    -121.115858380764     steps=   74 RMS= 0.77828E-02 Markov E=    -121.712428391035     t=     2605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42963 E=    -121.712956392518     steps=   73 RMS= 0.40472E-02 Markov E=    -121.712428391035     t=     2606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42964 E=    -120.425702388448     steps=  227 RMS= 0.62264E-02 Markov E=    -121.712956392518     t=     2606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42965 E=    -121.712751167672     steps=   53 RMS= 0.55289E-02 Markov E=    -121.712956392518     t=     2606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42966 E=    -121.191020696784     steps=   72 RMS= 0.66717E-02 Markov E=    -121.712751167672     t=     2606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42967 E=    -121.370261431641     steps=   70 RMS= 0.70731E-02 Markov E=    -121.712751167672     t=     2606.2
guidesymopt> initial guidesym value for identity orientation=    -20.13728503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30289690    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45220659     iterations=    11 aa     0.769140        0.564644       -0.273733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05107383     iterations=     7 aa    -0.395832        -1.99402       -0.607920    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73808520     iterations=     6 aa      2.40447        0.239705       -0.661474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17850342     iterations=     9 aa      1.97389         2.26462        0.629311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51579137     iterations=    12 aa      1.05473       -0.208452        0.816557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28942453     iterations=     7 aa    -0.693594        -1.29149        -1.30049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09095212     iterations=     8 aa     0.434824        0.856854         1.29507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28942453     iterations=     8 aa      1.15260       -0.841352         1.09403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09528968     iterations=     9 aa    -0.748217        -1.55420       -0.237612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51127674     iterations=    18 aa    -0.757066        0.406262         1.04963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45220659     iterations=     6 aa     -2.30203       -0.156767       -0.777463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51579137     iterations=    10 aa      1.14224        0.468552         1.85056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43691368     iterations=    12 aa     -1.63560       -0.491682E-02    -2.28262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22912301     iterations=    13 aa     0.397571        -2.32313        -1.48252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05107383     iterations=    11 aa     -1.16228        0.567275         1.46753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22912301     iterations=    15 aa      1.21129        -1.74511        -1.01864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67960906     iterations=     7 aa     -1.04871       -0.552261E-01    -1.78548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29943298     iterations=    10 aa      1.33260       -0.100761       -0.544601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32803721     iterations=     9 aa     -1.79579        0.930223E-01     1.01369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95870286     iterations=     7 aa     -1.11821       -0.868356        0.210632    
guidesymopt> BEST orientation guidesym value     -20.73808520     for aa      2.404469507        0.2397049993       -0.6614738523     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3702614     RMS=    0.7073119074E-02
guidesymcheck> mean and sd:         0.4521159232        0.3364366015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4793614030        0.3861392305 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0816312076        2.8994713077       -3.7935200232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42968 E=    -120.943579316516     steps=   69 RMS= 0.72175E-02 Markov E=    -121.370261431641     t=     2606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42969 E=    -119.659820127367     steps=   87 RMS= 0.65203E-02 Markov E=    -121.370261431641     t=     2606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42970 E=    -120.797206943630     steps=   86 RMS= 0.73521E-02 Markov E=    -121.370261431641     t=     2606.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42971 E=    -120.918660908976     steps=  118 RMS= 0.78718E-02 Markov E=    -121.370261431641     t=     2606.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42972 E=    -120.654610362801     steps=  132 RMS= 0.39175E-02 Markov E=    -121.370261431641     t=     2606.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42973 E=    -120.930809122370     steps=   85 RMS= 0.48344E-02 Markov E=    -121.370261431641     t=     2606.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42974 E=    -121.369896623743     steps=   63 RMS= 0.65853E-02 Markov E=    -121.370261431641     t=     2606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42975 E=    -120.809859808759     steps=   57 RMS= 0.73938E-02 Markov E=    -121.369896623743     t=     2606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42976 E=    -120.117973259774     steps=  115 RMS= 0.74812E-02 Markov E=    -121.369896623743     t=     2606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42977 E=    -120.537327679663     steps=   82 RMS= 0.74622E-02 Markov E=    -121.369896623743     t=     2606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42978 E=    -121.370469524038     steps=   57 RMS= 0.58404E-02 Markov E=    -121.369896623743     t=     2606.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42979 E=    -118.809056495675     steps=  115 RMS= 0.77833E-02 Markov E=    -121.370469524038     t=     2606.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42980 E=    -121.370067812159     steps=   60 RMS= 0.66162E-02 Markov E=    -121.370469524038     t=     2606.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42981 E=    -120.174878292962     steps=   75 RMS= 0.75070E-02 Markov E=    -121.370067812159     t=     2606.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42982 E=    -119.666037168878     steps=  103 RMS= 0.75475E-02 Markov E=    -121.370067812159     t=     2607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42983 E=    -120.522554024972     steps=   98 RMS= 0.65651E-02 Markov E=    -121.370067812159     t=     2607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42984 E=    -121.340135054572     steps=   81 RMS= 0.78422E-02 Markov E=    -121.370067812159     t=     2607.1
guidesymopt> initial guidesym value for identity orientation=    -20.01302152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14476422    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51906192     iterations=    13 aa     0.586399       -0.680059       -0.417458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12080069     iterations=    14 aa     -1.05454         1.05176        -1.14585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12080069     iterations=    11 aa      1.74894        0.228070        0.318348    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76130622     iterations=    14 aa     0.540553       -0.939871         1.87569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60665672     iterations=    13 aa     0.823155        0.816954       -0.134070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14476422     iterations=     7 aa     0.105399        -1.60636        -1.36715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14476422     iterations=    11 aa      1.56697        0.174084         1.22926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27370797     iterations=    16 aa     0.205723        0.140010         2.47570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15414433     iterations=    11 aa    -0.364072         2.15971         1.93918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06797337     iterations=    13 aa    -0.671923       -0.327496        0.757755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41328869     iterations=    13 aa     0.392067        0.922209        -2.35124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10974570     iterations=    11 aa      1.33250         1.51842        0.642980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01371349     iterations=     9 aa     0.385732       -0.163539        -1.39474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99171820     iterations=     7 aa      1.84522        -1.30621        0.907010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74134037     iterations=    10 aa      2.24266        0.789269       -0.377613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51906192     iterations=    17 aa     0.765255       -0.458652        0.178093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60665672     iterations=    11 aa    -0.441591         1.29762         1.80833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20955056     iterations=    11 aa      1.93822       -0.470956        0.533552E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06797337     iterations=     9 aa    -0.552198        0.624304        -1.71616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10282244     iterations=     9 aa      2.27124        0.472090        -1.62598    
guidesymopt> BEST orientation guidesym value     -20.76130622     for aa     0.5405525183       -0.9398707833         1.875694100     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3401351     RMS=    0.7842151104E-02
guidesymcheck> mean and sd:         0.5215341718        0.5398073605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        3.0234158950        3.0234158950       -3.8022829228
guidesymcheck> mean and sd:         0.4691733809        0.4139083196 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42985 E=    -120.322397558047     steps=   50 RMS= 0.53174E-02 Markov E=    -121.340135054572     t=     2607.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42986 E=    -120.724550319991     steps=   82 RMS= 0.78124E-02 Markov E=    -121.340135054572     t=     2607.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42987 E=    -121.128242239659     steps=  102 RMS= 0.78881E-02 Markov E=    -121.340135054572     t=     2607.2
guidesymopt> initial guidesym value for identity orientation=    -19.96697974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24147826    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34492266     iterations=    12 aa      1.42894         2.40621        0.226303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91454428     iterations=     7 aa    -0.733238       -0.326934         2.66464    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37991594     iterations=    10 aa      1.64079        -2.14107         1.78989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27525719     iterations=     9 aa     0.449074         1.07937        0.620535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14217734     iterations=     8 aa      1.18395         1.32384        0.693507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27525719     iterations=    14 aa      1.33748       -0.449292        -1.99310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11628288     iterations=     8 aa    -0.993139       -0.652291        0.330022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08345597     iterations=    21 aa     -2.20981       -0.191743        0.282029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10063658     iterations=     6 aa     0.628442         1.40003         1.73645    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50461902     iterations=    12 aa    -0.229341       -0.919208        0.551461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91454428     iterations=    11 aa    -0.715365       -0.169404         2.31171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26620327     iterations=    13 aa      2.39974        0.386920        0.992291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37991594     iterations=     7 aa     0.961403        0.676369        0.804653E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92326017     iterations=    16 aa      1.43546         2.15343        0.775156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09640952     iterations=    17 aa     0.682644         2.26234        -2.08366    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68420157     iterations=    16 aa      1.65294         1.65683        0.962431E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16795414     iterations=     9 aa      1.41829        -1.18148         1.21276    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94250142     iterations=    10 aa     0.349713        0.774783       -0.585653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86031010     iterations=    13 aa     -1.69386         1.67122        0.303542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09860280     iterations=    13 aa     -1.08377       -0.549726         1.21719    
guidesymopt> BEST orientation guidesym value     -20.68420157     for aa      1.652943312         1.656828581        0.9624309402E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1282422     RMS=    0.7888053745E-02
guidesymcheck> mean and sd:         0.4623078464        0.3569202379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5695642527        1.5695642527       -3.4717855874
guidesymcheck> mean and sd:         0.4487416094        0.3651417631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1228501920        3.2466295851       -3.8478143172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42988 E=    -121.534343031723     steps=   93 RMS= 0.69807E-02 Markov E=    -121.128242239659     t=     2607.3
guidesymopt> initial guidesym value for identity orientation=    -19.94495200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68744943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98536507     iterations=    14 aa     0.475213E-01     1.13855        -2.90184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21539173     iterations=     8 aa    -0.553562E-01    -1.38910       -0.594552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13814893     iterations=    14 aa     -2.20770        0.452745         1.92183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12479736     iterations=    13 aa     0.765814        -1.55393       -0.450936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37848770     iterations=    22 aa      2.33798         2.13845       -0.859106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37814127     iterations=    21 aa      2.49055        0.295393        0.791551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22652006     iterations=    13 aa     0.636313       -0.383720         2.26159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39687162     iterations=    16 aa     -1.09855       -0.576545        -1.18802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39687162     iterations=    10 aa    -0.278421        -1.12835        0.300886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98536507     iterations=     9 aa    -0.727780       -0.234729        0.698081    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68744943     iterations=    12 aa    -0.124555        -1.22132        -1.71113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33308270     iterations=     8 aa     -2.21135       -0.426471        -1.88991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39687162     iterations=     8 aa      2.20046        0.350037        -1.22550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42224098     iterations=     8 aa     0.714363E-01   -0.229695        -1.43452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41745767     iterations=    16 aa     -1.47745        0.661564       -0.629619    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68744943     iterations=     7 aa     0.536068       -0.939010       -0.612002    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72490389     iterations=    13 aa     0.901339        0.382406       -0.723652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68744943     iterations=    12 aa     0.799610       -0.699346       -0.995969E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33308270     iterations=    10 aa    -0.708380        -1.63086       -0.649161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44553871     iterations=    12 aa      1.22202         1.55053       -0.681885    
guidesymopt> BEST orientation guidesym value     -20.72490389     for aa     0.9013394982        0.3824061680       -0.7236520951     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5343430     RMS=    0.6980701103E-02
guidesymcheck> mean and sd:         0.4620101955        0.3501131045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6113800926        1.6113800926       -3.6549107521
guidesymcheck> mean and sd:         0.4450237269        0.3346514327 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4894178352        2.9987755246       -3.8581143143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42989 E=    -120.363510596371     steps=   69 RMS= 0.79552E-02 Markov E=    -121.534343031723     t=     2607.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42990 E=    -120.689969987508     steps=   86 RMS= 0.50832E-02 Markov E=    -121.534343031723     t=     2607.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42991 E=    -120.663045766091     steps=   97 RMS= 0.79883E-02 Markov E=    -121.534343031723     t=     2607.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42992 E=    -120.195819264122     steps=   82 RMS= 0.62647E-02 Markov E=    -121.534343031723     t=     2607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42993 E=    -120.741870542034     steps=  107 RMS= 0.48179E-02 Markov E=    -121.534343031723     t=     2607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42994 E=    -120.458500979747     steps=   96 RMS= 0.76644E-02 Markov E=    -121.534343031723     t=     2607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42995 E=    -120.526025538018     steps=   64 RMS= 0.69710E-02 Markov E=    -121.534343031723     t=     2607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42996 E=    -120.558454708460     steps=   63 RMS= 0.51478E-02 Markov E=    -121.534343031723     t=     2607.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42997 E=    -121.447691732146     steps=  106 RMS= 0.54485E-02 Markov E=    -121.534343031723     t=     2607.8
guidesymopt> initial guidesym value for identity orientation=    -19.94986583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69105505    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88989834     iterations=     8 aa      2.35544        0.440949       -0.495998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69105505     iterations=    10 aa     -2.08869        0.625919        0.538974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32758874     iterations=    24 aa      1.09521        -1.34769        -1.35290    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88989834     iterations=     9 aa     0.435149E-02   -0.909125         1.65425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69105505     iterations=    14 aa     -2.17171        -1.32810         1.35782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20229135     iterations=     9 aa      1.30254         2.00265         1.43306    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88989834     iterations=    17 aa     0.173774       -0.947305         1.97978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38136640     iterations=    16 aa    -0.230953         1.93927        0.428883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69613837     iterations=     9 aa    -0.105252E-01    -2.18531         1.06958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42272456     iterations=    14 aa      3.37070        0.542383        0.529151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69105505     iterations=    15 aa     0.202343E-01     2.29054       -0.930671    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88989834     iterations=    17 aa    -0.680449       -0.427574       -0.254590    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88989834     iterations=    13 aa     0.312581       -0.964124         2.22027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38136640     iterations=    17 aa     -2.69559        0.215517         1.86082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77067521     iterations=     8 aa     0.692138        0.681865        0.357255E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77067521     iterations=     7 aa     -2.25441       -0.264212       -0.734156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69613837     iterations=    11 aa      1.10054        -1.25758        -2.61188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77067521     iterations=    10 aa    -0.715568         1.10976         2.44937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32758874     iterations=    20 aa      1.11762        -1.31756        -1.32226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51252014     iterations=     9 aa      2.22474        0.214353        -1.28364    
guidesymopt> BEST orientation guidesym value     -20.88989834     for aa     0.4351490907E-02   -0.9091252454         1.654247873     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4476917     RMS=    0.5448549473E-02
guidesymcheck> mean and sd:         0.4373801654        0.4225940288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.7112449242        2.7112449242       -3.7812037014
guidesymcheck> mean and sd:         0.4546463047        0.3837112014 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42998 E=    -120.595444783957     steps=  115 RMS= 0.76237E-02 Markov E=    -121.447691732146     t=     2607.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      42999 E=    -121.456901473895     steps=   64 RMS= 0.65081E-02 Markov E=    -121.447691732146     t=     2608.0
guidesymopt> initial guidesym value for identity orientation=    -20.05703367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25973510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93320781     iterations=    17 aa     -1.40466        -1.64788        0.429985E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45508638     iterations=    11 aa     -2.45753         1.73884       -0.660223    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37698451     iterations=     7 aa    -0.161814        -2.80934         1.40222    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29748332     iterations=     8 aa      1.31422         1.55298        -1.37283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39544908     iterations=    11 aa     -1.34745        -1.45425        -1.16101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24674619     iterations=    10 aa      2.73337       -0.510077       -0.544529    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93320781     iterations=    12 aa    -0.361074         1.11133         1.91617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88803598     iterations=    12 aa     0.727334       -0.942039         2.81992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29748332     iterations=    14 aa     -1.27544        -1.06160        -1.91216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84395598     iterations=    11 aa     -2.28973       -0.279318        0.983581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84395598     iterations=    15 aa     -1.47086         1.53729       -0.645028E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24674619     iterations=    12 aa    -0.532585       -0.143187E-01    -1.32981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57984040     iterations=    14 aa     0.557811         1.05657        -2.26710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84395598     iterations=    10 aa      1.70992         2.07953        -1.49340    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93320781     iterations=    12 aa     0.956333        0.336718       -0.896532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38886695     iterations=    12 aa     0.619042        -1.39634       -0.662427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39544908     iterations=     9 aa     -1.60293        0.424714         1.98394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37698451     iterations=     7 aa    -0.788051        -2.51356         1.27389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88803598     iterations=    10 aa      2.36426        0.425994       -0.506000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34851665     iterations=    13 aa     -2.36453        0.925483         1.07327    
guidesymopt> BEST orientation guidesym value     -20.93320781     for aa     -1.404656570        -1.647876387        0.4299852876E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4569015     RMS=    0.6508070903E-02
guidesymcheck> mean and sd:         0.4055464426        0.2986869294 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3318323694        1.3318323694       -3.7433803898
guidesymcheck> mean and sd:         0.3901565547        0.2979259752 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6818053472        2.7265475758       -3.5221981592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43000 E=    -121.491477279240     steps=   66 RMS= 0.74576E-02 Markov E=    -121.456901473895     t=     2608.0
guidesymopt> initial guidesym value for identity orientation=    -19.98605788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75906002    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68262354     iterations=     9 aa     -1.74839       -0.970425       -0.213810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30242489     iterations=    10 aa    -0.134869       -0.275196        -3.03565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51376525     iterations=     7 aa     0.811105        -1.25410        -2.53993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55950484     iterations=    17 aa      2.16631        -1.18292        -1.23030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34591576     iterations=     7 aa    -0.206535         1.73061        -1.02007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20753215     iterations=    10 aa      1.22301       -0.791513E-01     2.55581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55950484     iterations=     7 aa     0.624162        -1.21226         2.46530    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87198013     iterations=     8 aa      1.12062       -0.913186        -2.70354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75906002     iterations=    12 aa     0.139351        -1.10258        -1.26828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75906002     iterations=    22 aa     0.762313       -0.691308        0.131868E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51376525     iterations=    20 aa      1.10930       -0.242928        -1.21705    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87198013     iterations=    15 aa    -0.784024         1.07103         2.42899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42515969     iterations=    12 aa     0.544193       -0.425898        -3.02019    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87198013     iterations=     7 aa     0.279283        0.973176        0.819735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63779155     iterations=     7 aa      2.04783        0.630411        -1.06844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43481069     iterations=    11 aa     0.793607        -1.72496        -1.72313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55950484     iterations=    13 aa      1.89011         1.02811       -0.188819    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63779155     iterations=     8 aa     -1.44480        0.175040E-01    -1.99630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38716088     iterations=    16 aa    -0.911248         2.07256         2.00925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28204811     iterations=     7 aa     -2.60822        0.202534        0.422332    
guidesymopt> BEST orientation guidesym value     -20.87198013     for aa      1.120616408       -0.9131864440        -2.703543720     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4914773     RMS=    0.7457589328E-02
guidesymcheck> mean and sd:         0.3929728608        0.2740565560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3117704811        1.3117704811       -3.5561066626
guidesymcheck> mean and sd:         0.4092789668        0.2995962179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3942136772        1.4278863978       -3.7402886249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43001 E=    -120.426937463250     steps=  109 RMS= 0.72696E-02 Markov E=    -121.491477279240     t=     2608.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43002 E=    -120.485170293446     steps=   84 RMS= 0.51119E-02 Markov E=    -121.491477279240     t=     2608.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43003 E=    -120.387370600679     steps=   92 RMS= 0.64730E-02 Markov E=    -121.491477279240     t=     2608.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43004 E=    -120.291989604880     steps=  146 RMS= 0.45313E-02 Markov E=    -121.491477279240     t=     2608.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43005 E=    -120.368162880142     steps=  127 RMS= 0.55119E-02 Markov E=    -121.491477279240     t=     2608.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43006 E=    -121.393633459324     steps=   66 RMS= 0.71631E-02 Markov E=    -121.491477279240     t=     2608.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43007 E=    -121.491851533566     steps=   79 RMS= 0.59588E-02 Markov E=    -121.491477279240     t=     2608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43008 E=    -121.492131733035     steps=   78 RMS= 0.59802E-02 Markov E=    -121.491851533566     t=     2608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43009 E=    -119.937616570792     steps=  127 RMS= 0.62732E-02 Markov E=    -121.492131733035     t=     2608.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43010 E=    -121.784298067319     steps=  120 RMS= 0.71662E-02 Markov E=    -121.492131733035     t=     2608.6
guidesymopt> initial guidesym value for identity orientation=    -19.85289288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51563491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88935137     iterations=    21 aa     0.682127        0.743476        -1.31332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44874791     iterations=     8 aa      2.51160         1.58366         1.09832    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64297741     iterations=    12 aa      1.02273        -1.08249        -2.78680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20240976     iterations=    14 aa     0.152512        -1.30707        -2.05115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47176713     iterations=     8 aa     0.641509       -0.821796       -0.235855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20925000     iterations=     7 aa     -1.41555         1.86289        0.713779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96623317     iterations=     9 aa      1.60389        0.498558         1.46684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47176713     iterations=    12 aa    -0.993371        -1.13812        -2.63412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51563491     iterations=    12 aa      1.29497         1.93089        0.266064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09181544     iterations=    11 aa     -2.31484       -0.994388       -0.425402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28775539     iterations=     9 aa      1.57878       -0.754309       -0.399111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51563491     iterations=     8 aa      2.17007        0.862194       -0.343495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30937284     iterations=     7 aa     -1.45821        0.848694         1.65933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01797207     iterations=    10 aa     0.899188         1.03875         1.21086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39936419     iterations=    12 aa    -0.206454       -0.933056        0.438007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45926411     iterations=    10 aa    -0.413222        0.742975       -0.145430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40607463     iterations=    15 aa    -0.267851        -1.09606        0.811577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20240976     iterations=    10 aa     0.456222         2.56826        -1.52257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39936419     iterations=     8 aa    -0.140982         2.25065        0.571729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44874791     iterations=     7 aa      2.64475       -0.730320E-01    0.832148    
guidesymopt> BEST orientation guidesym value     -20.64297741     for aa      1.022732209        -1.082485758        -2.786804775     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7842981     RMS=    0.7166249496E-02
guidesymcheck> mean and sd:         0.4325353635        0.3192845763 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.4281335221        1.4281335221       -3.7924462389
      26        1.4496731430        1.4496731430       -3.8074355365
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43011 E=     -120.4537017452 steps=   53 RMS= 0.65950E-02                               t=     2608.7
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43012 E=     -120.0063126790 steps=   83 RMS= 0.73641E-02                               t=     2608.8
guidesymcheck> mean and sd:         0.4399074326        0.3090017921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4496731430        1.9386323775       -2.9053766128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43013 E=    -119.688605730305     steps=  134 RMS= 0.71861E-02 Markov E=    -121.784298067319     t=     2608.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43014 E=    -120.865590181784     steps=   74 RMS= 0.46226E-02 Markov E=    -121.784298067319     t=     2608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43015 E=    -121.784268801221     steps=   75 RMS= 0.76570E-02 Markov E=    -121.784298067319     t=     2608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43016 E=    -119.386742245411     steps=   84 RMS= 0.77799E-02 Markov E=    -121.784268801221     t=     2609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43017 E=    -120.793536176075     steps=   90 RMS= 0.78463E-02 Markov E=    -121.784268801221     t=     2609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43018 E=    -121.495007807207     steps=   55 RMS= 0.71714E-02 Markov E=    -121.784268801221     t=     2609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43019 E=    -121.037567188973     steps=   95 RMS= 0.75983E-02 Markov E=    -121.784268801221     t=     2609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43020 E=    -120.742971127953     steps=  109 RMS= 0.78150E-02 Markov E=    -121.784268801221     t=     2609.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43021 E=    -120.001401076195     steps=  100 RMS= 0.62380E-02 Markov E=    -121.784268801221     t=     2609.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43022 E=    -120.873281846661     steps=  102 RMS= 0.60584E-02 Markov E=    -121.784268801221     t=     2609.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43023 E=    -121.783965264659     steps=   56 RMS= 0.64067E-02 Markov E=    -121.784268801221     t=     2609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43024 E=    -120.097140071694     steps=   78 RMS= 0.67976E-02 Markov E=    -121.783965264659     t=     2609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43025 E=    -120.699107173504     steps=   62 RMS= 0.78391E-02 Markov E=    -121.783965264659     t=     2609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43026 E=    -120.212497915815     steps=   96 RMS= 0.65872E-02 Markov E=    -121.783965264659     t=     2609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43027 E=    -120.520589096801     steps=   99 RMS= 0.73021E-02 Markov E=    -121.783965264659     t=     2609.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43028 E=    -121.169358172374     steps=   83 RMS= 0.68990E-02 Markov E=    -121.783965264659     t=     2609.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43029 E=    -121.690953584585     steps=   87 RMS= 0.53753E-02 Markov E=    -121.783965264659     t=     2609.6
guidesymopt> initial guidesym value for identity orientation=    -20.06074954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32876802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55669747     iterations=    12 aa     -1.12665        0.692232        -2.25709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86464613     iterations=    11 aa     0.175490        -1.72265        0.922740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96057026     iterations=     8 aa     -2.16463       -0.203349        0.212041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31605917     iterations=    17 aa    -0.394956       -0.220038        -1.54742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51363175     iterations=     8 aa     -1.12416       -0.412215         2.23230    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66682344     iterations=    12 aa    -0.370465        -2.25234        0.671738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19949552     iterations=    10 aa     0.686758         1.30790       -0.731483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32876802     iterations=    11 aa      2.64253         1.13566        0.996989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46034373     iterations=    16 aa    -0.946439       -0.856485        -2.84164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51363175     iterations=    10 aa     -1.12136       -0.363692         2.16662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51363175     iterations=    10 aa    -0.566797        0.744848       -0.800869E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51363175     iterations=    26 aa      1.99197         2.11633         1.45757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39887422     iterations=    10 aa     -1.48744       -0.133032        -1.53747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32834383     iterations=     7 aa     -1.35242         1.08479        -1.89665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46034373     iterations=    16 aa     0.902671       -0.137782         1.30702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46034373     iterations=    10 aa      1.61462         2.18578        -1.19283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55669747     iterations=    12 aa     0.381397        -1.20618         2.07324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46034373     iterations=    10 aa     -2.47357       -0.115980        0.868866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96057026     iterations=     8 aa     -2.16105       -0.258243        0.240856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99551126     iterations=    14 aa    -0.391964        0.792421        -2.57728    
guidesymopt> BEST orientation guidesym value     -20.66682344     for aa    -0.3704650550        -2.252337546        0.6717382767     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6909536     RMS=    0.5375334828E-02
guidesymcheck> mean and sd:         0.4427416090        0.2984872859 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4381994064        0.3078479666 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43030 E=    -121.318785856872     steps=   91 RMS= 0.59057E-02 Markov E=    -121.690953584585     t=     2609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43031 E=    -120.698014004841     steps=   85 RMS= 0.60962E-02 Markov E=    -121.690953584585     t=     2609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43032 E=    -120.156192443455     steps=  134 RMS= 0.79106E-02 Markov E=    -121.690953584585     t=     2609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43033 E=    -121.500979394077     steps=   93 RMS= 0.70601E-02 Markov E=    -121.690953584585     t=     2609.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43034 E=    -121.535112885184     steps=  110 RMS= 0.60594E-02 Markov E=    -121.690953584585     t=     2609.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43035 E=    -120.061042002327     steps=  106 RMS= 0.50745E-02 Markov E=    -121.690953584585     t=     2610.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43036 E=    -121.688523098833     steps=   69 RMS= 0.68322E-02 Markov E=    -121.690953584585     t=     2610.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43037 E=    -120.335388146617     steps=   75 RMS= 0.64335E-02 Markov E=    -121.688523098833     t=     2610.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43038 E=    -120.171245974771     steps=  184 RMS= 0.75814E-02 Markov E=    -121.688523098833     t=     2610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43039 E=    -120.239810392811     steps=   78 RMS= 0.75692E-02 Markov E=    -121.688523098833     t=     2610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43040 E=    -121.688987555966     steps=   80 RMS= 0.66249E-02 Markov E=    -121.688523098833     t=     2610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43041 E=    -121.693242855398     steps=   63 RMS= 0.76442E-02 Markov E=    -121.688987555966     t=     2610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43042 E=    -119.988537046320     steps=  106 RMS= 0.76542E-02 Markov E=    -121.693242855398     t=     2610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43043 E=    -120.230700861808     steps=   68 RMS= 0.79753E-02 Markov E=    -121.693242855398     t=     2610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43044 E=    -120.467774550306     steps=   97 RMS= 0.68442E-02 Markov E=    -121.693242855398     t=     2610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43045 E=    -120.739295908435     steps=   45 RMS= 0.77936E-02 Markov E=    -121.693242855398     t=     2610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43046 E=    -119.574252497132     steps=  115 RMS= 0.67009E-02 Markov E=    -121.693242855398     t=     2610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43047 E=    -120.342250108184     steps=   65 RMS= 0.70456E-02 Markov E=    -121.693242855398     t=     2610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43048 E=    -121.693113430690     steps=   60 RMS= 0.71676E-02 Markov E=    -121.693242855398     t=     2610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43049 E=    -121.201863008819     steps=   89 RMS= 0.57728E-02 Markov E=    -121.693113430690     t=     2610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43050 E=    -121.693480038059     steps=   63 RMS= 0.61596E-02 Markov E=    -121.693113430690     t=     2610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43051 E=    -121.319737941104     steps=  123 RMS= 0.63595E-02 Markov E=    -121.693480038059     t=     2610.8
guidesymopt> initial guidesym value for identity orientation=    -20.03160968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40673038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25631027     iterations=    14 aa      1.47399       -0.921604       -0.563879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36853445     iterations=     7 aa    -0.182330        0.514363         1.56737    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90350899     iterations=    21 aa     -1.15373         2.17783         1.41089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18162827     iterations=    16 aa     0.727704         2.95513        0.470955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15301633     iterations=    11 aa      1.74954       -0.243246         1.80845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36086762     iterations=    13 aa     0.786426         1.10101         2.77625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54361509     iterations=    19 aa    -0.986434         1.83735       -0.158894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54361509     iterations=    14 aa     0.287791        -1.04168       -0.638570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36294478     iterations=    18 aa      1.77685       -0.949108         1.68196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15301633     iterations=    12 aa      1.69981       -0.337424         1.72589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39364478     iterations=    12 aa     -1.92587         1.38631        0.923880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15301633     iterations=    11 aa     0.800670        -1.23989        0.479902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33476588     iterations=    13 aa    -0.588350         1.80653        -1.40623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36853445     iterations=     8 aa     0.474597        0.229056        -1.29287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54305607     iterations=    12 aa      2.28984       -0.263975        0.880009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54305607     iterations=     8 aa    -0.571446        0.800136       -0.767054E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36853445     iterations=     7 aa     -2.12195        -1.64577       -0.292400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69787246     iterations=    17 aa     -2.21420       -0.410047       -0.670100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54361509     iterations=    10 aa    -0.137735         2.14969       -0.669551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41087164     iterations=    12 aa     0.330195        -1.82448         1.90721    
guidesymopt> BEST orientation guidesym value     -20.90350899     for aa     -1.153726926         2.177827874         1.410889544     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3197379     RMS=    0.6359502193E-02
guidesymcheck> mean and sd:         0.4316030389        0.3155104006 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4213411733        0.3292014054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6272892391        2.7675261676       -3.5019692292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43052 E=    -121.567753844401     steps=   91 RMS= 0.60383E-02 Markov E=    -121.319737941104     t=     2610.9
guidesymopt> initial guidesym value for identity orientation=    -19.91557891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24008634    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15034739     iterations=    12 aa      1.19616         1.98870        -1.30664    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64090854     iterations=     9 aa      2.32071        0.581067       -0.650075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16577462     iterations=     7 aa      1.69811       -0.416585       -0.214872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02808579     iterations=     7 aa      1.84905        0.330575         1.21343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87152618     iterations=    12 aa     -1.73302        0.580419E-01   -0.342318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08181336     iterations=    11 aa     -2.00090       -0.548108E-01     1.25501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33695899     iterations=    11 aa    -0.618625        0.638686       -0.219048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06421215     iterations=    15 aa    -0.374741E-01   -0.247407         2.79551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71124175     iterations=    16 aa      2.18189        -1.33883        -1.44976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64090854     iterations=    13 aa    -0.959277       -0.281292E-02    -1.66846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99069120     iterations=     6 aa     -1.31036       -0.722543        0.239811E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40394347     iterations=    12 aa     -1.62489         1.26717        0.270776E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84818297     iterations=    11 aa      1.40330        0.859664       -0.725526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86720440     iterations=     7 aa     -2.44048        0.919905       -0.356308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64090854     iterations=    11 aa      2.26372        0.719076       -0.591515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15109065     iterations=     9 aa     -1.75251       -0.217834        0.609830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10254148     iterations=     8 aa      1.42480       -0.734198         1.42688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06421215     iterations=     8 aa    -0.125285        0.160970        -1.84899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15109065     iterations=    19 aa      1.07504       -0.982041       -0.737876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02916105     iterations=     8 aa     -1.41818        0.574497         1.58282    
guidesymopt> BEST orientation guidesym value     -20.71124175     for aa      2.181891819        -1.338832834        -1.449759877     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5677538     RMS=    0.6038325277E-02
guidesymcheck> mean and sd:         0.4529750151        0.3892944123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1212503376        2.1212503376       -3.4934813754
guidesymcheck> mean and sd:         0.4341277522        0.3382964279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5622211487        2.1906880572       -3.8881136439
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43053 E=    -120.194808936393     steps=   80 RMS= 0.69365E-02 Markov E=    -121.567753844401     t=     2611.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43054 E=    -120.851768418412     steps=  102 RMS= 0.78461E-02 Markov E=    -121.567753844401     t=     2611.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43055 E=    -121.026353702952     steps=   76 RMS= 0.79733E-02 Markov E=    -121.567753844401     t=     2611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43056 E=    -121.419784216558     steps=   58 RMS= 0.73158E-02 Markov E=    -121.567753844401     t=     2611.1
guidesymopt> initial guidesym value for identity orientation=    -19.74276528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17605680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92833724     iterations=    13 aa      2.18177        -2.32171        0.282293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99242621     iterations=    14 aa    -0.182410        0.100014E-01   -0.219538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86186225     iterations=    11 aa     -1.10649        0.948952         1.58602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77828837     iterations=     9 aa     -1.51139        -2.12789        0.826649    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34407151     iterations=    11 aa      1.05184        0.985148E-01    -1.23123    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34407151     iterations=    18 aa      1.05980       -0.959947        -2.66354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83111100     iterations=    15 aa      1.18044        -1.33089         1.15879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73938073     iterations=     8 aa     -1.73575        0.640450E-01   -0.387468    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74086648     iterations=    13 aa     0.421148         2.14508        0.685530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86186225     iterations=     7 aa     0.300223         1.24580       -0.273082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95918827     iterations=     7 aa     -1.51266        -2.26553       -0.467415E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74086648     iterations=    12 aa    -0.943517       -0.466450       -0.606448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99242621     iterations=     7 aa    -0.158373        0.118882        -1.39428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34407151     iterations=    15 aa     -1.09265        -1.88120        0.318697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34407151     iterations=    10 aa     -1.02512         1.06871         2.76469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17605680     iterations=     9 aa      1.95876         2.11976         1.30902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87511454     iterations=    16 aa    -0.896646        -1.96901        -1.86323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99242621     iterations=     6 aa    -0.136773        0.160316        -1.83380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80101726     iterations=    16 aa     0.460188        -1.85090         1.99999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17605680     iterations=    13 aa    -0.982130       -0.258741         1.92664    
guidesymopt> BEST orientation guidesym value     -20.74086648     for aa     0.4211475114         2.145078380        0.6855297720     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4197842     RMS=    0.7315836742E-02
guidesymcheck> mean and sd:         0.4261985819        0.3992893013 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.9690808841        1.9690808841       -3.8119281984
      26        2.0530869360        2.0530869360       -3.4957135039
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43057 E=     -121.4194548285 steps=   33 RMS= 0.76426E-02                               t=     2611.2
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43058 E=     -120.5380682590 steps=   96 RMS= 0.71242E-02                               t=     2611.2
guidesymcheck> mean and sd:         0.4073522463        0.3441457832 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.5209365315        1.5954085614       -3.1388228699
      59        1.5838930653        2.3226771805       -3.8649725995
guidesymcheck> suggest replacing atom       59 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43059 E=     -120.5417042124 steps=   47 RMS= 0.58557E-02                               t=     2611.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43060 E=     -120.4312713868 steps=   80 RMS= 0.63412E-02                               t=     2611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43061 E=    -118.790609734349     steps=  164 RMS= 0.76940E-02 Markov E=    -121.419784216558     t=     2611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43062 E=    -120.577903413246     steps=   96 RMS= 0.69633E-02 Markov E=    -121.419784216558     t=     2611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43063 E=    -120.516360344500     steps=   68 RMS= 0.74452E-02 Markov E=    -121.419784216558     t=     2611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43064 E=    -119.979434273303     steps=   69 RMS= 0.71275E-02 Markov E=    -121.419784216558     t=     2611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43065 E=    -120.682017948115     steps=   63 RMS= 0.56758E-02 Markov E=    -121.419784216558     t=     2611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43066 E=    -120.855129862159     steps=   94 RMS= 0.73076E-02 Markov E=    -121.419784216558     t=     2611.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43067 E=    -121.212123194866     steps=  115 RMS= 0.65232E-02 Markov E=    -121.419784216558     t=     2611.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43068 E=    -121.420660534307     steps=  103 RMS= 0.63849E-02 Markov E=    -121.419784216558     t=     2611.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43069 E=    -120.236299381429     steps=   91 RMS= 0.63107E-02 Markov E=    -121.420660534307     t=     2611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43070 E=    -121.193495734516     steps=   71 RMS= 0.67922E-02 Markov E=    -121.420660534307     t=     2611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43071 E=    -120.519549193414     steps=  102 RMS= 0.69833E-02 Markov E=    -121.420660534307     t=     2611.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43072 E=    -119.071897277206     steps=  126 RMS= 0.76541E-02 Markov E=    -121.420660534307     t=     2611.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43073 E=    -118.680841807995     steps=  148 RMS= 0.76691E-02 Markov E=    -121.420660534307     t=     2612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43074 E=    -120.891739620195     steps=   68 RMS= 0.75462E-02 Markov E=    -121.420660534307     t=     2612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43075 E=    -121.420271430012     steps=   56 RMS= 0.68733E-02 Markov E=    -121.420660534307     t=     2612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43076 E=    -120.429061242121     steps=   76 RMS= 0.73382E-02 Markov E=    -121.420271430012     t=     2612.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43077 E=    -120.768222742024     steps=   95 RMS= 0.48309E-02 Markov E=    -121.420271430012     t=     2612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43078 E=    -120.792935350276     steps=   94 RMS= 0.45124E-02 Markov E=    -121.420271430012     t=     2612.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43079 E=    -121.391774492369     steps=   85 RMS= 0.68521E-02 Markov E=    -121.420271430012     t=     2612.3
guidesymopt> initial guidesym value for identity orientation=    -19.73418394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91139459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74521324     iterations=    13 aa     0.199191       -0.922603         1.63461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00005121     iterations=     9 aa     0.894002        -1.76712        -1.45157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93693508     iterations=    13 aa      1.27126         2.80136       -0.481050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06019251     iterations=    12 aa    -0.144291        -1.47666        -1.32190    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12675626     iterations=    13 aa     0.697991       -0.345500         2.15351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04851876     iterations=     9 aa    -0.105655        0.235996        -2.09840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04851876     iterations=     7 aa     0.197445         3.12446        0.335189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19445423     iterations=    11 aa     0.963265        0.650146       -0.351279    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91139459     iterations=    11 aa    -0.625486       -0.836746        0.286638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39984636     iterations=    11 aa    -0.996100E-01     1.07421         1.58739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38060505     iterations=    12 aa      1.18212        0.495475         1.94365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39984636     iterations=    10 aa      1.00677        0.162219        -1.16733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79884139     iterations=     6 aa     -2.70790       -0.134139         1.46273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00005121     iterations=    10 aa    -0.355538         2.59437         2.19265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02894733     iterations=     8 aa      1.98139        0.493904         2.36125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93693508     iterations=    11 aa     -2.63971         1.02762        0.641702E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96936811     iterations=     8 aa     0.493256        0.173863       -0.363363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87917433     iterations=     9 aa     -1.03225        -1.41586         1.94221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00005121     iterations=    14 aa      1.10352        -1.55674        -1.25842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38060505     iterations=     9 aa    -0.929445         1.90765       -0.506900    
guidesymopt> BEST orientation guidesym value     -20.91139459     for aa    -0.6254862698       -0.8367457140        0.2866380584     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3917745     RMS=    0.6852094273E-02
guidesymcheck> mean and sd:         0.3973106838        0.3324167736 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4907500527        1.4907500527       -3.5703429713
      59        1.6396512640        1.6396512640       -3.8908238327
guidesymcheck> suggest replacing atom       59 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43080 E=     -120.8448466935 steps=   81 RMS= 0.64222E-02                               t=     2612.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43081 E=     -120.5172060079 steps=   89 RMS= 0.63148E-02                               t=     2612.4
guidesymcheck> mean and sd:         0.4030932620        0.3286263577 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.3965725108        2.2736542840       -3.7185754824
      25        1.4663395149        1.5684779989       -3.8206187411
guidesymcheck> suggest replacing atom       25 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43082 E=     -120.0560598643 steps=   77 RMS= 0.78731E-02                               t=     2612.5
guidesymcheck> suggest replacing atom       36 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43083 E=     -121.3485255987 steps=   73 RMS= 0.78479E-02                               t=     2612.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43084 E=    -119.153407452014     steps=   61 RMS= 0.69847E-02 Markov E=    -121.391774492369     t=     2612.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43085 E=    -121.384920580814     steps=   57 RMS= 0.61670E-02 Markov E=    -121.391774492369     t=     2612.6
guidesymopt> initial guidesym value for identity orientation=    -19.69347697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93659884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95797218     iterations=    12 aa      1.61791       -0.634075       -0.431025    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78969652     iterations=     6 aa     0.433304        -2.19796         1.85803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99457280     iterations=     7 aa     0.240855         1.72886       -0.570260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28315820     iterations=    11 aa     -2.05486       -0.853190       -0.181126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36318115     iterations=    13 aa    -0.365155        -2.24945        0.659788    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28315820     iterations=    12 aa    -0.156115         1.13353         2.10054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32689632     iterations=    10 aa    -0.725914E-01    0.896186        -1.24728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32689632     iterations=    11 aa    -0.139483        0.874012        -1.10308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32689632     iterations=    10 aa    -0.853681        0.222165         1.06976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91676530     iterations=     7 aa     0.278433        0.961193         2.53677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96388075     iterations=    10 aa      1.66372        0.281235        -2.21071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99594480     iterations=     8 aa      1.30406        -1.08976       -0.958494E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85368541     iterations=    14 aa    -0.734403E-01     1.67866        0.918807    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93659884     iterations=    15 aa     -1.05706       -0.250083       -0.973644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98179856     iterations=     7 aa     0.512248       -0.171677        -2.71308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95797218     iterations=    18 aa      1.70103        0.350877        0.421175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76375126     iterations=    19 aa     -1.23835         2.28502         1.04575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07114249     iterations=    12 aa     -2.56425         1.07811        0.834185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86067537     iterations=     9 aa     0.856674         1.28797       -0.867870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98179856     iterations=     8 aa    -0.370052        0.365952         2.56903    
guidesymopt> BEST orientation guidesym value     -20.93659884     for aa     -1.057059271       -0.2500834774       -0.9736442259     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3849206     RMS=    0.6166990911E-02
guidesymcheck> mean and sd:         0.3978006793        0.3463304160 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.6171787871        1.6171787871       -3.8960550031
      40        1.6689987509        1.6689987509       -3.5759070680
guidesymcheck> suggest replacing atom       40 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43086 E=     -120.5182767042 steps=   90 RMS= 0.66645E-02                               t=     2612.7
guidesymcheck> suggest replacing atom       59 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43087 E=     -120.8449606875 steps=   88 RMS= 0.76431E-02                               t=     2612.7
guidesymcheck> mean and sd:         0.4016446368        0.3300803106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4484061171        1.5496115010       -3.6848844741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43088 E=    -120.599939625444     steps=   81 RMS= 0.65700E-02 Markov E=    -121.384920580814     t=     2612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43089 E=    -121.259032981486     steps=  112 RMS= 0.74336E-02 Markov E=    -121.384920580814     t=     2612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43090 E=    -121.385157047887     steps=   57 RMS= 0.64730E-02 Markov E=    -121.384920580814     t=     2612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43091 E=    -120.462398959035     steps=   84 RMS= 0.66228E-02 Markov E=    -121.385157047887     t=     2612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43092 E=    -120.088512587460     steps=   75 RMS= 0.68533E-02 Markov E=    -121.385157047887     t=     2613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43093 E=    -121.223338593353     steps=   62 RMS= 0.74812E-02 Markov E=    -121.385157047887     t=     2613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43094 E=    -121.385234717609     steps=   50 RMS= 0.67716E-02 Markov E=    -121.385157047887     t=     2613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43095 E=    -120.610328215193     steps=   79 RMS= 0.77483E-02 Markov E=    -121.385234717609     t=     2613.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43096 E=    -121.271812859567     steps=  119 RMS= 0.59489E-02 Markov E=    -121.385234717609     t=     2613.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43097 E=    -119.398557194921     steps=  104 RMS= 0.71933E-02 Markov E=    -121.385234717609     t=     2613.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43098 E=    -120.052711244694     steps=   95 RMS= 0.77939E-02 Markov E=    -121.385234717609     t=     2613.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43099 E=    -120.013088046594     steps=  120 RMS= 0.61860E-02 Markov E=    -121.385234717609     t=     2613.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43100 E=    -120.634619388832     steps=   71 RMS= 0.58843E-02 Markov E=    -121.385234717609     t=     2613.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43101 E=    -121.070607406500     steps=   91 RMS= 0.77787E-02 Markov E=    -121.385234717609     t=     2613.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43102 E=    -120.013969700828     steps=  109 RMS= 0.62291E-02 Markov E=    -121.385234717609     t=     2613.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43103 E=    -120.548905294826     steps=   87 RMS= 0.77409E-02 Markov E=    -121.385234717609     t=     2613.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43104 E=    -119.917930599139     steps=  138 RMS= 0.72595E-02 Markov E=    -121.385234717609     t=     2613.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43105 E=    -121.030623146685     steps=   61 RMS= 0.48060E-02 Markov E=    -121.385234717609     t=     2613.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43106 E=    -120.730208048686     steps=   76 RMS= 0.65771E-02 Markov E=    -121.385234717609     t=     2613.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43107 E=    -121.384144659790     steps=   55 RMS= 0.73878E-02 Markov E=    -121.385234717609     t=     2613.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43108 E=    -119.726403013367     steps=   99 RMS= 0.73643E-02 Markov E=    -121.384144659790     t=     2613.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43109 E=    -120.410912737101     steps=   67 RMS= 0.78676E-02 Markov E=    -121.384144659790     t=     2613.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43110 E=    -120.678238763932     steps=  131 RMS= 0.66505E-02 Markov E=    -121.384144659790     t=     2613.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43111 E=    -120.218287614694     steps=   94 RMS= 0.78465E-02 Markov E=    -121.384144659790     t=     2613.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43112 E=    -120.862401582128     steps=  101 RMS= 0.64442E-02 Markov E=    -121.384144659790     t=     2614.0
guidesymopt> initial guidesym value for identity orientation=    -19.76222712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57301010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83739842     iterations=     6 aa     0.311961E-01     1.29099        0.809882E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27723053     iterations=    15 aa    -0.765517        0.699231E-01    0.991785    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31811049     iterations=    11 aa     0.751293        0.538338        0.611461E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14242579     iterations=    11 aa     0.338060         2.87788       -0.143456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27723053     iterations=     9 aa     -3.28121        -1.00631        -1.04360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87151645     iterations=     8 aa      1.01113        -1.47827       -0.353654    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57301010     iterations=    13 aa    -0.627916       -0.812976        0.287140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61257090     iterations=     7 aa     0.904831         2.54461         1.08100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97472225     iterations=     8 aa     -1.67814        -1.99673       -0.216509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37321381     iterations=    13 aa     0.269342        0.869833        0.781274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78897799     iterations=    16 aa      1.29317        0.883675        0.563264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83650822     iterations=     8 aa      2.29832         1.47257       -0.731462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29212301     iterations=     5 aa     0.212705        -2.32472       -0.519363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27723053     iterations=    12 aa      1.57733        -1.83358       -0.229591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24247022     iterations=     7 aa    -0.395353        -1.23055        -1.54328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24247022     iterations=    16 aa    -0.747309        -1.18493        -1.96404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83942175     iterations=    13 aa      1.50437         1.00175       -0.516970    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57301010     iterations=     8 aa    -0.310228        -1.02127        0.945074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29212301     iterations=    19 aa    -0.169137        -2.37098       -0.676929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87935049     iterations=    17 aa     -1.84587       -0.683592        -1.65422    
guidesymopt> BEST orientation guidesym value     -20.57301010     for aa     -1.088690102       -0.1099585743        -1.186843027     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8624016     RMS=    0.6444211418E-02
guidesymcheck> mean and sd:         0.4186964046        0.2921875588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4041327696        1.4041327696       -3.5733446555
guidesymcheck> mean and sd:         0.4225856116        0.3013672192 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4165269304        1.7254666122       -3.7044541733
      51        1.4756314370        1.8692495972       -3.6371880641
guidesymcheck> suggest replacing atom       51 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43113 E=     -120.0830922652 steps=  147 RMS= 0.78504E-02                               t=     2614.1
guidesymcheck> suggest replacing atom       25 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43114 E=     -119.5769973577 steps=   56 RMS= 0.67402E-02                               t=     2614.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43115 E=    -119.837309131707     steps=  109 RMS= 0.60251E-02 Markov E=    -120.862401582128     t=     2614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43116 E=    -120.862343746892     steps=   76 RMS= 0.51242E-02 Markov E=    -120.862401582128     t=     2614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43117 E=    -120.782857806544     steps=  109 RMS= 0.69483E-02 Markov E=    -120.862343746892     t=     2614.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43118 E=    -119.614449289877     steps=   65 RMS= 0.57879E-02 Markov E=    -120.862343746892     t=     2614.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43119 E=    -119.900129375389     steps=   90 RMS= 0.76625E-02 Markov E=    -120.862343746892     t=     2614.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43120 E=    -118.278438015024     steps=   87 RMS= 0.73247E-02 Markov E=    -120.862343746892     t=     2614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43121 E=    -120.221049970749     steps=  107 RMS= 0.65721E-02 Markov E=    -120.862343746892     t=     2614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43122 E=    -120.412481275777     steps=   82 RMS= 0.57138E-02 Markov E=    -120.862343746892     t=     2614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43123 E=    -118.488303992314     steps=  126 RMS= 0.60386E-02 Markov E=    -120.862343746892     t=     2614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43124 E=    -120.290080652679     steps=   66 RMS= 0.65493E-02 Markov E=    -120.862343746892     t=     2614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43125 E=    -119.917968778447     steps=  103 RMS= 0.59030E-02 Markov E=    -120.862343746892     t=     2614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43126 E=    -119.927808944875     steps=   93 RMS= 0.70858E-02 Markov E=    -120.862343746892     t=     2614.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43127 E=    -120.914616324671     steps=   66 RMS= 0.74650E-02 Markov E=    -120.862343746892     t=     2614.8
guidesymopt> initial guidesym value for identity orientation=    -19.84743039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08841333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85809171     iterations=     8 aa      1.66672       -0.924758        -1.43624    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19344997     iterations=    13 aa    -0.525061        -1.13901        -2.25775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26523818     iterations=     9 aa     -1.51159        -1.35986       -0.969345E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84873784     iterations=    13 aa      2.38027       -0.321828       -0.297796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97589834     iterations=     5 aa     0.553367       -0.244795        -1.82445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19344997     iterations=    13 aa     0.500881       -0.846872       -0.528733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19421248     iterations=    16 aa     0.148151       -0.987882        -1.11265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76512090     iterations=    12 aa      1.44310        -1.89002        0.947610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13639593     iterations=    13 aa     -1.04367        -1.17392         2.69058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19344997     iterations=    12 aa     0.968286         2.33019        -1.24866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08841333     iterations=     8 aa    -0.201197       -0.571837E-01     1.20888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13639593     iterations=     7 aa     -1.18531       -0.324665         1.74730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83974942     iterations=     9 aa      1.25296       -0.987280       -0.906260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64590993     iterations=    12 aa     0.531596         1.39593       -0.950539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82311546     iterations=    12 aa      1.06434       -0.813883       -0.748081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19344997     iterations=    16 aa      1.04114       -0.760619E-01     1.23778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11252766     iterations=    12 aa    -0.121213         2.79641       -0.596398E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.36877764     iterations=    17 aa     0.465372        -2.37147        0.935284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11252766     iterations=     9 aa     0.121851       -0.324554        0.382297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13639593     iterations=    10 aa      2.11004         1.29854         1.37844    
guidesymopt> BEST orientation guidesym value     -20.36877764     for aa     0.4653722431        -2.371465497        0.9352838138     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9146163     RMS=    0.7464952092E-02
guidesymcheck> mean and sd:         0.5135036956        0.3692370009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6332784657        1.6332784657       -2.8900569320
guidesymcheck> mean and sd:         0.4883234292        0.3456700292 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43128 E=    -120.708289881185     steps=   70 RMS= 0.59306E-02 Markov E=    -120.914616324671     t=     2614.9
guidesymopt> initial guidesym value for identity orientation=    -19.86267832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22037308    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25635013     iterations=    12 aa    -0.253297        -1.15189        -1.61265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02342568     iterations=     7 aa    -0.975870        -1.16546        -1.98894    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39138061     iterations=    13 aa     -2.32813        0.308587       -0.869262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60675493     iterations=     7 aa     0.823575       -0.378859         2.18880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02342568     iterations=    13 aa     -1.77259       -0.710970        -2.69345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25635013     iterations=    13 aa    -0.448312        -1.15419        -1.88010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95466428     iterations=     8 aa     -1.16433       -0.173751         1.61196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95466428     iterations=     8 aa      1.48116        -1.49547       -0.497119E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38391964     iterations=    21 aa      1.03966       -0.160869        -1.75098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25635013     iterations=    11 aa     0.657290         2.23095        -1.09538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93993981     iterations=     8 aa     -1.36544         2.66200       -0.845758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90934488     iterations=     7 aa    -0.744882E-01   -0.273130        -2.55350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38391964     iterations=    19 aa     0.407669E-01    0.989921         1.35544    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39138061     iterations=    14 aa      2.44560        -1.78606         1.49409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13445218     iterations=    13 aa     0.579177        0.910664        -2.71880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08019742     iterations=    20 aa      1.69223         2.79873         1.04192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83513511     iterations=    10 aa     0.298312       -0.436347         2.41124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66124802     iterations=    12 aa     -1.62018        0.667408         2.02072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38391964     iterations=    14 aa     -2.25410         1.43127        -1.27724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90535852     iterations=     6 aa    -0.957950E-01    -2.75540        0.448064    
guidesymopt> BEST orientation guidesym value     -20.39138061     for aa      2.445598080        -1.786063484         1.494085028     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7082899     RMS=    0.5930586445E-02
guidesymcheck> mean and sd:         0.4496005058        0.3061497917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7522743590        1.7522743590       -3.5438037625
guidesymcheck> mean and sd:         0.4783752747        0.3589233079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.2685147827        3.1227241857       -3.4643022239
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43129 E=    -120.169036355859     steps=   81 RMS= 0.57493E-02 Markov E=    -120.708289881185     t=     2615.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43130 E=    -119.575722353886     steps=   81 RMS= 0.71796E-02 Markov E=    -120.708289881185     t=     2615.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43131 E=    -120.555413639938     steps=  158 RMS= 0.64413E-02 Markov E=    -120.708289881185     t=     2615.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43132 E=    -120.235831166903     steps=   83 RMS= 0.71290E-02 Markov E=    -120.708289881185     t=     2615.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43133 E=    -121.188637232336     steps=   79 RMS= 0.74919E-02 Markov E=    -120.708289881185     t=     2615.2
guidesymopt> initial guidesym value for identity orientation=    -19.92934307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05667390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06619881     iterations=    13 aa    -0.110921         2.06498       -0.436114    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31699057     iterations=    20 aa     0.904031       -0.533119        0.635947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07305220     iterations=    14 aa     -1.09505        -2.31863        -1.00653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70940095     iterations=     7 aa      1.16973        0.541441        -1.87972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07305220     iterations=     8 aa    -0.757457E-01    0.876517        -1.03452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74745145     iterations=    19 aa     -1.11635        -1.29306        -1.33462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26099014     iterations=     8 aa      2.20905       -0.598970        -1.27082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26099014     iterations=     9 aa     -1.09873       -0.393566       -0.813091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04236134     iterations=    15 aa    -0.569349E-01    0.245951        -1.98887    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70724670     iterations=    12 aa      1.74710        -2.12245         1.42321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65735131     iterations=     4 aa     -2.09604        -1.35621       -0.832322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26099014     iterations=     7 aa     -1.04074       -0.495317       -0.635799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26086953     iterations=     6 aa      1.01908        0.250560         2.16012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18496344     iterations=    13 aa    -0.138706E-01    -2.22664       -0.976114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26086953     iterations=    11 aa     -2.48664        -1.04977         1.16704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74851810     iterations=     9 aa     0.566009       -0.145598       -0.676921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70322794     iterations=    13 aa     0.766961E-01     1.34294        0.817052E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06619881     iterations=    10 aa      1.13224       -0.441609         1.41179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94591995     iterations=    15 aa    -0.854264       -0.924218       -0.877101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97368096     iterations=    11 aa     0.161556        0.413571        0.511458    
guidesymopt> BEST orientation guidesym value     -20.70724670     for aa      1.747103405        -2.122446760         1.423208562     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1886372     RMS=    0.7491860937E-02
guidesymcheck> mean and sd:         0.4559030025        0.3734244898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5863180590        1.5863180590       -3.3656199635
guidesymcheck> mean and sd:         0.4345004899        0.3205162533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6749151088        2.4328727858       -3.4703936668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43134 E=    -121.132165457401     steps=   88 RMS= 0.61948E-02 Markov E=    -121.188637232336     t=     2615.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.76924414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18490731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01468916     iterations=    14 aa      1.00851         2.85774       -0.340351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92471904     iterations=    17 aa     0.897277         1.53193        0.808324    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02099445     iterations=    17 aa    -0.418844         1.54173        -1.50426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66274372     iterations=    11 aa      1.45137         1.43995        0.671202    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.18490731     iterations=     7 aa     0.728654         2.42196       -0.853914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95127132     iterations=     8 aa      1.27585         1.48860       -0.845165    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.29831744     iterations=    13 aa    -0.936486         1.22861        -3.01532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88958915     iterations=    10 aa    -0.366430        -1.05590        -2.56744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88958915     iterations=     7 aa     -2.28745        -1.10218        0.895407    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.29831744     iterations=    13 aa      2.04847        -1.85923        -1.40240    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69916735     iterations=    10 aa     -2.24825         1.01901        -1.18522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95317924     iterations=    18 aa      2.11818        0.332253        -1.53509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01468916     iterations=     8 aa     0.137395       -0.201870       -0.482626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88060566     iterations=    12 aa     -1.99014        0.841536E-01     2.08758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81660494     iterations=    13 aa      2.64505         1.58752        0.238615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17360774     iterations=     8 aa      2.46411        0.138974        0.735870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88060566     iterations=    12 aa      1.23718        -1.21260        0.999739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92945176     iterations=    14 aa     0.105677         2.54698         1.91741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01636843     iterations=    14 aa     -1.19471        0.154224         1.21270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02099445     iterations=    13 aa      1.03984        -1.48112       -0.846107    
guidesymopt> BEST orientation guidesym value     -20.69916735     for aa     -2.248254898         1.019007511        -1.185218404     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1321655     RMS=    0.6194793291E-02
guidesymcheck> mean and sd:         0.4451968596        0.3571919528 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412800634        0.3459854639 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43135 E=    -120.661916670502     steps=  112 RMS= 0.79177E-02 Markov E=    -121.132165457401     t=     2615.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43136 E=    -119.971061183644     steps=   71 RMS= 0.63912E-02 Markov E=    -121.132165457401     t=     2615.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43137 E=    -121.131158205451     steps=   65 RMS= 0.73277E-02 Markov E=    -121.132165457401     t=     2615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43138 E=    -120.777900929833     steps=   92 RMS= 0.72710E-02 Markov E=    -121.131158205451     t=     2615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43139 E=    -121.058992706740     steps=  138 RMS= 0.75549E-02 Markov E=    -121.131158205451     t=     2615.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43140 E=    -121.133002673828     steps=   76 RMS= 0.78311E-02 Markov E=    -121.131158205451     t=     2615.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43141 E=    -120.074046904283     steps=   84 RMS= 0.72283E-02 Markov E=    -121.133002673828     t=     2615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43142 E=    -120.511044526091     steps=   89 RMS= 0.59783E-02 Markov E=    -121.133002673828     t=     2615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43143 E=    -120.388575635135     steps=  106 RMS= 0.79094E-02 Markov E=    -121.133002673828     t=     2615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43144 E=    -120.789191677629     steps=  101 RMS= 0.67556E-02 Markov E=    -121.133002673828     t=     2615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43145 E=    -121.368990432679     steps=   96 RMS= 0.59791E-02 Markov E=    -121.133002673828     t=     2615.9
guidesymopt> initial guidesym value for identity orientation=    -19.68521418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38282439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12057429     iterations=    15 aa     -2.39550        0.313590         1.17997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89223098     iterations=    16 aa     -2.33086         1.62922       -0.584146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72825730     iterations=    10 aa      1.66306       -0.128048       -0.460711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18394377     iterations=    11 aa    -0.334945         2.37770        0.842002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96049540     iterations=    15 aa     -1.95159       -0.858523        0.304927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12057429     iterations=     8 aa    -0.152631         2.14615       -0.330582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82482881     iterations=     9 aa     0.966921        -1.07632       -0.958771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91028652     iterations=     7 aa    -0.201145         1.71647        -2.22105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03854269     iterations=     6 aa     0.864263E-01    0.411558        -2.34317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34723252     iterations=     7 aa     -1.30387        0.903397        -2.44137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20889101     iterations=    14 aa      1.96041        -1.23022        0.472703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24218140     iterations=    24 aa    -0.685701       -0.196838       -0.484635E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10575819     iterations=    13 aa      2.54312        0.442563         2.17185    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38282439     iterations=    10 aa     -1.94701        0.895700        0.416390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70365116     iterations=    10 aa     -1.35345       -0.886947        0.654536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20889101     iterations=    13 aa      1.66972        -1.55869        0.276685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10575819     iterations=    12 aa     -1.20336        -1.39490        -1.02093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86760492     iterations=    12 aa     -2.01166        0.192120        -2.50580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89002431     iterations=    10 aa     0.295358        -1.18556        0.894619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03854269     iterations=     8 aa    -0.345597        0.178470E-01     1.07255    
guidesymopt> BEST orientation guidesym value     -20.38282439     for aa     -1.947009484        0.8956997587        0.4163898682     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3689904     RMS=    0.5979143049E-02
guidesymcheck> mean and sd:         0.4764635491        0.3455345832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5252822807        1.5252822807       -3.2735642124
guidesymcheck> mean and sd:         0.4593230473        0.3062859369 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3899614822        1.6971966193       -4.0225971335
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43146 E=    -120.087964501842     steps=  128 RMS= 0.56917E-02 Markov E=    -121.368990432679     t=     2616.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43147 E=    -119.962902177930     steps=   73 RMS= 0.61773E-02 Markov E=    -121.368990432679     t=     2616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43148 E=    -120.357711433082     steps=   69 RMS= 0.75568E-02 Markov E=    -121.368990432679     t=     2616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43149 E=    -120.362327642955     steps=  140 RMS= 0.79050E-02 Markov E=    -121.368990432679     t=     2616.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43150 E=    -119.985564881834     steps=  108 RMS= 0.55599E-02 Markov E=    -121.368990432679     t=     2616.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43151 E=    -120.481783375557     steps=  101 RMS= 0.63926E-02 Markov E=    -121.368990432679     t=     2616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43152 E=    -120.706788495949     steps=   95 RMS= 0.65286E-02 Markov E=    -121.368990432679     t=     2616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43153 E=    -119.531071058374     steps=  100 RMS= 0.68266E-02 Markov E=    -121.368990432679     t=     2616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43154 E=    -119.422560382483     steps=  119 RMS= 0.77534E-02 Markov E=    -121.368990432679     t=     2616.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43155 E=    -120.883338435541     steps=   95 RMS= 0.74028E-02 Markov E=    -121.368990432679     t=     2616.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43156 E=    -120.815357971957     steps=   90 RMS= 0.74561E-02 Markov E=    -121.368990432679     t=     2616.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43157 E=    -121.276773710991     steps=  121 RMS= 0.64745E-02 Markov E=    -121.368990432679     t=     2616.6
guidesymopt> initial guidesym value for identity orientation=    -19.94812265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47523080    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53534963     iterations=    16 aa     0.244359       -0.997035         1.98533    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65173141     iterations=    12 aa     0.324562        -2.44283         1.13274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49533765     iterations=    10 aa      2.46219       -0.122262E-01    0.797509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98306653     iterations=    17 aa     -1.08082        -1.63668         1.62564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47523080     iterations=    10 aa    -0.380042        -2.30657       -0.916549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14708512     iterations=     8 aa     0.153713        -1.93473         2.05210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22788123     iterations=    13 aa     0.330770        -1.06253       -0.339665E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99652326     iterations=    12 aa      1.78037         1.07218        -1.28421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47523080     iterations=     8 aa    -0.325125E-01     1.03367        -1.18515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47523080     iterations=    11 aa      2.39669        0.287152         1.07611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13787309     iterations=    10 aa    -0.411614        0.701630E-01     1.34994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13787309     iterations=    15 aa     0.185424        0.440985        -2.19857    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99404888     iterations=    10 aa     0.517226E-01   -0.554648E-02     1.14824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61235035     iterations=     9 aa     0.532842       -0.719109       -0.304246    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65173141     iterations=    12 aa     0.502361        0.845879        0.776363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53534963     iterations=     8 aa      2.07102         1.01873       -0.293999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99652326     iterations=    13 aa     0.114168        -1.28858        0.260957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07826610     iterations=     8 aa     0.966971        0.648740        -1.59070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47523080     iterations=     7 aa     -1.04626        0.153741         1.36599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45026641     iterations=    12 aa    -0.957169       -0.341386       -0.733694    
guidesymopt> BEST orientation guidesym value     -20.65173141     for aa     0.3245624966        -2.442828748         1.132742863     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2767737     RMS=    0.6474483389E-02
guidesymcheck> mean and sd:         0.4251882161        0.2758572995 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4245436598        0.2677103368 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.2632507834        2.1451351906       -3.5877227192
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43158 E=    -120.425500854608     steps=  106 RMS= 0.37878E-02 Markov E=    -121.276773710991     t=     2616.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43159 E=    -121.569684656735     steps=   91 RMS= 0.65105E-02 Markov E=    -121.276773710991     t=     2616.8
guidesymopt> initial guidesym value for identity orientation=    -19.88701005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79973572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50017010     iterations=    22 aa      1.08802        -1.11719        -2.72234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98622128     iterations=    14 aa      1.10140       -0.869813         1.59458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44504847     iterations=    13 aa     0.724188        -1.17071         2.59040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50017010     iterations=     6 aa     0.940057        0.478581       -0.542144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86862842     iterations=     8 aa     -1.87419       -0.562386         1.78490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95634169     iterations=    11 aa     -1.21131         2.74634        0.345841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88414445     iterations=    12 aa    -0.305608        0.979590        0.858292    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79973572     iterations=    11 aa      1.04254       -0.155481         1.18426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59134655     iterations=     8 aa     0.649840E-01    -2.38607       -0.758214    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79973572     iterations=     8 aa     0.242069        -1.00352       -0.982976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98518007     iterations=    11 aa      1.52190       -0.918719       -0.316958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05285830     iterations=    13 aa     0.218466       -0.991074        0.482863E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13029838     iterations=     7 aa     0.352541        0.488926        -3.03106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57098381     iterations=    13 aa      1.71391        -1.29345        0.203724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59134655     iterations=     9 aa     0.592137         1.00230        -2.39040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46997814     iterations=    11 aa    -0.933690       -0.590949       -0.400296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95634169     iterations=     7 aa    -0.128192       -0.226079        0.309948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46997814     iterations=    28 aa    -0.998565       -0.495391       -0.585962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00324389     iterations=     9 aa     0.430104        0.236073        0.172495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94809729     iterations=    10 aa     0.142943       -0.393958E-01     2.26460    
guidesymopt> BEST orientation guidesym value     -20.79973572     for aa      1.042542342       -0.1554805566         1.184257811     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5696847     RMS=    0.6510461257E-02
guidesymcheck> mean and sd:         0.4315820640        0.3373313008 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4035028579        0.2973240778 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43160 E=    -119.162819292836     steps=  240 RMS= 0.73352E-02 Markov E=    -121.569684656735     t=     2617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43161 E=    -120.860924424650     steps=   65 RMS= 0.78654E-02 Markov E=    -121.569684656735     t=     2617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43162 E=    -121.394980115364     steps=   72 RMS= 0.76203E-02 Markov E=    -121.569684656735     t=     2617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43163 E=    -121.569059467991     steps=   63 RMS= 0.75452E-02 Markov E=    -121.569684656735     t=     2617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43164 E=    -119.597740157780     steps=   66 RMS= 0.61630E-02 Markov E=    -121.569059467991     t=     2617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43165 E=    -121.386380147235     steps=   97 RMS= 0.70149E-02 Markov E=    -121.569059467991     t=     2617.2
guidesymopt> initial guidesym value for identity orientation=    -19.78795311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79041968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96366444     iterations=     6 aa      2.04316         2.35603        0.265469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51397948     iterations=    10 aa     -1.82559        -1.06485       -0.296481    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51397948     iterations=    28 aa      1.18932       -0.266716        -1.78187    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79041968     iterations=    12 aa     -1.96000        0.951987        0.381947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51397948     iterations=    13 aa     -1.01904        -1.85826        0.352765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56398902     iterations=    19 aa      1.01000        -2.05838       -0.317336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87747915     iterations=     8 aa     0.458445        0.787233        -1.44947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83290939     iterations=     8 aa    -0.609347        0.594534        -1.61831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51397948     iterations=    19 aa    -0.407743         1.20621         1.99854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78081802     iterations=    10 aa     0.623999        0.630427        -1.01705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83559853     iterations=     8 aa     -1.39216       -0.173673E-01    0.216223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90948706     iterations=     8 aa      1.38329       -0.689156       -0.587644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96605436     iterations=    20 aa      2.88759        0.173808        0.438223    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79041968     iterations=    10 aa      1.14073        0.402164         2.02519    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79041968     iterations=    16 aa     -1.05262        -1.05423        -2.76751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51397948     iterations=    25 aa     -1.88867       -0.964153       -0.363104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51397948     iterations=    12 aa      1.03067        0.319544       -0.858698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87747915     iterations=    14 aa     0.332556        0.816908        -1.18768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56055720     iterations=    18 aa     0.132595        -1.17716         1.74722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79129998     iterations=    10 aa    -0.444643       -0.238242        -1.53118    
guidesymopt> BEST orientation guidesym value     -20.79041968     for aa     -1.959997291        0.9519874591        0.3819473029     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3863801     RMS=    0.7014935678E-02
guidesymcheck> mean and sd:         0.4185956826        0.3137325659 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4272344321        0.3513893379 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.5069124996        1.5692319503       -3.3681263814
      31        1.6084680861        2.4497307584       -3.3711607935
guidesymcheck> suggest replacing atom       31 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43166 E=     -120.4942034652 steps=   60 RMS= 0.44575E-02                               t=     2617.3
guidesymcheck> suggest replacing atom       52 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43167 E=     -120.2693202593 steps=   90 RMS= 0.79714E-02                               t=     2617.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43168 E=    -120.334363131005     steps=  106 RMS= 0.65725E-02 Markov E=    -121.386380147235     t=     2617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43169 E=    -120.054456150154     steps=  119 RMS= 0.54522E-02 Markov E=    -121.386380147235     t=     2617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43170 E=    -120.980712161648     steps=   77 RMS= 0.66272E-02 Markov E=    -121.386380147235     t=     2617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43171 E=    -120.874704692925     steps=   77 RMS= 0.48238E-02 Markov E=    -121.386380147235     t=     2617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43172 E=    -120.972031980661     steps=   61 RMS= 0.70338E-02 Markov E=    -121.386380147235     t=     2617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43173 E=    -121.579399359492     steps=  115 RMS= 0.79129E-02 Markov E=    -121.386380147235     t=     2617.6
guidesymopt> initial guidesym value for identity orientation=    -19.74623104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46470283    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46470283     iterations=     9 aa      2.30249       -0.198906        0.809590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94093464     iterations=     9 aa    -0.145587        0.400301       -0.592443    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66520896     iterations=    12 aa      1.73030         2.09287        -1.40139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51437661     iterations=    13 aa      1.61619         1.34818       -0.301234E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46470283     iterations=     7 aa     -1.11948       -0.635756         2.41872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03527881     iterations=    10 aa     -2.85486        0.767990       -0.653903E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89037234     iterations=    23 aa    -0.704785         1.41588         1.18266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49659580     iterations=    15 aa      1.13037       -0.728028E-01    -1.47710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94367378     iterations=     6 aa      2.33781        0.651861        -2.25803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49659580     iterations=     9 aa     0.541921        0.876897        0.481793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03527881     iterations=    15 aa     -2.89628       -0.673864        0.124526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86989144     iterations=    24 aa    -0.507642        -1.18808         2.49222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51437661     iterations=    11 aa      1.96911        0.810690       -0.393468    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01839852     iterations=    15 aa     -2.59945       -0.422739       -0.163843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10876092     iterations=    19 aa     -1.07652         2.53891        0.766173    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66520896     iterations=     9 aa      1.08829        0.171442         1.71702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88947159     iterations=     8 aa    -0.877831        0.980345        0.762186    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66520896     iterations=    15 aa     -1.03724        -1.01897        -2.80510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98770063     iterations=    12 aa      1.38714       -0.540008       -0.408551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51184427     iterations=    22 aa    -0.977591         2.97087        -1.42581    
guidesymopt> BEST orientation guidesym value     -20.66520896     for aa     -1.037237640        -1.018974177        -2.805099375     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5793994     RMS=    0.7912918077E-02
guidesymcheck> mean and sd:         0.4355752907        0.3356801259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7035500283        1.7035500283       -3.6835680085
guidesymcheck> mean and sd:         0.4349063059        0.3138436884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43174 E=    -120.333201189305     steps=   70 RMS= 0.64086E-02 Markov E=    -121.579399359492     t=     2617.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43175 E=    -120.064012975561     steps=   56 RMS= 0.75851E-02 Markov E=    -121.579399359492     t=     2617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43176 E=    -121.580009132570     steps=   54 RMS= 0.56285E-02 Markov E=    -121.579399359492     t=     2617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43177 E=    -121.024961088780     steps=   99 RMS= 0.78875E-02 Markov E=    -121.580009132570     t=     2617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43178 E=    -121.579076433973     steps=   83 RMS= 0.66744E-02 Markov E=    -121.580009132570     t=     2617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43179 E=    -120.060155211017     steps=   88 RMS= 0.70226E-02 Markov E=    -121.579076433973     t=     2617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43180 E=    -121.579541407247     steps=   57 RMS= 0.72865E-02 Markov E=    -121.579076433973     t=     2618.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43181 E=    -121.345521278131     steps=  119 RMS= 0.59631E-02 Markov E=    -121.579541407247     t=     2618.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43182 E=    -120.393575620322     steps=   85 RMS= 0.66172E-02 Markov E=    -121.579541407247     t=     2618.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43183 E=    -119.597911868760     steps=  128 RMS= 0.75582E-02 Markov E=    -121.579541407247     t=     2618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43184 E=    -119.812732569319     steps=   80 RMS= 0.63252E-02 Markov E=    -121.579541407247     t=     2618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43185 E=    -120.977503467727     steps=   55 RMS= 0.75717E-02 Markov E=    -121.579541407247     t=     2618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43186 E=    -121.535517105320     steps=   91 RMS= 0.73019E-02 Markov E=    -121.579541407247     t=     2618.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.74969117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77769295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93099312     iterations=    19 aa      2.67025        -1.49481       -0.719355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13198118     iterations=    10 aa     -2.67165         1.49995       -0.685736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40985182     iterations=    18 aa      2.27141       -0.259030        0.728496    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77769295     iterations=     9 aa     -1.60958         1.48642        0.651381E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49144787     iterations=     9 aa     -1.14930        -1.77945        0.245835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90991749     iterations=    14 aa      1.22861         2.05465       -0.483418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01735088     iterations=    10 aa     -1.62128        0.711776         1.29955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74346224     iterations=     7 aa     -1.39457        -1.53052         2.47031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89640898     iterations=    14 aa     -1.12682         1.41089         1.40662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13198118     iterations=    17 aa    -0.672608         3.37049       -0.503070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40985182     iterations=    17 aa     -1.08744       -0.188317         1.73000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99490406     iterations=     9 aa     0.610093         1.58047       -0.699956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94583771     iterations=     7 aa     0.837753        -1.04317         1.43859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13198118     iterations=     8 aa     0.593005       -0.277450        -2.91627    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77769295     iterations=    12 aa     -1.70676         1.37806        0.139928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99593870     iterations=    10 aa     0.104159       -0.149548        -1.32519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62289191     iterations=    15 aa     -2.15073       -0.927770       -0.329535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54490313     iterations=    14 aa      2.26293       -0.435444        -1.09706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40985182     iterations=     9 aa      2.19784       -0.503435        0.611451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13198118     iterations=    14 aa     0.409773        0.218467        -1.11109    
guidesymopt> BEST orientation guidesym value     -20.77769295     for aa     -1.706762216         1.378057557        0.1399279514     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5355171     RMS=    0.7301936683E-02
guidesymcheck> mean and sd:         0.4088055988        0.3076054396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4902200086        1.4902200086       -3.4014390986
guidesymcheck> mean and sd:         0.4301760486        0.3527899126 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.5584342697        3.0486542783       -3.4014390986
      52        1.7535040578        2.0098033379       -3.6630896894
guidesymcheck> suggest replacing atom       52 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43187 E=     -120.5141232807 steps=   62 RMS= 0.65426E-02                               t=     2618.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43188 E=     -120.0440357161 steps=   59 RMS= 0.79372E-02                               t=     2618.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43189 E=    -119.627033227717     steps=  112 RMS= 0.61857E-02 Markov E=    -121.535517105320     t=     2618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43190 E=    -121.579000704188     steps=   61 RMS= 0.65500E-02 Markov E=    -121.535517105320     t=     2618.5
guidesymopt> initial guidesym value for identity orientation=    -19.75698148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02665725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40305162     iterations=     7 aa      1.86252        -1.18552        0.236585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11363927     iterations=     9 aa      1.65230        0.603025        -1.82117    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52815118     iterations=     9 aa      2.22234        0.366921E-02   -0.903317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40305162     iterations=    10 aa    -0.966738        0.218213         1.02549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04788035     iterations=    10 aa      1.34715        -1.20144       -0.806601    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78710490     iterations=    14 aa     -1.92725        -2.08416         1.45915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06103329     iterations=    14 aa    -0.186351       -0.601253        0.725606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14654936     iterations=    11 aa     -2.87488       -0.409415E-01   -0.553987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06103329     iterations=    15 aa     0.304331       -0.688000         2.10173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81642148     iterations=     8 aa      1.74659        0.270852E-01     1.20557    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68610444     iterations=     6 aa     -2.38618       -0.360244        0.230450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52815118     iterations=    13 aa     -2.03454         1.86960         1.61301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52815118     iterations=    14 aa    -0.779330       -0.716061       -0.491505E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06103329     iterations=     8 aa    -0.284121       -0.550128        0.384802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52815118     iterations=    14 aa    -0.933270       -0.521981       -0.470696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96831284     iterations=    11 aa     0.261446         1.74412         2.04271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52815118     iterations=    11 aa      2.11774        0.423314       -0.684613    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78710490     iterations=    18 aa     -1.46986       -0.830692        -3.17334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65273272     iterations=    14 aa    -0.732564E-01    -2.46642        0.783328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52815118     iterations=     9 aa     -1.08351         2.22018         1.37291    
guidesymopt> BEST orientation guidesym value     -20.78710490     for aa     -1.927252176        -2.084155983         1.459146298     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5790007     RMS=    0.6550004322E-02
guidesymcheck> mean and sd:         0.4157447757        0.3165769498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5594245476        1.5594245476       -3.4341990683
guidesymcheck> mean and sd:         0.4241084062        0.3435079851 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.5781729189        3.1375974665       -3.4341990683
      52        1.6687545794        1.9718027599       -3.6799380749
guidesymcheck> suggest replacing atom       52 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43191 E=     -120.5004903379 steps=   73 RMS= 0.66913E-02                               t=     2618.6
guidesymcheck> suggest replacing atom       31 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43192 E=     -120.3283992081 steps=   96 RMS= 0.58667E-02                               t=     2618.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43193 E=    -119.725686604926     steps=   93 RMS= 0.73257E-02 Markov E=    -121.579000704188     t=     2618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43194 E=    -119.253808127925     steps=   85 RMS= 0.72925E-02 Markov E=    -121.579000704188     t=     2618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43195 E=    -121.579401799014     steps=   62 RMS= 0.76033E-02 Markov E=    -121.579000704188     t=     2618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43196 E=    -121.579164571540     steps=   63 RMS= 0.74992E-02 Markov E=    -121.579401799014     t=     2618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43197 E=    -121.305340133966     steps=   59 RMS= 0.79742E-02 Markov E=    -121.579164571540     t=     2618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43198 E=    -120.625591902933     steps=   87 RMS= 0.52376E-02 Markov E=    -121.579164571540     t=     2618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43199 E=    -120.510067628288     steps=   66 RMS= 0.79578E-02 Markov E=    -121.579164571540     t=     2618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43200 E=    -120.457808741144     steps=   59 RMS= 0.69889E-02 Markov E=    -121.579164571540     t=     2618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43201 E=    -120.821394279875     steps=   87 RMS= 0.64801E-02 Markov E=    -121.579164571540     t=     2619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43202 E=    -121.578402097019     steps=   60 RMS= 0.70316E-02 Markov E=    -121.579164571540     t=     2619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43203 E=    -120.386790426283     steps=   91 RMS= 0.47796E-02 Markov E=    -121.578402097019     t=     2619.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43204 E=    -121.579144851721     steps=   87 RMS= 0.60602E-02 Markov E=    -121.578402097019     t=     2619.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43205 E=    -121.579475607380     steps=   75 RMS= 0.64382E-02 Markov E=    -121.579144851721     t=     2619.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43206 E=    -120.383625028761     steps=  176 RMS= 0.58759E-02 Markov E=    -121.579475607380     t=     2619.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43207 E=    -119.774386832242     steps=  119 RMS= 0.64678E-02 Markov E=    -121.579475607380     t=     2619.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43208 E=    -119.794191243768     steps=   80 RMS= 0.79283E-02 Markov E=    -121.579475607380     t=     2619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43209 E=    -118.536409108929     steps=  115 RMS= 0.72796E-02 Markov E=    -121.579475607380     t=     2619.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43210 E=    -120.466714919489     steps=   62 RMS= 0.77915E-02 Markov E=    -121.579475607380     t=     2619.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43211 E=    -120.729719981758     steps=  106 RMS= 0.66899E-02 Markov E=    -121.579475607380     t=     2619.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43212 E=    -121.578991583934     steps=   67 RMS= 0.63317E-02 Markov E=    -121.579475607380     t=     2619.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43213 E=    -121.578524287055     steps=   59 RMS= 0.79325E-02 Markov E=    -121.578991583934     t=     2619.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43214 E=    -121.578643591928     steps=   62 RMS= 0.74204E-02 Markov E=    -121.578524287055     t=     2619.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43215 E=    -120.028356331099     steps=   87 RMS= 0.52550E-02 Markov E=    -121.578643591928     t=     2619.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43216 E=    -119.597935193941     steps=  147 RMS= 0.71267E-02 Markov E=    -121.578643591928     t=     2619.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43217 E=    -120.997218036058     steps=   67 RMS= 0.74640E-02 Markov E=    -121.578643591928     t=     2619.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43218 E=    -120.883155755989     steps=  137 RMS= 0.66697E-02 Markov E=    -121.578643591928     t=     2619.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43219 E=    -119.917882288510     steps=  148 RMS= 0.71451E-02 Markov E=    -121.578643591928     t=     2620.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43220 E=    -120.720259710778     steps=  103 RMS= 0.54211E-02 Markov E=    -121.578643591928     t=     2620.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43221 E=    -121.306167529734     steps=  101 RMS= 0.63225E-02 Markov E=    -121.578643591928     t=     2620.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43222 E=    -121.579876019557     steps=   63 RMS= 0.50467E-02 Markov E=    -121.578643591928     t=     2620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43223 E=    -121.579277574421     steps=   50 RMS= 0.63545E-02 Markov E=    -121.579876019557     t=     2620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43224 E=    -120.245324989398     steps=   65 RMS= 0.35404E-02 Markov E=    -121.579277574421     t=     2620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43225 E=    -121.579114256470     steps=   62 RMS= 0.58020E-02 Markov E=    -121.579277574421     t=     2620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43226 E=    -119.626991372340     steps=   79 RMS= 0.68669E-02 Markov E=    -121.579114256470     t=     2620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43227 E=    -120.147620608111     steps=  131 RMS= 0.64035E-02 Markov E=    -121.579114256470     t=     2620.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43228 E=    -120.876109636465     steps=   82 RMS= 0.77144E-02 Markov E=    -121.579114256470     t=     2620.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43229 E=    -120.482066046496     steps=   72 RMS= 0.67607E-02 Markov E=    -121.579114256470     t=     2620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43230 E=    -120.853519067078     steps=   92 RMS= 0.72602E-02 Markov E=    -121.579114256470     t=     2620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43231 E=    -120.122187159753     steps=  105 RMS= 0.61852E-02 Markov E=    -121.579114256470     t=     2620.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43232 E=    -121.577722243529     steps=   71 RMS= 0.73616E-02 Markov E=    -121.579114256470     t=     2620.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43233 E=    -121.579623398216     steps=   80 RMS= 0.67298E-02 Markov E=    -121.577722243529     t=     2620.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43234 E=    -119.425793121020     steps=   89 RMS= 0.76077E-02 Markov E=    -121.579623398216     t=     2620.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43235 E=    -119.122059241194     steps=  135 RMS= 0.77518E-02 Markov E=    -121.579623398216     t=     2620.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43236 E=    -120.414820775860     steps=   63 RMS= 0.50606E-02 Markov E=    -121.579623398216     t=     2620.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43237 E=    -121.305234561326     steps=   63 RMS= 0.78359E-02 Markov E=    -121.579623398216     t=     2620.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43238 E=    -120.913896570516     steps=   93 RMS= 0.79283E-02 Markov E=    -121.579623398216     t=     2621.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43239 E=    -120.985275674238     steps=   67 RMS= 0.63684E-02 Markov E=    -121.579623398216     t=     2621.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43240 E=    -120.116010621207     steps=  123 RMS= 0.77844E-02 Markov E=    -121.579623398216     t=     2621.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43241 E=    -120.877402314244     steps=  104 RMS= 0.51941E-02 Markov E=    -121.579623398216     t=     2621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43242 E=    -121.232545649350     steps=  149 RMS= 0.74496E-02 Markov E=    -121.579623398216     t=     2621.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43243 E=    -121.242465294592     steps=   58 RMS= 0.71562E-02 Markov E=    -121.579623398216     t=     2621.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43244 E=    -119.636417209222     steps=   85 RMS= 0.79547E-02 Markov E=    -121.579623398216     t=     2621.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43245 E=    -118.519549081415     steps=   96 RMS= 0.66863E-02 Markov E=    -121.579623398216     t=     2621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43246 E=    -120.947382074448     steps=   97 RMS= 0.63698E-02 Markov E=    -121.579623398216     t=     2621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43247 E=    -121.579807448298     steps=   52 RMS= 0.60810E-02 Markov E=    -121.579623398216     t=     2621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43248 E=    -119.539806736980     steps=   93 RMS= 0.67267E-02 Markov E=    -121.579807448298     t=     2621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43249 E=    -120.529420318190     steps=  105 RMS= 0.77625E-02 Markov E=    -121.579807448298     t=     2621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43250 E=    -119.835122504945     steps=   95 RMS= 0.72385E-02 Markov E=    -121.579807448298     t=     2621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43251 E=    -121.603151514720     steps=   75 RMS= 0.55867E-02 Markov E=    -121.579807448298     t=     2621.7
guidesymopt> initial guidesym value for identity orientation=    -19.77252490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61544366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38470910     iterations=    18 aa    -0.846284         1.12875        -2.98340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16586373     iterations=    16 aa     0.549335         2.26950         1.95202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05569943     iterations=    12 aa    -0.162243        -3.17418        0.309717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28480150     iterations=    19 aa     0.636917        0.853570        0.248168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89794712     iterations=     8 aa    -0.403084        -1.80195        -1.55143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09323676     iterations=    19 aa     0.900665E-01   -0.689484         1.92572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16586373     iterations=     9 aa     -1.01367        -1.30221         1.72700    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69172862     iterations=    17 aa     -2.35690       -0.727443         1.12882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82628445     iterations=    20 aa    -0.626979       -0.618033        -1.39729    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69172862     iterations=    10 aa     0.911542       -0.358812        0.763228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61544366     iterations=     9 aa     0.441914         1.05927        -2.22356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84388616     iterations=    11 aa    -0.473851        -2.29575         1.42489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88172842     iterations=    19 aa     0.957875        0.801260E-01   -0.976991E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84388616     iterations=     9 aa    -0.798600         2.36492        -1.60739    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69172862     iterations=    26 aa     0.384020         2.36372        -1.00087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38115797     iterations=     9 aa     0.858411        -1.10237         2.35977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61544366     iterations=    12 aa    -0.932254        0.173855         1.05371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98675169     iterations=    13 aa    -0.651410        0.658019        -1.28414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02705378     iterations=    12 aa     0.497866       -0.550156E-01   -0.552320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09323676     iterations=    13 aa    -0.581713       -0.169451       -0.817219    
guidesymopt> BEST orientation guidesym value     -20.69172862     for aa     0.9115420314       -0.3588120967        0.7632277689     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6031515     RMS=    0.5586740739E-02
guidesymcheck> mean and sd:         0.4337526016        0.3449695251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5691078362        1.5691078362       -3.4940531474
guidesymcheck> mean and sd:         0.4414910582        0.3509655693 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43252 E=    -120.610677873885     steps=   83 RMS= 0.61500E-02 Markov E=    -121.603151514720     t=     2621.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43253 E=    -120.674893753628     steps=   66 RMS= 0.75576E-02 Markov E=    -121.603151514720     t=     2621.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43254 E=    -120.615867241205     steps=   57 RMS= 0.63389E-02 Markov E=    -121.603151514720     t=     2621.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43255 E=    -120.905697057273     steps=   79 RMS= 0.58421E-02 Markov E=    -121.603151514720     t=     2621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43256 E=    -119.785277980298     steps=   94 RMS= 0.78949E-02 Markov E=    -121.603151514720     t=     2621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43257 E=    -120.540742917018     steps=   72 RMS= 0.69230E-02 Markov E=    -121.603151514720     t=     2622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43258 E=    -121.602554203297     steps=   95 RMS= 0.61961E-02 Markov E=    -121.603151514720     t=     2622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43259 E=    -121.602934530208     steps=   59 RMS= 0.55845E-02 Markov E=    -121.602554203297     t=     2622.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43260 E=    -118.411935494391     steps=  108 RMS= 0.61172E-02 Markov E=    -121.602934530208     t=     2622.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43261 E=    -120.610486238183     steps=   80 RMS= 0.64074E-02 Markov E=    -121.602934530208     t=     2622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43262 E=    -121.126043851390     steps=   67 RMS= 0.78870E-02 Markov E=    -121.602934530208     t=     2622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43263 E=    -120.803241308670     steps=  106 RMS= 0.79666E-02 Markov E=    -121.602934530208     t=     2622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43264 E=    -120.089904288651     steps=  151 RMS= 0.75369E-02 Markov E=    -121.602934530208     t=     2622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43265 E=    -120.884579381458     steps=   65 RMS= 0.58714E-02 Markov E=    -121.602934530208     t=     2622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43266 E=    -120.958733130506     steps=   51 RMS= 0.76817E-02 Markov E=    -121.602934530208     t=     2622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43267 E=    -120.400927375089     steps=   80 RMS= 0.75648E-02 Markov E=    -121.602934530208     t=     2622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43268 E=    -121.602320780305     steps=  132 RMS= 0.69559E-02 Markov E=    -121.602934530208     t=     2622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43269 E=    -121.602802288156     steps=   51 RMS= 0.59205E-02 Markov E=    -121.602320780305     t=     2622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43270 E=    -120.751318995508     steps=   77 RMS= 0.73460E-02 Markov E=    -121.602802288156     t=     2622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43271 E=    -120.099669216541     steps=  154 RMS= 0.49669E-02 Markov E=    -121.602802288156     t=     2622.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43272 E=    -120.797507896470     steps=   59 RMS= 0.68621E-02 Markov E=    -121.602802288156     t=     2622.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43273 E=    -119.311526487977     steps=  157 RMS= 0.73386E-02 Markov E=    -121.602802288156     t=     2622.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43274 E=    -118.216207021226     steps=  112 RMS= 0.75585E-02 Markov E=    -121.602802288156     t=     2622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43275 E=    -121.603017151477     steps=   52 RMS= 0.54406E-02 Markov E=    -121.602802288156     t=     2622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43276 E=    -119.157456532698     steps=  105 RMS= 0.78751E-02 Markov E=    -121.603017151477     t=     2623.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43277 E=    -120.616432493319     steps=   65 RMS= 0.65905E-02 Markov E=    -121.603017151477     t=     2623.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43278 E=    -120.829636201890     steps=   54 RMS= 0.64757E-02 Markov E=    -121.603017151477     t=     2623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43279 E=    -120.711576923429     steps=   64 RMS= 0.69991E-02 Markov E=    -121.603017151477     t=     2623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43280 E=    -119.625469107371     steps=   99 RMS= 0.53351E-02 Markov E=    -121.603017151477     t=     2623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43281 E=    -121.602322015652     steps=   58 RMS= 0.75118E-02 Markov E=    -121.603017151477     t=     2623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43282 E=    -121.602306810913     steps=   49 RMS= 0.76238E-02 Markov E=    -121.602322015652     t=     2623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43283 E=    -121.295695681385     steps=   65 RMS= 0.64904E-02 Markov E=    -121.602306810913     t=     2623.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43284 E=    -121.307437273844     steps=   77 RMS= 0.67178E-02 Markov E=    -121.602306810913     t=     2623.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43285 E=    -121.601333171163     steps=   66 RMS= 0.78469E-02 Markov E=    -121.602306810913     t=     2623.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43286 E=    -119.565515779035     steps=   91 RMS= 0.66668E-02 Markov E=    -121.601333171163     t=     2623.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43287 E=    -120.481656042871     steps=  105 RMS= 0.68735E-02 Markov E=    -121.601333171163     t=     2623.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43288 E=    -119.385482458036     steps=  119 RMS= 0.67738E-02 Markov E=    -121.601333171163     t=     2623.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43289 E=    -121.240129044684     steps=   65 RMS= 0.74015E-02 Markov E=    -121.601333171163     t=     2623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43290 E=    -120.167209710836     steps=   90 RMS= 0.66868E-02 Markov E=    -121.601333171163     t=     2623.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43291 E=    -121.285547810574     steps=   65 RMS= 0.79434E-02 Markov E=    -121.601333171163     t=     2623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43292 E=    -121.602828004858     steps=   50 RMS= 0.69944E-02 Markov E=    -121.601333171163     t=     2623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43293 E=    -121.601543812224     steps=   55 RMS= 0.76997E-02 Markov E=    -121.602828004858     t=     2623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43294 E=    -120.577290419451     steps=   68 RMS= 0.63426E-02 Markov E=    -121.601543812224     t=     2623.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43295 E=    -121.601919913262     steps=   52 RMS= 0.74934E-02 Markov E=    -121.601543812224     t=     2623.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43296 E=    -119.751385425131     steps=   91 RMS= 0.77375E-02 Markov E=    -121.601919913262     t=     2623.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43297 E=    -119.976071581091     steps=  113 RMS= 0.78750E-02 Markov E=    -121.601919913262     t=     2623.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43298 E=    -121.601997533787     steps=   59 RMS= 0.68662E-02 Markov E=    -121.601919913262     t=     2623.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43299 E=    -121.135082592596     steps=   56 RMS= 0.65820E-02 Markov E=    -121.601997533787     t=     2624.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43300 E=    -121.316600148651     steps=   65 RMS= 0.58002E-02 Markov E=    -121.601997533787     t=     2624.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43301 E=    -120.136091305764     steps=   81 RMS= 0.74192E-02 Markov E=    -121.601997533787     t=     2624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43302 E=    -120.520189042580     steps=  103 RMS= 0.74800E-02 Markov E=    -121.601997533787     t=     2624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43303 E=    -120.941756175243     steps=   58 RMS= 0.68121E-02 Markov E=    -121.601997533787     t=     2624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43304 E=    -119.249847088523     steps=   85 RMS= 0.62958E-02 Markov E=    -121.601997533787     t=     2624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43305 E=    -121.602426561218     steps=   50 RMS= 0.78384E-02 Markov E=    -121.601997533787     t=     2624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43306 E=    -121.602564296331     steps=   63 RMS= 0.71550E-02 Markov E=    -121.602426561218     t=     2624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43307 E=    -120.227812442413     steps=   97 RMS= 0.78872E-02 Markov E=    -121.602564296331     t=     2624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43308 E=    -119.658874053346     steps=   96 RMS= 0.53319E-02 Markov E=    -121.602564296331     t=     2624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43309 E=    -119.948343159192     steps=   92 RMS= 0.74006E-02 Markov E=    -121.602564296331     t=     2624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43310 E=    -121.601711836342     steps=   81 RMS= 0.77296E-02 Markov E=    -121.602564296331     t=     2624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43311 E=    -121.603014959280     steps=   70 RMS= 0.48243E-02 Markov E=    -121.601711836342     t=     2624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43312 E=    -120.068507322851     steps=  120 RMS= 0.49238E-02 Markov E=    -121.603014959280     t=     2624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43313 E=    -121.602820049335     steps=  129 RMS= 0.59203E-02 Markov E=    -121.603014959280     t=     2624.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43314 E=    -119.921301447059     steps=  169 RMS= 0.79714E-02 Markov E=    -121.602820049335     t=     2624.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43315 E=    -121.601852823078     steps=   47 RMS= 0.71444E-02 Markov E=    -121.602820049335     t=     2624.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43316 E=    -120.262026384796     steps=   79 RMS= 0.66586E-02 Markov E=    -121.601852823078     t=     2624.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43317 E=    -118.969094917590     steps=   91 RMS= 0.75277E-02 Markov E=    -121.601852823078     t=     2624.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43318 E=    -120.244020660791     steps=   94 RMS= 0.62986E-02 Markov E=    -121.601852823078     t=     2625.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43319 E=    -120.073958050846     steps=  107 RMS= 0.75735E-02 Markov E=    -121.601852823078     t=     2625.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43320 E=    -119.658454387651     steps=   76 RMS= 0.64717E-02 Markov E=    -121.601852823078     t=     2625.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43321 E=    -120.035176065340     steps=   72 RMS= 0.65180E-02 Markov E=    -121.601852823078     t=     2625.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43322 E=    -120.482431318280     steps=   82 RMS= 0.73080E-02 Markov E=    -121.601852823078     t=     2625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43323 E=    -121.602432969562     steps=   43 RMS= 0.63636E-02 Markov E=    -121.601852823078     t=     2625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43324 E=    -121.603071040641     steps=   66 RMS= 0.43052E-02 Markov E=    -121.602432969562     t=     2625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43325 E=    -121.603098194771     steps=   63 RMS= 0.51237E-02 Markov E=    -121.603071040641     t=     2625.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43326 E=    -120.520423288438     steps=   98 RMS= 0.59137E-02 Markov E=    -121.603098194771     t=     2625.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43327 E=    -119.394624929877     steps=   93 RMS= 0.70823E-02 Markov E=    -121.603098194771     t=     2625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43328 E=    -120.507132454716     steps=   65 RMS= 0.77385E-02 Markov E=    -121.603098194771     t=     2625.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43329 E=    -119.415436231438     steps=   84 RMS= 0.78839E-02 Markov E=    -121.603098194771     t=     2625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43330 E=    -121.602809624519     steps=   52 RMS= 0.54835E-02 Markov E=    -121.603098194771     t=     2625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43331 E=    -121.602359662534     steps=   56 RMS= 0.73051E-02 Markov E=    -121.602809624519     t=     2625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43332 E=    -121.053461675356     steps=  130 RMS= 0.56826E-02 Markov E=    -121.602359662534     t=     2625.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43333 E=    -121.602345412405     steps=   57 RMS= 0.65021E-02 Markov E=    -121.602359662534     t=     2625.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43334 E=    -120.772860901547     steps=   66 RMS= 0.53097E-02 Markov E=    -121.602345412405     t=     2625.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43335 E=    -120.107404132599     steps=  101 RMS= 0.61063E-02 Markov E=    -121.602345412405     t=     2625.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43336 E=    -118.365121933976     steps=   99 RMS= 0.73853E-02 Markov E=    -121.602345412405     t=     2625.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43337 E=    -120.056060514381     steps=   79 RMS= 0.64429E-02 Markov E=    -121.602345412405     t=     2625.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43338 E=    -121.060037935465     steps=   74 RMS= 0.69819E-02 Markov E=    -121.602345412405     t=     2625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43339 E=    -119.824808946893     steps=   63 RMS= 0.73486E-02 Markov E=    -121.602345412405     t=     2625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43340 E=    -120.609476165467     steps=  114 RMS= 0.59230E-02 Markov E=    -121.602345412405     t=     2626.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43341 E=    -121.601653390941     steps=   51 RMS= 0.79617E-02 Markov E=    -121.602345412405     t=     2626.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43342 E=    -121.152162623492     steps=  108 RMS= 0.77933E-02 Markov E=    -121.601653390941     t=     2626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43343 E=    -121.578071260004     steps=   51 RMS= 0.66557E-02 Markov E=    -121.601653390941     t=     2626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43344 E=    -120.495940806558     steps=   76 RMS= 0.67548E-02 Markov E=    -121.601653390941     t=     2626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43345 E=    -120.501998072147     steps=   92 RMS= 0.68345E-02 Markov E=    -121.601653390941     t=     2626.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43346 E=    -120.601378543368     steps=  114 RMS= 0.69284E-02 Markov E=    -121.601653390941     t=     2626.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43347 E=    -120.425841590047     steps=  125 RMS= 0.78326E-02 Markov E=    -121.601653390941     t=     2626.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43348 E=    -119.718877790734     steps=   78 RMS= 0.75542E-02 Markov E=    -121.601653390941     t=     2626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43349 E=    -120.913727794299     steps=   61 RMS= 0.79821E-02 Markov E=    -121.601653390941     t=     2626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43350 E=    -121.551963030517     steps=   95 RMS= 0.72760E-02 Markov E=    -121.601653390941     t=     2626.5
guidesymopt> initial guidesym value for identity orientation=    -19.86992349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66050124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01114148     iterations=     9 aa     0.189165        -1.56381         1.99514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10804215     iterations=    15 aa      2.15991       -0.144309        -1.99896    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01114148     iterations=    10 aa     -1.18257         1.07470        -2.05248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00960692     iterations=     6 aa     0.364161        0.309794         1.09442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84732387     iterations=     9 aa      1.12048        -1.15243        -1.08096    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66050124     iterations=     7 aa      2.01044       -0.971770        0.335669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63243417     iterations=     7 aa     0.163272         2.36762       -0.936857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93924417     iterations=     8 aa      2.11836        -1.83985        0.129797    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11062948     iterations=    10 aa     0.866446E-02     1.89854        -2.20930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10804215     iterations=    11 aa      1.71022        0.724475        -1.41969    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66050124     iterations=    14 aa     0.478111         1.08978        -2.23688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63243417     iterations=    14 aa     -2.20164        0.506690        0.589339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20706509     iterations=    11 aa     0.972509       -0.826656        -2.35198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12731150     iterations=    10 aa     -2.56107         1.42712        0.971683    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66050124     iterations=     8 aa    -0.491323        0.801110       -0.492537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36131548     iterations=    16 aa     -1.68955         2.19186         1.30598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11062948     iterations=     8 aa     -1.32474        0.504126       -0.345849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35774615     iterations=    14 aa     -1.92488         1.86114        -1.62159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10804215     iterations=     9 aa    -0.743776        -1.32630       -0.483400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36131548     iterations=    13 aa    -0.987640        0.857710E-01    -1.55518    
guidesymopt> BEST orientation guidesym value     -20.66050124     for aa    -0.4943970616        0.7988456236       -0.4850457910     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5519630     RMS=    0.7275979129E-02
guidesymcheck> mean and sd:         0.5073811002        0.4386562549 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.9452763059        1.9452763059       -3.7589093395
       9        2.4575867383        2.4575867383       -3.6559017191
guidesymcheck> suggest replacing atom        9 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43351 E=     -120.2807683307 steps=   50 RMS= 0.67312E-02                               t=     2626.5
guidesymcheck> suggest replacing atom       64 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43352 E=     -121.1261442933 steps=   53 RMS= 0.78014E-02                               t=     2626.6
guidesymcheck> mean and sd:         0.4777125326        0.3734289326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.2495338595        4.7071205978       -3.5841331344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43353 E=    -121.236873755485     steps=   93 RMS= 0.76245E-02 Markov E=    -121.551963030517     t=     2626.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43354 E=    -120.520123611580     steps=   73 RMS= 0.73259E-02 Markov E=    -121.551963030517     t=     2626.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43355 E=    -119.787418354528     steps=  143 RMS= 0.64978E-02 Markov E=    -121.551963030517     t=     2626.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43356 E=    -120.419915286032     steps=  150 RMS= 0.68681E-02 Markov E=    -121.551963030517     t=     2626.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43357 E=    -121.178866961071     steps=  121 RMS= 0.51416E-02 Markov E=    -121.551963030517     t=     2626.9
guidesymopt> initial guidesym value for identity orientation=    -19.48008930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62523806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11556482     iterations=    10 aa     -1.71536        -1.15555       -0.243014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94139519     iterations=     8 aa     0.150514       -0.121898       -0.499538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91710644     iterations=     8 aa      2.17437       -0.688958       -0.324486    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40761084     iterations=    16 aa     -1.63434         1.47885       -0.147784E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62523806     iterations=     7 aa    -0.968334        -2.37184        -1.19490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40761084     iterations=    21 aa     -1.00847         1.99645       -0.420978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87540714     iterations=    10 aa     0.241723         1.10298         1.82315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15306463     iterations=     8 aa     -2.40984         1.15991        -1.11251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01323462     iterations=    16 aa     0.539744        0.688416        -1.70558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06863662     iterations=     8 aa     0.703993       -0.556363         2.56254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67034754     iterations=    10 aa      1.09230        0.460204        0.455509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71226903     iterations=    10 aa    -0.571691        0.527556         2.59181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26699507     iterations=    14 aa    -0.874186       -0.503240       -0.779041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00577497     iterations=    10 aa     -1.07685         1.02554        -1.00848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15306463     iterations=     7 aa    -0.664731        0.922256         2.55694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00577497     iterations=    10 aa      1.30789         1.47310         1.40076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68360433     iterations=    20 aa     0.559610        0.581704        0.953863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59986710     iterations=     6 aa     -1.67875        0.876214        -2.05471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89020602     iterations=     6 aa    -0.330630         1.34693         1.36996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40761084     iterations=    11 aa     0.865064       -0.393697        0.545952    
guidesymopt> BEST orientation guidesym value     -20.62523806     for aa      2.279548427       -0.3149657013        0.6562296920     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1788670     RMS=    0.5141640023E-02
guidesymcheck> mean and sd:         0.4332691487        0.3018716599 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4680272341        0.3677278489 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.6314062374        2.2541053563       -3.7754798125
      64        1.8113554911        2.5513371908       -3.6720807428
guidesymcheck> suggest replacing atom       64 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43358 E=     -120.8967687071 steps=   74 RMS= 0.52787E-02                               t=     2627.0
guidesymcheck> suggest replacing atom        1 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43359 E=     -120.0068085820 steps=   69 RMS= 0.69187E-02                               t=     2627.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43360 E=    -120.217195301803     steps=  109 RMS= 0.67436E-02 Markov E=    -121.178866961071     t=     2627.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43361 E=    -121.178742586902     steps=   79 RMS= 0.79049E-02 Markov E=    -121.178866961071     t=     2627.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43362 E=    -121.156058780425     steps=  132 RMS= 0.61754E-02 Markov E=    -121.178742586902     t=     2627.2
guidesymopt> initial guidesym value for identity orientation=    -19.56637456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56589452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56589452     iterations=    10 aa     0.347402         1.10376        -2.10196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03642092     iterations=     6 aa     -1.38368        0.296068       -0.111593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86408014     iterations=    20 aa     -1.57274        -1.80464         1.64282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87648107     iterations=    11 aa     -1.51395        -1.14583       -0.503410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95333518     iterations=     8 aa     0.185095         1.65468        0.936841E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78945790     iterations=    10 aa    -0.771977E-01    0.293921         1.30275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09142401     iterations=    10 aa     0.848475       -0.475289         2.83310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94906445     iterations=    13 aa      1.88303        -1.41154       -0.668247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06651415     iterations=    18 aa    -0.355248E-01    0.758745       -0.392402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82116320     iterations=     7 aa      1.32300        -1.26114         1.21169    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56589452     iterations=    13 aa      1.63075        -1.49068       -0.195914E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22757168     iterations=    17 aa     0.585222        -1.04367         2.06102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02597922     iterations=     8 aa     -1.50386         2.56891       -0.149788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22757168     iterations=    10 aa     0.440982         2.16823        0.483507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90004866     iterations=    12 aa     0.317034       -0.543197        -2.50973    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56589452     iterations=    11 aa    -0.974329        0.136606         1.07763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08895231     iterations=    18 aa    -0.134343        -2.17592        0.883069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08202607     iterations=    10 aa     0.933667       -0.546218E-01    -1.63657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45921310     iterations=    13 aa     -2.36939       -0.484261        0.983655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45921310     iterations=     9 aa     -2.30267        -1.06565         1.17549    
guidesymopt> BEST orientation guidesym value     -20.56589452     for aa     0.3474017552         1.103760089        -2.101962607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1560588     RMS=    0.6175386055E-02
guidesymcheck> mean and sd:         0.4993132101        0.4252117455 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.8180211089        1.8180211089       -3.6777018082
       9        2.3464748590        2.3464748590       -3.5009908488
guidesymcheck> suggest replacing atom        9 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43363 E=     -120.2945409588 steps=   47 RMS= 0.75236E-02                               t=     2627.2
guidesymcheck> suggest replacing atom       64 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43364 E=     -120.8747930329 steps=   38 RMS= 0.60531E-02                               t=     2627.3
guidesymcheck> mean and sd:         0.4652646782        0.3613460445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1035072013        4.4499820604       -3.3772911683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43365 E=    -120.176945706197     steps=  119 RMS= 0.68017E-02 Markov E=    -121.156058780425     t=     2627.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43366 E=    -120.121981380628     steps=   67 RMS= 0.43647E-02 Markov E=    -121.156058780425     t=     2627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43367 E=    -119.469168361930     steps=   67 RMS= 0.59033E-02 Markov E=    -121.156058780425     t=     2627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43368 E=    -119.534965539449     steps=  126 RMS= 0.79861E-02 Markov E=    -121.156058780425     t=     2627.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43369 E=    -121.178456879719     steps=   78 RMS= 0.54694E-02 Markov E=    -121.156058780425     t=     2627.5
guidesymopt> initial guidesym value for identity orientation=    -19.55776376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06119869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81652716     iterations=     7 aa     -1.44585        -1.49537        0.833784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88237067     iterations=    15 aa    -0.582078       -0.254318       -0.465034    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.07709288     iterations=    10 aa     0.975449        0.519997       -0.501254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79381146     iterations=     8 aa     -1.09985         1.34289        -1.49841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92258702     iterations=    10 aa    -0.439594        0.994928         2.19779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87800160     iterations=    11 aa     -2.68263        0.128429       -0.196375    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32790875     iterations=    19 aa     0.483740       -0.829732       -0.523092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01356232     iterations=     9 aa     0.133409       -0.690975         1.18756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15196216     iterations=    17 aa    -0.549358        -2.38635       -0.730126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88414957     iterations=     7 aa    -0.763386         1.32206         1.80501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79240176     iterations=     9 aa     -2.03350        0.875589       -0.326359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86229453     iterations=     8 aa     0.946254       -0.383445       -0.888433    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51876509     iterations=    12 aa     0.246056        -2.32156       -0.793021    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51876509     iterations=    23 aa     -1.05384       -0.456197         2.06661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86024101     iterations=    14 aa     -1.68395        0.908264       -0.118756E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32790875     iterations=    13 aa     0.980169       -0.188805         1.04834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91902041     iterations=    11 aa      1.04179         1.78969         1.62926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92258702     iterations=     7 aa     -2.04394         1.99146        -1.31106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01205592     iterations=     8 aa     0.178455        0.153876         2.19929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86647213     iterations=     8 aa      1.81791       -0.829265         1.68073    
guidesymopt> BEST orientation guidesym value     -20.51876509     for aa     -1.053840193       -0.4561971078         2.066606622     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1784569     RMS=    0.5469413476E-02
guidesymcheck> mean and sd:         0.5065280448        0.4683115704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.5959605856        2.5959605856       -3.5364591452
guidesymcheck> mean and sd:         0.4548950370        0.3739686341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1844876674        4.7804482529       -3.5364591452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43370 E=    -121.178958756955     steps=   67 RMS= 0.44694E-02 Markov E=    -121.178456879719     t=     2627.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43371 E=    -120.367574276015     steps=   68 RMS= 0.68912E-02 Markov E=    -121.178958756955     t=     2627.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43372 E=    -119.368014049516     steps=  140 RMS= 0.67268E-02 Markov E=    -121.178958756955     t=     2627.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43373 E=    -119.597422423286     steps=  162 RMS= 0.73097E-02 Markov E=    -121.178958756955     t=     2627.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43374 E=    -119.936912102126     steps=   49 RMS= 0.62527E-02 Markov E=    -121.178958756955     t=     2627.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43375 E=    -120.352313553778     steps=   80 RMS= 0.60154E-02 Markov E=    -121.178958756955     t=     2627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43376 E=    -120.679023923896     steps=   88 RMS= 0.67732E-02 Markov E=    -121.178958756955     t=     2627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43377 E=    -119.451610015671     steps=   58 RMS= 0.63773E-02 Markov E=    -121.178958756955     t=     2627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43378 E=    -121.086986354484     steps=   79 RMS= 0.69061E-02 Markov E=    -121.178958756955     t=     2628.0
guidesymopt> initial guidesym value for identity orientation=    -19.47747709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15395833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72692183     iterations=    15 aa      2.23419        -1.78613        0.188002E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58760212     iterations=     8 aa     0.993906       -0.978164        0.786839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00311549     iterations=     9 aa      2.03553        -1.28457        0.486547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90695420     iterations=    10 aa      1.82209        0.790287        0.155572    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.15395833     iterations=    13 aa    -0.929977       -0.167464E-01    -1.27909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01253922     iterations=    11 aa     0.712590       -0.428733        0.842044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87047037     iterations=     8 aa     0.359883        -1.69360        0.329480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72692183     iterations=    14 aa    -0.258324         3.31662        0.328814    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00311549     iterations=    16 aa      1.03699        -2.11162       -0.438707E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01253922     iterations=     8 aa     -2.53287        -1.15464         1.17170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69943684     iterations=     8 aa     0.520275       -0.399114E-01   -0.286436    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04980644     iterations=     7 aa     0.109021         1.28250        0.842097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67011878     iterations=    15 aa      1.04364         1.26109        0.639423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09194928     iterations=    13 aa     -2.04683       -0.854656       -0.354052    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.15395833     iterations=    15 aa    -0.101256       -0.941275         1.41755    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.15395833     iterations=    16 aa    -0.971252        0.317846        -1.89156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87047037     iterations=    11 aa     -1.11448         1.09389         1.31200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78432133     iterations=    14 aa    -0.217171       -0.574540       -0.788421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92626064     iterations=     9 aa      2.63024        0.346829       -0.768603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74777911     iterations=     8 aa     -1.18361         1.10211       -0.910116    
guidesymopt> BEST orientation guidesym value     -20.15395833     for aa    -0.1012559508       -0.9412750554         1.417553801     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0869864     RMS=    0.6906125733E-02
guidesymcheck> mean and sd:         0.5505447299        0.4475291526 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.9933341909        1.9933341909       -3.5960885479
      31        2.1533873321        2.1533873321       -3.7891158950
guidesymcheck> suggest replacing atom       31 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43379 E=     -121.1550853818 steps=   49 RMS= 0.54788E-02                               t=     2628.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43380 E=     -120.2095267959 steps=   58 RMS= 0.72293E-02                               t=     2628.1
guidesymcheck> mean and sd:         0.5286064265        0.4117888625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0419582895        2.4072018196       -3.5971290934
guidesymcheck> new minimum improves the energy from     -121.0869864     to     -121.1550854    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43381 E=    -120.752786752047     steps=   80 RMS= 0.43178E-02 Markov E=    -121.155085381785     t=     2628.1
guidesymopt> initial guidesym value for identity orientation=    -19.52953731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10169576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71855612     iterations=     8 aa      2.30480        0.503050         1.74679    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18629218     iterations=     8 aa     -2.50364       -0.452115         1.24842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73616270     iterations=    12 aa     -2.12576        -1.63237       -0.301078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71855612     iterations=     9 aa     -1.32947        0.510146         1.38185    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45367716     iterations=    13 aa      2.13326       -0.747247        0.454577    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45367716     iterations=    15 aa    -0.846512        0.397008        0.586448    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45367716     iterations=    15 aa    -0.994465       -0.875710         2.66135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00728228     iterations=    15 aa    -0.836112        0.602809       -0.393695    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45367716     iterations=    13 aa      2.05745       -0.903764        0.372314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53293011     iterations=    10 aa     0.834588E-02   -0.523895         2.10785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66619867     iterations=     8 aa     0.710635       -0.373567E-01    0.605357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75237591     iterations=     8 aa    -0.849117       -0.416862        -1.94427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18629218     iterations=     9 aa    -0.506954         2.14131       -0.321438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77436568     iterations=    17 aa    -0.397357        -2.15133         2.24467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77436568     iterations=    11 aa      1.12034        -1.27600        -1.03108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64005916     iterations=     8 aa     0.115123        -1.50115        -2.12327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77436568     iterations=     9 aa     0.657216         2.01831         2.04931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18010705     iterations=    12 aa     -2.32809       -0.508357       -0.630406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10169576     iterations=    10 aa     0.156547        -1.04269        -1.25978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77436568     iterations=    11 aa     -1.55438       -0.111654        0.394595    
guidesymopt> BEST orientation guidesym value     -20.45367716     for aa      2.057446230       -0.9037643955        0.3723143123     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1550854     RMS=    0.4317821873E-02
guidesymcheck> mean and sd:         0.5004808899        0.3786554489 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5050683877        0.3838547903 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43382 E=    -121.154793591095     steps=   57 RMS= 0.60268E-02 Markov E=    -121.155085381785     t=     2628.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43383 E=    -119.054440983302     steps=  118 RMS= 0.76569E-02 Markov E=    -121.154793591095     t=     2628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43384 E=    -119.641474916481     steps=   83 RMS= 0.78818E-02 Markov E=    -121.154793591095     t=     2628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43385 E=    -121.154210220872     steps=   72 RMS= 0.65240E-02 Markov E=    -121.154793591095     t=     2628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43386 E=    -120.397830057688     steps=   78 RMS= 0.68511E-02 Markov E=    -121.154210220872     t=     2628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43387 E=    -119.343200724058     steps=   92 RMS= 0.73452E-02 Markov E=    -121.154210220872     t=     2628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43388 E=    -121.458424152126     steps=  107 RMS= 0.53725E-02 Markov E=    -121.154210220872     t=     2628.5
guidesymopt> initial guidesym value for identity orientation=    -19.72343373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57167885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21458835     iterations=    21 aa    -0.926948       -0.407403       -0.810023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17784918     iterations=    11 aa     -1.42407        0.711820         2.49550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21979825     iterations=    11 aa     -2.32763       -0.165737       -0.587498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13065335     iterations=     9 aa      1.43307       -0.245959        -2.06512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09332829     iterations=     8 aa      1.90847        0.542298        -1.13258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12951800     iterations=     7 aa     -2.55023        0.237893        0.395221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43009169     iterations=     8 aa      1.36508         2.11037        -1.32721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20283937     iterations=     9 aa    -0.986081        -2.13537        0.266740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45211557     iterations=    17 aa     -2.69709        -1.48701        -1.62486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06314026     iterations=    15 aa      1.70861         2.60278        0.716316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03246303     iterations=    12 aa    -0.236804         2.09866        -2.39476    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.57167885     iterations=    15 aa    -0.790017E-01    0.922835        -1.48992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03246303     iterations=    14 aa     -1.14154         1.18485        -1.51909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04165957     iterations=     9 aa      3.03548        0.122639         1.09266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14047358     iterations=     9 aa      2.51274        0.292826        -1.50516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43009169     iterations=     8 aa      1.05721         2.19556        -1.22471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02387375     iterations=    12 aa      1.00000         2.98179        0.442906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03246303     iterations=    15 aa    -0.677879        -1.52826         1.60293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20852459     iterations=    13 aa      1.99278        0.903679       -0.355549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37309465     iterations=     8 aa     -2.17605        0.259557         2.17544    
guidesymopt> BEST orientation guidesym value     -20.57167885     for aa    -0.5349292450        0.6489066806       -0.3612395109     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4584242     RMS=    0.5372455192E-02
guidesymcheck> mean and sd:         0.5132696205        0.4185251063 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5367590920        0.4785330164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.4940596300        2.9214086505       -3.5868361693
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43389 E=    -119.166184964663     steps=   79 RMS= 0.79892E-02 Markov E=    -121.458424152126     t=     2628.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43390 E=    -119.453627776066     steps=  107 RMS= 0.59418E-02 Markov E=    -121.458424152126     t=     2628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43391 E=    -121.455665571757     steps=  114 RMS= 0.74124E-02 Markov E=    -121.458424152126     t=     2628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43392 E=    -120.985752406922     steps=   86 RMS= 0.78067E-02 Markov E=    -121.458424152126     t=     2628.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43393 E=    -120.021465748046     steps=   84 RMS= 0.72437E-02 Markov E=    -121.458424152126     t=     2628.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43394 E=    -121.459649549044     steps=   66 RMS= 0.77607E-02 Markov E=    -121.458424152126     t=     2628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43395 E=    -119.660451758396     steps=   84 RMS= 0.71470E-02 Markov E=    -121.459649549044     t=     2628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43396 E=    -120.655106726192     steps=  104 RMS= 0.64856E-02 Markov E=    -121.459649549044     t=     2629.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43397 E=    -119.765279252456     steps=  140 RMS= 0.72623E-02 Markov E=    -121.459649549044     t=     2629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43398 E=    -121.457076088915     steps=   86 RMS= 0.66355E-02 Markov E=    -121.459649549044     t=     2629.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43399 E=    -120.482105383709     steps=   69 RMS= 0.64664E-02 Markov E=    -121.457076088915     t=     2629.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43400 E=    -118.232446456149     steps=   79 RMS= 0.61225E-02 Markov E=    -121.457076088915     t=     2629.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43401 E=    -119.722080713702     steps=  104 RMS= 0.58488E-02 Markov E=    -121.457076088915     t=     2629.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43402 E=    -121.457497465659     steps=   92 RMS= 0.64564E-02 Markov E=    -121.457076088915     t=     2629.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43403 E=    -120.488694253675     steps=   97 RMS= 0.78316E-02 Markov E=    -121.457497465659     t=     2629.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43404 E=    -119.607745916678     steps=  127 RMS= 0.72231E-02 Markov E=    -121.457497465659     t=     2629.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43405 E=    -121.458546651050     steps=  120 RMS= 0.78733E-02 Markov E=    -121.457497465659     t=     2629.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43406 E=    -120.537713666076     steps=  125 RMS= 0.70263E-02 Markov E=    -121.458546651050     t=     2629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43407 E=    -119.882015862863     steps=  117 RMS= 0.68123E-02 Markov E=    -121.458546651050     t=     2629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43408 E=    -121.457863297389     steps=   56 RMS= 0.52085E-02 Markov E=    -121.458546651050     t=     2629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43409 E=    -121.049206235265     steps=   71 RMS= 0.69004E-02 Markov E=    -121.457863297389     t=     2629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43410 E=    -120.165769881272     steps=   77 RMS= 0.72266E-02 Markov E=    -121.457863297389     t=     2629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43411 E=    -120.849769345689     steps=  108 RMS= 0.67007E-02 Markov E=    -121.457863297389     t=     2629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43412 E=    -120.785981539846     steps=   78 RMS= 0.68955E-02 Markov E=    -121.457863297389     t=     2629.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43413 E=    -120.408894919070     steps=  101 RMS= 0.73454E-02 Markov E=    -121.457863297389     t=     2629.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43414 E=    -120.571049865551     steps=  105 RMS= 0.79283E-02 Markov E=    -121.457863297389     t=     2630.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43415 E=    -120.870553701167     steps=   88 RMS= 0.76437E-02 Markov E=    -121.457863297389     t=     2630.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43416 E=    -119.235343212193     steps=  194 RMS= 0.64270E-02 Markov E=    -121.457863297389     t=     2630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43417 E=    -120.256216301428     steps=   84 RMS= 0.61866E-02 Markov E=    -121.457863297389     t=     2630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43418 E=    -121.438866121531     steps=   72 RMS= 0.64687E-02 Markov E=    -121.457863297389     t=     2630.3
guidesymopt> initial guidesym value for identity orientation=    -19.93182130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63446610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22374227     iterations=    11 aa     0.455677       -0.421042       -0.329549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54663555     iterations=    10 aa    -0.766125        0.914024         2.60679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27007949     iterations=    17 aa    -0.686759       -0.264805        -2.30539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41352663     iterations=    17 aa      2.03700        0.445044        -1.89144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16024442     iterations=    18 aa     0.323232       -0.284170         2.26573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00792302     iterations=    10 aa     -1.25742       -0.929775         1.06400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41352663     iterations=    17 aa      1.42577         1.12760        -1.30462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21986232     iterations=    14 aa      1.51608         2.09839       -0.933234    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63446610     iterations=    10 aa     0.409493        -2.22930       -0.821068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99951220     iterations=     7 aa      2.13235        0.964341        -1.97171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01254527     iterations=    15 aa     0.880346        -1.01155       -0.188081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27007949     iterations=     8 aa    -0.997910         2.39491        0.302662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11251024     iterations=    11 aa    -0.772357        0.425934         2.22504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54663555     iterations=    12 aa     0.704404        -2.41851        0.962202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42178234     iterations=    12 aa    -0.435656E-01   -0.953954         1.10782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14587642     iterations=    18 aa      1.11082         1.11583         2.59322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41352663     iterations=    20 aa     -2.24443        0.316121        -2.41081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41352663     iterations=    15 aa      2.21260        0.128745        -2.06287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16024442     iterations=    15 aa    -0.242483       -0.259102       -0.901580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13180660     iterations=    11 aa      1.20975         1.66694        0.672498    
guidesymopt> BEST orientation guidesym value     -20.63446610     for aa      2.267558201        0.5605746206         1.000124005     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4388661     RMS=    0.6468713687E-02
guidesymcheck> mean and sd:         0.5051883470        0.3673975658 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6111830757        1.6111830757       -3.7078513041
guidesymcheck> mean and sd:         0.4877831173        0.3880962031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8048576403        3.3659385358       -3.7946155186
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43419 E=    -120.932032766202     steps=   80 RMS= 0.65730E-02 Markov E=    -121.438866121531     t=     2630.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43420 E=    -119.281626784891     steps=  101 RMS= 0.64974E-02 Markov E=    -121.438866121531     t=     2630.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43421 E=    -121.438408695624     steps=   95 RMS= 0.77185E-02 Markov E=    -121.438866121531     t=     2630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43422 E=    -120.396784950247     steps=  118 RMS= 0.75503E-02 Markov E=    -121.438408695624     t=     2630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43423 E=    -120.808428001214     steps=   64 RMS= 0.78245E-02 Markov E=    -121.438408695624     t=     2630.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43424 E=    -119.650455578070     steps=   79 RMS= 0.67952E-02 Markov E=    -121.438408695624     t=     2630.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43425 E=    -121.438808151012     steps=   46 RMS= 0.75889E-02 Markov E=    -121.438408695624     t=     2630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43426 E=    -120.671318202003     steps=   73 RMS= 0.64235E-02 Markov E=    -121.438808151012     t=     2630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43427 E=    -121.439510342464     steps=   48 RMS= 0.70449E-02 Markov E=    -121.438808151012     t=     2630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43428 E=    -121.192015464628     steps=   69 RMS= 0.68823E-02 Markov E=    -121.439510342464     t=     2630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43429 E=    -120.143275329013     steps=  116 RMS= 0.62125E-02 Markov E=    -121.439510342464     t=     2630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43430 E=    -120.230057569576     steps=  120 RMS= 0.77093E-02 Markov E=    -121.439510342464     t=     2630.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43431 E=    -120.537915265796     steps=   87 RMS= 0.75954E-02 Markov E=    -121.439510342464     t=     2630.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43432 E=    -121.100986214146     steps=   73 RMS= 0.64245E-02 Markov E=    -121.439510342464     t=     2631.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43433 E=    -120.919037860385     steps=  101 RMS= 0.65243E-02 Markov E=    -121.439510342464     t=     2631.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43434 E=    -121.442656574250     steps=   77 RMS= 0.63231E-02 Markov E=    -121.439510342464     t=     2631.1
guidesymopt> initial guidesym value for identity orientation=    -20.28975103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24648651    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68055727     iterations=    12 aa      1.83575         1.24005       -0.384012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64254415     iterations=     7 aa     0.852694         1.48464       -0.841705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68055727     iterations=    15 aa    -0.410932E-01     2.28563        0.715839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68055727     iterations=    15 aa      2.41265        -1.00547        -1.31032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68055727     iterations=    18 aa      1.95463        -2.26063        -1.50365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41288101     iterations=    16 aa     -1.94130       -0.857671       -0.195038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26231250     iterations=     9 aa      1.47486        -2.08267        0.497446    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24648651     iterations=    14 aa      2.07200       -0.578709        0.521977    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46060114     iterations=    11 aa     0.704585        0.116081         1.70219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46060114     iterations=     8 aa     -2.62045       -0.586893        0.703543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13887444     iterations=     6 aa     -1.98629        -1.49392        0.656991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11396248     iterations=     9 aa      1.50992         1.91976        -1.07201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24128376     iterations=     8 aa     -1.26764         1.68146        -1.23601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41768823     iterations=    10 aa     -2.12704       -0.176904         1.12633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41768823     iterations=    15 aa    -0.200230         2.04160       -0.867906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44296169     iterations=    16 aa     -2.28763       -0.628478        -1.04282    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68055727     iterations=    29 aa      2.43979       -0.733582        -1.23848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41768823     iterations=     9 aa     -1.63945         1.06895        0.297807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13887444     iterations=     6 aa     -1.92696         1.51492       -0.552626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48631227     iterations=    13 aa     -1.02296         2.12627       -0.380811    
guidesymopt> BEST orientation guidesym value     -21.24648651     for aa     0.8930824842        -1.954752700       -0.5093756593     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4426566     RMS=    0.6323095059E-02
guidesymcheck> mean and sd:         0.3765407081        0.2646639980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3614346231        1.3614346231       -3.8462375158
guidesymcheck> mean and sd:         0.4015356253        0.3125968156 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.3721512163        1.9263380870       -3.6829368120
      52        1.3844182955        2.0671737310       -3.2930732578
guidesymcheck> suggest replacing atom       52 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43435 E=     -121.4427572387 steps=   38 RMS= 0.76070E-02                               t=     2631.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43436 E=     -120.5882211308 steps=   66 RMS= 0.62348E-02                               t=     2631.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43437 E=    -120.660996265930     steps=  130 RMS= 0.77781E-02 Markov E=    -121.442656574250     t=     2631.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43438 E=    -121.442937551287     steps=   63 RMS= 0.66393E-02 Markov E=    -121.442656574250     t=     2631.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43439 E=    -120.669399369284     steps=  153 RMS= 0.73486E-02 Markov E=    -121.442937551287     t=     2631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43440 E=    -120.918968155841     steps=   81 RMS= 0.72556E-02 Markov E=    -121.442937551287     t=     2631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43441 E=    -121.443295615409     steps=   59 RMS= 0.55433E-02 Markov E=    -121.442937551287     t=     2631.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43442 E=    -119.379297373749     steps=  125 RMS= 0.69009E-02 Markov E=    -121.443295615409     t=     2631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43443 E=    -120.116061521322     steps=  147 RMS= 0.61093E-02 Markov E=    -121.443295615409     t=     2631.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43444 E=    -121.442924018623     steps=   99 RMS= 0.78659E-02 Markov E=    -121.443295615409     t=     2631.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43445 E=    -120.667761187263     steps=  112 RMS= 0.72294E-02 Markov E=    -121.442924018623     t=     2631.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43446 E=    -120.776266943778     steps=   74 RMS= 0.62204E-02 Markov E=    -121.442924018623     t=     2631.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43447 E=    -119.912289674117     steps=  188 RMS= 0.53312E-02 Markov E=    -121.442924018623     t=     2631.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43448 E=    -121.075091343963     steps=  109 RMS= 0.65098E-02 Markov E=    -121.442924018623     t=     2632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43449 E=    -121.443214065943     steps=   62 RMS= 0.54244E-02 Markov E=    -121.442924018623     t=     2632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43450 E=    -119.508886077314     steps=   73 RMS= 0.70562E-02 Markov E=    -121.443214065943     t=     2632.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43451 E=    -119.673857187025     steps=  124 RMS= 0.78657E-02 Markov E=    -121.443214065943     t=     2632.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43452 E=    -121.442863341674     steps=   60 RMS= 0.57017E-02 Markov E=    -121.443214065943     t=     2632.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43453 E=    -120.504352212828     steps=   93 RMS= 0.57400E-02 Markov E=    -121.442863341674     t=     2632.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43454 E=    -121.310533789885     steps=   68 RMS= 0.57727E-02 Markov E=    -121.442863341674     t=     2632.3
guidesymopt> initial guidesym value for identity orientation=    -20.07892885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18458041    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18458041     iterations=    15 aa    -0.296795        -2.31144        -1.10378    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18458041     iterations=    14 aa    -0.800923        0.661374        0.573850E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18458041     iterations=    16 aa      1.36784        -1.60357       -0.171366    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18458041     iterations=    13 aa      1.09811         1.15428        -2.78519    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18458041     iterations=    20 aa     -2.16734        -1.85819        -1.61580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43209901     iterations=    16 aa     -2.44822       -0.604750        0.923233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55005344     iterations=    21 aa     0.543826E-01    -1.49615        0.282527E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37853206     iterations=     8 aa    -0.819475        -1.15618        -2.49661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43209901     iterations=     7 aa     -1.99451        -2.02512         1.25438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08396253     iterations=    12 aa     -1.27834       -0.509822        -2.73812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22529270     iterations=    16 aa     -1.64621        0.137854       -0.173302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18748403     iterations=    11 aa     -1.03319         1.37034         1.42910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43209901     iterations=    20 aa     0.856283        0.925189         2.85373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83888680     iterations=    17 aa     -2.38376       -0.167155E-01   -0.835028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73149960     iterations=    11 aa     0.774312        -1.00203         2.39462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95741885     iterations=    12 aa     -1.10703         1.62018       -0.853693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49330735     iterations=    13 aa    -0.576214E-01    0.687351         1.32622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73149960     iterations=    14 aa      2.40708       -0.905985        -1.25733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43209901     iterations=    14 aa     0.745075       -0.388884        0.477670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83888680     iterations=    12 aa      1.03357       -0.761623        -2.62131    
guidesymopt> BEST orientation guidesym value     -21.18458041     for aa      1.367838202        -1.603570517       -0.1713664207     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3105338     RMS=    0.5772666326E-02
guidesymcheck> mean and sd:         0.3908795218        0.2818752119 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4330056129        0.3680972153 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.6411620674        2.4238483250       -3.2659572988
       9        1.7847184764        2.3352427707       -3.5213997435
guidesymcheck> suggest replacing atom        9 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43455 E=     -119.8049783258 steps=   45 RMS= 0.58128E-02                               t=     2632.4
guidesymcheck> suggest replacing atom       52 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43456 E=     -120.4359384051 steps=   94 RMS= 0.75500E-02                               t=     2632.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43457 E=    -120.505814324710     steps=   88 RMS= 0.62306E-02 Markov E=    -121.310533789885     t=     2632.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43458 E=    -121.441336319183     steps=  117 RMS= 0.65617E-02 Markov E=    -121.310533789885     t=     2632.5
guidesymopt> initial guidesym value for identity orientation=    -20.24238150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21359186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21359186     iterations=    11 aa     0.291330        -2.20777       -0.849287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94982052     iterations=     8 aa     0.556035       -0.532966         1.56092    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21359186     iterations=    12 aa     -1.11944        0.210878E-01     1.24739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63505835     iterations=    11 aa    -0.239263        -1.49048       -0.344634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93959443     iterations=    12 aa     -1.52469        0.457144E-01   -0.872455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54252055     iterations=    10 aa    -0.675299E-01     2.46003       -0.789475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28942558     iterations=     7 aa     -1.58150       -0.458743        0.276331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43144476     iterations=    10 aa     -2.04435        -1.21070         1.31781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22475086     iterations=    15 aa    -0.247187        0.409252       -0.323166    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21359186     iterations=     8 aa     -1.20859        -2.25161        -1.42750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54252055     iterations=    18 aa     0.662496       -0.498242        0.151134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26011808     iterations=     8 aa     0.420763        -2.78738        0.114096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73437475     iterations=    18 aa    -0.822481E-01     2.29857        0.762528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73437475     iterations=    13 aa      2.25488        0.466199       -0.770360    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21359186     iterations=     8 aa     -1.12406        0.113986E-02     1.27910    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21359186     iterations=    16 aa      1.94854       -0.843239        0.360592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73437475     iterations=    17 aa    -0.393654       -0.877343        0.442769    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28942558     iterations=     7 aa     -1.32589         1.22668        -1.26478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73437475     iterations=    24 aa      1.86285         1.19718       -0.378875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18459744     iterations=     9 aa     0.547527        -1.60251        0.874014    
guidesymopt> BEST orientation guidesym value     -21.21359186     for aa      1.366772040        -1.604709512       -0.1866874756     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4413363     RMS=    0.6561650650E-02
guidesymcheck> mean and sd:         0.3850699866        0.2747669901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.2504487914        1.2504487914       -3.8467929793
guidesymcheck> mean and sd:         0.4174133351        0.3527088595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8368590721        2.4378298229       -3.5562768188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43459 E=    -121.442546133191     steps=   60 RMS= 0.65102E-02 Markov E=    -121.441336319183     t=     2632.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43460 E=    -120.365331717674     steps=   92 RMS= 0.79844E-02 Markov E=    -121.442546133191     t=     2632.6
guidesymopt> initial guidesym value for identity orientation=    -20.25785588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27425651    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10611820     iterations=     8 aa     0.925713        -1.26251       -0.567761    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07759002     iterations=    13 aa     0.436552E-01     1.15870        -1.60430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25662833     iterations=     8 aa     -1.68371        0.418830        -1.95210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74989522     iterations=     7 aa     0.786668       -0.338782        0.604750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79388428     iterations=    12 aa     -1.57424        -1.55413       -0.115194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79388428     iterations=    10 aa    -0.844701E-01     1.02081         1.41895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93072182     iterations=    13 aa      2.23822       -0.299318        -1.05632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25850216     iterations=     7 aa    -0.201604        -1.03337       -0.992760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24029403     iterations=     7 aa     -1.68619       -0.140491        -2.14461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93072182     iterations=     7 aa     0.852572         1.91834        0.471255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47876473     iterations=    12 aa     -2.25008       -0.223977E-01     2.07820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51283056     iterations=    14 aa     -1.78637         2.21287        -1.21427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74989522     iterations=    15 aa     0.974640         2.44952        -1.10972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74989522     iterations=     9 aa     -2.43460       -0.174351        0.784602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79388428     iterations=    29 aa     0.945023        0.279675        -1.09850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93072182     iterations=    15 aa      2.05772        0.534662       -0.623018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25850216     iterations=     7 aa     0.108345        -1.00876       -0.448019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79388428     iterations=    10 aa      1.06886       -0.484627E-01    -1.70314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30981070     iterations=     8 aa     0.943911        -1.51971        -1.68948    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07759002     iterations=    14 aa     0.285863         1.20138        -1.94546    
guidesymopt> BEST orientation guidesym value     -21.07759002     for aa     0.4365521707E-01     1.158702032        -1.604297799     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3653317     RMS=    0.7984404978E-02
guidesymcheck> mean and sd:         0.4328315646        0.3434135566 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5192824320        1.5192824320       -3.0482439538
      23        1.6842966698        1.6842966698       -3.3062134107
guidesymcheck> suggest replacing atom       23 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43461 E=     -120.0529782977 steps=  115 RMS= 0.75767E-02                               t=     2632.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43462 E=     -120.9208920718 steps=   77 RMS= 0.73922E-02                               t=     2632.8
guidesymcheck> mean and sd:         0.3993300808        0.2714786106 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.3653317     to     -120.9208921    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43463 E=    -120.498811416305     steps=   61 RMS= 0.63560E-02 Markov E=    -120.920892071777     t=     2632.8
guidesymopt> initial guidesym value for identity orientation=    -19.90965448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69984594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12652158     iterations=     7 aa    -0.175658         2.13769       -0.919586    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69984594     iterations=    35 aa    -0.668317        0.961253       -0.282510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31752127     iterations=    11 aa      1.52343         2.45623        -1.08339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01690332     iterations=    11 aa    -0.298379E-02   -0.306533        -1.55620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12652158     iterations=    12 aa      1.31976         2.12172        -1.55279    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76836708     iterations=    14 aa      2.30116        0.315401        0.975414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31752127     iterations=     9 aa     0.422480       -0.597001       -0.615043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62712938     iterations=    13 aa    -0.715237         2.29160         1.11843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62712938     iterations=    14 aa      1.51554         1.52255       -0.609898E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76836708     iterations=    13 aa     0.499529         1.17518        -2.20543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00602779     iterations=     8 aa     0.605840        -1.22302         1.09798    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76836708     iterations=    22 aa     -1.10681       -0.750486         2.38286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88270565     iterations=     8 aa    -0.890858       -0.722471        0.883502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62712938     iterations=    18 aa     -1.92191         1.92045         1.47147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27716549     iterations=    12 aa     -1.77012         2.13555        -1.31837    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31752127     iterations=    16 aa     0.105711       -0.792893        -1.53361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04501285     iterations=    11 aa     -1.81281         2.37017       -0.121030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62712938     iterations=    10 aa    -0.778465       -0.624674       -0.300164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62712938     iterations=    15 aa      2.35456       -0.405669        -1.09788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69984594     iterations=    20 aa     -1.31167       -0.111283         1.54827    
guidesymopt> BEST orientation guidesym value     -20.76836708     for aa      2.301160994        0.3154012072        0.9754141284     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9208921     RMS=    0.6355962340E-02
guidesymcheck> mean and sd:         0.4487994136        0.2972888519 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4677886826        0.3379380253 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4987702962        2.5017842966       -3.6396807854
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43464 E=    -120.193611452894     steps=   60 RMS= 0.79907E-02 Markov E=    -120.920892071777     t=     2632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43465 E=    -120.787137088485     steps=  105 RMS= 0.71448E-02 Markov E=    -120.920892071777     t=     2633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43466 E=    -120.672340950134     steps=   81 RMS= 0.70348E-02 Markov E=    -120.920892071777     t=     2633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43467 E=    -119.876535609391     steps=  104 RMS= 0.71190E-02 Markov E=    -120.920892071777     t=     2633.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43468 E=    -120.926064787188     steps=   64 RMS= 0.67408E-02 Markov E=    -120.920892071777     t=     2633.1
guidesymopt> initial guidesym value for identity orientation=    -19.91532445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81907043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15839009     iterations=     7 aa    -0.650904        -1.40235       -0.633124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12988320     iterations=    13 aa     0.661453        0.604800        0.238216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01201407     iterations=     7 aa      1.75571        0.828782         1.36599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84431136     iterations=     8 aa     0.171850       -0.640667        0.253421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01880883     iterations=     7 aa     -2.64649         1.00643       -0.922676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56430335     iterations=    16 aa    -0.890005       -0.479492       -0.645858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14368202     iterations=     8 aa     -1.22279         1.18562         1.01913    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13774143     iterations=     7 aa      1.97100        0.748330         1.07701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15839009     iterations=     9 aa      1.04389         1.36028       -0.935416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76719915     iterations=     7 aa     -1.20619       -0.822581        0.651330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94873882     iterations=    10 aa     -2.05188       -0.522695         1.50960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75474816     iterations=     8 aa     -1.44335        0.577324       -0.437610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56430335     iterations=    17 aa    -0.535848       -0.838691        0.284667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94873882     iterations=    16 aa      1.06134       -0.828251        0.360102    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73795012     iterations=     9 aa     -1.15045        0.850826         1.72241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84431136     iterations=     7 aa    -0.577967         2.41406        0.888826E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01029970     iterations=     8 aa    -0.196510       -0.919544E-01     1.25106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27695996     iterations=    17 aa      1.04834       -0.630853E-02    -1.61237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00699245     iterations=    16 aa      3.00699       -0.574538        0.547861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56430335     iterations=    19 aa    -0.526114         2.30234         1.03781    
guidesymopt> BEST orientation guidesym value     -20.81907043     for aa      1.996588178       -0.8364197102        0.4112110047     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9260648     RMS=    0.6740751222E-02
guidesymcheck> mean and sd:         0.4285734754        0.2873437733 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4218077755        0.3009892171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4948867722        2.2759038925       -3.3312435866
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43469 E=    -120.274812117220     steps=   81 RMS= 0.75689E-02 Markov E=    -120.926064787188     t=     2633.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43470 E=    -120.316108320846     steps=   66 RMS= 0.66688E-02 Markov E=    -120.926064787188     t=     2633.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43471 E=    -119.561128941948     steps=   63 RMS= 0.66436E-02 Markov E=    -120.926064787188     t=     2633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43472 E=    -120.433706138424     steps=   88 RMS= 0.73131E-02 Markov E=    -120.926064787188     t=     2633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43473 E=    -119.251089909969     steps=  122 RMS= 0.75073E-02 Markov E=    -120.926064787188     t=     2633.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43474 E=    -120.745247990746     steps=  142 RMS= 0.77857E-02 Markov E=    -120.926064787188     t=     2633.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43475 E=    -120.911788401470     steps=   53 RMS= 0.69310E-02 Markov E=    -120.926064787188     t=     2633.5
guidesymopt> initial guidesym value for identity orientation=    -19.92434992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85072421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96134780     iterations=    13 aa      1.60799       -0.655960        0.181443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85293695     iterations=    10 aa      1.60398       -0.820855         2.25266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53891171     iterations=     9 aa    -0.257655        -1.01161        0.900609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24398061     iterations=     8 aa     -2.15252        0.823725        0.293917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23246827     iterations=    20 aa      1.12394        -2.25763         1.17316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74559763     iterations=     9 aa      2.03492        0.154413E-01   -0.189086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98405544     iterations=    10 aa      1.26509        -2.52970        0.263117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00031379     iterations=     7 aa      1.28294         2.06663        -1.55849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08722950     iterations=     7 aa     0.700603        -2.49837         1.19290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97204907     iterations=    12 aa    -0.215193E-01   -0.273076        -2.68807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23246827     iterations=    19 aa      1.79654        -2.00928         1.35230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23246827     iterations=    16 aa      2.33171        -1.67073         1.44874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53891171     iterations=    12 aa     -2.47121         1.55167         1.57677    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85072421     iterations=    10 aa     -1.10011        0.183821E-02     1.38037    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85072421     iterations=    15 aa      1.17528        -1.79938       -0.269410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13387777     iterations=     9 aa     -1.52378        -1.02790        -1.72660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13948728     iterations=    17 aa      1.98030        0.407384E-01    0.662405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95706478     iterations=    11 aa     -1.57096       -0.221747        -1.25156    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85072421     iterations=     7 aa     -1.86441        -2.01028        -1.50562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13387777     iterations=    16 aa     0.278464        -1.50914        0.421012E-01
guidesymopt> BEST orientation guidesym value     -20.85072421     for aa     -1.086833065        -2.272347086        -1.314958865     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9117884     RMS=    0.6931031447E-02
guidesymcheck> mean and sd:         0.4223586721        0.2969914980 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4079219019        0.2963910878 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4395016921        2.2309331117       -3.6184225948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43476 E=    -121.050463842287     steps=  103 RMS= 0.68550E-02 Markov E=    -120.911788401470     t=     2633.6
guidesymopt> initial guidesym value for identity orientation=    -20.05633354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52687625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34213745     iterations=    14 aa    -0.629461       -0.826738        0.174013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17188019     iterations=    12 aa    -0.404420         2.13984       -0.526173    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28164246     iterations=    19 aa    -0.609724        -1.39208       -0.590016    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90477330     iterations=    11 aa     -1.13742       -0.203229         1.72608    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90477330     iterations=    15 aa      1.42786        0.942621        -3.06401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28164246     iterations=    11 aa     0.245223E-01     1.65024        0.476105E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07591094     iterations=    11 aa      2.29142       -0.281294        0.243331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34213745     iterations=    12 aa     -1.16564        0.452325E-01    -1.55235    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90477330     iterations=    18 aa      2.06409         1.69705         1.45133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11934117     iterations=    12 aa    -0.165062       -0.640929E-01     1.41039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31238609     iterations=    16 aa    -0.390801        -1.01589        -2.38724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09295200     iterations=     7 aa    -0.183818        -1.34015        -1.43092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52687625     iterations=    13 aa    -0.206411         1.12617         2.07351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31238609     iterations=     7 aa     -2.34583        -1.05684        0.990100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28164246     iterations=     9 aa      1.82032        0.740812        -1.64790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21293862     iterations=    12 aa      1.30443        0.496288        0.642568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31238609     iterations=    10 aa     0.905456        0.455926         2.08137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21293862     iterations=     7 aa     -1.06373        -1.74157         1.43466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28164246     iterations=    16 aa      1.90564       -0.460994         2.08413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86273410     iterations=     8 aa      1.83641        0.128881       -0.583632    
guidesymopt> BEST orientation guidesym value     -20.90477330     for aa      1.427864706        0.9426210459        -3.064005646     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0504638     RMS=    0.6854985221E-02
guidesymcheck> mean and sd:         0.4131869832        0.3054621536 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4085553586        0.2977259367 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4534790586        1.7703174423       -3.8918455415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43477 E=    -119.806500321175     steps=  103 RMS= 0.75070E-02 Markov E=    -121.050463842287     t=     2633.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43478 E=    -120.105629971686     steps=   65 RMS= 0.68994E-02 Markov E=    -121.050463842287     t=     2633.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43479 E=    -119.206989748134     steps=  107 RMS= 0.79697E-02 Markov E=    -121.050463842287     t=     2633.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43480 E=    -121.094715063291     steps=   53 RMS= 0.60992E-02 Markov E=    -121.050463842287     t=     2633.8
guidesymopt> initial guidesym value for identity orientation=    -20.00697723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50555125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17453059     iterations=    14 aa      1.22027        0.180181         1.90444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32899603     iterations=    16 aa     0.901840        0.415252         2.02459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40838365     iterations=    17 aa     -1.36880        0.949426         2.94896    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91079437     iterations=     9 aa     -1.08909        0.262397E-01     1.35595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27769185     iterations=    17 aa    -0.270460E-01     2.40559        -1.96603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22259119     iterations=    16 aa     0.607367        -1.39194        0.687814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32899603     iterations=    17 aa     -1.76019         1.51783       -0.592031E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22259119     iterations=    11 aa      1.55970         1.05105        -1.41000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32899603     iterations=    17 aa    -0.692207         2.30731       -0.612290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98509909     iterations=     9 aa     0.373829E-01    -2.06480        -1.82124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50555125     iterations=    17 aa     -1.58964        -1.54081        0.174375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31404934     iterations=    13 aa     -1.21320        0.338490        -1.99013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50555125     iterations=    19 aa     -1.93658        -1.06681       -0.121473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32899603     iterations=     7 aa     0.513683E-01   -0.921757        -1.61713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14707724     iterations=    10 aa      2.78643         1.16511        0.188250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98509909     iterations=     7 aa      1.23653        -1.17827       -0.740313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22259119     iterations=    20 aa     -1.99235        0.600533         1.82782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50555125     iterations=     7 aa     -1.87665        -1.16535       -0.635025E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27769185     iterations=    15 aa     -1.19946         1.55438        -1.25474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13280701     iterations=     9 aa     0.167188E-01    0.256123        -1.05559    
guidesymopt> BEST orientation guidesym value     -20.91079437     for aa     -1.089086140        0.2623965094E-01     1.355954490     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0947151     RMS=    0.6099234615E-02
guidesymcheck> mean and sd:         0.4087447710        0.3066439833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4399876150        1.4399876150       -3.1545498822
guidesymcheck> mean and sd:         0.4051753772        0.2985422822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5032618760        1.8063404855       -3.8893526775
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43481 E=    -120.099451364608     steps=  123 RMS= 0.75911E-02 Markov E=    -121.094715063291     t=     2633.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43482 E=    -120.411829062750     steps=   97 RMS= 0.78920E-02 Markov E=    -121.094715063291     t=     2634.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43483 E=    -120.904832586983     steps=   74 RMS= 0.75553E-02 Markov E=    -121.094715063291     t=     2634.0
guidesymopt> initial guidesym value for identity orientation=    -19.94511285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71316830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44499925     iterations=    12 aa    -0.621012        -2.29260        0.726275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38935165     iterations=    15 aa     0.987924        0.184913         1.65772    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71316830     iterations=    18 aa     -1.12097       -0.350057E-01     1.45315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05581271     iterations=     9 aa    -0.341179        -1.02727       -0.589243E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71316830     iterations=    13 aa     -1.31038        -2.20521        -1.38451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38935165     iterations=    24 aa     0.291950       -0.878095        -1.00683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82492468     iterations=    17 aa     -1.89500       -0.597688        0.787418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82536278     iterations=     8 aa      1.51320        -1.01016       -0.975271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38935165     iterations=    15 aa     0.754371E-01     2.43724       -0.897620    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71316830     iterations=    11 aa     -1.01875        -1.22705         2.86468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48745595     iterations=    32 aa    -0.523851E-01    -2.43312        0.748307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81093869     iterations=    10 aa    -0.865265        -1.32513        0.718982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32452730     iterations=     7 aa      2.24820       -0.960082        -1.20507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38935165     iterations=    11 aa     0.785338       -0.418965        0.409616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23553718     iterations=    12 aa    -0.665834        0.611377        0.576281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30624415     iterations=    11 aa      1.94177        0.597931        -1.72421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09424111     iterations=     9 aa    -0.245920       -0.555318E-02   -0.650148E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71316830     iterations=     9 aa     0.196353E-02     1.12113        -1.45076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30624415     iterations=    21 aa     -1.19333         1.36062         1.15450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44499925     iterations=    10 aa     0.173589        0.956574         1.47439    
guidesymopt> BEST orientation guidesym value     -20.71316830     for aa     0.1963531979E-02     1.121127258        -1.450760248     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9048326     RMS=    0.7555323521E-02
guidesymcheck> mean and sd:         0.4474536621        0.3149167697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4087339425        1.4087339425       -3.5923752174
guidesymcheck> mean and sd:         0.4218919244        0.2614390038 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43484 E=    -119.432385356064     steps=   91 RMS= 0.75506E-02 Markov E=    -120.904832586983     t=     2634.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43485 E=    -120.539003290704     steps=   77 RMS= 0.75264E-02 Markov E=    -120.904832586983     t=     2634.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43486 E=    -120.565543956207     steps=   88 RMS= 0.77144E-02 Markov E=    -120.904832586983     t=     2634.2
guidesymopt> initial guidesym value for identity orientation=    -19.91532772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48192155    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39189600     iterations=    14 aa      1.89379         1.26019       -0.163517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06678092     iterations=    11 aa     -1.72798        0.289667       -0.348919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93099257     iterations=    25 aa      1.43278        0.203476        0.795126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97038186     iterations=     9 aa     -2.90144       -0.490257E-01   -0.232631E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30561672     iterations=     9 aa    -0.645961       -0.666953        -2.49443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04869848     iterations=     7 aa      1.51803         2.46543        0.460096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16431070     iterations=     9 aa     0.662520        0.803996         1.29132    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54086823     iterations=     8 aa      1.94263       -0.897716        0.438411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14125615     iterations=     7 aa     -1.35175        -2.38724       -0.742921    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54086823     iterations=    11 aa     0.583821         1.17938        -2.18316    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54086823     iterations=     9 aa    -0.356841         1.00060       -0.773511    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54086823     iterations=     9 aa    -0.885597        0.550097        0.447446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20083995     iterations=    12 aa      2.94740        0.324010       -0.131262E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48192155     iterations=    14 aa     0.510595E-01     1.10727         1.27880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39189600     iterations=    20 aa    -0.992762        0.470132        -2.18347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21381328     iterations=    16 aa    -0.756248        0.496835        0.914179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16431070     iterations=     7 aa     0.835379        0.522706        0.703278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06678092     iterations=    14 aa     0.101898         1.90918         2.24687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20083995     iterations=    11 aa     0.306382E-01   -0.267622         3.03899    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54086823     iterations=    15 aa    -0.750050        0.710471        0.794891E-01
guidesymopt> BEST orientation guidesym value     -20.54086823     for aa    -0.7500503389        0.7104708038        0.7948906873E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5655440     RMS=    0.7714405646E-02
guidesymcheck> mean and sd:         0.4926033248        0.4028739945 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.2332731158        2.2332731158       -3.7494575183
guidesymcheck> mean and sd:         0.4969054054        0.3842070118 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43487 E=    -118.786439928483     steps=  110 RMS= 0.63788E-02 Markov E=    -120.565543956207     t=     2634.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43488 E=    -120.564739450568     steps=   73 RMS= 0.70091E-02 Markov E=    -120.565543956207     t=     2634.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43489 E=    -120.593223589439     steps=   56 RMS= 0.79568E-02 Markov E=    -120.564739450568     t=     2634.4
guidesymopt> initial guidesym value for identity orientation=    -19.88712640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49566387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52626059     iterations=     9 aa      2.08454        0.206427       -0.593351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51119014     iterations=    10 aa     0.550292        0.872802        0.316887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86878387     iterations=    11 aa      1.21003        -1.81302        -1.36629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49566387     iterations=    15 aa      2.31009        0.173462E-01   -0.896680    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75107474     iterations=    15 aa     -1.36238        -2.13379        -1.46481    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75107474     iterations=     9 aa    -0.619868        0.877225       -0.313164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00785934     iterations=     6 aa     -1.96885        0.830563        -1.72749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01957439     iterations=    14 aa      1.06810       -0.293329       -0.104805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51119014     iterations=    14 aa     0.521781        -2.27535         1.07998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00897531     iterations=     7 aa     -1.34754        -1.86664        0.896931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49566387     iterations=    14 aa      2.18035        0.503373       -0.667782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03006098     iterations=     8 aa      1.94623        -2.11360       -0.479327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06970593     iterations=     9 aa    -0.628498         2.85169        -1.51938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35175682     iterations=     8 aa    -0.751797        -2.41668       -0.910952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08717455     iterations=    16 aa    -0.478040        0.207940       -0.408593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06970593     iterations=     6 aa    -0.472867         1.35117         2.71309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43540990     iterations=    17 aa     0.100638       -0.915891        -1.07959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51119014     iterations=    10 aa    -0.535065        -2.10229        0.572932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02422275     iterations=     7 aa      1.29579         1.62618        -1.64038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41101355     iterations=    10 aa     -2.13772        -2.31535         1.06959    
guidesymopt> BEST orientation guidesym value     -20.75107474     for aa    -0.6198682121        0.8772249552       -0.3131636563     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5932236     RMS=    0.7956766931E-02
guidesymcheck> mean and sd:         0.4823934191        0.3686745025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7416211424        1.7416211424       -3.6445192679
guidesymcheck> mean and sd:         0.4668999000        0.3631221029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8564128340        2.7319486738       -3.6837607445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43490 E=    -119.434058605596     steps=   83 RMS= 0.77569E-02 Markov E=    -120.593223589439     t=     2634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43491 E=    -119.065939536254     steps=  154 RMS= 0.76695E-02 Markov E=    -120.593223589439     t=     2634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43492 E=    -120.476369027457     steps=  161 RMS= 0.62383E-02 Markov E=    -120.593223589439     t=     2634.6
guidesymopt> initial guidesym value for identity orientation=    -19.72046996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52383425    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52838595     iterations=    19 aa     0.828882         1.06384        -2.54950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10035166     iterations=    12 aa    -0.949268        -1.34646        -1.20980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37989766     iterations=    13 aa    -0.760045E-01   -0.939668         1.18661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15368414     iterations=    14 aa    -0.185344E-02     1.67919       -0.245552E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15368414     iterations=    13 aa      1.30643         1.28477        -1.19193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34174910     iterations=    15 aa     0.870148        0.298458       -0.538935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33018424     iterations=     9 aa     0.426236        -2.41502        0.851415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15368414     iterations=    13 aa     -1.75781        0.881397         1.56300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85484595     iterations=    18 aa    -0.308911       -0.400008         1.87851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85985215     iterations=    12 aa     -1.12014         1.47654       -0.919871    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63379211     iterations=     9 aa     0.447719         2.37767       -0.981954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15368414     iterations=    21 aa     -1.82157        0.810483         1.62130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55490965     iterations=     9 aa      1.55924         1.29317       -0.128389E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63379211     iterations=    14 aa    -0.570494         2.19796       -0.550220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52838595     iterations=    13 aa      2.05847         1.82825         1.43999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23754655     iterations=    12 aa     0.658360        0.375059        -1.09536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55490965     iterations=     8 aa     -1.15392         1.03703        -2.46287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15368414     iterations=    21 aa     0.742805         1.55926       -0.690645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13784519     iterations=    13 aa     -1.68009         2.20889        -1.81808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98843487     iterations=     9 aa      1.40898        0.118577       -0.461335E-01
guidesymopt> BEST orientation guidesym value     -20.63379211     for aa     0.4477186522         2.377668362       -0.9819535837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4763690     RMS=    0.6238299205E-02
guidesymcheck> mean and sd:         0.4766945212        0.3791850545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6438011730        1.6438011730       -3.6586120661
guidesymcheck> mean and sd:         0.4919274514        0.4659728514 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.9077850551        4.2814675068       -3.4506156554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43493 E=    -120.487744410776     steps=   61 RMS= 0.51359E-02 Markov E=    -120.476369027457     t=     2634.7
guidesymopt> initial guidesym value for identity orientation=    -19.79234538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59093833    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59093833     iterations=     9 aa    -0.919775        0.725668        0.225617    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59093833     iterations=    11 aa    -0.564260         1.03905       -0.489926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93672332     iterations=    15 aa    -0.356921       -0.573050         1.08478    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70428450     iterations=    15 aa      1.20853         1.66508        0.331618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59093833     iterations=    19 aa    -0.570569         1.03488       -0.478706    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70320887     iterations=     8 aa     -2.54775       -0.165384        0.918805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59093833     iterations=    12 aa     0.444170E-01     1.29118        -1.41410    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70320887     iterations=    10 aa     0.919337       -0.396988E-01     1.67468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97304718     iterations=    12 aa    -0.291651E-01    0.127658         1.31615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04900874     iterations=    11 aa      1.66433        0.594958        -1.69871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59093833     iterations=    16 aa      2.16832        0.639361         1.32039    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70428450     iterations=     9 aa    -0.783481       -0.775276        0.184865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97304718     iterations=    10 aa    -0.137128        0.100775         2.73819    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70320887     iterations=    15 aa     -2.51861        0.371604E-01    0.857349    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59093833     iterations=     9 aa     0.912600         1.29492        -2.35574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24118490     iterations=     8 aa     0.635277         1.75431       -0.577077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92087281     iterations=     9 aa    -0.228532         1.99913        -1.56984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59093833     iterations=     7 aa    -0.752752        0.895316       -0.134273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93672332     iterations=    11 aa      1.76350        -2.25349       -0.928473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88730557     iterations=     9 aa     -1.86056       -0.502356       -0.212905    
guidesymopt> BEST orientation guidesym value     -20.70428450     for aa      1.208533757         1.665076395        0.3316177050     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4877444     RMS=    0.5135930068E-02
guidesymcheck> mean and sd:         0.4703602763        0.4071206445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9654413884        1.9654413884       -3.3302596640
guidesymcheck> mean and sd:         0.4685759088        0.3918856894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7955112897        1.9492858221       -3.9097150571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43494 E=    -118.950235254578     steps=  121 RMS= 0.57906E-02 Markov E=    -120.487744410776     t=     2634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43495 E=    -120.582865321166     steps=   92 RMS= 0.74496E-02 Markov E=    -120.487744410776     t=     2634.9
guidesymopt> initial guidesym value for identity orientation=    -19.88306904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67378570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02311114     iterations=     8 aa      2.71461       -0.150185       -0.154169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01856330     iterations=     6 aa    -0.269860         1.53798         1.32186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02844512     iterations=     7 aa     0.423496       -0.391970        -2.82240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35738544     iterations=    23 aa    -0.429358        -1.26932       -0.655918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27012760     iterations=     9 aa    -0.686147         2.11339         1.05254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34789568     iterations=    11 aa      2.79275        -1.23162         1.32968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24719479     iterations=     9 aa      2.30899       -0.871469        0.569710    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67378570     iterations=    19 aa      2.02460       -0.400550        0.778353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02844512     iterations=     9 aa     0.418073        0.539259E-01    -1.10969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98104927     iterations=    13 aa     -1.69000       -0.855122        0.659286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98352340     iterations=     9 aa    -0.206533         1.99263        -1.53948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45143888     iterations=    17 aa     -2.33168        0.352688       -0.770923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94132914     iterations=     7 aa     -1.63846         1.59946        -1.47262    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67378570     iterations=    10 aa    -0.934614E-01     1.24957        -1.21266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00450729     iterations=    11 aa    -0.292307       -0.574648E-01   -0.587647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98104927     iterations=    14 aa     0.153166        -1.81135        -2.38133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24719479     iterations=    13 aa      1.76287        -1.62620        0.223480    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72467408     iterations=    13 aa    -0.401807       -0.899959        -1.95459    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72467408     iterations=    19 aa     0.866104       -0.212193         1.32132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26399731     iterations=    15 aa      1.57266       -0.781276       -0.236758    
guidesymopt> BEST orientation guidesym value     -20.72467408     for aa     0.8661038145       -0.2121930948         1.321318464     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5828653     RMS=    0.7449579395E-02
guidesymcheck> mean and sd:         0.5112470339        0.4927859890 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      48        1.9922020055        1.9922020055       -3.8151119027
       9        2.1155009412        2.1155009412       -3.4665788346
      39        2.1923411924        2.1923411924       -3.6594783742
guidesymcheck> suggest replacing atom       39 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43496 E=     -119.2558329648 steps=   50 RMS= 0.79454E-02                               t=     2634.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43497 E=     -119.3206294754 steps=   49 RMS= 0.67919E-02                               t=     2635.0
guidesymcheck> mean and sd:         0.5276370422        0.4940897192 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.1085502616        2.1975641831       -3.7108505018
      41        2.2969501232        2.3143777985       -3.4325838045
guidesymcheck> suggest replacing atom       41 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43498 E=     -119.0977462267 steps=   58 RMS= 0.65564E-02                               t=     2635.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43499 E=     -119.5932974640 steps=   84 RMS= 0.68611E-02                               t=     2635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43500 E=    -120.254071089956     steps=  232 RMS= 0.71758E-02 Markov E=    -120.582865321166     t=     2635.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43501 E=    -120.055518481868     steps=   87 RMS= 0.68840E-02 Markov E=    -120.582865321166     t=     2635.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43502 E=    -119.373752442129     steps=   92 RMS= 0.72264E-02 Markov E=    -120.582865321166     t=     2635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43503 E=    -120.016568031341     steps=   67 RMS= 0.73795E-02 Markov E=    -120.582865321166     t=     2635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43504 E=    -120.162049733350     steps=  110 RMS= 0.69640E-02 Markov E=    -120.582865321166     t=     2635.4
guidesymopt> initial guidesym value for identity orientation=    -20.01543775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93111875    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93111875     iterations=    14 aa      2.13903         1.13425         1.46071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16404739     iterations=     9 aa      1.31591         1.91071        -1.80359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66444204     iterations=    13 aa     0.932711        0.135382       -0.838098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32675688     iterations=     9 aa     0.562799        -1.07244         2.46941    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93111875     iterations=     8 aa     -1.13335        -2.13851        -1.45959    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15604134     iterations=     7 aa     -1.56118       -0.323295        0.500791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66444204     iterations=    14 aa     0.151183         1.00662         1.52457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57743050     iterations=    19 aa      1.42459         1.46527        0.163745    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93111875     iterations=     9 aa     -1.28990       -0.620224         2.14095    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07449572     iterations=     9 aa    -0.708630        -1.68520        0.669474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20764329     iterations=    14 aa     -1.82712        0.541908         2.19438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20764329     iterations=    14 aa     0.490778         1.34093       -0.359473    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00033782     iterations=    14 aa     -1.97159         1.04135        0.423821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93111875     iterations=    18 aa     -1.28857       -0.639552         2.16110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34475673     iterations=     9 aa      1.57814         1.11144         1.27105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18915032     iterations=    12 aa    -0.533237        -1.81655        -2.05200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95072341     iterations=     9 aa      2.96116       -0.880524       -0.296994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14296464     iterations=    20 aa      1.83883       -0.187929        -1.52381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93111875     iterations=    14 aa     0.330605        -2.08208       -0.780895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93111875     iterations=    13 aa     0.438359         1.29372        -1.94051    
guidesymopt> BEST orientation guidesym value     -21.00033782     for aa     -1.971588079         1.041354414        0.4238214558     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1620497     RMS=    0.6964008890E-02
guidesymcheck> mean and sd:         0.4338834454        0.4424298337 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.8528740096        1.8528740096       -3.5818336016
      49        1.9442354941        1.9442354941       -3.7854421216
guidesymcheck> suggest replacing atom       49 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43505 E=     -119.6262066219 steps=  130 RMS= 0.41932E-02                               t=     2635.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43506 E=     -118.5150900144 steps=   54 RMS= 0.66380E-02                               t=     2635.5
guidesymcheck> mean and sd:         0.4829287628        0.5729718148 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        2.5245958814        2.6664247767       -3.6637622805
       9        2.8394695054        4.3451367750       -3.6397849438
guidesymcheck> suggest replacing atom        9 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43507 E=     -118.5852776556 steps=   45 RMS= 0.67638E-02                               t=     2635.6
guidesymcheck> suggest replacing atom       48 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43508 E=     -120.3637280275 steps=  134 RMS= 0.72169E-02                               t=     2635.6
guidesymcheck> new minimum improves the energy from     -120.1620497     to     -120.3637280    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43509 E=    -120.364134211226     steps=   76 RMS= 0.52885E-02 Markov E=    -120.363728027478     t=     2635.7
guidesymopt> initial guidesym value for identity orientation=    -19.94590113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83112185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13833122     iterations=     8 aa      1.12019        0.815950        -1.40333    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78254051     iterations=     8 aa     0.317206        0.743145        0.576651    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22732654     iterations=    14 aa     0.202302         2.31054       -0.819463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15635991     iterations=    14 aa     0.290347       -0.331479         1.11289    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22732654     iterations=    14 aa     -1.70833         1.38600        0.250503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05398800     iterations=     8 aa     0.147707        0.404652         1.07089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21259103     iterations=    15 aa    -0.465272        -1.74525         1.63375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87341080     iterations=    17 aa    -0.154152        -2.36406        -1.03399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21259103     iterations=    10 aa    -0.331882        -1.82269         1.74430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83112185     iterations=    14 aa     0.336124        0.800493         1.05241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15088542     iterations=    10 aa     0.818410        0.761180       -0.714487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70068309     iterations=    18 aa     -1.25385       -0.389454E-01    -1.35599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05852170     iterations=    14 aa     -2.01644       -0.397181E-01     1.99586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98434099     iterations=     9 aa     0.618415         1.68175         2.15928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70068309     iterations=    16 aa    -0.560969         2.17903         1.23650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65911123     iterations=    14 aa     0.759301        -1.92110       -0.919752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18704241     iterations=     9 aa     -1.23765        -1.32070        0.836531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15635991     iterations=    12 aa     0.410201       -0.242680         1.73583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83112185     iterations=    11 aa     0.816921        0.208945       -0.683833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70068309     iterations=     9 aa    -0.671250       -0.932214        0.257234    
guidesymopt> BEST orientation guidesym value     -21.22732654     for aa     0.2023022289         2.310535198       -0.8194627687     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3641342     RMS=    0.5288472458E-02
guidesymcheck> mean and sd:         0.3924677263        0.4446391911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.6258128971        2.6258128971       -3.8523603855
guidesymcheck> mean and sd:         0.3996813043        0.4168972373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.9598288690        2.3877084958       -3.8591957482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43510 E=    -119.461202320525     steps=   66 RMS= 0.49552E-02 Markov E=    -120.364134211226     t=     2635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43511 E=    -119.358070862249     steps=  187 RMS= 0.70338E-02 Markov E=    -120.364134211226     t=     2635.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43512 E=    -120.363339717182     steps=   56 RMS= 0.69747E-02 Markov E=    -120.364134211226     t=     2635.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43513 E=    -118.959397623280     steps=   90 RMS= 0.77895E-02 Markov E=    -120.363339717182     t=     2636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43514 E=    -120.362608982213     steps=   65 RMS= 0.69445E-02 Markov E=    -120.363339717182     t=     2636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43515 E=    -119.903800952247     steps=  156 RMS= 0.72997E-02 Markov E=    -120.362608982213     t=     2636.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43516 E=    -119.500708344181     steps=   85 RMS= 0.40679E-02 Markov E=    -120.362608982213     t=     2636.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43517 E=    -120.223351832915     steps=  130 RMS= 0.74036E-02 Markov E=    -120.362608982213     t=     2636.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43518 E=    -120.363749825312     steps=   64 RMS= 0.74631E-02 Markov E=    -120.362608982213     t=     2636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43519 E=    -120.110932553610     steps=   90 RMS= 0.75459E-02 Markov E=    -120.363749825312     t=     2636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43520 E=    -120.363284797742     steps=   56 RMS= 0.70429E-02 Markov E=    -120.363749825312     t=     2636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43521 E=    -120.031707450754     steps=   67 RMS= 0.71842E-02 Markov E=    -120.363284797742     t=     2636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43522 E=    -120.362995599595     steps=   64 RMS= 0.79052E-02 Markov E=    -120.363284797742     t=     2636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43523 E=    -119.088854116223     steps=  115 RMS= 0.68151E-02 Markov E=    -120.362995599595     t=     2636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43524 E=    -119.877296239859     steps=   64 RMS= 0.72573E-02 Markov E=    -120.362995599595     t=     2636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43525 E=    -120.363312855153     steps=  108 RMS= 0.64511E-02 Markov E=    -120.362995599595     t=     2636.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43526 E=    -120.363390457782     steps=   64 RMS= 0.62962E-02 Markov E=    -120.363312855153     t=     2636.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43527 E=    -120.007631711729     steps=  102 RMS= 0.67026E-02 Markov E=    -120.363390457782     t=     2636.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43528 E=    -119.708289593300     steps=   67 RMS= 0.65330E-02 Markov E=    -120.363390457782     t=     2636.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43529 E=    -119.491688491288     steps=  147 RMS= 0.73086E-02 Markov E=    -120.363390457782     t=     2636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43530 E=    -119.888837790881     steps=   84 RMS= 0.73451E-02 Markov E=    -120.363390457782     t=     2636.9
guidesymopt> initial guidesym value for identity orientation=    -19.92211069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97231142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90301723     iterations=     7 aa    -0.793443         1.55285         1.80063    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79768442     iterations=     9 aa     0.333459       -0.895954       -0.577004    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44255267     iterations=    13 aa      1.12883         1.69178        0.234859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44255267     iterations=     7 aa     0.654327        -1.26996         2.17289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24281086     iterations=    10 aa    -0.481478        -1.59486        -1.83809    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79768442     iterations=     9 aa    -0.305585        -1.04538        -1.74443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11990400     iterations=    11 aa    -0.465552         1.50102        0.755557E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68369392     iterations=    10 aa     0.373408         1.13962        -2.20928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72187876     iterations=     8 aa     0.380727       -0.854551        -1.92374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72187876     iterations=     9 aa     0.684398        0.542268         1.50548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82459824     iterations=     5 aa      1.18622       -0.886221E-01    0.282636E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44255267     iterations=    11 aa      2.10029        -1.35403        -1.52764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29954650     iterations=    10 aa     -1.36228         2.41332        0.247244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44255267     iterations=     9 aa    -0.769031         2.19748         1.30199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55191607     iterations=    10 aa     0.391596E-01    0.835552         1.22473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55191607     iterations=    11 aa     -2.50052       -0.141682       -0.754318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97821922     iterations=     6 aa    -0.526893        0.668858         1.73552    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90301723     iterations=    10 aa     -1.68256       -0.562089       -0.854855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97821922     iterations=     8 aa    -0.743476        0.563511         2.20887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29954650     iterations=    16 aa    -0.564171       -0.114100        -2.80746    
guidesymopt> BEST orientation guidesym value     -20.79768442     for aa    -0.3055849340        -1.045379653        -1.744433353     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8888378     RMS=    0.7345122202E-02
guidesymcheck> mean and sd:         0.5024968117        0.5296738222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.4155461567        2.4155461567       -3.6017894848
guidesymcheck> mean and sd:         0.4262749920        0.3902465981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6734966474        1.9475689977       -3.2814579033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43531 E=    -118.824184744094     steps=   84 RMS= 0.66260E-02 Markov E=    -119.888837790881     t=     2636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43532 E=    -120.068909251714     steps=  197 RMS= 0.77338E-02 Markov E=    -119.888837790881     t=     2637.0
guidesymopt> initial guidesym value for identity orientation=    -19.55860026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97894648    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16003890     iterations=    10 aa     0.372544        -1.53234        -3.02014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64184437     iterations=    10 aa      2.00640         1.36528        -1.39589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64184437     iterations=    10 aa     0.752017       -0.843833        0.830676    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97894648     iterations=    11 aa     -1.29346        -2.59561        0.170130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64681982     iterations=     9 aa     -1.91043       -0.562762        -1.59845    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28618930     iterations=     9 aa    -0.882702       -0.658748       -0.346307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16003890     iterations=    12 aa     -1.06424        -2.04040        0.767311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61114790     iterations=     8 aa     0.328684         2.20815         1.40264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58686022     iterations=    23 aa     -1.11444         1.46806       -0.466535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97894648     iterations=    11 aa      1.00625        -2.86490        0.383423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88382315     iterations=    14 aa     0.580036E-01   -0.489334       -0.786500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85516282     iterations=    10 aa     -1.31285        -1.12883        -1.67595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85516282     iterations=     8 aa     -1.55372       -0.958118        -1.89779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94415279     iterations=     7 aa     -1.12895        -1.71155        0.475716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16003890     iterations=    10 aa    -0.455346        -2.37547         1.04640    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.28618930     iterations=    24 aa     -2.14951         1.70394         1.66891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20001283     iterations=    13 aa     0.804099        -1.33419        -3.10960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85516282     iterations=    12 aa     0.880660         1.55852        -1.06916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73918965     iterations=     7 aa    -0.866236         1.06231         1.92680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97894648     iterations=    20 aa    -0.479883E-01    0.317941         2.12528    
guidesymopt> BEST orientation guidesym value     -20.28618930     for aa    -0.8827022518       -0.6587478469       -0.3463066435     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0689093     RMS=    0.7733766630E-02
guidesymcheck> mean and sd:         0.4478828757        0.3233862896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4864985050        0.4124387256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9265434259        2.3982493613       -3.3633266922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43533 E=    -120.067467807260     steps=   70 RMS= 0.77540E-02 Markov E=    -120.068909251714     t=     2637.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43534 E=    -120.204924214192     steps=  130 RMS= 0.67217E-02 Markov E=    -120.067467807260     t=     2637.2
guidesymopt> initial guidesym value for identity orientation=    -19.53029809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12290171    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74135362     iterations=     8 aa     -2.12113       -0.526963       -0.945140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11205598     iterations=    12 aa      2.27845       -0.294567        -1.07617    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16965427     iterations=    10 aa     0.983745       -0.744699        0.251457    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16965427     iterations=     7 aa     -2.10167       -0.748863         1.42853    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72426862     iterations=    11 aa      1.00770        -1.19213        -1.35768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12290171     iterations=    23 aa     0.946756       -0.875316        -2.72339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93160149     iterations=     8 aa      2.11263         2.15313       -0.561927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14223452     iterations=    10 aa    -0.816570        -1.11243        -2.32254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11205598     iterations=    10 aa      2.26840       -0.826476        -1.28557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12290171     iterations=     7 aa     0.635615        0.612122        0.242749E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65473942     iterations=    14 aa     -2.14693         1.11640         1.47060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12290171     iterations=    14 aa     0.320369        0.854239        0.854904    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14223452     iterations=    11 aa     0.960938       -0.478337        0.771101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66175692     iterations=    12 aa     -1.92957        -1.55088        0.518214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11205598     iterations=    17 aa     -1.14800       -0.667180E-01    -1.34851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72384424     iterations=    13 aa     -2.95557       -0.580758       -0.252554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12696378     iterations=    11 aa     0.892364       -0.404461        0.511846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65473942     iterations=     8 aa    -0.815617       -0.864337        -1.00908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14223452     iterations=     7 aa      1.23731        0.271626         1.96712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65473942     iterations=    13 aa      1.86766         1.12393        -1.03169    
guidesymopt> BEST orientation guidesym value     -20.16965427     for aa     0.9837454593       -0.7446988505        0.2514571041     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2049242     RMS=    0.6721744068E-02
guidesymcheck> mean and sd:         0.5319232265        0.4250088120 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8773153774        1.8773153774       -3.7658314123
      41        1.9994470901        1.9994470901       -3.2855967640
guidesymcheck> suggest replacing atom       41 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43535 E=     -119.8051309849 steps=   65 RMS= 0.67470E-02                               t=     2637.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43536 E=     -118.5074225708 steps=   98 RMS= 0.67194E-02                               t=     2637.3
guidesymcheck> mean and sd:         0.5630625684        0.4470997806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.4675613455        3.8030563853       -3.4835192087
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43537 E=    -118.909179028721     steps=  127 RMS= 0.79569E-02 Markov E=    -120.204924214192     t=     2637.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43538 E=    -119.150638125076     steps=  146 RMS= 0.70292E-02 Markov E=    -120.204924214192     t=     2637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43539 E=    -119.107211066760     steps=  126 RMS= 0.59558E-02 Markov E=    -120.204924214192     t=     2637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43540 E=    -118.941655430145     steps=  100 RMS= 0.77986E-02 Markov E=    -120.204924214192     t=     2637.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43541 E=    -119.946858003936     steps=  100 RMS= 0.67707E-02 Markov E=    -120.204924214192     t=     2637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43542 E=    -119.727256847036     steps=  112 RMS= 0.74560E-02 Markov E=    -120.204924214192     t=     2637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43543 E=    -120.041756388164     steps=   98 RMS= 0.65780E-02 Markov E=    -120.204924214192     t=     2637.8
guidesymopt> initial guidesym value for identity orientation=    -19.84067575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72678316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53421894     iterations=    14 aa    -0.387853        0.999831         1.97573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92760491     iterations=     7 aa     0.812489E-01    -1.81876         2.00135    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72678316     iterations=    12 aa     -1.14389        0.278519E-01     1.20093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53421894     iterations=    14 aa      1.97562        -1.95190         1.31959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47441324     iterations=    20 aa    -0.654749         2.25240         1.04188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20621382     iterations=     8 aa      1.62089        -2.34379        0.613510E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47797039     iterations=     8 aa     -1.28584         1.25877        0.497314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47797039     iterations=    11 aa      1.04560       -0.931297        0.655959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99450127     iterations=    20 aa    -0.281490       -0.155909       -0.856958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47797039     iterations=    11 aa     -1.60532       -0.997482        -2.30217    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76556356     iterations=    15 aa     0.495456       -0.855785       -0.485753E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72678316     iterations=    20 aa      2.08351       -0.437398        0.588106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25594025     iterations=    12 aa     0.639752        -1.89895        -1.47521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47797039     iterations=     8 aa     -1.62826        0.899325        0.876778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47441324     iterations=     7 aa      2.21875        0.422104       -0.822492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47797039     iterations=    15 aa    -0.188126        -1.42600       -0.968245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53421894     iterations=    11 aa     0.669793        0.589895       -0.274460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53421894     iterations=    13 aa     0.139285        0.923161         1.02710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47797039     iterations=    14 aa     0.305985         1.83490       -0.877387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30689458     iterations=     6 aa      2.61415        -1.17582         1.22444    
guidesymopt> BEST orientation guidesym value     -20.76556356     for aa     0.4954563408       -0.8557849654       -0.4857528824E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0417564     RMS=    0.6577996625E-02
guidesymcheck> mean and sd:         0.4882909274        0.4199996997 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4763982988        0.4047480407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7288151922        2.4991176333       -3.6893900132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43544 E=    -119.380791493726     steps=   90 RMS= 0.72896E-02 Markov E=    -120.041756388164     t=     2637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43545 E=    -119.784774520336     steps=   91 RMS= 0.77080E-02 Markov E=    -120.041756388164     t=     2637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43546 E=    -119.517903548394     steps=  105 RMS= 0.73210E-02 Markov E=    -120.041756388164     t=     2638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43547 E=    -120.150314252165     steps=  100 RMS= 0.79986E-02 Markov E=    -120.041756388164     t=     2638.0
guidesymopt> initial guidesym value for identity orientation=    -20.15107808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87447010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87512434     iterations=     9 aa     -1.36792        -1.83916        0.186794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49316824     iterations=    10 aa    -0.179983         1.46561        0.385987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68344516     iterations=    25 aa     -1.22211        0.563686        -1.88020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28956326     iterations=     5 aa     -1.63865        0.464481         1.32432    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87447010     iterations=    17 aa    -0.438346         2.16879       -0.373973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27240490     iterations=    11 aa    -0.706934         1.55678        0.299214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87447010     iterations=    20 aa     0.973027       -0.341270         1.28668    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02800526     iterations=     7 aa      1.49169        -1.73740         2.19419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49316824     iterations=     9 aa     -1.50404        -1.06279        -1.23395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80161221     iterations=    21 aa      2.17458         1.17781         1.31617    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17486282     iterations=    13 aa      2.74586        0.544992        -1.10541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35326107     iterations=    12 aa    -0.863114         1.90683        -1.51956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47261891     iterations=     7 aa     0.871772        0.319578         1.36400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32897720     iterations=     9 aa    -0.927404        -1.21066         1.07982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80161221     iterations=    14 aa    -0.786204        0.667148        0.370150E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80050455     iterations=    14 aa      1.33865        -1.74888       -0.180844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49316824     iterations=     8 aa     0.630664         1.34627       -0.524630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49316824     iterations=     8 aa    -0.922668        -1.45419       -0.674099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80050455     iterations=    29 aa    -0.376927        0.894961       -0.767798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35326107     iterations=    12 aa    -0.541819E-01    -1.97295        -2.44617    
guidesymopt> BEST orientation guidesym value     -20.87512434     for aa     -1.367915982        -1.839164021        0.1867939717     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1503143     RMS=    0.7998638328E-02
guidesymcheck> mean and sd:         0.4438506471        0.3508497531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5425095561        1.5425095561       -3.7861182779
guidesymcheck> mean and sd:         0.4427275980        0.3440067739 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5404549974        1.7615303596       -3.8890787983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43548 E=    -120.062580901090     steps=   95 RMS= 0.66788E-02 Markov E=    -120.150314252165     t=     2638.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43549 E=    -117.900322765543     steps=  102 RMS= 0.59106E-02 Markov E=    -120.150314252165     t=     2638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43550 E=    -119.949640052552     steps=   58 RMS= 0.39495E-02 Markov E=    -120.150314252165     t=     2638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43551 E=    -120.145195846730     steps=  138 RMS= 0.75857E-02 Markov E=    -120.150314252165     t=     2638.3
guidesymopt> initial guidesym value for identity orientation=    -20.21476775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88725578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55228501     iterations=     9 aa     -1.46474        0.311714       -0.811967E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08929216     iterations=    12 aa     -1.58026        0.913352E-01    -2.44841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55228501     iterations=    19 aa    -0.338484         1.82547        -1.88269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86433083     iterations=    12 aa     0.830122        0.989428        -2.63004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86433083     iterations=     8 aa      2.42170        0.532850         1.03817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14712878     iterations=     6 aa    -0.750960        0.296732E-01    -2.12829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27208821     iterations=    13 aa    -0.517078        0.928433E-01    -1.25477    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88725578     iterations=    14 aa      1.06395        0.977879E-01     1.73011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14712878     iterations=    19 aa    -0.883127E-01   -0.618360        0.702918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55228501     iterations=    12 aa     0.864806         2.21539        -2.50269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35753224     iterations=    10 aa     0.376394        -2.48820        0.672599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37110291     iterations=    11 aa     0.609153        0.702414         1.75111    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88725578     iterations=    17 aa     0.397339       -0.849862       -0.524636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55228501     iterations=     8 aa     -1.37206        0.637705       -0.443559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30083337     iterations=     7 aa      1.04142        0.738167        0.914468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37110291     iterations=    13 aa     -2.33517        0.523738E-01    0.540850E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27712826     iterations=     9 aa     -2.01939       -0.373669         1.68633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49321354     iterations=    15 aa      1.15399        -1.11414         1.09019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71864996     iterations=    14 aa    -0.482576        0.975882       -0.572988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14236999     iterations=     9 aa      1.69032       -0.370402        -1.11659    
guidesymopt> BEST orientation guidesym value     -20.88725578     for aa     0.2490447150       -0.9245252209       -0.8463937909     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1451958     RMS=    0.7585708457E-02
guidesymcheck> mean and sd:         0.4527462545        0.3520409104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6256993287        1.6256993287       -3.7714967511
guidesymcheck> mean and sd:         0.4507587793        0.3434378774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5150205012        2.0461527444       -3.7966699380
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43552 E=    -118.588209463424     steps=   65 RMS= 0.60454E-02 Markov E=    -120.145195846730     t=     2638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43553 E=    -118.896992942524     steps=   75 RMS= 0.78136E-02 Markov E=    -120.145195846730     t=     2638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43554 E=    -120.050345803603     steps=  107 RMS= 0.74534E-02 Markov E=    -120.145195846730     t=     2638.5
guidesymopt> initial guidesym value for identity orientation=    -20.28562221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15393559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38004973     iterations=     9 aa      2.27991       -0.548173         1.26673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43382773     iterations=    19 aa    -0.449459E-01    0.940389        -1.88330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52061914     iterations=     9 aa      2.11231        -1.81322         1.13621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52061914     iterations=    14 aa     -1.03011        0.614494         2.89296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48222398     iterations=     9 aa    -0.169813         2.84932        0.484660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69733129     iterations=    20 aa     -1.05785       -0.870925E-01    -1.06508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38004973     iterations=    16 aa     0.780794        0.967134        -1.62466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30385533     iterations=     9 aa      2.73142       -0.224922        0.799652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61744918     iterations=    15 aa     0.976651       -0.145917        -1.63477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67759448     iterations=     9 aa     -1.26657       -0.131445         1.61234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67759448     iterations=    13 aa      1.66092        -1.17103        0.249068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57604364     iterations=    25 aa     -1.25347         1.00943       -0.876391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32379936     iterations=    12 aa     -1.51449         1.50624        -1.75604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69733129     iterations=    15 aa     -1.39963         2.26300         1.45484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48910826     iterations=     9 aa     0.683790         2.21846        0.334860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67759448     iterations=     9 aa      2.20616        0.868287         1.37523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61744918     iterations=    19 aa     0.886862        0.197584       -0.956900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46256887     iterations=    12 aa     -1.83757       -0.513536E-01    -1.91281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69733129     iterations=     9 aa    -0.149031        -1.09397         1.39423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69733129     iterations=    14 aa     -1.02456       -0.194462       -0.874367    
guidesymopt> BEST orientation guidesym value     -21.15393559     for aa     0.8575672155       -0.3933468602        0.6657926452     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0503458     RMS=    0.7453352958E-02
guidesymcheck> mean and sd:         0.4282024871        0.3333013943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5358023515        1.5358023515       -2.9749597396
guidesymcheck> mean and sd:         0.4047881636        0.2958466549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5532208900        1.5787707882       -3.4680427277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43555 E=    -120.050720376827     steps=   68 RMS= 0.74733E-02 Markov E=    -120.050345803603     t=     2638.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43556 E=    -119.444825139024     steps=  127 RMS= 0.71429E-02 Markov E=    -120.050720376827     t=     2638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43557 E=    -119.907859510769     steps=  116 RMS= 0.70750E-02 Markov E=    -120.050720376827     t=     2638.7
guidesymopt> initial guidesym value for identity orientation=    -20.35153634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20848434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20848434     iterations=    11 aa    -0.120113        -1.06502        -1.64709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42470135     iterations=    12 aa      1.03909         1.61319         1.39801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38502298     iterations=    10 aa     -1.52707         2.12616         1.74774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54810280     iterations=    15 aa      1.26331         2.58044         1.34374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38502298     iterations=    13 aa      2.07287       -0.169686       -0.893680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54810280     iterations=    26 aa      2.26245       -0.358786        0.351061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47579652     iterations=    27 aa    -0.182375         2.35311        0.892098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53200258     iterations=    10 aa     -1.91858       -0.689574        -1.78276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31580081     iterations=     6 aa     -2.74456        0.669548         1.06589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43706357     iterations=    16 aa    -0.305206        0.797771         1.96354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62136532     iterations=    20 aa     0.978527       -0.217496        -1.75854    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20848434     iterations=    10 aa     0.603360       -0.724899       -0.170482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62136532     iterations=    16 aa     0.146587        0.922774         1.27750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20709933     iterations=    33 aa     -1.59379         1.53517        -1.14936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35262198     iterations=    11 aa      2.32236        -2.10872        0.739280E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47579652     iterations=     9 aa    -0.994589E-01    -1.00469         1.21507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54810280     iterations=    16 aa     -1.90239        -2.32528        -1.37942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26395761     iterations=    10 aa    -0.573536        -1.43842       -0.322215E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47579652     iterations=    12 aa      2.38399       -0.298924       -0.986175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62136532     iterations=    17 aa     0.374073        -2.46947        0.967900    
guidesymopt> BEST orientation guidesym value     -21.20848434     for aa      1.090319423        0.4281373461         2.107960454     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9078595     RMS=    0.7074971814E-02
guidesymcheck> mean and sd:         0.4015413186        0.3365868926 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.4507163097        1.4507163097       -3.1382499847
      23        1.4783222380        1.4783222380       -3.5155960122
guidesymcheck> suggest replacing atom       23 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43558 E=     -120.2045142921 steps=  134 RMS= 0.66363E-02                               t=     2638.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43559 E=     -119.1835725181 steps=   68 RMS= 0.57177E-02                               t=     2638.9
guidesymcheck> mean and sd:         0.3681490885        0.2658920276 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.9078595     to     -120.2045143    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43560 E=    -120.218299311236     steps=   77 RMS= 0.59964E-02 Markov E=    -120.204514292083     t=     2638.9
guidesymopt> initial guidesym value for identity orientation=    -20.10727967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68038409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55182045     iterations=    17 aa     0.684192        0.497467        0.716520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33928927     iterations=    11 aa    -0.213746        -1.73060       -0.289746    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05790915     iterations=     7 aa    -0.505324       -0.959361       -0.230035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23498551     iterations=    15 aa      1.92908       -0.577980        -1.06770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15292744     iterations=    14 aa    -0.640961E-01   -0.457912E-01    0.404834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33928927     iterations=    14 aa     -1.59916        0.587444         1.82927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46081408     iterations=    11 aa     0.581835        -2.37120        0.555892    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68038409     iterations=    25 aa     0.164084        -2.07475        -1.02968    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68038409     iterations=     9 aa      2.00372       -0.200136        0.783535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32329644     iterations=    15 aa     -1.23275       -0.329860         2.63415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17089377     iterations=    14 aa      1.26777       -0.623998       -0.413805    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68038409     iterations=    14 aa      1.98650       -0.266553        0.740596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54394175     iterations=    11 aa    -0.535362E-01    -2.37442        0.916602    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33928927     iterations=     6 aa    -0.261141         1.38471        0.185818    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94939782     iterations=    12 aa     -1.36378         1.69783       -0.125266    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94939782     iterations=    12 aa      2.53018         1.58248        -1.52576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15292744     iterations=    15 aa      1.46428         2.70828        0.736243E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55928182     iterations=     7 aa     0.919334       -0.499224        -2.14303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47939115     iterations=    10 aa    -0.157440        0.684344        -3.00472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54394175     iterations=    17 aa    -0.326300        -2.30738        0.802861    
guidesymopt> BEST orientation guidesym value     -20.94939782     for aa      2.530181718         1.582478441        -1.525758624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2182993     RMS=    0.5996370371E-02
guidesymcheck> mean and sd:         0.4288201163        0.3859899116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.5255940853        2.5255940853       -3.7636851912
guidesymcheck> mean and sd:         0.4659306615        0.4598729286 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.9264138572        2.9649579378       -3.7788707052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43561 E=    -119.810143444681     steps=   89 RMS= 0.56259E-02 Markov E=    -120.218299311236     t=     2639.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43562 E=    -119.878523071256     steps=  148 RMS= 0.77254E-02 Markov E=    -120.218299311236     t=     2639.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43563 E=    -119.602355862886     steps=  157 RMS= 0.73263E-02 Markov E=    -120.218299311236     t=     2639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43564 E=    -119.459950802445     steps=  108 RMS= 0.73692E-02 Markov E=    -120.218299311236     t=     2639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43565 E=    -119.582881786414     steps=   92 RMS= 0.67339E-02 Markov E=    -120.218299311236     t=     2639.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43566 E=    -119.403645707139     steps=   79 RMS= 0.77575E-02 Markov E=    -120.218299311236     t=     2639.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43567 E=    -119.141421278662     steps=  101 RMS= 0.47366E-02 Markov E=    -120.218299311236     t=     2639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43568 E=    -120.007400145543     steps=   86 RMS= 0.72249E-02 Markov E=    -120.218299311236     t=     2639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43569 E=    -119.260129701501     steps=  112 RMS= 0.50974E-02 Markov E=    -120.218299311236     t=     2639.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43570 E=    -118.727171284621     steps=  128 RMS= 0.75946E-02 Markov E=    -120.218299311236     t=     2639.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43571 E=    -119.658460451479     steps=   77 RMS= 0.57605E-02 Markov E=    -120.218299311236     t=     2639.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43572 E=    -119.860458439387     steps=   75 RMS= 0.71770E-02 Markov E=    -120.218299311236     t=     2639.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43573 E=    -119.735198687231     steps=  145 RMS= 0.71553E-02 Markov E=    -120.218299311236     t=     2639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43574 E=    -119.775041356342     steps=  130 RMS= 0.77537E-02 Markov E=    -120.218299311236     t=     2639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43575 E=    -118.601991971838     steps=  105 RMS= 0.46522E-02 Markov E=    -120.218299311236     t=     2639.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43576 E=    -120.134994702258     steps=   70 RMS= 0.61382E-02 Markov E=    -120.218299311236     t=     2639.9
guidesymopt> initial guidesym value for identity orientation=    -20.05210976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54322686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46081918     iterations=     7 aa     0.958892         1.06210        -2.27522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62538431     iterations=    16 aa    -0.142336         1.32173        -1.32646    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68512400     iterations=     7 aa      1.79096         1.65492        -1.22036    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48130008     iterations=     9 aa      1.98119        -1.19292        -1.65348    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82910804     iterations=     8 aa     0.191733         2.33197       -0.891875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02671964     iterations=    11 aa     -1.19972         1.41170       -0.997616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41061749     iterations=    10 aa     -2.25992        0.670204        0.159534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50232441     iterations=    16 aa      2.11539        -1.70605        -1.43529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06243752     iterations=     9 aa     -2.59091        0.785880         1.70231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54322686     iterations=    12 aa     -1.15697       -0.309997         1.95246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50232441     iterations=    15 aa     0.345609E-01     2.29254        0.815605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68512400     iterations=    16 aa     -2.00089         1.07288        0.875955    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82910804     iterations=    12 aa    -0.154685        -1.07471        -1.61629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40838953     iterations=    13 aa    -0.385903        0.155202        -1.15091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29675498     iterations=    14 aa    -0.177072        -1.72670       -0.139514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06447719     iterations=     7 aa     0.667008         1.63568       -0.552414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62538431     iterations=    10 aa      2.03477       -0.310061E-01    0.891268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68512400     iterations=    23 aa     -2.35959        0.463821         1.16669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62538431     iterations=     8 aa    -0.796365        0.925451       -0.286991    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29675498     iterations=    15 aa     0.820441        -1.58778        0.706503    
guidesymopt> BEST orientation guidesym value     -20.82910804     for aa    -0.1546850967        -1.074706135        -1.616286671     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1349947     RMS=    0.6138151077E-02
guidesymcheck> mean and sd:         0.5410962503        0.6360262608 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.6052628537        2.6052628537       -3.5800220293
      26        3.9056083337        3.9056083337       -3.8825459532
guidesymcheck> suggest replacing atom       26 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43577 E=     -117.9397284991 steps=  106 RMS= 0.72211E-02                               t=     2640.0
guidesymcheck> suggest replacing atom       28 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43578 E=     -118.4808612337 steps=   74 RMS= 0.61748E-02                               t=     2640.0
guidesymcheck> mean and sd:         0.5145516472        0.6175567662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        4.2661013771        4.2776645514       -3.5124066374
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43579 E=    -119.202933085216     steps=  117 RMS= 0.63397E-02 Markov E=    -120.134994702258     t=     2640.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43580 E=    -119.937316834415     steps=   93 RMS= 0.67953E-02 Markov E=    -120.134994702258     t=     2640.2
guidesymopt> initial guidesym value for identity orientation=    -20.09025626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80941330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29727331     iterations=     8 aa     0.373902       -0.315666        0.600016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60423259     iterations=     8 aa    -0.992066       -0.306854       -0.944642    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85568612     iterations=    14 aa     0.448014E-01    -1.02803       -0.808132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44133802     iterations=     9 aa      1.96861        -2.18041       -0.410320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23225156     iterations=    11 aa     0.107977       -0.169864        -2.40562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44133802     iterations=    15 aa    -0.327844        0.778957E-01   -0.795330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80941330     iterations=    13 aa      1.56119        -1.52698       -0.124730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41847803     iterations=    11 aa    -0.202323        -1.65137       -0.298116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32210818     iterations=     9 aa      2.01669       -0.443403         1.54188    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41847803     iterations=     9 aa      1.66251       -0.903845         1.46187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80941330     iterations=    12 aa      1.93786         1.84017         1.37715    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85568612     iterations=    13 aa     -1.36870       -0.676224        -2.79987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54350645     iterations=    14 aa     -1.10178       -0.169689        -2.56151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55533474     iterations=    12 aa     0.978813       -0.261641        -2.65291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80941330     iterations=    10 aa     -1.06451       -0.380185         1.83461    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85568612     iterations=     8 aa     0.768852       -0.669382        0.673806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44133802     iterations=     8 aa    -0.257515         3.06181        0.506774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55351250     iterations=    18 aa     -1.32557        0.299418        -1.26513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60423259     iterations=    18 aa      1.03835         1.89421        0.292907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41847803     iterations=    12 aa    -0.582168         1.39126        0.519323    
guidesymopt> BEST orientation guidesym value     -20.85568612     for aa     0.7688523399       -0.6693818505        0.6738062915     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9373168     RMS=    0.6795262202E-02
guidesymcheck> mean and sd:         0.5246280303        0.6042533110 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.8061275943        2.8061275943       -3.5877756245
      26        3.6793548074        3.6793548074       -3.8950405280
guidesymcheck> suggest replacing atom       26 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43581 E=     -119.2603569589 steps=  127 RMS= 0.75082E-02                               t=     2640.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43582 E=     -120.5672457653 steps=  137 RMS= 0.76359E-02                               t=     2640.3
guidesymcheck> mean and sd:         0.5511122322        0.6244225522 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        2.5642035142        2.6584901993       -3.6234341531
      39        3.9954285738        4.8564628634       -3.8686063405
guidesymcheck> suggest replacing atom       39 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43583 E=     -118.5223889710 steps=   87 RMS= 0.64206E-02                               t=     2640.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43584 E=     -120.0408487849 steps=  145 RMS= 0.58928E-02                               t=     2640.5
guidesymcheck> new minimum improves the energy from     -119.9373168     to     -120.5672458    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43585 E=    -118.261271797966     steps=  101 RMS= 0.68169E-02 Markov E=    -120.567245765270     t=     2640.5
guidesymopt> initial guidesym value for identity orientation=    -20.02306530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67348016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20162163     iterations=    15 aa     -1.24548         2.30737         1.84321    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73706958     iterations=    11 aa    -0.474018       -0.876756        0.495735    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24119386     iterations=     7 aa     -3.02229        0.672138E-01   -0.835395E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00627945     iterations=    15 aa    -0.524926         1.44950         1.13467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66209312     iterations=    10 aa      2.35121        0.997964         1.16132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94094957     iterations=    14 aa     -1.04994        -1.20429         1.73891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23381237     iterations=     8 aa     0.520775         2.19686        0.289762E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63867306     iterations=    11 aa     0.717301       -0.727304        0.573609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11449747     iterations=    16 aa     0.246784       -0.209460         1.07332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59688704     iterations=     6 aa    -0.120118E-01    -1.04488        -1.36047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67348016     iterations=    18 aa     -2.93927       -0.997265        -1.50046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63867306     iterations=     8 aa     0.236038       -0.986384       -0.419380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52801115     iterations=    23 aa    -0.750075         1.18116         2.37118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59688704     iterations=    13 aa     0.623161       -0.727225       -0.408202E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19934787     iterations=     7 aa     -1.41874         2.04831        -1.41516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48989760     iterations=     8 aa     0.812950        0.665110        -2.67325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30760757     iterations=    27 aa      2.30120        -1.67347         1.14118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25535012     iterations=    10 aa     0.617590        0.468610        0.301462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67348016     iterations=    12 aa     -1.08219       -0.819564E-02     1.66714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23381237     iterations=    12 aa      1.22800       -0.413633         2.73238    
guidesymopt> BEST orientation guidesym value     -20.73706958     for aa    -0.4740182983       -0.8767559607        0.4957352838     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5672458     RMS=    0.6816948837E-02
guidesymcheck> mean and sd:         0.4798299643        0.3102317907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4889755293        0.4030286296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.8269040098        3.8099325640       -3.9234097596
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43586 E=    -119.781233136059     steps=   92 RMS= 0.74380E-02 Markov E=    -120.567245765270     t=     2640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43587 E=    -121.029654568016     steps=   73 RMS= 0.79488E-02 Markov E=    -120.567245765270     t=     2640.7
guidesymopt> initial guidesym value for identity orientation=    -19.95074911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68039119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57899575     iterations=    12 aa      1.00930        0.375275       -0.792026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57899575     iterations=    16 aa     -1.05138         1.11876         2.66276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03522517     iterations=     9 aa    -0.380512E-01   -0.103686        0.341141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35373060     iterations=     8 aa     0.837458        0.561164E-01    0.792077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57899575     iterations=     6 aa    -0.160430E-01    -2.23540        0.896599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25514221     iterations=    12 aa     0.764017        0.228511       -0.368063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35373060     iterations=     7 aa     -1.79695        -1.92223         1.04827    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68039119     iterations=    19 aa     0.294608         1.09949        -1.88773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95284147     iterations=     7 aa      1.46067        0.712776        -1.46034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35373060     iterations=    10 aa    -0.253151        -1.13030        -2.65612    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68039119     iterations=    13 aa      1.83701        -1.20068        0.245010    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68039119     iterations=    25 aa     0.245592         1.09542        -1.81479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95284147     iterations=     6 aa     -2.09494       -0.198788        -1.76770    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68039119     iterations=    12 aa      2.09121       -0.770009        0.495707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92491656     iterations=    11 aa     -1.53952       -0.932551        -1.64186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54128318     iterations=    19 aa    -0.920260       -0.229160        -1.00208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35172630     iterations=    12 aa     0.552520        -1.63495        -2.25884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95188212     iterations=    16 aa     -1.66771        0.533545        0.270798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05249386     iterations=     5 aa     0.668259E-01    0.132695         1.65886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08564559     iterations=     9 aa      2.18981        -1.34194         1.36037    
guidesymopt> BEST orientation guidesym value     -20.68039119     for aa      1.837012464        -1.200679976        0.2450101774     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0296546     RMS=    0.7948801477E-02
guidesymcheck> mean and sd:         0.5390537823        0.5281610482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        3.6564446688        3.6564446688       -3.8809375373
guidesymcheck> mean and sd:         0.4977220674        0.3838120268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.1002065680        5.7566512368       -3.8809375373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43588 E=    -119.734105962960     steps=  132 RMS= 0.62801E-02 Markov E=    -121.029654568016     t=     2640.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43589 E=    -119.948086037482     steps=   77 RMS= 0.68155E-02 Markov E=    -121.029654568016     t=     2640.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43590 E=    -119.313944084231     steps=   94 RMS= 0.55071E-02 Markov E=    -121.029654568016     t=     2640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43591 E=    -118.620150780500     steps=  142 RMS= 0.72318E-02 Markov E=    -121.029654568016     t=     2640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43592 E=    -121.236166915809     steps=  149 RMS= 0.79233E-02 Markov E=    -121.029654568016     t=     2641.0
guidesymopt> initial guidesym value for identity orientation=    -19.89597923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44961596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72207379     iterations=     8 aa    -0.553163        0.590663         1.39528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94734454     iterations=     7 aa     0.232207        -1.84076        -2.45374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86587134     iterations=    10 aa      1.17564         2.54454        0.649664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77756335     iterations=    12 aa     -2.37534        -1.65136       -0.591965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07254952     iterations=     7 aa     0.795115        0.470878E-01   -0.801458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93849782     iterations=     8 aa     0.749379        -1.07572         1.53674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86587134     iterations=    11 aa      1.14385        -2.65477       -0.740977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94734454     iterations=    11 aa      1.28909       -0.204308       -0.413502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73448572     iterations=     9 aa    -0.912790       -0.373445         1.03387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95502944     iterations=    13 aa     -2.52616         1.17384        0.612217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96619125     iterations=     9 aa     -2.74230        -1.34211       -0.128123E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95502944     iterations=    13 aa    -0.993104E-01   -0.520540       -0.684213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95588599     iterations=    15 aa     0.496717E-02   -0.990401        0.504425    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44961596     iterations=    10 aa    -0.266124       -0.941936        0.970346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33537233     iterations=     8 aa      1.14440       -0.894385        -2.56300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80238371     iterations=     7 aa    -0.668968         1.62840         1.53770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04564871     iterations=    11 aa      1.44816        0.925275E-02     1.80707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76738201     iterations=     8 aa      2.04544       -0.583872         1.71348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83432836     iterations=     7 aa     0.125616        -1.35649         1.03217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93849782     iterations=     7 aa     0.936004       -0.999062         1.77864    
guidesymopt> BEST orientation guidesym value     -20.44961596     for aa    -0.2661240156       -0.9419362248        0.9703455107     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2361669     RMS=    0.7923251539E-02
guidesymcheck> mean and sd:         0.4707572352        0.3448650584 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.5241586170        1.5241586170       -3.8626242284
      26        1.7237028387        1.7237028387       -3.8693436611
guidesymcheck> suggest replacing atom       26 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43593 E=     -119.3517818861 steps=   64 RMS= 0.74874E-02                               t=     2641.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43594 E=     -120.0947999485 steps=   63 RMS= 0.65949E-02                               t=     2641.1
guidesymcheck> mean and sd:         0.4936045999        0.4116602852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.6829272525        4.4066300912       -3.7662364895
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43595 E=    -121.236535208228     steps=   58 RMS= 0.60114E-02 Markov E=    -121.236166915809     t=     2641.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43596 E=    -121.236599977795     steps=   95 RMS= 0.49452E-02 Markov E=    -121.236535208228     t=     2641.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43597 E=    -120.893221859343     steps=  119 RMS= 0.78502E-02 Markov E=    -121.236599977795     t=     2641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43598 E=    -119.475299164816     steps=   75 RMS= 0.78006E-02 Markov E=    -121.236599977795     t=     2641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43599 E=    -120.741230871753     steps=   64 RMS= 0.74776E-02 Markov E=    -121.236599977795     t=     2641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43600 E=    -120.710310473122     steps=  134 RMS= 0.63834E-02 Markov E=    -121.236599977795     t=     2641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43601 E=    -119.986974969263     steps=   65 RMS= 0.56910E-02 Markov E=    -121.236599977795     t=     2641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43602 E=    -120.500058326445     steps=   60 RMS= 0.76494E-02 Markov E=    -121.236599977795     t=     2641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43603 E=    -119.776979825892     steps=   73 RMS= 0.62739E-02 Markov E=    -121.236599977795     t=     2641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43604 E=    -119.909645825882     steps=  206 RMS= 0.77360E-02 Markov E=    -121.236599977795     t=     2641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43605 E=    -120.136087429076     steps=  115 RMS= 0.78567E-02 Markov E=    -121.236599977795     t=     2641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43606 E=    -120.018131177040     steps=  119 RMS= 0.73856E-02 Markov E=    -121.236599977795     t=     2641.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43607 E=    -120.629629342834     steps=   95 RMS= 0.62105E-02 Markov E=    -121.236599977795     t=     2641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43608 E=    -120.268900586043     steps=  111 RMS= 0.74020E-02 Markov E=    -121.236599977795     t=     2641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43609 E=    -120.085076368495     steps=   62 RMS= 0.63676E-02 Markov E=    -121.236599977795     t=     2642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43610 E=    -121.235348761629     steps=   85 RMS= 0.76758E-02 Markov E=    -121.236599977795     t=     2642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43611 E=    -120.608980879517     steps=  111 RMS= 0.53336E-02 Markov E=    -121.235348761629     t=     2642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43612 E=    -121.236499804664     steps=   85 RMS= 0.64231E-02 Markov E=    -121.235348761629     t=     2642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43613 E=    -120.962919925974     steps=  133 RMS= 0.69151E-02 Markov E=    -121.236499804664     t=     2642.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43614 E=    -121.279193576006     steps=   57 RMS= 0.73631E-02 Markov E=    -121.236499804664     t=     2642.2
guidesymopt> initial guidesym value for identity orientation=    -20.00022637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38288564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85218583     iterations=     8 aa     -1.70641        0.395888         1.96723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79193715     iterations=    10 aa    -0.264910         2.41681        -1.37643    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63302568     iterations=    11 aa     0.575293        0.684036        0.178708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94534148     iterations=    12 aa     0.764021        0.509294         1.81909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39825103     iterations=    15 aa     -1.92349        -1.84973        -1.55915    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63302568     iterations=    12 aa     -1.71062        -1.46181       -0.737903E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12831628     iterations=    12 aa    -0.173177         2.31215         1.50138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41694971     iterations=    12 aa     -1.11528        -1.53408         2.70293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98507864     iterations=     6 aa     -2.09704        -1.45462       -0.324829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91484804     iterations=     9 aa     -1.84454        0.159848       -0.248480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00598564     iterations=    13 aa      2.57721         1.73063        0.113495E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63302568     iterations=    17 aa     -2.08238       -0.922700       -0.382479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91484804     iterations=    10 aa      1.29461       -0.185787       -0.400086    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63302568     iterations=    15 aa      1.72655        -2.15205         1.31349    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91484804     iterations=     7 aa    -0.937625        -1.87458         1.35029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18577138     iterations=    20 aa      1.40333         2.05603        -1.01364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38288564     iterations=    16 aa      2.33594        0.423785E-01   -0.774067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38288564     iterations=    17 aa      1.04062         1.98665        0.376936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98507864     iterations=    10 aa     0.845923E-01    -2.58554        0.461595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19827795     iterations=    19 aa     0.570872       -0.184878         1.62444    
guidesymopt> BEST orientation guidesym value     -20.63302568     for aa     -1.710615758        -1.461808014       -0.7379026923E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2791936     RMS=    0.7363143690E-02
guidesymcheck> mean and sd:         0.4403336680        0.4246595957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.9725945771        1.9725945771       -3.8874198798
      14        2.4689072646        2.4689072646       -3.7563256640
guidesymcheck> suggest replacing atom       14 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43615 E=     -120.0458465917 steps=   56 RMS= 0.72346E-02                               t=     2642.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43616 E=     -119.5041163754 steps=   63 RMS= 0.53503E-02                               t=     2642.3
guidesymcheck> mean and sd:         0.4343142745        0.3961652379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3377184028        2.7895601971       -3.7436638410
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43617 E=    -120.263367552087     steps=  123 RMS= 0.78924E-02 Markov E=    -121.279193576006     t=     2642.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43618 E=    -120.361707880212     steps=   76 RMS= 0.75137E-02 Markov E=    -121.279193576006     t=     2642.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43619 E=    -120.079813437919     steps=  166 RMS= 0.73571E-02 Markov E=    -121.279193576006     t=     2642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43620 E=    -120.398945018670     steps=   96 RMS= 0.41745E-02 Markov E=    -121.279193576006     t=     2642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43621 E=    -121.280678146850     steps=   75 RMS= 0.55595E-02 Markov E=    -121.279193576006     t=     2642.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43622 E=    -120.395612240896     steps=  111 RMS= 0.71060E-02 Markov E=    -121.280678146850     t=     2642.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43623 E=    -120.166309348850     steps=   71 RMS= 0.65542E-02 Markov E=    -121.280678146850     t=     2642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43624 E=    -120.171352854559     steps=  103 RMS= 0.66935E-02 Markov E=    -121.280678146850     t=     2642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43625 E=    -120.343412506138     steps=  117 RMS= 0.71015E-02 Markov E=    -121.280678146850     t=     2642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43626 E=    -121.037703820808     steps=   88 RMS= 0.69392E-02 Markov E=    -121.280678146850     t=     2642.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43627 E=    -119.663952726310     steps=   77 RMS= 0.57549E-02 Markov E=    -121.280678146850     t=     2643.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43628 E=    -120.604223303580     steps=   93 RMS= 0.75328E-02 Markov E=    -121.280678146850     t=     2643.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43629 E=    -121.093306498128     steps=   72 RMS= 0.60883E-02 Markov E=    -121.280678146850     t=     2643.1
guidesymopt> initial guidesym value for identity orientation=    -19.96104698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02572432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89570286     iterations=     6 aa     0.423988         1.38301       -0.434219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.02337785     iterations=    10 aa      1.51483         1.08182        0.300154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01852339     iterations=     7 aa     0.482222        -2.66257         1.32030    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.02337785     iterations=    10 aa     0.107437         2.15692         1.46130    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41473693     iterations=    10 aa     0.590974        -1.12245         2.34047    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61687088     iterations=    18 aa      2.09508        0.836339         1.36801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02337785     iterations=    14 aa     0.195701        -1.64727         2.11354    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61687088     iterations=    12 aa    -0.767223        0.914517       -0.249791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29765340     iterations=    14 aa    -0.330045       -0.601405        -2.06605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89977304     iterations=    13 aa      1.73265       -0.329841        -2.40583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03947318     iterations=     9 aa     -2.17051        -1.32680         1.90278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96503307     iterations=     8 aa     -1.73419       -0.769637        0.457293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18541479     iterations=    16 aa     -2.01058         1.88571        -1.02294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21631906     iterations=     9 aa     0.358468       -0.836375       -0.989954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20452414     iterations=     8 aa    -0.652680       -0.353436        0.166839    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61687088     iterations=    14 aa     -1.08696        0.519466        0.500083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30289701     iterations=    14 aa     0.281812        0.911524        0.207154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05015840     iterations=     7 aa     -2.82356        0.569976       -0.328331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18541479     iterations=     8 aa     0.870869E-01    0.846950         1.77084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21631906     iterations=    10 aa     0.934072        0.578559         2.19502    
guidesymopt> BEST orientation guidesym value     -20.61687088     for aa     -1.086962631        0.5194664116        0.5000834727     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0933065     RMS=    0.6088265487E-02
guidesymcheck> mean and sd:         0.4433119863        0.3301776183 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4975303985        1.4975303985       -3.3261190996
guidesymcheck> mean and sd:         0.4792943949        0.4065495124 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.7244045731        2.7759758440       -3.8442932676
      54        1.7330597080        2.0568124282       -3.6553541736
      45        1.7567345624        3.2542649609       -3.3261190996
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43630 E=     -120.7283800103 steps=  103 RMS= 0.62266E-02                               t=     2643.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43631 E=     -119.3682278355 steps=   93 RMS= 0.65503E-02                               t=     2643.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43632 E=    -119.396369234578     steps=  167 RMS= 0.72710E-02 Markov E=    -121.093306498128     t=     2643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43633 E=    -119.804331612087     steps=   98 RMS= 0.76548E-02 Markov E=    -121.093306498128     t=     2643.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43634 E=    -120.711214884883     steps=  103 RMS= 0.72154E-02 Markov E=    -121.093306498128     t=     2643.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43635 E=    -120.366749351443     steps=  112 RMS= 0.61535E-02 Markov E=    -121.093306498128     t=     2643.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43636 E=    -118.728001589487     steps=  136 RMS= 0.63787E-02 Markov E=    -121.093306498128     t=     2643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43637 E=    -121.094212420497     steps=   68 RMS= 0.55979E-02 Markov E=    -121.093306498128     t=     2643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43638 E=    -119.836051218742     steps=  101 RMS= 0.73189E-02 Markov E=    -121.094212420497     t=     2643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43639 E=    -119.385179144553     steps=   85 RMS= 0.69764E-02 Markov E=    -121.094212420497     t=     2643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43640 E=    -121.103084541283     steps=   76 RMS= 0.59398E-02 Markov E=    -121.094212420497     t=     2643.8
guidesymopt> initial guidesym value for identity orientation=    -19.90335258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29461916    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77659199     iterations=    10 aa      1.21645       -0.941372       -0.779438    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43049605     iterations=    10 aa      2.34815       -0.872879        -1.11145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92471201     iterations=    11 aa      1.12697       -0.774647E-01   -0.124689E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29461916     iterations=     8 aa     -1.89535         1.15783        0.883527E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65069205     iterations=     8 aa    -0.702135E-01    0.738068       -0.199709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13197245     iterations=    13 aa     0.634287       -0.811639       -0.170359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03689754     iterations=    12 aa     0.774267E-01   -0.241929        -2.89784    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70902797     iterations=     8 aa    -0.448553         1.13055       -0.864916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43049605     iterations=     8 aa     -1.04471        0.216897        -1.75526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29461916     iterations=     5 aa    -0.718901        -1.13965        -2.70694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43049605     iterations=    11 aa      2.38029       -0.421918       -0.958641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74860335     iterations=    13 aa     -1.16911        0.385074       -0.335564    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70902797     iterations=    10 aa     -1.27049       -0.328718E-01     1.27193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33399057     iterations=     9 aa     -1.55658        -1.32131       -0.174970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08255595     iterations=    10 aa    -0.961513         2.39183       -0.199694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55939407     iterations=     9 aa     0.755491        -1.88794         2.17591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76959514     iterations=    20 aa      1.47122        -2.32315       -0.416543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79797324     iterations=     9 aa     -1.95229        0.981429        -2.01744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55105349     iterations=     9 aa     -2.02019         1.89971        -1.37534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80966754     iterations=    10 aa    -0.907042E-01    -1.77443       -0.435812    
guidesymopt> BEST orientation guidesym value     -20.70902797     for aa    -0.4485525834         1.130545664       -0.8649160813     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1030845     RMS=    0.5939788689E-02
guidesymcheck> mean and sd:         0.4253710327        0.3597129834 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.5049865805        1.5049865805       -3.4780214762
      45        1.6997268242        1.6997268242       -3.3201801613
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43641 E=     -119.5959663836 steps=   57 RMS= 0.70644E-02                               t=     2643.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43642 E=     -119.7919120229 steps=   83 RMS= 0.64765E-02                               t=     2643.9
guidesymcheck> mean and sd:         0.4178015143        0.3400120571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7994408209        3.4991676450       -3.3687786793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43643 E=    -120.000177575546     steps=  140 RMS= 0.75241E-02 Markov E=    -121.103084541283     t=     2644.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43644 E=    -119.536557963577     steps=  107 RMS= 0.76119E-02 Markov E=    -121.103084541283     t=     2644.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43645 E=    -120.341228335995     steps=   77 RMS= 0.51190E-02 Markov E=    -121.103084541283     t=     2644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43646 E=    -119.987382077220     steps=   91 RMS= 0.68441E-02 Markov E=    -121.103084541283     t=     2644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43647 E=    -120.596017501040     steps=  190 RMS= 0.68321E-02 Markov E=    -121.103084541283     t=     2644.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43648 E=    -119.243663213816     steps=   73 RMS= 0.52425E-02 Markov E=    -121.103084541283     t=     2644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43649 E=    -120.999200677318     steps=   65 RMS= 0.73064E-02 Markov E=    -121.103084541283     t=     2644.3
guidesymopt> initial guidesym value for identity orientation=    -20.02900484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38441620    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51376848     iterations=    18 aa     -2.23423        -1.87887        -1.50792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33047153     iterations=    14 aa      3.04026        -1.21150        0.153021    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94445669     iterations=     7 aa      1.62428         1.92759        -1.91118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03410711     iterations=    12 aa     0.564799         1.30752         2.13348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86574927     iterations=     7 aa     -1.72828       -0.601164        0.891714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97102792     iterations=    10 aa    -0.103611        -2.36005         1.39392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07426182     iterations=    22 aa    -0.687406        0.400045       -0.601770    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03410711     iterations=    12 aa     0.396446        -2.83194         1.76076    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57000292     iterations=    12 aa     -2.44121        -1.64031        -1.85360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99447588     iterations=    10 aa     -1.32509       -0.142274        -1.77904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02952187     iterations=    14 aa     -1.91865        0.286152         2.23501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80593120     iterations=     9 aa     -2.30969        0.220065        -1.75007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07426182     iterations=    15 aa      1.48721         2.21454         1.02133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03410711     iterations=    11 aa     -1.61359        -1.45116        0.976878    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57000292     iterations=     7 aa      1.09922         1.35187        -2.63520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15899191     iterations=     9 aa    -0.597823       -0.559701        -2.84157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85941816     iterations=    14 aa      1.88898        0.839342E-01   -0.475740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33047153     iterations=    10 aa     0.648212E-01    0.184081         2.00666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97102792     iterations=    15 aa     -1.55783         1.76800        -1.38516    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57000292     iterations=    17 aa    -0.875653        0.774197       -0.915619E-01
guidesymopt> BEST orientation guidesym value     -20.57000292     for aa     -2.441206818        -1.640307742        -1.853604980     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9992007     RMS=    0.7306408500E-02
guidesymcheck> mean and sd:         0.4593456715        0.3796259976 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6797646219        1.6797646219       -3.4062789146
      26        1.6845731071        1.6845731071       -3.9156902026
guidesymcheck> suggest replacing atom       26 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43650 E=     -120.5796918872 steps=   89 RMS= 0.73087E-02                               t=     2644.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43651 E=     -120.9988521124 steps=   39 RMS= 0.72667E-02                               t=     2644.4
guidesymcheck> mean and sd:         0.4763711501        0.4943272956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        3.1241365631        3.4344041697       -3.8367475668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43652 E=    -119.724452726553     steps=  108 RMS= 0.62410E-02 Markov E=    -120.999200677318     t=     2644.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43653 E=    -119.278058758928     steps=   67 RMS= 0.76287E-02 Markov E=    -120.999200677318     t=     2644.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43654 E=    -120.578056913457     steps=   74 RMS= 0.69375E-02 Markov E=    -120.999200677318     t=     2644.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43655 E=    -120.567966053413     steps=  102 RMS= 0.43683E-02 Markov E=    -120.999200677318     t=     2644.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43656 E=    -119.564889254267     steps=   85 RMS= 0.58548E-02 Markov E=    -120.999200677318     t=     2644.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43657 E=    -120.486886639268     steps=  113 RMS= 0.77622E-02 Markov E=    -120.999200677318     t=     2644.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43658 E=    -121.244854874594     steps=   91 RMS= 0.75410E-02 Markov E=    -120.999200677318     t=     2644.8
guidesymopt> initial guidesym value for identity orientation=    -20.04254134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65043366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99333125     iterations=    13 aa    -0.124989        0.656802E-01    -1.46022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01256400     iterations=     8 aa     -2.23048       -0.182926E-01     2.12375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99333125     iterations=    11 aa     0.339567E-01   -0.190761         2.99320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55213218     iterations=    11 aa    -0.475133        -2.26742        0.646501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55213218     iterations=    14 aa     -2.02962         1.88895        -1.35062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96473438     iterations=    15 aa      1.61914         2.04210       -0.545970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96283036     iterations=    19 aa    -0.701370        -2.49245        0.190828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55213218     iterations=    14 aa     -1.46288        -1.69054        0.110854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28636736     iterations=    14 aa      1.02224       -0.547576E-02     1.12178    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65043366     iterations=    16 aa     -2.17169        -1.80923        -1.83967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01256400     iterations=    26 aa    -0.388702E-01     1.61856       -0.446154E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93248815     iterations=    11 aa     0.712725        -2.37765         1.96838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00493028     iterations=     7 aa     -1.88595        -1.37819        -1.94962    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65043366     iterations=    13 aa     0.559258        -1.98312       -0.806879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90317510     iterations=     7 aa     0.329221         2.11470        -1.42262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85412313     iterations=     9 aa     -1.00031        0.807001        -1.02635    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65043366     iterations=    21 aa    -0.204689         1.26090        -1.29896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28636736     iterations=     9 aa    -0.336535        -1.18609        -2.22213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08585478     iterations=    27 aa    -0.994773        -1.59732       -0.990746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28636736     iterations=    13 aa     -2.15161        0.509857        0.433281    
guidesymopt> BEST orientation guidesym value     -20.65043366     for aa      2.099978256        0.5898678497         1.172538535     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2448549     RMS=    0.7541032363E-02
guidesymcheck> mean and sd:         0.4776891928        0.4852354788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.9181345391        2.9181345391       -3.8310614501
guidesymcheck> mean and sd:         0.4367368311        0.4697643620 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        3.5056734563        6.4238079954       -3.8310614501
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43659 E=    -119.916408866854     steps=   74 RMS= 0.70851E-02 Markov E=    -121.244854874594     t=     2644.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43660 E=    -120.749905381439     steps=   44 RMS= 0.77337E-02 Markov E=    -121.244854874594     t=     2644.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43661 E=    -121.245770464615     steps=   81 RMS= 0.62245E-02 Markov E=    -121.244854874594     t=     2645.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43662 E=    -121.244710327435     steps=   54 RMS= 0.73543E-02 Markov E=    -121.245770464615     t=     2645.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43663 E=    -120.945579192286     steps=  103 RMS= 0.45370E-02 Markov E=    -121.244710327435     t=     2645.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43664 E=    -120.412248436614     steps=   81 RMS= 0.71908E-02 Markov E=    -121.244710327435     t=     2645.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43665 E=    -120.041965493630     steps=   95 RMS= 0.73587E-02 Markov E=    -121.244710327435     t=     2645.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43666 E=    -121.245586472408     steps=   70 RMS= 0.57156E-02 Markov E=    -121.244710327435     t=     2645.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43667 E=    -120.224535930960     steps=  118 RMS= 0.69062E-02 Markov E=    -121.245586472408     t=     2645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43668 E=    -120.965773269946     steps=   90 RMS= 0.57688E-02 Markov E=    -121.245586472408     t=     2645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43669 E=    -120.771550618503     steps=   58 RMS= 0.58908E-02 Markov E=    -121.245586472408     t=     2645.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43670 E=    -120.078129803266     steps=  121 RMS= 0.69923E-02 Markov E=    -121.245586472408     t=     2645.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43671 E=    -119.442848372474     steps=  119 RMS= 0.68115E-02 Markov E=    -121.245586472408     t=     2645.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43672 E=    -120.266331654100     steps=   75 RMS= 0.61825E-02 Markov E=    -121.245586472408     t=     2645.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43673 E=    -120.025219264777     steps=   68 RMS= 0.63994E-02 Markov E=    -121.245586472408     t=     2645.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43674 E=    -121.218728971679     steps=   62 RMS= 0.72498E-02 Markov E=    -121.245586472408     t=     2645.6
guidesymopt> initial guidesym value for identity orientation=    -19.86578631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68571782    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68571782     iterations=    10 aa     -1.29776       -0.348105         1.66635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11221078     iterations=    11 aa     -1.91525         1.04733        0.183871    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38069007     iterations=    12 aa    -0.936423        -2.40327        -1.04112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11221078     iterations=    17 aa    -0.367748         2.27666       -0.821758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24123306     iterations=    13 aa    -0.287421         2.06103        0.639067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80701991     iterations=    10 aa     0.469767        0.826319         2.20418    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87612632     iterations=    14 aa    -0.520366        -2.24606        0.643189    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87612632     iterations=    15 aa    -0.752008E-01     1.04212         1.65746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82617667     iterations=    11 aa     0.785857         2.94081        0.221443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03801590     iterations=    11 aa     0.527812        0.969853E-01     1.93795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14503994     iterations=    10 aa      2.17707       -0.432702       -0.745497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11221078     iterations=    14 aa      1.61680         2.23068        -1.44142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03803339     iterations=    10 aa      1.41130         1.96788       -0.851594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24123306     iterations=    19 aa     -2.21928         1.24242         1.58196    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87612632     iterations=    16 aa      1.24360        -2.32314         1.26036    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87612632     iterations=    13 aa     -2.24011       -0.469917       -0.577235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38069007     iterations=    17 aa     -2.13981        -1.92309        -1.29122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03396047     iterations=    14 aa      2.68178        -1.84592        0.198247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22051688     iterations=     9 aa      1.93584         1.40585        0.175893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68571782     iterations=    12 aa      1.41021        -1.38510       -0.104439    
guidesymopt> BEST orientation guidesym value     -20.87612632     for aa    -0.7520076430E-01     1.042115157         1.657456357     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2187290     RMS=    0.7249825125E-02
guidesymcheck> mean and sd:         0.4123008561        0.3102510394 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5141429162        1.5141429162       -3.6761863045
guidesymcheck> mean and sd:         0.4125363263        0.2923016771 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43675 E=    -120.202500050912     steps=  107 RMS= 0.66069E-02 Markov E=    -121.218728971679     t=     2645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43676 E=    -120.753772330636     steps=  169 RMS= 0.77953E-02 Markov E=    -121.218728971679     t=     2645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43677 E=    -119.084983432447     steps=  117 RMS= 0.72403E-02 Markov E=    -121.218728971679     t=     2645.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43678 E=    -120.362397209834     steps=   90 RMS= 0.67666E-02 Markov E=    -121.218728971679     t=     2645.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43679 E=    -120.169207059606     steps=  143 RMS= 0.67702E-02 Markov E=    -121.218728971679     t=     2646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43680 E=    -121.218009009774     steps=   68 RMS= 0.78863E-02 Markov E=    -121.218728971679     t=     2646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43681 E=    -120.263692065131     steps=   98 RMS= 0.77516E-02 Markov E=    -121.218009009774     t=     2646.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43682 E=    -121.020611248133     steps=   85 RMS= 0.71935E-02 Markov E=    -121.218009009774     t=     2646.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43683 E=    -120.642666139123     steps=   70 RMS= 0.78709E-02 Markov E=    -121.218009009774     t=     2646.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43684 E=    -119.567810012176     steps=   83 RMS= 0.79175E-02 Markov E=    -121.218009009774     t=     2646.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43685 E=    -119.597198793225     steps=   63 RMS= 0.78903E-02 Markov E=    -121.218009009774     t=     2646.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43686 E=    -119.523744839046     steps=  113 RMS= 0.62168E-02 Markov E=    -121.218009009774     t=     2646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43687 E=    -121.217332574619     steps=   98 RMS= 0.51743E-02 Markov E=    -121.218009009774     t=     2646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43688 E=    -119.850804371081     steps=   75 RMS= 0.74390E-02 Markov E=    -121.217332574619     t=     2646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43689 E=    -121.216090790419     steps=   56 RMS= 0.71957E-02 Markov E=    -121.217332574619     t=     2646.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43690 E=    -119.564781338571     steps=   64 RMS= 0.70027E-02 Markov E=    -121.216090790419     t=     2646.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43691 E=    -120.165299334277     steps=   74 RMS= 0.77431E-02 Markov E=    -121.216090790419     t=     2646.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43692 E=    -120.296813556803     steps=   74 RMS= 0.66569E-02 Markov E=    -121.216090790419     t=     2646.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43693 E=    -121.217716015448     steps=   51 RMS= 0.76387E-02 Markov E=    -121.216090790419     t=     2646.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43694 E=    -120.424669847546     steps=   52 RMS= 0.67661E-02 Markov E=    -121.217716015448     t=     2646.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43695 E=    -121.217345565218     steps=   72 RMS= 0.77797E-02 Markov E=    -121.217716015448     t=     2646.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43696 E=    -121.217480948897     steps=   73 RMS= 0.66283E-02 Markov E=    -121.217345565218     t=     2646.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43697 E=    -121.221582276110     steps=   69 RMS= 0.62076E-02 Markov E=    -121.217480948897     t=     2646.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43698 E=    -119.874454110878     steps=   85 RMS= 0.71662E-02 Markov E=    -121.221582276110     t=     2646.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43699 E=    -118.724456094145     steps=   75 RMS= 0.53882E-02 Markov E=    -121.221582276110     t=     2646.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43700 E=    -119.561782862592     steps=   78 RMS= 0.73581E-02 Markov E=    -121.221582276110     t=     2646.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43701 E=    -119.223377600576     steps=  107 RMS= 0.69609E-02 Markov E=    -121.221582276110     t=     2647.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43702 E=    -119.767995826495     steps=   79 RMS= 0.71128E-02 Markov E=    -121.221582276110     t=     2647.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43703 E=    -119.494274500996     steps=  169 RMS= 0.69710E-02 Markov E=    -121.221582276110     t=     2647.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43704 E=    -121.102756247790     steps=   67 RMS= 0.51236E-02 Markov E=    -121.221582276110     t=     2647.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43705 E=    -119.820013218253     steps=   80 RMS= 0.66568E-02 Markov E=    -121.221582276110     t=     2647.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43706 E=    -121.134407885403     steps=   58 RMS= 0.70167E-02 Markov E=    -121.221582276110     t=     2647.3
guidesymopt> initial guidesym value for identity orientation=    -19.97268896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12695923    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53358277     iterations=     9 aa     -1.39003       -0.442587         1.79898    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47214458     iterations=     9 aa     -1.83177        0.531402         2.20783    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31980969     iterations=    11 aa      1.77933       -0.207952         1.00193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30135653     iterations=    15 aa     -1.10171         1.62330        -1.54477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29270560     iterations=     9 aa     0.586113E-01   -0.205864        -1.78424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13591888     iterations=     6 aa      1.27939         1.08644       -0.431128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45909847     iterations=    12 aa      2.88810        0.942703        -1.65170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13504832     iterations=     7 aa    -0.875307        -1.62757        0.958258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29461721     iterations=    10 aa    -0.512000        -1.10226        0.150741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13504832     iterations=     8 aa      1.29467        -1.04040        -1.75306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24554746     iterations=     9 aa    -0.294342         2.03355         1.28006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19492634     iterations=     7 aa      1.14006        0.155614        -2.63636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30135653     iterations=    11 aa     0.369837        -1.98191        -2.24541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14895720     iterations=     7 aa     -2.29002        -2.04230        0.640080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29461721     iterations=    13 aa     0.756653         1.77636        0.158403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29461721     iterations=    14 aa     -1.35688       -0.206865        -1.54622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42814682     iterations=    10 aa      2.53083        0.671754        0.678073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42814682     iterations=    10 aa    -0.694784       -0.489540         2.29100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57962575     iterations=    11 aa      1.93172        -1.17621       -0.194629E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12695923     iterations=    10 aa     -2.01319        -1.01091       -0.345906    
guidesymopt> BEST orientation guidesym value     -21.12695923     for aa     -2.013188677        -1.010910562       -0.3459055395     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1344079     RMS=    0.7016731334E-02
guidesymcheck> mean and sd:         0.4111900884        0.3505673390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7626419640        1.7626419640       -3.7333347189
guidesymcheck> mean and sd:         0.3933613140        0.3590156971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2889106664        4.0515526304       -3.7333347189
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43707 E=    -121.135471535097     steps=   59 RMS= 0.67636E-02 Markov E=    -121.134407885403     t=     2647.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43708 E=    -120.623796290194     steps=   85 RMS= 0.79451E-02 Markov E=    -121.135471535097     t=     2647.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43709 E=    -120.397546231068     steps=  115 RMS= 0.53934E-02 Markov E=    -121.135471535097     t=     2647.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43710 E=    -120.494399265578     steps=   65 RMS= 0.78063E-02 Markov E=    -121.135471535097     t=     2647.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43711 E=    -121.137459892978     steps=   77 RMS= 0.67476E-02 Markov E=    -121.135471535097     t=     2647.5
guidesymopt> initial guidesym value for identity orientation=    -19.82886682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09862482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16233715     iterations=     9 aa     0.815155       -0.136440        0.494970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43524075     iterations=     9 aa      2.41399       -0.341581        -1.04598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33137062     iterations=     7 aa    -0.467419E-01     1.58878        -1.19124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06682316     iterations=     8 aa     0.440018       -0.516145         1.17956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21799034     iterations=    13 aa      2.59936        0.250357        0.553990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15290451     iterations=    14 aa     0.402085        -1.52103        -1.58337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43524075     iterations=     9 aa     0.945541         2.00616        0.293738    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09862482     iterations=     9 aa      2.80383        -1.35697         1.43922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51956216     iterations=    18 aa     -1.15483         1.74808        0.256008E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16233715     iterations=    15 aa     0.602144         1.00815         2.69470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21566715     iterations=    11 aa    -0.653442         1.70174       -0.957008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52365497     iterations=     8 aa      1.60890        0.940761        0.148217E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43524075     iterations=    20 aa     -1.05352         2.27427         1.15508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99533483     iterations=    11 aa     -2.22841        -1.72297       -0.342735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33137062     iterations=     8 aa     -1.66775       -0.478098         1.69071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92771146     iterations=     8 aa    -0.222620        0.618874E-01   -0.731162E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09862482     iterations=    14 aa    -0.961554        0.980182         2.80668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46572500     iterations=    12 aa    -0.323965        0.945369       -0.593045    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09862482     iterations=    16 aa    -0.606401         1.04542         2.38768    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09862482     iterations=    14 aa     -1.91115         2.13671        -1.40022    
guidesymopt> BEST orientation guidesym value     -21.09862482     for aa     0.9406684487        0.1931871212        -1.080269909     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1374599     RMS=    0.6747565200E-02
guidesymcheck> mean and sd:         0.3953216304        0.3747872360 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2701412537        2.2701412537       -3.7739349145
guidesymcheck> mean and sd:         0.3986851435        0.3408182969 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7536193068        4.0237605604       -3.7739349145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43712 E=    -119.673505718997     steps=   92 RMS= 0.73696E-02 Markov E=    -121.137459892978     t=     2647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43713 E=    -119.981309752581     steps=   94 RMS= 0.54788E-02 Markov E=    -121.137459892978     t=     2647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43714 E=    -120.658755972768     steps=   68 RMS= 0.77587E-02 Markov E=    -121.137459892978     t=     2647.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43715 E=    -121.196056503618     steps=   67 RMS= 0.76557E-02 Markov E=    -121.137459892978     t=     2647.7
guidesymopt> initial guidesym value for identity orientation=    -19.83723715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06589253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51108226     iterations=     9 aa     0.892739       -0.609752        0.784739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00455520     iterations=    10 aa      1.55979         1.03712        -1.07428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06589253     iterations=    13 aa     -2.15866       -0.745018       -0.475717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14674002     iterations=    10 aa     0.755136        0.734227         2.31662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52211737     iterations=     7 aa    -0.969914       -0.844496        0.352568    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14423279     iterations=    12 aa    -0.995105        -1.52679        0.826668    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06589253     iterations=     9 aa     0.910309        0.240192       -0.964010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08214924     iterations=    10 aa      2.31670        0.860858        -1.09717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04671644     iterations=     9 aa     -1.22181        -1.07229        -1.30556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13297901     iterations=    13 aa     0.825792        -1.18730        -1.01249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51108226     iterations=    10 aa    -0.317942E-01    -1.10321        -1.02238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07644240     iterations=    12 aa     0.371326        -1.17707         2.68839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26840043     iterations=     8 aa     0.996164         1.33942        0.345811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17354694     iterations=    19 aa      1.20922         1.04553         1.02832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93268837     iterations=     9 aa    -0.244640        0.449015E-01    0.203950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21036325     iterations=     8 aa      1.14302         1.51872       -0.166789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19720617     iterations=    15 aa    -0.462807        0.460918       -0.374951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52211737     iterations=     9 aa     -1.22415       -0.393021       -0.344736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42794572     iterations=    17 aa    -0.100872        -1.72911        0.142751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19720617     iterations=    11 aa     0.894701        -2.40853       -0.506666    
guidesymopt> BEST orientation guidesym value     -21.06589253     for aa     0.9103086052        0.2401922138       -0.9640097603     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1960565     RMS=    0.7655733047E-02
guidesymcheck> mean and sd:         0.4073406470        0.3938107630 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.3147613580        2.3147613580       -3.6239765471
guidesymcheck> mean and sd:         0.4051087920        0.3567172725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8803923971        4.1951537551       -3.6239765471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43716 E=    -119.481846144743     steps=   65 RMS= 0.69984E-02 Markov E=    -121.196056503618     t=     2647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43717 E=    -120.324306520641     steps=  119 RMS= 0.79585E-02 Markov E=    -121.196056503618     t=     2647.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43718 E=    -119.827043013970     steps=   69 RMS= 0.71933E-02 Markov E=    -121.196056503618     t=     2647.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43719 E=    -120.258195993767     steps=   77 RMS= 0.58412E-02 Markov E=    -121.196056503618     t=     2648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43720 E=    -120.320837494105     steps=   95 RMS= 0.69405E-02 Markov E=    -121.196056503618     t=     2648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43721 E=    -120.572374133169     steps=  112 RMS= 0.79764E-02 Markov E=    -121.196056503618     t=     2648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43722 E=    -119.929411222200     steps=   69 RMS= 0.77792E-02 Markov E=    -121.196056503618     t=     2648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43723 E=    -119.940389147348     steps=   94 RMS= 0.77932E-02 Markov E=    -121.196056503618     t=     2648.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43724 E=    -121.224167707338     steps=   54 RMS= 0.63085E-02 Markov E=    -121.196056503618     t=     2648.2
guidesymopt> initial guidesym value for identity orientation=    -19.94541259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03295997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12849349     iterations=    13 aa      1.29575        0.478317        0.444630    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03295997     iterations=    14 aa     0.868548        0.345143       -0.746765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05964265     iterations=     8 aa      1.27959        -1.13226        -1.83719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45598826     iterations=     9 aa    -0.501742        -1.24183         1.22294    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03295997     iterations=    11 aa     0.599259        0.687243        0.136228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15205848     iterations=     7 aa      1.00550         1.63895       -0.381990E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42303867     iterations=     9 aa      1.59549         1.87218        -1.36032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12849349     iterations=    16 aa    -0.664724        -2.00226         1.57706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18544673     iterations=    10 aa    -0.120880        -1.62740         1.24389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17182517     iterations=    13 aa     0.256468       -0.160565        -1.97833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11639996     iterations=    13 aa     0.476936         2.51959       -0.252502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01191151     iterations=    21 aa    -0.525924       -0.906591         3.16449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37984190     iterations=    14 aa     -2.36910        -1.25034        -2.27874    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03295997     iterations=    19 aa     0.129533        -2.38965        0.876536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13343472     iterations=    21 aa      1.28600       -0.939965        -1.13373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17807301     iterations=    14 aa      1.05958       -0.953947       -0.293525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41594543     iterations=     9 aa    -0.169410E-01     1.06038        -1.17092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09501605     iterations=     8 aa     0.235883        -1.43774        -1.96527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50967994     iterations=    12 aa     -2.29960         1.85396         1.42566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42303867     iterations=    16 aa    -0.628912        -1.09425        -1.87644    
guidesymopt> BEST orientation guidesym value     -21.03295997     for aa     0.1295331079        -2.389653544        0.8765363323     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2241677     RMS=    0.6308494862E-02
guidesymcheck> mean and sd:         0.4135180274        0.3729235590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8880977048        1.8880977048       -3.6076865972
guidesymcheck> mean and sd:         0.4080760080        0.3964401844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.4088886627        4.2969863675       -3.6076865972
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43725 E=    -119.770049829486     steps=  118 RMS= 0.63883E-02 Markov E=    -121.224167707338     t=     2648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43726 E=    -120.097037703457     steps=   83 RMS= 0.68417E-02 Markov E=    -121.224167707338     t=     2648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43727 E=    -120.647362624654     steps=   62 RMS= 0.64112E-02 Markov E=    -121.224167707338     t=     2648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43728 E=    -120.969006191026     steps=   67 RMS= 0.57213E-02 Markov E=    -121.224167707338     t=     2648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43729 E=    -121.224266733034     steps=   62 RMS= 0.62687E-02 Markov E=    -121.224167707338     t=     2648.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43730 E=    -121.224144669084     steps=   65 RMS= 0.73414E-02 Markov E=    -121.224266733034     t=     2648.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43731 E=    -121.255625394500     steps=  101 RMS= 0.57990E-02 Markov E=    -121.224144669084     t=     2648.6
guidesymopt> initial guidesym value for identity orientation=    -19.98192313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98819842    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60039879     iterations=    10 aa      1.97547       -0.518971       -0.978338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38164828     iterations=    11 aa      2.01071         1.68091         1.25377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63596195     iterations=     7 aa    -0.337746       -0.863589        0.818437    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98819842     iterations=    12 aa     -2.30889         1.18289        -1.21140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52448120     iterations=    23 aa     -1.60260         1.36600        0.412343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14066981     iterations=    12 aa     0.545434       -0.545948E-01     1.62093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20294407     iterations=     8 aa    -0.768137        -1.52756         1.63826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23604669     iterations=    14 aa      1.33181       -0.547656        0.231973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47918024     iterations=    16 aa    -0.741981        -1.87530        -1.62791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58380484     iterations=     8 aa      2.38206        0.988084         1.32433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05332599     iterations=    12 aa    -0.243457       -0.305580         2.85457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41946380     iterations=     9 aa     0.777596E-01     1.79912         1.23987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60039879     iterations=    19 aa     -1.16073         1.00705        -2.02784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05332599     iterations=     8 aa    -0.289352       -0.118584         1.84777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24910855     iterations=    20 aa     0.778819         2.52709        0.657127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58380484     iterations=    15 aa     -1.19303       -0.463907         2.31253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52448120     iterations=    13 aa      1.20572         2.01966        -1.20779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60039879     iterations=    16 aa      1.92474       -0.867942        -1.17948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29144066     iterations=     7 aa     0.639692       -0.509560       -0.362426    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98819842     iterations=    13 aa      1.05252       -0.533591        -2.27413    
guidesymopt> BEST orientation guidesym value     -20.98819842     for aa      1.019175650       -0.7921619462        -2.601178102     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2556254     RMS=    0.5799041439E-02
guidesymcheck> mean and sd:         0.4162766210        0.3614326586 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2369095041        2.2369095041       -3.6034488322
guidesymcheck> mean and sd:         0.4156230479        0.3348984301 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8073742586        4.0442837627       -3.6034488322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43732 E=    -117.785632816395     steps=  162 RMS= 0.60982E-02 Markov E=    -121.255625394500     t=     2648.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43733 E=    -121.255214023875     steps=   83 RMS= 0.60959E-02 Markov E=    -121.255625394500     t=     2648.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43734 E=    -120.827241891797     steps=  155 RMS= 0.61322E-02 Markov E=    -121.255214023875     t=     2648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43735 E=    -121.255093454819     steps=   54 RMS= 0.77202E-02 Markov E=    -121.255214023875     t=     2648.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43736 E=    -119.589382879041     steps=  117 RMS= 0.37425E-02 Markov E=    -121.255093454819     t=     2649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43737 E=    -120.165545783754     steps=   66 RMS= 0.77510E-02 Markov E=    -121.255093454819     t=     2649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43738 E=    -121.254247156716     steps=  126 RMS= 0.75679E-02 Markov E=    -121.255093454819     t=     2649.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43739 E=    -119.726128801399     steps=  113 RMS= 0.71812E-02 Markov E=    -121.254247156716     t=     2649.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43740 E=    -119.398280141711     steps=   92 RMS= 0.53487E-02 Markov E=    -121.254247156716     t=     2649.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43741 E=    -120.627745192400     steps=  144 RMS= 0.76027E-02 Markov E=    -121.254247156716     t=     2649.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43742 E=    -120.403554743577     steps=  116 RMS= 0.75577E-02 Markov E=    -121.254247156716     t=     2649.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43743 E=    -120.476506956313     steps=  114 RMS= 0.47512E-02 Markov E=    -121.254247156716     t=     2649.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43744 E=    -121.224191127760     steps=   82 RMS= 0.61743E-02 Markov E=    -121.254247156716     t=     2649.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43745 E=    -118.952421435746     steps=   97 RMS= 0.64726E-02 Markov E=    -121.254247156716     t=     2649.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43746 E=    -121.195702089591     steps=   80 RMS= 0.33884E-02 Markov E=    -121.254247156716     t=     2649.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43747 E=    -120.514818175460     steps=  117 RMS= 0.45276E-02 Markov E=    -121.254247156716     t=     2649.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43748 E=    -120.811025697777     steps=   63 RMS= 0.61460E-02 Markov E=    -121.254247156716     t=     2649.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43749 E=    -121.199007041139     steps=  135 RMS= 0.59348E-02 Markov E=    -121.254247156716     t=     2649.8
guidesymopt> initial guidesym value for identity orientation=    -19.97457262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07703368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07703368     iterations=    10 aa     0.139261        -2.37788        0.876135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08575719     iterations=     5 aa    -0.316448        -1.69102        -2.48869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53578282     iterations=    12 aa    -0.456146       -0.802896        0.562474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41657803     iterations=    16 aa    -0.328137        -2.07516        -1.26950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39525336     iterations=     9 aa      1.69959        -1.11263         1.60708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29302594     iterations=    18 aa     0.673984       -0.637012        0.193734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41657803     iterations=    12 aa     -1.34066        0.152118         1.10979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10282072     iterations=     8 aa    -0.240002         2.53173       -0.786280E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07703368     iterations=     9 aa      1.04859       -0.706119        -2.50838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41617672     iterations=     8 aa     -1.24392        0.679004        -1.63746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41617672     iterations=    22 aa     0.274222        -1.56642         2.15400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41657803     iterations=    15 aa    -0.246882         1.32000        -1.06817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38836811     iterations=     9 aa    -0.568082        -1.07736        -1.76810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41617672     iterations=     8 aa    -0.329186        -1.34289         1.49364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37476366     iterations=     9 aa     0.756531        -1.53506       -0.484807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09682960     iterations=     8 aa     -1.29346        0.322226        0.245772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53578282     iterations=    20 aa    -0.736866       -0.537858       -0.224913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26273883     iterations=     9 aa     -2.02704        -1.31806        -1.86363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01605052     iterations=     9 aa     0.919968        0.460022        -2.00064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08353944     iterations=     8 aa     -1.18317        -1.31530        0.624904    
guidesymopt> BEST orientation guidesym value     -21.07703368     for aa      1.048585694       -0.7061189439        -2.508384111     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1990070     RMS=    0.5934795517E-02
guidesymcheck> mean and sd:         0.3934196603        0.3636349732 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2083622708        2.2083622708       -3.7165486598
guidesymcheck> mean and sd:         0.4049191248        0.3492931075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7858917287        3.9942539995       -3.7165486598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43750 E=    -121.254906163927     steps=   82 RMS= 0.64859E-02 Markov E=    -121.199007041139     t=     2649.9
guidesymopt> initial guidesym value for identity orientation=    -19.98959831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98804022    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98804022     iterations=    10 aa    -0.770584        -2.13195        0.484931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19071813     iterations=     8 aa     -1.45378       -0.211493        0.117980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19071813     iterations=     7 aa     0.161434        -2.10285         2.33777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51537836     iterations=     7 aa     -1.96036        0.926247        0.725208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51537836     iterations=    10 aa      1.23693       -0.662102E-01     1.77534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19071813     iterations=    14 aa     0.512769        -2.12083        -1.94160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58431402     iterations=    10 aa     -1.26657        0.817828        -1.79395    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20608956     iterations=     9 aa     -1.48635         2.14120        0.372465    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57005979     iterations=    14 aa     -1.29462        -1.25973       -0.914506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19071813     iterations=    17 aa    -0.245462        -1.91169         2.09401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21659764     iterations=     7 aa      1.36648       -0.281437       -0.479545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42477066     iterations=     9 aa    -0.316534E-01     1.22356        -1.37342    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23196303     iterations=    10 aa      2.08893        0.342818        -1.17143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45091092     iterations=    11 aa      2.05941        -1.66933         1.27630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19358131     iterations=     9 aa     -2.00636       -0.224919         2.14056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28355123     iterations=     8 aa     0.239037       -0.225430        -2.37677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56213052     iterations=    18 aa    -0.555491        0.806168       -0.958501E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10796046     iterations=    13 aa      2.19075        0.316945        0.422821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26441537     iterations=    11 aa    -0.795066         1.04712        0.239338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21659764     iterations=    20 aa      1.33555        0.368595        0.309495    
guidesymopt> BEST orientation guidesym value     -20.98804022     for aa    -0.7705836482        -2.131950000        0.4849311326     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2549062     RMS=    0.6485943065E-02
guidesymcheck> mean and sd:         0.4164547194        0.3381305368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8185377966        1.8185377966       -3.6024073466
guidesymcheck> mean and sd:         0.4133618816        0.3653198533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2681411165        4.0866789132       -3.6024073466
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43751 E=    -121.184354270446     steps=   87 RMS= 0.73355E-02 Markov E=    -121.254906163927     t=     2649.9
guidesymopt> initial guidesym value for identity orientation=    -19.89974679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07832085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07832085     iterations=    12 aa    -0.984889        0.981973         2.82257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01420292     iterations=    10 aa     0.575389E-01   -0.588149       -0.175995    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07832085     iterations=    13 aa      1.06073       -0.425217        -2.13123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02926555     iterations=     5 aa     -1.14290        0.674444       -0.245532    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07832085     iterations=     8 aa      1.06064       -0.395961        -2.08906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01420292     iterations=     9 aa     0.146957       -0.571975        0.122947    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07832085     iterations=     9 aa     -1.01866        -2.00433        0.344810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17774380     iterations=     8 aa     -1.70170        -2.15147         1.11468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31818476     iterations=    13 aa    -0.348930        -2.19685        -1.19232    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07832085     iterations=    10 aa     0.714195        0.575558       -0.196517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17774380     iterations=    10 aa     0.709049       -0.352588       -0.537465E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02926555     iterations=     7 aa     -1.31766        0.205688        0.396737    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07832085     iterations=    22 aa     0.863096        0.365149       -0.712267    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52519762     iterations=    12 aa     -1.03369        0.235810        -1.80278    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07832085     iterations=    18 aa      1.26538        -2.29212         1.23996    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07832085     iterations=    14 aa     -2.23244         1.45421        -1.28413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17774380     iterations=     8 aa     0.641404         2.69041        -1.13315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12564542     iterations=     9 aa     0.217858        -1.47715        0.312986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12564542     iterations=    15 aa     0.724142         1.52822       -0.597806    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07832085     iterations=     7 aa     0.601053        -2.39801         1.04575    
guidesymopt> BEST orientation guidesym value     -21.07832085     for aa     0.8630960839        0.3651489867       -0.7122666745     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.1843543     RMS=    0.7335519795E-02
guidesymcheck> mean and sd:         0.3979903763        0.3743167515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2485155985        2.2485155985       -3.7384819530
guidesymcheck> mean and sd:         0.4088457079        0.3590712774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8503596173        4.0988752158       -3.7384819530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43752 E=    -119.145573135669     steps=  139 RMS= 0.72580E-02 Markov E=    -121.184354270446     t=     2650.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43753 E=    -120.321369453090     steps=  104 RMS= 0.66218E-02 Markov E=    -121.184354270446     t=     2650.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43754 E=    -119.252866149300     steps=  106 RMS= 0.78929E-02 Markov E=    -121.184354270446     t=     2650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43755 E=    -121.197247013225     steps=   96 RMS= 0.72946E-02 Markov E=    -121.184354270446     t=     2650.2
guidesymopt> initial guidesym value for identity orientation=    -19.92262907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08154847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20220474     iterations=    14 aa     -2.38769       -0.868670E-02    0.419311    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08154847     iterations=     7 aa    -0.862061E-02     1.01443         1.45170    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08154847     iterations=    13 aa      1.29781        -2.27482         1.24755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12577852     iterations=     9 aa     -1.63372        0.758139        -1.73042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93500405     iterations=     7 aa      2.22072         1.67035        0.651929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33438953     iterations=    20 aa     -1.26837        -2.06060        -1.62389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33595965     iterations=     9 aa     0.202614        -1.04219       -0.573197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19208457     iterations=    23 aa    -0.511014        -1.91149       -0.997689    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08154847     iterations=    11 aa     0.376133        -2.39383        0.964125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10112211     iterations=    17 aa      1.25723        0.683980        0.141431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19208457     iterations=    14 aa     -1.23084        0.605007         1.08975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28005226     iterations=    10 aa    -0.296732         1.01860        -1.21902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05811694     iterations=    12 aa      1.46705        -1.32268         2.10864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39359340     iterations=    18 aa    -0.605519         2.21837         1.74181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04107442     iterations=     7 aa    -0.662536       -0.505608E-02   -0.824824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33595965     iterations=    17 aa    -0.263221        -1.10834        -1.33536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12206889     iterations=     8 aa    -0.585406E-01    0.382727         2.57115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19208457     iterations=    39 aa      1.92314       -0.573407         1.09212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02199941     iterations=     6 aa     0.138465        0.106395        -2.14127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37835372     iterations=     8 aa     -1.06301         1.19102         1.43757    
guidesymopt> BEST orientation guidesym value     -21.08154847     for aa      1.297809239        -2.274824547         1.247554972     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1972470     RMS=    0.7294602609E-02
guidesymcheck> mean and sd:         0.4037849041        0.3470218920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7692300145        1.7692300145       -3.7176784468
guidesymcheck> mean and sd:         0.3919168358        0.3613686281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2045540613        3.9737840758       -3.7176784468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43756 E=    -120.743946790064     steps=   92 RMS= 0.69722E-02 Markov E=    -121.197247013225     t=     2650.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43757 E=    -121.198803879785     steps=   81 RMS= 0.63733E-02 Markov E=    -121.197247013225     t=     2650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43758 E=    -120.384019461546     steps=   67 RMS= 0.58391E-02 Markov E=    -121.198803879785     t=     2650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43759 E=    -121.224340818303     steps=   64 RMS= 0.61680E-02 Markov E=    -121.198803879785     t=     2650.5
guidesymopt> initial guidesym value for identity orientation=    -19.92014427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03962621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40384067     iterations=    10 aa     -1.50803         1.46486        0.330115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00549392     iterations=    12 aa     -1.67963        -2.36509       -0.804474    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03962621     iterations=    10 aa     0.994881        0.396980E-01    -1.37062    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03962621     iterations=    14 aa     0.750559        -2.39165         1.09229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07008502     iterations=    13 aa     -1.53554        -1.61544         1.32997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00213044     iterations=    16 aa    -0.305963E-01    0.174629        -3.01498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40384067     iterations=    19 aa      1.35885        0.503866         2.44736    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42694634     iterations=    10 aa    -0.445903E-02     1.42433        0.279648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08976305     iterations=     9 aa      1.43575       -0.657904        -1.38773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53233843     iterations=    10 aa     -1.03247        0.312194        -1.89471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33289694     iterations=     8 aa      1.02528         1.26849        -2.53403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03962621     iterations=    11 aa     -2.40229        0.455943       -0.988570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53233843     iterations=    13 aa    -0.804498       -0.438704       -0.441576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53233843     iterations=    12 aa    -0.964696       -0.940238E-01    -1.18506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00213044     iterations=     6 aa    -0.116446        0.271077E-01   -0.681928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53233843     iterations=    15 aa     -1.01387        0.648046        -2.37873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11168243     iterations=     8 aa     -1.03609       -0.365294        -1.88116    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03962621     iterations=    10 aa      1.64641        -2.16682         1.32341    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03962621     iterations=    12 aa    -0.470173        -2.25792        0.624067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46253600     iterations=     8 aa      1.94243       -0.163328       -0.777044    
guidesymopt> BEST orientation guidesym value     -21.03962621     for aa     0.7505587893        -2.391648818         1.092290292     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2243408     RMS=    0.6168002773E-02
guidesymcheck> mean and sd:         0.4117241028        0.3671008726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8828686396        1.8828686396       -3.6091119900
guidesymcheck> mean and sd:         0.4068797217        0.3881463198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3688264642        4.2516951038       -3.6091119900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43760 E=    -120.688025048082     steps=  120 RMS= 0.51998E-02 Markov E=    -121.224340818303     t=     2650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43761 E=    -120.091095398034     steps=   98 RMS= 0.56886E-02 Markov E=    -121.224340818303     t=     2650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43762 E=    -121.224275635054     steps=   57 RMS= 0.62966E-02 Markov E=    -121.224340818303     t=     2650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43763 E=    -120.126738735083     steps=  112 RMS= 0.50247E-02 Markov E=    -121.224275635054     t=     2650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43764 E=    -119.002091678072     steps=  120 RMS= 0.56635E-02 Markov E=    -121.224275635054     t=     2650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43765 E=    -121.198328199316     steps=   54 RMS= 0.71471E-02 Markov E=    -121.224275635054     t=     2650.8
guidesymopt> initial guidesym value for identity orientation=    -20.00380891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47392198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08569793     iterations=    15 aa    -0.409515       -0.533010        0.911021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21275251     iterations=    13 aa     0.693973       -0.374500       -0.132450    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47392198     iterations=     8 aa    -0.609030         1.05570       -0.497205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21314488     iterations=    15 aa     -1.09621        0.734361        0.846405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21275251     iterations=     8 aa     -1.37468         1.98697       -0.516916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21314488     iterations=     8 aa    -0.555522         1.14520       -0.605572E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22599795     iterations=    12 aa    -0.952757       -0.943502        -2.27357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95369909     iterations=    11 aa     0.286929        -2.88398        -1.17374    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47392198     iterations=    12 aa     -1.36818       -0.535005         1.93910    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00212065     iterations=    15 aa     -2.33834         1.02864        -1.20550    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00212065     iterations=    12 aa    -0.572862        -2.19505        0.565339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22599795     iterations=    14 aa     0.747495       -0.728904        0.557907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21314488     iterations=    21 aa     0.894205        -1.64124        0.166614E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02962337     iterations=     9 aa     0.499075E-02   -0.176202         3.09471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02653375     iterations=    11 aa     -1.52333        0.781917        0.151108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11040668     iterations=    10 aa     0.219052        0.186256        0.644774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25155142     iterations=    12 aa    -0.351876         2.37256        -1.94829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99330608     iterations=    11 aa      1.45021        -2.43324        0.285870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21314488     iterations=    12 aa    -0.225807         1.27102       -0.534663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02653375     iterations=    12 aa      1.21285       -0.760696        0.258422E-01
guidesymopt> BEST orientation guidesym value     -21.00212065     for aa     -2.338343824         1.028641205        -1.205503799     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1983282     RMS=    0.7147112853E-02
guidesymcheck> mean and sd:         0.4154572188        0.4233751968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.7114504243        2.7114504243       -3.3737199515
guidesymcheck> mean and sd:         0.3897046797        0.3768052290 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3475792791        2.7337684492       -3.7159153204
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43766 E=    -120.388246940051     steps=  111 RMS= 0.65992E-02 Markov E=    -121.198328199316     t=     2650.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43767 E=    -120.214770799382     steps=  139 RMS= 0.76578E-02 Markov E=    -121.198328199316     t=     2651.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43768 E=    -118.922358147615     steps=   78 RMS= 0.59991E-02 Markov E=    -121.198328199316     t=     2651.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43769 E=    -120.139621186616     steps=   93 RMS= 0.73330E-02 Markov E=    -121.198328199316     t=     2651.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43770 E=    -119.751117944879     steps=   66 RMS= 0.71037E-02 Markov E=    -121.198328199316     t=     2651.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43771 E=    -120.419552636246     steps=   95 RMS= 0.76405E-02 Markov E=    -121.198328199316     t=     2651.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43772 E=    -121.255015395746     steps=  101 RMS= 0.58465E-02 Markov E=    -121.198328199316     t=     2651.2
guidesymopt> initial guidesym value for identity orientation=    -19.99380107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99428766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21862440     iterations=    16 aa      1.37423       -0.947208E-01   -0.258554    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99428766     iterations=    10 aa      1.01738        -2.34807         1.18440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32308329     iterations=     7 aa     0.402423       -0.953185       -0.225850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99867283     iterations=    13 aa    -0.723774        -2.66938        0.107352E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24919192     iterations=    10 aa    -0.358334        -2.99854        0.289387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32308329     iterations=    11 aa      1.00874         2.10428        -1.09268    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99428766     iterations=    15 aa      1.04052       -0.716536        -2.50027    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99428766     iterations=     9 aa    -0.835644        -2.09866        0.451163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61291151     iterations=    13 aa    -0.341889       -0.867128        0.845354    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99428766     iterations=    10 aa     -2.21758       -0.550000       -0.577479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04802523     iterations=    14 aa      1.85912        -1.82230        0.912968E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17910576     iterations=    23 aa      1.42159       -0.392634        0.654595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18156812     iterations=    10 aa      1.24786        -1.40027        0.329340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24919192     iterations=    10 aa     0.227914       -0.609661E-01    -1.30943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07319676     iterations=     8 aa     0.368500       -0.490411         1.02765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48660015     iterations=    11 aa     0.311947        -2.10621       -0.807692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99552782     iterations=     9 aa    -0.871560E-01    0.308471        -1.63159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17910576     iterations=    14 aa      1.04725         1.93731        -1.90524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41420999     iterations=    14 aa    -0.726784       -0.996533        0.873984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41420999     iterations=    14 aa      1.82963        0.689438       -0.107289    
guidesymopt> BEST orientation guidesym value     -20.99428766     for aa      1.017380316        -2.348071250         1.184398438     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2550154     RMS=    0.5846454652E-02
guidesymcheck> mean and sd:         0.4127818124        0.3342420058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8251786132        1.8251786132       -3.6035322297
guidesymcheck> mean and sd:         0.4140605840        0.3756631917 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.3164888329        4.1416674460       -3.6035322297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43773 E=    -119.958275073701     steps=   61 RMS= 0.67192E-02 Markov E=    -121.255015395746     t=     2651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43774 E=    -121.254582206223     steps=   60 RMS= 0.62776E-02 Markov E=    -121.255015395746     t=     2651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43775 E=    -121.223789491151     steps=   81 RMS= 0.64530E-02 Markov E=    -121.254582206223     t=     2651.4
guidesymopt> initial guidesym value for identity orientation=    -20.07517805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55930978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56807888     iterations=    10 aa     -1.91569        -1.87270        -1.71145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07569727     iterations=    15 aa    -0.541177        0.616053E-01    0.515628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08419369     iterations=    11 aa     0.521962        -2.88598       -0.322962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02098290     iterations=    11 aa      2.15780        -1.96453        0.489524    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62413894     iterations=    13 aa      2.21018        0.621081       -0.494174    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62413894     iterations=    12 aa     0.183515E-01     2.40095        0.844465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56807888     iterations=    15 aa    -0.846082        0.760586        0.530204E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58306441     iterations=     8 aa     -1.04063        0.760889E-01     1.50354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00652411     iterations=     7 aa     -1.30692        -1.42943        -1.51274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58306441     iterations=     9 aa     0.360032E-01     1.01640        -1.31629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58306441     iterations=    12 aa     0.726709         1.00551        -2.36340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56807888     iterations=    10 aa    -0.446455        -2.20625        -1.21730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22038803     iterations=    11 aa      1.17352         1.37169         1.14201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31544274     iterations=    14 aa    -0.569330       -0.297525        0.886841E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31544274     iterations=    13 aa      2.37160        0.796716       -0.926092E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17559484     iterations=    13 aa     -2.22094        0.672644         1.89684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31421185     iterations=     8 aa      1.45963       -0.287341       -0.972394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38048140     iterations=    18 aa    -0.881199        -1.06385        0.675537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16259567     iterations=     8 aa      1.15816        -1.12646         2.07232    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62413894     iterations=    16 aa    -0.891963E-01   -0.971810         1.37208    
guidesymopt> BEST orientation guidesym value     -20.62413894     for aa      2.210178205        0.6210810733       -0.4941736883     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2237895     RMS=    0.6453023205E-02
guidesymcheck> mean and sd:         0.4706964011        0.4050667533 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.2428398801        2.2428398801       -3.3900482484
guidesymcheck> mean and sd:         0.4600157078        0.3766015444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9580303170        2.0459308606       -3.9334174523
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43776 E=    -120.169284499401     steps=   65 RMS= 0.65977E-02 Markov E=    -121.223789491151     t=     2651.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43777 E=    -120.837234718507     steps=   76 RMS= 0.78695E-02 Markov E=    -121.223789491151     t=     2651.5
guidesymopt> initial guidesym value for identity orientation=    -20.36009227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52254674    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52254674     iterations=    11 aa     -2.92841       -0.723669       -0.186373E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30916661     iterations=    15 aa     0.526208        0.687229        -1.19660    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87724845     iterations=     9 aa     0.744920        -1.01365         2.55381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41436960     iterations=     6 aa     -2.69152        0.525729         1.43997    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87724845     iterations=     8 aa      1.04777         1.99747        0.313361    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09953269     iterations=    10 aa     0.257705         1.02350        0.950535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41436960     iterations=     5 aa     0.532975       -0.895130         1.25000    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78660314     iterations=    16 aa      2.02905         1.16819         1.57166    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09953269     iterations=    11 aa      1.63491        -2.07325         1.44904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45255454     iterations=    14 aa    -0.259807        0.944752       -0.804871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46921419     iterations=    23 aa      1.98229        0.727066        -1.69654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39617047     iterations=     9 aa     0.544150       -0.675475       -0.433040    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09953269     iterations=    14 aa    -0.309118        -2.20004        0.724079    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09953269     iterations=     7 aa     -2.26369       -0.904315E-01   -0.866200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41436960     iterations=     9 aa      1.19322       -0.491318         2.38141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11385282     iterations=     9 aa     0.220156        -1.42734         1.51136    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09953269     iterations=     8 aa      1.85820        -1.97221         1.49902    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47059964     iterations=    10 aa     -1.18130        -1.38303        0.756647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78660314     iterations=    12 aa     -1.37795       -0.276227         1.65009    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09953269     iterations=    24 aa      3.32762       -0.538611         1.53189    
guidesymopt> BEST orientation guidesym value     -21.09953269     for aa      1.634909733        -2.073253826         1.449043961     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.8372347     RMS=    0.7869547996E-02
guidesymcheck> mean and sd:         0.4203664295        0.3884253016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.5157264078        2.5157264078       -3.4757016309
guidesymcheck> mean and sd:         0.3802991454        0.2990958991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7918966992        4.3076231069       -3.4757016309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43778 E=    -119.469203396311     steps=  136 RMS= 0.77593E-02 Markov E=    -120.837234718507     t=     2651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43779 E=    -120.836162512161     steps=   54 RMS= 0.65793E-02 Markov E=    -120.837234718507     t=     2651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43780 E=    -120.465906146474     steps=   64 RMS= 0.64950E-02 Markov E=    -120.836162512161     t=     2651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43781 E=    -119.735064585845     steps=   64 RMS= 0.60091E-02 Markov E=    -120.836162512161     t=     2651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43782 E=    -119.801277040729     steps=  123 RMS= 0.61578E-02 Markov E=    -120.836162512161     t=     2651.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43783 E=    -120.433226799575     steps=   88 RMS= 0.70218E-02 Markov E=    -120.836162512161     t=     2651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43784 E=    -119.146069453316     steps=   72 RMS= 0.66219E-02 Markov E=    -120.836162512161     t=     2651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43785 E=    -120.847021875303     steps=   68 RMS= 0.74064E-02 Markov E=    -120.836162512161     t=     2651.9
guidesymopt> initial guidesym value for identity orientation=    -20.39563007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57584958    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57584958     iterations=     7 aa     0.609769E-01   -0.180918        -3.04824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37533275     iterations=     9 aa      1.25842        0.131977E-01    -2.90511    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84044103     iterations=     9 aa     -1.25858        0.132730         1.12300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31371996     iterations=    19 aa     -2.23120         1.37967        0.331400    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09207128     iterations=    12 aa     -1.36128        -1.67155        0.111310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57584958     iterations=    15 aa     0.788004E-01   -0.157864        -2.77336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16351704     iterations=    17 aa     0.940811E-01     2.29614        -1.75760    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09207128     iterations=    10 aa     -2.32676        0.733868        -1.16900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54066636     iterations=    17 aa     -1.71675        0.945410        -1.13633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33920704     iterations=    16 aa    -0.790201        -1.71548        -2.10858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45822191     iterations=    10 aa     -2.15366        0.403454         1.84793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45822191     iterations=     7 aa    -0.606250         1.63355        0.485534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05512049     iterations=     7 aa     0.996757        0.168758E-02     2.46486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28874932     iterations=    10 aa     0.132264        -2.04574       -0.253417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81530486     iterations=     7 aa     0.273549        -1.01447         1.79152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84044103     iterations=     9 aa      2.10143        0.876558         1.40043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68325345     iterations=    14 aa      2.27798        0.668625         1.02388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81530486     iterations=    12 aa     -1.06554        0.725740        -2.64569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30402823     iterations=    20 aa     -1.68960        -1.91607        -1.00120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46788040     iterations=    14 aa     0.462544        -1.70340       -0.742358    
guidesymopt> BEST orientation guidesym value     -21.09207128     for aa     -1.361275108        -1.671550901        0.1113098307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8470219     RMS=    0.7406401409E-02
guidesymcheck> mean and sd:         0.4167312593        0.3998841839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.3361886756        2.3361886756       -3.5034954397
guidesymcheck> mean and sd:         0.4008355892        0.3915455693 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.1817159915        4.5179046670       -3.5034954397
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43786 E=    -120.073725023328     steps=   77 RMS= 0.74063E-02 Markov E=    -120.847021875303     t=     2652.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43787 E=    -120.334225636564     steps=   73 RMS= 0.57539E-02 Markov E=    -120.847021875303     t=     2652.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43788 E=    -120.003108532785     steps=  162 RMS= 0.59429E-02 Markov E=    -120.847021875303     t=     2652.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43789 E=    -119.790178989410     steps=  130 RMS= 0.66432E-02 Markov E=    -120.847021875303     t=     2652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43790 E=    -120.847516473942     steps=   58 RMS= 0.64873E-02 Markov E=    -120.847021875303     t=     2652.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43791 E=    -120.836166773107     steps=   81 RMS= 0.76973E-02 Markov E=    -120.847516473942     t=     2652.3
guidesymopt> initial guidesym value for identity orientation=    -20.37224081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54087420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50950575     iterations=    17 aa     -1.05868         2.04053        -1.86692    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10836235     iterations=    11 aa     -1.42568        -1.60687        0.612420E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37382043     iterations=     9 aa      1.39422        -1.03149         2.29722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50950575     iterations=    15 aa     -1.58248       -0.795675        0.187827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45215245     iterations=    15 aa      1.68326        -1.27615         1.63892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39371264     iterations=     9 aa    -0.527992         2.14118        0.456223    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62853264     iterations=    20 aa      2.25361       -0.436712        0.691989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46566101     iterations=     8 aa    -0.119207        0.187000        -2.46485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66647067     iterations=    18 aa     -1.06246       -0.289754         1.68353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45460401     iterations=     5 aa     -1.97321        0.674437         1.67587    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10836235     iterations=    16 aa     -2.02920       -0.813331       -0.474103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42165126     iterations=    10 aa     0.326882       -0.870853        -1.01631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32637235     iterations=    12 aa     -1.31093         1.08135       -0.739120E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45460401     iterations=    23 aa    -0.595501         1.63924        0.465020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54087420     iterations=     8 aa     0.127017       -0.589038E-01    -1.48798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45460401     iterations=    13 aa     -1.08094         1.44765        0.887457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80567892     iterations=    16 aa    -0.812641       -0.428511       -0.715281    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10836235     iterations=    15 aa      1.15130       -0.503098        -2.16250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31981733     iterations=    16 aa     -1.12953       -0.294427         2.66454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32637235     iterations=     8 aa      1.40038         1.30385         2.14002    
guidesymopt> BEST orientation guidesym value     -21.10836235     for aa     -1.425675566        -1.606867290        0.6124203829E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8361668     RMS=    0.7697265324E-02
guidesymcheck> mean and sd:         0.4167709445        0.4010897715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.3588419540        2.3588419540       -3.4711872629
guidesymcheck> mean and sd:         0.3916090290        0.3782110762 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.1342565070        4.4930984610       -3.4711872629
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43792 E=    -120.262022072074     steps=  117 RMS= 0.64906E-02 Markov E=    -120.836166773107     t=     2652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43793 E=    -118.923947739433     steps=   60 RMS= 0.75895E-02 Markov E=    -120.836166773107     t=     2652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43794 E=    -120.239247830287     steps=   70 RMS= 0.66286E-02 Markov E=    -120.836166773107     t=     2652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43795 E=    -120.089715146279     steps=  171 RMS= 0.79376E-02 Markov E=    -120.836166773107     t=     2652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43796 E=    -119.301198490304     steps=   97 RMS= 0.71171E-02 Markov E=    -120.836166773107     t=     2652.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43797 E=    -120.846765729610     steps=   52 RMS= 0.69315E-02 Markov E=    -120.836166773107     t=     2652.7
guidesymopt> initial guidesym value for identity orientation=    -20.38870890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57770679    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82360776     iterations=    18 aa     -1.03577        0.655721E-01    -1.72093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82360776     iterations=    12 aa     0.799096       -0.958646         2.53768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11249952     iterations=     8 aa      1.14181       -0.451377        -2.09717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55687625     iterations=    26 aa      1.13732        0.761173        0.403772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37790407     iterations=     7 aa      1.78608        0.119988       -0.584720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82360776     iterations=    13 aa      2.19105        0.723458       -0.584486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55687625     iterations=    24 aa     -1.71836        0.932371        -1.18087    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57770679     iterations=    16 aa     -2.86448         1.00423       -0.108927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81920587     iterations=    15 aa    -0.926294        0.757534        0.118372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51271368     iterations=     8 aa    -0.858245E-01    0.251775        -2.91220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35819946     iterations=    13 aa     0.682001         1.11362        -1.72380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55687625     iterations=    12 aa     -1.62087       -0.750158        0.120611    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11249952     iterations=    11 aa     0.548158E-01    -2.30556        0.895444    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48750590     iterations=     6 aa     -1.63477       -0.429499         1.68575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34787531     iterations=    21 aa      1.54575        0.742882         1.73004    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66088112     iterations=     8 aa     -1.63840        -1.75630        0.284136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66088112     iterations=     8 aa     -2.02932        -1.24933        0.313227E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42438892     iterations=    12 aa     0.640922       -0.577242       -0.140582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32443200     iterations=    11 aa     0.565834       -0.194402         1.31423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82360776     iterations=    10 aa     -1.08238        0.413312        -2.25780    
guidesymopt> BEST orientation guidesym value     -21.11249952     for aa      1.141806330       -0.4513770457        -2.097169856     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8467657     RMS=    0.6931495022E-02
guidesymcheck> mean and sd:         0.4004923088        0.3859087173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0963546799        2.0963546799       -3.5002928310
guidesymcheck> mean and sd:         0.4222975666        0.3969537887 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.2147865573        4.3111412372       -3.5002928310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43798 E=    -118.612649409451     steps=  156 RMS= 0.78508E-02 Markov E=    -120.846765729610     t=     2652.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43799 E=    -119.945708034920     steps=  169 RMS= 0.61349E-02 Markov E=    -120.846765729610     t=     2652.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43800 E=    -119.375745058657     steps=   99 RMS= 0.60105E-02 Markov E=    -120.846765729610     t=     2653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43801 E=    -118.865116022793     steps=   87 RMS= 0.72759E-02 Markov E=    -120.846765729610     t=     2653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43802 E=    -120.846846887956     steps=   70 RMS= 0.75386E-02 Markov E=    -120.846765729610     t=     2653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43803 E=    -120.174916528800     steps=   64 RMS= 0.54876E-02 Markov E=    -120.846846887956     t=     2653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43804 E=    -119.765934614357     steps=  153 RMS= 0.77584E-02 Markov E=    -120.846846887956     t=     2653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43805 E=    -119.902091883398     steps=   91 RMS= 0.49488E-02 Markov E=    -120.846846887956     t=     2653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43806 E=    -120.230907547892     steps=   80 RMS= 0.73708E-02 Markov E=    -120.846846887956     t=     2653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43807 E=    -120.314877077224     steps=  149 RMS= 0.74742E-02 Markov E=    -120.846846887956     t=     2653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43808 E=    -119.873141837614     steps=  162 RMS= 0.77403E-02 Markov E=    -120.846846887956     t=     2653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43809 E=    -118.524211884776     steps=   74 RMS= 0.61467E-02 Markov E=    -120.846846887956     t=     2653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43810 E=    -120.633004176879     steps=  163 RMS= 0.77043E-02 Markov E=    -120.846846887956     t=     2653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43811 E=    -120.469957057028     steps=  131 RMS= 0.57310E-02 Markov E=    -120.846846887956     t=     2653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43812 E=    -121.195109830786     steps=   72 RMS= 0.67339E-02 Markov E=    -120.846846887956     t=     2653.7
guidesymopt> initial guidesym value for identity orientation=    -20.21738578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28833561    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20254759     iterations=     8 aa     -2.85689        0.281698         1.46081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11843588     iterations=    30 aa     -2.64112        0.602510        0.541157    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64337605     iterations=     9 aa     0.262122        -2.04408       -0.900896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25081297     iterations=    16 aa     0.273798       -0.800143        -1.32343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23191136     iterations=     8 aa    -0.200770E-01     1.37641        0.485823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11797642     iterations=     9 aa    -0.872790         1.66285        -1.78426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11843588     iterations=    25 aa     0.228962       -0.496273       -0.230930    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93006799     iterations=    20 aa     0.696506        0.695837       -0.496678E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23867996     iterations=    18 aa     -1.57280       -0.757316        -1.82575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25081297     iterations=    13 aa     0.682764       -0.379740        0.634254E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28833561     iterations=    13 aa     0.692306        -3.06349        0.182611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23867996     iterations=    10 aa     -1.79706        0.861073         1.54596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01139860     iterations=     8 aa     -1.22943        0.395870         1.78041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25081297     iterations=     9 aa     0.686524       -0.373096        0.819616E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93006799     iterations=    13 aa     0.580987        0.797878        0.237591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42578367     iterations=     9 aa      2.25950        0.410786        0.931201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18089325     iterations=     9 aa      1.12010        0.311161         2.02228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24068992     iterations=    17 aa      1.80915         1.47074        0.265434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05851632     iterations=    17 aa      2.55060        0.849729        0.448909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28833561     iterations=     6 aa     0.603469E-01    0.120157         1.84058    
guidesymopt> BEST orientation guidesym value     -20.93006799     for aa     0.5809866905        0.7978784546        0.2375905899     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1951098     RMS=    0.6733942526E-02
guidesymcheck> mean and sd:         0.3729864609        0.3160371049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9103129375        1.9103129375       -3.8232068382
guidesymcheck> mean and sd:         0.4079821216        0.3624873586 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.1773849830        4.0876979205       -3.8232068382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43813 E=    -120.897080852551     steps=   97 RMS= 0.73444E-02 Markov E=    -121.195109830786     t=     2653.8
guidesymopt> initial guidesym value for identity orientation=    -20.29449017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54236924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07025837     iterations=    11 aa      1.15064       -0.618397       -0.249436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45058976     iterations=    12 aa      2.09243        -2.41841        0.172137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43433785     iterations=    22 aa     -2.19865        0.463389        0.677536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43433785     iterations=    26 aa     -1.63469        -2.49117         1.54370    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02661275     iterations=    14 aa    -0.905344       -0.272152       -0.909900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72708989     iterations=     7 aa     0.829395        -1.77210       -0.505270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94154608     iterations=     8 aa     0.811713        0.580100       -0.367924    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02661275     iterations=    18 aa    -0.822816       -0.420349       -0.576173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45058976     iterations=    15 aa    -0.965304        -2.92077        0.165586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72708989     iterations=    13 aa     -1.37625       -0.595765         1.97280    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72708989     iterations=    16 aa      1.20859        -1.50184       -0.186729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18443917     iterations=     7 aa      1.09794         1.93719       -0.388512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03109728     iterations=     7 aa     0.511357        -2.66359        0.253578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19996821     iterations=     7 aa     -2.15464        -1.43039         1.77790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94154608     iterations=     9 aa     0.793049        0.602575       -0.314345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31209842     iterations=    13 aa     -2.42350         1.08381        0.432026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45058976     iterations=    17 aa     0.116518       -0.688639E-01    -1.45957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72708989     iterations=    12 aa     -1.31715        0.429363E-01     1.24739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09861352     iterations=     8 aa     -1.76745         1.38717        -2.18408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72708989     iterations=     9 aa     -1.13340        0.501147        0.588291    
guidesymopt> BEST orientation guidesym value     -21.02661275     for aa    -0.8228158273       -0.4203492187       -0.5761729248     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8970809     RMS=    0.7344370401E-02
guidesymcheck> mean and sd:         0.4141811511        0.3261520113 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4117550870        1.4117550870       -3.1573316781
guidesymcheck> mean and sd:         0.3939675874        0.2955803374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43814 E=    -121.091173119814     steps=   87 RMS= 0.69881E-02 Markov E=    -120.897080852551     t=     2653.9
guidesymopt> initial guidesym value for identity orientation=    -20.17240219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33169765    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80263265     iterations=    10 aa    -0.923173       -0.256184       -0.906406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15109538     iterations=     6 aa    -0.921903E-01     1.42982        0.358915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44274621     iterations=     7 aa     0.709879       -0.606182        -2.25649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97179781     iterations=     8 aa     -1.28030        -1.37856        -1.58717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58208045     iterations=     9 aa     -1.21515        0.356160        0.854037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17148885     iterations=     9 aa      1.05494         1.29605         1.95233    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80263265     iterations=    14 aa      2.21131        0.551460       -0.558675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44944153     iterations=    19 aa     -2.12851        0.580215        0.646842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44046991     iterations=    14 aa     -1.05758       -0.589270         2.17804    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80263265     iterations=     9 aa      2.10881        0.797943       -0.434798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33169765     iterations=    14 aa      3.28618        0.216050       -0.491872E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72080834     iterations=    11 aa     0.322669        0.935090        0.808361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72080834     iterations=    17 aa     0.275482        0.958003        0.904054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12043018     iterations=     6 aa    -0.536273         2.40451         2.12624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44944153     iterations=     9 aa     -1.62747         1.38520        0.142983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28829210     iterations=    18 aa     -1.28118       -0.113472        -1.00200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44046991     iterations=    18 aa    -0.844647        0.461769        0.358468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12043018     iterations=    12 aa     -1.23531       -0.791395        0.715867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72080834     iterations=     8 aa     0.985505        0.225209        -1.05572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44046991     iterations=     8 aa     0.673917         1.14393        -2.52608    
guidesymopt> BEST orientation guidesym value     -20.80263265     for aa      2.108809627        0.7979434983       -0.4347984705     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0911731     RMS=    0.6988068973E-02
guidesymcheck> mean and sd:         0.4414785545        0.3574285589 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4281366896        0.3250548640 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43815 E=    -120.437295583060     steps=   60 RMS= 0.52965E-02 Markov E=    -121.091173119814     t=     2654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43816 E=    -121.082877149621     steps=  117 RMS= 0.77422E-02 Markov E=    -121.091173119814     t=     2654.0
guidesymopt> initial guidesym value for identity orientation=    -20.18602431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32810451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72987017     iterations=    14 aa     -2.13314         1.68258        -1.38640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42204378     iterations=    21 aa     0.116784         1.13259        -1.79580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07128891     iterations=    11 aa     -1.21279       -0.232666         2.78845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44319351     iterations=     9 aa      1.16193        0.191165         1.78708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32810451     iterations=    13 aa     0.241175E-01   -0.236062        -3.09501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96593763     iterations=     8 aa     0.405171       -0.880209E-01    0.801505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42204378     iterations=    17 aa     -1.07380       -0.577927         2.12843    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72987017     iterations=     8 aa     -2.05966       -0.858359       -0.453813    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72987017     iterations=    11 aa     -2.36193        0.801918        -1.15696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94254062     iterations=    15 aa      1.99717         1.02926        -2.10916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13962750     iterations=    12 aa    -0.818655        0.827442        -1.17756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07128891     iterations=     8 aa      2.64059       -0.252435         1.10801    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72987017     iterations=    32 aa     -1.70283        -1.38819       -0.133388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32810451     iterations=     7 aa     0.273178E-01   -0.233559        -3.06593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14983155     iterations=    10 aa     0.148089E-01    -1.24744        0.244158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01866977     iterations=     9 aa      1.82099       -0.290615        -1.58542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32215109     iterations=     7 aa     0.157109       -0.556166       -0.440863    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81526080     iterations=    17 aa    -0.981203       -0.121634        -1.20917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21668265     iterations=     8 aa    -0.238792       -0.783181         3.07912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14678541     iterations=    13 aa    -0.986241        -1.47135       -0.650952    
guidesymopt> BEST orientation guidesym value     -20.81526080     for aa    -0.9812026793       -0.1216338745        -1.209167653     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0828771     RMS=    0.7742181812E-02
guidesymcheck> mean and sd:         0.4281079627        0.3263301797 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4349899841        0.3501115794 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43817 E=    -120.315516709117     steps=   96 RMS= 0.72510E-02 Markov E=    -121.082877149621     t=     2654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43818 E=    -119.876174878205     steps=   88 RMS= 0.49214E-02 Markov E=    -121.082877149621     t=     2654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43819 E=    -120.008318580103     steps=  103 RMS= 0.59770E-02 Markov E=    -121.082877149621     t=     2654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43820 E=    -120.110887400662     steps=  100 RMS= 0.69034E-02 Markov E=    -121.082877149621     t=     2654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43821 E=    -120.380857637242     steps=   67 RMS= 0.43541E-02 Markov E=    -121.082877149621     t=     2654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43822 E=    -119.676689603115     steps=   60 RMS= 0.78417E-02 Markov E=    -121.082877149621     t=     2654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43823 E=    -120.569466828360     steps=  111 RMS= 0.68998E-02 Markov E=    -121.082877149621     t=     2654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43824 E=    -119.696054056444     steps=   77 RMS= 0.73465E-02 Markov E=    -121.082877149621     t=     2654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43825 E=    -119.800061717555     steps=   78 RMS= 0.76841E-02 Markov E=    -121.082877149621     t=     2654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43826 E=    -119.965480040376     steps=  166 RMS= 0.65927E-02 Markov E=    -121.082877149621     t=     2654.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43827 E=    -120.757968950900     steps=   70 RMS= 0.76932E-02 Markov E=    -121.082877149621     t=     2654.7
guidesymopt> initial guidesym value for identity orientation=    -20.21527542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42757130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62663583     iterations=    24 aa      2.37809       -0.336649       -0.985691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25462470     iterations=    11 aa    -0.133729         2.39995         1.25998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42106528     iterations=    22 aa      2.13321       -0.895764        0.744850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37167724     iterations=    16 aa    -0.792188        0.699487E-01    0.416809E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21704786     iterations=    10 aa     0.715748        -2.23942        0.141379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50231240     iterations=     9 aa     0.559113       -0.827764       -0.256310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50231240     iterations=    12 aa     -1.59692        -2.56140         1.57730    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79532720     iterations=    12 aa     0.183961E-01    -2.31853        0.859323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37167724     iterations=    10 aa      1.45110         2.16572        0.970988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62663583     iterations=    20 aa     -1.05635        0.575705E-01    -1.55891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25987970     iterations=     6 aa      1.27374       -0.473804        -1.13556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04204220     iterations=    10 aa     -1.69805        0.563122       -0.749757E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68971342     iterations=     8 aa    -0.845896        0.832578       -0.109238E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13996241     iterations=    12 aa      1.11296        -1.10678         1.25487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62663583     iterations=    19 aa      2.30654        -1.13650        -1.24507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50231240     iterations=    22 aa     0.498803       -0.870110       -0.390863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25707855     iterations=     9 aa     -2.67150         1.05899       -0.974542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50231240     iterations=    10 aa     0.731737       -0.677352        0.164803    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79532720     iterations=     9 aa     0.891331        0.418432       -0.651928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68971342     iterations=    11 aa    -0.719112        -2.14894        -1.37752    
guidesymopt> BEST orientation guidesym value     -20.79532720     for aa     0.1839613922E-01    -2.318530949        0.8593226351     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7579690     RMS=    0.7693177759E-02
guidesymcheck> mean and sd:         0.4478642271        0.4020639904 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.7457547161        1.7457547161       -3.4722226484
      39        2.2373585760        2.2373585760       -3.8088230672
guidesymcheck> suggest replacing atom       39 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43828 E=     -119.2330986896 steps=   75 RMS= 0.68209E-02                               t=     2654.8
guidesymcheck> suggest replacing atom       14 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43829 E=     -119.6231614988 steps=  108 RMS= 0.71565E-02                               t=     2654.8
guidesymcheck> mean and sd:         0.4398543762        0.3964159961 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        2.0212324200        4.2585909960       -3.6649775578
      28        2.2044030456        2.2614220029       -3.5815909587
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43830 E=     -118.4409174727 steps=   74 RMS= 0.77078E-02                               t=     2654.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43831 E=     -119.1201687388 steps=   57 RMS= 0.62636E-02                               t=     2654.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43832 E=    -118.645757287595     steps=  110 RMS= 0.79352E-02 Markov E=    -120.757968950900     t=     2655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43833 E=    -119.539850702425     steps=   79 RMS= 0.67264E-02 Markov E=    -120.757968950900     t=     2655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43834 E=    -121.085771588952     steps=   91 RMS= 0.64725E-02 Markov E=    -120.757968950900     t=     2655.1
guidesymopt> initial guidesym value for identity orientation=    -20.07958552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29172355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92205860     iterations=     8 aa      1.76776        -1.02576        -1.80981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15537249     iterations=    14 aa      2.10925         1.02344        0.612119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21602072     iterations=    12 aa     -1.20584       -0.251363         2.29906    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52773477     iterations=    11 aa     0.831484E-01    -1.06896        -1.25082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29503393     iterations=    11 aa     -2.15115       -0.310404        -1.75952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14445568     iterations=    13 aa    -0.488829        0.679045        0.878084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17026665     iterations=    13 aa     -1.63753       -0.227937        0.322812E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52773477     iterations=     9 aa     -1.13844        -1.02049        -2.81169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20583417     iterations=    13 aa      1.81287        -1.94379       -0.323738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27458143     iterations=    11 aa      1.29895        0.854385E-01   -0.437595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43490430     iterations=     7 aa     -2.37405       -0.458692       -0.264285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17026665     iterations=    14 aa     -1.51010       -0.731582        0.506568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27458143     iterations=    13 aa      1.17746       -0.911335        -1.64463    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82493294     iterations=    10 aa      1.05100        0.194246E-01    -1.46377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13248227     iterations=    10 aa     0.973150       -0.594954         2.15281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05334859     iterations=     7 aa     -1.66024        -1.41688         1.76554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02520419     iterations=     8 aa     -1.50289        -1.71904         1.17320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27458143     iterations=    15 aa      1.17425       -0.919616        -1.65374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29172355     iterations=    10 aa     -2.85990       -0.892220        0.774567E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27458143     iterations=    10 aa     -1.67439       -0.800353        0.173556    
guidesymopt> BEST orientation guidesym value     -20.82493294     for aa      1.051003592        0.1942458020E-01    -1.463765408     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0857716     RMS=    0.6472520883E-02
guidesymcheck> mean and sd:         0.4317919057        0.4101879435 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        2.1405887271        2.1405887271       -3.8134867447
      28        2.2087445910        2.2087445910       -3.7383403487
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43835 E=     -118.5348053751 steps=   65 RMS= 0.62553E-02                               t=     2655.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43836 E=     -119.1992617487 steps=   56 RMS= 0.62667E-02                               t=     2655.2
guidesymcheck> mean and sd:         0.4413653510        0.4211196861 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.9084819856        1.9621640718       -3.3760554979
      39        2.2352330663        4.3758217933       -1.8382776623
guidesymcheck> suggest replacing atom       39 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43837 E=     -119.1005425202 steps=   84 RMS= 0.77481E-02                               t=     2655.2
guidesymcheck> suggest replacing atom       14 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43838 E=     -119.3141593112 steps=   96 RMS= 0.75168E-02                               t=     2655.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43839 E=    -117.968909389601     steps=   90 RMS= 0.78518E-02 Markov E=    -121.085771588952     t=     2655.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43840 E=    -119.447990136290     steps=   95 RMS= 0.69109E-02 Markov E=    -121.085771588952     t=     2655.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43841 E=    -121.114156652943     steps=   74 RMS= 0.54477E-02 Markov E=    -121.085771588952     t=     2655.4
guidesymopt> initial guidesym value for identity orientation=    -19.93023396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59313794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18957814     iterations=     7 aa     0.746353        -1.64403        -2.36549    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78567494     iterations=    14 aa     0.739502        0.603677       -0.265108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25840241     iterations=     9 aa     -1.14174         1.10240         1.53177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18872647     iterations=    11 aa     0.185834        0.443384E-01    0.276610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00574521     iterations=     9 aa     -2.49628         1.53805        0.677645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18957814     iterations=    16 aa    -0.674169        -1.92927         1.22733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05713809     iterations=     7 aa    -0.852448        -1.65292       -0.995778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56985594     iterations=     9 aa      1.29439       -0.550179        -2.77738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64093680     iterations=    11 aa     -2.45334         1.61008         1.42643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62240184     iterations=    13 aa      1.92116        -1.20642        0.561472E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18957814     iterations=     7 aa     0.853033         1.06318        0.972900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28590202     iterations=     8 aa      2.10769        0.254022        -1.25411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64093680     iterations=    23 aa    -0.432856       -0.811800        0.425268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65970533     iterations=     9 aa     0.430644         1.34410        -1.97838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38924644     iterations=    16 aa      1.75188         2.15056        -1.52302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19782169     iterations=     9 aa    -0.804294        0.175751       -0.131620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64093680     iterations=    10 aa    -0.281171E-01   -0.983914         1.27693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64093680     iterations=    13 aa    -0.171946       -0.939590        0.996873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56985594     iterations=    10 aa      1.08324        0.177490        -1.81309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64093680     iterations=    18 aa    -0.726946E-01   -0.971903         1.19245    
guidesymopt> BEST orientation guidesym value     -20.78567494     for aa     0.7395020176        0.6036767913       -0.2651083230     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1141567     RMS=    0.5447736910E-02
guidesymcheck> mean and sd:         0.4358332137        0.3549098597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9552122500        1.9552122500       -3.5972208859
guidesymcheck> mean and sd:         0.4494961453        0.3739321112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9514577269        2.0041331409       -3.4911965507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43842 E=    -121.188076376983     steps=   73 RMS= 0.74515E-02 Markov E=    -121.114156652943     t=     2655.5
guidesymopt> initial guidesym value for identity orientation=    -20.01897295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66911842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82098596     iterations=    22 aa    -0.172276         1.04449         1.64396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03897662     iterations=    12 aa     0.231665         1.68568       -0.343490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59267950     iterations=    12 aa    -0.830209         2.00698       -0.601692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29037204     iterations=     9 aa     -1.50948        -1.16018        0.707739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59267950     iterations=     7 aa    -0.764820        -1.23969        -2.55701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59267950     iterations=    18 aa      1.01819       -0.279286        0.725340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01475906     iterations=    10 aa     -2.04163        0.188289E-01    0.722958E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40598714     iterations=    11 aa      1.14762        -1.17096         2.24894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36198991     iterations=     9 aa    -0.721275         1.82293       -0.332093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36198991     iterations=    10 aa     -1.87269        0.754922        0.729767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06033965     iterations=    13 aa     -1.30888         1.84293        -1.71651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60681756     iterations=     8 aa     0.765194         2.02917        0.222644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15680988     iterations=    17 aa      2.21732        -1.52724       -0.793625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15680988     iterations=     8 aa     -1.30189         2.68615         1.02469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15337054     iterations=    10 aa     0.782768        -2.97735        0.263459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30555313     iterations=     7 aa    -0.588564         1.30801        0.903685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03897662     iterations=    17 aa      1.87474       -0.245599         2.07745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40598714     iterations=     6 aa     0.255686         1.93378        0.595380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13537751     iterations=    11 aa     0.119664         2.64812        0.134313    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82098596     iterations=    10 aa      1.05705       -0.592706E-01    -1.64457    
guidesymopt> BEST orientation guidesym value     -20.82098596     for aa    -0.1722759507         1.044489746         1.643964787     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1880764     RMS=    0.7451501731E-02
guidesymcheck> mean and sd:         0.4565884256        0.3520189556 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9035764879        1.9035764879       -3.7511588165
guidesymcheck> mean and sd:         0.4509295151        0.3201289204 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43843 E=    -120.232055546324     steps=  172 RMS= 0.66853E-02 Markov E=    -121.188076376983     t=     2655.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43844 E=    -121.188068492354     steps=   90 RMS= 0.66279E-02 Markov E=    -121.188076376983     t=     2655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43845 E=    -120.252426957512     steps=   72 RMS= 0.67341E-02 Markov E=    -121.188068492354     t=     2655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43846 E=    -119.499227819976     steps=  136 RMS= 0.76162E-02 Markov E=    -121.188068492354     t=     2655.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43847 E=    -121.190439470280     steps=   58 RMS= 0.53865E-02 Markov E=    -121.188068492354     t=     2655.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43848 E=    -121.132920958563     steps=  125 RMS= 0.76391E-02 Markov E=    -121.190439470280     t=     2655.9
guidesymopt> initial guidesym value for identity orientation=    -20.12409064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72205156    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61889159     iterations=    14 aa    -0.271506       -0.965059        0.482927    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72205156     iterations=    22 aa      1.01535         2.80643         1.39838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44494827     iterations=    12 aa    -0.806521        -1.87268        -1.06723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62187709     iterations=    14 aa      1.87801         1.21105       -0.156147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61906985     iterations=    28 aa     -1.28854         1.62672       -0.256647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50780636     iterations=     7 aa     0.857986        -1.24349         1.99373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60547304     iterations=     7 aa     -2.03777       -0.121414       -0.734036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67419348     iterations=    10 aa      2.00364       -0.169098        0.832947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38801779     iterations=     8 aa     -1.03720         1.68174        -1.58500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44494827     iterations=    15 aa     -1.57281       -0.634711E-01     2.02929    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91839549     iterations=     7 aa    -0.173010         1.04707         1.64664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75963622     iterations=    13 aa     -1.02713       -0.464746E-02     1.72324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29704811     iterations=     7 aa     -2.95971        0.763316E-02    -1.29631    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91839549     iterations=    11 aa     0.653413        0.666350       -0.788549E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44494827     iterations=     9 aa     -1.53513        0.404379E-01     1.92615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22508546     iterations=     7 aa    -0.313299E-01     1.91883        0.282602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61906985     iterations=    10 aa     -1.69473         1.18302        0.102020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72205156     iterations=    13 aa     -1.28933        -2.48461        -1.33158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62187709     iterations=    12 aa     0.126632         2.37291        0.836951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45537598     iterations=     6 aa      1.24482       -0.574286        0.221922    
guidesymopt> BEST orientation guidesym value     -20.91839549     for aa    -0.1730095377         1.047066645         1.646641338     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1329210     RMS=    0.7639120669E-02
guidesymcheck> mean and sd:         0.4564029122        0.3548194745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9665975984        1.9665975984       -3.7373003204
guidesymcheck> mean and sd:         0.4556428832        0.3267091685 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43849 E=    -119.617721193019     steps=  113 RMS= 0.79455E-02 Markov E=    -121.132920958563     t=     2656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43850 E=    -121.132666419362     steps=   60 RMS= 0.74738E-02 Markov E=    -121.132920958563     t=     2656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43851 E=    -120.651530788572     steps=   63 RMS= 0.69953E-02 Markov E=    -121.132666419362     t=     2656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43852 E=    -119.637957696712     steps=  121 RMS= 0.75044E-02 Markov E=    -121.132666419362     t=     2656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43853 E=    -121.133615788037     steps=   77 RMS= 0.64599E-02 Markov E=    -121.132666419362     t=     2656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43854 E=    -120.467468899330     steps=  136 RMS= 0.67927E-02 Markov E=    -121.133615788037     t=     2656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43855 E=    -121.133594778394     steps=   83 RMS= 0.66000E-02 Markov E=    -121.133615788037     t=     2656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43856 E=    -119.223439339677     steps=  144 RMS= 0.71628E-02 Markov E=    -121.133594778394     t=     2656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43857 E=    -120.026805234892     steps=   81 RMS= 0.62607E-02 Markov E=    -121.133594778394     t=     2656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43858 E=    -121.072473448972     steps=   79 RMS= 0.78460E-02 Markov E=    -121.133594778394     t=     2656.5
guidesymopt> initial guidesym value for identity orientation=    -20.21121324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74812933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60817225     iterations=     9 aa      1.35289        -2.01902        -1.70310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90137099     iterations=     9 aa    -0.289838        -2.33468       -0.771776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71224523     iterations=    18 aa     0.392359        -1.01460       -0.460510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56832058     iterations=     9 aa    -0.434354        -1.55116         2.53844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64691498     iterations=    17 aa    -0.486882        0.408410       -0.273618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26955151     iterations=    10 aa    -0.923860E-01   -0.790421        0.771195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87161784     iterations=    11 aa     0.823392        0.432407       -0.597500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64144303     iterations=     7 aa     0.454277        -1.38000         2.59612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66702655     iterations=    24 aa    -0.160519        -1.05762        -1.91676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87161784     iterations=    14 aa     -2.33172       -0.216678       -0.753889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64144303     iterations=    17 aa      1.76878         1.19100        0.211748    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71224523     iterations=    27 aa     -1.94832        0.860602        0.643425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25070771     iterations=    14 aa    -0.150776        0.137076        -2.01042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46541972     iterations=    11 aa     0.488294E-01    0.233755         1.51038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32306515     iterations=    15 aa     -1.54310       -0.716450        0.537730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46541972     iterations=     9 aa     -2.36345        -1.72332        0.749407E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44476761     iterations=     7 aa     0.785314        0.105184E-01    0.432880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31439293     iterations=     8 aa     -1.09619        -1.14193        -1.25034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25916041     iterations=    17 aa    -0.356379        0.745942E-01    -1.66659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71224523     iterations=    10 aa     0.892476E-01    -1.12403       -0.979236    
guidesymopt> BEST orientation guidesym value     -20.90137099     for aa    -0.2898381829        -2.334677537       -0.7717760515     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0724734     RMS=    0.7845991838E-02
guidesymcheck> mean and sd:         0.4707517865        0.3206613561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7153442518        1.7153442518       -3.8630347166
guidesymcheck> mean and sd:         0.4563994941        0.3000629936 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4820660116        3.1974102633       -3.8630347166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43859 E=    -119.643504741539     steps=   73 RMS= 0.60850E-02 Markov E=    -121.072473448972     t=     2656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43860 E=    -120.038875699728     steps=   87 RMS= 0.54615E-02 Markov E=    -121.072473448972     t=     2656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43861 E=    -121.135386021097     steps=   54 RMS= 0.59833E-02 Markov E=    -121.072473448972     t=     2656.7
guidesymopt> initial guidesym value for identity orientation=    -20.25223801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70301143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59403216     iterations=    16 aa     -1.04634        0.692014E-01   -0.825276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58666500     iterations=     5 aa      1.93052        0.864386        0.770890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59640043     iterations=     9 aa     -1.88419         1.26502        0.800712E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44546991     iterations=     9 aa     -1.32796        -1.80688        -1.59967    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58793506     iterations=     9 aa    -0.748412        -2.28960        0.416971E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27307630     iterations=    14 aa     0.490705        0.314732         2.87228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39173670     iterations=     9 aa     -1.39537       -0.825726         1.27472    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84455581     iterations=     5 aa      1.26302        0.189393         1.99370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48339154     iterations=     9 aa     -1.88327        -1.32967        -1.70158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59640043     iterations=    16 aa     -1.34734         1.84505       -0.287649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47400631     iterations=     8 aa    -0.636181        -2.81334         1.15055    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79538559     iterations=    12 aa     -1.04283         1.03880         2.80817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33696083     iterations=    10 aa     0.266103       -0.275269         1.15143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48339154     iterations=    12 aa     -1.68691       -0.270349         2.19647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58711705     iterations=    10 aa     0.159961        -1.11056         1.77121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63689344     iterations=    17 aa    -0.891309       -0.897146        0.623257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47323774     iterations=     7 aa    -0.810543E-01    0.288821         2.56594    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84455581     iterations=    11 aa     -1.33084         1.62091        0.106139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44546991     iterations=    10 aa     -1.56302       -0.952282         2.42588    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96046948     iterations=    13 aa    -0.413318        0.986731         2.55429    
guidesymopt> BEST orientation guidesym value     -20.96046948     for aa    -0.4133182316        0.9867310637         2.554294489     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1353860     RMS=    0.5983306545E-02
guidesymcheck> mean and sd:         0.4510308078        0.3076477489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4945851257        1.4945851257       -3.6417104389
guidesymcheck> mean and sd:         0.4751173467        0.3735902595 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.7311311025        2.5407509938       -3.6141936539
      39        1.8782445326        2.7879753315       -3.8554748217
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43862 E=     -118.7839256704 steps=   95 RMS= 0.66454E-02                               t=     2656.7
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43863 E=     -120.1605612619 steps=   76 RMS= 0.58596E-02                               t=     2656.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43864 E=    -119.929795609283     steps=   95 RMS= 0.68441E-02 Markov E=    -121.135386021097     t=     2656.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43865 E=    -120.869638523564     steps=   80 RMS= 0.74680E-02 Markov E=    -121.135386021097     t=     2656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43866 E=    -121.122136867842     steps=  125 RMS= 0.51756E-02 Markov E=    -121.135386021097     t=     2657.0
guidesymopt> initial guidesym value for identity orientation=    -20.19701641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85540375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44189009     iterations=    12 aa      3.29541        0.345193       -0.998108E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32121875     iterations=     9 aa     -2.03448        0.591742         1.78991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27614703     iterations=     8 aa      1.42701        0.654418        0.661007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32275485     iterations=     9 aa    -0.948001        0.141595        -2.22726    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85540375     iterations=     8 aa     0.839368       -0.409548        -1.90428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46669205     iterations=    10 aa     0.527340E-01    0.986706        0.413954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49946213     iterations=    14 aa      1.31915       -0.223575        -1.97421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32275485     iterations=     9 aa      1.00349         2.16397        0.961060E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45637192     iterations=    13 aa     0.272359        -1.03646         2.73893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40838307     iterations=    11 aa     -1.39317        0.297461        0.114901    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85540375     iterations=    16 aa     0.823061       -0.512768        -2.09370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63786543     iterations=     9 aa    -0.745504       -0.904753       -0.171626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56895955     iterations=    12 aa     -2.32029        -1.12881         1.05874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24461713     iterations=     7 aa     0.511216        -1.36694        -2.14660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33572287     iterations=    16 aa      1.50693        -1.59675        -1.96538    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46669205     iterations=    11 aa     -2.37238       -0.536068        -1.13826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54325650     iterations=    15 aa     0.725615        0.922293        0.505642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48296753     iterations=    10 aa      1.99086         1.76331         1.94821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74028402     iterations=    18 aa     -2.01949        -2.17329        -1.36031    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85540375     iterations=    27 aa     -1.18614        -2.09257        0.476210    
guidesymopt> BEST orientation guidesym value     -20.85540375     for aa     0.8393681861       -0.4095478848        -1.904283176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1221369     RMS=    0.5175569791E-02
guidesymcheck> mean and sd:         0.4752263895        0.3198814183 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4818611580        0.3737367076 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.7375386618        2.4254708956       -3.8719132265
      25        1.8267342427        2.4864763337       -3.6125012496
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43867 E=     -120.0434771168 steps=  101 RMS= 0.62527E-02                               t=     2657.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43868 E=     -119.5347987720 steps=  110 RMS= 0.75951E-02                               t=     2657.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43869 E=    -119.664136004294     steps=  134 RMS= 0.52583E-02 Markov E=    -121.122136867842     t=     2657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43870 E=    -118.556810888785     steps=   80 RMS= 0.77706E-02 Markov E=    -121.122136867842     t=     2657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43871 E=    -119.586312685533     steps=   95 RMS= 0.70436E-02 Markov E=    -121.122136867842     t=     2657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43872 E=    -119.117533562536     steps=  111 RMS= 0.70802E-02 Markov E=    -121.122136867842     t=     2657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43873 E=    -119.253851079039     steps=   88 RMS= 0.59382E-02 Markov E=    -121.122136867842     t=     2657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43874 E=    -120.076741528671     steps=  124 RMS= 0.75403E-02 Markov E=    -121.122136867842     t=     2657.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43875 E=    -121.138276122627     steps=  102 RMS= 0.78392E-02 Markov E=    -121.122136867842     t=     2657.5
guidesymopt> initial guidesym value for identity orientation=    -20.19227748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04635268    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03772682     iterations=    21 aa      2.34915       -0.349879        0.870445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16362263     iterations=    10 aa     -2.81228       -0.991550       -0.676935    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21202659     iterations=     9 aa    -0.112023        0.122725E-01    -2.18032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32614199     iterations=     8 aa     -1.65387        0.330943       -0.350753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03772682     iterations=    14 aa    -0.720831        0.595880        0.528684    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04635268     iterations=    11 aa      1.69695        -2.37562         1.26579    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04635268     iterations=    20 aa     -2.36819       -0.181390       -0.488004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54882424     iterations=     7 aa     -2.23918        0.623470        0.401890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37380438     iterations=     8 aa    -0.967554       -0.164255        -2.68838    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04635268     iterations=    23 aa     -2.36349        0.822031       -0.853778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45670642     iterations=    10 aa     -1.57052         1.26970        -1.15900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67258966     iterations=     7 aa      1.59555         1.44664        0.318541    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04635268     iterations=    15 aa     0.564215        0.605218        0.473368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22903352     iterations=    12 aa     -1.08994        -1.00327        0.181200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70648528     iterations=    17 aa      2.66134        0.199124        0.453379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40852764     iterations=     9 aa     -1.72301        0.412512        0.832534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67517478     iterations=     9 aa     0.419523E-01    -3.04452         1.23573    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04635268     iterations=    19 aa     0.779782        0.273162       -0.438530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55877243     iterations=    16 aa      2.11979        -1.51779        -1.31766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32327516     iterations=    17 aa      2.27275        0.614915        -1.50471    
guidesymopt> BEST orientation guidesym value     -21.04635268     for aa     -2.368188338       -0.1813903359       -0.4880039556     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1382761     RMS=    0.7839178480E-02
guidesymcheck> mean and sd:         0.4687399619        0.3616165298 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6718557148        1.6718557148       -3.6163001861
      39        1.7279511085        1.7279511085       -3.7870327861
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43876 E=     -119.0018665824 steps=   72 RMS= 0.60781E-02                               t=     2657.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43877 E=     -120.1595361447 steps=   78 RMS= 0.73338E-02                               t=     2657.7
guidesymcheck> mean and sd:         0.4855597549        0.3666987475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43878 E=    -119.342719102542     steps=  117 RMS= 0.70443E-02 Markov E=    -121.138276122627     t=     2657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43879 E=    -120.489050899982     steps=   75 RMS= 0.71669E-02 Markov E=    -121.138276122627     t=     2657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43880 E=    -120.216248266527     steps=   71 RMS= 0.64510E-02 Markov E=    -121.138276122627     t=     2657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43881 E=    -121.138649313541     steps=   67 RMS= 0.69923E-02 Markov E=    -121.138276122627     t=     2657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43882 E=    -120.949351730311     steps=   58 RMS= 0.48165E-02 Markov E=    -121.138649313541     t=     2657.9
guidesymopt> initial guidesym value for identity orientation=    -20.24030262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69700088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59790465     iterations=    14 aa     -1.40310        0.947662         1.82385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67234998     iterations=     8 aa     0.510059         1.94531        0.435066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30968788     iterations=    11 aa    -0.844318        0.192948       -0.356290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50684817     iterations=    11 aa     -2.23096        -2.18329        0.642722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24087301     iterations=     8 aa      2.40023        -1.76803       -0.228865    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03368363     iterations=    36 aa     -2.32760        0.997918       -0.915484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72761497     iterations=     8 aa     -1.95696        -2.34121       -0.885945    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03368363     iterations=    21 aa     -1.90197        -1.32957        0.358265E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67234998     iterations=     8 aa      1.50964         1.31249       -0.337083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67665999     iterations=     7 aa     0.791245        0.377511E-01    0.439790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74640055     iterations=    18 aa    -0.170719        -1.19696        -1.41408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50684817     iterations=     9 aa     0.165692       -0.378132       -0.491899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72761497     iterations=     7 aa      1.49067        -2.12385       -0.242271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28119781     iterations=     6 aa     -2.92508       -0.993746E-01   -0.556009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44536692     iterations=    10 aa     0.894099       -0.203600         2.49006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58850637     iterations=     9 aa     -1.07479        0.566207        -2.16127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49937421     iterations=    14 aa     -1.52007         2.64866       -0.428948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66796431     iterations=     8 aa     -1.40929        0.435634         2.70023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79441373     iterations=    14 aa     0.193402        -1.25813       -0.554584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41797167     iterations=     9 aa     0.902073         1.42253         1.54391    
guidesymopt> BEST orientation guidesym value     -21.03368363     for aa     -1.901965477        -1.329572867        0.3582654662E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9493517     RMS=    0.4816521342E-02
guidesymcheck> mean and sd:         0.4621458999        0.3409466513 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.5389362849        1.5389362849       -3.6235702438
      39        1.6099301203        1.6099301203       -3.8075798394
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43883 E=     -119.4163461318 steps=  129 RMS= 0.78076E-02                               t=     2658.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43884 E=     -119.8839890808 steps=   53 RMS= 0.49815E-02                               t=     2658.0
guidesymcheck> mean and sd:         0.4799006582        0.3517069523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5389362849        2.1284153935       -3.6873975559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43885 E=    -120.142531726302     steps=   80 RMS= 0.71400E-02 Markov E=    -120.949351730311     t=     2658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43886 E=    -121.262056148900     steps=  114 RMS= 0.45298E-02 Markov E=    -120.949351730311     t=     2658.1
guidesymopt> initial guidesym value for identity orientation=    -20.21880071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86270240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43400177     iterations=    10 aa    -0.407506       -0.240715        -2.51150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23568750     iterations=     7 aa      1.11698        -1.95179        -2.27718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77103548     iterations=     9 aa      1.72349         1.14462       -0.599361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77103548     iterations=     9 aa     -1.16685       -0.379668        -1.32413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23568750     iterations=     8 aa    -0.358856        -1.69217         1.22521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15486388     iterations=     7 aa     0.160541       -0.388124         2.34091    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80563077     iterations=    10 aa     0.765585E-01    -1.16948        -1.05899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70735184     iterations=     8 aa     0.500262        -1.74361        0.604133    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86270240     iterations=    15 aa    -0.972773         1.19717         2.59869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52931818     iterations=    15 aa     -1.66949        0.207254         1.02220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81763092     iterations=     9 aa     0.260926        0.698147        -2.72863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36787103     iterations=     7 aa      1.47919        -1.25689        -1.02495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63815906     iterations=    14 aa     -2.70484        -1.22387        -1.44274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56031381     iterations=     9 aa    -0.998879         2.81491       -0.193062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78233783     iterations=     9 aa    -0.920004       -0.829095        0.498986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26558078     iterations=    10 aa      1.31836         2.26974        0.501705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47256122     iterations=     8 aa     0.921803        -2.05599        -1.05467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78233783     iterations=     7 aa     -1.12512       -0.481213       -0.746463E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77103548     iterations=     8 aa      1.10851        -1.00662         2.31117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81763092     iterations=    12 aa      2.03007         2.09137        0.761107    
guidesymopt> BEST orientation guidesym value     -20.86270240     for aa     0.1249795920E-01     1.183921768         1.445952632     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2620561     RMS=    0.4529762082E-02
guidesymcheck> mean and sd:         0.4771042873        0.4060573484 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.5978377801        2.5978377801       -3.6367429504
guidesymcheck> mean and sd:         0.4856900038        0.4239804685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.4907553758        2.7751044142       -3.8374735062
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43887 E=    -119.397033092005     steps=  165 RMS= 0.69142E-02 Markov E=    -121.262056148900     t=     2658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43888 E=    -121.267143137812     steps=  107 RMS= 0.66146E-02 Markov E=    -121.262056148900     t=     2658.3
guidesymopt> initial guidesym value for identity orientation=    -20.34635009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21432960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21432960     iterations=    14 aa    -0.327795         1.23278         1.85166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78876420     iterations=     9 aa     0.688754E-01    -1.77989        0.218379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55444331     iterations=     6 aa     -1.32203        0.938211E-01   -0.992390E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01024521     iterations=    11 aa      1.26695       -0.800765        -1.99674    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88966114     iterations=    13 aa      2.33806       -0.233867        -1.40381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88966114     iterations=     7 aa     0.202304        -1.20207         1.14164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52206262     iterations=    10 aa     -2.61625         1.36040       -0.229320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84134980     iterations=     8 aa      1.56973        -1.81809        -1.63017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81204348     iterations=     8 aa      1.30763       -0.581795         1.14190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88966114     iterations=    11 aa     0.384248        -1.19853         1.38992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95366420     iterations=    10 aa     0.665473        -2.49998       -0.676695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01024521     iterations=    24 aa     0.224059        -2.19524         1.33408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78876420     iterations=    15 aa      1.30743        -1.44309         1.18848    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21432960     iterations=    17 aa    -0.392553         1.23602         1.93248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78876420     iterations=    15 aa     -1.10511         1.07614         1.49899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88966114     iterations=    15 aa    -0.545512         2.05649        0.922329    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21432960     iterations=    22 aa    -0.590178        -2.04240        0.610318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86820279     iterations=    12 aa     -2.30278       -0.347568E-01    0.697708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88966114     iterations=    12 aa    -0.544290         2.05660        0.921665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38266218     iterations=     9 aa      1.84333         2.18556       -0.774351    
guidesymopt> BEST orientation guidesym value     -21.21432960     for aa    -0.3925533251         1.236024049         1.932484162     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2671431     RMS=    0.6614624647E-02
guidesymcheck> mean and sd:         0.4676539911        0.4423973780 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.6859944906        2.6859944906       -3.6500136767
guidesymcheck> mean and sd:         0.4412414707        0.3927598340 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.4730085543        2.9187416932       -3.8006461594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43889 E=    -121.041924442967     steps=   84 RMS= 0.65162E-02 Markov E=    -121.267143137812     t=     2658.4
guidesymopt> initial guidesym value for identity orientation=    -20.30959523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13029919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49007592     iterations=     9 aa     -1.14889        0.682977         1.11119    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19736144     iterations=    12 aa    -0.333747E-01    -2.40543        0.829049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13029919     iterations=    11 aa     -2.16788         1.23335        -1.44255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13029919     iterations=     8 aa      1.30334        -2.13199         1.44770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90063394     iterations=    11 aa     -1.35494         1.53678       -0.213758E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74457993     iterations=     6 aa     -1.02402       -0.648277        0.970954E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82374160     iterations=     9 aa      1.24355       -0.932392         2.47412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49007592     iterations=    17 aa      1.39195        0.931650        -2.26107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69036139     iterations=    20 aa     -1.80159       -0.914034        -1.29060    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19736144     iterations=     9 aa     0.229679        -2.43818        0.924844    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19736144     iterations=    10 aa     0.896511        -1.03359        -2.88511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90063394     iterations=    17 aa      1.05208       -0.409467        0.823859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90063394     iterations=    17 aa     -2.18684        -1.19415         1.47202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90063394     iterations=    13 aa     0.962290       -0.551524        0.557371    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19736144     iterations=    12 aa     0.921877        0.150971        -1.08105    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19736144     iterations=     9 aa     -2.23031         1.45236        -1.22227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49007592     iterations=     6 aa     -1.59429       -0.115061         2.09467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82374160     iterations=    13 aa      2.17361        0.400712        -1.05653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90063394     iterations=     8 aa     -2.25992       -0.600668         1.26153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88092324     iterations=    16 aa     0.675335        -2.58032       -0.512742    
guidesymopt> BEST orientation guidesym value     -21.19736144     for aa     0.2296793442        -2.438183411        0.9248441744     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0419244     RMS=    0.6516157886E-02
guidesymcheck> mean and sd:         0.4468944762        0.3731005474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7278318833        1.7278318833       -3.5913474459
guidesymcheck> mean and sd:         0.4279355007        0.3334598022 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4728832262        2.9457664524       -3.6121744173
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43890 E=    -118.536188826711     steps=  139 RMS= 0.65036E-02 Markov E=    -121.041924442967     t=     2658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43891 E=    -119.671696044125     steps=   93 RMS= 0.66331E-02 Markov E=    -121.041924442967     t=     2658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43892 E=    -120.442993033378     steps=  199 RMS= 0.59784E-02 Markov E=    -121.041924442967     t=     2658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43893 E=    -121.041541575824     steps=   65 RMS= 0.55804E-02 Markov E=    -121.041924442967     t=     2658.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43894 E=    -120.077440166044     steps=  203 RMS= 0.76030E-02 Markov E=    -121.041541575824     t=     2658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43895 E=    -119.489106990518     steps=   95 RMS= 0.56589E-02 Markov E=    -121.041541575824     t=     2658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43896 E=    -119.264994376207     steps=   58 RMS= 0.76656E-02 Markov E=    -121.041541575824     t=     2659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43897 E=    -120.427503646124     steps=   77 RMS= 0.75834E-02 Markov E=    -121.041541575824     t=     2659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43898 E=    -120.359680243638     steps=   76 RMS= 0.79241E-02 Markov E=    -121.041541575824     t=     2659.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43899 E=    -120.138349383608     steps=   59 RMS= 0.70716E-02 Markov E=    -121.041541575824     t=     2659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43900 E=    -120.832589100806     steps=  100 RMS= 0.58383E-02 Markov E=    -121.041541575824     t=     2659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43901 E=    -120.692424211920     steps=   81 RMS= 0.54308E-02 Markov E=    -121.041541575824     t=     2659.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43902 E=    -120.639114593041     steps=   77 RMS= 0.69239E-02 Markov E=    -121.041541575824     t=     2659.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43903 E=    -121.267502447363     steps=  120 RMS= 0.59243E-02 Markov E=    -121.041541575824     t=     2659.3
guidesymopt> initial guidesym value for identity orientation=    -20.41808240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51383362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60256923     iterations=    23 aa    -0.134699       -0.305578        -1.60240    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04464391     iterations=    17 aa      1.00368        0.986298E-01     1.37161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60256923     iterations=    10 aa     0.204667       -0.226033        0.681206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41254677     iterations=    17 aa     0.924196        0.688721        -1.91111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50342864     iterations=     9 aa      1.40366        0.929211        0.563378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66223382     iterations=    14 aa      1.14598        -2.04942        -1.59547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87776789     iterations=    30 aa      2.30196        -1.48414        -1.77862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44773591     iterations=     6 aa    -0.251499         1.92360        0.360095    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04464391     iterations=     9 aa     -2.29114        0.138938        0.630679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75219367     iterations=    11 aa     0.414496        0.885822       -0.711736E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66223382     iterations=     9 aa      1.88123       -0.662389       -0.773484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85915264     iterations=    12 aa     0.816279E-01     1.39459        0.163194E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14074169     iterations=    14 aa     0.907660        -1.64627        -3.07632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66223382     iterations=     9 aa    -0.979992         1.09428        -1.84523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33706197     iterations=    12 aa     0.657042       -0.308783        -1.08542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33706197     iterations=    12 aa    -0.202228E-01     3.03572        -1.08147    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36719021     iterations=    10 aa    -0.410447        0.105241        -1.94564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03545117     iterations=     7 aa      1.07824        -2.25397       -0.563594    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51877139     iterations=    13 aa      2.20087        0.103225         1.49778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66223382     iterations=    10 aa     -1.17344       -0.359994        0.921187E-01
guidesymopt> BEST orientation guidesym value     -21.14074169     for aa     0.9076601135        -1.646274401        -3.076320757     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2675024     RMS=    0.5924319958E-02
guidesymcheck> mean and sd:         0.4636593382        0.4026963286 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.7385142524        1.7385142524       -3.2721151853
      28        2.1639865555        2.1639865555       -3.6572335948
guidesymcheck> suggest replacing atom       28 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43904 E=     -119.2639272982 steps=   69 RMS= 0.66206E-02                               t=     2659.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43905 E=     -119.8401898864 steps=   40 RMS= 0.63054E-02                               t=     2659.4
guidesymcheck> mean and sd:         0.4927039344        0.5135500277 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      49        2.0747679071        2.1999422676       -3.7449173761
      45        2.1088767691        2.7258547455       -3.6350460387
      39        2.9994576965        3.6287292205       -2.8925404778
guidesymcheck> suggest replacing atom       39 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43906 E=     -119.4667527635 steps=   56 RMS= 0.62885E-02                               t=     2659.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43907 E=     -120.4246999891 steps=   99 RMS= 0.79083E-02                               t=     2659.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43908 E=    -120.534300469955     steps=   89 RMS= 0.73626E-02 Markov E=    -121.267502447363     t=     2659.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43909 E=    -121.268083352036     steps=   72 RMS= 0.78778E-02 Markov E=    -121.267502447363     t=     2659.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43910 E=    -120.556150006878     steps=  134 RMS= 0.69569E-02 Markov E=    -121.268083352036     t=     2659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43911 E=    -120.439283518193     steps=  120 RMS= 0.75112E-02 Markov E=    -121.268083352036     t=     2659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43912 E=    -120.025358669304     steps=  107 RMS= 0.76268E-02 Markov E=    -121.268083352036     t=     2659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43913 E=    -121.405971804452     steps=   61 RMS= 0.72833E-02 Markov E=    -121.268083352036     t=     2659.9
guidesymopt> initial guidesym value for identity orientation=    -20.42088075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57831351    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82251177     iterations=    18 aa     0.843523        -1.12583         1.94640    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93252478     iterations=    10 aa      1.19130        -1.24750        -2.36719    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08521164     iterations=     8 aa    -0.358906        -2.14407        0.764251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16590657     iterations=    16 aa     0.986105       -0.369352E-01     1.17364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82086057     iterations=    14 aa     0.875445         2.00127        0.137507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83145113     iterations=     9 aa     -2.14909        -1.28753         1.93329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04326811     iterations=    12 aa      2.48881        0.126640        0.468113    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16590657     iterations=    26 aa     -2.07059        -1.64517         1.28578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83352953     iterations=    17 aa      1.66410         1.39942        -1.63124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01086174     iterations=     8 aa      1.67996        -2.15862         1.30727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82251177     iterations=    10 aa    -0.297069         2.05652        0.792455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04326811     iterations=    10 aa    -0.715925       -0.462393         2.00819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08521164     iterations=    15 aa     0.841574        0.653060       -0.188800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08521164     iterations=     7 aa      1.21255       -0.320695        -1.82013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78981647     iterations=     7 aa      1.94462       -0.456188E-02    -2.31799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99459880     iterations=     9 aa     -2.09121       -0.997407         1.33332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58477629     iterations=     8 aa     -2.73317        -1.45104        0.448945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57831351     iterations=     8 aa     0.127100        0.757451E-01    0.634171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55817833     iterations=    17 aa      1.16972        -1.44041        0.815473E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04326811     iterations=    14 aa    -0.694355        0.168703        0.467802    
guidesymopt> BEST orientation guidesym value     -21.16590657     for aa     0.9861047128       -0.3693516599E-01     1.173639398     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4059718     RMS=    0.7283275614E-02
guidesymcheck> mean and sd:         0.4343465484        0.3238410846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4453819618        1.4453819618       -3.9161403215
guidesymcheck> mean and sd:         0.4790352536        0.4540222971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.8551044269        3.4675724287       -3.8197434728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43914 E=    -120.381846791910     steps=  137 RMS= 0.48176E-02 Markov E=    -121.405971804452     t=     2660.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43915 E=    -121.311983923931     steps=  108 RMS= 0.69255E-02 Markov E=    -121.405971804452     t=     2660.1
guidesymopt> initial guidesym value for identity orientation=    -20.45392657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89815572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54878411     iterations=    24 aa     0.671414E-01    0.721817E-01    0.588909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54072691     iterations=     6 aa     -1.20468       -0.729743         1.97536    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84134358     iterations=     7 aa      1.61091         1.53620       -0.311614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83947223     iterations=    11 aa    -0.194732         1.77317       -0.383070    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22465816     iterations=    11 aa      1.05370        0.255879         1.65719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55316145     iterations=    11 aa     0.665286        -1.73349       -0.471804    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22465816     iterations=    11 aa     0.789631       -0.531590        0.138814    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22465816     iterations=     9 aa    -0.883213         2.06619       -0.553887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45621580     iterations=    10 aa     0.601189         2.79578        0.251551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83947223     iterations=     7 aa      2.14035         1.00926        -1.93626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46021980     iterations=    15 aa     -1.34358       -0.221484        0.263509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96511068     iterations=    10 aa     -2.40583       -0.135129       -0.820703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34492004     iterations=     6 aa     -1.76339        0.700401E-01     2.08180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96511068     iterations=    16 aa     0.536206        -2.39668        0.922815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90241889     iterations=    13 aa      1.37468        -2.10696       -0.438194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78973254     iterations=     7 aa     -1.00574        0.135270         1.54614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49322919     iterations=     6 aa     -1.30513       -0.775236E-01     2.60682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84134358     iterations=    10 aa    -0.430766         2.28415        0.766876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59482428     iterations=    13 aa    -0.251477       -0.320851         2.85459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95261772     iterations=    10 aa     -2.21158        0.137209       -0.959128    
guidesymopt> BEST orientation guidesym value     -21.22465816     for aa    -0.8832134761         2.066192804       -0.5538865117     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3119839     RMS=    0.6925523585E-02
guidesymcheck> mean and sd:         0.4602221002        0.4482752394 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.1723615761        2.1723615761       -3.8443421105
      28        2.2351136734        2.2351136734       -3.8196770056
guidesymcheck> suggest replacing atom       28 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43916 E=     -121.4069965879 steps=   46 RMS= 0.67006E-02                               t=     2660.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43917 E=     -118.9586193224 steps=   70 RMS= 0.77219E-02                               t=     2660.2
guidesymcheck> mean and sd:         0.4448610066        0.3774818957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8504770205        3.4639458839       -2.9007290697
guidesymcheck> new minimum improves the energy from     -121.3119839     to     -121.4069966    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43918 E=    -121.027745344687     steps=  107 RMS= 0.61864E-02 Markov E=    -121.406996587947     t=     2660.3
guidesymopt> initial guidesym value for identity orientation=    -20.50295402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95568710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58659543     iterations=    10 aa    -0.734596        -1.97436        -1.39922    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01829214     iterations=    14 aa    -0.833604E-01     1.25304         1.62123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33678806     iterations=    12 aa     -1.87248         1.14702        0.125676    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86715889     iterations=    16 aa     0.479606       -0.970803         1.76724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69392964     iterations=    12 aa      1.38143        -1.34836        -1.49245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85653019     iterations=     9 aa      2.49964        0.625229         1.20130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86407099     iterations=    13 aa     -2.13056        -1.42394         1.87823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60411302     iterations=     8 aa     0.102612       -0.130762        -2.58209    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97983111     iterations=    14 aa     0.287575        -2.20688        0.614620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79846633     iterations=     9 aa     -1.97783       -0.685764        -1.56434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61352593     iterations=    10 aa     0.886439         2.02080        0.907285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01227957     iterations=    15 aa     0.933429        -2.35038         1.03835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97983111     iterations=    17 aa     0.727671E-01    0.998468        0.622629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01227957     iterations=     8 aa    -0.106805        0.964651         1.49583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01829214     iterations=     7 aa     0.535503        0.987244        0.631378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97983111     iterations=    21 aa      1.32689       -0.373199        -2.54953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95568710     iterations=    18 aa    -0.639157        0.311767        0.381588E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01829214     iterations=    10 aa     -1.02981        -1.78917        0.407938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52539083     iterations=    13 aa     -1.23477         1.31252        -1.23371    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52111324     iterations=     7 aa      1.04368         2.63026        0.197898    
guidesymopt> BEST orientation guidesym value     -21.33678806     for aa     -1.872483788         1.147017050        0.1256762091     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4069966     RMS=    0.6186365808E-02
guidesymcheck> mean and sd:         0.4433283827        0.4522207986 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.8087091607        1.8087091607       -3.8322581376
      28        2.1246899048        2.1246899048       -3.6766144823
      45        2.2105042497        2.2105042497       -3.8408209413
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43919 E=     -119.4631853450 steps=   39 RMS= 0.57053E-02                               t=     2660.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43920 E=     -121.4072980027 steps=   44 RMS= 0.64287E-02                               t=     2660.4
guidesymcheck> mean and sd:         0.4129013699        0.3472917721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5867477683        3.3954569289       -3.8199331752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43921 E=    -120.254635724205     steps=   61 RMS= 0.77063E-02 Markov E=    -121.406996587947     t=     2660.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43922 E=    -121.407969226790     steps=   84 RMS= 0.40920E-02 Markov E=    -121.406996587947     t=     2660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43923 E=    -120.414855471566     steps=   64 RMS= 0.74866E-02 Markov E=    -121.407969226790     t=     2660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43924 E=    -119.442761167494     steps=  115 RMS= 0.69913E-02 Markov E=    -121.407969226790     t=     2660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43925 E=    -121.407677141656     steps=  101 RMS= 0.62391E-02 Markov E=    -121.407969226790     t=     2660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43926 E=    -120.682632229783     steps=   90 RMS= 0.78474E-02 Markov E=    -121.407677141656     t=     2660.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43927 E=    -120.755414714477     steps=   67 RMS= 0.67072E-02 Markov E=    -121.407677141656     t=     2660.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43928 E=    -120.421505606299     steps=  112 RMS= 0.54703E-02 Markov E=    -121.407677141656     t=     2660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43929 E=    -121.407428590705     steps=   63 RMS= 0.60394E-02 Markov E=    -121.407677141656     t=     2660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43930 E=    -120.863480307081     steps=   89 RMS= 0.76545E-02 Markov E=    -121.407428590705     t=     2660.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43931 E=    -120.789403926035     steps=   71 RMS= 0.60214E-02 Markov E=    -121.407428590705     t=     2660.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43932 E=    -121.166413627505     steps=  109 RMS= 0.56388E-02 Markov E=    -121.407428590705     t=     2661.0
guidesymopt> initial guidesym value for identity orientation=    -20.36735304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53518458    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26412259     iterations=    17 aa     0.884248         2.41383        -1.19145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24690079     iterations=    10 aa     0.900472E-01    -1.83499         1.32750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26412259     iterations=    14 aa      1.03172        0.413283         1.99025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60323735     iterations=     9 aa     -1.06406         2.35467       -0.165338    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26412259     iterations=     9 aa     0.827613       -0.415663        0.444772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76684385     iterations=    22 aa    -0.989239       -0.433427E-01     1.25456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66179214     iterations=    11 aa    -0.476162       -0.823579        0.508330E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60323735     iterations=     9 aa    -0.253449       -0.628356        -1.99450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66179214     iterations=    10 aa      2.08821        0.903719       -0.671947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66591389     iterations=    13 aa     0.444335        -1.15555       -0.327444    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26412259     iterations=    13 aa     -1.58487         1.56162       -0.801798E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87956228     iterations=    12 aa      1.70621        -2.07026         1.28394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76684385     iterations=     7 aa      1.64696         2.29524         1.39996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39858572     iterations=    16 aa    -0.341538        -1.62875         1.79443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76684385     iterations=    13 aa      1.69786        -1.43388       -0.728728E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76684385     iterations=    27 aa     0.786529        -2.16027       -0.630623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87956228     iterations=     7 aa     0.917505        0.277136        -1.09036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76684385     iterations=    25 aa     0.797969         1.12633        -2.78473    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26412259     iterations=    11 aa    -0.977598         2.04112       -0.455056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30596860     iterations=    10 aa      2.05728        -1.79018        -1.04268    
guidesymopt> BEST orientation guidesym value     -21.26412259     for aa     0.8842481014         2.413830656        -1.191445806     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1664136     RMS=    0.5638763166E-02
guidesymcheck> mean and sd:         0.4094952652        0.3941188276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9282986818        1.9282986818       -3.6222084792
guidesymcheck> mean and sd:         0.3840021244        0.3357851924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6780795564        3.2583883422       -3.8241503917
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43933 E=    -118.756805112897     steps=   99 RMS= 0.66026E-02 Markov E=    -121.166413627505     t=     2661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43934 E=    -119.508964074210     steps=   70 RMS= 0.73584E-02 Markov E=    -121.166413627505     t=     2661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43935 E=    -120.693679649233     steps=   63 RMS= 0.70413E-02 Markov E=    -121.166413627505     t=     2661.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43936 E=    -118.242316136476     steps=  101 RMS= 0.60287E-02 Markov E=    -121.166413627505     t=     2661.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43937 E=    -120.184604630879     steps=   88 RMS= 0.61981E-02 Markov E=    -121.166413627505     t=     2661.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43938 E=    -120.994185710088     steps=   79 RMS= 0.74365E-02 Markov E=    -121.166413627505     t=     2661.3
guidesymopt> initial guidesym value for identity orientation=    -20.25439433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34027888    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47533962     iterations=    10 aa    -0.788965        0.587894        0.485263    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59468901     iterations=     9 aa    -0.412269       -0.837975        0.163563    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66464410     iterations=    18 aa      1.16405        -1.92657       -0.433067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40314122     iterations=    18 aa    -0.652809E-01    -1.80117        0.210959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14548361     iterations=     8 aa     0.572397       -0.523598         1.45796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17640882     iterations=     9 aa     0.259338       -0.411098        -2.08323    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81427438     iterations=    12 aa      1.66710        -2.08683         1.30020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34027888     iterations=     7 aa      2.14415         2.16909        0.626097E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42755649     iterations=     6 aa      1.69870       -0.849995        -1.00294    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81427438     iterations=    16 aa      1.09271       -0.276034        -2.03998    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81427438     iterations=    10 aa     0.594459        0.703379        0.322526E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22317307     iterations=     8 aa     0.338367        -1.43122         1.43264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66464410     iterations=    20 aa      1.04905        -2.00492       -0.498508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43480702     iterations=    10 aa     0.482808         1.84440         1.97510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17640882     iterations=    13 aa     0.374356       -0.189579        -1.02373    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81427438     iterations=    14 aa      1.08039       -0.809017        -2.71604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54410260     iterations=     8 aa     0.269018        0.912362        -2.55395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40314122     iterations=    11 aa     -1.83177       -0.845299        -1.30995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42755649     iterations=    20 aa      1.72851        0.429444       -0.506776E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13206393     iterations=    12 aa     -2.19634        0.624291         1.42837    
guidesymopt> BEST orientation guidesym value     -20.81427438     for aa     0.5944587389        0.7033786750        0.3225260725E-02 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9941857     RMS=    0.7436466454E-02
guidesymcheck> mean and sd:         0.4702103132        0.3689959609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9184813239        1.9184813239       -3.7832607670
guidesymcheck> mean and sd:         0.4810877198        0.4334590336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.9347022475        4.0336257562       -3.7782554691
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43939 E=    -120.990727065974     steps=   59 RMS= 0.77025E-02 Markov E=    -120.994185710088     t=     2661.4
guidesymopt> initial guidesym value for identity orientation=    -20.45630994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35689382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60805237     iterations=    10 aa     -1.66103         1.98884        0.311875E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39061507     iterations=    13 aa      2.63925       -0.802314         1.58827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66669659     iterations=    10 aa      1.71927        0.543596        0.115749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90366663     iterations=    17 aa     0.974244        0.180893        -1.24759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84467035     iterations=    10 aa     0.943039         1.97395        -1.33910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90366663     iterations=    13 aa     -2.16285         1.76632        -1.38587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71142069     iterations=    12 aa    -0.507185       -0.790082       -0.877453E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60805237     iterations=    16 aa    -0.446519         2.59453       -0.345286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05663087     iterations=     8 aa    -0.663361E-01     2.04567         1.29026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38820821     iterations=     9 aa     -1.14858        0.228926E-01    0.940102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13120774     iterations=    13 aa     0.983360       -0.505937       -0.942452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71142069     iterations=    11 aa     0.104194        -1.00257         1.23321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71142069     iterations=     9 aa     0.521312       -0.992928         1.91711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60805237     iterations=     8 aa    -0.409727         2.60313       -0.355018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71142069     iterations=    11 aa      2.36633        -1.49750        -1.42048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36572262     iterations=    13 aa     -1.57098        0.766718         2.06081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20062346     iterations=    14 aa     -1.93630       -0.761326        -2.11570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20062346     iterations=     8 aa     -1.97303       -0.722842        -2.14228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66669659     iterations=    12 aa    -0.990742         1.29040        -1.86696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71142069     iterations=     9 aa    -0.754173       -0.588036       -0.633353    
guidesymopt> BEST orientation guidesym value     -21.35689382     for aa     0.7396155905       -0.5190155946        0.1735768259     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9907271     RMS=    0.7702479848E-02
guidesymcheck> mean and sd:         0.3644718974        0.3268069870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4024357653        0.4233580373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2847140191        3.0520143311       -3.6326243069
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43940 E=    -120.577063937392     steps=   81 RMS= 0.64893E-02 Markov E=    -120.990727065974     t=     2661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43941 E=    -120.567269871638     steps=   99 RMS= 0.60234E-02 Markov E=    -120.990727065974     t=     2661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43942 E=    -121.162952418141     steps=   83 RMS= 0.64789E-02 Markov E=    -120.990727065974     t=     2661.6
guidesymopt> initial guidesym value for identity orientation=    -20.45030455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01385031    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01385031     iterations=     9 aa    -0.130208E-01    0.981604         1.30546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84001338     iterations=     7 aa    -0.753899        0.204533        0.412252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58119880     iterations=    10 aa      2.48865        -1.89171       -0.141088    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01385031     iterations=    11 aa    -0.368282         1.01583         1.91169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32089172     iterations=    11 aa      2.16222       -0.690394         1.85024    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32409608     iterations=    19 aa     -1.89410         1.18952        0.160822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46216225     iterations=    12 aa      2.76442        0.316492E-01    0.255820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36432990     iterations=     7 aa     -1.98410       -0.703179         2.31368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58119880     iterations=    17 aa    -0.895286E-01   -0.298608E-01   -0.924005    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32409608     iterations=    10 aa     0.916893       -0.218970        0.879539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30262895     iterations=     7 aa    -0.377439       -0.664973        0.858246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40782470     iterations=     9 aa     -1.51769        -2.05690        0.277708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01385031     iterations=    12 aa    -0.156447         1.00517         1.56297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46091851     iterations=    14 aa     0.326234E-02    0.462320        -1.98483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41192012     iterations=     7 aa     0.195190       -0.638120E-01   -0.151914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31919622     iterations=     9 aa      1.13297        -1.49370        0.309515E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32089172     iterations=    19 aa     -2.27997       -0.319118E-01    -1.86254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32089172     iterations=    12 aa    -0.904273         1.21011         1.28891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58119880     iterations=    31 aa     0.287601       -0.108931E-01     4.62808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75611862     iterations=    10 aa     -1.15849        0.495117E-01    -1.87752    
guidesymopt> BEST orientation guidesym value     -21.32409608     for aa     0.9168932699       -0.2189704814        0.8795391255     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1629524     RMS=    0.6478947749E-02
guidesymcheck> mean and sd:         0.3812794695        0.3144418907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4039762995        0.3768542353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0426411189        2.9451589101       -3.6464611491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43943 E=    -120.450223013332     steps=   81 RMS= 0.63350E-02 Markov E=    -121.162952418141     t=     2661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43944 E=    -120.399415923311     steps=   56 RMS= 0.67623E-02 Markov E=    -121.162952418141     t=     2661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43945 E=    -120.813758952696     steps=   66 RMS= 0.75077E-02 Markov E=    -121.162952418141     t=     2661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43946 E=    -118.953589888142     steps=  111 RMS= 0.56190E-02 Markov E=    -121.162952418141     t=     2661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43947 E=    -121.316703395361     steps=  112 RMS= 0.77020E-02 Markov E=    -121.162952418141     t=     2661.9
guidesymopt> initial guidesym value for identity orientation=    -20.57441832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61279986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31348060     iterations=     9 aa     0.468238        -1.96215        0.678943E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36725930     iterations=    12 aa    -0.801983         1.04710        0.465577    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.48749081     iterations=    13 aa     0.704339E-01     2.41836       -0.916244    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55176925     iterations=     9 aa     0.633025        0.842461       -0.550014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36241690     iterations=    12 aa     0.699488        -1.78253        -1.19257    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.48749081     iterations=    10 aa     -2.31016        0.222092        0.646085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81795770     iterations=     8 aa      1.67746         1.40933       -0.330910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82917758     iterations=    18 aa     0.813605         1.97586        -1.22998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70811555     iterations=    10 aa    -0.120009        0.520090        -1.34422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61279986     iterations=    11 aa    -0.202308E-01   -0.678408E-01     1.70562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33198941     iterations=    10 aa      2.07692        -1.86848       -0.975150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27638663     iterations=     6 aa    -0.922602         1.97035        -1.37618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17752920     iterations=    14 aa     0.442592        -1.73997         1.10429    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.48749081     iterations=    10 aa     0.778266       -0.468387        0.305728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45141895     iterations=     8 aa    -0.711095       -0.238605        -2.13070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88170857     iterations=    14 aa     -1.11744        -1.68731        0.291136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84617297     iterations=    16 aa    -0.458290        0.669598       -0.906720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37548651     iterations=     8 aa     -1.03116         2.28503         1.62041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81795770     iterations=    12 aa    -0.393987       -0.890680        0.303297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38818307     iterations=     6 aa     0.985753         1.42832         1.52293    
guidesymopt> BEST orientation guidesym value     -21.48749081     for aa     0.7782655093       -0.4683874872        0.3057284693     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3167034     RMS=    0.7702014180E-02
guidesymcheck> mean and sd:         0.3692374367        0.3382693219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5034182761        1.5034182761       -3.8203638160
guidesymcheck> mean and sd:         0.3719210446        0.3343593859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5298030056        3.0332212818       -3.8203638160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43948 E=    -120.020120505909     steps=   71 RMS= 0.64230E-02 Markov E=    -121.316703395361     t=     2661.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43949 E=    -121.321570060937     steps=   71 RMS= 0.65768E-02 Markov E=    -121.316703395361     t=     2662.0
guidesymopt> initial guidesym value for identity orientation=    -20.52213727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47112909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.11630748     iterations=    13 aa    -0.375348         1.03242         1.95214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68110300     iterations=    10 aa     -1.78711        0.758639        0.192691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35636867     iterations=    10 aa      1.29768       -0.908327       -0.949317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11630748     iterations=    12 aa     -1.92639        -1.16089       -0.341057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70960224     iterations=     9 aa    -0.995580       -0.439671E-01     1.28111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35636867     iterations=     6 aa     -1.23361         1.28094        -1.18568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24040061     iterations=    19 aa    -0.815047         1.96937        -1.38719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28589309     iterations=    11 aa     -1.19081        -1.20558         1.85700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36860930     iterations=     7 aa      1.86081        0.913254        -1.93733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58786847     iterations=     9 aa     0.452339       -0.332909        0.580854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24115430     iterations=     8 aa      1.14044        0.804645        -1.98577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53938337     iterations=     7 aa    -0.215421E-01   -0.386389E-01    0.712102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45828047     iterations=     8 aa     0.736125         1.20913       -0.674173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70960224     iterations=    11 aa      1.78850        -1.31266        0.181954E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52987522     iterations=     8 aa      1.38240       -0.236041        -2.44865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24115430     iterations=    13 aa     0.698020         1.03608        -1.37302    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.47112909     iterations=    13 aa     0.944781       -0.128393         1.07029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62489751     iterations=     8 aa      1.81049        0.168274       -0.239072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85946136     iterations=     5 aa      1.38191       -0.136137         1.52842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53938337     iterations=    12 aa      1.66261         2.61660        0.197561E-01
guidesymopt> BEST orientation guidesym value     -21.47112909     for aa      1.013349064        0.2054370883         1.682816127     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3215701     RMS=    0.6576849889E-02
guidesymcheck> mean and sd:         0.3682356851        0.3370988895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5305031479        1.5305031479       -3.8145969324
guidesymcheck> mean and sd:         0.3712806508        0.3336764033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5296762734        3.0601794213       -3.8145969324
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43950 E=    -121.143534340440     steps=   64 RMS= 0.78041E-02 Markov E=    -121.321570060937     t=     2662.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43951 E=    -120.588142022969     steps=   95 RMS= 0.71045E-02 Markov E=    -121.321570060937     t=     2662.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43952 E=    -120.116300873605     steps=  117 RMS= 0.62683E-02 Markov E=    -121.321570060937     t=     2662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43953 E=    -121.202120095750     steps=  112 RMS= 0.77895E-02 Markov E=    -121.321570060937     t=     2662.2
guidesymopt> initial guidesym value for identity orientation=    -20.38728927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01172954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98541191     iterations=    16 aa    -0.567840       -0.859938       -0.896241E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45291388     iterations=    11 aa     -1.03292         1.08446       -0.586665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75891710     iterations=     8 aa     -1.19399         1.23002         2.69730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43784784     iterations=    11 aa    -0.190594        0.389615E-01     1.56103    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01172954     iterations=     8 aa     0.159495        0.915733         1.06972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54817174     iterations=    15 aa     0.459526E-01   -0.225743        -1.95223    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26493515     iterations=    19 aa     -1.97444        -1.88354         1.41081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39597867     iterations=    14 aa     0.520153        -1.41043        -1.27344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01172954     iterations=    13 aa     -2.41195        0.941696        -1.13743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12514919     iterations=    19 aa    -0.640183        0.489430       -0.263265    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26493515     iterations=    13 aa     -2.28494        0.135355        0.740735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20337852     iterations=     9 aa    -0.685235         2.01852         1.73348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47608733     iterations=    10 aa    -0.627906         2.34788         1.46314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69766059     iterations=    11 aa     0.941115       -0.838666        0.513068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12514919     iterations=    10 aa    -0.854880       -0.255102         1.51175    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26493515     iterations=    29 aa    -0.703365        -1.11836        -2.51052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98541191     iterations=    18 aa     -1.23306        0.346994E-01    -1.90602    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26493515     iterations=    19 aa    -0.973887E-01    -1.09302        -1.69206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25060413     iterations=    12 aa      1.41113        -1.63544        -2.27932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55046671     iterations=     8 aa    -0.720794        0.142537        -1.40285    
guidesymopt> BEST orientation guidesym value     -21.26493515     for aa     -1.974441982        -1.883541222         1.410810624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2021201     RMS=    0.7789504446E-02
guidesymcheck> mean and sd:         0.4095673047        0.4466195531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        3.0909351768        3.0909351768       -3.7054829262
guidesymcheck> mean and sd:         0.3752697540        0.2777106723 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43954 E=    -120.036270914370     steps=   88 RMS= 0.65486E-02 Markov E=    -121.202120095750     t=     2662.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43955 E=    -121.202289978888     steps=   96 RMS= 0.68881E-02 Markov E=    -121.202120095750     t=     2662.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43956 E=    -119.679455330075     steps=   99 RMS= 0.56247E-02 Markov E=    -121.202289978888     t=     2662.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43957 E=    -118.833423799586     steps=   90 RMS= 0.70045E-02 Markov E=    -121.202289978888     t=     2662.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43958 E=    -121.201365194183     steps=   91 RMS= 0.78946E-02 Markov E=    -121.202289978888     t=     2662.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43959 E=    -120.798358680186     steps=  121 RMS= 0.74541E-02 Markov E=    -121.201365194183     t=     2662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43960 E=    -120.868616514354     steps=   76 RMS= 0.59241E-02 Markov E=    -121.201365194183     t=     2662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43961 E=    -120.966466159600     steps=   81 RMS= 0.75654E-02 Markov E=    -121.201365194183     t=     2662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43962 E=    -121.126207743483     steps=   67 RMS= 0.61074E-02 Markov E=    -121.201365194183     t=     2662.8
guidesymopt> initial guidesym value for identity orientation=    -20.46521710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48527224    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48527224     iterations=     9 aa     0.694321         2.36007        -1.18755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26303330     iterations=    11 aa     -1.76164       -0.430002        -1.28028    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.48527224     iterations=     9 aa     0.562091       -0.816359       -0.432546    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48527224     iterations=    11 aa      1.09445        0.130974         1.54933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37688625     iterations=     8 aa      2.20258        0.835049E-01    -1.69808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40267658     iterations=     7 aa     0.114940       -0.463636       -0.744467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56037850     iterations=     8 aa      1.14359         2.69340        0.642027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72091816     iterations=     8 aa     0.954463E-01    -2.50379        -1.40452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16774821     iterations=    12 aa     0.187636         1.00611        -2.28395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18798222     iterations=    11 aa     -2.35766       -0.188355       -0.751706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18798222     iterations=    15 aa     -2.17344       -0.743725       -0.503211    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51070276     iterations=     8 aa      1.25253       -0.870686         1.24382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24740632     iterations=    11 aa    -0.103439         2.17875        0.686545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55906118     iterations=     8 aa     -1.36557         2.75963        0.123416    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.48527224     iterations=     7 aa      1.05549        0.877940         2.53895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61082553     iterations=    11 aa     -1.33396         2.66570       -0.239688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35469758     iterations=     8 aa    -0.555473        -1.78093        -1.57544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21563945     iterations=     7 aa     0.269370        -2.02051         1.91021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62676704     iterations=    12 aa     0.963589E-01    -1.70916        0.249882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52843344     iterations=    12 aa      1.20703         1.68637        0.999092    
guidesymopt> BEST orientation guidesym value     -21.48527224     for aa      1.055486543        0.8779400030         2.538950611     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1262077     RMS=    0.6107445367E-02
guidesymcheck> mean and sd:         0.3604758886        0.2845777341 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3928628806        0.4449773140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        3.2058098032        4.0592849047       -3.6888299105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43963 E=    -120.867647372317     steps=  105 RMS= 0.60640E-02 Markov E=    -121.126207743483     t=     2662.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43964 E=    -120.859504840925     steps=  150 RMS= 0.76021E-02 Markov E=    -121.126207743483     t=     2662.9
guidesymopt> initial guidesym value for identity orientation=    -20.16436332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95805644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65604532     iterations=    13 aa      1.84932         2.47083        0.839171    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95805644     iterations=    12 aa    -0.808041        0.287608        0.285634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95805644     iterations=    11 aa    -0.903859       -0.152865         1.23708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95805644     iterations=    10 aa      2.07020         1.53542         1.06257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35325162     iterations=    27 aa    -0.637011E-01   -0.140713        0.398271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33860778     iterations=     8 aa     0.652795         1.32752       -0.565281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09509939     iterations=    10 aa      2.20616        -2.24862        0.580678    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95805644     iterations=    17 aa     0.923178E-01     1.06387        -2.15311    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07447366     iterations=    10 aa     -1.97103         1.05005        0.242239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31277516     iterations=    11 aa    -0.461650        0.118590E-01    0.933048E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65604532     iterations=    17 aa    -0.350624        0.403958       -0.206445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76326687     iterations=     8 aa     -1.94124        -1.16375       -0.298781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69278634     iterations=    12 aa     0.908465         1.88009        0.125963    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07447366     iterations=    12 aa     -2.36484       -0.350738        0.894951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95805644     iterations=    14 aa     -1.26829        -2.53695        -1.29086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27647483     iterations=     8 aa    -0.724450         1.70959         1.01566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95805644     iterations=     8 aa    -0.904383       -0.166198         1.26340    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07447366     iterations=    18 aa     -2.25455        0.389342        0.581662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69278634     iterations=     9 aa     -1.19774       -0.123586        -1.63535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21283107     iterations=    10 aa      1.35359        -1.29080        -1.77534    
guidesymopt> BEST orientation guidesym value     -21.07447366     for aa     -2.364842640       -0.3507379089        0.8949511149     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8595048     RMS=    0.7602132985E-02
guidesymcheck> mean and sd:         0.4637755219        0.4433606968 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        2.0864179543        2.0864179543       -3.6078169439
      39        2.4170506390        2.4170506390       -3.7528768040
guidesymcheck> suggest replacing atom       39 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43965 E=     -118.8449892502 steps=   62 RMS= 0.63383E-02                               t=     2663.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      43966 E=     -119.4319053264 steps=   50 RMS= 0.67954E-02                               t=     2663.0
guidesymcheck> mean and sd:         0.4154518020        0.3072047175 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43967 E=    -119.041838911942     steps=  143 RMS= 0.67141E-02 Markov E=    -120.859504840925     t=     2663.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43968 E=    -120.857163350876     steps=   75 RMS= 0.71224E-02 Markov E=    -120.859504840925     t=     2663.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43969 E=    -121.049427981405     steps=  140 RMS= 0.76519E-02 Markov E=    -120.857163350876     t=     2663.2
guidesymopt> initial guidesym value for identity orientation=    -20.27830961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98642307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77365992     iterations=     8 aa    -0.420374        0.703360        -1.03877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47998038     iterations=    12 aa     0.644031E-01   -0.203260         1.63234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64668185     iterations=     8 aa     -1.36181       -0.429783        0.307116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80099801     iterations=    19 aa     0.857238        0.229297       -0.924989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72210650     iterations=    14 aa    -0.988251        0.199840        0.972270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58538046     iterations=     7 aa     -2.00257        -1.36563        -1.39089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47998038     iterations=    16 aa      2.29239        -2.19740       -0.293370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41695325     iterations=     5 aa     -1.26836        -1.66806        0.534679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64668185     iterations=    18 aa     0.403549        -2.29377        -2.00086    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98642307     iterations=    19 aa    -0.847222       -0.651293       -0.821193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50935452     iterations=    16 aa     -2.76859        0.430497        0.271021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64668185     iterations=     9 aa     -1.00838        -1.15833         1.19684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72210650     iterations=     8 aa     -1.09127       -0.472116         2.06041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40341464     iterations=     8 aa     -1.23360        -1.34489         2.06026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58538046     iterations=     4 aa     -2.01251        -1.35707        -1.39539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72210650     iterations=    14 aa    -0.465149        -2.38337        -1.09323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50935452     iterations=    17 aa     -2.20124         1.66970        0.180427E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17039987     iterations=    12 aa     0.729097E-04    -1.05131        -1.49086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98642307     iterations=    17 aa     0.642524         2.01167        0.183724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98642307     iterations=    17 aa     -1.21319       -0.114006        -1.81752    
guidesymopt> BEST orientation guidesym value     -21.17039987     for aa     0.7290970592E-04    -1.051308615        -1.490855516     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0494280     RMS=    0.7651912155E-02
guidesymcheck> mean and sd:         0.4384174393        0.3842159048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8063059766        1.8063059766       -3.5567896124
guidesymcheck> mean and sd:         0.4252306693        0.3272100915 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43970 E=    -119.589388740538     steps=  101 RMS= 0.66032E-02 Markov E=    -121.049427981405     t=     2663.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43971 E=    -120.185964334749     steps=  114 RMS= 0.77192E-02 Markov E=    -121.049427981405     t=     2663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43972 E=    -121.483539604112     steps=   83 RMS= 0.69538E-02 Markov E=    -121.049427981405     t=     2663.4
guidesymopt> initial guidesym value for identity orientation=    -20.25096816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43451062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45975995     iterations=     8 aa     0.460420         2.12089        0.866625    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01077132     iterations=     9 aa     -2.60422        0.781198       -0.870803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40110184     iterations=    11 aa    -0.506753       -0.367863       -0.132000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21115824     iterations=    10 aa      1.14098         2.18792         1.02768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64502828     iterations=    13 aa     -1.77238        0.704298        0.145873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87700038     iterations=    13 aa     -2.09395         1.79046         1.33702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36415761     iterations=    14 aa     0.880995        0.127574       -0.350272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32470554     iterations=    12 aa     0.388245       -0.125581E-01    0.249994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80792181     iterations=    13 aa      1.91622         1.78757         1.10754    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07591823     iterations=    14 aa     0.673033       -0.679194       -0.623030E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29301678     iterations=     9 aa      1.27562         1.25757        -2.24930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41606737     iterations=     9 aa     -3.25860       -0.128168       -0.129473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41358969     iterations=     7 aa    -0.323816         1.57523         1.91295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87700038     iterations=    20 aa    -0.686499         2.32223        0.927492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29301678     iterations=    12 aa    -0.971195E-01     1.38542       -0.907813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29301678     iterations=    11 aa     0.163588         1.42803        -1.21131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01077132     iterations=     8 aa     -2.51979       -0.408380       -0.566427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64502828     iterations=    12 aa    -0.685702        -1.60734        -2.44700    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07591823     iterations=     9 aa     0.522747         2.37784        -1.08198    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32588188     iterations=     8 aa     -2.69449        0.610820         1.00471    
guidesymopt> BEST orientation guidesym value     -21.07591823     for aa     0.5227467512         2.377842684        -1.081982274     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4835396     RMS=    0.6953814098E-02
guidesymcheck> mean and sd:         0.4251877069        0.3073035192 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4578940298        0.3695038104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43973 E=    -119.006802937477     steps=   90 RMS= 0.76293E-02 Markov E=    -121.483539604112     t=     2663.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43974 E=    -119.966406336756     steps=  104 RMS= 0.75589E-02 Markov E=    -121.483539604112     t=     2663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43975 E=    -120.837542062258     steps=  115 RMS= 0.73873E-02 Markov E=    -121.483539604112     t=     2663.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43976 E=    -121.484692955622     steps=   56 RMS= 0.66246E-02 Markov E=    -121.483539604112     t=     2663.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43977 E=    -120.501186155605     steps=   57 RMS= 0.78413E-02 Markov E=    -121.484692955622     t=     2663.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43978 E=    -120.759957487044     steps=   64 RMS= 0.55733E-02 Markov E=    -121.484692955622     t=     2663.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43979 E=    -119.470544409864     steps=   77 RMS= 0.68415E-02 Markov E=    -121.484692955622     t=     2663.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43980 E=    -121.489104707343     steps=   72 RMS= 0.79449E-02 Markov E=    -121.484692955622     t=     2663.8
guidesymopt> initial guidesym value for identity orientation=    -20.28245196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41137307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31310994     iterations=    15 aa     -2.40316       -0.127311E-01    -1.37300    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44230548     iterations=     9 aa     -1.41479        0.383444       -0.735516    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06325825     iterations=    12 aa     -1.30362         1.74629       -0.181700    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66161640     iterations=    14 aa      1.10177       -0.549341        0.123148E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87799296     iterations=    11 aa    -0.683257       -0.967919         2.57488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47508779     iterations=    15 aa     0.113126         2.86120       -0.413153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02932071     iterations=     9 aa     -2.48287       -0.534928       -0.522156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30668037     iterations=     6 aa      2.82284        0.499697        -1.09198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35679966     iterations=    16 aa     0.838186        -1.38991         1.29785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47508779     iterations=    14 aa    -0.677954         2.72503       -0.289943    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06325825     iterations=    19 aa      1.08451        0.973777E-01     1.56925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24115335     iterations=     6 aa     -1.39919       -0.570346        -2.29320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47508779     iterations=    25 aa     0.494579E-01   -0.407439        -1.36608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29662486     iterations=     7 aa      1.22299        -1.34304        0.183696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86479889     iterations=    10 aa      2.39946        0.184836       -0.900309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86479889     iterations=    10 aa     -1.31649         2.18169         1.14323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38303127     iterations=     9 aa     0.902659       -0.162848E-01   -0.661397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02932071     iterations=    10 aa     0.579863        0.368548       -0.513398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87799296     iterations=    15 aa    -0.341319        0.867690        -1.40142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87799296     iterations=     7 aa    -0.812373        0.263489        0.248241    
guidesymopt> BEST orientation guidesym value     -21.06325825     for aa      1.084505191        0.9737772110E-01     1.569254754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4891047     RMS=    0.7944933668E-02
guidesymcheck> mean and sd:         0.4657200498        0.3758588896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6290040471        1.6290040471       -3.3233008062
guidesymcheck> mean and sd:         0.4245043908        0.2957755118 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43981 E=    -118.993837638395     steps=   68 RMS= 0.64558E-02 Markov E=    -121.489104707343     t=     2663.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43982 E=    -121.483404523449     steps=   92 RMS= 0.72783E-02 Markov E=    -121.489104707343     t=     2664.0
guidesymopt> initial guidesym value for identity orientation=    -20.27039320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43018618    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87866705     iterations=    16 aa     -1.24636         2.20481         1.11860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43018618     iterations=    10 aa    -0.122189       -0.166455       -0.680611E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41665358     iterations=     7 aa    -0.700761        0.205858        -1.86318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30080269     iterations=     8 aa      1.47590       -0.954071        -1.48616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37131093     iterations=    12 aa    -0.404103        -1.66612       -0.690932    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07654102     iterations=    10 aa     -1.92745         1.05222        0.296287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37131093     iterations=    10 aa     0.835769         1.36896        -1.22944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42670204     iterations=     8 aa      1.40988       -0.611288        -1.69864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42670204     iterations=     8 aa     -1.21927        -1.37697        0.327719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30071092     iterations=     6 aa     -1.69258       -0.861377        -1.47248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02497030     iterations=     9 aa     0.812405       -0.392155        -2.43969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87866705     iterations=    18 aa    -0.720839         2.31902        0.942369    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07654102     iterations=    11 aa      1.07726        0.113897         1.58399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37131093     iterations=    17 aa      2.12151       -0.209253E-01     1.87525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41466943     iterations=     8 aa     -1.15771        0.410405         1.74145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32047043     iterations=    12 aa     -2.79828        0.335249         1.05513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30071092     iterations=    12 aa      2.02805        0.176679E-01    -2.20032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87866705     iterations=    11 aa    -0.225626         2.33947        0.751634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41665358     iterations=     8 aa      2.38929        0.858473       -0.271025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87866705     iterations=    18 aa     -1.01284         2.26762         1.04370    
guidesymopt> BEST orientation guidesym value     -21.07654102     for aa     -1.927452411         1.052217434        0.2962873848     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4834045     RMS=    0.7278305807E-02
guidesymcheck> mean and sd:         0.4232944583        0.3018041228 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4611473442        0.3730676773 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43983 E=    -120.674344376711     steps=   74 RMS= 0.74407E-02 Markov E=    -121.483404523449     t=     2664.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43984 E=    -120.490455794037     steps=  140 RMS= 0.77362E-02 Markov E=    -121.483404523449     t=     2664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43985 E=    -121.490416339859     steps=   63 RMS= 0.68781E-02 Markov E=    -121.483404523449     t=     2664.2
guidesymopt> initial guidesym value for identity orientation=    -20.25496790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43610837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01770143     iterations=    15 aa     0.753365        0.374540E-01    -1.51297    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01770143     iterations=    16 aa     -1.39552        -2.03100        0.112401    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05551655     iterations=    15 aa     -2.08596        0.778535        0.444563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82789695     iterations=    16 aa     0.450779        -2.44437       -0.911536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85402603     iterations=    14 aa     0.618700E-02   -0.967833         1.16284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01770143     iterations=    11 aa    -0.285748        0.777691         2.06710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01770143     iterations=    13 aa     0.324877        0.605314        0.458502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47294358     iterations=    12 aa      1.51495         2.59916       -0.550944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47294358     iterations=     5 aa     0.423250        0.712072E-01     1.81858    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39582861     iterations=    13 aa     0.374351       -0.770007         2.56379    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05551655     iterations=    14 aa     -2.32363       -0.879999         1.15006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85402603     iterations=    16 aa      2.40767        0.150013       -0.914187    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05551655     iterations=    13 aa     -1.85001         1.18753        0.207985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47251578     iterations=     7 aa    -0.486265       -0.419036E-01    0.993157    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05551655     iterations=    12 aa     -2.33571       -0.787071         1.11949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63483367     iterations=    17 aa      1.28579        0.677704E-01    0.923520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85402603     iterations=    16 aa    -0.946765       -0.253957        -1.27300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39381017     iterations=    10 aa    -0.476511         1.59343         2.04616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31466341     iterations=     7 aa    -0.848265       -0.384938        -2.29339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43610837     iterations=    11 aa     0.387928E-01   -0.234308         1.56256    
guidesymopt> BEST orientation guidesym value     -21.05551655     for aa     -2.085963146        0.7785353987        0.4445625641     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4904163     RMS=    0.6878138035E-02
guidesymcheck> mean and sd:         0.4288437873        0.3074234887 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583892357        0.3628423662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43986 E=    -120.030439059363     steps=   59 RMS= 0.69349E-02 Markov E=    -121.490416339859     t=     2664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43987 E=    -121.128928464660     steps=   66 RMS= 0.57041E-02 Markov E=    -121.490416339859     t=     2664.3
guidesymopt> initial guidesym value for identity orientation=    -20.22732982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08334573    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08334573     iterations=    11 aa      1.03905         1.15793         2.85483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35613751     iterations=     6 aa     -2.67638        0.836923       -0.958450E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78210095     iterations=    13 aa    -0.967046       -0.573564E-01     1.18420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46326214     iterations=     7 aa     -2.06839       -0.481167         2.29649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50389310     iterations=    11 aa      1.61688         2.53888       -0.522248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78210095     iterations=    17 aa    -0.933982        0.104835        0.868967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43876468     iterations=     8 aa     0.128121        -3.03823       -0.192615    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22801407     iterations=    10 aa     0.477554        0.482472       -0.957575E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56898191     iterations=     9 aa    -0.129365       -0.183447       -0.852131E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08334573     iterations=    14 aa     -1.90551         1.02897        0.346524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78210095     iterations=    27 aa    -0.928534       -0.695618         2.23535    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43876468     iterations=    12 aa    -0.103450E-03    0.185626        -1.93498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41021327     iterations=     7 aa      1.09134       -0.661131       -0.779379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78210095     iterations=    27 aa    -0.871643        0.287037        0.486556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34928765     iterations=     9 aa      1.01109       -0.133220         2.62144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78210095     iterations=    16 aa      1.61893        -1.54994       -0.199913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43876468     iterations=     6 aa    -0.344700        -3.04073       -0.213915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56898191     iterations=     8 aa    -0.200183         2.94817        0.198627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08334573     iterations=    19 aa    -0.876602         1.99075       -0.419275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71227557     iterations=     7 aa     -1.12544        0.298549        -2.22279    
guidesymopt> BEST orientation guidesym value     -21.22801407     for aa     0.4775535439        0.4824715120       -0.9575748185E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1289285     RMS=    0.5704081613E-02
guidesymcheck> mean and sd:         0.4040643705        0.3770999992 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5942225647        1.5942225647       -3.5890913099
guidesymcheck> mean and sd:         0.4723604746        0.5106578423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.6869699306        3.1495852775       -3.7801228658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43988 E=    -120.342145630946     steps=   90 RMS= 0.69133E-02 Markov E=    -121.128928464660     t=     2664.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43989 E=    -120.792309102488     steps=   56 RMS= 0.78785E-02 Markov E=    -121.128928464660     t=     2664.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43990 E=    -119.237854255222     steps=   61 RMS= 0.79779E-02 Markov E=    -121.128928464660     t=     2664.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43991 E=    -121.042754023408     steps=   56 RMS= 0.65791E-02 Markov E=    -121.128928464660     t=     2664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43992 E=    -121.128803056832     steps=   60 RMS= 0.77032E-02 Markov E=    -121.128928464660     t=     2664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43993 E=    -120.417287175718     steps=  114 RMS= 0.42186E-02 Markov E=    -121.128803056832     t=     2664.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43994 E=    -120.526257682292     steps=   78 RMS= 0.59422E-02 Markov E=    -121.128803056832     t=     2664.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43995 E=    -120.109422728258     steps=   76 RMS= 0.74008E-02 Markov E=    -121.128803056832     t=     2664.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43996 E=    -120.553644259409     steps=   79 RMS= 0.54730E-02 Markov E=    -121.128803056832     t=     2664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43997 E=    -119.417818023192     steps=   98 RMS= 0.56588E-02 Markov E=    -121.128803056832     t=     2664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43998 E=    -120.299642530851     steps=  120 RMS= 0.72067E-02 Markov E=    -121.128803056832     t=     2664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      43999 E=    -121.128839575940     steps=   54 RMS= 0.49220E-02 Markov E=    -121.128803056832     t=     2664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44000 E=    -120.512964929778     steps=   99 RMS= 0.53547E-02 Markov E=    -121.128839575940     t=     2664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44001 E=    -120.399299678677     steps=   77 RMS= 0.61182E-02 Markov E=    -121.128839575940     t=     2664.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44002 E=    -121.132541344159     steps=   61 RMS= 0.51588E-02 Markov E=    -121.128839575940     t=     2665.0
guidesymopt> initial guidesym value for identity orientation=    -20.30133498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05839753    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05839753     iterations=    14 aa     0.388535       -0.962350       -0.726686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41994960     iterations=     9 aa     0.907989        -1.37176        0.533440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41994960     iterations=     6 aa     -1.68471        0.532063         1.58611    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05839753     iterations=     8 aa    -0.171529         2.23834       -0.807471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33195690     iterations=     8 aa    -0.798777E-01    -2.03903         1.30092    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05839753     iterations=    14 aa    -0.124322        -1.14110        -1.60999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38947953     iterations=     7 aa      1.21862        0.520966        0.863496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68297801     iterations=    10 aa    -0.793914        -1.63128        -2.55754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37308061     iterations=    17 aa     -2.05912        0.818519         1.98833    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20276050     iterations=    13 aa    -0.257039        0.797106         2.02850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68297801     iterations=    14 aa      1.26890        0.543412         1.47624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39614152     iterations=    11 aa     -1.13552        -1.45609         1.40636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68297801     iterations=    12 aa      1.28129        0.705460E-01    0.885603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26792030     iterations=    13 aa     -1.46382         1.09304        -1.53695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41994960     iterations=    12 aa    -0.797914         1.32060        0.487343    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20858235     iterations=     9 aa    -0.105885       -0.745045       -0.389165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24089564     iterations=    10 aa      1.23506        -1.32413        0.140572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50750388     iterations=     7 aa     -2.62564        0.904003        0.283731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83960386     iterations=    15 aa     -2.22983         1.71010         1.33982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42692457     iterations=    15 aa     0.965894       -0.815974        -2.08194    
guidesymopt> BEST orientation guidesym value     -21.20276050     for aa    -0.2570390116        0.7971058188         2.028500672     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1325413     RMS=    0.5158794670E-02
guidesymcheck> mean and sd:         0.4050791015        0.3774010892 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.5933832296        1.5933832296       -3.4065408264
      45        1.6429392983        1.6429392983       -3.8166892590
guidesymcheck> suggest replacing atom       45 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44003 E=     -119.4651587647 steps=   82 RMS= 0.57139E-02                               t=     2665.1
guidesymcheck> suggest replacing atom       25 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44004 E=     -120.1277392275 steps=  133 RMS= 0.52081E-02                               t=     2665.1
guidesymcheck> mean and sd:         0.4635959489        0.4898116929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.5769215529        3.0902527506       -2.7184710821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44005 E=    -118.521199780476     steps=  103 RMS= 0.61211E-02 Markov E=    -121.132541344159     t=     2665.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44006 E=    -121.448427521444     steps=   70 RMS= 0.65108E-02 Markov E=    -121.132541344159     t=     2665.2
guidesymopt> initial guidesym value for identity orientation=    -20.23664996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94358109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18250355     iterations=    12 aa    -0.281085        -1.11078         2.14014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29621979     iterations=     8 aa     -1.17000        -1.41096        0.407502    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11001998     iterations=    12 aa     -2.35577       -0.810982       -0.424464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69081095     iterations=    14 aa     -1.02563        -2.53522        -1.25526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30267784     iterations=    11 aa    -0.123349        -1.48430       -0.275801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25022370     iterations=    14 aa     -1.25068         1.01053        -1.42788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94358109     iterations=    14 aa    -0.800241         2.03224       -0.479687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36444587     iterations=    13 aa     0.929611        -1.94414        0.361588E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31384406     iterations=     7 aa    -0.280443        0.540039E-01    -2.10305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75117856     iterations=    19 aa     -1.04981        0.114220        -1.89971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36444587     iterations=     9 aa    -0.664488E-01    -2.19892       -0.509314    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11001998     iterations=    13 aa     0.603394        -2.57138        0.800019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94358109     iterations=    11 aa      1.14611        0.318912         1.89783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36444587     iterations=    32 aa     0.129377         1.02491       -0.988232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09931384     iterations=     5 aa    -0.519638       -0.687756        -1.41597    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11001998     iterations=    13 aa     -1.97703        -1.44762       -0.165427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94358109     iterations=     9 aa    -0.953464         1.94973       -0.389105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25022370     iterations=    12 aa    -0.913648         1.55099        -1.95378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21534364     iterations=     8 aa     -1.36827       -0.805936        0.246624    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11001998     iterations=    10 aa      1.99155        -2.12305         1.05749    
guidesymopt> BEST orientation guidesym value     -21.11001998     for aa     -2.355767138       -0.8109815787       -0.4244638724     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4484275     RMS=    0.6510762162E-02
guidesymcheck> mean and sd:         0.4850708649        0.5032182062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.6793526800        2.6793526800       -3.7972080700
guidesymcheck> mean and sd:         0.4316674313        0.4219429980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7609978763        3.1263573846       -3.7843562906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44007 E=    -121.448371262949     steps=   58 RMS= 0.55642E-02 Markov E=    -121.448427521444     t=     2665.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44008 E=    -120.789564170735     steps=   75 RMS= 0.65741E-02 Markov E=    -121.448371262949     t=     2665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44009 E=    -121.053094180112     steps=   87 RMS= 0.73988E-02 Markov E=    -121.448371262949     t=     2665.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44010 E=    -121.048373537633     steps=  138 RMS= 0.77196E-02 Markov E=    -121.448371262949     t=     2665.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44011 E=    -121.022840417538     steps=  140 RMS= 0.49706E-02 Markov E=    -121.448371262949     t=     2665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44012 E=    -120.791483989106     steps=   69 RMS= 0.75812E-02 Markov E=    -121.448371262949     t=     2665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44013 E=    -120.655497036242     steps=  118 RMS= 0.61663E-02 Markov E=    -121.448371262949     t=     2665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44014 E=    -119.475016848202     steps=  185 RMS= 0.74532E-02 Markov E=    -121.448371262949     t=     2665.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44015 E=    -118.976058511477     steps=   72 RMS= 0.71994E-02 Markov E=    -121.448371262949     t=     2665.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44016 E=    -120.419314803507     steps=  125 RMS= 0.43867E-02 Markov E=    -121.448371262949     t=     2665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44017 E=    -120.053872539406     steps=  157 RMS= 0.48549E-02 Markov E=    -121.448371262949     t=     2666.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44018 E=    -120.237016557701     steps=   99 RMS= 0.77161E-02 Markov E=    -121.448371262949     t=     2666.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44019 E=    -119.831631387634     steps=   75 RMS= 0.67321E-02 Markov E=    -121.448371262949     t=     2666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44020 E=    -121.008798287970     steps=   65 RMS= 0.71733E-02 Markov E=    -121.448371262949     t=     2666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44021 E=    -121.448172661986     steps=   66 RMS= 0.63856E-02 Markov E=    -121.448371262949     t=     2666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44022 E=    -120.616596365007     steps=   93 RMS= 0.70684E-02 Markov E=    -121.448172661986     t=     2666.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44023 E=    -121.448146109358     steps=   62 RMS= 0.69419E-02 Markov E=    -121.448172661986     t=     2666.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44024 E=    -120.707210888042     steps=   54 RMS= 0.54798E-02 Markov E=    -121.448146109358     t=     2666.3
guidesymopt> initial guidesym value for identity orientation=    -20.12936216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36447436    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29298081     iterations=     8 aa    -0.860014E-01    0.750799E-01    0.949348    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46953819     iterations=    11 aa     0.152953        -2.22110        -1.15727    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46953819     iterations=    16 aa      2.02578        0.972752         1.20199    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83557069     iterations=     8 aa      2.39486       -0.717519E-01   -0.914081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39931498     iterations=    10 aa     -1.00371        0.376997        0.762469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30916187     iterations=    10 aa     -1.35746         1.09222       -0.965638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39507326     iterations=     8 aa    -0.652536         2.01779         1.20296    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89682386     iterations=    11 aa     0.960793       -0.306998        0.868434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02597177     iterations=     8 aa     -2.70223       -0.864441        0.164667    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14599966     iterations=    14 aa     0.744088        0.958564E-01    -1.29201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89682386     iterations=    26 aa     -1.85583         1.14333        0.263600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55286282     iterations=    13 aa      1.13732        -2.06737       -0.564062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95986931     iterations=     7 aa      1.00292        -1.73693         1.58885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83557069     iterations=     8 aa      2.27302        -1.44953        -1.32213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36447436     iterations=     6 aa     0.923045E-01   -0.716009         2.14797    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14599966     iterations=    10 aa      1.71056        -2.28530         1.02276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55286282     iterations=    12 aa    -0.695583        -1.01898         2.71508    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14599966     iterations=    11 aa     0.204541        0.693431        0.920837    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14599966     iterations=    10 aa    -0.443048E-01    0.777502         1.57506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39068279     iterations=     9 aa    -0.565097       -0.187983         1.26185    
guidesymopt> BEST orientation guidesym value     -21.14599966     for aa    -0.4430482362E-01    0.7775021739         1.575055668     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7072109     RMS=    0.5479778487E-02
guidesymcheck> mean and sd:         0.4389502971        0.4454932785 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9724596442        1.9724596442       -3.5331987579
guidesymcheck> mean and sd:         0.4631498977        0.4833064333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.6019818653        3.1304506455       -3.7835340198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44025 E=    -118.961004301884     steps=  122 RMS= 0.78546E-02 Markov E=    -120.707210888042     t=     2666.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44026 E=    -118.930095888705     steps=  113 RMS= 0.79234E-02 Markov E=    -120.707210888042     t=     2666.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44027 E=    -120.210840211916     steps=   62 RMS= 0.55407E-02 Markov E=    -120.707210888042     t=     2666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44028 E=    -121.250772557298     steps=   62 RMS= 0.73762E-02 Markov E=    -120.707210888042     t=     2666.5
guidesymopt> initial guidesym value for identity orientation=    -20.18000088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02494442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70488717     iterations=     9 aa    -0.627788        -2.61664        -1.16383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74819522     iterations=    13 aa    -0.909076         2.31195         1.03273    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02494442     iterations=    17 aa     -1.20258         1.80133       -0.249707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31741457     iterations=    12 aa    -0.113874        0.658454E-01     1.14235    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74819522     iterations=    11 aa      1.95519         1.15640       -0.407506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74819522     iterations=    13 aa    -0.693550       -0.586783       -0.393428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59151030     iterations=    26 aa    -0.286299        -1.39119        0.758138    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21212883     iterations=    10 aa     -2.61240        0.558080       -0.811877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47788832     iterations=     8 aa      1.04125       -0.598244       -0.111336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18523817     iterations=    12 aa      1.80215         2.74667       -0.670842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02494442     iterations=    10 aa    -0.483312        -1.14881        -2.16394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74819522     iterations=    24 aa     0.914914         2.05796        0.258172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70488717     iterations=    21 aa    -0.786001        0.306131        0.231884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74819522     iterations=    17 aa      2.41102        -1.15948        -1.26761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74819522     iterations=    22 aa    -0.308961       -0.862518        0.582982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02494442     iterations=    11 aa     -2.11407        -1.58078         1.39997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47537418     iterations=    11 aa    -0.585674       -0.194323       -0.624611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34986135     iterations=     9 aa      1.19842        -1.39048        -2.31773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29906334     iterations=    11 aa     -1.73665       -0.693217        -1.94583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23415579     iterations=     9 aa      1.64939       -0.646230       -0.864785    
guidesymopt> BEST orientation guidesym value     -21.21212883     for aa     -2.612397706        0.5580799439       -0.8118768548     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2507726     RMS=    0.7376235822E-02
guidesymcheck> mean and sd:         0.4607996525        0.4952148036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.6559916843        2.6559916843       -3.7743791218
guidesymcheck> mean and sd:         0.4115968651        0.4185436288 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.7515936532        2.9423859764       -3.4505541735
      45        1.7905878170        3.2765875930       -3.7701230450
guidesymcheck> suggest replacing atom       45 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44029 E=     -119.3683670626 steps=   74 RMS= 0.53902E-02                               t=     2666.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44030 E=     -119.8078576445 steps=   68 RMS= 0.73681E-02                               t=     2666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44031 E=    -119.322267677342     steps=   76 RMS= 0.41139E-02 Markov E=    -121.250772557298     t=     2666.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44032 E=    -119.989783044982     steps=  192 RMS= 0.70635E-02 Markov E=    -121.250772557298     t=     2666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44033 E=    -121.250880056369     steps=   66 RMS= 0.72023E-02 Markov E=    -121.250772557298     t=     2666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44034 E=    -119.584622135090     steps=  140 RMS= 0.65315E-02 Markov E=    -121.250880056369     t=     2666.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44035 E=    -120.520337990474     steps=   89 RMS= 0.66200E-02 Markov E=    -121.250880056369     t=     2666.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44036 E=    -120.165163889394     steps=   67 RMS= 0.77700E-02 Markov E=    -121.250880056369     t=     2667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44037 E=    -120.412739561606     steps=   98 RMS= 0.61736E-02 Markov E=    -121.250880056369     t=     2667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44038 E=    -121.088233675512     steps=   77 RMS= 0.61993E-02 Markov E=    -121.250880056369     t=     2667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44039 E=    -119.584129273058     steps=   65 RMS= 0.79632E-02 Markov E=    -121.250880056369     t=     2667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44040 E=    -118.415071416836     steps=  107 RMS= 0.69230E-02 Markov E=    -121.250880056369     t=     2667.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44041 E=    -121.251899675061     steps=   55 RMS= 0.65388E-02 Markov E=    -121.250880056369     t=     2667.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44042 E=    -121.250954941693     steps=   84 RMS= 0.76841E-02 Markov E=    -121.251899675061     t=     2667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44043 E=    -119.972950609323     steps=  131 RMS= 0.67893E-02 Markov E=    -121.250954941693     t=     2667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44044 E=    -120.246384132615     steps=  125 RMS= 0.66456E-02 Markov E=    -121.250954941693     t=     2667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44045 E=    -120.200855442692     steps=  110 RMS= 0.73455E-02 Markov E=    -121.250954941693     t=     2667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44046 E=    -119.184746976610     steps=  106 RMS= 0.61680E-02 Markov E=    -121.250954941693     t=     2667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44047 E=    -119.442792639020     steps=   79 RMS= 0.76590E-02 Markov E=    -121.250954941693     t=     2667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44048 E=    -120.316606815720     steps=   63 RMS= 0.74986E-02 Markov E=    -121.250954941693     t=     2667.6
guidesymopt> initial guidesym value for identity orientation=    -20.23445597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06907425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14181179     iterations=    11 aa     -2.15202       -0.274762        -1.42755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51239833     iterations=    14 aa     -1.18305        -2.31474        -1.64374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32499004     iterations=     8 aa      1.38643         1.10704       -0.960708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64656999     iterations=    11 aa      1.56068        0.864792       -0.574955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38207618     iterations=    14 aa     0.480689       -0.578796E-01     1.48649    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80368357     iterations=    13 aa    -0.987251       -0.133448        -1.28817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22507512     iterations=     7 aa     -1.26232         1.14875        0.647901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68252459     iterations=     8 aa      1.10902         2.71663         1.32590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30237391     iterations=    10 aa      1.09507         1.35055        -2.18786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46533506     iterations=     6 aa     0.875360        -1.48972        -1.57041    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06907425     iterations=    11 aa    -0.350324        -1.19630        -1.91263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52914812     iterations=    11 aa     -1.19010       -0.323149         1.88738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36334310     iterations=     7 aa     -1.09806        -2.11407        0.792570    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56102285     iterations=    12 aa     -1.41230         1.34213       -0.377658    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25309614     iterations=    32 aa      1.66125        -2.29997        0.991647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80368357     iterations=    12 aa     -2.54470         1.54595         1.45155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64656999     iterations=    17 aa    -0.624546        -1.25469        0.345059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06907425     iterations=    10 aa      1.17188        0.791470         2.42719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32499004     iterations=     8 aa      1.54405       -0.989416         1.93869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80276665     iterations=    33 aa      2.04214         1.02224       -0.452190    
guidesymopt> BEST orientation guidesym value     -21.25309614     for aa      1.661253506        -2.299969572        0.9916471259     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3166068     RMS=    0.7498593302E-02
guidesymcheck> mean and sd:         0.4665768277        0.4985205991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.6675625658        2.6675625658       -3.7711697863
guidesymcheck> mean and sd:         0.4140971625        0.4169898867 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7515037683        3.1558906329       -3.7639474687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44049 E=    -120.286584866054     steps=  165 RMS= 0.61880E-02 Markov E=    -120.316606815720     t=     2667.8
guidesymopt> initial guidesym value for identity orientation=    -20.34420460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05883631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39834041     iterations=    12 aa      1.48644        0.747108        -2.23880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99044344     iterations=    16 aa     -2.26657        0.295111        0.675687    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05883631     iterations=     9 aa     -2.60929        0.105733E-02   -0.659789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99044344     iterations=    13 aa      1.07383        0.298387         1.86172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65360129     iterations=    14 aa     -2.54059        -1.64366        -1.52796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73481221     iterations=    14 aa      1.35748         1.15676       -0.377145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99044344     iterations=     9 aa     -1.76138        -2.26864         1.45862    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05883631     iterations=    15 aa     0.375109        0.553773        0.300958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01422832     iterations=    13 aa    -0.550550       -0.701071       -0.102435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27168577     iterations=    11 aa    -0.256881E-01     1.39344        0.259492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37377600     iterations=     8 aa    -0.264187         1.50235        -2.09677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65360129     iterations=    13 aa      1.87572        -1.11945        0.214435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47347522     iterations=     8 aa     0.277063         1.66606        -2.20583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73481221     iterations=    10 aa      1.67098        0.759010       -0.773953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84264559     iterations=    12 aa     -2.54723        -1.82669        -1.01645    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01422832     iterations=    10 aa      2.39119        -1.40984        -1.32146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01422832     iterations=     9 aa    -0.466760       -0.759527        0.111523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99044344     iterations=    13 aa      1.04791        0.728623         2.44575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01422832     iterations=    10 aa     -1.09300        0.912502        -2.97110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01422832     iterations=     9 aa     -1.39363         2.16402         1.13779    
guidesymopt> BEST orientation guidesym value     -21.05883631     for aa     -2.541680967         1.132897211       -0.9101294439     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2865849     RMS=    0.6187967787E-02
guidesymcheck> mean and sd:         0.4719745658        0.5401797984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.9494112068        2.9494112068       -3.7686838312
guidesymcheck> mean and sd:         0.4211420578        0.4271569551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.3955242920        4.0349715295       -3.3014251371
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44050 E=    -120.368602023161     steps=   83 RMS= 0.60220E-02 Markov E=    -120.286584866054     t=     2667.9
guidesymopt> initial guidesym value for identity orientation=    -20.41354406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40139256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56313307     iterations=     8 aa      1.80078       -0.331628        0.296965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63536789     iterations=     8 aa      2.07906        0.765691E-01     1.96376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65014294     iterations=    11 aa     0.333178         1.07302       -0.539497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47569173     iterations=    10 aa     0.513189E-01    -1.22144         2.64721    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62581139     iterations=    12 aa    -0.333647        -2.48063         1.07406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37462284     iterations=     6 aa      1.17941       -0.953752        0.722094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.30916880     iterations=    12 aa    -0.442354       -0.774823        0.269772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50808114     iterations=    12 aa    -0.118918       -0.155603       -0.442052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10144829     iterations=    14 aa     0.775145        -2.41729       -0.468197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84013502     iterations=    13 aa      1.39514        -1.67830       -0.149271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89330699     iterations=    24 aa     0.269404        -1.36323        -1.47303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84013502     iterations=    16 aa      1.25640        -1.79235       -0.242242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77145595     iterations=    11 aa     -1.60011        -2.24685        -1.63043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10144829     iterations=    11 aa    -0.111180        0.716314        -1.38031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24804882     iterations=    11 aa      1.67452         2.11041        -1.41756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50808114     iterations=    17 aa     0.866846E-01   -0.201022         1.67008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65014294     iterations=    15 aa     -1.56744        0.146014         2.53349    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40139256     iterations=    15 aa     0.166966        0.696014         1.03776    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.40139256     iterations=    15 aa     -2.45238       -0.588267       -0.475015    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40139256     iterations=     8 aa    -0.535891        -2.46509        0.477575    
guidesymopt> BEST orientation guidesym value     -21.40139256     for aa     -2.316808814       -0.9226240502       -0.3574703474     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3686020     RMS=    0.6022044114E-02
guidesymcheck> mean and sd:         0.4390660312        0.5105158214 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.7849729109        2.7849729109       -3.7765160426
guidesymcheck> mean and sd:         0.4103005995        0.4539815107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.4069875434        3.7377841758       -3.5913202038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44051 E=    -120.424863302308     steps=   82 RMS= 0.79432E-02 Markov E=    -120.368602023161     t=     2668.0
guidesymopt> initial guidesym value for identity orientation=    -20.26810537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57911186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60289749     iterations=     7 aa     0.894123         1.14209         1.34841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93312770     iterations=    13 aa     -1.18790       -0.355676         1.56264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93312770     iterations=    10 aa     -1.08626        0.269867        0.621595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46585563     iterations=    12 aa     -1.18337        -1.59400       -0.307108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87169887     iterations=    10 aa     0.262500        -2.39914       -0.866561    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93312770     iterations=    16 aa     -1.15134       -0.697991         1.99379    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93312770     iterations=     8 aa    -0.926949E-02     1.27399        -1.71991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57911186     iterations=    11 aa      1.87103         2.18614        0.707884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92832999     iterations=    12 aa      2.36316        0.262439       -0.823904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39666138     iterations=     8 aa     0.349175       -0.405650       -0.155899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87169887     iterations=    14 aa    -0.536318        0.731256       -0.607732    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56556509     iterations=    12 aa    -0.511054         2.04249        -1.84979    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40842035     iterations=     7 aa     -1.73529        -1.72611       -0.183510E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92288089     iterations=    11 aa      1.83675         1.71033        -1.52791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92288089     iterations=    10 aa    -0.107603        -1.17956        -1.15089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92288089     iterations=    17 aa      1.06817       -0.481762         1.05249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02520151     iterations=    17 aa    -0.954261        -3.10736         1.47921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46585563     iterations=     8 aa    -0.851706         1.10063         1.83587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47634979     iterations=     9 aa     0.890307E-01     1.58310        0.177141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87169887     iterations=    10 aa    -0.270900        0.919346        -1.24883    
guidesymopt> BEST orientation guidesym value     -21.40842035     for aa     -1.735286708        -1.726110896       -0.1835102724E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4248633     RMS=    0.7943235140E-02
guidesymcheck> mean and sd:         0.4313758400        0.4402905527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.3152840980        2.3152840980       -3.8405754062
guidesymcheck> mean and sd:         0.4368333017        0.5091633654 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        2.2455941385        3.3307239080       -3.3674421852
      39        2.6394747744        4.9547588724       -3.8405754062
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44052 E=     -119.3240222187 steps=   60 RMS= 0.71506E-02                               t=     2668.0
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44053 E=     -119.1034694815 steps=   46 RMS= 0.57063E-02                               t=     2668.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44054 E=    -119.240956653278     steps=   76 RMS= 0.77316E-02 Markov E=    -120.424863302308     t=     2668.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44055 E=    -119.230733020164     steps=   68 RMS= 0.63779E-02 Markov E=    -120.424863302308     t=     2668.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44056 E=    -120.373327693004     steps=  116 RMS= 0.73478E-02 Markov E=    -120.424863302308     t=     2668.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44057 E=    -119.243737541991     steps=  130 RMS= 0.72065E-02 Markov E=    -120.424863302308     t=     2668.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44058 E=    -120.590209192376     steps=   79 RMS= 0.67023E-02 Markov E=    -120.424863302308     t=     2668.3
guidesymopt> initial guidesym value for identity orientation=    -20.31179187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69856319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98283971     iterations=    10 aa     -1.13015       -0.977641        -2.91346    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78746882     iterations=    11 aa     -1.50027         1.20366       -0.265125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55805731     iterations=     8 aa    -0.146286        0.267324E-01     1.78992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59275525     iterations=     8 aa     0.262546E-02   -0.568137        -1.55616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62447383     iterations=    20 aa     -2.13814       -0.879512        -1.80113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70202686     iterations=     9 aa     0.509964         1.02796        -1.72025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76724610     iterations=    18 aa      1.29003       -0.298979E-01   -0.271344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48426290     iterations=    14 aa     0.522258         1.18531       -0.575608E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98283971     iterations=    23 aa     0.748848       -0.581035        0.227707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40107246     iterations=    10 aa    -0.902508         1.56116         2.36138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70202686     iterations=    13 aa    -0.712530        -2.18496       -0.898297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62447383     iterations=    11 aa     -1.37345        0.638241         1.51965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59690690     iterations=    14 aa      1.00340        -2.83765        0.362137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85946655     iterations=     8 aa    -0.553283       -0.708809       -0.140945E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98283971     iterations=     7 aa     -1.11512         1.90932       -0.289792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53878252     iterations=     8 aa    -0.381155        -1.05142         1.86879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59442105     iterations=    11 aa    -0.415800        0.672154        -2.83249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62447383     iterations=    20 aa     0.615518        -1.69941        0.182045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48426290     iterations=    15 aa    -0.957081        -1.58611       -0.225325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40107246     iterations=     7 aa      1.14612        -2.09107         1.79530    
guidesymopt> BEST orientation guidesym value     -20.98283971     for aa     -1.130146215       -0.9776407916        -2.913456205     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5902092     RMS=    0.6702347640E-02
guidesymcheck> mean and sd:         0.4639605583        0.3089256305 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4271920352        0.2496436710 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44059 E=    -120.295439563393     steps=  147 RMS= 0.40540E-02 Markov E=    -120.590209192376     t=     2668.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44060 E=    -119.468065335436     steps=  108 RMS= 0.65679E-02 Markov E=    -120.590209192376     t=     2668.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44061 E=    -118.510244338204     steps=   94 RMS= 0.72873E-02 Markov E=    -120.590209192376     t=     2668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44062 E=    -119.140942958221     steps=   92 RMS= 0.56252E-02 Markov E=    -120.590209192376     t=     2668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44063 E=    -120.587457058802     steps=   82 RMS= 0.55998E-02 Markov E=    -120.590209192376     t=     2668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44064 E=    -119.712993552469     steps=   66 RMS= 0.73445E-02 Markov E=    -120.587457058802     t=     2668.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44065 E=    -120.587894334029     steps=   56 RMS= 0.50407E-02 Markov E=    -120.587457058802     t=     2668.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44066 E=    -119.438562999578     steps=  143 RMS= 0.52689E-02 Markov E=    -120.587894334029     t=     2668.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44067 E=    -120.823392717258     steps=  136 RMS= 0.78275E-02 Markov E=    -120.587894334029     t=     2668.9
guidesymopt> initial guidesym value for identity orientation=    -20.57773717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66802640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52992893     iterations=    10 aa    -0.560656        -1.33149        0.518795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54235977     iterations=    15 aa      1.48413        -1.28430       -0.276380E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61882331     iterations=     8 aa    -0.398393       -0.552390        0.664203    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84550284     iterations=    15 aa     0.148990        -1.05382       -0.765927    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58767877     iterations=    12 aa     -1.60227        -2.77729        0.663436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66226295     iterations=     7 aa    -0.563482         1.55116        0.280074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26257171     iterations=    11 aa     -1.22945       -0.543819        -2.15507    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84550284     iterations=    12 aa      1.26182        0.163207         2.02714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52992893     iterations=    10 aa     -1.31060       -0.638616       -0.663224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81995146     iterations=    11 aa     0.322587       -0.972962       -0.710796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54457031     iterations=    16 aa     -1.43893         1.28321       -0.288695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66802640     iterations=    15 aa    -0.514252        0.373973        0.366435    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94709980     iterations=    18 aa     0.281786        0.635135        0.564171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51917635     iterations=     8 aa     0.113146         1.35970       -0.414593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54457031     iterations=    17 aa      1.16955         1.00376         2.06350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45041641     iterations=     6 aa    -0.563509        0.645787        -2.06045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58767877     iterations=    11 aa     0.821907         2.74959       -0.532868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54457031     iterations=     6 aa     0.902247         1.54801         2.55183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69896308     iterations=     8 aa    -0.757977        -2.95325        0.191632E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68132046     iterations=     7 aa    -0.424796         2.38046         1.14588    
guidesymopt> BEST orientation guidesym value     -20.94709980     for aa     0.2817859540        0.6351354115        0.5641705464     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8233927     RMS=    0.7827476628E-02
guidesymcheck> mean and sd:         0.4586512749        0.3558500960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5281010450        1.5281010450       -3.2465002524
guidesymcheck> mean and sd:         0.4957012615        0.4090226691 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44068 E=    -120.763342411159     steps=  152 RMS= 0.70932E-02 Markov E=    -120.823392717258     t=     2669.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44069 E=    -120.259728990712     steps=  100 RMS= 0.69602E-02 Markov E=    -120.823392717258     t=     2669.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44070 E=    -120.527449913960     steps=  126 RMS= 0.57355E-02 Markov E=    -120.823392717258     t=     2669.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44071 E=    -119.260907478183     steps=  104 RMS= 0.55692E-02 Markov E=    -120.823392717258     t=     2669.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44072 E=    -120.734384946510     steps=   63 RMS= 0.56005E-02 Markov E=    -120.823392717258     t=     2669.2
guidesymopt> initial guidesym value for identity orientation=    -20.33434194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88836723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62400971     iterations=    25 aa     -2.02053        -1.74355        -1.35567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72370690     iterations=    11 aa      1.76929         1.69133         1.07294    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51458863     iterations=     8 aa      1.10974         1.03244         2.06774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39864141     iterations=    12 aa    -0.575361         1.34985        0.835286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72370690     iterations=     8 aa      1.20711        -1.99146       -0.813924    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04094721     iterations=    12 aa     0.101545        -2.55001        0.649325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58996506     iterations=    11 aa     -1.74430       -0.696188        0.161756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51385232     iterations=    17 aa    -0.196182        -1.83900       -0.351084    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04094721     iterations=     8 aa     0.588804        0.405682       -0.474735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88836723     iterations=     7 aa    -0.850919         2.12602       -0.502653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50937258     iterations=     8 aa     0.556760E-01    0.809451E-01    0.116253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85563308     iterations=    11 aa    -0.979551       -0.701289         2.25633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39643618     iterations=     7 aa     -1.60989        0.638309        0.210043E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85563308     iterations=    29 aa      1.06512        -1.98511       -0.502590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26764159     iterations=    11 aa     -2.19315         1.48286       -0.315155    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04094721     iterations=    13 aa    -0.643017E-03    0.770696         1.37581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62400971     iterations=    10 aa     0.275107        -2.21484       -0.474619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75643120     iterations=    13 aa     -1.34007        0.709597        -2.66410    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04094721     iterations=    14 aa     0.647909        0.325738       -0.737593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50765988     iterations=     7 aa      1.67423        0.539788        0.196064    
guidesymopt> BEST orientation guidesym value     -21.04094721     for aa     0.5888039271        0.4056817731       -0.4747352808     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7343849     RMS=    0.5600540140E-02
guidesymcheck> mean and sd:         0.4559409638        0.3957508079 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9943681131        1.9943681131       -3.8207219831
guidesymcheck> mean and sd:         0.4685318491        0.4304175100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8691393407        2.8364809773       -3.7487180670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44073 E=    -120.384031607456     steps=  113 RMS= 0.51519E-02 Markov E=    -120.734384946510     t=     2669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44074 E=    -121.479674222697     steps=  106 RMS= 0.72783E-02 Markov E=    -120.734384946510     t=     2669.4
guidesymopt> initial guidesym value for identity orientation=    -20.36508092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90872525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69811226     iterations=     9 aa     0.566894        -2.70858        -1.36448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60498721     iterations=     9 aa      2.15057         1.70800         1.00224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82587159     iterations=    19 aa    -0.397085        0.576685       -0.912858E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60498721     iterations=    27 aa    -0.660410        0.320285        0.265250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85030368     iterations=    11 aa     -2.21411        -1.21603         1.44738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29424763     iterations=     9 aa      1.37958       -0.881380         1.51008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60498721     iterations=    31 aa    -0.548990        0.486989       -0.258141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89537066     iterations=    22 aa     0.975394         1.92750        0.151030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39153107     iterations=    21 aa     -1.41354         2.14372        0.665219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59314548     iterations=     7 aa     0.361551        0.539682E-01     1.85833    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94032691     iterations=    20 aa    -0.225143         2.36505         1.00911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69811226     iterations=     6 aa    -0.922080        0.657643E-01   -0.397418    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94032691     iterations=    11 aa      1.66234         1.39655       -0.351839E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89537066     iterations=     9 aa      1.49875         1.55912       -0.192453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27974880     iterations=     8 aa     -1.02167        0.786170         1.67382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41022939     iterations=     9 aa     0.370030        0.686718         2.80844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51890295     iterations=    11 aa     0.397851        -1.41945        0.897898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59314548     iterations=     8 aa     0.257169       -0.183820        0.335578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61119796     iterations=    16 aa     -1.29147        0.839236        -1.23867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53612043     iterations=    18 aa     0.821153E-01     1.24640        -2.48708    
guidesymopt> BEST orientation guidesym value     -20.94032691     for aa    -0.2251426967         2.365054627         1.009112155     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4796742     RMS=    0.7278305081E-02
guidesymcheck> mean and sd:         0.4783642360        0.3493513858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9794863060        1.9794863060       -3.6258894239
guidesymcheck> mean and sd:         0.4688353286        0.3428539204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9494724131        2.5118715220       -3.7755976627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44075 E=    -120.393033443973     steps=   77 RMS= 0.71305E-02 Markov E=    -121.479674222697     t=     2669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44076 E=    -120.604242633962     steps=   80 RMS= 0.64093E-02 Markov E=    -121.479674222697     t=     2669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44077 E=    -119.826334293497     steps=  119 RMS= 0.69105E-02 Markov E=    -121.479674222697     t=     2669.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44078 E=    -121.479946181864     steps=   49 RMS= 0.67520E-02 Markov E=    -121.479674222697     t=     2669.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44079 E=    -120.348028298664     steps=  128 RMS= 0.72513E-02 Markov E=    -121.479946181864     t=     2669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44080 E=    -120.441898496573     steps=   70 RMS= 0.71283E-02 Markov E=    -121.479946181864     t=     2669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44081 E=    -120.900587245378     steps=   72 RMS= 0.79118E-02 Markov E=    -121.479946181864     t=     2669.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44082 E=    -121.479325170262     steps=   54 RMS= 0.75892E-02 Markov E=    -121.479946181864     t=     2669.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44083 E=    -121.479495393303     steps=   58 RMS= 0.76356E-02 Markov E=    -121.479325170262     t=     2669.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44084 E=    -121.032344982084     steps=   87 RMS= 0.57808E-02 Markov E=    -121.479495393303     t=     2669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44085 E=    -121.479459031808     steps=   89 RMS= 0.71528E-02 Markov E=    -121.479495393303     t=     2669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44086 E=    -119.441934626398     steps=  116 RMS= 0.62038E-02 Markov E=    -121.479459031808     t=     2670.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44087 E=    -121.056333651759     steps=   71 RMS= 0.77652E-02 Markov E=    -121.479459031808     t=     2670.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44088 E=    -120.037318373249     steps=   97 RMS= 0.75971E-02 Markov E=    -121.479459031808     t=     2670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44089 E=    -120.861114151304     steps=   63 RMS= 0.60295E-02 Markov E=    -121.479459031808     t=     2670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44090 E=    -120.098697082397     steps=   83 RMS= 0.57845E-02 Markov E=    -121.479459031808     t=     2670.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44091 E=    -120.772438507812     steps=   88 RMS= 0.69414E-02 Markov E=    -121.479459031808     t=     2670.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44092 E=    -120.440333382641     steps=   63 RMS= 0.58521E-02 Markov E=    -121.479459031808     t=     2670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44093 E=    -120.554213238995     steps=  102 RMS= 0.78233E-02 Markov E=    -121.479459031808     t=     2670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44094 E=    -120.805630284695     steps=   97 RMS= 0.66080E-02 Markov E=    -121.479459031808     t=     2670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44095 E=    -121.037088928454     steps=   68 RMS= 0.79373E-02 Markov E=    -121.479459031808     t=     2670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44096 E=    -121.309111040606     steps=   72 RMS= 0.75343E-02 Markov E=    -121.479459031808     t=     2670.5
guidesymopt> initial guidesym value for identity orientation=    -20.47903223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07915176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78223511     iterations=     8 aa      2.87613       -0.962924       -0.328382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61294840     iterations=    12 aa      1.27317         1.08728         1.15210    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07915176     iterations=     5 aa     -2.39720       -0.660715        0.994809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82805623     iterations=    21 aa      1.24351        -2.45045        0.925446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91514426     iterations=     8 aa    -0.595545        0.452298        0.588436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82805623     iterations=    13 aa     -2.60560        0.132223       -0.727296    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17463870     iterations=    10 aa    -0.237943         2.14120       -0.754339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58959307     iterations=     8 aa    -0.302359       -0.485362        -2.04669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91570062     iterations=    12 aa     0.949536E-01    0.947318        -1.24692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61040502     iterations=    15 aa     -1.48000       -0.765709        -2.31542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92914030     iterations=     8 aa      1.18986         2.10087        0.950259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78223511     iterations=     9 aa     -1.04157         2.82883        0.311671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56018942     iterations=    10 aa     -2.13352       -0.494751E-01   -0.434014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50155600     iterations=    12 aa      1.30200        -1.42492         1.61270    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17463870     iterations=    11 aa     0.959224       -0.531379        0.592418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91514426     iterations=    14 aa     0.281297        0.806599        -1.79882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93357336     iterations=    10 aa      2.10029         1.60374         1.33520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07915176     iterations=    11 aa     0.986302        0.649406         2.41257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93357336     iterations=     9 aa     -1.05132       -0.680159         2.33742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78223511     iterations=     9 aa      2.87972        0.622665       -0.205469    
guidesymopt> BEST orientation guidesym value     -21.17463870     for aa    -0.2379430327         2.141203436       -0.7543385086     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3091110     RMS=    0.7534254484E-02
guidesymcheck> mean and sd:         0.4663669533        0.3626559273 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6266168031        1.6266168031       -3.7596567365
guidesymcheck> mean and sd:         0.4556784423        0.3481859202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5779887539        1.6014721436       -3.7004623370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44097 E=    -121.308944365325     steps=   68 RMS= 0.61216E-02 Markov E=    -121.309111040606     t=     2670.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44098 E=    -120.452602970294     steps=   68 RMS= 0.50287E-02 Markov E=    -121.308944365325     t=     2670.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44099 E=    -121.356277524620     steps=   81 RMS= 0.72816E-02 Markov E=    -121.308944365325     t=     2670.6
guidesymopt> initial guidesym value for identity orientation=    -20.59000185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22244368    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78571056     iterations=    20 aa    -0.334553E-01    -2.92611        -1.44884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46072102     iterations=    10 aa    -0.728295         1.09247       -0.110133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81884799     iterations=    13 aa     -1.26905         1.05028       -0.995020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54381431     iterations=     8 aa     -1.37156       -0.872283        -1.61053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06419930     iterations=    11 aa      1.04323        0.188682         1.59445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06418741     iterations=    11 aa      2.27011        0.148974       -0.780680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09494515     iterations=    14 aa    -0.268456        0.664779       -0.457197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09494515     iterations=    25 aa     0.445274        0.766445        -2.18020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02106504     iterations=    17 aa     0.924356        -2.36715         1.19743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09494515     iterations=    10 aa      2.47660       -0.561061        0.624893    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22244368     iterations=    15 aa     0.782984         2.20737        -1.27235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80388205     iterations=    16 aa     0.516979        -2.55355        0.724283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09494515     iterations=    15 aa      2.56530       -0.262862        0.716122    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02106504     iterations=    10 aa    -0.930680         1.04885         2.76853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46515670     iterations=     8 aa      2.49763        0.892808       -0.895685    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22244368     iterations=    12 aa      2.00168         1.81643        -1.64685    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22244368     iterations=     8 aa     -1.43168         1.46304        0.187078E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58298020     iterations=    10 aa    -0.115168       -0.541327         1.77191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48631772     iterations=     7 aa      1.73781       -0.532814         1.67973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06419930     iterations=    15 aa     -1.88764         1.14291        0.162545    
guidesymopt> BEST orientation guidesym value     -21.22244368     for aa     -1.431682484         1.463043403        0.1870778474E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3562775     RMS=    0.7281586692E-02
guidesymcheck> mean and sd:         0.4668280124        0.3616972416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6535406137        1.6535406137       -3.7161124542
guidesymcheck> mean and sd:         0.4385419168        0.3207707847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5824865518        1.5955887130       -3.7307604620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44100 E=    -121.060673185765     steps=   85 RMS= 0.62040E-02 Markov E=    -121.356277524620     t=     2670.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44101 E=    -119.918867887967     steps=  132 RMS= 0.74108E-02 Markov E=    -121.356277524620     t=     2670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44102 E=    -121.356462050328     steps=   97 RMS= 0.61875E-02 Markov E=    -121.356277524620     t=     2670.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44103 E=    -121.124454374179     steps=   78 RMS= 0.55083E-02 Markov E=    -121.356462050328     t=     2670.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44104 E=    -118.885897967722     steps=  132 RMS= 0.73701E-02 Markov E=    -121.356462050328     t=     2671.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44105 E=    -120.350104939231     steps=   95 RMS= 0.79141E-02 Markov E=    -121.356462050328     t=     2671.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44106 E=    -120.469400643735     steps=   59 RMS= 0.77763E-02 Markov E=    -121.356462050328     t=     2671.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44107 E=    -120.676489132705     steps=   71 RMS= 0.68473E-02 Markov E=    -121.356462050328     t=     2671.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44108 E=    -121.023814222730     steps=  122 RMS= 0.33887E-02 Markov E=    -121.356462050328     t=     2671.2
guidesymopt> initial guidesym value for identity orientation=    -20.49124249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77015024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64780396     iterations=     9 aa     0.456970         1.59072       -0.827193E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04727897     iterations=     8 aa    -0.756072        -2.13780        0.510311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87936136     iterations=    11 aa      2.05101        0.768898       -0.772233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75732133     iterations=    19 aa     0.968040        -1.78206         1.15558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77015024     iterations=    16 aa      2.95337         1.43323       -0.446722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75732133     iterations=    14 aa    -0.435479         1.31210         1.15746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72797444     iterations=     9 aa     0.109392        0.878433         2.05462    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90185077     iterations=    11 aa    -0.660662       -0.683613       -0.367024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98111194     iterations=    11 aa      1.08344         1.90075        0.296992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80119308     iterations=    16 aa      2.56265       -0.525727        0.540467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51795636     iterations=    10 aa      1.75893       -0.682982        0.819172    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04727897     iterations=    21 aa     -1.92528        -1.12552       -0.255820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83439994     iterations=    23 aa      1.56055        0.125478        0.163607E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04727897     iterations=     9 aa    -0.335029        -2.29372        0.711067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75732133     iterations=    17 aa     0.499988         1.18982       -0.626921E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63427847     iterations=    14 aa     0.836338         1.19561        0.644580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69113719     iterations=     8 aa    -0.473304         1.64162       -0.725793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63301721     iterations=    13 aa      2.26096       -0.346369         1.24313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75732133     iterations=    14 aa     0.425508         1.21830        0.432576E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15564130     iterations=    12 aa    -0.843375         2.03676       -0.766096    
guidesymopt> BEST orientation guidesym value     -21.15564130     for aa    -0.8433754282         2.036757562       -0.7660959893     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0238142     RMS=    0.3388679867E-02
guidesymcheck> mean and sd:         0.4538860270        0.3590863252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8114291267        1.8114291267       -3.7227186564
guidesymcheck> mean and sd:         0.4523306113        0.3613091853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5877306209        2.6210897386       -3.5171286859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44109 E=    -120.822238247847     steps=   81 RMS= 0.72667E-02 Markov E=    -121.023814222730     t=     2671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44110 E=    -120.184781441087     steps=  107 RMS= 0.59287E-02 Markov E=    -121.023814222730     t=     2671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44111 E=    -120.983981243530     steps=   67 RMS= 0.73277E-02 Markov E=    -121.023814222730     t=     2671.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44112 E=    -120.994749444216     steps=  105 RMS= 0.64706E-02 Markov E=    -121.023814222730     t=     2671.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44113 E=    -120.771246751540     steps=   83 RMS= 0.65655E-02 Markov E=    -121.023814222730     t=     2671.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44114 E=    -119.350981712497     steps=   79 RMS= 0.65697E-02 Markov E=    -121.023814222730     t=     2671.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44115 E=    -118.066270426785     steps=   98 RMS= 0.53730E-02 Markov E=    -121.023814222730     t=     2671.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44116 E=    -120.997437623342     steps=   65 RMS= 0.79769E-02 Markov E=    -121.023814222730     t=     2671.6
guidesymopt> initial guidesym value for identity orientation=    -20.49049716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21553938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71227931     iterations=     9 aa      1.30023        -1.46405         1.34212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71227931     iterations=    29 aa      1.38178        0.724456        -1.40801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73554954     iterations=    27 aa      2.03994        -1.48172        0.247633    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23393798     iterations=    17 aa     -2.08548        -1.10706         1.16591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71227931     iterations=    19 aa     -1.93978       -0.558629        -1.48842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90561510     iterations=     9 aa      1.27484         1.12663        0.999905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36832556     iterations=     6 aa      2.09885        0.679102E-01    -1.46571    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23393798     iterations=    19 aa     0.451406         2.41261        -1.31153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91958954     iterations=     7 aa     0.161197        -1.09151         1.71167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71402198     iterations=    10 aa    -0.137813         1.01151        -1.59819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69467067     iterations=    15 aa     -1.15438       -0.489946E-01     1.14767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71227931     iterations=    11 aa     0.807249        -1.66202        0.974333    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23393798     iterations=    16 aa     0.543028       -0.933146       -0.890133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64006499     iterations=    10 aa      1.43608        0.245758       -0.640022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91958954     iterations=    10 aa     0.863953         2.04236        0.439286    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85165587     iterations=    16 aa     0.630903       -0.212508         1.02505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68339505     iterations=     9 aa      2.39622         2.05918       -0.201705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85165587     iterations=     8 aa    -0.192975       -0.720084        -1.87739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31792195     iterations=     8 aa     -1.38290        -2.32091       -0.919046E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71227931     iterations=     7 aa     0.987719        -1.60306         1.11150    
guidesymopt> BEST orientation guidesym value     -21.23393798     for aa     0.4514061710         2.412611364        -1.311534544     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9974376     RMS=    0.7976918624E-02
guidesymcheck> mean and sd:         0.4306766226        0.3157754117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4025752480        1.4025752480       -3.7408895908
guidesymcheck> mean and sd:         0.4255193194        0.3243330963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5824196965        1.6190481637       -3.6354657835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44117 E=    -120.000582416363     steps=   73 RMS= 0.77271E-02 Markov E=    -120.997437623342     t=     2671.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44118 E=    -120.935231912163     steps=   56 RMS= 0.39262E-02 Markov E=    -120.997437623342     t=     2671.7
guidesymopt> initial guidesym value for identity orientation=    -20.51153712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26710128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49362124     iterations=    12 aa     0.791186       -0.767126        0.975795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55121236     iterations=    16 aa     -2.00064         1.89368       -0.118347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88085436     iterations=    14 aa      1.64147       -0.644835       -0.739695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88085436     iterations=    10 aa     -1.36445       -0.471902        0.338320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78057707     iterations=    13 aa     -2.46996         1.29649         1.51722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03699232     iterations=    11 aa     0.310580        -2.35441         1.00817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78057707     iterations=    10 aa    -0.318025       -0.951020        0.358998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88085436     iterations=     9 aa     0.857681E-01    -1.98478         2.26838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49362124     iterations=     8 aa    -0.589139        -1.00120        -1.42219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55911061     iterations=    15 aa     -1.02816        0.528713        -1.18870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54372841     iterations=    13 aa     0.372657E-01   -0.977765E-01    -1.35438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78057707     iterations=     8 aa     0.104715E-02    -1.03982        0.949028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88085436     iterations=    16 aa      1.37331        -1.30107        -1.27814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75471794     iterations=     8 aa    -0.941203       -0.355135         2.57992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75471794     iterations=     8 aa     0.372998        0.778962        -1.90996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03699232     iterations=     9 aa    -0.347302        -2.24076        0.724087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55911061     iterations=    11 aa     -1.08502        0.195311       -0.660140    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26710128     iterations=    32 aa      1.08878        0.442351         1.72031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03699232     iterations=     9 aa     -2.21859       -0.384574       -0.666330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66746949     iterations=    11 aa    -0.227962         1.05106         2.63915    
guidesymopt> BEST orientation guidesym value     -21.26710128     for aa      1.088775169        0.4423507663         1.720310077     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9352319     RMS=    0.3926247366E-02
guidesymcheck> mean and sd:         0.3941970694        0.2828756981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4176672582        1.4176672582       -3.6795743290
guidesymcheck> mean and sd:         0.4041113637        0.2935635419 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44119 E=    -119.866635165478     steps=   84 RMS= 0.78344E-02 Markov E=    -120.935231912163     t=     2671.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44120 E=    -120.933584832717     steps=   67 RMS= 0.76565E-02 Markov E=    -120.935231912163     t=     2671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44121 E=    -120.326957780704     steps=  139 RMS= 0.66235E-02 Markov E=    -120.933584832717     t=     2671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44122 E=    -120.875615983750     steps=   77 RMS= 0.71758E-02 Markov E=    -120.933584832717     t=     2672.0
guidesymopt> initial guidesym value for identity orientation=    -20.54471836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96770507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74721952     iterations=     7 aa     -1.79981       -0.980399        -1.41828    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55285871     iterations=    25 aa      1.34364       -0.127233        0.245342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74076668     iterations=    14 aa     0.386106         2.26172        0.673472    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06557747     iterations=     8 aa    -0.417821        -1.22212        -2.27845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94519908     iterations=    10 aa    -0.380694        0.687402       -0.971452E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12212531     iterations=    12 aa     0.415885        0.912995        0.819676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76936357     iterations=    15 aa      2.16232         1.74116         1.03633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96770507     iterations=    17 aa     -1.74369         1.13392        0.269749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63360174     iterations=    14 aa    -0.187526E-01   -0.796700E-01   -0.815993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19116695     iterations=    10 aa     0.828732E-01   -0.532258         1.18139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60087071     iterations=     9 aa     -1.45474         1.63699        -1.90656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74721952     iterations=    12 aa      1.47081        0.681667        -1.79846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63564609     iterations=     8 aa     0.366733         1.83954         1.93850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73579256     iterations=    11 aa     0.781595        -1.00006         2.04203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74721952     iterations=    12 aa     -2.06332       -0.657655        -1.63914    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12212531     iterations=     9 aa     -1.43711        -1.63177        0.173878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74076668     iterations=    12 aa    -0.941938       -0.252570       -0.958490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73579256     iterations=    13 aa      2.05506        0.852788       -0.807999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96770507     iterations=    13 aa     -2.20019        0.962598E-01    0.895107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86417489     iterations=     9 aa     0.863466        -1.98233        -1.77222    
guidesymopt> BEST orientation guidesym value     -21.12212531     for aa     0.4158852829        0.9129951889        0.8196763050     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8756160     RMS=    0.7175783390E-02
guidesymcheck> mean and sd:         0.4304962471        0.3686683095 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.7152147826        1.7152147826       -3.2855306943
      26        2.0397595696        2.0397595696       -3.6191672659
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44123 E=     -119.3782718312 steps=   57 RMS= 0.59930E-02                               t=     2672.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44124 E=     -119.6714745179 steps=   60 RMS= 0.67535E-02                               t=     2672.1
guidesymcheck> mean and sd:         0.4281297733        0.3363688302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5987521990        1.8230369507       -3.5198706547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44125 E=    -119.359583691294     steps=   81 RMS= 0.64483E-02 Markov E=    -120.875615983750     t=     2672.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44126 E=    -120.869599137039     steps=   76 RMS= 0.77777E-02 Markov E=    -120.875615983750     t=     2672.2
guidesymopt> initial guidesym value for identity orientation=    -20.66560341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72283258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79073110     iterations=     9 aa      2.33717       -0.306969        0.429034    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25479591     iterations=    18 aa     -2.14841        0.564797        0.444562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.08801504     iterations=     8 aa      1.05212         1.56523         1.20185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71234128     iterations=     8 aa     0.958949        -1.77643        0.185754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55186100     iterations=     7 aa     -1.83422       -0.724380        -1.99535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47700001     iterations=    12 aa    -0.616907         1.20076       -0.173118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71734910     iterations=     7 aa     -1.75829        0.681824        -1.34020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71396613     iterations=    13 aa     -1.91442         2.07154       -0.515255E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.19167661     iterations=    25 aa     -1.40391         1.55171       -0.409926E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59083158     iterations=    14 aa    -0.365969        -1.28610        0.555627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85043179     iterations=    14 aa     -1.04669       -0.322746        -1.35715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30917681     iterations=     9 aa     0.961906       -0.219352         2.59478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71396613     iterations=     8 aa     0.367764        0.129472         2.08012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72283258     iterations=     8 aa    -0.890422        -3.07856        0.199188E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79073110     iterations=    11 aa    -0.812883        0.201974        0.596122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71734910     iterations=     6 aa     -1.77879        0.415483        -1.14749    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55186100     iterations=    10 aa     0.966052        -1.26051        0.809294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.37732593     iterations=     9 aa     0.500624        0.792122        0.534316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85043179     iterations=     7 aa     0.654113        -1.02359         1.96723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25479591     iterations=    15 aa    -0.544772        -1.17046        -2.43354    
guidesymopt> BEST orientation guidesym value     -21.37732593     for aa     0.5006238321        0.7921218824        0.5343155425     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8695991     RMS=    0.7777651005E-02
guidesymcheck> mean and sd:         0.4035244470        0.3736352795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.7263593189        1.7263593189       -3.6276276373
      54        1.8420634117        1.8420634117       -3.2772435036
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44127 E=     -119.7072163051 steps=   59 RMS= 0.76577E-02                               t=     2672.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44128 E=     -119.3787144167 steps=   49 RMS= 0.58102E-02                               t=     2672.3
guidesymcheck> mean and sd:         0.4085672381        0.3421654354 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44129 E=    -119.801145106695     steps=   82 RMS= 0.56716E-02 Markov E=    -120.869599137039     t=     2672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44130 E=    -119.994546915498     steps=  146 RMS= 0.73704E-02 Markov E=    -120.869599137039     t=     2672.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44131 E=    -119.860482009143     steps=  125 RMS= 0.78629E-02 Markov E=    -120.869599137039     t=     2672.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44132 E=    -120.908637973665     steps=   66 RMS= 0.66806E-02 Markov E=    -120.869599137039     t=     2672.5
guidesymopt> initial guidesym value for identity orientation=    -20.74827480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77736995    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02907640     iterations=    14 aa     0.828801       -0.891006        0.229034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87214194     iterations=    13 aa    -0.874120E-01    -2.61441       -0.589046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81311888     iterations=     9 aa      2.36997       -0.158616        0.485078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81311888     iterations=    15 aa      1.54660        -1.75816       -0.292531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87214194     iterations=    11 aa    -0.759703       -0.229430         2.19470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77736995     iterations=     7 aa     0.161922E-01   -0.423359E-01   -0.318790E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.45466499     iterations=    11 aa     -2.25898       -0.393660       -0.569443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64928607     iterations=     8 aa     0.207426         1.15181       -0.885779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64928607     iterations=     7 aa      2.02246       -0.840596         1.04537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92552716     iterations=    11 aa    -0.371562       -0.825133        0.350450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14103496     iterations=    15 aa      1.55068        0.852751        0.537574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44016973     iterations=     9 aa     -1.38309       -0.652421         1.78030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60735125     iterations=    12 aa     0.434785        -1.43265        0.968944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.30194443     iterations=    21 aa      1.21283         2.34055        -1.32763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14103496     iterations=     6 aa      1.65446       -0.730494       -0.799122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.30194443     iterations=    13 aa     0.341670       -0.933844       -0.981753    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.45466499     iterations=     8 aa     0.964229        0.867015E-01    -1.13709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14103496     iterations=    14 aa    -0.877502         2.47438         2.17027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74875634     iterations=    11 aa      1.94584        -2.27823       -0.444687E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.30194443     iterations=    26 aa     0.697611         1.54816         3.18458    
guidesymopt> BEST orientation guidesym value     -21.45466499     for aa     -2.258981912       -0.3936603929       -0.5694428606     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9086380     RMS=    0.6680594298E-02
guidesymcheck> mean and sd:         0.4160972291        0.3718605565 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5863800191        1.5863800191       -3.8302776253
guidesymcheck> mean and sd:         0.4000285859        0.3671709657 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.5523369808        2.4234024184       -3.3300322004
      25        1.6235137237        2.6184222521       -3.8678768509
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44133 E=     -119.6671887782 steps=   70 RMS= 0.57683E-02                               t=     2672.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44134 E=     -120.1689683715 steps=   54 RMS= 0.67954E-02                               t=     2672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44135 E=    -119.105265503271     steps=   87 RMS= 0.76020E-02 Markov E=    -120.908637973665     t=     2672.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44136 E=    -120.960436540264     steps=  101 RMS= 0.75723E-02 Markov E=    -120.908637973665     t=     2672.7
guidesymopt> initial guidesym value for identity orientation=    -20.77406703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81521239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38577285     iterations=     8 aa    -0.427486        0.223686        -1.55664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48100422     iterations=    10 aa    -0.488191         1.92729         1.38239    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90495314     iterations=     6 aa     0.861908         1.15285       -0.874351    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33518150     iterations=     8 aa     -2.12346        0.680356        0.423418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80056119     iterations=    11 aa     -2.62650        0.618720        0.416367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65826725     iterations=    11 aa      1.05285         1.76866        0.718327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83925093     iterations=     8 aa    -0.361104E-01    0.687002        -1.45450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91829226     iterations=    17 aa     -1.04963         1.62500       -0.598418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57172693     iterations=     9 aa    -0.196719         2.73195        0.775614    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41044961     iterations=    15 aa      1.03239       -0.190133        -1.61534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.33518150     iterations=    16 aa     -2.13374        -1.48355         1.27858    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41044961     iterations=     9 aa    -0.987610        -2.02578        0.460556    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41044961     iterations=    11 aa    -0.624421        -2.20849        0.647219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10999343     iterations=    11 aa     -1.39228       -0.115567       -0.690093E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42619876     iterations=     6 aa     -1.30390         1.48387        -1.38938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95717170     iterations=     9 aa     0.220248E-01   -0.989007         1.13854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.33518150     iterations=    11 aa     0.321116       -0.937127        -1.01319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54681599     iterations=     9 aa     -1.46208       -0.774218        -2.31610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99000460     iterations=    17 aa      1.49537        0.774556         2.36641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65826725     iterations=     8 aa     -1.20942        0.110400       -0.989543    
guidesymopt> BEST orientation guidesym value     -21.41044961     for aa    -0.9876100399        -2.025776179        0.4605559592     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9604365     RMS=    0.7572296693E-02
guidesymcheck> mean and sd:         0.4430261864        0.4212101743 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7674315806        1.7674315806       -3.8322233752
      39        1.9860493680        1.9860493680       -3.6189227320
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44137 E=     -119.5389950463 steps=   42 RMS= 0.54028E-02                               t=     2672.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44138 E=     -120.9602953434 steps=   39 RMS= 0.76056E-02                               t=     2672.8
guidesymcheck> mean and sd:         0.4179883835        0.3944613366 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.8078294258        2.6340518280       -3.5513633206
      25        1.8230846464        2.7723011640       -3.8679621903
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44139 E=     -119.8156419273 steps=   66 RMS= 0.69669E-02                               t=     2672.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44140 E=     -120.9610052525 steps=   38 RMS= 0.53139E-02                               t=     2672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44141 E=    -120.564960900532     steps=  165 RMS= 0.76848E-02 Markov E=    -120.960436540264     t=     2672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44142 E=    -120.139629061719     steps=  103 RMS= 0.71211E-02 Markov E=    -120.960436540264     t=     2673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44143 E=    -120.699892589992     steps=  100 RMS= 0.77151E-02 Markov E=    -120.960436540264     t=     2673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44144 E=    -120.956597555700     steps=   69 RMS= 0.71843E-02 Markov E=    -120.960436540264     t=     2673.1
guidesymopt> initial guidesym value for identity orientation=    -20.76398127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80758907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33982391     iterations=     8 aa     0.279592       -0.961855        -1.08010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79379890     iterations=     8 aa      1.86532        -1.53934        0.280595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09193617     iterations=    10 aa     0.810444         1.83242         1.44007    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40958687     iterations=    15 aa     -1.44662        -1.68186        0.183243    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40958687     iterations=    11 aa    -0.271434         1.10496         2.03994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.33982391     iterations=    19 aa     -1.88459        -2.00608         1.41127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68985667     iterations=     7 aa     0.189563         1.60613       -0.389536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36220179     iterations=     8 aa    -0.373804       -0.211657        0.391937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01766916     iterations=    11 aa    -0.398975         1.89356       -0.552050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95995463     iterations=    10 aa     -1.03600       -0.145622        -1.53584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79379890     iterations=    13 aa    -0.691218        0.351817        0.993698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92129362     iterations=     9 aa      1.34008        0.434692         1.48767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09193617     iterations=     9 aa      1.68810       -0.618646       -0.690138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.33982391     iterations=    10 aa     0.138022        -1.02451        -1.35121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84175497     iterations=    16 aa    -0.579249        0.260554        0.755407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09193617     iterations=     8 aa     -1.22203       -0.746349        0.702623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92129362     iterations=     9 aa    -0.220053        -1.52281        -1.93818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84175497     iterations=    20 aa    -0.564748        0.283467        0.673301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09193617     iterations=    12 aa      1.56150        0.850358        0.545038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84175497     iterations=    10 aa      2.57718       -0.388865        0.513768    
guidesymopt> BEST orientation guidesym value     -21.40958687     for aa     -1.446622329        -1.681856585        0.1832430466     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9565976     RMS=    0.7184281884E-02
guidesymcheck> mean and sd:         0.4451714502        0.4270034433 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.8240651344        1.8240651344       -3.8390376648
      39        2.0420789875        2.0420789875       -3.6208482214
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44145 E=     -119.5390108527 steps=   42 RMS= 0.59368E-02                               t=     2673.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44146 E=     -120.9573310612 steps=   33 RMS= 0.69238E-02                               t=     2673.2
guidesymcheck> mean and sd:         0.4191844989        0.3973579883 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7955890155        2.6073934794       -3.5511253125
      25        1.8513961174        2.7937839839       -3.8615598915
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44147 E=     -119.6101143166 steps=   51 RMS= 0.71893E-02                               t=     2673.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44148 E=     -120.9605623513 steps=   40 RMS= 0.68837E-02                               t=     2673.2
guidesymcheck> new minimum improves the energy from     -120.9565976     to     -120.9605624    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44149 E=    -120.733515885094     steps=   89 RMS= 0.79741E-02 Markov E=    -120.960562351271     t=     2673.3
guidesymopt> initial guidesym value for identity orientation=    -20.74211173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77454721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59138190     iterations=     9 aa      2.08596       -0.868657        0.439748    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98207856     iterations=    10 aa     -1.15077         1.06684         1.53681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88861815     iterations=    14 aa     0.342557        0.720096        -2.34228    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13102724     iterations=     8 aa     -1.30825       -0.532745        0.429366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88861815     iterations=    14 aa      2.50656         1.33163        0.870162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88861815     iterations=    14 aa      2.46632         1.44644        0.886681    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31285866     iterations=     7 aa     0.813120       -0.498321        0.282663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77547752     iterations=     9 aa    -0.624542E-01    0.130505       -0.762146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01013973     iterations=    25 aa      1.50465        0.559531         2.18282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98207856     iterations=     8 aa     -1.48234        -1.19525        -1.09922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88861815     iterations=     8 aa      2.61556        0.900117        0.798434    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37499468     iterations=    14 aa     0.360084        0.886839        0.914915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65157571     iterations=     9 aa     0.754228         1.00512        -1.60985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65157571     iterations=     9 aa     -1.80053        -1.51628        -1.31657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.31285866     iterations=    25 aa     -1.14321         1.89756       -0.364614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73009172     iterations=     8 aa     0.116461       -0.349745       -0.934292    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37499468     iterations=    11 aa     0.903076        0.274812       -0.733512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.31285866     iterations=    24 aa      1.06592        0.435281         1.98516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95285730     iterations=    14 aa     -1.17224        0.924772        -2.91781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77547752     iterations=    11 aa     -3.19268        0.662375       -0.118186    
guidesymopt> BEST orientation guidesym value     -21.37499468     for aa     0.3600838386        0.8868392321        0.9149145160     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9605624     RMS=    0.7974050396E-02
guidesymcheck> mean and sd:         0.4242274228        0.3945725661 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.7903079078        1.7903079078       -3.8604543513
      54        1.8373110357        1.8373110357       -3.5532068951
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44150 E=     -120.8354189417 steps=   80 RMS= 0.63441E-02                               t=     2673.4
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44151 E=     -119.6200842475 steps=   55 RMS= 0.75117E-02                               t=     2673.4
guidesymcheck> mean and sd:         0.4308513179        0.3813809584 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8036598253        2.6176231251       -3.7735252704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44152 E=    -119.413731703546     steps=   94 RMS= 0.57601E-02 Markov E=    -120.960562351271     t=     2673.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44153 E=    -120.908202723096     steps=   59 RMS= 0.76970E-02 Markov E=    -120.960562351271     t=     2673.5
guidesymopt> initial guidesym value for identity orientation=    -20.74586255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78580761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50514731     iterations=    10 aa     -1.96491        0.752432         1.14770    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92351056     iterations=    11 aa    -0.906130       -0.314985        -1.17258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50786835     iterations=    12 aa      2.18795       -0.475082       -0.276566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87017297     iterations=    18 aa    -0.563683        0.330659        0.619904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83857306     iterations=    16 aa      2.12821       -0.671107         1.83730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50514731     iterations=     8 aa     -1.24454         1.49773        0.501753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83857306     iterations=    10 aa     0.340966         1.35822       -0.226936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51974561     iterations=    11 aa      1.25702         1.22164       -0.889870E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66245429     iterations=     9 aa    -0.567144         2.36478         1.53622    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44275160     iterations=    14 aa    -0.884314        -2.10443        0.506880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87017297     iterations=    20 aa      1.57931        -1.93694       -0.291169E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.44275160     iterations=    12 aa    -0.508274        -2.27183        0.687850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13056404     iterations=     9 aa     -1.25330       -0.698420        0.622631    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44275160     iterations=     9 aa     -1.47755        -1.68055        0.161734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13056404     iterations=    17 aa     -1.34072       -0.446582        0.314432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92351056     iterations=    14 aa    -0.914898         2.28730        0.991856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50786835     iterations=    14 aa     0.779316         2.45510         1.19572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41903110     iterations=     9 aa      2.10754         1.71504        0.231560    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44275160     iterations=    10 aa     0.905534        -1.00822        -2.77297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92351056     iterations=    13 aa      2.33528        0.448148       -0.805481    
guidesymopt> BEST orientation guidesym value     -21.44275160     for aa     0.9055340460        -1.008220205        -2.772973973     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9082027     RMS=    0.7696998569E-02
guidesymcheck> mean and sd:         0.4028328794        0.3739840210 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6168217807        1.6168217807       -3.3276616024
      25        1.6669032657        1.6669032657       -3.8703303014
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44154 E=     -119.6664579592 steps=   64 RMS= 0.74494E-02                               t=     2673.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44155 E=     -120.8698831230 steps=   51 RMS= 0.72937E-02                               t=     2673.6
guidesymcheck> mean and sd:         0.4184999994        0.3826277123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6651634113        2.3767551398       -3.7670447416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44156 E=    -120.183218415818     steps=   80 RMS= 0.48021E-02 Markov E=    -120.908202723096     t=     2673.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44157 E=    -118.990228768727     steps=  100 RMS= 0.79361E-02 Markov E=    -120.908202723096     t=     2673.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44158 E=    -118.669855195536     steps=  118 RMS= 0.71676E-02 Markov E=    -120.908202723096     t=     2673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44159 E=    -120.940009067864     steps=  103 RMS= 0.61289E-02 Markov E=    -120.908202723096     t=     2673.8
guidesymopt> initial guidesym value for identity orientation=    -20.78715796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84947766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45225058     iterations=     9 aa     0.644401        0.510301         1.68057    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41816835     iterations=     8 aa     -1.42110         1.29517        0.947649    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01476311     iterations=     7 aa     0.859018         1.10935         2.78101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97727596     iterations=    10 aa     0.472757       -0.920792       -0.541057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82040480     iterations=    14 aa    -0.528339        -1.03009         3.09538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80678887     iterations=    12 aa     0.499557E-01   -0.561583        -1.08139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84674806     iterations=    10 aa     -1.30226        0.934288        -1.18802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78205332     iterations=    14 aa    -0.949807         2.21187         1.04987    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38261402     iterations=    11 aa     0.554602        -2.42620         1.08709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74043774     iterations=    10 aa     -1.16573       -0.109876E-01    0.959018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53653322     iterations=    15 aa     0.660630         2.56321        0.619918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53355761     iterations=    13 aa      1.46957        -1.91830       -0.984007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74043774     iterations=    13 aa      1.97225         1.20040         1.26692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80678887     iterations=     9 aa     0.623073        0.121815E-01     1.84242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68669375     iterations=    11 aa      1.11703         1.16877       -0.749286    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38261402     iterations=     8 aa     0.616554        0.687729        0.222833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84947766     iterations=     7 aa     -2.00101         2.42066        0.995109E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65973739     iterations=    11 aa      1.03692        0.932093        -1.19922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84947766     iterations=     8 aa     0.267197E-01   -0.778571E-01     2.44006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84674806     iterations=    12 aa      1.62833       -0.478085       -0.616312    
guidesymopt> BEST orientation guidesym value     -21.38261402     for aa     0.6165535364        0.6877286325        0.2228334087     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9400091     RMS=    0.6128928246E-02
guidesymcheck> mean and sd:         0.3974996656        0.3691938303 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      46        1.5467499689        1.5467499689       -3.7020215138
      26        1.5598160632        1.5598160632       -3.6811083134
      25        1.6576308068        1.6576308068       -3.7749194659
guidesymcheck> suggest replacing atom       25 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44160 E=     -119.5020255570 steps=   65 RMS= 0.56583E-02                               t=     2673.9
guidesymcheck> suggest replacing atom       46 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44161 E=     -119.6831907212 steps=   71 RMS= 0.63825E-02                               t=     2673.9
guidesymcheck> mean and sd:         0.4152620228        0.3676267903 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.5214215013        2.1404560399       -3.5793328272
      39        1.5467499689        1.7767355412       -3.4773710203
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44162 E=     -119.2980029962 steps=   46 RMS= 0.77329E-02                               t=     2674.0
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44163 E=     -120.9358378034 steps=   46 RMS= 0.68638E-02                               t=     2674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44164 E=    -120.134760382247     steps=   61 RMS= 0.58921E-02 Markov E=    -120.940009067864     t=     2674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44165 E=    -120.631320346145     steps=   68 RMS= 0.49805E-02 Markov E=    -120.940009067864     t=     2674.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44166 E=    -120.455763392246     steps=  105 RMS= 0.69947E-02 Markov E=    -120.940009067864     t=     2674.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44167 E=    -120.183262373125     steps=   75 RMS= 0.60035E-02 Markov E=    -120.940009067864     t=     2674.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44168 E=    -120.461179434661     steps=  114 RMS= 0.74965E-02 Markov E=    -120.940009067864     t=     2674.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44169 E=    -119.801797825971     steps=   81 RMS= 0.75842E-02 Markov E=    -120.940009067864     t=     2674.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44170 E=    -119.244088697630     steps=   90 RMS= 0.74210E-02 Markov E=    -120.940009067864     t=     2674.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44171 E=    -119.752697014377     steps=  100 RMS= 0.67703E-02 Markov E=    -120.940009067864     t=     2674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44172 E=    -120.940694841847     steps=   65 RMS= 0.45901E-02 Markov E=    -120.940009067864     t=     2674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44173 E=    -119.767077852492     steps=  112 RMS= 0.72563E-02 Markov E=    -120.940694841847     t=     2674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44174 E=    -119.644615063357     steps=  113 RMS= 0.63954E-02 Markov E=    -120.940694841847     t=     2674.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44175 E=    -120.361129945615     steps=   87 RMS= 0.65291E-02 Markov E=    -120.940694841847     t=     2674.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44176 E=    -120.935979630910     steps=   51 RMS= 0.66284E-02 Markov E=    -120.940694841847     t=     2674.6
guidesymopt> initial guidesym value for identity orientation=    -20.78813676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87799759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82683030     iterations=    12 aa    -0.143454        0.793680        -1.58568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53421035     iterations=    12 aa      2.21770       -0.594648         1.27941    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87818636     iterations=    10 aa      1.25835        -1.40234        -1.41087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72145313     iterations=     6 aa     0.129898        -1.83279        0.284095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86023496     iterations=     9 aa     0.471418       -0.669550       -0.205341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84487078     iterations=    10 aa    -0.490475        0.600690        0.237537    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01822564     iterations=    16 aa     -1.86763        -2.02680         1.59041    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41874774     iterations=    19 aa     0.984704        0.861125E-01    -1.16421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87818636     iterations=     9 aa      1.40387        -1.15360        -1.20253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82683030     iterations=    10 aa    -0.757931       -0.437487         2.05440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80746310     iterations=     7 aa      1.74097         1.73388         1.47285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87818636     iterations=     7 aa      1.64780        0.229485        0.201582E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01822564     iterations=    11 aa     -2.03313        0.678979        0.552555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01822564     iterations=    10 aa     -2.24881       -0.915339         1.29194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88888006     iterations=    11 aa      1.14477        0.489054         1.66679    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.41874774     iterations=    13 aa     0.917828        -1.07875        -2.82961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31281416     iterations=    15 aa      1.73306         2.09285       -0.187688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80746310     iterations=    11 aa      1.20024        -1.69027       -0.537335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44998536     iterations=    28 aa     0.381135        0.929237         2.61357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72145313     iterations=     8 aa     0.737371         1.13365       -0.755915    
guidesymopt> BEST orientation guidesym value     -21.41874774     for aa     0.9847042251        0.8611253354E-01    -1.164208589     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9359796     RMS=    0.6628360516E-02
guidesymcheck> mean and sd:         0.3947931630        0.3603869526 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.5192330117        1.5192330117       -3.7808139807
      26        1.7006354903        1.7006354903       -3.6371529701
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44177 E=     -119.3734495466 steps=   59 RMS= 0.69807E-02                               t=     2674.7
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44178 E=     -120.0746840159 steps=   97 RMS= 0.59419E-02                               t=     2674.8
guidesymcheck> mean and sd:         0.4079712475        0.3486612849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44179 E=    -120.072665908997     steps=   93 RMS= 0.74023E-02 Markov E=    -120.935979630910     t=     2674.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44180 E=    -120.935262435067     steps=   65 RMS= 0.63767E-02 Markov E=    -120.935979630910     t=     2674.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44181 E=    -120.659663749706     steps=   89 RMS= 0.53489E-02 Markov E=    -120.935262435067     t=     2674.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44182 E=    -119.746905377604     steps=  121 RMS= 0.79108E-02 Markov E=    -120.935262435067     t=     2675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44183 E=    -120.857263566832     steps=   67 RMS= 0.73433E-02 Markov E=    -120.935262435067     t=     2675.0
guidesymopt> initial guidesym value for identity orientation=    -20.70119007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24940088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96516436     iterations=     8 aa      1.37210        -1.35420        -1.30537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95057816     iterations=    18 aa      2.52051       -0.529379        -1.12634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74322011     iterations=     9 aa     -1.09013        -1.54881       -0.330209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57570159     iterations=    11 aa      2.20189       -0.350129       -0.261425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72877201     iterations=    10 aa     -1.12591         2.88725        0.268230E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41663262     iterations=    10 aa      2.10813        -1.97135       -0.569019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94312345     iterations=     9 aa      1.06964         2.59771       -0.694197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94312345     iterations=    11 aa     -1.47422         2.14194       -0.712459E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40837446     iterations=    10 aa     0.863100E-01    -2.03865        -1.15671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24477344     iterations=    11 aa    -0.573309         2.21274       -0.742518    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24940088     iterations=    12 aa    -0.510631         1.10704         2.34009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58760896     iterations=     9 aa     -1.25960        -1.81386        -1.15635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63669054     iterations=     9 aa     -1.17548        0.511674        -1.59456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69395066     iterations=    10 aa     0.889002        -2.04164         1.95313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13685129     iterations=    15 aa     -2.20307        0.107553        0.861229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62390316     iterations=     8 aa    -0.671911E-01     1.02364         2.46016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24477344     iterations=    22 aa     -2.21735        0.312722        0.562148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81629898     iterations=    16 aa      2.67921       -0.812821E-01     1.95331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69395066     iterations=     7 aa     -1.77391        0.114129       -0.902291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81629898     iterations=     8 aa     -1.69541        0.498657         2.38468    
guidesymopt> BEST orientation guidesym value     -21.24940088     for aa     0.8065207004        0.4691725278       -0.3471807926     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8572636     RMS=    0.7343268938E-02
guidesymcheck> mean and sd:         0.4373618061        0.3831635215 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6378167260        1.6378167260       -3.7875055798
      26        1.6613098192        1.6613098192       -3.5845488851
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44184 E=     -120.2163765158 steps=  124 RMS= 0.73377E-02                               t=     2675.1
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44185 E=     -119.8422759295 steps=  120 RMS= 0.79305E-02                               t=     2675.2
guidesymcheck> mean and sd:         0.4449264249        0.3628202586 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44186 E=    -118.934997257130     steps=  141 RMS= 0.73797E-02 Markov E=    -120.857263566832     t=     2675.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44187 E=    -120.960702272876     steps=   77 RMS= 0.70805E-02 Markov E=    -120.857263566832     t=     2675.3
guidesymopt> initial guidesym value for identity orientation=    -20.81047648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83912850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39386883     iterations=    18 aa     0.826709        0.450512       -0.387032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55229787     iterations=     7 aa    -0.578629       -0.157349        -1.70143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43185372     iterations=    11 aa     0.485238         1.43235        -1.49469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63038762     iterations=     9 aa    -0.608695        0.663205        -2.64121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14182956     iterations=     8 aa      1.50786        -1.14951        -1.11072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97170958     iterations=    10 aa     0.409145         1.32220       -0.305119    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39386883     iterations=    11 aa     0.839752        0.429500       -0.435448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97680404     iterations=    15 aa      2.31522        0.435669       -0.819290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14182956     iterations=     8 aa      1.23014        -1.60012        -1.45306    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39386883     iterations=    21 aa     0.585706        0.735722        0.352558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14182956     iterations=     9 aa      1.74608       -0.315594       -0.447631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03928562     iterations=    11 aa      1.25883       -0.401813         1.11946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97680404     iterations=    18 aa      2.17711        0.763129       -0.669777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81017996     iterations=    15 aa      2.73228         1.44491        0.151095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42624250     iterations=     6 aa     -1.39427       -0.589843         1.77068    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39386883     iterations=    13 aa    -0.173679E-01    -2.37477        0.905072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97170958     iterations=    11 aa      1.78332        0.211176        -2.12131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97680404     iterations=     6 aa      2.47940       -0.734432        -1.21936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73839746     iterations=     8 aa      2.00501       -0.121706         2.04413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67953394     iterations=    11 aa      1.52636        -1.52901        0.193102E-01
guidesymopt> BEST orientation guidesym value     -21.39386883     for aa     0.8397517752        0.4294999094       -0.4354484305     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9607023     RMS=    0.7080462471E-02
guidesymcheck> mean and sd:         0.4204011235        0.3865805290 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.7231770934        1.7231770934       -3.5533298409
      25        1.7880110411        1.7880110411       -3.8617075933
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44188 E=     -119.7496413995 steps=   46 RMS= 0.70508E-02                               t=     2675.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44189 E=     -120.9597798679 steps=   49 RMS= 0.73639E-02                               t=     2675.4
guidesymcheck> mean and sd:         0.4442313495        0.4040990036 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.6746488230        2.2790128154       -3.8351150829
      39        1.9115642599        2.1623222122       -3.6208554051
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44190 E=     -119.5379918190 steps=   44 RMS= 0.78081E-02                               t=     2675.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44191 E=     -120.9558401570 steps=   50 RMS= 0.73192E-02                               t=     2675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44192 E=    -120.957467073617     steps=   66 RMS= 0.78621E-02 Markov E=    -120.960702272876     t=     2675.5
guidesymopt> initial guidesym value for identity orientation=    -20.77070505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80627113    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83836964     iterations=    12 aa      2.67155        0.136330        0.656872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79553907     iterations=     7 aa     0.821568         2.66422       -0.622437    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10631129     iterations=     9 aa    -0.442631         1.86397        -2.27928    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96117385     iterations=    26 aa      1.33353        0.791932        -1.50492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83836964     iterations=    16 aa    -0.531304        0.326265        0.544228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41166075     iterations=    10 aa     0.826116         1.39423        -1.82897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47232462     iterations=    16 aa     0.660049        -1.54724         1.82784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72494495     iterations=     8 aa      1.89490       -0.330250         1.89992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58914900     iterations=     8 aa     0.651613E-01   -0.779290         2.07232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95716861     iterations=     8 aa    -0.531315       -0.754608       -0.119892E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79553907     iterations=    19 aa     -2.72602        0.194106        0.529195    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10631129     iterations=     8 aa     0.194319        -1.97779         2.37702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67435808     iterations=     9 aa    -0.845345         2.37010         1.65070    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78838597     iterations=    13 aa      2.61764        0.123675        0.885558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83836964     iterations=    17 aa    -0.693238       -0.101637E-01     1.63367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83836964     iterations=    20 aa     0.269971        0.706361        -2.12454    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.34398465     iterations=    26 aa     -1.58661        -2.42382         1.48103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10631129     iterations=    11 aa    -0.404876         2.41694         2.04640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27823129     iterations=     6 aa     -1.82386         2.14072       -0.498766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95716861     iterations=     9 aa     -1.18556         2.20197         1.10876    
guidesymopt> BEST orientation guidesym value     -21.34398465     for aa     -1.586614912        -2.423823649         1.481034483     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9574671     RMS=    0.7862096803E-02
guidesymcheck> mean and sd:         0.4609967447        0.4107218662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8886207041        1.8886207041       -3.6191272270
guidesymcheck> mean and sd:         0.4050367552        0.3220317650 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.4073401590        1.6093705165       -3.6579379361
      49        1.4426170462        2.6022954994       -3.7334648713
guidesymcheck> suggest replacing atom       49 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44193 E=     -120.5860779168 steps=   61 RMS= 0.79966E-02                               t=     2675.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44194 E=     -120.8246008020 steps=  110 RMS= 0.67805E-02                               t=     2675.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44195 E=    -119.572813246363     steps=  122 RMS= 0.59568E-02 Markov E=    -120.957467073617     t=     2675.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44196 E=    -120.130400862443     steps=   81 RMS= 0.77740E-02 Markov E=    -120.957467073617     t=     2675.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44197 E=    -119.365168375537     steps=   78 RMS= 0.78354E-02 Markov E=    -120.957467073617     t=     2675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44198 E=    -120.144269687611     steps=   96 RMS= 0.65958E-02 Markov E=    -120.957467073617     t=     2675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44199 E=    -120.758350203959     steps=  116 RMS= 0.68582E-02 Markov E=    -120.957467073617     t=     2675.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44200 E=    -120.405615148467     steps=  119 RMS= 0.74966E-02 Markov E=    -120.957467073617     t=     2676.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44201 E=    -121.010400723223     steps=   63 RMS= 0.70261E-02 Markov E=    -120.957467073617     t=     2676.0
guidesymopt> initial guidesym value for identity orientation=    -20.47782923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86387020    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06118659     iterations=    15 aa      1.07046        0.627208         2.20616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80052218     iterations=    11 aa     0.378690        -2.43266       -0.417742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86387020     iterations=    15 aa     0.566908        -1.08231       -0.269873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69264601     iterations=     8 aa      1.73429        0.220155       -0.846386E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42017942     iterations=    10 aa      2.61394       -0.219056       -0.508032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25598273     iterations=     5 aa     0.399174         1.72180         1.16844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53753124     iterations=    22 aa     -2.84701        -1.59211       -0.562898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33209881     iterations=     9 aa    -0.286409         1.81989        0.632838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32747772     iterations=    11 aa     -1.06918        -1.39053        0.482629    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14340215     iterations=    11 aa     -2.23994         1.28059        -1.21099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52321153     iterations=    12 aa      1.09292        0.967375         1.81582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42250081     iterations=    11 aa    -0.142222        -2.27875        0.273681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62773063     iterations=    12 aa     0.628780        0.316429E-03     1.81040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06118659     iterations=    25 aa     -1.99748        -1.74759         1.38614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81935412     iterations=    18 aa    -0.792080E-01    -1.00815        0.894884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81935412     iterations=    10 aa     -2.54793         1.29537         1.50706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74699525     iterations=     7 aa     0.652823E-01   -0.132466        0.860508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81935412     iterations=    10 aa      1.24309       -0.787778         2.77839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42017942     iterations=     8 aa    -0.319339       -0.535518        0.862570    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14340215     iterations=    11 aa    -0.980692         3.02376        -1.45054    
guidesymopt> BEST orientation guidesym value     -21.14340215     for aa     -2.239943553         1.280593787        -1.210989363     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0104007     RMS=    0.7026135368E-02
guidesymcheck> mean and sd:         0.4789848241        0.4704595901 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.9084736250        1.9084736250       -3.6654321867
      25        2.3272432094        2.3272432094       -3.7731018310
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44202 E=     -120.1025745230 steps=  107 RMS= 0.73838E-02                               t=     2676.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44203 E=     -119.6573131956 steps=   84 RMS= 0.61936E-02                               t=     2676.2
guidesymcheck> mean and sd:         0.4338710245        0.3802475972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6436515956        1.7868525387       -3.5060626198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44204 E=    -118.768373465607     steps=  119 RMS= 0.78140E-02 Markov E=    -121.010400723223     t=     2676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44205 E=    -120.357007054059     steps=  129 RMS= 0.50306E-02 Markov E=    -121.010400723223     t=     2676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44206 E=    -120.604757991252     steps=   88 RMS= 0.76185E-02 Markov E=    -121.010400723223     t=     2676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44207 E=    -119.951881608697     steps=  144 RMS= 0.58314E-02 Markov E=    -121.010400723223     t=     2676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44208 E=    -120.111477690000     steps=   83 RMS= 0.77255E-02 Markov E=    -121.010400723223     t=     2676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44209 E=    -119.179590234611     steps=  115 RMS= 0.63119E-02 Markov E=    -121.010400723223     t=     2676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44210 E=    -121.322278072079     steps=   82 RMS= 0.76927E-02 Markov E=    -121.010400723223     t=     2676.6
guidesymopt> initial guidesym value for identity orientation=    -20.58451014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14651192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42516555     iterations=    12 aa     0.299654       -0.717876        -1.65709    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95727851     iterations=     8 aa     -1.03238       -0.258429         1.54653    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14651192     iterations=     7 aa      1.01091       -0.264983        -1.81909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06849297     iterations=    11 aa      1.82282         1.94950        -1.50761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59521843     iterations=    12 aa     0.318985         2.94708       -0.199545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50696134     iterations=     7 aa      1.90889       -0.392666       -0.139461    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22082149     iterations=    10 aa      1.09224         1.91385        0.125530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37687375     iterations=     7 aa     -2.04036        -1.58681       -0.902307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38913064     iterations=    10 aa    -0.452752       -0.162323        -1.61138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63621061     iterations=    11 aa     -2.16161       -0.382384         2.21645    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22082149     iterations=    15 aa     0.481398         2.18711        0.458304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60506050     iterations=    11 aa     -1.85620         1.18739        -1.18633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44482867     iterations=     7 aa     -1.87516         1.14778        -1.57673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14651192     iterations=    18 aa     -1.50333        -1.67573        0.119065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91322097     iterations=    10 aa     0.383660E-01    0.813920         1.16308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17724441     iterations=     8 aa     -2.03069       -0.612397        0.475778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63633020     iterations=     6 aa     0.255782        0.430502        -2.92842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74701756     iterations=    10 aa     0.528598        -2.14208        -1.92271    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22082149     iterations=     9 aa     -1.16482        0.635314        -2.58679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83121590     iterations=    12 aa      1.88403        -1.53795       -0.332048    
guidesymopt> BEST orientation guidesym value     -21.22082149     for aa     0.4813978282         2.187106335        0.4583042131     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3222781     RMS=    0.7692683490E-02
guidesymcheck> mean and sd:         0.4180199150        0.2688545800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.2893314651        1.2893314651       -3.3403642793
guidesymcheck> mean and sd:         0.4588091896        0.3376688761 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44211 E=    -120.845235765907     steps=  230 RMS= 0.73251E-02 Markov E=    -121.322278072079     t=     2676.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44212 E=    -119.831375861934     steps=   76 RMS= 0.66610E-02 Markov E=    -121.322278072079     t=     2676.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44213 E=    -120.401980111976     steps=   78 RMS= 0.68957E-02 Markov E=    -121.322278072079     t=     2676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44214 E=    -119.396613445827     steps=   65 RMS= 0.63807E-02 Markov E=    -121.322278072079     t=     2676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44215 E=    -120.606140981771     steps=  122 RMS= 0.62399E-02 Markov E=    -121.322278072079     t=     2677.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44216 E=    -120.037754741629     steps=   99 RMS= 0.70640E-02 Markov E=    -121.322278072079     t=     2677.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44217 E=    -121.092519009162     steps=   77 RMS= 0.76188E-02 Markov E=    -121.322278072079     t=     2677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44218 E=    -121.030587928228     steps=   67 RMS= 0.65501E-02 Markov E=    -121.322278072079     t=     2677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44219 E=    -121.323398847518     steps=   96 RMS= 0.66193E-02 Markov E=    -121.322278072079     t=     2677.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44220 E=    -119.538873607058     steps=  129 RMS= 0.67254E-02 Markov E=    -121.323398847518     t=     2677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44221 E=    -120.180987887170     steps=   76 RMS= 0.77923E-02 Markov E=    -121.323398847518     t=     2677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44222 E=    -121.323354578647     steps=   50 RMS= 0.76564E-02 Markov E=    -121.323398847518     t=     2677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44223 E=    -120.151842390207     steps=   80 RMS= 0.74231E-02 Markov E=    -121.323354578647     t=     2677.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44224 E=    -121.324253721706     steps=   71 RMS= 0.65176E-02 Markov E=    -121.323354578647     t=     2677.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44225 E=    -120.753224275886     steps=   61 RMS= 0.70465E-02 Markov E=    -121.324253721706     t=     2677.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44226 E=    -120.549804121601     steps=  137 RMS= 0.63366E-02 Markov E=    -121.324253721706     t=     2677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44227 E=    -120.620452768415     steps=   53 RMS= 0.61553E-02 Markov E=    -121.324253721706     t=     2677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44228 E=    -119.551028990313     steps=   73 RMS= 0.74530E-02 Markov E=    -121.324253721706     t=     2677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44229 E=    -120.070217031380     steps=  142 RMS= 0.68504E-02 Markov E=    -121.324253721706     t=     2677.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44230 E=    -120.971028381571     steps=   83 RMS= 0.53759E-02 Markov E=    -121.324253721706     t=     2677.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44231 E=    -119.853757607560     steps=   75 RMS= 0.78606E-02 Markov E=    -121.324253721706     t=     2677.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44232 E=    -120.288733211622     steps=   75 RMS= 0.68095E-02 Markov E=    -121.324253721706     t=     2677.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44233 E=    -121.115394529594     steps=   67 RMS= 0.78895E-02 Markov E=    -121.324253721706     t=     2677.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44234 E=    -120.872560779339     steps=   70 RMS= 0.61967E-02 Markov E=    -121.324253721706     t=     2677.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44235 E=    -121.110849696909     steps=   70 RMS= 0.67988E-02 Markov E=    -121.324253721706     t=     2678.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44236 E=    -121.488567850481     steps=   68 RMS= 0.58969E-02 Markov E=    -121.324253721706     t=     2678.0
guidesymopt> initial guidesym value for identity orientation=    -20.52730888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67301866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18056573     iterations=     8 aa    -0.111398E-01   -0.957282        -2.55110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56617444     iterations=    10 aa     -1.25391         1.12706        -1.27136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56487626     iterations=    15 aa      2.10654       -0.735734         1.02397    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67301866     iterations=    32 aa    -0.336456       -0.163844         2.12201    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18893880     iterations=    18 aa     -1.83082        -2.22939         1.40624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52152136     iterations=     8 aa     -1.57380       -0.760612         2.32424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98911264     iterations=    15 aa     0.642436        0.624006       -0.171371E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49577250     iterations=    12 aa      2.13322       -0.653440        -1.65374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67301866     iterations=    26 aa    -0.214200        0.222580       -0.370616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56487626     iterations=     6 aa    -0.362814         1.02509       -0.581321E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69915937     iterations=    12 aa    -0.551760        0.101510E-01     1.19347    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49577250     iterations=    11 aa     0.296602        -1.42123         1.34629    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18893880     iterations=    20 aa      1.30404         2.29909        -1.25252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91139974     iterations=    11 aa     0.543039        0.410238       -0.107712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23666410     iterations=     7 aa     -3.01045        0.458498        0.681387    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18893880     iterations=    13 aa      1.16854         2.33403        -1.21899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69915937     iterations=    17 aa    -0.244390        0.479226       -0.917411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69915937     iterations=     7 aa     0.327571E-01    -2.77132       -0.589251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56617444     iterations=     8 aa      1.58301       -0.376470       -0.491079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69915937     iterations=    16 aa      2.60891        0.996933        0.621445    
guidesymopt> BEST orientation guidesym value     -21.18893880     for aa      1.304035472         2.299088081        -1.252520187     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4885679     RMS=    0.5896944157E-02
guidesymcheck> mean and sd:         0.4247318180        0.2892434432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3501211393        1.3501211393       -3.6929717995
guidesymcheck> mean and sd:         0.4458579809        0.3386301964 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.4996816173        1.7390931185       -3.8015593871
      25        1.6796431934        2.2266412807       -3.9133661566
guidesymcheck> suggest replacing atom       25 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44237 E=     -120.4589053639 steps=   88 RMS= 0.79698E-02                               t=     2678.1
guidesymcheck> suggest replacing atom       55 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44238 E=     -120.3568634460 steps=   67 RMS= 0.74120E-02                               t=     2678.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44239 E=    -119.558350760931     steps=  119 RMS= 0.77286E-02 Markov E=    -121.488567850481     t=     2678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44240 E=    -121.077529566395     steps=   63 RMS= 0.53510E-02 Markov E=    -121.488567850481     t=     2678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44241 E=    -121.154154277702     steps=   74 RMS= 0.43468E-02 Markov E=    -121.488567850481     t=     2678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44242 E=    -120.678687668493     steps=   79 RMS= 0.77634E-02 Markov E=    -121.488567850481     t=     2678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44243 E=    -120.595308177845     steps=   92 RMS= 0.69634E-02 Markov E=    -121.488567850481     t=     2678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44244 E=    -120.905722231186     steps=   82 RMS= 0.58610E-02 Markov E=    -121.488567850481     t=     2678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44245 E=    -121.489203263037     steps=   94 RMS= 0.49778E-02 Markov E=    -121.488567850481     t=     2678.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44246 E=    -121.510606458113     steps=   78 RMS= 0.78779E-02 Markov E=    -121.489203263037     t=     2678.5
guidesymopt> initial guidesym value for identity orientation=    -20.62279562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69548058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00087512     iterations=     8 aa      2.61624        -1.57527         1.41356    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15780846     iterations=    13 aa     0.372636        -1.05430         1.85849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15780846     iterations=    16 aa    -0.665568       -0.675045       -0.184977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11750758     iterations=    15 aa     -2.03256        -1.83492         1.52476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11750758     iterations=    11 aa    -0.378192        -1.15447        -1.90158    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11750758     iterations=    21 aa      1.47844         2.10864        -1.40031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00087512     iterations=    13 aa      2.71775        -1.47855         1.41399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54755294     iterations=     8 aa      2.15641       -0.622795         1.11676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00087512     iterations=    14 aa     0.620633        0.643162        0.662764E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42983690     iterations=     7 aa      2.14610        0.309829         1.46035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11750758     iterations=    11 aa      1.10309       -0.979869E-01     1.34136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00087512     iterations=    16 aa    -0.197078         1.02940         1.83158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54755294     iterations=     8 aa     0.125227E-01     1.13002       -0.652886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62470724     iterations=    16 aa      1.60278       -0.302391       -0.408350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11750758     iterations=    13 aa     -2.33039       -0.497621         1.14382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42821576     iterations=     6 aa     0.167976        -2.06262        0.194368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56256918     iterations=    19 aa    -0.719272        -1.57483       -0.467606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11750758     iterations=    13 aa      1.04265       -0.253429         1.07272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11750758     iterations=    10 aa     -2.33029       -0.480579         1.13736    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69548058     iterations=    14 aa    -0.418061E-01   -0.138460         2.74490    
guidesymopt> BEST orientation guidesym value     -21.15780846     for aa    -0.6655684525       -0.6750450804       -0.1849770769     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5106065     RMS=    0.7877896428E-02
guidesymcheck> mean and sd:         0.4740063477        0.4040725139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0033079678        2.0033079678       -3.7134389421
guidesymcheck> mean and sd:         0.4262566261        0.3116679559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5269914224        2.6381623751       -3.5538656834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44247 E=    -120.778674281925     steps=  109 RMS= 0.71823E-02 Markov E=    -121.510606458113     t=     2678.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44248 E=    -120.101867677514     steps=  122 RMS= 0.73708E-02 Markov E=    -121.510606458113     t=     2678.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44249 E=    -121.455996100625     steps=  101 RMS= 0.68292E-02 Markov E=    -121.510606458113     t=     2678.7
guidesymopt> initial guidesym value for identity orientation=    -20.60885972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75923191    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75923191     iterations=    24 aa     -1.66962        -2.60915       -0.473367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92197750     iterations=    14 aa      2.03394       -0.907498        0.148793    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05658247     iterations=    12 aa     0.425707        -2.20078       -0.708056    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07169125     iterations=    11 aa     -1.32178        -1.82752        0.187789    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22877842     iterations=    12 aa     0.679815         2.40173        -1.08414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44083220     iterations=    20 aa     -1.90803       -0.161896        -1.22995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64631541     iterations=    10 aa     -1.44417       -0.541822        0.439434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07169125     iterations=    10 aa     -1.49897        -1.67770        0.772574E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64631541     iterations=     6 aa      1.45349        0.787348        0.635260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52391488     iterations=    13 aa      1.12777         1.10711         2.13300    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26224019     iterations=    16 aa     -1.01481       -0.160128        -1.35206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07169125     iterations=    10 aa     -1.55808        -1.62176        0.383348E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07169125     iterations=    14 aa     -2.40014        0.733084        -1.05166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67118646     iterations=    10 aa     -2.29391        0.798966E-01    -1.98376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47342670     iterations=    10 aa     -2.01098       -0.629913        -1.19051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22877842     iterations=    10 aa     -1.88454         1.20151        0.218484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07169125     iterations=    10 aa     0.741680        0.504720       -0.321272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67118646     iterations=    16 aa      1.29918        -1.37683         1.25851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92197750     iterations=    17 aa      2.29087        0.648268        0.869540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07169125     iterations=    26 aa    -0.650967         1.02869         2.48946    
guidesymopt> BEST orientation guidesym value     -21.26224019     for aa     -1.014812660       -0.1601283144        -1.352059138     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4559961     RMS=    0.6829163599E-02
guidesymcheck> mean and sd:         0.4633332080        0.3992782915 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0121413595        2.0121413595       -3.6783466186
guidesymcheck> mean and sd:         0.4270282261        0.3199048346 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4794836998        2.5218697861       -3.5783711439
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44250 E=    -121.069248721162     steps=  113 RMS= 0.57584E-02 Markov E=    -121.455996100625     t=     2678.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44251 E=    -121.511780145230     steps=   62 RMS= 0.75337E-02 Markov E=    -121.455996100625     t=     2678.9
guidesymopt> initial guidesym value for identity orientation=    -20.59385643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68702568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88458545     iterations=    11 aa    -0.967913       -0.621018         2.11778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67854217     iterations=    12 aa     0.184864        0.984721        -2.58789    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27490886     iterations=     9 aa     -2.20454       -0.422208         2.22065    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15809077     iterations=    10 aa      1.16283        0.216211         1.81123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68702568     iterations=    18 aa    -0.372098        -3.11414       -0.164879    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19070245     iterations=     7 aa    -0.667642       -0.667898       -0.196126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69231974     iterations=    10 aa    -0.490235        0.175466        0.602705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55605592     iterations=     7 aa      2.41357        0.127956         1.45775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68120829     iterations=     9 aa     0.305968       -0.863324         2.79468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59481783     iterations=    10 aa    -0.307460         1.42879        0.532648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27490886     iterations=    11 aa     -1.99744        0.172404         1.91484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04402138     iterations=    15 aa     0.967884        0.305962E-01    -1.35670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15809077     iterations=    10 aa     0.928371       -0.444841        0.682136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40117618     iterations=    10 aa     0.205603        0.736031       -0.719549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33915908     iterations=     8 aa     -2.70028       -0.210287         1.79572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72608726     iterations=    12 aa    -0.260839       -0.440442         3.21949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44725904     iterations=     8 aa     -1.84364        -1.55880        -1.80574    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72608726     iterations=    15 aa    -0.341554       -0.169096         2.08810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44725904     iterations=     7 aa      2.12589        0.216243         1.41427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35462677     iterations=    17 aa      1.93648         1.12595        0.483191    
guidesymopt> BEST orientation guidesym value     -21.19070245     for aa    -0.6676423601       -0.6678980302       -0.1961263012     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5117801     RMS=    0.7533660835E-02
guidesymcheck> mean and sd:         0.4736460706        0.4000992175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9046713757        1.9046713757       -3.6864609248
guidesymcheck> mean and sd:         0.4273971433        0.3144811154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4508416856        2.5582606251       -3.5618510571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44252 E=    -119.796346916298     steps=  126 RMS= 0.60806E-02 Markov E=    -121.511780145230     t=     2679.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44253 E=    -119.429154266288     steps=  102 RMS= 0.77136E-02 Markov E=    -121.511780145230     t=     2679.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44254 E=    -119.669904095908     steps=   70 RMS= 0.65770E-02 Markov E=    -121.511780145230     t=     2679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44255 E=    -119.758549293231     steps=   58 RMS= 0.64366E-02 Markov E=    -121.511780145230     t=     2679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44256 E=    -120.620476425875     steps=  136 RMS= 0.65280E-02 Markov E=    -121.511780145230     t=     2679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44257 E=    -120.934910463745     steps=   62 RMS= 0.71412E-02 Markov E=    -121.511780145230     t=     2679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44258 E=    -120.414061400517     steps=   75 RMS= 0.69735E-02 Markov E=    -121.511780145230     t=     2679.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44259 E=    -120.773922152181     steps=   68 RMS= 0.74757E-02 Markov E=    -121.511780145230     t=     2679.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44260 E=    -120.950936015505     steps=  172 RMS= 0.77355E-02 Markov E=    -121.511780145230     t=     2679.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44261 E=    -120.518773411930     steps=  107 RMS= 0.45370E-02 Markov E=    -121.511780145230     t=     2679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44262 E=    -121.512458511092     steps=   81 RMS= 0.74272E-02 Markov E=    -121.511780145230     t=     2679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44263 E=    -121.513066639981     steps=   88 RMS= 0.45806E-02 Markov E=    -121.512458511092     t=     2679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44264 E=    -121.037214840132     steps=   59 RMS= 0.63555E-02 Markov E=    -121.513066639981     t=     2679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44265 E=    -121.512062165508     steps=   57 RMS= 0.79313E-02 Markov E=    -121.513066639981     t=     2679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44266 E=    -120.574764101805     steps=  145 RMS= 0.71183E-02 Markov E=    -121.512062165508     t=     2679.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44267 E=    -120.535794905975     steps=   90 RMS= 0.79148E-02 Markov E=    -121.512062165508     t=     2679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44268 E=    -121.024464340016     steps=  112 RMS= 0.72730E-02 Markov E=    -121.512062165508     t=     2679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44269 E=    -119.821221871375     steps=   88 RMS= 0.64767E-02 Markov E=    -121.512062165508     t=     2679.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44270 E=    -121.455785221029     steps=   58 RMS= 0.68356E-02 Markov E=    -121.512062165508     t=     2679.9
guidesymopt> initial guidesym value for identity orientation=    -20.62325827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76978425    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26742155     iterations=    10 aa     -1.54882         2.10548         1.28626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07329853     iterations=    25 aa     -1.79541         2.31241        -1.38557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23617734     iterations=    22 aa     0.847236       -0.374712        0.653672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51158579     iterations=     6 aa    -0.872954         2.14016        -1.83697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.23617734     iterations=    17 aa     0.395411       -0.838986       -0.673032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45089076     iterations=    10 aa     -1.09271        -2.20419       -0.513181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50012147     iterations=    13 aa      1.62816        -1.92079        -2.02900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45485671     iterations=    14 aa     -1.44080        0.824609         2.30918    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26742155     iterations=    11 aa    -0.630121       -0.699079       -0.947745E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26742155     iterations=    18 aa      2.39220        -1.00035        -1.26472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71892667     iterations=    18 aa    -0.504092       -0.577233         2.92537    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23617734     iterations=    11 aa    -0.625115         2.20860       -0.563525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41872050     iterations=     9 aa    -0.535392        -1.08617       -0.781196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50563377     iterations=    10 aa     -1.92713        0.253240        0.485595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07329853     iterations=    17 aa      1.02663       -0.385761        -2.08521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07329853     iterations=    23 aa     -2.41079        0.207328       -0.872981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23617734     iterations=    18 aa     0.971682        0.941719         2.76961    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26742155     iterations=    12 aa    -0.485003       -0.809608        0.263821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64121636     iterations=    16 aa      1.78015        -1.01380         1.63602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94044791     iterations=    17 aa    -0.820015E-02     1.08236        -1.84917    
guidesymopt> BEST orientation guidesym value     -21.26742155     for aa    -0.6301214753       -0.6990792624       -0.9477449444E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4557852     RMS=    0.6835610614E-02
guidesymcheck> mean and sd:         0.4637340544        0.4029619643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0396043494        2.0396043494       -3.6786247376
guidesymcheck> mean and sd:         0.4250812245        0.3181447553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4448900046        2.5457212559       -3.5778847616
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44271 E=    -119.755792955898     steps=  137 RMS= 0.61571E-02 Markov E=    -121.455785221029     t=     2680.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44272 E=    -121.512922145485     steps=   54 RMS= 0.67344E-02 Markov E=    -121.455785221029     t=     2680.1
guidesymopt> initial guidesym value for identity orientation=    -20.58785026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66629868    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47946131     iterations=    10 aa      1.95663       -0.832022        -1.59605    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14783147     iterations=    10 aa      1.98542         1.86324        -1.53991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46603398     iterations=    14 aa     0.578622        -1.16979        -1.07466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38480997     iterations=    12 aa     -1.96940        0.333090        -2.27343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64120533     iterations=     9 aa      1.20241         1.24982         1.10243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03229341     iterations=    27 aa     -2.41566        0.452856       -0.952553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46603398     iterations=     6 aa    -0.197922         2.13927        -1.26989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38480997     iterations=    13 aa     -1.96803        0.327941        -2.27049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38480997     iterations=    14 aa      2.15927       -0.270208E-01    -1.84106    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14783147     iterations=    12 aa     -2.02497        0.760968        0.555656    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18615615     iterations=     9 aa    -0.840490       -0.471220       -0.700718    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18615615     iterations=    11 aa      1.83161        -2.38207        -1.48820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46603398     iterations=    11 aa     0.877921       -0.887326       -0.523375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68017289     iterations=     8 aa    -0.607660       -0.180912       -0.304634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41743652     iterations=    12 aa      1.26590         2.60698       -0.594400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19228230     iterations=    11 aa      2.99674        0.164774       -0.626454    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14783147     iterations=    12 aa     -1.13505         1.78941       -0.208287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14783147     iterations=    20 aa     -1.93934        0.920217        0.459155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19228230     iterations=    10 aa     -1.00292         2.57221        0.280958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14783147     iterations=    10 aa    -0.570464        -1.16249        -2.13058    
guidesymopt> BEST orientation guidesym value     -21.18615615     for aa      1.831614256        -2.382066648        -1.488197465     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5129221     RMS=    0.6734419987E-02
guidesymcheck> mean and sd:         0.4271116088        0.3142209837 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4486818338        1.4486818338       -3.5654616950
guidesymcheck> mean and sd:         0.4741924761        0.4014689439 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9117426056        2.8874448831       -3.6883223665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44273 E=    -121.334882662743     steps=   70 RMS= 0.62113E-02 Markov E=    -121.512922145485     t=     2680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44274 E=    -120.332601488062     steps=   66 RMS= 0.70492E-02 Markov E=    -121.512922145485     t=     2680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44275 E=    -120.906226650633     steps=   64 RMS= 0.79500E-02 Markov E=    -121.512922145485     t=     2680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44276 E=    -118.831880707562     steps=   82 RMS= 0.69717E-02 Markov E=    -121.512922145485     t=     2680.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44277 E=    -121.512516953326     steps=   80 RMS= 0.75478E-02 Markov E=    -121.512922145485     t=     2680.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44278 E=    -121.512825740146     steps=  108 RMS= 0.61360E-02 Markov E=    -121.512516953326     t=     2680.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44279 E=    -121.512972700181     steps=   76 RMS= 0.68940E-02 Markov E=    -121.512825740146     t=     2680.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44280 E=    -119.547460571839     steps=   97 RMS= 0.64780E-02 Markov E=    -121.512972700181     t=     2680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44281 E=    -121.423463865309     steps=  112 RMS= 0.75834E-02 Markov E=    -121.512972700181     t=     2680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44282 E=    -120.919544149077     steps=   62 RMS= 0.47515E-02 Markov E=    -121.512972700181     t=     2680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44283 E=    -120.921981346052     steps=   68 RMS= 0.79047E-02 Markov E=    -121.512972700181     t=     2680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44284 E=    -121.512274178159     steps=   57 RMS= 0.78262E-02 Markov E=    -121.512972700181     t=     2680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44285 E=    -120.350281197700     steps=   71 RMS= 0.72233E-02 Markov E=    -121.512274178159     t=     2680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44286 E=    -121.512146435966     steps=   74 RMS= 0.69632E-02 Markov E=    -121.512274178159     t=     2680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44287 E=    -121.317349222923     steps=   59 RMS= 0.67008E-02 Markov E=    -121.512146435966     t=     2680.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44288 E=    -121.387340625515     steps=   68 RMS= 0.55699E-02 Markov E=    -121.512146435966     t=     2680.8
guidesymopt> initial guidesym value for identity orientation=    -20.61875016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87375343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75656123     iterations=     9 aa    -0.761749        0.859162        0.629574    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26948067     iterations=    14 aa     -1.36359         2.18371         1.23887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11643087     iterations=    10 aa     -2.40382        0.418773       -0.945809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72817716     iterations=    10 aa     0.182918        -1.72297        0.339960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48685284     iterations=     9 aa    -0.859535        0.336518         2.00601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63512142     iterations=     9 aa    -0.320903        -1.46771         1.63705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72817716     iterations=    17 aa      1.33714        -1.36721         1.28725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29379044     iterations=    10 aa     -1.00197         2.55973       -0.787653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87375343     iterations=     8 aa     0.951104        -2.84192       -0.165321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07332659     iterations=     5 aa    -0.995384        0.271644        0.910227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11643087     iterations=    13 aa     0.397902        0.828092        0.676506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68332112     iterations=     7 aa    -0.391333       -0.501898        0.974931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24910645     iterations=    19 aa     0.817513       -0.484275        0.426511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72817716     iterations=     8 aa      2.10897       -0.675918         1.87233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83188435     iterations=     9 aa     0.381827         1.50565        -2.63818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11643087     iterations=    10 aa    -0.216361        -2.34873        0.750705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24910645     iterations=    16 aa     0.573216       -0.752313       -0.285171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68332112     iterations=    12 aa    -0.379088       -0.514963         1.02834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11643087     iterations=    13 aa     0.682847        -2.41941         1.07440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72817716     iterations=    21 aa      2.12762       -0.651732         1.88567    
guidesymopt> BEST orientation guidesym value     -21.26948067     for aa     -1.363589321         2.183712793         1.238869585     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3873406     RMS=    0.5569852131E-02
guidesymcheck> mean and sd:         0.4298403934        0.3201819504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5004314587        1.5004314587       -3.5556241949
guidesymcheck> mean and sd:         0.4631857075        0.3832450897 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6373777959        2.2356539326       -3.6661369131
      39        1.7629117870        2.6908968405       -3.5903020582
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44289 E=     -119.6765126567 steps=   46 RMS= 0.60084E-02                               t=     2680.9
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44290 E=     -119.5797635252 steps=   43 RMS= 0.56963E-02                               t=     2680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44291 E=    -119.860949778606     steps=  172 RMS= 0.71513E-02 Markov E=    -121.387340625515     t=     2681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44292 E=    -121.383034677824     steps=   58 RMS= 0.59295E-02 Markov E=    -121.387340625515     t=     2681.0
guidesymopt> initial guidesym value for identity orientation=    -20.62815842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86766003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24794971     iterations=    20 aa     -1.61540        -2.49288         1.50648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05107777     iterations=    18 aa      2.31634        0.337226         1.00794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68239666     iterations=     7 aa      2.42988        0.712752       -0.827293E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33217075     iterations=    16 aa      2.33354        -1.24409        -1.29954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13797462     iterations=    16 aa     0.440352        0.811491        0.584317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76652535     iterations=     8 aa     0.156636E-01    -2.34796        -2.26918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13797462     iterations=    11 aa    -0.586328E-01     1.02440         1.60336    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.33217075     iterations=     9 aa      1.18317       -0.876141         2.91750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76652535     iterations=     9 aa      1.49331        0.631099        0.471265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46458344     iterations=     8 aa     -2.02301        0.739631        -1.87072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13797462     iterations=    18 aa    -0.709326         1.04617         2.55238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81837359     iterations=     9 aa    -0.754208        0.832455       -0.523256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27264527     iterations=     7 aa     -2.70084       -0.741881        0.140581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86766003     iterations=    13 aa    -0.695832E-01    0.176997        -1.29323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76652535     iterations=     6 aa     0.141116         2.10122         2.01636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58184630     iterations=    19 aa      2.14630        0.390572         1.53305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13797462     iterations=    24 aa     -1.07702         3.00588        -1.42761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05107777     iterations=     9 aa     -1.07581        -2.27720        -1.29774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05107777     iterations=    16 aa    -0.905744        0.450075        0.562232    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13797462     iterations=     9 aa      1.50755        -2.23862         1.30048    
guidesymopt> BEST orientation guidesym value     -21.33217075     for aa      1.183174243       -0.8761407556         2.917496072     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3830347     RMS=    0.5929525108E-02
guidesymcheck> mean and sd:         0.4569160345        0.3902570069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6469860672        1.6469860672       -3.6651453020
      39        1.8901965712        1.8901965712       -3.5732652164
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44293 E=     -120.2325468044 steps=  110 RMS= 0.73729E-02                               t=     2681.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44294 E=     -119.5794994509 steps=   42 RMS= 0.62913E-02                               t=     2681.1
guidesymcheck> mean and sd:         0.4192336189        0.3120355554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4564263180        2.7166449259       -3.5183220709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44295 E=    -119.184785024229     steps=  108 RMS= 0.68164E-02 Markov E=    -121.383034677824     t=     2681.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44296 E=    -121.108013977171     steps=  123 RMS= 0.61198E-02 Markov E=    -121.383034677824     t=     2681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44297 E=    -121.383653323015     steps=   52 RMS= 0.42156E-02 Markov E=    -121.383034677824     t=     2681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44298 E=    -119.698214466566     steps=   95 RMS= 0.77406E-02 Markov E=    -121.383653323015     t=     2681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44299 E=    -120.532716698637     steps=   81 RMS= 0.71297E-02 Markov E=    -121.383653323015     t=     2681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44300 E=    -120.094028909078     steps=   86 RMS= 0.67232E-02 Markov E=    -121.383653323015     t=     2681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44301 E=    -120.141820736382     steps=   92 RMS= 0.79371E-02 Markov E=    -121.383653323015     t=     2681.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44302 E=    -121.382926854961     steps=   56 RMS= 0.76183E-02 Markov E=    -121.383653323015     t=     2681.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44303 E=    -119.704082873344     steps=   91 RMS= 0.63250E-02 Markov E=    -121.382926854961     t=     2681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44304 E=    -120.575102961738     steps=   65 RMS= 0.71255E-02 Markov E=    -121.382926854961     t=     2681.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44305 E=    -120.546275427994     steps=   67 RMS= 0.72440E-02 Markov E=    -121.382926854961     t=     2681.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44306 E=    -120.372143299575     steps=   75 RMS= 0.60837E-02 Markov E=    -121.382926854961     t=     2681.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44307 E=    -120.891028647119     steps=  140 RMS= 0.59882E-02 Markov E=    -121.382926854961     t=     2681.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44308 E=    -120.995188448370     steps=  105 RMS= 0.72796E-02 Markov E=    -121.382926854961     t=     2681.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44309 E=    -121.190830441465     steps=   87 RMS= 0.68940E-02 Markov E=    -121.382926854961     t=     2681.9
guidesymopt> initial guidesym value for identity orientation=    -20.62220281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90103293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47533690     iterations=     7 aa     -1.87253        0.892477        -1.53185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50967610     iterations=    10 aa      1.67509        0.627299       -0.583124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38294823     iterations=    10 aa     -1.07512        0.119977        -1.77688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49890296     iterations=     9 aa    -0.115537        -1.30879        0.393011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09367305     iterations=    10 aa    -0.310133E-01    -2.29581       -0.908322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66166901     iterations=    10 aa      1.59770        0.866734        0.172863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66166901     iterations=    13 aa     0.717478         1.84103         1.13397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.34039764     iterations=    28 aa     -2.34491       -0.389623         1.01573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72954784     iterations=     6 aa    -0.109471         2.05954         2.03443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37997970     iterations=    12 aa     0.189675       -0.432101         1.27943    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38294823     iterations=    10 aa      1.07271         1.94499        0.231331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65248173     iterations=    12 aa     -1.51435        -1.34432       -0.931214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76969693     iterations=    12 aa     -1.41501        -1.79606        -1.18893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09367305     iterations=    12 aa    -0.714291        0.698461       -0.166315E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73140957     iterations=     8 aa     0.147580        -2.35923        -2.17121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.34039764     iterations=     8 aa    -0.772810        -1.10121        -2.51159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.34039764     iterations=    12 aa     -1.61447       -0.816079        -3.24439    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38294823     iterations=    11 aa    -0.340217E-01    -1.00024         1.25265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09736128     iterations=    13 aa     -2.34906       -0.166471E-01   -0.805043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.34039764     iterations=     6 aa     0.790108       -0.572213        0.277086    
guidesymopt> BEST orientation guidesym value     -21.38294823     for aa     -1.075117098        0.1199767215        -1.776882181     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1908304     RMS=    0.6894014597E-02
guidesymcheck> mean and sd:         0.4432864554        0.3869757845 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6136527138        1.6136527138       -3.7174956393
      39        2.0589395192        2.0589395192       -3.6905782063
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44310 E=     -119.8665601757 steps=   54 RMS= 0.55255E-02                               t=     2682.0
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44311 E=     -119.4475946962 steps=   60 RMS= 0.73624E-02                               t=     2682.0
guidesymcheck> mean and sd:         0.4140253183        0.3044171887 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44312 E=    -118.367633925548     steps=   75 RMS= 0.69737E-02 Markov E=    -121.190830441465     t=     2682.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44313 E=    -120.115292211596     steps=   95 RMS= 0.52895E-02 Markov E=    -121.190830441465     t=     2682.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44314 E=    -120.254423348340     steps=  156 RMS= 0.66367E-02 Markov E=    -121.190830441465     t=     2682.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44315 E=    -121.383626598435     steps=   83 RMS= 0.37275E-02 Markov E=    -121.190830441465     t=     2682.2
guidesymopt> initial guidesym value for identity orientation=    -20.61835944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89610520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83459343     iterations=     8 aa     -1.00096        0.637600       -0.486612    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74300561     iterations=     7 aa    -0.924267        -1.47184         1.42133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70181011     iterations=     9 aa    -0.600668       -0.162720       -0.293208    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16019759     iterations=    10 aa     0.402135        -2.43944        0.959327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69756952     iterations=    13 aa     0.262727        -1.71397        0.411984    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32080737     iterations=    30 aa    -0.254253        -1.06171        -1.91082    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32080737     iterations=    24 aa     -2.18642        0.637556        0.519625    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32080737     iterations=    18 aa    -0.772083        -1.04192        -2.60915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66850554     iterations=     8 aa    -0.840151         2.30351       -0.164759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39806701     iterations=    17 aa      1.31485       -0.517216         2.03665    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32080737     iterations=    17 aa     0.798204       -0.465819        0.439404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66850554     iterations=    19 aa     0.782618       -0.121186         1.68271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69756952     iterations=    13 aa     -1.96117        0.371201         2.30615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16019759     iterations=     8 aa      1.05519        -2.38029         1.15315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25445349     iterations=     8 aa      2.07242       -0.439782         1.57636    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32080737     iterations=    14 aa     -2.19584        0.613585        0.531369    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32080737     iterations=    12 aa     -1.39473         1.73908       -0.142450    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33355840     iterations=    10 aa      2.35971        -1.12579        -1.27346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32080737     iterations=    16 aa     -1.06544         1.97863       -0.340069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69756952     iterations=    13 aa     -1.98536        0.336758         2.32890    
guidesymopt> BEST orientation guidesym value     -21.33355840     for aa      2.359705330        -1.125789622        -1.273463072     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3836266     RMS=    0.3727474866E-02
guidesymcheck> mean and sd:         0.4202501350        0.3136303376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4491283133        1.4491283133       -3.5953892904
guidesymcheck> mean and sd:         0.4572714029        0.3919181576 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6455341158        2.2480666627       -3.6630720069
      39        1.9068257575        2.8568307404       -3.5699498829
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44316 E=     -120.1405165803 steps=   80 RMS= 0.61936E-02                               t=     2682.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44317 E=     -119.5789332395 steps=   42 RMS= 0.69041E-02                               t=     2682.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44318 E=    -120.107072775716     steps=   87 RMS= 0.61252E-02 Markov E=    -121.383626598435     t=     2682.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44319 E=    -119.672993780975     steps=  101 RMS= 0.71814E-02 Markov E=    -121.383626598435     t=     2682.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44320 E=    -120.526111281382     steps=   92 RMS= 0.74051E-02 Markov E=    -121.383626598435     t=     2682.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44321 E=    -121.458180456610     steps=   62 RMS= 0.63002E-02 Markov E=    -121.383626598435     t=     2682.5
guidesymopt> initial guidesym value for identity orientation=    -20.64774534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78186110    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78186110     iterations=    14 aa      1.57973         2.69812        0.474328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46347770     iterations=    10 aa     -2.58582        0.907203        0.333074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66407501     iterations=     7 aa      1.47226        0.738775        0.580126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71121744     iterations=     9 aa      1.58706        -2.11541       -0.182848    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25865906     iterations=    11 aa     -1.23443         2.21864         1.19949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65652719     iterations=     7 aa      2.46371       -0.934627       -0.623698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41380719     iterations=    10 aa    -0.652835         1.88143        0.454472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22045385     iterations=    14 aa     -1.30805         1.81509       -0.190289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62217438     iterations=    23 aa     -1.52742        0.857489         1.85070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47011106     iterations=     8 aa      1.68158       -0.319755        -1.80813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06285136     iterations=    11 aa     -1.72801        -2.09118        -1.46138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76996710     iterations=    11 aa     0.812822        0.435058        -1.18310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78186110     iterations=    16 aa    -0.328934       -0.589191E-01     1.53913    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25865906     iterations=    12 aa     -1.06372       -0.292684E-02    -1.61505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06220655     iterations=    11 aa     0.532058        0.712564        0.293077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06220655     iterations=    16 aa      2.90725        -1.27118         1.39429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22045385     iterations=    16 aa     -1.83819         1.27422        0.180734    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25865906     iterations=    14 aa    -0.632841       -0.695226       -0.940413E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67613428     iterations=    25 aa     -1.44167         1.98503        0.490658E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06285136     iterations=    12 aa     0.408058        -2.20679       -0.717516    
guidesymopt> BEST orientation guidesym value     -21.25865906     for aa     -1.234432873         2.218644065         1.199486920     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4581805     RMS=    0.6300224907E-02
guidesymcheck> mean and sd:         0.4245714846        0.3150831157 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4641909387        0.4026047474 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.0554099139        3.0893572555       -3.6881579158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44322 E=    -120.977610432025     steps=   97 RMS= 0.58803E-02 Markov E=    -121.458180456610     t=     2682.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44323 E=    -120.929139074139     steps=   74 RMS= 0.69584E-02 Markov E=    -121.458180456610     t=     2682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44324 E=    -120.748841436845     steps=   76 RMS= 0.71441E-02 Markov E=    -121.458180456610     t=     2682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44325 E=    -120.704045185924     steps=   90 RMS= 0.53760E-02 Markov E=    -121.458180456610     t=     2682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44326 E=    -120.130573909914     steps=   65 RMS= 0.75421E-02 Markov E=    -121.458180456610     t=     2682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44327 E=    -119.747684490273     steps=   65 RMS= 0.78150E-02 Markov E=    -121.458180456610     t=     2682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44328 E=    -121.110717106692     steps=  110 RMS= 0.56055E-02 Markov E=    -121.458180456610     t=     2682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44329 E=    -119.444863540387     steps=   98 RMS= 0.79503E-02 Markov E=    -121.458180456610     t=     2682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44330 E=    -121.511903331884     steps=   77 RMS= 0.53906E-02 Markov E=    -121.458180456610     t=     2683.0
guidesymopt> initial guidesym value for identity orientation=    -20.60734993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72775833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41599208     iterations=    10 aa    -0.290817E-02    0.753120       -0.197318    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72775833     iterations=    13 aa      1.97450        -2.34063       -0.115705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46859151     iterations=    21 aa     -1.54280        0.534176        -1.79652    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13317368     iterations=    15 aa     -1.17449         1.78743       -0.185410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04442941     iterations=    28 aa     -1.91801         2.11221        -1.34998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90078559     iterations=    16 aa      2.32293        0.396883         1.01335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04442941     iterations=    14 aa    -0.125392        -2.38544        0.781853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28273349     iterations=    11 aa    -0.416458        -1.53722       -0.680520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04442941     iterations=    10 aa     -1.51117        -1.67928        0.891865E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59417050     iterations=     8 aa     -1.31595         1.03136         1.62927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04442941     iterations=    11 aa     -2.15458       -0.787014       -0.427015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59417050     iterations=    25 aa      1.91231       -0.870666         1.75077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90078559     iterations=    24 aa      1.45695        -1.58945       -0.822878E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04442941     iterations=    12 aa    -0.821804E-01     1.00350         1.66395    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13317368     iterations=     8 aa     0.707770       -0.718727        0.705956E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37295027     iterations=    10 aa     0.326145        -1.12170        -2.84445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68257726     iterations=    17 aa    -0.402629        0.353437       -0.219752E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90078559     iterations=    17 aa      1.34588         2.73051         1.56357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04442941     iterations=     9 aa     0.994641       -0.131494        -1.64205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46239538     iterations=     7 aa      2.05074       -0.133711         1.22400    
guidesymopt> BEST orientation guidesym value     -21.13317368     for aa     0.7077700752       -0.7187271459        0.7059555913E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5119033     RMS=    0.5390566093E-02
guidesymcheck> mean and sd:         0.4274663601        0.3387272513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9522562387        1.9522562387       -3.8775344964
guidesymcheck> mean and sd:         0.4082615207        0.2821108899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3692929951        2.4244466101       -3.4962313927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44331 E=    -121.035646861415     steps=  136 RMS= 0.59303E-02 Markov E=    -121.511903331884     t=     2683.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44332 E=    -119.652645643661     steps=   92 RMS= 0.74328E-02 Markov E=    -121.511903331884     t=     2683.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44333 E=    -119.562661356812     steps=  141 RMS= 0.49126E-02 Markov E=    -121.511903331884     t=     2683.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44334 E=    -119.780645073201     steps=   62 RMS= 0.76244E-02 Markov E=    -121.511903331884     t=     2683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44335 E=    -120.780553954355     steps=   69 RMS= 0.58980E-02 Markov E=    -121.511903331884     t=     2683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44336 E=    -121.391927849224     steps=   76 RMS= 0.63840E-02 Markov E=    -121.511903331884     t=     2683.4
guidesymopt> initial guidesym value for identity orientation=    -20.52149760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13888857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61714524     iterations=    10 aa     0.808343         1.55448        -2.96894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95992565     iterations=    11 aa    -0.456539         1.06092         2.21155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70106666     iterations=    13 aa     0.403402         1.18838        -2.34089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61492759     iterations=    11 aa      1.03452         2.95192        0.168323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80243373     iterations=    17 aa      2.20924       -0.387332        0.665038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41887476     iterations=     9 aa    -0.324376        0.476075       -0.606877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31346130     iterations=     7 aa     0.543488        -1.64944        0.608798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13920496     iterations=    10 aa     -2.36041         1.64881       -0.288466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23441497     iterations=    15 aa    -0.187997         1.06764        0.441556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33266509     iterations=     9 aa    -0.465707        0.993609        0.155574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31346130     iterations=    13 aa     -1.89588       -0.680425        -1.60571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61492759     iterations=    13 aa    -0.764255E-01    0.850458E-01    -1.17134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80765787     iterations=    10 aa     0.459798        0.536968        0.914003E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38845481     iterations=     8 aa     -1.43297       -0.237876       -0.945830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61492759     iterations=    16 aa    -0.471502E-01   -0.158773         3.06481    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13888857     iterations=    11 aa    -0.102302         2.23028       -0.809965    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13888857     iterations=    12 aa     0.329029        -1.00086       -0.782199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34415389     iterations=    11 aa      1.28078         1.30285       -0.235205    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23560995     iterations=    11 aa     0.895663       -0.925619         1.41027    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13888857     iterations=    11 aa     -1.18182         1.76430       -0.187305    
guidesymopt> BEST orientation guidesym value     -21.13888857     for aa     0.9482925000       -0.4448168117        0.6990630133     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3919278     RMS=    0.6384001514E-02
guidesymcheck> mean and sd:         0.4208291015        0.3209778739 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5078368382        1.5078368382       -3.5050100267
guidesymcheck> mean and sd:         0.4285886962        0.3502258519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8665313530        3.1572694023       -3.5889703909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44337 E=    -120.528118534225     steps=   56 RMS= 0.71290E-02 Markov E=    -121.391927849224     t=     2683.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44338 E=    -121.512744484539     steps=  111 RMS= 0.65206E-02 Markov E=    -121.391927849224     t=     2683.5
guidesymopt> initial guidesym value for identity orientation=    -20.59593881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64068042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05076744     iterations=    10 aa    -0.786580        -1.08494         2.73121    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14504387     iterations=    16 aa     0.794973        -1.01013         2.43981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54585875     iterations=     7 aa      1.53048         1.01396        0.367037    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11842136     iterations=    11 aa      1.03345        -1.91825       -0.381894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25560750     iterations=    14 aa      1.46582         1.16022        -1.90142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49524208     iterations=    16 aa     0.150673        -1.42526        -1.65935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37430107     iterations=    17 aa    -0.878659       -0.353795        0.629488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52600222     iterations=    12 aa     0.839361        -1.56195        0.883840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05576770     iterations=     9 aa      1.00851       -0.132939        -1.65268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65667215     iterations=    17 aa    -0.412613        0.238076        0.168378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37430107     iterations=    10 aa      1.19449         2.14201         1.04820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40275389     iterations=    10 aa     0.483006        -1.80810         1.24678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11842136     iterations=    12 aa     -1.10220       -0.705670         2.35173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65667215     iterations=    13 aa      2.56602       -0.780064        0.200887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47821211     iterations=     9 aa     -2.10456       -0.973610        0.202119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42583598     iterations=     9 aa      1.82935         2.36360       -0.664402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64068042     iterations=     8 aa    -0.530379E-01   -0.604649E-01     1.01630    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14504387     iterations=     8 aa     -1.14604        0.544272        -2.39220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09461898     iterations=     9 aa     -1.82721        -2.15704         1.64523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56616098     iterations=     8 aa      1.37552        0.958763        0.826963    
guidesymopt> BEST orientation guidesym value     -21.14504387     for aa     -1.146042895        0.5442721546        -2.392202556     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5127445     RMS=    0.6520592041E-02
guidesymcheck> mean and sd:         0.4675760303        0.3748261683 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518159132        0.3844951849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.3683247488        3.9005922579       -3.6970461118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44339 E=    -121.512921949315     steps=   64 RMS= 0.47665E-02 Markov E=    -121.512744484539     t=     2683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44340 E=    -121.511294055579     steps=   78 RMS= 0.64616E-02 Markov E=    -121.512921949315     t=     2683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44341 E=    -121.511690856791     steps=   58 RMS= 0.51320E-02 Markov E=    -121.511294055579     t=     2683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44342 E=    -121.457423073186     steps=   64 RMS= 0.65704E-02 Markov E=    -121.511690856791     t=     2683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44343 E=    -121.513162632914     steps=   71 RMS= 0.38012E-02 Markov E=    -121.511690856791     t=     2683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44344 E=    -119.721356168185     steps=   88 RMS= 0.76690E-02 Markov E=    -121.513162632914     t=     2683.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44345 E=    -121.017690778138     steps=  101 RMS= 0.78403E-02 Markov E=    -121.513162632914     t=     2683.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44346 E=    -120.511624672725     steps=   86 RMS= 0.74461E-02 Markov E=    -121.513162632914     t=     2683.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44347 E=    -120.150620759802     steps=   80 RMS= 0.72315E-02 Markov E=    -121.513162632914     t=     2683.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44348 E=    -119.095692477165     steps=  143 RMS= 0.66984E-02 Markov E=    -121.513162632914     t=     2684.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44349 E=    -121.457924204077     steps=   80 RMS= 0.71170E-02 Markov E=    -121.513162632914     t=     2684.0
guidesymopt> initial guidesym value for identity orientation=    -20.63312501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77789980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22309100     iterations=    14 aa      1.05593        0.425544         2.10572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45149998     iterations=     8 aa     -2.65685        0.734518        0.370177    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25339443     iterations=     9 aa      1.22261         1.82504        0.104724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.22309100     iterations=    20 aa      1.95255         2.02843        -1.39017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66702228     iterations=    14 aa     0.572706        -1.65531        0.662353    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59813771     iterations=    16 aa    -0.210284         1.12488       -0.326228    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25339443     iterations=     7 aa      1.39842         1.69158       -0.828140E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25339443     iterations=    10 aa    -0.941576E-01   -0.995714         1.08487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77789980     iterations=    35 aa     0.928569         3.06007        0.470796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22309100     iterations=    24 aa    -0.687345        -1.05391        -2.50232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06739874     iterations=     9 aa     -1.99074        -1.08583       -0.287229    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25339443     iterations=    11 aa    -0.857497       -0.455229       -0.736808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46010402     iterations=    10 aa     -1.23524         1.36403         2.14194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06739874     iterations=    16 aa      1.01708       -0.572289        -2.34493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06454856     iterations=    10 aa     0.847054        -2.01996       -0.484429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41360445     iterations=    13 aa     0.762570        0.189197        0.607672E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45149998     iterations=    13 aa     -2.48241         1.13385        0.282611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22309100     iterations=     8 aa     -1.10402         1.95229       -0.314527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06739874     iterations=    13 aa     0.395127        0.817084        0.656529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22309100     iterations=    26 aa    -0.136782        -1.04614        -1.71627    
guidesymopt> BEST orientation guidesym value     -21.25339443     for aa    -0.9415755925E-01   -0.9957137496         1.084867086     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4579242     RMS=    0.7117043190E-02
guidesymcheck> mean and sd:         0.4651372574        0.4007250829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.0935656154        2.0935656154       -3.6903626433
guidesymcheck> mean and sd:         0.4293395893        0.3162498692 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44350 E=    -120.528423723088     steps=   94 RMS= 0.51466E-02 Markov E=    -121.457924204077     t=     2684.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44351 E=    -121.455395512612     steps=   69 RMS= 0.69484E-02 Markov E=    -121.457924204077     t=     2684.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44352 E=    -121.457782512097     steps=   84 RMS= 0.75090E-02 Markov E=    -121.455395512612     t=     2684.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44353 E=    -120.597000258142     steps=   70 RMS= 0.55761E-02 Markov E=    -121.457782512097     t=     2684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44354 E=    -120.891183060023     steps=   79 RMS= 0.62026E-02 Markov E=    -121.457782512097     t=     2684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44355 E=    -121.175511668209     steps=   67 RMS= 0.72558E-02 Markov E=    -121.457782512097     t=     2684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44356 E=    -121.333002086373     steps=   73 RMS= 0.62630E-02 Markov E=    -121.457782512097     t=     2684.4
guidesymopt> initial guidesym value for identity orientation=    -20.75545153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93333015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80188932     iterations=     9 aa    -0.351553         2.01149        -2.18646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73525228     iterations=     9 aa    -0.826562        -1.99444       -0.907751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49172276     iterations=    15 aa     0.676944        -1.37635         1.19067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80188932     iterations=    12 aa     -1.20640        -1.02708         1.01112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85266307     iterations=    11 aa    -0.174353        0.922374         1.13867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76747055     iterations=    15 aa    -0.468052       -0.416277        0.639157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49172276     iterations=     7 aa     0.909292        -1.30384         1.42802    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30500158     iterations=    11 aa      1.60612         1.51080       -0.110743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80188932     iterations=    15 aa      1.64542        0.109078E-02   -0.106897    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39045053     iterations=     9 aa     0.897904       -0.464227        0.604637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60534413     iterations=     9 aa      1.78557        0.388354       -0.121473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06626315     iterations=    20 aa    -0.535777E-01     1.07919        -1.34992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82531141     iterations=     8 aa      1.61533        -2.04335       -0.103776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15755108     iterations=     7 aa     0.804683        0.382638       -0.624927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30500158     iterations=    15 aa      1.32811         1.75880        0.781958E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54376343     iterations=    11 aa      1.05899         1.41397        0.262273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15755108     iterations=    26 aa     -2.40450        0.168972E-01   -0.795591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66687203     iterations=    10 aa      1.44587        0.777448        -1.50524    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39045053     iterations=    11 aa      1.14644        0.684921         2.40077    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39045053     iterations=    12 aa     0.749992       -0.653925        0.165715    
guidesymopt> BEST orientation guidesym value     -21.39045053     for aa      1.146438752        0.6849209763         2.400773085     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3330021     RMS=    0.6263040724E-02
guidesymcheck> mean and sd:         0.4278903198        0.3662878288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.0347186838        2.0347186838       -3.8984124292
guidesymcheck> mean and sd:         0.4033920006        0.3112460298 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.3796618150        3.4143804988       -3.8984124292
      60        1.4817655069        2.7786771914       -3.5189616370
guidesymcheck> suggest replacing atom       60 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44357 E=     -119.6640587783 steps=   73 RMS= 0.64768E-02                               t=     2684.4
guidesymcheck> suggest replacing atom       25 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44358 E=     -121.3449240551 steps=   48 RMS= 0.79610E-02                               t=     2684.5
guidesymcheck> new minimum improves the energy from     -121.3330021     to     -121.3449241    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44359 E=    -121.368166651213     steps=   66 RMS= 0.52098E-02 Markov E=    -121.344924055067     t=     2684.5
guidesymopt> initial guidesym value for identity orientation=    -20.66739033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83561913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60540279     iterations=     9 aa     -1.24885         1.51783       -0.525691    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41630370     iterations=    11 aa    -0.223525        -1.13382        -1.75176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21702855     iterations=     8 aa    -0.687542E-01    -1.67534       -0.611050    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41630370     iterations=     8 aa     0.794237       -0.605718        0.267299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.22790211     iterations=     8 aa      1.72231         1.37750       -0.213094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75872043     iterations=    32 aa      1.13623         1.43946         1.21281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04676332     iterations=    17 aa    -0.983206        0.297363        0.890074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68741516     iterations=    11 aa     -1.08613         1.19395         1.41398    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41630370     iterations=    13 aa      1.13866        0.194364         1.74927    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41630370     iterations=    13 aa     -2.18312        0.444636        0.680176    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.41630370     iterations=    10 aa     0.843718E-01    -1.07071        -1.26518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73956032     iterations=    10 aa      2.44005        0.150875         1.45641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73956032     iterations=     8 aa      1.03517        -1.75664        0.235635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60540279     iterations=    12 aa     -1.55460         1.15122       -0.201931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55190868     iterations=     9 aa     0.278672       -0.300387       -0.134798E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61126516     iterations=    12 aa    -0.375271         1.24958       -0.480342    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41630370     iterations=    10 aa    -0.291931E-01    -1.10097        -1.45363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76810812     iterations=     9 aa    -0.117110E-01     3.00767         1.69381    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41630370     iterations=    14 aa    -0.958626         1.94531       -0.365626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77273155     iterations=    10 aa      1.04258        0.935262E-01    -1.88887    
guidesymopt> BEST orientation guidesym value     -21.41630370     for aa      1.138656480        0.1943638261         1.749270908     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3681667     RMS=    0.5209791402E-02
guidesymcheck> mean and sd:         0.4257294956        0.3820229078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.2030349310        2.2030349310       -3.8717616091
guidesymcheck> mean and sd:         0.4125412499        0.3334355429 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5097609040        3.7127958350       -3.8717616091
      60        1.5565610569        2.9287362092       -3.5268768114
guidesymcheck> suggest replacing atom       60 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44360 E=     -119.6976165989 steps=   74 RMS= 0.62940E-02                               t=     2684.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44361 E=     -121.3673488964 steps=   49 RMS= 0.73757E-02                               t=     2684.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44362 E=    -120.544063748889     steps=  106 RMS= 0.60696E-02 Markov E=    -121.368166651213     t=     2684.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44363 E=    -121.084493155005     steps=  119 RMS= 0.75519E-02 Markov E=    -121.368166651213     t=     2684.7
guidesymopt> initial guidesym value for identity orientation=    -20.70946254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34785649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60269930     iterations=    10 aa     0.601074        0.595181        0.958176    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46796189     iterations=    11 aa     -1.97429        0.367146        -1.12854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10125877     iterations=    19 aa     0.315384        0.889102        0.870950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07187677     iterations=    11 aa    -0.976726       -0.206957         1.36416    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82557483     iterations=    14 aa      1.50768        -1.28953         1.39306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72609538     iterations=    11 aa     0.838416        0.479933         2.95515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66477226     iterations=     9 aa    -0.758144        0.876035        0.576347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62170137     iterations=    15 aa     -1.11486         2.76175        0.935469    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34785649     iterations=     8 aa     0.640193       -0.681411       -0.109924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54509568     iterations=    11 aa     0.857816        -1.63468       -0.154350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10125877     iterations=     8 aa     0.308144        -2.41231        0.960221    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13606388     iterations=     8 aa    -0.564152       -0.771475        0.851912E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34785649     iterations=    12 aa     -2.12895        0.723958        0.472331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72406339     iterations=    18 aa    -0.475010        0.230442        0.396630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99535272     iterations=    12 aa    -0.297867         3.22850        0.221463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61222664     iterations=     7 aa    -0.379741        -1.60197        -2.25958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10125877     iterations=    13 aa     -2.37095        0.666790E-01   -0.824378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16365715     iterations=    22 aa    -0.900420        0.439008        0.565817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60269930     iterations=     8 aa     0.491973        -1.01137        -2.57526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84439903     iterations=    16 aa    -0.734599        0.705155         2.62998    
guidesymopt> BEST orientation guidesym value     -21.34785649     for aa     0.9101884071       -0.3108588436        0.7915118361     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0844932     RMS=    0.7551871748E-02
guidesymcheck> mean and sd:         0.4258145377        0.3676297533 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6561902574        1.6561902574       -3.4303110794
      25        2.1043870068        2.1043870068       -3.8459572878
guidesymcheck> suggest replacing atom       25 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44364 E=     -121.0321687088 steps=   43 RMS= 0.49166E-02                               t=     2684.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44365 E=     -119.8392053490 steps=  104 RMS= 0.76163E-02                               t=     2684.9
guidesymcheck> mean and sd:         0.4339242061        0.3479301994 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9851410383        2.7645201486       -3.5263624800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44366 E=    -120.866659289062     steps=   79 RMS= 0.74512E-02 Markov E=    -121.084493155005     t=     2684.9
guidesymopt> initial guidesym value for identity orientation=    -20.08616640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47282983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91596738     iterations=     7 aa     0.953668        -1.79177        0.652517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24694823     iterations=    12 aa      1.97186        0.174773        0.901129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17104474     iterations=     8 aa     0.866581         2.65905       -0.568604    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03930983     iterations=    10 aa     -2.14094        0.660638        0.570938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24694823     iterations=    11 aa    -0.179343         1.40601        -1.46726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24694823     iterations=     8 aa     -1.36104       -0.375048         1.44223    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03930983     iterations=    12 aa      1.29644         2.22828        -1.28928    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03930983     iterations=    10 aa    -0.864750        -1.04953        -2.59143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08416782     iterations=    13 aa     0.793127         1.32196         2.40656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56049318     iterations=    19 aa     0.633310E-01     1.05247        -1.53660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47282983     iterations=    13 aa    -0.599919         2.39946         1.02691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74002359     iterations=    11 aa      1.73368        -2.17032         1.14297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56049318     iterations=    10 aa     -1.98023        -1.97133        -1.42429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56049318     iterations=    11 aa     0.752247        -2.11150       -0.481522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56049318     iterations=    16 aa      2.37983        0.428657         1.01799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16547341     iterations=     8 aa      2.92936       -0.146973       -0.349481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09790909     iterations=     9 aa     -2.06306        0.493521        -1.69460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64663497     iterations=    14 aa     0.568267        0.173567        -1.08441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07453368     iterations=     7 aa     0.635673E-01    0.197468        0.949311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14894570     iterations=    16 aa      1.26187       -0.847500        -1.94113    
guidesymopt> BEST orientation guidesym value     -21.03930983     for aa     -2.140935309        0.6606380674        0.5709383462     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8666593     RMS=    0.7451163601E-02
guidesymcheck> mean and sd:         0.3929666825        0.3039328971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3366575646        1.3366575646       -3.7394457413
guidesymcheck> mean and sd:         0.4024101894        0.3265098969 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.4820021831        1.7044456903       -3.7177231294
      39        1.5045579956        2.3102088282       -3.1769221560
guidesymcheck> suggest replacing atom       39 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44367 E=     -120.8129144132 steps=   40 RMS= 0.60784E-02                               t=     2685.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44368 E=     -120.1227953434 steps=  117 RMS= 0.61571E-02                               t=     2685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44369 E=    -121.051259965201     steps=   82 RMS= 0.64688E-02 Markov E=    -120.866659289062     t=     2685.1
guidesymopt> initial guidesym value for identity orientation=    -20.21676087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88327437    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89448141     iterations=    15 aa     0.293116E-01     1.03104        -1.46919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15232484     iterations=    11 aa     -2.00169        0.553731       -0.656792E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70786141     iterations=     8 aa    -0.739794        0.676520         2.80193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12878003     iterations=    11 aa    -0.924567        0.231175        -1.00968    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95763546     iterations=    12 aa     -1.87882         2.22394        -1.37765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47985070     iterations=    11 aa     -1.34546        0.790950        -1.21633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19135630     iterations=    10 aa      3.08959       -0.647402       -0.193541    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95763546     iterations=    11 aa     0.683082E-01    0.958381         1.31132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89448141     iterations=    12 aa      2.18159       -0.630210        0.566998    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31984263     iterations=    14 aa     -2.10367        0.802502        0.456291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23800054     iterations=    13 aa    -0.376603         2.59577        -1.50440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88327437     iterations=     7 aa      2.26146       -0.221212        0.412947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31520780     iterations=    11 aa     0.907469        -1.52512        -1.68742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70786141     iterations=    19 aa    -0.367520        -2.48124        0.433069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78456650     iterations=    13 aa      2.33943        0.136518       -0.863273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68784906     iterations=    13 aa    -0.290374        -1.26391         1.20679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47985070     iterations=     7 aa     0.694402        -2.16967        -1.98880    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31984263     iterations=    15 aa     0.473941       -0.810640       -0.483461    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31984263     iterations=    16 aa     -2.10924        0.790827        0.462413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95763546     iterations=    15 aa     -1.72514        -1.45416       -0.100142    
guidesymopt> BEST orientation guidesym value     -21.31984263     for aa     0.4739412416       -0.8106396623       -0.4834608872     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0512600     RMS=    0.6468751176E-02
guidesymcheck> mean and sd:         0.3969653534        0.3167062181 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3957059440        0.3231325539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7563384482        2.4543958797       -2.4188024360
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44370 E=    -120.490073305150     steps=   63 RMS= 0.68927E-02 Markov E=    -121.051259965201     t=     2685.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44371 E=    -119.332421487415     steps=  127 RMS= 0.72731E-02 Markov E=    -121.051259965201     t=     2685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44372 E=    -121.051477379853     steps=   63 RMS= 0.62139E-02 Markov E=    -121.051259965201     t=     2685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44373 E=    -120.415406585874     steps=   63 RMS= 0.75943E-02 Markov E=    -121.051477379853     t=     2685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44374 E=    -120.537447457364     steps=   88 RMS= 0.69202E-02 Markov E=    -121.051477379853     t=     2685.3
guidesymopt> initial guidesym value for identity orientation=    -20.47087083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55242415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52252333     iterations=    10 aa    -0.798660       -0.627696        -2.78421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35675165     iterations=    10 aa    -0.838961        -1.08863        -1.28809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08253007     iterations=    17 aa     0.659956        0.630434       -0.171209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60475840     iterations=    12 aa    -0.179924       -0.767495E-01     1.64485    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.50047100     iterations=    10 aa     -2.32388       -0.508825E-02    0.807554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89222706     iterations=    12 aa    -0.279748        0.969237        -1.09876    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.50047100     iterations=    21 aa     0.627587       -0.709352       -0.188057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87554857     iterations=    14 aa      1.77045         1.90050         1.20858    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50047100     iterations=    11 aa     -1.58281         1.52236       -0.237964E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87554857     iterations=    14 aa    -0.493524        -1.36709         2.95552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87554857     iterations=    17 aa      2.06506         1.34526         1.02171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52202128     iterations=     8 aa    -0.730292        -1.75386         1.60039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32478931     iterations=    15 aa     0.148514E-01    0.765400       -0.778129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53323936     iterations=     6 aa     0.627481         2.00129        -1.85507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26889134     iterations=     8 aa     -1.15102        0.710637        -2.60793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96149691     iterations=    16 aa     -1.56008         2.86527        -1.10767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08253007     iterations=    17 aa     -2.14272       -0.796370       -0.535946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70793416     iterations=    15 aa     0.480673        0.828417        -2.53072    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.50047100     iterations=    11 aa     -1.66137         1.43641        0.357597E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.50047100     iterations=    10 aa    -0.444003        -1.11282        -2.18803    
guidesymopt> BEST orientation guidesym value     -21.50047100     for aa     -2.323877425       -0.5088252491E-02    0.8075543185     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5374475     RMS=    0.6920199563E-02
guidesymcheck> mean and sd:         0.3667268317        0.3032612036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3626854483        0.2885901884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44375 E=    -120.594429022482     steps=  113 RMS= 0.74955E-02 Markov E=    -120.537447457364     t=     2685.5
guidesymopt> initial guidesym value for identity orientation=    -20.39917954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97037387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43245956     iterations=    14 aa    -0.798751         1.35906       -0.504172    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09573550     iterations=    12 aa     -2.40698        0.539091        -1.03930    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.50803275     iterations=    10 aa      1.05590        0.491265E-01     1.46986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97037387     iterations=    10 aa     -1.07891       -0.199420         1.67495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20713711     iterations=     8 aa     0.206292        -2.28835        -1.80076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09573550     iterations=    15 aa     -1.48853        -1.65375        0.384614E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95106926     iterations=    11 aa    -0.345983        0.967863        -1.48832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09573550     iterations=    12 aa     0.355062        0.868141        0.704383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29946467     iterations=    14 aa     -1.69992         1.01284        -1.61454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30776552     iterations=     9 aa     -2.45149        -1.71704        0.522377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37159718     iterations=     9 aa     -1.20295         1.70564         1.22834    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95106926     iterations=    19 aa    -0.453226        0.887446        -1.25372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15528276     iterations=    20 aa      2.14698        0.798067       -0.618819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15528276     iterations=    13 aa    -0.451660         2.33222        0.877038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09573550     iterations=     9 aa     -1.65981        -1.48317       -0.808175E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83309810     iterations=     6 aa     0.636350        0.317587       -0.779104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43245956     iterations=    20 aa    -0.515456         1.53042       -0.824974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40577404     iterations=    10 aa    -0.198387E-01     1.45840        0.110993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15528276     iterations=    16 aa     -1.12785        0.316489        -2.19122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72623435     iterations=     9 aa     0.260658E-01     2.24098         1.05848    
guidesymopt> BEST orientation guidesym value     -21.50803275     for aa      1.055898400        0.4912646717E-01     1.469860883     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5944290     RMS=    0.7495477212E-02
guidesymcheck> mean and sd:         0.3850107018        0.3047311593 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3852583588        0.3172215207 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44376 E=    -120.594698250641     steps=   67 RMS= 0.69615E-02 Markov E=    -120.594429022482     t=     2685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44377 E=    -120.363523414976     steps=   77 RMS= 0.78312E-02 Markov E=    -120.594698250641     t=     2685.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44378 E=    -120.387295463830     steps=   63 RMS= 0.61964E-02 Markov E=    -120.594698250641     t=     2685.6
guidesymopt> initial guidesym value for identity orientation=    -20.30548730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96222771    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14654402     iterations=    12 aa      3.17450       -0.739722         1.43886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96222771     iterations=    22 aa     -3.07562        0.818432         1.47471    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14654402     iterations=     7 aa     0.310433        0.895841        0.708279    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14654402     iterations=     8 aa     -2.33909         1.21998        -1.28149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83297505     iterations=    14 aa    -0.895853        0.367369        0.588224    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14654402     iterations=     9 aa     -1.42115        -1.69919        0.215403E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39752734     iterations=    13 aa    -0.515859         2.22188       -0.664108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68299089     iterations=    17 aa    -0.927827       -0.901462E-01    0.932096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42539570     iterations=    13 aa     0.224260        0.829020E-01     3.06093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21469102     iterations=    16 aa     -1.44960       -0.565610        0.140536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19261605     iterations=    16 aa     -2.67791        0.627918       -0.618324E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96222771     iterations=    11 aa     0.354677         2.23691        0.567401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14654402     iterations=    14 aa    -0.201382         1.03807         1.66818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61308947     iterations=    20 aa    -0.278829        0.743037        -1.00787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14654402     iterations=     8 aa      1.10323       -0.402868        -2.19563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96222771     iterations=    15 aa      1.05092       -0.908576         2.74193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97765909     iterations=     6 aa     0.690622         1.01824         2.01460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42539570     iterations=    12 aa      2.71440        -1.81967       -0.142002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96222771     iterations=     8 aa      2.36653        0.115418       -0.898993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83297505     iterations=     7 aa    -0.957099        0.236807        0.857551    
guidesymopt> BEST orientation guidesym value     -21.39752734     for aa    -0.5158590992         2.221884090       -0.6641080674     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3872955     RMS=    0.6196411899E-02
guidesymcheck> mean and sd:         0.3816870094        0.3548815035 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5304090813        1.5304090813       -3.0311693888
guidesymcheck> mean and sd:         0.3696104165        0.3399809992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7356491758        2.6726004730       -3.8787075042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44379 E=    -119.615103772466     steps=  100 RMS= 0.73117E-02 Markov E=    -120.387295463830     t=     2685.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44380 E=    -119.375475179518     steps=   94 RMS= 0.76570E-02 Markov E=    -120.387295463830     t=     2685.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44381 E=    -120.388819519273     steps=   93 RMS= 0.67576E-02 Markov E=    -120.387295463830     t=     2685.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44382 E=    -120.416370242858     steps=  115 RMS= 0.44693E-02 Markov E=    -120.388819519273     t=     2685.9
guidesymopt> initial guidesym value for identity orientation=    -20.39639240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22172121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16966517     iterations=    11 aa    -0.316421         1.56783        -2.06599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82205232     iterations=     9 aa    -0.147293         1.06639        -1.28033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53757974     iterations=     8 aa    -0.501352       -0.893526       -0.243989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24401041     iterations=    10 aa     0.186427         1.98323        -1.71829    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31323373     iterations=    15 aa      1.60040         1.49475       -0.908319E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27960330     iterations=     8 aa     0.983905        -2.57551       -0.750966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35298042     iterations=    20 aa    -0.378989        -2.12381       -0.922505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17822934     iterations=    10 aa      1.23132       -0.436451         2.12876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82205232     iterations=    12 aa     0.365320        -2.22188       -0.767373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68155905     iterations=    11 aa      1.60880         2.10156         1.23101    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.54138643     iterations=    15 aa    -0.152060        -1.06214        -1.80877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68155905     iterations=     9 aa      2.22927       -0.353327        0.255059    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.54138643     iterations=     9 aa    -0.291638         2.32230       -0.759963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.31323373     iterations=    11 aa     -1.12408        0.477828        -2.23264    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.54138643     iterations=    10 aa      1.02666        0.606027         2.29894    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42148267     iterations=     9 aa      1.82126       -0.926895         1.65496    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.54138643     iterations=    13 aa     -2.34910       -0.338597E-01    0.785352    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54138643     iterations=    16 aa     -2.19511        -1.44829         1.25599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.31323373     iterations=     9 aa     0.822115         2.05956        0.402564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22172121     iterations=    20 aa     -1.82877        -1.26552       -0.275780    
guidesymopt> BEST orientation guidesym value     -21.54138643     for aa     -2.195107218        -1.448287857         1.255993011     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4163702     RMS=    0.4469258441E-02
guidesymcheck> mean and sd:         0.3494870195        0.3207554201 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3335034250        0.2996074461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.3431652252        1.6119741646       -3.6526410526
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44383 E=    -119.987430133573     steps=   66 RMS= 0.57795E-02 Markov E=    -120.416370242858     t=     2686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44384 E=    -119.233377219304     steps=  162 RMS= 0.78881E-02 Markov E=    -120.416370242858     t=     2686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44385 E=    -120.436148258850     steps=   62 RMS= 0.70890E-02 Markov E=    -120.416370242858     t=     2686.1
guidesymopt> initial guidesym value for identity orientation=    -20.21854654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00215021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00215021     iterations=    10 aa    -0.140114         1.04187         1.51623    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16549372     iterations=    15 aa      2.25553        -1.44872        -1.35633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23331411     iterations=    14 aa     0.754637         1.36137         1.39276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15119995     iterations=    12 aa     0.336535        -1.30743         1.05825    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16549372     iterations=    23 aa    -0.741690       -0.594461       -0.319849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64777610     iterations=    16 aa      2.04242         1.64499         1.40998    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.57759847     iterations=    10 aa     -1.88767         1.16601        0.167315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10954301     iterations=    11 aa     0.388879        -2.83836       -0.827513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16549372     iterations=    12 aa      2.08730        -1.87234        -1.43501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56927243     iterations=    10 aa    -0.522416         1.11544         1.44662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16549372     iterations=    12 aa    -0.253829         2.34054        0.889203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64777610     iterations=    14 aa     0.790391        -2.04849       -0.555121    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.57759847     iterations=    11 aa     0.304817       -0.924014        -1.01224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46885673     iterations=     8 aa      2.16038         1.02327        0.869292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00215021     iterations=    15 aa     0.781833        0.546044       -0.496668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00215021     iterations=    13 aa     -2.21764       -0.565653       -0.686100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05151402     iterations=     9 aa    -0.945291        -1.88946        -1.35626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02990005     iterations=    11 aa    -0.760285E-01     1.69298        -2.28802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28238564     iterations=    13 aa    -0.862246E-01   -0.949918E-01    -2.42110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16549372     iterations=    12 aa      2.33584        0.133091       -0.852108    
guidesymopt> BEST orientation guidesym value     -21.57759847     for aa     -1.887665716         1.166005521        0.1673146079     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4361483     RMS=    0.7089002671E-02
guidesymcheck> mean and sd:         0.3392200776        0.3153876851 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3235144041        0.2984456348 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.2385697755        1.5508763607       -3.5836450337
      55        1.2596550228        2.2788467529       -3.2703473628
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44386 E=     -120.0819454885 steps=   54 RMS= 0.67919E-02                               t=     2686.2
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44387 E=     -119.7678057726 steps=   83 RMS= 0.76859E-02                               t=     2686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44388 E=    -119.372572908799     steps=  111 RMS= 0.79587E-02 Markov E=    -120.436148258850     t=     2686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44389 E=    -120.099383042749     steps=   78 RMS= 0.75373E-02 Markov E=    -120.436148258850     t=     2686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44390 E=    -118.571627448408     steps=   73 RMS= 0.79076E-02 Markov E=    -120.436148258850     t=     2686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44391 E=    -120.625229564986     steps=   71 RMS= 0.72099E-02 Markov E=    -120.436148258850     t=     2686.4
guidesymopt> initial guidesym value for identity orientation=    -20.20947861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10916632    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32215742     iterations=    11 aa      1.11088         2.86013       -0.982461E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97874338     iterations=    13 aa      1.21628       -0.592756         1.44047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32215742     iterations=    16 aa      2.52843        -1.99843       -0.802483E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61556264     iterations=    13 aa    -0.589393        0.774413       -0.383513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61556264     iterations=    13 aa      2.21834         1.20250         1.23839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61556264     iterations=    21 aa      2.31534        0.223453        0.882625    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21190671     iterations=    17 aa      2.10300        0.820568       -0.549598    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53165499     iterations=    19 aa     -2.20335        -1.33735         1.24792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32215742     iterations=     8 aa     -2.69819        -1.63706        0.149156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41631920     iterations=    18 aa     0.289521         1.21977        -2.52360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21917334     iterations=    12 aa     -1.51254        0.760383       -0.873262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27202347     iterations=    10 aa      1.57030        0.455791        0.314815E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10916632     iterations=    14 aa     0.816948        0.497478       -0.618285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32215742     iterations=    15 aa      2.69538        -1.75734       -0.918330E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21190671     iterations=    15 aa     0.338880        -1.05538         1.84658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32215742     iterations=    10 aa      1.50404         2.68486       -0.113007    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.53165499     iterations=     9 aa    -0.386583         2.27611       -0.745335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22009904     iterations=    14 aa    -0.169906        0.763161E-01    0.531224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21190671     iterations=     9 aa      2.16431        -1.75411        -1.41594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21190671     iterations=    10 aa     -1.12896        0.483682        -2.31206    
guidesymopt> BEST orientation guidesym value     -21.53165499     for aa     -2.203349933        -1.337345472         1.247917186     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6252296     RMS=    0.7209934628E-02
guidesymcheck> mean and sd:         0.3513264640        0.3224497466 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3217916911        1.3217916911       -3.6015439841
guidesymcheck> mean and sd:         0.3526359515        0.3444797493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9487226572        2.1500334685       -3.3901324670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44392 E=    -120.700944088810     steps=  136 RMS= 0.79673E-02 Markov E=    -120.625229564986     t=     2686.5
guidesymopt> initial guidesym value for identity orientation=    -20.35264958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48259330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09431817     iterations=    10 aa    -0.376874         1.75371        -1.20300    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.31348055     iterations=     6 aa    -0.626197       -0.690285        0.246344E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31348055     iterations=    17 aa     0.979087        -3.14155        -1.43729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48259330     iterations=    10 aa     -2.79272        -1.50944       -0.176781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.25510508     iterations=    12 aa     0.142550        -1.05691        -1.35310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96013641     iterations=    22 aa     0.302656        0.881893        0.659157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14305490     iterations=     8 aa      1.93163       -0.698852E-01    -2.44139    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31348055     iterations=    11 aa      2.37895       -0.102652       -0.910570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.25510508     iterations=    22 aa     0.231188        -1.01972        -1.19265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38201307     iterations=    14 aa     0.491648        -2.49980       -0.390614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06657968     iterations=     6 aa     -1.83113        0.142692        0.110038    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31348055     iterations=    12 aa     -1.05944        0.919186E-01    -1.66586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96013641     iterations=    12 aa     0.738783        0.552564       -0.451366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96013641     iterations=     7 aa      1.56929        -2.12247         1.25814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48259330     iterations=     9 aa     0.109920        0.137850        -2.98886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14305490     iterations=    19 aa    -0.811442        -1.65103       -0.571107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25510508     iterations=     9 aa      1.04150       -0.576454E-01     1.17155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48259330     iterations=     8 aa    -0.994104E-01    0.638162E-01    0.352285    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25510508     iterations=    15 aa     0.696983       -0.687406       -0.152061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48259330     iterations=    11 aa    -0.127205       -0.128055         3.06634    
guidesymopt> BEST orientation guidesym value     -21.31348055     for aa     0.9790871388        -3.141552061        -1.437294920     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7009441     RMS=    0.7967270844E-02
guidesymcheck> mean and sd:         0.4095454852        0.4267976490 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      25        1.6916400490        1.6916400490       -3.7216827343
      49        1.7457045826        1.7457045826       -4.0423403816
      39        1.9095262586        1.9095262586       -3.4086882285
guidesymcheck> suggest replacing atom       39 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44393 E=     -120.0847053505 steps=   60 RMS= 0.74736E-02                               t=     2686.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44394 E=     -119.4124738102 steps=   99 RMS= 0.73371E-02                               t=     2686.6
guidesymcheck> mean and sd:         0.4170317947        0.4533528149 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        2.1280952212        2.6614524488       -3.4208015818
      60        2.4654331470        3.2709481603       -3.1834503684
guidesymcheck> suggest replacing atom       60 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44395 E=     -118.9977072566 steps=   66 RMS= 0.52770E-02                               t=     2686.6
guidesymcheck> suggest replacing atom        4 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44396 E=     -119.5276196288 steps=   59 RMS= 0.74916E-02                               t=     2686.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44397 E=    -119.547936136887     steps=  104 RMS= 0.46369E-02 Markov E=    -120.700944088810     t=     2686.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44398 E=    -120.326969552784     steps=  121 RMS= 0.71639E-02 Markov E=    -120.700944088810     t=     2686.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44399 E=    -120.736960223139     steps=  146 RMS= 0.68137E-02 Markov E=    -120.700944088810     t=     2686.9
guidesymopt> initial guidesym value for identity orientation=    -20.14143616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63395959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81575717     iterations=    11 aa     0.819151E-01     1.06557        -1.72605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05217919     iterations=     5 aa      1.61134        0.150574         1.13535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81575717     iterations=    12 aa      2.35322        0.264396        0.865241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34594977     iterations=    14 aa     -1.59911        0.777838       -0.827071    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.63395959     iterations=    17 aa      1.00734         1.99370        0.326841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44054176     iterations=     5 aa      3.01794       -0.666354E-01    0.163165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20141479     iterations=    30 aa    -0.473103       -0.483303        -2.76869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44054176     iterations=    15 aa     0.174964        0.181948        -3.14259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96455902     iterations=    14 aa     -2.29947         1.36507        -1.32865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43660766     iterations=    14 aa      1.58265        -2.31861        0.744134    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.63395959     iterations=    11 aa    -0.864392         2.35144         1.12628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96455902     iterations=    12 aa     0.969066        0.226936        -1.16503    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.63395959     iterations=    15 aa    -0.584429       -0.721656        0.155773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96455902     iterations=    14 aa      1.11425       -0.595898        -2.44572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34594977     iterations=     8 aa      1.39237        0.366753        0.243861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39498741     iterations=    13 aa     0.591701        0.777911        -2.76995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14991386     iterations=    23 aa    -0.209058E-01    -3.47551         1.43346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81575717     iterations=    12 aa    -0.234967E-01     1.03791        -1.54698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14991386     iterations=    11 aa    -0.153673        -1.14794        -1.81278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96455902     iterations=     8 aa     -2.26260       -0.453125       -0.717310    
guidesymopt> BEST orientation guidesym value     -21.63395959     for aa     -2.490062974         1.618893319         1.459345607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7369602     RMS=    0.6813694710E-02
guidesymcheck> mean and sd:         0.3065851571        0.2725288705 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.2031720107        1.2031720107       -3.4242890067
guidesymcheck> mean and sd:         0.3173755795        0.3101229530 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4489616481        1.9018152240       -3.3060146252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44400 E=    -120.516057980478     steps=   89 RMS= 0.76324E-02 Markov E=    -120.736960223139     t=     2687.0
guidesymopt> initial guidesym value for identity orientation=    -20.33828218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.78209301    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44803932     iterations=     9 aa     -1.74203        -1.16866         2.20091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05880965     iterations=    14 aa     -1.04710       -0.332365         1.87911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43734269     iterations=    28 aa      2.15512        0.208738         2.44794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24088160     iterations=     6 aa    -0.260599         1.60197         1.96135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47782751     iterations=     8 aa    -0.758375        -1.55968       -0.514010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59804928     iterations=    10 aa    -0.740358        0.529272         2.80746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44803932     iterations=     9 aa    -0.478007        -1.75765        -1.38438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34896685     iterations=    10 aa    -0.482218         2.99430        0.886752    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.78209301     iterations=     9 aa      1.55102         1.57823        0.119650E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05880965     iterations=    11 aa      1.97371        -1.03164        0.260815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.49456446     iterations=    11 aa     -2.31070       -0.626041         1.03334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28452774     iterations=     9 aa    -0.485351         1.69807        -1.01460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24088160     iterations=    10 aa     0.808345         1.06766        0.649837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21654127     iterations=    10 aa    -0.872268        -2.04543        0.341970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43734269     iterations=    22 aa      2.38523       -0.389004E-01    -2.10166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31646586     iterations=    11 aa     -1.23771       -0.740787        0.404719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55150727     iterations=    11 aa     -3.04960         1.09895       -0.121732    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.78209301     iterations=     9 aa     0.937139E-01    -1.04631         1.61199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05880965     iterations=    13 aa    -0.783892        0.500959        0.277173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55150727     iterations=     7 aa     0.872884E-01    0.135090        -2.32787    
guidesymopt> BEST orientation guidesym value     -21.78209301     for aa     0.9371387334E-01    -1.046309142         1.611988538     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5160580     RMS=    0.7632401825E-02
guidesymcheck> mean and sd:         0.3091821587        0.3146338021 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.2610227001        1.2610227001       -3.2528958507
       4        1.5809061669        1.5809061669       -3.1638391381
guidesymcheck> suggest replacing atom        4 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44401 E=     -120.2881947256 steps=   77 RMS= 0.65350E-02                               t=     2687.1
guidesymcheck> suggest replacing atom       39 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44402 E=     -119.6065613164 steps=   99 RMS= 0.63882E-02                               t=     2687.1
guidesymcheck> mean and sd:         0.3057040300        0.2859189887 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.1669018892        1.8136698387       -3.4456634214
      15        1.2424237970        1.5003063822       -3.3294665544
guidesymcheck> suggest replacing atom       15 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44403 E=     -118.9886539801 steps=   52 RMS= 0.77470E-02                               t=     2687.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44404 E=     -119.4997445569 steps=   87 RMS= 0.56859E-02                               t=     2687.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44405 E=    -119.200295291401     steps=  119 RMS= 0.67339E-02 Markov E=    -120.516057980478     t=     2687.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44406 E=    -119.901429454581     steps=  104 RMS= 0.62232E-02 Markov E=    -120.516057980478     t=     2687.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44407 E=    -119.831396640160     steps=   87 RMS= 0.67160E-02 Markov E=    -120.516057980478     t=     2687.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44408 E=    -121.150072001614     steps=  147 RMS= 0.65506E-02 Markov E=    -120.516057980478     t=     2687.4
guidesymopt> initial guidesym value for identity orientation=    -20.21010571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88031030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50708439     iterations=    10 aa      1.64638       -0.232206         2.17261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34275691     iterations=     9 aa    -0.799816         1.45012         1.02043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43793400     iterations=     6 aa      1.27592        0.776727        -2.44249    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26436914     iterations=    10 aa     -2.07085        0.790339        0.404665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50708439     iterations=    12 aa     0.820905        -1.05114        0.940478    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26436914     iterations=     9 aa      1.07355        0.543181         2.16335    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26436914     iterations=     9 aa     0.811907       -0.509511        0.304464    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14380920     iterations=    13 aa    -0.301949        -2.25612        0.610983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88031030     iterations=    19 aa    -0.908360        -2.47170        -1.30670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05960996     iterations=     9 aa      1.31121         1.57066         1.69694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88031030     iterations=     9 aa    -0.237544         1.00502        -1.40157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29685473     iterations=     8 aa    -0.462510        0.588213        -2.50381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88031030     iterations=    11 aa    -0.176926E-01    -2.43354        -1.04343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35028740     iterations=    10 aa    -0.234692        -1.00398       -0.577044    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26436914     iterations=     9 aa     -1.70851         1.36640        0.574799E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43793400     iterations=     8 aa     -1.45296       -0.308467         2.42381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29685473     iterations=    12 aa      1.89660        -2.13544       -0.775758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88031030     iterations=     9 aa    -0.363519        -2.47912        -1.15878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20248903     iterations=    10 aa      1.37315        0.578542        -1.90176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34275691     iterations=    11 aa     -2.26034        0.562219        -2.29607    
guidesymopt> BEST orientation guidesym value     -21.26436914     for aa     -2.070846801        0.7903391520        0.4046650656     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1500720     RMS=    0.6550631632E-02
guidesymcheck> mean and sd:         0.3594912035        0.2550001576 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2853992992        1.2853992992       -3.0379481701
guidesymcheck> mean and sd:         0.3468337966        0.2342730301 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44409 E=    -121.150620305177     steps=   65 RMS= 0.55231E-02 Markov E=    -121.150072001614     t=     2687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44410 E=    -121.150988870627     steps=  103 RMS= 0.45990E-02 Markov E=    -121.150620305177     t=     2687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44411 E=    -121.150512830872     steps=   59 RMS= 0.64602E-02 Markov E=    -121.150988870627     t=     2687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44412 E=    -119.969160068882     steps=  103 RMS= 0.54401E-02 Markov E=    -121.150512830872     t=     2687.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44413 E=    -119.932377428403     steps=  112 RMS= 0.68893E-02 Markov E=    -121.150512830872     t=     2687.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44414 E=    -120.148988820141     steps=   86 RMS= 0.66651E-02 Markov E=    -121.150512830872     t=     2687.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44415 E=    -119.690456185295     steps=   74 RMS= 0.70958E-02 Markov E=    -121.150512830872     t=     2687.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44416 E=    -119.805789458204     steps=   89 RMS= 0.65711E-02 Markov E=    -121.150512830872     t=     2687.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44417 E=    -120.845607231371     steps=   68 RMS= 0.76479E-02 Markov E=    -121.150512830872     t=     2687.9
guidesymopt> initial guidesym value for identity orientation=    -20.38897696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75687750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53723505     iterations=    12 aa    -0.961008        0.171689         2.76228    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28669875     iterations=     8 aa      1.21062         1.85448        0.188157    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28669875     iterations=    28 aa      2.29304        0.318449       -0.737909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82105012     iterations=     9 aa     -1.82712        -1.06414       -0.718676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56085914     iterations=     5 aa     0.633315        -1.53684         2.55331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82105012     iterations=     8 aa      1.47928       -0.750005        -2.68534    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28669875     iterations=     8 aa     -1.08213        0.213284        -1.86273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71218332     iterations=    10 aa     -1.70860       -0.280674        0.116721    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28669875     iterations=    19 aa      2.22994        0.515316       -0.647158    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28669875     iterations=    12 aa     -1.09745        0.484165        -2.25065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96793755     iterations=    18 aa    -0.668421        0.729503       -0.424593    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42075677     iterations=     7 aa      1.52405        -2.10503         1.28062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44722586     iterations=    12 aa     -1.17084         1.76705         1.12218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53017034     iterations=    19 aa      1.34367        -2.55004         1.24908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42075677     iterations=    17 aa      1.12417       -0.216955        -1.98306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24434985     iterations=    15 aa     -2.25236       -0.708026        0.322857    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48874118     iterations=    12 aa     -1.12566         1.90387       -0.353737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96793755     iterations=    17 aa     0.294454        -2.30840       -0.930718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96793755     iterations=     8 aa     0.859755        -2.06530       -0.653432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.28669875     iterations=     8 aa    -0.418297         2.36806        0.965800    
guidesymopt> BEST orientation guidesym value     -21.48874118     for aa     -1.125658486         1.903867204       -0.3537371870     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8456072     RMS=    0.7647889478E-02
guidesymcheck> mean and sd:         0.3468797797        0.2409463251 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3407124745        0.2370804594 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44418 E=    -119.935774755828     steps=  125 RMS= 0.73207E-02 Markov E=    -120.845607231371     t=     2688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44419 E=    -120.612966112116     steps=  109 RMS= 0.68712E-02 Markov E=    -120.845607231371     t=     2688.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44420 E=    -121.127113726078     steps=  107 RMS= 0.76735E-02 Markov E=    -120.845607231371     t=     2688.1
guidesymopt> initial guidesym value for identity orientation=    -20.22389379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91431988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19408069     iterations=    13 aa    -0.507200       -0.810109        0.340362    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19408069     iterations=    19 aa    -0.654602         2.34241         1.06427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36831576     iterations=    12 aa     -1.48646        -1.81589        -1.25782    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10835482     iterations=     8 aa      1.14710         1.65622         2.05157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91431988     iterations=     8 aa      2.25406        0.750508        0.957468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57793804     iterations=    12 aa      3.17624        -1.33237         1.12928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28814388     iterations=    21 aa    -0.906236        -1.33384       -0.712565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91431988     iterations=    10 aa     0.724354        -2.17570       -0.738052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30030417     iterations=    18 aa     0.502034        0.236194         2.64436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46745773     iterations=     6 aa     0.813968        -1.46645       -0.201137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50600692     iterations=    12 aa    -0.739844E-01    0.775197E-01    0.364640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15300485     iterations=     8 aa    -0.674414        -1.83344       -0.405465    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19408069     iterations=    18 aa    -0.942809       -0.305439       -0.946272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69814491     iterations=     7 aa      1.41967       -0.184372       -0.362544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91431988     iterations=    12 aa    -0.386063        0.931662        -1.10800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69814491     iterations=    15 aa      1.27498        0.705458        0.681839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69814491     iterations=    15 aa      1.25565        0.751265        0.736850    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19408069     iterations=    14 aa     -1.10564        0.699771        -2.50126    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.30564654     iterations=    12 aa     0.911619         1.18037         2.89555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.19408069     iterations=    10 aa     0.196517E-01    -1.04248         1.39930    
guidesymopt> BEST orientation guidesym value     -21.30564654     for aa     0.9116193416         1.180369807         2.895546817     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1271137     RMS=    0.7673476103E-02
guidesymcheck> mean and sd:         0.3426696347        0.2424539323 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3596041076        0.2595203129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.1732384778        1.5397253729       -3.0760606599
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44421 E=    -120.779675769748     steps=  103 RMS= 0.57925E-02 Markov E=    -121.127113726078     t=     2688.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44422 E=    -120.461751805428     steps=   82 RMS= 0.45210E-02 Markov E=    -121.127113726078     t=     2688.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44423 E=    -120.848703095033     steps=   60 RMS= 0.76841E-02 Markov E=    -121.127113726078     t=     2688.3
guidesymopt> initial guidesym value for identity orientation=    -20.26149297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66397058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43476186     iterations=     9 aa      1.06943        0.263029         1.73360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20814343     iterations=    30 aa     -1.68464         2.10912         1.33911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.20814343     iterations=    12 aa     0.185604        -1.05081         1.70400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.30530261     iterations=    14 aa     -2.31308       -0.321051       -0.808583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40029895     iterations=     8 aa     0.453002        0.393254         3.05053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89808402     iterations=    10 aa    -0.247587        -2.43978        -1.13908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66397058     iterations=     9 aa     -2.02917         2.55858        0.246661E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32693315     iterations=     8 aa     -1.87837       -0.415820       -0.312782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17342433     iterations=     9 aa      2.21885         1.28727       -0.983968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89808402     iterations=    11 aa     0.821962        -2.10518       -0.681663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20814343     iterations=    13 aa    -0.659662         2.36596         1.05238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89808402     iterations=    16 aa      2.04600       -0.769622        0.258468    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43476186     iterations=    14 aa     -1.36209         1.72339       -0.218688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27849798     iterations=     8 aa     -1.58149         2.57400       -0.806755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30530261     iterations=     9 aa     0.640144        0.684516       -0.135530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26639769     iterations=     8 aa      1.56144        0.615231E-01     2.65798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89808402     iterations=     7 aa    -0.937755       -0.915078         2.43935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51498603     iterations=    10 aa      1.13024       -0.833272         1.38036    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.43476186     iterations=    18 aa     -1.99172        0.943907        0.298560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89808402     iterations=    19 aa     0.661363         1.22299        -2.63612    
guidesymopt> BEST orientation guidesym value     -21.43476186     for aa      1.069434686        0.2630290606         1.733599319     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8487031     RMS=    0.7684120433E-02
guidesymcheck> mean and sd:         0.3465429072        0.2425015086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.0761528769        1.0761528769       -3.1959549517
guidesymcheck> mean and sd:         0.3421571821        0.2351916983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44424 E=    -120.844101933215     steps=   74 RMS= 0.69227E-02 Markov E=    -120.848703095033     t=     2688.4
guidesymopt> initial guidesym value for identity orientation=    -20.35418198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74663148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53675834     iterations=    10 aa    -0.655027E-01     1.10106       -0.585333    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73322982     iterations=    12 aa     -1.31810        -1.28315         1.00966    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96493605     iterations=     7 aa      2.24170       -0.999170E-02    0.659077    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24294391     iterations=    14 aa      1.47690         1.63951       -0.539191E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35211427     iterations=    11 aa      3.15850        0.253254       -0.303461    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24294391     iterations=    21 aa     0.249421E-01     2.30941        0.728173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53675834     iterations=    10 aa     -1.14912        0.396462         1.51916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56252864     iterations=    17 aa     0.659328        -1.56458       -0.380580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41423918     iterations=     7 aa    -0.486901        0.377692        0.380493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.49146510     iterations=    11 aa     -1.89320        -2.01477         1.42296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25768313     iterations=     8 aa      1.62637        0.321614         1.30476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45818394     iterations=     8 aa    -0.613108        0.676068         2.63960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24294391     iterations=    12 aa     0.774992         2.09162        0.365143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44228346     iterations=    14 aa     -1.21617       -0.589152        -1.43972    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.49146510     iterations=    14 aa     0.133608        -1.02440        -1.32567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25768313     iterations=    10 aa     0.327012        -1.59040        -1.16222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96493605     iterations=    14 aa    -0.225957         1.05026        -1.40388    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49146510     iterations=     8 aa     -1.49871         1.60047       -0.111719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83917175     iterations=    10 aa    -0.732297         1.09408         1.85311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35211427     iterations=     8 aa    -0.609472         2.88309       -0.248848E-01
guidesymopt> BEST orientation guidesym value     -21.49146510     for aa     0.1336076348        -1.024401512        -1.325672266     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8441019     RMS=    0.6922653136E-02
guidesymcheck> mean and sd:         0.3418142027        0.2358647796 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3462918168        0.2385873242 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44425 E=    -120.378218645062     steps=   62 RMS= 0.66933E-02 Markov E=    -120.844101933215     t=     2688.4
guidesymopt> initial guidesym value for identity orientation=    -20.40542680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76199130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76199130     iterations=    12 aa     0.635229        -2.97368       -0.958634E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81593205     iterations=     9 aa    -0.489315        0.846821       -0.757076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67897514     iterations=    17 aa      1.14247        0.878928        0.946118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67897514     iterations=    22 aa      1.14848        0.867597        0.931743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08715882     iterations=    23 aa    -0.943355       -0.302230        -1.13607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67897514     iterations=     9 aa      1.14496       -0.981423        -1.31069    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.62247113     iterations=    11 aa    -0.272399        -1.13081        -1.97858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62478312     iterations=    12 aa     -1.39388        -1.90468        0.445359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67897514     iterations=    34 aa      1.09318        -1.07561        -1.41949    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62247113     iterations=     9 aa     0.354782         2.38898        -1.05914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13089242     iterations=     8 aa     -1.32655        -1.74301        0.760081E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62478312     iterations=    11 aa     -2.35693        0.646064       -0.736681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08715882     iterations=     9 aa     0.321369        -1.02871         1.73848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40863381     iterations=    14 aa      2.24529        0.232729         1.71095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57848460     iterations=     8 aa     -2.05546        0.720529        0.880460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13089242     iterations=     6 aa      1.75640        -1.98392         1.34043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67897514     iterations=    19 aa      1.25026       -0.744343        -1.03418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57848460     iterations=     8 aa     -1.82881         1.07156        0.657672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47886356     iterations=    17 aa     0.634982        -1.98610        0.187856E-03
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81593205     iterations=    13 aa      1.50197         1.00187        -3.29213    
guidesymopt> BEST orientation guidesym value     -21.62247113     for aa     0.3547822649         2.388984171        -1.059135215     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3782186     RMS=    0.6693283328E-02
guidesymcheck> mean and sd:         0.3556715037        0.3491309318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.1205161077        2.1205161077       -3.7110326881
guidesymcheck> mean and sd:         0.3545632524        0.3205586737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6569954433        2.0114147277       -3.4545616454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44426 E=    -118.464731982732     steps=   72 RMS= 0.74324E-02 Markov E=    -120.378218645062     t=     2688.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44427 E=    -120.253803803217     steps=  144 RMS= 0.62790E-02 Markov E=    -120.378218645062     t=     2688.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44428 E=    -120.376967206401     steps=   59 RMS= 0.74941E-02 Markov E=    -120.378218645062     t=     2688.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44429 E=    -120.069072006358     steps=   75 RMS= 0.59141E-02 Markov E=    -120.376967206401     t=     2688.7
guidesymopt> initial guidesym value for identity orientation=    -20.49404853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55295057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48929691     iterations=     9 aa    -0.996211        0.946100         1.59539    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88471803     iterations=    17 aa    -0.405154        0.982545       -0.627671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36876408     iterations=    10 aa      1.86422        0.443352        -1.68057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33443994     iterations=     8 aa      1.51393        -2.11271         1.27659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88471803     iterations=     9 aa    -0.350807E-01     1.12720        -1.27351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81903585     iterations=    10 aa     0.116710E-01    0.126583        -1.51077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48929691     iterations=     8 aa      1.57299        0.203350        -2.23691    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.33443994     iterations=     8 aa     0.845055        0.468161       -0.718510    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35594677     iterations=    10 aa    -0.385939       -0.239235       -0.800404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20632714     iterations=    13 aa    -0.102142E-01     2.31907        0.746409    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52962878     iterations=    13 aa      1.03492       -0.471496E-02     1.33143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58385384     iterations=    15 aa    -0.268942E-01    -2.11258       -0.537633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20632714     iterations=     9 aa    -0.611840       -0.703471       -0.482838E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53078376     iterations=     9 aa     -1.27584         1.43889        0.848018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58247430     iterations=    15 aa     -1.06680        0.164116       -0.671254    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.52962878     iterations=    36 aa     0.975499       -0.197303        0.976225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68416872     iterations=    11 aa     -1.31512         1.38176        -1.28557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20632714     iterations=    14 aa     0.623649        -1.02239         2.24953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53078376     iterations=     8 aa    -0.629006         1.73734        0.330570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53078376     iterations=     9 aa    -0.754598        -1.17845        -1.15096    
guidesymopt> BEST orientation guidesym value     -21.52962878     for aa     0.9754986185       -0.1973027352        0.9762250575     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0690720     RMS=    0.5914052262E-02
guidesymcheck> mean and sd:         0.3693587926        0.3274968510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7685975642        1.7685975642       -3.1354924794
guidesymcheck> mean and sd:         0.3842487624        0.3845563531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.4542168721        2.7681359863       -3.3723874334
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44430 E=    -120.070000216181     steps=   56 RMS= 0.35946E-02 Markov E=    -120.069072006358     t=     2688.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44431 E=    -119.125877177336     steps=   80 RMS= 0.73140E-02 Markov E=    -120.070000216181     t=     2688.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44432 E=    -119.465968894965     steps=   77 RMS= 0.77661E-02 Markov E=    -120.070000216181     t=     2688.8
guidesymopt> initial guidesym value for identity orientation=    -20.41880475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70773003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31404415     iterations=    14 aa    -0.363855        -1.13671        -2.09430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71657040     iterations=     9 aa    -0.486854        0.930573       -0.509723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70773003     iterations=    11 aa      2.82085         1.30296        0.173193    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31404415     iterations=    13 aa     -1.32805         1.73966       -0.220089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17957125     iterations=     6 aa    -0.263673       -0.136671        -2.15553    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31404415     iterations=     6 aa      1.00524        0.953370         2.64641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19343799     iterations=     8 aa    -0.838193         1.46501       -0.898505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39114088     iterations=    12 aa     -2.22929        -1.57922        0.301794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57121643     iterations=     8 aa     -1.77408        -1.60400       -0.644625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17586585     iterations=     8 aa     -2.01435        -1.01207       -0.483041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17586585     iterations=    10 aa    -0.976236        -1.99426        0.231722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51638889     iterations=    10 aa     -1.24631         1.55373        -1.36709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39114088     iterations=    10 aa     0.450923       -0.924446E-02   -0.261077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51638889     iterations=    11 aa     -1.43911        -1.14638        0.843029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17586585     iterations=     9 aa    -0.714668E-01     1.01202         1.35441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53121976     iterations=     8 aa     -1.50977       -0.685073         2.70855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17586585     iterations=     8 aa      1.76170        -2.00436         1.31753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17586585     iterations=     6 aa     0.199841        0.940933        0.841950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34956081     iterations=    17 aa    -0.686007       -0.904082         1.28020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49851730     iterations=    13 aa     -1.16639       -0.993293        -2.41836    
guidesymopt> BEST orientation guidesym value     -21.31404415     for aa      1.005237601        0.9533699210         2.646408085     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4659689     RMS=    0.7766081525E-02
guidesymcheck> mean and sd:         0.3892450485        0.3305378431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7252611448        1.7252611448       -3.1207169734
guidesymcheck> mean and sd:         0.4048458182        0.4079161914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.6627080410        2.9487577130       -3.3667410514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44433 E=    -120.607036311399     steps=  193 RMS= 0.72476E-02 Markov E=    -119.465968894965     t=     2688.9
guidesymopt> initial guidesym value for identity orientation=    -20.34350593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47149692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.36587310     iterations=    14 aa      1.82662        -1.98199         1.35736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.36587310     iterations=    14 aa    -0.975264        -1.98669        0.259698    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.47149692     iterations=    20 aa      1.06409        0.230174         1.73543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41132851     iterations=     7 aa     -2.56560       -0.980022       -0.849522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.36587310     iterations=    12 aa    -0.424725         1.05049         1.95898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21605374     iterations=     9 aa     0.303488         1.98904       -0.653686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13673200     iterations=    11 aa     -1.07682        0.240425        -1.94213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57801663     iterations=    10 aa    -0.569553E-01    0.878089E-01   -0.347049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78180258     iterations=    11 aa     -1.15778       -0.444996         1.96577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.36587310     iterations=    23 aa     -2.42528        0.487800        -1.10914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78180258     iterations=    14 aa     -1.03975        0.233696        0.925601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57801663     iterations=    11 aa    -0.890792E-01    0.561726E-01    0.517716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48001378     iterations=    21 aa    -0.980961         2.52319       -0.208721    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.36587310     iterations=    16 aa      1.13359       -0.462448        -2.29940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41132851     iterations=    11 aa     -1.74376        -1.89906       -0.551693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23844117     iterations=    10 aa     0.377361        0.948847E-02     3.11297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57801663     iterations=     6 aa     -1.24175         2.99117        0.587642E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29343595     iterations=    16 aa      2.12663        -1.66381        0.140325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78180258     iterations=    16 aa      2.26552        0.187725        0.927704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41132851     iterations=    11 aa     -2.11727        -1.57130       -0.685175    
guidesymopt> BEST orientation guidesym value     -21.47149692     for aa      1.064086448        0.2301741413         1.735431304     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6070363     RMS=    0.7247573208E-02
guidesymcheck> mean and sd:         0.3320341181        0.2569973862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3817956670        1.3817956670       -2.9710843165
guidesymcheck> mean and sd:         0.3494870697        0.2881365431 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4278080433        2.2560420157       -2.9934959322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44434 E=    -120.606108813980     steps=   55 RMS= 0.68979E-02 Markov E=    -120.607036311399     t=     2689.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44435 E=    -120.312450900368     steps=   79 RMS= 0.62819E-02 Markov E=    -120.606108813980     t=     2689.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44436 E=    -119.666602201296     steps=  117 RMS= 0.68549E-02 Markov E=    -120.606108813980     t=     2689.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44437 E=    -120.615092267118     steps=   63 RMS= 0.78190E-02 Markov E=    -120.606108813980     t=     2689.2
guidesymopt> initial guidesym value for identity orientation=    -20.43265004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53561819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55546644     iterations=    19 aa      1.09325        -2.24732         1.15063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60059407     iterations=    15 aa      1.67027       -0.267975         2.17041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.53561819     iterations=     9 aa      1.05989        0.150829         1.61026    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.55546644     iterations=    15 aa     0.844495        0.466500       -0.719570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50783208     iterations=    12 aa     0.350362        -2.07225       -0.232038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58265199     iterations=     7 aa      2.07206         1.49035        0.215876    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.55546644     iterations=     9 aa    -0.437222         1.04661         1.95618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26088366     iterations=     8 aa    -0.557410         1.31259        0.406551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.55546644     iterations=     8 aa     -1.56250        -1.55211       -0.125603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.53561819     iterations=    12 aa     0.562154         2.39513        -1.10106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57812028     iterations=    15 aa     -2.20677        -1.13588       -0.846441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57812028     iterations=     8 aa     -2.17451        -1.17892       -0.828490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64687824     iterations=     9 aa     -3.00740         1.09970       -0.132601    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.55546644     iterations=    13 aa    -0.146093E-01     1.01598         1.27142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64687824     iterations=    15 aa    -0.148443       -0.241658E-01     2.85547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.53561819     iterations=    10 aa     -1.11617         1.91470       -0.341234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.34336326     iterations=    10 aa     0.182499        -1.07595         1.71858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26088366     iterations=    11 aa     -1.70641        -1.13272        -1.58982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.53561819     iterations=    19 aa      1.01269        0.886743         2.61219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.53561819     iterations=    13 aa     0.785892       -0.532506        0.262447    
guidesymopt> BEST orientation guidesym value     -21.55546644     for aa     -1.562502549        -1.552109797       -0.1256026803     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6150923     RMS=    0.7819005703E-02
guidesymcheck> mean and sd:         0.3695640999        0.3307786742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3971339650        1.3971339650       -3.5707493393
guidesymcheck> mean and sd:         0.3671304363        0.3388204656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5036302465        1.6240639452       -3.7436196543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44438 E=    -120.066308775134     steps=   67 RMS= 0.74978E-02 Markov E=    -120.615092267118     t=     2689.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44439 E=    -120.616126973234     steps=  112 RMS= 0.78344E-02 Markov E=    -120.615092267118     t=     2689.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44440 E=    -120.385593905798     steps=  107 RMS= 0.77756E-02 Markov E=    -120.616126973234     t=     2689.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44441 E=    -120.616621954855     steps=   76 RMS= 0.71721E-02 Markov E=    -120.616126973234     t=     2689.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44442 E=    -119.885555951622     steps=   83 RMS= 0.65768E-02 Markov E=    -120.616621954855     t=     2689.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44443 E=    -119.591771130062     steps=  136 RMS= 0.63354E-02 Markov E=    -120.616621954855     t=     2689.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44444 E=    -120.616689964779     steps=   57 RMS= 0.63750E-02 Markov E=    -120.616621954855     t=     2689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44445 E=    -118.978262744947     steps=  105 RMS= 0.58746E-02 Markov E=    -120.616689964779     t=     2689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44446 E=    -120.761854280206     steps=  112 RMS= 0.61063E-02 Markov E=    -120.616689964779     t=     2689.7
guidesymopt> initial guidesym value for identity orientation=    -20.19274068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61531850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26119125     iterations=    15 aa     -1.47741        -1.64179       -0.783386E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26632423     iterations=    14 aa      2.07645        0.546260E-01     2.29751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16836856     iterations=    19 aa      1.53687        -2.63605        -1.48092    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26119125     iterations=     8 aa      1.13508       -0.688309        -2.61465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16836856     iterations=     7 aa    -0.602348       -0.716368        0.117498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18359124     iterations=    12 aa     0.546084         1.68514         1.82264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11259342     iterations=    10 aa     -1.48448       -0.751417        0.995977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30408738     iterations=     8 aa     -1.33567        -2.81769       -0.142561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16836856     iterations=    11 aa      1.12926         1.90892        0.253625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16836856     iterations=     8 aa    -0.855801       -0.420818       -0.649600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16836856     iterations=     9 aa     -1.22142         2.27189         1.23867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33226112     iterations=     8 aa    -0.934004         1.08750        0.248600E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16836856     iterations=    11 aa     -1.00109       -0.120742        -1.26804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61531850     iterations=    23 aa      2.13124         1.07275         1.16488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17936210     iterations=    13 aa    -0.213078        -1.92115         1.19013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34437297     iterations=     7 aa    -0.574565       -0.204484       -0.986697E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26119125     iterations=    13 aa     -2.01880        -1.00001       -0.492598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61531850     iterations=    21 aa     0.463097        -2.21164       -0.886469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12457258     iterations=     9 aa     0.272467        -2.56557        -1.66250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61531850     iterations=    20 aa    -0.752176        0.698235       -0.288746    
guidesymopt> BEST orientation guidesym value     -21.26119125     for aa      1.135075919       -0.6883090468        -2.614650115     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7618543     RMS=    0.6106269228E-02
guidesymcheck> mean and sd:         0.3911376117        0.3501430018 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3777643100        0.3294464791 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4245302781        1.4860922043       -3.6600136584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44447 E=    -120.769245473771     steps=   69 RMS= 0.59471E-02 Markov E=    -120.761854280206     t=     2689.7
guidesymopt> initial guidesym value for identity orientation=    -20.32852271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33426231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38883825     iterations=    13 aa     0.377172        -3.08781       -0.103778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17575225     iterations=     7 aa    -0.730230E-01     1.58437        0.788977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39712360     iterations=    15 aa     -2.19140        -1.17970       -0.828117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27026749     iterations=     8 aa      1.95421       -0.492338       -0.367284    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33426231     iterations=    13 aa    -0.198849         1.02638         1.56731    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33426231     iterations=    21 aa      1.03575        0.828237E-01    -1.52675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15218966     iterations=    19 aa     0.241772         2.34775       -0.965635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38883825     iterations=    11 aa     0.911684        -2.96269       -0.938515E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41613914     iterations=    12 aa    -0.930379        -1.13178        -2.00447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65180924     iterations=    11 aa    -0.934648E-02     1.14382        -1.55579    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33426231     iterations=    11 aa     0.503469        0.784310        0.167464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41214377     iterations=    10 aa    -0.512917         2.37287         1.53089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15218966     iterations=    10 aa     -1.64910        -2.43935         1.51969    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33426231     iterations=    23 aa     -2.03267         2.10616        -1.45514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37264484     iterations=    11 aa     0.332774       -0.351876        0.169019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57279062     iterations=    10 aa    -0.810330       -0.655506         2.72430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41122298     iterations=    10 aa     -1.06401        -2.69013        0.571766    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33426231     iterations=    14 aa     -2.00872        -1.02281       -0.480932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30359420     iterations=     9 aa     0.271606E-02    -2.32730         2.05929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15218966     iterations=     7 aa      1.35115         2.22690        -1.33033    
guidesymopt> BEST orientation guidesym value     -21.33426231     for aa      1.035750456        0.8282373386E-01    -1.526745851     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7692455     RMS=    0.5947071820E-02
guidesymcheck> mean and sd:         0.3789734592        0.3166830260 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3784580838        0.3173553970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.3507357198        1.4067465518       -3.6867744427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44448 E=    -120.590193381959     steps=  132 RMS= 0.73536E-02 Markov E=    -120.769245473771     t=     2689.9
guidesymopt> initial guidesym value for identity orientation=    -20.25665363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.56363376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72708118     iterations=    10 aa      2.03918        -1.23736        -1.69445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34340428     iterations=    10 aa     -1.08704        -1.53859         1.29529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52130096     iterations=     9 aa     -1.72204        -1.96801        -1.42613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34458977     iterations=    10 aa     -1.39937       -0.219858E-01    0.878578E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36926605     iterations=     8 aa      1.80042       -0.344527         2.22919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34340428     iterations=    13 aa    -0.861247         1.86299        -1.68829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62980846     iterations=     9 aa     0.601079        -2.17836       -0.915549    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56363376     iterations=    16 aa     0.577798        0.733060       -0.363085E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29474762     iterations=    13 aa     -1.56157       -0.720553        -1.06714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34340428     iterations=    14 aa      1.10377         1.09877         1.16463    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.56363376     iterations=    10 aa     0.966649        0.258053        -1.22080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62980846     iterations=    14 aa    -0.696910        0.784619       -0.617575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51574278     iterations=    12 aa     0.591671        -1.98859       -0.108564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42142957     iterations=    15 aa      1.17024        -1.17168       -0.824703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32453117     iterations=    12 aa     -1.89595        0.385126        -1.13852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65941695     iterations=     8 aa      2.24079       -0.501907        0.484013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10811387     iterations=    12 aa     0.998933         2.32850        -1.23190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37611106     iterations=     9 aa    -0.591835         1.35287       -0.531019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62980846     iterations=    11 aa     -1.30925        -2.39521        -1.54632    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.56363376     iterations=     9 aa     0.115368        0.968711        0.977892    
guidesymopt> BEST orientation guidesym value     -21.56363376     for aa     0.9666489090        0.2580534994        -1.220795917     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5901934     RMS=    0.7353632005E-02
guidesymcheck> mean and sd:         0.3585852755        0.3303828353 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3440613289        0.3064094728 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.3121041058        1.4060193624       -3.7160328091
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44449 E=    -120.991311804844     steps=   79 RMS= 0.58194E-02 Markov E=    -120.590193381959     t=     2689.9
guidesymopt> initial guidesym value for identity orientation=    -20.28382714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42166332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64808161     iterations=    11 aa     -1.00728       -0.451654E-01     1.18392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64808161     iterations=     9 aa      1.55775        -1.56073       -0.210502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34917865     iterations=    10 aa      1.60723       -0.599108         2.34372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54865973     iterations=    14 aa      2.02410       -0.339603       -0.765602    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54865973     iterations=     7 aa     -1.21410        0.754253E-01   -0.865300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24899633     iterations=    15 aa      1.62088        0.909537E-01    0.721618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07095782     iterations=     9 aa     -2.23692        0.401893        0.627112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49775037     iterations=     6 aa     0.873360E-01    0.133858        -2.91004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49775037     iterations=    16 aa    -0.958112E-01    0.533158E-01    0.367742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64808161     iterations=     8 aa    -0.749583        -1.28708         2.90883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43253587     iterations=     9 aa     -2.79615       -0.207922E-01    0.421108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23948069     iterations=    10 aa     -1.12292        0.262335       -0.414020    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42166332     iterations=    13 aa    -0.755323        -2.09591        0.327265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14247385     iterations=    14 aa     0.671697        -1.02522         2.37389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24412647     iterations=    14 aa     0.767326E-01    0.322202       -0.747854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50091203     iterations=    10 aa      1.00624         1.39861       -0.930261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23948069     iterations=    11 aa    -0.844058        0.961948        -1.49950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49775037     iterations=     9 aa    -0.884595E-01    0.638729E-01    0.132812    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42792143     iterations=    14 aa     -2.17768        0.256912         1.44806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07095782     iterations=    12 aa      1.04022        0.777027         2.50536    
guidesymopt> BEST orientation guidesym value     -21.42166332     for aa    -0.7553227838        -2.095913987        0.3272654038     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9913118     RMS=    0.5819394619E-02
guidesymcheck> mean and sd:         0.3790812470        0.3256023407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3797835051        1.3797835051       -3.7426011233
guidesymcheck> mean and sd:         0.3735470284        0.3176131044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.3513275953        1.4520752480       -3.8214367674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44450 E=    -120.468593236859     steps=   92 RMS= 0.61767E-02 Markov E=    -120.991311804844     t=     2690.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44451 E=    -120.647191490777     steps=   70 RMS= 0.71007E-02 Markov E=    -120.991311804844     t=     2690.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44452 E=    -120.990782595837     steps=   99 RMS= 0.59754E-02 Markov E=    -120.991311804844     t=     2690.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44453 E=    -120.991533006369     steps=   67 RMS= 0.58576E-02 Markov E=    -120.990782595837     t=     2690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44454 E=    -120.156430897217     steps=   79 RMS= 0.79996E-02 Markov E=    -120.991533006369     t=     2690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44455 E=    -118.729810655725     steps=   87 RMS= 0.62094E-02 Markov E=    -120.991533006369     t=     2690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44456 E=    -120.990885026676     steps=   64 RMS= 0.73019E-02 Markov E=    -120.991533006369     t=     2690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44457 E=    -119.935513458186     steps=  130 RMS= 0.59592E-02 Markov E=    -120.990885026676     t=     2690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44458 E=    -119.544162739273     steps=   84 RMS= 0.78329E-02 Markov E=    -120.990885026676     t=     2690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44459 E=    -120.949725846867     steps=   53 RMS= 0.70064E-02 Markov E=    -120.990885026676     t=     2690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44460 E=    -120.958235520279     steps=   64 RMS= 0.59323E-02 Markov E=    -120.990885026676     t=     2690.5
guidesymopt> initial guidesym value for identity orientation=    -20.36321824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41957772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30550089     iterations=    10 aa      1.09932        -2.76842       -0.760879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49008384     iterations=    19 aa      2.79028        -1.34685        0.966466E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26219788     iterations=    11 aa     0.188210        -1.95730        0.226802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66816400     iterations=    16 aa     0.539553        0.397581        0.193219    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41957772     iterations=    13 aa      1.11412       -0.176683        -1.97067    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41957772     iterations=    16 aa     -2.19160         1.79999        -1.42973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50027848     iterations=     7 aa      1.79530         1.15914        -1.43072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36840987     iterations=    17 aa    -0.885499E-01    -1.40762         1.93838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50027848     iterations=    11 aa     0.285527         1.83758       -0.338330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30550089     iterations=     7 aa      2.40031         1.10654        0.128040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43162424     iterations=     7 aa     0.373787       -0.284041        0.228908E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20458466     iterations=    17 aa    -0.396102       -0.873053        0.602099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20458466     iterations=     9 aa    -0.312219       -0.918274        0.782881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50027848     iterations=    11 aa     0.642878         1.77730       -0.603612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22237190     iterations=     8 aa     -2.15115         1.14550       -0.494897    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65062688     iterations=    10 aa      1.49513        -1.73236        0.185044    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41957772     iterations=    13 aa    -0.329668         1.03176         1.75709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38769141     iterations=     8 aa     -1.13793         1.53135        -1.52289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36840987     iterations=     9 aa      1.83124        -1.25062        -1.21170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23544370     iterations=     8 aa     -3.01165       -0.362306        0.783240    
guidesymopt> BEST orientation guidesym value     -21.41957772     for aa     0.8607849706        0.4363784024       -0.8359220285     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9582355     RMS=    0.5932336870E-02
guidesymcheck> mean and sd:         0.3828162929        0.3377177692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3856069345        0.3452975997 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44461 E=    -120.990926524565     steps=   93 RMS= 0.69364E-02 Markov E=    -120.958235520279     t=     2690.6
guidesymopt> initial guidesym value for identity orientation=    -20.40151679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37862260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.23777139     iterations=    16 aa    -0.937583E-01     2.34172        0.854094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46325336     iterations=     9 aa      1.04024        -1.30923         1.23539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70357685     iterations=     9 aa    -0.996498        0.917255E-01    0.886567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55282490     iterations=    11 aa      3.09773       -0.141169        0.116482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08658628     iterations=     9 aa     -2.14243        0.656966        0.478269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08658628     iterations=    10 aa     0.962544       -0.204180        0.959997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40574272     iterations=     8 aa    -0.748280       -0.997797       -0.572623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69952974     iterations=    15 aa     -1.61217        -1.90036        0.286008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23777139     iterations=     7 aa      1.19064         1.85693        0.207622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45207087     iterations=    10 aa     0.520228        -1.73093        -1.54070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66248021     iterations=     9 aa     0.998285         1.04595        -2.57113    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37862260     iterations=    10 aa      1.03999        -2.24980         1.10032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70357685     iterations=    14 aa    -0.943970       -0.866417         2.36827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55044162     iterations=    15 aa    -0.650981        0.805536        0.321202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29188036     iterations=     6 aa      1.82668       -0.121879         1.14252    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.37862260     iterations=    12 aa     0.983772        0.226322        -1.29071    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37862260     iterations=     9 aa     -2.40730         1.09235        -1.30096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25960270     iterations=     5 aa     -1.16485       -0.362894        0.581784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28661112     iterations=     8 aa      2.25818       -0.881708       -0.644572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55044162     iterations=    18 aa     -1.26118       -0.783720E-01     2.01742    
guidesymopt> BEST orientation guidesym value     -21.37862260     for aa      1.149667837       -0.5967536116        -2.534507716     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9909265     RMS=    0.6936350601E-02
guidesymcheck> mean and sd:         0.3906506470        0.3381637916 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3904155609        0.3401098608 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44462 E=    -120.991457629656     steps=   70 RMS= 0.51700E-02 Markov E=    -120.990926524565     t=     2690.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44463 E=    -120.039643308453     steps=   92 RMS= 0.64649E-02 Markov E=    -120.991457629656     t=     2690.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44464 E=    -120.003215634251     steps=   83 RMS= 0.73094E-02 Markov E=    -120.991457629656     t=     2690.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44465 E=    -120.795034808562     steps=   53 RMS= 0.68994E-02 Markov E=    -120.991457629656     t=     2690.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44466 E=    -120.990578232781     steps=   69 RMS= 0.72332E-02 Markov E=    -120.991457629656     t=     2690.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44467 E=    -119.696255950588     steps=   66 RMS= 0.74403E-02 Markov E=    -120.990578232781     t=     2690.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44468 E=    -120.157092487847     steps=  108 RMS= 0.75083E-02 Markov E=    -120.990578232781     t=     2690.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44469 E=    -119.673948574276     steps=  155 RMS= 0.69720E-02 Markov E=    -120.990578232781     t=     2691.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44470 E=    -120.050528735520     steps=  150 RMS= 0.76643E-02 Markov E=    -120.990578232781     t=     2691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44471 E=    -119.660324691447     steps=  156 RMS= 0.78511E-02 Markov E=    -120.990578232781     t=     2691.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44472 E=    -120.911881957143     steps=   55 RMS= 0.71512E-02 Markov E=    -120.990578232781     t=     2691.2
guidesymopt> initial guidesym value for identity orientation=    -20.36979724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60441584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42902106     iterations=    10 aa     -1.40141         1.52837       -0.811268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42558745     iterations=     8 aa     0.497264         1.45800        0.215549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42558745     iterations=    11 aa    -0.684059        -1.45210        0.373339E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.47874996     iterations=    29 aa     0.637572        -2.32203        0.952500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51610007     iterations=     9 aa      1.63771        -1.71277       -0.459222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46485933     iterations=    14 aa    -0.786482       -0.988585        -1.70035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44929216     iterations=     9 aa     0.364721         1.45770         1.20068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46244053     iterations=     7 aa     -1.95965         1.39079        0.604000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10716586     iterations=    14 aa    -0.583472       -0.743932        0.112908E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54570218     iterations=     8 aa      2.05012         1.42016        0.166980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10716586     iterations=    14 aa     0.270569        -1.04944         1.69058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10716586     iterations=    14 aa    -0.602717         2.31764        0.978494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54120893     iterations=     7 aa      1.57268        0.744945         1.26518    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58434593     iterations=    10 aa    -0.952346         1.68479        0.527005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60230183     iterations=    14 aa      1.03490        -1.79402        0.198085E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10716586     iterations=    22 aa    -0.301656       -0.915704        0.651722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71507860     iterations=    31 aa      2.13258         1.23948         1.17713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58434593     iterations=    12 aa     0.212320         1.90089       -0.318576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46485933     iterations=     8 aa     -1.54331       -0.487077        -2.65798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41402210     iterations=     7 aa     -1.58999        0.578687         1.56160    
guidesymopt> BEST orientation guidesym value     -21.47874996     for aa     0.6375716710        -2.322033031        0.9525000207     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9118820     RMS=    0.7151242939E-02
guidesymcheck> mean and sd:         0.3963677780        0.3635561235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7758232440        1.7758232440       -3.7848288793
guidesymcheck> mean and sd:         0.4012986784        0.3689408966 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8268790831        1.8292445086       -4.0895307366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44473 E=    -120.535210756825     steps=   65 RMS= 0.62473E-02 Markov E=    -120.911881957143     t=     2691.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44474 E=    -120.248725166562     steps=  101 RMS= 0.68105E-02 Markov E=    -120.911881957143     t=     2691.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44475 E=    -120.311805638128     steps=   69 RMS= 0.78692E-02 Markov E=    -120.911881957143     t=     2691.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44476 E=    -120.768851165376     steps=   59 RMS= 0.58886E-02 Markov E=    -120.911881957143     t=     2691.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44477 E=    -120.912754204140     steps=   64 RMS= 0.67455E-02 Markov E=    -120.911881957143     t=     2691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44478 E=    -120.275958095953     steps=   76 RMS= 0.68459E-02 Markov E=    -120.912754204140     t=     2691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44479 E=    -120.283226745773     steps=  108 RMS= 0.73571E-02 Markov E=    -120.912754204140     t=     2691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44480 E=    -120.912488882323     steps=   68 RMS= 0.64315E-02 Markov E=    -120.912754204140     t=     2691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44481 E=    -120.217246159094     steps=   61 RMS= 0.79107E-02 Markov E=    -120.912488882323     t=     2691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44482 E=    -120.911815000362     steps=   50 RMS= 0.60716E-02 Markov E=    -120.912488882323     t=     2691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44483 E=    -120.624856432510     steps=   68 RMS= 0.75318E-02 Markov E=    -120.911815000362     t=     2691.7
guidesymopt> initial guidesym value for identity orientation=    -20.46508670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64749226    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64749226     iterations=    10 aa    -0.689329        -2.99709       -0.839513E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11372407     iterations=    13 aa     0.367646        -1.03422         1.81815    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11372407     iterations=    11 aa    -0.556425       -0.753340        0.286940E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45385526     iterations=    15 aa     -1.03899       -0.883765         1.20869    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.47101361     iterations=    11 aa    -0.256845E-01    -2.29444        0.660119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01291248     iterations=    11 aa      1.01524        -1.99846       -0.575647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40757140     iterations=    10 aa      1.36026       -0.813612       -0.254633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11372407     iterations=    22 aa      1.85064         1.24278       -0.362961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60364111     iterations=    10 aa    -0.740030E-01     1.62867         1.60782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45725131     iterations=     8 aa     0.225069        -1.46233         2.45070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11372407     iterations=     8 aa      1.31827         1.76767        0.121362E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16006343     iterations=    10 aa     0.564753       -0.813949       -0.567753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42913195     iterations=     8 aa      1.40622        -1.39289         1.82730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53307235     iterations=     9 aa     0.762397       -0.555560         2.42614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50574104     iterations=    13 aa     -1.89997         1.32144         1.69817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16006343     iterations=     8 aa     0.351282       -0.964468        -1.03761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11372407     iterations=    23 aa     -1.14845        0.602525        -2.52788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45234894     iterations=     9 aa     -1.21985        0.931298         1.45393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16006343     iterations=     9 aa    -0.839134        -1.17577        -2.71950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53307235     iterations=     8 aa    -0.134388       -0.703711        0.293195    
guidesymopt> BEST orientation guidesym value     -21.47101361     for aa    -0.2568454938E-01    -2.294444501        0.6601185544     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6248564     RMS=    0.7531831755E-02
guidesymcheck> mean and sd:         0.3982580936        0.3681587303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5961232216        1.5961232216       -3.4739542072
guidesymcheck> mean and sd:         0.4129695574        0.3763306710 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44484 E=    -120.243697960939     steps=   55 RMS= 0.64492E-02 Markov E=    -120.624856432510     t=     2691.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44485 E=    -120.619653058433     steps=   76 RMS= 0.79166E-02 Markov E=    -120.624856432510     t=     2691.8
guidesymopt> initial guidesym value for identity orientation=    -20.44726828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62615801    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11923503     iterations=    12 aa    -0.139907       -0.949821        0.929535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40042896     iterations=     8 aa     0.200819       -0.745777E-01     1.39922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11923503     iterations=     8 aa    -0.415717       -0.829094        0.340575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47972728     iterations=     8 aa      1.41196         1.16931         1.01423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56885106     iterations=     8 aa    -0.443703       -0.296910         2.61889    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12284862     iterations=    15 aa     -2.25836       -0.803634         1.06020    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12284862     iterations=    18 aa     -2.28786       -0.304120        0.858511    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12284862     iterations=    16 aa    -0.727203         2.12780       -0.667200    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47828457     iterations=    13 aa      2.19486        -1.69902         1.39293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76200710     iterations=     8 aa    -0.794063        -1.18166        -1.93174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54047900     iterations=     8 aa     -2.67797        0.706708        0.362459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42429904     iterations=     7 aa      1.95462       -0.623744        -2.08962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11923503     iterations=    15 aa      1.81510         1.31051       -0.325796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47513470     iterations=     9 aa     -1.85313        0.315278         1.79270    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47828457     iterations=    31 aa     -1.92216        -1.16562       -0.447054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62570444     iterations=     8 aa    -0.819481        -2.29264       -0.361383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12284862     iterations=    15 aa      1.10444         2.37099        -1.35440    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12284862     iterations=    14 aa     -1.89048         1.06853        0.151624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94682936     iterations=     7 aa      1.10241        -1.94943       -0.513467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12284862     iterations=    19 aa     0.429703       -0.914639       -0.889536    
guidesymopt> BEST orientation guidesym value     -21.47828457     for aa      2.194862870        -1.699021011         1.392934793     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6196531     RMS=    0.7916594117E-02
guidesymcheck> mean and sd:         0.3975836272        0.3667237917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6135191036        1.6135191036       -3.4692857913
guidesymcheck> mean and sd:         0.4102719329        0.3734737398 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44486 E=    -119.583386345415     steps=   91 RMS= 0.64341E-02 Markov E=    -120.619653058433     t=     2691.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44487 E=    -118.913192348306     steps=   97 RMS= 0.65568E-02 Markov E=    -120.619653058433     t=     2692.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44488 E=    -120.131788550151     steps=  167 RMS= 0.66503E-02 Markov E=    -120.619653058433     t=     2692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44489 E=    -120.789677397771     steps=   83 RMS= 0.73721E-02 Markov E=    -120.619653058433     t=     2692.1
guidesymopt> initial guidesym value for identity orientation=    -20.38493702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53580454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45311285     iterations=     7 aa    -0.415189        0.584409        -2.35056    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.55761498     iterations=    23 aa     -2.36125         1.40909        -1.38361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21152909     iterations=    16 aa     -1.98886        -1.66512         1.32564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64999994     iterations=     8 aa      1.65838        -1.82182        0.590826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21152909     iterations=    16 aa     -1.52621        -2.37910         1.48745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08964755     iterations=     8 aa     0.923824         1.99176        0.198302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69764985     iterations=    17 aa     0.719961        -1.31237        0.774790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69764985     iterations=     9 aa     0.509079        -1.38083        0.534733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86267956     iterations=    18 aa    -0.661648        0.664045       -0.308655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39594330     iterations=     9 aa    -0.483844         2.93696       -0.108695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53380193     iterations=     8 aa     0.752916        0.914637        -1.77298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47423910     iterations=     8 aa     0.908193        -2.02973         1.85445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69764985     iterations=     8 aa      2.01911        0.628607        -1.80158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44886573     iterations=     8 aa     0.653988        -1.74899       -0.362740E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21152909     iterations=     9 aa     -1.69401        -2.16475         1.44781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37536891     iterations=     8 aa     -1.60863        0.180694E-01    0.199241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50307294     iterations=    16 aa    -0.377140        0.974717E-01    0.974455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47423910     iterations=    10 aa     -1.17553        -1.28853        0.322878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47289466     iterations=    11 aa     -1.00579         1.23388        -2.35602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21152909     iterations=    13 aa     -1.51782        -2.38891         1.48905    
guidesymopt> BEST orientation guidesym value     -21.55761498     for aa     -2.361252328         1.409088880        -1.383606675     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7896774     RMS=    0.7372095988E-02
guidesymcheck> mean and sd:         0.3833978271        0.3629780522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3932015782        0.3633843761 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44490 E=    -119.883190711592     steps=   80 RMS= 0.67443E-02 Markov E=    -120.789677397771     t=     2692.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44491 E=    -119.648044492330     steps=   75 RMS= 0.71249E-02 Markov E=    -120.789677397771     t=     2692.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44492 E=    -120.790064234763     steps=   79 RMS= 0.55168E-02 Markov E=    -120.789677397771     t=     2692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44493 E=    -120.789597222403     steps=   48 RMS= 0.62170E-02 Markov E=    -120.790064234763     t=     2692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44494 E=    -120.124690623636     steps=   80 RMS= 0.75380E-02 Markov E=    -120.789597222403     t=     2692.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44495 E=    -120.214791034380     steps=   75 RMS= 0.60295E-02 Markov E=    -120.789597222403     t=     2692.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44496 E=    -120.499815144852     steps=  112 RMS= 0.67449E-02 Markov E=    -120.789597222403     t=     2692.5
guidesymopt> initial guidesym value for identity orientation=    -20.25048980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75528114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56713654     iterations=     8 aa     -1.28325         1.50305        0.315980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34039348     iterations=    23 aa    -0.564486       -0.131669        -1.57708    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99642501     iterations=     8 aa    -0.957725       -0.432144        -1.00056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30444828     iterations=     7 aa     0.252737        -2.05373       -0.449076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36767943     iterations=    22 aa    -0.561240        -1.75503         1.94963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40014424     iterations=    13 aa     -1.29901        -2.11859       -0.627966    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08804489     iterations=     7 aa    -0.692198E-01    -1.08939        -1.74397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32612179     iterations=    15 aa     -3.26633       -0.413634        0.642832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37937241     iterations=    23 aa    -0.480490E-01    0.738474E-01    0.161916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40014424     iterations=    16 aa    -0.694457        -2.32197       -0.401148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34039348     iterations=     9 aa     0.112742       -0.556951         1.43000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30289594     iterations=     9 aa     -2.47678       -0.298829        -1.61603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34276428     iterations=     7 aa    -0.582484         2.94839        0.842224    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50773246     iterations=    10 aa     -1.65848        -1.47712       -0.258688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42342470     iterations=    11 aa     -1.33883         1.21845         1.15116    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50773246     iterations=    10 aa      2.57735        -1.35439         1.45438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34276428     iterations=     8 aa    -0.177501E-01   -0.736990         2.54242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56713654     iterations=     9 aa    -0.390922        -1.23049        -1.34814    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.50773246     iterations=    22 aa     -1.15104         3.18934        -1.39470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36767943     iterations=    11 aa     0.253342E-01    -2.11163         2.34695    
guidesymopt> BEST orientation guidesym value     -21.50773246     for aa     -1.151035007         3.189336366        -1.394695529     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4998151     RMS=    0.6744886512E-02
guidesymcheck> mean and sd:         0.3872821178        0.3708864009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5581143465        1.5581143465       -3.1155576575
guidesymcheck> mean and sd:         0.3853779475        0.3516507886 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44497 E=    -120.237965204978     steps=  106 RMS= 0.59392E-02 Markov E=    -120.499815144852     t=     2692.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44498 E=    -120.030793302254     steps=   70 RMS= 0.78122E-02 Markov E=    -120.499815144852     t=     2692.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44499 E=    -119.976849203213     steps=  116 RMS= 0.75232E-02 Markov E=    -120.499815144852     t=     2692.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44500 E=    -118.888097981899     steps=  128 RMS= 0.58958E-02 Markov E=    -120.499815144852     t=     2692.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44501 E=    -119.884792455248     steps=   63 RMS= 0.74121E-02 Markov E=    -120.499815144852     t=     2692.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44502 E=    -119.628765519589     steps=   83 RMS= 0.71044E-02 Markov E=    -120.499815144852     t=     2692.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44503 E=    -120.347157756280     steps=  102 RMS= 0.77228E-02 Markov E=    -120.499815144852     t=     2692.9
guidesymopt> initial guidesym value for identity orientation=    -20.45848325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11240352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99843493     iterations=    12 aa      2.38747       -0.815733        -1.19969    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43126029     iterations=    10 aa      1.65105         1.47675        -1.46969    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.61279680     iterations=    11 aa    -0.903829        0.939943         2.52693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88667662     iterations=     8 aa    -0.889385        0.551325        0.453003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11240352     iterations=    12 aa      1.02935        0.639423         2.31006    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.61279680     iterations=    14 aa    -0.358515        -2.22309        0.526786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44189661     iterations=     7 aa    -0.546360         2.11080        -1.93601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11240352     iterations=    28 aa     -1.80028         1.28911        0.104725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88667662     iterations=     8 aa     0.972426         1.12040        -2.59151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28945528     iterations=    11 aa     -1.53765        0.754572        -1.37529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99843493     iterations=    12 aa      2.37012       -0.600618E-01   -0.937652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11240352     iterations=     9 aa     -2.20364        -1.36969         1.24304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60520857     iterations=     8 aa     -3.13708       -0.188703       -0.157699    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13457316     iterations=    12 aa     -1.65963         1.62616       -0.203283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62234668     iterations=    16 aa     0.209988         1.66834       -0.196803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40190764     iterations=     5 aa      1.69208        -1.79256        0.550429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60520857     iterations=    12 aa     0.605615E-01    0.907251E-01    -1.39803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99843493     iterations=    14 aa      1.19578         1.84297        0.159862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25940497     iterations=    14 aa    -0.239544        0.278163       -0.230686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60520857     iterations=    10 aa      2.48081        -1.81129        0.113793    
guidesymopt> BEST orientation guidesym value     -21.61279680     for aa    -0.9038285906        0.9399428367         2.526930571     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3471578     RMS=    0.7722761178E-02
guidesymcheck> mean and sd:         0.3569316379        0.3042777994 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3674501736        0.3276083505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3898585004        1.9234320576       -2.9980273511
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44504 E=    -119.536686834137     steps=  101 RMS= 0.66518E-02 Markov E=    -120.347157756280     t=     2693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44505 E=    -119.700495332466     steps=   82 RMS= 0.77887E-02 Markov E=    -120.347157756280     t=     2693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44506 E=    -119.259191586410     steps=  150 RMS= 0.51121E-02 Markov E=    -120.347157756280     t=     2693.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44507 E=    -119.950227801109     steps=  160 RMS= 0.54506E-02 Markov E=    -120.347157756280     t=     2693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44508 E=    -120.062296341957     steps=  104 RMS= 0.74491E-02 Markov E=    -120.347157756280     t=     2693.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44509 E=    -119.747696525632     steps=  148 RMS= 0.66228E-02 Markov E=    -120.347157756280     t=     2693.3
guidesymopt> initial guidesym value for identity orientation=    -20.35319121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20240691    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26000258     iterations=    12 aa    -0.325372E-01    -2.28997        0.732655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38040908     iterations=    15 aa     0.223710        0.355430         3.16444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52808392     iterations=    10 aa     -1.16418       -0.461494        0.298240    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26000258     iterations=    16 aa     0.641763        -2.31213         1.01017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78686106     iterations=    12 aa     -2.46056       -0.697516         1.22082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41737842     iterations=     8 aa     -1.04768        0.660799         1.49260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36375291     iterations=     9 aa     0.635996E-01     2.76340        0.997439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45250590     iterations=     8 aa     -1.23383         1.43535        -1.10851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62288632     iterations=     8 aa     -1.03077        0.439987        0.898862    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26000258     iterations=    13 aa    -0.660162         1.03746         2.25873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78686106     iterations=    10 aa     0.713765       -0.622271        0.429279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43115243     iterations=     7 aa     -2.02306        0.849419        -1.59193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15192171     iterations=     8 aa     -1.21109         1.65755        -1.76603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35529748     iterations=    10 aa     0.383435E-01     2.13181       -0.126159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20240691     iterations=    12 aa     0.621030         2.07245        0.523217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76186568     iterations=     8 aa      2.01993         1.28262         1.34045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43115243     iterations=    12 aa     0.985024        0.877513       -0.151311    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36375291     iterations=     8 aa     0.498479E-01   -0.983067         2.55097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45250590     iterations=    11 aa     0.988493        -1.15358        -1.27935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45250590     iterations=    12 aa     0.867294E-01     2.36587        -1.97373    
guidesymopt> BEST orientation guidesym value     -21.26000258     for aa    -0.6601619133         1.037460761         2.258727787     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7476965     RMS=    0.6622767177E-02
guidesymcheck> mean and sd:         0.4170923131        0.3357197538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3802915154        0.2749985485 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44510 E=    -119.778343404308     steps=   65 RMS= 0.62888E-02 Markov E=    -119.747696525632     t=     2693.4
guidesymopt> initial guidesym value for identity orientation=    -20.36255765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97458211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54443928     iterations=    10 aa     -2.00162        0.895723        -1.57294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79975183     iterations=     8 aa     0.826399        -1.45206        0.920626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52464475     iterations=    16 aa     0.388988         1.24655        -1.32927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46597900     iterations=     9 aa      1.31831        0.637972        0.842300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46391550     iterations=    10 aa     0.911277       -0.151585       -0.612790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64685195     iterations=    12 aa    -0.660469        0.819861       -0.364490E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71302787     iterations=     7 aa     -1.30514       -0.178953       -0.413586E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43180092     iterations=     7 aa     0.282599        0.153252       -0.487160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64632016     iterations=    12 aa     0.575682         1.98505         1.24125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39813199     iterations=    12 aa    -0.656579        -1.74852        0.838114E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26079305     iterations=    11 aa     -1.01697         2.21642         1.22550    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.27109830     iterations=    13 aa      1.10944       -0.934618        -2.81561    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27109830     iterations=    11 aa     0.560689        0.769208        0.102907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26079305     iterations=    17 aa      2.34301       -0.284776        -1.09182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26079305     iterations=    16 aa     0.358462         2.16706        0.626872    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81434433     iterations=    11 aa     0.419672       -0.812666       -0.267216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38089091     iterations=    15 aa     -2.00818        -1.62907       -0.841312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85794933     iterations=    25 aa      1.79298        -1.33692        0.254781E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97458211     iterations=    20 aa     0.727165        0.536365         2.26154    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80897298     iterations=    11 aa      1.03773        0.874972         2.47617    
guidesymopt> BEST orientation guidesym value     -21.27109830     for aa      1.109444931       -0.9346180205        -2.815611915     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7783434     RMS=    0.6288768589E-02
guidesymcheck> mean and sd:         0.4125817503        0.3079907130 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3982799400        0.2817300997 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44511 E=    -120.082623600536     steps=   91 RMS= 0.76209E-02 Markov E=    -119.778343404308     t=     2693.5
guidesymopt> initial guidesym value for identity orientation=    -20.30130002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04970413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57060428     iterations=    11 aa     -1.92610        -1.81774        -1.56983    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61461011     iterations=    11 aa     -1.26207        0.187336       -0.804554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27180369     iterations=    13 aa    -0.703417        0.299562        -1.28403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07855868     iterations=    14 aa     0.975858        0.235055        -1.18124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92312554     iterations=    16 aa      1.24734        0.302359         2.23759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82569423     iterations=     9 aa     -1.14918       -0.444513         1.78665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92312554     iterations=    12 aa     -2.09688        0.794102        0.738247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92310702     iterations=    21 aa      1.76220         2.17706         1.36727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52592062     iterations=     9 aa    -0.891517         1.51586        0.716049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29852896     iterations=     9 aa    -0.549765        -2.51088        -1.98413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42861579     iterations=     9 aa      1.11646        -1.12979       -0.443633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88071457     iterations=    10 aa     0.799533        0.895668E-01    -1.29403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39173474     iterations=     9 aa     0.681692        -2.80199       -0.225290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92310702     iterations=    17 aa      1.14537        -1.95614       -0.419718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82569423     iterations=    11 aa      1.87683         1.74787         1.46236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88071457     iterations=    26 aa     0.784423        0.130916        -1.19236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61461011     iterations=    14 aa     0.576168         2.06145         1.26385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82569423     iterations=    16 aa     0.541546         1.29362        -2.34908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83246373     iterations=     9 aa     0.783483        0.155321         1.48707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04970413     iterations=     8 aa     -1.09160         1.13317        -2.87375    
guidesymopt> BEST orientation guidesym value     -21.07855868     for aa     0.9758579915        0.2350553251        -1.181238762     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0826236     RMS=    0.7620871227E-02
guidesymcheck> mean and sd:         0.4365978752        0.3102524771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3999242448        1.3999242448       -3.2722019985
guidesymcheck> mean and sd:         0.4133937234        0.2708960895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44512 E=    -119.960274140743     steps=   68 RMS= 0.77040E-02 Markov E=    -120.082623600536     t=     2693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44513 E=    -120.164502868820     steps=   69 RMS= 0.53850E-02 Markov E=    -120.082623600536     t=     2693.6
guidesymopt> initial guidesym value for identity orientation=    -20.44136868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28856597    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28856597     iterations=    14 aa     -2.23251         1.67158         1.51989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.28320958     iterations=    11 aa     -2.22205         1.50660        -1.38763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.28320958     iterations=    14 aa     0.457813        0.854279        0.430152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04620467     iterations=     8 aa      2.01964        -1.25804        0.337525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66902361     iterations=    11 aa     -1.28235       -0.948562         1.04696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76079931     iterations=    10 aa     -1.36610        0.798291       -0.559035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45292479     iterations=     7 aa      2.70493        0.565515E-01   -0.596884E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79884242     iterations=     9 aa     0.479525         1.22129        -1.70968    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28856597     iterations=    17 aa     0.358524        -1.11112         1.79107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43753245     iterations=    10 aa     0.458331        -2.01912        -2.33298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64220975     iterations=    12 aa    -0.512308        0.151998        0.490877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56273079     iterations=     9 aa    -0.463067       -0.364645        -2.26183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79884242     iterations=    17 aa    -0.726688        0.869917        0.168923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20245734     iterations=    11 aa    -0.580017        -1.01388        -1.95307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63816803     iterations=    11 aa     -3.02899       -0.726626       -0.266264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20245734     iterations=    18 aa     -2.47250       -0.474227         1.23706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59864936     iterations=    13 aa     0.274786        -1.87809       -0.376183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79884242     iterations=    18 aa     0.606673         1.20787        -1.86279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20245734     iterations=    10 aa     -2.33860        0.290930        0.964174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45292479     iterations=     9 aa    -0.353882        0.358479        -1.79144    
guidesymopt> BEST orientation guidesym value     -21.28856597     for aa     0.3585238794        -1.111120385         1.791074376     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1645029     RMS=    0.5385006959E-02
guidesymcheck> mean and sd:         0.4127758064        0.2847061718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.3029873447        1.3029873447       -2.9168796305
guidesymcheck> mean and sd:         0.4305169774        0.3304135451 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4755114481        2.4420306194       -3.3880523427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44514 E=    -120.201331514525     steps=  117 RMS= 0.74293E-02 Markov E=    -120.164502868820     t=     2693.7
guidesymopt> initial guidesym value for identity orientation=    -20.52963489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35144457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02603629     iterations=    14 aa     -1.60336         1.47312       -0.392693E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53458375     iterations=     8 aa    -0.246184        -1.52756        -1.46192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62932646     iterations=    16 aa     0.856609        -1.28638         1.44388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73538048     iterations=     6 aa      1.03865         1.55629         1.71722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03019867     iterations=     6 aa     -2.33582        0.379135       -0.624601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91604175     iterations=     7 aa      1.37900        0.904375        -1.32957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23068692     iterations=    10 aa      1.25401        0.798031E-01     1.97229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.25276811     iterations=    14 aa     -2.42047        0.531434        -1.09990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00012331     iterations=    10 aa     -1.19259        -2.34073        -1.03512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53458375     iterations=     4 aa     -1.89420        -1.33156         1.89293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55871452     iterations=    13 aa     0.424930         2.58048        0.974040    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91604175     iterations=     8 aa      1.05870        -1.44371         1.16638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73538048     iterations=    11 aa     -1.48165        0.578316       -0.334482    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35144457     iterations=     9 aa    -0.477100       -0.890350        0.310622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45525969     iterations=    11 aa      1.93047         1.95363        0.290364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54481469     iterations=     9 aa    -0.295437        0.434040        -1.14325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73538048     iterations=    14 aa    -0.802524         1.59846        -1.43795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63051566     iterations=     7 aa    -0.314542        0.143902        -3.12363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03019867     iterations=    11 aa     0.846335       -0.593689        -1.97549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03019867     iterations=    10 aa     -1.57700        -1.69124        0.379717    
guidesymopt> BEST orientation guidesym value     -21.35144457     for aa      2.148692302        0.5968890912       -0.7304282231     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2013315     RMS=    0.7429282383E-02
guidesymcheck> mean and sd:         0.4148484077        0.3596425031 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6130988730        1.6130988730       -2.9621856666
guidesymcheck> mean and sd:         0.4049004533        0.3014672976 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44515 E=    -118.839443892957     steps=  117 RMS= 0.64927E-02 Markov E=    -120.201331514525     t=     2693.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44516 E=    -120.277106824714     steps=   89 RMS= 0.52133E-02 Markov E=    -120.201331514525     t=     2693.9
guidesymopt> initial guidesym value for identity orientation=    -20.64445347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22189436    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07324950     iterations=     9 aa     0.242759        0.749086        -1.78863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80782644     iterations=     5 aa    -0.905489        0.810436         1.58283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10230082     iterations=    13 aa    -0.475184         1.25072         2.66942    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22189436     iterations=    35 aa    -0.634515         2.15809       -0.647092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80190141     iterations=    13 aa     -1.08776         1.40191        0.997404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17968753     iterations=    16 aa      1.87817        -1.99349         1.33590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99404009     iterations=    12 aa     -1.12137       -0.601530         2.07779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82187954     iterations=     8 aa     -1.88259       -0.585536        -1.63163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17968753     iterations=     8 aa      2.55327        -1.50964         1.43314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73367873     iterations=    12 aa     -2.14510         2.16555       -0.478133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74293792     iterations=     8 aa      1.04055        -1.69876       -0.107072E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62552227     iterations=     7 aa    -0.359870        -1.81292        0.436445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99404009     iterations=    12 aa    -0.981281        -1.14679         2.68221    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22189436     iterations=    19 aa     0.917331       -0.360179        0.610861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73367873     iterations=    11 aa    -0.525157E-01    0.386775         2.18702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79775543     iterations=    13 aa    -0.166518        0.191748         1.03256    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22189436     iterations=    22 aa     -2.31605       -0.318343        0.918295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99404009     iterations=    12 aa    -0.936560        0.436581        0.427725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07324950     iterations=    10 aa    -0.274241        0.628768       -0.405004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71742835     iterations=     8 aa     0.315798       -0.167023         2.81630    
guidesymopt> BEST orientation guidesym value     -21.22189436     for aa     -2.314166023       -0.5623591690         1.015319869     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2771068     RMS=    0.5213310242E-02
guidesymcheck> mean and sd:         0.4460322570        0.3122794345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5389421737        1.5389421737       -3.6078985553
guidesymcheck> mean and sd:         0.4654440631        0.3488772422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8596041590        2.6924775878       -3.7000350764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44517 E=    -118.833098547539     steps=  125 RMS= 0.69022E-02 Markov E=    -120.277106824714     t=     2694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44518 E=    -119.790570434998     steps=   83 RMS= 0.62094E-02 Markov E=    -120.277106824714     t=     2694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44519 E=    -120.062651152187     steps=   54 RMS= 0.65694E-02 Markov E=    -120.277106824714     t=     2694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44520 E=    -119.889858511530     steps=   58 RMS= 0.74482E-02 Markov E=    -120.277106824714     t=     2694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44521 E=    -119.929499119177     steps=   98 RMS= 0.59713E-02 Markov E=    -120.277106824714     t=     2694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44522 E=    -119.292217497976     steps=   68 RMS= 0.72931E-02 Markov E=    -120.277106824714     t=     2694.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44523 E=    -119.293629540715     steps=   97 RMS= 0.78146E-02 Markov E=    -120.277106824714     t=     2694.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44524 E=    -119.847799699575     steps=   78 RMS= 0.66617E-02 Markov E=    -120.277106824714     t=     2694.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44525 E=    -120.274983039750     steps=   90 RMS= 0.70541E-02 Markov E=    -120.277106824714     t=     2694.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44526 E=    -119.953019474750     steps=   60 RMS= 0.68459E-02 Markov E=    -120.274983039750     t=     2694.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44527 E=    -119.751200257219     steps=  133 RMS= 0.71780E-02 Markov E=    -120.274983039750     t=     2694.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44528 E=    -119.240599973980     steps=   77 RMS= 0.60618E-02 Markov E=    -120.274983039750     t=     2694.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44529 E=    -119.900913574883     steps=   88 RMS= 0.78465E-02 Markov E=    -120.274983039750     t=     2694.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44530 E=    -118.021856590558     steps=   99 RMS= 0.74585E-02 Markov E=    -120.274983039750     t=     2694.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44531 E=    -119.416562775027     steps=  126 RMS= 0.55716E-02 Markov E=    -120.274983039750     t=     2694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44532 E=    -119.889314256067     steps=   79 RMS= 0.75263E-02 Markov E=    -120.274983039750     t=     2694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44533 E=    -120.274391572038     steps=   51 RMS= 0.79356E-02 Markov E=    -120.274983039750     t=     2694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44534 E=    -119.649251345708     steps=  129 RMS= 0.62749E-02 Markov E=    -120.274391572038     t=     2694.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44535 E=    -119.746246778414     steps=   81 RMS= 0.79139E-02 Markov E=    -120.274391572038     t=     2694.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44536 E=    -120.275048235163     steps=   64 RMS= 0.72366E-02 Markov E=    -120.274391572038     t=     2694.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44537 E=    -119.837786887127     steps=   93 RMS= 0.69267E-02 Markov E=    -120.275048235163     t=     2695.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44538 E=    -119.565469119708     steps=  115 RMS= 0.76745E-02 Markov E=    -120.275048235163     t=     2695.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44539 E=    -119.456990220180     steps=  122 RMS= 0.51645E-02 Markov E=    -120.275048235163     t=     2695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44540 E=    -118.163743017359     steps=  107 RMS= 0.61057E-02 Markov E=    -120.275048235163     t=     2695.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44541 E=    -121.088065392067     steps=  139 RMS= 0.50354E-02 Markov E=    -120.275048235163     t=     2695.2
guidesymopt> initial guidesym value for identity orientation=    -20.43265137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85017537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40281779     iterations=     9 aa    -0.780628        -1.48343        -1.99919    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41681023     iterations=    26 aa    -0.460128         1.94494        -2.05245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48565930     iterations=     7 aa      2.53403        0.664141E-01   -0.196176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51822541     iterations=     9 aa     0.115389        0.950751E-01    -2.49373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51822541     iterations=     8 aa      1.09247        -2.82403        0.373813E-03
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85017537     iterations=     8 aa    -0.576292         1.11819         2.77889    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85017537     iterations=    27 aa     0.539884        0.680078        0.701436    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85017537     iterations=     9 aa     0.545894        0.673974        0.683087    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88305279     iterations=    13 aa     0.280807         2.34028        -1.00560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79023693     iterations=    21 aa    -0.978367        0.269499        0.757946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40281779     iterations=     9 aa      1.01276         1.93381        -1.62335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44983540     iterations=     7 aa     0.988258        -1.62278         2.35762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69878941     iterations=    22 aa     0.810801        0.370071       -0.833193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41206364     iterations=     8 aa    -0.485821         1.97209        -1.81915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87648573     iterations=    11 aa     -1.71485         1.98987         1.44924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30628034     iterations=     9 aa    -0.325577         1.65652         1.51803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30641795     iterations=    17 aa     -1.28981        -1.02959       -0.136118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38431269     iterations=     9 aa     -1.76541        0.641609        0.247211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41206364     iterations=     8 aa     -1.56787       -0.582482        0.640275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44944062     iterations=    10 aa      1.31858         1.09124        -1.81229    
guidesymopt> BEST orientation guidesym value     -20.88305279     for aa     0.2808068965         2.340279539        -1.005602329     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0880654     RMS=    0.5035429242E-02
guidesymcheck> mean and sd:         0.4650025246        0.3822644630 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.6244373495        1.6244373495       -3.3312318496
      25        1.7667381046        1.7667381046       -3.6070245346
guidesymcheck> suggest replacing atom       25 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44542 E=     -120.2033075940 steps=   56 RMS= 0.75269E-02                               t=     2695.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44543 E=     -120.1802945487 steps=   71 RMS= 0.78412E-02                               t=     2695.3
guidesymcheck> mean and sd:         0.4585915349        0.3806184138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9824767497        2.0912973587       -3.2997132141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44544 E=    -120.017369472294     steps=  132 RMS= 0.65732E-02 Markov E=    -121.088065392067     t=     2695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44545 E=    -121.111992217740     steps=   83 RMS= 0.47485E-02 Markov E=    -121.088065392067     t=     2695.5
guidesymopt> initial guidesym value for identity orientation=    -20.62627474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03400928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52153728     iterations=     8 aa     -1.19348        0.233989        0.228027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80127472     iterations=    16 aa      1.35799        0.907881        -1.43109    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03400928     iterations=    12 aa     -2.11329         2.14629        0.255532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80127472     iterations=     8 aa     0.579004         1.35891       -0.517426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53770913     iterations=     7 aa    -0.134807         1.99242        -2.37006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58455053     iterations=    15 aa      1.27983         1.75703        0.861914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89695596     iterations=    15 aa    -0.131502        -2.50523       -0.634289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42514088     iterations=    10 aa      2.65438       -0.991574        0.236421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56300699     iterations=    20 aa      1.37629       -0.615150       -0.575426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42514088     iterations=    10 aa     -1.52951        -2.57266       -0.488390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58189314     iterations=     9 aa      1.79515        0.504850        -2.42740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60304527     iterations=     9 aa    -0.834588       -0.828596        0.651067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84032224     iterations=    10 aa    -0.330427        -2.31491        0.616060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99244625     iterations=    16 aa     0.673107        -1.15679         2.25235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54355765     iterations=    12 aa      1.19262        -1.56573         2.54719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93159449     iterations=    14 aa    -0.199098        -1.10017        -1.18968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86819526     iterations=    13 aa    -0.551212        0.798599       -0.459910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99244625     iterations=     6 aa    -0.285772        -1.02978        0.856397    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03400928     iterations=    19 aa      2.48634        -2.06098       -0.292001    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31489235     iterations=    10 aa     0.972955        0.186583       -0.494108    
guidesymopt> BEST orientation guidesym value     -21.31489235     for aa     0.9729545965        0.1865827619       -0.4941079050     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1119922     RMS=    0.4748469618E-02
guidesymcheck> mean and sd:         0.4775287320        0.4097580136 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7431432355        1.7431432355       -3.4806775197
guidesymcheck> mean and sd:         0.4445252199        0.3617127213 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44546 E=    -119.369120534186     steps=   67 RMS= 0.75074E-02 Markov E=    -121.111992217740     t=     2695.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44547 E=    -119.390233755680     steps=   94 RMS= 0.67018E-02 Markov E=    -121.111992217740     t=     2695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44548 E=    -121.119599406068     steps=   70 RMS= 0.60607E-02 Markov E=    -121.111992217740     t=     2695.6
guidesymopt> initial guidesym value for identity orientation=    -20.63991905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02760263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39232865     iterations=    12 aa     0.575125        0.843760        0.949576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13805138     iterations=    11 aa      1.42134         2.14901        -1.40311    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39232865     iterations=     8 aa    -0.363594         1.29451         2.48291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08963885     iterations=    10 aa    -0.252733       -0.632365E-01    -2.38832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58221145     iterations=    10 aa    -0.311728        0.387409        -1.28345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02760263     iterations=    16 aa     -1.17174        0.428289E-01    -1.53796    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39232865     iterations=    15 aa      1.00433        0.431030E-01   -0.754369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67994566     iterations=    10 aa     0.836471         1.97371        -1.55938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65423952     iterations=     9 aa     -1.63252       -0.213371        0.328671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13805138     iterations=    37 aa      2.41963         1.61704        -1.59509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08963885     iterations=    12 aa    -0.879862         2.82072        0.124849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89751122     iterations=    10 aa     -1.10947       -0.112798         1.44818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59498664     iterations=     6 aa    -0.934289         1.31902        -1.61158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66831953     iterations=     8 aa     0.977007         1.58228        0.585420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48361468     iterations=     9 aa      2.86681        0.441489        0.430708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83982855     iterations=    10 aa      1.04439        -2.17302       -0.173020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89751122     iterations=     9 aa     -1.17745        -2.29307        -1.38717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68339128     iterations=    10 aa      1.89943        -1.08254        -1.16980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65423952     iterations=    18 aa     0.839899         1.63126         1.81144    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39232865     iterations=    23 aa     -2.00312       -0.817674       -0.767436E-01
guidesymopt> BEST orientation guidesym value     -21.39232865     for aa    -0.3635942001         1.294507274         2.482907125     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1195994     RMS=    0.6060703696E-02
guidesymcheck> mean and sd:         0.4689071680        0.4123572756 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4418777611        0.3743395733 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44549 E=    -119.189417259468     steps=  142 RMS= 0.66202E-02 Markov E=    -121.119599406068     t=     2695.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44550 E=    -121.119255903785     steps=   51 RMS= 0.69543E-02 Markov E=    -121.119599406068     t=     2695.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44551 E=    -120.306661066632     steps=   86 RMS= 0.59805E-02 Markov E=    -121.119255903785     t=     2695.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44552 E=    -119.755683268195     steps=   69 RMS= 0.63923E-02 Markov E=    -121.119255903785     t=     2695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44553 E=    -120.414358356371     steps=  108 RMS= 0.70905E-02 Markov E=    -121.119255903785     t=     2695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44554 E=    -120.262911887246     steps=   85 RMS= 0.68100E-02 Markov E=    -121.119255903785     t=     2696.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44555 E=    -121.299631871832     steps=   55 RMS= 0.54288E-02 Markov E=    -121.119255903785     t=     2696.0
guidesymopt> initial guidesym value for identity orientation=    -20.55214819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10452924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92193627     iterations=    14 aa    -0.146574        -2.35773        0.716605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88516133     iterations=    14 aa     0.646296E-01   -0.216025        0.761109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62631929     iterations=     8 aa    -0.986778         1.11390        -2.24287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45686098     iterations=    11 aa    -0.538861         1.44393         2.04392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91068245     iterations=     8 aa     0.337959         1.15992        -2.04625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75159769     iterations=     7 aa     -1.48618        0.918540         1.79632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62880706     iterations=    10 aa     -1.01236        -1.72271         1.77953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03320345     iterations=    14 aa      1.09989       -0.101976         1.29231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83209021     iterations=    12 aa    -0.538574        -2.50388       -0.720580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75159769     iterations=    10 aa      1.48787        -1.23558         1.43951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52011595     iterations=     8 aa     -1.37630        -1.70552       -0.780393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52011595     iterations=    12 aa    -0.637951        0.917873         1.12817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83209021     iterations=    21 aa      2.12113        -1.23156        0.381047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92571378     iterations=    14 aa      3.11169        0.146037        -1.80021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44749046     iterations=    10 aa      1.09627        0.771322       -0.527598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83209021     iterations=    11 aa      2.42903       -0.647898        0.605225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92193627     iterations=    15 aa     -1.84069         2.31044        -1.38886    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40232093     iterations=    15 aa    -0.461014        -2.31280         1.00568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62880706     iterations=    15 aa     -1.59492        0.320285       -0.146970E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38445601     iterations=    11 aa      2.03986        -1.20247         2.01564    
guidesymopt> BEST orientation guidesym value     -21.40232093     for aa    -0.4610139293        -2.312798735         1.005676759     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2996319     RMS=    0.5428764138E-02
guidesymcheck> mean and sd:         0.4176432132        0.3538673748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4392710157        0.3718516867 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44556 E=    -118.970355271642     steps=  112 RMS= 0.61145E-02 Markov E=    -121.299631871832     t=     2696.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44557 E=    -120.205345434906     steps=   81 RMS= 0.64630E-02 Markov E=    -121.299631871832     t=     2696.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44558 E=    -119.908312880629     steps=  101 RMS= 0.73739E-02 Markov E=    -121.299631871832     t=     2696.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44559 E=    -120.499438788648     steps=  184 RMS= 0.67151E-02 Markov E=    -121.299631871832     t=     2696.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44560 E=    -121.299444682723     steps=   73 RMS= 0.58624E-02 Markov E=    -121.299631871832     t=     2696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44561 E=    -121.298741989501     steps=   73 RMS= 0.70284E-02 Markov E=    -121.299444682723     t=     2696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44562 E=    -120.205620663475     steps=   80 RMS= 0.78046E-02 Markov E=    -121.298741989501     t=     2696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44563 E=    -121.299066423765     steps=   63 RMS= 0.67901E-02 Markov E=    -121.298741989501     t=     2696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44564 E=    -121.299382818319     steps=   59 RMS= 0.57706E-02 Markov E=    -121.299066423765     t=     2696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44565 E=    -119.869902671484     steps=   89 RMS= 0.77374E-02 Markov E=    -121.299382818319     t=     2696.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44566 E=    -120.590220871722     steps=  104 RMS= 0.58173E-02 Markov E=    -121.299382818319     t=     2696.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44567 E=    -121.119241040256     steps=   58 RMS= 0.79149E-02 Markov E=    -121.299382818319     t=     2696.7
guidesymopt> initial guidesym value for identity orientation=    -20.68232742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93835250    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02221913     iterations=    12 aa      1.55162         1.45346       -0.123632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94641000     iterations=    14 aa     -2.42897        0.776650        -1.09261    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08378855     iterations=     8 aa    -0.225814         2.10001       -0.417672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99717305     iterations=    15 aa    -0.937398        0.228508        0.868097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62366474     iterations=    21 aa    -0.853013        -1.81199         1.81637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40566593     iterations=     6 aa    -0.826208         2.86181       -0.444809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98073715     iterations=    23 aa      1.90769         1.99697        -1.39034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43081152     iterations=    10 aa      1.71685        -1.66698       -0.799982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02221913     iterations=    11 aa      2.31645       -0.932552        -1.31794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58279824     iterations=    18 aa      1.53771       -0.736159       -0.706774    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08378855     iterations=    12 aa     -1.02108       -0.926109        -2.26648    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35732398     iterations=     7 aa    -0.571207         1.32005         2.70584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51588345     iterations=     9 aa     -1.66933        -1.55880        -1.07137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72304502     iterations=    11 aa      1.41396       -0.978663         1.47006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51588345     iterations=    10 aa    -0.168586         1.04881        0.966884E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93835250     iterations=    10 aa      2.76998        -1.57001       -0.328671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68225586     iterations=     7 aa     -1.03331        0.283602        0.229069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55193799     iterations=     9 aa     -2.00455       -0.396251         1.35326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97975370     iterations=    18 aa      2.51084        0.580955E-01    0.779897    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35732398     iterations=     8 aa    -0.678497         1.32730         2.80638    
guidesymopt> BEST orientation guidesym value     -21.35732398     for aa    -0.5712070423         1.320053970         2.705840798     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1192410     RMS=    0.7914858829E-02
guidesymcheck> mean and sd:         0.4802796168        0.4318946364 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478826323        0.3897333277 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44568 E=    -120.018522398658     steps=   57 RMS= 0.73402E-02 Markov E=    -121.119241040256     t=     2696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44569 E=    -121.119067368615     steps=   61 RMS= 0.64776E-02 Markov E=    -121.119241040256     t=     2696.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44570 E=    -121.002779592605     steps=   63 RMS= 0.76683E-02 Markov E=    -121.119067368615     t=     2696.8
guidesymopt> initial guidesym value for identity orientation=    -20.69218357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48256836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43421179     iterations=     4 aa     0.190224         1.75122         2.53939    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07154309     iterations=    13 aa     -2.25777         1.69898         1.56252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07154309     iterations=    18 aa     -1.17768        0.760365        -2.49178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68683978     iterations=     7 aa     -1.73036        0.819846         1.62701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94932234     iterations=    20 aa     0.282188         1.03362        -2.20936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94932234     iterations=    13 aa    -0.385705        0.788154       -0.883855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07154309     iterations=    10 aa    -0.410539       -0.945184        0.593178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91629810     iterations=    13 aa    -0.622297        0.498369        0.214044    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07052273     iterations=    11 aa    -0.866863         2.01795       -0.430086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71051718     iterations=    14 aa     -1.86475       -0.502760         2.52382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07052273     iterations=    10 aa      1.28781         2.23085        -1.32239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07154309     iterations=    14 aa     -1.16678        0.160187        -1.75228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96681707     iterations=     7 aa    -0.772513        0.606574        0.639068E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94340320     iterations=     8 aa     -2.88025         1.11625        0.288731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07154309     iterations=    15 aa      2.32451       -0.248506        -1.04990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36535764     iterations=     6 aa      1.02090       -0.724431        -1.18151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00932870     iterations=    16 aa     0.535092       -0.912555        0.150969    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07154309     iterations=    11 aa      2.32469       -0.250634        -1.05077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57174542     iterations=     9 aa    -0.671563         2.31150       -0.870223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73099373     iterations=    11 aa    -0.571811       -0.173072        0.169343E-01
guidesymopt> BEST orientation guidesym value     -21.48256836     for aa     -2.188195479       -0.1711010153       -0.4205779377     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0027796     RMS=    0.7668343169E-02
guidesymcheck> mean and sd:         0.4400103781        0.3804186239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4436628929        0.3814845908 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44571 E=    -118.722162738941     steps=  136 RMS= 0.61687E-02 Markov E=    -121.002779592605     t=     2696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44572 E=    -119.855568629875     steps=   97 RMS= 0.76966E-02 Markov E=    -121.002779592605     t=     2697.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44573 E=    -120.171346748301     steps=  142 RMS= 0.57309E-02 Markov E=    -121.002779592605     t=     2697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44574 E=    -119.934942780256     steps=   88 RMS= 0.75427E-02 Markov E=    -121.002779592605     t=     2697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44575 E=    -121.003063657096     steps=   60 RMS= 0.69629E-02 Markov E=    -121.002779592605     t=     2697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44576 E=    -120.280011773834     steps=   68 RMS= 0.68580E-02 Markov E=    -121.003063657096     t=     2697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44577 E=    -119.927071028311     steps=  136 RMS= 0.71558E-02 Markov E=    -121.003063657096     t=     2697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44578 E=    -120.794724385219     steps=   72 RMS= 0.72599E-02 Markov E=    -121.003063657096     t=     2697.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44579 E=    -120.499015642946     steps=  148 RMS= 0.75962E-02 Markov E=    -121.003063657096     t=     2697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44580 E=    -119.284617758484     steps=   74 RMS= 0.58404E-02 Markov E=    -121.003063657096     t=     2697.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44581 E=    -121.002525862843     steps=   85 RMS= 0.73772E-02 Markov E=    -121.003063657096     t=     2697.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44582 E=    -120.026326737850     steps=  109 RMS= 0.75916E-02 Markov E=    -121.002525862843     t=     2697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44583 E=    -120.284112684090     steps=   86 RMS= 0.73562E-02 Markov E=    -121.002525862843     t=     2697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44584 E=    -119.884046665416     steps=  104 RMS= 0.67357E-02 Markov E=    -121.002525862843     t=     2697.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44585 E=    -121.003601552759     steps=   56 RMS= 0.65103E-02 Markov E=    -121.002525862843     t=     2697.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44586 E=    -120.281023438663     steps=  128 RMS= 0.55121E-02 Markov E=    -121.003601552759     t=     2697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44587 E=    -121.005180480986     steps=   67 RMS= 0.74913E-02 Markov E=    -121.003601552759     t=     2697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44588 E=    -121.005184127452     steps=   54 RMS= 0.60030E-02 Markov E=    -121.005180480986     t=     2697.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44589 E=    -120.110999288941     steps=  134 RMS= 0.68770E-02 Markov E=    -121.005184127452     t=     2697.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44590 E=    -120.787621456476     steps=   70 RMS= 0.72239E-02 Markov E=    -121.005184127452     t=     2698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44591 E=    -118.552007164835     steps=   87 RMS= 0.68392E-02 Markov E=    -121.005184127452     t=     2698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44592 E=    -119.565187110995     steps=  113 RMS= 0.65493E-02 Markov E=    -121.005184127452     t=     2698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44593 E=    -119.299219455492     steps=  147 RMS= 0.73930E-02 Markov E=    -121.005184127452     t=     2698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44594 E=    -121.004659707785     steps=   59 RMS= 0.77017E-02 Markov E=    -121.005184127452     t=     2698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44595 E=    -118.920009645049     steps=  109 RMS= 0.74258E-02 Markov E=    -121.004659707785     t=     2698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44596 E=    -120.239157354511     steps=  111 RMS= 0.75194E-02 Markov E=    -121.004659707785     t=     2698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44597 E=    -119.697405117119     steps=   99 RMS= 0.70050E-02 Markov E=    -121.004659707785     t=     2698.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44598 E=    -119.983088994780     steps=   84 RMS= 0.60972E-02 Markov E=    -121.004659707785     t=     2698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44599 E=    -120.731093180914     steps=   58 RMS= 0.74868E-02 Markov E=    -121.004659707785     t=     2698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44600 E=    -119.575753638646     steps=   68 RMS= 0.68165E-02 Markov E=    -121.004659707785     t=     2698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44601 E=    -121.003936858572     steps=   65 RMS= 0.68672E-02 Markov E=    -121.004659707785     t=     2698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44602 E=    -119.829510704935     steps=  128 RMS= 0.66299E-02 Markov E=    -121.003936858572     t=     2698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44603 E=    -119.679103174268     steps=  105 RMS= 0.70276E-02 Markov E=    -121.003936858572     t=     2698.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44604 E=    -119.381883720452     steps=   81 RMS= 0.61313E-02 Markov E=    -121.003936858572     t=     2698.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44605 E=    -120.610378536174     steps=   59 RMS= 0.69250E-02 Markov E=    -121.003936858572     t=     2698.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44606 E=    -119.916164579610     steps=  119 RMS= 0.69312E-02 Markov E=    -121.003936858572     t=     2698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44607 E=    -121.004414331678     steps=  121 RMS= 0.75976E-02 Markov E=    -121.003936858572     t=     2698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44608 E=    -121.120149299076     steps=   80 RMS= 0.65511E-02 Markov E=    -121.004414331678     t=     2699.0
guidesymopt> initial guidesym value for identity orientation=    -20.62974842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90670991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47902360     iterations=    11 aa    -0.425235         1.54411        -2.69714    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47902360     iterations=    15 aa      2.09075       -0.153674       -0.414353    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17866712     iterations=    19 aa     0.704492         2.03808        0.391177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90670991     iterations=    13 aa      2.29560         1.57649        -1.55652    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17866712     iterations=    10 aa     0.970491        -1.02245         2.52145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83915244     iterations=    16 aa    -0.156501        -1.12451        -1.81421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42845354     iterations=     9 aa    -0.788451        0.661550         1.03339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67336839     iterations=    11 aa     0.126254E-01    0.373443E-01     1.94234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91664735     iterations=    14 aa    -0.378807        0.707170       -0.505371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91664735     iterations=    11 aa      2.40895       -0.388095        0.620266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81972273     iterations=    18 aa    -0.387967        -2.29535        0.607738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83915244     iterations=    17 aa     -2.18913        0.441920        0.575602    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17866712     iterations=    14 aa      2.33769        -1.03891        -1.37176    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17866712     iterations=    15 aa     0.484237        -1.11552         1.93489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33432817     iterations=     8 aa     0.246863E-01    0.806260         2.70509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91664735     iterations=    10 aa      2.51834        0.287631        0.848193    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17866712     iterations=     9 aa    -0.800657       -0.631084       -0.431592    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17866712     iterations=    11 aa      2.02554        0.836028       -0.594456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47800362     iterations=    17 aa     0.283050        -2.19844        -2.04392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56861513     iterations=    13 aa     0.716073        -1.60498        -1.59669    
guidesymopt> BEST orientation guidesym value     -21.17866712     for aa    -0.8006569787       -0.6310841741       -0.4315920287     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1201493     RMS=    0.6551073033E-02
guidesymcheck> mean and sd:         0.4336069339        0.2704578649 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4321262812        0.2867197977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.6274476172        2.3076390783       -3.6373488737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44609 E=    -120.292756649444     steps=   61 RMS= 0.66084E-02 Markov E=    -121.120149299076     t=     2699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44610 E=    -121.118488550777     steps=   51 RMS= 0.79504E-02 Markov E=    -121.120149299076     t=     2699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44611 E=    -119.962863206199     steps=   77 RMS= 0.68362E-02 Markov E=    -121.118488550777     t=     2699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44612 E=    -121.119336363563     steps=   68 RMS= 0.69552E-02 Markov E=    -121.118488550777     t=     2699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44613 E=    -121.120141491721     steps=   55 RMS= 0.48430E-02 Markov E=    -121.119336363563     t=     2699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44614 E=    -119.734764717292     steps=   74 RMS= 0.70400E-02 Markov E=    -121.120141491721     t=     2699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44615 E=    -119.870358241272     steps=   67 RMS= 0.76918E-02 Markov E=    -121.120141491721     t=     2699.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44616 E=    -121.119416585536     steps=   59 RMS= 0.70674E-02 Markov E=    -121.120141491721     t=     2699.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44617 E=    -120.454061172316     steps=   87 RMS= 0.72911E-02 Markov E=    -121.119416585536     t=     2699.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44618 E=    -121.119278161713     steps=   61 RMS= 0.79234E-02 Markov E=    -121.119416585536     t=     2699.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44619 E=    -120.549082065697     steps=   90 RMS= 0.66587E-02 Markov E=    -121.119278161713     t=     2699.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44620 E=    -121.119772255494     steps=   54 RMS= 0.68868E-02 Markov E=    -121.119278161713     t=     2699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44621 E=    -120.684598368448     steps=  133 RMS= 0.79866E-02 Markov E=    -121.119772255494     t=     2699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44622 E=    -120.692996942652     steps=   73 RMS= 0.68300E-02 Markov E=    -121.119772255494     t=     2699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44623 E=    -118.757752546162     steps=  115 RMS= 0.68234E-02 Markov E=    -121.119772255494     t=     2699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44624 E=    -119.900558886456     steps=   61 RMS= 0.71555E-02 Markov E=    -121.119772255494     t=     2699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44625 E=    -121.045187635980     steps=   66 RMS= 0.75361E-02 Markov E=    -121.119772255494     t=     2699.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44626 E=    -121.119326135320     steps=   53 RMS= 0.73105E-02 Markov E=    -121.119772255494     t=     2699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44627 E=    -120.114691473529     steps=   68 RMS= 0.65009E-02 Markov E=    -121.119326135320     t=     2699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44628 E=    -121.111527724222     steps=   72 RMS= 0.68309E-02 Markov E=    -121.119326135320     t=     2699.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.60141705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25457697    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25457697     iterations=    21 aa     0.229610        0.921980        0.841717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66355339     iterations=    10 aa     0.236303         1.62344       -0.296744    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25457697     iterations=    17 aa      1.09902       -0.333529        -2.13267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52459608     iterations=     7 aa     0.482313E-01    0.357003         1.38128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94350084     iterations=    15 aa      2.19334       -0.642700        0.422968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83363337     iterations=    11 aa     -1.46313         1.58067       -0.152682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83363337     iterations=    10 aa    -0.473577         2.20214       -0.753118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20030941     iterations=     6 aa    -0.923519        0.203019         2.27045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49361190     iterations=    13 aa     -1.21119        -1.51451        -2.31946    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66355339     iterations=     9 aa      1.42568       -0.941564         1.46532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80846398     iterations=    12 aa      1.20897        -1.95761         1.59447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77515964     iterations=    10 aa      2.19392       -0.217711         1.04039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72114778     iterations=    12 aa     -1.08451        0.453065        0.327106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96504490     iterations=    16 aa     -2.28174        -1.87928        -1.21204    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25457697     iterations=     8 aa     0.927050        0.283175        -1.06615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82014309     iterations=    10 aa     -1.59577        -1.53383        0.392173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94350084     iterations=    10 aa    -0.353145        0.856895       -0.925130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82014309     iterations=    11 aa     0.111444         1.13856         1.92347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08204331     iterations=    24 aa     0.344360         2.18026        0.606495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53367744     iterations=     7 aa      1.17959        0.943116        0.726745    
guidesymopt> BEST orientation guidesym value     -21.25457697     for aa     0.8603084113        0.3983920145       -0.8133694640     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1115277     RMS=    0.6830860952E-02
guidesymcheck> mean and sd:         0.4664519988        0.3463911453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7498145157        1.7498145157       -3.4727572836
guidesymcheck> mean and sd:         0.4346972609        0.2922045898 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44629 E=    -121.299336523485     steps=   69 RMS= 0.59112E-02 Markov E=    -121.111527724222     t=     2699.9
guidesymopt> initial guidesym value for identity orientation=    -20.67281948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81462205    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11989493     iterations=     8 aa     -1.02217         2.21085         1.24852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41692661     iterations=    10 aa      1.38473       -0.646105        -1.61395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51866747     iterations=     9 aa     -2.04540        0.371029        -1.46250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51679412     iterations=    10 aa      1.55413       -0.907926        -1.04651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57425089     iterations=    16 aa     0.843072         1.69570         1.81530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81462205     iterations=    16 aa     -2.31097       -0.310397E-01     1.09401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68798052     iterations=    10 aa     -1.52258        0.187697         1.89884    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16580503     iterations=    10 aa    -0.739159        -2.10926        0.421610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54578110     iterations=     8 aa      1.10098        -1.17158         1.14369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63232001     iterations=    10 aa     0.388736        -1.36498        -1.48240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81462205     iterations=    12 aa     0.539106         2.20497        -1.00076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72802793     iterations=     9 aa     -1.62846       -0.103735         2.63850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81462205     iterations=    10 aa      1.35321         2.04337        -1.32763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80085614     iterations=    16 aa    -0.414248        -3.04696        0.257053E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72802793     iterations=    18 aa      1.41916        -1.58945        0.789033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80774596     iterations=    16 aa     0.335237        -1.00693       -0.993451    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16580503     iterations=    14 aa     0.972203        0.228078        -1.14725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80774596     iterations=    13 aa     0.372199         2.34907        -1.12752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80085614     iterations=    13 aa    -0.825952E-01    0.512754E-01     2.79164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80774596     iterations=    11 aa      1.13231        0.500995         2.00876    
guidesymopt> BEST orientation guidesym value     -21.16580503     for aa     0.9722029336        0.2280782136        -1.147247485     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2993365     RMS=    0.5911231533E-02
guidesymcheck> mean and sd:         0.4486652166        0.3326116445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6311008056        1.6311008056       -3.5433891465
guidesymcheck> mean and sd:         0.4471023091        0.3271567800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5395431419        2.4968970430       -3.3597589438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44630 E=    -120.278640062992     steps=   67 RMS= 0.73032E-02 Markov E=    -121.299336523485     t=     2700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44631 E=    -120.540275379723     steps=   70 RMS= 0.53821E-02 Markov E=    -121.299336523485     t=     2700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44632 E=    -120.950992806264     steps=   62 RMS= 0.59333E-02 Markov E=    -121.299336523485     t=     2700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44633 E=    -120.770895341650     steps=   67 RMS= 0.67218E-02 Markov E=    -121.299336523485     t=     2700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44634 E=    -121.184890083969     steps=   51 RMS= 0.61917E-02 Markov E=    -121.299336523485     t=     2700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44635 E=    -120.011078153751     steps=   87 RMS= 0.63161E-02 Markov E=    -121.299336523485     t=     2700.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44636 E=    -121.299259788940     steps=  120 RMS= 0.68576E-02 Markov E=    -121.299336523485     t=     2700.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44637 E=    -119.527573249799     steps=  130 RMS= 0.69316E-02 Markov E=    -121.299259788940     t=     2700.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44638 E=    -121.141198562512     steps=  167 RMS= 0.56334E-02 Markov E=    -121.299259788940     t=     2700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44639 E=    -120.519502317520     steps=   90 RMS= 0.79408E-02 Markov E=    -121.299259788940     t=     2700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44640 E=    -119.282681070462     steps=  106 RMS= 0.72244E-02 Markov E=    -121.299259788940     t=     2700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44641 E=    -119.963373591935     steps=  103 RMS= 0.69437E-02 Markov E=    -121.299259788940     t=     2700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44642 E=    -121.086541611827     steps=  108 RMS= 0.74143E-02 Markov E=    -121.299259788940     t=     2700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44643 E=    -121.299970252765     steps=   68 RMS= 0.39276E-02 Markov E=    -121.299259788940     t=     2700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44644 E=    -120.287914525353     steps=   85 RMS= 0.57557E-02 Markov E=    -121.299970252765     t=     2700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44645 E=    -119.941874068992     steps=   81 RMS= 0.60785E-02 Markov E=    -121.299970252765     t=     2700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44646 E=    -120.027081831612     steps=   81 RMS= 0.32677E-02 Markov E=    -121.299970252765     t=     2700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44647 E=    -119.732858924140     steps=   85 RMS= 0.71230E-02 Markov E=    -121.299970252765     t=     2700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44648 E=    -119.257114279630     steps=   61 RMS= 0.69968E-02 Markov E=    -121.299970252765     t=     2700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44649 E=    -120.479218524642     steps=   76 RMS= 0.68778E-02 Markov E=    -121.299970252765     t=     2701.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44650 E=    -121.299093810523     steps=   59 RMS= 0.65372E-02 Markov E=    -121.299970252765     t=     2701.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44651 E=    -120.640734992459     steps=  164 RMS= 0.79363E-02 Markov E=    -121.299093810523     t=     2701.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44652 E=    -121.073339096309     steps=  101 RMS= 0.64985E-02 Markov E=    -121.299093810523     t=     2701.2
guidesymopt> initial guidesym value for identity orientation=    -20.58742857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45649941    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.45649941     iterations=    14 aa     0.136879        -2.29952        0.852607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44248443     iterations=     9 aa      2.03853       -0.718441       -0.730429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44248443     iterations=    15 aa      2.08573        0.799446E-01   -0.283633    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89119494     iterations=     5 aa      1.26322        0.297584         2.06881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14444625     iterations=    15 aa    -0.774853       -0.652554       -0.371249    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45649941     iterations=    14 aa     -1.95249        -1.01092       -0.433618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76971181     iterations=     8 aa      1.44218       -0.680423       -0.585747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54724327     iterations=     5 aa    -0.908494E-02   -0.351703        0.575488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99540124     iterations=    14 aa    -0.647349        0.478033       -0.212607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57213838     iterations=    11 aa     -1.36282       -0.623148        0.351611E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76971181     iterations=    10 aa     -1.52804        0.425616       -0.319961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14444625     iterations=    11 aa    -0.881448         2.22661         1.14014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01913513     iterations=    18 aa      1.06887         2.94425         1.41946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43887343     iterations=    11 aa      2.65650        0.615015       -0.543918E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98001080     iterations=    18 aa     0.231835        -2.18157       -0.658294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62473347     iterations=    10 aa     0.302878         2.04785         1.75077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62473347     iterations=     8 aa     -1.17844         1.17679        -1.53250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98001080     iterations=    13 aa     -1.22696       -0.349902         2.10327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69461751     iterations=    13 aa     -1.82683       -0.263428        -1.07469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76971181     iterations=    10 aa    -0.560025         1.84930        -1.79599    
guidesymopt> BEST orientation guidesym value     -21.45649941     for aa     0.7812034435        0.5956435755       -0.3805409481     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0733391     RMS=    0.6498451576E-02
guidesymcheck> mean and sd:         0.3877844920        0.2687633723 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3922014257        0.2747949942 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44653 E=    -120.193354483605     steps=  123 RMS= 0.55750E-02 Markov E=    -121.073339096309     t=     2701.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44654 E=    -120.640886287771     steps=   99 RMS= 0.45774E-02 Markov E=    -121.073339096309     t=     2701.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44655 E=    -119.760506810610     steps=  101 RMS= 0.76385E-02 Markov E=    -121.073339096309     t=     2701.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44656 E=    -120.857577749873     steps=   58 RMS= 0.34305E-02 Markov E=    -121.073339096309     t=     2701.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44657 E=    -121.280290857628     steps=   85 RMS= 0.49909E-02 Markov E=    -121.073339096309     t=     2701.5
guidesymopt> initial guidesym value for identity orientation=    -20.71410825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84192275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19518787     iterations=     8 aa    -0.612058       -0.276129        -2.96169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54989720     iterations=     5 aa    -0.721722         1.38287        0.993408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82314256     iterations=     9 aa     -1.62032         1.33051       -0.523547E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82314256     iterations=     9 aa      1.13142        0.937307E-01     1.30930    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02219154     iterations=    29 aa    -0.910225        0.684584E-01     1.15534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67099144     iterations=     9 aa     -2.22768       -0.547725         1.62481    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.40246925     iterations=    18 aa     0.757573        -2.27470         1.10766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40179938     iterations=     8 aa      1.71263       -0.229200E-01    0.784825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51366497     iterations=    13 aa     -1.12684        0.269516       -0.754720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97089305     iterations=    11 aa     -1.14793        0.621334        -2.39269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67099144     iterations=     7 aa      1.58174        0.332988         2.08523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02219154     iterations=    22 aa      1.04571        0.960852        -3.07387    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40246925     iterations=    20 aa     0.869205        0.513283       -0.614191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97089305     iterations=     8 aa      1.83892         1.17583       -0.308638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40888624     iterations=    14 aa     -2.39545         1.77275        0.496771    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40246925     iterations=    16 aa     -1.65763         2.53850        -1.57168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84192275     iterations=     9 aa     0.592216E-01    0.679428E-01   -0.647038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97089305     iterations=    16 aa     -3.58603        -1.63894        0.833735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48889368     iterations=     8 aa      1.05192        -1.74430        -1.21271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02219154     iterations=    14 aa    -0.796147        0.349306        0.524251    
guidesymopt> BEST orientation guidesym value     -21.40246925     for aa     -1.657632698         2.538504480        -1.571684807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2802909     RMS=    0.4990899160E-02
guidesymcheck> mean and sd:         0.3875223346        0.2641866509 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3757125116        0.2664531507 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4613334342        1.6481223564       -3.8196691796
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44658 E=    -121.098653736200     steps=   79 RMS= 0.73144E-02 Markov E=    -121.280290857628     t=     2701.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44659 E=    -119.891742903711     steps=   75 RMS= 0.69107E-02 Markov E=    -121.280290857628     t=     2701.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44660 E=    -121.280202046983     steps=   65 RMS= 0.50116E-02 Markov E=    -121.280290857628     t=     2701.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44661 E=    -121.280366154947     steps=   65 RMS= 0.57954E-02 Markov E=    -121.280202046983     t=     2701.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44662 E=    -119.210962970202     steps=  105 RMS= 0.64038E-02 Markov E=    -121.280366154947     t=     2701.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44663 E=    -120.743514856246     steps=  154 RMS= 0.73350E-02 Markov E=    -121.280366154947     t=     2701.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44664 E=    -120.476601348595     steps=  100 RMS= 0.59819E-02 Markov E=    -121.280366154947     t=     2701.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44665 E=    -120.449317504006     steps=   84 RMS= 0.69314E-02 Markov E=    -121.280366154947     t=     2701.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44666 E=    -120.682441385158     steps=   97 RMS= 0.71606E-02 Markov E=    -121.280366154947     t=     2702.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44667 E=    -121.279737947316     steps=   46 RMS= 0.65209E-02 Markov E=    -121.280366154947     t=     2702.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44668 E=    -120.225439352910     steps=   85 RMS= 0.78155E-02 Markov E=    -121.279737947316     t=     2702.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44669 E=    -120.980627301713     steps=   57 RMS= 0.41963E-02 Markov E=    -121.279737947316     t=     2702.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44670 E=    -120.472505285437     steps=   80 RMS= 0.66968E-02 Markov E=    -121.279737947316     t=     2702.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44671 E=    -119.421392350969     steps=   74 RMS= 0.66914E-02 Markov E=    -121.279737947316     t=     2702.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44672 E=    -121.280263091409     steps=   73 RMS= 0.48049E-02 Markov E=    -121.279737947316     t=     2702.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44673 E=    -118.456197140534     steps=  130 RMS= 0.53187E-02 Markov E=    -121.280263091409     t=     2702.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44674 E=    -120.603966721171     steps=   61 RMS= 0.76696E-02 Markov E=    -121.280263091409     t=     2702.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44675 E=    -121.309020638908     steps=   64 RMS= 0.64831E-02 Markov E=    -121.280263091409     t=     2702.4
guidesymopt> initial guidesym value for identity orientation=    -20.78393202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88804425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71502581     iterations=    10 aa     0.238901         2.53977        -1.08737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71949505     iterations=    14 aa      1.32370       -0.306227         1.42249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84197316     iterations=    12 aa      1.15514        0.483864         1.88407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24257523     iterations=     8 aa     0.346417E-01   -0.512378       -0.378783    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43189226     iterations=    11 aa     0.956442        0.378940       -0.880702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88804425     iterations=     7 aa      1.13618        -2.87273        0.622051E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71949505     iterations=    10 aa     -2.26513       -0.438811         1.53643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02584781     iterations=    14 aa      2.23964         1.41292         1.12949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45570774     iterations=    13 aa     0.104110         1.87017        0.682951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50263245     iterations=     5 aa     -1.68884         1.73618         1.84991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59759423     iterations=    13 aa    -0.138717         1.86721       -0.932321    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.43189226     iterations=    27 aa      1.17947       -0.412951        -2.14853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78960288     iterations=     9 aa      2.05787        -1.49177         1.94953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73717155     iterations=    13 aa      2.33795        0.574179         1.27981    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43189226     iterations=    33 aa      1.18114       -0.464760        -2.21340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73717155     iterations=    10 aa    -0.726728        0.767038        0.173575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24257523     iterations=    12 aa      2.55422         1.42621       -0.739841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02584781     iterations=     8 aa    -0.396226        0.773696       -0.777495    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02584781     iterations=    21 aa    -0.803613        -1.02675         2.89651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68633531     iterations=     7 aa     0.853073        -1.87941        0.471652    
guidesymopt> BEST orientation guidesym value     -21.43189226     for aa     0.9564421850        0.3789402198       -0.8807016642     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3090206     RMS=    0.6483135532E-02
guidesymcheck> mean and sd:         0.3726116878        0.2632890823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.2823330690        1.2823330690       -3.7610453229
guidesymcheck> mean and sd:         0.3945372706        0.2762770196 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44676 E=    -120.053772900828     steps=   86 RMS= 0.64436E-02 Markov E=    -121.309020638908     t=     2702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44677 E=    -120.330678056797     steps=   70 RMS= 0.66533E-02 Markov E=    -121.309020638908     t=     2702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44678 E=    -120.896294543782     steps=   78 RMS= 0.55264E-02 Markov E=    -121.309020638908     t=     2702.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44679 E=    -121.309130991326     steps=   71 RMS= 0.46600E-02 Markov E=    -121.309020638908     t=     2702.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44680 E=    -119.954991675398     steps=  142 RMS= 0.55390E-02 Markov E=    -121.309130991326     t=     2702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44681 E=    -120.783502568320     steps=   74 RMS= 0.72172E-02 Markov E=    -121.309130991326     t=     2702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44682 E=    -119.971779647575     steps=  113 RMS= 0.74073E-02 Markov E=    -121.309130991326     t=     2702.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44683 E=    -120.448713534355     steps=   74 RMS= 0.78844E-02 Markov E=    -121.309130991326     t=     2702.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44684 E=    -120.568442239881     steps=   64 RMS= 0.79496E-02 Markov E=    -121.309130991326     t=     2702.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44685 E=    -121.308101389641     steps=   72 RMS= 0.65386E-02 Markov E=    -121.309130991326     t=     2702.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44686 E=    -120.039253862472     steps=   71 RMS= 0.69062E-02 Markov E=    -121.308101389641     t=     2703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44687 E=    -119.282735739553     steps=  106 RMS= 0.66523E-02 Markov E=    -121.308101389641     t=     2703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44688 E=    -121.125189124691     steps=   75 RMS= 0.66272E-02 Markov E=    -121.308101389641     t=     2703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44689 E=    -121.099910309199     steps=   82 RMS= 0.58519E-02 Markov E=    -121.308101389641     t=     2703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44690 E=    -120.236661795443     steps=  110 RMS= 0.59767E-02 Markov E=    -121.308101389641     t=     2703.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44691 E=    -121.121579074912     steps=   96 RMS= 0.54616E-02 Markov E=    -121.308101389641     t=     2703.2
guidesymopt> initial guidesym value for identity orientation=    -20.67407954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89328559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38985619     iterations=    10 aa      1.68344       -0.242368       -0.534487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57915312     iterations=     8 aa     0.699796        -2.00822       -0.349773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99218699     iterations=    16 aa    -0.384636         2.26839         1.02613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48823579     iterations=    11 aa     -1.21434       -0.955068         1.18977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83433093     iterations=    16 aa    -0.447984E-01    0.612998E-01     1.84874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51178251     iterations=     7 aa      1.77531        0.254616       -0.684268    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12505893     iterations=    17 aa      2.11327        -1.79859         1.48210    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12505893     iterations=    13 aa     0.172765         1.01250        0.990119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53217019     iterations=     8 aa     -1.92200         1.47367       -0.413910E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12505893     iterations=    18 aa     -1.24843        -1.76576        0.108874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89328559     iterations=    13 aa     -1.15953         1.65606        0.197533E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89324157     iterations=    10 aa     0.406696         1.06616        -2.70727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89328559     iterations=    10 aa      1.08174       -0.459054        0.995962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83433093     iterations=    12 aa     0.874473E-01    0.385693E-04    -2.55226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89324157     iterations=    29 aa    -0.665393        0.434679       -0.196593    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12505893     iterations=    14 aa    -0.170338         1.09148         1.57374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28129189     iterations=     8 aa     -1.47663        0.841503        0.297813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99218699     iterations=    24 aa      1.72551         1.22966       -0.259477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89324157     iterations=     8 aa      1.90352         1.91458         1.07792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77564851     iterations=    18 aa    -0.269353         1.01624         2.10514    
guidesymopt> BEST orientation guidesym value     -21.12505893     for aa     0.1727646007         1.012497731        0.9901185753     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1215791     RMS=    0.5461605219E-02
guidesymcheck> mean and sd:         0.4479903270        0.3558005926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6942018220        1.6942018220       -3.6160189822
guidesymcheck> mean and sd:         0.4511457478        0.3604017158 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44692 E=    -120.120856850207     steps=   82 RMS= 0.65644E-02 Markov E=    -121.121579074912     t=     2703.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44693 E=    -120.631225413500     steps=   64 RMS= 0.77789E-02 Markov E=    -121.121579074912     t=     2703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44694 E=    -119.944909809186     steps=  136 RMS= 0.71497E-02 Markov E=    -121.121579074912     t=     2703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44695 E=    -121.001223358883     steps=   55 RMS= 0.75778E-02 Markov E=    -121.121579074912     t=     2703.5
guidesymopt> initial guidesym value for identity orientation=    -20.88076898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04651259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90628324     iterations=    12 aa     -1.07581       -0.235038        -1.15941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90628324     iterations=     7 aa      2.09758        -1.70840        -1.53539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68123008     iterations=    10 aa     0.898221        -1.25534         1.01648    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04651259     iterations=    12 aa     -1.59336         2.77738       -0.730591E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42235587     iterations=    14 aa     -2.25703       -0.339197       -0.788820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45238688     iterations=     9 aa     -2.79378       -0.391500       -0.305039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58392501     iterations=     8 aa     0.642528E-01     1.63635        -2.37236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33376217     iterations=     9 aa    -0.466424         1.34948       -0.364912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82115905     iterations=    16 aa     0.440580         1.31050        0.514388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67048756     iterations=     7 aa     -1.05559        0.360665        -1.04220    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42235587     iterations=    14 aa     -1.52128        -1.54359       -0.760427E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52834454     iterations=    10 aa      1.88835       -0.912858        -1.47250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82115905     iterations=     9 aa    -0.418231         1.48071         1.49213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67062603     iterations=     9 aa      1.38932         1.20596         1.08284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48870147     iterations=     9 aa      1.65806       -0.952502         1.27440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82115905     iterations=    12 aa    -0.475700        -1.74442        0.523894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71547911     iterations=     8 aa    -0.582958E-01    -2.17270       -0.718071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01063949     iterations=     8 aa     0.185485        -2.46400       -0.631395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52834454     iterations=     9 aa      1.10215         1.44976        0.395829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82115905     iterations=     8 aa     -1.16781        -1.34251       -0.122288    
guidesymopt> BEST orientation guidesym value     -21.42235587     for aa     -1.521275890        -1.543591737       -0.7604270387E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0012234     RMS=    0.7577791055E-02
guidesymcheck> mean and sd:         0.3813746542        0.2734803995 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.2455276017        1.2455276017       -3.3607713344
guidesymcheck> mean and sd:         0.3885458266        0.2768050012 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.2322212027        1.7232753999       -3.6015465863
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44696 E=    -121.001414079977     steps=   86 RMS= 0.54357E-02 Markov E=    -121.001223358883     t=     2703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44697 E=    -120.248911846075     steps=  140 RMS= 0.67697E-02 Markov E=    -121.001414079977     t=     2703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44698 E=    -119.924755773852     steps=   82 RMS= 0.64679E-02 Markov E=    -121.001414079977     t=     2703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44699 E=    -121.001421411101     steps=   82 RMS= 0.49930E-02 Markov E=    -121.001414079977     t=     2703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44700 E=    -121.028794786316     steps=   82 RMS= 0.68405E-02 Markov E=    -121.001421411101     t=     2703.8
guidesymopt> initial guidesym value for identity orientation=    -20.67408906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80563574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70804828     iterations=     7 aa      1.54935        0.307568        -2.48160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52657176     iterations=    10 aa      1.07152       -0.816581         1.02221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38402989     iterations=     5 aa      1.63391       -0.305044        -1.33396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70804828     iterations=     7 aa      2.49221       -0.255513         1.55798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61230303     iterations=    13 aa     -1.37138        0.257423        -1.00771    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05485282     iterations=     8 aa    -0.543184        0.551928        0.156484    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.40672110     iterations=    13 aa     0.924785        0.419761       -0.784200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75273721     iterations=     8 aa     0.258230         1.20535         1.55330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55408506     iterations=    12 aa    -0.393597         1.78462        -2.07577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77951369     iterations=    11 aa     0.533423E-01     2.01974       -0.713779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80563574     iterations=    10 aa      3.12507        0.652441        0.157556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49354830     iterations=    12 aa     0.280490         1.95575         1.06184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98740329     iterations=    11 aa    -0.816348        0.399069        0.402363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80563574     iterations=    16 aa      3.10917       -0.517648        0.176293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46807548     iterations=     9 aa      1.83710         1.79413        0.358599    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27311319     iterations=     8 aa      2.02999         1.85419       -0.652571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99016225     iterations=    15 aa    -0.935390        0.431946        0.451382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30994237     iterations=     9 aa    -0.712884        -3.05883        0.572288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77951369     iterations=    12 aa      2.28193         1.27240        -1.77095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48050767     iterations=     7 aa      1.96194         2.10843       -0.140077    
guidesymopt> BEST orientation guidesym value     -21.40672110     for aa     0.9247853238        0.4197605491       -0.7841996316     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0287948     RMS=    0.6840486812E-02
guidesymcheck> mean and sd:         0.3786465099        0.2562360041 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3906427817        0.2751216732 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44701 E=    -120.689699418418     steps=   93 RMS= 0.68355E-02 Markov E=    -121.028794786316     t=     2703.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44702 E=    -121.074973354521     steps=   57 RMS= 0.76160E-02 Markov E=    -121.028794786316     t=     2703.9
guidesymopt> initial guidesym value for identity orientation=    -20.70732943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93404374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51522471     iterations=     7 aa     -1.37393       -0.374131        -1.32279    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64121053     iterations=     9 aa     -1.33291        0.556785       -0.900154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41872182     iterations=     8 aa     0.954112       -0.818854         1.20218    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44817284     iterations=    15 aa     0.894053        -2.27043         1.16525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60561544     iterations=     8 aa      1.78480        0.516138       -0.480997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76558467     iterations=    12 aa     -1.60782       -0.811158        -2.66923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51522471     iterations=    10 aa      2.19998       -0.539725        -1.65432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76558467     iterations=    13 aa     0.593483        -1.02686        0.168551E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74346838     iterations=    11 aa     0.945561         1.27438         2.75702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93404374     iterations=    10 aa     0.666715E-01    0.116505       -0.753547    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68261425     iterations=     7 aa    -0.429104        -1.40373       -0.514549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44663058     iterations=    10 aa      2.39195        -1.14385       -0.539313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93404374     iterations=     7 aa      1.10708        -2.81629        0.981641E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44817284     iterations=    10 aa     -2.36680        0.636967        -1.18219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74346838     iterations=    25 aa     0.822109       -0.643974       -0.609187E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61905849     iterations=     7 aa     -1.77677        0.670753        0.603565E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71418671     iterations=     8 aa     0.870500        0.868271        -1.46131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74346838     iterations=    16 aa     -1.42465         1.54769       -0.199579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63026791     iterations=    11 aa    -0.663685E-01     1.69820        -2.27243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46512366     iterations=     8 aa    -0.736164         1.16835        0.519475    
guidesymopt> BEST orientation guidesym value     -21.44817284     for aa     0.8940534997        -2.270434753         1.165254492     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0749734     RMS=    0.7616048523E-02
guidesymcheck> mean and sd:         0.3967914150        0.2967342767 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3729981811        0.2683606079 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44703 E=    -121.076019180561     steps=   85 RMS= 0.43147E-02 Markov E=    -121.074973354521     t=     2704.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44704 E=    -121.075267375674     steps=   66 RMS= 0.60390E-02 Markov E=    -121.076019180561     t=     2704.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44705 E=    -121.075438986838     steps=   80 RMS= 0.63809E-02 Markov E=    -121.075267375674     t=     2704.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44706 E=    -120.295738851220     steps=   80 RMS= 0.69944E-02 Markov E=    -121.075438986838     t=     2704.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44707 E=    -119.803913167768     steps=  104 RMS= 0.75011E-02 Markov E=    -121.075438986838     t=     2704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44708 E=    -120.342187247166     steps=   66 RMS= 0.74090E-02 Markov E=    -121.075438986838     t=     2704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44709 E=    -120.230461744433     steps=   85 RMS= 0.42308E-02 Markov E=    -121.075438986838     t=     2704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44710 E=    -120.618847488989     steps=   72 RMS= 0.58057E-02 Markov E=    -121.075438986838     t=     2704.3
guidesymopt> initial guidesym value for identity orientation=    -20.39319002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54967257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10941681     iterations=    15 aa      1.71159        -1.64023        0.115554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44337720     iterations=     8 aa    -0.902912       -0.502894        0.467000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48467127     iterations=     9 aa      1.91402       -0.987170        -1.43223    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26222626     iterations=    17 aa     0.842901        0.525647       -0.562995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54967257     iterations=    12 aa    -0.145146        0.112650         1.97666    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26222626     iterations=    17 aa    -0.101975        -2.26106        0.740575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25820739     iterations=    10 aa    -0.221612        -1.32020        0.571522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30395904     iterations=    12 aa     0.892868E-01   -0.410600        -1.99285    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26222626     iterations=     8 aa      1.12586       -0.950123E-01    -1.72344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46181810     iterations=    12 aa      2.51055        -1.10894       -0.923035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38600007     iterations=     8 aa     0.307866       -0.201161         2.72768    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26222626     iterations=     8 aa     -1.13707        -1.84598        0.177642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25820739     iterations=    13 aa    -0.829499        -1.03011       -0.297910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23879195     iterations=     7 aa      1.20935        0.857719        0.582564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10941681     iterations=    11 aa     0.415711E-01    -2.46293       -0.623347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59865783     iterations=    10 aa    -0.207387         1.21291         1.15736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70098421     iterations=     8 aa      1.26764       -0.269508         1.54395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48588950     iterations=     8 aa     0.212589        -1.47753        0.207518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41638240     iterations=     8 aa      1.12765         1.56789         1.47621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40039493     iterations=     7 aa      1.36965        0.204678        -2.01541    
guidesymopt> BEST orientation guidesym value     -21.26222626     for aa    -0.1019751793        -2.261061316        0.7405751217     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6188475     RMS=    0.5805721411E-02
guidesymcheck> mean and sd:         0.4147855371        0.3334259642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4259063961        1.4259063961       -3.4394365599
guidesymcheck> mean and sd:         0.4116145330        0.3102174640 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44711 E=    -119.922748882352     steps=  106 RMS= 0.62242E-02 Markov E=    -120.618847488989     t=     2704.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44712 E=    -120.307214558831     steps=  140 RMS= 0.53667E-02 Markov E=    -120.618847488989     t=     2704.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44713 E=    -120.617427215316     steps=   66 RMS= 0.76606E-02 Markov E=    -120.618847488989     t=     2704.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44714 E=    -120.504363575420     steps=   94 RMS= 0.57898E-02 Markov E=    -120.617427215316     t=     2704.6
guidesymopt> initial guidesym value for identity orientation=    -20.31957157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91727582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44692777     iterations=    17 aa      1.94756        -1.12853       -0.877810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51979393     iterations=     7 aa     -2.17654        -1.41871         1.36329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45336115     iterations=    10 aa     0.927451         1.55908        -1.22353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33363956     iterations=     8 aa    -0.633472        -1.13947        -1.07609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38011684     iterations=     8 aa    -0.687427       -0.612620         2.00087    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07621160     iterations=    14 aa     -2.18931       -0.490139       -0.731066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38011684     iterations=    10 aa      2.32044       -0.529217        0.104315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57248792     iterations=     8 aa     0.146523         2.30239        -1.13762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55621220     iterations=    12 aa    -0.624187         1.63793        -1.73658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50840456     iterations=    12 aa      3.09628       -0.676358        0.271093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46910939     iterations=    10 aa     0.541089        -1.29687        -1.37925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42445514     iterations=     9 aa      2.47881         1.69816       -0.205458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63772187     iterations=     8 aa     0.734271       -0.178101        0.758412    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07621160     iterations=    11 aa      1.14093       -0.876216E-01    -1.70561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75984078     iterations=    15 aa      1.42741        0.893437E-01     2.01253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39030561     iterations=     7 aa     0.231352        0.456231         2.72170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75984078     iterations=     8 aa     0.408292        -1.08487       -0.190793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91727582     iterations=    11 aa    -0.769308        0.296145        0.946834    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27033598     iterations=    10 aa     -1.23108        0.975302       -0.185123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45955232     iterations=    13 aa      1.20393         2.17135        0.261396    
guidesymopt> BEST orientation guidesym value     -21.07621160     for aa     -2.189309651       -0.4901388739       -0.7310660471     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5043636     RMS=    0.5789847895E-02
guidesymcheck> mean and sd:         0.4372009409        0.3308981157 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.5099657424        1.5099657424       -3.1132610727
      62        1.5384198636        1.5384198636       -3.4196111483
guidesymcheck> suggest replacing atom       62 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44715 E=     -119.7634933267 steps=   80 RMS= 0.55434E-02                               t=     2704.6
guidesymcheck> suggest replacing atom       46 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44716 E=     -119.4364733875 steps=   54 RMS= 0.56018E-02                               t=     2704.7
guidesymcheck> mean and sd:         0.4369857259        0.3372964159 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8823551812        3.1673681935       -3.4864217600
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44717 E=    -118.307989013786     steps=   78 RMS= 0.71688E-02 Markov E=    -120.504363575420     t=     2704.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44718 E=    -120.002674323455     steps=   96 RMS= 0.64513E-02 Markov E=    -120.504363575420     t=     2704.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44719 E=    -120.199652619463     steps=  138 RMS= 0.76561E-02 Markov E=    -120.504363575420     t=     2704.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44720 E=    -120.503495949865     steps=   79 RMS= 0.73587E-02 Markov E=    -120.504363575420     t=     2704.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44721 E=    -119.528438478371     steps=  123 RMS= 0.61698E-02 Markov E=    -120.503495949865     t=     2705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44722 E=    -120.205797658354     steps=  110 RMS= 0.62781E-02 Markov E=    -120.503495949865     t=     2705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44723 E=    -120.577082330144     steps=   87 RMS= 0.59746E-02 Markov E=    -120.503495949865     t=     2705.1
guidesymopt> initial guidesym value for identity orientation=    -20.49321793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97990508    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14445704     iterations=    13 aa    -0.879476        0.234999E-01     1.59521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59903935     iterations=    12 aa    -0.962356        -1.29105        -2.72151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57465959     iterations=    12 aa     -3.09282        0.128433       -0.210933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23729909     iterations=    12 aa     -1.93833        0.621265E-01     1.14136    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14445704     iterations=    14 aa    -0.443091        0.646931       -0.185657    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23560828     iterations=    11 aa      1.17565       -0.299114        -2.01244    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71728726     iterations=    14 aa     -1.14236        -1.75960        0.608595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62162081     iterations=    10 aa      1.03243        0.257554         1.76606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59903935     iterations=    10 aa     -1.84764        0.951923        0.187209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77017968     iterations=    10 aa    -0.206065         2.30129        0.912932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71890354     iterations=    17 aa     -1.74396         1.11411        0.658496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32024005     iterations=    10 aa     0.252147         1.61840         2.33728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56984193     iterations=    11 aa     0.603529         1.87175        0.868777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35687890     iterations=     8 aa     -1.61725        -1.01149        -1.98970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71728726     iterations=    17 aa      1.13884        0.287247E-01   -0.852886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71728726     iterations=    10 aa      1.17751        -2.36597         1.61921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54024637     iterations=    15 aa      1.42226        0.984841         1.15919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46994592     iterations=     6 aa      1.34932        0.226970        -2.01563    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62162081     iterations=     9 aa     0.569995       -0.725104       -0.350533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46716172     iterations=     6 aa     -1.38279        -1.65052       -0.892883    
guidesymopt> BEST orientation guidesym value     -21.23560828     for aa      1.175652543       -0.2991140188        -2.012442050     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5770823     RMS=    0.5974564912E-02
guidesymcheck> mean and sd:         0.4271290046        0.3272226564 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4180382792        1.4180382792       -2.6736010305
guidesymcheck> mean and sd:         0.4263390534        0.3354628517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5414202506        1.6557888260       -3.3945024583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44724 E=    -120.162917135872     steps=   99 RMS= 0.73800E-02 Markov E=    -120.577082330144     t=     2705.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44725 E=    -120.392311029079     steps=   96 RMS= 0.65354E-02 Markov E=    -120.577082330144     t=     2705.2
guidesymopt> initial guidesym value for identity orientation=    -20.55061370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69081715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50136064     iterations=    12 aa    -0.331029        0.281727        -1.99923    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71128444     iterations=    12 aa      2.31933        0.187319E-01   -0.898741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69081715     iterations=    14 aa     0.110142        0.610306E-01    -1.45646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12445585     iterations=    15 aa     -2.80795        0.705129        0.728042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69081715     iterations=     8 aa     -2.87591        -1.06110       -0.136263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69081715     iterations=     9 aa     -1.17574         3.00483       -0.120954    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09868554     iterations=    10 aa    -0.923836       -0.270197E-01     1.65593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69081715     iterations=    10 aa     0.133376        0.312082E-01    -2.00791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71654176     iterations=    10 aa      1.00017         1.11319         2.56485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71128444     iterations=     9 aa      1.79030         1.23599       -0.253140    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09868554     iterations=     8 aa      2.33563       -0.584845        0.593104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71128444     iterations=    10 aa     -1.11153        0.985854E-01    -1.66186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71128444     iterations=    10 aa      2.21702        0.424602       -0.712400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36554708     iterations=     8 aa    -0.635294         1.94107         1.14353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47916188     iterations=    10 aa     0.799401        -1.29245        0.893869    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15035278     iterations=     9 aa     0.726973        0.681064       -0.176386    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15035278     iterations=    15 aa    -0.125722        -2.24573        0.754242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50136064     iterations=    11 aa    -0.340052       -0.132650        0.127362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32731263     iterations=     8 aa      1.12690       -0.839351        0.494922E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09868554     iterations=    15 aa      2.22462       -0.844541        0.483436    
guidesymopt> BEST orientation guidesym value     -21.15035278     for aa    -0.1257218790        -2.245730789        0.7542419914     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3923110     RMS=    0.6535412961E-02
guidesymcheck> mean and sd:         0.4182607387        0.3075731841 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.3479928965        1.3479928965       -2.9459179235
      62        1.6710770493        1.6710770493       -3.2774672269
guidesymcheck> suggest replacing atom       62 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44726 E=     -120.0118333458 steps=  111 RMS= 0.67273E-02                               t=     2705.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44727 E=     -120.2359432444 steps=  101 RMS= 0.66381E-02                               t=     2705.4
guidesymcheck> mean and sd:         0.4103418422        0.2734538102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.3024267097        2.6504196062       -2.4741555199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44728 E=    -119.314644221257     steps=  163 RMS= 0.47083E-02 Markov E=    -120.392311029079     t=     2705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44729 E=    -119.374388185769     steps=   83 RMS= 0.74049E-02 Markov E=    -120.392311029079     t=     2705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44730 E=    -120.769859865174     steps=  103 RMS= 0.77558E-02 Markov E=    -120.392311029079     t=     2705.6
guidesymopt> initial guidesym value for identity orientation=    -20.71055309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85681955    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44902710     iterations=    14 aa     0.712926        0.672582       -0.168047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13772171     iterations=    20 aa      2.10279        -1.09408        0.318901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61241754     iterations=    14 aa    -0.813127        -1.20421         2.05418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52178251     iterations=    10 aa     0.299154         2.41684         1.54265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92238389     iterations=    13 aa     0.294385E-01    -1.09109         1.38056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70322416     iterations=     9 aa    -0.248728         1.36799         2.16456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72948912     iterations=     7 aa    -0.742301         1.81432       -0.174700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72948912     iterations=    10 aa     -2.31194       -0.679504         1.57811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90415355     iterations=    13 aa     0.349569        -1.02172        -1.03793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72948912     iterations=     8 aa    -0.433331         1.92898       -0.393598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90415355     iterations=    12 aa     -1.25658        -2.66884         1.61863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42322343     iterations=     7 aa     0.952059         2.90870       -0.496294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65176918     iterations=    17 aa      1.40863        -1.22979       -0.871544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03683378     iterations=    17 aa      1.62960        -1.81232         1.41098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55075554     iterations=    18 aa      1.05608         1.21262        -1.36233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65176918     iterations=    19 aa     -1.04090         1.01055        -1.11131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92238389     iterations=    13 aa     -1.03507       -0.225885        -1.13713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85681955     iterations=    15 aa     -2.72073         1.64136       -0.200762    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44902710     iterations=    16 aa     0.323391        0.949407        0.724176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44125117     iterations=    11 aa      1.95150         1.56780       -0.546675    
guidesymopt> BEST orientation guidesym value     -21.44902710     for aa     0.3233912181        0.9494066092        0.7241757348     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7698599     RMS=    0.7755755771E-02
guidesymcheck> mean and sd:         0.3889324421        0.2722493402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2565389943        1.2565389943       -3.2633451246
guidesymcheck> mean and sd:         0.3902418617        0.2743036134 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44731 E=    -120.772023201075     steps=   56 RMS= 0.69300E-02 Markov E=    -120.769859865174     t=     2705.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44732 E=    -120.549330607988     steps=   80 RMS= 0.50929E-02 Markov E=    -120.772023201075     t=     2705.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44733 E=    -120.773528863014     steps=   77 RMS= 0.77914E-02 Markov E=    -120.772023201075     t=     2705.8
guidesymopt> initial guidesym value for identity orientation=    -20.67129611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78098949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62704411     iterations=     8 aa      2.45099         1.32891        0.996044E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61251498     iterations=    11 aa    -0.167721        0.114243        -1.37266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58875749     iterations=     9 aa      1.95299       -0.519104       -0.368656E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78098949     iterations=    15 aa     0.219623       -0.367398E-01    -2.99346    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70076125     iterations=     8 aa     -2.25327        0.187224         1.93687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49396105     iterations=     7 aa    -0.323496        -2.48572         1.07008    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04290342     iterations=    11 aa     -2.37373        0.378752        -1.37190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85720901     iterations=     9 aa     0.292182         2.20836        0.695656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63603037     iterations=    21 aa      1.25300       -0.176797        0.474634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78098949     iterations=     8 aa     0.204173        -2.99256        0.666249E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58875749     iterations=     8 aa    -0.530826        -1.48356         2.49451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53091454     iterations=     7 aa    -0.549496       -0.439409       -0.271843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63007146     iterations=     8 aa    -0.244879        -1.66642       -0.385002E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76070091     iterations=    12 aa    -0.988121        -1.12140        -2.10317    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04290342     iterations=    11 aa     0.359950         1.04245        0.341496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83129090     iterations=    13 aa      1.32309        0.447642       -0.963769    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.43519119     iterations=     9 aa     0.767020        0.615453       -0.311827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48107633     iterations=    12 aa     0.570069        -2.44215        -1.61262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12014060     iterations=    16 aa    -0.609075        0.705363       -0.326850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68293114     iterations=     9 aa      1.04653        0.346232       -0.341199    
guidesymopt> BEST orientation guidesym value     -21.43519119     for aa     0.7670202736        0.6154533410       -0.3118268259     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7735289     RMS=    0.7791435978E-02
guidesymcheck> mean and sd:         0.3907798431        0.2734987074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2608987913        1.2608987913       -3.2497986571
guidesymcheck> mean and sd:         0.3914197367        0.2740897566 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44734 E=    -120.769488021589     steps=   86 RMS= 0.70862E-02 Markov E=    -120.773528863014     t=     2705.9
guidesymopt> initial guidesym value for identity orientation=    -20.64031073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66282940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64175462     iterations=    12 aa    -0.194984         1.09923        0.187923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57146058     iterations=     9 aa     0.531283         2.40551         1.82767    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77386396     iterations=    14 aa     -1.01137         1.67195        0.556132E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56454958     iterations=    16 aa     -1.76078       -0.291348         1.77851    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11907023     iterations=    17 aa     -1.04551       -0.306384         1.75704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62271567     iterations=    24 aa      1.27922       -0.101414        0.584382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71846522     iterations=    14 aa     0.342582E-01    -2.98197        0.600624E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55496367     iterations=    10 aa     0.195802        0.215051        0.379884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81215135     iterations=    18 aa     -1.65164         1.30645        0.571195E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66282940     iterations=     8 aa      2.04761         2.28119       -0.656169E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41763645     iterations=    17 aa     0.656060E-01     2.45091        0.176002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66282940     iterations=    11 aa     -3.02200        -1.00170        0.118853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84493125     iterations=    18 aa    -0.842214         2.26998         1.18533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66282940     iterations=     9 aa     0.523764E-01   -0.810597E-01     1.57825    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45450903     iterations=    27 aa     0.873810E-01     1.03989         1.16921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10051744     iterations=    11 aa    -0.651036        0.448140        0.496787    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.45450903     iterations=    13 aa      2.37468        -1.62760         1.52151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43061118     iterations=    13 aa      1.48740       -0.346715       -0.721434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62336146     iterations=     9 aa    -0.133726       -0.365968         1.83805    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45450903     iterations=    13 aa    -0.888055E-01     1.08070         1.46801    
guidesymopt> BEST orientation guidesym value     -21.45450903     for aa    -0.8880553060E-01     1.080699783         1.468007882     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7694880     RMS=    0.7086189814E-02
guidesymcheck> mean and sd:         0.3887580164        0.2723790808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.2430858712        1.2430858712       -3.2651751566
guidesymcheck> mean and sd:         0.3910782265        0.2764785570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44735 E=    -120.516878975002     steps=  129 RMS= 0.67827E-02 Markov E=    -120.769488021589     t=     2706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44736 E=    -119.955385601247     steps=  122 RMS= 0.76333E-02 Markov E=    -120.769488021589     t=     2706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44737 E=    -120.770244022836     steps=   76 RMS= 0.79520E-02 Markov E=    -120.769488021589     t=     2706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44738 E=    -120.813003033018     steps=   95 RMS= 0.72890E-02 Markov E=    -120.770244022836     t=     2706.1
guidesymopt> initial guidesym value for identity orientation=    -20.60424373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01796386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67954504     iterations=    13 aa    -0.550082E-01     3.02155        0.301043E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62851157     iterations=    11 aa     0.995320        -1.88095         1.52374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48805667     iterations=     6 aa     -1.06296        0.913114        0.618932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65886124     iterations=    17 aa      1.04028         1.20665       -0.975339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73484943     iterations=     7 aa      2.29491       -0.161122       -0.988219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73484943     iterations=    17 aa     -1.18637        0.530763        -2.18320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64547649     iterations=    15 aa     -1.11500         1.80178       -0.374246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66318637     iterations=    16 aa    -0.958066        -2.77815        0.261992E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10476148     iterations=    11 aa    -0.960861       -0.463234         2.54174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59891506     iterations=     8 aa     0.613247       -0.884893         2.10930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64547649     iterations=    10 aa    -0.875880        -1.21877        -2.59746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76316770     iterations=    15 aa     -2.14712        0.375514         1.12439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76316770     iterations=    25 aa      1.31916       -0.178370         1.64766    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10476148     iterations=    16 aa     0.668123        0.818235        -2.50591    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20041856     iterations=    14 aa      2.43676        -1.57947         1.53248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01796386     iterations=    16 aa     -1.04515       -0.422583         1.96772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66318637     iterations=     7 aa    -0.100227        0.202766         1.59384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63282521     iterations=    18 aa    -0.497906         1.36682        -1.73715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10476148     iterations=    13 aa    -0.537511        0.565931        0.193658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65886124     iterations=     6 aa      2.09241       -0.707627E-01    -2.21792    
guidesymopt> BEST orientation guidesym value     -21.20041856     for aa      2.436758997        -1.579468163         1.532478565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8130030     RMS=    0.7289019446E-02
guidesymcheck> mean and sd:         0.4201765198        0.3022858306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5211741338        1.5211741338       -3.5922063456
guidesymcheck> mean and sd:         0.4091416818        0.2731884012 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44739 E=    -120.771412412830     steps=   62 RMS= 0.78141E-02 Markov E=    -120.813003033018     t=     2706.2
guidesymopt> initial guidesym value for identity orientation=    -20.60000638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02778326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72256256     iterations=     6 aa     0.115477         1.51278        0.217308E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64228808     iterations=    14 aa    -0.217090        0.248978        -2.11958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55496318     iterations=     9 aa     -2.82387       -0.594864       -0.185497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43831438     iterations=     8 aa     0.404700        -1.76991         1.85437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60015948     iterations=     7 aa     -2.38386       -0.654430        -1.49362    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39364289     iterations=    16 aa    -0.747662         1.07016         2.39022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65366899     iterations=     9 aa      1.26602        -1.55150       -0.940518    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39364289     iterations=     9 aa     0.911567        0.418332       -0.764763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65366899     iterations=    20 aa     -1.04934        0.755322       -0.759978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66076173     iterations=    26 aa    -0.356601        0.352526E-01     3.38792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37906628     iterations=    11 aa     0.573744         2.41728       -0.598347E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32186711     iterations=     9 aa     -1.17840        -1.84527         1.37689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55605099     iterations=    13 aa     -1.63651        0.339528         1.29612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55933717     iterations=    11 aa      1.07227         1.61519         1.22396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77642342     iterations=    15 aa     -1.15551        -1.03680        -2.26665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66511167     iterations=     8 aa     0.229888         1.09241        0.123296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02778326     iterations=    18 aa      2.17801         1.34626         1.21594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55933717     iterations=     7 aa      1.71728       -0.538508       -0.607363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82629327     iterations=    10 aa    -0.467875       -0.933228        0.519967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46175288     iterations=     8 aa    -0.722604       -0.671259        0.879546    
guidesymopt> BEST orientation guidesym value     -21.39364289     for aa    -0.7476623437         1.070163016         2.390217076     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7714124     RMS=    0.7814097532E-02
guidesymcheck> mean and sd:         0.3962869033        0.2890305736 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4083791648        0.3182310665 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5878126979        2.6519030500       -3.5037454957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44740 E=    -120.462718702171     steps=  113 RMS= 0.55300E-02 Markov E=    -120.771412412830     t=     2706.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44741 E=    -120.426438988311     steps=   56 RMS= 0.68193E-02 Markov E=    -120.771412412830     t=     2706.3
guidesymopt> initial guidesym value for identity orientation=    -20.54468531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57961550    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.57961550     iterations=    24 aa     -2.30757       -0.389775E-01   -0.895521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87039199     iterations=    10 aa     -1.29449        -2.71838         1.22849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09676130     iterations=    10 aa      1.04409        0.550056       -0.891823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65472049     iterations=     6 aa      1.36755        -1.26325        0.398855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34558020     iterations=    15 aa     -2.67038         1.14846       -0.408635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09676130     iterations=     9 aa     0.101684         1.17460        0.880867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78188115     iterations=    16 aa      2.79130        0.640287        -1.89303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51072591     iterations=     8 aa    -0.285124        0.305258        -1.58967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60884123     iterations=     8 aa    -0.790225        -1.23501        0.330052    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.57961550     iterations=    17 aa     0.552263E-01     1.06165         1.26678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66752500     iterations=    21 aa      1.72364       -0.247051       -0.351310    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.57961550     iterations=    14 aa     -2.35525        0.579600        -1.13974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54419399     iterations=     8 aa     -3.05052        0.365480       -0.341564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78188115     iterations=     9 aa     -2.14357        0.283770         1.20622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10876938     iterations=    31 aa     0.938476        -1.91913       -0.450511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53173157     iterations=    12 aa      1.96243       -0.640789       -0.640655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50571671     iterations=    10 aa     0.357287         1.03219         1.91876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62893366     iterations=    11 aa     -2.03161       -0.320878        -2.00967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10876938     iterations=     6 aa     -1.05227        0.245849        0.920707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10876938     iterations=    13 aa    -0.708360        0.760384       -0.150612    
guidesymopt> BEST orientation guidesym value     -21.57961550     for aa     -2.351101920        0.3198971977        -1.043463317     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4264390     RMS=    0.6819266749E-02
guidesymcheck> mean and sd:         0.3842954749        0.2902268701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3600837192        1.3600837192       -3.7332133201
guidesymcheck> mean and sd:         0.3878684536        0.2920171810 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44742 E=    -119.245650154903     steps=  118 RMS= 0.65044E-02 Markov E=    -120.426438988311     t=     2706.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44743 E=    -119.758052849653     steps=   76 RMS= 0.65319E-02 Markov E=    -120.426438988311     t=     2706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44744 E=    -119.951652782122     steps=   69 RMS= 0.72079E-02 Markov E=    -120.426438988311     t=     2706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44745 E=    -119.554282032071     steps=   91 RMS= 0.69840E-02 Markov E=    -120.426438988311     t=     2706.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44746 E=    -120.265507961713     steps=  104 RMS= 0.59504E-02 Markov E=    -120.426438988311     t=     2706.6
guidesymopt> initial guidesym value for identity orientation=    -20.41305937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22126386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55551743     iterations=    17 aa     0.920028E-01    -1.35007        -1.31196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16175387     iterations=    13 aa     -1.08484       -0.877415         2.47064    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22126386     iterations=     9 aa    -0.634898         1.11010         2.24559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28400446     iterations=    13 aa     -1.18688         1.71694        -1.19125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78958300     iterations=    10 aa    -0.545551         2.38421       -0.700124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78958300     iterations=    15 aa     -2.42828       -0.206107        0.675507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80989611     iterations=     8 aa     0.908113       -0.533241        -2.54375    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22126386     iterations=    11 aa     0.408160        -2.30754        0.999374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30707460     iterations=    12 aa     0.471324        0.942625         1.76774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44829307     iterations=     7 aa      2.17005        0.683419         1.65060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38919237     iterations=    13 aa     0.951251         1.63127        0.483849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56178804     iterations=    15 aa     -1.99695        -2.07783       -0.714507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63979392     iterations=     9 aa      1.04933         2.15908         2.12281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65570202     iterations=    15 aa      2.14585         1.84030        -1.65755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78958300     iterations=    10 aa    -0.384769        -1.01487        -2.44517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43176685     iterations=     7 aa     0.198553        -1.61979         1.42357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44829307     iterations=     7 aa     -1.59006       -0.936591         2.44369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78958300     iterations=     8 aa     0.872154        0.498606         2.12081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54056458     iterations=    13 aa      1.99928        0.481681        -1.95178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78958300     iterations=     9 aa     -1.05434        -2.91188         1.28254    
guidesymopt> BEST orientation guidesym value     -21.22126386     for aa    -0.6348982330         1.110103067         2.245592036     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2655080     RMS=    0.5950353776E-02
guidesymcheck> mean and sd:         0.4115672929        0.2725784079 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4220458188        0.2845484599 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44747 E=    -120.262235513248     steps=   52 RMS= 0.78286E-02 Markov E=    -120.265507961713     t=     2706.7
guidesymopt> initial guidesym value for identity orientation=    -20.36611882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26436218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53705425     iterations=    27 aa     0.917971         1.77695        -1.26749    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26436218     iterations=    14 aa     0.562705        -2.30781         1.06399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46171735     iterations=     8 aa      1.33568        0.966389       -0.820889E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36241410     iterations=     6 aa    -0.629453         1.52390        -2.41510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72524354     iterations=    12 aa     -1.96640       -0.585746       -0.267617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64924968     iterations=     9 aa      1.62790       -0.528169        0.258914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70582452     iterations=    14 aa     -1.08244        -1.13506        -2.70837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60167646     iterations=    15 aa      2.22221        0.572338       -0.600372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54414893     iterations=    14 aa      1.77517       -0.709144         1.78373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36241410     iterations=    13 aa    -0.836480       -0.931282         1.01144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17213623     iterations=    17 aa    -0.887609        -2.31989        -1.28827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34198756     iterations=     6 aa     -2.74033        0.585829       -0.432880E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53705425     iterations=     8 aa     0.564924        -1.22071       -0.168364E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56528311     iterations=     8 aa     0.665440         2.41260        0.406334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22639972     iterations=     6 aa     0.607992E-01    -1.16471         2.47469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64924968     iterations=    10 aa      1.52194         1.43436         1.73142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17213623     iterations=     9 aa    -0.526296        0.882018       -0.560195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48754232     iterations=    10 aa      3.06893        0.502662       -0.307882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29500532     iterations=     7 aa     0.739417         1.30916         1.87425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52195141     iterations=     8 aa    -0.919181       -0.238570        -1.37567    
guidesymopt> BEST orientation guidesym value     -21.26436218     for aa      1.052837826        0.1639049483        -1.237629739     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2622355     RMS=    0.7828560170E-02
guidesymcheck> mean and sd:         0.4070749378        0.2753307927 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4145029039        0.2840764875 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44748 E=    -120.264928416298     steps=   77 RMS= 0.59595E-02 Markov E=    -120.262235513248     t=     2706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44749 E=    -120.181857013871     steps=   67 RMS= 0.79627E-02 Markov E=    -120.264928416298     t=     2706.8
guidesymopt> initial guidesym value for identity orientation=    -20.51592731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42582672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83261278     iterations=     7 aa    -0.105509       -0.208529        -1.03838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02028602     iterations=    10 aa    -0.751760        0.411635       -0.262512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.24018352     iterations=    10 aa      1.11708       -0.323028        -1.99716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78228187     iterations=     6 aa    -0.747889        -1.98941        0.898625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86417670     iterations=    10 aa     -2.39281       -0.933392        0.853813    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42582672     iterations=     6 aa    -0.797964        0.609324        0.759220E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46095903     iterations=    10 aa      1.00252         1.98207       -0.808030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76027005     iterations=    10 aa     -2.37301        0.380246        -2.31583    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42582672     iterations=    12 aa     -1.73393        -2.12888        -1.50655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60589712     iterations=    11 aa    -0.127692        0.355963         1.82929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73280426     iterations=    11 aa    -0.559772         1.22287       -0.585034    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42582672     iterations=     8 aa      2.27215        0.210062        0.885772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68282539     iterations=     9 aa    -0.401563       -0.765431        0.159246E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83261278     iterations=     9 aa    -0.708119E-01   -0.217145       -0.733400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56483748     iterations=    10 aa      1.95643        -1.95372       -0.494847    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66212158     iterations=    14 aa    -0.979535        -1.55554        -1.02525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78881299     iterations=    11 aa      2.24121        0.123300       -0.895135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46181274     iterations=    13 aa      1.47258       -0.555857E-01   -0.195121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08780286     iterations=    13 aa    -0.544009        -2.60080       -0.767740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68282539     iterations=    10 aa    -0.653949       -0.590112       -0.645859    
guidesymopt> BEST orientation guidesym value     -21.42582672     for aa     -1.733934725        -2.128884057        -1.506550804     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1818570     RMS=    0.7962682831E-02
guidesymcheck> mean and sd:         0.4353501461        0.2873563672 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4110756954        0.2534186086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.1866190060        2.1796364472       -3.7626896238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44750 E=    -120.183380332495     steps=   81 RMS= 0.64226E-02 Markov E=    -120.181857013871     t=     2706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44751 E=    -118.424490411823     steps=   81 RMS= 0.73192E-02 Markov E=    -120.183380332495     t=     2706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44752 E=    -119.876071925288     steps=   85 RMS= 0.77090E-02 Markov E=    -120.183380332495     t=     2707.0
guidesymopt> initial guidesym value for identity orientation=    -20.85061119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76240330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.20801495     iterations=    15 aa      3.16035       -0.626243         1.53412    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68350139     iterations=    16 aa     -1.54320       -0.835563        0.598963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01971122     iterations=    13 aa    -0.263105        0.276176        0.418448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01971122     iterations=     8 aa     -2.61970        -1.62588       -0.590755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83743045     iterations=     8 aa      1.57162         1.05084        0.371859E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68397983     iterations=     8 aa    -0.304428         2.83420        0.145028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85372648     iterations=    12 aa      2.33108       -0.119397E-01   -0.952946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68350139     iterations=    12 aa      1.42180       -0.186064       -0.362266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88973929     iterations=    11 aa     -1.27754       -0.314898       -0.121900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12062955     iterations=    13 aa    -0.721042       -0.994305         2.12655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92146428     iterations=    14 aa    -0.647776E-01    0.122838        0.305619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68350139     iterations=    11 aa      1.04912         1.12385         1.18803    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63423175     iterations=     8 aa     0.945893       -0.826001        0.382765    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20801495     iterations=    13 aa     -1.56504        -1.49820       -0.166586    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.76240330     iterations=    15 aa    -0.102298         1.11000        -1.52375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20801495     iterations=     9 aa    -0.279731E-01     1.05551         1.25891    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.76240330     iterations=    10 aa     0.404451E-01     1.15617        -1.74824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82222015     iterations=    17 aa      2.86272       -0.185824        0.817414E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71395096     iterations=     9 aa     0.432289       -0.918606       -0.948805    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.76240330     iterations=     9 aa      1.80107         1.98501         1.45244    
guidesymopt> BEST orientation guidesym value     -21.76240330     for aa      2.163199285         1.145401241         1.203282659     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8760719     RMS=    0.7708991628E-02
guidesymcheck> mean and sd:         0.3918158828        0.3238433036 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      26        1.4261298675        1.4261298675       -3.4035352518
       8        1.4601272106        1.4601272106       -3.4123670856
      25        1.4990286964        1.4990286964       -3.7821115681
guidesymcheck> suggest replacing atom       25 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44753 E=     -118.9355400284 steps=   80 RMS= 0.68210E-02                               t=     2707.1
guidesymcheck> suggest replacing atom       26 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44754 E=     -119.7104050755 steps=   73 RMS= 0.69867E-02                               t=     2707.1
guidesymcheck> mean and sd:         0.3772034603        0.2940505455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6570584892        2.4642488471       -3.2894593311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44755 E=    -119.710206410882     steps=   72 RMS= 0.66248E-02 Markov E=    -119.876071925288     t=     2707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44756 E=    -119.709901687560     steps=   54 RMS= 0.77243E-02 Markov E=    -119.876071925288     t=     2707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44757 E=    -119.558006164235     steps=   79 RMS= 0.68530E-02 Markov E=    -119.876071925288     t=     2707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44758 E=    -118.652652624233     steps=  106 RMS= 0.70054E-02 Markov E=    -119.876071925288     t=     2707.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44759 E=    -119.959154041065     steps=   85 RMS= 0.72379E-02 Markov E=    -119.876071925288     t=     2707.4
guidesymopt> initial guidesym value for identity orientation=    -20.91020466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46694276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63953152     iterations=    14 aa      2.11321        0.741163        -1.99885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84191832     iterations=    16 aa      1.54444         1.11933        0.937792E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86821625     iterations=    10 aa    -0.647716         1.34303       -0.934467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87104655     iterations=     9 aa      1.78036         1.14481       -0.272483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69004458     iterations=    10 aa     -1.32978        0.668596         1.48226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95877775     iterations=    29 aa    -0.980422        0.921626E-01    0.248735    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.46694276     iterations=     9 aa      2.02578         1.54047         1.32350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63803828     iterations=    14 aa     0.423536         2.08914       -0.954214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82541791     iterations=     9 aa     -1.08785       -0.689005        -2.59445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82541791     iterations=    11 aa     0.787561       -0.543602        0.998525    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.46694276     iterations=    12 aa      1.97429         1.65656         1.35786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.40679605     iterations=    27 aa     -1.28970         2.93515        -1.49694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82541791     iterations=    10 aa    -0.107493         2.25742       -0.412515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84191832     iterations=    17 aa     0.718348         1.87155        0.857763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95099637     iterations=    14 aa    -0.242754        0.426381        0.293588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.40679605     iterations=    13 aa     -1.62745        -1.46673       -0.140043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95099637     iterations=    12 aa     0.431379        -2.62454       -0.134949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94271023     iterations=     7 aa     0.376361E-01    0.577201E-01    -3.04124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95877775     iterations=    10 aa    -0.957803        0.216391        0.128360E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63774926     iterations=     7 aa      1.36433        0.254074         1.00937    
guidesymopt> BEST orientation guidesym value     -21.46694276     for aa      1.974285390         1.656557866         1.357860053     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9591540     RMS=    0.7237941090E-02
guidesymcheck> mean and sd:         0.4298933854        0.4090535714 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.7736801536        2.7736801536       -3.5350297215
guidesymcheck> mean and sd:         0.4044228132        0.2923251791 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44760 E=    -119.767563773774     steps=  156 RMS= 0.57322E-02 Markov E=    -119.959154041065     t=     2707.5
guidesymopt> initial guidesym value for identity orientation=    -20.17049028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07172961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68609766     iterations=    24 aa     -2.35102        0.535255        -1.13791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23451046     iterations=     8 aa     -1.49674        -2.34373        0.505631E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25907228     iterations=    10 aa      2.10965         2.19667       -0.122325E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11740509     iterations=     8 aa    -0.991655       -0.656665        0.554588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39530441     iterations=     9 aa      2.30551       -0.111982       -0.666559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54901461     iterations=     8 aa     -2.14759        -1.06928         1.03130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68609766     iterations=    36 aa      1.08280        -1.10372        -2.84491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23635713     iterations=    20 aa      3.32997        0.154251        0.628976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21107287     iterations=     7 aa      1.18717        -1.07581         2.16660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18682607     iterations=    11 aa     -1.07355         1.39568        0.661777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49728754     iterations=     7 aa    -0.965195        0.894255        -2.79412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27193905     iterations=    10 aa      1.51350        0.528022        0.292662    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07172961     iterations=     8 aa      2.09033         1.25450         1.24360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23451046     iterations=    11 aa     -1.72285        -2.18119       -0.355775E-03
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07172961     iterations=    11 aa    -0.917569        -2.38598        -1.39022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19093898     iterations=     9 aa     0.790735E-01    0.649221        0.193358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25907228     iterations=    16 aa    -0.641711E-01   -0.717847E-01   -0.954340E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16957096     iterations=    11 aa      2.47907        -1.30406        0.539947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68609766     iterations=    13 aa     -1.65376        -1.37613       -0.159003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01893791     iterations=     7 aa    -0.900488         2.57218        -1.42279    
guidesymopt> BEST orientation guidesym value     -21.07172961     for aa      2.090326290         1.254498425         1.243601326     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7675638     RMS=    0.5732167871E-02
guidesymcheck> mean and sd:         0.4121084797        0.3119952239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4211449689        1.4211449689       -3.3651882163
guidesymcheck> mean and sd:         0.4394071949        0.3944070235 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.8129514838        2.2018993648       -3.6335344096
      25        2.0985845965        3.0754916352       -3.4975385308
guidesymcheck> suggest replacing atom       25 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44761 E=     -119.8024006648 steps=   48 RMS= 0.55903E-02                               t=     2707.6
guidesymcheck> suggest replacing atom       32 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44762 E=     -118.8897083303 steps=  100 RMS= 0.59833E-02                               t=     2707.6
guidesymcheck> new minimum improves the energy from     -119.7675638     to     -119.8024007    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44763 E=    -118.694766138657     steps=  141 RMS= 0.79778E-02 Markov E=    -119.802400664778     t=     2707.7
guidesymopt> initial guidesym value for identity orientation=    -19.96738631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50566609    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85822696     iterations=    16 aa     -1.08437       -0.192460         1.47725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38671141     iterations=    14 aa     0.507783        0.865333        0.421915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98853800     iterations=    10 aa    -0.249763         1.11781        -2.01893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31743760     iterations=     6 aa      1.89947        -1.91340       -0.954047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10885629     iterations=    12 aa     0.425281         1.24638        -1.04918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26542790     iterations=    22 aa     0.476986         2.28080        0.849918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94524660     iterations=    10 aa      1.89198        0.210037        -1.54326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38671141     iterations=    20 aa     0.936724        0.404773       -0.734845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26542790     iterations=    20 aa    -0.947073       -0.218610       -0.651273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09806003     iterations=    13 aa     0.620391        0.927802E-01     1.38425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22253444     iterations=     8 aa    -0.615392         1.50558        0.700745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81383291     iterations=    13 aa      1.62449       -0.974109        -1.72227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26542790     iterations=     7 aa      1.78336        -1.99583        -1.36645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00942054     iterations=    12 aa      1.34471       -0.474809         2.35459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10082629     iterations=     7 aa      1.38561         1.82932         1.42719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17132442     iterations=    14 aa     0.761062        0.811683        0.474432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10082629     iterations=     8 aa    -0.887603        -1.16973         2.00257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13694231     iterations=    12 aa     0.344193        0.659371E-01    -3.01523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94524660     iterations=     9 aa      1.87195        0.257417        -1.50851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92551466     iterations=    13 aa    -0.416988        -1.20937       -0.906595    
guidesymopt> BEST orientation guidesym value     -20.85822696     for aa     -1.084369848       -0.1924601028         1.477249132     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -118.6947661     RMS=    0.7977794577E-02
guidesymcheck> mean and sd:         0.4434244243        0.3965802067 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.7242911930        1.7242911930       -3.4817980913
      34        1.7291945310        1.7291945310       -2.9476149199
guidesymcheck> suggest replacing atom       34 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44764 E=     -117.8855501797 steps=   52 RMS= 0.64938E-02                               t=     2707.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44765 E=     -119.2382605371 steps=   97 RMS= 0.72819E-02                               t=     2707.8
guidesymcheck> mean and sd:         0.4423485113        0.4067971874 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.7433074195        2.6688214182       -3.6051397355
       1        2.1531150183        3.7226157018       -3.3516531584
guidesymcheck> suggest replacing atom        1 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44766 E=     -118.9752671424 steps=  132 RMS= 0.66801E-02                               t=     2707.9
guidesymcheck> suggest replacing atom       60 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44767 E=     -118.5674776234 steps=  107 RMS= 0.69222E-02                               t=     2708.0
guidesymcheck> new minimum improves the energy from     -118.6947661     to     -119.2382605    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44768 E=    -119.265503667990     steps=   77 RMS= 0.65952E-02 Markov E=    -119.238260537056     t=     2708.0
guidesymopt> initial guidesym value for identity orientation=    -19.89532142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46776000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00774793     iterations=     9 aa     0.221883       -0.787802E-01    -1.32658    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36489499     iterations=     9 aa     -1.71182         1.63400         2.24123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24397311     iterations=    11 aa     -1.13867       -0.247591        -1.03505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94424219     iterations=     8 aa    -0.213585E-01   -0.204072         1.63315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86735834     iterations=     7 aa    -0.161135         1.30611       -0.445170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39448505     iterations=     7 aa    -0.104705E-01    0.297944       -0.901553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12542799     iterations=    10 aa     0.178213        -2.33508         1.32129    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49037547     iterations=     9 aa      1.54203        -1.74951         1.25095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09217576     iterations=    18 aa     0.296977         1.52021       -0.315436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14810740     iterations=     6 aa     -1.43722         1.17530       -0.143109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96382899     iterations=     7 aa      1.85158        -1.72152        0.740747    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12771105     iterations=     9 aa     0.876863        0.367092        -1.04336    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53757859     iterations=    13 aa     -1.14768        -2.32419        -1.34678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27268886     iterations=    18 aa     -2.18215        0.610279        -1.29137    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53757859     iterations=     9 aa    -0.858721        0.485421        0.330135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46567311     iterations=    15 aa      1.09985        0.248228         1.89674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46567311     iterations=    12 aa     0.961539       -0.255737         1.02752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00434221     iterations=    20 aa     0.652760       -0.626944        -2.70780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66459910     iterations=     8 aa    -0.719837        -2.28423         1.47444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12542799     iterations=     7 aa     -2.08695        0.648535       -0.991629    
guidesymopt> BEST orientation guidesym value     -20.53757859     for aa    -0.8587209629        0.4854211386        0.3301352290     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2655037     RMS=    0.6595157967E-02
guidesymcheck> mean and sd:         0.4598052711        0.3416719592 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6970083729        1.6970083729       -3.1964754756
guidesymcheck> mean and sd:         0.4944421451        0.4073541677 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.9373696910        2.4239513957       -3.1823493775
      51        1.9391121252        3.6361204981       -3.1964754756
guidesymcheck> suggest replacing atom       51 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44769 E=     -118.8687599786 steps=   46 RMS= 0.70836E-02                               t=     2708.1
guidesymcheck> suggest replacing atom       34 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44770 E=     -120.4560519613 steps=  196 RMS= 0.77554E-02                               t=     2708.2
guidesymcheck> new minimum improves the energy from     -119.2655037     to     -120.4560520    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44771 E=    -120.200409205858     steps=   90 RMS= 0.68106E-02 Markov E=    -120.456051961275     t=     2708.2
guidesymopt> initial guidesym value for identity orientation=    -20.06835685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71837788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03446157     iterations=    14 aa     0.907997       -0.370223        0.818988    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08265103     iterations=    21 aa      2.19191       -0.246083        0.709974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03446157     iterations=    12 aa     0.689119E-01    -1.01864        -1.23461    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08265103     iterations=     9 aa    -0.798337        0.639277        0.870956E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42487595     iterations=    11 aa      1.27849        -1.16733       -0.981586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71837788     iterations=    12 aa     0.897754        0.235023       -0.859404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21599178     iterations=    12 aa    -0.205127       -0.277300E-01    -1.25544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03446157     iterations=    14 aa     -2.38628       -0.664819         1.13806    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08265103     iterations=    13 aa    -0.623500        0.817983       -0.358017    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08265103     iterations=     9 aa     -1.15103       -0.295693         1.75294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50028645     iterations=     9 aa      2.61529       -0.566008        0.345304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03446157     iterations=    17 aa      1.99992         1.92027        -1.42647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03446157     iterations=    13 aa    -0.733294        -1.05136        -2.42923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59533036     iterations=     8 aa     0.469044        -1.24360        -2.88359    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08265103     iterations=    13 aa      1.01609         1.15261        -2.73927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42487595     iterations=    13 aa     -1.22536        -1.11866         1.30663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21599178     iterations=    13 aa    -0.177853       -0.846046E-01   -0.638267    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08265103     iterations=     7 aa     -1.53398        -2.16440        -1.47965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77811367     iterations=     9 aa      1.18903       -0.976877         1.36817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66853180     iterations=    10 aa     -1.25259         2.14974         1.25414    
guidesymopt> BEST orientation guidesym value     -21.08265103     for aa    -0.6235001200        0.8179825232       -0.3580169571     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4560520     RMS=    0.6810620514E-02
guidesymcheck> mean and sd:         0.4084212475        0.2656089401 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4429702815        0.3166844688 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44772 E=    -119.976448678262     steps=   94 RMS= 0.66806E-02 Markov E=    -120.456051961275     t=     2708.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44773 E=    -120.544055759048     steps=   81 RMS= 0.75695E-02 Markov E=    -120.456051961275     t=     2708.3
guidesymopt> initial guidesym value for identity orientation=    -20.04085308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04506128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24065187     iterations=    12 aa      1.16491        -1.84433        -1.57541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29382744     iterations=    19 aa     -1.37389       -0.435126       -0.470127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08331989     iterations=     8 aa    -0.969324         1.54170         2.06689    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63860333     iterations=    20 aa      2.22529        -1.61529        -1.47523    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04506128     iterations=     9 aa     -2.39458       -0.261497        0.993786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49940927     iterations=    15 aa    -0.455448        0.668811         2.85906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69955271     iterations=    12 aa     -1.35688       -0.254734         1.56168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03390370     iterations=     8 aa     0.187444       -0.464812         1.51587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63860333     iterations=    10 aa     -2.82892         1.08379         1.56041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55746854     iterations=     8 aa     -1.61109        0.694960         2.23298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01154535     iterations=    19 aa     -1.10561       -0.882090         2.46766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69809338     iterations=    10 aa     -2.12050        0.456941         1.81848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46349738     iterations=    11 aa     0.940948        -2.76648       -0.360041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69023779     iterations=    17 aa     -1.21756        -1.90045        0.327335    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04506128     iterations=     8 aa     0.581813       -0.739851       -0.122618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38070099     iterations=     8 aa     0.214197         2.23123        0.215172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69023779     iterations=    20 aa     0.979181       -0.479824E-02    -1.30216    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04506128     iterations=    17 aa    -0.249411        -1.06275        -1.76311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69955271     iterations=     7 aa      2.03370         1.02623         1.47475    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04506128     iterations=     7 aa     -2.30301        -1.27387         1.30338    
guidesymopt> BEST orientation guidesym value     -21.04506128     for aa    -0.2494107212        -1.062746893        -1.763107178     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5440558     RMS=    0.7569498119E-02
guidesymcheck> mean and sd:         0.4239324728        0.3367448839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.1552816998        2.1552816998       -3.5161061750
guidesymcheck> mean and sd:         0.4136089774        0.3048550879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.9087304248        1.9451228568       -3.3262883611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44774 E=    -119.440414073803     steps=   66 RMS= 0.65158E-02 Markov E=    -120.544055759048     t=     2708.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44775 E=    -120.557464631560     steps=   61 RMS= 0.59021E-02 Markov E=    -120.544055759048     t=     2708.5
guidesymopt> initial guidesym value for identity orientation=    -20.06082935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94131527    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20212422     iterations=    11 aa      1.09141        0.261132         1.90370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94938541     iterations=     9 aa     0.217050        -2.24435       -0.864145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94938541     iterations=    10 aa     -1.14871       -0.335871         1.80520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34472873     iterations=    18 aa    -0.603921         1.71143        -2.30138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30991998     iterations=     5 aa     0.810644         2.02713       -0.696527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52163813     iterations=    11 aa     -1.13674         1.36102         1.02890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37927873     iterations=    13 aa    -0.324892        0.185511E-01    0.725999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15799614     iterations=    12 aa     0.148614        -1.35162        -2.30139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33579771     iterations=    12 aa      1.27124        0.610103        0.679533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94938541     iterations=    13 aa      2.12042         1.38824         1.36539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94938541     iterations=    23 aa     0.797685         1.19012        -2.54057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25081947     iterations=    11 aa     -1.46839         1.15897        -1.95660    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.20212422     iterations=     7 aa      1.09021        0.249417         1.88610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52342014     iterations=     9 aa     0.586304        0.276780E-01    -1.27780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25535394     iterations=     6 aa    -0.147315E-01    0.221952        0.590317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94131527     iterations=    10 aa     -2.38771        0.382136       -0.872871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39339138     iterations=     8 aa    -0.591911       -0.341407         2.37165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66678136     iterations=    16 aa    -0.915417         2.32768         1.42157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52163813     iterations=    20 aa     0.457094        -1.42544        0.493789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52163813     iterations=    14 aa     -2.04286        0.508572         1.85817    
guidesymopt> BEST orientation guidesym value     -21.20212422     for aa      1.090213167        0.2494172713         1.886097573     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5574646     RMS=    0.5902100816E-02
guidesymcheck> mean and sd:         0.4089145511        0.3980667846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.7213108857        2.7213108857       -3.5345489436
guidesymcheck> mean and sd:         0.4136771950        0.3980577207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.3928105306        2.4354227137       -3.4913536235
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44776 E=    -120.557140620601     steps=   95 RMS= 0.74033E-02 Markov E=    -120.557464631560     t=     2708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44777 E=    -119.760612098395     steps=  109 RMS= 0.71227E-02 Markov E=    -120.557140620601     t=     2708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44778 E=    -119.993809168647     steps=  126 RMS= 0.60851E-02 Markov E=    -120.557140620601     t=     2708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44779 E=    -120.557175998827     steps=   64 RMS= 0.66778E-02 Markov E=    -120.557140620601     t=     2708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44780 E=    -120.556429587389     steps=   81 RMS= 0.47392E-02 Markov E=    -120.557175998827     t=     2708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44781 E=    -119.838379163703     steps=  105 RMS= 0.76821E-02 Markov E=    -120.556429587389     t=     2708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44782 E=    -120.379957262811     steps=  128 RMS= 0.56210E-02 Markov E=    -120.556429587389     t=     2708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44783 E=    -120.203752830230     steps=   75 RMS= 0.76835E-02 Markov E=    -120.556429587389     t=     2709.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44784 E=    -119.678542738431     steps=  119 RMS= 0.77835E-02 Markov E=    -120.556429587389     t=     2709.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44785 E=    -119.421372042574     steps=   72 RMS= 0.69717E-02 Markov E=    -120.556429587389     t=     2709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44786 E=    -120.441247800745     steps=   86 RMS= 0.74185E-02 Markov E=    -120.556429587389     t=     2709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44787 E=    -120.557048789162     steps=   60 RMS= 0.53649E-02 Markov E=    -120.556429587389     t=     2709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44788 E=    -118.679599125674     steps=   96 RMS= 0.66008E-02 Markov E=    -120.557048789162     t=     2709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44789 E=    -120.402794373096     steps=  127 RMS= 0.75620E-02 Markov E=    -120.557048789162     t=     2709.3
guidesymopt> initial guidesym value for identity orientation=    -20.02268607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76943454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47575100     iterations=     7 aa    -0.962974       -0.227598E-01    -1.56103    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76943454     iterations=     7 aa    -0.626017         1.06988         2.57308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36638410     iterations=     9 aa    -0.598017       -0.613443         2.94736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74917391     iterations=    18 aa     -1.08644        0.725142E-01     1.20476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13897989     iterations=     9 aa     -1.63457        0.917294        -1.24566    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09450004     iterations=     8 aa      1.02930        0.446292E-01     1.55306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76943454     iterations=    11 aa     0.921097        0.133779        -1.01158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36638410     iterations=    12 aa    -0.312301        0.478664       -0.501398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35971718     iterations=     8 aa     0.704512        -2.75576        0.770624    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09450004     iterations=     7 aa     0.483901       -0.790339       -0.412130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59877288     iterations=    12 aa     -1.05047        0.860038        -2.25845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26481638     iterations=    12 aa    -0.941803         1.52197         1.60493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74917391     iterations=    11 aa      1.81431         2.07253         1.53390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35971718     iterations=    11 aa     0.499036        0.263635       -0.236765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01344882     iterations=     8 aa     0.450485        -2.73305        -1.15047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47575100     iterations=    11 aa    -0.423354       -0.754766        0.371238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04867093     iterations=    15 aa     0.935599        0.683962         1.40545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29733266     iterations=    12 aa     0.156729        -1.00725       -0.309252E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45309001     iterations=     7 aa     0.171176       -0.924021        0.930803    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09450004     iterations=    10 aa     0.700964       -0.597140        0.174143    
guidesymopt> BEST orientation guidesym value     -21.09450004     for aa      1.029299182        0.4462922435E-01     1.553060022     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4027944     RMS=    0.7561960117E-02
guidesymcheck> mean and sd:         0.3956928306        0.2607880413 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4027982017        0.3059114022 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5354932799        1.8304150222       -2.9527114798
      13        1.5392347275        2.3269103252       -3.6265260690
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44790 E=     -120.5744994720 steps=   55 RMS= 0.44446E-02                               t=     2709.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44791 E=     -118.7544555710 steps=   52 RMS= 0.71074E-02                               t=     2709.4
guidesymcheck> new minimum improves the energy from     -120.4027944     to     -120.5744995    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44792 E=    -119.883960064324     steps=  102 RMS= 0.65650E-02 Markov E=    -120.574499472025     t=     2709.4
guidesymopt> initial guidesym value for identity orientation=    -20.04713499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82363261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80207661     iterations=    17 aa    -0.616871        -2.32803        -1.21097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10979310     iterations=    11 aa      1.55455        0.147452        0.548908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82363261     iterations=    12 aa    -0.380207         1.07644         2.22634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17791494     iterations=     7 aa     -1.66128        -1.55472        0.731494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16450084     iterations=    12 aa     0.246854        -1.40671       -0.749080    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17578198     iterations=    21 aa     0.598587       -0.704368       -0.114633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14455996     iterations=     8 aa      1.19863         1.11058        0.223578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36665665     iterations=     9 aa     0.539347         1.05196       -0.489439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43259032     iterations=     6 aa     -1.65529         2.58072       -0.852076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62274218     iterations=     7 aa     -1.12305       -0.124477E-01    -1.13012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80207661     iterations=    19 aa     -1.00204        0.324866        0.750503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11754941     iterations=    23 aa     -2.52544        -1.41452       -0.635103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82363261     iterations=    15 aa     0.702247        0.556577       -0.477868E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62274218     iterations=     8 aa     -1.10435       -0.922551E-01    -1.00121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55645773     iterations=     8 aa     -2.36079        0.355071        -1.90451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62274218     iterations=    18 aa     0.916018        -2.89916        -1.67702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13315552     iterations=    18 aa     0.198925       -0.448746         1.42742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17791494     iterations=     9 aa     0.674094        0.828474         1.45404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36665665     iterations=     7 aa      1.21774        0.559453        -1.64097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54435414     iterations=     9 aa      1.90816       -0.700352         1.83079    
guidesymopt> BEST orientation guidesym value     -21.17578198     for aa     0.5985870199       -0.7043679010       -0.1146334201     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5744995     RMS=    0.6565005784E-02
guidesymcheck> mean and sd:         0.3902266742        0.2713609601 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3968084177        0.3212754500 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6047592664        1.8941814918       -2.9613732464
      13        1.6725623913        2.4926266410       -3.5419008120
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44793 E=     -120.5738301310 steps=   37 RMS= 0.71700E-02                               t=     2709.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44794 E=     -118.8084325299 steps=   57 RMS= 0.51070E-02                               t=     2709.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44795 E=    -119.010448201006     steps=   99 RMS= 0.67022E-02 Markov E=    -120.574499472025     t=     2709.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44796 E=    -118.573634843720     steps=  146 RMS= 0.73424E-02 Markov E=    -120.574499472025     t=     2709.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44797 E=    -120.574344842012     steps=   62 RMS= 0.72572E-02 Markov E=    -120.574499472025     t=     2709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44798 E=    -119.901217179368     steps=   61 RMS= 0.57990E-02 Markov E=    -120.574344842012     t=     2709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44799 E=    -119.472889905522     steps=   66 RMS= 0.63744E-02 Markov E=    -120.574344842012     t=     2709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44800 E=    -119.817524897423     steps=   67 RMS= 0.64622E-02 Markov E=    -120.574344842012     t=     2709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44801 E=    -120.557244584408     steps=   54 RMS= 0.54598E-02 Markov E=    -120.574344842012     t=     2709.8
guidesymopt> initial guidesym value for identity orientation=    -20.04375129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85178563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59888979     iterations=    12 aa     -1.05881       -0.252016       -0.722881    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17061729     iterations=    14 aa     -2.37819       -0.179167        0.915063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55966483     iterations=    14 aa     0.411645        -1.79444        0.634691    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59888979     iterations=    10 aa    -0.236657        -1.12907         1.31023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40677390     iterations=    10 aa     0.598658        0.653092        -3.08322    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17061729     iterations=     9 aa    -0.289128        -1.06984        -1.90375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17047568     iterations=     8 aa     -1.68639       -0.708050       -0.692125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55966483     iterations=    10 aa     -1.37926        0.935704         1.94494    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17061729     iterations=    16 aa     0.976627       -0.164905         1.15809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38145483     iterations=    12 aa    -0.885882        0.877683        0.504075    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17061729     iterations=    10 aa     -1.46370         1.65799       -0.587117E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99412358     iterations=     7 aa     0.981377        -2.44439        -1.03879    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44000931     iterations=     8 aa     0.380478        0.391897        0.273164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38145483     iterations=     9 aa     -1.26395        0.435866         1.27242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44000931     iterations=    10 aa     -2.63203        0.844934       -0.636884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43668898     iterations=     5 aa     0.418107       -0.907562         1.35205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75557654     iterations=    20 aa     0.585417        -2.11664       -0.675347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40677390     iterations=     6 aa    -0.110010        0.593719        -1.32242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85178563     iterations=     8 aa     -2.34166        0.914345        -1.04409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59888979     iterations=    17 aa     -1.03246       -0.318078       -0.605648    
guidesymopt> BEST orientation guidesym value     -21.17061729     for aa    -0.2891279672        -1.069842999        -1.903752848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5572446     RMS=    0.5459849976E-02
guidesymcheck> mean and sd:         0.3895108520        0.2680872412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3914428023        0.2998727224 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.3505385860        1.4560100053       -3.0216312488
      13        1.5006246547        2.2110939372       -3.5348220042
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44802 E=     -119.3674024630 steps=   44 RMS= 0.62078E-02                               t=     2709.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44803 E=     -119.3164737772 steps=  138 RMS= 0.66484E-02                               t=     2710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44804 E=    -119.042600655208     steps=   86 RMS= 0.79881E-02 Markov E=    -120.557244584408     t=     2710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44805 E=    -120.556975842777     steps=   72 RMS= 0.62281E-02 Markov E=    -120.557244584408     t=     2710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44806 E=    -119.440776980225     steps=  158 RMS= 0.35581E-02 Markov E=    -120.556975842777     t=     2710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44807 E=    -120.556943455127     steps=   52 RMS= 0.74280E-02 Markov E=    -120.556975842777     t=     2710.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44808 E=    -119.514673004098     steps=  127 RMS= 0.61002E-02 Markov E=    -120.556943455127     t=     2710.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44809 E=    -119.804149995823     steps=   78 RMS= 0.45420E-02 Markov E=    -120.556943455127     t=     2710.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44810 E=    -119.691388779248     steps=   72 RMS= 0.64242E-02 Markov E=    -120.556943455127     t=     2710.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44811 E=    -119.784785329957     steps=   76 RMS= 0.58697E-02 Markov E=    -120.556943455127     t=     2710.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44812 E=    -119.428929581848     steps=  119 RMS= 0.57208E-02 Markov E=    -120.556943455127     t=     2710.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44813 E=    -119.504307981320     steps=  163 RMS= 0.78500E-02 Markov E=    -120.556943455127     t=     2710.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44814 E=    -120.556429606537     steps=   62 RMS= 0.71674E-02 Markov E=    -120.556943455127     t=     2710.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44815 E=    -120.574388379136     steps=   58 RMS= 0.69958E-02 Markov E=    -120.556429606537     t=     2710.6
guidesymopt> initial guidesym value for identity orientation=    -20.04471423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82002122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48678848     iterations=     7 aa      1.36291         1.11806         1.01717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60554900     iterations=    19 aa      2.20924       -0.395971       -0.952233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23884196     iterations=     9 aa     0.170860        0.173507        -1.23570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43399327     iterations=    14 aa     -1.88436         1.69253         1.13078    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82002122     iterations=    10 aa     0.541595        0.723292        0.434458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39115909     iterations=     8 aa     -2.42841        -1.95753       -0.888775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53055113     iterations=    13 aa     0.123201        -1.62782        0.198144    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82002122     iterations=    10 aa      1.00374       -0.279404        -1.78419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45291404     iterations=     7 aa    -0.115814        -1.39545        0.148814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41549504     iterations=     9 aa      1.68982        -2.32396       -0.224202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76945747     iterations=    20 aa    -0.417906        0.972499       -0.793904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42074766     iterations=    10 aa      1.51753        0.907031        -2.49176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16300692     iterations=    13 aa     0.196864        -1.41938       -0.800330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76945747     iterations=     8 aa     0.227490        -2.23081       -0.854489    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17969117     iterations=    14 aa     -2.18454        -1.60545         1.33758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48678848     iterations=    17 aa     0.894500        -1.73323        -1.59500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11105892     iterations=    12 aa     -2.04199       -0.694256        0.603424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76945747     iterations=    19 aa     0.506938        -2.14118       -0.711805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76945747     iterations=     9 aa     -2.14320        -1.87471        -1.59452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48678848     iterations=    12 aa     -1.48023       -0.127774        0.128675    
guidesymopt> BEST orientation guidesym value     -21.17969117     for aa     -2.184536263        -1.605447078         1.337579456     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5743884     RMS=    0.6995808906E-02
guidesymcheck> mean and sd:         0.3944870922        0.3187520179 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6311700084        1.6311700084       -2.9658116619
      13        1.6459983644        1.6459983644       -3.5435208798
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44816 E=     -120.5744045774 steps=   41 RMS= 0.51629E-02                               t=     2710.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44817 E=     -118.8079402247 steps=   55 RMS= 0.71238E-02                               t=     2710.7
guidesymcheck> mean and sd:         0.3883710096        0.2688393353 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44818 E=    -119.343860610479     steps=   85 RMS= 0.78181E-02 Markov E=    -120.574388379136     t=     2710.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44819 E=    -119.724517550730     steps=  206 RMS= 0.57748E-02 Markov E=    -120.574388379136     t=     2710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44820 E=    -118.812499242094     steps=   62 RMS= 0.73798E-02 Markov E=    -120.574388379136     t=     2710.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44821 E=    -119.199677747450     steps=  109 RMS= 0.65205E-02 Markov E=    -120.574388379136     t=     2710.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44822 E=    -120.235873579949     steps=   54 RMS= 0.74285E-02 Markov E=    -120.574388379136     t=     2711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44823 E=    -119.970536496071     steps=  123 RMS= 0.69010E-02 Markov E=    -120.574388379136     t=     2711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44824 E=    -118.897327946728     steps=   85 RMS= 0.75874E-02 Markov E=    -120.574388379136     t=     2711.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44825 E=    -120.120699168786     steps=  133 RMS= 0.77349E-02 Markov E=    -120.574388379136     t=     2711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44826 E=    -120.742317700504     steps=  120 RMS= 0.56533E-02 Markov E=    -120.574388379136     t=     2711.2
guidesymopt> initial guidesym value for identity orientation=    -19.88174810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78407128    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86196049     iterations=    13 aa     -1.14089        -2.29916        -1.36926    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40538612     iterations=     9 aa     0.369726         1.44180       -0.327252    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12424387     iterations=    10 aa    -0.104904         2.34259       -0.831827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86196049     iterations=    13 aa      1.81744        -1.13233        0.171989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28806083     iterations=    13 aa     0.593781E-01    -2.99287       -0.456274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06640204     iterations=     6 aa      1.42042         2.41455        0.750177E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14735703     iterations=     7 aa     0.216231        -1.71049        0.945486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14735703     iterations=     9 aa      1.64669        0.323483        -1.37740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33007005     iterations=    16 aa     -1.72079        0.454667       -0.405123    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12424387     iterations=    12 aa     -1.61944        -2.45940         1.46716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34822412     iterations=    19 aa      2.17053        0.843089       -0.554596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46622156     iterations=     7 aa      1.12556        -2.64388        0.767560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21937777     iterations=     6 aa     0.480544         1.02691         1.97514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01569587     iterations=     8 aa     0.590306E-01    -1.11216         2.79067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28806083     iterations=    12 aa      2.76029       -0.581330        0.610749E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12424387     iterations=    10 aa     0.994633        0.929765         2.68860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33713658     iterations=     9 aa     -1.35745       -0.672455        -1.73522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49897412     iterations=    18 aa      1.29620         1.62938        0.215880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24140394     iterations=     7 aa     -1.14880        0.746639         2.14907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96123131     iterations=     7 aa     0.369143        -1.84073         1.72520    
guidesymopt> BEST orientation guidesym value     -21.12424387     for aa    -0.1049038285         2.342589127       -0.8318268886     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7423177     RMS=    0.5653313763E-02
guidesymcheck> mean and sd:         0.4007255074        0.3212624146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8863269936        1.8863269936       -2.4074425012
guidesymcheck> mean and sd:         0.4034066260        0.3587406861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.4676839777        2.8572823989       -3.4196921297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44827 E=    -120.065729837214     steps=   83 RMS= 0.70243E-02 Markov E=    -120.742317700504     t=     2711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44828 E=    -120.741378230151     steps=   72 RMS= 0.75192E-02 Markov E=    -120.742317700504     t=     2711.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44829 E=    -119.993590498087     steps=   83 RMS= 0.63157E-02 Markov E=    -120.741378230151     t=     2711.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44830 E=    -120.347031193785     steps=   88 RMS= 0.60025E-02 Markov E=    -120.741378230151     t=     2711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44831 E=    -119.765400359731     steps=   94 RMS= 0.61311E-02 Markov E=    -120.741378230151     t=     2711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44832 E=    -120.075603853047     steps=   82 RMS= 0.56325E-02 Markov E=    -120.741378230151     t=     2711.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44833 E=    -120.422092367547     steps=   71 RMS= 0.75099E-02 Markov E=    -120.741378230151     t=     2711.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44834 E=    -120.337527524041     steps=  114 RMS= 0.73967E-02 Markov E=    -120.741378230151     t=     2711.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44835 E=    -119.779477623168     steps=   85 RMS= 0.73579E-02 Markov E=    -120.741378230151     t=     2711.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44836 E=    -119.390350698538     steps=  104 RMS= 0.71306E-02 Markov E=    -120.741378230151     t=     2711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44837 E=    -120.509934196632     steps=  101 RMS= 0.68353E-02 Markov E=    -120.741378230151     t=     2711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44838 E=    -120.808086892361     steps=  108 RMS= 0.69876E-02 Markov E=    -120.741378230151     t=     2711.9
guidesymopt> initial guidesym value for identity orientation=    -20.00600815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72214808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95404488     iterations=    13 aa     0.551511        -2.18550       -0.644364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72214808     iterations=     9 aa    -0.310515        0.898906         2.17249    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95404488     iterations=    10 aa      2.32848        0.192913        0.900303    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95573166     iterations=    14 aa    -0.653655         2.15050       -0.588014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25523699     iterations=    12 aa      2.24140         1.90133        0.261170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72214808     iterations=     9 aa     -2.52104        0.257277       -0.762714    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95404488     iterations=    16 aa     -1.04506        0.299328E-01     1.31305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29680189     iterations=    14 aa    -0.525318        0.515217         1.46627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52889548     iterations=    12 aa      2.21658       -0.320415        -1.02315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72214808     iterations=    12 aa     -1.49363        -1.85860        0.137678    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95573166     iterations=    13 aa     -1.06594         1.93274       -0.359684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29415658     iterations=     8 aa    -0.947114        -1.48778        -2.38522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52889548     iterations=    20 aa      1.71731         1.14730       -0.164901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52889548     iterations=    15 aa     0.598682         2.04964        0.684623    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95573166     iterations=     6 aa     -1.92219         1.06461        0.272826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29031597     iterations=    10 aa      1.00268        -1.87745        -1.71064    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95573166     iterations=    21 aa     -2.25693        -1.16809         1.24080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29415658     iterations=    11 aa     -1.92481        -1.15788         1.54894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20321012     iterations=    11 aa      1.56086       -0.602688       -0.518232    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95404488     iterations=     7 aa    -0.481235        0.852121       -0.572994    
guidesymopt> BEST orientation guidesym value     -20.95573166     for aa     -1.065943040         1.932742792       -0.3596839776     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.8080869     RMS=    0.6987613168E-02
guidesymcheck> mean and sd:         0.4532660065        0.3730306678 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.6586840955        1.6586840955       -3.2657323770
      45        2.1629456121        2.1629456121       -3.7728938728
guidesymcheck> suggest replacing atom       45 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44839 E=     -119.9409744119 steps=   83 RMS= 0.73968E-02                               t=     2712.0
guidesymcheck> suggest replacing atom       60 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44840 E=     -120.3347170808 steps=   88 RMS= 0.69109E-02                               t=     2712.0
guidesymcheck> mean and sd:         0.4305806964        0.3308664204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8231390781        2.5484546038       -3.7787906621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44841 E=    -120.336719909097     steps=   79 RMS= 0.75547E-02 Markov E=    -120.808086892361     t=     2712.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44842 E=    -119.744352719607     steps=   66 RMS= 0.71904E-02 Markov E=    -120.808086892361     t=     2712.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44843 E=    -120.573668111634     steps=  116 RMS= 0.75105E-02 Markov E=    -120.808086892361     t=     2712.2
guidesymopt> initial guidesym value for identity orientation=    -19.87200706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08426326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91354437     iterations=    13 aa      1.83182        -2.71910       -0.116147    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38834145     iterations=    10 aa     0.730028         1.05086        -2.65823    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45169640     iterations=    11 aa     0.920876        -1.89315       -0.641609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08469564     iterations=    10 aa     -1.96286        0.617696         1.84519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07245946     iterations=     7 aa     -1.47727         1.79105         1.80545    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45169640     iterations=    11 aa      2.07603       -0.267914        0.579824    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45169640     iterations=    12 aa      1.60602        -1.26319       -0.863465E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02903807     iterations=    22 aa     0.151803         1.50125        0.848913E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45169640     iterations=    13 aa     -1.16640       -0.275006E-01     1.10801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38834145     iterations=    12 aa      2.01482        -1.02752        0.259124    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45169640     iterations=    13 aa      2.13276        0.582014E-01    0.764575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08426326     iterations=     9 aa      1.60985         1.95426        0.502668    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.45169640     iterations=    18 aa    -0.771660        0.792667       -0.361134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06796053     iterations=    18 aa    -0.627665       -0.341660        0.838396    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89501622     iterations=    20 aa     -1.53230       -0.825279        -3.26795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03603804     iterations=    15 aa     -1.66126         1.11603        -1.30157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84799299     iterations=     9 aa      1.98215        -1.26418         1.48152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92997257     iterations=    18 aa     -2.01264       -0.985955        0.606454    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89501622     iterations=     6 aa     -2.30994        -1.04651         1.19037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34657390     iterations=     8 aa      2.29384        0.529979E-01   -0.836944    
guidesymopt> BEST orientation guidesym value     -20.89501622     for aa     -1.532298569       -0.8252788213        -3.267949825     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.5736681     RMS=    0.7510453929E-02
guidesymcheck> mean and sd:         0.4294641113        0.3346276698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5219865506        1.5219865506       -2.8990520173
guidesymcheck> mean and sd:         0.4476012704        0.3771879981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8666324274        3.0697954346       -3.7884217014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44844 E=    -120.372059288127     steps=   89 RMS= 0.56951E-02 Markov E=    -120.573668111634     t=     2712.3
guidesymopt> initial guidesym value for identity orientation=    -19.72291086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32880625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21818878     iterations=     7 aa    -0.961146         1.62282         1.04162    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67956020     iterations=     9 aa    -0.714964         1.03068         2.72979    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67956020     iterations=     8 aa     -2.28782         1.22706        -1.09729    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67956020     iterations=    13 aa    -0.319596         1.03625         2.19528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05496303     iterations=     8 aa    -0.599540        0.195937       -0.958550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01446190     iterations=    24 aa      2.63576        -1.32368       -0.514031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94752040     iterations=    14 aa     0.885043        -1.28731       -0.270599    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86509775     iterations=    17 aa    -0.622580        -1.03164        -2.32263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01446190     iterations=     9 aa     0.834544E-01   -0.446544         2.08474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86842439     iterations=    13 aa      2.07973         1.48726       -0.484794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89683972     iterations=    12 aa      1.78577        0.210519E-01    -1.59883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07958559     iterations=    12 aa    -0.316684        0.745300        0.821266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07958559     iterations=    12 aa     0.137521        0.776199       -0.271872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01162235     iterations=    16 aa     0.857405       -0.580295       -0.927626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37558901     iterations=    10 aa    -0.971731         2.24973         1.10861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90735613     iterations=     6 aa     -1.83036       -0.985542E-01   -0.452711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89733973     iterations=    11 aa     -1.46782        -1.00808       -0.641824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07958559     iterations=    14 aa     0.895422E-01    0.781435       -0.155746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73494944     iterations=    21 aa    -0.231242        0.404731         1.50066    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86509775     iterations=     8 aa    -0.878279         2.06553       -0.363062    
guidesymopt> BEST orientation guidesym value     -20.86509775     for aa    -0.6225796887        -1.031638417        -2.322634948     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3720593     RMS=    0.5695061782E-02
guidesymcheck> mean and sd:         0.4070180443        0.3166989769 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.3979789318        1.3979789318       -3.5586872513
      28        1.4953144793        1.4953144793       -3.6057050553
guidesymcheck> suggest replacing atom       28 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44845 E=     -120.3711044889 steps=   57 RMS= 0.68306E-02                               t=     2712.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44846 E=     -118.8872852642 steps=   88 RMS= 0.70276E-02                               t=     2712.4
guidesymcheck> mean and sd:         0.4435948280        0.3965921546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1417807253        3.6370952046       -3.1705820359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44847 E=    -118.524948130260     steps=  111 RMS= 0.67861E-02 Markov E=    -120.372059288127     t=     2712.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44848 E=    -118.605991551353     steps=  137 RMS= 0.78911E-02 Markov E=    -120.372059288127     t=     2712.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44849 E=    -119.733783760876     steps=   90 RMS= 0.68426E-02 Markov E=    -120.372059288127     t=     2712.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44850 E=    -120.145033126519     steps=  121 RMS= 0.68285E-02 Markov E=    -120.372059288127     t=     2712.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44851 E=    -120.026099002194     steps=  112 RMS= 0.61107E-02 Markov E=    -120.372059288127     t=     2712.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44852 E=    -120.556642733253     steps=   87 RMS= 0.68508E-02 Markov E=    -120.372059288127     t=     2712.8
guidesymopt> initial guidesym value for identity orientation=    -19.65319337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63263963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34622084     iterations=     8 aa      1.15253         1.69100        0.296391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38780118     iterations=    11 aa     0.267364         1.05838        -1.89868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89068722     iterations=    18 aa      1.16282         1.03438        0.135116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89068722     iterations=     6 aa    -0.376462        -1.65653         1.08443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83052574     iterations=    13 aa     -1.31679        -2.69250        0.236315    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63263963     iterations=    17 aa     -1.84117        -1.34993       -0.629971E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83278443     iterations=    12 aa    -0.179153        -1.02243        -1.63020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36783474     iterations=    13 aa    -0.287380E-01    -2.28983        -1.14292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38780118     iterations=    10 aa      1.12767        0.941989        -2.96054    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83278443     iterations=     7 aa     -2.07566        -1.96013         1.40496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29644859     iterations=    15 aa      1.60845         2.10744         1.83891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06400587     iterations=     6 aa      1.02732        0.122691E-01    0.273361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78923615     iterations=    13 aa     -1.79204       -0.195094       -0.405507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89515518     iterations=    12 aa      1.77419        -1.23971         1.96075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96161259     iterations=    14 aa     -2.33782        -1.18785       -0.981834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87741119     iterations=     7 aa     0.174423       -0.902884         2.32763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38780118     iterations=    21 aa     0.697222        -2.16481       -0.514651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97388066     iterations=     5 aa      2.09124       -0.141470       -0.512126    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83278443     iterations=    12 aa    -0.198561        -1.02443        -1.66270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05365493     iterations=    10 aa      1.08985         1.28628        -1.52942    
guidesymopt> BEST orientation guidesym value     -20.83278443     for aa    -0.1985605535        -1.024431744        -1.662700819     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5566427     RMS=    0.6850823666E-02
guidesymcheck> mean and sd:         0.4205279025        0.3140713954 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.4137136938        1.4137136938       -2.5889716684
      28        1.5345418096        1.5345418096       -3.6815429912
guidesymcheck> suggest replacing atom       28 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44853 E=     -120.0140572318 steps=   43 RMS= 0.64270E-02                               t=     2712.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44854 E=     -120.1001387127 steps=   56 RMS= 0.73773E-02                               t=     2712.9
guidesymcheck> mean and sd:         0.4239459977        0.3114797721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6090658038        2.4711504061       -2.5525496195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44855 E=    -120.105811743974     steps=   54 RMS= 0.78886E-02 Markov E=    -120.556642733253     t=     2712.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44856 E=    -120.233022007403     steps=   96 RMS= 0.67796E-02 Markov E=    -120.556642733253     t=     2713.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44857 E=    -118.806434176717     steps=   98 RMS= 0.63368E-02 Markov E=    -120.556642733253     t=     2713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44858 E=    -120.556728822802     steps=   85 RMS= 0.62593E-02 Markov E=    -120.556642733253     t=     2713.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44859 E=    -119.978674666701     steps=   97 RMS= 0.60559E-02 Markov E=    -120.556728822802     t=     2713.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44860 E=    -120.366132085041     steps=   74 RMS= 0.53511E-02 Markov E=    -120.556728822802     t=     2713.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44861 E=    -119.875627451508     steps=  201 RMS= 0.70684E-02 Markov E=    -120.556728822802     t=     2713.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44862 E=    -119.471858308088     steps=  126 RMS= 0.77267E-02 Markov E=    -120.556728822802     t=     2713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44863 E=    -120.178148906243     steps=   63 RMS= 0.66041E-02 Markov E=    -120.556728822802     t=     2713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44864 E=    -119.626984086238     steps=   47 RMS= 0.54698E-02 Markov E=    -120.556728822802     t=     2713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44865 E=    -120.593499130780     steps=   62 RMS= 0.70756E-02 Markov E=    -120.556728822802     t=     2713.5
guidesymopt> initial guidesym value for identity orientation=    -19.69719129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06976656    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71236379     iterations=    14 aa    -0.341391         1.03854         2.23832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94800260     iterations=    27 aa     -1.96407       -0.969468        0.723521    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71367577     iterations=     9 aa    -0.777523        -1.07663        -2.33253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38274960     iterations=    15 aa     0.716980         2.08051        0.392578    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71367577     iterations=    13 aa      1.13872       -0.104856E-02     1.60414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24242173     iterations=     8 aa    -0.545691        -1.28197        -1.20675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93779952     iterations=     8 aa      1.46154        0.156239        0.475992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01365222     iterations=    12 aa     0.354990       -0.504183         1.92898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25771330     iterations=    12 aa     0.277517         1.48219       -0.150097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94664697     iterations=     7 aa     0.780196        -1.98574        -1.77657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25771330     iterations=    14 aa    -0.577404E-01    -1.63516        0.863894E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71236379     iterations=     9 aa     -2.38969        0.357529E-01   -0.696995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38274960     iterations=    12 aa     0.829803        -1.01726         2.44265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01365222     iterations=    10 aa    -0.672025        0.114877E-01    -2.35311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08405385     iterations=    10 aa      1.59867       -0.811324         1.22578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00271809     iterations=    11 aa     0.829573         1.21456        0.909201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32825478     iterations=     8 aa      2.19495       -0.632902        -1.19766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44769164     iterations=    14 aa      1.01010        -2.07460       -0.332476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98475266     iterations=    10 aa    -0.169231        -1.65017        -1.35214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38274960     iterations=    10 aa    -0.535650       -0.808024        0.170544    
guidesymopt> BEST orientation guidesym value     -20.71367577     for aa      1.138715251       -0.1048561970E-02     1.604144670     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5934991     RMS=    0.7075627827E-02
guidesymcheck> mean and sd:         0.4613208264        0.3402488926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7730011888        1.7730011888       -3.2463177161
guidesymcheck> mean and sd:         0.4486551597        0.3125767123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4836308993        2.4104556847       -2.5164012846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44866 E=    -119.251325870699     steps=  113 RMS= 0.71733E-02 Markov E=    -120.593499130780     t=     2713.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44867 E=    -119.967417175256     steps=   84 RMS= 0.75139E-02 Markov E=    -120.593499130780     t=     2713.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44868 E=    -119.353221577265     steps=  164 RMS= 0.58565E-02 Markov E=    -120.593499130780     t=     2713.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44869 E=    -120.690094801915     steps=  100 RMS= 0.70821E-02 Markov E=    -120.593499130780     t=     2713.8
guidesymopt> initial guidesym value for identity orientation=    -19.75465851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42237872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76663927     iterations=    17 aa     -1.66141        -1.55188        0.636572E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05440975     iterations=    12 aa    -0.886251         2.86765        0.306376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14284352     iterations=     7 aa      1.38886         1.54338        -1.47601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97946527     iterations=     9 aa    -0.158340       -0.502539        -2.64731    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78930883     iterations=    14 aa     -2.11570        0.552005        0.764362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97193374     iterations=     9 aa      2.08325        -1.15801         1.50518    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78930883     iterations=    10 aa     0.542951       -0.904586       -0.233850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76663927     iterations=     8 aa     -1.50769        -1.70774        0.164851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42237872     iterations=    18 aa      2.40922       -0.541611        -1.24577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14284352     iterations=    13 aa     -1.50907       -0.955259        -2.17145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76663927     iterations=    18 aa     -1.07688        -2.04015        0.411121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76663927     iterations=    14 aa     0.811184E-01    0.958621         1.48061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14284352     iterations=     6 aa    -0.558345        -1.35775        -1.23407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34209584     iterations=     7 aa     -1.29292        0.480792        -1.90973    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78930883     iterations=    14 aa     -2.10523        0.576787        0.750662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05440975     iterations=    17 aa     0.962537E-01   -0.272927         2.10723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98402558     iterations=    12 aa    -0.451218E-01     1.51623        -1.26731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85144416     iterations=     9 aa      1.03363       -0.345267       -0.282965    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78930883     iterations=    15 aa     -1.96291        0.862630        0.582812    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78930883     iterations=    15 aa     -1.28543       -0.958458        -2.75970    
guidesymopt> BEST orientation guidesym value     -20.78930883     for aa     -1.962909783        0.8626301485        0.5828121414     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6900948     RMS=    0.7082111396E-02
guidesymcheck> mean and sd:         0.4594123766        0.4166185085 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.7285267125        2.7285267125       -3.4562562826
guidesymcheck> mean and sd:         0.4716533508        0.4016519297 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.7206097591        2.0804314455       -3.6201127171
      54        1.8474136482        2.5963425979       -3.4691754411
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44870 E=     -118.8906010575 steps=   93 RMS= 0.76595E-02                               t=     2713.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44871 E=     -119.8223494762 steps=   47 RMS= 0.60415E-02                               t=     2713.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44872 E=    -119.223997172684     steps=  104 RMS= 0.78351E-02 Markov E=    -120.690094801915     t=     2713.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44873 E=    -119.650915071800     steps=   94 RMS= 0.77030E-02 Markov E=    -120.690094801915     t=     2714.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44874 E=    -119.402663739741     steps=   96 RMS= 0.79110E-02 Markov E=    -120.690094801915     t=     2714.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44875 E=    -119.517202010076     steps=   81 RMS= 0.75561E-02 Markov E=    -120.690094801915     t=     2714.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44876 E=    -120.592212782787     steps=   69 RMS= 0.72514E-02 Markov E=    -120.690094801915     t=     2714.1
guidesymopt> initial guidesym value for identity orientation=    -19.63294065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50564089    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50564089     iterations=    13 aa     0.984278       -0.372355        -2.00032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06985187     iterations=     8 aa      1.39075        0.656248E-01    0.988429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33438685     iterations=     9 aa      1.60095        -1.64258       -0.917484E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33438685     iterations=    11 aa     0.731788        -2.24098       -0.553251    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50564089     iterations=    11 aa     -2.32433       -0.325380       -0.597572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24127995     iterations=     7 aa      1.75342       -0.914980         1.77007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99508669     iterations=     8 aa    -0.771775         1.08584        0.705047    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82682968     iterations=    10 aa     -1.85357         1.10682       -0.409210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91531149     iterations=     8 aa    -0.633350         2.92205       -0.336493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58092732     iterations=     7 aa    -0.773249E-01    -1.08040        -1.44051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05053345     iterations=     8 aa     -1.82067        -2.10229       -0.962440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09429423     iterations=    12 aa     -1.89360       -0.324966         1.41863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11551583     iterations=     9 aa    -0.346094         1.36984         1.67846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24127995     iterations=     8 aa      1.54301        -1.09760         1.59223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50564089     iterations=    14 aa     0.276539        0.868166         1.01385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50564089     iterations=     7 aa    -0.574113        -2.28239        0.621341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33438685     iterations=    13 aa    -0.470169        -2.49482       -0.994619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50564089     iterations=    10 aa    -0.508686        -2.30623        0.649685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27898596     iterations=    14 aa      2.10951        -1.09567        -1.44007    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58092732     iterations=    23 aa     0.636097       -0.747252       -0.247973E-01
guidesymopt> BEST orientation guidesym value     -20.58092732     for aa     0.6360974265       -0.7472520906       -0.2479727320E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5922128     RMS=    0.7251387877E-02
guidesymcheck> mean and sd:         0.4706517753        0.3394223261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6366235896        1.6366235896       -3.4190383549
guidesymcheck> mean and sd:         0.4612015572        0.3384789104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7123420839        1.9509420203       -3.0877576542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44877 E=    -120.599086506411     steps=   62 RMS= 0.69119E-02 Markov E=    -120.592212782787     t=     2714.2
guidesymopt> initial guidesym value for identity orientation=    -19.76236544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43639306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27523004     iterations=    12 aa    -0.101709        -1.38684         1.01668    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43639306     iterations=     8 aa      1.85151         1.15223       -0.474969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32974315     iterations=    15 aa      1.19260        -1.32935         1.30846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18017930     iterations=    15 aa     0.676903         1.75764         1.44443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18017930     iterations=     7 aa    -0.935939        -1.30273         1.16109    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22831544     iterations=     9 aa      2.17107        0.949321        -1.88568    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71614614     iterations=    10 aa     -2.36390       -0.108640       -0.652479    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71614614     iterations=    15 aa     -1.86350        -1.30818       -0.767957E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10571213     iterations=     7 aa     0.610441         1.25236        -1.21290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67243243     iterations=    12 aa     -2.18599        0.456188        0.696993    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71614614     iterations=    15 aa     -2.38393        0.732689       -0.959461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67243243     iterations=    20 aa     0.496354       -0.872122       -0.430767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27706413     iterations=    11 aa      2.12181        -1.02780        -1.45578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84652356     iterations=    12 aa     0.290045         1.33226         2.67676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18017930     iterations=    12 aa    -0.896614        -1.34446         1.21460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67243243     iterations=     5 aa     -2.27051        0.161624        0.839824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71614614     iterations=     7 aa    -0.286599        -2.38968        0.771479    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71614614     iterations=    19 aa     0.608202        -2.49068         1.06933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67243243     iterations=     9 aa     -2.34218       -0.378115         1.06856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67243243     iterations=    13 aa    -0.206628        -1.12411        -1.69295    
guidesymopt> BEST orientation guidesym value     -20.71614614     for aa     -2.383933719        0.7326889084       -0.9594611247     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5990865     RMS=    0.6911894935E-02
guidesymcheck> mean and sd:         0.4642149042        0.3723623698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.1452347549        2.1452347549       -3.3729325549
guidesymcheck> mean and sd:         0.4975520194        0.4279684242 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.7933116072        2.1168421148       -3.2817673442
      45        1.9762736554        2.1105246565       -3.3735827461
guidesymcheck> suggest replacing atom       45 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44878 E=     -119.6149868302 steps=   82 RMS= 0.72258E-02                               t=     2714.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44879 E=     -119.4345177646 steps=   63 RMS= 0.62539E-02                               t=     2714.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44880 E=    -118.564033237230     steps=  149 RMS= 0.65736E-02 Markov E=    -120.599086506411     t=     2714.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44881 E=    -120.301434387944     steps=   96 RMS= 0.69489E-02 Markov E=    -120.599086506411     t=     2714.5
guidesymopt> initial guidesym value for identity orientation=    -19.70766917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22674555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09910482     iterations=     7 aa    -0.780277         1.83644        -2.14003    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30690831     iterations=     9 aa      1.56541        -2.29178        -1.82558    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30690831     iterations=    29 aa     -2.52215         1.45343         1.86188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19945652     iterations=    13 aa     -1.08470        0.511716        -2.23341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20126843     iterations=     6 aa      1.13194       -0.748904         2.27713    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36380432     iterations=    14 aa    -0.363002        0.718806       -0.676615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09813676     iterations=     8 aa      1.34845       -0.517529       -0.193260E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10837924     iterations=    12 aa    -0.958223         2.90909       -0.332873    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68051760     iterations=    11 aa     -2.36319        0.911091        -1.02698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34663985     iterations=     7 aa      1.36797        0.101067         2.24016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01361082     iterations=     8 aa     -1.75526         2.07978       -0.505567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30690831     iterations=    14 aa     -2.46245         1.49967         1.85669    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68051760     iterations=    13 aa     0.668053        0.553055       -0.139578E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02496350     iterations=     9 aa     0.317501E-01     1.48316        -1.30137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01361082     iterations=     8 aa     -2.27654        -1.44484        0.445878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30690831     iterations=    17 aa      1.07217         1.66276        0.308004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01361082     iterations=    18 aa     0.464636E-01   -0.737118        -2.72572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01838555     iterations=    12 aa     0.888092E-01   -0.890355         2.28793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20126843     iterations=     7 aa     0.810545E-01    -1.05954        0.684024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30690831     iterations=    17 aa      1.31585         1.46201        0.990342E-01
guidesymopt> BEST orientation guidesym value     -20.68051760     for aa     -2.363187372        0.9110913841        -1.026977443     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3014344     RMS=    0.6948927489E-02
guidesymcheck> mean and sd:         0.4632500191        0.3805160750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7878368373        1.7878368373       -3.0244952699
guidesymcheck> mean and sd:         0.4417983481        0.3576575057 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5356096374        2.4766479888       -3.6203785682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44882 E=    -120.067476130729     steps=   60 RMS= 0.55426E-02 Markov E=    -120.301434387944     t=     2714.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44883 E=    -119.221204226914     steps=  175 RMS= 0.58372E-02 Markov E=    -120.301434387944     t=     2714.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44884 E=    -119.756894449824     steps=  120 RMS= 0.79408E-02 Markov E=    -120.301434387944     t=     2714.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44885 E=    -119.461116456094     steps=   78 RMS= 0.78007E-02 Markov E=    -120.301434387944     t=     2714.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44886 E=    -119.313460414876     steps=  139 RMS= 0.68201E-02 Markov E=    -120.301434387944     t=     2714.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44887 E=    -119.415165171098     steps=  104 RMS= 0.73934E-02 Markov E=    -120.301434387944     t=     2714.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44888 E=    -120.248995847058     steps=   99 RMS= 0.75880E-02 Markov E=    -120.301434387944     t=     2714.9
guidesymopt> initial guidesym value for identity orientation=    -19.81345461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06273962    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.07877439     iterations=    12 aa      1.74464        0.551095        -1.69766    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96733248     iterations=     8 aa    -0.218338       -0.757546         1.33227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75187751     iterations=     8 aa    -0.471788        0.895234        0.886267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88364754     iterations=    11 aa     0.779584        -1.74120        -2.13499    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.07877439     iterations=    19 aa      2.26465       -0.858446        -2.44872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95573338     iterations=    12 aa     0.260724        0.189856         1.55354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90951908     iterations=     9 aa     -1.56232        -1.04865       -0.578674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98312848     iterations=    14 aa    -0.132334        -1.02388         1.28161    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.07877439     iterations=     6 aa     -1.70085       -0.723594        -1.52072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88364754     iterations=    14 aa      1.34720       -0.807800        -1.25203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97735628     iterations=    14 aa     -1.59173        -1.28565         1.18416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97735628     iterations=    15 aa     -1.86856       -0.266792E-01    0.305124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89513762     iterations=    13 aa     0.308385       -0.412825        -1.41290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75187751     iterations=    10 aa      2.20902        -1.08270         1.17100    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.31122032     iterations=     8 aa     0.388423       -0.876227       -0.526231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91495220     iterations=    17 aa      1.75078        0.896844        0.659956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06273962     iterations=    15 aa      2.75149        -1.29208       -0.890707E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19361237     iterations=     8 aa    -0.576377E-01    0.963274        -1.44810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90951908     iterations=    10 aa     -2.01655       -0.242428        -1.19785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96989986     iterations=     9 aa      2.07003        -1.15001        -1.79678    
guidesymopt> BEST orientation guidesym value     -20.31122032     for aa     0.3884234602       -0.8762274785       -0.5262308827     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2489958     RMS=    0.7587978041E-02
guidesymcheck> mean and sd:         0.4739558130        0.2970638648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5641501078        1.5641501078       -3.2229329651
guidesymcheck> mean and sd:         0.4866362903        0.3390826360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.0890886238        2.3465112250       -3.4231333979
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44889 E=    -119.956394268594     steps=   97 RMS= 0.78402E-02 Markov E=    -120.248995847058     t=     2715.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44890 E=    -119.883378308499     steps=  103 RMS= 0.79121E-02 Markov E=    -120.248995847058     t=     2715.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44891 E=    -119.630864202317     steps=   77 RMS= 0.75699E-02 Markov E=    -120.248995847058     t=     2715.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44892 E=    -120.075495864826     steps=  130 RMS= 0.49241E-02 Markov E=    -120.248995847058     t=     2715.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44893 E=    -119.008162489268     steps=  112 RMS= 0.59575E-02 Markov E=    -120.248995847058     t=     2715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44894 E=    -119.818384024756     steps=   66 RMS= 0.79742E-02 Markov E=    -120.248995847058     t=     2715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44895 E=    -118.277175386760     steps=  113 RMS= 0.77061E-02 Markov E=    -120.248995847058     t=     2715.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44896 E=    -119.867802284629     steps=   88 RMS= 0.73700E-02 Markov E=    -120.248995847058     t=     2715.4
guidesymopt> initial guidesym value for identity orientation=    -19.91166439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25958582    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57160619     iterations=    11 aa     -1.20271       -0.766476        -2.93312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46649046     iterations=     7 aa      1.99452       -0.774080        0.568148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94241417     iterations=    15 aa     -1.66933       -0.365757        0.519604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46649046     iterations=     8 aa      2.15482       -0.393149        0.785133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40138106     iterations=    14 aa     -2.27393        0.896500       -0.961646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94387801     iterations=     8 aa      2.48348       -0.301848        -1.62694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94241417     iterations=    12 aa      1.42646        0.469871        0.729270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94241417     iterations=    11 aa     0.288169         2.31637        -2.08794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90172709     iterations=    24 aa      1.46079        0.257936        -1.75835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23817725     iterations=    17 aa      2.83921        -1.68422         1.05669    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57160619     iterations=    11 aa     0.709116       -0.574706        0.475836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96393745     iterations=    10 aa     -1.91441         1.04658        0.904441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05294297     iterations=    16 aa      1.05404       -0.843006         2.41335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44806166     iterations=    14 aa      2.06772       -0.971261        0.376146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92243444     iterations=     6 aa     -1.59884        0.743874        -2.12062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44806166     iterations=    19 aa     0.228756        -2.34896       -0.702929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05294297     iterations=     9 aa    -0.761469       -0.682976       -0.694318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08199298     iterations=    17 aa     0.489371        -2.14768        -2.24871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25958582     iterations=    18 aa    -0.825340       -0.726126        0.575339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46649046     iterations=     9 aa      1.93923       -0.876601        0.504466    
guidesymopt> BEST orientation guidesym value     -20.57160619     for aa     -1.202711008       -0.7664761968        -2.933116122     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8678023     RMS=    0.7370015280E-02
guidesymcheck> mean and sd:         0.4722601262        0.3629254116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6259654946        1.6259654946       -3.4883899686
guidesymcheck> mean and sd:         0.4540463329        0.3559171154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9879114234        2.0266358245       -3.3882592117
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44897 E=    -118.239522412308     steps=  114 RMS= 0.67226E-02 Markov E=    -119.867802284629     t=     2715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44898 E=    -119.297969553717     steps=   78 RMS= 0.64830E-02 Markov E=    -119.867802284629     t=     2715.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44899 E=    -119.174846215856     steps=  112 RMS= 0.64830E-02 Markov E=    -119.867802284629     t=     2715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44900 E=    -119.621196781839     steps=  106 RMS= 0.78471E-02 Markov E=    -119.867802284629     t=     2715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44901 E=    -119.487505178198     steps=  137 RMS= 0.59999E-02 Markov E=    -119.867802284629     t=     2715.8
guidesymopt> initial guidesym value for identity orientation=    -20.00050918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14604764    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86635546     iterations=    14 aa      1.38644       -0.949538        -1.41322    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22084408     iterations=     9 aa    -0.127586        -2.46018         1.07641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91195536     iterations=     5 aa     -1.35909        -1.36435       -0.856251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74315677     iterations=     8 aa     -2.39680        -1.13576        -1.30319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72827040     iterations=    14 aa    -0.641584         1.17085       -0.975624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04106943     iterations=    10 aa      1.19417       -0.701062        0.978589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14446595     iterations=    14 aa    -0.700887       -0.152606E-01   -0.362985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04106943     iterations=     6 aa      1.71788        0.692183         2.38391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86635546     iterations=     8 aa     0.699142         1.49933         1.31856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97751236     iterations=     6 aa     -2.28195         1.14172        -1.72632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94358976     iterations=    10 aa      1.66516       -0.108878       -0.124756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88937814     iterations=    13 aa      1.46803         1.24479        -1.58335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01653633     iterations=    12 aa     -1.90695       -0.242088        -1.81197    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.22084408     iterations=    10 aa     -2.16294       -0.503213       -0.268401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74315677     iterations=    13 aa      1.55921        -1.65300        0.569676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21690229     iterations=    13 aa      2.00419        0.900088       -0.362789    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.24779696     iterations=     7 aa     -1.27417         1.73879       -0.174950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96311265     iterations=     9 aa    -0.672151         2.63219       -0.350963    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.24779696     iterations=    11 aa    -0.138093        -1.12046        -1.64349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12616199     iterations=     6 aa    -0.401587        0.804038       -0.517840    
guidesymopt> BEST orientation guidesym value     -20.24779696     for aa    -0.1380926895        -1.120460509        -1.643492781     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4875052     RMS=    0.5999877721E-02
guidesymcheck> mean and sd:         0.5007499080        0.3885276018 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6675227201        1.6675227201       -3.7113576979
guidesymcheck> mean and sd:         0.5001005368        0.3867842713 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6654718505        2.4812075924       -3.3434486622
      25        1.9469305117        2.3668180558       -3.5048062429
guidesymcheck> suggest replacing atom       25 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44902 E=     -119.4116349817 steps=  100 RMS= 0.54716E-02                               t=     2715.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44903 E=     -119.0157266508 steps=   65 RMS= 0.69105E-02                               t=     2715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44904 E=    -119.816291809512     steps=  100 RMS= 0.71033E-02 Markov E=    -119.487505178198     t=     2716.0
guidesymopt> initial guidesym value for identity orientation=    -19.96976337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65662638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65662638     iterations=    10 aa     0.311596       -0.876135       -0.632927    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65662638     iterations=    19 aa     0.619923       -0.671087        0.117597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05315769     iterations=    11 aa    -0.323826         1.72015        0.399015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05315769     iterations=     7 aa      2.09435       -0.532899E-01     2.46303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29989083     iterations=    14 aa      1.75656       -0.875527E-01    0.175333    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65662638     iterations=    15 aa     -1.19041         1.88778       -0.131129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12671250     iterations=    11 aa      2.55630        -1.83291       -0.352030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98319016     iterations=    13 aa    -0.168360        0.955932        0.537350    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65662638     iterations=    17 aa     0.464164       -0.790057       -0.281309    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65662638     iterations=    18 aa     0.969780       -0.184515         1.29531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05803682     iterations=     8 aa     0.601094        -1.59159        0.686270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58933418     iterations=    20 aa     -1.23281        0.665254        -2.08613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29214335     iterations=    20 aa    -0.182022       -0.889583         1.98688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14745535     iterations=    13 aa      1.93987       -0.444999       -0.352809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05803682     iterations=     8 aa     -2.27743        0.139567        -2.09584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58933418     iterations=    11 aa      2.14470       -0.861751        -1.27778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43524190     iterations=    18 aa    -0.900419        -2.25320        0.541791    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65662638     iterations=    14 aa     0.975145         1.27821         3.18244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58933418     iterations=    12 aa     0.182244        -1.29659         1.77087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05315769     iterations=     8 aa      2.11098        0.422839        -1.75498    
guidesymopt> BEST orientation guidesym value     -20.65662638     for aa     0.1571527008       -0.9393865793       -0.9581913428     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8162918     RMS=    0.7103329086E-02
guidesymcheck> mean and sd:         0.5032415334        0.4048812946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.9177084663        1.9177084663       -3.3190132435
guidesymcheck> mean and sd:         0.4398654585        0.2954498977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5808287451        1.8557133364       -3.5163904544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44905 E=    -119.385992296489     steps=   79 RMS= 0.74103E-02 Markov E=    -119.816291809512     t=     2716.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44906 E=    -119.738859699558     steps=   84 RMS= 0.69028E-02 Markov E=    -119.816291809512     t=     2716.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44907 E=    -118.875364379097     steps=  122 RMS= 0.71257E-02 Markov E=    -119.816291809512     t=     2716.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44908 E=    -119.555788736581     steps=  105 RMS= 0.59336E-02 Markov E=    -119.816291809512     t=     2716.2
guidesymopt> initial guidesym value for identity orientation=    -20.24742690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01944529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30966651     iterations=    15 aa      2.07384        -2.04657       -0.464919    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01944529     iterations=    18 aa     -2.24934        0.516325        0.721368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49252252     iterations=    15 aa    -0.999384        -2.12633        -1.73698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43814486     iterations=    11 aa     0.871389         2.01761         1.74609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42729891     iterations=    11 aa     -1.42389        0.172772        -1.25921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34499313     iterations=    10 aa     -1.59983         2.57628        0.289513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43000076     iterations=     7 aa      2.41564        -1.67823         1.03250    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01944529     iterations=    10 aa     0.638118       -0.684665        0.134451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44848695     iterations=     9 aa     -1.61821        -1.94585        0.951272    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01944529     iterations=    13 aa     0.769537       -0.550383        0.503955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41096327     iterations=    11 aa      1.45104       -0.405679       -0.502460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12920748     iterations=     8 aa      2.56973       -0.487762        -1.47207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75650048     iterations=    12 aa    -0.252857        -1.13722         1.12378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50481666     iterations=     7 aa    -0.890262        0.951996        -1.55037    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01944529     iterations=    15 aa     -2.42686       -0.767744         1.19768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17281519     iterations=     6 aa      1.63678        -1.55104         1.31523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63999878     iterations=    10 aa      1.10521       -0.365288        -1.88324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77699603     iterations=    15 aa      1.89782         2.31627         1.29585    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01944529     iterations=    13 aa    -0.515102E-01    -1.01608        -1.34112    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01944529     iterations=    13 aa    -0.838867       -0.974981        -2.50492    
guidesymopt> BEST orientation guidesym value     -21.01944529     for aa    -0.5151023885E-01    -1.016084380        -1.341115592     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5557887     RMS=    0.5933552111E-02
guidesymcheck> mean and sd:         0.4313709952        0.3599718613 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6364953576        1.6364953576       -3.6174299953
      57        1.8799679642        1.8799679642       -3.2678555168
guidesymcheck> suggest replacing atom       57 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44909 E=     -119.2693811031 steps=   94 RMS= 0.63713E-02                               t=     2716.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44910 E=     -118.1843024504 steps=   67 RMS= 0.60362E-02                               t=     2716.4
guidesymcheck> mean and sd:         0.4171760244        0.3095393293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5205538158        2.3651938134       -3.0006756817
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44911 E=    -119.157152635270     steps=  146 RMS= 0.64494E-02 Markov E=    -119.555788736581     t=     2716.5
guidesymopt> initial guidesym value for identity orientation=    -20.81534842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11382687    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.69194024     iterations=    16 aa      1.10587        0.783943         2.70330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.33278376     iterations=    13 aa      1.95183       -0.895877       -0.102510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21944916     iterations=     9 aa     -1.03962        0.180532        -1.99259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.33278376     iterations=     6 aa      2.17334        0.112497E-01    0.402353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21944916     iterations=    10 aa    -0.925542       -0.190000        -1.30991    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.69194024     iterations=    13 aa     0.660206       -0.654374        0.199289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90800552     iterations=    11 aa     0.185558         1.31398       -0.282409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11382687     iterations=    16 aa     -1.29393         1.18439        -1.16433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11382687     iterations=     7 aa     -1.04694         1.53085        -1.48762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.33278376     iterations=    17 aa    -0.930149        0.355634       -0.417938E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11901383     iterations=    11 aa     0.156903        -2.34215       -0.754211    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75529898     iterations=    17 aa      2.07003        -1.88936       -0.587245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06178654     iterations=     8 aa    -0.922118        -1.86292         1.33685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78853220     iterations=    10 aa     -1.41293       -0.968778       -0.112488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11901383     iterations=    21 aa     0.543949         1.04985        -2.30096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85396003     iterations=     8 aa      1.56558       -0.561091         1.44679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84810062     iterations=    13 aa     -1.82564        -1.04586         2.17933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.28134635     iterations=    11 aa      1.09745        0.179784        -1.11144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97268730     iterations=     8 aa     0.877978       -0.175367        -2.24384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89005467     iterations=     6 aa     -1.12836        -1.10334        -1.82751    
guidesymopt> BEST orientation guidesym value     -21.69194024     for aa     0.6602059653       -0.6543739882        0.1992893242     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.1571526     RMS=    0.6449354527E-02
guidesymcheck> mean and sd:         0.3730447414        0.3312418851 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.5004991624        1.5004991624       -3.4412772719
      19        1.8382026250        1.8382026250       -3.4378350350
guidesymcheck> suggest replacing atom       19 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44912 E=     -118.3651507492 steps=   96 RMS= 0.63098E-02                               t=     2716.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44913 E=     -118.2031579261 steps=   97 RMS= 0.55547E-02                               t=     2716.6
guidesymcheck> mean and sd:         0.3713250035        0.3171271971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7242044717        2.5303335377       -2.8232208067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44914 E=    -119.004543955779     steps=  148 RMS= 0.64720E-02 Markov E=    -119.157152635270     t=     2716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44915 E=    -118.325156374990     steps=   68 RMS= 0.62150E-02 Markov E=    -119.157152635270     t=     2716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44916 E=    -118.198326106509     steps=  119 RMS= 0.74891E-02 Markov E=    -119.157152635270     t=     2716.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44917 E=    -119.119159202235     steps=  165 RMS= 0.74871E-02 Markov E=    -119.157152635270     t=     2716.9
guidesymopt> initial guidesym value for identity orientation=    -21.01160460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.68063060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13865937     iterations=    16 aa     0.637836       -0.528968        -2.74252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02819583     iterations=     8 aa    -0.114458        0.300807        0.738841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13629268     iterations=     6 aa    -0.462738E-01    -1.85249        0.370999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.52326847     iterations=    10 aa     0.815510         1.53228         1.58814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.25877838     iterations=     8 aa    -0.884346         2.62134        0.299933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.35764307     iterations=    16 aa     -1.02842        -1.33326        -2.32467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24826713     iterations=    22 aa    -0.949815         1.11146       -0.991291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.29918898     iterations=     8 aa     0.666899         1.00771        0.917213E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.60671244     iterations=     7 aa      1.66973         1.69425         1.38192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.42413279     iterations=     5 aa     0.302264        0.874374         2.42755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.60671244     iterations=    16 aa      2.06083       -0.220604E-01    0.491927    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.68063060     iterations=     7 aa      2.34525        -1.44275        -1.26673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21396556     iterations=    12 aa    -0.805544         1.26191       -0.672720E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22606269     iterations=    11 aa    -0.154456        0.732528         1.07639    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.68063060     iterations=     9 aa     -1.04705        0.323259        -2.18948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.42413279     iterations=     6 aa    -0.594058         2.73387       -0.988179    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.68063060     iterations=    15 aa     -1.03680        0.756765        -2.76214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.28158097     iterations=    16 aa     0.564405         1.45676        -1.93855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16997086     iterations=    13 aa     0.881809        0.227911E-01    0.696610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18404246     iterations=     9 aa    -0.649009        0.615973        0.855597    
guidesymopt> BEST orientation guidesym value     -21.68063060     for aa      2.345251792        -1.442751221        -1.266728499     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1191592     RMS=    0.7487051381E-02
guidesymcheck> mean and sd:         0.4589189078        0.4381382608 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.6740655731        2.6740655731       -3.1696713914
guidesymcheck> mean and sd:         0.4367916430        0.3716430810 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6156331402        2.2821093178       -3.5857125207
      19        1.7660557797        4.4401213528       -3.1696713914
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44918 E=     -118.5951263723 steps=   91 RMS= 0.75082E-02                               t=     2717.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44919 E=     -118.4325828747 steps=   90 RMS= 0.67362E-02                               t=     2717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44920 E=    -117.421242503417     steps=  121 RMS= 0.79312E-02 Markov E=    -119.119159202235     t=     2717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44921 E=    -119.103866128747     steps=  103 RMS= 0.67089E-02 Markov E=    -119.119159202235     t=     2717.2
guidesymopt> initial guidesym value for identity orientation=    -20.68888109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49337457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08234583     iterations=    17 aa    -0.256362        -2.70004        0.638292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87800591     iterations=     5 aa     -1.20963       -0.271389        -2.89993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.30169662     iterations=    11 aa    -0.692877         2.07866       -0.421680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92322138     iterations=    12 aa     -1.42517        0.635645       -0.129979    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.49337457     iterations=    16 aa     0.921285       -0.897424         2.61842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.27319364     iterations=    15 aa     0.266332         1.21282        0.703762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20058435     iterations=     7 aa    -0.619515       -0.138216        -2.30571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.32544565     iterations=     8 aa    -0.494443        0.838097        -1.29141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05880658     iterations=    10 aa      1.33104        0.350961        0.679120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15509517     iterations=    17 aa      1.69662        -1.30306        0.221655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76232582     iterations=    12 aa     -1.73948       -0.952005E-01     1.63129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07290637     iterations=     8 aa     -1.20102       -0.876019         1.30763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08234583     iterations=     8 aa     0.569804E-01    0.666106         1.77252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08861635     iterations=     8 aa      1.52701        -1.30811         1.10118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27280527     iterations=    13 aa      1.18091         1.34030         2.24152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.30169662     iterations=    19 aa     0.935106E-01     2.28191       -0.814781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25267116     iterations=     8 aa     -2.15741         1.29017        -1.37376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.32544565     iterations=    15 aa      1.82736        -1.32869       -0.309658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.32544565     iterations=    38 aa     0.262563         1.24466        -2.60795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25267116     iterations=    14 aa     -2.27296        0.363133        -1.03216    
guidesymopt> BEST orientation guidesym value     -21.49337457     for aa     -1.090072006        0.2108070724        -2.044944212     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.1038661     RMS=    0.6708923417E-02
guidesymcheck> mean and sd:         0.4558420547        0.3380643633 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5790039610        1.5790039610       -3.4670155939
guidesymcheck> mean and sd:         0.4750066758        0.4297793972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.6559423744        3.8817698774       -3.0944140683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44922 E=    -119.640704805431     steps=  145 RMS= 0.71653E-02 Markov E=    -119.103866128747     t=     2717.3
guidesymopt> initial guidesym value for identity orientation=    -20.82682446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04771231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05756430     iterations=    18 aa      1.63561         1.52207       -0.164206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63832857     iterations=    10 aa     0.286658        -1.67630         1.33770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91101397     iterations=     8 aa    -0.484875        -1.85897        0.234829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04771231     iterations=    13 aa     -1.80637       -0.214358E-01    0.710696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87989886     iterations=    10 aa     -1.05943       -0.210136       -0.470862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87598448     iterations=    13 aa      1.57813         1.51232        -1.25721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04306318     iterations=    16 aa     0.663303       -0.270564        -2.33558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81131400     iterations=    10 aa     0.536105         2.87128         1.37176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74674940     iterations=    21 aa     -2.77844       -0.122921         1.05871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04306318     iterations=    12 aa     -2.49188         1.51601       -0.818550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04771231     iterations=    14 aa     -1.75038       -0.907397         1.34482    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05756430     iterations=    11 aa     -1.06473        0.969878        -2.92832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80391893     iterations=     8 aa    -0.912421        0.842534E-01    -1.10085    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05756430     iterations=    17 aa     0.361359         2.25946        0.550490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84774417     iterations=     7 aa     0.533811        -2.86249        0.175893E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76815998     iterations=     9 aa    -0.208606        -1.98448        -1.27498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94557100     iterations=    13 aa     0.141064       -0.241053         2.80158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71507926     iterations=    10 aa      1.15146        0.658283         1.26109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80391893     iterations=     9 aa    -0.727009         2.59321         1.21516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04771231     iterations=    12 aa     -1.82203       -0.346549        0.957321    
guidesymopt> BEST orientation guidesym value     -21.05756430     for aa      1.635605811         1.522072658       -0.1642060212     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6407048     RMS=    0.7165263215E-02
guidesymcheck> mean and sd:         0.5112965604        0.4885251337 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        2.6110964982        2.6110964982       -3.7471783066
      25        3.0291402439        3.0291402439       -3.2286703982
guidesymcheck> suggest replacing atom       25 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44923 E=     -118.1786794446 steps=   57 RMS= 0.69544E-02                               t=     2717.4
guidesymcheck> suggest replacing atom        1 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44924 E=     -119.6406632147 steps=   72 RMS= 0.69190E-02                               t=     2717.4
guidesymcheck> mean and sd:         0.4944592172        0.3583626308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.9440876804        4.9732279243       -3.2341544735
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44925 E=    -119.400863966253     steps=   94 RMS= 0.54683E-02 Markov E=    -119.640704805431     t=     2717.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44926 E=    -119.640515730988     steps=   92 RMS= 0.69784E-02 Markov E=    -119.640704805431     t=     2717.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44927 E=    -119.379011200560     steps=  103 RMS= 0.70412E-02 Markov E=    -119.640515730988     t=     2717.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44928 E=    -117.128212927491     steps=  114 RMS= 0.69078E-02 Markov E=    -119.640515730988     t=     2717.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44929 E=    -119.401104354564     steps=  138 RMS= 0.78046E-02 Markov E=    -119.640515730988     t=     2717.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44930 E=    -119.640969018953     steps=   71 RMS= 0.74384E-02 Markov E=    -119.640515730988     t=     2717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44931 E=    -119.259295297682     steps=   81 RMS= 0.66148E-02 Markov E=    -119.640969018953     t=     2717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44932 E=    -120.177399217384     steps=   99 RMS= 0.44578E-02 Markov E=    -119.640969018953     t=     2717.9
guidesymopt> initial guidesym value for identity orientation=    -21.06523310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39403948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93302297     iterations=     9 aa     -1.68136        0.300516E-02   -0.206909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.34684636     iterations=    12 aa      1.17979       -0.320534        -1.86161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14969913     iterations=    12 aa    -0.588267         1.76322        -1.14688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.31679175     iterations=     8 aa      1.04522        -2.11177        0.523841E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39403948     iterations=    17 aa     -2.59197        0.382800       -0.604322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97556407     iterations=    13 aa    -0.377180E-01    -1.84545         1.79800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83944527     iterations=     9 aa    -0.688776         2.89295       -0.641712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.35533561     iterations=     8 aa    -0.102339         1.64593       -0.273000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.37682334     iterations=    11 aa     0.627374E-01     2.34175        0.675612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.31679175     iterations=    11 aa     0.744586        -2.23650       -0.825244E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04889212     iterations=    15 aa    -0.359272       -0.764495        -1.41328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14969913     iterations=     8 aa      1.48884        0.194463        0.959214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23780751     iterations=     7 aa     -1.99010       -0.594565        -1.82687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.34684636     iterations=    24 aa     0.824836        0.621284       -0.232842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26088275     iterations=    10 aa      1.18082         1.70410       -0.751786E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.34684636     iterations=     9 aa     0.959957        0.426402       -0.646001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16558706     iterations=    11 aa      1.24352         1.69080         1.39133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17170373     iterations=    12 aa      2.59196       -0.196669       -0.348345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15347777     iterations=    12 aa     0.131813        0.167966       -0.165227    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44785704     iterations=     9 aa      1.76874        -1.34807        0.214741    
guidesymopt> BEST orientation guidesym value     -21.44785704     for aa      1.768735204        -1.348073243        0.2147406655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1773992     RMS=    0.4457838322E-02
guidesymcheck> mean and sd:         0.4930041020        0.4492095150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.6289988089        2.6289988089       -3.6558754852
guidesymcheck> mean and sd:         0.4737154819        0.3627560941 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44933 E=    -119.452382258106     steps=  118 RMS= 0.63298E-02 Markov E=    -120.177399217384     t=     2718.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44934 E=    -120.229312133214     steps=   76 RMS= 0.53221E-02 Markov E=    -120.177399217384     t=     2718.0
guidesymopt> initial guidesym value for identity orientation=    -20.97031626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48241394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.14097272     iterations=    16 aa     -2.24133        0.418203        -1.53424    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.54949439     iterations=    10 aa     -1.04190       -0.198329         1.87276    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54949439     iterations=    11 aa     -1.02072       -0.838453         2.74005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12035272     iterations=    13 aa     -1.13858        0.623184        0.308966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15159277     iterations=    12 aa    -0.124256        -2.13740         2.20274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15159277     iterations=    14 aa     -1.47228        0.532583       -0.534268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.33270636     iterations=     6 aa    -0.649520        -2.11392        0.562426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.25501255     iterations=     6 aa      2.41767        0.879969       -0.116868E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.44018185     iterations=    14 aa     -2.58224       -0.538095E-01   -0.512902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15159277     iterations=     9 aa     -1.37181       -0.841885        0.880464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.48211548     iterations=     8 aa      1.72827         1.44964       -0.220599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.28288513     iterations=    10 aa      1.32174         1.57386         1.29941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.48211548     iterations=    12 aa     -1.08214        0.310852        -2.17092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04439152     iterations=     9 aa     -1.28894        -2.06609         1.52568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.48241394     iterations=     8 aa     -1.67115       -0.951715        -1.94110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.40031846     iterations=     7 aa     0.745727        0.526559         2.36424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04491933     iterations=     6 aa      1.08435         1.12457        0.173406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14097272     iterations=    15 aa      1.51953       -0.201182        -1.97947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27501621     iterations=     9 aa     0.451675        -1.10608       -0.330001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25427990     iterations=     8 aa      1.48750        0.651619         1.37034    
guidesymopt> BEST orientation guidesym value     -21.54949439     for aa     -1.041896562       -0.1983294694         1.872759445     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2293121     RMS=    0.5322101479E-02
guidesymcheck> mean and sd:         0.4411706609        0.3366186336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.7958648916        1.7958648916       -3.7004476236
guidesymcheck> mean and sd:         0.4415750602        0.3680825986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.2365725862        2.8069263019       -3.4918500534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44935 E=    -118.715312407390     steps=  140 RMS= 0.67696E-02 Markov E=    -120.229312133214     t=     2718.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44936 E=    -119.221999132483     steps=  114 RMS= 0.62918E-02 Markov E=    -120.229312133214     t=     2718.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44937 E=    -119.314580270041     steps=  111 RMS= 0.71035E-02 Markov E=    -120.229312133214     t=     2718.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44938 E=    -119.713766534998     steps=  184 RMS= 0.71967E-02 Markov E=    -120.229312133214     t=     2718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44939 E=    -118.777432302974     steps=  128 RMS= 0.76890E-02 Markov E=    -120.229312133214     t=     2718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44940 E=    -119.934208124329     steps=  115 RMS= 0.72339E-02 Markov E=    -120.229312133214     t=     2718.5
guidesymopt> initial guidesym value for identity orientation=    -20.76360629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82426709    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01016278     iterations=    14 aa      1.36902         1.25502        0.485744E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16145762     iterations=    10 aa     0.676146E-01   -0.955272         1.34544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81491909     iterations=    12 aa    -0.194628       -0.530711         1.66592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66452854     iterations=     8 aa     0.508689        0.925517       -0.624123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82544901     iterations=     7 aa     -1.33344        0.683600         1.40862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01569897     iterations=    12 aa     -1.92677         1.09168        0.401164    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.57614821     iterations=     8 aa    -0.182232        -2.40800       -0.866101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86002850     iterations=    15 aa     0.781161         2.36317        -1.62210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63605100     iterations=    10 aa    -0.306028        0.177617       -0.112210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92062147     iterations=    39 aa     0.141698        -1.49201       -0.231341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17670457     iterations=    10 aa     -1.24434        0.429009       -0.341960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01569897     iterations=    18 aa     -2.39371       -0.809167         1.21932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01569897     iterations=    16 aa     -2.31621        0.213930        0.847942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88953672     iterations=    35 aa     0.156018        -1.58933       -0.817531E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01569897     iterations=    19 aa      1.02357       -0.162934         1.31163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01569897     iterations=    12 aa     -2.15641        0.674881        0.631063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.22166566     iterations=    12 aa      2.89224        -1.47304         1.00621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15840447     iterations=    12 aa    -0.935282       -0.610961       -0.295937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92062147     iterations=     8 aa     -1.48181        0.978717         1.12007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82426709     iterations=    15 aa    -0.129721       -0.230184E-01   -0.322227    
guidesymopt> BEST orientation guidesym value     -21.57614821     for aa    -0.1822324539        -2.407998797       -0.8661010213     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9342081     RMS=    0.7233859883E-02
guidesymcheck> mean and sd:         0.3918153586        0.3561984906 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6844500921        1.6844500921       -3.0286320098
      25        1.9231748288        1.9231748288       -3.4414399652
guidesymcheck> suggest replacing atom       25 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44941 E=     -119.9855877280 steps=   94 RMS= 0.68411E-02                               t=     2718.6
guidesymcheck> suggest replacing atom        3 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44942 E=     -118.7314019778 steps=   51 RMS= 0.70418E-02                               t=     2718.7
guidesymcheck> mean and sd:         0.4121058693        0.3684349483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.9342081     to     -119.9855877    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44943 E=    -119.586639585057     steps=   80 RMS= 0.71718E-02 Markov E=    -119.985587728032     t=     2718.7
guidesymopt> initial guidesym value for identity orientation=    -20.81735513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97064282    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94612262     iterations=    26 aa    -0.716597        0.328470       -0.241815    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.64036546     iterations=    22 aa      2.21823       -0.673573        0.511609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23843446     iterations=    12 aa     0.747684E-01    -2.70157        0.727949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.49805122     iterations=    12 aa     -2.53485         1.50821         1.38928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15491533     iterations=    12 aa      1.09344         1.21484         2.72236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19708909     iterations=    12 aa      1.53185       -0.453136       -0.461443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09944135     iterations=    14 aa     0.594038         1.71639       -0.731109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.35708277     iterations=    11 aa     0.786708        0.558528       -0.348373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02078327     iterations=    12 aa     0.933760       -0.338725E-01     2.03523    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.64036546     iterations=    17 aa     0.445977        -2.30073       -0.615079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22301150     iterations=    10 aa      1.00766        -2.62462        0.562542    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.64036546     iterations=    13 aa    -0.379528        0.808921       -0.648426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20459940     iterations=     9 aa    -0.112702         2.25641         1.06743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20459940     iterations=    18 aa     0.592201        -1.27914         2.26236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15491533     iterations=    13 aa     0.561202       -0.939431       -0.503402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.49805122     iterations=     8 aa     0.202175       -0.984664         1.62630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09944135     iterations=     7 aa     -2.20090        0.155537         1.77461    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.33521211     iterations=     7 aa     0.993160         1.87653        0.778973E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97064282     iterations=    11 aa    -0.449622         3.09655       -0.200357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09944135     iterations=    22 aa     -2.14164        0.286025         1.70752    
guidesymopt> BEST orientation guidesym value     -21.64036546     for aa      2.218226939       -0.6735727971        0.5116094840     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9855877     RMS=    0.7171752451E-02
guidesymcheck> mean and sd:         0.4056472125        0.3271330344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5881606292        1.5881606292       -3.5833359093
guidesymcheck> mean and sd:         0.4226795785        0.3852841527 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5875348938        2.7665218695       -3.4036437608
       1        1.9615118555        3.5496724847       -3.5833359093
guidesymcheck> suggest replacing atom        1 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44944 E=     -118.4171522119 steps=   54 RMS= 0.78941E-02                               t=     2718.8
guidesymcheck> suggest replacing atom        2 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44945 E=     -119.0287023831 steps=   49 RMS= 0.67218E-02                               t=     2718.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44946 E=    -119.594564192666     steps=   67 RMS= 0.52570E-02 Markov E=    -119.985587728032     t=     2718.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44947 E=    -118.174342617321     steps=  154 RMS= 0.66078E-02 Markov E=    -119.985587728032     t=     2718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44948 E=    -119.987081944099     steps=  100 RMS= 0.58889E-02 Markov E=    -119.985587728032     t=     2719.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44949 E=    -119.785094181610     steps=   72 RMS= 0.59864E-02 Markov E=    -119.987081944099     t=     2719.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44950 E=    -119.985979862809     steps=   94 RMS= 0.72821E-02 Markov E=    -119.987081944099     t=     2719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44951 E=    -119.206415095616     steps=   63 RMS= 0.67236E-02 Markov E=    -119.985979862809     t=     2719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44952 E=    -117.676474807579     steps=  117 RMS= 0.61316E-02 Markov E=    -119.985979862809     t=     2719.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44953 E=    -119.684277527831     steps=  112 RMS= 0.48670E-02 Markov E=    -119.985979862809     t=     2719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44954 E=    -119.986636619300     steps=   93 RMS= 0.56942E-02 Markov E=    -119.985979862809     t=     2719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44955 E=    -118.794159900712     steps=  156 RMS= 0.73040E-02 Markov E=    -119.986636619300     t=     2719.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44956 E=    -119.817304684185     steps=  105 RMS= 0.75785E-02 Markov E=    -119.986636619300     t=     2719.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44957 E=    -119.406595722660     steps=  147 RMS= 0.52790E-02 Markov E=    -119.986636619300     t=     2719.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44958 E=    -119.482243723312     steps=   86 RMS= 0.67407E-02 Markov E=    -119.986636619300     t=     2719.6
guidesymopt> initial guidesym value for identity orientation=    -21.06991388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21113851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06032987     iterations=    14 aa     0.290184       -0.255986         2.10873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.18972201     iterations=     7 aa     0.997093       -0.102100        -2.19711    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85480453     iterations=    12 aa    -0.276015        -1.79809        -1.86104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11559477     iterations=    10 aa      1.40298        0.900172        0.680599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95549623     iterations=     6 aa    -0.700110        0.286662        -1.34793    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43736931     iterations=    15 aa    -0.974269        0.105186         1.26740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.26374451     iterations=    11 aa     -2.23425        0.622470        0.565559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90499133     iterations=     8 aa     -1.37567        -2.19180        0.701643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16979648     iterations=    11 aa      1.39036        -1.06522         2.79538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03916866     iterations=    16 aa     0.597969        -1.74503        0.628171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12751986     iterations=     7 aa     -1.89994        0.786890         1.39910    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.43736931     iterations=    16 aa      2.39418        0.151847        0.885368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20790275     iterations=     9 aa     0.427541         2.33482        -1.19022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95549623     iterations=     7 aa     0.450173         2.64830        0.864325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16979648     iterations=    12 aa    -0.502900        -1.01136        0.508980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06032987     iterations=     9 aa    -0.369566       -0.111975        -2.09801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97000223     iterations=    21 aa      1.21046        -1.26909        -1.01024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.36234830     iterations=     7 aa     0.456572        0.914295        0.603386    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97000223     iterations=     8 aa     0.454284         2.19567         2.06542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05984717     iterations=     7 aa     -1.31075       -0.289542        0.849522    
guidesymopt> BEST orientation guidesym value     -21.43736931     for aa      2.394179666        0.1518467421        0.8853683078     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4822437     RMS=    0.6740735981E-02
guidesymcheck> mean and sd:         0.4525167992        0.3452858173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8345217306        1.8345217306       -3.6542028755
guidesymcheck> mean and sd:         0.4334742373        0.3108986664 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44959 E=    -119.196234065212     steps=  100 RMS= 0.59174E-02 Markov E=    -119.482243723312     t=     2719.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44960 E=    -117.888186646180     steps=   87 RMS= 0.69571E-02 Markov E=    -119.482243723312     t=     2719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44961 E=    -119.410398734381     steps=  175 RMS= 0.76483E-02 Markov E=    -119.482243723312     t=     2719.9
guidesymopt> initial guidesym value for identity orientation=    -21.02719732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26534071    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.59456913     iterations=     8 aa      1.96348        -1.07721        0.287097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17473239     iterations=    15 aa    -0.561917         1.64705        -1.70581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.36469320     iterations=    10 aa     0.725104E-01    -1.61973       -0.241718E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.36469320     iterations=     7 aa     -1.89332        0.398117         1.96252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90179392     iterations=     8 aa    -0.108100       -0.750842        -1.01355    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59456913     iterations=     7 aa     -1.03190       -0.120159         1.62174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99977481     iterations=    19 aa     0.199516        -3.23038       -0.362499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22670903     iterations=    16 aa    -0.455368         2.11505       -0.618464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16066293     iterations=    10 aa      1.23086       -0.263251        0.594893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.48312555     iterations=     7 aa     0.362001         1.01373        0.812743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78431909     iterations=     7 aa    -0.712640        -1.57005        0.966509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04899074     iterations=     7 aa     -1.25233        0.996661         2.12119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.36469320     iterations=    10 aa      1.02797        -1.35290        0.897873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04630707     iterations=     8 aa      1.08263         1.99239         1.14214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21952583     iterations=     8 aa     0.652953        0.607138        0.347744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.32637511     iterations=    23 aa     0.965259        -1.38768         2.64605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99977481     iterations=    10 aa     0.674922E-01   -0.321281         2.46011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21952583     iterations=    18 aa    -0.682809E-01    -2.47283        0.975951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.36469320     iterations=    11 aa     0.571825        -1.53760        0.454389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89997742     iterations=     5 aa     0.543823       -0.195282        -2.39632    
guidesymopt> BEST orientation guidesym value     -21.59456913     for aa      1.963476146        -1.077207833        0.2870971561     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4103987     RMS=    0.7648272855E-02
guidesymcheck> mean and sd:         0.4355451649        0.3391093211 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334122656        0.3437619504 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6602653886        2.7717496889       -3.5060535963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44962 E=    -119.319338844216     steps=  100 RMS= 0.72918E-02 Markov E=    -119.410398734381     t=     2720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44963 E=    -118.967836104348     steps=   98 RMS= 0.79584E-02 Markov E=    -119.410398734381     t=     2720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44964 E=    -118.538949160692     steps=  113 RMS= 0.55310E-02 Markov E=    -119.410398734381     t=     2720.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44965 E=    -119.373778702926     steps=  115 RMS= 0.77705E-02 Markov E=    -119.410398734381     t=     2720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44966 E=    -118.398267856595     steps=  115 RMS= 0.66568E-02 Markov E=    -119.410398734381     t=     2720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44967 E=    -119.410232868216     steps=   73 RMS= 0.79177E-02 Markov E=    -119.410398734381     t=     2720.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44968 E=    -119.001178262859     steps=   76 RMS= 0.65698E-02 Markov E=    -119.410232868216     t=     2720.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44969 E=    -119.697031127763     steps=  120 RMS= 0.75255E-02 Markov E=    -119.410232868216     t=     2720.4
guidesymopt> initial guidesym value for identity orientation=    -20.80081812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06459305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01952922     iterations=     8 aa      1.60837        0.834984        -1.77192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06471485     iterations=    11 aa     0.438694        -1.33005         2.09744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79586765     iterations=    14 aa      1.73669        -1.46066         1.32404    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12435163     iterations=    23 aa     -1.11607         1.14971        -3.05993    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27263150     iterations=    11 aa    -0.164321        0.975589        -1.21136    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27263150     iterations=    13 aa      2.12880       -0.745381        0.449161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21644384     iterations=    16 aa      1.04582        0.658138         2.69892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98901435     iterations=     9 aa    -0.243848E-01     2.97291       -0.434095    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34108960     iterations=    20 aa     -1.97710       -0.819040       -0.479091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06471485     iterations=    11 aa     -1.81468         2.01265         1.68684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21644384     iterations=    23 aa     0.355735       -0.785825       -0.434840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21644384     iterations=    18 aa      1.00649        0.948697         3.01992    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34108960     iterations=    11 aa     -1.29555        -1.66004        0.135793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98901435     iterations=    15 aa     0.287492       -0.141792       -0.454092E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12984949     iterations=     9 aa     -1.96950        0.165055        0.633281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.27263150     iterations=    19 aa      2.11118         1.68114         1.32881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12435163     iterations=     7 aa      2.39734        0.307304E-02    -1.00193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79872810     iterations=     8 aa     -1.75230         1.83248       -0.910114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11366146     iterations=     9 aa     -1.93196         2.15420        -1.04106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.27263150     iterations=     8 aa    -0.949706        0.192573         1.01402    
guidesymopt> BEST orientation guidesym value     -21.34108960     for aa     -1.295550593        -1.660042395        0.1357932259     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6970311     RMS=    0.7525457792E-02
guidesymcheck> mean and sd:         0.4456117085        0.3254537293 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4560314104        0.3553921342 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44970 E=    -119.252071572194     steps=   65 RMS= 0.68866E-02 Markov E=    -119.697031127763     t=     2720.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44971 E=    -119.731095446980     steps=   66 RMS= 0.75451E-02 Markov E=    -119.697031127763     t=     2720.5
guidesymopt> initial guidesym value for identity orientation=    -20.79042150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19147466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81301037     iterations=    14 aa    -0.930596        -1.59281         1.53818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80073401     iterations=     9 aa     0.460497E-01   -0.643406         1.68016    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33267460     iterations=     8 aa    -0.553955        0.789883       -0.416374    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33267460     iterations=    18 aa     -1.06011       -0.865024E-01     1.49177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77583380     iterations=     7 aa    -0.239360        0.748545        -2.11203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96039956     iterations=    11 aa     0.533423        -1.26861        0.480076    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.33267460     iterations=    11 aa    -0.774673        0.564803        0.190751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20730014     iterations=     6 aa    -0.536929         2.22965       -0.432051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84617237     iterations=    12 aa     0.482557        -1.75511       -0.708376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09721696     iterations=    14 aa     0.569274       -0.895815       -0.656215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20730014     iterations=    13 aa     0.381771       -0.805069       -0.377581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20730014     iterations=    13 aa      2.10744         1.82395        -1.31802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98780600     iterations=     6 aa    -0.102074       -0.293124        -2.94598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19147466     iterations=    11 aa     0.577697         2.06867        0.815138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92972863     iterations=    15 aa      1.63149        0.640568       -0.460669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09154655     iterations=    14 aa      1.89465        -2.35344        -1.54690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68866250     iterations=     5 aa     -2.06172       -0.285384         1.77314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98882895     iterations=    15 aa     -2.69474        0.104465        0.873900    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33267460     iterations=    18 aa     -1.07240       -0.620428         2.27222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86902599     iterations=    11 aa     0.346826E-01    -1.65775       -0.201003E-01
guidesymopt> BEST orientation guidesym value     -21.33267460     for aa    -0.7746734575        0.5648032928        0.1907505651     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7310954     RMS=    0.7545136545E-02
guidesymcheck> mean and sd:         0.4670809916        0.3843197831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9753952775        1.9753952775       -3.2316691827
guidesymcheck> mean and sd:         0.4681367821        0.3546501856 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44972 E=    -118.696593483703     steps=   73 RMS= 0.72009E-02 Markov E=    -119.731095446980     t=     2720.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44973 E=    -119.047562390389     steps=   81 RMS= 0.71813E-02 Markov E=    -119.731095446980     t=     2720.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44974 E=    -118.333704675404     steps=   92 RMS= 0.65512E-02 Markov E=    -119.731095446980     t=     2720.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44975 E=    -119.403490739822     steps=   61 RMS= 0.66971E-02 Markov E=    -119.731095446980     t=     2720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44976 E=    -118.407017864977     steps=  104 RMS= 0.74041E-02 Markov E=    -119.731095446980     t=     2720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44977 E=    -118.442148176967     steps=   62 RMS= 0.71074E-02 Markov E=    -119.731095446980     t=     2720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44978 E=    -118.690660422247     steps=  111 RMS= 0.78162E-02 Markov E=    -119.731095446980     t=     2720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44979 E=    -120.027045515125     steps=  160 RMS= 0.78811E-02 Markov E=    -119.731095446980     t=     2721.0
guidesymopt> initial guidesym value for identity orientation=    -20.09367502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90714318    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50881341     iterations=     9 aa      1.12604        0.116609        -2.35277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79011809     iterations=    11 aa     -2.25187       -0.828885       -0.395042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60772333     iterations=     6 aa     0.785216        -1.11445         2.32688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80650077     iterations=    11 aa    -0.130554        -2.39495        -1.01118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24555048     iterations=    11 aa     0.449440E-01    -1.81763        0.224208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16374798     iterations=    16 aa    -0.524514        -1.74397        -1.93777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26410000     iterations=     9 aa    -0.650337        -1.54308        0.786695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35582489     iterations=    13 aa     -1.42020         1.49476        0.858738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80650077     iterations=    11 aa      1.56719        -1.52868       -0.113857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60772333     iterations=    19 aa     0.389256E-02     2.22424        0.811080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35582489     iterations=     8 aa     -2.16373        0.735083         1.40426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26410000     iterations=    12 aa    -0.463364        -1.64323        0.971751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60772333     iterations=    31 aa      2.20073        0.351196       -0.825065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45427424     iterations=     5 aa    -0.769478         1.57423       -0.210654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21899892     iterations=     7 aa     0.270100        -1.63354        -2.24391    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25909299     iterations=     8 aa     0.672666         1.78132         1.42841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41015686     iterations=     9 aa     -2.86877        0.645147        0.512731E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35582489     iterations=    11 aa      1.40302       -0.435212         2.01598    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32841001     iterations=     9 aa     -1.01182        -1.69751        0.743603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69756784     iterations=    12 aa    -0.228287        -1.20079        -1.91936    
guidesymopt> BEST orientation guidesym value     -20.90714318     for aa      2.158191827        -1.864435462         1.543493608     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0270455     RMS=    0.7881063455E-02
guidesymcheck> mean and sd:         0.4886257037        0.3544707642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6149863402        1.6149863402       -3.6620678830
guidesymcheck> mean and sd:         0.4877965350        0.3498758388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5442142364        2.1152615401       -3.7516080168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44980 E=    -119.411656825647     steps=   97 RMS= 0.63115E-02 Markov E=    -120.027045515125     t=     2721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44981 E=    -119.502365092035     steps=  124 RMS= 0.64296E-02 Markov E=    -120.027045515125     t=     2721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44982 E=    -119.632787995475     steps=  129 RMS= 0.67392E-02 Markov E=    -120.027045515125     t=     2721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44983 E=    -119.636273116520     steps=   87 RMS= 0.60959E-02 Markov E=    -120.027045515125     t=     2721.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44984 E=    -119.918821734675     steps=  108 RMS= 0.63381E-02 Markov E=    -120.027045515125     t=     2721.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44985 E=    -120.060193595164     steps=   77 RMS= 0.71522E-02 Markov E=    -120.027045515125     t=     2721.4
guidesymopt> initial guidesym value for identity orientation=    -20.30341480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08483635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97128335     iterations=    18 aa     -2.25003        -1.85695        -1.47790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46301380     iterations=     8 aa      1.76087        0.993026       -0.954186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50698272     iterations=     9 aa     0.675807E-01     1.88098        0.105909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43456065     iterations=    12 aa      1.32560        -1.32982        -1.40546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49934503     iterations=     9 aa    -0.657992        -1.79596       -0.537771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52931548     iterations=    12 aa    -0.822237         1.49356        0.661791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05370945     iterations=    16 aa     -2.05741        -1.28411         1.34547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72240756     iterations=    16 aa      2.18606       -0.931653        -2.64402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02972988     iterations=     9 aa     0.384356        0.911945        0.732319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73086584     iterations=    18 aa      1.43809        -1.89829        0.755223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05370945     iterations=    10 aa      1.15822        0.638668         2.03197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72240756     iterations=    11 aa     -1.10066        -1.40057       -0.789552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49242402     iterations=     7 aa     -1.66154        -1.20155       -0.653882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80711722     iterations=     8 aa     -1.12068       -0.542166        0.905134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80711722     iterations=     8 aa     -1.18485        0.166684       -0.127226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63248582     iterations=    13 aa    -0.407278        0.220380        0.605806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65579570     iterations=    18 aa     0.977388E-01     1.05393         2.44191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60190675     iterations=    12 aa     0.533349        -3.03325       -0.262541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80814938     iterations=    15 aa    -0.455007       -0.910204        0.502220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63066140     iterations=     8 aa      1.94001         1.36810        -1.91474    
guidesymopt> BEST orientation guidesym value     -21.08483635     for aa     -2.499155415        0.9331810232       -0.9590085585     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0601936     RMS=    0.7152219929E-02
guidesymcheck> mean and sd:         0.4516499753        0.3236774240 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5033428605        0.4485727837 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8782038606        2.3283778128       -3.4007701729
      50        2.4167893964        3.0001392166       -3.2646647931
guidesymcheck> suggest replacing atom       50 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44986 E=     -119.5108036462 steps=   54 RMS= 0.71682E-02                               t=     2721.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      44987 E=     -119.2019740293 steps=  116 RMS= 0.66830E-02                               t=     2721.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44988 E=    -119.252927919979     steps=  115 RMS= 0.75345E-02 Markov E=    -120.060193595164     t=     2721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44989 E=    -117.996479936495     steps=  131 RMS= 0.70690E-02 Markov E=    -120.060193595164     t=     2721.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44990 E=    -118.338483602160     steps=  140 RMS= 0.72541E-02 Markov E=    -120.060193595164     t=     2721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44991 E=    -119.202607677292     steps=  150 RMS= 0.70597E-02 Markov E=    -120.060193595164     t=     2721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44992 E=    -120.050499474186     steps=   59 RMS= 0.79986E-02 Markov E=    -120.060193595164     t=     2721.9
guidesymopt> initial guidesym value for identity orientation=    -20.32226946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07186039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72743284     iterations=    14 aa     -1.22809        0.125427        -1.72613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68018312     iterations=     8 aa      1.76154        -1.69723        0.894480    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07799012     iterations=    19 aa     -1.69396        -2.20460         1.56027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68018312     iterations=    14 aa    -0.150207        0.873088        0.489160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66531275     iterations=     8 aa     -1.43810        -1.09477        0.761630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96276170     iterations=    14 aa     -1.26770        -2.20561        -1.02734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72743284     iterations=    15 aa     0.230945        -1.18574         1.60070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51538988     iterations=    10 aa     0.906452       -0.590780         1.23548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96276170     iterations=    11 aa    -0.246234        -2.36496       -0.667679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68188014     iterations=    13 aa    -0.699458       -0.799220        -2.75842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68018312     iterations=     7 aa     -2.81371        0.158518        -1.31969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96276170     iterations=     8 aa     -1.07918       -0.234084         2.26848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70964736     iterations=    12 aa      1.47962        -1.27148         1.41131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92599917     iterations=    11 aa     -1.09166       -0.453657         2.08162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69073430     iterations=    12 aa     0.720475       -0.460727        -1.37908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72743284     iterations=    13 aa     -1.17943         1.18834        -2.83033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66531275     iterations=    13 aa      1.19005        0.817818        0.788883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07186039     iterations=    10 aa     0.577063        0.488313       -0.159057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60358105     iterations=    15 aa     0.239823        0.801673        -3.30423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56355789     iterations=     7 aa    -0.583672        -1.15734       -0.599677    
guidesymopt> BEST orientation guidesym value     -21.07799012     for aa     -1.693962221        -2.204598245         1.560274803     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0504995     RMS=    0.7998586159E-02
guidesymcheck> mean and sd:         0.4652391994        0.3648742010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5657059739        1.5657059739       -3.4118558982
guidesymcheck> mean and sd:         0.4545076456        0.3427904670 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44993 E=    -120.051393820280     steps=   65 RMS= 0.74076E-02 Markov E=    -120.050499474186     t=     2722.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44994 E=    -118.654580520358     steps=  101 RMS= 0.62442E-02 Markov E=    -120.051393820280     t=     2722.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44995 E=    -119.544842172459     steps=   61 RMS= 0.77099E-02 Markov E=    -120.051393820280     t=     2722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44996 E=    -119.361587816934     steps=  108 RMS= 0.52132E-02 Markov E=    -120.051393820280     t=     2722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44997 E=    -119.622097168499     steps=   73 RMS= 0.78158E-02 Markov E=    -120.051393820280     t=     2722.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44998 E=    -119.930304109538     steps=   65 RMS= 0.76054E-02 Markov E=    -120.051393820280     t=     2722.2
guidesymopt> initial guidesym value for identity orientation=    -20.26293592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10146364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69513383     iterations=    12 aa     -2.31604       -0.395914         2.58024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38931964     iterations=    10 aa    -0.693212         1.90941         1.96531    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41651717     iterations=    10 aa     0.196940       -0.119294         1.54954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96130950     iterations=    12 aa      2.18947        0.549848       -0.629605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87268070     iterations=     7 aa      1.00686        -2.05633        0.500961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87268070     iterations=     9 aa      2.50444       -0.783497         1.21681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50636520     iterations=     8 aa    -0.760024        -1.25047       -0.938088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64737862     iterations=    23 aa     0.683138         1.88592       -0.526192    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69513383     iterations=    13 aa     -1.41907        0.936505         1.66635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53036019     iterations=     9 aa     -1.35338         2.15142        0.812191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98955196     iterations=    12 aa    -0.578129        0.718817       -0.153384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64737862     iterations=    11 aa     -1.47504       -0.462513        -2.25414    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10146364     iterations=    12 aa     0.791771       -0.740731        -2.70147    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15170914     iterations=     7 aa      1.18428        0.485234         1.81608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50636520     iterations=    11 aa     -1.34705       -0.897551        -1.62786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14046644     iterations=     9 aa    -0.477900        -2.18513        0.628097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55653751     iterations=     7 aa    -0.332061        0.426851        0.824208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96130950     iterations=     9 aa     0.901711         2.01745        0.379343    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15170914     iterations=     9 aa     0.347532        -1.09920        -1.12299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98397491     iterations=    17 aa    -0.170252        -2.36081       -0.685235    
guidesymopt> BEST orientation guidesym value     -21.15170914     for aa     0.3475322541        -1.099200646        -1.122990417     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9303041     RMS=    0.7605357845E-02
guidesymcheck> mean and sd:         0.4759446229        0.4128943848 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9794048893        1.9794048893       -3.7129755022
guidesymcheck> mean and sd:         0.5066240262        0.4801687779 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.4148064471        3.6094492983       -2.9082654843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      44999 E=    -119.482054851453     steps=   94 RMS= 0.57137E-02 Markov E=    -119.930304109538     t=     2722.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45000 E=    -120.052239772716     steps=  116 RMS= 0.64174E-02 Markov E=    -119.930304109538     t=     2722.4
guidesymopt> initial guidesym value for identity orientation=    -20.25739241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58336189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44815763     iterations=    14 aa    -0.400524E-01    0.366688        0.789305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20647379     iterations=    10 aa      1.96524       -0.997905         1.04091    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11172743     iterations=    13 aa      1.42892         2.21171        -1.47376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57741042     iterations=    15 aa     0.889080         1.31215         1.51703    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57741042     iterations=    11 aa      1.25091       -0.771387       -0.981767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44577195     iterations=    12 aa     0.154133       -0.348909        -2.51339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40077104     iterations=    14 aa      2.07339       -0.473191        -2.24600    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44096136     iterations=     8 aa    -0.154551        0.877832        0.517706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59311127     iterations=     6 aa     0.817430         1.89702        0.348464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58336189     iterations=    13 aa     -1.26396        0.482930        -1.94523    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11172743     iterations=    15 aa     0.901057         2.32072        -1.32891    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11172743     iterations=    13 aa    -0.592596         2.11547       -0.697379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44577195     iterations=    10 aa     -1.73015         2.42450       -0.377221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58336189     iterations=    13 aa      1.20136        -1.20057         2.72243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57741042     iterations=     5 aa     -1.73370        0.263569       -0.282904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42778016     iterations=    10 aa    -0.409750       -0.593403        -2.00157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54616288     iterations=    10 aa     -1.24986        0.341832       -0.427289    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13347409     iterations=     8 aa     -1.95203         1.89573        -1.49830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57741042     iterations=     8 aa    -0.407121        -2.16848         1.80364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27796316     iterations=     9 aa     -1.11453        -1.58235         2.28135    
guidesymopt> BEST orientation guidesym value     -21.13347409     for aa     -1.952029981         1.895730772        -1.498303024     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0522398     RMS=    0.6417377169E-02
guidesymcheck> mean and sd:         0.4209092474        0.3456758890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8392398923        1.8392398923       -3.1322240169
guidesymcheck> mean and sd:         0.4601426421        0.4021530639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7572619561        3.5965018484       -3.1322240169
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45001 E=    -119.945156500419     steps=   73 RMS= 0.70986E-02 Markov E=    -120.052239772716     t=     2722.4
guidesymopt> initial guidesym value for identity orientation=    -20.27754856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23112708    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24884739     iterations=    10 aa    -0.748006        -1.26737        -2.47600    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74322122     iterations=     8 aa      1.35312       -0.583400        -1.00111    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95970156     iterations=    17 aa      1.85680        0.765527        -1.83139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63907932     iterations=    19 aa      2.26479       -0.375819        -1.40506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55613992     iterations=     9 aa     0.377491        0.319300       -0.714751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76096011     iterations=    13 aa     0.987897         2.16217        0.290894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46648280     iterations=    17 aa     0.590037         1.51958        0.903194E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75555009     iterations=    17 aa     -1.12862        0.539932        -2.31653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44107406     iterations=    13 aa     0.228726        -1.66943        -2.49093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.23112708     iterations=    11 aa      1.13033       -0.413116        -2.06532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69151441     iterations=    21 aa     -1.69998         1.72280       -0.261872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95970156     iterations=    13 aa     0.753980        -1.37136        0.667472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59548722     iterations=    16 aa     -1.39484       -0.416643E-01   -0.209354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54252198     iterations=    10 aa     0.243375         1.38485        -2.39745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76096011     iterations=     9 aa    -0.862663       -0.556588E-01    -1.46710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63907932     iterations=     7 aa     -1.47391        0.716657        -2.43332    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24884739     iterations=     9 aa     -2.13993        -1.10370         1.29756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95970156     iterations=    14 aa     0.172723E-01    -1.52799       -0.113045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46648280     iterations=    15 aa     -1.87581        0.198839        -1.89637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49196355     iterations=     6 aa     0.959842        -2.84026       -0.128383    
guidesymopt> BEST orientation guidesym value     -21.24884739     for aa     -2.139927003        -1.103703224         1.297561583     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9451565     RMS=    0.7098609333E-02
guidesymcheck> mean and sd:         0.4141950301        0.3421810348 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.5004400937        1.5004400937       -3.6350037191
      50        1.8306690921        1.8306690921       -3.1456226088
guidesymcheck> suggest replacing atom       50 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45002 E=     -119.7563118281 steps=   95 RMS= 0.77045E-02                               t=     2722.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45003 E=     -119.3130791385 steps=  103 RMS= 0.75553E-02                               t=     2722.6
guidesymcheck> mean and sd:         0.4030776762        0.3488915653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0789173589        3.0608745021       -3.1551621816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45004 E=    -118.995084144072     steps=  217 RMS= 0.73191E-02 Markov E=    -119.945156500419     t=     2722.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45005 E=    -119.944632382424     steps=   72 RMS= 0.64891E-02 Markov E=    -119.945156500419     t=     2722.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45006 E=    -118.953147974762     steps=   66 RMS= 0.68608E-02 Markov E=    -119.944632382424     t=     2722.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45007 E=    -120.460451525054     steps=  109 RMS= 0.74785E-02 Markov E=    -119.944632382424     t=     2722.9
guidesymopt> initial guidesym value for identity orientation=    -20.59026625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25997335    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25997335     iterations=    24 aa      1.11722       -0.299389        -1.73525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.22926826     iterations=    18 aa     -1.10590        -1.23659         2.98825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15483920     iterations=    10 aa      2.23007        -1.32530        -1.23206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84595513     iterations=     7 aa     -1.03513        0.990503       -0.747550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15483920     iterations=    18 aa      2.28715        -1.11528        -1.17290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86713161     iterations=     6 aa     0.745060        0.325541        0.532216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15483920     iterations=    21 aa    -0.662448         2.41537         1.11758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94465021     iterations=    11 aa    -0.464590        -1.17525        0.599983E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.22926826     iterations=    25 aa      1.12574        -1.82280       -0.152494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86635933     iterations=     8 aa      1.56725         1.06501        -1.45647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80351702     iterations=    12 aa    -0.707295         1.18572        0.295374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75613390     iterations=     5 aa    -0.510777        -1.47809        0.183731    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36990869     iterations=    17 aa     -2.09705        -1.71054         1.51879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51242473     iterations=    10 aa     0.468010       -0.547228         1.78674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.25997335     iterations=     9 aa    -0.151110         1.16296         1.81095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84595513     iterations=     7 aa     0.904751E-02     1.76108        -2.01038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94465021     iterations=    16 aa      2.31512       -0.553404        -1.71489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73892246     iterations=    13 aa     0.158609       -0.851465E-01     2.94985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.22926826     iterations=    22 aa     0.799616         1.06877        -2.36181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86761847     iterations=    10 aa      1.98437       -0.225704         2.43995    
guidesymopt> BEST orientation guidesym value     -21.36990869     for aa     -2.097049626        -1.710537291         1.518791196     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4604515     RMS=    0.7478517868E-02
guidesymcheck> mean and sd:         0.4457436471        0.3312858628 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8188577898        1.8188577898       -3.2355508932
guidesymcheck> mean and sd:         0.4375654497        0.3383328991 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5459175070        1.6403557837       -3.7740204162
      45        1.8237676215        2.9394583105       -3.9109611892
guidesymcheck> suggest replacing atom       45 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45008 E=     -120.4605616226 steps=   72 RMS= 0.78928E-02                               t=     2722.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45009 E=     -119.0366967086 steps=   62 RMS= 0.70534E-02                               t=     2723.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45010 E=    -119.966171319722     steps=  156 RMS= 0.71159E-02 Markov E=    -120.460451525054     t=     2723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45011 E=    -120.326059291886     steps=   86 RMS= 0.79292E-02 Markov E=    -120.460451525054     t=     2723.1
guidesymopt> initial guidesym value for identity orientation=    -20.63128061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10201987    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94627541     iterations=    10 aa    -0.377281        0.594958        0.111953    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98112391     iterations=    17 aa      1.01168         1.92738        0.340850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98112391     iterations=    25 aa      2.13306        0.605709       -0.585397    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31561390     iterations=    13 aa     0.746571         2.25914        -1.15629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50392230     iterations=     8 aa    -0.495805        0.557867        -2.63093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56837849     iterations=    17 aa     -2.51653         1.20129        0.213192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85290229     iterations=     9 aa     -1.04778         1.75513        -1.34016    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31561390     iterations=    10 aa     0.922576       -0.488702        0.650044    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75942562     iterations=     7 aa    -0.110260        0.573165E-01    -2.37263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59210395     iterations=     8 aa    -0.696209        0.779378         1.41901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78834340     iterations=    12 aa     0.540538         1.30540         1.33241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52167654     iterations=    10 aa     0.208439       -0.450923       -0.925552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46665692     iterations=     8 aa      2.10585         1.42953        -1.14008    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31561390     iterations=     7 aa     -2.31621       -0.826978         1.28112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57191697     iterations=    10 aa      1.71758        0.725713        -2.35432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85290229     iterations=     9 aa    -0.521602         2.16776        -1.68394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91291794     iterations=    10 aa      2.30366       -0.188102        0.832534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68418270     iterations=     6 aa     -1.28781         2.34552        -1.15789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87385117     iterations=    10 aa    -0.709018        0.329449        0.287693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75942562     iterations=    11 aa     0.993018E-01   -0.115756         3.13980    
guidesymopt> BEST orientation guidesym value     -21.31561390     for aa     -2.316206535       -0.8269776342         1.281120819     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3260593     RMS=    0.7929217021E-02
guidesymcheck> mean and sd:         0.4121920645        0.3177591153 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5062092848        1.5062092848       -3.3714831577
guidesymcheck> mean and sd:         0.4125811419        0.3437876146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9608633779        3.0838281867       -3.8849412553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45012 E=    -119.600572082543     steps=   77 RMS= 0.69856E-02 Markov E=    -120.326059291886     t=     2723.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45013 E=    -120.613330380277     steps=  125 RMS= 0.58916E-02 Markov E=    -120.326059291886     t=     2723.2
guidesymopt> initial guidesym value for identity orientation=    -20.84815489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06033187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57345473     iterations=    15 aa     -1.57543        -1.59225         1.86537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99891193     iterations=     9 aa    -0.137342        0.811657        -1.52363    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99891193     iterations=    11 aa    -0.695181        0.273533        0.431171    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05851009     iterations=    18 aa    -0.964272        0.310042         1.02501    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15802207     iterations=    10 aa    -0.816918        -1.14442        -2.35004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06033187     iterations=    11 aa      1.01397        -1.24167        -2.64192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96281005     iterations=    24 aa     -2.97798         1.15852       -0.107506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59360130     iterations=    10 aa    -0.991759       -0.287221       -0.430256    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15802207     iterations=    20 aa     0.851826         2.21316        -1.22032    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15802207     iterations=     8 aa     -1.41139         1.53806        0.307844E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67168012     iterations=    12 aa     -2.10835        0.364611         1.93339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05851009     iterations=     8 aa      2.23605       -0.448433        0.742618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82966493     iterations=    17 aa    -0.816251E-01   -0.741558        -1.78709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06033187     iterations=    13 aa     0.106281         1.20846         1.47370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56226457     iterations=    13 aa      1.95340       -0.258559        0.663392    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15802207     iterations=    12 aa     0.407677       -0.991199       -0.591332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06033187     iterations=    13 aa     0.584456        0.946777        0.651359    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58239524     iterations=    17 aa     -1.84789       -0.618455         2.08461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99891193     iterations=    15 aa    -0.320457        0.708318        -1.03762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05851009     iterations=    31 aa    -0.544861        0.797693       -0.188287    
guidesymopt> BEST orientation guidesym value     -21.15802207     for aa     -1.411394962         1.538055203        0.3078439721E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6133304     RMS=    0.5891608784E-02
guidesymcheck> mean and sd:         0.4507722117        0.2665021669 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3683738461        1.3683738461       -2.7454438219
guidesymcheck> mean and sd:         0.4583641019        0.2931400378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4500039483        2.2343530237       -3.8415887167
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45014 E=    -120.430764782627     steps=  102 RMS= 0.47548E-02 Markov E=    -120.613330380277     t=     2723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45015 E=    -119.525484605430     steps=   96 RMS= 0.75422E-02 Markov E=    -120.613330380277     t=     2723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45016 E=    -119.345273616837     steps=   81 RMS= 0.59031E-02 Markov E=    -120.613330380277     t=     2723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45017 E=    -120.776737240288     steps=   83 RMS= 0.61485E-02 Markov E=    -120.613330380277     t=     2723.5
guidesymopt> initial guidesym value for identity orientation=    -20.58779528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69129863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55089906     iterations=     9 aa     0.271199       -0.723553E-01     2.03897    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76335399     iterations=     8 aa     -1.43933        -1.31245         1.12642    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69129863     iterations=     7 aa     0.393414E-01    0.676388E-01    -1.38813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46857223     iterations=    13 aa    -0.144611        0.361641        -2.76165    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14488571     iterations=    12 aa      1.08034       -0.497297        -1.80215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83246156     iterations=    10 aa    -0.234098       -0.945995        0.892089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52170557     iterations=    12 aa     0.886139        -1.13164       -0.547448    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19672569     iterations=    16 aa    -0.173591E-01     2.26468       -0.808328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76335399     iterations=    15 aa      1.35009        0.406268E-01    0.167753    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19672569     iterations=    16 aa    -0.170464        -1.11153        -1.58954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92565263     iterations=    16 aa      2.17756         1.05318       -0.363342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97180819     iterations=    13 aa     0.833937         1.05677        -2.39203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76801861     iterations=    11 aa     -1.17940       -0.962014E-01     2.35296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97180819     iterations=    10 aa     -2.25537        -1.64781        -1.53018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68111800     iterations=     7 aa     -2.59412        0.952364       -0.746197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14488571     iterations=    27 aa     0.103544         1.15218         1.64600    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76335399     iterations=    14 aa     -1.76077       -0.442646        0.450566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76335399     iterations=     9 aa     0.638463         1.58417         2.03225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97180819     iterations=    11 aa    -0.297688        0.982074       -0.697036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92565263     iterations=     9 aa    -0.457262       -0.601032        0.154341    
guidesymopt> BEST orientation guidesym value     -21.19672569     for aa    -0.1704635628        -1.111529412        -1.589535980     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7767372     RMS=    0.6148475724E-02
guidesymcheck> mean and sd:         0.4440910533        0.2901580709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6121423568        1.6121423568       -3.8031311262
guidesymcheck> mean and sd:         0.4430932972        0.2656332043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45018 E=    -120.875241160115     steps=  112 RMS= 0.70790E-02 Markov E=    -120.776737240288     t=     2723.6
guidesymopt> initial guidesym value for identity orientation=    -20.22478772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05287885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77324508     iterations=    17 aa    -0.981484        -2.40486        -1.14115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64172765     iterations=    22 aa      1.42543         1.44145       -0.202572    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39401178     iterations=     8 aa    -0.106420E-01    0.732703       -0.207887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45774877     iterations=    11 aa     -2.63325         1.45503       -0.476754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77324508     iterations=    12 aa     -2.63401        -1.58625        -1.39080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77324508     iterations=    13 aa    -0.399844        0.802952       -0.666318    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09214167     iterations=    15 aa      1.11256        0.197390         1.84208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55499005     iterations=     7 aa      1.35167         1.05041        -1.37644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66815151     iterations=     8 aa     -1.23937        -1.46198         1.18907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64172765     iterations=    18 aa      2.28536       -0.968744        -1.51952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47540601     iterations=     9 aa    -0.699744        -1.80749         2.26554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55499005     iterations=    16 aa      1.03373         1.26097        -1.04147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44128679     iterations=    14 aa    -0.395361       -0.536394        0.638391    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09214167     iterations=    13 aa     -2.35705       -0.823221E-01    0.937721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39748966     iterations=    15 aa      2.07241       -0.712158E-01   -0.932075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39401178     iterations=    13 aa      1.88083        -1.67444        0.635825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64172765     iterations=    24 aa     -1.97233         1.67579         1.61729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28106442     iterations=    16 aa     0.272940E-01    0.492135E-01    0.292961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55499005     iterations=     7 aa     0.594923E-01    -1.60743        0.938628E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05287885     iterations=    11 aa     0.978494        -2.26968         1.19905    
guidesymopt> BEST orientation guidesym value     -21.09214167     for aa      1.112562120        0.1973902415         1.842083547     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8752412     RMS=    0.7079049889E-02
guidesymcheck> mean and sd:         0.4567196284        0.3230560269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6705645565        1.6705645565       -3.6404614456
guidesymcheck> mean and sd:         0.4254245162        0.2888894590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3851440808        2.0773501960       -3.4133735212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45019 E=    -120.778040113316     steps=   79 RMS= 0.63916E-02 Markov E=    -120.875241160115     t=     2723.7
guidesymopt> initial guidesym value for identity orientation=    -20.52083013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58358407    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08121077     iterations=     9 aa     -1.37134        -2.32697        -1.24656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74414343     iterations=     6 aa     0.396399        0.952189         1.52500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51269847     iterations=     9 aa    -0.632431         2.28201         1.87963    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20136876     iterations=     8 aa      2.02910         1.92221        -1.44334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08121077     iterations=    14 aa     0.139665         1.01770        -1.81001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08121077     iterations=    10 aa      1.62032        -1.57874       -0.457070E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08121077     iterations=    18 aa    -0.374086        0.823024       -0.774053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60238154     iterations=     8 aa     0.561907         1.79940       -0.908809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08121077     iterations=    18 aa    -0.993532       -0.507791         2.21143    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88575831     iterations=    10 aa      1.13372         1.87216        0.161014E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53799973     iterations=    12 aa     0.781613         2.15119        -1.83180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58358407     iterations=    10 aa    -0.598684E-01    0.658502E-01     2.87722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08121077     iterations=    13 aa     0.155411E-01    0.990127        -1.59055    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20136876     iterations=    16 aa    -0.987679         1.97523       -0.336092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88575831     iterations=    10 aa    -0.238665       -0.937462        0.570791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53799973     iterations=     8 aa     0.943094         1.77024         2.47041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61358130     iterations=     7 aa    -0.452524        -2.96179        0.397261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01984268     iterations=    10 aa     0.908333        -1.38889        -1.71059    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20136876     iterations=    13 aa     0.238643       -0.965863       -0.958291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58358407     iterations=    22 aa      1.59031         2.77898       -0.177327E-01
guidesymopt> BEST orientation guidesym value     -21.20136876     for aa     0.2386428416       -0.9658630707       -0.9582910560     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7780401     RMS=    0.6391578362E-02
guidesymcheck> mean and sd:         0.4657321560        0.3472647387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8170568509        1.8170568509       -3.7389669573
guidesymcheck> mean and sd:         0.4112546337        0.2700644374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45020 E=    -120.055519050216     steps=   79 RMS= 0.56701E-02 Markov E=    -120.778040113316     t=     2723.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45021 E=    -120.589256389573     steps=  120 RMS= 0.60557E-02 Markov E=    -120.778040113316     t=     2723.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45022 E=    -120.619307978509     steps=   83 RMS= 0.55816E-02 Markov E=    -120.778040113316     t=     2723.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45023 E=    -120.590836708405     steps=   82 RMS= 0.64976E-02 Markov E=    -120.778040113316     t=     2723.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45024 E=    -120.777117639970     steps=   75 RMS= 0.54930E-02 Markov E=    -120.778040113316     t=     2724.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45025 E=    -119.628267974214     steps=  122 RMS= 0.63461E-02 Markov E=    -120.777117639970     t=     2724.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45026 E=    -120.775354941520     steps=   73 RMS= 0.75770E-02 Markov E=    -120.777117639970     t=     2724.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45027 E=    -120.771128096202     steps=  120 RMS= 0.78730E-02 Markov E=    -120.775354941520     t=     2724.2
guidesymopt> initial guidesym value for identity orientation=    -20.54231611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91049886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26006088     iterations=    11 aa     0.681292        0.710863       -0.874191E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26006088     iterations=    23 aa    -0.640220        -2.10237        0.481460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61180083     iterations=    12 aa     0.524385E-01    0.368749         2.26540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10375264     iterations=     8 aa      1.55721        -1.65046       -0.937575E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26006088     iterations=    29 aa     -2.37093        0.422784        -1.10742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93349058     iterations=    14 aa      2.47445        -1.07265        -1.13597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50435404     iterations=    10 aa    -0.370920         1.94905        0.100843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20511131     iterations=    15 aa    -0.449641E-01    -1.05989        -1.47388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62675730     iterations=    17 aa     -1.27743        0.374503         1.64636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20511131     iterations=    11 aa     0.906634       -0.379583        0.758424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93349058     iterations=     7 aa      2.35374        -1.52228        -1.21861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20511131     iterations=    12 aa     -1.14359         1.87340       -0.242260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81405168     iterations=    23 aa      1.97391        0.718168       -0.782756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10375264     iterations=     9 aa     0.352106         1.03746        -2.16087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99730904     iterations=    12 aa     -1.17671         1.92029       -0.675585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69992287     iterations=    10 aa      1.94488        0.758655       -0.237957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99730904     iterations=    13 aa     0.150524E-01    -1.19989        -2.06245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75534072     iterations=    14 aa     0.965715        -1.37908        0.936579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10375264     iterations=    14 aa      1.83432        -1.33627        0.101980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10375264     iterations=    17 aa    -0.353501        0.829569       -0.825638    
guidesymopt> BEST orientation guidesym value     -21.26006088     for aa    -0.6402203272        -2.102365528        0.4814598121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7711281     RMS=    0.7873031648E-02
guidesymcheck> mean and sd:         0.4306780133        0.3466372577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7018571707        1.7018571707       -3.6175790926
guidesymcheck> mean and sd:         0.3896988345        0.2721615502 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45028 E=    -119.187047832180     steps=   78 RMS= 0.56526E-02 Markov E=    -120.771128096202     t=     2724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45029 E=    -120.430074803893     steps=  109 RMS= 0.74693E-02 Markov E=    -120.771128096202     t=     2724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45030 E=    -119.633525934730     steps=  130 RMS= 0.45576E-02 Markov E=    -120.771128096202     t=     2724.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45031 E=    -120.256856233086     steps=  100 RMS= 0.65778E-02 Markov E=    -120.771128096202     t=     2724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45032 E=    -120.778157690778     steps=   71 RMS= 0.70186E-02 Markov E=    -120.771128096202     t=     2724.5
guidesymopt> initial guidesym value for identity orientation=    -20.51367598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46362199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86296161     iterations=     8 aa     0.405169         2.53690        -1.35245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17480115     iterations=     7 aa      2.36830       -0.271694        0.607853    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92309506     iterations=    10 aa      2.01668         1.43568         1.50518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99443401     iterations=    12 aa     0.420069       -0.947704         2.07309    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54221546     iterations=     9 aa      2.65234         1.47198       -0.412279    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84039048     iterations=    10 aa      1.53066        -1.98995       -0.612395E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77197960     iterations=    10 aa     -1.07872         2.11470         1.61186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60406755     iterations=     8 aa     -1.19117        -2.82791       -0.499527E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.27430293     iterations=     8 aa    -0.769271        -1.07348        -2.46855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02844353     iterations=    11 aa      2.21814        0.417409       -0.708987    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.46362199     iterations=    17 aa     0.492978        -2.31837         1.02176    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.46362199     iterations=    12 aa     -2.34848        0.854205        -1.23509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.27430293     iterations=     9 aa     0.101883E-01     2.30793       -0.834811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80943045     iterations=     9 aa    -0.337875E-01    -2.13190         1.33425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47657327     iterations=     8 aa     0.139719        0.334804        -2.28806    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.46362199     iterations=    11 aa     -2.36836        0.465960        -1.10457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95710477     iterations=    17 aa    -0.218669E-01   -0.961210         1.02715    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.46362199     iterations=     9 aa     0.527386        -2.31752         1.03509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67725014     iterations=     5 aa     -1.88525       -0.257870        0.893946    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46362199     iterations=    13 aa     0.676762E-01     1.04853         1.22128    
guidesymopt> BEST orientation guidesym value     -21.46362199     for aa      1.025897858        0.2014686874        -1.178179375     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7781577     RMS=    0.7018565417E-02
guidesymcheck> mean and sd:         0.3732509778        0.2838114613 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4013018517        0.3406874902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6906050265        2.3163734278       -3.6263926967
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45033 E=    -120.636665222520     steps=   94 RMS= 0.65027E-02 Markov E=    -120.778157690778     t=     2724.6
guidesymopt> initial guidesym value for identity orientation=    -20.50338109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52796338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05267190     iterations=    17 aa      1.92173        -1.40362        0.379159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92051634     iterations=    10 aa     0.462922       -0.504351       -0.228606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71021262     iterations=     9 aa     -1.03471        -1.93354         1.61910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05267190     iterations=    19 aa    -0.306111        0.736319       -0.295992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83008299     iterations=    12 aa     0.397479        -1.96783        -1.54406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.24214462     iterations=    15 aa     -1.15232        0.855048E-01     1.63406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00804597     iterations=    18 aa    -0.233943         2.47737        0.824503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57562588     iterations=    19 aa    -0.669552        -1.83010         1.66310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05267190     iterations=    14 aa     0.807070        0.740551        -2.56337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.25408209     iterations=    16 aa     0.524117       -0.777214       -0.312986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89537057     iterations=    12 aa     -1.26775        -2.49587       -0.757319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74592423     iterations=    12 aa      2.09990        0.175561         1.83340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46111235     iterations=     8 aa     0.462624       -0.563297        -1.56589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36487555     iterations=     7 aa    -0.286801        0.181018        -1.16131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24214462     iterations=    14 aa    -0.304980        0.982227       -0.529805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89555260     iterations=    11 aa    -0.201674       -0.974661        0.272662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65033289     iterations=    11 aa      2.21098       -0.304336       -0.304075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05267190     iterations=    11 aa     0.560745        0.816091        -2.15700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24214462     iterations=    19 aa      1.06661        -1.84080       -0.785853E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25408209     iterations=    20 aa     -2.36065       -0.156704E-01    0.865477    
guidesymopt> BEST orientation guidesym value     -21.52796338     for aa     0.6640788365        0.7313142811        0.6529413524E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6366652     RMS=    0.6502744818E-02
guidesymcheck> mean and sd:         0.3762305785        0.3007339700 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5262727014        1.5262727014       -3.3757746366
guidesymcheck> mean and sd:         0.3595298424        0.2761034016 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.3482196836        1.9136458281       -3.5286127314
      19        1.4118431988        1.5348340088       -3.2311882362
guidesymcheck> suggest replacing atom       19 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45034 E=     -119.7333833652 steps=   80 RMS= 0.59302E-02                               t=     2724.7
guidesymcheck> suggest replacing atom       35 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45035 E=     -120.1912380271 steps=   65 RMS= 0.68323E-02                               t=     2724.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45036 E=    -120.006588274177     steps=   71 RMS= 0.64792E-02 Markov E=    -120.636665222520     t=     2724.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45037 E=    -120.674191584899     steps=   88 RMS= 0.60590E-02 Markov E=    -120.636665222520     t=     2724.8
guidesymopt> initial guidesym value for identity orientation=    -20.55239564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49705684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01169039     iterations=    13 aa    -0.237153       -0.973598         1.11494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90279425     iterations=     6 aa     0.197585        0.631895        -1.82949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51740683     iterations=     9 aa     -2.46833       -0.359917        0.133157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92232664     iterations=     9 aa    -0.495876         2.09553         1.18571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01169039     iterations=    11 aa      2.02323        0.906157       -0.340852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01169039     iterations=    15 aa    -0.960357         1.03934        -2.76579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21186258     iterations=    17 aa     -1.39556        -2.01749        -1.27652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86109824     iterations=     8 aa     -2.15448         2.12042       -0.892921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08515122     iterations=    10 aa     0.719844        -2.22220       -0.249258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90035469     iterations=    16 aa    -0.488768        -1.32957        -2.61219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57854362     iterations=    15 aa     -1.26044        -1.15640         1.01273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86109824     iterations=    12 aa     -2.61975       -0.387443       -0.482746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76438436     iterations=    16 aa    -0.540333E-02    0.110755       -0.293900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.29919639     iterations=    14 aa      1.07022        0.635183         2.44131    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.49705684     iterations=    20 aa    -0.673598         3.28532        -1.50414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73249912     iterations=    10 aa    -0.912065        0.182187       -0.609312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55835647     iterations=    15 aa     -2.56361       -0.154139         1.67362    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49705684     iterations=    18 aa     -1.62891        -1.40873       -0.909156E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91364649     iterations=    13 aa    -0.502911        0.819898       -0.478088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01169039     iterations=    13 aa    -0.679071       -0.658574        0.807955E-01
guidesymopt> BEST orientation guidesym value     -21.49705684     for aa     -2.318984526        0.1550759066       -0.9486450414     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6741916     RMS=    0.6058992144E-02
guidesymcheck> mean and sd:         0.3748382715        0.2904430976 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.3027012377        1.3027012377       -3.4350650482
      19        1.5321223974        1.5321223974       -3.3213095473
guidesymcheck> suggest replacing atom       19 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45038 E=     -119.7330005403 steps=   84 RMS= 0.75315E-02                               t=     2724.9
guidesymcheck> suggest replacing atom       35 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45039 E=     -120.1516336935 steps=   52 RMS= 0.72577E-02                               t=     2724.9
guidesymcheck> mean and sd:         0.3794839527        0.2865569060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.2494238849        1.9074093424       -3.2228946665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45040 E=    -119.732308459016     steps=  110 RMS= 0.72456E-02 Markov E=    -120.674191584899     t=     2725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45041 E=    -119.905852581223     steps=  126 RMS= 0.73194E-02 Markov E=    -120.674191584899     t=     2725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45042 E=    -120.156784983012     steps=  104 RMS= 0.66575E-02 Markov E=    -120.674191584899     t=     2725.1
guidesymopt> initial guidesym value for identity orientation=    -20.73804274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49579697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58474242     iterations=     8 aa     0.825668        -1.56688         1.22729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01781704     iterations=    10 aa      1.57874        -1.43411       -0.732460E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.49579697     iterations=    12 aa      1.42249        -2.16314         1.37220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.24007826     iterations=    13 aa    -0.996552         1.20299        -2.84003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84240406     iterations=     8 aa     -1.38779         1.92634        -1.83533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89810760     iterations=    12 aa      1.35206       -0.967287E-01    0.478896E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24007826     iterations=    18 aa     -1.11961        0.732180        -2.36450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83885538     iterations=     9 aa     0.298699         2.14780        0.303954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89810760     iterations=    13 aa      1.18082       -0.749933       -0.780885    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.49579697     iterations=    16 aa     -2.11479       -0.630386       -0.590554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98402853     iterations=    10 aa     -1.70817        -2.04159        -1.14022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51131793     iterations=    20 aa     -1.96346         1.77412       -0.681513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24007826     iterations=    19 aa    -0.907491         1.41923        -3.01810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.37590877     iterations=    19 aa     -1.59923       -0.667881        -3.39662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85849270     iterations=    14 aa      3.04295       -0.734720        0.158948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18466240     iterations=    14 aa     0.236615        -2.12309       -0.512098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89810760     iterations=     6 aa      1.23123        0.747430         1.07656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75808686     iterations=     7 aa    -0.911397        0.334300       -0.778109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.37590877     iterations=     8 aa     -2.33860        -1.21503         1.19976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81596553     iterations=     8 aa      1.65867        0.706645         1.01921    
guidesymopt> BEST orientation guidesym value     -21.49579697     for aa      1.422488276        -2.163140758         1.372196239     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1567850     RMS=    0.6657478815E-02
guidesymcheck> mean and sd:         0.3736011796        0.2697020203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6055034712        1.6055034712       -3.3811773445
guidesymcheck> mean and sd:         0.3922918186        0.2805185440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.2764736044        1.3616093459       -3.6006537495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45043 E=    -120.367523130967     steps=   95 RMS= 0.58836E-02 Markov E=    -120.156784983012     t=     2725.2
guidesymopt> initial guidesym value for identity orientation=    -20.63562759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55020273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.26569412     iterations=    13 aa    -0.184928        -1.03229        -1.74872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10799229     iterations=     8 aa    -0.168589        -1.01112         1.25649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03643421     iterations=    10 aa     -1.93223        -1.64539       -0.622602E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87745777     iterations=     9 aa    -0.312105        -2.21956        -1.89435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77660276     iterations=     7 aa     0.539671        -1.21067        -2.44019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82177681     iterations=    17 aa     0.289727E-01    0.108550       -0.342685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82760012     iterations=    16 aa     0.905877E-01    -1.20135        -1.90683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86895079     iterations=    12 aa     -1.86292        0.187564       -0.839035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89290684     iterations=    10 aa     -2.26162         1.38893         1.36662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58934567     iterations=     7 aa     0.254358       -0.225761        0.645465E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60789572     iterations=    10 aa      1.23024       -0.290463         1.95860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91759956     iterations=    10 aa    -0.587576        0.766049       -0.389652    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55020273     iterations=    14 aa     0.960471        -2.27978         1.29756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26569412     iterations=     9 aa     -1.25593         1.85661       -0.192133    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.55020273     iterations=    10 aa     0.991144E-01     1.10448         1.30480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26569412     iterations=    11 aa      2.38079         1.72909        -1.41941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77660276     iterations=    13 aa     0.757292        0.683008        0.955406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.26569412     iterations=    18 aa     0.213377         2.39380       -0.888036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58934567     iterations=     9 aa     -1.94186         2.01977       -0.223916E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77660276     iterations=     9 aa     -2.01573       -0.805448        0.192539    
guidesymopt> BEST orientation guidesym value     -21.55020273     for aa     0.9911437656E-01     1.104475299         1.304797381     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3675231     RMS=    0.5883591743E-02
guidesymcheck> mean and sd:         0.3889174234        0.3071804953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3697024338        1.3697024338       -3.4505644388
guidesymcheck> mean and sd:         0.3838619530        0.3222751363 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.4360812059        2.1645569549       -3.4144916494
      19        1.7238361854        1.8376120055       -3.2630606294
guidesymcheck> suggest replacing atom       19 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45044 E=     -119.5407364013 steps=  108 RMS= 0.74280E-02                               t=     2725.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45045 E=     -119.6826550391 steps=   58 RMS= 0.63890E-02                               t=     2725.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45046 E=    -119.682140777001     steps=   70 RMS= 0.72076E-02 Markov E=    -120.367523130967     t=     2725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45047 E=    -120.255760495566     steps=  110 RMS= 0.65840E-02 Markov E=    -120.367523130967     t=     2725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45048 E=    -119.531039107372     steps=  123 RMS= 0.75283E-02 Markov E=    -120.367523130967     t=     2725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45049 E=    -119.258359633993     steps=   77 RMS= 0.61734E-02 Markov E=    -120.367523130967     t=     2725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45050 E=    -120.660610741173     steps=   96 RMS= 0.75555E-02 Markov E=    -120.367523130967     t=     2725.6
guidesymopt> initial guidesym value for identity orientation=    -20.61548540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48191048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91027847     iterations=    12 aa      1.59067         1.53131       -0.508928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.29405545     iterations=    10 aa     -2.28103        0.386930        0.688459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66066441     iterations=     8 aa    -0.706965         1.33462         1.30780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98772919     iterations=     5 aa     -1.09608       -0.568406       -0.668947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88395607     iterations=    18 aa     -2.34168        -1.49916        0.964309    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66066441     iterations=    11 aa    -0.507684        -1.68922        0.214478E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48191048     iterations=    13 aa     -2.27036         1.08448        -1.28204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.29405545     iterations=    10 aa     0.441339       -0.820732       -0.494503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77139411     iterations=     7 aa     -1.09665        -1.48267       -0.935591    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48191048     iterations=    14 aa     -2.27325       -0.114789       -0.825182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.19879033     iterations=    10 aa    -0.852433        -2.17904        -1.05206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83783074     iterations=    12 aa      2.30498         1.99446        0.883144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81123316     iterations=     8 aa      1.40514        -1.13785        -2.19260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74275755     iterations=     9 aa      2.17565       -0.572219       -0.424301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56267921     iterations=     9 aa     -1.58966        -2.35143        0.237311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91794976     iterations=    13 aa     0.683888E-01     1.09380        -1.60940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29405545     iterations=    10 aa     -2.03036        0.969554        0.399030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91794976     iterations=    14 aa    -0.569401E-02    -2.33006       -0.897756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91027847     iterations=    10 aa     -2.26190         1.34763         1.38029    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48191048     iterations=    10 aa     -1.98219       -0.906866       -0.411442    
guidesymopt> BEST orientation guidesym value     -21.48191048     for aa     -2.314769581        0.1487987751       -0.9417106951     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6606107     RMS=    0.7555514424E-02
guidesymcheck> mean and sd:         0.3761129366        0.2873953513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5381498020        1.5381498020       -3.2878729250
guidesymcheck> mean and sd:         0.3822455892        0.2839643951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.2617849266        1.9941731451       -3.3946244506
       1        1.2630382124        1.3373865578       -3.4914520979
guidesymcheck> suggest replacing atom        1 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45051 E=     -120.6734231319 steps=   78 RMS= 0.65788E-02                               t=     2725.7
guidesymcheck> suggest replacing atom       56 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45052 E=     -119.2556789126 steps=   69 RMS= 0.75088E-02                               t=     2725.7
guidesymcheck> new minimum improves the energy from     -120.6606107     to     -120.6734231    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45053 E=    -120.270355851198     steps=   93 RMS= 0.65751E-02 Markov E=    -120.673423131904     t=     2725.8
guidesymopt> initial guidesym value for identity orientation=    -20.58667901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50002946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50002946     iterations=    14 aa     0.701952        0.697039       -0.164994E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05499210     iterations=    18 aa    -0.938787         1.33649        -3.03310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78705145     iterations=    16 aa     0.592067        -1.40299        0.585039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73598882     iterations=    11 aa    -0.900255       -0.174550        0.115682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61881268     iterations=    10 aa      1.43511       -0.472585E-01     2.09857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85925881     iterations=     6 aa      1.20012        0.342928E-01    -2.48498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76178785     iterations=     7 aa     -1.11367         1.41043         1.13754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06973550     iterations=    14 aa     0.798689        0.790158        -2.51131    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50002946     iterations=    12 aa     0.314022        0.974346        0.856462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86072566     iterations=     6 aa     -1.44224       -0.523668         1.03253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21918137     iterations=    15 aa      2.40370        0.332235         1.24890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.31286520     iterations=    17 aa    -0.613689        -1.03850        -2.35043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95535461     iterations=     9 aa     0.595764        -1.33006         1.92208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88949064     iterations=     8 aa     0.274801        0.626938        -2.03507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.31286520     iterations=    10 aa     -2.11442        -1.79928         1.36775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73979773     iterations=     6 aa    -0.811909         1.89578        -1.33498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74086910     iterations=     6 aa     0.840808         1.12384        0.893511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91133100     iterations=    12 aa     -2.17942        0.155405        0.435263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74086910     iterations=    15 aa    -0.572854        -1.89617         1.21937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.31286520     iterations=     8 aa     -2.20136        -1.59494         1.32962    
guidesymopt> BEST orientation guidesym value     -21.50002946     for aa     -2.318813305        0.1537669000       -0.9474679832     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6734231     RMS=    0.6575056562E-02
guidesymcheck> mean and sd:         0.3730431585        0.2861942547 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5428774078        1.5428774078       -3.3214288212
guidesymcheck> mean and sd:         0.3776941080        0.2797498894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.2621541889        1.4262405081       -3.5295540662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45054 E=    -120.274388514251     steps=  135 RMS= 0.62479E-02 Markov E=    -120.673423131904     t=     2725.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45055 E=    -120.403434779525     steps=  114 RMS= 0.78779E-02 Markov E=    -120.673423131904     t=     2725.9
guidesymopt> initial guidesym value for identity orientation=    -20.79981805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43258410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.37332638     iterations=    13 aa      1.08046        0.543723         2.30887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89056489     iterations=    17 aa      1.85390         2.62409        0.964549E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.37332638     iterations=    11 aa     0.981892       -0.149066         1.20696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18024092     iterations=     8 aa     0.681104       -0.245758        -2.20227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96031859     iterations=    10 aa     0.864843        -2.47078        -1.27676    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43258410     iterations=    12 aa     0.216404        0.970906         1.00379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00550279     iterations=    12 aa     0.864182        -1.85777       -0.627257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09010386     iterations=     6 aa     -1.95130        0.780158         1.77656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18271634     iterations=     8 aa    -0.629203       -0.596268        0.396431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68305601     iterations=     9 aa    -0.526801        0.134115E-01    -1.56059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72383067     iterations=    10 aa     -1.84668       -0.373549        -1.43472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71032540     iterations=    11 aa      1.16890         1.22880         1.12755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68305601     iterations=    14 aa      1.62965         2.11644        0.921985E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91340575     iterations=     6 aa     -1.87350       -0.563154         2.19199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.29191605     iterations=    15 aa      2.39065        0.551368         1.31753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.37332638     iterations=    14 aa    -0.225386         2.30415       -0.718432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71974003     iterations=    11 aa     0.784302         2.00566         1.81448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68764564     iterations=    18 aa    -0.846763        0.713813       -0.621975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90608060     iterations=    12 aa     -1.74968        -1.55420        0.492751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09010386     iterations=     5 aa      1.33940         1.23441        -1.08880    
guidesymopt> BEST orientation guidesym value     -21.43258410     for aa     0.7496129972        0.5872209473       -0.2621379203     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4034348     RMS=    0.7877867029E-02
guidesymcheck> mean and sd:         0.4187523017        0.3396632763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0898402491        2.0898402491       -3.1064428564
guidesymcheck> mean and sd:         0.3978681269        0.2919463716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5594166491        1.6487336361       -3.5552895326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45056 E=    -119.398078836045     steps=   80 RMS= 0.56158E-02 Markov E=    -120.403434779525     t=     2726.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45057 E=    -120.122247140660     steps=   88 RMS= 0.64620E-02 Markov E=    -120.403434779525     t=     2726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45058 E=    -118.959593754842     steps=  137 RMS= 0.78265E-02 Markov E=    -120.403434779525     t=     2726.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45059 E=    -120.057106678533     steps=   95 RMS= 0.52321E-02 Markov E=    -120.403434779525     t=     2726.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45060 E=    -119.558819061407     steps=   73 RMS= 0.65281E-02 Markov E=    -120.403434779525     t=     2726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45061 E=    -120.432496577224     steps=   66 RMS= 0.71507E-02 Markov E=    -120.403434779525     t=     2726.3
guidesymopt> initial guidesym value for identity orientation=    -20.74546043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50967736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72570076     iterations=     9 aa     0.674346        -1.24457        -1.01201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91807611     iterations=     8 aa    -0.130852       -0.353602        -2.18170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70584997     iterations=     7 aa      1.57888        0.661939E-01   -0.696609E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17059487     iterations=    10 aa     -1.13394         1.39497         1.11555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91807611     iterations=    12 aa      1.03611         2.78975       -0.409184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28688427     iterations=    13 aa    -0.457146       -0.919958        0.763424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71686215     iterations=    13 aa     0.290425E-01    -1.83892        -1.81593    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50967736     iterations=     9 aa    -0.735477        -2.12427        0.465245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79137397     iterations=    11 aa      1.84062         1.20137       -0.729650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78301352     iterations=     7 aa     0.753757        -1.28563        -1.44919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.28688427     iterations=    16 aa    -0.249814         2.35788         1.07870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88370500     iterations=     8 aa     -3.02877       -0.701115       -0.145901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91807611     iterations=    12 aa    -0.200222       -0.351644        -2.50346    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74445364     iterations=    11 aa      2.40985        -1.28274        0.309610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91807611     iterations=    11 aa      3.10138        0.948221       -0.450026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22612608     iterations=    16 aa      2.52224         1.59982        -1.48451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.38818389     iterations=    19 aa     -1.36165       -0.306034         2.16677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96653123     iterations=     7 aa      2.00639        0.435367         1.77564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00867210     iterations=     7 aa     0.622152       -0.462856       -0.149526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22612608     iterations=    10 aa      1.08306        0.618845         2.36880    
guidesymopt> BEST orientation guidesym value     -21.50967736     for aa    -0.7354773971        -2.124271129        0.4652449197     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4324966     RMS=    0.7150707047E-02
guidesymcheck> mean and sd:         0.4048436427        0.3248486480 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.5544268025        1.5544268025       -3.6925000838
      45        1.6191307415        1.6191307415       -3.6586889346
guidesymcheck> suggest replacing atom       45 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45062 E=     -119.8324193925 steps=  120 RMS= 0.62934E-02                               t=     2726.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45063 E=     -120.1596805975 steps=   81 RMS= 0.45385E-02                               t=     2726.5
guidesymcheck> mean and sd:         0.4155907806        0.3299889537 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6466210867        1.8634811739       -3.1094490694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45064 E=    -120.133575971134     steps=   67 RMS= 0.74917E-02 Markov E=    -120.432496577224     t=     2726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45065 E=    -119.681929935815     steps=  104 RMS= 0.77845E-02 Markov E=    -120.432496577224     t=     2726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45066 E=    -120.036114077884     steps=  136 RMS= 0.74148E-02 Markov E=    -120.432496577224     t=     2726.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45067 E=    -121.012328895432     steps=   59 RMS= 0.73999E-02 Markov E=    -120.432496577224     t=     2726.7
guidesymopt> initial guidesym value for identity orientation=    -20.89355524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43049846    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43049846     iterations=    16 aa      1.60603        -2.10691         1.36329    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43049846     iterations=    16 aa    -0.240222        -2.25877        0.706874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75895754     iterations=    10 aa     0.983888        -1.42976        -1.74878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96932696     iterations=    11 aa     0.203053         3.19069       -0.255233E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71974892     iterations=    13 aa      1.29062       -0.335627        0.787632    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42932858     iterations=    12 aa     -1.14639        0.374806        -1.95140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73694007     iterations=     9 aa     0.282085        -1.67066       -0.435276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18389091     iterations=     9 aa     0.191047         1.12986        -1.33832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77940972     iterations=    12 aa    -0.378960       -0.918738       -0.121121E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78254522     iterations=     9 aa    -0.530747        0.697289E-01     1.66998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29738608     iterations=    13 aa      1.07588        0.376184         2.01121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18389091     iterations=    16 aa     -1.32705       -0.748830         2.62233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67251895     iterations=     9 aa     -1.01148         1.37196        -2.00016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18389091     iterations=    11 aa      1.24629        0.897752        -2.64558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75895754     iterations=    13 aa     0.276341        -2.07848        -2.35877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29738608     iterations=    13 aa      1.02592       -0.735622E-02     1.39586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29738608     iterations=     8 aa      1.03072        0.831229         2.59813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69548910     iterations=    10 aa      1.51579        0.697940        0.440613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78625397     iterations=    10 aa     -2.32249         1.60382        0.863958E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29738608     iterations=     7 aa     0.584045         2.38937        -1.07549    
guidesymopt> BEST orientation guidesym value     -21.43049846     for aa      1.606026110        -2.106911129         1.363292438     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0123289     RMS=    0.7399914815E-02
guidesymcheck> mean and sd:         0.3917968516        0.3035987420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5877001069        1.5877001069       -3.0881692333
guidesymcheck> mean and sd:         0.3975804520        0.2874830690 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45068 E=    -120.493069083904     steps=   96 RMS= 0.71243E-02 Markov E=    -121.012328895432     t=     2726.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45069 E=    -120.550638768205     steps=   74 RMS= 0.70592E-02 Markov E=    -121.012328895432     t=     2726.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45070 E=    -120.949045466506     steps=   53 RMS= 0.65868E-02 Markov E=    -121.012328895432     t=     2726.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45071 E=    -119.758431929532     steps=   85 RMS= 0.74465E-02 Markov E=    -121.012328895432     t=     2726.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45072 E=    -118.848469419301     steps=   97 RMS= 0.75870E-02 Markov E=    -121.012328895432     t=     2726.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45073 E=    -121.268704756004     steps=  124 RMS= 0.74547E-02 Markov E=    -121.012328895432     t=     2727.0
guidesymopt> initial guidesym value for identity orientation=    -20.98075425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04511149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21054843     iterations=    11 aa     0.662715       -0.680742       -0.403411E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21054843     iterations=    16 aa     -2.34318       -0.907281E-01    0.878130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82594223     iterations=    10 aa      1.17275        0.778167        0.158533    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21054843     iterations=    10 aa     -2.36559       -0.414858         1.00507    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21054843     iterations=    20 aa      1.18833         2.28744        -1.26724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58598266     iterations=     7 aa     0.189693         2.16187         1.43740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03757925     iterations=    12 aa      3.17629       -0.625080E-01   -0.358268E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21054843     iterations=    10 aa     -2.00803        0.940808        0.379039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08912603     iterations=    11 aa     0.457692         1.15672        -1.57735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03757925     iterations=    19 aa     0.455336E-01    0.227472E-01     2.09707    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21054843     iterations=    10 aa      1.09616        0.431261         2.09242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03757925     iterations=    13 aa     0.305464E-01   -0.292526E-01   -0.356659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91502982     iterations=    12 aa     -1.49699       -0.559586        -1.68658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01584177     iterations=    13 aa     0.626273        -2.66490        -1.31074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91502982     iterations=    11 aa    -0.807415E-01     1.78545        0.325573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56543099     iterations=     7 aa     -1.02915        0.229877        -2.89206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03757925     iterations=    15 aa     -3.05562       -0.585434        0.457858E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21054843     iterations=    12 aa     -1.11835         1.90280       -0.294498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08912603     iterations=    12 aa      2.11207       -0.578423        0.953540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01584177     iterations=     7 aa      2.21681       -0.461959       -0.336896    
guidesymopt> BEST orientation guidesym value     -21.21054843     for aa     -2.365593264       -0.4148579016         1.005066635     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2687048     RMS=    0.7454698717E-02
guidesymcheck> mean and sd:         0.4345200345        0.3139191863 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4396968311        0.3310401630 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5750497518        2.4971375814       -3.5966240845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45074 E=    -120.850376732578     steps=   65 RMS= 0.60180E-02 Markov E=    -121.268704756004     t=     2727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45075 E=    -121.269607652459     steps=   75 RMS= 0.65205E-02 Markov E=    -121.268704756004     t=     2727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45076 E=    -120.506822123131     steps=   97 RMS= 0.61270E-02 Markov E=    -121.269607652459     t=     2727.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45077 E=    -119.523657253791     steps=  117 RMS= 0.76259E-02 Markov E=    -121.269607652459     t=     2727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45078 E=    -121.269963026770     steps=   91 RMS= 0.77046E-02 Markov E=    -121.269607652459     t=     2727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45079 E=    -118.376894876032     steps=  127 RMS= 0.59490E-02 Markov E=    -121.269963026770     t=     2727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45080 E=    -120.648111291906     steps=   61 RMS= 0.76591E-02 Markov E=    -121.269963026770     t=     2727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45081 E=    -120.623906315197     steps=  132 RMS= 0.69682E-02 Markov E=    -121.269963026770     t=     2727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45082 E=    -120.745254675175     steps=  116 RMS= 0.73485E-02 Markov E=    -121.269963026770     t=     2727.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45083 E=    -121.269336461367     steps=  103 RMS= 0.65897E-02 Markov E=    -121.269963026770     t=     2727.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45084 E=    -120.056049710340     steps=   86 RMS= 0.73977E-02 Markov E=    -121.269336461367     t=     2727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45085 E=    -120.969749699605     steps=   84 RMS= 0.75077E-02 Markov E=    -121.269336461367     t=     2727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45086 E=    -120.704297864304     steps=  101 RMS= 0.63469E-02 Markov E=    -121.269336461367     t=     2727.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45087 E=    -119.117160976153     steps=  154 RMS= 0.64009E-02 Markov E=    -121.269336461367     t=     2727.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45088 E=    -119.253950515272     steps=  128 RMS= 0.64235E-02 Markov E=    -121.269336461367     t=     2728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45089 E=    -120.349591541468     steps=   79 RMS= 0.66988E-02 Markov E=    -121.269336461367     t=     2728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45090 E=    -121.269260519007     steps=   70 RMS= 0.62222E-02 Markov E=    -121.269336461367     t=     2728.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45091 E=    -121.269702138373     steps=   89 RMS= 0.63186E-02 Markov E=    -121.269260519007     t=     2728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45092 E=    -120.474002707019     steps=   59 RMS= 0.71286E-02 Markov E=    -121.269702138373     t=     2728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45093 E=    -120.546509839629     steps=   68 RMS= 0.79638E-02 Markov E=    -121.269702138373     t=     2728.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45094 E=    -120.048691883484     steps=   77 RMS= 0.77827E-02 Markov E=    -121.269702138373     t=     2728.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45095 E=    -118.567136578843     steps=  109 RMS= 0.74740E-02 Markov E=    -121.269702138373     t=     2728.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45096 E=    -121.269203215435     steps=   61 RMS= 0.79231E-02 Markov E=    -121.269702138373     t=     2728.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45097 E=    -120.898006625412     steps=  123 RMS= 0.68659E-02 Markov E=    -121.269203215435     t=     2728.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45098 E=    -120.198707857603     steps=  111 RMS= 0.66663E-02 Markov E=    -121.269203215435     t=     2728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45099 E=    -119.975993944627     steps=   71 RMS= 0.74090E-02 Markov E=    -121.269203215435     t=     2728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45100 E=    -120.457371891740     steps=  133 RMS= 0.75639E-02 Markov E=    -121.269203215435     t=     2728.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45101 E=    -119.404644353987     steps=  107 RMS= 0.78324E-02 Markov E=    -121.269203215435     t=     2728.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45102 E=    -120.634531775983     steps=  101 RMS= 0.70829E-02 Markov E=    -121.269203215435     t=     2728.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45103 E=    -120.713990352809     steps=   80 RMS= 0.69337E-02 Markov E=    -121.269203215435     t=     2728.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45104 E=    -121.084050341888     steps=  169 RMS= 0.75322E-02 Markov E=    -121.269203215435     t=     2728.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45105 E=    -120.580035061053     steps=  122 RMS= 0.79612E-02 Markov E=    -121.269203215435     t=     2728.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45106 E=    -120.583329395469     steps=   80 RMS= 0.73824E-02 Markov E=    -121.269203215435     t=     2729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45107 E=    -119.536581423532     steps=  115 RMS= 0.54863E-02 Markov E=    -121.269203215435     t=     2729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45108 E=    -121.270075608428     steps=  132 RMS= 0.59768E-02 Markov E=    -121.269203215435     t=     2729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45109 E=    -119.445883679311     steps=   94 RMS= 0.70106E-02 Markov E=    -121.270075608428     t=     2729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45110 E=    -121.269476382023     steps=   81 RMS= 0.76870E-02 Markov E=    -121.270075608428     t=     2729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45111 E=    -120.853548219729     steps=   65 RMS= 0.77676E-02 Markov E=    -121.269476382023     t=     2729.3
guidesymopt> initial guidesym value for identity orientation=    -21.31223169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42386253    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48324835     iterations=    10 aa     0.523313        -2.32888         1.08667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.42386253     iterations=    10 aa     -2.65400         1.60505       -0.946376E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.42386253     iterations=    18 aa     0.711844         3.10567       -0.888066E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88325001     iterations=    12 aa    -0.381550        0.621397        -1.98456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.41632584     iterations=    15 aa      1.34058         2.34125        -1.48589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00838461     iterations=     7 aa     -1.55310         1.87865         1.14573    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48324835     iterations=    22 aa      2.01326        -1.91663         1.50261    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54366203     iterations=     8 aa     0.419763         2.19476        0.679334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.48324835     iterations=    13 aa      1.93301        -1.96045         1.48842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12120579     iterations=    13 aa     0.843004        -1.31981         1.18607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91440416     iterations=    10 aa     -1.86421         1.09330         1.21281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.48324835     iterations=    11 aa     -1.49862        -1.54207        0.103222E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.48324835     iterations=    15 aa    -0.642310         1.13298         2.31829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.40714079     iterations=    13 aa     -2.28173        -1.23953        0.912639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64092475     iterations=     7 aa     0.740130         1.69889         2.26038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.42442766     iterations=    13 aa    -0.504410         2.21198       -0.625440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14801089     iterations=     9 aa     0.730454        -1.34338        0.718988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81903025     iterations=    13 aa     0.171756         1.23878         2.24888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14801089     iterations=    13 aa     0.380483        -1.44649        0.333093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82703869     iterations=     8 aa     -1.46430        -2.22580       -0.722104    
guidesymopt> BEST orientation guidesym value     -21.54366203     for aa     0.4197629062         2.194758612        0.6793341182     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8535482     RMS=    0.7767595182E-02
guidesymcheck> mean and sd:         0.4331253598        0.3439021649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5378371669        1.5378371669       -3.6534831037
guidesymcheck> mean and sd:         0.4324268833        0.3365568776 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45112 E=    -119.786370602990     steps=  161 RMS= 0.70903E-02 Markov E=    -120.853548219729     t=     2729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45113 E=    -120.875548854209     steps=  100 RMS= 0.66037E-02 Markov E=    -120.853548219729     t=     2729.4
guidesymopt> initial guidesym value for identity orientation=    -20.93502038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46132465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02486345     iterations=    38 aa     -1.47527       -0.702908        -1.48078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16859024     iterations=     7 aa      2.43333         1.03852         1.38730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02486345     iterations=    27 aa     -1.97387        0.199682        -2.23922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74413013     iterations=     9 aa     0.396034         2.04229         1.41252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14169070     iterations=    16 aa     -1.44246        -1.90254        0.291514E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46132465     iterations=    10 aa     -1.15273         2.22175         1.32344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06753319     iterations=     7 aa     -2.51323       -0.518416         1.21004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74955848     iterations=    12 aa      1.95483        0.382603         1.64789    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.46132465     iterations=    10 aa      1.06990         1.85111        0.289447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26218458     iterations=    10 aa     -1.65063         1.34212       -0.127050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96250199     iterations=    15 aa     0.962375         1.23493        -2.39140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02486345     iterations=    20 aa     -1.83284       -0.151320        -2.00304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06753319     iterations=    11 aa      1.18408        0.369163         2.40023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02486345     iterations=    20 aa    -0.708891        -1.28117       -0.498078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95980057     iterations=     9 aa    -0.720799        -1.80200         1.08934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02486345     iterations=    15 aa     -1.64676         1.17448         1.62909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16859024     iterations=    22 aa      2.30336       -0.360578        0.928807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98277224     iterations=    10 aa     -2.69377        -1.37755       -0.834221E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.41283900     iterations=     7 aa    -0.328235E-02    -2.29607        0.938336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06753319     iterations=    13 aa      1.62133         1.99374        -1.21433    
guidesymopt> BEST orientation guidesym value     -21.46132465     for aa      2.310759049       -0.6633734763        -1.182833771     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8755489     RMS=    0.6603674680E-02
guidesymcheck> mean and sd:         0.4279370612        0.3361794939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5156788795        1.5156788795       -3.6152609207
guidesymcheck> mean and sd:         0.4182904656        0.3191759698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45114 E=    -119.783218889401     steps=  109 RMS= 0.51453E-02 Markov E=    -120.875548854209     t=     2729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45115 E=    -120.235116637415     steps=  138 RMS= 0.76554E-02 Markov E=    -120.875548854209     t=     2729.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45116 E=    -119.781615593307     steps=  112 RMS= 0.66809E-02 Markov E=    -120.875548854209     t=     2729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45117 E=    -120.524330357987     steps=   86 RMS= 0.68737E-02 Markov E=    -120.875548854209     t=     2729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45118 E=    -120.217851855427     steps=   79 RMS= 0.72653E-02 Markov E=    -120.875548854209     t=     2729.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45119 E=    -120.754798704920     steps=  128 RMS= 0.68890E-02 Markov E=    -120.875548854209     t=     2729.8
guidesymopt> initial guidesym value for identity orientation=    -20.81143502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86239409    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93830631     iterations=     9 aa      1.55105        -1.47006        0.297973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86239409     iterations=    11 aa    -0.143317        0.990645E-01     3.07327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64366931     iterations=    10 aa      1.23996         1.39377        0.690465    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70984166     iterations=     8 aa     0.659246         1.56109       -0.637754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61630560     iterations=    16 aa     0.461576         2.37390         2.07074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61630560     iterations=    18 aa    -0.548734        -1.91455         2.32127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45989974     iterations=     8 aa     -1.54473       -0.759478        0.445865    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11176528     iterations=    11 aa     -1.74162         1.36297        0.796222E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10752749     iterations=    15 aa    -0.627873        -2.04485        0.562250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85458681     iterations=     8 aa     0.928233       -0.415157        -2.49301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79873369     iterations=    10 aa     0.882666E-01    -1.00705        0.889119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87170401     iterations=    14 aa     0.692311        -2.02822       -0.781226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73714505     iterations=    16 aa    -0.248286        -2.75699       -0.532387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52694601     iterations=    15 aa     -1.42552        0.757807       -0.636908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10752749     iterations=    18 aa      1.04777        0.321399       -0.913858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10053813     iterations=    12 aa     0.315082        -1.01902        -1.36102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73714505     iterations=     9 aa      2.58101         1.36135        0.711139    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62222994     iterations=    11 aa     -1.14211         2.39703        -1.28930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85458681     iterations=     8 aa     -2.31955       -0.808760       -0.527276    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11176528     iterations=    11 aa     0.554324       -0.755680       -0.374519    
guidesymopt> BEST orientation guidesym value     -21.11176528     for aa     -1.741616006         1.362969830        0.7962218898E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7547987     RMS=    0.6889048433E-02
guidesymcheck> mean and sd:         0.4324994935        0.3167001723 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4276667365        0.2942679539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45120 E=    -119.882751546622     steps=  126 RMS= 0.69351E-02 Markov E=    -120.754798704920     t=     2730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45121 E=    -120.128627441648     steps=   95 RMS= 0.65523E-02 Markov E=    -120.754798704920     t=     2730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45122 E=    -120.554985878080     steps=   77 RMS= 0.64444E-02 Markov E=    -120.754798704920     t=     2730.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45123 E=    -120.779645749636     steps=   96 RMS= 0.77814E-02 Markov E=    -120.754798704920     t=     2730.1
guidesymopt> initial guidesym value for identity orientation=    -20.82488519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85872686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82521275     iterations=    21 aa    -0.621222        -1.37609       -0.587494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26809235     iterations=    26 aa     0.106335       -0.993130        -1.32794    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32081500     iterations=     8 aa      1.78882        -2.21020        -1.57597    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32081500     iterations=    23 aa      2.19417        -1.32019        -1.38861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03930343     iterations=     9 aa      2.78709        -1.45466        0.944336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65378161     iterations=    12 aa     0.389560       -0.548337        0.480783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82521275     iterations=    12 aa     0.687529        -1.37814        0.840542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48029472     iterations=     9 aa      1.83631       -0.308767E-02     1.36926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.26809235     iterations=    33 aa     -2.06065        0.895544        0.366116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92087432     iterations=     9 aa     0.193513         1.12375        -2.01815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70612182     iterations=    12 aa     0.905619        0.189165       -0.289192E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85872686     iterations=    10 aa     -2.17962        -2.16196       -0.205015E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65378161     iterations=    12 aa     0.890648        0.104236         2.51161    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32081500     iterations=     8 aa    -0.519387       -0.886364        0.451990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03930343     iterations=    12 aa     -2.30831        -1.13151       -0.304656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26809235     iterations=    12 aa     -2.30171        0.242322        0.684933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81955501     iterations=    13 aa     0.574172        0.677432       -0.371862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11707368     iterations=     8 aa      1.14617       -0.634875        -2.29976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43891938     iterations=     8 aa     0.241666        -1.96521        -2.33429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94503400     iterations=    13 aa     -2.16542        -1.61247        -1.54350    
guidesymopt> BEST orientation guidesym value     -21.32081500     for aa      2.194173059        -1.320185987        -1.388609701     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7796457     RMS=    0.7781438119E-02
guidesymcheck> mean and sd:         0.4122684845        0.3197247037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6366813707        1.6366813707       -3.5937816575
guidesymcheck> mean and sd:         0.4237039766        0.3105759094 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45124 E=    -120.943097320863     steps=   73 RMS= 0.61774E-02 Markov E=    -120.779645749636     t=     2730.2
guidesymopt> initial guidesym value for identity orientation=    -20.98750644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05543728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73799547     iterations=    15 aa    -0.934146       -0.799667        -1.04646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24392265     iterations=    13 aa    -0.658908         2.21873       -0.862237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21725772     iterations=     7 aa    -0.807174         2.07991       -0.196273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17126477     iterations=    10 aa     0.611832E-01     1.08931        -1.13159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96863086     iterations=     6 aa     0.122503         1.62320         1.81402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05543728     iterations=     9 aa     -1.91655         2.56052       -0.132811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01551420     iterations=     8 aa     -1.05458        -1.12816       -0.989944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08491182     iterations=    11 aa      1.93278        -1.13060        0.860693E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83310329     iterations=    10 aa      1.50475         1.01822        0.364533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88535126     iterations=     7 aa    -0.692828         1.97280         1.08218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92917193     iterations=    14 aa    -0.199557        -2.73618       -0.585493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17126477     iterations=     7 aa      1.19193        0.885776        -2.62780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23844601     iterations=    11 aa     -2.33337        0.747247        -1.17302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05543728     iterations=    13 aa      1.55117         2.84645        0.317817E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67317724     iterations=    11 aa     -1.71320       -0.454756        0.334721    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26791466     iterations=    12 aa     -2.30454         1.89121       -0.898992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70064288     iterations=    13 aa    -0.312103E-01   -0.554627         1.84616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92917193     iterations=     9 aa    -0.451340        -2.73607       -0.632974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76116925     iterations=    22 aa     -1.25606         1.10324        -1.03809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93635996     iterations=    14 aa    -0.914375        0.288885        -2.54428    
guidesymopt> BEST orientation guidesym value     -21.26791466     for aa     -2.304539504         1.891208240       -0.8989917611     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9430973     RMS=    0.6177352468E-02
guidesymcheck> mean and sd:         0.4503589033        0.4596314570 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        2.3261270159        2.3261270159       -3.6983764589
      45        2.3455647893        2.3455647893       -3.7024306385
guidesymcheck> suggest replacing atom       45 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45125 E=     -119.6680048787 steps=  120 RMS= 0.76872E-02                               t=     2730.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45126 E=     -120.0840097058 steps=   79 RMS= 0.64535E-02                               t=     2730.3
guidesymcheck> mean and sd:         0.4492482225        0.4209912501 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1134722536        4.4590370429       -3.7378144811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45127 E=    -119.921502875083     steps=  159 RMS= 0.56429E-02 Markov E=    -120.943097320863     t=     2730.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45128 E=    -120.222594649139     steps=   83 RMS= 0.48556E-02 Markov E=    -120.943097320863     t=     2730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45129 E=    -118.959560230494     steps=  106 RMS= 0.77577E-02 Markov E=    -120.943097320863     t=     2730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45130 E=    -118.626747605698     steps=   91 RMS= 0.77545E-02 Markov E=    -120.943097320863     t=     2730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45131 E=    -121.036577510773     steps=   52 RMS= 0.56803E-02 Markov E=    -120.943097320863     t=     2730.6
guidesymopt> initial guidesym value for identity orientation=    -20.91216578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97857808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93260350     iterations=    11 aa      1.26646         1.29252        -1.22712    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48048151     iterations=    10 aa    -0.838276       -0.588571       -0.351528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.31970432     iterations=    12 aa     0.810654       -0.489688        0.431877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69490496     iterations=    13 aa     0.857433        0.409492        0.385193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83631969     iterations=    13 aa    -0.864177         1.20068        -1.20740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97857808     iterations=     8 aa      3.13637        0.618481        0.154321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07509475     iterations=    15 aa      1.34928         2.54975         1.43191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.31970432     iterations=    14 aa      1.07988        0.296395         1.90878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09963104     iterations=     8 aa    -0.969583        0.442306        0.261259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14995227     iterations=    10 aa     -1.31567       -0.620075        -3.01199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21155839     iterations=     8 aa      1.15788       -0.648373        -2.41332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89026543     iterations=    19 aa     0.921037         1.08168        0.797326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09963104     iterations=    12 aa      1.87338         1.64405         1.40800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82391824     iterations=     8 aa    -0.559631       -0.693628        0.831883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93260350     iterations=     9 aa     0.388532        -1.44830        0.341153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.31970432     iterations=    11 aa     0.981760       -0.166310         1.12284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18187086     iterations=    17 aa     -1.00051        -2.36823        0.247211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97857808     iterations=    22 aa     0.161267       -0.405701E-01    -2.92263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.31970432     iterations=    12 aa     0.806767       -0.495145        0.418836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87279153     iterations=    10 aa      2.64346        -1.14624        -1.05331    
guidesymopt> BEST orientation guidesym value     -21.48048151     for aa    -0.8382755641       -0.5885713221       -0.3515278940     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0365775     RMS=    0.5680253711E-02
guidesymcheck> mean and sd:         0.4146876813        0.3154868871 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4013839636        0.3069089176 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.3358717285        2.0365540187       -3.6180051814
      60        1.4407945743        1.9329324942       -3.6294681964
guidesymcheck> suggest replacing atom       60 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45132 E=     -120.2184202100 steps=   93 RMS= 0.43099E-02                               t=     2730.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45133 E=     -119.5037872915 steps=   55 RMS= 0.68560E-02                               t=     2730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45134 E=    -118.194957659962     steps=  208 RMS= 0.68353E-02 Markov E=    -121.036577510773     t=     2730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45135 E=    -120.460744370315     steps=   84 RMS= 0.78169E-02 Markov E=    -121.036577510773     t=     2730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45136 E=    -119.723617862323     steps=  104 RMS= 0.59213E-02 Markov E=    -121.036577510773     t=     2731.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45137 E=    -120.795007275645     steps=  246 RMS= 0.77861E-02 Markov E=    -121.036577510773     t=     2731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45138 E=    -120.102549061380     steps=   93 RMS= 0.67421E-02 Markov E=    -121.036577510773     t=     2731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45139 E=    -120.192108765760     steps=  121 RMS= 0.67898E-02 Markov E=    -121.036577510773     t=     2731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45140 E=    -119.233441025254     steps=  134 RMS= 0.73262E-02 Markov E=    -121.036577510773     t=     2731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45141 E=    -119.362946737007     steps=   84 RMS= 0.67338E-02 Markov E=    -121.036577510773     t=     2731.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45142 E=    -119.143914168952     steps=   99 RMS= 0.66579E-02 Markov E=    -121.036577510773     t=     2731.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45143 E=    -119.374358629884     steps=  169 RMS= 0.58234E-02 Markov E=    -121.036577510773     t=     2731.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45144 E=    -120.688765568966     steps=   66 RMS= 0.52492E-02 Markov E=    -121.036577510773     t=     2731.6
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45145 E=    -119.493498916538     steps=  112 RMS= 0.66731E-02 Markov E=    -121.036577510773     t=     2731.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45146 E=    -119.483175640717     steps=  104 RMS= 0.64116E-02 Markov E=    -121.036577510773     t=     2731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45147 E=    -120.750866171434     steps=   56 RMS= 0.61649E-02 Markov E=    -121.036577510773     t=     2731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45148 E=    -120.916754519119     steps=   63 RMS= 0.48590E-02 Markov E=    -121.036577510773     t=     2731.8
guidesymopt> initial guidesym value for identity orientation=    -21.04513499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15570476    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15570476     iterations=     8 aa     0.704532E-01    0.878593E-01   -0.541963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09235074     iterations=    10 aa    -0.416882        -1.02983         2.08162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76731886     iterations=     8 aa     -1.54486        -1.70290        0.648114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09235074     iterations=    15 aa      1.88543        -1.40025       -0.723975    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42955482     iterations=    13 aa     0.446668       -0.845207       -0.542858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.24236007     iterations=    12 aa     -1.28184       -0.518694         2.45056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09235074     iterations=    10 aa    -0.728132        0.685547        -1.49485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.34642937     iterations=    17 aa     0.144665        0.589079        0.970283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99252068     iterations=    14 aa     -2.02801       -0.312782        -2.14220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.34642937     iterations=    16 aa     0.237278        0.543003        0.638384    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42955482     iterations=    20 aa    -0.613212        -1.08038        -2.34488    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42955482     iterations=    17 aa     -2.37854       -0.473661         1.03217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24236007     iterations=    10 aa     0.100424         1.08031        -1.20744    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.42955482     iterations=    12 aa     0.800756       -0.511970        0.410378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.33960154     iterations=     8 aa     0.935652        0.379127       -0.739910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00422162     iterations=     8 aa     -1.65363       -0.636167       -0.259179E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98650189     iterations=     8 aa     0.873916E-01    0.615991        -1.85196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05112177     iterations=     7 aa    -0.987853E-01    -1.46531        0.147826    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42955482     iterations=    11 aa     0.931313E-01     2.35112       -0.876885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82487595     iterations=    20 aa     -1.31681         1.17377         1.80649    
guidesymopt> BEST orientation guidesym value     -21.42955482     for aa     0.9313133032E-01     2.351123360       -0.8768847811     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9167545     RMS=    0.4859019991E-02
guidesymcheck> mean and sd:         0.4340078598        0.3183716659 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4448325165        0.3487961388 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.4923914125        1.5216832879       -3.3909500017
      45        1.7174424592        2.4081930546       -3.7056327743
guidesymcheck> suggest replacing atom       45 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45149 E=     -120.1645041125 steps=   86 RMS= 0.58815E-02                               t=     2731.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45150 E=     -120.3598949802 steps=   88 RMS= 0.75725E-02                               t=     2731.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45151 E=    -119.502523689502     steps=   88 RMS= 0.63488E-02 Markov E=    -120.916754519119     t=     2731.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45152 E=    -120.375251422647     steps=   88 RMS= 0.70084E-02 Markov E=    -120.916754519119     t=     2732.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45153 E=    -119.258549536566     steps=  106 RMS= 0.62677E-02 Markov E=    -120.916754519119     t=     2732.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45154 E=    -120.916294604268     steps=   53 RMS= 0.70229E-02 Markov E=    -120.916754519119     t=     2732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45155 E=    -119.952862682922     steps=  107 RMS= 0.70700E-02 Markov E=    -120.916294604268     t=     2732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45156 E=    -120.888818810659     steps=   94 RMS= 0.57388E-02 Markov E=    -120.916294604268     t=     2732.2
guidesymopt> initial guidesym value for identity orientation=    -21.14548296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36330461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01432948     iterations=     8 aa      1.60984         2.09268         1.68159    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45814526     iterations=    21 aa    -0.226728E-01    -1.08389         1.41390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02138938     iterations=    23 aa      2.34278       -0.441928        -2.16185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.36330461     iterations=    15 aa     -1.86002        -1.77971        -1.43547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17174725     iterations=    11 aa     -2.25421        0.191332        0.494358    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45814526     iterations=    10 aa     -1.62669         2.12043         1.42513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.38333976     iterations=    17 aa      1.24084         2.27950        -1.24997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83463528     iterations=     9 aa     0.427669       -0.338393       -0.995012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17174725     iterations=    11 aa    -0.831959         2.16199       -0.713473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.23409409     iterations=    12 aa     0.826139        0.418918E-01     1.13888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02138938     iterations=     8 aa      2.16326        0.101661        -1.93647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.38333976     iterations=    11 aa     -1.84360        -2.22519         1.44666    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.46843991     iterations=    14 aa     0.928901        0.380297       -0.681263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.38333976     iterations=    11 aa    -0.996161         1.99698       -0.348895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.37196144     iterations=    11 aa     0.766409        -2.48577        0.856863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.36330461     iterations=    15 aa     -1.17874        -2.07788        -1.19940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02138938     iterations=    11 aa      1.46864         1.07368        -1.19695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02347364     iterations=     9 aa      1.69213         1.66541        0.799003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02138938     iterations=    19 aa     -1.19877         1.38582         1.24208    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04702412     iterations=    12 aa    -0.979273         1.05702       -0.897616    
guidesymopt> BEST orientation guidesym value     -21.46843991     for aa     0.9289007977        0.3802969401       -0.6812631887     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8888188     RMS=    0.5738840502E-02
guidesymcheck> mean and sd:         0.4161969303        0.3215508654 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3969410248        0.2918893532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45157 E=    -120.886910752111     steps=   76 RMS= 0.59070E-02 Markov E=    -120.888818810659     t=     2732.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45158 E=    -119.820564513758     steps=  102 RMS= 0.77833E-02 Markov E=    -120.886910752111     t=     2732.3
guidesymopt> initial guidesym value for identity orientation=    -21.04955375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39227586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.28384491     iterations=    10 aa    -0.450253E-01    0.139850        0.306062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.28384491     iterations=    22 aa    -0.184704        0.389094E-01     2.40466    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42521544     iterations=    13 aa     0.175916         2.32377       -0.830073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.27252534     iterations=    10 aa     0.289070        -1.11231         1.95682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.30167416     iterations=    23 aa     0.347051         1.06822        0.978060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28384491     iterations=    25 aa    -0.217722       -0.164382E-01     2.96839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79313818     iterations=     9 aa      1.10768        -2.57192        0.731269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27252534     iterations=    13 aa      2.34682       -0.300360       -0.939878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.39227586     iterations=    18 aa      2.42311        0.816696         1.31783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.28384491     iterations=    17 aa    -0.121296        0.103242         1.41221    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.39227586     iterations=     9 aa     0.448796         1.06762        -1.82272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73223903     iterations=    10 aa    -0.636767       -0.208066         1.22208    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42521544     iterations=     8 aa      1.13858        0.563102         2.41191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96710792     iterations=    12 aa      1.18200        -1.41625       -0.832734    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42521544     iterations=     8 aa    -0.251218        -1.05693        -1.69561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.39227586     iterations=    14 aa    -0.761003        0.642205        0.480019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.39227586     iterations=    14 aa     -2.41110        -1.46472        -1.51126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.39227586     iterations=    10 aa      1.98785       -0.976875        0.576082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91677251     iterations=     9 aa    -0.825126       -0.647927         1.79318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65707016     iterations=     7 aa     -2.48191        -1.08765        0.341126    
guidesymopt> BEST orientation guidesym value     -21.42521544     for aa      1.138583207        0.5631022899         2.411907199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8205645     RMS=    0.7783338318E-02
guidesymcheck> mean and sd:         0.4236105430        0.3124792316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8619889946        1.8619889946       -3.7128372523
guidesymcheck> mean and sd:         0.4473595743        0.3139493340 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45159 E=    -119.988737994772     steps=   82 RMS= 0.75390E-02 Markov E=    -119.820564513758     t=     2732.4
guidesymopt> initial guidesym value for identity orientation=    -20.71254220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76481392    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87314257     iterations=    10 aa      1.12743        0.717888        0.499525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04564594     iterations=     9 aa     0.877932        0.220612         1.56398    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06292658     iterations=    12 aa     -2.15036         1.68150        -1.40679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52448252     iterations=    13 aa     -1.07859        0.988006        0.879055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75376679     iterations=     9 aa    -0.366659        -2.26060        -1.86886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71719788     iterations=     8 aa     0.246049        -2.39753       -0.225229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58118670     iterations=     6 aa     -2.29556       -0.557928        -1.22420    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18161150     iterations=    11 aa      1.33285         1.57498        0.258158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04532283     iterations=    13 aa      2.35816        0.184109        0.914003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52448252     iterations=     9 aa     -1.51137        0.519507         1.53006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49042308     iterations=     9 aa      1.70671        0.435291         2.32676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82972867     iterations=     9 aa      1.42941        -1.04717         1.43763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44480227     iterations=    16 aa      1.34517       -0.976920        0.515526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58971690     iterations=    13 aa      1.20770         1.81595         1.39621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87314257     iterations=    24 aa      1.22981        0.484481        0.174288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06292658     iterations=    13 aa     0.924935        0.347272       -0.867291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04532283     iterations=    14 aa     -2.05892        -1.93791        -1.44510    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.30791093     iterations=     9 aa    -0.866531E-01    -1.03270        -1.52203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87314257     iterations=    18 aa     -1.75934        0.816431       -0.977846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04532283     iterations=    13 aa    -0.708402        0.626887        0.100094    
guidesymopt> BEST orientation guidesym value     -21.30791093     for aa    -0.8665305755E-01    -1.032696786        -1.522030538     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9887380     RMS=    0.7539037357E-02
guidesymcheck> mean and sd:         0.4419419067        0.3276616261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7906978202        1.7906978202       -3.7685553145
guidesymcheck> mean and sd:         0.4500399056        0.3134897210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45160 E=    -120.006870563019     steps=   63 RMS= 0.66735E-02 Markov E=    -119.988737994772     t=     2732.5
guidesymopt> initial guidesym value for identity orientation=    -20.76253843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35563677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.14035550     iterations=    21 aa     -1.09917       -0.768498E-01     1.85432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91617171     iterations=    10 aa     0.315628         1.54374         1.81781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14035550     iterations=    12 aa    -0.757889        0.568129        0.555108    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35563677     iterations=    15 aa     -1.10070        0.805821        -2.54124    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35563677     iterations=    18 aa    -0.937852         2.30468         1.21377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02014712     iterations=     8 aa      1.27357        -2.47238        0.893956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66318609     iterations=     6 aa      1.72312       -0.669793        0.136036    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35563677     iterations=    12 aa     -1.03696       -0.137546        -1.20937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03437346     iterations=     6 aa     -1.30959        -1.64783        0.184161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96247946     iterations=    12 aa     0.749439       -0.920291        -2.01766    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14035550     iterations=    15 aa     0.390055        -2.22008       -0.498052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14035550     iterations=    16 aa     -1.00192        0.196949         1.37927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83414903     iterations=    11 aa    -0.864660E-01    0.156865         2.09571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26654407     iterations=    11 aa     0.495114         2.36433       -0.998039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26654407     iterations=    11 aa      1.51686         2.16723        -1.30911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77834518     iterations=     6 aa     -1.28454        0.312164E-02    -2.46914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14035550     iterations=    30 aa      2.09547       -0.884655        0.593200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90928478     iterations=    14 aa    -0.482587E-01   -0.124778        -1.67656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14035550     iterations=     8 aa    -0.261811        -2.31802       -0.793048    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35563677     iterations=    17 aa    -0.400299       -0.913034        0.669284    
guidesymopt> BEST orientation guidesym value     -21.35563677     for aa      1.689441698         1.358953658       -0.1328486155     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0068706     RMS=    0.6673482308E-02
guidesymcheck> mean and sd:         0.4387305883        0.3157565385 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444677165        0.3227153955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45161 E=    -120.061833314516     steps=   68 RMS= 0.79882E-02 Markov E=    -120.006870563019     t=     2732.6
guidesymopt> initial guidesym value for identity orientation=    -20.93513810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97305996    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03369750     iterations=    21 aa    -0.105066       -0.772863        -1.50677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24865425     iterations=    13 aa     -2.06822         1.22077        -1.38329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78275720     iterations=    10 aa      1.77175       -0.308293        0.262260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93691559     iterations=    11 aa      1.21061        -1.04591         1.43832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74658587     iterations=    11 aa      2.38658         1.14163        0.687127E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11180049     iterations=    16 aa    -0.405969       -0.989735        -1.90383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63386980     iterations=    10 aa    -0.483079         1.54325       -0.299753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73056822     iterations=     6 aa     0.332342         1.42587       -0.993763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05007463     iterations=    14 aa     -1.12077        -1.19267        -2.98821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11274666     iterations=    13 aa     0.196140        -2.10613       -0.397589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67760098     iterations=    11 aa     0.315584        0.990957       -0.173130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93496794     iterations=    10 aa     -1.83439       -0.210204       -0.150944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93496794     iterations=     9 aa     -1.56673        -1.02682        0.497977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97305996     iterations=     8 aa     -2.98109       -0.836615        0.307648E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24865425     iterations=     9 aa    -0.674772        -2.00305        0.698449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14125466     iterations=    14 aa    -0.254169       -0.897475        0.826117    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60395203     iterations=     8 aa     -2.03160        0.234465         1.51753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14125466     iterations=     8 aa     0.976281         2.03165        0.294640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14125466     iterations=     9 aa    -0.320265       -0.866113        0.681211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67088116     iterations=     8 aa     0.333844       -0.272758        -1.44896    
guidesymopt> BEST orientation guidesym value     -21.24865425     for aa    -0.6747721247        -2.003054798        0.6984493135     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0618333     RMS=    0.7988209618E-02
guidesymcheck> mean and sd:         0.4708022050        0.3370764567 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4764247840        0.3552850127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6426045757        1.7382576561       -3.5405898362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45162 E=    -119.896315809871     steps=  110 RMS= 0.72905E-02 Markov E=    -120.061833314516     t=     2732.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45163 E=    -119.978831319029     steps=   68 RMS= 0.63900E-02 Markov E=    -120.061833314516     t=     2732.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45164 E=    -119.915654256687     steps=   69 RMS= 0.46366E-02 Markov E=    -120.061833314516     t=     2732.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45165 E=    -118.777259006663     steps=   78 RMS= 0.66013E-02 Markov E=    -120.061833314516     t=     2732.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45166 E=    -119.481514420012     steps=  130 RMS= 0.75329E-02 Markov E=    -120.061833314516     t=     2732.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45167 E=    -118.717908017670     steps=   82 RMS= 0.65739E-02 Markov E=    -120.061833314516     t=     2732.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45168 E=    -118.358951003736     steps=   91 RMS= 0.75510E-02 Markov E=    -120.061833314516     t=     2733.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45169 E=    -119.730402857968     steps=  156 RMS= 0.69443E-02 Markov E=    -120.061833314516     t=     2733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45170 E=    -119.779302211448     steps=   97 RMS= 0.77928E-02 Markov E=    -120.061833314516     t=     2733.1
guidesymopt> initial guidesym value for identity orientation=    -20.98107290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52936035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84043058     iterations=     9 aa      1.42387        -1.11548       -0.560401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15505017     iterations=    14 aa     -1.74663        -2.46573        0.326983E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.42935875     iterations=     9 aa     0.382182        0.986062        -1.89427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02200529     iterations=    13 aa     -1.73083       -0.594538       -0.101460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78218187     iterations=     8 aa     -1.25446         1.79206        -1.15142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75403130     iterations=    12 aa     0.286255         1.99123        0.197359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14340250     iterations=    12 aa     -2.57607         1.76592         1.38454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57254085     iterations=    10 aa    -0.815239        -1.70417        -1.13217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73885396     iterations=    16 aa      2.30526         1.80018        0.709437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86791444     iterations=     8 aa      1.73456        -2.41230       -0.789161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73885396     iterations=     9 aa      2.57514       -0.707604        0.241024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54778603     iterations=     9 aa     0.959912       -0.961497        0.642968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14340250     iterations=     9 aa    -0.254146       -0.903266         1.22104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90808902     iterations=     7 aa     0.377611       -0.609374       -0.270841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90808902     iterations=     6 aa     0.962321         2.48316       -0.870162    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.52936035     iterations=    15 aa     0.853076        0.635562       -0.164084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74705162     iterations=    18 aa     -1.31765       -0.153928        0.419668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.42935875     iterations=    11 aa      2.46243        0.149247        0.974940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78126897     iterations=     8 aa     0.615233        -1.97921        -1.91729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15782273     iterations=    10 aa     0.289771       -0.998650       -0.949081    
guidesymopt> BEST orientation guidesym value     -21.52936035     for aa     0.8530763086        0.6355618194       -0.1640837367     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7793022     RMS=    0.7792798182E-02
guidesymcheck> mean and sd:         0.3938137733        0.2575069195 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3839701159        0.2470783295 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45171 E=    -119.503425229992     steps=  187 RMS= 0.75112E-02 Markov E=    -119.779302211448     t=     2733.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45172 E=    -119.479685701240     steps=   79 RMS= 0.66166E-02 Markov E=    -119.779302211448     t=     2733.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45173 E=    -119.453841149362     steps=   67 RMS= 0.56030E-02 Markov E=    -119.779302211448     t=     2733.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45174 E=    -119.492242129170     steps=  111 RMS= 0.60985E-02 Markov E=    -119.779302211448     t=     2733.4
guidesymopt> initial guidesym value for identity orientation=    -20.65246868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33545839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38047998     iterations=     9 aa     0.437227         1.42947        -1.07607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52703190     iterations=    11 aa     -1.71351        0.611955         2.68894    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33545839     iterations=    12 aa     0.957073        0.468809       -0.666697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66184647     iterations=    10 aa    -0.220703        -1.44820       -0.151254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85883719     iterations=    12 aa      1.61924         1.53779        0.420376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90448099     iterations=    10 aa      1.42730         2.57881         1.90298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79669423     iterations=     8 aa     0.156604       -0.131740E-01    -1.74732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41630073     iterations=    17 aa      1.01211        -1.05778        0.826391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52703190     iterations=     9 aa      1.53973       -0.237539        -2.23337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78969526     iterations=     9 aa     -1.41490        0.506027        -2.13052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91490313     iterations=     7 aa      2.41530         2.07113       -0.199812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42151201     iterations=    14 aa    -0.943168         2.40294         2.01800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99436372     iterations=    15 aa      1.95816         1.05410       -0.384827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79669423     iterations=    17 aa     0.129878        0.557732E-01   -0.770088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66184647     iterations=     6 aa     -1.25202         1.33683         1.19214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25071367     iterations=    13 aa    -0.858207        0.470186        0.382991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49303501     iterations=    13 aa     -1.35187        0.743613E-01    0.542750    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33545839     iterations=    20 aa      1.10643        0.170243        -1.21017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89896785     iterations=    26 aa      1.08512        0.157084E-01     1.44500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99436372     iterations=     7 aa     -1.05652       -0.154610E-02    -1.53705    
guidesymopt> BEST orientation guidesym value     -21.33545839     for aa     0.9570725903        0.4688090094       -0.6666974123     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4922421     RMS=    0.6098472488E-02
guidesymcheck> mean and sd:         0.3924889241        0.3115774293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4584647834        1.4584647834       -3.3963488017
guidesymcheck> mean and sd:         0.3864332594        0.2871578543 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45175 E=    -120.055991114398     steps=  141 RMS= 0.77159E-02 Markov E=    -119.492242129170     t=     2733.5
guidesymopt> initial guidesym value for identity orientation=    -20.19079591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32697341    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90636707     iterations=    16 aa      1.01250        0.271057       -0.987856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22648625     iterations=    10 aa     0.541802        -2.59695       -0.575761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73703299     iterations=    12 aa     -1.18843       -0.409439         2.23166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73703299     iterations=    10 aa    -0.978853        0.329942         1.06852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09034427     iterations=    10 aa    -0.295530        -2.20623        -1.81306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19972633     iterations=    11 aa    -0.788938         1.57286        0.955404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66591282     iterations=     9 aa    -0.963834        0.277536        -1.64644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66245813     iterations=    15 aa     0.385474        -1.08819         2.10749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73703299     iterations=    10 aa      1.24771        0.871808        -2.85277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66245813     iterations=     9 aa    -0.147490         2.38448        0.920091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66591282     iterations=    19 aa    -0.247985       -0.922455         1.30227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93297525     iterations=     9 aa     0.627080        -1.64277        0.327619E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24023110     iterations=     8 aa     -1.49623       -0.951907        0.989833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92086002     iterations=     8 aa     0.746889        -1.03515        -1.71732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19972633     iterations=     6 aa      2.23731       -0.210647        -2.03552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66591282     iterations=    17 aa     -1.20374         2.44971         1.27554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21056439     iterations=    18 aa    -0.840062       -0.273007         1.10671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19585563     iterations=    11 aa     -2.38704        0.901524       -0.479815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66245813     iterations=     8 aa    -0.542687       -0.761022        0.361871    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24023110     iterations=     7 aa    -0.292370         2.10232        -1.86413    
guidesymopt> BEST orientation guidesym value     -20.90636707     for aa      1.012497481        0.2710572988       -0.9878556055     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0559911     RMS=    0.7715892491E-02
guidesymcheck> mean and sd:         0.3947897872        0.2418606852 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4174617330        0.2872602388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3673181571        2.0315788844       -2.9198929086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45176 E=    -120.061162308229     steps=  163 RMS= 0.75353E-02 Markov E=    -120.055991114398     t=     2733.7
guidesymopt> initial guidesym value for identity orientation=    -20.05654283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58991071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98497914     iterations=     6 aa    -0.622980        -1.69704        -2.35198    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83471139     iterations=    13 aa    -0.540609E-01     1.15281         1.46506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04675512     iterations=    11 aa     0.450285        0.415102        -2.02520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18786845     iterations=    15 aa     -1.64612       -0.848499E-01    -2.03443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20057786     iterations=    11 aa    -0.701860         1.53481        -1.46597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92217504     iterations=     9 aa    -0.824966        0.900933         1.23569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60614559     iterations=    10 aa     -1.06866       -0.114064         1.68852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99198939     iterations=     8 aa      1.54791        -1.14913        -1.04620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98809397     iterations=     9 aa    -0.117072        -2.67445        -1.75493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16182543     iterations=    13 aa      1.78466        -2.06197        0.950655    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83471139     iterations=    12 aa     0.928919        0.501476       -0.559954    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83471139     iterations=    18 aa     0.928300        0.502399       -0.558058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60614559     iterations=    11 aa      1.60920        -1.50650        0.694915E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16511284     iterations=    13 aa     0.127813       -0.160544         2.42415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04675512     iterations=     8 aa     -2.96383       -0.661592       -0.791475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02969664     iterations=     7 aa      2.25557       -0.334867        -2.14512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92448689     iterations=    10 aa    -0.709668        -1.10921        -1.31458    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83471139     iterations=    13 aa     0.177479        -2.26302        0.972701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71944643     iterations=    10 aa      1.12737        0.130941         1.59395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08206108     iterations=    12 aa     -1.36324        -2.22142        -2.03995    
guidesymopt> BEST orientation guidesym value     -20.83471139     for aa    -0.5406094796E-01     1.152810960         1.465064144     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0611623     RMS=    0.7535290057E-02
guidesymcheck> mean and sd:         0.4266799423        0.2884857879 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4364859451        0.3237240482 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.4277877888        1.9896532106       -2.8723391431
      55        1.5003682067        1.6936822413       -3.6483605228
guidesymcheck> suggest replacing atom       55 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45177 E=     -118.8746035012 steps=   65 RMS= 0.61287E-02                               t=     2733.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45178 E=     -119.6480275646 steps=   98 RMS= 0.51899E-02                               t=     2733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45179 E=    -119.627035396935     steps=   96 RMS= 0.71487E-02 Markov E=    -120.061162308229     t=     2733.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45180 E=    -120.285717571043     steps=  161 RMS= 0.65185E-02 Markov E=    -120.061162308229     t=     2733.9
guidesymopt> initial guidesym value for identity orientation=    -20.09759184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92365392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24498596     iterations=    11 aa    -0.593312        -2.58898       -0.495260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18444251     iterations=    10 aa    -0.608528         2.94754        0.133466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27108798     iterations=    18 aa     -1.75555       -0.276104        0.377389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58247365     iterations=     8 aa      1.73344        -1.88337        -1.19931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58247365     iterations=    15 aa      2.12891        0.616181       -0.115300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99340214     iterations=    17 aa     -1.67722       -0.834072        -1.36822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30893540     iterations=     9 aa      1.08804        -1.37765        -1.12939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17491188     iterations=     9 aa    -0.280034         2.98957       -0.652224E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18444251     iterations=     7 aa    -0.199744        0.188514E-02    -2.35887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25075733     iterations=    12 aa      2.50591       -0.189138        -1.93574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20658011     iterations=    10 aa    -0.555424        -2.93724        0.423568E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98484994     iterations=     9 aa    -0.403169        -2.13379        0.688386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58247365     iterations=    15 aa    -0.856017         2.61865         1.37487    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98484994     iterations=    13 aa      1.04217        0.320930       -0.912472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35290253     iterations=     8 aa      1.39405         1.10674       -0.659922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99340214     iterations=     6 aa      1.33482        0.907892        -1.27351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52021569     iterations=    12 aa     -2.46998       -0.692204         1.03176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15565437     iterations=     7 aa    -0.404222E-02     1.23219        0.237098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25075733     iterations=    15 aa    -0.671128         1.74410        0.584049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57543808     iterations=    21 aa      2.46474         1.71181        -1.56218    
guidesymopt> BEST orientation guidesym value     -20.98484994     for aa      1.042169968        0.3209295620       -0.9124720990     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2857176     RMS=    0.6518453874E-02
guidesymcheck> mean and sd:         0.4056805773        0.2926034250 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.3404376402        1.3404376402       -3.6262493578
      50        1.5104847265        1.5104847265       -3.5832998002
guidesymcheck> suggest replacing atom       50 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45181 E=     -118.4742326757 steps=   84 RMS= 0.74453E-02                               t=     2734.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45182 E=     -119.0367909489 steps=   54 RMS= 0.73901E-02                               t=     2734.1
guidesymcheck> mean and sd:         0.4112550962        0.3133347588 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4596659647        1.6362273659       -3.3197378373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45183 E=    -119.502007754322     steps=  120 RMS= 0.57525E-02 Markov E=    -120.285717571043     t=     2734.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45184 E=    -119.212761262228     steps=  140 RMS= 0.58148E-02 Markov E=    -120.285717571043     t=     2734.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45185 E=    -119.811598745514     steps=  143 RMS= 0.72049E-02 Markov E=    -120.285717571043     t=     2734.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45186 E=    -119.598478398469     steps=   84 RMS= 0.65187E-02 Markov E=    -120.285717571043     t=     2734.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45187 E=    -119.464450509243     steps=  129 RMS= 0.79439E-02 Markov E=    -120.285717571043     t=     2734.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45188 E=    -120.227267406752     steps=   69 RMS= 0.71379E-02 Markov E=    -120.285717571043     t=     2734.4
guidesymopt> initial guidesym value for identity orientation=    -20.36191503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89657546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89657546     iterations=     8 aa     0.131651        -1.01742        -1.13280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34211212     iterations=     9 aa     -1.20769       -0.791917       -0.619548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29108852     iterations=     9 aa     -1.01519        -1.03281        -1.26170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28832965     iterations=    16 aa     -1.36418       -0.722729         1.65915    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94798897     iterations=     8 aa    -0.198636         2.39154        0.945853    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24174222     iterations=    10 aa    -0.504641         1.16039         2.05863    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24174222     iterations=     7 aa     0.459642        0.928403        0.513290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46067109     iterations=    13 aa     -1.07150         1.29230        -1.35735    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93613950     iterations=    13 aa    -0.603810        -2.38777        -1.02419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47340256     iterations=    23 aa     -3.07636       -0.617817       -0.861138    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24174222     iterations=    12 aa     0.636054        0.802615        0.130308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46067109     iterations=    16 aa      1.10612        -1.44776        -1.34994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38004740     iterations=    15 aa    -0.975545E-01    0.961863        -1.93721    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47340256     iterations=    13 aa    -0.118670        0.537332       -0.370340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94798897     iterations=    11 aa    -0.182620       -0.974477         1.17342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94798897     iterations=     9 aa    -0.997224       -0.735783E-01    -1.24747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94798897     iterations=    11 aa      2.01450        -1.87547        -1.37723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20805127     iterations=     7 aa     0.161701        -1.68650        0.262500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89657546     iterations=    12 aa      1.12373        0.254723         1.90279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37091471     iterations=    21 aa      1.59570        -2.82414       -0.109691    
guidesymopt> BEST orientation guidesym value     -21.24174222     for aa     0.6360543248        0.8026148505        0.1303075560     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2272674     RMS=    0.7137901215E-02
guidesymcheck> mean and sd:         0.3994859595        0.3213618196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4776745481        1.4776745481       -3.5340810303
guidesymcheck> mean and sd:         0.3885637667        0.3046409915 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45189 E=    -117.902567992471     steps=   92 RMS= 0.72205E-02 Markov E=    -120.227267406752     t=     2734.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45190 E=    -120.110135873913     steps=   97 RMS= 0.65242E-02 Markov E=    -120.227267406752     t=     2734.6
guidesymopt> initial guidesym value for identity orientation=    -20.18143929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88741935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11113435     iterations=     8 aa     0.720837        0.427295        -2.76173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11764498     iterations=     9 aa      1.23357       -0.878190        0.684760    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89447960     iterations=    10 aa     -2.24063       -0.286551E-01   -0.931629    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89447960     iterations=    18 aa     -1.09246        -1.79425        0.256268    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89447960     iterations=     9 aa     -1.33176         2.77540        -1.66818    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89447960     iterations=    15 aa      1.21880       -0.640521        -2.28463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77651130     iterations=    12 aa     -2.31454       -0.269889        0.796273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88741935     iterations=    15 aa      2.34503       -0.119901        0.831160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11397856     iterations=    12 aa     -1.70413       -0.112710        -1.60580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27817175     iterations=    19 aa    -0.413312         2.02466         1.32973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10460282     iterations=    10 aa     -1.07253        -1.00925        -1.34510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10141760     iterations=     6 aa     -1.68977       -0.661527        -1.97341    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00287326     iterations=     6 aa    -0.985793        0.722996        -2.54652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88741935     iterations=    10 aa     -1.03559        0.208250E-01     1.49173    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00287326     iterations=    23 aa      2.42027       -0.411361       -0.930928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30987144     iterations=    10 aa      1.25248       -0.144911       -0.604808E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99345471     iterations=     7 aa    -0.784005        -1.01848         1.73135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88741935     iterations=    17 aa     -1.10052       -0.454843         2.22405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27817175     iterations=    13 aa     0.871406         1.63069        0.416233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07717535     iterations=     8 aa      1.45068        -1.56311        0.664351    
guidesymopt> BEST orientation guidesym value     -21.00287326     for aa    -0.9857927545        0.7229963899        -2.546518712     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1101359     RMS=    0.6524207363E-02
guidesymcheck> mean and sd:         0.4044962255        0.2729256106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3480988975        1.3480988975       -3.8411787877
guidesymcheck> mean and sd:         0.4009744440        0.2583496338 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45191 E=    -119.815087072886     steps=   60 RMS= 0.66110E-02 Markov E=    -120.110135873913     t=     2734.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45192 E=    -120.217695936942     steps=   63 RMS= 0.64787E-02 Markov E=    -120.110135873913     t=     2734.7
guidesymopt> initial guidesym value for identity orientation=    -20.26340191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82606415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82853064     iterations=    14 aa     0.124937        0.978031        -1.55940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32494065     iterations=     7 aa     -1.79280         2.37363        0.366827E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28416954     iterations=    12 aa     0.853891       -0.521335         1.22581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65399058     iterations=    20 aa    -0.282406        -1.08718        -1.84263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30049033     iterations=     5 aa     -1.34846        -1.26554        -1.00989    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82853064     iterations=    11 aa     0.333890        -2.30966       -0.592405    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91737549     iterations=     7 aa     -2.29115        0.936646        -1.23895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32853225     iterations=    13 aa     0.414705         1.81388        0.566945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32494065     iterations=    19 aa     0.128147       -0.114541        0.680368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13228343     iterations=     5 aa     0.119200        -2.98449       -0.103317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38733250     iterations=    11 aa    -0.620640        -3.15623        0.881049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65399058     iterations=    16 aa     -2.36182       -0.148594        0.939736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17944358     iterations=     8 aa      2.75793       -0.821788       -0.365230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33922677     iterations=    17 aa    -0.152621        -1.90684        0.329126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47697397     iterations=    18 aa     0.329944       -0.311180        -2.60352    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91737549     iterations=    24 aa      1.06117        -1.05234        -2.75051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66575661     iterations=    12 aa     0.881717       -0.300705        0.660068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66575661     iterations=    12 aa     0.804402       -0.442232        0.337322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82606415     iterations=    16 aa    -0.680620        0.776785        0.871025E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66575661     iterations=     8 aa    -0.167929        -1.07556        -1.91284    
guidesymopt> BEST orientation guidesym value     -20.91737549     for aa      1.061174764        -1.052344686        -2.750512824     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2176959     RMS=    0.6478654424E-02
guidesymcheck> mean and sd:         0.4409312356        0.3052454834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5395534538        1.5395534538       -3.5428141567
guidesymcheck> mean and sd:         0.4280094846        0.2788188715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4429017689        1.7944931798       -3.3349502162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45193 E=    -118.298351944769     steps=   96 RMS= 0.63583E-02 Markov E=    -120.217695936942     t=     2734.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45194 E=    -120.215515513657     steps=   64 RMS= 0.73757E-02 Markov E=    -120.217695936942     t=     2734.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45195 E=    -119.248056856286     steps=   85 RMS= 0.64759E-02 Markov E=    -120.215515513657     t=     2734.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45196 E=    -119.903641179643     steps=  116 RMS= 0.78740E-02 Markov E=    -120.215515513657     t=     2734.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45197 E=    -120.215053131486     steps=   64 RMS= 0.79102E-02 Markov E=    -120.215515513657     t=     2735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45198 E=    -118.867315536503     steps=   86 RMS= 0.79833E-02 Markov E=    -120.215053131486     t=     2735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45199 E=    -120.217053930275     steps=   78 RMS= 0.62773E-02 Markov E=    -120.215053131486     t=     2735.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45200 E=    -119.737071246968     steps=   90 RMS= 0.67198E-02 Markov E=    -120.217053930275     t=     2735.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45201 E=    -119.300939391816     steps=   85 RMS= 0.65595E-02 Markov E=    -120.217053930275     t=     2735.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45202 E=    -119.727378047066     steps=  136 RMS= 0.69988E-02 Markov E=    -120.217053930275     t=     2735.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45203 E=    -120.119992589355     steps=  101 RMS= 0.69585E-02 Markov E=    -120.217053930275     t=     2735.3
guidesymopt> initial guidesym value for identity orientation=    -20.51311759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95091346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86149616     iterations=    25 aa     -2.19149       -0.515521         1.03425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44967122     iterations=    17 aa     -1.48518        -1.11167        -1.60616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70260902     iterations=    13 aa    -0.501071        -2.88555        0.325132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93695949     iterations=     9 aa     -2.24203         1.22191        -1.54476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95091346     iterations=    10 aa     0.983968        0.511266       -0.584406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40686528     iterations=     8 aa     -2.74708         1.35080        0.207006    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32241638     iterations=    12 aa     -2.11600        0.435972       -0.531122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88168120     iterations=    10 aa     0.346784        0.984675        -1.92619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75618500     iterations=    12 aa     0.854674       -0.328719        0.622453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38037271     iterations=     7 aa     0.965585        0.920638       -0.929802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80011146     iterations=     7 aa    -0.962745E-01     2.46026        0.946492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45834452     iterations=     7 aa     0.517682        -1.97752        0.446432E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95091346     iterations=    10 aa    -0.312255         1.24247         1.78998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86149616     iterations=    15 aa     -1.01526         1.84670       -0.510581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86149616     iterations=     9 aa     0.370507        -1.07159        -1.05637    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95091346     iterations=    14 aa    -0.326679        -2.11322        0.746266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86149616     iterations=    13 aa    -0.147221         2.23588        -1.00803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70260902     iterations=     8 aa     0.280614        0.968603E-01   -0.438075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70260902     iterations=    12 aa      1.36794         3.08263       -0.282475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59652567     iterations=     8 aa     0.558421       -0.320679       -0.268971    
guidesymopt> BEST orientation guidesym value     -20.95091346     for aa     0.9839683924        0.5112663824       -0.5844060019     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1199926     RMS=    0.6958450569E-02
guidesymcheck> mean and sd:         0.4235615559        0.2604861936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4355094097        1.4355094097       -3.5380689493
guidesymcheck> mean and sd:         0.4484759458        0.2835991485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.3051184598        1.8111729241       -2.5481148848
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45204 E=    -119.814653042064     steps=  153 RMS= 0.73288E-02 Markov E=    -120.119992589355     t=     2735.4
guidesymopt> initial guidesym value for identity orientation=    -20.44161580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97676323    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63235678     iterations=    12 aa     0.404046         1.94902         2.00110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81242752     iterations=    30 aa    -0.337488       -0.734169        0.568694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33171544     iterations=    10 aa     -1.19501        -1.05275         2.10596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54614705     iterations=    10 aa     0.344192E-01    0.391220         1.24922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99785684     iterations=     6 aa      1.93735        0.217215       -0.120576    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97676323     iterations=    21 aa     0.817594        0.951327        -2.60076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63235678     iterations=    10 aa      1.30889       -0.983612        -1.03920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89182089     iterations=    17 aa    -0.243320        -2.39316        0.796583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59738882     iterations=    16 aa      1.25603         2.20439        -1.27974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81242752     iterations=    15 aa     0.992115       -0.784619         3.00081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54614705     iterations=     7 aa     -1.23874        -2.49265        0.132262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89182089     iterations=    14 aa     0.317662        0.858649        0.995877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46929710     iterations=    11 aa    -0.638115        0.834891E-01    0.372172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59738882     iterations=    22 aa     -2.26986        0.264665        0.806838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35702775     iterations=     8 aa     -2.46230        0.444208         1.83928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81242752     iterations=    23 aa      2.51419       -0.128074       -0.823125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81242752     iterations=     7 aa    -0.512470       -0.609836        0.617447E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97676323     iterations=    12 aa      2.45341        0.526878         1.04673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55262367     iterations=     9 aa     0.287185E-01   -0.137799        0.933434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46606702     iterations=    26 aa    -0.437412       -0.910245         1.32829    
guidesymopt> BEST orientation guidesym value     -20.97676323     for aa      1.492081540        -1.684859838        0.5192357258E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8146530     RMS=    0.7328849333E-02
guidesymcheck> mean and sd:         0.4278945309        0.3076082581 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4500694186        0.3783059801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0357140879        2.6482440011       -3.6028374767
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45205 E=    -119.393573068650     steps=   77 RMS= 0.73679E-02 Markov E=    -119.814653042064     t=     2735.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45206 E=    -119.227835889721     steps=  103 RMS= 0.72448E-02 Markov E=    -119.814653042064     t=     2735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45207 E=    -119.314732905043     steps=   84 RMS= 0.59864E-02 Markov E=    -119.814653042064     t=     2735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45208 E=    -118.687435156707     steps=  102 RMS= 0.60043E-02 Markov E=    -119.814653042064     t=     2735.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45209 E=    -119.832564177780     steps=   72 RMS= 0.69792E-02 Markov E=    -119.814653042064     t=     2735.7
guidesymopt> initial guidesym value for identity orientation=    -20.39764262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08666985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28115507     iterations=     6 aa    -0.310473        -1.40647         1.34898    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48214795     iterations=     8 aa      1.27722        0.866768         1.28334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43790291     iterations=    12 aa      2.10210        0.446895        -2.12596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82021473     iterations=    12 aa     0.600249        0.560410       -0.175913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37364759     iterations=     8 aa     0.771939       -0.609880        0.951193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58065371     iterations=    13 aa     0.173268       -0.847039E-01     2.88031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45901596     iterations=    18 aa     0.369696        0.703297E-01    -1.33579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07251364     iterations=    12 aa      1.01058        -1.88516        -1.28249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22508201     iterations=     9 aa     0.755386        -1.50069         1.48694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22508201     iterations=     8 aa      1.71333        -1.09320         2.21444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89365598     iterations=    19 aa      2.31972        0.572666       -0.533816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40542862     iterations=    11 aa     0.954852       -0.852469        0.348664    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08666985     iterations=     9 aa      2.35805       -0.316191        0.738933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58065371     iterations=     9 aa     -1.40795        -2.95492        0.255181E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08666985     iterations=    35 aa    -0.921541        0.189463         1.21422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82021473     iterations=     9 aa     -1.95904         2.24144        -1.28369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58065371     iterations=    15 aa    -0.625624E-01   -0.117609       -0.323291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40542862     iterations=    13 aa      1.53011        0.844683         2.34492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89365598     iterations=    13 aa      2.14151        0.975085       -0.356282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31499204     iterations=    11 aa     0.491245         1.29246         1.56598    
guidesymopt> BEST orientation guidesym value     -21.08666985     for aa    -0.9215414765        0.1894627527         1.214216680     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8325642     RMS=    0.6979174903E-02
guidesymcheck> mean and sd:         0.4494403250        0.4071365690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.2495403802        2.2495403802       -3.6055718478
guidesymcheck> mean and sd:         0.4137257380        0.3104423416 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45210 E=    -119.037383145876     steps=  148 RMS= 0.77216E-02 Markov E=    -119.832564177780     t=     2735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45211 E=    -118.343039476982     steps=   90 RMS= 0.50203E-02 Markov E=    -119.832564177780     t=     2735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45212 E=    -119.300898235196     steps=   85 RMS= 0.71993E-02 Markov E=    -119.832564177780     t=     2736.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45213 E=    -119.000673452954     steps=  265 RMS= 0.77538E-02 Markov E=    -119.832564177780     t=     2736.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45214 E=    -119.641477813298     steps=   82 RMS= 0.70951E-02 Markov E=    -119.832564177780     t=     2736.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45215 E=    -118.797455834820     steps=  130 RMS= 0.60375E-02 Markov E=    -119.832564177780     t=     2736.3
guidesymopt> initial guidesym value for identity orientation=    -20.93456991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21357502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35277338     iterations=    11 aa      1.50660       -0.938932       -0.156672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64098209     iterations=    11 aa     -1.39270       -0.343412        0.158042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64098209     iterations=     7 aa      1.63920        0.501389        0.224661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41526944     iterations=    13 aa    -0.539781E-01    0.649273        -2.78057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14036684     iterations=     8 aa    -0.207873E-02   -0.912676E-01    0.215042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41619723     iterations=     7 aa      2.25933        0.125861        -1.65397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13122918     iterations=    12 aa      1.98673        0.963602       -0.393249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56518252     iterations=    11 aa     -1.22279       -0.607273E-01    0.129686    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21357502     iterations=     8 aa      1.19392        0.262669         1.49567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46448291     iterations=     7 aa      1.67189       -0.873618        0.964456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79444866     iterations=    11 aa     0.672891       -0.733703         2.23337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41526944     iterations=     8 aa      2.64384       -0.486809       -0.735839E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14036684     iterations=    15 aa    -0.278326         3.03984        0.305967E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35217364     iterations=    20 aa    -0.103169         2.30909       -0.768685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41526944     iterations=     6 aa    -0.200263        0.535339        -2.24985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79444866     iterations=    15 aa    -0.869107       -0.206425        -1.67198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21357502     iterations=    12 aa    -0.350133         2.16440       -0.944896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13122918     iterations=    11 aa     0.985610E-01     2.30023        0.798244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56072795     iterations=    17 aa     0.703191         1.84186         1.14198    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13122918     iterations=    12 aa     -1.06164        0.931216        -2.70575    
guidesymopt> BEST orientation guidesym value     -21.35217364     for aa    -0.1031692834         2.309091798       -0.7686849673     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -118.7974558     RMS=    0.6037534946E-02
guidesymcheck> mean and sd:         0.4504319690        0.3768408360 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.2314503403        2.2314503403       -3.2280744401
guidesymcheck> mean and sd:         0.4245546473        0.3088731310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45216 E=    -119.156440766885     steps=  104 RMS= 0.71697E-02 Markov E=    -118.797455834820     t=     2736.4
guidesymopt> initial guidesym value for identity orientation=    -20.56795265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08122847    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08122847     iterations=    13 aa    -0.241817         2.28094       -0.851943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32417471     iterations=     8 aa    -0.494502         2.34112         1.68777    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08122847     iterations=    17 aa     0.808473       -0.562834        0.167371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26725640     iterations=     8 aa    -0.367697        -1.21635       -0.162080    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15734141     iterations=    15 aa      1.24169       -0.173915E-01    -1.56785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40256388     iterations=    12 aa     0.898166         1.40022         1.05264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65399640     iterations=    15 aa     -2.78579       -0.179362       -0.434918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59461601     iterations=    15 aa     -1.70370       -0.622656        0.827685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92633594     iterations=    17 aa      1.59316         1.54303        0.320615E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92633594     iterations=     8 aa     -2.63531         1.54024         1.46208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92633594     iterations=    17 aa    -0.921771       -0.264437       -0.901830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48622992     iterations=    13 aa    -0.284351        0.855237         2.86330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36445830     iterations=     8 aa     0.402980        -1.56966       -0.317562    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15734141     iterations=    22 aa     0.647365        0.889755        0.127847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21084937     iterations=    18 aa      1.47299        0.639727       -0.633505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65343272     iterations=    10 aa     -2.35240        0.429470        -1.67875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65399640     iterations=     7 aa     -1.66195         2.72433       -0.687256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56657981     iterations=    10 aa     -1.77602        0.527446         2.32792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08122847     iterations=    14 aa     0.568331       -0.816101       -0.482817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80149811     iterations=    11 aa    -0.922087       -0.339611         2.06758    
guidesymopt> BEST orientation guidesym value     -21.15734141     for aa     0.6473648847        0.8897549097        0.1278473057     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.1564408     RMS=    0.7169722321E-02
guidesymcheck> mean and sd:         0.4600936019        0.4636305838 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        3.2238750359        3.2238750359       -2.8461168823
guidesymcheck> mean and sd:         0.4554063666        0.3936537480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7025923609        2.2297528171       -2.7776209054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45217 E=    -119.431237559701     steps=   96 RMS= 0.59586E-02 Markov E=    -119.156440766885     t=     2736.5
guidesymopt> initial guidesym value for identity orientation=    -20.73000005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75514079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52161368     iterations=     9 aa      1.53406       -0.146634         2.63128    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81602559     iterations=     9 aa    -0.874899       -0.571795       -0.392283    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99397249     iterations=    14 aa    -0.349047E-01     1.08136        -1.41362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85976803     iterations=    14 aa     0.971213       -0.855292        -2.59932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80134116     iterations=     9 aa      1.84965        -1.85472        -1.55431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56253224     iterations=     9 aa    -0.171949        -1.30622        0.797153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91334428     iterations=    10 aa     -2.81558         1.39772         1.37959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35628973     iterations=     7 aa      1.01157         2.63952       -0.245600    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93895489     iterations=    12 aa     -1.92798       -0.984381       -0.966381E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85976803     iterations=    22 aa    -0.170477         1.06869         1.86047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86884162     iterations=    10 aa     0.312878        -2.75708        0.529626    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28586531     iterations=    14 aa     0.686486       -0.602717        0.609498E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28586531     iterations=    16 aa      1.02036        0.701490         2.46203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85976803     iterations=    18 aa     -1.91269        -1.14954       -0.191606    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28586531     iterations=    12 aa     -2.16868        0.681806        0.484523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99397249     iterations=    16 aa     0.793984         1.12056        -2.53548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99397249     iterations=    16 aa    -0.644264        0.745356       -0.174518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62505289     iterations=    12 aa     -1.54957        -1.10259        0.593660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98490349     iterations=    14 aa    -0.421233        0.912187       -0.861502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98490349     iterations=    13 aa     -1.07694       -0.390764         1.84756    
guidesymopt> BEST orientation guidesym value     -21.28586531     for aa      1.020355257        0.7014902457         2.462028925     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4312376     RMS=    0.5958640708E-02
guidesymcheck> mean and sd:         0.4346944780        0.3559690523 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.5477672744        1.5477672744       -3.2596275546
      11        1.5754861267        1.5754861267       -3.2216091056
guidesymcheck> suggest replacing atom       11 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45218 E=     -119.0153000647 steps=  100 RMS= 0.61578E-02                               t=     2736.6
guidesymcheck> suggest replacing atom       48 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45219 E=     -119.2991061049 steps=   97 RMS= 0.76330E-02                               t=     2736.6
guidesymcheck> mean and sd:         0.4255824519        0.3690285455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.2111014731        3.3986947305       -3.2398054690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45220 E=    -119.666108118039     steps=  146 RMS= 0.56679E-02 Markov E=    -119.431237559701     t=     2736.7
guidesymopt> initial guidesym value for identity orientation=    -20.56272139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41098787    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68068045     iterations=    10 aa    -0.521043         1.60389        0.567356E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66506332     iterations=    12 aa      2.06336       -0.716094        0.782608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60156456     iterations=     7 aa     0.949750         1.48427         1.78397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45669903     iterations=     8 aa      1.22212        0.461358E-01   -0.787928    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41098787     iterations=    17 aa      1.08791        0.611151         2.28962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40910817     iterations=     7 aa      1.69083        0.746978        0.677911    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62546942     iterations=     8 aa      1.15816        -2.81169        0.876012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59791681     iterations=     7 aa    -0.358615E-01   -0.703505E-01    0.821446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66474188     iterations=    12 aa      1.51981         1.02654        -1.52119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69861712     iterations=    24 aa    -0.763917E-01     2.43246        0.640355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93419473     iterations=     9 aa     -2.06979       -0.675174       -0.636548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93419473     iterations=    25 aa     0.931041        0.494317       -0.669443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69861712     iterations=    14 aa     0.358486         2.36091        0.473458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68068045     iterations=    17 aa    -0.862438         1.46573        0.382920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80325300     iterations=    14 aa      1.82136        -1.02677        0.110272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80325300     iterations=     9 aa     -1.01549        0.326496        0.530557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31696921     iterations=     6 aa    -0.928338         1.08666        -1.79076    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.41098787     iterations=    15 aa     -2.13469        0.647097        0.518004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59791681     iterations=    18 aa    -0.268891         3.08491        0.980379E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60156456     iterations=     8 aa     -1.66699       -0.370206        0.533320    
guidesymopt> BEST orientation guidesym value     -21.41098787     for aa      1.087911868        0.6111514276         2.289615290     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6661081     RMS=    0.5667931490E-02
guidesymcheck> mean and sd:         0.3812150258        0.3132674216 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4115639561        0.4289371316 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        2.0311174278        2.8136910679       -2.8045768911
      61        2.3530954158        3.0588549470       -3.3771850165
guidesymcheck> suggest replacing atom       61 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45221 E=     -119.4965086532 steps=   70 RMS= 0.65377E-02                               t=     2736.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45222 E=     -119.5328082370 steps=   52 RMS= 0.69498E-02                               t=     2736.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45223 E=    -119.708228794125     steps=   84 RMS= 0.72012E-02 Markov E=    -119.666108118039     t=     2736.8
guidesymopt> initial guidesym value for identity orientation=    -20.84957652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87144672    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93042169     iterations=     9 aa      1.87769       -0.746764         1.72578    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05316980     iterations=    10 aa     -2.28807        0.307753        -1.35108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75404047     iterations=    22 aa     -1.50750        0.625607        -2.17391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96963787     iterations=     9 aa    -0.455110E-01     1.37072        0.409164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04923178     iterations=     9 aa    -0.330732        -1.56277       -0.837131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61108011     iterations=     7 aa     0.952407        -1.88397        -2.08645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62553272     iterations=     8 aa      2.15729       -0.343059       -0.786057    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.78988628     iterations=     9 aa     -2.34141       -0.197078E-01    0.757158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93042169     iterations=    27 aa     -1.99772        0.256410         2.19041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15028959     iterations=    13 aa     -1.49478        -1.51849       -0.104664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94362196     iterations=    10 aa    -0.477520        0.713063       -0.371933    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.78988628     iterations=    16 aa     0.847324       -0.378626        0.532217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93833755     iterations=     6 aa      2.25897        -1.20256        -1.34209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66889348     iterations=    22 aa      1.16770         1.48220       -0.471169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99358126     iterations=    10 aa    -0.802686         2.28088        0.722144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01779786     iterations=    11 aa    -0.738492        0.771767         2.83845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63753830     iterations=     9 aa    -0.215961        0.842877         2.78202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82476837     iterations=    13 aa    -0.941877       -0.563813        -1.30570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76409709     iterations=    10 aa      1.72939       -0.364443       -0.214767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74157313     iterations=    22 aa      2.49003        0.987941       -0.218156    
guidesymopt> BEST orientation guidesym value     -21.78988628     for aa     0.8473242985       -0.3786259445        0.5322172826     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7082288     RMS=    0.7201150968E-02
guidesymcheck> mean and sd:         0.3550491568        0.3209218294 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4960944510        1.4960944510       -3.5984050512
guidesymcheck> mean and sd:         0.3565106885        0.3270843201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7707261532        2.2073692134       -3.6469164497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45224 E=    -119.410772937914     steps=  166 RMS= 0.68822E-02 Markov E=    -119.708228794125     t=     2737.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45225 E=    -118.565720421668     steps=   78 RMS= 0.67124E-02 Markov E=    -119.708228794125     t=     2737.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45226 E=    -118.545160361487     steps=  116 RMS= 0.70265E-02 Markov E=    -119.708228794125     t=     2737.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45227 E=    -119.183658056729     steps=  105 RMS= 0.74739E-02 Markov E=    -119.708228794125     t=     2737.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45228 E=    -119.872084012389     steps=   53 RMS= 0.76571E-02 Markov E=    -119.708228794125     t=     2737.2
guidesymopt> initial guidesym value for identity orientation=    -20.79541328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10018747    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16043310     iterations=    18 aa     -1.09575         1.04578         2.39518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73344444     iterations=    10 aa      1.85574        -1.95784        -1.93941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87314193     iterations=     9 aa     0.479579        0.527807        0.133857E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76979541     iterations=    12 aa      1.63889        0.789220        0.720199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81720928     iterations=     8 aa    -0.773775        -3.03779        0.596135E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.58718645     iterations=    15 aa     -2.05465        -1.71638         1.32124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02930694     iterations=     9 aa     0.491923         1.61958       -0.932794    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.58718645     iterations=     9 aa     0.472316E-01    -1.03483        -1.51866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10018747     iterations=    12 aa     0.653747         1.10177        -2.50186    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.58718645     iterations=    12 aa     -2.32722       -0.243236E-01    0.760632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61195547     iterations=    12 aa      1.46748        0.812252       -0.497273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99820005     iterations=    17 aa    -0.614654         2.31840        0.650340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64883888     iterations=    13 aa      1.35953       -0.957017         2.30580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16043310     iterations=    18 aa      1.17845        -2.01075         1.29896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83479485     iterations=    16 aa      1.93309       -0.756049         1.80932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62641260     iterations=    11 aa     0.519196E-01    -2.82972        -1.46899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16043310     iterations=    17 aa      1.39047       -0.870553        -2.63683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16043310     iterations=    17 aa     0.693004        0.872572       -0.162025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99820005     iterations=    10 aa     0.610543       -0.796125         1.95590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16043310     iterations=    18 aa      1.10334        0.422813        -1.11025    
guidesymopt> BEST orientation guidesym value     -21.58718645     for aa     -2.327215358       -0.2432363714E-01    0.7606317974     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8720840     RMS=    0.7657088233E-02
guidesymcheck> mean and sd:         0.3865419576        0.3559856821 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5351944369        1.5351944369       -3.4411770719
       7        1.7088423702        1.7088423702       -3.6619623630
guidesymcheck> suggest replacing atom        7 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45229 E=     -119.4038388661 steps=   84 RMS= 0.77834E-02                               t=     2737.3
guidesymcheck> suggest replacing atom       41 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45230 E=     -119.5712145212 steps=   54 RMS= 0.49275E-02                               t=     2737.3
guidesymcheck> mean and sd:         0.4064996764        0.4585380082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.0418913580        4.2503827288       -3.6029957967
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45231 E=    -119.607535041067     steps=  124 RMS= 0.70749E-02 Markov E=    -119.872084012389     t=     2737.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45232 E=    -119.253723411345     steps=  158 RMS= 0.79315E-02 Markov E=    -119.872084012389     t=     2737.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45233 E=    -119.875801322981     steps=   66 RMS= 0.79618E-02 Markov E=    -119.872084012389     t=     2737.5
guidesymopt> initial guidesym value for identity orientation=    -20.77291690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08748911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87885754     iterations=    11 aa     0.529028        0.475711       -0.180229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64057838     iterations=     7 aa      1.60443       -0.711764         2.48471    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.56846566     iterations=    14 aa     0.703024         2.42467        -1.15709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72224734     iterations=    17 aa     0.453319         2.13041         2.18632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14922744     iterations=    10 aa     -1.40348        -1.49179       -0.198128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14922744     iterations=    16 aa     -2.28413        0.634515E-01    -1.17944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08748911     iterations=    11 aa     0.146922         1.07937        -1.79839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96441889     iterations=    19 aa    -0.830472       -0.357502        -1.43794    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.56846566     iterations=    13 aa     -1.56982         1.56122       -0.930628E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87885754     iterations=    16 aa    -0.226884        -2.50871        0.568551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65975027     iterations=    12 aa     0.585274         1.78332         2.01570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87885754     iterations=    17 aa     0.187701        0.714059        0.931861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56379530     iterations=    12 aa      1.73281       -0.814453        -2.12189    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.56846566     iterations=    14 aa      1.04251        0.325744         1.83563    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.56846566     iterations=    12 aa    -0.237730         2.33602       -0.819803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63690523     iterations=    11 aa      2.40515       -0.905717        0.324528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08748911     iterations=    10 aa     -1.92298        -2.06997        -1.42224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76124370     iterations=    12 aa     0.143572        -2.12911         2.56063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76124370     iterations=    11 aa     -1.11386        -1.03190         1.32278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08748911     iterations=    14 aa    -0.979927       -0.917382         2.65414    
guidesymopt> BEST orientation guidesym value     -21.56846566     for aa      1.042513871        0.3257435205         1.835625123     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8758013     RMS=    0.7961806611E-02
guidesymcheck> mean and sd:         0.4060564796        0.4515658980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.9352452124        2.9352452124       -3.3904084616
guidesymcheck> mean and sd:         0.3884260385        0.3635620240 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.5826328237        3.1446805669       -3.4384760343
       7        1.7965701647        2.3565745412       -3.6505195342
guidesymcheck> suggest replacing atom        7 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45234 E=     -119.4047533771 steps=   85 RMS= 0.76469E-02                               t=     2737.6
guidesymcheck> suggest replacing atom       41 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45235 E=     -119.5710554459 steps=   51 RMS= 0.47279E-02                               t=     2737.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45236 E=    -119.905245220384     steps=  170 RMS= 0.69209E-02 Markov E=    -119.875801322981     t=     2737.7
guidesymopt> initial guidesym value for identity orientation=    -20.19252302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21173292    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41114127     iterations=    36 aa     -2.32829       -0.135685        0.816856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17495113     iterations=    13 aa      2.61412       -0.814064        0.925259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62758383     iterations=    13 aa      1.93419        -1.09834        0.198317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28117185     iterations=     7 aa      1.13351        -1.25994         2.08468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42120115     iterations=     7 aa    -0.792492        -1.41163         1.84329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77919173     iterations=     7 aa      1.30716         1.27183        -1.53875    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41114127     iterations=    10 aa     0.977487       -0.144587         1.02180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49948081     iterations=     9 aa    -0.172543         1.21669        -1.24313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20951622     iterations=    13 aa     -2.52191       -0.409023       -0.307242E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67878927     iterations=    10 aa      1.29158       -0.332052        -2.06573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77919173     iterations=    10 aa     -1.02128         1.26568        0.713479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67878927     iterations=    25 aa     -2.11145       -0.524504       -0.808941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34795544     iterations=     7 aa     0.221897       -0.240599         1.73818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67878927     iterations=    10 aa    -0.297006         1.18041         1.60134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46877904     iterations=     8 aa     -1.13276       -0.450517         1.37821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10969858     iterations=     9 aa     -1.18701        0.378563        -1.32495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35492339     iterations=     8 aa    -0.292511        0.966444        -1.81652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49948081     iterations=    15 aa    -0.533915         1.03268       -0.653504    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41114127     iterations=    17 aa      1.02619        0.698884         2.35033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20702788     iterations=     7 aa      2.08954        0.129989        -1.84266    
guidesymopt> BEST orientation guidesym value     -21.41114127     for aa     -2.328288879       -0.1356854252        0.8168559720     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9052452     RMS=    0.6920879314E-02
guidesymcheck> mean and sd:         0.3505653301        0.3310934304 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5210800213        1.5210800213       -3.0226635148
      62        1.6764392401        1.6764392401       -3.4459534050
guidesymcheck> suggest replacing atom       62 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45237 E=     -119.5567016772 steps=   56 RMS= 0.78367E-02                               t=     2737.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45238 E=     -120.0164759645 steps=  117 RMS= 0.76293E-02                               t=     2737.9
guidesymcheck> mean and sd:         0.3740053507        0.4185498840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.7990574532        3.1443863775       -3.0201779878
guidesymcheck> new minimum improves the energy from     -119.9052452     to     -120.0164760    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45239 E=    -119.899276326145     steps=  117 RMS= 0.70785E-02 Markov E=    -120.016475964519     t=     2737.9
guidesymopt> initial guidesym value for identity orientation=    -20.18076308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51525572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65033954     iterations=    12 aa    -0.755154        0.838249         2.69023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29204484     iterations=    20 aa      1.76931        -1.69923        -1.65566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28787369     iterations=    14 aa     -1.52837        -1.22229       -0.606577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42042826     iterations=     7 aa      1.41526       -0.782570       -0.976944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22155880     iterations=    17 aa     0.536001E-01   -0.308961        -1.61408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52619266     iterations=    12 aa      2.03436        0.389354         2.09458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18381733     iterations=     7 aa    -0.756928E-02    -1.12527         2.94696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31027106     iterations=     9 aa    -0.243645       -0.161903        -1.85954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47597455     iterations=     8 aa     0.575636        -2.03297        -1.53433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47597455     iterations=    11 aa    -0.795029         1.27572        -1.41966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34454294     iterations=    13 aa      3.37912        -1.15870        0.606986    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22155880     iterations=     9 aa      2.09005         2.35650       -0.440120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83824532     iterations=    13 aa     -1.01880       -0.290492         1.88609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22155880     iterations=    12 aa     0.297735        0.393837E-02     1.19047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47597455     iterations=     9 aa     -1.22226        0.615189       -0.520619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65033954     iterations=    17 aa     0.771229        0.283397       -0.950950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42042826     iterations=    10 aa      1.32064        0.866556        0.735775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13928434     iterations=    15 aa    -0.446014        0.621043        0.744066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31027106     iterations=    16 aa    -0.157277         2.88653        0.377579E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36098854     iterations=     8 aa     -2.43280       -0.582292        -1.06682    
guidesymopt> BEST orientation guidesym value     -21.51525572     for aa     -1.103097150         1.921054152       -0.3742302993     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8992763     RMS=    0.7078493406E-02
guidesymcheck> mean and sd:         0.3508734477        0.3189508930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3854739016        1.3854739016       -3.1119149135
guidesymcheck> mean and sd:         0.3695637465        0.3754509703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.0649364254        3.4504103270       -3.1119149135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45240 E=    -119.677756812998     steps=   67 RMS= 0.71972E-02 Markov E=    -119.899276326145     t=     2738.0
guidesymopt> initial guidesym value for identity orientation=    -20.33251536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87258030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84713022     iterations=    20 aa     0.745714         1.97412        0.384159    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18454444     iterations=    15 aa     0.264748       -0.994048       -0.993677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84713022     iterations=    10 aa      2.26338        -1.19520        -1.46256    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18454444     iterations=    18 aa      1.12754        0.377818         1.97229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60082146     iterations=    10 aa     0.507686E-02   -0.226490        -2.65232    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18454444     iterations=    16 aa      1.11795        0.228825         1.75939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60082146     iterations=    20 aa     0.673293         3.05734       -0.259693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35022751     iterations=    13 aa      3.04498        0.455218       -0.350957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84713022     iterations=    14 aa    -0.845238       -0.646041       -0.432592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23115432     iterations=    16 aa    -0.793710        -1.81480        -1.59658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76375522     iterations=     9 aa      1.10632        0.377105       -0.965532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59722544     iterations=     7 aa     0.850040         2.05946         1.74130    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18454444     iterations=    13 aa     0.898034       -0.434759        0.581046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35022751     iterations=     6 aa     0.263861       -0.126061         2.31460    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18454444     iterations=    13 aa     -2.26542        -1.09005         1.26087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20133098     iterations=    11 aa     -2.46038        0.810062       -0.462684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30702785     iterations=    13 aa      2.24047        0.179897        -2.18829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81757169     iterations=    22 aa     -1.40102        -1.92293        0.127629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56371940     iterations=    11 aa     0.550788        -3.05850        -1.33053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35022751     iterations=     7 aa      3.01351        0.583825       -0.346734    
guidesymopt> BEST orientation guidesym value     -21.18454444     for aa      1.127538007        0.3778181365         1.972289977     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6777568     RMS=    0.7197165058E-02
guidesymcheck> mean and sd:         0.4118759256        0.3546561687 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5459646175        1.5459646175       -3.5491042960
      60        1.7021528222        1.7021528222       -3.3342348671
guidesymcheck> suggest replacing atom       60 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45241 E=     -120.0797755633 steps=   71 RMS= 0.72809E-02                               t=     2738.1
guidesymcheck> suggest replacing atom       42 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45242 E=     -118.9266517434 steps=   62 RMS= 0.69195E-02                               t=     2738.1
guidesymcheck> mean and sd:         0.3918602563        0.3152608519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7368512294        2.2518539026       -3.0297229315
guidesymcheck> new minimum improves the energy from     -119.6777568     to     -120.0797756    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45243 E=    -119.408956168521     steps=  124 RMS= 0.43850E-02 Markov E=    -120.079775563313     t=     2738.2
guidesymopt> initial guidesym value for identity orientation=    -20.26977705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63278823    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67463185     iterations=     8 aa     0.169211        0.728607         1.02887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24456656     iterations=     9 aa      1.45187         2.48677       -0.545964E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62978360     iterations=    13 aa     0.713474        0.995627        -2.67626    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12155687     iterations=    18 aa      1.07637        0.595555E-01     1.49142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47734674     iterations=    17 aa    -0.442716        -1.17301        0.997551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99862717     iterations=     9 aa      1.57696        0.996998         1.52846    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12155687     iterations=    12 aa     0.299065       -0.964684       -0.933815    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12155687     iterations=    13 aa    -0.216176        -1.11762        -1.81870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42855374     iterations=    10 aa     0.135479       -0.742223E-01   -0.236628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67883459     iterations=    13 aa      1.31563       -0.896509         2.83081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47734674     iterations=    10 aa    -0.517466         2.22337         1.42222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67463185     iterations=    11 aa     -2.58707        0.416498       -0.802333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11930951     iterations=    11 aa     0.668015        -1.83659        0.730596E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62978360     iterations=    18 aa    -0.566828E-01    0.940139        -1.45559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60289772     iterations=    23 aa    -0.587631       -0.944275       -0.815333E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65812399     iterations=     8 aa     0.617358        0.932537        0.216306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99862717     iterations=    12 aa     -1.27952        -1.47888         1.98150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67883459     iterations=    16 aa      1.62596         1.37379       -0.249346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67883459     iterations=    19 aa     0.339514        -1.13051         1.71138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37692814     iterations=    16 aa     -1.10444         1.57952        -1.54026    
guidesymopt> BEST orientation guidesym value     -21.12155687     for aa      1.076370839        0.5955553344E-01     1.491421264     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0797756     RMS=    0.4384987995E-02
guidesymcheck> mean and sd:         0.3826948898        0.3029844169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5792459515        1.5792459515       -3.7546569769
guidesymcheck> mean and sd:         0.3920861101        0.3261579082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5086404933        3.0878864449       -3.7546569769
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45244 E=    -119.348205315885     steps=  129 RMS= 0.75769E-02 Markov E=    -120.079775563313     t=     2738.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45245 E=    -119.816649561050     steps=  179 RMS= 0.69242E-02 Markov E=    -120.079775563313     t=     2738.4
guidesymopt> initial guidesym value for identity orientation=    -20.01562938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06785539    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06785539     iterations=    25 aa    -0.836469        -1.13163        -2.59346    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19477761     iterations=    13 aa     0.326817        -1.58606       -0.219130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06785539     iterations=     9 aa     0.980976       -0.288383        0.840078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02439255     iterations=     8 aa    -0.683213         1.74510       -0.664312E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14132781     iterations=     7 aa     -1.11313        0.863048       -0.910858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76141163     iterations=    13 aa    -0.252514         1.87887         1.62649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42965535     iterations=    15 aa    -0.213435        -2.47926       -0.932128    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06785539     iterations=    17 aa     0.775303       -0.615939        0.135201    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06785539     iterations=    17 aa      1.05500       -0.921217E-01     1.20056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42965535     iterations=    10 aa    -0.242163E-01    0.964248        -1.57660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03187072     iterations=    12 aa    -0.441822        0.242840         1.01946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14424823     iterations=    13 aa     -1.07114        -2.25854        0.221450    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06785539     iterations=    12 aa     -1.58041         1.46098       -0.125926E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42965535     iterations=     8 aa      2.29131         1.24925         1.11372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39963474     iterations=    24 aa     0.213504        -1.08489         1.32217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36607348     iterations=     7 aa     0.230375        0.967236         1.21023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36607348     iterations=    10 aa     0.935785E-01    -2.40971        0.967103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42965535     iterations=    10 aa    -0.737254        0.447464        0.288530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39963474     iterations=     8 aa    -0.539262         2.19995        0.884165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14132781     iterations=    12 aa     0.549672        -2.07894        -1.60047    
guidesymopt> BEST orientation guidesym value     -21.06785539     for aa      1.055000168       -0.9212169652E-01     1.200564669     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8166496     RMS=    0.6924247958E-02
guidesymcheck> mean and sd:         0.3543521502        0.2847142074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4368005560        1.4368005560       -2.6906216567
guidesymcheck> mean and sd:         0.3719405663        0.3270963285 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.4234072087        2.1586624444       -3.4572138664
      41        1.5895451842        1.8101778593       -3.4616958509
guidesymcheck> suggest replacing atom       41 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45246 E=     -119.2934843939 steps=   86 RMS= 0.63423E-02                               t=     2738.5
guidesymcheck> suggest replacing atom       11 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45247 E=     -120.2319050706 steps=  135 RMS= 0.74685E-02                               t=     2738.5
guidesymcheck> new minimum improves the energy from     -119.8166496     to     -120.2319051    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45248 E=    -118.552564817261     steps=  113 RMS= 0.77861E-02 Markov E=    -120.231905070589     t=     2738.6
guidesymopt> initial guidesym value for identity orientation=    -19.78687611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97663453    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90196410     iterations=    14 aa      1.09227        0.106823         1.53467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00642519     iterations=    15 aa     0.535554         1.51613       -0.747297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00642519     iterations=    10 aa    -0.654563        -1.51339       -0.845085    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41174961     iterations=    11 aa      1.10707        0.166022        -1.38350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27788968     iterations=    16 aa    -0.748403       -0.694764       -0.110320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41174961     iterations=    13 aa     0.502090E-01    -2.22715        0.784477    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90196410     iterations=    14 aa     0.704409E-01     2.33057       -0.939809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27788968     iterations=    11 aa    -0.990101         2.24742         1.26945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97393595     iterations=     7 aa     -2.25818        -1.74482        -1.49351    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90196410     iterations=    13 aa      1.08540        0.690647E-01     1.47396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84540463     iterations=    13 aa     0.771431        -1.76424        0.579499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.52204062     iterations=    15 aa      1.95590       -0.519448       -0.406829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27788968     iterations=    12 aa      1.39025       -0.955548         2.97535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97663453     iterations=     7 aa    -0.960588E-01   -0.153619        -3.12188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93135326     iterations=    11 aa    -0.189676        -2.56336        -1.01730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98102830     iterations=    13 aa     0.422148E-01   -0.316781         3.07903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26309647     iterations=    14 aa    -0.662999        0.894424         2.24606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97663453     iterations=     9 aa    -0.201526         3.06316       -0.143767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00642519     iterations=    12 aa     -1.26420         1.09680         1.11585    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90196410     iterations=    12 aa    -0.986071         1.95566       -0.410314    
guidesymopt> BEST orientation guidesym value     -20.90196410     for aa      1.085404482        0.6906468653E-01     1.473961273     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2319051     RMS=    0.7786090436E-02
guidesymcheck> mean and sd:         0.3508311093        0.2601423249 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3560274961        0.2688121025 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45249 E=    -120.177873632285     steps=  108 RMS= 0.71863E-02 Markov E=    -120.231905070589     t=     2738.7
guidesymopt> initial guidesym value for identity orientation=    -19.81605332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16742722    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03833298     iterations=    12 aa     0.446702       -0.895116       -0.672569    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03833298     iterations=    20 aa     -2.23549        -1.16093         1.26131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31854124     iterations=    14 aa      1.62805       -0.443951       -0.314270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16742722     iterations=    13 aa     -2.13714        -2.27456        0.197341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67367242     iterations=    23 aa     -2.35119        0.393698        -1.16728    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03833298     iterations=    14 aa     0.248887        -1.00356        -1.07314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76018792     iterations=    19 aa      1.14381        0.977685        0.596020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87426838     iterations=    10 aa     0.441914       -0.597304         1.80903    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03833298     iterations=    14 aa      3.04393         1.10355        -1.52979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72734918     iterations=     8 aa      2.13919         2.16906        0.807501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16742722     iterations=    11 aa     0.663016E-01   -0.112383       -0.791676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16742722     iterations=     8 aa     -2.37422        -2.00394        0.192569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39344553     iterations=    19 aa     0.680879        -1.06922         2.38077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09264941     iterations=     9 aa    -0.216799        0.741284         1.92259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87482527     iterations=     8 aa     0.305004         1.51495        -2.62258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05032793     iterations=    22 aa      1.36286        -1.53590       -0.202504    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03833298     iterations=    29 aa      1.68981         2.12605        -1.44437    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03833298     iterations=    15 aa     0.495590         2.36402        -1.10802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83209930     iterations=    10 aa      1.88505       -0.289020        0.378834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31854124     iterations=    16 aa      1.17902         1.48366         1.39138    
guidesymopt> BEST orientation guidesym value     -21.03833298     for aa     0.4467024743       -0.8951162547       -0.6725685455     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1778736     RMS=    0.7186267652E-02
guidesymcheck> mean and sd:         0.3665087494        0.3087387714 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3817073512        1.3817073512       -3.7945941917
guidesymcheck> mean and sd:         0.3875336337        0.3651133034 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8950356390        2.6522444558       -3.2388222479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45250 E=    -119.755788876918     steps=   53 RMS= 0.68190E-02 Markov E=    -120.177873632285     t=     2738.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45251 E=    -119.892209973670     steps=   79 RMS= 0.64397E-02 Markov E=    -120.177873632285     t=     2738.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45252 E=    -119.813430483415     steps=  122 RMS= 0.66190E-02 Markov E=    -120.177873632285     t=     2738.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45253 E=    -119.538743245119     steps=   96 RMS= 0.69367E-02 Markov E=    -120.177873632285     t=     2738.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45254 E=    -120.121640032196     steps=   89 RMS= 0.64713E-02 Markov E=    -120.177873632285     t=     2739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45255 E=    -119.948455953774     steps=   74 RMS= 0.65706E-02 Markov E=    -120.177873632285     t=     2739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45256 E=    -120.289185578802     steps=  151 RMS= 0.65349E-02 Markov E=    -120.177873632285     t=     2739.1
guidesymopt> initial guidesym value for identity orientation=    -20.11287750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72348993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64332493     iterations=    16 aa     0.848537         2.04628        0.387890    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09361707     iterations=     9 aa     -2.30713       -0.825899         1.17674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64332493     iterations=    16 aa     0.671845        -1.06417         2.34965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31035476     iterations=    12 aa      1.28304         1.29770         1.22721    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09361707     iterations=    17 aa      1.12512        0.291253         1.84700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72348993     iterations=    13 aa     0.434740        -2.28324        0.966642    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09361707     iterations=    14 aa     -2.24986        -1.14906         1.28025    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09361707     iterations=    10 aa     0.104088        -1.05962        -1.28932    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09361707     iterations=    17 aa     0.697373       -0.694536       -0.311558E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72348993     iterations=    11 aa     -1.59981        -1.43891       -0.179938    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09361707     iterations=    20 aa    -0.772838        -1.12214        -2.50784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07878910     iterations=    12 aa     -1.33928        0.286308        0.550889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16579864     iterations=    10 aa      1.72643       -0.261210         2.26208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64332493     iterations=    16 aa      1.40178         1.68085        0.496137E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31420343     iterations=    10 aa     0.311038         1.54852       -0.434140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64332493     iterations=    15 aa    -0.506368       -0.813634        0.336499    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29982108     iterations=    21 aa     -1.70777        -1.09475       -0.872942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31035476     iterations=    11 aa     -1.44006       -0.415533        0.518813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72348993     iterations=    10 aa     -2.37975        0.565962        -1.19643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29982108     iterations=    14 aa     -1.05301        -1.62612       -0.320066    
guidesymopt> BEST orientation guidesym value     -21.09361707     for aa     -2.249857729        -1.149055927         1.280246928     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2891856     RMS=    0.6534913495E-02
guidesymcheck> mean and sd:         0.3551158251        0.2916437256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3019552439        1.3019552439       -3.5136295525
guidesymcheck> mean and sd:         0.3795952190        0.4710468344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        3.5486585303        4.4771031872       -2.9963606877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45257 E=    -120.325251109375     steps=  127 RMS= 0.68259E-02 Markov E=    -120.289185578802     t=     2739.2
guidesymopt> initial guidesym value for identity orientation=    -20.14236877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90087280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66921639     iterations=    16 aa    -0.768430        0.539852        0.247792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55911416     iterations=     9 aa      1.81306        -2.30356        -1.47676    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.34732097     iterations=    16 aa     -2.31761       -0.142057        0.909212    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34732097     iterations=     8 aa     -2.12329        -1.57304         1.38695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42404487     iterations=    10 aa     0.721739         1.00110       -0.492248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09156759     iterations=    11 aa      1.56613        0.714651        -1.05802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55911416     iterations=    16 aa     -1.56842         2.14246         1.32945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50082889     iterations=    17 aa     -2.07203         1.67950         1.40898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69013220     iterations=    12 aa    -0.601534       -0.492186       -0.515370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28090195     iterations=     7 aa     0.243987        0.572265       -0.727852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66921639     iterations=     8 aa    -0.267585        -2.39276       -0.980393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28090195     iterations=     7 aa      2.78535       -0.718068        0.879538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45156028     iterations=     9 aa      1.59463        -2.83463        0.285371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90087280     iterations=    13 aa    -0.303704         1.16170         1.96632    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34732097     iterations=    14 aa     0.717412       -0.665312        0.322211E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28090195     iterations=    17 aa    -0.783259E-01    -2.53245       -0.293528E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13273667     iterations=     8 aa     -2.15974        -1.98244        0.890568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66027578     iterations=    17 aa      1.64079       -0.110669        0.753212E-03
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34732097     iterations=    11 aa     0.522372         2.35313        -1.09607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12833318     iterations=    10 aa      2.47047        0.647140         1.70887    
guidesymopt> BEST orientation guidesym value     -21.34732097     for aa     0.7174116975       -0.6653118220        0.3222111282E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3252511     RMS=    0.6825893127E-02
guidesymcheck> mean and sd:         0.4021455857        0.4535919277 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.9646967696        1.9646967696       -2.7799850888
      60        2.4158676505        2.4158676505       -3.4364547486
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45258 E=     -120.6617402466 steps=  144 RMS= 0.76760E-02                               t=     2739.4
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45259 E=     -120.1219119417 steps=  100 RMS= 0.68131E-02                               t=     2739.4
guidesymcheck> mean and sd:         0.3657167711        0.3514258120 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.3252511     to     -120.6617402    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45260 E=    -120.020017887422     steps=   78 RMS= 0.54110E-02 Markov E=    -120.661740246557     t=     2739.5
guidesymopt> initial guidesym value for identity orientation=    -20.34072877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.03079070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67798334     iterations=     9 aa     0.707361       -0.543383        -2.91502    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85603801     iterations=    13 aa      1.38015        -1.69720       -0.151083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81649848     iterations=     6 aa    -0.219581        -2.11378         2.18026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40008349     iterations=    10 aa      2.65665        -1.61142       -0.556307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84600183     iterations=    17 aa     -1.78766        -1.56876        0.122793E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74089217     iterations=     7 aa    -0.962666        0.608853        -2.82678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36234271     iterations=    16 aa      2.45847       -0.504033E-01    -1.95919    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.03079070     iterations=    11 aa     0.173261        -1.03901        -1.14814    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.03079070     iterations=    12 aa     -1.73109        -2.30174         1.54111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32100330     iterations=     9 aa      1.76088        -1.69946         1.91885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88015189     iterations=    13 aa     0.146317        0.914928E-01     2.76178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85603801     iterations=    10 aa    -0.909757        0.362807        0.691099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40008349     iterations=    11 aa      2.94177       -0.811364E-01   -0.468946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31990177     iterations=     7 aa      1.82354        0.554848        -1.03353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41537877     iterations=     8 aa     0.797378         2.92788        0.384373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62105257     iterations=    27 aa     -1.22549        0.940275        -2.99540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85093991     iterations=     9 aa     0.179080E-01     1.05340         1.42690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81649848     iterations=    11 aa      1.54962        0.485359        0.525741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79764387     iterations=    14 aa      2.05918        0.869257       -0.468815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84600183     iterations=    15 aa     -2.42362         1.07184       -0.958949    
guidesymopt> BEST orientation guidesym value     -22.03079070     for aa      1.132654942        0.2609740868         1.815483971     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6617402     RMS=    0.5410953429E-02
guidesymcheck> mean and sd:         0.2787590688        0.3068986665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3354083867        1.3354083867       -3.3138022949
guidesymcheck> mean and sd:         0.2851261904        0.3493588108 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.1608471905        3.4962555772       -3.3138022949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45261 E=    -120.035837996896     steps=   86 RMS= 0.55907E-02 Markov E=    -120.661740246557     t=     2739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45262 E=    -120.505467682840     steps=   64 RMS= 0.70701E-02 Markov E=    -120.661740246557     t=     2739.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45263 E=    -119.280035694191     steps=   80 RMS= 0.63287E-02 Markov E=    -120.661740246557     t=     2739.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45264 E=    -120.568588033799     steps=   78 RMS= 0.72555E-02 Markov E=    -120.661740246557     t=     2739.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45265 E=    -120.672970626425     steps=   93 RMS= 0.76109E-02 Markov E=    -120.661740246557     t=     2739.7
guidesymopt> initial guidesym value for identity orientation=    -20.31879094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.99084247    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75601177     iterations=    15 aa     0.401007        -1.08552         2.03375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78815615     iterations=     9 aa      1.50005        -2.39012         1.13162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83135264     iterations=    15 aa     -2.36076        0.418288        -1.02726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.99084247     iterations=     9 aa    -0.482113        -1.14662        -2.13688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68409701     iterations=    11 aa    -0.244139        -2.62344       -0.932887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57109291     iterations=    15 aa    -0.930646E-01    -1.01014        0.809676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31854022     iterations=     8 aa      1.16642         1.87075         1.84172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83135264     iterations=     8 aa      1.02501        0.121345        -1.23118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39028932     iterations=     8 aa      1.75392         2.16714       -0.873337E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75601177     iterations=    14 aa     -1.10097        0.562600        -2.31585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32783417     iterations=     7 aa     0.267695E-01     1.33139        0.439295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81036081     iterations=    13 aa     -2.79059        -1.34593        0.192052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68742923     iterations=    10 aa      2.33051        0.241330         2.23049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83135264     iterations=     8 aa      1.11003       -0.559522        -2.26684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31854022     iterations=     8 aa    -0.104051         1.71773        -1.84846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74375820     iterations=    12 aa     -1.48916       -0.425818        0.503941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68409701     iterations=     7 aa      2.02474         1.87414         1.06922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83135264     iterations=    10 aa     0.759407        0.593237       -0.232084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21456106     iterations=     5 aa     0.602545       -0.777277E-01   -0.575402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18119107     iterations=    14 aa      1.41684       -0.793236        -1.74454    
guidesymopt> BEST orientation guidesym value     -21.99084247     for aa    -0.4821129537        -1.146620233        -2.136876901     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6729706     RMS=    0.7610920624E-02
guidesymcheck> mean and sd:         0.2840612822        0.3074062137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.2415222399        1.2415222399       -3.3205836136
guidesymcheck> mean and sd:         0.2943421120        0.3524721492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.1099921300        3.3515143699       -3.3205836136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45266 E=    -120.560437825346     steps=  107 RMS= 0.68757E-02 Markov E=    -120.672970626425     t=     2739.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.99329146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.90217203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11218943     iterations=    14 aa      1.69997        0.924190        0.583065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13977609     iterations=    11 aa     -1.32615       -0.672293        0.272358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03116898     iterations=    15 aa     -2.58588        0.981132        0.821526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12566074     iterations=    10 aa    -0.216297        0.482345         2.44894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61954525     iterations=    28 aa    -0.685732        0.664976       -0.190607E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.90217203     iterations=    15 aa     -2.30390       -0.891902         1.18242    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91547973     iterations=     5 aa     -1.36135       -0.228772         1.01606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45987083     iterations=    10 aa     0.684512        -1.82829        -1.79568    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.90217203     iterations=    12 aa      1.02438       -0.144267         1.13516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17383063     iterations=     7 aa     0.327767       -0.289792         2.70740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61954525     iterations=    28 aa    -0.588408E-01     1.04386        -1.38402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92268122     iterations=     7 aa    -0.156917        -2.14266       -0.153273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61954525     iterations=     9 aa    -0.859431        0.443781        0.521945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61954525     iterations=    13 aa     0.486856        -2.21412       -0.657313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02829259     iterations=    11 aa     -1.77479        0.935442        -1.50146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89337492     iterations=     9 aa     -1.30311        -1.87460        0.981406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55763656     iterations=     7 aa    -0.475726        -2.51462        -1.17611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17383063     iterations=    12 aa      2.96267       -0.433935       -0.440819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28763561     iterations=    12 aa      1.47060       -0.846663         1.17429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54269702     iterations=     8 aa     -1.65695       -0.989472        -1.54036    
guidesymopt> BEST orientation guidesym value     -21.90217203     for aa      1.024381630       -0.1442666075         1.135164412     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5604378     RMS=    0.6875745710E-02
guidesymcheck> mean and sd:         0.3169298952        0.3880898196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8689895402        1.8689895402       -3.1054684995
guidesymcheck> mean and sd:         0.3054251443        0.3425671151 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3589661094        2.2969893186       -3.6112549453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45267 E=    -118.776038720297     steps=   83 RMS= 0.75429E-02 Markov E=    -120.560437825346     t=     2739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45268 E=    -119.637222559209     steps=   61 RMS= 0.71708E-02 Markov E=    -120.560437825346     t=     2739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45269 E=    -120.278004448296     steps=   83 RMS= 0.74831E-02 Markov E=    -120.560437825346     t=     2740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45270 E=    -119.572481932772     steps=   72 RMS= 0.67185E-02 Markov E=    -120.560437825346     t=     2740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45271 E=    -120.147126576187     steps=  123 RMS= 0.53650E-02 Markov E=    -120.560437825346     t=     2740.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45272 E=    -120.481394823421     steps=  153 RMS= 0.69330E-02 Markov E=    -120.560437825346     t=     2740.2
guidesymopt> initial guidesym value for identity orientation=    -19.94408871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64078509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49115954     iterations=    19 aa     0.815562        -1.64033        0.695488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37602891     iterations=     6 aa      2.47461         1.26093        0.807211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63741683     iterations=     7 aa     0.232829        -2.32586        0.971793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63741683     iterations=    15 aa    -0.989077        -1.93938        0.359805    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39103577     iterations=     9 aa     0.397591       -0.948650       -0.762554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49115954     iterations=     8 aa      1.51484        0.657382        -1.84457    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39103577     iterations=     9 aa    -0.566767E-01    -1.12531        -1.56744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34542801     iterations=     8 aa     -1.89266        0.455693         1.94937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46780598     iterations=    11 aa     0.839607         1.82189        0.197366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63741683     iterations=     9 aa      1.37735        -2.19771         1.35891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03636014     iterations=    13 aa    -0.351827        0.712324E-01    -2.43471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46780598     iterations=    10 aa    -0.946580       -0.677696       -0.645365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29438019     iterations=    17 aa    -0.162639       -0.243271        -3.09609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86550053     iterations=    10 aa     0.602429       -0.226977        -1.02108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64078509     iterations=    10 aa      2.26507       -0.224759        0.763672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63741683     iterations=    20 aa    -0.353309        -2.21704        0.707301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63741683     iterations=    16 aa     -2.19744         1.38445        -1.36235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37602891     iterations=    11 aa      1.21945        -2.24474       -0.313662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26633506     iterations=    10 aa      2.18469       -0.175584         1.48597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63741683     iterations=    13 aa     -1.94394       -0.982166       -0.367213    
guidesymopt> BEST orientation guidesym value     -21.39103577     for aa     0.3975913323       -0.9486504396       -0.7625541613     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4813948     RMS=    0.6933045913E-02
guidesymcheck> mean and sd:         0.3571003375        0.3410577099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5490514999        1.5490514999       -2.9467281727
guidesymcheck> mean and sd:         0.3697462777        0.3513968261 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45273 E=    -119.765287513780     steps=   94 RMS= 0.77362E-02 Markov E=    -120.481394823421     t=     2740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45274 E=    -119.387423438925     steps=   68 RMS= 0.79200E-02 Markov E=    -120.481394823421     t=     2740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45275 E=    -119.699148877367     steps=   85 RMS= 0.67704E-02 Markov E=    -120.481394823421     t=     2740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45276 E=    -120.426212465553     steps=  105 RMS= 0.67386E-02 Markov E=    -120.481394823421     t=     2740.4
guidesymopt> initial guidesym value for identity orientation=    -20.04995426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72698909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20463376     iterations=    13 aa    -0.373064E-01    0.493280         1.79863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43078518     iterations=    12 aa    -0.116716       -0.188759        -3.32807    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74322372     iterations=    12 aa     -2.16616         1.49255        -1.37429    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28017597     iterations=     8 aa      1.25534         1.05579        -1.98371    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74549135     iterations=    13 aa     0.911353       -0.126248        -1.58526    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44472267     iterations=     8 aa     0.921455         2.30113        -1.26245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95469614     iterations=     7 aa      1.52442         1.49269         1.76701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48695449     iterations=    17 aa      2.55471        0.123764         1.03677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06649573     iterations=     6 aa    -0.911820       -0.391350E-01    0.971103E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44472267     iterations=    16 aa     -2.20246        -1.25848         1.33387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74322372     iterations=    13 aa     0.940913        0.352849       -0.775791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68487199     iterations=    10 aa     -1.11880        0.400616        -2.25293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71075675     iterations=    16 aa      1.56854        0.505170        0.466733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71075675     iterations=     7 aa     -1.34817       -0.817059        0.854552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72698909     iterations=    16 aa     0.471460        -2.19360       -0.639857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49482851     iterations=    17 aa    -0.226596        -1.12644        0.667086    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.44472267     iterations=    11 aa     0.889591         2.30551        -1.25212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39284847     iterations=     8 aa     0.448215        0.787238        -2.72180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10315873     iterations=    19 aa     0.203321         2.87379        0.151497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26593220     iterations=     7 aa     -1.59562        0.749051         1.20769    
guidesymopt> BEST orientation guidesym value     -21.44472267     for aa     -2.202463475        -1.258481172         1.333873218     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4262125     RMS=    0.6738633514E-02
guidesymcheck> mean and sd:         0.3504565507        0.3195870573 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3545147433        0.3390455853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6760682422        2.8169602625       -3.2636482667
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45277 E=    -119.316737407587     steps=  104 RMS= 0.71148E-02 Markov E=    -120.426212465553     t=     2740.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45278 E=    -119.873634351573     steps=   67 RMS= 0.75181E-02 Markov E=    -120.426212465553     t=     2740.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45279 E=    -120.548739722842     steps=   79 RMS= 0.72614E-02 Markov E=    -120.426212465553     t=     2740.6
guidesymopt> initial guidesym value for identity orientation=    -20.00653836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59211553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43419536     iterations=     9 aa     -1.18871        -1.40578       -0.979413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03114659     iterations=     9 aa    -0.988776         1.09504         2.66062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74313188     iterations=    14 aa    -0.325818        0.952829       -0.833507    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59211553     iterations=     9 aa    -0.280569         2.20868       -0.790522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43419536     iterations=    12 aa    -0.204652        -1.72436       -0.138278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03114659     iterations=    12 aa     0.859548        0.547599       -0.408838    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.59211553     iterations=    10 aa      1.15940        0.648547         2.25825    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.59211553     iterations=    12 aa     0.961712         2.27813        -1.30000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22935359     iterations=     8 aa     0.596914         1.34788        0.904403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22935359     iterations=     6 aa      1.48552        0.105007E-01   -0.979653    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59211553     iterations=     9 aa     -1.67239         1.30267        0.117458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58096837     iterations=    14 aa     0.412756E-01   -0.160850        -1.59267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32772457     iterations=    10 aa     -2.06603       -0.173734         1.86873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74313188     iterations=    15 aa    -0.350787        0.939796       -0.782796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86389025     iterations=    14 aa    -0.770903       -0.500977       -0.568007    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59211553     iterations=    10 aa      2.98503         1.11944        -1.61201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58096837     iterations=     8 aa     0.145580        0.133316         2.52026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03114659     iterations=    13 aa    -0.998158         1.09266         2.66965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86389025     iterations=    11 aa    -0.646503         2.35831        0.972729    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.59211553     iterations=    10 aa     0.873724         2.29043        -1.27092    
guidesymopt> BEST orientation guidesym value     -21.59211553     for aa      2.985026006         1.119440953        -1.612008162     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5487397     RMS=    0.7261429291E-02
guidesymcheck> mean and sd:         0.3611291867        0.4127647868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.5964906229        2.5964906229       -3.5052466189
guidesymcheck> mean and sd:         0.3359484082        0.3092842896 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45280 E=    -120.566488404169     steps=   63 RMS= 0.62980E-02 Markov E=    -120.548739722842     t=     2740.6
guidesymopt> initial guidesym value for identity orientation=    -20.04531001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58936242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.58936242     iterations=    13 aa      1.12529        0.259640E-01     1.41531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08847469     iterations=    13 aa      1.07913        0.148392        -1.18940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52767660     iterations=     9 aa    -0.989489        -2.64369       -0.855952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34783609     iterations=    22 aa      2.39091        0.913462         1.88004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15842952     iterations=     8 aa    -0.299691       -0.898759E-02     1.58356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14777451     iterations=     9 aa      2.20549         1.93677        0.138408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79735061     iterations=     8 aa      2.24936       -0.258347        0.752184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61519747     iterations=    17 aa     0.108572       -0.948356E-01   -0.381874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89424178     iterations=    11 aa     -2.33555         1.68945         1.40691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34783609     iterations=    14 aa     0.548432        -1.79245       -0.539488E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25274936     iterations=     6 aa      1.68492        -1.43440       -0.631431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08847469     iterations=    23 aa      1.09281        0.108211        -1.25738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79735061     iterations=     9 aa      1.29522        -1.73490       -0.165901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61294516     iterations=    11 aa    -0.897974         1.46339        -1.59394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25274936     iterations=    13 aa      2.02967        0.893523        0.651817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22278926     iterations=    16 aa    -0.551328         2.48197       -0.432145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79735061     iterations=     5 aa     -1.07880       -0.920342         2.64638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50281242     iterations=    17 aa     -1.83925        0.519468         1.89372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08847469     iterations=     8 aa      1.50518        -2.12417         1.43117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14777451     iterations=    22 aa      2.19245         1.95236        0.140504    
guidesymopt> BEST orientation guidesym value     -21.58936242     for aa      1.125294582        0.2596396741E-01     1.415306529     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5664884     RMS=    0.6297977579E-02
guidesymcheck> mean and sd:         0.3383148677        0.3096539557 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3558370494        0.4080724456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.6700619023        3.2151316871       -3.5544179702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45281 E=    -120.328250039602     steps=  103 RMS= 0.60324E-02 Markov E=    -120.566488404169     t=     2740.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45282 E=    -120.034647644793     steps=   89 RMS= 0.70932E-02 Markov E=    -120.566488404169     t=     2740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45283 E=    -119.749576162596     steps=  106 RMS= 0.67383E-02 Markov E=    -120.566488404169     t=     2740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45284 E=    -120.709477037758     steps=   92 RMS= 0.73183E-02 Markov E=    -120.566488404169     t=     2740.9
guidesymopt> initial guidesym value for identity orientation=    -20.07560960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53678341    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73448019     iterations=    11 aa      2.04830       -0.806514        0.450633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27898691     iterations=    11 aa    -0.747211        -1.15456        -2.43102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23559213     iterations=     7 aa     -1.76152       -0.563558         2.51193    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27898691     iterations=    11 aa     0.502570       -0.893750       -0.519167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99929927     iterations=     5 aa      2.79111        0.368082       -0.552275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67715623     iterations=    10 aa      1.01134       -0.964408         2.83868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67715623     iterations=    14 aa      2.04976        0.943657       -0.396710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67715623     iterations=     7 aa     0.965603         2.03357        0.359965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47664848     iterations=    21 aa    -0.124339        -2.09104         2.23209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97131242     iterations=     9 aa     0.631407        0.766059        0.194806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53678341     iterations=    11 aa     0.164109        0.943444E-01     2.06240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88966337     iterations=    13 aa     -2.94978        0.318538        0.886599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19529245     iterations=    10 aa      2.93237       -0.365564       -0.289114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58452819     iterations=    11 aa    -0.943721       -0.117233E-01     1.72676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07952476     iterations=    10 aa      2.03778       -0.825828        -1.58133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47664848     iterations=    12 aa    -0.823786         1.57701        -1.67927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97131242     iterations=    27 aa    -0.191370         1.13262         1.74467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41204462     iterations=     8 aa     0.718068        -1.48488        0.634158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19529245     iterations=    12 aa     0.174794       -0.315206         2.69211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08565120     iterations=     6 aa     -1.07800         2.70524        0.810912    
guidesymopt> BEST orientation guidesym value     -21.27898691     for aa     0.5025696985       -0.8937495828       -0.5191674959     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7094770     RMS=    0.7318284798E-02
guidesymcheck> mean and sd:         0.3775833079        0.3398468649 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4058095887        0.4575568697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.9591537740        3.3916776952       -3.7172957166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45285 E=    -119.671509942733     steps=   89 RMS= 0.73284E-02 Markov E=    -120.709477037758     t=     2741.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45286 E=    -120.732917313097     steps=  180 RMS= 0.64834E-02 Markov E=    -120.709477037758     t=     2741.1
guidesymopt> initial guidesym value for identity orientation=    -20.04216658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44801599    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49998887     iterations=    25 aa      2.53834         1.57396        -1.59139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20289081     iterations=    16 aa     0.118486        -1.93137        -1.76614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14705713     iterations=    14 aa      1.33576        -1.29566       -0.671652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82042987     iterations=    12 aa    -0.985957        0.251707        0.981543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29197167     iterations=     9 aa    -0.777054E-01    -2.63191        0.360338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93186957     iterations=     9 aa    -0.567511         1.07616         2.36899    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49998887     iterations=    19 aa     -2.05007        -1.68781         1.45117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93186957     iterations=    10 aa      1.05256       -0.416164        -2.06622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74159584     iterations=    13 aa      2.19682        0.578294       -0.665871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11572270     iterations=    13 aa      1.87173        -1.06638        -1.04985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11572270     iterations=    13 aa      1.97570        0.262085       -0.249132    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.49998887     iterations=    10 aa     -2.29853       -0.687184         1.14714    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.49998887     iterations=    14 aa      1.15034        0.336615         1.88526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87554458     iterations=     7 aa    -0.815379       -0.154342        -2.66539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37672439     iterations=    14 aa     -2.69802         1.11924       -0.388994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93186957     iterations=    12 aa     0.353028        0.879572        0.808532    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49998887     iterations=    21 aa     -1.78085         1.19031        0.202801    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49998887     iterations=    22 aa      2.46644         1.63194        -1.58715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47888384     iterations=     7 aa     0.541697         1.48525       -0.645224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14705713     iterations=    16 aa    -0.602779        -1.81996         2.43631    
guidesymopt> BEST orientation guidesym value     -21.49998887     for aa      1.150336195        0.3366148727         1.885259062     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7329173     RMS=    0.6483421922E-02
guidesymcheck> mean and sd:         0.3734707563        0.3497658982 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3706535307        0.3522757393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45287 E=    -121.023446152450     steps=   87 RMS= 0.71122E-02 Markov E=    -120.732917313097     t=     2741.2
guidesymopt> initial guidesym value for identity orientation=    -20.03422036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81578957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23554774     iterations=     7 aa     -2.70211       -0.283217       -0.338224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81578957     iterations=    13 aa    -0.235464         1.21593         1.75693    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83970415     iterations=    11 aa     0.595408         1.10804        -2.23163    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83970415     iterations=    16 aa     0.994194         1.03225        -2.68330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45392671     iterations=    10 aa    -0.838054       -0.723550       -0.471374    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41693767     iterations=    15 aa     0.106698        0.214369         2.83456    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14669495     iterations=    20 aa     0.242635        -1.00004        -1.05795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76263140     iterations=    17 aa     0.538202        -1.04034         2.29146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26723604     iterations=     8 aa     0.596426        -1.50929        0.436863E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81578957     iterations=    16 aa      1.16325        0.166824E-01    -1.36604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83970415     iterations=    14 aa     0.780951        -2.05173       -0.438640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81578957     iterations=    21 aa    -0.629011         1.22337         2.23496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37809355     iterations=    17 aa      1.73218       -0.718060       -0.636036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83970415     iterations=    12 aa      1.69123        -1.35444        0.170118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26278558     iterations=    13 aa     -1.40913        -1.22405        -1.81886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36038820     iterations=     9 aa     -1.59504        0.131179        0.367348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39656152     iterations=    12 aa    -0.898746        0.122065        0.729520    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14669495     iterations=    22 aa     -2.20393        -1.32054         1.31306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36038820     iterations=     8 aa      1.47640        0.881108         1.32140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83970415     iterations=    10 aa    -0.299533        0.965497       -0.819336    
guidesymopt> BEST orientation guidesym value     -21.14669495     for aa     -2.203927836        -1.320539239         1.313060472     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0234462     RMS=    0.7112177108E-02
guidesymcheck> mean and sd:         0.4102042944        0.3416112944 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4081782504        0.3517569565 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6092875416        1.8965043595       -3.6815440728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45288 E=    -120.974145971021     steps=   79 RMS= 0.65497E-02 Markov E=    -121.023446152450     t=     2741.2
guidesymopt> initial guidesym value for identity orientation=    -19.71482469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07266518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67421756     iterations=     9 aa    -0.628383         2.13192       -0.610407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09807247     iterations=    10 aa     -1.47110       -0.588324        0.563253    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67421756     iterations=    23 aa     0.796373       -0.583226        0.210735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07609057     iterations=    14 aa     -2.12041       -0.354072         1.59242    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57604009     iterations=    12 aa    -0.685367        0.686720        0.360890E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37158654     iterations=    17 aa    -0.444934       -0.810928        0.459902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12294108     iterations=    13 aa     -1.21905        0.698885       -0.979683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11460765     iterations=     7 aa    -0.133212        0.367934         2.30004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84710960     iterations=    10 aa    -0.501861        0.849632         1.37432    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67421756     iterations=     7 aa      1.11453        0.235017         1.73232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89425919     iterations=    15 aa    -0.470329         1.03048        0.751969    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67421756     iterations=    10 aa     0.718320       -0.674095       -0.123236E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34386575     iterations=    13 aa     -1.57227        -1.74116        0.166034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57604009     iterations=    26 aa     0.237555         1.10473        -1.77641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08792903     iterations=    13 aa    -0.540848E-01    -1.65484       -0.592181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75145949     iterations=     9 aa      1.28650       -0.258875         2.52405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57604009     iterations=    12 aa     0.369323         1.11288        -1.96748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12294108     iterations=    22 aa     0.746105         1.99916         1.53894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07266518     iterations=    12 aa      1.67919         2.67360       -0.319711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95281220     iterations=    15 aa     0.332662         1.34214       -0.553646    
guidesymopt> BEST orientation guidesym value     -20.67421756     for aa      1.114534364        0.2350166873         1.732322294     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9741460     RMS=    0.6549722405E-02
guidesymcheck> mean and sd:         0.4541668839        0.3594098519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5733072130        1.5733072130       -3.7299918373
guidesymcheck> mean and sd:         0.4477873224        0.3459334719 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45289 E=    -120.626195590279     steps=  104 RMS= 0.73797E-02 Markov E=    -120.974145971021     t=     2741.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45290 E=    -119.672603234891     steps=  105 RMS= 0.63510E-02 Markov E=    -120.974145971021     t=     2741.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45291 E=    -118.953806799520     steps=   77 RMS= 0.72569E-02 Markov E=    -120.974145971021     t=     2741.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45292 E=    -121.181587998606     steps=   68 RMS= 0.78888E-02 Markov E=    -120.974145971021     t=     2741.5
guidesymopt> initial guidesym value for identity orientation=    -20.05079049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26473546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46954338     iterations=    12 aa      2.33750       -0.633249        -1.39293    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78682198     iterations=     9 aa     0.518781        -2.35102         1.09970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78682198     iterations=    12 aa      1.47393        -2.18765         1.38958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26473546     iterations=    13 aa    -0.277363        0.381103         2.93267    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42679298     iterations=    11 aa     0.247100        -1.07393         1.79007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06926707     iterations=    19 aa     0.317308        0.951371       -0.279859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83853169     iterations=     9 aa      1.99545        0.228859       -0.428257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89272747     iterations=     8 aa     0.114720        0.880603        -2.83833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98569446     iterations=     7 aa      1.79211        0.283616        -2.34650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78801754     iterations=    14 aa     0.232645         1.76083        -2.26724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42679298     iterations=    12 aa     -1.43150         2.19441         1.30044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26473546     iterations=    10 aa     0.333418        0.438111E-01    -1.16012    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78682198     iterations=    13 aa      1.02435        0.170877        -1.09390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42679298     iterations=    16 aa     -1.94000         1.97072         1.41186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05976256     iterations=    10 aa      1.13642       -0.794988         1.10722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42679298     iterations=    12 aa      1.96191         1.04171       -0.367484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06551498     iterations=    11 aa     -1.86003        0.554399         1.43271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06926707     iterations=     8 aa    -0.941613        0.744527         1.93000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26473546     iterations=     8 aa     0.617231E-01    0.337120         1.33561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14693991     iterations=    10 aa      1.76256       -0.560321         1.29889    
guidesymopt> BEST orientation guidesym value     -20.78682198     for aa      1.024350415        0.1708765907        -1.093895053     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1815880     RMS=    0.7888769155E-02
guidesymcheck> mean and sd:         0.4671490450        0.4195545598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8718193928        1.8718193928       -3.7440537151
guidesymcheck> mean and sd:         0.4690422856        0.4302074839 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.3899469048        4.2617662976       -3.7440537151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45293 E=    -121.180875618588     steps=   78 RMS= 0.74788E-02 Markov E=    -121.181587998606     t=     2741.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45294 E=    -120.368186617273     steps=   83 RMS= 0.76136E-02 Markov E=    -121.180875618588     t=     2741.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45295 E=    -119.762166216990     steps=   92 RMS= 0.79346E-02 Markov E=    -121.180875618588     t=     2741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45296 E=    -119.426265789389     steps=  106 RMS= 0.75941E-02 Markov E=    -121.180875618588     t=     2741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45297 E=    -120.406661129045     steps=   75 RMS= 0.70606E-02 Markov E=    -121.180875618588     t=     2741.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45298 E=    -120.899711645542     steps=   64 RMS= 0.76857E-02 Markov E=    -121.180875618588     t=     2741.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45299 E=    -119.590082051330     steps=  103 RMS= 0.65788E-02 Markov E=    -121.180875618588     t=     2741.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45300 E=    -119.904377851663     steps=  100 RMS= 0.59761E-02 Markov E=    -121.180875618588     t=     2741.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45301 E=    -120.402249954197     steps=  152 RMS= 0.73180E-02 Markov E=    -121.180875618588     t=     2742.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45302 E=    -120.627971109467     steps=   89 RMS= 0.72944E-02 Markov E=    -121.180875618588     t=     2742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45303 E=    -120.565036348411     steps=   64 RMS= 0.64362E-02 Markov E=    -121.180875618588     t=     2742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45304 E=    -120.844178769420     steps=   76 RMS= 0.59997E-02 Markov E=    -121.180875618588     t=     2742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45305 E=    -121.182493148972     steps=   62 RMS= 0.38126E-02 Markov E=    -121.180875618588     t=     2742.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45306 E=    -118.481989417982     steps=  112 RMS= 0.61817E-02 Markov E=    -121.182493148972     t=     2742.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45307 E=    -121.418794051532     steps=   64 RMS= 0.78714E-02 Markov E=    -121.182493148972     t=     2742.3
guidesymopt> initial guidesym value for identity orientation=    -20.04911047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42326760    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42326760     iterations=     7 aa     0.204256       -0.715036E-02     1.11523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04961841     iterations=     9 aa    -0.764796         2.09889         2.09937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22326847     iterations=    16 aa      1.49096        0.996791        -1.62010    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01669167     iterations=    13 aa    -0.262304         2.25576       -0.785775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42326760     iterations=    10 aa      3.09281         1.00263       -0.249256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17773294     iterations=     8 aa     0.342394        0.138562        -2.44838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10672974     iterations=     8 aa      1.01434        -1.60823        -1.01388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23431811     iterations=     9 aa    -0.400090       -0.376807         3.03132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43553472     iterations=     7 aa     -2.79954       -0.443942       -0.221767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42326760     iterations=    34 aa      3.08603         1.02021       -0.250303    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01669167     iterations=    12 aa     0.290022       -0.987086       -0.972592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10591570     iterations=    12 aa     0.615406        0.682588       -0.955854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25132364     iterations=    14 aa    -0.512441        -1.92367       -0.310835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04961841     iterations=     8 aa      1.38877        0.865545        0.233854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09733202     iterations=     9 aa     -2.10878       -0.603562        -1.11597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92033236     iterations=    11 aa      1.45830         2.66030         1.53388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43553472     iterations=     8 aa     0.344701        -2.92328        0.434299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62528478     iterations=    13 aa     -1.30103         1.13434        -2.83800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05251318     iterations=     8 aa      2.78833       -0.590717       -0.579303E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01669167     iterations=    15 aa     -1.35571         1.68377       -0.161042    
guidesymopt> BEST orientation guidesym value     -21.01669167     for aa     -1.355709319         1.683774054       -0.1610421335     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4187941     RMS=    0.7871436429E-02
guidesymcheck> mean and sd:         0.4531883761        0.3517728002 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412598701        0.3401540370 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45308 E=    -121.418360915249     steps=   83 RMS= 0.78966E-02 Markov E=    -121.418794051532     t=     2742.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45309 E=    -120.795733762146     steps=  199 RMS= 0.78022E-02 Markov E=    -121.418360915249     t=     2742.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45310 E=    -120.054315613523     steps=  104 RMS= 0.67118E-02 Markov E=    -121.418360915249     t=     2742.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45311 E=    -121.418898098602     steps=   87 RMS= 0.66900E-02 Markov E=    -121.418360915249     t=     2742.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45312 E=    -120.310943526028     steps=  103 RMS= 0.70138E-02 Markov E=    -121.418898098602     t=     2742.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45313 E=    -119.744025043771     steps=   84 RMS= 0.69420E-02 Markov E=    -121.418898098602     t=     2742.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45314 E=    -120.650427546161     steps=   95 RMS= 0.71309E-02 Markov E=    -121.418898098602     t=     2742.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45315 E=    -120.805478949135     steps=   66 RMS= 0.73693E-02 Markov E=    -121.418898098602     t=     2742.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45316 E=    -119.456204421343     steps=   97 RMS= 0.75041E-02 Markov E=    -121.418898098602     t=     2742.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45317 E=    -120.772253723884     steps=   88 RMS= 0.79789E-02 Markov E=    -121.418898098602     t=     2742.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45318 E=    -121.422219841431     steps=   81 RMS= 0.63685E-02 Markov E=    -121.418898098602     t=     2742.9
guidesymopt> initial guidesym value for identity orientation=    -20.06173329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00904215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97743474     iterations=     9 aa      1.29987       -0.204160       -0.956102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24087628     iterations=    11 aa      1.79594         1.04308       -0.604953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43965285     iterations=    14 aa    -0.333474        -1.99168         1.99798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31484620     iterations=     9 aa     -1.28654       -0.369499        0.367748    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00904215     iterations=    10 aa    -0.151304E-03    -1.08239        -1.47520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12430571     iterations=    13 aa    -0.143721         1.18588        0.250297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97011510     iterations=     9 aa    -0.673112         2.06717         2.06675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08377676     iterations=    12 aa     -2.30327        0.265412        -2.25198    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00904215     iterations=    12 aa      1.11653        0.511222         2.14948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60067443     iterations=    11 aa     -1.11228       -0.330430         1.91819    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00904215     iterations=    14 aa    -0.421102        -1.13864        -2.09960    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00904215     iterations=     8 aa      2.66956         1.47979        -1.54647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90232568     iterations=    12 aa     -1.48603        -1.77093       -0.553038    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00904215     iterations=    11 aa     0.651876         2.35246        -1.14192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98844706     iterations=    11 aa     0.921434        -1.60444        0.580182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37524404     iterations=    12 aa     -2.68616         1.35202       -0.105531E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00904215     iterations=    10 aa     -1.32861         1.71674       -0.172011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08377676     iterations=    16 aa    -0.544898         1.48163        0.634858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24087628     iterations=    24 aa      2.31280       -0.233610        -1.30445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60067443     iterations=    10 aa     -1.10968       -0.556819         2.22381    
guidesymopt> BEST orientation guidesym value     -21.00904215     for aa      2.669558855         1.479794697        -1.546467093     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4222198     RMS=    0.6368488523E-02
guidesymcheck> mean and sd:         0.4895560423        0.4987098302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.2533558873        3.2533558873       -3.7236050766
guidesymcheck> mean and sd:         0.4548570231        0.3702788642 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45319 E=    -120.644902519173     steps=  101 RMS= 0.68948E-02 Markov E=    -121.422219841431     t=     2743.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45320 E=    -121.421036895332     steps=   52 RMS= 0.57703E-02 Markov E=    -121.422219841431     t=     2743.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45321 E=    -121.422200905778     steps=   64 RMS= 0.67088E-02 Markov E=    -121.421036895332     t=     2743.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45322 E=    -119.693875950508     steps=  144 RMS= 0.65675E-02 Markov E=    -121.422200905778     t=     2743.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45323 E=    -120.168894552367     steps=   73 RMS= 0.58172E-02 Markov E=    -121.422200905778     t=     2743.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45324 E=    -119.258581420985     steps=  112 RMS= 0.74283E-02 Markov E=    -121.422200905778     t=     2743.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45325 E=    -121.413446079768     steps=   63 RMS= 0.69847E-02 Markov E=    -121.422200905778     t=     2743.3
guidesymopt> initial guidesym value for identity orientation=    -20.04144440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04193204    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04193204     iterations=    14 aa     -2.33485       -0.397764         1.00860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18582064     iterations=     9 aa     0.745961         1.13379        0.428157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23635558     iterations=    18 aa     -1.01907         2.38918        0.843075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13490403     iterations=    21 aa     -1.51539        0.403796         2.25275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90776093     iterations=    15 aa     -1.19481        -1.79600        0.191567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40802133     iterations=    14 aa    -0.198066        -2.03916         2.11628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41992768     iterations=    14 aa     0.307713        0.102178E-01    -1.10922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85748020     iterations=     9 aa     0.654979        -2.46779        0.442411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99098542     iterations=    12 aa     -1.67642        0.609679        0.165127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41992768     iterations=     8 aa     -2.41647        -1.51012       -0.140062E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90776093     iterations=     7 aa      2.24411        -1.74522         1.52947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04439945     iterations=     8 aa     -1.05689        0.886535        -2.03960    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04193204     iterations=    13 aa     0.303406       -0.969377       -0.925977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04439945     iterations=     8 aa    -0.216257E-01     2.33022         1.29880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90776093     iterations=    20 aa     -1.55018         2.59413        -1.56906    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04193204     iterations=    11 aa     -2.30115       -0.907275         1.19183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90776093     iterations=    14 aa    -0.257967         1.12444         1.77068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12842891     iterations=     9 aa      1.64261       -0.899375         1.67190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13490403     iterations=    22 aa    -0.775129E-01     1.18789        0.150146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12842891     iterations=    23 aa     0.332316        -1.55555        0.399869    
guidesymopt> BEST orientation guidesym value     -21.04193204     for aa     0.3034059740       -0.9693772128       -0.9259769642     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4134461     RMS=    0.6984676176E-02
guidesymcheck> mean and sd:         0.4498262782        0.3626469532 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4852255141        0.4972548615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.2898042749        3.9571442015       -3.7320764891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45326 E=    -120.318251778498     steps=  103 RMS= 0.76590E-02 Markov E=    -121.413446079768     t=     2743.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45327 E=    -119.947117838074     steps=   70 RMS= 0.73011E-02 Markov E=    -121.413446079768     t=     2743.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45328 E=    -120.683858631404     steps=  187 RMS= 0.70492E-02 Markov E=    -121.413446079768     t=     2743.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45329 E=    -121.109127047216     steps=   68 RMS= 0.53114E-02 Markov E=    -121.413446079768     t=     2743.6
guidesymopt> initial guidesym value for identity orientation=    -19.89189800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44408224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04306350     iterations=    21 aa    -0.844883        0.972006         1.31737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35304534     iterations=    25 aa     -1.11455        0.590824        -2.32141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04306350     iterations=    15 aa     -2.00533        -1.00038        -1.31610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94989399     iterations=    15 aa     -1.43168        -2.65753         1.54622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00673116     iterations=    10 aa     0.750108         1.71472        -1.02277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10083518     iterations=    19 aa     0.229232         1.46231       -0.166246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86134419     iterations=    17 aa     -1.07451        -1.89023        0.262770    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89064753     iterations=     8 aa    -0.549874         1.49531        -1.14344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86134419     iterations=     9 aa     0.503124        0.847868        0.385982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35304534     iterations=     8 aa     -1.25554         2.24472         1.28585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87033819     iterations=    13 aa    -0.830538         2.08131         2.17735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86134419     iterations=    13 aa     -1.81291        -1.20243       -0.274922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34451824     iterations=    11 aa     -2.88576       -0.509184E-01   -0.240378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00867403     iterations=     8 aa    -0.655834       -0.950829        0.888966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91887463     iterations=     9 aa     -1.37338        0.809255       -0.348681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10083518     iterations=    14 aa    -0.399806         1.44552        0.522121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26027953     iterations=     8 aa      1.19651        -1.63498        -1.37446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15926552     iterations=    10 aa     0.428239        -1.18857         1.59650    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35304534     iterations=    12 aa     -1.06277         2.29032         1.23020    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94989399     iterations=    18 aa    -0.872047        -1.09834        -2.62831    
guidesymopt> BEST orientation guidesym value     -20.94989399     for aa     -1.431681389        -2.657529228         1.546221426     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1091270     RMS=    0.5311437002E-02
guidesymcheck> mean and sd:         0.4484053156        0.4034946508 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.2879806113        2.2879806113       -3.0883005911
guidesymcheck> mean and sd:         0.4440615289        0.3800964468 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.0947738008        2.4723255199       -3.4098099221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45330 E=    -120.295632603686     steps=   97 RMS= 0.58496E-02 Markov E=    -121.109127047216     t=     2743.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45331 E=    -121.105495618887     steps=   75 RMS= 0.71158E-02 Markov E=    -121.109127047216     t=     2743.7
guidesymopt> initial guidesym value for identity orientation=    -19.95658241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39026541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30456468     iterations=    10 aa     0.271262       -0.372459        -3.09759    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39026541     iterations=    14 aa    -0.403242        -2.36442        -1.05320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09382241     iterations=    10 aa     -1.18461        0.793934         2.03563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80016997     iterations=    14 aa     0.517703       -0.266296         2.58950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29362441     iterations=    13 aa      1.85757        0.960704       -0.684880    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88959601     iterations=     7 aa      1.03000        0.174898        -1.18520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10910368     iterations=     9 aa      2.86954       -0.656898        0.416852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29362441     iterations=    17 aa    -0.440409         2.10863        0.921529    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88959601     iterations=    14 aa     -2.22356         1.39169        -1.36912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12120849     iterations=    25 aa     0.949712        0.945475        0.801775E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00118767     iterations=    11 aa     -1.98406       -0.482063        -2.44518    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88959601     iterations=    10 aa    -0.276337        -2.23835        0.708668    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88991276     iterations=    13 aa     -2.09133        0.721878        0.477753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23239103     iterations=     6 aa     -1.22042         2.35137        0.921467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22049366     iterations=     8 aa      2.38479       -0.891107        0.264779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23239103     iterations=    10 aa      2.45197        0.538028       -0.662995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84919898     iterations=    10 aa      2.65247        -1.34077       -0.748646    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88959601     iterations=    15 aa    -0.383637         1.11766         1.96425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40674531     iterations=     6 aa      1.34290         1.72309        0.128427    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88991276     iterations=     6 aa      1.03771       -0.861151E-01     1.23047    
guidesymopt> BEST orientation guidesym value     -20.88991276     for aa     -2.091329601        0.7218783776        0.4777531546     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1054956     RMS=    0.7115758040E-02
guidesymcheck> mean and sd:         0.4608879298        0.3950782755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1353555597        2.1353555597       -3.1456687479
guidesymcheck> mean and sd:         0.4440519250        0.3426347044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6825887021        2.2504008612       -3.5559041765
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45332 E=    -120.212859478534     steps=   86 RMS= 0.66657E-02 Markov E=    -121.105495618887     t=     2743.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45333 E=    -120.561252984306     steps=   98 RMS= 0.75885E-02 Markov E=    -121.105495618887     t=     2743.9
guidesymopt> initial guidesym value for identity orientation=    -20.06187449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34610513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03425561     iterations=     9 aa      2.43362        -1.89271       -0.419989    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.34610513     iterations=    21 aa     -1.00482        -3.04773         1.52732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53732895     iterations=     9 aa    -0.666581        -2.35264        -1.09348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91158292     iterations=    16 aa     -1.46087       -0.544747        -1.85530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03425561     iterations=    10 aa    -0.294373       -0.294276E-01    -1.38879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64744533     iterations=    12 aa     -1.07372        0.163686        -1.72005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92414068     iterations=    15 aa     -2.25690         1.20318        -1.25601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30707507     iterations=     9 aa     0.633549E-01    -1.61962        0.967507E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92414068     iterations=    24 aa     -1.48925        -1.60160        0.712246E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08004272     iterations=    10 aa    -0.293427         1.43145       -0.302831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21198021     iterations=    14 aa     -2.93885        -1.00487       -0.499711    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34610513     iterations=    15 aa     -1.83878        -2.15294         1.49555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81416818     iterations=    14 aa     -2.28187         1.08785       -0.433572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18421647     iterations=    10 aa     0.961402         1.08591         1.19536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43889451     iterations=    16 aa    -0.859716       -0.746741         3.06838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92414068     iterations=    10 aa     -2.33169        0.960173E-01   -0.866685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64744533     iterations=    25 aa    -0.303077       -0.927453        0.861278    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34610513     iterations=    17 aa      1.00672       -0.198003         1.05783    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34610513     iterations=    17 aa     0.256232       -0.987515       -0.999934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53732895     iterations=    15 aa    -0.686931        0.661268        0.616290E-01
guidesymopt> BEST orientation guidesym value     -21.34610513     for aa      1.006718923       -0.1980025754         1.057829493     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5612530     RMS=    0.7588508840E-02
guidesymcheck> mean and sd:         0.3652915664        0.3628257218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0910569628        2.0910569628       -3.3933732200
guidesymcheck> mean and sd:         0.3914744745        0.4303630823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.5990469213        2.9449330539       -3.0737870984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45334 E=    -120.342217867765     steps=  169 RMS= 0.65560E-02 Markov E=    -120.561252984306     t=     2744.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45335 E=    -120.113435876731     steps=  145 RMS= 0.69128E-02 Markov E=    -120.561252984306     t=     2744.1
guidesymopt> initial guidesym value for identity orientation=    -20.29748727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62819739    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62819739     iterations=    15 aa     -1.95687       -0.987129       -0.427318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61544658     iterations=    15 aa    -0.476918       -0.558634       -0.523339E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18040920     iterations=     8 aa    -0.502311         2.16704       -0.664552    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18040920     iterations=    13 aa    -0.212766        -1.14517        -1.79748    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61544658     iterations=    16 aa     -1.47976         2.30378        0.999576    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18040920     iterations=    15 aa      1.01662         1.13918         2.80978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62868088     iterations=     8 aa    -0.798689         1.24251        -1.35303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57277541     iterations=    10 aa    -0.184927        -3.15938        0.121498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62819739     iterations=    11 aa      1.02362        0.213897        -1.16025    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40479676     iterations=    16 aa    -0.202071        -1.56181       -0.317147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31181956     iterations=    11 aa     0.344875         1.19524        -2.45484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97678716     iterations=    14 aa     -2.05412        -1.47653       -0.703427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40479676     iterations=    10 aa     0.998243        -1.30177        0.904712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62966140     iterations=    11 aa     -2.31885        0.472564       -0.943173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62868088     iterations=    16 aa      1.80593       -0.560711E-01    0.222522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86323709     iterations=     9 aa    -0.209909       -0.343241         1.65935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01091251     iterations=     9 aa    -0.938956        -1.38415       -0.611083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61544658     iterations=     8 aa      1.16561         2.11338        0.161838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86323709     iterations=    11 aa    -0.355488        0.103402       -0.920693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97678716     iterations=     9 aa     0.884391        0.258650        -2.13720    
guidesymopt> BEST orientation guidesym value     -21.18040920     for aa      1.016615718         1.139181074         2.809781949     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1134359     RMS=    0.6912799309E-02
guidesymcheck> mean and sd:         0.3671926463        0.3055094507 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4862875408        1.4862875408       -3.3091310962
guidesymcheck> mean and sd:         0.3904890747        0.4114441674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.8028298770        3.9170696468       -3.2347882112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45336 E=    -120.906048614697     steps=  129 RMS= 0.67170E-02 Markov E=    -120.113435876731     t=     2744.2
guidesymopt> initial guidesym value for identity orientation=    -20.50678554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59264956    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73220179     iterations=    10 aa     0.403976        -2.09709        -1.52309    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74952746     iterations=     9 aa    -0.467604       -0.964243        0.198109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36070268     iterations=     9 aa    -0.859126         1.02028       -0.410196E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54144444     iterations=     9 aa      2.22159        0.673385E-01     2.14626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19596923     iterations=    11 aa    -0.535580       -0.781446        -1.70376    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90268882     iterations=    10 aa     0.675530        0.694492       -0.165285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74952746     iterations=     7 aa      1.94497        0.911286       -0.688119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80297976     iterations=    15 aa     -1.02308        0.256742         1.25789    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10951568     iterations=    19 aa      1.16936        0.364500         1.94903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73220179     iterations=     9 aa     0.993330        -1.69501        -1.10774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80297976     iterations=    12 aa    -0.912025        0.445200        0.879933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11343710     iterations=    11 aa     0.382111        0.312272       -0.518044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66081134     iterations=    12 aa     0.740771        -1.80937        -1.75305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60424461     iterations=    10 aa     0.578539       -0.766014         2.35118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90268882     iterations=    13 aa     -2.22606       -0.485436       -0.747476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36921370     iterations=    16 aa    -0.852830        -1.92399         1.44348    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10951568     iterations=    16 aa      1.07417       -0.145142         1.17869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19873487     iterations=     9 aa    -0.794780        0.480965         1.81681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73220179     iterations=    11 aa    -0.369449         1.54862        -1.80827    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74952746     iterations=    14 aa      1.32457       -0.869314         2.67385    
guidesymopt> BEST orientation guidesym value     -21.10951568     for aa      1.169362824        0.3644997453         1.949025524     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9060486     RMS=    0.6717028570E-02
guidesymcheck> mean and sd:         0.4066157862        0.3249682487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4109049051        0.3409335612 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45337 E=    -120.221532851990     steps=  103 RMS= 0.56820E-02 Markov E=    -120.906048614697     t=     2744.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45338 E=    -120.265680331063     steps=   87 RMS= 0.64511E-02 Markov E=    -120.906048614697     t=     2744.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45339 E=    -120.198304265177     steps=  125 RMS= 0.75353E-02 Markov E=    -120.906048614697     t=     2744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45340 E=    -120.465574937198     steps=   82 RMS= 0.75203E-02 Markov E=    -120.906048614697     t=     2744.5
guidesymopt> initial guidesym value for identity orientation=    -20.15078205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23554064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39511087     iterations=    15 aa     0.903168        -1.80044        -1.12187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64713371     iterations=     8 aa     -2.40255        0.282338        -1.04968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55022611     iterations=     9 aa     0.167343E-02    -1.19560         1.10329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35812783     iterations=    15 aa    -0.640065         1.81016        -1.86633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39511087     iterations=    12 aa      1.51600         1.48047         1.38484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40633127     iterations=    18 aa    -0.815555       -0.258102         1.72824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25339482     iterations=    12 aa      1.22590         2.83717       -0.123357    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23554064     iterations=    17 aa     0.535108         2.31975        -1.08745    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23554064     iterations=    12 aa      2.18760         1.79780        -1.53443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39957559     iterations=    12 aa    -0.937529        -2.36671        -1.21050    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23554064     iterations=    14 aa     -2.07243        0.722846        0.534706    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23554064     iterations=    11 aa     -2.27270        0.116798        0.842400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18275148     iterations=    15 aa    -0.350353        -1.37550        -1.03510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17527138     iterations=    11 aa     0.287570       -0.829287        0.436378E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86918376     iterations=     8 aa     0.422022        -1.59083         2.32643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86918376     iterations=     8 aa     0.509525        -1.60400         2.39680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35812783     iterations=    10 aa     -1.54296        0.968670E-01   -0.120128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25339482     iterations=     9 aa     0.951058E-01    -3.21678        0.832999E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90516372     iterations=     7 aa     0.162917       -0.404728         1.47827    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35812783     iterations=    20 aa      1.34188         1.02421        0.980712    
guidesymopt> BEST orientation guidesym value     -21.23554064     for aa      2.187602576         1.797801936        -1.534425561     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4655749     RMS=    0.7520316821E-02
guidesymcheck> mean and sd:         0.3826319786        0.3355526420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4275813940        1.4275813940       -2.9634325409
guidesymcheck> mean and sd:         0.3580002955        0.3072592638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3306788010        2.3745867668       -3.5503277514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45341 E=    -119.202572117850     steps=   77 RMS= 0.70717E-02 Markov E=    -120.465574937198     t=     2744.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45342 E=    -120.832355622584     steps=  218 RMS= 0.74067E-02 Markov E=    -120.465574937198     t=     2744.7
guidesymopt> initial guidesym value for identity orientation=    -20.09399974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73161557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41934336     iterations=    13 aa     0.216746         1.54574       -0.283893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61258545     iterations=    12 aa      1.10097        0.119161        -1.48898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52443614     iterations=    12 aa    -0.462773        0.677097       -0.796896    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39922911     iterations=    12 aa      1.10102         1.89053        0.884828E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24529738     iterations=    17 aa      1.10928         2.27788        -1.25282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67335849     iterations=    14 aa      1.04130        -1.11430         2.29195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61258545     iterations=    14 aa     -1.77827        -1.24147       -0.368659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52443614     iterations=     8 aa      2.41765        0.100801        0.568072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97634921     iterations=     9 aa     -1.27111        0.838647        0.171050E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26228736     iterations=    14 aa      2.31832        0.630114         1.59624    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12253000     iterations=     7 aa    -0.635415         1.66451        -2.19781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67335849     iterations=     9 aa      2.18673        0.157246        -1.12251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17885109     iterations=     9 aa      1.89898       -0.161510        0.295909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35306186     iterations=     6 aa     -2.39781         1.27051         1.24456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20422049     iterations=    10 aa     -1.40854         2.41315        0.320431E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35674156     iterations=    10 aa     0.884132       -0.293816        -2.34955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37625307     iterations=    13 aa     0.905117         1.56069        -1.00500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52443614     iterations=    11 aa    -0.323109        -2.61231        -1.00904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73161557     iterations=    10 aa     -1.12153         2.76568       -0.138565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52443614     iterations=    16 aa    -0.792189        0.175079        0.628354    
guidesymopt> BEST orientation guidesym value     -21.24529738     for aa      1.109282506         2.277876539        -1.252824082     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8323556     RMS=    0.7406747337E-02
guidesymcheck> mean and sd:         0.3736485382        0.3357015750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7828082041        1.7828082041       -3.3587797682
guidesymcheck> mean and sd:         0.3573859926        0.2915573272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3881145753        1.5475129420       -3.7428797313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45343 E=    -120.444876557784     steps=   90 RMS= 0.62838E-02 Markov E=    -120.832355622584     t=     2744.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45344 E=    -120.659013145725     steps=   86 RMS= 0.43248E-02 Markov E=    -120.832355622584     t=     2744.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45345 E=    -119.628144379327     steps=  168 RMS= 0.77130E-02 Markov E=    -120.832355622584     t=     2744.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45346 E=    -120.577234844296     steps=  106 RMS= 0.74165E-02 Markov E=    -120.832355622584     t=     2744.9
guidesymopt> initial guidesym value for identity orientation=    -20.03890110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30379826    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43643558     iterations=    18 aa      2.16811        0.317469E-01    0.533970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29014466     iterations=    15 aa     -2.47803       -0.425238E-01   -0.713270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02618368     iterations=    13 aa     -1.41129        0.853462         1.87146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02618368     iterations=    17 aa      1.66676        0.351922        -2.00191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29014466     iterations=     8 aa     -1.67590         2.54762        -1.24425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20579311     iterations=    13 aa      2.05600       -0.198345         2.14398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10164333     iterations=    17 aa    -0.346973         1.49769         1.88494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00332128     iterations=     8 aa      1.33133        -1.17734       -0.831790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30263730     iterations=    12 aa     -1.00826         2.45414        0.981886    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43643558     iterations=    13 aa     0.669529        -2.18305       -0.945636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12571895     iterations=    26 aa     -1.79486        0.531885       -0.451440    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.43643558     iterations=    11 aa    -0.161094         1.18355        -1.78899    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43643558     iterations=    12 aa    -0.255827E-01    -2.43398        -1.23875    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35087758     iterations=     9 aa     0.293727       -0.977756       -0.863167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23218337     iterations=    10 aa     -2.77869       -0.714686        0.558100E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35087758     iterations=     9 aa    -0.181063        -1.11495        -1.67820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18393067     iterations=     9 aa     -1.07196        0.245534        -1.45257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04345839     iterations=     6 aa      1.34910        -2.54229       -0.163503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43511798     iterations=     8 aa    -0.823702         1.18211        0.531761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37889452     iterations=    15 aa     0.554447E-01   -0.155936        -1.09806    
guidesymopt> BEST orientation guidesym value     -21.35087758     for aa    -0.1810630835        -1.114953501        -1.678204033     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5772348     RMS=    0.7416453816E-02
guidesymcheck> mean and sd:         0.3823574495        0.5106843579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.7157831383        3.7157831383       -3.7065315213
guidesymcheck> mean and sd:         0.3796741616        0.4408619699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.9596073567        6.6753904951       -3.7065315213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45347 E=    -118.880091263080     steps=   95 RMS= 0.72331E-02 Markov E=    -120.577234844296     t=     2745.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45348 E=    -120.577641729305     steps=   70 RMS= 0.67877E-02 Markov E=    -120.577234844296     t=     2745.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45349 E=    -120.577030262376     steps=   55 RMS= 0.74737E-02 Markov E=    -120.577641729305     t=     2745.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45350 E=    -120.187469707109     steps=   77 RMS= 0.78314E-02 Markov E=    -120.577030262376     t=     2745.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45351 E=    -121.727939351437     steps=   87 RMS= 0.68570E-02 Markov E=    -120.577030262376     t=     2745.2
guidesymopt> initial guidesym value for identity orientation=    -20.31499812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69547712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38340202     iterations=    16 aa    -0.567442        -1.43442         2.89352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31774101     iterations=    11 aa    -0.232007        0.949503        -1.06625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57981584     iterations=    10 aa      1.97989        -2.12128         1.31174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38340202     iterations=    12 aa    -0.434618E-01     1.17736        -1.95434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28513878     iterations=    15 aa    -0.241780        0.927541        -1.86202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20554040     iterations=     9 aa    -0.597516         2.42549        -1.02578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24821737     iterations=     7 aa    -0.489570        -1.75210       -0.193331    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37895274     iterations=     8 aa     0.570884       -0.812485       -0.331307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24391550     iterations=     8 aa     0.293751E-01    0.738019         2.78152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17531786     iterations=     8 aa      1.82746        -1.22113        0.599466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38340202     iterations=    12 aa     0.592910E-01     1.21509        -2.10301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28266684     iterations=    11 aa      1.60578        0.699628         2.51783    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69547712     iterations=    14 aa    -0.831439        -3.08959        0.230292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55174917     iterations=     9 aa     0.355471        -2.30761        0.831902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57981584     iterations=     9 aa    -0.269146E-01    -2.45643        0.843344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17243631     iterations=    12 aa      1.28310       -0.588851       -0.272060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38340202     iterations=    10 aa      2.07313         1.18267         1.04854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03285060     iterations=     7 aa      1.60681       -0.459153E-01     2.37942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15776566     iterations=    10 aa     0.287794         1.46518        0.642548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28513878     iterations=     9 aa    -0.227521E-02    -2.67553        -1.09639    
guidesymopt> BEST orientation guidesym value     -21.37895274     for aa     0.5708844596       -0.8124852396       -0.3313072279     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7279394     RMS=    0.6857018330E-02
guidesymcheck> mean and sd:         0.4073105893        0.5023220747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.2989639242        3.2989639242       -3.7370779536
guidesymcheck> mean and sd:         0.4297376504        0.5366304635 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.3426366180        6.6416005422       -3.7370779536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45352 E=    -121.101164399903     steps=   94 RMS= 0.55093E-02 Markov E=    -121.727939351437     t=     2745.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45353 E=    -121.943795175114     steps=   66 RMS= 0.70554E-02 Markov E=    -121.727939351437     t=     2745.3
guidesymopt> initial guidesym value for identity orientation=    -20.11515625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49982479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20177049     iterations=     8 aa      1.21155        0.581426        0.700932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84236284     iterations=     6 aa     -1.15746         1.04605        0.103512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54029555     iterations=     7 aa    -0.558648E-01    -2.47251        0.734058    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54678194     iterations=    10 aa     -2.36410         1.45908        -1.38603    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54678194     iterations=    17 aa    -0.684047        -2.12595        0.311392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21293351     iterations=     9 aa    -0.941559        0.499784       -0.464505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04753234     iterations=     7 aa     0.200593        0.723502       -0.316849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22656448     iterations=     9 aa     -1.29894         1.90800       -0.708733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29388386     iterations=     6 aa    -0.652037        -1.24565        -1.58100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49982479     iterations=    11 aa     0.139082       -0.136284       -0.381673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35368969     iterations=    13 aa      1.03478        -2.20595       -0.713078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49951494     iterations=     9 aa    -0.529361       -0.551657       -0.411914E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21353713     iterations=    15 aa     0.288522         1.04224        -2.00443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03558461     iterations=     9 aa     0.199335       -0.440977        0.906729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49951494     iterations=    14 aa    -0.869646        0.580315E-01    -1.69054    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85256561     iterations=     9 aa     0.171221         2.66095       -0.664598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08288665     iterations=     8 aa     -1.44926       -0.533272        -2.24941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21293351     iterations=    13 aa    -0.628907        -2.64265        -1.58289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30719831     iterations=    13 aa    -0.907844         1.08927        0.706368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06369924     iterations=     9 aa      1.83728        0.303334       -0.306749    
guidesymopt> BEST orientation guidesym value     -20.85256561     for aa     0.1712213275         2.660948647       -0.6645982974     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9437952     RMS=    0.7055386860E-02
guidesymcheck> mean and sd:         0.4845684375        0.5895990923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.8209361819        3.8209361819       -3.7084924317
guidesymcheck> mean and sd:         0.4741026462        0.5472684839 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.0588370555        6.8797732374       -3.7084924317
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45354 E=    -121.549491486845     steps=   73 RMS= 0.77718E-02 Markov E=    -121.943795175114     t=     2745.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45355 E=    -121.852953996258     steps=   50 RMS= 0.78671E-02 Markov E=    -121.943795175114     t=     2745.4
guidesymopt> initial guidesym value for identity orientation=    -20.12031640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59458877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10070345     iterations=    11 aa     -1.06020        0.744151        0.364691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11557143     iterations=     9 aa     -3.00506        0.807518        0.537950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19756252     iterations=     8 aa     -1.03770       -0.539521         2.25905    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94434765     iterations=     8 aa    -0.651213         2.50099       -0.429945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60448294     iterations=    13 aa     0.143732       -0.120029       -0.136700    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31080354     iterations=    25 aa      1.08108       -0.803123E-01     1.28342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14776421     iterations=    14 aa     -1.37167       -0.197014       -0.203906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94434765     iterations=     8 aa     0.173556       -0.620661        -1.03144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14776421     iterations=    15 aa      1.06143        -1.94430        -1.78304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17158541     iterations=    19 aa     -1.37452        -1.41894         1.10046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60448294     iterations=     7 aa    -0.849374E-01   -0.236059        -2.56824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13357255     iterations=    11 aa    -0.850793        -1.47230         2.20084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19756252     iterations=    11 aa     0.877165         1.01916        -2.74609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13357255     iterations=    12 aa     0.431138E-01     1.66786        -2.13446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29556101     iterations=    12 aa     -1.27796         2.58430        -1.65544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14776421     iterations=    11 aa    -0.914446         2.35797         2.08167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11557143     iterations=    14 aa     0.968818E-01   -0.349451         1.14924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23037000     iterations=     8 aa      2.02254        0.573455        -2.04046    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59458877     iterations=    17 aa     0.229710        0.842809        0.642813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11557143     iterations=    10 aa    -0.394288E-01   -0.342676        0.387296    
guidesymopt> BEST orientation guidesym value     -21.31080354     for aa      1.081080106       -0.8031231571E-01     1.283418356     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8529540     RMS=    0.7867121513E-02
guidesymcheck> mean and sd:         0.4360956030        0.5093076642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.2375500221        3.2375500221       -3.8112527499
guidesymcheck> mean and sd:         0.4548470276        0.5212392191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.1257732142        6.3633232362       -3.8112527499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45356 E=    -119.033121316431     steps=   99 RMS= 0.74199E-02 Markov E=    -121.852953996258     t=     2745.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45357 E=    -121.853528321540     steps=   74 RMS= 0.59489E-02 Markov E=    -121.852953996258     t=     2745.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45358 E=    -120.463881075348     steps=  119 RMS= 0.58328E-02 Markov E=    -121.853528321540     t=     2745.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45359 E=    -120.647484997776     steps=   54 RMS= 0.54484E-02 Markov E=    -121.853528321540     t=     2745.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45360 E=    -120.811215732807     steps=   62 RMS= 0.66515E-02 Markov E=    -121.853528321540     t=     2745.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45361 E=    -121.500933120539     steps=   79 RMS= 0.63249E-02 Markov E=    -121.853528321540     t=     2745.7
guidesymopt> initial guidesym value for identity orientation=    -20.09468633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40675083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37953749     iterations=    11 aa      1.35939       -0.727286        -2.02224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30302815     iterations=     7 aa    -0.253628       -0.273483       -0.952915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16457440     iterations=     9 aa     0.395936         2.10513         1.91892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29201940     iterations=    12 aa     -1.25262         2.70309       -0.137439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28047482     iterations=     8 aa     0.460666       -0.845446E-01     1.12693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39832144     iterations=    11 aa     0.565679        0.483255       -0.137433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31000070     iterations=    16 aa      1.10444         1.87063        0.309497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94580296     iterations=    12 aa      1.03945        0.872330        0.617121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30302815     iterations=    12 aa    -0.169031       -0.319820       -0.435742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16977778     iterations=    11 aa      1.56336        0.866645        0.397022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32600628     iterations=    12 aa    -0.119671         1.00357        -2.16848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36153945     iterations=    12 aa      2.40031        0.924904E-01   -0.988874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28047482     iterations=    14 aa     0.428337       -0.155618        0.799025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39832144     iterations=    13 aa     -2.05896        -1.25153       -0.216760    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14461380     iterations=    13 aa     -2.14010        0.479218        0.634146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97283764     iterations=    16 aa     -2.17475        -1.16069        0.733340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39832144     iterations=     7 aa     0.851510       -0.157443        -1.82221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36153945     iterations=    12 aa      2.45497       -0.227341        -1.10331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34893717     iterations=     9 aa     -1.58862        -1.15766        -1.07813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40675083     iterations=    10 aa    -0.471478         1.12618         2.44136    
guidesymopt> BEST orientation guidesym value     -21.14461380     for aa     -2.140101296        0.4792183049        0.6341457958     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5009331     RMS=    0.6324890793E-02
guidesymcheck> mean and sd:         0.4791114931        0.5554015555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.0136002346        3.0136002346       -3.7144249013
guidesymcheck> mean and sd:         0.4523487747        0.5284164907 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.0391405323        6.0527407669       -3.7144249013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45362 E=    -121.261270225670     steps=   68 RMS= 0.58717E-02 Markov E=    -121.500933120539     t=     2745.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45363 E=    -121.167416126639     steps=   54 RMS= 0.69357E-02 Markov E=    -121.500933120539     t=     2745.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45364 E=    -120.456067538695     steps=   91 RMS= 0.65203E-02 Markov E=    -121.500933120539     t=     2745.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45365 E=    -120.395993100263     steps=  178 RMS= 0.79799E-02 Markov E=    -121.500933120539     t=     2746.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45366 E=    -120.283629224168     steps=  140 RMS= 0.71356E-02 Markov E=    -121.500933120539     t=     2746.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45367 E=    -121.500848245303     steps=   92 RMS= 0.71256E-02 Markov E=    -121.500933120539     t=     2746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45368 E=    -121.501631432568     steps=   67 RMS= 0.71263E-02 Markov E=    -121.500848245303     t=     2746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45369 E=    -120.053951947191     steps=  109 RMS= 0.63304E-02 Markov E=    -121.501631432568     t=     2746.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45370 E=    -121.790744017132     steps=   68 RMS= 0.60133E-02 Markov E=    -121.501631432568     t=     2746.3
guidesymopt> initial guidesym value for identity orientation=    -19.99489409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29758013    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36437706     iterations=    13 aa    -0.185803E-01    -1.17854        -1.47284    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36437706     iterations=    11 aa    -0.757579         1.98662       -0.533236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28461987     iterations=    17 aa    -0.345253        0.787569        -1.28408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90175808     iterations=     7 aa    -0.382286E-01     1.59532        -2.14426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32333483     iterations=    16 aa     -1.44820        0.467879        -2.26865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28461987     iterations=     9 aa      2.11508         1.53082        0.982498    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36437706     iterations=     8 aa    -0.315672         2.16026       -0.786031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32740523     iterations=    14 aa    -0.198691       -0.785912        0.854405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45355467     iterations=    12 aa     -2.80743        -1.05679        0.295717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90175808     iterations=     8 aa      1.90477        0.473839        0.682390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97637215     iterations=     7 aa      1.59036        0.321475        -2.01315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28750112     iterations=    17 aa      1.04614         1.05736        -1.91684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19786171     iterations=    10 aa     -2.44564       -0.990468E-01   -0.956049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32333483     iterations=    17 aa     0.429370        -1.23193         1.56161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11251984     iterations=     9 aa     -1.43288        -1.45560         1.37694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28461987     iterations=    10 aa    -0.805159        0.110832        0.642995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45355467     iterations=    11 aa     0.182846       -0.146194       -0.793292E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28461987     iterations=     8 aa    -0.792932        -2.65336        -1.14713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28750112     iterations=    11 aa    -0.618384E-01     1.23829       -0.520592    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36437706     iterations=    19 aa     -2.24159       -0.169525        0.981332    
guidesymopt> BEST orientation guidesym value     -21.36437706     for aa    -0.7575787137         1.986618522       -0.5332361064     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7907440     RMS=    0.6013282863E-02
guidesymcheck> mean and sd:         0.3923295229        0.4836363690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.9426049754        2.9426049754       -3.6090336189
guidesymcheck> mean and sd:         0.3839525967        0.5047425754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.4190319547        6.3616369301       -3.6090336189
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45371 E=    -121.788843003857     steps=   50 RMS= 0.71960E-02 Markov E=    -121.790744017132     t=     2746.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45372 E=    -121.563796352135     steps=   76 RMS= 0.57702E-02 Markov E=    -121.788843003857     t=     2746.4
guidesymopt> initial guidesym value for identity orientation=    -19.74838886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06757340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82345792     iterations=     8 aa     0.188089        0.330231         2.36286    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95811829     iterations=    13 aa     -2.04338        0.735511        0.527915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99220974     iterations=    14 aa     0.377567        0.865535        -2.10057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16509705     iterations=     7 aa      1.37724        0.624181        -1.64285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00872616     iterations=    10 aa    -0.522436        -2.52127        -1.29720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00872616     iterations=    12 aa      1.32110        -1.78576       -0.504943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00872616     iterations=    32 aa    -0.972364        0.145732        0.619500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11680832     iterations=    12 aa      1.55901        -2.38579        -1.58665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00872616     iterations=    27 aa     -1.00534       -0.205216E-01    0.929245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81172577     iterations=    13 aa     -2.11746        -2.29485       -0.313362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16509705     iterations=    10 aa    -0.634797         1.23505         1.07473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93246301     iterations=     8 aa     0.498854       -0.290975        -1.14596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88753476     iterations=    11 aa     0.424865        -2.10192       -0.471410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89069251     iterations=     7 aa      1.40597       -0.975360         1.33841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03187367     iterations=     9 aa    -0.915502        -1.69922        -1.06181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77981362     iterations=     9 aa      2.89477        0.554069       -0.401808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93246301     iterations=     7 aa     0.266491       -0.661373        -2.41784    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99220974     iterations=     9 aa    -0.522015        0.563253        0.807662E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95811829     iterations=    14 aa     -1.80606        -2.19135         1.57299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86498976     iterations=    13 aa     0.975821        -1.05425        -1.02503    
guidesymopt> BEST orientation guidesym value     -20.95811829     for aa     -1.806058510        -2.191345732         1.572994447     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5637964     RMS=    0.5770242908E-02
guidesymcheck> mean and sd:         0.4121188742        0.4021884204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7533360429        1.7533360429       -3.4249836811
guidesymcheck> mean and sd:         0.4124894876        0.4268049095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0997725650        2.9970030994       -2.8772852475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45373 E=    -120.352761893831     steps=  120 RMS= 0.72306E-02 Markov E=    -121.563796352135     t=     2746.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45374 E=    -120.382630952332     steps=  151 RMS= 0.68695E-02 Markov E=    -121.563796352135     t=     2746.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45375 E=    -120.986220754441     steps=   78 RMS= 0.65865E-02 Markov E=    -121.563796352135     t=     2746.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45376 E=    -120.393596401568     steps=  119 RMS= 0.66571E-02 Markov E=    -121.563796352135     t=     2746.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45377 E=    -121.563686417410     steps=   71 RMS= 0.64788E-02 Markov E=    -121.563796352135     t=     2746.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45378 E=    -119.936322186563     steps=  136 RMS= 0.74544E-02 Markov E=    -121.563686417410     t=     2746.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45379 E=    -121.270811597631     steps=   64 RMS= 0.60129E-02 Markov E=    -121.563686417410     t=     2746.9
guidesymopt> initial guidesym value for identity orientation=    -19.80053249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28731689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19661685     iterations=    19 aa     0.384176        0.869967        -2.17399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11891217     iterations=     9 aa     -2.17963       -0.790667       -0.708658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27971771     iterations=     9 aa    -0.195143         2.02355        0.826169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86874966     iterations=     9 aa     -2.15426         1.91335       -0.243465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94170250     iterations=    10 aa     -1.59434        0.844670       -0.361250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11369185     iterations=    13 aa     0.104130E-01     3.00340       -0.157686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04231777     iterations=    10 aa    -0.844368E-01    0.839925         1.79157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72124112     iterations=    10 aa     0.177256         2.11722         1.37948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93147466     iterations=    10 aa      1.25697       -0.588636       -0.739642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96245289     iterations=     9 aa     0.906346         1.53569         1.58039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86059824     iterations=     7 aa    -0.189558        -2.95163        0.824365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93147466     iterations=    19 aa     -1.73050       -0.539932        0.428586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11369185     iterations=     5 aa      1.36832         2.73593       -0.235217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11891217     iterations=    11 aa     -1.08772        -1.93490        0.532311E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86059824     iterations=     6 aa     -2.37778        -1.09312        0.261444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72124112     iterations=     9 aa    -0.956458         1.48562        -2.33688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17420728     iterations=    13 aa      1.41402        -1.66701       -0.456130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11369185     iterations=     8 aa     -2.37913        -2.04752        0.267354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11891217     iterations=    11 aa     -2.28123       -0.573409       -0.808817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10555184     iterations=     9 aa     -1.05633        0.498796        -1.88149    
guidesymopt> BEST orientation guidesym value     -21.28731689     for aa      1.039438268       -0.2030379293         1.085055564     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2708116     RMS=    0.6012858721E-02
guidesymcheck> mean and sd:         0.3805529633        0.4087790957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1713221464        2.1713221464       -2.8145008295
guidesymcheck> mean and sd:         0.3747784184        0.3606584572 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45380 E=    -119.965899935395     steps=  121 RMS= 0.42229E-02 Markov E=    -121.270811597631     t=     2747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45381 E=    -120.147033226225     steps=  104 RMS= 0.72048E-02 Markov E=    -121.270811597631     t=     2747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45382 E=    -120.826708647190     steps=  105 RMS= 0.76713E-02 Markov E=    -121.270811597631     t=     2747.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45383 E=    -119.654550557390     steps=  139 RMS= 0.66330E-02 Markov E=    -121.270811597631     t=     2747.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45384 E=    -121.270352297779     steps=   55 RMS= 0.77762E-02 Markov E=    -121.270811597631     t=     2747.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45385 E=    -121.269913347560     steps=   59 RMS= 0.69967E-02 Markov E=    -121.270352297779     t=     2747.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45386 E=    -120.750106894165     steps=   86 RMS= 0.59590E-02 Markov E=    -121.269913347560     t=     2747.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45387 E=    -119.452040193158     steps=   80 RMS= 0.68721E-02 Markov E=    -121.269913347560     t=     2747.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45388 E=    -120.944978385792     steps=  125 RMS= 0.78594E-02 Markov E=    -121.269913347560     t=     2747.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45389 E=    -120.770888313098     steps=  113 RMS= 0.62524E-02 Markov E=    -121.269913347560     t=     2747.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45390 E=    -120.300970043151     steps=   80 RMS= 0.75295E-02 Markov E=    -121.269913347560     t=     2747.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45391 E=    -121.244686572931     steps=  123 RMS= 0.75749E-02 Markov E=    -121.269913347560     t=     2747.6
guidesymopt> initial guidesym value for identity orientation=    -19.96480133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06638651    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61148711     iterations=     8 aa    -0.773642         1.55940        -2.10551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.10487710     iterations=    11 aa    -0.160437         1.41726         1.74281    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43565403     iterations=    18 aa    -0.514069       -0.858186        0.800437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24827853     iterations=    22 aa      2.49820       -0.580061       -0.786068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13942272     iterations=     8 aa      1.62863       -0.703511         1.63715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81578697     iterations=     9 aa     0.147138       -0.420695         1.11653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77991750     iterations=     6 aa     -1.60245        0.820485        -1.65596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24827853     iterations=    20 aa     0.551243       -0.914538         2.70187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24827853     iterations=    19 aa    -0.248102       -0.749315         1.10612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94476838     iterations=    11 aa     -1.08719         1.42781        -1.44387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82962251     iterations=    13 aa     -1.25651       -0.980995         1.50222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00120643     iterations=     9 aa      1.96274       -0.260058        0.918592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85675898     iterations=     9 aa     0.531185         1.67704        0.511093E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98245316     iterations=     6 aa     -1.13291        -2.24489        -1.81066    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43565403     iterations=    13 aa    -0.362329       -0.965128         1.12950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85675898     iterations=    11 aa     0.909843        -1.29200         1.55906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06638651     iterations=    10 aa     -1.46819        -1.92689       -0.702030E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24827853     iterations=    23 aa     0.429186         2.46920        0.654684    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.43565403     iterations=     9 aa      1.84044         1.15123       -0.415239E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29601788     iterations=    22 aa     -2.00980        0.556856         1.15647    
guidesymopt> BEST orientation guidesym value     -20.43565403     for aa      1.840435492         1.151232444       -0.4152394068E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2446866     RMS=    0.7574949968E-02
guidesymcheck> mean and sd:         0.5246214058        0.3944116894 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9027433031        1.9027433031       -3.2849075955
guidesymcheck> mean and sd:         0.5225326677        0.3885961256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45392 E=    -120.770818483060     steps=   85 RMS= 0.67875E-02 Markov E=    -121.244686572931     t=     2747.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45393 E=    -121.141576951348     steps=  171 RMS= 0.68217E-02 Markov E=    -121.244686572931     t=     2747.7
guidesymopt> initial guidesym value for identity orientation=    -19.99577333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60367370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14214184     iterations=    12 aa    -0.655175        0.856565         2.05935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11346751     iterations=    13 aa     0.392124        -2.30430        -1.04795    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60367370     iterations=    14 aa     -1.16902         1.82789       -0.284612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70729126     iterations=     9 aa      1.73329       -0.273320        -1.26666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63286651     iterations=     8 aa     -1.01413         1.43551       -0.507514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66988238     iterations=     7 aa     -1.22216        0.988841        -1.85952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00567107     iterations=     5 aa     0.805565        -1.94713       -0.504246E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08173177     iterations=    10 aa     -2.28492         1.25773         1.85589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76767398     iterations=     9 aa      1.52455         2.22420        0.912170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14214184     iterations=    12 aa     -1.07767        0.671503         2.68682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72656787     iterations=     6 aa      1.47004        0.294080        0.210983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74283819     iterations=     9 aa     0.984517       -0.141749        0.181400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11587733     iterations=    12 aa     -1.60613        0.903653         1.40535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00329470     iterations=    11 aa     0.876278         3.00396       -0.447667E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03404690     iterations=     9 aa      2.38389        0.856079         1.72108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19269780     iterations=    11 aa     -1.14348         2.34569         1.31827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69485158     iterations=    10 aa     0.887429        -2.37164        -1.25943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06432121     iterations=     8 aa     -1.54516        0.726835         2.13861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73873195     iterations=     8 aa    -0.784232        -2.74076       -0.610233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14214184     iterations=     8 aa     -1.85004        -1.38339       -0.487751    
guidesymopt> BEST orientation guidesym value     -20.60367370     for aa     -1.169016500         1.827890619       -0.2846120121     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1415770     RMS=    0.6821705272E-02
guidesymcheck> mean and sd:         0.4536863578        0.3424958956 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4484653044        0.3539253480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5217294349        2.1062815374       -3.3234100385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45394 E=    -120.822016427457     steps=  168 RMS= 0.56034E-02 Markov E=    -121.141576951348     t=     2747.9
guidesymopt> initial guidesym value for identity orientation=    -19.80547931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76790520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.57587073     iterations=    20 aa     0.565347       -0.400190         2.16898    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97498816     iterations=    12 aa    -0.686847         1.29382        0.713424    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76790520     iterations=    13 aa      1.15402        0.602103         2.28150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97324902     iterations=    10 aa     -1.92900         1.33317        0.708072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06113111     iterations=    10 aa      1.24457        -1.17687         2.47151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87444409     iterations=    17 aa      1.01805         1.47736         2.07389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98402259     iterations=    12 aa      1.26657        -1.15450        -2.23273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97926214     iterations=    10 aa      2.41284         1.16176         1.18941    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76790520     iterations=    15 aa     -2.23359        -1.23874         1.34441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57587073     iterations=     9 aa      2.70720        0.762326       -0.731538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96871660     iterations=    11 aa     0.338594       -0.173616        -2.27041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10962028     iterations=    16 aa    -0.901182        0.660436        0.953839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97324902     iterations=     8 aa     0.331573         2.26025       -0.465707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97926214     iterations=    11 aa      2.40981         1.17523         1.19236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98402259     iterations=    10 aa    -0.959133         1.54823         2.41721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94955040     iterations=    10 aa    -0.169686E-01     1.34254        0.339515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97926214     iterations=    12 aa     0.313085        0.969383        -1.88709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57215904     iterations=    12 aa     -1.38073        -1.26179       -0.329122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95599688     iterations=    14 aa      1.75422         2.57900         1.03466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67032713     iterations=    13 aa      1.78397        0.932061E-01    0.124529    
guidesymopt> BEST orientation guidesym value     -20.76790520     for aa     -2.233589515        -1.238735121         1.344414828     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8220164     RMS=    0.5603353342E-02
guidesymcheck> mean and sd:         0.4169065219        0.3916457980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9375940971        1.9375940971       -3.0300782345
guidesymcheck> mean and sd:         0.4112319232        0.3838804211 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9658396515        2.9211261770       -3.5374210547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45395 E=    -120.793475860910     steps=   60 RMS= 0.59246E-02 Markov E=    -120.822016427457     t=     2747.9
guidesymopt> initial guidesym value for identity orientation=    -19.91640470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04612896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69990240     iterations=    11 aa    -0.249762         2.22473       -0.739019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15844671     iterations=    14 aa      2.54063        0.303933        -2.05674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18472545     iterations=     7 aa      1.37613        0.682327        -2.68973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64721155     iterations=     8 aa     -1.36019       -0.841118       -0.405981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65327729     iterations=     9 aa      1.28491        0.322151        -2.29936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82762834     iterations=     8 aa     -1.39685        -1.36017        0.695815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82923488     iterations=    10 aa     -1.05023        -1.47970         1.77594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19097543     iterations=     6 aa    -0.690858       -0.974642        0.735017E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69835118     iterations=     8 aa      1.67335         2.05069        0.960135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21564820     iterations=    27 aa     -1.22483       -0.294992         1.66772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21867812     iterations=    15 aa     -2.19092        0.266617        -2.15729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31586562     iterations=     8 aa     0.800923        -2.36213        0.824531    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15497273     iterations=    12 aa     0.138748         1.14621        -1.97480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21564820     iterations=    16 aa     -1.13837        -2.21897        -1.48301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19097543     iterations=     8 aa      2.17183       -0.123803        -1.21958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18472545     iterations=    10 aa      2.49458        0.517658         1.41605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63893112     iterations=    11 aa    -0.224491       -0.590474        0.163175    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31586562     iterations=    13 aa     0.758734        0.393122        -1.02959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15497273     iterations=     6 aa    -0.631598        0.728389       -0.462803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26603473     iterations=    11 aa      2.64118        -1.50283         1.26910    
guidesymopt> BEST orientation guidesym value     -20.69990240     for aa    -0.2497621014         2.224733585       -0.7390185840     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7934759     RMS=    0.5924593054E-02
guidesymcheck> mean and sd:         0.4409877083        0.3920477763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.9922263528        1.9922263528       -2.9020068089
guidesymcheck> mean and sd:         0.4366666823        0.3799354057 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1562741585        3.0146844422       -3.5869970893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45396 E=    -119.905229254143     steps=   94 RMS= 0.76667E-02 Markov E=    -120.793475860910     t=     2748.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45397 E=    -119.199057646957     steps=  139 RMS= 0.71769E-02 Markov E=    -120.793475860910     t=     2748.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45398 E=    -120.928896460727     steps=  112 RMS= 0.78010E-02 Markov E=    -120.793475860910     t=     2748.2
guidesymopt> initial guidesym value for identity orientation=    -19.64933021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08520302    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92506114     iterations=    12 aa      2.41341        -1.62904         1.54010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81058851     iterations=     7 aa     -1.42282        -1.07975        0.744960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74040607     iterations=     8 aa      2.58479        0.710177       -0.891573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93361988     iterations=    11 aa    -0.236891E-02   -0.920775         1.42846    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08520302     iterations=     8 aa     0.401936         2.31340        -1.05812    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08520302     iterations=     9 aa     0.872910       -0.524861        0.450548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91457401     iterations=    11 aa    -0.951916        -1.95407        0.487336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60108466     iterations=     9 aa    -0.110815         1.22234        -2.53627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16749589     iterations=    17 aa    -0.196807        0.852351        -1.02388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77008029     iterations=    11 aa     -1.67554        0.645165         2.16854    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08520302     iterations=    17 aa      1.12954        0.843844         2.52820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58756529     iterations=     6 aa     -1.33441         2.43462        -1.22700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74040607     iterations=     9 aa     -1.03969        0.124196        -2.79986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.46849815     iterations=    11 aa      2.32693         1.22023        0.894871E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93361988     iterations=    15 aa    -0.384784       -0.757890        0.556247    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08520302     iterations=     8 aa      1.09908       -0.504179E-01     1.34693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80809789     iterations=    14 aa     0.197809        0.230344        0.528625    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08520302     iterations=    18 aa     -2.30734       -0.241709        0.997382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92506114     iterations=    18 aa      1.46937        -2.14968         1.36317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81058851     iterations=    12 aa      1.37361        0.348374        0.180060    
guidesymopt> BEST orientation guidesym value     -21.08520302     for aa     0.8729097709       -0.5248614816        0.4505477817     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9288965     RMS=    0.7801006196E-02
guidesymcheck> mean and sd:         0.3694141310        0.3248054547 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.4293790517        1.4293790517       -3.2679449943
      41        1.5093253882        1.5093253882       -3.3007065943
guidesymcheck> suggest replacing atom       41 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45399 E=     -120.3433843548 steps=   45 RMS= 0.52705E-02                               t=     2748.2
guidesymcheck> suggest replacing atom       34 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45400 E=     -120.3286103563 steps=   93 RMS= 0.78325E-02                               t=     2748.3
guidesymcheck> mean and sd:         0.3753154371        0.3303363077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6370978832        2.0672124968       -3.2463468372
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45401 E=    -120.358914272218     steps=   87 RMS= 0.79957E-02 Markov E=    -120.928896460727     t=     2748.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45402 E=    -120.114687519777     steps=   75 RMS= 0.74002E-02 Markov E=    -120.928896460727     t=     2748.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45403 E=    -120.003992545521     steps=   78 RMS= 0.66343E-02 Markov E=    -120.928896460727     t=     2748.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45404 E=    -120.929693953739     steps=   89 RMS= 0.62801E-02 Markov E=    -120.928896460727     t=     2748.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45405 E=    -119.841980654876     steps=  111 RMS= 0.59579E-02 Markov E=    -120.929693953739     t=     2748.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45406 E=    -120.317096722184     steps=   88 RMS= 0.66793E-02 Markov E=    -120.929693953739     t=     2748.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45407 E=    -120.872236133757     steps=   83 RMS= 0.73443E-02 Markov E=    -120.929693953739     t=     2748.6
guidesymopt> initial guidesym value for identity orientation=    -19.75427735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37250542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29322537     iterations=    10 aa     -1.46999        -2.33309        -1.27536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83504011     iterations=    10 aa     -2.71935       -0.919225       -0.411854E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29322537     iterations=    14 aa    -0.970961       -0.208559         1.66466    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37250542     iterations=     7 aa     0.478890       -0.882684       -0.543727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15362972     iterations=    16 aa     -2.18173         2.05733        -1.36851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74494989     iterations=    15 aa      1.32433         2.35962        0.163388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30673852     iterations=    12 aa    -0.945970       -0.247865        -1.04065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10766819     iterations=     8 aa    -0.697232         1.16744         2.41591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52251255     iterations=    17 aa     -1.01173         1.49902        -2.28995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14162437     iterations=    11 aa     -1.99981        -1.13588       -0.343851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74494989     iterations=    10 aa    -0.491271       -0.186188E-01    -1.47814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12238837     iterations=    11 aa     -1.05459       -0.629112       -0.938233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30673852     iterations=    12 aa    -0.223364       -0.944431        0.959513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14162437     iterations=    13 aa     0.639978        0.585078       -0.197598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29322537     iterations=    12 aa    -0.694225        0.528190        0.644872E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15362972     iterations=     7 aa    -0.218833        -2.31233        0.495226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77522691     iterations=    18 aa      1.33988         2.54195       -0.235651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15362972     iterations=     8 aa      1.08786        -2.25996        0.992282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10766819     iterations=    14 aa    -0.769675         1.15884         2.49414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74494989     iterations=    10 aa    -0.420958       -0.180904       -0.756220    
guidesymopt> BEST orientation guidesym value     -21.37250542     for aa     0.4788901424       -0.8826840860       -0.5437270056     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8722361     RMS=    0.7344323185E-02
guidesymcheck> mean and sd:         0.3727872437        0.3712326899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3518842541        0.3624381705 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6191137675        2.9572651912       -3.6558711883
      46        1.7794081745        2.1195648581       -3.0957847736
guidesymcheck> suggest replacing atom       46 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45408 E=     -119.7320456723 steps=   87 RMS= 0.50278E-02                               t=     2748.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45409 E=     -120.0268572832 steps=   54 RMS= 0.79756E-02                               t=     2748.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45410 E=    -120.056412548883     steps=  124 RMS= 0.54942E-02 Markov E=    -120.872236133757     t=     2748.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45411 E=    -120.825992937352     steps=   69 RMS= 0.76220E-02 Markov E=    -120.872236133757     t=     2748.9
guidesymopt> initial guidesym value for identity orientation=    -19.70532826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23687962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.53529330     iterations=    11 aa     -1.45327        0.595219        0.419762    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84972372     iterations=    14 aa     0.650961       -0.722749E-01   -0.817291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86758572     iterations=     8 aa    -0.567436E-01     1.06578       -0.513072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12597884     iterations=     8 aa     -1.14010         2.27977         1.06666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07463369     iterations=    11 aa     0.254190         1.40584       -0.718262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18869765     iterations=     8 aa    -0.601159        0.503589        0.317409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81159165     iterations=    17 aa     -2.75942        0.518894E-01    0.446040    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23687962     iterations=    15 aa     -1.82269         1.13080        0.263306    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23687962     iterations=    11 aa     0.261216        -1.02236       -0.985116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12597884     iterations=     9 aa     0.477559       -0.956505         2.04949    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81159165     iterations=    11 aa     -2.72060       -0.860050        0.598203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84972372     iterations=     9 aa     -2.51689       -0.112565       -0.219717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14814398     iterations=    14 aa     0.893285         2.78772         1.52213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13334383     iterations=    14 aa     0.496782E-01    0.919094         1.36959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81948845     iterations=    10 aa     -1.12916        -1.24157         1.18454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11917287     iterations=    10 aa      1.00496        0.257258       -0.849581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75231464     iterations=    13 aa    -0.839681        0.423673       -0.624985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81948845     iterations=    37 aa     0.361762        -2.12275        -2.09578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14814398     iterations=     9 aa     -1.02353       -0.250357         1.31665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81159165     iterations=     7 aa    -0.433777E-01   -0.536266        -1.74820    
guidesymopt> BEST orientation guidesym value     -21.23687962     for aa     0.6867986966E-01    -1.093547496        -1.322316052     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8259929     RMS=    0.7621975710E-02
guidesymcheck> mean and sd:         0.3615288088        0.3086784111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3641950476        1.3641950476       -3.6920898332
guidesymcheck> mean and sd:         0.3708372376        0.3548608689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9409360334        2.3349905649       -3.3270313764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45412 E=    -120.668821538574     steps=   64 RMS= 0.79690E-02 Markov E=    -120.825992937352     t=     2748.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45413 E=    -119.898819387532     steps=   48 RMS= 0.72667E-02 Markov E=    -120.825992937352     t=     2749.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45414 E=    -120.869324840966     steps=  129 RMS= 0.58312E-02 Markov E=    -120.825992937352     t=     2749.0
guidesymopt> initial guidesym value for identity orientation=    -19.69641793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24693321    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24693321     iterations=    18 aa      2.54410        0.807462         1.05468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09791299     iterations=    12 aa     0.667770         3.18938         1.28994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09791299     iterations=    10 aa      2.38005        0.904492        0.966722    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24693321     iterations=    27 aa      2.20441       -0.943886        0.487237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24693321     iterations=    16 aa    -0.785390        0.292017         1.04145    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24693321     iterations=    10 aa      2.16879        -1.00794        0.458777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44599619     iterations=    11 aa     -1.56095        -1.03121       -0.578201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76490382     iterations=    11 aa     -1.08715         1.27983        -1.42499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20907361     iterations=    11 aa      2.01967       -0.635203         1.63275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87094738     iterations=    14 aa     0.355695        0.399909E-01   -0.647016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17730050     iterations=     7 aa     0.369666         2.33235        0.500582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07272468     iterations=    15 aa     0.673010E-01     1.61632       -0.284290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16927505     iterations=     7 aa     -1.80202        -1.11792       -0.139734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20907361     iterations=    12 aa     -1.57240        0.586704         1.84739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17730050     iterations=    17 aa     0.756444       -0.862143         2.53885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67816423     iterations=    14 aa      1.15001         1.25063         1.81755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75963124     iterations=    10 aa      1.64147        -1.18436       -0.366824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09791299     iterations=    14 aa    -0.871048       -0.741483         2.53620    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04214114     iterations=    11 aa      1.06406       -0.146863         1.19545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76490382     iterations=     8 aa      1.64642        0.135455E-01   -0.470856E-01
guidesymopt> BEST orientation guidesym value     -21.04214114     for aa      1.064061237       -0.1468628347         1.195447243     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8693248     RMS=    0.5831200237E-02
guidesymcheck> mean and sd:         0.3743451505        0.3237324038 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4046820118        0.4111094284 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.8595183765        3.0100993346       -3.3925679006
      46        1.9053189505        2.2639893682       -3.3742360088
guidesymcheck> suggest replacing atom       46 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45415 E=     -120.0880240720 steps=   35 RMS= 0.76953E-02                               t=     2749.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45416 E=     -120.3458070001 steps=   76 RMS= 0.62311E-02                               t=     2749.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45417 E=    -121.067255589521     steps=  138 RMS= 0.54874E-02 Markov E=    -120.869324840966     t=     2749.2
guidesymopt> initial guidesym value for identity orientation=    -20.14803946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31524598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04416444     iterations=     8 aa    -0.979764         2.63612        -1.28333    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16082008     iterations=    12 aa     -1.45507         2.76278       -0.600223E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31524598     iterations=    12 aa     0.541988         2.29385        -1.12358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82937625     iterations=    11 aa    -0.265822        0.953395        -2.60069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38573843     iterations=    12 aa     -2.09178       -0.946830       -0.384057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10010299     iterations=    10 aa     -1.36857       -0.780337       -0.330601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71257725     iterations=    13 aa      2.17830        -1.63810        -1.36568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71257725     iterations=    12 aa      1.95765         1.07109       -0.355536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38573843     iterations=     6 aa     -2.35834         1.14728        -1.16160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35529005     iterations=    14 aa      2.38164        0.886484         1.02307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37533714     iterations=    11 aa    -0.662120       -0.216169        -1.37598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38573843     iterations=    15 aa     -2.43971        0.483439       -0.970273    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31524598     iterations=     8 aa     -2.09120        0.601783        0.604112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71257725     iterations=    11 aa     -2.34564         1.71242         1.45293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82937625     iterations=     8 aa    -0.583400       -0.488216         1.17750    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71257725     iterations=    14 aa     0.854954E-01    -1.03847         1.52702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97768382     iterations=     5 aa     -2.08773       -0.471366        -1.49547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90941706     iterations=     9 aa    -0.871090E-01   -0.857000       -0.299941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38573843     iterations=    14 aa      1.97883        -2.02663         1.32470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17218552     iterations=     9 aa     -2.72947        0.904673       -0.297810    
guidesymopt> BEST orientation guidesym value     -21.31524598     for aa     -2.091196850        0.6017828402        0.6041115176     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0672556     RMS=    0.5487424528E-02
guidesymcheck> mean and sd:         0.3843551957        0.3902410848 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5910888674        1.5910888674       -3.6780197335
      50        1.6492489536        1.6492489536       -3.6417764795
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45418 E=     -119.9841390068 steps=  111 RMS= 0.73639E-02                               t=     2749.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45419 E=     -120.6981702850 steps=   55 RMS= 0.76232E-02                               t=     2749.3
guidesymcheck> mean and sd:         0.3681556728        0.3860156517 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6041857476        3.2534347013       -3.4961823086
      13        1.8649914794        3.4560803469       -2.3282438091
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45420 E=     -121.1675386458 steps=  128 RMS= 0.74960E-02                               t=     2749.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45421 E=     -120.4426426902 steps=   76 RMS= 0.66574E-02                               t=     2749.4
guidesymcheck> new minimum improves the energy from     -121.0672556     to     -121.1675386    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45422 E=    -120.212840929803     steps=  110 RMS= 0.58498E-02 Markov E=    -121.167538645819     t=     2749.5
guidesymopt> initial guidesym value for identity orientation=    -20.46689535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74085578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56685044     iterations=    14 aa    -0.130353        -2.51406       -0.943768    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74085578     iterations=    11 aa    -0.669673       -0.595088       -0.377005    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38593783     iterations=    10 aa     -2.24832        0.112035        0.841140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46741022     iterations=    12 aa     0.699242E-02   -0.324760E-02     2.66728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46741022     iterations=    15 aa    -0.565491E-02   -0.303364E-02    -1.76151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29490155     iterations=    12 aa     0.105408         1.38367         2.29754    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74085578     iterations=    16 aa    -0.687036         2.34832        0.933310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44722624     iterations=     7 aa     -1.39622         1.42055         1.42601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33437241     iterations=    11 aa    -0.274085       -0.118036        -1.96124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56685044     iterations=    12 aa     0.995606        -2.13246       -0.507121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44250441     iterations=    10 aa    -0.217531        -2.38060        0.620071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74085578     iterations=    11 aa    -0.900434       -0.289563        -1.14808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77306648     iterations=    14 aa     0.626510E-01     2.11566        0.578411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46741022     iterations=    15 aa      1.15378         2.91611       -0.156967E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12482636     iterations=     7 aa     0.431460E-01    -1.83691        0.336213    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38593783     iterations=    17 aa     -1.00627         1.89471       -0.350313    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.38593783     iterations=     8 aa    -0.231474        -1.16184        -1.76908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42705996     iterations=    14 aa    -0.121574         1.33074       -0.163297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77306648     iterations=     9 aa     0.150507         2.10231        0.528598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56685044     iterations=    18 aa    -0.926293       -0.361085         1.87072    
guidesymopt> BEST orientation guidesym value     -21.38593783     for aa     -2.248315512        0.1120349218        0.8411395539     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1675386     RMS=    0.5849814001E-02
guidesymcheck> mean and sd:         0.3995538840        0.3846789196 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3674397054        0.3354281075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4611239202        1.8620063140       -3.7131459067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45423 E=    -120.871727675490     steps=   65 RMS= 0.61415E-02 Markov E=    -121.167538645819     t=     2749.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45424 E=    -119.653016851384     steps=  192 RMS= 0.63605E-02 Markov E=    -121.167538645819     t=     2749.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45425 E=    -121.150408449404     steps=   58 RMS= 0.68800E-02 Markov E=    -121.167538645819     t=     2749.7
guidesymopt> initial guidesym value for identity orientation=    -20.44645559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73179242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.40545777     iterations=    16 aa     0.899125       -0.490671        0.520976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79224498     iterations=    10 aa      1.54599         1.39679       -0.387555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98746100     iterations=     9 aa     0.591869         1.99916         1.48946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20878528     iterations=     8 aa    -0.802880         2.73924        0.550987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37105128     iterations=     6 aa      1.89346       -0.186687         2.03999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43281581     iterations=     8 aa      1.94804        0.324850        -2.50012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39063891     iterations=    19 aa     -1.16986        0.356552        0.881125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06798368     iterations=     8 aa     -1.11178         1.49086         1.86781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23860218     iterations=     9 aa     -1.43452        -1.23636        -2.01706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52898666     iterations=    11 aa     -1.02761       -0.966246E-01     1.07752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25372297     iterations=    11 aa     -1.58704       -0.275179       -0.959387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23791909     iterations=     8 aa     -1.42430       -0.565249         1.42162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73773571     iterations=     9 aa     0.993045       -0.857182         2.71781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39358618     iterations=     7 aa    -0.303800         1.91007         2.41652    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58207072     iterations=    40 aa    -0.981599E-01    0.939674        -1.54667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58207072     iterations=    10 aa    -0.602195        0.597618       -0.268589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08685764     iterations=     9 aa     -2.62061        0.802522        0.296012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58207072     iterations=    13 aa     0.446929        -2.37753       -0.739081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52898666     iterations=    25 aa      1.91276        -1.01232        0.922486E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73773571     iterations=    21 aa     -1.06898        0.959112        -2.97096    
guidesymopt> BEST orientation guidesym value     -21.40545777     for aa     0.8991247842       -0.4906706907        0.5209759994     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1504084     RMS=    0.6880017983E-02
guidesymcheck> mean and sd:         0.3641196817        0.3385967014 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4587130757        1.4587130757       -3.7068203817
guidesymcheck> mean and sd:         0.3967980808        0.3857558780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45426 E=    -120.616370820195     steps=  162 RMS= 0.49906E-02 Markov E=    -121.150408449404     t=     2749.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45427 E=    -120.718043658822     steps=   87 RMS= 0.71183E-02 Markov E=    -121.150408449404     t=     2749.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45428 E=    -119.961469322737     steps=  101 RMS= 0.71080E-02 Markov E=    -121.150408449404     t=     2750.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45429 E=    -120.748453136468     steps=  196 RMS= 0.55071E-02 Markov E=    -121.150408449404     t=     2750.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45430 E=    -119.500200715742     steps=  129 RMS= 0.74426E-02 Markov E=    -121.150408449404     t=     2750.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45431 E=    -120.454590127230     steps=   89 RMS= 0.60089E-02 Markov E=    -121.150408449404     t=     2750.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45432 E=    -120.950390349122     steps=   68 RMS= 0.78036E-02 Markov E=    -121.150408449404     t=     2750.2
guidesymopt> initial guidesym value for identity orientation=    -20.18000035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69266977    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21419037     iterations=    10 aa      3.11023        0.950581       -0.260546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35684269     iterations=    17 aa     0.449522        -2.18343         1.46086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30348119     iterations=    11 aa     0.732559         1.27833         1.38563    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77592666     iterations=     9 aa    -0.522028         2.20398        0.951895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20926230     iterations=     6 aa    -0.621274        -1.44712        -1.38573    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.33429835     iterations=    11 aa    -0.175692        -1.12759        -1.73169    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.33429835     iterations=     8 aa      1.00980       -0.226427         1.00566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77592666     iterations=    15 aa    -0.397193E-01    -1.08846         1.01002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19385958     iterations=    12 aa      2.14795        0.656475E-01    -1.77878    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52041717     iterations=     7 aa     -1.60840        -1.67171       -0.691709E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33429835     iterations=    13 aa     -2.17449        -1.41999         1.36270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52041717     iterations=    13 aa    -0.601365        -2.28293        0.438843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27916750     iterations=     8 aa      2.67068        -1.43868        0.844860E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30348119     iterations=     8 aa     0.424818         1.52473         1.77767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52041717     iterations=    13 aa     -1.18919        -1.99713        0.162201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27916750     iterations=    10 aa    -0.998026E-01    0.718900E-01    0.698640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77592666     iterations=    15 aa     0.393350         2.10608        0.487557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35684269     iterations=     9 aa     -2.00933        0.611067        -1.19324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86495346     iterations=    10 aa    -0.238587        0.520409        -1.87461    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36000281     iterations=    11 aa     -1.42597        -1.51524         1.47921    
guidesymopt> BEST orientation guidesym value     -21.33429835     for aa    -0.1756923554        -1.127587236        -1.731693567     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9503903     RMS=    0.7803642760E-02
guidesymcheck> mean and sd:         0.3570456632        0.2862550338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3772805023        0.3471337798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5101132947        2.2234434552       -3.6085864287
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45433 E=    -121.145357621745     steps=   84 RMS= 0.72132E-02 Markov E=    -120.950390349122     t=     2750.3
guidesymopt> initial guidesym value for identity orientation=    -20.41836310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48339131    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59082375     iterations=    11 aa    -0.797043        0.356330        0.492840    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59082375     iterations=    10 aa      1.59603        -1.62935       -0.117659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45363346     iterations=     9 aa    -0.941783E-01    -1.79855       -0.376683    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77005805     iterations=    18 aa    -0.506514       -0.959813        0.158407    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77005805     iterations=    11 aa    -0.927580       -0.614473       -0.740186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48339131     iterations=     8 aa    -0.907116E-01    0.886914E-03     1.18225    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77005805     iterations=     9 aa    -0.691501       -0.837692       -0.209699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48339131     iterations=    14 aa     0.240143E-02    0.101348        -1.98502    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42023372     iterations=    12 aa      2.92227         1.15995        -1.59735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59082375     iterations=     9 aa      2.35648       -0.160989        0.628202    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42023372     iterations=     8 aa      1.03407       -0.238248         1.01937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50497362     iterations=     9 aa    -0.775739E-01    0.983585         1.61749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59082375     iterations=    11 aa    -0.160949        0.923371        -1.33318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59082375     iterations=    13 aa    -0.952957       -0.534544         2.20564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27463788     iterations=    18 aa     -1.78876       -0.282196       -0.389608E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70604182     iterations=    20 aa    -0.476589       -0.839531        0.457363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59082375     iterations=    10 aa     0.514248        -2.32126       -0.679637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34347834     iterations=    10 aa     -1.54123       -0.918592        -1.84514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23704155     iterations=    10 aa    -0.841873         1.69211         1.03712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48339131     iterations=    14 aa      3.02377        0.586643        0.938856E-01
guidesymopt> BEST orientation guidesym value     -21.42023372     for aa      2.922273748         1.159947037        -1.597350227     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1453576     RMS=    0.7213182241E-02
guidesymcheck> mean and sd:         0.4221957272        0.4743219007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.7214454964        2.7214454964       -3.6709266202
guidesymcheck> mean and sd:         0.3650392331        0.3412816636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4340686906        1.8210836770       -3.7059937040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45434 E=    -120.821941006534     steps=  125 RMS= 0.78287E-02 Markov E=    -121.145357621745     t=     2750.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45435 E=    -119.649337342441     steps=  102 RMS= 0.71175E-02 Markov E=    -121.145357621745     t=     2750.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45436 E=    -120.968682699716     steps=   64 RMS= 0.48088E-02 Markov E=    -121.145357621745     t=     2750.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45437 E=    -120.288507435203     steps=   82 RMS= 0.65195E-02 Markov E=    -121.145357621745     t=     2750.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45438 E=    -120.335398213870     steps=  167 RMS= 0.72893E-02 Markov E=    -121.145357621745     t=     2750.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45439 E=    -121.143505332340     steps=   61 RMS= 0.79560E-02 Markov E=    -121.145357621745     t=     2750.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45440 E=    -121.460107976975     steps=  111 RMS= 0.77427E-02 Markov E=    -121.143505332340     t=     2750.8
guidesymopt> initial guidesym value for identity orientation=    -20.15293234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01172543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28270806     iterations=    16 aa     0.315680       -0.261729        -2.20167    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73333827     iterations=    14 aa     -1.37553        -2.28039        -1.22338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01750081     iterations=     9 aa    -0.744883        0.302420       -0.780596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33258544     iterations=     8 aa      1.34160       -0.509345        -1.67345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32615444     iterations=     7 aa     0.164382        -1.84787         2.33292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97840195     iterations=     8 aa     0.642352       -0.882489        -2.03020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14857148     iterations=    14 aa      1.28843         1.70188       -0.727929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32615444     iterations=     9 aa      1.13459        -1.85208        -1.60903    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10034928     iterations=     9 aa     -1.90833        -2.00935         1.55783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49975689     iterations=    18 aa      1.22195        0.943119        -1.81459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73333827     iterations=     9 aa    -0.728218        0.511003        0.334628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01172543     iterations=     8 aa      2.39910       -0.327225       -0.978539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49975689     iterations=    12 aa     -1.69867        -1.30671        -1.43171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14857148     iterations=     8 aa     -2.77266       -0.128051         1.67534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32615444     iterations=    24 aa      1.66241       -0.970435        -1.00379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20165230     iterations=     7 aa      1.66380       -0.618063         1.67020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95462649     iterations=     8 aa     0.968562         2.76781       -0.642614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32615444     iterations=    10 aa    -0.706150        -1.32897         1.47954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73333827     iterations=    13 aa     0.825687        0.978080        -2.68999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20205236     iterations=    11 aa    -0.231025         1.33398        0.652574    
guidesymopt> BEST orientation guidesym value     -21.10034928     for aa     -1.908330731        -2.009353053         1.557834425     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4601080     RMS=    0.7742701534E-02
guidesymcheck> mean and sd:         0.4050524305        0.3431175816 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4110197825        0.3815214160 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.7614072874        3.0975248105       -3.4630656085
      31        1.8264551751        2.6494352190       -4.0054575988
guidesymcheck> suggest replacing atom       31 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45441 E=     -121.0932953615 steps=   75 RMS= 0.75063E-02                               t=     2750.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45442 E=     -120.8131387279 steps=   48 RMS= 0.65845E-02                               t=     2750.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45443 E=    -121.460099797934     steps=   66 RMS= 0.72684E-02 Markov E=    -121.460107976975     t=     2750.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45444 E=    -121.412061285326     steps=   98 RMS= 0.51168E-02 Markov E=    -121.460099797934     t=     2751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45445 E=    -120.047535430287     steps=   68 RMS= 0.58730E-02 Markov E=    -121.460099797934     t=     2751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45446 E=    -121.460210308672     steps=   59 RMS= 0.74163E-02 Markov E=    -121.460099797934     t=     2751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45447 E=    -121.493931874838     steps=  158 RMS= 0.77849E-02 Markov E=    -121.460210308672     t=     2751.2
guidesymopt> initial guidesym value for identity orientation=    -19.91153057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70785353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02030378     iterations=    14 aa     0.774417        -1.29306        -1.23885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92625021     iterations=    15 aa     0.311326         1.27725       -0.196692E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20350721     iterations=     8 aa      1.57340        0.727113        -2.21506    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76855023     iterations=    13 aa    -0.623298E-01   -0.990610         1.29912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49015221     iterations=    20 aa     0.190662         1.03034        -1.75182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20350721     iterations=     8 aa      1.19068         1.01196        -1.81090    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90844127     iterations=     7 aa      1.19821        0.118931         1.61762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17051932     iterations=     8 aa    -0.160022         1.19989        -1.68372    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90844127     iterations=    10 aa     -1.63776         1.29342        0.167161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81164991     iterations=     9 aa     0.476699        -2.62471         1.59369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89817558     iterations=    10 aa     0.790254        -1.73282         1.83938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96721503     iterations=    12 aa      2.82385        -1.68402       -0.338207E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99340342     iterations=    11 aa      1.32033        -1.01615         1.26681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33875953     iterations=     9 aa     -2.35712        0.565812        -1.08074    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90844127     iterations=     8 aa     -2.20334        0.158454        0.865950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02030378     iterations=     8 aa      1.00594         1.41456         1.96635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95403471     iterations=    12 aa    -0.136580       -0.915537       -0.945532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33875953     iterations=    14 aa    -0.303091         1.10912         1.90982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00425152     iterations=    11 aa      1.80226        0.217912       -0.129663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99340342     iterations=    16 aa     -1.79610        0.668070         1.63061    
guidesymopt> BEST orientation guidesym value     -20.90844127     for aa     -2.203336212        0.1584542150        0.8659500355     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4939319     RMS=    0.7784915746E-02
guidesymcheck> mean and sd:         0.4468849578        0.4484001109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.0827864575        2.0827864575       -3.7947133656
guidesymcheck> mean and sd:         0.4411483692        0.4491786605 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.9941015922        3.7565300739       -3.6240550614
      31        2.1747524193        2.6419255268       -3.5797712868
guidesymcheck> suggest replacing atom       31 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45448 E=     -120.0367026142 steps=   94 RMS= 0.73906E-02                               t=     2751.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45449 E=     -121.4955879377 steps=   78 RMS= 0.59841E-02                               t=     2751.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45450 E=    -121.496222097221     steps=   77 RMS= 0.64491E-02 Markov E=    -121.493931874838     t=     2751.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45451 E=    -121.510571843380     steps=   83 RMS= 0.73935E-02 Markov E=    -121.496222097221     t=     2751.4
guidesymopt> initial guidesym value for identity orientation=    -20.04617278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52761750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14695798     iterations=     5 aa     0.242739E-01   -0.699280E-01   -0.192986E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14695798     iterations=     8 aa     0.363839E-02   -0.750183E-01   -0.590336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85399836     iterations=     9 aa     0.552713        -1.29156       -0.709146E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76520783     iterations=     7 aa    -0.794765        0.329579E-01   -0.146846    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77356691     iterations=    13 aa      2.37064       -0.450066        -1.29385    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21028746     iterations=    10 aa      1.22204        0.585697         2.22677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52761750     iterations=    11 aa      2.25058       -0.478510        0.622827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14695798     iterations=     6 aa     -2.36618         1.96749        0.579334E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52761750     iterations=    11 aa     0.279577         1.05552        -1.90798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08059809     iterations=    18 aa      2.22293        -1.96458         1.08216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33508362     iterations=    11 aa      1.28087        0.921408        -1.90119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33508362     iterations=     9 aa     -1.98249        -1.07779        -1.62977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77356691     iterations=    13 aa      1.49023         1.46939       -0.238438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01838942     iterations=     9 aa      1.80751         2.22059       -0.184583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81991585     iterations=     9 aa    -0.751371       -0.550663       -0.320579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14695798     iterations=    10 aa     -2.21553         2.13221        0.506258E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52761750     iterations=    16 aa    -0.529829        0.753061       -0.311082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77356691     iterations=    16 aa      2.19649        0.400408       -0.930626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77356691     iterations=    11 aa     0.516149        -1.13569         1.82233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81991585     iterations=     8 aa     -1.00699        0.996544        -2.83353    
guidesymopt> BEST orientation guidesym value     -21.21028746     for aa      1.222044288        0.5856973270         2.226767186     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5105718     RMS=    0.7393452133E-02
guidesymcheck> mean and sd:         0.3862546325        0.3608506590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.9887472289        1.9887472289       -3.6249309980
guidesymcheck> mean and sd:         0.4060842522        0.4158841572 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0238632658        2.4481997373       -3.9474555408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45452 E=    -119.123119529760     steps=  152 RMS= 0.55673E-02 Markov E=    -121.510571843380     t=     2751.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45453 E=    -121.296832280286     steps=   77 RMS= 0.66094E-02 Markov E=    -121.510571843380     t=     2751.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45454 E=    -119.202409670323     steps=   98 RMS= 0.65226E-02 Markov E=    -121.510571843380     t=     2751.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45455 E=    -120.744639995364     steps=   83 RMS= 0.61991E-02 Markov E=    -121.510571843380     t=     2751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45456 E=    -119.769917464998     steps=   58 RMS= 0.72521E-02 Markov E=    -121.510571843380     t=     2751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45457 E=    -120.802940111264     steps=   70 RMS= 0.72387E-02 Markov E=    -121.510571843380     t=     2751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45458 E=    -121.355450580725     steps=  120 RMS= 0.63727E-02 Markov E=    -121.510571843380     t=     2751.8
guidesymopt> initial guidesym value for identity orientation=    -20.11244037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90795026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50060342     iterations=    17 aa     0.345979        -2.34287         1.07309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07698445     iterations=     8 aa    -0.973130        -1.54515       -0.877723    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05989491     iterations=    13 aa     -2.55802         1.55231         1.48139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10185938     iterations=     9 aa     -1.29711        0.329030       -0.733807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94977143     iterations=    12 aa     -1.60435         1.38255        0.110680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89662226     iterations=     8 aa      1.10063        -1.13586        0.992967    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05989491     iterations=     7 aa      1.82013         1.25676       -0.224743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89483378     iterations=    13 aa      1.22519       -0.820528        -1.24227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90795026     iterations=    18 aa      1.51603        -1.61917        0.480805E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98367016     iterations=    19 aa     -2.55822        -1.25671        0.279855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90795026     iterations=    17 aa    -0.186769        0.951315        -1.02544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94977143     iterations=     7 aa     0.168356        -1.07410        -1.10782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66335965     iterations=     8 aa     0.656696       -0.145488         1.92959    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05989491     iterations=    12 aa     0.895274        -1.01899         2.66439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15368082     iterations=     9 aa     0.480628         3.04037       -0.127926E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50060342     iterations=     9 aa     -1.48089        -1.54907        0.809035E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05989491     iterations=    10 aa      2.06428        0.869928       -0.449962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15368082     iterations=     8 aa     0.199355         3.07119       -0.376852E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98367016     iterations=    13 aa     -2.15068        -1.94992        0.386535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15368082     iterations=    11 aa     -1.41545         2.74132        0.476086E-01
guidesymopt> BEST orientation guidesym value     -21.05989491     for aa     -2.558016661         1.552305333         1.481391336     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3554506     RMS=    0.6372738328E-02
guidesymcheck> mean and sd:         0.4604329960        0.5051578640 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        2.1231339186        2.1231339186       -3.2018229742
      41        3.0392334047        3.0392334047       -3.9425455680
guidesymcheck> suggest replacing atom       41 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45459 E=     -121.3556126383 steps=   81 RMS= 0.62783E-02                               t=     2751.9
guidesymcheck> suggest replacing atom       10 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45460 E=     -120.8269737645 steps=   54 RMS= 0.54576E-02                               t=     2751.9
guidesymcheck> mean and sd:         0.4220621671        0.4200254922 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.8392778669        1.8769549814       -2.8540043985
      60        2.1616035235        3.2391084526       -3.5127449960
guidesymcheck> suggest replacing atom       60 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45461 E=     -121.7241740311 steps=  123 RMS= 0.72700E-02                               t=     2752.0
guidesymcheck> suggest replacing atom       43 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45462 E=     -120.5615476023 steps=  106 RMS= 0.54593E-02                               t=     2752.0
guidesymcheck> new minimum improves the energy from     -121.3554506     to     -121.7241740    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45463 E=    -121.724312625738     steps=   68 RMS= 0.50728E-02 Markov E=    -121.724174031104     t=     2752.1
guidesymopt> initial guidesym value for identity orientation=    -19.97677957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50950985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94841829     iterations=    10 aa      2.27292        0.598984        0.224030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65175911     iterations=    11 aa      2.13448         1.77843         1.43798    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05381592     iterations=     9 aa     0.126074        -1.04834         1.68683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10063912     iterations=    10 aa      2.77192         1.59695        0.257837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03007325     iterations=     8 aa      1.64077        -1.05509        -1.04955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83353145     iterations=    12 aa      1.15274        -2.40043        0.301699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65175911     iterations=     8 aa    -0.555792        0.778445       -0.164258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77747581     iterations=    11 aa     -1.75167         2.20615       -0.300451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01833012     iterations=     8 aa     0.909022        -1.59891        0.402732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65175911     iterations=     9 aa    -0.867321        0.450780        0.704679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93097982     iterations=     9 aa    -0.167377         1.89086         2.37250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65175911     iterations=    10 aa     0.369070        -2.22331       -0.604350    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06622946     iterations=    16 aa      2.32664         1.71647        -1.54697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91661336     iterations=    12 aa      1.70726        0.411878        0.502449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05381592     iterations=     9 aa      2.38504       -0.608714        -1.04437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13404644     iterations=     7 aa     -1.47372        0.839902         2.05154    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06622946     iterations=    13 aa      1.06394         1.04328         2.75575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65175911     iterations=    12 aa    -0.364014        0.900439       -0.598904    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06622946     iterations=    20 aa    -0.195785E-01    -1.09625        -1.45238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05381592     iterations=    13 aa    -0.398838       -0.852812        0.667535    
guidesymopt> BEST orientation guidesym value     -21.06622946     for aa    -0.1957850360E-01    -1.096249376        -1.452383574     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7243126     RMS=    0.5072754395E-02
guidesymcheck> mean and sd:         0.4002293716        0.3531062227 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3907985844        0.3458900126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4321056719        2.6676389991       -3.7091745018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45464 E=    -119.742637644594     steps=   88 RMS= 0.67470E-02 Markov E=    -121.724312625738     t=     2752.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45465 E=    -121.723433090797     steps=   81 RMS= 0.78977E-02 Markov E=    -121.724312625738     t=     2752.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45466 E=    -121.890561527691     steps=   57 RMS= 0.74974E-02 Markov E=    -121.723433090797     t=     2752.2
guidesymopt> initial guidesym value for identity orientation=    -19.86909218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37349492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98374787     iterations=    15 aa     0.850938       -0.514071        0.461793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99425155     iterations=    10 aa    -0.763015       -0.548336       -0.315937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37349492     iterations=    10 aa    -0.859948        -1.98617        0.487348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96847995     iterations=     8 aa    -0.565387       -0.731704         1.67868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92961606     iterations=    11 aa     -2.04790       -0.984238        0.660789E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98374787     iterations=    16 aa     0.996876       -0.260502        0.987208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37349492     iterations=    18 aa     -1.74150        -1.22425       -0.157981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10530100     iterations=     8 aa     -1.33968        0.633612E-02   -0.307949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74918007     iterations=     9 aa     0.348526         2.27150       -0.162535E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06817251     iterations=    12 aa      1.28290         1.01178        -1.47797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37349492     iterations=    21 aa     -1.79453        -1.15069       -0.208148    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99425155     iterations=    13 aa    -0.422768       -0.850859        0.584433    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99425155     iterations=    11 aa    -0.961692       -0.214635        -1.05972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67712413     iterations=    17 aa    -0.724243        -3.03723        0.697995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10530100     iterations=     9 aa      1.77162        0.363228        0.357078E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62239009     iterations=     9 aa    -0.752821        0.637332        0.317728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75059844     iterations=     8 aa    -0.961857        -2.46857       -0.189136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10530100     iterations=    21 aa    -0.756998         1.53567        -2.09083    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90326372     iterations=     8 aa     0.851222         1.19804         1.33139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99622436     iterations=    12 aa    -0.136243         1.34678       -0.263885    
guidesymopt> BEST orientation guidesym value     -20.99425155     for aa    -0.7630146517       -0.5483356037       -0.3159368638     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8905615     RMS=    0.7497388710E-02
guidesymcheck> mean and sd:         0.3685623356        0.2799711489 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.2538007534        1.2538007534       -3.8602631210
      36        1.2634274283        1.2634274283       -3.5591777586
guidesymcheck> suggest replacing atom       36 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45467 E=     -119.8992701967 steps=   85 RMS= 0.79167E-02                               t=     2752.3
guidesymcheck> suggest replacing atom       43 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45468 E=     -120.6609543669 steps=   58 RMS= 0.45542E-02                               t=     2752.3
guidesymcheck> mean and sd:         0.4246383495        0.3784041488 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.7649335567        2.1168294539       -3.3168578110
      24        1.7841988467        2.4027070122       -3.5784672743
guidesymcheck> suggest replacing atom       24 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45469 E=     -120.6873397702 steps=   95 RMS= 0.65052E-02                               t=     2752.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45470 E=     -120.4651157013 steps=   78 RMS= 0.73189E-02                               t=     2752.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45471 E=    -120.465505910839     steps=   63 RMS= 0.41541E-02 Markov E=    -121.890561527691     t=     2752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45472 E=    -120.841053289027     steps=  118 RMS= 0.67352E-02 Markov E=    -121.890561527691     t=     2752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45473 E=    -121.376030303605     steps=   65 RMS= 0.68839E-02 Markov E=    -121.890561527691     t=     2752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45474 E=    -121.307931170725     steps=   62 RMS= 0.67087E-02 Markov E=    -121.890561527691     t=     2752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45475 E=    -121.890456501311     steps=   60 RMS= 0.60043E-02 Markov E=    -121.890561527691     t=     2752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45476 E=    -118.699922582215     steps=   99 RMS= 0.71430E-02 Markov E=    -121.890456501311     t=     2752.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45477 E=    -119.994260104932     steps=  193 RMS= 0.75569E-02 Markov E=    -121.890456501311     t=     2752.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45478 E=    -120.288549551237     steps=   72 RMS= 0.55435E-02 Markov E=    -121.890456501311     t=     2752.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45479 E=    -121.277691395392     steps=   54 RMS= 0.65472E-02 Markov E=    -121.890456501311     t=     2752.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45480 E=    -121.467391762996     steps=   72 RMS= 0.58578E-02 Markov E=    -121.890456501311     t=     2752.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45481 E=    -121.202174077738     steps=   93 RMS= 0.65545E-02 Markov E=    -121.890456501311     t=     2753.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45482 E=    -121.284851973985     steps=  113 RMS= 0.78357E-02 Markov E=    -121.890456501311     t=     2753.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45483 E=    -121.162635681278     steps=  140 RMS= 0.79974E-02 Markov E=    -121.890456501311     t=     2753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45484 E=    -121.723556683469     steps=   53 RMS= 0.66686E-02 Markov E=    -121.890456501311     t=     2753.1
guidesymopt> initial guidesym value for identity orientation=    -20.06034323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16967283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10537636     iterations=     7 aa      1.03261         3.07908       -0.530609E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41747253     iterations=    15 aa    -0.791426        0.478959        0.379999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17960907     iterations=    11 aa    -0.456045         1.32852        0.433772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87032909     iterations=    11 aa    -0.329744        -1.15590        -1.90126    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16967283     iterations=    14 aa     -1.08845        0.206979        -1.80445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10537636     iterations=    14 aa     0.130214       -0.578790E-03    -1.90605    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16967283     iterations=    17 aa      2.07946        0.819262       -0.471817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21187004     iterations=    14 aa     -1.42731        -1.44558         1.47716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41747253     iterations=    14 aa    -0.329191        0.892662       -0.868355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87032909     iterations=     8 aa     -2.29966       -0.846821         1.22838    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16967283     iterations=    12 aa    -0.785546       -0.539748       -0.365387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21187004     iterations=     9 aa     -1.56957        0.804318       -0.291768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09622091     iterations=     8 aa      1.78961       -0.657579       -0.749773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87032909     iterations=     9 aa     0.967732       -0.368051        0.783356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31920692     iterations=    10 aa     -1.24421        0.965542         2.83331    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16967283     iterations=     9 aa    -0.667833       -0.671855       -0.210660E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16967283     iterations=    11 aa     0.510025         2.20309        0.599402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31920692     iterations=    12 aa     -2.02396         1.90541        -1.54149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87032909     iterations=    10 aa     -2.31418       -0.268486         1.01073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10537636     iterations=    17 aa    -0.219024        0.609939E-01     3.83272    
guidesymopt> BEST orientation guidesym value     -21.16967283     for aa     0.5100250223         2.203093429        0.5994015592     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7235567     RMS=    0.6668582551E-02
guidesymcheck> mean and sd:         0.3757125509        0.3156348804 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7154289858        1.7154289858       -3.3262461772
guidesymcheck> mean and sd:         0.3543862210        0.2990670019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6402988631        1.8606683365       -3.5682864339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45485 E=    -121.889104739657     steps=  114 RMS= 0.72742E-02 Markov E=    -121.723556683469     t=     2753.3
guidesymopt> initial guidesym value for identity orientation=    -20.03052916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21797835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21797835     iterations=    16 aa      2.12828        0.696737       -0.528248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77133644     iterations=     8 aa      1.52849         1.14075        -2.15301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36282073     iterations=     7 aa    -0.776394        0.502806        0.300042    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21797835     iterations=    11 aa    -0.331836         2.36154        0.979247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11198928     iterations=    12 aa     -1.47596       -0.242030       -0.725803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30990413     iterations=    21 aa     -1.15143        0.846541E-01     1.23560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04694463     iterations=     9 aa      1.56785         2.80211        0.673989E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16837309     iterations=    19 aa     -1.87355        -1.16078       -0.296338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27337518     iterations=    10 aa     0.219364E-01    -1.76915       -0.111694    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21797835     iterations=     9 aa     -1.04440        0.936073        -2.71313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92012660     iterations=    21 aa      1.18037        -1.29267       -0.983387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04694463     iterations=    15 aa     -1.36283         2.91308       -0.521163E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73469446     iterations=     8 aa      1.27452       -0.561353       -0.951707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36282073     iterations=    17 aa    -0.894695        0.305938        0.754124    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21797835     iterations=    14 aa    -0.289124       -0.945641        0.889898    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21797835     iterations=     9 aa    -0.219441E-01    -1.04420         1.39205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04694463     iterations=    12 aa     0.998133E-02    -3.05996       -0.329340E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30990413     iterations=    13 aa    -0.211111         1.11883        -1.11551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73183618     iterations=     9 aa      2.12710        -1.04092       -0.448228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04694463     iterations=    11 aa      2.10061        -2.25137        0.830375E-01
guidesymopt> BEST orientation guidesym value     -21.21797835     for aa    -0.2891236138       -0.9456407517        0.8898975413     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8891047     RMS=    0.7274233351E-02
guidesymcheck> mean and sd:         0.3720526323        0.3266149203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6005440963        1.6005440963       -3.5253555676
guidesymcheck> mean and sd:         0.3978643068        0.3719684482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8006834721        2.4448202799       -3.2703848149
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45486 E=    -120.399046099301     steps=   82 RMS= 0.79736E-02 Markov E=    -121.889104739657     t=     2753.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45487 E=    -121.202137407126     steps=   83 RMS= 0.57884E-02 Markov E=    -121.889104739657     t=     2753.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45488 E=    -120.545393454440     steps=  102 RMS= 0.63584E-02 Markov E=    -121.889104739657     t=     2753.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45489 E=    -121.257803909349     steps=   61 RMS= 0.61839E-02 Markov E=    -121.889104739657     t=     2753.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45490 E=    -120.951395066914     steps=   84 RMS= 0.71202E-02 Markov E=    -121.889104739657     t=     2753.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45491 E=    -121.937907627709     steps=  118 RMS= 0.58322E-02 Markov E=    -121.889104739657     t=     2753.6
guidesymopt> initial guidesym value for identity orientation=    -19.97128584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98681198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82219069     iterations=    11 aa     0.363862        0.395915        0.971188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96795144     iterations=    12 aa     0.917170E-01    -2.15889        -1.88743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68955085     iterations=    17 aa    -0.483262        0.416253         2.52370    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.08222206     iterations=     8 aa     -2.18735       -0.550610        -1.84260    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61126009     iterations=     9 aa     -2.32624        -1.60056       -0.626142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98681198     iterations=    11 aa    -0.772203E-01    0.147206E-01    -2.18915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00499093     iterations=    11 aa    -0.291240        -1.79739        0.853843E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76101501     iterations=     7 aa     0.112172       -0.353510        -2.44623    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04417958     iterations=    11 aa     -1.92372        0.955381        0.421789    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04417958     iterations=     7 aa     -1.90958        0.978834        0.406999    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10930577     iterations=    17 aa    -0.626825       -0.723204        0.120405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98681198     iterations=     9 aa      1.01067         2.91057        0.318637E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73102596     iterations=    11 aa      2.29665       -0.768428E-01   -0.512771E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26734327     iterations=    12 aa      1.13274       -0.644187        -2.38052    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10930577     iterations=    15 aa     0.450150         2.21633        0.641444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04417958     iterations=    13 aa     0.734391         2.27440        -1.17337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26734327     iterations=    12 aa     0.840034E-01    -2.31019        0.877862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07960099     iterations=     9 aa    -0.792385         1.44581        -2.03728    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10930577     iterations=    12 aa     0.403889         2.23113        0.663891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89377860     iterations=     7 aa    -0.206317         1.99917        -1.58103    
guidesymopt> BEST orientation guidesym value     -21.10930577     for aa     0.4038893796         2.231128272        0.6638911953     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9379076     RMS=    0.5832214840E-02
guidesymcheck> mean and sd:         0.4032328721        0.3638734419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6174444437        1.6174444437       -3.1794996336
guidesymcheck> mean and sd:         0.3923041835        0.3522570974 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5330210101        1.7286540299       -3.6805344407
      36        1.6101673686        1.8743678528       -3.5738101875
guidesymcheck> suggest replacing atom       36 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45492 E=     -120.8146653048 steps=   77 RMS= 0.67832E-02                               t=     2753.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45493 E=     -120.5776304641 steps=   45 RMS= 0.72060E-02                               t=     2753.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45494 E=    -120.577634332048     steps=   55 RMS= 0.75837E-02 Markov E=    -121.937907627709     t=     2753.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45495 E=    -121.268724235787     steps=   75 RMS= 0.63045E-02 Markov E=    -121.937907627709     t=     2753.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45496 E=    -121.961070396848     steps=   50 RMS= 0.60979E-02 Markov E=    -121.937907627709     t=     2753.8
guidesymopt> initial guidesym value for identity orientation=    -20.00448553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01843039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01843039     iterations=    14 aa    -0.183240E-02    0.261542E-01    -2.02352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98071564     iterations=    13 aa     -1.00490        -1.17776        0.100843    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26588582     iterations=    20 aa    -0.250123        0.972815       -0.712946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11882511     iterations=     9 aa      1.96745        0.193408        -2.39372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00054610     iterations=     7 aa    -0.416693         1.75123        -1.78093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98071564     iterations=    12 aa      1.39761        0.801834       -0.434803    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94737787     iterations=     8 aa    -0.728690       -0.619925       -0.158632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01843039     iterations=    11 aa    -0.217823E-01    0.459085E-02    0.562625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23699652     iterations=    11 aa     0.859896        0.522427       -0.496877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26588582     iterations=     9 aa     0.612054         1.05700        -2.10166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26588582     iterations=    13 aa      1.12470        -1.84707       -0.107816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23699652     iterations=    10 aa    -0.787521E-01     1.10476         1.49810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74989839     iterations=     7 aa    -0.813148         2.79476        0.331033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11882511     iterations=    12 aa      1.79533        0.445794        -2.20841    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94737787     iterations=    16 aa    -0.951648       -0.286126       -0.918062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84131526     iterations=    17 aa      1.28190        0.103312        -1.26391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69770110     iterations=     7 aa     0.995860        -1.14036        -1.64873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89769586     iterations=     7 aa     -2.31734       -0.190748         1.01379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23699652     iterations=     8 aa     -1.35686        -1.66519        0.812287E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94737787     iterations=    18 aa     -1.39820         2.21475         1.32124    
guidesymopt> BEST orientation guidesym value     -20.94737787     for aa     -1.398196222         2.214753155         1.321241282     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9610704     RMS=    0.6097859841E-02
guidesymcheck> mean and sd:         0.4280514134        0.4007399203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0730724210        2.0730724210       -3.6308406499
guidesymcheck> mean and sd:         0.4086576046        0.3602923851 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.4973226174        1.7672700671       -3.5855310349
      36        1.8025109888        2.0038089476       -3.6182517854
guidesymcheck> suggest replacing atom       36 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45497 E=     -119.6593910599 steps=   60 RMS= 0.27790E-02                               t=     2753.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45498 E=     -121.4342104426 steps=  107 RMS= 0.75798E-02                               t=     2753.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45499 E=    -119.538050471505     steps=  128 RMS= 0.67428E-02 Markov E=    -121.961070396848     t=     2754.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45500 E=    -120.158940418505     steps=   74 RMS= 0.72996E-02 Markov E=    -121.961070396848     t=     2754.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45501 E=    -121.252153986301     steps=   86 RMS= 0.74188E-02 Markov E=    -121.961070396848     t=     2754.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45502 E=    -120.386934401630     steps=   72 RMS= 0.74481E-02 Markov E=    -121.961070396848     t=     2754.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45503 E=    -120.951470088835     steps=   81 RMS= 0.71805E-02 Markov E=    -121.961070396848     t=     2754.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45504 E=    -121.716126081781     steps=   93 RMS= 0.53735E-02 Markov E=    -121.961070396848     t=     2754.2
guidesymopt> initial guidesym value for identity orientation=    -19.95116955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00786433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72096717     iterations=    11 aa     -1.05925       -0.268896         1.87714    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00786433     iterations=    12 aa     0.419622        -1.09170         2.06759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67095909     iterations=    12 aa     -2.10345       -0.802113       -0.489908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67095909     iterations=     7 aa      1.02738        0.393557E-01    -1.41985    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26316368     iterations=    16 aa     0.304873        -1.00398       -0.849779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94754456     iterations=    14 aa      1.56362        -1.25046        -1.15665    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26316368     iterations=    17 aa      1.41144         2.14725        -1.39080    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26316368     iterations=    15 aa    -0.366852         2.17834       -0.687632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72096717     iterations=    14 aa      2.07703         1.80288         1.36283    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26316368     iterations=    13 aa     -2.29934       -0.866647         1.25688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94754456     iterations=    13 aa      1.33379         1.38454        0.871011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04927332     iterations=    11 aa     0.532260       -0.768012        -2.64502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67095909     iterations=     9 aa     -1.64535        -1.47225       -0.890634E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26316368     iterations=    17 aa     -1.27033         1.71068       -0.145027    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26316368     iterations=    10 aa     -1.87892         1.04155        0.356239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00786433     iterations=     7 aa    -0.990271       -0.184067        -1.13495    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26316368     iterations=    10 aa    -0.464798        -1.16057        -2.04689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00786433     iterations=    16 aa     -1.09990        0.577981        -2.32193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94754456     iterations=     7 aa     0.979012         1.76708         1.20834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72096717     iterations=     9 aa     -1.44590        -2.23766        -1.29775    
guidesymopt> BEST orientation guidesym value     -21.26316368     for aa      1.411439246         2.147253337        -1.390803617     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.7161261     RMS=    0.5373485875E-02
guidesymcheck> mean and sd:         0.3520576691        0.3393708332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4991370030        1.4991370030       -2.7797628778
guidesymcheck> mean and sd:         0.3578772787        0.3341961165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3845702128        2.8837072158       -2.7797628778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45505 E=    -120.993451207510     steps=  121 RMS= 0.75416E-02 Markov E=    -121.716126081781     t=     2754.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45506 E=    -121.681886713368     steps=   72 RMS= 0.65214E-02 Markov E=    -121.716126081781     t=     2754.4
guidesymopt> initial guidesym value for identity orientation=    -20.04407376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09912492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59782450     iterations=    11 aa    -0.714757        -2.11844        0.483000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77836816     iterations=     7 aa     -1.85183        0.649507         1.54741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07988461     iterations=     9 aa     -1.66472        0.673492         2.27360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59782450     iterations=     8 aa     0.938061        0.304200       -0.916680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71765509     iterations=    15 aa     -1.05558       -0.105292         1.58897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90924969     iterations=     8 aa     0.753765         1.41818        0.442666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86062017     iterations=    12 aa     0.832932         2.01627         1.83959    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09912492     iterations=    13 aa    -0.706823       -0.631668       -0.139177    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09912492     iterations=    10 aa      2.18597        0.581017       -0.600718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71765509     iterations=    11 aa      2.28394       -0.256361        0.712006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05062909     iterations=    13 aa     0.171594E-01    0.177902E-01    -2.99651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59782450     iterations=    14 aa     -1.36410        -1.71952        0.100311    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09912492     iterations=     9 aa     0.573229         2.17906        0.562606    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09912492     iterations=    17 aa    -0.949516       -0.275503       -0.962361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08281473     iterations=    12 aa    -0.591135        -2.29565       -0.630851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59782450     iterations=     9 aa      1.08536        -2.29126         1.21401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59782450     iterations=     8 aa      1.00783        0.144140        -1.22998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71974463     iterations=    13 aa     0.368567       -0.620951         2.87679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71765509     iterations=    16 aa      1.51277        -1.59880       -0.518392E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09912492     iterations=    11 aa     -1.07753        0.126357        -1.68612    
guidesymopt> BEST orientation guidesym value     -21.09912492     for aa     -1.077526544        0.1263572656        -1.686119466     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6818867     RMS=    0.6521427257E-02
guidesymcheck> mean and sd:         0.3892969527        0.3490872583 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5030690821        1.5030690821       -3.9413527376
       7        1.5494252206        1.5494252206       -3.7335071852
guidesymcheck> suggest replacing atom        7 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45507 E=     -119.7413965643 steps=   54 RMS= 0.73649E-02                               t=     2754.4
guidesymcheck> suggest replacing atom       36 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45508 E=     -119.6346901116 steps=   59 RMS= 0.79187E-02                               t=     2754.5
guidesymcheck> mean and sd:         0.3873337611        0.3340646759 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.4274482159        1.4698210427       -3.6470337374
      10        1.4854073743        1.9244984120       -3.0334363750
guidesymcheck> suggest replacing atom       10 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45509 E=     -120.3762686595 steps=   60 RMS= 0.49843E-02                               t=     2754.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45510 E=     -120.4350107241 steps=   83 RMS= 0.58779E-02                               t=     2754.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45511 E=    -119.889944510560     steps=  181 RMS= 0.67324E-02 Markov E=    -121.681886713368     t=     2754.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45512 E=    -121.716052548683     steps=   77 RMS= 0.55060E-02 Markov E=    -121.681886713368     t=     2754.7
guidesymopt> initial guidesym value for identity orientation=    -19.98869902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30960412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.19225421     iterations=    16 aa      1.67416         1.41223       -0.979008E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99276906     iterations=    11 aa    -0.966511         3.00368        0.849414E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76834327     iterations=    10 aa     0.501958         2.05909         2.49338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73145429     iterations=    23 aa      2.24664       -0.465545        0.634281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57635228     iterations=     9 aa    -0.560254       -0.415585E-01    0.404254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73145429     iterations=    11 aa      2.38838        0.663428         1.08014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19225421     iterations=    13 aa     -1.10335        0.482784        -2.17451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62514795     iterations=    12 aa      1.09525        0.842035E-02    -1.49000    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30960412     iterations=    13 aa     -1.39202       -0.929501        -3.02800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95618672     iterations=    12 aa    -0.320399        -1.43276       -0.565223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73145429     iterations=    16 aa    -0.292039        0.912356       -0.868439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93156446     iterations=     6 aa      1.55282        -1.23415        -1.14196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62514795     iterations=     7 aa      1.15408       -0.593387        -2.33060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19225421     iterations=    13 aa      2.13950        -1.62809        -1.37555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57635228     iterations=     9 aa      1.86871         2.01573        0.643400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78839052     iterations=     9 aa     0.122258        0.787868         1.94362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73145429     iterations=    20 aa     0.246050         1.06146        -1.84630    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62514795     iterations=    11 aa    -0.539466        -2.14653        0.567849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19225421     iterations=    19 aa    -0.954133       -0.273507       -0.935792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99276906     iterations=     8 aa     0.180585E-02    0.163583E-01    -1.58809    
guidesymopt> BEST orientation guidesym value     -21.30960412     for aa     -1.392017978       -0.9295005171        -3.028000181     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7160525     RMS=    0.5505985957E-02
guidesymcheck> mean and sd:         0.3383691126        0.3101623329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.2776618797        1.2776618797       -2.7735499438
guidesymcheck> mean and sd:         0.3399801153        0.3371354300 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.4110075101        1.5660780243       -2.6599186025
      40        1.6875523562        2.9652142359       -2.7735499438
guidesymcheck> suggest replacing atom       40 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45513 E=     -121.9647789145 steps=   42 RMS= 0.78505E-02                               t=     2754.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45514 E=     -120.4540151569 steps=   68 RMS= 0.78115E-02                               t=     2754.8
guidesymcheck> new minimum improves the energy from     -121.7160525     to     -121.9647789    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45515 E=    -121.966116550667     steps=   53 RMS= 0.46970E-02 Markov E=    -121.964778914463     t=     2754.8
guidesymopt> initial guidesym value for identity orientation=    -19.95310083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96589733    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60902822     iterations=     9 aa      1.05533        0.566054E-01    -1.40854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01655725     iterations=    14 aa     0.137393E-01    -1.77142       -0.849715E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96589733     iterations=    21 aa    -0.436583E-01    0.194317E-02   -0.895886    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98198397     iterations=     9 aa    -0.412885         2.35431        0.979813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60902822     iterations=     9 aa      1.10692       -0.166494        -1.77164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60902822     iterations=     7 aa     0.986833        0.239387        -1.07421    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44098297     iterations=    14 aa      1.17675        0.569570         2.22879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04183580     iterations=    11 aa      1.51730       -0.986292       -0.589827E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96087890     iterations=     9 aa    -0.661569E-01     1.72212         1.23890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90729747     iterations=     7 aa     0.388006         2.30476       -0.104286    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.44098297     iterations=    15 aa     -1.17974         1.77759       -0.218853    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66143550     iterations=    11 aa     0.297049       -0.426958        -1.30303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60902822     iterations=     8 aa     0.353241        0.918709        0.700693    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89911114     iterations=    11 aa     0.713896         2.07538         1.93230    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.44098297     iterations=    15 aa    -0.408776         2.16636       -0.677468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89911114     iterations=    12 aa      1.25523        -1.24911       -0.912182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65927080     iterations=    15 aa     0.135480        0.500478       -0.586806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60902822     iterations=     7 aa    -0.694113         1.07581         2.37643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96589733     iterations=     8 aa    -0.390724E-01    0.361688E-01    -2.30030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60902822     iterations=    23 aa      2.68294        -1.39765         1.52295    
guidesymopt> BEST orientation guidesym value     -21.44098297     for aa      1.176752369        0.5695695515         2.228786830     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9661166     RMS=    0.4696993451E-02
guidesymcheck> mean and sd:         0.3488951875        0.3282669311 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4451628818        1.4451628818       -3.3073919447
guidesymcheck> mean and sd:         0.3307451843        0.3026335421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45516 E=    -120.953156541701     steps=   83 RMS= 0.76177E-02 Markov E=    -121.966116550667     t=     2754.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45517 E=    -120.662712267821     steps=   61 RMS= 0.55813E-02 Markov E=    -121.966116550667     t=     2754.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45518 E=    -121.500564269400     steps=   96 RMS= 0.71067E-02 Markov E=    -121.966116550667     t=     2755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45519 E=    -121.571281377381     steps=   95 RMS= 0.65961E-02 Markov E=    -121.966116550667     t=     2755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45520 E=    -121.964697482497     steps=   47 RMS= 0.79049E-02 Markov E=    -121.966116550667     t=     2755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45521 E=    -121.962503433489     steps=   97 RMS= 0.62833E-02 Markov E=    -121.964697482497     t=     2755.1
guidesymopt> initial guidesym value for identity orientation=    -19.92291742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92845133    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92845133     iterations=    15 aa     0.686533        -1.05970         2.38031    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42792061     iterations=    12 aa     -1.62613         1.35874        0.127936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42792061     iterations=    15 aa     0.123266        -1.08917        -1.18584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95158135     iterations=    11 aa    -0.234478         1.13927        -2.44289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98257347     iterations=     9 aa      1.22886         1.03206         1.65190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77838564     iterations=    11 aa     0.173719E-01   -0.301801         1.29620    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42792061     iterations=    13 aa      1.11394         1.05083         2.72110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92845133     iterations=     8 aa     0.124308        -1.06089         1.57665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88607822     iterations=     9 aa     0.987771         1.81420         1.75382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92845133     iterations=    15 aa     0.929297E-01    -1.05562         1.52477    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42792061     iterations=    14 aa     0.258656        -1.03799       -0.949535    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92845133     iterations=    18 aa     -1.10897        0.646510        -2.44060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92845133     iterations=     8 aa      2.08712        0.811932       -0.506376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58622314     iterations=    14 aa      2.31213         1.07438         1.15421    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42792061     iterations=     8 aa    -0.145260        -1.15331        -1.60844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65218748     iterations=    13 aa     -2.65489       -0.105386        0.245002    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58622314     iterations=    13 aa    -0.506766        -2.42542        -1.04827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92845133     iterations=     7 aa     -1.95509         1.95111         1.41778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62769602     iterations=    10 aa     0.356225         2.65663       -0.169192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95158135     iterations=    13 aa      2.11070       -0.930556       -0.393343    
guidesymopt> BEST orientation guidesym value     -21.42792061     for aa     0.2586557828        -1.037993319       -0.9495353873     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9625034     RMS=    0.6283330457E-02
guidesymcheck> mean and sd:         0.3525306053        0.3343747552 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5345028835        1.5345028835       -3.3157076271
guidesymcheck> mean and sd:         0.3317232877        0.3054873231 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45522 E=    -120.683743910485     steps=   56 RMS= 0.76401E-02 Markov E=    -121.962503433489     t=     2755.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -122.0073646        -121.9974331    
 Qu      45523 E=    -122.007364615674     steps=   78 RMS= 0.59700E-02 Markov E=    -121.962503433489     t=     2755.2
guidesymopt> initial guidesym value for identity orientation=    -19.91808910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93940164    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35419821     iterations=    14 aa    -0.690389        -1.17032        -2.28948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50408673     iterations=    11 aa      1.12178       -0.349754        -2.04909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54238722     iterations=    26 aa     -1.59339        -2.22163        -1.33972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64100451     iterations=     9 aa     0.669611       -0.346233E-01     2.76187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75818867     iterations=    10 aa     0.775585        -1.52666        -2.06243    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35419821     iterations=    10 aa      1.14791       -0.747451E-02     1.44703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82147037     iterations=     8 aa    -0.344248         1.30965       -0.324648    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35419821     iterations=    11 aa     -1.18488         1.74628       -0.197700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05315093     iterations=     9 aa     -1.71481        -1.01220        -1.09404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94540773     iterations=    14 aa    -0.360101E-01   -0.585287E-01     2.50043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54238722     iterations=    17 aa    -0.723009E-01     1.00360        -1.41610    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35419821     iterations=    13 aa     0.426963         2.27730        -1.07312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54238722     iterations=    28 aa    -0.719192        0.568330        0.117651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54238722     iterations=    13 aa    -0.959375        0.133896         1.09872    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93940164     iterations=    16 aa     -1.72319         2.05347         1.37184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00003491     iterations=    11 aa     0.965510         1.13445        -1.27408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93940164     iterations=     8 aa     -1.00256       -0.190983        -1.19810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54238722     iterations=    21 aa      1.20381        -1.89144       -0.296879    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35419821     iterations=    14 aa    -0.119892         2.21756       -0.823525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82044072     iterations=    12 aa     -2.47579       -0.154762        0.798562E-01
guidesymopt> BEST orientation guidesym value     -21.35419821     for aa    -0.1198923537         2.217562524       -0.8235246353     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0073646     RMS=    0.5970028284E-02
guidesymcheck> mean and sd:         0.3485840460        0.3277455319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.3658543074        1.3658543074       -3.8268031999
guidesymcheck> mean and sd:         0.3649154710        0.3499906092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7571663396        3.0287233586       -3.2599629472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45524 E=    -120.959152563869     steps=  115 RMS= 0.79718E-02 Markov E=    -122.007364615674     t=     2755.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45525 E=    -121.923541304689     steps=   60 RMS= 0.45693E-02 Markov E=    -122.007364615674     t=     2755.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45526 E=    -120.717805192039     steps=  127 RMS= 0.61239E-02 Markov E=    -122.007364615674     t=     2755.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45527 E=    -121.656530402743     steps=   62 RMS= 0.73494E-02 Markov E=    -122.007364615674     t=     2755.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45528 E=    -121.177669664110     steps=   76 RMS= 0.67998E-02 Markov E=    -122.007364615674     t=     2755.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45529 E=    -120.754716719556     steps=   69 RMS= 0.71848E-02 Markov E=    -122.007364615674     t=     2755.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45530 E=    -122.007646122499     steps=   66 RMS= 0.57671E-02 Markov E=    -122.007364615674     t=     2755.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45531 E=    -120.955623657516     steps=   81 RMS= 0.64508E-02 Markov E=    -122.007646122499     t=     2755.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45532 E=    -120.349770337711     steps=   99 RMS= 0.42868E-02 Markov E=    -122.007646122499     t=     2755.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45533 E=    -121.574202756145     steps=   76 RMS= 0.75456E-02 Markov E=    -122.007646122499     t=     2755.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45534 E=    -121.054498002428     steps=   74 RMS= 0.67497E-02 Markov E=    -122.007646122499     t=     2755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45535 E=    -121.721262536195     steps=   61 RMS= 0.74341E-02 Markov E=    -122.007646122499     t=     2755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45536 E=    -121.575317696033     steps=   58 RMS= 0.75002E-02 Markov E=    -122.007646122499     t=     2755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45537 E=    -122.006893245833     steps=   53 RMS= 0.70090E-02 Markov E=    -122.007646122499     t=     2755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45538 E=    -120.670028995752     steps=  130 RMS= 0.71890E-02 Markov E=    -122.006893245833     t=     2755.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45539 E=    -121.965837225954     steps=   92 RMS= 0.52560E-02 Markov E=    -122.006893245833     t=     2756.0
guidesymopt> initial guidesym value for identity orientation=    -19.99646006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00720469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06740871     iterations=    16 aa     -1.75972        -1.07643        -1.49664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75514837     iterations=    11 aa     -2.11943         1.06705         1.33241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83073608     iterations=     8 aa     0.277047        -2.40057         1.84800    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89111340     iterations=    18 aa    -0.677525       -0.658166       -0.949237E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00720469     iterations=    16 aa    -0.482554E-01    0.290918E-01    -2.25555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06740871     iterations=    12 aa    -0.958493        -1.59078       -0.872049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69761617     iterations=    16 aa     -2.25577        -1.65247       -0.604740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00720469     iterations=    20 aa      3.09937       -0.191906       -0.422694E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89111340     iterations=    10 aa     0.764131        -1.04340         2.48721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06740871     iterations=     8 aa     -1.41042        0.745650         1.65734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86739089     iterations=     9 aa      2.28795       -0.774215E-01    0.136494E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51615994     iterations=    14 aa     -2.34511        0.106612       -0.928269    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35009440     iterations=    21 aa     0.106929        -1.09468        -1.20441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51615994     iterations=    16 aa     0.522213        0.817163        0.351826    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.35009440     iterations=    14 aa     -2.30287       -0.282010         1.04830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00720469     iterations=    17 aa     0.271877E-02   -0.542678E-01     2.07034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51615994     iterations=    13 aa     -2.20058       -0.498699       -0.655272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04269121     iterations=    10 aa     0.425326         2.25435        -1.89134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89111340     iterations=    12 aa      2.24469        0.439974       -0.686853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02807543     iterations=    10 aa      1.71542       -0.906441        0.619559E-01
guidesymopt> BEST orientation guidesym value     -21.35009440     for aa     -2.302870526       -0.2820096472         1.048297497     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9658372     RMS=    0.5255971537E-02
guidesymcheck> mean and sd:         0.3540415822        0.4089160223 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.6961511789        2.6961511789       -3.7949545836
guidesymcheck> mean and sd:         0.3756350084        0.4087913725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3308650348        5.0270162137       -3.7949545836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45540 E=    -121.309472265226     steps=   88 RMS= 0.51458E-02 Markov E=    -121.965837225954     t=     2756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45541 E=    -121.155076321793     steps=  117 RMS= 0.73385E-02 Markov E=    -121.965837225954     t=     2756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45542 E=    -120.168595899291     steps=  132 RMS= 0.69195E-02 Markov E=    -121.965837225954     t=     2756.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45543 E=    -121.121717665056     steps=   54 RMS= 0.68698E-02 Markov E=    -121.965837225954     t=     2756.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45544 E=    -120.720681257710     steps=  111 RMS= 0.55764E-02 Markov E=    -121.965837225954     t=     2756.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45545 E=    -122.006159918278     steps=   70 RMS= 0.76530E-02 Markov E=    -121.965837225954     t=     2756.3
guidesymopt> initial guidesym value for identity orientation=    -19.93346852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97346845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87675778     iterations=     8 aa     -1.24497        0.530849        -1.00397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76902225     iterations=    12 aa      2.06443        -2.39082       -0.498171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52671370     iterations=     9 aa     -2.14621       -0.663174       -0.586527    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97346845     iterations=    16 aa      2.33123        0.101012       -0.865088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82577852     iterations=    12 aa     -2.46548       -0.296838        0.128596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54718031     iterations=    21 aa     0.322045E-01     1.00545        -1.60428    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97346845     iterations=    11 aa      2.37735       -0.800965        -1.19384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54718031     iterations=     8 aa     -1.01254       -0.466504         2.14657    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35841196     iterations=    13 aa     -1.96099        -1.91169         1.56799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52671370     iterations=    20 aa     0.613308        0.736866        0.929765E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78577521     iterations=     7 aa     0.902833        -1.34679        -1.91070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78577521     iterations=    18 aa     -1.40324        -1.26296        0.768378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64990852     iterations=     5 aa     0.463626       -0.418703E-01     1.78531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54718031     iterations=    15 aa    -0.647006        -2.44057        -1.07163    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96712519     iterations=     8 aa    -0.216294        -1.21239         2.63083    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73953654     iterations=     9 aa    -0.518490        0.180195        -1.32619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03376828     iterations=    10 aa     -1.82630        -1.01437        -1.53984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65918484     iterations=    16 aa     0.490128        0.355834        -1.94492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65918484     iterations=     9 aa    -0.128988        0.498723        0.387824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99482299     iterations=     8 aa     0.212114         1.64540         1.00101    
guidesymopt> BEST orientation guidesym value     -21.35841196     for aa     -1.960987528        -1.911691670         1.567989549     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0061599     RMS=    0.7653006716E-02
guidesymcheck> mean and sd:         0.3488726199        0.3290162807 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4222075450        1.4222075450       -3.8215228282
guidesymcheck> mean and sd:         0.3667248475        0.3527571997 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7357015476        3.0049854684       -3.2627133846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45546 E=    -122.006799910027     steps=  102 RMS= 0.76948E-02 Markov E=    -122.006159918278     t=     2756.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45547 E=    -120.533107967771     steps=   86 RMS= 0.74564E-02 Markov E=    -122.006799910027     t=     2756.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45548 E=    -120.859685346417     steps=  110 RMS= 0.52044E-02 Markov E=    -122.006799910027     t=     2756.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45549 E=    -120.424386362877     steps=  123 RMS= 0.68992E-02 Markov E=    -122.006799910027     t=     2756.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45550 E=    -120.849931694299     steps=   95 RMS= 0.73500E-02 Markov E=    -122.006799910027     t=     2756.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45551 E=    -119.941884241937     steps=  149 RMS= 0.75633E-02 Markov E=    -122.006799910027     t=     2756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45552 E=    -122.007602865520     steps=   54 RMS= 0.62238E-02 Markov E=    -122.006799910027     t=     2756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45553 E=    -122.006775490216     steps=   76 RMS= 0.63342E-02 Markov E=    -122.007602865520     t=     2756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45554 E=    -120.853881691489     steps=   71 RMS= 0.64573E-02 Markov E=    -122.006775490216     t=     2756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45555 E=    -122.007641263100     steps=   62 RMS= 0.58458E-02 Markov E=    -122.006775490216     t=     2756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45556 E=    -121.596381290845     steps=   56 RMS= 0.55592E-02 Markov E=    -122.007641263100     t=     2756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45557 E=    -119.554536187055     steps=   88 RMS= 0.69263E-02 Markov E=    -122.007641263100     t=     2757.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45558 E=    -120.914377370744     steps=   79 RMS= 0.76308E-02 Markov E=    -122.007641263100     t=     2757.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45559 E=    -120.878655506135     steps=  140 RMS= 0.76842E-02 Markov E=    -122.007641263100     t=     2757.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45560 E=    -120.836907611877     steps=  125 RMS= 0.62441E-02 Markov E=    -122.007641263100     t=     2757.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45561 E=    -122.007304226216     steps=   89 RMS= 0.79412E-02 Markov E=    -122.007641263100     t=     2757.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45562 E=    -120.896218449785     steps=   68 RMS= 0.78837E-02 Markov E=    -122.007304226216     t=     2757.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45563 E=    -120.451820572923     steps=   83 RMS= 0.64262E-02 Markov E=    -122.007304226216     t=     2757.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45564 E=    -120.056261632304     steps=  143 RMS= 0.63882E-02 Markov E=    -122.007304226216     t=     2757.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45565 E=    -121.114050913921     steps=  112 RMS= 0.74701E-02 Markov E=    -122.007304226216     t=     2757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45566 E=    -122.007148888269     steps=   51 RMS= 0.58753E-02 Markov E=    -122.007304226216     t=     2757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45567 E=    -120.208182675489     steps=   78 RMS= 0.70732E-02 Markov E=    -122.007148888269     t=     2757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45568 E=    -121.033800314475     steps=   54 RMS= 0.48464E-02 Markov E=    -122.007148888269     t=     2757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45569 E=    -121.090111347554     steps=   64 RMS= 0.65506E-02 Markov E=    -122.007148888269     t=     2757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45570 E=    -122.007371251307     steps=   61 RMS= 0.69523E-02 Markov E=    -122.007148888269     t=     2757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45571 E=    -119.872902220055     steps=   76 RMS= 0.77204E-02 Markov E=    -122.007371251307     t=     2757.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45572 E=    -121.506373217327     steps=   75 RMS= 0.69093E-02 Markov E=    -122.007371251307     t=     2757.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45573 E=    -120.960965384283     steps=   91 RMS= 0.66251E-02 Markov E=    -122.007371251307     t=     2757.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45574 E=    -120.624610670813     steps=  103 RMS= 0.74050E-02 Markov E=    -122.007371251307     t=     2757.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45575 E=    -122.006629700136     steps=   84 RMS= 0.75939E-02 Markov E=    -122.007371251307     t=     2757.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45576 E=    -122.007618278281     steps=   60 RMS= 0.60634E-02 Markov E=    -122.006629700136     t=     2757.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45577 E=    -119.929349992576     steps=   70 RMS= 0.69521E-02 Markov E=    -122.007618278281     t=     2758.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45578 E=    -121.964454096706     steps=   54 RMS= 0.74270E-02 Markov E=    -122.007618278281     t=     2758.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45579 E=    -121.158264324004     steps=   57 RMS= 0.76932E-02 Markov E=    -122.007618278281     t=     2758.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45580 E=    -119.677085739699     steps=  147 RMS= 0.64104E-02 Markov E=    -122.007618278281     t=     2758.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45581 E=    -120.235492976189     steps=   93 RMS= 0.74080E-02 Markov E=    -122.007618278281     t=     2758.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45582 E=    -122.006326041586     steps=   57 RMS= 0.76007E-02 Markov E=    -122.007618278281     t=     2758.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45583 E=    -121.103141777023     steps=   71 RMS= 0.61239E-02 Markov E=    -122.006326041586     t=     2758.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45584 E=    -121.146819149669     steps=   60 RMS= 0.73971E-02 Markov E=    -122.006326041586     t=     2758.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45585 E=    -120.519102382943     steps=  124 RMS= 0.78222E-02 Markov E=    -122.006326041586     t=     2758.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45586 E=    -121.803121591022     steps=   85 RMS= 0.68685E-02 Markov E=    -122.006326041586     t=     2758.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45587 E=    -122.006827713792     steps=   87 RMS= 0.74009E-02 Markov E=    -122.006326041586     t=     2758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45588 E=    -122.006974258904     steps=   63 RMS= 0.65082E-02 Markov E=    -122.006827713792     t=     2758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45589 E=    -121.610992112272     steps=   80 RMS= 0.67763E-02 Markov E=    -122.006974258904     t=     2758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45590 E=    -121.371510544549     steps=  119 RMS= 0.58516E-02 Markov E=    -122.006974258904     t=     2758.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45591 E=    -120.744492400554     steps=   84 RMS= 0.66305E-02 Markov E=    -122.006974258904     t=     2758.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45592 E=    -121.159535873393     steps=   99 RMS= 0.63923E-02 Markov E=    -122.006974258904     t=     2758.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45593 E=    -122.006549470688     steps=   63 RMS= 0.65094E-02 Markov E=    -122.006974258904     t=     2758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45594 E=    -118.603602970955     steps=   81 RMS= 0.54745E-02 Markov E=    -122.006549470688     t=     2758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45595 E=    -121.923492086605     steps=   62 RMS= 0.52972E-02 Markov E=    -122.006549470688     t=     2758.8
guidesymopt> initial guidesym value for identity orientation=    -19.93211503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39924097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95185168     iterations=     8 aa      2.15420        0.663509       -0.571302    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39924097     iterations=    14 aa    -0.279081E-01    -1.12363        -1.44058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49210351     iterations=    10 aa     -2.53059        -1.65153        -1.38164    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95185168     iterations=    11 aa     -1.10829        0.554262        -2.31332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84051161     iterations=     9 aa     0.845634         1.93542         1.18139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95185168     iterations=    12 aa     -1.11059        0.420292        -2.13759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90865480     iterations=    15 aa     0.268674       -0.413950         2.68640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46285135     iterations=     8 aa     0.808151        -2.31272         1.17027    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39924097     iterations=    18 aa     0.693363       -0.744545       -0.392328E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02783518     iterations=    13 aa      1.97765        0.702289        -2.43966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02783518     iterations=    20 aa      1.40075         1.13810        -2.01266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81182288     iterations=    14 aa      1.00948        0.437795        -2.34927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46285135     iterations=    14 aa     0.117514        -2.31296        0.905040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16512676     iterations=    12 aa      1.30453        0.723099        -1.44052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03280973     iterations=     8 aa     0.815910        -2.46379        -1.13891    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18690138     iterations=    11 aa      1.98414        0.687774        -1.91667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18690138     iterations=     8 aa     -2.33283       -0.457431         2.21606    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39924097     iterations=    23 aa     0.219384E-01    -1.11145        -1.36127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95128477     iterations=    13 aa     0.227388E-01   -0.133784       -0.279562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10884790     iterations=     8 aa      1.72218         1.81087         1.22746    
guidesymopt> BEST orientation guidesym value     -21.39924097     for aa      1.011704129       -0.3098522793        0.9135287083     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9234921     RMS=    0.5297183245E-02
guidesymcheck> mean and sd:         0.3598510778        0.3571779985 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4932209975        1.4932209975       -3.3755082406
      24        1.7319195730        1.7319195730       -3.4017998394
guidesymcheck> suggest replacing atom       24 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45596 E=     -121.4647038064 steps=   85 RMS= 0.72369E-02                               t=     2758.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45597 E=     -120.6944492250 steps=   52 RMS= 0.78729E-02                               t=     2759.0
guidesymcheck> mean and sd:         0.3450438107        0.3214644088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4577743919        3.1896939649       -3.6625927107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45598 E=    -120.719721734593     steps=  127 RMS= 0.72730E-02 Markov E=    -121.923492086605     t=     2759.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45599 E=    -119.631481684517     steps=   91 RMS= 0.75272E-02 Markov E=    -121.923492086605     t=     2759.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45600 E=    -122.007612387493     steps=   61 RMS= 0.54593E-02 Markov E=    -121.923492086605     t=     2759.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.88780148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29020460    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82504937     iterations=    13 aa      2.30903        0.147384       -0.836703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93971451     iterations=     9 aa    -0.730429         2.24457        0.383721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37370942     iterations=    11 aa    -0.978375E-03    -2.29234        0.836328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29020460     iterations=    18 aa    -0.435556         2.15265       -0.664136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37370942     iterations=    14 aa     -2.14343       -0.608557       -0.612286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97326386     iterations=     7 aa      2.98715        0.641563        0.307489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96649375     iterations=     8 aa      1.85109       -0.410247         1.31045    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29020460     iterations=    13 aa     0.967982       -0.399943        0.743484    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29020460     iterations=    14 aa     0.972788         2.25541        -1.26989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82504937     iterations=    15 aa     -1.12157        0.255146        -1.91256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37370942     iterations=    13 aa      1.14116       -0.298516        -1.94260    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29020460     iterations=    12 aa     0.621004E-01    -1.10371        -1.29364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37370942     iterations=    24 aa      1.12538       -0.169032        -1.75508    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29020460     iterations=    12 aa     -2.15895        -1.44572         1.43073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82504937     iterations=    12 aa      1.27830       -0.906466         2.97664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82504937     iterations=    20 aa     -1.12310        0.674874        -2.45795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82504937     iterations=    15 aa    -0.469320       -0.850323        0.438378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75933739     iterations=    11 aa     0.746417E-01    -1.09805        0.268201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37820325     iterations=    11 aa    -0.800210        0.409564        0.501504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96649375     iterations=    18 aa      2.11408        0.502447         1.86382    
guidesymopt> BEST orientation guidesym value     -21.29020460     for aa    -0.4355560037         2.152652017       -0.6641356550     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0076124     RMS=    0.5459271732E-02
guidesymcheck> mean and sd:         0.3591436877        0.3337281962 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3721859230        1.3721859230       -3.3941694378
guidesymcheck> mean and sd:         0.3705698790        0.3574941012 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7689065101        3.0339592922       -3.2594032153
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45601 E=    -121.448295122984     steps=   76 RMS= 0.71885E-02 Markov E=    -122.007612387493     t=     2759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45602 E=    -121.965450820075     steps=   80 RMS= 0.61866E-02 Markov E=    -122.007612387493     t=     2759.3
guidesymopt> initial guidesym value for identity orientation=    -19.92650709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86327034    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86327034     iterations=    17 aa     -1.10338        0.233967        -1.86730    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39206141     iterations=    18 aa      1.11139        0.127524E-01     1.46406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01173771     iterations=     9 aa    -0.371051         1.04484        -2.21250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94367851     iterations=     9 aa    -0.346680E-01   -0.426416E-01    0.656550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76560174     iterations=    12 aa     -2.14013        -2.03045        0.479487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06917433     iterations=    10 aa     -1.17042         1.41121         1.26842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96744044     iterations=     9 aa      1.10812       -0.252990         2.64239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43266664     iterations=    26 aa    -0.213337        0.908760        -1.05658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43266664     iterations=    12 aa      1.48726        -1.69651       -0.839266E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86327034     iterations=    11 aa     -1.09041        0.144314        -1.72989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96991224     iterations=     7 aa    -0.109016        0.194629       -0.322245E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01173771     iterations=    13 aa      1.33929         2.12474         1.01024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96344621     iterations=    11 aa     0.717045        -1.54328        -2.14382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43266664     iterations=    19 aa      2.40874        0.162762        0.853928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96344621     iterations=     7 aa     -1.75026        0.776839       -0.826196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01679693     iterations=     8 aa    -0.287484        -2.09675         2.37258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43266664     iterations=    12 aa     -2.99770        -1.15865        -1.38789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46229249     iterations=    22 aa    -0.526097        -2.14955        0.581161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09503484     iterations=     9 aa     -1.31174        -1.08729         2.05527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43266664     iterations=     9 aa    -0.178114        0.923537        -1.13062    
guidesymopt> BEST orientation guidesym value     -21.39206141     for aa      1.111385821        0.1275236951E-01     1.464057950     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9654508     RMS=    0.6186563324E-02
guidesymcheck> mean and sd:         0.3530261573        0.3336373597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3734883571        1.3734883571       -3.3087621087
guidesymcheck> mean and sd:         0.3453251217        0.3288698625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6190829681        2.8505998932       -3.4544389561
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45603 E=    -121.265562463269     steps=   75 RMS= 0.66174E-02 Markov E=    -121.965450820075     t=     2759.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45604 E=    -121.923061601659     steps=   57 RMS= 0.67219E-02 Markov E=    -121.965450820075     t=     2759.4
guidesymopt> initial guidesym value for identity orientation=    -19.94253396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43402280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08357877     iterations=     7 aa      2.17581       -0.670613       -0.271292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97042009     iterations=    20 aa      1.43357         1.65715        0.484449E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01456576     iterations=    10 aa      1.26864        0.314902        0.138856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97042009     iterations=    15 aa      2.30908        0.176673       -0.802362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12774577     iterations=    10 aa     0.192360E-01     1.04691        -2.41468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01456576     iterations=     9 aa     -1.55248         1.27366        -1.15289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47782104     iterations=    10 aa      1.56834        -2.12269         1.39830    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43402280     iterations=    17 aa      2.54039         1.53259        -1.58817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05564069     iterations=    16 aa     0.543674        0.694893         1.00086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47782104     iterations=    23 aa      1.80767        -2.01971         1.45204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47782104     iterations=    12 aa     -1.99522       -0.898774       -0.432945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22054565     iterations=    20 aa     0.859682        0.269432        -1.24959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13542792     iterations=    10 aa     0.791814         1.53070       -0.894177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83428761     iterations=     6 aa     -1.12410       -0.590479        0.393868    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43402280     iterations=    20 aa    -0.422397         2.17361       -0.672253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93001435     iterations=     7 aa     -2.99772       -0.667522       -0.161475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03055435     iterations=    11 aa      1.51693       -0.917622        0.870174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13542792     iterations=     7 aa      1.69067       -0.588559         1.73481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95083276     iterations=    11 aa    -0.846731E-01   -0.497106        -1.62701    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49960112     iterations=    25 aa    -0.715896        0.515385        0.247228    
guidesymopt> BEST orientation guidesym value     -21.43402280     for aa     0.9935975356       -0.3187634678        0.8823424167     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9230616     RMS=    0.6721915501E-02
guidesymcheck> mean and sd:         0.3530352777        0.3401569164 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4573253179        1.4573253179       -3.3750240167
      24        1.5515283752        1.5515283752       -3.4053816428
guidesymcheck> suggest replacing atom       24 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45605 E=     -121.9164759519 steps=   61 RMS= 0.67075E-02                               t=     2759.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45606 E=     -120.6951663631 steps=   64 RMS= 0.52561E-02                               t=     2759.5
guidesymcheck> mean and sd:         0.3402445702        0.3103702201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3681080775        2.9196364527       -3.6642682958
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45607 E=    -120.628224977206     steps=   89 RMS= 0.73769E-02 Markov E=    -121.923061601659     t=     2759.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45608 E=    -120.858347658729     steps=   74 RMS= 0.79189E-02 Markov E=    -121.923061601659     t=     2759.6
guidesymopt> initial guidesym value for identity orientation=    -19.81143859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94317530    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31182293     iterations=    13 aa     -2.12174       -0.681065       -0.528662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76537666     iterations=    11 aa    -0.154570       -0.533463        -1.88909    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03353929     iterations=     9 aa     -1.01395         1.88176       -0.340853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74893390     iterations=     7 aa     -1.48451       -0.651009       -0.643194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32216271     iterations=    12 aa      1.20390        -1.84142       -0.306401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86825393     iterations=     7 aa     -1.43031        -1.51470        -1.67948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31182293     iterations=    15 aa     -1.14628        0.997055         2.89752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99983268     iterations=     9 aa      1.31558       -0.948812         2.07436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87360405     iterations=    12 aa     0.578251       -0.689791         1.49027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89955393     iterations=    12 aa     -2.17887       -0.473228         1.67671    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03353929     iterations=    14 aa      2.49147         1.56767        -1.61228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32216271     iterations=    10 aa      2.33335        0.436740        0.970016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62279461     iterations=    11 aa    -0.295697         2.33847        0.984738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32216271     iterations=    15 aa     -2.81549        -1.40537        -1.51338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62279461     iterations=     9 aa     0.362710        -1.12535         1.97649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74893390     iterations=     7 aa     0.648997        -1.75439         1.64438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68095755     iterations=     6 aa    -0.139204       -0.442321       -0.746316    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03353929     iterations=     9 aa     0.609745       -0.825632       -0.266294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32216271     iterations=    16 aa     -1.08246       -0.364167         1.90150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93675272     iterations=    18 aa     -1.44045        -2.37704        -2.35677    
guidesymopt> BEST orientation guidesym value     -21.03353929     for aa     0.6097447771       -0.8256324033       -0.2662942827     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8583477     RMS=    0.7918866524E-02
guidesymcheck> mean and sd:         0.3753281315        0.3070057655 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3020244285        1.3020244285       -3.4530236796
guidesymcheck> mean and sd:         0.3660638785        0.2956028397 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45609 E=    -119.849570370521     steps=  117 RMS= 0.79901E-02 Markov E=    -120.858347658729     t=     2759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45610 E=    -120.134412168407     steps=   93 RMS= 0.74089E-02 Markov E=    -120.858347658729     t=     2759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45611 E=    -120.778517947930     steps=   74 RMS= 0.54312E-02 Markov E=    -120.858347658729     t=     2759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45612 E=    -120.269699186266     steps=  114 RMS= 0.73744E-02 Markov E=    -120.858347658729     t=     2759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45613 E=    -120.229224694462     steps=  105 RMS= 0.61434E-02 Markov E=    -120.858347658729     t=     2759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45614 E=    -120.293720965749     steps=  100 RMS= 0.63497E-02 Markov E=    -120.858347658729     t=     2759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45615 E=    -120.062255847333     steps=  127 RMS= 0.69892E-02 Markov E=    -120.858347658729     t=     2760.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45616 E=    -121.142007918237     steps=   60 RMS= 0.73337E-02 Markov E=    -120.858347658729     t=     2760.1
guidesymopt> initial guidesym value for identity orientation=    -19.80096642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78494137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28219860     iterations=    23 aa     0.166451         1.28721        -2.26072    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78494137     iterations=     9 aa    -0.174292E-01     1.03286         1.42981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99145991     iterations=     7 aa      1.49196       -0.763421         1.50851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28219860     iterations=    15 aa     0.165635         1.28698        -2.25971    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43560968     iterations=    13 aa     0.336503         2.32687        -1.01658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50195181     iterations=    15 aa     -1.12672        -2.32798        -1.22111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78494137     iterations=    30 aa      2.21576        -1.81447         1.44755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96379500     iterations=    13 aa      1.07060        -1.01170         2.86088    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99145991     iterations=    10 aa    -0.446761         1.61217        0.190418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99145991     iterations=     6 aa     -1.06785         1.36180        0.779869    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78494137     iterations=    24 aa     0.885583        0.378150       -0.751241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86649805     iterations=    13 aa     -1.86616        -1.13146        -1.67539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98113254     iterations=    10 aa    -0.361378         3.30489        0.166748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97554466     iterations=    11 aa    -0.937455         2.80407       -0.856852E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11140873     iterations=     9 aa      2.06065         1.10002         1.50078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28219860     iterations=    14 aa    -0.244480         1.11974        -1.66723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78494137     iterations=    10 aa    -0.332562        -2.26497        0.669373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78494137     iterations=    11 aa     0.410614        -2.36912        0.978620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97554466     iterations=    12 aa    -0.671281         2.88497       -0.111092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50195181     iterations=     9 aa     0.589896        -2.20620       -0.582471    
guidesymopt> BEST orientation guidesym value     -21.43560968     for aa     0.3365029394         2.326866341        -1.016575861     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1420079     RMS=    0.7333681548E-02
guidesymcheck> mean and sd:         0.3202141923        0.3013717753 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.2795960145        1.2795960145       -3.7201381234
      43        1.3555883523        1.3555883523       -3.8467780760
guidesymcheck> suggest replacing atom       43 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45617 E=     -121.1437436648 steps=   30 RMS= 0.71124E-02                               t=     2760.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45618 E=     -120.1075587275 steps=   90 RMS= 0.74698E-02                               t=     2760.2
guidesymcheck> mean and sd:         0.3163921702        0.2883201438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3606522975        2.7162406499       -3.6950732815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45619 E=    -120.036898472848     steps=   95 RMS= 0.71141E-02 Markov E=    -121.142007918237     t=     2760.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45620 E=    -118.414116952693     steps=  105 RMS= 0.72673E-02 Markov E=    -121.142007918237     t=     2760.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45621 E=    -120.979829892789     steps=   62 RMS= 0.43405E-02 Markov E=    -121.142007918237     t=     2760.3
guidesymopt> initial guidesym value for identity orientation=    -19.92222286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92442238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60900843     iterations=    12 aa     0.565623        -2.20868       -0.594403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91430246     iterations=     8 aa     -2.47012       -0.251904         1.76350    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92442238     iterations=    15 aa    -0.777397        -2.08069        0.456235    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.45414539     iterations=    15 aa     -1.59324         1.46464        0.548853E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10436120     iterations=     9 aa    -0.924372       -0.159749        -1.92075    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45414539     iterations=    10 aa    -0.427638         2.20171       -0.661854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98198383     iterations=    10 aa     -1.67107         2.12622         1.38845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35069981     iterations=    10 aa     0.754389         1.75400        0.376609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91430246     iterations=    11 aa     0.300070        -1.20217        0.104432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92442238     iterations=    13 aa      1.08624       -0.106690        -1.65233    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98198383     iterations=    17 aa     -1.04149       -0.311199E-01    -1.37068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98198383     iterations=    13 aa    -0.523725E-01     2.34099        0.881212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36839811     iterations=    16 aa    -0.413257         1.03515        -1.22288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95999574     iterations=     8 aa    -0.541214E-01     2.16873         2.09384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36839811     iterations=     9 aa      2.18040        0.216350        0.719629    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45414539     iterations=    15 aa     0.794767       -0.576792        0.299984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35069981     iterations=     7 aa    -0.256682        -1.26850        0.833940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60900843     iterations=    13 aa      1.36196        -1.74868       -0.150644    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.45414539     iterations=     7 aa     0.857677       -0.492646        0.495257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36839811     iterations=    12 aa    -0.345792        -2.42879        -1.30477    
guidesymopt> BEST orientation guidesym value     -21.45414539     for aa     0.7947668148       -0.5767918439        0.2999837806     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9798299     RMS=    0.4340527254E-02
guidesymcheck> mean and sd:         0.3083181922        0.2666669735 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.2097307993        1.2097307993       -3.8368839966
      33        1.2482713678        1.2482713678       -3.5462789876
guidesymcheck> suggest replacing atom       33 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45622 E=     -119.9265801231 steps=   55 RMS= 0.65719E-02                               t=     2760.4
guidesymcheck> suggest replacing atom       43 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45623 E=     -120.0261842757 steps=   93 RMS= 0.73678E-02                               t=     2760.4
guidesymcheck> mean and sd:         0.3272568145        0.3018489662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3031243206        2.5128551199       -3.1728904839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45624 E=    -120.666687101693     steps=  101 RMS= 0.62683E-02 Markov E=    -120.979829892789     t=     2760.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45625 E=    -120.739323840137     steps=  161 RMS= 0.59696E-02 Markov E=    -120.979829892789     t=     2760.6
guidesymopt> initial guidesym value for identity orientation=    -19.94847308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30668665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06926806     iterations=    11 aa    -0.994159E-02    0.466219         2.56620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70783189     iterations=    13 aa     -2.33552       -0.447729E-01   -0.792726    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30668665     iterations=     7 aa     0.621845       -0.731688       -0.959621E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06268784     iterations=     7 aa     -1.00695       -0.152470        -2.61481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17062081     iterations=    16 aa      2.15725        0.622316       -0.578260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33084907     iterations=     8 aa    -0.609317        -1.85123         2.54989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31544765     iterations=    10 aa     -1.37107         2.51087        -1.05268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12568784     iterations=    10 aa     -1.56759        -2.22412        -1.28378    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30668665     iterations=    13 aa     -2.06348        0.829781        0.484683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17062081     iterations=    13 aa      2.36924       -0.522428        -1.07123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44145153     iterations=     8 aa    -0.842975        0.656622         2.83873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06926806     iterations=    12 aa     -1.70834         2.45807       -0.498308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17062081     iterations=    14 aa     0.734871        -1.07697         2.46090    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30668665     iterations=     6 aa    -0.230432        -1.08996        -1.75922    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30668665     iterations=    13 aa      1.78197         2.04198        -1.40406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03539009     iterations=     8 aa     0.774114         1.23042       -0.968584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12568784     iterations=    13 aa      1.51985        -1.66103       -0.656171E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06926806     iterations=     8 aa     0.337012       -0.189832        -1.59260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33084907     iterations=    11 aa      1.80356       -0.377752        0.216084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70783189     iterations=    15 aa      1.05906       -0.592375        -2.30743    
guidesymopt> BEST orientation guidesym value     -21.30668665     for aa     0.6218447593       -0.7316880917       -0.9596210574E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7393238     RMS=    0.5969645919E-02
guidesymcheck> mean and sd:         0.3714612570        0.3760124329 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5298335322        1.5298335322       -2.7375939893
       2        1.5664508169        1.5664508169       -3.8539538618
guidesymcheck> suggest replacing atom        2 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45626 E=     -119.0745812465 steps=   49 RMS= 0.58665E-02                               t=     2760.6
guidesymcheck> suggest replacing atom       22 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45627 E=     -120.7356312692 steps=   65 RMS= 0.63437E-02                               t=     2760.7
guidesymcheck> mean and sd:         0.3809719261        0.4047638419 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.6127702899        2.5343382425       -3.7561452254
      48        1.6192264517        1.7965399578       -3.4525971340
guidesymcheck> suggest replacing atom       48 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45628 E=     -120.1515561087 steps=  105 RMS= 0.59772E-02                               t=     2760.7
guidesymcheck> suggest replacing atom       43 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45629 E=     -118.8695062493 steps=   69 RMS= 0.65205E-02                               t=     2760.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45630 E=    -119.378020032924     steps=   78 RMS= 0.64127E-02 Markov E=    -120.739323840137     t=     2760.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45631 E=    -119.670121235505     steps=   92 RMS= 0.72973E-02 Markov E=    -120.739323840137     t=     2760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45632 E=    -119.767835233919     steps=   74 RMS= 0.79508E-02 Markov E=    -120.739323840137     t=     2760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45633 E=    -120.624738073766     steps=   80 RMS= 0.71986E-02 Markov E=    -120.739323840137     t=     2761.0
guidesymopt> initial guidesym value for identity orientation=    -19.91406473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40513786    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.40513786     iterations=    22 aa    -0.170697        -1.09548        -1.70223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36822500     iterations=     9 aa     -1.31208         1.24070        0.392045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17715464     iterations=     9 aa    -0.482225E-01    -1.20729       -0.402788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10834885     iterations=     6 aa     0.689395       -0.982624E-01    -2.47268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25328625     iterations=    10 aa      2.81985       -0.592025        0.244484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10816258     iterations=     9 aa     0.407444        -2.30969       -0.664382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03826977     iterations=     7 aa    -0.446406        0.991714         1.33521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21266220     iterations=     7 aa     0.738653        -1.34694        -1.79591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10816258     iterations=    12 aa     -1.01715       -0.460612         2.17454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33975409     iterations=     7 aa     -1.15997        -1.32714         1.49486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86721438     iterations=    17 aa     0.518398E-01    -1.05130         1.45640    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.40513786     iterations=    11 aa     0.560478E-01    -1.04690        -1.32888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23266193     iterations=     7 aa      2.15045        0.784175         1.64812    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.40513786     iterations=    14 aa      1.10450        0.678341         2.41147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86721438     iterations=    20 aa    -0.877780       -0.421450       -0.697039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05865950     iterations=     6 aa      1.60800       -0.789955E-01    -1.97781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56480881     iterations=    18 aa      1.17695        -2.35046         1.26952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10816258     iterations=    10 aa      1.48618         2.65755         1.40314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86721438     iterations=     9 aa     -1.03357         1.07304        -2.88443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10663852     iterations=    22 aa     -1.52525       -0.399327        -1.91748    
guidesymopt> BEST orientation guidesym value     -21.40513786     for aa      1.070557932        0.2061114474E-01     1.482597245     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6247381     RMS=    0.7198552798E-02
guidesymcheck> mean and sd:         0.3676807216        0.3852499474 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.5773396937        1.5773396937       -3.8908931018
      22        1.7102554243        1.7102554243       -2.9667277186
guidesymcheck> suggest replacing atom       22 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45634 E=     -120.7254477184 steps=   96 RMS= 0.78630E-02                               t=     2761.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45635 E=     -119.9594853418 steps=   75 RMS= 0.75737E-02                               t=     2761.1
guidesymcheck> mean and sd:         0.3586116746        0.3619755252 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.6247381     to     -120.7254477    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45636 E=    -119.754587139095     steps=   60 RMS= 0.67282E-02 Markov E=    -120.725447718429     t=     2761.1
guidesymopt> initial guidesym value for identity orientation=    -20.17950958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79090721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63215194     iterations=    15 aa     -1.26835        0.435022        0.325840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20054762     iterations=    11 aa    -0.997131       -0.842927E-01     1.57238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36960093     iterations=     9 aa      1.31327        -1.10811        0.853029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03712131     iterations=     5 aa     -1.10683        0.502617        -2.23146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36026807     iterations=    14 aa     -2.77397        -1.56490       -0.424498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35308121     iterations=    14 aa    -0.198476         1.85162        0.436600    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.79090721     iterations=    17 aa    -0.129676         2.29775       -0.778737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03712131     iterations=    15 aa    -0.506985       -0.809920        0.380305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87237765     iterations=    27 aa      1.04937       -0.369539        -2.01485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31093254     iterations=     7 aa    -0.178704E-01     1.83249         2.44859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31607588     iterations=    11 aa     0.266642        -1.85913       -0.103785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20054762     iterations=    12 aa     0.691146        -2.20056       -0.530075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03712131     iterations=    14 aa     -1.62604         2.12662         1.35934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36960093     iterations=     4 aa     -1.81457        -1.06520        -1.90108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87237765     iterations=    12 aa    -0.501780         1.06930         2.27820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49582413     iterations=    21 aa     0.916259        -1.69098        -1.25122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87237765     iterations=    12 aa      1.03656       -0.618715        -2.36393    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.79090721     iterations=    12 aa     -1.97128        -2.00307         1.45603    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62115397     iterations=    15 aa      2.55737        0.246827       -0.611754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31737883     iterations=     9 aa     -1.77564       -0.987611        -1.52478    
guidesymopt> BEST orientation guidesym value     -21.79090721     for aa     0.2416470793       -0.9687129981       -0.9627581243     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7254477     RMS=    0.6728167567E-02
guidesymcheck> mean and sd:         0.3136249971        0.3073535133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3025748099        1.3025748099       -3.4396854283
guidesymcheck> mean and sd:         0.3223782994        0.3246083880 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3358391312        1.4531557890       -3.3945734544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45637 E=    -119.265402715580     steps=  108 RMS= 0.75188E-02 Markov E=    -120.725447718429     t=     2761.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45638 E=    -120.450746028451     steps=   82 RMS= 0.76232E-02 Markov E=    -120.725447718429     t=     2761.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45639 E=    -119.845641804405     steps=   87 RMS= 0.66811E-02 Markov E=    -120.725447718429     t=     2761.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45640 E=    -120.144054568748     steps=  126 RMS= 0.61330E-02 Markov E=    -120.725447718429     t=     2761.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45641 E=    -120.726154870775     steps=  102 RMS= 0.58120E-02 Markov E=    -120.725447718429     t=     2761.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45642 E=    -120.918384740906     steps=   70 RMS= 0.72734E-02 Markov E=    -120.726154870775     t=     2761.5
guidesymopt> initial guidesym value for identity orientation=    -20.19737502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.95049874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03377260     iterations=     9 aa      1.52402        -2.67050        -1.54481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40854776     iterations=    12 aa     -3.09175        0.131238        0.309950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03377260     iterations=     8 aa    -0.952069         2.27581         1.17932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26624690     iterations=    10 aa      1.59966        0.164923         2.49692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39922445     iterations=    12 aa    -0.868588        -1.62359       -0.796811    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13113134     iterations=     9 aa    -0.293921        0.100423       -0.202251E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.95049874     iterations=    17 aa     -1.96031       -0.526501        -3.46272    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.95049874     iterations=    13 aa     -1.31224         1.75617       -0.130800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21909518     iterations=    13 aa      2.17101         2.33138        0.271580E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39316758     iterations=    11 aa    -0.475582       -0.899710         2.67388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03377260     iterations=    17 aa    -0.754794       -0.622404       -0.281631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13121198     iterations=    14 aa     -1.72818        -2.16427        -1.35561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74989801     iterations=    15 aa     0.694356        0.574605       -0.815936E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47103913     iterations=    11 aa     0.632958         1.51054        0.553977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74989801     iterations=    11 aa    -0.386504         1.06546         2.16990    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.95049874     iterations=    18 aa     0.667888E-01     2.33062       -0.851074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13121198     iterations=    17 aa      1.90486         2.07767         1.38266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17711416     iterations=     6 aa      2.08644        0.939767         1.81273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31479434     iterations=    15 aa     -1.41144        0.774377         1.25406    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.95049874     iterations=    14 aa     -2.30871        0.169485        0.804913    
guidesymopt> BEST orientation guidesym value     -21.95049874     for aa     -1.312237434         1.756170898       -0.1307998198     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9183847     RMS=    0.7273379729E-02
guidesymcheck> mean and sd:         0.2929437501        0.3033986078 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.2778738633        1.2778738633       -3.8594600875
      42        1.3994526735        1.3994526735       -3.5928663472
guidesymcheck> suggest replacing atom       42 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45643 E=     -120.9190887548 steps=   22 RMS= 0.67124E-02                               t=     2761.5
guidesymcheck> suggest replacing atom       43 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45644 E=     -120.9198560225 steps=   74 RMS= 0.59663E-02                               t=     2761.6
guidesymcheck> mean and sd:         0.2973350659        0.3102212240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3968494531        1.4593590211       -3.9078283949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45645 E=    -120.036277532135     steps=  121 RMS= 0.74248E-02 Markov E=    -120.918384740906     t=     2761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45646 E=    -120.429526689597     steps=   96 RMS= 0.71942E-02 Markov E=    -120.918384740906     t=     2761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45647 E=    -120.918678632629     steps=   51 RMS= 0.65565E-02 Markov E=    -120.918384740906     t=     2761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45648 E=    -121.074154551224     steps=   79 RMS= 0.71925E-02 Markov E=    -120.918678632629     t=     2761.8
guidesymopt> initial guidesym value for identity orientation=    -20.17631338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.83954861    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.83954861     iterations=    14 aa     0.178600       -0.980741        -1.07748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11441963     iterations=    11 aa     0.569043        0.871609        -1.10686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45199892     iterations=    27 aa    -0.233083        -1.03467         2.42518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40100693     iterations=     8 aa    -0.242937         1.40797        0.160908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87541399     iterations=    12 aa     0.570747        0.745802        0.205053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19731316     iterations=     9 aa     -1.01091         1.08246        -2.88781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26797641     iterations=     8 aa    -0.359018        -1.82594         2.26569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22388610     iterations=     7 aa     0.517846E-01    0.613297E-01   -0.911669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51284056     iterations=    12 aa    -0.524337        -1.34378       -0.939911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30736713     iterations=    12 aa     0.835236         1.15111       -0.720768    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.83954861     iterations=    15 aa     0.349068E-02    -1.03565        -1.39924    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.83954861     iterations=    15 aa    -0.650277E-01     2.32060       -0.796902    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.83954861     iterations=    12 aa      1.05486        0.886401         2.69163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87541399     iterations=    28 aa    -0.579257E-01     1.04169         1.50600    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19731316     iterations=    11 aa     0.736979        -1.05796         2.46744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87541399     iterations=    14 aa     0.302330        -2.36813        0.939967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30736713     iterations=     8 aa      1.40867        0.687329        -1.50759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11873663     iterations=    10 aa      2.74384        0.643390       -0.717529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19731316     iterations=    14 aa    -0.957599       -0.258652        -1.00564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42384000     iterations=     9 aa     -1.23308         1.00940        -1.37511    
guidesymopt> BEST orientation guidesym value     -21.83954861     for aa     0.3490675969E-02    -1.035652135        -1.399240708     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0741546     RMS=    0.7192489887E-02
guidesymcheck> mean and sd:         0.3193558849        0.3416385516 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.4993655048        1.4993655048       -3.8678190559
      43        1.5973310771        1.5973310771       -3.8487789635
guidesymcheck> suggest replacing atom       43 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45649 E=     -121.0600687065 steps=  144 RMS= 0.65592E-02                               t=     2761.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45650 E=     -121.0746389049 steps=   36 RMS= 0.46892E-02                               t=     2761.9
guidesymcheck> mean and sd:         0.3231103140        0.3384740467 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3941032930        2.8934687978       -3.8706813337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45651 E=    -119.686817742702     steps=  181 RMS= 0.78979E-02 Markov E=    -121.074154551224     t=     2762.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45652 E=    -121.073864342674     steps=   71 RMS= 0.62690E-02 Markov E=    -121.074154551224     t=     2762.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45653 E=    -119.666062023969     steps=   72 RMS= 0.60159E-02 Markov E=    -121.073864342674     t=     2762.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45654 E=    -119.627495027507     steps=  127 RMS= 0.54249E-02 Markov E=    -121.073864342674     t=     2762.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45655 E=    -121.370001461898     steps=  103 RMS= 0.64997E-02 Markov E=    -121.073864342674     t=     2762.2
guidesymopt> initial guidesym value for identity orientation=    -19.62996633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61850006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46207182     iterations=    15 aa     -2.36441        0.119744       -0.871900    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61850006     iterations=    14 aa     -1.76169         1.31947        0.177789    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89422926     iterations=     7 aa    -0.309499        -1.69465        0.962771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71530243     iterations=     9 aa     -1.09635        0.427156        -2.11326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15606943     iterations=    10 aa     -1.05068         2.79805         1.15894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36499916     iterations=     9 aa     -1.16041        -2.29370        -1.30741    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.61850006     iterations=    11 aa     0.355850       -0.901836       -0.726493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79901866     iterations=    13 aa     -1.37115         2.60183       -0.174777E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26801080     iterations=    10 aa    -0.762435        0.307790        0.377634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71530243     iterations=     7 aa     -1.87717         2.02679         1.41031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46207182     iterations=     9 aa    -0.526973        -2.22200        0.612477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71530243     iterations=    11 aa      2.35834       -0.800740        -1.14457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83840216     iterations=     6 aa    -0.310988        0.277616        -2.41485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84257539     iterations=     7 aa    -0.611009         1.32755       -0.153170    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61850006     iterations=    12 aa     -1.17994         1.86251       -0.229497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79590881     iterations=    10 aa      2.27251        0.398899         2.07688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46207182     iterations=     9 aa    -0.374870        -2.27197        0.683734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26801080     iterations=    12 aa    -0.735827E-01    0.931597        -1.70208    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.61850006     iterations=    19 aa     0.806107         1.57845         3.27667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79901866     iterations=    20 aa    -0.365715         2.93302       -0.121450    
guidesymopt> BEST orientation guidesym value     -21.61850006     for aa     0.2596402432       -0.9497400334       -0.9266102031     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3700015     RMS=    0.6499700864E-02
guidesymcheck> mean and sd:         0.3150723404        0.3029264219 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3219053751        0.3361250171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4416574178        1.6585565331       -3.5913994953
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45656 E=    -121.369368955819     steps=   58 RMS= 0.72142E-02 Markov E=    -121.370001461898     t=     2762.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45657 E=    -121.141252393492     steps=  113 RMS= 0.53561E-02 Markov E=    -121.369368955819     t=     2762.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45658 E=    -121.198263367013     steps=   98 RMS= 0.65724E-02 Markov E=    -121.369368955819     t=     2762.4
guidesymopt> initial guidesym value for identity orientation=    -19.70917100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63572424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80626053     iterations=    13 aa     -1.37847       -0.296336        -1.98870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48007681     iterations=    18 aa      1.02793       -0.860447E-01    -1.52585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.52078879     iterations=     5 aa     0.587135        0.282988        -2.19871    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.63572424     iterations=    16 aa     -1.53001       -0.799959        -3.20880    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.63572424     iterations=    12 aa     -2.04117        -1.87835         1.43264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15272197     iterations=    12 aa     0.317689         1.02913        -2.37041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48007681     iterations=    12 aa     -1.41059        -1.71619        0.152120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87162436     iterations=     9 aa    -0.907609       -0.844867         1.67111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48007681     iterations=    24 aa    -0.922364        -2.05657        0.441647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32997828     iterations=    13 aa    -0.845460        0.579581        0.281655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86141892     iterations=    10 aa     -2.70375         1.37920       -0.366309E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90169639     iterations=    18 aa     -2.68044       -0.567778       -0.341318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32997828     iterations=    14 aa     -1.16442       -0.345535         1.87419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85699175     iterations=    10 aa     -1.44315        -1.50711         1.75609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84704307     iterations=    10 aa    -0.446180        -1.95698       -0.612458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32997828     iterations=    17 aa     -1.14133       -0.120089         1.55298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02714381     iterations=    16 aa     -2.22568       -0.450594        -2.06402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10385587     iterations=     6 aa    -0.401374        0.987845        -2.69301    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.63572424     iterations=     9 aa     0.185337       -0.988333        -1.06648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69509106     iterations=    11 aa    -0.721805       -0.601407       -0.164613    
guidesymopt> BEST orientation guidesym value     -21.63572424     for aa     -1.530005012       -0.7999589250        -3.208798950     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1982634     RMS=    0.6572414991E-02
guidesymcheck> mean and sd:         0.3369725797        0.4322932300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.6519697882        2.6519697882       -3.1085354609
guidesymcheck> mean and sd:         0.3286678603        0.4208005351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.4832919528        5.1352617411       -3.1085354609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45659 E=    -121.369253619034     steps=   55 RMS= 0.70713E-02 Markov E=    -121.198263367013     t=     2762.5
guidesymopt> initial guidesym value for identity orientation=    -19.60208189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17514100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84153005     iterations=     9 aa    -0.625954        -1.74846        -1.25442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28098709     iterations=     9 aa     0.350806E-02    -2.30829       -0.900713    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67443411     iterations=     7 aa    -0.690124       -0.647495       -0.309518E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27591083     iterations=     9 aa    -0.296357         2.05191        0.956883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17514100     iterations=    14 aa      2.42141       -0.224359E-01   -0.248520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86324782     iterations=    15 aa     0.498014        0.655651E-01    -1.16575    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44204162     iterations=    14 aa      1.05756        0.549561E-02     1.48378    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.44204162     iterations=    21 aa     0.371827         2.35733       -0.981940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74861203     iterations=     9 aa      1.17695        -1.52283        -1.19638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87989405     iterations=    20 aa    -0.262836         1.43790        0.118744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87989405     iterations=    17 aa      1.23280         1.11127        -1.50242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87989405     iterations=    16 aa    -0.636244        -1.61276       -0.722080    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44204162     iterations=    16 aa      1.10971        0.365982         2.04096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44204162     iterations=     7 aa     0.487331       -0.828396       -0.432804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61038948     iterations=    10 aa     -1.24654        -1.00770       -0.528689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82837657     iterations=    11 aa     0.808670E-01    0.338693         2.50090    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.44204162     iterations=    17 aa    -0.965121         1.98928       -0.353098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75123464     iterations=     8 aa    -0.452745E-02     2.01686        0.250904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58789900     iterations=     9 aa    -0.374112         1.56997        0.855101    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44204162     iterations=     9 aa      1.10887        0.544050         2.27906    
guidesymopt> BEST orientation guidesym value     -21.44204162     for aa      1.108865592        0.5440498348         2.279060972     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3692536     RMS=    0.7071335604E-02
guidesymcheck> mean and sd:         0.3556089616        0.4385764765 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.8710793731        2.8710793731       -3.2560239617
guidesymcheck> mean and sd:         0.3534989355        0.4291513916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.5590199381        5.4300993112       -3.2560239617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45660 E=    -120.189821084138     steps=  100 RMS= 0.79079E-02 Markov E=    -121.369253619034     t=     2762.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45661 E=    -120.246747073863     steps=  124 RMS= 0.68578E-02 Markov E=    -121.369253619034     t=     2762.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45662 E=    -121.425558422909     steps=   79 RMS= 0.68763E-02 Markov E=    -121.369253619034     t=     2762.7
guidesymopt> initial guidesym value for identity orientation=    -19.70702435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22388487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84705629     iterations=    10 aa     -1.56568        -1.45057        0.496767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36751334     iterations=    17 aa     0.340166         1.12082        -2.01179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85687347     iterations=     7 aa      1.39548         1.21166        -2.11827    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49309420     iterations=    12 aa     -1.60625         1.48543        0.680784E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05058274     iterations=    14 aa    -0.347376        -1.67170         1.86536    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.49309420     iterations=    11 aa     0.612872       -0.732759       -0.124984    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49309420     iterations=    16 aa     0.953642       -0.285287        0.949409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31548823     iterations=    15 aa     0.314387        0.914799        0.849302    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.49309420     iterations=    12 aa      1.02758         1.05216         2.84217    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.49309420     iterations=    12 aa    -0.854521        -1.04711        -2.59385    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.49309420     iterations=    17 aa     -2.33310       -0.983664         1.22310    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.49309420     iterations=    13 aa     -2.33730       -0.173208E-02    0.873250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85690773     iterations=    19 aa     0.154350        0.282462         1.97627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66717901     iterations=    10 aa     0.745531        -1.66043        0.879693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93176173     iterations=     9 aa     -1.56048        0.106346       -0.175158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49309420     iterations=    16 aa     -1.95036         1.03869        0.356432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98489798     iterations=     7 aa     0.336459       -0.908794        -3.03261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98489798     iterations=    10 aa     -2.40555         1.10742       -0.611669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31548823     iterations=    11 aa     0.889997        0.357854       -0.735613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98489798     iterations=    10 aa     0.450632       -0.744009        -2.68442    
guidesymopt> BEST orientation guidesym value     -21.49309420     for aa    -0.8545214191        -1.047114098        -2.593848016     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.4255584     RMS=    0.6876311891E-02
guidesymcheck> mean and sd:         0.3445111733        0.4187854183 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.4984386689        2.4984386689       -3.1678394960
guidesymcheck> mean and sd:         0.3491839434        0.4348656146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.5109188584        5.0093575274       -3.1678394960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45663 E=    -121.475300493396     steps=   95 RMS= 0.66104E-02 Markov E=    -121.425558422909     t=     2762.8
guidesymopt> initial guidesym value for identity orientation=    -19.75818905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44798071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16744556     iterations=     8 aa      1.42676        -1.01099         2.51664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14806452     iterations=    11 aa    -0.449770        -2.24604        0.651683    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44798071     iterations=    12 aa     0.842725       -0.470952        0.547230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67321444     iterations=    11 aa    -0.466690E-01    -1.72246        0.218332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80560601     iterations=    11 aa    -0.192072         1.44599        -1.94352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16744556     iterations=    28 aa    -0.842214         1.98587         1.23555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14806452     iterations=    19 aa     0.362201        0.886674        0.759190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77321518     iterations=    10 aa     -1.77667        0.205041        -1.30724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16744556     iterations=    13 aa     -1.04564       -0.679137       -0.741064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90806512     iterations=    33 aa    -0.125367         2.56082        -3.60179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14806452     iterations=    10 aa     -2.37443        0.273835       -0.932989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67321444     iterations=    10 aa      1.94644       -0.127528        -2.24823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85094140     iterations=    15 aa     -1.16944        0.849478        0.734286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87579012     iterations=     9 aa     0.587187        0.974969         1.24817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18525437     iterations=     9 aa    -0.477522        0.771166        -1.00570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18525437     iterations=     9 aa      1.13299         2.68368         1.34261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71802361     iterations=    13 aa    -0.383208E-01   -0.224989         1.74988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18525437     iterations=    10 aa    -0.814673        0.300294        0.234111    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44798071     iterations=     9 aa     -1.45782        -2.70611         1.50844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95905325     iterations=     8 aa     -1.81376        -1.96894        0.168876    
guidesymopt> BEST orientation guidesym value     -21.44798071     for aa     0.7161600522E-01    -1.025300991        -1.276155774     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4753005     RMS=    0.6610389095E-02
guidesymcheck> mean and sd:         0.3487725815        0.4262385775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.5594308201        2.5594308201       -3.0972336175
guidesymcheck> mean and sd:         0.3538385764        0.4371932201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.5594308201        5.1188616402       -3.0972336175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45664 E=    -121.412851695377     steps=   95 RMS= 0.75277E-02 Markov E=    -121.475300493396     t=     2762.9
guidesymopt> initial guidesym value for identity orientation=    -19.47176763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11639825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68283099     iterations=    10 aa     -2.35390       -0.778105        -1.80927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56514578     iterations=    13 aa      1.02620       -0.705037         1.26625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18354848     iterations=     9 aa      1.06100       -0.786235        -2.53618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69928039     iterations=     8 aa     0.942919         1.25910        0.299031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54802688     iterations=    10 aa     0.292076        0.267327         1.85428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.39224613     iterations=    13 aa    -0.867444         2.57220       -0.283345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72300485     iterations=    13 aa      1.75776       -0.989061         1.25271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11811112     iterations=    12 aa      1.09741         1.62732       -0.636310E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11639825     iterations=    11 aa      1.03983        0.918422         2.69035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39898064     iterations=    15 aa     -1.01163       -0.216564        -1.03753    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11639825     iterations=     8 aa     -2.24777        -1.30997         1.29373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72300485     iterations=     8 aa     0.256556         1.32428       -0.562035    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11639825     iterations=    21 aa      1.09794        0.355228         1.99418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.39224613     iterations=     9 aa    -0.361648       -0.533711        -2.69732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18354848     iterations=    12 aa     -2.03831       -0.884279       -0.407686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13003802     iterations=    10 aa    -0.432970        0.736399       -0.835339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46792752     iterations=     7 aa    -0.441349        0.427319         2.11604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11811112     iterations=    10 aa      2.29525       -0.515735        -1.49222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12733811     iterations=     8 aa    -0.332442         2.05966        -1.46894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18354848     iterations=    11 aa     -1.17357        -1.86585        0.263972    
guidesymopt> BEST orientation guidesym value     -21.11639825     for aa     0.2367590701       -0.9680625890        -1.009039381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4128517     RMS=    0.7527669771E-02
guidesymcheck> mean and sd:         0.3426099445        0.3550612530 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.4419912540        1.4419912540       -3.6937825944
      13        1.8326816818        1.8326816818       -3.2824936468
guidesymcheck> suggest replacing atom       13 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45665 E=     -120.9808173442 steps=   95 RMS= 0.70695E-02                               t=     2762.9
guidesymcheck> suggest replacing atom        3 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45666 E=     -120.8268387281 steps=  142 RMS= 0.70530E-02                               t=     2763.0
guidesymcheck> mean and sd:         0.3356914132        0.3339642669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4352733753        1.7902004905       -3.4743456463
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45667 E=    -120.182165462198     steps=   93 RMS= 0.67444E-02 Markov E=    -121.412851695377     t=     2763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45668 E=    -121.248345570180     steps=   82 RMS= 0.79388E-02 Markov E=    -121.412851695377     t=     2763.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45669 E=    -119.649180062713     steps=   66 RMS= 0.64941E-02 Markov E=    -121.412851695377     t=     2763.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45670 E=    -120.499029063684     steps=  113 RMS= 0.66834E-02 Markov E=    -121.412851695377     t=     2763.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45671 E=    -119.802686582562     steps=   64 RMS= 0.50700E-02 Markov E=    -121.412851695377     t=     2763.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45672 E=    -120.924249556500     steps=   70 RMS= 0.75545E-02 Markov E=    -121.412851695377     t=     2763.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45673 E=    -121.437126354065     steps=   95 RMS= 0.50745E-02 Markov E=    -121.412851695377     t=     2763.3
guidesymopt> initial guidesym value for identity orientation=    -19.51840124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.70290539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.38037145     iterations=     8 aa      1.55502       -0.632772E-01    -1.80915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.49050811     iterations=     7 aa     0.894559        -2.72716       -0.172976    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41048191     iterations=    14 aa    -0.158753        -1.03404         1.15146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.48498813     iterations=     7 aa     -1.34736         1.19703        0.983768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18518092     iterations=    11 aa     -2.25481       -0.320070       -0.682296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09818819     iterations=    13 aa     -1.46352        0.888683        -2.66582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57494766     iterations=     6 aa      1.53698       -0.746224        0.959159E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14106120     iterations=    15 aa     -1.82472        -2.22884         1.47793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46920288     iterations=     7 aa      1.27435        -1.33627       -0.306989E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41048191     iterations=     8 aa      1.96642        0.951698       -0.387452    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14106120     iterations=     7 aa     0.937084       -0.308687        0.870500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.48604072     iterations=    10 aa     0.988107         2.08479         1.12803    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14106120     iterations=     9 aa      1.10500        0.429939         2.10876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.34052624     iterations=     9 aa     -1.99033         2.13900        0.490680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76124793     iterations=    14 aa      1.65772       -0.711408       -0.877502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41048191     iterations=     8 aa     0.199873        -1.12034         1.74037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54554085     iterations=    17 aa     -1.32728         1.41521         1.33220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49050811     iterations=     8 aa      1.50529        -2.42409       -0.765624E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14106120     iterations=    15 aa     -2.34000       -0.461190E-01    0.874970    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14106120     iterations=    10 aa    -0.176315E-01     2.32617       -0.837526    
guidesymopt> BEST orientation guidesym value     -21.14106120     for aa    -0.1763151296E-01     2.326170679       -0.8375259703     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4371264     RMS=    0.5074492810E-02
guidesymcheck> mean and sd:         0.3355247163        0.3348670527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4274136703        1.4274136703       -3.5458270615
guidesymcheck> mean and sd:         0.3446578217        0.3652918071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8845888099        2.3560961674       -3.2833575932
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45674 E=    -121.318254911586     steps=   96 RMS= 0.76732E-02 Markov E=    -121.437126354065     t=     2763.4
guidesymopt> initial guidesym value for identity orientation=    -19.40129093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97235952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.49638799     iterations=    11 aa     0.811167E-01    -1.73869        0.350118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29354950     iterations=    11 aa     -1.49455         2.64074        -1.48759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96113005     iterations=    14 aa      1.08834       -0.794352       -0.532861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.54840168     iterations=    10 aa     0.164299        -3.22580       -0.107888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96113005     iterations=    11 aa     -1.82595       -0.495540        0.812468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96113005     iterations=    11 aa     0.227053        -1.58129        -1.83055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.54821065     iterations=    11 aa    -0.184437E-02   -0.310637        0.705215    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97235952     iterations=     7 aa    -0.505891         2.20311       -0.637690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.45746572     iterations=     8 aa     0.122492       -0.948152         2.52265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96887930     iterations=     7 aa     -1.03834       -0.657037       -0.807953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59838227     iterations=    22 aa    -0.901092        -1.24064         3.00874    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97235952     iterations=    17 aa     0.254357       -0.969465        -1.00141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54840168     iterations=    14 aa      1.22787        -2.95572       -0.149265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56421808     iterations=    12 aa    -0.806773       -0.274764        0.618388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96113005     iterations=     9 aa      1.35567        0.190510        0.769480    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97235952     iterations=    11 aa     -2.12659        0.680959        0.513746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96113005     iterations=     6 aa    -0.891489         1.74391        -1.08054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54821065     iterations=    10 aa    -0.438069        0.135904        -2.98695    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59838227     iterations=    12 aa     0.547228         1.09201        -2.31292    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97235952     iterations=    17 aa     0.820346       -0.505662        0.400776    
guidesymopt> BEST orientation guidesym value     -20.97235952     for aa    -0.5058905096         2.203109637       -0.6376904759     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3182549     RMS=    0.7673169002E-02
guidesymcheck> mean and sd:         0.3714045830        0.3464047897 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3728887765        0.3586786950 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5168760854        2.1161934305       -3.3141429669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45675 E=    -121.420499213433     steps=   71 RMS= 0.58665E-02 Markov E=    -121.318254911586     t=     2763.5
guidesymopt> initial guidesym value for identity orientation=    -19.68305341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22941439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75095787     iterations=    22 aa      2.13200        0.371595         1.67760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11347039     iterations=    11 aa    -0.799863         1.78811        -1.19074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75677910     iterations=    16 aa      2.49172        0.616151         2.04070    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22941439     iterations=    10 aa     -2.06254        -1.81967         1.41196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30122048     iterations=    12 aa     0.828051        0.477800       -0.507092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73699245     iterations=     9 aa     0.476737         3.01961       -0.129307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30122048     iterations=    12 aa     0.334505        -2.36644        0.966712    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22941439     iterations=    14 aa     -2.26870        0.312985        0.718401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30122048     iterations=    11 aa     -2.36864        0.205511       -0.939729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83051366     iterations=     5 aa     0.427327        -1.79190         1.56826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84382424     iterations=     7 aa     0.213186         2.13486         1.74459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11347039     iterations=    16 aa      1.38077        0.131859        0.655631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64608948     iterations=    15 aa      1.62733         1.04969         1.53140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63265683     iterations=    10 aa     -2.00067       -0.366085        -2.36296    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22941439     iterations=    13 aa    -0.787534         2.08748       -0.464253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36751377     iterations=    14 aa    -0.785241       -0.597578       -0.259987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30122048     iterations=    18 aa     -1.86896        -1.17805       -0.263295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11347039     iterations=    10 aa     -1.67629        0.615387       -0.809061E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11347039     iterations=    20 aa      1.31308        0.688181         1.29155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75095787     iterations=    12 aa    -0.529214         1.26607       -0.165542    
guidesymopt> BEST orientation guidesym value     -21.22941439     for aa     -2.062535891        -1.819668806         1.411962518     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4204992     RMS=    0.5866491863E-02
guidesymcheck> mean and sd:         0.3428716645        0.3312222293 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3486459030        0.3539737155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4429424595        1.8678412542       -3.3311159638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45676 E=    -120.567258362015     steps=   95 RMS= 0.57923E-02 Markov E=    -121.420499213433     t=     2763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45677 E=    -120.872486807876     steps=   65 RMS= 0.68534E-02 Markov E=    -121.420499213433     t=     2763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45678 E=    -120.453000666648     steps=  137 RMS= 0.64906E-02 Markov E=    -121.420499213433     t=     2763.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45679 E=    -121.158328295255     steps=   82 RMS= 0.65128E-02 Markov E=    -121.420499213433     t=     2763.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45680 E=    -121.208620992963     steps=   87 RMS= 0.74091E-02 Markov E=    -121.420499213433     t=     2763.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45681 E=    -120.370033580124     steps=   71 RMS= 0.62477E-02 Markov E=    -121.420499213433     t=     2763.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45682 E=    -120.495834868472     steps=  148 RMS= 0.79082E-02 Markov E=    -121.420499213433     t=     2763.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45683 E=    -121.096573769937     steps=   71 RMS= 0.66546E-02 Markov E=    -121.420499213433     t=     2764.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45684 E=    -120.634055417079     steps=   72 RMS= 0.51927E-02 Markov E=    -121.420499213433     t=     2764.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45685 E=    -121.430855034070     steps=   66 RMS= 0.76676E-02 Markov E=    -121.420499213433     t=     2764.0
guidesymopt> initial guidesym value for identity orientation=    -19.64522604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26289307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24706670     iterations=    11 aa      1.95813        -2.17565        -1.86127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37317641     iterations=    12 aa     -2.32633       -0.314562E-01   -0.864285    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26289307     iterations=    22 aa      1.00544       -0.151322         1.18332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70915595     iterations=     9 aa    -0.307800       -0.169552         2.63546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37317641     iterations=    17 aa    -0.119939         1.07822         1.59727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61476248     iterations=     8 aa      2.17295        0.605142        -1.96302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.51602410     iterations=    15 aa    -0.856688        -2.08117       -0.834364    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93370005     iterations=    14 aa      1.44736         1.01457        0.620090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41047048     iterations=    21 aa    -0.931495       -0.381984       -0.738067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37317641     iterations=     8 aa      1.88257        -1.99732         1.42794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66863289     iterations=     8 aa     -1.66381        -1.25905        0.478945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93370005     iterations=     9 aa     0.973499E-01    -1.91353         2.22013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41047048     iterations=    16 aa      2.33564       -0.254479       -0.983741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87558875     iterations=    15 aa     -1.73538        0.842119        -1.78576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24706670     iterations=    10 aa      1.19287        -1.05140         2.35024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37317641     iterations=    13 aa     -2.11509       -0.717516       -0.537684    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26289307     iterations=    15 aa     0.961404       -0.258280        0.976977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24706670     iterations=    16 aa     -1.49017        0.557705        -2.35238    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26289307     iterations=    13 aa     -1.05561         1.93795       -0.313286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35684553     iterations=    21 aa      2.31098         1.00276         1.19654    
guidesymopt> BEST orientation guidesym value     -21.26289307     for aa      1.005439316       -0.1513215163         1.183323199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4308550     RMS=    0.7667553824E-02
guidesymcheck> mean and sd:         0.3308264521        0.3296074011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3523984852        1.3523984852       -3.7431484028
guidesymcheck> mean and sd:         0.3174446002        0.3058927719 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.2455188322        1.2703471812       -2.9001823345
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45686 E=    -120.220211047032     steps=   82 RMS= 0.74323E-02 Markov E=    -121.430855034070     t=     2764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45687 E=    -120.837426872409     steps=   85 RMS= 0.73665E-02 Markov E=    -121.430855034070     t=     2764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45688 E=    -120.904133045314     steps=  139 RMS= 0.78398E-02 Markov E=    -121.430855034070     t=     2764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45689 E=    -119.949314114947     steps=   87 RMS= 0.57728E-02 Markov E=    -121.430855034070     t=     2764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45690 E=    -120.329613075119     steps=  105 RMS= 0.71179E-02 Markov E=    -121.430855034070     t=     2764.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45691 E=    -121.245341186710     steps=   86 RMS= 0.58817E-02 Markov E=    -121.430855034070     t=     2764.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45692 E=    -120.449140667247     steps=  137 RMS= 0.77956E-02 Markov E=    -121.430855034070     t=     2764.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45693 E=    -121.432123470981     steps=   70 RMS= 0.57490E-02 Markov E=    -121.430855034070     t=     2764.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45694 E=    -120.289486900144     steps=   80 RMS= 0.70524E-02 Markov E=    -121.432123470981     t=     2764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45695 E=    -120.847985734469     steps=  124 RMS= 0.59025E-02 Markov E=    -121.432123470981     t=     2764.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45696 E=    -120.448849971419     steps=  116 RMS= 0.71131E-02 Markov E=    -121.432123470981     t=     2764.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45697 E=    -120.619875406973     steps=   66 RMS= 0.79123E-02 Markov E=    -121.432123470981     t=     2764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45698 E=    -121.175583088181     steps=   71 RMS= 0.69132E-02 Markov E=    -121.432123470981     t=     2764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45699 E=    -121.034678510233     steps=   95 RMS= 0.63602E-02 Markov E=    -121.432123470981     t=     2764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45700 E=    -121.142005313159     steps=   82 RMS= 0.77460E-02 Markov E=    -121.432123470981     t=     2764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45701 E=    -120.085434768704     steps=  101 RMS= 0.70913E-02 Markov E=    -121.432123470981     t=     2764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45702 E=    -120.727788177318     steps=  110 RMS= 0.78642E-02 Markov E=    -121.432123470981     t=     2765.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45703 E=    -121.158272539880     steps=   56 RMS= 0.63118E-02 Markov E=    -121.432123470981     t=     2765.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45704 E=    -120.348109530171     steps=   71 RMS= 0.74919E-02 Markov E=    -121.432123470981     t=     2765.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45705 E=    -120.636512720314     steps=   80 RMS= 0.71866E-02 Markov E=    -121.432123470981     t=     2765.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45706 E=    -121.421141979054     steps=   83 RMS= 0.66786E-02 Markov E=    -121.432123470981     t=     2765.2
guidesymopt> initial guidesym value for identity orientation=    -19.60205190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24471083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83424629     iterations=    11 aa     0.443271        -1.79196         1.61551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29471406     iterations=    11 aa     -2.35110        0.765891        -1.15402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14845459     iterations=     9 aa     -1.51031        -1.38852         1.42441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21850851     iterations=     6 aa     0.487906        -1.25295         1.58694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61389970     iterations=     9 aa     0.423788        -1.67182       -0.708227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29471406     iterations=    10 aa     -1.10140        0.995472         2.84845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35260752     iterations=    19 aa      1.98236       -0.989255        0.346841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29471406     iterations=    20 aa    -0.199523        -2.28100        0.756677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55302749     iterations=     7 aa     0.192654       -0.371583         2.73120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74733136     iterations=     7 aa    -0.517751        -1.77594       -0.603656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35260752     iterations=     9 aa     -1.37845        -2.23982        -1.31592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68847584     iterations=     9 aa    -0.964557E-01    0.442012E-01    -1.32536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32993022     iterations=    18 aa      2.32143       -0.792689        -1.17453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89350596     iterations=     9 aa     0.498922E-02    -1.87019         2.15645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29471406     iterations=    12 aa    -0.457108         1.10637         2.11329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32993022     iterations=    12 aa      2.22259        0.349425       -0.704022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29471406     iterations=    16 aa      2.11564        -1.87583         1.47072    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24471083     iterations=    11 aa     0.724409       -0.626479        0.142364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58895019     iterations=     9 aa    -0.823449         1.52248        0.478948    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24471083     iterations=    11 aa     0.535688       -0.799369       -0.350783    
guidesymopt> BEST orientation guidesym value     -21.24471083     for aa     0.7244093489       -0.6264789904        0.1423643964     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4211420     RMS=    0.6678577691E-02
guidesymcheck> mean and sd:         0.3353688312        0.3349846161 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3175310608        0.3002305668 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.2394924895        2.1172164813       -3.6814912012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45707 E=    -121.226898450530     steps=   75 RMS= 0.59747E-02 Markov E=    -121.421141979054     t=     2765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45708 E=    -120.713979259343     steps=   71 RMS= 0.60929E-02 Markov E=    -121.421141979054     t=     2765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45709 E=    -119.692981204515     steps=   71 RMS= 0.68007E-02 Markov E=    -121.421141979054     t=     2765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45710 E=    -121.517499874923     steps=   75 RMS= 0.71662E-02 Markov E=    -121.421141979054     t=     2765.4
guidesymopt> initial guidesym value for identity orientation=    -19.53624405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28999732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28999732     iterations=    29 aa     -2.01184        0.909400        0.421347    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28999732     iterations=    15 aa    -0.479568         2.19573       -0.623933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09007759     iterations=    13 aa     0.141559        0.991197         1.26984    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28999732     iterations=    13 aa     -2.18397        -1.50308         1.36894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44129066     iterations=     9 aa     0.260475        -2.30542       -0.770885    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28999732     iterations=    19 aa      1.10280        0.174759         1.73899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.61418933     iterations=     9 aa      3.04548        0.824360E-01   -0.966669E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56518673     iterations=     7 aa      2.56923        -1.42589        0.800892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09007759     iterations=    16 aa     0.361912        0.886811        0.819169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.30244713     iterations=     6 aa     0.632868         1.15512        0.118287E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.39727380     iterations=    10 aa    -0.969898        -1.57344         1.95890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82176716     iterations=    12 aa     0.150943         2.16748         1.72385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56966467     iterations=     7 aa      1.90173        0.322307        -2.40714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56966467     iterations=    17 aa     -1.15992        -1.54631        -1.08303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23208542     iterations=    10 aa      2.39318        0.506463        0.766819    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28999732     iterations=     8 aa      1.00561       -0.190632         1.11907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36578555     iterations=    15 aa     0.152681        -1.12034         1.69446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36578555     iterations=    11 aa      2.12425        0.617369       -0.558432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69177447     iterations=    12 aa      2.97136         1.21689       -0.314384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09007759     iterations=    13 aa      1.03208       -0.895695E-01    -1.52237    
guidesymopt> BEST orientation guidesym value     -21.28999732     for aa     -2.011837951        0.9094000035        0.4213467279     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5174999     RMS=    0.7166216698E-02
guidesymcheck> mean and sd:         0.3490016444        0.3956623016 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3391021380        0.3687492484 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5124505344        1.5259527161       -3.7261829431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45711 E=    -120.917712539259     steps=  178 RMS= 0.77839E-02 Markov E=    -121.517499874923     t=     2765.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45712 E=    -121.509153625242     steps=   59 RMS= 0.48849E-02 Markov E=    -121.517499874923     t=     2765.5
guidesymopt> initial guidesym value for identity orientation=    -19.52573323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36026264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61088335     iterations=    11 aa      1.04965         1.13475        -1.45080    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36026264     iterations=    33 aa     -1.09793         1.90137       -0.280920    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22065506     iterations=    12 aa      2.37309       -0.580901E-01    0.540822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64638828     iterations=     9 aa     -1.16856        -1.67239        -1.49476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36026264     iterations=    19 aa     -2.31853        0.604084E-01    0.842831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10218809     iterations=    14 aa      1.05066       -0.397691        -2.01582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10218809     iterations=    11 aa     0.990403        0.618477E-01    -1.25118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64638828     iterations=     7 aa      2.09592        0.171011         1.61720    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06414377     iterations=     7 aa    -0.973420       -0.737160       -0.637496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61088335     iterations=    11 aa     -1.00247         1.05849         1.02767    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36026264     iterations=    13 aa     -2.02882        0.889716        0.433635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34570362     iterations=    14 aa     -1.05001       -0.115037        -1.21177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34570362     iterations=     9 aa      1.90277        -2.03387        -1.49527    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36026264     iterations=    13 aa     -1.60396         1.47983        0.608877E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41337357     iterations=    19 aa     0.428583         1.11668        -2.16766    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36026264     iterations=    18 aa      1.11592        0.497933         2.20328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61088335     iterations=     8 aa     -1.68959        0.346955         1.97216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22065506     iterations=    11 aa      1.79558        -1.45736       -0.117636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70924574     iterations=     5 aa     0.242914        0.320643E-01     1.92118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.42263072     iterations=     9 aa     0.447397E-01    -1.12318        0.249686    
guidesymopt> BEST orientation guidesym value     -21.36026264     for aa      1.115915858        0.4979327903         2.203278426     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5091536     RMS=    0.4884850663E-02
guidesymcheck> mean and sd:         0.3348527749        0.3573754627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4341391182        1.4341391182       -3.7596297315
guidesymcheck> mean and sd:         0.3418718965        0.3822248583 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45713 E=    -119.247610912691     steps=   75 RMS= 0.78905E-02 Markov E=    -121.509153625242     t=     2765.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45714 E=    -119.586799668121     steps=  110 RMS= 0.68470E-02 Markov E=    -121.509153625242     t=     2765.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45715 E=    -120.489932388129     steps=   58 RMS= 0.69330E-02 Markov E=    -121.509153625242     t=     2765.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45716 E=    -121.056176916962     steps=  105 RMS= 0.78319E-02 Markov E=    -121.509153625242     t=     2765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45717 E=    -120.183835474257     steps=   74 RMS= 0.56931E-02 Markov E=    -121.509153625242     t=     2765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45718 E=    -121.508204253607     steps=   55 RMS= 0.75809E-02 Markov E=    -121.509153625242     t=     2765.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45719 E=    -121.331252578590     steps=   71 RMS= 0.69707E-02 Markov E=    -121.508204253607     t=     2765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45720 E=    -120.495772905590     steps=  127 RMS= 0.52490E-02 Markov E=    -121.508204253607     t=     2765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45721 E=    -120.617118199895     steps=  124 RMS= 0.60306E-02 Markov E=    -121.508204253607     t=     2766.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45722 E=    -120.811700393232     steps=   69 RMS= 0.55902E-02 Markov E=    -121.508204253607     t=     2766.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45723 E=    -120.047824286591     steps=  126 RMS= 0.74001E-02 Markov E=    -121.508204253607     t=     2766.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45724 E=    -120.991580899100     steps=   60 RMS= 0.60094E-02 Markov E=    -121.508204253607     t=     2766.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45725 E=    -120.463907904047     steps=   64 RMS= 0.69385E-02 Markov E=    -121.508204253607     t=     2766.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45726 E=    -121.270206019187     steps=  112 RMS= 0.73008E-02 Markov E=    -121.508204253607     t=     2766.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45727 E=    -118.826380822696     steps=  108 RMS= 0.70341E-02 Markov E=    -121.508204253607     t=     2766.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45728 E=    -120.844466680329     steps=   91 RMS= 0.70024E-02 Markov E=    -121.508204253607     t=     2766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45729 E=    -120.776560088254     steps=   93 RMS= 0.75103E-02 Markov E=    -121.508204253607     t=     2766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45730 E=    -119.719606934267     steps=   62 RMS= 0.79395E-02 Markov E=    -121.508204253607     t=     2766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45731 E=    -120.525966374289     steps=  100 RMS= 0.41696E-02 Markov E=    -121.508204253607     t=     2766.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45732 E=    -121.029934445065     steps=   97 RMS= 0.65239E-02 Markov E=    -121.508204253607     t=     2766.5
guidesymopt> initial guidesym value for identity orientation=    -19.49016984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14475065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21098787     iterations=    11 aa      1.83465        -1.20201        0.169886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68131449     iterations=    11 aa      1.77392        -1.35516       -0.997922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14475065     iterations=    12 aa      1.03859       -0.681609E-01     1.32368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60327658     iterations=    11 aa      1.17415         2.78069        0.105850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60270801     iterations=     6 aa      2.03421        0.199467        -2.37941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57540254     iterations=    12 aa      3.27617        0.307659        0.883660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57292861     iterations=    11 aa    -0.951041       -0.302302       -0.903091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.49408419     iterations=    14 aa      1.41496       -0.354502       -0.181313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95544139     iterations=    17 aa     -1.49727        -1.13711        -2.65701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28941225     iterations=    14 aa    -0.565281         1.06787         2.32749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06674027     iterations=    15 aa    -0.861339       -0.644771         2.28594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21098787     iterations=     7 aa    -0.390399E-01    -2.35770       -0.920228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80265249     iterations=    10 aa      1.07033        -2.02383       -0.239349E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14475065     iterations=    16 aa     0.642060         2.35585        -1.10019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62950449     iterations=     9 aa      1.53828        0.903627        0.457629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21098787     iterations=     9 aa      2.04682       -0.844587        0.380461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28941225     iterations=    13 aa    -0.161580         1.05339         1.73726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68131449     iterations=     8 aa     0.313468        -1.58546         2.70139    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14475065     iterations=    10 aa     0.374716       -0.907415       -0.721405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.51329021     iterations=     8 aa    -0.533735E-01     1.47532       -0.843617    
guidesymopt> BEST orientation guidesym value     -21.14475065     for aa      1.109231456        0.3770622949         2.024670959     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0299344     RMS=    0.6523942887E-02
guidesymcheck> mean and sd:         0.3384936261        0.3381341979 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3825174613        1.3825174613       -3.7094804855
       2        1.4223719274        1.4223719274       -3.8380266776
guidesymcheck> suggest replacing atom        2 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45733 E=     -119.1020026730 steps=   54 RMS= 0.76293E-02                               t=     2766.6
guidesymcheck> suggest replacing atom        3 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45734 E=     -119.5067465809 steps=   82 RMS= 0.70219E-02                               t=     2766.7
guidesymcheck> mean and sd:         0.3849549571        0.4153203300 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45735 E=    -119.938996280982     steps=   92 RMS= 0.59928E-02 Markov E=    -121.029934445065     t=     2766.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45736 E=    -120.299517666611     steps=   93 RMS= 0.76181E-02 Markov E=    -121.029934445065     t=     2766.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45737 E=    -120.424265344504     steps=   68 RMS= 0.78089E-02 Markov E=    -121.029934445065     t=     2766.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45738 E=    -120.516579448295     steps=   67 RMS= 0.65358E-02 Markov E=    -121.029934445065     t=     2766.8
guidesymopt> initial guidesym value for identity orientation=    -19.36034968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63878119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98248602     iterations=    13 aa      2.46047        0.271106        0.669908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64605406     iterations=     7 aa    -0.360835        -3.30520        0.294673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.56280855     iterations=    13 aa     -1.05710        -2.31977        0.202992E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63878119     iterations=    11 aa     -1.24876         1.77174       -0.191387    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70295551     iterations=    11 aa     0.985453E-01     2.21466       -0.421578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98248602     iterations=    15 aa    -0.794427        0.124495        0.865109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44629901     iterations=     8 aa     -1.74738       -0.304945         1.72711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70610625     iterations=     8 aa      1.77246       -0.294929       -0.129773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62472796     iterations=    14 aa     -1.04967         1.01350        -2.76848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33335531     iterations=    10 aa     -2.31782         1.09699        -1.20476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98248602     iterations=    17 aa    -0.775385        0.180669        0.726168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92220573     iterations=    10 aa     0.682324         1.96313        -1.20556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.55901339     iterations=    10 aa      1.96122       -0.660045E-01     2.04642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.52677969     iterations=     6 aa    -0.637738         1.35091         1.00540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98248602     iterations=    19 aa    -0.268986        0.784042        -1.18946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62472796     iterations=    13 aa      2.05351        0.819284       -0.471348    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63878119     iterations=    10 aa     0.673241       -0.712597       -0.426170E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98248602     iterations=    13 aa    -0.787048        0.147369        0.809059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66126012     iterations=     8 aa     -1.26566       -0.917215        0.740864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65670151     iterations=    10 aa      2.06533       -0.990413       -0.544185    
guidesymopt> BEST orientation guidesym value     -20.63878119     for aa     -1.248758475         1.771743257       -0.1913867608     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5165794     RMS=    0.6535777663E-02
guidesymcheck> mean and sd:         0.4263642256        0.4379381562 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3740548013        0.3277107647 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45739 E=    -120.506544938742     steps=   81 RMS= 0.73493E-02 Markov E=    -120.516579448295     t=     2766.9
guidesymopt> initial guidesym value for identity orientation=    -19.32791513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79145464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.49075940     iterations=    16 aa    -0.781188         1.25657        0.841404    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59109820     iterations=     9 aa    -0.193006         1.40736        0.538326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74926214     iterations=    21 aa     -1.99040         1.94259         1.45597    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64976613     iterations=     8 aa    -0.329649E-01     2.13929         1.99569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08591367     iterations=    21 aa    -0.338134        0.732712       -0.978988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.49075940     iterations=    14 aa    -0.246342         1.40692        0.215323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57779105     iterations=     7 aa     0.417991        0.449056       -0.501807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72107680     iterations=    10 aa     0.977115        -1.80008         1.90521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58813076     iterations=    11 aa    -0.464355        -2.52619        -2.04236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.41856484     iterations=    10 aa      1.15153         2.53814       -0.446500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91596029     iterations=    18 aa     -1.38225        -1.21614        -2.52919    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79145464     iterations=    16 aa     -1.95787        0.991383        0.381107    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79145464     iterations=     7 aa    -0.118808E-01     2.30335       -0.840592    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79145464     iterations=    11 aa      1.10734        0.775124         2.52609    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79145464     iterations=    12 aa     -2.01389        0.893014        0.438511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63947770     iterations=     7 aa      1.90978       -0.939934       -0.752759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38762823     iterations=    11 aa      1.68483        -2.14462         1.37689    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79145464     iterations=    12 aa     -1.07261         1.90216       -0.289848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38762823     iterations=    13 aa     -2.26844       -0.318923       -0.676863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38762823     iterations=    16 aa     0.904489        -1.24613        -3.00887    
guidesymopt> BEST orientation guidesym value     -20.79145464     for aa     0.9128783928       -0.3985268062        0.7197807930     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5065449     RMS=    0.7349343871E-02
guidesymcheck> mean and sd:         0.3588184625        0.3223579368 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3918763104        0.3978281642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6040235951        2.5787821303       -3.8481010248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45740 E=    -119.859996093120     steps=   66 RMS= 0.68195E-02 Markov E=    -120.506544938742     t=     2767.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45741 E=    -120.448559538058     steps=   61 RMS= 0.54178E-02 Markov E=    -120.506544938742     t=     2767.0
guidesymopt> initial guidesym value for identity orientation=    -19.41901454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80606066    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80606066     iterations=    15 aa      1.12149        0.263990         1.87659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71971419     iterations=     9 aa      1.24942         2.33206        0.534722E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91222730     iterations=    13 aa     -1.04654        0.956129        -2.73356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80606066     iterations=     8 aa     -2.34884       -0.235233        0.976991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58679879     iterations=    11 aa    -0.959056        -2.92127       -0.284050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18570260     iterations=    11 aa    -0.233225        0.960437        -1.04194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59968640     iterations=     8 aa     0.701886        -1.31227        0.491161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.51465116     iterations=    14 aa    -0.753685        -1.61977       -0.706909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80606066     iterations=    13 aa     -2.35678       -0.589991         1.11005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60625854     iterations=    10 aa      1.06749        -1.63901        0.401921    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59968640     iterations=    11 aa    -0.918929         1.43606        0.572225    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91222730     iterations=     9 aa    -0.355024       -0.914749        0.746324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47000988     iterations=    11 aa     0.919225        0.334887       -0.741373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47000988     iterations=     7 aa     0.949752        0.271899       -0.870780    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91222730     iterations=     9 aa     0.604674         2.15958        0.559647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67585301     iterations=    21 aa      1.77718        -2.21763        0.911399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47000988     iterations=    10 aa    -0.796495        -2.08787        0.507064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80606066     iterations=    14 aa     0.668807       -0.703596       -0.154593E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74458516     iterations=    16 aa    -0.757451         1.83645        -2.02723    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91222730     iterations=    16 aa      2.15030       -0.423569         3.53520    
guidesymopt> BEST orientation guidesym value     -20.91222730     for aa     0.6046737322         2.159576762        0.5596467662     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4485595     RMS=    0.5417841128E-02
guidesymcheck> mean and sd:         0.3768023712        0.3234425232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4034866025        1.4034866025       -3.4357814304
guidesymcheck> mean and sd:         0.3849536164        0.3313168195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4319422718        1.9746998663       -3.7158052737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45742 E=    -120.428634306095     steps=   68 RMS= 0.65006E-02 Markov E=    -120.448559538058     t=     2767.1
guidesymopt> initial guidesym value for identity orientation=    -19.53031373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70452200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70472140     iterations=    11 aa    -0.369316        -1.37232       -0.194720    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70452200     iterations=    18 aa     0.743601       -0.677684        0.979372E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72272476     iterations=    10 aa      1.13914         1.27976        -2.09548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63045101     iterations=    10 aa     0.186686        0.485158       -0.794752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50311250     iterations=    12 aa      1.05069       -0.148171E-01    -1.40600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76351584     iterations=    10 aa    -0.798315        -1.03514         1.98248    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70452200     iterations=    13 aa     0.972163       -0.358859        0.800872    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50311250     iterations=    25 aa      1.07365       -0.133493        -1.60316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85513011     iterations=    10 aa      2.64612         1.01718       -0.891487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87324858     iterations=    17 aa     0.916364        -3.14627       -0.172880    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81820659     iterations=    12 aa     0.853660         2.05398        0.430120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77593087     iterations=    14 aa      1.42708        0.678024        0.388319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70452200     iterations=    17 aa     -1.75227        -2.27860         1.56603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50311250     iterations=    19 aa      2.91472        -1.25206         1.50803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75190492     iterations=    17 aa      1.43292        0.681018       -0.468598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50311250     iterations=    18 aa     0.517873        0.816271        0.465184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77093318     iterations=     6 aa      1.63157         1.03841        0.897631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70472140     iterations=     8 aa     -1.47107         1.29626         1.40982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58110544     iterations=    12 aa     -1.17584        -1.43464         2.05603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05918749     iterations=     8 aa      1.63054        -1.74482       -0.163532    
guidesymopt> BEST orientation guidesym value     -20.81820659     for aa     0.8536598453         2.053982636        0.4301197834     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4286343     RMS=    0.6500642641E-02
guidesymcheck> mean and sd:         0.4179982545        0.3951770270 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6614804405        1.6614804405       -3.6260997561
guidesymcheck> mean and sd:         0.4363753181        0.4185062264 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45743 E=    -120.011154217017     steps=   97 RMS= 0.79581E-02 Markov E=    -120.428634306095     t=     2767.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45744 E=    -120.384969281893     steps=  159 RMS= 0.59145E-02 Markov E=    -120.428634306095     t=     2767.3
guidesymopt> initial guidesym value for identity orientation=    -19.50640716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77138991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.62695603     iterations=    11 aa    -0.676058         2.79800        0.442622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64619261     iterations=     9 aa    -0.708136        0.547779         2.88639    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81839383     iterations=    13 aa     -1.11528        0.386221        -2.03464    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81839383     iterations=    10 aa     -2.14249         1.86405         1.48097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77138991     iterations=     8 aa     0.118036        -1.00994        -1.16530    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81839383     iterations=    11 aa      1.84471         1.17905       -0.249605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62695603     iterations=     7 aa    -0.299144       -0.240553       -0.411141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75774725     iterations=    10 aa    -0.627589         3.18955        0.235513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.51711640     iterations=     8 aa     -1.63399         2.32671       -0.228060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62325658     iterations=     7 aa     -1.86445        0.451655         2.40803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.53835851     iterations=    10 aa     0.615984        0.745105        -1.37761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62325658     iterations=    14 aa      1.43743        0.586537        -1.62608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18139054     iterations=     9 aa      2.13898         1.57634         1.37485    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81839383     iterations=    13 aa     -1.11208        0.314617        -1.93374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34531554     iterations=    16 aa    -0.667690        -2.11184        0.600696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77138991     iterations=     7 aa     -1.55649         1.53734        0.465036E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77138991     iterations=     7 aa      1.09908        0.753557         2.54897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.58840223     iterations=     7 aa    -0.993983       -0.846782        -1.39329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77138991     iterations=    15 aa     0.758917       -0.585075        0.301850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34531554     iterations=     8 aa    -0.184431         1.14380         1.79666    
guidesymopt> BEST orientation guidesym value     -20.81839383     for aa      1.844713939         1.179047516       -0.2496048264     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3849693     RMS=    0.5914478873E-02
guidesymcheck> mean and sd:         0.4048955591        0.3635189027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.5726052201        1.5726052201       -3.2589228030
guidesymcheck> mean and sd:         0.3825377154        0.3184788517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45745 E=    -120.855558381291     steps=  121 RMS= 0.74261E-02 Markov E=    -120.384969281893     t=     2767.4
guidesymopt> initial guidesym value for identity orientation=    -19.71344800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18167130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83006038     iterations=    17 aa      2.64828         1.20440       -0.669782    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06295006     iterations=     9 aa      1.22606        -1.92233       -0.573228    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18167130     iterations=    17 aa    -0.691346       -0.674293       -0.198271E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42841504     iterations=    22 aa     -2.20534         1.31372        -1.34178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04277609     iterations=    10 aa     -2.03274        0.834711        0.484475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83006038     iterations=    16 aa    -0.441757       -0.351734        -1.93562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18167130     iterations=    11 aa     -1.04717        0.967515        -2.71723    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18167130     iterations=    12 aa      2.29042        0.146509       -0.793185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04277609     iterations=     9 aa    -0.558033         2.14298       -0.572824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12700943     iterations=    12 aa      1.18151         1.47312         1.02539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70619943     iterations=     8 aa      2.31063        0.325732        -2.07035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42841504     iterations=    22 aa     -2.20718       -0.359433       -0.695124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09949160     iterations=    12 aa      1.58644        -1.05111        0.500243E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18167130     iterations=    10 aa     0.469305        -1.11776         2.14216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34214095     iterations=    13 aa      1.39196       -0.125923        0.251386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86270461     iterations=    10 aa     -1.82544       -0.619997        0.755351E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36811689     iterations=     8 aa     -1.01704        0.220221         1.09984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02940959     iterations=    20 aa     0.509734         1.63968        0.943673    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18167130     iterations=     7 aa     -1.55389         2.15759         1.37622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04277609     iterations=    15 aa     -1.57109         1.47847        0.671120E-01
guidesymopt> BEST orientation guidesym value     -21.18167130     for aa      2.290423254        0.1465088651       -0.7931850770     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8555584     RMS=    0.7426148062E-02
guidesymcheck> mean and sd:         0.3732132340        0.3590851950 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3676508459        0.3630102061 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5462243153        2.9351985270       -2.9919710641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45746 E=    -120.031217851879     steps=   87 RMS= 0.76273E-02 Markov E=    -120.855558381291     t=     2767.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45747 E=    -121.122577410641     steps=   62 RMS= 0.66834E-02 Markov E=    -120.855558381291     t=     2767.5
guidesymopt> initial guidesym value for identity orientation=    -19.73077542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38484862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61555994     iterations=    13 aa     -2.34380        0.867364        -1.20089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16475908     iterations=    10 aa     -1.07753        0.985832E-01    -1.61050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97081010     iterations=     6 aa    -0.979227         1.07722        0.968292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36226238     iterations=    12 aa     -1.16629         1.10741        -1.52157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61555994     iterations=     6 aa     0.645470        0.716269        0.510999E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33962371     iterations=     8 aa     0.889258        -1.69569        0.935349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08867666     iterations=     8 aa      1.20317         1.09351         1.63070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96761179     iterations=    16 aa     -2.09850        0.630168E-01   -0.109865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16475908     iterations=    21 aa     0.719275        -1.08344         2.45804    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16475908     iterations=    12 aa     0.682399E-01    -1.06906         1.54640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16475908     iterations=    15 aa     -1.10810        0.399619        -2.06151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07137749     iterations=    10 aa    -0.726091       -0.304226         2.17698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08867666     iterations=    10 aa     -1.15830        -1.80979         1.73291    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.38484862     iterations=     9 aa     -1.44057         1.62530       -0.345409E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38484862     iterations=    14 aa    -0.251831        -1.10259        -1.78238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05105130     iterations=     7 aa    -0.175211         1.04684       -0.281895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61555994     iterations=    13 aa      1.06723        0.969314E-02    -1.46407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21346261     iterations=    17 aa     -1.06915        -1.29519         2.03908    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38484862     iterations=    14 aa      3.45513        0.242136        -1.41296    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38484862     iterations=    13 aa    -0.589180         2.14635       -0.549397    
guidesymopt> BEST orientation guidesym value     -21.38484862     for aa    -0.5891795252         2.146346402       -0.5493969115     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1225774     RMS=    0.6683375498E-02
guidesymcheck> mean and sd:         0.3567399026        0.3449871160 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3402723686        0.3462347835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6437690763        1.6879863394       -3.8179798434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45748 E=    -121.123310974607     steps=   69 RMS= 0.61470E-02 Markov E=    -121.122577410641     t=     2767.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45749 E=    -120.397799332565     steps=   88 RMS= 0.77169E-02 Markov E=    -121.123310974607     t=     2767.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45750 E=    -121.212130182222     steps=   72 RMS= 0.61785E-02 Markov E=    -121.123310974607     t=     2767.7
guidesymopt> initial guidesym value for identity orientation=    -19.83764507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.78656063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98950331     iterations=    15 aa    -0.251692         1.37151        0.127988    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.78656063     iterations=    17 aa    -0.343048        -1.12535        -1.92451    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92420516     iterations=    23 aa     -2.30274       -0.218218       -0.768224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41130006     iterations=    19 aa    -0.345846        0.873717        -1.26480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83315643     iterations=     9 aa     -1.34447        -1.80968        -1.13292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83315643     iterations=    11 aa     -1.35301        0.146742         2.01355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22390659     iterations=    10 aa    -0.546766         1.28800         1.02079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41130006     iterations=    14 aa     -1.63975        -2.40688        -1.35379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92420516     iterations=    10 aa     0.264810        0.943937        0.910943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92680319     iterations=    16 aa     0.985261       -0.527541       -0.983741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95111603     iterations=    10 aa     0.863168         2.02604        0.442358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98950331     iterations=    10 aa     0.442514        -1.69671        0.219900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92420516     iterations=    14 aa    -0.139497         1.06410         1.64492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92420516     iterations=     8 aa     -2.05843       -0.870350       -0.447571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41130006     iterations=     5 aa      1.94553        -1.16728       -0.267535E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95111603     iterations=     9 aa     -1.12060        0.536180        -2.20787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14749146     iterations=    15 aa     0.430004E-02    0.217248        -2.07080    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.78656063     iterations=    13 aa      2.27061         1.75003        -1.52223    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.78656063     iterations=    30 aa    -0.756188         2.06565       -0.475456    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.78656063     iterations=    12 aa     -2.34092       -0.255019        0.994713    
guidesymopt> BEST orientation guidesym value     -21.78656063     for aa    -0.7561879423         2.065652202       -0.4754557634     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2121302     RMS=    0.6178455266E-02
guidesymcheck> mean and sd:         0.3125444067        0.3358958798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2832469827        0.2979680781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4970236026        1.5138214723       -3.8527764830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45751 E=    -119.287786197493     steps=   94 RMS= 0.75708E-02 Markov E=    -121.212130182222     t=     2767.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45752 E=    -121.479738425207     steps=  147 RMS= 0.64768E-02 Markov E=    -121.212130182222     t=     2767.8
guidesymopt> initial guidesym value for identity orientation=    -19.94162039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.92964292    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01455992     iterations=     8 aa     0.573512         2.55952       -0.211932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22126055     iterations=    13 aa     -1.29736       -0.446917        0.240202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16811738     iterations=    20 aa     -1.80760        0.343204         1.42519    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.92964292     iterations=    16 aa     0.524973       -0.831019       -0.384476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16811738     iterations=    14 aa     -2.05131       -0.495834         1.96386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25483713     iterations=    13 aa     -1.11816        -1.15627         1.85324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97711985     iterations=    13 aa      1.50595       -0.509227E-01    0.253251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01219076     iterations=    13 aa     0.156924        0.248839        0.599926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92309023     iterations=     9 aa     -1.86721        -1.18073       -0.235810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22126055     iterations=    15 aa     0.467477         2.05408         1.57378    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.92964292     iterations=     8 aa    -0.959756        -1.05445        -2.68044    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.92964292     iterations=    15 aa     -2.29703        0.887977E-01    0.840484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92309023     iterations=    14 aa     -2.37176        0.423547       -0.999611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02405250     iterations=    13 aa    -0.108124E-01   -0.563225        -1.39205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11883612     iterations=    14 aa      2.07138        0.765372       -0.474694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92309023     iterations=    11 aa     0.679685        0.652799       -0.179802E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31481490     iterations=     7 aa      2.05790        -1.05785        0.776332E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16811738     iterations=     9 aa     -1.50959        0.822214        0.980581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92309023     iterations=    11 aa     0.253344E-01     1.03560         1.41750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16811738     iterations=    16 aa     0.766287         1.62712        -1.29800    
guidesymopt> BEST orientation guidesym value     -21.92964292     for aa    -0.9597557642        -1.054454190        -2.680438327     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4797384     RMS=    0.6476838913E-02
guidesymcheck> mean and sd:         0.2864175075        0.3604651252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7158975802        1.7158975802       -3.6994089707
guidesymcheck> mean and sd:         0.2954022538        0.3742887970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.9889122        -121.9855695    
 Qu      45753 E=    -121.988912156703     steps=   86 RMS= 0.42678E-02 Markov E=    -121.479738425207     t=     2767.9
guidesymopt> initial guidesym value for identity orientation=    -19.91028536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.60916703    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03972723     iterations=     8 aa     -1.07566        0.509756E-01    -1.50864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92597706     iterations=    11 aa     0.960170        0.425578        0.585338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03972723     iterations=    15 aa     0.217904        -1.10809         1.79551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29497255     iterations=    18 aa     0.719460        -2.04529         2.58436    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.60916703     iterations=    20 aa     0.792890       -0.587799        0.315952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92597706     iterations=     8 aa     -2.05995       -0.464863        0.151991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29497255     iterations=    12 aa     -1.30016       -0.494550        0.293722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63382413     iterations=    23 aa    -0.574956        0.794016       -0.296046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85706496     iterations=     7 aa     0.668683        0.260265        -2.30998    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.60916703     iterations=     5 aa    -0.666340        -1.10996        -2.33269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10632047     iterations=     9 aa    -0.280377       -0.530772       -0.962702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13793058     iterations=    19 aa     0.322914E-02    -1.65039       -0.282209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03972723     iterations=    11 aa     0.741243         2.09441        0.509415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63382413     iterations=    20 aa     0.113541        -2.28828       -0.818807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03972723     iterations=    13 aa     -1.41758         2.20827         1.34719    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.60916703     iterations=    12 aa      1.12851        0.736951         2.47770    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.60916703     iterations=     9 aa      2.12845         1.83679        -1.50224    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.60916703     iterations=    10 aa     0.916672       -0.413516        0.708159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86277412     iterations=    13 aa    -0.262125         1.40970         1.34959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98199198     iterations=    12 aa    -0.950495        -1.99153        0.383812    
guidesymopt> BEST orientation guidesym value     -21.60916703     for aa      1.128512676        0.7369509241         2.477699294     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9889122     RMS=    0.4267756877E-02
guidesymcheck> mean and sd:         0.3136423517        0.3570016544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8508319724        1.8508319724       -3.6222322612
guidesymcheck> mean and sd:         0.3105419027        0.3353830497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4474227559        2.6059829216       -3.5514244167
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45754 E=    -122.034846547008     steps=   70 RMS= 0.74974E-02 Markov E=    -121.988912156703     t=     2768.0
guidesymopt> initial guidesym value for identity orientation=    -19.92734027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06592714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01934239     iterations=    14 aa    -0.780468        -2.08021        0.484349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20470522     iterations=    16 aa     0.250376       -0.559706E-03     2.35174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87271424     iterations=    12 aa      2.06636       -0.174792        0.164121    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.54552149     iterations=     8 aa    -0.409251         2.19571       -0.659315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06592714     iterations=    10 aa     0.547293        -1.10524         2.23966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71288488     iterations=    17 aa     -1.04507        0.729007E-01     1.31375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87271424     iterations=    10 aa     0.123075        -2.48802        -1.42701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06592714     iterations=    10 aa     0.211472        -1.09637         1.76925    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54552149     iterations=    21 aa     0.845818       -0.524724        0.457365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01934239     iterations=    10 aa     -1.79288         2.25054        -1.49274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87082555     iterations=     7 aa     -1.46758        0.726870       -0.590452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71288488     iterations=    11 aa     0.894548         1.06446        -2.64186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87677283     iterations=     8 aa     -2.87179       -0.557009       -0.850853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06219681     iterations=     9 aa      1.80372        0.195623         2.27292    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.54552149     iterations=    21 aa     -2.00783        -1.89234         1.48180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31607740     iterations=    11 aa      1.73797        0.207538       -0.110836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31607740     iterations=     9 aa      1.75548       -0.273931       -0.508551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90245761     iterations=     9 aa     0.755550E-01   -0.798713        -2.74441    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.54552149     iterations=    11 aa    -0.873712        -3.17778         1.52158    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.54552149     iterations=    13 aa      1.00026         2.27910        -1.23588    
guidesymopt> BEST orientation guidesym value     -21.54552149     for aa    -0.4092505257         2.195714977       -0.6593151842     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0348465     RMS=    0.7497448722E-02
guidesymcheck> mean and sd:         0.3238224359        0.3504633838 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5725170421        1.5725170421       -3.9333606376
guidesymcheck> mean and sd:         0.3426404233        0.4116798617 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3145144689        2.9155709967       -3.6241419267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45755 E=    -121.989155483608     steps=   88 RMS= 0.77281E-02 Markov E=    -122.034846547008     t=     2768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45756 E=    -122.034620746144     steps=   69 RMS= 0.77764E-02 Markov E=    -122.034846547008     t=     2768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45757 E=    -120.175571421377     steps=   90 RMS= 0.66862E-02 Markov E=    -122.034620746144     t=     2768.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45758 E=    -120.852004115241     steps=  109 RMS= 0.65966E-02 Markov E=    -122.034620746144     t=     2768.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45759 E=    -121.042480990913     steps=   89 RMS= 0.67784E-02 Markov E=    -122.034620746144     t=     2768.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45760 E=    -121.199851721099     steps=   93 RMS= 0.74595E-02 Markov E=    -122.034620746144     t=     2768.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45761 E=    -119.907232513645     steps=  175 RMS= 0.70713E-02 Markov E=    -122.034620746144     t=     2768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45762 E=    -121.228391212924     steps=   93 RMS= 0.69777E-02 Markov E=    -122.034620746144     t=     2768.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45763 E=    -120.701207814421     steps=  116 RMS= 0.64004E-02 Markov E=    -122.034620746144     t=     2768.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45764 E=    -121.413107677128     steps=  104 RMS= 0.72808E-02 Markov E=    -122.034620746144     t=     2768.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45765 E=    -121.202402676913     steps=   57 RMS= 0.76523E-02 Markov E=    -122.034620746144     t=     2768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45766 E=    -121.157009444810     steps=   80 RMS= 0.70236E-02 Markov E=    -122.034620746144     t=     2768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45767 E=    -121.660426402446     steps=   90 RMS= 0.76335E-02 Markov E=    -122.034620746144     t=     2768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45768 E=    -119.695854267804     steps=   91 RMS= 0.73277E-02 Markov E=    -122.034620746144     t=     2768.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45769 E=    -122.034027317524     steps=   63 RMS= 0.66965E-02 Markov E=    -122.034620746144     t=     2768.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45770 E=    -119.878772560683     steps=  139 RMS= 0.77080E-02 Markov E=    -122.034027317524     t=     2768.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45771 E=    -121.044151063679     steps=   93 RMS= 0.63812E-02 Markov E=    -122.034027317524     t=     2769.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45772 E=    -121.664061828309     steps=   56 RMS= 0.79705E-02 Markov E=    -122.034027317524     t=     2769.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45773 E=    -121.286661772908     steps=   79 RMS= 0.64033E-02 Markov E=    -122.034027317524     t=     2769.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45774 E=    -121.712081720800     steps=   66 RMS= 0.78428E-02 Markov E=    -122.034027317524     t=     2769.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45775 E=    -120.457080041116     steps=   92 RMS= 0.71691E-02 Markov E=    -122.034027317524     t=     2769.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45776 E=    -122.034412672245     steps=   63 RMS= 0.68328E-02 Markov E=    -122.034027317524     t=     2769.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45777 E=    -122.034091688943     steps=   49 RMS= 0.65587E-02 Markov E=    -122.034412672245     t=     2769.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45778 E=    -120.855386716660     steps=   84 RMS= 0.50591E-02 Markov E=    -122.034091688943     t=     2769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45779 E=    -122.034872249599     steps=   49 RMS= 0.48732E-02 Markov E=    -122.034091688943     t=     2769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45780 E=    -121.510896960660     steps=   62 RMS= 0.54515E-02 Markov E=    -122.034872249599     t=     2769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45781 E=    -121.917161387027     steps=   58 RMS= 0.63303E-02 Markov E=    -122.034872249599     t=     2769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45782 E=    -121.917090329690     steps=   56 RMS= 0.62573E-02 Markov E=    -122.034872249599     t=     2769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45783 E=    -119.910992197203     steps=   66 RMS= 0.76832E-02 Markov E=    -122.034872249599     t=     2769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45784 E=    -121.421151497946     steps=   71 RMS= 0.55501E-02 Markov E=    -122.034872249599     t=     2769.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45785 E=    -122.034694920086     steps=   55 RMS= 0.55144E-02 Markov E=    -122.034872249599     t=     2769.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45786 E=    -122.034106931294     steps=   68 RMS= 0.78896E-02 Markov E=    -122.034694920086     t=     2769.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45787 E=    -121.051060433840     steps=   99 RMS= 0.53831E-02 Markov E=    -122.034106931294     t=     2769.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45788 E=    -120.473682786218     steps=   64 RMS= 0.78781E-02 Markov E=    -122.034106931294     t=     2769.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45789 E=    -120.893084879524     steps=  133 RMS= 0.61134E-02 Markov E=    -122.034106931294     t=     2769.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45790 E=    -121.565781508089     steps=  125 RMS= 0.72636E-02 Markov E=    -122.034106931294     t=     2769.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45791 E=    -122.034628909993     steps=   79 RMS= 0.79164E-02 Markov E=    -122.034106931294     t=     2769.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45792 E=    -121.461583270899     steps=   71 RMS= 0.74417E-02 Markov E=    -122.034628909993     t=     2769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45793 E=    -122.034375061333     steps=   52 RMS= 0.73131E-02 Markov E=    -122.034628909993     t=     2769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45794 E=    -122.034339710795     steps=   49 RMS= 0.70859E-02 Markov E=    -122.034375061333     t=     2769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45795 E=    -121.544678321511     steps=   60 RMS= 0.77546E-02 Markov E=    -122.034339710795     t=     2770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45796 E=    -121.282647130897     steps=   53 RMS= 0.67665E-02 Markov E=    -122.034339710795     t=     2770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45797 E=    -120.344810333742     steps=  130 RMS= 0.58580E-02 Markov E=    -122.034339710795     t=     2770.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45798 E=    -121.135410153368     steps=  202 RMS= 0.69458E-02 Markov E=    -122.034339710795     t=     2770.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45799 E=    -120.349230213797     steps=   81 RMS= 0.69867E-02 Markov E=    -122.034339710795     t=     2770.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45800 E=    -120.930881946903     steps=   68 RMS= 0.69991E-02 Markov E=    -122.034339710795     t=     2770.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45801 E=    -122.034629393365     steps=   76 RMS= 0.50156E-02 Markov E=    -122.034339710795     t=     2770.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45802 E=    -119.657055992741     steps=  138 RMS= 0.61862E-02 Markov E=    -122.034629393365     t=     2770.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45803 E=    -120.500855031435     steps=  121 RMS= 0.51746E-02 Markov E=    -122.034629393365     t=     2770.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.0425871        -122.0348722    
 Qu      45804 E=    -122.042587136292     steps=  103 RMS= 0.59968E-02 Markov E=    -122.034629393365     t=     2770.5
guidesymopt> initial guidesym value for identity orientation=    -19.78238569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35152576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72415248     iterations=    12 aa      1.12457        -2.28072         1.26020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15634185     iterations=    13 aa     0.213614        0.669125        0.652500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85725655     iterations=     8 aa      1.28802         1.27771       -0.737837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74566982     iterations=     9 aa    -0.915902        0.865552        -1.96802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62822438     iterations=    11 aa     -1.06625       -0.725136E-01     1.55902    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94336923     iterations=     8 aa     -1.72198       -0.445091         2.09988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17163116     iterations=    14 aa     -1.32005       -0.286558        0.966244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17163116     iterations=     7 aa      1.86020        0.619647        0.919589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04336162     iterations=    11 aa    -0.527224         1.31357        0.489656    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35152576     iterations=     9 aa     -2.35673       -0.470520         1.09094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04162728     iterations=     7 aa    -0.483225         1.33605        0.334145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17163116     iterations=    10 aa    -0.367197         1.43574        -1.62508    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35152576     iterations=    12 aa     0.734072       -0.653283        0.167105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04162728     iterations=    12 aa      1.78904       -0.819997         1.40896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13500724     iterations=     6 aa     0.103712         2.19295         1.78654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72415248     iterations=    14 aa     -2.18083         1.49560        -1.36371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62822438     iterations=    31 aa     0.772081        -2.09432       -0.484106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59280783     iterations=    17 aa     -1.04569       -0.311591        -1.20556    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35152576     iterations=    12 aa     -2.34647       -0.243676         1.00410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74566982     iterations=     9 aa    -0.920703       -0.487050        0.255794    
guidesymopt> BEST orientation guidesym value     -21.35152576     for aa     -2.356733983       -0.4705199030         1.090943872     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0425871     RMS=    0.5996798831E-02
guidesymcheck> mean and sd:         0.3448422536        0.3569958009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5652597668        1.5652597668       -3.9162407793
guidesymcheck> mean and sd:         0.3513168030        0.4066422473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.2817453802        2.9250126653       -3.5837588919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45805 E=    -122.043007832170     steps=  112 RMS= 0.46891E-02 Markov E=    -122.042587136292     t=     2770.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45806 E=    -122.043113857662     steps=   53 RMS= 0.49408E-02 Markov E=    -122.043007832170     t=     2770.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45807 E=    -119.403105754262     steps=  131 RMS= 0.66041E-02 Markov E=    -122.043113857662     t=     2770.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45808 E=    -121.280438896479     steps=   71 RMS= 0.77399E-02 Markov E=    -122.043113857662     t=     2770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45809 E=    -121.577895100538     steps=   77 RMS= 0.56038E-02 Markov E=    -122.043113857662     t=     2770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45810 E=    -122.042520635970     steps=   68 RMS= 0.65136E-02 Markov E=    -122.043113857662     t=     2770.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45811 E=    -119.096194614462     steps=  128 RMS= 0.54792E-02 Markov E=    -122.042520635970     t=     2770.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45812 E=    -120.724639072308     steps=  126 RMS= 0.68807E-02 Markov E=    -122.042520635970     t=     2771.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45813 E=    -122.043154138129     steps=   66 RMS= 0.55726E-02 Markov E=    -122.042520635970     t=     2771.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45814 E=    -121.106197551964     steps=  136 RMS= 0.78139E-02 Markov E=    -122.043154138129     t=     2771.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45815 E=    -121.988410790510     steps=   63 RMS= 0.65321E-02 Markov E=    -122.043154138129     t=     2771.1
guidesymopt> initial guidesym value for identity orientation=    -19.92358194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.60932434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08723910     iterations=    24 aa     -1.42754         2.20708        0.422966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07284668     iterations=    11 aa    -0.681581         1.26408         1.18683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88953195     iterations=     7 aa     0.818488       -0.845916        -1.62114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06916566     iterations=     8 aa      1.62189        0.253175       -0.968009    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.60932434     iterations=    24 aa      1.52814         2.13074        -1.37958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93212888     iterations=     9 aa    -0.744151        0.855952         1.85437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18005576     iterations=    12 aa     0.719326        -1.87092        -1.19102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30431909     iterations=     7 aa      1.76148       -0.230469       -0.469969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88909526     iterations=    13 aa     -1.45765       -0.112823        -2.29579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33385624     iterations=    10 aa    -0.210950        0.397769E-01    0.895076    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.60932434     iterations=    17 aa     0.793485       -0.589280        0.318472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01317589     iterations=    15 aa     -1.10317        0.503215        -2.17713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95901959     iterations=     9 aa     0.814765        -1.79771         2.08091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21761755     iterations=    21 aa      2.16885       -0.331637        -1.28148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93212888     iterations=     7 aa     0.283769        -2.20532        0.483647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69099898     iterations=    14 aa     0.498943E-01    -2.12934       -0.203363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62984781     iterations=    11 aa      1.55270        -1.51833        0.833151E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93212888     iterations=     6 aa     0.423000        0.865831       -0.279265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95901959     iterations=     6 aa     -1.30554       -0.743116       -0.153748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01317589     iterations=     9 aa      2.19079        0.514852       -0.605443    
guidesymopt> BEST orientation guidesym value     -21.60932434     for aa     0.7934845198       -0.5892797760        0.3184715553     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9884108     RMS=    0.6532068585E-02
guidesymcheck> mean and sd:         0.3134171088        0.3619232428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8633082484        1.8633082484       -3.6195098913
guidesymcheck> mean and sd:         0.3099040677        0.3398214321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4517608447        2.4926664623       -3.5476942726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45816 E=    -119.757785974315     steps=  100 RMS= 0.76743E-02 Markov E=    -121.988410790510     t=     2771.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45817 E=    -121.315321232209     steps=  104 RMS= 0.64557E-02 Markov E=    -121.988410790510     t=     2771.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45818 E=    -121.402523129201     steps=  259 RMS= 0.60290E-02 Markov E=    -121.988410790510     t=     2771.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45819 E=    -119.996046486391     steps=   99 RMS= 0.74855E-02 Markov E=    -121.988410790510     t=     2771.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45820 E=    -121.350761319413     steps=   77 RMS= 0.63776E-02 Markov E=    -121.988410790510     t=     2771.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45821 E=    -119.156101001346     steps=  143 RMS= 0.59305E-02 Markov E=    -121.988410790510     t=     2771.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45822 E=    -121.988730396956     steps=   54 RMS= 0.48750E-02 Markov E=    -121.988410790510     t=     2771.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45823 E=    -119.751682420614     steps=  103 RMS= 0.42912E-02 Markov E=    -121.988730396956     t=     2771.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45824 E=    -120.145879255807     steps=   93 RMS= 0.56453E-02 Markov E=    -121.988730396956     t=     2771.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45825 E=    -120.718725590638     steps=   95 RMS= 0.66787E-02 Markov E=    -121.988730396956     t=     2771.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45826 E=    -119.907342431048     steps=   84 RMS= 0.70687E-02 Markov E=    -121.988730396956     t=     2771.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45827 E=    -121.988171430346     steps=   71 RMS= 0.79085E-02 Markov E=    -121.988730396956     t=     2771.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45828 E=    -121.217616597985     steps=   66 RMS= 0.65568E-02 Markov E=    -121.988171430346     t=     2771.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45829 E=    -121.420626626470     steps=   87 RMS= 0.78605E-02 Markov E=    -121.988171430346     t=     2772.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45830 E=    -121.988818824865     steps=   47 RMS= 0.61228E-02 Markov E=    -121.988171430346     t=     2772.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45831 E=    -120.799681569190     steps=   78 RMS= 0.60988E-02 Markov E=    -121.988818824865     t=     2772.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45832 E=    -121.431257059796     steps=   85 RMS= 0.59203E-02 Markov E=    -121.988818824865     t=     2772.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45833 E=    -121.209866347955     steps=   95 RMS= 0.69032E-02 Markov E=    -121.988818824865     t=     2772.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45834 E=    -121.988254885882     steps=   64 RMS= 0.72776E-02 Markov E=    -121.988818824865     t=     2772.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45835 E=    -119.243294342575     steps=   85 RMS= 0.73219E-02 Markov E=    -121.988254885882     t=     2772.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45836 E=    -121.466946400263     steps=   72 RMS= 0.71180E-02 Markov E=    -121.988254885882     t=     2772.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45837 E=    -121.223677890043     steps=   81 RMS= 0.72446E-02 Markov E=    -121.988254885882     t=     2772.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45838 E=    -121.280167854079     steps=   64 RMS= 0.60957E-02 Markov E=    -121.988254885882     t=     2772.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45839 E=    -121.867698989146     steps=   93 RMS= 0.59595E-02 Markov E=    -121.988254885882     t=     2772.4
guidesymopt> initial guidesym value for identity orientation=    -19.95538702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52073114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78917113     iterations=     9 aa     0.189481         1.14009       -0.683992    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52073114     iterations=    23 aa     -2.35143       -0.474440         1.08910    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.52073114     iterations=    18 aa      1.08647        0.980447         2.73029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92313609     iterations=     8 aa    -0.569045       -0.383522E-01    0.285640    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52073114     iterations=    21 aa     0.268755       -0.985974       -0.902443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91890126     iterations=    12 aa      2.78329       -0.927567       -0.366539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90169416     iterations=    11 aa     -2.12886       -0.665378       -0.554499    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00737776     iterations=    12 aa    -0.583407        -1.51857        0.663183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19261705     iterations=    10 aa     0.551865       -0.448641        -1.75830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92117046     iterations=    11 aa     -1.48069       -0.359909       -0.622272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03206737     iterations=     9 aa    -0.653609        0.892618         1.71698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16759315     iterations=     8 aa     0.481171         1.48306       -0.812997    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.52073114     iterations=    15 aa     -1.28957         1.73406       -0.138131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98913147     iterations=     9 aa     0.122759       -0.255781        -2.39666    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.52073114     iterations=    13 aa     -2.33288       -0.156396        0.964608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90169416     iterations=    13 aa      1.69940        -2.08829         1.40392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03166875     iterations=     8 aa      1.15591        0.855763        -1.21393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90169416     iterations=     5 aa      1.10642       -0.192129        -1.76309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16759315     iterations=     9 aa     0.772680        -1.46524        0.442515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23628316     iterations=     7 aa    -0.255928         1.53859        -1.76990    
guidesymopt> BEST orientation guidesym value     -21.52073114     for aa     -2.332880564       -0.1563955037        0.9646075554     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8676990     RMS=    0.5959543459E-02
guidesymcheck> mean and sd:         0.3292708792        0.3494769113 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5260748582        1.5260748582       -3.4356933304
guidesymcheck> mean and sd:         0.3285438687        0.3631357124 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.9443634005        2.5073622757       -3.5544405623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45840 E=    -121.717794289390     steps=   73 RMS= 0.70537E-02 Markov E=    -121.867698989146     t=     2772.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45841 E=    -121.238995152228     steps=   96 RMS= 0.57939E-02 Markov E=    -121.867698989146     t=     2772.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45842 E=    -120.353800534444     steps=   86 RMS= 0.74738E-02 Markov E=    -121.867698989146     t=     2772.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45843 E=    -121.188814781803     steps=  124 RMS= 0.55080E-02 Markov E=    -121.867698989146     t=     2772.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45844 E=    -121.988847124707     steps=  113 RMS= 0.45106E-02 Markov E=    -121.867698989146     t=     2772.7
guidesymopt> initial guidesym value for identity orientation=    -19.93796942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61732725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.61732725     iterations=     8 aa     -2.23317        -1.33073         1.35763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86209914     iterations=     8 aa     -2.06600       -0.395392E-01    -1.27121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98725716     iterations=     8 aa     -1.94921        -1.01051       -0.367441    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.61732725     iterations=    19 aa     0.961115       -0.336686        0.867792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12642890     iterations=    13 aa     -2.52690       -0.898843E-01   -0.193263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22503902     iterations=     6 aa      1.50034         1.52816         1.50709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92500397     iterations=     9 aa    -0.209199        -1.00483         1.11031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98435368     iterations=    10 aa     -1.40269        0.886274       -0.636114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92500397     iterations=    15 aa      1.16065         1.85370        0.286352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98725716     iterations=    12 aa      1.11355       -0.698218        -2.44065    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.61732725     iterations=    15 aa      1.14809        0.434992         2.11375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36221712     iterations=    10 aa    -0.108283E-01    -1.81962         2.15715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36221712     iterations=    14 aa      1.19474        -1.72686        -1.59409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22503902     iterations=     7 aa      1.58982       -0.903642       -0.248259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98725716     iterations=     7 aa      1.12587       -0.339748        -1.98413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92500397     iterations=     9 aa     -1.05405       -0.294597E-01    -1.33928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98435368     iterations=    10 aa      1.45002        0.656700        0.908659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36415187     iterations=    10 aa     -1.05626        -2.87769       -0.306831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09963108     iterations=     9 aa     0.875497E-01   -0.169210       -0.228067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09053659     iterations=    10 aa    -0.166842       -0.558773       -0.525038    
guidesymopt> BEST orientation guidesym value     -21.61732725     for aa      1.080823190        0.9978702519         2.746907228     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9888471     RMS=    0.4510646586E-02
guidesymcheck> mean and sd:         0.3129588304        0.3591129428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8594978472        1.8594978472       -3.6229370684
guidesymcheck> mean and sd:         0.3101701081        0.3388492429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4437069806        2.5396833868       -3.5545069375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45845 E=    -121.787844679905     steps=   88 RMS= 0.68053E-02 Markov E=    -121.988847124707     t=     2772.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45846 E=    -121.988509535005     steps=   52 RMS= 0.76067E-02 Markov E=    -121.988847124707     t=     2772.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45847 E=    -121.891839236692     steps=   51 RMS= 0.79027E-02 Markov E=    -121.988509535005     t=     2772.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45848 E=    -118.804391559857     steps=   84 RMS= 0.66416E-02 Markov E=    -121.988509535005     t=     2772.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45849 E=    -121.636358960446     steps=   98 RMS= 0.43774E-02 Markov E=    -121.988509535005     t=     2773.0
guidesymopt> initial guidesym value for identity orientation=    -20.06975623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.00618239    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.00618239     iterations=    11 aa     -2.16966        -1.52835         1.38052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99793784     iterations=     7 aa      2.74063        0.904726       -0.592771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96024470     iterations=    11 aa     -1.51454        0.847220         3.18647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12395307     iterations=    10 aa    -0.873391        0.249873       -0.666190E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21753575     iterations=    11 aa     0.402414       -0.554345        -1.77517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95974980     iterations=    12 aa     -1.91921         2.02608         1.47019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16432581     iterations=    12 aa     0.996105        -1.69693         1.04439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11375527     iterations=    17 aa      1.65137         1.17033         1.29449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12395307     iterations=    16 aa    -0.913000        0.581287E-01    0.393314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96024470     iterations=    11 aa      1.09896       -0.174922        -1.71858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96024470     iterations=    15 aa     0.938222        0.333405       -0.815731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31235465     iterations=    12 aa    -0.103822       -0.179611        -3.00521    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.00618239     iterations=    13 aa     0.890020       -0.429849        0.635454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80616600     iterations=     8 aa     -1.15333        -2.23699        -1.28224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95974980     iterations=    16 aa     -1.06728        0.379225E-01    -1.42582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31235465     iterations=    15 aa     -2.85621        -1.09018        0.171737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11375527     iterations=    19 aa    -0.526901         1.40015        -1.46373    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.00618239     iterations=    11 aa     -2.14389        -1.59727         1.39624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96024470     iterations=    18 aa     0.575223        0.779573        0.276074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29540110     iterations=     8 aa     -1.30860       -0.403714        0.125142    
guidesymopt> BEST orientation guidesym value     -22.00618239     for aa     -2.169664357        -1.528348706         1.380524963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6363590     RMS=    0.4377445671E-02
guidesymcheck> mean and sd:         0.2882348941        0.3288451895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5620037435        1.5620037435       -3.1760119436
guidesymcheck> mean and sd:         0.2958051557        0.3496268415 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.3757072894        1.7208706434       -3.1911729412
      41        1.7509556452        2.4622979577       -3.7321421377
guidesymcheck> suggest replacing atom       41 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45850 E=     -120.9325008788 steps=   62 RMS= 0.70132E-02                               t=     2773.1
guidesymcheck> suggest replacing atom       24 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45851 E=     -120.7984422820 steps=   71 RMS= 0.75257E-02                               t=     2773.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45852 E=    -120.934926391474     steps=   59 RMS= 0.62780E-02 Markov E=    -121.636358960446     t=     2773.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45853 E=    -121.619195496169     steps=   62 RMS= 0.63047E-02 Markov E=    -121.636358960446     t=     2773.2
guidesymopt> initial guidesym value for identity orientation=    -20.13961166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38802280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91365083     iterations=    18 aa      1.87378         2.17780         1.51401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30152722     iterations=    15 aa      1.17667        0.968229       -0.185353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38802280     iterations=     6 aa     0.930931E-01   -0.101083        0.854991E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91365083     iterations=    11 aa    -0.987561        0.270360         1.01965    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95003643     iterations=    16 aa    -0.828585       -0.507059       -0.365347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95937896     iterations=     8 aa    -0.755688       -0.152498        0.492354    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95003643     iterations=    13 aa     -1.09667        0.273381        -1.80515    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07380844     iterations=    15 aa     0.363874        0.918458        0.792249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38802280     iterations=    14 aa    -0.990133         2.84507       -0.742767E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.83329667     iterations=    18 aa     -2.03205        -1.84129         1.45404    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.83329667     iterations=    15 aa      1.12346        0.634671         2.34835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23166788     iterations=     9 aa     0.374938         1.68228        -1.13511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00945287     iterations=    11 aa     0.525872E-01    0.437205         1.25920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95003643     iterations=    14 aa      2.22426        0.365997       -0.651859    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21346563     iterations=    11 aa     0.687559         1.54782        -1.00280    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.83329667     iterations=    16 aa    -0.495766        -1.12355        -2.15011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34035821     iterations=    10 aa     0.576560       -0.269922         2.57778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87615501     iterations=     8 aa    -0.936733        0.273064       -0.893443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95003643     iterations=    11 aa     0.204747         2.29109        0.807601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13232040     iterations=    15 aa     0.986802         1.64253         1.15491    
guidesymopt> BEST orientation guidesym value     -21.83329667     for aa    -0.4957656249        -1.123548723        -2.150112744     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.6191955     RMS=    0.6304691394E-02
guidesymcheck> mean and sd:         0.3222572830        0.3442673909 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6933691304        1.6933691304       -3.5748009144
guidesymcheck> mean and sd:         0.3000305026        0.2900011876 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45854 E=    -121.650692193328     steps=   75 RMS= 0.45230E-02 Markov E=    -121.619195496169     t=     2773.2
guidesymopt> initial guidesym value for identity orientation=    -20.21671583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66835629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05597664     iterations=    10 aa      1.81378        -2.17941        -1.47829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26691455     iterations=     7 aa      1.66250        0.256792        -1.95640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16545799     iterations=     7 aa     -1.57488       -0.560228        0.742731    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05597664     iterations=    16 aa     -1.10086        0.381495        -1.97589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01469293     iterations=    18 aa     -1.57849        -1.48666       -0.143838E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40012239     iterations=    12 aa     -2.48619         1.39159        -1.27733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20167304     iterations=     7 aa     -1.08330        -1.25242         1.97198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86027779     iterations=    16 aa     0.960331        -1.78067        0.352787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10880830     iterations=    19 aa     0.109949         1.24426        -2.52007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23960275     iterations=     9 aa    -0.273484       -0.334370       -0.180021E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10023218     iterations=    14 aa     0.358180       -0.585310        -1.80154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35489384     iterations=    14 aa    -0.658388        0.139104E-02    -2.69081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.66835629     iterations=     9 aa    -0.809517         2.05372       -0.459601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94595567     iterations=    14 aa    -0.509642        -1.04275         1.55183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20167304     iterations=    12 aa     -1.18709        -1.03955         1.76253    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86027779     iterations=     7 aa     -1.04815        0.676544         1.37429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34168066     iterations=    16 aa     0.950370E-01    -1.76699         1.23638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01469293     iterations=     9 aa     -2.32848        0.724960        -1.13170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42039688     iterations=     9 aa     0.124531       -0.583266E-01    0.936116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21501534     iterations=     9 aa     0.490088        -1.03883        0.415529    
guidesymopt> BEST orientation guidesym value     -21.66835629     for aa    -0.8095169776         2.053722605       -0.4596012286     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6506922     RMS=    0.4523044354E-02
guidesymcheck> mean and sd:         0.3304296047        0.3199851166 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3535489280        0.3654776494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6532446896        2.3547709503       -3.5257012645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45855 E=    -120.736741008570     steps=  107 RMS= 0.61528E-02 Markov E=    -121.650692193328     t=     2773.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45856 E=    -120.554114729426     steps=   82 RMS= 0.77766E-02 Markov E=    -121.650692193328     t=     2773.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45857 E=    -120.799099894221     steps=   96 RMS= 0.51153E-02 Markov E=    -121.650692193328     t=     2773.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45858 E=    -121.103202086672     steps=   69 RMS= 0.75725E-02 Markov E=    -121.650692193328     t=     2773.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45859 E=    -121.054005549541     steps=   90 RMS= 0.65293E-02 Markov E=    -121.650692193328     t=     2773.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45860 E=    -120.322937019419     steps=   74 RMS= 0.73056E-02 Markov E=    -121.650692193328     t=     2773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45861 E=    -121.651448710441     steps=   61 RMS= 0.75934E-02 Markov E=    -121.650692193328     t=     2773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45862 E=    -120.143844073362     steps=   59 RMS= 0.79157E-02 Markov E=    -121.651448710441     t=     2773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45863 E=    -120.019402098642     steps=   71 RMS= 0.79020E-02 Markov E=    -121.651448710441     t=     2773.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45864 E=    -120.637267343790     steps=   96 RMS= 0.70126E-02 Markov E=    -121.651448710441     t=     2773.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45865 E=    -121.652020138691     steps=   71 RMS= 0.62820E-02 Markov E=    -121.651448710441     t=     2773.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45866 E=    -121.651985753482     steps=   69 RMS= 0.54764E-02 Markov E=    -121.652020138691     t=     2773.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45867 E=    -120.760554434620     steps=   90 RMS= 0.62878E-02 Markov E=    -121.651985753482     t=     2773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45868 E=    -121.560638623954     steps=   93 RMS= 0.72941E-02 Markov E=    -121.651985753482     t=     2773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45869 E=    -121.561652638230     steps=   68 RMS= 0.55206E-02 Markov E=    -121.651985753482     t=     2774.0
guidesymopt> initial guidesym value for identity orientation=    -19.48759688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41018170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57774014     iterations=    17 aa     0.410761         1.18540        -2.03321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50395212     iterations=    24 aa      1.16109       -0.591949        -2.31269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75873014     iterations=    17 aa    -0.515202         1.30818        0.960378    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95863828     iterations=     9 aa     0.432490         1.69871        -2.30652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57774014     iterations=     8 aa     0.145462        -2.24338       -0.846391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57774014     iterations=    17 aa      1.79397        -1.14852        0.235352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33299693     iterations=    10 aa     0.925134        -1.08681         2.72148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57774014     iterations=    16 aa    -0.824968        0.605536        0.246086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57774014     iterations=    11 aa    -0.449573        -2.31305        -1.10582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50395212     iterations=     7 aa    -0.735135         1.10650         2.38384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10555735     iterations=     7 aa     0.303405         1.28006        -2.71880    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41018170     iterations=    12 aa      2.58807         1.54134        -1.52331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33299693     iterations=    16 aa     0.863367        -1.09886         2.65859    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41018170     iterations=     7 aa     -1.00888         1.95622       -0.357156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10555735     iterations=     8 aa    -0.531429        0.812446        -1.28234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57774014     iterations=    19 aa      2.00642         1.77001         1.49267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66108210     iterations=     7 aa     -1.22394         1.00894        0.509436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33299693     iterations=     8 aa      2.19908        0.445304       -0.608683    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41018170     iterations=    14 aa    -0.432620        -1.11720        -2.10310    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.41018170     iterations=    12 aa    -0.757685        -1.09201        -2.50579    
guidesymopt> BEST orientation guidesym value     -21.41018170     for aa      2.588066647         1.541342909        -1.523311738     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5616526     RMS=    0.5520579748E-02
guidesymcheck> mean and sd:         0.3271025424        0.2890678369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4160039541        1.4160039541       -3.6250393733
guidesymcheck> mean and sd:         0.3275518251        0.2836861232 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.1794850788        1.6057785450       -3.3273310914
      11        1.1869615364        1.2263194413       -3.4925227406
guidesymcheck> suggest replacing atom       11 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45870 E=     -120.1475640963 steps=   56 RMS= 0.52726E-02                               t=     2774.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45871 E=     -121.1163026785 steps=   86 RMS= 0.64165E-02                               t=     2774.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45872 E=    -121.346329761926     steps=  113 RMS= 0.64556E-02 Markov E=    -121.561652638230     t=     2774.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45873 E=    -121.045599398595     steps=   85 RMS= 0.69873E-02 Markov E=    -121.561652638230     t=     2774.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45874 E=    -121.383353525086     steps=  110 RMS= 0.65798E-02 Markov E=    -121.561652638230     t=     2774.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45875 E=    -121.074634590683     steps=   92 RMS= 0.78708E-02 Markov E=    -121.561652638230     t=     2774.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45876 E=    -121.560623793583     steps=   69 RMS= 0.77564E-02 Markov E=    -121.561652638230     t=     2774.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45877 E=    -120.838098112246     steps=  100 RMS= 0.75303E-02 Markov E=    -121.560623793583     t=     2774.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45878 E=    -121.746915774942     steps=   94 RMS= 0.78652E-02 Markov E=    -121.560623793583     t=     2774.4
guidesymopt> initial guidesym value for identity orientation=    -19.97116603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79594818    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.79594818     iterations=    17 aa     0.797826       -0.557348        0.337775    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.79594818     iterations=    17 aa     -2.35132       -0.655780         1.12293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.79594818     iterations=    18 aa      1.11549        0.266436         1.86744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10720350     iterations=     9 aa     0.502995        -1.92727         2.47398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.79594818     iterations=    23 aa     -2.14239        0.627357        0.571373    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.79594818     iterations=    15 aa     0.250832       -0.979655       -0.967082    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26422181     iterations=    13 aa     -1.21312        -1.40348       -0.726370    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.79594818     iterations=    11 aa    -0.288744         2.25194       -0.722413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80433165     iterations=    16 aa    -0.270869         1.12135         1.79351    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.79594818     iterations=    12 aa     0.336229E-01    -1.05662        -1.36419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80433165     iterations=    14 aa      1.93306        -1.93999         1.47161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26422181     iterations=     8 aa      1.53991        -1.36938         1.42164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30194927     iterations=     8 aa    -0.780931E-01    0.228626        -1.17879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09930136     iterations=     7 aa    -0.632868       -0.981474         2.24796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91412935     iterations=    13 aa      1.59351        0.940393        -1.58152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95984864     iterations=    11 aa      1.50184         1.58018        0.805510E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17772250     iterations=     6 aa     0.197260        0.490753E-01     2.41599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91412935     iterations=    10 aa     -1.85486        0.624600         1.81333    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.79594818     iterations=    14 aa    -0.641491        -1.10509        -2.34392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90534469     iterations=     8 aa     -3.01042        0.869132E-01   -0.180774    
guidesymopt> BEST orientation guidesym value     -21.79594818     for aa     -2.351318819       -0.6557800176         1.122932918     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.7469158     RMS=    0.7865229641E-02
guidesymcheck> mean and sd:         0.3138984673        0.3076664834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3525710910        1.3525710910       -3.6252989360
guidesymcheck> mean and sd:         0.3057523551        0.2901944023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.1957263587        1.8664301048       -3.5592164675
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45879 E=    -121.328834467277     steps=  183 RMS= 0.53416E-02 Markov E=    -121.746915774942     t=     2774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45880 E=    -121.747593593944     steps=   66 RMS= 0.72860E-02 Markov E=    -121.746915774942     t=     2774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45881 E=    -120.758554749139     steps=   81 RMS= 0.69714E-02 Markov E=    -121.747593593944     t=     2774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45882 E=    -120.872799610139     steps=  105 RMS= 0.69924E-02 Markov E=    -121.747593593944     t=     2774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45883 E=    -120.751372644948     steps=   63 RMS= 0.66043E-02 Markov E=    -121.747593593944     t=     2774.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45884 E=    -121.264312849590     steps=   54 RMS= 0.70951E-02 Markov E=    -121.747593593944     t=     2774.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45885 E=    -121.459584606989     steps=  164 RMS= 0.58605E-02 Markov E=    -121.747593593944     t=     2774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45886 E=    -121.044446162452     steps=  100 RMS= 0.54185E-02 Markov E=    -121.747593593944     t=     2774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45887 E=    -121.393794552697     steps=   93 RMS= 0.76636E-02 Markov E=    -121.747593593944     t=     2775.0
guidesymopt> initial guidesym value for identity orientation=    -20.07252561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.06754751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01883544     iterations=     9 aa     0.181290       -0.414877         1.00444    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.06754751     iterations=     9 aa     0.307074         2.36659       -0.975324    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01897631     iterations=    17 aa    -0.815645         1.03518       -0.821825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03985844     iterations=     9 aa      1.20984       -0.521418       -0.157477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99647222     iterations=     7 aa      1.08485        -1.68956        0.205324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41873994     iterations=     8 aa     -1.00075         1.37857        -1.86635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96018068     iterations=     8 aa     -2.09500       -0.350252        0.114116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84103710     iterations=    10 aa    -0.162343        -2.33237       -0.461714E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12955984     iterations=     6 aa     -2.88471        -1.09058        0.142494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41873994     iterations=    14 aa      1.08228         1.52629         1.04865    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.06754751     iterations=     7 aa     -2.22724        -1.37706         1.31055    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78190449     iterations=    14 aa    -0.150237E-01     1.12691        -1.36846    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.06754751     iterations=    12 aa     -1.94270        -2.02800         1.44498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94592037     iterations=    14 aa     0.333324         1.64426        -1.10747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50124330     iterations=     9 aa    -0.451711         1.04236         2.69002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57516017     iterations=    11 aa     -1.75041       -0.877317        -1.27545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41873994     iterations=    10 aa     -1.16467       -0.824906        0.653684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41873994     iterations=     7 aa     -1.36196        0.563038        -1.01258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09515240     iterations=    13 aa     0.839284         1.59047       -0.955412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02520489     iterations=    10 aa     0.249273E-01     2.34793        0.870791    
guidesymopt> BEST orientation guidesym value     -22.06754751     for aa     -1.942698011        -2.028004253         1.444980703     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3937946     RMS=    0.7663586789E-02
guidesymcheck> mean and sd:         0.2655724190        0.2767029321 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2662736231        0.2819305414 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45888 E=    -120.889429983282     steps=   74 RMS= 0.64803E-02 Markov E=    -121.393794552697     t=     2775.1
guidesymopt> initial guidesym value for identity orientation=    -19.98657660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88722888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60312593     iterations=    30 aa    -0.139062        -2.27088       -0.941511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05809827     iterations=    11 aa      2.11845       -0.317041E-01    0.500704    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.88722888     iterations=     8 aa    -0.721338        -1.08845        -2.48454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55471672     iterations=     7 aa      1.04330        -2.09654         1.15351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40833183     iterations=    13 aa      1.25522        -1.69525        -1.60613    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.88722888     iterations=     7 aa    -0.677480         2.13820       -0.544997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45580828     iterations=    10 aa     -2.42963         1.05377        -2.16925    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.88722888     iterations=    26 aa     0.742335       -0.599899        0.173948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45580828     iterations=     8 aa    -0.934925        -1.50920       -0.532670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45847184     iterations=    13 aa    -0.489613E-01    0.330873        -1.40483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05809827     iterations=    14 aa    -0.124549         1.25534        -1.85489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46315991     iterations=    17 aa     0.820887       -0.825175        -2.46399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04915637     iterations=     9 aa      1.63792        -1.83675       -0.771427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23824869     iterations=    10 aa      1.57823         1.43447        -1.35283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75629409     iterations=    13 aa     0.344051        -2.31738        0.998692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97562171     iterations=    15 aa     -1.47381         2.23125         1.35009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10453751     iterations=    12 aa     -2.89605        0.943763       -0.217119E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60312593     iterations=     8 aa     0.147699         1.15372        -1.60530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98748162     iterations=     7 aa     -1.29299       -0.549352E-01    0.758331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75629409     iterations=    12 aa      1.10217       -0.952205        -2.68900    
guidesymopt> BEST orientation guidesym value     -21.88722888     for aa    -0.7213376091        -1.088454650        -2.484539723     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8894300     RMS=    0.6480259475E-02
guidesymcheck> mean and sd:         0.2914155526        0.2908015213 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2876319894        0.2847387992 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45889 E=    -120.556776147228     steps=  108 RMS= 0.66759E-02 Markov E=    -120.889429983282     t=     2775.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45890 E=    -120.302997233209     steps=  142 RMS= 0.66367E-02 Markov E=    -120.889429983282     t=     2775.2
guidesymopt> initial guidesym value for identity orientation=    -19.77307185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46647905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25705179     iterations=    11 aa     -1.48737        -1.70989        0.338439    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46647905     iterations=    12 aa     0.851039        0.517289       -0.591882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86612043     iterations=     7 aa    -0.135881E-01     1.44917        -1.36469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76974312     iterations=    14 aa     0.238530       -0.960858        -1.02078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89348391     iterations=    11 aa     0.550073        -2.45476        0.482967E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07400769     iterations=     5 aa      1.22996       -0.819090         1.65132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93500731     iterations=     7 aa      2.38309        0.690601        -1.80421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90789022     iterations=     5 aa     -2.49694       -0.864982        0.388566E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46647905     iterations=    10 aa      1.17134       -0.439611        -2.20921    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76974312     iterations=    24 aa     0.263550       -0.949473       -0.970532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78612047     iterations=    12 aa     0.426216        0.367106         1.95960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10344355     iterations=    10 aa    -0.965155         1.13575        -1.07554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76361498     iterations=    11 aa     -2.35351       -0.818697        -1.25724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47126737     iterations=    18 aa     0.108491        -1.03837         1.64057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10344355     iterations=    11 aa      1.75025       -0.534813E-02    0.306448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47126737     iterations=    20 aa      2.38690       -0.701948        -1.08008    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76974312     iterations=     9 aa     0.726559       -0.603079        0.149669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47126737     iterations=    14 aa    -0.774973         2.38158         1.10551    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76974312     iterations=    11 aa     -2.36456       -0.264789        0.939357    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76974312     iterations=     7 aa      1.04604        0.822169         2.58630    
guidesymopt> BEST orientation guidesym value     -20.76974312     for aa      1.046037823        0.8221685937         2.586300391     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3029972     RMS=    0.6636677675E-02
guidesymcheck> mean and sd:         0.4205364486        0.3908428521 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7769049147        1.7769049147       -3.3477287805
guidesymcheck> mean and sd:         0.4412294713        0.4068219434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7655810485        3.5424859632       -3.3477287805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45891 E=    -120.295966669558     steps=  101 RMS= 0.65339E-02 Markov E=    -120.302997233209     t=     2775.3
guidesymopt> initial guidesym value for identity orientation=    -19.80281669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68179841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11209904     iterations=     9 aa    -0.404062         1.07276       -0.110034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56261345     iterations=    12 aa    -0.172984         1.14089        -1.27937    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68179841     iterations=    12 aa     0.252602        0.954082        0.781533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15212396     iterations=    13 aa      1.78146       -0.229502         2.35731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56261345     iterations=    17 aa      2.22396        0.549599         1.09913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05899406     iterations=     7 aa    -0.618945         1.77672        -2.08131    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02675069     iterations=     8 aa     -1.79180        -2.49883       -0.456928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11209904     iterations=     8 aa    -0.745683        0.887321        0.490934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14011124     iterations=    10 aa      1.05544        -1.99247         1.57567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64246822     iterations=    11 aa    -0.965253       -0.337398       -0.964323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06593139     iterations=     9 aa      2.33511       -0.494415         2.02157    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39123855     iterations=    16 aa      1.01783       -0.129539         1.15640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14011124     iterations=     9 aa    -0.933637         1.39341         2.20902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99913663     iterations=     7 aa     0.387406E-01    -1.09011        0.443659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64246822     iterations=    19 aa     0.825297         2.02413        0.367388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56261345     iterations=    14 aa     -1.09244        -1.05288         2.55918    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39123855     iterations=    10 aa    -0.495132E-01    -1.08283        -1.57010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68179841     iterations=    19 aa      1.14636       -0.296558        -2.06853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08554130     iterations=    11 aa     0.889359        -1.70587        -1.20289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68179841     iterations=    13 aa     -2.21963       -0.523695       -0.723373    
guidesymopt> BEST orientation guidesym value     -21.39123855     for aa    -0.4951318885E-01    -1.082830065        -1.570104514     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2959667     RMS=    0.6533942255E-02
guidesymcheck> mean and sd:         0.3392274146        0.3382009279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4997899538        1.4997899538       -2.7971366892
guidesymcheck> mean and sd:         0.3544716577        0.3585924477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4997899538        2.0175875665       -3.4054387719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45892 E=    -120.295373245943     steps=  134 RMS= 0.70428E-02 Markov E=    -120.295966669558     t=     2775.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45893 E=    -119.616965356691     steps=  163 RMS= 0.55868E-02 Markov E=    -120.295373245943     t=     2775.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45894 E=    -119.900795218586     steps=   94 RMS= 0.63084E-02 Markov E=    -120.295373245943     t=     2775.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45895 E=    -119.919914165297     steps=  132 RMS= 0.73345E-02 Markov E=    -120.295373245943     t=     2775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45896 E=    -118.176774883035     steps=   76 RMS= 0.76026E-02 Markov E=    -120.295373245943     t=     2775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45897 E=    -119.201082791826     steps=   96 RMS= 0.74627E-02 Markov E=    -120.295373245943     t=     2775.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45898 E=    -120.236600107329     steps=  125 RMS= 0.58152E-02 Markov E=    -120.295373245943     t=     2775.8
guidesymopt> initial guidesym value for identity orientation=    -20.08149798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60721603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21917035     iterations=    12 aa      1.43286         1.02383         2.25458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20769465     iterations=     7 aa     -2.02358         1.59022        0.702962E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24893432     iterations=    16 aa     0.526415       -0.782446       -0.418054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32012149     iterations=    16 aa     -1.49037       -0.140525       -0.533723E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24893432     iterations=    10 aa     0.777248       -0.527136        0.290257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02457796     iterations=     7 aa     -2.73978       -0.652999       -0.822442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49217254     iterations=    10 aa    -0.769932        -2.05995        0.661262    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20851302     iterations=    13 aa     0.318884E-01     1.41668        0.169273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32012149     iterations=    20 aa      1.17466        -1.49113        -1.51172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99244120     iterations=    14 aa     0.195031         2.25821        0.799998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12358859     iterations=     8 aa      1.07243         1.82329        -1.02317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99244120     iterations=    23 aa      2.08554        0.690470       -0.521523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32652053     iterations=     8 aa     0.411841       -0.526966         1.06401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32652053     iterations=     9 aa     0.459815       -0.500133         1.21785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32652053     iterations=     9 aa     0.105435         2.50762       -0.126707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54257753     iterations=    19 aa     0.895826        0.283094        -1.11522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04573922     iterations=    10 aa     -1.59556         1.02245        -1.87713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54257753     iterations=    25 aa     -2.35536       -0.358143       -0.775491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04477260     iterations=    10 aa     -1.49514       -0.516617        0.972831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99244120     iterations=    11 aa     -1.13800        0.316127        -1.88806    
guidesymopt> BEST orientation guidesym value     -21.24893432     for aa     0.7772476982       -0.5271361085        0.2902572098     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2366001     RMS=    0.5815214221E-02
guidesymcheck> mean and sd:         0.3937716938        0.3676018457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8990018415        1.8990018415       -3.7392352830
guidesymcheck> mean and sd:         0.3849127475        0.3328404283 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45899 E=    -120.521797970675     steps=  146 RMS= 0.76433E-02 Markov E=    -120.236600107329     t=     2776.0
guidesymopt> initial guidesym value for identity orientation=    -19.82530562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89146472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.94324219     iterations=     8 aa     -1.12365         1.99124        0.862341    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48703631     iterations=    10 aa    -0.370146         1.02015         2.03061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93623228     iterations=     9 aa     -1.40798         2.47102       -0.292487    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75988184     iterations=    19 aa     0.493071E-01    -1.01661        -1.32992    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75988184     iterations=     7 aa      1.07796        0.214036         1.82295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43043058     iterations=    12 aa    -0.913024        -1.17713         2.85622    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93623228     iterations=    22 aa     0.331841        0.281836         2.23916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89146472     iterations=    16 aa     -2.24781        -2.21295        0.106751    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79298010     iterations=    10 aa    -0.936985       -0.396228       -0.676894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83314128     iterations=     8 aa    -0.598491       -0.281694         1.48009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77883580     iterations=     5 aa     -1.43106       -0.447478        0.340338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48703631     iterations=    13 aa    -0.648420        -2.20723        0.495622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66611117     iterations=     6 aa     -1.26649         1.85211         2.07928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84200821     iterations=     9 aa     -1.63893        0.319218         1.32376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48703631     iterations=    11 aa    -0.663149         3.33479        -1.31967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43043058     iterations=     7 aa    -0.206872         1.00892        -1.21795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01383630     iterations=     9 aa     0.610470        0.698300E-01   -0.313920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73250972     iterations=    14 aa      1.83553         1.89863       -0.312016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95719141     iterations=    11 aa     0.253500       -0.611303        -2.85528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75674474     iterations=    11 aa     0.597039        0.127931        0.987338    
guidesymopt> BEST orientation guidesym value     -20.79298010     for aa    -0.9369852875       -0.3962280405       -0.6768935031     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5217980     RMS=    0.7643264781E-02
guidesymcheck> mean and sd:         0.4265082120        0.3411044960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3927491213        0.3065780665 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.3195810494        1.3700310621       -3.2870995687
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45900 E=    -120.393362830872     steps=  103 RMS= 0.74006E-02 Markov E=    -120.521797970675     t=     2776.1
guidesymopt> initial guidesym value for identity orientation=    -19.72443037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27488003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68881877     iterations=    13 aa      1.06924        0.636320         2.43536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36166036     iterations=     9 aa    -0.799744        0.526538        -2.09633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78630423     iterations=     9 aa      1.32768       -0.637770E-03    0.350554    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67740562     iterations=    12 aa    -0.602474       -0.693585        0.159512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01859678     iterations=    15 aa    -0.681599         1.73129       -0.469653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89279566     iterations=     7 aa      2.21069        0.419544         1.93215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86647755     iterations=    17 aa     0.117388       -0.348269         1.96925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95015150     iterations=     8 aa    -0.376581       -0.973506       -0.174069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92416330     iterations=    10 aa     0.437629       -0.443484         2.27496    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68881877     iterations=    14 aa     -2.40159       -0.573323         1.06031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99580284     iterations=    17 aa     0.124395        0.310194        0.674454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27718188     iterations=    11 aa    -0.317967        -2.38626       -0.988295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91678329     iterations=     7 aa     -1.63768       -0.238457        0.143648    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68881877     iterations=    14 aa      1.01101       -0.491428E-01     1.39777    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68881877     iterations=    19 aa     0.403660E-01    -1.00327        -1.33652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91678329     iterations=    10 aa     -1.55315       -0.636271        0.513485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95293596     iterations=     6 aa      1.63911       -0.755941         1.48077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27718188     iterations=    10 aa    -0.699187        0.627907        0.551692E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11677335     iterations=    11 aa    -0.702301        0.798513        0.206828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80030529     iterations=     6 aa      1.76476       -0.472316        -1.47681    
guidesymopt> BEST orientation guidesym value     -20.68881877     for aa     -2.401590677       -0.5733230992         1.060305168     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3933628     RMS=    0.7400582358E-02
guidesymcheck> mean and sd:         0.4157540740        0.3015395737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4699420429        1.4699420429       -3.4360151314
guidesymcheck> mean and sd:         0.4156158843        0.3021113099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4856813665        2.9556234093       -3.4360151314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45901 E=    -119.573752408536     steps=  190 RMS= 0.71918E-02 Markov E=    -120.393362830872     t=     2776.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45902 E=    -118.428422512671     steps=  125 RMS= 0.58220E-02 Markov E=    -120.393362830872     t=     2776.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45903 E=    -120.475142563653     steps=   95 RMS= 0.72296E-02 Markov E=    -120.393362830872     t=     2776.3
guidesymopt> initial guidesym value for identity orientation=    -19.88152323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23288728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88087837     iterations=    11 aa     0.718202         1.23528       -0.626809    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58705453     iterations=    14 aa    -0.150005         2.39168        0.909378    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77504894     iterations=    11 aa      1.93043         2.02961        -1.40657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81836801     iterations=    13 aa      1.02341       -0.822768       -0.852291    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97715133     iterations=    25 aa      1.84307       -0.374028        0.537647    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77504894     iterations=    20 aa      3.23015        0.810354        -1.41993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88087837     iterations=     9 aa     -1.12003        -1.41429       -0.756923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58705453     iterations=    17 aa     0.974880E-02    -1.02403         1.51141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16361692     iterations=     9 aa      2.08341         1.64567        -1.89018    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77504894     iterations=    23 aa    -0.538074         2.21857       -0.613288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89790272     iterations=    11 aa     -2.68757       -0.388031E-01    -1.53402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82867646     iterations=     8 aa     -2.06136        0.114807        -1.53935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55427102     iterations=    27 aa     0.731963        0.521498       -0.217140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13110428     iterations=     6 aa      2.32410        -2.27710        0.443650E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08214244     iterations=    12 aa     -2.05946         1.88964       -0.583214    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77504894     iterations=    15 aa      1.06783        0.298103         1.90464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80532664     iterations=    14 aa      1.52232       -0.201363       -0.294653E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94389643     iterations=    12 aa     -1.52339         1.37107       -0.478733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86945134     iterations=    13 aa    -0.663799         1.84114        -1.98654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13110428     iterations=    13 aa     0.906329        -3.09382        0.127018    
guidesymopt> BEST orientation guidesym value     -20.77504894     for aa      1.930434577         2.029611836        -1.406572288     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4751426     RMS=    0.7229602717E-02
guidesymcheck> mean and sd:         0.4163922957        0.3951293791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.4531320209        2.4531320209       -3.8068442033
guidesymcheck> mean and sd:         0.4315700559        0.4065066589 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7429917867        1.9797809366       -3.3166351559
       2        1.8819326547        4.3350646757       -3.8068442033
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45904 E=     -119.1010430489 steps=  130 RMS= 0.69828E-02                               t=     2776.4
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45905 E=     -119.9253374947 steps=   62 RMS= 0.52162E-02                               t=     2776.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45906 E=    -119.402106656938     steps=  128 RMS= 0.72224E-02 Markov E=    -120.475142563653     t=     2776.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45907 E=    -119.372546925246     steps=  135 RMS= 0.66626E-02 Markov E=    -120.475142563653     t=     2776.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45908 E=    -119.040765804967     steps=   84 RMS= 0.74323E-02 Markov E=    -120.475142563653     t=     2776.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45909 E=    -119.241331885777     steps=   98 RMS= 0.64765E-02 Markov E=    -120.475142563653     t=     2776.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45910 E=    -119.200277817145     steps=  104 RMS= 0.74425E-02 Markov E=    -120.475142563653     t=     2776.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45911 E=    -119.824335884503     steps=  123 RMS= 0.56034E-02 Markov E=    -120.475142563653     t=     2776.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45912 E=    -119.631861835418     steps=  135 RMS= 0.59074E-02 Markov E=    -120.475142563653     t=     2777.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45913 E=    -120.476346393716     steps=   63 RMS= 0.72753E-02 Markov E=    -120.475142563653     t=     2777.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45914 E=    -119.396337320959     steps=   70 RMS= 0.73336E-02 Markov E=    -120.476346393716     t=     2777.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45915 E=    -120.787006860172     steps=  101 RMS= 0.65939E-02 Markov E=    -120.476346393716     t=     2777.1
guidesymopt> initial guidesym value for identity orientation=    -20.00828006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64246520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84389168     iterations=    10 aa     -2.01273       -0.528492        -1.97758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63736942     iterations=    15 aa      2.24207        -1.25124        -1.25522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15069020     iterations=     8 aa      2.76913         1.54061       -0.151874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04831876     iterations=     7 aa     -1.25899       -0.382615        -1.13557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89281191     iterations=    13 aa     -1.17212         1.53913         1.23572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52670431     iterations=    16 aa     -2.23043       -0.597430       -0.494953    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64246520     iterations=     8 aa      2.38447       -0.732816       -0.835281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93220415     iterations=     8 aa     0.334156       -0.901065        0.428682E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64246520     iterations=    12 aa    -0.304967       -0.816942         1.18365    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92909815     iterations=     9 aa     0.131477       -0.984451        -1.21681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64296849     iterations=    20 aa     0.840673        -2.10252       -0.198533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03204577     iterations=    14 aa     0.432334        -1.45917       -0.889138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64246520     iterations=     7 aa     0.893840         2.23066        0.592915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93398132     iterations=     7 aa     0.884780        0.275842        -2.77160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90425034     iterations=     9 aa     0.603232         1.26244        0.122359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64246520     iterations=    18 aa      2.34183       -0.966763       -0.909686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52670431     iterations=    12 aa    -0.781995        -2.17751        0.516592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52670431     iterations=    12 aa     -1.44690        -1.74172        0.153776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64296849     iterations=    12 aa      2.48939         1.13986         1.28497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64296849     iterations=    17 aa      2.43464         1.38715         1.32596    
guidesymopt> BEST orientation guidesym value     -20.92909815     for aa     0.1314765364       -0.9844511540        -1.216807858     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7870069     RMS=    0.6593911788E-02
guidesymcheck> mean and sd:         0.4305022375        0.4248831710 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7124251344        1.7124251344       -3.3361718370
       2        2.1437755460        2.1437755460       -3.8365144162
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45916 E=     -120.1926158363 steps=  111 RMS= 0.55373E-02                               t=     2777.2
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45917 E=     -120.1847094657 steps=   56 RMS= 0.57228E-02                               t=     2777.2
guidesymcheck> mean and sd:         0.4119521150        0.4249443278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.5725040400        4.7162795860       -3.8675933889
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45918 E=    -120.681994146022     steps=   79 RMS= 0.77245E-02 Markov E=    -120.787006860172     t=     2777.3
guidesymopt> initial guidesym value for identity orientation=    -19.96392703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81779342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54890409     iterations=    10 aa     0.577051        0.808129        0.506239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98109154     iterations=     8 aa     0.607492         1.92148        -1.66107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54890409     iterations=     9 aa     0.340630        0.972694         1.02326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69360567     iterations=    24 aa     0.307534        -1.10199         1.94910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03076908     iterations=    15 aa      1.59955        0.652986        -1.68278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54890409     iterations=    20 aa     -2.29188        0.480373       -0.965348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54890409     iterations=     8 aa      1.08637       -0.484706        -1.97897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69360567     iterations=     9 aa     -1.75733         2.09433         1.40404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54890409     iterations=     9 aa      2.82340        -1.44831         1.54650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03256859     iterations=     6 aa    -0.229252        0.842419         2.98959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27313055     iterations=    14 aa      1.56496        0.509211        0.548972    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84401729     iterations=     9 aa      1.07768        0.239684         1.87484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84159487     iterations=     8 aa      1.12071        -1.86992        -1.69537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87933027     iterations=    11 aa     0.812898         1.31610         1.86305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27313055     iterations=    11 aa     -1.43000        0.600012       -0.564492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81779342     iterations=    11 aa    -0.224715        0.880929       -0.790533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91440071     iterations=     8 aa      2.39641        0.407491        -1.13693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54890409     iterations=     6 aa      1.06928       -0.638195        -2.18331    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84401729     iterations=    12 aa    -0.283330         2.28557       -0.693874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91440071     iterations=    15 aa      2.14506        0.897209       -0.924343    
guidesymopt> BEST orientation guidesym value     -20.84401729     for aa    -0.2833299165         2.285568324       -0.6938740078     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6819941     RMS=    0.7724469760E-02
guidesymcheck> mean and sd:         0.4206022836        0.3875341289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.0870833497        2.0870833497       -3.8661911436
guidesymcheck> mean and sd:         0.4491012523        0.4643802985 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.9878686223        3.5124170870       -3.4650240587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45919 E=    -120.382691792213     steps=   95 RMS= 0.68317E-02 Markov E=    -120.681994146022     t=     2777.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45920 E=    -119.198713051855     steps=   92 RMS= 0.69895E-02 Markov E=    -120.681994146022     t=     2777.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45921 E=    -120.681323535817     steps=   58 RMS= 0.66357E-02 Markov E=    -120.681994146022     t=     2777.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45922 E=    -120.026096269725     steps=  102 RMS= 0.78009E-02 Markov E=    -120.681323535817     t=     2777.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45923 E=    -119.678225302620     steps=   98 RMS= 0.56615E-02 Markov E=    -120.681323535817     t=     2777.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45924 E=    -118.796720701985     steps=  130 RMS= 0.70394E-02 Markov E=    -120.681323535817     t=     2777.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45925 E=    -120.698921869216     steps=  107 RMS= 0.71933E-02 Markov E=    -120.681323535817     t=     2777.7
guidesymopt> initial guidesym value for identity orientation=    -20.16085635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78679381    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90047200     iterations=     9 aa     0.751683         2.35273        -1.09980    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89907895     iterations=     9 aa     -1.57925        -2.07356        -1.16417    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90047200     iterations=    12 aa     -2.19705        0.576986        0.605552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19222686     iterations=     8 aa     0.341391        0.972171       -0.596220    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14607854     iterations=    10 aa     -1.72323        0.803886         1.89516    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89907895     iterations=    13 aa      1.07251        0.762742        -2.77536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34154914     iterations=     8 aa    -0.223439         2.01704        -2.00894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78679381     iterations=    12 aa      1.57039        -2.53376        -1.46007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11938654     iterations=    30 aa    -0.721423         1.09696       -0.931109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17388359     iterations=     9 aa    -0.430898       -0.183197         2.12950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78679381     iterations=    14 aa      2.27906        0.316106       -0.665172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34154914     iterations=     7 aa     -1.21701         1.12132        -1.01585    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90047200     iterations=     6 aa     0.912794       -0.332003        0.851222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37381566     iterations=    10 aa     0.891773        0.407692        0.321541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11938654     iterations=    14 aa     -1.13486        -1.08991         2.02803    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90047200     iterations=     9 aa      2.13886         1.86456        -1.43878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37381566     iterations=     8 aa     0.776472       -0.904958        -2.01784    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63438274     iterations=    14 aa     -2.32548        0.603236        -1.02824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19222686     iterations=    11 aa      2.27558       -0.953121         1.26865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78679381     iterations=    17 aa     0.345227        -1.08454         2.05418    
guidesymopt> BEST orientation guidesym value     -20.90047200     for aa     -2.197046391        0.5769864112        0.6055519659     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6989219     RMS=    0.7193347801E-02
guidesymcheck> mean and sd:         0.4255810822        0.3390499404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9942903538        1.9942903538       -3.8540282585
guidesymcheck> mean and sd:         0.4372654680        0.3374890550 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5215613730        3.5158517268       -3.8540282585
      42        1.5558763295        1.7315055675       -3.6887251779
guidesymcheck> suggest replacing atom       42 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45926 E=     -120.5261792335 steps=   75 RMS= 0.71372E-02                               t=     2777.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45927 E=     -120.1918511115 steps=  115 RMS= 0.50523E-02                               t=     2777.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45928 E=    -120.225635557888     steps=   75 RMS= 0.79182E-02 Markov E=    -120.698921869216     t=     2777.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45929 E=    -120.055006880270     steps=  129 RMS= 0.79194E-02 Markov E=    -120.698921869216     t=     2777.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45930 E=    -120.383565916322     steps=   61 RMS= 0.56753E-02 Markov E=    -120.698921869216     t=     2778.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45931 E=    -120.115476809020     steps=   55 RMS= 0.55330E-02 Markov E=    -120.698921869216     t=     2778.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45932 E=    -120.236491042485     steps=   73 RMS= 0.72744E-02 Markov E=    -120.698921869216     t=     2778.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45933 E=    -119.874197781320     steps=   68 RMS= 0.72182E-02 Markov E=    -120.698921869216     t=     2778.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45934 E=    -120.167318155512     steps=  127 RMS= 0.78246E-02 Markov E=    -120.698921869216     t=     2778.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45935 E=    -119.430179953596     steps=   71 RMS= 0.75725E-02 Markov E=    -120.698921869216     t=     2778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45936 E=    -119.907029144880     steps=   81 RMS= 0.74376E-02 Markov E=    -120.698921869216     t=     2778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45937 E=    -119.185143352557     steps=   85 RMS= 0.72570E-02 Markov E=    -120.698921869216     t=     2778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45938 E=    -120.212056017872     steps=   78 RMS= 0.70397E-02 Markov E=    -120.698921869216     t=     2778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45939 E=    -119.740528759699     steps=   81 RMS= 0.78430E-02 Markov E=    -120.698921869216     t=     2778.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45940 E=    -120.474970278367     steps=   99 RMS= 0.77643E-02 Markov E=    -120.698921869216     t=     2778.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45941 E=    -120.668457097681     steps=   61 RMS= 0.68919E-02 Markov E=    -120.698921869216     t=     2778.5
guidesymopt> initial guidesym value for identity orientation=    -20.15731259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82384395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23354271     iterations=    13 aa      1.14205        0.664595         1.32720    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86849539     iterations=    15 aa    -0.444052E-01    0.960471         1.64024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82384395     iterations=    17 aa    -0.115020       -0.944902         1.50116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35562711     iterations=     9 aa     -1.48525        0.526468       -0.344308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47939477     iterations=    15 aa     -1.65502         2.29990        0.534279    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82384395     iterations=    11 aa      2.34930       -0.891243       -0.970891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33089069     iterations=    13 aa     -1.50783       -0.219735        0.860111    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86849539     iterations=    21 aa     0.181024        0.885984         1.18240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85266491     iterations=    20 aa      2.37147       -0.706208        -1.08114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85266491     iterations=    12 aa    -0.664282       -0.648901        0.555757E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47939477     iterations=    12 aa    -0.139298       -0.430642        0.453601E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77859358     iterations=    16 aa    -0.253249        0.865978       -0.513388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40107531     iterations=    12 aa    -0.551454         1.49210        0.781659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40107531     iterations=     9 aa     0.472853        -1.57582        0.667581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33649139     iterations=    12 aa     -2.91282       -0.354555       -0.299076E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09307726     iterations=    10 aa     0.621700       -0.728300       -0.826804E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31910686     iterations=    12 aa     -1.47216        0.832571        0.346600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33089069     iterations=     6 aa     0.534545         1.91918        -2.20255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36086556     iterations=    15 aa      1.37786       -0.697548       -0.821701    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09307726     iterations=    13 aa      1.08761        0.964112E-01     1.65851    
guidesymopt> BEST orientation guidesym value     -21.09307726     for aa      1.087609977        0.9641117157E-01     1.658513604     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6684571     RMS=    0.6891937424E-02
guidesymcheck> mean and sd:         0.4493300219        0.4026231985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.1854590636        2.1854590636       -3.2890770400
guidesymcheck> mean and sd:         0.4291404580        0.3688254612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8862955492        3.2337730821       -3.8140692959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45942 E=    -120.027819370792     steps=  135 RMS= 0.64817E-02 Markov E=    -120.668457097681     t=     2778.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45943 E=    -119.506967632092     steps=  117 RMS= 0.61698E-02 Markov E=    -120.668457097681     t=     2778.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45944 E=    -120.603879851452     steps=   99 RMS= 0.54662E-02 Markov E=    -120.668457097681     t=     2778.7
guidesymopt> initial guidesym value for identity orientation=    -20.24507758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40344936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02371464     iterations=    15 aa    -0.491059         1.05566         2.40700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46272556     iterations=    14 aa     -1.70137         1.13646         1.76574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52896093     iterations=    12 aa    -0.674607E-01   -0.283692        -2.72927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51480559     iterations=    17 aa     -1.92420       -0.772459         2.52078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94976199     iterations=    11 aa      2.44324       -0.186234E-01     1.06410    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.40344936     iterations=    13 aa    -0.108696        -1.06561        -1.56850    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.40344936     iterations=    12 aa     -1.14026         1.87982       -0.236407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52896093     iterations=    10 aa      1.97577         2.48470       -0.323007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94976199     iterations=    12 aa      2.35998       -0.329999        0.946202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94976199     iterations=    19 aa      2.08414       -0.933263        0.667677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66922726     iterations=    15 aa    -0.532943        0.987308       -0.899592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08886931     iterations=    13 aa      2.17058        0.927586       -0.316821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55937794     iterations=    10 aa     -1.06037       -0.723653       -0.690836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08886931     iterations=    32 aa     0.451923         2.38975        0.632139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46272556     iterations=    19 aa     0.181465        -1.49820        0.614433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51742549     iterations=    10 aa      1.07451       -0.414621         1.41211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66922726     iterations=    10 aa    -0.123376         1.21704        -1.59321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55937794     iterations=    10 aa     -1.18709       -0.561155       -0.959391    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94976199     iterations=    19 aa      1.65802        -1.47562        0.339335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94976199     iterations=    10 aa    -0.789756        0.560906        0.764885    
guidesymopt> BEST orientation guidesym value     -21.40344936     for aa      1.082112928        0.8317632462         2.631394479     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6038799     RMS=    0.5466161406E-02
guidesymcheck> mean and sd:         0.4021125663        0.3679106513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9234453061        1.9234453061       -3.6862435004
guidesymcheck> mean and sd:         0.3800225560        0.3246900046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4578748405        1.5434296350       -3.6894181914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45945 E=    -120.201395246253     steps=   75 RMS= 0.67875E-02 Markov E=    -120.603879851452     t=     2778.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45946 E=    -119.755047881291     steps=  121 RMS= 0.74926E-02 Markov E=    -120.603879851452     t=     2778.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45947 E=    -120.595190814750     steps=  109 RMS= 0.66786E-02 Markov E=    -120.603879851452     t=     2778.9
guidesymopt> initial guidesym value for identity orientation=    -20.04382837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06029262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65005648     iterations=    16 aa     -1.95681         2.03885         1.34094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14857494     iterations=     8 aa    -0.517783       -0.438944        -2.61635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37128150     iterations=     9 aa     0.268871        0.159886       -0.812653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14386061     iterations=     7 aa    -0.503824        -2.34434        0.113974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43327957     iterations=     9 aa      1.34578        -1.89021       -0.164977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39299030     iterations=    11 aa     -1.69337         1.07202        0.974676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23471291     iterations=    11 aa     -1.70805       -0.368423        -2.08780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23471291     iterations=    11 aa    -0.364691         1.76250        0.376127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23685987     iterations=     6 aa    -0.584770         1.65060        0.914876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22145945     iterations=    11 aa      1.61838        -2.76796       -0.564039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07248878     iterations=    10 aa     -1.27368         1.05922        -1.75358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50284887     iterations=    19 aa     -1.53700        -1.08743         2.80784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65005648     iterations=     8 aa    -0.972127E-01     2.40912        0.844633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20029358     iterations=    12 aa      1.15415        -1.88447        0.639426    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12780139     iterations=    13 aa     0.827413       -0.509426        0.511096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65005648     iterations=     7 aa     0.488342        -1.02852         2.26383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30161081     iterations=     6 aa      2.17306       -0.527680        -1.59702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56532258     iterations=     8 aa      2.10998       -0.293879        0.511295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65005648     iterations=    11 aa     -1.50892         2.24120         1.25955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65005648     iterations=    11 aa      1.25159        -2.90280        -1.39664    
guidesymopt> BEST orientation guidesym value     -21.12780139     for aa     0.8274129897       -0.5094261309        0.5110962291     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5951908     RMS=    0.6678633463E-02
guidesymcheck> mean and sd:         0.4662467969        0.4465707744 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.8467082745        1.8467082745       -3.4987643613
      42        1.9644825303        1.9644825303       -3.6184689235
guidesymcheck> suggest replacing atom       42 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45948 E=     -119.3485340763 steps=   67 RMS= 0.66664E-02                               t=     2779.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45949 E=     -120.2575879089 steps=   63 RMS= 0.68075E-02                               t=     2779.0
guidesymcheck> mean and sd:         0.4155240658        0.3506853767 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5171977678        1.5552838415       -3.8691104073
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45950 E=    -119.964172764643     steps=   95 RMS= 0.58465E-02 Markov E=    -120.595190814750     t=     2779.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45951 E=    -119.890698411604     steps=  120 RMS= 0.63712E-02 Markov E=    -120.595190814750     t=     2779.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45952 E=    -120.315958488857     steps=   91 RMS= 0.71949E-02 Markov E=    -120.595190814750     t=     2779.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45953 E=    -119.945806755451     steps=   95 RMS= 0.78259E-02 Markov E=    -120.595190814750     t=     2779.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45954 E=    -119.980860495022     steps=   83 RMS= 0.64639E-02 Markov E=    -120.595190814750     t=     2779.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45955 E=    -119.321927157107     steps=  108 RMS= 0.70964E-02 Markov E=    -120.595190814750     t=     2779.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45956 E=    -119.880769370467     steps=  111 RMS= 0.64963E-02 Markov E=    -120.595190814750     t=     2779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45957 E=    -119.330891751282     steps=   84 RMS= 0.59556E-02 Markov E=    -120.595190814750     t=     2779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45958 E=    -119.754505124421     steps=  101 RMS= 0.73015E-02 Markov E=    -120.595190814750     t=     2779.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45959 E=    -120.040194712138     steps=   96 RMS= 0.75714E-02 Markov E=    -120.595190814750     t=     2779.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45960 E=    -119.594051595589     steps=   70 RMS= 0.65124E-02 Markov E=    -120.595190814750     t=     2779.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45961 E=    -120.184621473372     steps=   73 RMS= 0.63823E-02 Markov E=    -120.595190814750     t=     2779.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45962 E=    -119.932289597845     steps=   73 RMS= 0.65893E-02 Markov E=    -120.595190814750     t=     2779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45963 E=    -120.595486616984     steps=   78 RMS= 0.68879E-02 Markov E=    -120.595190814750     t=     2779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45964 E=    -119.954315644880     steps=   65 RMS= 0.64151E-02 Markov E=    -120.595486616984     t=     2779.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45965 E=    -120.184330547548     steps=  103 RMS= 0.79761E-02 Markov E=    -120.595486616984     t=     2779.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45966 E=    -120.592640178198     steps=   84 RMS= 0.74585E-02 Markov E=    -120.595486616984     t=     2779.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45967 E=    -119.710044857826     steps=  182 RMS= 0.73249E-02 Markov E=    -120.592640178198     t=     2780.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45968 E=    -120.177984985765     steps=   73 RMS= 0.72620E-02 Markov E=    -120.592640178198     t=     2780.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45969 E=    -119.920019068271     steps=   54 RMS= 0.77189E-02 Markov E=    -120.592640178198     t=     2780.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45970 E=    -120.498072935756     steps=  100 RMS= 0.79208E-02 Markov E=    -120.592640178198     t=     2780.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45971 E=    -120.594932452587     steps=   80 RMS= 0.73268E-02 Markov E=    -120.592640178198     t=     2780.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45972 E=    -119.674746603778     steps=   80 RMS= 0.63094E-02 Markov E=    -120.594932452587     t=     2780.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45973 E=    -119.003156635966     steps=  113 RMS= 0.59719E-02 Markov E=    -120.594932452587     t=     2780.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45974 E=    -120.246523614840     steps=   97 RMS= 0.72353E-02 Markov E=    -120.594932452587     t=     2780.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45975 E=    -119.473430447174     steps=  105 RMS= 0.75054E-02 Markov E=    -120.594932452587     t=     2780.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45976 E=    -119.742796616958     steps=   81 RMS= 0.70379E-02 Markov E=    -120.594932452587     t=     2780.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45977 E=    -120.713003828250     steps=  206 RMS= 0.68210E-02 Markov E=    -120.594932452587     t=     2780.5
guidesymopt> initial guidesym value for identity orientation=    -19.69996607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73553582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96571816     iterations=    15 aa    -0.526479         1.59590        0.206643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43077347     iterations=     6 aa    -0.411308E-01    -2.20546       -0.732825    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86360251     iterations=    12 aa      1.03261        0.631202E-01    -1.17952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02777349     iterations=     7 aa     -2.90968       -0.623157        0.156211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43077347     iterations=    16 aa      1.61726        -1.38383        0.299861    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86360251     iterations=     7 aa      1.07368       -0.142346        -1.52737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12729308     iterations=     8 aa     -1.44257        0.525421       -0.291368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15006121     iterations=    12 aa     0.209135        -2.15186       -0.383988E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43077347     iterations=     8 aa      1.83562        -1.12442        0.484779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43077347     iterations=    15 aa     -1.27901       -0.600646         2.46688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03284931     iterations=    17 aa     -1.25973        0.672314        0.671867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36870818     iterations=    12 aa     0.588776       -0.862117       -0.934653    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86360251     iterations=    10 aa    -0.136412E-01    -2.34434        0.935429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20688156     iterations=    10 aa      2.09450       -0.667964E-01    -1.96425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15006121     iterations=     9 aa     -1.13526        0.381264         2.01796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29492078     iterations=    13 aa     -1.44153       -0.781671        0.738624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95909062     iterations=     9 aa     -1.96153        -1.02198       -0.957542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43077347     iterations=    23 aa    -0.625200        -2.21268        -1.00521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03284931     iterations=    18 aa     0.689273E-02    -1.85176       -0.965314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43077347     iterations=     9 aa    -0.713683        0.744580        0.279373    
guidesymopt> BEST orientation guidesym value     -20.86360251     for aa      1.032611023        0.6312018213E-01    -1.179517020     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7130038     RMS=    0.6821024435E-02
guidesymcheck> mean and sd:         0.4174550219        0.3115516476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6141131524        1.6141131524       -3.3937798086
guidesymcheck> mean and sd:         0.4355678896        0.3990628547 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.9367857779        2.6128183782       -3.0719813927
      58        2.3990095861        4.0131227385       -3.3937798086
guidesymcheck> suggest replacing atom       58 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45978 E=     -119.3572915003 steps=   72 RMS= 0.73769E-02                               t=     2780.6
guidesymcheck> suggest replacing atom       38 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45979 E=     -119.9028688128 steps=   59 RMS= 0.75321E-02                               t=     2780.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45980 E=    -119.772769055854     steps=   61 RMS= 0.64253E-02 Markov E=    -120.713003828250     t=     2780.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45981 E=    -120.510428234865     steps=   66 RMS= 0.72048E-02 Markov E=    -120.713003828250     t=     2780.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45982 E=    -117.770540222556     steps=   97 RMS= 0.54804E-02 Markov E=    -120.713003828250     t=     2780.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45983 E=    -120.704207802041     steps=  108 RMS= 0.79409E-02 Markov E=    -120.713003828250     t=     2780.9
guidesymopt> initial guidesym value for identity orientation=    -20.15467760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30711387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45468063     iterations=     9 aa      1.28401         1.95679        0.928652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67537477     iterations=     7 aa      1.03926        -1.85860        0.513968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82146857     iterations=    13 aa      2.21649         1.04429         1.19625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87522560     iterations=    12 aa     0.857213         1.10842        -2.37149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25653824     iterations=    10 aa     -1.27183        0.466429        0.202037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93671885     iterations=    20 aa     0.241607       -0.939961         2.06923    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30711387     iterations=    13 aa    -0.194913        -2.27419        0.878703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60619417     iterations=     9 aa     0.772940        0.274467        -1.28278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91850673     iterations=     9 aa     -1.44852         1.09813         1.63342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81167033     iterations=    13 aa     0.608485       -0.822333       -0.935656E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91850673     iterations=     9 aa    -0.558742         1.50322        0.795395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56314672     iterations=    11 aa      1.40624       -0.749175       -0.823139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99149369     iterations=     8 aa      1.10956        -1.00973         2.88519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87522560     iterations=    11 aa     -1.11994        -1.35429         2.99481    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30711387     iterations=    15 aa    -0.358743         1.18951         2.08165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81167033     iterations=    10 aa     0.778115       -0.670586        0.311760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87522560     iterations=    12 aa      1.12797        -1.77090       -0.146647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91850673     iterations=     9 aa     -1.40242        -1.02269        -1.20572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99149369     iterations=    16 aa    -0.541210       -0.797346        0.376466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87522560     iterations=    15 aa     -1.24553       -0.351768         2.05723    
guidesymopt> BEST orientation guidesym value     -21.30711387     for aa     -2.282155230        0.2620935325       -0.9177600900     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7042078     RMS=    0.7940948232E-02
guidesymcheck> mean and sd:         0.3925657405        0.2964205685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3320528357        1.3320528357       -2.7417934583
guidesymcheck> mean and sd:         0.3819415184        0.2582159771 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45984 E=    -120.437521889653     steps=   63 RMS= 0.69854E-02 Markov E=    -120.704207802041     t=     2780.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45985 E=    -120.686303682909     steps=   91 RMS= 0.73429E-02 Markov E=    -120.704207802041     t=     2781.0
guidesymopt> initial guidesym value for identity orientation=    -20.35304312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97922425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89290307     iterations=     6 aa      2.19787        -1.29643        -1.31251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89290307     iterations=    19 aa      1.94709        -1.91231        -1.46363    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31254075     iterations=     9 aa     -2.26088        0.878627E-01   -0.883913    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89290307     iterations=    20 aa     0.593383        -1.15323         2.32688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92726790     iterations=     9 aa     -1.16494        -1.11881         2.85234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81904897     iterations=    15 aa     -2.34833       -0.385873         1.16540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48578204     iterations=     8 aa     -1.18182         1.73189        -2.15836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73569955     iterations=    23 aa     0.196312        0.126328         2.09768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89290307     iterations=    21 aa      2.31866       -0.370099       -0.991683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82471241     iterations=    28 aa      2.48405        0.592390E-01   -0.628106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97922425     iterations=    10 aa      2.52760       -0.267957E-01    0.990106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41711466     iterations=     8 aa    -0.903071         1.26101       -0.650379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99340977     iterations=    12 aa     0.490948        -1.55997        0.689793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81904897     iterations=    19 aa     -1.96049        0.911934        0.534675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66469548     iterations=    13 aa     -1.24848         1.26806        -1.24231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99340977     iterations=    13 aa     -1.44234         1.09848         1.61559    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67369275     iterations=    13 aa    -0.566309         2.28567       -0.166005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97922425     iterations=    15 aa    -0.581266E-01    -2.35255       -0.560700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59940149     iterations=     7 aa     -1.60753        -1.40098         1.49431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66469548     iterations=     7 aa    -0.991495         1.60290        -1.55213    
guidesymopt> BEST orientation guidesym value     -21.31254075     for aa     -2.260875634        0.8786272314E-01   -0.8839128162     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6863037     RMS=    0.7342877412E-02
guidesymcheck> mean and sd:         0.4059592295        0.3238009562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4610417167        1.4610417167       -2.9708492042
guidesymcheck> mean and sd:         0.3913957008        0.2833237757 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3051281065        1.3481780764       -3.2510934769
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45986 E=    -120.458469488080     steps=   87 RMS= 0.54558E-02 Markov E=    -120.686303682909     t=     2781.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45987 E=    -119.935642574094     steps=   74 RMS= 0.75491E-02 Markov E=    -120.686303682909     t=     2781.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45988 E=    -119.682125662311     steps=   88 RMS= 0.73428E-02 Markov E=    -120.686303682909     t=     2781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45989 E=    -120.444975877235     steps=   74 RMS= 0.67950E-02 Markov E=    -120.686303682909     t=     2781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45990 E=    -119.255052508665     steps=   62 RMS= 0.73157E-02 Markov E=    -120.686303682909     t=     2781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45991 E=    -120.704261490681     steps=  122 RMS= 0.64051E-02 Markov E=    -120.686303682909     t=     2781.3
guidesymopt> initial guidesym value for identity orientation=    -20.32659360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35197182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41013485     iterations=     9 aa      2.00729        0.671816        0.241110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15116249     iterations=    10 aa      1.75836         1.30387       -0.147988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05065294     iterations=    13 aa    -0.294690        0.806033       -0.341806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55428540     iterations=     9 aa     0.453652E-01     1.89857         1.53540    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99463778     iterations=    14 aa     -2.16519        0.120648        -2.09662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99576838     iterations=    17 aa    -0.370899        0.962954       -0.668663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47383301     iterations=     9 aa      1.75441        0.946132         1.93246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15116249     iterations=    14 aa     0.725995        -1.09459         2.49165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39336445     iterations=    12 aa     0.577135        -1.36923       -0.809059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77696954     iterations=     6 aa    -0.107348       -0.259116        -2.82715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80653305     iterations=     9 aa      1.52289       -0.620504E-01   -0.866838E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42525555     iterations=     7 aa      1.78483        0.297453         2.44435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54641564     iterations=    16 aa     0.148616       -0.985209         2.72352    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35197182     iterations=    18 aa     -2.01709       -0.778673       -0.423606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77696954     iterations=     9 aa     0.197900        0.159079         2.43195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99576838     iterations=    17 aa    -0.441924        0.923360       -0.525397    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35197182     iterations=    14 aa     -2.28560        0.605547        -1.09200    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35197182     iterations=    10 aa     -1.41088         2.60956        -1.59371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64980120     iterations=     8 aa      1.49204        0.680409        -2.20324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50671722     iterations=     7 aa    -0.791411        -2.28838        -1.89977    
guidesymopt> BEST orientation guidesym value     -21.35197182     for aa     -2.285598052        0.6055470000        -1.092001529     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7042615     RMS=    0.6405094714E-02
guidesymcheck> mean and sd:         0.3943667394        0.3012007238 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3873502728        0.2793495670 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45992 E=    -120.374897684151     steps=   59 RMS= 0.59431E-02 Markov E=    -120.704261490681     t=     2781.4
guidesymopt> initial guidesym value for identity orientation=    -20.00936415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05561007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43340878     iterations=    13 aa     -1.36833         2.05076       -0.433746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24502560     iterations=     8 aa      1.39616        -2.11968        -1.11998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78090376     iterations=    15 aa      2.51283         1.21620         1.31206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24502560     iterations=     8 aa      2.14392       -0.826256       -0.553616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35654165     iterations=     8 aa    -0.791140        -1.12953       -0.429334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51300065     iterations=    15 aa    -0.869293E-01   -0.682553         1.03578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23530216     iterations=     9 aa     0.290132E-01    -2.14728        -1.60248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23844573     iterations=     8 aa    -0.620481        -2.47538       -0.496637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78090376     iterations=     9 aa     0.810276        -2.11645       -0.161639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78090376     iterations=    15 aa     -1.13031       -0.287839         2.38760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78090376     iterations=    13 aa      2.40742       -0.397402        0.892810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35654165     iterations=    14 aa      2.14745       -0.438166E-02    -1.63963    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05561007     iterations=    10 aa     0.621545E-01     1.14069         1.40465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78090376     iterations=    19 aa    -0.144193E-01    0.916277       -0.935937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50636850     iterations=     7 aa     -2.90659        0.306391        0.106174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61011866     iterations=    23 aa    -0.527005        -1.16695        -2.06423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16550351     iterations=     6 aa    -0.327438       -0.177232        -1.54285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17375452     iterations=     5 aa     0.376450        -1.75800         1.97666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72071262     iterations=    10 aa    -0.186247        -2.24547       -0.893775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72071262     iterations=     9 aa     0.145205        -2.19857       -0.732656    
guidesymopt> BEST orientation guidesym value     -21.05561007     for aa     0.6215446254E-01     1.140693185         1.404646660     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3748977     RMS=    0.5943084283E-02
guidesymcheck> mean and sd:         0.4016104367        0.2801945657 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4226222554        0.3405475775 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45993 E=    -120.170619860194     steps=  131 RMS= 0.58439E-02 Markov E=    -120.374897684151     t=     2781.5
guidesymopt> initial guidesym value for identity orientation=    -20.12730074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73422739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44742322     iterations=    15 aa      1.53992       -0.521009       -0.342688    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84752318     iterations=    13 aa     0.830769        -2.30999         1.34201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75772108     iterations=    12 aa     -1.28090       -0.929571        -2.79318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75772108     iterations=    15 aa     0.911397         2.19929        -1.17593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17608346     iterations=     9 aa      1.05377         1.39762        0.456219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75772108     iterations=    14 aa     -1.93047        -2.15271         1.61281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34518854     iterations=    12 aa     0.691520         2.65120         1.88616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65591936     iterations=    15 aa     0.302238E-01     2.56406        0.782591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32756640     iterations=     9 aa     -1.72522         2.13487       -0.317644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50780304     iterations=    15 aa      2.19487        0.640766         1.47970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27626388     iterations=    17 aa     -1.98383        -1.37229       -0.320779E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21049563     iterations=     7 aa     0.393062         1.76767        0.386869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65021037     iterations=    19 aa    -0.653414       -0.899570        -2.17810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50184347     iterations=     9 aa      1.72405       -0.845908         1.93798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75772108     iterations=    21 aa    -0.617311        -1.12409        -2.08517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50780304     iterations=    10 aa     0.237744E-01     1.30044        -1.16930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67531684     iterations=    11 aa    -0.564005        -2.38985       -0.950114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67531684     iterations=    18 aa     -1.06197       -0.393188         2.22227    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52253448     iterations=    15 aa    -0.335840         2.41415        -1.02185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34518854     iterations=    10 aa     -1.22454       -0.618713         1.52214    
guidesymopt> BEST orientation guidesym value     -20.84752318     for aa     0.8307687256        -2.309990976         1.342012030     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1706199     RMS=    0.5843860866E-02
guidesymcheck> mean and sd:         0.4292771706        0.2684245901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.2605482811        1.2605482811       -3.5725459008
guidesymcheck> mean and sd:         0.4491012216        0.2955301720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4095443456        2.2552128770       -3.1859234079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45994 E=    -119.561009901588     steps=  152 RMS= 0.78679E-02 Markov E=    -120.170619860194     t=     2781.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45995 E=    -120.298354436154     steps=   77 RMS= 0.70148E-02 Markov E=    -120.170619860194     t=     2781.7
guidesymopt> initial guidesym value for identity orientation=    -19.96626298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60426795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48075629     iterations=    10 aa      1.34699       -0.274872        -1.26794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86609126     iterations=    10 aa     0.785861       -0.741419        -1.40893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38703698     iterations=     8 aa     -2.27166        0.223932         1.98574    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64222833     iterations=    19 aa      1.02039       -0.163010         1.18129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38703698     iterations=    17 aa      2.07997        0.521606        -1.81185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60426795     iterations=    14 aa      1.26971        0.162299E-01    -1.49198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47534648     iterations=    15 aa    -0.340756        0.992295       -0.296259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60426795     iterations=     8 aa     0.623785        0.953426        0.231983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42568140     iterations=    10 aa    -0.600260        -1.77429         1.81947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47534648     iterations=    13 aa     0.301451         1.10338        -1.36968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48075629     iterations=     7 aa      1.32478       -0.157736E-01   -0.949715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38703698     iterations=    13 aa     -1.32161       -0.952427        -1.50237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47283197     iterations=    27 aa    -0.325180         1.20867       -0.709606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47534648     iterations=     8 aa      2.05368       -0.817657        0.817800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19509428     iterations=    12 aa     0.415547         1.52603        -2.25160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16203375     iterations=     6 aa      2.13244       -0.459737       -0.289662    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64222833     iterations=    13 aa      2.14791         1.84301        -1.48499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45418460     iterations=     7 aa    -0.375083        0.785963       -0.401312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23607954     iterations=    11 aa     -2.86387        0.467763        0.896661E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47534648     iterations=    11 aa    -0.891185        -2.10553        -1.02672    
guidesymopt> BEST orientation guidesym value     -20.64222833     for aa      2.147913903         1.843007597        -1.484993003     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2983544     RMS=    0.7014833592E-02
guidesymcheck> mean and sd:         0.5077301357        0.3786029048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6573770474        1.6573770474       -3.7153265567
guidesymcheck> mean and sd:         0.4875619335        0.3449550375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5901440050        3.1802880100       -3.6660799031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45996 E=    -120.238681949597     steps=  121 RMS= 0.52798E-02 Markov E=    -120.298354436154     t=     2781.8
guidesymopt> initial guidesym value for identity orientation=    -20.02068382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83766682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74792710     iterations=    10 aa      1.06034        0.727825         2.50974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03815628     iterations=    15 aa    -0.883585        0.573899        -1.07700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22319762     iterations=    10 aa     -2.85732       -0.743729        0.253751    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83766682     iterations=     8 aa    -0.360864         1.23376         1.63103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53301480     iterations=    13 aa    -0.508351       -0.708447        0.112622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02090390     iterations=    13 aa     0.268116        -1.01046        0.784772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36804405     iterations=     9 aa    -0.281476        0.347739         1.34193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27121250     iterations=     8 aa      1.98681        0.317840E-01    -1.27270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67156748     iterations=     7 aa    -0.617528       -0.396776       -0.144966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12569480     iterations=     8 aa      1.56469        0.538848        0.390272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25555396     iterations=    13 aa      1.25345         2.22972         1.79592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67156748     iterations=    26 aa     0.434054       -0.910761         2.57357    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83766682     iterations=    12 aa      1.74310        -1.81921         1.56702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53748506     iterations=    15 aa      1.87180         1.84395         1.90196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05688700     iterations=     9 aa     0.356127       -0.779882E-01     2.58125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24403455     iterations=     8 aa     0.500382        -2.97368       -0.445420E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67156748     iterations=    10 aa    -0.750419        0.692126        -2.61592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74792710     iterations=    16 aa     0.460585       -0.825007       -0.504601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56945058     iterations=    15 aa      1.47769        -1.52618        0.351305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12569480     iterations=     8 aa      1.39776        -1.07388        -1.09766    
guidesymopt> BEST orientation guidesym value     -20.83766682     for aa     -1.998165159       -0.6582588486       -0.7597475522     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2386819     RMS=    0.5279798578E-02
guidesymcheck> mean and sd:         0.5062346355        0.5036830502 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.1814791751        2.1814791751       -3.6688205139
      22        2.8454106327        2.8454106327       -3.6301371410
guidesymcheck> suggest replacing atom       22 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45997 E=     -118.8872671938 steps=   62 RMS= 0.77865E-02                               t=     2781.9
guidesymcheck> suggest replacing atom       44 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      45998 E=     -118.8248593482 steps=  103 RMS= 0.78856E-02                               t=     2781.9
guidesymcheck> mean and sd:         0.4425295601        0.3193577450 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      45999 E=    -118.501160241737     steps=   72 RMS= 0.78937E-02 Markov E=    -120.238681949597     t=     2781.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46000 E=    -120.696403299480     steps=  124 RMS= 0.74952E-02 Markov E=    -120.238681949597     t=     2782.0
guidesymopt> initial guidesym value for identity orientation=    -20.08053831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91034778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91034778     iterations=    15 aa     0.510407        0.998218        0.334011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48879309     iterations=    21 aa      2.10971       -0.629317        0.608567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37390609     iterations=     8 aa    -0.573617         1.87304         1.25560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15473409     iterations=     5 aa     0.960049       -0.173726       -0.400268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54750901     iterations=    13 aa      1.44998         2.25037        -1.31884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37253267     iterations=    16 aa     0.919576       -0.113655         1.60052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41760468     iterations=     7 aa    -0.477233       -0.462475        0.250189E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15546732     iterations=    12 aa     -1.82817       -0.988484E-01    -1.45209    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45283436     iterations=     9 aa     0.434989        -2.07663        -1.24745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54750901     iterations=     5 aa    -0.849298         2.09044       -0.476876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20176978     iterations=     9 aa     -2.23309        0.670233E-01     1.89661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59695450     iterations=    13 aa    -0.278785E-01   -0.995518         1.23794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41760468     iterations=    12 aa    -0.112480       -0.704101         1.25987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32564731     iterations=     7 aa     0.114696        0.330268       -0.630265    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91034778     iterations=    22 aa     -2.15033         1.49858        -1.63236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32564731     iterations=     7 aa    -0.208510        0.301656         1.22857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59695450     iterations=    12 aa      1.85460        -2.33464        -1.46082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41760468     iterations=    11 aa     0.181302       -0.776440         1.99680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32564731     iterations=    10 aa      2.72028         1.88276        0.466994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37390609     iterations=     8 aa    -0.947933         1.82037         1.48495    
guidesymopt> BEST orientation guidesym value     -20.91034778     for aa     0.5104073018        0.9982177623        0.3340108022     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6964033     RMS=    0.7495208829E-02
guidesymcheck> mean and sd:         0.4468548815        0.3196308032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4764276606        0.4876781033 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        2.1148098635        3.2034764221       -3.7382130120
      22        3.1006095510        4.0489072724       -3.8466607181
guidesymcheck> suggest replacing atom       22 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46001 E=     -119.0361702189 steps=   52 RMS= 0.71298E-02                               t=     2782.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46002 E=     -119.4330323919 steps=   95 RMS= 0.73019E-02                               t=     2782.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46003 E=    -118.610610732100     steps=  177 RMS= 0.77640E-02 Markov E=    -120.696403299480     t=     2782.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46004 E=    -119.740354876559     steps=   69 RMS= 0.77059E-02 Markov E=    -120.696403299480     t=     2782.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46005 E=    -120.389810811617     steps=  104 RMS= 0.45025E-02 Markov E=    -120.696403299480     t=     2782.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46006 E=    -120.067997428835     steps=   65 RMS= 0.70386E-02 Markov E=    -120.696403299480     t=     2782.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46007 E=    -119.616183515567     steps=   70 RMS= 0.57119E-02 Markov E=    -120.696403299480     t=     2782.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46008 E=    -120.449736755422     steps=   85 RMS= 0.71008E-02 Markov E=    -120.696403299480     t=     2782.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46009 E=    -120.440440074623     steps=  135 RMS= 0.40610E-02 Markov E=    -120.696403299480     t=     2782.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46010 E=    -120.178275654197     steps=  103 RMS= 0.59197E-02 Markov E=    -120.696403299480     t=     2782.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46011 E=    -119.952024196322     steps=  122 RMS= 0.76611E-02 Markov E=    -120.696403299480     t=     2782.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46012 E=    -120.605004553071     steps=  114 RMS= 0.71600E-02 Markov E=    -120.696403299480     t=     2782.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46013 E=    -120.316334105398     steps=   90 RMS= 0.57264E-02 Markov E=    -120.696403299480     t=     2782.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46014 E=    -119.073919178593     steps=   94 RMS= 0.74476E-02 Markov E=    -120.696403299480     t=     2782.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46015 E=    -120.697297179363     steps=   72 RMS= 0.70078E-02 Markov E=    -120.696403299480     t=     2782.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46016 E=    -120.751328993276     steps=   89 RMS= 0.67401E-02 Markov E=    -120.697297179363     t=     2782.9
guidesymopt> initial guidesym value for identity orientation=    -20.43780838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48384831    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55697261     iterations=     9 aa     0.354224E-02     2.88564       -0.238723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47474337     iterations=    12 aa    -0.751639         1.79862         1.23812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42080353     iterations=    18 aa      2.11211       -0.414297         1.32798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49380610     iterations=    11 aa     0.523375       -0.967645         2.53590    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61675587     iterations=    13 aa    -0.576596       -0.790183        -2.67499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59779304     iterations=    10 aa      2.20141         1.35511         1.50825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14595952     iterations=     8 aa     0.560826       -0.428094        -1.30611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50789050     iterations=     9 aa    -0.706513       -0.154848       -0.148332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59779304     iterations=    17 aa      1.39795         2.78832         1.68897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47474337     iterations=     8 aa    -0.885765        -1.06597       -0.347322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34203222     iterations=     9 aa     0.546948         1.09182         1.77601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49380610     iterations=    14 aa    -0.832787        0.811380        -2.72463    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61675587     iterations=    11 aa     0.145676       -0.718328        -1.11923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47474337     iterations=    10 aa      1.67694        0.802348       -0.912548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19120186     iterations=     8 aa     0.191908        -1.01606        0.471352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55697261     iterations=    14 aa    -0.307634       -0.287353        -2.78448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45377520     iterations=    14 aa     0.966257       -0.131080        0.848636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40679017     iterations=    10 aa    -0.823902        0.388845        0.196305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47474337     iterations=     8 aa     -1.15242       -0.830234       -0.767493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59168538     iterations=    15 aa    -0.807759       -0.546196       -0.171816    
guidesymopt> BEST orientation guidesym value     -20.61675587     for aa     0.1456763830       -0.7183278283        -1.119226878     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7513290     RMS=    0.6740130514E-02
guidesymcheck> mean and sd:         0.4896071903        0.4176059314 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.9806820078        1.9806820078       -3.7663610461
      41        2.1361494585        2.1361494585       -3.6825569308
guidesymcheck> suggest replacing atom       41 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46017 E=     -119.4661063682 steps=   65 RMS= 0.75143E-02                               t=     2783.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46018 E=     -119.7231091294 steps=   54 RMS= 0.73107E-02                               t=     2783.1
guidesymcheck> mean and sd:         0.4856123498        0.4055109444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2473346604        3.5552014017       -3.5425934624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46019 E=    -119.671144478152     steps=   97 RMS= 0.76491E-02 Markov E=    -120.751328993276     t=     2783.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46020 E=    -120.394897860120     steps=  101 RMS= 0.71684E-02 Markov E=    -120.751328993276     t=     2783.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46021 E=    -120.702485076148     steps=  168 RMS= 0.75158E-02 Markov E=    -120.751328993276     t=     2783.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46022 E=    -119.869896698597     steps=   85 RMS= 0.73507E-02 Markov E=    -120.751328993276     t=     2783.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46023 E=    -119.974608913345     steps=   79 RMS= 0.50380E-02 Markov E=    -120.751328993276     t=     2783.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46024 E=    -119.085109141730     steps=  127 RMS= 0.53938E-02 Markov E=    -120.751328993276     t=     2783.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46025 E=    -120.026488611496     steps=   77 RMS= 0.76736E-02 Markov E=    -120.751328993276     t=     2783.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46026 E=    -119.740712461183     steps=   79 RMS= 0.63519E-02 Markov E=    -120.751328993276     t=     2783.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46027 E=    -119.946707405465     steps=   85 RMS= 0.79252E-02 Markov E=    -120.751328993276     t=     2783.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46028 E=    -119.876180981334     steps=  104 RMS= 0.79059E-02 Markov E=    -120.751328993276     t=     2783.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46029 E=    -120.866125689026     steps=  130 RMS= 0.76779E-02 Markov E=    -120.751328993276     t=     2783.7
guidesymopt> initial guidesym value for identity orientation=    -20.25403072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83790298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11500771     iterations=    10 aa      1.87697        -1.25985         1.43683    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83790298     iterations=     9 aa      1.46690        -2.02736         1.48420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40376332     iterations=     6 aa      1.45010         1.00384       -0.571686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44243126     iterations=    10 aa     -1.00486       -0.246127       -0.845164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40376332     iterations=     7 aa      1.92629        0.142779        -1.31208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24803041     iterations=     9 aa      1.47603       -0.629938         1.64371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50535026     iterations=     6 aa    -0.735508         1.11944        -1.07045    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83790298     iterations=    13 aa      1.41099        -2.04673         1.46640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44243126     iterations=    10 aa      2.28555       -0.495799        -1.01465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50535026     iterations=    10 aa      1.78489       -0.585274        0.656892E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47014955     iterations=     8 aa     0.787713        0.224081         2.00274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98800840     iterations=    12 aa     -2.75240       -0.782769E-01     1.55621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23082247     iterations=    12 aa      1.10897         2.27916        0.522895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11500771     iterations=    12 aa      1.29582        -1.65012         1.08739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35506650     iterations=    13 aa     0.288467        0.668908        0.962683    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83790298     iterations=    13 aa     -1.31433         1.04293         2.75445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32403419     iterations=    16 aa     -1.44153       -0.809542       -0.833046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40376332     iterations=     8 aa     -1.72885        0.908274        -2.28012    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27523836     iterations=    11 aa    -0.295244        -2.23489         1.33705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47781330     iterations=    21 aa      1.27165        -2.54758        -1.74900    
guidesymopt> BEST orientation guidesym value     -20.83790298     for aa      1.410993516        -2.046731783         1.466396007     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8661257     RMS=    0.7677888084E-02
guidesymcheck> mean and sd:         0.4626196446        0.3640052913 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7817672247        1.7817672247       -3.8664265733
guidesymcheck> mean and sd:         0.4489083445        0.3342396393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46030 E=    -118.892629479749     steps=  108 RMS= 0.70273E-02 Markov E=    -120.866125689026     t=     2783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46031 E=    -121.034265651262     steps=   62 RMS= 0.64474E-02 Markov E=    -120.866125689026     t=     2783.8
guidesymopt> initial guidesym value for identity orientation=    -20.25191901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73059038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21032963     iterations=     9 aa    -0.859024E-01    -2.33564         1.50878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03561052     iterations=    12 aa    -0.200405       -0.898367       -0.102617    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73059038     iterations=     7 aa     -1.86205       -0.937574       -0.452019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32939099     iterations=    12 aa    -0.110580        0.121650E-02     2.77112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48623835     iterations=     9 aa      2.27638       -0.954386        -1.20632    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73059038     iterations=     9 aa     -1.85623       -0.947068       -0.445551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35518764     iterations=    21 aa     0.252308        0.932886        -2.19315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21156691     iterations=    12 aa      1.46146         1.02869        -1.21824    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62783138     iterations=    14 aa      2.11601       -0.567975        0.655737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21156691     iterations=    10 aa     -1.01173        -1.20466       -0.882966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38893513     iterations=    13 aa      2.46257         1.63742       -0.565220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18680245     iterations=    14 aa     -2.01345        0.670809         1.38487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26175415     iterations=    19 aa     -1.10655       -0.691935       -0.918067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29625940     iterations=    11 aa     -1.50276       -0.280616        0.475437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18680245     iterations=    17 aa      1.21943       -0.742274         1.39380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41270293     iterations=     9 aa      1.01063         2.25773         1.82962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62783138     iterations=    12 aa     -1.06413        0.220855         1.12341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38893513     iterations=    10 aa    -0.526039       -0.222808        -2.79067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35518764     iterations=    13 aa    -0.208292E-02    -2.54669       -0.810953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44839368     iterations=     6 aa     0.499365       -0.965346       -0.390550    
guidesymopt> BEST orientation guidesym value     -20.73059038     for aa      1.275897975       -0.5271420275        -2.147494554     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0342657     RMS=    0.6447448277E-02
guidesymcheck> mean and sd:         0.4539056480        0.3396962071 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4682328851        0.3622806671 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46032 E=    -120.635931694516     steps=  102 RMS= 0.61671E-02 Markov E=    -121.034265651262     t=     2783.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46033 E=    -120.228196425749     steps=   73 RMS= 0.60052E-02 Markov E=    -121.034265651262     t=     2784.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46034 E=    -119.509470896560     steps=   87 RMS= 0.68850E-02 Markov E=    -121.034265651262     t=     2784.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46035 E=    -120.369775890788     steps=  124 RMS= 0.62681E-02 Markov E=    -121.034265651262     t=     2784.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46036 E=    -120.531645402046     steps=  166 RMS= 0.66990E-02 Markov E=    -121.034265651262     t=     2784.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46037 E=    -120.138249573055     steps=  107 RMS= 0.57202E-02 Markov E=    -121.034265651262     t=     2784.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46038 E=    -119.909499437452     steps=   85 RMS= 0.74001E-02 Markov E=    -121.034265651262     t=     2784.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46039 E=    -119.859905108761     steps=   96 RMS= 0.79446E-02 Markov E=    -121.034265651262     t=     2784.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46040 E=    -120.358266012249     steps=   89 RMS= 0.55402E-02 Markov E=    -121.034265651262     t=     2784.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46041 E=    -119.778858009838     steps=  107 RMS= 0.62432E-02 Markov E=    -121.034265651262     t=     2784.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46042 E=    -120.201222748199     steps=   83 RMS= 0.76471E-02 Markov E=    -121.034265651262     t=     2784.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46043 E=    -120.439495078320     steps=   59 RMS= 0.76383E-02 Markov E=    -121.034265651262     t=     2784.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46044 E=    -121.034138581788     steps=   77 RMS= 0.61536E-02 Markov E=    -121.034265651262     t=     2784.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46045 E=    -119.149012125208     steps=   90 RMS= 0.63239E-02 Markov E=    -121.034138581788     t=     2784.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46046 E=    -119.599159872542     steps=   90 RMS= 0.66630E-02 Markov E=    -121.034138581788     t=     2784.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46047 E=    -120.984542325473     steps=  108 RMS= 0.63980E-02 Markov E=    -121.034138581788     t=     2784.7
guidesymopt> initial guidesym value for identity orientation=    -20.39910961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43895885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42415303     iterations=     8 aa     0.951935        0.126167         1.03987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23486312     iterations=     8 aa     0.522178        -1.90342         2.44798    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21833852     iterations=    10 aa    -0.153509        -1.29319         2.53503    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44338615     iterations=    13 aa    -0.440547E-01    0.890200         1.58296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28430568     iterations=    12 aa     -1.44985        0.405324       -0.269940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39599532     iterations=    13 aa      2.07377         1.27304        0.170410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38044870     iterations=    12 aa      1.42612        0.273198E-01    0.907446E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53170172     iterations=    12 aa      2.10032        -1.10300        0.476299    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55574125     iterations=     9 aa    -0.738485       -0.758307        -2.99046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53170172     iterations=    24 aa    -0.811059        0.309436         1.12837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38044870     iterations=    10 aa      1.41033       -0.230172       -0.207551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35241340     iterations=     9 aa      1.67813        0.259214       -0.809723    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65059135     iterations=    11 aa     0.870814        -1.10187         2.69677    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78948846     iterations=    12 aa    -0.821762        -1.91681        0.438620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61000575     iterations=     9 aa     0.789182       -0.447770         1.02148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38044870     iterations=    11 aa     -1.58218       -0.802076        0.742056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38077406     iterations=    18 aa     0.589411E-01    0.780971         1.84972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43895885     iterations=     9 aa     0.584919E-01    0.555020E-01    -2.61784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39599532     iterations=    10 aa      2.45439       -0.258121E-01   -0.334076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21833852     iterations=    11 aa    -0.897524        0.353842       -0.777895    
guidesymopt> BEST orientation guidesym value     -20.78948846     for aa    -0.8217621085        -1.916813669        0.4386201597     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9845423     RMS=    0.6397954893E-02
guidesymcheck> mean and sd:         0.4739874961        0.4055640891 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1227157292        2.1227157292       -3.8150960705
guidesymcheck> mean and sd:         0.4480707214        0.3438244437 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.5509520725        2.1768125646       -3.4540113877
      32        1.6256806947        2.9328583670       -3.6270579911
guidesymcheck> suggest replacing atom       32 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46048 E=     -119.9383597419 steps=   79 RMS= 0.57417E-02                               t=     2784.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46049 E=     -119.5969053639 steps=   90 RMS= 0.75890E-02                               t=     2784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46050 E=    -119.738431031315     steps=  123 RMS= 0.61054E-02 Markov E=    -120.984542325473     t=     2784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46051 E=    -120.012451402798     steps=  103 RMS= 0.69501E-02 Markov E=    -120.984542325473     t=     2785.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46052 E=    -120.771293142559     steps=   64 RMS= 0.68480E-02 Markov E=    -120.984542325473     t=     2785.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46053 E=    -121.226780233040     steps=  128 RMS= 0.72491E-02 Markov E=    -120.984542325473     t=     2785.1
guidesymopt> initial guidesym value for identity orientation=    -20.21490784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61677640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60228011     iterations=    15 aa     0.140602        0.689629         1.83298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53005904     iterations=    20 aa      1.30693         2.61670       -0.444134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32910412     iterations=    12 aa    -0.117927         1.21673       -0.477976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42210805     iterations=    11 aa    -0.255636        -1.66116        -1.92580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42210805     iterations=    10 aa     -1.82912       -0.791046         1.30541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60228011     iterations=    24 aa     0.561647       -0.513152        -2.23424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31476860     iterations=     9 aa    -0.184036        0.815553E-01    -2.21709    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88199224     iterations=    13 aa     -2.33257        0.360366        -1.03452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83157463     iterations=    15 aa    -0.305056        -2.42316       -0.767803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83231255     iterations=    10 aa      2.14431        0.577351       -0.570071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42210805     iterations=     7 aa      1.42988        0.763202E-01    0.978144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40725018     iterations=    15 aa      2.59030         1.75111        0.280286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36784471     iterations=    17 aa      1.10907         1.13898       -0.798571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83231255     iterations=     9 aa    -0.525003       -0.836774        0.448959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53005904     iterations=    11 aa      1.74377         2.40399       -0.490005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40725018     iterations=    12 aa      3.02683        0.358769        0.241123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39919702     iterations=    13 aa     0.734992       -0.569191       -0.605230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82068754     iterations=    18 aa     0.690283       -0.730374       -0.101994E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32579113     iterations=     7 aa     0.219761E-01     2.67832        0.361744E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31476860     iterations=     7 aa    -0.158837       -0.501329E-01   -0.775465    
guidesymopt> BEST orientation guidesym value     -20.88199224     for aa     -2.332565504        0.3603663634        -1.034518657     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2267802     RMS=    0.7249101963E-02
guidesymcheck> mean and sd:         0.4783647255        0.3692839133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8862793586        1.8862793586       -3.8197871603
guidesymcheck> mean and sd:         0.4945017914        0.3944518516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.0961468923        3.0427552292       -3.4980130459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46054 E=    -120.548906680536     steps=   78 RMS= 0.69518E-02 Markov E=    -121.226780233040     t=     2785.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46055 E=    -120.134589360481     steps=  111 RMS= 0.73986E-02 Markov E=    -121.226780233040     t=     2785.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46056 E=    -120.174920510022     steps=   77 RMS= 0.66659E-02 Markov E=    -121.226780233040     t=     2785.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46057 E=    -120.138014533336     steps=   85 RMS= 0.69502E-02 Markov E=    -121.226780233040     t=     2785.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46058 E=    -119.877382093701     steps=   79 RMS= 0.74920E-02 Markov E=    -121.226780233040     t=     2785.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46059 E=    -118.372280439501     steps=   99 RMS= 0.72400E-02 Markov E=    -121.226780233040     t=     2785.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46060 E=    -121.171897177168     steps=   61 RMS= 0.73872E-02 Markov E=    -121.226780233040     t=     2785.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46061 E=    -120.143143448115     steps=   86 RMS= 0.69034E-02 Markov E=    -121.226780233040     t=     2785.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46062 E=    -121.226524000841     steps=   65 RMS= 0.74769E-02 Markov E=    -121.226780233040     t=     2785.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46063 E=    -120.859912764798     steps=   82 RMS= 0.72598E-02 Markov E=    -121.226524000841     t=     2785.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46064 E=    -119.931025722244     steps=   76 RMS= 0.55084E-02 Markov E=    -121.226524000841     t=     2785.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46065 E=    -120.122514169303     steps=  109 RMS= 0.63096E-02 Markov E=    -121.226524000841     t=     2785.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46066 E=    -121.224972839844     steps=   70 RMS= 0.70953E-02 Markov E=    -121.226524000841     t=     2785.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46067 E=    -120.569827699153     steps=   77 RMS= 0.64788E-02 Markov E=    -121.224972839844     t=     2785.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46068 E=    -119.935879875174     steps=   91 RMS= 0.62657E-02 Markov E=    -121.224972839844     t=     2785.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46069 E=    -121.139012221854     steps=  106 RMS= 0.68027E-02 Markov E=    -121.224972839844     t=     2785.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46070 E=    -120.395211628862     steps=  108 RMS= 0.72125E-02 Markov E=    -121.224972839844     t=     2786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46071 E=    -119.292034791558     steps=  108 RMS= 0.72042E-02 Markov E=    -121.224972839844     t=     2786.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46072 E=    -121.322012152044     steps=  144 RMS= 0.53414E-02 Markov E=    -121.224972839844     t=     2786.2
guidesymopt> initial guidesym value for identity orientation=    -20.24974549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77379407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69636636     iterations=    17 aa      1.47977         2.54844       -0.724014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77379407     iterations=    18 aa     0.476795        -2.33635       -0.453787    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94070634     iterations=     7 aa    -0.222679        -2.25103        0.729123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67737280     iterations=    16 aa     0.767602         2.18056        0.638785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94070634     iterations=     9 aa     -1.93914        -1.01826       -0.385128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75953655     iterations=     7 aa      1.26992        -1.18716        -1.31179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41304427     iterations=    12 aa    -0.218480        0.335228        0.969429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69636636     iterations=     8 aa     -2.28237         1.35770        0.139607    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69636636     iterations=    15 aa    -0.853325E-01   -0.572460        -1.89841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67737280     iterations=     9 aa    -0.904672         2.46064         1.23374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77210305     iterations=    11 aa     0.138991        -1.00143        -1.07753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39872221     iterations=     9 aa     -1.07850        0.992578         1.02304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27568026     iterations=    17 aa     -1.92905         1.91815        0.620912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77379407     iterations=     9 aa      1.26276        -1.97011       -0.950726E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77379407     iterations=    12 aa      2.31079         1.70064         1.21836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75953655     iterations=    13 aa     -1.46601       -0.611624        0.456356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54487392     iterations=    11 aa      2.03725       -0.331734        0.685668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77379407     iterations=    18 aa    -0.984129       -0.398281         2.40075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21372978     iterations=     7 aa     0.515211        -1.82755         1.87946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75953655     iterations=    11 aa    -0.701588         1.87250        -1.93648    
guidesymopt> BEST orientation guidesym value     -20.94070634     for aa     -1.939136811        -1.018258079       -0.3851284171     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3220122     RMS=    0.5341357459E-02
guidesymcheck> mean and sd:         0.4847757631        0.3445330153 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5278822526        0.4506283830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        2.6216659547        3.3698830339       -3.7366477761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46073 E=    -121.340291471324     steps=   50 RMS= 0.74328E-02 Markov E=    -121.322012152044     t=     2786.2
guidesymopt> initial guidesym value for identity orientation=    -20.34003147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68415644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50253009     iterations=    11 aa     -1.87028         2.46787         1.10043    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68415644     iterations=    15 aa     -1.23503       -0.773740         2.16842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45014639     iterations=    16 aa    -0.594267       -0.492195         2.81812    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38594409     iterations=    12 aa     -1.41775        0.556538         1.05128    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80500444     iterations=    16 aa      1.07465        -2.99836        -1.44134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46626915     iterations=    21 aa    -0.205094        -1.66385        -1.95411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32777137     iterations=    17 aa     0.773313         1.47519        0.730427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56403821     iterations=     7 aa      1.72216        0.703439        -1.52010    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88327974     iterations=     8 aa    -0.106154        0.861577        -1.10019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72149634     iterations=     9 aa     -2.71107       -0.909853        0.624943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27675474     iterations=     5 aa      2.80672        0.704674       -0.529470    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89199861     iterations=    11 aa    -0.494059        -1.08932        -2.08846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32777137     iterations=     7 aa      1.13929        -1.79550         2.22093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56874998     iterations=     8 aa    -0.434690        0.157227         2.23929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27916004     iterations=     7 aa      1.20818        -1.76230        -1.96970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88327974     iterations=     7 aa     0.290358        -2.37694       -0.576867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40672176     iterations=     8 aa    -0.226351       -0.639235       -0.516423E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46302163     iterations=    11 aa     -1.96148        0.451373       -0.338494E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80500444     iterations=    12 aa    -0.571970         2.41296         1.06102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53527927     iterations=    10 aa     -1.42601        0.653668         1.52154    
guidesymopt> BEST orientation guidesym value     -20.89199861     for aa    -0.4940589547        -1.089317476        -2.088460763     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3402915     RMS=    0.7432793087E-02
guidesymcheck> mean and sd:         0.5035242295        0.3855949501 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7222432410        1.7222432410       -3.8007849770
guidesymcheck> mean and sd:         0.4825858427        0.4230392198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.7355473405        3.4931739124       -3.8580379714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46074 E=    -121.341141324841     steps=   94 RMS= 0.53133E-02 Markov E=    -121.340291471324     t=     2786.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46075 E=    -120.676916018874     steps=  115 RMS= 0.70107E-02 Markov E=    -121.341141324841     t=     2786.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46076 E=    -120.441005160275     steps=   92 RMS= 0.45735E-02 Markov E=    -121.341141324841     t=     2786.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46077 E=    -120.173543363769     steps=   67 RMS= 0.63334E-02 Markov E=    -121.341141324841     t=     2786.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46078 E=    -120.606109330356     steps=  151 RMS= 0.67866E-02 Markov E=    -121.341141324841     t=     2786.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46079 E=    -121.340238783580     steps=   72 RMS= 0.67765E-02 Markov E=    -121.341141324841     t=     2786.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46080 E=    -119.059625084608     steps=   96 RMS= 0.65175E-02 Markov E=    -121.340238783580     t=     2786.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46081 E=    -120.482744450900     steps=  139 RMS= 0.77196E-02 Markov E=    -121.340238783580     t=     2786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46082 E=    -119.597726575811     steps=  102 RMS= 0.57653E-02 Markov E=    -121.340238783580     t=     2786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46083 E=    -120.495937099473     steps=   56 RMS= 0.72688E-02 Markov E=    -121.340238783580     t=     2786.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46084 E=    -119.775159910423     steps=  131 RMS= 0.71182E-02 Markov E=    -121.340238783580     t=     2786.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46085 E=    -120.891836054145     steps=   98 RMS= 0.73395E-02 Markov E=    -121.340238783580     t=     2787.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46086 E=    -120.893001971187     steps=   65 RMS= 0.69257E-02 Markov E=    -121.340238783580     t=     2787.0
guidesymopt> initial guidesym value for identity orientation=    -20.45798154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11925357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88929738     iterations=     7 aa     -1.74385       -0.571680        -1.67051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94111463     iterations=     9 aa      2.12938         2.17478       -0.698925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62093822     iterations=     9 aa     0.216607         1.12337        -2.22405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96108771     iterations=     7 aa    -0.711966        -1.71185         1.59317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85781069     iterations=    14 aa     -1.94231       -0.999012       -0.407276    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11925357     iterations=    14 aa     -1.23207         1.81855       -0.199575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85781069     iterations=    29 aa     -2.25604         1.28614        -1.36058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55271091     iterations=    16 aa     0.554627        0.177262       -0.245372    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11925357     iterations=     9 aa     0.415855       -0.874445       -0.606311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94346744     iterations=    15 aa     0.437065E-01    0.905678        -1.51250    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11925357     iterations=    15 aa      1.07831        0.112255         1.64970    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11925357     iterations=     8 aa    -0.823429        -1.05566        -2.57296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77147896     iterations=    12 aa     -1.13654        0.804080E-01     1.09496    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11925357     iterations=    17 aa      1.39495         2.21379        -1.31166    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11925357     iterations=    21 aa     -1.49748         1.59753       -0.220539E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85781069     iterations=    29 aa      1.02820        0.208981        -1.14899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94111463     iterations=    12 aa    -0.655337         2.65146       -0.307472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96108771     iterations=    15 aa      1.55617        0.299009E-01   -0.150510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88929738     iterations=    11 aa     0.735453E-01    -1.55660        0.317911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62093822     iterations=    21 aa      1.04897        -2.05993       -0.584523    
guidesymopt> BEST orientation guidesym value     -21.11925357     for aa    -0.8234288023        -1.055664066        -2.572960780     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8930020     RMS=    0.6925730229E-02
guidesymcheck> mean and sd:         0.4705491226        0.4516119277 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      32        1.9043296762        1.9043296762       -3.6620980270
      23        2.1429552164        2.1429552164       -3.7961822338
      18        2.2919371055        2.2919371055       -3.7809540800
guidesymcheck> suggest replacing atom       18 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46087 E=     -120.8928221030 steps=   57 RMS= 0.66021E-02                               t=     2787.1
guidesymcheck> suggest replacing atom       32 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46088 E=     -120.0641010174 steps=   55 RMS= 0.53132E-02                               t=     2787.1
guidesymcheck> mean and sd:         0.4386270258        0.3440816909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4959739769        3.7879110824       -3.7893617831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46089 E=    -120.793213792733     steps=  129 RMS= 0.72349E-02 Markov E=    -120.893001971187     t=     2787.2
guidesymopt> initial guidesym value for identity orientation=    -20.47018581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78519893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28790125     iterations=    10 aa     0.990584        -1.04329        -1.97028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58982292     iterations=     9 aa     0.547369E-01    -2.17208         2.15125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44181835     iterations=    14 aa      1.50739        -1.05041        0.605129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49331070     iterations=    14 aa     0.907724        0.945704         1.72732    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06503415     iterations=     9 aa     -2.37705       -0.706230         1.10639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75237925     iterations=    16 aa      1.83346        -1.15923        0.267492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50879291     iterations=    11 aa     -1.68680         2.38037       -0.555885E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91790389     iterations=    13 aa      3.42120       -0.819438       -0.449685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78519893     iterations=    10 aa    -0.694540E-01    -1.04381         1.38133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53016219     iterations=     7 aa     -1.04312         1.27860         1.19378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69673509     iterations=    13 aa      1.16110        -2.27058         1.31640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69673509     iterations=    18 aa     -2.15274         1.46406        -1.37105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42558015     iterations=    13 aa    -0.689099         1.82482       -0.855811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75237925     iterations=    23 aa     -1.07768        0.394643E-01     1.38401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91790389     iterations=    15 aa     0.618838E-02   -0.527115        -1.50961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78519893     iterations=    21 aa    -0.118297        -1.02758         1.29411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53016219     iterations=     9 aa    -0.200011        -1.60761       -0.739286E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75237925     iterations=     9 aa    -0.954602        -2.29317        -1.22638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78519893     iterations=     9 aa    -0.606829       -0.742307        0.248231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42558015     iterations=    11 aa     0.662845        -1.14729       -0.794928    
guidesymopt> BEST orientation guidesym value     -21.06503415     for aa     -2.377049746       -0.7062299802         1.106387755     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7932138     RMS=    0.7234909085E-02
guidesymcheck> mean and sd:         0.4292202244        0.3557487762 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.6154753982        1.6154753982       -3.6391793858
      44        1.7522884366        1.7522884366       -3.6924046425
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46090 E=     -119.8300398720 steps=   82 RMS= 0.70251E-02                               t=     2787.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46091 E=     -120.0380727366 steps=   77 RMS= 0.50012E-02                               t=     2787.3
guidesymcheck> mean and sd:         0.4481766543        0.4147081870 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7725483066        3.3880237048       -2.2271539754
      23        1.8026140153        3.0857890458       -3.5257880035
guidesymcheck> suggest replacing atom       23 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46092 E=     -119.9999168570 steps=   78 RMS= 0.67148E-02                               t=     2787.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46093 E=     -120.7893091007 steps=   46 RMS= 0.70571E-02                               t=     2787.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46094 E=    -119.154017744287     steps=   77 RMS= 0.58009E-02 Markov E=    -120.793213792733     t=     2787.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46095 E=    -120.608378684986     steps=  138 RMS= 0.78913E-02 Markov E=    -120.793213792733     t=     2787.5
guidesymopt> initial guidesym value for identity orientation=    -19.97547921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39448195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13453056     iterations=     8 aa      1.13015        0.491184         1.25319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22983028     iterations=    34 aa     0.113523        -2.08372        -2.10126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33978711     iterations=     9 aa    -0.864217       -0.429971E-01     1.05322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13453056     iterations=    15 aa      1.16180        0.840194E-01    0.661361    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54984973     iterations=    16 aa    -0.774610       -0.444900       -0.573695    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98233981     iterations=     9 aa     -1.73919       -0.899115        0.591375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22983028     iterations=    14 aa     -1.57568       -0.267784        0.375094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32788755     iterations=     7 aa     0.189150        0.913864E-01   -0.698320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09053875     iterations=    12 aa     -1.20566        -1.26985        -1.19077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93062297     iterations=    12 aa    -0.376922       -0.107640        0.808308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17075163     iterations=     8 aa     -1.89268         1.69911         1.10707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39448195     iterations=    28 aa      3.18195       -0.563649         1.54927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20675614     iterations=    11 aa      2.04778         2.33945       -0.475235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22983028     iterations=    22 aa     -1.53228       -0.531202        0.630847    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74298075     iterations=    16 aa      1.79558        -1.25765        0.199530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71766008     iterations=    15 aa    -0.655451E-01     2.29907       -0.850664    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00339531     iterations=     9 aa      2.71537        0.311447        0.507439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71766008     iterations=    23 aa      1.11411        0.648972         2.33512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32788755     iterations=     6 aa     0.241893       -0.674843E-01    -2.13615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12128520     iterations=    10 aa      1.90012       -0.661850E-01     1.54557    
guidesymopt> BEST orientation guidesym value     -20.74298075     for aa      1.795581489        -1.257647883        0.1995300449     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6083787     RMS=    0.7891283795E-02
guidesymcheck> mean and sd:         0.4278175370        0.2971034469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6168075813        1.6168075813       -3.0162712198
guidesymcheck> mean and sd:         0.4777521065        0.3886168968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.2634452537        3.8802528350       -3.0162712198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46096 E=    -119.675994416264     steps=  144 RMS= 0.73567E-02 Markov E=    -120.608378684986     t=     2787.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46097 E=    -119.920462032216     steps=   76 RMS= 0.72586E-02 Markov E=    -120.608378684986     t=     2787.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46098 E=    -120.589523617330     steps=  122 RMS= 0.77583E-02 Markov E=    -120.608378684986     t=     2787.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46099 E=    -120.101847100892     steps=   74 RMS= 0.69301E-02 Markov E=    -120.608378684986     t=     2787.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46100 E=    -120.588856861448     steps=   59 RMS= 0.70613E-02 Markov E=    -120.608378684986     t=     2787.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46101 E=    -119.682804747868     steps=   59 RMS= 0.73898E-02 Markov E=    -120.608378684986     t=     2787.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46102 E=    -119.776925064470     steps=   79 RMS= 0.75262E-02 Markov E=    -120.608378684986     t=     2787.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46103 E=    -120.599293353632     steps=  104 RMS= 0.74760E-02 Markov E=    -120.608378684986     t=     2788.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46104 E=    -119.689102749456     steps=   74 RMS= 0.62813E-02 Markov E=    -120.608378684986     t=     2788.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46105 E=    -119.904864053567     steps=  134 RMS= 0.69182E-02 Markov E=    -120.608378684986     t=     2788.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46106 E=    -119.992732216495     steps=  151 RMS= 0.66074E-02 Markov E=    -120.608378684986     t=     2788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46107 E=    -120.607265371376     steps=   65 RMS= 0.71646E-02 Markov E=    -120.608378684986     t=     2788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46108 E=    -120.267470314963     steps=   84 RMS= 0.76972E-02 Markov E=    -120.607265371376     t=     2788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46109 E=    -119.478910270012     steps=   98 RMS= 0.69285E-02 Markov E=    -120.607265371376     t=     2788.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46110 E=    -120.315189753618     steps=   62 RMS= 0.74939E-02 Markov E=    -120.607265371376     t=     2788.3
guidesymopt> initial guidesym value for identity orientation=    -20.12865366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37279583    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67765637     iterations=    18 aa      1.15515        0.354846         1.92111    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82497650     iterations=    20 aa    -0.779329        -2.34501        -1.11049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26941328     iterations=     9 aa     -1.28248         1.39586         1.47716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67765637     iterations=    14 aa     -2.23507        -1.13354         1.30566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31910762     iterations=    23 aa      2.07775        -1.75588        -1.17700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08805542     iterations=    11 aa     0.301342         1.30350         1.75510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26941328     iterations=     8 aa     0.794575        -1.41322         1.23579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33562659     iterations=     8 aa    -0.578149        -1.01947         2.47604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39036554     iterations=     8 aa    -0.148800        0.909298         2.29989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38437969     iterations=    16 aa     0.642650        0.781329         2.93949    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26941328     iterations=    11 aa      1.27268        -1.20934         1.67859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20222821     iterations=    14 aa     -1.97207       -0.390103        0.667814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25764932     iterations=    10 aa      1.52722       -0.385090       -0.279061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13010152     iterations=     8 aa    -0.536528E-01     1.55606        0.243172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14709514     iterations=    10 aa     -1.84868        -1.35531         1.03536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89633220     iterations=     9 aa     0.862540         2.87969        0.573913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39036554     iterations=    12 aa     0.479628        0.552873        0.646994    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82497650     iterations=    27 aa     0.948711         1.00607        -2.70793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15296923     iterations=    10 aa      2.26696        -1.50249         1.03358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13010152     iterations=    12 aa     0.727778         1.40213       -0.566162    
guidesymopt> BEST orientation guidesym value     -20.82497650     for aa     0.9487114401         1.006068141        -2.707934613     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3151898     RMS=    0.7493896668E-02
guidesymcheck> mean and sd:         0.4716390724        0.3752262520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0135520421        2.0135520421       -3.0420667693
guidesymcheck> mean and sd:         0.4465477687        0.3294351466 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5467234110        3.5602754532       -3.0420667693
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46111 E=    -119.895661762641     steps=  154 RMS= 0.63979E-02 Markov E=    -120.315189753618     t=     2788.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46112 E=    -119.393306341944     steps=  100 RMS= 0.72319E-02 Markov E=    -120.315189753618     t=     2788.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46113 E=    -120.160583153570     steps=  109 RMS= 0.78627E-02 Markov E=    -120.315189753618     t=     2788.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46114 E=    -119.273405726338     steps=   64 RMS= 0.70244E-02 Markov E=    -120.315189753618     t=     2788.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46115 E=    -119.293712921859     steps=  112 RMS= 0.72102E-02 Markov E=    -120.315189753618     t=     2788.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46116 E=    -118.858374006417     steps=   80 RMS= 0.62806E-02 Markov E=    -120.315189753618     t=     2788.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46117 E=    -120.394461843645     steps=  115 RMS= 0.58393E-02 Markov E=    -120.315189753618     t=     2788.8
guidesymopt> initial guidesym value for identity orientation=    -19.52526586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41546851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40896722     iterations=     9 aa      2.28805         1.07738         1.22165    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74122827     iterations=    11 aa     0.511269       -0.882657       -0.528183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40896722     iterations=    21 aa     -1.78838        -2.08531        -1.42060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50785881     iterations=    11 aa    -0.390925       -0.869102        0.502261    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74122827     iterations=    15 aa     0.323019       -0.995936       -0.912364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75466609     iterations=     6 aa     -1.67310       -0.539419E-01     1.53627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04103204     iterations=    19 aa      1.88127        0.486347       -0.656058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60013800     iterations=    10 aa      2.72419         1.77602        0.299743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49545963     iterations=    12 aa     -1.92618       -0.376100        0.150297E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78850482     iterations=    20 aa      1.74152       -0.882857         2.01123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40896722     iterations=    12 aa     -1.00302        -1.02628         2.77094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50785881     iterations=    20 aa     -1.52058         2.12400         1.28717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40896722     iterations=    14 aa     0.757799        -2.10207       -0.516553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40896722     iterations=    12 aa     -1.09074       -0.268820         1.82972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50785881     iterations=    13 aa    -0.650198       -0.682537       -0.123436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40896722     iterations=    15 aa      2.11208         1.64240         1.37040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41546851     iterations=    11 aa      1.10454       -0.651229        -2.36689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65690037     iterations=    16 aa      1.30722       -0.641912         1.33757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76075364     iterations=    10 aa    -0.386765E-01    -1.28998        0.658026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61432342     iterations=    14 aa     0.495938        -1.74257        0.192759    
guidesymopt> BEST orientation guidesym value     -20.74122827     for aa     0.3230187355       -0.9959359802       -0.9123636847     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3944618     RMS=    0.5839302898E-02
guidesymcheck> mean and sd:         0.3619663802        0.2579310592 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3868594835        0.3139828442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7131400603        2.3854341035       -2.8087621390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46118 E=    -119.816645827416     steps=  106 RMS= 0.76144E-02 Markov E=    -120.394461843645     t=     2788.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46119 E=    -118.911284277791     steps=  155 RMS= 0.78474E-02 Markov E=    -120.394461843645     t=     2789.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46120 E=    -118.499561884724     steps=  100 RMS= 0.54018E-02 Markov E=    -120.394461843645     t=     2789.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46121 E=    -120.179227980520     steps=   98 RMS= 0.76728E-02 Markov E=    -120.394461843645     t=     2789.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46122 E=    -119.451119809083     steps=   82 RMS= 0.72025E-02 Markov E=    -120.394461843645     t=     2789.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46123 E=    -119.555984787118     steps=   89 RMS= 0.59201E-02 Markov E=    -120.394461843645     t=     2789.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46124 E=    -120.485288691252     steps=   78 RMS= 0.72697E-02 Markov E=    -120.394461843645     t=     2789.3
guidesymopt> initial guidesym value for identity orientation=    -20.01164472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46557030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53605120     iterations=     9 aa      2.23200       -0.425884        0.641454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86726004     iterations=    11 aa     -1.20597         1.64977        0.507179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89607194     iterations=    17 aa      1.99735         1.31520        0.868047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83403816     iterations=     9 aa     0.407668         1.31266       -0.732322    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59964979     iterations=    12 aa      2.40659       -0.540494        -1.03841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03897544     iterations=    17 aa     -3.14511       -0.484418       -0.757373E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88250005     iterations=     9 aa    -0.231648         1.69251         2.27874    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68526235     iterations=    13 aa    -0.940434         1.95678       -0.405273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78122091     iterations=    16 aa    -0.349283       -0.868624       -0.402395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89607194     iterations=    10 aa    -0.793695        0.466416       -0.514917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46557030     iterations=    16 aa    -0.721733        -2.11820        0.551127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91390848     iterations=     7 aa    -0.908340        -1.56814         1.30621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53605120     iterations=    11 aa      1.82217        -1.23594        0.197727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99986472     iterations=     7 aa     -1.70638       -0.645235         1.98054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46557030     iterations=    17 aa     -1.91616        -1.07147       -0.270492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83589540     iterations=     8 aa     0.471615       -0.266003         2.48715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03897544     iterations=    17 aa    -0.143599E-01    0.547294E-01    -2.70022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59964979     iterations=     7 aa     -2.08762         1.92185         1.39935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88250005     iterations=     9 aa      1.07487        0.700809        0.445802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59964979     iterations=    12 aa     -1.05099        0.698606        -2.51570    
guidesymopt> BEST orientation guidesym value     -20.68526235     for aa    -0.9404338129         1.956775770       -0.4052732906     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4852887     RMS=    0.7269713175E-02
guidesymcheck> mean and sd:         0.4686283988        0.5069667009 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        2.2402365031        2.2402365031       -3.7055928799
      55        2.4389961588        2.4389961588       -3.2690210296
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46125 E=     -119.3990190439 steps=  117 RMS= 0.64081E-02                               t=     2789.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46126 E=     -120.1458193260 steps=  130 RMS= 0.64383E-02                               t=     2789.4
guidesymcheck> mean and sd:         0.4298583381        0.3930281819 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       4        1.6178614093        3.2959807128       -3.2830104212
      18        1.7403936183        3.2354403560       -3.6767632124
      41        1.8076102409        3.3555203084       -3.7532369680
guidesymcheck> suggest replacing atom       41 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46127 E=     -119.4066607882 steps=   88 RMS= 0.65436E-02                               t=     2789.5
guidesymcheck> suggest replacing atom        4 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46128 E=     -119.5598310103 steps=   68 RMS= 0.63661E-02                               t=     2789.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46129 E=    -120.392153954505     steps=  111 RMS= 0.58045E-02 Markov E=    -120.485288691252     t=     2789.6
guidesymopt> initial guidesym value for identity orientation=    -20.04313321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62412598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99952037     iterations=     8 aa    -0.180781         1.63523         1.50553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02121841     iterations=     9 aa      1.34082        -1.07861         1.29507    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88375813     iterations=    23 aa    -0.658179        0.673282       -0.138460    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05221718     iterations=    11 aa      3.19141        0.832586        -1.55201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25056416     iterations=     9 aa      2.81467       -0.314502        -1.45561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33086809     iterations=    15 aa    -0.143668         2.23518        -1.41942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97519811     iterations=    14 aa     0.793467        -1.53207        0.223635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97519811     iterations=     8 aa     0.765889E-02     1.44389       -0.546787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97316978     iterations=     9 aa     -1.21587        -1.39493        -1.76220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01866662     iterations=    14 aa      1.60073       -0.708576        0.807945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38676746     iterations=     9 aa     0.479845         1.93859        0.614599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05221718     iterations=     9 aa     -1.71622         1.27871        0.154626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97519811     iterations=    10 aa     -1.18768        0.907225        0.968626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56796100     iterations=    16 aa    -0.812367       -0.395127       -0.748399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38676746     iterations=     9 aa      2.06890        0.220636       -0.968896    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05221718     iterations=     9 aa     0.574802         2.32403        -1.13582    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05221718     iterations=     9 aa    -0.414416        -1.16697        -2.04663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88375813     iterations=    15 aa    -0.941683        0.246522        0.860024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96329204     iterations=     5 aa    -0.356709         1.13713       -0.128040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57532874     iterations=     9 aa     0.886609       -0.446457        -2.47033    
guidesymopt> BEST orientation guidesym value     -21.05221718     for aa     0.5748022347         2.324031139        -1.135821021     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3921540     RMS=    0.5804461187E-02
guidesymcheck> mean and sd:         0.4210388738        0.4395912873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.7394513340        2.7394513340       -3.7410100299
guidesymcheck> mean and sd:         0.4192877465        0.4199891030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.3376524027        5.0771037367       -3.7410100299
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46130 E=    -120.626283759980     steps=   85 RMS= 0.63393E-02 Markov E=    -120.392153954505     t=     2789.7
guidesymopt> initial guidesym value for identity orientation=    -19.81187691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53495352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53495352     iterations=    19 aa     0.770777E-01     1.02467        -1.69186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34918089     iterations=    22 aa     0.183354         1.01995         1.15943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79862372     iterations=     9 aa     -1.59223       -0.678520       -0.558440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25737741     iterations=    12 aa     0.742935        0.801839       -0.194002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01827377     iterations=    19 aa      2.80190        0.724512        0.605745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42379614     iterations=    10 aa    -0.914944       -0.231229        -1.06024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01219700     iterations=     9 aa     -1.54078       -0.189297        0.434663    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14013741     iterations=    19 aa     0.838941       -0.567722        0.314887    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14013741     iterations=    17 aa     -1.65939         1.34333        0.102062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85841114     iterations=    12 aa    -0.415492        0.718189E-01   -0.426559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53495352     iterations=    11 aa      2.26443       -0.446609        0.567199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53495352     iterations=    10 aa     -1.01578       -0.255935         1.80273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02061418     iterations=     7 aa     0.452934         2.29343         1.03775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53495352     iterations=    12 aa      1.27614         2.81641         1.42056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53495352     iterations=    14 aa    -0.776704        0.460701        0.363026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53495352     iterations=    11 aa    -0.324478        0.873423       -0.901744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53495352     iterations=    18 aa     -1.01429       -0.235683         1.76934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01827377     iterations=    21 aa      1.52103         2.86855        0.685429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03039954     iterations=    12 aa     -2.53367        0.975329E-01   -0.583818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42379614     iterations=     8 aa     0.187208E-01   -0.985639         1.43028    
guidesymopt> BEST orientation guidesym value     -21.14013741     for aa     0.8389409456       -0.5677220444        0.3148869554     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6262838     RMS=    0.6339253640E-02
guidesymcheck> mean and sd:         0.3973038201        0.3892725479 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.5882248465        1.5882248465       -3.7087541522
      51        1.6585496528        1.6585496528       -3.5750085299
      41        1.7669760580        1.7669760580       -3.5681836858
guidesymcheck> suggest replacing atom       41 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46131 E=     -119.0894972973 steps=   47 RMS= 0.76687E-02                               t=     2789.7
guidesymcheck> suggest replacing atom       23 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46132 E=     -119.2077065330 steps=   85 RMS= 0.75976E-02                               t=     2789.8
guidesymcheck> mean and sd:         0.4045881665        0.4271262789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.5229540863        3.4353107095       -3.7874508706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46133 E=    -119.157201322979     steps=   92 RMS= 0.70672E-02 Markov E=    -120.626283759980     t=     2789.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46134 E=    -119.758475968347     steps=   55 RMS= 0.45788E-02 Markov E=    -120.626283759980     t=     2789.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46135 E=    -120.630895774486     steps=   65 RMS= 0.68852E-02 Markov E=    -120.626283759980     t=     2789.9
guidesymopt> initial guidesym value for identity orientation=    -19.81606656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57913033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35289661     iterations=    12 aa     0.770516        0.597682       -0.219969    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03056457     iterations=    15 aa     -2.21609        0.258200        0.742263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35289661     iterations=    14 aa      1.02223        0.159457        -1.14389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02340125     iterations=     8 aa     -1.41837         1.32978        0.705002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17747250     iterations=    12 aa     0.575625         1.77885         2.62550    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03056457     iterations=     8 aa    -0.628156         2.10353       -0.597881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89670926     iterations=     6 aa      1.87204       -0.537232         1.43797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94387923     iterations=     6 aa     0.242008        -1.69377       -0.705079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04780060     iterations=    13 aa     0.908323E-01    0.785129         1.62251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92916152     iterations=    12 aa      1.72022        -2.35180       -0.114701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35289661     iterations=    18 aa      1.11366       -0.621287        -2.31553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57913033     iterations=     9 aa      2.00213        -1.00940        0.260188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10296564     iterations=     7 aa      2.63487        -1.40689         1.08063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01672780     iterations=    10 aa    -0.708676         1.91718        -1.94580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29815682     iterations=    11 aa     0.996224         2.02539        0.289868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27009614     iterations=    14 aa    -0.454353        -1.20934        0.265696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02340125     iterations=    10 aa    -0.540979         1.80173       -0.776978E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92916152     iterations=    12 aa    -0.112840        0.221785       -0.985400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01672780     iterations=    26 aa     -1.16255         1.41571        -1.51444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10296564     iterations=    10 aa     -2.57518       -0.388397       -0.726845    
guidesymopt> BEST orientation guidesym value     -21.03056457     for aa     -2.216085062        0.2581998122        0.7422627089     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6308958     RMS=    0.6885219632E-02
guidesymcheck> mean and sd:         0.4314596538        0.4680737642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.5063217263        2.5063217263       -3.8746918293
guidesymcheck> mean and sd:         0.4116728099        0.4040409827 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.6294489597        2.0950766951       -3.5940210451
      41        1.8087353867        3.1653937620       -3.5641368016
guidesymcheck> suggest replacing atom       41 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46136 E=     -119.1440751995 steps=   51 RMS= 0.52834E-02                               t=     2790.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46137 E=     -119.6773731677 steps=   51 RMS= 0.65372E-02                               t=     2790.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46138 E=    -120.545959974505     steps=  119 RMS= 0.76352E-02 Markov E=    -120.630895774486     t=     2790.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46139 E=    -120.629397061416     steps=   81 RMS= 0.77949E-02 Markov E=    -120.630895774486     t=     2790.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46140 E=    -119.389338579379     steps=  120 RMS= 0.66305E-02 Markov E=    -120.629397061416     t=     2790.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46141 E=    -119.918692966216     steps=   73 RMS= 0.70977E-02 Markov E=    -120.629397061416     t=     2790.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46142 E=    -120.627260853205     steps=   68 RMS= 0.64369E-02 Markov E=    -120.629397061416     t=     2790.3
guidesymopt> initial guidesym value for identity orientation=    -19.83176492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61626024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99906504     iterations=    40 aa     -1.30113         1.19294        -1.31338    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61626024     iterations=    10 aa     0.242038         1.07260        -1.98590    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30657797     iterations=    12 aa     -1.14697       -0.678976       -0.875252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10550633     iterations=    10 aa     0.375499        0.592473       -0.138874E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04970189     iterations=     9 aa     -2.10513        0.590636        0.567582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04970189     iterations=    14 aa     0.223283        -1.04448        -1.08746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61626024     iterations=     8 aa    -0.177527        0.961857        -1.25399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03257998     iterations=     7 aa    -0.458326       -0.887313       -0.899048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03186499     iterations=     8 aa      1.43421        0.866987        -1.47144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61626024     iterations=    22 aa      2.25853       -0.411126        0.568198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03186499     iterations=     9 aa     0.306830         1.45191       -0.183175    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61626024     iterations=     8 aa     -1.01742       -0.527590         2.17641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99906504     iterations=    14 aa     -1.32887         1.14165        -1.26694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33597016     iterations=     8 aa      2.14053        -1.81131        -1.36385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83133836     iterations=    13 aa    -0.878048        -1.04624        0.850553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30657797     iterations=    15 aa      1.28683         1.35959       -0.323480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95217595     iterations=    13 aa      2.92438       -0.150977        0.196878    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87634994     iterations=    13 aa     0.289218         1.46205       -0.804234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96521800     iterations=     7 aa     -1.04307        0.320877        -1.35518    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04970189     iterations=    11 aa     0.881024       -0.511644        0.431265    
guidesymopt> BEST orientation guidesym value     -21.04970189     for aa     -2.105125888        0.5906360677        0.5675824692     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6272609     RMS=    0.6436876508E-02
guidesymcheck> mean and sd:         0.4281530795        0.4678095681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.5982776400        2.5982776400       -3.8783488807
guidesymcheck> mean and sd:         0.4072933723        0.4006719144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8740142900        3.1882376747       -3.5679851654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46143 E=    -120.480301319882     steps=   65 RMS= 0.77124E-02 Markov E=    -120.627260853205     t=     2790.3
guidesymopt> initial guidesym value for identity orientation=    -19.65972698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07242936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90562727     iterations=    10 aa     0.998266        -1.22040         1.04725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97041810     iterations=    10 aa     -1.94275         1.50986         1.53440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89505865     iterations=     9 aa      1.24485         1.33029         1.49229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07242936     iterations=    11 aa     0.235094         2.28118        -1.02504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37536814     iterations=    14 aa      1.53661        -1.68406       -0.797971E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02365281     iterations=     8 aa     0.692972       -0.806449         1.35473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69675514     iterations=    14 aa      1.29728       -0.452985        -1.15063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37536814     iterations=    12 aa      2.40958        0.814178         1.03351    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92245236     iterations=    10 aa    -0.693237         1.30105         1.02351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75881507     iterations=    10 aa      3.01424       -0.879628E-01   -0.259377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75589002     iterations=    18 aa     -1.29662        0.841674        0.696279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18588126     iterations=    19 aa    -0.282940        -2.26153        0.760882    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07242936     iterations=    12 aa      1.17170        0.757300         2.38039    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07242936     iterations=    19 aa     0.150083        -1.10159        -1.19063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97041810     iterations=    16 aa      1.21636       -0.919750         2.32965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89504161     iterations=    13 aa      1.32744        -2.89049        0.306309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26139550     iterations=    11 aa      1.55222        -2.63840        -1.44374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14779277     iterations=    13 aa     -1.84777        0.441929        0.241669    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07242936     iterations=    13 aa     0.535831       -0.902718       -0.469897    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07242936     iterations=    15 aa     0.120989        -1.11159        -1.23875    
guidesymopt> BEST orientation guidesym value     -21.07242936     for aa     0.2350935976         2.281183428        -1.025042579     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4803013     RMS=    0.7712384715E-02
guidesymcheck> mean and sd:         0.4037007113        0.4394059606 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.6185558979        2.6185558979       -3.7992096799
guidesymcheck> mean and sd:         0.3865281796        0.3803828264 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.6709140966        3.1468607947       -3.6398769590
      41        1.8967747821        3.1469673515       -3.5823352151
guidesymcheck> suggest replacing atom       41 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46144 E=     -119.7686104436 steps=   81 RMS= 0.69673E-02                               t=     2790.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46145 E=     -120.7118540039 steps=  115 RMS= 0.67225E-02                               t=     2790.5
guidesymcheck> new minimum improves the energy from     -120.4803013     to     -120.7118540    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46146 E=    -120.710680850370     steps=   62 RMS= 0.68530E-02 Markov E=    -120.711854003911     t=     2790.5
guidesymopt> initial guidesym value for identity orientation=    -20.02422649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21525650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18054191     iterations=    11 aa    -0.545847         1.78740        -1.78934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16007615     iterations=     7 aa      1.31393       -0.612357         1.39355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07263406     iterations=    11 aa      1.75604        0.341470        -2.02831    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96310049     iterations=    15 aa      3.18657        0.736941        -1.63474    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96310049     iterations=     6 aa     0.607819       -0.861876       -0.263151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18054191     iterations=     8 aa     0.597576         1.99494         1.97261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62905538     iterations=    14 aa      1.06438        0.186141        -1.43427    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96310049     iterations=    20 aa      1.20820        0.746233         2.39639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07263406     iterations=     9 aa     0.477563         1.33345       -0.411215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96310049     iterations=     7 aa    -0.398197         2.13011       -0.683216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18054191     iterations=     7 aa     0.433317        -1.94828        -1.83447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46539193     iterations=    11 aa    -0.374880       -0.867053        0.616539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83692156     iterations=    15 aa      2.42576         1.12788        0.164499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18054191     iterations=     5 aa    -0.813467        -1.71151         1.84293    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96310049     iterations=     7 aa     0.991005       -0.425153        0.734347    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96310049     iterations=    15 aa    -0.548041        -1.19763        -2.10685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62905538     iterations=    19 aa     -2.43297        0.676240        -1.26949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21525650     iterations=    12 aa     -2.77956        -1.11017        0.782867E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16007615     iterations=    12 aa     0.239200        -1.28976       -0.207771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60704145     iterations=    17 aa      1.01081        0.896767        -2.95533    
guidesymopt> BEST orientation guidesym value     -20.96310049     for aa    -0.3981971014         2.130113982       -0.6832157488     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7106809     RMS=    0.6852996923E-02
guidesymcheck> mean and sd:         0.4443188928        0.4567805442 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.1596271471        2.1596271471       -3.7888832374
      22        2.3560098911        2.3560098911       -3.8247479767
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46147 E=     -120.5036338264 steps=   93 RMS= 0.62693E-02                               t=     2790.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46148 E=     -120.2057811717 steps=   79 RMS= 0.74673E-02                               t=     2790.6
guidesymcheck> mean and sd:         0.3830861954        0.3144381059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4678546969        1.7203486652       -3.5620241291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46149 E=    -119.239455145375     steps=  112 RMS= 0.66736E-02 Markov E=    -120.710680850370     t=     2790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46150 E=    -119.814579179782     steps=   75 RMS= 0.65019E-02 Markov E=    -120.710680850370     t=     2790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46151 E=    -119.929537733359     steps=  113 RMS= 0.44917E-02 Markov E=    -120.710680850370     t=     2790.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46152 E=    -119.582393157028     steps=  115 RMS= 0.58062E-02 Markov E=    -120.710680850370     t=     2790.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46153 E=    -118.802447105228     steps=  144 RMS= 0.68109E-02 Markov E=    -120.710680850370     t=     2791.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46154 E=    -120.797359976431     steps=   67 RMS= 0.65825E-02 Markov E=    -120.710680850370     t=     2791.0
guidesymopt> initial guidesym value for identity orientation=    -19.97103062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14916182    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35403680     iterations=    13 aa      1.94024        -2.10072        -1.44300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83002995     iterations=     9 aa    -0.745497       -0.780431         1.85729    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46102361     iterations=    17 aa    -0.459524        -2.21740        0.794863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11420566     iterations=    21 aa     -1.02321         1.94724         1.46543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96570944     iterations=     9 aa     -1.03394        0.976817        0.408258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72955036     iterations=    14 aa     0.263490       -0.570851        -1.67088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09110265     iterations=    20 aa     0.211262       -0.978108        0.478070    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90392084     iterations=    17 aa     -1.60090         1.36911        0.126509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76140207     iterations=    13 aa      1.87082        0.687391E-01    -2.57700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76140207     iterations=    11 aa     0.690893        -1.77759        0.418546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92023110     iterations=    10 aa     -1.67613        0.656541         1.93644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35403680     iterations=    11 aa      2.12986        0.745277       -0.524268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83002995     iterations=     7 aa    -0.901975        0.154758        0.605449E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77658169     iterations=    12 aa      1.42333       -0.803501        -1.20120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13884871     iterations=    13 aa     -1.44358       -0.660266        0.880273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35403680     iterations=    10 aa     -1.07897        0.188258        -1.80638    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90392084     iterations=     9 aa     0.552178         2.27473        -1.12182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35403680     iterations=    18 aa     -1.09706        0.463870        -2.20657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59950133     iterations=    10 aa     0.694158        -2.23960       -0.515796    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90392084     iterations=    26 aa     -2.08590        0.597659        0.630432    
guidesymopt> BEST orientation guidesym value     -20.90392084     for aa     0.5521775576         2.274734608        -1.121817894     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7973600     RMS=    0.6582539230E-02
guidesymcheck> mean and sd:         0.4717115962        0.5283483920 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.2238215748        2.2238215748       -3.7548831330
      22        2.9073367996        2.9073367996       -3.7750381759
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46155 E=     -119.5399402616 steps=   78 RMS= 0.69669E-02                               t=     2791.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46156 E=     -120.7981002498 steps=   58 RMS= 0.76909E-02                               t=     2791.1
guidesymcheck> mean and sd:         0.4038318028        0.3733931337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8275949331        4.7349317328       -3.7774590328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46157 E=    -120.337836321213     steps=   89 RMS= 0.44653E-02 Markov E=    -120.797359976431     t=     2791.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46158 E=    -118.719758337276     steps=  132 RMS= 0.64687E-02 Markov E=    -120.797359976431     t=     2791.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46159 E=    -120.479323962824     steps=   83 RMS= 0.75607E-02 Markov E=    -120.797359976431     t=     2791.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46160 E=    -120.092318159312     steps=  137 RMS= 0.68825E-02 Markov E=    -120.797359976431     t=     2791.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46161 E=    -119.514441781738     steps=  106 RMS= 0.73828E-02 Markov E=    -120.797359976431     t=     2791.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46162 E=    -119.862279409825     steps=   91 RMS= 0.66988E-02 Markov E=    -120.797359976431     t=     2791.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46163 E=    -118.742852551274     steps=  162 RMS= 0.73268E-02 Markov E=    -120.797359976431     t=     2791.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46164 E=    -120.026872944266     steps=  126 RMS= 0.77183E-02 Markov E=    -120.797359976431     t=     2791.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46165 E=    -119.423610508086     steps=   88 RMS= 0.70132E-02 Markov E=    -120.797359976431     t=     2791.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46166 E=    -119.962247879102     steps=   85 RMS= 0.66767E-02 Markov E=    -120.797359976431     t=     2791.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46167 E=    -120.180953109248     steps=   74 RMS= 0.70557E-02 Markov E=    -120.797359976431     t=     2791.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46168 E=    -120.065989819105     steps=  104 RMS= 0.68163E-02 Markov E=    -120.797359976431     t=     2791.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46169 E=    -119.319448326993     steps=  124 RMS= 0.66828E-02 Markov E=    -120.797359976431     t=     2791.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46170 E=    -120.225638168474     steps=  136 RMS= 0.71061E-02 Markov E=    -120.797359976431     t=     2792.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46171 E=    -119.999111451049     steps=  109 RMS= 0.76399E-02 Markov E=    -120.797359976431     t=     2792.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46172 E=    -119.773664074497     steps=  177 RMS= 0.71706E-02 Markov E=    -120.797359976431     t=     2792.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46173 E=    -120.263277405725     steps=  111 RMS= 0.63278E-02 Markov E=    -120.797359976431     t=     2792.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46174 E=    -120.212532727557     steps=  124 RMS= 0.67761E-02 Markov E=    -120.797359976431     t=     2792.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46175 E=    -119.945489863458     steps=   69 RMS= 0.67295E-02 Markov E=    -120.797359976431     t=     2792.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46176 E=    -120.362248953728     steps=   81 RMS= 0.72296E-02 Markov E=    -120.797359976431     t=     2792.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46177 E=    -119.834796790855     steps=   65 RMS= 0.79376E-02 Markov E=    -120.797359976431     t=     2792.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46178 E=    -120.231033690676     steps=  136 RMS= 0.76888E-02 Markov E=    -120.797359976431     t=     2792.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46179 E=    -120.279079719406     steps=   64 RMS= 0.67295E-02 Markov E=    -120.797359976431     t=     2792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46180 E=    -119.224242535495     steps=  127 RMS= 0.78241E-02 Markov E=    -120.797359976431     t=     2792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46181 E=    -119.796990360320     steps=  113 RMS= 0.56892E-02 Markov E=    -120.797359976431     t=     2792.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46182 E=    -120.799134168376     steps=   62 RMS= 0.62338E-02 Markov E=    -120.797359976431     t=     2792.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46183 E=    -120.798228261378     steps=   52 RMS= 0.77272E-02 Markov E=    -120.799134168376     t=     2792.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46184 E=    -119.544007946370     steps=  100 RMS= 0.62946E-02 Markov E=    -120.798228261378     t=     2792.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46185 E=    -119.481885419231     steps=  106 RMS= 0.62800E-02 Markov E=    -120.798228261378     t=     2792.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46186 E=    -120.798033666235     steps=   78 RMS= 0.60732E-02 Markov E=    -120.798228261378     t=     2792.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46187 E=    -120.043764038718     steps=   93 RMS= 0.68533E-02 Markov E=    -120.798033666235     t=     2793.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46188 E=    -120.799464265855     steps=   70 RMS= 0.62730E-02 Markov E=    -120.798033666235     t=     2793.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46189 E=    -120.279032801326     steps=   53 RMS= 0.68598E-02 Markov E=    -120.799464265855     t=     2793.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46190 E=    -120.593195771977     steps=  103 RMS= 0.75245E-02 Markov E=    -120.799464265855     t=     2793.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46191 E=    -119.741887022018     steps=  169 RMS= 0.70600E-02 Markov E=    -120.799464265855     t=     2793.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46192 E=    -119.890434092216     steps=  154 RMS= 0.74829E-02 Markov E=    -120.799464265855     t=     2793.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46193 E=    -119.732853318964     steps=  101 RMS= 0.73428E-02 Markov E=    -120.799464265855     t=     2793.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46194 E=    -120.071212361545     steps=   86 RMS= 0.73756E-02 Markov E=    -120.799464265855     t=     2793.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46195 E=    -119.982727423112     steps=  132 RMS= 0.72206E-02 Markov E=    -120.799464265855     t=     2793.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46196 E=    -118.483083698438     steps=  162 RMS= 0.78214E-02 Markov E=    -120.799464265855     t=     2793.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46197 E=    -120.506692819615     steps=   81 RMS= 0.62201E-02 Markov E=    -120.799464265855     t=     2793.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46198 E=    -118.708081224442     steps=   94 RMS= 0.58311E-02 Markov E=    -120.799464265855     t=     2793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46199 E=    -120.798564113241     steps=   74 RMS= 0.70786E-02 Markov E=    -120.799464265855     t=     2793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46200 E=    -119.565783576809     steps=   93 RMS= 0.75912E-02 Markov E=    -120.798564113241     t=     2793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46201 E=    -118.868058867168     steps=   86 RMS= 0.79266E-02 Markov E=    -120.798564113241     t=     2793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46202 E=    -119.939346035506     steps=  135 RMS= 0.76843E-02 Markov E=    -120.798564113241     t=     2793.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46203 E=    -119.464721510531     steps=   66 RMS= 0.75508E-02 Markov E=    -120.798564113241     t=     2794.0
guidesymopt> initial guidesym value for identity orientation=    -20.38122865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12928285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95479245     iterations=    10 aa    -0.342297        -2.14695       -0.213978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61290746     iterations=    14 aa      1.37194         1.82721        0.957893E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12928285     iterations=    10 aa     0.450911       -0.951954       -0.594920    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40706118     iterations=    15 aa     0.361903E-01    -1.53999       -0.349713E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56672090     iterations=     9 aa     0.708173E-01   -0.174954        -2.18087    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12928285     iterations=    12 aa    -0.494457         2.11614       -0.637310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74927596     iterations=    10 aa     -2.36089         1.08408        -1.36300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74927596     iterations=    18 aa     -1.85018        -1.16086       -0.412797    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42400500     iterations=    10 aa      1.31014         2.11329       -0.772480    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11444679     iterations=    12 aa     -2.04938       -0.321272        -1.71135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44555326     iterations=     7 aa     0.707903        -1.81830        -1.60237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74927596     iterations=    18 aa    -0.301218E-01    -2.24835        0.720028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44555326     iterations=     9 aa      1.43034       -0.933268       -0.730512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24325421     iterations=     8 aa      2.06199         2.03901       -0.323379E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44555326     iterations=     8 aa      1.54424       -0.651381       -0.462832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70512632     iterations=    12 aa     0.175503        -2.37648       -0.824114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25396081     iterations=     8 aa      1.67733        -1.13246       -0.223205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12555984     iterations=     7 aa     -1.42999        0.598382         1.30251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16360204     iterations=     8 aa     0.128142        0.935048        -2.60574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56672090     iterations=     8 aa     -2.41583        -1.81917        0.156478    
guidesymopt> BEST orientation guidesym value     -21.12928285     for aa    -0.4554730472         2.129846045       -0.6586981799     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4647215     RMS=    0.7550842684E-02
guidesymcheck> mean and sd:         0.4578184269        0.4863537575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.8850608913        2.8850608913       -3.3008510659
guidesymcheck> mean and sd:         0.4364750898        0.4210657397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.1193149826        3.3655166055       -3.6034145139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46204 E=    -119.218215714628     steps=  168 RMS= 0.73046E-02 Markov E=    -119.464721510531     t=     2794.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46205 E=    -118.523602123011     steps=  108 RMS= 0.62904E-02 Markov E=    -119.464721510531     t=     2794.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46206 E=    -119.331007269592     steps=   64 RMS= 0.63658E-02 Markov E=    -119.464721510531     t=     2794.2
guidesymopt> initial guidesym value for identity orientation=    -20.43306130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72236597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42511167     iterations=     9 aa     -1.19708         1.50600        -1.31622    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75579109     iterations=    15 aa      2.26802        0.817907         1.07506    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90032450     iterations=    12 aa     -2.50456        0.318436E-01     1.05667    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08148592     iterations=     9 aa     0.868127E-01    -1.18838        -1.21884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44120682     iterations=     8 aa    -0.188295       -0.148623         2.41255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71718040     iterations=     9 aa    -0.899232        -1.38786       -0.929990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44120682     iterations=     7 aa      2.92125        0.695413        0.195738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65494263     iterations=    12 aa    -0.141270       -0.813103       -0.647998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66779773     iterations=     9 aa      2.22968        0.950985       -0.543666    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08148592     iterations=    14 aa     0.483977        -1.01568       -0.561001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45138286     iterations=     9 aa     0.930486        0.499483       -0.115035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65592532     iterations=    10 aa      1.18755         1.99062        0.299017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37897419     iterations=    13 aa     -1.66251        0.350221       -0.629844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42511167     iterations=    13 aa     0.595945        -1.68374        -1.97416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65494263     iterations=    12 aa     0.137456       -0.798146       -0.130357E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59673844     iterations=    19 aa    -0.166503E-01   -0.744985        0.291627E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34254676     iterations=    11 aa    -0.104516        0.590089       -0.543964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54834721     iterations=    13 aa     -1.66619         1.02570         1.00700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71718040     iterations=    13 aa      1.14833        -1.24133         1.11363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72236597     iterations=     9 aa    -0.764831        0.515799        0.623770    
guidesymopt> BEST orientation guidesym value     -21.08148592     for aa     0.8681273608E-01    -1.188380667        -1.218843803     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3310073     RMS=    0.6365754800E-02
guidesymcheck> mean and sd:         0.4738267347        0.4009696745 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.6843001177        1.6843001177       -3.1144643034
      41        2.0283425335        2.0283425335       -2.9894742556
guidesymcheck> suggest replacing atom       41 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46207 E=     -119.5710323488 steps=  170 RMS= 0.61117E-02                               t=     2794.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46208 E=     -120.4559324756 steps=   99 RMS= 0.57177E-02                               t=     2794.4
guidesymcheck> mean and sd:         0.5007924656        0.4763420403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.9290700340        4.6133701517       -3.0320308687
guidesymcheck> new minimum improves the energy from     -119.3310073     to     -120.4559325    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46209 E=    -120.120125221467     steps=   69 RMS= 0.71297E-02 Markov E=    -120.455932475552     t=     2794.4
guidesymopt> initial guidesym value for identity orientation=    -20.29104433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69935569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29421064     iterations=    11 aa     0.794089E-01    0.299064        -2.38123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65064635     iterations=    10 aa      1.18952         1.28703        -1.21877    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87997007     iterations=     9 aa     0.927800         1.16803        -2.79475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41733115     iterations=    10 aa      2.27254       -0.345890        -1.80060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40526207     iterations=     9 aa     0.994716         1.19690         1.36987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69935569     iterations=    11 aa     -2.54264        -1.38504        0.960409    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91597521     iterations=    21 aa     -2.23475       -0.602612       -0.690064    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91597521     iterations=     6 aa     -2.20112       -0.680954       -0.652996    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91597521     iterations=    19 aa     0.852285        0.421538       -0.831430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65064635     iterations=    13 aa     -1.30111        -1.13337        -1.41144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16016414     iterations=    10 aa      1.61552       -0.536284        0.373177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34235589     iterations=    10 aa      1.10119       -0.138673         2.91617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69688699     iterations=    10 aa    -0.968749       -0.897129E-01    -1.24533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87997007     iterations=    10 aa      2.28537        0.468454        0.942337    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99329766     iterations=    10 aa     0.852404       -0.722878        0.162036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69935569     iterations=    20 aa    -0.508562E-01   -0.701670        -1.37595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87997007     iterations=    23 aa    -0.916954        -1.13750         2.73703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87997007     iterations=    16 aa    -0.990556        0.207325        0.824870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35678195     iterations=    16 aa     0.602084        -1.89697       -0.107541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91597521     iterations=     7 aa     -2.04899       -0.974447       -0.503908    
guidesymopt> BEST orientation guidesym value     -20.99329766     for aa     0.8524037013       -0.7228777162        0.1620363208     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4559325     RMS=    0.7129728873E-02
guidesymcheck> mean and sd:         0.4746958456        0.3800068951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9600169550        1.9600169550       -3.3486526436
guidesymcheck> mean and sd:         0.4975369337        0.4141472206 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.0673866425        2.8433976894       -3.8564380559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46210 E=    -119.691889507038     steps=  105 RMS= 0.79031E-02 Markov E=    -120.455932475552     t=     2794.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46211 E=    -119.975521318204     steps=   68 RMS= 0.78110E-02 Markov E=    -120.455932475552     t=     2794.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46212 E=    -119.792377292349     steps=   72 RMS= 0.73104E-02 Markov E=    -120.455932475552     t=     2794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46213 E=    -119.193054325723     steps=   71 RMS= 0.78661E-02 Markov E=    -120.455932475552     t=     2794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46214 E=    -119.081099006712     steps=   81 RMS= 0.70954E-02 Markov E=    -120.455932475552     t=     2794.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46215 E=    -120.531886033687     steps=  107 RMS= 0.74668E-02 Markov E=    -120.455932475552     t=     2794.7
guidesymopt> initial guidesym value for identity orientation=    -20.22621910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82542472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82542472     iterations=    10 aa     -2.41962        -1.48610         1.29387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35053016     iterations=     8 aa     0.734738         1.49508         1.73535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47366964     iterations=    19 aa    -0.927243         1.26332        -2.58757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57583413     iterations=    10 aa     0.869716E-01    -1.58102        0.433794E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07331436     iterations=     6 aa     -2.18915       -0.274577         1.13263    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07331436     iterations=    10 aa     0.565528        -1.00520       -0.456470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57583413     iterations=    10 aa     0.972094        -1.34137        0.889523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00140226     iterations=    13 aa     0.102503E-01    0.972652         1.19887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34254822     iterations=     8 aa     -2.51454        0.713064         1.35371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00140226     iterations=    16 aa     -2.46361        0.353336        -1.05950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00140226     iterations=     7 aa     0.392222        0.828562        0.400995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49380759     iterations=    12 aa     0.822020       -0.760008         2.66607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43230605     iterations=    20 aa      1.96191        0.164268        -1.00870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82542472     iterations=     8 aa      1.19481         2.24431        -1.01408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00140226     iterations=    11 aa     0.766485        0.517376       -0.593223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43230605     iterations=    10 aa     0.489226         1.83096        0.676778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35053016     iterations=    11 aa     0.226609        -2.44643         2.07649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57583413     iterations=    15 aa     -1.98884        0.328750         1.99397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47366964     iterations=    12 aa      1.56468         1.33873        0.176866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34881557     iterations=    11 aa     0.960925         1.31279         1.04498    
guidesymopt> BEST orientation guidesym value     -21.07331436     for aa     0.5655275137        -1.005202349       -0.4564696012     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5318860     RMS=    0.7466786560E-02
guidesymcheck> mean and sd:         0.4613339359        0.4243868362 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.5482651023        2.5482651023       -3.6063194993
guidesymcheck> mean and sd:         0.4609970184        0.4099752066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.3539706379        3.0950678763       -3.8394556154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46216 E=    -120.436804793974     steps=   86 RMS= 0.69787E-02 Markov E=    -120.531886033687     t=     2794.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46217 E=    -120.541924408815     steps=   72 RMS= 0.70736E-02 Markov E=    -120.531886033687     t=     2794.9
guidesymopt> initial guidesym value for identity orientation=    -20.21672885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29534425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23111502     iterations=    10 aa      1.11318         1.10082        0.774781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03978633     iterations=     7 aa     0.439791         2.84832       -0.428127    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99746039     iterations=     9 aa     -2.33802       -0.296660       -0.812332    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99746039     iterations=    16 aa     0.886398E-01    0.966640         1.07968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33997368     iterations=    13 aa     -1.03956         1.09268        -2.44127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33997368     iterations=    12 aa    -0.327232        -1.13230         1.22775    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99746039     iterations=     7 aa      1.11676       -0.567424        -2.47632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84320295     iterations=    20 aa     -1.14204         1.66341       -0.207127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95314154     iterations=    16 aa      1.89044         1.83571         1.40032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39265910     iterations=    12 aa    -0.321376         1.37596        0.363308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23827779     iterations=    21 aa     0.889183         1.32049         2.21360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39265910     iterations=     8 aa     -1.14598         1.04072         1.34310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14617499     iterations=    12 aa      1.76851         1.10343        -1.30317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17906443     iterations=     7 aa     0.993904       -0.234649         2.16590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18053349     iterations=     8 aa     0.286076        0.470742E-01   -0.528523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29534425     iterations=     7 aa     0.355988         3.07704        0.611477E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99746039     iterations=     8 aa     0.920562        0.304147        -1.06753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95314154     iterations=    14 aa    -0.712556        0.689232       -0.248202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14617499     iterations=     9 aa      1.02068         1.62158       -0.727656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97176714     iterations=     8 aa    -0.312383        0.362472        -2.07186    
guidesymopt> BEST orientation guidesym value     -20.99746039     for aa      1.116757267       -0.5674238511        -2.476315488     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5419244     RMS=    0.7073601673E-02
guidesymcheck> mean and sd:         0.4160530652        0.3103575631 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4282667278        0.3475750581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5026513332        2.8213491026       -3.6018947080
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46218 E=    -120.684443016712     steps=  139 RMS= 0.76525E-02 Markov E=    -120.541924408815     t=     2795.0
guidesymopt> initial guidesym value for identity orientation=    -20.11354587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17811643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69016896     iterations=    14 aa      2.24602        0.249614        0.703402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77519839     iterations=    11 aa     0.545046        0.619913         1.38591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81637117     iterations=     6 aa      2.16283        0.248354E-01     1.71475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51196542     iterations=    12 aa      2.05165        0.846731       -0.602113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47040270     iterations=     7 aa    -0.579165        0.839565         2.59356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47040270     iterations=    13 aa     0.819925       -0.738265        -2.85438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51196542     iterations=    14 aa      1.51505       -0.729139         3.06547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49730883     iterations=     6 aa    -0.733957       -0.403715       -0.730191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36186328     iterations=     9 aa     -1.88475         2.27023        -1.53235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31598371     iterations=    12 aa     0.269711         2.31910        -1.02564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51196542     iterations=    15 aa    -0.761744       -0.638370       -0.409187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12398347     iterations=     6 aa     0.915392E-01   -0.614633        -1.21289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51196542     iterations=    17 aa     0.336036        -1.08784         1.72317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87919319     iterations=    10 aa    -0.840672        -1.53177         1.39346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47040270     iterations=    11 aa     0.711221        0.267458       -0.828187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31598371     iterations=     9 aa     -1.03310        -1.09896        -2.73667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36186328     iterations=    13 aa     -1.07494        0.951321         2.70817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81637117     iterations=    10 aa     0.924746        -1.50759        0.345381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51196542     iterations=    16 aa     -1.20670        0.631628        -2.49889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95923262     iterations=    20 aa      1.27989        -1.99408        0.339310    
guidesymopt> BEST orientation guidesym value     -20.69016896     for aa      2.246017638        0.2496144654        0.7034018085     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6844430     RMS=    0.7652499007E-02
guidesymcheck> mean and sd:         0.4329935784        0.3371391383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8270094320        1.8270094320       -3.5478908397
guidesymcheck> mean and sd:         0.4421315575        0.3432058581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7700474208        2.6394244512       -3.6969086089
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46219 E=    -119.522805733930     steps=   86 RMS= 0.61424E-02 Markov E=    -120.684443016712     t=     2795.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46220 E=    -120.906278345109     steps=   80 RMS= 0.78490E-02 Markov E=    -120.684443016712     t=     2795.1
guidesymopt> initial guidesym value for identity orientation=    -20.01850951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13841679    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25142939     iterations=    10 aa    -0.807023       -0.860799       -0.189830    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41310357     iterations=    18 aa     -1.12937        -1.07611        -2.89320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65306659     iterations=    17 aa     -1.25724         1.04312       -0.901082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37686420     iterations=    17 aa    -0.686925         1.00428         2.31231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37686420     iterations=     9 aa     -1.20243        -1.85593        0.110162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37686420     iterations=    10 aa     0.920061        -2.29100         1.08124    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41198439     iterations=    11 aa      2.18103        0.487138       -0.785011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56632165     iterations=    18 aa     0.373042       -0.762900        0.700516    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63605018     iterations=    12 aa    -0.686215        0.691156       -0.444441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65051481     iterations=    11 aa     -1.18167        -1.08073        0.438376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81712422     iterations=     8 aa    -0.126293E-01    -2.36135        -1.92442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64185910     iterations=    16 aa     0.540605         1.72881        -1.76419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37686420     iterations=    12 aa     0.996958        0.177367        -1.32797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13841679     iterations=    16 aa     -3.14040        0.485835        0.772177E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68720633     iterations=     6 aa     -1.46826       -0.527384        0.272515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.57009543     iterations=     8 aa    -0.884002        -1.86446        -1.28433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92025995     iterations=     9 aa      1.81758       -0.369699         2.00926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37686420     iterations=    13 aa      1.50326        -2.12538         1.25850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37686420     iterations=    13 aa     0.281609        0.910590        0.692250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81712422     iterations=     8 aa     -1.32622       -0.465448        0.698528    
guidesymopt> BEST orientation guidesym value     -20.63605018     for aa    -0.6862151820        0.6911559535       -0.4444409579     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9062783     RMS=    0.7849042270E-02
guidesymcheck> mean and sd:         0.4308300199        0.3324201084 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4572703881        0.3751700277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8970379345        3.1619875984       -3.5466739150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46221 E=    -120.189608062562     steps=  101 RMS= 0.77039E-02 Markov E=    -120.906278345109     t=     2795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46222 E=    -119.451828473066     steps=  124 RMS= 0.70514E-02 Markov E=    -120.906278345109     t=     2795.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46223 E=    -119.784426382212     steps=  109 RMS= 0.43821E-02 Markov E=    -120.906278345109     t=     2795.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46224 E=    -120.220063048034     steps=  148 RMS= 0.60267E-02 Markov E=    -120.906278345109     t=     2795.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46225 E=    -120.444484445656     steps=  124 RMS= 0.64160E-02 Markov E=    -120.906278345109     t=     2795.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46226 E=    -119.010645987969     steps=  145 RMS= 0.73682E-02 Markov E=    -120.906278345109     t=     2795.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46227 E=    -120.465431817192     steps=   68 RMS= 0.79488E-02 Markov E=    -120.906278345109     t=     2795.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46228 E=    -120.035413408753     steps=   89 RMS= 0.71574E-02 Markov E=    -120.906278345109     t=     2795.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46229 E=    -120.915674348408     steps=   81 RMS= 0.62032E-02 Markov E=    -120.906278345109     t=     2795.7
guidesymopt> initial guidesym value for identity orientation=    -19.97291380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31082661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96531000     iterations=    14 aa    -0.934887         2.01246        -1.76528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90288366     iterations=    15 aa     -1.35928       -0.114571        0.280909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09211717     iterations=    12 aa     -2.91924         1.22573        0.934124E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29523141     iterations=     8 aa    -0.753058        0.819604         2.87460    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72353259     iterations=    12 aa      2.22516        0.872809        0.994518    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46329404     iterations=     9 aa      2.24517        0.296426       -0.885777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09211717     iterations=    21 aa     0.525062        -3.13278       -0.848785E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74867743     iterations=     7 aa    -0.142030         1.45383       -0.268451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82409340     iterations=     9 aa     0.166334        0.797205       -0.850111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74867743     iterations=     6 aa      1.02011         1.29299        -1.48216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46329404     iterations=    12 aa    -0.732578       -0.711060       -0.250774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74867743     iterations=     8 aa     0.364489         1.46426       -0.820848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96392201     iterations=     7 aa     -1.52792         1.06449         1.31487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31082661     iterations=    20 aa     0.803720        0.516777       -0.591374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96531000     iterations=    21 aa     0.434945        -2.37942         1.98231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49139000     iterations=    15 aa      1.10586        0.357992         1.88813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96392201     iterations=    21 aa     -1.55936       -0.839710        -1.78321    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72353259     iterations=    12 aa    -0.725416        0.625753       -0.278196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96531000     iterations=     8 aa     -1.57453       -0.849996        0.437549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31082661     iterations=    10 aa    -0.121859         1.03319         1.46415    
guidesymopt> BEST orientation guidesym value     -20.72353259     for aa      2.225157863        0.8728085924        0.9945177010     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9156743     RMS=    0.6203160809E-02
guidesymcheck> mean and sd:         0.4496398796        0.3737805229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7600329794        1.7600329794       -3.5574257769
guidesymcheck> mean and sd:         0.4222424241        0.3270790427 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46230 E=    -120.312687983054     steps=   75 RMS= 0.59137E-02 Markov E=    -120.915674348408     t=     2795.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46231 E=    -121.090611452958     steps=  100 RMS= 0.51843E-02 Markov E=    -120.915674348408     t=     2795.8
guidesymopt> initial guidesym value for identity orientation=    -20.17892126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57305713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93750814     iterations=     6 aa    -0.715887E-01    -2.38109       -0.243592    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57305713     iterations=    11 aa     0.682998        0.285281       -0.695130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57305713     iterations=     7 aa     0.117988        0.768604         1.25620    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86339604     iterations=     9 aa     -2.35941        -1.76597       -0.314377    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78602667     iterations=    12 aa    -0.923864        0.345939        0.319952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30784229     iterations=    18 aa    -0.664682E-01   -0.199766E-01    -1.26314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92029595     iterations=    14 aa     -1.76526       -0.764546       -0.582923E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57466213     iterations=    16 aa    -0.288805         2.25496       -0.782965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15554633     iterations=    10 aa     0.741822       -0.150883         1.37041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04550216     iterations=     9 aa     0.700443         1.55731       -0.703453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54172671     iterations=    27 aa     0.946929E-01     2.20918        0.749148    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78602667     iterations=    11 aa      1.07143         1.25064        -3.03312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57466213     iterations=    15 aa     -2.31987       -0.544192         1.05262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04550216     iterations=     9 aa    -0.686223E-01    -1.48290       -0.146093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06784471     iterations=    12 aa    -0.965920        -1.70381         1.20561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54172671     iterations=    13 aa     0.252497         2.17577        0.668425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57466213     iterations=    11 aa    -0.185808        -1.13276        -1.79664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30784229     iterations=     8 aa      3.08854        0.238085       -0.753118E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15554633     iterations=    22 aa     -2.35112        -1.78168         1.07011    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78602667     iterations=    12 aa    -0.676156        0.729829       -0.533981    
guidesymopt> BEST orientation guidesym value     -20.78602667     for aa      1.071430580         1.250641168        -3.033117030     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0906115     RMS=    0.5184335137E-02
guidesymcheck> mean and sd:         0.4455255989        0.3499764060 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4578814769        0.3664174945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6673437276        2.8936988980       -3.5605817611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46232 E=    -119.675059079621     steps=   92 RMS= 0.74826E-02 Markov E=    -121.090611452958     t=     2795.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46233 E=    -119.665478634069     steps=  121 RMS= 0.57404E-02 Markov E=    -121.090611452958     t=     2796.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46234 E=    -121.071805223952     steps=   73 RMS= 0.62315E-02 Markov E=    -121.090611452958     t=     2796.0
guidesymopt> initial guidesym value for identity orientation=    -20.13810798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61961684    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84655725     iterations=    10 aa     -1.05470       -0.351309         1.50850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04178515     iterations=     6 aa     -1.78555        -1.17278        -1.76633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56254800     iterations=     8 aa     -1.11921       -0.121564        -1.39167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64357466     iterations=    19 aa     0.451861        0.561691        0.247724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31751052     iterations=     9 aa    -0.278968        0.779726         1.46623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55508574     iterations=    16 aa     0.214432E-01   -0.866984         1.32230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31656616     iterations=     8 aa     0.991476        0.233292        -1.21853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95710659     iterations=     6 aa     0.127400         1.40725       -0.121575    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84655725     iterations=    11 aa    -0.789779        -2.48069        -1.38824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03560557     iterations=     6 aa      1.27090         1.63275        -1.24256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10662622     iterations=    15 aa     -2.54001        -1.24697         1.01141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31656616     iterations=    27 aa      1.89670        -1.92595         1.38105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64357466     iterations=     7 aa     0.384177        0.616246        0.477142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75403491     iterations=    14 aa     0.774605        0.237503        0.377202    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84655725     iterations=     9 aa      2.01022         1.38283         1.19041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26911231     iterations=    10 aa     0.242573E-01   -0.807332E-01     1.86572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56254800     iterations=    19 aa    -0.910230       -0.516991       -0.657739    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84655725     iterations=     9 aa    -0.460412        0.951214        -1.11361    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84655725     iterations=    12 aa      2.20934        0.518077E-01    0.610806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04178515     iterations=     8 aa    -0.516799         1.32654        0.125028    
guidesymopt> BEST orientation guidesym value     -20.84655725     for aa      2.010222354         1.382828392         1.190407747     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0718052     RMS=    0.6231543452E-02
guidesymcheck> mean and sd:         0.4400201618        0.3801876764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8091980212        1.8091980212       -3.5891183848
guidesymcheck> mean and sd:         0.4329775297        0.3691173519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7015445511        2.7797545630       -3.6980356436
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46235 E=    -120.123826984462     steps=  130 RMS= 0.63672E-02 Markov E=    -121.071805223952     t=     2796.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46236 E=    -120.484895081062     steps=   98 RMS= 0.76364E-02 Markov E=    -121.071805223952     t=     2796.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46237 E=    -118.627174949172     steps=  102 RMS= 0.60909E-02 Markov E=    -121.071805223952     t=     2796.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46238 E=    -120.733407509900     steps=  132 RMS= 0.71394E-02 Markov E=    -121.071805223952     t=     2796.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46239 E=    -119.671078563135     steps=  117 RMS= 0.72889E-02 Markov E=    -121.071805223952     t=     2796.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46240 E=    -121.072479644463     steps=   65 RMS= 0.56246E-02 Markov E=    -121.071805223952     t=     2796.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46241 E=    -119.089511067778     steps=  128 RMS= 0.55613E-02 Markov E=    -121.072479644463     t=     2796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46242 E=    -121.086373458176     steps=   74 RMS= 0.75610E-02 Markov E=    -121.072479644463     t=     2796.5
guidesymopt> initial guidesym value for identity orientation=    -20.13315647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58203848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52347041     iterations=     9 aa     0.381970         2.13969        0.606433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75695880     iterations=    10 aa     -2.04953        0.312638        -1.70084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67314229     iterations=    12 aa    -0.371722        -2.85085       -0.401989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52347041     iterations=    10 aa     0.453761E-01     2.21674        0.780774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07828566     iterations=    20 aa     -2.64467       -0.380081        0.858522    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81158847     iterations=    12 aa      1.26400        -1.79803       -0.497440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03063803     iterations=    13 aa     0.885308         1.18202         1.21955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58203848     iterations=    13 aa      1.13234        0.392455         1.97255    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81158847     iterations=    10 aa      2.04073       -0.715964        0.215320    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81158847     iterations=    19 aa     0.837991        -2.09605       -0.750772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99900493     iterations=    13 aa      1.82776       -0.446293         1.96018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30609176     iterations=    10 aa     -2.41029       -0.764679       -0.744835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52347041     iterations=    16 aa      2.34433       -0.531901        -1.21254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26404320     iterations=     9 aa    -0.690080E-01   -0.280825E-01    -1.08190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52347041     iterations=    14 aa    -0.852131       -0.597685       -0.484798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00944454     iterations=    11 aa      1.04435        -1.70172        -1.32710    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81158847     iterations=     9 aa    -0.699774        0.711626       -0.495327    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81158847     iterations=    13 aa      2.12894         1.08043         1.07559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60317891     iterations=    13 aa     -2.05275        -1.30170       -0.178403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31699301     iterations=     6 aa      1.84560        -1.95139         1.37736    
guidesymopt> BEST orientation guidesym value     -20.81158847     for aa     0.8379910533        -2.096050195       -0.7507721966     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0863735     RMS=    0.7560985905E-02
guidesymcheck> mean and sd:         0.4374545737        0.3676822128 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8149043902        1.8149043902       -3.5710491042
guidesymcheck> mean and sd:         0.4394911132        0.3616259320 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6255495800        2.6788548289       -3.7269942166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46243 E=    -119.869247962818     steps=   70 RMS= 0.57479E-02 Markov E=    -121.086373458176     t=     2796.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46244 E=    -118.697526108867     steps=   84 RMS= 0.79781E-02 Markov E=    -121.086373458176     t=     2796.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46245 E=    -120.652254402849     steps=   86 RMS= 0.75489E-02 Markov E=    -121.086373458176     t=     2796.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46246 E=    -121.080349907525     steps=  103 RMS= 0.57940E-02 Markov E=    -121.086373458176     t=     2796.8
guidesymopt> initial guidesym value for identity orientation=    -20.05999400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17261406    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67487139     iterations=    13 aa    -0.879567       -0.992856         2.42593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82508287     iterations=    16 aa      1.26614        -2.10782        0.322547    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51007043     iterations=    10 aa     0.357856       -0.966094       -0.822233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60116072     iterations=     7 aa     0.104929         1.08386         2.60834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51007043     iterations=    12 aa      1.09665        0.873524         2.54947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.63557071     iterations=    11 aa      1.28851       -0.971127        0.205853    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67487139     iterations=     9 aa     0.382878         1.26753        -2.41968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17261406     iterations=    16 aa      1.23653        -2.93002       -0.797278E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67487139     iterations=    15 aa    -0.849379        0.491746       -0.252659E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17261406     iterations=     7 aa     -2.85106         1.32581        0.100300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15684323     iterations=    12 aa    -0.594294        0.703661         2.14192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42805464     iterations=     8 aa    -0.347703       -0.985878        0.633453    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67487139     iterations=    10 aa     -1.00198        0.103490        0.748233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89387514     iterations=     9 aa      1.34677        -1.17888        -1.37065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81676523     iterations=    14 aa     -1.11403        -1.58117         1.51582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89671091     iterations=    11 aa     -1.76879        0.126875         1.92816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95552540     iterations=    11 aa     -2.41034       -0.649401         1.89247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51007043     iterations=    11 aa     0.465421       -0.902114       -0.600855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95552540     iterations=     7 aa     -1.17054         1.47277        0.556595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17261406     iterations=    12 aa    -0.717772E-01   -0.135160E-01    -1.76472    
guidesymopt> BEST orientation guidesym value     -20.67487139     for aa    -0.8493790918        0.4917460999       -0.2526590552E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0803499     RMS=    0.5793973325E-02
guidesymcheck> mean and sd:         0.4471964284        0.3681215279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6031296059        1.6031296059       -3.7030696669
guidesymcheck> mean and sd:         0.4393200213        0.3498101353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5242112458        3.0484224916       -3.4221309836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46247 E=    -121.330976534782     steps=   73 RMS= 0.57530E-02 Markov E=    -121.080349907525     t=     2796.8
guidesymopt> initial guidesym value for identity orientation=    -19.89180427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48496855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48496855     iterations=     8 aa    -0.693329         2.08739       -0.578061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78200793     iterations=     9 aa    -0.171765         1.76002        -2.20398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95239902     iterations=    14 aa     0.889536E-01     1.64315       -0.149469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48496855     iterations=    12 aa     -2.12956        -1.47224         1.38068    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48496855     iterations=     8 aa     0.332160       -0.984706       -0.907706    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61718582     iterations=    11 aa     -1.63380        -2.34341        -1.53144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48496855     iterations=    18 aa    -0.594638         2.12992       -0.631757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93491878     iterations=    11 aa      1.57037        -1.00170         1.05915    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93491878     iterations=    12 aa    -0.427670        -1.74337       -0.738710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78200793     iterations=     7 aa      1.08108         1.83967         1.52674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72127750     iterations=    14 aa      2.20735       -0.727185       -0.507618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40471112     iterations=     8 aa     -1.85525         2.05056         1.18172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72127750     iterations=     7 aa    -0.732911       -0.519560        0.833285    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61718582     iterations=     9 aa    -0.761037        0.640579       -0.359500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20350978     iterations=    12 aa     0.483046        0.848982        0.284064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77896199     iterations=    11 aa    -0.425148        0.598865        0.952276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31243359     iterations=    10 aa     -2.40540       -0.599855       -0.452450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81962522     iterations=    13 aa     0.144074         1.37793         1.67610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40471112     iterations=    13 aa     0.689518       -0.864295         2.48199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76304192     iterations=     8 aa    -0.366548         2.17544        -1.80851    
guidesymopt> BEST orientation guidesym value     -20.61718582     for aa    -0.7610374248        0.6405787544       -0.3595002265     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3309765     RMS=    0.5752962842E-02
guidesymcheck> mean and sd:         0.4473894140        0.3933826364 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6278622675        1.6278622675       -3.7095242921
guidesymcheck> mean and sd:         0.4344970958        0.3641555443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5530933988        3.1061867977       -3.4205507559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46248 E=    -120.318198871145     steps=   74 RMS= 0.70556E-02 Markov E=    -121.330976534782     t=     2796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46249 E=    -120.853470503022     steps=  155 RMS= 0.60025E-02 Markov E=    -121.330976534782     t=     2797.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46250 E=    -121.330514603794     steps=   82 RMS= 0.74116E-02 Markov E=    -121.330976534782     t=     2797.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46251 E=    -120.808464309290     steps=   78 RMS= 0.59888E-02 Markov E=    -121.330514603794     t=     2797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46252 E=    -119.407838779847     steps=  107 RMS= 0.78154E-02 Markov E=    -121.330514603794     t=     2797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46253 E=    -119.969220817716     steps=   79 RMS= 0.72382E-02 Markov E=    -121.330514603794     t=     2797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46254 E=    -119.946662374763     steps=   85 RMS= 0.78503E-02 Markov E=    -121.330514603794     t=     2797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46255 E=    -119.842184875339     steps=   72 RMS= 0.59103E-02 Markov E=    -121.330514603794     t=     2797.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46256 E=    -121.130070588405     steps=   67 RMS= 0.66076E-02 Markov E=    -121.330514603794     t=     2797.3
guidesymopt> initial guidesym value for identity orientation=    -19.85498034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96179076    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65704477     iterations=    10 aa     0.225036       -0.996008        -1.10945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96179076     iterations=    15 aa      3.08483       -0.250663       -0.867408E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96179076     iterations=    17 aa      2.87961         1.08227       -0.481965E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96179076     iterations=     9 aa    -0.323904E-01   -0.656731E-01    0.607237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15375188     iterations=    18 aa    -0.475548         1.06579         1.92201    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66342178     iterations=    13 aa     -2.33536        -2.02912        -1.57121    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65704477     iterations=    12 aa     -2.12681        0.647723        0.504222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60166733     iterations=    13 aa      1.35344       -0.850517        0.341885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53827344     iterations=    20 aa     -1.22815        0.415168        -2.17355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76982218     iterations=     9 aa      1.59229         1.78695        0.690746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92060905     iterations=    21 aa     -1.69986        0.917325       -0.986377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92493485     iterations=    18 aa     -1.78540        -1.18823        -1.66688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65704477     iterations=    12 aa     -2.33110       -0.235152        0.916426    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80742701     iterations=    15 aa     -1.33344       -0.213859       -0.572702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65704477     iterations=    19 aa     -2.11867        0.667443        0.493747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15375188     iterations=    11 aa     -2.03518       -0.904344       -0.578124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.60166733     iterations=     8 aa     -1.12321         1.07333        0.280044E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92060905     iterations=    17 aa     -1.68649        0.956895        -1.01441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.48567921     iterations=     6 aa      1.76043        -2.20810       -0.243252    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83734712     iterations=    14 aa     -2.83817        0.444892         1.45684    
guidesymopt> BEST orientation guidesym value     -20.66342178     for aa     -2.335359404        -2.029121860        -1.571208183     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1300706     RMS=    0.6607555932E-02
guidesymcheck> mean and sd:         0.4282274610        0.3697876020 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4344404953        0.3868647310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6210059279        1.7484933888       -3.1608940679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46257 E=    -119.327479895994     steps=   78 RMS= 0.66338E-02 Markov E=    -121.130070588405     t=     2797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46258 E=    -120.839639990787     steps=   69 RMS= 0.68542E-02 Markov E=    -121.130070588405     t=     2797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46259 E=    -121.324977198854     steps=   75 RMS= 0.65145E-02 Markov E=    -121.130070588405     t=     2797.5
guidesymopt> initial guidesym value for identity orientation=    -19.98186631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53289551    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53289551     iterations=     8 aa     -1.14964        0.355885E-01    -1.65348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11202523     iterations=     6 aa    -0.773250         1.04494         2.43375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51753727     iterations=    10 aa      1.08543        0.619363         2.26682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70842465     iterations=     8 aa    -0.397416        0.616763        0.856093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05948843     iterations=    13 aa     0.173344       -0.244124E-01    0.604028    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53289551     iterations=     8 aa     0.887405         1.95801        0.306438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11202523     iterations=    10 aa     0.528179        0.807143        0.254782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11202523     iterations=    12 aa     0.790158        0.562651       -0.431703    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53289551     iterations=    22 aa      1.16119       -0.966252         2.74079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70151369     iterations=    15 aa     0.207875         1.77556       -0.532456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11202523     iterations=    11 aa     -2.20532       -0.526784       -0.685990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48100571     iterations=    15 aa      1.33788         2.50607         1.48146    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86959835     iterations=    13 aa     0.311521         1.38577       -0.776462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52870360     iterations=    12 aa     0.984682E-01   -0.903656         1.41877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75509667     iterations=     8 aa      2.13130        -1.10272       -0.625385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86959835     iterations=     8 aa     0.181113        -1.76051       -0.206818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73759158     iterations=     8 aa     0.177343        -1.50462        0.152266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05948843     iterations=    20 aa     0.180805        0.265599E-01     1.17402    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60360720     iterations=    10 aa     -1.42812        0.657601        0.546973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48100571     iterations=    23 aa    -0.170827         1.06834        -1.56135    
guidesymopt> BEST orientation guidesym value     -20.53289551     for aa     -1.149639330        0.3558849152E-01    -1.653483479     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3249772     RMS=    0.6514514304E-02
guidesymcheck> mean and sd:         0.4450655763        0.2918531434 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4639066306        0.3175767436 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4434211123        2.2405387959       -3.5547730133
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46260 E=    -120.845290354751     steps=   99 RMS= 0.70030E-02 Markov E=    -121.324977198854     t=     2797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46261 E=    -119.834171148347     steps=   65 RMS= 0.53830E-02 Markov E=    -121.324977198854     t=     2797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46262 E=    -121.028002133557     steps=   62 RMS= 0.59759E-02 Markov E=    -121.324977198854     t=     2797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46263 E=    -120.943051358693     steps=   93 RMS= 0.78096E-02 Markov E=    -121.324977198854     t=     2797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46264 E=    -121.324772656693     steps=   55 RMS= 0.76530E-02 Markov E=    -121.324977198854     t=     2797.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46265 E=    -119.834470848150     steps=   94 RMS= 0.60141E-02 Markov E=    -121.324772656693     t=     2797.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46266 E=    -119.785037515029     steps=  105 RMS= 0.50718E-02 Markov E=    -121.324772656693     t=     2797.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46267 E=    -118.348702476923     steps=  133 RMS= 0.70601E-02 Markov E=    -121.324772656693     t=     2797.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46268 E=    -119.436672228615     steps=   81 RMS= 0.60918E-02 Markov E=    -121.324772656693     t=     2798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46269 E=    -121.325212468042     steps=   80 RMS= 0.68479E-02 Markov E=    -121.324772656693     t=     2798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46270 E=    -120.049774399897     steps=  134 RMS= 0.76876E-02 Markov E=    -121.325212468042     t=     2798.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46271 E=    -121.115240947979     steps=   53 RMS= 0.67242E-02 Markov E=    -121.325212468042     t=     2798.1
guidesymopt> initial guidesym value for identity orientation=    -19.99062832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37229074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91556237     iterations=     9 aa      2.36848        0.362541         1.82014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04869104     iterations=     9 aa     0.868751       -0.478481        0.467769    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04869104     iterations=     9 aa    -0.622668        -1.14110        -2.35083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71518250     iterations=     9 aa    -0.862958E-02     2.32287        0.681880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71518250     iterations=    16 aa      1.00657       -0.866788         2.70218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71518250     iterations=    12 aa    -0.291527       -0.879272        0.590838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09110836     iterations=    27 aa    -0.973908E-01   -0.882208E-02    -2.82796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09110836     iterations=     8 aa      3.05064        0.659575       -0.102503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74732639     iterations=    14 aa     -2.36832       -0.351961         1.84070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71518250     iterations=    13 aa     -1.12687        0.603127        -2.57886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97385929     iterations=    19 aa      1.72943       -0.605081        -1.16277    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04869104     iterations=    15 aa     -2.32804       -0.433578         1.02407    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68624528     iterations=     7 aa     0.432694        0.655668        -1.37634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26861980     iterations=    13 aa     0.804774        0.396430        -1.07302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71518250     iterations=     7 aa      2.30925        0.454296       -0.776648    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04869104     iterations=     8 aa     0.661766       -0.726396       -0.135218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91556237     iterations=    12 aa      1.38470        0.905633        -2.05655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90249721     iterations=    10 aa    -0.527556       -0.777212         1.51679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01378861     iterations=     8 aa     -1.41847       -0.975546        0.494950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71518250     iterations=    10 aa      1.22883         1.86156        0.598459E-01
guidesymopt> BEST orientation guidesym value     -21.04869104     for aa     -2.328037164       -0.4335775571         1.024066642     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1152409     RMS=    0.6724193478E-02
guidesymcheck> mean and sd:         0.3968209993        0.4202693197 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7071706005        1.7071706005       -3.7897928632
guidesymcheck> mean and sd:         0.3667702964        0.3606306997 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46272 E=    -121.324245828940     steps=   71 RMS= 0.78583E-02 Markov E=    -121.115240947979     t=     2798.2
guidesymopt> initial guidesym value for identity orientation=    -19.82831721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96411553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55521428     iterations=    19 aa     -1.14231        0.231312        -2.02144    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81879662     iterations=     8 aa     0.231765         1.28986        0.885082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26408072     iterations=    12 aa     0.733758        0.548756       -0.628398    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00061617     iterations=    14 aa     -2.25726        0.198859        0.736994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88966589     iterations=    14 aa    -0.519265        -1.82527       -0.746287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55521428     iterations=    12 aa    -0.168715       -0.976123        0.896979    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00061617     iterations=    14 aa     -2.06812        0.755550        0.452156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96411553     iterations=    17 aa    -0.659079E-01   -0.174738        -2.96358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88966589     iterations=    11 aa     -1.53163        0.337548         1.81260    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00061617     iterations=    10 aa     0.241578        -1.00109        -1.07390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41139677     iterations=    15 aa      2.13384         1.28123         1.13862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55521428     iterations=    13 aa      2.41540       -0.247793        -1.06617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67676721     iterations=    13 aa      1.78808        0.904156        -1.42062    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00061617     iterations=    13 aa      1.10246        0.603894         2.24726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88966589     iterations=    14 aa      1.34831        0.937680        -2.00824    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00061617     iterations=    11 aa     0.364389E-01     2.32916       -0.919385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26625863     iterations=    10 aa    -0.662789E-02    0.895853         1.01556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65024309     iterations=    14 aa      1.91422        0.252826        -2.24328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67676721     iterations=    13 aa     -1.40640         1.34046         1.26172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64625661     iterations=    13 aa     -1.02500         1.55019        0.457771    
guidesymopt> BEST orientation guidesym value     -21.00061617     for aa      1.102463355        0.6038939366         2.247263599     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3242458     RMS=    0.7858257399E-02
guidesymcheck> mean and sd:         0.3820149956        0.3795498745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3946616564        0.4095438666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7621883088        2.7666302371       -3.7279873315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46273 E=    -120.055372456998     steps=   84 RMS= 0.40447E-02 Markov E=    -121.324245828940     t=     2798.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46274 E=    -121.009733919456     steps=   84 RMS= 0.72892E-02 Markov E=    -121.324245828940     t=     2798.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46275 E=    -120.732905441562     steps=   82 RMS= 0.54365E-02 Markov E=    -121.324245828940     t=     2798.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46276 E=    -120.798387698229     steps=   89 RMS= 0.67202E-02 Markov E=    -121.324245828940     t=     2798.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46277 E=    -121.324462620569     steps=   58 RMS= 0.76040E-02 Markov E=    -121.324245828940     t=     2798.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46278 E=    -120.752453395740     steps=   76 RMS= 0.53064E-02 Markov E=    -121.324462620569     t=     2798.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46279 E=    -120.569538731257     steps=   83 RMS= 0.61056E-02 Markov E=    -121.324462620569     t=     2798.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46280 E=    -120.701552694068     steps=  113 RMS= 0.42469E-02 Markov E=    -121.324462620569     t=     2798.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46281 E=    -121.626225262396     steps=  104 RMS= 0.68114E-02 Markov E=    -121.324462620569     t=     2798.7
guidesymopt> initial guidesym value for identity orientation=    -19.93156765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58873976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50104980     iterations=    12 aa     0.424402         2.25666        0.677683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97816508     iterations=     9 aa     0.115452       -0.184220        -2.36428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75214988     iterations=     7 aa     0.816961       -0.547345        0.306559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10199429     iterations=    10 aa    -0.465359E-01     3.00283        0.428815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80487420     iterations=    18 aa      1.04138         1.61381        -1.00803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32029075     iterations=    14 aa      1.00793        0.387007       -0.907620    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75214988     iterations=    11 aa     -2.30850       -0.959748E-01    0.882015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58873976     iterations=    15 aa    -0.996680        -2.40299        -1.13939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97816508     iterations=     7 aa     -1.59121         2.62601       -0.243950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70662134     iterations=    13 aa      1.56965       -0.640101       -0.456904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70662134     iterations=    12 aa      1.66101        0.317688        0.410144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97816508     iterations=     9 aa     0.109186        0.153581         1.55207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74230153     iterations=    13 aa      1.22934       -0.818273        -1.18884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50104980     iterations=    11 aa      1.31068         1.78504        0.197454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58873976     iterations=     9 aa     0.301278         1.02482        -2.03435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38220896     iterations=    11 aa     -1.93888        -2.13766        -1.60063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36312972     iterations=    16 aa     -1.19732        -1.71430        0.267922    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75214988     iterations=    18 aa     0.819732       -0.543627        0.315202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83005405     iterations=     9 aa    -0.131132         1.32661       -0.287433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36312972     iterations=    17 aa    -0.525004E-01    -2.23273        0.946134    
guidesymopt> BEST orientation guidesym value     -20.75214988     for aa     -2.308498654       -0.9597475354E-01    0.8820154677     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6262253     RMS=    0.6811380629E-02
guidesymcheck> mean and sd:         0.4009736646        0.3402618082 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5015051571        1.5015051571       -3.3780608906
      51        1.5361149925        1.5361149925       -3.0692605168
guidesymcheck> suggest replacing atom       51 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46282 E=     -120.1635301718 steps=   74 RMS= 0.58518E-02                               t=     2798.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46283 E=     -120.6322033503 steps=  140 RMS= 0.56953E-02                               t=     2798.8
guidesymcheck> mean and sd:         0.4224042424        0.4406626690 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.9217926096        3.4232977667       -3.0608455843
      51        2.7838782656        4.3199932581       -3.4013212351
guidesymcheck> suggest replacing atom       51 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46284 E=     -121.4112514433 steps=  147 RMS= 0.79336E-02                               t=     2798.9
guidesymcheck> suggest replacing atom       41 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46285 E=     -120.6243363492 steps=  110 RMS= 0.78224E-02                               t=     2799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46286 E=    -120.625959082292     steps=   52 RMS= 0.52659E-02 Markov E=    -121.626225262396     t=     2799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46287 E=    -120.813597223896     steps=   75 RMS= 0.65152E-02 Markov E=    -121.626225262396     t=     2799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46288 E=    -121.625187698357     steps=   94 RMS= 0.67240E-02 Markov E=    -121.626225262396     t=     2799.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46289 E=    -119.146435741074     steps=  103 RMS= 0.62220E-02 Markov E=    -121.625187698357     t=     2799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46290 E=    -121.251718051336     steps=   70 RMS= 0.67879E-02 Markov E=    -121.625187698357     t=     2799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46291 E=    -121.625861755897     steps=   83 RMS= 0.74733E-02 Markov E=    -121.625187698357     t=     2799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46292 E=    -121.285098082517     steps=   95 RMS= 0.77013E-02 Markov E=    -121.625861755897     t=     2799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46293 E=    -119.225386297762     steps=  108 RMS= 0.67978E-02 Markov E=    -121.625861755897     t=     2799.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46294 E=    -120.118415361940     steps=   81 RMS= 0.62264E-02 Markov E=    -121.625861755897     t=     2799.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46295 E=    -120.851339066625     steps=   93 RMS= 0.79704E-02 Markov E=    -121.625861755897     t=     2799.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46296 E=    -121.627512414317     steps=   50 RMS= 0.57540E-02 Markov E=    -121.625861755897     t=     2799.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46297 E=    -120.959577127788     steps=  123 RMS= 0.55430E-02 Markov E=    -121.627512414317     t=     2799.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46298 E=    -120.534367045523     steps=   79 RMS= 0.75607E-02 Markov E=    -121.627512414317     t=     2799.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46299 E=    -120.369873205097     steps=   80 RMS= 0.68529E-02 Markov E=    -121.627512414317     t=     2799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46300 E=    -119.893814168529     steps=  133 RMS= 0.74558E-02 Markov E=    -121.627512414317     t=     2799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46301 E=    -121.627202247774     steps=   74 RMS= 0.74154E-02 Markov E=    -121.627512414317     t=     2799.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46302 E=    -121.149578065508     steps=   82 RMS= 0.78633E-02 Markov E=    -121.627202247774     t=     2799.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46303 E=    -119.486210569306     steps=   87 RMS= 0.60590E-02 Markov E=    -121.627202247774     t=     2799.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46304 E=    -121.627294587299     steps=   71 RMS= 0.73011E-02 Markov E=    -121.627202247774     t=     2799.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46305 E=    -121.627811671260     steps=   81 RMS= 0.50077E-02 Markov E=    -121.627294587299     t=     2800.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46306 E=    -120.584853516601     steps=  107 RMS= 0.68537E-02 Markov E=    -121.627811671260     t=     2800.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46307 E=    -120.385008052600     steps=   67 RMS= 0.77319E-02 Markov E=    -121.627811671260     t=     2800.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46308 E=    -121.527594572348     steps=  132 RMS= 0.75197E-02 Markov E=    -121.627811671260     t=     2800.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46309 E=    -120.381489574656     steps=   84 RMS= 0.64224E-02 Markov E=    -121.627811671260     t=     2800.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46310 E=    -121.627290516375     steps=   68 RMS= 0.68273E-02 Markov E=    -121.627811671260     t=     2800.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46311 E=    -121.369378586720     steps=   77 RMS= 0.77219E-02 Markov E=    -121.627290516375     t=     2800.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46312 E=    -120.062431642042     steps=   91 RMS= 0.78900E-02 Markov E=    -121.627290516375     t=     2800.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46313 E=    -121.626315268813     steps=   77 RMS= 0.78082E-02 Markov E=    -121.627290516375     t=     2800.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46314 E=    -121.627646940427     steps=   84 RMS= 0.48141E-02 Markov E=    -121.626315268813     t=     2800.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46315 E=    -120.484131567982     steps=   70 RMS= 0.71345E-02 Markov E=    -121.627646940427     t=     2800.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46316 E=    -120.833890261562     steps=   68 RMS= 0.79239E-02 Markov E=    -121.627646940427     t=     2800.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46317 E=    -119.833920072877     steps=  102 RMS= 0.74822E-02 Markov E=    -121.627646940427     t=     2800.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46318 E=    -120.324457481503     steps=   80 RMS= 0.66616E-02 Markov E=    -121.627646940427     t=     2800.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46319 E=    -121.149655105456     steps=   65 RMS= 0.55885E-02 Markov E=    -121.627646940427     t=     2800.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46320 E=    -121.322063735573     steps=   99 RMS= 0.62944E-02 Markov E=    -121.627646940427     t=     2800.7
guidesymopt> initial guidesym value for identity orientation=    -19.82250647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73741774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74789639     iterations=     9 aa      1.36139        -2.23112         1.29478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63748884     iterations=     7 aa     0.949310E-01     1.69281        0.639953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74789639     iterations=    18 aa    -0.712787        -2.12610        0.499025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54497304     iterations=    18 aa     -1.02801       -0.150171        -1.21535    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74789639     iterations=    13 aa     0.729070E-01     1.01936         1.29187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70875959     iterations=    19 aa     0.230359         1.08534        -1.90503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06896400     iterations=    15 aa    -0.313446        0.401250        -1.98238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70875959     iterations=    14 aa      1.88555        -1.16765        0.204471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73741774     iterations=     9 aa     -1.80505        -1.27658       -0.317579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83866177     iterations=     9 aa      1.25614        -2.50509       -0.117482    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74789639     iterations=    22 aa     -2.24683       -0.406948       -0.675960    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.53205742     iterations=    22 aa     0.870160       -0.469854        0.559509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83866177     iterations=     9 aa      2.00269        -1.95082        0.450668E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54497304     iterations=    13 aa      2.36262       -0.541327        -1.09653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55757570     iterations=     8 aa      1.59372        0.186774        -1.94122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74789639     iterations=    18 aa     -2.36515        0.175188       -0.927195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74789639     iterations=     7 aa     -2.33799        0.969843        -1.20117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54497304     iterations=    10 aa     -1.12526        0.297865        -1.93659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02618650     iterations=     7 aa     -1.46602       -0.538929        0.771486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80191335     iterations=     8 aa     0.474126        -1.40768        -1.73416    
guidesymopt> BEST orientation guidesym value     -21.53205742     for aa     0.8701604007       -0.4698544482        0.5595088002     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3220637     RMS=    0.6294364778E-02
guidesymcheck> mean and sd:         0.3207872833        0.3411233965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4848844957        1.4848844957       -3.2638342945
guidesymcheck> mean and sd:         0.3277720444        0.3527695453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4144282137        2.4953866704       -3.0669450412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46321 E=    -118.619435220534     steps=   84 RMS= 0.72560E-02 Markov E=    -121.322063735573     t=     2800.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46322 E=    -121.269519132139     steps=   67 RMS= 0.76092E-02 Markov E=    -121.322063735573     t=     2800.8
guidesymopt> initial guidesym value for identity orientation=    -19.94087225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80462745    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.78243437     iterations=    10 aa     0.335836       -0.942060       -0.772723    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.78243437     iterations=     9 aa    -0.626164         2.13062       -0.539588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80462745     iterations=    11 aa     -2.31379         1.08861        -1.27055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80462745     iterations=     7 aa      1.58584        -2.12241         1.36235    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95487029     iterations=     7 aa    -0.646032        0.309450         1.51043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72671674     iterations=    16 aa     -1.04089       -0.180039         1.73606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88615161     iterations=    15 aa      1.32173         1.16916        -1.26300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16533259     iterations=    13 aa      1.81322        -1.25693        0.787212    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.78243437     iterations=    19 aa    -0.453350         2.19402       -0.628788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26714604     iterations=    12 aa    -0.444744        0.963989E-01   -0.525758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80462745     iterations=    18 aa     -1.08745        0.986130         2.81035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22453969     iterations=    25 aa     0.919883        -1.54233        -1.39738    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.78243437     iterations=    10 aa    -0.600337        -1.10727        -2.26800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95487029     iterations=     7 aa    -0.894866       -0.151896         2.66781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72671674     iterations=     9 aa      1.12968        -1.93729       -0.295536    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.78243437     iterations=    12 aa     -2.24429        0.333311        0.735627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80462745     iterations=    20 aa    -0.308160        -2.24483        0.684283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08002867     iterations=    10 aa     -1.63938         1.10143         1.13694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80462745     iterations=     9 aa      1.09622       -0.112884        -1.67929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16533259     iterations=    10 aa     -1.76776        -1.62829        -1.23886    
guidesymopt> BEST orientation guidesym value     -21.78243437     for aa    -0.6261644332         2.130622063       -0.5395875779     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2695191     RMS=    0.7609176837E-02
guidesymcheck> mean and sd:         0.3368563992        0.3893780518 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5802289073        1.5802289073       -3.3618942365
guidesymcheck> mean and sd:         0.3056670986        0.3422441581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4715534828        2.1900011383       -3.2116916821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46323 E=    -121.296011615058     steps=   68 RMS= 0.64326E-02 Markov E=    -121.269519132139     t=     2800.9
guidesymopt> initial guidesym value for identity orientation=    -19.81575133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72259869    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72496017     iterations=    22 aa     -1.02476       -0.420584         2.17474    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72259869     iterations=    12 aa     -1.11417        0.245159        -1.86811    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72306490     iterations=    12 aa      1.14509       -0.596448        -2.34903    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72306490     iterations=    10 aa     0.973239        0.303686       -0.964819    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72496017     iterations=     9 aa      1.11421        0.890317        -3.01004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.84128274     iterations=    11 aa     -2.19119        0.483691        0.664009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.84128274     iterations=    15 aa      1.12293        0.198119         1.78329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19343790     iterations=     9 aa    -0.210800        -1.06830         2.09346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72496017     iterations=    23 aa      1.37670        -1.79772       -0.133305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72259869     iterations=    10 aa    -0.392360         2.34572        0.993426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72496017     iterations=    10 aa    -0.585972        -2.42600       -0.999557    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19343790     iterations=     9 aa    -0.142003        -1.10964         2.21328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95150244     iterations=     7 aa    -0.364328        0.597726        0.369865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72259869     iterations=     8 aa     -1.43666         2.18215         1.32996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72496017     iterations=    30 aa      1.20658        -1.92444       -0.232308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72259869     iterations=    11 aa     0.117715         2.29098        0.780559    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72496017     iterations=    11 aa    -0.804477        -2.40754        -1.06673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72496017     iterations=    19 aa      1.96491        -1.14883        0.278771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88983974     iterations=    11 aa    -0.898504        -1.02332       -0.859931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72259869     iterations=    16 aa    -0.234020       -0.978250        0.965608    
guidesymopt> BEST orientation guidesym value     -21.84128274     for aa      1.122925972        0.1981192563         1.783289904     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2960116     RMS=    0.6432613990E-02
guidesymcheck> mean and sd:         0.2996236056        0.3433811849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5793965216        1.5793965216       -3.1811218535
guidesymcheck> mean and sd:         0.3555235471        0.4592415271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.4302085432        3.3369868514       -3.7227764421
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46324 E=    -119.967844025117     steps=   85 RMS= 0.56331E-02 Markov E=    -121.296011615058     t=     2801.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46325 E=    -120.918140476276     steps=  100 RMS= 0.55224E-02 Markov E=    -121.296011615058     t=     2801.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46326 E=    -120.441210138740     steps=  106 RMS= 0.64451E-02 Markov E=    -121.296011615058     t=     2801.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46327 E=    -119.889668247805     steps=  146 RMS= 0.77677E-02 Markov E=    -121.296011615058     t=     2801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46328 E=    -120.762293092476     steps=   85 RMS= 0.64217E-02 Markov E=    -121.296011615058     t=     2801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46329 E=    -121.434991443962     steps=  121 RMS= 0.49704E-02 Markov E=    -121.296011615058     t=     2801.3
guidesymopt> initial guidesym value for identity orientation=    -19.90505102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13619297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.54897854     iterations=    17 aa     0.212704       -0.997336        -1.01166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14616383     iterations=     8 aa     -2.22793        0.210509         1.67744    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66416272     iterations=    10 aa    -0.162222E-01    -1.04475         1.37783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72937290     iterations=    23 aa      1.15220        0.170691E-01    -1.67054    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54897854     iterations=    30 aa    -0.707846         2.09643       -0.493981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72937290     iterations=    19 aa      1.08284        -2.16639         1.18544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20547910     iterations=    19 aa    -0.188019         2.80202        0.792807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13619297     iterations=    11 aa     0.157158       -0.383670E-01    -1.75673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22964613     iterations=     9 aa      1.26213         1.03568         1.08708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43897545     iterations=    25 aa    -0.222925        0.946321        -1.06792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66416272     iterations=    23 aa      1.20523         1.83322        0.209287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14616383     iterations=    19 aa      1.46062       -0.531006         1.71080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13619297     iterations=    13 aa      1.55903        -2.69950        0.219750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44122725     iterations=    11 aa     -1.07922       -0.775861         2.10636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72937290     iterations=    15 aa     0.302439        -2.25141        0.866434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72937290     iterations=    13 aa     -1.45651        -1.56549       -0.137937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22964613     iterations=    11 aa     -1.50668       -0.685097        0.662074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20547910     iterations=    11 aa    -0.568302        0.484222        -2.24530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72937290     iterations=    17 aa     -2.35765        0.800124E-01    -1.07330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94988847     iterations=    11 aa    -0.469270        -2.52393         1.81032    
guidesymopt> BEST orientation guidesym value     -21.54897854     for aa     0.2127036419       -0.9973359306        -1.011662085     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4349914     RMS=    0.4970417165E-02
guidesymcheck> mean and sd:         0.3583908776        0.3906648923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3767971127        0.4204272197 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46330 E=    -119.809995848519     steps=  101 RMS= 0.52333E-02 Markov E=    -121.434991443962     t=     2801.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46331 E=    -121.434850668639     steps=   78 RMS= 0.53891E-02 Markov E=    -121.434991443962     t=     2801.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46332 E=    -120.907263247385     steps=  117 RMS= 0.70368E-02 Markov E=    -121.434850668639     t=     2801.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46333 E=    -121.099426036623     steps=  107 RMS= 0.65299E-02 Markov E=    -121.434850668639     t=     2801.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46334 E=    -120.786784920315     steps=   96 RMS= 0.59318E-02 Markov E=    -121.434850668639     t=     2801.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46335 E=    -120.920421437558     steps=   79 RMS= 0.58530E-02 Markov E=    -121.434850668639     t=     2801.6
guidesymopt> initial guidesym value for identity orientation=    -19.71835893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28505669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95169106     iterations=     9 aa     -1.11703        -1.05751        -1.64040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43250246     iterations=    12 aa    -0.803582        -2.09245        0.390217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44065744     iterations=    20 aa     0.775346        0.544626       -0.585564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83395042     iterations=    14 aa     0.630804E-02   -0.130006        -1.80054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36589126     iterations=    18 aa     -1.12262        0.643703        -2.35037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52412999     iterations=    17 aa      2.08790       -0.397639        0.439697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87275877     iterations=    19 aa      1.38090       -0.714340        -1.87579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36589126     iterations=     7 aa     -1.12888        0.317169        -1.92666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78071382     iterations=    12 aa     0.857115         1.18372        -1.44037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72147809     iterations=     8 aa    -0.185762        -2.45312       -0.420272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93538577     iterations=    12 aa    -0.574314        -2.56434        0.338151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44065744     iterations=    25 aa     0.852327        -2.28662         1.03296    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28505669     iterations=    12 aa     -2.34541       -0.919763         1.25094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69515001     iterations=     9 aa      1.44651       -0.452196E-01    0.476812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52412999     iterations=    15 aa      1.64091        -1.30686       -0.142344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95690653     iterations=    12 aa    -0.538801       -0.769685E-02   -0.914727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83395042     iterations=    11 aa     0.844905E-01   -0.757565E-01   -0.219736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43250246     iterations=    13 aa    -0.135621         1.03393         1.56764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95690653     iterations=    26 aa      2.66546       -0.318830       -0.403951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69515001     iterations=    10 aa     -1.69469       -0.679733         1.02472    
guidesymopt> BEST orientation guidesym value     -21.28505669     for aa     -2.345409848       -0.9197631636         1.250939078     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9204214     RMS=    0.5852964078E-02
guidesymcheck> mean and sd:         0.4035820665        0.4448693323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8133534947        1.8133534947       -3.5239616197
guidesymcheck> mean and sd:         0.4135505721        0.4782058576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0861672922        3.8995207870       -3.5239616197
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46336 E=    -120.397220171314     steps=   61 RMS= 0.58535E-02 Markov E=    -120.920421437558     t=     2801.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46337 E=    -120.760025398631     steps=   99 RMS= 0.66289E-02 Markov E=    -120.920421437558     t=     2801.8
guidesymopt> initial guidesym value for identity orientation=    -19.66053106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35263775    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80144029     iterations=     9 aa      1.76985         1.12529        -1.80279    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38139560     iterations=    10 aa     -1.91182        -1.15016       -0.147657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35263775     iterations=    25 aa     -1.75443         2.01554         1.53186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76948282     iterations=     8 aa     -2.15900        -1.53813       -0.167880    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18335533     iterations=    14 aa      1.16870        0.744709         2.59861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35263775     iterations=    14 aa    -0.731089       -0.743530        0.287290E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18335533     iterations=    19 aa     -2.28972        0.270836        0.854561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96779774     iterations=     8 aa    -0.752661       -0.575817        0.656946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90025637     iterations=     8 aa    -0.225777       -0.509188         1.26120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83208883     iterations=     7 aa     -2.20798        0.247510         2.08486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68007355     iterations=     7 aa     0.978500        -1.54265         1.51372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82184339     iterations=    10 aa     -1.79617        0.638791       -0.589852E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78626298     iterations=    15 aa    -0.157668       -0.183429E-01    -3.00886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96779774     iterations=    10 aa     0.850361        -2.66827        -1.40330    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64332571     iterations=     7 aa     -2.03951        -2.07875        0.794198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78626298     iterations=    10 aa    -0.151679       -0.258904E-01    -2.90263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68007355     iterations=    10 aa    -0.483314        -1.51843        0.205976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35263775     iterations=     7 aa     -1.14795        0.672534E-02    -1.41113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90025637     iterations=    19 aa    -0.162136       -0.551574         1.51683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38139560     iterations=    14 aa    -0.889461        -2.10134        0.532226    
guidesymopt> BEST orientation guidesym value     -21.18335533     for aa      1.168701893        0.7447087516         2.598612445     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7600254     RMS=    0.6628895219E-02
guidesymcheck> mean and sd:         0.3799978441        0.4237503774 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.6670415185        1.6670415185       -3.5845379939
       3        1.6818243449        1.6818243449       -3.6419177988
guidesymcheck> suggest replacing atom        3 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46338 E=     -120.7906062528 steps=   46 RMS= 0.49335E-02                               t=     2801.8
guidesymcheck> suggest replacing atom       42 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46339 E=     -120.9578333962 steps=  103 RMS= 0.73955E-02                               t=     2801.9
guidesymcheck> mean and sd:         0.3669473119        0.3991506480 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.6577098044        3.3247513229       -3.6000974154
       3        1.6812936532        3.3631179981       -3.5369693453
guidesymcheck> suggest replacing atom        3 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46340 E=     -120.8544712129 steps=  121 RMS= 0.63788E-02                               t=     2801.9
guidesymcheck> suggest replacing atom       42 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46341 E=     -119.8952036218 steps=   55 RMS= 0.66484E-02                               t=     2802.0
guidesymcheck> new minimum improves the energy from     -120.7600254     to     -120.9578334    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46342 E=    -119.956317750687     steps=  123 RMS= 0.68468E-02 Markov E=    -120.957833396227     t=     2802.0
guidesymopt> initial guidesym value for identity orientation=    -19.71646596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25896091    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52550291     iterations=     8 aa     0.910115        0.365792       -0.574819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94375709     iterations=     6 aa     0.442543E-01    -2.15516        -2.22587    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60770712     iterations=    12 aa    -0.281541        -1.25891        0.495017E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65879506     iterations=     9 aa     0.294118        0.178802         1.80788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65879506     iterations=    10 aa     0.308919        0.552320E-01     1.07614    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98401971     iterations=     8 aa      1.42500        0.790356E-01    -1.07883    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52550291     iterations=    15 aa    -0.106672         1.11832         1.76858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26837370     iterations=    12 aa     0.712111         2.09270        0.551248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94375709     iterations=     7 aa     0.391611        -1.96262        -2.02360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18871854     iterations=    16 aa      1.41880        -2.34842        -1.39539    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52550291     iterations=     9 aa     -2.12232       -0.627553       -0.459518    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93242252     iterations=    10 aa     0.196824         2.33867       -0.817054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52550291     iterations=    14 aa     0.778359        0.573063       -0.110359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40186851     iterations=     9 aa    -0.477523        -2.44785       -0.934637    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93242252     iterations=    15 aa     0.679758       -0.637451        0.247787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56006826     iterations=    16 aa     0.528372       -0.453618E-01   -0.395644E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52550291     iterations=    13 aa    -0.894922         1.12792         2.74464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18871854     iterations=    14 aa    -0.835661        0.931872        -2.37427    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93242252     iterations=     8 aa     -2.38899        0.237370E-01    0.920708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18871854     iterations=     8 aa      2.18823        0.371933       -0.340079    
guidesymopt> BEST orientation guidesym value     -20.93242252     for aa     -2.388994789        0.2373697450E-01    0.9207075395     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9578334     RMS=    0.6846848378E-02
guidesymcheck> mean and sd:         0.3829600535        0.3501480534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5992057577        1.5992057577       -3.5369693453
guidesymcheck> mean and sd:         0.4166505883        0.4183688564 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.7133287846        2.4402962589       -3.5507874290
      51        1.7417745810        2.9221846354       -3.5269521660
guidesymcheck> suggest replacing atom       51 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46343 E=     -120.3522695579 steps=   81 RMS= 0.65290E-02                               t=     2802.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46344 E=     -119.6958220564 steps=   86 RMS= 0.58377E-02                               t=     2802.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46345 E=    -119.586805080699     steps=   76 RMS= 0.78830E-02 Markov E=    -120.957833396227     t=     2802.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46346 E=    -120.683587985374     steps=   95 RMS= 0.69728E-02 Markov E=    -120.957833396227     t=     2802.3
guidesymopt> initial guidesym value for identity orientation=    -19.71649205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82331232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24515950     iterations=    12 aa     -1.21811        0.226414        -1.70559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78500796     iterations=    10 aa      2.33377       -0.240356         1.69579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32670994     iterations=    15 aa      2.13974         1.55187         1.51330    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87067210     iterations=    11 aa      2.26865         1.69750        -1.43024    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69148646     iterations=    12 aa      1.30555         1.70328       -0.972527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27886349     iterations=    13 aa     0.770756        -1.27338         2.87280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73030220     iterations=    14 aa     -3.03312       -0.254720       -0.839278E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69148646     iterations=     9 aa      1.56732         1.54977        -1.12643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83510543     iterations=     9 aa    -0.206214        -2.49432       -0.404441    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87067210     iterations=    11 aa     0.484642E-01   -0.994842        -1.16106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32670994     iterations=     7 aa     -1.23395       -0.527838         2.21535    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63505355     iterations=    12 aa    -0.762203        -2.84850        0.753723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27886349     iterations=    12 aa    -0.545494       -0.829601        0.916160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24515950     iterations=    23 aa    -0.612834       -0.887746        0.346059    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87067210     iterations=    11 aa      1.92685         1.92269        -1.36718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76807916     iterations=    12 aa     0.403355        0.446991       -0.612986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32670994     iterations=    17 aa    -0.227962        -2.24646       -0.953798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78500796     iterations=     9 aa     -1.67992        -1.29780        -1.33565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24515950     iterations=    15 aa     -1.22853        0.353219        -1.87030    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87067210     iterations=    16 aa     0.945402         1.46253         3.27418    
guidesymopt> BEST orientation guidesym value     -20.87067210     for aa      1.926853231         1.922689776        -1.367180153     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6835880     RMS=    0.6972756799E-02
guidesymcheck> mean and sd:         0.4218704095        0.4171199823 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.7368007420        1.7368007420       -3.2484452753
      42        1.8473595218        1.8473595218       -3.6623844460
guidesymcheck> suggest replacing atom       42 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46347 E=     -120.1929790233 steps=  133 RMS= 0.66371E-02                               t=     2802.4
guidesymcheck> suggest replacing atom        3 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46348 E=     -120.7701236006 steps=   63 RMS= 0.60057E-02                               t=     2802.4
guidesymcheck> mean and sd:         0.4281500664        0.4270100231 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.7368007420        2.4804382233       -3.6560388759
      58        1.9460323173        3.2363258375       -3.7235397029
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46349 E=     -119.7274802474 steps=   77 RMS= 0.65887E-02                               t=     2802.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46350 E=     -120.2267987241 steps=  166 RMS= 0.66782E-02                               t=     2802.5
guidesymcheck> new minimum improves the energy from     -120.6835880     to     -120.7701236    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46351 E=    -119.343786642523     steps=   87 RMS= 0.62484E-02 Markov E=    -120.770123600551     t=     2802.6
guidesymopt> initial guidesym value for identity orientation=    -19.55553902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23742734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77374516     iterations=    10 aa      1.06612       -0.594598       -0.240783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74746589     iterations=     8 aa     -1.15142        0.364164        0.963956E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69340933     iterations=    13 aa    -0.501252        -1.67660         1.63143    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93056851     iterations=    19 aa    -0.546708         2.19045       -0.487767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64332974     iterations=     8 aa     -2.21438       -0.455536       -0.598795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56199373     iterations=    10 aa      3.10370        0.910877        0.737855E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64332974     iterations=    13 aa      1.08069       -0.372692        -1.96357    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93056851     iterations=    31 aa     -2.38019        0.585817E-01    0.900350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74746589     iterations=     6 aa      1.80194       -0.703863       -0.146905E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23742734     iterations=     8 aa      1.79721        -1.88667        -1.26868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74746589     iterations=    11 aa     -1.09674        0.506388       -0.124639    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64332974     iterations=    12 aa     0.910018        0.337688       -0.720115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74222454     iterations=    11 aa     -2.68077        0.855919        0.139371    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93056851     iterations=    13 aa    -0.980751       -0.932982        -2.69591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69340933     iterations=     6 aa     -1.31794         1.04109        -1.41694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68039621     iterations=    21 aa      1.79665        -2.62232       -0.168533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69340933     iterations=    11 aa    -0.307777        -1.79258         1.80084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74746589     iterations=     8 aa     -1.20289        0.175337        0.379021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74746589     iterations=    11 aa     -1.20099       -0.580987         1.40434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74131322     iterations=    18 aa    -0.735794E-01     1.67391        0.220304    
guidesymopt> BEST orientation guidesym value     -20.93056851     for aa     -2.380186072        0.5858166701E-01    0.9003500698     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7701236     RMS=    0.6248420481E-02
guidesymcheck> mean and sd:         0.3909788551        0.4003915688 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      29        1.6396966299        1.6396966299       -3.4246894511
      42        1.7609809301        1.7609809301       -3.6403670350
       3        1.7889813127        1.7889813127       -3.2406384217
guidesymcheck> suggest replacing atom        3 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46352 E=     -120.6181798019 steps=   97 RMS= 0.69045E-02                               t=     2802.7
guidesymcheck> suggest replacing atom       29 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46353 E=     -120.0206712648 steps=   65 RMS= 0.74158E-02                               t=     2802.7
guidesymcheck> mean and sd:         0.3811686618        0.3608479424 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5833995960        2.2476561282       -3.6652318072
      58        1.7055186069        3.0498306197       -3.5901139714
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46354 E=     -119.6771902955 steps=   82 RMS= 0.70802E-02                               t=     2802.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46355 E=     -119.1820823854 steps=   86 RMS= 0.78485E-02                               t=     2802.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46356 E=    -119.352914992047     steps=  159 RMS= 0.58994E-02 Markov E=    -120.770123600551     t=     2802.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46357 E=    -120.983312267499     steps=  218 RMS= 0.72021E-02 Markov E=    -120.770123600551     t=     2803.0
guidesymopt> initial guidesym value for identity orientation=    -19.31165022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.80093136    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41335190     iterations=    10 aa     -2.42232       -0.686515         1.18172    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41335190     iterations=    12 aa    -0.665523        -1.02547        -2.27687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51643659     iterations=     7 aa      2.01185       -0.194543        -2.05965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20784564     iterations=    15 aa     -2.16085         1.52722        -1.29960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.28273516     iterations=    12 aa     0.179032        -1.76352        0.131406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80093136     iterations=    10 aa     0.773775        -2.14489       -0.410920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05201638     iterations=    14 aa    -0.453277        -1.00834        0.654999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.26965648     iterations=    10 aa    -0.891326         1.45501       -0.214587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.47856519     iterations=    13 aa      1.91131         2.48541       -0.141567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80093136     iterations=    10 aa     0.417551         1.01575        -2.06256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05201638     iterations=    18 aa     -1.10181       -0.268226       -0.977300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05201638     iterations=     9 aa     -1.24204        0.323868        -1.83885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20784564     iterations=    12 aa     0.165915        -2.39107        0.945231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.28807341     iterations=    13 aa      1.72298       -0.761590        0.186365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80093136     iterations=    26 aa    -0.319309        0.856917       -0.697938    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.41335190     iterations=     9 aa     0.179425       -0.965274       -0.917300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61684890     iterations=    12 aa     -1.39920       -0.586220        -1.14637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.47856519     iterations=    14 aa     0.313775E-01    -3.19763        0.110566    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.41335190     iterations=    14 aa     0.151220       -0.974934       -0.972117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61684890     iterations=     7 aa     -1.01328        -1.01358       -0.515976    
guidesymopt> BEST orientation guidesym value     -20.41335190     for aa     0.1794245415       -0.9652743780       -0.9172998731     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9833123     RMS=    0.7202145460E-02
guidesymcheck> mean and sd:         0.5124860547        0.6262788831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        3.6753728139        3.6753728139       -3.0005664626
guidesymcheck> mean and sd:         0.4402653561        0.4473801252 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        2.0464925823        2.3074837410       -3.3861519933
      58        2.1039063731        2.8590287265       -3.7430038221
guidesymcheck> suggest replacing atom       58 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46358 E=     -119.8329496740 steps=   65 RMS= 0.74700E-02                               t=     2803.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46359 E=     -120.0566603702 steps=   74 RMS= 0.79456E-02                               t=     2803.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46360 E=    -120.104609843843     steps=   95 RMS= 0.63173E-02 Markov E=    -120.983312267499     t=     2803.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46361 E=    -121.195127870342     steps=   62 RMS= 0.77432E-02 Markov E=    -120.983312267499     t=     2803.2
guidesymopt> initial guidesym value for identity orientation=    -19.48510668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75415315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64805680     iterations=     8 aa     0.852734E-01    0.993656E-01     2.76738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.48196168     iterations=     6 aa      2.52418       -0.135431       -0.787032E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.75774943     iterations=    11 aa     -1.96436        0.607609       -0.457098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64805680     iterations=    12 aa    -0.543677E-02   -0.114328        -2.18783    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37008794     iterations=    19 aa     -1.00453       -0.505653E-01     1.54220    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75774943     iterations=     9 aa     0.904275        0.772380         1.14196    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.37008794     iterations=     8 aa    -0.713237        0.551969        0.232285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66102142     iterations=     9 aa      2.33491       -0.171653        -1.91196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27583902     iterations=    13 aa     -1.05401        -1.97931        0.384363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66281790     iterations=     5 aa      2.56378        -1.14472       -0.573567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27583902     iterations=    10 aa     0.869715E-01     1.01065         1.38947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27583902     iterations=    16 aa     -2.23691       -0.440911       -0.582358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66281790     iterations=    12 aa    -0.524512        0.173357        -1.68924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75415315     iterations=    11 aa      1.32611        0.699029       -0.447122    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83425833     iterations=     6 aa     0.491224       -0.817165       -0.220157    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83425833     iterations=    16 aa    -0.245663        -1.05127        -1.62867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75420534     iterations=     5 aa     0.219659        -2.08561       -0.172321    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83425833     iterations=    16 aa    -0.956297         1.98158       -0.237208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66102142     iterations=    19 aa      1.07075         1.46770       -0.665717    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83425833     iterations=    18 aa      1.16139        0.574735         2.46498    
guidesymopt> BEST orientation guidesym value     -20.83425833     for aa      1.161389969        0.5747348836         2.464983397     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1951279     RMS=    0.7743150613E-02
guidesymcheck> mean and sd:         0.4621215934        0.6055375362 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        3.6960801618        3.6960801618       -3.3334607155
guidesymcheck> mean and sd:         0.4069536697        0.4275662040 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.9433259766        2.3580641148       -3.6899768698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46362 E=    -120.159393632088     steps=   96 RMS= 0.68089E-02 Markov E=    -121.195127870342     t=     2803.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46363 E=    -121.044653466664     steps=   58 RMS= 0.42780E-02 Markov E=    -121.195127870342     t=     2803.4
guidesymopt> initial guidesym value for identity orientation=    -19.42474647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31273046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24838425     iterations=    23 aa    -0.944421        -2.05382        0.483955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24838425     iterations=    12 aa    -0.155855        -2.36070        0.853599    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63780295     iterations=     8 aa     0.175834        0.341645         2.86762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65031765     iterations=    13 aa      1.65669       -0.678070        -1.70987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13618925     iterations=    13 aa      1.68841        -2.29541        -1.65175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69699648     iterations=    12 aa      1.87929        0.304263        -2.38073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13618925     iterations=     8 aa    -0.464133       -0.974988        0.616963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.38685736     iterations=     6 aa      1.03125        -1.62102         1.61384    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.31273046     iterations=    13 aa     0.229666         1.11047        -1.83916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13618925     iterations=    13 aa      2.17301        0.244985       -0.798833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82906636     iterations=    17 aa     -1.67326        -1.46541         1.50246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80349284     iterations=    14 aa    -0.736335        -2.03649       -0.700246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59278699     iterations=    12 aa     0.373907        -2.18824        -1.38120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13618925     iterations=     9 aa     -1.22198        0.418947        -1.97854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13618925     iterations=    15 aa     -1.20864        0.702171        -2.30420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64602838     iterations=    24 aa     0.126956        0.804368E-02    0.299113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80349284     iterations=     8 aa     0.899139        0.873264        -1.85332    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.31273046     iterations=     7 aa     0.662294         1.11216        -2.41466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24838425     iterations=    11 aa      1.00087       -0.675758E-02    -1.29725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24838425     iterations=    14 aa     -1.85486        -1.21844       -0.126925    
guidesymopt> BEST orientation guidesym value     -20.31273046     for aa     0.6622940887         1.112159147        -2.414656438     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0446535     RMS=    0.4278019629E-02
guidesymcheck> mean and sd:         0.4784742200        0.3695682719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6059245418        1.6059245418       -3.7120472086
guidesymcheck> mean and sd:         0.4620415861        0.4153041506 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.7994916767        2.1541644962       -3.5889780162
      41        2.3444070639        3.9503316057       -3.7120472086
guidesymcheck> suggest replacing atom       41 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46364 E=     -120.3121048080 steps=   58 RMS= 0.77416E-02                               t=     2803.4
guidesymcheck> suggest replacing atom        5 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46365 E=     -120.3149574962 steps=  145 RMS= 0.66366E-02                               t=     2803.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46366 E=    -120.369116963721     steps=   84 RMS= 0.70234E-02 Markov E=    -121.044653466664     t=     2803.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46367 E=    -120.823513638966     steps=   70 RMS= 0.72074E-02 Markov E=    -121.044653466664     t=     2803.6
guidesymopt> initial guidesym value for identity orientation=    -19.67321610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49418461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.56421747     iterations=    13 aa    -0.282721       -0.185243E-01     1.11067    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49418461     iterations=    20 aa      1.79881         2.20610         1.50067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79106571     iterations=    12 aa     -1.70694       -0.891690        0.855376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40283613     iterations=    11 aa      1.01440       -0.214841        -1.67439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46755194     iterations=    21 aa     -2.10823         1.85858         1.53639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92816513     iterations=     8 aa      1.24170        0.215987       -0.383362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00106225     iterations=     8 aa      2.32133       -0.183860        -1.95243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56421747     iterations=     8 aa    -0.371323E-01    -2.99579       -0.359242    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49418461     iterations=     8 aa     -1.07787       -0.440545E-01     1.47222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46755194     iterations=    20 aa    -0.190686         2.30847        0.968952    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66568042     iterations=    13 aa    -0.828470       -0.995345        -2.43869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40283613     iterations=     8 aa    -0.578830        -2.24650        0.657447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46755194     iterations=    11 aa      2.31769       -0.621398        -1.13768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.35809316     iterations=     9 aa    -0.987244E-01   -0.865956        -2.58823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46755194     iterations=     9 aa    -0.617360         2.31903         1.13813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.62132323     iterations=    15 aa     0.595072        0.143509         2.01825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18360901     iterations=    11 aa     0.630947        -1.96270        0.715353E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79423260     iterations=     7 aa      1.12101        -1.10396        -1.42207    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66568042     iterations=    21 aa     0.159763       -0.982824       -0.921541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46755194     iterations=     8 aa      2.32068       -0.416711        -1.05947    
guidesymopt> BEST orientation guidesym value     -20.66568042     for aa     0.1597631374       -0.9828240016       -0.9215410738     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8235136     RMS=    0.7207358921E-02
guidesymcheck> mean and sd:         0.4162970063        0.3503763371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7581486364        1.7581486364       -3.6729169525
guidesymcheck> mean and sd:         0.4566218559        0.4759683167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.5262597709        3.3463597644       -3.5898147551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46368 E=    -120.104407849971     steps=  107 RMS= 0.57901E-02 Markov E=    -120.823513638966     t=     2803.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46369 E=    -120.782343507866     steps=  107 RMS= 0.62920E-02 Markov E=    -120.823513638966     t=     2803.8
guidesymopt> initial guidesym value for identity orientation=    -20.08952871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59303924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48107728     iterations=    18 aa    -0.833528        0.536160        0.375731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31389188     iterations=    10 aa      1.03967        -1.76872        0.375299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18123550     iterations=     9 aa      1.01653         2.38103        -1.91839    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76199216     iterations=    14 aa     -1.56164         1.52816        0.113124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19555216     iterations=    14 aa     -2.02935         2.28432       -0.201787E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19555216     iterations=    12 aa     0.174457        -3.19427        0.102182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01648542     iterations=     7 aa    -0.371201E-01    -2.88680        -1.18945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09322018     iterations=    13 aa     0.769074       -0.488008E-01    -2.47360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25315488     iterations=     6 aa      1.11256       -0.684703         1.01008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54926019     iterations=    17 aa     0.984841       -0.627850E-01    -1.36070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01648542     iterations=     6 aa    -0.772905        0.131124       -0.246760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48107728     iterations=    23 aa      2.28698        0.995474         1.24046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09322018     iterations=    22 aa     0.786435       -0.955471E-01    -2.58199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19555216     iterations=    17 aa    -0.275464         3.06651       -0.950963E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14745588     iterations=    12 aa     0.468620         1.24749       -0.732188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31389188     iterations=    11 aa    -0.484695        -2.02445       -0.581584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59303924     iterations=    11 aa     -1.14335        0.816735        -2.39564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12947647     iterations=    12 aa      1.30166       -0.869647       -0.638406    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76199216     iterations=    15 aa     -1.17924       -0.903156        -2.85436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54926019     iterations=    14 aa     0.901618        0.231576       -0.780327    
guidesymopt> BEST orientation guidesym value     -20.76199216     for aa     -1.179242588       -0.9031557315        -2.854358842     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7823435     RMS=    0.6291982588E-02
guidesymcheck> mean and sd:         0.4480965226        0.4161756582 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.7771251008        1.7771251008       -3.3615597967
       4        2.3016495267        2.3016495267       -3.2783424816
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46370 E=     -120.8000512129 steps=   45 RMS= 0.73783E-02                               t=     2803.8
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46371 E=     -120.7820073343 steps=   43 RMS= 0.72954E-02                               t=     2803.9
guidesymcheck> mean and sd:         0.5249870657        0.5962870653 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        2.6961574230        2.9227293381       -3.5597098767
      44        3.3476771031        3.6021008885       -3.3205206581
guidesymcheck> suggest replacing atom       44 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46372 E=     -120.0730197967 steps=   86 RMS= 0.54378E-02                               t=     2803.9
guidesymcheck> suggest replacing atom        3 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46373 E=     -119.5138493233 steps=   50 RMS= 0.62657E-02                               t=     2803.9
guidesymcheck> new minimum improves the energy from     -120.7823435     to     -120.8000512    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46374 E=    -119.768983892807     steps=   75 RMS= 0.75565E-02 Markov E=    -120.800051212920     t=     2804.0
guidesymopt> initial guidesym value for identity orientation=    -20.02671947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53495663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86358108     iterations=    13 aa     -1.90574       -0.329806       -0.624743    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71505067     iterations=    16 aa     -2.27162        0.327688        0.796765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41856519     iterations=    16 aa      2.05075        0.301825       -0.924453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00387620     iterations=    11 aa      2.16589        -1.01975       -0.392965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13690098     iterations=    10 aa     0.273352         3.07338       -0.110856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53495663     iterations=    13 aa    -0.183961        -1.11392         1.20053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00489128     iterations=    12 aa     0.563361        -1.27671         1.05330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13690098     iterations=    11 aa     0.978829E-01   -0.242462E-02     1.41818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15002031     iterations=     9 aa      1.17564        0.885436         1.65380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86358108     iterations=    10 aa      1.19001        0.445915       -0.472346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41856519     iterations=    12 aa    -0.244514         2.09803         1.04861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41579442     iterations=     8 aa     0.142106        -2.28318       -0.815533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37054118     iterations=    12 aa     0.198932         1.24713        -1.99135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28211516     iterations=     5 aa     -1.58548       -0.269246         2.58898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13690098     iterations=     7 aa     -3.06992       -0.218667        0.998396E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41579442     iterations=    18 aa     0.243852         1.12543        -1.83100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53495663     iterations=    14 aa    -0.549482       -0.914957        0.524062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10804550     iterations=    15 aa     0.443037         1.12042         1.90552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37054118     iterations=    15 aa     0.655235        -2.10653       -0.766637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09959483     iterations=    16 aa     -1.62362        0.292929         2.16736    
guidesymopt> BEST orientation guidesym value     -20.71505067     for aa     -2.271623819        0.3276881696        0.7967645183     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8000512     RMS=    0.7556484957E-02
guidesymcheck> mean and sd:         0.5396859682        0.6055221899 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        2.8804950488        2.8804950488       -3.4877151343
      44        3.2891017178        3.2891017178       -3.2915436301
guidesymcheck> suggest replacing atom       44 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46375 E=     -120.0909956902 steps=  125 RMS= 0.79245E-02                               t=     2804.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46376 E=     -119.7059149438 steps=  102 RMS= 0.68974E-02                               t=     2804.2
guidesymcheck> mean and sd:         0.4592139705        0.4347828063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.8199312461        2.0614505520       -3.1616072692
       4        2.4567901927        2.7156704940       -3.2135973335
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46377 E=     -120.8003966258 steps=   45 RMS= 0.64838E-02                               t=     2804.2
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46378 E=     -120.7820052710 steps=   49 RMS= 0.75795E-02                               t=     2804.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46379 E=    -120.800275674215     steps=   64 RMS= 0.68214E-02 Markov E=    -120.800051212920     t=     2804.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46380 E=    -120.689946653758     steps=   65 RMS= 0.52557E-02 Markov E=    -120.800275674215     t=     2804.3
guidesymopt> initial guidesym value for identity orientation=    -19.84208569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36357218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65160196     iterations=    11 aa     0.724829E-01   -0.741271        -2.38880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88795196     iterations=    14 aa      1.59250         2.71522       -0.159067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72373034     iterations=     8 aa     -1.83646       -0.738494         1.20632    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13178374     iterations=    21 aa     -1.23056        -1.97531        0.993924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13178374     iterations=     6 aa     -2.13876       -0.921949E-01   -0.893847E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12162975     iterations=    16 aa     -1.11128       -0.849436         2.18096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13178374     iterations=    11 aa     -1.90335        -1.04869        0.446127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16587975     iterations=    16 aa      2.52649        0.233181         1.54581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79411250     iterations=    12 aa     0.617912E-01   -0.728015        0.625520    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48879700     iterations=     9 aa     -1.14526         1.83425       -0.170799    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48879700     iterations=    10 aa      1.86927         1.93595        -1.43577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12162975     iterations=    16 aa    -0.929491        -1.32183         2.65724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36357218     iterations=    17 aa     0.341864         2.14499        0.786403    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08412449     iterations=     6 aa      1.28152        0.501749        0.789031    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48879700     iterations=    16 aa      2.73573         1.27125        -1.55802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79411250     iterations=    10 aa    -0.970101        0.143350E-02    -2.50995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88866989     iterations=    13 aa     0.406023         1.79851       -0.521953E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08277223     iterations=    10 aa     0.925046         1.03539        -2.68856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16587975     iterations=    13 aa    -0.368000E-01     1.11400       -0.397231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84993328     iterations=    21 aa    -0.937720E-01    0.844865E-01    -2.99583    
guidesymopt> BEST orientation guidesym value     -20.48879700     for aa      1.869266735         1.935948347        -1.435768751     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6899467     RMS=    0.5255679120E-02
guidesymcheck> mean and sd:         0.5545773438        0.5917533868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        3.7006392672        3.7006392672       -3.3212678907
guidesymcheck> mean and sd:         0.5355230412        0.5449076460 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        2.2290664138        2.6668064840       -3.6568013973
       4        2.7261629676        3.1447564061       -3.4493350005
guidesymcheck> suggest replacing atom        4 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46381 E=     -120.3381354177 steps=   79 RMS= 0.71577E-02                               t=     2804.4
guidesymcheck> suggest replacing atom        3 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46382 E=     -119.1656690114 steps=   53 RMS= 0.77639E-02                               t=     2804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46383 E=    -117.710206648514     steps=  115 RMS= 0.50194E-02 Markov E=    -120.689946653758     t=     2804.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46384 E=    -119.401179354258     steps=  115 RMS= 0.64206E-02 Markov E=    -120.689946653758     t=     2804.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46385 E=    -119.707673081373     steps=   76 RMS= 0.39050E-02 Markov E=    -120.689946653758     t=     2804.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46386 E=    -120.128911084812     steps=   87 RMS= 0.56663E-02 Markov E=    -120.689946653758     t=     2804.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46387 E=    -119.383403726474     steps=  122 RMS= 0.61582E-02 Markov E=    -120.689946653758     t=     2804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46388 E=    -120.315943947978     steps=   66 RMS= 0.78315E-02 Markov E=    -120.689946653758     t=     2804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46389 E=    -119.954580932474     steps=   63 RMS= 0.77139E-02 Markov E=    -120.689946653758     t=     2804.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46390 E=    -119.669182880008     steps=  156 RMS= 0.63436E-02 Markov E=    -120.689946653758     t=     2804.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46391 E=    -120.800554622107     steps=   89 RMS= 0.53516E-02 Markov E=    -120.689946653758     t=     2804.9
guidesymopt> initial guidesym value for identity orientation=    -19.99519530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52408408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44771262     iterations=    11 aa     0.952237       -0.722317        -2.39371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44771262     iterations=    13 aa     -2.04204       -0.953340       -0.243441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09807683     iterations=    17 aa     -1.52453       -0.753976         1.00333    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71360628     iterations=    10 aa    -0.591641        -1.08398        -2.17866    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71360628     iterations=    18 aa    -0.525052        -1.09037        -2.09112    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71360628     iterations=    14 aa      1.06902         2.24179        -1.20349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44771262     iterations=     6 aa     -1.91431        -1.17304       -0.121926    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71360628     iterations=     6 aa     0.715516         2.29831        -1.08075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52408408     iterations=     9 aa    -0.213383E-01    -1.17858         1.46803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10928348     iterations=    14 aa      2.20615         1.67982         1.06867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37453368     iterations=     8 aa    -0.946838        -1.13535         2.59451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52408408     iterations=     6 aa     0.503466         2.10551        0.720376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01684846     iterations=     9 aa     -1.84473         1.17913         1.60051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08955473     iterations=     7 aa     -2.08825       -0.320668        0.427917E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71274664     iterations=     7 aa      1.61122        0.378639         1.70866    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71360628     iterations=    14 aa     0.929642       -0.390281        0.852331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83527130     iterations=    15 aa    -0.323086       -0.386932        0.702085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44771262     iterations=    14 aa     -1.42436        -1.74620        0.241619    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37453368     iterations=    11 aa     -1.03392        0.222211        0.715348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52408408     iterations=     9 aa      2.22740       -0.749839        -1.20170    
guidesymopt> BEST orientation guidesym value     -20.71360628     for aa    -0.5916414434        -1.083979478        -2.178655157     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8005546     RMS=    0.5351582930E-02
guidesymcheck> mean and sd:         0.4681896526        0.4407604386 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.9285824960        1.9285824960       -3.3774792655
       4        2.4246202291        2.4246202291       -3.3099264755
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46392 E=     -120.7999164962 steps=   48 RMS= 0.66619E-02                               t=     2805.0
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46393 E=     -120.7826318411 steps=   47 RMS= 0.79903E-02                               t=     2805.0
guidesymcheck> mean and sd:         0.5424484107        0.6063097498 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        3.0011636673        3.3398235019       -3.5603786958
      44        3.2833379894        3.5471819825       -3.3176216071
guidesymcheck> suggest replacing atom       44 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46394 E=     -120.0923122865 steps=  118 RMS= 0.69755E-02                               t=     2805.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46395 E=     -119.5050550970 steps=   62 RMS= 0.70181E-02                               t=     2805.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46396 E=    -119.595619747847     steps=  127 RMS= 0.75885E-02 Markov E=    -120.800554622107     t=     2805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46397 E=    -119.860871141992     steps=   82 RMS= 0.73122E-02 Markov E=    -120.800554622107     t=     2805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46398 E=    -118.455492450962     steps=  112 RMS= 0.77162E-02 Markov E=    -120.800554622107     t=     2805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46399 E=    -120.172631818252     steps=   88 RMS= 0.67394E-02 Markov E=    -120.800554622107     t=     2805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46400 E=    -120.103950486581     steps=  138 RMS= 0.74583E-02 Markov E=    -120.800554622107     t=     2805.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46401 E=    -120.799160966882     steps=  117 RMS= 0.74550E-02 Markov E=    -120.800554622107     t=     2805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46402 E=    -119.760098213679     steps=   78 RMS= 0.69864E-02 Markov E=    -120.799160966882     t=     2805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46403 E=    -119.952492951119     steps=   90 RMS= 0.61655E-02 Markov E=    -120.799160966882     t=     2805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46404 E=    -119.597604059747     steps=  103 RMS= 0.74315E-02 Markov E=    -120.799160966882     t=     2805.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46405 E=    -118.451924887499     steps=  187 RMS= 0.75461E-02 Markov E=    -120.799160966882     t=     2805.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46406 E=    -120.051012557978     steps=   74 RMS= 0.68563E-02 Markov E=    -120.799160966882     t=     2805.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46407 E=    -120.106606014840     steps=  102 RMS= 0.65782E-02 Markov E=    -120.799160966882     t=     2805.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46408 E=    -120.384831590587     steps=   84 RMS= 0.74339E-02 Markov E=    -120.799160966882     t=     2805.9
guidesymopt> initial guidesym value for identity orientation=    -19.91055243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27832558    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45720092     iterations=     8 aa    -0.267046         1.02898         2.00598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08707233     iterations=    15 aa     -1.78100        0.243273       -0.481917E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88892950     iterations=     9 aa      1.19459       -0.865849        -1.36089    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68484637     iterations=    21 aa      1.16348        0.273384         1.94002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27832558     iterations=    11 aa    -0.410578       -0.776789        0.199339    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68484637     iterations=    11 aa     0.368455       -0.943408       -0.648211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82430094     iterations=     8 aa     0.405459        -3.08166       -0.281817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11415500     iterations=     6 aa     0.119723       -0.805216E-01    0.538530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17162636     iterations=    12 aa     -1.30922       -0.122584        -1.34885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42473240     iterations=    24 aa      1.41148         1.56680        0.117028    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72380597     iterations=     8 aa     -1.25095        -2.48210        0.571370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17162636     iterations=    13 aa      2.14999       -0.144141        -1.18808    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68484637     iterations=    14 aa     -1.86147         1.11434        0.352886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85423763     iterations=    16 aa    -0.179557         1.46651        0.519956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09623412     iterations=    11 aa     -2.10026       -0.120382       -0.662496E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42473240     iterations=     7 aa      2.25781       -0.184240       -0.943881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08707233     iterations=    10 aa     -1.80009       -0.207058E-01    0.162329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11415500     iterations=     9 aa    -0.833434E-01   -0.161990        -2.36340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08707233     iterations=     9 aa     -1.52135         1.06485       -0.719628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11415500     iterations=     7 aa     0.561740E-01   -0.133523       -0.620463    
guidesymopt> BEST orientation guidesym value     -20.68484637     for aa     0.3684546532       -0.9434079585       -0.6482114086     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3848316     RMS=    0.7433859991E-02
guidesymcheck> mean and sd:         0.4974554606        0.4779499573 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.9788478458        1.9788478458       -3.3276088772
       4        2.2147378359        2.2147378359       -3.3723606981
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46409 E=     -119.2105280778 steps=   77 RMS= 0.78838E-02                               t=     2805.9
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46410 E=     -120.9241160766 steps=   83 RMS= 0.63400E-02                               t=     2806.0
guidesymcheck> mean and sd:         0.5515198898        0.5720741843 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        2.4969203282        2.8614557381       -3.4334690238
       3        2.9392769510        3.4621940498       -3.5899871057
guidesymcheck> suggest replacing atom        3 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46411 E=     -119.8794185332 steps=   83 RMS= 0.78797E-02                               t=     2806.0
guidesymcheck> suggest replacing atom       44 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46412 E=     -119.1672549716 steps=   39 RMS= 0.71485E-02                               t=     2806.0
guidesymcheck> new minimum improves the energy from     -120.3848316     to     -120.9241161    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46413 E=    -120.923365351107     steps=   75 RMS= 0.70275E-02 Markov E=    -120.924116076618     t=     2806.1
guidesymopt> initial guidesym value for identity orientation=    -19.83110860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30172184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49506346     iterations=    14 aa     -1.91407         1.06000        0.377353    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06239028     iterations=    23 aa      1.69105        0.499293        -2.22139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30172184     iterations=    11 aa    -0.706138        -2.34067        -1.16069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00600411     iterations=     8 aa    -0.563146         1.84438        -1.61948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01964625     iterations=    12 aa     0.484281        -1.28832        -1.53566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30172184     iterations=    18 aa    -0.260966E-01     1.07925        -1.41804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02152608     iterations=    15 aa      1.02966       -0.408632       -0.107839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92506826     iterations=     8 aa     0.811947         1.38986         1.83339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21635110     iterations=    14 aa     -2.14792       -0.814885       -0.412443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21382356     iterations=    11 aa     0.829454        0.429740       -0.395776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77451623     iterations=    12 aa      1.30546       -0.314225       -0.988818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02433710     iterations=    16 aa     -1.78188        -1.79688       -0.376290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02152608     iterations=     9 aa    -0.104397         2.39390        -1.38540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30172184     iterations=    14 aa     0.713985E-01     1.10299        -1.57691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03583216     iterations=    12 aa     0.149687       -0.936344E-01    0.381311    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49506346     iterations=    12 aa     0.660313         2.31268        -1.08633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11941959     iterations=    13 aa      1.08985        0.317869E-01     2.12716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30172184     iterations=    12 aa    -0.771011        0.609261        0.184154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77451623     iterations=     8 aa      1.18677       -0.876967        -1.64883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11941959     iterations=    14 aa     -2.54216        0.559633E-01     1.06329    
guidesymopt> BEST orientation guidesym value     -20.49506346     for aa     -1.914072285         1.059997890        0.3773528091     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9233654     RMS=    0.7027484278E-02
guidesymcheck> mean and sd:         0.5323448656        0.5192450688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.7411338726        2.7411338726       -3.5905941976
guidesymcheck> mean and sd:         0.5202179547        0.4836395423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.2797978537        2.7091143761       -3.3057429708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46414 E=    -120.916945884925     steps=   84 RMS= 0.58497E-02 Markov E=    -120.923365351107     t=     2806.2
guidesymopt> initial guidesym value for identity orientation=    -19.77822694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31541259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03544300     iterations=    11 aa      1.22724        0.785505        -2.17772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68325360     iterations=     7 aa      1.34954       -0.299843       -0.714839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31541259     iterations=    14 aa     -1.10956        0.592072E-01    -1.45729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19028628     iterations=    12 aa     -1.29848        -1.80545        0.287901    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53379929     iterations=    17 aa     -1.74881         1.29612        0.220838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70472493     iterations=     6 aa     -2.26025        -1.67861       -0.577359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31541259     iterations=    20 aa    -0.972464       -0.341234       -0.752940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13533886     iterations=    15 aa      1.30519        -1.72291       -0.167737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75106000     iterations=     6 aa      2.10736        -2.24748       -0.205437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00972932     iterations=    13 aa    -0.143046        -3.24535        0.225307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66789211     iterations=     8 aa     0.344772       -0.672518         1.01705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81539722     iterations=    18 aa    -0.201497        -1.60469        0.165913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19028628     iterations=    10 aa     0.962613        0.154250       -0.976132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13533886     iterations=    13 aa      2.07781       -0.726218        0.504179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96715940     iterations=     8 aa     -1.58519         1.62386       -0.993472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86153565     iterations=     9 aa      2.24518       -0.416248        -1.78602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69241544     iterations=     8 aa     -1.15487         2.07892        -1.72743    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75106000     iterations=    11 aa     -1.37416        -2.93551       -0.161321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31541259     iterations=    20 aa    -0.956089       -0.372872       -0.690405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73465371     iterations=     8 aa     0.433378E-02     1.69108         1.21518    
guidesymopt> BEST orientation guidesym value     -20.53379929     for aa     -1.748806523         1.296119034        0.2208381454     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9169459     RMS=    0.5849749467E-02
guidesymcheck> mean and sd:         0.5409051785        0.5613354721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.8231394264        2.8231394264       -3.5896334984
guidesymcheck> mean and sd:         0.5038402166        0.4849781239 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        2.0884408798        3.4716353357       -3.7239637504
      24        2.1837455873        2.4174231089       -3.3014947908
guidesymcheck> suggest replacing atom       24 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46415 E=     -120.3815699232 steps=   46 RMS= 0.56046E-02                               t=     2806.2
guidesymcheck> suggest replacing atom       41 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46416 E=     -120.3291467866 steps=   68 RMS= 0.66650E-02                               t=     2806.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46417 E=    -119.597181269963     steps=   90 RMS= 0.78359E-02 Markov E=    -120.916945884925     t=     2806.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46418 E=    -120.730329826444     steps=   68 RMS= 0.69483E-02 Markov E=    -120.916945884925     t=     2806.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46419 E=    -119.585039784916     steps=   99 RMS= 0.64758E-02 Markov E=    -120.916945884925     t=     2806.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46420 E=    -119.975597452673     steps=  161 RMS= 0.79701E-02 Markov E=    -120.916945884925     t=     2806.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46421 E=    -120.825042209907     steps=   66 RMS= 0.73688E-02 Markov E=    -120.916945884925     t=     2806.6
guidesymopt> initial guidesym value for identity orientation=    -19.89911504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39018031    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62920903     iterations=     9 aa     -2.00668        -1.96949         1.48880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11981812     iterations=    12 aa    -0.113677       -0.227017        -2.61145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34396531     iterations=     7 aa      1.03132       -0.486122        -2.06033    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62920903     iterations=     8 aa     0.133818        -1.02341        -1.10501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11981812     iterations=    10 aa     -2.41137         1.70833        0.299124E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14736138     iterations=     6 aa      1.83446        0.292617        -2.39648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39018031     iterations=    25 aa      1.56906         1.45035        0.142805E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88120267     iterations=     9 aa      1.34185       -0.328932       -0.738692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39018031     iterations=    18 aa      1.93395        0.948965       -0.324601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27529826     iterations=    15 aa      2.31355        0.482824         1.06971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11981812     iterations=     5 aa     0.207606        0.124691E-01     1.56362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34396531     iterations=    18 aa     0.349779E-01     1.04021         1.56364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96460494     iterations=    12 aa     0.973809         2.39882         1.67800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.58839872     iterations=     9 aa     0.193935         2.23863         1.79532    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62920903     iterations=    14 aa     -1.77275        -2.35208         1.53243    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09869363     iterations=     9 aa      1.75036        -1.58910       -0.456164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39018031     iterations=    11 aa     -1.92878         2.00348         1.52739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96460494     iterations=    10 aa    -0.158851        -2.41254        -1.51312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12175153     iterations=    21 aa     0.637083        -1.08464        -1.95231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34396531     iterations=    14 aa     0.165159        0.992979         1.32542    
guidesymopt> BEST orientation guidesym value     -20.62920903     for aa     -1.772752637        -2.352084452         1.532428535     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8250422     RMS=    0.7368779700E-02
guidesymcheck> mean and sd:         0.5330900427        0.5389167287 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.2303021972        2.2303021972       -3.4261832433
       3        2.6661530685        2.6661530685       -3.5664481564
guidesymcheck> suggest replacing atom        3 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46422 E=     -119.8634171163 steps=   44 RMS= 0.77438E-02                               t=     2806.6
guidesymcheck> suggest replacing atom       44 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46423 E=     -119.8035904788 steps=   89 RMS= 0.52267E-02                               t=     2806.7
guidesymcheck> mean and sd:         0.4992082085        0.4751879173 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.9504532626        3.2807021016       -3.4171045363
      24        2.2262313684        2.4915750793       -3.1052200400
guidesymcheck> suggest replacing atom       24 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46424 E=     -120.3811041872 steps=   51 RMS= 0.68540E-02                               t=     2806.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46425 E=     -120.3295343139 steps=   64 RMS= 0.65097E-02                               t=     2806.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46426 E=    -119.476415800633     steps=   99 RMS= 0.61736E-02 Markov E=    -120.825042209907     t=     2806.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46427 E=    -119.912767100794     steps=   72 RMS= 0.55154E-02 Markov E=    -120.825042209907     t=     2806.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46428 E=    -119.983879969075     steps=   80 RMS= 0.72530E-02 Markov E=    -120.825042209907     t=     2806.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46429 E=    -120.916228899497     steps=   76 RMS= 0.62192E-02 Markov E=    -120.825042209907     t=     2806.9
guidesymopt> initial guidesym value for identity orientation=    -19.78814277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17229374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86227749     iterations=    12 aa    -0.553718         2.78261        0.479268    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32640765     iterations=    16 aa    -0.628007       -0.791952        0.278964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17229374     iterations=    19 aa     0.254809E-01     1.09154        -1.48309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52291956     iterations=    11 aa     -2.35070       -0.820973         1.21539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96443644     iterations=    10 aa      1.57772        -1.79950       -0.565436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06717873     iterations=     9 aa    -0.820847        0.527824       -0.253280E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99046091     iterations=    19 aa     0.350843        -1.93423       -0.427673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32640765     iterations=    23 aa     -2.24173         1.80841         1.57027    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32640765     iterations=    14 aa      2.20631        0.278867       -0.713823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.55324351     iterations=     5 aa     0.639128        0.596215         1.97663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74426400     iterations=    11 aa      1.28485         2.75678        0.143370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32640765     iterations=    13 aa      1.19469         1.78373        0.273028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19049524     iterations=    18 aa     0.874334        -2.41058         1.21475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95824874     iterations=    25 aa     0.529757        -1.23107        -2.15607    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19049524     iterations=    17 aa     -1.96892        -1.02405       -0.235114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99046091     iterations=     7 aa     0.745672        -1.79566       -0.145310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04762504     iterations=    13 aa      1.51072        0.672559        -2.03537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00617474     iterations=    13 aa    -0.929484         1.82042        -1.02926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17229374     iterations=    14 aa    -0.881060        0.465343        0.539307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04524792     iterations=    11 aa      2.37920       -0.177972         1.43505    
guidesymopt> BEST orientation guidesym value     -20.52291956     for aa     -2.350703981       -0.8209732607         1.215390545     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9162289     RMS=    0.6219166175E-02
guidesymcheck> mean and sd:         0.5350007136        0.5484482506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.7824297391        2.7824297391       -3.5902692497
guidesymcheck> mean and sd:         0.5084461581        0.4859205795 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        2.0705618776        3.3680157212       -3.7170074079
      24        2.2645389076        2.5166195766       -3.2965144356
guidesymcheck> suggest replacing atom       24 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46430 E=     -120.3815534653 steps=   48 RMS= 0.57602E-02                               t=     2807.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46431 E=     -120.3290131757 steps=   67 RMS= 0.69345E-02                               t=     2807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46432 E=    -120.292093509464     steps=   63 RMS= 0.79344E-02 Markov E=    -120.916228899497     t=     2807.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46433 E=    -121.077534993675     steps=  125 RMS= 0.68200E-02 Markov E=    -120.916228899497     t=     2807.1
guidesymopt> initial guidesym value for identity orientation=    -19.41035772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10968032    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10968032     iterations=     7 aa    -0.305895       -0.998313        0.964519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96262633     iterations=    11 aa     0.157131         2.06348         2.64651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61793510     iterations=    11 aa     0.163938        0.292639         1.33732    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.18810525     iterations=    14 aa    -0.580910        0.788218       -0.277693    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10841163     iterations=     7 aa     0.234834         2.32092       -0.888871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81690507     iterations=     9 aa     -2.62371        0.462017         2.12316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74365594     iterations=    11 aa    -0.434193E-01    0.687525        0.771544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96262633     iterations=     6 aa     0.786492         1.51266         2.12415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96262633     iterations=    15 aa     0.365591         1.91396         2.51504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74365594     iterations=     8 aa    -0.228742        0.683652         1.26915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05824502     iterations=    11 aa      2.38584        0.193556         1.43607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74365594     iterations=    13 aa     -2.14770        -1.38793       -0.545978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.47925444     iterations=     7 aa     0.768122        -2.68490       -0.237391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01997743     iterations=    15 aa      1.04957        -1.48364        0.643943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10841163     iterations=    13 aa     -1.66893         1.40830        0.174841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01997743     iterations=    24 aa      2.02778       -0.533455         1.56144    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.18810525     iterations=    14 aa    -0.671597        0.707902       -0.498224E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85212802     iterations=    13 aa    -0.593132         1.79069       -0.150222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.47925444     iterations=     6 aa     -1.05571        -2.73350       -0.502113    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74365594     iterations=     7 aa    -0.296073E-01    0.686503        0.733211    
guidesymopt> BEST orientation guidesym value     -20.18810525     for aa    -0.6715973032        0.7079017656       -0.4982239948E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0775350     RMS=    0.6820006943E-02
guidesymcheck> mean and sd:         0.5036270068        0.4765174851 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        2.4291626474        2.4291626474       -3.1826484705
       9        2.7573474922        2.7573474922       -3.3589756458
guidesymcheck> suggest replacing atom        9 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46434 E=     -119.9976488462 steps=   76 RMS= 0.58145E-02                               t=     2807.2
guidesymcheck> suggest replacing atom       34 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46435 E=     -120.3789979500 steps=   74 RMS= 0.56103E-02                               t=     2807.2
guidesymcheck> mean and sd:         0.5477933352        0.4992152084 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        2.2382250926        3.1199398498       -3.2741020401
       4        2.4286581300        2.5281392730       -3.7145406586
guidesymcheck> suggest replacing atom        4 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46436 E=     -120.1609610615 steps=   61 RMS= 0.74781E-02                               t=     2807.3
guidesymcheck> suggest replacing atom       24 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46437 E=     -120.4676346389 steps=   69 RMS= 0.66467E-02                               t=     2807.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46438 E=    -120.466714692899     steps=   79 RMS= 0.67210E-02 Markov E=    -121.077534993675     t=     2807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46439 E=    -120.395692392796     steps=   99 RMS= 0.77076E-02 Markov E=    -121.077534993675     t=     2807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46440 E=    -119.021071309200     steps=   78 RMS= 0.66484E-02 Markov E=    -121.077534993675     t=     2807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46441 E=    -119.223764331640     steps=   91 RMS= 0.65323E-02 Markov E=    -121.077534993675     t=     2807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46442 E=    -120.113736179884     steps=   94 RMS= 0.49770E-02 Markov E=    -121.077534993675     t=     2807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46443 E=    -120.443416594639     steps=  108 RMS= 0.61024E-02 Markov E=    -121.077534993675     t=     2807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46444 E=    -120.734037721286     steps=   77 RMS= 0.50969E-02 Markov E=    -121.077534993675     t=     2807.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46445 E=    -120.553613550698     steps=   81 RMS= 0.62180E-02 Markov E=    -121.077534993675     t=     2807.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46446 E=    -120.236543713711     steps=   66 RMS= 0.69012E-02 Markov E=    -121.077534993675     t=     2807.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46447 E=    -120.797365463496     steps=  106 RMS= 0.49730E-02 Markov E=    -121.077534993675     t=     2807.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46448 E=    -120.975992433570     steps=   74 RMS= 0.64470E-02 Markov E=    -121.077534993675     t=     2807.9
guidesymopt> initial guidesym value for identity orientation=    -19.50802007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27494118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.43040831     iterations=    11 aa     -1.20339        0.810985       -0.344173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54795664     iterations=     9 aa    -0.498846        0.149248         1.25782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85047070     iterations=     9 aa      1.29167        0.370665        0.750495    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60784137     iterations=    21 aa     -1.11195       -0.247457         1.80047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85047070     iterations=    10 aa     -1.46371        -1.43173         1.26114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70283592     iterations=    11 aa     0.134297        0.319227E-01     1.73993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89167989     iterations=    12 aa      1.07801         1.10640        -1.52300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75202949     iterations=    15 aa     -1.57905         1.64117        -1.09658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32721862     iterations=    17 aa    -0.493227        -2.27958        0.706243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90895847     iterations=     9 aa    -0.110172         2.08098        -1.95754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20772375     iterations=    11 aa     -1.01691        -1.00617        -2.69531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32721862     iterations=     9 aa     -2.33255       -0.475495E-01   -0.708532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90895847     iterations=     8 aa     0.881661         1.68361         1.87367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27494118     iterations=     9 aa     0.322326E-01    -1.19130         1.51812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74256505     iterations=    14 aa      1.35101       -0.340778        0.430046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66833107     iterations=    11 aa     0.878377         1.27969        0.283294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20772375     iterations=    12 aa    -0.137471        -1.08614        -1.55844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03708791     iterations=    17 aa    -0.546242        0.988004        0.972637E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90895847     iterations=     8 aa    -0.893306         1.56267        -1.35232    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60784137     iterations=    11 aa     -1.10467       -0.674606         2.36915    
guidesymopt> BEST orientation guidesym value     -20.60784137     for aa     -1.104667288       -0.6746058967         2.369146869     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9759924     RMS=    0.6446959932E-02
guidesymcheck> mean and sd:         0.4848581528        0.5336896022 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      41        2.1586670587        2.1586670587       -3.4088945143
       9        2.4748244979        2.4748244979       -3.3036582661
      34        2.5854577458        2.5854577458       -3.2527620903
guidesymcheck> suggest replacing atom       34 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46449 E=     -119.9919326401 steps=   52 RMS= 0.75952E-02                               t=     2807.9
guidesymcheck> suggest replacing atom       41 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46450 E=     -120.6724495818 steps=   75 RMS= 0.75682E-02                               t=     2808.0
guidesymcheck> mean and sd:         0.4662125082        0.5023965071 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        2.2078160314        4.6826405293       -3.5071137531
      24        2.2415284504        2.3969573316       -2.7314514218
       4        2.4661986630        2.5128027116       -3.6989793810
guidesymcheck> suggest replacing atom        4 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46451 E=     -120.4655936171 steps=   65 RMS= 0.63939E-02                               t=     2808.0
guidesymcheck> suggest replacing atom        9 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46452 E=     -120.4694395826 steps=  115 RMS= 0.66228E-02                               t=     2808.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46453 E=    -120.614113857686     steps=  118 RMS= 0.59259E-02 Markov E=    -120.975992433570     t=     2808.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46454 E=    -120.975131093556     steps=   69 RMS= 0.79433E-02 Markov E=    -120.975992433570     t=     2808.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46455 E=    -120.652704475318     steps=  116 RMS= 0.72724E-02 Markov E=    -120.975131093556     t=     2808.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46456 E=    -119.751953558686     steps=   69 RMS= 0.77386E-02 Markov E=    -120.975131093556     t=     2808.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46457 E=    -120.831983322363     steps=  147 RMS= 0.68853E-02 Markov E=    -120.975131093556     t=     2808.4
guidesymopt> initial guidesym value for identity orientation=    -19.87474687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53325734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02126278     iterations=    10 aa    -0.500244        0.182603        0.948982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23898006     iterations=    11 aa     -1.17657       -0.453585        -1.34421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15509374     iterations=    12 aa     -2.15316        0.460242        -1.27846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29866515     iterations=    16 aa      1.99114       -0.615814       -0.764046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22908711     iterations=    19 aa      1.31543        -1.64047        0.509770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44243807     iterations=    16 aa     0.910538        0.145147        -1.59072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15078456     iterations=    11 aa      2.50386        0.815482        -1.01155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20465280     iterations=    12 aa    -0.303624       -0.123978        -1.55274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23898006     iterations=     6 aa    -0.575173         2.02941        0.897350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40435652     iterations=    14 aa    -0.880382        -2.14253         1.40222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22908711     iterations=    18 aa     -2.62738       -0.656084        -1.62130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16406830     iterations=    11 aa     0.504268        -1.32358         2.29959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37501632     iterations=    16 aa    -0.629911        0.735967       -0.117201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90405293     iterations=    10 aa     0.663621        -2.13801        0.536249    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53325734     iterations=    15 aa    -0.371815        0.992015         2.01285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22908711     iterations=     7 aa      1.94279        -1.06888        0.960534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29866515     iterations=     7 aa     -1.12680       -0.209777       -0.216967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00206608     iterations=    14 aa      2.57225         1.94147       -0.663847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90665990     iterations=    10 aa     0.860504        -1.11485       -0.206182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14380363     iterations=    10 aa      1.80571        -1.43074       -0.529993    
guidesymopt> BEST orientation guidesym value     -20.53325734     for aa    -0.3718151215        0.9920150136         2.012850855     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8319833     RMS=    0.6885325231E-02
guidesymcheck> mean and sd:         0.5124548737        0.4000103788 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5141215332        0.4249566438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.2269976747        3.7599006897       -3.2129954699
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46458 E=    -120.454293953132     steps=   83 RMS= 0.57164E-02 Markov E=    -120.831983322363     t=     2808.4
guidesymopt> initial guidesym value for identity orientation=    -19.93294099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54575339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81729558     iterations=     7 aa     -1.46119       -0.153350        -1.11724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44998360     iterations=    12 aa    -0.906057E-01     2.20184         2.59942    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54575339     iterations=    13 aa     0.310102        0.747362        0.419581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48337368     iterations=    12 aa      2.35659        0.972284         1.28070    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54575339     iterations=    22 aa      1.47056        -2.21407         1.05211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48337368     iterations=    11 aa      2.26251       -0.341769        0.793467    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54575339     iterations=     9 aa     0.126991        0.820963        0.871966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49743678     iterations=     7 aa     -1.83419       -0.294222        0.617283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48337368     iterations=     9 aa    -0.366058        0.917501       -0.597029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20358501     iterations=    17 aa    -0.925295       -0.734841        0.675371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47526008     iterations=     8 aa     0.372159        -1.06668        -1.19466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44998360     iterations=    14 aa     0.984557        -1.13274        -1.18870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03086795     iterations=    10 aa    -0.276268        0.141448         1.72049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48337368     iterations=    14 aa     -1.16201       -0.501773         2.29212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14937048     iterations=    11 aa     -1.15123        0.429164        -1.76132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05522798     iterations=     8 aa      1.95420        -1.84698        0.598558E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16694901     iterations=    15 aa    -0.826794       -0.830278       -0.642486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98654785     iterations=    18 aa     -1.41640        -1.08112        -1.14479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16694901     iterations=     8 aa      2.35888       -0.168773        -1.43783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49743678     iterations=     9 aa     0.689460        -1.28647        -1.33695    
guidesymopt> BEST orientation guidesym value     -20.54575339     for aa     0.3101020539        0.7473616967        0.4195807503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4542940     RMS=    0.5716352514E-02
guidesymcheck> mean and sd:         0.4959340041        0.3980343569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4935420597        0.4176028710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1363379546        3.0389772374       -3.6930971676
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46459 E=    -120.201372701383     steps=   74 RMS= 0.71108E-02 Markov E=    -120.454293953132     t=     2808.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46460 E=    -119.450115249894     steps=  119 RMS= 0.66809E-02 Markov E=    -120.454293953132     t=     2808.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46461 E=    -120.694878295516     steps=  135 RMS= 0.66181E-02 Markov E=    -120.454293953132     t=     2808.7
guidesymopt> initial guidesym value for identity orientation=    -19.72065978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68057964    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68057964     iterations=    15 aa     -1.98916        -1.14650       -0.361662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89227033     iterations=    17 aa     -1.64688        -2.23504         1.02014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50272210     iterations=    10 aa     -2.68993        -1.41839        -1.66213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14184075     iterations=    15 aa      2.67794       -0.504330        -1.27130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04740677     iterations=    15 aa      1.18848         1.00710        -1.56188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99116867     iterations=    29 aa     -1.72381        0.842199E-01   -0.678847E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91391161     iterations=     6 aa     -1.13085         1.66153         1.15191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03453778     iterations=    24 aa      1.28462       -0.513684         1.55940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03453778     iterations=    24 aa     0.673769         1.89629       -0.822081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50272210     iterations=     9 aa      2.20092         1.09050         1.33057    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68057964     iterations=    14 aa     -2.16407       -0.846889       -0.514060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29920265     iterations=     8 aa     0.144565        -1.20753        -1.43162    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68057964     iterations=    11 aa      1.03871       -0.666173        -2.62559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84287158     iterations=    13 aa     -2.65807        0.131007       -0.326656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50272210     iterations=    11 aa      2.26653        0.453689         1.08934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29920265     iterations=    10 aa      1.03045       -0.415999        0.469759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90070382     iterations=    10 aa    -0.724991        -1.56829        -1.92298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50272210     iterations=    13 aa     -1.17562       -0.156767         1.59571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50272210     iterations=     7 aa     0.351256E-01     1.17044        -1.51497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81451683     iterations=     8 aa      2.82445       -0.513072       -0.302256    
guidesymopt> BEST orientation guidesym value     -20.68057964     for aa      1.038711775       -0.6661726206        -2.625588330     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6948783     RMS=    0.6618129221E-02
guidesymcheck> mean and sd:         0.4773822497        0.3756088352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9808893159        1.9808893159       -3.6019457566
guidesymcheck> mean and sd:         0.4650974126        0.3458744347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6042077922        3.5850971081       -3.6019457566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46462 E=    -120.702720474373     steps=   89 RMS= 0.45901E-02 Markov E=    -120.694878295516     t=     2808.8
guidesymopt> initial guidesym value for identity orientation=    -19.64813338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69411517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40274400     iterations=    13 aa     -2.04827        0.552229        0.721012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65838410     iterations=    12 aa     -1.13668       -0.305039       -0.660279E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38532288     iterations=    10 aa    -0.869934       -0.591845         2.42837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95986361     iterations=     6 aa     0.448658E-01   -0.166845        -1.09120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38600736     iterations=    19 aa     -1.96656        0.691059        0.431256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53423530     iterations=    11 aa     0.230446         1.18667        -1.75640    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96724391     iterations=     7 aa     -1.43686        -1.13900       -0.450916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79515833     iterations=    11 aa     0.639372        0.690025         2.23750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95986361     iterations=     7 aa     -1.61074        -2.72854        0.254137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92935094     iterations=    11 aa    -0.893242        0.600518         1.26567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38600736     iterations=    18 aa    -0.849128        -1.28169        -2.53566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92935094     iterations=     8 aa     -1.40319       -0.269560         2.61142    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69411517     iterations=    12 aa     0.917501        -1.14206        -3.05451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12564495     iterations=    11 aa    -0.631718E-01     2.28780        0.381897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02428817     iterations=    13 aa    -0.134722        -1.94839        -1.15627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53423530     iterations=     9 aa     0.285910         1.19229        -1.83179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40274400     iterations=    11 aa    -0.334926         2.08769       -0.690573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69929429     iterations=    11 aa     0.543184       -0.400967        0.976786    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69411517     iterations=    14 aa     0.184580E-01    -2.38627        0.785625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85897476     iterations=    10 aa     -1.50921        0.151455       -0.123749    
guidesymopt> BEST orientation guidesym value     -20.69411517     for aa     0.9175007586        -1.142059245        -3.054513440     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7027205     RMS=    0.4590138158E-02
guidesymcheck> mean and sd:         0.5041707709        0.4639756506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.5762094893        2.5762094893       -3.8366042100
guidesymcheck> mean and sd:         0.4836908102        0.4270534506 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.8837992918        3.4675481312       -3.6515297729
      42        2.1661935811        2.4318147639       -3.0648227105
guidesymcheck> suggest replacing atom       42 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46463 E=     -120.3192587857 steps=  149 RMS= 0.73288E-02                               t=     2808.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46464 E=     -119.6874861242 steps=   89 RMS= 0.76458E-02                               t=     2809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46465 E=    -119.712960104515     steps=   73 RMS= 0.76389E-02 Markov E=    -120.702720474373     t=     2809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46466 E=    -119.917417939705     steps=  100 RMS= 0.72824E-02 Markov E=    -120.702720474373     t=     2809.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46467 E=    -120.031790317311     steps=   73 RMS= 0.68275E-02 Markov E=    -120.702720474373     t=     2809.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46468 E=    -119.571009397524     steps=   62 RMS= 0.72064E-02 Markov E=    -120.702720474373     t=     2809.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46469 E=    -120.303644520655     steps=   67 RMS= 0.45327E-02 Markov E=    -120.702720474373     t=     2809.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46470 E=    -120.149101869848     steps=   70 RMS= 0.64869E-02 Markov E=    -120.702720474373     t=     2809.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46471 E=    -119.874279239377     steps=   94 RMS= 0.64130E-02 Markov E=    -120.702720474373     t=     2809.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46472 E=    -120.718193417138     steps=   68 RMS= 0.77049E-02 Markov E=    -120.702720474373     t=     2809.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.64424274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83287978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09515002     iterations=    12 aa    -0.296882        0.700122         1.30178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35279406     iterations=     8 aa    -0.596121       -0.685959        0.174252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96544888     iterations=    15 aa     -2.53725         1.49804        0.297380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38283594     iterations=     6 aa    -0.353276         2.17857       -0.836725    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65865868     iterations=    15 aa      2.08216       -0.587252        0.602841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38283594     iterations=    10 aa     0.431889         2.31725        -1.19209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81908579     iterations=     8 aa     0.283919        0.195368        -1.72432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83473942     iterations=     7 aa    -0.971750       -0.702181         1.13950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38283594     iterations=    12 aa     -2.16812        0.187421        0.727614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90691087     iterations=    12 aa    -0.919380        0.858612E-01    -2.77149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90691087     iterations=    15 aa    -0.535936         2.47977        0.343907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80472090     iterations=    10 aa    -0.120128        0.100389       -0.362828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65865868     iterations=     9 aa     -1.09241        -1.13183         2.75290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80472090     iterations=     9 aa      2.75412        -1.15587        0.271931E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35279406     iterations=    14 aa     0.686144E-01    -1.02428         1.61692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65865868     iterations=    17 aa     -1.11417        0.102490         1.25061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95683987     iterations=     8 aa     -2.14943         1.05357        -1.70146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19208243     iterations=    12 aa      1.29013         1.87387       -0.217339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38283594     iterations=     8 aa     0.974702       -0.431324        0.511591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99895967     iterations=    10 aa     0.953552E-01   -0.138472       -0.520413    
guidesymopt> BEST orientation guidesym value     -20.83287978     for aa     0.6337904465E-01    -2.393957876        0.8308395639     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7181934     RMS=    0.7704882024E-02
guidesymcheck> mean and sd:         0.4580847843        0.4127331633 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.7560125845        1.7560125845       -3.6509588834
      42        2.0690677763        2.0690677763       -3.0254815826
guidesymcheck> suggest replacing atom       42 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46473 E=     -120.3660193140 steps=  152 RMS= 0.73510E-02                               t=     2809.4
guidesymcheck> suggest replacing atom       30 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46474 E=     -119.5882498547 steps=   58 RMS= 0.65644E-02                               t=     2809.5
guidesymcheck> mean and sd:         0.4655399608        0.3907574681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8173980213        2.1037170380       -3.5415495732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46475 E=    -120.068204000343     steps=   96 RMS= 0.57761E-02 Markov E=    -120.718193417138     t=     2809.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46476 E=    -120.093566804501     steps=   76 RMS= 0.70020E-02 Markov E=    -120.718193417138     t=     2809.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46477 E=    -120.733211951073     steps=  145 RMS= 0.75535E-02 Markov E=    -120.718193417138     t=     2809.6
guidesymopt> initial guidesym value for identity orientation=    -19.88729325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65711716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58580463     iterations=    15 aa     0.931726        -2.46952         1.06642    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65711716     iterations=     9 aa      1.37420         1.62560       -0.114724E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73348963     iterations=    21 aa      1.83857         1.23096         2.05884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40927924     iterations=    11 aa      1.15933        -1.88335       -0.643600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49422744     iterations=     8 aa     -2.03984        0.704088        0.451609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13786114     iterations=    11 aa      1.43625        0.590797       -0.344593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51145524     iterations=    11 aa    -0.222568        0.943662        -1.10602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99837655     iterations=    12 aa    -0.422583E-01    -1.95954        0.980665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13786114     iterations=     9 aa     -1.21256         1.96449        -2.24174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23738482     iterations=     7 aa    -0.123220       -0.191450        -1.59086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92944667     iterations=    13 aa     0.285565E-01    0.878337       -0.611845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51145524     iterations=    11 aa    -0.202391        0.952507        -1.14689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08539546     iterations=     7 aa    -0.742602         2.16800        -1.60331    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65711716     iterations=    15 aa     0.839660         1.97690        0.341217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51145524     iterations=    20 aa      2.19996       -0.588180        0.519045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58580463     iterations=    16 aa     0.919576       -0.123724        -1.63440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51145524     iterations=     9 aa      1.53820        -1.60955       -0.727091E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49422744     iterations=    12 aa     -1.28099         1.70689       -0.248101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46802429     iterations=     7 aa     -1.54281        -1.57423       -0.461749E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40927924     iterations=     8 aa    -0.697917        -1.30931         2.70756    
guidesymopt> BEST orientation guidesym value     -20.65711716     for aa    -0.8468434629       -0.5781420776       -0.5102475401     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7332120     RMS=    0.7553469929E-02
guidesymcheck> mean and sd:         0.5214389938        0.4016600466 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5187184000        0.3894502784 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46478 E=    -119.998166011421     steps=   87 RMS= 0.73795E-02 Markov E=    -120.733211951073     t=     2809.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46479 E=    -119.774418453495     steps=  104 RMS= 0.79987E-02 Markov E=    -120.733211951073     t=     2809.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46480 E=    -121.079362705706     steps=   67 RMS= 0.68240E-02 Markov E=    -120.733211951073     t=     2809.8
guidesymopt> initial guidesym value for identity orientation=    -19.85889676    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69707195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37747307     iterations=    14 aa     0.531559       -0.871433       -0.490173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97689307     iterations=     6 aa     -2.36758       -0.163284         1.64646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41659440     iterations=    11 aa    -0.830720        0.496241        0.486519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37747307     iterations=    15 aa     -1.32258         1.67885       -0.175227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93726418     iterations=    11 aa     -1.99226       -0.297794         2.58125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05375245     iterations=    10 aa      1.55692       -0.607406       -0.558656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08254313     iterations=    12 aa     -2.65846         1.35882        0.262356    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69707195     iterations=    18 aa     0.150887         2.29284        0.835593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05375245     iterations=    11 aa     -1.42290        0.560170       -0.593471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91606424     iterations=     8 aa    -0.921131         1.12037        -1.38078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05375245     iterations=     9 aa      1.22808        -1.30694        -1.21201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61576172     iterations=    11 aa     -1.83374         1.51553       -0.719693    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69707195     iterations=    28 aa     -2.17901         1.86994         1.51400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37747307     iterations=     9 aa     -1.36308         1.64413       -0.145928    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79924663     iterations=    24 aa      1.97468         1.10254       -0.141373    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79924663     iterations=    11 aa    -0.206451         2.48261        0.999388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90906960     iterations=     8 aa      1.02950        -1.25552         1.43067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41659440     iterations=    11 aa     -1.08197       -0.953299E-01     1.62719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37747307     iterations=    10 aa     0.645003       -0.779625       -0.228427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41659440     iterations=    14 aa    -0.980769E-01    -2.33397       -0.878153    
guidesymopt> BEST orientation guidesym value     -20.79924663     for aa      1.974680967         1.102537020       -0.1413729670     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0793627     RMS=    0.6823992892E-02
guidesymcheck> mean and sd:         0.4430013408        0.3366718259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5038253813        1.5038253813       -3.5135144174
guidesymcheck> mean and sd:         0.4292747388        0.3273935974 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.4325424542        2.7402496609       -3.3843582577
      49        1.6273978166        3.1312231979       -3.5135144174
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46481 E=     -120.6350866723 steps=   85 RMS= 0.79098E-02                               t=     2809.9
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46482 E=     -120.3724732454 steps=   41 RMS= 0.74894E-02                               t=     2809.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46483 E=    -120.249242276375     steps=   56 RMS= 0.57483E-02 Markov E=    -121.079362705706     t=     2810.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46484 E=    -121.021664235794     steps=  127 RMS= 0.68260E-02 Markov E=    -121.079362705706     t=     2810.0
guidesymopt> initial guidesym value for identity orientation=    -20.16333680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95873008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13523270     iterations=     9 aa    -0.500044         2.33861        -1.71061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82049497     iterations=     9 aa     -1.04845       -0.155869        -1.15085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93321984     iterations=    11 aa     -2.49842         1.00015       -0.289094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94645681     iterations=     9 aa      1.17646         1.14513         1.90608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48391839     iterations=    17 aa      1.13410       -0.251901        -2.11704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25068063     iterations=    15 aa    -0.519235        -1.75341         2.01536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25068063     iterations=     8 aa     0.817301         1.87278         1.63824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61740399     iterations=     9 aa     -1.01697       -0.247247         1.85538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61740399     iterations=    16 aa    -0.591371        0.664345       -0.144513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60208617     iterations=    11 aa     0.671829        0.515225       -0.123619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61740399     iterations=    11 aa     0.935982        0.973175        -2.83642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25068063     iterations=    10 aa     -1.36834       -0.514888        0.602275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60208617     iterations=    13 aa     0.829825        0.260358       -0.780615    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95873008     iterations=    11 aa      1.41767         1.81852        0.264769    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95873008     iterations=    10 aa     0.501086E-01     2.47112        0.875254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22174005     iterations=     9 aa    -0.762930         1.74504        0.191280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66771083     iterations=    11 aa     0.552537       -0.845435       -0.324839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93340746     iterations=     9 aa      1.83048        -2.06888        0.765548    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95873008     iterations=     8 aa      1.88802         1.29946       -0.511929E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95873008     iterations=    16 aa    -0.941064        0.325823        -1.83380    
guidesymopt> BEST orientation guidesym value     -20.95873008     for aa      1.417665144         1.818524674        0.2647694473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0216642     RMS=    0.6826046359E-02
guidesymcheck> mean and sd:         0.4585026972        0.3914604407 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6455369890        1.6455369890       -3.8620878682
      44        2.2700849416        2.2700849416       -3.6354009038
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46485 E=     -120.1460686595 steps=   57 RMS= 0.66862E-02                               t=     2810.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46486 E=     -121.0720471878 steps=   88 RMS= 0.77983E-02                               t=     2810.2
guidesymcheck> mean and sd:         0.4524870140        0.3934738924 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.6502740132        2.4533739679       -3.4472225838
      44        2.2700849416        4.5401698832       -3.6552880541
guidesymcheck> suggest replacing atom       44 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46487 E=     -120.0235228584 steps=   92 RMS= 0.52158E-02                               t=     2810.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46488 E=     -120.2496032776 steps=   74 RMS= 0.65195E-02                               t=     2810.2
guidesymcheck> new minimum improves the energy from     -121.0216642     to     -121.0720472    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46489 E=    -120.824431124496     steps=   80 RMS= 0.72230E-02 Markov E=    -121.072047187750     t=     2810.3
guidesymopt> initial guidesym value for identity orientation=    -19.92658858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82848625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30046797     iterations=    13 aa      1.19866        0.732602         2.46289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05586032     iterations=     8 aa     0.962497        0.177582         2.79336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08697455     iterations=     7 aa     -1.37466        -1.12874         1.32046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30744042     iterations=    15 aa    -0.480462        0.513584        -2.36409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94354258     iterations=    32 aa      1.51693        0.417496        0.176229E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66160121     iterations=     9 aa     -1.10314         2.63633       -0.750023    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82848625     iterations=    13 aa    -0.825789       -0.254277       -0.563071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84126231     iterations=    10 aa     0.391186        -1.52424        -2.80463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00904180     iterations=     8 aa     -1.24244        -1.30339       -0.269388    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82848625     iterations=    15 aa      1.03731        -1.03067         3.16547    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20560262     iterations=    11 aa    -0.681329        0.242762        -2.39388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48818534     iterations=    11 aa      2.20709       -0.467342        0.709715    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82848625     iterations=    14 aa    -0.574790E-01   -0.973414         1.70094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30046797     iterations=    15 aa      1.19024        0.216185         1.84228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30046797     iterations=    11 aa      1.61645         2.03590        -1.43753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99001182     iterations=     8 aa     -1.81872        0.131704         2.31897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30046797     iterations=     9 aa    -0.747337        -1.12564        -2.32487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77066013     iterations=     9 aa     -1.53026         1.90012        -1.01625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08716392     iterations=     7 aa     0.852243E-01    0.160072       -0.458770E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48818534     iterations=    22 aa     -1.01747        0.218260         1.15322    
guidesymopt> BEST orientation guidesym value     -20.82848625     for aa     0.1645063578        -1.037451786         2.093350574     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8244311     RMS=    0.7222990866E-02
guidesymcheck> mean and sd:         0.4841233649        0.4897533286 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        2.2073450926        2.2073450926       -3.6189152618
       9        3.0540658107        3.0540658107       -3.2383546126
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46490 E=     -120.3529647533 steps=   95 RMS= 0.70411E-02                               t=     2810.4
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46491 E=     -119.7146030427 steps=   45 RMS= 0.76379E-02                               t=     2810.4
guidesymcheck> mean and sd:         0.4636320730        0.4015681290 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6826353393        4.7367011500       -3.3602470677
      44        2.4059344988        4.6132795914       -2.1675921544
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46492 E=     -119.4037743356 steps=   64 RMS= 0.71995E-02                               t=     2810.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46493 E=     -121.3948459615 steps=   82 RMS= 0.72298E-02                               t=     2810.5
guidesymcheck> new minimum improves the energy from     -120.8244311     to     -121.3948460    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46494 E=    -120.392299923726     steps=   89 RMS= 0.68520E-02 Markov E=    -121.394845961539     t=     2810.5
guidesymopt> initial guidesym value for identity orientation=    -20.38568261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69894925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31929711     iterations=     8 aa     -1.89345        0.926394         1.77480    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31929711     iterations=    14 aa      1.94745        0.533232        -1.61657    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83182641     iterations=    10 aa     0.801023         2.23511        -1.22106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31929711     iterations=    11 aa      1.91026        0.590525        -1.57622    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99028643     iterations=    17 aa    -0.716678       -0.473835       -0.765137E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30905348     iterations=    13 aa    -0.893552        -1.85785         1.44102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31341167     iterations=     9 aa    -0.304059        -1.79960       -0.409122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25816115     iterations=     7 aa    -0.209791        -1.83307        -2.32090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83182641     iterations=    12 aa     0.733473       -0.755150        0.506911E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33835684     iterations=    13 aa     -1.71141         1.78426        0.439285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65573002     iterations=    14 aa    -0.394163E-01    -1.28949         1.06832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66836758     iterations=     8 aa      2.17112         1.31370         1.43038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45655431     iterations=    18 aa     0.681828E-01    0.532084E-02     1.85485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31341167     iterations=     8 aa      1.83165       -0.907326         1.34757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71501893     iterations=    17 aa     -1.05566         1.12411         2.84632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38977189     iterations=     8 aa      1.30034        -1.30270        0.381607    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83182641     iterations=    10 aa     0.126798        -1.11221        -1.13417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83182641     iterations=    14 aa     -2.26170       -0.974383         1.35067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65573002     iterations=    14 aa    -0.913461       -0.816789       -0.339567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33835684     iterations=     8 aa    -0.631707       -0.603438        -2.05031    
guidesymopt> BEST orientation guidesym value     -20.99028643     for aa    -0.7166781978       -0.4738353001       -0.7651369597E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3948460     RMS=    0.6852044772E-02
guidesymcheck> mean and sd:         0.4647879381        0.3891293461 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.7529343940        1.7529343940       -3.3210104830
      44        1.8450025794        1.8450025794       -3.7175766106
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46495 E=     -120.4595411317 steps=   58 RMS= 0.56102E-02                               t=     2810.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46496 E=     -120.2324053854 steps=   78 RMS= 0.60649E-02                               t=     2810.7
guidesymcheck> mean and sd:         0.4722162212        0.3995283883 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.7133473323        3.1639813110       -3.4024857355
      49        2.1211960691        3.8741304631       -2.9923481151
guidesymcheck> suggest replacing atom       49 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46497 E=     -120.4164861543 steps=   96 RMS= 0.78986E-02                               t=     2810.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46498 E=     -119.5740761427 steps=   56 RMS= 0.41526E-02                               t=     2810.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46499 E=    -119.702031296290     steps=  101 RMS= 0.59425E-02 Markov E=    -121.394845961539     t=     2810.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46500 E=    -120.532359860183     steps=   74 RMS= 0.66876E-02 Markov E=    -121.394845961539     t=     2810.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46501 E=    -119.941775525257     steps=  114 RMS= 0.76541E-02 Markov E=    -121.394845961539     t=     2810.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46502 E=    -121.395590131757     steps=   69 RMS= 0.75059E-02 Markov E=    -121.394845961539     t=     2811.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46503 E=    -121.394900193416     steps=   62 RMS= 0.76578E-02 Markov E=    -121.395590131757     t=     2811.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46504 E=    -119.606871232033     steps=   75 RMS= 0.71248E-02 Markov E=    -121.394900193416     t=     2811.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46505 E=    -121.408577587434     steps=   71 RMS= 0.69652E-02 Markov E=    -121.394900193416     t=     2811.1
guidesymopt> initial guidesym value for identity orientation=    -20.38586887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65335320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33753752     iterations=     6 aa     -1.54761        0.111573E-02    0.215837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48473252     iterations=    14 aa    -0.858622        0.643710       -0.244939E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89650028     iterations=     8 aa      2.39583       -0.445327       -0.817641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33753752     iterations=    10 aa     0.989952        -1.45267        -1.26911    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89650028     iterations=    10 aa      1.87549         1.30551       -0.349475E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33753752     iterations=    15 aa     0.765619         1.88444         1.91852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34109326     iterations=    17 aa     -1.50556       -0.253464        0.220431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54132566     iterations=    15 aa     0.977772        -1.07567        -2.75587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49629311     iterations=    18 aa    -0.988726        0.138584        0.679449    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56495751     iterations=    12 aa    -0.812887        0.302783        0.699844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56495751     iterations=    12 aa    -0.883436       -0.894411         2.77999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01846515     iterations=    13 aa     -1.78331         1.10645       -0.387414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56495751     iterations=     8 aa     0.732606        -2.23669       -0.532555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56495751     iterations=    17 aa    -0.945111       -0.104294         1.56688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49981069     iterations=    12 aa     -3.06743        0.306219        0.815286E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60561354     iterations=    11 aa     0.819487         1.90176        0.506703E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89650028     iterations=    11 aa     0.111663         2.45710        0.868349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60561354     iterations=    12 aa     0.553076        -1.08993         1.63568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34109326     iterations=    14 aa     -1.50848       -0.229820        0.195545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41925554     iterations=     8 aa     0.582625        0.797156        -2.82846    
guidesymopt> BEST orientation guidesym value     -20.89650028     for aa      1.875494779         1.305513849       -0.3494751090E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4085776     RMS=    0.6965211838E-02
guidesymcheck> mean and sd:         0.4449442260        0.3356830519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8270637204        1.8270637204       -3.2945148177
guidesymcheck> mean and sd:         0.4720578869        0.4069453343 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7948754795        2.2439996261       -3.7073560161
      58        2.0022141699        3.0760111038       -3.4405469513
guidesymcheck> suggest replacing atom       58 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46506 E=     -120.2483702289 steps=  137 RMS= 0.67466E-02                               t=     2811.2
guidesymcheck> suggest replacing atom       44 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46507 E=     -119.8823837995 steps=   65 RMS= 0.72207E-02                               t=     2811.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46508 E=    -119.902240639010     steps=  100 RMS= 0.67483E-02 Markov E=    -121.408577587434     t=     2811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46509 E=    -120.297629279250     steps=   87 RMS= 0.75692E-02 Markov E=    -121.408577587434     t=     2811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46510 E=    -120.211854524399     steps=   90 RMS= 0.71425E-02 Markov E=    -121.408577587434     t=     2811.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46511 E=    -121.408319671858     steps=   67 RMS= 0.63302E-02 Markov E=    -121.408577587434     t=     2811.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46512 E=    -118.851537325560     steps=  168 RMS= 0.72156E-02 Markov E=    -121.408319671858     t=     2811.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46513 E=    -120.249919890961     steps=   88 RMS= 0.72006E-02 Markov E=    -121.408319671858     t=     2811.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46514 E=    -119.026305026046     steps=   89 RMS= 0.70338E-02 Markov E=    -121.408319671858     t=     2811.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46515 E=    -119.151881706930     steps=  119 RMS= 0.60200E-02 Markov E=    -121.408319671858     t=     2811.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46516 E=    -120.666572953698     steps=   61 RMS= 0.75779E-02 Markov E=    -121.408319671858     t=     2811.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46517 E=    -121.408604671305     steps=   96 RMS= 0.75948E-02 Markov E=    -121.408319671858     t=     2811.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46518 E=    -120.558266801203     steps=  156 RMS= 0.70946E-02 Markov E=    -121.408604671305     t=     2811.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46519 E=    -119.739275960240     steps=  143 RMS= 0.79376E-02 Markov E=    -121.408604671305     t=     2812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46520 E=    -121.408933190190     steps=   51 RMS= 0.44305E-02 Markov E=    -121.408604671305     t=     2812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46521 E=    -119.611588708831     steps=   96 RMS= 0.71781E-02 Markov E=    -121.408933190190     t=     2812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46522 E=    -120.252173290131     steps=   77 RMS= 0.51901E-02 Markov E=    -121.408933190190     t=     2812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46523 E=    -121.408134797827     steps=   48 RMS= 0.61327E-02 Markov E=    -121.408933190190     t=     2812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46524 E=    -119.028771228426     steps=   92 RMS= 0.76937E-02 Markov E=    -121.408134797827     t=     2812.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46525 E=    -119.905386634649     steps=   84 RMS= 0.47512E-02 Markov E=    -121.408134797827     t=     2812.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46526 E=    -118.782611889835     steps=  112 RMS= 0.72000E-02 Markov E=    -121.408134797827     t=     2812.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46527 E=    -119.225025981975     steps=  118 RMS= 0.73403E-02 Markov E=    -121.408134797827     t=     2812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46528 E=    -121.408688949953     steps=   68 RMS= 0.56030E-02 Markov E=    -121.408134797827     t=     2812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46529 E=    -120.406642546401     steps=   76 RMS= 0.63052E-02 Markov E=    -121.408688949953     t=     2812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46530 E=    -120.705913204884     steps=   61 RMS= 0.52723E-02 Markov E=    -121.408688949953     t=     2812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46531 E=    -119.650724287942     steps=   51 RMS= 0.68076E-02 Markov E=    -121.408688949953     t=     2812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46532 E=    -120.767221660180     steps=   56 RMS= 0.61758E-02 Markov E=    -121.408688949953     t=     2812.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46533 E=    -120.467883487080     steps=   64 RMS= 0.59716E-02 Markov E=    -121.408688949953     t=     2812.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46534 E=    -120.644881652262     steps=   81 RMS= 0.73817E-02 Markov E=    -121.408688949953     t=     2812.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46535 E=    -120.674148575877     steps=   54 RMS= 0.63276E-02 Markov E=    -121.408688949953     t=     2812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46536 E=    -120.578910612573     steps=   91 RMS= 0.79699E-02 Markov E=    -121.408688949953     t=     2812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46537 E=    -119.873399430671     steps=   80 RMS= 0.72214E-02 Markov E=    -121.408688949953     t=     2812.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46538 E=    -121.096649801029     steps=   61 RMS= 0.67461E-02 Markov E=    -121.408688949953     t=     2812.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46539 E=    -120.525903830245     steps=   59 RMS= 0.57419E-02 Markov E=    -121.408688949953     t=     2812.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46540 E=    -119.921168288649     steps=  123 RMS= 0.77882E-02 Markov E=    -121.408688949953     t=     2812.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46541 E=    -118.630421714704     steps=   87 RMS= 0.74372E-02 Markov E=    -121.408688949953     t=     2813.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46542 E=    -119.916322233724     steps=   86 RMS= 0.77477E-02 Markov E=    -121.408688949953     t=     2813.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46543 E=    -120.569085284346     steps=   65 RMS= 0.68336E-02 Markov E=    -121.408688949953     t=     2813.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46544 E=    -121.408407736706     steps=   45 RMS= 0.68326E-02 Markov E=    -121.408688949953     t=     2813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46545 E=    -121.408678894937     steps=   64 RMS= 0.64947E-02 Markov E=    -121.408407736706     t=     2813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46546 E=    -119.558605134156     steps=  140 RMS= 0.62745E-02 Markov E=    -121.408678894937     t=     2813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46547 E=    -120.569210734105     steps=   90 RMS= 0.77863E-02 Markov E=    -121.408678894937     t=     2813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46548 E=    -120.732956355962     steps=   76 RMS= 0.70495E-02 Markov E=    -121.408678894937     t=     2813.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46549 E=    -120.335148901496     steps=   63 RMS= 0.73607E-02 Markov E=    -121.408678894937     t=     2813.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46550 E=    -119.845495078843     steps=   60 RMS= 0.68455E-02 Markov E=    -121.408678894937     t=     2813.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46551 E=    -119.095686032921     steps=  105 RMS= 0.58376E-02 Markov E=    -121.408678894937     t=     2813.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46552 E=    -121.408794251039     steps=   52 RMS= 0.47350E-02 Markov E=    -121.408678894937     t=     2813.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46553 E=    -119.822845306381     steps=   69 RMS= 0.75440E-02 Markov E=    -121.408794251039     t=     2813.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46554 E=    -119.902831332635     steps=   64 RMS= 0.60968E-02 Markov E=    -121.408794251039     t=     2813.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46555 E=    -120.189464817268     steps=  109 RMS= 0.66386E-02 Markov E=    -121.408794251039     t=     2813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46556 E=    -120.789669328185     steps=   65 RMS= 0.63180E-02 Markov E=    -121.408794251039     t=     2813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46557 E=    -120.421424910442     steps=   60 RMS= 0.64696E-02 Markov E=    -121.408794251039     t=     2813.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46558 E=    -120.330946792866     steps=   72 RMS= 0.77389E-02 Markov E=    -121.408794251039     t=     2813.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46559 E=    -121.073903909768     steps=   56 RMS= 0.68240E-02 Markov E=    -121.408794251039     t=     2813.7
guidesymopt> initial guidesym value for identity orientation=    -20.42227973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68028287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46887962     iterations=    16 aa     -1.54816        0.441201         1.83498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28199878     iterations=     7 aa    -0.662882        0.255040       -0.366303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61053034     iterations=     8 aa      1.28934        0.750393        -2.47824    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74160932     iterations=    15 aa      1.22384        -1.73582       -0.165208    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06617302     iterations=    10 aa     0.723107         2.26935        0.633834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61053034     iterations=    10 aa    -0.204816         1.06088       -0.344933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57448270     iterations=    10 aa      1.51535       -0.949413       -0.830425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18844761     iterations=    12 aa     -1.98190         1.69954       -0.232195    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34322699     iterations=     9 aa      2.85216        0.317084       -0.703042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57448270     iterations=     9 aa    -0.970644         1.29504        -1.50397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55297101     iterations=    12 aa     -2.97327        0.753347        0.842162E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94305940     iterations=     9 aa      1.02620        0.158216        -1.00727    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06617302     iterations=    15 aa      1.34110         1.88905        0.330792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28199878     iterations=    16 aa    -0.613637       -0.514472         1.66635    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06617302     iterations=    11 aa    -0.514582       -0.688522        0.558735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55297101     iterations=    10 aa     -2.20770        -2.18507        0.103353    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06617302     iterations=    12 aa      1.56466         1.68861        0.198274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74160932     iterations=    26 aa      1.78107         2.25674         1.59416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57448270     iterations=    17 aa      1.70148       -0.252957       -0.228805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57448270     iterations=     8 aa     -1.27195        0.778366       -0.909286    
guidesymopt> BEST orientation guidesym value     -21.06617302     for aa    -0.5145819748       -0.6885221534        0.5587351098     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0739039     RMS=    0.6823958966E-02
guidesymcheck> mean and sd:         0.4601756078        0.3866128520 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6443780813        1.6443780813       -3.3557844318
      44        1.8729929791        1.8729929791       -3.5890884018
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46560 E=     -120.0411907255 steps=   44 RMS= 0.76748E-02                               t=     2813.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46561 E=     -120.5272336595 steps=  107 RMS= 0.77398E-02                               t=     2813.9
guidesymcheck> mean and sd:         0.4622099581        0.3946673266 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.7593084808        3.2911985896       -3.8391466235
      49        2.0341746514        3.6785527327       -2.7928744356
guidesymcheck> suggest replacing atom       49 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46562 E=     -120.1813533909 steps=   49 RMS= 0.79462E-02                               t=     2813.9
guidesymcheck> suggest replacing atom       41 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46563 E=     -119.7917436494 steps=   67 RMS= 0.72180E-02                               t=     2813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46564 E=    -119.788637462992     steps=   56 RMS= 0.66593E-02 Markov E=    -121.073903909768     t=     2813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46565 E=    -120.944988151387     steps=   71 RMS= 0.64305E-02 Markov E=    -121.073903909768     t=     2814.0
guidesymopt> initial guidesym value for identity orientation=    -20.24436600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00763260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45273516     iterations=    10 aa    -0.597190        0.144656        -2.94761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79991046     iterations=    17 aa      1.09421         1.14833         2.69147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45273516     iterations=     6 aa    -0.318278       -0.288738        -1.04387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51804282     iterations=    10 aa     0.444012        0.844614         1.19437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67740290     iterations=    11 aa      1.02931        0.945920        -2.89335    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79991046     iterations=    15 aa    -0.812961         1.95620       -0.515661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36110903     iterations=     8 aa      2.52061        -1.90766        0.201792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67740290     iterations=    12 aa    -0.732979        0.527983        0.304578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65432412     iterations=    17 aa     0.693455        -2.30638       -0.553526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26021394     iterations=     7 aa     -1.88714        0.788841         1.84073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67622716     iterations=     7 aa      1.68762       -0.467682       -0.418139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45273516     iterations=    14 aa     -1.15334         2.56181        0.388550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77127177     iterations=    15 aa     -2.32086        0.604249        -1.03213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81618191     iterations=    11 aa     -3.08107        0.964280         1.66260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36110903     iterations=    17 aa      2.51128        -1.91894        0.201942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17812976     iterations=     8 aa      2.33967        -1.61451       -0.337190    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00763260     iterations=     8 aa     0.248888        -1.06338         2.19078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81618191     iterations=    10 aa     -1.20557        0.248444        -1.73182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77127177     iterations=    11 aa     0.593039        0.765688        0.364678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77127177     iterations=    11 aa     -2.29704        0.839128        -1.11670    
guidesymopt> BEST orientation guidesym value     -21.00763260     for aa    -0.9388187634        0.4456060724        -1.957865691     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9449882     RMS=    0.6430453477E-02
guidesymcheck> mean and sd:         0.4745886036        0.3897619116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7311420247        1.7311420247       -3.5511267060
guidesymcheck> mean and sd:         0.4661755073        0.4357603098 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8015230049        3.3734486320       -3.0798837736
      44        2.3075774071        4.0387194318       -3.5511267060
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46566 E=     -119.8395063572 steps=   66 RMS= 0.52369E-02                               t=     2814.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46567 E=     -120.6719843304 steps=   80 RMS= 0.73011E-02                               t=     2814.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46568 E=    -119.763845818334     steps=  154 RMS= 0.64340E-02 Markov E=    -120.944988151387     t=     2814.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46569 E=    -118.652464768525     steps=   92 RMS= 0.60992E-02 Markov E=    -120.944988151387     t=     2814.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46570 E=    -119.923369222258     steps=   72 RMS= 0.79048E-02 Markov E=    -120.944988151387     t=     2814.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46571 E=    -120.944511822532     steps=   66 RMS= 0.74069E-02 Markov E=    -120.944988151387     t=     2814.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46572 E=    -119.883424575602     steps=   98 RMS= 0.62327E-02 Markov E=    -120.944511822532     t=     2814.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46573 E=    -120.199446568934     steps=   85 RMS= 0.57605E-02 Markov E=    -120.944511822532     t=     2814.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46574 E=    -120.027034125231     steps=  161 RMS= 0.73544E-02 Markov E=    -120.944511822532     t=     2814.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46575 E=    -119.893295620972     steps=   72 RMS= 0.76151E-02 Markov E=    -120.944511822532     t=     2814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46576 E=    -118.811296133374     steps=  173 RMS= 0.75888E-02 Markov E=    -120.944511822532     t=     2814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46577 E=    -118.509223163637     steps=   66 RMS= 0.68649E-02 Markov E=    -120.944511822532     t=     2814.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46578 E=    -120.015835847778     steps=  110 RMS= 0.74134E-02 Markov E=    -120.944511822532     t=     2814.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46579 E=    -119.621536170799     steps=  137 RMS= 0.75583E-02 Markov E=    -120.944511822532     t=     2814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46580 E=    -120.800200754104     steps=   83 RMS= 0.73412E-02 Markov E=    -120.944511822532     t=     2814.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46581 E=    -119.441618101398     steps=  124 RMS= 0.66202E-02 Markov E=    -120.944511822532     t=     2814.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46582 E=    -119.618132943265     steps=  130 RMS= 0.66285E-02 Markov E=    -120.944511822532     t=     2815.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46583 E=    -120.394770054631     steps=   85 RMS= 0.69948E-02 Markov E=    -120.944511822532     t=     2815.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46584 E=    -119.837133314690     steps=   68 RMS= 0.79520E-02 Markov E=    -120.944511822532     t=     2815.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46585 E=    -120.945483794609     steps=   81 RMS= 0.55912E-02 Markov E=    -120.944511822532     t=     2815.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46586 E=    -120.332540812070     steps=   49 RMS= 0.57439E-02 Markov E=    -120.945483794609     t=     2815.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46587 E=    -119.572636489233     steps=  133 RMS= 0.58525E-02 Markov E=    -120.945483794609     t=     2815.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46588 E=    -119.752622194583     steps=   98 RMS= 0.64824E-02 Markov E=    -120.945483794609     t=     2815.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46589 E=    -120.562081683969     steps=   73 RMS= 0.67063E-02 Markov E=    -120.945483794609     t=     2815.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46590 E=    -121.294399148438     steps=  102 RMS= 0.53954E-02 Markov E=    -120.945483794609     t=     2815.4
guidesymopt> initial guidesym value for identity orientation=    -20.20381988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96325708    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69839720     iterations=    12 aa     0.230296        0.912347         1.16000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85077011     iterations=     9 aa     0.998682       -0.459143        0.613843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35961304     iterations=     7 aa     -1.80879        0.160731         2.20820    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03766353     iterations=     7 aa     0.170638       -0.407141        -2.12633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55355926     iterations=    13 aa    -0.536142        0.691729       -0.284888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85077011     iterations=    14 aa     0.744452       -0.782330       -0.685535E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69839720     iterations=    13 aa     0.415577        0.805630        0.735500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69839720     iterations=    16 aa     0.992712       -0.272417        -1.79096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12719049     iterations=    13 aa      1.67369       -0.910639        -1.19534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47575924     iterations=    12 aa      1.56984         1.77056         1.61945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85077011     iterations=    12 aa     -1.52826         1.38459        0.445260E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55798587     iterations=    11 aa     0.131137        0.944943        -1.86791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35961304     iterations=     8 aa     0.508139         1.30809       -0.776585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09675954     iterations=    14 aa      2.34166         1.49178       -0.975515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69839720     iterations=    12 aa     0.679378        0.566303       -0.100207E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69839720     iterations=    25 aa     0.248390        -2.45915        0.966197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35961304     iterations=     8 aa     -1.08327        0.995879         1.21861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35961304     iterations=    11 aa      1.66940        0.586088        -2.12283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97480031     iterations=    11 aa     -2.29623        -1.51869        0.624409    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96325708     iterations=     8 aa    -0.928322        0.604976E-01    -1.27910    
guidesymopt> BEST orientation guidesym value     -20.96325708     for aa    -0.9374669562        0.4472857077        -1.974364498     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2943991     RMS=    0.5395386573E-02
guidesymcheck> mean and sd:         0.4821292498        0.4051167488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7907553108        1.7907553108       -3.6919804170
guidesymcheck> mean and sd:         0.4832799469        0.4635214142 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.8980482648        3.4566113144       -3.0824037825
      44        2.5939329421        4.3846882529       -3.6919804170
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46591 E=     -119.3287101139 steps=   59 RMS= 0.73965E-02                               t=     2815.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46592 E=     -121.4087340327 steps=   49 RMS= 0.59421E-02                               t=     2815.5
guidesymcheck> new minimum improves the energy from     -121.2943991     to     -121.4087340    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46593 E=    -121.407886425146     steps=   60 RMS= 0.69948E-02 Markov E=    -121.408734032713     t=     2815.6
guidesymopt> initial guidesym value for identity orientation=    -20.28381931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38494201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37988739     iterations=    11 aa     0.282618         2.26447         1.92850    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49396558     iterations=    11 aa      1.01616        -1.71245       -0.513955E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81568156     iterations=    10 aa     -2.15765        -1.27875         1.40081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60668512     iterations=    12 aa      1.87332        0.627727       -0.794761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18514072     iterations=     8 aa    -0.450296        0.703249        -1.63275    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81568156     iterations=    12 aa    -0.477961        -1.22090        -2.09046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40096266     iterations=     9 aa      1.97114       -0.964841       -0.116819E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01348216     iterations=     6 aa      2.27312         1.62471        0.285659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73070718     iterations=    15 aa     0.926586        0.216566       -0.912256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73070718     iterations=    17 aa     0.420457        0.837760        0.712394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18514072     iterations=     8 aa    -0.730324       -0.217770        0.821234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30422353     iterations=    10 aa     -1.40316        0.691807         1.58863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46952390     iterations=     8 aa      1.03384        0.864409        -2.16709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37988739     iterations=     9 aa    -0.315964         1.85436        -2.17681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73070718     iterations=    17 aa    -0.606019        -2.22112        0.624410    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81568156     iterations=     9 aa    -0.815183        -1.19439        -2.46053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02605588     iterations=    10 aa     -2.77674       -0.354017        0.128666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73070718     iterations=    10 aa     0.491496        0.787278        0.540272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38472205     iterations=    12 aa      1.99667        -1.89498         1.94341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38494201     iterations=    13 aa     0.120495        0.947377E-01     3.06959    
guidesymopt> BEST orientation guidesym value     -20.81568156     for aa     -2.157653042        -1.278754080         1.400808344     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4078864     RMS=    0.6994816357E-02
guidesymcheck> mean and sd:         0.5309385385        0.4441061448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3556726554        2.3556726554       -3.4413141950
guidesymcheck> mean and sd:         0.4642109080        0.3327524978 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46594 E=    -119.882048940876     steps=  132 RMS= 0.66478E-02 Markov E=    -121.407886425146     t=     2815.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46595 E=    -119.409622769747     steps=  118 RMS= 0.60092E-02 Markov E=    -121.407886425146     t=     2815.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46596 E=    -120.604530643913     steps=   65 RMS= 0.53165E-02 Markov E=    -121.407886425146     t=     2815.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46597 E=    -121.408389436934     steps=   72 RMS= 0.71432E-02 Markov E=    -121.407886425146     t=     2815.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46598 E=    -120.758190460861     steps=   81 RMS= 0.70580E-02 Markov E=    -121.408389436934     t=     2815.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46599 E=    -121.395664225132     steps=   62 RMS= 0.75916E-02 Markov E=    -121.408389436934     t=     2815.9
guidesymopt> initial guidesym value for identity orientation=    -20.36386866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46524960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74381299     iterations=     9 aa    -0.167604        -1.27244        0.902869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46524960     iterations=    14 aa      2.43601         1.97221       -0.121246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54357029     iterations=     9 aa      1.98941        0.178920        0.750640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62776907     iterations=     8 aa     0.468982        0.546353        0.173155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32713166     iterations=    15 aa     0.585804        0.697524        0.782763    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74381299     iterations=     8 aa      1.93442        0.538306       -0.857016    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76792705     iterations=     9 aa     -1.24843        0.146810        -1.55649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34037029     iterations=    11 aa     0.348595        -2.20868        -1.87899    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95250558     iterations=    13 aa     -2.25959       -0.880175         1.29591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74381299     iterations=    16 aa      2.02100        0.323031       -0.998271    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95250558     iterations=    12 aa     0.909267         1.66924         3.12969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20911761     iterations=    10 aa     0.643254        -1.56326        -2.00584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31312463     iterations=    11 aa    -0.421725        -1.93815        0.942692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60875869     iterations=    12 aa     0.840187        -1.99414       -0.665287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62776907     iterations=    14 aa    -0.777817        0.791001         2.95132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29222844     iterations=     9 aa     -1.78569       -0.269079        -1.95761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60875869     iterations=    14 aa    -0.734051        0.759242       -0.343519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60875869     iterations=    10 aa      2.10291         1.12892         1.23574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54357029     iterations=    20 aa     -1.11037        0.505803        0.886395E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41282986     iterations=    11 aa     -2.15745         2.01308        0.557881    
guidesymopt> BEST orientation guidesym value     -20.95250558     for aa     0.9092670668         1.669240113         3.129685580     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3956642     RMS=    0.7591550218E-02
guidesymcheck> mean and sd:         0.4476978527        0.3016458267 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4745339422        0.3518987403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.5516670639        2.4878601346       -4.0784038919
      36        1.6028917070        2.0984221873       -3.1223694713
guidesymcheck> suggest replacing atom       36 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46600 E=     -120.1337765274 steps=   54 RMS= 0.74233E-02                               t=     2816.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46601 E=     -121.4089580988 steps=   55 RMS= 0.43805E-02                               t=     2816.0
guidesymcheck> new minimum improves the energy from     -121.3956642     to     -121.4089581    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46602 E=    -119.740143077761     steps=   73 RMS= 0.58665E-02 Markov E=    -121.408958098804     t=     2816.0
guidesymopt> initial guidesym value for identity orientation=    -20.33006817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49598179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24091754     iterations=    13 aa      1.04369         1.37221       -0.783657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58176353     iterations=    34 aa    -0.870549       -0.959833E-01     1.50106    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70030809     iterations=    16 aa      1.70963         1.10920       -0.245590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19555712     iterations=    12 aa     0.356628         2.43758        -1.94232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41487204     iterations=     8 aa    -0.539389        0.427022E-01    -2.48977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62559588     iterations=    14 aa     -1.56827        -1.57291        0.544526E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58176353     iterations=    17 aa      1.94545        -1.32389        0.869622E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03795248     iterations=    13 aa     0.458782       -0.978828       -0.638305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24091754     iterations=    12 aa    -0.265347        -1.45543       -0.840296E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58176353     iterations=    11 aa    -0.870243       -0.939372E-01     1.49679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31573815     iterations=    20 aa      1.09674         1.11188        -2.33114    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03795248     iterations=     9 aa     0.488959       -0.959972       -0.579246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34584075     iterations=    13 aa    -0.109112        -1.78400       -0.331442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36297863     iterations=    11 aa     -1.36852        0.243770       -0.241574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67247345     iterations=     8 aa      2.12997       -0.127399        -1.26543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34584075     iterations=    12 aa     0.728692         1.27012        -1.14483    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03795248     iterations=     9 aa     0.670343         2.26571        -1.22114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49598179     iterations=    20 aa     0.119076E-01   -0.114874        -1.19064    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76074586     iterations=     6 aa     0.568334        -1.05332         2.62462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50123793     iterations=     9 aa     0.467560        -2.17909       -0.893807    
guidesymopt> BEST orientation guidesym value     -21.03795248     for aa     0.4889592773       -0.9599721517       -0.5792457803     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4089581     RMS=    0.5866534901E-02
guidesymcheck> mean and sd:         0.4281068540        0.2941377782 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4579429610        0.3497590180 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7940360867        2.2516492933       -3.1127586963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46603 E=    -119.839997305121     steps=   72 RMS= 0.68077E-02 Markov E=    -121.408958098804     t=     2816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46604 E=    -119.884857324690     steps=  155 RMS= 0.60261E-02 Markov E=    -121.408958098804     t=     2816.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46605 E=    -119.386710511423     steps=  135 RMS= 0.55271E-02 Markov E=    -121.408958098804     t=     2816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46606 E=    -119.838082190553     steps=   60 RMS= 0.59141E-02 Markov E=    -121.408958098804     t=     2816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46607 E=    -121.395394666122     steps=   63 RMS= 0.76310E-02 Markov E=    -121.408958098804     t=     2816.4
guidesymopt> initial guidesym value for identity orientation=    -20.34514529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87496168    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87496168     iterations=    17 aa     0.434382       -0.976503       -0.683227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47464263     iterations=    18 aa     -3.07431       -0.129213        0.113844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15529656     iterations=    15 aa     0.594706       -0.284430         1.65810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66038462     iterations=    21 aa     0.655655         1.78826        0.413818    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05126237     iterations=     7 aa     0.574035       -0.994518        0.561941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05868027     iterations=    10 aa     -1.71749       -0.178519E-01   -0.328423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44369080     iterations=    14 aa     -2.21275       -0.819381       -0.704488    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94102170     iterations=    10 aa    -0.878717E-01   -0.946606         1.58650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87496168     iterations=    18 aa     -2.04037        -1.65593         1.50435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42166693     iterations=     8 aa      1.72631        0.143364        0.132151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26585084     iterations=    12 aa    -0.442134         1.69858        0.665625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75256150     iterations=    12 aa     -2.27569         1.13748        -1.17289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87496168     iterations=    11 aa      1.60459         2.07766        -1.50226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23983432     iterations=     9 aa     0.511634        -1.47565        -1.73254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66038462     iterations=    14 aa     -1.48051        0.238514        -1.81358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43292527     iterations=    13 aa     0.528173E-01    -2.13272         1.26286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03510111     iterations=     6 aa    -0.103390       -0.508032         2.61118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75256150     iterations=     8 aa     0.680710        0.625778        0.469831E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87496168     iterations=    14 aa      2.55505         1.51474        -1.65374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41614229     iterations=    16 aa     0.417396        -2.58954         1.21627    
guidesymopt> BEST orientation guidesym value     -20.94102170     for aa    -0.8787171737E-01   -0.9466058515         1.586499682     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3953947     RMS=    0.7630978599E-02
guidesymcheck> mean and sd:         0.4690652651        0.3993757245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.9518066932        1.9518066932       -3.7144751929
guidesymcheck> mean and sd:         0.4641939894        0.4026471513 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.8277824354        3.4312067210       -3.3190090612
      41        2.1022773995        3.7015016705       -4.0758090069
guidesymcheck> suggest replacing atom       41 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46608 E=     -119.3201641395 steps=   58 RMS= 0.65588E-02                               t=     2816.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46609 E=     -120.3141874525 steps=  121 RMS= 0.74508E-02                               t=     2816.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46610 E=    -119.747425804474     steps=  102 RMS= 0.77665E-02 Markov E=    -121.395394666122     t=     2816.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46611 E=    -121.408641253280     steps=   50 RMS= 0.57268E-02 Markov E=    -121.395394666122     t=     2816.6
guidesymopt> initial guidesym value for identity orientation=    -20.30423788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41941389    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73133992     iterations=    11 aa     -2.31966        0.926299        -1.10847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17630214     iterations=     7 aa    -0.435868       -0.853455         2.33876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31213176     iterations=    10 aa     0.652115        -1.67233        0.307906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50667164     iterations=     7 aa     0.330751        -2.43141       -0.696182    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48681449     iterations=    10 aa     0.174236        -2.26848        -1.02181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40485226     iterations=     9 aa     0.827485        0.943492        0.399471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22986114     iterations=    13 aa      1.34077       -0.116954        0.206909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05603017     iterations=    13 aa     0.271428       -0.538601        -1.45692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41941389     iterations=    14 aa    -0.138397E-01   -0.111087        -1.69423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22986114     iterations=     7 aa     -1.70601        0.579758       -0.168715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23270739     iterations=    10 aa      1.47021       -0.982641         1.75374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22986114     iterations=    18 aa    -0.314325        -1.88642        -2.40428    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73133992     iterations=    18 aa      2.91028        -1.32487         1.45176    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84601246     iterations=     9 aa      1.02172         1.35715         2.90155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40960555     iterations=     9 aa      2.08543       -0.677282        0.152183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50667164     iterations=     9 aa    -0.553710        0.584572       -0.204058    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84601246     iterations=     8 aa     -2.11371        0.455736        0.667653    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84601246     iterations=    13 aa     -2.25830       -0.223234         1.00852    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84601246     iterations=    10 aa    -0.311485        -1.21306        -1.86989    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84601246     iterations=     7 aa     0.232092        -1.08551        -1.05901    
guidesymopt> BEST orientation guidesym value     -20.84601246     for aa      1.021724005         1.357148220         2.901552755     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4086413     RMS=    0.5726804567E-02
guidesymcheck> mean and sd:         0.4632257385        0.3314961570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5249004931        0.4414384183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3762168506        3.7962221408       -3.4399746314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46612 E=    -119.727466081630     steps=   99 RMS= 0.68186E-02 Markov E=    -121.408641253280     t=     2816.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46613 E=    -120.644903712779     steps=   80 RMS= 0.56537E-02 Markov E=    -121.408641253280     t=     2816.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46614 E=    -121.408816790741     steps=   71 RMS= 0.56577E-02 Markov E=    -121.408641253280     t=     2816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46615 E=    -120.041277536833     steps=   66 RMS= 0.62700E-02 Markov E=    -121.408816790741     t=     2816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46616 E=    -120.386914145936     steps=   75 RMS= 0.67709E-02 Markov E=    -121.408816790741     t=     2816.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46617 E=    -121.393514175600     steps=   73 RMS= 0.64963E-02 Markov E=    -121.408816790741     t=     2816.9
guidesymopt> initial guidesym value for identity orientation=    -20.38644374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48438067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97787773     iterations=     9 aa      1.40094         1.83659       -0.759060    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61498679     iterations=    11 aa      1.94605       -0.791202        0.276362    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96100262     iterations=    12 aa      1.19090        0.818953         2.47002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61498679     iterations=    21 aa     -1.14273       -0.457511         1.77714    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62367672     iterations=    11 aa      1.35468       -0.776385         2.60455    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96100262     iterations=     8 aa     0.116216        -1.11495        -1.19053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62583630     iterations=    19 aa     0.750821        -2.20393       -0.863108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34155280     iterations=     9 aa      1.75540       -0.913396         1.28993    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96100262     iterations=     9 aa     0.253316        -1.06443       -0.958597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35406957     iterations=     9 aa     -1.42209       -0.102105        0.129241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30582537     iterations=     8 aa    -0.992160         1.52552         1.07889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80339406     iterations=    22 aa      2.16679        -1.51729        -1.14167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80339406     iterations=    16 aa      1.66099        -2.35223        -1.30853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62583630     iterations=     9 aa    -0.889564        0.359195        0.119304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62367672     iterations=    13 aa     0.383422        -1.12420         1.40728    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96100262     iterations=     7 aa    -0.625111         2.05166       -0.559166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38148400     iterations=    14 aa     -3.12614        0.544693        0.629854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76107840     iterations=     9 aa    -0.837155       -0.736879       -0.755124E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76107840     iterations=     7 aa     -1.10511       -0.331426       -0.842444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80339406     iterations=     9 aa    -0.268534       -0.868821         1.17926    
guidesymopt> BEST orientation guidesym value     -20.96100262     for aa     0.2533161006        -1.064426209       -0.9585969718     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3935142     RMS=    0.6496286071E-02
guidesymcheck> mean and sd:         0.4523911998        0.2993062310 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4754596166        0.3518528662 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.5495052928        2.0569901700       -3.1316190481
      41        1.6546274675        2.5951041059       -4.0746787241
guidesymcheck> suggest replacing atom       41 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46618 E=     -121.4085301977 steps=   57 RMS= 0.62082E-02                               t=     2817.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46619 E=     -120.1342989458 steps=   53 RMS= 0.78050E-02                               t=     2817.0
guidesymcheck> new minimum improves the energy from     -121.3935142     to     -121.4085302    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46620 E=    -121.395726774579     steps=   55 RMS= 0.74075E-02 Markov E=    -121.408530197709     t=     2817.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46621 E=    -119.753414664353     steps=   78 RMS= 0.58489E-02 Markov E=    -121.395726774579     t=     2817.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46622 E=    -120.534177939434     steps=  139 RMS= 0.79752E-02 Markov E=    -121.395726774579     t=     2817.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46623 E=    -119.395934401756     steps=  100 RMS= 0.56679E-02 Markov E=    -121.395726774579     t=     2817.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46624 E=    -121.408047089233     steps=   58 RMS= 0.78429E-02 Markov E=    -121.395726774579     t=     2817.2
guidesymopt> initial guidesym value for identity orientation=    -20.34963836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67451988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05039943     iterations=    10 aa     0.430041       -0.105422       -0.530803E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09719026     iterations=    15 aa    -0.792803         1.67278        0.288080    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95891904     iterations=     8 aa    -0.796446E-01     2.49508        0.953022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79604318     iterations=     8 aa    -0.475072         2.08644       -0.625852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67210153     iterations=    23 aa      2.01974       -0.712430        0.550365    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95891904     iterations=     7 aa      2.13957        -1.53800        -1.14781    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95891904     iterations=    14 aa      2.00393        -1.81746        -1.21580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40986998     iterations=    20 aa      2.24544         2.19024       -0.897331E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36659278     iterations=    10 aa      2.07341       -0.829656        0.973252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30108000     iterations=     8 aa     0.503363         1.28393       -0.762481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29365942     iterations=    12 aa     -2.38186        0.995537        0.766749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26931438     iterations=     9 aa     0.566401         1.61114       -0.267958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55674543     iterations=    11 aa    -0.924752       -0.634431       -0.879554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55674543     iterations=    13 aa     -1.12538       -0.372643        -1.37758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79604318     iterations=    10 aa    -0.429468        -1.20827        -1.92586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26178202     iterations=     6 aa      1.03524         1.03372         1.20071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43107283     iterations=    15 aa     0.222987        -2.16307        -2.08962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79604318     iterations=    13 aa      1.22081        0.839698         2.49121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40986998     iterations=    13 aa     0.696054E-01    0.251554E-01     2.41313    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95891904     iterations=     9 aa      2.36462       -0.699357       -0.894986    
guidesymopt> BEST orientation guidesym value     -20.95891904     for aa      2.139568109        -1.537997686        -1.147812743     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4080471     RMS=    0.7842943515E-02
guidesymcheck> mean and sd:         0.4692666300        0.3957573985 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.6919102617        1.6919102617       -4.0706043790
       9        2.0827227610        2.0827227610       -3.2941373690
guidesymcheck> suggest replacing atom        9 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46625 E=     -120.3174383303 steps=   83 RMS= 0.60235E-02                               t=     2817.3
guidesymcheck> suggest replacing atom       41 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46626 E=     -119.5738800216 steps=   56 RMS= 0.47384E-02                               t=     2817.3
guidesymcheck> mean and sd:         0.4615881026        0.3867128831 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7886988745        2.3277836930       -2.7315791633
       9        1.7977604634        3.8804832244       -3.2822626334
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46627 E=     -120.2319191577 steps=   80 RMS= 0.75040E-02                               t=     2817.4
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46628 E=     -120.4592187172 steps=   53 RMS= 0.76882E-02                               t=     2817.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46629 E=    -120.560613722343     steps=   83 RMS= 0.76522E-02 Markov E=    -121.408047089233     t=     2817.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46630 E=    -121.408709397339     steps=   67 RMS= 0.58426E-02 Markov E=    -121.408047089233     t=     2817.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46631 E=    -121.408249606342     steps=   49 RMS= 0.66850E-02 Markov E=    -121.408709397339     t=     2817.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46632 E=    -120.096056086655     steps=   80 RMS= 0.65891E-02 Markov E=    -121.408249606342     t=     2817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46633 E=    -119.362212414231     steps=   65 RMS= 0.67192E-02 Markov E=    -121.408249606342     t=     2817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46634 E=    -120.944958417813     steps=  154 RMS= 0.76613E-02 Markov E=    -121.408249606342     t=     2817.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46635 E=    -120.697276140086     steps=   84 RMS= 0.66189E-02 Markov E=    -121.408249606342     t=     2817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46636 E=    -119.299510790811     steps=  210 RMS= 0.57928E-02 Markov E=    -121.408249606342     t=     2817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46637 E=    -120.618436975084     steps=   63 RMS= 0.65361E-02 Markov E=    -121.408249606342     t=     2817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46638 E=    -120.158661876170     steps=   94 RMS= 0.62706E-02 Markov E=    -121.408249606342     t=     2818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46639 E=    -120.209259535375     steps=   67 RMS= 0.65204E-02 Markov E=    -121.408249606342     t=     2818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46640 E=    -121.049235037808     steps=   59 RMS= 0.73246E-02 Markov E=    -121.408249606342     t=     2818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46641 E=    -121.408228722269     steps=   42 RMS= 0.73609E-02 Markov E=    -121.408249606342     t=     2818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46642 E=    -120.977173620376     steps=   59 RMS= 0.57664E-02 Markov E=    -121.408228722269     t=     2818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46643 E=    -119.584991416288     steps=   79 RMS= 0.66119E-02 Markov E=    -121.408228722269     t=     2818.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46644 E=    -120.701053006439     steps=   66 RMS= 0.70265E-02 Markov E=    -121.408228722269     t=     2818.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46645 E=    -119.712795854672     steps=  107 RMS= 0.78088E-02 Markov E=    -121.408228722269     t=     2818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46646 E=    -121.408659654899     steps=   78 RMS= 0.57143E-02 Markov E=    -121.408228722269     t=     2818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46647 E=    -120.042383154790     steps=  109 RMS= 0.50958E-02 Markov E=    -121.408659654899     t=     2818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46648 E=    -121.408576497621     steps=   52 RMS= 0.62198E-02 Markov E=    -121.408659654899     t=     2818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46649 E=    -120.538275068243     steps=   85 RMS= 0.78524E-02 Markov E=    -121.408576497621     t=     2818.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46650 E=    -120.473425158228     steps=   64 RMS= 0.71304E-02 Markov E=    -121.408576497621     t=     2818.5
guidesymopt> initial guidesym value for identity orientation=    -20.40850493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66644521    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44141055     iterations=    22 aa     -1.16145        -1.04064        -1.16309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64272681     iterations=     7 aa     -1.31142       -0.207506E-01    -1.96794    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66644521     iterations=    25 aa     0.702561        0.291829       -0.842430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38734128     iterations=     8 aa     0.237968         2.74936        0.156206    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43947189     iterations=    10 aa     0.999174        -1.59831        -1.47695    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61192001     iterations=    14 aa     0.342621        0.950477        0.902383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43947189     iterations=    11 aa    -0.649494         1.72082        -1.84851    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92886841     iterations=    13 aa      1.19081         2.20821        -1.32624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18360788     iterations=    11 aa      1.47707       -0.433688E-02   -0.442453    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92886841     iterations=     9 aa     0.836659       -0.586203        0.364721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51745405     iterations=     7 aa      1.04021        -3.03454        0.492680E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32790199     iterations=    16 aa     -2.67547        0.435050        0.778390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44141055     iterations=    12 aa      1.92443        0.602471        -1.62585    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92898917     iterations=    13 aa     0.324899        -1.05658         2.24918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44141055     iterations=    19 aa     -1.18922         1.41694         1.19407    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92898917     iterations=     7 aa     -2.09204         2.09402         1.35343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66644521     iterations=    18 aa    -0.771658        -2.31469        0.378554    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92886841     iterations=    13 aa      2.63748         1.41780        -1.60689    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92886841     iterations=    13 aa      1.14369        0.745827E-01     1.58303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06117846     iterations=    10 aa    -0.742140        0.432288E-01    0.617705E-01
guidesymopt> BEST orientation guidesym value     -20.92898917     for aa     -2.092042371         2.094016369         1.353431567     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4734252     RMS=    0.7130372759E-02
guidesymcheck> mean and sd:         0.4486775245        0.3409084471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8989537794        1.8989537794       -3.3823318659
guidesymcheck> mean and sd:         0.4884876188        0.4133805854 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8923057840        2.4306912010       -3.7839927239
      58        2.0098885339        3.0780046203       -3.5309596566
guidesymcheck> suggest replacing atom       58 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46651 E=     -118.7807029207 steps=   56 RMS= 0.56901E-02                               t=     2818.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46652 E=     -118.9098461504 steps=   56 RMS= 0.74604E-02                               t=     2818.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46653 E=    -119.319548126563     steps=  135 RMS= 0.69769E-02 Markov E=    -120.473425158228     t=     2818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46654 E=    -119.877827158219     steps=   72 RMS= 0.77572E-02 Markov E=    -120.473425158228     t=     2818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46655 E=    -119.189654646707     steps=  113 RMS= 0.57939E-02 Markov E=    -120.473425158228     t=     2818.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46656 E=    -118.318879192198     steps=  100 RMS= 0.66054E-02 Markov E=    -120.473425158228     t=     2818.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46657 E=    -120.216631413825     steps=   78 RMS= 0.61939E-02 Markov E=    -120.473425158228     t=     2818.9
guidesymopt> initial guidesym value for identity orientation=    -20.38255703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45498568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78378723     iterations=    13 aa      2.16375        0.567287        -1.02886    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89128574     iterations=     9 aa      1.02112       -0.582754E-01     1.26551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29026873     iterations=    12 aa    -0.367115         2.92901       -0.535452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33584577     iterations=    10 aa     0.268867       -0.269082        0.849642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77307673     iterations=     7 aa      1.47110         1.79105        0.242887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28982260     iterations=    11 aa      1.45047        -1.18561         1.13829    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90235497     iterations=    19 aa      1.92721        0.672859       -0.553140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45498568     iterations=    18 aa      1.96213         2.43884       -0.937524E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21189793     iterations=    12 aa     -1.25625        0.349653         1.61260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74566015     iterations=    20 aa     -1.12120       -0.649099         2.22839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28982260     iterations=     9 aa    -0.722056        -1.63409       -0.747021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78290030     iterations=    13 aa     0.321673        0.774062        0.188136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27212950     iterations=    10 aa      1.76612       -0.626307         2.10119    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90235497     iterations=    10 aa      2.08991        -1.22667        -1.50390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78290030     iterations=     7 aa      1.10543       -0.381380        -2.59518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82199693     iterations=    11 aa     0.792023        0.956885E-01    -1.39578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82199693     iterations=    12 aa     0.452089        0.574501        0.966121E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77307673     iterations=     7 aa    -0.763547       -0.354954       -0.394881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29026873     iterations=     9 aa     0.369322        0.214159         1.53649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78378723     iterations=    15 aa      1.70009         1.25445       -0.598405    
guidesymopt> BEST orientation guidesym value     -20.90235497     for aa      1.927210943        0.6728593266       -0.5531400607     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2166314     RMS=    0.6193877287E-02
guidesymcheck> mean and sd:         0.4659266491        0.3700659954 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6073031773        1.6073031773       -3.2642118649
      53        1.6994055113        1.6994055113       -3.5905947010
guidesymcheck> suggest replacing atom       53 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46658 E=     -119.6657590409 steps=   54 RMS= 0.57958E-02                               t=     2818.9
guidesymcheck> suggest replacing atom       49 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46659 E=     -119.2897043416 steps=   61 RMS= 0.62881E-02                               t=     2819.0
guidesymcheck> mean and sd:         0.4429792786        0.3478935875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8984276743        3.5057308516       -2.7747120019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46660 E=    -119.294889975783     steps=   80 RMS= 0.68975E-02 Markov E=    -120.216631413825     t=     2819.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46661 E=    -120.504867470909     steps=  227 RMS= 0.74177E-02 Markov E=    -120.216631413825     t=     2819.1
guidesymopt> initial guidesym value for identity orientation=    -20.47256295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04664304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89417117     iterations=    19 aa      2.09106       -0.901400        0.354507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37969966     iterations=     8 aa      1.02742        -1.32199        0.843901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89417117     iterations=    12 aa     0.564253         1.04729        -2.42232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41903323     iterations=    10 aa    -0.539599        -3.07040        0.476214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54852862     iterations=    13 aa      1.81124        0.443450        0.297172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48815115     iterations=    15 aa     0.353439E-01   -0.528195E-01     3.25877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48815115     iterations=    17 aa    -0.377079E-01    0.366233E-01    -2.60280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54852862     iterations=    12 aa     -1.27762        0.204041       -0.316251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40977937     iterations=     8 aa      1.07168         1.50321        0.789026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89417117     iterations=    13 aa      2.25167       -0.520655        0.540031    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04664304     iterations=    13 aa     -1.19413        0.196056E-01    -1.28822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54852862     iterations=     6 aa      1.25425        -1.64812        -1.26064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48815115     iterations=     8 aa    -0.108003E-01   -0.419003E-01     1.57523    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04664304     iterations=    10 aa      2.03507        0.485629       -0.585595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97144858     iterations=    11 aa     -1.05151        0.538608        -2.23085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50519571     iterations=    15 aa      1.18595        0.547232        0.600763    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04664304     iterations=    11 aa      2.11269        0.225616       -0.737913    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04664304     iterations=    13 aa    -0.263214         2.25611         1.15789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42025393     iterations=     9 aa      2.20826       -0.106609        -2.04569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53143977     iterations=    13 aa      1.57445        0.519765E-01   -0.992503    
guidesymopt> BEST orientation guidesym value     -21.04664304     for aa    -0.2632140900         2.256110371         1.157889743     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5048675     RMS=    0.7417663772E-02
guidesymcheck> mean and sd:         0.4737436100        0.4920920399 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        2.1301572512        2.1301572512       -3.0345236621
      41        3.0551199920        3.0551199920       -3.8088778426
guidesymcheck> suggest replacing atom       41 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46662 E=     -119.2296743037 steps=   54 RMS= 0.72687E-02                               t=     2819.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46663 E=     -119.1794755653 steps=   75 RMS= 0.58202E-02                               t=     2819.2
guidesymcheck> mean and sd:         0.4666680700        0.4187810454 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8246506619        2.5030610426       -3.6276094716
      49        2.1511886269        4.2813458781       -2.8448546685
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46664 E=     -119.4390983993 steps=   62 RMS= 0.56058E-02                               t=     2819.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46665 E=     -119.1275041835 steps=   70 RMS= 0.56534E-02                               t=     2819.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46666 E=    -118.060664451848     steps=  142 RMS= 0.52723E-02 Markov E=    -120.504867470909     t=     2819.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46667 E=    -119.542539754912     steps=  151 RMS= 0.71029E-02 Markov E=    -120.504867470909     t=     2819.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46668 E=    -120.378677479913     steps=  111 RMS= 0.79007E-02 Markov E=    -120.504867470909     t=     2819.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46669 E=    -120.374357246786     steps=   83 RMS= 0.60777E-02 Markov E=    -120.504867470909     t=     2819.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46670 E=    -120.364086329373     steps=  120 RMS= 0.59396E-02 Markov E=    -120.504867470909     t=     2819.7
guidesymopt> initial guidesym value for identity orientation=    -20.54202052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04829875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68286557     iterations=    10 aa     -1.75737        -1.14637       -0.252643    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04829875     iterations=    13 aa     -1.10638       -0.457702E-01    -1.25400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04829875     iterations=    14 aa    -0.292998        -1.03835         1.01831    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96332296     iterations=    10 aa    -0.977118        0.157021         1.07368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17471966     iterations=     7 aa     -1.14365         1.15604       -0.269700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43563078     iterations=     8 aa    -0.664296        -2.43159        0.814658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34353580     iterations=    17 aa      1.14878        0.170607       -0.529458E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90529913     iterations=     9 aa      1.19645        0.228711         1.79459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68286557     iterations=    14 aa     -1.81224        -1.06713       -0.307768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17279792     iterations=     9 aa    -0.581984        -1.40137        -1.10377    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04829875     iterations=     9 aa     -2.16758         1.85369         1.59553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55345167     iterations=     7 aa     0.185145E-01   -0.213778E-01   -0.343791    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04829875     iterations=    14 aa    -0.871861       -0.551817       -0.309526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34353580     iterations=    10 aa     0.694897        -2.61433         1.76863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42589056     iterations=     7 aa      1.20238       -0.677302        -1.05746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42589056     iterations=     9 aa      1.29229       -0.287449       -0.562369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82515206     iterations=    11 aa     0.717021         1.26545        -2.22929    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90529913     iterations=    15 aa    -0.633590        -1.17653        -2.21814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68286557     iterations=    13 aa      1.19003       -0.787985        -2.40607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90529913     iterations=    12 aa     0.335392E-01    -1.12828        -1.31271    
guidesymopt> BEST orientation guidesym value     -21.04829875     for aa     -1.106383017       -0.4577022107E-01    -1.254001321     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3640863     RMS=    0.5939611890E-02
guidesymcheck> mean and sd:         0.4723639907        0.3664938439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9339018938        1.9339018938       -3.8777660033
guidesymcheck> mean and sd:         0.4921675080        0.3777596585 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8921507023        2.1016398805       -3.0953056690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46671 E=    -120.029646334764     steps=  119 RMS= 0.69382E-02 Markov E=    -120.364086329373     t=     2819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46672 E=    -120.394405754505     steps=   77 RMS= 0.66053E-02 Markov E=    -120.364086329373     t=     2819.8
guidesymopt> initial guidesym value for identity orientation=    -20.55246227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06314066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35365552     iterations=     8 aa     0.431597        -2.56736       -0.468018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41494925     iterations=    13 aa      1.11693        0.784408         1.11534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37010527     iterations=     7 aa     0.550565E-01   -0.981960       -0.985196E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39370830     iterations=    13 aa     0.668131         2.39366        -2.01332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82998116     iterations=    15 aa      2.18430        0.171581         1.07749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64716662     iterations=     8 aa     0.129775         1.07975         1.19129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54210996     iterations=    10 aa     -1.12981        -1.79865        -1.09472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65787733     iterations=     9 aa     -1.51913       -0.795976       -0.340242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45084627     iterations=    12 aa     0.147292         2.64517        0.671630    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06314066     iterations=     8 aa    -0.667551       -0.810129        0.238720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37116619     iterations=     9 aa     -1.32372       -0.130602        0.914558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64716662     iterations=    13 aa     -2.16752       -0.424071       -0.696352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46481963     iterations=    13 aa      1.73413        0.386488E-01   -0.293015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44441749     iterations=    11 aa      1.09025       -0.462835        -1.02062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52259391     iterations=    13 aa      1.03935        -2.81499       -0.155970    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06314066     iterations=     8 aa     -1.17874        0.201760        -1.64781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68610360     iterations=    13 aa      1.09564       -0.976444         2.06766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54210996     iterations=    12 aa      2.06852       -0.661239         1.21267    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06314066     iterations=     9 aa      2.25819       -0.640753        -1.15899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39795826     iterations=    17 aa      1.05135         1.19231        -1.50951    
guidesymopt> BEST orientation guidesym value     -21.06314066     for aa     -1.178744198        0.2017601672        -1.647805726     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3944058     RMS=    0.6605347498E-02
guidesymcheck> mean and sd:         0.4738323519        0.3718247661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0128502597        2.0128502597       -3.9265589610
guidesymcheck> mean and sd:         0.4872672208        0.3639553334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.9670787250        2.3384877930       -3.1404346161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46673 E=    -119.389197396674     steps=  104 RMS= 0.77165E-02 Markov E=    -120.394405754505     t=     2819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46674 E=    -119.124883827073     steps=   74 RMS= 0.79634E-02 Markov E=    -120.394405754505     t=     2820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46675 E=    -119.694070648223     steps=  113 RMS= 0.69450E-02 Markov E=    -120.394405754505     t=     2820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46676 E=    -119.646109152755     steps=  107 RMS= 0.53769E-02 Markov E=    -120.394405754505     t=     2820.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46677 E=    -120.571810170275     steps=   74 RMS= 0.77829E-02 Markov E=    -120.394405754505     t=     2820.1
guidesymopt> initial guidesym value for identity orientation=    -20.61703682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09708070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58313018     iterations=    10 aa      2.11241         1.32276       -0.414622E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60455308     iterations=    15 aa     0.228973        -1.81735         1.39432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90919200     iterations=    17 aa      2.26413       -0.161166        0.691299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90919200     iterations=    11 aa      1.75896         2.17715         1.45840    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09708070     iterations=    12 aa     -2.53615         1.66218         1.64521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84236224     iterations=     9 aa     0.724091         1.35858        -2.14575    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09708070     iterations=    10 aa      2.23293       -0.620367        -1.07313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64610090     iterations=    14 aa    -0.747800        -3.07505       -0.334120E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58313018     iterations=     8 aa      2.46765        0.525900       -0.330020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61409984     iterations=    10 aa      1.02500        -1.06313         1.99437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25906910     iterations=    13 aa    -0.781438        0.143410       -0.235268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06035401     iterations=    12 aa     0.360064E-01    -1.11576        -1.25427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35529192     iterations=    10 aa    -0.507509         2.25340         1.99476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06035401     iterations=    24 aa     0.992618       -0.399837        0.836394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84236224     iterations=    20 aa    -0.542870        -2.13038        -1.28653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04459323     iterations=    16 aa     0.790220        0.134307        -2.87521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64610090     iterations=    18 aa      3.10505       -0.273559       -0.308915E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31317458     iterations=    13 aa      2.17234         1.83870        0.960737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55235910     iterations=     9 aa     -1.30884        0.427976         1.62085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45089109     iterations=    10 aa      1.18857        0.114768       -0.150072E-01
guidesymopt> BEST orientation guidesym value     -21.09708070     for aa     -2.536149995         1.662179206         1.645211952     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5718102     RMS=    0.7782937067E-02
guidesymcheck> mean and sd:         0.4681435968        0.3243643525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8534026383        1.8534026383       -3.4749019592
guidesymcheck> mean and sd:         0.4523896142        0.3361124556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.0847207897        3.9381234280       -3.4749019592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46678 E=    -120.595804809489     steps=   96 RMS= 0.40554E-02 Markov E=    -120.571810170275     t=     2820.2
guidesymopt> initial guidesym value for identity orientation=    -20.41315028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04083930    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01967415     iterations=    11 aa      1.19471        0.700863         2.42486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66526217     iterations=    10 aa      2.10835        0.603485        -1.07291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01967415     iterations=     9 aa     0.740558       -0.703834        0.145794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39768791     iterations=    10 aa     0.418843        0.479802       -0.203493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11761505     iterations=     8 aa    -0.355550E-01     1.37835         2.49292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66526217     iterations=     9 aa      1.48953         1.40238       -0.507980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80330347     iterations=    12 aa     0.909567        0.408210       -0.527382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97304905     iterations=    18 aa     -1.20906        0.309421        0.942237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80330347     iterations=    12 aa      1.00888        0.192066       -0.953966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40176780     iterations=    16 aa     -1.47837        0.179175        0.105464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89104866     iterations=    14 aa     0.122198         2.20221        0.917109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26897282     iterations=    11 aa     0.716218        0.524260         1.81035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89104866     iterations=    13 aa     -1.09551         1.17061        -2.68628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46337308     iterations=    17 aa     -1.76679       -0.351176       -0.766089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42928053     iterations=    11 aa      1.21361       -0.719687        -1.20052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80330347     iterations=     8 aa     0.354528        0.961539        0.930163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97304905     iterations=    15 aa    -0.285273         1.21747       -0.962496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57044422     iterations=    11 aa    -0.199183        -1.65716       -0.385803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39768791     iterations=     7 aa     0.691676        -2.56345        0.671046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97304905     iterations=    21 aa    -0.778383        0.907209       -0.126361    
guidesymopt> BEST orientation guidesym value     -21.04083930     for aa     -1.888206151        0.8479889542        0.3235814190     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5958048     RMS=    0.4055442829E-02
guidesymcheck> mean and sd:         0.5247208399        0.6310967565 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        4.2740775291        4.2740775291       -3.6123650818
guidesymcheck> mean and sd:         0.4915014557        0.4800441835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.9435192816        3.5721362718       -3.5399353630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46679 E=    -120.031578707239     steps=   96 RMS= 0.68424E-02 Markov E=    -120.595804809489     t=     2820.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46680 E=    -120.322889247199     steps=   78 RMS= 0.65358E-02 Markov E=    -120.595804809489     t=     2820.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46681 E=    -120.442861345820     steps=   69 RMS= 0.75359E-02 Markov E=    -120.595804809489     t=     2820.4
guidesymopt> initial guidesym value for identity orientation=    -20.44343484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45189280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41640444     iterations=    10 aa    -0.774116        -1.97977         1.81982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35075553     iterations=    14 aa     -1.80163        -1.15882        0.456320    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68783800     iterations=    13 aa     -2.00763        -1.57767        -1.39858    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75829613     iterations=     9 aa     0.473194        -1.16690         1.28049    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68783800     iterations=    18 aa     -2.19197        -1.43044        -1.45842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34572244     iterations=    15 aa     -1.98747         1.72745        0.279474    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94655833     iterations=     7 aa     -2.13912       -0.504466       -0.593354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86993432     iterations=    13 aa     -1.16834        0.404970        -1.79319    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98855724     iterations=     9 aa    -0.834761        -2.42714        -1.16766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25817622     iterations=     8 aa     -1.84133        -2.18446       -0.890391E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56630242     iterations=    13 aa      2.94171       -0.962115         1.06938    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09988718     iterations=    15 aa      2.63479         1.55054        -1.69497    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10181949     iterations=    14 aa     0.866420       -0.561601        0.449903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68783800     iterations=    15 aa    -0.181005         1.02052       -0.462692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60569670     iterations=    12 aa     -1.87329        0.235407         1.99095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39348198     iterations=     8 aa     0.133955         1.26582        -2.37719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68783800     iterations=    16 aa     -1.39332       -0.552085         2.65648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26194916     iterations=    21 aa     0.177734       -0.958900        0.338164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45189280     iterations=     8 aa     0.686969        -3.03179       -0.636743E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68783800     iterations=    13 aa     -1.11800        0.302685         1.58008    
guidesymopt> BEST orientation guidesym value     -21.10181949     for aa     0.8664197195       -0.5616012022        0.4499032429     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4428613     RMS=    0.7535867124E-02
guidesymcheck> mean and sd:         0.4775645550        0.4355024394 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.7576553524        2.7576553524       -3.7107791875
guidesymcheck> mean and sd:         0.5128615587        0.5397473125 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        3.7046026315        4.5491451685       -3.5518266743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46682 E=    -120.649778798278     steps=   52 RMS= 0.71608E-02 Markov E=    -120.442861345820     t=     2820.5
guidesymopt> initial guidesym value for identity orientation=    -20.40269227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85014016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49159109     iterations=    10 aa      2.61885       -0.378730       -0.560211    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85784557     iterations=    19 aa     -1.10972        0.525942        0.655065    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93159316     iterations=    10 aa     -1.03599       -0.396338         1.95386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36453513     iterations=    11 aa    -0.731182        -1.51500         1.56030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20249698     iterations=     7 aa     -1.85057        -1.05742        -1.02533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47883268     iterations=     7 aa     -2.62530        -1.42753        0.375009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35121614     iterations=     8 aa     -2.41120        -1.42608        0.589740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55108310     iterations=     9 aa     0.492703         1.44068       -0.788109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47883268     iterations=     8 aa     -2.52817         1.34046        0.420807E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55108310     iterations=    11 aa      1.66425       -0.863883         1.36532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24509651     iterations=     8 aa      1.76218         1.07805         1.39577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52008136     iterations=    10 aa     0.314243         1.47917        0.994468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38213690     iterations=     9 aa     0.451467       -0.197024         2.40760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19154155     iterations=    14 aa     -1.96356        0.230622        -1.81226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86473466     iterations=    14 aa      1.17804       -0.465142        -2.01295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51317057     iterations=    11 aa      1.20496       -0.740899        -1.12072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85784557     iterations=    11 aa      1.66215        -1.02936        0.348231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36453513     iterations=    12 aa     -1.32588       -0.674003        0.543383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40375970     iterations=    11 aa     -3.13246        0.285892        0.112859E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44786418     iterations=     8 aa      1.96719       -0.875109         1.04739    
guidesymopt> BEST orientation guidesym value     -20.93159316     for aa     -1.035985428       -0.3963383597         1.953861648     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6497788     RMS=    0.7160757766E-02
guidesymcheck> mean and sd:         0.5256500967        0.4633116050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.2237450978        2.2237450978       -3.8134025472
guidesymcheck> mean and sd:         0.4774307254        0.3624056547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6617672205        2.1962813700       -3.6886107512
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46683 E=    -120.639577202936     steps=   85 RMS= 0.43896E-02 Markov E=    -120.649778798278     t=     2820.5
guidesymopt> initial guidesym value for identity orientation=    -20.46040973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94495390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61375849     iterations=    12 aa    -0.780730        -1.52079        0.531803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47547041     iterations=     8 aa     0.189425         1.18799       -0.802689    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96108797     iterations=    12 aa     0.678517       -0.829037       -0.394108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51299181     iterations=    10 aa     -1.57721        -1.77632       -0.151427    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96108797     iterations=    10 aa     -1.78259         1.07496        0.151615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36331810     iterations=     7 aa      1.04867       -0.531145         1.91469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61375849     iterations=    12 aa     -1.00962         1.64049         2.11318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89367365     iterations=     8 aa    -0.975102        0.736569        0.284234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38392171     iterations=    32 aa     -2.56564         1.35873        0.523106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49902243     iterations=    10 aa     0.929953        -2.54680        0.715296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89367365     iterations=    14 aa    -0.908321        -2.07762        -1.45684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94495390     iterations=     9 aa      1.75724        -2.05067        -1.60540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39888228     iterations=     9 aa      1.57696         2.67075       -0.753440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51299181     iterations=    24 aa     0.175464        -2.45106        0.595744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89367365     iterations=    11 aa     -1.40592       -0.484573         1.94053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61279235     iterations=     7 aa      2.27644        0.211844         2.03886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94495390     iterations=    19 aa    -0.188864        -1.14146         1.25114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40004943     iterations=    16 aa    -0.103380         2.23695         2.04204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17930470     iterations=    11 aa     0.457200        -2.85724        0.314133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40004943     iterations=    12 aa      1.39030         1.00416        0.748285    
guidesymopt> BEST orientation guidesym value     -20.96108797     for aa     0.6785174088       -0.8290367217       -0.3941076044     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6395772     RMS=    0.4389557207E-02
guidesymcheck> mean and sd:         0.4898126494        0.3972219227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.3454057106        2.3454057106       -3.6881531203
guidesymcheck> mean and sd:         0.5171392114        0.5309351019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        3.8455726956        4.3863649558       -3.6108294210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46684 E=    -118.329885473882     steps=  110 RMS= 0.48211E-02 Markov E=    -120.639577202936     t=     2820.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46685 E=    -119.854175871539     steps=   70 RMS= 0.68015E-02 Markov E=    -120.639577202936     t=     2820.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46686 E=    -120.008120934428     steps=  114 RMS= 0.76700E-02 Markov E=    -120.639577202936     t=     2820.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46687 E=    -120.123288105366     steps=   76 RMS= 0.72770E-02 Markov E=    -120.639577202936     t=     2820.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46688 E=    -119.077633780154     steps=   92 RMS= 0.74603E-02 Markov E=    -120.639577202936     t=     2820.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46689 E=    -120.305503472822     steps=   74 RMS= 0.68131E-02 Markov E=    -120.639577202936     t=     2820.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46690 E=    -118.164557529773     steps=   63 RMS= 0.77695E-02 Markov E=    -120.639577202936     t=     2820.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46691 E=    -119.672512111893     steps=  151 RMS= 0.71935E-02 Markov E=    -120.639577202936     t=     2821.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46692 E=    -120.610219762102     steps=   65 RMS= 0.45377E-02 Markov E=    -120.639577202936     t=     2821.0
guidesymopt> initial guidesym value for identity orientation=    -20.30465775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85459415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85459415     iterations=    14 aa     0.227167         2.33350        -1.17611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56188206     iterations=    17 aa     -1.90592        0.331173        -1.23459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40840712     iterations=     9 aa     -1.35076        -2.81437       -0.253283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46216197     iterations=    15 aa      1.68718        0.469930E-01    0.223124E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36895119     iterations=    21 aa     -2.13904        -1.11989        -1.60950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39415656     iterations=    10 aa    -0.752255E-01     1.49151       -0.622585E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46216197     iterations=    11 aa      1.51909       -0.874360       -0.795086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30817390     iterations=    17 aa     0.166481       -0.546742        0.672137    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04216212     iterations=    11 aa      2.12136        -1.31658        -1.38624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85459415     iterations=    30 aa     -1.94490        -1.59704         1.42047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85459415     iterations=     6 aa     -1.65777        -2.11189         1.56395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20956387     iterations=     9 aa      1.97009         1.92740        0.599372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38428425     iterations=     9 aa      2.33864       -0.454044         1.17971    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85459415     iterations=    16 aa      1.14531        0.538081         1.90495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31424961     iterations=    11 aa     -1.59553        -1.46165        0.645890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31024263     iterations=     8 aa     0.643525       -0.824360         1.04050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46216197     iterations=     8 aa      1.65430        0.382892        0.321399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85459415     iterations=    13 aa    -0.373887E-01    -1.22347        -1.73240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38428425     iterations=    16 aa      1.36671        -1.65108        0.446168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85459415     iterations=     8 aa    -0.149776        -1.25129        -1.88473    
guidesymopt> BEST orientation guidesym value     -21.04216212     for aa      2.121356427        -1.316576473        -1.386240182     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6102198     RMS=    0.4537661357E-02
guidesymcheck> mean and sd:         0.5042844209        0.3850923833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9073105709        1.9073105709       -3.4345911625
guidesymcheck> mean and sd:         0.4621539358        0.3243439643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46693 E=    -119.563744240557     steps=  116 RMS= 0.66858E-02 Markov E=    -120.610219762102     t=     2821.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46694 E=    -118.678802245689     steps=   79 RMS= 0.73281E-02 Markov E=    -120.610219762102     t=     2821.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46695 E=    -119.600797419165     steps=  100 RMS= 0.62194E-02 Markov E=    -120.610219762102     t=     2821.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46696 E=    -120.243685780082     steps=   54 RMS= 0.76394E-02 Markov E=    -120.610219762102     t=     2821.3
guidesymopt> initial guidesym value for identity orientation=    -20.33253966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04413588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60277842     iterations=    12 aa    -0.130159         1.74489         1.40283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74631191     iterations=     8 aa    -0.514708        0.370698        0.366965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47920375     iterations=    10 aa    -0.118301        0.117442        -1.09295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58738267     iterations=    23 aa     0.745769         1.16232        0.546421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02187492     iterations=    12 aa    -0.310077        -1.27352        -2.07445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31309361     iterations=    10 aa    -0.856951         2.36068        0.715243E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02187492     iterations=    22 aa      1.05705       -0.235637        0.759340    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32889129     iterations=    10 aa      1.31595        0.788567        -1.07158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73545273     iterations=     6 aa      2.50607        0.848979       -0.220672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38229523     iterations=     9 aa     0.272195       -0.660010         1.50742    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04644898     iterations=     6 aa     0.392048        0.952632        0.898299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60411645     iterations=    16 aa      1.19804        -1.29425        -1.01227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50001160     iterations=    10 aa     -2.40843       -0.561450       -0.971755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50595387     iterations=    14 aa      1.46922        0.568238        -2.55223    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04413588     iterations=    13 aa     -2.86169         1.25029         1.62399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32626545     iterations=    12 aa     -1.33148       -0.451817         1.35103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76236707     iterations=    17 aa     0.841039       -0.299893        -2.49761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74631191     iterations=     7 aa      2.62906       -0.769758E-01    0.606241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48350826     iterations=     7 aa      1.04272        -1.34797        0.851025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48350826     iterations=    12 aa     0.246989         1.50208       -0.417768    
guidesymopt> BEST orientation guidesym value     -21.04644898     for aa     0.3920480992        0.9526323122        0.8982987621     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2436858     RMS=    0.7639354481E-02
guidesymcheck> mean and sd:         0.4921629376        0.4879767973 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        3.3382597054        3.3382597054       -2.6741960150
guidesymcheck> mean and sd:         0.4856615027        0.4050163304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.4794590140        3.5969222338       -3.5186062390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46697 E=    -120.247884928151     steps=   68 RMS= 0.65682E-02 Markov E=    -120.243685780082     t=     2821.3
guidesymopt> initial guidesym value for identity orientation=    -20.44154527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08012529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52146597     iterations=    18 aa    -0.791945       -0.218954       -0.321468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12922306     iterations=    12 aa      1.55950         1.39852        0.230991E-03
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11939086     iterations=    10 aa     0.228921         1.06760         1.18906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72982973     iterations=     8 aa     0.849153       -0.478897        -2.81704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74044798     iterations=    11 aa    -0.746292E-01     2.75980        0.613071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08012529     iterations=    10 aa    -0.197306        -1.26479        -1.94266    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12922306     iterations=     9 aa     0.732603         2.02211        0.586754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56265209     iterations=     9 aa    -0.215352        -1.96289       -0.494295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39661798     iterations=     8 aa     0.194788         2.16669       -0.181361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60458914     iterations=    13 aa     0.193068        -2.07406        -1.86303    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35915489     iterations=     5 aa      1.09167         1.54697        0.811302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62084600     iterations=    16 aa     -1.23341         2.62481       -0.176075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78080634     iterations=    10 aa     0.758207         1.03117        -2.51700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39661798     iterations=    11 aa    -0.438568       -0.913550       -0.947402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53043047     iterations=    10 aa      1.14452        -1.25804        0.947787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30385164     iterations=    17 aa     0.257505         1.40765        0.334984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11939086     iterations=    13 aa     -2.26442        0.563198        -1.06092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48395872     iterations=    10 aa     -1.60103        -1.34974       -0.450800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39661798     iterations=     7 aa     -1.49317       -0.551041E-01    -2.82761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39661798     iterations=    11 aa      1.12462         1.94882       -0.663377    
guidesymopt> BEST orientation guidesym value     -21.12922306     for aa      1.559501078         1.398519125        0.2309910877E-03 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2478849     RMS=    0.6568163672E-02
guidesymcheck> mean and sd:         0.4695442387        0.3562538023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8811299672        1.8811299672       -3.3053628055
guidesymcheck> mean and sd:         0.4356309304        0.3066939716 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46698 E=    -118.443715755718     steps=  135 RMS= 0.67702E-02 Markov E=    -120.247884928151     t=     2821.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46699 E=    -119.916315920658     steps=  119 RMS= 0.74004E-02 Markov E=    -120.247884928151     t=     2821.5
guidesymopt> initial guidesym value for identity orientation=    -20.27406436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77781591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37063127     iterations=     7 aa     0.664482       -0.143076        -2.15018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.28453448     iterations=    14 aa    -0.481297        -1.23507        -2.32878    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10198508     iterations=    20 aa      1.98697         2.19664         1.22287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77781591     iterations=     8 aa    -0.255877        -2.17623        0.804299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50168394     iterations=     6 aa      2.82819        0.667594       -0.389197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62176209     iterations=    10 aa     0.328575         1.40935       -0.341231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77781591     iterations=    15 aa     -2.21738         1.01305        -1.33020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60852360     iterations=    14 aa     0.540558        -2.35913        -1.01479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10198508     iterations=    16 aa     -2.23052        -1.90783        -1.21463    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28453448     iterations=    12 aa      1.10229        0.384362         1.75431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80239154     iterations=     8 aa      1.40753       -0.756917         2.68053    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28453448     iterations=    16 aa     0.267804        -1.04785        -1.24491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65030006     iterations=    14 aa     0.908515E-01     2.09391         1.73143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10198508     iterations=    22 aa     0.755799        0.854290        -2.74149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65863105     iterations=    13 aa     0.516640        0.589689       -0.479338    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28453448     iterations=    14 aa    -0.745532         2.08849       -0.679938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80239154     iterations=    17 aa      1.22217         1.67261       -0.184240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36327266     iterations=     9 aa     0.972308        -1.90623         1.91362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10198508     iterations=    17 aa    -0.921946       -0.271079         2.07109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67551659     iterations=     9 aa    -0.801602        -1.80123       -0.186472    
guidesymopt> BEST orientation guidesym value     -21.28453448     for aa    -0.7455324352         2.088494834       -0.6799379099     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9163159     RMS=    0.7400397455E-02
guidesymcheck> mean and sd:         0.4088606278        0.3165919131 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4108548570        0.3029540974 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46700 E=    -118.776559701401     steps=   84 RMS= 0.68808E-02 Markov E=    -119.916315920658     t=     2821.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46701 E=    -119.071951797967     steps=  141 RMS= 0.68934E-02 Markov E=    -119.916315920658     t=     2821.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46702 E=    -118.716106179340     steps=   72 RMS= 0.79159E-02 Markov E=    -119.916315920658     t=     2821.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46703 E=    -120.725993492831     steps=  105 RMS= 0.66920E-02 Markov E=    -119.916315920658     t=     2821.8
guidesymopt> initial guidesym value for identity orientation=    -20.26101087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40941903    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49577770     iterations=     8 aa     -2.65804       -0.243888        0.356254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34766772     iterations=    10 aa     -1.49154        -1.78646        -1.14880    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23374972     iterations=    18 aa     -2.01784        0.722643        0.297380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35512651     iterations=    13 aa    -0.992566       -0.583106E-01    0.802820E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47424074     iterations=     5 aa    -0.451487         2.60505        0.407530E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98172579     iterations=     9 aa      1.26262         1.75046        0.174693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78979387     iterations=     7 aa    -0.356225         1.24376         2.05401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38265734     iterations=     8 aa     -1.38094       -0.262658        0.561928E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22267952     iterations=     8 aa     0.439650         1.66593         2.19307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57516974     iterations=    21 aa      1.23199        0.472590        -1.56491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51069226     iterations=    11 aa      1.66993        0.390626        0.381345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78979387     iterations=    10 aa     0.821482        0.647226       -0.487425E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88306919     iterations=    14 aa      1.09710        0.499236         2.44161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78979387     iterations=     8 aa    -0.480074         1.25070         2.20073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45418162     iterations=     8 aa     0.588983       -0.614943        -2.31894    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47424074     iterations=     7 aa    -0.760864         2.53713        0.120904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55295675     iterations=     6 aa    -0.498467        -3.04551        0.515560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83052828     iterations=    17 aa      2.00425        -1.13754        0.220350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57408388     iterations=     9 aa      2.57720       -0.884781       -0.758765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56943882     iterations=     8 aa      1.11839        -1.55246       -0.170506    
guidesymopt> BEST orientation guidesym value     -21.23374972     for aa     -2.017840407        0.7226428009        0.2973802575     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7259935     RMS=    0.6692038167E-02
guidesymcheck> mean and sd:         0.4307896628        0.3330019860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6876563303        1.6876563303       -3.0095224806
guidesymcheck> mean and sd:         0.4289263285        0.3245706024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4396803946        2.4142463721       -3.6622950787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46704 E=    -120.052241653926     steps=   89 RMS= 0.65408E-02 Markov E=    -120.725993492831     t=     2821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46705 E=    -120.142676227951     steps=   78 RMS= 0.79304E-02 Markov E=    -120.725993492831     t=     2821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46706 E=    -120.725842320641     steps=   91 RMS= 0.73465E-02 Markov E=    -120.725993492831     t=     2822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46707 E=    -119.480538857178     steps=  160 RMS= 0.71615E-02 Markov E=    -120.725842320641     t=     2822.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46708 E=    -120.180696558884     steps=   64 RMS= 0.46971E-02 Markov E=    -120.725842320641     t=     2822.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46709 E=    -119.714699310628     steps=  156 RMS= 0.78803E-02 Markov E=    -120.725842320641     t=     2822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46710 E=    -118.782092774229     steps=   85 RMS= 0.75906E-02 Markov E=    -120.725842320641     t=     2822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46711 E=    -119.533171730312     steps=   67 RMS= 0.74363E-02 Markov E=    -120.725842320641     t=     2822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46712 E=    -120.725901162990     steps=   63 RMS= 0.70517E-02 Markov E=    -120.725842320641     t=     2822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46713 E=    -120.731341812273     steps=   70 RMS= 0.57952E-02 Markov E=    -120.725901162990     t=     2822.4
guidesymopt> initial guidesym value for identity orientation=    -20.27445937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72091414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56305750     iterations=     9 aa     0.763521        -1.76311       -0.449071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40760998     iterations=     9 aa     0.493330        0.616263       -0.370083    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72091414     iterations=    24 aa    -0.792048        0.538947        0.309094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46697293     iterations=     9 aa     0.380022E-01   -0.475489       -0.141827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46697293     iterations=    10 aa      3.16118       -0.522408       -0.739816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37349270     iterations=     7 aa     0.418813       -0.655057        -1.22639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54973883     iterations=     9 aa     -2.31732        0.295467        -1.42665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54973883     iterations=    10 aa     0.835120        -2.00630         1.11349    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65576239     iterations=    11 aa    -0.996920         1.24516        -2.92266    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72091414     iterations=    22 aa    -0.253594        -2.36754       -0.973232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06066020     iterations=     9 aa     0.774484         1.38336        0.227164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40138243     iterations=     9 aa    -0.291400         1.21729        -2.49824    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78355389     iterations=    17 aa      2.50416         1.37995        0.839629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71822333     iterations=    18 aa     -2.30247        0.424325       -0.981722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73733049     iterations=     9 aa     -1.86981         1.58856         1.36345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72091414     iterations=    20 aa    -0.931932        0.313687        0.811081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49102775     iterations=     8 aa    -0.650933E-01   -0.198279        -2.61286    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18641047     iterations=    17 aa      1.11440        0.295081         1.56931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72091414     iterations=     9 aa     -1.02933        0.643641E-01     1.28972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41004745     iterations=    14 aa     0.131004E-01     2.03084        -2.35657    
guidesymopt> BEST orientation guidesym value     -21.18641047     for aa      1.114396118        0.2950811625         1.569311011     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7313418     RMS=    0.5795201520E-02
guidesymcheck> mean and sd:         0.4163434685        0.2981436392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4090252020        1.4090252020       -3.6490534816
guidesymcheck> mean and sd:         0.4215171530        0.2950397530 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3219145273        2.0825833269       -3.1767516795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46714 E=    -119.536598347901     steps=  110 RMS= 0.64567E-02 Markov E=    -120.731341812273     t=     2822.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46715 E=    -119.185944186216     steps=   89 RMS= 0.62069E-02 Markov E=    -120.731341812273     t=     2822.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46716 E=    -119.985601297586     steps=   92 RMS= 0.55994E-02 Markov E=    -120.731341812273     t=     2822.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46717 E=    -118.568477734783     steps=  140 RMS= 0.68661E-02 Markov E=    -120.731341812273     t=     2822.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46718 E=    -120.221323841575     steps=  119 RMS= 0.63153E-02 Markov E=    -120.731341812273     t=     2822.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46719 E=    -120.345215247277     steps=  119 RMS= 0.62004E-02 Markov E=    -120.731341812273     t=     2822.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46720 E=    -120.298252149499     steps=   86 RMS= 0.74470E-02 Markov E=    -120.731341812273     t=     2822.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46721 E=    -120.312643675945     steps=   79 RMS= 0.79611E-02 Markov E=    -120.731341812273     t=     2822.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46722 E=    -120.011339899219     steps=  102 RMS= 0.72389E-02 Markov E=    -120.731341812273     t=     2822.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46723 E=    -120.604445805110     steps=   91 RMS= 0.63381E-02 Markov E=    -120.731341812273     t=     2823.0
guidesymopt> initial guidesym value for identity orientation=    -20.07278743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55405244    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14497356     iterations=    18 aa     0.196977         2.32018        -1.12197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55405244     iterations=     7 aa     -1.09798       -0.323599         1.89232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35598468     iterations=    11 aa     0.546480        0.121405E-01    0.996414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55405244     iterations=    35 aa    -0.600003        0.755925       -0.269089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51389971     iterations=    13 aa     -1.00239         1.96253         1.03613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23157870     iterations=     8 aa      2.08092        0.882753        0.376425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25059960     iterations=     8 aa    -0.345570         1.07124       -0.351025E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20379759     iterations=    13 aa    -0.149736       -0.863147E-01    0.897937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21838272     iterations=     8 aa    -0.133755       -0.635623        0.857843E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33381574     iterations=    11 aa    -0.614664E-01   -0.483846       -0.600464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03950222     iterations=     9 aa     -1.51965        0.926304       -0.971799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53673795     iterations=    10 aa      1.80059        -2.44802       -0.968679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51389971     iterations=    12 aa     0.761840         1.88003       -0.542459E-03
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41870822     iterations=     5 aa     0.929989E-01   -0.295425        -1.07864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40087839     iterations=    13 aa     0.465285        0.618154       -0.230147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40087839     iterations=     8 aa      1.90051        -1.96461         1.06802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51389971     iterations=    11 aa     -1.14634       -0.451899        -1.43550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72888795     iterations=    12 aa      2.65300       -0.191583        0.492339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53673795     iterations=    12 aa     0.499499         2.55900        0.514453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55405244     iterations=    11 aa    -0.232439        0.988368        -1.07597    
guidesymopt> BEST orientation guidesym value     -21.14497356     for aa     0.1969770797         2.320183231        -1.121967178     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6044458     RMS=    0.6338105461E-02
guidesymcheck> mean and sd:         0.3966636861        0.3035215722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4720151472        1.4720151472       -3.2096863333
guidesymcheck> mean and sd:         0.3967135611        0.2902261333 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46724 E=    -120.826469671099     steps=  119 RMS= 0.52239E-02 Markov E=    -120.604445805110     t=     2823.1
guidesymopt> initial guidesym value for identity orientation=    -20.06189848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51635125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79169737     iterations=    14 aa      1.07439         1.31779        -1.02564    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79169737     iterations=     7 aa     0.130028        -1.53865        0.156331    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79169737     iterations=     8 aa     -1.23807        -1.14865        -1.25721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20276839     iterations=     7 aa     0.329103        0.477971       -0.533174    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73556061     iterations=    12 aa     -1.98047        0.449281        0.815946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76482375     iterations=    10 aa     0.613762       -0.808062       -0.137650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76482375     iterations=    13 aa    -0.693625        -1.12342        -2.27645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76482375     iterations=     9 aa    -0.785741         2.00780       -0.412759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55582438     iterations=    14 aa     0.593164       -0.996005         1.49734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77808514     iterations=     8 aa    -0.859524       -0.541417       -0.336240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64290220     iterations=    18 aa     0.863509        -2.17158       -0.391158    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79169737     iterations=     9 aa    -0.939630         1.39476        0.932204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39470996     iterations=    11 aa      1.64522       -0.526473       -0.406430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38272831     iterations=     9 aa      1.65301       -0.231775        -2.42664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48011942     iterations=    11 aa     -2.18371         1.85180       -0.234543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51635125     iterations=    10 aa     -2.17357        -1.36972        -1.35240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48011942     iterations=     6 aa     0.804732E-01    0.483698         3.09372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48011942     iterations=     9 aa     0.254809        0.267060         1.91981    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79169737     iterations=     7 aa     -1.38737        -1.03790        -1.41247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52670932     iterations=    13 aa     0.611488         1.39598        -1.95955    
guidesymopt> BEST orientation guidesym value     -20.79169737     for aa     -1.238070499        -1.148649809        -1.257212958     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8264697     RMS=    0.5223935392E-02
guidesymcheck> mean and sd:         0.4832599863        0.4756274908 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.9685766119        1.9685766119       -3.6413972464
      41        2.6781329960        2.6781329960       -3.0262070767
guidesymcheck> suggest replacing atom       41 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46725 E=     -119.7793520794 steps=   65 RMS= 0.77995E-02                               t=     2823.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46726 E=     -119.5055694114 steps=   54 RMS= 0.79999E-02                               t=     2823.2
guidesymcheck> mean and sd:         0.4912446507        0.4227565098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8495313680        4.5276643640       -2.8007997912
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46727 E=    -117.821298222872     steps=   80 RMS= 0.77163E-02 Markov E=    -120.826469671099     t=     2823.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46728 E=    -119.631912596662     steps=   67 RMS= 0.74843E-02 Markov E=    -120.826469671099     t=     2823.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46729 E=    -120.774339756398     steps=  118 RMS= 0.49487E-02 Markov E=    -120.826469671099     t=     2823.3
guidesymopt> initial guidesym value for identity orientation=    -20.11368275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81632683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68985136     iterations=    12 aa      1.19622         2.20858        0.328044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31451330     iterations=     8 aa    -0.414982        -1.55254         1.64951    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01955261     iterations=    13 aa     0.908281        0.476786       -0.280063    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04149642     iterations=    11 aa     0.533835         2.14806        0.640601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14700223     iterations=     8 aa      2.98770       -0.902087        0.277461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68565044     iterations=    19 aa      2.01934         1.26135         1.69541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65457082     iterations=    20 aa     -1.08666       -0.623538         2.42973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86290704     iterations=     9 aa     -2.10245        -1.22234         1.59865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89645901     iterations=    21 aa     -1.95422        0.809744        0.361506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17508773     iterations=     9 aa    -0.515616         2.62772       -0.144457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55146652     iterations=    10 aa    -0.278032        -1.93950         2.22795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89645901     iterations=    13 aa     0.434087E-01     2.28476        -1.03023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59563564     iterations=    16 aa     -1.13115         2.74534        0.615097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16896664     iterations=    15 aa     0.761202       -0.254053         1.81364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01955261     iterations=    13 aa     0.240494        -2.36308         1.14532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55883964     iterations=    11 aa     0.168229       -0.326239        -1.91124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89645901     iterations=    11 aa     0.313414        -1.05973        -1.06496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64235623     iterations=    12 aa     -2.00762        -1.52346        -1.26355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01955261     iterations=    15 aa     -2.10056       -0.492305       -0.478739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01955261     iterations=    10 aa    -0.190422         1.21990         1.95082    
guidesymopt> BEST orientation guidesym value     -21.04149642     for aa     0.5338348895         2.148064642        0.6406011024     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7743398     RMS=    0.4948747438E-02
guidesymcheck> mean and sd:         0.4565312428        0.3566317116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.9859817568        1.9859817568       -3.0809371989
guidesymcheck> mean and sd:         0.4825912590        0.3732616638 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.6758581245        2.9489224427       -3.6394714674
       4        1.7139471488        3.6999289056       -3.0809371989
guidesymcheck> suggest replacing atom        4 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46730 E=     -119.7445001902 steps=   51 RMS= 0.77924E-02                               t=     2823.4
guidesymcheck> suggest replacing atom        3 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46731 E=     -119.8129736414 steps=   50 RMS= 0.68091E-02                               t=     2823.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46732 E=    -119.467705167356     steps=  145 RMS= 0.75345E-02 Markov E=    -120.774339756398     t=     2823.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46733 E=    -119.307487830305     steps=  106 RMS= 0.58981E-02 Markov E=    -120.774339756398     t=     2823.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46734 E=    -119.857199357982     steps=  103 RMS= 0.57051E-02 Markov E=    -120.774339756398     t=     2823.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46735 E=    -119.137390120771     steps=  153 RMS= 0.68839E-02 Markov E=    -120.774339756398     t=     2823.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46736 E=    -119.603062520795     steps=   76 RMS= 0.71799E-02 Markov E=    -120.774339756398     t=     2823.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46737 E=    -119.869707062252     steps=  136 RMS= 0.67684E-02 Markov E=    -120.774339756398     t=     2823.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46738 E=    -119.078105287810     steps=   70 RMS= 0.73647E-02 Markov E=    -120.774339756398     t=     2823.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46739 E=    -120.820195495525     steps=   73 RMS= 0.61058E-02 Markov E=    -120.774339756398     t=     2823.9
guidesymopt> initial guidesym value for identity orientation=    -20.09845469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72029278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40679362     iterations=    26 aa     -1.58700        -1.01427        0.286942    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79171645     iterations=    13 aa     0.561389       -0.822518       -0.190977    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86589152     iterations=     9 aa     -2.00295       -0.779434       -0.351718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44338554     iterations=    12 aa     0.962136        0.107289       -0.124978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32314836     iterations=    12 aa     0.588481       -0.101258        -1.05012    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88228301     iterations=    13 aa     -1.11974        0.911626E-01    -1.53365    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88228301     iterations=     8 aa      1.03683         1.89432        0.355811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72029278     iterations=    17 aa      2.45007        0.264970        0.903791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77486443     iterations=    12 aa     -2.12381       -0.933104         1.53168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39083076     iterations=     7 aa      1.11035        0.669345        -1.29123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79933495     iterations=    17 aa      1.14544        0.141185E-02     1.18194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55329589     iterations=    17 aa     0.383752         1.40213        -1.74000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39083076     iterations=     8 aa      1.66095        -1.52605         1.37363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26525766     iterations=     9 aa     -2.42092        -1.15952       -0.561445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60798956     iterations=     8 aa     -1.67255         1.69756         1.19268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41834827     iterations=    10 aa     0.167239         2.37222         1.98956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77486443     iterations=    12 aa      1.68214         1.83990        -1.72642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43793503     iterations=     9 aa     -1.60525        -2.50312        0.420647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44338554     iterations=    15 aa     0.782216        0.633172        0.921055    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88228301     iterations=    10 aa     -1.02913         1.14331        -2.80335    
guidesymopt> BEST orientation guidesym value     -20.88228301     for aa     -1.029134390         1.143311877        -2.803349333     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8201955     RMS=    0.6105840671E-02
guidesymcheck> mean and sd:         0.4841698172        0.3748063251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6877667745        1.6877667745       -3.0575147325
guidesymcheck> mean and sd:         0.4641500121        0.3783651338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9529538385        3.6407206130       -3.0575147325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46740 E=    -119.939810559474     steps=  154 RMS= 0.64766E-02 Markov E=    -120.820195495525     t=     2824.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46741 E=    -119.855736027266     steps=   96 RMS= 0.79779E-02 Markov E=    -120.820195495525     t=     2824.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46742 E=    -120.486768060720     steps=   99 RMS= 0.62831E-02 Markov E=    -120.820195495525     t=     2824.1
guidesymopt> initial guidesym value for identity orientation=    -20.12213626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79470702    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21613398     iterations=    13 aa    -0.147144        0.391850         1.54336    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85230141     iterations=    12 aa     -1.70752        -2.06704         1.64537    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84350658     iterations=    12 aa    -0.964643         1.38626        0.898763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83512054     iterations=     7 aa     0.931437        0.644964       -0.272518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68523462     iterations=    14 aa    -0.728952        0.234998        -2.12613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84350658     iterations=    12 aa      1.66378       -0.756115         1.71692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81640655     iterations=     7 aa     0.712761        -1.20103         2.42337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50794452     iterations=     8 aa      1.38330        -1.14303       -0.959705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39006249     iterations=    10 aa    -0.728784E-01     1.89436        -1.72318    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85230141     iterations=     8 aa    -0.923588         1.86471       -0.516687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43223843     iterations=     8 aa     0.405619        0.550905        0.907800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39006249     iterations=    12 aa      1.58897        0.527206         1.08375    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85230141     iterations=    16 aa      1.20727        0.117019         1.40535    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85230141     iterations=    16 aa     0.402471        -1.07425       -0.925477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24144719     iterations=    11 aa     0.185231        0.274939        -2.43781    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85230141     iterations=     7 aa     0.271903         2.26391        -1.17443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83512054     iterations=    18 aa      2.09016        -1.79063         1.73331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83512054     iterations=    10 aa     -2.12878       -0.105310       -0.878769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83512054     iterations=     9 aa      1.07024        0.430355       -0.669328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81640655     iterations=    11 aa      2.14978        0.386993       -0.651086    
guidesymopt> BEST orientation guidesym value     -20.85230141     for aa     0.4024713975        -1.074248288       -0.9254772347     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4867681     RMS=    0.6283148373E-02
guidesymcheck> mean and sd:         0.4505973526        0.3488069648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8955254543        1.8955254543       -3.4209602626
guidesymcheck> mean and sd:         0.4801172526        0.3648525719 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6814905603        2.5641849138       -3.2618823028
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46743 E=    -118.162474781299     steps=   97 RMS= 0.68900E-02 Markov E=    -120.486768060720     t=     2824.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46744 E=    -118.832099902147     steps=   97 RMS= 0.49286E-02 Markov E=    -120.486768060720     t=     2824.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46745 E=    -120.378843257117     steps=   83 RMS= 0.79188E-02 Markov E=    -120.486768060720     t=     2824.3
guidesymopt> initial guidesym value for identity orientation=    -20.46674648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88094146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52995813     iterations=    17 aa     0.445087        0.561445       -0.590365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23540536     iterations=    14 aa      1.07623       -0.317060        0.873252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81300273     iterations=    13 aa      2.17668        -1.09657       -0.677252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44978619     iterations=    17 aa     -2.40558        0.540869         1.12018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70380931     iterations=     7 aa     0.961833E-01     1.29121         2.26080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88988574     iterations=     7 aa    -0.787841        0.279471        -1.99047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46032352     iterations=     8 aa    -0.758638        -1.37798        0.170010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88988574     iterations=     8 aa      1.81637        -2.36915        -1.08299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01057554     iterations=     9 aa    -0.994668         1.04503        -2.77720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69748245     iterations=     6 aa     -1.39231        0.365085E-01   -0.233189E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01057554     iterations=    11 aa      1.87551         1.13696       -0.236359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82791842     iterations=     8 aa      1.91348        -1.61283        0.241444    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23540536     iterations=    13 aa     -1.69121         1.18622        0.199280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73620611     iterations=    13 aa     0.650649        -3.06887        0.541569    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23540536     iterations=     9 aa     -2.02604        -1.60839         1.54134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12892503     iterations=    14 aa     -1.70087       -0.759498        -1.70452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12892503     iterations=     8 aa     -1.43063        -1.02124        -1.42563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52995813     iterations=    10 aa     0.273745        0.650450       -0.695337E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01057554     iterations=     5 aa     0.626419         2.15936        0.594987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52340123     iterations=     6 aa     -1.15308        -1.60247        -2.42729    
guidesymopt> BEST orientation guidesym value     -21.23540536     for aa      1.076234619       -0.3170602430        0.8732524826     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3788433     RMS=    0.7918839368E-02
guidesymcheck> mean and sd:         0.4070753346        0.3094899042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7473103296        1.7473103296       -3.6111124832
guidesymcheck> mean and sd:         0.4561329138        0.4151891854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.4667323741        4.2140427037       -3.6111124832
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46746 E=    -120.329334789997     steps=  112 RMS= 0.72000E-02 Markov E=    -120.378843257117     t=     2824.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46747 E=    -120.379090157338     steps=   83 RMS= 0.61443E-02 Markov E=    -120.378843257117     t=     2824.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46748 E=    -120.379097050360     steps=   78 RMS= 0.76059E-02 Markov E=    -120.379090157338     t=     2824.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46749 E=    -119.177457107375     steps=   83 RMS= 0.44462E-02 Markov E=    -120.379097050360     t=     2824.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46750 E=    -120.081751859306     steps=   75 RMS= 0.43145E-02 Markov E=    -120.379097050360     t=     2824.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46751 E=    -119.426946924678     steps=  149 RMS= 0.73171E-02 Markov E=    -120.379097050360     t=     2824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46752 E=    -119.266134383657     steps=  122 RMS= 0.76487E-02 Markov E=    -120.379097050360     t=     2824.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46753 E=    -119.510144223801     steps=  104 RMS= 0.69926E-02 Markov E=    -120.379097050360     t=     2824.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46754 E=    -119.573443054990     steps=   72 RMS= 0.65989E-02 Markov E=    -120.379097050360     t=     2824.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46755 E=    -119.405533650535     steps=  139 RMS= 0.78765E-02 Markov E=    -120.379097050360     t=     2825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46756 E=    -119.510792787905     steps=  144 RMS= 0.76768E-02 Markov E=    -120.379097050360     t=     2825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46757 E=    -120.166844822172     steps=   82 RMS= 0.65267E-02 Markov E=    -120.379097050360     t=     2825.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46758 E=    -119.447605826830     steps=  107 RMS= 0.74804E-02 Markov E=    -120.379097050360     t=     2825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46759 E=    -120.379282987257     steps=   82 RMS= 0.64257E-02 Markov E=    -120.379097050360     t=     2825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46760 E=    -119.612150182502     steps=  102 RMS= 0.55941E-02 Markov E=    -120.379282987257     t=     2825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46761 E=    -119.166204180773     steps=  102 RMS= 0.72892E-02 Markov E=    -120.379282987257     t=     2825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46762 E=    -119.588217828830     steps=  101 RMS= 0.75241E-02 Markov E=    -120.379282987257     t=     2825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46763 E=    -120.379444130782     steps=   74 RMS= 0.53821E-02 Markov E=    -120.379282987257     t=     2825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46764 E=    -119.737047936925     steps=  230 RMS= 0.55499E-02 Markov E=    -120.379444130782     t=     2825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46765 E=    -119.557099952849     steps=  100 RMS= 0.69893E-02 Markov E=    -120.379444130782     t=     2825.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46766 E=    -119.690484219388     steps=  110 RMS= 0.61460E-02 Markov E=    -120.379444130782     t=     2825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46767 E=    -120.124786822959     steps=   94 RMS= 0.58805E-02 Markov E=    -120.379444130782     t=     2825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46768 E=    -120.077690830508     steps=   63 RMS= 0.69564E-02 Markov E=    -120.379444130782     t=     2825.7
guidesymopt> initial guidesym value for identity orientation=    -20.43273276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56023744    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74320940     iterations=     7 aa     -2.52585         1.53763       -0.573265E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25728139     iterations=    11 aa     0.360012         2.18894        -1.05141    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25728139     iterations=    18 aa     0.587619       -0.941983       -0.276706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04963115     iterations=    16 aa    -0.548794        0.742026       -0.254968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48663204     iterations=     8 aa     -1.30647         1.29549       -0.762503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04963115     iterations=    15 aa    -0.849011        0.400492        0.660004    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04963115     iterations=    16 aa    -0.914425        0.281942        0.921625    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01319503     iterations=    16 aa     -1.07725        0.219558        -1.66083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48663204     iterations=     9 aa     0.471998        -1.52359        -1.67106    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25728139     iterations=    15 aa     -2.17131        -1.29565         1.53741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98710744     iterations=    21 aa     -1.02027        -1.29730        -1.03058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01319503     iterations=    13 aa     -1.80601         2.11611         1.45416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54721942     iterations=     9 aa    -0.857529         1.43244        -1.15644    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25728139     iterations=    11 aa      1.25716        0.669997E-01     1.61219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57703451     iterations=    10 aa    -0.695200       -0.233338         1.02010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54721942     iterations=     8 aa    -0.981381         1.30959       -0.999652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04963115     iterations=    17 aa      2.36065        0.961862         1.16971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04963115     iterations=    11 aa     0.143804        -2.33226       -0.757061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69485878     iterations=    11 aa     0.413448E-01     2.38052         1.81534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73263438     iterations=    20 aa      1.36478        0.403611       -0.506935    
guidesymopt> BEST orientation guidesym value     -21.25728139     for aa     -2.171309405        -1.295647822         1.537411351     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0776908     RMS=    0.6956417877E-02
guidesymcheck> mean and sd:         0.4436577137        0.3822233225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7838381055        1.7838381055       -3.6824282643
guidesymcheck> mean and sd:         0.4330806047        0.3884806419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.2554398204        4.0392779259       -3.6824282643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46769 E=    -119.449372063504     steps=   75 RMS= 0.73763E-02 Markov E=    -120.077690830508     t=     2825.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46770 E=    -119.774657906554     steps=  145 RMS= 0.62652E-02 Markov E=    -120.077690830508     t=     2825.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.35401481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21261438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21261438     iterations=    26 aa    -0.457001         1.24337         2.20672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75767816     iterations=     8 aa    -0.591698        -2.12169       -0.558556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16122821     iterations=    11 aa    -0.165584       -0.996839         1.66938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98094738     iterations=    13 aa    -0.944234         1.31788        -1.54899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16122821     iterations=     7 aa    -0.856906       -0.251694       -0.409015    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21261438     iterations=    13 aa    -0.213865        -2.24646        0.916049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98094738     iterations=    16 aa    -0.383626         2.50383         2.15201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95402376     iterations=    10 aa      2.21202       -0.258091        -1.09624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06572183     iterations=     7 aa      2.34366       -0.775375        -1.09383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16122821     iterations=    10 aa    -0.938270        0.316386        -1.53942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98094738     iterations=     8 aa     -1.37726       -0.394968        0.441248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06572183     iterations=    10 aa    -0.246732         2.39040        0.974511    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21261438     iterations=    20 aa      1.13233       -0.628585        -2.11314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16122821     iterations=    11 aa      1.57445        -2.26931        -1.30427    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27759301     iterations=    11 aa     -2.23652       -0.631719         1.24376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16122821     iterations=     8 aa      2.26651       -0.866493       -0.880331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75767816     iterations=    12 aa      2.60359        0.266312E-01     1.38149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21261438     iterations=    10 aa      1.14402       -0.227469        -1.57737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48217780     iterations=    14 aa    -0.299550         1.43304       -0.183564    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28732633     iterations=    10 aa      1.01795       -0.269494         1.05230    
guidesymopt> BEST orientation guidesym value     -21.28732633     for aa      1.017949011       -0.2694942881         1.052301682     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7746579     RMS=    0.6265189259E-02
guidesymcheck> mean and sd:         0.4371829131        0.3359987527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6496229673        1.6496229673       -3.0697597540
guidesymcheck> mean and sd:         0.4432329054        0.3558952728 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5642863121        2.4134092160       -3.7784602111
      29        1.6468801777        1.6818850673       -3.6783964287
guidesymcheck> suggest replacing atom       29 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46771 E=     -119.0988816751 steps=   79 RMS= 0.73848E-02                               t=     2826.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46772 E=     -119.9140356775 steps=   86 RMS= 0.66171E-02                               t=     2826.0
guidesymcheck> new minimum improves the energy from     -119.7746579     to     -119.9140357    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46773 E=    -119.607001208374     steps=   98 RMS= 0.72252E-02 Markov E=    -119.914035677489     t=     2826.1
guidesymopt> initial guidesym value for identity orientation=    -20.47311445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23674939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02135911     iterations=    17 aa    -0.466565         2.26104         1.16468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47232177     iterations=    10 aa     -1.47088         1.55907        0.187875E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11525654     iterations=     8 aa     0.195990         1.20569        -1.73160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92486100     iterations=    12 aa      1.72273       -0.745657       -0.532329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80463282     iterations=     9 aa     0.280979       -0.149200        0.447312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03287579     iterations=    22 aa      1.51596        -1.67983        0.668854E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03029313     iterations=     8 aa     0.641763         1.27928       -0.588684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07799985     iterations=    10 aa      1.52401       -0.159798         1.52575    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47232177     iterations=    11 aa      1.08716       -0.878362E-01     1.36368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42195080     iterations=    11 aa      1.64663        0.597279       -0.988698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68538272     iterations=     8 aa      1.85055        0.134018         1.99686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75309102     iterations=     6 aa     0.690761        0.767349        -1.87236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81257012     iterations=    12 aa    -0.753363       -0.359643        0.738208    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.47232177     iterations=    13 aa     -2.33623       -0.767593         1.22259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80463282     iterations=    14 aa     -1.30191         2.52852       -0.168469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75309102     iterations=    28 aa     0.670025        0.776103        -1.83483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73603094     iterations=     8 aa     0.999457       -0.282438       -0.795213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11525654     iterations=    17 aa     -1.20439       -0.407286         1.93718    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47232177     iterations=    21 aa      2.64487         1.39817        -1.57867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23674939     iterations=    11 aa     0.180113         1.06155         1.37117    
guidesymopt> BEST orientation guidesym value     -21.47232177     for aa     -2.336226096       -0.7675927068         1.222585536     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9140357     RMS=    0.7225163741E-02
guidesymcheck> mean and sd:         0.4056334236        0.3067024355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067454637        0.3361843176 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7454977745        2.1228779515       -3.2845465507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46774 E=    -119.377455417529     steps=   77 RMS= 0.62066E-02 Markov E=    -119.914035677489     t=     2826.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46775 E=    -119.501724352666     steps=  176 RMS= 0.37192E-02 Markov E=    -119.914035677489     t=     2826.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46776 E=    -119.718360064427     steps=  111 RMS= 0.78787E-02 Markov E=    -119.914035677489     t=     2826.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46777 E=    -120.126979728794     steps=  131 RMS= 0.60443E-02 Markov E=    -119.914035677489     t=     2826.4
guidesymopt> initial guidesym value for identity orientation=    -20.41995760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97970220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91743458     iterations=     9 aa      1.88873         1.00338       -0.314488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69313427     iterations=    15 aa     -2.35552       -0.864102         1.95267    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.35152388     iterations=    14 aa      1.24450        0.464523         2.19946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68770718     iterations=     7 aa     -1.21488        0.537318       -0.464157    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35152388     iterations=    12 aa      1.10810         2.16350        -1.27374    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24020531     iterations=     7 aa     -1.83165        0.298065       -0.476427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24020531     iterations=    10 aa      1.07537        -1.04814        -1.58765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43290641     iterations=    14 aa     0.844258       -0.722530        -1.27337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69313427     iterations=    15 aa    -0.161119E-01     1.84068       -0.440150    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35152388     iterations=    11 aa     0.614894       -0.836747       -0.989769E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82833537     iterations=     8 aa     0.335803         1.36527       -0.219679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92391757     iterations=    13 aa     -1.12560        0.232761        -1.96613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69313427     iterations=     7 aa     -1.47015         1.19325        0.793216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67744494     iterations=    10 aa     0.909518E-01     2.07803        -2.27668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66519523     iterations=     9 aa    -0.918530         1.54603        0.453275E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47593281     iterations=     8 aa     -1.96585         1.22233         1.14477    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35152388     iterations=     8 aa      1.54321         2.02555        -1.41565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77898501     iterations=     8 aa    -0.145553        -3.14814       -0.354997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82833537     iterations=     9 aa    -0.609672        -1.64339       -0.360995    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35152388     iterations=    13 aa     -2.33885       -0.512281         1.21767    
guidesymopt> BEST orientation guidesym value     -21.35152388     for aa     -2.338848960       -0.5122811530         1.217666486     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1269797     RMS=    0.6044284073E-02
guidesymcheck> mean and sd:         0.4256046780        0.3290963446 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6211753645        1.6211753645       -3.7392190988
guidesymcheck> mean and sd:         0.4103046078        0.2952998590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4290695361        1.5858604609       -3.7632552269
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46778 E=    -120.126341795260     steps=   66 RMS= 0.79547E-02 Markov E=    -120.126979728794     t=     2826.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46779 E=    -119.661559021399     steps=  132 RMS= 0.74469E-02 Markov E=    -120.126341795260     t=     2826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46780 E=    -120.198804941783     steps=   81 RMS= 0.46265E-02 Markov E=    -120.126341795260     t=     2826.6
guidesymopt> initial guidesym value for identity orientation=    -20.27402640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77585586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79446582     iterations=     8 aa    -0.924605         1.44706        -1.77817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77585586     iterations=    18 aa    -0.988371       -0.126186         1.83996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70759102     iterations=    10 aa     -2.24072       -0.134416        -1.87229    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26328476     iterations=    11 aa     0.281459         2.04157       -0.207105    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13459940     iterations=    11 aa    -0.611693        -1.16822        -2.09067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77585586     iterations=    13 aa     -1.95665        -2.00076        -1.26110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77585586     iterations=     9 aa      2.27622       -0.649327        0.590299    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13459940     iterations=    17 aa     -1.08716        -1.06253        -2.59865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78410548     iterations=    11 aa      1.08099        0.114143        -1.20163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77722166     iterations=    17 aa     -2.07508       -0.125569         1.48951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52766425     iterations=    17 aa     -2.95307       -0.230920E-01   -0.172019    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79446582     iterations=    12 aa    -0.956201        -1.24267         1.28982    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13459940     iterations=    13 aa     0.993942E-01    -1.11428        -1.09734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79446582     iterations=    10 aa     -1.26989       -0.730374        0.662154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78073332     iterations=    17 aa     -1.21997         2.20893         1.11908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78410548     iterations=    18 aa     0.106410        -2.29381        0.959229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79446582     iterations=    11 aa      1.26063        -1.47660        -1.40392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79446582     iterations=    10 aa    -0.751821         1.63941        -1.97446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78073332     iterations=     9 aa    -0.832849       -0.444249       -0.851068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77585586     iterations=    11 aa     0.734310        0.914174        -2.54781    
guidesymopt> BEST orientation guidesym value     -21.13459940     for aa     0.9939416562E-01    -1.114277021        -1.097343042     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1988049     RMS=    0.4626459660E-02
guidesymcheck> mean and sd:         0.4554602841        0.3327620105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5181251089        1.5181251089       -3.5600192797
guidesymcheck> mean and sd:         0.4472080637        0.3338184302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4990152040        1.5399870016       -3.7483925249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46781 E=    -119.528047843965     steps=  145 RMS= 0.68780E-02 Markov E=    -120.198804941783     t=     2826.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46782 E=    -119.554948396785     steps=   70 RMS= 0.62122E-02 Markov E=    -120.198804941783     t=     2826.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46783 E=    -118.530468061479     steps=  129 RMS= 0.65338E-02 Markov E=    -120.198804941783     t=     2826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46784 E=    -119.205459701495     steps=   95 RMS= 0.48646E-02 Markov E=    -120.198804941783     t=     2826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46785 E=    -120.196956586288     steps=   55 RMS= 0.78607E-02 Markov E=    -120.198804941783     t=     2826.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46786 E=    -119.110407829657     steps=  136 RMS= 0.53159E-02 Markov E=    -120.196956586288     t=     2827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46787 E=    -120.197740423623     steps=   52 RMS= 0.74919E-02 Markov E=    -120.196956586288     t=     2827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46788 E=    -119.425503448228     steps=  100 RMS= 0.52693E-02 Markov E=    -120.197740423623     t=     2827.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46789 E=    -119.839053472137     steps=   79 RMS= 0.55689E-02 Markov E=    -120.197740423623     t=     2827.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46790 E=    -119.386283388779     steps=   92 RMS= 0.61274E-02 Markov E=    -120.197740423623     t=     2827.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46791 E=    -119.838083930736     steps=  138 RMS= 0.53985E-02 Markov E=    -120.197740423623     t=     2827.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46792 E=    -120.198320138104     steps=   56 RMS= 0.75444E-02 Markov E=    -120.197740423623     t=     2827.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46793 E=    -118.454687767777     steps=   87 RMS= 0.58364E-02 Markov E=    -120.198320138104     t=     2827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46794 E=    -119.888005671894     steps=   78 RMS= 0.59434E-02 Markov E=    -120.198320138104     t=     2827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46795 E=    -119.344698854965     steps=  115 RMS= 0.78645E-02 Markov E=    -120.198320138104     t=     2827.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46796 E=    -119.312959571811     steps=   74 RMS= 0.62714E-02 Markov E=    -120.198320138104     t=     2827.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46797 E=    -119.337726193250     steps=  161 RMS= 0.64172E-02 Markov E=    -120.198320138104     t=     2827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46798 E=    -119.685414260759     steps=   92 RMS= 0.70560E-02 Markov E=    -120.198320138104     t=     2827.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46799 E=    -119.791623140813     steps=  109 RMS= 0.70590E-02 Markov E=    -120.198320138104     t=     2827.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46800 E=    -119.387874885828     steps=   61 RMS= 0.67231E-02 Markov E=    -120.198320138104     t=     2827.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46801 E=    -119.396435963665     steps=  107 RMS= 0.74893E-02 Markov E=    -120.198320138104     t=     2827.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46802 E=    -119.968509074643     steps=  157 RMS= 0.61185E-02 Markov E=    -120.198320138104     t=     2827.9
guidesymopt> initial guidesym value for identity orientation=    -20.18983083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04953830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27106506     iterations=    19 aa     0.217003         2.23597        -2.06885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52588208     iterations=    13 aa     -1.42869       -0.209963E-03   -0.137106    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52588208     iterations=     9 aa      1.65284       -0.591831       -0.629810    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04953830     iterations=     8 aa    -0.226256E-01    -1.05985        -1.32055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35301629     iterations=    21 aa      2.68101         1.67452       -0.479683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34437370     iterations=    10 aa    -0.510349         1.47651        -2.11344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63075516     iterations=    10 aa    -0.711002E-01     2.35479         1.10437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52786816     iterations=    11 aa     -1.63026        -1.92626        -1.46279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27106506     iterations=     8 aa     -1.62519       -0.487786        0.685275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18712273     iterations=     9 aa    -0.154722E-01    -2.29308        0.337484    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04953830     iterations=    14 aa      1.10785        0.258934E-01     1.62556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30816473     iterations=     8 aa      1.05968        0.395994        0.900254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39852322     iterations=    13 aa     0.273603         1.87522       -0.681882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21664108     iterations=     8 aa     -1.04671        -1.81788       -0.627096E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35301629     iterations=    10 aa     0.125665       -0.285277       -0.647972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59121020     iterations=     9 aa    -0.744837        -1.50781       -0.433242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30816473     iterations=     7 aa     -1.57407         1.44525       -0.727922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55102504     iterations=    11 aa     -2.05251         1.68762        -1.33045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55102504     iterations=    17 aa     -1.76221         2.19334        -1.43375    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04953830     iterations=    11 aa     0.961121       -0.341192        0.968331    
guidesymopt> BEST orientation guidesym value     -21.04953830     for aa     -2.385920873       -0.6241101347         1.181618928     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9685091     RMS=    0.6118516570E-02
guidesymcheck> mean and sd:         0.4405910846        0.3007982595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4179298503        0.2843624684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3811933546        1.8714083784       -3.5328663683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46803 E=    -118.122375743390     steps=   94 RMS= 0.73430E-02 Markov E=    -119.968509074643     t=     2828.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46804 E=    -120.138928903811     steps=  124 RMS= 0.79934E-02 Markov E=    -119.968509074643     t=     2828.1
guidesymopt> initial guidesym value for identity orientation=    -19.93867519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36725215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16603129     iterations=    10 aa    -0.362314       -0.482622         2.68129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11421214     iterations=    11 aa     -1.82381        -1.24780        -1.29065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11421214     iterations=     9 aa     0.274238        -1.93000        0.102400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98873399     iterations=    10 aa     -1.30431         1.44358         2.53888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16603129     iterations=    21 aa    -0.180449        0.440157        -1.45324    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87288052     iterations=     7 aa     -1.77182         1.23301        0.348862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26634614     iterations=    14 aa     -1.10512       -0.532318         2.27953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98873399     iterations=    13 aa      1.19957        -1.52863        -2.53591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04126222     iterations=     8 aa    -0.116425        0.908581         2.29730    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00828829     iterations=     8 aa      1.77060         2.50316        0.544565E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18782287     iterations=    14 aa     -1.11956       -0.914616        0.800847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00828829     iterations=     8 aa    -0.715812E-01    0.981855E-01    -2.90586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00828829     iterations=    10 aa      1.45246         2.70549        0.682646E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87252894     iterations=    11 aa     0.220653       -0.488129       -0.155876E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06758697     iterations=     8 aa     -1.48519        0.152314       -0.107463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26634614     iterations=    14 aa     0.273786         1.08082        -1.84197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31920673     iterations=    14 aa     -1.74755        0.892214       -0.291927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07602435     iterations=     9 aa    -0.697846E-01    -3.15158        0.422027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83415195     iterations=     9 aa     -1.01397         2.63448       -0.622486    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87288052     iterations=     9 aa     0.531286       -0.853230       -0.195348    
guidesymopt> BEST orientation guidesym value     -20.87288052     for aa     -1.771819782         1.233014373        0.3488616005     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1389289     RMS=    0.7993427472E-02
guidesymcheck> mean and sd:         0.4645924568        0.3819551478 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.6510339819        1.6510339819       -3.8365473648
      41        1.8674583960        1.8674583960       -3.7089634887
guidesymcheck> suggest replacing atom       41 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46805 E=     -119.2006247286 steps=   97 RMS= 0.64427E-02                               t=     2828.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46806 E=     -119.8745989701 steps=  104 RMS= 0.63511E-02                               t=     2828.2
guidesymcheck> mean and sd:         0.4448696609        0.3198823462 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46807 E=    -118.998487568114     steps=  161 RMS= 0.64700E-02 Markov E=    -120.138928903811     t=     2828.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46808 E=    -119.652184342102     steps=  118 RMS= 0.79473E-02 Markov E=    -120.138928903811     t=     2828.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46809 E=    -119.540378449162     steps=   82 RMS= 0.56313E-02 Markov E=    -120.138928903811     t=     2828.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46810 E=    -119.366766106397     steps=   86 RMS= 0.73993E-02 Markov E=    -120.138928903811     t=     2828.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46811 E=    -119.744252587068     steps=   64 RMS= 0.69304E-02 Markov E=    -120.138928903811     t=     2828.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46812 E=    -119.557280853071     steps=  107 RMS= 0.56285E-02 Markov E=    -120.138928903811     t=     2828.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46813 E=    -119.551055708092     steps=   73 RMS= 0.76036E-02 Markov E=    -120.138928903811     t=     2828.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46814 E=    -119.749610287806     steps=  143 RMS= 0.79253E-02 Markov E=    -120.138928903811     t=     2828.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46815 E=    -119.925088071745     steps=   77 RMS= 0.72819E-02 Markov E=    -120.138928903811     t=     2828.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46816 E=    -119.527306228735     steps=  111 RMS= 0.70508E-02 Markov E=    -120.138928903811     t=     2828.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46817 E=    -118.172064232180     steps=  106 RMS= 0.79208E-02 Markov E=    -120.138928903811     t=     2828.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46818 E=    -118.846696849451     steps=   91 RMS= 0.55339E-02 Markov E=    -120.138928903811     t=     2829.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46819 E=    -119.707323090315     steps=  101 RMS= 0.50381E-02 Markov E=    -120.138928903811     t=     2829.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46820 E=    -120.327754556034     steps=   91 RMS= 0.64873E-02 Markov E=    -120.138928903811     t=     2829.1
guidesymopt> initial guidesym value for identity orientation=    -20.03434732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00602648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99646698     iterations=    16 aa     0.180285        -1.07779        0.168394    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00602648     iterations=    20 aa     -2.10525        0.735759        0.649655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19642783     iterations=    12 aa    -0.900695        -1.53195         1.67045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98451052     iterations=     8 aa     0.293658        0.770720E-01    -2.98235    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00602648     iterations=    15 aa    -0.202436        -1.08653        -1.53913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37558259     iterations=    21 aa    -0.368094E-01     1.52128        0.243571    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00602648     iterations=    10 aa    -0.719646        -1.05494        -2.26173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17233412     iterations=    14 aa     -2.86278        0.220763        0.182536E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18444563     iterations=     9 aa     -1.41896       -0.351254       -0.949693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14566098     iterations=    10 aa     0.635687       -0.563895        -2.34163    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00602648     iterations=    14 aa     0.839610       -0.549595        0.603319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36770834     iterations=     8 aa     -1.67389        -1.33337         1.18439    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00602648     iterations=    12 aa     0.119711        -1.02690       -0.998405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34228448     iterations=     8 aa     -1.20361        -1.82398        0.269175    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00602648     iterations=    11 aa     -2.28452        -1.39244         1.42911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39834327     iterations=    13 aa      1.49390        -1.44283        0.180534E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19642783     iterations=    14 aa    -0.442620        -2.40383        -2.26960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36770834     iterations=     9 aa     0.545446        -1.25781        -1.56087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36770834     iterations=    10 aa    -0.122877        -1.63154        -2.32813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93232727     iterations=     8 aa    -0.586321       -0.437632        -2.60051    
guidesymopt> BEST orientation guidesym value     -21.00602648     for aa     -2.395052909       -0.7168544069         1.252684691     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3277546     RMS=    0.6487321524E-02
guidesymcheck> mean and sd:         0.4674056002        0.3967359231 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7132781893        1.7132781893       -3.7002815449
guidesymcheck> mean and sd:         0.4280983260        0.3127077143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.3827243613        2.0003899404       -3.9463210819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46821 E=    -119.768755706300     steps=   81 RMS= 0.63552E-02 Markov E=    -120.327754556034     t=     2829.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46822 E=    -120.327901931329     steps=   63 RMS= 0.62183E-02 Markov E=    -120.327754556034     t=     2829.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46823 E=    -119.065036643888     steps=  144 RMS= 0.75762E-02 Markov E=    -120.327901931329     t=     2829.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46824 E=    -119.909337611844     steps=  143 RMS= 0.62012E-02 Markov E=    -120.327901931329     t=     2829.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46825 E=    -119.180342573634     steps=  182 RMS= 0.72987E-02 Markov E=    -120.327901931329     t=     2829.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46826 E=    -120.144811134318     steps=   89 RMS= 0.56687E-02 Markov E=    -120.327901931329     t=     2829.5
guidesymopt> initial guidesym value for identity orientation=    -20.21462848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92780337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92442420     iterations=    18 aa      2.05809        0.384660       -0.536992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73436205     iterations=    12 aa    -0.444060         2.16779       -0.525812    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92780337     iterations=    19 aa    -0.716820       -0.654630       -0.152291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92442420     iterations=    14 aa    -0.461373         2.32595         1.31254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54162372     iterations=     8 aa     -2.15779        -1.03465       -0.376162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60279303     iterations=    16 aa     -1.53725         1.09588        -2.19106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73436205     iterations=     7 aa    -0.486532         2.15437       -0.503632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60279303     iterations=     7 aa      1.35826         1.08035       -0.170146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73436205     iterations=     9 aa     -2.25203        0.398936        0.811502    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50878466     iterations=     7 aa    -0.123047        -2.01168        0.241439    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92780337     iterations=     9 aa     -1.12970        0.279397        -1.93274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61821322     iterations=    13 aa      2.13690        0.486098         2.29868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47263812     iterations=    17 aa      2.40654        -1.79431        0.919466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54162372     iterations=    12 aa     0.921312       -0.590906        -2.62361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07142880     iterations=     9 aa     -1.51093        -1.88420       -0.428689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54162372     iterations=     9 aa      1.12840        -2.40757         1.00813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54162372     iterations=    11 aa     -2.39551         1.38847        -1.11577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43723153     iterations=     8 aa     -1.49478       -0.901060E-01    0.136724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80503845     iterations=     7 aa    -0.254435E-01     1.03248        -1.55409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92442420     iterations=    12 aa     -2.12068         1.95310         1.71447    
guidesymopt> BEST orientation guidesym value     -20.92780337     for aa      2.194052728        0.5104911474       -0.6643952459     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1448111     RMS=    0.5668730979E-02
guidesymcheck> mean and sd:         0.4885663966        0.3551813568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7198300414        1.7198300414       -3.1864831376
guidesymcheck> mean and sd:         0.4652226091        0.3213833467 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4930928599        1.8234659268       -2.8146157934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46827 E=    -118.900979646629     steps=  162 RMS= 0.56379E-02 Markov E=    -120.144811134318     t=     2829.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46828 E=    -120.163655344205     steps=   65 RMS= 0.58161E-02 Markov E=    -120.144811134318     t=     2829.7
guidesymopt> initial guidesym value for identity orientation=    -20.22807933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70581107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43266190     iterations=     7 aa     0.446533E-01    0.869925         1.87952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42690288     iterations=     8 aa     0.168713         1.15666       -0.511839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83230571     iterations=    10 aa     -1.11167        0.732101E-01    -1.60122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55901777     iterations=    11 aa     0.544597        0.617635        0.139370E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70581107     iterations=     9 aa     -1.04170        -2.22097        -1.35235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66580971     iterations=    11 aa      1.96543        -1.01939        0.233453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70581107     iterations=    14 aa     -1.13914        -1.04625         2.64023    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83230571     iterations=    20 aa     0.613101        -1.11622         2.25817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38133680     iterations=    10 aa     0.511710        -1.15286         1.30144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51507512     iterations=     6 aa     0.143276        -1.25630        -1.03048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81344875     iterations=    12 aa      1.73574        -1.92793        -1.54973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29756306     iterations=    10 aa     0.539873         1.10663         1.24785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55901777     iterations=    13 aa     -2.42638         1.16267        -1.12811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66580971     iterations=    11 aa     -1.03567       -0.146607         1.52286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50057154     iterations=     9 aa      1.11563       -0.943008       -0.952342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36711719     iterations=    12 aa     0.426065         1.88054       -0.965258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54411745     iterations=    11 aa     -1.61475       -0.817399        -1.40499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81344875     iterations=    14 aa     -1.84685         2.09185         1.66881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31255348     iterations=     6 aa     -2.76013        0.206071        0.706397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66580971     iterations=    19 aa    -0.981289        -2.39421        -1.25190    
guidesymopt> BEST orientation guidesym value     -20.83230571     for aa     -1.111667839        0.7321011390E-01    -1.601216549     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1636553     RMS=    0.5816134151E-02
guidesymcheck> mean and sd:         0.4815533435        0.3499468120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6120813735        1.6120813735       -3.0914866319
guidesymcheck> mean and sd:         0.5047593832        0.3758173547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7112948797        2.7718404978       -3.1542286163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46829 E=    -118.558411977021     steps=   92 RMS= 0.58434E-02 Markov E=    -120.163655344205     t=     2829.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46830 E=    -119.696068505236     steps=  108 RMS= 0.67556E-02 Markov E=    -120.163655344205     t=     2829.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46831 E=    -119.163439562835     steps=  195 RMS= 0.76420E-02 Markov E=    -120.163655344205     t=     2829.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46832 E=    -119.269126844727     steps=  157 RMS= 0.62804E-02 Markov E=    -120.163655344205     t=     2830.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46833 E=    -119.482318034634     steps=   96 RMS= 0.74996E-02 Markov E=    -120.163655344205     t=     2830.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46834 E=    -119.415523081825     steps=  104 RMS= 0.63732E-02 Markov E=    -120.163655344205     t=     2830.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46835 E=    -118.999694790517     steps=  104 RMS= 0.78931E-02 Markov E=    -120.163655344205     t=     2830.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46836 E=    -119.648521181878     steps=   71 RMS= 0.61157E-02 Markov E=    -120.163655344205     t=     2830.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46837 E=    -119.563994861083     steps=   90 RMS= 0.67789E-02 Markov E=    -120.163655344205     t=     2830.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46838 E=    -119.910120603605     steps=   74 RMS= 0.77314E-02 Markov E=    -120.163655344205     t=     2830.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46839 E=    -120.032604849806     steps=  102 RMS= 0.58713E-02 Markov E=    -120.163655344205     t=     2830.4
guidesymopt> initial guidesym value for identity orientation=    -20.54249209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04619951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66801927     iterations=    18 aa    -0.153639        0.966608        -1.21881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76060669     iterations=    23 aa      1.04254        -1.37958        0.812493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76060669     iterations=     9 aa     -1.65952        -1.04949        -1.60553    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61813004     iterations=    13 aa     0.545921        -1.91900       -0.489102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65377902     iterations=    14 aa      1.69984        -1.23079        -1.67525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84905313     iterations=    11 aa      1.15015        0.507584         2.35456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65085393     iterations=     8 aa     -1.42357         1.78671         1.86398    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72610387     iterations=    14 aa     0.610796       -0.966856       -0.154032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61628149     iterations=    10 aa      1.63341        -1.27339        0.515287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57592180     iterations=    10 aa     -1.91455       -0.484654       -0.768285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49585934     iterations=    10 aa     0.522182         1.41097         2.27901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46797573     iterations=    10 aa     -1.20338       -0.375141        -2.78063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34206357     iterations=     8 aa      1.30440        0.133250        -1.84524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66801927     iterations=    19 aa    -0.767051        0.504071        0.321943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47050257     iterations=    12 aa     -1.80987         1.24997       -0.659820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46797573     iterations=     9 aa      2.20392         1.45569        -1.13131    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08341094     iterations=    14 aa      1.55808         1.53060       -0.201862E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62315052     iterations=    11 aa      1.80112        0.641781         2.31000    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08341094     iterations=    15 aa     -1.09894        0.667630        -2.41174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79363177     iterations=     9 aa     0.425137        -2.35463        0.970831    
guidesymopt> BEST orientation guidesym value     -21.08341094     for aa     -1.098940598        0.6676303677        -2.411736346     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0326048     RMS=    0.5871307845E-02
guidesymcheck> mean and sd:         0.4442700799        0.3321767604 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6905800621        1.6905800621       -3.2807143740
guidesymcheck> mean and sd:         0.4410524793        0.3351878129 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5207318322        2.2488862941       -3.1906430086
      42        1.5558808549        2.0572455959       -3.9468018603
guidesymcheck> suggest replacing atom       42 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46840 E=     -119.7894492307 steps=  109 RMS= 0.66365E-02                               t=     2830.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46841 E=     -118.8712494768 steps=   65 RMS= 0.57217E-02                               t=     2830.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46842 E=    -119.911991001630     steps=  157 RMS= 0.75978E-02 Markov E=    -120.032604849806     t=     2830.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46843 E=    -118.964197106644     steps=  130 RMS= 0.72088E-02 Markov E=    -120.032604849806     t=     2830.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46844 E=    -118.433786614226     steps=  132 RMS= 0.74754E-02 Markov E=    -120.032604849806     t=     2830.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46845 E=    -120.029789558391     steps=   97 RMS= 0.72001E-02 Markov E=    -120.032604849806     t=     2830.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46846 E=    -120.126192907772     steps=   60 RMS= 0.68264E-02 Markov E=    -120.029789558391     t=     2830.9
guidesymopt> initial guidesym value for identity orientation=    -20.32512667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79255665    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79287275     iterations=     9 aa    -0.668181        -1.72554       -0.890501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53960930     iterations=    11 aa      1.13863        -2.94048       -0.292028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52003463     iterations=     7 aa      1.34674         1.74303        -1.23357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55431224     iterations=    16 aa     -1.05029        -1.79426       -0.977967E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57998070     iterations=    11 aa    -0.944156         1.87729         1.62621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53267120     iterations=    25 aa     -2.08893         1.70480        0.424500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60847515     iterations=    13 aa      1.85823         1.17001         1.16928    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14518961     iterations=    11 aa     0.833810        -1.08254         2.55722    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14518961     iterations=    11 aa     0.950489         1.97571        0.374919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57998070     iterations=     7 aa      1.12584         1.34076        0.330079E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87869450     iterations=    12 aa     -1.41591        -1.11100        -1.71402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44046551     iterations=     9 aa     -1.64300         1.47688        -1.29476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53960930     iterations=     8 aa    -0.743902         2.98986        0.278220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79255665     iterations=     9 aa     -1.28112        0.139251         1.70902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90618064     iterations=    10 aa     -1.39019        -1.77005        0.223963E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14518961     iterations=    19 aa     0.941383        -1.05906         2.67096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46043030     iterations=    20 aa      2.22979        -1.61422        0.173668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87869450     iterations=    29 aa      1.24456         1.35821        -1.40943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59515362     iterations=    10 aa     0.642549        0.839852         1.78841    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14518961     iterations=    13 aa    -0.861259       -0.480187       -0.523438    
guidesymopt> BEST orientation guidesym value     -21.14518961     for aa    -0.8612588779       -0.4801871129       -0.5234384945     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1261929     RMS=    0.6826409283E-02
guidesymcheck> mean and sd:         0.4567500901        0.3534997892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.1356647988        2.1356647988       -3.3320507585
guidesymcheck> mean and sd:         0.4794887955        0.3330121767 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5342375292        1.8842798207       -3.1768318128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46847 E=    -119.715392442149     steps=   85 RMS= 0.73813E-02 Markov E=    -120.126192907772     t=     2831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46848 E=    -119.955733483326     steps=   64 RMS= 0.64245E-02 Markov E=    -120.126192907772     t=     2831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46849 E=    -119.610024544793     steps=  126 RMS= 0.70264E-02 Markov E=    -120.126192907772     t=     2831.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46850 E=    -120.066049284571     steps=   63 RMS= 0.75458E-02 Markov E=    -120.126192907772     t=     2831.1
guidesymopt> initial guidesym value for identity orientation=    -20.25904153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77505953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75961010     iterations=    15 aa     0.847064        -2.06513        0.983892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64476062     iterations=     9 aa     -1.94395        0.894552         1.56689    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95942089     iterations=    11 aa     0.972050         1.48676        -1.16472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64476062     iterations=    18 aa     0.683374         1.69400       -0.500675    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96662312     iterations=    12 aa    -0.491763        -2.46325        -1.17349    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96662312     iterations=    22 aa      1.09482        -1.95746       -0.496445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68125136     iterations=    11 aa     0.583220         1.15584        0.469124    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17845298     iterations=    10 aa      1.15229         1.85677        0.240155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10347683     iterations=     6 aa    -0.763455        -1.01096        -2.70074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53735095     iterations=    16 aa     -1.46378         1.46603       -0.767923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57260531     iterations=    10 aa    -0.203103        0.287423E-01   -0.941343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10347683     iterations=    14 aa    -0.306982         2.35915       -0.722185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68125136     iterations=    13 aa     -2.02744         1.12614        -1.68064    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17845298     iterations=     9 aa     -1.09285        0.964513E-01    -1.62799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50273060     iterations=    15 aa     -1.37497        0.740299        -1.16613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10347683     iterations=     9 aa    -0.656540E-01   -0.995072        -1.67488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64004581     iterations=    17 aa     -1.74471        0.676029         1.06250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96662312     iterations=    10 aa      2.07628       -0.764491        0.290067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98540585     iterations=    21 aa     0.719704        0.360293        -1.12773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77505953     iterations=     8 aa      2.25067       -0.249295         1.19654    
guidesymopt> BEST orientation guidesym value     -21.17845298     for aa      1.152289449         1.856765559        0.2401548587     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0660493     RMS=    0.7545817396E-02
guidesymcheck> mean and sd:         0.4582952931        0.3012947090 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4479589532        0.3025945616 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.3898392563        1.8644769604       -3.3904981067
      31        1.4461577529        1.9094480358       -3.3882009472
guidesymcheck> suggest replacing atom       31 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46851 E=     -118.6951580799 steps=   63 RMS= 0.63803E-02                               t=     2831.2
guidesymcheck> suggest replacing atom        7 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46852 E=     -119.0876312838 steps=   73 RMS= 0.76591E-02                               t=     2831.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46853 E=    -119.134710324531     steps=   91 RMS= 0.58377E-02 Markov E=    -120.066049284571     t=     2831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46854 E=    -119.492669362891     steps=   90 RMS= 0.76917E-02 Markov E=    -120.066049284571     t=     2831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46855 E=    -120.098087486347     steps=   81 RMS= 0.63531E-02 Markov E=    -120.066049284571     t=     2831.4
guidesymopt> initial guidesym value for identity orientation=    -20.39770517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98252656    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94576460     iterations=    10 aa      1.59071        -1.00709         1.34183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83303834     iterations=     7 aa     0.346222        0.863310E-01    -1.25938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96720924     iterations=    17 aa     0.500020        -2.28449       -0.780165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79633853     iterations=    11 aa      1.12940        0.616907       -0.554953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89263468     iterations=    14 aa     -1.04192        0.443420        0.596678    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16727170     iterations=    13 aa      2.18889        -1.53962        -1.34405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79633853     iterations=    14 aa    -0.886342         1.39358         2.17483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14312746     iterations=    11 aa     0.247920        0.866983        0.738087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86803096     iterations=    12 aa     0.798908        -1.85378       -0.816176E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98252656     iterations=    15 aa     0.678510         1.88405        0.109099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94576460     iterations=     9 aa     0.565014         1.39591       -0.761242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57112638     iterations=    12 aa    -0.324952       -0.721132       -0.547266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70355570     iterations=    12 aa    -0.565175        -2.26589         1.95101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70355570     iterations=     8 aa    -0.255501        -2.46005         2.06812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56040826     iterations=     9 aa     0.837800        0.904704        0.894223    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16727170     iterations=     8 aa      2.36621       -0.775967        -1.13640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14263446     iterations=     8 aa     -2.25825        0.562774        0.483559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48283353     iterations=     7 aa      1.34613        -1.22946         1.72413    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16727170     iterations=    18 aa     0.379704         2.25243        0.664548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63277392     iterations=    11 aa     -1.19546       -0.448103E-01    0.766882    
guidesymopt> BEST orientation guidesym value     -21.16727170     for aa      2.366205651       -0.7759674152        -1.136398822     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0980875     RMS=    0.6353142297E-02
guidesymcheck> mean and sd:         0.4705354448        0.3099666725 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4445619932        1.4445619932       -3.8133131397
guidesymcheck> mean and sd:         0.4526522558        0.2862324824 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3837569941        1.7038694397       -3.5306117537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46856 E=    -118.869037391973     steps=   70 RMS= 0.63909E-02 Markov E=    -120.098087486347     t=     2831.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46857 E=    -119.517725162097     steps=  129 RMS= 0.64619E-02 Markov E=    -120.098087486347     t=     2831.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46858 E=    -119.040374628611     steps=   78 RMS= 0.41021E-02 Markov E=    -120.098087486347     t=     2831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46859 E=    -119.009961052171     steps=  110 RMS= 0.49842E-02 Markov E=    -120.098087486347     t=     2831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46860 E=    -119.893254318206     steps=   85 RMS= 0.75624E-02 Markov E=    -120.098087486347     t=     2831.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46861 E=    -119.060697256694     steps=  152 RMS= 0.78204E-02 Markov E=    -120.098087486347     t=     2831.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46862 E=    -120.021687102155     steps=  143 RMS= 0.79003E-02 Markov E=    -120.098087486347     t=     2831.9
guidesymopt> initial guidesym value for identity orientation=    -21.13046391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44759360    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.61072472     iterations=    32 aa     -1.69190        -2.59748         1.32178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06508684     iterations=     6 aa     -2.41547        0.158421E-01    -1.67125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.51926267     iterations=    12 aa    -0.599837        0.678749       -0.442181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.36888808     iterations=    12 aa    -0.380187        -1.24970        -2.35859    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.61072472     iterations=    15 aa     0.773486       -0.373687        0.773846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15526092     iterations=     8 aa      1.11382         1.42828         1.63180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.35235768     iterations=     8 aa    -0.929676E-01    0.142839        -1.95113    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.61072472     iterations=    14 aa     0.977263        0.147240         1.88548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.29275745     iterations=     9 aa     0.756159        -1.45045        0.605696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24242944     iterations=     6 aa     -1.76110         1.61427         1.55746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.31139660     iterations=     9 aa     0.314503         2.60572        0.627319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.42543114     iterations=    14 aa    -0.749992E-01     2.10119         1.18815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.54878374     iterations=     9 aa    -0.570815       -0.856506        0.426798    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.61072472     iterations=    19 aa     0.620451       -0.563535        0.234137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.44370045     iterations=    12 aa     0.295746        -2.45436        0.664267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94459361     iterations=    17 aa      1.27848       -0.601903        0.111264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07307426     iterations=    11 aa    -0.704351        0.452805        -1.44726    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.61072472     iterations=    14 aa     0.730706         2.42151       -0.946781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.51926267     iterations=    12 aa    -0.602378        0.676133       -0.434708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06523085     iterations=     8 aa     -1.85630       -0.493570        0.783331    
guidesymopt> BEST orientation guidesym value     -21.61072472     for aa     -1.691904876        -2.597483538         1.321780682     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0216871     RMS=    0.7900262682E-02
guidesymcheck> mean and sd:         0.4310312625        0.3157476052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4974578493        1.4974578493       -3.6631302963
guidesymcheck> mean and sd:         0.4364175376        0.3256360747 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.4919516896        1.8375230167       -3.4334338214
      24        1.6370808925        2.8797605042       -2.7592441592
guidesymcheck> suggest replacing atom       24 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46863 E=     -119.5649905413 steps=   81 RMS= 0.69430E-02                               t=     2832.0
guidesymcheck> suggest replacing atom       31 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46864 E=     -118.9233927953 steps=   69 RMS= 0.71633E-02                               t=     2832.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46865 E=    -119.062746499564     steps=  179 RMS= 0.69664E-02 Markov E=    -120.021687102155     t=     2832.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46866 E=    -119.590730065272     steps=  123 RMS= 0.65148E-02 Markov E=    -120.021687102155     t=     2832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46867 E=    -118.958432223039     steps=  136 RMS= 0.53247E-02 Markov E=    -120.021687102155     t=     2832.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46868 E=    -120.560761334958     steps=  129 RMS= 0.64515E-02 Markov E=    -120.021687102155     t=     2832.3
guidesymopt> initial guidesym value for identity orientation=    -20.76354537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42292647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.40224312     iterations=    14 aa      1.41025        -1.82774       -0.227853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86730294     iterations=    12 aa    -0.137038        0.575257E-01    -1.61225    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43953398     iterations=    13 aa     -2.29845         1.52394        -1.28025    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43953398     iterations=    12 aa    -0.116456        -2.35986        0.673679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79659077     iterations=     9 aa     0.585370         1.00063         1.87826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92313827     iterations=    23 aa     0.304404         1.24294         1.47540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86730294     iterations=    10 aa      2.79051        -1.22515       -0.148919    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69531426     iterations=    10 aa      2.43288         1.68598        0.387048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.42292647     iterations=    20 aa    -0.222707         2.23988         1.08096    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75844096     iterations=     8 aa    -0.372796E-01    -1.60005        -2.05140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.40224312     iterations=    17 aa      2.22671         1.46716         1.14466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.41160158     iterations=    20 aa     -1.20801       -0.216971       -0.953159    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.60987647     iterations=    12 aa    -0.318819        -1.00257        -1.90167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.40224312     iterations=    16 aa    -0.618476        -2.50555        -1.04302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.40224312     iterations=    10 aa    -0.590132        0.605127       -0.199329    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.60987647     iterations=     8 aa     0.291252       -0.859709       -0.736803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86730294     iterations=    14 aa     -2.81483        -1.67097       -0.273411E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.60987647     iterations=     9 aa    -0.992937         2.04366       -0.286808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.42292647     iterations=    15 aa     -2.43957         1.59548         1.71915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.40224312     iterations=    10 aa    -0.317464        0.820168       -0.955881    
guidesymopt> BEST orientation guidesym value     -21.60987647     for aa    -0.3188193145        -1.002567003        -1.901667127     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5607613     RMS=    0.6451507457E-02
guidesymcheck> mean and sd:         0.4051404533        0.3083553311 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5038040006        1.5038040006       -3.5893950622
guidesymcheck> mean and sd:         0.3987023889        0.3009700700 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.3754470579        2.8792510585       -3.5893950622
       2        1.3777394502        1.9566174721       -3.4670383019
guidesymcheck> suggest replacing atom        2 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46869 E=     -120.2250191064 steps=   93 RMS= 0.72397E-02                               t=     2832.4
guidesymcheck> suggest replacing atom       55 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46870 E=     -120.4476508057 steps=  113 RMS= 0.64323E-02                               t=     2832.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46871 E=    -120.704386586667     steps=  102 RMS= 0.66195E-02 Markov E=    -120.560761334958     t=     2832.5
guidesymopt> initial guidesym value for identity orientation=    -20.75935063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78428266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84718280     iterations=    10 aa    -0.777209E-01    -1.18247        0.795520    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94527411     iterations=    10 aa      1.56948       -0.286813E-01    0.655306E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78428266     iterations=     9 aa     0.846822E-02    0.609179E-01    -2.85245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72774871     iterations=     9 aa     0.188136E-01    -1.13839        -2.08679    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36258879     iterations=    14 aa    -0.856650        -1.17219        -2.42922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06450110     iterations=    16 aa      2.09537        0.399717       -0.655681    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49271611     iterations=    18 aa     0.923274       -0.258047         1.09260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73183595     iterations=    19 aa     0.531143E-01    -1.18373         2.39273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06450110     iterations=    17 aa      2.21943       -0.654868        -1.17446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.36258879     iterations=    11 aa      1.08717       -0.263508         1.03366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64410585     iterations=     9 aa     -1.92822       -0.490983       -0.407962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86943184     iterations=     9 aa      1.53007        -1.36196        -1.27436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51660401     iterations=    10 aa      1.24300        -1.18368         1.68086    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.49271611     iterations=    18 aa      1.01819       -0.136098E-01     1.56683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56048200     iterations=     8 aa     -1.22512         1.12463        0.920915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78428266     iterations=    13 aa      1.85255         2.51825        0.626202E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59932637     iterations=     7 aa     0.494385        0.342847        -1.89823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94527411     iterations=     8 aa      1.44631       -0.687341       -0.600274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47475474     iterations=     9 aa    -0.640547E-01   -0.538239         2.23846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52405985     iterations=     8 aa     -2.00337       -0.577248        -1.73766    
guidesymopt> BEST orientation guidesym value     -21.49271611     for aa     0.9232744738       -0.2580468626         1.092602381     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7043866     RMS=    0.6619472902E-02
guidesymcheck> mean and sd:         0.4297537183        0.3620641249 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4142235457        0.3325792859 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46872 E=    -120.027466616176     steps=   71 RMS= 0.64872E-02 Markov E=    -120.704386586667     t=     2832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46873 E=    -120.706983364600     steps=   56 RMS= 0.62142E-02 Markov E=    -120.704386586667     t=     2832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46874 E=    -120.333583983323     steps=  100 RMS= 0.63980E-02 Markov E=    -120.706983364600     t=     2832.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46875 E=    -120.219397659881     steps=   71 RMS= 0.58108E-02 Markov E=    -120.706983364600     t=     2832.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46876 E=    -120.697746278569     steps=   75 RMS= 0.73290E-02 Markov E=    -120.706983364600     t=     2832.8
guidesymopt> initial guidesym value for identity orientation=    -20.72647072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18020221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94145879     iterations=     7 aa     0.702012         1.86690         1.91371    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36480453     iterations=    12 aa     0.469284       -0.791606       -0.302271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17847283     iterations=    15 aa      2.03254         1.63583         1.20810    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36480453     iterations=    18 aa    -0.462243E-01   -0.999939        -1.37452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75095610     iterations=    13 aa     0.463666        0.880971         1.12274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17847283     iterations=     8 aa     0.599014E-01     1.07731        -1.91672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94145879     iterations=     9 aa      1.42725        0.854761        0.975655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86446746     iterations=    12 aa      1.58576         1.63395        0.533096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09007605     iterations=    17 aa     -2.07824         1.83855         1.61656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88900000     iterations=    14 aa     0.458831E-01    0.824208         1.89213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78595245     iterations=    12 aa     -3.10456        0.173233        0.102177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18020221     iterations=     7 aa      1.01095        0.360952E-01    -1.55637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09007605     iterations=    22 aa    -0.621096         2.27215         1.20020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09007605     iterations=    18 aa     -1.18513        0.110070        -1.55770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09007605     iterations=    13 aa     -1.19104        0.773244        -2.37423    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36480453     iterations=    18 aa    -0.685587E-01    -1.00407        -1.41459    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36480453     iterations=     8 aa      1.09145        0.703137         2.61159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09007605     iterations=     9 aa     0.683091         2.02279        0.562213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88900000     iterations=    14 aa     0.737139       -0.295049E-01    -1.07590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18020221     iterations=     8 aa     -2.45296        0.356913        -1.02531    
guidesymopt> BEST orientation guidesym value     -21.36480453     for aa    -0.6855868100E-01    -1.004068461        -1.414594184     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6977463     RMS=    0.7328975949E-02
guidesymcheck> mean and sd:         0.4692760802        0.4745860843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.9101546089        2.9101546089       -3.5714547291
guidesymcheck> mean and sd:         0.4441029342        0.3951206322 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.1607265585        5.0708811674       -3.5714547291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46877 E=    -118.900659371672     steps=   76 RMS= 0.57863E-02 Markov E=    -120.697746278569     t=     2832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46878 E=    -119.832995633880     steps=  103 RMS= 0.68342E-02 Markov E=    -120.697746278569     t=     2832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46879 E=    -120.627985306048     steps=   86 RMS= 0.78995E-02 Markov E=    -120.697746278569     t=     2833.0
guidesymopt> initial guidesym value for identity orientation=    -20.84203920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91842193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77605871     iterations=    10 aa     -1.56051        -2.07085       -0.967783    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15456100     iterations=     7 aa      1.01408         1.86882        0.242784    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15456100     iterations=    10 aa    -0.379222         2.26248        0.984445    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15456100     iterations=     8 aa     -1.02436       -0.329044        -1.01333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50616996     iterations=    17 aa     -1.87623        0.374060E-01    -2.06029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97521371     iterations=     9 aa     0.950440         1.73303        0.524214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15456100     iterations=    14 aa      2.34193       -0.639105        -1.23842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77284865     iterations=    10 aa      1.23149        -1.59730       -0.568131E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77605871     iterations=     7 aa      2.67674        0.841713         1.18145    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26917494     iterations=    16 aa    -0.537498        0.724015       -0.641749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97419856     iterations=    11 aa     0.437652        -2.45006         2.46144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59850776     iterations=    18 aa    -0.498765       -0.258860       -0.661396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54129350     iterations=    10 aa    -0.583368         1.43134       -0.980665    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39641194     iterations=     7 aa    -0.118765        -1.02825        -1.51424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69762733     iterations=     9 aa      2.50906         1.82095       -0.974469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46281426     iterations=     9 aa      2.25818        -1.62093        0.561365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50616996     iterations=     9 aa     0.499463        -1.43899        0.960091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.28833801     iterations=    19 aa    -0.534018         1.00110         2.18188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28833801     iterations=    32 aa      1.08143       -0.498085        -2.37772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24564472     iterations=     8 aa     0.223189        -1.13700       -0.989491    
guidesymopt> BEST orientation guidesym value     -21.39641194     for aa    -0.1187652430        -1.028249550        -1.514237117     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6279853     RMS=    0.7899533869E-02
guidesymcheck> mean and sd:         0.4596250283        0.4470907571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.7386079692        2.7386079692       -3.6449252340
guidesymcheck> mean and sd:         0.4300207405        0.3635244952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.9682815058        4.7068894750       -3.6449252340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46880 E=    -120.183771538382     steps=   87 RMS= 0.64388E-02 Markov E=    -120.627985306048     t=     2833.1
guidesymopt> initial guidesym value for identity orientation=    -20.60714212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02699169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22258668     iterations=     8 aa     0.662012         1.52250        0.422215    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02699169     iterations=    15 aa     0.412020         2.07701        0.523356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33762579     iterations=     8 aa     0.551407         1.89249         1.24085    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48921429     iterations=     9 aa      2.15465       -0.849991         1.25380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82174011     iterations=     7 aa      2.00311         1.87918         1.18932    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77581293     iterations=    10 aa      1.27465         1.07478         1.13836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77581293     iterations=    13 aa     -1.59063        0.949501E-01   -0.454817E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28632582     iterations=    13 aa     -2.44590        0.604580        -1.04261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63177815     iterations=    14 aa     0.819759        -1.53116        0.801220    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28632582     iterations=    10 aa     -2.19482         1.69903        -1.30615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18034393     iterations=    17 aa      1.23287        0.509538         2.00744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27378999     iterations=    10 aa      1.77682        0.350210         1.13311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02699169     iterations=     8 aa    -0.556034         2.18738         1.02455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18034393     iterations=    20 aa     0.697773         2.25726        -1.28566    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28632582     iterations=     9 aa      1.04049       -0.394253        -2.18464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18034393     iterations=    20 aa      1.82139         1.97506        -1.62220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43626994     iterations=     5 aa     0.292484       -0.592337        -1.19563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43601197     iterations=    10 aa     0.710187        0.567303         1.38196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77581293     iterations=    16 aa     -1.26203        -1.18858         1.19917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79405292     iterations=    15 aa     -3.13105       -0.572878        0.106097    
guidesymopt> BEST orientation guidesym value     -21.28632582     for aa      1.040491192       -0.3942532944        -2.184637669     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1837715     RMS=    0.6438762331E-02
guidesymcheck> mean and sd:         0.4012674933        0.3088976969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3328519461        1.3328519461       -3.6497762409
guidesymcheck> mean and sd:         0.4420842634        0.3870856330 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.6480702149        2.8458429296       -3.4497972795
      24        2.0556167993        2.7196214845       -3.6590302616
guidesymcheck> suggest replacing atom       24 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46881 E=     -118.9868360447 steps=   82 RMS= 0.76370E-02                               t=     2833.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46882 E=     -120.2409478967 steps=  147 RMS= 0.56306E-02                               t=     2833.2
guidesymcheck> new minimum improves the energy from     -120.1837715     to     -120.2409479    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46883 E=    -120.271491806403     steps=  140 RMS= 0.71328E-02 Markov E=    -120.240947896692     t=     2833.3
guidesymopt> initial guidesym value for identity orientation=    -20.23340663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85429364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26726297     iterations=    12 aa    -0.855718        -2.13416        0.419597    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82317099     iterations=    14 aa     -2.01891        0.645145        0.557137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80717620     iterations=    23 aa      1.11494        -1.18070         2.53092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38763277     iterations=    18 aa     0.405302        -2.13181        -1.99611    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80717620     iterations=    15 aa     0.457125         2.01316        0.645629    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58987429     iterations=     7 aa      1.34509       -0.736896       -0.535159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38504242     iterations=    12 aa      1.64687       -0.942983E-01   -0.340816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58987429     iterations=    14 aa     -1.53331        0.581968       -0.300695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34869186     iterations=     9 aa      3.11332       -0.340071       -0.162123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48735474     iterations=    14 aa     -1.74954       -0.680847        -1.50860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28577257     iterations=    13 aa      1.17258        0.206054       -0.329151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38763277     iterations=    19 aa      1.62279       -0.340901       -0.385415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58987429     iterations=    18 aa     -1.07459        -1.63494         1.68484    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29268205     iterations=    15 aa     0.675464        -2.16602         1.78472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63674977     iterations=    11 aa      1.67109        0.884863        -1.54171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06826229     iterations=     9 aa     -1.72594        0.176088        -1.22063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80717620     iterations=    16 aa      2.13169        0.173926       -0.937622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29268205     iterations=    14 aa      1.38045       -0.749431        -1.64959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85429364     iterations=    14 aa     0.521128         1.03890        -2.28182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26909163     iterations=     9 aa      1.73108        0.630072         1.61807    
guidesymopt> BEST orientation guidesym value     -21.26726297     for aa    -0.8557180585        -2.134158019        0.4195973550     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2714918     RMS=    0.7132767292E-02
guidesymcheck> mean and sd:         0.3822525470        0.2726781612 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3842373299        0.2739930321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46884 E=    -118.975451060331     steps=  167 RMS= 0.75262E-02 Markov E=    -120.271491806403     t=     2833.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46885 E=    -120.325916454945     steps=   72 RMS= 0.69954E-02 Markov E=    -120.271491806403     t=     2833.5
guidesymopt> initial guidesym value for identity orientation=    -20.37641650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48061211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50732711     iterations=     8 aa    -0.865534        0.779887E-01    0.318375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82987542     iterations=    15 aa    -0.273383        -1.21584        -1.82084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46210277     iterations=    17 aa    -0.114309        0.671935        -1.50944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38160551     iterations=     7 aa     0.696025         1.21798        0.939659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82987542     iterations=    17 aa    -0.578039        -1.22292        -2.19291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99248560     iterations=    19 aa      1.80109        -1.35854        0.146480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45708613     iterations=    10 aa     -2.38575        0.707461        0.202941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65802070     iterations=    11 aa    -0.753229        -1.35815       -0.734536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65802070     iterations=     8 aa    -0.349663         1.61115        0.397856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28163519     iterations=     9 aa    -0.609881        0.641578         1.79890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38160551     iterations=    11 aa     -1.77555       -0.393585       -0.389948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44331540     iterations=     6 aa     -1.36618        0.672012       -0.864815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38160665     iterations=     8 aa     -1.61932        0.128464        0.997273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82713031     iterations=    11 aa    -0.987286        0.313906        0.399455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99248560     iterations=    13 aa      1.68916         2.46124         1.39974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45708613     iterations=    18 aa     0.711070        0.190571         1.51394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45708613     iterations=    17 aa     0.156937       -0.728090        -1.59541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28163519     iterations=    11 aa    -0.742617        0.568953         2.08931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82987542     iterations=    15 aa      1.17967        0.943389E-01     1.52301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77964131     iterations=     8 aa     -1.16397       -0.137582        -1.38739    
guidesymopt> BEST orientation guidesym value     -21.48061211     for aa     0.9289974213        0.1623293406        -1.169745449     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3259165     RMS=    0.6995356981E-02
guidesymcheck> mean and sd:         0.3651475237        0.2847841892 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3509077360        0.2588423739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46886 E=    -119.356075256761     steps=  129 RMS= 0.62728E-02 Markov E=    -120.325916454945     t=     2833.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46887 E=    -120.007397489735     steps=   85 RMS= 0.66124E-02 Markov E=    -120.325916454945     t=     2833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46888 E=    -119.762323289582     steps=  132 RMS= 0.71565E-02 Markov E=    -120.325916454945     t=     2833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46889 E=    -120.068929031982     steps=  102 RMS= 0.79159E-02 Markov E=    -120.325916454945     t=     2833.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46890 E=    -119.116281414450     steps=   75 RMS= 0.51157E-02 Markov E=    -120.325916454945     t=     2833.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46891 E=    -119.555125482629     steps=  126 RMS= 0.61218E-02 Markov E=    -120.325916454945     t=     2833.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46892 E=    -119.737135145045     steps=   84 RMS= 0.77303E-02 Markov E=    -120.325916454945     t=     2834.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46893 E=    -119.315256373794     steps=  166 RMS= 0.64479E-02 Markov E=    -120.325916454945     t=     2834.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46894 E=    -120.393027942332     steps=  180 RMS= 0.56670E-02 Markov E=    -120.325916454945     t=     2834.1
guidesymopt> initial guidesym value for identity orientation=    -20.31573994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86748825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47605372     iterations=    11 aa    -0.113180         2.23182        -1.11752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50189754     iterations=    14 aa    -0.862102         2.11767         1.75406    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86748825     iterations=    10 aa     -1.65519         2.55380        -1.38126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45391075     iterations=    11 aa    -0.751709        0.464249       -0.493814E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86748825     iterations=    15 aa     0.926253        0.142803        -1.23139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54420598     iterations=    17 aa     -1.41563        0.795103        -2.68160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52918354     iterations=     8 aa      2.26957         1.97183        0.106450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52604009     iterations=     9 aa      1.16028         1.37308         1.67633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26735975     iterations=    14 aa      2.94594        0.441282        0.630023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68640065     iterations=    13 aa    -0.541547       -0.837644        0.357068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68640065     iterations=    11 aa     0.532898E-02    -1.08980         1.40798    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50461453     iterations=     9 aa      1.95507         1.21165         1.06087    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86748825     iterations=    13 aa     0.924300E-01    0.932101         1.22655    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86748825     iterations=    15 aa     0.917925        0.164160        -1.18703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57470576     iterations=    17 aa     -1.27517         1.63828       -0.858257E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86748825     iterations=    13 aa      1.02612       -0.403053        -2.18931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47605372     iterations=    12 aa     0.942119       -0.596664        0.444971E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43236030     iterations=    14 aa     0.877258       -0.139035        0.869990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54646526     iterations=    11 aa     -1.83038         1.61118        0.403144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40345646     iterations=     8 aa     -1.12345        0.846758        -1.43512    
guidesymopt> BEST orientation guidesym value     -20.86748825     for aa     -1.655193243         2.553800264        -1.381264880     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3930279     RMS=    0.5667022547E-02
guidesymcheck> mean and sd:         0.4543679452        0.3248136204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7965115715        1.7965115715       -2.9039469455
guidesymcheck> mean and sd:         0.4087649184        0.2430574625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4566075191        3.2531190906       -2.9039469455
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46895 E=    -119.416417006857     steps=   94 RMS= 0.68018E-02 Markov E=    -120.393027942332     t=     2834.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46896 E=    -120.370791362788     steps=   62 RMS= 0.62397E-02 Markov E=    -120.393027942332     t=     2834.3
guidesymopt> initial guidesym value for identity orientation=    -20.28740018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88301590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49798752     iterations=     7 aa      1.44166       -0.478345       -0.164076    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88301590     iterations=     9 aa    -0.210691         1.07576         1.76787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04565618     iterations=     9 aa     0.385892       -0.576446         1.63411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39540107     iterations=    13 aa    -0.452144E-01     1.42492         1.15585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82227099     iterations=     7 aa      1.80431        -2.28430        -1.55264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32830697     iterations=    12 aa     -1.13425        0.837219        -1.39623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33297089     iterations=     7 aa     -2.44444         1.68732        0.553736E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66112647     iterations=    10 aa    -0.973894       -0.585531       -0.983018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56668787     iterations=    10 aa     0.751233        -2.05175       -0.391385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55008417     iterations=    12 aa      2.54585        -2.00138        0.531998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59803801     iterations=     7 aa      1.13499         1.20877        -1.34993    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59803801     iterations=    10 aa    -0.258998         1.47381        0.116771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59803801     iterations=    18 aa     -1.08246        -1.41001        -1.13103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69797566     iterations=    10 aa     0.211439       -0.692168       -0.400974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54159180     iterations=     9 aa     0.170022       -0.908325        -1.45010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54374843     iterations=     9 aa      1.78444        -2.34033       -0.569470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56668787     iterations=    19 aa     0.660736        -2.09048       -0.441917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66112647     iterations=    14 aa     -1.12969       -0.373123        -1.37520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69797566     iterations=     9 aa    -0.664344         2.34133       -0.208085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32830697     iterations=     9 aa    -0.998039         1.11018        -1.72455    
guidesymopt> BEST orientation guidesym value     -20.88301590     for aa    -0.2106910064         1.075760653         1.767868696     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3707914     RMS=    0.6239729542E-02
guidesymcheck> mean and sd:         0.4124798946        0.2581738930 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4438613031        0.3118123111 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.4592427078        1.6690034028       -3.3762806104
      16        1.4988320871        2.6618535063       -2.9319689167
guidesymcheck> suggest replacing atom       16 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46897 E=     -120.0307117983 steps=   83 RMS= 0.70415E-02                               t=     2834.4
guidesymcheck> suggest replacing atom       24 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46898 E=     -119.6553641864 steps=   81 RMS= 0.50493E-02                               t=     2834.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46899 E=    -119.178832052317     steps=   98 RMS= 0.75800E-02 Markov E=    -120.370791362788     t=     2834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46900 E=    -120.185273636783     steps=  119 RMS= 0.61057E-02 Markov E=    -120.370791362788     t=     2834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46901 E=    -119.219298371477     steps=  111 RMS= 0.72585E-02 Markov E=    -120.370791362788     t=     2834.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46902 E=    -119.102327601756     steps=  100 RMS= 0.66845E-02 Markov E=    -120.370791362788     t=     2834.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46903 E=    -120.399512919897     steps=   77 RMS= 0.66797E-02 Markov E=    -120.370791362788     t=     2834.7
guidesymopt> initial guidesym value for identity orientation=    -20.38168249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55759177    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66560711     iterations=    10 aa      1.17652        0.408302         2.05126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52492044     iterations=    11 aa     0.603794        -1.13042        0.486076    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00512929     iterations=    11 aa     -1.15775       -0.354753         2.18236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55759177     iterations=     9 aa      3.19533        0.326247       -0.226304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97725244     iterations=     8 aa    -0.829621       -0.559862       -0.452992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42422062     iterations=    12 aa    -0.242114        0.547778       -0.260726    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18698083     iterations=    15 aa     -2.38027        0.696897        -1.14013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60181111     iterations=    12 aa    -0.215440       -0.418245         1.62631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34147351     iterations=     9 aa    -0.292076        -2.72379        0.977811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67693426     iterations=    14 aa      1.01440        -2.90292       -0.314998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86523351     iterations=    13 aa     -1.10574       -0.393400        -3.16007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85524549     iterations=    14 aa      2.25197        0.477807E-01    -1.29044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00512929     iterations=    10 aa     -1.30169        -2.16863        -1.22322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00512929     iterations=    11 aa      1.86916        -1.18301        0.386290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67693426     iterations=     7 aa    -0.184347       -0.116836        0.939274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52492044     iterations=     8 aa     0.185955         1.88755       -0.420267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52492044     iterations=     8 aa      1.81885         1.26765        -1.49895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66560711     iterations=    10 aa      1.16124        0.728329         2.43065    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18698083     iterations=    14 aa    -0.621409        -2.15372        0.519429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66560711     iterations=    12 aa      1.17732        0.452593         2.10758    
guidesymopt> BEST orientation guidesym value     -21.18698083     for aa     -2.380270100        0.6968973103        -1.140134869     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3995129     RMS=    0.6679729601E-02
guidesymcheck> mean and sd:         0.4093317190        0.2802290179 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.3323253496        1.3323253496       -3.2879948282
      16        1.3938743442        1.3938743442       -2.8281489899
guidesymcheck> suggest replacing atom       16 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46904 E=     -120.6166021197 steps=   69 RMS= 0.62337E-02                               t=     2834.8
guidesymcheck> suggest replacing atom       24 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46905 E=     -119.3138184219 steps=   53 RMS= 0.70317E-02                               t=     2834.8
guidesymcheck> mean and sd:         0.3943858617        0.2518569485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.3323253496        2.2667870392       -3.1881783667
guidesymcheck> new minimum improves the energy from     -120.3995129     to     -120.6166021    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46906 E=    -119.650418568945     steps=  129 RMS= 0.74973E-02 Markov E=    -120.616602119686     t=     2834.9
guidesymopt> initial guidesym value for identity orientation=    -20.54563593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60991578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57220996     iterations=    11 aa     0.906953        0.935405         2.98946    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25795219     iterations=    14 aa     -2.39930        0.534347        -1.05072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55997735     iterations=     8 aa     0.141143        -1.51533        0.238765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70560835     iterations=    27 aa     0.258802       -0.614801         3.27729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44848707     iterations=    17 aa      1.73626        0.752658        0.299295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84594400     iterations=    14 aa     -2.81724        0.717924         1.68666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60991578     iterations=    11 aa     0.459184E-01   -0.788928E-01     2.51831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70602239     iterations=    10 aa     0.261956        -1.04423       -0.958808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84594400     iterations=    22 aa     0.564491         1.99982        0.233811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94304529     iterations=     9 aa    -0.113653        0.995886        -1.24647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94304529     iterations=    15 aa      1.80934        -1.27857        0.184223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60991578     iterations=    22 aa     -2.93328        -1.28936        0.454872E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41841506     iterations=    14 aa     0.609816        -1.28666        -1.85576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62553444     iterations=    12 aa    -0.146016       -0.666514E-02    0.395673    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25795219     iterations=     8 aa     0.292990        0.912036        0.839857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34276310     iterations=    14 aa    -0.389266        -1.79330        -1.26177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56340829     iterations=    11 aa     0.543454E-01   -0.133039       -0.471194    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25795219     iterations=     6 aa     -2.39204        0.688917        -1.10160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84594400     iterations=    14 aa     -1.07617         2.01927         1.10973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44848707     iterations=     7 aa      1.34258         1.44926        0.852460    
guidesymopt> BEST orientation guidesym value     -21.25795219     for aa     0.2929896021        0.9120363319        0.8398565945     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6166021     RMS=    0.7497340353E-02
guidesymcheck> mean and sd:         0.3781586612        0.2460344908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.1490765748        1.1490765748       -3.0221205146
guidesymcheck> mean and sd:         0.3814003100        0.2414015033 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46907 E=    -120.093014746087     steps=   89 RMS= 0.62978E-02 Markov E=    -120.616602119686     t=     2835.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46908 E=    -120.335754386988     steps=   77 RMS= 0.72975E-02 Markov E=    -120.616602119686     t=     2835.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46909 E=    -119.416803477364     steps=  113 RMS= 0.56270E-02 Markov E=    -120.616602119686     t=     2835.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46910 E=    -119.129705360412     steps=   57 RMS= 0.78623E-02 Markov E=    -120.616602119686     t=     2835.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46911 E=    -119.368901961054     steps=  108 RMS= 0.77213E-02 Markov E=    -120.616602119686     t=     2835.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46912 E=    -119.315631255333     steps=   83 RMS= 0.53377E-02 Markov E=    -120.616602119686     t=     2835.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46913 E=    -120.732574459365     steps=   90 RMS= 0.52479E-02 Markov E=    -120.616602119686     t=     2835.3
guidesymopt> initial guidesym value for identity orientation=    -20.59424414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90561462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32397087     iterations=    11 aa      1.76330       -0.354873         1.07367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32397087     iterations=    11 aa      1.05432         1.50709        -1.94580    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90489519     iterations=    12 aa      1.14636        -1.89956       -0.299791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69467546     iterations=    12 aa      1.09523         2.96760        0.227897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72601159     iterations=     6 aa    -0.323359        -1.23831        -1.78250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82305610     iterations=    13 aa    -0.817497       -0.782828       -0.354002    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13607177     iterations=    12 aa     -1.88397        -1.13860       -0.242463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86284815     iterations=    14 aa     0.500312         2.03279        0.284160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90561462     iterations=    13 aa    -0.239902       -0.996639        0.959022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90489519     iterations=     7 aa     -1.06306       -0.630525         2.34257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35055607     iterations=     7 aa     0.868363        -2.76666       -0.964346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66077757     iterations=    17 aa    -0.995044        -1.49044       -0.914810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51456677     iterations=    18 aa     0.684233         1.81244       -0.767934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51456677     iterations=    16 aa     -1.72159       -0.509957        -2.40720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44632632     iterations=    10 aa     -2.56328        -1.04486       -0.790288E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86284815     iterations=    15 aa     -1.40268        0.551652        -2.55765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90489519     iterations=    26 aa     0.372426         1.09809        -2.07559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90489519     iterations=    12 aa      1.14149        0.986051        -2.95746    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13607177     iterations=    13 aa     -1.34451        -1.73640        0.171892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69467546     iterations=    10 aa     0.903961E-01    0.194177        -2.88891    
guidesymopt> BEST orientation guidesym value     -21.13607177     for aa     -1.883974303        -1.138595920       -0.2424625351     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7325745     RMS=    0.5247850888E-02
guidesymcheck> mean and sd:         0.4226323125        0.2596887430 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4283275584        0.2913166048 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3561926360        2.0503882919       -3.0875555967
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46914 E=    -120.697446739970     steps=   77 RMS= 0.65477E-02 Markov E=    -120.732574459365     t=     2835.3
guidesymopt> initial guidesym value for identity orientation=    -20.54891375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90047602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64122658     iterations=    16 aa    -0.537728         3.30635       -0.583406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77361353     iterations=    13 aa     0.780926        -1.00355         2.01401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40088362     iterations=    16 aa    -0.701873         2.07843        -1.54046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76234779     iterations=    24 aa      1.09728        -1.91747       -0.328008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79121102     iterations=    19 aa     0.873251        -1.92535       -0.228857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51597116     iterations=     8 aa     0.203214         1.44006        0.752567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77361353     iterations=     9 aa     -1.00748       -0.470210        -1.20281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57304468     iterations=    11 aa    -0.326165         2.42576       -0.262218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48544577     iterations=     8 aa     -1.54168        0.755624         1.70889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30749977     iterations=    17 aa     -1.43428        -2.44675        0.604190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37529519     iterations=    13 aa    -0.653854        0.739164         1.58083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79121102     iterations=     8 aa    -0.723526        0.746448        0.277787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64122658     iterations=    14 aa     0.487217       -0.260230E-01    -1.69656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71739979     iterations=     7 aa     -2.20289        -1.20895         1.43177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22146595     iterations=    12 aa    -0.908227E-01     1.62757       -0.976860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51597116     iterations=     6 aa      1.71699       -0.663732        -2.10428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57304468     iterations=     9 aa     0.470764       -0.545941        0.546319    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17113962     iterations=     9 aa     0.478908E-01     1.04336         1.34553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30749977     iterations=     9 aa     0.132555       -0.658291        -2.66820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71739979     iterations=    20 aa     0.624279       -0.863190       -0.223915    
guidesymopt> BEST orientation guidesym value     -21.17113962     for aa     0.4789083134E-01     1.043363800         1.345529542     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6974467     RMS=    0.6547651608E-02
guidesymcheck> mean and sd:         0.4130870212        0.2965347161 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3453975154        1.3453975154       -3.0744202096
guidesymcheck> mean and sd:         0.4047511832        0.2795744650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46915 E=    -119.068735854452     steps=   87 RMS= 0.60220E-02 Markov E=    -120.697446739970     t=     2835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46916 E=    -118.950162109018     steps=  142 RMS= 0.63106E-02 Markov E=    -120.697446739970     t=     2835.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46917 E=    -120.241633345261     steps=   88 RMS= 0.79694E-02 Markov E=    -120.697446739970     t=     2835.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46918 E=    -120.857476847191     steps=   85 RMS= 0.57127E-02 Markov E=    -120.697446739970     t=     2835.6
guidesymopt> initial guidesym value for identity orientation=    -20.47377933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82781180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82781180     iterations=    14 aa      2.33700       -0.471304       -0.855628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85393020     iterations=    12 aa     -1.05179        0.136242         1.23124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82781180     iterations=    11 aa    -0.438704         2.48443         1.11436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24797937     iterations=    12 aa     -1.39354        -1.82010        0.762668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37251111     iterations=    20 aa      1.00675         1.70833        -1.01929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55827217     iterations=     9 aa    -0.540006         1.55310        0.555716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82781180     iterations=    19 aa    -0.171285       -0.988780         1.43502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62058573     iterations=     5 aa     -2.23505       -0.401419         1.13969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38866288     iterations=     6 aa     0.289769        0.120353        0.788204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50014967     iterations=    17 aa    -0.892710         1.25219        -1.88401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43720424     iterations=    15 aa     0.527540        -1.50422         2.07616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82781180     iterations=    10 aa    -0.893496        0.904529        -2.56270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82781180     iterations=    21 aa    -0.590256       -0.706319        0.468176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43720424     iterations=    13 aa      1.99201       -0.837407        -1.37207    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51033272     iterations=    20 aa     0.991091E-01   -0.786487       -0.356888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46545312     iterations=     9 aa    -0.489663E-01    -2.70659         2.09572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43745128     iterations=    13 aa    -0.143726         1.56494         1.11459    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85393020     iterations=    12 aa     0.200851        -2.25154       -0.763217    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15966586     iterations=    14 aa    -0.197676        -2.30917        0.793775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85393020     iterations=     8 aa    -0.184069         1.02629        -1.07780    
guidesymopt> BEST orientation guidesym value     -21.15966586     for aa    -0.1976757599        -2.309168905        0.7937747481     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8574768     RMS=    0.5712698436E-02
guidesymcheck> mean and sd:         0.4205222068        0.3011236689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4170757632        0.3031381830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5268755689        2.3641755528       -2.8167597646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46919 E=    -119.557251968361     steps=  104 RMS= 0.74773E-02 Markov E=    -120.857476847191     t=     2835.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46920 E=    -119.314414317043     steps=  144 RMS= 0.73801E-02 Markov E=    -120.857476847191     t=     2835.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46921 E=    -119.905104942279     steps=   85 RMS= 0.61451E-02 Markov E=    -120.857476847191     t=     2835.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46922 E=    -120.086537639266     steps=   85 RMS= 0.63084E-02 Markov E=    -120.857476847191     t=     2835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46923 E=    -120.869074045105     steps=   94 RMS= 0.65631E-02 Markov E=    -120.857476847191     t=     2836.0
guidesymopt> initial guidesym value for identity orientation=    -20.48090765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81321342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31802330     iterations=    10 aa      1.45214       -0.658319       -0.293149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48192868     iterations=     8 aa     -2.04286         2.06175       -0.303207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41365061     iterations=    10 aa     -1.66964       -0.594539       -0.896496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80792588     iterations=    10 aa     0.276598         1.12504        -1.69640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80792588     iterations=     9 aa    -0.732929        0.694088        0.209677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60338604     iterations=     8 aa     0.207728        0.146626        -2.38899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46258464     iterations=    17 aa      2.27663        0.651459E-01     1.85719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60338604     iterations=    14 aa     -1.14604        -2.74834       -0.175945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80792588     iterations=    18 aa      1.75083        -1.24604        0.298025    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60338604     iterations=    12 aa    -0.910917        -2.82643       -0.155177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58215892     iterations=     8 aa    -0.375009       -0.150100        0.139195    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17041711     iterations=    12 aa     0.522837        0.800601        0.428547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65006946     iterations=     9 aa    -0.795749        -1.23327        -2.36132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58215892     iterations=     8 aa      2.72743        0.300281       -0.111808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58215892     iterations=     9 aa    -0.163525       -0.433034         1.77168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39660073     iterations=     9 aa     -1.06708         1.30036        0.359648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53566389     iterations=     8 aa    -0.585697        -1.35852         1.67373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25870115     iterations=     7 aa     -2.82497        0.805456        0.339068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44590559     iterations=     8 aa    -0.189903       -0.992829        -2.16396    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17041711     iterations=    10 aa     -2.22766       -0.424632       -0.629767    
guidesymopt> BEST orientation guidesym value     -21.17041711     for aa     -2.227656279       -0.4246320155       -0.6297670746     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8690740     RMS=    0.6563057392E-02
guidesymcheck> mean and sd:         0.4178833014        0.2863183509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.2846146207        1.2846146207       -3.3256565558
guidesymcheck> mean and sd:         0.4186025167        0.2922225490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3295909855        2.0509995641       -2.8590644551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46924 E=    -120.869169506142     steps=   83 RMS= 0.48743E-02 Markov E=    -120.869074045105     t=     2836.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46925 E=    -119.381357823132     steps=  161 RMS= 0.76891E-02 Markov E=    -120.869169506142     t=     2836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46926 E=    -120.223513971212     steps=   61 RMS= 0.56636E-02 Markov E=    -120.869169506142     t=     2836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46927 E=    -120.341243506153     steps=   51 RMS= 0.74464E-02 Markov E=    -120.869169506142     t=     2836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46928 E=    -120.073338356909     steps=  108 RMS= 0.66312E-02 Markov E=    -120.869169506142     t=     2836.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46929 E=    -120.140119686543     steps=   72 RMS= 0.79191E-02 Markov E=    -120.869169506142     t=     2836.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46930 E=    -119.406194679619     steps=   93 RMS= 0.58974E-02 Markov E=    -120.869169506142     t=     2836.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46931 E=    -120.327115576079     steps=   93 RMS= 0.75662E-02 Markov E=    -120.869169506142     t=     2836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46932 E=    -119.334141401226     steps=  106 RMS= 0.74105E-02 Markov E=    -120.869169506142     t=     2836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46933 E=    -120.266524911302     steps=  116 RMS= 0.78243E-02 Markov E=    -120.869169506142     t=     2836.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46934 E=    -119.351150552593     steps=   79 RMS= 0.66244E-02 Markov E=    -120.869169506142     t=     2836.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46935 E=    -120.159105077950     steps=   87 RMS= 0.63292E-02 Markov E=    -120.869169506142     t=     2836.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46936 E=    -120.738030622330     steps=  103 RMS= 0.74255E-02 Markov E=    -120.869169506142     t=     2836.7
guidesymopt> initial guidesym value for identity orientation=    -20.20107020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76553845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78685336     iterations=    13 aa    -0.946720        -2.33682        -1.35731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43306146     iterations=     7 aa      1.11475         2.29119       -0.685435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96841493     iterations=     6 aa    -0.100191        -2.37270        -1.81606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42992644     iterations=    16 aa     0.828416       -0.465969         1.35868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54152832     iterations=    15 aa    -0.340441       -0.283809E-01     2.18245    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17162560     iterations=     9 aa    -0.639568         1.00578         2.11619    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17162560     iterations=    10 aa      1.55842        -2.03248         1.26080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18595314     iterations=    12 aa     -1.18324         1.61429        0.386421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78685336     iterations=    10 aa      2.25131        0.485611         1.00009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39304495     iterations=    11 aa      1.07741        -1.98784        -1.61998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73975208     iterations=    32 aa     0.981541       -0.343358        0.695603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76553845     iterations=     8 aa      1.46268         1.56780        0.705709E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45388946     iterations=    13 aa     0.948586         1.69258        0.604000E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76553845     iterations=     9 aa    -0.883468       -0.486398       -0.469118    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17162560     iterations=    10 aa     -1.27436        -1.77603       -0.246997E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43950667     iterations=    21 aa    -0.160416        -1.76258       -0.414586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54152832     iterations=    20 aa      2.67498        -1.13563        0.233850    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17162560     iterations=     9 aa     0.317387        -2.28917        0.805638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18595314     iterations=    11 aa     -2.27572        0.264108         1.35317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18595314     iterations=     8 aa    -0.841586        -1.06327        -1.74378    
guidesymopt> BEST orientation guidesym value     -21.17162560     for aa     -1.274355925        -1.776030649       -0.2469969271E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7380306     RMS=    0.7425499360E-02
guidesymcheck> mean and sd:         0.3891395446        0.2874949950 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6272075976        1.6272075976       -3.2083301034
guidesymcheck> mean and sd:         0.4064053085        0.2889279836 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.3532979769        1.6799396220       -3.4780004456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46937 E=    -119.771005465200     steps=   76 RMS= 0.71382E-02 Markov E=    -120.738030622330     t=     2836.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46938 E=    -119.716775050717     steps=  105 RMS= 0.58113E-02 Markov E=    -120.738030622330     t=     2836.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46939 E=    -119.999819765518     steps=   73 RMS= 0.75576E-02 Markov E=    -120.738030622330     t=     2836.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46940 E=    -120.721669649528     steps=   62 RMS= 0.71008E-02 Markov E=    -120.738030622330     t=     2836.9
guidesymopt> initial guidesym value for identity orientation=    -20.25963906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77911728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66669847     iterations=     6 aa     -2.39265        -1.07151         1.04995    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05110943     iterations=     8 aa      1.85674        -1.12640         1.37135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46171394     iterations=     8 aa    -0.342068        0.169144         2.14069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66669847     iterations=     7 aa     0.877814       -0.773825E-01     1.23129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85413857     iterations=     9 aa     0.814697        -2.02004       -0.556387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38526157     iterations=    12 aa     0.954596        0.213670         2.63226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77911728     iterations=    11 aa    -0.713103       -0.627716       -0.108062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25128695     iterations=    11 aa      1.77320       -0.830627       -0.843741    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85413857     iterations=    34 aa      1.91072       -0.962543        0.287575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20477144     iterations=    18 aa     0.893980        -1.53888         1.16929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37594897     iterations=    11 aa     -2.77199       -0.411954       -0.116010E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77911728     iterations=    28 aa      2.28657        0.228729       -0.743206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50405670     iterations=    13 aa     -1.23450         1.28355        -2.30318    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85413857     iterations=    22 aa     0.310202         1.19886        -1.99640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77911728     iterations=    17 aa      1.13299         1.89314        0.281867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69162509     iterations=    18 aa     0.963389       -0.439526        0.554864    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12617086     iterations=    15 aa      1.80212        -1.99531         1.39448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59084209     iterations=    12 aa      1.82330        0.554191        -2.36293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20477144     iterations=    10 aa     0.279525         1.47675        0.108474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38526157     iterations=    18 aa     0.536874       -0.484987        0.839437    
guidesymopt> BEST orientation guidesym value     -21.12617086     for aa      1.802121602        -1.995310236         1.394478762     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7216696     RMS=    0.7100793608E-02
guidesymcheck> mean and sd:         0.4051924783        0.2887323087 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3534583350        1.3534583350       -3.1110380525
guidesymcheck> mean and sd:         0.4274055541        0.3601953748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.2867899928        2.8223109105       -3.3724747682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46941 E=    -120.610444962541     steps=  102 RMS= 0.69990E-02 Markov E=    -120.721669649528     t=     2837.0
guidesymopt> initial guidesym value for identity orientation=    -20.26066088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75047890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15573757     iterations=     6 aa     -1.40490       -0.939850         1.26089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49914262     iterations=     9 aa    -0.912631         1.88562       -0.418975    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92518533     iterations=    14 aa     0.973861        0.214362        -1.19188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37990719     iterations=     9 aa      1.46567         1.57324       -0.328383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49914262     iterations=    12 aa     0.988055       -0.466405        0.605789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09308964     iterations=    11 aa    -0.880011         1.85632         1.24092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82833178     iterations=    16 aa      1.18008         2.04980        0.390757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09308964     iterations=     5 aa     -2.02104         1.32581         1.81808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37894599     iterations=     8 aa    -0.793920        0.144017        0.759678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41210765     iterations=     8 aa     -2.19041        -1.00870         1.10559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38704277     iterations=    14 aa    -0.920137         2.11720         1.74129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44321587     iterations=    16 aa      2.24210        0.287103        -1.85843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36994166     iterations=    12 aa     0.984649        -2.87860       -0.154104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30313838     iterations=    10 aa     0.121056       -0.545055        -2.51128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70904901     iterations=    11 aa    -0.413333       -0.825507        0.450076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36994166     iterations=    21 aa    -0.914143E-01    0.111219       -0.911035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37137657     iterations=     9 aa     -1.64812        -2.13516        0.544254E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82833178     iterations=    13 aa     0.664299       -0.992506         2.78007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30774195     iterations=     8 aa     0.291850        0.418153E-01    -2.32719    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92518533     iterations=    14 aa     0.921250        0.320341       -0.975744    
guidesymopt> BEST orientation guidesym value     -20.92518533     for aa     0.9738613479        0.2143622930        -1.191878967     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6104450     RMS=    0.6998991058E-02
guidesymcheck> mean and sd:         0.4537266903        0.3877864880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.8791199677        1.8791199677       -3.5141111155
guidesymcheck> mean and sd:         0.4278622639        0.3190715212 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46942 E=    -120.605905847432     steps=   69 RMS= 0.64386E-02 Markov E=    -120.610444962541     t=     2837.0
guidesymopt> initial guidesym value for identity orientation=    -20.31038399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85008016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49750827     iterations=    10 aa      1.19933         2.38807        -1.43390    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04601829     iterations=    19 aa    -0.370920E-01     3.63593        -1.19375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20280641     iterations=    19 aa     -1.27952        0.918888       -0.647082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75888698     iterations=     8 aa      2.09093         1.37423         1.32291    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37170640     iterations=     8 aa     0.126130        0.230266         1.77575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55618421     iterations=    21 aa      1.19070        0.831818         2.41779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35073347     iterations=     9 aa      1.36771        0.184853       -0.719236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49572547     iterations=     7 aa      1.28864        0.296419        0.232983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31921471     iterations=    10 aa     0.244894       -0.462758        -1.91051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75888698     iterations=    14 aa     0.812939        -2.03079       -0.611008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70944644     iterations=    12 aa     -2.49304       -0.583346        0.912086    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04601829     iterations=    10 aa     -1.47632        -1.65298       -0.230374E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40664421     iterations=    18 aa     -2.44928        -2.05895       -0.186529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70944644     iterations=    13 aa     0.913331        0.575957         2.48072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44359742     iterations=    16 aa      2.11270        0.949907       -0.816187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35073347     iterations=    14 aa      1.31504        -1.06692        -2.01583    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04601829     iterations=    21 aa     -2.33875         1.24674        -1.29063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75888698     iterations=    22 aa     0.573705         1.23511        -2.37717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44880104     iterations=    14 aa     0.395734        0.896376        -2.69952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44418203     iterations=    17 aa     0.223660        0.390526        0.412114    
guidesymopt> BEST orientation guidesym value     -21.04601829     for aa     -2.338752921         1.246740420        -1.290633673     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6059058     RMS=    0.6438633686E-02
guidesymcheck> mean and sd:         0.4246751112        0.3309361612 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538533934        0.3929915333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.8156077019        3.1360295295       -3.6010493656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46943 E=    -119.304786649451     steps=  122 RMS= 0.72489E-02 Markov E=    -120.605905847432     t=     2837.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46944 E=    -119.788957234589     steps=   80 RMS= 0.62256E-02 Markov E=    -120.605905847432     t=     2837.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46945 E=    -118.821967911538     steps=  116 RMS= 0.72512E-02 Markov E=    -120.605905847432     t=     2837.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46946 E=    -120.325528415113     steps=   88 RMS= 0.49942E-02 Markov E=    -120.605905847432     t=     2837.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46947 E=    -119.820116622236     steps=  140 RMS= 0.60877E-02 Markov E=    -120.605905847432     t=     2837.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46948 E=    -119.999651826588     steps=   70 RMS= 0.66208E-02 Markov E=    -120.605905847432     t=     2837.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46949 E=    -120.138975699506     steps=   69 RMS= 0.68705E-02 Markov E=    -120.605905847432     t=     2837.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46950 E=    -120.681574617708     steps=  107 RMS= 0.50694E-02 Markov E=    -120.605905847432     t=     2837.5
guidesymopt> initial guidesym value for identity orientation=    -20.13619809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50416699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95114804     iterations=    18 aa      1.07890       -0.555993        -2.43894    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95114804     iterations=    11 aa     0.190038E-01    0.972634         1.27641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33657683     iterations=    13 aa    -0.999659         1.52491        0.933963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57695207     iterations=    14 aa     -1.41073         1.88457       -0.148008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30378199     iterations=    12 aa      2.35409       -0.560570        0.879847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42610337     iterations=    16 aa      2.00447         2.16778        -1.48501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57695207     iterations=    11 aa    -0.125034E-01   -0.880922        -1.52210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57695207     iterations=    11 aa     -2.47964       -0.824834        0.973401    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95114804     iterations=    16 aa     0.343984        0.850065        0.602069    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95114804     iterations=    19 aa     0.745635        0.523365       -0.466669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56673386     iterations=    15 aa     0.579015       -0.980912         2.76323    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56673386     iterations=    11 aa    -0.839763        0.469256        -2.11322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57695207     iterations=    11 aa     -2.48519       -0.415963E-01    0.741508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35131294     iterations=    15 aa    -0.999716       -0.994157E-01    0.893986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24378782     iterations=    12 aa     -2.03699         1.63035         1.84410    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95114804     iterations=     9 aa      3.34391       -0.400492         1.35626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25831622     iterations=    13 aa    -0.399416E-02    0.171393        -2.05697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56673386     iterations=    20 aa    -0.599612       -0.499421        0.149217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06112008     iterations=    11 aa     -1.24537         2.36186        0.299538    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57695207     iterations=     9 aa     0.708841       -0.377188        0.545826    
guidesymopt> BEST orientation guidesym value     -20.95114804     for aa      3.343908392       -0.4004920813         1.356262447     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6815746     RMS=    0.5069409688E-02
guidesymcheck> mean and sd:         0.4121769746        0.3182035012 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4252259194        1.4252259194       -3.4851856007
guidesymcheck> mean and sd:         0.4483400803        0.3806701212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7326571957        3.1578831151       -3.4851856007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46951 E=    -120.339844283701     steps=   86 RMS= 0.72599E-02 Markov E=    -120.681574617708     t=     2837.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46952 E=    -119.058752324415     steps=   75 RMS= 0.50318E-02 Markov E=    -120.681574617708     t=     2837.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46953 E=    -119.957355104630     steps=  175 RMS= 0.79833E-02 Markov E=    -120.681574617708     t=     2837.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46954 E=    -118.771139068327     steps=   83 RMS= 0.75508E-02 Markov E=    -120.681574617708     t=     2837.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46955 E=    -120.072623497471     steps=  157 RMS= 0.69056E-02 Markov E=    -120.681574617708     t=     2837.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46956 E=    -120.315121011099     steps=   65 RMS= 0.66471E-02 Markov E=    -120.681574617708     t=     2837.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46957 E=    -120.754210452140     steps=   79 RMS= 0.64608E-02 Markov E=    -120.681574617708     t=     2838.0
guidesymopt> initial guidesym value for identity orientation=    -20.28140399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72854376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15865861     iterations=     9 aa     -1.33839         1.92498        -1.70889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49625515     iterations=    10 aa      1.00176       -0.664460        -1.94444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65872379     iterations=     9 aa     0.442180       -0.672116       -0.397470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16700791     iterations=    12 aa      2.73011        -1.96317       -0.449613    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38872876     iterations=     6 aa    -0.760715        -1.26304       -0.753042    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72854376     iterations=    25 aa    -0.532464       -0.620337        0.401997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30946643     iterations=     9 aa     -3.27178       -0.285443E-01   -0.644405E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11444041     iterations=    11 aa    -0.210701       -0.634524        0.299307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38872876     iterations=     8 aa     -1.34529         1.32924         1.25984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68631641     iterations=    16 aa     0.441774        -2.18191       -0.835803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24032168     iterations=    12 aa      1.03908         1.20906         1.72550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38206215     iterations=     9 aa    -0.403458        0.746209        -1.02899    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72854376     iterations=    13 aa    -0.370530         2.55430        0.970805    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72854376     iterations=    16 aa    -0.710192         1.07715        -2.99631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49625515     iterations=    10 aa     0.210842        -2.45935         1.23479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29534084     iterations=     8 aa    -0.384677E-02    -1.03092        0.710174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30863319     iterations=     9 aa     0.259353E-03    0.532975E-01    -1.44646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65872379     iterations=    16 aa     0.703798       -0.396747        0.502160    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72854376     iterations=    15 aa     0.522751        -3.24418        -1.24654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51825069     iterations=    16 aa      2.34564       -0.613638        0.830416    
guidesymopt> BEST orientation guidesym value     -20.72854376     for aa    -0.5324640223       -0.6203366975        0.4019967629     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7542105     RMS=    0.6460805545E-02
guidesymcheck> mean and sd:         0.5000340226        0.4659747819 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      16        1.9065199715        1.9065199715       -3.5700789854
      42        2.0228881800        2.0228881800       -3.3585681245
      31        2.0462689064        2.0462689064       -3.8818092184
      35        2.1538998905        2.1538998905       -3.5382464326
guidesymcheck> suggest replacing atom       35 with missing image for atom       16
guidesymcheck> suggest replacing atom       31 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46958 E=     -118.9344392466 steps=   88 RMS= 0.75057E-02                               t=     2838.0
guidesymcheck> suggest replacing atom       16 with missing image for atom       35
guidesymcheck> suggest replacing atom       42 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46959 E=     -120.8514670847 steps=  122 RMS= 0.63557E-02                               t=     2838.1
guidesymcheck> mean and sd:         0.4888304715        0.4546025746 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      16        1.9065199715        3.8130399429       -3.5184208904
      42        2.0228881800        4.0457763600       -3.2624751804
      49        2.3478113346        2.6842082750       -3.2659134809
guidesymcheck> suggest replacing atom       49 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46960 E=     -120.6339649095 steps=   53 RMS= 0.73208E-02                               t=     2838.1
guidesymcheck> suggest replacing atom       16 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46961 E=     -119.9252270262 steps=   82 RMS= 0.75373E-02                               t=     2838.2
guidesymcheck> new minimum improves the energy from     -120.7542105     to     -120.8514671    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46962 E=    -120.851155146488     steps=  136 RMS= 0.65333E-02 Markov E=    -120.851467084671     t=     2838.3
guidesymopt> initial guidesym value for identity orientation=    -20.12260177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62836859    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62836859     iterations=    10 aa      1.26936        0.482419E-01     1.48222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26682552     iterations=     7 aa      1.56798       -0.821473         2.58984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24593019     iterations=    10 aa     -1.38096        -1.40081        -1.39145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24593019     iterations=     9 aa      1.94969       -0.546368         1.52507    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75279422     iterations=    14 aa     -2.36382         1.38517        -1.21236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45796008     iterations=    16 aa    -0.560943        0.632704        0.372144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47412301     iterations=    12 aa      1.68211        -1.46839        0.636612E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75279422     iterations=     9 aa    -0.409406        -2.32325        0.539780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15205056     iterations=     7 aa      1.92719       -0.306401         2.22883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44474849     iterations=     7 aa     0.108226         1.15896         1.90596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40079426     iterations=    12 aa      1.42329        -2.76611        -1.67656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62836859     iterations=     9 aa      1.22212       -0.123872         1.24258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46421290     iterations=     9 aa    -0.909853       -0.262406         1.68535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24555238     iterations=    10 aa     -1.55600        0.767701       -0.317055    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75279422     iterations=     9 aa    -0.958057E-01    -2.39306        0.667288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21323456     iterations=     9 aa     -2.50755        -1.71919        0.390855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44000672     iterations=     8 aa    -0.697012       -0.547926       -0.222585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15205056     iterations=    11 aa    -0.194989         1.70445        0.226872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21323456     iterations=    13 aa     -2.84628        0.556445        0.181772    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75279422     iterations=    15 aa      1.00141       -0.684228        -2.68144    
guidesymopt> BEST orientation guidesym value     -20.75279422     for aa     -2.363818255         1.385170250        -1.212363547     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8511551     RMS=    0.6533306110E-02
guidesymcheck> mean and sd:         0.4411238556        0.3259185996 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5717560387        1.5717560387       -3.2672389226
guidesymcheck> mean and sd:         0.4743527775        0.3771363430 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6839991467        2.7846471443       -3.7651446492
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46963 E=    -120.514766475433     steps=   72 RMS= 0.75658E-02 Markov E=    -120.851155146488     t=     2838.3
guidesymopt> initial guidesym value for identity orientation=    -20.10304635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15289951    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15289951     iterations=    13 aa      1.00489       -0.304566        -2.11159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37534757     iterations=    17 aa     -1.50006        0.697324       -0.442029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00035411     iterations=    12 aa     -1.85661         1.76446        0.455985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37534757     iterations=    10 aa     -1.40172        0.922506       -0.664189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52609316     iterations=    11 aa     -1.62895        -1.44482        0.352277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38242595     iterations=    15 aa     -1.00764         2.01777         1.04498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29947452     iterations=    10 aa     -1.65713        0.261433E-01   -0.852451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37534757     iterations=    19 aa     -1.64069       -0.612664E-02    0.229282    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15289951     iterations=    25 aa     0.553809        -1.86472        -3.65978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37534757     iterations=    13 aa     0.634449         2.33478        -2.25096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17556976     iterations=    10 aa     -1.86357         2.28206       -0.249299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53881021     iterations=    26 aa      1.01577       -0.142956         1.73756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64149144     iterations=    10 aa      1.50413        -1.53136       -0.164125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68530918     iterations=    14 aa     -2.13030        -1.31326         1.53681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36510690     iterations=    13 aa      2.22151       -0.883367E-01    0.376744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36510690     iterations=    16 aa    -0.938642        0.153119        0.399907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44116390     iterations=    17 aa    -0.900093        0.251400         1.49071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37534757     iterations=     9 aa    -0.620189         1.82284        -1.60536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68530918     iterations=     9 aa    -0.227697E-01    -1.22383        -1.35448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68530918     iterations=    10 aa    -0.517555         2.01479       -0.618323    
guidesymopt> BEST orientation guidesym value     -21.15289951     for aa      1.926656630        -2.032733792         1.260024278     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5147665     RMS=    0.7565836464E-02
guidesymcheck> mean and sd:         0.4103090480        0.3444844247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8239660060        1.8239660060       -3.3126426757
guidesymcheck> mean and sd:         0.4315830536        0.3650666525 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46964 E=    -120.213013893055     steps=  104 RMS= 0.65245E-02 Markov E=    -120.514766475433     t=     2838.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46965 E=    -120.486283395462     steps=   81 RMS= 0.67174E-02 Markov E=    -120.514766475433     t=     2838.5
guidesymopt> initial guidesym value for identity orientation=    -20.05045467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55021866    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04642217     iterations=    15 aa     0.213218        0.863075        0.920215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15992649     iterations=     7 aa     -1.85796       -0.200153E-01    -2.48838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45718994     iterations=    17 aa     0.117919        -2.32181       -0.976504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32212742     iterations=    16 aa     -2.39573        -1.37394        -1.32528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42050874     iterations=    18 aa    -0.778991        0.463449        0.744963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05232182     iterations=    10 aa      1.92313        0.443013         2.37589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18558023     iterations=    13 aa      1.02600        0.987683        -2.11250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45718994     iterations=    10 aa     0.527081         1.22660        -2.38205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94333408     iterations=     8 aa     -1.21323        0.556858         2.36526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28931917     iterations=    11 aa      1.61718        -1.85680        -1.80503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26563061     iterations=    12 aa      1.43944        0.259615        0.612669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42050874     iterations=     9 aa      1.84515        -1.33742        0.327725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14299568     iterations=     9 aa     0.314799E-01    0.203185        0.243527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45718994     iterations=    10 aa      1.64117        -1.37991       -0.686502E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28931917     iterations=    13 aa     -1.36692        0.116401        -1.23990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28931917     iterations=     8 aa      1.49558         1.12885        0.663581E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26563061     iterations=    17 aa     0.467874        -1.64214        -1.74395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16805958     iterations=     9 aa      1.63336       -0.769648         1.90917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15992649     iterations=    16 aa     0.689422E-01     1.85793       -0.352096E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43319138     iterations=     9 aa     -1.06533         2.58947        -1.51448    
guidesymopt> BEST orientation guidesym value     -21.04642217     for aa     0.2132183365        0.8630749004        0.9202147682     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4862834     RMS=    0.6717420277E-02
guidesymcheck> mean and sd:         0.4215287608        0.3539589728 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4128830118        0.3595541884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7291634621        2.8720459731       -3.2989728565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46966 E=    -120.537172556312     steps=  128 RMS= 0.64452E-02 Markov E=    -120.486283395462     t=     2838.6
guidesymopt> initial guidesym value for identity orientation=    -20.14564572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68808829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48251806     iterations=    32 aa      1.29458         1.14041         1.30727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66149840     iterations=    13 aa    -0.826627        0.484811        0.147678    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68808829     iterations=    20 aa     -1.28869       -0.969956        -2.72942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08966199     iterations=    11 aa    -0.390775         1.48874        -2.53088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25601676     iterations=     8 aa     -2.85429        0.754582       -0.174906E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42685287     iterations=    11 aa      1.10565        -1.75565        -2.19458    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74064829     iterations=    20 aa     0.939101         2.04422        0.370335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25085665     iterations=     6 aa      2.97447        0.553086       -0.467475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15877540     iterations=    10 aa     -1.40046        -1.43641        -1.29735    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74064829     iterations=     8 aa    -0.195902       -0.945484         1.04805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48251806     iterations=    19 aa     0.526365         2.27758        -2.30435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48251806     iterations=     7 aa    -0.192420         2.02644        -1.96737    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74064829     iterations=    15 aa      2.40282       -0.600901        -1.05875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66149840     iterations=    28 aa     0.222226         1.16441        -2.08406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14481256     iterations=    21 aa      1.67109       -0.832537         2.08208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25601676     iterations=    10 aa      1.92272        -2.64966        0.211446    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74064829     iterations=     8 aa     -2.04790         1.94584         1.39564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15877540     iterations=     8 aa    -0.994686         1.01788         1.01183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68808829     iterations=    12 aa     0.236628         2.20089       -0.909565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09680097     iterations=     8 aa    -0.780473        0.245111         2.37384    
guidesymopt> BEST orientation guidesym value     -20.74064829     for aa     -2.047896801         1.945843813         1.395642434     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5371726     RMS=    0.6445152237E-02
guidesymcheck> mean and sd:         0.4784016388        0.3351599804 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670057195        0.3130644825 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46967 E=    -120.226891094316     steps=   98 RMS= 0.67740E-02 Markov E=    -120.537172556312     t=     2838.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46968 E=    -119.340220931793     steps=  129 RMS= 0.44821E-02 Markov E=    -120.537172556312     t=     2838.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46969 E=    -120.418318878725     steps=   67 RMS= 0.74893E-02 Markov E=    -120.537172556312     t=     2838.8
guidesymopt> initial guidesym value for identity orientation=    -20.19148052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27698251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22482093     iterations=    17 aa     -1.00361         1.00549        0.886279    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53314618     iterations=     8 aa     0.919200       -0.925433        -2.20607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27698251     iterations=     9 aa    -0.972250E-01    0.140959         1.56326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25220508     iterations=     9 aa      1.49259        -1.44880       -0.472979    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69178847     iterations=    15 aa     -1.60488         2.13076         1.36438    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69178847     iterations=    12 aa      2.31640        -1.06179        -1.24569    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98794938     iterations=    10 aa     -2.17362       -0.865454       -0.436048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68833764     iterations=    28 aa      2.10633         1.44558         1.23529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69178847     iterations=    15 aa    -0.389782       -0.893647        0.654937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06137235     iterations=    20 aa     0.934553        -2.36967        0.277153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69178847     iterations=    10 aa    -0.454319       -0.854157        0.512309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69178847     iterations=    11 aa     -1.00968         2.30404         1.20461    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98794938     iterations=    13 aa      1.38249        -2.30215         1.16014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15917506     iterations=    10 aa     0.119871E-01    -1.90767       -0.642222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68833764     iterations=     9 aa     -1.03214       -0.477844         1.94064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47217824     iterations=     8 aa     -1.56436       -0.348885        0.524571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69178847     iterations=    16 aa      2.36783       -0.656484        -1.11923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42177762     iterations=     7 aa      1.39933        -1.22851        -1.83530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79970126     iterations=    12 aa    -0.602957         2.09329       -0.393055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15917506     iterations=    12 aa     0.913467         1.24573        -1.84604    
guidesymopt> BEST orientation guidesym value     -20.98794938     for aa      1.382488601        -2.302153816         1.160137217     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4183189     RMS=    0.7489270681E-02
guidesymcheck> mean and sd:         0.4091989823        0.3480974085 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.5669619839        1.5669619839       -2.5388867893
      49        2.1910224132        2.1910224132       -3.5157089931
guidesymcheck> suggest replacing atom       49 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46970 E=     -119.3337968071 steps=   77 RMS= 0.66369E-02                               t=     2838.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46971 E=     -119.8779940669 steps=  120 RMS= 0.68490E-02                               t=     2838.9
guidesymcheck> mean and sd:         0.3969414524        0.2662221234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2255390025        2.0226134356       -3.4103307801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46972 E=    -120.009886211749     steps=   90 RMS= 0.69182E-02 Markov E=    -120.418318878725     t=     2839.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46973 E=    -118.592747270388     steps=  136 RMS= 0.73164E-02 Markov E=    -120.418318878725     t=     2839.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46974 E=    -120.522051430177     steps=   83 RMS= 0.79505E-02 Markov E=    -120.418318878725     t=     2839.1
guidesymopt> initial guidesym value for identity orientation=    -20.25469384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99158045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60978457     iterations=    12 aa     -2.23662        -1.00734        0.937925    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12656186     iterations=    15 aa     -2.00306        -1.14534       -0.239463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86568847     iterations=    11 aa    -0.680635E-01     1.26684         2.13126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99158045     iterations=     7 aa     0.432042       -0.833260       -0.247450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32002008     iterations=    20 aa      1.28263        0.252888       -0.378923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32632838     iterations=    10 aa     0.210436        0.859497E-02    0.623403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24781446     iterations=     8 aa     -1.79013        -1.35829         1.38545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44633393     iterations=     9 aa      1.56584        0.681450        -1.66416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44139144     iterations=     7 aa     -1.51420         1.02766         1.86333    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29908608     iterations=     8 aa     -1.45138        -1.88198       -0.451132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83759401     iterations=    19 aa    -0.940891       -0.200872         1.72270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23090860     iterations=    11 aa      1.61168         2.85492       -0.583584    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12656186     iterations=     8 aa     0.626413        -2.47330         1.00575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48025209     iterations=     9 aa      1.06867         2.24799        0.360265    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12656186     iterations=    11 aa     -2.39065       -0.176414       -0.677199    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12656186     iterations=    12 aa     -1.01143        -2.09382        0.377310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44139144     iterations=    12 aa      1.68830        0.459576        -1.67401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60978457     iterations=    12 aa    -0.796133         2.23185       -0.739346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25874836     iterations=     7 aa     -2.26384       -0.756864        -1.89977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48025209     iterations=    20 aa     0.515211       -0.824341         2.68473    
guidesymopt> BEST orientation guidesym value     -21.12656186     for aa     0.6264134859        -2.473298034         1.005751387     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5220514     RMS=    0.7950454567E-02
guidesymcheck> mean and sd:         0.4096020792        0.3514708924 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6509169901        1.6509169901       -3.3129125944
      25        1.9978440121        1.9978440121       -2.9007541210
guidesymcheck> suggest replacing atom       25 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46975 E=     -120.2310633624 steps=   90 RMS= 0.66474E-02                               t=     2839.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46976 E=     -119.9701850761 steps=  112 RMS= 0.79650E-02                               t=     2839.3
guidesymcheck> mean and sd:         0.3942669644        0.2773120381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3148024804        2.6263989209       -3.7352151901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46977 E=    -118.897868864339     steps=   86 RMS= 0.70286E-02 Markov E=    -120.522051430177     t=     2839.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46978 E=    -119.951677611748     steps=  124 RMS= 0.62984E-02 Markov E=    -120.522051430177     t=     2839.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46979 E=    -120.316363418931     steps=  103 RMS= 0.67502E-02 Markov E=    -120.522051430177     t=     2839.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46980 E=    -120.411729186492     steps=   95 RMS= 0.69122E-02 Markov E=    -120.522051430177     t=     2839.5
guidesymopt> initial guidesym value for identity orientation=    -20.26710689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42659739    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55926018     iterations=     9 aa     -2.36013        0.100924        0.540285    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01736419     iterations=    12 aa     0.637855         2.31372       -0.967505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68053556     iterations=    13 aa      1.09815        -1.87865       -0.474641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29156874     iterations=     9 aa    -0.495707E-03    -1.71094        0.408785E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68053556     iterations=    12 aa      2.11531       -0.503185        0.464060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42562377     iterations=    11 aa      1.60532       -0.982580        -1.72472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38925156     iterations=     6 aa     0.601214         1.27378        -1.10582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42562377     iterations=    11 aa      1.37459        0.755337       -0.153017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42659739     iterations=     8 aa    -0.117522        0.170280        -1.64925    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24504971     iterations=    16 aa    -0.324776        0.974367         2.11271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26125793     iterations=     7 aa      1.03136        0.734816       -0.276760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25676179     iterations=     5 aa    -0.220938        -2.06422       -0.176209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42562377     iterations=     9 aa     0.494155         1.59126         1.03917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12602920     iterations=     9 aa    -0.634762        0.205359       -0.620207    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42562377     iterations=     7 aa     -1.55704         1.18774        -1.85118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55926018     iterations=     9 aa    -0.182838         2.48051       -0.885424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01736419     iterations=    17 aa      1.36519         2.15748        -1.21233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42562377     iterations=     6 aa     -1.67575        0.162312        -1.07512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24427853     iterations=    13 aa     0.876219        0.873491        -2.01124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68053556     iterations=    15 aa      2.25530        0.350966        0.887380    
guidesymopt> BEST orientation guidesym value     -21.24504971     for aa    -0.3247759559        0.9743672608         2.112714164     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4117292     RMS=    0.6912167825E-02
guidesymcheck> mean and sd:         0.3934171200        0.2978340242 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4267294357        0.3789613465 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.5872843277        1.7077425788       -2.9349059395
      25        1.8537856201        2.3543101998       -2.8629149837
guidesymcheck> suggest replacing atom       25 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46981 E=     -119.8103866768 steps=  129 RMS= 0.69134E-02                               t=     2839.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46982 E=     -118.9755865458 steps=   58 RMS= 0.67022E-02                               t=     2839.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46983 E=    -119.634068606194     steps=   90 RMS= 0.67702E-02 Markov E=    -120.411729186492     t=     2839.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46984 E=    -119.261798552938     steps=  186 RMS= 0.57047E-02 Markov E=    -120.411729186492     t=     2839.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46985 E=    -119.745418770115     steps=   99 RMS= 0.79487E-02 Markov E=    -120.411729186492     t=     2839.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46986 E=    -119.589627720336     steps=  108 RMS= 0.64192E-02 Markov E=    -120.411729186492     t=     2839.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46987 E=    -120.067107659353     steps=   80 RMS= 0.68674E-02 Markov E=    -120.411729186492     t=     2839.9
guidesymopt> initial guidesym value for identity orientation=    -20.11377906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18032600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64781823     iterations=     7 aa    -0.171961         2.61301         1.31707    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64781823     iterations=     8 aa    -0.958116       -0.740197E-01   -0.404796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74194371     iterations=    15 aa      1.07272        0.554218E-02     1.66923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74194371     iterations=    16 aa    -0.884103         2.03291       -0.284090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33946635     iterations=    26 aa     0.854624        -1.52771        -1.60947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33946635     iterations=    17 aa     0.572668         2.45515        -2.30944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64781823     iterations=     9 aa    -0.962443        0.309386        -1.11696    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18032600     iterations=    10 aa    -0.879699        -2.17577        0.447795    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74194371     iterations=    12 aa      1.11714        0.197626         1.97172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45702811     iterations=     7 aa      1.98585       -0.757619        0.380093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42713917     iterations=    14 aa     0.646653       -0.588998       -0.496114    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18032600     iterations=    18 aa     -1.69480        -1.56088        0.765179E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31225075     iterations=    13 aa      2.04489         2.36031        0.348611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28055716     iterations=    10 aa     -1.06480        0.798689        0.113902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33946635     iterations=     9 aa    -0.222906        -2.21305        -2.37113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74194371     iterations=     8 aa    -0.411867        -1.04075        -1.90429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38368990     iterations=     9 aa      1.97667       -0.682199         1.41053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08759328     iterations=    11 aa     0.568122        0.311285         1.01816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42713917     iterations=    15 aa     0.287790       -0.912459        -1.47427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74194371     iterations=    14 aa    -0.573343         2.16483       -0.449509    
guidesymopt> BEST orientation guidesym value     -21.18032600     for aa    -0.8796993241        -2.175770428        0.4477952555     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0671077     RMS=    0.6867445301E-02
guidesymcheck> mean and sd:         0.4346091813        0.3976177749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.1649088703        2.1649088703       -3.1486378549
guidesymcheck> mean and sd:         0.4037389361        0.3168271221 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46988 E=    -119.901678269069     steps=   97 RMS= 0.72505E-02 Markov E=    -120.067107659353     t=     2840.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46989 E=    -118.858812264320     steps=   96 RMS= 0.75538E-02 Markov E=    -120.067107659353     t=     2840.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46990 E=    -120.583873738751     steps=  117 RMS= 0.66360E-02 Markov E=    -120.067107659353     t=     2840.1
guidesymopt> initial guidesym value for identity orientation=    -20.32268319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45942584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95013887     iterations=    16 aa     0.269004         2.25179        0.689497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29027011     iterations=    11 aa     -1.65441        -2.35345        0.121697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39694620     iterations=    12 aa     -1.59980       -0.803028        -1.20433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69529234     iterations=     9 aa    -0.912371E-01    0.173005        -1.61276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67775695     iterations=    15 aa      1.29977         2.62112         1.57923    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45942584     iterations=     8 aa     0.938835       -0.582763        -2.43311    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95013887     iterations=     8 aa      1.01922       -0.997874         2.73092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36799621     iterations=    14 aa     0.983476        -1.56709        0.489089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55205101     iterations=     9 aa    -0.814610       -0.525504E-01     1.86981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61179131     iterations=    11 aa    -0.263586         1.52276        -2.91826    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.45942584     iterations=     7 aa     -1.85211        -1.39158       -0.115901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91902732     iterations=    18 aa      1.15092        0.668614         2.60781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91902732     iterations=    11 aa      1.15293        0.482828         2.39024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95013887     iterations=    20 aa     -1.10655        0.149564        -1.75785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43677900     iterations=    12 aa      1.38285        0.461673        0.273591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55205101     iterations=    18 aa    -0.764074        0.989253E-01     1.50496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50907300     iterations=    18 aa      1.83211        0.937960        -1.10045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37488770     iterations=    15 aa     0.511902        -1.39170       -0.438807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55050424     iterations=    14 aa     -1.41795        0.842715       -0.600025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27890053     iterations=     8 aa     -2.15699        -2.10397        0.364051    
guidesymopt> BEST orientation guidesym value     -21.45942584     for aa      1.713382738        -2.219921220         1.225493671     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5838737     RMS=    0.6636014207E-02
guidesymcheck> mean and sd:         0.3854443898        0.3765069791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.3357029840        2.3357029840       -2.9710239298
guidesymcheck> mean and sd:         0.3788228366        0.3417761487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9526988217        2.6209594421       -3.3661652350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46991 E=    -120.142235525405     steps=  105 RMS= 0.71136E-02 Markov E=    -120.583873738751     t=     2840.2
guidesymopt> initial guidesym value for identity orientation=    -20.40953331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54661692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54661692     iterations=     8 aa      2.00293         2.21981        0.311146E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49730299     iterations=    11 aa     -1.32937        -1.62782        0.598539    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71110633     iterations=    11 aa    -0.738063        -1.14686        -2.54139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18785745     iterations=     7 aa     0.979849        -1.69232         2.33775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31763463     iterations=     7 aa     -2.49717       -0.189582        -1.80207    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71322935     iterations=     9 aa      1.43979        -1.90678        -1.31965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68531145     iterations=     7 aa    -0.538248         2.07378        -2.02399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43034723     iterations=    12 aa     -1.04323        -2.65125        0.127309    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32228633     iterations=    13 aa    -0.620596        -2.31861        0.463745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54661692     iterations=    11 aa      2.85737        -1.09762       -0.205483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81979330     iterations=     6 aa      1.07763        -1.18072         2.57895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57464825     iterations=     8 aa    -0.100196        -1.31127       -0.920591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81979330     iterations=    30 aa    -0.441224         2.21419         1.14777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53763508     iterations=     7 aa     -1.27504       -0.747430        -1.13091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49730299     iterations=     9 aa     -2.03645       -0.315502       -0.306025    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32228633     iterations=    12 aa     0.870728        0.461468E-01    -1.46175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65871830     iterations=    20 aa    -0.944517        -1.76306         1.78402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57464825     iterations=    14 aa     0.969794       -0.849391        0.675506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54661692     iterations=    13 aa      2.50478         1.63216       -0.281120E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63882940     iterations=    10 aa    -0.107126         2.73396       -0.446693    
guidesymopt> BEST orientation guidesym value     -21.32228633     for aa     0.8707279759        0.4614675165E-01    -1.461752556     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1422355     RMS=    0.7113556841E-02
guidesymcheck> mean and sd:         0.3947097476        0.3588836295 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.4855709122        1.4855709122       -3.7342285323
      52        1.6789488921        1.6789488921       -3.3344645225
guidesymcheck> suggest replacing atom       52 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46992 E=     -120.3522693879 steps=  123 RMS= 0.61318E-02                               t=     2840.3
guidesymcheck> suggest replacing atom       27 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      46993 E=     -118.0777726710 steps=   60 RMS= 0.70431E-02                               t=     2840.4
guidesymcheck> mean and sd:         0.4002627005        0.3882554654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.2931084565        2.9472127854       -3.2177394442
guidesymcheck> new minimum improves the energy from     -120.1422355     to     -120.3522694    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46994 E=    -120.085391794084     steps=   93 RMS= 0.79724E-02 Markov E=    -120.352269387869     t=     2840.4
guidesymopt> initial guidesym value for identity orientation=    -20.38200161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51777065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59126725     iterations=    15 aa    -0.670170         2.13154       -0.344688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51777065     iterations=    12 aa     0.953580       -0.690135        -1.73270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52263858     iterations=    13 aa    -0.908926        -1.39905         1.32294    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04214567     iterations=     7 aa    -0.964404        -2.37413        -1.32141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33425708     iterations=     7 aa     0.557578E-01    0.479614       -0.684318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44908071     iterations=     6 aa      2.19855       -0.535169E-01    -1.70924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52263858     iterations=    14 aa    -0.523714E-01    -1.99113         2.08298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54554112     iterations=     7 aa     0.228101         2.17693        -1.15087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43609989     iterations=    16 aa     0.199302       -0.672284E-01    -2.27327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41635597     iterations=     8 aa      1.97930        0.561662        -1.63809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57152797     iterations=    16 aa    -0.219452        -1.10421         1.13454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58269232     iterations=     6 aa    -0.292555         1.94378       -0.471484    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04214567     iterations=    18 aa      1.28400        -1.75552       -0.319019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42281625     iterations=     8 aa     0.875473         2.18010       -0.369087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52202573     iterations=     8 aa    -0.244193        0.823569       -0.248843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57152797     iterations=    14 aa     -1.05792       -0.288429       -0.862571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33425708     iterations=     6 aa     0.552727        0.308946        -2.52599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57152797     iterations=    10 aa     -1.19745        0.290520        -1.75230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37778869     iterations=     8 aa      2.52296        -1.45429       -0.612995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12244476     iterations=     9 aa      1.84077       -0.252741        0.393599    
guidesymopt> BEST orientation guidesym value     -21.04214567     for aa      1.284004383        -1.755521244       -0.3190193718     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3522694     RMS=    0.7972383427E-02
guidesymcheck> mean and sd:         0.4737182261        0.3946999357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4514309015        0.3917961419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.1678282235        2.5690775432       -2.9503141299
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46995 E=    -118.505714659821     steps=  125 RMS= 0.64255E-02 Markov E=    -120.352269387869     t=     2840.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46996 E=    -119.402006862937     steps=   93 RMS= 0.79504E-02 Markov E=    -120.352269387869     t=     2840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46997 E=    -119.428397487004     steps=  101 RMS= 0.69215E-02 Markov E=    -120.352269387869     t=     2840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46998 E=    -120.484338233848     steps=   70 RMS= 0.72245E-02 Markov E=    -120.352269387869     t=     2840.7
guidesymopt> initial guidesym value for identity orientation=    -20.29099603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86168245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24471612     iterations=    11 aa    -0.922431         1.17404        0.920365    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73889914     iterations=    11 aa     -1.05320       -0.166537        -1.05129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55353249     iterations=    17 aa     0.991106       -0.498612       -0.427107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24471612     iterations=     9 aa    -0.493178         1.35221        0.405886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79143630     iterations=    17 aa     0.617300E-01    -1.03445       -0.997908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79143630     iterations=    11 aa    -0.224931         2.19913       -0.575240    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85938473     iterations=     9 aa    -0.257566         1.04784        -1.15587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55353249     iterations=    13 aa    -0.978173         2.00462        -1.06165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43700235     iterations=     7 aa    -0.540590       -0.707750        -1.22925    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86168245     iterations=    28 aa    -0.304190        -2.36140        0.522425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53130057     iterations=    12 aa      1.37513        0.943676        0.906968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12374345     iterations=     9 aa      1.77297       -0.267071         1.20621    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85938473     iterations=    12 aa     -1.03188        -1.00615         2.58427    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86168245     iterations=    26 aa     0.998822       -0.276909        -2.20558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79143630     iterations=    11 aa     -2.06907        0.833079        0.661576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66151974     iterations=     8 aa     0.573440        0.180121         2.14162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41337876     iterations=     7 aa      2.61238        0.921535       -0.158904E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85938473     iterations=    14 aa     -1.01057        0.261472        0.802251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66151974     iterations=    10 aa     0.197048         2.76482       -0.519754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66151974     iterations=    10 aa     0.575745        0.264164         2.38443    
guidesymopt> BEST orientation guidesym value     -20.86168245     for aa     -2.262047598       -0.7832100694       -0.5722022799     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4843382     RMS=    0.7224516421E-02
guidesymcheck> mean and sd:         0.4503562472        0.3451471476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.8046041005        1.8046041005       -2.7053702346
guidesymcheck> mean and sd:         0.4726852098        0.3420382912 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5813060117        1.9545756926       -3.5740894031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      46999 E=    -120.854346909869     steps=   77 RMS= 0.71836E-02 Markov E=    -120.484338233848     t=     2840.7
guidesymopt> initial guidesym value for identity orientation=    -20.00834702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50991337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42380652     iterations=     8 aa    -0.369075         2.36796         1.06510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27223164     iterations=    15 aa    -0.732313        -2.28821       -0.720538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22049025     iterations=    14 aa     -1.55493       -0.839048        -1.70826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18502697     iterations=    15 aa      2.13406       -0.289254       -0.642487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23587460     iterations=    11 aa     0.845467       -0.881921        0.594066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24658975     iterations=    17 aa      2.80748        -1.15548        0.410290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34196521     iterations=     7 aa      1.19874        -1.46103        -1.54256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90901117     iterations=    11 aa    -0.319725         1.67559       -0.535492    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91764195     iterations=     8 aa      1.02588       -0.416209        -2.42183    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21572693     iterations=    12 aa     -1.42050        0.712760E-01     1.23564    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91764195     iterations=    13 aa     0.762487        -2.39436        0.906214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90901117     iterations=     7 aa    -0.882201E-01    -1.53902       -0.972216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34196521     iterations=    12 aa      1.43080        -1.04935        -1.19467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32664453     iterations=    12 aa     0.150423         1.79342        0.266986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24658975     iterations=    21 aa      1.27694        -2.60056        0.217754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34196521     iterations=     8 aa     -1.26843       -0.902920        0.727612    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26407525     iterations=     8 aa    -0.307408        0.101441        -1.25943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27223164     iterations=     7 aa    -0.671819        0.572374        0.852769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26407525     iterations=    17 aa      1.36391         2.56814        0.307440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15100961     iterations=     9 aa    -0.999783         1.63823       -0.442905    
guidesymopt> BEST orientation guidesym value     -20.91764195     for aa      1.025877630       -0.4162093846        -2.421831284     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8543469     RMS=    0.7183644069E-02
guidesymcheck> mean and sd:         0.4222149000        0.3479289201 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3901992097        0.3032541656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3224039322        1.6303878316       -3.6396212473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47000 E=    -119.577859048915     steps=  199 RMS= 0.70557E-02 Markov E=    -120.854346909869     t=     2840.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47001 E=    -119.572306980975     steps=  105 RMS= 0.66768E-02 Markov E=    -120.854346909869     t=     2841.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47002 E=    -120.853961199163     steps=   97 RMS= 0.76178E-02 Markov E=    -120.854346909869     t=     2841.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47003 E=    -120.263081374261     steps=   82 RMS= 0.74179E-02 Markov E=    -120.853961199163     t=     2841.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47004 E=    -120.120089813733     steps=   79 RMS= 0.78814E-02 Markov E=    -120.853961199163     t=     2841.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47005 E=    -119.771666601861     steps=   57 RMS= 0.51748E-02 Markov E=    -120.853961199163     t=     2841.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47006 E=    -120.851518225878     steps=   71 RMS= 0.75787E-02 Markov E=    -120.853961199163     t=     2841.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47007 E=    -120.853639836356     steps=   94 RMS= 0.66663E-02 Markov E=    -120.851518225878     t=     2841.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47008 E=    -120.429723771488     steps=   89 RMS= 0.71176E-02 Markov E=    -120.853639836356     t=     2841.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47009 E=    -120.072329288045     steps=   67 RMS= 0.69139E-02 Markov E=    -120.853639836356     t=     2841.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47010 E=    -120.718460646325     steps=   82 RMS= 0.71290E-02 Markov E=    -120.853639836356     t=     2841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47011 E=    -119.193434644050     steps=   67 RMS= 0.63277E-02 Markov E=    -120.853639836356     t=     2841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47012 E=    -120.854640350721     steps=   63 RMS= 0.55840E-02 Markov E=    -120.853639836356     t=     2841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47013 E=    -120.852821403286     steps=  118 RMS= 0.65952E-02 Markov E=    -120.854640350721     t=     2841.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47014 E=    -120.856024228822     steps=   72 RMS= 0.69865E-02 Markov E=    -120.852821403286     t=     2841.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47015 E=    -120.084257184213     steps=   77 RMS= 0.65608E-02 Markov E=    -120.856024228822     t=     2841.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47016 E=    -120.853606669559     steps=   62 RMS= 0.61971E-02 Markov E=    -120.856024228822     t=     2841.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47017 E=    -120.853807100967     steps=   61 RMS= 0.71811E-02 Markov E=    -120.853606669559     t=     2841.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47018 E=    -120.543425398751     steps=  104 RMS= 0.69807E-02 Markov E=    -120.853807100967     t=     2841.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47019 E=    -119.874154674203     steps=   89 RMS= 0.59150E-02 Markov E=    -120.853807100967     t=     2841.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47020 E=    -119.390368239382     steps=   82 RMS= 0.78809E-02 Markov E=    -120.853807100967     t=     2841.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47021 E=    -119.555737431309     steps=  152 RMS= 0.78970E-02 Markov E=    -120.853807100967     t=     2841.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47022 E=    -120.106318436316     steps=   75 RMS= 0.72474E-02 Markov E=    -120.853807100967     t=     2842.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47023 E=    -120.194191296526     steps=  118 RMS= 0.74005E-02 Markov E=    -120.853807100967     t=     2842.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47024 E=    -119.873054379040     steps=   79 RMS= 0.77952E-02 Markov E=    -120.853807100967     t=     2842.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47025 E=    -120.576297622382     steps=   91 RMS= 0.58114E-02 Markov E=    -120.853807100967     t=     2842.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47026 E=    -120.648977489498     steps=   95 RMS= 0.68974E-02 Markov E=    -120.853807100967     t=     2842.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47027 E=    -120.853417953503     steps=   68 RMS= 0.60117E-02 Markov E=    -120.853807100967     t=     2842.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47028 E=    -119.654128553489     steps=  104 RMS= 0.53415E-02 Markov E=    -120.853417953503     t=     2842.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47029 E=    -119.746759458566     steps=   76 RMS= 0.67769E-02 Markov E=    -120.853417953503     t=     2842.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47030 E=    -120.520684393791     steps=   68 RMS= 0.59678E-02 Markov E=    -120.853417953503     t=     2842.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47031 E=    -120.006184835663     steps=  101 RMS= 0.60655E-02 Markov E=    -120.853417953503     t=     2842.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47032 E=    -119.166124224614     steps=  133 RMS= 0.78129E-02 Markov E=    -120.853417953503     t=     2842.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47033 E=    -120.419725563358     steps=   81 RMS= 0.67748E-02 Markov E=    -120.853417953503     t=     2842.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47034 E=    -120.853761606457     steps=   73 RMS= 0.63149E-02 Markov E=    -120.853417953503     t=     2842.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47035 E=    -119.852242657260     steps=   72 RMS= 0.75576E-02 Markov E=    -120.853761606457     t=     2842.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47036 E=    -120.196028853927     steps=  125 RMS= 0.70450E-02 Markov E=    -120.853761606457     t=     2842.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47037 E=    -120.684853635820     steps=  108 RMS= 0.67829E-02 Markov E=    -120.853761606457     t=     2842.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47038 E=    -120.851755580605     steps=   84 RMS= 0.67427E-02 Markov E=    -120.853761606457     t=     2842.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47039 E=    -120.855358922084     steps=   56 RMS= 0.55627E-02 Markov E=    -120.851755580605     t=     2842.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47040 E=    -120.236553933210     steps=   89 RMS= 0.79221E-02 Markov E=    -120.855358922084     t=     2842.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47041 E=    -119.579385041906     steps=   89 RMS= 0.66795E-02 Markov E=    -120.855358922084     t=     2842.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47042 E=    -120.856368867316     steps=   61 RMS= 0.69156E-02 Markov E=    -120.855358922084     t=     2843.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47043 E=    -120.329811341720     steps=   64 RMS= 0.76086E-02 Markov E=    -120.856368867316     t=     2843.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47044 E=    -120.853506149556     steps=   60 RMS= 0.78892E-02 Markov E=    -120.856368867316     t=     2843.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47045 E=    -119.478787063817     steps=  133 RMS= 0.79218E-02 Markov E=    -120.853506149556     t=     2843.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47046 E=    -119.831928395684     steps=   97 RMS= 0.46990E-02 Markov E=    -120.853506149556     t=     2843.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47047 E=    -120.103307564196     steps=  139 RMS= 0.58452E-02 Markov E=    -120.853506149556     t=     2843.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47048 E=    -120.649428299432     steps=   98 RMS= 0.63080E-02 Markov E=    -120.853506149556     t=     2843.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47049 E=    -120.854855965165     steps=   68 RMS= 0.70897E-02 Markov E=    -120.853506149556     t=     2843.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47050 E=    -120.853679455086     steps=  103 RMS= 0.78024E-02 Markov E=    -120.854855965165     t=     2843.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47051 E=    -120.380386262664     steps=  141 RMS= 0.71579E-02 Markov E=    -120.853679455086     t=     2843.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47052 E=    -120.852961548101     steps=   63 RMS= 0.67123E-02 Markov E=    -120.853679455086     t=     2843.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47053 E=    -120.196157814344     steps=  105 RMS= 0.79635E-02 Markov E=    -120.852961548101     t=     2843.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47054 E=    -120.335330607276     steps=   74 RMS= 0.75186E-02 Markov E=    -120.852961548101     t=     2843.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47055 E=    -120.853214515714     steps=   86 RMS= 0.66458E-02 Markov E=    -120.852961548101     t=     2843.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47056 E=    -119.798458583744     steps=  112 RMS= 0.70107E-02 Markov E=    -120.853214515714     t=     2843.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47057 E=    -118.277084584021     steps=  122 RMS= 0.56145E-02 Markov E=    -120.853214515714     t=     2843.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47058 E=    -120.852321300770     steps=   64 RMS= 0.68556E-02 Markov E=    -120.853214515714     t=     2843.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47059 E=    -119.569944488615     steps=   64 RMS= 0.67973E-02 Markov E=    -120.852321300770     t=     2843.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47060 E=    -119.461001748601     steps=   91 RMS= 0.72696E-02 Markov E=    -120.852321300770     t=     2844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47061 E=    -120.854480718540     steps=   62 RMS= 0.79647E-02 Markov E=    -120.852321300770     t=     2844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47062 E=    -119.665227412688     steps=  124 RMS= 0.66244E-02 Markov E=    -120.854480718540     t=     2844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47063 E=    -120.324559819155     steps=  107 RMS= 0.70076E-02 Markov E=    -120.854480718540     t=     2844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47064 E=    -120.459214008230     steps=   68 RMS= 0.79875E-02 Markov E=    -120.854480718540     t=     2844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47065 E=    -119.707944079858     steps=   99 RMS= 0.76294E-02 Markov E=    -120.854480718540     t=     2844.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47066 E=    -120.853389640578     steps=   68 RMS= 0.70596E-02 Markov E=    -120.854480718540     t=     2844.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47067 E=    -120.226034122219     steps=  102 RMS= 0.53272E-02 Markov E=    -120.853389640578     t=     2844.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47068 E=    -118.942067893444     steps=  165 RMS= 0.69811E-02 Markov E=    -120.853389640578     t=     2844.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47069 E=    -119.465040149619     steps=  105 RMS= 0.61086E-02 Markov E=    -120.853389640578     t=     2844.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47070 E=    -119.213871933639     steps=  122 RMS= 0.71724E-02 Markov E=    -120.853389640578     t=     2844.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47071 E=    -120.853797090922     steps=   60 RMS= 0.63762E-02 Markov E=    -120.853389640578     t=     2844.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47072 E=    -119.465079448677     steps=  105 RMS= 0.59191E-02 Markov E=    -120.853797090922     t=     2844.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47073 E=    -120.321801509859     steps=   73 RMS= 0.62267E-02 Markov E=    -120.853797090922     t=     2844.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47074 E=    -119.469441407438     steps=  109 RMS= 0.72357E-02 Markov E=    -120.853797090922     t=     2844.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47075 E=    -120.888263279646     steps=   79 RMS= 0.60521E-02 Markov E=    -120.853797090922     t=     2844.8
guidesymopt> initial guidesym value for identity orientation=    -19.83085419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78322856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06119887     iterations=    16 aa     -1.69867         1.30182        -1.35214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51861023     iterations=    17 aa     -1.07316         2.38215       -0.312526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59602589     iterations=    10 aa      1.21123         1.84904        0.229811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59602589     iterations=    11 aa      2.30670        0.186281       -0.761827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27759461     iterations=    40 aa     -1.10409         1.21929         1.47152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10245124     iterations=    10 aa      1.27301         1.39626         1.14881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19082981     iterations=     7 aa     -2.22240         1.97603        0.451457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51861023     iterations=     5 aa     0.511709       -0.248020        0.523371    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99506449     iterations=    11 aa    -0.206344        0.922034         1.61960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78322856     iterations=    13 aa     -2.43218       -0.486432         1.17562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57399825     iterations=    28 aa    -0.577490        0.645352       -0.152302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24011289     iterations=    10 aa      1.23991       -0.446783        0.678677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24011289     iterations=     8 aa     -1.25873         1.36323       -0.114846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27759461     iterations=    13 aa     -1.67274        0.818688         2.01472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16809775     iterations=     9 aa      2.47197         1.43515        0.118708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96849751     iterations=    12 aa     0.646019        0.895554E-01    0.255829    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99506449     iterations=    23 aa     -2.47435         1.13235        -1.18123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24011289     iterations=    13 aa     -1.97762        -1.03178         1.57420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96849751     iterations=     8 aa    -0.203790E-01    -1.01894        -3.02196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96849751     iterations=    10 aa     0.165871        0.888006         2.63140    
guidesymopt> BEST orientation guidesym value     -20.99506449     for aa    -0.2063437758        0.9220337614         1.619599278     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8882633     RMS=    0.6052083358E-02
guidesymcheck> mean and sd:         0.4128164961        0.3606311012 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3997105031        0.3693764162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.9994628593        2.5606592596       -2.5047134868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47076 E=    -120.888448048276     steps=   75 RMS= 0.70317E-02 Markov E=    -120.888263279646     t=     2844.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47077 E=    -120.887923414510     steps=   56 RMS= 0.74729E-02 Markov E=    -120.888448048276     t=     2844.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47078 E=    -119.384502805490     steps=   90 RMS= 0.66873E-02 Markov E=    -120.887923414510     t=     2844.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47079 E=    -119.765604267447     steps=   76 RMS= 0.59053E-02 Markov E=    -120.887923414510     t=     2845.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47080 E=    -119.261834317740     steps=   89 RMS= 0.78299E-02 Markov E=    -120.887923414510     t=     2845.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47081 E=    -120.888428416428     steps=   91 RMS= 0.62213E-02 Markov E=    -120.887923414510     t=     2845.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47082 E=    -119.785696576703     steps=  126 RMS= 0.61933E-02 Markov E=    -120.888428416428     t=     2845.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47083 E=    -119.578757403264     steps=   63 RMS= 0.59066E-02 Markov E=    -120.888428416428     t=     2845.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47084 E=    -119.793995354577     steps=   71 RMS= 0.54764E-02 Markov E=    -120.888428416428     t=     2845.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47085 E=    -120.888703036857     steps=  108 RMS= 0.67025E-02 Markov E=    -120.888428416428     t=     2845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47086 E=    -120.033960637938     steps=   75 RMS= 0.65276E-02 Markov E=    -120.888703036857     t=     2845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47087 E=    -120.168529247882     steps=   66 RMS= 0.64447E-02 Markov E=    -120.888703036857     t=     2845.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47088 E=    -118.643508081966     steps=  192 RMS= 0.73624E-02 Markov E=    -120.888703036857     t=     2845.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47089 E=    -120.596633421463     steps=   87 RMS= 0.68266E-02 Markov E=    -120.888703036857     t=     2845.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47090 E=    -120.534742230923     steps=   90 RMS= 0.59968E-02 Markov E=    -120.888703036857     t=     2845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47091 E=    -119.977437773196     steps=   74 RMS= 0.68563E-02 Markov E=    -120.888703036857     t=     2845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47092 E=    -120.164447989030     steps=  119 RMS= 0.63505E-02 Markov E=    -120.888703036857     t=     2845.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47093 E=    -118.870241543662     steps=  173 RMS= 0.72020E-02 Markov E=    -120.888703036857     t=     2845.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47094 E=    -119.786466955864     steps=   86 RMS= 0.54741E-02 Markov E=    -120.888703036857     t=     2845.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47095 E=    -119.179653917666     steps=   73 RMS= 0.63980E-02 Markov E=    -120.888703036857     t=     2845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47096 E=    -119.915992307618     steps=  134 RMS= 0.56739E-02 Markov E=    -120.888703036857     t=     2846.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47097 E=    -119.951366388211     steps=   74 RMS= 0.71480E-02 Markov E=    -120.888703036857     t=     2846.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47098 E=    -120.148250954217     steps=   77 RMS= 0.65520E-02 Markov E=    -120.888703036857     t=     2846.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47099 E=    -120.395516307167     steps=   74 RMS= 0.63805E-02 Markov E=    -120.888703036857     t=     2846.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47100 E=    -120.888265053977     steps=   57 RMS= 0.75670E-02 Markov E=    -120.888703036857     t=     2846.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47101 E=    -120.888427791539     steps=   57 RMS= 0.68422E-02 Markov E=    -120.888265053977     t=     2846.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47102 E=    -119.752984640227     steps=   64 RMS= 0.72283E-02 Markov E=    -120.888427791539     t=     2846.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47103 E=    -120.351365569383     steps=   77 RMS= 0.79298E-02 Markov E=    -120.888427791539     t=     2846.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47104 E=    -120.582494818417     steps=   81 RMS= 0.68317E-02 Markov E=    -120.888427791539     t=     2846.3
guidesymopt> initial guidesym value for identity orientation=    -19.73845903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41781675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28061481     iterations=    13 aa      2.37894         1.16608        -1.09875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36987908     iterations=    13 aa    -0.603311         2.37864         1.16644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11927526     iterations=     9 aa     0.921325E-02    0.274504        0.111407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03492264     iterations=    11 aa     -1.50525       -0.775880        -2.18284    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41781675     iterations=     9 aa      1.86771        -1.37782        -1.40227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18400812     iterations=    11 aa     -1.42323        0.400310         1.07084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90262522     iterations=    12 aa    -0.561113        -1.68903         1.60739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05836429     iterations=     7 aa      2.54466         1.27530        0.916905E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03492264     iterations=    10 aa     -1.66721       -0.628776        -2.34565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38386662     iterations=    15 aa     0.124277         2.26083       -0.770724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05836429     iterations=     4 aa    -0.305412        0.341585E-01   -0.717822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20170997     iterations=     8 aa    -0.645507         2.51101       -0.441583    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18400812     iterations=    12 aa     -1.58484       -0.367943E-01     1.54115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96990240     iterations=    12 aa      1.71069        -2.22758       -0.801383    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90775432     iterations=    15 aa     -2.44941         1.30205        -1.19087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11927526     iterations=     7 aa     -3.04857        0.835249       -0.429723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03492264     iterations=    15 aa      1.48965       -0.387262         1.79922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36987908     iterations=    10 aa    -0.749400       -0.627866       -0.298853E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14156294     iterations=    17 aa     -1.84430        -1.34557         1.05724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52793015     iterations=    24 aa      1.76350        -1.43189        0.818926E-01
guidesymopt> BEST orientation guidesym value     -20.90775432     for aa     -2.449405879         1.302048160        -1.190871813     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5824948     RMS=    0.6831703715E-02
guidesymcheck> mean and sd:         0.3940392423        0.3600638971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0012496683        2.0012496683       -3.3768045443
guidesymcheck> mean and sd:         0.4117626352        0.3718217452 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7102650479        2.4831511455       -3.5581836407
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47105 E=    -120.408178594529     steps=   83 RMS= 0.70308E-02 Markov E=    -120.582494818417     t=     2846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47106 E=    -119.903150300747     steps=   88 RMS= 0.59235E-02 Markov E=    -120.582494818417     t=     2846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47107 E=    -118.927534539630     steps=   87 RMS= 0.71663E-02 Markov E=    -120.582494818417     t=     2846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47108 E=    -119.358714521724     steps=  120 RMS= 0.60776E-02 Markov E=    -120.582494818417     t=     2846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47109 E=    -118.952952711185     steps=  121 RMS= 0.67965E-02 Markov E=    -120.582494818417     t=     2846.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47110 E=    -118.547004482140     steps=  110 RMS= 0.67251E-02 Markov E=    -120.582494818417     t=     2846.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47111 E=    -119.928890323010     steps=  104 RMS= 0.79639E-02 Markov E=    -120.582494818417     t=     2846.7
guidesymopt> initial guidesym value for identity orientation=    -19.97099544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59137191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07731538     iterations=     8 aa    -0.148625        -2.10270        -2.07578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28162801     iterations=    12 aa    -0.737945E-01    0.226852        0.827589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28162801     iterations=     8 aa    -0.252047        0.146082         2.28097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32103881     iterations=    10 aa     0.394912         1.46239        -1.47431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07731538     iterations=     6 aa      1.46388       -0.609770       -0.303578    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03726644     iterations=    13 aa      2.43348        -1.63002         1.25063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33638642     iterations=    12 aa    -0.656288       -0.719814        -2.88119    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03726644     iterations=    14 aa      1.51090        -2.21064         1.08470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07731538     iterations=     8 aa     0.279311        -1.92348        -1.81663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01853268     iterations=     9 aa    -0.901868        -2.12310         1.39863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32103881     iterations=    12 aa    -0.239762        -1.91182        -1.05050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58439635     iterations=    13 aa     0.573335        -2.23837       -0.527839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24512427     iterations=    11 aa     -1.90468       -0.438945E-02    0.526025    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03726644     iterations=    15 aa    -0.645550        0.852623         2.40509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24512427     iterations=     8 aa      1.21837       -0.366913        0.153349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28162801     iterations=     9 aa     0.944418E-01    0.215777       -0.619900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24512427     iterations=    16 aa     -1.09685         1.61581       -0.804818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59137191     iterations=    14 aa     0.459659         1.06835        -1.94090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63894012     iterations=    22 aa      1.06877        -2.76018        -1.59197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23931139     iterations=    11 aa     -1.19219        -1.03925       -0.991891    
guidesymopt> BEST orientation guidesym value     -21.03726644     for aa    -0.6455500338        0.8526231583         2.405091637     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9288903     RMS=    0.7963882207E-02
guidesymcheck> mean and sd:         0.4385162437        0.4438821276 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.8196282604        1.8196282604       -3.2749684834
       2        1.8523699529        1.8523699529       -3.9618814953
guidesymcheck> suggest replacing atom        2 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47112 E=     -119.1090146497 steps=   78 RMS= 0.68474E-02                               t=     2846.8
guidesymcheck> suggest replacing atom       55 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47113 E=     -119.6433160841 steps=   63 RMS= 0.64117E-02                               t=     2846.9
guidesymcheck> mean and sd:         0.4195322622        0.4099241677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8485247855        3.6681530459       -2.5254817788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47114 E=    -118.698792449235     steps=  122 RMS= 0.65526E-02 Markov E=    -119.928890323010     t=     2846.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47115 E=    -119.167347013509     steps=   95 RMS= 0.77418E-02 Markov E=    -119.928890323010     t=     2847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47116 E=    -119.127265608498     steps=   91 RMS= 0.75128E-02 Markov E=    -119.928890323010     t=     2847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47117 E=    -118.873805683859     steps=  121 RMS= 0.68475E-02 Markov E=    -119.928890323010     t=     2847.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47118 E=    -119.337181395201     steps=  144 RMS= 0.75387E-02 Markov E=    -119.928890323010     t=     2847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47119 E=    -119.174094138685     steps=  108 RMS= 0.76537E-02 Markov E=    -119.928890323010     t=     2847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47120 E=    -119.652951993312     steps=   89 RMS= 0.73986E-02 Markov E=    -119.928890323010     t=     2847.3
guidesymopt> initial guidesym value for identity orientation=    -19.91411274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77929766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45916088     iterations=    12 aa      1.01768        0.613360         2.44292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42967628     iterations=    12 aa     0.405765        -1.41215        0.725397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45916088     iterations=     9 aa      1.93509         2.04249        -1.32996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21748054     iterations=    13 aa     0.517689E-01    0.260156       -0.269132    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43562800     iterations=    11 aa     0.537589       -0.548707        0.940964    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77929766     iterations=     9 aa    -0.938830       -0.308834       -0.517370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45916088     iterations=     9 aa     -2.40380       -0.289745E-01    0.819559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98723045     iterations=     8 aa    -0.206400       -0.198182        -1.04313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23504557     iterations=    11 aa    -0.819572         1.62069        -1.49937    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92754994     iterations=    24 aa     0.964396        0.504538E-01    -1.65180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43562800     iterations=     9 aa     0.973030       -0.109902E-01     2.40769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77929766     iterations=    11 aa    -0.263668         2.42695         1.14286    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92754994     iterations=    13 aa      2.18677        -1.78577         1.27669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42967628     iterations=    10 aa     -1.85053       -0.134380        -2.08061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77929766     iterations=    16 aa      1.12028         1.90433        0.499212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42967628     iterations=     8 aa     -1.26671       -0.911919        -1.27110    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77929766     iterations=    10 aa    -0.606089       -0.784374        0.575729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77929766     iterations=    13 aa      1.80518         1.19607       -0.164183E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27023743     iterations=    33 aa     -1.69976        -2.04019        -1.35197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96406877     iterations=    11 aa      1.77945         1.28066       -0.792919    
guidesymopt> BEST orientation guidesym value     -20.92754994     for aa     0.9643962668        0.5045377220E-01    -1.651799422     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6529520     RMS=    0.7398644109E-02
guidesymcheck> mean and sd:         0.4187167977        0.3866919852 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6584046815        1.6584046815       -3.5512759591
guidesymcheck> mean and sd:         0.3953404612        0.3794864834 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.8246446119        3.4830492934       -3.5512759591
      24        1.9647194085        3.5387229709       -3.5670425707
guidesymcheck> suggest replacing atom       24 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47121 E=     -119.6529831965 steps=   56 RMS= 0.71845E-02                               t=     2847.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47122 E=     -119.6530899032 steps=   49 RMS= 0.57976E-02                               t=     2847.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47123 E=    -119.942461194810     steps=  192 RMS= 0.74545E-02 Markov E=    -119.652951993312     t=     2847.5
guidesymopt> initial guidesym value for identity orientation=    -20.24222923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74109110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37281140     iterations=     8 aa     0.814984         1.95594         1.92536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48689971     iterations=    15 aa    -0.133484        -1.30679       -0.634983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52809720     iterations=    10 aa    -0.393883        -1.31087       -0.621553E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70237690     iterations=    14 aa     -1.08373        0.595055E-01     1.31049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87210366     iterations=    14 aa     -2.24433        -1.45608         1.43404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32952159     iterations=    14 aa     0.577135        0.705079         2.07619    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93683952     iterations=    12 aa    -0.713325        0.957005         2.70318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50520520     iterations=     7 aa     0.142046        -2.20321         1.16161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34283378     iterations=    15 aa     0.224502         1.62068        -1.98268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38053080     iterations=     6 aa     -2.20353       -0.472228       -0.792740E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36789932     iterations=     8 aa      1.72998        -2.13855       -0.183227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38053080     iterations=    12 aa     0.622458        0.696496         1.03557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47229164     iterations=     7 aa    -0.189150        -1.65062         1.73904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36789932     iterations=    14 aa    -0.416152        0.543535E-01    0.851695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52809720     iterations=    14 aa    -0.387353         1.78191        0.672186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70237690     iterations=    11 aa     0.685684         1.14706        -2.37729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87210366     iterations=     8 aa     -1.89033         1.08946        0.415050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36815250     iterations=     9 aa      3.00309        0.498728       -0.693935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79949547     iterations=    16 aa      1.97019         1.10025       -0.340918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64973663     iterations=     7 aa     0.756241        -1.54219        0.840950    
guidesymopt> BEST orientation guidesym value     -20.93683952     for aa    -0.7133245455        0.9570053610         2.703180050     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9424612     RMS=    0.7454517697E-02
guidesymcheck> mean and sd:         0.4482521340        0.4275604570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.9974834521        2.9974834521       -3.5141331376
guidesymcheck> mean and sd:         0.4115162880        0.3051039375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.7467393777        4.7442228298       -3.5141331376
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47124 E=    -119.289254057959     steps=   99 RMS= 0.41463E-02 Markov E=    -119.942461194810     t=     2847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47125 E=    -119.332846605409     steps=  111 RMS= 0.57127E-02 Markov E=    -119.942461194810     t=     2847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47126 E=    -118.938982952036     steps=  137 RMS= 0.62857E-02 Markov E=    -119.942461194810     t=     2847.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47127 E=    -118.782448121263     steps=   70 RMS= 0.72761E-02 Markov E=    -119.942461194810     t=     2847.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47128 E=    -118.945858068203     steps=  109 RMS= 0.74506E-02 Markov E=    -119.942461194810     t=     2847.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47129 E=    -119.327220906611     steps=  100 RMS= 0.59317E-02 Markov E=    -119.942461194810     t=     2847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47130 E=    -119.530339986650     steps=  122 RMS= 0.68359E-02 Markov E=    -119.942461194810     t=     2847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47131 E=    -119.956368605215     steps=   73 RMS= 0.75384E-02 Markov E=    -119.942461194810     t=     2848.0
guidesymopt> initial guidesym value for identity orientation=    -20.28428291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91813932    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44686516     iterations=    17 aa     0.113724        -1.37363       -0.254429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45559063     iterations=     7 aa      1.22157        -1.59098         1.42688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83106275     iterations=    17 aa     -2.07144        -1.93138        -1.37756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65210395     iterations=    23 aa      2.32560        -1.40310        -2.12487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44801054     iterations=     9 aa    -0.465150        -1.98490        -1.15864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44919268     iterations=    25 aa     0.195933E-01     2.07865         1.64052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44919268     iterations=     9 aa      1.67134        0.458321       -0.160746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33659374     iterations=    14 aa    -0.386781        0.956749E-01    -1.59520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83106275     iterations=    20 aa    -0.906697        0.268554        0.971851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33659374     iterations=     6 aa    -0.330938        0.395923        -2.83578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33659374     iterations=     9 aa    -0.163861       -0.338173         1.09785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45787993     iterations=    18 aa      1.44632       -0.605319       -0.259693    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91813932     iterations=    17 aa     0.592781         2.21209        0.515785    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91813932     iterations=     9 aa    -0.289153         2.39090        0.889315    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91813932     iterations=    20 aa      1.11785         1.95177        0.242806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83106275     iterations=    23 aa     -1.05903       -0.520631         2.31596    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91813932     iterations=    15 aa    -0.691725       -0.584742       -0.231861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83106275     iterations=    17 aa    -0.317275        0.874166       -0.764169    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91719747     iterations=    19 aa      1.45707         2.06313        -1.39481    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98030824     iterations=     8 aa     0.112740        0.962474         1.33237    
guidesymopt> BEST orientation guidesym value     -20.98030824     for aa     0.1127396614        0.9624740085         1.332365789     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9563686     RMS=    0.7538362017E-02
guidesymcheck> mean and sd:         0.4228722214        0.3478316545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9040742491        1.9040742491       -3.5174715344
guidesymcheck> mean and sd:         0.4108509584        0.3355380245 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.1698918776        4.0739661267       -3.5174715344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47132 E=    -119.945934743345     steps=   92 RMS= 0.69727E-02 Markov E=    -119.956368605215     t=     2848.1
guidesymopt> initial guidesym value for identity orientation=    -20.27154262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92057947    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97547061     iterations=    10 aa     0.872196        0.328910       -0.690907    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90827889     iterations=    10 aa     -2.25609        0.188012        0.905502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42062802     iterations=     8 aa    -0.737375E-01    -1.90183       -0.916224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37052347     iterations=    14 aa    -0.576240        -3.05956        0.220088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92057947     iterations=    11 aa     0.362438         2.28418        0.621212    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46014657     iterations=    14 aa      1.62240        -1.06480        -1.36787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51662989     iterations=    10 aa     -1.09073        0.896690        0.760193    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97547061     iterations=     7 aa     -1.93976        -1.11893       -0.228403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42062802     iterations=    11 aa     0.248188         1.44451        -1.31076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37052347     iterations=    10 aa     0.139958       -0.310686E-01   -0.352270    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48682943     iterations=     9 aa     -1.89061       -0.511075        -1.32760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39704622     iterations=     8 aa     -1.38454        0.825028       -0.459448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37052347     iterations=    19 aa     0.473282E-01   -0.184241        -2.54913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37700524     iterations=     7 aa     0.147344       -0.296278       -0.455297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74852493     iterations=    26 aa      1.01522        -2.00410       -0.352618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90827889     iterations=    10 aa     -1.99568        0.848448        0.555019    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92057947     iterations=    24 aa      1.27305         1.84323        0.149657    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97547061     iterations=    19 aa     0.855682        0.359821       -0.621539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74852493     iterations=    16 aa     -1.05985       -0.495214         2.21865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74852493     iterations=    16 aa    -0.335146        0.884100       -0.796474    
guidesymopt> BEST orientation guidesym value     -20.97547061     for aa     -1.939760689        -1.118925461       -0.2284025334     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9459347     RMS=    0.6972667369E-02
guidesymcheck> mean and sd:         0.4108811941        0.3339866711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.1550632111        2.1550632111       -3.5158450251
guidesymcheck> mean and sd:         0.4163817241        0.3410992165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        2.0135645544        4.1686277655       -3.5158450251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47133 E=    -119.578111096608     steps=   83 RMS= 0.79403E-02 Markov E=    -119.945934743345     t=     2848.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47134 E=    -120.024989219892     steps=   78 RMS= 0.73689E-02 Markov E=    -119.945934743345     t=     2848.2
guidesymopt> initial guidesym value for identity orientation=    -20.08784289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74961531    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17745930     iterations=     9 aa    -0.371138        0.295486        0.178891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93957005     iterations=     9 aa     0.512557         1.75066        -2.18873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68895588     iterations=    13 aa    -0.834820         2.00717       -0.362713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31220563     iterations=     9 aa     -2.11927        -2.21906        0.203238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71862102     iterations=     9 aa     0.845263        0.329745       -0.713535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23555180     iterations=    12 aa     -2.08679       -0.993154E-01    -1.61559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13108661     iterations=     6 aa     0.219746E-01     2.35822        -1.34645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04869844     iterations=     9 aa     0.611367       -0.130565         1.50954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17739607     iterations=     9 aa     -1.18659        -1.26044         1.46981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68895588     iterations=    12 aa    -0.113394        -1.09301        -1.47643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17739607     iterations=    13 aa     -1.30811        0.869408       -0.720901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71862102     iterations=    12 aa     0.806716        0.396761       -0.555081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81977803     iterations=     9 aa    -0.410978        0.420265         1.59097    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74961531     iterations=     9 aa      2.39448        0.244520E-01   -0.842746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17745930     iterations=    12 aa    -0.509994        0.424492E-01     1.33381    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74961531     iterations=    13 aa    -0.809507       -0.427518       -0.637273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38244177     iterations=    10 aa     0.820999        -2.17754       -0.705576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22551891     iterations=    11 aa      1.10661        0.671398        0.373545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31532284     iterations=     9 aa     -2.10231       -0.185729        -1.98632    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74961531     iterations=    13 aa    -0.235298         2.39175        0.863496    
guidesymopt> BEST orientation guidesym value     -20.74961531     for aa    -0.8095066185       -0.4275184214       -0.6372732662     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0249892     RMS=    0.7368923314E-02
guidesymcheck> mean and sd:         0.4388865424        0.3296567637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6776037242        1.6776037242       -3.3933034434
guidesymcheck> mean and sd:         0.4165515786        0.2787080548 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47135 E=    -119.196691248985     steps=   69 RMS= 0.75351E-02 Markov E=    -120.024989219892     t=     2848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47136 E=    -119.711942628675     steps=   79 RMS= 0.39215E-02 Markov E=    -120.024989219892     t=     2848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47137 E=    -120.073677080670     steps=   74 RMS= 0.76466E-02 Markov E=    -120.024989219892     t=     2848.4
guidesymopt> initial guidesym value for identity orientation=    -20.07768390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69425336    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36640498     iterations=     9 aa    -0.851823        0.506472         1.12033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09857270     iterations=    10 aa    -0.996565        -1.55432         1.74897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64111273     iterations=    11 aa     0.602092         2.21806        -1.12634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12511813     iterations=    10 aa     -1.46984        -1.06984       -0.886178    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69425336     iterations=    11 aa      1.49103        -2.73658        -1.41570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63289688     iterations=    19 aa     -2.40650       -0.267054       -0.651829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43504407     iterations=     7 aa      1.70449       -0.736458         2.30245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68988151     iterations=    10 aa      1.05620        0.900609E-01     1.61401    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69425336     iterations=    13 aa      2.28616        -1.43514        -1.27478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35351841     iterations=    14 aa     -1.11620        -2.89971        0.218532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35351841     iterations=     9 aa     0.133660       -0.533951E-01   -0.401860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68988151     iterations=     9 aa      1.08573        0.539120         2.27772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63289688     iterations=    15 aa     -1.39451        0.694737         3.40208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35351841     iterations=     8 aa     0.117967       -0.900992E-01   -0.945269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16088749     iterations=    14 aa    -0.966201         2.43426        -1.57526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35351841     iterations=     7 aa     0.590970E-01    0.202000         2.92291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68988151     iterations=     8 aa      1.07416        0.671346         2.44457    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69425336     iterations=    15 aa    -0.347159         2.39962        0.901537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63289688     iterations=    19 aa      1.78822        -2.17629         1.21588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35373788     iterations=    11 aa     -1.16211         1.30161         2.85485    
guidesymopt> BEST orientation guidesym value     -20.69425336     for aa      2.430249695       -0.7086366869        -1.090024339     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0736771     RMS=    0.7646602313E-02
guidesymcheck> mean and sd:         0.4239572654        0.2965861681 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320279761        0.3113765323 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3915872811        1.9432319441       -3.6022420715
      44        1.4591208605        1.9808840969       -3.5484288983
guidesymcheck> suggest replacing atom       44 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47138 E=     -119.4320552136 steps=   89 RMS= 0.36204E-02                               t=     2848.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47139 E=     -120.0152184111 steps=   72 RMS= 0.75799E-02                               t=     2848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47140 E=    -118.732346332112     steps=  106 RMS= 0.67742E-02 Markov E=    -120.073677080670     t=     2848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47141 E=    -120.185146439619     steps=  127 RMS= 0.55742E-02 Markov E=    -120.073677080670     t=     2848.6
guidesymopt> initial guidesym value for identity orientation=    -20.22965357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61943573    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80199202     iterations=    11 aa     -2.24795       -0.525663       -0.667155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41852336     iterations=    12 aa     -1.01209       -0.337072         1.57332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19316887     iterations=    16 aa    -0.943978         2.12821        -1.66455    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80199202     iterations=    11 aa    -0.872722        0.972931         2.61696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05435438     iterations=     5 aa      1.60555        0.852255        0.173820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20916520     iterations=     9 aa     -1.30094        -1.18545         1.31801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17667522     iterations=    10 aa     -1.15842       -0.802541E-01    0.738911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70740990     iterations=    15 aa      1.00134        0.654601         2.46929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08738853     iterations=    14 aa      1.68813       -0.503795E-01     2.20552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61943573     iterations=    10 aa    -0.272505E-01     2.38086        0.842679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08738853     iterations=    16 aa     -1.09217        -1.02377        -1.70512    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09245780     iterations=    12 aa    -0.813962       -0.697664       -0.925716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20916520     iterations=     8 aa     0.415561         2.09543         2.16810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17294614     iterations=     8 aa    -0.201786       -0.329837        0.895337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70740990     iterations=    16 aa     -2.39601       -0.268003E-01    0.798844    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80199202     iterations=    18 aa     0.418380        0.830345        0.467748    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80199202     iterations=    12 aa      1.01501        0.631286E-01    -1.45690    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80199202     iterations=     8 aa     0.608836        0.690459       -0.714586E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05435438     iterations=     9 aa     -1.12074         2.30499         1.99657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36264702     iterations=    16 aa    -0.789602        0.742458       -0.319556    
guidesymopt> BEST orientation guidesym value     -20.80199202     for aa      1.015013155        0.6312863621E-01    -1.456900206     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1851464     RMS=    0.5574186203E-02
guidesymcheck> mean and sd:         0.4398804889        0.4129602949 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.6144669509        2.6144669509       -3.7470008766
guidesymcheck> mean and sd:         0.4031057385        0.3182447692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8025466286        2.7931975779       -3.6742870780
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47142 E=    -118.290150466898     steps=  111 RMS= 0.71661E-02 Markov E=    -120.185146439619     t=     2848.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47143 E=    -120.184210408438     steps=   82 RMS= 0.56800E-02 Markov E=    -120.185146439619     t=     2848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47144 E=    -119.408035731385     steps=   88 RMS= 0.66434E-02 Markov E=    -120.184210408438     t=     2848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47145 E=    -119.461294143149     steps=   80 RMS= 0.69491E-02 Markov E=    -120.184210408438     t=     2848.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47146 E=    -119.257212791077     steps=   84 RMS= 0.68350E-02 Markov E=    -120.184210408438     t=     2848.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47147 E=    -118.934743053254     steps=  136 RMS= 0.78889E-02 Markov E=    -120.184210408438     t=     2849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47148 E=    -119.849581610833     steps=   76 RMS= 0.75533E-02 Markov E=    -120.184210408438     t=     2849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47149 E=    -120.034282874979     steps=  116 RMS= 0.77949E-02 Markov E=    -120.184210408438     t=     2849.1
guidesymopt> initial guidesym value for identity orientation=    -20.19427845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74145281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44297735     iterations=    16 aa     0.776936         1.74599         1.87126    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91511303     iterations=     8 aa     0.598440       -0.711593       -0.330843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83727680     iterations=    19 aa     -1.37937         2.34105         1.24525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83727680     iterations=     8 aa    -0.952176        0.264720E-01    -1.38115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83727680     iterations=    12 aa    -0.877071        0.978677        -2.82010    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45596488     iterations=    15 aa      1.06762        -2.35125         1.13500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83727680     iterations=     8 aa    -0.387319       -0.807507        0.765446    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56300319     iterations=     6 aa    -0.239232        -2.08910         1.85010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06280629     iterations=     6 aa     -2.26677        -1.38644       -0.670050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42801354     iterations=     9 aa      1.79982        0.616993         1.14853    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.45596488     iterations=    10 aa      1.02556       -0.229447        -1.90028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73868924     iterations=    16 aa     0.705407         1.09926        -2.28960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56300319     iterations=    12 aa     0.483202         1.72094         1.79947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73868924     iterations=    20 aa     -1.89603        -1.91164        -1.46769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65232497     iterations=    10 aa      1.94283        0.254325        -1.66588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83727680     iterations=    10 aa    -0.979867        0.215515        -1.72670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48493486     iterations=    19 aa     0.154008         3.14149       -0.539554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50223522     iterations=    16 aa      2.67116       -0.425824        0.470014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91511303     iterations=    14 aa     -1.39011         1.73814       -0.223773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62992264     iterations=    12 aa     0.307268E-01    0.885894        -1.87181    
guidesymopt> BEST orientation guidesym value     -21.45596488     for aa      1.025561038       -0.2294472513        -1.900282898     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0342829     RMS=    0.7794874424E-02
guidesymcheck> mean and sd:         0.4056140161        0.4173733164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.5963820773        2.5963820773       -2.4615596466
guidesymcheck> mean and sd:         0.3710380996        0.3607440019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2276216569        2.9740679429       -3.3936183598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47150 E=    -120.403965339672     steps=  138 RMS= 0.53519E-02 Markov E=    -120.034282874979     t=     2849.2
guidesymopt> initial guidesym value for identity orientation=    -20.57131846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87270481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99151748     iterations=    11 aa      1.34894        0.548745         2.18034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62156959     iterations=    12 aa     0.216997       -0.393989E-01    0.636428E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87107775     iterations=    11 aa     0.433836       -0.895012       -0.718424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43048018     iterations=    10 aa    -0.896899E-01   -0.530072         2.30561    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20324696     iterations=     6 aa    -0.262277       -0.879204         1.00733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88265509     iterations=     8 aa     -1.63020       -0.526701        0.357529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88265509     iterations=     9 aa      1.37974        0.458546        0.406852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50318386     iterations=    21 aa    -0.431016E-01     1.38792        -1.08132    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.46843743     iterations=    16 aa     0.830250        0.394175       -0.640623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62156959     iterations=     9 aa     0.159235       -0.172799        -1.22409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73500116     iterations=    14 aa     0.786298         1.47833       -0.401676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73500116     iterations=    14 aa    -0.621234        -1.35603       -0.333000    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.46843743     iterations=    12 aa    -0.149425         1.02548         1.71259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88265509     iterations=     8 aa      1.31670       -0.748218       -0.958456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45748629     iterations=     7 aa     0.254386         1.29129       -0.884204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88265509     iterations=     9 aa      1.23502       -0.942571        -1.17244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96901736     iterations=    18 aa      2.23336         1.39950         1.30981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99151748     iterations=    23 aa      1.26708       -0.297815E-01     1.49872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87107775     iterations=     7 aa    -0.479868E-01     2.32659       -0.899314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96901736     iterations=    18 aa    -0.782901        -2.35685        -1.12743    
guidesymopt> BEST orientation guidesym value     -21.46843743     for aa    -0.1494254779         1.025480590         1.712594656     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4039653     RMS=    0.5351880583E-02
guidesymcheck> mean and sd:         0.3877995576        0.2965945649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4882602858        1.4882602858       -3.0966774803
guidesymcheck> mean and sd:         0.4018826130        0.3667193636 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5304044165        3.0186647023       -3.0966774803
      58        2.3728138378        2.7597846209       -3.6169450055
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47151 E=     -119.7886903847 steps=   63 RMS= 0.74686E-02                               t=     2849.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47152 E=     -120.5508116553 steps=   81 RMS= 0.68842E-02                               t=     2849.4
guidesymcheck> new minimum improves the energy from     -120.4039653     to     -120.5508117    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47153 E=    -119.653753714614     steps=  118 RMS= 0.50346E-02 Markov E=    -120.550811655337     t=     2849.4
guidesymopt> initial guidesym value for identity orientation=    -20.45032990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76624893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85190307     iterations=    14 aa     -1.31223        -2.77766         1.52321    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17466504     iterations=     9 aa      1.01524       -0.422501        -2.20976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85190307     iterations=    19 aa     -2.20279        -1.36933         1.30760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37819800     iterations=    10 aa    -0.609713E-01     1.29394       -0.533815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24887606     iterations=     9 aa     -1.08993        0.992772        -1.03154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55590141     iterations=    17 aa    -0.346606E-01   -0.116525        0.946592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63473986     iterations=    10 aa      2.47027        -1.32132        0.199380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85190307     iterations=    14 aa    -0.997630E-01    -1.09123        -1.65360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85190307     iterations=    20 aa     -2.25829        -1.17071         1.25211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85190307     iterations=    19 aa      1.08455        0.170769         1.66527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64625069     iterations=    10 aa     -1.31835        -1.25441         1.02979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24887606     iterations=    11 aa      1.00717        -1.66706        -1.29026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24887606     iterations=     9 aa     -1.35462        0.340859       -0.221472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01594201     iterations=    15 aa     -1.29009         2.31928         1.23286    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17466504     iterations=    13 aa     -1.77616         2.39768        -1.36390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16995984     iterations=    10 aa      1.80281       -0.936339        -1.70331    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85190307     iterations=    13 aa     0.710625       -0.647510        0.317176E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85190307     iterations=    19 aa     -2.26064        0.255674        0.711853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01594201     iterations=    10 aa     0.779730         2.15906        0.494184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01594201     iterations=    10 aa    -0.996276        0.704092E-01    -1.53576    
guidesymopt> BEST orientation guidesym value     -21.17466504     for aa     -1.776162979         2.397684127        -1.363901538     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5508117     RMS=    0.5034612437E-02
guidesymcheck> mean and sd:         0.4388792179        0.3629798898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8253388091        1.8253388091       -3.6955355979
guidesymcheck> mean and sd:         0.4318614985        0.3321253509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47154 E=    -120.646150567031     steps=   86 RMS= 0.73637E-02 Markov E=    -120.550811655337     t=     2849.5
guidesymopt> initial guidesym value for identity orientation=    -20.52104669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73991430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59240602     iterations=     9 aa      1.03900       -0.290055         1.46188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50754991     iterations=     8 aa    -0.216218         2.54500       -0.558153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36982685     iterations=    16 aa     -1.82217        0.611062         1.87545    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06762081     iterations=    11 aa    -0.553950E-01     2.36980        0.880077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36982685     iterations=     9 aa      1.50220        -1.02793         1.46342    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06762081     iterations=    10 aa     -1.06502        0.503138        -2.18997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33416911     iterations=    10 aa     -1.12644       -0.309973        -2.34484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63398956     iterations=     9 aa      2.19976         2.28499        0.496693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50754991     iterations=     9 aa    -0.565478       -0.758753        -2.64510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33071056     iterations=     8 aa     -1.84410       -0.115594       -0.775808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39151262     iterations=     9 aa     0.899320         2.90446       -0.444090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60162914     iterations=     9 aa      2.35274         1.24126        0.950918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63398956     iterations=    11 aa    -0.168987E-01    0.333292        -1.06018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50754991     iterations=     7 aa     0.345307       -0.589043       -0.430322    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63398956     iterations=     9 aa      2.86818        0.954401        0.468115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33071056     iterations=    13 aa    -0.618845        -1.76515        0.888934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39151262     iterations=     5 aa    -0.646983         2.84727       -0.318503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59863043     iterations=    12 aa      1.28658       -0.833279        -1.01902    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15806102     iterations=    10 aa     0.985344       -0.109624E-01    -1.55757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50613313     iterations=    15 aa     -1.50335       -0.382491         1.16123    
guidesymopt> BEST orientation guidesym value     -21.15806102     for aa     0.9853441619       -0.1096244867E-01    -1.557565614     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6461506     RMS=    0.7363709995E-02
guidesymcheck> mean and sd:         0.4219680127        0.3137296033 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4337542294        0.3377076214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4705841619        2.4529954190       -3.6062996051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47155 E=    -119.970455167462     steps=  124 RMS= 0.49512E-02 Markov E=    -120.646150567031     t=     2849.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47156 E=    -119.752952862365     steps=  135 RMS= 0.79080E-02 Markov E=    -120.646150567031     t=     2849.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47157 E=    -120.854258437021     steps=  140 RMS= 0.55813E-02 Markov E=    -120.646150567031     t=     2849.8
guidesymopt> initial guidesym value for identity orientation=    -20.25181568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11771078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66779415     iterations=    22 aa     -1.01436        0.503593        -2.55052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33876671     iterations=    12 aa      1.51192       -0.166116       -0.261404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33876671     iterations=     9 aa     -1.20479         1.35617        -1.34257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16168361     iterations=    17 aa      2.49831       -0.968968       -0.537085    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54129396     iterations=    14 aa     0.334886        0.949736        -1.68588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67952468     iterations=    10 aa    -0.847038         1.17483        -2.96071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18175774     iterations=     7 aa    -0.928322        -1.74719       -0.394512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52644509     iterations=    26 aa    -0.927287       -0.681751         2.69103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26562943     iterations=     7 aa     0.718369        -1.55157        -1.12988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63235262     iterations=    17 aa     0.567896         1.08522         2.92644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42084187     iterations=    12 aa     -1.47766       -0.796197        -1.42745    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11771078     iterations=    19 aa      1.15220       -0.491830        -2.13504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31115797     iterations=    17 aa    -0.139834E-01    0.564001E-01   -0.521200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42084187     iterations=    15 aa    -0.374647         1.63975        0.598403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66779415     iterations=    11 aa    -0.931137       -0.376068E-01    -1.64503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31115797     iterations=    21 aa    -0.696631E-01    0.856122E-03     2.10893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42084187     iterations=    15 aa      1.57569        0.920480        -1.29442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32837621     iterations=    15 aa      1.04652       -0.335028         1.69224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31357856     iterations=     8 aa      1.03703         1.67401         1.58009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06446683     iterations=    10 aa     -1.78108       -0.671145        -2.24565    
guidesymopt> BEST orientation guidesym value     -21.11771078     for aa     -1.585730183        -1.444066942       -0.5511036579E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8542584     RMS=    0.5581252908E-02
guidesymcheck> mean and sd:         0.4330959805        0.4149523719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.9120593625        2.9120593625       -3.7068245031
guidesymcheck> mean and sd:         0.3977576116        0.2974105823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4872020883        4.3992614508       -3.7068245031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47158 E=    -118.795637414645     steps=  108 RMS= 0.66526E-02 Markov E=    -120.854258437021     t=     2849.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47159 E=    -120.568318300925     steps=  100 RMS= 0.78085E-02 Markov E=    -120.854258437021     t=     2849.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47160 E=    -119.929289156868     steps=   91 RMS= 0.65351E-02 Markov E=    -120.854258437021     t=     2850.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47161 E=    -119.496482499999     steps=   78 RMS= 0.52725E-02 Markov E=    -120.854258437021     t=     2850.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47162 E=    -119.886746228125     steps=  118 RMS= 0.74804E-02 Markov E=    -120.854258437021     t=     2850.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47163 E=    -120.093311092144     steps=   80 RMS= 0.58449E-02 Markov E=    -120.854258437021     t=     2850.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47164 E=    -120.103814377441     steps=   93 RMS= 0.55766E-02 Markov E=    -120.854258437021     t=     2850.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47165 E=    -120.854010390576     steps=   69 RMS= 0.59052E-02 Markov E=    -120.854258437021     t=     2850.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47166 E=    -120.405266262625     steps=   62 RMS= 0.63037E-02 Markov E=    -120.854010390576     t=     2850.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47167 E=    -120.050454951697     steps=   78 RMS= 0.71301E-02 Markov E=    -120.854010390576     t=     2850.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47168 E=    -118.331422116266     steps=   95 RMS= 0.60646E-02 Markov E=    -120.854010390576     t=     2850.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47169 E=    -119.958515694862     steps=  124 RMS= 0.72263E-02 Markov E=    -120.854010390576     t=     2850.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47170 E=    -119.456009242483     steps=  106 RMS= 0.75391E-02 Markov E=    -120.854010390576     t=     2850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47171 E=    -120.058786915296     steps=  107 RMS= 0.71855E-02 Markov E=    -120.854010390576     t=     2850.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47172 E=    -120.776627252906     steps=   86 RMS= 0.75460E-02 Markov E=    -120.854010390576     t=     2850.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47173 E=    -119.850504598308     steps=  122 RMS= 0.62382E-02 Markov E=    -120.854010390576     t=     2850.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47174 E=    -119.124122930126     steps=  114 RMS= 0.74505E-02 Markov E=    -120.854010390576     t=     2850.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47175 E=    -120.174006144281     steps=  100 RMS= 0.70015E-02 Markov E=    -120.854010390576     t=     2850.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47176 E=    -119.986388767372     steps=   76 RMS= 0.79937E-02 Markov E=    -120.854010390576     t=     2850.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47177 E=    -120.369645775571     steps=   71 RMS= 0.73808E-02 Markov E=    -120.854010390576     t=     2850.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47178 E=    -119.813488638978     steps=   85 RMS= 0.70711E-02 Markov E=    -120.854010390576     t=     2850.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47179 E=    -120.852621213629     steps=   87 RMS= 0.70368E-02 Markov E=    -120.854010390576     t=     2851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47180 E=    -119.724317387387     steps=   96 RMS= 0.65219E-02 Markov E=    -120.852621213629     t=     2851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47181 E=    -119.786528151286     steps=  111 RMS= 0.75902E-02 Markov E=    -120.852621213629     t=     2851.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47182 E=    -120.141605024214     steps=  121 RMS= 0.66364E-02 Markov E=    -120.852621213629     t=     2851.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47183 E=    -120.199779586119     steps=   75 RMS= 0.78586E-02 Markov E=    -120.852621213629     t=     2851.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47184 E=    -120.796865091974     steps=   69 RMS= 0.70954E-02 Markov E=    -120.852621213629     t=     2851.3
guidesymopt> initial guidesym value for identity orientation=    -20.10549936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38861367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32995247     iterations=    11 aa    -0.546510        -2.13048        -1.99396    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58943450     iterations=     7 aa     -1.01092        0.297892        -1.90459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44058721     iterations=    13 aa    -0.520084        -2.29348        -1.04434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18687023     iterations=     7 aa    -0.263224       -0.337398       -0.696166E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23373192     iterations=    20 aa      1.09375        -2.85276       -0.121472E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44486439     iterations=    12 aa    -0.408270        -1.02524        -2.67236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15697368     iterations=    11 aa     -1.76872       -0.356379       -0.589212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23373192     iterations=    21 aa     -3.01887       -0.909722       -0.134885    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61494637     iterations=    10 aa     -2.17113        -1.48355         1.31329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51400003     iterations=     9 aa    -0.675307         1.86015        -1.94634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58458587     iterations=    21 aa     -2.29623         1.35326        -1.70944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01933007     iterations=    14 aa    -0.834550       -0.302514        -2.38158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51400003     iterations=    16 aa    -0.209083         2.23360         2.20545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32995247     iterations=    12 aa     -1.34181        -1.11706         1.67882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51400003     iterations=    19 aa     -1.51191       -0.380119        0.246450    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61494637     iterations=     6 aa     -2.26786        0.275581        0.686545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16467164     iterations=    11 aa      1.15270       -0.108169        0.356641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38861367     iterations=    17 aa      1.13874         1.24061        -2.64985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44486439     iterations=     8 aa    -0.335389        -1.01632        -2.56575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38861367     iterations=    17 aa     -1.24679       -0.661248E-01     1.40487    
guidesymopt> BEST orientation guidesym value     -20.61494637     for aa     -2.171132951        -1.483548114         1.313288731     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7968651     RMS=    0.7095374153E-02
guidesymcheck> mean and sd:         0.4852439875        0.3056399620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.4498835331        1.4498835331       -3.5665016157
guidesymcheck> mean and sd:         0.4824499303        0.3077477035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47185 E=    -119.540844731436     steps=  157 RMS= 0.69391E-02 Markov E=    -120.796865091974     t=     2851.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47186 E=    -119.824128249988     steps=  108 RMS= 0.79737E-02 Markov E=    -120.796865091974     t=     2851.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47187 E=    -119.922501640564     steps=  104 RMS= 0.69758E-02 Markov E=    -120.796865091974     t=     2851.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47188 E=    -119.121560650986     steps=   91 RMS= 0.59723E-02 Markov E=    -120.796865091974     t=     2851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47189 E=    -120.797193206355     steps=   92 RMS= 0.78103E-02 Markov E=    -120.796865091974     t=     2851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47190 E=    -120.502681194411     steps=   67 RMS= 0.58111E-02 Markov E=    -120.797193206355     t=     2851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47191 E=    -118.237146052605     steps=   87 RMS= 0.73646E-02 Markov E=    -120.797193206355     t=     2851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47192 E=    -119.819598041339     steps=   69 RMS= 0.72834E-02 Markov E=    -120.797193206355     t=     2851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47193 E=    -119.867583446817     steps=  102 RMS= 0.55383E-02 Markov E=    -120.797193206355     t=     2851.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47194 E=    -119.823981481089     steps=  120 RMS= 0.77120E-02 Markov E=    -120.797193206355     t=     2851.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47195 E=    -120.575849868935     steps=   90 RMS= 0.74756E-02 Markov E=    -120.797193206355     t=     2851.9
guidesymopt> initial guidesym value for identity orientation=    -20.24169435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57587624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43397320     iterations=    27 aa    -0.141632         1.66603        0.454652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24455283     iterations=     8 aa      2.11680        -2.31941        0.366270E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15999847     iterations=    11 aa     -1.52388         2.02159        -1.01655    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68588232     iterations=     9 aa      1.42342         2.22547        -1.29527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38698372     iterations=    14 aa     -2.15231       -0.151657        -2.03328    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72034867     iterations=    11 aa     -1.79859        -2.25715        -1.14863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31452812     iterations=     7 aa     -1.37884        -2.04963        -1.87586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57705114     iterations=    10 aa      2.40030       -0.358818        -1.01354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04098753     iterations=    12 aa    -0.392982         2.98011        0.784708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66704637     iterations=     8 aa     0.904557       -0.668082        -2.50441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69037667     iterations=     8 aa      1.28749        0.856978         2.49145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04098753     iterations=    11 aa    -0.137653       -0.628261         2.24833    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57705114     iterations=    10 aa    -0.367567         2.36469        0.945093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57587624     iterations=     8 aa     0.964453        0.986479        -2.50925    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76332198     iterations=    16 aa     0.516383        0.854934        0.449868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38698372     iterations=    12 aa      1.93323        0.335686        -2.01055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72034867     iterations=    25 aa    -0.804664        0.754551E-01     1.19014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57587624     iterations=    13 aa    -0.279905        0.975602       -0.656654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24939073     iterations=    13 aa    -0.838823       -0.236116        -3.19761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38698372     iterations=     8 aa     -1.63348       -0.896697        -1.49993    
guidesymopt> BEST orientation guidesym value     -20.76332198     for aa     0.5163825870        0.8549335418        0.4498684783     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5758499     RMS=    0.7475622845E-02
guidesymcheck> mean and sd:         0.4912159391        0.3703834049 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5068127891        0.4538080707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        3.1142057458        4.5395616248       -3.6810082930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47196 E=    -120.274424183063     steps=   79 RMS= 0.65729E-02 Markov E=    -120.575849868935     t=     2852.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47197 E=    -119.556344571375     steps=   75 RMS= 0.55584E-02 Markov E=    -120.575849868935     t=     2852.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47198 E=    -118.807453078937     steps=   81 RMS= 0.78493E-02 Markov E=    -120.575849868935     t=     2852.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47199 E=    -119.571886845253     steps=   85 RMS= 0.78738E-02 Markov E=    -120.575849868935     t=     2852.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47200 E=    -120.039372647617     steps=   73 RMS= 0.69097E-02 Markov E=    -120.575849868935     t=     2852.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47201 E=    -120.575204600708     steps=  103 RMS= 0.74174E-02 Markov E=    -120.575849868935     t=     2852.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47202 E=    -119.501751601272     steps=   72 RMS= 0.77467E-02 Markov E=    -120.575204600708     t=     2852.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47203 E=    -120.001606591461     steps=   76 RMS= 0.73388E-02 Markov E=    -120.575204600708     t=     2852.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47204 E=    -119.997751041241     steps=  109 RMS= 0.69181E-02 Markov E=    -120.575204600708     t=     2852.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47205 E=    -120.389399926023     steps=   85 RMS= 0.76723E-02 Markov E=    -120.575204600708     t=     2852.4
guidesymopt> initial guidesym value for identity orientation=    -20.32240228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33619543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77252160     iterations=    15 aa     0.174655        -1.02275         1.95477    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79431849     iterations=    19 aa    -0.525258        -2.50056       -0.922064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62785073     iterations=    15 aa     -1.89492         1.22503        0.238392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41071015     iterations=    13 aa     -1.32491        -1.20520        0.222823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76533230     iterations=    23 aa      2.32941       -0.109104        0.918623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08990444     iterations=    10 aa      2.33484       -0.352585        -1.58822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33554407     iterations=    16 aa     -2.13767         1.78009       -0.492957    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35680179     iterations=     8 aa    -0.583844         1.57250        -1.70755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62785073     iterations=    12 aa      1.04309        0.379046         2.10204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62785073     iterations=    21 aa     -1.37340         1.78047       -0.127486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77252160     iterations=    23 aa    -0.927070       -0.241657E-01    -1.22958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60174619     iterations=    23 aa     -2.09034        0.459769        0.741666    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14742979     iterations=     9 aa    -0.421501         1.13909         2.07549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68007334     iterations=    14 aa     -1.04919        0.284214E-01     1.99913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77252160     iterations=    13 aa      1.05627         2.05865        0.427663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21784236     iterations=    12 aa      1.08508       -0.206739       -0.837239    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15458241     iterations=     6 aa    -0.137596       -0.411183       -0.319757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33619543     iterations=     9 aa    -0.168835E-02    0.360152E-01    -1.30363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79431849     iterations=    13 aa      2.40805       -0.292214        0.630017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33619543     iterations=    11 aa     -1.15484         2.95574        0.170648E-01
guidesymopt> BEST orientation guidesym value     -21.14742979     for aa    -0.4215013552         1.139093802         2.075487081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3893999     RMS=    0.7672320111E-02
guidesymcheck> mean and sd:         0.4163371411        0.3322675960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7166399217        1.7166399217       -3.6208359069
guidesymcheck> mean and sd:         0.4274049214        0.4119495396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.8086534099        3.9972137978       -3.5944449647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47206 E=    -119.824806609409     steps=  161 RMS= 0.69049E-02 Markov E=    -120.389399926023     t=     2852.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47207 E=    -120.308192845282     steps=   74 RMS= 0.78807E-02 Markov E=    -120.389399926023     t=     2852.6
guidesymopt> initial guidesym value for identity orientation=    -20.06226500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67084260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97553905     iterations=    11 aa      1.17579       -0.454780       -0.405509    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94947512     iterations=     8 aa      1.04523        -1.12386        -2.84895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95131197     iterations=    12 aa     0.192825         2.96997        0.838002    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94947512     iterations=    12 aa    -0.607309         1.12530         2.26525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67084260     iterations=    10 aa    -0.271274        0.847968       -0.554808    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94947512     iterations=     8 aa     0.880629        0.477197       -0.561278    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94947512     iterations=    12 aa     0.260396        -2.32086        0.968081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67084260     iterations=    16 aa      2.51047        0.264091         1.03917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25510542     iterations=     9 aa     0.718061        0.214643         2.44024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35580765     iterations=     7 aa    -0.210834        -1.16331        -2.04509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12072540     iterations=    11 aa      1.76980        0.551651        0.626043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08682320     iterations=    13 aa      1.02996        0.614026        -1.69701    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94947512     iterations=     8 aa     0.734784        -2.31513         1.14950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32520997     iterations=     9 aa     -2.24075       -0.925458         1.57098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35580765     iterations=    13 aa     0.902026         1.05611         2.64962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32520997     iterations=    11 aa    -0.421959E-01    -1.25273        -1.14720    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94947512     iterations=    12 aa    -0.968056        -1.94870        0.353658    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94947512     iterations=     7 aa     -2.22088         1.34278        -1.36117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67084260     iterations=    14 aa    -0.406384        0.780764       -0.236799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70322276     iterations=     8 aa      2.21926        0.670679       -0.495550    
guidesymopt> BEST orientation guidesym value     -20.94947512     for aa     0.2603958280        -2.320861485        0.9680812514     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3081928     RMS=    0.7880660567E-02
guidesymcheck> mean and sd:         0.4692229358        0.4655449181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.7752046075        2.7752046075       -3.7097751613
guidesymcheck> mean and sd:         0.4586200430        0.3839344501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47208 E=    -119.752565947672     steps=   95 RMS= 0.53668E-02 Markov E=    -120.308192845282     t=     2852.7
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47209 E=    -120.314896128204     steps=  124 RMS= 0.79307E-02 Markov E=    -120.308192845282     t=     2852.7
guidesymopt> initial guidesym value for identity orientation=    -20.25912633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92803575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65966083     iterations=    15 aa    -0.683579       -0.592329       -0.189589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59068812     iterations=    15 aa    -0.918576E-01    -1.15869        -1.60332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24778404     iterations=    15 aa     0.979150         1.12134         1.68054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45524116     iterations=     9 aa     -1.06893        0.672006        0.832636E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33090011     iterations=    15 aa    -0.563136         1.78101       -0.200041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62732612     iterations=    10 aa    -0.208429       -0.988687        -1.74877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17901793     iterations=    14 aa     0.778252         1.41731       -0.485844    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92803575     iterations=    11 aa    -0.751989        0.442934        0.568364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59068812     iterations=    18 aa    -0.678956E-01     2.25734       -0.895105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17901793     iterations=    15 aa     -1.96002       -0.148119        -1.94482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13775440     iterations=     9 aa    -0.960260        -2.82466        0.286972    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09006438     iterations=     9 aa     -2.14386         1.52200        -1.38738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92803575     iterations=    12 aa     0.329614        -2.33668       -0.606705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48719706     iterations=     8 aa     -1.63266         1.95035        0.540825E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09006438     iterations=     9 aa     0.378019E-01    -2.31050        0.900186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62732612     iterations=     8 aa      1.39042         2.25542        -1.18977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65966083     iterations=    11 aa     0.883264        -3.20608        -1.37734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65966083     iterations=    11 aa     0.462862        -1.03347         2.15559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65966083     iterations=     9 aa      1.07987         1.97738        0.275722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59068812     iterations=    18 aa    -0.282880         2.20620       -0.790798    
guidesymopt> BEST orientation guidesym value     -21.09006438     for aa     -2.143860018         1.522002996        -1.387379929     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3148961     RMS=    0.7930669862E-02
guidesymcheck> mean and sd:         0.4553210962        0.4254141176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5378846582        2.5378846582       -3.4822039836
guidesymcheck> mean and sd:         0.4509469169        0.3535420802 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47210 E=    -119.863184784251     steps=   92 RMS= 0.74673E-02 Markov E=    -120.314896128204     t=     2852.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47211 E=    -119.913570172537     steps=  162 RMS= 0.73955E-02 Markov E=    -120.314896128204     t=     2852.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47212 E=    -119.247881581276     steps=  138 RMS= 0.78034E-02 Markov E=    -120.314896128204     t=     2853.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47213 E=    -120.324061374539     steps=   87 RMS= 0.66273E-02 Markov E=    -120.314896128204     t=     2853.1
guidesymopt> initial guidesym value for identity orientation=    -20.39798345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10992330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81246355     iterations=    12 aa     0.547183       -0.979856       -0.280875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81246355     iterations=    16 aa     -2.26119       -0.267746         1.21542    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15010827     iterations=    11 aa     0.864434        0.523406       -0.401595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19367438     iterations=    15 aa     0.237417        0.864183       -0.278585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24038230     iterations=    14 aa     0.291587        -3.22390        0.847114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84632621     iterations=    17 aa     0.260062        -1.03016         2.13867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47742810     iterations=    12 aa     -1.26912        0.546892E-01    0.943064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50346909     iterations=    10 aa     0.781273E-01   -0.142826         2.12405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24563107     iterations=    15 aa     0.721811        -1.53023         2.61663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75272730     iterations=    25 aa      2.30717        -1.57579        -1.30388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19367438     iterations=     8 aa      2.23986        -1.25842         1.13622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33676907     iterations=     6 aa     0.524258         1.68075         2.38229    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15010827     iterations=    10 aa     0.382653        0.958305        0.779131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50346909     iterations=    14 aa     -3.17382       -0.592619        0.158599    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15010827     iterations=    15 aa      1.14901       -0.380255        -1.95078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84632621     iterations=    10 aa    -0.146557       -0.922268         1.40063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49188568     iterations=    20 aa    -0.780932        -1.80790        0.305919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47742810     iterations=    10 aa      1.62483        -1.03477        0.247955E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41713034     iterations=     9 aa     -1.65768       -0.635518        -1.53404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47742810     iterations=     7 aa    -0.680495         1.04369       -0.709906    
guidesymopt> BEST orientation guidesym value     -21.15010827     for aa     0.3826533518        0.9583053643        0.7791306677     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3240614     RMS=    0.6627303746E-02
guidesymcheck> mean and sd:         0.4536061665        0.3454434340 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4557673145        0.3723026187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.0141230268        3.0057835365       -3.4629106395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47214 E=    -119.327588053722     steps=   88 RMS= 0.77891E-02 Markov E=    -120.324061374539     t=     2853.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47215 E=    -118.980824663848     steps=   58 RMS= 0.69659E-02 Markov E=    -120.324061374539     t=     2853.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47216 E=    -120.082951474669     steps=  104 RMS= 0.70770E-02 Markov E=    -120.324061374539     t=     2853.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47217 E=    -119.274247153994     steps=  132 RMS= 0.60217E-02 Markov E=    -120.324061374539     t=     2853.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47218 E=    -120.363876293808     steps=   98 RMS= 0.67652E-02 Markov E=    -120.324061374539     t=     2853.4
guidesymopt> initial guidesym value for identity orientation=    -20.03925141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58687217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56732758     iterations=    12 aa     0.732464        0.569415        0.165868    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58687217     iterations=     8 aa     0.945091E-01    -2.31085       -0.687009    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77609008     iterations=    12 aa     -2.19881       -0.368978       -0.725734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04373239     iterations=    14 aa      1.60767         1.44415         2.53418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61486294     iterations=     9 aa      2.27683        0.251185       -0.782207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12040343     iterations=     9 aa      1.81412       -0.472302       -0.408476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09150718     iterations=    10 aa    -0.717050        -1.12606        0.624490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96816140     iterations=     5 aa    -0.641235        -2.07906       -0.114443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18433475     iterations=    13 aa     -2.15361         1.62674       -0.779206    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77609008     iterations=    13 aa    -0.868544        -1.98415        0.416944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22068752     iterations=    11 aa     0.138170       -0.162608         2.60593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14906878     iterations=    13 aa     -2.28564        -1.69355         1.03975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58687217     iterations=    12 aa      2.22338       -0.613588        0.665057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12040343     iterations=    10 aa     0.725893        -2.15604        -1.63749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23463909     iterations=     8 aa    -0.294710         1.31093         1.36215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23463909     iterations=     6 aa     0.781521        0.943773       -0.213708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37128185     iterations=    13 aa     0.286720         2.27450        -1.06523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58687217     iterations=    10 aa    -0.830743        0.449518        0.727954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58687217     iterations=    15 aa      2.27588         1.53538         1.35806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34657928     iterations=    17 aa     -1.30036       -0.990408        -2.61103    
guidesymopt> BEST orientation guidesym value     -20.77609008     for aa     -2.198813582       -0.3689778317       -0.7257341002     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3638763     RMS=    0.6765195405E-02
guidesymcheck> mean and sd:         0.4968368931        0.4455895749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.6028717593        2.6028717593       -3.7038605712
guidesymcheck> mean and sd:         0.4662159408        0.3520198039 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47219 E=    -120.036235863168     steps=   91 RMS= 0.70763E-02 Markov E=    -120.363876293808     t=     2853.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47220 E=    -120.134077098449     steps=   68 RMS= 0.74993E-02 Markov E=    -120.363876293808     t=     2853.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47221 E=    -119.700004362784     steps=   70 RMS= 0.34868E-02 Markov E=    -120.363876293808     t=     2853.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47222 E=    -120.364277628449     steps=   82 RMS= 0.52409E-02 Markov E=    -120.363876293808     t=     2853.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47223 E=    -120.120464657033     steps=  135 RMS= 0.76585E-02 Markov E=    -120.364277628449     t=     2853.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47224 E=    -119.426992773813     steps=   89 RMS= 0.63279E-02 Markov E=    -120.364277628449     t=     2853.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47225 E=    -119.570702199010     steps=   83 RMS= 0.58230E-02 Markov E=    -120.364277628449     t=     2853.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47226 E=    -120.267594943167     steps=   91 RMS= 0.70901E-02 Markov E=    -120.364277628449     t=     2853.8
guidesymopt> initial guidesym value for identity orientation=    -20.11044459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29528155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38270190     iterations=    15 aa     0.313538        -1.66373        0.445460    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53750832     iterations=    11 aa     -1.97136        0.665789        0.744765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34354617     iterations=    11 aa    -0.605316        -1.59407         2.08735    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04623001     iterations=     9 aa    -0.962675E-01    0.910869        -1.28007    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04623001     iterations=    20 aa    -0.731711        -2.44783        -1.01931    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38270190     iterations=    13 aa      1.44348        -1.23358         1.41631    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04623001     iterations=    14 aa    -0.983582       -0.470148         2.26907    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79950951     iterations=    12 aa     0.610135E-01     2.30966        0.789740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90014833     iterations=     9 aa      1.26493       -0.261400         2.53742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01421554     iterations=     5 aa    -0.217919        0.476601         1.41866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29528155     iterations=    13 aa     -1.07326         2.84887        0.177582    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04623001     iterations=    13 aa    -0.964339       -0.128661         1.70304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34440184     iterations=     9 aa     -1.97453        0.572940         1.38580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79950951     iterations=    19 aa    -0.196512       -0.979263         1.01879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29528155     iterations=    10 aa    -0.191141        0.444245E-01    -2.51018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15533367     iterations=     9 aa     -1.43573        0.924773E-01    0.465324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79950951     iterations=    11 aa      1.64698         1.44657       -0.111129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38270190     iterations=    17 aa     0.830196E-01    -1.67708        0.240052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00013756     iterations=    12 aa     0.227777        -2.30438         1.00724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34440184     iterations=    10 aa      1.05502       -0.929784        0.973073    
guidesymopt> BEST orientation guidesym value     -21.04623001     for aa    -0.9643392799       -0.1286605389         1.703036134     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2675949     RMS=    0.7090119994E-02
guidesymcheck> mean and sd:         0.4402756301        0.3387204149 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4328736176        0.3368426257 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47227 E=    -120.022227292968     steps=   85 RMS= 0.64447E-02 Markov E=    -120.267594943167     t=     2853.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47228 E=    -119.415327477460     steps=  118 RMS= 0.67660E-02 Markov E=    -120.267594943167     t=     2854.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47229 E=    -118.966219262504     steps=   92 RMS= 0.52001E-02 Markov E=    -120.267594943167     t=     2854.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47230 E=    -120.268700329101     steps=   66 RMS= 0.70698E-02 Markov E=    -120.267594943167     t=     2854.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47231 E=    -120.226136209790     steps=  139 RMS= 0.73963E-02 Markov E=    -120.268700329101     t=     2854.1
guidesymopt> initial guidesym value for identity orientation=    -19.85129012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62797704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62797704     iterations=    12 aa    -0.334821        -2.20086        0.770490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09939926     iterations=     6 aa     -1.28786       -0.922782E-01    0.573595E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58221624     iterations=    13 aa      1.19596         2.15070        -1.54360    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62797704     iterations=    15 aa     0.446358        0.941169        0.684946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12102315     iterations=     9 aa     -1.42721       -0.286878        0.387990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06002857     iterations=     7 aa     -1.44718         2.07903       -0.406563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99665481     iterations=     9 aa     -1.76385        0.795558E-01    -1.32539    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62797704     iterations=    14 aa     0.484969        0.916166        0.605060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58221624     iterations=    17 aa      1.19361       -0.165064         1.04330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58221624     iterations=    13 aa      1.19321         1.07373         2.48208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26251393     iterations=    13 aa     -2.49383       -0.263218        0.902980    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12102315     iterations=    10 aa     -1.39760       -0.456089        0.578659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60614118     iterations=    12 aa     -1.09042        0.694964        -2.37509    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58221624     iterations=    10 aa    -0.447249        -1.34028        -2.01988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25280788     iterations=    11 aa     0.736831        -1.15103        0.781771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26251393     iterations=     7 aa     -2.46520       -0.925725         1.08853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58221624     iterations=    20 aa      1.01197       -0.549933        0.408219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58221624     iterations=     8 aa    -0.575649        -1.34151        -2.15417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30262276     iterations=     7 aa    -0.452303       -0.371735         2.84149    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62797704     iterations=    14 aa      2.92092        -1.21071         1.60863    
guidesymopt> BEST orientation guidesym value     -20.62797704     for aa    -0.3348206615        -2.200856565        0.7704895232     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2261362     RMS=    0.7396287851E-02
guidesymcheck> mean and sd:         0.4718503244        0.3282811869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5823288653        1.5823288653       -3.6146436530
guidesymcheck> mean and sd:         0.4580819000        0.3067124786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4503702639        2.4204424447       -3.4308677464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47232 E=    -119.277598178882     steps=   79 RMS= 0.63829E-02 Markov E=    -120.226136209790     t=     2854.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47233 E=    -120.226358230991     steps=   77 RMS= 0.78958E-02 Markov E=    -120.226136209790     t=     2854.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47234 E=    -120.226867430554     steps=   59 RMS= 0.54749E-02 Markov E=    -120.226358230991     t=     2854.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47235 E=    -120.185812535709     steps=   64 RMS= 0.77578E-02 Markov E=    -120.226867430554     t=     2854.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47236 E=    -119.463711157659     steps=   69 RMS= 0.68473E-02 Markov E=    -120.226867430554     t=     2854.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47237 E=    -119.416675652901     steps=   92 RMS= 0.79511E-02 Markov E=    -120.226867430554     t=     2854.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47238 E=    -120.112710906851     steps=  103 RMS= 0.47018E-02 Markov E=    -120.226867430554     t=     2854.5
guidesymopt> initial guidesym value for identity orientation=    -19.79950317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40931589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18630018     iterations=     7 aa     0.140795        -1.46877        0.588415    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50801340     iterations=    30 aa      1.04974         3.71247        -1.04188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92490600     iterations=    12 aa     -1.61678       -0.661992        -1.05076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33236998     iterations=    10 aa     0.868227         2.51184       -0.805434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05449660     iterations=    13 aa    -0.655733         2.05424        -1.59171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91647205     iterations=    17 aa     -1.66839        -2.48147       -0.354544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18630018     iterations=     7 aa      2.23984       -0.428253        -2.01157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40931589     iterations=    16 aa     -1.69782         2.07355         1.36605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91304116     iterations=     8 aa     -1.62327         1.02080         2.32554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40931589     iterations=    14 aa     -1.04211       -0.691823E-01    -1.40532    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50801340     iterations=    24 aa    -0.524231         1.15395         2.19141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24682219     iterations=    18 aa      1.64414         2.30239       -0.122618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40931589     iterations=    11 aa     0.937270        -1.00657         2.66038    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.52826161     iterations=    12 aa     0.626080        -2.19573       -0.621566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33236998     iterations=     8 aa     -2.51542        0.457935        0.604600    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50801340     iterations=    16 aa     0.214118         1.02961         1.07726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24682219     iterations=     9 aa     0.640241E-01   -0.331520         1.07105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24682219     iterations=    10 aa    -0.348542       -0.118790        -1.76819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93286434     iterations=    10 aa    -0.308875        0.217824        0.609529E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52826161     iterations=    15 aa    -0.465896        0.826822       -0.622481    
guidesymopt> BEST orientation guidesym value     -20.52826161     for aa    -0.4658958540        0.8268216972       -0.6224809968     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1127109     RMS=    0.4701839024E-02
guidesymcheck> mean and sd:         0.4822919683        0.3419235804 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4964734019        0.3580987644 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47239 E=    -120.092474432043     steps=   91 RMS= 0.51311E-02 Markov E=    -120.112710906851     t=     2854.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47240 E=    -120.259728019168     steps=  128 RMS= 0.68444E-02 Markov E=    -120.112710906851     t=     2854.6
guidesymopt> initial guidesym value for identity orientation=    -19.68619441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33132348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98746805     iterations=    11 aa     0.607341         1.30297        -1.56012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32276539     iterations=    12 aa    -0.859451        0.570731        0.266551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93032393     iterations=    14 aa     0.375354        -1.18510       -0.549684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32276539     iterations=    14 aa     -1.11190       -0.871419         2.46368    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45003691     iterations=     7 aa    -0.594600        0.760895        0.118703    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73440731     iterations=    22 aa      1.78317        -2.00397         1.47563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92813619     iterations=    10 aa     -2.12103       -0.725172E-01    -1.90661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23457624     iterations=    27 aa     0.620970       -0.436922        0.424513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33132348     iterations=    12 aa     -1.66306         1.44693        0.126341    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73440731     iterations=    11 aa      1.15319       -0.165744        -1.72021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92677317     iterations=    14 aa    -0.987878E-01    0.343448        -1.48118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23457624     iterations=    10 aa      1.20531         2.41147       -0.993077    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73440731     iterations=    13 aa     0.905104        0.481203       -0.586621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45003691     iterations=    10 aa    -0.711339        -2.25743       -0.974362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97305281     iterations=     7 aa     0.552838       -0.123040         2.69232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02762622     iterations=    10 aa    -0.272932         1.80046        0.542360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98746805     iterations=    17 aa      2.26720        0.771319         1.73483    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73440731     iterations=    14 aa    -0.247407         1.14616         1.75623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02762622     iterations=    15 aa     -1.19587       -0.842199        -1.21128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87678946     iterations=     8 aa     -1.75261        0.782302       -0.844759    
guidesymopt> BEST orientation guidesym value     -20.73440731     for aa    -0.2474074446         1.146163673         1.756234810     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2597280     RMS=    0.6844373949E-02
guidesymcheck> mean and sd:         0.4406504804        0.3672805184 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7712160523        1.7712160523       -3.5061576929
guidesymcheck> mean and sd:         0.4364399911        0.3648317943 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6383922817        1.9587448747       -3.3808302221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47241 E=    -119.636572376487     steps=   88 RMS= 0.49246E-02 Markov E=    -120.259728019168     t=     2854.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47242 E=    -120.025496500844     steps=   95 RMS= 0.62031E-02 Markov E=    -120.259728019168     t=     2854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47243 E=    -119.727073112964     steps=  115 RMS= 0.69991E-02 Markov E=    -120.259728019168     t=     2854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47244 E=    -118.467375312952     steps=  179 RMS= 0.63017E-02 Markov E=    -120.259728019168     t=     2854.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47245 E=    -120.119108691378     steps=   71 RMS= 0.56035E-02 Markov E=    -120.259728019168     t=     2855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47246 E=    -119.725783327572     steps=  128 RMS= 0.79279E-02 Markov E=    -120.259728019168     t=     2855.0
guidesymopt> initial guidesym value for identity orientation=    -19.76825756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33045165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70336613     iterations=    12 aa    -0.404707         1.17538         2.03088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37680754     iterations=    15 aa      1.64469         1.35546       -0.189916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43850303     iterations=    14 aa     -1.13040         2.23087         1.09399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81215019     iterations=     9 aa     -1.33787         2.73128        0.207752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86554137     iterations=     7 aa     -2.87128       -0.828611       -0.528115E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26916816     iterations=     9 aa     -1.96912        0.942918        0.681202    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70336613     iterations=    17 aa     0.939740        -2.28627         1.27241    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70336613     iterations=    16 aa     -1.29740         1.01836         2.94846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81215019     iterations=    11 aa    -0.463488E-01   -0.160077        0.466092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87360192     iterations=    13 aa     -1.90864        0.998291        0.983599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07930283     iterations=     8 aa     0.131238         2.25652        -1.92138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43850303     iterations=     9 aa      2.09896        0.916118       -0.578848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21913891     iterations=    13 aa     0.335714        -1.27694         1.33220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37936290     iterations=    13 aa     0.950579         2.35437        -1.08345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33045165     iterations=    11 aa     -1.52002        -1.86716        -1.06402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37936290     iterations=     9 aa     -2.33172        0.362000        0.711088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37680754     iterations=    12 aa    -0.902137         2.24260         1.20165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56659628     iterations=    18 aa    -0.876922        0.464458        0.858628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42977599     iterations=     6 aa     0.930613       -0.588824        0.201246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37680754     iterations=    15 aa    -0.978273       -0.387457       -0.860587    
guidesymopt> BEST orientation guidesym value     -20.70336613     for aa     0.9397400076        -2.286271808         1.272407581     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7257833     RMS=    0.7927913101E-02
guidesymcheck> mean and sd:         0.4620010547        0.4003896708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.2534085895        2.2534085895       -2.6570456123
guidesymcheck> mean and sd:         0.4742679167        0.4130094986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9512129172        3.2361754105       -2.7569808688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47247 E=    -119.171363511833     steps=   91 RMS= 0.79063E-02 Markov E=    -119.725783327572     t=     2855.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47248 E=    -119.247868350796     steps=  133 RMS= 0.75415E-02 Markov E=    -119.725783327572     t=     2855.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47249 E=    -118.668055989155     steps=  168 RMS= 0.62820E-02 Markov E=    -119.725783327572     t=     2855.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47250 E=    -119.723744621463     steps=   92 RMS= 0.79514E-02 Markov E=    -119.725783327572     t=     2855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47251 E=    -118.542306954504     steps=  173 RMS= 0.76258E-02 Markov E=    -119.723744621463     t=     2855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47252 E=    -119.725019822438     steps=   68 RMS= 0.62398E-02 Markov E=    -119.723744621463     t=     2855.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47253 E=    -118.310037362741     steps=  142 RMS= 0.73198E-02 Markov E=    -119.725019822438     t=     2855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47254 E=    -119.723703273571     steps=   67 RMS= 0.74708E-02 Markov E=    -119.725019822438     t=     2855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47255 E=    -119.221059194110     steps=  135 RMS= 0.73981E-02 Markov E=    -119.723703273571     t=     2855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47256 E=    -119.807200029003     steps=  205 RMS= 0.77163E-02 Markov E=    -119.723703273571     t=     2855.8
guidesymopt> initial guidesym value for identity orientation=    -19.88705034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57304264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34449508     iterations=     9 aa     0.226478       -0.227485       -0.890660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27195063     iterations=    12 aa     -1.03658         1.59567         1.02754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54697745     iterations=     9 aa      1.35218       -0.852944         2.62382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08067438     iterations=    14 aa    -0.610752        -1.78740        0.234851E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26045592     iterations=    18 aa     -1.06635         1.61871       -0.520528    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63200325     iterations=    13 aa     -1.25073         1.65156       -0.229886    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76032274     iterations=    11 aa      1.08082        0.148259        -1.32251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47124733     iterations=    11 aa     0.486887         1.37713       -0.724511    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76032274     iterations=     7 aa      1.07393        0.166007        -1.29196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34449508     iterations=    17 aa     0.409184E-01   -0.384387        -2.23052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54697745     iterations=    11 aa      2.37001        -1.06408        -1.57370    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76032274     iterations=    24 aa      1.18478       -0.750679        -2.53023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07415431     iterations=    12 aa      2.68347        0.987448        0.536013    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76032274     iterations=    15 aa      1.07848        0.154367        -1.31203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54697745     iterations=     9 aa     0.308334        -1.16224         1.39131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34449508     iterations=     7 aa     0.884889E-01     3.01289       -0.449216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26045592     iterations=    14 aa     0.403555        -1.25792        -1.13522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20644172     iterations=    10 aa      1.16596         1.14708       -0.225923E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54697745     iterations=     8 aa     0.134021        -1.15683         1.13874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20644172     iterations=     9 aa     -1.42505       -0.585020       -0.643726    
guidesymopt> BEST orientation guidesym value     -20.76032274     for aa      1.073934759        0.1660066844        -1.291962172     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8072000     RMS=    0.7716334450E-02
guidesymcheck> mean and sd:         0.4372808683        0.3292098550 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.4528651683        1.4528651683       -3.7755358314
      58        1.5075293553        1.5075293553       -3.5835561980
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47257 E=     -119.6948501739 steps=   70 RMS= 0.69509E-02                               t=     2855.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47258 E=     -118.7621272633 steps=   47 RMS= 0.67825E-02                               t=     2855.9
guidesymcheck> mean and sd:         0.4388630880        0.3172235788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5815444471        2.2188080381       -3.1866467387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47259 E=    -118.894123332417     steps=  156 RMS= 0.71688E-02 Markov E=    -119.807200029003     t=     2856.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47260 E=    -119.233256209459     steps=  147 RMS= 0.62019E-02 Markov E=    -119.807200029003     t=     2856.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47261 E=    -119.486218946960     steps=  105 RMS= 0.70927E-02 Markov E=    -119.807200029003     t=     2856.1
guidesymopt> initial guidesym value for identity orientation=    -20.28365288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01846555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63686114     iterations=    19 aa     -1.02358        -1.51951       -0.889579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72905482     iterations=    12 aa      1.84409       -0.855676        -1.85599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01846555     iterations=    11 aa     -2.35471       -0.669702        0.931672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86054821     iterations=    16 aa     0.568402         2.32608        -2.42056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90505735     iterations=     9 aa     -1.04847       -0.374430         1.65973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81950526     iterations=     8 aa     -1.46909         1.92578         1.41975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71748010     iterations=    12 aa      1.53162         1.48553        0.805902E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58786164     iterations=     9 aa      3.01330        0.169448E-02   -0.289014    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86054821     iterations=    12 aa     -1.51625        0.309186       -0.230854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56921637     iterations=    12 aa      3.08213       -0.720618        0.293269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72905482     iterations=    10 aa      1.33395        0.942341       -0.364963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37926102     iterations=    18 aa     -1.91522        -1.12953         1.46517    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01846555     iterations=    17 aa     -2.13114        0.788527        0.314497    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01846555     iterations=     9 aa     -2.36796       -0.246745        0.775141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00575185     iterations=     7 aa     -2.44325        0.350364        -1.09332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67390305     iterations=     6 aa     -2.19863       -0.823907        0.250986    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01846555     iterations=    11 aa     -1.78025         1.38099       -0.111115E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77549926     iterations=     7 aa    -0.219411       -0.760265        -1.04378    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01846555     iterations=     9 aa     0.730232       -0.506652        0.799593E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01846555     iterations=    21 aa    -0.256259        -1.07550        -2.12508    
guidesymopt> BEST orientation guidesym value     -21.01846555     for aa     -1.780247530         1.380990450       -0.1111153394E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4862189     RMS=    0.7092739007E-02
guidesymcheck> mean and sd:         0.4595649485        0.3708719493 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.6561434648        1.6561434648       -3.4737157351
       3        1.9478871170        1.9478871170       -3.1756164183
guidesymcheck> suggest replacing atom        3 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47262 E=     -118.5389556277 steps=   64 RMS= 0.63933E-02                               t=     2856.2
guidesymcheck> suggest replacing atom       29 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47263 E=     -119.3915277339 steps=  124 RMS= 0.68253E-02                               t=     2856.3
guidesymcheck> mean and sd:         0.4770215498        0.4014761011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.9055478887        3.8534350057       -3.0053121612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47264 E=    -119.372415394411     steps=   80 RMS= 0.52402E-02 Markov E=    -119.486218946960     t=     2856.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47265 E=    -119.860688804237     steps=   82 RMS= 0.71562E-02 Markov E=    -119.486218946960     t=     2856.4
guidesymopt> initial guidesym value for identity orientation=    -20.34887192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85383754    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12747080     iterations=    31 aa      1.93483         1.36566       -0.753435    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65024059     iterations=     9 aa     0.463751       -0.623069        0.627079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65024059     iterations=    10 aa     0.233324         2.40188       -0.383119    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99320881     iterations=    10 aa     -2.44028       -0.543469        0.791840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96844423     iterations=    17 aa     0.983878        0.204183        -1.23885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39355890     iterations=    10 aa      1.05601       -0.630947E-01    -1.10034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96844423     iterations=    10 aa     -2.22363       -0.569062       -0.679451    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16714691     iterations=     8 aa     -2.01447        0.906452        0.400142    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41436665     iterations=    16 aa    -0.190879        0.200874       -0.454982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96844423     iterations=    15 aa     -2.06616       -0.903157       -0.510388    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16714691     iterations=     9 aa     0.291497       -0.955627       -0.913827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96844423     iterations=    11 aa     0.696665        -2.32913         1.02289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43045972     iterations=     7 aa    -0.894976        0.236333E-01   -0.831810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24641664     iterations=     7 aa    -0.715752        0.169049       -0.793360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96844423     iterations=    15 aa     0.650045        0.673686       -0.136170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24641664     iterations=    14 aa      1.87218         1.63411        0.473149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12747080     iterations=    23 aa      1.44051         1.78560       -0.477544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36799503     iterations=    14 aa     0.301006       -0.320527        -3.07871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27630887     iterations=    18 aa     0.167359       -0.268202       -0.936392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65024059     iterations=     8 aa    -0.999626         2.16158        0.117502    
guidesymopt> BEST orientation guidesym value     -21.16714691     for aa     -2.014465681        0.9064520343        0.4001419674     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8606888     RMS=    0.7156186545E-02
guidesymcheck> mean and sd:         0.4092390399        0.3393429759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8644239096        1.8644239096       -3.7532105240
guidesymcheck> mean and sd:         0.3990278790        0.3068687343 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47266 E=    -119.923406612541     steps=  181 RMS= 0.63719E-02 Markov E=    -119.860688804237     t=     2856.5
guidesymopt> initial guidesym value for identity orientation=    -20.14734335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98334990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24815232     iterations=    12 aa    -0.183046        0.418829E-01    0.226639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25029283     iterations=     9 aa     0.585927E-01    0.250650        -1.47428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13750902     iterations=     9 aa      2.62376       -0.652661       -0.468878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58846894     iterations=    11 aa      1.12069        0.952900        0.895525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21081211     iterations=     8 aa     -1.85342        0.335491         2.39513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87335625     iterations=    10 aa      2.27582       -0.604181        -1.18885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58846894     iterations=    12 aa     -1.72176       -0.191673       -0.728449E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96123388     iterations=    14 aa      1.01794        0.964245         2.75545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96123388     iterations=     8 aa     0.704276       -0.624995        0.108514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70927578     iterations=    14 aa     0.287854E-01    -2.46908        0.660583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28621709     iterations=    16 aa     -1.04639         1.10058         1.12350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73769082     iterations=    13 aa     0.300488        -2.31716        0.799921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17521589     iterations=     8 aa    -0.799411        0.349436        -2.51236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19769487     iterations=    11 aa    -0.752131E-01   -0.191720        0.577394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58846894     iterations=     7 aa     -1.20101        -1.40244         1.01461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28621709     iterations=    17 aa    -0.957104         1.15401         1.01528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96123388     iterations=     7 aa     0.930054       -0.294461        0.882000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70927578     iterations=     8 aa     -2.00512        -1.28450       -0.292897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97400853     iterations=    21 aa    -0.955778       -0.966033         2.47259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07519551     iterations=     8 aa    -0.855795E-01    0.879683         2.71572    
guidesymopt> BEST orientation guidesym value     -20.98334990     for aa    -0.8419724733        -1.214589628         2.618700013     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9234066     RMS=    0.6371914299E-02
guidesymcheck> mean and sd:         0.4315791351        0.2776812100 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4379555192        0.2913797265 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47267 E=    -119.977272923662     steps=   81 RMS= 0.77249E-02 Markov E=    -119.923406612541     t=     2856.6
guidesymopt> initial guidesym value for identity orientation=    -20.20358898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22843972    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46793638     iterations=    15 aa      1.23944        0.716407        0.631596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30063216     iterations=    12 aa      1.64711        0.433835        -1.94088    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77934274     iterations=    17 aa      1.60034         1.17225       -0.355958    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91945215     iterations=    11 aa     -2.02431        0.958897        0.398898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32856898     iterations=     9 aa     -1.50511        -2.02534        0.799112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81171522     iterations=    21 aa      1.74586        -2.22028        -1.65323    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03295331     iterations=    21 aa      1.27668        -1.73688       -0.471922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32850043     iterations=    14 aa    -0.314290        0.411668E-01    -2.32297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33003872     iterations=     9 aa      1.42144        -1.42473         2.16215    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91945215     iterations=    19 aa     -1.10028         1.93310       -0.274987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06346300     iterations=    10 aa     -2.11303        -1.41099       -0.789060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32850043     iterations=    14 aa     0.196105       -0.252982         2.36770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14425226     iterations=     8 aa     -1.88008         1.03810        -1.18910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85450435     iterations=    12 aa      2.18805       -0.746953         1.29936    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03295331     iterations=    14 aa    -0.915068        -1.06809         2.46913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22843972     iterations=    10 aa    -0.554967E-01    0.711101E-01     2.90735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32856898     iterations=     9 aa     0.508338        -2.94301         1.22512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79495729     iterations=    12 aa      2.34456        -1.75324         1.23217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81171522     iterations=    18 aa    -0.866249         2.23252         1.28743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81171522     iterations=    15 aa     -1.22786        0.630658        -2.23367    
guidesymopt> BEST orientation guidesym value     -21.03295331     for aa    -0.9150678198        -1.068085910         2.469125806     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9772729     RMS=    0.7724889557E-02
guidesymcheck> mean and sd:         0.3945975589        0.2783022043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3542994847        1.3542994847       -2.8173807320
guidesymcheck> mean and sd:         0.4187782609        0.3117840056 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3919300545        1.8690277210       -3.4570632724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47268 E=    -120.584447026990     steps=  142 RMS= 0.66846E-02 Markov E=    -119.977272923662     t=     2856.7
guidesymopt> initial guidesym value for identity orientation=    -20.54795120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62618978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03564112     iterations=     9 aa     -2.38202        0.240885        0.523003    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03564112     iterations=    11 aa     0.872248        0.529649         2.20450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62618978     iterations=    16 aa    -0.119327       -0.979806E-01    -2.80946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75406732     iterations=    18 aa      1.58004        0.887342        -1.51915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94452335     iterations=    10 aa     0.613778        0.383679       -0.475823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91264395     iterations=    14 aa    -0.162198       -0.891323        0.854919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55567535     iterations=    13 aa      1.50711        0.359657E-01   -0.427128E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62618978     iterations=     9 aa    -0.913746         2.89482       -0.355221E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91264395     iterations=    16 aa      2.50682       -0.615052        -1.11509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75406732     iterations=    15 aa     -1.67790       -0.765217        -1.64278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72101142     iterations=    15 aa     -1.70760        0.703671         1.69036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95437855     iterations=    15 aa     0.972807       -0.591367        -2.52981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50206279     iterations=    11 aa    -0.844502        -1.88881         1.21112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02821936     iterations=    13 aa    -0.547490        -1.18347        -2.16532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91264395     iterations=    17 aa      2.01742         1.11642       -0.447768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62618978     iterations=     8 aa     0.111497       -0.388150E-01     1.42350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02821936     iterations=     7 aa     0.667874       -0.783042       -0.139989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47372426     iterations=     9 aa    -0.673118         1.17758        -1.40992    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94452335     iterations=    18 aa     -2.29076       -0.905084       -0.385476    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45008067     iterations=    10 aa     0.608995         1.33350        -2.60478    
guidesymopt> BEST orientation guidesym value     -21.45008067     for aa     0.6089948320         1.333502440        -2.604779178     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5844470     RMS=    0.6684609636E-02
guidesymcheck> mean and sd:         0.4157458480        0.3970578514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.8017341816        1.8017341816       -3.6593421007
guidesymcheck> mean and sd:         0.4265586948        0.3953342210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47269 E=    -120.669510364514     steps=  110 RMS= 0.55675E-02 Markov E=    -120.584447026990     t=     2856.8
guidesymopt> initial guidesym value for identity orientation=    -20.47318683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52078482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49898136     iterations=     8 aa    -0.509400E-01    0.206012        -1.00097    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62966670     iterations=    18 aa     -1.94124        0.558719       -0.745042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51821354     iterations=     9 aa    -0.591699         2.54897         1.44277    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67556678     iterations=    12 aa    -0.111439E-01    0.868270        0.712250    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93879655     iterations=    11 aa     0.560810       -0.965862         2.20066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86788865     iterations=     8 aa     0.368230         1.03014         2.58602    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17633946     iterations=    22 aa     -1.08724       -0.130713E-01    0.969805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95977795     iterations=    13 aa     0.716091        0.169112        -1.16584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91809948     iterations=    10 aa      1.16743        0.586288         2.24549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91809948     iterations=    13 aa    -0.449001        -1.16455        -2.05323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91809948     iterations=    17 aa     -1.91280        0.988426        0.370996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91809948     iterations=    13 aa     -2.03686        0.759593        0.508829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55362821     iterations=     8 aa     0.327232        0.290265         2.85450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55362821     iterations=     7 aa     -2.61844         1.12871        0.132131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73076428     iterations=    11 aa      1.81341        -1.51909        0.531634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53498464     iterations=     6 aa     0.123933E-02   -0.336249        0.159622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55362821     iterations=     8 aa     0.320742       -0.294881E-01     1.24031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53008218     iterations=     9 aa      1.45242        0.917353        0.300496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91809948     iterations=     9 aa     -2.26241        -1.05683         1.30329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71558900     iterations=     8 aa     -1.23911       -0.587047         2.69606    
guidesymopt> BEST orientation guidesym value     -21.17633946     for aa     -1.087237698       -0.1307130938E-01    0.9698046289     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6695104     RMS=    0.5567495619E-02
guidesymcheck> mean and sd:         0.4571543239        0.4008620155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6727970783        1.6727970783       -2.8334049406
guidesymcheck> mean and sd:         0.4891317430        0.4805952998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.8573951067        3.3757739739       -3.3208958923
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47270 E=    -119.658367254064     steps=  129 RMS= 0.72346E-02 Markov E=    -120.669510364514     t=     2856.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47271 E=    -120.334951273016     steps=   85 RMS= 0.74555E-02 Markov E=    -120.669510364514     t=     2856.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47272 E=    -119.862824938780     steps=   86 RMS= 0.78544E-02 Markov E=    -120.669510364514     t=     2857.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47273 E=    -120.999884883939     steps=   57 RMS= 0.72821E-02 Markov E=    -120.669510364514     t=     2857.0
guidesymopt> initial guidesym value for identity orientation=    -20.30375396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04287255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76778220     iterations=     6 aa      1.08890       -0.119548         1.25305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33233317     iterations=    10 aa      2.00577        0.737500       -0.123213E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47520949     iterations=     7 aa    -0.128198       -0.653289       -0.827670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77429152     iterations=    11 aa      2.41105        0.717353E-01   -0.902007    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04287255     iterations=    10 aa    -0.767504        0.728704       -0.452671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74745999     iterations=     9 aa    -0.782892E-01    -2.15573        -2.41593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93572092     iterations=    15 aa     0.747177        0.146612        -1.23393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76778220     iterations=    15 aa    -0.214259        -1.15452        -1.71952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76778220     iterations=    22 aa      1.27072         2.19354        -1.35907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55456028     iterations=     8 aa     0.354857        -1.64643        0.411698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62387435     iterations=     7 aa    -0.928852        -2.64772         1.14254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40568310     iterations=    14 aa     0.352104       -0.990370       -0.103053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55456028     iterations=    15 aa     -2.29257        0.610586E-01    -2.08002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75797791     iterations=     8 aa     -1.19277        -1.94346        0.404084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34020358     iterations=     7 aa    -0.411447       -0.428285         1.46928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31398862     iterations=    13 aa    -0.240668       -0.163031E-01     2.02872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76778220     iterations=    10 aa    -0.144005         2.23645       -0.810231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55456028     iterations=    20 aa    -0.784804         1.33507        0.952110    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04287255     iterations=    11 aa    -0.899327        -1.13315         2.47034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74745999     iterations=    15 aa    -0.974898        -1.66803         1.46054    
guidesymopt> BEST orientation guidesym value     -21.04287255     for aa    -0.8993267972        -1.133148187         2.470337947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9998849     RMS=    0.7282078331E-02
guidesymcheck> mean and sd:         0.4539602402        0.3940629023 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4780657078        0.4592663756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.7966840576        3.3208729020       -3.4536807905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47274 E=    -121.001140306149     steps=   62 RMS= 0.72063E-02 Markov E=    -120.999884883939     t=     2857.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47275 E=    -120.995741569760     steps=  109 RMS= 0.75984E-02 Markov E=    -121.001140306149     t=     2857.2
guidesymopt> initial guidesym value for identity orientation=    -20.26975063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05230215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79494543     iterations=     9 aa     0.181000         2.28074       -0.959658    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56679283     iterations=     9 aa      1.93511        0.539832       -0.992552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32073225     iterations=    12 aa     0.403978       -0.783932        0.505203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56679283     iterations=    15 aa     -1.53560        0.237245        -1.95349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46206171     iterations=    14 aa     0.602591        0.265698E-02     2.66002    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05230215     iterations=    13 aa    -0.598097        0.912489       -0.893240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66155409     iterations=    11 aa    -0.427298        -1.05921        0.607214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32073225     iterations=    12 aa     0.904959         2.16887       -0.618983    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31984947     iterations=     8 aa     -2.90075        0.397261E-01    0.294751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78853846     iterations=    10 aa      1.60397         1.55253       -0.163362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37595986     iterations=    10 aa      1.71920       -0.304813       -0.810419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35036788     iterations=     7 aa      2.24662        -1.44283       -0.405825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79494543     iterations=    10 aa     0.842128       -0.589065        0.353545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35036788     iterations=     7 aa      2.56714        0.491655        0.120275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51905604     iterations=     9 aa    -0.521258E-01    -1.66092        0.435158E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78853846     iterations=     7 aa      1.03267       -0.869773         2.74173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58382401     iterations=     7 aa     0.762455        0.272214        0.929525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51905604     iterations=     8 aa     -2.13682        0.856219E-01     2.34154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75918040     iterations=    10 aa      1.06390         1.18749         1.29009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90917809     iterations=    10 aa     0.214795        -2.55665        0.683549    
guidesymopt> BEST orientation guidesym value     -21.05230215     for aa    -0.5980967773        0.9124885255       -0.8932403766     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9957416     RMS=    0.7598376723E-02
guidesymcheck> mean and sd:         0.4488638769        0.3977502907 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4669554707        0.4595878415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.7662060542        3.2753655156       -3.5047914992
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47276 E=    -119.865607870738     steps=  105 RMS= 0.74678E-02 Markov E=    -120.995741569760     t=     2857.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47277 E=    -120.082538978678     steps=   92 RMS= 0.79085E-02 Markov E=    -120.995741569760     t=     2857.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47278 E=    -120.999213491533     steps=   48 RMS= 0.74581E-02 Markov E=    -120.995741569760     t=     2857.3
guidesymopt> initial guidesym value for identity orientation=    -20.29121859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33118449    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39909635     iterations=    13 aa      2.31760        0.600159        -1.61187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39056146     iterations=    11 aa    -0.574809         2.16452         1.99156    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93745502     iterations=    18 aa     -2.60906        0.334741       -0.818941    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49573619     iterations=    10 aa      2.97568        0.484807        -1.00080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83192739     iterations=    11 aa      2.42630       -0.581225E-03   -0.945586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49038136     iterations=    12 aa     0.755989         1.03681         1.15284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65964944     iterations=    28 aa     -1.25750        0.216109E-01    -1.54147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65964944     iterations=    10 aa      1.89724        0.827635       -0.556611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65964944     iterations=    10 aa    -0.984540       -0.567905       -0.593729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38950470     iterations=    13 aa    -0.231178       -0.657318         2.30925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83192739     iterations=     9 aa     0.223194        -1.00235         1.60224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38950470     iterations=     8 aa      2.43946       -0.974012       -0.300994    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04474084     iterations=    20 aa     -1.90585        -2.20614        -1.64992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41338647     iterations=    12 aa    -0.299581        -2.05074         1.25576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81849416     iterations=    19 aa     0.128731        -1.07785        -1.18308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28416955     iterations=     7 aa     -1.44474        0.302196        0.705947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81849416     iterations=    18 aa     -1.79989        -2.20730         1.57444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33424646     iterations=     9 aa      1.48538         1.60902        0.554669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41338647     iterations=    10 aa     0.514514         1.28497         1.20304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81849416     iterations=    12 aa      1.06857       -0.174004         1.15978    
guidesymopt> BEST orientation guidesym value     -21.04474084     for aa     -1.905851692        -2.206139538        -1.649924681     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9992135     RMS=    0.7458127670E-02
guidesymcheck> mean and sd:         0.4744697168        0.4687768345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.9322108284        2.9322108284       -3.4062707429
guidesymcheck> mean and sd:         0.4522287459        0.3932436739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47279 E=    -119.814836914958     steps=  150 RMS= 0.73030E-02 Markov E=    -120.999213491533     t=     2857.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47280 E=    -118.901528065883     steps=   94 RMS= 0.77609E-02 Markov E=    -120.999213491533     t=     2857.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47281 E=    -118.970405698626     steps=   67 RMS= 0.77729E-02 Markov E=    -120.999213491533     t=     2857.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47282 E=    -119.715364055037     steps=  120 RMS= 0.65427E-02 Markov E=    -120.999213491533     t=     2857.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47283 E=    -120.998122607574     steps=   69 RMS= 0.57281E-02 Markov E=    -120.999213491533     t=     2857.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47284 E=    -120.997517451186     steps=   73 RMS= 0.60300E-02 Markov E=    -120.999213491533     t=     2857.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47285 E=    -120.997033765643     steps=   78 RMS= 0.72295E-02 Markov E=    -120.997517451186     t=     2857.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47286 E=    -120.474818741553     steps=  112 RMS= 0.68135E-02 Markov E=    -120.997033765643     t=     2857.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47287 E=    -119.618398429133     steps=  109 RMS= 0.55875E-02 Markov E=    -120.997033765643     t=     2857.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47288 E=    -120.870752138083     steps=   69 RMS= 0.79901E-02 Markov E=    -120.997033765643     t=     2857.9
guidesymopt> initial guidesym value for identity orientation=    -20.22920314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93198218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86834967     iterations=     7 aa     0.899468        -1.99100       -0.769641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67329023     iterations=    11 aa     -1.09382         1.59675        -1.43658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85862917     iterations=     8 aa     0.603604         2.16731        0.415044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30000631     iterations=     9 aa     0.225433        -2.97017       -0.161499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82406944     iterations=     7 aa    -0.323788        -1.15967        -1.86976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58721675     iterations=     7 aa      1.96777         1.87114         1.60530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82406944     iterations=    14 aa     -1.45132         1.55630       -0.198192E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29008280     iterations=     7 aa     0.126063        0.342716E-01    -2.44245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29008280     iterations=    12 aa     0.110619        0.510792E-01    -2.10865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48003171     iterations=     9 aa      1.54698        0.412277         1.96501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82406944     iterations=    13 aa     0.941309       -0.432241        0.679939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82406944     iterations=     7 aa      1.14092         2.22633        -1.31400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55890275     iterations=    15 aa      2.47368         1.63314       -0.944478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82406944     iterations=    18 aa     0.878117       -0.527794        0.478541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86834967     iterations=    15 aa     0.117780        -2.33488        -1.16300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85862917     iterations=    11 aa     0.246761         2.27059        0.587570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48322075     iterations=    10 aa      2.14402        -1.11338        0.762864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52550604     iterations=    10 aa      2.14128        0.298799E-01   -0.482454    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93198218     iterations=    13 aa     -2.47405        0.257108E-01   -0.849909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55890275     iterations=    21 aa    -0.958714         2.33904       -0.115872    
guidesymopt> BEST orientation guidesym value     -20.93198218     for aa     -2.474053675        0.2571082042E-01   -0.8499087746     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8707521     RMS=    0.7990082700E-02
guidesymcheck> mean and sd:         0.4770714391        0.4539109770 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        3.1220534668        3.1220534668       -3.4523469942
guidesymcheck> mean and sd:         0.4441853825        0.3277881186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7707482720        2.6334990905       -3.0099829855
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47289 E=    -119.890839609393     steps=  113 RMS= 0.66694E-02 Markov E=    -120.870752138083     t=     2858.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47290 E=    -120.154583579200     steps=  126 RMS= 0.78969E-02 Markov E=    -120.870752138083     t=     2858.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47291 E=    -120.875651261560     steps=   84 RMS= 0.71113E-02 Markov E=    -120.870752138083     t=     2858.1
guidesymopt> initial guidesym value for identity orientation=    -20.21663456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51102183    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65108926     iterations=    21 aa    -0.958866         2.32203       -0.161163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34477491     iterations=    11 aa    -0.290335E-01   -0.410946        0.492820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51102183     iterations=    12 aa      1.81235         1.03261       -0.389554    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10597005     iterations=    12 aa     -2.33838       -0.647732       -0.592615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38269944     iterations=    26 aa      1.97759       -0.872063        -1.34243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68181916     iterations=     7 aa     -1.61604        0.556442       -0.565242    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78159140     iterations=     9 aa     0.503706         2.33333        -1.05798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14442931     iterations=     6 aa    -0.708332         1.34706       -0.828387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51293400     iterations=    10 aa     -2.67630        0.703851        0.781798    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10597005     iterations=     8 aa     0.686665        0.432034       -0.618379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34477491     iterations=    14 aa      1.17549         2.47074       -0.697555E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78582213     iterations=    20 aa    -0.622369        0.918329       -0.935480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39682467     iterations=    19 aa     -1.01272         1.85592        0.292970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43936736     iterations=    11 aa    -0.423005        -1.78800       -0.712655E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65108926     iterations=    23 aa     0.361625       -0.524195        0.316898E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61394783     iterations=    14 aa    -0.838374         2.29194         1.02385    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10597005     iterations=    15 aa     0.313712        0.744422        0.536156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43936736     iterations=    10 aa    -0.955746        -1.60258       -0.497177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38269944     iterations=    20 aa      1.92261        -1.12631        -1.46725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43936736     iterations=    10 aa    -0.422409         1.28594        0.847638    
guidesymopt> BEST orientation guidesym value     -21.10597005     for aa     0.6866645345        0.4320335479       -0.6183786190     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8756513     RMS=    0.7111317156E-02
guidesymcheck> mean and sd:         0.4627426929        0.4377358376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.2186169213        2.2186169213       -2.9541695152
guidesymcheck> mean and sd:         0.4430140203        0.3787932264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0379828851        3.4047469415       -3.5052483844
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47292 E=    -120.875252905080     steps=  106 RMS= 0.53816E-02 Markov E=    -120.875651261560     t=     2858.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47293 E=    -119.194856251564     steps=  123 RMS= 0.63219E-02 Markov E=    -120.875252905080     t=     2858.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47294 E=    -120.874926379226     steps=   54 RMS= 0.49348E-02 Markov E=    -120.875252905080     t=     2858.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47295 E=    -121.039889985790     steps=  146 RMS= 0.62387E-02 Markov E=    -120.874926379226     t=     2858.4
guidesymopt> initial guidesym value for identity orientation=    -20.26808064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28592295    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63672362     iterations=    19 aa     -1.21926       -0.588862         1.96674    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10494133     iterations=     7 aa     0.705155        0.473097       -0.675107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58167583     iterations=     8 aa    -0.404884         2.13689         2.46416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56716465     iterations=    26 aa     0.548201       -0.843797       -0.329396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32594950     iterations=    11 aa     -2.24741       -0.393752E-01    -1.88169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12642389     iterations=    14 aa     -1.11900        -2.16610        0.996677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51359246     iterations=     7 aa     -1.73760         1.80353        0.166381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52053584     iterations=    12 aa     0.468780       -0.580613       -0.131458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28592295     iterations=    12 aa    -0.831098         3.06165       -0.993282E-03
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12642389     iterations=    28 aa    -0.249417         1.41485         2.89488    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10494133     iterations=     9 aa     0.649219        0.534549       -0.491171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06318393     iterations=    10 aa     -1.19669        0.641835       -0.765460    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10494133     iterations=     8 aa    -0.206597        0.910608         1.57987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28592295     iterations=    10 aa    -0.718647E-03    0.311076E-01   -0.443323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58167583     iterations=    11 aa      1.29820        0.701415        0.661416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25549070     iterations=    14 aa    -0.814578         2.49171        0.970181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32594950     iterations=     8 aa      1.06889        -1.53149         1.08543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58417452     iterations=    12 aa      1.57460         1.33902       -0.356159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59220285     iterations=    23 aa    -0.337629         1.13302        -1.46828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58167583     iterations=    19 aa     -1.67956        0.379647       -0.465678    
guidesymopt> BEST orientation guidesym value     -21.10494133     for aa     0.7051554641        0.4730965625       -0.6751066533     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0398900     RMS=    0.6238740934E-02
guidesymcheck> mean and sd:         0.4019871529        0.3422984235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6576756740        1.6576756740       -3.4403163234
guidesymcheck> mean and sd:         0.4243725745        0.3722862469 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6934753504        2.8475944862       -3.7169227188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47296 E=    -120.714287043237     steps=   76 RMS= 0.56682E-02 Markov E=    -121.039889985790     t=     2858.5
guidesymopt> initial guidesym value for identity orientation=    -20.15114972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53061283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26581887     iterations=    18 aa    -0.509366        -1.94817         1.85838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07195805     iterations=    17 aa    -0.366107        -1.51328         1.12332    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53061283     iterations=    14 aa     -1.11957       -0.140636         1.20517    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94160042     iterations=    15 aa     -2.51306        0.126753       -0.879318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27693461     iterations=    10 aa     0.205141        -1.64128        0.423619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75706540     iterations=    11 aa      1.03662        0.214338         1.69511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58128537     iterations=    10 aa    -0.616619       -0.855620        0.188630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22788154     iterations=    11 aa    -0.516095       -0.306602        -2.80016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05128663     iterations=    12 aa    -0.499714         1.37588        -1.74596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53061283     iterations=    21 aa     -1.08238        0.966467E-01    0.822528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27693461     iterations=    11 aa     -1.24714        -1.20316       -0.981983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05128663     iterations=     7 aa      1.88144        0.473935        0.593284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22337684     iterations=     7 aa      2.31000        -1.96080       -0.719715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27693461     iterations=    10 aa      1.74540       -0.975834         1.75333    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94160042     iterations=    17 aa     0.653330        0.504537       -0.431203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16028322     iterations=     9 aa     0.885838        0.864412        -1.79343    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94160042     iterations=    13 aa     -2.46049         1.14973        -1.14228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19260513     iterations=    17 aa     -2.58959        -1.74915       -0.171932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98450712     iterations=    12 aa     0.925407         1.14782       -0.135313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27693461     iterations=    16 aa     0.892493        -1.49978         1.03917    
guidesymopt> BEST orientation guidesym value     -20.94160042     for aa     -2.513059499        0.1267534291       -0.8793177856     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7142870     RMS=    0.5668168608E-02
guidesymcheck> mean and sd:         0.4773369737        0.5331051317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        3.5248351156        3.5248351156       -3.8154216510
guidesymcheck> mean and sd:         0.4314358415        0.3920773870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8487738612        3.0820054543       -2.7525990125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47297 E=    -120.660926590001     steps=  123 RMS= 0.77305E-02 Markov E=    -120.714287043237     t=     2858.6
guidesymopt> initial guidesym value for identity orientation=    -20.30737609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05244152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30329757     iterations=    10 aa    -0.323748        -1.56978         1.97195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15651175     iterations=    10 aa    -0.709263         1.37571         1.40596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52842675     iterations=    25 aa      1.46623        -1.19283         1.37998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09507509     iterations=    10 aa     0.761131         1.25898        0.907502E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29632943     iterations=    12 aa    -0.594885        -2.42160        -1.36793    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06513602     iterations=    19 aa     0.720090         2.01110        0.513570    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.29155328     iterations=    14 aa     -1.98606        -1.21354       -0.337259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06513602     iterations=    11 aa     -1.05234       -0.296503       -0.945403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57939623     iterations=     8 aa     -1.45430         1.50769        0.624547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06513602     iterations=    13 aa     -1.21361        0.522708        -2.13519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29155328     iterations=     8 aa     -2.50073        0.200643       -0.915292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05244152     iterations=    16 aa     -2.32547       -0.277857        0.992327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33913408     iterations=    11 aa    -0.309742       -0.495576       -0.441828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05244152     iterations=    20 aa      1.66941         2.09191        -1.43658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68547477     iterations=    10 aa     0.579025        -1.64780        -2.14205    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29632943     iterations=     9 aa     -1.03644       -0.813473         2.14409    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29632943     iterations=    13 aa    -0.881204        -2.41406        -1.44920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39469401     iterations=    12 aa      2.96901        0.197736        0.217968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24644970     iterations=     6 aa      1.96671         1.14594        0.554467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68547477     iterations=    13 aa     -1.76760       -0.365414        0.153668    
guidesymopt> BEST orientation guidesym value     -21.29632943     for aa     -1.036441745       -0.8134727559         2.144086465     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6609266     RMS=    0.7730526798E-02
guidesymcheck> mean and sd:         0.4211963371        0.3724693358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6988754216        1.6988754216       -3.7755683384
guidesymcheck> mean and sd:         0.4721659791        0.6100885874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        4.4736135015        5.7140604062       -3.1325420843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47298 E=    -119.612588909928     steps=  125 RMS= 0.56152E-02 Markov E=    -120.660926590001     t=     2858.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47299 E=    -120.669410503439     steps=   70 RMS= 0.63549E-02 Markov E=    -120.660926590001     t=     2858.8
guidesymopt> initial guidesym value for identity orientation=    -20.35916636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06023839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06023839     iterations=     9 aa     0.853617       -0.541561        0.445050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65388085     iterations=    14 aa    -0.981764         1.39256        -2.38130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06023839     iterations=    16 aa    -0.186422        -1.13212        -1.67433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37627922     iterations=     8 aa     0.470683         1.27864         1.08004    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16849252     iterations=    10 aa      1.76216         1.15218       -0.270105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85166595     iterations=    13 aa      1.34135        0.171208E-01   -0.119596    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16849252     iterations=     8 aa      2.20336        0.201075       -0.835063    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16849252     iterations=    10 aa     -1.43537         2.11461         1.44494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44613298     iterations=    10 aa     0.507085         1.88856       -0.239738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46425549     iterations=    11 aa     0.491114         1.61854       -0.831751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36173241     iterations=    18 aa      2.75426        0.851411         1.28728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61723920     iterations=     8 aa     0.988921        -1.87243       -0.557920E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06023839     iterations=    19 aa     0.225603         2.30206       -0.959331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57300704     iterations=     7 aa      1.48042        0.806772        -1.58509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06023839     iterations=    15 aa      1.16112        0.299427         1.91220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37327468     iterations=    13 aa     0.200039        -2.46375        -2.00520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32039145     iterations=    13 aa    -0.486521         1.34838         1.26588    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26471968     iterations=    22 aa     0.460695        -2.46075        0.884743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38178591     iterations=     9 aa    -0.321213        0.314221        -1.53445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65802537     iterations=     7 aa      1.91004        0.769304         1.43627    
guidesymopt> BEST orientation guidesym value     -21.26471968     for aa     0.4606948776        -2.460747639        0.8847432071     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6694105     RMS=    0.6354930998E-02
guidesymcheck> mean and sd:         0.4617243502        0.4866402483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        3.3641047479        3.3641047479       -3.1175727261
guidesymcheck> mean and sd:         0.3846318783        0.2746688525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4653920833        1.9268269658       -2.9005915525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47300 E=    -120.420891478062     steps=   78 RMS= 0.58630E-02 Markov E=    -120.669410503439     t=     2858.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47301 E=    -120.661748094389     steps=   83 RMS= 0.75284E-02 Markov E=    -120.669410503439     t=     2858.9
guidesymopt> initial guidesym value for identity orientation=    -20.47043165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01591467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54576957     iterations=    10 aa     0.612328         1.36538       -0.548524    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01591467     iterations=     7 aa    -0.897051         1.98233       -0.425025    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41528633     iterations=     9 aa     -1.01837        0.154735         2.09045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41528633     iterations=    10 aa     -2.28587        -1.42446        -1.15634    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01591467     iterations=    13 aa     -2.31530       -0.244439        0.979238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54576957     iterations=     8 aa     -1.23585        -1.27682        -1.02015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70735799     iterations=     8 aa      2.11848        0.574937         1.41579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70735799     iterations=    24 aa      1.96268         1.52450         1.78805    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38669328     iterations=     6 aa     0.261430E-01    0.916300         1.38113    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41528633     iterations=    11 aa      1.89801        -1.45242        0.618891    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40826215     iterations=    13 aa     -1.04352        0.222701        0.594934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54576957     iterations=    10 aa      2.07859       -0.113416        -2.29629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03374897     iterations=     9 aa     -1.94759         1.34802        0.254171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42707877     iterations=    11 aa      2.46012         1.62337        0.585146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01591467     iterations=    18 aa     -2.32391       -0.469163         1.06956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47556995     iterations=    11 aa      1.52293         1.23290        -1.68665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.38669328     iterations=    10 aa     0.973084       -0.218585        -1.91017    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74436947     iterations=    11 aa     -1.30183        0.207063        -1.11082    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.40826215     iterations=    10 aa    -0.166261         1.17727        -1.59833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47080610     iterations=     9 aa     0.374961       -0.570983         1.90329    
guidesymopt> BEST orientation guidesym value     -21.40826215     for aa     -1.043518701        0.2227011361        0.5949336093     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6617481     RMS=    0.7528423459E-02
guidesymcheck> mean and sd:         0.4021932938        0.3394500381 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4480501373        0.5233393554 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        3.6985377223        4.6919859927       -3.1713709192
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47302 E=    -120.668487253768     steps=  136 RMS= 0.78959E-02 Markov E=    -120.661748094389     t=     2859.0
guidesymopt> initial guidesym value for identity orientation=    -20.40949244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03234564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85825750     iterations=    22 aa    -0.708331         2.14689        -1.74074    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21078728     iterations=    13 aa     -1.21577        0.477340        -2.10717    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43923163     iterations=    10 aa    -0.401004       -0.701466E-01    0.334240    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32984618     iterations=    14 aa     -2.38357       -0.337785       -0.663525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85825750     iterations=     9 aa     0.334699        -1.83158        -2.34163    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41241621     iterations=    13 aa     0.503972         1.34310        -2.43177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85825750     iterations=     9 aa     -1.80237        0.158289       -0.246047    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31678155     iterations=     8 aa      1.70811       -0.243165        -2.10562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28336708     iterations=    11 aa     -2.06824        0.660458        -1.87880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85825750     iterations=    12 aa     0.522509        -2.53206         2.03201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03234564     iterations=    25 aa      1.15890        0.277373         1.87041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85825750     iterations=     8 aa      1.03848        0.984963         1.12845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42718674     iterations=    12 aa    -0.104213       -0.569807        0.401970    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41241621     iterations=    11 aa    -0.704241        0.800775       -0.554429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57040573     iterations=    10 aa    -0.592082E-01     1.46648        0.190902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.32984618     iterations=     8 aa     -1.21718        -1.97191        0.208562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41131303     iterations=     8 aa    -0.183200       -0.495873E-01    -3.08691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21078728     iterations=     9 aa     0.309231        -1.18745         1.81222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44808827     iterations=    16 aa     -2.16298        -2.21695       -0.116163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03234564     iterations=    39 aa     -1.19079         1.78451       -0.210419    
guidesymopt> BEST orientation guidesym value     -21.41241621     for aa     0.5039720855         1.343101538        -2.431767648     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6684873     RMS=    0.7895885718E-02
guidesymcheck> mean and sd:         0.4009126551        0.3472292874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4423349473        0.5157424385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        3.6342691087        4.6078982429       -3.1351127040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47303 E=    -120.669194856915     steps=   69 RMS= 0.62893E-02 Markov E=    -120.668487253768     t=     2859.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47304 E=    -119.513607206331     steps=   67 RMS= 0.66052E-02 Markov E=    -120.669194856915     t=     2859.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47305 E=    -120.363978880035     steps=  183 RMS= 0.60731E-02 Markov E=    -120.669194856915     t=     2859.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47306 E=    -120.669208314365     steps=   68 RMS= 0.60924E-02 Markov E=    -120.669194856915     t=     2859.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47307 E=    -120.660524844406     steps=   78 RMS= 0.76692E-02 Markov E=    -120.669208314365     t=     2859.3
guidesymopt> initial guidesym value for identity orientation=    -20.39462601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06658772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70829593     iterations=     8 aa     -1.27742        0.552716        -1.52197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46505405     iterations=    10 aa     -2.73917        -1.49139       -0.177781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46505405     iterations=     6 aa     0.288410E-01    0.118579        -1.16496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59951561     iterations=     8 aa     0.721992        -1.57642        0.740976    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06658772     iterations=    14 aa    -0.788119         2.04325       -0.473992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59951561     iterations=     9 aa     -1.27684         1.06320         1.49783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41174013     iterations=    23 aa     0.723641        -2.17597        0.417117E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30451910     iterations=    11 aa      1.56704       -0.528832        -1.40149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37356000     iterations=     7 aa    -0.189296       -0.845359E-01    -2.93880    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06658772     iterations=    22 aa     0.798558       -0.591861        0.279588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59951561     iterations=    17 aa      1.08834         1.12976        -1.12578    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42631457     iterations=    21 aa     -1.12009       -0.242008         1.35634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22016417     iterations=     8 aa    -0.514797         2.27073         1.11641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39649209     iterations=    14 aa      1.66643        0.600071        0.353742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22016417     iterations=    11 aa     -1.06399       -0.268142        -1.01649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38558164     iterations=     9 aa     0.669142         1.15224        0.798123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38558164     iterations=     8 aa      1.20080        0.490104       -0.324856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06658772     iterations=    17 aa     -1.93520        0.990740        0.366188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06658772     iterations=    16 aa     -1.56379         1.47760        0.386372E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48850187     iterations=     9 aa      1.24207         2.15605        0.489258    
guidesymopt> BEST orientation guidesym value     -21.42631457     for aa     -1.120090722       -0.2420077375         1.356339480     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6605248     RMS=    0.7669160526E-02
guidesymcheck> mean and sd:         0.4002885452        0.3466556556 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4445017517        0.5212791403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        3.6896070548        4.6185621087       -3.1574631200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47308 E=    -120.664908018814     steps=   85 RMS= 0.67144E-02 Markov E=    -120.660524844406     t=     2859.4
guidesymopt> initial guidesym value for identity orientation=    -20.37441797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07115206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07115206     iterations=    29 aa    -0.151760E-01    -1.09768        -1.42360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68791411     iterations=    17 aa     -1.14490       -0.465724       -0.163832    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40311899     iterations=    15 aa      1.86323       -0.950547        0.834272E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40311899     iterations=    10 aa    -0.537833        0.954296       -0.933709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54652359     iterations=    21 aa      1.41588       -0.290057E-01     2.27192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.28791505     iterations=    10 aa     0.656015        0.512130       -0.316799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68791411     iterations=    16 aa      1.94641        0.106343       -0.571605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85453042     iterations=    11 aa     -1.16413         1.73745        -1.43706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85453042     iterations=    11 aa      1.23297       -0.655667       -0.970026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68791411     iterations=     6 aa    -0.924555         1.48541        -2.45828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85453042     iterations=     6 aa     0.829290         1.24783         1.49278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46438107     iterations=    10 aa    -0.804983        0.503163        -1.74639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07115206     iterations=     9 aa     0.593102         2.31676        -1.10867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38475350     iterations=     8 aa      1.33647        -1.89785        0.337064    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.40311899     iterations=    11 aa    -0.163649         1.17968        -1.59905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07115206     iterations=    17 aa     0.811971         2.29930        -1.18760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.28791505     iterations=     8 aa     -2.46450       -0.499654E-02   -0.798910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07115206     iterations=    13 aa     0.988513       -0.309695        0.909199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43981468     iterations=     8 aa     0.121454        0.100163        -2.50228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07115206     iterations=    15 aa      1.12390        0.921618E-01     1.60180    
guidesymopt> BEST orientation guidesym value     -21.40311899     for aa    -0.5378326336        0.9542960377       -0.9337088047     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6649080     RMS=    0.6714357260E-02
guidesymcheck> mean and sd:         0.4021228024        0.3463779847 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4455303232        0.5202559022 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        3.6830446807        4.6418574510       -3.1378770859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47309 E=    -119.633035406184     steps=   64 RMS= 0.78672E-02 Markov E=    -120.664908018814     t=     2859.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47310 E=    -120.471467874460     steps=   81 RMS= 0.71126E-02 Markov E=    -120.664908018814     t=     2859.5
guidesymopt> initial guidesym value for identity orientation=    -20.48165121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28512040    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28512040     iterations=    11 aa     -1.60489         1.38576        0.151047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63911142     iterations=     8 aa    -0.902743         1.22515         1.10998    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71109114     iterations=    21 aa     0.669710       -0.857051        0.887588    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28512040     iterations=    15 aa     -1.23595         1.72172       -0.129661    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28512040     iterations=     9 aa     0.325799        -1.00125       -0.758026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41585159     iterations=    11 aa     0.401455         1.27075         2.45255    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.60356385     iterations=     9 aa    -0.693973        0.803689       -0.560160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51582574     iterations=    14 aa    -0.806853        -1.80466        0.702278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48496497     iterations=    10 aa    -0.594108       -0.400513        0.166305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.28512040     iterations=    17 aa     0.955940       -0.438778        0.743402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12586858     iterations=    16 aa     0.474008         2.10209        0.647705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.28512040     iterations=    25 aa    -0.694443        -1.13947        -2.27165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71109114     iterations=     9 aa     -1.60319         1.49437        0.764477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.31844603     iterations=    10 aa     0.836680        0.322763       -0.912313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50453483     iterations=     7 aa     -2.12522        0.646723         1.76212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12586858     iterations=     9 aa    -0.703355       -0.786412        0.621046E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.60356385     iterations=    18 aa     -1.11856       -0.365219         1.55273    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.60356385     iterations=    16 aa    -0.790159        0.692996       -0.309394    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.60356385     iterations=    13 aa     -1.08974       -0.616740         1.89858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47210754     iterations=     9 aa     0.535254        0.655827         1.63093    
guidesymopt> BEST orientation guidesym value     -21.60356385     for aa    -0.6939727577        0.8036889495       -0.5601597060     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4714679     RMS=    0.7112583874E-02
guidesymcheck> mean and sd:         0.4096385798        0.3810383951 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4024431894        0.3732940829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5908160701        2.7302775259       -3.2864025202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47311 E=    -120.333965363161     steps=   65 RMS= 0.74352E-02 Markov E=    -120.471467874460     t=     2859.6
guidesymopt> initial guidesym value for identity orientation=    -20.36314165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26071602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57160391     iterations=     8 aa     -2.31386        0.100195E-01    -2.00847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03777715     iterations=    20 aa      1.09660        0.234497E-01     1.52447    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26071602     iterations=    10 aa    -0.403577         1.07353        -1.22290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69995378     iterations=    24 aa     -1.51231        -1.24367        0.772639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.22901215     iterations=    11 aa     -2.25846         1.68998        -1.23100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57160391     iterations=    13 aa    -0.734447E-01     1.43224        0.188796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33184511     iterations=    11 aa     0.302204E-01   -0.199851       -0.294572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03777715     iterations=    29 aa     -2.06679        0.775794        0.520178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04724547     iterations=    14 aa    -0.620937         2.25567         1.20303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43798701     iterations=     7 aa     0.304608       -0.403224         2.46356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69995378     iterations=    24 aa      1.25972        0.567593E-01   -0.123300    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26071602     iterations=    12 aa    -0.802182        0.713388       -0.355787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03777715     iterations=    13 aa     -2.26037        0.253131        0.786927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55254936     iterations=     8 aa    -0.749645         2.03424        -1.44493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22901215     iterations=    12 aa    -0.754062        0.887043         2.63175    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60648363     iterations=     8 aa     -1.47547        0.270930        0.923492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37069103     iterations=     6 aa    -0.668494        0.598870         1.00340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04724547     iterations=    19 aa     -1.23664         2.16450         1.42327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60818055     iterations=    11 aa    -0.182357E-01    0.303318        -1.66395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37069103     iterations=     8 aa    -0.394194        0.765757        0.321334    
guidesymopt> BEST orientation guidesym value     -21.26071602     for aa    -0.4035773952         1.073532905        -1.222904338     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3339654     RMS=    0.7435249861E-02
guidesymcheck> mean and sd:         0.4305302460        0.3571977226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6563311647        1.6563311647       -3.7047519274
guidesymcheck> mean and sd:         0.4783434100        0.5738399645 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        4.1138686998        5.2181569439       -3.0989980753
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47312 E=    -118.545446884478     steps=   84 RMS= 0.63493E-02 Markov E=    -120.333965363161     t=     2859.7
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47313 E=    -119.231514845420     steps=  123 RMS= 0.59159E-02 Markov E=    -120.333965363161     t=     2859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47314 E=    -119.218915444402     steps=  135 RMS= 0.69798E-02 Markov E=    -120.333965363161     t=     2859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47315 E=    -120.357767485911     steps=  136 RMS= 0.69487E-02 Markov E=    -120.333965363161     t=     2859.9
guidesymopt> initial guidesym value for identity orientation=    -20.50891263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78341100    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80646734     iterations=     6 aa    -0.238834       -0.497292         3.03138    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80646734     iterations=    11 aa    -0.607761        -2.95633       -0.536450    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22270728     iterations=    10 aa      1.40860         1.60423        0.109041E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47776591     iterations=     9 aa     -2.30519        0.593648         1.71417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59701942     iterations=    10 aa      1.71174       -0.310818        0.739476    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70731483     iterations=    17 aa    -0.994869         1.09226         1.41237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21297165     iterations=    13 aa     0.219748       -0.931603       -0.983399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66806983     iterations=    15 aa     -1.59851       -0.507440        0.750992E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39205560     iterations=    12 aa      2.15459        0.379757        0.877404    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39205560     iterations=    16 aa      2.09676        0.912329         1.12986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77333943     iterations=    19 aa     0.561500         1.39896         1.81954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68490826     iterations=    12 aa      1.18581        -2.67649       -0.383822E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21297165     iterations=    11 aa     0.344128       -0.871786       -0.716930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.32365340     iterations=     9 aa      1.01138       -0.254671        -2.14037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78341100     iterations=     9 aa    -0.364023        0.800651        0.221154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47776591     iterations=     9 aa     0.613409        -1.17210        0.956394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40743890     iterations=     8 aa      1.36902       -0.160082E-01    -1.39970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78534481     iterations=    15 aa     0.464273        -1.17910       -0.417828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53856967     iterations=    17 aa     0.892289E-01   -0.330968       -0.655857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21297165     iterations=     9 aa     -2.10928        -1.80420         1.36528    
guidesymopt> BEST orientation guidesym value     -21.39205560     for aa      2.154585373        0.3797574273        0.8774039925     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3577675     RMS=    0.6948688675E-02
guidesymcheck> mean and sd:         0.4447807553        0.3634128511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5380866389        1.5380866389       -2.5644808949
guidesymcheck> mean and sd:         0.4375692178        0.3502147480 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47316 E=    -119.784623529862     steps=   69 RMS= 0.70905E-02 Markov E=    -120.357767485911     t=     2860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47317 E=    -119.543297795815     steps=   61 RMS= 0.68863E-02 Markov E=    -120.357767485911     t=     2860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47318 E=    -120.357297463694     steps=   77 RMS= 0.53849E-02 Markov E=    -120.357767485911     t=     2860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47319 E=    -120.034374607864     steps=   92 RMS= 0.70125E-02 Markov E=    -120.357297463694     t=     2860.1
guidesymopt> initial guidesym value for identity orientation=    -20.29380012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81318455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41149500     iterations=    10 aa    -0.282139       -0.462184       -0.215789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25711833     iterations=     8 aa     0.140002        -1.77770       -0.851008    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90732840     iterations=    15 aa     0.880895E-01    -1.03777        -1.36926    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90732840     iterations=    11 aa    -0.943868         2.01265       -0.439166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30190523     iterations=    13 aa     0.955769E-01    -1.13418        -3.03218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35703828     iterations=     5 aa      1.32771       -0.717958       -0.937462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24532024     iterations=     5 aa      2.42024       -0.783300       -0.948158E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90732840     iterations=    12 aa    -0.768275        -1.10252        -2.57965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50916596     iterations=    11 aa     -2.13531         1.05652        -1.72791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81318455     iterations=    15 aa      1.24657       -0.947145         2.57276    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90732840     iterations=    14 aa    -0.768686         2.10460       -0.535230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06450655     iterations=     7 aa    -0.432237         1.11766        -1.91066    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90732840     iterations=     7 aa     0.592778         2.38679        -1.11685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62301106     iterations=     7 aa     0.891821        0.750677        -2.28192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82824472     iterations=    15 aa    -0.557359        -2.29801        0.461735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19137555     iterations=    10 aa    -0.993414       -0.719110        0.803765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60731248     iterations=     9 aa      1.17120         1.38888       -0.422945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82824472     iterations=    12 aa     0.955409       -0.957754E-01    -1.81255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50567073     iterations=    10 aa      1.31389        0.878536        -1.31521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41884216     iterations=    12 aa     0.454093        -1.66829         2.30079    
guidesymopt> BEST orientation guidesym value     -20.90732840     for aa    -0.9438682758         2.012654537       -0.4391663494     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0343746     RMS=    0.7012540478E-02
guidesymcheck> mean and sd:         0.4302993375        0.2735067354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.2584733232        1.2584733232       -3.3615153638
guidesymcheck> mean and sd:         0.4329161118        0.2853097914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3508685061        2.1866454535       -3.6216701394
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47320 E=    -119.573447611077     steps=  106 RMS= 0.73365E-02 Markov E=    -120.034374607864     t=     2860.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47321 E=    -117.659169605349     steps=   78 RMS= 0.68966E-02 Markov E=    -120.034374607864     t=     2860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47322 E=    -118.932419449711     steps=   91 RMS= 0.58067E-02 Markov E=    -120.034374607864     t=     2860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47323 E=    -119.237092545270     steps=   93 RMS= 0.58493E-02 Markov E=    -120.034374607864     t=     2860.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47324 E=    -118.479705923564     steps=   81 RMS= 0.78570E-02 Markov E=    -120.034374607864     t=     2860.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47325 E=    -119.998414365115     steps=   97 RMS= 0.57957E-02 Markov E=    -120.034374607864     t=     2860.5
guidesymopt> initial guidesym value for identity orientation=    -20.46800649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84609808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59101332     iterations=    10 aa      1.09888        -1.46648       -0.133432E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52710728     iterations=    14 aa     0.737780        -1.80441        0.741097    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17425781     iterations=    12 aa     -2.37602       -0.194590        0.895217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71955263     iterations=    12 aa     -1.12789       -0.741600        -2.48829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54989352     iterations=    12 aa     0.239233        -1.85565        -2.44627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97566735     iterations=    11 aa     -1.87330        -2.14420        -1.46109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59101332     iterations=    11 aa    -0.444630         1.25116       -0.529657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83521325     iterations=     7 aa    -0.216827       -0.685169E-02     1.38006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83521325     iterations=    15 aa    -0.102279        0.177832       -0.773248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67524679     iterations=    13 aa      2.59637        0.139478         1.30217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97566735     iterations=    11 aa     0.480053         1.16251        -2.36228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29192931     iterations=     7 aa      1.64040         1.59200        0.927525    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17425781     iterations=    12 aa     0.288597E-01     2.36727       -0.855399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35726485     iterations=    10 aa      1.84994         2.02634        0.716471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67524679     iterations=    18 aa    -0.712127        -2.16199       -0.692541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83521325     iterations=    16 aa    -0.179142        0.916654E-01    0.374648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38712214     iterations=     7 aa     0.326693        0.292180        -1.34467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82088530     iterations=     6 aa      2.24445        0.189309        -1.07779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83521325     iterations=    18 aa    -0.422262E-01    0.213997        -1.42501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59101332     iterations=    15 aa     0.642730         1.41919        -1.78841    
guidesymopt> BEST orientation guidesym value     -21.17425781     for aa     0.2885966780E-01     2.367270964       -0.8553994010     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9984144     RMS=    0.5795718367E-02
guidesymcheck> mean and sd:         0.4061539844        0.2758719524 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4003275913        0.2789061236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4969673485        2.3011624870       -3.6748888911
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47326 E=    -119.108548326558     steps=  131 RMS= 0.50555E-02 Markov E=    -119.998414365115     t=     2860.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47327 E=    -118.858465243002     steps=   85 RMS= 0.56259E-02 Markov E=    -119.998414365115     t=     2860.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47328 E=    -119.638390080136     steps=   67 RMS= 0.74793E-02 Markov E=    -119.998414365115     t=     2860.7
guidesymopt> initial guidesym value for identity orientation=    -20.24022903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68405453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46020503     iterations=     8 aa    -0.200927        -1.40954       -0.415139    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84489550     iterations=    11 aa     0.550603        0.637139        0.235540E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69853383     iterations=    18 aa      1.76093        -1.82570        -1.41262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33830480     iterations=    17 aa     -1.65322        -2.16341       -0.232599    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18751714     iterations=    10 aa     0.358847         2.38890        -1.00735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74869778     iterations=     6 aa      2.28403       -0.630933        0.507274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68405453     iterations=     8 aa      2.00379        -1.19924        0.773784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43401602     iterations=     9 aa     -1.70385       -0.237694        0.128884E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43401602     iterations=    13 aa     -1.58299       -0.723277        0.440746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40000892     iterations=     8 aa     -1.62308        -1.02273       -0.168947    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18751714     iterations=    10 aa     -2.07570        -1.74631         1.37002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48537115     iterations=     8 aa     0.391097       -0.666976         2.06114    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18751714     iterations=     8 aa     0.679668       -0.650189       -0.987998E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84489550     iterations=    23 aa     -2.16360       -0.901616       -0.457283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78890747     iterations=    13 aa    -0.762611        0.775897       -0.532401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69853383     iterations=    10 aa    -0.559824       -0.926875        0.907336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69853383     iterations=    11 aa    -0.211424        -1.15145         1.55103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51422110     iterations=     8 aa      1.67057       -0.423929       -0.197138    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18751714     iterations=    10 aa    -0.697272         2.14691       -0.548980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49361622     iterations=     9 aa     -1.70954        -2.10012       -0.584624    
guidesymopt> BEST orientation guidesym value     -21.18751714     for aa     0.3588471820         2.388900012        -1.007350984     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6383901     RMS=    0.7479327219E-02
guidesymcheck> mean and sd:         0.4237465208        0.3364277874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6891112808        1.6891112808       -3.6253730115
guidesymcheck> mean and sd:         0.4320078719        0.3465471551 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47329 E=    -119.202017285411     steps=  115 RMS= 0.64673E-02 Markov E=    -119.638390080136     t=     2860.8
guidesymopt> initial guidesym value for identity orientation=    -20.35133100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51745279    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69897195     iterations=    14 aa     0.598236E-01    0.833162         1.09791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46702984     iterations=    23 aa     -1.49753        0.860190       -0.714849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70252935     iterations=    14 aa     0.255159        -2.51675        0.595337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67876622     iterations=    11 aa      1.89140       -0.841059        0.251188    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99696959     iterations=     8 aa    -0.355975        -1.01029        0.781722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49910991     iterations=     9 aa     -2.05043       -0.563842       -0.791842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49015103     iterations=    25 aa     0.752530        0.693481        0.230981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55682382     iterations=     9 aa    -0.823050        -1.73032       -0.671352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25277623     iterations=     8 aa      3.08782        0.930621        0.612538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49015103     iterations=     9 aa    -0.596603         1.26673         2.46148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97830353     iterations=    14 aa      1.08249        0.488129         2.25082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69326227     iterations=    18 aa    -0.877839        0.106036         1.03560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49015103     iterations=     9 aa      1.04995       -0.813768        -2.27110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41815926     iterations=    11 aa    -0.975757         1.33119         1.15183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52135629     iterations=     7 aa      2.31950       -0.308226        -1.77376    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99696959     iterations=    18 aa      2.14272        0.429031       -0.710120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41815926     iterations=     8 aa      1.80989       -0.830152         1.81145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49910991     iterations=    15 aa     -2.09800       -0.447960       -0.859333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42012479     iterations=    16 aa    -0.694268        0.194643       -0.318494E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55682382     iterations=     8 aa      1.63784        0.439447        -2.22177    
guidesymopt> BEST orientation guidesym value     -20.99696959     for aa    -0.3559748923        -1.010288627        0.7817223733     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2020173     RMS=    0.6467268149E-02
guidesymcheck> mean and sd:         0.4571506650        0.3378603049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7919851924        1.7919851924       -3.6927242954
guidesymcheck> mean and sd:         0.4785494515        0.3751905134 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47330 E=    -118.786363952620     steps=   86 RMS= 0.68217E-02 Markov E=    -119.202017285411     t=     2860.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47331 E=    -119.807762816987     steps=  166 RMS= 0.51509E-02 Markov E=    -119.202017285411     t=     2861.0
guidesymopt> initial guidesym value for identity orientation=    -20.25219695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60618139    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80323210     iterations=    13 aa      2.61376         1.44439        -1.62409    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80323210     iterations=     8 aa      1.19183        0.475675         2.10627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62611764     iterations=    10 aa     -2.19888        0.100693        -1.07220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55409417     iterations=     9 aa     -2.53839       -0.357284       -0.712152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80323210     iterations=    20 aa    -0.505205E-01    -1.13785        -1.46968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36632278     iterations=    22 aa      1.49245        0.372435        -2.46350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53874056     iterations=     8 aa     -1.45317        0.900224        -2.24743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25172771     iterations=     7 aa     0.651553        0.397906         1.30444    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80323210     iterations=    13 aa     0.326598         2.28857        -1.02966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50214371     iterations=    12 aa    -0.804291E-01   -0.160361       -0.359795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55623930     iterations=     8 aa    -0.255776         1.52262        0.376616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22325926     iterations=     6 aa     -2.62057        0.399850        -1.50146    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80323210     iterations=    12 aa     -1.58206         1.40603        0.887702E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19761913     iterations=     8 aa     -2.65975       -0.284748        0.571304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32707054     iterations=    14 aa    -0.751616E-01   -0.491962       -0.661682    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80323210     iterations=    14 aa    -0.623108        -1.16937        -2.23828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47982741     iterations=    13 aa     -1.85783        0.524341        -1.99593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59061642     iterations=    14 aa    -0.482707        -2.49261        0.682986    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84574912     iterations=    14 aa      2.33220       -0.104882       -0.830599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80323210     iterations=    19 aa     -2.20619        0.269860        0.786892    
guidesymopt> BEST orientation guidesym value     -20.84574912     for aa      2.332199632       -0.1048815469       -0.8305992865     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8077628     RMS=    0.5150921483E-02
guidesymcheck> mean and sd:         0.4729955882        0.3265941968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6834985454        1.6834985454       -3.5593162713
guidesymcheck> mean and sd:         0.4721655243        0.3285793595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8454231517        2.1118867896       -3.6251281230
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47332 E=    -119.807383240714     steps=   69 RMS= 0.63823E-02 Markov E=    -119.807762816987     t=     2861.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47333 E=    -119.609864951954     steps=  107 RMS= 0.72337E-02 Markov E=    -119.807383240714     t=     2861.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47334 E=    -119.807622422558     steps=   83 RMS= 0.56637E-02 Markov E=    -119.807383240714     t=     2861.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47335 E=    -118.972426144395     steps=   89 RMS= 0.47366E-02 Markov E=    -119.807622422558     t=     2861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47336 E=    -119.338776179346     steps=   83 RMS= 0.72192E-02 Markov E=    -119.807622422558     t=     2861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47337 E=    -118.937715688484     steps=   98 RMS= 0.76134E-02 Markov E=    -119.807622422558     t=     2861.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47338 E=    -120.043918720053     steps=  104 RMS= 0.75727E-02 Markov E=    -119.807622422558     t=     2861.3
guidesymopt> initial guidesym value for identity orientation=    -20.08384071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61121029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23071908     iterations=     7 aa      1.83053        0.662735        0.865551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49093880     iterations=     6 aa      1.82326         1.81507        -1.76090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49093880     iterations=    15 aa     0.856631         2.10077        -1.41713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39657364     iterations=    14 aa     -1.36633       -0.508576        -2.00129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44055118     iterations=     9 aa     -1.98999       -0.448899        -1.94958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49043881     iterations=     7 aa      2.05303       -0.289228        -1.70835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21665962     iterations=     8 aa     0.354293         1.87095         1.97845    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63599349     iterations=    11 aa      1.98068        -1.61099        -1.48139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39809756     iterations=    16 aa      1.06386         1.75803       -0.569058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49043881     iterations=    11 aa     -2.02813         1.15532         2.04597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30512326     iterations=    13 aa    -0.290556       -0.321364       -0.473232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33378743     iterations=    12 aa     -1.38904         2.22486        0.207397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30512326     iterations=    20 aa     0.641023        -3.38112       -0.472791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30512326     iterations=     7 aa    -0.351999         2.74907        0.351960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39809756     iterations=     9 aa    -0.809639       -0.895709        -1.13395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39657364     iterations=    10 aa     -1.05405         1.74994        0.761172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18687500     iterations=    13 aa     0.268167         1.17868       -0.206194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23071908     iterations=    11 aa     0.476342         2.57127         1.95456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44055118     iterations=     9 aa    -0.752880E-01    -1.58816       -0.622467E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39657364     iterations=    16 aa    -0.991106       -0.850429        -1.41737    
guidesymopt> BEST orientation guidesym value     -20.63599349     for aa      1.980677507        -1.610994207        -1.481385872     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0439187     RMS=    0.7572677538E-02
guidesymcheck> mean and sd:         0.5146194628        0.3776573936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7462683931        1.7462683931       -3.8641940457
guidesymcheck> mean and sd:         0.5045859165        0.3816264015 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.6587604135        2.1208418560       -3.6450970857
      27        1.6664557179        2.6511699096       -3.4932786724
guidesymcheck> suggest replacing atom       27 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47339 E=     -119.1684366418 steps=  113 RMS= 0.70748E-02                               t=     2861.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47340 E=     -119.4289481696 steps=   63 RMS= 0.76532E-02                               t=     2861.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47341 E=    -120.116566422432     steps=  156 RMS= 0.64891E-02 Markov E=    -120.043918720053     t=     2861.6
guidesymopt> initial guidesym value for identity orientation=    -20.20687699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70079071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61510875     iterations=    11 aa    -0.682455       -0.870311        0.553089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23544675     iterations=     9 aa     -2.72702        0.160362E-01    0.152142    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80057823     iterations=    16 aa     0.261220         2.33520       -0.884587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61510875     iterations=    11 aa      1.20199         1.69879        0.441198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70079071     iterations=    18 aa     0.844830        -1.40052        -3.16156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69133423     iterations=    10 aa      1.10080        0.221357        -1.59710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52976536     iterations=    12 aa      1.39618        -1.24279        0.409474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56354119     iterations=    26 aa      1.84988         1.19007        -1.17434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78416763     iterations=     7 aa    -0.566018        -1.50058       -0.599702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56354119     iterations=     8 aa     0.824095       -0.962239         1.32549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78416763     iterations=     8 aa      1.64248       -0.840016         1.62114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41931350     iterations=     8 aa      2.43949       -0.638371         1.04474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69133423     iterations=     9 aa    -0.552344        -2.08909        0.271378    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81909329     iterations=     7 aa      2.18348        0.694837         1.15228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34265713     iterations=    14 aa      1.55345         2.21649         1.01103    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34265713     iterations=     9 aa    -0.673647        0.357144       -0.426020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69133423     iterations=     7 aa     -1.86346        -1.18529       -0.586173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49250040     iterations=    10 aa    -0.350413         2.18499        -1.17271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25829493     iterations=     9 aa      1.52163        0.365858         1.69300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80057823     iterations=    10 aa     0.691308         2.32660        -1.04873    
guidesymopt> BEST orientation guidesym value     -20.81909329     for aa      2.183476217        0.6948366953         1.152281907     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1165664     RMS=    0.6489067778E-02
guidesymcheck> mean and sd:         0.4762089983        0.3080481105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6350203165        1.6350203165       -3.2034855469
guidesymcheck> mean and sd:         0.4922589606        0.3640235046 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.6353048367        2.7070433528       -3.2451423908
      27        1.8145062925        2.8849857604       -3.4775357526
guidesymcheck> suggest replacing atom       27 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47342 E=     -119.3965215529 steps=   60 RMS= 0.74035E-02                               t=     2861.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47343 E=     -118.6203566913 steps=  108 RMS= 0.53926E-02                               t=     2861.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47344 E=    -119.167251872644     steps=   90 RMS= 0.70821E-02 Markov E=    -120.116566422432     t=     2861.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47345 E=    -120.687837252694     steps=   92 RMS= 0.74751E-02 Markov E=    -120.116566422432     t=     2861.8
guidesymopt> initial guidesym value for identity orientation=    -20.31180693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34083024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34083024     iterations=    12 aa     0.764662E-02   -0.580368E-01     1.00445    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48070700     iterations=     9 aa      2.06874       -0.144186E-01    -1.51532    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50015174     iterations=    18 aa    -0.309782        -1.83897         1.77798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24696700     iterations=    11 aa    -0.481326        0.352250        -1.89798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34083024     iterations=     9 aa    -0.695796E-01   -0.556265E-02    -2.23861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35553562     iterations=    11 aa    -0.704623       -0.305383         1.33612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34083024     iterations=     8 aa     -2.68770        -1.71156        0.528503E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74999598     iterations=    18 aa      1.10614        0.131159        -1.25523    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81308156     iterations=    15 aa     0.763730        -1.38499        0.771608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73712225     iterations=    13 aa     0.358375        -1.37069         2.19619    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84194513     iterations=     8 aa      2.42453       -0.648587        -1.14556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44249627     iterations=    10 aa     -1.14551         2.17503       -0.777890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81308156     iterations=     9 aa      2.21117        0.149613        -2.12543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66252878     iterations=     8 aa      2.23789         1.07622         1.32040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38553024     iterations=     8 aa    -0.346549         1.05503        0.298192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66252878     iterations=    10 aa     -1.05997        0.218355         1.05055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25544731     iterations=    15 aa    -0.330518        -1.59471        -1.41487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58472748     iterations=    13 aa    -0.996978        -2.16999       -0.445449E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73712225     iterations=     8 aa    -0.215381E-02    -1.28875         1.76831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73712225     iterations=     9 aa     -1.16059        0.195676E-01    -1.04194    
guidesymopt> BEST orientation guidesym value     -20.84194513     for aa      2.424525273       -0.6485874149        -1.145562756     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6878373     RMS=    0.7475052648E-02
guidesymcheck> mean and sd:         0.4658646948        0.3437012051 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6346225925        1.6346225925       -3.2619743236
guidesymcheck> mean and sd:         0.4678651915        0.3376876696 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7652702453        1.8977906781       -3.7759178719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47346 E=    -119.801135320587     steps=   66 RMS= 0.71330E-02 Markov E=    -120.687837252694     t=     2861.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47347 E=    -120.330961498925     steps=  140 RMS= 0.66020E-02 Markov E=    -120.687837252694     t=     2862.0
guidesymopt> initial guidesym value for identity orientation=    -20.16733536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66994853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47022168     iterations=     8 aa      1.78400        -1.14875       -0.388140    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68970828     iterations=    21 aa     -1.02162       -0.378016       -0.505689    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84296982     iterations=    11 aa    -0.776713       -0.392359       -0.729744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81918678     iterations=    17 aa    -0.996414       -0.944777        -2.80648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69385754     iterations=     6 aa     -1.36057         2.01091         1.52276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33664118     iterations=    11 aa    -0.348391         3.18006       -0.305127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54512601     iterations=    12 aa     0.160633        0.756969        0.559058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69385754     iterations=    16 aa     -1.29620         1.07299        -2.59485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26780626     iterations=     7 aa     -1.87856       -0.741900        -1.12278    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81396258     iterations=    12 aa     0.633436E-01    -1.05687        -1.23371    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85077768     iterations=    18 aa      2.21723         1.44209         1.32459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47022168     iterations=    15 aa    -0.641861        -1.23924         2.36320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09243825     iterations=     7 aa    -0.370989       -0.593478         2.41850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66994853     iterations=    11 aa     -1.39490        -1.59387        0.994428E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84296982     iterations=    10 aa      2.49280       -0.494031       -0.998360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27354601     iterations=    18 aa    -0.185064       -0.593335        -2.97118    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85077768     iterations=    18 aa      1.60452        -1.50034        0.444868E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20552034     iterations=    15 aa     -1.25118        0.665712        0.190914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36105929     iterations=     7 aa    -0.128079        -2.05595        -2.24616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54512601     iterations=     9 aa     0.556056        -2.42819        0.665303    
guidesymopt> BEST orientation guidesym value     -20.85077768     for aa      2.217231230         1.442087143         1.324588895     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3309615     RMS=    0.6602004179E-02
guidesymcheck> mean and sd:         0.4755414047        0.3131012243 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4900076928        0.3569385229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.8605590331        2.7555894045       -3.6201103695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47348 E=    -119.826451339276     steps=  109 RMS= 0.72469E-02 Markov E=    -120.330961498925     t=     2862.1
guidesymopt> initial guidesym value for identity orientation=    -20.12128050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80138131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36234254     iterations=    10 aa      1.79837         2.14173       -0.627431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17327287     iterations=     8 aa    -0.151411         1.06763       -0.157299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34922598     iterations=    12 aa     0.929873       -0.966239        0.901584E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88316414     iterations=    13 aa    -0.896717        0.355128        0.672460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80138131     iterations=     8 aa     -2.16682       -0.612577       -0.595984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61527882     iterations=    14 aa      1.60110         1.39209       -0.736416E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80138131     iterations=    11 aa      1.10106       -0.712299        -2.49034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00087749     iterations=    13 aa     -1.63427         1.11064         1.73430    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88316414     iterations=    13 aa     0.684818         1.10148        -2.49552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19659298     iterations=    16 aa      1.83006        0.839152        -1.00344    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88316414     iterations=    14 aa     0.510639         1.11284        -2.28171    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88316414     iterations=    13 aa    -0.953520        0.236080        0.919424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61527882     iterations=    19 aa     0.538199        -1.18044         2.17671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29538841     iterations=     9 aa     0.196923        -1.86700         1.50437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16703908     iterations=    10 aa     -1.57175        -1.33810        -1.18182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58449954     iterations=    10 aa      3.11973       -0.533521        -1.21799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16059822     iterations=    17 aa      1.14098         2.61877        0.910245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54284753     iterations=     6 aa    -0.688839       -0.857516        0.785240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80138131     iterations=    13 aa     -1.23249        -1.81282        0.182466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80138131     iterations=    10 aa      1.02009        0.132054        -1.25478    
guidesymopt> BEST orientation guidesym value     -20.88316414     for aa    -0.9535198092        0.2360803228        0.9194236037     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8264513     RMS=    0.7246853421E-02
guidesymcheck> mean and sd:         0.4659827364        0.3131786179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4720882268        0.3342005123 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47349 E=    -119.159639150625     steps=   80 RMS= 0.76153E-02 Markov E=    -119.826451339276     t=     2862.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47350 E=    -119.640517819534     steps=  102 RMS= 0.61086E-02 Markov E=    -119.826451339276     t=     2862.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47351 E=    -119.827351822661     steps=   95 RMS= 0.64977E-02 Markov E=    -119.826451339276     t=     2862.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47352 E=    -118.753143582428     steps=   78 RMS= 0.69790E-02 Markov E=    -119.827351822661     t=     2862.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47353 E=    -119.649822988415     steps=   74 RMS= 0.68218E-02 Markov E=    -119.827351822661     t=     2862.3
guidesymopt> initial guidesym value for identity orientation=    -20.32954053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21431646    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21431646     iterations=    12 aa    -0.577866       -0.739326        0.198357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14816906     iterations=    25 aa      1.84904        0.710133        -3.41155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56923499     iterations=     8 aa     0.851094E-01     2.00427        0.229163    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21431646     iterations=    18 aa    -0.658280         2.36793         1.07332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54816922     iterations=    11 aa    -0.730547         1.75792       -0.982515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69665098     iterations=     9 aa    -0.375252E-01    0.266659        0.680822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74431582     iterations=     8 aa     -1.94340       -0.625148        -1.92125    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21431646     iterations=    18 aa     -1.08194        0.628228        -2.39958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65094954     iterations=     7 aa     -1.07198       -0.973062        0.294724    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14816906     iterations=    17 aa    -0.701694        -1.68915         3.29235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14816906     iterations=    10 aa    -0.982876        -1.07778         2.79889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57560007     iterations=    10 aa      1.81011        0.724370         1.15535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14816906     iterations=    12 aa     0.608033         1.12368        -2.37445    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07160539     iterations=    16 aa     0.642054        0.723426        0.434641E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21431646     iterations=     6 aa    -0.415395       -0.856327        0.589896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51616140     iterations=     8 aa      1.10745       -0.686480        -1.44489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07160539     iterations=    15 aa      2.34755        -1.68616         1.50579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48369800     iterations=     8 aa     0.627791        -2.99375       -0.532612    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21431646     iterations=    13 aa      2.24391        -1.40049        -1.30797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57311697     iterations=    13 aa     0.542486       -0.303785        0.434413    
guidesymopt> BEST orientation guidesym value     -21.21431646     for aa     -1.081943450        0.6282283580        -2.399580087     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6498230     RMS=    0.6821774555E-02
guidesymcheck> mean and sd:         0.4300099372        0.2850185268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2869229955        1.2869229955       -3.8240608439
guidesymcheck> mean and sd:         0.4319366758        0.2962237029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.5926253077        1.7726337254       -3.1045217054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47354 E=    -119.360800650980     steps=   89 RMS= 0.76303E-02 Markov E=    -119.649822988415     t=     2862.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47355 E=    -119.694215566252     steps=   92 RMS= 0.66243E-02 Markov E=    -119.649822988415     t=     2862.5
guidesymopt> initial guidesym value for identity orientation=    -20.33758738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95044916    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65554234     iterations=     9 aa     0.126524E-01   -0.753139       -0.432158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29188980     iterations=     9 aa     0.581874         1.28167        -1.17318    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95044916     iterations=    13 aa    -0.619898        -2.10818        0.644812    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05936481     iterations=    19 aa     -1.09029       -0.600182         2.21330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59444282     iterations=     7 aa     0.151026        0.142878        0.612707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47647104     iterations=    11 aa     -2.85262        -1.02065       -0.736610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95044916     iterations=    28 aa     0.584906        0.840468        0.426132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40995851     iterations=     9 aa     -1.15866         1.10552        0.146849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54631833     iterations=     9 aa     0.651907        0.132608         1.60566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03437355     iterations=     9 aa      2.15732        0.390132       -0.807740    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49455487     iterations=    20 aa    -0.697554        -1.70010         1.89415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03437355     iterations=     8 aa     -1.36286         2.08781         1.39975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98583453     iterations=    12 aa    -0.818869        -1.09700        -2.47360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47911427     iterations=     5 aa     -1.00178       -0.260518       -0.762825E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49047285     iterations=     7 aa      1.40688       -0.252256       -0.710303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41995958     iterations=    10 aa    -0.501599        -1.55202       -0.596119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49455487     iterations=    14 aa     -1.37617        0.623186       -0.612351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95044916     iterations=    10 aa     0.553606        0.865115        0.496656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49455487     iterations=     8 aa    -0.559829         1.74095        -1.87567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59444282     iterations=    10 aa     0.211149       -0.105609        -1.82085    
guidesymopt> BEST orientation guidesym value     -21.05936481     for aa     -1.090288175       -0.6001815974         2.213302442     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6942156     RMS=    0.6624321034E-02
guidesymcheck> mean and sd:         0.4485070970        0.3117604544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5643590902        1.5643590902       -3.5067435030
guidesymcheck> mean and sd:         0.4392597724        0.2979687169 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47356 E=    -118.394912824805     steps=  169 RMS= 0.52562E-02 Markov E=    -119.694215566252     t=     2862.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47357 E=    -120.299469380103     steps=   89 RMS= 0.69773E-02 Markov E=    -119.694215566252     t=     2862.7
guidesymopt> initial guidesym value for identity orientation=    -20.19404428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03446045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38638021     iterations=    19 aa     -1.68568       -0.900004        -1.71933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89595062     iterations=    17 aa    -0.304637         2.37090        0.932981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38638021     iterations=    19 aa      1.50279       -0.964428         1.39953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46737857     iterations=     8 aa     0.789346       -0.275042         1.87587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00249859     iterations=     6 aa     0.130462         1.12548        -1.76235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00249859     iterations=     8 aa    -0.662081        0.718258       -0.201435    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03446045     iterations=    21 aa    -0.568455         1.19860         2.27601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35815794     iterations=    17 aa     0.971780E-01     1.47101         2.17202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00249859     iterations=     9 aa    -0.910130        0.389507        0.573402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28565180     iterations=     8 aa     -1.74492       -0.958490         2.12960    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03446045     iterations=    17 aa      1.12492       -0.749569        -2.34686    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03446045     iterations=    19 aa      1.10991       -0.731655E-02    -1.34192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33309761     iterations=     6 aa    -0.588797         1.36526        -1.03984    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03446045     iterations=    16 aa      1.30019        -2.22987         1.41043    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59878599     iterations=    12 aa     -1.07195        0.940330        -2.05136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32539575     iterations=     8 aa     -1.64879       -0.123126        -1.37381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84932381     iterations=     7 aa      1.05632         1.78601        0.203804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31753667     iterations=    19 aa     -1.17827        0.590449         1.68116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38638021     iterations=     9 aa     0.739154         1.44109       -0.862609    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00249859     iterations=    11 aa    -0.306151        -2.37356        -1.05561    
guidesymopt> BEST orientation guidesym value     -21.03446045     for aa      1.300189847        -2.229867051         1.410429865     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2994694     RMS=    0.6977299455E-02
guidesymcheck> mean and sd:         0.4473806443        0.3108668564 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6144774664        1.6144774664       -3.6929555796
guidesymcheck> mean and sd:         0.4357308594        0.2797567274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47358 E=    -120.281924617383     steps=   89 RMS= 0.64550E-02 Markov E=    -120.299469380103     t=     2862.7
guidesymopt> initial guidesym value for identity orientation=    -20.39335628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06646396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57901974     iterations=    17 aa     0.804336       -0.218542         1.95170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81768369     iterations=     8 aa      1.13118        0.241941         1.87023    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51085300     iterations=    10 aa     -2.09306        -1.93674       -0.706828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06646396     iterations=    10 aa    -0.143513        -2.27315        0.890188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52271423     iterations=     6 aa     -2.21614         1.28983        0.113467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95601336     iterations=    15 aa      2.24275       -0.180813        -1.03082    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06646396     iterations=     9 aa     0.909906        0.457995       -0.464592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57901974     iterations=    13 aa    -0.200089       -0.708235        -1.06464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86193722     iterations=    24 aa     0.372392E-01   -0.993998        -1.02498    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06646396     iterations=    13 aa      1.05964       -0.955729        -2.56848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53987302     iterations=    11 aa      1.08263        0.368477E-01    0.974793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20571684     iterations=    12 aa     0.912452        -1.25859       -0.121211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48072598     iterations=    11 aa     -1.46457        -1.57639        -1.24960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20571684     iterations=     9 aa      1.71476         1.28604         2.17730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76995814     iterations=    11 aa     -1.00146         1.07396        -2.31587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36946320     iterations=     9 aa     -1.06782         1.23906        -1.25904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52271423     iterations=     6 aa     0.648555        0.322281         2.19579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21988174     iterations=     9 aa    -0.296376E-01     3.08358        0.497147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36946320     iterations=     9 aa      1.45151        0.961484        0.976429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92287484     iterations=    15 aa    -0.810364        0.381590        0.495155    
guidesymopt> BEST orientation guidesym value     -21.06646396     for aa     0.5238773796        0.8797896295        0.5713461222     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2819246     RMS=    0.6455019870E-02
guidesymcheck> mean and sd:         0.4577403899        0.3036124744 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477767522        0.3074583946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5108565613        2.1022113117       -3.6506136590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47359 E=    -120.061729654136     steps=   71 RMS= 0.78900E-02 Markov E=    -120.281924617383     t=     2862.8
guidesymopt> initial guidesym value for identity orientation=    -20.35838557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05127910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88827974     iterations=    11 aa      1.31579         1.78170        0.199379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86069275     iterations=    16 aa    -0.665104       -0.798584        0.129872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40072685     iterations=    11 aa     0.220754         1.72455         1.95964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44929539     iterations=     8 aa      1.75014        0.459504        -1.68270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45172739     iterations=    16 aa     0.236277       -0.727861        0.440776    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38171397     iterations=     7 aa     -1.08853        -1.37256        -1.06287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88827974     iterations=    20 aa    -0.642739       -0.678210        0.105719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44929539     iterations=     7 aa    -0.530140        -1.52812       -0.181834    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05127910     iterations=    17 aa    -0.188948        -2.26873        0.871958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38171397     iterations=     8 aa      2.31541        0.139514         2.16775    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53503021     iterations=    14 aa     -2.38563        0.957466       -0.576549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88827974     iterations=    16 aa     0.230025E-01     2.35642        0.857074    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05127910     iterations=    10 aa      1.02550        0.208218       -0.939096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79935686     iterations=    15 aa    -0.950540       -0.570483        0.431367E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88120679     iterations=    17 aa    -0.124846        0.933757        -1.32932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85113147     iterations=    14 aa      1.97136       -0.789158        0.478515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47891352     iterations=    14 aa     0.612761         1.19917        -1.20348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88827974     iterations=    20 aa      2.28128        0.281175       -0.685071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49905626     iterations=    10 aa      1.94039         2.68164       -0.158831    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05127910     iterations=    11 aa     0.382329        -2.35194         1.11210    
guidesymopt> BEST orientation guidesym value     -21.05127910     for aa     0.9960934660        0.2805230546       -0.8045221435     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0617297     RMS=    0.7890014756E-02
guidesymcheck> mean and sd:         0.4727808410        0.3281948161 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4661499851        0.3340532926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5460664213        2.2086221913       -3.6623980025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47360 E=    -120.079484744560     steps=   63 RMS= 0.64092E-02 Markov E=    -120.061729654136     t=     2862.9
guidesymopt> initial guidesym value for identity orientation=    -20.34059283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08312906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70698369     iterations=    18 aa     0.626421         2.39327        -1.18706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51305413     iterations=     9 aa     -1.67918        0.865434         2.00196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08312906     iterations=    12 aa     0.711060         2.09307        0.389269    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08312906     iterations=    16 aa     0.853721         2.02822        0.310341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64932245     iterations=     7 aa     -1.21557       -0.253300        -1.02824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82827863     iterations=    11 aa    -0.732612        -1.32945         3.10036    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08312906     iterations=    12 aa     -1.27830         2.18071         1.22537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88566966     iterations=    13 aa     -2.35117        0.226709       -0.987176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39792361     iterations=    12 aa    -0.977463       -0.656030        -1.14284    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08312906     iterations=    12 aa      2.40481       -0.826257        -1.24402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62934394     iterations=    12 aa      2.21797       -0.803590        0.625008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88566966     iterations=    12 aa      1.13697       -0.375940        -2.05119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49539491     iterations=    10 aa      1.21154        0.725696        0.632560    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08312906     iterations=    10 aa      1.60198         1.49094       -0.167495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70698369     iterations=    11 aa     -2.30493       -0.521074        0.990751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37828205     iterations=    10 aa      1.51519        0.920198        -1.63036    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08312906     iterations=    12 aa      1.38646         1.68691       -0.165151E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70698369     iterations=     9 aa     -1.37595         1.68638       -0.222739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38649362     iterations=    10 aa      1.37710       -0.235888         2.86885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49539491     iterations=     8 aa    -0.744685        -1.87544         1.43501    
guidesymopt> BEST orientation guidesym value     -21.08312906     for aa     0.8537208684         2.028219502        0.3103405204     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0794847     RMS=    0.6409247081E-02
guidesymcheck> mean and sd:         0.4070347406        0.3121596399 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.3487291309        1.3487291309       -3.4496165752
       5        1.3816113027        1.3816113027       -3.0242632320
guidesymcheck> suggest replacing atom        5 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47361 E=     -119.4819344223 steps=  111 RMS= 0.76499E-02                               t=     2863.0
guidesymcheck> suggest replacing atom       47 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47362 E=     -119.3995798455 steps=   58 RMS= 0.77563E-02                               t=     2863.0
guidesymcheck> mean and sd:         0.3875199806        0.2783379833 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.2468601781        1.5132365213       -3.6087713906
      39        1.4027674350        1.8894574000       -3.4892502921
guidesymcheck> suggest replacing atom       39 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47363 E=     -119.0346231380 steps=   90 RMS= 0.59788E-02                               t=     2863.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47364 E=     -119.5754700161 steps=   65 RMS= 0.69384E-02                               t=     2863.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47365 E=    -118.983847842778     steps=   73 RMS= 0.66983E-02 Markov E=    -120.079484744560     t=     2863.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47366 E=    -118.980401209641     steps=   80 RMS= 0.59846E-02 Markov E=    -120.079484744560     t=     2863.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47367 E=    -120.158972490519     steps=   98 RMS= 0.74160E-02 Markov E=    -120.079484744560     t=     2863.2
guidesymopt> initial guidesym value for identity orientation=    -20.38865390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91065549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49941102     iterations=    14 aa     0.328328         3.21192       -0.262490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32658623     iterations=    14 aa      2.54475        0.383077        -1.22068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49941102     iterations=    31 aa     0.178129        0.649667E-01   -0.182159    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19418609     iterations=    14 aa     0.862708         2.02822        0.298754    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19418609     iterations=    15 aa     -1.06133         1.21713        -3.07311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91065549     iterations=    13 aa    -0.820354        0.370560        0.400404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35965953     iterations=     7 aa    -0.801744        -1.69967         1.79288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60574495     iterations=    16 aa      2.38165         1.56631         1.28838    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19418609     iterations=    16 aa     -1.11814        0.126350        -1.85160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31955678     iterations=    12 aa      1.02334       -0.376285        -2.78083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36023244     iterations=    15 aa    -0.662758        -1.95320         1.52283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49941102     iterations=    17 aa     0.198692       -0.575261E-01    -1.44115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45457621     iterations=    11 aa     -2.00362         1.66777       -0.129393E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19418609     iterations=    13 aa      1.05234       -0.923623         2.70751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41172015     iterations=     7 aa      1.35835        0.904765        -2.00755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50677759     iterations=    11 aa    -0.792681        -1.46925       -0.446413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28894954     iterations=    12 aa     -1.63957         1.32985       -0.813063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26211477     iterations=     6 aa      2.79156        0.678925       -0.979577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17952954     iterations=     8 aa     -1.79457        -1.34436         1.84711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91065549     iterations=    16 aa    -0.977402       -0.158400         1.48203    
guidesymopt> BEST orientation guidesym value     -21.19418609     for aa     0.8627079954         2.028217942        0.2987542998     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1589725     RMS=    0.7415950455E-02
guidesymcheck> mean and sd:         0.3781261686        0.2920951362 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.3662502343        1.3662502343       -3.0309247535
guidesymcheck> mean and sd:         0.3672893179        0.2738436934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.3428104496        1.8751821168       -3.3805943031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47368 E=    -120.152590446331     steps=   60 RMS= 0.69644E-02 Markov E=    -120.158972490519     t=     2863.3
guidesymopt> initial guidesym value for identity orientation=    -20.36790749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92017088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39718603     iterations=     9 aa    -0.108945       -0.628308        -2.07719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52761055     iterations=    10 aa    -0.846200       -0.572030        0.235316    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65718291     iterations=    20 aa      1.14107         1.14556         2.57332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48418326     iterations=     9 aa      1.55755        0.675740        -1.50423    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92017088     iterations=    16 aa     -1.91797        -2.17511        -1.40403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52761055     iterations=    14 aa     0.755082        -2.83170        -1.60272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52717778     iterations=    16 aa    -0.567748         2.16713       -0.426837    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92017088     iterations=    13 aa    -0.954342       -0.672804         2.27501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38618481     iterations=    16 aa    -0.598792         2.22798        -1.86384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29242023     iterations=     9 aa      1.10943         1.17006        0.113079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47343880     iterations=    19 aa      3.21980       -0.701051        0.198231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11631665     iterations=     5 aa      2.17910        -1.52481        0.502984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61451176     iterations=    12 aa     0.449720       -0.905188       -0.809726    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20930131     iterations=     7 aa     0.923626       -0.966007         2.57521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79566005     iterations=    12 aa     -2.25394       -0.302045       -0.766791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47343880     iterations=    13 aa     -2.57982         1.56895       -0.250568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79566005     iterations=    14 aa      1.22201        -2.22805         1.28141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48418326     iterations=    14 aa      1.42564        -1.27454         1.52687    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20930131     iterations=    10 aa     -1.14246        0.750234        -2.64661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52717778     iterations=    14 aa     0.248311E-01   -0.993015        -1.14039    
guidesymopt> BEST orientation guidesym value     -21.20930131     for aa     0.9236263872       -0.9660073798         2.575207539     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1525904     RMS=    0.6964372808E-02
guidesymcheck> mean and sd:         0.3595400054        0.2821671032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.2922743758        1.2922743758       -3.7234868629
guidesymcheck> mean and sd:         0.3709467831        0.3022249074 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.2922743758        2.0074273362       -3.1501689501
       5        1.4511342162        2.1330569901       -3.0059481442
guidesymcheck> suggest replacing atom        5 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47369 E=     -119.2046920250 steps=   82 RMS= 0.76972E-02                               t=     2863.4
guidesymcheck> suggest replacing atom       10 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47370 E=     -119.4620358318 steps=   92 RMS= 0.75406E-02                               t=     2863.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47371 E=    -119.417081246456     steps=   73 RMS= 0.76523E-02 Markov E=    -120.152590446331     t=     2863.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47372 E=    -118.787852025106     steps=   96 RMS= 0.68663E-02 Markov E=    -120.152590446331     t=     2863.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47373 E=    -119.757179885959     steps=  112 RMS= 0.74636E-02 Markov E=    -120.152590446331     t=     2863.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47374 E=    -119.555688926419     steps=   80 RMS= 0.75776E-02 Markov E=    -120.152590446331     t=     2863.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47375 E=    -119.700566767404     steps=   85 RMS= 0.68827E-02 Markov E=    -120.152590446331     t=     2863.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47376 E=    -119.297513039932     steps=   94 RMS= 0.71983E-02 Markov E=    -120.152590446331     t=     2863.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47377 E=    -119.098029802246     steps=  130 RMS= 0.78518E-02 Markov E=    -120.152590446331     t=     2863.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47378 E=    -119.193255862305     steps=  111 RMS= 0.64947E-02 Markov E=    -120.152590446331     t=     2863.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47379 E=    -119.321465391383     steps=  193 RMS= 0.76873E-02 Markov E=    -120.152590446331     t=     2864.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47380 E=    -120.310946019142     steps=  119 RMS= 0.64044E-02 Markov E=    -120.152590446331     t=     2864.1
guidesymopt> initial guidesym value for identity orientation=    -20.15506466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42126659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40157945     iterations=    17 aa    -0.223344        0.818221E-01     1.98912    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23389670     iterations=     8 aa    -0.457240        -2.15853         1.85545    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85728879     iterations=     8 aa    -0.492645       -0.801050        0.133727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40157945     iterations=    12 aa    -0.176340        0.129175         1.42955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34970357     iterations=    17 aa     0.841498E-01    0.177047        0.891433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56925874     iterations=    11 aa      2.02839         1.75851         1.20519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76637862     iterations=    12 aa     0.824159E-01     1.06162         1.23996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98390520     iterations=     9 aa    -0.875465         1.33193        0.436824E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76637862     iterations=    14 aa     0.557125        -2.31822         1.07850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21161151     iterations=     8 aa      1.33992        0.211925       -0.131125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38257098     iterations=    16 aa     -1.91888         1.75545       -0.422314E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50844023     iterations=     7 aa     0.464623        -1.60818        0.757630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31476771     iterations=     9 aa     0.419675         2.20993         1.18396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36645777     iterations=    17 aa      2.42238        0.505350E-01   -0.474992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23389670     iterations=     9 aa     0.918737        -1.33432        -1.54523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42126659     iterations=     8 aa      1.12870        0.201072         2.02524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21161151     iterations=    12 aa     -1.68676       -0.595157        0.150116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31476771     iterations=    12 aa      1.10860        -2.37613        -1.65515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38257098     iterations=     9 aa     -2.50087        0.797296        0.266034    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85728879     iterations=     9 aa     0.447617        -1.02353         1.89287    
guidesymopt> BEST orientation guidesym value     -20.85728879     for aa     0.4476170760        -1.023529554         1.892867401     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3109460     RMS=    0.6404380254E-02
guidesymcheck> mean and sd:         0.4257103261        0.3366554177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7697574939        1.7697574939       -3.4539991820
guidesymcheck> mean and sd:         0.4548122819        0.3658324732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6943511840        2.3019273720       -3.1119098477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47381 E=    -119.851462954788     steps=  114 RMS= 0.49769E-02 Markov E=    -120.310946019142     t=     2864.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47382 E=    -119.596404347062     steps=   63 RMS= 0.77140E-02 Markov E=    -120.310946019142     t=     2864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47383 E=    -119.361684205339     steps=   78 RMS= 0.68169E-02 Markov E=    -120.310946019142     t=     2864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47384 E=    -119.779549928055     steps=  144 RMS= 0.69134E-02 Markov E=    -120.310946019142     t=     2864.3
guidesymopt> initial guidesym value for identity orientation=    -20.17292866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22978575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50100783     iterations=    14 aa    -0.884712       -0.846979         2.84550    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79947956     iterations=    12 aa    -0.859064       -0.377272       -0.966068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28067803     iterations=     6 aa     0.922419        -1.50713        -2.10401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50100783     iterations=    12 aa    -0.773213        0.311936        0.754430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11735249     iterations=     8 aa    -0.311016        0.380704        0.585989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36936170     iterations=     8 aa     -2.12012        0.779743        0.585770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37228355     iterations=    18 aa    -0.737414        0.893868         2.57568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28067803     iterations=    12 aa     0.538294        -2.31401         1.92657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00678007     iterations=     8 aa    -0.120167        -1.37832        -1.03504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52904823     iterations=    19 aa     0.378005       -0.995580        -1.00117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11735249     iterations=     9 aa      2.42528        -1.27187        0.436773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27736907     iterations=    10 aa     -1.35836       -0.235871         1.68494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52904823     iterations=     8 aa     -2.25040       -0.526488        0.997197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20252063     iterations=     6 aa     0.444528       -0.328720        0.694640E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37228355     iterations=    12 aa      1.67507        -2.15777         1.18554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36936170     iterations=     9 aa     -2.42116       -0.529345         1.13032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37228355     iterations=    19 aa     -2.05298         2.10656        -1.29807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12909101     iterations=    11 aa    -0.449109         1.41563         1.18070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96049438     iterations=     8 aa      1.56875       -0.171244        -1.21189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28067803     iterations=    12 aa     -1.62651       -0.723718        0.179514    
guidesymopt> BEST orientation guidesym value     -20.79947956     for aa    -0.8590644331       -0.3772721681       -0.9660682071     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7795499     RMS=    0.6913426432E-02
guidesymcheck> mean and sd:         0.4534274310        0.3526864226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5502703816        1.5502703816       -3.1844535689
guidesymcheck> mean and sd:         0.4752816573        0.3834199459 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8723655157        3.4226358972       -3.1844535689
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47385 E=    -119.772821456460     steps=   92 RMS= 0.62469E-02 Markov E=    -119.779549928055     t=     2864.4
guidesymopt> initial guidesym value for identity orientation=    -20.27262417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30001007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15213927     iterations=     8 aa      1.88090        -1.06347         1.74066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21726953     iterations=    11 aa     -2.06524       -0.586030        -1.27163    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46398882     iterations=    10 aa    -0.106992         1.28186         1.30402    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80385761     iterations=    11 aa    -0.389390        0.828863       -0.807347    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04097183     iterations=    13 aa      2.44940       -0.480383        -1.13591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19670600     iterations=    19 aa     -1.78422        -1.16369        0.296455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50380882     iterations=    21 aa     0.513803         2.29445        -1.35825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80385761     iterations=    15 aa      2.34041        0.929901         1.05582    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04097183     iterations=    14 aa    -0.187743       -0.950005        0.836657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39389897     iterations=     9 aa      1.09742        0.495323E-01   -0.971705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15213927     iterations=    10 aa      1.27231        0.832998        -1.25248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50380882     iterations=     7 aa     0.411120        -1.11097        -1.04366    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21655508     iterations=    10 aa    -0.839595        0.970671        -1.00466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98402929     iterations=     8 aa     0.505170E-01     1.91441       -0.698911E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25238102     iterations=    11 aa    -0.299573        -1.14893        -1.32007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50380882     iterations=    11 aa      1.21612        0.147705         1.32594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27960994     iterations=    11 aa     -2.88799       -0.407128       -0.464505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50380882     iterations=    20 aa      2.15136         1.90418        -1.76562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10817851     iterations=    14 aa     0.831059        -1.77838        -1.73656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39389897     iterations=    11 aa     -1.17048        -1.77854        0.486668    
guidesymopt> BEST orientation guidesym value     -21.04097183     for aa    -0.1877430963       -0.9500045250        0.8366567624     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7728215     RMS=    0.6246878739E-02
guidesymcheck> mean and sd:         0.3627852531        0.2728543770 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4780728545        1.4780728545       -3.3668119105
guidesymcheck> mean and sd:         0.4022428411        0.3476908832 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.4998679394        1.7308994454       -3.2532109523
      47        1.6044074067        1.7294824875       -3.7914470488
guidesymcheck> suggest replacing atom       47 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47386 E=     -118.6487036364 steps=   60 RMS= 0.76668E-02                               t=     2864.5
guidesymcheck> suggest replacing atom        5 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47387 E=     -119.7240162574 steps=  111 RMS= 0.78507E-02                               t=     2864.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47388 E=    -120.440908813468     steps=  130 RMS= 0.56567E-02 Markov E=    -119.772821456460     t=     2864.6
guidesymopt> initial guidesym value for identity orientation=    -20.29959929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34323509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08131882     iterations=    16 aa    -0.758680       -0.555947       -0.481081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47172182     iterations=     7 aa    -0.599793         1.61884        0.513945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31831490     iterations=    11 aa     -1.84768       -0.931891E-01    0.759028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72434371     iterations=    13 aa     -1.07426       -0.356763         1.82221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73125336     iterations=    10 aa    -0.587318        0.885371       -0.254246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33303021     iterations=     7 aa     0.986234        0.987405        -1.97360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20239250     iterations=    12 aa    -0.602545E-01     2.19745         1.93167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49953819     iterations=    13 aa     0.917067        0.818444         2.11934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78743975     iterations=     8 aa     -1.92847        -1.11205       -0.364376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17429880     iterations=     8 aa      1.12257         1.91179         1.59069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47172182     iterations=    25 aa     -2.00090        0.625772         1.75334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60102966     iterations=    16 aa     0.228051        0.159143        -1.08543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72434371     iterations=    17 aa      2.24859       -0.200989        0.658433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33303021     iterations=    16 aa     -1.43910        0.345343E-02     2.10463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33303021     iterations=    10 aa     0.298629        -1.98809       -0.259194    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08131882     iterations=    10 aa     -1.62055         2.08138         1.28943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31831490     iterations=    12 aa      1.39342       -0.679528E-01    0.728398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10718410     iterations=     9 aa      1.29488        -1.59521        -2.05323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05153486     iterations=    11 aa     -1.13708        -1.21396        -2.08068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55699773     iterations=     8 aa     -1.90865        0.964902        0.216159    
guidesymopt> BEST orientation guidesym value     -21.08131882     for aa    -0.7586800493       -0.5559467986       -0.4810814287     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4409088     RMS=    0.5656729172E-02
guidesymcheck> mean and sd:         0.3779994359        0.2733511698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.2940987350        1.2940987350       -3.9226708898
guidesymcheck> mean and sd:         0.3956112502        0.2997819131 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.3024693361        1.8375981361       -3.6013805530
      26        1.3604109480        2.2327333340       -2.9017136410
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47389 E=     -120.2950321916 steps=   63 RMS= 0.61778E-02                               t=     2864.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47390 E=     -119.2392987593 steps=   91 RMS= 0.54065E-02                               t=     2864.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47391 E=    -119.749107399887     steps=  133 RMS= 0.59445E-02 Markov E=    -120.440908813468     t=     2864.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47392 E=    -120.072780835387     steps=   93 RMS= 0.66309E-02 Markov E=    -120.440908813468     t=     2864.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47393 E=    -119.401496104670     steps=   83 RMS= 0.76513E-02 Markov E=    -120.440908813468     t=     2864.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47394 E=    -119.922392732671     steps=  145 RMS= 0.68169E-02 Markov E=    -120.440908813468     t=     2865.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47395 E=    -120.142511090015     steps=   97 RMS= 0.78708E-02 Markov E=    -120.440908813468     t=     2865.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47396 E=    -119.452841964817     steps=   94 RMS= 0.67015E-02 Markov E=    -120.440908813468     t=     2865.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47397 E=    -119.921170022155     steps=   83 RMS= 0.79356E-02 Markov E=    -120.440908813468     t=     2865.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47398 E=    -119.599553209171     steps=  101 RMS= 0.75308E-02 Markov E=    -120.440908813468     t=     2865.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47399 E=    -120.440242996809     steps=   70 RMS= 0.64038E-02 Markov E=    -120.440908813468     t=     2865.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47400 E=    -119.569970756686     steps=  106 RMS= 0.74238E-02 Markov E=    -120.440242996809     t=     2865.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47401 E=    -119.821521948087     steps=   78 RMS= 0.75638E-02 Markov E=    -120.440242996809     t=     2865.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47402 E=    -120.439931815922     steps=   73 RMS= 0.73353E-02 Markov E=    -120.440242996809     t=     2865.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47403 E=    -120.006920297272     steps=   68 RMS= 0.70733E-02 Markov E=    -120.439931815922     t=     2865.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47404 E=    -120.440707146887     steps=  102 RMS= 0.65085E-02 Markov E=    -120.439931815922     t=     2865.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47405 E=    -120.440094682414     steps=   60 RMS= 0.79246E-02 Markov E=    -120.440707146887     t=     2865.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47406 E=    -119.024645422200     steps=  111 RMS= 0.59147E-02 Markov E=    -120.440094682414     t=     2865.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47407 E=    -119.293733554441     steps=   88 RMS= 0.77800E-02 Markov E=    -120.440094682414     t=     2865.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47408 E=    -119.457444398549     steps=  125 RMS= 0.77961E-02 Markov E=    -120.440094682414     t=     2865.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47409 E=    -120.479147368955     steps=   73 RMS= 0.70782E-02 Markov E=    -120.440094682414     t=     2865.7
guidesymopt> initial guidesym value for identity orientation=    -20.11512608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55537574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09749183     iterations=     7 aa     -1.28642         1.13675        -1.16602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32956366     iterations=    16 aa     -1.14635        0.387866        0.928877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19808913     iterations=    19 aa    -0.225198       -0.825395        0.418588    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55537574     iterations=     9 aa    -0.677052        -1.24779        -2.41780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85789385     iterations=     5 aa      1.95080       -0.979198E-01     1.39816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73206171     iterations=    11 aa    -0.322538         1.36405        -1.45129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04499156     iterations=     9 aa    -0.880621        -1.43052       -0.876737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92668148     iterations=     8 aa     0.292301E-01     1.16239       -0.334643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88719608     iterations=    14 aa    -0.270278         1.62602        -2.23598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83287735     iterations=    11 aa      1.27156         1.04602       -0.511890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22465183     iterations=     8 aa      1.74412        -1.47517        -1.44103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14551230     iterations=    13 aa      1.18631        -2.17738         1.36949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14278378     iterations=    14 aa     -3.11020       -0.400888       -0.692348E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26155560     iterations=    10 aa     0.220336        0.218678       -0.880823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22855606     iterations=     7 aa     -1.08090       -0.649264         2.68940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32956366     iterations=    10 aa     -1.09726        -2.07015        -1.43370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32956366     iterations=    10 aa     0.535523E-01    -2.09382       -0.875703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92668148     iterations=    19 aa      1.93581        -1.02296         1.13764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26155560     iterations=     8 aa     -3.02120        0.236895       -0.442372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01039311     iterations=    11 aa     0.542945        -1.06754        -2.46749    
guidesymopt> BEST orientation guidesym value     -20.55537574     for aa    -0.6770524181        -1.247793809        -2.417798302     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4791474     RMS=    0.7078243428E-02
guidesymcheck> mean and sd:         0.4559803897        0.2913579192 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4776014332        0.3480151703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5525738886        2.1078924655       -3.3616168749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47410 E=    -118.728105325796     steps=  135 RMS= 0.66962E-02 Markov E=    -120.479147368955     t=     2865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47411 E=    -119.488302942971     steps=  131 RMS= 0.66367E-02 Markov E=    -120.479147368955     t=     2865.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47412 E=    -120.479287823476     steps=   55 RMS= 0.69848E-02 Markov E=    -120.479147368955     t=     2865.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47413 E=    -120.479659700824     steps=   68 RMS= 0.51440E-02 Markov E=    -120.479287823476     t=     2866.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47414 E=    -120.037632405326     steps=  179 RMS= 0.79842E-02 Markov E=    -120.479659700824     t=     2866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47415 E=    -119.209169087005     steps=   94 RMS= 0.67360E-02 Markov E=    -120.479659700824     t=     2866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47416 E=    -119.050238474138     steps=   80 RMS= 0.67602E-02 Markov E=    -120.479659700824     t=     2866.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47417 E=    -119.265804330375     steps=  124 RMS= 0.71340E-02 Markov E=    -120.479659700824     t=     2866.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47418 E=    -119.808112783918     steps=   70 RMS= 0.54875E-02 Markov E=    -120.479659700824     t=     2866.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47419 E=    -119.910073595076     steps=  163 RMS= 0.78109E-02 Markov E=    -120.479659700824     t=     2866.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47420 E=    -120.250344871362     steps=   63 RMS= 0.77767E-02 Markov E=    -120.479659700824     t=     2866.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47421 E=    -120.482339095177     steps=   74 RMS= 0.56938E-02 Markov E=    -120.479659700824     t=     2866.5
guidesymopt> initial guidesym value for identity orientation=    -20.04862330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18368151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61811024     iterations=    15 aa      1.09110       -0.182932         1.13120    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61811024     iterations=    19 aa     0.845768       -0.614042        0.298189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03349275     iterations=     9 aa      1.01525        -1.33764        0.955021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14490973     iterations=     7 aa    -0.120462        -1.45452         2.31066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14216436     iterations=    14 aa      3.05622       -0.799143         1.39179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83314576     iterations=     9 aa     0.798067        -1.45096        0.186438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94559253     iterations=    17 aa      1.28173         1.69011         1.28041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19301747     iterations=    13 aa    -0.149213        0.285999         1.69707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19574430     iterations=    13 aa      1.40754         1.36317        0.428250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23578515     iterations=     7 aa     -1.25603        -2.40852        -1.29294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19301747     iterations=     9 aa     0.323839        0.788828E-01    -1.90078    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61811024     iterations=    10 aa      1.07480       -0.224443         1.06009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16705465     iterations=    11 aa     -2.78711        -1.41396       -0.548708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00041334     iterations=    13 aa      1.28984        0.808592        -2.33002    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61811024     iterations=     7 aa     0.752463       -0.719309        0.532951E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61811024     iterations=    15 aa      1.14677       -0.615309E-02     1.41698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36747829     iterations=     8 aa     0.905738         1.95901        0.374649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15053406     iterations=     9 aa     0.310370        -1.82434        0.646613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15053406     iterations=    12 aa     -1.52771        0.867294         2.16205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19301747     iterations=    12 aa    -0.158879E-01    0.293322        0.850434    
guidesymopt> BEST orientation guidesym value     -20.61811024     for aa      1.091096205       -0.1829315011         1.131199220     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4823391     RMS=    0.5693842495E-02
guidesymcheck> mean and sd:         0.4346211954        0.2893069066 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4673556430        0.3463958801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6739907650        2.4407143640       -3.3395707311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47422 E=    -120.482247394231     steps=   78 RMS= 0.70464E-02 Markov E=    -120.482339095177     t=     2866.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47423 E=    -120.011430315656     steps=   67 RMS= 0.71086E-02 Markov E=    -120.482247394231     t=     2866.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47424 E=    -119.755332728347     steps=   78 RMS= 0.65111E-02 Markov E=    -120.482247394231     t=     2866.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47425 E=    -119.020167823138     steps=  109 RMS= 0.66000E-02 Markov E=    -120.482247394231     t=     2866.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47426 E=    -119.581354591345     steps=   94 RMS= 0.74725E-02 Markov E=    -120.482247394231     t=     2866.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47427 E=    -120.022654556306     steps=   94 RMS= 0.50919E-02 Markov E=    -120.482247394231     t=     2866.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47428 E=    -119.507879881485     steps=   96 RMS= 0.68803E-02 Markov E=    -120.482247394231     t=     2866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47429 E=    -119.446558721278     steps=   87 RMS= 0.78001E-02 Markov E=    -120.482247394231     t=     2866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47430 E=    -120.372638859795     steps=  105 RMS= 0.62296E-02 Markov E=    -120.482247394231     t=     2867.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47431 E=    -120.215450220482     steps=   66 RMS= 0.56406E-02 Markov E=    -120.482247394231     t=     2867.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47432 E=    -119.369155946411     steps=  174 RMS= 0.73042E-02 Markov E=    -120.482247394231     t=     2867.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47433 E=    -120.561398560699     steps=   92 RMS= 0.64310E-02 Markov E=    -120.482247394231     t=     2867.2
guidesymopt> initial guidesym value for identity orientation=    -20.22704094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44327583    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72254809     iterations=    13 aa      1.19031        0.331304E-01     1.31625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59056250     iterations=    18 aa      2.25489         1.84102        -1.39032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57149829     iterations=    11 aa     -2.30806         2.16834       -0.439537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14966873     iterations=     9 aa      2.26966        -1.12932       -0.285218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27102594     iterations=     8 aa    -0.919076         1.54274        0.885326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52772895     iterations=    11 aa     -1.11986        -2.12638        0.323695    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72254809     iterations=    14 aa      1.22613        0.471628         1.90007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27497278     iterations=    12 aa    -0.235424         1.32767        0.811784    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72254809     iterations=    15 aa     -1.51171         1.38094       -0.365176E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55117800     iterations=    17 aa     0.686595        0.595421       -0.219680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27497278     iterations=    11 aa    -0.591812        -1.73998       -0.363191E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55117800     iterations=    16 aa    -0.517829         1.02740         2.20511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57149829     iterations=    12 aa     -2.91291        0.869868       -0.415519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53495033     iterations=     7 aa      2.16818         1.00556         1.46418    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72254809     iterations=    10 aa     -2.04464        -1.39528         1.45686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62134019     iterations=     8 aa    -0.788474        -1.08190         2.83436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71077442     iterations=    13 aa      2.57708       -0.139790        -1.08228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40229192     iterations=    10 aa     0.960220        -1.50273        -1.51739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62134019     iterations=    12 aa      2.35372        0.636465        0.894913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40042940     iterations=     8 aa      1.24503        -1.31053        0.720224    
guidesymopt> BEST orientation guidesym value     -20.72254809     for aa      1.190308804        0.3313043299E-01     1.316252048     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5613986     RMS=    0.6430950643E-02
guidesymcheck> mean and sd:         0.4599854284        0.3221642825 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4805498255        0.3630744539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6566070660        2.5323960974       -3.4712296959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47434 E=    -120.134260044419     steps=   90 RMS= 0.62986E-02 Markov E=    -120.561398560699     t=     2867.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47435 E=    -120.281948169191     steps=  142 RMS= 0.64263E-02 Markov E=    -120.561398560699     t=     2867.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47436 E=    -120.760652429427     steps=   66 RMS= 0.64267E-02 Markov E=    -120.561398560699     t=     2867.4
guidesymopt> initial guidesym value for identity orientation=    -20.09203135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32706802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45061186     iterations=    14 aa     0.213054        0.177163       -0.845835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32706802     iterations=    10 aa     0.955678        -2.16566         1.41952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23153886     iterations=    10 aa      1.79966        0.364175        -2.83298    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53336188     iterations=     9 aa    -0.972200       -0.217340         1.56847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10147503     iterations=     8 aa     -1.53078        -1.30780         1.50761    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41105496     iterations=    19 aa     -1.24421         1.90546       -0.209673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12307328     iterations=    18 aa     0.954329         1.57472         1.88096    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72194479     iterations=     8 aa      2.30644       -0.248192       -0.823042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12307328     iterations=    12 aa     -1.31780        -1.35374         1.45686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23153886     iterations=     9 aa      1.20060        -1.62542        0.379752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41105496     iterations=     9 aa     0.257671         2.42896       -0.881881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01304485     iterations=     8 aa      1.20240        0.457629        0.278896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41105496     iterations=    13 aa     0.998296        0.687526         2.55402    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18768465     iterations=    25 aa      1.53163        0.487905         2.27456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38456699     iterations=    11 aa    -0.302226        0.965436         2.20514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02259742     iterations=    11 aa    -0.708096       -0.401195         2.38538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90157123     iterations=     8 aa     0.642915       -0.670893        -1.56015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14423379     iterations=    16 aa     -1.18826        -1.95308       -0.867263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53336188     iterations=    12 aa    -0.555679        0.706349       -0.518571    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72194479     iterations=    18 aa    -0.860149       -0.424300       -0.353730    
guidesymopt> BEST orientation guidesym value     -20.72194479     for aa    -0.8601490500       -0.4243002981       -0.3537295338     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7606524     RMS=    0.6426732496E-02
guidesymcheck> mean and sd:         0.4763447088        0.3779156091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8539293417        1.8539293417       -2.9552815473
guidesymcheck> mean and sd:         0.4120134218        0.2603122035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47437 E=    -120.746343407604     steps=  108 RMS= 0.64012E-02 Markov E=    -120.760652429427     t=     2867.5
guidesymopt> initial guidesym value for identity orientation=    -20.05021774    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36335221    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36335221     iterations=    10 aa    -0.179666E-02    0.119799       -0.275752    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96662930     iterations=    11 aa     0.434134        -1.17272         2.31883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45592301     iterations=     8 aa    -0.482034         1.01619         2.44054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24010139     iterations=     8 aa    -0.134309E-01    -1.43743        -2.29650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17545379     iterations=    10 aa     -1.08665        -1.33853         1.37010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11844580     iterations=    10 aa     -2.23862        0.711046       -0.579521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16987470     iterations=     9 aa     0.803057        -1.84900         1.13726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24010139     iterations=    10 aa     -2.03901       -0.579855        0.660294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26606395     iterations=     8 aa    -0.458688        0.768534         1.83158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36335221     iterations=    15 aa    -0.152405        0.300329E-01     2.44274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09680153     iterations=     8 aa    -0.108596        0.696167        -1.39602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21537413     iterations=    11 aa    -0.409038         1.01469        0.171549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33434090     iterations=    29 aa      2.25760       -0.388147        0.502184    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31665206     iterations=    13 aa     0.542885        -1.12745       -0.245861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31940480     iterations=    18 aa     0.857763        0.626898         2.87437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72876541     iterations=     8 aa     -2.04930        -1.47870         1.46003    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96662930     iterations=     8 aa    -0.955858       -0.220236       -0.763438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26606395     iterations=     7 aa      1.93792        -1.88476         1.02786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03223151     iterations=     4 aa      1.15465       -0.858193       -0.503021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17545379     iterations=    10 aa      1.52343       -0.561887       -0.551470    
guidesymopt> BEST orientation guidesym value     -20.96662930     for aa    -0.9558583038       -0.2202361037       -0.7634384701     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7463434     RMS=    0.6401232101E-02
guidesymcheck> mean and sd:         0.4387533259        0.3518974156 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4083859015        0.2978616340 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3980362675        2.4181392707       -3.4874352120
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47438 E=    -120.452973282209     steps=  122 RMS= 0.62564E-02 Markov E=    -120.746343407604     t=     2867.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47439 E=    -120.730338198044     steps=   67 RMS= 0.53516E-02 Markov E=    -120.746343407604     t=     2867.6
guidesymopt> initial guidesym value for identity orientation=    -20.35489938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59926002    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59926002     iterations=    10 aa    -0.952756E-01    0.998402E-01     1.98635    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59926002     iterations=    10 aa    -0.407322        -2.99818        0.171465E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94164229     iterations=     9 aa    -0.915033        -1.27638        -2.56671    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10826280     iterations=    11 aa    -0.870734       -0.469694       -0.220284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94164229     iterations=    26 aa     -2.15516        0.371270E-01    0.829247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94164229     iterations=    20 aa     -1.03418         1.79801       -0.432929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22770899     iterations=    17 aa     0.159591        -2.42282         1.89575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94164229     iterations=    23 aa     0.759404         2.27342        -1.35936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47377505     iterations=    11 aa      1.14116        0.820159        -1.27303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39873996     iterations=     9 aa     -1.41748         1.76893        0.505679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24307464     iterations=     8 aa     0.702788        0.548130        0.797690    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94164229     iterations=     9 aa     0.701871       -0.848214       -0.322936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94164229     iterations=    21 aa     0.688820       -0.860148       -0.351679    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10826280     iterations=     8 aa     0.632187         2.16848        0.756837    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71564855     iterations=    10 aa     0.740587        0.432704       -0.343412    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10826280     iterations=    24 aa     0.375074        -1.21791         2.25152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59926002     iterations=    10 aa     -2.61339         1.81066       -0.172446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35153949     iterations=    13 aa      1.02577       -0.210911        -2.42009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46745911     iterations=    11 aa     0.841305       -0.964468        0.258951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31097754     iterations=     8 aa     -1.94824       -0.561449       -0.991158    
guidesymopt> BEST orientation guidesym value     -21.10826280     for aa    -0.8707339490       -0.4696944983       -0.2202838167     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7303382     RMS=    0.5351640611E-02
guidesymcheck> mean and sd:         0.4507589125        0.3811190032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6332023952        1.6332023952       -3.6504896994
guidesymcheck> mean and sd:         0.4106923816        0.3146125972 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47440 E=    -120.730093087483     steps=   92 RMS= 0.75490E-02 Markov E=    -120.730338198044     t=     2867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47441 E=    -119.867534486716     steps=   85 RMS= 0.70113E-02 Markov E=    -120.730093087483     t=     2867.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47442 E=    -120.789166811534     steps=   70 RMS= 0.69675E-02 Markov E=    -120.730093087483     t=     2867.8
guidesymopt> initial guidesym value for identity orientation=    -20.32311577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60259064    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63126916     iterations=    17 aa    -0.413757E-01    -2.35981       -0.951584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36673344     iterations=     7 aa    -0.509319        0.401388        0.524738E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09938149     iterations=    14 aa      2.13424        0.487901       -0.456625    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09938149     iterations=    27 aa     0.491432         2.22334        0.818935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67273937     iterations=    16 aa      2.93931        -1.29871         1.38211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30652413     iterations=    10 aa    -0.274452       -0.918705       -0.827310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63126916     iterations=    16 aa    -0.986926        0.185098        0.956515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11489596     iterations=    12 aa      1.11124        0.486052E-01    -2.68092    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09938149     iterations=    27 aa      1.05840         1.92725        0.511283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24704330     iterations=    12 aa     -1.14312        -1.05161        -1.22563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29337510     iterations=     5 aa     -1.76346        0.874928E-01   -0.908403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48299625     iterations=    20 aa     -1.70773        -1.19490        0.931388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36673344     iterations=    11 aa    -0.604677        0.257948        0.562040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67273937     iterations=    24 aa     0.460112        -2.45720         1.01242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28868869     iterations=    10 aa     0.472030        -2.77966       -0.894432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85725142     iterations=    13 aa      1.18050        0.812200         2.29669    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09938149     iterations=    15 aa      1.50127         1.55391        0.208782    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09938149     iterations=    14 aa      1.74312         1.26421        0.602232E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85725142     iterations=    19 aa      1.08499       -0.285080        0.819254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85725142     iterations=    10 aa     -1.75454         1.08160        0.199707    
guidesymopt> BEST orientation guidesym value     -21.09938149     for aa     0.4914320557         2.223339519        0.8189349942     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7891668     RMS=    0.6967459864E-02
guidesymcheck> mean and sd:         0.4217624370        0.3321105598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5710936795        1.5710936795       -3.2058025989
guidesymcheck> mean and sd:         0.4480182092        0.3667379946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.9624377442        2.3131408065       -3.6470533795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47443 E=    -119.040303675036     steps=   93 RMS= 0.78554E-02 Markov E=    -120.789166811534     t=     2867.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47444 E=    -120.789692957361     steps=   87 RMS= 0.65955E-02 Markov E=    -120.789166811534     t=     2868.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47445 E=    -120.789027046088     steps=   73 RMS= 0.77203E-02 Markov E=    -120.789692957361     t=     2868.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47446 E=    -120.790037875323     steps=  102 RMS= 0.64788E-02 Markov E=    -120.789027046088     t=     2868.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47447 E=    -120.369162020367     steps=   80 RMS= 0.71123E-02 Markov E=    -120.790037875323     t=     2868.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47448 E=    -119.641407408919     steps=   94 RMS= 0.77066E-02 Markov E=    -120.790037875323     t=     2868.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47449 E=    -120.026212362316     steps=  142 RMS= 0.56891E-02 Markov E=    -120.790037875323     t=     2868.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47450 E=    -119.410952119927     steps=   96 RMS= 0.68777E-02 Markov E=    -120.790037875323     t=     2868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47451 E=    -119.475471156117     steps=   88 RMS= 0.73360E-02 Markov E=    -120.790037875323     t=     2868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47452 E=    -120.789654887951     steps=   64 RMS= 0.76021E-02 Markov E=    -120.790037875323     t=     2868.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47453 E=    -120.790224139229     steps=   53 RMS= 0.36434E-02 Markov E=    -120.789654887951     t=     2868.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47454 E=    -119.516080070163     steps=   85 RMS= 0.48949E-02 Markov E=    -120.790224139229     t=     2868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47455 E=    -120.790174269794     steps=   52 RMS= 0.57184E-02 Markov E=    -120.790224139229     t=     2868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47456 E=    -119.835389157029     steps=  101 RMS= 0.67824E-02 Markov E=    -120.790174269794     t=     2868.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47457 E=    -120.235924011176     steps=   83 RMS= 0.73381E-02 Markov E=    -120.790174269794     t=     2868.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47458 E=    -120.729370317193     steps=   66 RMS= 0.73103E-02 Markov E=    -120.790174269794     t=     2868.6
guidesymopt> initial guidesym value for identity orientation=    -20.36173888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61170344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21198769     iterations=     9 aa      2.50409       -0.223920        0.421527E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57205482     iterations=    15 aa     -1.00704        0.294785        0.816941    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61170344     iterations=    11 aa     0.956451         3.11065        0.295664E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61170344     iterations=    18 aa    -0.141204        0.616832E-01     2.59207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35712354     iterations=     9 aa      1.80833       -0.418536         2.11486    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61170344     iterations=    21 aa     -2.57614        -1.65898       -0.132901    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14966039     iterations=    11 aa      2.26098       -0.514498       -0.924424    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35096714     iterations=     7 aa    -0.795889        -2.03169       -0.740672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42108425     iterations=     7 aa      1.61876       -0.225833       -0.233313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61170344     iterations=    18 aa     0.310476E-01    0.110434       -0.269990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73151097     iterations=    14 aa      2.72637        -1.56215         1.35074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94116773     iterations=    25 aa     -2.09012        0.309433        0.677935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35712354     iterations=    12 aa      1.23881         1.36913        -1.04901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35096714     iterations=     8 aa     -1.49136       -0.271496         2.60825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59432191     iterations=    27 aa      2.36853        0.711077        0.926028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59432191     iterations=    13 aa    -0.931540       -0.146278E-01     1.23956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55232775     iterations=    14 aa     -1.32806        0.214275       -0.984947    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14966039     iterations=    11 aa      2.14302        0.462116       -0.458838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24652405     iterations=    11 aa    -0.499099E-01   -0.121313       -0.921616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23525093     iterations=     8 aa      1.07624        -1.07456        -1.47374    
guidesymopt> BEST orientation guidesym value     -21.14966039     for aa      2.143023885        0.4621164219       -0.4588381892     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7293703     RMS=    0.7310309265E-02
guidesymcheck> mean and sd:         0.4037406643        0.3133899650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3684254878        1.3684254878       -3.5394398505
guidesymcheck> mean and sd:         0.4427752379        0.3779531664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7809526347        2.1780087593       -3.6535995513
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47459 E=    -120.712703381907     steps=   90 RMS= 0.76734E-02 Markov E=    -120.729370317193     t=     2868.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47460 E=    -119.886252144645     steps=   86 RMS= 0.60825E-02 Markov E=    -120.729370317193     t=     2868.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47461 E=    -119.556417329829     steps=   92 RMS= 0.66748E-02 Markov E=    -120.729370317193     t=     2868.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47462 E=    -120.288783764375     steps=   95 RMS= 0.69465E-02 Markov E=    -120.729370317193     t=     2868.9
guidesymopt> initial guidesym value for identity orientation=    -20.09092134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44093140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29689092     iterations=    10 aa      2.30267        -1.13111       -0.150876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23211338     iterations=     6 aa     -1.46674        -1.52832         1.21577    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54553037     iterations=     9 aa      1.04191       -0.401706        0.983652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32124022     iterations=     9 aa     -2.10067        0.203711        -2.33491    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88859181     iterations=    16 aa    -0.721146       -0.689358        0.166673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44093140     iterations=     7 aa     0.988542        -2.79972        0.156904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10734821     iterations=    13 aa     -2.17922       -0.626528       -0.151508E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08991763     iterations=     6 aa      1.46730        -1.04972        0.916583    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88859181     iterations=    21 aa      1.29266        -1.09183         3.05028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59951287     iterations=    10 aa    -0.218997       -0.931880        0.653329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31884805     iterations=    12 aa      1.46838         1.36924        0.662576    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88859181     iterations=    12 aa      1.64419         1.37817        0.300334E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65676976     iterations=     9 aa      2.25736         1.19698         1.36737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65676976     iterations=     8 aa      2.31355        0.140293        0.995734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39781200     iterations=    16 aa     0.898756       -0.110628E-01     1.65569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42085597     iterations=    11 aa    -0.830957E-01    -2.40347        0.838085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65676976     iterations=     9 aa      2.22597       -0.291539        0.798786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16186659     iterations=    11 aa     0.318062         1.67036         2.02574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23211338     iterations=     7 aa     -1.61116         1.10974       -0.630910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59951287     iterations=    18 aa    -0.651986       -0.681822       -0.330828    
guidesymopt> BEST orientation guidesym value     -20.88859181     for aa    -0.7211455195       -0.6893579554        0.1666726968     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2887838     RMS=    0.6946470516E-02
guidesymcheck> mean and sd:         0.4368070674        0.3517891261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7319807093        1.7319807093       -2.6309533679
guidesymcheck> mean and sd:         0.4145739087        0.3041705003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3319718672        2.2443663794       -3.2719581342
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47463 E=    -119.709261177257     steps=  173 RMS= 0.54485E-02 Markov E=    -120.288783764375     t=     2869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47464 E=    -120.575317153869     steps=   83 RMS= 0.63922E-02 Markov E=    -120.288783764375     t=     2869.1
guidesymopt> initial guidesym value for identity orientation=    -20.29354293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38992507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59903661     iterations=    10 aa     0.132202         2.53341       -0.622431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24416193     iterations=    13 aa     0.890181         1.07964        -1.76020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28232288     iterations=     7 aa    -0.847870        -2.11586        0.870201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40385396     iterations=    17 aa     0.187457        -2.22906         1.11047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24639320     iterations=     8 aa     0.606363        -2.73178       -0.739346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24416193     iterations=    18 aa      1.59515        0.640419        -2.53145    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13905030     iterations=    10 aa      2.27342        0.187352       -0.758859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59903661     iterations=     9 aa     -2.62292       -0.647934        0.914071    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13905030     iterations=    15 aa     -1.11145        0.359916        -1.95965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59903661     iterations=    10 aa     -1.45533         1.94609       -0.242061E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13905030     iterations=    16 aa     -1.11162        0.473147        -2.11490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46451843     iterations=    12 aa    -0.861416        -1.13855        -2.20147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38992507     iterations=     9 aa    -0.352731E-01    0.105983         1.40092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19063809     iterations=     8 aa     -1.06563         1.81201        -1.20074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38992507     iterations=    11 aa    -0.276732E-01    0.106458         1.26711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28232288     iterations=     8 aa     0.885181        0.469229        0.128529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73415466     iterations=    12 aa      1.87884        -1.09041        0.387715    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13905030     iterations=    10 aa      1.61371         1.45615       -0.377286E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14879576     iterations=    28 aa     -1.15025        -2.51524        0.254196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38992507     iterations=    13 aa     0.498281E-01    0.901947E-01   -0.249563    
guidesymopt> BEST orientation guidesym value     -21.13905030     for aa      1.613712200         1.456146584       -0.3772858396E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5753172     RMS=    0.6392231644E-02
guidesymcheck> mean and sd:         0.4070928307        0.3570504790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5049864723        1.5049864723       -3.7839415879
guidesymcheck> mean and sd:         0.3899485655        0.3399859038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5904333447        2.6512299050       -3.2417344551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47465 E=    -120.587133729916     steps=   66 RMS= 0.67071E-02 Markov E=    -120.575317153869     t=     2869.1
guidesymopt> initial guidesym value for identity orientation=    -20.25149244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31934971    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00931974     iterations=    23 aa    -0.837978E-01    -1.04887         1.36803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29988249     iterations=     6 aa      1.56626        0.630062         2.30242    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57084051     iterations=    17 aa    -0.200989        0.926281         1.66642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19996789     iterations=    20 aa    -0.180248        -2.63642       -0.674988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22532815     iterations=     6 aa     -1.84082       -0.718832        -1.33551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64779833     iterations=     9 aa     0.870619        0.469852         2.59890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31934971     iterations=    10 aa     0.119776        0.990554E-01   -0.936105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20193716     iterations=     8 aa    -0.549383       -0.239336         1.18943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12767476     iterations=     9 aa     0.785826       -0.313857        0.135507E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22948503     iterations=    13 aa    -0.782123        -1.11741        0.153307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23602552     iterations=    17 aa      1.10162        -1.56540        -1.31435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71408763     iterations=     8 aa     -1.12546        0.344472E-01     1.47441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89813039     iterations=     9 aa     0.529199        0.796077        -1.23731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64779833     iterations=    10 aa     0.645929       -0.346491        0.747414    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64779833     iterations=    13 aa    -0.510882       -0.785606        -2.39122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31484130     iterations=    10 aa     0.168364        -3.28250       -0.295091E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57084051     iterations=    14 aa     0.136466        0.859162        0.977088    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31934971     iterations=    17 aa    -0.154666        0.128278         2.57226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57084051     iterations=    16 aa    -0.344578        -2.34504        0.531666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22948503     iterations=    15 aa     0.347444        -1.50674         1.52757    
guidesymopt> BEST orientation guidesym value     -21.00931974     for aa    -0.8379779550E-01    -1.048873734         1.368025256     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5871337     RMS=    0.6707144973E-02
guidesymcheck> mean and sd:         0.4091116951        0.3467402137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4144063956        0.3417347179 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47466 E=    -120.587256841712     steps=   59 RMS= 0.60447E-02 Markov E=    -120.587133729916     t=     2869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47467 E=    -120.587424455773     steps=   66 RMS= 0.78837E-02 Markov E=    -120.587256841712     t=     2869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47468 E=    -119.948428154128     steps=   62 RMS= 0.64201E-02 Markov E=    -120.587424455773     t=     2869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47469 E=    -119.534493598412     steps=  150 RMS= 0.67146E-02 Markov E=    -120.587424455773     t=     2869.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47470 E=    -120.373561792432     steps=  105 RMS= 0.39694E-02 Markov E=    -120.587424455773     t=     2869.4
guidesymopt> initial guidesym value for identity orientation=    -20.01777030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12333316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96793015     iterations=    17 aa     0.896242        -1.51288         1.39432    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.12333316     iterations=    12 aa     0.117427       -0.100966         1.76498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04495242     iterations=    17 aa     0.157880         1.27047       -0.824412    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.21637621     iterations=    12 aa     -1.61855         1.31414        0.153479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89510037     iterations=     9 aa    -0.146225       -0.844594         2.94053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91169654     iterations=     8 aa     0.328317         1.59091       -0.146577    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.26006342     iterations=    12 aa      1.12004       -0.590716        -2.27045    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76615766     iterations=    11 aa    -0.156415         2.37768         1.04570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96247388     iterations=    12 aa      1.57747       -0.175179        0.834408E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12333316     iterations=    12 aa     0.267152E-01   -0.133955        0.439763    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76615766     iterations=     9 aa     0.196530         2.30967        0.900782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90300569     iterations=    14 aa      1.36947       -0.134883       -0.704476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26006342     iterations=    15 aa     0.472015        -2.34875         1.06561    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76615766     iterations=    11 aa      2.23803        0.163491       -0.670300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90300569     iterations=     9 aa      1.12701        0.753434        0.454408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89835113     iterations=    13 aa     -2.68510        0.321682       -0.479803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12333316     iterations=    21 aa     0.113188       -0.103561         1.70342    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76615766     iterations=    13 aa      2.16071        -1.27236        -1.24509    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76615766     iterations=     9 aa      2.08722        0.669090       -0.409140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90300569     iterations=    19 aa     -1.80768        0.541761       -0.859317    
guidesymopt> BEST orientation guidesym value     -20.76615766     for aa      2.160708178        -1.272364837        -1.245094421     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3735618     RMS=    0.3969358934E-02
guidesymcheck> mean and sd:         0.4433502251        0.3805028554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4434740455        0.3764811029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6947093679        2.5330095603       -3.6932196964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47471 E=    -119.574021023253     steps=  107 RMS= 0.71075E-02 Markov E=    -120.373561792432     t=     2869.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47472 E=    -118.700096590802     steps=  115 RMS= 0.61606E-02 Markov E=    -120.373561792432     t=     2869.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47473 E=    -119.641857174325     steps=   76 RMS= 0.71302E-02 Markov E=    -120.373561792432     t=     2869.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47474 E=    -119.579563421777     steps=   63 RMS= 0.69951E-02 Markov E=    -120.373561792432     t=     2869.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47475 E=    -120.168861377792     steps=   68 RMS= 0.61279E-02 Markov E=    -120.373561792432     t=     2869.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47476 E=    -119.371913420477     steps=   86 RMS= 0.77018E-02 Markov E=    -120.373561792432     t=     2869.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47477 E=    -119.935207114832     steps=   64 RMS= 0.59331E-02 Markov E=    -120.373561792432     t=     2869.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47478 E=    -121.006049165325     steps=  131 RMS= 0.53339E-02 Markov E=    -120.373561792432     t=     2869.9
guidesymopt> initial guidesym value for identity orientation=    -19.79679585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01992914    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03206545     iterations=     9 aa    -0.461410        0.385338       -0.125133E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26353478     iterations=    12 aa     -1.37526         1.71668       -0.420654E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50310194     iterations=    11 aa      1.59504        -1.40679        0.120472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16066060     iterations=    11 aa     0.821376        0.172110E-01     1.96878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27591634     iterations=    12 aa      1.01283       -0.578951        -2.25797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16066060     iterations=    16 aa     -1.54724         1.90823        0.106699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16066060     iterations=    11 aa     -1.55857         1.89937        0.111825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90180776     iterations=     8 aa    -0.173744        0.982262        0.218261E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87833633     iterations=    12 aa     0.517685       -0.382854       -0.103276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26353478     iterations=    12 aa      1.11969        0.625562         2.46587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90205440     iterations=    12 aa      1.50922        -2.67355       -0.916476E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45569470     iterations=     8 aa      2.07873        -1.37827        -1.48518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03206545     iterations=    12 aa    -0.665822       -0.832525E-01     1.57349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94185332     iterations=     7 aa      1.12721        -1.65311        0.968709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92246148     iterations=    10 aa    -0.327243         1.88351        -2.68401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26353478     iterations=    18 aa     -1.20909         1.84181       -0.147791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03206545     iterations=    15 aa     0.779687        -2.48368       -0.440355    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50310194     iterations=    13 aa      2.31035        0.188314         1.01699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27591634     iterations=    19 aa     0.814434        -2.42369         1.15283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27591634     iterations=     9 aa     0.745797E-01    0.997812         1.44186    
guidesymopt> BEST orientation guidesym value     -20.50310194     for aa      2.310348143        0.1883138717         1.016986337     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0060492     RMS=    0.5333911795E-02
guidesymcheck> mean and sd:         0.4982941764        0.4041028142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4946477954        0.4056130364 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47479 E=    -119.632771923632     steps=  101 RMS= 0.66399E-02 Markov E=    -121.006049165325     t=     2870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47480 E=    -121.005801690116     steps=   88 RMS= 0.54206E-02 Markov E=    -121.006049165325     t=     2870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47481 E=    -121.006033059365     steps=   49 RMS= 0.51981E-02 Markov E=    -121.005801690116     t=     2870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47482 E=    -120.657753969276     steps=   90 RMS= 0.50324E-02 Markov E=    -121.006033059365     t=     2870.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47483 E=    -119.597912913312     steps=   93 RMS= 0.71878E-02 Markov E=    -121.006033059365     t=     2870.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47484 E=    -121.005955496361     steps=   54 RMS= 0.62274E-02 Markov E=    -121.006033059365     t=     2870.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47485 E=    -120.551043984584     steps=   64 RMS= 0.60775E-02 Markov E=    -121.005955496361     t=     2870.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47486 E=    -120.743475892412     steps=   84 RMS= 0.63461E-02 Markov E=    -121.005955496361     t=     2870.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47487 E=    -121.006024587067     steps=   57 RMS= 0.76657E-02 Markov E=    -121.005955496361     t=     2870.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47488 E=    -120.415383795459     steps=   69 RMS= 0.70542E-02 Markov E=    -121.006024587067     t=     2870.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47489 E=    -120.696163452643     steps=   67 RMS= 0.63796E-02 Markov E=    -121.006024587067     t=     2870.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47490 E=    -119.925507373173     steps=  101 RMS= 0.59549E-02 Markov E=    -121.006024587067     t=     2870.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47491 E=    -121.005291561805     steps=   57 RMS= 0.67868E-02 Markov E=    -121.006024587067     t=     2870.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47492 E=    -119.835751297066     steps=   56 RMS= 0.58605E-02 Markov E=    -121.005291561805     t=     2870.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47493 E=    -120.669509508966     steps=   90 RMS= 0.76033E-02 Markov E=    -121.005291561805     t=     2870.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47494 E=    -119.953414651831     steps=   75 RMS= 0.73022E-02 Markov E=    -121.005291561805     t=     2870.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47495 E=    -119.876672070296     steps=  139 RMS= 0.55412E-02 Markov E=    -121.005291561805     t=     2870.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47496 E=    -120.551045534083     steps=   66 RMS= 0.68258E-02 Markov E=    -121.005291561805     t=     2870.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47497 E=    -120.877388622509     steps=   99 RMS= 0.61014E-02 Markov E=    -121.005291561805     t=     2870.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47498 E=    -119.136392092247     steps=  111 RMS= 0.56735E-02 Markov E=    -121.005291561805     t=     2870.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47499 E=    -120.616805064209     steps=  138 RMS= 0.44710E-02 Markov E=    -121.005291561805     t=     2870.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47500 E=    -119.986215956981     steps=   81 RMS= 0.73509E-02 Markov E=    -121.005291561805     t=     2871.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47501 E=    -120.030756008978     steps=   62 RMS= 0.78785E-02 Markov E=    -121.005291561805     t=     2871.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47502 E=    -119.591736509416     steps=   93 RMS= 0.60227E-02 Markov E=    -121.005291561805     t=     2871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47503 E=    -121.005630997319     steps=   66 RMS= 0.60786E-02 Markov E=    -121.005291561805     t=     2871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47504 E=    -120.049818321719     steps=   74 RMS= 0.62871E-02 Markov E=    -121.005630997319     t=     2871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47505 E=    -120.689365271653     steps=   72 RMS= 0.79346E-02 Markov E=    -121.005630997319     t=     2871.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47506 E=    -120.004615557527     steps=   70 RMS= 0.68982E-02 Markov E=    -121.005630997319     t=     2871.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47507 E=    -119.929542973920     steps=  179 RMS= 0.69539E-02 Markov E=    -121.005630997319     t=     2871.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47508 E=    -120.091013820642     steps=   96 RMS= 0.70641E-02 Markov E=    -121.005630997319     t=     2871.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47509 E=    -120.032471600073     steps=   79 RMS= 0.63810E-02 Markov E=    -121.005630997319     t=     2871.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47510 E=    -118.762565232722     steps=   65 RMS= 0.63809E-02 Markov E=    -121.005630997319     t=     2871.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47511 E=    -120.894803471891     steps=   61 RMS= 0.70232E-02 Markov E=    -121.005630997319     t=     2871.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47512 E=    -121.004314755225     steps=   71 RMS= 0.79917E-02 Markov E=    -121.005630997319     t=     2871.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47513 E=    -121.003180173194     steps=   70 RMS= 0.79363E-02 Markov E=    -121.004314755225     t=     2871.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47514 E=    -119.622480870452     steps=   65 RMS= 0.56677E-02 Markov E=    -121.003180173194     t=     2871.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47515 E=    -120.020075260796     steps=   69 RMS= 0.61037E-02 Markov E=    -121.003180173194     t=     2871.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47516 E=    -120.374790552908     steps=  112 RMS= 0.64198E-02 Markov E=    -121.003180173194     t=     2871.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47517 E=    -120.075199419013     steps=  137 RMS= 0.66020E-02 Markov E=    -121.003180173194     t=     2871.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47518 E=    -120.141168839471     steps=   79 RMS= 0.75411E-02 Markov E=    -121.003180173194     t=     2871.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47519 E=    -118.671966377359     steps=  107 RMS= 0.79302E-02 Markov E=    -121.003180173194     t=     2871.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47520 E=    -119.520208058023     steps=  107 RMS= 0.76979E-02 Markov E=    -121.003180173194     t=     2872.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47521 E=    -120.342342352879     steps=   81 RMS= 0.70746E-02 Markov E=    -121.003180173194     t=     2872.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47522 E=    -120.657896133811     steps=   74 RMS= 0.76127E-02 Markov E=    -121.003180173194     t=     2872.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47523 E=    -120.635614517960     steps=   69 RMS= 0.67612E-02 Markov E=    -121.003180173194     t=     2872.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47524 E=    -119.713234790043     steps=   71 RMS= 0.53443E-02 Markov E=    -121.003180173194     t=     2872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47525 E=    -119.660792620145     steps=  164 RMS= 0.62212E-02 Markov E=    -121.003180173194     t=     2872.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47526 E=    -120.632748494750     steps=   82 RMS= 0.73831E-02 Markov E=    -121.003180173194     t=     2872.3
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47527 E=    -119.738224710234     steps=   94 RMS= 0.76838E-02 Markov E=    -121.003180173194     t=     2872.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47528 E=    -120.545073927114     steps=   76 RMS= 0.75315E-02 Markov E=    -121.003180173194     t=     2872.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47529 E=    -120.489722861777     steps=  171 RMS= 0.70433E-02 Markov E=    -121.003180173194     t=     2872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47530 E=    -119.887851676943     steps=   83 RMS= 0.75073E-02 Markov E=    -121.003180173194     t=     2872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47531 E=    -120.282628808768     steps=  106 RMS= 0.74467E-02 Markov E=    -121.003180173194     t=     2872.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47532 E=    -120.512834549432     steps=  101 RMS= 0.71311E-02 Markov E=    -121.003180173194     t=     2872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47533 E=    -120.440225362551     steps=  147 RMS= 0.60594E-02 Markov E=    -121.003180173194     t=     2872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47534 E=    -119.166653229244     steps=   87 RMS= 0.70930E-02 Markov E=    -121.003180173194     t=     2872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47535 E=    -119.416301375954     steps=   70 RMS= 0.58104E-02 Markov E=    -121.003180173194     t=     2872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47536 E=    -120.897950176732     steps=   96 RMS= 0.79760E-02 Markov E=    -121.003180173194     t=     2872.9
guidesymopt> initial guidesym value for identity orientation=    -19.71785367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93561821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90334515     iterations=     9 aa    -0.782548        -2.16747         1.59493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50474422     iterations=     8 aa     -1.32744         2.26660         1.44401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34887675     iterations=    16 aa    -0.204554         1.20979         1.77218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86175818     iterations=     9 aa     -1.23783       -0.987066         1.01974    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50474422     iterations=     8 aa     -1.11495        0.143792        -1.46030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94292687     iterations=    18 aa    -0.646557       -0.604187        -1.92497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27217909     iterations=    11 aa     0.906876        0.324430       -0.928893    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50474422     iterations=    11 aa     -1.03510       -0.196279       -0.893884    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50474422     iterations=    10 aa      1.11312         1.84503        0.410050    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50474422     iterations=    14 aa     -1.12546        0.258561        -1.63290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89356473     iterations=    10 aa      1.35480         2.59462       -0.174468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10872119     iterations=    10 aa    -0.288750         2.41801       -0.906837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96381002     iterations=     9 aa      2.93821         1.11036        0.575448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08166936     iterations=    10 aa     -2.43936        0.552340        0.260854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09690720     iterations=     9 aa     -1.83333       -0.551964         2.18729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77233330     iterations=     9 aa      1.60992         1.70968        -1.30604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93561821     iterations=     8 aa    -0.261715E-01    0.109510       -0.400690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90334515     iterations=     7 aa     -1.26469        -1.71151         1.28478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83233220     iterations=     8 aa      1.24916         1.20956        0.469365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90334515     iterations=    20 aa     0.332365        -1.59617        -2.18025    
guidesymopt> BEST orientation guidesym value     -20.50474422     for aa     -1.327443666         2.266604156         1.444014448     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8979502     RMS=    0.7976011902E-02
guidesymcheck> mean and sd:         0.4343297713        0.3217248111 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4563136202        0.3712383909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8507508461        2.7722557216       -3.6003886694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47537 E=    -119.785523496327     steps=  108 RMS= 0.72419E-02 Markov E=    -120.897950176732     t=     2873.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47538 E=    -120.787930842029     steps=  116 RMS= 0.77559E-02 Markov E=    -120.897950176732     t=     2873.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47539 E=    -119.546698047937     steps=  115 RMS= 0.70964E-02 Markov E=    -120.897950176732     t=     2873.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47540 E=    -119.941942245027     steps=   67 RMS= 0.69487E-02 Markov E=    -120.897950176732     t=     2873.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47541 E=    -120.145598031790     steps=   71 RMS= 0.75831E-02 Markov E=    -120.897950176732     t=     2873.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47542 E=    -120.329955154272     steps=   94 RMS= 0.64654E-02 Markov E=    -120.897950176732     t=     2873.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47543 E=    -121.020223644532     steps=   73 RMS= 0.71900E-02 Markov E=    -120.897950176732     t=     2873.3
guidesymopt> initial guidesym value for identity orientation=    -19.63589829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42823773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32082723     iterations=     9 aa     0.525008         2.57899       -0.702258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32082723     iterations=    11 aa     0.343140         2.58577       -0.654969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86389228     iterations=    14 aa     0.460384        0.866095         1.93980    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78166569     iterations=    10 aa      2.89269       -0.918851       -0.583120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88658963     iterations=    10 aa     0.180552       -0.227792         1.36128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95837011     iterations=    16 aa     -1.68245         1.12681        -1.30700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99241584     iterations=    10 aa     -1.07590        0.535548        -1.09675    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46921864     iterations=     8 aa     -1.09295        0.721442        -2.18625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93133133     iterations=    12 aa    -0.185421        0.336203        0.773217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04953847     iterations=    13 aa     -1.77197       -0.917236E-01     1.85624    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79159176     iterations=    10 aa    -0.400703E-01    0.803986        -2.72848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07347228     iterations=    10 aa      1.10295         1.04982         2.36745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43990664     iterations=    15 aa      1.54660        -1.41058        0.157289    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.46921864     iterations=    11 aa    -0.686314       -0.773169        0.363392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43990664     iterations=     8 aa      1.80424        -1.10006        0.387946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43990664     iterations=    10 aa     -1.24911       -0.695254         2.41583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07219244     iterations=     9 aa     -2.14284         1.28678       -0.163986E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07347228     iterations=     8 aa      1.05288         1.18342         2.49427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80865023     iterations=     9 aa     -1.14337        -1.05429       -0.694269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02572812     iterations=     9 aa     0.981184        0.805137       -0.834354    
guidesymopt> BEST orientation guidesym value     -20.46921864     for aa     -1.092945355        0.7214422548        -2.186246297     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0202236     RMS=    0.7189967270E-02
guidesymcheck> mean and sd:         0.4730519556        0.3792804405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.9607851801        1.9607851801       -3.6410995197
guidesymcheck> mean and sd:         0.4870308767        0.3907132148 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47544 E=    -120.792264840598     steps=   63 RMS= 0.77628E-02 Markov E=    -121.020223644532     t=     2873.4
guidesymopt> initial guidesym value for identity orientation=    -19.68799972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40139513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55684416     iterations=     8 aa      2.16427       -0.438692        0.762997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84213743     iterations=    11 aa     0.438712       -0.686382E-01    -1.74713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79602277     iterations=    12 aa    -0.374221         1.88972       -0.190216    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55684416     iterations=    12 aa     -1.13197        0.874446E-01     1.40210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33290990     iterations=    24 aa     0.605551       -0.326960        0.760028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11163756     iterations=    14 aa     0.202855       -0.944929        -1.57730    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55684416     iterations=    21 aa      2.00735       -0.799664        0.561187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40139513     iterations=     9 aa     0.735495        -2.31942         1.11721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96629559     iterations=    11 aa      1.06825        -1.50127         2.17001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53920566     iterations=    15 aa    -0.132429        -1.11848         1.47517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90277954     iterations=     8 aa     -1.31315       -0.771211        0.872406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53920566     iterations=    12 aa    -0.858583       -0.541859       -0.136607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40139513     iterations=     9 aa      1.65287        -2.08428         1.38749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91369359     iterations=     9 aa     -1.92680        -1.47880        0.603489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53920566     iterations=    20 aa     -2.87949         1.42973         1.59104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53920566     iterations=    16 aa    -0.333066        -1.02412         1.12375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18010927     iterations=    15 aa      1.38423       -0.899900         1.76273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18010927     iterations=    11 aa     -1.31393       -0.844097        -1.47654    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.55684416     iterations=     7 aa    -0.284946         1.02632       -0.808862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79602277     iterations=     9 aa     -1.88969        0.861596         1.04682    
guidesymopt> BEST orientation guidesym value     -20.55684416     for aa      2.164272228       -0.4386917720        0.7629965586     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7922648     RMS=    0.7762821379E-02
guidesymcheck> mean and sd:         0.4706886652        0.3581199402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7896467593        1.7896467593       -3.4899490091
guidesymcheck> mean and sd:         0.4783756760        0.4194139591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.6426927779        3.2529797423       -3.9271544476
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47545 E=    -119.730097707135     steps=  131 RMS= 0.55701E-02 Markov E=    -120.792264840598     t=     2873.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47546 E=    -119.928830514037     steps=   80 RMS= 0.73653E-02 Markov E=    -120.792264840598     t=     2873.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47547 E=    -119.994811809334     steps=  157 RMS= 0.69478E-02 Markov E=    -120.792264840598     t=     2873.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47548 E=    -119.866485106885     steps=  109 RMS= 0.51363E-02 Markov E=    -120.792264840598     t=     2873.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47549 E=    -120.630965035267     steps=   87 RMS= 0.73688E-02 Markov E=    -120.792264840598     t=     2873.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47550 E=    -120.480706917926     steps=   76 RMS= 0.73477E-02 Markov E=    -120.792264840598     t=     2873.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47551 E=    -120.389322478841     steps=  156 RMS= 0.70844E-02 Markov E=    -120.792264840598     t=     2873.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47552 E=    -120.253809973390     steps=   74 RMS= 0.78959E-02 Markov E=    -120.792264840598     t=     2873.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47553 E=    -119.681505942198     steps=  119 RMS= 0.68150E-02 Markov E=    -120.792264840598     t=     2874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47554 E=    -120.481552452016     steps=   70 RMS= 0.56684E-02 Markov E=    -120.792264840598     t=     2874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47555 E=    -120.695132359058     steps=  102 RMS= 0.75411E-02 Markov E=    -120.792264840598     t=     2874.1
guidesymopt> initial guidesym value for identity orientation=    -19.74095399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49716452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19200157     iterations=    10 aa      1.30653         1.18871        -1.82899    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26236520     iterations=     9 aa     0.119114        -2.21877        0.959184    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53000744     iterations=    14 aa     0.484110        -1.20125         2.29804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86796620     iterations=     8 aa     0.574400       -0.613245         1.44794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29056756     iterations=    15 aa     -2.03809        -2.26164         1.05889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78384305     iterations=     8 aa      1.53186        -2.25666       -0.619952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94996702     iterations=    14 aa     -1.00761         2.63590        0.408988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80173810     iterations=     8 aa     -1.85313         1.47665        0.926310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19200157     iterations=     8 aa     0.447963        -1.63040       -0.969355E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11308260     iterations=    21 aa     -1.69002        -1.15083       -0.640833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29056756     iterations=     9 aa     0.315792       -0.602287       -0.443353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19200157     iterations=    10 aa     0.348659        -1.65711       -0.187973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03267320     iterations=    12 aa    -0.466820        0.919991        0.332965    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26236520     iterations=     7 aa     0.194337         1.11630         1.04847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30270436     iterations=    19 aa     -2.19747       -0.761206       -0.629186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19200157     iterations=    12 aa    -0.864469         1.18872        0.483074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49716452     iterations=     9 aa    -0.470249        0.898210       -0.522343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30270436     iterations=    12 aa     0.339969        0.839067        0.474223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49716452     iterations=    10 aa      2.31533        0.179825        0.979332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11308260     iterations=    17 aa     0.522463         1.03072        0.419633E-02
guidesymopt> BEST orientation guidesym value     -20.53000744     for aa     0.4841102298        -1.201247438         2.298044934     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6951324     RMS=    0.7541147811E-02
guidesymcheck> mean and sd:         0.4535186017        0.3442763542 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5511456735        1.5511456735       -3.3628654765
guidesymcheck> mean and sd:         0.4786560873        0.3955074524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7316105669        2.5602167228       -3.4210544794
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47556 E=    -120.528881175597     steps=   96 RMS= 0.68066E-02 Markov E=    -120.695132359058     t=     2874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47557 E=    -120.206311484629     steps=   82 RMS= 0.50720E-02 Markov E=    -120.695132359058     t=     2874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47558 E=    -120.369650824724     steps=  206 RMS= 0.65366E-02 Markov E=    -120.695132359058     t=     2874.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47559 E=    -120.705867134308     steps=   74 RMS= 0.74177E-02 Markov E=    -120.695132359058     t=     2874.4
guidesymopt> initial guidesym value for identity orientation=    -19.71543438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51176478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23910344     iterations=     8 aa      1.04584         2.32712        -1.60041    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64234616     iterations=    17 aa    -0.796463       -0.586777       -0.636655E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97456035     iterations=    12 aa    -0.444218E-01    0.130699        0.232741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10436884     iterations=    12 aa      1.32047        -1.15742        0.792833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86008274     iterations=    13 aa     -1.36306        0.487370       -0.727402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96890903     iterations=    15 aa    -0.346787       -0.403191E-01     2.10763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23910344     iterations=    17 aa      1.20260        0.359677         1.47204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35569876     iterations=    19 aa     0.764598       -0.237672E-01     1.61831    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64234616     iterations=    15 aa      2.14955        0.467792       -0.521718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83109466     iterations=     8 aa     -1.80190        -1.66626        0.720431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97456035     iterations=    10 aa      2.93990       -0.883038        0.185516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51176478     iterations=    14 aa      2.22814         1.22775         1.33092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32671266     iterations=     8 aa     0.576323        0.673345       -0.123324    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64234616     iterations=    22 aa     0.552116         2.18213        0.737759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32671266     iterations=    11 aa    -0.653305        0.940950         2.29117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10436884     iterations=    10 aa      2.19194        0.415388         1.96097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98461748     iterations=    10 aa    -0.518062       -0.373697E-01    -2.22741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98525378     iterations=    12 aa    -0.802011         1.85831         1.37302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32671266     iterations=    14 aa      1.03756       -0.681546E-01    -1.83834    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64234616     iterations=    15 aa      1.82886         1.14052       -0.129962    
guidesymopt> BEST orientation guidesym value     -20.64234616     for aa    -0.7964626501       -0.5867769684       -0.6366547883E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7058671     RMS=    0.7417687678E-02
guidesymcheck> mean and sd:         0.4442766204        0.3503788242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6666171153        1.6666171153       -3.4192806261
guidesymcheck> mean and sd:         0.4444637675        0.3502428165 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47560 E=    -119.899339695880     steps=   74 RMS= 0.59627E-02 Markov E=    -120.705867134308     t=     2874.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47561 E=    -120.522281153504     steps=  111 RMS= 0.52719E-02 Markov E=    -120.705867134308     t=     2874.5
guidesymopt> initial guidesym value for identity orientation=    -19.78959884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44938342    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60709162     iterations=     8 aa      2.43265        -1.15131        -1.29855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44938342     iterations=    16 aa     0.981984       -0.392782        0.713669    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75656411     iterations=    13 aa    -0.577947        0.844106       -0.318892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54971928     iterations=    18 aa     0.340857         2.59929       -0.654371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01383044     iterations=     9 aa      2.56908        0.831628        -1.69658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48593436     iterations=     7 aa    -0.808605       -0.996867        -2.66867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28075313     iterations=     7 aa    -0.122030         1.93851         1.17197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54971928     iterations=     9 aa     0.753826        0.370353E-01     1.77431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24433795     iterations=    10 aa    -0.459314         1.42483       -0.487309E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75656411     iterations=     8 aa     0.282489        -2.20263       -0.747848    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75656411     iterations=    12 aa     -1.15979       -0.751287         2.42618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48593436     iterations=    10 aa      1.34515         2.28985        -1.23136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56611928     iterations=    17 aa      1.14708       -0.592132        -2.30833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56611928     iterations=    13 aa     -2.12106       -0.644893       -0.587697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48593436     iterations=     8 aa     -2.40683       -0.725922         1.05790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79799985     iterations=     8 aa     0.901532       -0.472168        -1.33503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15387900     iterations=    11 aa     -1.85560         1.24255        -1.79803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07941841     iterations=     9 aa    -0.378482E-01    0.307322       -0.837496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15387900     iterations=    16 aa     0.876608         1.06810        0.199969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24433795     iterations=    13 aa      1.54656       -0.850898         1.08794    
guidesymopt> BEST orientation guidesym value     -20.75656411     for aa     -1.159787297       -0.7512866051         2.426177962     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5222812     RMS=    0.5271925050E-02
guidesymcheck> mean and sd:         0.4258107991        0.2794784941 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4392445909        0.3155719953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7177911909        1.9789189859       -2.7458294523
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47562 E=    -120.526075368028     steps=  115 RMS= 0.74525E-02 Markov E=    -120.522281153504     t=     2874.6
guidesymopt> initial guidesym value for identity orientation=    -19.84564202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42341738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34875799     iterations=    14 aa    -0.452180        -1.88118        0.283087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42785831     iterations=    13 aa    -0.371323         2.32634       -0.752567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50207370     iterations=     8 aa    -0.897893         2.27651        0.992770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83221719     iterations=    13 aa    -0.498512        0.889504       -0.465504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86336921     iterations=     7 aa     -1.98169         1.28980       -0.838236    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93234185     iterations=    21 aa     -3.42798        0.661561         1.39938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83221719     iterations=    11 aa     -1.17406       -0.521878         2.18669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90610574     iterations=    10 aa    -0.526482       -0.468308         1.52288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59759886     iterations=    10 aa     -1.58529        -1.49849       -0.652424E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44091386     iterations=     9 aa    -0.656569         1.98724       -0.810141    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93234185     iterations=    12 aa      2.28365       -0.694332        -1.03739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83221719     iterations=    10 aa     0.244131         1.14838        -1.75931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83221719     iterations=    12 aa     0.707802        -2.05700       -0.505760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11840573     iterations=    14 aa    -0.857636        -1.82492         1.39808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95723645     iterations=    11 aa     0.683181        -1.19988       -0.521151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42341738     iterations=    18 aa      1.09455         2.34814        -1.18930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17847728     iterations=     8 aa    -0.715235         1.59416         1.96220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05337048     iterations=    11 aa      1.57831         1.94897       -0.603519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09337087     iterations=     9 aa     -1.49498         1.72487        -1.65560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12031605     iterations=     5 aa      1.56858       -0.878435       -0.786099    
guidesymopt> BEST orientation guidesym value     -20.93234185     for aa     -3.427982290        0.6615613835         1.399381755     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5260754     RMS=    0.7452477723E-02
guidesymcheck> mean and sd:         0.4258706506        0.3658774974 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4117606073        0.3353747790 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4199132067        1.5844451395       -3.2403866393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47563 E=    -120.075880527213     steps=   57 RMS= 0.62250E-02 Markov E=    -120.526075368028     t=     2874.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47564 E=    -119.243393687695     steps=  146 RMS= 0.76550E-02 Markov E=    -120.526075368028     t=     2874.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47565 E=    -119.096868947980     steps=   84 RMS= 0.69873E-02 Markov E=    -120.526075368028     t=     2874.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47566 E=    -119.488078755405     steps=   91 RMS= 0.62628E-02 Markov E=    -120.526075368028     t=     2874.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47567 E=    -120.525272683099     steps=   62 RMS= 0.74221E-02 Markov E=    -120.526075368028     t=     2874.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47568 E=    -120.502141628216     steps=   56 RMS= 0.74940E-02 Markov E=    -120.525272683099     t=     2874.9
guidesymopt> initial guidesym value for identity orientation=    -19.89594870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58378695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98355391     iterations=    10 aa     0.662265        -1.17723         2.50802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17124178     iterations=     6 aa     0.225157         2.25390         1.89436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33491541     iterations=    12 aa     -1.87361       -0.137662         1.99818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58378695     iterations=    15 aa     -2.41621       -0.239968        0.945092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29212931     iterations=    12 aa     0.539262         1.52256        -1.33673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66168044     iterations=    20 aa     -2.36670        0.718158        -1.13936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00005157     iterations=     7 aa      1.55214        0.390542        0.703736    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89450751     iterations=     8 aa     0.603796E-01   -0.151124        -2.57756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33432075     iterations=     9 aa      1.96079       -0.992035        -1.73831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16298214     iterations=     5 aa     0.286141         2.39038       -0.112977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87230010     iterations=    15 aa     -1.14330       -0.211104         1.76334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87230010     iterations=    13 aa     0.500164E-01     1.11103        -1.49385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87230010     iterations=     7 aa    -0.201135        -2.30874       -0.962747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33432075     iterations=     9 aa     -1.58171        0.389040        -1.74462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66168044     iterations=    15 aa    -0.714310         1.07183         2.43390    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98355391     iterations=    13 aa    -0.277203        -1.00007         1.13830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57470321     iterations=    10 aa    -0.465376       -0.789304        -2.36695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66168044     iterations=    16 aa      1.08723       -0.137223        -1.70304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17124178     iterations=     5 aa     -1.32897       -0.513054        0.532508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66168044     iterations=    19 aa    -0.633648         1.08245         2.33541    
guidesymopt> BEST orientation guidesym value     -20.98355391     for aa    -0.2772032465        -1.000073984         1.138302588     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5021416     RMS=    0.7493967116E-02
guidesymcheck> mean and sd:         0.4198224918        0.3363610890 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378936695        0.3846731513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47569 E=    -120.451709911079     steps=   69 RMS= 0.67780E-02 Markov E=    -120.502141628216     t=     2875.0
guidesymopt> initial guidesym value for identity orientation=    -19.64887503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25857067    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66325964     iterations=    10 aa     0.352992         2.29212        0.785334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75025541     iterations=     9 aa     -1.77043        -1.69148       -0.700485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95667160     iterations=    11 aa     -1.39150       -0.295949        -1.09128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96095094     iterations=    18 aa     0.369841         1.87779         1.12533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96095094     iterations=     9 aa     -1.47483        0.295326        -1.28287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81202546     iterations=     7 aa     -1.43940        0.924420E-01   -0.144090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05293458     iterations=    11 aa      1.38995        0.200865        -1.69728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56768309     iterations=    14 aa    -0.970189        0.378202        0.765564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85704327     iterations=     6 aa      1.04312        0.629969        -2.23385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05293458     iterations=     8 aa     -1.14153        -1.56909       -0.253754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25857067     iterations=    11 aa     0.858297       -0.390485        0.679864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89439406     iterations=    15 aa     0.487341E-02    0.289638        -1.01631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87515961     iterations=    14 aa      1.34661       -0.331854        -1.17767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31684121     iterations=    13 aa    -0.882599         2.33956       -0.361468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80220676     iterations=    11 aa     0.883872        0.976851        0.962060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90862503     iterations=    19 aa      3.11304        0.388937        0.447532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19657452     iterations=    15 aa    -0.825522        -1.23904       -0.892550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87515961     iterations=     8 aa     0.844470        -1.67581        -2.49089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29445634     iterations=    10 aa     0.932376        0.395771       -0.751125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85031663     iterations=    11 aa     0.290044        0.248832        0.255256E-01
guidesymopt> BEST orientation guidesym value     -20.66325964     for aa     0.3529919159         2.292121198        0.7853343085     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4517099     RMS=    0.6777980781E-02
guidesymcheck> mean and sd:         0.4337930644        0.3360890512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5833909198        1.5833909198       -3.1111009574
guidesymcheck> mean and sd:         0.4248615085        0.3155800774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4142682515        1.7186402709       -3.2608528963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47570 E=    -120.665823234408     steps=   69 RMS= 0.66511E-02 Markov E=    -120.451709911079     t=     2875.1
guidesymopt> initial guidesym value for identity orientation=    -19.58376241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22281834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41511019     iterations=    15 aa      1.95846       -0.957499        0.363250    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59647590     iterations=    17 aa    -0.745314         2.40012         1.15072    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59647590     iterations=     8 aa      1.29112         1.80467        0.242327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59647590     iterations=    13 aa     0.924588        -1.05617         2.78616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41511019     iterations=     8 aa      2.26294         1.10237         1.26924    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59647590     iterations=    20 aa      2.34636       -0.721042        -1.05975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21010954     iterations=    25 aa    -0.639608E-01     1.09159         1.52773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71268324     iterations=    14 aa     0.100886        0.270458       -0.481791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21010954     iterations=    15 aa      1.13154       -0.532672        -2.21561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92994747     iterations=     9 aa     -2.87174        0.397326       -0.326219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09102622     iterations=     9 aa      2.01539        0.616912        -1.68151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72434758     iterations=    11 aa     -2.14855       -0.692715        -2.12069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01836916     iterations=    13 aa     0.870844       -0.112356        0.762479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21010954     iterations=    12 aa     0.143517        -2.32376        0.923879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41511019     iterations=    15 aa     0.403642        -2.20889       -0.698809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78043705     iterations=     7 aa     0.265109         1.41656         1.77201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73898253     iterations=     9 aa     0.928908         1.88806         1.63980    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59647590     iterations=    13 aa     0.921587         2.04976        0.458550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21010954     iterations=    28 aa     -2.32544        0.119481       -0.924667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72332696     iterations=    11 aa     -1.31160       -0.508513       -0.354866    
guidesymopt> BEST orientation guidesym value     -20.59647590     for aa     0.9215872686         2.049764520        0.4585499521     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6658232     RMS=    0.6651095967E-02
guidesymcheck> mean and sd:         0.4457894403        0.3669718231 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5909144892        1.5909144892       -3.0976491863
guidesymcheck> mean and sd:         0.4446010903        0.3649605951 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47571 E=    -118.616505134820     steps=  125 RMS= 0.73053E-02 Markov E=    -120.665823234408     t=     2875.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47572 E=    -120.666989375757     steps=   79 RMS= 0.78779E-02 Markov E=    -120.665823234408     t=     2875.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47573 E=    -120.037693595068     steps=   97 RMS= 0.77549E-02 Markov E=    -120.666989375757     t=     2875.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47574 E=    -120.295198958250     steps=   81 RMS= 0.73637E-02 Markov E=    -120.666989375757     t=     2875.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47575 E=    -119.941286769559     steps=  135 RMS= 0.65715E-02 Markov E=    -120.666989375757     t=     2875.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47576 E=    -118.651236810181     steps=  112 RMS= 0.79799E-02 Markov E=    -120.666989375757     t=     2875.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47577 E=    -119.878175530812     steps=   80 RMS= 0.75922E-02 Markov E=    -120.666989375757     t=     2875.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47578 E=    -119.424955214689     steps=   91 RMS= 0.68430E-02 Markov E=    -120.666989375757     t=     2875.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47579 E=    -120.067874358152     steps=  125 RMS= 0.66092E-02 Markov E=    -120.666989375757     t=     2875.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47580 E=    -120.190076340250     steps=  106 RMS= 0.63296E-02 Markov E=    -120.666989375757     t=     2875.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47581 E=    -118.406107490878     steps=   93 RMS= 0.68455E-02 Markov E=    -120.666989375757     t=     2875.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47582 E=    -120.729442797453     steps=   84 RMS= 0.66850E-02 Markov E=    -120.666989375757     t=     2875.8
guidesymopt> initial guidesym value for identity orientation=    -19.56598122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57455669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95754398     iterations=     6 aa      1.37048       -0.635835        -1.99206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93268606     iterations=    14 aa      2.62256        0.890637         1.38964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85892258     iterations=    13 aa     0.292364        -2.07658        -2.00660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85892258     iterations=    15 aa      1.51388        0.630968        0.659830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08631232     iterations=     9 aa     -2.34366        0.728039        0.410314    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57455669     iterations=     6 aa      1.86999         1.19013       -0.175138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85892258     iterations=    10 aa    -0.989159         1.43300        -1.44192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01370563     iterations=     8 aa    -0.906115        -2.69094        0.277549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60116051     iterations=    13 aa    -0.574253        0.201006         1.95999    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57455669     iterations=    15 aa     -1.04726         2.36630         1.23798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27905527     iterations=    23 aa    -0.325275        -2.33266        -1.03606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27905527     iterations=    10 aa      1.48198        -1.55253       -0.493978E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08631232     iterations=    10 aa     0.840328        0.344998         2.16401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18629914     iterations=    11 aa     0.940642        0.145905         1.19740    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95754398     iterations=     8 aa     -2.08292        0.247408        -1.11240    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57455669     iterations=    12 aa    -0.931216       -0.245792       -0.863221    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85736772     iterations=     9 aa     0.538570         1.86751        0.735211    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57455669     iterations=    14 aa    -0.685068       -0.629898        0.345721E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57455669     iterations=     8 aa    -0.667039       -0.649351        0.873858E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90448123     iterations=    10 aa    -0.268057         1.21892        -1.68335    
guidesymopt> BEST orientation guidesym value     -20.57455669     for aa     -1.047258919         2.366298024         1.237975636     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7294428     RMS=    0.6685013693E-02
guidesymcheck> mean and sd:         0.4648738401        0.3699925332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6589766225        1.6589766225       -3.3289264927
guidesymcheck> mean and sd:         0.4751983595        0.3784277054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6375666820        3.2965433045       -3.3289264927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47583 E=    -120.620113706888     steps=   96 RMS= 0.77639E-02 Markov E=    -120.729442797453     t=     2875.9
guidesymopt> initial guidesym value for identity orientation=    -19.64739612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65579466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34688319     iterations=     9 aa      1.04503         1.08124        -2.79443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23141229     iterations=    12 aa     -1.84037        0.806575        0.303745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34545087     iterations=    14 aa     0.586736       -0.686727       -0.423785E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93290510     iterations=     9 aa      1.28398       -0.399637       -0.411629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11211502     iterations=    13 aa      1.88479        0.450731         2.15256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87854909     iterations=    16 aa     -1.05737        -2.74913       -0.336695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23141229     iterations=    24 aa     0.414909         2.25727        -1.32037    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65579466     iterations=    16 aa      2.28255        -1.10594        -1.18961    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65579466     iterations=    12 aa      1.77271         1.31461       -0.108411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26994777     iterations=    30 aa     0.894292        0.525385         1.85203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94461464     iterations=     9 aa     -1.67877         1.87723         1.85125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02480150     iterations=    10 aa     -2.35819         1.62628        -1.34865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85499665     iterations=    27 aa     -1.28434        0.732041        0.203796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34545087     iterations=     8 aa    -0.598231        -1.01129        -2.30946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33899647     iterations=     9 aa     0.248594        -2.10067       -0.664879    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65579466     iterations=    17 aa     -1.05223        0.601219        -2.27654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85499665     iterations=    12 aa     -1.50970        0.227319        0.797027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33899647     iterations=    12 aa    -0.492059        0.985058       -0.352614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84300662     iterations=    19 aa      1.65838       -0.512250        -1.66961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09383622     iterations=    11 aa     -2.30359        0.692266E-01   -0.944646    
guidesymopt> BEST orientation guidesym value     -20.65579466     for aa      1.772713498         1.314608848       -0.1084110386     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6201137     RMS=    0.7763858114E-02
guidesymcheck> mean and sd:         0.4621108429        0.3753349849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8330008643        1.8330008643       -3.1994511884
guidesymcheck> mean and sd:         0.4725220287        0.3699392309 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47584 E=    -120.131658596507     steps=  102 RMS= 0.77139E-02 Markov E=    -120.620113706888     t=     2876.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47585 E=    -119.699829093505     steps=  102 RMS= 0.76113E-02 Markov E=    -120.620113706888     t=     2876.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47586 E=    -120.029425427377     steps=   76 RMS= 0.76616E-02 Markov E=    -120.620113706888     t=     2876.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47587 E=    -120.730024132733     steps=   64 RMS= 0.72241E-02 Markov E=    -120.620113706888     t=     2876.1
guidesymopt> initial guidesym value for identity orientation=    -19.55650371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26462571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80959731     iterations=    12 aa     0.363333         1.37751         1.71799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08998155     iterations=    11 aa     0.419531       -0.600802       -0.374164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08011572     iterations=    12 aa     -1.16109         1.43852         1.09793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08011572     iterations=    18 aa     0.797060         1.55850       -0.582861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75430205     iterations=     7 aa     0.963190         1.82286       -0.425020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08998155     iterations=    11 aa    -0.632978       -0.834652        -2.72980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16825857     iterations=    10 aa     -1.95843         1.09573       -0.236746E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08998155     iterations=     9 aa     0.377615       -0.632559       -0.510441    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56592330     iterations=    13 aa      2.28930        0.247694       -0.664295    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26462571     iterations=     9 aa    -0.858141         2.10702       -0.382081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78679112     iterations=    11 aa      2.66914        -1.08226        0.225676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05387170     iterations=    13 aa     -2.32646        0.102177       -0.933382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99113837     iterations=    20 aa     0.783414        -2.87094        0.475189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05387170     iterations=     7 aa     -1.04280         1.03243         2.74814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25775091     iterations=     8 aa     -1.19457        0.126042         1.34334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17026866     iterations=    13 aa     0.679553       -0.906020       -0.482922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08011572     iterations=     8 aa     0.504493        -1.37475        0.704690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08011572     iterations=     7 aa     0.671037        -1.32849        0.892482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85691217     iterations=    16 aa      1.33448         1.07639         1.08952    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56592330     iterations=    11 aa      1.01496        -1.03002         2.89598    
guidesymopt> BEST orientation guidesym value     -20.56592330     for aa      1.014958475        -1.030021943         2.895981622     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7300241     RMS=    0.7224083331E-02
guidesymcheck> mean and sd:         0.4721475352        0.3706215838 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6019126975        1.6019126975       -3.3331955114
guidesymcheck> mean and sd:         0.4691784381        0.3683570907 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6243827271        3.2262954247       -3.3331955114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47588 E=    -120.442642535084     steps=   79 RMS= 0.78857E-02 Markov E=    -120.730024132733     t=     2876.2
guidesymopt> initial guidesym value for identity orientation=    -19.58554618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25912772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71521972     iterations=     9 aa     -1.47609        0.359339         1.57207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74858977     iterations=    10 aa      1.06927        0.603507        0.338567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49942693     iterations=     8 aa     0.511171         2.25574        0.629411    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49942693     iterations=    26 aa      1.38422         1.75986        0.161390    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49942693     iterations=    13 aa      1.65167        -2.45641        -1.42416    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49698555     iterations=    11 aa     0.208470         1.15914        -1.78778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67419398     iterations=    16 aa     0.476849        -2.88184       -0.207228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25912772     iterations=    12 aa     0.834145       -0.374800        0.666729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68282773     iterations=     5 aa      1.63517        -1.47330         1.82986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68282773     iterations=    12 aa     -1.46727        -1.00417       -0.663320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13610078     iterations=    13 aa      1.19396       -0.638706        -2.35766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64734202     iterations=    12 aa     -1.55207       -0.141419         1.03181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.49065358     iterations=     9 aa    -0.483817        -1.05520        -1.25108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66682029     iterations=    11 aa     0.531568        0.279524        -1.10536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.53035714     iterations=     6 aa     0.208504        -2.63041       -0.132146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92290850     iterations=    14 aa    -0.366789E-01    -1.42281        0.573197E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85293302     iterations=    12 aa      1.64125       -0.820844         1.49138    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49942693     iterations=    10 aa     -1.04024        0.383280        -2.03513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89634593     iterations=    10 aa     0.118908        0.308337         1.02955    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49942693     iterations=     8 aa      2.37341       -0.796673        -1.07668    
guidesymopt> BEST orientation guidesym value     -20.49942693     for aa      1.384222154         1.759859123        0.1613896457     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4426425     RMS=    0.7885716099E-02
guidesymcheck> mean and sd:         0.4422860229        0.3020234591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4533080689        0.3375242886 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47589 E=    -120.727410599440     steps=  116 RMS= 0.54597E-02 Markov E=    -120.442642535084     t=     2876.3
guidesymopt> initial guidesym value for identity orientation=    -19.59159937    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61849809    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61849809     iterations=    11 aa     -1.14421       -0.462290         2.06369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86139073     iterations=     7 aa     -1.74956        0.671074         1.10008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41500001     iterations=    23 aa     0.280519       -0.986476         1.77608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97515148     iterations=    15 aa    -0.918893         1.95199         1.47823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67944612     iterations=    11 aa     -1.58688         2.16503       -0.150422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41500001     iterations=    23 aa    -0.840555       -0.364694       -0.892615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58989505     iterations=    10 aa     0.269254        0.514619       -0.500797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41500001     iterations=     9 aa    -0.119446         2.37563        0.752573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12312958     iterations=    10 aa    -0.264719        -2.12427         2.12307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27345371     iterations=    13 aa    -0.337938E-01    -2.21972        0.863536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32601073     iterations=     9 aa      1.10660        0.196136         1.64580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90201006     iterations=    10 aa      1.32725       -0.268254       -0.543483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85384559     iterations=     7 aa     -2.15512        -1.60377        0.503433E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41500001     iterations=    11 aa     0.155005       -0.977492         1.55817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64456250     iterations=     7 aa     -1.17054         2.24080        0.380425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76308539     iterations=    15 aa      1.02831         1.19687        -2.03872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94894272     iterations=    14 aa    -0.560339         1.40471        0.390294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32601073     iterations=     8 aa    -0.566032        -1.16417        -2.31576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95767878     iterations=    14 aa    -0.672126        -1.31944       -0.688097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97515148     iterations=    17 aa      1.88166        0.469070       -0.879529    
guidesymopt> BEST orientation guidesym value     -20.61849809     for aa     -1.144206482       -0.4622901843         2.063692323     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7274106     RMS=    0.5459731955E-02
guidesymcheck> mean and sd:         0.4228831532        0.3115881714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4066170272        0.2866492196 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47590 E=    -120.586226271762     steps=   82 RMS= 0.55576E-02 Markov E=    -120.727410599440     t=     2876.4
guidesymopt> initial guidesym value for identity orientation=    -19.58936189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76963660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88866872     iterations=     7 aa      1.93477         1.17751        -1.97285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07146412     iterations=    10 aa    -0.838183E-01    -1.37271         1.08912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97089930     iterations=    11 aa      2.18001        0.238078        -1.95430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73184895     iterations=    12 aa     -1.29037         1.53142        -1.32833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88866872     iterations=    13 aa     0.245132         1.76285       -0.854433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81858849     iterations=     9 aa      2.62824        0.418620       -0.208280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73964238     iterations=     9 aa      1.38860        -2.27624        0.603039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97089930     iterations=    10 aa      1.22414         1.30559        -1.05092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81001768     iterations=     5 aa     0.323727       -0.168142        -2.21571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18151942     iterations=    10 aa     -2.35233        0.379117        -1.07294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35218796     iterations=    13 aa    -0.208800         2.28435       -0.815216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73964238     iterations=     8 aa     -2.39865        -1.18251       -0.618994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63801358     iterations=     9 aa      1.13887         2.27225       -0.611231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63197206     iterations=    11 aa    -0.526190         1.34515       -0.684826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55259857     iterations=    11 aa    -0.632007        -1.45007         1.33427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72963974     iterations=    10 aa    -0.614321         1.46460        -1.03571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72963974     iterations=    10 aa      1.51477       -0.649369        0.180637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67233497     iterations=     8 aa     -2.11288       -0.646889        0.932810E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76963660     iterations=    14 aa      1.49251        -1.48795       -0.453265E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67319612     iterations=     8 aa     -2.71495        0.291892        0.280286    
guidesymopt> BEST orientation guidesym value     -20.76963660     for aa    -0.2381697323         1.069000944        -1.095855013     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5862263     RMS=    0.5557610400E-02
guidesymcheck> mean and sd:         0.4179370909        0.3555886103 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3985096999        0.3199023495 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47591 E=    -120.586584385582     steps=   72 RMS= 0.59976E-02 Markov E=    -120.586226271762     t=     2876.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47592 E=    -120.632292172819     steps=  114 RMS= 0.67282E-02 Markov E=    -120.586584385582     t=     2876.6
guidesymopt> initial guidesym value for identity orientation=    -19.60960982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95763370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19393536     iterations=     8 aa     0.432695        0.836102        0.538927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02830855     iterations=    13 aa     -1.31532        -1.08968         1.15507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34089626     iterations=     8 aa      1.01158        0.900922         2.60335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54984005     iterations=     8 aa    -0.662617       -0.522456       -0.541007    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95763370     iterations=    12 aa     -1.80246        -2.03881        -1.53367    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95763370     iterations=    10 aa     -1.11079       -0.894021         2.50086    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95763370     iterations=    17 aa     -1.15931       -0.252860         1.72068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89325023     iterations=     8 aa    -0.579051       -0.438268E-01     2.56225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79590770     iterations=    14 aa     0.652021         1.16559         1.32319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05634588     iterations=     7 aa     -1.89817       -0.768993        -1.85790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96446376     iterations=     9 aa      1.46181        -2.58225        0.108253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27725670     iterations=    23 aa     0.301736         1.17474        0.424380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89972827     iterations=     9 aa     0.551821         2.50782        -1.84170    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95763370     iterations=    19 aa      1.20814        -1.75001       -0.266773    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95763370     iterations=    13 aa    -0.432890        0.959918       -0.736104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02830855     iterations=     9 aa    -0.711660         1.74214        -1.67979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27725670     iterations=    15 aa     0.276981         1.18285        0.461770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78357097     iterations=     8 aa    -0.634429E-01   -0.128147        0.335981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77506160     iterations=    14 aa     0.257280        0.398722        0.902226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96446376     iterations=     7 aa     0.246893        0.826953E-01    -2.71598    
guidesymopt> BEST orientation guidesym value     -20.95763370     for aa     -1.802459728        -2.038807596        -1.533669397     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6322922     RMS=    0.6728246309E-02
guidesymcheck> mean and sd:         0.3813054055        0.3161379375 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4006174234        0.3487558571 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47593 E=    -119.823946063383     steps=  122 RMS= 0.74151E-02 Markov E=    -120.632292172819     t=     2876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47594 E=    -119.967012883937     steps=  100 RMS= 0.78921E-02 Markov E=    -120.632292172819     t=     2876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47595 E=    -120.436758366005     steps=   81 RMS= 0.71529E-02 Markov E=    -120.632292172819     t=     2876.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47596 E=    -120.376618391812     steps=   71 RMS= 0.71803E-02 Markov E=    -120.632292172819     t=     2876.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47597 E=    -119.294712401363     steps=  158 RMS= 0.55313E-02 Markov E=    -120.632292172819     t=     2876.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47598 E=    -119.656172438374     steps=  107 RMS= 0.79227E-02 Markov E=    -120.632292172819     t=     2877.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47599 E=    -119.901906203540     steps=   75 RMS= 0.73382E-02 Markov E=    -120.632292172819     t=     2877.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47600 E=    -119.446750448130     steps=   68 RMS= 0.63089E-02 Markov E=    -120.632292172819     t=     2877.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47601 E=    -120.465764586438     steps=  120 RMS= 0.75881E-02 Markov E=    -120.632292172819     t=     2877.1
guidesymopt> initial guidesym value for identity orientation=    -19.63980075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03472892    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79333699     iterations=    17 aa      2.23029        0.905160         1.27469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99068265     iterations=     8 aa    -0.335701        -1.37338       -0.386585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91008701     iterations=    14 aa    -0.579994         1.21373        0.988888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17919854     iterations=    12 aa     -2.45017        0.465711        -1.22613    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02471338     iterations=    16 aa     0.729871         1.75918        0.408501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85862167     iterations=     8 aa     0.997025         2.46949       -0.701149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15864377     iterations=    11 aa     -2.33146        0.425979        -1.44654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99068265     iterations=    19 aa    -0.932121E-01     1.73706        0.884957E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79333699     iterations=     9 aa      1.20099        -1.71974       -0.243912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17919854     iterations=    10 aa     -1.78261         2.57890        -1.54704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17919854     iterations=     9 aa     -2.36665         1.33925        -1.44439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99068265     iterations=    13 aa      1.34437       -0.898861         1.59852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01655455     iterations=    11 aa      2.76349        0.994325        0.287400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98138908     iterations=    12 aa      1.82417       -0.708101         1.60769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47748336     iterations=     8 aa     -1.00846         2.28143         1.02586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85862167     iterations=     9 aa     0.801108        0.992609E-01     2.22984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80569001     iterations=     7 aa      2.48797        -1.51014       -0.558717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99068265     iterations=     9 aa     0.628915        -1.30156        0.754749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01664347     iterations=    13 aa     0.180907         1.81457       -0.779626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98946272     iterations=    18 aa     0.215870        0.120580        -1.98270    
guidesymopt> BEST orientation guidesym value     -20.79333699     for aa      2.230288649        0.9051601264         1.274691301     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4657646     RMS=    0.7588104499E-02
guidesymcheck> mean and sd:         0.4178026412        0.3286981022 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210949575        0.3537987014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4927992120        2.3559180411       -2.9440461209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47602 E=    -119.145124853128     steps=  141 RMS= 0.67901E-02 Markov E=    -120.465764586438     t=     2877.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47603 E=    -120.154520961468     steps=   77 RMS= 0.58882E-02 Markov E=    -120.465764586438     t=     2877.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47604 E=    -119.940451136851     steps=   78 RMS= 0.60840E-02 Markov E=    -120.465764586438     t=     2877.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47605 E=    -119.073762243808     steps=   81 RMS= 0.71201E-02 Markov E=    -120.465764586438     t=     2877.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47606 E=    -120.193961814768     steps=   95 RMS= 0.51636E-02 Markov E=    -120.465764586438     t=     2877.4
guidesymopt> initial guidesym value for identity orientation=    -19.72099043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40415452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23545749     iterations=    14 aa      1.81437        -2.06565         1.34887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92605333     iterations=    10 aa      2.59887        -1.27407        0.951538    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43336268     iterations=    23 aa    -0.356517        0.723861       -0.910372    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47902432     iterations=     8 aa      1.08048        0.384415         1.97469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04126179     iterations=    15 aa      1.30755        0.816436         1.84316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42169532     iterations=    11 aa     -1.60623        -2.14234        -1.47867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76810002     iterations=    18 aa      1.92706        -2.29842       -0.698723    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73380580     iterations=    21 aa      2.02038        -2.23213        -1.41836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47902432     iterations=    18 aa     -1.10972         1.91551       -0.339418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80067314     iterations=    10 aa    -0.270678E-01   -0.709137E-01     1.14377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47902432     iterations=    10 aa      1.04487        0.428095E-01     1.43749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80067314     iterations=    13 aa    -0.157724         3.09664        0.929987E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87327972     iterations=     9 aa      1.19210        -1.15041       -0.433342E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73380580     iterations=    15 aa     0.876958         2.07584        0.236594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47902432     iterations=     9 aa     0.987671       -0.160146         1.07085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77317484     iterations=    11 aa     0.624237         1.17980         1.43920    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73380580     iterations=    10 aa    -0.674479       -0.604513       -0.411448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23545749     iterations=    16 aa     -1.88764        -1.20465       -0.264782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97554146     iterations=     6 aa     0.607961        -1.63321        -1.04824    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73380580     iterations=    11 aa    -0.871662       -0.362926        -1.03508    
guidesymopt> BEST orientation guidesym value     -20.73380580     for aa    -0.6744785029       -0.6045134895       -0.4114484552     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1939618     RMS=    0.5163563361E-02
guidesymcheck> mean and sd:         0.4484696675        0.3587360296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6852118074        1.6852118074       -3.5126803435
guidesymcheck> mean and sd:         0.4534239250        0.3507108343 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47607 E=    -120.067339667238     steps=  146 RMS= 0.71553E-02 Markov E=    -120.193961814768     t=     2877.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47608 E=    -119.701681204749     steps=   66 RMS= 0.74211E-02 Markov E=    -120.193961814768     t=     2877.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47609 E=    -120.886109143541     steps=  209 RMS= 0.74580E-02 Markov E=    -120.193961814768     t=     2877.7
guidesymopt> initial guidesym value for identity orientation=    -19.63689766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12333532    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41782731     iterations=     7 aa      1.05477       -0.152310         1.17326    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41782731     iterations=    10 aa     -1.63676         1.38583        0.991458E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16226905     iterations=    16 aa      2.45692        0.218203        0.832945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06978013     iterations=    11 aa     0.471506         1.29352        -2.05683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01568947     iterations=    10 aa    -0.226253         1.51122         2.22864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72622853     iterations=     9 aa      1.52191        0.197260         2.02468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77015049     iterations=     8 aa      2.49509       -0.518405       -0.455564E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41782731     iterations=     9 aa      1.07881       -0.800297E-01     1.29802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83644167     iterations=    10 aa     0.150065        0.512848        -1.10018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76111143     iterations=    14 aa    -0.367614        -1.96111         2.56062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74921414     iterations=    17 aa      1.47340        0.782622        0.413013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16226905     iterations=    14 aa     0.814281        0.935415        -2.77766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26823256     iterations=     5 aa     0.961499         1.89272        0.590949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84668476     iterations=     9 aa    -0.781250E-01   -0.573862        -1.37789    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12333532     iterations=    12 aa     -1.95571       -0.966350       -0.288302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88511767     iterations=     8 aa    -0.703532E-01    0.203385        -1.79134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93705321     iterations=    14 aa      1.39317        -1.50775       -0.611046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01568947     iterations=    12 aa     0.888905        -1.31140        -2.35399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91451929     iterations=    11 aa     -1.29144        -1.51085       -0.409996    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41782731     iterations=    14 aa     0.443302       -0.914000       -0.606693    
guidesymopt> BEST orientation guidesym value     -20.41782731     for aa      1.078814130       -0.8002970819E-01     1.298022854     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8861091     RMS=    0.7458031937E-02
guidesymcheck> mean and sd:         0.4561683596        0.3441770416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.4918372770        1.4918372770       -3.5309754395
guidesymcheck> mean and sd:         0.4753216656        0.3681989848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9130781097        2.7665474595       -3.7851186372
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47610 E=    -121.059234185781     steps=  106 RMS= 0.70865E-02 Markov E=    -120.886109143541     t=     2877.8
guidesymopt> initial guidesym value for identity orientation=    -19.57748511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59931174    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59931174     iterations=    19 aa     0.904882         2.30953        -1.19191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85592752     iterations=    20 aa     0.753979         2.90461       -0.342301E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05027118     iterations=    14 aa      2.40978        0.549053         1.00605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80666661     iterations=     7 aa    -0.953408         1.21761        0.912233    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59931174     iterations=    13 aa     -1.62971         1.43487        0.904616E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70007827     iterations=    12 aa      1.27344        -2.72499        0.569326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70007827     iterations=    10 aa     -1.08855        -2.57687        0.269693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83588629     iterations=     7 aa     -1.41895       -0.641012        -1.51399    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59931174     iterations=    15 aa     -2.30973        0.506862E-01    0.857018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80666661     iterations=     7 aa    -0.487973         1.40730        0.383622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60455849     iterations=     8 aa     0.419886        -1.96270         2.04590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03488139     iterations=    11 aa     0.657458        0.784517        0.178249E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65374171     iterations=     7 aa     0.574276         1.87220       -0.730305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87359357     iterations=     7 aa     -1.17189         2.45470         1.59937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06996414     iterations=    18 aa     -2.87975        -1.10726        -1.55103    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59931174     iterations=    12 aa     -2.35639       -0.404595         1.04205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70007827     iterations=     9 aa     0.382913        0.914495E-01   -0.820675    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59931174     iterations=    10 aa     0.148503        -1.02269        -1.14622    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59931174     iterations=    12 aa    -0.991914E-01     2.28953       -0.803902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85592752     iterations=     8 aa     -2.19694         2.11305        0.170001    
guidesymopt> BEST orientation guidesym value     -20.59931174     for aa     -1.629707800         1.434871300        0.9046157263E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0592342     RMS=    0.7086511998E-02
guidesymcheck> mean and sd:         0.3833494232        0.2597120361 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3946430975        0.2752740355 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.2213530333        1.2458558784       -3.8984130370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47611 E=    -120.228593879613     steps=  128 RMS= 0.73685E-02 Markov E=    -121.059234185781     t=     2877.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47612 E=    -120.411213146224     steps=   58 RMS= 0.67996E-02 Markov E=    -121.059234185781     t=     2877.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47613 E=    -120.808870911296     steps=  101 RMS= 0.65972E-02 Markov E=    -121.059234185781     t=     2878.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47614 E=    -121.058415959970     steps=   51 RMS= 0.72524E-02 Markov E=    -121.059234185781     t=     2878.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47615 E=    -119.914238697270     steps=  131 RMS= 0.64782E-02 Markov E=    -121.058415959970     t=     2878.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47616 E=    -117.429338939391     steps=   96 RMS= 0.70619E-02 Markov E=    -121.058415959970     t=     2878.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47617 E=    -120.337295804019     steps=   71 RMS= 0.59298E-02 Markov E=    -121.058415959970     t=     2878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47618 E=    -118.546879039835     steps=  103 RMS= 0.68660E-02 Markov E=    -121.058415959970     t=     2878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47619 E=    -119.585968017088     steps=  105 RMS= 0.58449E-02 Markov E=    -121.058415959970     t=     2878.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47620 E=    -120.252492738169     steps=   88 RMS= 0.76657E-02 Markov E=    -121.058415959970     t=     2878.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47621 E=    -121.059197277478     steps=   55 RMS= 0.61353E-02 Markov E=    -121.058415959970     t=     2878.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47622 E=    -119.575042022776     steps=  107 RMS= 0.66036E-02 Markov E=    -121.059197277478     t=     2878.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47623 E=    -119.615167439495     steps=  107 RMS= 0.74399E-02 Markov E=    -121.059197277478     t=     2878.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47624 E=    -118.499651801407     steps=  102 RMS= 0.49559E-02 Markov E=    -121.059197277478     t=     2878.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47625 E=    -121.118608129806     steps=   92 RMS= 0.67097E-02 Markov E=    -121.059197277478     t=     2878.6
guidesymopt> initial guidesym value for identity orientation=    -19.51778380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12556570    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31128273     iterations=     8 aa     0.970833       -0.258725         1.05042    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41813684     iterations=    12 aa      2.28743        0.424776       -0.684072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75590630     iterations=     8 aa      1.52999         1.76161        -1.10840    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77139398     iterations=    10 aa     -1.71106        -2.08921       -0.638832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61808416     iterations=    16 aa      1.76539        -1.14374         1.82779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58116839     iterations=    16 aa     0.128912       -0.662772E-02     2.32506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23207528     iterations=    11 aa     -2.35850        0.429026        -1.13178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.51002703     iterations=    10 aa    -0.797004        0.286316         2.84532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65447438     iterations=    19 aa    -0.101808        -1.86765       -0.583116    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41813684     iterations=     7 aa    -0.380701       -0.841432        0.588531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31128273     iterations=     9 aa     -2.21714        0.497648        0.673787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31128273     iterations=    10 aa     -2.05992        -1.88485         1.44365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58116839     iterations=     8 aa     -2.57802        -1.83470        0.155777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82029793     iterations=    18 aa     0.430226        -1.39761        0.737538    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77139398     iterations=    11 aa      1.82308        -1.86990        0.425412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00553141     iterations=    10 aa    -0.406515        0.948353       -0.704173    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.41813684     iterations=    11 aa    -0.408316       -0.825009        0.524158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53037852     iterations=    11 aa     0.541540       -0.949594E-01    -2.18882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82029793     iterations=     9 aa     -2.11639        0.698595         1.89000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23207528     iterations=     8 aa     -2.21323       -0.395353       -0.777285    
guidesymopt> BEST orientation guidesym value     -20.41813684     for aa    -0.4083159868       -0.8250091473        0.5241576425     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1186081     RMS=    0.6709726681E-02
guidesymcheck> mean and sd:         0.4399039718        0.3266354749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6435747886        1.6435747886       -2.7072946917
guidesymcheck> mean and sd:         0.4455818177        0.3375276636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7486328849        2.4503971134       -2.8833478641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47626 E=    -119.936160465729     steps=  134 RMS= 0.74544E-02 Markov E=    -121.118608129806     t=     2878.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47627 E=    -120.839603049363     steps=  167 RMS= 0.50651E-02 Markov E=    -121.118608129806     t=     2878.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47628 E=    -119.587348487775     steps=  100 RMS= 0.58131E-02 Markov E=    -121.118608129806     t=     2878.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47629 E=    -121.118724769208     steps=   86 RMS= 0.77263E-02 Markov E=    -121.118608129806     t=     2878.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47630 E=    -120.202062729137     steps=  120 RMS= 0.58583E-02 Markov E=    -121.118724769208     t=     2879.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47631 E=    -120.527225227271     steps=  130 RMS= 0.69723E-02 Markov E=    -121.118724769208     t=     2879.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47632 E=    -121.181239332044     steps=  134 RMS= 0.68863E-02 Markov E=    -121.118724769208     t=     2879.1
guidesymopt> initial guidesym value for identity orientation=    -19.72976044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83379937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82698562     iterations=    10 aa    -0.505089        -1.14990         1.42258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78383477     iterations=     7 aa     0.318115        0.283387       -0.448269E-03
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.85914257     iterations=    18 aa      1.20055        0.142074       -0.221146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82698562     iterations=    10 aa     -1.13845       -0.128019       -0.421912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83535995     iterations=    12 aa    -0.657379         2.71557        -1.50679    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.90458680     iterations=     7 aa    -0.257694        0.532075        0.437763    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32141108     iterations=     7 aa     -2.27560        0.839418        -1.15025    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38917483     iterations=    14 aa      2.30513         1.20142         1.30617    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76585835     iterations=    12 aa      2.40531       -0.588297        -1.06386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78383477     iterations=     6 aa    -0.976097E-01    0.502073         2.03312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17951558     iterations=    11 aa     -2.07721        0.732262        -2.50943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38917483     iterations=     5 aa     -1.13107       -0.505087         2.26855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74550074     iterations=    10 aa    -0.510056       -0.919904       -0.469512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83379937     iterations=    12 aa     0.137547E-01   -0.158671       -0.166353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32141108     iterations=    13 aa     0.692054        -2.36062         1.20397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90767185     iterations=    13 aa     0.591512       -0.869367        0.590268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78383477     iterations=    11 aa    -0.840579        -2.62763        0.303327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81625577     iterations=    19 aa      3.07892        0.519589        0.592974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83379937     iterations=    13 aa     -2.47378        -2.05069        0.221972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38917483     iterations=     8 aa     0.270314        -2.25419       -0.680584    
guidesymopt> BEST orientation guidesym value     -20.76585835     for aa      2.405310769       -0.5882969924        -1.063861909     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1812393     RMS=    0.6886270610E-02
guidesymcheck> mean and sd:         0.3977958398        0.3315603875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7624123062        1.7624123062       -2.9489537896
guidesymcheck> mean and sd:         0.3960903574        0.3088844080 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47633 E=    -119.605894265968     steps=  140 RMS= 0.79451E-02 Markov E=    -121.181239332044     t=     2879.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47634 E=    -120.204944130368     steps=  124 RMS= 0.58392E-02 Markov E=    -121.181239332044     t=     2879.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47635 E=    -119.959267404346     steps=  129 RMS= 0.71311E-02 Markov E=    -121.181239332044     t=     2879.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47636 E=    -119.683281295419     steps=  153 RMS= 0.71043E-02 Markov E=    -121.181239332044     t=     2879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47637 E=    -120.814416448481     steps=   87 RMS= 0.46511E-02 Markov E=    -121.181239332044     t=     2879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47638 E=    -120.761242536044     steps=   76 RMS= 0.67456E-02 Markov E=    -121.181239332044     t=     2879.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47639 E=    -119.905086224360     steps=  119 RMS= 0.68730E-02 Markov E=    -121.181239332044     t=     2879.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47640 E=    -120.179811694566     steps=  118 RMS= 0.43699E-02 Markov E=    -121.181239332044     t=     2879.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47641 E=    -121.043539739442     steps=   63 RMS= 0.74848E-02 Markov E=    -121.181239332044     t=     2879.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47642 E=    -120.656250671721     steps=  101 RMS= 0.60544E-02 Markov E=    -121.181239332044     t=     2879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47643 E=    -120.450286276264     steps=   71 RMS= 0.70647E-02 Markov E=    -121.181239332044     t=     2879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47644 E=    -119.329425441887     steps=  147 RMS= 0.75980E-02 Markov E=    -121.181239332044     t=     2879.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47645 E=    -120.312120150885     steps=  136 RMS= 0.58191E-02 Markov E=    -121.181239332044     t=     2880.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47646 E=    -119.680231154039     steps=  124 RMS= 0.76702E-02 Markov E=    -121.181239332044     t=     2880.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47647 E=    -121.180809798176     steps=   67 RMS= 0.71455E-02 Markov E=    -121.181239332044     t=     2880.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47648 E=    -121.042566211551     steps=  105 RMS= 0.58833E-02 Markov E=    -121.180809798176     t=     2880.2
guidesymopt> initial guidesym value for identity orientation=    -19.71136323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85078922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40535728     iterations=    11 aa      1.14711        0.499236         2.25845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88337816     iterations=    11 aa     -2.01417        0.353573        -1.31323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85078922     iterations=     9 aa     -1.08356        0.521565        -2.29807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84083844     iterations=     6 aa    -0.904407         2.50849       -0.531056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71164296     iterations=     8 aa      1.58813         1.57094        -1.89038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75270733     iterations=    15 aa      1.73447        -1.95504        0.323334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40535728     iterations=     7 aa     -1.70402         1.35846        0.193788    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85078922     iterations=    11 aa     -1.06350        0.164124        -1.77734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92935231     iterations=    29 aa     0.457584E-01    0.757695        -1.86053    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85078922     iterations=    14 aa      2.39352       -0.201164       -0.937692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76177393     iterations=    15 aa      2.60360       -0.962300        0.741736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33114207     iterations=     8 aa      2.38345        0.420451         1.07673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.49161376     iterations=     9 aa      1.35962         1.06941        -2.15194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14354624     iterations=     8 aa     -2.16805         1.36556        -1.36126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79487135     iterations=     6 aa     0.828256        -2.04627        -1.48267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14354624     iterations=    14 aa     0.170255         1.05961         1.19097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14679537     iterations=     8 aa    -0.587358        -1.33349       -0.325286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33114207     iterations=     7 aa      1.57826        -1.50259        0.926841E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79487135     iterations=    10 aa     -1.22128       -0.419313        0.622266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40535728     iterations=    20 aa     -1.85599        -2.24400         1.51487    
guidesymopt> BEST orientation guidesym value     -20.85078922     for aa      2.393518592       -0.2011636033       -0.9376921286     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0425662     RMS=    0.5883259808E-02
guidesymcheck> mean and sd:         0.3766036570        0.2987124840 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6207920481        1.6207920481       -2.7466022293
guidesymcheck> mean and sd:         0.3866798808        0.2968004930 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47649 E=    -120.646294513913     steps=  100 RMS= 0.53962E-02 Markov E=    -121.042566211551     t=     2880.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47650 E=    -119.283298117788     steps=  154 RMS= 0.70963E-02 Markov E=    -121.042566211551     t=     2880.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47651 E=    -119.943988050874     steps=  122 RMS= 0.75625E-02 Markov E=    -121.042566211551     t=     2880.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47652 E=    -120.702927006279     steps=   97 RMS= 0.69230E-02 Markov E=    -121.042566211551     t=     2880.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47653 E=    -120.471210131425     steps=   71 RMS= 0.62132E-02 Markov E=    -121.042566211551     t=     2880.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47654 E=    -120.976988242778     steps=   87 RMS= 0.61917E-02 Markov E=    -121.042566211551     t=     2880.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47655 E=    -120.961500582749     steps=   72 RMS= 0.58602E-02 Markov E=    -121.042566211551     t=     2880.6
guidesymopt> initial guidesym value for identity orientation=    -19.79232954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87948859    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94864836     iterations=    13 aa    -0.880008       -0.377404       -0.797030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36714659     iterations=    11 aa      1.00406        0.189565        -1.02240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90699567     iterations=    24 aa     -2.42199        -1.85621       -0.633314    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86536760     iterations=     8 aa    -0.444075       -0.550244         2.52491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37858690     iterations=    12 aa     -1.09916       -0.682132E-01     1.60139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50832061     iterations=    13 aa     0.586473         2.33335        -1.03146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98282353     iterations=    11 aa    -0.928804         1.97349        0.197545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96389214     iterations=    11 aa      1.27346        0.993611         1.20570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50832061     iterations=    15 aa     0.678721E-02     2.30726       -0.797893    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94864836     iterations=     6 aa      2.39986       -0.219255       -0.966922    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94864836     iterations=     6 aa     -1.05510        0.897139        -2.75952    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94864836     iterations=    10 aa     0.859640       -0.997669         2.60482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93182626     iterations=     7 aa     -1.11946        -2.85264        0.921634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50832061     iterations=    18 aa     0.964276       -0.282810         1.02678    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94864836     iterations=    12 aa     0.383783        -1.05701         1.98038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87948859     iterations=    15 aa    -0.216706       -0.832013E-01    -2.76981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37858690     iterations=    10 aa      2.20513       -0.461957        0.683831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04041446     iterations=     8 aa      2.63758       -0.106445         1.02742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77321387     iterations=    12 aa     -1.22222       -0.828502         1.60748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96389214     iterations=    13 aa     -1.05019         1.49307        -1.27683    
guidesymopt> BEST orientation guidesym value     -20.94864836     for aa     0.8596401464       -0.9976692155         2.604823347     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9615006     RMS=    0.5860158989E-02
guidesymcheck> mean and sd:         0.3809685681        0.3248278791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4630418031        1.4630418031       -3.3732673380
guidesymcheck> mean and sd:         0.3726944180        0.3327266169 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.4872789528        2.1911642557       -3.7953634882
      35        1.6218734903        2.4889196471       -2.9762827710
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47656 E=     -120.3574735328 steps=   58 RMS= 0.70796E-02                               t=     2880.7
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47657 E=     -120.7476143138 steps=  118 RMS= 0.68228E-02                               t=     2880.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47658 E=    -120.137006057231     steps=  103 RMS= 0.61120E-02 Markov E=    -120.961500582749     t=     2880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47659 E=    -120.063299611593     steps=   85 RMS= 0.75220E-02 Markov E=    -120.961500582749     t=     2880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47660 E=    -120.808892572362     steps=   86 RMS= 0.74736E-02 Markov E=    -120.961500582749     t=     2880.9
guidesymopt> initial guidesym value for identity orientation=    -19.86868277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99836481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42316415     iterations=    11 aa      1.22193         1.14809       -0.939607    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80930600     iterations=    11 aa     -2.03379        0.858131        0.563545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65395361     iterations=    11 aa     -1.93292        -1.08505       -0.262339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92880175     iterations=    14 aa     -1.35997        -1.06833        -2.15801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65395361     iterations=     7 aa     -2.24306         1.28490        -1.24923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99836481     iterations=     8 aa    -0.565130E-01    0.130376        -1.87962    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80930600     iterations=    10 aa     0.219342       -0.999615       -0.846558    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00867445     iterations=    10 aa      2.28896        0.225021       -0.780958    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00867445     iterations=    12 aa      2.14579        -1.64645        -1.39700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92980912     iterations=     8 aa     0.538777E-01    0.617572        -2.42399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80930600     iterations=    18 aa     0.456554E-01    -1.05352        -1.15979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65395361     iterations=    12 aa     0.667499        -2.39350         1.11864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24821211     iterations=    13 aa      1.20885        -1.55583        0.164080E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42316415     iterations=    14 aa      1.87385       -0.775533         2.03885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98147387     iterations=     9 aa     -2.74128        -1.10633       -0.958438E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91551185     iterations=     7 aa     0.740165E-01   -0.172845        0.826170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00758648     iterations=    13 aa    -0.467744         1.16130         1.50600    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00867445     iterations=     9 aa    -0.553456E-01     2.32455        0.852941    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00867445     iterations=    20 aa      2.30070        -1.14686        -1.27646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65395361     iterations=     7 aa     0.707258        -2.39082         1.13133    
guidesymopt> BEST orientation guidesym value     -21.00867445     for aa    -0.5534560029E-01     2.324551939        0.8529405060     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8088926     RMS=    0.7473646938E-02
guidesymcheck> mean and sd:         0.3757945073        0.3074692067 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4090169105        1.4090169105       -2.9058653882
guidesymcheck> mean and sd:         0.3586897409        0.2671347902 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47661 E=    -119.176099912916     steps=  103 RMS= 0.57497E-02 Markov E=    -120.808892572362     t=     2881.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47662 E=    -119.799417213308     steps=  151 RMS= 0.67930E-02 Markov E=    -120.808892572362     t=     2881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47663 E=    -120.237691387239     steps=   92 RMS= 0.48881E-02 Markov E=    -120.808892572362     t=     2881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47664 E=    -120.438504709990     steps=   67 RMS= 0.71340E-02 Markov E=    -120.808892572362     t=     2881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47665 E=    -120.546646715808     steps=   95 RMS= 0.73517E-02 Markov E=    -120.808892572362     t=     2881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47666 E=    -120.547970431543     steps=  100 RMS= 0.72686E-02 Markov E=    -120.808892572362     t=     2881.3
guidesymopt> initial guidesym value for identity orientation=    -19.82969771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38080353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72267457     iterations=    14 aa     -1.53896        -2.64931         1.53398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18744369     iterations=    15 aa      1.52123        -2.07291        0.259661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90510570     iterations=    11 aa     -3.19023       -0.111042        0.335726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72267457     iterations=     9 aa      1.12692        0.226804         1.87992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04719313     iterations=    14 aa      1.87540        -2.09048        0.347879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88773766     iterations=    10 aa      1.89138       -0.776883       -0.952409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25431254     iterations=    13 aa     -1.31561       -0.932811        -1.16932    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83129637     iterations=    15 aa      1.52322         1.54181        0.730164E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48269117     iterations=    16 aa      1.07792       -0.139335        -1.57147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05455791     iterations=     8 aa     0.871892        0.606233        -2.43967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34797306     iterations=     9 aa     -1.05400        0.160610         1.21888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48269117     iterations=    27 aa     -1.53553        -1.54210        0.631716E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83129637     iterations=    12 aa      1.84967         1.14115       -0.200778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90510570     iterations=    15 aa     0.755328         2.82194        0.608766E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07439244     iterations=    11 aa    -0.178224E-01   -0.724425        -1.97841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88773766     iterations=    14 aa      1.53131         1.19741        0.436305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88773766     iterations=    15 aa      1.83428       -0.992839        -1.08193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18744369     iterations=    10 aa     -1.47344        -2.25384       -0.629555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72267457     iterations=     9 aa     -1.14524         1.85615       -0.207274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38080353     iterations=     6 aa      2.20007        0.129551         1.05999    
guidesymopt> BEST orientation guidesym value     -20.83129637     for aa      1.849672510         1.141145023       -0.2007784221     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5479704     RMS=    0.7268561500E-02
guidesymcheck> mean and sd:         0.4127433353        0.3151359985 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4260718319        0.3260834247 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47667 E=    -120.721597206773     steps=  123 RMS= 0.75304E-02 Markov E=    -120.547970431543     t=     2881.4
guidesymopt> initial guidesym value for identity orientation=    -20.10883225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23922891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65738460     iterations=    17 aa      1.14212        0.827534         2.64615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74585010     iterations=    11 aa      2.18957        0.626769       -0.539963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21884261     iterations=    12 aa      1.86144         1.51061         1.13645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34498380     iterations=    12 aa     0.527289        0.949962        -1.59039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74254696     iterations=    16 aa      2.35933        0.282007         1.01740    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74585010     iterations=    18 aa    -0.947255       -0.201157        -1.05214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06210153     iterations=    18 aa     -1.45000         2.89555       -0.513210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14109300     iterations=    14 aa     0.910706        -2.06930        -1.19199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21884261     iterations=     8 aa      1.42909        -1.66683       -0.577339    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74585010     iterations=    12 aa      2.14997        0.721474       -0.492762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17634863     iterations=    10 aa     0.810034         1.30969       -0.900337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65738460     iterations=    14 aa     -1.62778         1.43407        0.161461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65738460     iterations=    10 aa      1.16410        0.418032         2.17629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65738460     iterations=    14 aa     0.115548        -1.02625        -1.09105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57637830     iterations=    21 aa     0.117373         1.07481         1.26405    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74585010     iterations=    14 aa     -1.06239        0.463756        -2.17131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57637830     iterations=     8 aa     -2.26172         1.01820        -1.26130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65738460     iterations=     6 aa     -1.67586         1.38125        0.199114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30757041     iterations=    16 aa     0.549208        -1.38056        0.812818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65738460     iterations=    12 aa     0.671490       -0.709743        0.913485E-01
guidesymopt> BEST orientation guidesym value     -20.74585010     for aa      2.149972367        0.7214738761       -0.4927621357     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7215972     RMS=    0.7530402522E-02
guidesymcheck> mean and sd:         0.4643890797        0.3202548772 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4608315828        0.3185940846 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47668 E=    -120.558985156605     steps=   91 RMS= 0.74598E-02 Markov E=    -120.721597206773     t=     2881.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47669 E=    -120.300070250030     steps=   81 RMS= 0.75747E-02 Markov E=    -120.721597206773     t=     2881.5
guidesymopt> initial guidesym value for identity orientation=    -20.05542876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10849387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36963613     iterations=    14 aa     -1.67506         2.36234        -1.57543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71988846     iterations=    10 aa      1.40321         1.94650       -0.818637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07405283     iterations=    17 aa    -0.184277        0.500705        0.179631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85517697     iterations=     9 aa    -0.340794        0.423506        -1.11620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18515601     iterations=    12 aa    -0.300233         1.69082        0.489816    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52772810     iterations=     9 aa     -1.66901        -2.07165        -1.38962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04181090     iterations=    11 aa     -1.20644         1.28395       -0.654592E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61170160     iterations=    15 aa     -1.87062         1.14195        0.250000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18515601     iterations=    11 aa     0.609521         1.59048       -0.319081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52772810     iterations=    10 aa      1.37365        -1.68016       -0.650377E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61928733     iterations=    10 aa     0.642249         2.18966        0.557763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61170160     iterations=    12 aa      1.10271        0.327663         1.92275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21770779     iterations=    31 aa     0.906616        -2.01269        0.860654E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18515601     iterations=    13 aa    -0.627970         1.63786        0.769241    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61928733     iterations=     8 aa      1.66789         1.46881       -0.520254E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07064053     iterations=    10 aa    -0.773396        0.853525        -1.15493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21770779     iterations=    11 aa      2.34053       -0.622241         1.00561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81558135     iterations=     5 aa     -1.24282        -1.52989         1.40795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94766024     iterations=     7 aa     -1.23939         1.04898        -1.97779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18515601     iterations=    16 aa      1.54058         1.03096        -1.20834    
guidesymopt> BEST orientation guidesym value     -20.61928733     for aa     0.6422492196         2.189657331        0.5577628433     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3000703     RMS=    0.7574700018E-02
guidesymcheck> mean and sd:         0.4811079071        0.3153789000 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4753020167        0.3204554185 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47670 E=    -118.869270539509     steps=  169 RMS= 0.74621E-02 Markov E=    -120.300070250030     t=     2881.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47671 E=    -120.663146142816     steps=  111 RMS= 0.76491E-02 Markov E=    -120.300070250030     t=     2881.7
guidesymopt> initial guidesym value for identity orientation=    -20.29252829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69275095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04891268     iterations=     9 aa     -1.51722       -0.693114        -1.47870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65112462     iterations=    22 aa    -0.987989        -1.09668         2.84149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30214309     iterations=    16 aa      1.56874        -1.69778        0.360141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96897613     iterations=    13 aa     -2.50978        0.564251        0.255549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65112462     iterations=     7 aa     -1.09651       -0.544642         2.22130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07039862     iterations=    18 aa      1.88423       -0.577553E-01   -0.151141    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69275095     iterations=    10 aa     0.125921        -1.09524        -1.17426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92294427     iterations=    15 aa      1.01981        -1.14241        -1.11866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65112462     iterations=    14 aa     0.228986         1.10387        -1.83654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15639596     iterations=     7 aa    -0.539900       -0.614661E-01     2.17775    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53424879     iterations=    10 aa     0.139658        -1.03083         1.63867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65112462     iterations=    11 aa      1.63421        -1.44924        0.474660E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96897613     iterations=    11 aa     0.201328       -0.606428        -1.34858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04891268     iterations=     7 aa      1.50637        0.999640        -1.14888    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69275095     iterations=    10 aa      1.96151         1.89605        -1.54812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21393564     iterations=     8 aa     0.249721        -2.33363         1.19974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53424879     iterations=    11 aa      1.55693         1.59022       -0.219789E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02751725     iterations=     9 aa     0.656013        -1.44829        -2.29513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34401217     iterations=     8 aa     -2.17595       -0.554592       -0.623731    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69275095     iterations=    12 aa     0.450119E-01     2.25275       -0.902423    
guidesymopt> BEST orientation guidesym value     -20.69275095     for aa     0.8246440512         2.262213116        -1.225742693     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6631461     RMS=    0.7649087266E-02
guidesymcheck> mean and sd:         0.4355396049        0.3053035897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5268251904        1.5268251904       -3.5707677241
guidesymcheck> mean and sd:         0.4628141575        0.3396067439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47672 E=    -120.664887832934     steps=   55 RMS= 0.74635E-02 Markov E=    -120.663146142816     t=     2881.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47673 E=    -120.304731936086     steps=  132 RMS= 0.79013E-02 Markov E=    -120.664887832934     t=     2881.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47674 E=    -121.167604693447     steps=  108 RMS= 0.64647E-02 Markov E=    -120.664887832934     t=     2881.9
guidesymopt> initial guidesym value for identity orientation=    -20.32364230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93313676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05775480     iterations=    14 aa     -1.40963       -0.265963        -1.95664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30079360     iterations=     7 aa    -0.997873         2.30189         1.32822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33424853     iterations=    13 aa      2.55218         1.86717        0.397516E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96971519     iterations=    22 aa    -0.718321         2.37566       -0.797826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20779685     iterations=    14 aa    -0.104446         1.15566         1.05794    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93313676     iterations=    13 aa    -0.866841E-01    -2.36750       -0.824066    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93313676     iterations=     9 aa    -0.391247        0.841094       -0.584542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12634282     iterations=    12 aa     0.230088        0.770496       -0.726816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87430940     iterations=     7 aa      1.95643         1.67494        -1.00975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05775480     iterations=    10 aa    -0.264982        -1.14371        0.350644E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93313676     iterations=    18 aa    -0.259391        0.909811       -0.876263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34734156     iterations=    25 aa     -1.98605         1.89496        -1.33701    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33424853     iterations=    17 aa      3.09320        0.591971        0.498849E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05775480     iterations=     7 aa     0.547237        -1.13898         1.21717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13167635     iterations=     7 aa     -1.61166        0.193598         1.88630    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93313676     iterations=    23 aa    -0.702177        -2.37532        -1.04790    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93313676     iterations=    13 aa      1.96052        -1.10303        0.335215    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93313676     iterations=    12 aa      1.55643        -1.59483        0.252670E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93112706     iterations=     8 aa      1.52614        -1.32569        -1.16900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94921970     iterations=    15 aa      1.75462         1.72530        0.331832    
guidesymopt> BEST orientation guidesym value     -20.93313676     for aa    -0.2593906804        0.9098110685       -0.8762631021     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1676047     RMS=    0.6464712104E-02
guidesymcheck> mean and sd:         0.3680697443        0.2872511599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.3667460229        1.3667460229       -3.4873795553
guidesymcheck> mean and sd:         0.3826879665        0.3023087052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3667460229        1.9148605570       -3.0212286365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47675 E=    -120.692461007773     steps=   90 RMS= 0.66700E-02 Markov E=    -121.167604693447     t=     2882.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47676 E=    -121.168860575956     steps=   67 RMS= 0.73201E-02 Markov E=    -121.167604693447     t=     2882.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47677 E=    -120.995626411548     steps=   92 RMS= 0.72169E-02 Markov E=    -121.168860575956     t=     2882.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47678 E=    -121.025216641641     steps=   69 RMS= 0.70046E-02 Markov E=    -121.168860575956     t=     2882.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.22835217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27868654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99126188     iterations=    12 aa     0.320497         1.45126       -0.340572    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43638778     iterations=    22 aa      1.02158         1.01118         2.29712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37651844     iterations=    12 aa     0.448148        -2.36230         1.08736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37651844     iterations=     9 aa     -2.26941       -0.121020       -0.772251    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42408626     iterations=     7 aa    -0.701625        0.600828        0.163632    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42408626     iterations=    17 aa      2.39801        0.562816         1.04766    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16903454     iterations=    13 aa     -2.38067        0.516542        0.499995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19244426     iterations=    14 aa     0.596569        -1.35062         1.14872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96589589     iterations=     8 aa     -1.21799         1.45448        0.669519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13941308     iterations=     9 aa    -0.163502E-01    -2.24023         1.74013    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42408626     iterations=    15 aa    -0.808396        0.466725        0.505842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17348496     iterations=    14 aa     -1.91607        -1.76525        -1.04596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44727784     iterations=    11 aa      1.23918        0.123626E-01     1.24053    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.42408626     iterations=    26 aa     -1.04289       -0.975167E-01     1.63689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27868654     iterations=    10 aa    -0.892981E-01   -0.133676E-03    -3.12155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42755137     iterations=     6 aa    -0.364417       -0.866598        0.678273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44727784     iterations=    11 aa    -0.514886         2.02074       -0.791315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42755137     iterations=    29 aa    -0.475715         2.38674        0.988774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27868654     iterations=    16 aa    -0.669034E-01   -0.280514E-01    -2.33100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28840934     iterations=     8 aa      1.13821        -2.10590         1.35917    
guidesymopt> BEST orientation guidesym value     -21.42408626     for aa    -0.8083964835        0.4667251589        0.5058421631     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0252166     RMS=    0.7004626086E-02
guidesymcheck> mean and sd:         0.3329979771        0.2986576738 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3335818054        0.2968871095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.2519230597        1.2793443579       -3.5702151144
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47679 E=    -121.073417696356     steps=  122 RMS= 0.71578E-02 Markov E=    -121.025216641641     t=     2882.2
guidesymopt> initial guidesym value for identity orientation=    -20.28558714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43800209    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35219394     iterations=    18 aa     0.296329        -1.39739        0.815896    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57059788     iterations=    11 aa     -1.57388         2.50217        -1.53238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44307911     iterations=     9 aa      2.31667        0.230724       -0.733708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41446505     iterations=    24 aa      1.32092         2.13909        -1.31550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40149981     iterations=    17 aa     0.213510        -1.45618        -1.32154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34563301     iterations=    17 aa      1.16636        -2.96813       -0.137400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16571389     iterations=    10 aa     0.313349        -2.80237        0.238184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45503705     iterations=    13 aa     0.982914         1.14087         2.43785    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57059788     iterations=    13 aa      1.10545       -0.214956        -1.73798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10594646     iterations=    11 aa     0.845600       -0.516392         2.22801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08556262     iterations=    13 aa     0.265476         2.21660         1.21902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10594646     iterations=     6 aa    -0.929917         2.24040        0.531647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25708791     iterations=    17 aa      2.56116       -0.301352        0.184860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06428332     iterations=     7 aa     0.584342        0.495081         1.61015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25897104     iterations=     7 aa    -0.619858        0.861288        -2.39195    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43940063     iterations=    15 aa     0.136733        -2.32287       -0.769647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25708791     iterations=     9 aa    -0.591862       -0.709691E-01    0.936333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57059788     iterations=    14 aa     0.409632        0.907915        0.704193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25897104     iterations=     6 aa    -0.459279       -0.734193         1.26950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43800209     iterations=     7 aa     -1.09697         1.70792       -0.400801    
guidesymopt> BEST orientation guidesym value     -21.43940063     for aa     0.1367327782        -2.322870638       -0.7696474123     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0734177     RMS=    0.7157808293E-02
guidesymcheck> mean and sd:         0.3303997389        0.2900059355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3451738261        0.3183783948 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47680 E=    -120.117123733346     steps=   72 RMS= 0.48571E-02 Markov E=    -121.073417696356     t=     2882.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47681 E=    -119.460378461373     steps=   88 RMS= 0.64815E-02 Markov E=    -121.073417696356     t=     2882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47682 E=    -120.334115505888     steps=   89 RMS= 0.65243E-02 Markov E=    -121.073417696356     t=     2882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47683 E=    -120.312125933480     steps=   67 RMS= 0.69194E-02 Markov E=    -121.073417696356     t=     2882.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47684 E=    -119.201373208533     steps=  151 RMS= 0.75489E-02 Markov E=    -121.073417696356     t=     2882.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47685 E=    -119.470007847144     steps=   88 RMS= 0.74909E-02 Markov E=    -121.073417696356     t=     2882.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47686 E=    -119.847001502877     steps=   98 RMS= 0.65638E-02 Markov E=    -121.073417696356     t=     2882.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47687 E=    -120.547337832894     steps=   72 RMS= 0.78647E-02 Markov E=    -121.073417696356     t=     2882.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47688 E=    -121.038523766925     steps=   63 RMS= 0.57597E-02 Markov E=    -121.073417696356     t=     2882.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47689 E=    -120.863703074821     steps=   80 RMS= 0.77034E-02 Markov E=    -121.073417696356     t=     2882.8
guidesymopt> initial guidesym value for identity orientation=    -20.34297942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34979906    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38616337     iterations=    10 aa      1.03349        -1.43435       -0.235204    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63948121     iterations=    11 aa     -1.38189        -1.68019        0.188369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40928299     iterations=     8 aa    -0.556049         2.40986        -1.94094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43294499     iterations=     8 aa     0.463191       -0.651307       -0.309323    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16272233     iterations=    12 aa     0.461392         1.06757        -2.14126    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16272233     iterations=    11 aa      2.39607        0.370069        0.993406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30979559     iterations=    13 aa     -1.99986       -0.676133       -0.890350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56859224     iterations=    14 aa     -1.22054         2.69022         1.22537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68513599     iterations=    18 aa      1.01394        0.981102         2.33868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73055451     iterations=    11 aa    -0.154593        -1.11041        -1.48936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40928299     iterations=     8 aa    -0.885022        -1.79093         1.21155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26931000     iterations=    24 aa      2.45727        -1.77415        0.533325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32693587     iterations=     8 aa     0.146924        -1.47548        -1.47428    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16272233     iterations=     8 aa     0.302388        -2.28412       -0.684611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68513599     iterations=     8 aa     -2.13761        0.118605        0.610548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56859224     iterations=    11 aa    -0.810658        0.189779        -1.10053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03615209     iterations=    11 aa    -0.734192         2.27072        0.227290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08482113     iterations=    11 aa     0.450515         2.01308       -0.491186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28810905     iterations=    17 aa     -1.28619        -2.73565        0.478897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36275344     iterations=     7 aa     -1.16775       -0.709328        -1.31456    
guidesymopt> BEST orientation guidesym value     -21.16272233     for aa     0.4613919190         1.067569116        -2.141255533     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8637031     RMS=    0.7703395583E-02
guidesymcheck> mean and sd:         0.3986560505        0.3351505561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5827931451        1.5827931451       -3.5567367389
guidesymcheck> mean and sd:         0.3731951026        0.2849585057 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47690 E=    -118.964578489031     steps=  133 RMS= 0.66931E-02 Markov E=    -120.863703074821     t=     2882.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47691 E=    -119.709035321977     steps=  102 RMS= 0.75155E-02 Markov E=    -120.863703074821     t=     2883.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47692 E=    -120.605131692085     steps=   95 RMS= 0.60540E-02 Markov E=    -120.863703074821     t=     2883.0
guidesymopt> initial guidesym value for identity orientation=    -19.76088353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65363377    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59384709     iterations=     9 aa     -1.43693         1.44055        -1.65501    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65363377     iterations=    20 aa     0.111905         1.06083        -1.68793    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65363377     iterations=     9 aa    -0.396256E-01     1.02439        -1.42827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85487281     iterations=     9 aa     -1.59430        0.593425       -0.390017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52548993     iterations=    16 aa     -1.27461        -2.46931       -0.535192E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19309511     iterations=    22 aa      2.35856       -0.790907        -1.14328    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65363377     iterations=    18 aa    -0.974417        0.152481         1.10996    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65363377     iterations=     9 aa     0.279876         1.08422        -1.95115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90685007     iterations=     9 aa      1.21612        0.286325       -0.879931E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65363377     iterations=    15 aa     -1.04696       -0.133961         1.62353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84505955     iterations=    14 aa     0.136640        0.164608         2.91992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81637941     iterations=    10 aa     -2.46062         1.07341         1.36551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02124196     iterations=    24 aa      2.26155        -1.84198         1.51237    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65363377     iterations=     9 aa    -0.651089        0.666423       -0.752761E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79958976     iterations=    19 aa      1.10342         1.58316         2.32349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10990587     iterations=     9 aa    -0.913751         1.98478       -0.590539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10990587     iterations=    25 aa     -2.20151       -0.873557         1.11629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81637941     iterations=     9 aa     0.293288         2.17670        0.152060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80341936     iterations=    24 aa     0.846925E-01    -1.28211        0.845791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19309511     iterations=     9 aa    -0.835669E-01    -1.01852         1.28237    
guidesymopt> BEST orientation guidesym value     -20.65363377     for aa     0.2684972158E-01     1.042290309        -1.544949661     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6051317     RMS=    0.6054047813E-02
guidesymcheck> mean and sd:         0.4088819825        0.3074665844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6295291595        1.6295291595       -3.6816448758
guidesymcheck> mean and sd:         0.3953562321        0.2846507189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4520367490        1.6686081735       -3.8236491611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47693 E=    -120.667724630009     steps=  116 RMS= 0.72255E-02 Markov E=    -120.605131692085     t=     2883.1
guidesymopt> initial guidesym value for identity orientation=    -20.03503143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54550401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93951693     iterations=     9 aa    -0.559985         1.74439         2.58606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27782444     iterations=    16 aa      2.29405        -1.63345         1.49509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23252950     iterations=    16 aa      2.00157        0.291766E-01     1.23722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40541283     iterations=    16 aa      2.18635        0.531001       -0.669583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27782444     iterations=    12 aa     -2.01711       -0.917426       -0.538973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27782444     iterations=    24 aa    -0.985323E-02     1.05052         1.23976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10803441     iterations=     7 aa     0.183503       -0.947144        0.862751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84940504     iterations=     9 aa     0.659625E-01    -1.38099       -0.436358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12044129     iterations=    14 aa     0.387699         1.71414        -2.45426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11086008     iterations=     8 aa      2.09184        -2.27673       -0.177441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40541283     iterations=     8 aa     -1.14558        0.594294        -2.35900    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54550401     iterations=    12 aa      2.16865       -0.773430        0.484556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40541283     iterations=     7 aa      1.63507         1.42868       -0.134610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27782444     iterations=    13 aa     0.746347        -2.27346         1.06048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11086008     iterations=     8 aa    -0.787204E-01    0.167729        -3.00081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83336583     iterations=    27 aa     -1.64395        0.349623         1.88321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37504993     iterations=    11 aa    -0.679441       -0.677102        0.673734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11086008     iterations=    10 aa    -0.882237E-01   -0.912780E-01    0.861404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37504993     iterations=     9 aa      1.62618         1.52175        0.369640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27782444     iterations=    15 aa     -2.39965        0.379701        -1.12598    
guidesymopt> BEST orientation guidesym value     -20.54550401     for aa    -0.1818311313        0.9156663373        -1.066092860     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6677246     RMS=    0.7225497042E-02
guidesymcheck> mean and sd:         0.4660711356        0.3469999629 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4429929751        0.3037944104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47694 E=    -120.690990895670     steps=   76 RMS= 0.76918E-02 Markov E=    -120.667724630009     t=     2883.2
guidesymopt> initial guidesym value for identity orientation=    -20.03183062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47201363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08004361     iterations=    15 aa      2.00549       -0.591179        -1.21059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28729510     iterations=    19 aa    -0.185578         1.13872         1.82924    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28729510     iterations=    28 aa      1.10132       -0.551575        -2.14075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97751999     iterations=    12 aa     0.242791       -0.359094       -0.784236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27791282     iterations=     8 aa     0.203915         2.46141         1.09833    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57818372     iterations=    12 aa    -0.343216        0.849416       -0.698962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36544523     iterations=    11 aa     0.481199        -1.09212         2.05053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93580903     iterations=     9 aa    -0.719739         1.74238        -1.62530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28729510     iterations=     9 aa     -1.01905        -1.93973        0.415769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01644424     iterations=    27 aa      1.59231       -0.298059         1.76202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01644424     iterations=    12 aa      1.71085       -0.492652E-01     1.99343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91671812     iterations=    16 aa     0.233560         2.09898        -1.56848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54154728     iterations=    11 aa    -0.492657        -1.19517        -2.46704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01644424     iterations=    12 aa      1.60997       -0.265159         1.79496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01644424     iterations=     8 aa      2.04331         1.03665        -1.83365    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57818372     iterations=    19 aa     0.696221         1.00383        -2.48888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28781116     iterations=    14 aa     0.855219       -0.476269        0.672164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27791282     iterations=     7 aa      1.49372         1.67353        0.467137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25767388     iterations=    11 aa      1.84680       -0.619427       -0.201333E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73229283     iterations=     7 aa      2.10930         1.51888        0.477015    
guidesymopt> BEST orientation guidesym value     -20.57818372     for aa     0.6962206709         1.003833007        -2.488881874     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6909909     RMS=    0.7691785261E-02
guidesymcheck> mean and sd:         0.4584544409        0.3325903528 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5206324427        1.5206324427       -3.6471391641
guidesymcheck> mean and sd:         0.4412785558        0.3182478541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5189966339        1.6963466914       -3.3599068732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47695 E=    -119.510267310274     steps=  107 RMS= 0.61592E-02 Markov E=    -120.690990895670     t=     2883.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47696 E=    -120.692568989617     steps=   62 RMS= 0.74027E-02 Markov E=    -120.690990895670     t=     2883.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47697 E=    -120.098992134991     steps=   66 RMS= 0.79804E-02 Markov E=    -120.692568989617     t=     2883.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47698 E=    -120.639385622685     steps=   66 RMS= 0.74081E-02 Markov E=    -120.692568989617     t=     2883.4
guidesymopt> initial guidesym value for identity orientation=    -19.98836078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55498565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55498565     iterations=    25 aa    -0.182885        -2.39917       -0.857545    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17353350     iterations=    21 aa     0.681313        -2.31366         1.01432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50614985     iterations=     8 aa     0.995669        0.771617         2.30791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55498565     iterations=    19 aa     -1.34034        -2.27195        -1.21723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17353350     iterations=    11 aa      1.56696        -2.09060         1.29561    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55498565     iterations=    16 aa      2.06995         1.91719         1.35308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50614985     iterations=    10 aa    -0.790891         2.11463       -0.658290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17353350     iterations=    13 aa      1.14538       -0.573781        -2.44640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04944490     iterations=     9 aa      1.04513         1.14296         1.06259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75474603     iterations=     7 aa     -1.37037        0.444216       -0.969796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00598740     iterations=    12 aa     0.108087         1.86225        0.581051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11472761     iterations=    10 aa    -0.984057        0.600107E-01   -0.919633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15005244     iterations=     9 aa      1.50478        -1.33155       -0.551066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06468045     iterations=     8 aa      2.17125         1.19848        0.284474E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11472761     iterations=     9 aa    -0.894999        0.751533        -2.06668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12712882     iterations=    12 aa     -1.51281        -1.50542        0.111507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86894818     iterations=     6 aa     0.451653         1.61989       -0.867100E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55498565     iterations=    10 aa      2.42595        0.636198         1.05269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17353350     iterations=    22 aa      1.12162       -0.851232        -2.75042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50614985     iterations=    15 aa     0.512634       -0.845505       -0.743534    
guidesymopt> BEST orientation guidesym value     -20.55498565     for aa    -0.1828845327        -2.399174899       -0.8575451194     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6393856     RMS=    0.7408105561E-02
guidesymcheck> mean and sd:         0.4495664907        0.3123622804 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4411537861        0.2900100710 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47699 E=    -120.478574938289     steps=   63 RMS= 0.67415E-02 Markov E=    -120.639385622685     t=     2883.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47700 E=    -120.262067671611     steps=   92 RMS= 0.66893E-02 Markov E=    -120.639385622685     t=     2883.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47701 E=    -119.836355637980     steps=  104 RMS= 0.62648E-02 Markov E=    -120.639385622685     t=     2883.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47702 E=    -120.641276472990     steps=   78 RMS= 0.57841E-02 Markov E=    -120.639385622685     t=     2883.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47703 E=    -119.998661755787     steps=  136 RMS= 0.75591E-02 Markov E=    -120.641276472990     t=     2883.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47704 E=    -119.490846048404     steps=   72 RMS= 0.64543E-02 Markov E=    -120.641276472990     t=     2883.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47705 E=    -119.622212615321     steps=   72 RMS= 0.67458E-02 Markov E=    -120.641276472990     t=     2883.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47706 E=    -119.194122313960     steps=   84 RMS= 0.45562E-02 Markov E=    -120.641276472990     t=     2883.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47707 E=    -120.102609223152     steps=  104 RMS= 0.55313E-02 Markov E=    -120.641276472990     t=     2883.9
guidesymopt> initial guidesym value for identity orientation=    -19.77225668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42140601    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62017545     iterations=    13 aa      1.51734        -1.43842       -0.297632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28929587     iterations=    12 aa    -0.602886        -1.66236       -0.734239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59549855     iterations=    11 aa    -0.940464        0.192181         1.10934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42140601     iterations=    13 aa      1.24162       -0.369660        -2.18477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59549855     iterations=    11 aa     -1.58318        -2.18291        -1.29458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42140601     iterations=    15 aa    -0.287031        -2.16336        0.587432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73863253     iterations=     7 aa    -0.822795         1.66117        -2.09576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10939319     iterations=     9 aa     -1.41461         2.62082        0.777125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37087756     iterations=     9 aa    -0.474043        -1.92777        -1.30187    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62017545     iterations=     8 aa     0.436674        -2.21028        -1.00657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59549855     iterations=    11 aa     -1.04402       -0.654900         2.47313    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62017545     iterations=     8 aa     -1.12977       -0.285699         1.36643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05328319     iterations=     8 aa      1.19855         2.66904       -0.632431    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64801856     iterations=    10 aa     0.690036         2.07371        0.561807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93349637     iterations=     7 aa     -2.59741         1.36628        0.330953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42140601     iterations=    22 aa     -2.11803         1.85908        -1.56631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12559107     iterations=     9 aa     -1.29001        -1.81045         1.85131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59549855     iterations=    25 aa     0.528895         1.04134        -2.26760    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84421843     iterations=    11 aa     0.990983       -0.272469         1.14920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12669020     iterations=     9 aa      1.30467        -1.06632         1.68511    
guidesymopt> BEST orientation guidesym value     -20.84421843     for aa     0.9909827953       -0.2724691525         1.149204620     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1026092     RMS=    0.5531323116E-02
guidesymcheck> mean and sd:         0.4786041784        0.4148830072 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.0391704020        2.0391704020       -4.0225616534
guidesymcheck> mean and sd:         0.4568952165        0.3549404636 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47708 E=    -119.955882991613     steps=  116 RMS= 0.69583E-02 Markov E=    -120.102609223152     t=     2884.0
guidesymopt> initial guidesym value for identity orientation=    -19.71742898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05263713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13235716     iterations=     7 aa      1.09184        -1.13677        -1.42525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05263713     iterations=    10 aa      1.08495         1.22794         3.03298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45547786     iterations=     9 aa     -2.13720         1.67325        -1.36181    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05263713     iterations=    15 aa     -1.30412         1.72648       -0.309352E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83049520     iterations=     9 aa    -0.312399        -2.71776        0.208433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45547786     iterations=    19 aa     -2.38058        0.296855       -0.959833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59983998     iterations=    22 aa     -1.07324       -0.577836         2.21814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13235716     iterations=    11 aa     -1.31486        -1.29851         1.02121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82092241     iterations=     8 aa     -2.90257        0.564796        0.120855E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87562262     iterations=     8 aa     -1.86118        0.146094        -1.03751    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05263713     iterations=    12 aa     0.403060         2.29558       -0.929847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45547786     iterations=    15 aa     -1.82431         2.24727        -1.45359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98789948     iterations=     5 aa     -1.30781        -1.16580        -1.73139    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05263713     iterations=    13 aa     0.542862         2.29205       -0.986814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22961946     iterations=    12 aa     0.341840E-01    -1.64993       -0.805298E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07895722     iterations=     7 aa     -1.24947         1.40713         1.26102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49411601     iterations=    15 aa    -0.886238E-01    -1.06401         1.20536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22961946     iterations=    11 aa     -1.70027        0.605132         1.78686    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05263713     iterations=    17 aa    -0.930323         1.96675       -0.266164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45547786     iterations=    12 aa     -2.34641       -0.168333E-01   -0.836051    
guidesymopt> BEST orientation guidesym value     -21.05263713     for aa     0.6546971218E-01    -1.035057164        -1.117468740     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9558830     RMS=    0.6958287445E-02
guidesymcheck> mean and sd:         0.3996384545        0.3128000606 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5113261004        1.5113261004       -2.4953118139
guidesymcheck> mean and sd:         0.4122698077        0.3269417081 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47709 E=    -119.495743873368     steps=   89 RMS= 0.74516E-02 Markov E=    -119.955882991613     t=     2884.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47710 E=    -119.163709017475     steps=  161 RMS= 0.55404E-02 Markov E=    -119.955882991613     t=     2884.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47711 E=    -119.909166538304     steps=   72 RMS= 0.74332E-02 Markov E=    -119.955882991613     t=     2884.2
guidesymopt> initial guidesym value for identity orientation=    -19.81605737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62921728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07409530     iterations=    16 aa     -2.94465        0.299011E-01    0.702614E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10249843     iterations=    11 aa    -0.332253         2.48219         1.26982    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62921728     iterations=    19 aa    -0.993611       -0.887165         2.60714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29447978     iterations=     8 aa     -1.93225         1.70128        0.412834E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91353565     iterations=     9 aa     -1.81982       -0.924064E-01   -0.941973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07409530     iterations=    16 aa     0.183748        0.141526         1.80220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72257706     iterations=     6 aa      2.32388        -1.24902       -0.812064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10867168     iterations=    11 aa      1.72502       -0.523887E-01     1.00971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17108071     iterations=     8 aa      1.00071        -1.32485         1.79267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02845938     iterations=    11 aa      2.14325        0.862578        -1.58650    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90590284     iterations=    18 aa    -0.672218         2.06383       -0.395767    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90590284     iterations=    13 aa    -0.250022        -1.09963        -1.59523    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90590284     iterations=     6 aa    -0.215635        -1.09744        -1.54277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62921728     iterations=    34 aa     0.500673        -2.23726       -0.683876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41683625     iterations=    15 aa     0.658812        -1.11858         2.31141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74857446     iterations=    15 aa    -0.490489       -0.492255        -1.61204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04982704     iterations=    13 aa     0.800233        -2.37409        0.474975E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15082949     iterations=     7 aa     0.887468         1.48380         2.18798    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66330177     iterations=    10 aa     0.909742        0.321527       -0.747532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62921728     iterations=    19 aa     0.246262         3.41852         1.38396    
guidesymopt> BEST orientation guidesym value     -20.90590284     for aa    -0.6722181573         2.063827331       -0.3957668055     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9091665     RMS=    0.7433186286E-02
guidesymcheck> mean and sd:         0.4376982819        0.3588434356 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4404242696        0.3703389287 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6346408814        1.8609044667       -3.7596559583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47712 E=    -120.440580922637     steps=  131 RMS= 0.57862E-02 Markov E=    -119.909166538304     t=     2884.3
guidesymopt> initial guidesym value for identity orientation=    -20.01060133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85019131    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92913237     iterations=    18 aa     -2.25732        0.387410        0.859663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04839470     iterations=    10 aa      1.45415         2.03537        0.116381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04213092     iterations=    14 aa     -3.36746        0.626490        0.820738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73656862     iterations=    10 aa     0.135193        0.997975         1.16811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05810861     iterations=     6 aa     0.461654         1.92457         2.59506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85019131     iterations=    10 aa    -0.155563        -1.12108         1.10104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85019131     iterations=     7 aa     0.475122        -1.21468         1.98908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10590293     iterations=    15 aa      1.00212        -1.57720        0.696901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73656862     iterations=    11 aa    -0.328905         1.08539         1.93948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91893617     iterations=    10 aa     -1.17571        0.702851        0.533851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93815074     iterations=    14 aa    -0.609910E-01   -0.273410         2.39573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35351771     iterations=    16 aa      2.26186         1.08528        0.884242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63678150     iterations=    15 aa      1.84235        -1.30311        0.189388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73656862     iterations=     9 aa    -0.290390         1.08320         1.88235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85181347     iterations=    19 aa     0.911105        -1.24587       -0.323338E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35351771     iterations=    11 aa    -0.367797        0.804959        -1.23029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54950261     iterations=    12 aa      2.40554        -1.86836         1.22255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98172637     iterations=    11 aa    -0.637481E-01    0.241791         2.94412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95324967     iterations=     9 aa    -0.935637       -0.330294        0.603571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63678150     iterations=    20 aa    -0.723532        0.527745        0.301974    
guidesymopt> BEST orientation guidesym value     -20.92913237     for aa     -2.257323655        0.3874102345        0.8596627765     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4405809     RMS=    0.5786153745E-02
guidesymcheck> mean and sd:         0.4110282172        0.3315459953 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4057306429        0.3130494866 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47713 E=    -119.502379645857     steps=   88 RMS= 0.63520E-02 Markov E=    -120.440580922637     t=     2884.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47714 E=    -120.389645498038     steps=  116 RMS= 0.75397E-02 Markov E=    -120.440580922637     t=     2884.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47715 E=    -119.259123018263     steps=  114 RMS= 0.77766E-02 Markov E=    -120.440580922637     t=     2884.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47716 E=    -119.300920238852     steps=   89 RMS= 0.78924E-02 Markov E=    -120.440580922637     t=     2884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47717 E=    -121.046790748586     steps=  118 RMS= 0.79840E-02 Markov E=    -120.440580922637     t=     2884.6
guidesymopt> initial guidesym value for identity orientation=    -19.82899634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74847580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89274582     iterations=    14 aa      2.06162        0.904790         1.89332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66154365     iterations=    12 aa    -0.815162         2.29449         1.28929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66154365     iterations=     9 aa     0.201328        -1.20347         1.78827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91718305     iterations=     5 aa      1.64903         2.01734         1.00331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66154365     iterations=    15 aa    -0.436206E-01    -1.14975         1.43202    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74847580     iterations=    12 aa     0.820508         3.24429         1.37561    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74847580     iterations=    16 aa    -0.227058        0.918529       -0.950733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01079407     iterations=     9 aa      1.15868       -0.143120        0.309597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04953648     iterations=     9 aa     -1.42026       -0.497826        0.881968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89329411     iterations=    10 aa     -1.28152         2.22246        -1.27852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66239774     iterations=    18 aa     -2.34370         1.07136        -1.16686    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74847580     iterations=    12 aa     -1.06502       -0.484156         2.27058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05536335     iterations=    13 aa     -1.62125       -0.544664        -1.45949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96354322     iterations=     8 aa     0.160587       -0.167987         3.02676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66239774     iterations=    19 aa    -0.263473         1.04356         1.91611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06181219     iterations=     8 aa     -1.58491        0.824230         2.27715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66884777     iterations=    11 aa    -0.240140        -1.06202        -1.58803    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74847580     iterations=    15 aa      2.41613        0.275575        0.950725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66239774     iterations=    19 aa     0.222696        0.921755         1.03379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00030367     iterations=    12 aa    -0.564529        -1.17939        -1.23385    
guidesymopt> BEST orientation guidesym value     -20.74847580     for aa    -0.2270575914        0.9185286046       -0.9507331121     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0467907     RMS=    0.7983960198E-02
guidesymcheck> mean and sd:         0.4147024919        0.3076024883 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.4290143158        1.4290143158       -3.9387562605
       6        1.4459875130        1.4459875130       -3.6586455283
guidesymcheck> suggest replacing atom        6 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47718 E=     -119.0572932676 steps=   81 RMS= 0.56537E-02                               t=     2884.7
guidesymcheck> suggest replacing atom       39 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47719 E=     -120.5913225093 steps=   90 RMS= 0.57967E-02                               t=     2884.8
guidesymcheck> mean and sd:         0.4252424058        0.3055712941 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47720 E=    -120.103077022569     steps=   70 RMS= 0.72288E-02 Markov E=    -121.046790748586     t=     2884.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47721 E=    -121.086842042341     steps=   69 RMS= 0.79812E-02 Markov E=    -121.046790748586     t=     2884.9
guidesymopt> initial guidesym value for identity orientation=    -19.78447672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66036501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60331500     iterations=    11 aa      2.02724        0.669301       -0.469794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56504709     iterations=    17 aa     -2.40376       -0.904172E-01     1.02517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56504709     iterations=    14 aa     -2.11798        0.792855        0.633730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60331500     iterations=    13 aa     -1.14337        0.731450        -2.26600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56504709     iterations=    17 aa    -0.865153E-01    -1.03366        -1.32769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85985995     iterations=    15 aa     0.807051        -1.15372        -1.82441    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66036501     iterations=    15 aa    -0.927603        0.219879         1.12669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92052100     iterations=    10 aa    -0.408324        0.545938        0.964904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98253656     iterations=    14 aa      1.25101       -0.846021         1.52413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56504709     iterations=    12 aa      1.39861         2.12292        -1.23608    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70909075     iterations=    10 aa     0.530065        -2.42212         1.02027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04808708     iterations=    12 aa      1.51126         2.87997       -0.315587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95117343     iterations=     7 aa     0.507936E-01   -0.635108         2.01414    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70909075     iterations=    11 aa     0.730925        -2.41082         1.08374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95117343     iterations=     9 aa      2.56133        0.619897       -0.264346    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70909075     iterations=    14 aa     0.944210        0.147667        -1.13666    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70909075     iterations=    17 aa     0.939657        0.159987        -1.11177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05417688     iterations=    11 aa      1.60486        0.279971        0.507426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56504709     iterations=    15 aa     -2.19118        0.639202        0.711567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60331500     iterations=    10 aa      2.12470        0.404338       -0.621489    
guidesymopt> BEST orientation guidesym value     -20.70909075     for aa     0.5300651250        -2.422115447         1.020268416     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0868420     RMS=    0.7981195228E-02
guidesymcheck> mean and sd:         0.3944499619        0.2750807684 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.3979591637        1.3979591637       -3.6773712146
guidesymcheck> mean and sd:         0.4256083416        0.3184100455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4810355428        1.6535519216       -3.5540177403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47722 E=    -121.087896010871     steps=   68 RMS= 0.68914E-02 Markov E=    -121.086842042341     t=     2884.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47723 E=    -118.440768125074     steps=   76 RMS= 0.75000E-02 Markov E=    -121.087896010871     t=     2885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47724 E=    -120.821536812787     steps=   70 RMS= 0.64677E-02 Markov E=    -121.087896010871     t=     2885.0
guidesymopt> initial guidesym value for identity orientation=    -19.87687182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49972922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87591123     iterations=     9 aa     -2.62439        -1.43362       -0.366472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74631232     iterations=     7 aa     -1.43353        0.771944        0.843207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87798075     iterations=    16 aa      2.11381         2.14617       -0.345162E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55106528     iterations=     8 aa     0.634972       -0.729715        0.166759    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77879749     iterations=    12 aa     -2.12765         1.70623        -1.39772    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77879749     iterations=    12 aa      3.14291       -0.861234         1.47668    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77879749     iterations=    22 aa    -0.822491         3.22805        -1.45056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47312451     iterations=    24 aa     0.909687       -0.545821        0.536495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04659164     iterations=    13 aa    -0.276933         1.74270        0.136506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55106528     iterations=    12 aa     -2.37681        -1.18611         1.37478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91405666     iterations=    10 aa      1.55371         1.83432        0.951400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51244910     iterations=    20 aa     0.194288        -2.18722       -0.831986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00018832     iterations=    13 aa     -1.49165       -0.813683         1.13955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00018832     iterations=    13 aa     0.908375        -1.43377        -1.18234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49972922     iterations=    23 aa      2.14205         1.76200         1.42860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51244910     iterations=    19 aa     -1.08219        0.255039        0.988410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82992094     iterations=    17 aa      1.13238         2.63418        0.530447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51244910     iterations=    15 aa    -0.361814        -2.26673        -1.09465    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51244910     iterations=    22 aa     0.739185        -1.99133       -0.525409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81314700     iterations=     9 aa      2.10372       -0.557531        -2.12569    
guidesymopt> BEST orientation guidesym value     -20.77879749     for aa      3.142906540       -0.8612340320         1.476683048     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8215368     RMS=    0.6467743483E-02
guidesymcheck> mean and sd:         0.4249378978        0.3635396180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5894809512        1.5894809512       -3.6580489700
guidesymcheck> mean and sd:         0.4024724437        0.3191057954 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.3847640192        1.6362377111       -2.6885190682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47725 E=    -120.891869233127     steps=   77 RMS= 0.65520E-02 Markov E=    -120.821536812787     t=     2885.1
guidesymopt> initial guidesym value for identity orientation=    -19.75073012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02519443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08269436     iterations=    18 aa     0.522079        0.826845        0.372485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55485804     iterations=    10 aa      1.39844         2.64761         1.75914    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08269436     iterations=    18 aa     0.741331        0.630459       -0.184606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30294229     iterations=     8 aa     -1.31526        0.335977         1.16981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86337543     iterations=    23 aa     0.785875         2.71904       -0.553389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02519443     iterations=     6 aa    -0.822545       -0.180473       -0.815211E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70643565     iterations=    10 aa     -2.04584        0.835594         1.06839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67804191     iterations=     9 aa     0.393869       -0.903917       -0.639687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67249380     iterations=    13 aa      1.86198        0.982327       -0.511553    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08269436     iterations=     9 aa     -1.02364         1.02658         2.74492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90195805     iterations=    12 aa     -1.83374        0.966507E-01    0.393090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47486183     iterations=    15 aa    -0.605600        -2.32846        -1.01205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67804191     iterations=    11 aa      1.12879        0.359249         2.02955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82331700     iterations=     8 aa    -0.760716E-01    0.269576        0.626239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70643565     iterations=    14 aa     0.383985         2.04246       -0.607346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02519443     iterations=    13 aa    -0.284419       -0.957495         1.90432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89667827     iterations=    16 aa     0.802753        -1.12953        0.849068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55485804     iterations=    12 aa      1.47604        -1.39950        0.576349E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47486183     iterations=    10 aa    -0.337200        -2.33383       -0.908718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90195805     iterations=    14 aa    -0.658841E-01     2.18458        -1.59168    
guidesymopt> BEST orientation guidesym value     -21.08269436     for aa     -1.023641402         1.026579515         2.744923644     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8918692     RMS=    0.6552046845E-02
guidesymcheck> mean and sd:         0.3588306083        0.3047296163 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.3400018617        1.3400018617       -4.0387294748
      45        1.4649648271        1.4649648271       -3.6994842882
guidesymcheck> suggest replacing atom       45 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47726 E=     -119.4960589122 steps=   39 RMS= 0.57752E-02                               t=     2885.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47727 E=     -120.6126308121 steps=   92 RMS= 0.77201E-02                               t=     2885.2
guidesymcheck> mean and sd:         0.3555351010        0.2981646794 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3354337249        1.9179009009       -3.0441868812
      45        1.3400018617        2.8049666888       -3.7865063749
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47728 E=     -119.4948562861 steps=   44 RMS= 0.75418E-02                               t=     2885.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47729 E=     -119.8949780131 steps=   65 RMS= 0.53265E-02                               t=     2885.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47730 E=    -120.944549627633     steps=  143 RMS= 0.56919E-02 Markov E=    -120.891869233127     t=     2885.3
guidesymopt> initial guidesym value for identity orientation=    -19.83528920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06575942    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40729681     iterations=    13 aa      2.42203        0.369826         1.05269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82846523     iterations=    11 aa      1.07574         1.35321         1.42887    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58843592     iterations=    14 aa     -1.02901        0.242660        -1.93118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64148305     iterations=    10 aa      1.78030       -0.154665         1.48240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84547979     iterations=    11 aa    -0.416094        0.603230        -1.60506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79381744     iterations=    18 aa      2.37225       -0.902965E-01    -1.92121    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37984840     iterations=    13 aa     0.415426       -0.927270       -0.590857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66591866     iterations=    11 aa      1.21292         1.83780       -0.434516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37984840     iterations=    17 aa     -1.01272         1.90419       -0.297747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81027483     iterations=     8 aa     0.293259E-01    -1.94876         1.24073    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58843592     iterations=    15 aa     0.484021E-01     2.37795        0.756556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86969898     iterations=     9 aa     -1.68864        0.847144       -0.198849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66591866     iterations=     8 aa    -0.633812       -0.784316       -0.878472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64935383     iterations=     8 aa    -0.650744       -0.958047       -0.943867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66591866     iterations=     6 aa     -2.31017         1.15256         1.31865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75336903     iterations=    11 aa      2.03379       -0.499559         2.26880    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88973149     iterations=    11 aa     0.931818        0.379323       -0.771435    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88973149     iterations=    15 aa     -1.59956        -1.45755       -0.785505E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82846523     iterations=    21 aa     -1.41772        0.882515       -0.818686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76672799     iterations=    19 aa     -1.35880        0.650659       -0.539228    
guidesymopt> BEST orientation guidesym value     -20.88973149     for aa     0.9318175561        0.3793226666       -0.7714351564     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9445496     RMS=    0.5691906919E-02
guidesymcheck> mean and sd:         0.3745015761        0.3062385889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.2957425811        1.2957425811       -4.0265552531
guidesymcheck> mean and sd:         0.3963141545        0.3436331582 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47731 E=    -120.994203198803     steps=   68 RMS= 0.69649E-02 Markov E=    -120.944549627633     t=     2885.4
guidesymopt> initial guidesym value for identity orientation=    -19.89812248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71463820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07708675     iterations=    10 aa      1.34841       -0.678618         1.66345    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09227342     iterations=    12 aa     -2.20554         1.32680        -1.35876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50088342     iterations=    14 aa      2.21640        0.263587       -0.755032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07586537     iterations=     8 aa     0.515857        0.429675       -0.726025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93980031     iterations=    10 aa     0.563957E-01    0.655839E-01     1.48261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07708675     iterations=    11 aa    -0.342188        -1.28311       -0.630036    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99990606     iterations=     9 aa    -0.643584E-01    -1.80517       -0.223704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84365052     iterations=    13 aa     0.189548        -2.79795         1.47442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28815625     iterations=    17 aa     -1.20402        -1.06059         2.57894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50088342     iterations=    14 aa      2.22739        0.220335       -0.776343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50088342     iterations=    17 aa      1.06671         1.86530        0.321945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49182250     iterations=    14 aa    -0.750175       -0.514512       -0.347876    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71463820     iterations=    17 aa    -0.620276        -1.09551        -2.25954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95394461     iterations=    16 aa     0.257272       -0.126659        -1.49410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07586537     iterations=     9 aa     0.234299        0.614864        0.260875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38194632     iterations=     8 aa     -1.03959        0.519662E-01     1.53571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27167110     iterations=    10 aa     -1.68102        -1.63059        -1.77771    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09227342     iterations=     9 aa     -1.22073         1.01103         2.90109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50088342     iterations=    15 aa     -1.00205       -0.304288       -0.878213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71463820     iterations=    12 aa     0.841208       -0.515017        0.516447    
guidesymopt> BEST orientation guidesym value     -21.09227342     for aa     -2.205540445         1.326800968        -1.358758237     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9942032     RMS=    0.6964882598E-02
guidesymcheck> mean and sd:         0.3723960720        0.3367444198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4708695676        1.4708695676       -3.5672755592
guidesymcheck> mean and sd:         0.3562262144        0.3099305314 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3688816986        1.7569696023       -3.7308193101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47732 E=    -120.029089707949     steps=  102 RMS= 0.74726E-02 Markov E=    -120.994203198803     t=     2885.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47733 E=    -120.920653759465     steps=   72 RMS= 0.72375E-02 Markov E=    -120.994203198803     t=     2885.5
guidesymopt> initial guidesym value for identity orientation=    -19.91847743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79482359    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49532038     iterations=    10 aa     0.452203         1.16052        -2.11483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80585704     iterations=    10 aa    -0.234661       -0.930863       -0.357717E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71500580     iterations=     9 aa    -0.752756        -1.69656         1.18166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44032309     iterations=    15 aa     0.543439        0.594770        0.166976    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79482359     iterations=    14 aa      1.00862       -0.183134         1.20190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05233163     iterations=     8 aa      1.56393        0.843193E-01    0.226256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45118180     iterations=    23 aa    -0.811319E-01    -1.08776         1.44984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80585704     iterations=    12 aa      1.20353       -0.530487         2.48226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76906452     iterations=    13 aa     0.213832         1.01469         1.07429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98284108     iterations=     9 aa      1.45971         2.69907        0.918311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76906452     iterations=    10 aa     0.970027        0.305446       -0.862324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45118180     iterations=    11 aa      2.29815       -0.422748       -0.970062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44032309     iterations=    13 aa     0.901852       -0.597877        -2.46790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76906452     iterations=    15 aa     -1.37500        -1.66815        0.121927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99176365     iterations=    10 aa      1.49828       -0.755180         1.88240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02454664     iterations=     9 aa     0.981799       -0.755638       -0.625427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50530652     iterations=    21 aa      1.65220         1.23662       -0.313475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45118180     iterations=    25 aa     0.210252         2.28606        0.867303    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79482359     iterations=    11 aa    -0.749042         2.08808       -0.440214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45118180     iterations=    18 aa     0.644781        -1.17756         2.44731    
guidesymopt> BEST orientation guidesym value     -20.79482359     for aa      1.091694337        0.8806162400         2.696178065     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9206538     RMS=    0.7237513435E-02
guidesymcheck> mean and sd:         0.4435707577        0.3230589629 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4814561416        1.4814561416       -3.2679080960
guidesymcheck> mean and sd:         0.4040910004        0.2554002367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47734 E=    -120.451237955363     steps=  101 RMS= 0.70309E-02 Markov E=    -120.920653759465     t=     2885.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.15856628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86544900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61093385     iterations=     8 aa     -1.23460         1.22625        -2.48261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17426418     iterations=     7 aa     0.194767        0.207393        0.579056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55949488     iterations=    10 aa    -0.983180       -0.492399E-01   -0.908786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21725300     iterations=     7 aa    -0.240558         1.45104         2.66295    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01855338     iterations=    20 aa     0.131442        -2.32653        0.970444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71517521     iterations=    15 aa     0.529006       -0.807501       -0.294807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06165256     iterations=    18 aa    -0.119838         2.11710        0.306751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55949488     iterations=    11 aa      1.30156        -2.53920        -1.45931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17426418     iterations=    12 aa     0.263705       -0.282174        -2.66577    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01855338     iterations=    13 aa      1.05668        0.985100E-01    -1.19623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59663345     iterations=    11 aa     0.455715         2.11226        0.806553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51145559     iterations=    13 aa     -1.47500       -0.490302        0.569315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61093385     iterations=    12 aa      1.58777         1.08735       -0.162792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16738158     iterations=    14 aa    -0.497438        -1.92380         1.45661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55949488     iterations=    10 aa    -0.515308       -0.835600        0.875992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71517521     iterations=     8 aa    -0.188282E-01     2.30318       -0.802676    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25173896     iterations=    10 aa     0.109228        -1.13231       -0.183503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71517521     iterations=     8 aa      1.12378        0.279598         1.95267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16738158     iterations=     8 aa      1.24986        0.678519        0.351810    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01855338     iterations=     7 aa      1.12937       -0.334580        -1.87400    
guidesymopt> BEST orientation guidesym value     -21.01855338     for aa      1.129374382       -0.3345803775        -1.874001689     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4512380     RMS=    0.7030905973E-02
guidesymcheck> mean and sd:         0.4190235348        0.3332486683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5906064675        1.5906064675       -3.3372349973
guidesymcheck> mean and sd:         0.4260490962        0.3359567569 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47735 E=    -119.900820426970     steps=  143 RMS= 0.70696E-02 Markov E=    -120.451237955363     t=     2885.7
guidesymopt> initial guidesym value for identity orientation=    -20.03034032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54007504    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89538535     iterations=    11 aa    -0.495301         1.11343         1.22133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99407720     iterations=     7 aa     0.298634E-01    -2.16601         1.79923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90192784     iterations=    11 aa     -1.91842        0.266151        0.118279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45905087     iterations=    12 aa     -2.05875       -0.915611       -0.457466    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75645972     iterations=    14 aa     0.876939        -2.05263       -0.400853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98772767     iterations=     9 aa     0.741720        -1.18378        -2.72269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99407720     iterations=    11 aa     -1.30185        -1.20943        0.708008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54007504     iterations=    10 aa    -0.725015       -0.751953       -0.181571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95535261     iterations=     9 aa     0.467390E-01    -1.49814        -1.21789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01454318     iterations=    11 aa     -1.16098        -1.05704        -1.12498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91532277     iterations=     9 aa    -0.361461         1.59752         2.25139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26794726     iterations=    15 aa    -0.746145        0.288930       -0.210785    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40333716     iterations=     9 aa      1.00796        0.550913         2.51774    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90960559     iterations=     9 aa     0.821337E-01   -0.310319        -1.33014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77386130     iterations=    11 aa     -2.82032        0.533916        0.877581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87010886     iterations=     7 aa    -0.609620         1.50820         1.94847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54007504     iterations=    12 aa      1.67409         1.28874       -0.297476    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75645972     iterations=    11 aa    -0.621232        0.704415       -0.793403E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01454318     iterations=     8 aa      1.99520       -0.404266         2.25911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90192784     iterations=    15 aa    -0.330362         2.27091        -1.47352    
guidesymopt> BEST orientation guidesym value     -20.75645972     for aa    -0.6212315370        0.7044151016       -0.7934027461E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9008204     RMS=    0.7069631172E-02
guidesymcheck> mean and sd:         0.4345824232        0.3123697176 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4664781073        1.4664781073       -3.4389328089
guidesymcheck> mean and sd:         0.4385682111        0.3199305327 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47736 E=    -118.876549589613     steps=   78 RMS= 0.73149E-02 Markov E=    -119.900820426970     t=     2885.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47737 E=    -119.805466749473     steps=   94 RMS= 0.75115E-02 Markov E=    -119.900820426970     t=     2885.9
guidesymopt> initial guidesym value for identity orientation=    -19.77728928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61111433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37749931     iterations=    13 aa     -1.78171         1.15045        0.238587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14842315     iterations=    12 aa     0.411834         1.25804       -0.605243    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38264829     iterations=    10 aa     -1.31019         1.88296       -0.114671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38264829     iterations=     7 aa     0.408337       -0.753455       -0.416556    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70820951     iterations=    14 aa    -0.994139       -0.312565         1.91055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87416957     iterations=     6 aa     0.721732         1.68220         1.38460    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70820951     iterations=     8 aa     0.238692         1.02891        -1.97895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61111433     iterations=    10 aa     0.853191       -0.990505         2.40699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03687613     iterations=     7 aa      1.46661       -0.699464       -0.696071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38264829     iterations=    26 aa     0.887125         1.18424         3.19664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37749931     iterations=     8 aa    -0.117825        -1.16362        -1.61677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86086153     iterations=    14 aa     0.985060         1.92209        -1.66548    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61111433     iterations=     9 aa     -1.18919        0.331962        -2.18459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34763978     iterations=    11 aa      1.08299       -0.848743E-01    -1.75884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87448528     iterations=    11 aa     -1.95311        0.922190         1.08239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61111433     iterations=    14 aa     -1.60623         2.01671         1.31583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83184919     iterations=     4 aa     -1.02477         1.13323       -0.668010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61111433     iterations=    18 aa      2.39507       -0.119833        -1.06009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00444699     iterations=    16 aa     0.469269        0.941660E-01    0.221889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03687613     iterations=    12 aa     0.797404        -1.71501        -1.69958    
guidesymopt> BEST orientation guidesym value     -20.70820951     for aa    -0.9941388844       -0.3125647200         1.910549829     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8054667     RMS=    0.7511468083E-02
guidesymcheck> mean and sd:         0.4238766016        0.2720481909 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4660300952        0.3400059838 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5410209115        1.9171033015       -3.1485864798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47738 E=    -119.592996596723     steps=  116 RMS= 0.50440E-02 Markov E=    -119.805466749473     t=     2886.0
guidesymopt> initial guidesym value for identity orientation=    -20.01844900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57022301    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21217150     iterations=     9 aa    -0.332942       -0.906401        0.919360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21217150     iterations=    15 aa     0.306753        -1.09712         2.04897    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74576146     iterations=    18 aa      1.04397       -0.333801        0.863887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57022301     iterations=    13 aa     0.220300         1.06347        -2.02015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30531330     iterations=     8 aa      1.36375       -0.828438         1.58313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57022301     iterations=    12 aa     -1.05844        -2.42479        -1.22121    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74576146     iterations=    11 aa     0.550678       -0.914302       -0.434862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57022301     iterations=     8 aa    -0.469370        0.779681       -0.654138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06744052     iterations=    12 aa      1.20100        0.282588       -0.450147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57022301     iterations=     8 aa    -0.200779E-01     1.00880        -1.61606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26286206     iterations=    16 aa     -2.46882        -1.47465        0.617678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25071851     iterations=    18 aa     -1.27989        -1.30289         1.51670    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74576146     iterations=    13 aa     -2.26149       -0.247122         1.03916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96735130     iterations=    13 aa    -0.835305         1.30039         1.53590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57022301     iterations=    21 aa      2.36500        0.114025        0.752081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28807033     iterations=     9 aa     -1.41806         2.03932         1.36278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33695985     iterations=    17 aa      1.08020       -0.826565        -2.69782    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74576146     iterations=     9 aa      1.16784         2.19075        -1.38688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57022301     iterations=    11 aa     0.694028         1.07553        -2.66072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57022301     iterations=    12 aa    -0.880786E-01    0.986061        -1.48992    
guidesymopt> BEST orientation guidesym value     -20.74576146     for aa      1.167842998         2.190745449        -1.386884060     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5929966     RMS=    0.5043990421E-02
guidesymcheck> mean and sd:         0.4208831570        0.2617964797 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4383085064        0.2869841136 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47739 E=    -119.446459508223     steps=   99 RMS= 0.72195E-02 Markov E=    -119.592996596723     t=     2886.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47740 E=    -119.668697955988     steps=  100 RMS= 0.61944E-02 Markov E=    -119.592996596723     t=     2886.1
guidesymopt> initial guidesym value for identity orientation=    -20.17360049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83764276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14415076     iterations=    26 aa      1.90419       -0.626284         1.68258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60843558     iterations=    13 aa     -1.93915        0.890090        0.452629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54892687     iterations=    20 aa     0.451927        0.790720        0.603464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30216340     iterations=    20 aa      1.24762       -0.895647         1.47681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30216340     iterations=    10 aa      1.23894       -0.902733         1.46570    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83764276     iterations=    19 aa    -0.654349E-01     1.01914        -1.49493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14415076     iterations=    13 aa     -1.80037        0.434933         1.93616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54892687     iterations=    12 aa     -1.18975        -1.92675        0.311148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30094934     iterations=     8 aa     -2.37631       -0.120966        0.621137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60843558     iterations=    19 aa      1.21112        0.539543         2.17900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60843558     iterations=    15 aa     0.921026       -0.515420        0.542832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02219063     iterations=    14 aa     0.668785       -0.586115        -1.76132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30216340     iterations=    13 aa     -1.76216        0.992792         1.38894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54892687     iterations=    13 aa    -0.385615        -2.31741        0.708267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01636634     iterations=    15 aa     -1.65106       -0.995523        0.154440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62968121     iterations=    14 aa     0.345772        -1.16837         1.72787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16126382     iterations=     7 aa      1.32155        0.799229        0.623079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54892687     iterations=    13 aa      1.00725       -0.549354        -2.24815    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83764276     iterations=    10 aa     -2.34375        -1.85613        -1.44917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05118781     iterations=     7 aa      2.46158        -1.01795         1.81299    
guidesymopt> BEST orientation guidesym value     -20.83764276     for aa    -0.6543485628E-01     1.019135746        -1.494934927     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6686980     RMS=    0.6194436034E-02
guidesymcheck> mean and sd:         0.4040275180        0.2850587539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3059663084        1.3059663084       -3.5247267978
guidesymcheck> mean and sd:         0.4029640542        0.2763869235 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47741 E=    -119.525241589320     steps=   85 RMS= 0.69675E-02 Markov E=    -119.668697955988     t=     2886.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47742 E=    -118.570176920446     steps=  100 RMS= 0.72849E-02 Markov E=    -119.668697955988     t=     2886.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47743 E=    -118.964342421176     steps=  122 RMS= 0.66247E-02 Markov E=    -119.668697955988     t=     2886.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47744 E=    -118.456800467108     steps=  120 RMS= 0.76759E-02 Markov E=    -119.668697955988     t=     2886.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47745 E=    -118.812956510451     steps=   77 RMS= 0.76855E-02 Markov E=    -119.668697955988     t=     2886.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47746 E=    -119.283470455678     steps=   77 RMS= 0.74463E-02 Markov E=    -119.668697955988     t=     2886.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47747 E=    -118.921838705473     steps=  151 RMS= 0.64080E-02 Markov E=    -119.668697955988     t=     2886.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47748 E=    -119.731678051598     steps=  104 RMS= 0.74532E-02 Markov E=    -119.668697955988     t=     2886.6
guidesymopt> initial guidesym value for identity orientation=    -20.00649067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70894535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99332435     iterations=     8 aa      1.18657        -1.22308         2.20347    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70894535     iterations=     9 aa     0.893222        -2.12144       -0.540042    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70894535     iterations=    14 aa    -0.969765       -0.626633         2.26522    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70894535     iterations=    18 aa     0.753397         1.08478        -2.73807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32708664     iterations=    14 aa    -0.576104       -0.815860        0.466784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84981764     iterations=     6 aa     0.411671        0.777127         1.62349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81516612     iterations=     9 aa     -1.59915         1.16337         1.93810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81774483     iterations=    14 aa      3.30889       -0.872544        0.368673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43141313     iterations=     9 aa     0.121645        -1.12988        -1.19284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88387795     iterations=    16 aa      2.31710         1.56405       -0.444127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32708664     iterations=    14 aa    -0.684168       -0.716229        0.196208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69894228     iterations=    18 aa    -0.576822         1.89045         1.94022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04103509     iterations=     8 aa     -1.38245        -1.07979         1.36432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29916065     iterations=    11 aa    -0.390546        -2.33179        0.654484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43141313     iterations=    11 aa     -1.19122        -1.09163        -2.75241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20989282     iterations=     9 aa     -2.02823         1.10942        0.391484    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70894535     iterations=    10 aa      2.31231       -0.187978        0.614464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43141313     iterations=    23 aa      1.38823         2.11991        -1.45101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97969616     iterations=     9 aa     -2.24957         1.50585        0.497803E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81516612     iterations=    10 aa     0.891983        -1.52844         1.35939    
guidesymopt> BEST orientation guidesym value     -20.70894535     for aa     0.7533969970         1.084783305        -2.738067515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7316781     RMS=    0.7453198852E-02
guidesymcheck> mean and sd:         0.4228884736        0.3314332590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4628141753        1.4628141753       -3.0633346432
guidesymcheck> mean and sd:         0.4238836192        0.3351865325 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4921887819        2.1895088692       -3.3474625500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47749 E=    -119.975268550889     steps=   86 RMS= 0.72785E-02 Markov E=    -119.731678051598     t=     2886.7
guidesymopt> initial guidesym value for identity orientation=    -20.07029144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86725872    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09083598     iterations=     9 aa     0.439911E-01   -0.483664E-02    -1.87987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98209516     iterations=    12 aa     0.560697E-01     1.40348       -0.103226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31288362     iterations=    17 aa      2.07095        0.707157       -0.808421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33267289     iterations=    22 aa    -0.684686         2.02967       -0.561120    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86725872     iterations=    12 aa    -0.617264        0.660619       -0.258299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25313408     iterations=    18 aa    -0.523713       -0.847810        0.573215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68753605     iterations=     9 aa     0.951958        0.989914        0.736665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33267289     iterations=    10 aa    -0.923275         1.90655       -0.413352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79370149     iterations=    14 aa     -1.61977        -1.06834        -2.16624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54577452     iterations=     8 aa     0.816653        0.369993       -0.682860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92956587     iterations=    12 aa    -0.496568         1.18179        0.448263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98209516     iterations=     9 aa     -1.20704        -1.41685        -1.04702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98209516     iterations=     7 aa      1.25357        -1.37133         1.03391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83110650     iterations=     9 aa    -0.856911        -2.54141        0.659190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88471289     iterations=     6 aa     -2.28789        0.292517         1.93842    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86725872     iterations=    15 aa      2.34232       -0.167020E-01    0.706981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09083598     iterations=     9 aa     0.441460E-01   -0.557380E-02    -1.91204    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86725872     iterations=    14 aa     0.880058        -2.11996       -0.529301    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86725872     iterations=     7 aa     0.177070        -2.38473       -0.842946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33267289     iterations=     8 aa     -1.97989        -1.78733         1.54278    
guidesymopt> BEST orientation guidesym value     -20.86725872     for aa     0.1770701239        -2.384731859       -0.8429455094     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9752686     RMS=    0.7278492996E-02
guidesymcheck> mean and sd:         0.4397027006        0.3781589495 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4236985587        0.3315610638 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47750 E=    -119.353507144857     steps=   81 RMS= 0.79067E-02 Markov E=    -119.975268550889     t=     2886.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47751 E=    -119.425731060042     steps=   73 RMS= 0.73375E-02 Markov E=    -119.975268550889     t=     2886.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47752 E=    -119.957497147918     steps=   51 RMS= 0.65508E-02 Markov E=    -119.975268550889     t=     2886.9
guidesymopt> initial guidesym value for identity orientation=    -20.07012704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83522362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89475657     iterations=    12 aa    -0.689116        -1.67280       -0.349757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31335097     iterations=    12 aa     -2.15750        -1.11897         1.36780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10192657     iterations=     9 aa      3.12887        0.478673        0.592482E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10192657     iterations=    10 aa      2.09836        -2.31317        0.638381E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29466527     iterations=    11 aa    -0.653506        -1.07550        -2.49154    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83522362     iterations=    19 aa      2.28151       -0.342408        0.569810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29443799     iterations=    13 aa     -1.26599         2.03312         1.27900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94503010     iterations=     7 aa    -0.185555         1.67696        0.146508    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83522362     iterations=    12 aa      2.23308         1.30226         1.16892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21190558     iterations=     5 aa    -0.502476        0.352194        0.120078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31335097     iterations=    12 aa      1.20145        0.131230         1.51986    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05662862     iterations=    18 aa     -1.49620         1.81322       -0.608793    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83522362     iterations=     9 aa      2.37005        0.229480        0.810353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31335097     iterations=    13 aa     0.796800       -0.727649        0.675374E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07466353     iterations=     5 aa     -2.01113        -1.47852         1.82231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97660479     iterations=     9 aa      1.62961       -0.467706       -0.691151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87354580     iterations=     7 aa     -1.10009        -2.23796        0.777947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25712887     iterations=    16 aa     -1.23236         2.22187         1.26313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50084275     iterations=     9 aa     0.790441        0.390573       -0.532073    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83522362     iterations=    11 aa    -0.994358       -0.537249         2.16718    
guidesymopt> BEST orientation guidesym value     -20.83522362     for aa      2.233081609         1.302257116         1.168915486     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9574971     RMS=    0.6550846271E-02
guidesymcheck> mean and sd:         0.4215844416        0.3402573868 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4077044675        0.3028636045 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47753 E=    -118.781282120595     steps=  152 RMS= 0.74937E-02 Markov E=    -119.957497147918     t=     2887.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47754 E=    -119.406721143518     steps=   77 RMS= 0.66484E-02 Markov E=    -119.957497147918     t=     2887.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47755 E=    -120.294156519573     steps=  139 RMS= 0.79676E-02 Markov E=    -119.957497147918     t=     2887.1
guidesymopt> initial guidesym value for identity orientation=    -20.14097486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58867588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38765513     iterations=    18 aa    -0.411503E-01     2.33434         1.01490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45224835     iterations=     9 aa     0.889076        0.326717       -0.783379    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64580500     iterations=    12 aa     0.603824       -0.824788       -0.436537E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10677080     iterations=    12 aa      1.11433         1.14373        -1.33312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85971605     iterations=     7 aa     0.680392E-01     1.04963        0.579317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92139089     iterations=     6 aa     0.384480        -1.60420        0.879088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05859362     iterations=     9 aa     0.832456        -2.04006        0.282624E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09518628     iterations=    11 aa     0.710613       -0.508480       -0.526607    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13427641     iterations=    12 aa    -0.807716        -1.78446         1.97921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45224835     iterations=    14 aa    -0.347461        -2.28873        0.690570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11672358     iterations=    23 aa      1.95093        0.529053        -2.01921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95322629     iterations=    14 aa     -1.37492         2.32897        -1.12795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90165080     iterations=     8 aa     -1.38974        0.287869        0.755051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58867588     iterations=     7 aa    -0.392406        0.858339       -0.832804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45224835     iterations=     7 aa    -0.164007         1.05231         1.74726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95746463     iterations=    13 aa      2.46360         1.37457        0.742742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11672358     iterations=     8 aa      1.27316         1.17484        -1.37256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95746463     iterations=    15 aa     -2.15162        -2.21431       -0.881857    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64580500     iterations=    10 aa      1.05690       -0.279675         1.18956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38765513     iterations=    15 aa     0.655073        -1.21201         2.47100    
guidesymopt> BEST orientation guidesym value     -20.64580500     for aa     0.6038242544       -0.8247876827       -0.4365373827E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2941565     RMS=    0.7967590158E-02
guidesymcheck> mean and sd:         0.4606468718        0.3571039227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5450684536        1.5450684536       -3.4280886352
guidesymcheck> mean and sd:         0.4360123144        0.3215527347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47756 E=    -119.482901174343     steps=  125 RMS= 0.73819E-02 Markov E=    -120.294156519573     t=     2887.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47757 E=    -119.614901655350     steps=  163 RMS= 0.79517E-02 Markov E=    -120.294156519573     t=     2887.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47758 E=    -120.028912369843     steps=   74 RMS= 0.66576E-02 Markov E=    -120.294156519573     t=     2887.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47759 E=    -120.309494736614     steps=   79 RMS= 0.34800E-02 Markov E=    -120.294156519573     t=     2887.4
guidesymopt> initial guidesym value for identity orientation=    -20.02474296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65048100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84949761     iterations=     9 aa      1.58428        -2.67535        0.377756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99884103     iterations=    12 aa     0.979256        0.381590         1.31995    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78023837     iterations=    12 aa     0.658049         2.22023        -1.04072    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78023837     iterations=     9 aa     -2.31578        0.330571E-01     1.04142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65048100     iterations=     8 aa    -0.757432        0.511352        0.189500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99884103     iterations=    22 aa    -0.210262        -1.30733        -2.47328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14268497     iterations=     8 aa     0.255358        -2.00281        -1.86645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01055361     iterations=     7 aa    -0.903185        0.389416        -2.45607    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78023837     iterations=     9 aa    -0.252275        -1.12428        -1.54091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10797501     iterations=    11 aa    -0.838674       -0.410034         1.54035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05910400     iterations=    10 aa      2.02802        -1.03099        -1.90033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41483684     iterations=     8 aa      2.23402       -0.324982       -0.924414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57292796     iterations=    11 aa     -1.88498        -1.22164       -0.224992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14268497     iterations=    18 aa    -0.414236        -2.10303         2.22390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00089594     iterations=     8 aa     0.198954        -1.45081       -0.594170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75497149     iterations=     8 aa    -0.580996        0.306492         2.44523    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78023837     iterations=     7 aa      2.55646         1.32246        -1.60360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65048100     iterations=    16 aa     -1.92957        -2.10700        -1.40054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05910400     iterations=     8 aa      1.50445        0.945775       -0.585610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12910994     iterations=     9 aa     -1.58745        0.654220         1.77533    
guidesymopt> BEST orientation guidesym value     -20.78023837     for aa     0.6580493417         2.220231497        -1.040719200     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3094947     RMS=    0.3479975664E-02
guidesymcheck> mean and sd:         0.4236543017        0.3534963967 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.4939723273        1.4939723273       -2.9370072245
      59        1.5700261981        1.5700261981       -2.9450613117
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47760 E=     -119.3555881962 steps=   76 RMS= 0.77265E-02                               t=     2887.5
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47761 E=     -119.2981751705 steps=   54 RMS= 0.58248E-02                               t=     2887.5
guidesymcheck> mean and sd:         0.4425328824        0.3870335419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6641712376        2.1358079960       -3.6516315597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47762 E=    -120.538212628967     steps=  220 RMS= 0.65234E-02 Markov E=    -120.309494736614     t=     2887.6
guidesymopt> initial guidesym value for identity orientation=    -19.99937984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03547458    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29849099     iterations=    10 aa     0.321181         1.10788         1.77214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03233110     iterations=     7 aa     0.286277         1.48095        -1.16605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93028600     iterations=     9 aa      1.86437       -0.270601E-02     1.11181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18155088     iterations=    18 aa     -2.68245       -0.383336        0.496699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01170820     iterations=    15 aa     0.381796        -2.11062         1.01298    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40502785     iterations=     9 aa    -0.544791       -0.991788        0.748833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18336498     iterations=    13 aa      1.78537        -1.59473         2.54256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36773008     iterations=    11 aa    -0.844344         1.13565         2.70770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07265601     iterations=    10 aa    -0.536225         1.28260         1.16009    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51107677     iterations=     9 aa     -2.34150        0.124109        0.869638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38268457     iterations=    18 aa      1.05173        -2.58592         1.24411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06777935     iterations=     6 aa    -0.389709       -0.193777        0.967429E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51107677     iterations=    10 aa     0.969910       -0.256894         1.10983    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74317503     iterations=    14 aa     -1.07477       -0.310191         2.03947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03547458     iterations=    14 aa     0.490503E-01   -0.369897E-01    -1.11415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60467087     iterations=    14 aa     -2.36878       -0.166304E-01     1.18358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36773008     iterations=     8 aa     0.947931        -1.05635        -2.71637    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74317503     iterations=    12 aa     -1.41409        -2.21639        -1.24869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35687153     iterations=     8 aa    -0.319872        0.424287       -0.364107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35687153     iterations=     9 aa    -0.565339        0.471670E-01     1.27781    
guidesymopt> BEST orientation guidesym value     -20.74317503     for aa     -1.414085978        -2.216385412        -1.248691612     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5382126     RMS=    0.6523383210E-02
guidesymcheck> mean and sd:         0.4355782325        0.2858778594 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4277112451        1.4277112451       -3.3585092607
guidesymcheck> mean and sd:         0.4487809271        0.3116166054 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47763 E=    -119.631103475526     steps=   83 RMS= 0.53552E-02 Markov E=    -120.538212628967     t=     2887.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47764 E=    -120.444090710369     steps=  149 RMS= 0.66481E-02 Markov E=    -120.538212628967     t=     2887.8
guidesymopt> initial guidesym value for identity orientation=    -19.93410868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56405131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33227655     iterations=    11 aa     -1.51128       -0.427595        0.538035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97875345     iterations=    11 aa      1.08869        -1.34291       -0.150962    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70006163     iterations=    12 aa     -1.03614       -0.352039         2.14794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30074679     iterations=    14 aa    -0.313253         1.14323         2.50823    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70006163     iterations=     8 aa      2.25917         1.57441         1.27907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09627496     iterations=     9 aa     -1.15752         1.90108         1.65758    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56405131     iterations=    16 aa    -0.146634        -1.04885        -1.51419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56405131     iterations=    25 aa      1.01291       -0.179218         1.30146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56405131     iterations=    15 aa     -2.22050        0.543652        0.705397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16846282     iterations=    10 aa     -2.30983         1.56483         1.61058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30138765     iterations=    13 aa    -0.676885         1.78439        -1.97683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12689074     iterations=     9 aa     -2.99439       -0.688565        0.119680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18403510     iterations=    12 aa    -0.954595        0.686347       -0.546938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33227655     iterations=    15 aa    -0.656829        -1.84200         1.92854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29912890     iterations=    10 aa     0.228587       -0.902209         2.10158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29912890     iterations=    16 aa    -0.898064E-01   -0.826393         1.43786    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70006163     iterations=    11 aa     0.307870        0.995298        -1.91157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16846282     iterations=    15 aa     0.112580        -1.14709         1.38984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16846282     iterations=    14 aa     -1.01664       -0.404623       -0.933581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04211030     iterations=    10 aa    -0.148915E-01    0.686486       -0.662807    
guidesymopt> BEST orientation guidesym value     -20.70006163     for aa     0.3078701970        0.9952977477        -1.911566854     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4440907     RMS=    0.6648058707E-02
guidesymcheck> mean and sd:         0.4461097749        0.3162335632 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4413750479        0.3111461233 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47765 E=    -119.889575160274     steps=   89 RMS= 0.56620E-02 Markov E=    -120.444090710369     t=     2887.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47766 E=    -119.153808866406     steps=  106 RMS= 0.74638E-02 Markov E=    -120.444090710369     t=     2887.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47767 E=    -119.026958643800     steps=  151 RMS= 0.78549E-02 Markov E=    -120.444090710369     t=     2888.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47768 E=    -118.672838848004     steps=   92 RMS= 0.47856E-02 Markov E=    -120.444090710369     t=     2888.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47769 E=    -118.077947171714     steps=  101 RMS= 0.60799E-02 Markov E=    -120.444090710369     t=     2888.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47770 E=    -119.775336074849     steps=  106 RMS= 0.64486E-02 Markov E=    -120.444090710369     t=     2888.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47771 E=    -120.485351738762     steps=   94 RMS= 0.76599E-02 Markov E=    -120.444090710369     t=     2888.2
guidesymopt> initial guidesym value for identity orientation=    -20.15560559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26015103    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01762004     iterations=    17 aa     -1.04749       -0.411304         2.18135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58122451     iterations=    12 aa     -1.15145         2.46557         1.11865    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01762004     iterations=    19 aa     -1.03229       -0.677264         2.53984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23651846     iterations=     8 aa     0.404798        -1.40417       -0.289211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16045457     iterations=    12 aa      1.34334       -0.206167E-01    0.295621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30175406     iterations=    22 aa      1.37327         1.14996        -1.16779    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01762004     iterations=    16 aa      1.04484        0.912653        -2.89663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55626160     iterations=     8 aa     -1.13633         1.28778        -1.49499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55626160     iterations=    13 aa    -0.158333E-01    -2.41344        -2.25296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18453050     iterations=    12 aa     -1.72555       -0.547731        -1.04216    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01762004     iterations=    20 aa    -0.826933        0.386872        0.701145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26015103     iterations=     7 aa      1.43710        -2.86594        0.765620E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08480491     iterations=    47 aa      1.11066        -1.34100       -0.497624E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40338699     iterations=    16 aa     -1.36973         1.02787         1.65054    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01762004     iterations=     9 aa     -1.35336        -2.26629        -1.21559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01749157     iterations=     6 aa     0.799704        -2.72052        0.859905E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16045457     iterations=    14 aa     -1.42211        -1.46575         1.34982    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01762004     iterations=     6 aa    -0.672017        0.589553        0.175021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15035445     iterations=    16 aa    -0.873716        0.746279         2.57609    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18453050     iterations=     8 aa     0.106064         1.49240        0.786340    
guidesymopt> BEST orientation guidesym value     -21.01762004     for aa    -0.6720166848        0.5895531901        0.1750209555     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4853517     RMS=    0.7659937839E-02
guidesymcheck> mean and sd:         0.3974721740        0.2719107045 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3985227148        0.2684443193 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47772 E=    -119.966926608174     steps=   80 RMS= 0.70639E-02 Markov E=    -120.485351738762     t=     2888.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47773 E=    -119.714258513360     steps=   94 RMS= 0.67350E-02 Markov E=    -120.485351738762     t=     2888.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47774 E=    -120.222200207842     steps=  120 RMS= 0.78493E-02 Markov E=    -120.485351738762     t=     2888.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47775 E=    -120.421421584186     steps=  112 RMS= 0.77847E-02 Markov E=    -120.485351738762     t=     2888.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47776 E=    -118.173100765214     steps=  143 RMS= 0.76515E-02 Markov E=    -120.485351738762     t=     2888.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47777 E=    -119.651464113837     steps=   71 RMS= 0.69575E-02 Markov E=    -120.485351738762     t=     2888.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47778 E=    -120.484329546444     steps=   61 RMS= 0.63138E-02 Markov E=    -120.485351738762     t=     2888.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47779 E=    -119.987054667233     steps=  119 RMS= 0.62259E-02 Markov E=    -120.484329546444     t=     2888.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47780 E=    -120.483531456322     steps=   64 RMS= 0.71573E-02 Markov E=    -120.484329546444     t=     2888.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47781 E=    -119.407745233877     steps=  169 RMS= 0.60001E-02 Markov E=    -120.483531456322     t=     2888.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47782 E=    -120.606601582150     steps=   94 RMS= 0.63481E-02 Markov E=    -120.483531456322     t=     2888.9
guidesymopt> initial guidesym value for identity orientation=    -20.08167986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18660797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99970737     iterations=     6 aa     -2.87687        0.475253        0.372570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24227752     iterations=    16 aa     -1.01758        -1.35695         1.51612    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01201704     iterations=     9 aa      1.20819         1.62925        0.670852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93122809     iterations=     9 aa      1.18198        0.913645       -0.586217    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24227752     iterations=    12 aa      1.64365       -0.209803       -0.137389    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38013580     iterations=    14 aa      1.35503        -2.34531         1.55833    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38117155     iterations=    15 aa     0.432961        -2.39652         1.25345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18660797     iterations=    10 aa      2.13375         2.33282       -0.114441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01201704     iterations=    14 aa      1.83120        0.714975       -0.543296E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88747065     iterations=    15 aa      2.24162         1.48760         1.28125    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88747065     iterations=     9 aa      2.06621       -0.939641        0.399599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99433148     iterations=     9 aa    -0.642198        0.794278         1.07748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09200447     iterations=    15 aa    -0.212224        0.627737        -2.23744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66404127     iterations=    17 aa     0.252487E-01    -1.18202        -1.16037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14152722     iterations=    12 aa     0.237464         1.57927       -0.869698E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38117155     iterations=    19 aa     0.955906        0.392418       -0.379837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14152722     iterations=     9 aa     -1.61325       -0.777958        -1.57341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60017427     iterations=    19 aa     0.139031       -0.903479         2.17062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14152722     iterations=    15 aa      1.41147         1.04736        -1.27470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01994324     iterations=    10 aa     -2.35077        0.979900        0.167114    
guidesymopt> BEST orientation guidesym value     -20.88747065     for aa      2.066209033       -0.9396413184        0.3995993511     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6066016     RMS=    0.6348072007E-02
guidesymcheck> mean and sd:         0.4167169419        0.2911056055 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4126840541        0.2856621027 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47783 E=    -119.372471624456     steps=   87 RMS= 0.71374E-02 Markov E=    -120.606601582150     t=     2889.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47784 E=    -120.605884331514     steps=   67 RMS= 0.66538E-02 Markov E=    -120.606601582150     t=     2889.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47785 E=    -120.180000311731     steps=   86 RMS= 0.64179E-02 Markov E=    -120.605884331514     t=     2889.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47786 E=    -119.701001432044     steps=   68 RMS= 0.52007E-02 Markov E=    -120.605884331514     t=     2889.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47787 E=    -119.759781892112     steps=   86 RMS= 0.66175E-02 Markov E=    -120.605884331514     t=     2889.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47788 E=    -119.844018515598     steps=  107 RMS= 0.64452E-02 Markov E=    -120.605884331514     t=     2889.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47789 E=    -118.611126197968     steps=  106 RMS= 0.78595E-02 Markov E=    -120.605884331514     t=     2889.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47790 E=    -119.956220117651     steps=   84 RMS= 0.59889E-02 Markov E=    -120.605884331514     t=     2889.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47791 E=    -120.099992176504     steps=   97 RMS= 0.79809E-02 Markov E=    -120.605884331514     t=     2889.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47792 E=    -120.093144391523     steps=  109 RMS= 0.64790E-02 Markov E=    -120.605884331514     t=     2889.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47793 E=    -119.811162038692     steps=  142 RMS= 0.57098E-02 Markov E=    -120.605884331514     t=     2889.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47794 E=    -120.367430231996     steps=   99 RMS= 0.67843E-02 Markov E=    -120.605884331514     t=     2889.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47795 E=    -118.548376664778     steps=  117 RMS= 0.61736E-02 Markov E=    -120.605884331514     t=     2889.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47796 E=    -119.659668152232     steps=   90 RMS= 0.77170E-02 Markov E=    -120.605884331514     t=     2889.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47797 E=    -120.417984964732     steps=  145 RMS= 0.72689E-02 Markov E=    -120.605884331514     t=     2889.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47798 E=    -120.604965373401     steps=   53 RMS= 0.74029E-02 Markov E=    -120.605884331514     t=     2889.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47799 E=    -119.448572100251     steps=  100 RMS= 0.76227E-02 Markov E=    -120.604965373401     t=     2889.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47800 E=    -119.657416120206     steps=  105 RMS= 0.79028E-02 Markov E=    -120.604965373401     t=     2889.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47801 E=    -119.974584535572     steps=  122 RMS= 0.60409E-02 Markov E=    -120.604965373401     t=     2890.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47802 E=    -120.605993692296     steps=  101 RMS= 0.59882E-02 Markov E=    -120.604965373401     t=     2890.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47803 E=    -120.012600588301     steps=  126 RMS= 0.43829E-02 Markov E=    -120.605993692296     t=     2890.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47804 E=    -119.320326398290     steps=  110 RMS= 0.65361E-02 Markov E=    -120.605993692296     t=     2890.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47805 E=    -120.606868557546     steps=   58 RMS= 0.41453E-02 Markov E=    -120.605993692296     t=     2890.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47806 E=    -120.335240104787     steps=   96 RMS= 0.68736E-02 Markov E=    -120.606868557546     t=     2890.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47807 E=    -119.939503916983     steps=  116 RMS= 0.63499E-02 Markov E=    -120.606868557546     t=     2890.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47808 E=    -120.606409731450     steps=   66 RMS= 0.58294E-02 Markov E=    -120.606868557546     t=     2890.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47809 E=    -120.069145882150     steps=   88 RMS= 0.71856E-02 Markov E=    -120.606409731450     t=     2890.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47810 E=    -119.429344656569     steps=  124 RMS= 0.74301E-02 Markov E=    -120.606409731450     t=     2890.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47811 E=    -119.856768777525     steps=   86 RMS= 0.54389E-02 Markov E=    -120.606409731450     t=     2890.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47812 E=    -119.895833722810     steps=   66 RMS= 0.72178E-02 Markov E=    -120.606409731450     t=     2890.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47813 E=    -120.062461298930     steps=  120 RMS= 0.68289E-02 Markov E=    -120.606409731450     t=     2890.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47814 E=    -119.440281554824     steps=  111 RMS= 0.53876E-02 Markov E=    -120.606409731450     t=     2890.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47815 E=    -119.729626160197     steps=   83 RMS= 0.73561E-02 Markov E=    -120.606409731450     t=     2890.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47816 E=    -119.721193791338     steps=   77 RMS= 0.67284E-02 Markov E=    -120.606409731450     t=     2890.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47817 E=    -119.288420823134     steps=   79 RMS= 0.61498E-02 Markov E=    -120.606409731450     t=     2890.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47818 E=    -120.606390373540     steps=  128 RMS= 0.78550E-02 Markov E=    -120.606409731450     t=     2890.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47819 E=    -120.140504030816     steps=   79 RMS= 0.74498E-02 Markov E=    -120.606390373540     t=     2890.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47820 E=    -120.654381123666     steps=   63 RMS= 0.59632E-02 Markov E=    -120.606390373540     t=     2891.0
guidesymopt> initial guidesym value for identity orientation=    -20.01174022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49413460    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12519165     iterations=    13 aa     -1.26448        0.942163       -0.957493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80195859     iterations=    19 aa     -1.00176        0.976441E-02     1.46299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88761225     iterations=     8 aa     0.192445        0.155625        -2.65456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92651786     iterations=     5 aa    -0.586457        0.838505        0.939021    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10914020     iterations=    14 aa    -0.183546E-02     1.39578        0.162092    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80195859     iterations=    22 aa      2.21230       -0.620366        0.563202    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80195859     iterations=     7 aa     -1.01969       -0.643316E-01     1.59534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91951518     iterations=    10 aa    -0.770279        -1.83092       -0.294974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91951518     iterations=     7 aa     0.761664        -1.89893        0.709344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15445355     iterations=     8 aa    -0.758590       -0.760632        0.321291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15249003     iterations=    10 aa     -2.13281        0.468665         2.02335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15249003     iterations=     8 aa    -0.489201        -1.43213       -0.375377    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12519165     iterations=    18 aa    -0.976939        -2.51049        -2.37087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47064298     iterations=    28 aa     -1.92999         1.03343        0.574604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12519165     iterations=     7 aa      1.63854        0.165104        0.214155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96019873     iterations=     9 aa     -1.20845        0.938117       -0.428997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47906077     iterations=    13 aa    -0.958907        0.186282        -1.71255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30667509     iterations=    19 aa     0.691423E-01     1.18097         1.66428    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80195859     iterations=    12 aa     0.492455        -2.25104       -0.590856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47906077     iterations=    12 aa    -0.531150E-01   -0.939540         1.46923    
guidesymopt> BEST orientation guidesym value     -20.80195859     for aa     0.4924548041        -2.251035115       -0.5908559734     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6543811     RMS=    0.5963168602E-02
guidesymcheck> mean and sd:         0.4080413036        0.2854778709 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4021057324        0.2858941257 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.3704464623        2.4311182090       -3.7447035402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47821 E=    -119.226806936506     steps=  107 RMS= 0.73051E-02 Markov E=    -120.654381123666     t=     2891.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47822 E=    -120.516755459119     steps=  105 RMS= 0.72366E-02 Markov E=    -120.654381123666     t=     2891.1
guidesymopt> initial guidesym value for identity orientation=    -19.79837879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67240028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67240028     iterations=    11 aa      1.17814        0.333551         2.13746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21447906     iterations=    14 aa    -0.415641         1.15318        0.394467    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67240028     iterations=    15 aa      1.18684        0.648419         2.51513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05258430     iterations=     6 aa     -1.00864         1.55741         2.12847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45054889     iterations=     8 aa    -0.110144       -0.758467         1.71063    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67240028     iterations=    15 aa     -1.28144         1.74629       -0.332946E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25090674     iterations=    12 aa      1.30731       -0.923417        -2.39179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45054889     iterations=     9 aa    -0.598635        0.742913        -2.70508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47753408     iterations=    19 aa     -1.44818       -0.681568        0.981723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21803298     iterations=    10 aa     0.667584        -2.76706         1.15784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12489610     iterations=     8 aa      1.94045       -0.288540         2.28216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21803298     iterations=     9 aa     -2.39036        0.308074       -0.433344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17300497     iterations=     9 aa     -2.11118       -0.932520       -0.779502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60851067     iterations=    14 aa     0.796348        0.337264       -0.495885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14742323     iterations=     9 aa    -0.892515E-01    -1.22731       -0.561958    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67240028     iterations=    13 aa    -0.528633        -1.07114        -2.02649    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67240028     iterations=    11 aa    -0.624217        -1.05906        -2.15457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06924244     iterations=     9 aa      1.75977        -2.20620        0.818317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21803298     iterations=     8 aa     -2.33257       -0.423333       -0.142894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14742323     iterations=     9 aa     -2.40947       -0.121663         1.63822    
guidesymopt> BEST orientation guidesym value     -20.67240028     for aa    -0.6242166626        -1.059064643        -2.154570318     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5167555     RMS=    0.7236572781E-02
guidesymcheck> mean and sd:         0.5128202066        0.3598765118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4810450519        0.3525076625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8907228219        3.2006070678       -2.8638462765
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47823 E=    -119.169781466496     steps=   80 RMS= 0.75157E-02 Markov E=    -120.516755459119     t=     2891.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47824 E=    -120.514491963934     steps=   90 RMS= 0.69735E-02 Markov E=    -120.516755459119     t=     2891.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47825 E=    -120.048807357434     steps=  149 RMS= 0.67097E-02 Markov E=    -120.514491963934     t=     2891.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47826 E=    -120.125954942090     steps=   94 RMS= 0.53345E-02 Markov E=    -120.514491963934     t=     2891.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47827 E=    -120.115145894756     steps=   74 RMS= 0.57455E-02 Markov E=    -120.514491963934     t=     2891.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47828 E=    -119.802313937717     steps=   64 RMS= 0.64161E-02 Markov E=    -120.514491963934     t=     2891.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47829 E=    -120.474444827344     steps=   93 RMS= 0.73125E-02 Markov E=    -120.514491963934     t=     2891.5
guidesymopt> initial guidesym value for identity orientation=    -19.86654905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57539272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13005152     iterations=    10 aa      1.45607        -2.32696        0.702643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43882463     iterations=    13 aa     -1.20646       -0.241011       -0.839763    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63650546     iterations=    25 aa    -0.935299         3.03421        -1.28856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46528702     iterations=    13 aa      1.55583        0.714974        0.972690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25659616     iterations=     8 aa      2.59071         1.32351       -0.955045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21217762     iterations=    10 aa     -1.92674       -0.300063       -0.276073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17247846     iterations=    12 aa      1.52617        0.570031        -1.38103    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63650546     iterations=    19 aa     0.629561        0.524925        0.594474E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00975911     iterations=    12 aa      1.44043         1.70436       -0.357529    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20130701     iterations=    10 aa    -0.132283         1.64752        0.245794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21599643     iterations=     7 aa     0.735214         1.03760       -0.303628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43882463     iterations=    14 aa     -1.31119        0.289982        -1.54965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46528702     iterations=    14 aa      1.60058       -0.254779        0.785447E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32243218     iterations=    11 aa    -0.592414        -1.12295        -1.35765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30317532     iterations=    10 aa    -0.699437         2.68024        0.944141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21599643     iterations=    17 aa     -2.30154        0.868232        -1.79885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95142150     iterations=    21 aa    -0.799230       -0.706546E-01    0.441606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32243218     iterations=     7 aa     -2.22974        0.441524         1.31538    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31199704     iterations=    19 aa    -0.276334       -0.958733         1.12723    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63650546     iterations=    15 aa     0.577776        0.584241        0.240456    
guidesymopt> BEST orientation guidesym value     -20.63650546     for aa    -0.9352988889         3.034209945        -1.288562026     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4744448     RMS=    0.7312514704E-02
guidesymcheck> mean and sd:         0.4896142979        0.3316743923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583005691        0.2961625923 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4427065201        2.7745182817       -4.0509679077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47830 E=    -119.546478091737     steps=  110 RMS= 0.68054E-02 Markov E=    -120.474444827344     t=     2891.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47831 E=    -120.227677365581     steps=  102 RMS= 0.53186E-02 Markov E=    -120.474444827344     t=     2891.7
guidesymopt> initial guidesym value for identity orientation=    -19.97622734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53352098    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76331928     iterations=    18 aa     -2.30768        0.197776        0.991204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89603113     iterations=     7 aa     0.865356        0.164364        0.341000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31741351     iterations=     8 aa     -1.23854         1.05372         2.58222    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53352098     iterations=     9 aa    -0.324130        -1.17076         1.29310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17755192     iterations=    10 aa    -0.370476        0.132088         1.58392    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87009771     iterations=    17 aa     0.276067         1.06672        -1.85256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43048621     iterations=    13 aa     -1.20896       -0.611089E-01     2.17964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85991001     iterations=    15 aa     0.796412        0.345984       -0.467989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53352098     iterations=    30 aa      1.23124         1.64136        0.448236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16073126     iterations=    17 aa    -0.936243        -1.17355       -0.862504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11554379     iterations=     7 aa     0.516724         2.98987        0.791296E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17755192     iterations=     9 aa      1.58477        -2.29964        0.872752E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95223544     iterations=    17 aa     -1.05557       -0.872623        0.733071    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87009771     iterations=    14 aa    -0.140590        -2.35683       -0.869305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47486814     iterations=    12 aa     -1.52447        0.389197E-01    0.304664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17755192     iterations=    21 aa      2.96572        0.489456        0.517472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76331928     iterations=    16 aa     0.563318       -0.838159       -0.146011E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26296598     iterations=    12 aa     -1.52959       -0.817610        -1.18018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31306115     iterations=    17 aa     -1.23080        -1.75898         1.72570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26836537     iterations=     8 aa    -0.106120E-01     1.66847         2.19617    
guidesymopt> BEST orientation guidesym value     -20.87009771     for aa    -0.1405895512        -2.356834366       -0.8693052745     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2276774     RMS=    0.5318565745E-02
guidesymcheck> mean and sd:         0.4338965549        0.3137172269 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4510449049        0.3237028735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47832 E=    -119.764006708797     steps=  110 RMS= 0.72864E-02 Markov E=    -120.227677365581     t=     2891.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47833 E=    -119.449181250389     steps=   95 RMS= 0.60357E-02 Markov E=    -120.227677365581     t=     2891.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47834 E=    -119.736736970447     steps=   70 RMS= 0.73240E-02 Markov E=    -120.227677365581     t=     2891.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47835 E=    -120.592816211575     steps=  134 RMS= 0.70083E-02 Markov E=    -120.227677365581     t=     2892.0
guidesymopt> initial guidesym value for identity orientation=    -20.06761557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52130975    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89549431     iterations=    13 aa    -0.246490        -2.55799       -0.328564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22217014     iterations=    11 aa    -0.441903        -2.13697         2.26663    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52130975     iterations=     8 aa    -0.251693        -1.07968         1.24129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90159878     iterations=    17 aa     0.240521        0.493883        -1.85440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11239334     iterations=    11 aa      1.09154        0.160071        0.380413    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52130975     iterations=    10 aa     -1.02793         1.00389        -2.51345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89380080     iterations=    12 aa      2.17834       -0.506564        0.468776E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66857690     iterations=    10 aa     -2.12803        0.572089        0.799361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52061193     iterations=    15 aa     -2.04326        -1.02665       -0.151914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12702871     iterations=     9 aa     0.801698        -1.23873        -1.36449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98569962     iterations=    11 aa     0.697519E-01     1.52430       -0.113600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52061193     iterations=    11 aa    -0.318544         1.06684         2.30514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52061193     iterations=    17 aa     -1.06576        -2.07646        0.499236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51138139     iterations=    10 aa     0.811403        0.245128       -0.812769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52130975     iterations=    13 aa      1.24235        -1.16478         2.96978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52061193     iterations=    15 aa     -2.31548       -0.292885       -0.498954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52130975     iterations=    10 aa    -0.804449       -0.643283        0.345927E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77384533     iterations=    11 aa    -0.215399        0.992300       -0.894018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29076118     iterations=    19 aa    -0.815852        -1.93198        0.893468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52061193     iterations=    13 aa     -2.31282        0.984917       -0.977937    
guidesymopt> BEST orientation guidesym value     -20.77384533     for aa    -0.2153992744        0.9922995420       -0.8940181833     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5928162     RMS=    0.7008332342E-02
guidesymcheck> mean and sd:         0.4107968550        0.2786710327 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.2853566108        1.2853566108       -3.7226634489
guidesymcheck> mean and sd:         0.4025503436        0.2642727007 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47836 E=    -118.467914575380     steps=  183 RMS= 0.70006E-02 Markov E=    -120.592816211575     t=     2892.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47837 E=    -119.863963589775     steps=  138 RMS= 0.63300E-02 Markov E=    -120.592816211575     t=     2892.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47838 E=    -120.300815511174     steps=  112 RMS= 0.77076E-02 Markov E=    -120.592816211575     t=     2892.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47839 E=    -118.694701549746     steps=  113 RMS= 0.72249E-02 Markov E=    -120.592816211575     t=     2892.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47840 E=    -119.586993155466     steps=  132 RMS= 0.68717E-02 Markov E=    -120.592816211575     t=     2892.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47841 E=    -120.383076855776     steps=   62 RMS= 0.55514E-02 Markov E=    -120.592816211575     t=     2892.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47842 E=    -120.445719360095     steps=  147 RMS= 0.75355E-02 Markov E=    -120.592816211575     t=     2892.5
guidesymopt> initial guidesym value for identity orientation=    -20.03561965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41232043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12581475     iterations=     9 aa     0.529576E-01   -0.690464E-01    0.735726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34012412     iterations=     9 aa     0.423667         2.42208        -1.20326    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61226655     iterations=    17 aa     0.216749        0.967753        -1.63356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41232043     iterations=    11 aa     -1.05556         2.02273       -0.167300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40007058     iterations=     8 aa      1.98040        -1.28250        -1.41836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41232043     iterations=     7 aa      1.03038        0.130658         1.95737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34012412     iterations=    11 aa     -1.64785         1.38614       -0.104567    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61226655     iterations=    12 aa     0.727591E-01    0.951831        -1.36950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01285094     iterations=    32 aa      1.10906        0.991243         1.46837    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65057953     iterations=    13 aa     0.945852       -0.143420        -1.64647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40007058     iterations=    15 aa     -1.24393        0.212218        -1.40693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88478194     iterations=    14 aa    -0.977714        -2.18241       -0.299432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87252038     iterations=     9 aa      2.33956       -0.843155       -0.483200    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65057953     iterations=    18 aa     -2.32776         1.23362        -1.10924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12581475     iterations=    13 aa    -0.103118       -0.569711E-01    -2.70232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12581475     iterations=    16 aa    -0.788723        -3.11577        0.696359E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40007058     iterations=    11 aa     -1.16413        0.951006        -2.26058    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65057953     iterations=    10 aa     0.872060        0.155728        -1.04027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01763302     iterations=    12 aa    -0.960278         1.32286        -1.21424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61226655     iterations=     7 aa     -1.07156       -0.428039         2.37053    
guidesymopt> BEST orientation guidesym value     -20.65057953     for aa     -2.327759440         1.233616142        -1.109241149     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4457194     RMS=    0.7535472995E-02
guidesymcheck> mean and sd:         0.4639010094        0.3489906116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6488142037        1.6488142037       -3.6546324729
guidesymcheck> mean and sd:         0.4443803725        0.3062107122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4658432981        2.1135207112       -3.7185913399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47843 E=    -118.678007632503     steps=   88 RMS= 0.63977E-02 Markov E=    -120.445719360095     t=     2892.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47844 E=    -120.137852820261     steps=   93 RMS= 0.65829E-02 Markov E=    -120.445719360095     t=     2892.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47845 E=    -120.562211154540     steps=   78 RMS= 0.73860E-02 Markov E=    -120.445719360095     t=     2892.7
guidesymopt> initial guidesym value for identity orientation=    -19.94921044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42977645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98346835     iterations=     7 aa    -0.844703       -0.439572        -2.53901    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43167314     iterations=    10 aa     -1.81581         1.01921        0.305962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29915258     iterations=     8 aa    -0.583977E-01   -0.894251        -1.36498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40175223     iterations=    17 aa     0.704972       -0.812270        0.156099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39540571     iterations=    12 aa    -0.568467        -2.44369        0.842177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88719352     iterations=     9 aa    -0.510630       -0.285543         1.08800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36317456     iterations=    21 aa    -0.680546E-01     2.20688        0.908747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11138102     iterations=     7 aa     0.247678        -1.84788        0.470869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09632512     iterations=    19 aa     -1.96126        -1.80078        -1.82918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36317456     iterations=    12 aa     -1.24911        0.297887        -1.89678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36317456     iterations=    11 aa      2.25250       -0.104412        -1.03408    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60551428     iterations=    15 aa     -1.15167        -1.99443        0.266152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42065989     iterations=    13 aa     -1.83386        -1.93423        -1.33643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95116293     iterations=     8 aa     0.833937E-02    0.224504E-01    -1.60205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29915258     iterations=    11 aa    -0.184290       -0.909858        -1.61457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89093876     iterations=    11 aa     -1.57962       -0.720733        -1.30318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27542461     iterations=     9 aa    -0.297196        -1.18858         1.23892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36317456     iterations=    11 aa    -0.990706E-02    -1.16335         1.30101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09583418     iterations=    16 aa     0.482539       -0.389785       -0.510026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42065989     iterations=    15 aa     0.377958         1.03444        -1.80220    
guidesymopt> BEST orientation guidesym value     -20.60551428     for aa     -1.151668939        -1.994432572        0.2661521130     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5622112     RMS=    0.7386008872E-02
guidesymcheck> mean and sd:         0.4725846051        0.3444833577 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4524098459        0.3254891297 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6205724300        1.9041532042       -3.7877770060
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47846 E=    -119.353012672332     steps=   91 RMS= 0.68406E-02 Markov E=    -120.562211154540     t=     2892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47847 E=    -118.226202290037     steps=  105 RMS= 0.76664E-02 Markov E=    -120.562211154540     t=     2892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47848 E=    -119.939508934820     steps=   89 RMS= 0.78241E-02 Markov E=    -120.562211154540     t=     2892.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47849 E=    -119.888641553733     steps=   79 RMS= 0.50147E-02 Markov E=    -120.562211154540     t=     2892.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47850 E=    -120.682464370179     steps=   64 RMS= 0.73690E-02 Markov E=    -120.562211154540     t=     2893.0
guidesymopt> initial guidesym value for identity orientation=    -20.00594328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43338239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03079209     iterations=    11 aa      1.01380        -1.93030        -1.03989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00993771     iterations=     7 aa     0.934637         2.56331         1.18418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02172264     iterations=     7 aa    -0.338404E-01   -0.179661E-01    0.434116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02172264     iterations=     6 aa     0.280896        -3.13535       -0.588546E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71183086     iterations=    12 aa     -1.25246        -1.92116        0.220163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40874118     iterations=    14 aa     -1.02586       -0.262299         2.13121    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40551708     iterations=    10 aa    -0.180520        0.959134       -0.796781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23278836     iterations=    12 aa     0.297163E-01     2.06468        -1.62025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47385753     iterations=     8 aa     -2.50665        0.245208E-01    0.844479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40874118     iterations=    17 aa     0.486273        -2.28551       -0.471632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47385753     iterations=    14 aa     0.693117       -0.450926        0.628133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91971193     iterations=     9 aa    -0.539902        -1.20774       -0.399738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04787301     iterations=    11 aa    -0.531294E-01    -1.91192         1.56822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23278836     iterations=    12 aa    -0.735055         1.70630        -1.07521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40874118     iterations=    11 aa    -0.629426        0.578555        0.294082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43338239     iterations=    12 aa      1.97167       -0.986982        0.152142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11890507     iterations=     9 aa      2.12704        0.283090         1.16489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13857686     iterations=    10 aa     0.291034        0.190750        -2.46235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47385753     iterations=    12 aa     0.812059       -0.276321         1.09566    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71183086     iterations=    18 aa     0.451084        0.739203        0.452339    
guidesymopt> BEST orientation guidesym value     -20.71183086     for aa     -1.252461990        -1.921161251        0.2201630355     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6824644     RMS=    0.7369020227E-02
guidesymcheck> mean and sd:         0.4634001750        0.3418277496 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4426159798        0.3167066215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47851 E=    -118.947148638934     steps=  121 RMS= 0.66872E-02 Markov E=    -120.682464370179     t=     2893.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47852 E=    -119.280045457829     steps=   92 RMS= 0.57408E-02 Markov E=    -120.682464370179     t=     2893.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47853 E=    -119.560590112277     steps=  110 RMS= 0.43328E-02 Markov E=    -120.682464370179     t=     2893.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47854 E=    -118.998808291919     steps=  137 RMS= 0.65392E-02 Markov E=    -120.682464370179     t=     2893.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47855 E=    -120.326008855979     steps=   88 RMS= 0.61433E-02 Markov E=    -120.682464370179     t=     2893.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47856 E=    -119.458087166204     steps=  108 RMS= 0.77441E-02 Markov E=    -120.682464370179     t=     2893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47857 E=    -119.813653832697     steps=   79 RMS= 0.69028E-02 Markov E=    -120.682464370179     t=     2893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47858 E=    -120.681325210755     steps=   64 RMS= 0.71374E-02 Markov E=    -120.682464370179     t=     2893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47859 E=    -119.462149044682     steps=  178 RMS= 0.66986E-02 Markov E=    -120.681325210755     t=     2893.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47860 E=    -120.570087458415     steps=  106 RMS= 0.66751E-02 Markov E=    -120.681325210755     t=     2893.6
guidesymopt> initial guidesym value for identity orientation=    -20.03351637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99926190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65202219     iterations=    15 aa      1.26392        0.681750         2.21618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26486309     iterations=     7 aa      2.17353        -2.00173        0.218347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63461814     iterations=    13 aa      2.08666       -0.771174        0.680199    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11745135     iterations=    17 aa    -0.747096        0.702834       -0.808829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32583636     iterations=    13 aa     -1.18861        0.664612        0.387371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22108041     iterations=    12 aa     0.153382       -0.108665         2.18207    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65202219     iterations=    11 aa     -1.74741         1.06136        0.294416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37783644     iterations=     6 aa      2.35169        0.132981         2.13917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63461814     iterations=    10 aa     0.776112         1.03538        -2.26249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26486309     iterations=    13 aa     0.261254E-01    0.232546       -0.497745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61639184     iterations=    13 aa     0.536161         2.05396        0.705229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26486309     iterations=    13 aa      2.72526        -1.25960        0.293795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32082668     iterations=    13 aa      1.25571        -1.10380         1.58034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61639184     iterations=    10 aa     -1.16756        0.996323        -2.49506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65202219     iterations=    21 aa     0.180878E-01     2.18321       -0.969639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61639184     iterations=    15 aa    -0.605448       -0.926496        0.452131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32297614     iterations=     8 aa      1.86273        0.837280         1.37648    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99926190     iterations=     9 aa     0.421577        0.776096        0.678212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24896850     iterations=    14 aa     0.705609         1.53183         2.19460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16961755     iterations=     9 aa     -2.12060        -1.24570        -1.27890    
guidesymopt> BEST orientation guidesym value     -20.99926190     for aa     -2.064203754       -0.9952828957       -0.2735393609     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5700875     RMS=    0.6675087403E-02
guidesymcheck> mean and sd:         0.4140823726        0.3141159144 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.3817846705        1.3817846705       -3.4448412803
      24        1.6244485234        1.6244485234       -3.2995886223
guidesymcheck> suggest replacing atom       24 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47861 E=     -119.2806091878 steps=   50 RMS= 0.69158E-02                               t=     2893.7
guidesymcheck> suggest replacing atom       34 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47862 E=     -119.0921644736 steps=   61 RMS= 0.71453E-02                               t=     2893.7
guidesymcheck> mean and sd:         0.4147705289        0.2841406039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4066925373        1.4688649179       -3.5735308549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47863 E=    -118.815303314586     steps=   90 RMS= 0.53108E-02 Markov E=    -120.570087458415     t=     2893.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47864 E=    -120.697162032323     steps=   62 RMS= 0.75361E-02 Markov E=    -120.570087458415     t=     2893.8
guidesymopt> initial guidesym value for identity orientation=    -19.99237820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77033983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91160123     iterations=     5 aa     0.320406        -1.10518        -2.13906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46932244     iterations=     9 aa      1.40287         1.54181        0.107236    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93556288     iterations=    14 aa     0.279771       -0.753853       -0.512550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92767740     iterations=    13 aa     0.235185        0.873945         1.13862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28796896     iterations=    18 aa    -0.903377        0.933246       -0.825183E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27121469     iterations=     8 aa    -0.643871E-01   -0.179551        0.112803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77033983     iterations=    14 aa     -2.18439       -0.897873         1.37410    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93556288     iterations=    14 aa    -0.950335       -0.727415        -2.85054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27080896     iterations=    10 aa     -2.78559       -0.533165       -0.661827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32951848     iterations=    11 aa     -1.43059         2.41342         1.35384    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93556288     iterations=     9 aa      2.04018         1.92815        -1.16803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21789031     iterations=     8 aa      1.46498       -0.547161       -0.275963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92767740     iterations=    12 aa    -0.158019        -2.42820        0.798050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15838505     iterations=     8 aa    -0.190143        -2.98451       -0.158993    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93556288     iterations=    11 aa     -2.49502        0.225741        0.792931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46932244     iterations=    12 aa    -0.916545       -0.544265       -0.377351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24051622     iterations=    11 aa     -1.31412       -0.883549        -1.34087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65067635     iterations=     7 aa     -1.79465        -1.88027        -1.40374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77033983     iterations=    16 aa     -2.18698       -0.135878         1.03751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26855975     iterations=    25 aa    -0.205225       -0.810985         1.85172    
guidesymopt> BEST orientation guidesym value     -20.93556288     for aa      2.040178656         1.928146973        -1.168028839     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6971620     RMS=    0.7536055287E-02
guidesymcheck> mean and sd:         0.4389391490        0.3581422600 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4765564596        0.3990920879 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47865 E=    -119.184709058592     steps=  136 RMS= 0.54641E-02 Markov E=    -120.697162032323     t=     2893.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47866 E=    -119.863932640715     steps=  112 RMS= 0.75573E-02 Markov E=    -120.697162032323     t=     2894.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47867 E=    -120.706997986866     steps=   97 RMS= 0.48825E-02 Markov E=    -120.697162032323     t=     2894.0
guidesymopt> initial guidesym value for identity orientation=    -20.02168314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80826180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93430137     iterations=     9 aa      1.36092        -2.37301         1.22103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50031583     iterations=    11 aa      2.07429        0.573344       -0.594179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03300221     iterations=     8 aa      1.69255       -0.933007       -0.516772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64174509     iterations=    11 aa      2.05412       -0.821664        0.655998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80826180     iterations=    14 aa      1.29062        0.733145         2.25167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33638660     iterations=    16 aa      2.24639        0.275211       -0.474218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64174509     iterations=    12 aa     0.439159         1.09320        -1.80769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80826180     iterations=    11 aa     -1.56023         1.26859        0.136742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50031583     iterations=    15 aa    -0.957279       -0.463183       -0.575647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31000108     iterations=    11 aa     0.599131         2.19893        -1.85753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50031583     iterations=     9 aa     0.629620        -1.20959         2.26482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28682951     iterations=    10 aa      2.92919        -1.04796       -0.302939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80826180     iterations=    17 aa     -1.42574         1.41434        0.106756E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80826180     iterations=    14 aa    -0.649139         1.95235       -0.581259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50031583     iterations=     9 aa    -0.798056       -0.678734       -0.115433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19634169     iterations=    12 aa    -0.788422        -1.88617       -0.224412E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24486185     iterations=     9 aa     -1.35744        0.866662       -0.592401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52924794     iterations=     9 aa    -0.423494E-01     2.05645       -0.418118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10047864     iterations=    11 aa      1.21629        -1.70029        -1.97123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80826180     iterations=    12 aa      1.29307        0.260298         1.73122    
guidesymopt> BEST orientation guidesym value     -20.93430137     for aa      1.360921645        -2.373006694         1.221025393     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7069980     RMS=    0.4882480426E-02
guidesymcheck> mean and sd:         0.3998660840        0.2637851097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.4985812804        1.4985812804       -3.5676617223
guidesymcheck> mean and sd:         0.4331653661        0.2974058739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47868 E=    -120.701570790736     steps=   62 RMS= 0.65814E-02 Markov E=    -120.706997986866     t=     2894.1
guidesymopt> initial guidesym value for identity orientation=    -20.01515525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74981514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39559521     iterations=    11 aa     -1.27762       -0.894818       -0.107666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39559521     iterations=     7 aa     0.237483        -1.78752         1.55853    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55852000     iterations=     9 aa     -2.16912        0.574465         1.15798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15099196     iterations=     9 aa     -3.22608        0.228794       -0.238790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74981514     iterations=    10 aa     -2.22537        -1.18301         1.54178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54696628     iterations=    13 aa      2.22729        0.361837E-01   -0.884586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54696628     iterations=    17 aa     -1.15190        0.918968        -2.52880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03468482     iterations=    10 aa      1.89433       -0.702806E-01    0.113605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07411060     iterations=    16 aa     0.793898        -1.12444        -1.97097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23629897     iterations=     9 aa      1.02497        -1.34067        -1.11049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39559521     iterations=    13 aa      1.62396        -1.17838        -1.91395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39559521     iterations=     7 aa     -1.03026        -1.17836        0.272867    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54696628     iterations=    12 aa    -0.834774E-01     2.25592        0.967201    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00791972     iterations=    10 aa     0.929618       -0.134476E-01     1.74429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74981514     iterations=    11 aa     -1.73294         1.10543        0.421800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29085228     iterations=    17 aa     0.340667        0.794273         1.96850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26856495     iterations=     7 aa    -0.131007         1.56782        0.457714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28409683     iterations=     9 aa     -1.50976       -0.722153        -1.50208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77059408     iterations=    13 aa     -2.08716        -1.30912         1.54053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54696628     iterations=    24 aa     0.664792E-01    -1.17371         1.53292    
guidesymopt> BEST orientation guidesym value     -21.00791972     for aa     0.9296181789       -0.1344758262E-01     1.744290598     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7015708     RMS=    0.6581448689E-02
guidesymcheck> mean and sd:         0.4630373227        0.3869738489 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4250781492        0.3398578799 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47869 E=    -120.135554884765     steps=   58 RMS= 0.76378E-02 Markov E=    -120.701570790736     t=     2894.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47870 E=    -119.976488144441     steps=  122 RMS= 0.75094E-02 Markov E=    -120.701570790736     t=     2894.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47871 E=    -120.705999446210     steps=   67 RMS= 0.72496E-02 Markov E=    -120.701570790736     t=     2894.3
guidesymopt> initial guidesym value for identity orientation=    -20.01338887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78819208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16422923     iterations=    18 aa    -0.740580         1.30239        -2.34920    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93772097     iterations=     8 aa    -0.464259         1.02474         2.38860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12181296     iterations=    13 aa     0.122374E-01    -1.75303        -2.20780    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93772097     iterations=    12 aa     0.209773        0.883509         1.19096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78819208     iterations=    10 aa     0.818395       -0.783678        0.454243E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00737273     iterations=    15 aa     0.380629       -0.709659       -0.263922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63524935     iterations=    11 aa     -1.21871       -0.292697         2.13697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32486265     iterations=    15 aa     -1.01264        0.817831        0.136365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10392555     iterations=    17 aa      1.62301       -0.717238        -1.27735    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00737273     iterations=    17 aa    -0.567979       -0.856426        -2.27161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63524935     iterations=    11 aa     -1.32157        -2.09598        -1.24698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24966258     iterations=     9 aa     0.437916        0.702450         1.69671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51132967     iterations=    10 aa      2.24604       -0.124398       -0.952856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25771454     iterations=     9 aa      1.93533       -0.509648         2.24479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63524935     iterations=    10 aa     -2.69542        -1.18043        -1.56954    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51132967     iterations=    11 aa    -0.847734       -0.625004       -0.233685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78819208     iterations=    13 aa      1.66435         1.96523        -1.63185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32992285     iterations=    15 aa      1.32144         1.83261        0.403569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29713330     iterations=     9 aa    -0.235621        -1.67688       -0.243368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27791633     iterations=    11 aa      1.14001        -3.07099       -0.218902    
guidesymopt> BEST orientation guidesym value     -21.00737273     for aa     0.3806293250       -0.7096593711       -0.2639223330     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7059994     RMS=    0.7249603419E-02
guidesymcheck> mean and sd:         0.4661264882        0.3920721475 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4296137803        0.3508770308 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47872 E=    -120.533778869232     steps=   70 RMS= 0.73066E-02 Markov E=    -120.705999446210     t=     2894.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47873 E=    -120.701799314012     steps=   75 RMS= 0.55794E-02 Markov E=    -120.705999446210     t=     2894.4
guidesymopt> initial guidesym value for identity orientation=    -20.02180600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80761252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88766059     iterations=     9 aa    -0.490196        0.105247        0.972676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51505285     iterations=    14 aa    -0.846408E-01    -1.13497         1.30552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61378400     iterations=    12 aa     0.798330         1.03345        -2.28415    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15027054     iterations=     7 aa     -1.45890         1.01610        -1.16708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31032218     iterations=     7 aa      1.61190         2.46939       -0.432849E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51505285     iterations=     9 aa     0.408939        -1.21494         1.99968    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94802080     iterations=    12 aa     0.185375        -2.48402        0.919826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80761252     iterations=    24 aa      1.27388        0.119858         1.55539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80761252     iterations=     9 aa     -2.19598       -0.325575         1.13962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35788872     iterations=    14 aa     -1.11281        -1.99046        -1.70047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20137328     iterations=    11 aa     0.115187        -2.06163        0.519345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15027054     iterations=    12 aa      1.16078         1.06183        0.909046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80761252     iterations=    25 aa    -0.433625        -1.29994        -1.92037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51505285     iterations=    12 aa      2.27101       -0.396000        -1.07942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61378400     iterations=    19 aa    -0.893364        0.514253        0.780403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88724689     iterations=     6 aa      2.10524        -1.48546       -0.421810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61378400     iterations=    14 aa    -0.614768        0.791385        0.720543E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33840956     iterations=     6 aa    -0.413554        -1.58722        0.986291    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11502799     iterations=    11 aa     0.472393        -2.94042       -0.106995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20137328     iterations=     8 aa     -1.68163        -1.25914       -0.707393    
guidesymopt> BEST orientation guidesym value     -20.94802080     for aa     0.1853754479        -2.484024839        0.9198255546     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7017993     RMS=    0.5579366566E-02
guidesymcheck> mean and sd:         0.3972758269        0.2662823152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5666910570        1.5666910570       -3.5849578366
guidesymcheck> mean and sd:         0.4323535807        0.2983962904 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47874 E=    -120.271202179146     steps=  128 RMS= 0.76309E-02 Markov E=    -120.701799314012     t=     2894.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47875 E=    -120.707175878823     steps=   62 RMS= 0.65949E-02 Markov E=    -120.701799314012     t=     2894.5
guidesymopt> initial guidesym value for identity orientation=    -20.11142939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93789319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56219286     iterations=    15 aa     0.700454       -0.809416        0.525454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63646376     iterations=    18 aa    -0.972272        0.510224        0.783007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63646376     iterations=    12 aa      2.00359         1.99045         1.65327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93789319     iterations=    15 aa     0.995673        0.914359E-01    -1.29647    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93789319     iterations=     8 aa     0.550979        -2.38747         1.02964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07628319     iterations=     9 aa      1.04968        -2.06288       -0.892154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86500492     iterations=    18 aa     0.978730        0.575298         2.69236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35820170     iterations=    13 aa     -2.12561        0.790526         1.82164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63646376     iterations=    15 aa      1.00134         1.07156        -2.45027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70375071     iterations=     9 aa     -1.94723        0.644507        0.595800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35820170     iterations=    12 aa     -1.54495       -0.510890        -1.75627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32495992     iterations=    10 aa      1.26634        -1.00003       -0.774921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42756078     iterations=     9 aa    -0.534385E-01   -0.192981        0.394381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63646376     iterations=    10 aa      1.78931        -1.10949        0.440967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25786228     iterations=     6 aa     0.669363       -0.395610        -1.28299    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93789319     iterations=    15 aa    -0.618809         1.05663         2.37254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35820170     iterations=    15 aa    -0.244532E-01     1.77901        0.267808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61215934     iterations=    13 aa    -0.218023        0.950366       -0.780452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45798437     iterations=    25 aa      2.28481       -0.406501        -1.10181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42756078     iterations=    10 aa    -0.136460       -0.148240       -0.550270    
guidesymopt> BEST orientation guidesym value     -20.93789319     for aa     0.5509793874        -2.387474259         1.029641505     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7071759     RMS=    0.6594901721E-02
guidesymcheck> mean and sd:         0.4353076698        0.2854135957 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4548531507        0.3377368014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6327658715        2.5055069454       -3.6716175125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47876 E=    -119.964668271777     steps=  126 RMS= 0.67859E-02 Markov E=    -120.707175878823     t=     2894.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47877 E=    -120.213283953266     steps=  118 RMS= 0.44859E-02 Markov E=    -120.707175878823     t=     2894.7
guidesymopt> initial guidesym value for identity orientation=    -20.37368593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03916202    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96115841     iterations=     9 aa     -1.31102        0.961383         1.31710    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15812461     iterations=    15 aa     0.134236       -0.865104       -0.953205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80513038     iterations=    13 aa      1.52772        0.229826         2.42452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73418096     iterations=    13 aa    -0.973467E-01   -0.199160        0.153256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97532371     iterations=    11 aa     -1.49144        -1.21325        0.287814E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04778273     iterations=    14 aa      2.24476       -0.260110        0.992444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71665562     iterations=     9 aa      1.68723       -0.628747        -1.61507    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24337324     iterations=     8 aa     -1.10859        -1.94481        0.297726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15812461     iterations=    12 aa    -0.578358       -0.910519        -2.27433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03684937     iterations=    19 aa    -0.718655       -0.645442       -0.858355E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96115841     iterations=    12 aa     -2.09125       -0.593504        -1.94820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03684937     iterations=     8 aa    -0.626072       -0.736695        0.162131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15812461     iterations=    20 aa     -2.32979        0.574090        0.663328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03684937     iterations=    12 aa    -0.289568       -0.961610        0.918381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03684937     iterations=     7 aa    -0.155166        -1.01855         1.17575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86719144     iterations=     7 aa     -1.13222         1.73765       -0.411510    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24337324     iterations=    14 aa    -0.782264        -2.12562        0.475048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03916202     iterations=    21 aa    -0.885022        0.415990        0.922264    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86739666     iterations=    14 aa    -0.712071       -0.145673       -0.247288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15812461     iterations=    29 aa     -2.39674        -1.39306         1.22685    
guidesymopt> BEST orientation guidesym value     -21.24337324     for aa    -0.7822640445        -2.125619063        0.4750477001     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2132840     RMS=    0.4485923187E-02
guidesymcheck> mean and sd:         0.4294845213        0.3106611707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7294694349        1.7294694349       -3.5429752135
guidesymcheck> mean and sd:         0.4521217998        0.3528819527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6071662743        1.9267176345       -3.0236137426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47878 E=    -120.404988531955     steps=  109 RMS= 0.55232E-02 Markov E=    -120.213283953266     t=     2894.8
guidesymopt> initial guidesym value for identity orientation=    -20.12450448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66178763    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70267891     iterations=    16 aa     -1.53143        -1.19453        0.860706E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61719963     iterations=    15 aa     0.599167        0.966464        -2.18861    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90527995     iterations=    13 aa     0.175192        -1.03616       -0.890537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41323024     iterations=    10 aa     -1.46795       -0.865686        -1.23929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70267891     iterations=     8 aa      1.01257        -2.22575         1.64920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61719963     iterations=    12 aa    -0.768676        0.501928        0.657278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05263151     iterations=     8 aa     0.212146       -0.103200         1.05023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37753588     iterations=    12 aa     0.565912       -0.886685         3.09584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17756661     iterations=    11 aa     0.267476        -2.95307       -0.628503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69328256     iterations=     9 aa     -1.46591        -1.76848        0.111775    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90527995     iterations=    15 aa      1.01479       -0.337905         1.07783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39427973     iterations=    13 aa     0.231780        0.143885        -1.23962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41323024     iterations=     9 aa     -2.20547        0.478664         2.23013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66178763     iterations=    15 aa      2.51166        0.187473       -0.668014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08753192     iterations=    11 aa     0.273757E-01     1.61308         2.44656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49039599     iterations=    11 aa     -1.26618       -0.714240        -2.24883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66178763     iterations=    11 aa     0.851694       -0.766950         2.94910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61719963     iterations=    13 aa     0.133980        0.981786        -1.43473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29178037     iterations=     6 aa     -1.18585        0.963033E-01   -0.758402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61719963     iterations=    15 aa      1.39718        -1.75305        0.365756E-01
guidesymopt> BEST orientation guidesym value     -20.90527995     for aa     0.1751916117        -1.036156282       -0.8905368117     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4049885     RMS=    0.5523152653E-02
guidesymcheck> mean and sd:         0.4710957770        0.3444015490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6255992835        1.6255992835       -3.7798496692
guidesymcheck> mean and sd:         0.4483652860        0.3236766334 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.4241760426        2.0866562323       -3.1512870223
      38        1.5100650970        2.6262695571       -3.5081346759
guidesymcheck> suggest replacing atom       38 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47879 E=     -118.6611581470 steps=   85 RMS= 0.71919E-02                               t=     2894.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47880 E=     -120.2035529796 steps=  120 RMS= 0.77738E-02                               t=     2895.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47881 E=    -119.758419671036     steps=  102 RMS= 0.66608E-02 Markov E=    -120.404988531955     t=     2895.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47882 E=    -120.407002949556     steps=   77 RMS= 0.62866E-02 Markov E=    -120.404988531955     t=     2895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47883 E=    -120.086375730416     steps=   74 RMS= 0.76175E-02 Markov E=    -120.407002949556     t=     2895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47884 E=    -119.775531488595     steps=   75 RMS= 0.79208E-02 Markov E=    -120.407002949556     t=     2895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47885 E=    -119.975495461797     steps=   93 RMS= 0.71357E-02 Markov E=    -120.407002949556     t=     2895.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47886 E=    -120.230507497315     steps=  112 RMS= 0.60646E-02 Markov E=    -120.407002949556     t=     2895.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47887 E=    -120.404067017105     steps=   73 RMS= 0.74629E-02 Markov E=    -120.407002949556     t=     2895.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47888 E=    -119.215472154606     steps=  170 RMS= 0.58150E-02 Markov E=    -120.404067017105     t=     2895.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47889 E=    -118.549389973984     steps=   89 RMS= 0.79579E-02 Markov E=    -120.404067017105     t=     2895.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47890 E=    -119.014665225125     steps=  124 RMS= 0.74139E-02 Markov E=    -120.404067017105     t=     2895.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47891 E=    -119.874628478258     steps=   77 RMS= 0.72311E-02 Markov E=    -120.404067017105     t=     2895.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47892 E=    -119.014267380473     steps=  106 RMS= 0.67635E-02 Markov E=    -120.404067017105     t=     2895.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47893 E=    -120.413250939348     steps=  100 RMS= 0.73501E-02 Markov E=    -120.404067017105     t=     2895.7
guidesymopt> initial guidesym value for identity orientation=    -20.08232974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91461679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63647388     iterations=    21 aa     0.431869         1.04415        -1.84164    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95320924     iterations=    13 aa    -0.678082         2.04642       -0.355540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63647388     iterations=    13 aa      1.50179        -1.58975        0.156439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63647388     iterations=    11 aa      2.41861        0.149271         1.06928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91461679     iterations=    14 aa      1.01715       -0.425027        -2.07269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63647388     iterations=     8 aa     -1.99253        -1.81301        -1.39072    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95320924     iterations=    11 aa     -1.61180         1.41731        0.264237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59374268     iterations=    18 aa      1.05071         1.88029        0.501439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29311566     iterations=    11 aa     0.623618       -0.109623        0.203159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59374268     iterations=    25 aa      2.07909        -1.32300        -1.30016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26242077     iterations=     8 aa     -2.55381         1.57702        0.188822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63647388     iterations=    13 aa     -1.10425        0.134742E-01     1.71479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55530252     iterations=    10 aa     -1.02528        0.958268        -2.07387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53821902     iterations=    16 aa    -0.985392        0.449786        -2.05795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63647388     iterations=    10 aa     0.421207         1.04487        -1.82573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41370898     iterations=     9 aa    -0.434335         1.48785         2.23143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29525917     iterations=    14 aa    -0.466496         2.25476        0.659275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29523978     iterations=    10 aa     0.699240        -1.90599         1.97560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55530252     iterations=    22 aa     0.422254         2.19183         1.13356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59607847     iterations=    11 aa    -0.385601         1.42147        0.504492    
guidesymopt> BEST orientation guidesym value     -20.95320924     for aa    -0.6780821179         2.046423110       -0.3555395854     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4132509     RMS=    0.7350084607E-02
guidesymcheck> mean and sd:         0.4426975254        0.3826866360 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4472705962        0.3978615108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.8026539326        2.0199167291       -3.5156342454
      38        1.8486006482        3.3035645217       -3.7594894737
guidesymcheck> suggest replacing atom       38 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47894 E=     -119.9027025778 steps=   79 RMS= 0.65066E-02                               t=     2895.8
guidesymcheck> suggest replacing atom       34 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47895 E=     -120.4465257624 steps=   77 RMS= 0.74958E-02                               t=     2895.8
guidesymcheck> new minimum improves the energy from     -120.4132509     to     -120.4465258    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47896 E=    -120.499511320084     steps=   70 RMS= 0.51963E-02 Markov E=    -120.446525762372     t=     2895.9
guidesymopt> initial guidesym value for identity orientation=    -20.17698724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90217495    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30124601     iterations=     9 aa     -2.14598         1.14030       -0.370457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25923332     iterations=    12 aa      1.71711         2.91039        0.193538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67748333     iterations=     8 aa     -1.87281       -0.656790        -1.65270    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05073506     iterations=    16 aa     -1.82419         1.12411        0.443960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28630603     iterations=    13 aa     0.162331       -0.716464        0.739488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41278919     iterations=    17 aa      1.45689        0.762871        -1.17968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60390845     iterations=     6 aa     0.208104         2.33901         1.22602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66232511     iterations=    11 aa     -2.10831        0.276600       -0.860480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28630603     iterations=     6 aa     -2.89284        0.503545         1.10032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30124601     iterations=    12 aa     -2.30920        0.670332       -0.181956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47506273     iterations=     6 aa     -1.13161        0.881218         2.34263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47544562     iterations=     9 aa    -0.180963       -0.810604         1.00698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53774090     iterations=     7 aa      1.65211        -2.07012        -1.53500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65891264     iterations=     8 aa    -0.772504        0.743884        0.274068E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66232511     iterations=     8 aa      1.14166        0.186131       -0.714173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45352696     iterations=    15 aa      1.50263        0.737129E-01    0.327402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38776085     iterations=     9 aa      1.71891         1.59977        -1.76645    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05073506     iterations=     9 aa     0.196323        -1.04700       -0.832651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61742402     iterations=    16 aa     -2.63934        -1.65148        -1.13826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28692012     iterations=     8 aa      1.75129        -1.43992       -0.576582    
guidesymopt> BEST orientation guidesym value     -21.05073506     for aa     -1.824191813         1.124110456        0.4439597524     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4995113     RMS=    0.5196263739E-02
guidesymcheck> mean and sd:         0.4403608954        0.3825137661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.0113359100        2.0113359100       -3.4203600707
guidesymcheck> mean and sd:         0.4249214516        0.3460990416 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47897 E=    -120.574794361916     steps=   73 RMS= 0.64188E-02 Markov E=    -120.499511320084     t=     2895.9
guidesymopt> initial guidesym value for identity orientation=    -20.11970611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67426567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31047104     iterations=    10 aa    -0.687259        0.877507        -1.35308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47970183     iterations=    17 aa     -1.12271        -1.55987         1.58462    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58093214     iterations=    17 aa     -2.31364        0.764501       -0.844185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33206217     iterations=    20 aa     -2.33390       -0.217702        -1.28360    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68688295     iterations=    11 aa    -0.943066        -2.21502        -1.09118    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99559943     iterations=    11 aa     -2.21830        0.541917        0.776450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67426567     iterations=    15 aa    -0.990452        -2.25315        -1.33727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33206217     iterations=    14 aa     0.201202E-01     1.11854        0.628327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52812477     iterations=    16 aa      2.53540        0.935759        0.905455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39640621     iterations=    17 aa    -0.868812         2.57522        0.905044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58951620     iterations=    10 aa    -0.102827E-01    -1.64623        0.371418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32357966     iterations=    10 aa    -0.275006        -1.22084         1.97609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16230866     iterations=    11 aa      1.47114        0.419790         1.34179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47970183     iterations=    15 aa     0.994141E-01    -2.48800         2.28778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23529690     iterations=     9 aa      2.99748       -0.173106       -0.688324E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67426567     iterations=    12 aa      2.17993       -0.238253        0.767373    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39640621     iterations=    11 aa      2.56643       -0.109915       -0.660031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21515755     iterations=    13 aa     0.872192         1.21434        0.628088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28709613     iterations=    12 aa     0.106189        -1.94177        0.937581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27691099     iterations=    10 aa     0.627629        -2.42992        -1.57225    
guidesymopt> BEST orientation guidesym value     -20.99559943     for aa     -2.218297085        0.5419168797        0.7764504370     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5747944     RMS=    0.6418771705E-02
guidesymcheck> mean and sd:         0.4542421941        0.3844564683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8498264856        1.8498264856       -3.5675859572
guidesymcheck> mean and sd:         0.4339346846        0.3432908182 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47898 E=    -119.714157225503     steps=  112 RMS= 0.69095E-02 Markov E=    -120.574794361916     t=     2896.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47899 E=    -120.744564989261     steps=  107 RMS= 0.58638E-02 Markov E=    -120.574794361916     t=     2896.1
guidesymopt> initial guidesym value for identity orientation=    -20.12341048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71603350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69923855     iterations=    11 aa      1.69386        -1.53471        0.261286E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06756158     iterations=    16 aa     -2.29159        -1.49323         1.45604    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06756158     iterations=    12 aa     0.441785       -0.878142       -0.288673    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06756158     iterations=     8 aa     -1.08377         1.87371       -0.113854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22500192     iterations=    14 aa     0.490959E-01    -3.01554       -0.793100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71603350     iterations=    15 aa     0.323096        -2.54567         1.05931    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06756158     iterations=    18 aa      3.44618       -0.176339        -1.43633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29229173     iterations=     8 aa      1.93843       -0.960167       -0.344398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49855933     iterations=    11 aa     0.225216         1.43121       -0.236658    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06756158     iterations=    11 aa      1.01113       -0.287242         1.22606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33332893     iterations=     9 aa     -2.50960         2.05878       -0.310077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49832461     iterations=    16 aa     -1.10816        -1.46597         1.66379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36839131     iterations=    12 aa    -0.146254        0.255417E-01   -0.972924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33531535     iterations=    10 aa     0.535684       -0.193048         1.05225    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55706634     iterations=    13 aa      1.82820        -1.38115        -1.34140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55706634     iterations=    19 aa     -1.21251        0.264444        -1.19918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20294653     iterations=     8 aa     0.309607        -1.02733        -2.44480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49832461     iterations=    17 aa      1.16774         1.44262         1.59501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71603350     iterations=    19 aa     0.800507        0.327598       -0.353898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33531535     iterations=     9 aa     0.482750       -0.273825        0.721205    
guidesymopt> BEST orientation guidesym value     -21.06756158     for aa      1.011132189       -0.2872417179         1.226060016     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7445650     RMS=    0.5863830403E-02
guidesymcheck> mean and sd:         0.4266543861        0.3730753578 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6068352577        1.6068352577       -3.1491701565
      38        1.6780814890        1.6780814890       -3.4751918202
guidesymcheck> suggest replacing atom       38 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47900 E=     -120.1256865762 steps=  123 RMS= 0.55394E-02                               t=     2896.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47901 E=     -119.6062742530 steps=   47 RMS= 0.72825E-02                               t=     2896.2
guidesymcheck> mean and sd:         0.4374715704        0.3799334235 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.8773167632        2.8642585156       -3.3826109356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47902 E=    -119.519970923578     steps=  101 RMS= 0.62767E-02 Markov E=    -120.744564989261     t=     2896.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47903 E=    -120.185074961420     steps=  120 RMS= 0.71906E-02 Markov E=    -120.744564989261     t=     2896.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47904 E=    -118.939205791184     steps=  123 RMS= 0.79002E-02 Markov E=    -120.744564989261     t=     2896.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47905 E=    -120.062899332865     steps=   96 RMS= 0.52876E-02 Markov E=    -120.744564989261     t=     2896.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47906 E=    -119.708890093286     steps=   91 RMS= 0.78985E-02 Markov E=    -120.744564989261     t=     2896.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47907 E=    -120.567169443902     steps=   76 RMS= 0.65170E-02 Markov E=    -120.744564989261     t=     2896.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47908 E=    -120.733102547619     steps=  106 RMS= 0.50772E-02 Markov E=    -120.744564989261     t=     2896.7
guidesymopt> initial guidesym value for identity orientation=    -20.34075561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38457749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85836006     iterations=    20 aa    -0.224448         1.09090        -1.06774    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38457749     iterations=    21 aa      1.30019        0.656550         2.54049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91646458     iterations=    10 aa     -2.20628        0.294230        -2.07530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78348334     iterations=     8 aa    -0.974528       -0.617577        0.179339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91646458     iterations=    10 aa      1.32969        0.938636        -1.18868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32117927     iterations=    15 aa     0.532313        -1.36962       -0.950788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57518121     iterations=    11 aa     0.961551         2.57746       -0.664565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77611466     iterations=    11 aa     0.313226        -2.33552        -2.21928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91646458     iterations=     7 aa     -1.11044        -1.28207       -0.772823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78348334     iterations=     8 aa    -0.306379        -1.25673         1.51974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91646458     iterations=     8 aa      1.49367        0.771017        -1.39688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50798302     iterations=    10 aa      1.13735        0.787101        0.851806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98000095     iterations=    18 aa     0.581369        -1.25544         2.25265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92061552     iterations=    14 aa     0.903653        0.239252E-01    -1.01685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73034356     iterations=    11 aa     0.602696        0.970475       -0.348872    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38457749     iterations=    10 aa     0.301794         2.20958       -0.842515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75661418     iterations=    15 aa    -0.723915        -3.05899       -0.445159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91646458     iterations=    11 aa    -0.927568         1.36009         1.26723    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38457749     iterations=    11 aa     0.618386       -0.830031        0.908810E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50798302     iterations=    13 aa     -1.47344         1.31053        -1.14071    
guidesymopt> BEST orientation guidesym value     -21.38457749     for aa     0.6183855103       -0.8300306178        0.9088104262E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7331025     RMS=    0.5077227550E-02
guidesymcheck> mean and sd:         0.4027928001        0.3062464859 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4092361814        0.3382202404 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7570395475        2.5725386641       -3.7307118442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47909 E=    -120.439040681568     steps=   68 RMS= 0.52135E-02 Markov E=    -120.733102547619     t=     2896.7
guidesymopt> initial guidesym value for identity orientation=    -20.31524310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72772924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54344820     iterations=    11 aa     0.159040       -0.114037         1.28104    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04367184     iterations=     7 aa     0.134378E-01    -1.21775         1.52203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75474073     iterations=     9 aa     0.731553         1.31835       -0.457090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81494568     iterations=    11 aa    -0.395596        -2.42606        0.842912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51516062     iterations=    13 aa      1.02103        0.677214       -0.113086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88984049     iterations=     9 aa    -0.707474        -2.28296        -1.22232    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32168617     iterations=    19 aa      1.15233       -0.199687         1.49097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28277292     iterations=    10 aa    -0.430728        -2.69105        -1.49502    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32168617     iterations=    14 aa      3.22740        0.218236        -1.64269    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32168617     iterations=    21 aa     0.658134       -0.820233        0.194697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69398092     iterations=    11 aa     0.783169       -0.135741        -1.55810    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32168617     iterations=    10 aa     -1.59818         1.37935        0.349550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26342782     iterations=    17 aa     -1.19183        0.352616E-01     2.49235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75474073     iterations=    12 aa     -1.84894        0.734320         2.12936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72772924     iterations=    17 aa      1.17254        -2.75398       -0.363974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04367184     iterations=    11 aa      1.84403        -1.90650        -1.60050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81649258     iterations=    10 aa    -0.871849        -2.46917       -0.906185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88984049     iterations=    13 aa     -1.06531        -1.20445         2.79663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50766349     iterations=     8 aa    -0.554481        -1.26093         1.45600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72772924     iterations=    15 aa    -0.273184       -0.115530E-02    0.167742    
guidesymopt> BEST orientation guidesym value     -21.32168617     for aa     0.6581336407       -0.8202328005        0.1946973689     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4390407     RMS=    0.5213502957E-02
guidesymcheck> mean and sd:         0.3974536031        0.3146865366 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4008652268        0.3338443581 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47910 E=    -119.036360545223     steps=   84 RMS= 0.77469E-02 Markov E=    -120.439040681568     t=     2896.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47911 E=    -119.992738774944     steps=   74 RMS= 0.76687E-02 Markov E=    -120.439040681568     t=     2896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47912 E=    -118.981191776218     steps=  110 RMS= 0.69656E-02 Markov E=    -120.439040681568     t=     2896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47913 E=    -120.469774690296     steps=   79 RMS= 0.71069E-02 Markov E=    -120.439040681568     t=     2897.0
guidesymopt> initial guidesym value for identity orientation=    -20.26729192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62296675    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32495226     iterations=    12 aa     0.772873       -0.709651        0.456913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29002155     iterations=    14 aa     0.291496        0.303642        -1.48474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69185555     iterations=    14 aa     0.220449        -2.46246       -0.577160    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32495226     iterations=     9 aa     -2.37625        -1.04766         1.46604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79712819     iterations=    13 aa      2.09373       -0.464694        0.684136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85165302     iterations=    12 aa    -0.518010         2.29239         1.21492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56718160     iterations=     8 aa     -2.75923       -0.346657        0.742513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56718160     iterations=     6 aa     0.204948       -0.551973       -0.473251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85165302     iterations=    13 aa      1.13962        -1.17486         2.77004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45365519     iterations=    10 aa     0.166976         1.31346         1.40156    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32495226     iterations=    12 aa     -2.34588       -0.350231E-01     1.13587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59909060     iterations=    10 aa    -0.385123        0.858398         2.41318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62296675     iterations=    14 aa    -0.833518         3.08955        0.400619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28339513     iterations=    10 aa     0.677661       -0.795422         1.88847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10345938     iterations=     8 aa     0.883795        -2.16958        -1.05185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76434311     iterations=     8 aa      1.30596        0.960252        -1.13579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62031260     iterations=    12 aa     -1.51845       -0.413446        0.168038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79712819     iterations=    10 aa      1.99155       -0.712133        0.537342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59909060     iterations=    23 aa     -2.00184         2.12289        -1.08766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69185555     iterations=     9 aa    -0.686297        0.350687        0.718670    
guidesymopt> BEST orientation guidesym value     -21.32495226     for aa     -2.376254146        -1.047660569         1.466039050     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4697747     RMS=    0.7106907965E-02
guidesymcheck> mean and sd:         0.4070732202        0.3778193155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.8905007634        1.8905007634       -3.5545799234
guidesymcheck> mean and sd:         0.3947645418        0.3310819365 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4839458230        1.4943084941       -3.6778875812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47914 E=    -120.629128130858     steps=   59 RMS= 0.56271E-02 Markov E=    -120.469774690296     t=     2897.0
guidesymopt> initial guidesym value for identity orientation=    -20.38690405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47874040    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48423331     iterations=    15 aa      1.19603         2.50967       -0.754850    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85538200     iterations=     9 aa     -1.45006        -1.01941        -1.10467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64153670     iterations=    20 aa     -2.19815       -0.361760       -0.845584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64153670     iterations=    15 aa     0.697671        0.768623       -0.102944    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89018959     iterations=    13 aa     0.122377E-01    0.778343        -1.39183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85538200     iterations=     9 aa      1.93551        0.142193E-01    -2.03663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62172301     iterations=     7 aa     -1.19155        0.129326        -2.41570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82348671     iterations=    12 aa     -1.09930        0.167936        -1.76552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68876082     iterations=    14 aa      1.70825        -1.14111        0.209838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68874300     iterations=    12 aa     0.137419        -2.21730        -2.27162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27047151     iterations=     9 aa     0.731433        -1.25548        0.610136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72179764     iterations=    11 aa     -1.24374        0.500612        -1.39090    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.48959340     iterations=    12 aa     0.669237       -0.730072        0.206614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68031589     iterations=    11 aa     -1.67788        -1.73696        0.440146E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71784640     iterations=    12 aa      1.70248         1.73510       -0.719269E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50686929     iterations=     9 aa     0.186310         1.19678       -0.384855    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89018959     iterations=     7 aa    -0.808084       -0.996318E-02     1.65632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24719868     iterations=    10 aa     -1.84201        -1.63390        0.691521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72193912     iterations=    10 aa     -1.58456        -1.62445        0.225037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71784640     iterations=     8 aa    -0.555711       -0.451919       -0.367149    
guidesymopt> BEST orientation guidesym value     -21.48959340     for aa     0.6692366798       -0.7300719463        0.2066138681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6291281     RMS=    0.5627089404E-02
guidesymcheck> mean and sd:         0.3943236212        0.3428925989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5879980442        1.5879980442       -3.4199005866
guidesymcheck> mean and sd:         0.4013723352        0.3509928804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5145910610        2.2140829369       -3.3553242133
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47915 E=    -119.694783740716     steps=  102 RMS= 0.49544E-02 Markov E=    -120.629128130858     t=     2897.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47916 E=    -120.628795778080     steps=   62 RMS= 0.74127E-02 Markov E=    -120.629128130858     t=     2897.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47917 E=    -120.725517038902     steps=   80 RMS= 0.67073E-02 Markov E=    -120.628795778080     t=     2897.2
guidesymopt> initial guidesym value for identity orientation=    -20.35049603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47165998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89621160     iterations=    12 aa      2.12186       -0.382036        0.677678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82755167     iterations=    10 aa    -0.784442         1.78995        -1.89889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76026902     iterations=     9 aa      1.78580        -1.53422         1.42654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28514861     iterations=    12 aa    -0.979481       -0.802425         1.56686    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71599832     iterations=    10 aa     0.722584        0.296817       -0.663456    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47165998     iterations=     7 aa    -0.500113         2.13988       -0.463028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83599928     iterations=    10 aa     -1.71123         2.19249        -1.25514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89578719     iterations=    20 aa    -0.334525        -1.04942        0.971920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44145303     iterations=     8 aa     -1.77785       -0.111187         2.56654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89621160     iterations=     9 aa      1.94012         1.79480         1.54376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31224809     iterations=    11 aa      1.00496        -1.15298        0.319031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88834334     iterations=    10 aa    -0.424032        0.620590       -0.117323    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83599928     iterations=     8 aa     0.854355       -0.683434        -2.26976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79817594     iterations=     9 aa      1.86294         2.31631        0.324220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89621160     iterations=     9 aa     0.787508         1.22262        -2.44520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54008109     iterations=    10 aa     0.724922         2.14497       -0.230994E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54008109     iterations=     8 aa     0.385833       -0.872132         1.34106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82755167     iterations=     6 aa     -1.03599        -1.34559         1.23236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83220697     iterations=    10 aa     -1.42242         1.08914         1.73806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88834334     iterations=    11 aa      2.60072        0.502076        0.931014    
guidesymopt> BEST orientation guidesym value     -21.47165998     for aa    -0.5001134992         2.139875577       -0.4630283549     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7255170     RMS=    0.6707278121E-02
guidesymcheck> mean and sd:         0.4151619030        0.3735554578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5560746986        1.5560746986       -3.5005742788
guidesymcheck> mean and sd:         0.3918118523        0.3346925005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47918 E=    -119.981043985823     steps=  111 RMS= 0.74560E-02 Markov E=    -120.725517038902     t=     2897.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47919 E=    -119.816627342305     steps=  118 RMS= 0.67203E-02 Markov E=    -120.725517038902     t=     2897.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47920 E=    -119.583005579584     steps=  130 RMS= 0.69292E-02 Markov E=    -120.725517038902     t=     2897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47921 E=    -120.152298062266     steps=   67 RMS= 0.69704E-02 Markov E=    -120.725517038902     t=     2897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47922 E=    -120.274581310052     steps=   90 RMS= 0.44767E-02 Markov E=    -120.725517038902     t=     2897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47923 E=    -119.459241121145     steps=   80 RMS= 0.73298E-02 Markov E=    -120.725517038902     t=     2897.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47924 E=    -120.769614390803     steps=   76 RMS= 0.75814E-02 Markov E=    -120.725517038902     t=     2897.6
guidesymopt> initial guidesym value for identity orientation=    -20.42242305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80432953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45174437     iterations=     7 aa      1.33604        0.247630        0.154614    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81219704     iterations=    11 aa      1.65623        0.258597       -0.115164    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54117795     iterations=     9 aa    -0.546062        -1.11182        -1.96378    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81219704     iterations=    24 aa     -1.46437       -0.135164       -0.226468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63145035     iterations=     8 aa    -0.535370       -0.925056         1.21612    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.54117795     iterations=    19 aa    -0.670858        -1.09403        -2.12330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90814853     iterations=     9 aa     0.357042E-01    0.792933        -1.34766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85205410     iterations=    29 aa     -2.23092         1.04951       -0.979374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85205410     iterations=     7 aa     0.702739        -1.15249        -2.81578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74898019     iterations=    10 aa     0.370561         1.98794         1.91610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85205410     iterations=    13 aa     0.459953E-01     1.04670         1.82708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81219704     iterations=    11 aa     0.774946         1.70336         1.33368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91619141     iterations=    13 aa      1.85369        0.981010       -0.268316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63145035     iterations=    13 aa      1.48062        -2.11488        -1.36692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60731093     iterations=    10 aa     -1.93087         2.20356         1.04005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85263527     iterations=     8 aa     -1.11457       -0.950595         2.53910    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89266984     iterations=    13 aa     0.254556        -1.72526        0.540443    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54117795     iterations=     8 aa     0.712914       -0.736784        0.235512    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.54117795     iterations=    11 aa      1.08730       -0.226326         1.31397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52455779     iterations=    18 aa    -0.898397E-01   -0.490675E-01    0.608865    
guidesymopt> BEST orientation guidesym value     -21.54117795     for aa    -0.5460617377        -1.111817334        -1.963777002     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7696144     RMS=    0.7581412342E-02
guidesymcheck> mean and sd:         0.3686863468        0.2981812153 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3794225711        0.3437163777 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6160208172        2.5077535574       -3.3863312683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47925 E=    -120.443079044627     steps=   71 RMS= 0.78628E-02 Markov E=    -120.769614390803     t=     2897.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47926 E=    -120.027129091787     steps=  113 RMS= 0.77259E-02 Markov E=    -120.769614390803     t=     2897.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47927 E=    -120.361053257096     steps=  148 RMS= 0.69796E-02 Markov E=    -120.769614390803     t=     2897.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47928 E=    -120.759947095127     steps=   66 RMS= 0.72326E-02 Markov E=    -120.769614390803     t=     2897.9
guidesymopt> initial guidesym value for identity orientation=    -20.47364573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84950264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93106737     iterations=    14 aa    -0.484367         2.32484         1.19324    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93106737     iterations=    10 aa     -1.15121        0.654593        -2.17297    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93106737     iterations=    19 aa     0.675551        -1.23399         2.40113    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56027418     iterations=    11 aa     0.909907         2.18387        -1.14614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66446384     iterations=    18 aa     0.835650         2.50256       -0.560414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57272231     iterations=    11 aa    -0.103824        0.189044E-01   -0.815295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50924681     iterations=     9 aa    -0.774502         2.77517       -0.643698E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84863199     iterations=     7 aa     -1.33242        0.935032        -1.31543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84863199     iterations=    20 aa      1.30945         1.11229        0.735085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90247219     iterations=    22 aa     0.630012        0.641255        0.505232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84950264     iterations=    13 aa      1.80776        -2.18440       -0.452019E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44753343     iterations=    14 aa    -0.556758         2.18144        -1.54040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90247219     iterations=     8 aa     -2.31840        0.538836       -0.773808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93106737     iterations=    13 aa      1.14702         1.78264        0.348777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66446384     iterations=    17 aa     0.201900E-01   -0.622952       -0.753303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93106737     iterations=    16 aa     -1.15103        0.655930        -2.17455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50924681     iterations=    19 aa    -0.173337       -0.263548        -2.03295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89285646     iterations=    12 aa     0.777597        -2.30332       -0.307157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87368846     iterations=    18 aa    -0.279582        -2.30881        -1.08875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90247219     iterations=     6 aa     -2.29262        0.751173       -0.855223    
guidesymopt> BEST orientation guidesym value     -21.56027418     for aa     0.9099066886         2.183873721        -1.146137378     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7599471     RMS=    0.7232640266E-02
guidesymcheck> mean and sd:         0.3818083682        0.3596234074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7051573656        1.7051573656       -3.4161506268
guidesymcheck> mean and sd:         0.3695392675        0.3136867835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3863067701        1.4080303040       -3.4755288897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47929 E=    -119.736446866190     steps=  102 RMS= 0.72065E-02 Markov E=    -120.759947095127     t=     2898.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47930 E=    -119.705681287907     steps=   70 RMS= 0.63649E-02 Markov E=    -120.759947095127     t=     2898.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47931 E=    -120.684105488681     steps=  115 RMS= 0.52741E-02 Markov E=    -120.759947095127     t=     2898.1
guidesymopt> initial guidesym value for identity orientation=    -20.40252757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78700380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53531729     iterations=    17 aa      1.82170        -1.06722        0.231053    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81856863     iterations=    13 aa     0.579567        0.636000        0.127861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34137308     iterations=    12 aa     0.830683E-01    -1.46831        0.121475    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18391348     iterations=    19 aa     -1.98699        0.839906        0.669913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81856863     iterations=    11 aa     0.211851        0.880679         1.06791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78700380     iterations=    21 aa    -0.936755       -0.383297       -0.699129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53531729     iterations=    18 aa     -2.05413        -1.92209        -1.60101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53531729     iterations=    17 aa     -1.13127       -0.188514E-01     1.33317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15896310     iterations=    12 aa     0.472877        0.996354         2.41567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30381443     iterations=    14 aa     0.993406         2.08073        -1.87443    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18391348     iterations=    17 aa      1.29193        0.312739         2.11934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22620712     iterations=     6 aa      1.20980         2.46863        0.393729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71485886     iterations=    28 aa      1.79134        -1.72537        -1.54450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53531729     iterations=    16 aa      2.15762       -0.313564        0.681298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78700380     iterations=    10 aa     0.407782         2.20252        0.699618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78700380     iterations=     8 aa     -1.17815         2.26042         1.31771    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18391348     iterations=    17 aa    -0.385534         2.09129       -0.515568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81856863     iterations=    18 aa     0.960199       -0.712185        -2.57013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44747071     iterations=    10 aa      1.82508       -0.194407       -0.187442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81856863     iterations=     7 aa     -2.41125        0.854410        -1.04754    
guidesymopt> BEST orientation guidesym value     -21.18391348     for aa     -1.986991230        0.8399057378        0.6699129537     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6841055     RMS=    0.5274103089E-02
guidesymcheck> mean and sd:         0.3790337918        0.3298047532 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.5319600096        1.5319600096       -3.5148799601
      37        1.5386094803        1.5386094803       -3.2099807246
guidesymcheck> suggest replacing atom       37 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47932 E=     -120.1370440549 steps=  100 RMS= 0.68580E-02                               t=     2898.2
guidesymcheck> suggest replacing atom       29 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47933 E=     -120.4168834982 steps=   83 RMS= 0.77984E-02                               t=     2898.2
guidesymcheck> mean and sd:         0.3878306430        0.3369133547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6109974392        1.9760642430       -3.1665389318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47934 E=    -119.219098470206     steps=  104 RMS= 0.78018E-02 Markov E=    -120.684105488681     t=     2898.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47935 E=    -120.518058007535     steps=  108 RMS= 0.63615E-02 Markov E=    -120.684105488681     t=     2898.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47936 E=    -120.641426394623     steps=  102 RMS= 0.58284E-02 Markov E=    -120.684105488681     t=     2898.4
guidesymopt> initial guidesym value for identity orientation=    -20.44217311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48772431    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93450767     iterations=     9 aa      1.59341         2.12017        -1.36734    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93450767     iterations=    18 aa     -1.27323         1.77143       -0.150630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10548402     iterations=    14 aa      1.10324        0.839713         1.14436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99240485     iterations=     7 aa     0.438506       -0.401951        -1.26882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58448486     iterations=    18 aa     0.863042       -0.753900         2.49537    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93450767     iterations=    13 aa     0.998835       -0.212870         1.11068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58448486     iterations=     8 aa     0.475447       -0.871465         1.86314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73280651     iterations=    17 aa     0.747434        0.661759       -0.235442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73280651     iterations=     9 aa      1.05811        0.176231        -1.25345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56308649     iterations=    12 aa    -0.168197        0.167202        -1.41002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22743303     iterations=    12 aa    -0.224785        0.692469         2.18553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06427206     iterations=     9 aa    -0.358361        0.861080        0.528008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70671714     iterations=    12 aa     0.291392        -1.12034         1.89536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58448486     iterations=     8 aa    -0.946247       -0.165595        -1.67351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47513101     iterations=     7 aa     0.260350        0.330453        -2.19729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10921646     iterations=    10 aa     0.273718         1.61665         2.43940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49380585     iterations=    14 aa      1.15787        -1.81431        -1.67091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34744496     iterations=     9 aa     0.850048         1.50214       -0.842945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49380585     iterations=     9 aa      1.78129       -0.422661E-01   -0.375673    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93450767     iterations=    15 aa      1.12839        0.422843         2.12416    
guidesymopt> BEST orientation guidesym value     -20.93450767     for aa      1.593410325         2.120172314        -1.367343795     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6414264     RMS=    0.5828400369E-02
guidesymcheck> mean and sd:         0.4221232797        0.3278189235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4303177961        1.4303177961       -3.7804745623
guidesymcheck> mean and sd:         0.4049280584        0.3025403288 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47937 E=    -120.295459979416     steps=  100 RMS= 0.66991E-02 Markov E=    -120.641426394623     t=     2898.5
guidesymopt> initial guidesym value for identity orientation=    -20.20729540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04160231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04160231     iterations=    14 aa      1.79037         1.93660        -1.45979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44566683     iterations=    12 aa      2.05847        -1.65152        -1.42903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31890960     iterations=     8 aa     -1.37598        -1.04753        0.784612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36341751     iterations=    11 aa    -0.997199        0.207654E-01    -1.97899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44566683     iterations=    21 aa     0.891587         1.98567        0.464799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40399381     iterations=    13 aa    -0.691500        0.727591       -0.214976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40399381     iterations=    13 aa     -1.02826       -0.972327         2.56688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44566683     iterations=    12 aa    -0.885602         1.45641        -3.05097    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32904121     iterations=    15 aa     -1.33154         1.03124        -2.14267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88365966     iterations=    10 aa      1.70950         1.05308         1.75169    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06501957     iterations=    17 aa     -1.00093        -1.02743        -2.77621    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06501957     iterations=    10 aa    -0.226264         2.28582       -0.755757    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06501957     iterations=    12 aa     0.828343       -0.490916        0.455217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43101154     iterations=     8 aa      1.64819       -0.743995       -0.619095    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06501957     iterations=    28 aa    -0.629461        -1.09577        -2.36353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45785534     iterations=    19 aa      1.80619       -0.695519         1.82001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23850073     iterations=    10 aa    -0.769392         1.40204         2.09469    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06501957     iterations=     9 aa      1.53047         2.17760        -1.35551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23850073     iterations=    21 aa    -0.827539        -1.71825        0.416411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63025616     iterations=    22 aa     -1.47803        -2.87454       -0.372073    
guidesymopt> BEST orientation guidesym value     -21.06501957     for aa    -0.6294612372        -1.095768065        -2.363531810     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2954600     RMS=    0.6699068045E-02
guidesymcheck> mean and sd:         0.3913937450        0.3427171794 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.4750035518        1.4750035518       -3.0947582103
      25        1.6193867352        1.6193867352       -2.8870969235
guidesymcheck> suggest replacing atom       25 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47938 E=     -120.3388203868 steps=   69 RMS= 0.53197E-02                               t=     2898.6
guidesymcheck> suggest replacing atom       24 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47939 E=     -119.5286923659 steps=   74 RMS= 0.75802E-02                               t=     2898.6
guidesymcheck> mean and sd:         0.3846490504        0.3205613405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.6380004989        3.2573872341       -3.0207280882
guidesymcheck> new minimum improves the energy from     -120.2954600     to     -120.3388204    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47940 E=    -119.574383072614     steps=  179 RMS= 0.72465E-02 Markov E=    -120.338820386807     t=     2898.7
guidesymopt> initial guidesym value for identity orientation=    -20.27797090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36971095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53780847     iterations=     9 aa      2.36039         1.55382        0.965155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64312166     iterations=    10 aa     -1.32258       -0.425215E-01     1.47806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47359170     iterations=    17 aa    -0.959078       -0.180188        -1.64149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53593152     iterations=     8 aa     0.476150        0.577526        0.975337E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35430008     iterations=     9 aa    -0.591653E-01     1.44466        -1.91652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58063235     iterations=    24 aa    -0.811351        0.397134        0.498659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91594002     iterations=     9 aa     0.534673         1.31482       -0.362422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80139064     iterations=    12 aa    -0.251930        0.118787       -0.338437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91594002     iterations=    10 aa     0.344995         1.36813       -0.132104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38649824     iterations=    12 aa     0.385018        0.782768       -0.140861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37783915     iterations=    15 aa     0.668835         1.69579       -0.956592    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36971095     iterations=    16 aa    -0.796135        -1.05445        -2.51502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46496814     iterations=     8 aa    -0.270031        -2.67035        -1.07344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91594002     iterations=    26 aa     -1.76267       -0.839455        -1.35949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55653165     iterations=    11 aa      2.39849        -1.94813         1.24136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69456032     iterations=    11 aa     0.579791         1.90189         1.65896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64312166     iterations=    11 aa     -1.14363        -1.59299         2.85796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69456032     iterations=    11 aa      1.37875         1.03537        0.786609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53593152     iterations=    21 aa     -1.90223        -1.46298       -0.163592    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36971095     iterations=    17 aa      3.57048       -0.110489        -1.30774    
guidesymopt> BEST orientation guidesym value     -21.36971095     for aa    -0.7961353837        -1.054447677        -2.515016438     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3388204     RMS=    0.7246512285E-02
guidesymcheck> mean and sd:         0.3650875068        0.3289191620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6639982772        1.6639982772       -3.1408639447
guidesymcheck> mean and sd:         0.3636111864        0.2988286487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4560313436        1.4875506614       -3.1280022020
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47941 E=    -119.162494144767     steps=  107 RMS= 0.56541E-02 Markov E=    -120.338820386807     t=     2898.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47942 E=    -120.336148330784     steps=   59 RMS= 0.69915E-02 Markov E=    -120.338820386807     t=     2898.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47943 E=    -119.898529858330     steps=  106 RMS= 0.74718E-02 Markov E=    -120.336148330784     t=     2898.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47944 E=    -119.977852846706     steps=   59 RMS= 0.75750E-02 Markov E=    -120.336148330784     t=     2898.9
guidesymopt> initial guidesym value for identity orientation=    -20.38759785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47419756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71697428     iterations=    10 aa    -0.200125        0.141612       -0.245935    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47419756     iterations=    14 aa     0.695259         2.38654        -1.13634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68919243     iterations=     7 aa    -0.976507        -1.93894         1.43045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63855282     iterations=    16 aa    -0.111733        -2.47561       -0.926415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54683715     iterations=     9 aa      1.03121        0.387119E-01    -1.53308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43500532     iterations=    10 aa      2.08846        -1.06893        -1.87114    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.47419756     iterations=    15 aa     -2.25660        0.324683        0.660055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62477005     iterations=     9 aa    -0.401520         1.42012         1.62186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33246033     iterations=     6 aa    -0.582282        -1.49990         2.15229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54683715     iterations=    17 aa    -0.606246        -2.17639        0.468060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53360497     iterations=     8 aa      2.56416        0.914466E-01    0.641286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74949197     iterations=    12 aa     -1.49504       -0.134069       -0.425256E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54683715     iterations=    12 aa     -1.17800        -1.88449        0.156847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53999001     iterations=     9 aa      2.36120       -0.196265        0.365104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62121361     iterations=    10 aa      1.72931         1.25152       -0.273798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57917742     iterations=    12 aa     -1.25449        0.155786         1.19185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38905755     iterations=     7 aa     0.907616        0.248701        -1.85773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71697428     iterations=    10 aa      2.77483         1.05528        0.275426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81913540     iterations=    19 aa     0.688600         1.22420       -0.558088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81913540     iterations=     8 aa     -2.25651       -0.134828E-01    -1.83496    
guidesymopt> BEST orientation guidesym value     -21.47419756     for aa     0.6952588767         2.386538099        -1.136344457     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9778528     RMS=    0.7574979421E-02
guidesymcheck> mean and sd:         0.3514082231        0.2789422898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2818046665        1.2818046665       -3.7996750717
guidesymcheck> mean and sd:         0.3665906505        0.3014562802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.3988594310        1.8846948181       -3.5769537605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47945 E=    -119.893386820695     steps=  134 RMS= 0.56388E-02 Markov E=    -119.977852846706     t=     2899.0
guidesymopt> initial guidesym value for identity orientation=    -20.23514439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96335280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93667852     iterations=    19 aa     -1.94234         1.13794        0.138594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30489414     iterations=    10 aa    -0.455533        0.704561         1.19245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93667852     iterations=    16 aa     0.932685        0.770074         2.46090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58625859     iterations=    11 aa     -2.41679        -1.70272       -0.347016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93667852     iterations=    12 aa     -1.37813        -2.64182         1.40604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49775639     iterations=     9 aa     0.590212        -2.51236       -0.312365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64828775     iterations=    17 aa     0.494537        -1.67074        -2.08605    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96335280     iterations=     8 aa     0.126370         1.06565         1.02421    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96335280     iterations=     7 aa    -0.357513E-01    -2.22311        0.769471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29673268     iterations=    22 aa      1.86863       -0.168311        -1.12896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64828775     iterations=    12 aa     -1.59918       -0.923335        0.723739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39019497     iterations=    13 aa     -2.05399        0.709090         1.18506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80953505     iterations=    14 aa      1.54818        0.617290        0.392107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69613004     iterations=    15 aa      1.10391         1.05834        -1.06962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50501111     iterations=    21 aa    -0.868873         3.09755        0.384430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64828775     iterations=    14 aa    -0.549230        -2.15264         1.72470    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96335280     iterations=    10 aa      1.06351        0.250407        -1.19204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50501111     iterations=    14 aa    -0.255746        0.284662E-01    0.179379E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87895651     iterations=    10 aa     0.693943       -0.785448       -0.317594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87895651     iterations=     6 aa     -2.07870        -1.35398         1.35262    
guidesymopt> BEST orientation guidesym value     -20.96335280     for aa      1.063511771        0.2504069093        -1.192036322     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8933868     RMS=    0.5638790752E-02
guidesymcheck> mean and sd:         0.4741349407        0.3180006027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4470050795        1.4470050795       -3.5308931500
guidesymcheck> mean and sd:         0.4635213062        0.3114040711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47946 E=    -120.156503000068     steps=  103 RMS= 0.64643E-02 Markov E=    -119.893386820695     t=     2899.1
guidesymopt> initial guidesym value for identity orientation=    -20.03315724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68535672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38464534     iterations=    18 aa     -1.25370        -2.09639        0.561362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62283375     iterations=     8 aa    -0.871148       -0.388726       -0.549208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24108981     iterations=     9 aa      2.36464        0.463176         1.86138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38314044     iterations=    12 aa      1.09775        -1.20762         1.16348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67421992     iterations=    13 aa      1.00374         1.17349         1.43028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09381570     iterations=    22 aa     -2.15052         1.09002         1.92559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96736331     iterations=     7 aa    -0.720297         2.21996        0.384536    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68535672     iterations=    14 aa     -2.26626       -0.737012        0.993877    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68535672     iterations=    14 aa     0.200969        -1.03327        -1.39862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67421992     iterations=    15 aa    -0.485191         2.16655        -1.78779    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72245202     iterations=    14 aa     0.187486        -2.26269        0.778578    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23534498     iterations=     8 aa      1.68089         2.17921         1.01619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24108981     iterations=     8 aa    -0.703618         1.13342        0.480852    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72245202     iterations=    15 aa     -1.12657        -1.84265        0.740160E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62283375     iterations=     9 aa    -0.682021         2.40594         1.15016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59939900     iterations=    14 aa     -2.35307        0.109015        0.781276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18776557     iterations=    14 aa      2.40111         1.52829        0.259175    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68535672     iterations=     8 aa     -2.14006        0.556773        0.406093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45275060     iterations=     7 aa    -0.230920        0.667034         1.74307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33036117     iterations=    11 aa      1.89681       -0.819617E-01   -0.656769    
guidesymopt> BEST orientation guidesym value     -20.72245202     for aa     0.1874857943        -2.262686589        0.7785782677     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1565030     RMS=    0.6464260974E-02
guidesymcheck> mean and sd:         0.4909050939        0.3758872568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7160267647        1.7160267647       -3.1968414221
guidesymcheck> mean and sd:         0.5007603595        0.3898861961 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47947 E=    -119.497587556050     steps=   87 RMS= 0.76679E-02 Markov E=    -120.156503000068     t=     2899.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47948 E=    -120.104823401964     steps=  120 RMS= 0.57775E-02 Markov E=    -120.156503000068     t=     2899.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.87018935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83260574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49284227     iterations=    14 aa     0.102942         1.17947        -1.68420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97839517     iterations=    11 aa    -0.313707         1.35997        -1.45165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20824148     iterations=    11 aa      1.95095        -1.06551        -1.14592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97839517     iterations=     7 aa      1.90641        0.868401         1.20537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75630232     iterations=    11 aa     -1.91921         1.09591        0.173583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45350076     iterations=     7 aa    -0.217588        -2.40855       -0.563737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42110070     iterations=    10 aa    -0.699493         1.88996        -1.78310    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83260574     iterations=    15 aa      1.11499        0.653094E-01    -1.61512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45350076     iterations=    10 aa      1.34307        -1.92478        0.111285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75630232     iterations=    10 aa    -0.229576        -1.11598        -2.00547    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77330527     iterations=    10 aa     -2.32030        0.228861        0.787346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75630232     iterations=    14 aa     0.804855       -0.484734        0.245448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09804853     iterations=    15 aa    -0.149987E-01   -0.439854         2.38898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49284227     iterations=    13 aa    -0.229100        -2.31318        -1.06983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75630232     iterations=    20 aa     0.992215       -0.622348E-01     1.12868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38930397     iterations=     8 aa     0.829816        -2.47956         1.60994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75630232     iterations=    18 aa     0.976650        0.834376         2.49304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20758851     iterations=    13 aa    -0.165243         3.28306       -0.318543    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83260574     iterations=    13 aa     0.494262        0.854074        0.181730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07503835     iterations=     8 aa     -2.70906        -1.39834        0.364222    
guidesymopt> BEST orientation guidesym value     -20.83260574     for aa     -2.315591730       -0.2190952313       -0.9403117334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1048234     RMS=    0.5777505770E-02
guidesymcheck> mean and sd:         0.4469232656        0.3196962877 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4698249273        0.3731180955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47949 E=    -120.249161514918     steps=  117 RMS= 0.61536E-02 Markov E=    -120.104823401964     t=     2899.4
guidesymopt> initial guidesym value for identity orientation=    -19.92200971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73482326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98071267     iterations=     7 aa     0.576730        -2.36944        0.667940E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10020707     iterations=     6 aa      1.50347        -2.40934       -0.946929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24318228     iterations=    23 aa     -1.16771        -1.07092       -0.915910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93099655     iterations=    13 aa    -0.404826        0.286779         1.41031    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80367371     iterations=    27 aa      1.00305        0.163181         1.66938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24318228     iterations=     9 aa      2.03242        0.868031E-01    -1.83635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17413856     iterations=    14 aa    -0.329201        -1.10777       -0.369579    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80367371     iterations=    16 aa     0.646651       -0.613408       -0.337935E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30584985     iterations=     8 aa     -1.26555       -0.445238         1.68867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24318228     iterations=     6 aa     0.571921E-01     1.63843        0.332897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73482326     iterations=    12 aa    -0.220140        -2.25412        0.640802    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80367371     iterations=    17 aa     0.666992         2.43727        -1.07408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23029761     iterations=     8 aa    -0.437965       -0.873016         1.21438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18007698     iterations=     7 aa     0.177037       -0.222121         1.17278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32926833     iterations=    10 aa     0.823772E-01     3.31072       -0.249374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31529916     iterations=     6 aa     -1.37633       -0.605548       -0.120286    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80367371     iterations=    25 aa     -1.95485         1.13518        0.230165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31529916     iterations=     7 aa     -1.17511         2.01758         2.17897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08696997     iterations=     6 aa     0.124144        -1.75209       -0.817107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05614790     iterations=     7 aa    -0.388630        0.548115        0.293267E-01
guidesymopt> BEST orientation guidesym value     -20.80367371     for aa     0.6466506193       -0.6134077224       -0.3379350130E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2491615     RMS=    0.6153622225E-02
guidesymcheck> mean and sd:         0.4800539290        0.3784871919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6543102532        1.6543102532       -3.3370962905
guidesymcheck> mean and sd:         0.4980139764        0.4408438013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.0541233561        3.5663726036       -3.0953780312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47950 E=    -119.207872241806     steps=  169 RMS= 0.67835E-02 Markov E=    -120.249161514918     t=     2899.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47951 E=    -119.701548277658     steps=   72 RMS= 0.75184E-02 Markov E=    -120.249161514918     t=     2899.6
guidesymopt> initial guidesym value for identity orientation=    -20.29957520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19961690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45064540     iterations=    15 aa     -1.89954         1.75198         1.32408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14663583     iterations=    10 aa     -2.10621        0.806244        0.358893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83927615     iterations=     8 aa     0.856949E-01     2.24528        -1.08226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43031289     iterations=    14 aa      2.38358       -0.242181        0.308042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81277021     iterations=    28 aa      2.33494        0.392725         1.17949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14663583     iterations=    10 aa     -1.86151         1.23431        0.121208    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19961690     iterations=     7 aa      1.19240       -0.578465        -2.43518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81277021     iterations=     6 aa      2.33511        0.715021         1.29616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41173520     iterations=    10 aa    -0.780790         1.56221         1.11619    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19961690     iterations=    11 aa     0.199958        0.991672        0.847299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41173520     iterations=     9 aa     -1.16640         1.42232         1.43263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16499918     iterations=     8 aa      2.63378        0.334153        0.426795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45064540     iterations=     9 aa     -1.23877        0.211716        -2.25257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31503724     iterations=    22 aa     -1.53114       -0.680188        -2.67672    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19961690     iterations=    11 aa     -2.33821       -0.909437E-01   -0.952751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59651044     iterations=     6 aa      1.58336        -2.62505        0.293028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53531759     iterations=    13 aa    -0.522004        -1.96738         1.78859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35905668     iterations=    10 aa     -1.40850         1.17363       -0.823984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42648249     iterations=    17 aa     0.728438E-01    -1.80385         1.74436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49075144     iterations=     8 aa    -0.398334       -0.915593         1.32697    
guidesymopt> BEST orientation guidesym value     -21.19961690     for aa     0.1999581225        0.9916719149        0.8472990696     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7015483     RMS=    0.7518404415E-02
guidesymcheck> mean and sd:         0.4224856012        0.3583365590 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.5458147013        1.5458147013       -3.6676765165
      17        1.6992504328        1.6992504328       -2.8396626420
guidesymcheck> suggest replacing atom       17 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47952 E=     -119.0913113139 steps=   68 RMS= 0.72473E-02                               t=     2899.6
guidesymcheck> suggest replacing atom        4 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47953 E=     -120.2477004024 steps=   97 RMS= 0.75272E-02                               t=     2899.7
guidesymcheck> mean and sd:         0.4148068267        0.3158192843 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.3943220947        2.7404884053       -3.8025425624
guidesymcheck> new minimum improves the energy from     -119.7015483     to     -120.2477004    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47954 E=    -120.042608224790     steps=  136 RMS= 0.77401E-02 Markov E=    -120.247700402372     t=     2899.8
guidesymopt> initial guidesym value for identity orientation=    -20.10983846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81080640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81080640     iterations=    21 aa     0.359263        -2.30510        0.871639    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80883427     iterations=    19 aa     0.261729       -0.904171        -1.04736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52343005     iterations=    12 aa    -0.715497       -0.473605       -0.356020    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80883427     iterations=    18 aa     -1.81989        -2.20729         1.37221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38567082     iterations=     7 aa    -0.686348         1.97187        -1.84285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52343005     iterations=    21 aa     0.581214       -0.986923         2.44653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13247333     iterations=     9 aa    -0.694850         3.09583        0.313985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34456647     iterations=     9 aa     0.624818        0.330547         1.86466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52343005     iterations=    11 aa    -0.743645E-01   -0.923429         1.33795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19979412     iterations=     7 aa     -3.03059        0.749780        0.522899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38567082     iterations=    16 aa      1.26687        0.882310        0.866755    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80883427     iterations=    12 aa     0.201694       -0.932222        -1.17408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12075694     iterations=     7 aa    -0.320268        0.958861        -2.95311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52343005     iterations=    17 aa     -2.05717         2.01120         1.30722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24594025     iterations=    11 aa      2.21771       -0.580826        -2.17038    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81080640     iterations=    11 aa     -1.76910        -1.31142       -0.320379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34435692     iterations=    11 aa     0.176603       -0.991658         1.26653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12075694     iterations=    12 aa    -0.674773        0.133074       -0.974490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39114383     iterations=    13 aa     -1.97137        -2.10523       -0.166368E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81080640     iterations=    11 aa     -1.89946         2.31799        -1.51274    
guidesymopt> BEST orientation guidesym value     -20.81080640     for aa     -1.769099766        -1.311422692       -0.3203793365     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2477004     RMS=    0.7740102735E-02
guidesymcheck> mean and sd:         0.4621666304        0.3112602901 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4484424096        0.3116201598 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.5112252452        1.9080564749       -3.0394925030
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47955 E=    -120.248885725606     steps=   64 RMS= 0.65968E-02 Markov E=    -120.247700402372     t=     2899.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47956 E=    -120.247928976705     steps=   72 RMS= 0.79808E-02 Markov E=    -120.248885725606     t=     2899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47957 E=    -120.247182681820     steps=   68 RMS= 0.75996E-02 Markov E=    -120.248885725606     t=     2899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47958 E=    -119.953484147696     steps=  132 RMS= 0.73940E-02 Markov E=    -120.247182681820     t=     2900.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47959 E=    -120.281751929054     steps=   68 RMS= 0.77061E-02 Markov E=    -120.247182681820     t=     2900.0
guidesymopt> initial guidesym value for identity orientation=    -20.13477075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80974514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45993285     iterations=     7 aa      2.36274        -1.17180        -1.13223    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80974514     iterations=    12 aa     -2.20829       -0.625428       -0.752196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46943766     iterations=     7 aa     -2.44527        -1.53835       -0.119713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33186703     iterations=     9 aa    -0.957179         1.72555        -1.63249    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40498450     iterations=     8 aa      1.03014         1.33205        0.648738    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81309165     iterations=    12 aa     0.644034       -0.602807       -0.274359E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40498450     iterations=    14 aa     0.133973        -1.80921         1.78790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45993285     iterations=    17 aa     -1.21797         2.36090         1.15269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34715097     iterations=     9 aa    -0.716454        -1.85392         2.92738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20005361     iterations=    10 aa     0.208374        -1.49978        0.976309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72388847     iterations=    11 aa    -0.945421        0.678307         2.32332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72388847     iterations=     8 aa    -0.556430        0.850567         1.66470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80974514     iterations=     8 aa      1.18527       -0.811531        -2.77814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21142419     iterations=    12 aa    -0.273077        -1.48946        0.129339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45993285     iterations=    15 aa      1.80638         1.41009       -0.118730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40498450     iterations=     9 aa     -1.56859        0.274260        -1.04776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17563976     iterations=    18 aa     0.764376E-01   -0.336160         1.06163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33186703     iterations=    12 aa      1.31052        0.785080        0.759526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20005361     iterations=    11 aa     -1.82841        0.488337        -2.11784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21519988     iterations=     8 aa    -0.940674        0.532909        -1.29327    
guidesymopt> BEST orientation guidesym value     -20.81309165     for aa     0.6440340886       -0.6028074064       -0.2743593882E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2817519     RMS=    0.7706091872E-02
guidesymcheck> mean and sd:         0.4832079023        0.3811027378 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5135326516        0.4784650094 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        2.2353769586        2.8710806995       -3.4167253572
      43        2.3884568607        3.9368690971       -3.1710931743
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47960 E=     -119.8637638677 steps=   72 RMS= 0.66305E-02                               t=     2900.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47961 E=     -119.5794350961 steps=   43 RMS= 0.77606E-02                               t=     2900.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47962 E=    -119.768325193724     steps=  121 RMS= 0.72134E-02 Markov E=    -120.281751929054     t=     2900.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47963 E=    -119.137108729231     steps=   76 RMS= 0.63878E-02 Markov E=    -120.281751929054     t=     2900.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47964 E=    -119.961773929222     steps=   61 RMS= 0.68524E-02 Markov E=    -120.281751929054     t=     2900.3
guidesymopt> initial guidesym value for identity orientation=    -20.00826194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88690387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18396458     iterations=    11 aa    -0.147091       -0.730895E-01    0.370158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35814331     iterations=    10 aa     -2.56025       -0.803183        0.729738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23944670     iterations=    10 aa      3.09385       -0.182293E-01   -0.394490    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88690387     iterations=    10 aa     -2.48462       -0.966595E-01    -1.07280    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49722425     iterations=    12 aa      1.78589        -2.28416        0.880640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43592306     iterations=     8 aa      2.42367       -0.555476        -1.29261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63378858     iterations=    11 aa     -1.02971        0.253827         1.05166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35418405     iterations=     5 aa    -0.418831E-01    -1.75477         1.67170    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88690387     iterations=     7 aa     -1.93228        -1.22756       -0.577451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52861323     iterations=    11 aa      2.02562        0.715586         1.11159    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88690387     iterations=    11 aa     -2.53189        0.132749        -1.14475    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59835082     iterations=    12 aa    -0.446229       -0.731698        0.468897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52861323     iterations=    11 aa    -0.549065E-01     1.37057        -1.70924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35814331     iterations=     9 aa     0.112728       -0.692745        -1.44463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20634157     iterations=    13 aa     0.276112E-01    -1.48000         2.71033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52861323     iterations=     8 aa     -1.12349        -1.03996         2.19545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38289595     iterations=    14 aa    -0.425153         1.71464       -0.827816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18396458     iterations=     8 aa    -0.165869        0.406257E-01    -1.02936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49722425     iterations=     7 aa      1.23984        -2.51270        0.799910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16463501     iterations=     7 aa     -1.30887       -0.636343E-01    0.236048    
guidesymopt> BEST orientation guidesym value     -20.88690387     for aa     -2.484621931       -0.9665948590E-01    -1.072801446     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9617739     RMS=    0.6852425360E-02
guidesymcheck> mean and sd:         0.4924403657        0.3648715031 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4884488685        0.3774581974 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7846603137        2.3873086725       -3.1766133888
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47965 E=    -119.697533036197     steps=  149 RMS= 0.72695E-02 Markov E=    -119.961773929222     t=     2900.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47966 E=    -119.185531774728     steps=   91 RMS= 0.58336E-02 Markov E=    -119.961773929222     t=     2900.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47967 E=    -119.814451026598     steps=   57 RMS= 0.51966E-02 Markov E=    -119.961773929222     t=     2900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47968 E=    -119.773586971679     steps=  104 RMS= 0.75777E-02 Markov E=    -119.961773929222     t=     2900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47969 E=    -119.908942981375     steps=  110 RMS= 0.70933E-02 Markov E=    -119.961773929222     t=     2900.6
guidesymopt> initial guidesym value for identity orientation=    -20.14463966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44508429    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67662152     iterations=    10 aa     -1.08169       -0.230665E-01     1.57325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02843936     iterations=    11 aa    -0.609427E-01   -0.509336        -1.20497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62466392     iterations=     7 aa     -1.72999         1.37704        0.128382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21758149     iterations=    13 aa    -0.714013        -2.52799        0.976562    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67662152     iterations=    10 aa    -0.874103        0.447446        0.674613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95614638     iterations=     8 aa      1.95569        0.330884        -1.32626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33694259     iterations=    14 aa    -0.442055        -1.49721         1.47304    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23605242     iterations=     9 aa    -0.382247         1.14353        0.136382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60420664     iterations=    11 aa     -1.99039         2.13605         1.44420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60879066     iterations=    11 aa     -1.74995        -1.26019       -0.185630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60420664     iterations=     8 aa     0.294051        -1.13530         2.19456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10018318     iterations=    10 aa    -0.364318        -1.44320        0.668044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60879066     iterations=     7 aa     0.899102        0.452640       -0.581828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62466392     iterations=    13 aa    -0.488377         2.22809       -0.617513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62466392     iterations=    18 aa    -0.329308        -1.07797        -1.97248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16617544     iterations=    17 aa     0.692672        0.175150         1.12202    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67662152     iterations=    17 aa     -1.10023       -0.103325         1.70245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33694259     iterations=     8 aa    -0.128069         2.14298         1.69185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23079286     iterations=    15 aa     0.629958       -0.245611       -0.973196    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67662152     iterations=    23 aa      1.49135        -1.59029        0.251308E-01
guidesymopt> BEST orientation guidesym value     -20.67662152     for aa     -1.081694516       -0.2306651479E-01     1.573252859     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9089430     RMS=    0.7093287472E-02
guidesymcheck> mean and sd:         0.4976921786        0.3746068870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4912104615        0.3482107884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47970 E=    -120.026646759123     steps=   87 RMS= 0.45872E-02 Markov E=    -119.908942981375     t=     2900.7
guidesymopt> initial guidesym value for identity orientation=    -20.16800341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25296623    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25296623     iterations=    14 aa      3.02309        -1.34745       -0.336727E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06262117     iterations=    12 aa     0.101628         2.20328        -1.68630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06310580     iterations=    15 aa    -0.675492        -1.51433       -0.336706    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68578756     iterations=    13 aa     -2.28936         1.11439        -1.28271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20104245     iterations=     8 aa      1.52049        -1.24354        -1.72158    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02112938     iterations=    17 aa     0.531371        -1.43580         1.15129    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68578756     iterations=     8 aa     -1.32849        -1.71573        0.124530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11500964     iterations=     8 aa     -2.04758        0.997882         1.47352    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68578756     iterations=    10 aa     -2.30139       -0.858736E-01   -0.845848    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68567461     iterations=    12 aa     -1.09251       -0.886681         2.68329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42217219     iterations=    20 aa    -0.779077         1.35215        -2.91500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25296623     iterations=    14 aa      1.52717         2.72695       -0.265544    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68578756     iterations=    14 aa      1.12815       -0.616414        -2.34055    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68578756     iterations=     9 aa      1.09054       -0.464068E-01    -1.54241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14492926     iterations=     8 aa      2.31529       -0.209242         1.54304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14492926     iterations=     9 aa     -1.19509        0.648489         1.46941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20104245     iterations=     7 aa     -1.57429        0.583313        -1.33056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42217219     iterations=     8 aa    -0.202914        -1.05489         1.39518    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68578756     iterations=     9 aa    -0.732563        -2.08422        0.487261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14492926     iterations=     9 aa      1.53720        -1.31286        0.845501    
guidesymopt> BEST orientation guidesym value     -20.68578756     for aa     -1.328486046        -1.715727403        0.1245304390     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.0266468     RMS=    0.4587234086E-02
guidesymcheck> mean and sd:         0.4605477806        0.3227841730 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4641042627        0.3361547690 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5989657404        2.3207574786       -3.4727093958
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47971 E=    -119.885661540481     steps=  190 RMS= 0.69403E-02 Markov E=    -120.026646759123     t=     2900.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47972 E=    -119.282804617601     steps=   77 RMS= 0.76802E-02 Markov E=    -120.026646759123     t=     2900.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47973 E=    -119.821265402167     steps=   75 RMS= 0.75685E-02 Markov E=    -120.026646759123     t=     2900.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47974 E=    -119.511119782875     steps=   65 RMS= 0.60055E-02 Markov E=    -120.026646759123     t=     2901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47975 E=    -120.160243660944     steps=  104 RMS= 0.71394E-02 Markov E=    -120.026646759123     t=     2901.0
guidesymopt> initial guidesym value for identity orientation=    -20.08563481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86159703    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20723721     iterations=    15 aa     -1.53324        0.874492         1.40662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61441597     iterations=    12 aa     0.953791        -1.02138         2.47743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68202132     iterations=    11 aa    -0.990381        0.113135         1.22373    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31337253     iterations=     7 aa    -0.495660         1.58789        0.900812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20789896     iterations=     8 aa    -0.245898         2.57315        0.524155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68202132     iterations=    10 aa     0.627510        -2.18317       -0.560064    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86159703     iterations=    10 aa      1.13219        0.191925         1.55333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20723721     iterations=    13 aa     -1.80168       -0.808814        -1.89048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07765793     iterations=     7 aa     -1.17686        -1.22107         2.31108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83472080     iterations=     7 aa     0.709228        0.709602        0.229657E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61441597     iterations=     9 aa    -0.701338         2.23452         1.06172    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86159703     iterations=    21 aa    -0.743999        -1.21540        -2.51611    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86159703     iterations=    11 aa     0.884935       -0.519164        0.295461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83472080     iterations=    12 aa     -2.06695       -0.704233       -0.515190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26077006     iterations=    15 aa     0.857484         2.79121       -0.469281E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26077006     iterations=    13 aa     0.329468       -0.100841         3.09584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21121862     iterations=    11 aa     0.314780        0.551121E-01    -1.46945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13582718     iterations=    10 aa     -1.05118         1.01091       -0.527928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83472080     iterations=    11 aa     0.526796        0.865357        0.458562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20789896     iterations=     8 aa     0.817212         2.37426        0.190380    
guidesymopt> BEST orientation guidesym value     -20.86159703     for aa      1.132186840        0.1919246439         1.553325846     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1602437     RMS=    0.7139421540E-02
guidesymcheck> mean and sd:         0.4410760161        0.3040704795 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694496056        0.4041336082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.1445907803        3.2345296216       -3.8411466964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47976 E=    -120.163919380183     steps=   70 RMS= 0.63758E-02 Markov E=    -120.160243660944     t=     2901.1
guidesymopt> initial guidesym value for identity orientation=    -20.11089899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99000140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81682243     iterations=    23 aa      3.16189       -0.854686         1.54642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66038701     iterations=     9 aa    -0.787558       -0.641126       -0.313909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34445156     iterations=    10 aa     0.218449        0.956105         2.02360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20067032     iterations=    12 aa      1.10163        0.594114        -2.31533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81682243     iterations=    18 aa     -2.00388       -0.853606       -0.443269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17722081     iterations=    11 aa      1.16247        -1.66276        -1.16093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81682243     iterations=    14 aa     0.771718        0.633563       -0.180336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12080690     iterations=     8 aa    -0.382794        0.265808         2.05910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68445574     iterations=    14 aa      1.46479         2.66148         1.47574    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99000140     iterations=    21 aa     0.449082       -0.964352       -0.784992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36683100     iterations=    10 aa     -1.98334        0.817581         2.09162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68445574     iterations=    15 aa    -0.818508        0.465864        0.463731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81682243     iterations=    12 aa      1.01246        0.253186       -0.987100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34445156     iterations=     8 aa     0.488547        -1.00356        -2.56216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34877005     iterations=     8 aa    -0.209298       -0.168284E-01    -1.78486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23071010     iterations=    17 aa     -1.32485       -0.636798       -0.245753E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81682243     iterations=    13 aa     0.366913        -2.32451         1.03559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68445574     iterations=    16 aa     -1.05992       -0.632935         2.36747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68445574     iterations=    13 aa     -1.09931        -2.32799        -1.22722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68445574     iterations=    14 aa    -0.640386        0.678368       -0.858349E-01
guidesymopt> BEST orientation guidesym value     -20.99000140     for aa     0.4490817282       -0.9643522977       -0.7849915478     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1639194     RMS=    0.6375814374E-02
guidesymcheck> mean and sd:         0.4373699187        0.3329536394 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4600513696        1.4600513696       -3.8409635244
guidesymcheck> mean and sd:         0.4475481965        0.3640386956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7046993507        3.1647507202       -3.8409635244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47977 E=    -119.287963546074     steps=   67 RMS= 0.74928E-02 Markov E=    -120.163919380183     t=     2901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47978 E=    -119.616239899741     steps=   98 RMS= 0.74609E-02 Markov E=    -120.163919380183     t=     2901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47979 E=    -119.705751524553     steps=   68 RMS= 0.79385E-02 Markov E=    -120.163919380183     t=     2901.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47980 E=    -120.331257678637     steps=  130 RMS= 0.65388E-02 Markov E=    -120.163919380183     t=     2901.3
guidesymopt> initial guidesym value for identity orientation=    -19.76169226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53416312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90628973     iterations=    10 aa     -1.42682       -0.362814        0.960485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05397902     iterations=    15 aa     -2.05492        0.764976        -2.02279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09285446     iterations=    14 aa      2.54838         1.49771       -0.231836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89256285     iterations=    10 aa     0.830037         1.56506        -2.16947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20415125     iterations=    16 aa      2.07897        -2.04286        -1.57267    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53416312     iterations=     9 aa     -2.02350       -0.720259       -0.560378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90695246     iterations=     8 aa     0.147505        0.124649       -0.397164    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63682404     iterations=     8 aa      1.08591       -0.138405         1.06533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90990375     iterations=    20 aa    -0.230803         1.77921        0.631311E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63682404     iterations=     9 aa    -0.282224         2.21041       -0.846367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04687068     iterations=    10 aa    -0.248923         2.02655        -2.16147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20415125     iterations=     9 aa     -1.12475       -0.114844        -1.57664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43046061     iterations=     8 aa    -0.986065       -0.102833         1.51674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83894321     iterations=    18 aa     0.304794        0.941320       -0.756691    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07643558     iterations=    10 aa     0.687797       -0.522500        0.865915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20415125     iterations=    25 aa    -0.533778       -0.849368        0.689815E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20415125     iterations=    13 aa     -1.13300       -0.935051E-01    -1.61101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88198788     iterations=    10 aa     -2.51429        -1.28466        0.512945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53416312     iterations=    11 aa      1.21744       -0.446682        -2.06861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90695246     iterations=     8 aa    -0.214639        0.193814         2.99934    
guidesymopt> BEST orientation guidesym value     -20.63682404     for aa    -0.2822238797         2.210412673       -0.8463674766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3312577     RMS=    0.6538790707E-02
guidesymcheck> mean and sd:         0.4329258024        0.3522742809 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4470583152        0.4150317551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.4347192992        3.0355563078       -3.8758619563
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47981 E=    -118.001878217639     steps=  137 RMS= 0.65207E-02 Markov E=    -120.331257678637     t=     2901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47982 E=    -118.975012680776     steps=  141 RMS= 0.66628E-02 Markov E=    -120.331257678637     t=     2901.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47983 E=    -120.275308490730     steps=   61 RMS= 0.69057E-02 Markov E=    -120.331257678637     t=     2901.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47984 E=    -119.959255653227     steps=  150 RMS= 0.63907E-02 Markov E=    -120.331257678637     t=     2901.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47985 E=    -120.268328260049     steps=   68 RMS= 0.74935E-02 Markov E=    -120.331257678637     t=     2901.7
guidesymopt> initial guidesym value for identity orientation=    -19.82779216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72118932    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36516201     iterations=    10 aa     -2.13707        0.458049       -0.730195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30682900     iterations=    23 aa     -1.22435        0.436631        -1.95347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31553674     iterations=    34 aa      2.22555        0.168910       -0.628044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58566323     iterations=    12 aa     0.433271        -2.19694       -0.763490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58566323     iterations=    11 aa      1.98963       -0.834931        0.362348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58566323     iterations=     8 aa      1.91978         1.86676         1.46678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01966814     iterations=     8 aa      1.70080       -0.357733        0.224645    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72118932     iterations=    14 aa     0.776464        -2.26927         1.20105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58566323     iterations=    14 aa      1.99143       -0.831315        0.364504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13731117     iterations=    22 aa     -1.76836       -0.117110        -1.42892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31553674     iterations=     7 aa    -0.633904       -0.759705        0.448303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31553674     iterations=     9 aa     0.704386        -1.20848         2.60751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05707144     iterations=     8 aa    -0.335123        0.214547         2.96673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10934147     iterations=     7 aa     -1.49634        -1.80624        -1.97229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11243391     iterations=    14 aa      1.21747        0.808992         1.22367    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72118932     iterations=    13 aa    -0.654978         1.16351         2.25941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06858875     iterations=    18 aa     0.744365        -1.38701         1.78564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14004822     iterations=    13 aa      1.40568         1.23321         2.13771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30682900     iterations=     7 aa     -1.16497       -0.330761E-01    -1.31206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11243391     iterations=    11 aa      1.35516        0.158392        0.445659    
guidesymopt> BEST orientation guidesym value     -20.72118932     for aa    -0.6549779623         1.163508270         2.259410771     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2683283     RMS=    0.7493510485E-02
guidesymcheck> mean and sd:         0.4506104600        0.3230599020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5481302857        1.5481302857       -3.8542835851
guidesymcheck> mean and sd:         0.4545476734        0.3281942388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6091220788        3.1572523645       -3.8542835851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47986 E=    -119.921156165550     steps=   77 RMS= 0.62363E-02 Markov E=    -120.268328260049     t=     2901.8
guidesymopt> initial guidesym value for identity orientation=    -20.00080002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87623891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08842013     iterations=    10 aa     -2.07710        0.260670         1.74852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42921547     iterations=    14 aa      1.02756         1.04059        -2.36047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57922454     iterations=     9 aa    -0.456779        0.885636       -0.697908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06071275     iterations=    11 aa    -0.622366        -1.05740         2.19367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69064749     iterations=    10 aa    -0.252998        -1.01411         1.11233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25725922     iterations=    11 aa    -0.504697        -1.94515         2.03528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17150173     iterations=    14 aa     0.937532         1.94216        -1.12861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08842013     iterations=    11 aa    -0.694361         1.56366        0.337189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06851972     iterations=     6 aa     -2.30005        -1.11538       -0.833289    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13563523     iterations=    10 aa    -0.372366       -0.471876         1.36074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25725922     iterations=    11 aa     0.636290         1.92794         1.89922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33717840     iterations=    10 aa     -1.74178        -1.23973         1.70979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80558069     iterations=     8 aa     -2.17291        -1.24653         1.36181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80558069     iterations=    16 aa     0.189017        -1.08704        -1.16783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99933115     iterations=     8 aa    -0.125932       -0.138785         1.78983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99524156     iterations=    13 aa    -0.924417       -0.309425        -1.74330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28763360     iterations=     8 aa     0.761359         1.11566       -0.443486    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87623891     iterations=    16 aa     -2.04335         1.81568        -1.53740    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87623891     iterations=    11 aa      1.20400       -0.365013        -2.02606    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57324666     iterations=    18 aa      2.03686        -1.08881       -0.925451    
guidesymopt> BEST orientation guidesym value     -20.87623891     for aa     -2.043350114         1.815682952        -1.537404524     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9211562     RMS=    0.6236343368E-02
guidesymcheck> mean and sd:         0.4154970781        0.2713992253 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6899014153        1.6899014153       -3.6228214401
guidesymcheck> mean and sd:         0.4701369218        0.4001196776 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.8358227453        2.3256229762       -3.4353773431
       1        2.5370917579        3.1833196472       -3.0975650060
guidesymcheck> suggest replacing atom        1 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47987 E=     -119.9310779634 steps=   73 RMS= 0.72989E-02                               t=     2901.8
guidesymcheck> suggest replacing atom       60 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      47988 E=     -119.9758673849 steps=   76 RMS= 0.71601E-02                               t=     2901.9
guidesymcheck> new minimum improves the energy from     -119.9211562     to     -119.9758674    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47989 E=    -119.433286805285     steps=  146 RMS= 0.43971E-02 Markov E=    -119.975867384922     t=     2902.0
guidesymopt> initial guidesym value for identity orientation=    -20.01360426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09153882    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20205119     iterations=    12 aa      1.53244        0.501753        0.295421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57105204     iterations=    15 aa      1.34298        -1.83221        0.119207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98978877     iterations=    10 aa     0.579546E-01   -0.481742        -2.05641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14685814     iterations=    11 aa    -0.811200        -3.06228        0.217529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62634673     iterations=    17 aa      2.30824         1.14900         1.18450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37227798     iterations=    15 aa    -0.562093        -1.79799         1.19256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66752055     iterations=    11 aa     -1.60212         1.30824        0.114007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41274689     iterations=    11 aa      2.06440        0.695236       -0.558193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25922358     iterations=     8 aa    -0.533962         2.02378       -0.280941    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09153882     iterations=    14 aa    -0.616593         1.13153         2.27253    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09153882     iterations=     9 aa     0.234300         1.01246        0.991050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17683641     iterations=    15 aa    -0.492911E-01    0.843841        -2.19076    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09153882     iterations=    15 aa      1.01393        0.244910        -1.02970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41274689     iterations=    11 aa      1.65043         1.34488       -0.141278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37227798     iterations=    14 aa      1.47248       -0.373351        -1.12229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66752055     iterations=    11 aa    -0.182849         2.17703       -0.848595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66752055     iterations=     6 aa     0.801749         2.24251        -1.28811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78829475     iterations=     8 aa     0.499629        0.805056       -0.933037    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39739133     iterations=    18 aa     0.462099        -1.39558         2.64743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41274689     iterations=    13 aa      2.12508        0.551009       -0.638246    
guidesymopt> BEST orientation guidesym value     -21.09153882     for aa     -1.936525800       -0.9876301653       -0.3805181059     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9758674     RMS=    0.4397050138E-02
guidesymcheck> mean and sd:         0.4244340170        0.3330079297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8803572303        1.8803572303       -3.6285980878
guidesymcheck> mean and sd:         0.4170968852        0.3125062140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5791301278        2.2492118123       -3.3259833692
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47990 E=    -119.304802356658     steps=  114 RMS= 0.65779E-02 Markov E=    -119.975867384922     t=     2902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47991 E=    -118.444899983518     steps=  104 RMS= 0.68270E-02 Markov E=    -119.975867384922     t=     2902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47992 E=    -119.636201718822     steps=  173 RMS= 0.70093E-02 Markov E=    -119.975867384922     t=     2902.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47993 E=    -119.009290775718     steps=  106 RMS= 0.69872E-02 Markov E=    -119.975867384922     t=     2902.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47994 E=    -118.928824052393     steps=   96 RMS= 0.70006E-02 Markov E=    -119.975867384922     t=     2902.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47995 E=    -119.562756368079     steps=  107 RMS= 0.74721E-02 Markov E=    -119.975867384922     t=     2902.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47996 E=    -119.288556964628     steps=  152 RMS= 0.79398E-02 Markov E=    -119.975867384922     t=     2902.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47997 E=    -119.874805772007     steps=   65 RMS= 0.78150E-02 Markov E=    -119.975867384922     t=     2902.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47998 E=    -118.640329283344     steps=  166 RMS= 0.76228E-02 Markov E=    -119.975867384922     t=     2902.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      47999 E=    -120.125829008615     steps=   95 RMS= 0.65071E-02 Markov E=    -119.975867384922     t=     2902.7
guidesymopt> initial guidesym value for identity orientation=    -19.69999169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88281867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00261538     iterations=     4 aa      1.35289         1.66684        0.382754    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84872956     iterations=    17 aa     0.764852E-01   -0.339251        -1.15840    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95306290     iterations=    11 aa    -0.340537        -1.32356        0.704957E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97338558     iterations=    11 aa     0.621067       -0.426576        0.698313    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95075525     iterations=     9 aa     0.650274E-01   -0.258461        0.388076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88281867     iterations=     7 aa     0.823683        0.530169       -0.450988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95306290     iterations=    12 aa     -1.91132         1.13957         1.75757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62013189     iterations=     7 aa     0.392464         2.91898        -1.12150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77473812     iterations=     9 aa    -0.135507        0.161124E-01   -0.112882    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88281867     iterations=    15 aa     0.136225         1.02216         1.13833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43332202     iterations=    14 aa    -0.310582        0.895555        -1.11423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95075525     iterations=     8 aa    -0.120885       -0.248491        -1.00202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60909026     iterations=     9 aa    -0.196137        -1.31646        -2.68807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77473812     iterations=     9 aa    -0.130827       -0.524554E-01    0.884882    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88281867     iterations=    13 aa    -0.390787         3.46289        -1.39970    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88281867     iterations=    12 aa      1.00979        -2.28367         1.21219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87260827     iterations=    18 aa      1.15431        -1.48824        -1.65570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95306290     iterations=     9 aa     -1.77126        0.795164E-01    -2.11129    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88281867     iterations=    10 aa     -1.23000        -1.79559        0.175008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43668554     iterations=    16 aa      1.77973        -1.21505        0.104070    
guidesymopt> BEST orientation guidesym value     -20.88281867     for aa     0.1362251370         1.022157035         1.138325007     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1258290     RMS=    0.6507085425E-02
guidesymcheck> mean and sd:         0.4183492038        0.2901265860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3172025197        1.3172025197       -3.3001580887
guidesymcheck> mean and sd:         0.4452543370        0.3319810268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8598204892        2.3832212378       -3.2868329605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48000 E=    -120.316476232656     steps=   94 RMS= 0.64684E-02 Markov E=    -120.125829008615     t=     2902.8
guidesymopt> initial guidesym value for identity orientation=    -19.67842846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77140440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58368446     iterations=    18 aa     0.803394        0.617635         1.60478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41596567     iterations=    20 aa     0.508034        -2.33598       -0.745552    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77140440     iterations=    13 aa     -2.22199       -0.455185       -0.690204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77053607     iterations=     8 aa      1.74471        0.309701        -1.21576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90645071     iterations=    15 aa    -0.164424       -0.223630        -1.37801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86702574     iterations=    11 aa     -2.67071        -1.35062        0.462936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00050162     iterations=    12 aa     -2.20688         1.06764        0.473178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85838146     iterations=     9 aa      1.07520         2.08190         1.90427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90645071     iterations=     7 aa     0.370346       -0.261177E-01     2.86080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02702103     iterations=     7 aa      2.27558       -0.852878        -1.11373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90645071     iterations=     7 aa      1.10482         2.68841       -0.162352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66337577     iterations=     9 aa      2.70049       -0.853490         1.24447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63002027     iterations=    12 aa     0.685147E-01     1.80020       -0.554386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74032448     iterations=    13 aa     0.660561        -1.56266       -0.174354E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77140440     iterations=    19 aa      1.00571        0.195990        -1.15986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90645071     iterations=     9 aa     -2.89000        0.907154        0.364377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91135797     iterations=    16 aa     0.707298         2.59436         1.45154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90739613     iterations=    15 aa     0.275393       -0.964834         1.56008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90739613     iterations=    14 aa    -0.642787       -0.633570       -0.424802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29213659     iterations=    10 aa      1.36326        0.845709E-01    -1.46644    
guidesymopt> BEST orientation guidesym value     -20.77140440     for aa      1.005707478        0.1959903685        -1.159860529     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3164762     RMS=    0.6468417826E-02
guidesymcheck> mean and sd:         0.4147544711        0.2764181026 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4423640701        0.3005018274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48001 E=    -119.488239749764     steps=  120 RMS= 0.67169E-02 Markov E=    -120.316476232656     t=     2902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48002 E=    -119.801141575276     steps=   67 RMS= 0.75960E-02 Markov E=    -120.316476232656     t=     2902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48003 E=    -120.007216791816     steps=   71 RMS= 0.48607E-02 Markov E=    -120.316476232656     t=     2903.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48004 E=    -119.922658241447     steps=  113 RMS= 0.70000E-02 Markov E=    -120.316476232656     t=     2903.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48005 E=    -119.297800670532     steps=  144 RMS= 0.73002E-02 Markov E=    -120.316476232656     t=     2903.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48006 E=    -119.493799887673     steps=   83 RMS= 0.62313E-02 Markov E=    -120.316476232656     t=     2903.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48007 E=    -120.076324569606     steps=  116 RMS= 0.79592E-02 Markov E=    -120.316476232656     t=     2903.2
guidesymopt> initial guidesym value for identity orientation=    -19.90048299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70506088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76813574     iterations=    19 aa      1.25896       -0.451378       -0.521734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46329781     iterations=    11 aa    -0.434110        -2.27791        -1.17580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24881096     iterations=    17 aa     -2.04977        0.686246        0.480475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01616554     iterations=     7 aa     0.478952       -0.339275        0.644767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04416722     iterations=    12 aa      1.84715       -0.202290        -1.02910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83051199     iterations=     8 aa     -1.45052         2.11908       -0.836195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03867877     iterations=     7 aa    -0.998902        -1.57112         2.11612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47628006     iterations=    10 aa      1.86531        -1.35572        0.230437E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04416722     iterations=     7 aa    -0.166903E-01    -1.60110         1.54691    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06414587     iterations=    10 aa      2.40042        0.901477        0.516440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11441039     iterations=     8 aa     -1.72581        0.334262        0.729342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11441039     iterations=     9 aa     0.912777        -1.12330       -0.334321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47628006     iterations=    13 aa    -0.155488        -2.52475       -0.945939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04416722     iterations=     8 aa      1.77661        -1.03328        -1.57188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01616554     iterations=    13 aa     -2.73941       -0.787932E-01    0.673390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46329781     iterations=     8 aa    -0.883754E-01     1.17002        -1.35360    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70506088     iterations=    10 aa     0.907545        0.380557       -0.734522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11441039     iterations=     7 aa     0.640501        -1.33284       -0.716131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76636121     iterations=     8 aa     -2.47079       -0.643692        -1.19699    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14908864     iterations=    10 aa     -1.07797        0.259623        -1.74055    
guidesymopt> BEST orientation guidesym value     -20.70506088     for aa     0.9075446126        0.3805570255       -0.7345223090     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0763246     RMS=    0.7959213861E-02
guidesymcheck> mean and sd:         0.4462574160        0.2921774892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3444329176        1.3444329176       -3.2893040295
guidesymcheck> mean and sd:         0.4454843439        0.2929449568 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48008 E=    -119.386964212937     steps=  135 RMS= 0.64241E-02 Markov E=    -120.076324569606     t=     2903.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48009 E=    -119.438974275358     steps=  142 RMS= 0.75396E-02 Markov E=    -120.076324569606     t=     2903.4
guidesymopt> initial guidesym value for identity orientation=    -20.16413313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43085586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96700182     iterations=    11 aa      1.07433       -0.499320        -2.15783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42109106     iterations=    10 aa    -0.859509        -1.89378        0.779938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63823032     iterations=    15 aa      2.25484        0.797680         1.02852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85196243     iterations=     7 aa      2.19416         1.19466        0.240165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60126288     iterations=     9 aa     0.897126         1.95455        0.429869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17433980     iterations=     8 aa      2.05503        -2.39137        0.319292E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60126288     iterations=    24 aa      1.89163        0.999215       -0.342467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25799305     iterations=     9 aa     0.301335       -0.425893        -3.00207    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96700182     iterations=    12 aa     0.333265        0.916449        0.867103    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96700182     iterations=     8 aa     0.604191        0.725502        0.229680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94519687     iterations=     9 aa    -0.633779        -1.48798       -0.236525    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63823032     iterations=    29 aa      1.83647        -1.16782        0.627923E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89193455     iterations=    12 aa      1.94764        -2.41307       -0.640433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27910582     iterations=    10 aa     0.358533       -0.684727E-01    0.597958    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42109106     iterations=    14 aa     -1.95076         1.15458        -1.28506    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25799305     iterations=     9 aa     -2.82311       -0.199305       -0.234370    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96700182     iterations=    12 aa     -2.26246       -0.319328       -0.668323    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96700182     iterations=    14 aa     0.959809        0.218190       -0.975115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63823032     iterations=    20 aa     -1.04708        -2.40422        -1.34472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17884157     iterations=    18 aa     0.973821         1.27408        -1.99864    
guidesymopt> BEST orientation guidesym value     -20.96700182     for aa      1.074333945       -0.4993195368        -2.157827449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4389743     RMS=    0.7539593346E-02
guidesymcheck> mean and sd:         0.4415181315        0.3551880936 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444883737        0.3908398691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8549583946        3.2516246268       -3.2729626909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48010 E=    -119.002614910123     steps=  116 RMS= 0.65397E-02 Markov E=    -119.438974275358     t=     2903.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48011 E=    -118.880951034196     steps=  112 RMS= 0.67870E-02 Markov E=    -119.438974275358     t=     2903.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48012 E=    -119.122408076230     steps=  137 RMS= 0.67867E-02 Markov E=    -119.438974275358     t=     2903.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48013 E=    -119.479021792206     steps=  110 RMS= 0.68362E-02 Markov E=    -119.438974275358     t=     2903.7
guidesymopt> initial guidesym value for identity orientation=    -20.16544571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56841166    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17253439     iterations=     9 aa    -0.297792        -1.27517        0.141664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39222217     iterations=    13 aa    -0.481995       -0.912044        -2.27279    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65971731     iterations=    12 aa      1.23418         1.77122        0.213453    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65971731     iterations=    23 aa      2.27381        0.999848E-01   -0.823636    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65971731     iterations=    12 aa     0.852893        -1.10869         2.57036    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03067922     iterations=    25 aa     -1.48952        0.860172         3.24837    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03067922     iterations=    14 aa     0.312412        0.922371        0.918472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05444424     iterations=     6 aa     -1.33243        -1.06293       -0.981010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22716322     iterations=    17 aa    -0.100050        0.456371         2.45873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60993594     iterations=    14 aa    -0.903219        -1.06732         2.64683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22369373     iterations=    21 aa     0.260550        -2.25364        0.344439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12336596     iterations=     9 aa      1.92125        0.831978         1.49434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28001005     iterations=    17 aa     0.667593         2.87104       -0.151022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25256720     iterations=     8 aa     -1.45879        0.864561       -0.524688E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12904651     iterations=    14 aa      1.49360        0.833077         2.33478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17147160     iterations=    10 aa     0.942923        -2.00608        -2.10340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65971731     iterations=    13 aa     -1.10318        0.833400        -2.53262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65971731     iterations=    10 aa     -1.10228        0.536803E-01    -1.50329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65971731     iterations=    13 aa     0.471621        -1.14798         2.12667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05444424     iterations=     8 aa      1.71661        0.480610        -1.60445    
guidesymopt> BEST orientation guidesym value     -21.03067922     for aa     0.3124115026        0.9223708986        0.9184720207     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4790218     RMS=    0.6836234260E-02
guidesymcheck> mean and sd:         0.4329590538        0.3505549476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4342387386        0.3728410487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6589984492        2.9273213363       -3.5968205097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48014 E=    -118.730091975896     steps=  142 RMS= 0.63808E-02 Markov E=    -119.479021792206     t=     2903.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48015 E=    -119.155998602601     steps=  115 RMS= 0.63879E-02 Markov E=    -119.479021792206     t=     2903.9
guidesymopt> initial guidesym value for identity orientation=    -20.08877661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52742539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06745349     iterations=    11 aa     0.764386E-01     2.58452       -0.242118    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89752629     iterations=    15 aa    -0.882130        -2.07205        0.462619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52742539     iterations=     7 aa    -0.544123E-01    -2.35579       -0.662203    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89752629     iterations=     9 aa    -0.657377         1.08394         2.47704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68590373     iterations=    16 aa     -1.08536        0.225684        -1.81146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27790467     iterations=     8 aa    -0.674155         1.77107        0.788134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51809058     iterations=    20 aa     0.990200         2.95797         1.58064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21523241     iterations=    17 aa     -1.12871        0.913688       -0.839174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68590373     iterations=    11 aa      2.16966        0.611897       -0.565248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68590373     iterations=    12 aa    -0.851162E-01    -1.01975         1.28873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13946495     iterations=    12 aa      2.20497        0.449573         1.58416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65507026     iterations=    15 aa    -0.464724        -1.10732        0.673327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68590373     iterations=    10 aa     -1.06611        0.975496E-01    -1.60813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68590373     iterations=    11 aa      2.07283        -1.79130        -1.39947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52742539     iterations=    11 aa     0.272511E-01    -2.34646       -0.628471    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89752629     iterations=    15 aa     -2.23537       -0.448317       -0.595939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06911999     iterations=    13 aa     0.438796       -0.604164        0.776542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06880313     iterations=    12 aa     0.551950        -1.63295        -1.11352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89489441     iterations=     9 aa    -0.866437        0.610197         2.36797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67124771     iterations=    20 aa     -2.46133       -0.368603         1.11737    
guidesymopt> BEST orientation guidesym value     -20.89752629     for aa     -2.235369277       -0.4483172818       -0.5959385768     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1559986     RMS=    0.6387943720E-02
guidesymcheck> mean and sd:         0.4414072669        0.3837670935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6950881578        1.6950881578       -3.6082341718
guidesymcheck> mean and sd:         0.4187748271        0.3390230539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48016 E=    -118.751829978946     steps=  141 RMS= 0.66010E-02 Markov E=    -119.155998602601     t=     2904.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48017 E=    -118.971977115705     steps=   71 RMS= 0.59529E-02 Markov E=    -119.155998602601     t=     2904.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48018 E=    -119.370352429316     steps=   98 RMS= 0.71738E-02 Markov E=    -119.155998602601     t=     2904.1
guidesymopt> initial guidesym value for identity orientation=    -19.92384871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36412959    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48165575     iterations=    15 aa      2.20822         1.82357         1.41662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95569500     iterations=    11 aa     -1.04735         1.07686         1.90373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25690454     iterations=    13 aa    -0.729881        0.558141         1.47523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02098978     iterations=    15 aa    -0.142703        -3.25235        0.483649    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48165575     iterations=    13 aa     -2.88746        -1.02963        -1.45679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99815465     iterations=    13 aa      2.22868        0.812447        -1.29770    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48165575     iterations=    11 aa    -0.948985        0.270404         1.22584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25690454     iterations=    17 aa      1.67101        -1.72268        0.632202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12718709     iterations=    14 aa     0.223163       -0.202006         1.17035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02842473     iterations=    17 aa      1.22776        0.358286        0.720150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29317583     iterations=    13 aa      2.42353       -0.790229        0.311031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38736590     iterations=    10 aa    -0.845239         2.03381       -0.355875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38736590     iterations=    11 aa     0.319714         2.32377       -0.915594    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67172423     iterations=    15 aa    -0.151504E-02    -2.34817        0.820982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38736590     iterations=    10 aa      1.02574       -0.166717         1.28476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38736590     iterations=    23 aa    -0.376579         2.21478       -0.602888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36412959     iterations=    23 aa      2.13083         1.65609         1.15419    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48165575     iterations=    11 aa      2.03674        -1.00977        0.520709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18822040     iterations=    16 aa    -0.665011        -1.95783         1.58736    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36412959     iterations=    19 aa    -0.767458        0.341668        0.439865    
guidesymopt> BEST orientation guidesym value     -20.67172423     for aa    -0.1515042433E-02    -2.348172733        0.8209816386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3703524     RMS=    0.7173846672E-02
guidesymcheck> mean and sd:         0.4534584646        0.3422477048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4898431069        1.4898431069       -3.6527730148
guidesymcheck> mean and sd:         0.4474063193        0.3181844305 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48019 E=    -119.261273297334     steps=   79 RMS= 0.68396E-02 Markov E=    -119.370352429316     t=     2904.2
guidesymopt> initial guidesym value for identity orientation=    -20.15156343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26525691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04473129     iterations=    10 aa     0.391114       -0.166524        -2.96100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20303244     iterations=    12 aa      1.49732       -0.126820        0.886728    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29138116     iterations=    13 aa    -0.497857        -1.28818       -0.248005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49837170     iterations=    13 aa    -0.417404         1.03470       -0.980783    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57804466     iterations=    18 aa     0.289143        -2.23543       -0.520918    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57804466     iterations=    14 aa     0.727883E-02    -2.28485       -0.652833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22110032     iterations=    11 aa     -1.88135         2.16477       -0.174134    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57804466     iterations=    26 aa    -0.510737        0.787082       -0.490863E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57804466     iterations=    14 aa     0.647257        0.984801        -2.15308    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76807533     iterations=    13 aa     0.770609         2.17963        0.547206    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18338314     iterations=    11 aa      1.06252       -0.614698        -2.35695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37659056     iterations=    11 aa     0.150212        -1.27272       -0.851494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18759801     iterations=    15 aa     -2.94811        0.738719        0.419276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29138116     iterations=    16 aa      1.64876        0.985081        -1.14606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28121460     iterations=    15 aa     0.585205         1.72846         2.20910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29138116     iterations=    12 aa     -1.94304        0.418874        -2.41643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49069259     iterations=    18 aa     -2.09921        0.938140        0.508429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08734561     iterations=     8 aa    -0.186618        -2.02758        0.374864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49069259     iterations=     9 aa    -0.720176         2.15801       -0.372421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28121460     iterations=    15 aa    -0.230361E-01    -1.85920        -2.26614    
guidesymopt> BEST orientation guidesym value     -21.18338314     for aa      1.062520575       -0.6146975345        -2.356949802     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.2612733     RMS=    0.6839573061E-02
guidesymcheck> mean and sd:         0.3676644527        0.2827176525 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3940207903        0.3260144330 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48020 E=    -119.567088370739     steps=  126 RMS= 0.71353E-02 Markov E=    -119.261273297334     t=     2904.3
guidesymopt> initial guidesym value for identity orientation=    -19.89522242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50280574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23157656     iterations=     9 aa    -0.429070        -1.12067        0.808499    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78926159     iterations=    12 aa     0.946916       -0.948244        -2.64079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50280574     iterations=    11 aa      2.22443       -0.632804        0.651098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50280574     iterations=     9 aa      2.12335       -0.848226        0.545828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19540214     iterations=    11 aa      1.03867        0.993872         1.33769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49334473     iterations=    18 aa    -0.440588        0.946505       -0.795955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06350848     iterations=     8 aa      1.59557         2.33215       -0.279408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83591608     iterations=     8 aa      1.47316        -1.82227       -0.655071    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78926159     iterations=     8 aa      1.04227       -0.271719        -1.72127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47093893     iterations=    16 aa      1.39417         1.76973        0.188720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23157656     iterations=    13 aa     -1.28389        0.877863E-01    -1.42568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50280574     iterations=    10 aa     0.290386         1.01884        -1.76825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50280574     iterations=    10 aa     -1.10528       -0.491391         2.37738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66933528     iterations=     6 aa    -0.464491        0.469555        -1.81049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97206516     iterations=     8 aa      1.74657       -0.191668E-01   -0.958429E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82268774     iterations=     7 aa    -0.960125E-01     1.19475        0.842124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92810715     iterations=    12 aa     0.659543         2.81248       -0.705594    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78926159     iterations=    15 aa     0.797105        0.493533       -0.239472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03827870     iterations=    11 aa     -1.12728        -1.32506       -0.793278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36365651     iterations=    16 aa     -1.22343        -1.21372        -2.28104    
guidesymopt> BEST orientation guidesym value     -20.78926159     for aa      1.042266944       -0.2717191308        -1.721268633     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5670884     RMS=    0.7135338216E-02
guidesymcheck> mean and sd:         0.4079562177        0.3197622522 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4272742494        0.3516525321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48021 E=    -118.751800023271     steps=  144 RMS= 0.60768E-02 Markov E=    -119.567088370739     t=     2904.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48022 E=    -117.966752200969     steps=  124 RMS= 0.72570E-02 Markov E=    -119.567088370739     t=     2904.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48023 E=    -119.833385830425     steps=   91 RMS= 0.79715E-02 Markov E=    -119.567088370739     t=     2904.6
guidesymopt> initial guidesym value for identity orientation=    -20.25853725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43540011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68687770     iterations=    11 aa    -0.240340        -1.02056        -1.68015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35764298     iterations=    16 aa     -1.30350       -0.164903       -0.634856    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78716082     iterations=    26 aa      1.54536         2.56376         1.49932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07466592     iterations=     6 aa    -0.460098       -0.406102         1.90606    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06016937     iterations=    15 aa    -0.801368        -2.08116        0.519969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55015309     iterations=    18 aa    -0.631489        -1.92581         1.87944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43540011     iterations=    11 aa     -2.40684        -2.05771       -0.164604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78716082     iterations=    17 aa      2.30658         1.03391         1.20689    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06016937     iterations=     7 aa     -2.12289       -0.664020       -0.489221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40537656     iterations=    17 aa     -1.13409       -0.529420       -0.395267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35764298     iterations=    10 aa    -0.965123       -0.868021        0.403819    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06016937     iterations=     8 aa     -1.58397        -1.49970        0.215555E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68687770     iterations=    15 aa     0.694725       -0.605337        0.320826    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06016937     iterations=    14 aa      1.06993       -0.688377        -2.36055    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78716082     iterations=    15 aa      1.65795        -1.43484        0.634566E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38974702     iterations=     6 aa      1.46847       -0.980774         1.96822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68687770     iterations=    10 aa     0.449987       -0.804011       -0.317710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66558104     iterations=    10 aa    -0.349976       -0.836172        0.833494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28913411     iterations=    10 aa      2.19946       -0.589899        0.838713E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78716082     iterations=    23 aa     -1.64308        -2.14668        -1.38031    
guidesymopt> BEST orientation guidesym value     -21.06016937     for aa    -0.8013680840        -2.081160293        0.5199685299     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8333858     RMS=    0.7971499402E-02
guidesymcheck> mean and sd:         0.4472337762        0.3780555681 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4131205589        0.3279946026 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4033080174        1.6673989368       -3.5307420851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48024 E=    -119.050560419662     steps=   87 RMS= 0.69175E-02 Markov E=    -119.833385830425     t=     2904.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48025 E=    -119.423722747986     steps=   80 RMS= 0.76488E-02 Markov E=    -119.833385830425     t=     2904.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48026 E=    -119.833996549908     steps=   58 RMS= 0.51593E-02 Markov E=    -119.833385830425     t=     2904.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48027 E=    -119.801501801885     steps=  161 RMS= 0.71048E-02 Markov E=    -119.833996549908     t=     2904.8
guidesymopt> initial guidesym value for identity orientation=    -20.11391443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82066226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55869635     iterations=    15 aa    -0.939110E-01   -0.337261        -1.27950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43247596     iterations=    15 aa      1.02520        -1.27481        -1.51153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26068307     iterations=    11 aa     0.793075       -0.440446         1.50655    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82066226     iterations=    13 aa     -2.19795         1.48304        -1.29415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44925114     iterations=    11 aa     -1.66769        0.535757       -0.146114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52275219     iterations=    14 aa    -0.907356       -0.179102        -1.05096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55869635     iterations=    15 aa     -2.73015        -1.56637        0.512780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44385074     iterations=     9 aa      2.16341       -0.956578        -1.37270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19168171     iterations=     7 aa     0.643452         1.77366       -0.243605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02261427     iterations=     9 aa    -0.432400       -0.180001        0.797908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27140092     iterations=    19 aa     -1.91858        0.857643         2.03696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34836097     iterations=    14 aa     0.702616       -0.712932        0.542993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52275219     iterations=     9 aa      1.78639        -2.31428        -1.36789    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82066226     iterations=     7 aa     -2.11579         1.68970        -1.34051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26068307     iterations=     6 aa      1.31024         2.09581       -0.782551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51882552     iterations=    13 aa    -0.714673        0.770576       -0.566967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44385074     iterations=    12 aa     0.816935         1.88853        0.500136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55869635     iterations=    10 aa     0.441973        0.597143E-01     2.63063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43247596     iterations=    13 aa      1.23015        0.868994        0.920111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55869635     iterations=    13 aa     0.244135       -0.232213        0.864359    
guidesymopt> BEST orientation guidesym value     -20.82066226     for aa     -2.197945089         1.483041114        -1.294151815     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8015018     RMS=    0.7104799709E-02
guidesymcheck> mean and sd:         0.4255832351        0.2914526032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4105719223        0.2671970792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48028 E=    -119.247773368776     steps=  107 RMS= 0.79060E-02 Markov E=    -119.801501801885     t=     2904.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48029 E=    -120.015342707848     steps=   87 RMS= 0.58963E-02 Markov E=    -119.801501801885     t=     2905.0
guidesymopt> initial guidesym value for identity orientation=    -19.97778725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16547755    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26397669     iterations=    16 aa      1.64886         1.25990       -0.168217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00800237     iterations=    21 aa      3.09686        0.759042E-02    0.475648E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12729566     iterations=     8 aa     -2.07150        0.614090        0.648262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02461710     iterations=     7 aa    -0.208255         1.10211        -2.07440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12729566     iterations=    11 aa     0.336871        -1.02484       -0.760229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13521075     iterations=    10 aa     -1.77366         1.01833         1.47641    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48189530     iterations=    14 aa    -0.387216        -2.55374       -0.856975    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48189530     iterations=    12 aa    -0.818704       -0.764473         2.78779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24221362     iterations=    12 aa     0.141930       -0.313858        0.250285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00800237     iterations=     9 aa    -0.446428E-01   -0.702974E-02    0.444543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02393342     iterations=    15 aa     0.548633         2.00212        -1.63238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24221362     iterations=    17 aa     0.142160       -0.313765        0.251715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26397669     iterations=    15 aa     0.718485        -1.21632         2.30390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26397669     iterations=    13 aa     0.810145        -1.20356         2.39847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26397669     iterations=     9 aa    -0.724965       -0.788359        0.680659E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93173412     iterations=    15 aa    -0.557387        0.670315         1.53226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13067181     iterations=    15 aa     0.690847        -1.61319        -2.28895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85924574     iterations=    16 aa     -1.21629        -1.38751       -0.890499    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53282078     iterations=     9 aa     -1.14048        -1.88773        0.306059    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55539552     iterations=    10 aa     -1.02501        0.102770         1.36854    
guidesymopt> BEST orientation guidesym value     -20.55539552     for aa     -1.025011850        0.1027697453         1.368535178     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0153427     RMS=    0.5896340307E-02
guidesymcheck> mean and sd:         0.4544886673        0.3213803528 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.4284592077        1.4284592077       -3.2746712119
      49        1.5548479367        1.5548479367       -3.5403773438
guidesymcheck> suggest replacing atom       49 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48030 E=     -118.9258462090 steps=  141 RMS= 0.71796E-02                               t=     2905.1
guidesymcheck> suggest replacing atom        4 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48031 E=     -119.2995403760 steps=   72 RMS= 0.69452E-02                               t=     2905.1
guidesymcheck> mean and sd:         0.4900206636        0.3785568827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.0942953118        3.2547170101       -3.8495209495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48032 E=    -119.455847985467     steps=  190 RMS= 0.70062E-02 Markov E=    -120.015342707848     t=     2905.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48033 E=    -119.512550105693     steps=  112 RMS= 0.65870E-02 Markov E=    -120.015342707848     t=     2905.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48034 E=    -119.633936334678     steps=   74 RMS= 0.71548E-02 Markov E=    -120.015342707848     t=     2905.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48035 E=    -120.016088845746     steps=   73 RMS= 0.51620E-02 Markov E=    -120.015342707848     t=     2905.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48036 E=    -119.315027075596     steps=  127 RMS= 0.46453E-02 Markov E=    -120.016088845746     t=     2905.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48037 E=    -118.885082355408     steps=   72 RMS= 0.69820E-02 Markov E=    -120.016088845746     t=     2905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48038 E=    -119.965694899418     steps=   81 RMS= 0.72898E-02 Markov E=    -120.016088845746     t=     2905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48039 E=    -119.387138166844     steps=   89 RMS= 0.78535E-02 Markov E=    -120.016088845746     t=     2905.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48040 E=    -119.489523308882     steps=  107 RMS= 0.72167E-02 Markov E=    -120.016088845746     t=     2905.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48041 E=    -118.706619167530     steps=   94 RMS= 0.79252E-02 Markov E=    -120.016088845746     t=     2905.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48042 E=    -119.669146074817     steps=  142 RMS= 0.69339E-02 Markov E=    -120.016088845746     t=     2905.8
guidesymopt> initial guidesym value for identity orientation=    -20.23619109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16591721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16591721     iterations=    13 aa     -2.85223        -1.19541        -1.28743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42198392     iterations=     9 aa    -0.924853       -0.882368E-01    -3.00765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70548286     iterations=    17 aa     -1.58371        -1.71170        -1.33211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35363238     iterations=     9 aa     0.740600       -0.182813        -1.13597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91964840     iterations=    12 aa     -2.16000        0.926433        0.521672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67815491     iterations=    13 aa     0.895977        -1.11329       -0.495762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45079403     iterations=    14 aa      1.17622       -0.804479        -1.08042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71874112     iterations=    13 aa     -1.38569        -2.54610         1.04991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64145296     iterations=     9 aa      1.43897       -0.327999       -0.834087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81314041     iterations=    14 aa    -0.756308         2.18157         1.68029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35078480     iterations=     9 aa     0.573306       -0.490911        -2.03492    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16591721     iterations=    18 aa    -0.993681       -0.650543         2.74361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70548286     iterations=     8 aa      1.43400        -1.46647        0.488798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74835428     iterations=     7 aa     0.470204        -1.11018         1.26331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82407817     iterations=    17 aa    -0.429473         1.11910         2.14106    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16591721     iterations=    15 aa    -0.228416E-02    -2.42272       -0.643595    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16591721     iterations=    13 aa    -0.856313        0.195634         1.28622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71874112     iterations=    15 aa     -1.59288         1.91094       -0.404182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42198392     iterations=    10 aa     -1.87146         1.85147        0.519101    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16591721     iterations=     9 aa     0.625577        0.872265        -2.38690    
guidesymopt> BEST orientation guidesym value     -21.16591721     for aa     0.4914744560        0.8938160869        -2.172513848     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6691461     RMS=    0.6933907750E-02
guidesymcheck> mean and sd:         0.4161167464        0.3056388042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6205282357        1.6205282357       -3.6144368685
guidesymcheck> mean and sd:         0.4427361737        0.3837943511 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.4843402872        3.8065398864       -3.5360741869
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48043 E=    -119.860520365021     steps=  120 RMS= 0.61771E-02 Markov E=    -119.669146074817     t=     2905.9
guidesymopt> initial guidesym value for identity orientation=    -20.33313488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97997293    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99020953     iterations=    11 aa    -0.577774        0.609609        0.224901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97997293     iterations=    24 aa     -2.11211        0.774059        0.539352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68899095     iterations=     9 aa      1.38911       -0.428319       -0.678973    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99993527     iterations=     8 aa    -0.657106       -0.631500        0.119836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97997293     iterations=    12 aa    -0.976046       -0.984232        -2.70429    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99020953     iterations=    11 aa      2.30222       -0.665568        0.646213    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99993527     iterations=    11 aa      2.33188       -0.874033        -1.06369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99020953     iterations=    11 aa      2.53765        0.400981         1.01369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99993527     iterations=    13 aa     0.602878        -1.09065         2.49595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99020953     iterations=     9 aa     0.728315        0.865429        -2.47153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41847968     iterations=    13 aa     0.333723E-01    0.284058        -1.79075    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99993527     iterations=    11 aa    -0.411952       -0.840173        0.768364    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41447176     iterations=     9 aa      1.49438       -0.624403        -1.82147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73219992     iterations=    10 aa     0.309395        0.752477E-01   -0.557372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60890625     iterations=    10 aa     0.449755         2.08959        0.169639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97997293     iterations=    16 aa      1.04830       -0.349939E-01     1.47833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68899095     iterations=    10 aa     0.990040        -1.33680        -1.67788    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34016941     iterations=    10 aa     0.407477       -0.388582         1.44282    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99993527     iterations=     7 aa    -0.996879        0.579494E-01    -1.40352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52646877     iterations=    17 aa    -0.154418E-01    -1.41432        -2.04496    
guidesymopt> BEST orientation guidesym value     -20.99993527     for aa     0.6028784079        -1.090651272         2.495949020     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8605204     RMS=    0.6177147287E-02
guidesymcheck> mean and sd:         0.4459223005        0.2980174237 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.3640966046        1.3640966046       -3.8492920645
       2        1.5721843421        1.5721843421       -3.1671639162
guidesymcheck> suggest replacing atom        2 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48044 E=     -119.8893687959 steps=   76 RMS= 0.63953E-02                               t=     2906.0
guidesymcheck> suggest replacing atom       38 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48045 E=     -119.3112635322 steps=  181 RMS= 0.75710E-02                               t=     2906.1
guidesymcheck> mean and sd:         0.4773592984        0.3499812729 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6442666695        3.0083632741       -3.2957285424
guidesymcheck> new minimum improves the energy from     -119.8605204     to     -119.8893688    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48046 E=    -120.209109076362     steps=  120 RMS= 0.50644E-02 Markov E=    -119.889368795908     t=     2906.1
guidesymopt> initial guidesym value for identity orientation=    -20.43453380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36847745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52855388     iterations=     7 aa     0.730629         2.24710        -1.78259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89604928     iterations=    14 aa      2.19930       -0.587867E-01    -1.00410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95322248     iterations=    15 aa      1.04407        0.498235E-02     1.49474    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36847745     iterations=     7 aa     0.498135E-01     1.07724         1.49615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52855388     iterations=    10 aa      1.26999        0.889499         1.78793    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72832941     iterations=    16 aa    -0.498486         2.10074         1.60349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95645231     iterations=    11 aa    -0.415748E-01   -0.804660        -1.38272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23956620     iterations=    12 aa     0.941659E-01    -1.07161         1.82254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23956620     iterations=    14 aa     0.152997        -1.08432         1.91638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97316282     iterations=    17 aa     -1.03630        0.321195         1.09625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54022070     iterations=    10 aa      1.08502       -0.126861        0.406038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53392176     iterations=    12 aa     0.104703       -0.210746E-01     1.21005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95322248     iterations=    17 aa     -2.19682        0.576419        0.604895    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36847745     iterations=    10 aa     -1.67048         2.30396        -1.49413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66806173     iterations=     7 aa     -1.77785        0.317609         1.98969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79348370     iterations=    15 aa     0.211996        -2.04832        -2.34242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95645231     iterations=    14 aa     -2.25732        -1.88984         1.14020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70699728     iterations=     7 aa      2.22004        0.111630        -1.84059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31296387     iterations=    15 aa     -2.17856        -1.52346       -0.520999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47443183     iterations=     8 aa     -1.29166        -1.05375        0.469849    
guidesymopt> BEST orientation guidesym value     -21.36847745     for aa     0.4981352611E-01     1.077238137         1.496147913     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2091091     RMS=    0.5064411332E-02
guidesymcheck> mean and sd:         0.4075737868        0.3279844015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.9906042271        1.9906042271       -3.6040924678
guidesymcheck> mean and sd:         0.3971521796        0.2858916183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5116870261        2.0861557385       -3.5865828039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48047 E=    -120.210516602872     steps=   62 RMS= 0.65244E-02 Markov E=    -120.209109076362     t=     2906.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48048 E=    -120.113023200551     steps=   56 RMS= 0.46244E-02 Markov E=    -120.210516602872     t=     2906.2
guidesymopt> initial guidesym value for identity orientation=    -20.41038744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.75916189    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.75916189     iterations=    15 aa      1.27572        -2.28476         1.34473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90016064     iterations=    14 aa      2.08333        -2.46687        0.487271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90016064     iterations=    11 aa     0.425542         3.21548       -0.479786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.29223834     iterations=    16 aa    -0.639739       -0.662637        0.327894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.29223834     iterations=    15 aa    -0.842609       -0.376098       -0.383761    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92518255     iterations=    12 aa     0.404109        -2.32222       -0.402133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77791026     iterations=     8 aa    -0.583338         1.15070        0.187841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86339715     iterations=     7 aa      2.57127        0.881914E-01    -1.20905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91991874     iterations=    20 aa    -0.100327         1.05443        -1.04237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90016064     iterations=     8 aa     -2.58845         1.28673       -0.328438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29223834     iterations=    13 aa    -0.810741       -0.433197       -0.252119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74431258     iterations=    11 aa    -0.566439        0.412032        -2.34192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74431258     iterations=    17 aa    -0.426061        0.781927        -3.17397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92518255     iterations=    13 aa     0.318971        0.885708        -1.72592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51340048     iterations=    11 aa      1.56907        0.560640        -2.02566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29223834     iterations=     8 aa     0.130771         2.40290        0.922470    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.75916189     iterations=     8 aa      1.06176       -0.748333        -2.40307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29223834     iterations=     8 aa    -0.999915        0.438189        -1.90794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77791026     iterations=    13 aa     -1.09277        0.798804        0.988064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29223834     iterations=    11 aa      2.33532       -0.310506       -0.799492    
guidesymopt> BEST orientation guidesym value     -21.75916189     for aa      1.275718385        -2.284760585         1.344725395     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1130232     RMS=    0.4624392081E-02
guidesymcheck> mean and sd:         0.3594693583        0.3033049080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5067980553        1.5067980553       -3.5642428025
guidesymcheck> mean and sd:         0.3808706412        0.4073401552 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.6234123190        3.4995106916       -3.5778610104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48049 E=    -120.112912367737     steps=   50 RMS= 0.63707E-02 Markov E=    -120.113023200551     t=     2906.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48050 E=    -119.318420000392     steps=  122 RMS= 0.77466E-02 Markov E=    -120.112912367737     t=     2906.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48051 E=    -119.518371371979     steps=   96 RMS= 0.70709E-02 Markov E=    -120.112912367737     t=     2906.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48052 E=    -119.466414006814     steps=   76 RMS= 0.65176E-02 Markov E=    -120.112912367737     t=     2906.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48053 E=    -120.111935181090     steps=   65 RMS= 0.70744E-02 Markov E=    -120.112912367737     t=     2906.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48054 E=    -119.699050779404     steps=   87 RMS= 0.60086E-02 Markov E=    -120.111935181090     t=     2906.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48055 E=    -119.354151774841     steps=   77 RMS= 0.72151E-02 Markov E=    -120.111935181090     t=     2906.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48056 E=    -120.022924135110     steps=  119 RMS= 0.79740E-02 Markov E=    -120.111935181090     t=     2906.7
guidesymopt> initial guidesym value for identity orientation=    -20.45935143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.82282922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94155804     iterations=    13 aa     0.232670       -0.484594        -2.96999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.11488481     iterations=     9 aa    -0.188313         1.03712       -0.875207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90978628     iterations=     7 aa     -1.26053        -1.68528         1.79426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94155804     iterations=     6 aa     0.367323       -0.137728        -1.47024    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95250530     iterations=    12 aa     0.904523        -1.41147        -2.38010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.37940622     iterations=    12 aa     0.608513E-01    -1.05983         1.80595    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82406337     iterations=     7 aa      2.24696        0.122137        -1.78840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89301092     iterations=    12 aa      1.02067       -0.446258        0.689689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11488481     iterations=    12 aa     0.130478        -2.20458       -0.696434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94155804     iterations=     9 aa    -0.542050E-01    0.477386         2.56202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01879002     iterations=    11 aa    -0.267583        -1.34667         1.13305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72542492     iterations=    15 aa    -0.983072        -2.54711       -0.399733    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.82282922     iterations=     8 aa     -2.06561         1.68177        -1.37664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01879002     iterations=     9 aa     -1.15775       -0.583647       -0.414294    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.82282922     iterations=    12 aa    -0.651523         1.13214         2.44212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94155804     iterations=    13 aa     -1.20709         2.83973       -0.557310    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.82282922     iterations=     8 aa     0.507312        0.834793        0.538016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.37940622     iterations=    15 aa      2.33563       -0.665296       -0.947212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02262985     iterations=    10 aa    -0.888597        0.922573E-01     1.63676    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.82282922     iterations=    19 aa     -2.18055         1.38214        -1.30031    
guidesymopt> BEST orientation guidesym value     -21.82282922     for aa     0.5073118182        0.8347928869        0.5380160694     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0229241     RMS=    0.7974038848E-02
guidesymcheck> mean and sd:         0.3940635428        0.4037894053 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.5500550786        2.5500550786       -3.5944749127
guidesymcheck> mean and sd:         0.3639513188        0.3047244760 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4287881820        1.8400050369       -3.7150073954
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48057 E=    -119.474999475725     steps=   92 RMS= 0.73166E-02 Markov E=    -120.022924135110     t=     2906.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48058 E=    -120.104950648641     steps=   53 RMS= 0.64187E-02 Markov E=    -120.022924135110     t=     2906.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.37796572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.74228429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66670616     iterations=    17 aa     -1.65623       -0.595258E-01   -0.415276E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97968319     iterations=     9 aa     -2.15731        0.809717        0.529550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77468743     iterations=    15 aa     0.664181         1.26911        -1.44334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71189108     iterations=    12 aa    -0.554210         2.38103       -0.740948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74346945     iterations=     9 aa    -0.393643        0.499707       -0.956981    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.74228429     iterations=     8 aa     -2.22461         1.23042        -1.26723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66670616     iterations=     7 aa      1.42495       -0.535296       -0.680660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69224677     iterations=    12 aa      1.19976         1.24526         1.74357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70912168     iterations=    13 aa      1.29978         1.31853       -0.912096    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54540588     iterations=     9 aa    -0.260522         1.25162        -1.89271    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.74228429     iterations=    12 aa     0.880487        0.433109       -0.516328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74346945     iterations=    18 aa      2.05830        -1.48711       -0.172145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23017198     iterations=    16 aa     -1.31628         2.38000         1.32054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51229435     iterations=     8 aa    -0.578197        0.648662E-01     2.26638    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.74228429     iterations=    11 aa     0.548313        0.809625        0.437225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79042226     iterations=     9 aa     0.709489         1.78149        0.660238    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.74228429     iterations=    14 aa     -2.31444        0.128965       -0.869961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23017198     iterations=    12 aa    -0.944471        0.765036        -2.40344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59965518     iterations=     8 aa    -0.805242         1.96643        -1.12540    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.74228429     iterations=     8 aa     0.899592        0.400627       -0.586385    
guidesymopt> BEST orientation guidesym value     -21.74228429     for aa     -2.324082253        0.2408068367       -0.9169475089     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1049506     RMS=    0.6418736412E-02
guidesymcheck> mean and sd:         0.3537836461        0.2963801238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3961419261        1.3961419261       -3.6820942052
guidesymcheck> mean and sd:         0.3845019794        0.4082105174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.5802951645        3.4293067169       -3.5521728397
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48059 E=    -119.832710297850     steps=   90 RMS= 0.69167E-02 Markov E=    -120.104950648641     t=     2906.9
guidesymopt> initial guidesym value for identity orientation=    -20.45846830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75523488    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.53818825     iterations=    13 aa      1.56766        -2.20299         1.40594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57426169     iterations=     7 aa     -1.31715        0.825559         1.47623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91124162     iterations=    16 aa      1.05046        0.198152         1.95278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91124162     iterations=    13 aa     -2.33678        -1.38197         1.27843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21968672     iterations=    19 aa     0.393061        -3.25409        -1.41239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90895664     iterations=    18 aa    -0.925638        0.221229         1.38219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25008411     iterations=     6 aa     -2.77464       -0.448240       -0.832681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72304834     iterations=    16 aa     0.595433        -1.80676        -2.30974    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53818825     iterations=     9 aa      1.08248       -0.240426        -1.71161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82721407     iterations=    12 aa      1.57464         1.60016       -0.465753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57426169     iterations=    13 aa     0.613124         1.30515       -0.910826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57143032     iterations=     9 aa    -0.254840         1.19942        -1.73896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90895664     iterations=     7 aa    -0.961472        0.145824         1.53667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53124433     iterations=     9 aa    -0.919314       -0.704075         1.16286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54248849     iterations=     9 aa     0.758721         1.77058        -2.01664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91124162     iterations=    21 aa     0.809165       -0.421978        0.730425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91124162     iterations=    10 aa     -2.42926       -0.352660E-01    0.899074    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.53818825     iterations=    12 aa     -2.06683         1.65891        -1.36423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91124162     iterations=    15 aa     -1.81789         1.34796        0.251157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90895664     iterations=    18 aa     -2.67970        -1.27629        -1.36598    
guidesymopt> BEST orientation guidesym value     -21.53818825     for aa      1.567659230        -2.202991528         1.405937671     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8327103     RMS=    0.6916686159E-02
guidesymcheck> mean and sd:         0.3729998339        0.3195997186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7249958253        1.7249958253       -3.4249799901
guidesymcheck> mean and sd:         0.4160534021        0.4075059905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.2353801972        3.0313920801       -3.6009937805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48060 E=    -119.130858858203     steps=  130 RMS= 0.76624E-02 Markov E=    -119.832710297850     t=     2907.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48061 E=    -119.186739549204     steps=   78 RMS= 0.68568E-02 Markov E=    -119.832710297850     t=     2907.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48062 E=    -119.413064775089     steps=  115 RMS= 0.79977E-02 Markov E=    -119.832710297850     t=     2907.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48063 E=    -119.809710657876     steps=  127 RMS= 0.72711E-02 Markov E=    -119.832710297850     t=     2907.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48064 E=    -119.828109702766     steps=   92 RMS= 0.68868E-02 Markov E=    -119.832710297850     t=     2907.3
guidesymopt> initial guidesym value for identity orientation=    -20.48667390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59674933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73727629     iterations=     7 aa     -1.70267       -0.673811         1.08671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03734110     iterations=    11 aa      1.70337         2.10288        -1.15992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03734110     iterations=    12 aa    -0.762459       -0.851558        -2.53655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78319335     iterations=    12 aa    -0.357888         1.10592       -0.277845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73727629     iterations=     8 aa      1.16206         1.36913         1.93473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73727629     iterations=     8 aa     -1.61388        -1.01805         1.34026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03734110     iterations=    15 aa     0.903968       -0.144670         1.43943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78319335     iterations=    13 aa      1.55838        -1.28915        0.526799    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.59674933     iterations=    16 aa      1.83765        -2.08555         1.47325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84673286     iterations=    13 aa      1.89165        -1.31239        0.368687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84812246     iterations=     7 aa     -2.18622        -1.79436        0.148837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48353349     iterations=     8 aa    -0.167476        0.218760        0.566248E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04350905     iterations=    11 aa     -2.61990       -0.503850        0.935447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84673286     iterations=    14 aa      1.25070        -1.90039       -0.303101E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60989048     iterations=    15 aa      1.84212       -0.793651         1.44446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29090071     iterations=    13 aa    -0.751880       -0.523347       -0.613372E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59108723     iterations=     8 aa     0.618310       -0.849049        -1.58984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40631249     iterations=    15 aa      2.62943        -1.25973       -0.153554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92186689     iterations=    18 aa     0.544807         1.11653        -2.04143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29090071     iterations=    12 aa     0.154852        -1.09210         1.96356    
guidesymopt> BEST orientation guidesym value     -21.59674933     for aa      1.066774313       -0.7390703797        -2.374084075     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8281097     RMS=    0.6886844411E-02
guidesymcheck> mean and sd:         0.4063263607        0.3791720832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.1260841515        2.1260841515       -3.6031581290
guidesymcheck> mean and sd:         0.3652319634        0.2918611110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5583067034        1.9197568860       -3.4093853524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48065 E=    -120.040018053539     steps=  105 RMS= 0.76925E-02 Markov E=    -119.828109702766     t=     2907.4
guidesymopt> initial guidesym value for identity orientation=    -20.33035192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45878432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54141075     iterations=     9 aa      1.04938        -1.85906       -0.808900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82986386     iterations=    10 aa    -0.715399         1.93507        -1.72389    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48015256     iterations=    10 aa      1.09698        -1.22780       -0.262498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77820777     iterations=    10 aa      1.24986         2.34750       -0.867593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77820777     iterations=    12 aa     -2.52708        0.447844        0.704733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42112810     iterations=    11 aa     0.321266         1.52553        0.951701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82986386     iterations=    15 aa    -0.720249         1.93120        -1.72050    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45878432     iterations=    11 aa     0.496585        0.824049        0.597010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89993119     iterations=    14 aa      1.23887        -1.76313       -0.929925E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86768831     iterations=    15 aa    -0.922313         1.99725       -0.336362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48015256     iterations=    11 aa      1.37596       -0.895829        0.141942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86768831     iterations=     8 aa     0.905898       -0.398084        0.785006    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45878432     iterations=    11 aa     -1.93606         1.92637        -1.39367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63552455     iterations=     9 aa      1.28129         1.83037       -0.261021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63964382     iterations=     8 aa      1.87737        0.714689        -1.39477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79525138     iterations=     8 aa    -0.613479        -2.91166        0.355914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66796642     iterations=     8 aa     -1.36992        0.557654       -0.692048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44571846     iterations=     8 aa     0.964133         2.19572         1.34929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14362390     iterations=    14 aa    -0.642787       -0.677869        0.368683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61913132     iterations=     7 aa    -0.306467       -0.357390        0.320150    
guidesymopt> BEST orientation guidesym value     -21.45878432     for aa      1.013114162       -0.8036800794        -2.477654340     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0400181     RMS=    0.7692497806E-02
guidesymcheck> mean and sd:         0.4218486655        0.4256682643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.3285558888        2.3285558888       -3.5285919409
guidesymcheck> mean and sd:         0.4045414819        0.3640781380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7551603299        2.0807041295       -3.4036851389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48066 E=    -118.950392276965     steps=   77 RMS= 0.76029E-02 Markov E=    -120.040018053539     t=     2907.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48067 E=    -119.701060739512     steps=   71 RMS= 0.72348E-02 Markov E=    -120.040018053539     t=     2907.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48068 E=    -118.440375532927     steps=  113 RMS= 0.69300E-02 Markov E=    -120.040018053539     t=     2907.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48069 E=    -118.835738765781     steps=  193 RMS= 0.65570E-02 Markov E=    -120.040018053539     t=     2907.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48070 E=    -118.963503730293     steps=   87 RMS= 0.79111E-02 Markov E=    -120.040018053539     t=     2907.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48071 E=    -120.019414527666     steps=   92 RMS= 0.71985E-02 Markov E=    -120.040018053539     t=     2907.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48072 E=    -118.958948136534     steps=   94 RMS= 0.71557E-02 Markov E=    -120.040018053539     t=     2907.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48073 E=    -119.528900693416     steps=   91 RMS= 0.63872E-02 Markov E=    -120.040018053539     t=     2907.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48074 E=    -119.958143305572     steps=   88 RMS= 0.62909E-02 Markov E=    -120.040018053539     t=     2907.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48075 E=    -119.742362039000     steps=   78 RMS= 0.59765E-02 Markov E=    -120.040018053539     t=     2908.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48076 E=    -118.879223707385     steps=   92 RMS= 0.67565E-02 Markov E=    -120.040018053539     t=     2908.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48077 E=    -119.688261852973     steps=   93 RMS= 0.76943E-02 Markov E=    -120.040018053539     t=     2908.1
guidesymopt> initial guidesym value for identity orientation=    -20.42395177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85663459    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06607175     iterations=    13 aa    -0.988621        0.293367        0.999855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72599087     iterations=    11 aa    -0.407081        -1.29529       -0.147264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61406171     iterations=    12 aa     -2.67192         1.36981        0.224048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72486481     iterations=     9 aa    -0.990919       -0.405918        0.100337    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72599087     iterations=     7 aa     0.888951         1.57153       -0.426719    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06607175     iterations=    10 aa    -0.763211        0.626490        0.270971    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59985974     iterations=     9 aa    -0.993732         2.17159       -0.770605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58011808     iterations=     9 aa      2.20029        0.168051        0.328140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61406171     iterations=     7 aa    -0.179162       -0.163185        -2.15061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66027660     iterations=    13 aa      1.45599         1.05323        -1.91312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71725980     iterations=     9 aa    -0.827399        -1.93101        -2.40447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85994660     iterations=     7 aa     0.108395       -0.713021       -0.820278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37757093     iterations=     7 aa      2.61729        0.391536        -1.49541    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29661327     iterations=    22 aa     0.688410E-01     1.01539         1.45311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65466422     iterations=     9 aa      1.69803       -0.972313        0.929534    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85994660     iterations=     8 aa    -0.297878       -0.757523        -1.81838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64172772     iterations=     5 aa     0.350530       -0.576645         2.57512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.24838065     iterations=    13 aa      2.07166        -1.57479        -1.25430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85994660     iterations=    12 aa     -1.53211         1.90345        0.878675E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72599087     iterations=    11 aa    -0.553546        -1.24684       -0.337767    
guidesymopt> BEST orientation guidesym value     -21.29661327     for aa     0.6884099098E-01     1.015390355         1.453106359     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6882619     RMS=    0.7694305173E-02
guidesymcheck> mean and sd:         0.4570550242        0.4934939564 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        2.3835979805        2.3835979805       -3.4188225852
      28        2.7867423019        2.7867423019       -2.4724463932
guidesymcheck> suggest replacing atom       28 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48078 E=     -119.5679820857 steps=   88 RMS= 0.65900E-02                               t=     2908.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48079 E=     -119.3141987294 steps=   84 RMS= 0.68564E-02                               t=     2908.2
guidesymcheck> mean and sd:         0.4102727732        0.3516071299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9125977882        2.3976343864       -3.5913086980
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48080 E=    -118.300929501164     steps=   84 RMS= 0.79119E-02 Markov E=    -119.688261852973     t=     2908.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48081 E=    -120.497741985826     steps=  139 RMS= 0.72205E-02 Markov E=    -119.688261852973     t=     2908.3
guidesymopt> initial guidesym value for identity orientation=    -20.12667730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92766589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25463507     iterations=    11 aa     0.753841       -0.603285         1.86948    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99232411     iterations=     7 aa     0.962818        -2.34492         1.24723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67776772     iterations=    12 aa      1.91989         1.15842       -0.998470E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37656929     iterations=    11 aa     0.589094         2.23553        -1.28453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69665326     iterations=    19 aa    -0.574255E-02     2.44556       -0.620208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37656929     iterations=     6 aa      1.26208        0.575140         2.03426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48398494     iterations=     9 aa      1.11700         1.41793        0.303826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54255845     iterations=     6 aa     -2.74451       -0.693593        -1.59949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67776772     iterations=     9 aa      2.28126        0.284070       -0.544078    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46595541     iterations=    11 aa     -1.14479        -2.66605        0.206435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46595541     iterations=    10 aa      3.20716       -0.783541        0.342911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46595541     iterations=     7 aa     -2.86091       -0.430937       -0.179759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92766589     iterations=     9 aa    -0.764288        -2.31235       -0.996304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25463507     iterations=    13 aa    -0.762113       -0.525009        -1.61938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67776772     iterations=    13 aa    -0.980799        0.493513        -2.02393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75497059     iterations=    10 aa     -1.64538        0.356362       -0.362564    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99232411     iterations=     9 aa      1.34686        -2.26118         1.34973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67776772     iterations=    11 aa    -0.779930       -0.454720       -0.199718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26585569     iterations=    10 aa     0.160598         2.82390        -1.39449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67776772     iterations=    17 aa     0.458487        -1.11496         2.41756    
guidesymopt> BEST orientation guidesym value     -20.99232411     for aa      1.346859697        -2.261180645         1.349727337     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4977420     RMS=    0.7220529871E-02
guidesymcheck> mean and sd:         0.4664417446        0.3778132820 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6395896911        1.6395896911       -3.5203442429
      16        1.8883635230        1.8883635230       -3.0189328870
guidesymcheck> suggest replacing atom       16 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48082 E=     -120.0097126103 steps=   50 RMS= 0.57650E-02                               t=     2908.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48083 E=     -119.5804494882 steps=   77 RMS= 0.71812E-02                               t=     2908.4
guidesymcheck> mean and sd:         0.4777006736        0.3919417468 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.7226973075        3.3622869986       -2.6427203139
      28        1.8802265074        3.1875411795       -3.1683659848
guidesymcheck> suggest replacing atom       28 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48084 E=     -119.3278554921 steps=   59 RMS= 0.62881E-02                               t=     2908.5
guidesymcheck> suggest replacing atom       38 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48085 E=     -119.1324890079 steps=   62 RMS= 0.73951E-02                               t=     2908.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48086 E=    -119.490105040491     steps=   97 RMS= 0.59979E-02 Markov E=    -120.497741985826     t=     2908.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48087 E=    -119.512103604006     steps=  112 RMS= 0.63298E-02 Markov E=    -120.497741985826     t=     2908.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48088 E=    -120.004496830281     steps=  148 RMS= 0.68522E-02 Markov E=    -120.497741985826     t=     2908.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48089 E=    -119.156920287782     steps=  102 RMS= 0.77291E-02 Markov E=    -120.497741985826     t=     2908.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48090 E=    -119.790084208930     steps=   95 RMS= 0.52705E-02 Markov E=    -120.497741985826     t=     2908.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48091 E=    -120.527327014869     steps=   69 RMS= 0.65111E-02 Markov E=    -120.497741985826     t=     2908.8
guidesymopt> initial guidesym value for identity orientation=    -20.17685738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60046902    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74883696     iterations=     9 aa     0.174855       -0.807418       -0.896833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50376382     iterations=    10 aa    -0.980013        -1.53570        -1.17655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47208161     iterations=     7 aa     0.264160        0.141883       -0.465237    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74883696     iterations=    15 aa     0.808628       -0.239987         1.12236    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82035393     iterations=    13 aa      1.38774        0.457493        0.472800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37972748     iterations=     9 aa     0.203414E-01     1.48877        -1.92743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74883696     iterations=    12 aa     -2.26096        -1.78737         1.21291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60046902     iterations=    11 aa     -1.41955         1.01041        -2.57962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67057922     iterations=    13 aa     0.314471E-01     1.01965        -1.24405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50376382     iterations=    13 aa    -0.146259        -1.68985       -0.476119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55234563     iterations=    29 aa    -0.357746         2.02004        -1.20929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74592033     iterations=     8 aa      2.12944        0.750520       -0.371388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29794305     iterations=     8 aa     -2.72393       -0.610270        0.454672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60046902     iterations=    16 aa     0.562524        -1.28914         1.80375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74883696     iterations=    16 aa     0.590300E-01   -0.845375        -1.16669    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01066296     iterations=    21 aa    -0.388575        -2.23079        0.729176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82035393     iterations=    19 aa      1.36381       -0.582585       -0.706961    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01066296     iterations=     8 aa      1.13433        -2.29836         1.30337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50376382     iterations=    10 aa     -1.99367       -0.861587        -1.92798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60046902     iterations=    12 aa    -0.882310       -0.805637       -0.342665    
guidesymopt> BEST orientation guidesym value     -21.01066296     for aa    -0.3885749502        -2.230785510        0.7291760691     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5273270     RMS=    0.6511121842E-02
guidesymcheck> mean and sd:         0.4823288738        0.4312827382 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.7906657934        1.7906657934       -3.6951332045
      16        1.9988575497        1.9988575497       -3.0155670342
guidesymcheck> suggest replacing atom       16 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48092 E=     -120.1824183632 steps=   51 RMS= 0.78445E-02                               t=     2908.9
guidesymcheck> suggest replacing atom        4 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48093 E=     -119.3876365025 steps=   96 RMS= 0.69843E-02                               t=     2908.9
guidesymcheck> mean and sd:         0.4906436417        0.4780240528 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.1750379677        3.7311924103       -3.4867544041
      38        2.4187698935        3.7962346031       -3.3971580137
guidesymcheck> suggest replacing atom       38 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48094 E=     -119.2217392061 steps=   93 RMS= 0.67965E-02                               t=     2909.0
guidesymcheck> suggest replacing atom       28 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48095 E=     -120.4003012239 steps=   67 RMS= 0.74542E-02                               t=     2909.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48096 E=    -119.901839355640     steps=   76 RMS= 0.55809E-02 Markov E=    -120.527327014869     t=     2909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48097 E=    -119.789531144349     steps=   61 RMS= 0.72958E-02 Markov E=    -120.527327014869     t=     2909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48098 E=    -120.526529129340     steps=   72 RMS= 0.60618E-02 Markov E=    -120.527327014869     t=     2909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48099 E=    -120.562282627297     steps=   75 RMS= 0.69799E-02 Markov E=    -120.526529129340     t=     2909.2
guidesymopt> initial guidesym value for identity orientation=    -20.22809614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00498008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46757002     iterations=     9 aa      2.26697         1.23734         2.05383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63815682     iterations=    11 aa     -1.06104        -1.44476        -1.25792    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00498008     iterations=    10 aa    -0.934230       -0.755859        -2.87491    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01332328     iterations=    13 aa     -1.80682        -1.00677       -0.507989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46034699     iterations=     8 aa     0.271522        -1.42277        0.619943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00498008     iterations=    14 aa     0.923875        0.913587         3.08870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56164663     iterations=     9 aa     -2.73285        -1.21952       -0.188131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90036028     iterations=    17 aa      2.06025        -1.64218        -1.23446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78270778     iterations=    17 aa     -1.66199        0.569098       -0.478659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90036028     iterations=     8 aa    -0.943676       -0.846815E-01    -1.00289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50798616     iterations=     9 aa    -0.711782         2.60038        0.811964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56164663     iterations=    14 aa     -3.03839        0.489156       -0.282872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58211628     iterations=     9 aa     0.706988        -1.45839         2.07739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78270778     iterations=    15 aa     -1.40170         1.20547        -1.02032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56164663     iterations=    12 aa     -2.94976        0.973322       -0.294533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49330675     iterations=    21 aa      1.03977        -2.11678       -0.842972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49424233     iterations=    13 aa     0.640519E-01    0.616872        0.685104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49424233     iterations=     8 aa    -0.439065        0.598870         2.09963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78270778     iterations=    11 aa      1.34669        0.494672        0.587654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44219056     iterations=    10 aa     -1.19925       -0.536773         1.60565    
guidesymopt> BEST orientation guidesym value     -21.01332328     for aa     -1.806816830        -1.006765850       -0.5079890866     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5622826     RMS=    0.6979854065E-02
guidesymcheck> mean and sd:         0.4556875064        0.4067449829 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4746779096        0.4465979496 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9385964661        3.5148090925       -3.1635498336
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48100 E=    -120.112713593980     steps=   88 RMS= 0.52961E-02 Markov E=    -120.562282627297     t=     2909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48101 E=    -120.073961293622     steps=   65 RMS= 0.73626E-02 Markov E=    -120.562282627297     t=     2909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48102 E=    -119.539833205404     steps=   83 RMS= 0.63148E-02 Markov E=    -120.562282627297     t=     2909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48103 E=    -119.724577233296     steps=   72 RMS= 0.62011E-02 Markov E=    -120.562282627297     t=     2909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48104 E=    -119.863675860353     steps=  157 RMS= 0.77718E-02 Markov E=    -120.562282627297     t=     2909.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48105 E=    -119.109445214466     steps=   73 RMS= 0.63042E-02 Markov E=    -120.562282627297     t=     2909.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48106 E=    -120.201176119886     steps=  102 RMS= 0.64081E-02 Markov E=    -120.562282627297     t=     2909.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48107 E=    -119.156660654911     steps=   71 RMS= 0.71298E-02 Markov E=    -120.562282627297     t=     2909.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48108 E=    -118.808311618497     steps=  147 RMS= 0.74833E-02 Markov E=    -120.562282627297     t=     2909.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48109 E=    -119.688446590971     steps=  122 RMS= 0.74120E-02 Markov E=    -120.562282627297     t=     2909.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48110 E=    -119.244689296243     steps=   79 RMS= 0.48255E-02 Markov E=    -120.562282627297     t=     2909.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48111 E=    -119.450825972236     steps=  136 RMS= 0.66766E-02 Markov E=    -120.562282627297     t=     2909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48112 E=    -119.929310514151     steps=  170 RMS= 0.60318E-02 Markov E=    -120.562282627297     t=     2910.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48113 E=    -119.923877197998     steps=   77 RMS= 0.76742E-02 Markov E=    -120.562282627297     t=     2910.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48114 E=    -120.548803244126     steps=   61 RMS= 0.69998E-02 Markov E=    -120.562282627297     t=     2910.1
guidesymopt> initial guidesym value for identity orientation=    -20.17692322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97576273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52878057     iterations=    12 aa    -0.219967        0.990448       -0.975490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58547463     iterations=    14 aa      1.49639       -0.958578         1.18760    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99835881     iterations=     7 aa      1.37311        -2.19867         1.39076    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99835881     iterations=     7 aa     -1.74205        -1.24826       -0.170407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46285511     iterations=    12 aa      2.12161        0.153878         1.10948    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44974522     iterations=     6 aa     -2.61640        0.388263         1.37860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52878057     iterations=    18 aa      1.75328        -1.29349        0.211263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97576273     iterations=    13 aa     0.703439       -0.401737        0.736990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58547463     iterations=    14 aa      1.72544       -0.693017         1.45001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86362238     iterations=    14 aa      2.35929       -0.168087       -0.760962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42830155     iterations=    11 aa     -1.57819       -0.543776        -1.67630    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40302655     iterations=     9 aa     -1.09517        0.381537        0.242815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54604283     iterations=    13 aa    -0.962767        -1.62724        -2.54856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61396399     iterations=     8 aa    -0.254190        0.251600        -1.59727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41878301     iterations=     8 aa      2.73295        0.207691        0.624956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40302655     iterations=    11 aa     0.911251        -1.87344       -0.818248    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99835881     iterations=    18 aa      1.09401        0.264995E-01    -1.34987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54604283     iterations=    14 aa      1.34931        0.349130         1.30496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76493757     iterations=    12 aa      1.16066        0.972833         1.14330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97576273     iterations=    11 aa     -1.54071         1.77650        0.509414E-01
guidesymopt> BEST orientation guidesym value     -20.99835881     for aa      1.373111540        -2.198668475         1.390755147     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5488032     RMS=    0.6999765834E-02
guidesymcheck> mean and sd:         0.4504992967        0.3654964664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7835978901        1.7835978901       -3.0271226769
guidesymcheck> mean and sd:         0.4451194946        0.3668072847 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.5472038754        2.1302252066       -3.6984718319
      56        2.0754974159        2.3485605027       -3.7960913366
guidesymcheck> suggest replacing atom       56 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48115 E=     -120.6050820425 steps=   76 RMS= 0.65051E-02                               t=     2910.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48116 E=     -120.5621997842 steps=   58 RMS= 0.71798E-02                               t=     2910.2
guidesymcheck> new minimum improves the energy from     -120.5488032     to     -120.6050820    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48117 E=    -120.603569974072     steps=   69 RMS= 0.75835E-02 Markov E=    -120.605082042454     t=     2910.2
guidesymopt> initial guidesym value for identity orientation=    -20.10006766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34634026    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63252227     iterations=     9 aa     0.502817       -0.680640       -0.128798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15115073     iterations=     6 aa     0.547011       -0.158205E-01   -0.311116    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70766699     iterations=    16 aa    -0.750193        -1.89963         1.68681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15705858     iterations=    13 aa      1.75576        -2.08458         1.41378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70766699     iterations=     8 aa     0.986575        -1.31291        -1.47854    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70766699     iterations=    10 aa     -1.06336        -1.59949         1.42031    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15705858     iterations=    22 aa     0.781496        0.562714       -0.282438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54537078     iterations=    19 aa     0.566985         1.12134        -2.04776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43104723     iterations=    12 aa      1.30623        0.828049         1.81182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99254716     iterations=     9 aa      2.47253        -1.03886       -0.364154    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15705858     iterations=    10 aa    -0.564500        -2.17642        0.601222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17561079     iterations=     8 aa    -0.473131        0.117108E-01     1.61617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32774294     iterations=     9 aa     -1.09801         1.19063        0.856988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87483314     iterations=     9 aa     -1.05158        0.225680        -1.64275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25892745     iterations=    10 aa     0.794225         2.71145         1.37225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87483314     iterations=     7 aa      1.65763         1.44045        0.336176E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63252227     iterations=    17 aa    -0.966239       -0.840619        -2.84631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31016476     iterations=     8 aa    -0.649262E-01     2.69378        -1.45331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70766699     iterations=     7 aa     0.973564         1.32946         1.49727    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18880350     iterations=     8 aa     -1.22454        0.337279       -0.887437    
guidesymopt> BEST orientation guidesym value     -21.15705858     for aa    -0.5644998877        -2.176423037        0.6012216812     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6035700     RMS=    0.7583519516E-02
guidesymcheck> mean and sd:         0.4332544820        0.3605863086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4344967037        0.3829534648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7519948717        2.8982083633       -2.9921246826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48118 E=    -119.998406888753     steps=   98 RMS= 0.71894E-02 Markov E=    -120.603569974072     t=     2910.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48119 E=    -120.700312192769     steps=   86 RMS= 0.64981E-02 Markov E=    -120.603569974072     t=     2910.4
guidesymopt> initial guidesym value for identity orientation=    -20.02261104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86391139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45655932     iterations=    16 aa    -0.867260E-01   -0.953275        0.772599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15326899     iterations=     5 aa      1.07105        0.259631        0.971148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97712239     iterations=     8 aa    -0.719636       -0.349877         2.71492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45655932     iterations=    11 aa    -0.522896       -0.771966       -0.161273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46158932     iterations=    11 aa     -2.29091        -1.67018         1.18891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39082785     iterations=    13 aa     -1.05697        0.257293        0.652733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15326899     iterations=    13 aa     0.114156        -1.31251        -2.09725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24703699     iterations=     8 aa    -0.463745         1.92304         1.03402    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87741024     iterations=    15 aa     -1.02872        0.458430        -1.98058    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87741024     iterations=    16 aa      2.32342       -0.655288       -0.979050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50459992     iterations=    13 aa     -1.01811        -1.65365         1.46417    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87741024     iterations=    13 aa      2.20222        0.486520       -0.489800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27160312     iterations=    12 aa    -0.583870        -2.56198        0.275311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13497271     iterations=    18 aa      1.31544        -1.91880       -0.696057    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87741024     iterations=    19 aa     0.750655         2.15741        0.620914    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87741024     iterations=    20 aa      1.00008         2.02148        0.489870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86391139     iterations=     6 aa     0.168010        0.965108         1.15997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50459992     iterations=    14 aa      1.40518       -0.420107       -0.474140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15326899     iterations=    15 aa      1.06125        0.356303         1.12491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50459992     iterations=    16 aa    -0.590088         2.29802         2.59566    
guidesymopt> BEST orientation guidesym value     -20.87741024     for aa      1.000075199         2.021482073        0.4898697922     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7003122     RMS=    0.6498077109E-02
guidesymcheck> mean and sd:         0.4634656832        0.3469901939 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518399612        0.3437376777 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5245140640        1.9420094244       -3.6945834252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48120 E=    -119.526520280874     steps=  107 RMS= 0.62819E-02 Markov E=    -120.700312192769     t=     2910.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48121 E=    -120.089685745873     steps=  117 RMS= 0.72378E-02 Markov E=    -120.700312192769     t=     2910.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48122 E=    -120.657360331342     steps=  102 RMS= 0.70464E-02 Markov E=    -120.700312192769     t=     2910.6
guidesymopt> initial guidesym value for identity orientation=    -20.00842911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81113059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20695270     iterations=     8 aa    -0.862558        -2.47061        0.188797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60299891     iterations=     8 aa      1.01056         1.34620         1.46806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93381184     iterations=    12 aa     -1.44387         2.77821        0.499991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42537316     iterations=    20 aa      2.36180        0.609200         1.27328    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81113059     iterations=    13 aa     -1.26908        -1.80926        0.214014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16577056     iterations=    13 aa      2.59521       -0.531724        -1.23219    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42537316     iterations=    11 aa     -1.18708       -0.310461E-01     1.69066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13242406     iterations=    15 aa      3.11285        0.868337        0.352923E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81113059     iterations=    14 aa      3.28100       -0.723806         1.42134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25926667     iterations=    13 aa      1.68788        -1.23288       -0.454342E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56320552     iterations=    15 aa     -2.21671         1.96882         1.45701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60299891     iterations=    10 aa     0.422898         1.89187         2.05744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56320552     iterations=     9 aa    -0.877742         1.07273        -2.77318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16577056     iterations=    14 aa      1.37467       -0.490215         3.01520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60299891     iterations=    15 aa    -0.280338         2.24923         2.44161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56320552     iterations=     8 aa    -0.446065       -0.842201        0.779555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01166033     iterations=    19 aa     0.156353        0.531942        -2.40877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92150299     iterations=    15 aa    -0.908473         1.24965         1.81585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01558937     iterations=     7 aa    -0.234415        0.464170        -1.00227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56320552     iterations=    15 aa    -0.716578       -0.587876        0.452356E-01
guidesymopt> BEST orientation guidesym value     -20.81113059     for aa     -1.269083809        -1.809264693        0.2140140995     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6573603     RMS=    0.7046371322E-02
guidesymcheck> mean and sd:         0.4679685562        0.3478653034 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5305504412        1.5305504412       -3.6385613779
guidesymcheck> mean and sd:         0.4742263021        0.3867212217 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.7654759648        2.7549291893       -3.4659267695
      16        1.9371838639        3.0332220538       -3.0187256736
guidesymcheck> suggest replacing atom       16 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48123 E=     -119.0423859715 steps=   89 RMS= 0.61282E-02                               t=     2910.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48124 E=     -119.2221733443 steps=   73 RMS= 0.79844E-02                               t=     2910.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48125 E=    -120.227093131401     steps=  131 RMS= 0.63217E-02 Markov E=    -120.657360331342     t=     2910.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48126 E=    -118.623522275734     steps=  127 RMS= 0.64965E-02 Markov E=    -120.657360331342     t=     2910.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48127 E=    -118.599207574498     steps=   93 RMS= 0.73961E-02 Markov E=    -120.657360331342     t=     2910.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48128 E=    -120.212674327076     steps=   75 RMS= 0.74296E-02 Markov E=    -120.657360331342     t=     2911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48129 E=    -120.717059678812     steps=   88 RMS= 0.65735E-02 Markov E=    -120.657360331342     t=     2911.0
guidesymopt> initial guidesym value for identity orientation=    -20.28169409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98979377    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47372410     iterations=     5 aa     0.101659       -0.122391        -2.77608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65319851     iterations=     9 aa     -1.22912         1.37557        -1.22422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63832509     iterations=    14 aa     -1.24147       -0.521531         2.30612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17588745     iterations=    12 aa     0.590030       -0.678782         1.63072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65319851     iterations=    25 aa     -1.08589        -1.56636         1.40765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19846526     iterations=    10 aa     0.146612E-01    -2.80074       -0.622710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09643470     iterations=     8 aa      1.77453       -0.398586        0.464617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34545838     iterations=    10 aa     0.628009         1.73252        0.901083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14396135     iterations=     7 aa    -0.359641       -0.498585        0.241505    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98979377     iterations=     8 aa     0.426187        0.803153        0.548191    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98979377     iterations=    21 aa     -1.07019        -1.99435        0.311048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65319851     iterations=    12 aa     -1.51571       -0.861643        0.779372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40392356     iterations=    10 aa     -1.05502         1.98169        -1.69409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05289586     iterations=    13 aa      1.61429        -1.90175        0.315823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33706367     iterations=    13 aa    -0.554925        -1.46346       -0.360899    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98979377     iterations=     6 aa      1.00378       -0.796963        -2.64747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40392356     iterations=    16 aa      1.04734        0.890402        0.817771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17169477     iterations=    15 aa    -0.420815        -1.04495         2.47899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09553929     iterations=     7 aa      1.34537        -2.78702       -0.545711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63832509     iterations=    15 aa    -0.550893        0.866234       -0.186451    
guidesymopt> BEST orientation guidesym value     -20.98979377     for aa      1.003776677       -0.7969628505        -2.647468108     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7170597     RMS=    0.6573464337E-02
guidesymcheck> mean and sd:         0.4772627134        0.3827706781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0723910750        2.0723910750       -3.4263730616
guidesymcheck> mean and sd:         0.4392860211        0.3378352358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9648604687        2.4708631416       -3.5148357378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48130 E=    -120.006362238581     steps=  101 RMS= 0.73709E-02 Markov E=    -120.717059678812     t=     2911.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48131 E=    -119.899818094332     steps=   70 RMS= 0.56283E-02 Markov E=    -120.717059678812     t=     2911.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48132 E=    -120.731681572008     steps=   60 RMS= 0.74274E-02 Markov E=    -120.717059678812     t=     2911.2
guidesymopt> initial guidesym value for identity orientation=    -20.23921651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49392149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51845779     iterations=     9 aa    -0.272644        -1.35265       -0.421104E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93600247     iterations=    10 aa     -2.35967         1.02619        -1.16193    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14126551     iterations=     7 aa    -0.846132       -0.403523        -1.83849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69809456     iterations=    17 aa     0.374945         1.12348        -1.75748    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95203563     iterations=    13 aa     0.218017       -0.489584         3.12665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52542085     iterations=     9 aa      1.74499         1.99184        -1.53057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68494398     iterations=    14 aa      1.03807         2.00839        0.471753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30173002     iterations=     6 aa      1.30027         1.82679       -0.140837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10048904     iterations=     9 aa     0.877018        0.451801        -2.68868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68494398     iterations=     9 aa    -0.798086       -0.468347       -0.241278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06833128     iterations=    17 aa     0.166573        -1.20708        0.117106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52542085     iterations=    17 aa     -1.88507        -2.02028         1.60043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45822425     iterations=    20 aa     -1.05707        -2.32596        -1.40344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99340231     iterations=    14 aa    -0.405948         1.74428       -0.884736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68494398     iterations=     8 aa      1.59814         1.54268        0.117997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68494398     iterations=    15 aa    -0.655089       -0.653213        0.228731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68494398     iterations=     9 aa      2.14371        -1.45455        -1.22525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52542085     iterations=    16 aa    -0.219063        -1.19180        -1.69994    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93600247     iterations=    14 aa    -0.944522        0.973054         2.79742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51845779     iterations=    19 aa     -1.16607       -0.926700        -1.19784    
guidesymopt> BEST orientation guidesym value     -20.93600247     for aa    -0.9445224361        0.9730544410         2.797417059     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7316816     RMS=    0.7427434196E-02
guidesymcheck> mean and sd:         0.4853218143        0.4237036920 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.0547078212        2.0547078212       -2.8647008594
      38        2.1356731995        2.1356731995       -3.4368056355
guidesymcheck> suggest replacing atom       38 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48133 E=     -119.6882714056 steps=   81 RMS= 0.59923E-02                               t=     2911.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48134 E=     -120.5946862579 steps=   89 RMS= 0.71592E-02                               t=     2911.3
guidesymcheck> mean and sd:         0.4263744526        0.3040073576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5274183517        2.0675572208       -3.3937920769
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48135 E=    -119.238756826533     steps=  113 RMS= 0.72600E-02 Markov E=    -120.731681572008     t=     2911.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48136 E=    -120.339934498054     steps=   92 RMS= 0.64632E-02 Markov E=    -120.731681572008     t=     2911.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48137 E=    -120.768480159909     steps=  112 RMS= 0.63088E-02 Markov E=    -120.731681572008     t=     2911.5
guidesymopt> initial guidesym value for identity orientation=    -20.12625766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36568509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64849978     iterations=    12 aa     0.722557         2.18568        0.628130    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80435874     iterations=    21 aa     0.761863         1.08959        -2.26028    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83710439     iterations=    11 aa     -1.02052        -2.03388        0.322408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13279836     iterations=     8 aa      2.85312       -0.355434        0.213610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24571243     iterations=    16 aa    -0.520362        -1.28133       -0.284059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24571243     iterations=    14 aa     0.340831        -1.37819        0.763260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41284264     iterations=    15 aa      1.43172         2.12866        -1.45197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14564265     iterations=     9 aa    -0.608053        -1.81063        0.753665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34330405     iterations=    16 aa     0.350955       -0.790595        -1.22472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80435874     iterations=    11 aa     -1.08251        0.227927         1.27026    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83710439     iterations=    14 aa     -2.27834         1.42608        -1.24814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58532280     iterations=    13 aa      1.24337        0.860390        0.925679    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83710439     iterations=     9 aa    -0.219922         1.01269         1.81551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58532280     iterations=    15 aa     -1.69685        0.993024E-01   -0.141213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41284264     iterations=    12 aa     0.405253         2.27891        -1.09378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58532280     iterations=    13 aa     -1.46880         1.03016       -0.953031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00669885     iterations=    15 aa      2.37754        0.980789       -0.929764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38774276     iterations=    15 aa    -0.716604E-01   -0.551370        -1.95251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80435874     iterations=    16 aa      2.28023       -0.147950        0.960196    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83710439     iterations=    20 aa      1.79852        -2.10255         1.30745    
guidesymopt> BEST orientation guidesym value     -20.83710439     for aa     -2.278335086         1.426082159        -1.248139796     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7684802     RMS=    0.6308757580E-02
guidesymcheck> mean and sd:         0.4265984559        0.2612387800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4945515943        0.3906928882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.1938615100        2.9843643883       -3.3796920403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48138 E=    -120.769120031499     steps=  114 RMS= 0.51684E-02 Markov E=    -120.768480159909     t=     2911.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48139 E=    -119.152875615649     steps=  114 RMS= 0.58899E-02 Markov E=    -120.769120031499     t=     2911.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48140 E=    -120.507320046648     steps=   85 RMS= 0.70855E-02 Markov E=    -120.769120031499     t=     2911.7
guidesymopt> initial guidesym value for identity orientation=    -19.93682641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00697728    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15349742     iterations=     7 aa      1.50863        -1.04858         2.47851    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44522298     iterations=    32 aa    -0.672215         1.47502        -3.16203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33333408     iterations=     6 aa      1.09997         1.07435         1.28753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33333408     iterations=     8 aa     0.719205         1.54672         1.83859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40539671     iterations=     9 aa    -0.154956         1.06759       -0.960548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01988187     iterations=    12 aa     0.107926        0.305949        -2.60957    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44522298     iterations=    15 aa    -0.914572        0.960763        -2.64382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37219046     iterations=     6 aa     -2.41665        0.984671       -0.742433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37487331     iterations=    15 aa    -0.568789E-01   -0.895835        -1.46151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33966838     iterations=    11 aa    -0.878613       -0.500707       -0.588540    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53201650     iterations=    16 aa     0.879409        -1.94006       -0.719085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98852105     iterations=     6 aa      1.72594        0.769724        -1.27017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32469747     iterations=    12 aa    -0.715556        0.533559       -0.380052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44900393     iterations=    14 aa    -0.482807        -1.06356        -1.95862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32469747     iterations=     9 aa      1.64246         2.11540         1.24039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98028596     iterations=    11 aa     0.250864       -0.305245         2.74824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27181694     iterations=    12 aa     0.677323         1.27749         1.45152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01988187     iterations=    13 aa    -0.308680E-01    0.269612        -1.71053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89297069     iterations=     8 aa      1.18980        -2.53235        -1.06308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33966838     iterations=     8 aa     -1.06309         2.23787         1.24145    
guidesymopt> BEST orientation guidesym value     -20.53201650     for aa     0.8794090082        -1.940062528       -0.7190848374     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5073200     RMS=    0.7085490464E-02
guidesymcheck> mean and sd:         0.5136742639        0.3904264410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9663830194        1.9663830194       -3.5394189528
guidesymcheck> mean and sd:         0.5673694152        0.5150125990 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        2.4242660272        4.3906490466       -3.5394189528
      38        2.8075716086        3.7189467161       -3.4751944664
guidesymcheck> suggest replacing atom       38 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48141 E=     -120.4833752928 steps=  152 RMS= 0.77198E-02                               t=     2911.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48142 E=     -120.5084252266 steps=   38 RMS= 0.50771E-02                               t=     2911.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48143 E=    -119.779297708017     steps=   59 RMS= 0.60194E-02 Markov E=    -120.507320046648     t=     2911.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48144 E=    -119.682414825759     steps=  114 RMS= 0.56332E-02 Markov E=    -120.507320046648     t=     2911.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48145 E=    -119.808436490722     steps=  121 RMS= 0.73923E-02 Markov E=    -120.507320046648     t=     2912.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48146 E=    -120.450652429108     steps=  138 RMS= 0.63245E-02 Markov E=    -120.507320046648     t=     2912.1
guidesymopt> initial guidesym value for identity orientation=    -19.98653773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53315933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51026422     iterations=    15 aa     0.794696E-01    -1.28352         1.58280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11311837     iterations=    20 aa    -0.616927        0.425667        -2.28170    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55469538     iterations=    12 aa     -1.43381        -2.24491        -1.62650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24797484     iterations=     9 aa     -1.25829       -0.639659        -1.08100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27835725     iterations=     8 aa    -0.462167        -2.16715         1.91191    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55469538     iterations=     9 aa      2.11633        0.794167         1.12060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89913286     iterations=     9 aa    -0.963549        -1.55569        -2.02077    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76789568     iterations=    12 aa     -1.69762        -1.44321       -0.137191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53315933     iterations=    15 aa      1.82242        -1.94556        -1.39146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27703787     iterations=    16 aa      1.14949         1.99487        0.816190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52606646     iterations=    20 aa     -2.16029        -1.82710        -1.51557    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94045600     iterations=    12 aa      1.02459        0.514639         2.42320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76789568     iterations=    15 aa    -0.892998        0.977191         2.67159    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94045600     iterations=    21 aa      2.34649         1.73783        -1.33284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76789568     iterations=     9 aa      2.10491        -1.88525         1.39449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05980749     iterations=     8 aa     -1.65976        0.130334        0.660424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98496547     iterations=    10 aa      1.12688        -1.10513        0.934463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76789568     iterations=    12 aa     -1.21023        -1.87417        0.183845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15383339     iterations=     6 aa     -1.55273        0.256111         1.78194    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94045600     iterations=    19 aa     -2.48131       -0.542571         1.01858    
guidesymopt> BEST orientation guidesym value     -20.94045600     for aa      1.024594337        0.5146386392         2.423202865     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4506524     RMS=    0.6324495987E-02
guidesymcheck> mean and sd:         0.4526452849        0.3797944685 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370802640        0.3649081352 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48147 E=    -119.380090831211     steps=   82 RMS= 0.69569E-02 Markov E=    -120.450652429108     t=     2912.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48148 E=    -119.109349760009     steps=  129 RMS= 0.60882E-02 Markov E=    -120.450652429108     t=     2912.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48149 E=    -120.449614366046     steps=   94 RMS= 0.68686E-02 Markov E=    -120.450652429108     t=     2912.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48150 E=    -119.370886439187     steps=  128 RMS= 0.62104E-02 Markov E=    -120.449614366046     t=     2912.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48151 E=    -120.352717654189     steps=   82 RMS= 0.61763E-02 Markov E=    -120.449614366046     t=     2912.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48152 E=    -120.474902026583     steps=  208 RMS= 0.75969E-02 Markov E=    -120.449614366046     t=     2912.5
guidesymopt> initial guidesym value for identity orientation=    -20.02039871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57579925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59002235     iterations=    16 aa     -1.61277         2.11183         1.52335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11596914     iterations=    11 aa      1.35747        -1.15538         1.03973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32112618     iterations=    12 aa     -1.60475        0.738696       -0.531386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23619729     iterations=     9 aa      1.85502        0.421784E-01   -0.845516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12700298     iterations=    16 aa     0.245103       -0.938814         1.36775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23619729     iterations=    12 aa      1.89177       -0.314332        -1.09995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43590622     iterations=    14 aa    -0.143675        -2.14207       -0.777277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23349118     iterations=    10 aa    -0.123874        -2.70771       -0.577406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13136248     iterations=     8 aa     0.617093        -2.15847        -1.02058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35104766     iterations=    10 aa    -0.121906        0.369834         2.32130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21887472     iterations=     8 aa     -2.27729         2.12732        0.495201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11596914     iterations=    22 aa     0.946351        -1.42408        0.632558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43590622     iterations=    13 aa      1.28090        0.929075        -2.60475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13136248     iterations=     7 aa      1.76663        -1.07828       -0.151084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97058466     iterations=     7 aa      1.98930        0.515993       -0.955924E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42587200     iterations=     8 aa      1.12861         2.10205        -1.26365    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95913476     iterations=     8 aa     0.963013        -2.33509         1.11074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86615417     iterations=     7 aa      1.02404       -0.850063         1.71195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19271384     iterations=    17 aa      1.40071         1.30979       -0.464774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59002235     iterations=    13 aa     0.679285        -1.22304         2.37187    
guidesymopt> BEST orientation guidesym value     -20.95913476     for aa     0.9630129974        -2.335091135         1.110738833     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4749020     RMS=    0.7596934963E-02
guidesymcheck> mean and sd:         0.4026017040        0.2992154417 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5105273281        1.5105273281       -3.3590133443
guidesymcheck> mean and sd:         0.4216768958        0.3411200030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7307442066        3.2412715347       -3.3590133443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48153 E=    -119.191665775123     steps=   91 RMS= 0.75273E-02 Markov E=    -120.474902026583     t=     2912.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48154 E=    -119.244453614104     steps=   74 RMS= 0.70251E-02 Markov E=    -120.474902026583     t=     2912.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48155 E=    -119.426687332383     steps=  160 RMS= 0.67048E-02 Markov E=    -120.474902026583     t=     2912.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48156 E=    -119.361299809777     steps=  168 RMS= 0.76789E-02 Markov E=    -120.474902026583     t=     2912.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48157 E=    -120.469522270231     steps=  128 RMS= 0.65289E-02 Markov E=    -120.474902026583     t=     2912.9
guidesymopt> initial guidesym value for identity orientation=    -19.98730427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58486942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37570067     iterations=     7 aa     0.399560        -1.95051       -0.398360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19951092     iterations=    14 aa     -1.42690       -0.167081        -1.64921    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25375026     iterations=    18 aa      1.41255         1.09569        0.570473E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18665947     iterations=    12 aa      2.72831        0.928889E-01    0.565483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33254862     iterations=     8 aa    -0.489772E-01    0.355249         1.98603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25375026     iterations=    13 aa     -1.44583        0.689066        -1.74260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06363234     iterations=    10 aa     -1.75125        0.643335         2.25540    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58486942     iterations=     8 aa     -2.20442        -1.44083         1.27120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25375026     iterations=    13 aa      1.29977        -1.57284         2.53173    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00577498     iterations=    12 aa     0.950119        0.214341        -1.13604    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00577498     iterations=     9 aa    -0.397944        -2.26019        0.602785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57234632     iterations=    15 aa    -0.728238E-01    -1.17187         1.40776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41629046     iterations=    11 aa     -1.02305       -0.689110        -2.47809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57234632     iterations=     7 aa      2.23045       -0.328472        -1.01598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25375026     iterations=    15 aa      1.71081        -1.42921        -1.73427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13206390     iterations=     6 aa     -2.78156       -0.389182E-01    -1.03596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19596870     iterations=    10 aa     0.964233       -0.772099       -0.801906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37199077     iterations=    10 aa    -0.131748         1.12865       -0.798643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15852963     iterations=     9 aa     0.796188        -2.00452       -0.911261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10306409     iterations=    12 aa    -0.703176        -1.57939       -0.887974    
guidesymopt> BEST orientation guidesym value     -21.00577498     for aa     0.9501186118        0.2143406370        -1.136044784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4695223     RMS=    0.6528892422E-02
guidesymcheck> mean and sd:         0.4206481497        0.3586624090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8205632444        1.8205632444       -3.3647645058
guidesymcheck> mean and sd:         0.3957440961        0.3109801190 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6352511494        3.4558143938       -3.3647645058
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48158 E=    -120.029696192491     steps=   79 RMS= 0.61031E-02 Markov E=    -120.469522270231     t=     2913.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48159 E=    -120.153106288013     steps=  171 RMS= 0.57335E-02 Markov E=    -120.469522270231     t=     2913.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48160 E=    -119.812942265319     steps=   68 RMS= 0.75664E-02 Markov E=    -120.469522270231     t=     2913.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48161 E=    -119.931802889389     steps=  146 RMS= 0.63926E-02 Markov E=    -120.469522270231     t=     2913.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48162 E=    -119.748846158820     steps=   81 RMS= 0.76019E-02 Markov E=    -120.469522270231     t=     2913.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48163 E=    -118.971277740383     steps=  112 RMS= 0.66887E-02 Markov E=    -120.469522270231     t=     2913.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48164 E=    -120.480420063582     steps=   77 RMS= 0.66031E-02 Markov E=    -120.469522270231     t=     2913.4
guidesymopt> initial guidesym value for identity orientation=    -20.40353909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05901257    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81297028     iterations=    15 aa     -2.14378        0.507480        0.573558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35634716     iterations=    11 aa      1.36934        -1.69839        0.454495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51912715     iterations=    14 aa     0.343891E-01    0.239179         1.50576    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41192440     iterations=    15 aa      1.90844       -0.504215         1.60407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64380952     iterations=    10 aa     0.708536         1.62164         1.94481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47770402     iterations=     7 aa      1.35028        0.464099        0.166638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64380952     iterations=     9 aa     -1.13358        -1.62606         1.46090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64380952     iterations=    18 aa     -1.18414        -1.56373         1.41067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47793898     iterations=    19 aa    -0.531819         1.27721         1.03557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51912715     iterations=    25 aa      3.24348       -0.489287        0.264453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44532245     iterations=     8 aa     -2.17156        0.895787       -0.440804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60376585     iterations=    15 aa     -2.42562       -0.952342E-01   -0.441805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59168160     iterations=    15 aa    -0.764520        0.668323        0.173859    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47793898     iterations=    10 aa     0.110174         1.30796        0.227389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37266071     iterations=    10 aa     -1.12497       -0.808025        0.192500E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74883912     iterations=    18 aa      1.26010        0.971297         2.74557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36681339     iterations=    11 aa    -0.174570        -1.64516         1.17106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81297028     iterations=     8 aa    -0.734353        -1.16156        -2.49265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43668995     iterations=    10 aa     -2.09200        0.487559E-02    0.287744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81297028     iterations=    18 aa      1.67361         2.12729        -1.46805    
guidesymopt> BEST orientation guidesym value     -21.05901257     for aa     -1.110181940        0.9861320003        -2.594703665     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4804201     RMS=    0.6603123689E-02
guidesymcheck> mean and sd:         0.4657347313        0.3425908970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4495770608        0.3217653484 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48165 E=    -120.156451653437     steps=   89 RMS= 0.69325E-02 Markov E=    -120.480420063582     t=     2913.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48166 E=    -119.587045152313     steps=   96 RMS= 0.77036E-02 Markov E=    -120.480420063582     t=     2913.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48167 E=    -120.283886808970     steps=   71 RMS= 0.76531E-02 Markov E=    -120.480420063582     t=     2913.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48168 E=    -120.370340898944     steps=   87 RMS= 0.72334E-02 Markov E=    -120.480420063582     t=     2913.6
guidesymopt> initial guidesym value for identity orientation=    -20.01926548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25516735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10434442     iterations=    22 aa    -0.727203        -2.18154       -0.919465    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37512637     iterations=    10 aa     0.258812E-01     2.14023         2.36046    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52676715     iterations=    15 aa     0.376353         3.16003         1.46096    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69017508     iterations=     9 aa     -1.19232        0.409940        -2.05729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23491826     iterations=     8 aa     -2.63051        -1.26147        0.321353    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37512637     iterations=    11 aa      1.11590         1.19805         1.37274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95430614     iterations=     7 aa     0.491570         1.67940        0.953717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19484835     iterations=    11 aa     0.892912        -1.40583        -1.03520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02827491     iterations=     8 aa     0.705159        0.501551        0.962060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43524769     iterations=     8 aa      1.24244        0.814438         2.54311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43524769     iterations=     7 aa      1.25834        0.571531         2.29653    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34295108     iterations=     7 aa     -2.51536        -1.58631         1.20962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30510150     iterations=    15 aa      1.47317       -0.774317E-02    -2.53969    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69017508     iterations=    14 aa    -0.836738       -0.594683       -0.366631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02827491     iterations=     8 aa     -1.83095        -1.53296        0.585706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22628721     iterations=    10 aa     0.767448       -0.590299        -2.22458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43524769     iterations=    11 aa     0.216271E-01     2.20555       -0.828249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37512637     iterations=    13 aa     -1.66943       -0.677184E-02    0.701409E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42559737     iterations=    10 aa     0.791935       -0.575956        0.167238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13254493     iterations=     9 aa      2.01809       -0.428673        -2.42696    
guidesymopt> BEST orientation guidesym value     -20.69017508     for aa     -1.192317608        0.4099403512        -2.057293860     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3703409     RMS=    0.7233386912E-02
guidesymcheck> mean and sd:         0.4701033391        0.3661690784 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6382784558        1.6382784558       -3.1784377547
       6        1.6619298288        1.6619298288       -3.6978492509
guidesymcheck> suggest replacing atom        6 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48169 E=     -119.2825065134 steps=   68 RMS= 0.75927E-02                               t=     2913.7
guidesymcheck> suggest replacing atom       38 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48170 E=     -119.2900807548 steps=   63 RMS= 0.64427E-02                               t=     2913.7
guidesymcheck> mean and sd:         0.4374418347        0.3003760123 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48171 E=    -119.257428953998     steps=  103 RMS= 0.66103E-02 Markov E=    -120.370340898944     t=     2913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48172 E=    -120.627814316006     steps=   82 RMS= 0.60381E-02 Markov E=    -120.370340898944     t=     2913.8
guidesymopt> initial guidesym value for identity orientation=    -20.37022558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65545332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39696743     iterations=     9 aa    -0.329831        -2.10351        0.398661E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46164209     iterations=    16 aa     0.594840        0.874983       -0.426215    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42038638     iterations=    10 aa     -1.69679        0.224326       -0.122336    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38019160     iterations=    11 aa     -1.98168        -1.01199        0.871400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29297229     iterations=     7 aa     0.422228        0.575087        -3.00679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45180056     iterations=    12 aa     -1.09060         2.09612       -0.107133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38019160     iterations=     7 aa    -0.418853E-01     2.49753        -1.38123    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65357097     iterations=    11 aa     -1.28647         1.69743       -0.121288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51946293     iterations=    22 aa      1.27161        -1.90879       -0.177619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18428940     iterations=     6 aa    -0.315546        0.619385E-01    -2.87414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25037131     iterations=     7 aa     0.172224         1.38760       -0.442137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25586777     iterations=     9 aa     -1.25340       -0.392207        -1.33940    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25037131     iterations=     7 aa    -0.442935         1.31838        0.304415    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76380528     iterations=    16 aa     0.200129        0.991084         1.12004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65357097     iterations=     7 aa      1.17021        0.218601         1.80815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25037131     iterations=    12 aa     0.318920        -1.72864        0.593448E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40763323     iterations=     8 aa    -0.739791        -1.22923         1.43416    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76380528     iterations=    14 aa      1.05067        -2.32313         1.24266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38019160     iterations=    11 aa    -0.799920        -2.57614         1.55620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42038638     iterations=    18 aa      1.33208       -0.598078       -0.611646    
guidesymopt> BEST orientation guidesym value     -20.76380528     for aa      1.050673771        -2.323125495         1.242657657     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6278143     RMS=    0.6038079905E-02
guidesymcheck> mean and sd:         0.4526468778        0.3289469453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6351320952        1.6351320952       -3.4257510965
guidesymcheck> mean and sd:         0.4906017933        0.4118822220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.5150358657        4.1501679609       -3.4257510965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48173 E=    -119.802401378611     steps=  100 RMS= 0.56413E-02 Markov E=    -120.627814316006     t=     2913.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48174 E=    -120.970240284517     steps=  197 RMS= 0.71535E-02 Markov E=    -120.627814316006     t=     2914.0
guidesymopt> initial guidesym value for identity orientation=    -20.26889680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49010769    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80771521     iterations=    13 aa     -1.19123         1.93214       -0.165876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62901894     iterations=    15 aa     0.870745        -2.32890         1.15266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63872781     iterations=    14 aa      1.82651         2.36877         1.51099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79840547     iterations=    28 aa    -0.528318       -0.658651        0.394883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79840547     iterations=    11 aa     0.756005E-01   -0.972511         1.79752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29939573     iterations=    12 aa     -2.71284        0.537884        0.737225E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79840547     iterations=    10 aa     0.420414E-02   -0.953610         1.66334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08228089     iterations=    12 aa      1.23120         1.49328        -1.57971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62901894     iterations=    15 aa      1.09758       -0.678121        -2.45098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29939573     iterations=     9 aa     -1.45521         2.46211       -0.400470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48018722     iterations=    17 aa     0.849576         1.15501        -2.08943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62901894     iterations=    28 aa     0.448179        0.851900        0.514020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62901894     iterations=     7 aa     0.227602        0.967896        0.979366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20476056     iterations=     8 aa     -1.03580        -1.45367        -1.18183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62901894     iterations=    13 aa    -0.662164E-01     1.05783         1.51256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49010769     iterations=    28 aa     -1.96448       -0.719652       -0.707213    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79840547     iterations=     9 aa    -0.864644       -0.140716       -0.982637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19001493     iterations=    10 aa     0.859897         2.23508        -1.68558    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80771521     iterations=    11 aa     0.218806       -0.881093       -0.868858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79840547     iterations=    11 aa      1.68571         1.57068        0.669861E-01
guidesymopt> BEST orientation guidesym value     -20.80771521     for aa     -1.191225155         1.932139977       -0.1658760667     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9702403     RMS=    0.7153471963E-02
guidesymcheck> mean and sd:         0.4780225788        0.3550081839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5913902005        1.5913902005       -3.7531822194
guidesymcheck> mean and sd:         0.4680939943        0.3414509991 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48175 E=    -120.299230644082     steps=   82 RMS= 0.52585E-02 Markov E=    -120.970240284517     t=     2914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48176 E=    -120.780682227068     steps=   56 RMS= 0.77053E-02 Markov E=    -120.970240284517     t=     2914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48177 E=    -120.972613992138     steps=   63 RMS= 0.57257E-02 Markov E=    -120.970240284517     t=     2914.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48178 E=    -120.967629186179     steps=   98 RMS= 0.55272E-02 Markov E=    -120.972613992138     t=     2914.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48179 E=    -120.427378497835     steps=  144 RMS= 0.74762E-02 Markov E=    -120.967629186179     t=     2914.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48180 E=    -120.242175988682     steps=   87 RMS= 0.62812E-02 Markov E=    -120.967629186179     t=     2914.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48181 E=    -119.711057744873     steps=   54 RMS= 0.79741E-02 Markov E=    -120.967629186179     t=     2914.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48182 E=    -118.960591567483     steps=  108 RMS= 0.47040E-02 Markov E=    -120.967629186179     t=     2914.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48183 E=    -120.319972131644     steps=   85 RMS= 0.69820E-02 Markov E=    -120.967629186179     t=     2914.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48184 E=    -119.799729197689     steps=  108 RMS= 0.66362E-02 Markov E=    -120.967629186179     t=     2914.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48185 E=    -120.124758673620     steps=  136 RMS= 0.67870E-02 Markov E=    -120.967629186179     t=     2914.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48186 E=    -120.722227249165     steps=  108 RMS= 0.73633E-02 Markov E=    -120.967629186179     t=     2914.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48187 E=    -119.846216657310     steps=   97 RMS= 0.69199E-02 Markov E=    -120.967629186179     t=     2914.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48188 E=    -119.832598119330     steps=   83 RMS= 0.66474E-02 Markov E=    -120.967629186179     t=     2914.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48189 E=    -120.585554170130     steps=   60 RMS= 0.63572E-02 Markov E=    -120.967629186179     t=     2914.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48190 E=    -120.277423619111     steps=   76 RMS= 0.60635E-02 Markov E=    -120.967629186179     t=     2914.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48191 E=    -119.615533647583     steps=  124 RMS= 0.62566E-02 Markov E=    -120.967629186179     t=     2915.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48192 E=    -120.435217580856     steps=  115 RMS= 0.61756E-02 Markov E=    -120.967629186179     t=     2915.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48193 E=    -119.945497254130     steps=  107 RMS= 0.69477E-02 Markov E=    -120.967629186179     t=     2915.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48194 E=    -120.772844048966     steps=   97 RMS= 0.59814E-02 Markov E=    -120.967629186179     t=     2915.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48195 E=    -120.125337906640     steps=  102 RMS= 0.72381E-02 Markov E=    -120.967629186179     t=     2915.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48196 E=    -120.886380982576     steps=   71 RMS= 0.59902E-02 Markov E=    -120.967629186179     t=     2915.3
guidesymopt> initial guidesym value for identity orientation=    -20.47502733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55166549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20436497     iterations=     8 aa    -0.936967        0.872203        0.907773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79358294     iterations=    10 aa     -1.37494        -1.73018        0.148632    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79358294     iterations=    15 aa     0.535096        0.774696        0.371232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72881006     iterations=    11 aa     -1.16327       -0.323442         2.08371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37876328     iterations=    14 aa      1.99154        0.463637        -1.08131    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12683919     iterations=    26 aa    -0.113767       -0.827537        -1.31098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72881006     iterations=    13 aa     -1.15897       -0.283667         2.02969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20436497     iterations=     9 aa     -1.50714        0.157494         1.97764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42320389     iterations=    11 aa      2.50370         1.58775        0.452405    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12683919     iterations=    23 aa    -0.585374        -3.54130        0.962710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17595833     iterations=     8 aa     -2.43850        -1.20265       -0.202328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78404948     iterations=     7 aa      2.22945        -1.29154        -1.10830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78404948     iterations=    13 aa      1.64794         1.55937        0.125458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79358294     iterations=    11 aa     0.743896        0.570450       -0.206643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78404948     iterations=    13 aa     0.692088         2.25103        0.652454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39646561     iterations=     9 aa      1.99928       -0.281595         1.82354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39646561     iterations=    22 aa     0.836588         1.39625        -1.11723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78404948     iterations=     8 aa    -0.962500        0.397631        -1.90792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37472037     iterations=     9 aa     0.324239        -1.97241         1.36144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72881006     iterations=    11 aa     -2.42869        -1.54939        -1.51458    
guidesymopt> BEST orientation guidesym value     -21.12683919     for aa    -0.1137670430       -0.8275373008        -1.310978477     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8863810     RMS=    0.5990179731E-02
guidesymcheck> mean and sd:         0.4328552179        0.3912094647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.9958480396        1.9958480396       -3.6394065129
guidesymcheck> mean and sd:         0.4191800615        0.3755698716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.2020046118        3.1101934563       -3.1435089646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48197 E=    -120.882261154746     steps=   71 RMS= 0.64326E-02 Markov E=    -120.886380982576     t=     2915.4
guidesymopt> initial guidesym value for identity orientation=    -20.31865520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37411818    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71586449     iterations=    15 aa      2.14683        -1.47076        -1.16485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64783661     iterations=    27 aa     0.133386         1.06223        -1.48291    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31414625     iterations=    14 aa      1.24333         2.27969       -0.940328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03447443     iterations=     8 aa     0.674220        0.276901        0.601622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71586449     iterations=    12 aa    -0.971609        0.386173        -1.85601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64783661     iterations=    14 aa     0.243268         1.07305        -1.65843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55104345     iterations=     8 aa     -1.07826         1.47035        0.960343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21643771     iterations=     9 aa    -0.644909        -1.07654         1.08434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31556231     iterations=    11 aa      2.10849       -0.661393        -2.52970    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31414625     iterations=     7 aa    -0.536530         2.31518       -0.320025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59350408     iterations=     9 aa     -1.62267        0.487882       -0.348703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63839464     iterations=    12 aa     -1.81817        -1.20196       -0.182306    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31414625     iterations=    10 aa     0.690041       -0.432942        0.857294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71586449     iterations=    22 aa    -0.218259       -0.938389         1.32993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03838546     iterations=    10 aa     -2.76457        0.472521       -0.493957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37411818     iterations=    13 aa    -0.108290       -0.421655E-02     2.45310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09169925     iterations=    10 aa     0.562440         1.04526         1.26104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64783661     iterations=     6 aa      2.34199       -0.875787E-01    0.919385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71586449     iterations=     8 aa      2.27927        -1.05305        -1.04087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64783661     iterations=    11 aa    -0.109033E-02    -2.28543       -0.758320    
guidesymopt> BEST orientation guidesym value     -21.31414625     for aa    -0.5365296775         2.315181844       -0.3200247347     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8822612     RMS=    0.6432629292E-02
guidesymcheck> mean and sd:         0.3985170945        0.3915463372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.2139905873        2.2139905873       -3.2055056960
guidesymcheck> mean and sd:         0.4014195454        0.3731266606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6801414516        2.8142113357       -3.5653330979
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48198 E=    -120.280510315634     steps=  111 RMS= 0.65414E-02 Markov E=    -120.882261154746     t=     2915.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48199 E=    -120.779415827198     steps=  138 RMS= 0.53114E-02 Markov E=    -120.882261154746     t=     2915.5
guidesymopt> initial guidesym value for identity orientation=    -20.17126187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39731581    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71151552     iterations=    11 aa    -0.297216        -1.11799        -1.98517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09658712     iterations=    11 aa    -0.471557         1.15473       -0.378425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10478735     iterations=    10 aa      1.42272         1.21968        -1.22318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10486227     iterations=    11 aa     0.499736       -0.442056        -2.62985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14384571     iterations=     8 aa     0.584639        -1.97073         1.57335    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15434380     iterations=    11 aa      1.25023        0.964902         1.18604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09172542     iterations=    12 aa     0.287933        0.721552E-01     2.53215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14129326     iterations=    17 aa     0.548950E-02    0.971883         1.15388    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71151552     iterations=    12 aa      1.90498         2.05006        -1.44702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14129326     iterations=     9 aa     0.994498        0.160957        -1.44349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39731581     iterations=    12 aa     -2.75250        -1.36519       -0.107943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30133947     iterations=     9 aa    -0.995138       -0.296105        -1.22098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11413633     iterations=    11 aa      1.60670         1.94151         1.65364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83117625     iterations=    16 aa    -0.263695       -0.337967        0.875275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09658712     iterations=    17 aa      1.06277         1.22415        -2.20354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10486227     iterations=    15 aa    -0.109184E-01    0.567868         1.88515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39731581     iterations=     8 aa    -0.332005E-01    0.984824E-01     1.25616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30133947     iterations=    21 aa     0.159330        -1.05015         1.40024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39731581     iterations=    13 aa     0.103683        0.408065E-01    -1.78322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26224648     iterations=     7 aa     -1.00706        0.104493         1.46388    
guidesymopt> BEST orientation guidesym value     -20.71151552     for aa    -0.2972157960        -1.117987417        -1.985167493     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7794158     RMS=    0.5311418964E-02
guidesymcheck> mean and sd:         0.4689411097        0.3302155482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7528620036        1.7528620036       -3.6020877864
guidesymcheck> mean and sd:         0.4576250246        0.3333386129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8679646068        2.6185154959       -2.9773656695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48200 E=    -120.858982634540     steps=  120 RMS= 0.61755E-02 Markov E=    -120.779415827198     t=     2915.6
guidesymopt> initial guidesym value for identity orientation=    -20.18559880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33813202    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15800382     iterations=    12 aa     -2.28149       -0.891014         1.11000    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15800382     iterations=    11 aa     -1.09530         1.92429       -0.408582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17922658     iterations=     8 aa      1.19358       -0.334458        -1.83797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15800382     iterations=    19 aa     0.978618       -0.185523        0.924330    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15800382     iterations=     8 aa     -2.29929       -0.448590E-01    0.777184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39951513     iterations=    12 aa    -0.948712        0.507615        -2.10515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96387666     iterations=    24 aa     0.362402        0.313503        0.193823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35866271     iterations=     9 aa     0.295393E-01     1.03976        -1.36073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33899633     iterations=    19 aa     0.725117         2.05765        0.270530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61825777     iterations=     9 aa    -0.801878         2.37602         1.80969    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15800382     iterations=    23 aa     -1.09031         1.92764       -0.411568    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15800382     iterations=    17 aa      1.02241        0.781245         2.41524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13775561     iterations=     8 aa     -2.58167        -1.08950        0.483714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17579605     iterations=     6 aa    -0.152841        -1.44424       -0.137727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33813202     iterations=    10 aa      3.16694       -0.213350        0.129196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35866271     iterations=    15 aa    -0.444786        -2.33479       -0.962497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17579605     iterations=    12 aa      1.22960         1.33099        -1.06499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26017857     iterations=    12 aa     0.648575         1.76392         2.10950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14232391     iterations=     9 aa     -1.77421        0.494581         1.70952    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15800382     iterations=    22 aa     0.505942       -0.832607       -0.617301    
guidesymopt> BEST orientation guidesym value     -21.15800382     for aa      1.022405256        0.7812452396         2.415240159     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8589826     RMS=    0.6175474862E-02
guidesymcheck> mean and sd:         0.4391914147        0.3685815654 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6086605792        1.6086605792       -3.2677507992
guidesymcheck> mean and sd:         0.4374405189        0.3817978715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.0226967510        2.7247834144       -3.0520570951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48201 E=    -120.859099090951     steps=   64 RMS= 0.77854E-02 Markov E=    -120.858982634540     t=     2915.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48202 E=    -120.701932108521     steps=   97 RMS= 0.68305E-02 Markov E=    -120.859099090951     t=     2915.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48203 E=    -120.852634889788     steps=   73 RMS= 0.62392E-02 Markov E=    -120.859099090951     t=     2915.8
guidesymopt> initial guidesym value for identity orientation=    -20.31662347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41265276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20364733     iterations=    15 aa    -0.833502         1.80506        0.787089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79259679     iterations=    15 aa     -1.90538       -0.211215        -1.60736    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53129009     iterations=    13 aa    -0.826131       -0.280178        -1.10573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20364733     iterations=    15 aa    -0.318907         1.90408        0.437227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12663180     iterations=     8 aa     -1.91903         1.92802       -0.182109    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04470807     iterations=    14 aa    -0.698556         2.14885       -0.646009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20237612     iterations=     9 aa    -0.545648        -2.24204         2.01798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53129009     iterations=    12 aa     -1.01318        0.384279        -2.36984    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42341898     iterations=    10 aa      2.35741        0.807306         1.19638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41265276     iterations=    17 aa    -0.432250E-01    0.695145E-01     2.19759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53129009     iterations=    12 aa    -0.549926       -0.616233       -0.137546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28070939     iterations=    12 aa    -0.304369         1.20797         1.85380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42341898     iterations=     9 aa      1.82210        -1.21111        0.271414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07007136     iterations=    13 aa     -1.31628        -2.63908       -0.334432    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04470807     iterations=    13 aa     0.774998E-01    -1.06571        -1.50705    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04470807     iterations=     9 aa     0.530043       -0.818259       -0.592147    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42341898     iterations=    18 aa     -1.13545       -0.411277         2.12129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42341898     iterations=    27 aa      1.89391        -1.10910        0.335421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10555739     iterations=    13 aa     0.586751        -1.74706       -0.600752    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04470807     iterations=    14 aa     0.289462E-02     2.36940       -0.963482    
guidesymopt> BEST orientation guidesym value     -21.04470807     for aa     0.5300426653       -0.8182585933       -0.5921471866     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8526349     RMS=    0.6239179065E-02
guidesymcheck> mean and sd:         0.4561368786        0.3874629712 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8342870327        1.8342870327       -3.2292979048
guidesymcheck> mean and sd:         0.4490243575        0.3920347554 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.6341622800        1.7504105194       -3.3113504916
      36        1.7403426351        2.4391198150       -3.0533111735
guidesymcheck> suggest replacing atom       36 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48204 E=     -119.6309010755 steps=   60 RMS= 0.78603E-02                               t=     2915.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48205 E=     -119.9219201190 steps=   91 RMS= 0.73643E-02                               t=     2915.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48206 E=    -120.094406385313     steps=   94 RMS= 0.51564E-02 Markov E=    -120.852634889788     t=     2916.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48207 E=    -120.959778810654     steps=   77 RMS= 0.76653E-02 Markov E=    -120.852634889788     t=     2916.0
guidesymopt> initial guidesym value for identity orientation=    -20.34427107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38393072    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38393072     iterations=    22 aa    -0.188268E-01    0.415459E-01     1.95285    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43458074     iterations=    13 aa    -0.737927        -1.79034        0.414193    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10758117     iterations=    11 aa     0.376634         1.54350       -0.626112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70729523     iterations=     8 aa    -0.522573         1.23665        -2.37477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38393072     iterations=     9 aa     0.421378E-01    0.937663E-02    -1.60128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22828782     iterations=    16 aa    -0.941881        0.821826E-01    -1.38421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38275160     iterations=    12 aa      1.62431         1.68031       -0.118041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36147522     iterations=     9 aa     -1.00478        0.231475         1.07747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18576177     iterations=    11 aa     -1.12932         1.56006        0.759785    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43458074     iterations=    14 aa      1.32875        0.153777        -1.30306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10758117     iterations=    12 aa     -2.06272       -0.562766        -2.09142    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76548762     iterations=    17 aa      2.38492         1.83792        -1.51423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38393072     iterations=    11 aa     0.938302E-02    0.381932E-01    0.620297    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76548762     iterations=    17 aa      1.04860        0.130149         1.44238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14549186     iterations=     8 aa     -1.48009         2.67632       -0.704424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50968147     iterations=    11 aa     -2.51817         1.03313        -1.26768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43458074     iterations=    12 aa     0.614658E-01     1.30682         1.12804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70729523     iterations=    10 aa     0.148800         2.57795         1.38467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05789840     iterations=     9 aa     0.930033         1.09171        0.627256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38275160     iterations=    15 aa     0.458623       -0.884949         2.10801    
guidesymopt> BEST orientation guidesym value     -20.76548762     for aa      1.048603011        0.1301492203         1.442378730     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9597788     RMS=    0.7665281268E-02
guidesymcheck> mean and sd:         0.4869542623        0.4081468795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.1129850463        2.1129850463       -3.2310197475
guidesymcheck> mean and sd:         0.4752109270        0.3786828923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48208 E=    -120.007056403305     steps=   70 RMS= 0.75320E-02 Markov E=    -120.959778810654     t=     2916.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48209 E=    -120.155178469797     steps=   93 RMS= 0.64514E-02 Markov E=    -120.959778810654     t=     2916.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48210 E=    -120.960861305801     steps=  143 RMS= 0.70520E-02 Markov E=    -120.959778810654     t=     2916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48211 E=    -120.668753387145     steps=   75 RMS= 0.69090E-02 Markov E=    -120.960861305801     t=     2916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48212 E=    -120.920912330999     steps=   51 RMS= 0.57494E-02 Markov E=    -120.960861305801     t=     2916.3
guidesymopt> initial guidesym value for identity orientation=    -20.19901016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56187424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35744008     iterations=     8 aa     0.515889        -1.15986         1.70286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20718716     iterations=     9 aa     0.136135        -1.97414       -0.766752    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87651638     iterations=    11 aa    -0.279331         2.31238       -0.851534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20495285     iterations=    12 aa     0.804451         3.02569       -0.223142E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95114364     iterations=     8 aa    -0.534907E-01    -1.88281       -0.466418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43868586     iterations=    13 aa    -0.338518        0.960051       -0.754123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20517340     iterations=    10 aa     0.227690        0.612454E-01     1.02279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56187424     iterations=    11 aa    -0.951168       -0.427208E-01    -1.77739    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87651638     iterations=     9 aa     -1.41572         1.67957       -0.231390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62231127     iterations=    16 aa     -2.50860         1.09310        -1.30119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56187424     iterations=    11 aa    -0.841944       -0.273855        -1.27816    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87651638     iterations=    11 aa     0.999295       -0.980815E-01     1.04372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01330904     iterations=     7 aa     -1.53786       -0.325436E-01    0.297017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62231127     iterations=    13 aa     -2.23068       -0.763742       -0.728935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20517340     iterations=     8 aa     -2.09993         2.06014       -0.166999    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87651638     iterations=     7 aa     -2.06951        -1.57792         1.30246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45703468     iterations=     8 aa    -0.345383       -0.874137        0.945880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09143928     iterations=     9 aa     0.646041        -1.23963        -2.73836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33664386     iterations=     8 aa    -0.372308         1.34642         1.66596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20718716     iterations=     7 aa     0.413271         1.35522        -1.60138    
guidesymopt> BEST orientation guidesym value     -20.87651638     for aa     -2.069510083        -1.577923556         1.302455657     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9209123     RMS=    0.5749383687E-02
guidesymcheck> mean and sd:         0.4517960108        0.3496799123 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4557980961        0.3824829133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9156960531        2.1996962117       -3.3746557812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48213 E=    -121.134365710077     steps=   94 RMS= 0.59296E-02 Markov E=    -120.920912330999     t=     2916.4
guidesymopt> initial guidesym value for identity orientation=    -20.17886549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53330666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53330666     iterations=    11 aa      1.66377        -1.39324        0.132711    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69192394     iterations=    13 aa     0.840969        0.377651        -1.12384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93949162     iterations=     6 aa     0.289744E-01     1.71382        -2.08646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63477611     iterations=    10 aa    -0.249773       -0.768346        0.464946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23697223     iterations=    24 aa     -1.51205         1.28036         1.06253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20582154     iterations=    14 aa     -1.74158        -1.01959        -1.77662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12633197     iterations=    10 aa     0.987219       -0.945367        -1.85874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63477611     iterations=     7 aa     -1.02375        0.344710        -2.48397    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91033250     iterations=    16 aa     0.128499        -1.02983        -1.41598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03318197     iterations=    11 aa     0.482719         2.42675         1.08797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15614883     iterations=    14 aa    -0.607017         2.90704        -1.52835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83886240     iterations=     8 aa      1.77194        0.315512        -1.50891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63477611     iterations=     9 aa     0.114740         2.39511        0.497035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40934561     iterations=    12 aa     0.316932        -2.08139         1.07190    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91033250     iterations=    14 aa     -2.17913        0.523320        0.487598    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42953724     iterations=    16 aa     -2.16512        -1.49176        -1.90731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53330666     iterations=    16 aa     -1.11087       -0.804701         2.56651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95478569     iterations=     6 aa     -1.88254        0.691223         2.18526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63477611     iterations=    14 aa    -0.453367       -0.659610       -0.795274E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03318197     iterations=    10 aa      1.95434        -1.41406       -0.976130    
guidesymopt> BEST orientation guidesym value     -20.91033250     for aa     0.1284986887        -1.029825272        -1.415983340     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1343657     RMS=    0.5929648414E-02
guidesymcheck> mean and sd:         0.4495558579        0.3329522358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6195570124        1.6195570124       -3.2330470518
guidesymcheck> mean and sd:         0.4286752216        0.2866230889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48214 E=    -119.095579065023     steps=  110 RMS= 0.50098E-02 Markov E=    -121.134365710077     t=     2916.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48215 E=    -121.080011454860     steps=   59 RMS= 0.63469E-02 Markov E=    -121.134365710077     t=     2916.5
guidesymopt> initial guidesym value for identity orientation=    -20.12725003    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68208220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67279235     iterations=    23 aa    -0.240047       -0.767314        0.544734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28864191     iterations=     7 aa     -3.04823       -0.746436        0.156780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61407158     iterations=    13 aa     0.722594        0.520349       -0.701070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31077083     iterations=    18 aa      1.75082         1.03534        -1.21386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17678545     iterations=    11 aa     0.771563        -1.63412        -1.50799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31694734     iterations=    10 aa      1.77479        -1.36714       -0.297112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31263882     iterations=    11 aa     -2.53559       -0.941064       -0.333078E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48077521     iterations=    13 aa     0.867786         1.35061        -2.07364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67279235     iterations=    21 aa      1.16039         2.04279        0.731497E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28864191     iterations=    13 aa    -0.142251       -0.458443E-01    -2.98259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48077521     iterations=    14 aa     -1.38412        0.141469         1.35104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22388099     iterations=    10 aa    -0.383465         1.48744        0.881825E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68208220     iterations=    11 aa      2.27904       -0.198038        0.777178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07785745     iterations=     9 aa    -0.818184E-01     1.93857        -1.27155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02697540     iterations=    10 aa      2.20151        -1.89697        0.791841E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67279235     iterations=    12 aa     0.968553         2.14565        0.163890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29067023     iterations=    12 aa     -2.57808        -1.23376        -1.43265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28864191     iterations=    10 aa    -0.138780       -0.488718E-01    -2.92906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61407158     iterations=    15 aa     0.279755        0.833639        0.463918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28864191     iterations=    13 aa      3.16187       -0.162729       -0.151769    
guidesymopt> BEST orientation guidesym value     -20.68208220     for aa    -0.1370913046         1.024756370        -1.187762885     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0800115     RMS=    0.6346931129E-02
guidesymcheck> mean and sd:         0.5412517556        0.4404894699 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5151688200        0.3994226052 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48216 E=    -120.980723941966     steps=   85 RMS= 0.58173E-02 Markov E=    -121.080011454860     t=     2916.6
guidesymopt> initial guidesym value for identity orientation=    -20.38758112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66525259    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85249550     iterations=    14 aa     -2.31594       -0.209859        0.854625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73685527     iterations=    11 aa     -1.39798        0.239296        -2.00827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69338752     iterations=    12 aa      2.65136       -0.715874        -1.16650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54040809     iterations=    16 aa      1.34406       -0.916734       -0.704411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49030360     iterations=    11 aa      1.79726        0.675618        -2.12938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45085969     iterations=    11 aa    -0.170216        -1.91463       -0.955934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49030360     iterations=     9 aa     -1.93752       -0.886225        -1.82855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80549770     iterations=     9 aa    -0.748641         1.98180       -0.759185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47116612     iterations=    18 aa      1.39816       -0.917679E-01    -1.64605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47116612     iterations=     7 aa      1.37934       -0.158595E-01    -1.55683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69338752     iterations=    23 aa      2.41221        -1.82433        -1.28845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73685527     iterations=    11 aa     -1.48205         1.86693         1.46533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36136870     iterations=    11 aa     0.999768       -0.631688        -1.98978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46885750     iterations=    10 aa     0.264131        -1.21288        0.662238    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85400569     iterations=    13 aa     -1.60304        -2.29954        -1.29793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46885750     iterations=     5 aa     0.796517        -1.07660         1.38548    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85249550     iterations=    10 aa    -0.726164        -1.14083        -2.58105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49030360     iterations=    16 aa    -0.812049E-01    -1.70016       -0.334443    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85400569     iterations=     8 aa     0.274255        -2.39527       -0.791017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69338752     iterations=    12 aa     0.516587       -0.822591         1.91469    
guidesymopt> BEST orientation guidesym value     -20.85400569     for aa     -1.603040484        -2.299536849        -1.297928644     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9807239     RMS=    0.5817272411E-02
guidesymcheck> mean and sd:         0.4676872358        0.3455403892 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4855624406        0.4185053142 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9234116721        2.0824226606       -3.2194884315
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48217 E=    -120.141475395671     steps=   91 RMS= 0.64857E-02 Markov E=    -120.980723941966     t=     2916.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48218 E=    -121.020095779533     steps=   77 RMS= 0.69519E-02 Markov E=    -120.980723941966     t=     2916.8
guidesymopt> initial guidesym value for identity orientation=    -20.41384175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44931828    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42528734     iterations=     7 aa     0.589297        -1.12725        0.777981    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58117710     iterations=     9 aa     -1.16272        0.232240        -2.62171    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58117710     iterations=    11 aa      2.16107         1.10355       -0.745509    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64461652     iterations=     9 aa     0.770938        0.472374       -0.746192    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00633418     iterations=    14 aa    -0.257511        0.993918        -1.07243    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00633418     iterations=    11 aa    -0.617484        0.756524       -0.283582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90503675     iterations=     8 aa     -1.23994         1.82761       -0.299002    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00633418     iterations=    10 aa      2.15263       -0.549423        0.544802    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00633418     iterations=     6 aa     -1.08988       -0.173633         1.62168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29072782     iterations=    10 aa     0.538856       -0.239532        -1.94887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57061313     iterations=    11 aa     0.651505        -2.32791         1.17839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28107988     iterations=    15 aa     0.721638        -2.04700         1.96129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56429658     iterations=    14 aa      2.43136       -0.983345        -1.31189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64461652     iterations=    17 aa     -2.29064       -0.599489       -0.714075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46711573     iterations=    18 aa      2.22082        0.778349       -0.220858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90503675     iterations=    21 aa     -1.96698        -1.87012         1.38686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69070231     iterations=    16 aa      1.59639         1.20803       -0.440446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90503675     iterations=     8 aa     -2.33297       -0.562180        0.998708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44931828     iterations=    12 aa    -0.397869E-01    0.201728E-01    0.703456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19765137     iterations=    13 aa    -0.898365        -1.81080         1.35376    
guidesymopt> BEST orientation guidesym value     -21.00633418     for aa     -1.089875844       -0.1736333428         1.621680852     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0200958     RMS=    0.6951870618E-02
guidesymcheck> mean and sd:         0.4813529409        0.4371733164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.3778309805        2.3778309805       -3.5222896278
guidesymcheck> mean and sd:         0.4608748388        0.3697813734 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6045883547        2.8388471621       -3.2012765684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48219 E=    -118.616160127798     steps=  158 RMS= 0.66877E-02 Markov E=    -121.020095779533     t=     2916.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48220 E=    -120.601614999844     steps=   70 RMS= 0.70250E-02 Markov E=    -121.020095779533     t=     2916.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48221 E=    -120.691460260922     steps=  152 RMS= 0.64749E-02 Markov E=    -121.020095779533     t=     2917.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48222 E=    -121.018636998078     steps=   59 RMS= 0.75753E-02 Markov E=    -121.020095779533     t=     2917.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48223 E=    -119.879170839198     steps=   79 RMS= 0.79683E-02 Markov E=    -121.018636998078     t=     2917.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48224 E=    -120.557594477337     steps=   60 RMS= 0.73468E-02 Markov E=    -121.018636998078     t=     2917.1
guidesymopt> initial guidesym value for identity orientation=    -20.42226049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63330027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50810518     iterations=    10 aa     0.344896        0.989859        -1.26385    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70741346     iterations=    17 aa      1.10966       -0.291284        -2.20194    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81774037     iterations=    20 aa     0.273075        -1.08518        -1.23782    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50138213     iterations=    20 aa      3.03249       -0.161159        0.295128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38582952     iterations=     7 aa     -1.47053         1.25990        -1.75173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30741970     iterations=    10 aa     0.497252         1.52880         1.80493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70741346     iterations=    13 aa      1.81007        -1.97185         1.27442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38582952     iterations=     9 aa     0.636321        -1.99529         2.01478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45656654     iterations=    11 aa      1.84269       -0.220968        -2.22623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70741346     iterations=    16 aa      1.56760        -2.09002         1.21239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50810518     iterations=     8 aa     -1.10847        0.254117         1.79930    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81774037     iterations=     7 aa      1.01728       -0.298324        0.640698    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81774037     iterations=     8 aa      1.14145        0.332859         1.65530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74901943     iterations=    15 aa      2.02959        0.545249       -0.926870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16337282     iterations=     7 aa     0.922734E-01     1.20983         2.68058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36058407     iterations=    12 aa    -0.923656       -0.465706E-01    0.631561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50138213     iterations=     8 aa      2.80158        -1.03947        0.236781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71441628     iterations=     8 aa      1.02316        0.224888       -0.963416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63164114     iterations=    17 aa     0.293962         2.25643        0.629597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38582952     iterations=    10 aa    -0.250943         1.89236         1.84016    
guidesymopt> BEST orientation guidesym value     -20.81774037     for aa      1.017279544       -0.2983242534        0.6406977942     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5575945     RMS=    0.7346827842E-02
guidesymcheck> mean and sd:         0.4415123046        0.2855889833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3677608867        1.3677608867       -3.0030496916
guidesymcheck> mean and sd:         0.4838040244        0.3417782337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6959333941        2.0456685778       -3.6713303290
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48225 E=    -120.020328477663     steps=   84 RMS= 0.58989E-02 Markov E=    -120.557594477337     t=     2917.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48226 E=    -120.746222601942     steps=   89 RMS= 0.52857E-02 Markov E=    -120.557594477337     t=     2917.3
guidesymopt> initial guidesym value for identity orientation=    -20.37158019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50014354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48999481     iterations=     8 aa     -1.84134       -0.278711        -1.09738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40104663     iterations=     8 aa      2.26622       -0.733563       -0.622357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60368804     iterations=    11 aa      1.21046        -1.83853        0.287743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40997288     iterations=    13 aa     -1.01744        0.858954         1.13256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50014354     iterations=     8 aa    -0.144192        0.739635E-01     1.75548    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84511772     iterations=    10 aa     -2.21883         1.74415         1.06785    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84511772     iterations=    11 aa    -0.401889       -0.614694       -0.165329    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84511772     iterations=    10 aa    -0.210950       -0.707618        0.387022    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33568828     iterations=     8 aa      1.24680       -0.930487         1.94688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82582536     iterations=    17 aa     0.137776        -2.25074        0.790435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81603961     iterations=    14 aa    -0.772293        -2.38144        -1.18374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82582536     iterations=    12 aa     -1.17648        0.909499         2.72368    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84511772     iterations=    16 aa     0.632750       -0.701536         2.31486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59784686     iterations=    10 aa     0.505260        -1.23735         2.13499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76336444     iterations=     9 aa    -0.712423         2.46925        0.991431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59784686     iterations=    11 aa      2.22721       -0.824624E-01   -0.924326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76336444     iterations=     9 aa      2.47632       -0.347570       -0.873142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60368804     iterations=    12 aa      1.37993        -1.73085        0.388690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76336444     iterations=    12 aa    -0.959639        0.348703        -2.10032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53883133     iterations=     8 aa     -1.07352         2.73971       -0.457942    
guidesymopt> BEST orientation guidesym value     -20.84511772     for aa    -0.4018886849       -0.6146941984       -0.1653294101     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7462226     RMS=    0.5285728028E-02
guidesymcheck> mean and sd:         0.5020455635        0.4073402942 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.8443560690        1.8443560690       -3.8268630732
      20        2.1691404425        2.1691404425       -3.3583139230
guidesymcheck> suggest replacing atom       20 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48227 E=     -119.8327097646 steps=   71 RMS= 0.62555E-02                               t=     2917.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48228 E=     -119.9218646584 steps=  126 RMS= 0.65745E-02                               t=     2917.4
guidesymcheck> mean and sd:         0.4867412507        0.3527181939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7916153316        2.5421499183       -3.3914469461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48229 E=    -120.034408548669     steps=   91 RMS= 0.66624E-02 Markov E=    -120.746222601942     t=     2917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48230 E=    -119.892726514076     steps=  110 RMS= 0.68202E-02 Markov E=    -120.746222601942     t=     2917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48231 E=    -120.521589724850     steps=   87 RMS= 0.56086E-02 Markov E=    -120.746222601942     t=     2917.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48232 E=    -120.746028422316     steps=   68 RMS= 0.67886E-02 Markov E=    -120.746222601942     t=     2917.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48233 E=    -120.124629082927     steps=   70 RMS= 0.67707E-02 Markov E=    -120.746028422316     t=     2917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48234 E=    -120.391024055704     steps=   80 RMS= 0.64639E-02 Markov E=    -120.746028422316     t=     2917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48235 E=    -120.087791491471     steps=  117 RMS= 0.78633E-02 Markov E=    -120.746028422316     t=     2917.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48236 E=    -119.590094725016     steps=  187 RMS= 0.55735E-02 Markov E=    -120.746028422316     t=     2917.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48237 E=    -120.345068267681     steps=   84 RMS= 0.68599E-02 Markov E=    -120.746028422316     t=     2917.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48238 E=    -119.274694506972     steps=  101 RMS= 0.71383E-02 Markov E=    -120.746028422316     t=     2918.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48239 E=    -119.843011837799     steps=   70 RMS= 0.67627E-02 Markov E=    -120.746028422316     t=     2918.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48240 E=    -120.709978451653     steps=   54 RMS= 0.76228E-02 Markov E=    -120.746028422316     t=     2918.1
guidesymopt> initial guidesym value for identity orientation=    -20.34301927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46477140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82157197     iterations=    10 aa     -1.91229        -1.02300       -0.485163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45254031     iterations=    11 aa     -2.76756       -0.619651        0.127255    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76151921     iterations=    16 aa    -0.212794       -0.829566        0.992614    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92375605     iterations=    17 aa    -0.942142        0.204867        -2.42357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82157197     iterations=    12 aa      1.22965       -0.519445        -2.32418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82157197     iterations=    17 aa     -2.25507       -0.280148       -0.888642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40784547     iterations=    12 aa      1.04916        0.104432       -0.630707E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92375605     iterations=     9 aa    -0.647951       -0.400140       -0.987159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65111321     iterations=    14 aa    -0.282368        0.902911       -0.345353E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46477140     iterations=    19 aa     0.110064        0.107770       -0.980000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40784547     iterations=     9 aa    -0.202046         1.56252         2.70709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82157197     iterations=    12 aa     -2.37357        0.454702        -1.19148    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02370948     iterations=    16 aa     -1.15571         1.91586       -0.508538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45485442     iterations=    11 aa     0.690440        -1.78371        -1.43211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86105689     iterations=    16 aa    -0.162939         1.06270        -1.25952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31892762     iterations=    14 aa     0.374012E-01    -1.72119        -2.15896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92375605     iterations=    13 aa    -0.968276        0.355786        -2.67324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60098964     iterations=     9 aa     0.460382         2.12091        0.720106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28664877     iterations=    13 aa    -0.420963       -0.288795         2.47566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43018345     iterations=     9 aa     0.701816         1.56067         1.61727    
guidesymopt> BEST orientation guidesym value     -21.02370948     for aa     -1.155709979         1.915860978       -0.5085379776     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7099785     RMS=    0.7622830201E-02
guidesymcheck> mean and sd:         0.4585827888        0.2971774374 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4506994243        0.3163680816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6309482105        2.3637122390       -3.0035975598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48241 E=    -119.320519552713     steps=   87 RMS= 0.71602E-02 Markov E=    -120.709978451653     t=     2918.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48242 E=    -119.787798905591     steps=  148 RMS= 0.78682E-02 Markov E=    -120.709978451653     t=     2918.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48243 E=    -119.757182149867     steps=  101 RMS= 0.68691E-02 Markov E=    -120.709978451653     t=     2918.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48244 E=    -120.248425198289     steps=   55 RMS= 0.61352E-02 Markov E=    -120.709978451653     t=     2918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48245 E=    -120.057917035903     steps=  136 RMS= 0.49050E-02 Markov E=    -120.709978451653     t=     2918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48246 E=    -120.719313997970     steps=   88 RMS= 0.59388E-02 Markov E=    -120.709978451653     t=     2918.5
guidesymopt> initial guidesym value for identity orientation=    -20.54425274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60875493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71093316     iterations=    11 aa    -0.989712        -2.06908       -0.824253    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11860458     iterations=    19 aa     0.821654       -0.473831        0.125211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40684636     iterations=    10 aa     0.808958E-01    0.389902       -0.387993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72465688     iterations=     8 aa     -1.16765        0.913666        -2.45942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97281501     iterations=    11 aa    -0.155406         2.44228        0.499303    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11860458     iterations=     9 aa      1.44273         2.35561        -1.41554    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39889045     iterations=     8 aa    -0.921110        0.129758        0.262131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89259728     iterations=    11 aa     -1.94951        -1.00090       -0.520255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39889045     iterations=    13 aa    -0.585630        0.802489        -1.21672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39889045     iterations=    17 aa      2.17399        0.749116        0.661608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60875493     iterations=    11 aa     -3.10835        0.375503E-01   -0.211242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40306015     iterations=     9 aa      1.24188        0.698864        -1.34732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57115122     iterations=    13 aa      1.57448        0.874626         1.06776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97281501     iterations=    16 aa     0.744110         2.27253        0.151125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97281501     iterations=    15 aa     0.311823         2.39084        0.325137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72465688     iterations=     6 aa      1.78543        -2.06920        -1.62609    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11860458     iterations=    17 aa     -1.64233       -0.999256        -3.40180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61332290     iterations=    10 aa     -1.99268        0.251471        -1.43103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89259728     iterations=     8 aa    -0.614033         1.07654         2.09099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61332290     iterations=     6 aa      1.56504       -0.640823E-02    -1.47802    
guidesymopt> BEST orientation guidesym value     -21.11860458     for aa     0.8216541115       -0.4738309923        0.1252112203     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7193140     RMS=    0.5938750808E-02
guidesymcheck> mean and sd:         0.4478761083        0.3159464791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5568285381        1.5568285381       -2.9427076566
guidesymcheck> mean and sd:         0.4463659065        0.2961162992 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48247 E=    -120.719144699085     steps=   75 RMS= 0.75215E-02 Markov E=    -120.719313997970     t=     2918.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48248 E=    -119.267480608452     steps=  125 RMS= 0.66745E-02 Markov E=    -120.719144699085     t=     2918.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48249 E=    -118.604050637511     steps=  148 RMS= 0.65252E-02 Markov E=    -120.719144699085     t=     2918.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48250 E=    -119.992172417145     steps=  174 RMS= 0.64516E-02 Markov E=    -120.719144699085     t=     2918.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48251 E=    -120.057193966776     steps=  298 RMS= 0.73588E-02 Markov E=    -120.719144699085     t=     2919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48252 E=    -119.057686903776     steps=   72 RMS= 0.54459E-02 Markov E=    -120.719144699085     t=     2919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48253 E=    -120.221643682320     steps=   96 RMS= 0.55743E-02 Markov E=    -120.719144699085     t=     2919.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48254 E=    -118.624418012573     steps=   79 RMS= 0.59443E-02 Markov E=    -120.719144699085     t=     2919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48255 E=    -120.719787551758     steps=   51 RMS= 0.52619E-02 Markov E=    -120.719144699085     t=     2919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48256 E=    -120.582910203009     steps=   90 RMS= 0.68948E-02 Markov E=    -120.719787551758     t=     2919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48257 E=    -120.294463133127     steps=   84 RMS= 0.65736E-02 Markov E=    -120.719787551758     t=     2919.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48258 E=    -120.765589382540     steps=   82 RMS= 0.59606E-02 Markov E=    -120.719787551758     t=     2919.3
guidesymopt> initial guidesym value for identity orientation=    -20.43853071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45859435    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04725849     iterations=    12 aa    -0.832377        -2.97136         1.48767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04725849     iterations=    13 aa    -0.912445         2.08411       -0.620156    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04725849     iterations=    23 aa     0.619049E-01    -1.07467        -1.68995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85091835     iterations=     8 aa    -0.726931       -0.298358        -1.27338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61330670     iterations=    13 aa     -1.10585       -0.220010        -1.00984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62573893     iterations=     8 aa    -0.351796        0.871872        0.969901E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50668395     iterations=     9 aa      1.37299        0.307740         2.49764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90531548     iterations=    23 aa     0.901052E-01    -2.24439        0.750316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33918163     iterations=     8 aa     0.799204        0.922309         1.39135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87134405     iterations=    14 aa     0.823170        -2.11583       -0.519181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89470824     iterations=    12 aa     -2.69585        -1.43717        -1.60701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61330670     iterations=    10 aa     0.972540         1.85299        0.402259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32606373     iterations=    10 aa     0.222346         1.21633         1.80385    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04725849     iterations=    12 aa     -2.30146       -0.381804        0.811983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87134405     iterations=     7 aa    -0.337925        -2.42081        -1.01433    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04725849     iterations=    12 aa     -1.47518         1.65418       -0.279775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85091835     iterations=    20 aa    -0.333586       -0.650242        0.740862E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90531548     iterations=    21 aa     0.676716        0.734543       -0.225895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87134405     iterations=    19 aa     -1.03050       -0.593583         2.26595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90531548     iterations=    12 aa     -2.28813       -0.280054       -0.923552    
guidesymopt> BEST orientation guidesym value     -21.04725849     for aa     -2.301464465       -0.3818042590        0.8119830726     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7655894     RMS=    0.5960592835E-02
guidesymcheck> mean and sd:         0.4455837860        0.3143037970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4248276087        1.4248276087       -3.6417304597
guidesymcheck> mean and sd:         0.4487108588        0.3247314885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5390813657        2.2236711360       -2.8998341235
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48259 E=    -120.230577352161     steps=   66 RMS= 0.78927E-02 Markov E=    -120.765589382540     t=     2919.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48260 E=    -120.585740518632     steps=  116 RMS= 0.77592E-02 Markov E=    -120.765589382540     t=     2919.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48261 E=    -120.369583491533     steps=  100 RMS= 0.78417E-02 Markov E=    -120.765589382540     t=     2919.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48262 E=    -118.750180123610     steps=  120 RMS= 0.74747E-02 Markov E=    -120.765589382540     t=     2919.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48263 E=    -120.765006273036     steps=   55 RMS= 0.62275E-02 Markov E=    -120.765589382540     t=     2919.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48264 E=    -120.120643354209     steps=   99 RMS= 0.61429E-02 Markov E=    -120.765006273036     t=     2919.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48265 E=    -119.664514162613     steps=  171 RMS= 0.65371E-02 Markov E=    -120.765006273036     t=     2919.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48266 E=    -120.447063559755     steps=  209 RMS= 0.65514E-02 Markov E=    -120.765006273036     t=     2919.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48267 E=    -118.034836428681     steps=  110 RMS= 0.70033E-02 Markov E=    -120.765006273036     t=     2920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48268 E=    -120.765147090397     steps=   65 RMS= 0.79930E-02 Markov E=    -120.765006273036     t=     2920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48269 E=    -120.766093340715     steps=   62 RMS= 0.45313E-02 Markov E=    -120.765147090397     t=     2920.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48270 E=    -119.959251133678     steps=   61 RMS= 0.77253E-02 Markov E=    -120.766093340715     t=     2920.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48271 E=    -120.280059417086     steps=   68 RMS= 0.60340E-02 Markov E=    -120.766093340715     t=     2920.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48272 E=    -120.238238506897     steps=  119 RMS= 0.72578E-02 Markov E=    -120.766093340715     t=     2920.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48273 E=    -119.328764018107     steps=  127 RMS= 0.62929E-02 Markov E=    -120.766093340715     t=     2920.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48274 E=    -119.855864902057     steps=   84 RMS= 0.71258E-02 Markov E=    -120.766093340715     t=     2920.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48275 E=    -119.597379969687     steps=  116 RMS= 0.76411E-02 Markov E=    -120.766093340715     t=     2920.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48276 E=    -120.340674446921     steps=  117 RMS= 0.78381E-02 Markov E=    -120.766093340715     t=     2920.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48277 E=    -120.765704767307     steps=   56 RMS= 0.68532E-02 Markov E=    -120.766093340715     t=     2920.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48278 E=    -119.482188487125     steps=  155 RMS= 0.73230E-02 Markov E=    -120.765704767307     t=     2920.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48279 E=    -120.764740748160     steps=   82 RMS= 0.78665E-02 Markov E=    -120.765704767307     t=     2920.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48280 E=    -120.775029778284     steps=   59 RMS= 0.70685E-02 Markov E=    -120.764740748160     t=     2920.7
guidesymopt> initial guidesym value for identity orientation=    -20.34188994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47398750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99950688     iterations=    12 aa     0.981022        0.614928         2.08228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61851774     iterations=     7 aa     0.150075E-01    -1.20445         1.48196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82749213     iterations=    14 aa    -0.734645        0.684463       -0.207560E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82116913     iterations=    10 aa     0.112748       -0.794530         1.20441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23948986     iterations=    10 aa     -1.23055        -1.07818       -0.966905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42902646     iterations=    13 aa     0.646236        -2.07938         2.01951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52543006     iterations=    10 aa     0.768389        0.253932         1.62912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32952290     iterations=    14 aa      2.98773       -0.102714       -0.172590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12903553     iterations=    10 aa     0.433109        -1.49462        -1.05961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83143589     iterations=    24 aa      1.02085        -2.19213         1.15377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40359423     iterations=     7 aa     -1.90863        0.635121         1.58672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26895879     iterations=    11 aa     0.223904        0.371092       -0.869911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32725577     iterations=    15 aa     0.263919E-01   -0.174573        0.778668    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99950688     iterations=    14 aa     0.503053       -0.824228       -0.813220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82116913     iterations=    15 aa      1.36789         1.96293       -0.108900    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99950688     iterations=    19 aa      1.35781         2.39257        -1.38849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29657463     iterations=     7 aa    -0.976816         2.84435       -0.398263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40359423     iterations=    12 aa     0.704273         1.62275       -0.792178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83143589     iterations=    18 aa     0.656059        0.750868       -0.152586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82116913     iterations=     9 aa      1.47202         1.89009       -0.158712    
guidesymopt> BEST orientation guidesym value     -20.99950688     for aa      1.357810365         2.392568958        -1.388494990     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7750298     RMS=    0.7068491488E-02
guidesymcheck> mean and sd:         0.4505334796        0.3153837289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4658602350        0.3529676324 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7340306202        2.4988606719       -2.9226417388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48281 E=    -120.765292005922     steps=   69 RMS= 0.74988E-02 Markov E=    -120.775029778284     t=     2920.8
guidesymopt> initial guidesym value for identity orientation=    -20.33823933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48599515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43953759     iterations=     5 aa      1.02107         1.71073         1.75234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87425509     iterations=     7 aa      1.02160        0.320200        -1.16394    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87425509     iterations=    17 aa     -1.56644        -1.46644       -0.223473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43953759     iterations=    10 aa     0.920202         1.82181         1.83839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33633539     iterations=     8 aa      2.13081         2.03883        0.150777E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87425509     iterations=     7 aa     -2.39917        0.748378        -1.30743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40357349     iterations=     7 aa      1.63149         1.32619       -0.890156    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05351216     iterations=    11 aa      1.01131        0.201831         1.43466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40357349     iterations=     8 aa     -2.59249        0.467860         1.71990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31816813     iterations=     7 aa    -0.108553        0.317387        -1.31409    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05351216     iterations=    23 aa     0.995179        0.528553         1.95669    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05351216     iterations=    13 aa    -0.583815         2.25438       -0.788913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24861269     iterations=    12 aa    -0.887423        0.895791        0.534542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34941166     iterations=    19 aa    -0.263407        0.311685E-01    -2.83857    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87425509     iterations=    17 aa      1.16833       -0.404383E-01    -1.76598    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05351216     iterations=     9 aa     0.496015       -0.829184       -0.829294    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32927082     iterations=     8 aa     -1.23292        0.992152         1.97587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42756901     iterations=     8 aa     0.479698        0.375064        0.180885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85190059     iterations=    12 aa    -0.918323        0.464188        0.506002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87425509     iterations=     9 aa     0.823008E-01     1.04938         1.00090    
guidesymopt> BEST orientation guidesym value     -21.05351216     for aa     0.4960153801       -0.8291836821       -0.8292936283     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7652920     RMS=    0.7498781633E-02
guidesymcheck> mean and sd:         0.4582162615        0.3622198357 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8222980645        1.8222980645       -2.9007988187
guidesymcheck> mean and sd:         0.4416779340        0.3196254859 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48282 E=    -119.824170786759     steps=   99 RMS= 0.76994E-02 Markov E=    -120.765292005922     t=     2920.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48283 E=    -119.333800879511     steps=  106 RMS= 0.76944E-02 Markov E=    -120.765292005922     t=     2920.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48284 E=    -119.527002005867     steps=   95 RMS= 0.47948E-02 Markov E=    -120.765292005922     t=     2921.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48285 E=    -120.169202080844     steps=  101 RMS= 0.64807E-02 Markov E=    -120.765292005922     t=     2921.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48286 E=    -120.718560219414     steps=   69 RMS= 0.67141E-02 Markov E=    -120.765292005922     t=     2921.1
guidesymopt> initial guidesym value for identity orientation=    -20.47033650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76631586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43231199     iterations=    12 aa     0.349202E-01     1.32431        0.378185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40613563     iterations=    15 aa     -1.84475        0.279786       -0.592370    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29922922     iterations=    13 aa    -0.410944         1.68517        -1.16243    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82192377     iterations=     8 aa     0.252658         1.08192         1.07885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51430892     iterations=    10 aa      1.75554       -0.378481         1.94602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55002588     iterations=    10 aa     -1.34209        0.605285       -0.317228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53887497     iterations=    10 aa     -2.60541        0.149298       -0.460126    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04647783     iterations=    13 aa     0.689440E-01    -1.08208        -1.68754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69189089     iterations=    10 aa    -0.217608         2.13971       -0.336560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22585995     iterations=     6 aa    -0.284108E-01    -1.74647         2.34763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85545082     iterations=    19 aa    -0.653364        0.760872        0.721698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82192377     iterations=    16 aa     -1.92570       -0.871757       -0.383456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82192377     iterations=    15 aa     0.719137        -2.29091         1.26029    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06036081     iterations=     9 aa    -0.459846        0.922357       -0.636176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43913217     iterations=    15 aa    -0.697504         1.85175        0.547644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82192377     iterations=    14 aa     0.882999        0.577971       -0.296575    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06036081     iterations=    11 aa      1.88299        -1.02858        0.304884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47539093     iterations=     7 aa     0.579236        -1.28112        -2.31707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71646081     iterations=     8 aa     0.399136       -0.565097       -0.829584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47539093     iterations=     7 aa     -1.67273        -1.32844        0.599091    
guidesymopt> BEST orientation guidesym value     -21.06036081     for aa      1.882987880        -1.028584844        0.3048844897     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7185602     RMS=    0.6714066620E-02
guidesymcheck> mean and sd:         0.4967398074        0.4257358409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1030407084        2.1030407084       -3.2538813391
guidesymcheck> mean and sd:         0.4708167114        0.4102935024 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.8901911657        3.9932318741       -3.2538813391
      43        2.1947248092        2.9402072182       -3.7093771691
guidesymcheck> suggest replacing atom       43 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48287 E=     -119.2248418962 steps=   56 RMS= 0.79152E-02                               t=     2921.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48288 E=     -119.2505731366 steps=   37 RMS= 0.67210E-02                               t=     2921.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48289 E=    -118.914050828818     steps=   90 RMS= 0.71391E-02 Markov E=    -120.718560219414     t=     2921.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48290 E=    -120.524697213253     steps=   53 RMS= 0.58551E-02 Markov E=    -120.718560219414     t=     2921.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48291 E=    -120.775713317389     steps=   68 RMS= 0.67262E-02 Markov E=    -120.718560219414     t=     2921.3
guidesymopt> initial guidesym value for identity orientation=    -20.38767963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44692248    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81001973     iterations=    13 aa      2.06711         1.30191       -0.479357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47548874     iterations=    18 aa    -0.914000        -1.65431         1.85835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22289753     iterations=     7 aa      1.50321       -0.288185        0.739341    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90303138     iterations=    13 aa      1.08998        0.780102E-01    -1.57423    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97490218     iterations=    21 aa    -0.191893        -1.15398        -2.08520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29092001     iterations=    14 aa     -2.28365       -0.771466        -1.68934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85788746     iterations=    13 aa     -1.13983       -0.549369         2.12862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34888717     iterations=    12 aa      2.58918        -1.62653       -0.257102    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97490218     iterations=    30 aa     -1.51525         1.60569       -0.252112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90303138     iterations=    11 aa      2.20214        -1.67557         1.45939    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97490218     iterations=    10 aa     0.965359        0.740596         2.25352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22289753     iterations=    10 aa     0.961293E-01    -1.64854        -1.36666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90303138     iterations=    13 aa     0.801501        0.573813       -0.575783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43020290     iterations=     8 aa      1.52308        0.168820       -0.516958    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34888717     iterations=     8 aa     0.332362E-01     3.02823        0.227844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43020290     iterations=    17 aa     -1.00439         2.02604        -2.12772    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97490218     iterations=     8 aa    -0.731269        -1.19290        -2.73467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38119364     iterations=     8 aa    -0.408732        -1.81887        0.820581E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38119364     iterations=    13 aa     -1.04562        -1.56864       -0.424199    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97490218     iterations=     8 aa     0.445755       -0.878470       -0.944176    
guidesymopt> BEST orientation guidesym value     -20.97490218     for aa     0.9653585168        0.7405958908         2.253522316     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7757133     RMS=    0.6726177039E-02
guidesymcheck> mean and sd:         0.4646464067        0.3284218693 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5740384195        1.5740384195       -2.9272587963
guidesymcheck> mean and sd:         0.4630125428        0.3177787891 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4919610296        2.4004802775       -3.6288309970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48292 E=    -119.638342992241     steps=   44 RMS= 0.77936E-02 Markov E=    -120.775713317389     t=     2921.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48293 E=    -120.450129586629     steps=   63 RMS= 0.78753E-02 Markov E=    -120.775713317389     t=     2921.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48294 E=    -120.765712426855     steps=   68 RMS= 0.64050E-02 Markov E=    -120.775713317389     t=     2921.4
guidesymopt> initial guidesym value for identity orientation=    -20.40955045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45167512    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61120974     iterations=     7 aa     0.556090        0.895067        -1.63626    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64570417     iterations=    12 aa     -1.10615       -0.501091       -0.857395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43348996     iterations=    11 aa     -1.44855       -0.944143        -1.77624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40439166     iterations=    13 aa    -0.496281E-01   -0.152294       -0.449229E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05166517     iterations=     8 aa      1.00521        0.903065E-01     1.24534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41604156     iterations=    10 aa      1.35138        0.663550        0.459735E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49150003     iterations=     6 aa    -0.360314         1.23298       -0.744493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85098722     iterations=    38 aa    -0.888501         1.32279        -3.68053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88841526     iterations=    17 aa     -1.15801       -0.417344         1.96640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90529186     iterations=     8 aa     0.857266        0.545350       -0.690322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85098722     iterations=    15 aa      1.55706         1.84178       -0.176655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46184308     iterations=    16 aa     0.380253        0.474322        0.665137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43348996     iterations=     9 aa    -0.453252E-01    -1.44515       -0.264676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45924919     iterations=    21 aa     0.220389       -0.597570E-01    -3.14873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90529186     iterations=     9 aa      1.21296       -0.318453        -2.15611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46184308     iterations=    10 aa     0.380577        -2.76941        0.786058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85098722     iterations=    10 aa     -3.07546        0.663862         1.16182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69330056     iterations=    20 aa    -0.295569       -0.872538        0.511441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63674170     iterations=     7 aa     0.535910       -0.468261       -0.348341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47474944     iterations=    16 aa     -1.03893         1.23097        -1.08293    
guidesymopt> BEST orientation guidesym value     -21.05166517     for aa      1.005214105        0.9030651303E-01     1.245342896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7657124     RMS=    0.6405016383E-02
guidesymcheck> mean and sd:         0.4553112295        0.3415936954 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6444983091        1.6444983091       -2.9027859260
guidesymcheck> mean and sd:         0.4473123164        0.3190740121 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48295 E=    -120.831687165797     steps=   84 RMS= 0.72510E-02 Markov E=    -120.765712426855     t=     2921.5
guidesymopt> initial guidesym value for identity orientation=    -20.18491956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57636207    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79441188     iterations=     9 aa      1.00082        0.159313E-01     1.16862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79703344     iterations=     9 aa      1.17049         2.26530        -1.22157    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79703344     iterations=    13 aa     -2.13647        0.721822        0.554283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65945949     iterations=    19 aa    -0.818308        0.628298        0.218736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63511676     iterations=    10 aa    -0.688129        0.571489        0.311902E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27152070     iterations=    13 aa      2.22982         1.32178         2.70656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65945949     iterations=    13 aa      1.92350       -0.929600        0.385559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04190144     iterations=     5 aa     0.801577        -1.64260        -2.21753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27152070     iterations=    11 aa     -1.09358        -1.18035        -1.40380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20447792     iterations=     8 aa      1.08818         2.96079       -0.428885E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19897659     iterations=    12 aa    -0.972310E-01    0.236346         1.20214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16313930     iterations=    10 aa      2.67366        -1.24579        0.141007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99375091     iterations=     7 aa     -2.16909        0.473334        -2.17723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60740463     iterations=    26 aa    -0.417655        -2.14500        0.438110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57636207     iterations=    22 aa      2.33902        0.897616       -0.550562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18795604     iterations=    17 aa      2.08901        -2.04211        0.383360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27152070     iterations=     7 aa     -1.72203        0.867189         1.40521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60740463     iterations=     8 aa      1.11474        0.122063        -1.61370    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79703344     iterations=     7 aa     -2.39439       -0.584896         1.10205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34177054     iterations=     7 aa      1.45138         1.03429         1.24719    
guidesymopt> BEST orientation guidesym value     -20.79703344     for aa      1.170490206         2.265296954        -1.221572433     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8316872     RMS=    0.7250982927E-02
guidesymcheck> mean and sd:         0.4908751432        0.4852817667 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        3.5576748350        3.5576748350       -3.6641530989
guidesymcheck> mean and sd:         0.4952007346        0.4087787435 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.8273636529        2.8118959205       -3.2823510424
      58        1.8794004774        2.1616486784       -3.7861497430
guidesymcheck> suggest replacing atom       58 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48296 E=     -119.6251579322 steps=   62 RMS= 0.67640E-02                               t=     2921.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48297 E=     -120.3683056952 steps=   57 RMS= 0.63712E-02                               t=     2921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48298 E=    -120.352130371827     steps=   56 RMS= 0.71038E-02 Markov E=    -120.831687165797     t=     2921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48299 E=    -120.634634926023     steps=  185 RMS= 0.71222E-02 Markov E=    -120.831687165797     t=     2921.7
guidesymopt> initial guidesym value for identity orientation=    -20.07287698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48379951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99767981     iterations=     9 aa     0.965036E-01     1.09408         1.88785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42296819     iterations=     7 aa     0.989164         1.47992        -1.15260    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42296819     iterations=     9 aa      1.35626       -0.917416         1.25702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42296819     iterations=    10 aa     -1.69756        0.768064         1.42361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42939617     iterations=     8 aa     -1.71001        -1.27942       -0.159637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28527112     iterations=    13 aa     -2.04810        0.473232        0.933148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22506478     iterations=    14 aa     0.613084        -1.53614        0.359151E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31966935     iterations=    10 aa     -2.08463        0.213991E-01     1.50188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04966043     iterations=    15 aa    -0.308827       -0.465076        0.399314    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48379951     iterations=    12 aa      2.17581        0.728604       -0.596993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11937738     iterations=     8 aa     0.574281        -1.63472        0.578151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43804817     iterations=     8 aa     0.220457         1.10319        -1.72863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06435062     iterations=    11 aa     -1.39012         1.10436        -1.23145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41294455     iterations=    11 aa     -1.23051        0.210518       -0.158619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26022033     iterations=    15 aa     0.235017       -0.695943E-01     3.78086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11937738     iterations=     8 aa     -1.40787        -1.20434        -1.18266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17710731     iterations=     9 aa    -0.313507        -3.22380        0.214464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35293062     iterations=    14 aa      1.97654         1.23671       -0.770839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22506478     iterations=     9 aa     -2.00281       -0.896494         2.37953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41294455     iterations=    18 aa    -0.177363         1.66940        -2.29531    
guidesymopt> BEST orientation guidesym value     -20.48379951     for aa      2.175809456        0.7286042062       -0.5969928111     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6346349     RMS=    0.7122171040E-02
guidesymcheck> mean and sd:         0.4999312023        0.3366521698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5783671112        1.5783671112       -3.1586751033
guidesymcheck> mean and sd:         0.5240641192        0.3819356437 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8312264582        2.3661231481       -3.6082854367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48300 E=    -118.583030244879     steps=   96 RMS= 0.71677E-02 Markov E=    -120.634634926023     t=     2921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48301 E=    -120.593072071905     steps=   86 RMS= 0.60802E-02 Markov E=    -120.634634926023     t=     2921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48302 E=    -119.874776156927     steps=   80 RMS= 0.48496E-02 Markov E=    -120.634634926023     t=     2921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48303 E=    -120.291084198582     steps=  206 RMS= 0.61626E-02 Markov E=    -120.634634926023     t=     2922.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48304 E=    -120.643996994441     steps=   80 RMS= 0.73578E-02 Markov E=    -120.634634926023     t=     2922.1
guidesymopt> initial guidesym value for identity orientation=    -20.10052861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69100354    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69100354     iterations=    12 aa    -0.136666       -0.826768        0.717565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25385820     iterations=     9 aa      1.52559        -1.02102       -0.822420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18926430     iterations=     6 aa     0.128309       -0.854846E-01    0.504307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56075474     iterations=    11 aa      1.08519         1.00486         2.34991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46982659     iterations=    14 aa     0.223708        0.973310        -2.17529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20249427     iterations=    10 aa     -1.29404         2.30056         1.71938    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69100354     iterations=     7 aa     0.529572       -0.848760         2.05714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94387191     iterations=     7 aa    -0.827522         1.75429         2.19540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40591709     iterations=     8 aa     -1.00959       -0.314720         2.02831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33587623     iterations=     9 aa    -0.628420        -1.33117        -1.44806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61183152     iterations=    15 aa     -1.30662        -1.85138        0.228822    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69100354     iterations=     9 aa     0.191334       -0.878164         1.42549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34322251     iterations=    12 aa      2.74063        -1.21257        0.199701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40591709     iterations=    12 aa    -0.970019       -0.345719E-01     1.54426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51488218     iterations=    14 aa     -1.85398        -1.32535         1.25166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52253243     iterations=    18 aa     0.884323        0.319272        -1.07109    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69100354     iterations=     9 aa    -0.894647         2.33973        0.857985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33854598     iterations=    11 aa     0.987855        -1.49527        0.716680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28508638     iterations=     8 aa     -2.50905         1.09299        0.170359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56075474     iterations=    17 aa     0.102217         2.28150        -1.18660    
guidesymopt> BEST orientation guidesym value     -20.69100354     for aa     0.5295716963       -0.8487604266         2.057136258     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6439970     RMS=    0.7357796799E-02
guidesymcheck> mean and sd:         0.4835946931        0.3575697407 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5922392700        1.5922392700       -3.2243532435
      20        1.7028760042        1.7028760042       -3.5038519979
guidesymcheck> suggest replacing atom       20 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48305 E=     -119.6710784552 steps=  108 RMS= 0.54246E-02                               t=     2922.2
guidesymcheck> suggest replacing atom       38 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48306 E=     -120.3298360147 steps=   57 RMS= 0.69849E-02                               t=     2922.2
guidesymcheck> mean and sd:         0.4586290113        0.3275541065 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.5194689617        1.8588287188       -3.5293048888
      18        1.5922392700        1.8926698503       -3.5860821461
guidesymcheck> suggest replacing atom       18 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48307 E=     -120.6594544453 steps=   66 RMS= 0.76184E-02                               t=     2922.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48308 E=     -119.3616018635 steps=   60 RMS= 0.50483E-02                               t=     2922.3
guidesymcheck> new minimum improves the energy from     -120.6439970     to     -120.6594544    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48309 E=    -120.718936178029     steps=   71 RMS= 0.74658E-02 Markov E=    -120.659454445277     t=     2922.3
guidesymopt> initial guidesym value for identity orientation=    -20.16860284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79568389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44410507     iterations=    13 aa     -2.14485       -0.628142         1.01348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30290563     iterations=     9 aa     -2.23749        0.199005         2.02032    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79568389     iterations=    10 aa     -1.03244       -0.500628         2.28644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31195284     iterations=     9 aa     0.606733         1.37185       -0.887950    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79568389     iterations=     8 aa      1.73535        -1.44131        0.109370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73706140     iterations=    20 aa      2.33755       -0.190942        -1.09695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35139787     iterations=     7 aa     -2.07008         1.31085        -1.67071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52702173     iterations=     8 aa    -0.272062        0.892219         1.52648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44410507     iterations=    12 aa      1.12746       -0.492245E-01    0.947467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39734259     iterations=     8 aa    -0.443966       -0.610353E-01     3.02490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44410507     iterations=     9 aa      1.04515       -0.321537        0.491670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59679413     iterations=     9 aa     0.123656        0.950083         1.34348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72658173     iterations=    13 aa    -0.421206        -2.37462        -1.18673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05665682     iterations=    18 aa      1.46339        -2.58453       -0.604468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48222854     iterations=     6 aa     -1.97288         1.27649        -1.00932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52496141     iterations=    11 aa     0.145338         2.47656       -0.728324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46698923     iterations=     7 aa    -0.708911         1.72654        -1.60695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52496141     iterations=    12 aa     0.941523        0.281559         2.13762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28968381     iterations=    10 aa     -1.38532        -1.63993        -1.43292    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79568389     iterations=    14 aa      2.20342       -0.685979        0.519927    
guidesymopt> BEST orientation guidesym value     -20.79568389     for aa      1.735353843        -1.441313977        0.1093702414     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7189362     RMS=    0.7465818192E-02
guidesymcheck> mean and sd:         0.4999609945        0.3094684548 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4734086306        0.2889184239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3685719071        1.9300189376       -3.6364231543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48310 E=    -120.910865750200     steps=   95 RMS= 0.76671E-02 Markov E=    -120.718936178029     t=     2922.4
guidesymopt> initial guidesym value for identity orientation=    -20.29797841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17318968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60194725     iterations=    16 aa     0.700063       -0.983801        0.701034E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94719071     iterations=    17 aa    -0.683199         2.26462         1.56292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55136641     iterations=     8 aa    -0.583546        -2.05716         1.88807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60999279     iterations=    13 aa      1.10268       -0.510126         1.54388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60999279     iterations=    13 aa    -0.604633         1.97049        0.333467E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94719071     iterations=    10 aa     0.202153        -1.45694         1.95002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43497840     iterations=     9 aa     -2.20540       -0.971892        -1.29291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60194725     iterations=    28 aa     0.700303       -0.983635        0.705271E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43497840     iterations=     8 aa    -0.911154        0.767494         1.55179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50815454     iterations=    12 aa     0.291453        -2.78686       -0.440342E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17318968     iterations=    22 aa     0.207345         1.01499        -1.82189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60999279     iterations=     8 aa      2.48785        0.873365        -1.57804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31484161     iterations=     9 aa     -2.63879        0.830313        0.956141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94719071     iterations=    13 aa      1.25434        -1.45996         2.77623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94719071     iterations=    20 aa     0.564169         1.98586        0.942391    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43497840     iterations=    15 aa     -1.33823        -1.72752       -0.787087    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17318968     iterations=    13 aa    -0.555593        0.691039       -0.199087    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17318968     iterations=    13 aa    -0.914570        0.190195         1.08351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53002760     iterations=    16 aa    -0.892290        -2.16597         1.01977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53002760     iterations=    23 aa     0.222251         1.20727         2.03527    
guidesymopt> BEST orientation guidesym value     -21.17318968     for aa    -0.5555933398        0.6910389018       -0.1990872900     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9108658     RMS=    0.7667110122E-02
guidesymcheck> mean and sd:         0.4397471694        0.3965010161 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.7147775094        1.7147775094       -3.2882969050
      38        2.3959944577        2.3959944577       -3.0820116502
guidesymcheck> suggest replacing atom       38 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48311 E=     -119.9577973392 steps=   67 RMS= 0.50532E-02                               t=     2922.5
guidesymcheck> suggest replacing atom       39 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48312 E=     -119.7376970023 steps=   94 RMS= 0.74087E-02                               t=     2922.5
guidesymcheck> mean and sd:         0.4570046463        0.4013507755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.4368388670        4.8328333248       -3.0664176396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48313 E=    -119.957363609040     steps=  136 RMS= 0.64543E-02 Markov E=    -120.910865750200     t=     2922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48314 E=    -120.910117843517     steps=   64 RMS= 0.52876E-02 Markov E=    -120.910865750200     t=     2922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48315 E=    -119.987929595031     steps=   93 RMS= 0.69615E-02 Markov E=    -120.910117843517     t=     2922.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48316 E=    -120.343341881484     steps=  198 RMS= 0.61747E-02 Markov E=    -120.910117843517     t=     2922.8
guidesymopt> initial guidesym value for identity orientation=    -20.14312905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86154457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39407914     iterations=    13 aa      1.44621       -0.799457       -0.675194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51155084     iterations=     8 aa      1.64040         1.79124         1.38383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58705707     iterations=    14 aa     -1.09351         1.77806         1.23808    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86154457     iterations=    14 aa      1.95902         2.25626         1.25347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82682558     iterations=     7 aa     -1.15098        0.310919        -1.74778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15050216     iterations=    10 aa     0.973924        -2.31412        0.244473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31408799     iterations=    12 aa     0.195181         1.06833       -0.456300    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86154457     iterations=    20 aa    -0.284671        0.767123       -0.705854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58705707     iterations=    14 aa      1.91813        0.696587        -1.11168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31408799     iterations=     8 aa      2.20402       -0.875634         1.27295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46056754     iterations=    10 aa     0.543578         1.16457         1.51498    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87429265     iterations=    16 aa     0.458378       -0.672771       -0.182757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46056754     iterations=     9 aa    -0.849353        -2.02048         1.10951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30294578     iterations=     8 aa     0.138304        0.329752        -1.95580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19148199     iterations=     9 aa     -1.52197         1.12696         1.93702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86154457     iterations=    14 aa      2.35327         1.47930         1.15903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82682558     iterations=    10 aa      1.47065         1.52300        0.112394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51155084     iterations=    11 aa    -0.718691        0.866350       -0.854169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35096515     iterations=    11 aa      2.13061         1.79201        0.126375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64141283     iterations=    13 aa     0.747925        -2.37180         1.15310    
guidesymopt> BEST orientation guidesym value     -20.87429265     for aa     0.4583781057       -0.6727707173       -0.1827565594     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3433419     RMS=    0.6174650943E-02
guidesymcheck> mean and sd:         0.4930123928        0.3689906333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6298298435        1.6298298435       -3.2685760375
guidesymcheck> mean and sd:         0.4692136549        0.3616153582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1810003895        2.8327363089       -3.4557551799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48317 E=    -120.189667755556     steps=   85 RMS= 0.43037E-02 Markov E=    -120.343341881484     t=     2922.9
guidesymopt> initial guidesym value for identity orientation=    -20.04574426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59821209    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74463791     iterations=     9 aa      1.61154         1.35666       -0.115641E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66045117     iterations=    19 aa     0.634221        0.659322        0.873385E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38674784     iterations=    11 aa     0.208598        -2.35839         2.34328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66045117     iterations=    12 aa      1.03215       -0.646228        -2.39574    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74463791     iterations=    19 aa      1.39865         1.58093        0.164252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24668910     iterations=     8 aa    -0.792022        -3.04023       -0.345312    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74463791     iterations=    18 aa     0.115006E-02    -1.16348         1.55205    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74463791     iterations=    10 aa      2.00689        0.731935       -0.428020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28193437     iterations=    14 aa     0.379703        0.101588         2.21077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50169875     iterations=    13 aa     0.280673         1.19533        -1.65335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96764673     iterations=    15 aa    -0.298848        0.477835         2.94734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06458403     iterations=    19 aa      2.05874        -1.97509        0.486725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20958221     iterations=    22 aa      2.86819       -0.959652        0.118250    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88206995     iterations=    12 aa     -2.32165        0.648431        0.592172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38674784     iterations=    16 aa      1.48871        0.617051        0.685871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38674784     iterations=    14 aa      1.18174        -1.21869        -1.16443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01621230     iterations=    11 aa     -1.56381         1.13888        -1.58054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66045117     iterations=    15 aa     0.544970        0.740115        0.331276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66045117     iterations=     9 aa    -0.788508         1.04155         2.63897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74463791     iterations=    11 aa    -0.490147         2.32984         1.18814    
guidesymopt> BEST orientation guidesym value     -20.88206995     for aa     -2.321648085        0.6484310319        0.5921720825     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1896678     RMS=    0.4303726010E-02
guidesymcheck> mean and sd:         0.4630550342        0.3553803298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8300402858        1.8300402858       -3.5870244546
guidesymcheck> mean and sd:         0.4806529758        0.3608605173 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48318 E=    -119.879767754994     steps=   77 RMS= 0.73878E-02 Markov E=    -120.189667755556     t=     2923.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48319 E=    -120.342660173543     steps=  104 RMS= 0.78087E-02 Markov E=    -120.189667755556     t=     2923.0
guidesymopt> initial guidesym value for identity orientation=    -20.13101619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67343545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51433982     iterations=     8 aa      1.24376         1.26446         1.28980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51433982     iterations=     9 aa     0.296942        -2.05748        -1.96544    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93810443     iterations=     9 aa     -2.18541        0.924341        0.474645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27141430     iterations=     7 aa     0.127155       -0.267556       -0.490326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27141430     iterations=    17 aa    -0.462587         2.84332       -0.214822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38964093     iterations=    16 aa    -0.280643       -0.218243        0.392703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09394667     iterations=     8 aa     -2.36009        -1.39579        0.219628    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93810443     iterations=    14 aa    -0.117372       -0.905310        -1.53919    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93810443     iterations=     9 aa     0.787693       -0.321660        0.926222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07635618     iterations=     6 aa     0.158374        -2.03425        0.240401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67343545     iterations=    19 aa    -0.681930        0.701276       -0.316535E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39208086     iterations=     6 aa      3.04593       -0.188527        0.161153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51433982     iterations=    15 aa     0.229130        -2.09421        -2.00473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62452927     iterations=    20 aa     0.461269        -2.20966        -1.13726    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93810443     iterations=    13 aa     0.111265       -0.853819        -1.05742    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93810443     iterations=     7 aa    -0.994942         2.11431       -0.252241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90749187     iterations=    16 aa      1.91674        0.932093       -0.317324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57556484     iterations=    15 aa     -1.24195       -0.327191        -1.37449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90749187     iterations=    11 aa      2.06015        0.634801       -0.496611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38044018     iterations=    11 aa    -0.202116         2.24776        -1.90823    
guidesymopt> BEST orientation guidesym value     -20.93810443     for aa    -0.9949419540         2.114314545       -0.2522413669     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3426602     RMS=    0.7808661084E-02
guidesymcheck> mean and sd:         0.4468646226        0.3216034375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4871729700        1.4871729700       -3.8150775864
guidesymcheck> mean and sd:         0.4759067267        0.3545276825 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48320 E=    -119.833993026406     steps=   67 RMS= 0.63044E-02 Markov E=    -120.342660173543     t=     2923.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48321 E=    -120.332620474172     steps=  120 RMS= 0.33592E-02 Markov E=    -120.342660173543     t=     2923.2
guidesymopt> initial guidesym value for identity orientation=    -20.18038164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67118807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11486970     iterations=    13 aa    -0.806657         1.65902       -0.688377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45672868     iterations=    12 aa     -1.88888       -0.598388        0.872420E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37257382     iterations=     9 aa      2.39473         1.00521       -0.494474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65546346     iterations=    11 aa      2.62268        -1.47058         1.60369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16302867     iterations=     6 aa     0.180547         1.08564       -0.563477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29921603     iterations=     8 aa     0.229771E-01     1.31002        -2.05858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53040149     iterations=    10 aa    -0.962859        0.246298         1.01373    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83992101     iterations=    15 aa     0.522791         2.23535        0.633894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10769157     iterations=     7 aa     -1.01639        -1.19362       -0.873840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16790642     iterations=    10 aa     -1.67293       -0.821374        0.788899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99874384     iterations=    11 aa    -0.370707E-01    -1.54458       -0.444237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18835484     iterations=    10 aa     -3.14061       -0.308451        0.705420E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53040149     iterations=    12 aa    -0.828337        0.482612        0.504509    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67118807     iterations=    10 aa     -2.35907        -1.00220         1.17903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67118807     iterations=     9 aa     -1.04859         1.98313       -0.310170    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83992101     iterations=    16 aa    -0.664049       -0.642552        0.291328E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99874384     iterations=    13 aa     -2.10608       -0.545611        -2.26980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10769157     iterations=     9 aa    -0.520192        -1.41875       -0.311713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13117453     iterations=     7 aa     0.368972         1.64136        -1.94860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17686870     iterations=    16 aa    -0.100635       -0.191740         1.46865    
guidesymopt> BEST orientation guidesym value     -20.83992101     for aa     0.5227907087         2.235354039        0.6338936508     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3326205     RMS=    0.3359202993E-02
guidesymcheck> mean and sd:         0.4330823652        0.2851685133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3008698035        1.3008698035       -3.7182414886
guidesymcheck> mean and sd:         0.4642666717        0.3268309590 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48322 E=    -120.138727675332     steps=  143 RMS= 0.78460E-02 Markov E=    -120.332620474172     t=     2923.3
guidesymopt> initial guidesym value for identity orientation=    -19.96624042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46684660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12236767     iterations=    12 aa     -1.08066        -1.46534       -0.659997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00437019     iterations=     7 aa     0.971730         1.86131        -2.12338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22224166     iterations=     7 aa     0.421824         1.97830         2.04616    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83365202     iterations=     7 aa     0.775566        0.672495       -0.150471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65534793     iterations=    14 aa     -2.65372        -1.17030        -1.40497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65534793     iterations=    20 aa      1.86715        -1.31088        0.483304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65534793     iterations=     9 aa      1.09406        0.729446        -2.69416    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83365202     iterations=    11 aa     -2.12162         1.53496        -1.45813    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83365202     iterations=     9 aa     0.651248        -2.28956         1.16300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36509925     iterations=     7 aa     -1.59248        -1.22198        0.326866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11018076     iterations=     7 aa     0.634904E-01    -2.40856        -1.97479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29291543     iterations=    12 aa    -0.142267        0.726040E-01   -0.605706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51986971     iterations=    12 aa     -2.47232       -0.745602         1.07809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51986971     iterations=    15 aa    -0.633858       -0.947600        -2.40299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22224166     iterations=     9 aa      1.51743       -0.309806       -0.279291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11018076     iterations=    13 aa    -0.449975         1.72281        -2.10456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51986971     iterations=    12 aa     0.980472         2.36636        -1.04955    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96706571     iterations=    10 aa     -1.50432        -2.17931        0.134892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21670031     iterations=    10 aa      1.63114        0.874186       -0.230051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16431287     iterations=    12 aa     -2.53405        -1.59676        0.307828    
guidesymopt> BEST orientation guidesym value     -20.83365202     for aa     0.6512481846        -2.289559013         1.162995697     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1387277     RMS=    0.7845988002E-02
guidesymcheck> mean and sd:         0.4394896492        0.3251224489 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.4292942247        1.4292942247       -3.1862108460
      23        1.4809354566        1.4809354566       -3.7240348224
guidesymcheck> suggest replacing atom       23 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48323 E=     -119.4140083583 steps=  132 RMS= 0.77582E-02                               t=     2923.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48324 E=     -119.3266022442 steps=   67 RMS= 0.79173E-02                               t=     2923.4
guidesymcheck> mean and sd:         0.4474855118        0.3242596475 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6933299992        1.7093613958       -3.2945357116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48325 E=    -119.751312342974     steps=  108 RMS= 0.68483E-02 Markov E=    -120.138727675332     t=     2923.5
guidesymopt> initial guidesym value for identity orientation=    -20.43347491    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83108796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44627003     iterations=     8 aa     0.890341         1.76605        -2.11478    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94884128     iterations=    13 aa    -0.720249         1.14764         2.40678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83108796     iterations=    17 aa    -0.909154         1.34167        -2.78039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83108796     iterations=    12 aa     -1.09178       -0.131781       -0.938002    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94884128     iterations=    19 aa     -2.31263        0.347452        -1.02799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64062045     iterations=    16 aa    -0.865992         1.81709       -0.190300    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94884128     iterations=    18 aa     0.222152         1.03650         1.06023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33960120     iterations=     7 aa     -1.75800         1.12640       -0.975542E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49594017     iterations=    11 aa    -0.504553         1.66574        0.603443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31251637     iterations=    14 aa    -0.912498        -2.74177         1.13199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64062045     iterations=    12 aa    -0.278623         2.03756       -0.578746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48436725     iterations=    10 aa     0.399372        0.470990       -0.418313    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94884128     iterations=    13 aa      1.02388        0.244612       -0.989336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49594017     iterations=    17 aa     -2.28953        0.367310         2.02846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91341099     iterations=    11 aa     0.609591E-01   -0.926005         1.40708    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94884128     iterations=    24 aa      1.14440       -0.673437        -2.33326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49594017     iterations=     8 aa     -2.01298        0.115378        -2.29887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56610527     iterations=     8 aa      2.00310         1.10442         1.07786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69181367     iterations=     9 aa      2.87456       -0.808637        0.371104E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94884128     iterations=    14 aa      1.13541       -0.146477        -1.63864    
guidesymopt> BEST orientation guidesym value     -20.94884128     for aa      1.135405609       -0.1464773539        -1.638640430     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7513123     RMS=    0.6848322529E-02
guidesymcheck> mean and sd:         0.4628362804        0.3491494956 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508465694        0.3246876376 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48326 E=    -118.493806342256     steps=   81 RMS= 0.57315E-02 Markov E=    -119.751312342974     t=     2923.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48327 E=    -119.377350702626     steps=   61 RMS= 0.67143E-02 Markov E=    -119.751312342974     t=     2923.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48328 E=    -120.130076409190     steps=  146 RMS= 0.74815E-02 Markov E=    -119.751312342974     t=     2923.7
guidesymopt> initial guidesym value for identity orientation=    -20.56514149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73612105    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75561132     iterations=    12 aa      2.42271        0.607973         1.01723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71309155     iterations=     6 aa     0.541397E-01     2.98666        0.371617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31717238     iterations=     8 aa     -1.24817        -1.17666        -1.50046    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76387703     iterations=     8 aa    -0.363657         1.03738        -1.32432    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76232843     iterations=    13 aa    -0.908786        -2.48532        -1.07311    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85839177     iterations=    10 aa    -0.177687E-01     2.04049       -0.674339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82730034     iterations=    11 aa     0.674031E-01     1.12390         1.20967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76387703     iterations=    11 aa      1.36838        -1.67643       -0.447074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48105674     iterations=    13 aa     -1.30158         1.77477         2.39396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45040565     iterations=     7 aa     0.161642         1.43267       -0.694127E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45508251     iterations=     8 aa    -0.763941         2.29160       -0.441721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83057331     iterations=     9 aa     0.799114        -2.00151       -0.926604E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28211173     iterations=    16 aa     -2.99791       -0.555115E-01   -0.312793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76387703     iterations=     7 aa      1.55102        -1.48291       -0.304468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63188307     iterations=    14 aa    -0.132423         3.21973        0.199991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57671871     iterations=     7 aa     -1.05833         1.12030       -0.277503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69386179     iterations=    15 aa     -1.45233       -0.716399        0.879237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84415873     iterations=    16 aa      2.42022       -0.257290E-01    -1.00043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85839177     iterations=     9 aa     -1.02323        -1.10613        -2.19059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48230313     iterations=    11 aa      1.52966       -0.772099        -2.27803    
guidesymopt> BEST orientation guidesym value     -20.85839177     for aa     -1.023234947        -1.106131796        -2.190594255     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1300764     RMS=    0.7481527989E-02
guidesymcheck> mean and sd:         0.5100820537        0.4562449577 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5202372739        0.4661207294 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.0512410099        3.1940102432       -3.3298387176
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48329 E=    -119.308220692062     steps=  106 RMS= 0.79371E-02 Markov E=    -120.130076409190     t=     2923.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48330 E=    -118.932993625607     steps=  112 RMS= 0.69747E-02 Markov E=    -120.130076409190     t=     2923.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48331 E=    -119.200296751731     steps=  141 RMS= 0.58055E-02 Markov E=    -120.130076409190     t=     2923.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48332 E=    -120.119092390072     steps=   58 RMS= 0.58695E-02 Markov E=    -120.130076409190     t=     2923.9
guidesymopt> initial guidesym value for identity orientation=    -20.59411636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74394709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71106149     iterations=    15 aa     0.809087        -1.63973        -1.51784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57453873     iterations=     7 aa     -1.19429        -1.84514        -2.11953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71106149     iterations=    11 aa    -0.225315         1.99582        -1.99940    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74394709     iterations=     7 aa     -1.37050         2.54918       -0.533987E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78507516     iterations=    13 aa    -0.401751         1.00873        -1.25207    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86783653     iterations=    11 aa     0.196985         2.23881        0.555448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50004359     iterations=    11 aa    -0.739849        0.144074       -0.358979    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93982344     iterations=    13 aa      1.23547         1.58189       -0.182909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76693935     iterations=    14 aa     0.952742       -0.874506E-02    -1.41176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83511908     iterations=    11 aa      1.88185        -1.18087        0.629030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51702038     iterations=    13 aa     0.286584       -0.621445        0.920978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57453873     iterations=     8 aa     -1.48432        -1.35540         2.04165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78507516     iterations=    12 aa    -0.512942E-01     1.19037        -1.84695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51702038     iterations=     8 aa    -0.675997       -0.388651        -1.92105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52076444     iterations=    12 aa     -1.52820        -1.81223        -1.97229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78507516     iterations=     9 aa      1.29143         2.44528         1.52461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65481854     iterations=     8 aa     -1.70984        -2.61910       -0.222811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57453873     iterations=     7 aa      1.56027         1.35329         1.94833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73382101     iterations=    11 aa    -0.787405         1.82528       -0.439042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46820532     iterations=     9 aa     -1.27167         1.56150        0.855657    
guidesymopt> BEST orientation guidesym value     -20.93982344     for aa      1.235468298         1.581893821       -0.1829089213     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1190924     RMS=    0.5869494751E-02
guidesymcheck> mean and sd:         0.5073334746        0.4879968750 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        2.3012918627        2.3012918627       -3.3332895158
      58        2.3459528751        2.3459528751       -3.5689015818
guidesymcheck> suggest replacing atom       58 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48333 E=     -119.0289454531 steps=   78 RMS= 0.72224E-02                               t=     2924.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48334 E=     -120.6845727717 steps=  107 RMS= 0.79174E-02                               t=     2924.1
guidesymcheck> mean and sd:         0.4640531276        0.4102606736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.2890476467        3.2845365792       -3.6094360933
guidesymcheck> new minimum improves the energy from     -120.1190924     to     -120.6845728    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48335 E=    -119.192700792070     steps=  132 RMS= 0.70426E-02 Markov E=    -120.684572771725     t=     2924.1
guidesymopt> initial guidesym value for identity orientation=    -20.50924256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11708360    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11708360     iterations=    15 aa     0.657930        0.766623        0.125702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32150046     iterations=     7 aa      1.34110        0.834084        -1.92133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84487447     iterations=     9 aa    -0.876752E-01     1.02273         1.09023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91591530     iterations=    12 aa    -0.235536       -0.136533E-01    0.136672E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46945007     iterations=    11 aa    -0.585022        0.396219        -1.18153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89482419     iterations=    25 aa      1.16507         1.14355         2.66706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91221635     iterations=     8 aa    -0.495689         1.11599         2.77250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40647683     iterations=     9 aa     -2.63363       -0.198288        0.612591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65170907     iterations=     7 aa     0.572165        -2.45196         1.64503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65170907     iterations=     8 aa     0.646032         1.06796         1.18558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91591530     iterations=    19 aa    -0.222612       -0.907997E-01    0.669325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68019884     iterations=     6 aa      1.15054        -1.37954        -1.31812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62543637     iterations=    13 aa      1.95362        0.586082         1.16590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62955733     iterations=    11 aa     0.352653       -0.733074E-01    0.511620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49649684     iterations=    10 aa     0.539788       -0.744649        -1.34497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83258254     iterations=     6 aa    -0.971397       -0.828439         2.10823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80744975     iterations=    10 aa     -2.01255        0.631202        0.964309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68019884     iterations=    20 aa     -1.51418       -0.198212        0.204659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68019884     iterations=    21 aa    -0.122823         2.32220         2.21540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43521369     iterations=     9 aa     -1.36426         1.42879        -2.17861    
guidesymopt> BEST orientation guidesym value     -21.11708360     for aa     -2.315845349        0.3533972244        -1.048391165     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6845728     RMS=    0.7042604901E-02
guidesymcheck> mean and sd:         0.4299764175        0.2781104945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4246043096        0.2727774285 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48336 E=    -119.704494691307     steps=   96 RMS= 0.66685E-02 Markov E=    -120.684572771725     t=     2924.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48337 E=    -120.330914173190     steps=   64 RMS= 0.60821E-02 Markov E=    -120.684572771725     t=     2924.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48338 E=    -119.356582497901     steps=   97 RMS= 0.66806E-02 Markov E=    -120.684572771725     t=     2924.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48339 E=    -120.760213947461     steps=   97 RMS= 0.64652E-02 Markov E=    -120.684572771725     t=     2924.4
guidesymopt> initial guidesym value for identity orientation=    -20.73759933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25393258    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00399352     iterations=     7 aa     0.234193        0.886768         1.58806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96958733     iterations=    11 aa     -2.08749        0.428561         1.17264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60740801     iterations=    15 aa     0.219225        -1.62858         1.75224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64109852     iterations=     9 aa     -2.16230        0.754866       -0.182507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96958733     iterations=    15 aa     0.804142         1.93974        -1.09018    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64109852     iterations=     9 aa     -2.28995       -0.145597        0.233426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01348616     iterations=    11 aa    -0.211850        -2.06256         2.12387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76884469     iterations=    19 aa      1.20948        0.792451        -2.87251    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27802787     iterations=    11 aa     -1.04309         2.15539         1.10628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96958733     iterations=    12 aa      1.05126       -0.703872        0.919182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80059958     iterations=     7 aa     -1.05562        0.710030       -0.535246E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67377684     iterations=    13 aa      1.19932       -0.102713       -0.695063    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27802787     iterations=    12 aa      1.60700         1.44978       -0.309730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77984866     iterations=    12 aa     0.308222         2.39610         1.95064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.25393258     iterations=    27 aa     0.945424        0.405292       -0.747133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00399352     iterations=    12 aa     0.787537       -0.642381        -2.14522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74208042     iterations=     8 aa      1.29828        -2.83870       -0.212379E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27802787     iterations=    10 aa      2.44756       -0.605725        -1.29436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01348616     iterations=     7 aa     -1.18677         1.19764        -1.25832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64508016     iterations=    11 aa      1.01837        0.877393         1.79431    
guidesymopt> BEST orientation guidesym value     -21.27802787     for aa      1.606997140         1.449782855       -0.3097300941     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7602139     RMS=    0.6465197991E-02
guidesymcheck> mean and sd:         0.4514842922        0.4820567500 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        2.1385907172        2.1385907172       -3.4331760916
      34        2.7040335064        2.7040335064       -3.5998268835
guidesymcheck> suggest replacing atom       34 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48340 E=     -120.2691642263 steps=   49 RMS= 0.65725E-02                               t=     2924.4
guidesymcheck> suggest replacing atom       38 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48341 E=     -119.7884509927 steps=   51 RMS= 0.68955E-02                               t=     2924.5
guidesymcheck> mean and sd:         0.4195787558        0.3736482924 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5962777441        2.6142305587       -3.4478729171
      34        1.6789761999        4.3830097063       -3.5639910660
guidesymcheck> suggest replacing atom       34 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48342 E=     -119.5821382205 steps=   53 RMS= 0.62828E-02                               t=     2924.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48343 E=     -119.8658576791 steps=   81 RMS= 0.79904E-02                               t=     2924.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48344 E=    -120.334119313689     steps=   98 RMS= 0.61774E-02 Markov E=    -120.760213947461     t=     2924.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48345 E=    -119.711880364492     steps=  112 RMS= 0.78016E-02 Markov E=    -120.760213947461     t=     2924.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48346 E=    -120.529350816634     steps=  102 RMS= 0.57004E-02 Markov E=    -120.760213947461     t=     2924.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48347 E=    -121.044720795669     steps=   81 RMS= 0.69366E-02 Markov E=    -120.760213947461     t=     2924.8
guidesymopt> initial guidesym value for identity orientation=    -20.53266995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90313972    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90313972     iterations=    15 aa     0.386148        0.997569        -2.03552    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90313972     iterations=    11 aa      2.15328       -0.843093        0.485771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76340989     iterations=     7 aa    -0.106409        0.240530        -2.11013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39967905     iterations=     7 aa    -0.152702         1.77033        0.710355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40393353     iterations=    11 aa     -1.05048         1.33172       -0.341675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61564345     iterations=     8 aa     0.123537        0.709983E-01    0.967284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75997518     iterations=    19 aa     -1.46266         1.30703        0.332386    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05989028     iterations=    12 aa     -1.14020        0.380137        -1.98684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62934193     iterations=    11 aa     -2.07049        -2.14958        0.531893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95861675     iterations=    16 aa    -0.696775        0.743138       -0.478212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57281290     iterations=     7 aa      1.41870        -1.68145        -1.03030    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05989028     iterations=     9 aa      2.20344        -1.33995        -1.34948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02434833     iterations=    20 aa    -0.178119        -1.00134        0.693234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90313972     iterations=    10 aa    -0.170162E-01    0.951673        -1.33112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90313972     iterations=    15 aa      1.85534        -1.31714        0.233203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90856878     iterations=    11 aa     -1.17765        0.811810         2.69115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47374701     iterations=     8 aa     0.697525        0.744536         1.70357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61564345     iterations=     8 aa      1.41072         2.87296       -0.193349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95861675     iterations=    10 aa      1.43793        -1.60103       -0.331698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75997518     iterations=    17 aa     -2.21456        -1.17511         1.69649    
guidesymopt> BEST orientation guidesym value     -21.05989028     for aa     -1.140199303        0.3801368174        -1.986836461     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0447208     RMS=    0.6936554350E-02
guidesymcheck> mean and sd:         0.4933665359        0.5543161691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        4.0584568684        4.0584568684       -3.7090596152
guidesymcheck> mean and sd:         0.4426266605        0.3797750772 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.8637135358        1.9280534047       -3.8931483518
      58        2.2060041501        3.0660746298       -3.8100096994
guidesymcheck> suggest replacing atom       58 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48348 E=     -120.4490187082 steps=   51 RMS= 0.65423E-02                               t=     2924.8
guidesymcheck> suggest replacing atom       38 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48349 E=     -119.7293526247 steps=   98 RMS= 0.50127E-02                               t=     2924.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48350 E=    -120.065330985800     steps=   66 RMS= 0.56726E-02 Markov E=    -121.044720795669     t=     2924.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48351 E=    -119.346184540880     steps=   82 RMS= 0.65960E-02 Markov E=    -121.044720795669     t=     2925.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48352 E=    -121.002617145058     steps=   63 RMS= 0.73842E-02 Markov E=    -121.044720795669     t=     2925.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.63205768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99310141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60071403     iterations=     7 aa    -0.777269        0.494459         1.42828    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96152562     iterations=     4 aa      2.47023       -0.867984E-01    0.804969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82537373     iterations=    10 aa    -0.233452         1.96437       -0.599581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96286675     iterations=     8 aa     0.604300E-01     1.14407        -1.85721    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94259847     iterations=    13 aa      1.23413         1.19932         1.16839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89889800     iterations=     6 aa     0.793644        0.396536       -0.773094E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53628422     iterations=    12 aa     0.301232         1.02641         2.52552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89889800     iterations=     6 aa     0.166042        -2.54340         1.09567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78010373     iterations=     8 aa      1.89633        0.296645        -2.02939    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27388853     iterations=    15 aa    -0.291370       -0.994867        0.927817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69626719     iterations=     6 aa     -2.78511        -1.13231        0.606462E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92031030     iterations=    14 aa     0.844159        0.540237       -0.905756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78010373     iterations=     9 aa    -0.838135        -1.47558       -0.656167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82537373     iterations=    15 aa    -0.701547         1.80847       -0.268606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43682265     iterations=    16 aa     0.623714         2.80216        0.957993    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27388853     iterations=    11 aa      1.77560         1.21766       -0.205772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92031030     iterations=    13 aa     -2.32855       -0.398009       -0.963476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65591687     iterations=     8 aa    -0.956078        -1.02858       -0.928916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86718032     iterations=    12 aa    -0.796109         1.49143         2.67081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68570444     iterations=     7 aa     0.333056         2.94568       -0.554682    
guidesymopt> BEST orientation guidesym value     -21.27388853     for aa    -0.2913698690       -0.9948667692        0.9278169015     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0026171     RMS=    0.7384151407E-02
guidesymcheck> mean and sd:         0.4299089802        0.3186946289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4411405794        0.3899716068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.4093243455        3.1802798656       -3.8231182706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48353 E=    -120.519006853078     steps=   71 RMS= 0.62361E-02 Markov E=    -121.002617145058     t=     2925.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48354 E=    -120.441823485924     steps=  148 RMS= 0.79703E-02 Markov E=    -121.002617145058     t=     2925.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48355 E=    -119.791995243586     steps=  101 RMS= 0.66552E-02 Markov E=    -121.002617145058     t=     2925.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48356 E=    -120.699038823988     steps=   73 RMS= 0.62939E-02 Markov E=    -121.002617145058     t=     2925.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48357 E=    -119.874691539740     steps=   98 RMS= 0.74449E-02 Markov E=    -121.002617145058     t=     2925.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48358 E=    -120.005080260395     steps=   55 RMS= 0.61467E-02 Markov E=    -121.002617145058     t=     2925.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48359 E=    -120.698841788484     steps=   78 RMS= 0.62856E-02 Markov E=    -121.002617145058     t=     2925.4
guidesymopt> initial guidesym value for identity orientation=    -20.74440841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12183044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83830703     iterations=     8 aa     0.462314        -2.39362        -1.09908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90393552     iterations=    34 aa      1.35441         1.80684        -1.48795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66089963     iterations=     7 aa     0.771861        0.125217E-01    0.125012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93641512     iterations=    14 aa     -1.39371       -0.155605        0.131110E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40716999     iterations=     9 aa     0.630101        -1.14689         2.32328    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88675518     iterations=    16 aa    -0.496017        0.246138        -2.24815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68711482     iterations=     6 aa    -0.980291         1.14936       -0.727565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83830703     iterations=     9 aa    -0.927562       -0.569044         1.61576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15987465     iterations=    13 aa      2.27983       -0.785080        0.573576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66988971     iterations=    20 aa    -0.619570       -0.807691        -1.20296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00991074     iterations=    14 aa     0.363978         1.20256         1.39371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90393552     iterations=    12 aa      1.53541        0.365945         2.11541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15987465     iterations=    11 aa      2.55459        0.711095         1.05174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06481621     iterations=     8 aa     0.292688        -2.08895        -2.07460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01936209     iterations=     8 aa     -2.09849       -0.870847       -0.762874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66988971     iterations=    10 aa    -0.314442         2.17228        0.161858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88675518     iterations=     9 aa     0.143940       -0.534891         2.24976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06481621     iterations=    13 aa    -0.879627        -1.60045         1.60537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02505379     iterations=    10 aa      1.18268       -0.379732        -2.03262    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68711482     iterations=     8 aa      1.70828       -0.322086E-01    0.594956    
guidesymopt> BEST orientation guidesym value     -21.40716999     for aa     0.6301010262        -1.146887430         2.323276829     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6988418     RMS=    0.6285594935E-02
guidesymcheck> mean and sd:         0.4119797938        0.3067214268 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4303892419        0.3831962731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3013324763        3.0112443744       -3.8158167679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48360 E=    -120.707062459468     steps=   96 RMS= 0.65725E-02 Markov E=    -120.698841788484     t=     2925.5
guidesymopt> initial guidesym value for identity orientation=    -20.48855494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77779650    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87027620     iterations=    11 aa     -1.31615        -1.72987       -0.132508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56532239     iterations=    11 aa     -1.72691         1.57381       -0.397086    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05035472     iterations=    10 aa     -2.22275         1.55079         1.48853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54004675     iterations=    12 aa     -1.65223       -0.336550        -2.29643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84406692     iterations=     7 aa     0.714356        0.509316        0.220607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56301274     iterations=    31 aa      1.96916       -0.361015         2.46956    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18146625     iterations=    14 aa    -0.402443         2.32443         1.07442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01853703     iterations=    17 aa      1.16889         1.25419         1.24953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05035472     iterations=    13 aa      1.60146         1.44037       -0.327892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84406692     iterations=     8 aa    -0.730712        -2.28122        0.771764    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66922561     iterations=    16 aa     -1.85655        -2.44729         1.07983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92904417     iterations=     8 aa     -1.91527        -1.02922       -0.400195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80721684     iterations=    11 aa     0.884855        0.775648        0.449417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84406692     iterations=    14 aa     -1.96349        -1.13172        0.227390E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64228423     iterations=    19 aa     -2.41141        0.756861        -2.28521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57093946     iterations=     8 aa    -0.158768E-01     1.77843         1.98977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73064268     iterations=    11 aa     0.478453       -0.877971       -0.975197E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33960498     iterations=    14 aa     0.444133E-01     1.79828         1.49367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48345799     iterations=     8 aa     -2.00104        -1.64487        -1.03468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01853703     iterations=     8 aa     -1.56900        0.179713       -0.193551    
guidesymopt> BEST orientation guidesym value     -21.18146625     for aa    -0.4024430957         2.324434147         1.074424883     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7070625     RMS=    0.6572477056E-02
guidesymcheck> mean and sd:         0.4431815208        0.3885105253 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5070035879        2.5070035879       -3.8005500943
guidesymcheck> mean and sd:         0.4418567005        0.3241459843 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48361 E=    -121.046528095625     steps=   73 RMS= 0.46165E-02 Markov E=    -120.707062459468     t=     2925.6
guidesymopt> initial guidesym value for identity orientation=    -20.55996740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84008039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17061395     iterations=    20 aa     0.669419        -1.14542         2.37473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57899302     iterations=    11 aa    -0.795693E-01    -1.97977        0.837411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93874713     iterations=    11 aa      2.90693       -0.405904       -0.180454E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50777143     iterations=    17 aa    -0.724317       -0.544217        -1.66568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79238585     iterations=     6 aa     0.754668       -0.677744        0.518498    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17061395     iterations=    10 aa     -1.01965         1.14781        -2.82683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89093280     iterations=    11 aa     0.529920        0.805719       -0.135945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58034312     iterations=     9 aa      1.74639        0.254128        0.826772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90251141     iterations=    12 aa     0.195383E-02    0.900028        -1.30158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67733111     iterations=     9 aa     -2.59643        0.604490E-01    0.647829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78258159     iterations=    12 aa     -2.24928       -0.394694         1.43210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78258159     iterations=    14 aa     0.958717       -0.749117        0.578787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85471378     iterations=     8 aa     -2.10390         1.41546        -1.04688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60350098     iterations=    10 aa      1.78583         1.12208        0.695838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05862337     iterations=    12 aa     0.300096         2.16001        0.476367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90251141     iterations=    11 aa      2.43735       -0.214140        0.769742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99024449     iterations=     7 aa     -1.04669         1.42435        -1.44492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70503629     iterations=    10 aa    -0.424370       -0.118017       -0.784320    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85471378     iterations=    11 aa     -1.95452        -1.15072        0.423300E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17061395     iterations=     9 aa     0.439608         2.18731        0.686864    
guidesymopt> BEST orientation guidesym value     -21.17061395     for aa     0.6694187239        -1.145415387         2.374732178     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0465281     RMS=    0.4616490414E-02
guidesymcheck> mean and sd:         0.4357794951        0.3143119480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4471177148        0.3829126307 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3624690574        3.1548880302       -3.8162930719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48362 E=    -118.841713428171     steps=   75 RMS= 0.72268E-02 Markov E=    -121.046528095625     t=     2925.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48363 E=    -120.270841900367     steps=  103 RMS= 0.62072E-02 Markov E=    -121.046528095625     t=     2925.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48364 E=    -121.004539312577     steps=   93 RMS= 0.56105E-02 Markov E=    -121.046528095625     t=     2925.8
guidesymopt> initial guidesym value for identity orientation=    -20.62981100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00121981    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83494810     iterations=     8 aa      1.01747        0.205652       -0.767186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78287632     iterations=    14 aa     -2.09968       -0.289710        -1.89435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64996407     iterations=     7 aa    -0.933193        -1.04085       -0.885640    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00121981     iterations=    11 aa     0.554364        -3.03000       -0.296034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56976651     iterations=     9 aa     0.104393         1.35775       -0.715842    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13030624     iterations=    11 aa      2.43518       -0.342760        -1.25390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86778029     iterations=     7 aa     0.318400        0.909919         1.34906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88768640     iterations=     9 aa     -1.11497        -1.87579       -0.381258E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70601704     iterations=     8 aa    -0.468679         2.49350       -0.468722    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13030624     iterations=    14 aa     0.680245        -1.03459         2.01485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56186258     iterations=    12 aa      1.54158        -2.26199        0.248529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90135772     iterations=    15 aa      1.10064         1.13535         2.68939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78287632     iterations=    11 aa      1.89152       -0.795759         1.78883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68822903     iterations=     8 aa    -0.290251         1.31481        -1.23775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91813940     iterations=    12 aa     -1.55019        0.194865       -0.203531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93632335     iterations=    13 aa      2.51525        0.156063        0.873449    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82510774     iterations=    14 aa     -2.01638        -1.89860         1.88339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82510774     iterations=    11 aa     0.211180        -1.22156       -0.699485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91813940     iterations=     9 aa     -1.28405         1.06195        -1.07997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78287632     iterations=     8 aa     0.150247         1.47589       -0.265104E-01
guidesymopt> BEST orientation guidesym value     -21.13030624     for aa     0.6802448774        -1.034587910         2.014848804     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0045393     RMS=    0.5610506787E-02
guidesymcheck> mean and sd:         0.4433169250        0.3979578417 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        1.6516641919        1.6516641919       -3.8225341093
      28        1.6966664606        1.6966664606       -3.6135930581
      34        1.9610138307        1.9610138307       -3.7004678259
guidesymcheck> suggest replacing atom       34 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48365 E=     -119.5486411008 steps=   94 RMS= 0.62739E-02                               t=     2925.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48366 E=     -118.9795369502 steps=   50 RMS= 0.77610E-02                               t=     2925.9
guidesymcheck> mean and sd:         0.4776438569        0.5513062215 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        3.8408109896        5.8018248203       -3.0225467296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48367 E=    -118.747167782924     steps=  104 RMS= 0.75296E-02 Markov E=    -121.004539312577     t=     2925.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48368 E=    -121.004274565221     steps=   62 RMS= 0.59971E-02 Markov E=    -121.004539312577     t=     2926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48369 E=    -120.496991041330     steps=  136 RMS= 0.60344E-02 Markov E=    -121.004274565221     t=     2926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48370 E=    -120.876136400850     steps=   90 RMS= 0.58608E-02 Markov E=    -121.004274565221     t=     2926.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48371 E=    -121.004190738000     steps=   83 RMS= 0.50966E-02 Markov E=    -121.004274565221     t=     2926.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48372 E=    -120.171813476012     steps=   75 RMS= 0.39968E-02 Markov E=    -121.004190738000     t=     2926.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48373 E=    -121.045132585860     steps=   67 RMS= 0.72489E-02 Markov E=    -121.004190738000     t=     2926.2
guidesymopt> initial guidesym value for identity orientation=    -20.54209297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14462125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47786036     iterations=     9 aa     0.450840       -0.531195         1.00008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67300673     iterations=    11 aa      1.89485        0.293747        -2.02649    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14462125     iterations=     9 aa      2.02074        0.812285       -0.452385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64211030     iterations=    16 aa     -2.35929        0.891455        0.378219    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89588985     iterations=    11 aa    -0.980887        -2.38026        -1.01877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00536653     iterations=     9 aa    -0.534032         1.91190        -1.92482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67300673     iterations=     8 aa    -0.819279         1.34296         1.01376    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14462125     iterations=    26 aa     0.112504         2.27035        0.843501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49375317     iterations=    12 aa     -1.42913       -0.983245        0.393208    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62579878     iterations=    20 aa     0.147073       -0.435493E-01   -0.891492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52089122     iterations=    12 aa     0.183787E-01   -0.222534        0.116783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71943220     iterations=     9 aa     0.167039       -0.535051         2.42452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62579878     iterations=    12 aa     -2.71803         1.30974       -0.128021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56932983     iterations=     9 aa      1.39997       -0.966508       -0.286713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67300673     iterations=    14 aa     0.928401         1.24415       -0.889934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39462879     iterations=     8 aa    -0.575182       -0.375735         1.21133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51730533     iterations=     8 aa    -0.947212        0.979640        0.712842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91083691     iterations=    14 aa    -0.476254        0.901103       -0.905806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89574575     iterations=     7 aa    -0.156826        0.169523        -1.48240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92898318     iterations=    14 aa    -0.687468         3.30199        -1.51987    
guidesymopt> BEST orientation guidesym value     -21.14462125     for aa      2.105936314        0.6251975174       -0.5578672420     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0451326     RMS=    0.7248875556E-02
guidesymcheck> mean and sd:         0.4501377986        0.3766922096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.2309088278        2.2309088278       -3.8106616800
guidesymcheck> mean and sd:         0.4470591452        0.3252994565 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48374 E=    -120.826665238928     steps=   86 RMS= 0.48900E-02 Markov E=    -121.045132585860     t=     2926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48375 E=    -120.455831462064     steps=   68 RMS= 0.56658E-02 Markov E=    -121.045132585860     t=     2926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48376 E=    -120.659529167045     steps=   56 RMS= 0.66802E-02 Markov E=    -121.045132585860     t=     2926.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48377 E=    -120.307708180543     steps=   71 RMS= 0.73064E-02 Markov E=    -121.045132585860     t=     2926.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48378 E=    -120.876057620103     steps=   77 RMS= 0.75223E-02 Markov E=    -121.045132585860     t=     2926.5
guidesymopt> initial guidesym value for identity orientation=    -20.45843303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87985225    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07524220     iterations=     6 aa     -1.17092        0.457838        -2.06739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84743102     iterations=    12 aa      2.35693       -0.416681        0.648844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07524220     iterations=    12 aa    -0.582822E-01    -1.10383         1.33406    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07524220     iterations=    15 aa    -0.933407       -0.443637       -0.616691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50161529     iterations=    15 aa    -0.248596        0.813151        0.172598    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56587739     iterations=     8 aa     -2.51890        -1.48648        0.455088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50161529     iterations=     8 aa     -1.86073        -1.71585       -0.981375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84204594     iterations=    10 aa     0.589974        -2.18582       -0.547406    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07524220     iterations=    12 aa    -0.875993       -0.530632       -0.432994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44917010     iterations=     9 aa     0.237121        -1.79527       -0.325883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67912068     iterations=    14 aa     -2.96778         1.37075        0.576869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66911206     iterations=    13 aa     -1.64403        0.851047         1.93230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50161529     iterations=     8 aa     -1.06830        0.168717         2.23779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82031053     iterations=     9 aa     0.484405        0.847153       -0.233913E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94801874     iterations=    18 aa     0.918142       -0.269038        -1.51063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94801874     iterations=    19 aa     -1.98739         1.72721        -1.14341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33956539     iterations=    12 aa      2.10292        -1.50462       -0.441678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33956539     iterations=     8 aa      2.31366        -1.07749       -0.302070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62711648     iterations=     7 aa    -0.354885        0.427923        0.295271E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07524220     iterations=     8 aa     -1.53571         2.12374         1.44015    
guidesymopt> BEST orientation guidesym value     -21.07524220     for aa     -1.170919970        0.4578378808        -2.067394483     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8760576     RMS=    0.7522287812E-02
guidesymcheck> mean and sd:         0.4640518382        0.3426168587 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4726926804        0.4192527399 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.6316656430        3.4342052539       -3.7992175826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48379 E=    -120.875574182125     steps=   99 RMS= 0.78434E-02 Markov E=    -120.876057620103     t=     2926.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48380 E=    -119.608975053544     steps=   78 RMS= 0.72250E-02 Markov E=    -120.875574182125     t=     2926.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48381 E=    -121.123298950666     steps=   87 RMS= 0.79585E-02 Markov E=    -120.875574182125     t=     2926.6
guidesymopt> initial guidesym value for identity orientation=    -20.50186788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62002481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46033216     iterations=     8 aa     -1.48074        -2.11632        0.898109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87137579     iterations=    24 aa     0.982328        0.200157       -0.842416    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87137579     iterations=    17 aa     0.986331        0.188859       -0.864012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59612820     iterations=     8 aa     0.379191       -0.646238E-01    0.931655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62002481     iterations=     6 aa     0.119945       -0.376313E-02   -0.570353E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68231281     iterations=     8 aa    -0.635591         1.41763        0.873544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72377792     iterations=    15 aa      1.52655         2.35557        0.207274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86392061     iterations=    15 aa     -2.18650        -1.88673        -1.43345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29402859     iterations=    13 aa     -1.83560       -0.736480E-01     1.64314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78740426     iterations=    21 aa    -0.183972        0.107911        -1.10921    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03373052     iterations=    10 aa      1.81860         1.12587       -0.239124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85485801     iterations=    12 aa     -1.21566        -1.12747         1.13075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77549964     iterations=    12 aa      1.71220         1.88509        -1.32450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78740426     iterations=     8 aa     0.797793E-02   -0.317205         3.12360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53019056     iterations=    19 aa      1.09600         1.35083        -2.43788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72377792     iterations=    14 aa    -0.385263        0.197774        -2.07396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29402859     iterations=     9 aa     -1.15696         1.07367        0.466963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59612820     iterations=     7 aa     -2.60824        0.968147        0.146558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87137579     iterations=    12 aa    -0.909287        -2.03221        0.552494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86392061     iterations=    22 aa     0.421013         1.07982        -2.14649    
guidesymopt> BEST orientation guidesym value     -21.03373052     for aa      1.818595135         1.125865768       -0.2391240007     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1232990     RMS=    0.7958524135E-02
guidesymcheck> mean and sd:         0.4678415027        0.3817833985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3624132816        2.3624132816       -3.8118925749
guidesymcheck> mean and sd:         0.4701545787        0.3307373210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48382 E=    -120.172173092537     steps=   82 RMS= 0.66985E-02 Markov E=    -121.123298950666     t=     2926.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48383 E=    -119.437753489178     steps=   97 RMS= 0.53194E-02 Markov E=    -121.123298950666     t=     2926.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48384 E=    -120.450199540888     steps=   85 RMS= 0.61199E-02 Markov E=    -121.123298950666     t=     2926.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48385 E=    -120.017660083750     steps=  101 RMS= 0.74122E-02 Markov E=    -121.123298950666     t=     2926.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48386 E=    -120.824247725452     steps=  170 RMS= 0.73177E-02 Markov E=    -121.123298950666     t=     2927.0
guidesymopt> initial guidesym value for identity orientation=    -20.38587551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51422789    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68081579     iterations=    20 aa     -1.19891        -2.38898        -1.37850    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06176018     iterations=    12 aa      2.17130        0.282935       -0.735537    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60627690     iterations=    14 aa     0.752553       -0.808528        0.233388E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11258457     iterations=     6 aa     -1.39004        0.834872        0.524603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74821455     iterations=    19 aa      1.11628       -0.710715        -2.46219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74821455     iterations=    15 aa     -2.15636       -0.596520       -0.604309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62754675     iterations=     9 aa      1.03431       -0.626185        0.732989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61639062     iterations=     8 aa    -0.106364         1.01555         2.28870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34131773     iterations=     8 aa      1.38280        0.126907       -0.741762E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45977589     iterations=     8 aa    -0.231626        -2.31236        -1.96424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66152992     iterations=     6 aa     0.692337E-01    -2.43045       -0.680984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61639062     iterations=     8 aa      1.36540        -2.58423         1.22607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59905380     iterations=    11 aa     -1.21376         1.19380         1.36039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74821455     iterations=     9 aa      1.12234       -0.257063        -1.87580    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06176018     iterations=    10 aa      2.19787        0.176288       -0.790627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68081579     iterations=    24 aa     0.473580        -2.26244       -0.824623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68081579     iterations=     8 aa    -0.927320       -0.963618         2.53474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62754675     iterations=    10 aa     -1.21497         1.54384        0.750687E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48113163     iterations=    14 aa    -0.987173       -0.697516E-01    0.611352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47440682     iterations=     6 aa     -1.28970       -0.341221         2.63221    
guidesymopt> BEST orientation guidesym value     -21.06176018     for aa      2.197874539        0.1762875965       -0.7906267170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8242477     RMS=    0.7317705442E-02
guidesymcheck> mean and sd:         0.4590973859        0.3826985409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.1481036197        2.1481036197       -3.8190387535
guidesymcheck> mean and sd:         0.4725304811        0.3593243627 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48387 E=    -120.826016749852     steps=   86 RMS= 0.46256E-02 Markov E=    -120.824247725452     t=     2927.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48388 E=    -119.183501351317     steps=  135 RMS= 0.68957E-02 Markov E=    -120.826016749852     t=     2927.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48389 E=    -120.824263143916     steps=   72 RMS= 0.75596E-02 Markov E=    -120.826016749852     t=     2927.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48390 E=    -120.054510640568     steps=   90 RMS= 0.71991E-02 Markov E=    -120.824263143916     t=     2927.2
guidesymopt> initial guidesym value for identity orientation=    -20.12993139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72912667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68789709     iterations=    19 aa    -0.204896E-01    0.932269        -1.24726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21841538     iterations=     7 aa     -1.74950        0.145645         2.71872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69733571     iterations=     9 aa     0.647677        -2.08638       -0.437643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60570064     iterations=    17 aa      2.40964        -1.67594         1.51984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41999363     iterations=    15 aa    -0.294232E-01   -0.458180        -2.14955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38849781     iterations=    13 aa      1.88137         1.75763        -1.68379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18434607     iterations=     9 aa     0.363079E-01    -1.59186         2.42046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38849781     iterations=    10 aa     0.833335       -0.809828        0.190898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48364550     iterations=    12 aa     0.767925       -0.164747        0.712380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31328104     iterations=    12 aa    -0.354978E-01    0.237300        -2.75804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36388885     iterations=     7 aa     0.839925E-01     1.39245       -0.163861    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82837128     iterations=     9 aa    -0.742026       -0.799318       -0.196051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34674232     iterations=     7 aa     0.789586       -0.559731         1.03248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53805225     iterations=     8 aa    -0.480673E-01    -2.38025       -0.978350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30686026     iterations=     8 aa     -1.10739        -1.48572         2.16215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12504351     iterations=     7 aa     0.472774        0.346558        -2.48359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32595435     iterations=    12 aa     -1.74737        0.640078       -0.605277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69733571     iterations=     8 aa      1.39600        -1.63752        0.287076E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30686026     iterations=    15 aa     -1.40749       -0.726142         1.50274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60570064     iterations=     8 aa    -0.243346         1.11029         1.81845    
guidesymopt> BEST orientation guidesym value     -20.82837128     for aa    -0.7420262120       -0.7993175690       -0.1960511887     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0545106     RMS=    0.7199103958E-02
guidesymcheck> mean and sd:         0.4777379029        0.4504623490 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.9793708362        1.9793708362       -3.7408905113
      28        2.5032756183        2.5032756183       -3.7790951561
guidesymcheck> suggest replacing atom       28 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48391 E=     -118.5853422919 steps=  138 RMS= 0.51328E-02                               t=     2927.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48392 E=     -119.0350814770 steps=   84 RMS= 0.76212E-02                               t=     2927.4
guidesymcheck> mean and sd:         0.4713945127        0.4597104146 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.1897463201        3.1947456328       -3.2178746458
      34        2.5032756183        4.4826464546       -3.0184233714
guidesymcheck> suggest replacing atom       34 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48393 E=     -118.3421343216 steps=   84 RMS= 0.72719E-02                               t=     2927.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48394 E=     -120.2552464327 steps=   95 RMS= 0.77182E-02                               t=     2927.5
guidesymcheck> new minimum improves the energy from     -120.0545106     to     -120.2552464    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48395 E=    -120.330244570570     steps=   73 RMS= 0.73867E-02 Markov E=    -120.255246432688     t=     2927.5
guidesymopt> initial guidesym value for identity orientation=    -20.11445249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91360205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77239083     iterations=    17 aa     0.139442         2.30511       -0.720577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01284728     iterations=     8 aa      1.41767       -0.228704        0.533337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42105193     iterations=     9 aa      1.21893        0.603901       -0.995889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27448399     iterations=     8 aa     0.194894        0.526014E-01     3.00445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27448399     iterations=     7 aa     -2.23332        -2.28657        0.191233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70453359     iterations=    18 aa     -1.59422        -1.53744       -0.368588E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20243328     iterations=     8 aa    -0.589677       -0.210129        -1.30540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70453359     iterations=    21 aa     0.165337        0.967607         1.11047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42105193     iterations=     8 aa      1.49873        0.736474E-01    -1.66897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43371514     iterations=    21 aa     -2.21634       -0.725994       -0.256716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77239083     iterations=    14 aa     -2.15378        0.787415        0.664999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29738090     iterations=    25 aa     0.796819         1.37471         1.27566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18064675     iterations=    15 aa      1.61267        -1.06309         1.19172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25227643     iterations=     9 aa      1.17566        -1.42215       -0.592596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35861831     iterations=    10 aa     -1.15404       -0.203044       -0.682409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29511064     iterations=     6 aa     -1.55348       -0.888544        0.150074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77239083     iterations=    13 aa    -0.684157         2.11979       -0.326407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25767390     iterations=     7 aa      2.17258        -1.03623        0.889422    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91360205     iterations=    11 aa     -1.19115        0.104418        -1.66930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70453359     iterations=    17 aa     -2.38608        0.730273        -1.11023    
guidesymopt> BEST orientation guidesym value     -20.91360205     for aa      2.300587947       -0.8030339391        -1.294299861     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3302446     RMS=    0.7386700787E-02
guidesymcheck> mean and sd:         0.4409539184        0.3533149917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6576517269        1.6576517269       -3.6755089422
guidesymcheck> mean and sd:         0.4143886769        0.3308043765 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.4294496624        1.9034404631       -2.7507242982
      28        1.7763998756        1.8288281309       -3.7685301498
guidesymcheck> suggest replacing atom       28 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48396 E=     -119.7462146470 steps=  113 RMS= 0.72239E-02                               t=     2927.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48397 E=     -119.9258099384 steps=  108 RMS= 0.59525E-02                               t=     2927.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48398 E=    -120.135931616221     steps=   66 RMS= 0.77241E-02 Markov E=    -120.330244570570     t=     2927.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48399 E=    -120.131280802243     steps=   71 RMS= 0.74385E-02 Markov E=    -120.330244570570     t=     2927.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48400 E=    -119.971813173648     steps=  126 RMS= 0.70936E-02 Markov E=    -120.330244570570     t=     2927.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48401 E=    -119.671954721799     steps=   74 RMS= 0.62119E-02 Markov E=    -120.330244570570     t=     2927.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48402 E=    -119.790450851313     steps=   72 RMS= 0.54030E-02 Markov E=    -120.330244570570     t=     2927.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48403 E=    -118.241559230603     steps=   98 RMS= 0.68835E-02 Markov E=    -120.330244570570     t=     2928.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48404 E=    -119.912154206734     steps=   79 RMS= 0.55673E-02 Markov E=    -120.330244570570     t=     2928.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48405 E=    -120.328674348014     steps=   59 RMS= 0.74238E-02 Markov E=    -120.330244570570     t=     2928.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48406 E=    -119.994707364024     steps=   99 RMS= 0.64692E-02 Markov E=    -120.328674348014     t=     2928.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48407 E=    -119.953031181469     steps=  128 RMS= 0.68474E-02 Markov E=    -120.328674348014     t=     2928.2
guidesymopt> initial guidesym value for identity orientation=    -20.14020689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07352162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33265340     iterations=     7 aa     -1.19772        0.732372        -1.66166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51402709     iterations=    12 aa      1.65755        -1.65265        0.434998    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07352162     iterations=    11 aa     0.837373        -2.05638       -0.437535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58888336     iterations=    18 aa      1.15237         1.24094         3.02367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58888336     iterations=    12 aa    -0.982003       -0.994260        -2.50833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29597728     iterations=     9 aa      1.64419       -0.391387       -0.652643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11818382     iterations=    11 aa     -2.41211        0.532990E-01    -2.23776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19465175     iterations=    12 aa     0.299843        0.140107         1.54364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29597728     iterations=    14 aa      1.47995        0.765402        0.426305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23805882     iterations=    12 aa     -1.65507       -0.921745       -0.878003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26515299     iterations=    13 aa      1.47871       -0.579938        -1.09884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71451995     iterations=    11 aa     -1.30346        -1.96437        0.343234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42099951     iterations=    10 aa     -1.77393        -1.99201       -0.765298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51402709     iterations=     8 aa     -1.08284       -0.241478E-01     2.28657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20756721     iterations=     7 aa    -0.522520       -0.428321         2.69473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76475671     iterations=    14 aa      2.28695       -0.750651        -1.30944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43816719     iterations=    10 aa     0.493392       -0.538543        0.177713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36509353     iterations=    10 aa    -0.472049        -1.46970        -2.77414    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07352162     iterations=     9 aa     0.700844        -2.12058       -0.511264    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24960749     iterations=     7 aa      1.43674       -0.181208       -0.976443    
guidesymopt> BEST orientation guidesym value     -21.07352162     for aa     0.7008440119        -2.120580623       -0.5112638012     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9530312     RMS=    0.6847433280E-02
guidesymcheck> mean and sd:         0.4133258681        0.3159222807 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3985711037        0.2945165434 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48408 E=    -120.753222014698     steps=  153 RMS= 0.77992E-02 Markov E=    -119.953031181469     t=     2928.3
guidesymopt> initial guidesym value for identity orientation=    -19.80195639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49516453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24821300     iterations=    12 aa      2.29216        0.338375       -0.492232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88906427     iterations=     8 aa     -1.12268        -1.57130        -1.17499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99090127     iterations=    11 aa    -0.217378        0.399884       -0.576289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13770851     iterations=    19 aa    -0.731904        -1.98061         2.10102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01608936     iterations=     7 aa     -1.35908        -1.02201        0.184337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22355049     iterations=    15 aa     -1.31880         2.41464        0.798421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13770851     iterations=     8 aa     -1.36650        -1.11865         1.41245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11729096     iterations=    15 aa      2.88034        -1.59650        0.655397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32273992     iterations=    14 aa     -2.15629        0.278852         1.23917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07815463     iterations=    11 aa     0.883046        -1.75459         1.11783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22339771     iterations=    24 aa    -0.568995         2.40868         1.45329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32273992     iterations=     9 aa     0.110304        -1.22183       -0.647875    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73960791     iterations=    14 aa     0.535686         1.01185        -2.22895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32401799     iterations=    10 aa      2.65554         1.19105        -1.30202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01608936     iterations=    16 aa      1.50659       -0.364821E-01   -0.887657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99090127     iterations=     9 aa    -0.333311E-01    0.488599        -1.41973    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73960791     iterations=    13 aa    -0.896361        0.282325        0.996398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59932855     iterations=    11 aa      2.28664        0.772090        0.942771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32401799     iterations=     9 aa     0.780783       -0.428827         1.10550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07815463     iterations=     8 aa      2.27382       -0.888188         1.91887    
guidesymopt> BEST orientation guidesym value     -20.73960791     for aa     0.5356856528         1.011852216        -2.228950313     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7532220     RMS=    0.7799173722E-02
guidesymcheck> mean and sd:         0.4540071708        0.3751061676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6656919666        1.6656919666       -3.6865985695
guidesymcheck> mean and sd:         0.4706553933        0.4182077941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.5026694247        4.1683613913       -3.6865985695
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48409 E=    -120.436080822816     steps=  184 RMS= 0.75219E-02 Markov E=    -120.753222014698     t=     2928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48410 E=    -119.165697006228     steps=   72 RMS= 0.79344E-02 Markov E=    -120.753222014698     t=     2928.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48411 E=    -119.792273360437     steps=  105 RMS= 0.72938E-02 Markov E=    -120.753222014698     t=     2928.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48412 E=    -120.220555978884     steps=  157 RMS= 0.76705E-02 Markov E=    -120.753222014698     t=     2928.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48413 E=    -120.148866818217     steps=  126 RMS= 0.53941E-02 Markov E=    -120.753222014698     t=     2928.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48414 E=    -120.975136004285     steps=   81 RMS= 0.79366E-02 Markov E=    -120.753222014698     t=     2928.7
guidesymopt> initial guidesym value for identity orientation=    -19.92446494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96739730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42772332     iterations=    13 aa    -0.500307       -0.669301        0.596555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27950082     iterations=    10 aa    -0.470547        -1.09660        0.981057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91226032     iterations=    12 aa      1.47383        0.947685        -2.00118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90913964     iterations=    14 aa     -1.32546        -2.53192        0.802436E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76990845     iterations=    10 aa     -1.03428       -0.808894         2.68778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27950082     iterations=     9 aa      1.66139         1.11888       -0.239211E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76990845     iterations=    18 aa    -0.263905        0.899255       -0.857810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11159988     iterations=     8 aa      2.68561       -0.718764       -0.942342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02573574     iterations=    11 aa      2.11197         2.08378       -0.718222E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83301509     iterations=     7 aa    -0.331586        -1.75457         1.11144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85576227     iterations=    23 aa     0.608334        -1.16641        -2.11619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76990845     iterations=    16 aa     -1.04135       -0.141643         1.76687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42772332     iterations=     8 aa      1.39121         1.88360        0.323428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05355599     iterations=     9 aa     0.453469         2.52463        -1.51665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00615770     iterations=     8 aa    -0.269519       -0.198886       -0.588766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11428840     iterations=    12 aa     -1.26857        -1.33164         1.57347    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76990845     iterations=     7 aa      1.11620        -1.95017       -0.246649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39968324     iterations=    13 aa     -2.31103        0.757053        -1.06843    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76990845     iterations=    11 aa     0.442782E-01     1.00065        -1.46374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39968324     iterations=    15 aa     -1.29355         2.73270        -1.50715    
guidesymopt> BEST orientation guidesym value     -20.76990845     for aa    -0.2639050546        0.8992554668       -0.8578097335     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9751360     RMS=    0.7936596679E-02
guidesymcheck> mean and sd:         0.4172367823        0.3228651052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5685325586        1.5685325586       -3.6988061892
guidesymcheck> mean and sd:         0.4530180234        0.3884674986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2701717888        3.8387043473       -3.6988061892
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48415 E=    -119.312111846305     steps=  134 RMS= 0.71415E-02 Markov E=    -120.975136004285     t=     2928.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48416 E=    -120.991272859857     steps=   80 RMS= 0.75419E-02 Markov E=    -120.975136004285     t=     2928.9
guidesymopt> initial guidesym value for identity orientation=    -20.02529278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80026678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95792423     iterations=    13 aa      1.67598       -0.874937         1.62396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55758513     iterations=    27 aa     0.569856E-01    -1.00718         1.84395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52047526     iterations=    10 aa      2.05602        0.665051       -0.639044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50525553     iterations=    14 aa     0.957062       -0.142101         1.40817    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80026678     iterations=    26 aa    -0.570128        0.700942       -0.629441E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08281955     iterations=    13 aa    -0.451416       -0.313110E-01    -1.62768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07174588     iterations=    10 aa     -1.30914        -1.25285         1.49037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55758513     iterations=    10 aa    -0.291244         2.51535         1.00722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50525553     iterations=    15 aa     -2.22024        -1.78717         1.34596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91693263     iterations=     8 aa    -0.593859       -0.324751        -2.15683    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80026678     iterations=    12 aa     -2.24689        -1.77675        -1.38809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52047526     iterations=    14 aa     0.984934E-01     2.19835        0.794943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50525553     iterations=     9 aa    -0.642433       -0.950269        -2.31245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16209615     iterations=    10 aa    -0.128013        -2.31542        -1.50937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55758513     iterations=     9 aa     0.906799         2.16424        0.552230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99111380     iterations=    16 aa     0.124900E-01    -1.87016        0.486193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50525553     iterations=    14 aa     -1.39352         1.77816       -0.914433E-03
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50525553     iterations=     9 aa    -0.731825       -0.931551        -2.43686    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80026678     iterations=    10 aa     -1.06722       -0.679800         2.57914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80218328     iterations=     7 aa    -0.308374        -2.85462       -0.814031    
guidesymopt> BEST orientation guidesym value     -20.80026678     for aa    -0.5701280375        0.7009416436       -0.6294410969E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9912729     RMS=    0.7541910343E-02
guidesymcheck> mean and sd:         0.4254780119        0.3514107704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9584377829        1.9584377829       -3.6856774676
guidesymcheck> mean and sd:         0.4413548444        0.3724235442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1494317258        4.1078695087       -3.6856774676
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48417 E=    -120.025910527615     steps=   84 RMS= 0.74839E-02 Markov E=    -120.991272859857     t=     2929.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48418 E=    -119.507973445720     steps=  135 RMS= 0.78848E-02 Markov E=    -120.991272859857     t=     2929.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48419 E=    -120.948098279236     steps=   81 RMS= 0.70792E-02 Markov E=    -120.991272859857     t=     2929.1
guidesymopt> initial guidesym value for identity orientation=    -20.01660447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02576513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51216851     iterations=    12 aa     0.756094E-03     1.05875         1.56468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51216851     iterations=    25 aa     -1.43387        0.924556         3.21630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02320894     iterations=     7 aa    -0.571966E-02    0.516612         1.95692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08399178     iterations=     7 aa      1.24453         1.21194         1.50082    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57901580     iterations=    12 aa     0.972020       -0.167297         1.37980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79375873     iterations=     7 aa      1.21170        -1.18235         1.78611    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62466003     iterations=    10 aa    -0.199335       -0.984982         1.36141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51216851     iterations=    16 aa     -2.33948        0.621644        -1.02244    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73856240     iterations=     9 aa     0.960882E-01    -2.32443       -0.758194    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73856240     iterations=    14 aa     -1.07907        -2.30314        -1.18222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62466003     iterations=    14 aa      1.97542         1.02479       -0.170556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28860807     iterations=    17 aa     0.738669        -1.95427        -1.06112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02048015     iterations=    10 aa      1.40616         2.36386        0.899609E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48478637     iterations=     7 aa    -0.232217         1.04565        -1.58294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83360810     iterations=    10 aa    -0.119967       -0.913307       -0.367790E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62466003     iterations=    15 aa      2.25462        0.309070       -0.538942    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51216851     iterations=    19 aa      2.66471        -1.56286         1.49293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57901580     iterations=     9 aa     0.235169       -0.895147       -0.740809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48478637     iterations=    11 aa     0.482347        -2.31956       -0.938392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95341452     iterations=     7 aa    -0.836326        -2.19132         1.30527    
guidesymopt> BEST orientation guidesym value     -20.73856240     for aa     -1.079067128        -2.303138354        -1.182221050     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9480983     RMS=    0.7079175053E-02
guidesymcheck> mean and sd:         0.4675573540        0.3933094621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5001933218        2.5001933218       -3.6925126878
guidesymcheck> mean and sd:         0.4422987664        0.3161276857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5036760321        4.0038693539       -3.6925126878
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48420 E=    -120.352041074969     steps=   68 RMS= 0.56094E-02 Markov E=    -120.948098279236     t=     2929.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48421 E=    -119.973678164027     steps=   96 RMS= 0.74164E-02 Markov E=    -120.948098279236     t=     2929.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48422 E=    -120.311477152603     steps=   70 RMS= 0.67769E-02 Markov E=    -120.948098279236     t=     2929.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48423 E=    -120.947648051054     steps=   82 RMS= 0.78466E-02 Markov E=    -120.948098279236     t=     2929.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48424 E=    -120.778669604450     steps=   68 RMS= 0.66335E-02 Markov E=    -120.947648051054     t=     2929.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48425 E=    -120.604912448141     steps=   81 RMS= 0.72301E-02 Markov E=    -120.947648051054     t=     2929.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48426 E=    -120.601742079402     steps=   77 RMS= 0.73373E-02 Markov E=    -120.947648051054     t=     2929.4
guidesymopt> initial guidesym value for identity orientation=    -19.92457828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93150076    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19075373     iterations=    12 aa     0.337509       -0.794828         1.94559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13858340     iterations=    17 aa     -1.52291        0.765998       -0.638886    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39430929     iterations=    16 aa    -0.721283E-01     2.29797       -0.710529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16724113     iterations=     8 aa      1.92693        0.891715         1.06846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12065990     iterations=    10 aa     -1.40410       -0.589768        0.673522    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39430929     iterations=    12 aa     -2.19128        -1.71811         1.41402    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39430929     iterations=    11 aa    -0.560319         2.17291       -0.478369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13858340     iterations=    10 aa    -0.516398         2.00737        -1.80643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95692030     iterations=    12 aa     -1.07296        -1.07803        0.277799    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73833198     iterations=    15 aa    -0.459954        0.756951       -0.451162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00157871     iterations=    11 aa     -1.46342        0.583687         1.51232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89530296     iterations=    14 aa     0.405729        -1.14281        -1.56225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73833198     iterations=    22 aa    -0.958541        0.369902E-01     1.38543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41633953     iterations=    19 aa      1.08100       -0.603220        -2.28338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63876903     iterations=    20 aa    -0.791105       -0.531475       -0.816329E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57856394     iterations=    10 aa     0.657641        -1.18250         2.16362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39430929     iterations=    11 aa    -0.296090         2.25205       -0.607705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95692030     iterations=     8 aa    -0.917853        -1.23139        0.504929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06425407     iterations=     8 aa     -1.31088         1.44187        0.372597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63876903     iterations=    25 aa     -1.04215        0.450966        -1.90241    
guidesymopt> BEST orientation guidesym value     -20.73833198     for aa    -0.4599540902        0.7569514268       -0.4511619503     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6017421     RMS=    0.7337288345E-02
guidesymcheck> mean and sd:         0.4675219461        0.3474564734 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4830198965        0.4135167891 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.6107928510        3.9746421559       -3.6534573524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48427 E=    -119.334188823129     steps=   70 RMS= 0.52444E-02 Markov E=    -120.601742079402     t=     2929.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48428 E=    -120.350272750389     steps=  138 RMS= 0.75815E-02 Markov E=    -120.601742079402     t=     2929.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48429 E=    -120.103721423868     steps=   76 RMS= 0.77069E-02 Markov E=    -120.601742079402     t=     2929.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48430 E=    -120.313473468867     steps=  101 RMS= 0.65412E-02 Markov E=    -120.601742079402     t=     2929.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48431 E=    -120.170398809323     steps=   81 RMS= 0.55262E-02 Markov E=    -120.601742079402     t=     2929.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48432 E=    -120.599322720190     steps=   83 RMS= 0.66302E-02 Markov E=    -120.601742079402     t=     2929.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48433 E=    -120.357820651792     steps=  131 RMS= 0.75002E-02 Markov E=    -120.599322720190     t=     2929.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48434 E=    -120.250109586762     steps=   87 RMS= 0.78822E-02 Markov E=    -120.599322720190     t=     2929.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48435 E=    -119.851632952044     steps=   81 RMS= 0.74156E-02 Markov E=    -120.599322720190     t=     2930.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48436 E=    -120.425262683983     steps=   99 RMS= 0.79555E-02 Markov E=    -120.599322720190     t=     2930.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48437 E=    -120.731075469235     steps=  117 RMS= 0.69711E-02 Markov E=    -120.599322720190     t=     2930.1
guidesymopt> initial guidesym value for identity orientation=    -19.96775357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56007372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87169187     iterations=     7 aa     -1.02984        -2.10511         1.24977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82908141     iterations=    10 aa    -0.453884         1.87955        0.101328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93870110     iterations=    11 aa     -2.71094        -1.24495       -0.354127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34303926     iterations=     9 aa      1.99130       -0.821795        -1.00404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48191640     iterations=     8 aa     0.849783        0.372382       -0.487095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98823280     iterations=     9 aa    -0.801120E-01    0.681229E-01     2.14541    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62529529     iterations=    11 aa      1.63627        -1.51146        0.456646E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42746679     iterations=     8 aa     -2.38956        0.464779        0.833117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48191640     iterations=    14 aa     0.770224        0.501656       -0.182217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42746679     iterations=    27 aa    -0.759830E-01   -0.916446        -1.16683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53891759     iterations=    14 aa     0.812150        -1.15035         2.79650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91302864     iterations=    10 aa      1.09121         1.57336         1.44562    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62529529     iterations=    15 aa    -0.790367        0.476889        0.454273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82908141     iterations=     9 aa     0.708345         1.86642       -0.689945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76782778     iterations=    14 aa      2.26472       -0.768602        -2.09930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42746679     iterations=    16 aa      1.13848         2.23643       -0.981540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07259669     iterations=     7 aa      2.19390         2.14326        0.385884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96511326     iterations=    12 aa      1.82576        -1.35653         1.64486    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62529529     iterations=    12 aa     -1.04187       -0.159375         1.72905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42746679     iterations=    25 aa      1.82063         1.94318        -1.18118    
guidesymopt> BEST orientation guidesym value     -20.62529529     for aa     -1.041870732       -0.1593747284         1.729051216     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7310755     RMS=    0.6971097496E-02
guidesymcheck> mean and sd:         0.4497612492        0.3301346946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5431645635        1.5431645635       -3.4962860828
guidesymcheck> mean and sd:         0.4794450493        0.4170800919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2846970011        3.4670448114       -3.6634430471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48438 E=    -119.164322284291     steps=   71 RMS= 0.67836E-02 Markov E=    -120.731075469235     t=     2930.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48439 E=    -120.399606826035     steps=  148 RMS= 0.62581E-02 Markov E=    -120.731075469235     t=     2930.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48440 E=    -120.054416678529     steps=   78 RMS= 0.63207E-02 Markov E=    -120.731075469235     t=     2930.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48441 E=    -120.555895831191     steps=   74 RMS= 0.76385E-02 Markov E=    -120.731075469235     t=     2930.3
guidesymopt> initial guidesym value for identity orientation=    -19.88404397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32237866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17071132     iterations=    27 aa      2.04100        -1.67582        -1.13782    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50536440     iterations=     9 aa      2.09319         1.17603         1.06292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06684437     iterations=     9 aa    -0.350441        0.399813E-01     1.10174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90531220     iterations=    14 aa      2.68665         1.73941       -0.934144E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24365515     iterations=    19 aa     0.182036         2.31709       -0.881711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83570264     iterations=    12 aa     0.436762        0.160734         2.19516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09608191     iterations=    21 aa     -2.96224        0.963820         1.15502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86610307     iterations=    21 aa     0.251117        0.829727        -2.71235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76621190     iterations=     8 aa     -1.10672         2.84822       -0.755168    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50536440     iterations=    10 aa     -1.01256       -0.434236         1.61549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06684437     iterations=    14 aa    -0.280100        0.184424        0.173610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93717379     iterations=     7 aa     -1.84242         1.60775         1.03520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30591465     iterations=    12 aa     -1.05913        -1.89564        0.215273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32237866     iterations=    12 aa     0.998128       -0.475037        0.303342    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62359600     iterations=    11 aa    -0.464651        0.791748       -0.427544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50536440     iterations=    14 aa      1.85535        -1.12593       -0.734823E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07172130     iterations=     8 aa     0.835208        0.331305         2.49231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90531220     iterations=    18 aa     0.604301        -3.11264        0.123369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01481935     iterations=    10 aa     0.238986E-01     2.56172       -0.964047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30591465     iterations=    16 aa     -2.12537       -0.691670       -0.631072    
guidesymopt> BEST orientation guidesym value     -20.62359600     for aa    -0.4646506417        0.7917480243       -0.4275441953     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5558958     RMS=    0.7638493496E-02
guidesymcheck> mean and sd:         0.4387852967        0.3308507510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6128045834        1.6128045834       -3.6668768970
guidesymcheck> mean and sd:         0.4798925947        0.4417762278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.5154278262        4.1282324096       -3.6668768970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48442 E=    -120.814459033147     steps=  135 RMS= 0.50399E-02 Markov E=    -120.555895831191     t=     2930.5
guidesymopt> initial guidesym value for identity orientation=    -19.84516114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58295990    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58295990     iterations=    12 aa     -2.71673         1.19105         1.72412    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69909509     iterations=    15 aa    -0.783691        0.500599        0.374689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82242459     iterations=     8 aa    -0.727543E-01    -1.53852        0.679482E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70764649     iterations=    13 aa     0.485973       -0.427821         1.71658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35141126     iterations=     9 aa    -0.906367         2.21675         1.53931    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87130927     iterations=    13 aa     -1.20156         1.24060        -1.53043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58295990     iterations=    23 aa     0.384665         2.07889        0.627343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07046323     iterations=    14 aa      2.32585        -2.13134       -0.366049    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69909509     iterations=     9 aa    -0.202523        -2.38881       -0.923802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23271773     iterations=     5 aa     0.122265       -0.990134        -1.05650    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38854008     iterations=    13 aa     0.219704        0.948516         1.20671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00502185     iterations=     8 aa      1.45356        -2.49372       -0.205128    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87130927     iterations=    12 aa    -0.297349        -1.84575         1.87800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07046323     iterations=    11 aa    -0.113954       -0.204186        0.169438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82242459     iterations=    13 aa    -0.504714         1.55775        0.623145    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69909509     iterations=    19 aa     -1.02243       -0.279913E-01     1.47039    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87130927     iterations=    11 aa     0.555256         1.84240         1.60728    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00502185     iterations=    14 aa     0.866070         3.06115        0.442930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38854008     iterations=    14 aa    -0.685024         1.08922         2.60756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00502185     iterations=     8 aa      1.70029        -2.31890       -0.165608    
guidesymopt> BEST orientation guidesym value     -20.69909509     for aa    -0.2025234130        -2.388806057       -0.9238023896     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8144590     RMS=    0.5039918569E-02
guidesymcheck> mean and sd:         0.4626243950        0.3783268045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9692890061        1.9692890061       -3.7070770339
guidesymcheck> mean and sd:         0.4365495168        0.3389137593 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.4542515066        2.0506274972       -3.3563313095
      40        1.5333910558        1.7944190469       -3.3945419287
guidesymcheck> suggest replacing atom       40 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48443 E=     -120.8363090947 steps=   66 RMS= 0.77196E-02                               t=     2930.5
guidesymcheck> suggest replacing atom        5 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48444 E=     -119.2092052748 steps=   49 RMS= 0.63530E-02                               t=     2930.6
guidesymcheck> new minimum improves the energy from     -120.8144590     to     -120.8363091    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48445 E=    -120.415688722455     steps=   75 RMS= 0.71323E-02 Markov E=    -120.836309094683     t=     2930.6
guidesymopt> initial guidesym value for identity orientation=    -20.21745495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87995637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62364198     iterations=    15 aa     -1.08960        -1.99170        0.397076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22900757     iterations=    10 aa    -0.824798        -1.22751        -2.50808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07793925     iterations=    20 aa     0.200803         1.94386       -0.699304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33078028     iterations=    18 aa    -0.975187       -0.352899         2.78610    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93060299     iterations=    11 aa    -0.656868        0.688194       -0.578483E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23424804     iterations=     6 aa    -0.289908E-01    0.247285E-01    0.700490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07793925     iterations=     8 aa    -0.511980        -1.27665        -1.36388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62364198     iterations=    13 aa     0.341093        -2.44964         1.01310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93854985     iterations=     8 aa     -1.25352         1.26878         1.92714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74715753     iterations=     7 aa      1.25480        0.213663        -2.16002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87995637     iterations=    12 aa     -3.25381        0.408236         1.55797    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93060299     iterations=    16 aa     0.253728         1.09579        -1.86200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62364198     iterations=    14 aa     0.939467        0.129648        -1.04624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17063787     iterations=     8 aa    -0.550365        0.189276        0.140243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87995637     iterations=    18 aa    -0.572642       -0.826283        0.830414E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62364198     iterations=    16 aa     -2.04017         1.79420        -1.30081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33078028     iterations=    13 aa      2.73199        0.845156         1.05022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21062330     iterations=    13 aa     -2.36946        0.971590E-01    0.609036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80272453     iterations=    25 aa      1.96295        -1.76921        -1.39466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62364198     iterations=    16 aa      1.01336       -0.364131        -1.92432    
guidesymopt> BEST orientation guidesym value     -20.93060299     for aa    -0.6568679567        0.6881938181       -0.5784829776E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8363091     RMS=    0.7132299481E-02
guidesymcheck> mean and sd:         0.4244887986        0.3272682889 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4504631224        0.3736016397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7740411057        2.8483553848       -3.3918941305
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48446 E=    -120.827425931278     steps=   57 RMS= 0.77298E-02 Markov E=    -120.836309094683     t=     2930.7
guidesymopt> initial guidesym value for identity orientation=    -20.12681616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98779037    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36545557     iterations=    13 aa     -1.13726       -0.601817        -2.89694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80529393     iterations=    14 aa     -1.10459       -0.538582         2.22330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36545557     iterations=    14 aa     -2.60558       -0.854014         1.19683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80529393     iterations=    12 aa    -0.513183        0.821988       -0.434878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50213771     iterations=    13 aa    -0.750861         1.07967         2.63371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18670533     iterations=     8 aa     0.721768         1.93125         1.83852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01331291     iterations=     9 aa     0.644349E-02     1.27435        0.415397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80529393     iterations=    13 aa    -0.968504        0.256704        0.951511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01140987     iterations=    21 aa    -0.146763        -1.22328       -0.319068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15898937     iterations=    15 aa     -2.86045        -1.14392       -0.155311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24416834     iterations=    10 aa    -0.655481         1.88031        -2.07815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19700127     iterations=    12 aa      1.11177       -0.238810        0.208639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04418139     iterations=    16 aa    -0.251979        -1.47001       -0.447440E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98779037     iterations=    13 aa    -0.941652       -0.445607       -0.889750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28215080     iterations=    10 aa     0.370059        -1.01730       -0.713736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19700127     iterations=    10 aa     0.997633       -0.551953       -0.314245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36545557     iterations=    19 aa     0.265544       -0.797151       -0.339848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24416834     iterations=    11 aa     -1.11044        -1.15791         1.03335    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98779037     iterations=     8 aa     0.797266        -1.04672         2.30504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50213771     iterations=    36 aa     -2.32157        0.932065        -1.10643    
guidesymopt> BEST orientation guidesym value     -20.98779037     for aa     0.7972656517        -1.046718814         2.305036549     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8274259     RMS=    0.7729837206E-02
guidesymcheck> mean and sd:         0.4327801591        0.3720250985 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8371071035        1.8371071035       -3.8960960821
guidesymcheck> mean and sd:         0.4619518592        0.4504599563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.6913118284        3.4572214891       -3.4208800502
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48447 E=    -119.781507076021     steps=   76 RMS= 0.76341E-02 Markov E=    -120.827425931278     t=     2930.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48448 E=    -120.238047586826     steps=  110 RMS= 0.67901E-02 Markov E=    -120.827425931278     t=     2930.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48449 E=    -120.534343563083     steps=   79 RMS= 0.78599E-02 Markov E=    -120.827425931278     t=     2930.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48450 E=    -120.113803488427     steps=  104 RMS= 0.76678E-02 Markov E=    -120.827425931278     t=     2930.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48451 E=    -120.827262150485     steps=   52 RMS= 0.57549E-02 Markov E=    -120.827425931278     t=     2931.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48452 E=    -119.172031214021     steps=  125 RMS= 0.77558E-02 Markov E=    -120.827262150485     t=     2931.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48453 E=    -120.744310233387     steps=   99 RMS= 0.74855E-02 Markov E=    -120.827262150485     t=     2931.1
guidesymopt> initial guidesym value for identity orientation=    -19.71482982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62211636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03783746     iterations=     9 aa     0.804459         2.10992        -1.26744    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62211636     iterations=    11 aa     0.124655         1.07741        -1.57871    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68816854     iterations=     9 aa    -0.495139        -2.85385         1.14203    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62390385     iterations=    14 aa    -0.494986         2.27383         1.01293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33632210     iterations=     8 aa     -1.22562         1.84812       -0.137601    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62390385     iterations=     8 aa      1.98985        0.891355       -0.529648    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62390385     iterations=    19 aa      2.22418        -1.45401        -1.45722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79296718     iterations=    11 aa     -1.32885        0.835811         2.01291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35340159     iterations=    12 aa      1.92108        -2.09999         1.45753    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62211636     iterations=    11 aa    -0.326175        0.933788       -0.759706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78992264     iterations=    12 aa     0.789701E-01     1.83451       -0.117880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33632210     iterations=    13 aa     -2.37152        0.694164E-01    0.876817    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62390385     iterations=    10 aa    -0.347552         2.27400        0.950423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32093932     iterations=    11 aa      1.91564        -1.98943        -1.08345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79296718     iterations=     8 aa      2.29855       -0.770502         1.74995    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62211636     iterations=    10 aa     0.376523         1.09894        -1.95976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35340159     iterations=     7 aa     -1.97397       -0.980800       -0.245011    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62211636     iterations=    13 aa      2.24752         1.36634         1.34624    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62390385     iterations=    15 aa      1.01657        -1.02398         2.60198    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62390385     iterations=    18 aa    -0.537844       -0.856772        0.243780    
guidesymopt> BEST orientation guidesym value     -20.62390385     for aa    -0.3475524718         2.274003289        0.9504228159     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -120.7443102     RMS=    0.7485537642E-02
guidesymcheck> mean and sd:         0.4534385319        0.3978711187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.2128175915        2.2128175915       -3.4735381118
guidesymcheck> mean and sd:         0.4245272899        0.3297241582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4624650633        1.5154852157       -3.6555096750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48454 E=    -120.806063715584     steps=  122 RMS= 0.56715E-02 Markov E=    -120.744310233387     t=     2931.2
guidesymopt> initial guidesym value for identity orientation=    -19.91445967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64872217    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70478216     iterations=    12 aa    -0.975696        0.186431         1.17269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13452086     iterations=     8 aa     -1.47265       -0.738370        0.798078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70478216     iterations=    14 aa      1.08074        -1.94212       -0.264223    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70478216     iterations=    12 aa      1.45078        -1.66716       -0.337610E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94049954     iterations=    16 aa    -0.566216       -0.872862        0.404319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03367135     iterations=    17 aa      3.06957       -0.698959E-01   -0.188315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53609879     iterations=    12 aa      1.04561       -0.661201        -2.26856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97039559     iterations=     7 aa     -1.89703        -1.08933        -1.63980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64872217     iterations=    18 aa     -2.28602        0.339926        0.776223    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70478216     iterations=     8 aa     0.661626E-01     1.03261        -1.49121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70478216     iterations=    12 aa    -0.124440        -2.35282       -0.849278    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94049954     iterations=    15 aa      1.21069         1.73695        0.225933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52059788     iterations=    26 aa    -0.763004        -2.14813        0.733437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53609879     iterations=    12 aa    -0.278759         1.13768         2.03290    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94049954     iterations=     8 aa      1.06845         1.83791        0.323328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70478216     iterations=    17 aa      1.71823        -1.39673        0.157289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50702979     iterations=    16 aa     -2.44622        0.647294       -0.898628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97724100     iterations=    18 aa     -1.96668        -2.45711        0.774921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53609879     iterations=    22 aa     0.862066        0.432242       -0.418513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97166518     iterations=    10 aa     0.597871       -0.903347        -1.25016    
guidesymopt> BEST orientation guidesym value     -20.94049954     for aa      1.068454531         1.837911668        0.3233276187     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8060637     RMS=    0.5671491765E-02
guidesymcheck> mean and sd:         0.3956881089        0.2825356557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3804902074        1.3804902074       -3.5321097013
guidesymcheck> mean and sd:         0.4176212105        0.3289062657 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.4154849160        2.1627476529       -3.5111400578
      16        1.4311692593        2.3926701376       -3.0513635950
guidesymcheck> suggest replacing atom       16 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48455 E=     -119.8826072022 steps=   72 RMS= 0.75316E-02                               t=     2931.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48456 E=     -120.4366600243 steps=   67 RMS= 0.69041E-02                               t=     2931.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48457 E=    -119.191204674177     steps=  103 RMS= 0.70861E-02 Markov E=    -120.806063715584     t=     2931.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48458 E=    -119.984168843078     steps=  142 RMS= 0.67496E-02 Markov E=    -120.806063715584     t=     2931.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48459 E=    -120.584276880534     steps=   68 RMS= 0.77003E-02 Markov E=    -120.806063715584     t=     2931.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48460 E=    -120.372874549761     steps=   65 RMS= 0.65530E-02 Markov E=    -120.806063715584     t=     2931.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48461 E=    -120.014854659036     steps=  115 RMS= 0.77886E-02 Markov E=    -120.806063715584     t=     2931.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48462 E=    -119.312029822864     steps=  145 RMS= 0.72299E-02 Markov E=    -120.806063715584     t=     2931.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48463 E=    -120.885438937409     steps=   79 RMS= 0.44594E-02 Markov E=    -120.806063715584     t=     2931.7
guidesymopt> initial guidesym value for identity orientation=    -19.74447697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91521185    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73271907     iterations=    18 aa      2.15600        0.432837       -0.683617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82465420     iterations=    17 aa     0.682803        0.591615         1.90901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41384752     iterations=    12 aa     0.856473        0.108008        -1.20101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41384752     iterations=    26 aa     0.719518        0.388766       -0.505480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70709101     iterations=    10 aa     -1.11098        -1.06437        0.497786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61507087     iterations=     8 aa    -0.468786        0.838284       -0.459862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61507087     iterations=     8 aa      1.92287        -1.08973        0.332201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41384752     iterations=    15 aa     0.840063        0.153128        -1.09828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41384752     iterations=    17 aa      1.01266        -2.45128         1.05741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02377021     iterations=     9 aa      1.35433       -0.975235       -0.895236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57526844     iterations=    17 aa     0.394887       -0.842070       -0.517434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00432597     iterations=    10 aa    -0.720621        -1.28025        -1.60465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02377021     iterations=    12 aa     -1.50436        0.405633       -0.348593    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73271907     iterations=    31 aa    -0.108610        -1.09520         1.24349    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02377021     iterations=    10 aa     -1.10005         1.29731        -1.27803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80347618     iterations=    14 aa     0.982818        0.794606        0.937283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21030821     iterations=     8 aa     0.618154E-02   -0.462562         1.48460    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73271907     iterations=    15 aa     -1.17570        0.313458        -1.87749    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73271907     iterations=    24 aa      2.26287       -0.972580        -1.28333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78965691     iterations=     8 aa     -2.20008         1.85199       -0.541510    
guidesymopt> BEST orientation guidesym value     -20.73271907     for aa      2.262867966       -0.9725797387        -1.283332517     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8854389     RMS=    0.4459358351E-02
guidesymcheck> mean and sd:         0.4186220875        0.3265129462 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.4867949202        1.4867949202       -3.4064971387
      51        1.6052173403        1.6052173403       -3.6635588477
guidesymcheck> suggest replacing atom       51 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48464 E=     -120.1904181921 steps=   70 RMS= 0.78904E-02                               t=     2931.8
guidesymcheck> suggest replacing atom       34 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48465 E=     -119.5929086366 steps=   92 RMS= 0.62195E-02                               t=     2931.9
guidesymcheck> mean and sd:         0.4092138010        0.3082661130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3374503352        2.0214913283       -3.2730095136
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48466 E=    -118.734023796173     steps=   90 RMS= 0.72672E-02 Markov E=    -120.885438937409     t=     2931.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48467 E=    -120.259015220855     steps=  179 RMS= 0.62382E-02 Markov E=    -120.885438937409     t=     2932.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48468 E=    -119.859749728957     steps=   99 RMS= 0.75171E-02 Markov E=    -120.885438937409     t=     2932.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48469 E=    -120.598443724080     steps=   98 RMS= 0.76508E-02 Markov E=    -120.885438937409     t=     2932.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48470 E=    -120.103050926377     steps=  123 RMS= 0.67688E-02 Markov E=    -120.885438937409     t=     2932.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48471 E=    -120.889914605134     steps=   84 RMS= 0.73843E-02 Markov E=    -120.885438937409     t=     2932.3
guidesymopt> initial guidesym value for identity orientation=    -19.73393067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20664689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47024367     iterations=    11 aa     0.860733        -2.46520         1.05563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55524316     iterations=    29 aa      1.99434         1.96864         1.44504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54814509     iterations=    13 aa     0.490627       -0.790961       -0.314078    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55524316     iterations=    12 aa      2.26443       -0.331464        0.722603    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55524316     iterations=    13 aa     -2.83272        -1.27292        -1.50760    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79586993     iterations=     7 aa    -0.867919         2.26827         1.24075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20664689     iterations=    14 aa     0.124604       -0.475122         1.92007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54814509     iterations=    12 aa    -0.185715        -1.03910        -1.65706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47024367     iterations=    12 aa     -2.45701        0.246256       -0.817446    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79586993     iterations=    20 aa      2.03530        0.733477       -0.532167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55524316     iterations=    11 aa     0.535114         1.09052        -2.21425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20664689     iterations=     8 aa    -0.257402       -0.329223        0.110911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47024367     iterations=     7 aa     -2.37525         1.12727        -1.07779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55524316     iterations=    18 aa     0.285052         1.08984        -1.86404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55524316     iterations=    12 aa     -1.11054       -0.441176         2.14460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76942661     iterations=    11 aa     0.327075       -0.450769E-01    -2.29181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47024367     iterations=    14 aa     0.691982        0.466211       -0.292899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20664689     iterations=     8 aa    -0.456447       -0.469204E-01    -1.47344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20664689     iterations=    17 aa     -1.15853         2.67072        0.557771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09071008     iterations=     7 aa      1.50131        0.615913        0.663407    
guidesymopt> BEST orientation guidesym value     -20.79586993     for aa    -0.8679187871         2.268270217         1.240751663     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8899146     RMS=    0.7384275950E-02
guidesymcheck> mean and sd:         0.4194197219        0.3389451180 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.4549242723        1.4549242723       -3.2892445464
      51        1.6376822141        1.6376822141       -3.6818055716
guidesymcheck> suggest replacing atom       51 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48472 E=     -120.1903833387 steps=   57 RMS= 0.67300E-02                               t=     2932.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48473 E=     -119.7790623879 steps=  110 RMS= 0.77658E-02                               t=     2932.4
guidesymcheck> mean and sd:         0.4050734484        0.3022788254 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48474 E=    -120.174301064890     steps=  128 RMS= 0.76608E-02 Markov E=    -120.889914605134     t=     2932.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48475 E=    -120.248999436178     steps=   86 RMS= 0.65138E-02 Markov E=    -120.889914605134     t=     2932.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48476 E=    -120.890427745463     steps=   54 RMS= 0.65562E-02 Markov E=    -120.889914605134     t=     2932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48477 E=    -119.953684362297     steps=   70 RMS= 0.63533E-02 Markov E=    -120.890427745463     t=     2932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48478 E=    -120.060991167971     steps=   86 RMS= 0.71417E-02 Markov E=    -120.890427745463     t=     2932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48479 E=    -120.547572734202     steps=   98 RMS= 0.79340E-02 Markov E=    -120.890427745463     t=     2932.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48480 E=    -120.245492714729     steps=   74 RMS= 0.37768E-02 Markov E=    -120.890427745463     t=     2932.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48481 E=    -120.661282577163     steps=   58 RMS= 0.72689E-02 Markov E=    -120.890427745463     t=     2932.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48482 E=    -120.890912469153     steps=   81 RMS= 0.43803E-02 Markov E=    -120.890427745463     t=     2932.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48483 E=    -120.237318180671     steps=   87 RMS= 0.49394E-02 Markov E=    -120.890912469153     t=     2932.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48484 E=    -120.884545714784     steps=   88 RMS= 0.59116E-02 Markov E=    -120.890912469153     t=     2932.9
guidesymopt> initial guidesym value for identity orientation=    -19.73137199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72344759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61116187     iterations=     9 aa    -0.716325        0.136640       -0.541328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53410895     iterations=    10 aa    -0.926345       -0.954854        -2.66391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18333491     iterations=    13 aa    -0.856116         2.74618        0.537649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81756889     iterations=    13 aa     0.648462        0.359757         2.82099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75155779     iterations=    11 aa     0.488563        -2.93946        0.676425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53410895     iterations=     9 aa     -2.39772       -0.953615         1.21383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73405717     iterations=    10 aa     0.205176        0.515061E-01    -1.86414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53410895     iterations=     8 aa      1.04642        0.250869E-01     1.62997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71166292     iterations=    16 aa      1.11732        0.627577        -1.49873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99846100     iterations=     9 aa      1.57980       -0.318559       -0.245403    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72344759     iterations=    10 aa     -1.15337        0.419800E-01    -1.52531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35448186     iterations=    18 aa     0.324870        0.777689        0.821926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35448186     iterations=    18 aa     0.434248E-01    0.902009         1.47165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35448186     iterations=     7 aa     0.301499        0.791205        0.881326    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72344759     iterations=    13 aa     0.177522        -1.16231         1.64093    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72344759     iterations=    10 aa      2.15761        -1.44419        -1.44992    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72344759     iterations=    15 aa     -1.16712        0.106557        -1.62145    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72344759     iterations=    21 aa    -0.445044       -0.948627        0.585207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99846100     iterations=    10 aa     -1.50172        0.355809       -0.305223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69251251     iterations=    11 aa      1.71102       -0.662961        -1.26422    
guidesymopt> BEST orientation guidesym value     -20.72344759     for aa     0.1775218322        -1.162308686         1.640929403     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8845457     RMS=    0.5911631602E-02
guidesymcheck> mean and sd:         0.4176039750        0.2970338240 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4234605255        0.3280160252 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.4894256763        2.2107479247       -3.6562960957
      34        1.5807929042        2.6770971854       -3.4825690229
guidesymcheck> suggest replacing atom       34 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48485 E=     -119.7684721440 steps=   92 RMS= 0.70392E-02                               t=     2933.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48486 E=     -120.0551937078 steps=   69 RMS= 0.67248E-02                               t=     2933.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48487 E=    -119.781497066869     steps=  119 RMS= 0.49507E-02 Markov E=    -120.884545714784     t=     2933.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48488 E=    -120.884543617957     steps=   46 RMS= 0.64304E-02 Markov E=    -120.884545714784     t=     2933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48489 E=    -119.523906495212     steps=   86 RMS= 0.68623E-02 Markov E=    -120.884543617957     t=     2933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48490 E=    -120.768801034744     steps=   60 RMS= 0.74880E-02 Markov E=    -120.884543617957     t=     2933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48491 E=    -119.964702192484     steps=   98 RMS= 0.67341E-02 Markov E=    -120.884543617957     t=     2933.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48492 E=    -119.428002278008     steps=  125 RMS= 0.78191E-02 Markov E=    -120.884543617957     t=     2933.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48493 E=    -120.361119183810     steps=   87 RMS= 0.69095E-02 Markov E=    -120.884543617957     t=     2933.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48494 E=    -120.884919399725     steps=   65 RMS= 0.71556E-02 Markov E=    -120.884543617957     t=     2933.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48495 E=    -119.750026742659     steps=   82 RMS= 0.71246E-02 Markov E=    -120.884919399725     t=     2933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48496 E=    -120.175725668711     steps=   70 RMS= 0.75665E-02 Markov E=    -120.884919399725     t=     2933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48497 E=    -119.834462298951     steps=   63 RMS= 0.55230E-02 Markov E=    -120.884919399725     t=     2933.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48498 E=    -118.775302720823     steps=  104 RMS= 0.73849E-02 Markov E=    -120.884919399725     t=     2933.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48499 E=    -120.890595763172     steps=   52 RMS= 0.75705E-02 Markov E=    -120.884919399725     t=     2933.7
guidesymopt> initial guidesym value for identity orientation=    -19.71477247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80677063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74417866     iterations=     8 aa     -1.98048         2.18696        0.390648E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48289794     iterations=    12 aa      2.11716         1.84620        -1.40137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48289794     iterations=    11 aa     -2.08855        0.873249        0.501671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82594054     iterations=    14 aa     -1.54963        -1.16580        -1.52745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40103655     iterations=     8 aa     0.932789        0.827673E-02    -1.37138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93637882     iterations=     8 aa      1.76095        -1.88370        0.656481    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80677063     iterations=     8 aa     0.998420         1.88525        0.335451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73883041     iterations=    17 aa      1.48894        -1.49001         1.74672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89894629     iterations=    15 aa     0.598953        0.717189       -0.585941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71278785     iterations=     7 aa     -1.31883        0.657980       -0.259152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71167374     iterations=     9 aa     -2.03456         1.24707       -0.234231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03599283     iterations=    20 aa      1.42308        0.824338        0.880382    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80677063     iterations=    10 aa     -1.17349        0.746030        -2.41609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93709240     iterations=     8 aa     0.768853        -1.01459       -0.327496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72524331     iterations=    14 aa     -2.51420         1.29457       -0.455208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56740619     iterations=     8 aa     -1.05348        0.470301E-02     1.46575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40103655     iterations=    12 aa    -0.331342        -2.36823        0.692604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48289794     iterations=     9 aa    -0.599706         2.17983       -0.486514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03599283     iterations=    15 aa      1.57191       -0.763420E-01   -0.106636E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56740619     iterations=    12 aa    -0.777482        0.557378        0.335960    
guidesymopt> BEST orientation guidesym value     -20.80677063     for aa     -1.173486530        0.7460303200        -2.416092657     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8905958     RMS=    0.7570488383E-02
guidesymcheck> mean and sd:         0.4053306078        0.3051620303 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4159706933        0.3363156047 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.4871826316        2.5947229217       -3.2610824595
      51        1.5859944923        2.2492161449       -3.6865674188
guidesymcheck> suggest replacing atom       51 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48500 E=     -120.3654616719 steps=   80 RMS= 0.67912E-02                               t=     2933.8
guidesymcheck> suggest replacing atom       34 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48501 E=     -119.7804913093 steps=   98 RMS= 0.67559E-02                               t=     2933.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48502 E=    -120.050698223380     steps=   61 RMS= 0.65548E-02 Markov E=    -120.890595763172     t=     2933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48503 E=    -120.411597922113     steps=   68 RMS= 0.46855E-02 Markov E=    -120.890595763172     t=     2933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48504 E=    -119.587457791887     steps=  123 RMS= 0.78334E-02 Markov E=    -120.890595763172     t=     2934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48505 E=    -120.426558239960     steps=   70 RMS= 0.61079E-02 Markov E=    -120.890595763172     t=     2934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48506 E=    -119.905755631080     steps=   92 RMS= 0.66087E-02 Markov E=    -120.890595763172     t=     2934.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48507 E=    -119.916530117382     steps=  104 RMS= 0.72859E-02 Markov E=    -120.890595763172     t=     2934.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48508 E=    -120.928763320079     steps=   82 RMS= 0.56679E-02 Markov E=    -120.890595763172     t=     2934.2
guidesymopt> initial guidesym value for identity orientation=    -19.75307509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45048909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45048909     iterations=    15 aa      1.04368         1.22976         3.01816    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45048909     iterations=    15 aa     -2.38819       -0.477663         1.12107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86262008     iterations=    12 aa     0.553283         1.24938       -0.394466    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97516896     iterations=    11 aa    -0.685897       -0.780714        0.814611E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85064884     iterations=    10 aa     0.713233         1.45740        -1.12389    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97516896     iterations=     7 aa     0.866221         1.94624        0.414190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96847406     iterations=    15 aa    -0.844604        -1.76893         1.76296    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97516896     iterations=     8 aa      1.69135        -2.34842        -1.62790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57178944     iterations=    12 aa     0.733921        0.507942       -0.265422    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97516896     iterations=    13 aa    -0.297845        -1.03562        0.879622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67523171     iterations=    10 aa     -2.58134        -1.51776        -1.50105    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97516896     iterations=    13 aa     -1.00316       -0.376371       -0.808566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71103433     iterations=     5 aa    -0.470400E-01     2.60013        -1.17071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67523171     iterations=     8 aa      1.99312       -0.976209        0.396979    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57178944     iterations=    14 aa     0.242152        -2.43319        0.929075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69627232     iterations=     8 aa    -0.547590         1.64600        -1.12077    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97516896     iterations=    22 aa     0.310887        -1.18576         1.82902    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97516896     iterations=    12 aa    -0.259060         2.27078         1.00668    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97516896     iterations=    11 aa    -0.925888       -0.503869       -0.556621    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97516896     iterations=    13 aa    -0.855494       -0.599981       -0.351392    
guidesymopt> BEST orientation guidesym value     -20.97516896     for aa    -0.2978452953        -1.035622927        0.8796224327     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -120.9287633     RMS=    0.5667918881E-02
guidesymcheck> mean and sd:         0.3892442940        0.3026300274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3021072232        1.3021072232       -3.1637479013
guidesymcheck> mean and sd:         0.3979374527        0.3188120750 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6389519645        2.9410591876       -3.1637479013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48509 E=    -120.313094420927     steps=   62 RMS= 0.75140E-02 Markov E=    -120.928763320079     t=     2934.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48510 E=    -119.943593832726     steps=   69 RMS= 0.56518E-02 Markov E=    -120.928763320079     t=     2934.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48511 E=    -120.928833265180     steps=   88 RMS= 0.66962E-02 Markov E=    -120.928763320079     t=     2934.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48512 E=    -118.931862672857     steps=  136 RMS= 0.61385E-02 Markov E=    -120.928833265180     t=     2934.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48513 E=    -119.935516618895     steps=  205 RMS= 0.78379E-02 Markov E=    -120.928833265180     t=     2934.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48514 E=    -120.033932904241     steps=  124 RMS= 0.69819E-02 Markov E=    -120.928833265180     t=     2934.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48515 E=    -120.353930557835     steps=   86 RMS= 0.49178E-02 Markov E=    -120.928833265180     t=     2934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48516 E=    -120.453431019150     steps=  122 RMS= 0.79774E-02 Markov E=    -120.928833265180     t=     2934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48517 E=    -120.840588361803     steps=   74 RMS= 0.66633E-02 Markov E=    -120.928833265180     t=     2934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48518 E=    -119.688158321318     steps=   93 RMS= 0.57803E-02 Markov E=    -120.928833265180     t=     2934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48519 E=    -119.299049927175     steps=  127 RMS= 0.56047E-02 Markov E=    -120.928833265180     t=     2934.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48520 E=    -120.681683655442     steps=   92 RMS= 0.72598E-02 Markov E=    -120.928833265180     t=     2935.0
guidesymopt> initial guidesym value for identity orientation=    -19.81138433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96063109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90217914     iterations=     5 aa      1.20857         1.23871        -1.54796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18855270     iterations=    12 aa      1.58096       -0.196658         1.76673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73913629     iterations=    13 aa      1.80482        -1.24557        0.208391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72095697     iterations=    10 aa     0.413447        0.208014         2.34623    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96063109     iterations=    13 aa     -1.13354       -0.208919E-02    -1.43664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54425018     iterations=     9 aa      1.09900        0.940085         2.82319    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96063109     iterations=    11 aa    -0.876125         2.26669         1.24561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64503087     iterations=    11 aa     0.949559       -0.385038        -2.19569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74664218     iterations=    10 aa    -0.858378        -1.45970       -0.886112E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73913629     iterations=    12 aa    -0.730927        0.618443        0.159119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73913629     iterations=    16 aa      1.16155        0.976776        -2.91809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64503087     iterations=    13 aa     0.939803       -0.573592        -2.48660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82789382     iterations=    13 aa    -0.423572       -0.843652       -0.713450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92086639     iterations=    16 aa     0.679556        0.397023        -1.93443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26823027     iterations=     6 aa      2.28433         1.83491       -0.798528E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18855270     iterations=    12 aa     0.323582        -1.30522       -0.216782    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96063109     iterations=    12 aa      1.86877         1.03214       -0.347117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26823027     iterations=    18 aa     0.190322       -0.229323         2.65494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99815436     iterations=    16 aa     0.459082         2.02347         2.02183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64503087     iterations=    10 aa     0.449436        0.684815        0.372592    
guidesymopt> BEST orientation guidesym value     -20.96063109     for aa     -1.141173857        0.2892368871E-01    -1.484781322     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6816837     RMS=    0.7259759457E-02
guidesymcheck> mean and sd:         0.4094301985        0.3221171155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3780936652        1.3780936652       -3.4440823268
guidesymcheck> mean and sd:         0.4117486200        0.3191104451 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48521 E=    -120.872677247619     steps=   74 RMS= 0.70740E-02 Markov E=    -120.681683655442     t=     2935.0
guidesymopt> initial guidesym value for identity orientation=    -19.74199226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12679165    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84393241     iterations=    11 aa    -0.682234        0.410749         2.02427    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61545668     iterations=     9 aa    -0.834879        0.459749        0.518842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10171030     iterations=    12 aa     0.391240E-01   -0.481177         1.50475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12679165     iterations=    10 aa      1.58035         2.46849        0.128033E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79987500     iterations=    12 aa     -1.19153        0.669867        -2.34173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73139159     iterations=    10 aa     -2.73917        0.205516        0.610988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38108875     iterations=    11 aa     0.243979       -0.920230       -0.751975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04328482     iterations=     6 aa     -2.28437       -0.655215         1.85843    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79987500     iterations=     8 aa      2.12322        0.522868       -0.667191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38108875     iterations=    19 aa     -1.52488         1.60784        0.103588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84393241     iterations=     9 aa     -1.66801        -1.95790       -0.552199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32722340     iterations=    10 aa     -2.08057        -1.02601       -0.289211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61545668     iterations=    18 aa    -0.981891        0.176657         1.11679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84393241     iterations=    11 aa     -2.40716        -1.24002       -0.812424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69969121     iterations=    13 aa     0.287298         1.90093        -2.19302    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79987500     iterations=     9 aa     0.719439         2.02815        0.495465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38108875     iterations=    14 aa    -0.117961E-01   -0.997587        -1.24973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80235859     iterations=    12 aa    -0.427806        -1.76053         1.80302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90911246     iterations=     9 aa    -0.890310        -1.62265         1.68783    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79987500     iterations=    11 aa     -1.07715       -0.198900        -1.13771    
guidesymopt> BEST orientation guidesym value     -20.79987500     for aa     -1.191529226        0.6698672807        -2.341725869     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8726772     RMS=    0.7074042791E-02
guidesymcheck> mean and sd:         0.4168712550        0.3155288663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320088180        0.3343004658 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5164809226        2.6233155638       -3.4390967475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48522 E=    -120.152127818507     steps=  147 RMS= 0.73953E-02 Markov E=    -120.872677247619     t=     2935.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48523 E=    -119.811232235810     steps=  110 RMS= 0.61137E-02 Markov E=    -120.872677247619     t=     2935.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48524 E=    -120.961514407040     steps=   66 RMS= 0.78999E-02 Markov E=    -120.872677247619     t=     2935.3
guidesymopt> initial guidesym value for identity orientation=    -19.66339586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83260428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10846789     iterations=    14 aa     0.110969         2.95305        0.177618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57869826     iterations=    13 aa      1.07073        0.989025        -2.84903    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83260428     iterations=     9 aa    -0.392683         2.28731         1.05506    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83260428     iterations=     9 aa    -0.728886       -0.725410       -0.405595E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57869826     iterations=     7 aa      1.47564        -1.62717       -0.472651E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39662356     iterations=    18 aa     0.965150       -0.196182        -1.81155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65768662     iterations=     7 aa      1.55781       -0.712864       -0.194519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57869826     iterations=    27 aa      1.27996        -1.79162       -0.177551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39662356     iterations=     7 aa     0.372265        0.776493        0.661051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59727676     iterations=     8 aa    -0.964288        -1.55672       -0.807844E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39662356     iterations=     9 aa     0.941200       -0.503307E-01    -1.54163    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83260428     iterations=    13 aa     0.201623        -1.16395         1.68535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04536419     iterations=    20 aa     0.854496        -1.05898        0.522373    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83260428     iterations=     7 aa     -1.40145         2.14105         1.40862    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83260428     iterations=    12 aa    -0.767969       -0.685189       -0.139798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37583118     iterations=     9 aa     -2.10498        0.808383        0.562106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13122623     iterations=     8 aa    -0.227252       -0.367827        0.231563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59962447     iterations=     8 aa      1.85799       -0.702738        -2.20968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37583118     iterations=     8 aa     0.512067       -0.797506       -0.229525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39662356     iterations=    18 aa     0.907514        0.772151E-01    -1.28581    
guidesymopt> BEST orientation guidesym value     -20.83260428     for aa     -1.401453593         2.141051401         1.408624261     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9615144     RMS=    0.7899884930E-02
guidesymcheck> mean and sd:         0.4206760397        0.3267721715 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4073977009        0.3125924410 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48525 E=    -120.840052769574     steps=   76 RMS= 0.72058E-02 Markov E=    -120.961514407040     t=     2935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48526 E=    -120.404331912290     steps=   89 RMS= 0.69812E-02 Markov E=    -120.961514407040     t=     2935.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48527 E=    -120.962127067880     steps=   65 RMS= 0.52177E-02 Markov E=    -120.961514407040     t=     2935.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48528 E=    -120.368658168222     steps=   76 RMS= 0.77310E-02 Markov E=    -120.962127067880     t=     2935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48529 E=    -120.467728042518     steps=   64 RMS= 0.79347E-02 Markov E=    -120.962127067880     t=     2935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48530 E=    -120.448511310049     steps=   97 RMS= 0.67094E-02 Markov E=    -120.962127067880     t=     2935.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48531 E=    -120.960905099749     steps=   68 RMS= 0.75130E-02 Markov E=    -120.962127067880     t=     2935.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48532 E=    -120.190185882835     steps=   98 RMS= 0.60333E-02 Markov E=    -120.960905099749     t=     2935.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48533 E=    -119.749154365397     steps=   86 RMS= 0.64862E-02 Markov E=    -120.960905099749     t=     2935.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48534 E=    -119.795287950316     steps=  103 RMS= 0.77226E-02 Markov E=    -120.960905099749     t=     2935.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48535 E=    -119.980256164924     steps=  156 RMS= 0.57669E-02 Markov E=    -120.960905099749     t=     2935.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48536 E=    -120.962442188984     steps=   48 RMS= 0.33484E-02 Markov E=    -120.960905099749     t=     2935.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48537 E=    -120.127492709269     steps=  115 RMS= 0.62453E-02 Markov E=    -120.962442188984     t=     2936.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48538 E=    -120.143254714978     steps=  142 RMS= 0.54887E-02 Markov E=    -120.962442188984     t=     2936.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48539 E=    -120.242577873051     steps=   94 RMS= 0.72863E-02 Markov E=    -120.962442188984     t=     2936.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48540 E=    -119.499366831524     steps=  110 RMS= 0.65970E-02 Markov E=    -120.962442188984     t=     2936.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48541 E=    -120.962276833745     steps=   85 RMS= 0.53300E-02 Markov E=    -120.962442188984     t=     2936.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48542 E=    -119.861428714913     steps=  127 RMS= 0.58571E-02 Markov E=    -120.962276833745     t=     2936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48543 E=    -120.472657455308     steps=   65 RMS= 0.52946E-02 Markov E=    -120.962276833745     t=     2936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48544 E=    -119.695442417346     steps=   89 RMS= 0.74940E-02 Markov E=    -120.962276833745     t=     2936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48545 E=    -120.230128767427     steps=   88 RMS= 0.73940E-02 Markov E=    -120.962276833745     t=     2936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48546 E=    -119.977735605475     steps=   68 RMS= 0.72053E-02 Markov E=    -120.962276833745     t=     2936.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48547 E=    -118.842896949936     steps=  119 RMS= 0.60682E-02 Markov E=    -120.962276833745     t=     2936.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48548 E=    -120.765417638124     steps=   81 RMS= 0.76870E-02 Markov E=    -120.962276833745     t=     2936.6
guidesymopt> initial guidesym value for identity orientation=    -19.87808456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00198645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19221552     iterations=     6 aa      1.86512       -0.503694         1.58672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63867345     iterations=    11 aa     -1.74559        -1.52556       -0.110117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79548826     iterations=     9 aa     -2.58073        -1.51984        -1.49462    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63867345     iterations=    10 aa     0.527712        0.635712        0.963178E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54007821     iterations=    11 aa     0.270335       -0.927214       -0.703538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29313205     iterations=    10 aa    -0.129701       -0.157901       -0.472828E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14989706     iterations=    16 aa    -0.589739         1.77449        -1.84171    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00198645     iterations=     7 aa    -0.436345       -0.949468        0.556305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01225093     iterations=    18 aa      1.95402         1.36574       -0.943561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79548826     iterations=    16 aa    -0.385174        0.884728       -0.643738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54007821     iterations=    11 aa     -2.21140        0.599606        0.699763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54001019     iterations=    12 aa     0.976869       -0.298238         1.06671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79548826     iterations=     7 aa      2.27598         1.28888         1.29997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79548826     iterations=    10 aa    -0.578030        -2.35801        -1.04619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63867345     iterations=    11 aa     0.117027        -2.45065        0.764804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03694570     iterations=    10 aa     -1.45667        0.343099       -0.686510    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00198645     iterations=    15 aa    -0.322450        -1.00926        0.776374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96729247     iterations=    11 aa     -1.44468        -1.25449        -1.17752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63867345     iterations=    11 aa     0.223127        0.827371        0.904102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63867345     iterations=    15 aa      1.96979        -2.03912         1.23999    
guidesymopt> BEST orientation guidesym value     -21.00198645     for aa    -0.3224496695        -1.009264106        0.7763743334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7654176     RMS=    0.7686995089E-02
guidesymcheck> mean and sd:         0.4049224833        0.3095980702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3915162291        1.3915162291       -3.3051932204
guidesymcheck> mean and sd:         0.4052666906        0.2936668575 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48549 E=    -119.377945213870     steps=  115 RMS= 0.72017E-02 Markov E=    -120.765417638124     t=     2936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48550 E=    -120.038116119521     steps=  112 RMS= 0.77562E-02 Markov E=    -120.765417638124     t=     2936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48551 E=    -119.736666725531     steps=   86 RMS= 0.61499E-02 Markov E=    -120.765417638124     t=     2936.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48552 E=    -120.808503751864     steps=   99 RMS= 0.50722E-02 Markov E=    -120.765417638124     t=     2936.9
guidesymopt> initial guidesym value for identity orientation=    -19.85305238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48212231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84525650     iterations=     8 aa    -0.871786       -0.540747       -0.441892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88169621     iterations=    10 aa     -1.00578       -0.451928        -1.98701    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84525650     iterations=    14 aa      2.30120       -0.207701       -0.998292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04854711     iterations=     8 aa     -1.46559       -0.101776       -0.282277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58766264     iterations=    12 aa     -1.06352       -0.931389E-01     1.59221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48212231     iterations=     9 aa     -1.60256         1.50116        0.113788    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84525650     iterations=    16 aa     0.516453        -1.16702         2.12653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58766264     iterations=    11 aa      2.21039       -0.499822        0.615456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58766264     iterations=    12 aa      2.22511       -0.456475        0.636516    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84525650     iterations=    12 aa    -0.885873       -0.521106       -0.484612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85401932     iterations=     9 aa     -1.05737         2.10418       -0.831130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48212231     iterations=    14 aa     -2.31846        -1.22998         1.31130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83796698     iterations=     8 aa     0.462794        -2.44891        0.169801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09033601     iterations=    13 aa     -1.12996         1.48897        0.341896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88346189     iterations=     8 aa     -1.35282        -1.31516        -1.09244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46685318     iterations=     8 aa     0.884477        0.207135        -1.04478    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84525650     iterations=    10 aa    -0.715673       -0.721987       -0.141341E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83796698     iterations=     8 aa      2.50406        -1.13902        0.859408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08450684     iterations=    14 aa     -1.38781         2.74211        0.246032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58766264     iterations=    11 aa      1.98042       -0.997663        0.351589    
guidesymopt> BEST orientation guidesym value     -20.84525650     for aa    -0.8717855639       -0.5407474111       -0.4418921914     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8085038     RMS=    0.5072217252E-02
guidesymcheck> mean and sd:         0.4242649918        0.3809565551 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8324072006        1.8324072006       -3.2968704657
guidesymcheck> mean and sd:         0.4116731094        0.3212240264 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48553 E=    -119.935238645004     steps=   93 RMS= 0.68634E-02 Markov E=    -120.808503751864     t=     2936.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48554 E=    -119.955631361010     steps=   91 RMS= 0.79579E-02 Markov E=    -120.808503751864     t=     2937.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48555 E=    -120.535685239743     steps=   76 RMS= 0.61414E-02 Markov E=    -120.808503751864     t=     2937.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48556 E=    -120.796316731262     steps=   76 RMS= 0.73286E-02 Markov E=    -120.808503751864     t=     2937.1
guidesymopt> initial guidesym value for identity orientation=    -19.89976753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59991267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85097090     iterations=    17 aa     0.919639E-01    0.116962        -1.22062    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65143008     iterations=     7 aa     -2.10933       -0.922677       -0.423059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07594461     iterations=    11 aa    -0.279598         2.24526        -1.33829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65582621     iterations=    16 aa     0.378503        -2.24460       -0.683455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65143008     iterations=    20 aa     -2.05631        -1.01763       -0.374548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89056526     iterations=     7 aa      1.41027       -0.822790         1.43216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65143008     iterations=    14 aa     0.651259        0.586238       -0.155305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07594461     iterations=     7 aa     -1.51254         1.30467       -0.468224    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07594461     iterations=     7 aa     -1.99251       -0.470471        0.750520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65211266     iterations=    10 aa      1.15579        0.240385        0.106826    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65582621     iterations=    23 aa     -1.08758       -0.669506         2.40518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87361678     iterations=     8 aa      1.26921        -2.22906        0.472380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15165984     iterations=    15 aa    -0.170290        0.160246        -3.11920    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87383217     iterations=    12 aa      1.57804         1.42678       -0.681741E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65582621     iterations=    12 aa     0.127063         1.07894        -1.65472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65143008     iterations=    16 aa     0.548317        0.683368        0.147172    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87383217     iterations=     9 aa    -0.288284E-01    -1.10883         1.36274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65143008     iterations=    16 aa     -1.14824        -1.96697        0.239296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65143008     iterations=    23 aa     0.109637        0.927481         1.18750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59991267     iterations=    18 aa     -1.49653         1.60939        0.223955E-01
guidesymopt> BEST orientation guidesym value     -20.87383217     for aa      1.578042478         1.426782892       -0.6817410910E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7963167     RMS=    0.7328603174E-02
guidesymcheck> mean and sd:         0.4126303320        0.3313004004 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4165106299        0.3723706436 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.5847909014        2.3806519774       -3.0733583890
      55        1.7219505515        2.0505566259       -3.3465502573
guidesymcheck> suggest replacing atom       55 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48557 E=     -119.6955335471 steps=   88 RMS= 0.66883E-02                               t=     2937.2
guidesymcheck> suggest replacing atom       16 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48558 E=     -120.0240515528 steps=   69 RMS= 0.73287E-02                               t=     2937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48559 E=    -119.391950568051     steps=   89 RMS= 0.73590E-02 Markov E=    -120.796316731262     t=     2937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48560 E=    -119.567571643190     steps=   74 RMS= 0.71914E-02 Markov E=    -120.796316731262     t=     2937.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48561 E=    -120.168095743312     steps=  135 RMS= 0.71767E-02 Markov E=    -120.796316731262     t=     2937.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48562 E=    -119.834512444708     steps=  197 RMS= 0.57310E-02 Markov E=    -120.796316731262     t=     2937.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48563 E=    -120.371049505539     steps=   87 RMS= 0.61794E-02 Markov E=    -120.796316731262     t=     2937.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48564 E=    -119.983927380274     steps=   76 RMS= 0.60489E-02 Markov E=    -120.796316731262     t=     2937.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48565 E=    -119.168330516484     steps=  101 RMS= 0.58405E-02 Markov E=    -120.796316731262     t=     2937.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48566 E=    -120.796456199683     steps=   69 RMS= 0.77927E-02 Markov E=    -120.796316731262     t=     2937.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48567 E=    -119.821239497844     steps=  107 RMS= 0.68455E-02 Markov E=    -120.796456199683     t=     2937.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48568 E=    -120.145088780727     steps=  114 RMS= 0.74578E-02 Markov E=    -120.796456199683     t=     2937.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48569 E=    -120.567906875568     steps=   60 RMS= 0.68926E-02 Markov E=    -120.796456199683     t=     2937.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48570 E=    -119.517129169602     steps=   73 RMS= 0.69477E-02 Markov E=    -120.796456199683     t=     2937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48571 E=    -120.797967211304     steps=   56 RMS= 0.71679E-02 Markov E=    -120.796456199683     t=     2937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48572 E=    -119.628116507408     steps=   62 RMS= 0.71498E-02 Markov E=    -120.797967211304     t=     2937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48573 E=    -120.797160475561     steps=   70 RMS= 0.74631E-02 Markov E=    -120.797967211304     t=     2938.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48574 E=    -120.576451796053     steps=   70 RMS= 0.71827E-02 Markov E=    -120.797160475561     t=     2938.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48575 E=    -120.490578648701     steps=   69 RMS= 0.72329E-02 Markov E=    -120.797160475561     t=     2938.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48576 E=    -120.222843091511     steps=  106 RMS= 0.69169E-02 Markov E=    -120.797160475561     t=     2938.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48577 E=    -120.261851688479     steps=  112 RMS= 0.79916E-02 Markov E=    -120.797160475561     t=     2938.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48578 E=    -120.278032130269     steps=  114 RMS= 0.54939E-02 Markov E=    -120.797160475561     t=     2938.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48579 E=    -119.315790551285     steps=  173 RMS= 0.50791E-02 Markov E=    -120.797160475561     t=     2938.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48580 E=    -120.710583250562     steps=   96 RMS= 0.73736E-02 Markov E=    -120.797160475561     t=     2938.4
guidesymopt> initial guidesym value for identity orientation=    -20.08878486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12066579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65391653     iterations=    15 aa    -0.155412         1.03816         1.82607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12479227     iterations=    14 aa      2.81732        0.807670        0.774566    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12066579     iterations=     8 aa    -0.167267        -1.05770         1.07851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58409836     iterations=    10 aa      1.21113        0.132819         1.49290    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12066579     iterations=    12 aa      1.50981         1.50017       -0.454232E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19056221     iterations=    11 aa      1.60983       -0.705820         1.58158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37184648     iterations=     8 aa     0.729141        0.191317E-01    -1.31321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93554343     iterations=    12 aa     0.145879        -2.47352        0.154342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43277344     iterations=    11 aa     -3.03561        0.924148         1.05640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30974510     iterations=    12 aa    -0.591984E-01   -0.171506        0.472426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67456432     iterations=    12 aa      1.34165        -1.82170       -0.742555E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58409836     iterations=    12 aa     -1.99450        0.629416        0.523607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98935186     iterations=     9 aa     0.370571       -0.131888        0.561472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18535557     iterations=     8 aa     0.235571        -1.64282       -0.117363    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65391653     iterations=     9 aa      1.01619       -0.305743        -1.88431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19974742     iterations=     8 aa      1.60683        0.323740        0.191534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30974510     iterations=    14 aa      2.12831         2.06579       -0.612177E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12066579     iterations=    10 aa     0.415155        -1.15529         1.96592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58409836     iterations=    11 aa      1.14427       -0.150491         1.07211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67456432     iterations=    16 aa      1.51840        -1.67607        0.335777E-01
guidesymopt> BEST orientation guidesym value     -21.12066579     for aa     0.4151549498        -1.155291728         1.965918412     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7105833     RMS=    0.7373567564E-02
guidesymcheck> mean and sd:         0.3890684078        0.3477570787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5038563527        1.5038563527       -3.5518695852
guidesymcheck> mean and sd:         0.3888073611        0.3415100863 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7303396216        3.1126640447       -3.3792413121
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48581 E=    -119.021590176224     steps=  101 RMS= 0.68813E-02 Markov E=    -120.710583250562     t=     2938.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48582 E=    -120.977280389663     steps=   67 RMS= 0.56822E-02 Markov E=    -120.710583250562     t=     2938.5
guidesymopt> initial guidesym value for identity orientation=    -20.02251598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80457315    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80457315     iterations=    14 aa    -0.818663        -2.11822        0.482617    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80457315     iterations=    10 aa     -2.17179       -0.670683       -0.493308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67329947     iterations=     7 aa     0.518992        -2.16899       -0.523090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48794563     iterations=    13 aa     -1.64945        -2.26340        -1.40660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00600557     iterations=    16 aa    -0.933638        -1.10207         2.24622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30044231     iterations=    18 aa     -1.44133        0.501944       -0.744957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25818275     iterations=    10 aa     -1.85560        -2.72855        0.284286E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80457315     iterations=    13 aa    -0.826308E-01     1.03749         1.64793    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80457315     iterations=     7 aa     -1.08966        -1.96578        0.336430    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86624756     iterations=    15 aa      1.78788         1.19109       -0.266774    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86624756     iterations=    20 aa      1.00796        -1.06500         2.66352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49325800     iterations=     8 aa      1.18691        0.907650         2.41515    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86624756     iterations=    12 aa     -1.15504        0.762218        -2.48075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67329947     iterations=    14 aa      1.65943        -1.42375        0.181550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23318689     iterations=    11 aa     -1.96144        0.413138         1.77678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30044231     iterations=     9 aa     -1.34036       -0.686983        0.559338    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86624756     iterations=    13 aa      2.33323       -0.434495        -1.09743    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23407543     iterations=    10 aa      1.78646        0.841498        -2.06441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48794563     iterations=    17 aa    -0.584569        0.737422       -0.485886    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22822855     iterations=    11 aa    -0.560418        -1.37620        -1.23362    
guidesymopt> BEST orientation guidesym value     -20.86624756     for aa      2.333232439       -0.4344945514        -1.097431495     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9772804     RMS=    0.5682219639E-02
guidesymcheck> mean and sd:         0.4447515435        0.3764589266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8933490893        1.8933490893       -3.4357413938
guidesymcheck> mean and sd:         0.4330670580        0.3530202104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6092695652        2.7849523533       -3.5627855984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48583 E=    -120.230221493579     steps=   88 RMS= 0.78722E-02 Markov E=    -120.977280389663     t=     2938.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48584 E=    -120.998854658976     steps=   54 RMS= 0.74860E-02 Markov E=    -120.977280389663     t=     2938.6
guidesymopt> initial guidesym value for identity orientation=    -20.07097656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32868627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90180163     iterations=     9 aa     -2.94682        0.489664       -0.379872    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75112061     iterations=    15 aa     0.305840        0.895432        0.922514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26055664     iterations=    16 aa     -1.41336       -0.411406        0.195424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58557833     iterations=    13 aa    -0.188415E-01    -1.23462        -1.50437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51371061     iterations=    14 aa     0.364128       -0.723122         2.10157    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75112061     iterations=    13 aa     -2.11229       -0.813190       -0.407621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32868627     iterations=     8 aa    -0.216385        0.128330        -3.15691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19487163     iterations=     9 aa    -0.604369       -0.797077        -1.11644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58557833     iterations=    13 aa     -1.45149         1.43035       -0.511507E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00177331     iterations=    13 aa    -0.184737        -1.05358         1.06879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67752204     iterations=    19 aa    -0.824969        0.490008        0.625561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97241278     iterations=    11 aa     0.969720E-01   -0.447338        -1.13382    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00177331     iterations=     6 aa     -1.15012        0.834024        -2.53657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58557833     iterations=     6 aa      1.24397        0.574452         2.04813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26055664     iterations=    16 aa    -0.756458        -1.48277         1.48412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19487163     iterations=    12 aa     -1.04449       -0.476439        -2.00471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94830314     iterations=     7 aa      1.58399       -0.236114        0.661792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90180163     iterations=     7 aa     0.357410       -0.145956        -2.60986    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00177331     iterations=    19 aa      1.91604        0.983664       -0.393067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79753486     iterations=    10 aa      1.06764        0.488442        0.472533    
guidesymopt> BEST orientation guidesym value     -21.00177331     for aa     -1.150121076        0.8340244698        -2.536574483     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9988547     RMS=    0.7486024613E-02
guidesymcheck> mean and sd:         0.4063587956        0.3499891458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6747839406        1.6747839406       -3.5884167666
guidesymcheck> mean and sd:         0.4179468928        0.3582451619 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7687485697        3.0566754077       -3.5409913567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48585 E=    -119.954909793419     steps=   95 RMS= 0.72340E-02 Markov E=    -120.998854658976     t=     2938.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48586 E=    -120.490108889000     steps=   89 RMS= 0.56419E-02 Markov E=    -120.998854658976     t=     2938.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48587 E=    -120.861686435387     steps=   60 RMS= 0.69479E-02 Markov E=    -120.998854658976     t=     2938.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48588 E=    -119.331998105978     steps=   81 RMS= 0.69945E-02 Markov E=    -120.998854658976     t=     2938.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48589 E=    -120.347443144188     steps=   53 RMS= 0.52894E-02 Markov E=    -120.998854658976     t=     2938.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48590 E=    -120.607606260735     steps=  119 RMS= 0.65892E-02 Markov E=    -120.998854658976     t=     2939.0
guidesymopt> initial guidesym value for identity orientation=    -20.00871909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13686597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93985918     iterations=    10 aa     0.425905       -0.140871         1.01414    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81892877     iterations=    14 aa      1.63293         1.35322       -0.645424E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22361777     iterations=    12 aa     0.422118         2.33585       -0.861576    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52219288     iterations=    13 aa    -0.156050        0.943506       -0.998842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59387447     iterations=    11 aa     0.952738       -0.598198        0.338965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18638132     iterations=     7 aa     0.720978        -2.66477        0.867753    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81892877     iterations=    13 aa     -1.70769         2.08035         1.50552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13686597     iterations=    16 aa     0.161461       -0.110506         2.75044    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81892877     iterations=    18 aa    -0.928653         2.29381         1.29695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93918414     iterations=     8 aa     0.586702         1.89949        -1.88200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18638132     iterations=    10 aa      1.06410        -2.61256        0.925108    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33870539     iterations=    13 aa     0.315062         1.12807        -2.19982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13686597     iterations=     8 aa     0.134028       -0.123443         2.46317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67751598     iterations=    12 aa     0.917902        0.799367         1.00583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18638132     iterations=     9 aa      1.76250        -2.38004         1.00784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59387447     iterations=     9 aa      1.07808       -0.391092        0.717414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09858419     iterations=     6 aa      1.74734        0.426980         2.30328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13686597     iterations=    12 aa      2.39750        -2.08425       -0.211371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59601844     iterations=    24 aa     -1.64284        -1.54135        0.315593E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03508962     iterations=     9 aa    -0.358167        0.378524        0.414285    
guidesymopt> BEST orientation guidesym value     -20.81892877     for aa    -0.9286527708         2.293805176         1.296950642     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6076063     RMS=    0.6589244600E-02
guidesymcheck> mean and sd:         0.4001859123        0.2950639121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4095204433        0.3411765869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7360509368        2.6138528891       -3.6105502983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48591 E=    -118.427194217430     steps=  121 RMS= 0.77772E-02 Markov E=    -120.607606260735     t=     2939.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48592 E=    -120.545804623738     steps=   79 RMS= 0.78774E-02 Markov E=    -120.607606260735     t=     2939.1
guidesymopt> initial guidesym value for identity orientation=    -19.91069550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48444025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64087248     iterations=     8 aa      2.15913        0.896482       -0.678331    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64087248     iterations=     8 aa     0.853227       -0.842567         2.41335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10097349     iterations=    13 aa     0.834298        -1.73778        -1.59119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56165870     iterations=     7 aa      2.22152        0.597159E-01   -0.832442    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64087248     iterations=    25 aa      1.45396         1.71771       -0.185234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48444025     iterations=    12 aa      1.15622         1.12488         2.57101    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77585682     iterations=    10 aa     -2.78476       -0.202793        0.443056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41591674     iterations=    19 aa      1.00449       -0.523091        -2.24989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48444025     iterations=     9 aa     0.449720         2.23703        -1.22704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48444025     iterations=    17 aa      1.06684       -0.409044        0.660173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46809247     iterations=     8 aa     0.192112       -0.677626         1.77644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19110421     iterations=    20 aa      1.07240         1.30027        -1.40387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46809247     iterations=    17 aa      2.12468         1.41368       -0.268049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61395374     iterations=    10 aa      2.33305        -1.30497        -1.34550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35713468     iterations=    15 aa     0.788634        0.386564       -0.177009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43453092     iterations=     9 aa      2.25808         1.36363         1.20119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43453092     iterations=    13 aa      2.32486       -0.278758        0.647271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73871195     iterations=    10 aa     0.679576         2.15523         1.45103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95640654     iterations=     7 aa    -0.282013        -2.67604       -0.441969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41591674     iterations=    14 aa     -2.09962       -0.896106       -0.362018    
guidesymopt> BEST orientation guidesym value     -20.64087248     for aa     0.8532269839       -0.8425671215         2.413345692     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5458046     RMS=    0.7877414808E-02
guidesymcheck> mean and sd:         0.4487740963        0.3760091492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7797810258        1.7797810258       -3.6998180031
guidesymcheck> mean and sd:         0.4827902743        0.4597565943 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.4653753841        3.0053211639       -3.5526310710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48593 E=    -119.495543410446     steps=   76 RMS= 0.70660E-02 Markov E=    -120.545804623738     t=     2939.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48594 E=    -118.706424947830     steps=   88 RMS= 0.74400E-02 Markov E=    -120.545804623738     t=     2939.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48595 E=    -120.432386425407     steps=   76 RMS= 0.75019E-02 Markov E=    -120.545804623738     t=     2939.3
guidesymopt> initial guidesym value for identity orientation=    -19.96883882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70567999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44743826     iterations=    19 aa    -0.792687E-01    0.934439        -1.15018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49022609     iterations=    21 aa     0.906964        0.200356       -0.933384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93163344     iterations=     9 aa     0.793260         1.15416       -0.916241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97126130     iterations=     8 aa     -1.33829        0.807334       -0.209374E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70567999     iterations=    12 aa     0.148583         2.23010        0.793522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44743826     iterations=    11 aa    -0.920167        0.207626         1.20318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11013526     iterations=     9 aa     -1.75697        -2.26452       -0.733141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19091394     iterations=     7 aa     0.684216         1.47146       -0.888241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69070000     iterations=    14 aa     0.544097       -0.963376         2.01294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02027397     iterations=     7 aa    -0.765355       -0.664154        -1.40872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93163344     iterations=     8 aa     0.820492         1.14098       -0.951470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32184620     iterations=    22 aa      2.33771        0.794562E-01    0.695469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44743826     iterations=    10 aa     0.591126        -2.22549       -0.465927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69070000     iterations=    21 aa     0.958002       -0.847478         2.58904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61946311     iterations=    12 aa      1.23106        0.111011         1.43781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10245470     iterations=    10 aa     -1.33079        0.870770        -1.07107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32184620     iterations=    15 aa    -0.987318       -0.378182         1.83158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49022609     iterations=     7 aa     0.796644        0.419329       -0.437115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69070000     iterations=    19 aa      2.36259        0.364580       -0.866588    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70567999     iterations=    18 aa     0.987690        -1.08652         2.62587    
guidesymopt> BEST orientation guidesym value     -20.70567999     for aa      1.948823782        0.9221669827       -0.4369484134     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4323864     RMS=    0.7501910174E-02
guidesymcheck> mean and sd:         0.4251909430        0.3142595873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4158072758        1.4158072758       -3.5990784637
guidesymcheck> mean and sd:         0.4353124891        0.3224515847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48596 E=    -120.693096666942     steps=   92 RMS= 0.74703E-02 Markov E=    -120.432386425407     t=     2939.4
guidesymopt> initial guidesym value for identity orientation=    -20.20871390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57056123    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57056123     iterations=    10 aa    -0.489900        0.739508       -0.105745    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57056123     iterations=    14 aa     -1.05119       -0.986492         3.01703    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70797643     iterations=    11 aa     0.661230        0.540933       -0.663132E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13841927     iterations=     9 aa      1.31755       -0.922284       -0.402560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35410870     iterations=    15 aa     -1.12657         1.26154        -1.21658    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70797643     iterations=    17 aa     0.465118        0.729293        0.529073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40278359     iterations=     6 aa      1.67287       -0.782342         1.44529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34891870     iterations=     9 aa     -1.15654         1.25415         1.09085    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02962511     iterations=    11 aa    -0.509517       -0.825232       -0.989658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57056123     iterations=     8 aa    -0.860633        0.350092         1.01062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97331819     iterations=     8 aa     -1.68019        0.294359       -0.804139    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92981053     iterations=    13 aa      1.87574         1.29319       -0.407658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68193176     iterations=    17 aa     0.434532         2.25945        -1.11037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51233589     iterations=    11 aa    -0.998602       -0.657311E-01     1.26441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35410870     iterations=     9 aa     0.696444        -1.76722        -1.69427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68193176     iterations=    13 aa     -1.76621         1.11978        0.283101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12363620     iterations=     7 aa     -1.15347         1.67474         2.06073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40278359     iterations=     7 aa    -0.675725        -1.55732       -0.869337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70797643     iterations=    19 aa      1.12675        -2.41550         1.16418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68193176     iterations=    20 aa    -0.655903         2.02416       -0.555161    
guidesymopt> BEST orientation guidesym value     -20.92981053     for aa      1.875735275         1.293190755       -0.4076583116     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6930967     RMS=    0.7470344352E-02
guidesymcheck> mean and sd:         0.4241438142        0.3377355903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4717752657        0.4079811940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8451497427        2.5076515935       -3.6879091440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48597 E=    -120.694446767441     steps=   53 RMS= 0.76651E-02 Markov E=    -120.693096666942     t=     2939.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48598 E=    -120.241052471521     steps=   75 RMS= 0.68403E-02 Markov E=    -120.694446767441     t=     2939.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48599 E=    -120.692580749338     steps=   65 RMS= 0.77415E-02 Markov E=    -120.694446767441     t=     2939.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48600 E=    -120.543424664609     steps=   67 RMS= 0.69756E-02 Markov E=    -120.692580749338     t=     2939.6
guidesymopt> initial guidesym value for identity orientation=    -20.24835701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25306568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45907698     iterations=    10 aa     -1.27143        -1.31278        -1.38146    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45907698     iterations=     9 aa      1.61595       -0.854379         1.38254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89638136     iterations=     7 aa    -0.750835       -0.763681       -0.843425E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51423234     iterations=    10 aa    -0.553103        0.648449        0.228764E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63709458     iterations=    15 aa     -1.46478        -1.76434        0.163004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95248554     iterations=    17 aa      1.19958       -0.729790         2.92305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60245707     iterations=    18 aa     0.768703       -0.159570        -1.77126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12025437     iterations=    12 aa      2.77117       -0.427595         1.00175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36849121     iterations=    16 aa     -2.20762        0.266950        -1.34317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60245707     iterations=    16 aa     0.539407        0.416459       -0.123179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89638136     iterations=     8 aa     0.770262        -1.17944         2.29417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47492366     iterations=    17 aa     0.813511        0.932051        -2.10770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45907698     iterations=     9 aa    -0.389132E-01     1.51785       -0.210577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07857975     iterations=    11 aa     0.914766         1.21720        0.239048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78968076     iterations=     7 aa      2.28065        0.421554       -0.509063    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95248554     iterations=    18 aa     0.188520E-02     2.32834        0.632259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51423234     iterations=    16 aa     0.354702        -2.32729       -0.551997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47492366     iterations=     9 aa      1.98513        -1.04277        0.717418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47492366     iterations=    11 aa      1.52728        -1.54719        0.375215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25306568     iterations=     6 aa     -2.82064         1.42025       -0.956873E-02
guidesymopt> BEST orientation guidesym value     -20.95248554     for aa      1.199581660       -0.7297900427         2.923052875     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5434247     RMS=    0.6975641780E-02
guidesymcheck> mean and sd:         0.4702569713        0.4081025875 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8041093875        1.8041093875       -3.8314735798
guidesymcheck> mean and sd:         0.4402020906        0.3873527604 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8290317302        2.0630070331       -2.1948214425
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48601 E=    -120.357283217886     steps=   72 RMS= 0.59602E-02 Markov E=    -120.543424664609     t=     2939.6
guidesymopt> initial guidesym value for identity orientation=    -20.49608981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53927778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69497016     iterations=    24 aa     0.450918         2.27525        -1.07066    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79884861     iterations=    12 aa    -0.340807        0.966929         2.23475    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79884861     iterations=    16 aa     0.214966        0.829279         1.14134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99826560     iterations=    14 aa     0.565262         2.76805        -1.24416    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44776657     iterations=     7 aa     0.561575E-01   -0.423401         1.56021    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12895944     iterations=    17 aa     -1.81609         1.91352         1.33246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79884861     iterations=    19 aa    -0.252542         3.40858        -1.17344    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79884861     iterations=    13 aa      1.87514        -2.19361         1.23303    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12895944     iterations=     9 aa     -1.06914         2.20665         1.10241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41468957     iterations=    11 aa     -1.91262       -0.650122       -0.831862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79884861     iterations=    23 aa    -0.182372        0.950449         1.96339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47180347     iterations=     9 aa      1.66086       -0.811040         1.46332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11594600     iterations=    14 aa     0.901067         1.87817        0.338725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70012845     iterations=    24 aa     0.700779       -0.662669        0.206827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36987847     iterations=     9 aa    -0.624772       -0.916417        -1.87550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79884861     iterations=    12 aa    -0.788727        0.937949         2.86796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41468957     iterations=     8 aa     0.615994         1.04959        0.138255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70012845     iterations=    12 aa     0.790824         2.29709        -1.08946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69497016     iterations=    16 aa      1.20986        0.436600         2.07818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70012845     iterations=    19 aa     0.653051       -0.707575        0.815300E-01
guidesymopt> BEST orientation guidesym value     -21.12895944     for aa     -1.816085134         1.913521031         1.332456925     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3572832     RMS=    0.5960150418E-02
guidesymcheck> mean and sd:         0.4490278897        0.4246065117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0795401012        2.0795401012       -3.0352617571
guidesymcheck> mean and sd:         0.4279995156        0.3620194523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6123302218        2.0652948489       -3.4650645664
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48602 E=    -120.229080714469     steps=   88 RMS= 0.64799E-02 Markov E=    -120.357283217886     t=     2939.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48603 E=    -120.028344473968     steps=   81 RMS= 0.74914E-02 Markov E=    -120.357283217886     t=     2939.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48604 E=    -120.357446425376     steps=   56 RMS= 0.67270E-02 Markov E=    -120.357283217886     t=     2939.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48605 E=    -119.524318480312     steps=   87 RMS= 0.77972E-02 Markov E=    -120.357446425376     t=     2939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48606 E=    -120.062429147662     steps=   63 RMS= 0.77347E-02 Markov E=    -120.357446425376     t=     2939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48607 E=    -119.942253897743     steps=   76 RMS= 0.77417E-02 Markov E=    -120.357446425376     t=     2939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48608 E=    -119.258667065424     steps=  133 RMS= 0.70803E-02 Markov E=    -120.357446425376     t=     2940.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48609 E=    -120.024559773673     steps=  145 RMS= 0.71017E-02 Markov E=    -120.357446425376     t=     2940.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48610 E=    -117.896753252210     steps=   73 RMS= 0.50391E-02 Markov E=    -120.357446425376     t=     2940.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48611 E=    -120.170794779108     steps=   97 RMS= 0.72070E-02 Markov E=    -120.357446425376     t=     2940.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48612 E=    -120.358267298984     steps=   59 RMS= 0.78392E-02 Markov E=    -120.357446425376     t=     2940.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48613 E=    -118.443649981752     steps=   85 RMS= 0.65564E-02 Markov E=    -120.358267298984     t=     2940.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48614 E=    -119.733550453986     steps=   60 RMS= 0.76172E-02 Markov E=    -120.358267298984     t=     2940.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48615 E=    -119.544719375357     steps=   98 RMS= 0.75662E-02 Markov E=    -120.358267298984     t=     2940.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48616 E=    -118.382571465809     steps=  110 RMS= 0.75160E-02 Markov E=    -120.358267298984     t=     2940.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48617 E=    -120.462766078370     steps=  106 RMS= 0.67210E-02 Markov E=    -120.358267298984     t=     2940.5
guidesymopt> initial guidesym value for identity orientation=    -20.34393367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40830152    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74955530     iterations=    10 aa      1.32784         2.16455        -1.43346    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22728080     iterations=    10 aa    -0.816077         2.18394         1.21965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92486537     iterations=     9 aa      1.35956       -0.476097       -0.979608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10105342     iterations=    16 aa    -0.594999E-01    0.453610       -0.948307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90799563     iterations=    13 aa    -0.252105        0.905125       -0.966180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90799563     iterations=     9 aa      1.87743        -1.23992        0.211205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41404003     iterations=     9 aa     -1.38282        0.421487       -0.486884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41404003     iterations=    12 aa     0.806637        -1.88462        -1.63267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31764374     iterations=    17 aa     -1.60383        0.200499        0.513947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58662090     iterations=    16 aa     -2.00338       -0.480138       -0.981728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90799563     iterations=     7 aa    -0.713155        0.552599        0.223514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90799563     iterations=    10 aa     0.512255         1.04409        -2.28254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74955530     iterations=    15 aa     -2.09010        -1.51985         1.47660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87923930     iterations=    14 aa     -2.44973         1.14632        -1.00165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52913354     iterations=     9 aa    -0.140155E-01   -0.499116        0.941624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73506047     iterations=    10 aa    -0.768695         2.05213       -0.404444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90799563     iterations=    17 aa    -0.598788        -2.41425        -1.03318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61507606     iterations=     9 aa     0.224905        0.977689         1.60526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41404003     iterations=     5 aa    -0.505302        -1.74902         2.01898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40830152     iterations=     8 aa     0.541559         2.97749        0.698476E-01
guidesymopt> BEST orientation guidesym value     -21.22728080     for aa    -0.8160774744         2.183936663         1.219653542     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4627661     RMS=    0.6721006393E-02
guidesymcheck> mean and sd:         0.4075301751        0.3573809483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.1074928223        2.1074928223       -3.2937699020
guidesymcheck> mean and sd:         0.3803164478        0.2834747635 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48618 E=    -120.478620637764     steps=   60 RMS= 0.52402E-02 Markov E=    -120.462766078370     t=     2940.6
guidesymopt> initial guidesym value for identity orientation=    -20.36593587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38421584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09020200     iterations=     9 aa     0.100964        -1.13131        -2.40008    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39677268     iterations=     8 aa      2.20697       -0.118150        -2.23317    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24093770     iterations=    11 aa     0.479843        -1.19524         1.95433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72547401     iterations=    13 aa     -2.44004        0.825202       -0.937588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72547401     iterations=     9 aa     0.900528       -0.208717        -1.75977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81629983     iterations=    12 aa     0.297988       -0.938064       -0.753058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07381639     iterations=    13 aa     0.611675       -0.148929         1.63621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41223165     iterations=    11 aa     0.100253        -3.23500       -0.141894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23767174     iterations=    13 aa    -0.940733        -2.36562       -0.413961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23767174     iterations=     9 aa    -0.800770        0.197738         2.29644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81629983     iterations=    19 aa     -1.97159        -2.08467         1.48460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38421584     iterations=    12 aa      2.49947        -1.85018        0.768461E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41223165     iterations=     7 aa    -0.106710       -0.789124E-01   -0.472000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82014026     iterations=     9 aa    -0.685038        0.688738       -0.466029E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47175220     iterations=    13 aa     -1.27748        -1.29204         1.44597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72547401     iterations=    12 aa     0.903922       -0.268299        -1.87183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49576499     iterations=     8 aa     -1.77585        0.472597         1.77416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43237220     iterations=    10 aa     -1.36841        0.509465       -0.623227    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24093770     iterations=    10 aa    -0.852089       -0.646304       -0.365299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82014026     iterations=    18 aa     0.114807         1.10291        -1.66087    
guidesymopt> BEST orientation guidesym value     -21.24093770     for aa     0.4798429680        -1.195237270         1.954332454     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4786206     RMS=    0.5240233535E-02
guidesymcheck> mean and sd:         0.3903643743        0.2905163850 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4028141049        0.3183159502 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4441029759        2.5403418630       -3.1644404236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48619 E=    -120.400715593092     steps=   66 RMS= 0.64686E-02 Markov E=    -120.478620637764     t=     2940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48620 E=    -118.950415079063     steps=   80 RMS= 0.63400E-02 Markov E=    -120.478620637764     t=     2940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48621 E=    -118.950106141796     steps=   72 RMS= 0.68549E-02 Markov E=    -120.478620637764     t=     2940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48622 E=    -119.918863217681     steps=   97 RMS= 0.58539E-02 Markov E=    -120.478620637764     t=     2940.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48623 E=    -118.743174495196     steps=  123 RMS= 0.66292E-02 Markov E=    -120.478620637764     t=     2940.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48624 E=    -119.775001669397     steps=  111 RMS= 0.57365E-02 Markov E=    -120.478620637764     t=     2940.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48625 E=    -119.865133217240     steps=   67 RMS= 0.65389E-02 Markov E=    -120.478620637764     t=     2941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48626 E=    -120.303826389723     steps=   67 RMS= 0.78238E-02 Markov E=    -120.478620637764     t=     2941.0
guidesymopt> initial guidesym value for identity orientation=    -20.28686004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30975450    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34657313     iterations=    14 aa      1.68604        0.301720        0.332859    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37156168     iterations=    12 aa    -0.531745        -1.54294       -0.469154    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72202998     iterations=     9 aa     0.818304        0.385972        0.440292E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34657313     iterations=     9 aa      1.48652         1.00875        0.944147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69506308     iterations=     9 aa     0.250146         1.11010        -1.84852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30975450     iterations=    14 aa     0.378108E-02    0.433277E-01   -0.826355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12273707     iterations=    14 aa    -0.386343        0.546176        0.911711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12273707     iterations=    11 aa    -0.481504        -2.47199       -0.276838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39867858     iterations=     7 aa     -1.23005        -1.33069         1.46511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15416019     iterations=    12 aa    -0.815707       -0.526315       -0.750845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01952383     iterations=     9 aa      2.87471       -0.204978E-01    0.410605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35034035     iterations=    11 aa     -2.05676         2.32757        0.252039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05797483     iterations=     8 aa      2.14744       -0.137081       -0.197658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74971999     iterations=    14 aa     0.657189        0.176136       -0.901384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53350078     iterations=    17 aa     -1.61801        0.678067         1.59724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69506308     iterations=    13 aa     0.291929         1.11388        -1.90962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53350078     iterations=     8 aa      1.60702       -0.879047         1.37800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38322570     iterations=    16 aa     0.339507         1.19713        0.556264    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69506308     iterations=    13 aa     -2.40831        -1.69147        -1.51458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53350078     iterations=    15 aa      1.63860       -0.844391         1.41211    
guidesymopt> BEST orientation guidesym value     -21.15416019     for aa    -0.8157071723       -0.5263152991       -0.7508450007     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3038264     RMS=    0.7823813366E-02
guidesymcheck> mean and sd:         0.4621151755        0.4493943595 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.1213316915        2.1213316915       -3.2173885673
guidesymcheck> mean and sd:         0.4368851036        0.4344850889 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.1930905088        2.5363327852       -3.0488866542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48627 E=    -118.705831548396     steps=  112 RMS= 0.74672E-02 Markov E=    -120.303826389723     t=     2941.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48628 E=    -119.256988830202     steps=  144 RMS= 0.60753E-02 Markov E=    -120.303826389723     t=     2941.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48629 E=    -120.478254643170     steps=   66 RMS= 0.77325E-02 Markov E=    -120.303826389723     t=     2941.2
guidesymopt> initial guidesym value for identity orientation=    -20.37083084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43420699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83323580     iterations=    11 aa      1.00027         1.06521        -2.76798    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25673140     iterations=    12 aa      2.13676        -1.53799        -1.53510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80516097     iterations=    15 aa     -2.39032       -0.442538         1.09467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49579841     iterations=    11 aa      1.75381       -0.676216         1.57067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80516097     iterations=     9 aa    -0.302853        -1.08536        -1.79970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83323580     iterations=    10 aa    -0.434964E-01     1.06599        -1.40616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12133696     iterations=     6 aa    -0.118490         1.83688       -0.568793    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39491847     iterations=     8 aa      1.08455        -1.63120        -1.43668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43420699     iterations=    16 aa     -3.14060        0.635500        0.192376    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25673140     iterations=    12 aa      2.29649       -0.329246        -1.14044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39491847     iterations=     8 aa     -1.38678        0.419478       -0.524329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80516097     iterations=    12 aa     0.820437       -0.528099        0.520291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43420699     iterations=    15 aa     0.121537       -0.152605         2.77624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80516097     iterations=     7 aa     0.261987         2.32223       -0.900630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43420699     iterations=    12 aa    -0.167025        0.602485E-01    -2.39213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80516097     iterations=    11 aa     -1.76693         1.29250        0.253108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80516097     iterations=    12 aa     0.521636       -0.814041       -0.269754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40180548     iterations=    18 aa     0.594597         1.09919        0.133999    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25673140     iterations=     9 aa      1.85489         1.00818       -0.430830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41480216     iterations=    10 aa     -1.67246       -0.793217        -1.60750    
guidesymopt> BEST orientation guidesym value     -21.25673140     for aa      1.854894840         1.008178048       -0.4308299463     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4782546     RMS=    0.7732455814E-02
guidesymcheck> mean and sd:         0.4020259786        0.3134397751 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3914101634        0.3053991581 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.3214247456        2.5096119478       -3.1496030862
      16        1.3228019339        2.2057610767       -3.1782989144
guidesymcheck> suggest replacing atom       16 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48630 E=     -119.3977156531 steps=   77 RMS= 0.55733E-02                               t=     2941.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48631 E=     -120.3091484393 steps=   80 RMS= 0.68233E-02                               t=     2941.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48632 E=    -118.586303216628     steps=  155 RMS= 0.72056E-02 Markov E=    -120.478254643170     t=     2941.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48633 E=    -120.283842281252     steps=   78 RMS= 0.73408E-02 Markov E=    -120.478254643170     t=     2941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48634 E=    -120.205712481042     steps=   85 RMS= 0.72699E-02 Markov E=    -120.478254643170     t=     2941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48635 E=    -119.254423638021     steps=  110 RMS= 0.71413E-02 Markov E=    -120.478254643170     t=     2941.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48636 E=    -119.892919295087     steps=   60 RMS= 0.75960E-02 Markov E=    -120.478254643170     t=     2941.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48637 E=    -120.478481290285     steps=   59 RMS= 0.68568E-02 Markov E=    -120.478254643170     t=     2941.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48638 E=    -120.478442102704     steps=   53 RMS= 0.77817E-02 Markov E=    -120.478481290285     t=     2941.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48639 E=    -120.477565499333     steps=   76 RMS= 0.73704E-02 Markov E=    -120.478442102704     t=     2941.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48640 E=    -119.829602424241     steps=   88 RMS= 0.70432E-02 Markov E=    -120.477565499333     t=     2941.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48641 E=    -119.620167066717     steps=   81 RMS= 0.79440E-02 Markov E=    -120.477565499333     t=     2941.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48642 E=    -120.479028930270     steps=  130 RMS= 0.79609E-02 Markov E=    -120.477565499333     t=     2941.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48643 E=    -119.084444294702     steps=  125 RMS= 0.75036E-02 Markov E=    -120.479028930270     t=     2942.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48644 E=    -120.419181351214     steps=  119 RMS= 0.54764E-02 Markov E=    -120.479028930270     t=     2942.1
guidesymopt> initial guidesym value for identity orientation=    -20.05780678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71159427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43695457     iterations=     5 aa     -1.26798         1.09382         2.30706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36624758     iterations=    15 aa     -2.54409        0.240851        -2.33757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47339102     iterations=    15 aa      1.82578        -1.40853        -1.55539    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08360226     iterations=    13 aa    -0.165719        -1.08458        0.997148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73395259     iterations=    13 aa     -1.44124       -0.918026        -3.18766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36624758     iterations=    20 aa     0.789028         1.39601        -1.03963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36624758     iterations=    16 aa      2.29886        0.138753E-01    -2.42116    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08360226     iterations=     8 aa     -1.22131        0.199647        -1.83828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71159427     iterations=    11 aa     -1.04368       -0.748831         2.44711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73395259     iterations=    15 aa     -2.17166        0.553239        0.541113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47339102     iterations=     9 aa    -0.952101         2.20050         1.66995    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08360226     iterations=    11 aa     0.961126         1.87522        0.277001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47339102     iterations=     9 aa     0.178661        -1.46992         1.85344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14917308     iterations=    10 aa    -0.880358         1.67407        -1.45571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73395259     iterations=    12 aa     -2.02205        0.893050        0.358979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71159427     iterations=    17 aa     0.838568         1.08768        -2.66840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36624758     iterations=    21 aa    -0.787790E-01    -1.63777       -0.290748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06105189     iterations=    16 aa     0.936571        -1.83197        -1.56537    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08360226     iterations=    10 aa    -0.563973       -0.885096        0.247021    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08360226     iterations=    26 aa      1.34960        -2.84323        -1.65479    
guidesymopt> BEST orientation guidesym value     -21.08360226     for aa      1.349603833        -2.843225135        -1.654794259     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4191814     RMS=    0.5476414198E-02
guidesymcheck> mean and sd:         0.4350188302        0.4157093852 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.0159225784        2.0159225784       -3.1368823056
      51        2.0873963216        2.0873963216       -3.2266618161
guidesymcheck> suggest replacing atom       51 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48645 E=     -119.7928647893 steps=   80 RMS= 0.67787E-02                               t=     2942.1
guidesymcheck> suggest replacing atom       55 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48646 E=     -119.7620206237 steps=   55 RMS= 0.56293E-02                               t=     2942.2
guidesymcheck> mean and sd:         0.3864766897        0.2871344561 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48647 E=    -118.570728998792     steps=  120 RMS= 0.76167E-02 Markov E=    -120.419181351214     t=     2942.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48648 E=    -120.004203559182     steps=  112 RMS= 0.70723E-02 Markov E=    -120.419181351214     t=     2942.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48649 E=    -119.855888066678     steps=   85 RMS= 0.72238E-02 Markov E=    -120.419181351214     t=     2942.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48650 E=    -119.500781963400     steps=  122 RMS= 0.74883E-02 Markov E=    -120.419181351214     t=     2942.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48651 E=    -119.919801279512     steps=   60 RMS= 0.60563E-02 Markov E=    -120.419181351214     t=     2942.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48652 E=    -119.974784545033     steps=  125 RMS= 0.49696E-02 Markov E=    -120.419181351214     t=     2942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48653 E=    -119.569870723109     steps=   86 RMS= 0.60606E-02 Markov E=    -120.419181351214     t=     2942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48654 E=    -119.789822371350     steps=   67 RMS= 0.71595E-02 Markov E=    -120.419181351214     t=     2942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48655 E=    -119.534178559649     steps=   62 RMS= 0.58882E-02 Markov E=    -120.419181351214     t=     2942.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48656 E=    -120.417092490979     steps=   68 RMS= 0.78043E-02 Markov E=    -120.419181351214     t=     2942.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48657 E=    -119.334995558069     steps=  105 RMS= 0.74036E-02 Markov E=    -120.417092490979     t=     2942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48658 E=    -119.389813076986     steps=   99 RMS= 0.66993E-02 Markov E=    -120.417092490979     t=     2942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48659 E=    -119.864159072868     steps=   66 RMS= 0.67833E-02 Markov E=    -120.417092490979     t=     2942.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48660 E=    -120.301948551547     steps=   70 RMS= 0.67978E-02 Markov E=    -120.417092490979     t=     2942.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48661 E=    -120.378249312895     steps=   89 RMS= 0.41102E-02 Markov E=    -120.417092490979     t=     2943.0
guidesymopt> initial guidesym value for identity orientation=    -19.92845689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99226453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98197610     iterations=    12 aa      2.08513        0.790750       -0.654892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67480654     iterations=    23 aa     -1.72425         1.36136        0.715747E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67480654     iterations=    13 aa      2.07959         1.96938        -1.46025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65217521     iterations=     9 aa    -0.856764        0.509006        0.199112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67480654     iterations=    18 aa     -1.06449         1.95029       -0.378047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98197610     iterations=    10 aa     -1.43635         2.07331         1.28341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76522119     iterations=    13 aa    -0.439637         1.01625         2.01990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67480654     iterations=    13 aa     0.905072         2.37167        -1.21174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30004358     iterations=     9 aa     -1.86341       -0.726555        -1.95365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76522119     iterations=    10 aa      1.04053       -0.417133E-01    -1.69311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11725515     iterations=     8 aa     0.823710         2.87818        0.109874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76522119     iterations=    10 aa      1.05908       -0.121266        -1.82625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98197610     iterations=    10 aa    -0.915022       -0.458326       -0.869041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76522119     iterations=    10 aa     -2.15928       -0.780006       -0.568844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98197610     iterations=     9 aa      1.83681         1.18224       -0.422505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98197610     iterations=    15 aa     -1.07365       -0.172863        -1.41977    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99226453     iterations=    19 aa      1.57753         1.39772       -0.126262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67480654     iterations=    14 aa     -1.03629         1.96808       -0.394458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33805902     iterations=    12 aa      1.26775        0.429682        -1.22646    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99226453     iterations=    13 aa      1.85991         1.03584       -0.384331    
guidesymopt> BEST orientation guidesym value     -20.99226453     for aa     0.6633949530E-01     2.222054826        0.8269075239     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3782493     RMS=    0.4110156838E-02
guidesymcheck> mean and sd:         0.4175812653        0.3362096083 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7021973534        1.7021973534       -3.0830584024
guidesymcheck> mean and sd:         0.3849061105        0.2693790589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48662 E=    -119.703362408462     steps=   96 RMS= 0.63939E-02 Markov E=    -120.378249312895     t=     2943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48663 E=    -118.887944595335     steps=   72 RMS= 0.66939E-02 Markov E=    -120.378249312895     t=     2943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48664 E=    -119.450250041508     steps=   70 RMS= 0.79700E-02 Markov E=    -120.378249312895     t=     2943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48665 E=    -119.265206161468     steps=  115 RMS= 0.72444E-02 Markov E=    -120.378249312895     t=     2943.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48666 E=    -120.232416922257     steps=   82 RMS= 0.65663E-02 Markov E=    -120.378249312895     t=     2943.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48667 E=    -120.112202788077     steps=   65 RMS= 0.59783E-02 Markov E=    -120.378249312895     t=     2943.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48668 E=    -119.591317280088     steps=   89 RMS= 0.55763E-02 Markov E=    -120.378249312895     t=     2943.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48669 E=    -119.841313134038     steps=   56 RMS= 0.78358E-02 Markov E=    -120.378249312895     t=     2943.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48670 E=    -120.368583376654     steps=   57 RMS= 0.69116E-02 Markov E=    -120.378249312895     t=     2943.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48671 E=    -119.178659434105     steps=   77 RMS= 0.66403E-02 Markov E=    -120.378249312895     t=     2943.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48672 E=    -119.887525174268     steps=  134 RMS= 0.79222E-02 Markov E=    -120.378249312895     t=     2943.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48673 E=    -119.704983185588     steps=   74 RMS= 0.63685E-02 Markov E=    -120.378249312895     t=     2943.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48674 E=    -119.306530530652     steps=   98 RMS= 0.68628E-02 Markov E=    -120.378249312895     t=     2943.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48675 E=    -118.641039321841     steps=   86 RMS= 0.74120E-02 Markov E=    -120.378249312895     t=     2943.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48676 E=    -119.024689809141     steps=   97 RMS= 0.76170E-02 Markov E=    -120.378249312895     t=     2943.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48677 E=    -118.911261367604     steps=  109 RMS= 0.65624E-02 Markov E=    -120.378249312895     t=     2943.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48678 E=    -119.822175763767     steps=  102 RMS= 0.76088E-02 Markov E=    -120.378249312895     t=     2943.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48679 E=    -119.045682752296     steps=   90 RMS= 0.78607E-02 Markov E=    -120.378249312895     t=     2943.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48680 E=    -118.402347605910     steps=   96 RMS= 0.76687E-02 Markov E=    -120.378249312895     t=     2944.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48681 E=    -120.283216870900     steps=   91 RMS= 0.69927E-02 Markov E=    -120.378249312895     t=     2944.0
guidesymopt> initial guidesym value for identity orientation=    -19.87688298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72507604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45871180     iterations=     8 aa     -2.28773       -0.153165E-02     2.05287    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73956094     iterations=    20 aa      1.01403       -0.926763E-02     1.35630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62971017     iterations=     7 aa     -1.09026       -0.128875         1.38214    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73956094     iterations=    11 aa     0.154091       -0.987271        -1.23762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72507604     iterations=     8 aa     -2.39248         1.06527        -1.30313    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96019125     iterations=     9 aa    -0.853140       -0.632167       -0.321795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62971017     iterations=    11 aa    -0.991857       -0.985225         2.52540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62971017     iterations=     8 aa    -0.645658        0.777726       -0.429139    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96019125     iterations=    11 aa      1.10127         1.78128        0.244685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87532445     iterations=    11 aa      1.06022        0.899362E-01     2.71364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45871180     iterations=    11 aa     -1.43437         1.15682         1.23364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66605033     iterations=    23 aa    -0.172719        0.924282       -0.947544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80971587     iterations=    11 aa     -1.44516        0.826195       -0.146176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73956094     iterations=    15 aa      1.03369        0.715495         2.44422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87532445     iterations=    10 aa     0.983487       -0.679071E-01     2.43757    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96019125     iterations=    11 aa    -0.342687        -1.03262        0.785233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73956094     iterations=    26 aa     -2.29748        0.215822        0.702265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72507604     iterations=    16 aa    -0.778013         3.37714        -1.37305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62971017     iterations=    15 aa     -1.04183       -0.814454         2.33065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72507604     iterations=    10 aa    -0.103029        -2.27812        0.671804    
guidesymopt> BEST orientation guidesym value     -20.96019125     for aa      1.101266575         1.781279633        0.2446853113     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2832169     RMS=    0.6992718451E-02
guidesymcheck> mean and sd:         0.4315386623        0.3555551978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6916218274        1.6916218274       -2.9899738801
guidesymcheck> mean and sd:         0.4184322739        0.3345833525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7468315352        3.0868273709       -3.5495675788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48682 E=    -119.170401717211     steps=   71 RMS= 0.72601E-02 Markov E=    -120.283216870900     t=     2944.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48683 E=    -119.364363261878     steps=   68 RMS= 0.79740E-02 Markov E=    -120.283216870900     t=     2944.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48684 E=    -120.284382633417     steps=   64 RMS= 0.77038E-02 Markov E=    -120.283216870900     t=     2944.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48685 E=    -120.285095513822     steps=   83 RMS= 0.70222E-02 Markov E=    -120.284382633417     t=     2944.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48686 E=    -120.285226551264     steps=   66 RMS= 0.51896E-02 Markov E=    -120.285095513822     t=     2944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48687 E=    -119.659711818393     steps=   99 RMS= 0.59445E-02 Markov E=    -120.285226551264     t=     2944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48688 E=    -120.259360697336     steps=   53 RMS= 0.77844E-02 Markov E=    -120.285226551264     t=     2944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48689 E=    -120.493356927216     steps=  134 RMS= 0.73077E-02 Markov E=    -120.285226551264     t=     2944.4
guidesymopt> initial guidesym value for identity orientation=    -19.81046011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79894340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29520529     iterations=     9 aa     0.934233       -0.655602        -2.66072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53879273     iterations=    11 aa    -0.493360       -0.746783        0.664797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19177355     iterations=     9 aa      1.54705        0.499436        0.631243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53047173     iterations=    15 aa     -2.17069       -0.222130       -0.825432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52800346     iterations=    17 aa      1.09635        0.908791E-01    -1.14267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19177355     iterations=    12 aa      1.08959        -1.34865        -1.21691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20353625     iterations=    21 aa      1.26860        -1.11679         1.12296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29520529     iterations=     7 aa     0.920727       -0.743198        -2.77721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19177355     iterations=    12 aa     0.789013         1.81172         1.84332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98440117     iterations=     7 aa     0.270355        0.165967       -0.803763E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20353625     iterations=     7 aa     -1.47119        0.942138         1.34705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53879273     iterations=    11 aa    -0.962184        0.216870        -1.58344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53879273     iterations=    12 aa      1.30648         1.87917        0.350137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61015518     iterations=     8 aa     0.167960         2.16460        0.852360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00504653     iterations=    12 aa     0.185784       -0.116392E-01    -1.51455    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79894340     iterations=    22 aa    -0.628156E-01    0.938305        -1.14273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62345686     iterations=     6 aa     0.516399       -0.774963       -0.367711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52800346     iterations=    12 aa    -0.551401E-01     1.17438         1.62450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29520529     iterations=     7 aa     -2.38552       -0.444051       -0.616777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39511432     iterations=     6 aa    -0.287610E-01    -1.28881        -1.31522    
guidesymopt> BEST orientation guidesym value     -20.79894340     for aa    -0.6051670353        0.6474749565        0.1320634060     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4933569     RMS=    0.7307706510E-02
guidesymcheck> mean and sd:         0.4793504976        0.3648929825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5860042615        1.5860042615       -3.7958936129
guidesymcheck> mean and sd:         0.4688949582        0.3465412246 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48690 E=    -118.817422228910     steps=   99 RMS= 0.41434E-02 Markov E=    -120.493356927216     t=     2944.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48691 E=    -120.395429811802     steps=  115 RMS= 0.79494E-02 Markov E=    -120.493356927216     t=     2944.6
guidesymopt> initial guidesym value for identity orientation=    -19.73843605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70661750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24298970     iterations=    10 aa     -1.24210        0.401636        -1.91395    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70661750     iterations=    10 aa     -1.09527       -0.393959         2.21346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11498746     iterations=     6 aa    -0.973984         1.46386        -2.54643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87422561     iterations=    12 aa    -0.249689         1.58429        0.577013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30853074     iterations=    22 aa      1.13029        0.188742        -1.13062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93730461     iterations=    12 aa     0.884836         1.71499         1.78791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08741865     iterations=    11 aa    -0.382474       -0.366003       -0.468740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24298970     iterations=    16 aa      2.23494       -0.353134        -1.09141    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70661750     iterations=     8 aa     0.361970         1.02922        -1.91324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88449382     iterations=    16 aa     -1.63268        -2.49423        0.701453E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11343866     iterations=    12 aa    -0.285354E-01   -0.931527        0.784858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30853074     iterations=     7 aa     -1.91670       -0.850923       -0.463105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02842654     iterations=    20 aa      1.48757         1.08899        -1.60283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93373159     iterations=    10 aa    -0.126335        0.317574       -0.484967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47002266     iterations=     8 aa     0.994219       -0.930359E-01     1.25643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24298970     iterations=    11 aa     0.306405E-01    -1.20575         1.47013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93428217     iterations=     9 aa     -1.85036        0.572811        -1.56939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32693081     iterations=    12 aa      1.13493         2.03710        0.477681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30385396     iterations=     8 aa      1.36196        0.239278         1.72497    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70661750     iterations=     9 aa    -0.820619        0.447660        0.681994    
guidesymopt> BEST orientation guidesym value     -20.70661750     for aa     0.3619699957         1.029223647        -1.913243008     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3954298     RMS=    0.7949417221E-02
guidesymcheck> mean and sd:         0.4581409488        0.3499461782 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4707870882        0.3551611367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48692 E=    -120.617636263154     steps=   64 RMS= 0.75779E-02 Markov E=    -120.395429811802     t=     2944.6
guidesymopt> initial guidesym value for identity orientation=    -19.86317396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82976383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03714136     iterations=    13 aa      1.41263       -0.760646       -0.607702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41700871     iterations=    18 aa    -0.933236        0.193686E-01    -1.19593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01562629     iterations=     9 aa     -2.94491       -0.547221       -0.880818E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41700871     iterations=    11 aa     0.788717        -1.07994         2.86263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41700871     iterations=    11 aa     0.810688         2.20243        0.616515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92919171     iterations=    16 aa     0.225825E-01    0.375903        -1.23568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41700871     iterations=     8 aa    -0.892454       -0.144071       -0.860557    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82976383     iterations=    10 aa    -0.913373        0.284935         1.05626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18675301     iterations=    24 aa    -0.411654        -1.68739        -2.40230    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82976383     iterations=     8 aa      2.29755       -0.436215        0.722178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01562629     iterations=    10 aa     -1.54552         2.73376       -0.245766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48986101     iterations=    11 aa     0.877744       -0.367232        0.714288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93332418     iterations=    21 aa    -0.819561         2.09818        0.100955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72874230     iterations=     8 aa      2.89503        0.255488       -0.875325E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48986101     iterations=    18 aa     -2.34891       -0.934343         1.16225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01346191     iterations=    11 aa      1.62921        -1.11561         1.71877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05918816     iterations=    14 aa     -1.12720        -1.31641        -1.27254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41700871     iterations=    10 aa    -0.896818       -0.130003       -0.890487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18675301     iterations=    10 aa    -0.545581E-02    -1.56908        -2.05460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07802008     iterations=     8 aa    -0.441997         1.36714         1.49512    
guidesymopt> BEST orientation guidesym value     -20.82976383     for aa    -0.6513474567        0.6357602372        0.1835794655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6176363     RMS=    0.7577948796E-02
guidesymcheck> mean and sd:         0.4399203539        0.3332687332 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4455334679        0.3304402219 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48693 E=    -119.315729482935     steps=   98 RMS= 0.58144E-02 Markov E=    -120.617636263154     t=     2944.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48694 E=    -119.342281993096     steps=   77 RMS= 0.68321E-02 Markov E=    -120.617636263154     t=     2944.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48695 E=    -120.529301970018     steps=   52 RMS= 0.75107E-02 Markov E=    -120.617636263154     t=     2944.8
guidesymopt> initial guidesym value for identity orientation=    -19.85403168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87234509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08231176     iterations=    14 aa     -1.27157         1.14421         1.10096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51028880     iterations=    19 aa     -1.23739         2.42728         1.25992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01491831     iterations=     9 aa     0.344279        0.335401        -2.72176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52118483     iterations=    23 aa    -0.622884        -2.04979        0.612511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87234509     iterations=    15 aa     0.969747        0.921943        -2.73174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52118483     iterations=     7 aa     -1.88844       -0.927753       -0.374757    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87234509     iterations=    13 aa     0.137613        -2.32176       -0.684217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24322274     iterations=     9 aa    -0.779483        -2.46893         1.87388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08231176     iterations=    11 aa      1.91698       -0.337582         1.90713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52118483     iterations=    13 aa      1.19986       -0.219520        -1.69030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20124009     iterations=     8 aa     -1.18671       -0.271709       -0.609864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02523661     iterations=    11 aa      1.04446        -1.45877         1.24881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02523661     iterations=    11 aa      1.16199        -1.40574         1.34619    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87234509     iterations=    12 aa    -0.634843        0.652483        0.124790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57061062     iterations=    10 aa      1.41100         2.24021        -1.29316    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87234509     iterations=    13 aa    -0.937698        0.235978         1.14822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12809975     iterations=    16 aa      1.57602        0.236746        0.384484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06671396     iterations=    12 aa     0.187610       -0.242073E-01    -1.31672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12809975     iterations=    22 aa    -0.664867        -2.33849        -2.36856    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87234509     iterations=    13 aa      2.02131        -1.02639        0.428000    
guidesymopt> BEST orientation guidesym value     -20.87234509     for aa    -0.9376976934        0.2359776445         1.148217233     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5293020     RMS=    0.7510659020E-02
guidesymcheck> mean and sd:         0.4463600136        0.3437398981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4778051001        1.4778051001       -3.8330394579
guidesymcheck> mean and sd:         0.4452643393        0.3280880244 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48696 E=    -119.438869146303     steps=   74 RMS= 0.60948E-02 Markov E=    -120.529301970018     t=     2944.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48697 E=    -120.275267323975     steps=   75 RMS= 0.53705E-02 Markov E=    -120.529301970018     t=     2944.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48698 E=    -119.927793330851     steps=   63 RMS= 0.78991E-02 Markov E=    -120.529301970018     t=     2945.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48699 E=    -119.966753459934     steps=  151 RMS= 0.71871E-02 Markov E=    -120.529301970018     t=     2945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48700 E=    -119.129601899207     steps=   88 RMS= 0.77780E-02 Markov E=    -120.529301970018     t=     2945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48701 E=    -120.133606164825     steps=   61 RMS= 0.77310E-02 Markov E=    -120.529301970018     t=     2945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48702 E=    -119.414116795081     steps=  132 RMS= 0.69866E-02 Markov E=    -120.529301970018     t=     2945.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48703 E=    -119.965088299100     steps=  102 RMS= 0.57842E-02 Markov E=    -120.529301970018     t=     2945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48704 E=    -119.848833866259     steps=   78 RMS= 0.64550E-02 Markov E=    -120.529301970018     t=     2945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48705 E=    -118.803291068400     steps=  134 RMS= 0.63641E-02 Markov E=    -120.529301970018     t=     2945.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48706 E=    -119.254697414053     steps=  109 RMS= 0.75945E-02 Markov E=    -120.529301970018     t=     2945.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48707 E=    -119.236333728513     steps=   91 RMS= 0.67987E-02 Markov E=    -120.529301970018     t=     2945.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48708 E=    -119.615075002306     steps=  115 RMS= 0.58463E-02 Markov E=    -120.529301970018     t=     2945.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48709 E=    -119.964162140573     steps=  157 RMS= 0.70289E-02 Markov E=    -120.529301970018     t=     2945.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48710 E=    -119.688133105834     steps=   74 RMS= 0.71937E-02 Markov E=    -120.529301970018     t=     2945.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48711 E=    -120.618370969042     steps=   78 RMS= 0.64313E-02 Markov E=    -120.529301970018     t=     2945.8
guidesymopt> initial guidesym value for identity orientation=    -19.86479581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82466066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29772357     iterations=     7 aa      1.64548         1.86454        -1.68271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06465552     iterations=    18 aa     -2.04378       -0.509402        -2.08987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55737816     iterations=    13 aa     -1.55868         2.44427        -1.62112    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82466066     iterations=    13 aa      2.44753        0.431428         1.05146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03861779     iterations=     8 aa      1.13952         1.39434         1.49891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43194709     iterations=    14 aa    -0.234676       -0.910112         1.27723    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82466066     iterations=    13 aa     0.590614         1.00457        -2.24760    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82466066     iterations=     7 aa      1.26228        -1.84399       -0.107189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43194709     iterations=    14 aa      2.17184        0.728832       -0.324789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29772357     iterations=     7 aa     -2.16276       -0.788483         1.46082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19562856     iterations=     7 aa    -0.269337        -1.64550        -2.28139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01712822     iterations=    12 aa     -1.88363        0.712839         2.12106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01712822     iterations=    15 aa     -1.47644         1.06963         1.77750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55737816     iterations=    13 aa     0.879245        0.554984       -0.340468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03861779     iterations=    18 aa     0.898781        -1.53302        -1.42939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19562856     iterations=     7 aa     -1.68124        -1.35681         1.33284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43194709     iterations=    11 aa    -0.533558       -0.704100        0.541018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55737816     iterations=    15 aa    -0.592306        -2.09390        0.641280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55737816     iterations=    16 aa     -1.80622        -1.10374       -0.241306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43194709     iterations=    15 aa    -0.928275        0.615184        -2.24389    
guidesymopt> BEST orientation guidesym value     -20.82466066     for aa      1.262284385        -1.843991781       -0.1071892862     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6183710     RMS=    0.6431261100E-02
guidesymcheck> mean and sd:         0.4468532282        0.3292101208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442033787        0.3350494225 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48712 E=    -119.848190345869     steps=   68 RMS= 0.73162E-02 Markov E=    -120.618370969042     t=     2945.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48713 E=    -120.237235862878     steps=   78 RMS= 0.75884E-02 Markov E=    -120.618370969042     t=     2945.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48714 E=    -119.906691156815     steps=   73 RMS= 0.55325E-02 Markov E=    -120.618370969042     t=     2945.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48715 E=    -120.092663992239     steps=  118 RMS= 0.78863E-02 Markov E=    -120.618370969042     t=     2946.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48716 E=    -119.834580775284     steps=   55 RMS= 0.69890E-02 Markov E=    -120.618370969042     t=     2946.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48717 E=    -119.277029542086     steps=  138 RMS= 0.63862E-02 Markov E=    -120.618370969042     t=     2946.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48718 E=    -120.431022081388     steps=   70 RMS= 0.54146E-02 Markov E=    -120.618370969042     t=     2946.2
guidesymopt> initial guidesym value for identity orientation=    -19.79562013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71390914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60927772     iterations=    14 aa     0.777522         1.19471        -2.53168    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47730355     iterations=    12 aa     0.490776         2.07728        0.647056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91598337     iterations=    11 aa     0.729666       -0.592786         1.16094    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98182090     iterations=    13 aa    -0.113069        0.355525       -0.677312    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22853606     iterations=    10 aa     -1.60981        -1.52485         1.41759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39924855     iterations=    11 aa    -0.171444        -3.45017        -1.29417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49522813     iterations=     7 aa     0.444606         2.39593       -0.967752    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71390914     iterations=    12 aa    -0.693836        0.659060        0.195780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47730355     iterations=    13 aa      2.25759       -0.714958        -1.26266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85456907     iterations=     9 aa     -2.61974         1.13194        0.963052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22853606     iterations=    19 aa     0.436283        -1.32229        -1.52374    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74180635     iterations=    12 aa     0.120168         1.08413         1.23965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77009682     iterations=     7 aa    -0.939489        -1.47585        0.918402    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39924855     iterations=    17 aa    -0.918846       -0.132196       -0.897311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49522813     iterations=     7 aa     -2.17410        0.706233        0.530011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71390914     iterations=    11 aa      1.00514        -1.95498       -0.259518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22853606     iterations=     7 aa    -0.893380         1.83665       -0.995236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29217400     iterations=    11 aa     0.591291       -0.827361         2.71524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71390914     iterations=    12 aa      2.34212         1.13168         1.30291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29217400     iterations=     9 aa     -1.90738         2.21157         1.08389    
guidesymopt> BEST orientation guidesym value     -20.74180635     for aa     0.1201677541         1.084127146         1.239654134     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4310221     RMS=    0.5414561846E-02
guidesymcheck> mean and sd:         0.4118386906        0.3135156201 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4385188026        0.3726445065 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.5614407433        2.6215325555       -3.8150634298
      61        1.6002802715        2.1442943823       -3.3652330380
guidesymcheck> suggest replacing atom       61 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48719 E=     -119.1877904892 steps=   82 RMS= 0.73720E-02                               t=     2946.2
guidesymcheck> suggest replacing atom       56 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48720 E=     -119.1364266448 steps=   60 RMS= 0.66037E-02                               t=     2946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48721 E=    -119.425712698617     steps=   79 RMS= 0.65803E-02 Markov E=    -120.431022081388     t=     2946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48722 E=    -120.220322479033     steps=   70 RMS= 0.71549E-02 Markov E=    -120.431022081388     t=     2946.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48723 E=    -119.850262779034     steps=   85 RMS= 0.60884E-02 Markov E=    -120.431022081388     t=     2946.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48724 E=    -119.477799130305     steps=   69 RMS= 0.76355E-02 Markov E=    -120.431022081388     t=     2946.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48725 E=    -120.204259116073     steps=   64 RMS= 0.66188E-02 Markov E=    -120.431022081388     t=     2946.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48726 E=    -119.883873238891     steps=   70 RMS= 0.44992E-02 Markov E=    -120.431022081388     t=     2946.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48727 E=    -119.611968890675     steps=   79 RMS= 0.63777E-02 Markov E=    -120.431022081388     t=     2946.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48728 E=    -120.498834470639     steps=   64 RMS= 0.69573E-02 Markov E=    -120.431022081388     t=     2946.6
guidesymopt> initial guidesym value for identity orientation=    -19.81663523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81200803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52829533     iterations=    17 aa      2.37588       -0.267308       -0.779696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96158245     iterations=    11 aa     -1.59261        0.256937       -0.156678E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81200803     iterations=    12 aa     -1.19296       -0.492899         2.34375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28146639     iterations=    14 aa      1.02271        -1.28582        0.825998    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83996699     iterations=    12 aa    -0.882775        -1.96296        0.404224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98089688     iterations=    10 aa    -0.193044        0.284998       -0.117579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81200803     iterations=    14 aa    -0.687424        0.697661        0.223636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81200803     iterations=    21 aa      2.20763         1.66643         1.47025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52222874     iterations=    19 aa     -1.36132         2.11631         1.43877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55177430     iterations=     7 aa     0.968816       -0.116030         1.24727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28146639     iterations=    18 aa      1.10581         1.31767        -1.29069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81200803     iterations=     6 aa     -1.11325        0.101805E-01     1.64746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81200803     iterations=    11 aa     0.868813        -1.99734       -0.282002    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83996699     iterations=    11 aa      1.09664        0.984538E-01    -1.29567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93227524     iterations=    11 aa    -0.412987        0.463021         2.10340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55177430     iterations=    21 aa     0.631361       -0.652286       -0.169839E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83996699     iterations=    15 aa     0.395468E-01     1.10443         1.32443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52829533     iterations=    11 aa    -0.941205        0.649673        -2.30469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55177430     iterations=    20 aa     -2.40124       -0.702770         1.07497    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83996699     iterations=    11 aa     -2.30544        0.766180        -1.22084    
guidesymopt> BEST orientation guidesym value     -20.83996699     for aa      1.096642823        0.9845377998E-01    -1.295670263     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4988345     RMS=    0.6957339827E-02
guidesymcheck> mean and sd:         0.3990151262        0.3015657896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317871175        0.3611420227 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48729 E=    -119.974598465289     steps=   94 RMS= 0.74759E-02 Markov E=    -120.498834470639     t=     2946.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48730 E=    -119.652211726277     steps=   96 RMS= 0.75207E-02 Markov E=    -120.498834470639     t=     2946.8
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48731 E=    -120.496567669134     steps=   89 RMS= 0.79622E-02 Markov E=    -120.498834470639     t=     2946.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48732 E=    -119.927030929301     steps=  110 RMS= 0.72527E-02 Markov E=    -120.496567669134     t=     2946.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48733 E=    -119.199663395823     steps=  128 RMS= 0.67510E-02 Markov E=    -120.496567669134     t=     2946.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48734 E=    -120.453186537784     steps=   86 RMS= 0.60828E-02 Markov E=    -120.496567669134     t=     2947.0
guidesymopt> initial guidesym value for identity orientation=    -19.88800706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91850674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60280339     iterations=    10 aa    -0.488630       -0.732872        0.601048    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97738587     iterations=    13 aa     -2.26950        0.724207        -1.22358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91850674     iterations=     8 aa     0.545494        -2.09370       -0.445096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60280339     iterations=    21 aa      2.31230        -1.06880        -1.04727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93225564     iterations=    12 aa     -1.69376        0.922829E-01   -0.682799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32420623     iterations=     8 aa    -0.425231        -1.61372        -2.34383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10726726     iterations=     8 aa      1.54005       -0.403288       -0.319619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44469043     iterations=    12 aa    -0.996063       -0.443108       -0.725130    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97738587     iterations=    10 aa      1.37120        -2.14738         1.43837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09829902     iterations=    14 aa     0.825622         1.72369         1.88541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44469043     iterations=    19 aa    -0.934215       -0.537889       -0.538334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10726726     iterations=    13 aa    -0.447357        -2.00565         2.05073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63061124     iterations=    16 aa      1.36860         2.28259        -1.23628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60280339     iterations=    13 aa      2.16385        0.771931       -0.333234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32420623     iterations=     7 aa     -1.90094        0.335508        0.328678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91850674     iterations=    10 aa     0.140866         1.09912        -1.38356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63061124     iterations=    19 aa     0.999956        0.767655         2.61125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60280339     iterations=    16 aa     0.373266        -1.05753         2.29952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63061124     iterations=    10 aa     -2.42022       -0.469360        0.975223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60280339     iterations=     7 aa      2.31462        -1.05904        -1.04436    
guidesymopt> BEST orientation guidesym value     -20.97738587     for aa      1.371200259        -2.147375448         1.438370551     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4531865     RMS=    0.6082777351E-02
guidesymcheck> mean and sd:         0.4107888471        0.3101134466 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3956071609        0.2955848704 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.3307388739        1.6331323066       -3.0981290242
      55        1.5379844024        2.6950383297       -3.5116350530
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48735 E=     -119.6499402171 steps=   59 RMS= 0.73291E-02                               t=     2947.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48736 E=     -120.3060031292 steps=  151 RMS= 0.76360E-02                               t=     2947.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48737 E=    -119.738182664667     steps=  160 RMS= 0.77189E-02 Markov E=    -120.453186537784     t=     2947.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48738 E=    -119.551757969025     steps=  219 RMS= 0.72229E-02 Markov E=    -120.453186537784     t=     2947.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48739 E=    -120.453639625013     steps=   90 RMS= 0.53100E-02 Markov E=    -120.453186537784     t=     2947.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48740 E=    -120.555400257383     steps=   93 RMS= 0.70016E-02 Markov E=    -120.453639625013     t=     2947.5
guidesymopt> initial guidesym value for identity orientation=    -20.24256709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85499425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34655644     iterations=    10 aa     -1.96651       -0.109909        0.674121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79819608     iterations=     9 aa     0.633886        -1.00234         2.41977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46077838     iterations=    12 aa      1.30345        0.950577         2.51634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38883838     iterations=    11 aa     -1.36225        0.914629       -0.769475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22853931     iterations=    12 aa      1.14604        -2.59064       -0.313296E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79819608     iterations=    12 aa    -0.256962       -0.882944        0.886608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79819608     iterations=     9 aa      2.12098        0.873557       -0.445443    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85499425     iterations=    15 aa     -1.12929        -2.19901        -1.14900    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38883838     iterations=    12 aa      1.14598         1.34571         1.47106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20065026     iterations=     8 aa     0.842693       -0.183261         1.67427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38793181     iterations=    12 aa     0.556785         2.28129        0.138138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16786772     iterations=     9 aa     0.896120         1.34598       -0.605817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17981510     iterations=     9 aa      2.07137       -0.860044E-01     2.01536    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96517033     iterations=    11 aa     0.595997        0.842640        0.295740    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79190816     iterations=    14 aa     0.545636         1.27136        -2.46825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16001217     iterations=     9 aa      1.96464       -0.214464       -0.816273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85499425     iterations=    16 aa    -0.420660        -2.29773       -0.882310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08814664     iterations=    11 aa     0.275575       -0.333389        0.390043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96517033     iterations=    14 aa     -1.89252       -0.989910       -0.368726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79819608     iterations=    19 aa    -0.741838       -0.498763       -0.410227    
guidesymopt> BEST orientation guidesym value     -20.96517033     for aa     -1.892518789       -0.9899098566       -0.3687263581     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5554003     RMS=    0.7001564852E-02
guidesymcheck> mean and sd:         0.4132044693        0.3122111122 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       9        1.3563326079        1.3563326079       -3.7142229538
      56        1.3578383918        1.3578383918       -3.6474512692
      60        1.7229151929        1.7229151929       -3.1179413067
guidesymcheck> suggest replacing atom       60 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48741 E=     -120.5553213927 steps=   30 RMS= 0.45208E-02                               t=     2947.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48742 E=     -120.0469216076 steps=  112 RMS= 0.71764E-02                               t=     2947.6
guidesymcheck> mean and sd:         0.4290011647        0.3147532790 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.3808717428        1.8043827092       -2.4792513248
      60        1.4720715410        3.1949867339       -2.9990618104
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48743 E=     -120.0324710940 steps=   49 RMS= 0.76129E-02                               t=     2947.6
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48744 E=     -119.7451418496 steps=   75 RMS= 0.74653E-02                               t=     2947.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48745 E=    -120.125713116361     steps=   86 RMS= 0.73793E-02 Markov E=    -120.555400257383     t=     2947.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48746 E=    -120.867124471817     steps=  119 RMS= 0.66503E-02 Markov E=    -120.555400257383     t=     2947.8
guidesymopt> initial guidesym value for identity orientation=    -19.93348492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89727067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44322386     iterations=     6 aa      1.56653       -0.535398       -0.437560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87363592     iterations=    12 aa      2.41162       -0.124564       -0.905836    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89727067     iterations=     9 aa    -0.812896        0.535401        0.420161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50358284     iterations=    11 aa     -2.35182       -0.517518E-01    0.728327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87363592     iterations=    11 aa     0.382135        -1.03054         2.01161    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89727067     iterations=    11 aa      1.89414         2.13585         1.49077    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89727067     iterations=     8 aa     -1.10072       -0.792350         2.56377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87805898     iterations=     7 aa     0.132708        -3.00194       -0.759033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14190060     iterations=    12 aa     0.404300         1.57556        -1.06206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87363592     iterations=    15 aa     -1.06207        0.299551        -2.03072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25003800     iterations=     9 aa    -0.332711        -1.45889        -2.37229    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04837552     iterations=    12 aa     -2.37793        0.786895        -1.25053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50358284     iterations=    13 aa     -1.05023         2.02565       -0.446031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87363592     iterations=    14 aa     0.728260       -0.997718         2.49233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08110825     iterations=     5 aa     -1.49793        -2.70451       -0.114319    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04837552     iterations=    13 aa    -0.641232         1.07725         2.20375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34845414     iterations=     9 aa    -0.323820        -1.61392       -0.519905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89727067     iterations=    10 aa     -1.02381        0.151578         1.21642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89727067     iterations=    13 aa    -0.657322        -2.33689        -1.09359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08110825     iterations=     8 aa     0.891513E-01    0.807301E-01    -2.64819    
guidesymopt> BEST orientation guidesym value     -21.04837552     for aa    -0.6412321938         1.077251176         2.203745427     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8671245     RMS=    0.6650297805E-02
guidesymcheck> mean and sd:         0.4013598178        0.3580982581 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      60        1.4845284909        1.4845284909       -3.1592998589
      52        1.5643468453        1.5643468453       -3.4263022771
      19        1.5661029621        1.5661029621       -3.6509784511
guidesymcheck> suggest replacing atom       19 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48747 E=     -119.3441599770 steps=   60 RMS= 0.79872E-02                               t=     2947.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48748 E=     -120.7085777362 steps=   79 RMS= 0.65082E-02                               t=     2947.9
guidesymcheck> mean and sd:         0.4118872363        0.3746786993 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.6281867435        2.1215641600       -3.6241953726
      30        1.6409736763        1.9316013015       -3.0548016330
guidesymcheck> suggest replacing atom       30 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48749 E=     -120.5309165908 steps=   58 RMS= 0.62840E-02                               t=     2947.9
guidesymcheck> suggest replacing atom       55 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48750 E=     -119.7213208904 steps=   65 RMS= 0.73680E-02                               t=     2947.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48751 E=    -119.855184407306     steps=  113 RMS= 0.78489E-02 Markov E=    -120.867124471817     t=     2948.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48752 E=    -119.709133563761     steps=  113 RMS= 0.77258E-02 Markov E=    -120.867124471817     t=     2948.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48753 E=    -120.076462847936     steps=  112 RMS= 0.76153E-02 Markov E=    -120.867124471817     t=     2948.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48754 E=    -120.897122630882     steps=   50 RMS= 0.64522E-02 Markov E=    -120.867124471817     t=     2948.1
guidesymopt> initial guidesym value for identity orientation=    -19.89134009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80507621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04187177     iterations=    16 aa     -1.91164         2.25522        -1.53101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80507621     iterations=    19 aa      1.70255        -1.35350        0.169850    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04187177     iterations=    12 aa      1.16110       -0.862395        -2.73516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42528361     iterations=     8 aa     0.905560       -0.242536E-01     1.12937    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04187177     iterations=    15 aa      1.14968        -2.19964         1.19610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59450719     iterations=    10 aa     0.926461        -1.94537         1.31400    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04187177     iterations=    26 aa     -1.61383        0.665180         3.17831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78088587     iterations=    10 aa    -0.486859        0.378321E-01   -0.177353E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86258228     iterations=    26 aa      1.81246         1.33636       -0.208800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80507621     iterations=    14 aa     -2.22780        -1.77020        -1.49763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22573359     iterations=    14 aa     -1.51950        -1.11030        -1.62274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86258228     iterations=    10 aa    -0.505712       -0.745768        0.271936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42528361     iterations=    25 aa    -0.580896         2.32258       -0.698328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59450719     iterations=    11 aa     -2.15294        0.526397E-01    -1.31160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86258228     iterations=    24 aa    -0.482445       -0.762766        0.331370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08064610     iterations=     9 aa     -1.47849        -1.33769        -1.83984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86258228     iterations=     9 aa     0.592961        -1.01170         2.32581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08064610     iterations=    11 aa      1.26942        -1.05046        0.701169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96057053     iterations=    12 aa     -1.17016        -2.62993        0.193555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42528361     iterations=    32 aa     0.371317       -0.809762       -0.955729    
guidesymopt> BEST orientation guidesym value     -21.04187177     for aa     -1.911639559         2.255217066        -1.531008450     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8971226     RMS=    0.6452186675E-02
guidesymcheck> mean and sd:         0.4113000623        0.3897596292 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6280239818        1.6280239818       -3.9101678497
      55        1.8461985144        1.8461985144       -3.5302548672
guidesymcheck> suggest replacing atom       55 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48755 E=     -120.2039562137 steps=   60 RMS= 0.64361E-02                               t=     2948.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48756 E=     -119.8764524074 steps=   91 RMS= 0.76292E-02                               t=     2948.3
guidesymcheck> mean and sd:         0.3903866795        0.3527097123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6352628449        3.0342381100       -3.5719338739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48757 E=    -119.150203827781     steps=   86 RMS= 0.68426E-02 Markov E=    -120.897122630882     t=     2948.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48758 E=    -120.892755463691     steps=   80 RMS= 0.72180E-02 Markov E=    -120.897122630882     t=     2948.4
guidesymopt> initial guidesym value for identity orientation=    -19.89833004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84032444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25371591     iterations=    13 aa     0.560399E-01     2.14792        -2.24357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90488601     iterations=    16 aa      1.90938         1.14001        -1.20240    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96204212     iterations=     7 aa     0.532447        0.812828        0.185776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31898660     iterations=    15 aa     0.676640       -0.580599       -0.298539E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25371591     iterations=     7 aa     0.976571        -1.54618        -1.43137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60372975     iterations=     8 aa      2.17422       -0.190668        0.607834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84032444     iterations=    12 aa      1.41580        -1.69313       -0.670030E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84032444     iterations=     9 aa      2.13836       -0.729723        0.532348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84032444     iterations=     8 aa     -1.06452        -2.30523        -1.19011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12727450     iterations=    13 aa    -0.661746        -1.57211       -0.818693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25371591     iterations=     7 aa    -0.794317        -1.68024         1.79454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25371591     iterations=    12 aa    -0.964721         1.42656        -1.43738    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96204212     iterations=    18 aa     0.545199        -2.30238        0.987168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31898660     iterations=    21 aa     -1.53722         1.64793       -0.136386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84032444     iterations=    24 aa    -0.986850        -2.32044        -1.16686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25371591     iterations=    17 aa      1.27172        -1.16056        -1.04840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93803631     iterations=    14 aa     0.897553        -1.20881        -1.98792    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96204212     iterations=    25 aa      1.37317        -2.14405         1.27374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31898660     iterations=    17 aa     0.999229        0.380154         1.94807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84032444     iterations=    14 aa      2.39610        0.531753         1.06432    
guidesymopt> BEST orientation guidesym value     -20.96204212     for aa      1.373166602        -2.144047310         1.273735993     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8927555     RMS=    0.7217979330E-02
guidesymcheck> mean and sd:         0.4272967312        0.4103252672 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0282938445        2.0282938445       -3.3090170874
guidesymcheck> mean and sd:         0.3983084002        0.3443883651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6442753069        3.2329609112       -3.5914195611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48759 E=    -120.978413164981     steps=  113 RMS= 0.48956E-02 Markov E=    -120.892755463691     t=     2948.5
guidesymopt> initial guidesym value for identity orientation=    -19.90532142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70824752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07326068     iterations=    13 aa      2.01953        0.643203         2.13592    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95981019     iterations=    14 aa     0.365195        0.899964        0.516392    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95981019     iterations=    11 aa     0.732336        0.628631       -0.360797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05139605     iterations=    15 aa      1.53932       -0.591486         1.87407    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95981019     iterations=    11 aa      1.09172        -1.13789        -3.00145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70824752     iterations=    13 aa    -0.689826        0.671526        0.112274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70824752     iterations=    11 aa      1.50137        -1.57998        0.249891E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88940859     iterations=     7 aa     0.772880        -2.09600        -2.26365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08911516     iterations=     9 aa    -0.106972       -0.881721E-01     3.06607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70824752     iterations=    11 aa     -1.12160       -0.246036         1.90688    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95981019     iterations=     8 aa     0.687650        -2.29498         1.01872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70824752     iterations=    17 aa    -0.157176        -2.32405       -0.876824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34257870     iterations=     8 aa      1.63661       -0.891324E-01   -0.867402E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95981019     iterations=    17 aa     0.208370        0.968747        0.835145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17262627     iterations=     8 aa     -1.21036        -1.23736        0.217918E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95981019     iterations=     8 aa    -0.768714        -2.06542        0.349123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08911516     iterations=     7 aa     -2.21186        -2.21868       -0.141288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08911516     iterations=     7 aa      2.72068        -1.39406        0.501671E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05139605     iterations=     7 aa     0.442216         1.75293       -0.428373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80435880     iterations=    17 aa    -0.373522       -0.790710        0.558874    
guidesymopt> BEST orientation guidesym value     -20.95981019     for aa     0.6876503214        -2.294976594         1.018724485     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9784132     RMS=    0.4895601590E-02
guidesymcheck> mean and sd:         0.4264461130        0.3799544274 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6929619196        1.6929619196       -3.8576828421
      55        1.7178209491        1.7178209491       -3.7336102715
guidesymcheck> suggest replacing atom       55 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48760 E=     -120.1820650439 steps=   70 RMS= 0.60520E-02                               t=     2948.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48761 E=     -119.3655668941 steps=   58 RMS= 0.72992E-02                               t=     2948.6
guidesymcheck> mean and sd:         0.3949765357        0.3380130936 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.4178275189        1.7842229222       -3.2817566104
      19        1.7747607971        3.0489956774       -3.6335967600
guidesymcheck> suggest replacing atom       19 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48762 E=     -120.0309309166 steps=   93 RMS= 0.63204E-02                               t=     2948.6
guidesymcheck> suggest replacing atom       52 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48763 E=     -120.1844887362 steps=   64 RMS= 0.75012E-02                               t=     2948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48764 E=    -119.187704295184     steps=   84 RMS= 0.66830E-02 Markov E=    -120.978413164981     t=     2948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48765 E=    -120.896941061126     steps=   66 RMS= 0.76766E-02 Markov E=    -120.978413164981     t=     2948.7
guidesymopt> initial guidesym value for identity orientation=    -19.86534449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74213577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80043536     iterations=     9 aa     0.198207       -0.365676        0.133633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74213577     iterations=    18 aa    -0.117261         1.02396        -1.15138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39562635     iterations=    10 aa     -2.24189        -1.30597         1.06746    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81624950     iterations=     9 aa     0.915245       -0.942256         2.73535    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81624950     iterations=    13 aa      2.07155        0.958588       -0.422984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74213577     iterations=    25 aa    -0.460140        0.863252       -0.464526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04635601     iterations=     9 aa    -0.112670         1.57623       -0.551709    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81624950     iterations=    10 aa      2.29063        -1.42778        -1.27229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73391825     iterations=     8 aa    -0.478438        0.820899E-01   -0.206357    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81624950     iterations=    19 aa      1.16591       -0.857758         3.00239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74213577     iterations=    12 aa     0.745485E-01     1.07264        -1.48265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83868680     iterations=    15 aa     0.222939       -0.103669         2.08626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99810593     iterations=     8 aa     -2.63263       -0.810019       -0.570197    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81624950     iterations=    14 aa     0.331561E-01     2.36621        0.753542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87122092     iterations=    10 aa     -1.42836         1.17704        -1.62094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39562635     iterations=    14 aa     -1.76828        -2.20449         1.27130    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39562635     iterations=    10 aa     0.902336        0.686766E-02     1.18273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74213577     iterations=    21 aa      1.56074        -1.51314        0.670695E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81624950     iterations=    15 aa     -1.05077        0.304096        -2.04590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29606972     iterations=     7 aa     -1.21897        -1.09858         1.18255    
guidesymopt> BEST orientation guidesym value     -20.81624950     for aa     -1.050765206        0.3040963983        -2.045898803     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8969411     RMS=    0.7676597707E-02
guidesymcheck> mean and sd:         0.4818823645        0.3749855235 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4609656678        0.3539383073 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.5431356388        1.5854955618       -3.4841196957
      55        1.6027897183        2.9156838002       -3.5485550033
guidesymcheck> suggest replacing atom       55 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48766 E=     -120.2103687431 steps=   67 RMS= 0.79433E-02                               t=     2948.8
guidesymcheck> suggest replacing atom       52 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48767 E=     -119.7382038128 steps=   63 RMS= 0.63378E-02                               t=     2948.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48768 E=    -120.819329322893     steps=  227 RMS= 0.61123E-02 Markov E=    -120.896941061126     t=     2949.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48769 E=    -121.010463000071     steps=   69 RMS= 0.46922E-02 Markov E=    -120.896941061126     t=     2949.0
guidesymopt> initial guidesym value for identity orientation=    -20.07756642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89425899    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89425899     iterations=     9 aa     -1.07817       -0.644442         2.40840    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00410454     iterations=    11 aa     -2.05719         1.94214        -1.47469    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00410454     iterations=    16 aa    -0.608448        -2.13568        0.479346    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29149120     iterations=    12 aa      2.30033        0.138686        -2.26420    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00410454     iterations=    11 aa     0.849761        0.488668       -0.635176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88338452     iterations=    24 aa      1.96379         1.11428       -0.352404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13214514     iterations=     8 aa    -0.492860         1.46669       -0.851936E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88338452     iterations=    13 aa     0.571391        -1.01879         2.26569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88338452     iterations=    14 aa    -0.848239       -0.386811       -0.769293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02270353     iterations=     8 aa    -0.607222        -2.12884         1.44071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21513412     iterations=     7 aa     -2.96271        -1.15829       -0.122186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88338452     iterations=    10 aa     0.864062         2.08773        0.363717    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00410454     iterations=    16 aa     -1.56786        -1.51697       -0.111434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13636014     iterations=     7 aa    -0.783682        -1.43874       -0.461646    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58303952     iterations=    14 aa    -0.622157         2.21766       -0.608170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29149120     iterations=    11 aa     -2.18543       -0.165050         2.15515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88338452     iterations=    15 aa    -0.968749       -0.145143        -1.28375    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00410454     iterations=     8 aa     -2.35982         1.00609        -1.27891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58303952     iterations=    22 aa      1.02187        0.171562         1.64930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88338452     iterations=    12 aa    -0.204179       -0.923400        0.948927    
guidesymopt> BEST orientation guidesym value     -21.00410454     for aa    -0.6084481042        -2.135677770        0.4793463000     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0104630     RMS=    0.4692167888E-02
guidesymcheck> mean and sd:         0.4353726365        0.3916686740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.0672377539        2.0672377539       -3.6487070624
guidesymcheck> mean and sd:         0.4019606542        0.3146433206 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.3460497093        1.7230631775       -3.1917163408
      19        1.5639017649        2.9884199199       -3.7223953934
guidesymcheck> suggest replacing atom       19 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48770 E=     -119.5041219613 steps=   46 RMS= 0.75999E-02                               t=     2949.1
guidesymcheck> suggest replacing atom       52 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48771 E=     -120.7706594039 steps=   78 RMS= 0.67827E-02                               t=     2949.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48772 E=    -119.556217689911     steps=  123 RMS= 0.79666E-02 Markov E=    -121.010463000071     t=     2949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48773 E=    -119.930445161774     steps=   80 RMS= 0.78697E-02 Markov E=    -121.010463000071     t=     2949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48774 E=    -120.708615103075     steps=   95 RMS= 0.77465E-02 Markov E=    -121.010463000071     t=     2949.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48775 E=    -120.019972759089     steps=  109 RMS= 0.71760E-02 Markov E=    -121.010463000071     t=     2949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48776 E=    -118.695482891592     steps=   69 RMS= 0.66791E-02 Markov E=    -121.010463000071     t=     2949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48777 E=    -120.110185369305     steps=   59 RMS= 0.73694E-02 Markov E=    -121.010463000071     t=     2949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48778 E=    -121.139757143786     steps=   80 RMS= 0.70312E-02 Markov E=    -121.010463000071     t=     2949.5
guidesymopt> initial guidesym value for identity orientation=    -20.07159644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14932822    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84732929     iterations=    11 aa    -0.736643E-01     1.05280         1.40471    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89168668     iterations=     9 aa    -0.958159       -0.112231        -1.33081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62177567     iterations=    11 aa    -0.755780        0.561401        0.282506E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55269451     iterations=    11 aa     0.424898       -0.758561       -0.613163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84732929     iterations=    14 aa     -2.39555        0.311260        -1.06186    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89168668     iterations=    15 aa    -0.666726       -0.590057       -0.202782    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57371007     iterations=    12 aa    -0.735435        0.847701        -2.58595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27185623     iterations=     6 aa     -1.99947       -0.504755        -2.15372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62177567     iterations=    21 aa      1.79197        -1.27700        0.391866E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49256396     iterations=     9 aa      1.28660        0.236665        -1.43103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36236267     iterations=    14 aa     -1.07769        -1.29927         1.33190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49256396     iterations=     7 aa      1.82984        -1.65383         1.62817    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89168668     iterations=    25 aa      2.44695       -0.430255       -0.999886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60922687     iterations=    13 aa     0.381435        -2.23388       -0.653180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36236267     iterations=    14 aa     -1.47835        0.455485       -0.515918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49256396     iterations=     8 aa    -0.480809         1.25939         1.61609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13070129     iterations=    13 aa     0.756382         2.21783        -1.82570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16652209     iterations=    11 aa     -2.75002        -1.18604         1.01611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36236267     iterations=     7 aa      1.43530        0.866828        0.792845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62177567     iterations=    19 aa    -0.642869        0.693547       -0.312838    
guidesymopt> BEST orientation guidesym value     -20.89168668     for aa    -0.9581593669       -0.1122306419        -1.330807900     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1397571     RMS=    0.7031187990E-02
guidesymcheck> mean and sd:         0.4838971053        0.3928331764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7340629866        1.7340629866       -3.5196400143
guidesymcheck> mean and sd:         0.4735915620        0.3718318874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6262378993        1.6463808330       -3.2518812285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48779 E=    -119.904012063316     steps=   71 RMS= 0.60405E-02 Markov E=    -121.139757143786     t=     2949.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48780 E=    -121.140190807624     steps=   45 RMS= 0.63246E-02 Markov E=    -121.139757143786     t=     2949.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48781 E=    -120.518593508136     steps=   81 RMS= 0.79919E-02 Markov E=    -121.140190807624     t=     2949.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48782 E=    -119.704081130425     steps=   96 RMS= 0.79236E-02 Markov E=    -121.140190807624     t=     2949.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48783 E=    -120.836508985122     steps=   79 RMS= 0.54228E-02 Markov E=    -121.140190807624     t=     2949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48784 E=    -121.140338289743     steps=   65 RMS= 0.53446E-02 Markov E=    -121.140190807624     t=     2949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48785 E=    -120.317549097906     steps=   82 RMS= 0.59060E-02 Markov E=    -121.140338289743     t=     2949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48786 E=    -118.666285083904     steps=   66 RMS= 0.44314E-02 Markov E=    -121.140338289743     t=     2949.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48787 E=    -119.948862164018     steps=   70 RMS= 0.47431E-02 Markov E=    -121.140338289743     t=     2949.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48788 E=    -119.628855837639     steps=   81 RMS= 0.71952E-02 Markov E=    -121.140338289743     t=     2950.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48789 E=    -120.186593593572     steps=   80 RMS= 0.66765E-02 Markov E=    -121.140338289743     t=     2950.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48790 E=    -120.652491965909     steps=   96 RMS= 0.57182E-02 Markov E=    -121.140338289743     t=     2950.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48791 E=    -120.756562273111     steps=  108 RMS= 0.70114E-02 Markov E=    -121.140338289743     t=     2950.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48792 E=    -120.488968769586     steps=   96 RMS= 0.71760E-02 Markov E=    -121.140338289743     t=     2950.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48793 E=    -121.139955668157     steps=   51 RMS= 0.62771E-02 Markov E=    -121.140338289743     t=     2950.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48794 E=    -119.952814670163     steps=  113 RMS= 0.74043E-02 Markov E=    -121.139955668157     t=     2950.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48795 E=    -121.139895795707     steps=   54 RMS= 0.57385E-02 Markov E=    -121.139955668157     t=     2950.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48796 E=    -121.139983135821     steps=   65 RMS= 0.68407E-02 Markov E=    -121.139895795707     t=     2950.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48797 E=    -120.943265742831     steps=   73 RMS= 0.64667E-02 Markov E=    -121.139983135821     t=     2950.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48798 E=    -121.140192876177     steps=   53 RMS= 0.48614E-02 Markov E=    -121.139983135821     t=     2950.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48799 E=    -119.364523707533     steps=  124 RMS= 0.66905E-02 Markov E=    -121.140192876177     t=     2950.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48800 E=    -121.139966883999     steps=   62 RMS= 0.69948E-02 Markov E=    -121.140192876177     t=     2950.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48801 E=    -121.140334573422     steps=   55 RMS= 0.48924E-02 Markov E=    -121.139966883999     t=     2950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48802 E=    -120.007632278033     steps=  149 RMS= 0.73494E-02 Markov E=    -121.140334573422     t=     2950.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48803 E=    -121.140311040992     steps=   63 RMS= 0.45359E-02 Markov E=    -121.140334573422     t=     2950.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48804 E=    -120.580229503137     steps=   94 RMS= 0.49184E-02 Markov E=    -121.140311040992     t=     2950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48805 E=    -120.511900252865     steps=  106 RMS= 0.74146E-02 Markov E=    -121.140311040992     t=     2950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48806 E=    -120.978556552278     steps=   62 RMS= 0.47234E-02 Markov E=    -121.140311040992     t=     2950.9
guidesymopt> initial guidesym value for identity orientation=    -20.06855295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15707499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82869347     iterations=     6 aa      1.06405        -1.08168       -0.139170    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93656204     iterations=    11 aa    -0.240876       -0.876191        0.866335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61565171     iterations=    10 aa     0.499374         1.15017        -2.15970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40815389     iterations=    19 aa     0.481669        -2.51697        0.747724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15707499     iterations=     8 aa     0.228466E-01    0.998831E-01    -2.31544    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54073399     iterations=    21 aa     -2.06319         1.04677        0.234610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61565171     iterations=    15 aa     0.665965         1.13921        -2.36114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54073399     iterations=    25 aa    -0.677050        -1.00083        -2.69308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61565171     iterations=     9 aa    -0.912019        0.434344        0.610472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20811033     iterations=     9 aa     0.732156E-01    -1.40402        0.256496E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60583345     iterations=    20 aa     -1.43074        -2.32757        -1.35750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15707499     iterations=     8 aa      2.80484         1.32317        0.110774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20811033     iterations=    10 aa      1.56632         1.17573        -1.36278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54073399     iterations=    16 aa     0.730899         1.20288         3.11736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54073399     iterations=    33 aa     0.147094       -0.898399        -1.32936    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23632825     iterations=     8 aa      1.59548        -1.70516         2.06761    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93656204     iterations=     9 aa     0.394166       -0.998541         2.04591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23632825     iterations=     8 aa     -1.31054         1.53931         2.27827    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93656204     iterations=     7 aa    -0.984807         2.35747         1.08427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23632825     iterations=     9 aa    -0.811511        -1.50891        0.460140    
guidesymopt> BEST orientation guidesym value     -20.93656204     for aa    -0.2408756673       -0.8761905925        0.8663351258     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9785566     RMS=    0.4723389351E-02
guidesymcheck> mean and sd:         0.4685574116        0.3926421281 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.7343801557        1.7343801557       -3.6223771734
      36        1.8787373585        1.8787373585       -3.7196423392
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48807 E=     -120.0742258491 steps=   51 RMS= 0.55710E-02                               t=     2950.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48808 E=     -120.6358752960 steps=   72 RMS= 0.71777E-02                               t=     2951.0
guidesymcheck> mean and sd:         0.4466635254        0.3231888035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48809 E=    -120.398335268750     steps=  130 RMS= 0.79925E-02 Markov E=    -120.978556552278     t=     2951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48810 E=    -120.975672487775     steps=   63 RMS= 0.56035E-02 Markov E=    -120.978556552278     t=     2951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48811 E=    -120.683149597678     steps=   63 RMS= 0.67444E-02 Markov E=    -120.975672487775     t=     2951.1
guidesymopt> initial guidesym value for identity orientation=    -20.01806310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86646640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74552936     iterations=    16 aa     -1.01187       -0.622423         2.29345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74552936     iterations=    16 aa      1.94022        -1.10659        0.206326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04704303     iterations=     8 aa     0.716840       -0.145316         2.02161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70991372     iterations=    19 aa     0.207936         1.00944         1.06551    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70991372     iterations=    11 aa    -0.174669         1.11172         1.71059    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86646640     iterations=    15 aa      2.01151        -2.04405        -1.36790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32952072     iterations=     8 aa      1.15309        0.639800         2.39368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55514716     iterations=    15 aa    -0.860815        -1.75238        0.192103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55514716     iterations=    12 aa     0.833181        0.862249       -0.292146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28207706     iterations=    10 aa      1.22416         1.34331         1.20165    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86646640     iterations=     8 aa     -1.38457         2.25473         1.21800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19007995     iterations=    13 aa    -0.855097        0.962695       -0.767444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30356152     iterations=    11 aa    -0.536255         2.35185       -0.633572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74552936     iterations=     9 aa     0.281738         1.08634        -2.04714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32952072     iterations=    10 aa     0.817213       -0.562831        0.419752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07194589     iterations=     9 aa     -1.32048        -1.77666         1.54217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70991372     iterations=    21 aa    -0.663428        -2.11556        0.545508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89329895     iterations=     5 aa      1.02608       -0.892663        -1.52750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19007995     iterations=     8 aa     -1.28255       -0.191494E-01    0.716292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25655790     iterations=    13 aa      1.40852        -1.46772        -2.37443    
guidesymopt> BEST orientation guidesym value     -20.86646640     for aa      2.174495489        0.7580668101       -0.5110042624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6831496     RMS=    0.6744375090E-02
guidesymcheck> mean and sd:         0.4692444614        0.3771945024 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.6105136409        1.6105136409       -3.7703538009
      52        1.7735359215        1.7735359215       -3.5034043425
guidesymcheck> suggest replacing atom       52 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48812 E=     -118.7115380320 steps=   53 RMS= 0.75525E-02                               t=     2951.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48813 E=     -119.5602448870 steps=   58 RMS= 0.63288E-02                               t=     2951.2
guidesymcheck> mean and sd:         0.4966242309        0.4274093240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9928480063        2.0075559645       -3.5897315432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48814 E=    -118.987751241965     steps=   61 RMS= 0.79325E-02 Markov E=    -120.683149597678     t=     2951.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48815 E=    -119.590703195538     steps=   96 RMS= 0.52679E-02 Markov E=    -120.683149597678     t=     2951.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48816 E=    -120.683524515636     steps=   73 RMS= 0.53155E-02 Markov E=    -120.683149597678     t=     2951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48817 E=    -119.869884577841     steps=  114 RMS= 0.79756E-02 Markov E=    -120.683524515636     t=     2951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48818 E=    -119.919972310128     steps=  106 RMS= 0.73173E-02 Markov E=    -120.683524515636     t=     2951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48819 E=    -120.311059335286     steps=   75 RMS= 0.72714E-02 Markov E=    -120.683524515636     t=     2951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48820 E=    -120.105579875671     steps=   81 RMS= 0.67985E-02 Markov E=    -120.683524515636     t=     2951.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48821 E=    -119.633368161296     steps=   98 RMS= 0.54159E-02 Markov E=    -120.683524515636     t=     2951.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48822 E=    -120.083014572930     steps=   59 RMS= 0.72751E-02 Markov E=    -120.683524515636     t=     2951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48823 E=    -119.262921852746     steps=  116 RMS= 0.60444E-02 Markov E=    -120.683524515636     t=     2951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48824 E=    -119.626115116130     steps=  165 RMS= 0.78930E-02 Markov E=    -120.683524515636     t=     2951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48825 E=    -120.068925415213     steps=   71 RMS= 0.71599E-02 Markov E=    -120.683524515636     t=     2951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48826 E=    -120.483688019587     steps=  100 RMS= 0.70050E-02 Markov E=    -120.683524515636     t=     2951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48827 E=    -119.484034210665     steps=   72 RMS= 0.64895E-02 Markov E=    -120.683524515636     t=     2952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48828 E=    -118.978300400140     steps=   95 RMS= 0.79594E-02 Markov E=    -120.683524515636     t=     2952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48829 E=    -119.518486350850     steps=  131 RMS= 0.68565E-02 Markov E=    -120.683524515636     t=     2952.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48830 E=    -120.683702947337     steps=   54 RMS= 0.46701E-02 Markov E=    -120.683524515636     t=     2952.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48831 E=    -120.217782768841     steps=   89 RMS= 0.71178E-02 Markov E=    -120.683702947337     t=     2952.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48832 E=    -119.511304964590     steps=  207 RMS= 0.78744E-02 Markov E=    -120.683702947337     t=     2952.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48833 E=    -120.472659621274     steps=   87 RMS= 0.44511E-02 Markov E=    -120.683702947337     t=     2952.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48834 E=    -120.041842555937     steps=  145 RMS= 0.64337E-02 Markov E=    -120.683702947337     t=     2952.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48835 E=    -120.127881617864     steps=   75 RMS= 0.72453E-02 Markov E=    -120.683702947337     t=     2952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48836 E=    -120.683594989164     steps=   69 RMS= 0.70986E-02 Markov E=    -120.683702947337     t=     2952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48837 E=    -120.472116419751     steps=   96 RMS= 0.74209E-02 Markov E=    -120.683594989164     t=     2952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48838 E=    -120.454486842506     steps=   66 RMS= 0.66058E-02 Markov E=    -120.683594989164     t=     2952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48839 E=    -120.682104002017     steps=   56 RMS= 0.73237E-02 Markov E=    -120.683594989164     t=     2952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48840 E=    -120.682653645974     steps=   56 RMS= 0.78386E-02 Markov E=    -120.682104002017     t=     2952.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48841 E=    -120.145807491690     steps=   64 RMS= 0.67380E-02 Markov E=    -120.682653645974     t=     2952.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48842 E=    -119.831555723445     steps=   74 RMS= 0.62044E-02 Markov E=    -120.682653645974     t=     2952.7
guidesymopt> initial guidesym value for identity orientation=    -20.03134340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80727516    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41092387     iterations=    12 aa    -0.884768       -0.942528        -2.25803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21093807     iterations=     8 aa     -1.58400         1.23715       -0.547707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24418330     iterations=    14 aa     0.183618        -1.54328        0.269631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47346311     iterations=     8 aa      1.54953        0.690447        0.567892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20476271     iterations=     7 aa    -0.209634       -0.264581        0.955105    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80727516     iterations=    17 aa     0.759766        0.605242       -0.129680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47346311     iterations=     8 aa    -0.719888         1.67174        -1.86867    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80727516     iterations=     9 aa     0.975905        0.252041       -0.900130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21093807     iterations=     8 aa     -1.96493       -0.475512        0.618110    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80727516     iterations=    28 aa     -1.28116        -1.76376        0.227776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47346311     iterations=    10 aa      1.65244       -0.266872       -0.306645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83165354     iterations=    12 aa      1.03396         1.64574         2.33459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32320870     iterations=    19 aa     -1.26598        -2.12593        0.149208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55663385     iterations=    12 aa     0.965790        0.645790         2.31210    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80727516     iterations=    16 aa    -0.762386        -2.08807        0.538832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91213388     iterations=    25 aa    -0.210607       -0.885311         1.00720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82816147     iterations=     8 aa     -1.53572        -2.25737        -1.35526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04270052     iterations=     8 aa     0.799542E-01   -0.182253        0.386795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47346311     iterations=    10 aa      1.35836         1.11915        0.965142    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91213388     iterations=    15 aa     0.451038E-01     2.39939        0.762229    
guidesymopt> BEST orientation guidesym value     -20.91213388     for aa     0.4510379405E-01     2.399390692        0.7622294157     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8315557     RMS=    0.6204355133E-02
guidesymcheck> mean and sd:         0.4358875877        0.3376246831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4852646637        1.4852646637       -3.3938378630
guidesymcheck> mean and sd:         0.4540776818        0.3606017875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7007494036        2.1606283734       -3.6900752146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48843 E=    -119.322312993281     steps=  103 RMS= 0.65316E-02 Markov E=    -119.831555723445     t=     2952.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48844 E=    -119.910990453336     steps=   84 RMS= 0.62183E-02 Markov E=    -119.831555723445     t=     2952.9
guidesymopt> initial guidesym value for identity orientation=    -19.94607274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61241209    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61241209     iterations=    20 aa     -2.31310        0.305639       -0.970836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38228156     iterations=    13 aa     -1.16046       -0.806538        -2.70466    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90163183     iterations=    10 aa     0.494179        -1.00680         2.28606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61241209     iterations=    20 aa     0.856453        -2.32954         1.23537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11664570     iterations=    12 aa    -0.477183        0.829416         1.51096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83158641     iterations=     6 aa    -0.636508       -0.467993        -2.41564    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90163183     iterations=    15 aa    -0.422526         2.44264        0.940489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61241209     iterations=    19 aa     -1.12426         1.06388         2.86233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47647746     iterations=    15 aa     0.269890         2.44650        -1.09877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15247348     iterations=    20 aa     0.151485         1.58756       -0.465556E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47647746     iterations=     8 aa     0.974993        0.756080         2.31179    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61241209     iterations=    19 aa    -0.816673         1.13270         2.56758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71997265     iterations=    18 aa    -0.138442         1.05646        -1.28917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47647746     iterations=    17 aa     0.662812E-01    -1.07046        -1.63304    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90163183     iterations=    11 aa      2.21728        -1.59852        -1.25266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15247348     iterations=    14 aa     0.733218         1.45563       -0.621807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15674240     iterations=    15 aa      1.60521       -0.627695       -0.677010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71997265     iterations=    20 aa     0.873023         1.12738        -2.65007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47647746     iterations=    11 aa     -2.00398        0.919504        0.209966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61241209     iterations=     7 aa     -2.04941       -0.763363       -0.451467    
guidesymopt> BEST orientation guidesym value     -20.90163183     for aa    -0.4225261960         2.442640977        0.9404887292     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9109905     RMS=    0.6218326057E-02
guidesymcheck> mean and sd:         0.4149562100        0.3546146054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6139565484        1.6139565484       -3.5956772240
guidesymcheck> mean and sd:         0.4232556792        0.3439121070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4928023539        2.0506193658       -3.8553719146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48845 E=    -119.484027631910     steps=   84 RMS= 0.72322E-02 Markov E=    -119.910990453336     t=     2953.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48846 E=    -118.813622555554     steps=  129 RMS= 0.72126E-02 Markov E=    -119.910990453336     t=     2953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48847 E=    -119.548801778406     steps=   62 RMS= 0.76771E-02 Markov E=    -119.910990453336     t=     2953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48848 E=    -119.629660367137     steps=   93 RMS= 0.66812E-02 Markov E=    -119.910990453336     t=     2953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48849 E=    -118.211542035234     steps=  112 RMS= 0.66869E-02 Markov E=    -119.910990453336     t=     2953.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48850 E=    -119.690127282788     steps=  143 RMS= 0.78925E-02 Markov E=    -119.910990453336     t=     2953.3
guidesymopt> initial guidesym value for identity orientation=    -20.29304472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90346431    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90346431     iterations=    12 aa      2.28928       -0.792579E-01   -0.812020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25260473     iterations=     9 aa     0.496015        0.903716         2.35870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53859818     iterations=    15 aa      2.73485        -1.31033         1.41312    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70832700     iterations=    17 aa      2.01708         1.86604        -1.51926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65853392     iterations=    13 aa     -1.67538         1.41758       -0.100862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70832700     iterations=     7 aa    -0.221600         2.21674       -0.740629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57079731     iterations=    13 aa     -3.12010        0.557017        0.181631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43530077     iterations=    17 aa    -0.958753         1.54236       -0.105269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75488013     iterations=    11 aa    -0.770531        -2.41654        -1.06002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75488013     iterations=    12 aa      2.26735       -0.537780        0.574515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12688052     iterations=    17 aa     0.552835        -1.78394         1.63037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09578867     iterations=     6 aa     -1.96834       -0.709960        -1.08946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63090203     iterations=    12 aa     0.180476         2.13908       -0.778112    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90346431     iterations=    16 aa      1.61555         1.44427        0.362022E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70832700     iterations=    21 aa     0.967670       -0.386283        0.813294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63090203     iterations=     8 aa     -1.21238       -0.949861        -2.52306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24131420     iterations=    12 aa     0.574153        0.556321E-01    -3.10150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12688052     iterations=    17 aa    -0.514223        -1.55092        0.726552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70832700     iterations=     9 aa    -0.203910         2.22092       -0.749386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75488013     iterations=     9 aa      2.42090        0.720797         1.04426    
guidesymopt> BEST orientation guidesym value     -20.90346431     for aa      2.289275416       -0.7925788890E-01   -0.8120202564     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6901273     RMS=    0.7892537458E-02
guidesymcheck> mean and sd:         0.4369537112        0.3324260459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.0410133666        2.0410133666       -3.6261698148
guidesymcheck> mean and sd:         0.4147066736        0.2617523985 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48851 E=    -119.156436046830     steps=  142 RMS= 0.79808E-02 Markov E=    -119.690127282788     t=     2953.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48852 E=    -120.283065336885     steps=  176 RMS= 0.78433E-02 Markov E=    -119.690127282788     t=     2953.5
guidesymopt> initial guidesym value for identity orientation=    -19.93735176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41202744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33082998     iterations=    14 aa    -0.497724        0.817105       -0.392681    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41202744     iterations=    31 aa    -0.390050        0.945211         1.86530    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03639601     iterations=     9 aa    -0.465232         1.55803        -1.79560    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62724578     iterations=    23 aa    -0.216217        -1.00819        -1.48901    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84302951     iterations=    10 aa    -0.729716       -0.599287       -0.159879E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93243568     iterations=     9 aa     0.565630        -1.78357         1.03698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46637213     iterations=    12 aa    -0.766986        0.243545        0.944244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07403173     iterations=     5 aa    -0.642778        0.343710E-01   -0.200389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02489084     iterations=     9 aa     -3.09415        0.149338        0.261868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33082998     iterations=    18 aa     -1.11096       -0.432447         2.14530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13566856     iterations=    14 aa     -3.18569        0.787585       -0.394100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08190167     iterations=     9 aa      1.49358       -0.854584         1.38826    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93243568     iterations=    12 aa     -1.57843         1.01543         2.21748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19930300     iterations=    10 aa     0.184913       -0.582299       -0.491009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08190167     iterations=    10 aa    -0.161124         1.59575       -0.840828E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16581347     iterations=    15 aa      1.42160        0.364081        0.766523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02489084     iterations=    23 aa     -3.10828       -0.583912E-01    0.265640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41202744     iterations=    21 aa     -2.14243       -0.939887       -0.559551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13392707     iterations=    10 aa      1.96556        -2.18308       -0.534789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33874821     iterations=    15 aa     0.456809         1.19841        -2.09411    
guidesymopt> BEST orientation guidesym value     -20.84302951     for aa    -0.7297155564       -0.5992865680       -0.1598790885E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2830653     RMS=    0.7843343029E-02
guidesymcheck> mean and sd:         0.4591306710        0.3745356680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7975095134        1.7975095134       -3.2540948853
guidesymcheck> mean and sd:         0.4233950235        0.2947088532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48853 E=    -120.468402914309     steps=   75 RMS= 0.61635E-02 Markov E=    -120.283065336885     t=     2953.6
guidesymopt> initial guidesym value for identity orientation=    -19.90958197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43218438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36318362     iterations=    15 aa    -0.488442         1.10909         2.63527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00319668     iterations=    17 aa     0.153275E-01   -0.952716E-01    -1.45296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22827496     iterations=    18 aa    -0.849725        0.534865E-01     1.44253    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43218438     iterations=     7 aa      1.06058        0.881982         2.72996    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43218438     iterations=    10 aa    -0.501577        -1.06102        -2.15144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22827496     iterations=    16 aa    -0.458218E-01    -2.49130       -0.702637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22827496     iterations=    23 aa    -0.870966       -0.199806E-01     1.60294    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43218438     iterations=    16 aa     0.100361       -0.992327        -1.17911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22827496     iterations=    17 aa    -0.580500        0.514622        0.190748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71543841     iterations=    11 aa    -0.722607       -0.488489        -1.39812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86663515     iterations=     6 aa      1.20970         1.53389       -0.612273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22827496     iterations=    10 aa    -0.915378       -0.480720         2.44889    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63699697     iterations=    10 aa    -0.743555       -0.560155       -0.787931E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22827496     iterations=    14 aa      2.18605       -0.992674        0.380885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04141857     iterations=    12 aa      1.26452        0.752279E-01   -0.364532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95116276     iterations=     9 aa      2.00824        0.681817E-01    -2.14911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43218438     iterations=    21 aa     -2.32262        0.209489        0.794266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07060008     iterations=    10 aa      1.62532       -0.401655       -0.679236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00319668     iterations=     9 aa     0.922586E-01   -0.116227E-01     1.11719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07060008     iterations=     8 aa      1.33517         1.00998        0.678705    
guidesymopt> BEST orientation guidesym value     -20.63699697     for aa    -0.7435551367       -0.5601549719       -0.7879305322E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4684029     RMS=    0.6163471680E-02
guidesymcheck> mean and sd:         0.4289182353        0.3416094533 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.5107171915        1.5107171915       -3.3591913089
      43        1.6833033700        1.6833033700       -2.6042076719
guidesymcheck> suggest replacing atom       43 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48854 E=     -119.8966276074 steps=   76 RMS= 0.74336E-02                               t=     2953.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48855 E=     -119.4933254505 steps=   92 RMS= 0.65527E-02                               t=     2953.7
guidesymcheck> mean and sd:         0.4424833070        0.4192293338 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.8513194881        3.8273457943       -3.4514540316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48856 E=    -119.779979207375     steps=  103 RMS= 0.73195E-02 Markov E=    -120.468402914309     t=     2953.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48857 E=    -120.741793485011     steps=  114 RMS= 0.70669E-02 Markov E=    -120.468402914309     t=     2953.8
guidesymopt> initial guidesym value for identity orientation=    -19.82468512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01487774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60793265     iterations=    24 aa     0.533092       -0.750892       -0.366305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49552258     iterations=    14 aa      2.06504        0.773721       -0.366730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15328479     iterations=    13 aa     -2.05471        -1.09290       -0.467061    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03590165     iterations=     9 aa     0.738889        0.445178         1.63728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25716281     iterations=     9 aa    -0.772747        -2.40839        -1.20782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09649735     iterations=    11 aa     -1.47812       -0.317482       -0.208097E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95584547     iterations=     7 aa      1.43184        0.103207        0.411067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33672029     iterations=    10 aa     -2.31341        0.924186       -0.905401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09649735     iterations=     8 aa     0.398007        -2.30712        -2.20380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67941632     iterations=     8 aa     0.862397        -1.94768        0.276108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33672029     iterations=    11 aa     0.900785       -0.696003E-01    -1.18900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92505127     iterations=    16 aa     -1.57971        0.332397        -1.84428    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60793265     iterations=     9 aa     -2.23667        -1.38586         1.25239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01487774     iterations=    15 aa     0.879965        -3.21467        0.217790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49552258     iterations=    16 aa     0.159269        -1.12656         1.87047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88847049     iterations=    13 aa     -1.52177         1.33492        -1.48288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25716281     iterations=    18 aa      1.09464         1.07020        -2.96231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07499740     iterations=     8 aa    -0.360602        0.376431E-01   -0.179451    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60793265     iterations=    13 aa     0.424832       -0.829804       -0.633692    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60793265     iterations=    14 aa     0.731486E-01   -0.996404        -1.36974    
guidesymopt> BEST orientation guidesym value     -20.60793265     for aa     0.7314855542E-01   -0.9964039059        -1.369743882     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7417935     RMS=    0.7066867275E-02
guidesymcheck> mean and sd:         0.4789363439        0.3845213441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0132837451        2.0132837451       -3.5502182730
guidesymcheck> mean and sd:         0.4314576574        0.3118298239 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48858 E=    -120.790404340097     steps=   72 RMS= 0.71920E-02 Markov E=    -120.741793485011     t=     2953.9
guidesymopt> initial guidesym value for identity orientation=    -19.73950533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67101607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93177163     iterations=     9 aa     0.958183         1.40081         1.16269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44083394     iterations=    14 aa     -1.35148         2.32515         1.38122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89692108     iterations=    18 aa      2.89139        0.404582       -0.333537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93177163     iterations=     7 aa      1.47998       -0.802824        -1.10446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88598491     iterations=    16 aa     0.827082         1.56632         2.00009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03510874     iterations=     8 aa    -0.158404        0.503858        -2.46770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88598491     iterations=    12 aa    -0.568761        -2.26471         1.96487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84915886     iterations=     8 aa     -2.70339       -0.824492        0.715843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92567444     iterations=     9 aa     -1.80332        0.618538         2.06562    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67101607     iterations=    17 aa    -0.665043        -1.04846        -2.50636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95888969     iterations=     7 aa      1.23021         1.39714         1.26918    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67101607     iterations=    21 aa     0.712761       -0.559981        0.169630    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67101607     iterations=    12 aa     -2.21526        0.587487        0.532196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92567444     iterations=     8 aa     -1.08023         1.20668         1.33671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89692108     iterations=    19 aa      2.90686       -0.790556       -0.437949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22039327     iterations=     9 aa      1.84620        -1.48281        0.101232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22076733     iterations=    10 aa      1.06746        -1.93473       -0.428877    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67101607     iterations=    15 aa      1.00462        0.748492         2.53759    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98022618     iterations=     8 aa     0.421833        -1.16984         1.55238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92034232     iterations=     9 aa     -1.39762       -0.399552        -1.49623    
guidesymopt> BEST orientation guidesym value     -20.67101607     for aa     0.7127614462       -0.5599806060        0.1696303401     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7904043     RMS=    0.7191977777E-02
guidesymcheck> mean and sd:         0.4929368360        0.4324445094 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8655343390        1.8655343390       -3.5098827306
guidesymcheck> mean and sd:         0.4228010303        0.3231478615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4044333008        2.8543508399       -3.4800741859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48859 E=    -120.067616018079     steps=   81 RMS= 0.78923E-02 Markov E=    -120.790404340097     t=     2954.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48860 E=    -118.913609024386     steps=   95 RMS= 0.77350E-02 Markov E=    -120.790404340097     t=     2954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48861 E=    -120.505596664439     steps=  121 RMS= 0.77560E-02 Markov E=    -120.790404340097     t=     2954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48862 E=    -119.765704493387     steps=  117 RMS= 0.76618E-02 Markov E=    -120.790404340097     t=     2954.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48863 E=    -120.185910781845     steps=   85 RMS= 0.77405E-02 Markov E=    -120.790404340097     t=     2954.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48864 E=    -119.829633228734     steps=   69 RMS= 0.58328E-02 Markov E=    -120.790404340097     t=     2954.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48865 E=    -120.301523293931     steps=   74 RMS= 0.79098E-02 Markov E=    -120.790404340097     t=     2954.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48866 E=    -119.949539495529     steps=   62 RMS= 0.72069E-02 Markov E=    -120.790404340097     t=     2954.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48867 E=    -119.303774016396     steps=  110 RMS= 0.58349E-02 Markov E=    -120.790404340097     t=     2954.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48868 E=    -120.092055501690     steps=   86 RMS= 0.78324E-02 Markov E=    -120.790404340097     t=     2954.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48869 E=    -119.765496879105     steps=  166 RMS= 0.63605E-02 Markov E=    -120.790404340097     t=     2954.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48870 E=    -120.597057254103     steps=  117 RMS= 0.77559E-02 Markov E=    -120.790404340097     t=     2954.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48871 E=    -120.407760706733     steps=   89 RMS= 0.72240E-02 Markov E=    -120.790404340097     t=     2954.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48872 E=    -119.882009003149     steps=  125 RMS= 0.74055E-02 Markov E=    -120.790404340097     t=     2954.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48873 E=    -119.921421222833     steps=  119 RMS= 0.68653E-02 Markov E=    -120.790404340097     t=     2954.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48874 E=    -119.666099106568     steps=  130 RMS= 0.71492E-02 Markov E=    -120.790404340097     t=     2954.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48875 E=    -120.790860768368     steps=   87 RMS= 0.51420E-02 Markov E=    -120.790404340097     t=     2955.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48876 E=    -119.184260732328     steps=   71 RMS= 0.70638E-02 Markov E=    -120.790860768368     t=     2955.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48877 E=    -120.381792342817     steps=  112 RMS= 0.69643E-02 Markov E=    -120.790860768368     t=     2955.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48878 E=    -118.109472235242     steps=  122 RMS= 0.76203E-02 Markov E=    -120.790860768368     t=     2955.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48879 E=    -119.187188060535     steps=   75 RMS= 0.61455E-02 Markov E=    -120.790860768368     t=     2955.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48880 E=    -119.586774068987     steps=   68 RMS= 0.63869E-02 Markov E=    -120.790860768368     t=     2955.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48881 E=    -119.582421056272     steps=  144 RMS= 0.63205E-02 Markov E=    -120.790860768368     t=     2955.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48882 E=    -119.660159978867     steps=  107 RMS= 0.75948E-02 Markov E=    -120.790860768368     t=     2955.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48883 E=    -118.765614095070     steps=  110 RMS= 0.79728E-02 Markov E=    -120.790860768368     t=     2955.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48884 E=    -120.232220122570     steps=   79 RMS= 0.71313E-02 Markov E=    -120.790860768368     t=     2955.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48885 E=    -119.899740726678     steps=   87 RMS= 0.65512E-02 Markov E=    -120.790860768368     t=     2955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48886 E=    -119.895806055399     steps=   58 RMS= 0.67368E-02 Markov E=    -120.790860768368     t=     2955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48887 E=    -118.763233687874     steps=   71 RMS= 0.45037E-02 Markov E=    -120.790860768368     t=     2955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48888 E=    -120.810845548089     steps=   93 RMS= 0.59556E-02 Markov E=    -120.790860768368     t=     2955.7
guidesymopt> initial guidesym value for identity orientation=    -19.58589871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93526631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.96926974     iterations=    11 aa     -1.53181         2.54015        0.431928    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25236230     iterations=    13 aa     -2.32061       -0.172907       -0.579253    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27400831     iterations=    11 aa    -0.996025        0.199423        0.893140    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41694677     iterations=    20 aa    -0.966934       -0.210829       -0.842922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25236230     iterations=    14 aa     -2.07902         1.64138        -1.20547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62874601     iterations=    12 aa     0.686433        0.390578        -2.64203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89516783     iterations=    12 aa      2.88535         1.16826        0.430823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79743077     iterations=    23 aa      1.01095         2.02903       -0.247559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09631955     iterations=    11 aa    -0.948749        0.888606       -0.251870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27400831     iterations=    11 aa    -0.828587        0.525001        0.220774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17856643     iterations=     8 aa    -0.961576        0.918923         2.59256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17856643     iterations=     9 aa     0.279159        0.917016        0.627098    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41694677     iterations=    18 aa     -1.64298         2.21774         1.43181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27400831     iterations=    11 aa      2.25745        0.903359         1.13313    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41694677     iterations=    14 aa    -0.777050       -0.560214       -0.885357E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17856643     iterations=    13 aa     -2.24843       -0.539446       -0.758374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88291154     iterations=    12 aa      2.17279        -1.59411       -0.521391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08681777     iterations=    12 aa    -0.352473        0.749896       -0.635939    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88291154     iterations=     7 aa      2.03502        -1.80705       -0.576112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27400831     iterations=    11 aa      2.29071        0.633094         1.03286    
guidesymopt> BEST orientation guidesym value     -20.41694677     for aa    -0.7770503871       -0.5602141238       -0.8853574224E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8108455     RMS=    0.5955598308E-02
guidesymcheck> mean and sd:         0.5032936411        0.3796650392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9143385113        1.9143385113       -3.6291783686
guidesymcheck> mean and sd:         0.5113576165        0.4580214449 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.7960011328        4.2087584230       -3.5163329935
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48889 E=    -118.719335359266     steps=  106 RMS= 0.65622E-02 Markov E=    -120.810845548089     t=     2955.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48890 E=    -120.788108831261     steps=   79 RMS= 0.55903E-02 Markov E=    -120.810845548089     t=     2955.8
guidesymopt> initial guidesym value for identity orientation=    -19.69153463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57869912    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21138335     iterations=    12 aa      1.20697        -1.61267       -0.798696E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93169522     iterations=    14 aa      2.14869        0.243531        0.396054    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80099976     iterations=     8 aa     0.146077       -0.106795        0.337138E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21138335     iterations=    17 aa     0.489999         1.25984        -1.88055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53513079     iterations=    21 aa    -0.259621        -1.04263        -1.88188    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57869912     iterations=    17 aa     0.391217         2.28743        0.805505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08825130     iterations=    11 aa    -0.632547         1.39390        0.824343    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57869912     iterations=    12 aa     -1.04361        0.199787        -1.55264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13182088     iterations=    10 aa      2.34161        -1.55513         1.42874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21138335     iterations=    13 aa     -1.79121        -1.84606        -1.61995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53513079     iterations=    13 aa     -1.73354         1.41411        0.117168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25486985     iterations=     9 aa     0.305750         1.21766        -1.98098    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57869912     iterations=    14 aa      1.50789       -0.968112         3.29174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06237356     iterations=     8 aa     0.975803         1.39349         1.88410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99122668     iterations=    12 aa      1.90646         1.22702        -1.40365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01515997     iterations=    18 aa    -0.363540       -0.347506         1.20748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53513079     iterations=    12 aa    -0.654912        -1.03312        -2.44540    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57869912     iterations=     8 aa      2.31387       -0.538882       -0.944243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20750027     iterations=    29 aa      1.72608         1.02907       -0.385289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08825130     iterations=     8 aa      1.84595       -0.857990         1.73793    
guidesymopt> BEST orientation guidesym value     -20.57869912     for aa      2.311124996       -0.5840822768       -0.9617245495     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7881088     RMS=    0.5590310835E-02
guidesymcheck> mean and sd:         0.4645028338        0.4280704034 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.6617523253        2.6617523253       -3.5308639811
guidesymcheck> mean and sd:         0.4486517975        0.3419935548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6486463173        4.3103986426       -3.5308639811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48891 E=    -119.896724851330     steps=   99 RMS= 0.67058E-02 Markov E=    -120.788108831261     t=     2955.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48892 E=    -120.004160811331     steps=   82 RMS= 0.60148E-02 Markov E=    -120.788108831261     t=     2956.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48893 E=    -119.833498554221     steps=  115 RMS= 0.61746E-02 Markov E=    -120.788108831261     t=     2956.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48894 E=    -119.573982915257     steps=   94 RMS= 0.78309E-02 Markov E=    -120.788108831261     t=     2956.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48895 E=    -118.536434431956     steps=  107 RMS= 0.71237E-02 Markov E=    -120.788108831261     t=     2956.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48896 E=    -120.779984861530     steps=   65 RMS= 0.78721E-02 Markov E=    -120.788108831261     t=     2956.2
guidesymopt> initial guidesym value for identity orientation=    -19.79707650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57618622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92681910     iterations=    13 aa     0.120154        0.122306       -0.201540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76878899     iterations=     7 aa     0.591619        -1.54458        0.259496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57618622     iterations=    13 aa    -0.774836        -1.01488        -2.54396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05755515     iterations=     8 aa     0.625325        0.898557        0.795133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91878117     iterations=    10 aa    -0.397845E-01     1.70096         2.19679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23656347     iterations=    16 aa     0.422804         2.01316        0.638385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34324116     iterations=    11 aa    -0.108539        0.945813         1.35717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79749975     iterations=     7 aa     0.289076         1.59363        0.339223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09496107     iterations=    17 aa     0.648444         2.71807         1.41110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09041120     iterations=     8 aa      2.31479         1.37280        0.283103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09496107     iterations=    13 aa     0.764065        -2.33235        -1.06414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09041120     iterations=    11 aa    -0.120337       -0.632691         2.51401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95319958     iterations=    10 aa      1.30747        0.739361        0.457311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09041120     iterations=    15 aa      1.09002        -2.71466       -0.690198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96494522     iterations=    12 aa      1.87565         1.25104        -1.38222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96494522     iterations=    10 aa     0.687591        -1.02498        0.795316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23656347     iterations=    13 aa      2.22251       -0.356662        -1.23395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76471228     iterations=     9 aa     0.126085        0.527563       -0.167148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23656347     iterations=    17 aa     0.219741        -1.27029         1.54611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06419032     iterations=     7 aa      1.53202       -0.827191       -0.602198    
guidesymopt> BEST orientation guidesym value     -20.57618622     for aa    -0.7748356199        -1.014880427        -2.543955578     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7799849     RMS=    0.7872056657E-02
guidesymcheck> mean and sd:         0.4525872816        0.2986173636 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4413574780        1.4413574780       -3.4647720835
guidesymcheck> mean and sd:         0.4624156601        0.3258945226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6837519093        2.1510662916       -3.5547653710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48897 E=    -120.082569083851     steps=  123 RMS= 0.72893E-02 Markov E=    -120.779984861530     t=     2956.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48898 E=    -119.642141911255     steps=   75 RMS= 0.74503E-02 Markov E=    -120.779984861530     t=     2956.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48899 E=    -118.251364571325     steps=  186 RMS= 0.60306E-02 Markov E=    -120.779984861530     t=     2956.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48900 E=    -120.519338081984     steps=   69 RMS= 0.67594E-02 Markov E=    -120.779984861530     t=     2956.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48901 E=    -119.838929292477     steps=   70 RMS= 0.57957E-02 Markov E=    -120.779984861530     t=     2956.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48902 E=    -119.736557767205     steps=   69 RMS= 0.65360E-02 Markov E=    -120.779984861530     t=     2956.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48903 E=    -120.403140590395     steps=   90 RMS= 0.76548E-02 Markov E=    -120.779984861530     t=     2956.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48904 E=    -119.902817299159     steps=  140 RMS= 0.75744E-02 Markov E=    -120.779984861530     t=     2956.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48905 E=    -120.801057100170     steps=   82 RMS= 0.76194E-02 Markov E=    -120.779984861530     t=     2956.7
guidesymopt> initial guidesym value for identity orientation=    -19.78024910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69047063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32506630     iterations=    15 aa     -2.52095        0.585408        -1.12164    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43947515     iterations=    19 aa     0.932592       -0.148228        -1.38543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99090124     iterations=     8 aa     0.444262        -1.13433        0.391573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98252803     iterations=     9 aa     0.392437         1.45866        -2.78756    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11740346     iterations=    12 aa      2.17689        0.375448        -1.01103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99090124     iterations=     9 aa    -0.433177         1.88468        0.102174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51647095     iterations=    21 aa      2.26768        0.104752       -0.655980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43947515     iterations=    19 aa     -1.62059         2.32686        -1.30725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11740346     iterations=    13 aa     0.465127E-01    -1.16256         1.06797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11740346     iterations=     8 aa    -0.166712E-01     2.11532        0.696826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34934029     iterations=    11 aa    -0.226162        -2.39869       -0.891090    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69047063     iterations=    18 aa     -1.45205         1.68571       -0.709970E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51647095     iterations=    14 aa    -0.516699       -0.824178        0.681775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99090124     iterations=     8 aa    -0.983363       -0.973185        -1.61719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34934029     iterations=    15 aa    -0.451109        0.793500       -0.476378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51647095     iterations=    10 aa    -0.993431        0.766344        -2.34346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05921066     iterations=     7 aa    -0.450301       -0.195918        0.515003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34934029     iterations=    13 aa     0.568162         1.03522        -2.32828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85807556     iterations=     9 aa      1.81361        0.758796        -2.05965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85807556     iterations=     7 aa      1.73446        0.836172        -1.99256    
guidesymopt> BEST orientation guidesym value     -20.69047063     for aa     0.4334946528       -0.8227272441       -0.5397123446     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8010571     RMS=    0.7619396050E-02
guidesymcheck> mean and sd:         0.4496065685        0.3344210617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6096595932        1.6096595932       -3.5329391428
guidesymcheck> mean and sd:         0.4194139526        0.2934476083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4493623614        1.7364041208       -3.6136731135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48906 E=    -119.591053146023     steps=   85 RMS= 0.57953E-02 Markov E=    -120.801057100170     t=     2956.8
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48907 E=    -119.643808520121     steps=   68 RMS= 0.71762E-02 Markov E=    -120.801057100170     t=     2956.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48908 E=    -120.800755522991     steps=   57 RMS= 0.60587E-02 Markov E=    -120.801057100170     t=     2956.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48909 E=    -119.342699645097     steps=  128 RMS= 0.51686E-02 Markov E=    -120.800755522991     t=     2957.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48910 E=    -120.497518368631     steps=   70 RMS= 0.61523E-02 Markov E=    -120.800755522991     t=     2957.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48911 E=    -120.800506501745     steps=  103 RMS= 0.68266E-02 Markov E=    -120.800755522991     t=     2957.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48912 E=    -120.858034866331     steps=   98 RMS= 0.55310E-02 Markov E=    -120.800506501745     t=     2957.1
guidesymopt> initial guidesym value for identity orientation=    -19.50282167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55904225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29501354     iterations=    14 aa     0.429923        -2.51536         1.08557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92625796     iterations=     8 aa     0.947032        -1.34458         1.98222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29501354     iterations=    16 aa    -0.585081         1.10432         2.63143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16312229     iterations=    14 aa      1.99150        -1.26289        0.275958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29501354     iterations=    17 aa     -1.18360         2.77291        -1.38923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29501354     iterations=    18 aa     -1.54566         2.42838        -1.35473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67460163     iterations=    11 aa     0.190876        0.408130        0.134086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82002277     iterations=     9 aa      1.77458         1.41708        -1.48075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64025551     iterations=     8 aa    -0.204519        -2.95146        0.991082E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55904225     iterations=    19 aa      1.06181        0.817447         2.67046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09238907     iterations=    16 aa      1.68021        -1.40556        0.132804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75921132     iterations=    11 aa     0.889750E-01   -0.442710         1.45878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63269616     iterations=     9 aa     -2.02026        -1.34179        -1.24726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32210418     iterations=    23 aa     -1.07335        0.571398        -2.11967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29501354     iterations=    22 aa     -2.21589         1.27574        -1.09254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09238907     iterations=    17 aa    -0.193190        0.984128        -1.03524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32210418     iterations=    11 aa    -0.844203         2.38353         1.25926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86338169     iterations=     9 aa     -1.15190        0.299807       -0.222234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09238907     iterations=    19 aa      2.34228        0.114369E-01    0.884403    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55904225     iterations=    16 aa     0.233376       -0.935490       -0.920536    
guidesymopt> BEST orientation guidesym value     -20.55904225     for aa      1.061806873        0.8174469319         2.670455170     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8580349     RMS=    0.5530977451E-02
guidesymcheck> mean and sd:         0.4535102239        0.3396486158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8018127827        1.8018127827       -3.4694901496
guidesymcheck> mean and sd:         0.4377669550        0.3076129850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6425242015        2.7359707371       -3.7343414302
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48913 E=    -120.323731593908     steps=  119 RMS= 0.59038E-02 Markov E=    -120.858034866331     t=     2957.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48914 E=    -120.528637631418     steps=   98 RMS= 0.65349E-02 Markov E=    -120.858034866331     t=     2957.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48915 E=    -120.273538575250     steps=   73 RMS= 0.64809E-02 Markov E=    -120.858034866331     t=     2957.3
guidesymopt> initial guidesym value for identity orientation=    -19.42157358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39163328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84674800     iterations=     9 aa     -1.84644       -0.728245       -0.428451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64094666     iterations=    12 aa      1.31903        -1.54529         1.26893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76622134     iterations=    14 aa     -1.56627         1.07564       -0.978093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20205449     iterations=    13 aa      1.08638        -1.79921       -0.329748    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09582379     iterations=    12 aa     0.868378       -0.919275        -2.65626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70999255     iterations=    10 aa    -0.608834       -0.214621       -0.281098    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39163328     iterations=    20 aa     -1.55023         1.59424        0.486347E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93795431     iterations=    13 aa    -0.928228        -1.41493       -0.907100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20205449     iterations=     9 aa    -0.176641        -2.26731        -1.03422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76622134     iterations=    18 aa    -0.493089E-01    -2.34250         1.87188    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.39163328     iterations=    11 aa     0.769226       -0.518159        0.465652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65595735     iterations=    20 aa      1.38015         1.76766       -0.464100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22677126     iterations=    12 aa      2.13183        0.520138       -0.533972    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39163328     iterations=    10 aa      1.02413         2.31171        -1.13803    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.39163328     iterations=    19 aa     -2.02962        0.988219        0.424879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.43685932     iterations=     9 aa     -2.69290       -0.363230        -1.42723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54889175     iterations=    14 aa    -0.208954       -0.372367        0.132382E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09582379     iterations=    16 aa     -1.58171        -1.61798        0.160302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81125584     iterations=    12 aa    -0.621184         1.05062         1.94233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71410640     iterations=    14 aa      1.21386        -2.69884       -0.832659    
guidesymopt> BEST orientation guidesym value     -20.39163328     for aa     0.9229858019       -0.2771723089         1.021998387     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2735386     RMS=    0.6480883913E-02
guidesymcheck> mean and sd:         0.4566077071        0.3419894688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5100943659        1.5100943659       -3.2923975244
guidesymcheck> mean and sd:         0.4505089091        0.3470973497 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48916 E=    -119.748985539231     steps=   82 RMS= 0.68912E-02 Markov E=    -120.273538575250     t=     2957.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48917 E=    -119.583464335423     steps=  103 RMS= 0.72440E-02 Markov E=    -120.273538575250     t=     2957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48918 E=    -119.564379376969     steps=   83 RMS= 0.74585E-02 Markov E=    -120.273538575250     t=     2957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48919 E=    -120.104447048656     steps=   73 RMS= 0.68677E-02 Markov E=    -120.273538575250     t=     2957.6
guidesymopt> initial guidesym value for identity orientation=    -19.73294663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63617978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28397914     iterations=    14 aa     -2.34773         1.13890        -1.21120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13547934     iterations=    10 aa    -0.370775        0.731625        -1.13540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89454444     iterations=     7 aa     0.229510E-02     1.40401       -0.960054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66384859     iterations=     9 aa      1.67676         1.53844        0.559007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64541172     iterations=    18 aa     -1.74870         2.07642        0.442378    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66538168     iterations=     7 aa     -1.09116        -1.00819         2.58716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24458359     iterations=    13 aa      1.12483         1.23248        -1.22172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13547934     iterations=     6 aa      2.06871         1.69502         1.01135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85285689     iterations=    11 aa    -0.139470        -1.99622        0.461088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63617978     iterations=    12 aa      2.85958         1.29575        -1.36402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28397914     iterations=    10 aa     0.450450        0.795977        0.452132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80000172     iterations=     9 aa    -0.571297         2.07359        0.423668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97659328     iterations=    19 aa     0.464177        0.199340        -3.15622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28397914     iterations=    14 aa     -2.41924        0.600323        -1.05622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97659328     iterations=    15 aa     0.792437        -2.71372       -0.672661E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28397914     iterations=    19 aa     0.831206        0.405295       -0.667529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24458359     iterations=    19 aa     0.811938        -1.44563        0.722167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24458359     iterations=     8 aa     -1.09258         1.21889         1.08122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28397914     iterations=    13 aa    -0.799573        -2.12545        0.428701    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28397914     iterations=    13 aa     -1.35899        -1.77806        0.114659    
guidesymopt> BEST orientation guidesym value     -20.66538168     for aa     -1.091161591        -1.008186346         2.587159290     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1044470     RMS=    0.6867702437E-02
guidesymcheck> mean and sd:         0.4205800331        0.3383795419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6480239099        1.6480239099       -3.3318246801
guidesymcheck> mean and sd:         0.4368186937        0.4086292254 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.5385548146        2.8010270970       -3.8055832810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48920 E=    -118.966757303368     steps=  110 RMS= 0.73782E-02 Markov E=    -120.104447048656     t=     2957.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48921 E=    -119.108863136735     steps=   87 RMS= 0.66983E-02 Markov E=    -120.104447048656     t=     2957.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48922 E=    -120.479063916167     steps=  203 RMS= 0.71318E-02 Markov E=    -120.104447048656     t=     2957.8
guidesymopt> initial guidesym value for identity orientation=    -20.07637916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85211298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16752946     iterations=    18 aa     -1.63420        0.695292       -0.129768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27655202     iterations=     8 aa      2.10470        0.793229        -1.94248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95289897     iterations=     8 aa     -1.29151       -0.744948        0.120332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32816078     iterations=     9 aa     0.898020        0.345806       -0.336411    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85211298     iterations=    18 aa     -1.14995       -0.988085E-01    -1.67018    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97634296     iterations=    13 aa     -1.28520        -2.94554        0.349735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24889828     iterations=    17 aa     0.942482        0.148119        -1.43826    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85211298     iterations=    12 aa      1.11397       -0.892681         2.57114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06900791     iterations=    10 aa     -2.09114       -0.252723        -1.50951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47188192     iterations=    10 aa    -0.848929E-01     1.00980        -1.35203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50769174     iterations=    11 aa     0.291933         2.38214        -1.00078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16752946     iterations=    12 aa     -1.36830        -1.62295         1.60116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01686293     iterations=    10 aa     -2.91269        0.889853       -0.831966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99288886     iterations=     9 aa      1.47293         1.65966        0.814620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32816078     iterations=    13 aa      1.31247        -2.41310         1.42347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32816078     iterations=    32 aa     -1.96187         1.63448        -1.25516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06900791     iterations=     9 aa    -0.527540E-01    -1.81661        0.430329    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85211298     iterations=    14 aa    -0.686885E-01    -1.04513        0.902470    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85211298     iterations=    14 aa     0.176071        -1.07995         1.31182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02749541     iterations=    11 aa     0.230337       -0.508101         2.74163    
guidesymopt> BEST orientation guidesym value     -20.85211298     for aa    -0.8904706343       -0.5418368085       -0.8445551842     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4790639     RMS=    0.7131768592E-02
guidesymcheck> mean and sd:         0.4422900067        0.3509777457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7124230982        1.7124230982       -3.7387348169
guidesymcheck> mean and sd:         0.4305016084        0.3182651131 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48923 E=    -119.907219719298     steps=  191 RMS= 0.71527E-02 Markov E=    -120.479063916167     t=     2958.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48924 E=    -120.480278226591     steps=   64 RMS= 0.66591E-02 Markov E=    -120.479063916167     t=     2958.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48925 E=    -119.968368063865     steps=   91 RMS= 0.74814E-02 Markov E=    -120.480278226591     t=     2958.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48926 E=    -120.639069762865     steps=   79 RMS= 0.67510E-02 Markov E=    -120.480278226591     t=     2958.1
guidesymopt> initial guidesym value for identity orientation=    -20.00915934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51755643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33653962     iterations=     9 aa    -0.120949        0.149123         2.52141    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18640374     iterations=    14 aa      1.27473        0.333564       -0.723192    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61392565     iterations=    15 aa    -0.496728         1.22409         2.29163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33653962     iterations=     8 aa     -2.96103       -0.659947       -0.153195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05690607     iterations=    13 aa      1.28824       -0.410093       -0.335092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96804017     iterations=     8 aa    -0.486046       -0.363246        0.930312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00393889     iterations=    10 aa     0.535326        0.738714         2.02709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51755643     iterations=     9 aa      1.42915         1.62477        0.180937    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61392565     iterations=    13 aa     0.519718        -2.37337         1.20775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31922676     iterations=    12 aa      1.33802         1.17410        -2.29127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32975097     iterations=    21 aa    -0.427076        -1.31426        -1.73450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07286318     iterations=     8 aa    -0.112186         1.68398       -0.238761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03686364     iterations=     9 aa     0.304252        0.268504         2.51710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94197624     iterations=     9 aa     0.290896        -1.02579        0.664164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32975097     iterations=    13 aa     -1.83041        -2.06944         1.83405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88402429     iterations=    10 aa     -2.69499       -0.806508        -1.07257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30725586     iterations=    19 aa     0.467240        -1.01475       -0.756513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33653962     iterations=    11 aa     0.130850        0.742406E-01   -0.943576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56121387     iterations=    12 aa      1.31495        -1.81864       -0.199897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51755643     iterations=    10 aa    -0.891937       -0.434397       -0.439237    
guidesymopt> BEST orientation guidesym value     -20.61392565     for aa    -0.4967280186         1.224093821         2.291625191     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6390698     RMS=    0.6750974762E-02
guidesymcheck> mean and sd:         0.4758447246        0.3382906764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5959644882        1.5959644882       -3.8384380349
guidesymcheck> mean and sd:         0.4545973311        0.3230040455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8621497073        2.0271490648       -3.2822468872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48927 E=    -119.193867979355     steps=  155 RMS= 0.79617E-02 Markov E=    -120.639069762865     t=     2958.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48928 E=    -119.852817007819     steps=  124 RMS= 0.75985E-02 Markov E=    -120.639069762865     t=     2958.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48929 E=    -119.905349590576     steps=   81 RMS= 0.74867E-02 Markov E=    -120.639069762865     t=     2958.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48930 E=    -118.147356626016     steps=   94 RMS= 0.73257E-02 Markov E=    -120.639069762865     t=     2958.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48931 E=    -119.416482815452     steps=  103 RMS= 0.79200E-02 Markov E=    -120.639069762865     t=     2958.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48932 E=    -119.637215963967     steps=   98 RMS= 0.61747E-02 Markov E=    -120.639069762865     t=     2958.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48933 E=    -119.769753599022     steps=  100 RMS= 0.71634E-02 Markov E=    -120.639069762865     t=     2958.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48934 E=    -120.534103176125     steps=   95 RMS= 0.74782E-02 Markov E=    -120.639069762865     t=     2958.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48935 E=    -120.638372562978     steps=   61 RMS= 0.78601E-02 Markov E=    -120.639069762865     t=     2958.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48936 E=    -119.526860446381     steps=   65 RMS= 0.79918E-02 Markov E=    -120.638372562978     t=     2958.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48937 E=    -119.865442088618     steps=   58 RMS= 0.65509E-02 Markov E=    -120.638372562978     t=     2958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48938 E=    -120.372513397225     steps=   74 RMS= 0.68312E-02 Markov E=    -120.638372562978     t=     2958.8
guidesymopt> initial guidesym value for identity orientation=    -19.92371061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43662083    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62374702     iterations=    18 aa     -1.09221       -0.308131        -1.41003    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00367973     iterations=    12 aa     0.386303E-01    -1.88161         1.92229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94435748     iterations=    19 aa      1.60602       -0.675857        -2.36689    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87448139     iterations=    13 aa      1.94011       -0.559344         1.43061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09615161     iterations=    15 aa    -0.334398        -2.48620         2.17569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00367973     iterations=    13 aa     -1.10056        -1.08105        0.712458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24704510     iterations=    14 aa    -0.110166        0.196086         2.15599    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69193006     iterations=    20 aa     -2.25082       -0.571127       -0.442955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39444250     iterations=    16 aa      1.13768       -0.206531        0.897287    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69193006     iterations=    10 aa     -1.76914        -1.44088        0.626891E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69193006     iterations=    10 aa     0.944638       -0.105277        -1.47012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24704510     iterations=    13 aa     0.100485        0.153727       -0.183827E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94435748     iterations=    13 aa     -2.09000       -0.199905        -1.24878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43662083     iterations=    16 aa    -0.835218       -0.457292       -0.360163    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69193006     iterations=    11 aa     -2.27489         1.26015        -1.10419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24704510     iterations=     9 aa      3.22261        0.440839        0.227985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16722762     iterations=    11 aa    -0.830208       -0.698296         1.78043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85039239     iterations=     8 aa    -0.216855       -0.354941        0.894463    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55407521     iterations=    10 aa      1.37232        -1.77675       -0.137879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09488572     iterations=     8 aa      2.01236        0.584572        -1.55792    
guidesymopt> BEST orientation guidesym value     -20.69193006     for aa     -2.274886937         1.260149636        -1.104187326     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3725134     RMS=    0.6831169988E-02
guidesymcheck> mean and sd:         0.4757585000        0.3855080639 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7853396022        1.7853396022       -3.5586351143
guidesymcheck> mean and sd:         0.4545959061        0.3214477240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5221184113        2.2476290202       -3.6229746700
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48939 E=    -118.389374583675     steps=  129 RMS= 0.78301E-02 Markov E=    -120.372513397225     t=     2958.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48940 E=    -120.517639153521     steps=   63 RMS= 0.66473E-02 Markov E=    -120.372513397225     t=     2958.9
guidesymopt> initial guidesym value for identity orientation=    -19.81889691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45773264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70792667     iterations=     7 aa     -2.42266        0.329463       -0.836580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81586499     iterations=    13 aa    -0.126121        0.475373        0.977331    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87464136     iterations=    11 aa    -0.719699        0.786433        0.842772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99247249     iterations=     8 aa     -1.64920       -0.501379        -1.81928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05498191     iterations=     5 aa     -1.17787        -1.49896       -0.746137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20433895     iterations=     9 aa    -0.950385       -0.311103       -0.352265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97841079     iterations=     9 aa     0.518876         1.85096         1.29114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36929503     iterations=     7 aa      1.25316         2.19769        -1.54892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45773264     iterations=    12 aa      2.31247        0.234958        -1.08739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50592385     iterations=    10 aa     0.196686         1.01936        -1.84790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05498191     iterations=    27 aa      1.75267        -1.21511         1.44274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45773264     iterations=    10 aa      1.83195         1.14944       -0.593877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50592385     iterations=    15 aa      2.18533       -0.723979        0.465528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45773264     iterations=    32 aa      2.18566        0.567563       -0.931803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05498191     iterations=    22 aa    -0.256628E-01     1.30664        0.250315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97841079     iterations=    13 aa      1.43910        0.972371        0.296911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36929503     iterations=    19 aa     0.116863         2.23884        -1.12243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36929503     iterations=     9 aa      2.85543         1.32523        -1.75868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50592385     iterations=    15 aa    -0.971870       -0.792017         2.63260    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70792667     iterations=    12 aa     0.188906        -2.47381        0.911849    
guidesymopt> BEST orientation guidesym value     -20.70792667     for aa     0.1889057009        -2.473810395        0.9118492666     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5176392     RMS=    0.6647281138E-02
guidesymcheck> mean and sd:         0.4598670438        0.4106750256 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.0446528471        2.0446528471       -3.4185194305
      25        2.0663554664        2.0663554664       -3.3771466732
guidesymcheck> suggest replacing atom       25 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48941 E=     -119.7410571263 steps=   48 RMS= 0.62788E-02                               t=     2959.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48942 E=     -120.4451496176 steps=   97 RMS= 0.74156E-02                               t=     2959.1
guidesymcheck> mean and sd:         0.4255060538        0.3119682506 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.4371659859        2.3615280094       -3.7304296347
      25        1.5498839374        3.6162394038       -3.6049672591
guidesymcheck> suggest replacing atom       25 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48943 E=     -120.0635466848 steps=   76 RMS= 0.77224E-02                               t=     2959.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48944 E=     -119.0666004424 steps=   65 RMS= 0.76930E-02                               t=     2959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48945 E=    -118.868093471432     steps=  170 RMS= 0.62374E-02 Markov E=    -120.517639153521     t=     2959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48946 E=    -120.232920977407     steps=  106 RMS= 0.59473E-02 Markov E=    -120.517639153521     t=     2959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48947 E=    -120.517022663608     steps=   61 RMS= 0.62768E-02 Markov E=    -120.517639153521     t=     2959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48948 E=    -119.351660635077     steps=   83 RMS= 0.69697E-02 Markov E=    -120.517022663608     t=     2959.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48949 E=    -120.533898616279     steps=   96 RMS= 0.79266E-02 Markov E=    -120.517022663608     t=     2959.4
guidesymopt> initial guidesym value for identity orientation=    -19.79445046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33939397    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71974285     iterations=    12 aa      2.54710        -1.62116         1.33922    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93027393     iterations=     9 aa    -0.245466        -1.31058        0.680366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33939397     iterations=    10 aa    -0.649248E-01   -0.831454        -1.49475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84058695     iterations=     8 aa      1.76067       -0.823012        0.657417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93422637     iterations=    10 aa     0.934905         1.94897        -1.48419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75741942     iterations=    10 aa    -0.954593         1.78170       -0.875105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76536026     iterations=    10 aa     -1.77638        -1.95821        0.706195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93422637     iterations=    13 aa      1.53547        0.522364         2.00365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30338410     iterations=    12 aa      1.80489         2.05780         1.46017    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71974285     iterations=    10 aa     0.978898       -0.662503        -2.57630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98913968     iterations=    15 aa     0.568374         1.82878         1.19296    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71974285     iterations=    12 aa     -2.39729       -0.211347       -0.717104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85988232     iterations=    10 aa     0.931996       -0.729454         1.56225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14573791     iterations=     7 aa    -0.266720        -1.09156         1.53355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79277673     iterations=    11 aa      1.11351         1.81589        -2.08074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33939397     iterations=    12 aa     -2.57090       -0.628551        0.933362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30338410     iterations=    10 aa    -0.153843E-02     1.11276        -1.62099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85988232     iterations=     7 aa     0.627232       -0.909299         1.02581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30338410     iterations=    13 aa      2.27688        0.726770         1.06493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18217986     iterations=    16 aa     -1.19117        0.201526        -1.66613    
guidesymopt> BEST orientation guidesym value     -20.71974285     for aa      2.547100001        -1.621162392         1.339220657     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5338986     RMS=    0.7926646246E-02
guidesymcheck> mean and sd:         0.4375318483        0.3950415842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.2027913388        2.2027913388       -3.4288232479
guidesymcheck> mean and sd:         0.4018915102        0.3063784543 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.3662531660        1.6175821272       -3.1202353421
      45        1.4884370802        2.8898762562       -3.6001089550
guidesymcheck> suggest replacing atom       45 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48950 E=     -120.4581993769 steps=   77 RMS= 0.54327E-02                               t=     2959.5
guidesymcheck> suggest replacing atom       41 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48951 E=     -119.8855937945 steps=   52 RMS= 0.53401E-02                               t=     2959.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48952 E=    -119.579180778588     steps=   67 RMS= 0.73563E-02 Markov E=    -120.533898616279     t=     2959.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48953 E=    -120.036503864259     steps=   84 RMS= 0.70113E-02 Markov E=    -120.533898616279     t=     2959.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48954 E=    -120.284245134865     steps=   79 RMS= 0.79247E-02 Markov E=    -120.533898616279     t=     2959.7
guidesymopt> initial guidesym value for identity orientation=    -19.86504096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23561365    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79671297     iterations=    11 aa    -0.955154        -2.13639        0.354928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28126633     iterations=    11 aa     0.538743        0.864789        -2.51048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21738524     iterations=     9 aa      1.34425         1.57849       -0.242872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81989583     iterations=     7 aa    -0.666273         2.78506       -0.911108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75683585     iterations=    19 aa    -0.432440        -1.31713        -2.11258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66615577     iterations=     9 aa     -1.15113        0.873495        0.959400    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79671297     iterations=    13 aa     0.829136        0.242860       -0.964908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27823043     iterations=    11 aa      1.90722        0.914316       -0.425620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20439531     iterations=     7 aa     0.259796       -0.784608        -1.42617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79671297     iterations=    12 aa     0.953676       -0.624322        -2.54487    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79671297     iterations=    26 aa    -0.325268        0.957209         2.04989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01165360     iterations=     9 aa      1.74560       -0.283259       -0.592879    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75683585     iterations=    11 aa      1.00466       -0.472688        0.430802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27611045     iterations=    14 aa     0.603821       -0.401595        0.487089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71387399     iterations=     7 aa     -1.74004       -0.871311        0.717500    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79671297     iterations=    10 aa     -1.24835        -1.95834        0.208008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32445101     iterations=    10 aa     -1.04538        0.128363         1.05234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32445101     iterations=     9 aa      2.23245       -0.132943        0.729267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32445101     iterations=    14 aa     -1.29514        -2.27192        -1.40480    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32266335     iterations=    16 aa     0.220893        -2.33935       -0.797660    
guidesymopt> BEST orientation guidesym value     -20.79671297     for aa     0.8291362289        0.2428599763       -0.9649079129     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2842451     RMS=    0.7924738281E-02
guidesymcheck> mean and sd:         0.3997169900        0.3354526694 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4068906257        0.3658125901 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6854898819        2.9866743935       -3.2173812574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48955 E=    -120.285617322671     steps=   54 RMS= 0.73436E-02 Markov E=    -120.284245134865     t=     2959.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48956 E=    -120.702838100713     steps=  138 RMS= 0.74220E-02 Markov E=    -120.285617322671     t=     2959.8
guidesymopt> initial guidesym value for identity orientation=    -19.82404327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03601168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65144860     iterations=     8 aa     0.120581        -1.69928        0.370232E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21150202     iterations=    11 aa    -0.873498       -0.588540       -0.395421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81194815     iterations=    12 aa    -0.307490       -0.622300E-01     2.57783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12817591     iterations=    22 aa      2.03811       -0.790940        0.414002    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49267149     iterations=    17 aa     -2.18585       -0.416295         1.02601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11603213     iterations=    10 aa      1.40328       -0.790814         2.72893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71878993     iterations=     7 aa     -1.74212       -0.593135        -2.09842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92299258     iterations=     8 aa     -1.76000         1.99624       -0.630982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69037090     iterations=    14 aa     -1.41997         1.77787        -1.98454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69867591     iterations=     7 aa     0.860871       -0.763206         1.54559    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62843205     iterations=    15 aa     0.115142        -2.44598        0.806272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84779307     iterations=    12 aa    -0.957092        -1.15532         1.04109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21150202     iterations=    10 aa    -0.877324         2.24128         1.25615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83619091     iterations=    12 aa      2.35145         1.58384       -0.512581E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21150202     iterations=    13 aa     -1.80304         1.96225         1.53213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84554667     iterations=    14 aa     0.148534E-01     2.02378        -2.37837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85193388     iterations=     7 aa      1.52510        0.729250        0.428786E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81194815     iterations=     9 aa    -0.277103E-01    0.236645       -0.711504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88939283     iterations=     9 aa     0.127990        0.773911        -2.64951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49267149     iterations=    12 aa    -0.752989         1.97672       -0.655329    
guidesymopt> BEST orientation guidesym value     -20.62843205     for aa     0.1151417425        -2.445981013        0.8062721566     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7028381     RMS=    0.7421973988E-02
guidesymcheck> mean and sd:         0.4182897087        0.3470649182 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5573878556        1.5573878556       -3.2002206797
guidesymcheck> mean and sd:         0.4331163529        0.3976442688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.2001639728        3.0992138138       -3.6275942151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48957 E=    -119.903958292957     steps=  122 RMS= 0.63209E-02 Markov E=    -120.702838100713     t=     2959.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48958 E=    -119.487381641076     steps=  143 RMS= 0.66174E-02 Markov E=    -120.702838100713     t=     2960.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48959 E=    -120.618786266317     steps=  170 RMS= 0.56136E-02 Markov E=    -120.702838100713     t=     2960.1
guidesymopt> initial guidesym value for identity orientation=    -20.04490419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11013235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33722871     iterations=    15 aa     0.194521       -0.915344E-01   -0.431188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71306147     iterations=     8 aa     0.457113        -1.61663       -0.114219E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44410740     iterations=    19 aa      1.28880        -2.02946       -0.129927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33722871     iterations=    15 aa     0.142172       -0.181855        -1.36217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39784329     iterations=    15 aa      1.35131         1.63724        0.312761E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16710870     iterations=     9 aa     0.700232       -0.537785       -0.461832    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56989838     iterations=    15 aa     -1.98327        0.559598        0.504347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84579831     iterations=     9 aa      1.38009        0.425725        -2.53421    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56989838     iterations=    16 aa     -2.00519        -1.37449         1.45640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83665704     iterations=    12 aa     -1.57055        0.447581E-01   -0.203055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44410740     iterations=    16 aa      1.45064        -1.91288       -0.526430E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06070732     iterations=    12 aa    -0.261501        -2.03706         2.43482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44410740     iterations=    17 aa      2.57804        0.698139        0.939037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33722871     iterations=    16 aa      2.68116        -1.98137        0.143262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44410740     iterations=    20 aa    -0.731050        0.258523         1.00084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06070732     iterations=     9 aa      1.34195        -1.22847       -0.847057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89502988     iterations=     6 aa    -0.859626       -0.889954         1.38667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90389267     iterations=     8 aa    -0.594642        -1.58507       -0.317720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.56989838     iterations=    10 aa     -2.11522        0.931205E-01    0.783615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44410740     iterations=    25 aa      2.58797        0.357125        0.856042    
guidesymopt> BEST orientation guidesym value     -20.56989838     for aa     -1.983270993        0.5595977188        0.5043467000     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6187863     RMS=    0.5613565264E-02
guidesymcheck> mean and sd:         0.5018916461        0.4162754153 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.8608309283        1.8608309283       -2.4801973436
      43        1.9337504438        1.9337504438       -3.7439052757
guidesymcheck> suggest replacing atom       43 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48960 E=     -119.4455894217 steps=   98 RMS= 0.66316E-02                               t=     2960.2
guidesymcheck> suggest replacing atom       10 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48961 E=     -120.2864515705 steps=   64 RMS= 0.68925E-02                               t=     2960.2
guidesymcheck> mean and sd:         0.4804086351        0.4536453536 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        3.0666688826        5.0004193264       -3.5615766902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48962 E=    -120.276411735760     steps=   66 RMS= 0.79313E-02 Markov E=    -120.618786266317     t=     2960.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48963 E=    -119.264789445891     steps=   73 RMS= 0.79691E-02 Markov E=    -120.618786266317     t=     2960.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48964 E=    -120.618633125307     steps=   87 RMS= 0.61142E-02 Markov E=    -120.618786266317     t=     2960.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48965 E=    -120.448649325473     steps=  100 RMS= 0.45404E-02 Markov E=    -120.618633125307     t=     2960.4
guidesymopt> initial guidesym value for identity orientation=    -20.09046315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45030051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18341774     iterations=    11 aa    -0.542913        -1.64512       -0.582351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99340664     iterations=     9 aa     0.575293        -2.61998        0.154403    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65444592     iterations=    16 aa     0.480992        -2.27961       -0.625220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45030051     iterations=     7 aa    -0.196843       -0.883558E-01    -1.19920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59450007     iterations=     9 aa      2.12507        0.674845       -0.707716    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46041061     iterations=    14 aa    -0.563771        -1.45674        -2.34611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30230896     iterations=     8 aa      1.86986       -0.459426        0.128985E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93040787     iterations=    17 aa     -1.98999        0.685336       -0.514926    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96228936     iterations=    13 aa     -2.38571        0.778102        -1.13620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46041061     iterations=     9 aa     0.859671       -0.783236       -0.312239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18758327     iterations=    21 aa     -2.77293       -0.881037        0.200902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05481172     iterations=     9 aa     0.911389        -2.35600        -1.95834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65444592     iterations=    14 aa      2.25949       -0.510157        0.573081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18341774     iterations=    16 aa     0.732859         1.32499       -0.940009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59450007     iterations=     8 aa     -1.05998         2.18391         1.17992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18758327     iterations=     7 aa     0.162969        0.324969         2.67055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18749991     iterations=    12 aa     0.751806        -1.97853        0.634376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22585857     iterations=    10 aa      2.65042       -0.879426E-01    -1.59327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31625884     iterations=     7 aa     -1.53764       -0.906960       -0.286952    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96228936     iterations=    11 aa     0.933918E-01    0.992460         1.22698    
guidesymopt> BEST orientation guidesym value     -20.96228936     for aa     -2.385712172        0.7781020792        -1.136197822     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4486493     RMS=    0.4540360427E-02
guidesymcheck> mean and sd:         0.3929245304        0.2919956115 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3920763082        0.2950902140 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48966 E=    -120.055766152234     steps=  125 RMS= 0.62867E-02 Markov E=    -120.448649325473     t=     2960.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48967 E=    -120.626222649822     steps=   71 RMS= 0.79428E-02 Markov E=    -120.448649325473     t=     2960.6
guidesymopt> initial guidesym value for identity orientation=    -20.24479265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25417469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08718251     iterations=     8 aa    -0.326998        -1.23982        -1.48731    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38095986     iterations=    20 aa     0.886605        0.401022E-01     1.47444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08718251     iterations=    14 aa     -1.45513         1.37942        0.285379    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54001411     iterations=     8 aa    -0.757344       -0.610654       -0.389774    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54001411     iterations=    11 aa     -1.20789         2.19841         1.21788    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64229539     iterations=    10 aa     0.731674E-01     1.02085        -1.67289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54001411     iterations=    11 aa      1.07824         1.89645        0.186279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12745289     iterations=    11 aa    -0.401546       -0.987128       -0.571186    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64229539     iterations=    11 aa    -0.112257        0.967421        -1.33161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38095986     iterations=    17 aa     0.716484       -0.380900        0.471896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26518645     iterations=    10 aa     0.107270         1.52166        -2.34754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38095986     iterations=     9 aa     0.710332       -0.390434        0.445551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46559219     iterations=    13 aa      1.24029         1.02007        -2.66472    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03716380     iterations=    10 aa     -2.32845       -0.246142       -0.749901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26518645     iterations=     8 aa    -0.716976        0.978532        -1.17612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07115381     iterations=    14 aa      1.12284        0.556320        0.677349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00231123     iterations=     7 aa     -2.67259        0.540337        0.592670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64229539     iterations=    15 aa    -0.917619        0.193297        0.984675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46559219     iterations=     9 aa      1.06805        -1.76223       -0.155618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00649813     iterations=     8 aa    -0.453888        -1.27935         1.98520    
guidesymopt> BEST orientation guidesym value     -21.03716380     for aa     -2.328451562       -0.2461418261       -0.7499013963     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6262226     RMS=    0.7942758201E-02
guidesymcheck> mean and sd:         0.3707619929        0.2846711217 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3865561942        0.3187204513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5086824509        2.2565551412       -3.6938695448
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48968 E=    -120.624412480555     steps=   58 RMS= 0.73802E-02 Markov E=    -120.626222649822     t=     2960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48969 E=    -120.623772508447     steps=   71 RMS= 0.73472E-02 Markov E=    -120.624412480555     t=     2960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48970 E=    -120.623936825170     steps=   52 RMS= 0.72207E-02 Markov E=    -120.623772508447     t=     2960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48971 E=    -120.624665410962     steps=   64 RMS= 0.64795E-02 Markov E=    -120.623936825170     t=     2960.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48972 E=    -120.263738674150     steps=   70 RMS= 0.61877E-02 Markov E=    -120.624665410962     t=     2960.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48973 E=    -120.004938930720     steps=   78 RMS= 0.65139E-02 Markov E=    -120.624665410962     t=     2960.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48974 E=    -120.374192668494     steps=  116 RMS= 0.62457E-02 Markov E=    -120.624665410962     t=     2960.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48975 E=    -120.647034476618     steps=   87 RMS= 0.70734E-02 Markov E=    -120.624665410962     t=     2961.0
guidesymopt> initial guidesym value for identity orientation=    -20.11165815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78654272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29780011     iterations=     9 aa     0.985330       -0.229937E-01    -1.52211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78654272     iterations=    12 aa     0.282025         1.03115        -2.02027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80037636     iterations=    13 aa     -2.35701         1.57275         1.50298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30893594     iterations=     6 aa     -2.23532       -0.893722        -1.10746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59466120     iterations=    15 aa      1.18869        0.513813         2.10282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78654272     iterations=    16 aa    -0.587622        -2.45070        -1.03534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29155865     iterations=     8 aa     -2.58971       -0.909334E-01    0.132813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26777550     iterations=     9 aa     0.843169         1.23928       -0.862008    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29780011     iterations=    24 aa      1.01428       -0.173625        -1.78813    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29780011     iterations=     8 aa     -2.14909         1.75006        -1.30715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78654272     iterations=    21 aa    -0.998478       -0.238694         1.81083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08492631     iterations=     7 aa    -0.452305        -1.98301        0.838060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15565755     iterations=    10 aa     0.428966        -2.04990        -2.07129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03579668     iterations=    12 aa     0.920263       -0.714587        -1.33379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54347030     iterations=    19 aa     -1.42551         1.44577       -0.271421    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29780011     iterations=    12 aa     -1.60241        -1.58956       -0.166842E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80037636     iterations=    12 aa     -1.30460         2.14603         1.24700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35659861     iterations=     8 aa     0.159673       -0.153746       -0.648394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78654272     iterations=     9 aa    -0.677387        0.560881        0.968787E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78654272     iterations=    11 aa     -1.42723        -2.30062        -1.25059    
guidesymopt> BEST orientation guidesym value     -21.29780011     for aa     -1.602410487        -1.589561770       -0.1668421690E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6470345     RMS=    0.7073388502E-02
guidesymcheck> mean and sd:         0.3545581223        0.2988670446 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3487204230        1.3487204230       -3.5191421776
guidesymcheck> mean and sd:         0.3672123034        0.3312825028 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.3620111364        1.4883293422       -3.6753197699
      54        1.5280051469        2.4327938592       -3.6423501299
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48976 E=     -120.6458233485 steps=   56 RMS= 0.57858E-02                               t=     2961.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48977 E=     -120.2419059412 steps=   85 RMS= 0.79448E-02                               t=     2961.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48978 E=    -119.911735262157     steps=   98 RMS= 0.65965E-02 Markov E=    -120.647034476618     t=     2961.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48979 E=    -120.722802525335     steps=   55 RMS= 0.71919E-02 Markov E=    -120.647034476618     t=     2961.2
guidesymopt> initial guidesym value for identity orientation=    -20.08441593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36928745    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22561553     iterations=    17 aa    -0.429077         1.01452         2.15742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88776267     iterations=    13 aa    -0.721435        0.508245        0.232727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17495032     iterations=    12 aa     -1.50343         1.66072        0.939350    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22561553     iterations=     8 aa    -0.272032         1.01053         1.91210    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22561553     iterations=     8 aa     -1.80039        -1.37759       -0.155586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88776267     iterations=    19 aa      2.41158        0.493777        0.936411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26382926     iterations=     7 aa     0.936171         1.30163       -0.254332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22667987     iterations=    14 aa     -1.21109       -0.648488E-01    0.583534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28452572     iterations=    13 aa     0.435724         3.01632       -0.311136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36613691     iterations=    13 aa     0.409351        0.890454       -0.513581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36928745     iterations=    10 aa    -0.268482       -0.817609E-01    -1.07978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62339272     iterations=    17 aa     -1.28937        -2.78540         1.67153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28022118     iterations=     8 aa     -2.53813        0.560765       -0.569179E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01622969     iterations=    11 aa      1.61195        -1.43090        -1.74769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26382926     iterations=    23 aa     -1.75365       -0.222726        -1.51251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14714373     iterations=     9 aa     -1.87523       -0.318739        0.100291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28022118     iterations=    11 aa     0.541972       -0.429330E-01    0.116454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68654857     iterations=    12 aa      2.29649        -1.32312        -1.40099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54724793     iterations=    13 aa     0.874404       -0.103472         1.32552    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17495032     iterations=    10 aa    -0.810641         1.97619        0.549792    
guidesymopt> BEST orientation guidesym value     -21.22561553     for aa     -1.800386180        -1.377589687       -0.1555859246     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7228025     RMS=    0.7191893985E-02
guidesymcheck> mean and sd:         0.3785486995        0.3231805548 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4537721174        1.4537721174       -3.5407458185
guidesymcheck> mean and sd:         0.3869716432        0.3355900218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4834024782        2.3400036480       -3.6307173076
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48980 E=    -120.646502846533     steps=   87 RMS= 0.66781E-02 Markov E=    -120.722802525335     t=     2961.2
guidesymopt> initial guidesym value for identity orientation=    -20.10404833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35885491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52429593     iterations=    15 aa     -2.11966       -0.258656        0.883913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38238175     iterations=     7 aa      1.57836         2.41946        0.779266E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79749208     iterations=     7 aa    -0.970216        -2.41042        -1.12335    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28107157     iterations=    20 aa     -2.35666         1.10903        -1.17751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73537149     iterations=    16 aa    -0.702623       -0.685543       -0.243967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79749208     iterations=    19 aa     0.927668        -2.11159       -0.415670    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28107157     iterations=    17 aa      1.60504        -2.18729         1.28033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31628977     iterations=    15 aa     -1.25889        0.984719         1.40657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31628977     iterations=    13 aa     -1.30728        -1.32813        -1.17694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23584181     iterations=     6 aa     0.392755       -0.353956        -1.20154    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73537149     iterations=     9 aa    -0.355231         2.29098        0.901940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23584181     iterations=    11 aa     -2.51804       -0.924245        0.308721    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25908254     iterations=    20 aa      1.78588       -0.776425       -0.167709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38238175     iterations=     7 aa     0.883509         2.77065        0.173589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67892166     iterations=     8 aa     -2.07133        -1.56870         1.48987    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28107157     iterations=    19 aa     -1.82139        -1.33005       -0.179397    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31891607     iterations=    11 aa     -1.96151        -1.25493       -0.957333    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73537149     iterations=     9 aa     0.472822E-01     2.25746        0.722177    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28107157     iterations=    14 aa     -2.39074        0.926443        -1.12818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94969459     iterations=     8 aa    -0.842428       -0.205940        0.174217    
guidesymopt> BEST orientation guidesym value     -21.28107157     for aa      1.605040553        -2.187287726         1.280332579     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6465028     RMS=    0.6678131528E-02
guidesymcheck> mean and sd:         0.3797467724        0.3445606147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.4256705222        1.4256705222       -3.4667422323
      37        1.4271841953        1.4271841953       -3.5213489312
guidesymcheck> suggest replacing atom       37 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48981 E=     -119.4806705629 steps=   51 RMS= 0.69483E-02                               t=     2961.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48982 E=     -119.7339686133 steps=   90 RMS= 0.66293E-02                               t=     2961.4
guidesymcheck> mean and sd:         0.3629659771        0.3069865604 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48983 E=    -120.475668265104     steps=   87 RMS= 0.69833E-02 Markov E=    -120.646502846533     t=     2961.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48984 E=    -119.546269914922     steps=   90 RMS= 0.66691E-02 Markov E=    -120.646502846533     t=     2961.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48985 E=    -120.054898704160     steps=   75 RMS= 0.70977E-02 Markov E=    -120.646502846533     t=     2961.5
guidesymopt> initial guidesym value for identity orientation=    -20.06538982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27345894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30176525     iterations=     7 aa    -0.301301        -2.43899       -0.919733    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84038904     iterations=     9 aa     -2.36905         1.06879        -1.18703    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30176525     iterations=     8 aa    -0.564245        0.673440       -0.193742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42945083     iterations=    10 aa     -1.71207         1.11115        0.308700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30176525     iterations=     9 aa    -0.962068        0.998755E-02     1.41238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10369066     iterations=     7 aa     0.176579        -1.72543        0.256010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80183161     iterations=     7 aa      1.11147       -0.964643        0.830963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30176525     iterations=    12 aa    -0.507550        0.721320       -0.351180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14294672     iterations=    16 aa    -0.780416E-01    0.477264E-02    -1.26212    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84038904     iterations=    18 aa     0.820080        -2.37685         1.07573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30176525     iterations=    16 aa     0.950260        -2.08952       -0.393510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32316018     iterations=     8 aa      2.41473        -1.03457        -1.30263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57531385     iterations=    17 aa     -2.28810        -1.33707         1.17725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04005315     iterations=    10 aa      1.43580        -2.48839       -0.267268    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84038904     iterations=    11 aa     0.248303        0.900865        0.904700    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84038904     iterations=    10 aa    -0.444867         1.03101         2.13382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98292593     iterations=     9 aa     -1.42626        -2.07887        0.675241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81597609     iterations=     8 aa     -1.90522       -0.267209E-01   -0.392848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10369066     iterations=     7 aa      2.12358       -0.601168         1.84619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79063528     iterations=    10 aa    -0.426728        -2.33169        -2.06836    
guidesymopt> BEST orientation guidesym value     -20.84038904     for aa     -2.369049003         1.068785658        -1.187028343     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0548987     RMS=    0.7097716751E-02
guidesymcheck> mean and sd:         0.4010972430        0.3171046482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5386407079        1.5386407079       -2.6037668805
guidesymcheck> mean and sd:         0.4301991711        0.3942534279 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      54        1.6238072138        2.4394494724       -3.4030219078
      30        1.7283029520        3.2669436599       -2.6037668805
      22        1.8369309597        2.3838263784       -3.3827706495
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48986 E=     -119.3862630177 steps=   97 RMS= 0.78834E-02                               t=     2961.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      48987 E=     -118.9432339543 steps=  115 RMS= 0.49754E-02                               t=     2961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48988 E=    -119.045508328783     steps=  113 RMS= 0.79770E-02 Markov E=    -120.054898704160     t=     2961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48989 E=    -119.245221344956     steps=  191 RMS= 0.72703E-02 Markov E=    -120.054898704160     t=     2961.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48990 E=    -119.341303813459     steps=   81 RMS= 0.65995E-02 Markov E=    -120.054898704160     t=     2961.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48991 E=    -119.829625924491     steps=  108 RMS= 0.69844E-02 Markov E=    -120.054898704160     t=     2962.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48992 E=    -120.083251454338     steps=   62 RMS= 0.49974E-02 Markov E=    -120.054898704160     t=     2962.0
guidesymopt> initial guidesym value for identity orientation=    -20.04108438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32409410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99816094     iterations=    26 aa      2.12280       -0.305912E-01    0.231766    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32409410     iterations=    11 aa    -0.988039       -0.226107        -1.20217    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73850590     iterations=    11 aa      1.02764       -0.144975        -1.74954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80293026     iterations=    14 aa     0.347451        0.265095        -1.59719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32409410     iterations=    14 aa     -1.13581        0.373104        -2.17022    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73850590     iterations=    17 aa     -2.29692         1.34760        -1.24812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92097423     iterations=     7 aa     -1.58123       -0.815659       -0.972215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00927347     iterations=    18 aa      2.07435       -0.345781       -0.630197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85329218     iterations=    15 aa      1.75678        0.201797       -0.646936    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73850590     iterations=    13 aa     -2.29825         1.34313        -1.24710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92097423     iterations=    13 aa     -1.61941       -0.763918        -1.02286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77445071     iterations=     7 aa    -0.861348       -0.219696        0.456710E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23959858     iterations=    23 aa     -2.22652       -0.478200         1.15412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18700597     iterations=    16 aa      1.25819        0.155151         1.26436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84283171     iterations=    15 aa    -0.207295         1.76228       -0.251334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29873741     iterations=    18 aa      2.24326       -0.611417        0.514743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86728505     iterations=     9 aa    -0.340128       -0.640786        -1.45826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75828020     iterations=     7 aa      1.96574       -0.219284         1.22966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25754991     iterations=    18 aa    -0.373021        -1.12512        -2.68388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32409410     iterations=    11 aa      2.41286       -0.345745        -1.06524    
guidesymopt> BEST orientation guidesym value     -20.73850590     for aa      1.027641824       -0.1449745538        -1.749540633     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0832515     RMS=    0.4997365481E-02
guidesymcheck> mean and sd:         0.4261622433        0.3394658328 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5161564126        1.5161564126       -3.4407987494
guidesymcheck> mean and sd:         0.4222757291        0.3222438227 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5828631698        1.7051882673       -3.1862571219
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48993 E=    -119.873399325710     steps=   91 RMS= 0.46700E-02 Markov E=    -120.083251454338     t=     2962.1
guidesymopt> initial guidesym value for identity orientation=    -20.20071720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60558403    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15814894     iterations=    17 aa     0.503146        -1.47769       -0.772852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42427350     iterations=    11 aa      2.23694       -0.960281E-01    0.923107    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60558403     iterations=     7 aa    -0.492979E-01   -0.975451         1.23754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99099332     iterations=    11 aa      1.62560       -0.568971        -1.40722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27176772     iterations=    14 aa      2.14348       -0.727200       -0.758575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12698893     iterations=    25 aa     0.468144         1.37730       -0.371993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50970835     iterations=     8 aa     0.783389       -0.406919        0.612527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10372622     iterations=     9 aa    -0.908548E-01    -2.07699         2.11847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17297566     iterations=    11 aa    -0.897358        0.695770        0.804723    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.51831091     iterations=    12 aa     0.524613E-01    0.946530         1.24761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34665928     iterations=     9 aa      2.75788       -0.788972        0.569776E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37010288     iterations=    20 aa    -0.912116         2.32055       -0.775206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42427350     iterations=    17 aa      1.42256        -1.53314        0.144973E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50970835     iterations=     9 aa     -2.44146       -0.720769         1.04783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27803415     iterations=     9 aa     -1.05994       -0.683653         1.78466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42427350     iterations=     9 aa    -0.425565E-01     1.13231        -1.25773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27803415     iterations=    11 aa     0.712643        -2.10408       -0.961717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42427350     iterations=    14 aa    -0.431317        0.975801       -0.579025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34665928     iterations=    22 aa     -1.36046         3.04246        0.307214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50970835     iterations=    11 aa    -0.152903       -0.983147        -1.70644    
guidesymopt> BEST orientation guidesym value     -21.51831091     for aa     0.5246129916E-01    0.9465299891         1.247610508     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8733993     RMS=    0.4670023629E-02
guidesymcheck> mean and sd:         0.3474017877        0.3785027276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3019053927        2.3019053927       -3.5030525851
guidesymcheck> mean and sd:         0.3269727345        0.2859769668 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48994 E=    -119.778454303139     steps=   67 RMS= 0.70630E-02 Markov E=    -119.873399325710     t=     2962.2
guidesymopt> initial guidesym value for identity orientation=    -19.78160453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81133953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07232878     iterations=    14 aa    -0.540167         1.25703         1.83398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11026184     iterations=    14 aa    -0.784509       -0.531032       -0.166522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82185832     iterations=     7 aa     -1.18407         1.43957        -1.57855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10663592     iterations=    12 aa     -2.05521         1.88137        0.999316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80432696     iterations=    13 aa     0.640236         2.92205       -0.103323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69985722     iterations=    10 aa    -0.632783         1.96106         1.03804    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81133953     iterations=    38 aa     -1.10058        -2.03558        0.283242    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81133953     iterations=    19 aa     -1.74742        -1.49437       -0.944308E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81133953     iterations=    14 aa     0.546540        0.644151        0.128030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79908752     iterations=     8 aa     0.512189         1.55636        -1.14197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14606966     iterations=     9 aa     0.806426        0.595289         2.06032    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81133953     iterations=    18 aa     -2.11819         1.87999        -1.27048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10663592     iterations=    11 aa      2.63337        0.214540       -0.831914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80432696     iterations=    13 aa      1.22926         2.74399       -0.147314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75420293     iterations=    10 aa      1.66705       -0.860310       -0.206812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82185832     iterations=     9 aa     -1.53520       -0.456910        0.177857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32997582     iterations=     8 aa     -1.14443        0.212863         1.14728    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81133953     iterations=    17 aa      2.03945        -2.00734         1.28502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65473228     iterations=     8 aa      1.62697        0.701395        0.639244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81756006     iterations=     7 aa     0.535434       -0.465231E-01    -2.53665    
guidesymopt> BEST orientation guidesym value     -20.81133953     for aa      1.319900053        -2.325920012         1.153197816     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7784543     RMS=    0.7063006382E-02
guidesymcheck> mean and sd:         0.4029894135        0.3549232921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3869933686        0.3226769708 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48995 E=    -119.555075429340     steps=   85 RMS= 0.65359E-02 Markov E=    -119.778454303139     t=     2962.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48996 E=    -119.124997805643     steps=   93 RMS= 0.77667E-02 Markov E=    -119.778454303139     t=     2962.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48997 E=    -119.636804794782     steps=  149 RMS= 0.70581E-02 Markov E=    -119.778454303139     t=     2962.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48998 E=    -119.959088934648     steps=  156 RMS= 0.71138E-02 Markov E=    -119.778454303139     t=     2962.5
guidesymopt> initial guidesym value for identity orientation=    -19.78120285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35004406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93598113     iterations=    15 aa    -0.372390         1.43581        -1.58115    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65353187     iterations=     9 aa      1.17222         2.11094        0.214818E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05956808     iterations=    17 aa    -0.781705         1.30940        -2.07189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11530447     iterations=    10 aa    -0.198317        0.140233        0.308066E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47860290     iterations=    11 aa    -0.613371         2.31950        -1.00395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93598113     iterations=     5 aa     -1.05244        0.784065       -0.454855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07352340     iterations=    17 aa     -1.96254       -0.802561         2.50951    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05691680     iterations=    15 aa    -0.534453         1.16468        0.547182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11424955     iterations=     7 aa     0.352307        0.185026       -0.424980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47860290     iterations=    15 aa    -0.400362        -1.32469        -2.67963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47860290     iterations=     9 aa     -2.01945        -1.27942        0.986438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11424955     iterations=     8 aa     0.409308         3.37309       -0.463917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07352340     iterations=     9 aa    -0.447624        -1.75460       -0.788367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16979918     iterations=     9 aa     -2.28799        0.545251        0.655179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11530447     iterations=    12 aa     0.383584        -2.94004       -0.265563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48084974     iterations=    10 aa      1.48784        -1.45997        0.217386E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93570400     iterations=     6 aa     0.908060         1.65884       -0.563567    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65353187     iterations=     8 aa     0.140484       -0.776706         1.35103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87190815     iterations=    10 aa    -0.762789        0.437821        -1.70195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48084974     iterations=     8 aa      1.52251         2.53195         1.67077    
guidesymopt> BEST orientation guidesym value     -20.65353187     for aa      1.172221452         2.110938289        0.2148176119E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9590889     RMS=    0.7113790355E-02
guidesymcheck> mean and sd:         0.4564695764        0.3577738255 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9212241283        1.9212241283       -3.5086737882
guidesymcheck> mean and sd:         0.4320585981        0.3015249807 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      48999 E=    -119.218404661944     steps=  104 RMS= 0.69215E-02 Markov E=    -119.959088934648     t=     2962.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49000 E=    -119.889480462320     steps=  130 RMS= 0.76344E-02 Markov E=    -119.959088934648     t=     2962.6
guidesymopt> initial guidesym value for identity orientation=    -19.81048323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24101768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04126284     iterations=     8 aa     0.813964       -0.719180         1.61920    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08248201     iterations=    10 aa     -2.66408         1.55489       -0.530869    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52704481     iterations=    15 aa      1.00588        0.151717        -1.36989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07692783     iterations=     9 aa    -0.702337         1.75297        0.678982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43635277     iterations=    14 aa      2.23028        0.245792       -0.638539    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52704481     iterations=    10 aa     -2.43923        0.481355        -1.10705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43635277     iterations=    29 aa      2.01896        0.843052       -0.322939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99627241     iterations=    12 aa     -2.10825         1.40124         1.63559    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63591793     iterations=    21 aa    -0.204160         1.14453        -1.10345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03616837     iterations=     8 aa     -1.85605       -0.646520       -0.151818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08568360     iterations=     8 aa     -2.75897        -1.07928       -0.234939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89256861     iterations=     8 aa      1.11175        -2.05352        -1.69035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92685035     iterations=    19 aa    -0.710570        -1.37566       -0.937235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30681629     iterations=    16 aa    -0.807644        -1.09590        -2.58305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33497366     iterations=    17 aa     0.948664        -1.34610        -1.62008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04057877     iterations=    11 aa     -1.62073        -1.12232        0.367408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32244395     iterations=    13 aa    -0.939252       -0.125648        -1.74596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86388973     iterations=     9 aa      1.44485         1.51336        -1.67158    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63591793     iterations=     6 aa      2.21483        0.788103         1.29055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91376397     iterations=    12 aa     0.230976        -1.59966        0.381345    
guidesymopt> BEST orientation guidesym value     -20.63591793     for aa    -0.2041597673         1.144526616        -1.103453293     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8894805     RMS=    0.7634359819E-02
guidesymcheck> mean and sd:         0.4438038545        0.3024754282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4206175310        1.4206175310       -3.6343137327
guidesymcheck> mean and sd:         0.4558289627        0.3237952043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49001 E=    -119.300202189091     steps=  129 RMS= 0.75429E-02 Markov E=    -119.889480462320     t=     2962.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49002 E=    -120.016627165636     steps=   79 RMS= 0.66628E-02 Markov E=    -119.889480462320     t=     2962.8
guidesymopt> initial guidesym value for identity orientation=    -19.57664315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14642233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14642233     iterations=    11 aa    -0.939427         1.94904       -0.248885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32122679     iterations=    10 aa      2.28453        0.213619         1.03011    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32122679     iterations=    11 aa     0.835764E-01     1.15677        -1.50137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01953844     iterations=     8 aa     0.834994         1.48666         1.54788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78820660     iterations=    14 aa     0.267081        0.735040        0.861502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02691450     iterations=    10 aa     0.366048        0.923636        0.630455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14642233     iterations=     6 aa     -1.15051         1.82272       -0.117371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02691450     iterations=    11 aa    -0.394752         1.10153         1.92946    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.32122679     iterations=    10 aa     -1.79353        -1.97401        -1.52274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69639121     iterations=    14 aa      1.36392        -1.21075         1.46602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01095277     iterations=     9 aa    -0.272775        -1.28075         1.21955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84492480     iterations=    10 aa     0.277918       -0.123070        -2.43435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71248146     iterations=     7 aa     -1.64391        -1.25795         2.18430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69317773     iterations=    11 aa    -0.826869E-01   -0.528347        -2.16307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01953844     iterations=    17 aa     -1.61716       -0.382477        0.240587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01953844     iterations=    14 aa     -1.50163        0.875471       -0.903244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83212226     iterations=    16 aa      1.05109         1.00904        -1.63397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84307354     iterations=    14 aa    -0.624493        -1.90558         1.34704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14642233     iterations=    19 aa     -2.16197        0.606397        0.715797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14642233     iterations=    21 aa    -0.448075E-01    -1.06828        -1.28771    
guidesymopt> BEST orientation guidesym value     -20.32122679     for aa     -1.793533047        -1.974011809        -1.522744026     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0166272     RMS=    0.6662844737E-02
guidesymcheck> mean and sd:         0.4666932400        0.3290965145 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4631749410        0.3388542798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6715331058        1.9251118997       -3.8086457070
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49003 E=    -119.919117022961     steps=   62 RMS= 0.70560E-02 Markov E=    -120.016627165636     t=     2962.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49004 E=    -120.449138753853     steps=  121 RMS= 0.52115E-02 Markov E=    -120.016627165636     t=     2962.9
guidesymopt> initial guidesym value for identity orientation=    -20.39634631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55502296    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55502296     iterations=    12 aa     0.128194       -0.943518E-01    -2.61750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08992989     iterations=     8 aa    -0.936052        -1.82976        -2.12402    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82451658     iterations=     9 aa     -1.10716       -0.254201         1.98800    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82451658     iterations=    15 aa     0.439873E-02     1.01601        -1.31014    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82451658     iterations=    11 aa    -0.864802        0.422618        0.755866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59199474     iterations=     7 aa      1.12030       -0.688626         2.75840    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82451658     iterations=    17 aa    -0.910679        0.348206        0.920197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66403085     iterations=    15 aa    -0.327426        -1.11077         1.00087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60063985     iterations=    18 aa     -1.49828        0.226766       -0.254055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59342384     iterations=    14 aa     -1.84902       -0.439391        -1.83689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08992989     iterations=    10 aa      1.15330         1.91757         2.32763    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82451658     iterations=    11 aa      2.40259        0.824370         1.19616    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82451658     iterations=    15 aa    -0.577394        0.739017       -0.814798E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82451658     iterations=    12 aa     -2.37243        -1.64503        -1.45458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65915552     iterations=     9 aa     -2.32569       -0.342492       -0.706300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55502296     iterations=    12 aa     0.449719E-01    0.114321         1.03832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36731160     iterations=    10 aa     0.312373        0.519057E-01     1.36062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60063985     iterations=    10 aa      1.04899        -1.53305        -1.45072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21194946     iterations=    19 aa     -1.92901        -1.10584         1.69600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65915552     iterations=    11 aa      2.23210        -1.82367         1.37895    
guidesymopt> BEST orientation guidesym value     -20.82451658     for aa    -0.8648024739        0.4226180269        0.7558658448     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4491388     RMS=    0.5211484529E-02
guidesymcheck> mean and sd:         0.4655696311        0.3505366687 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.5940798644        1.5940798644       -3.7818319389
      45        1.6226663403        1.6226663403       -3.4898784730
guidesymcheck> suggest replacing atom       45 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49005 E=     -119.8882982257 steps=  110 RMS= 0.60406E-02                               t=     2963.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49006 E=     -120.4486286872 steps=   55 RMS= 0.61098E-02                               t=     2963.1
guidesymcheck> mean and sd:         0.4652600692        0.3548351661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9187424955        2.1109361950       -3.4988638828
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49007 E=    -119.979680303136     steps=  116 RMS= 0.73913E-02 Markov E=    -120.449138753853     t=     2963.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49008 E=    -119.851455499875     steps=  211 RMS= 0.52434E-02 Markov E=    -120.449138753853     t=     2963.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49009 E=    -120.869401503415     steps=   98 RMS= 0.56589E-02 Markov E=    -120.449138753853     t=     2963.3
guidesymopt> initial guidesym value for identity orientation=    -20.33329582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82026934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70441986     iterations=    20 aa     0.640827        -2.98907        0.183191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61494823     iterations=    14 aa    -0.194908       -0.873059        0.564426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48500417     iterations=     9 aa      2.19780        0.129088        -1.86378    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74560629     iterations=    17 aa     0.818769       -0.614855        0.408362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17101974     iterations=     8 aa    -0.965821       -0.242458        0.132694E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74560629     iterations=    20 aa     0.840740         2.24234        -1.16406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20742476     iterations=     7 aa      2.12074         1.09937        -1.03206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48500417     iterations=    13 aa     0.524789        -1.38024        0.823115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02966927     iterations=    15 aa     0.861340        -1.90237        -2.18872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61494823     iterations=    14 aa      2.49673        0.680871E-01    -1.00516    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82026934     iterations=     7 aa      2.05864       -0.834808        0.558181    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82026934     iterations=     9 aa    -0.354771        0.926400       -0.599623    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82026934     iterations=    10 aa    -0.572900        0.790508       -0.119671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35834820     iterations=     9 aa     -1.61881        -2.09292         1.11966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78344079     iterations=    11 aa    -0.318593E-01     2.46398       -0.700461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40429829     iterations=    17 aa      1.23279        -2.13268       -0.480829E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61634785     iterations=    15 aa     -1.05223        -1.36032         1.47940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20742476     iterations=    18 aa      1.45487         1.71285       -0.642337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39142546     iterations=    13 aa    -0.987735        0.584690        -2.07548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74560629     iterations=     8 aa      1.19378        0.818492         2.58637    
guidesymopt> BEST orientation guidesym value     -20.82026934     for aa    -0.5728997635        0.7905075780       -0.1196713297     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8694015     RMS=    0.5658897264E-02
guidesymcheck> mean and sd:         0.4721542841        0.3352942079 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4766454787        0.3484986774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5435941810        1.8880336370       -3.4900898532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49010 E=    -119.458714487613     steps=  105 RMS= 0.68817E-02 Markov E=    -120.869401503415     t=     2963.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49011 E=    -120.090614545172     steps=   73 RMS= 0.79865E-02 Markov E=    -120.869401503415     t=     2963.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49012 E=    -120.456558304871     steps=  115 RMS= 0.66025E-02 Markov E=    -120.869401503415     t=     2963.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49013 E=    -120.039931416430     steps=   84 RMS= 0.76747E-02 Markov E=    -120.869401503415     t=     2963.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49014 E=    -118.881906652255     steps=  125 RMS= 0.79219E-02 Markov E=    -120.869401503415     t=     2963.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49015 E=    -119.308042439586     steps=  164 RMS= 0.71067E-02 Markov E=    -120.869401503415     t=     2963.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49016 E=    -120.818513709715     steps=   78 RMS= 0.79571E-02 Markov E=    -120.869401503415     t=     2963.8
guidesymopt> initial guidesym value for identity orientation=    -20.32550538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87014286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13611383     iterations=    12 aa     -1.94573         1.85488       -0.587036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80792195     iterations=     8 aa     0.928976       -0.507783        0.640595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02446844     iterations=     8 aa     0.983394        -1.20412       -0.452674    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80792195     iterations=    12 aa    -0.713213        -1.14468        -2.25700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71475712     iterations=    13 aa    -0.464191         1.86191        -1.97062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55565991     iterations=     8 aa    -0.302955         3.17777       -0.165572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92268264     iterations=     7 aa      2.64466        0.781117        0.256100    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87014286     iterations=     8 aa     -1.44290        -2.12374        -1.31001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56451349     iterations=    11 aa      1.03229       -0.855195        -2.53672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76513499     iterations=     7 aa     0.858805       -0.794068         2.45306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23980851     iterations=     8 aa     0.117804         2.15008        0.675089E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69741676     iterations=    12 aa     -2.42533       -0.204924E-01    0.838981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54713495     iterations=    13 aa      1.71999        -2.08724        -1.71056    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87014286     iterations=    14 aa     0.199521E-02     1.05358        -1.27369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71475712     iterations=    18 aa     -1.47843        0.333388       -0.315136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12633782     iterations=    11 aa    -0.877137       -0.604895        0.737509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56451349     iterations=    16 aa    -0.538640         1.14062         2.31881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55565991     iterations=     9 aa     -2.59102        -1.56004       -0.715997E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71475712     iterations=     8 aa    -0.354055         1.93463        -2.05104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80792195     iterations=     8 aa     0.839358         2.22960        -1.19929    
guidesymopt> BEST orientation guidesym value     -20.87014286     for aa      2.039565832       -0.8684106410        0.5365205649     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8185137     RMS=    0.7957096110E-02
guidesymcheck> mean and sd:         0.4426722612        0.3252582537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5654007826        1.5654007826       -3.4814980344
guidesymcheck> mean and sd:         0.4588328249        0.3363640380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49017 E=    -120.693257489151     steps=  110 RMS= 0.54445E-02 Markov E=    -120.818513709715     t=     2963.9
guidesymopt> initial guidesym value for identity orientation=    -20.31600455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93481655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46557604     iterations=    14 aa      1.97654       -0.505780         1.11448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42993992     iterations=    32 aa      1.42627         1.10297        -1.18598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82745279     iterations=     8 aa     -2.23555        0.831341        0.434631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60880546     iterations=    11 aa     -1.49735        0.215550       -0.183330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42993992     iterations=    24 aa    -0.564696         1.60502        0.683488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44272442     iterations=     8 aa    -0.747493        0.652244        -2.60297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54493579     iterations=    10 aa      1.08329       -0.545547E-01    -1.68530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54493579     iterations=    13 aa     -2.12008       -0.771866       -0.575831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04998504     iterations=    13 aa    -0.595107        0.478161        -1.27218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45156388     iterations=     9 aa    -0.687665        0.286861        0.375956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60880546     iterations=    11 aa      1.37063         1.07277         1.04607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44384332     iterations=     9 aa      2.18735        -1.19794         1.90029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42993992     iterations=    13 aa     0.192670        -1.48588        0.392911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54493579     iterations=     8 aa     0.965934        0.267937        -1.10458    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93481655     iterations=    11 aa    -0.338752        -2.30595       -0.905056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42993992     iterations=    12 aa      2.28418       -0.217390        -2.10721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46557604     iterations=     8 aa     0.350216E-01    -1.92275       -0.635309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82745279     iterations=    17 aa     0.814448         1.06782         3.14407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42993992     iterations=    31 aa      1.85688        0.637925        -1.62766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46557604     iterations=    13 aa     0.850256         1.25251        -1.81450    
guidesymopt> BEST orientation guidesym value     -20.93481655     for aa    -0.3387523277        -2.305950544       -0.9050560572     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6932575     RMS=    0.5444518585E-02
guidesymcheck> mean and sd:         0.4686262137        0.3601743470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7723704924        1.7723704924       -3.4499836850
guidesymcheck> mean and sd:         0.4691571000        0.3427103494 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49018 E=    -121.029810473434     steps=   74 RMS= 0.54121E-02 Markov E=    -120.693257489151     t=     2964.0
guidesymopt> initial guidesym value for identity orientation=    -20.34408982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99442476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38129588     iterations=     7 aa      1.00285       -0.215871        0.109328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03981632     iterations=     6 aa      1.08223        -2.98602       -0.510433    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99442476     iterations=    13 aa    -0.187597        0.973578       -0.960703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40950920     iterations=     7 aa    -0.929061         1.24258         1.82045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66421527     iterations=    14 aa      1.45785        0.918569        0.857768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81394938     iterations=    14 aa      2.09831        -2.29350        -1.33625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41810758     iterations=    12 aa    -0.428021        -1.81471       -0.617845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63733854     iterations=    12 aa     -1.88168        -1.18039       -0.142403    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99442476     iterations=    15 aa     -1.04018        0.909370E-01     1.41595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22099944     iterations=    11 aa     0.634647E-01    -2.94330        -1.59283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03981632     iterations=     9 aa      2.84865        0.114239       -0.242331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40950920     iterations=    15 aa    -0.506640E-01     1.34170        0.833698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41810758     iterations=     7 aa     -1.53817        0.397601         1.82947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60125695     iterations=    16 aa     0.155711       -0.760218E-01    -2.61499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41810758     iterations=    11 aa      1.48253        0.812633        -2.08189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38129588     iterations=    18 aa     -1.67805        -1.69772         1.17412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60125695     iterations=     9 aa     0.155617       -0.699744E-01    -2.55195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75483163     iterations=     9 aa    -0.727538        -1.11900        -2.28107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41810758     iterations=    12 aa     -1.01117        0.959961         1.01656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53191590     iterations=    12 aa     0.901614        -1.37659         1.10286    
guidesymopt> BEST orientation guidesym value     -20.99442476     for aa      2.017594538       -0.9525059933        0.4654920358     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0298105     RMS=    0.5412133781E-02
guidesymcheck> mean and sd:         0.4474557398        0.3730168408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1683448064        2.1683448064       -3.4923216313
guidesymcheck> mean and sd:         0.4573831131        0.3830782918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1683448064        2.3296429996       -3.8327980003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49019 E=    -120.676574529343     steps=   74 RMS= 0.71098E-02 Markov E=    -121.029810473434     t=     2964.0
guidesymopt> initial guidesym value for identity orientation=    -20.41018304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06444797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47302559     iterations=    10 aa    -0.970126         1.42365         1.10967    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66799202     iterations=    10 aa    -0.125420         1.01958         1.85063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83428909     iterations=     7 aa      1.20458        0.385857         2.08139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30056796     iterations=    15 aa     -1.83725        0.137077        0.236512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61949115     iterations=    11 aa    -0.931379       -0.227591       -0.714204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67484969     iterations=     9 aa     0.371851        0.941955        0.720326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66799202     iterations=     8 aa     -1.25730        -1.91068        0.310019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67484969     iterations=    18 aa     0.562942        0.817776        0.305282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79603053     iterations=     7 aa      1.18560         1.65113        0.282615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67484969     iterations=    11 aa      1.06267        -1.06606        -2.79283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79603053     iterations=    23 aa     0.372252         2.09409        0.828780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51582206     iterations=    11 aa     -1.06728        -1.88887        -1.21522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66799202     iterations=    12 aa    -0.860093        -2.15782        0.517303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51582206     iterations=    10 aa      2.35464        0.875583         1.70625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47212842     iterations=     8 aa    -0.926428        -1.58635       -0.681928E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72217781     iterations=     8 aa     0.916348E-01    0.117926        0.320081E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83428909     iterations=    10 aa     -1.70180         1.28641        0.244063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51582206     iterations=    10 aa     -2.28946        -1.17343        -1.75440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79603053     iterations=     9 aa     -1.22725        0.601358E-01    -1.36862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83428909     iterations=    11 aa     -2.00641        0.832509        0.538649    
guidesymopt> BEST orientation guidesym value     -21.06444797     for aa      2.040660646       -0.8800421959        0.4740882026     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6765745     RMS=    0.7109845408E-02
guidesymcheck> mean and sd:         0.4481868862        0.3817560745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9075078801        1.9075078801       -3.6030781623
guidesymcheck> mean and sd:         0.4243154781        0.3354970877 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9075078801        2.1753686264       -3.7969993869
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49020 E=    -120.676548762969     steps=   57 RMS= 0.73546E-02 Markov E=    -120.676574529343     t=     2964.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49021 E=    -120.676711572902     steps=   56 RMS= 0.63873E-02 Markov E=    -120.676548762969     t=     2964.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49022 E=    -119.963241098302     steps=   60 RMS= 0.61721E-02 Markov E=    -120.676711572902     t=     2964.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49023 E=    -120.460171252751     steps=   65 RMS= 0.59608E-02 Markov E=    -120.676711572902     t=     2964.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49024 E=    -120.235348597339     steps=   98 RMS= 0.61398E-02 Markov E=    -120.676711572902     t=     2964.3
guidesymopt> initial guidesym value for identity orientation=    -20.52247017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06906847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63164096     iterations=    19 aa    -0.169741       -0.881282        -2.04361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31352635     iterations=    15 aa     -1.03423        -2.04035         1.75222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88829369     iterations=    10 aa     0.581887E-01     1.03780         1.66431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86893794     iterations=    12 aa     0.791874         2.18312        0.197211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78659001     iterations=     8 aa     0.425098        0.912483        -2.61994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88829369     iterations=     9 aa     0.413724        -2.48876         1.11544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85321749     iterations=    10 aa     -1.36939       -0.951043        -2.91211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85321749     iterations=     9 aa    -0.591667        -1.16035        -2.13799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66443096     iterations=     7 aa     0.627647E-01   -0.988674E-01    0.386484    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06906847     iterations=    10 aa     0.139623E-02     1.03194        -1.33370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62973893     iterations=    10 aa     -1.25165        -2.75537        0.754546E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48925144     iterations=    13 aa     0.273741        -1.92050       -0.404610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35196746     iterations=     7 aa     0.290605        0.702876         2.25773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67579928     iterations=     7 aa      1.42561         1.11635         1.20510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64005403     iterations=    14 aa     -1.62922         1.02643         1.77634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78659001     iterations=    17 aa     0.435929         3.26240         1.10246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88829369     iterations=    17 aa     -2.33273        0.230608       -0.749604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31647366     iterations=    10 aa      1.29559       -0.354905         2.39524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41521927     iterations=    10 aa     0.884014        0.471758         1.45773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39681289     iterations=    16 aa     -1.99092         2.02545         2.22403    
guidesymopt> BEST orientation guidesym value     -21.06906847     for aa      2.394694981        0.6756570704         1.151168067     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2353486     RMS=    0.6139809642E-02
guidesymcheck> mean and sd:         0.4536088741        0.3354200299 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4383717115        0.3074671531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4430392052        1.8287376678       -3.6843671005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49025 E=    -120.433784705433     steps=   73 RMS= 0.57441E-02 Markov E=    -120.235348597339     t=     2964.3
guidesymopt> initial guidesym value for identity orientation=    -20.20249530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65430781    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77715724     iterations=    25 aa     -2.31415       -0.956912         1.28826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65430781     iterations=    22 aa     0.255461        -2.32073        0.857437    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34227075     iterations=    10 aa    -0.168103E-01   -0.137046       -0.308009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23836698     iterations=    16 aa     0.194065        0.679718         2.27588    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77715724     iterations=    14 aa    -0.330271        -1.13387        -1.84130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54984328     iterations=     8 aa      1.92076        0.680060       -0.451945    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65430781     iterations=    16 aa      1.12899       -0.230059        -1.98043    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00700012     iterations=    11 aa     0.606894       -0.843914         2.16370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49852154     iterations=    14 aa    -0.965608         1.65953         1.04375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49852154     iterations=     9 aa      1.97505        0.598905        -1.44312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47427434     iterations=     9 aa     -1.53872       -0.683816E-01    0.999673E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65430781     iterations=    16 aa      1.14217       -0.342045        -2.13750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29073094     iterations=    11 aa     -2.39027        -1.19879       -0.202445    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11173748     iterations=     7 aa     0.245665        0.300252         2.57960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54984328     iterations=    10 aa      2.10976       -0.962903        -1.33107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49852154     iterations=    11 aa     -1.62547         1.31688         1.50120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65430781     iterations=    11 aa      1.14555       -0.654925        -2.52602    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00700012     iterations=    10 aa    -0.554200       -0.625253       -0.348104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47427434     iterations=    14 aa    -0.415703        -1.97294         2.04348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34227075     iterations=    19 aa    -0.157637E-01   -0.137118       -0.292853    
guidesymopt> BEST orientation guidesym value     -21.00700012     for aa     0.6068941634       -0.8439141832         2.163702972     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4337847     RMS=    0.5744135064E-02
guidesymcheck> mean and sd:         0.4207891336        0.4034157280 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8292376127        1.8292376127       -3.1061029397
guidesymcheck> mean and sd:         0.4424822084        0.4632188917 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.9967919589        2.8130253815       -3.5483020570
      39        2.1651038364        3.0132896576       -3.6378164672
guidesymcheck> suggest replacing atom       39 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49026 E=     -119.1703592622 steps=  126 RMS= 0.71792E-02                               t=     2964.5
guidesymcheck> suggest replacing atom       38 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49027 E=     -119.4159453616 steps=   65 RMS= 0.79717E-02                               t=     2964.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49028 E=    -120.486179892093     steps=  143 RMS= 0.70013E-02 Markov E=    -120.433784705433     t=     2964.6
guidesymopt> initial guidesym value for identity orientation=    -20.22320289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63437163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48284888     iterations=    12 aa      1.80089         1.51632       -0.349492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41850034     iterations=    12 aa    -0.907213         2.14557        -1.63385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62021617     iterations=     9 aa    -0.598832         1.48339        0.839283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54957831     iterations=    12 aa      1.57278         1.29017       -0.359198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48284888     iterations=    12 aa     0.218756       -0.868018         1.44003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62021617     iterations=    10 aa     0.975892E-01    -1.61011        0.324560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41850034     iterations=     6 aa     0.522636         1.39602         1.80121    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63437163     iterations=    12 aa      1.03680       -0.430165        0.739771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24296448     iterations=    15 aa     -1.15875        0.832648         1.15894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26285626     iterations=     8 aa      2.95359        0.213736        0.584103    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78090570     iterations=    12 aa     0.676470        0.576066       -0.216037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26285626     iterations=     7 aa     0.273517E-01    0.421072       -0.878663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63437163     iterations=    10 aa     -1.63632         1.24106        0.195641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50774861     iterations=    10 aa    -0.123356E-01    -1.17361         1.54321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55337048     iterations=    22 aa    -0.400327        -1.07133        -1.62077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67846331     iterations=    10 aa    -0.917240       -0.887349         2.67283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72462773     iterations=    17 aa      1.83605        -1.53214       -0.722634E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78764374     iterations=    16 aa     0.611810        0.801281        -2.46048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78090570     iterations=    11 aa     0.537952        0.706522        0.184673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14048297     iterations=     7 aa      1.38735        -1.99454        0.479190    
guidesymopt> BEST orientation guidesym value     -20.78764374     for aa     0.6118099985        0.8012812107        -2.460484249     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4861799     RMS=    0.7001255072E-02
guidesymcheck> mean and sd:         0.4803710948        0.3709449263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8063723688        1.8063723688       -3.5897487246
guidesymcheck> mean and sd:         0.4791144504        0.3666870987 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6945795186        3.0180096875       -3.6704618322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49029 E=    -120.774299211291     steps=   81 RMS= 0.60391E-02 Markov E=    -120.486179892093     t=     2964.7
guidesymopt> initial guidesym value for identity orientation=    -20.06553825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29322377    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50416548     iterations=     8 aa    -0.146640        -2.40691        0.970743    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50416548     iterations=    11 aa     -1.24475        -1.87228        0.444680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35156718     iterations=     8 aa      1.51998       -0.414944       -0.572673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04433082     iterations=     6 aa     0.551826        -1.00232        0.891459    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69870963     iterations=    25 aa      1.31045         2.33113        -1.15848    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69870963     iterations=    19 aa    -0.201319       -0.970851        -1.83143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25867551     iterations=    11 aa      2.20400        0.896452       -0.128523    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69870963     iterations=     6 aa     0.911384       -0.869929E-01     1.30318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33575271     iterations=     8 aa      1.23928        -1.00090         1.99615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30597210     iterations=    12 aa     -1.95820         1.74610       -0.259124E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69870963     iterations=    28 aa     0.983385        0.297598         2.01645    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69870963     iterations=    17 aa     -2.45658       -0.204288        0.852477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45020579     iterations=    14 aa     0.615496         1.07506         1.13921    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69870963     iterations=    23 aa    -0.916021         2.13731       -0.383113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55983023     iterations=    15 aa     -1.07361       -0.265506       -0.711159    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69870963     iterations=    25 aa     0.163365       -0.881389        -1.11623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29322377     iterations=    13 aa     -1.18827        -3.01307        0.138324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25016621     iterations=     9 aa    -0.774601        0.941231        -2.16983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33706405     iterations=    10 aa    -0.855893         2.04920        -1.62143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29322377     iterations=    11 aa     -2.94673        -1.07773        0.206808    
guidesymopt> BEST orientation guidesym value     -20.69870963     for aa     0.1633649194       -0.8813888081        -1.116226520     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.7742992     RMS=    0.6039065832E-02
guidesymcheck> mean and sd:         0.4766872097        0.4125629736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.6341443222        2.6341443222       -3.3712297187
guidesymcheck> mean and sd:         0.4654896136        0.3662941577 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5953841522        1.7027402901       -3.7191633376
      52        2.0634869266        2.1590495582       -3.8456864462
guidesymcheck> suggest replacing atom       52 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49030 E=     -118.9481484365 steps=   90 RMS= 0.78479E-02                               t=     2964.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49031 E=     -119.1640351569 steps=   57 RMS= 0.71549E-02                               t=     2964.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49032 E=    -119.419461492640     steps=  106 RMS= 0.61649E-02 Markov E=    -120.774299211291     t=     2964.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49033 E=    -120.022769733322     steps=  121 RMS= 0.57653E-02 Markov E=    -120.774299211291     t=     2964.9
guidesymopt> initial guidesym value for identity orientation=    -19.95009916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42213082    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37808941     iterations=    12 aa    -0.858286E-01    0.871733         1.13099    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77127958     iterations=    16 aa      1.68052        -1.31501        0.177235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41232670     iterations=    16 aa     0.240450         1.98788       -0.800912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38133228     iterations=    10 aa     0.503066        -1.98652        -2.07426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38133228     iterations=     9 aa     -1.29185         1.18682        -1.26646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23097365     iterations=    10 aa    -0.545122         1.41383        0.955090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41232670     iterations=    13 aa    -0.521458E-01    -1.27607       -0.912119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42213082     iterations=    10 aa     0.875903         2.71457       -0.513865    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77127958     iterations=     8 aa     0.320443        -2.19180       -0.705219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41232670     iterations=    10 aa     0.432328        -1.14953       -0.218374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42213082     iterations=    18 aa     0.477083       -0.541903E-01     1.57811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62275593     iterations=     7 aa     0.561079       -0.662994        0.568675E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80335134     iterations=    11 aa      1.94422        -1.19260        0.142208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42213082     iterations=    12 aa    -0.170242       -0.480716        -1.95520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38725205     iterations=    10 aa     -1.07112       -0.106103        -1.00980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42213082     iterations=    10 aa    -0.175879       -0.480679        -1.97552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11370553     iterations=    11 aa      2.86206        -1.14588        -1.18855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07850219     iterations=     9 aa      2.09527         1.33367       -0.588232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36221111     iterations=    13 aa      2.05815        0.699197       -0.734846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22839712     iterations=     9 aa      1.73558        0.698953       -0.249468E-01
guidesymopt> BEST orientation guidesym value     -20.80335134     for aa      1.944216910        -1.192599480        0.1422077698     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0227697     RMS=    0.5765349493E-02
guidesymcheck> mean and sd:         0.4330402352        0.2775635710 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417804643        0.2948071455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49034 E=    -118.711724458562     steps=   93 RMS= 0.78856E-02 Markov E=    -120.022769733322     t=     2965.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49035 E=    -119.710601271533     steps=  100 RMS= 0.57191E-02 Markov E=    -120.022769733322     t=     2965.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49036 E=    -119.064743039875     steps=  109 RMS= 0.74302E-02 Markov E=    -120.022769733322     t=     2965.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49037 E=    -119.588555838271     steps=  121 RMS= 0.70745E-02 Markov E=    -120.022769733322     t=     2965.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49038 E=    -118.826117006919     steps=  171 RMS= 0.67584E-02 Markov E=    -120.022769733322     t=     2965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49039 E=    -119.165584456920     steps=   92 RMS= 0.68288E-02 Markov E=    -120.022769733322     t=     2965.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49040 E=    -118.696232808428     steps=   75 RMS= 0.75542E-02 Markov E=    -120.022769733322     t=     2965.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49041 E=    -120.021648212469     steps=   72 RMS= 0.70356E-02 Markov E=    -120.022769733322     t=     2965.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49042 E=    -119.321333195455     steps=   90 RMS= 0.67324E-02 Markov E=    -120.021648212469     t=     2965.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49043 E=    -119.541675202773     steps=   91 RMS= 0.69052E-02 Markov E=    -120.021648212469     t=     2965.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49044 E=    -120.121316815001     steps=   99 RMS= 0.60495E-02 Markov E=    -120.021648212469     t=     2965.6
guidesymopt> initial guidesym value for identity orientation=    -20.22512683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49093527    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87719833     iterations=    15 aa     0.162045        -1.04174       -0.926491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45575759     iterations=     8 aa      2.55377         1.66157       -0.499852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13973841     iterations=    10 aa     0.540730        0.147544        0.271869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03821366     iterations=    13 aa    -0.962015       -0.567805         2.26600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30926338     iterations=    24 aa     -2.22975        0.771806         2.34471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26526888     iterations=    10 aa      2.36627       -0.688409         1.54153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87719833     iterations=    11 aa    -0.241611        -1.11729        -1.58403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83768040     iterations=    17 aa     -2.31623        0.978431        -1.17400    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03821366     iterations=    11 aa     0.720493         1.03399        -2.70141    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03821366     iterations=    12 aa    -0.362498        0.823349       -0.857506    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03821366     iterations=    10 aa     0.421326         1.04788        -2.31096    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03821366     iterations=     7 aa    -0.965251       -0.541876         2.22769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46982449     iterations=    16 aa      1.53601       -0.115951        0.280910E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71200520     iterations=    15 aa     0.870688         1.91456        0.353169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13973841     iterations=     8 aa     0.120076        0.731655         2.47717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31038033     iterations=     9 aa     -1.17945        -1.41923       -0.960195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87719833     iterations=    18 aa     -2.35162       -0.179210         1.08863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98597279     iterations=     9 aa     -2.36992        0.174100         1.69184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98346142     iterations=     7 aa      2.39299       -0.821297       -0.284626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83768040     iterations=     6 aa      1.07815       -0.498021        -2.16356    
guidesymopt> BEST orientation guidesym value     -21.03821366     for aa     0.7204928679         1.033994285        -2.701407435     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1213168     RMS=    0.6049527507E-02
guidesymcheck> mean and sd:         0.4217955812        0.3735649507 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.8700699647        1.8700699647       -3.4857524109
      35        1.8827199821        1.8827199821       -3.8310855908
guidesymcheck> suggest replacing atom       35 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49045 E=     -119.1625218639 steps=  127 RMS= 0.61445E-02                               t=     2965.7
guidesymcheck> suggest replacing atom       47 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49046 E=     -120.0135812993 steps=  101 RMS= 0.74587E-02                               t=     2965.8
guidesymcheck> mean and sd:         0.4259572833        0.3295372819 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49047 E=    -119.980109034420     steps=  106 RMS= 0.65714E-02 Markov E=    -120.121316815001     t=     2965.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49048 E=    -119.563393896959     steps=   86 RMS= 0.56277E-02 Markov E=    -120.121316815001     t=     2965.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49049 E=    -120.046244911354     steps=   69 RMS= 0.61726E-02 Markov E=    -120.121316815001     t=     2965.9
guidesymopt> initial guidesym value for identity orientation=    -20.17698992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44081286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18854201     iterations=    10 aa     0.203788        0.498114        -1.84702    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82563437     iterations=    18 aa     -2.25643         1.24719        -1.24568    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97462401     iterations=    16 aa    -0.133792E-01     1.01779        -1.43312    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97462401     iterations=    25 aa      2.22308       -0.527521        0.592333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54820611     iterations=     9 aa      1.44326         2.50374       -0.491342    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97462401     iterations=     9 aa     0.983575        -2.01539       -0.368841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96968753     iterations=     8 aa      1.10609       -0.177930         1.54173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44081286     iterations=    12 aa      1.95521         2.27612       -0.127337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96968753     iterations=     6 aa     0.649907       -0.763419        0.263373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79939285     iterations=    21 aa     -1.17718         2.15598         1.34020    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97462401     iterations=    13 aa      1.57332         2.56628         1.45997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18854201     iterations=    12 aa      2.83739        0.743182        0.661017    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97462401     iterations=     9 aa     0.102594        -2.34198       -0.793218    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97462401     iterations=     8 aa      2.38985        0.378547        0.971569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38310440     iterations=    12 aa    -0.224457        -1.76449        0.142586    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97462401     iterations=    16 aa     0.124687E-01     1.02444        -1.47910    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97462401     iterations=    10 aa      2.32799       -0.154718        0.761088    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96968753     iterations=    22 aa     -1.79132        -2.58633         1.57939    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96968753     iterations=    14 aa      1.23762        0.238083         2.15138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14778435     iterations=    12 aa     0.585415       -0.189319E-01    -1.83770    
guidesymopt> BEST orientation guidesym value     -20.97462401     for aa      2.223083066       -0.5275207761        0.5923327683     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.0462449     RMS=    0.6172561704E-02
guidesymcheck> mean and sd:         0.4430450133        0.3283748447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7549947911        1.7549947911       -3.4380271128
guidesymcheck> mean and sd:         0.4412661466        0.3298956012 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4867022426        3.2416970337       -3.4380271128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49050 E=    -119.273563265799     steps=   90 RMS= 0.58830E-02 Markov E=    -120.046244911354     t=     2966.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49051 E=    -119.442863509842     steps=  162 RMS= 0.71129E-02 Markov E=    -120.046244911354     t=     2966.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49052 E=    -119.855174637857     steps=   93 RMS= 0.60181E-02 Markov E=    -120.046244911354     t=     2966.1
guidesymopt> initial guidesym value for identity orientation=    -19.98393020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00450449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35553394     iterations=    10 aa    -0.285271        -1.37779         1.03685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35553394     iterations=     9 aa     0.724367         1.70363        0.590615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63718722     iterations=    10 aa      1.95780        0.821435       -0.386508    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00450449     iterations=     8 aa     0.576862       -0.787078       -0.831335E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05415397     iterations=    11 aa      1.43114         1.81827         1.23053    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00450449     iterations=    12 aa    -0.826033E-01    -1.06436        -1.37921    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00450449     iterations=    14 aa    -0.116055        -1.06942        -1.43430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29860969     iterations=     8 aa      1.28853        0.825031        0.704786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17641411     iterations=    16 aa      1.89494         1.39649       -0.457648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44505681     iterations=     7 aa     0.436728        0.161050E-01     2.36559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06984299     iterations=    10 aa     -1.79138        -1.35106        -1.37724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03999144     iterations=    13 aa     0.383311E-01    -1.07434        0.104362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87316109     iterations=     7 aa     0.722782        -2.19340       -0.532923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44505681     iterations=    16 aa      3.10661        -1.28577       -0.401674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87316109     iterations=     8 aa    -0.973608       -0.589957E-02     1.39739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87316109     iterations=    29 aa     -1.01051       -0.524173         2.24841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35553394     iterations=     6 aa     -1.44732        0.981848        -2.17282    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00450449     iterations=    11 aa      1.02263       -0.228306         1.23183    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00450449     iterations=    15 aa    -0.313041        -1.08534        -1.74239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87316109     iterations=    15 aa     0.102436        -2.38782       -0.801637    
guidesymopt> BEST orientation guidesym value     -21.00450449     for aa    -0.3130410065        -1.085342194        -1.742385540     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8551746     RMS=    0.6018107902E-02
guidesymcheck> mean and sd:         0.4699740878        0.3752719817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.9636491518        1.9636491518       -3.1190119522
guidesymcheck> mean and sd:         0.4316084120        0.2845495434 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49053 E=    -120.232688548955     steps=   81 RMS= 0.62675E-02 Markov E=    -119.855174637857     t=     2966.2
guidesymopt> initial guidesym value for identity orientation=    -20.08599036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97353569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30087254     iterations=     8 aa     -2.97418       -0.619442        0.445294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06669100     iterations=    12 aa      1.95150       -0.964253         1.08576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16233208     iterations=    12 aa     0.396416        -1.76980         1.06724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28467891     iterations=     8 aa    -0.641312        -1.18844        0.623307    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97353569     iterations=    14 aa      1.07702       -0.122084         1.42274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31697372     iterations=    14 aa     -1.60267       -0.332131        0.200092    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97353569     iterations=    12 aa     -2.35589       -0.695573E-01     1.00786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85387666     iterations=    13 aa     -1.47985        -1.59702        0.162139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57644282     iterations=     9 aa      2.19841        0.318489       -0.910292    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57644282     iterations=    10 aa     0.108363         2.16261        0.720861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30087254     iterations=    20 aa     -2.00677         2.03095        0.141048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83822759     iterations=     9 aa    -0.999533        -2.40533        -1.12053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16233208     iterations=     6 aa     0.924404         1.12579       -0.296556    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97353569     iterations=     6 aa      1.18719        0.662083         2.49923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83822759     iterations=    15 aa    -0.881565        0.207326        0.999784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83822759     iterations=     8 aa    -0.107659        -2.43555       -0.845079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06669100     iterations=    13 aa     0.547771         1.10954        -1.21847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57644282     iterations=     8 aa    -0.701524       -0.797054       -0.123342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34747199     iterations=    15 aa     0.896861         2.03470        -1.52952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83822759     iterations=    13 aa      2.43252        0.246568        0.860770    
guidesymopt> BEST orientation guidesym value     -20.97353569     for aa     0.1222510758E-01    -1.055365154        -1.215520707     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2326885     RMS=    0.6267478124E-02
guidesymcheck> mean and sd:         0.4649081161        0.3863294232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7528974554        1.7528974554       -3.0293311893
guidesymcheck> mean and sd:         0.4710830537        0.3885608847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7050670677        3.1998355145       -2.8689956192
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49054 E=    -119.961792939564     steps=  108 RMS= 0.60190E-02 Markov E=    -120.232688548955     t=     2966.3
guidesymopt> initial guidesym value for identity orientation=    -20.04361683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03288058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73728812     iterations=    11 aa    -0.829694       -0.501339       -0.387735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04244929     iterations=     9 aa     0.228627        -1.61118        0.548259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77336252     iterations=     9 aa      2.40914        0.592346         1.02639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77336252     iterations=    17 aa    -0.595344E-01    -2.38871       -0.839786    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03288058     iterations=    17 aa     -1.50552       -0.743008        -3.11026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77336252     iterations=     8 aa    -0.251222        0.906722       -0.960637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77336252     iterations=     9 aa      2.33435       -0.229721        0.718827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49167173     iterations=     8 aa     -1.36719         1.16831        -1.07012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73728812     iterations=    11 aa    -0.468628         2.37304         1.07112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78512862     iterations=    14 aa     -2.35887        0.157617       -0.875908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19154739     iterations=    11 aa     0.479184         1.26853       -0.923613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77336252     iterations=    14 aa      2.39342        0.110009        0.855555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77336252     iterations=    10 aa      1.85550        -1.26782        0.199088    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77336252     iterations=    20 aa     -1.82569        -2.09248        -1.34165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22169857     iterations=     7 aa     -2.78808       -0.541795       -0.448734    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03288058     iterations=    13 aa      2.27844         1.66459        -1.48378    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04244929     iterations=     7 aa      1.55233        -1.13203         1.70641    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03288058     iterations=    11 aa     0.840242       -0.517295        0.621634    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03288058     iterations=    22 aa     -2.29833        -1.34139         1.38480    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19154739     iterations=    21 aa    -0.875810        -1.73374       -0.891693    
guidesymopt> BEST orientation guidesym value     -21.03288058     for aa    -0.2649628056        -1.077820489        -1.679646373     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9617929     RMS=    0.6018961337E-02
guidesymcheck> mean and sd:         0.4408613838        0.3327805770 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5813512968        1.5813512968       -3.8064802464
guidesymcheck> mean and sd:         0.4378062008        0.3365031542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4869806268        2.5057986557       -2.8019177724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49055 E=    -119.454908517380     steps=  125 RMS= 0.37809E-02 Markov E=    -119.961792939564     t=     2966.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49056 E=    -119.443591484770     steps=  119 RMS= 0.66107E-02 Markov E=    -119.961792939564     t=     2966.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49057 E=    -119.098433994656     steps=  109 RMS= 0.61756E-02 Markov E=    -119.961792939564     t=     2966.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49058 E=    -119.852239052994     steps=  118 RMS= 0.63685E-02 Markov E=    -119.961792939564     t=     2966.6
guidesymopt> initial guidesym value for identity orientation=    -19.98795231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86430754    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13129069     iterations=    13 aa      1.54539        0.592260        -1.78893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74814225     iterations=    13 aa      1.30681         2.21098        -1.17425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78339262     iterations=    13 aa     -1.19388         1.72521       -0.692718E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74814225     iterations=    21 aa      1.10499        0.371999         2.23980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06579175     iterations=    12 aa      2.56821       -0.725502       -0.748474    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86430754     iterations=    27 aa    -0.902232        -2.39145        -1.09652    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15549503     iterations=    18 aa      1.14294        0.998581         1.11490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10445343     iterations=    12 aa     0.331685E-02     1.56749        0.230914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78339262     iterations=    10 aa    -0.640083        -1.13447        -2.08991    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86430754     iterations=    12 aa    -0.747472        0.482583        0.411335    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86430754     iterations=    11 aa     -1.01809       -0.605037         2.43364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15549503     iterations=     9 aa     -1.72257        0.899366E-02   -0.598821E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86430754     iterations=    31 aa     0.637935         1.00611        -2.45541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70122303     iterations=    11 aa     0.309836        0.904970         1.01487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74814225     iterations=    10 aa     0.358309         2.35657       -0.854077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04633093     iterations=    10 aa     -1.13993        -1.55427         1.66568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10066359     iterations=     9 aa    -0.484875E-01    0.142658        -1.42212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26891642     iterations=     7 aa     -1.83242         2.20974        0.203441    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86430754     iterations=    23 aa    -0.925443        -1.05142         2.95635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74814225     iterations=    16 aa    -0.532259        -1.00137        -2.12012    
guidesymopt> BEST orientation guidesym value     -20.86430754     for aa    -0.9254433750        -1.051418909         2.956348346     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8522391     RMS=    0.6368496044E-02
guidesymcheck> mean and sd:         0.4642369761        0.3342909962 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5779480717        1.5779480717       -3.2187807575
guidesymcheck> mean and sd:         0.4572782489        0.3287637160 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5342226160        3.1121706876       -3.2187807575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49059 E=    -119.378313290029     steps=  108 RMS= 0.73414E-02 Markov E=    -119.852239052994     t=     2966.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49060 E=    -119.265360873019     steps=   81 RMS= 0.75576E-02 Markov E=    -119.852239052994     t=     2966.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49061 E=    -118.929087691204     steps=   73 RMS= 0.59009E-02 Markov E=    -119.852239052994     t=     2966.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49062 E=    -119.866636110011     steps=   68 RMS= 0.57677E-02 Markov E=    -119.852239052994     t=     2966.8
guidesymopt> initial guidesym value for identity orientation=    -20.05947149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15546020    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83659946     iterations=    11 aa     -1.98065         1.79665        -1.27761    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86621467     iterations=    27 aa      1.11679       -0.154796         1.33792    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83659946     iterations=     9 aa     -1.96987        -1.06187       -0.147614    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04871252     iterations=    11 aa      2.30848         1.14781         1.16360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15546020     iterations=     7 aa     0.541656E-01    0.127376        -2.86143    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04871252     iterations=    24 aa     -1.22781        -2.34069        -1.23483    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04871252     iterations=    10 aa     -2.42681        -1.75755        -1.41936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39761415     iterations=    11 aa    -0.219309       -0.289635        -1.95162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07291668     iterations=    10 aa     0.713415         1.62285        0.313604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99021007     iterations=    12 aa    -0.807997       -0.524237       -0.311925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01508262     iterations=    12 aa     0.882262E-01     1.30232        0.820232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25451283     iterations=    17 aa     0.906110         1.03816        -1.69459    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04871252     iterations=    14 aa      2.15030       -0.751640        0.435670    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04871252     iterations=    11 aa     0.345347        -2.31958       -0.712815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18548933     iterations=     8 aa     -2.22104       -0.347142E-01    -1.78270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16985011     iterations=     6 aa     0.345939        -1.90177        -2.21281    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16985011     iterations=    10 aa      1.26812       -0.813394        -1.00495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25240287     iterations=    10 aa    -0.471275         1.50871        0.654492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99021007     iterations=    10 aa     -2.73315         1.45356         1.51870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39761415     iterations=    11 aa     0.283981       -0.173872         1.35794    
guidesymopt> BEST orientation guidesym value     -21.04871252     for aa      2.308483264         1.147806968         1.163595641     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8666361     RMS=    0.5767654080E-02
guidesymcheck> mean and sd:         0.4040558864        0.3013051448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6479434994        1.6479434994       -2.8091773673
guidesymcheck> mean and sd:         0.4171407252        0.2966589626 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49063 E=    -119.929214570838     steps=   76 RMS= 0.76084E-02 Markov E=    -119.866636110011     t=     2966.9
guidesymopt> initial guidesym value for identity orientation=    -20.01076181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09369731    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09596882     iterations=    19 aa     -1.36735        0.709138       -0.593919    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06823212     iterations=     9 aa    -0.996911       -0.137370         1.61155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84857983     iterations=    11 aa     0.532166       -0.879525       -0.277898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84857983     iterations=     9 aa      2.61014         1.35390        -1.61384    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06823212     iterations=     8 aa    -0.844503        0.335643        0.661769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05817839     iterations=    14 aa     0.615750        -1.11856         2.36837    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06823212     iterations=     6 aa     0.584320         1.05136        -2.45537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84857983     iterations=    11 aa     0.654933       -0.787559       -0.543863E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84857983     iterations=    12 aa     0.595584E-01    -1.09082        -1.16383    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06823212     iterations=    11 aa     0.175830         1.03477        -1.85681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09502410     iterations=    12 aa     0.100033       -0.270930         2.06333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05817839     iterations=     7 aa      2.34633       -0.409462       -0.996757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24086463     iterations=    10 aa     0.734944         2.54190         1.64527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39298991     iterations=    10 aa    -0.162144       -0.280849        -1.64609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94671648     iterations=    13 aa     -1.90133        -1.17397       -0.118558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84857983     iterations=    26 aa     -2.24148        -1.34123         1.45031    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06823212     iterations=    11 aa     -1.69841        -2.19817        -1.32239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00097920     iterations=    16 aa    -0.497825        0.541979         1.88686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84857983     iterations=    12 aa      1.55035         2.04120        -1.40483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11909486     iterations=    10 aa     -1.96532        0.256683E-01   -0.273090    
guidesymopt> BEST orientation guidesym value     -21.06823212     for aa     0.1758298771         1.034772775        -1.856811621     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9292146     RMS=    0.7608436592E-02
guidesymcheck> mean and sd:         0.4143441190        0.2991807468 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3986098332        0.2980819424 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5883221741        1.9803421063       -2.8047150575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49064 E=    -120.170662825009     steps=   88 RMS= 0.64231E-02 Markov E=    -119.929214570838     t=     2967.0
guidesymopt> initial guidesym value for identity orientation=    -20.15125415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83497238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26406581     iterations=    15 aa     -1.07173        0.737902         1.23360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18039159     iterations=    11 aa    -0.892815         1.38145        0.838983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75936514     iterations=    16 aa     -2.32564        0.168782       -0.833227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44387662     iterations=     8 aa     -2.73098        -1.51176        0.539102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75936514     iterations=     9 aa    -0.499576         1.13589         2.32472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23118579     iterations=    15 aa    -0.492765         2.15470        -1.91348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96621725     iterations=    13 aa     0.240796         1.25275        0.632392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11528852     iterations=     9 aa    -0.776596E-01    -2.55917        0.230755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10190856     iterations=    12 aa    -0.476899        -2.02352         2.24805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45409424     iterations=     8 aa     -1.06599         2.15590       -0.818213E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81050182     iterations=    13 aa      2.28465       -0.503734        0.522360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45409424     iterations=    19 aa     -1.61296         1.79145        0.172204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13321697     iterations=    13 aa    -0.952941         1.79295         1.72331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25496124     iterations=    10 aa      2.61372         1.53517       -0.131372E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22508648     iterations=     8 aa    -0.131118        0.492233       -0.802585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10656126     iterations=    11 aa    -0.238826E-01    -1.03779         2.24327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75936514     iterations=    13 aa     -1.01259        -1.98796        0.445022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44387662     iterations=    12 aa      2.69317         1.47654       -0.530608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10190856     iterations=    14 aa     0.720548        -1.74634        -1.47001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25496124     iterations=    11 aa     -2.24197         2.23287        0.169428    
guidesymopt> BEST orientation guidesym value     -20.83497238     for aa     -1.330760110         2.271075285         1.241480819     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1706628     RMS=    0.6423136449E-02
guidesymcheck> mean and sd:         0.4580016823        0.3326006052 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4446676815        0.3295253431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49065 E=    -120.175126122177     steps=   78 RMS= 0.71506E-02 Markov E=    -120.170662825009     t=     2967.1
guidesymopt> initial guidesym value for identity orientation=    -20.13698122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07777948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74758532     iterations=     8 aa     0.949092       -0.237250         1.14101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10950023     iterations=    10 aa      1.88540       -0.444879         1.91184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74758532     iterations=    13 aa    -0.344037        -1.03738        -1.88778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27019336     iterations=     9 aa      1.62726        -2.08221       -0.450307E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85812341     iterations=    11 aa     -1.00892       -0.229606         1.73226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06977603     iterations=     6 aa     -1.47413         1.01015         2.36210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90504290     iterations=    11 aa      1.35536       -0.998507        0.569056    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07777948     iterations=    15 aa     -1.15244         2.31112         1.26339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09746770     iterations=     8 aa     -1.09775       -0.266107        0.926616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15921025     iterations=    15 aa     -1.47638        -1.06655         1.28373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21264288     iterations=    13 aa      1.15303       -0.470023        -1.03733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82723351     iterations=     9 aa     -2.21815       -0.400976       -0.544035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94704654     iterations=    21 aa     -1.53235        -2.29677       -0.108824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74758532     iterations=    12 aa      1.03598         1.01905         2.92260    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07777948     iterations=    13 aa      1.60816         1.49546       -0.108334E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85812341     iterations=    13 aa    -0.190652        -2.43567       -0.946602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82723351     iterations=     9 aa      1.01630       -0.681173        -2.28787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15921025     iterations=    10 aa     -1.32006         1.05427       -0.659252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85812341     iterations=    12 aa      1.25392        -1.88003       -0.288596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28930791     iterations=    10 aa     0.224541E-01   -0.111911         2.26979    
guidesymopt> BEST orientation guidesym value     -21.07777948     for aa      2.359163413       -0.3219540501       -0.9497068505     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1751261     RMS=    0.7150620816E-02
guidesymcheck> mean and sd:         0.4314130036        0.3071766554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4137558620        0.2797617624 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49066 E=    -119.289003508991     steps=   97 RMS= 0.78992E-02 Markov E=    -120.175126122177     t=     2967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49067 E=    -120.138630757247     steps=  157 RMS= 0.79599E-02 Markov E=    -120.175126122177     t=     2967.3
guidesymopt> initial guidesym value for identity orientation=    -20.00833140    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09397336    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07596809     iterations=     6 aa    -0.231022       -0.442855        0.217087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.13169636     iterations=    10 aa    -0.894004        0.682357       -0.420176    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35929449     iterations=     8 aa    -0.840618        0.973794         2.61890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32577607     iterations=    30 aa     -2.38052        -1.03733         1.00062    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49771549     iterations=    14 aa    -0.239896        0.878522        -1.27298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70737482     iterations=     6 aa     -1.39427        -1.14637       -0.597747    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49771549     iterations=     9 aa    -0.886114E-01    0.947120        -1.59324    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35929449     iterations=     9 aa     -2.23074       -0.596014       -0.612595    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49771549     iterations=     8 aa    -0.927882       -0.300074         1.74666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82680582     iterations=     5 aa     0.890296        -2.84884        0.356346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83045579     iterations=    10 aa      1.92889       -0.820561E-01    -2.22432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83696558     iterations=     9 aa     0.831050E-02     1.31121         2.66148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43341859     iterations=    11 aa    -0.532646       -0.203517        -3.17033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93134202     iterations=    14 aa    -0.293765        -1.43396       -0.290982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13169636     iterations=    11 aa     -1.15723       -0.291098         1.17804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13149996     iterations=    17 aa      2.99797        0.615550        0.293832E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70040970     iterations=     8 aa      2.32229       -0.246372       -0.930145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35929449     iterations=    10 aa    -0.137031         1.01459         1.60327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91495762     iterations=     7 aa      2.36655        0.162104        -1.42984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32577607     iterations=    16 aa     -1.55156         1.74040       -0.150303    
guidesymopt> BEST orientation guidesym value     -20.70040970     for aa      2.322291074       -0.2463723997       -0.9301449975     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1386308     RMS=    0.7959852693E-02
guidesymcheck> mean and sd:         0.4591329911        0.3487092878 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4363686150        0.3210668703 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4892910283        2.2947952536       -2.8063869916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49068 E=    -119.902079831082     steps=   73 RMS= 0.61529E-02 Markov E=    -120.138630757247     t=     2967.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49069 E=    -120.198559975706     steps=   68 RMS= 0.77720E-02 Markov E=    -120.138630757247     t=     2967.4
guidesymopt> initial guidesym value for identity orientation=    -20.17587449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67613240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14588204     iterations=     9 aa     0.613601        0.342646        -1.61219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98289095     iterations=    10 aa    -0.425433        -1.72029        0.346697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36440529     iterations=     9 aa     0.944569         1.26831         1.29622    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74011414     iterations=     9 aa    -0.366980       -0.937792        0.844933    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74011414     iterations=     9 aa     0.192476        -1.12780         1.82067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36440529     iterations=    16 aa     -1.55929       -0.730011        0.462913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22129456     iterations=     6 aa    -0.983316        -1.12959        -1.17262    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74011414     iterations=     7 aa    -0.821012       -0.531739       -0.298949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26850510     iterations=     9 aa     -1.38827        -1.60244         1.34403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15207134     iterations=     8 aa    -0.504418         1.38130        0.895638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54847133     iterations=    13 aa     0.344105         1.15385        -1.88735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47904091     iterations=    14 aa     -2.72452        0.926703        0.390837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99674220     iterations=     8 aa     -1.83718         1.57641       -0.804747    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22691221     iterations=    14 aa     -2.44291        0.427783       -0.660183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67613240     iterations=    11 aa    -0.876396        -3.12716         1.35694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22129456     iterations=     9 aa    -0.383187        -1.35311       -0.452893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59433937     iterations=     9 aa     -2.41386        0.464732        -1.08754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67613240     iterations=    15 aa    -0.671128        -1.02202        -2.59059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26850510     iterations=     6 aa     0.313225         2.46504        -1.84366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28470918     iterations=    11 aa    -0.145304E-01    0.115214        0.330012E-01
guidesymopt> BEST orientation guidesym value     -20.74011414     for aa    -0.3669804629       -0.9377916185        0.8449327056     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1985600     RMS=    0.7772013343E-02
guidesymcheck> mean and sd:         0.4256525522        0.2791394660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4502863502        0.3260520501 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4598445189        1.8724258764       -3.3498196726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49070 E=    -119.579772563543     steps=   62 RMS= 0.70190E-02 Markov E=    -120.198559975706     t=     2967.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49071 E=    -119.749740870060     steps=   78 RMS= 0.74470E-02 Markov E=    -120.198559975706     t=     2967.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49072 E=    -119.222396161146     steps=   80 RMS= 0.79874E-02 Markov E=    -120.198559975706     t=     2967.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49073 E=    -119.327350722330     steps=  100 RMS= 0.56666E-02 Markov E=    -120.198559975706     t=     2967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49074 E=    -119.281869188510     steps=  134 RMS= 0.78315E-02 Markov E=    -120.198559975706     t=     2967.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49075 E=    -118.828055490095     steps=  176 RMS= 0.67662E-02 Markov E=    -120.198559975706     t=     2967.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49076 E=    -119.764756509919     steps=  153 RMS= 0.71905E-02 Markov E=    -120.198559975706     t=     2967.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49077 E=    -120.199869962177     steps=   92 RMS= 0.43024E-02 Markov E=    -120.198559975706     t=     2967.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49078 E=    -120.223232291643     steps=  140 RMS= 0.63528E-02 Markov E=    -120.199869962177     t=     2968.0
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.59631333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08980676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56591863     iterations=     9 aa    -0.474492         1.73499         1.63198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76133481     iterations=     7 aa    -0.476480         2.04909        0.927035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71771186     iterations=    10 aa     0.519706        -2.46575         2.22877    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16403749     iterations=    27 aa      2.13949        0.435554       -0.650198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84399047     iterations=    11 aa      1.79058        -1.30953        0.211543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53134994     iterations=     8 aa      1.61213        -2.03650         2.09897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89959213     iterations=     8 aa    -0.487580        -2.34473        0.426767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02295873     iterations=     9 aa     -1.20094       -0.893638        -2.71269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02295873     iterations=    15 aa    -0.819783         1.98179       -0.261405    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16403749     iterations=    10 aa      1.75390         1.18760       -0.191127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71683747     iterations=     9 aa    -0.231281       -0.296175       -0.609788    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63160300     iterations=    12 aa    -0.341261       -0.428863        -2.27564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87529852     iterations=    23 aa      2.06049       -0.780434        0.386936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71683747     iterations=     8 aa     0.237963         2.77149        0.138246    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08980676     iterations=    12 aa     -1.85820        -2.19367         1.27824    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81549519     iterations=    10 aa     0.883944        -2.02723       -0.926627E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08980676     iterations=    19 aa     -1.98634         1.18166        0.175776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87529852     iterations=    15 aa      1.14112        -1.88120       -0.364013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74277631     iterations=    19 aa     -1.54978        0.446910       -0.213918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98361863     iterations=    19 aa      2.07246        -1.78428         1.51911    
guidesymopt> BEST orientation guidesym value     -21.16403749     for aa      2.139490903        0.4355542628       -0.6501978415     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2232323     RMS=    0.6352809028E-02
guidesymcheck> mean and sd:         0.4493533583        0.2947519163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3945569073        1.3945569073       -3.4894955467
guidesymcheck> mean and sd:         0.4289760511        0.2579614403 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49079 E=    -119.665773160067     steps=   99 RMS= 0.74020E-02 Markov E=    -120.223232291643     t=     2968.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49080 E=    -119.604607507542     steps=   82 RMS= 0.56435E-02 Markov E=    -120.223232291643     t=     2968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49081 E=    -118.916485089560     steps=  104 RMS= 0.78864E-02 Markov E=    -120.223232291643     t=     2968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49082 E=    -119.551381518520     steps=  124 RMS= 0.63120E-02 Markov E=    -120.223232291643     t=     2968.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49083 E=    -120.220435855545     steps=   61 RMS= 0.72096E-02 Markov E=    -120.223232291643     t=     2968.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49084 E=    -119.224700418868     steps=   67 RMS= 0.71403E-02 Markov E=    -120.220435855545     t=     2968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49085 E=    -119.495761604610     steps=  112 RMS= 0.73753E-02 Markov E=    -120.220435855545     t=     2968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49086 E=    -119.717796879098     steps=   94 RMS= 0.62754E-02 Markov E=    -120.220435855545     t=     2968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49087 E=    -119.116474457991     steps=   92 RMS= 0.64833E-02 Markov E=    -120.220435855545     t=     2968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49088 E=    -119.502087399947     steps=   63 RMS= 0.67333E-02 Markov E=    -120.220435855545     t=     2968.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49089 E=    -119.341613837569     steps=  176 RMS= 0.63997E-02 Markov E=    -120.220435855545     t=     2968.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49090 E=    -119.274762900139     steps=  150 RMS= 0.68201E-02 Markov E=    -120.220435855545     t=     2968.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49091 E=    -119.612871025726     steps=   73 RMS= 0.71627E-02 Markov E=    -120.220435855545     t=     2968.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49092 E=    -119.539753325790     steps=  137 RMS= 0.74003E-02 Markov E=    -120.220435855545     t=     2968.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49093 E=    -119.850440735328     steps=  115 RMS= 0.68046E-02 Markov E=    -120.220435855545     t=     2969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49094 E=    -119.846208396248     steps=   81 RMS= 0.55653E-02 Markov E=    -120.220435855545     t=     2969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49095 E=    -119.337599678407     steps=   93 RMS= 0.65241E-02 Markov E=    -120.220435855545     t=     2969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49096 E=    -119.294368718553     steps=  106 RMS= 0.78437E-02 Markov E=    -120.220435855545     t=     2969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49097 E=    -118.753565506071     steps=   75 RMS= 0.74712E-02 Markov E=    -120.220435855545     t=     2969.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49098 E=    -118.763254593224     steps=   77 RMS= 0.74081E-02 Markov E=    -120.220435855545     t=     2969.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49099 E=    -118.437430476823     steps=   72 RMS= 0.67920E-02 Markov E=    -120.220435855545     t=     2969.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49100 E=    -118.467941075959     steps=   92 RMS= 0.78929E-02 Markov E=    -120.220435855545     t=     2969.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49101 E=    -119.802909509048     steps=   77 RMS= 0.61374E-02 Markov E=    -120.220435855545     t=     2969.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49102 E=    -119.588742027454     steps=  144 RMS= 0.59407E-02 Markov E=    -120.220435855545     t=     2969.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49103 E=    -119.169368706227     steps=   76 RMS= 0.77385E-02 Markov E=    -120.220435855545     t=     2969.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49104 E=    -120.223443678831     steps=   58 RMS= 0.56372E-02 Markov E=    -120.220435855545     t=     2969.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49105 E=    -119.055124182636     steps=   96 RMS= 0.55075E-02 Markov E=    -120.223443678831     t=     2969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49106 E=    -119.632294532287     steps=   71 RMS= 0.63803E-02 Markov E=    -120.223443678831     t=     2969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49107 E=    -119.977654595672     steps=   79 RMS= 0.79501E-02 Markov E=    -120.223443678831     t=     2969.7
guidesymopt> initial guidesym value for identity orientation=    -20.55252806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59481263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78806279     iterations=    10 aa    -0.217665         1.18289         2.04664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50620952     iterations=    15 aa     0.788371         2.25150         1.81873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72838989     iterations=     6 aa      2.36290        0.449953        -1.86360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59481263     iterations=    16 aa    -0.569286         3.13281       -0.597747E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75244882     iterations=     8 aa    -0.311960E-01     1.10105        -1.57571    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94336269     iterations=    27 aa    -0.468155        -1.12769        -1.89510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73592634     iterations=     7 aa     -1.12865         1.27930        -1.08593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34967134     iterations=     7 aa     -1.25180        -1.78913       -0.671993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39289466     iterations=     9 aa     0.234359       -0.593253        0.257778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66131894     iterations=     9 aa     -1.06045        0.907234         2.51826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66338970     iterations=    14 aa    -0.552301       -0.928497         2.81567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61733661     iterations=    10 aa     -1.27130        0.677939       -0.913363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44684891     iterations=    17 aa      1.84364        -2.47238         1.04198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64173906     iterations=     9 aa     0.847157        0.479507        0.296707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55105111     iterations=     6 aa     0.119527E-02   -0.256941         3.02330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73592634     iterations=    12 aa      1.15409         1.35962         1.54041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68131969     iterations=    14 aa    -0.883435        0.272500         1.01094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78806279     iterations=    20 aa      2.29747        -1.93086         1.54673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50620952     iterations=    13 aa     0.410790        -2.12810        -1.52525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55105111     iterations=    16 aa    -0.115028       -0.154817         1.74185    
guidesymopt> BEST orientation guidesym value     -20.94336269     for aa    -0.4681545334        -1.127687698        -1.895103829     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9776546     RMS=    0.7950124709E-02
guidesymcheck> mean and sd:         0.4638405418        0.3453748423 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7097544202        1.7097544202       -3.1626949428
guidesymcheck> mean and sd:         0.4684959540        0.3374874742 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49108 E=    -118.821319458934     steps=  144 RMS= 0.55938E-02 Markov E=    -119.977654595672     t=     2969.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49109 E=    -120.171960439065     steps=  121 RMS= 0.70749E-02 Markov E=    -119.977654595672     t=     2969.9
guidesymopt> initial guidesym value for identity orientation=    -20.39761441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98379143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33108332     iterations=     7 aa      1.32727        0.237244        -2.44127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85422031     iterations=     8 aa     -1.27057        -1.25451       -0.985749    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24858527     iterations=    19 aa     -2.03412        0.845103        0.631357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00373198     iterations=    11 aa     0.727608         2.10342        0.505871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34910218     iterations=     8 aa     0.970059        -1.82578        -1.11094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28553188     iterations=     6 aa     -1.51016       -0.691479        -1.21683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33108332     iterations=    10 aa      2.65193       -0.354362         1.43940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69320768     iterations=     7 aa     -1.15171       -0.611156         1.75722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33108332     iterations=     8 aa      2.62444       -0.415418         1.42532    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98379143     iterations=    15 aa     -2.51071        0.927464E-01   -0.873171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49293969     iterations=     8 aa    -0.195231       -0.296702        0.599766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74596578     iterations=    16 aa     -1.02017        -1.54680         1.65265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48885394     iterations=     9 aa    -0.580076       -0.456456         2.62752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74596578     iterations=    17 aa      1.47236       -0.600845       -0.436513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00373198     iterations=     9 aa    -0.171791        -1.00643         1.12811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98379143     iterations=    13 aa     0.170246        0.832275        0.899498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16280174     iterations=     9 aa    -0.714822        -1.68376        -1.07561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69320768     iterations=    20 aa      2.05851        0.818843         1.07433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69320768     iterations=    10 aa     -1.12158        0.184688        0.621485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69320768     iterations=    12 aa    -0.813100E-01     1.30032        -1.75329    
guidesymopt> BEST orientation guidesym value     -21.24858527     for aa     -2.034124671        0.8451026372        0.6313569659     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1719604     RMS=    0.7074907616E-02
guidesymcheck> mean and sd:         0.3935159676        0.3259576876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6568528660        1.6568528660       -3.5777623754
guidesymcheck> mean and sd:         0.4125533665        0.3604274839 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9003277584        3.5571806244       -3.5777623754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49110 E=    -119.658564671178     steps=   74 RMS= 0.52247E-02 Markov E=    -120.171960439065     t=     2969.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49111 E=    -119.919629293251     steps=   56 RMS= 0.78608E-02 Markov E=    -120.171960439065     t=     2970.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49112 E=    -118.988794036008     steps=   76 RMS= 0.75879E-02 Markov E=    -120.171960439065     t=     2970.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49113 E=    -119.818251350196     steps=   98 RMS= 0.77165E-02 Markov E=    -120.171960439065     t=     2970.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49114 E=    -119.529508840234     steps=  100 RMS= 0.70378E-02 Markov E=    -120.171960439065     t=     2970.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49115 E=    -119.159006566783     steps=  110 RMS= 0.62411E-02 Markov E=    -120.171960439065     t=     2970.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49116 E=    -119.300349824195     steps=  118 RMS= 0.61363E-02 Markov E=    -120.171960439065     t=     2970.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49117 E=    -119.603438970647     steps=  160 RMS= 0.73344E-02 Markov E=    -120.171960439065     t=     2970.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49118 E=    -119.145104230808     steps=   78 RMS= 0.65075E-02 Markov E=    -120.171960439065     t=     2970.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49119 E=    -120.323008062637     steps=  154 RMS= 0.66370E-02 Markov E=    -120.171960439065     t=     2970.5
guidesymopt> initial guidesym value for identity orientation=    -20.01664791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94729131    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38041741     iterations=    24 aa     0.425344        -1.33834        0.274550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00929452     iterations=     8 aa     -1.72764         2.05203        0.827722E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94729131     iterations=    12 aa     -2.40972       -0.929477         1.33035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55122276     iterations=    17 aa     -1.68748         2.15800         1.58172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38081012     iterations=    13 aa      1.72640        0.705912E-01     2.32730    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94729131     iterations=    12 aa    -0.503680E-01    -1.04843        -1.22467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08007378     iterations=    14 aa      3.01800       -0.176124       -0.575384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39997474     iterations=    16 aa     -1.59802       -0.255095        0.155487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57253877     iterations=    14 aa     0.280557        -1.15939         1.84764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45715747     iterations=     8 aa    -0.327850        0.929951         2.68320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35643340     iterations=     9 aa     -1.70783        0.857677         1.82556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10318444     iterations=     9 aa    -0.647488        0.794389         1.16934    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94729131     iterations=    16 aa     0.382965       -0.908170       -0.409198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10318444     iterations=     9 aa     -1.46797       -0.102258         2.82145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41518572     iterations=    24 aa      1.56198        0.303214        0.428251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64997105     iterations=    11 aa     0.108174E-01     1.16013        -1.62861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45715747     iterations=    10 aa     -2.33773       -0.737883       -0.162775    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94729131     iterations=    21 aa    -0.371783        -1.06890        -1.73805    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94729131     iterations=     8 aa    -0.471964         2.14981       -0.462237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67682778     iterations=    13 aa      2.10548       -0.678351E-01    0.664635    
guidesymopt> BEST orientation guidesym value     -20.94729131     for aa     0.7193658604       -0.6714158989        0.3638383616     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3230081     RMS=    0.6637049570E-02
guidesymcheck> mean and sd:         0.4414307134        0.3296124513 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4373333401        0.3349772285 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49120 E=    -120.323156443448     steps=   63 RMS= 0.66378E-02 Markov E=    -120.323008062637     t=     2970.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49121 E=    -120.419884937306     steps=   74 RMS= 0.67724E-02 Markov E=    -120.323156443448     t=     2970.6
guidesymopt> initial guidesym value for identity orientation=    -20.25595690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09571801    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09571801     iterations=    17 aa    -0.951281         1.94516       -0.177767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34649403     iterations=     7 aa     0.557005         1.36977         1.32385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68537932     iterations=    13 aa    -0.257644         2.15080        -1.10942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42528472     iterations=    11 aa      2.66633        0.212433E-01    -1.95761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61041247     iterations=    10 aa     0.923986        0.203399        -1.45992    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78781873     iterations=     8 aa     -1.40824       -0.268087E-01    -1.63482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42717959     iterations=    14 aa     0.875091         1.13366       -0.597944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43849184     iterations=     8 aa    -0.540730        -1.59924         1.88728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68537932     iterations=    13 aa    -0.571183         2.02452       -0.928834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67234336     iterations=    13 aa     -2.40203         1.03620       -0.755116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49298706     iterations=     8 aa     0.159126         1.46140        0.422850E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59307414     iterations=     7 aa    -0.995866        -1.85922        -1.45668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69447904     iterations=     6 aa     0.415010        0.998837        -2.45239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47668803     iterations=    11 aa      1.49193       -0.978565         1.34223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78609959     iterations=    10 aa    -0.914442        -1.88129        0.459083    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36206009     iterations=    12 aa    -0.518334       -0.922838       -0.412423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69447904     iterations=    27 aa    -0.173440        0.862315        -1.36889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89846392     iterations=    12 aa      2.18019        0.400664       -0.710796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68537932     iterations=    14 aa     0.686323       -0.976754       -0.699101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63062417     iterations=    14 aa    -0.995778        0.247675        0.817213    
guidesymopt> BEST orientation guidesym value     -21.09571801     for aa    -0.9512810095         1.945155309       -0.1777667469     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4198849     RMS=    0.6772404177E-02
guidesymcheck> mean and sd:         0.4392525971        0.3459447585 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4247561897        0.3173555021 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49122 E=    -120.417627560032     steps=  116 RMS= 0.54810E-02 Markov E=    -120.419884937306     t=     2970.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49123 E=    -118.775027224011     steps=   96 RMS= 0.54623E-02 Markov E=    -120.417627560032     t=     2970.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49124 E=    -119.624944879726     steps=   75 RMS= 0.77909E-02 Markov E=    -120.417627560032     t=     2970.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49125 E=    -119.996667419929     steps=   82 RMS= 0.75362E-02 Markov E=    -120.417627560032     t=     2970.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49126 E=    -120.131614856096     steps=  124 RMS= 0.76936E-02 Markov E=    -120.417627560032     t=     2970.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49127 E=    -120.245124390791     steps=  199 RMS= 0.73718E-02 Markov E=    -120.417627560032     t=     2971.1
guidesymopt> initial guidesym value for identity orientation=    -20.44612131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16865488    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09662456     iterations=    23 aa    -0.735646         2.01411       -0.273159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02073357     iterations=     9 aa     -2.38141        0.451016        -1.27697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47576867     iterations=     8 aa    -0.844563         1.89720         1.05234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63648700     iterations=    10 aa    -0.215570         1.35284        0.684533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55342315     iterations=     8 aa     -2.20345        0.576624         1.52449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41028134     iterations=    11 aa     -1.95655        -1.73678        0.629875    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16865488     iterations=    13 aa     0.334677         1.04654        0.933669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65503798     iterations=     6 aa     -1.02253       -0.473531        0.447780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60040134     iterations=     8 aa    -0.588349        -1.80218         2.14085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40452767     iterations=     8 aa    -0.721460       -0.759424       -0.850370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68831600     iterations=     8 aa     -2.17110        0.295194         1.32596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73288583     iterations=     9 aa     -1.98734        -1.55102        -1.73659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63648700     iterations=    23 aa     -2.01198       -0.533882        -1.43764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05689471     iterations=    17 aa     0.973430        -1.99870       -0.471873    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16865488     iterations=     9 aa     0.739979        0.751322        0.888291E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16865488     iterations=    14 aa    -0.734549         1.22224         2.39995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55342315     iterations=    10 aa    -0.851849         1.73592        0.487942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73288583     iterations=    14 aa    -0.967867E-01     1.25422       -0.897037    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98842494     iterations=     8 aa     0.158969         2.17169        0.966669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42078353     iterations=     9 aa     0.736719E-01   -0.435346       -0.771041    
guidesymopt> BEST orientation guidesym value     -21.16865488     for aa     0.3346769538         1.046538549        0.9336687945     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2451244     RMS=    0.7371837730E-02
guidesymcheck> mean and sd:         0.4235688204        0.3238999535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6334227978        1.6334227978       -3.6871465369
guidesymcheck> mean and sd:         0.4168626442        0.2957009123 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49128 E=    -120.181463175925     steps=   80 RMS= 0.76812E-02 Markov E=    -120.245124390791     t=     2971.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.38912902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97694945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43335021     iterations=     9 aa     0.419531E-02   -0.134302        0.371873    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97694945     iterations=    16 aa     -2.17316        0.549622        0.858408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94826020     iterations=    18 aa      1.91763        -1.31161        0.211042    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23009237     iterations=    13 aa     -2.21706       -0.868210E-01   -0.890362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07190355     iterations=    14 aa      1.41478         1.47699        0.591092E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94826020     iterations=    14 aa      1.64175        -1.63077        0.265938E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57832296     iterations=    10 aa    -0.535226E-01     1.29003        -1.94366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44693123     iterations=     6 aa      1.95258        0.652759        -1.63930    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23009237     iterations=     9 aa      1.10403        0.199794        -1.11137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07190355     iterations=    14 aa     -1.89788         1.91909         1.64861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73768189     iterations=    14 aa     0.647956         1.27771        -1.71772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94826020     iterations=    11 aa    -0.637293        0.530821        0.214265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45937414     iterations=    11 aa    -0.116597E-01   -0.368297        -2.40086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97694945     iterations=    17 aa      1.28858        0.912644         2.79035    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94826020     iterations=    24 aa      1.84665        -1.40324        0.160700    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23009237     iterations=    12 aa     0.409647E-01     1.15077         1.32740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94826020     iterations=    12 aa    -0.243715        0.822713       -0.892736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73817776     iterations=     9 aa     -1.24283       -0.372895        -2.95347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94826020     iterations=    13 aa    -0.613694E-03    0.909075        -1.42876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54079490     iterations=     9 aa     0.843701        -1.48632        -1.06037    
guidesymopt> BEST orientation guidesym value     -21.23009237     for aa     0.4096468474E-01     1.150766184         1.327402482     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1814632     RMS=    0.7681202831E-02
guidesymcheck> mean and sd:         0.4265577151        0.3220484367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4244565732        0.3159960021 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49129 E=    -119.506946748851     steps=   78 RMS= 0.79504E-02 Markov E=    -120.181463175925     t=     2971.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49130 E=    -119.484438628571     steps=  131 RMS= 0.71013E-02 Markov E=    -120.181463175925     t=     2971.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49131 E=    -119.376769047674     steps=  120 RMS= 0.76745E-02 Markov E=    -120.181463175925     t=     2971.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49132 E=    -120.533547087887     steps=  134 RMS= 0.76547E-02 Markov E=    -120.181463175925     t=     2971.4
guidesymopt> initial guidesym value for identity orientation=    -20.47847905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09619731    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09619731     iterations=    11 aa     -1.32578        -1.61870        0.128836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43078593     iterations=     9 aa     -1.47595       -0.977799       -0.962747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70481122     iterations=     8 aa      2.11683         1.66851         1.20991    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09619731     iterations=    13 aa     0.676158        0.807644        0.173055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61004420     iterations=    13 aa    -0.975555        0.769158        0.610269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61004420     iterations=     8 aa    -0.842816        -1.97144        -1.22441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38663471     iterations=    10 aa     -1.04248         1.66344       -0.603808    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09619731     iterations=    17 aa     -1.76657         2.17790        -1.62013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48795137     iterations=     6 aa     -2.57255        0.349071         1.01371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55163652     iterations=    12 aa    -0.316307         1.81122        -2.09625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40937456     iterations=    13 aa      2.21917       -0.931447        -2.13693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39775806     iterations=    11 aa      1.86073        0.683907       -0.154908E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39775806     iterations=    10 aa      2.00053        0.117437       -0.394574    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09619731     iterations=    12 aa      1.13895        0.646529E-01    -1.29823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54767261     iterations=    12 aa     -3.12020        0.254981       -0.985484E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43078593     iterations=    10 aa     0.911040         1.17700       -0.520734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33942143     iterations=    20 aa     -1.20328        0.919003       -0.502492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54767261     iterations=    11 aa     0.137348E-01    0.621440E-01    0.259850E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46249895     iterations=     7 aa     -1.59619         1.16379         1.31044    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09619731     iterations=     9 aa    -0.590845         1.21243         2.20210    
guidesymopt> BEST orientation guidesym value     -21.09619731     for aa      1.138945764        0.6465289491E-01    -1.298226766     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5335471     RMS=    0.7654741493E-02
guidesymcheck> mean and sd:         0.4368316536        0.3126078388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5866432464        1.5866432464       -3.5691264716
guidesymcheck> mean and sd:         0.4124042979        0.2707658157 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49133 E=    -120.530580970160     steps=   91 RMS= 0.79008E-02 Markov E=    -120.533547087887     t=     2971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49134 E=    -120.550538578695     steps=   76 RMS= 0.73396E-02 Markov E=    -120.530580970160     t=     2971.5
guidesymopt> initial guidesym value for identity orientation=    -20.41223179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86979156    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28377607     iterations=    13 aa     0.162462         1.47902       -0.317181    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09363181     iterations=    18 aa     -2.09454         1.66004        -1.50769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36598232     iterations=    10 aa      1.33042        0.138137         1.13278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86979156     iterations=    16 aa    -0.843532         2.48570         1.27876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57155072     iterations=    18 aa     -1.87595       -0.278098        -2.21686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41863238     iterations=    11 aa    -0.364997       -0.926176        -2.37985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32895386     iterations=     9 aa      2.17639       -0.349673        -1.92198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50969245     iterations=     7 aa     0.221709        0.780549        -1.81216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86979156     iterations=    21 aa     -1.57123         2.34065         1.41688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47661782     iterations=    25 aa      1.24598         1.20064         1.67664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46503458     iterations=    13 aa     0.699093E-01     1.28081        -1.62954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34255602     iterations=     8 aa    -0.444827        0.261878E-01    -1.08670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01500901     iterations=     7 aa    -0.405956       -0.296330        -1.29467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92731748     iterations=    15 aa    -0.110862        -2.51408        0.787466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51562135     iterations=    12 aa      1.11748        -1.87973       -0.779030E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09363181     iterations=    15 aa      1.19351       -0.248347        -1.84921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46388928     iterations=    12 aa      2.16880         2.36287        0.801865E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30092771     iterations=    12 aa    -0.969921        -1.89888        -1.84959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46388928     iterations=     9 aa      3.05126       -0.691699        0.129502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86979156     iterations=     9 aa      2.28302       -0.681130       -0.912255    
guidesymopt> BEST orientation guidesym value     -21.09363181     for aa      1.193507003       -0.2483472961        -1.849211511     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5505386     RMS=    0.7339566012E-02
guidesymcheck> mean and sd:         0.4354906751        0.2934958590 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.3206937050        1.3206937050       -3.3990140702
      39        1.3969478565        1.3969478565       -3.4247054462
guidesymcheck> suggest replacing atom       39 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49135 E=     -118.9677994404 steps=   61 RMS= 0.62082E-02                               t=     2971.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49136 E=     -119.5504681342 steps=   78 RMS= 0.76784E-02                               t=     2971.7
guidesymcheck> mean and sd:         0.4173024669        0.2651901252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3894774152        1.9547379804       -3.4536321824
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49137 E=    -119.040829134498     steps=   87 RMS= 0.75483E-02 Markov E=    -120.550538578695     t=     2971.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49138 E=    -119.277906234798     steps=  111 RMS= 0.77616E-02 Markov E=    -120.550538578695     t=     2971.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49139 E=    -120.106410833524     steps=   97 RMS= 0.65051E-02 Markov E=    -120.550538578695     t=     2971.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49140 E=    -120.134047073061     steps=   67 RMS= 0.79717E-02 Markov E=    -120.550538578695     t=     2971.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49141 E=    -119.849841767843     steps=   83 RMS= 0.70794E-02 Markov E=    -120.550538578695     t=     2971.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49142 E=    -119.695232970194     steps=  106 RMS= 0.71088E-02 Markov E=    -120.550538578695     t=     2972.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49143 E=    -120.418856661638     steps=  152 RMS= 0.75522E-02 Markov E=    -120.550538578695     t=     2972.1
guidesymopt> initial guidesym value for identity orientation=    -20.51181317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64239568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68279243     iterations=    21 aa     -1.70888       -0.342917        0.768536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65001309     iterations=    17 aa     -1.68537        -2.51113         1.16353    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94881919     iterations=    17 aa     -1.04005       -0.158252       -0.949470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92848871     iterations=    11 aa    -0.996226        0.284628        -1.51254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70860284     iterations=    17 aa     -1.05884        -1.10311        -1.24131    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14985011     iterations=    32 aa     -2.25041       -0.272489       -0.780835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94881919     iterations=    11 aa    -0.401965       -0.969309        0.920893    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20895382     iterations=     8 aa     -2.26910       -0.121070       -0.604203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45176988     iterations=     9 aa     0.498887E-01    -1.47643        -1.60266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96397150     iterations=    17 aa     0.358109        -2.06888       -0.351643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31070567     iterations=    11 aa    -0.443739        -1.99546       -0.904881E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59742164     iterations=    10 aa     -2.03127        0.814244        0.659713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64239568     iterations=     8 aa      2.57127        -1.73889        0.108420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96397150     iterations=     8 aa     -1.34001       -0.156586         2.16431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31471832     iterations=    10 aa     -1.28628       -0.430443        -1.55579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45077714     iterations=    14 aa      1.75722        -1.41062         1.64979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45176988     iterations=     9 aa     -1.94900       -0.601467         1.18441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70860284     iterations=     9 aa    -0.338154        -1.37709       -0.389809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96397150     iterations=    13 aa      1.74544        -1.23311        0.595478    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20895382     iterations=    11 aa    -0.347577         1.16365         2.27771    
guidesymopt> BEST orientation guidesym value     -21.20895382     for aa    -0.3475770460         1.163646461         2.277712391     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4188567     RMS=    0.7552195822E-02
guidesymcheck> mean and sd:         0.4405102489        0.3023533115 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4600685894        0.3832131656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.4110386834        3.4468955989       -3.0636201577
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49144 E=    -120.417918516767     steps=   62 RMS= 0.62465E-02 Markov E=    -120.418856661638     t=     2972.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49145 E=    -120.417544186397     steps=   68 RMS= 0.79776E-02 Markov E=    -120.417918516767     t=     2972.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49146 E=    -119.835396467247     steps=   97 RMS= 0.71206E-02 Markov E=    -120.417544186397     t=     2972.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49147 E=    -118.399662336252     steps=   96 RMS= 0.77593E-02 Markov E=    -120.417544186397     t=     2972.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49148 E=    -120.163120206488     steps=   58 RMS= 0.69594E-02 Markov E=    -120.417544186397     t=     2972.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49149 E=    -119.661624186561     steps=  158 RMS= 0.67258E-02 Markov E=    -120.417544186397     t=     2972.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49150 E=    -118.706048954655     steps=  111 RMS= 0.69142E-02 Markov E=    -120.417544186397     t=     2972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49151 E=    -119.231741807167     steps=   71 RMS= 0.69592E-02 Markov E=    -120.417544186397     t=     2972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49152 E=    -119.861860338778     steps=   75 RMS= 0.71885E-02 Markov E=    -120.417544186397     t=     2972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49153 E=    -119.875257550855     steps=   96 RMS= 0.51742E-02 Markov E=    -120.417544186397     t=     2972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49154 E=    -119.040889817109     steps=   69 RMS= 0.75888E-02 Markov E=    -120.417544186397     t=     2972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49155 E=    -119.580270149698     steps=   74 RMS= 0.72201E-02 Markov E=    -120.417544186397     t=     2972.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49156 E=    -118.912965166731     steps=   98 RMS= 0.67314E-02 Markov E=    -120.417544186397     t=     2972.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49157 E=    -118.987401295534     steps=  103 RMS= 0.60868E-02 Markov E=    -120.417544186397     t=     2972.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49158 E=    -118.864875732459     steps=  102 RMS= 0.69976E-02 Markov E=    -120.417544186397     t=     2972.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49159 E=    -120.108790978471     steps=   94 RMS= 0.72038E-02 Markov E=    -120.417544186397     t=     2972.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49160 E=    -119.654330276758     steps=   98 RMS= 0.77476E-02 Markov E=    -120.417544186397     t=     2973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49161 E=    -119.976518073966     steps=  145 RMS= 0.47155E-02 Markov E=    -120.417544186397     t=     2973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49162 E=    -120.080881199186     steps=   82 RMS= 0.75471E-02 Markov E=    -120.417544186397     t=     2973.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49163 E=    -120.070874417806     steps=   80 RMS= 0.66863E-02 Markov E=    -120.417544186397     t=     2973.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49164 E=    -120.168554191717     steps=  106 RMS= 0.54980E-02 Markov E=    -120.417544186397     t=     2973.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49165 E=    -120.418148144932     steps=   59 RMS= 0.77566E-02 Markov E=    -120.417544186397     t=     2973.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49166 E=    -120.418656315205     steps=   53 RMS= 0.63216E-02 Markov E=    -120.418148144932     t=     2973.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49167 E=    -118.672720880179     steps=  126 RMS= 0.73333E-02 Markov E=    -120.418656315205     t=     2973.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49168 E=    -119.482322509083     steps=  112 RMS= 0.76409E-02 Markov E=    -120.418656315205     t=     2973.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49169 E=    -119.564676826856     steps=  200 RMS= 0.72581E-02 Markov E=    -120.418656315205     t=     2973.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49170 E=    -120.277988568358     steps=   94 RMS= 0.76091E-02 Markov E=    -120.418656315205     t=     2973.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49171 E=    -120.312708533450     steps=   59 RMS= 0.65128E-02 Markov E=    -120.418656315205     t=     2973.6
guidesymopt> initial guidesym value for identity orientation=    -20.13805563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99373129    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99373129     iterations=    27 aa     0.880111        0.239478       -0.960395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97679091     iterations=    11 aa      1.49644        -1.26868        -1.45357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62866633     iterations=    15 aa      1.63904         1.04166        -1.40075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51766099     iterations=    18 aa    -0.865142         1.83499       -0.189044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28851459     iterations=     8 aa      2.95891         1.26928        0.108482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16896168     iterations=     7 aa    -0.947121E-01    0.654357        0.663666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24581031     iterations=    11 aa      1.86987         1.66894       -0.137207    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51416955     iterations=    13 aa    -0.330656        0.928375        -1.00877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35714376     iterations=    19 aa     -1.56581        -1.30099       -0.530613    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99373129     iterations=    16 aa     -1.03433         3.07292        -1.36096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38228183     iterations=    11 aa    -0.369544        0.379116       -0.282210E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78186109     iterations=     8 aa      2.24771        -1.15045        -1.31074    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99373129     iterations=    10 aa    -0.179215         3.50203        -1.22235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56135695     iterations=    14 aa    -0.216251       -0.930371         1.44792    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99373129     iterations=     8 aa    -0.191864        -2.37196        0.724915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51766099     iterations=    17 aa    -0.770809         1.88108       -0.254121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45115031     iterations=    15 aa    -0.530961         1.17637        -1.24893    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78186109     iterations=    11 aa      2.18206        0.425198       -0.676656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21813250     iterations=     6 aa      3.00276       -0.900444       -0.331004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17488817     iterations=     9 aa    -0.793216       -0.597751        -2.33332    
guidesymopt> BEST orientation guidesym value     -20.99373129     for aa     -2.430109399        0.6241657629        -1.006382860     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3127085     RMS=    0.6512796338E-02
guidesymcheck> mean and sd:         0.4466241725        0.2879906916 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4902720745        1.4902720745       -3.0770641603
guidesymcheck> mean and sd:         0.4340900776        0.2936632434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8972559344        3.3875280090       -3.0770641603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49172 E=    -119.887394347414     steps=   80 RMS= 0.60350E-02 Markov E=    -120.312708533450     t=     2973.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49173 E=    -119.645169189198     steps=  100 RMS= 0.77221E-02 Markov E=    -120.312708533450     t=     2973.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49174 E=    -119.718365144206     steps=   62 RMS= 0.74972E-02 Markov E=    -120.312708533450     t=     2973.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49175 E=    -120.233500621339     steps=   74 RMS= 0.60101E-02 Markov E=    -120.312708533450     t=     2973.8
guidesymopt> initial guidesym value for identity orientation=    -19.88207493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27567034    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83687270     iterations=    19 aa     -2.38615       -0.173679       -0.792440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00400808     iterations=     9 aa      2.17936       -0.983268       -0.188659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32256885     iterations=    13 aa    -0.612478        0.723506       -0.123409    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83687270     iterations=     9 aa     0.867187        -2.36757         1.04944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75121795     iterations=     8 aa     0.834878        0.378387       -0.332638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09296754     iterations=     7 aa      1.07559        0.183737         2.58705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30226560     iterations=    16 aa    -0.254799         1.37332        -1.68238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27567034     iterations=    13 aa      1.05497       -0.410528         1.03090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62550368     iterations=    13 aa    -0.563570       -0.841434        0.423744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27567034     iterations=    18 aa     -2.07337        0.624860        0.784606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92042824     iterations=     8 aa     -1.45000       -0.498148       -0.188620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12303554     iterations=    17 aa      1.78943        -1.46517        0.723685    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83687270     iterations=    20 aa     -2.36528         1.23351        -1.22585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01789657     iterations=    21 aa     -1.61143       -0.251921E-01    -1.46337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00400808     iterations=    12 aa      2.18315       -0.973976       -0.184710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21564262     iterations=    11 aa    -0.213421        -1.37808         1.39014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06174849     iterations=     6 aa     -1.90538        -1.35108         1.46367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17025904     iterations=    11 aa     -1.96775        -2.22440       -0.776310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75121795     iterations=     9 aa    -0.506820         1.14565         2.50909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86298949     iterations=    14 aa     -2.80515        0.985134        0.987794    
guidesymopt> BEST orientation guidesym value     -20.83687270     for aa     0.8671869467        -2.367570689         1.049437393     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2335006     RMS=    0.6010096458E-02
guidesymcheck> mean and sd:         0.4609155629        0.3485674365 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.2378085950        2.2378085950       -3.3080921840
guidesymcheck> mean and sd:         0.4592237291        0.3510692249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1109595134        4.3487681084       -3.3080921840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49176 E=    -118.996702129788     steps=  118 RMS= 0.74067E-02 Markov E=    -120.233500621339     t=     2973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49177 E=    -118.795022077587     steps=  109 RMS= 0.68485E-02 Markov E=    -120.233500621339     t=     2974.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49178 E=    -118.947135691093     steps=   85 RMS= 0.61141E-02 Markov E=    -120.233500621339     t=     2974.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49179 E=    -120.185506206808     steps=  101 RMS= 0.64733E-02 Markov E=    -120.233500621339     t=     2974.1
guidesymopt> initial guidesym value for identity orientation=    -19.91751642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91077577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41536740     iterations=    11 aa     -1.52346       -0.640303        0.749681    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91077577     iterations=    10 aa    -0.468994        0.979274         2.14526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59894550     iterations=    10 aa     -1.01639       -0.181431       -0.972257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85462728     iterations=    13 aa      1.04558       -0.213773        0.123876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31519409     iterations=     7 aa     -1.10625        -1.60742         1.98011    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95039056     iterations=     9 aa     -2.04068         1.91519        0.911692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65563500     iterations=    14 aa    -0.759373        0.637062        0.138976E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85462728     iterations=    13 aa     0.708233       -0.884463        -1.12374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16311417     iterations=    14 aa     0.486243        -1.16122       -0.957908    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22069366     iterations=     7 aa     -1.79274         1.53029       -0.186629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65563500     iterations=    12 aa    -0.575778        -2.37145        -1.17774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05155476     iterations=    14 aa     0.214628       -0.405227        -1.23582    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91134349     iterations=    12 aa     -1.43738         2.79555        -1.20509    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25123830     iterations=    12 aa      2.05780        0.589288        -1.76469    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91077577     iterations=    15 aa     -1.80516         2.42796        -1.37265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28652006     iterations=    23 aa    -0.266841E-01    -1.91743        0.550927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62663477     iterations=     6 aa    -0.620307        0.723649       -0.680292E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62663477     iterations=    10 aa    -0.497121        0.818049       -0.306914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22069366     iterations=    11 aa    -0.117484       -0.988947        -2.19516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59894550     iterations=    15 aa      1.26470         1.75945        0.276427    
guidesymopt> BEST orientation guidesym value     -20.91134349     for aa     -1.437377834         2.795553175        -1.205085095     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1855062     RMS=    0.6473332808E-02
guidesymcheck> mean and sd:         0.4769459368        0.4089541033 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.8903945018        1.8903945018       -3.7678399996
      13        2.4675201743        2.4675201743       -3.2985988849
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49180 E=     -119.4105905150 steps=   45 RMS= 0.60887E-02                               t=     2974.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49181 E=     -119.8935110972 steps=   85 RMS= 0.76714E-02                               t=     2974.2
guidesymcheck> mean and sd:         0.4703311361        0.3597644896 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.5865590025        2.1874170697       -3.4123784173
      13        1.6478980965        4.1154182708       -3.1236954724
guidesymcheck> suggest replacing atom       13 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49182 E=     -119.7386394674 steps=   77 RMS= 0.77351E-02                               t=     2974.2
guidesymcheck> suggest replacing atom       47 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49183 E=     -119.3805341802 steps=   68 RMS= 0.61675E-02                               t=     2974.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49184 E=    -118.101153538673     steps=  115 RMS= 0.70709E-02 Markov E=    -120.185506206808     t=     2974.3
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49185 E=    -118.894713874596     steps=   69 RMS= 0.61908E-02 Markov E=    -120.185506206808     t=     2974.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49186 E=    -119.764426811260     steps=  126 RMS= 0.78245E-02 Markov E=    -120.185506206808     t=     2974.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49187 E=    -119.710557937743     steps=   82 RMS= 0.67254E-02 Markov E=    -120.185506206808     t=     2974.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49188 E=    -120.086555408014     steps=  105 RMS= 0.79026E-02 Markov E=    -120.185506206808     t=     2974.5
guidesymopt> initial guidesym value for identity orientation=    -20.11600225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34184737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36843676     iterations=     9 aa     -2.15974         1.21322        0.619649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83480344     iterations=     7 aa      1.70881        0.779583        -1.01134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17832561     iterations=    10 aa    -0.135045        0.387560E-01    0.884770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46107991     iterations=     6 aa    -0.410914E-03     2.36516        0.921924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01746851     iterations=     7 aa      1.55726        -1.50715        -1.51405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88037256     iterations=    12 aa     0.697640       -0.807047         1.90489    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51678604     iterations=    22 aa      2.15635         1.22081         1.24759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46107991     iterations=     8 aa    -0.857461       -0.425971       -0.456706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46107991     iterations=    10 aa     0.306628         2.29487        0.792009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29008435     iterations=     7 aa     0.420714       -0.223878        -2.94978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48072557     iterations=    10 aa     -1.20813       -0.460343         2.25438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34184737     iterations=    10 aa    -0.515226       -0.239580         2.81247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91739272     iterations=    12 aa     0.733290       -0.460201         2.47436    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05871208     iterations=    14 aa     0.145111        0.970567         1.11231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34763590     iterations=    15 aa     0.147066E-01    -1.12154        -1.20875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29887420     iterations=     7 aa      1.41180        0.350260         2.29211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14376838     iterations=    11 aa    -0.197220         2.77681       -0.708473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83480344     iterations=    23 aa      2.19972       -0.735166        -1.90459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88037256     iterations=    14 aa      1.99109         1.25099       -0.719296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30849455     iterations=     5 aa    -0.808117        -1.28825       -0.878612    
guidesymopt> BEST orientation guidesym value     -21.05871208     for aa     0.1451109881        0.9705673989         1.112310731     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0865554     RMS=    0.7902579059E-02
guidesymcheck> mean and sd:         0.4452099238        0.3363420234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7848883113        1.7848883113       -3.2915806006
guidesymcheck> mean and sd:         0.4532271215        0.3267184020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4625068701        1.5038792231       -2.5859501078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49189 E=    -118.273472098394     steps=  126 RMS= 0.71373E-02 Markov E=    -120.086555408014     t=     2974.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49190 E=    -119.361997521703     steps=  123 RMS= 0.57215E-02 Markov E=    -120.086555408014     t=     2974.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49191 E=    -120.304180190787     steps=  106 RMS= 0.59985E-02 Markov E=    -120.086555408014     t=     2974.8
guidesymopt> initial guidesym value for identity orientation=    -19.97855208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18955840    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60006030     iterations=    11 aa      1.57804        -1.18888        0.326870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56858728     iterations=    17 aa      1.45908        0.229903        0.102187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11789541     iterations=     9 aa      1.40856        0.466395         1.34095    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60006030     iterations=     9 aa     -1.05125        0.592096        0.672160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44322296     iterations=    13 aa     0.297798        0.598412        -2.22769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24907569     iterations=     8 aa     0.400791       -0.663611E-02     2.70989    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60006030     iterations=    10 aa      1.77999       -0.916936        0.546294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27036043     iterations=    12 aa      1.21259        -1.48702       -0.490075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44322296     iterations=    13 aa      2.76414        0.286364        0.634921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50440409     iterations=     8 aa     0.779547       -0.559651         1.19657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28672858     iterations=    10 aa    -0.221797       -0.103994         1.86531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57834272     iterations=    28 aa     -2.63742       -0.417795        0.580612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34043003     iterations=    14 aa     -2.41405        0.114742         2.12206    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72820240     iterations=     9 aa    -0.615760        0.977937         2.33748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72405227     iterations=    20 aa      2.07917        -1.48051        -1.42611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54793852     iterations=    11 aa     0.610612        -2.47346         1.16010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57834272     iterations=    12 aa    -0.414642       -0.739417        -2.76703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38916332     iterations=    23 aa    -0.201715        -1.05250         1.71475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57834272     iterations=     6 aa     -2.12914         1.40745        0.437120E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57834272     iterations=    14 aa     -2.52890        -1.09885        0.726810    
guidesymopt> BEST orientation guidesym value     -20.72820240     for aa    -0.6157596777        0.9779370265         2.337475248     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3041802     RMS=    0.5998510709E-02
guidesymcheck> mean and sd:         0.5272368356        0.4333445257 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.9713520097        1.9713520097       -2.8786809881
      13        2.0483485486        2.0483485486       -3.4163684199
guidesymcheck> suggest replacing atom       13 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49192 E=     -119.6693350984 steps=   58 RMS= 0.69336E-02                               t=     2974.8
guidesymcheck> suggest replacing atom       43 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49193 E=     -119.6648757201 steps=   56 RMS= 0.67881E-02                               t=     2974.9
guidesymcheck> mean and sd:         0.5119029797        0.3644205936 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49194 E=    -119.003766321385     steps=  109 RMS= 0.67516E-02 Markov E=    -120.304180190787     t=     2974.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49195 E=    -120.213300141743     steps=   75 RMS= 0.53613E-02 Markov E=    -120.304180190787     t=     2975.0
guidesymopt> initial guidesym value for identity orientation=    -20.37273236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39422490    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61726773     iterations=     8 aa    -0.473806E-02     2.36145        0.753199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41300893     iterations=     9 aa     0.960915E-01     1.62941        0.263913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22392377     iterations=    12 aa    -0.474433       -0.671532       -0.651649    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79931403     iterations=    15 aa     0.656520E-01    -2.36764        0.768623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39422490     iterations=     9 aa     -3.09606        0.410982       -0.406754E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23543592     iterations=    13 aa     0.472498         1.46293        0.682871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61191188     iterations=    10 aa      1.06388       -0.139947         1.34432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34969660     iterations=     8 aa     0.476454        -2.51202        -1.78904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61191188     iterations=    11 aa     -2.37878       -0.559221         1.16778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27722681     iterations=    14 aa    -0.421024        0.881859E-01    -1.11133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34969660     iterations=     8 aa     -1.22548        0.194974       -0.569343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79559733     iterations=    11 aa    -0.702408       -0.751744        0.393470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33558026     iterations=    14 aa     0.567043         2.01706         1.48809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40619792     iterations=    13 aa     0.493972       -0.429515       -0.964022    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80156014     iterations=    15 aa     0.220087         1.27544        -1.66055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33544351     iterations=     9 aa    -0.354309         2.55852        -1.76972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47719164     iterations=    10 aa    -0.545347        0.231430        0.648829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59575318     iterations=    14 aa    -0.802913       -0.864710        -2.52075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40338412     iterations=    20 aa    -0.197723        0.120572        0.675029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61191188     iterations=    49 aa     -1.61576         1.43535        0.163656    
guidesymopt> BEST orientation guidesym value     -20.80156014     for aa     0.2200865586         1.275437154        -1.660546790     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2133001     RMS=    0.5361336225E-02
guidesymcheck> mean and sd:         0.4442079620        0.3115421617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4018371127        1.4018371127       -3.8163941691
guidesymcheck> mean and sd:         0.4428658972        0.3170293347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49196 E=    -118.360512656020     steps=  158 RMS= 0.71244E-02 Markov E=    -120.213300141743     t=     2975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49197 E=    -120.381806696971     steps=   99 RMS= 0.70010E-02 Markov E=    -120.213300141743     t=     2975.2
guidesymopt> initial guidesym value for identity orientation=    -20.46918720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94717439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39381873     iterations=     8 aa    -0.969121        -1.59686       -0.544418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36411676     iterations=     7 aa      2.20934         1.61231        0.481711    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21140833     iterations=     9 aa     0.979239        0.168389        -1.25069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49137236     iterations=    13 aa    -0.534000E-02    0.640170         2.06711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49137236     iterations=     9 aa      1.77528        -2.52001        0.830153    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.34652875     iterations=    11 aa    -0.923037        -2.19712        -1.40323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47767037     iterations=     7 aa     0.471545         2.16372         1.42632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39310064     iterations=     9 aa     0.783887E-01     1.44032        0.468425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39310064     iterations=     5 aa     0.242932         1.41091        0.277647    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34652875     iterations=    11 aa    -0.334828        -2.21806        -1.15893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94717439     iterations=     8 aa      1.84197        0.944240       -0.261280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37847835     iterations=     9 aa     -1.10668        0.412602         2.07658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76824205     iterations=    11 aa      1.28754       -0.203823       -0.157770    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34652875     iterations=    16 aa      2.17337        0.128525        0.996839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32464519     iterations=     7 aa      1.97172        0.695393        -2.02214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78426124     iterations=    14 aa    -0.708697         2.23266       -0.226272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78163697     iterations=    10 aa     -2.36299       -0.822842         1.14465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37847835     iterations=     9 aa     -1.62519        -1.69333       -0.900587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02916230     iterations=     9 aa     0.595958        0.588955         2.58490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69224590     iterations=    21 aa     0.163252        0.228324        -2.49923    
guidesymopt> BEST orientation guidesym value     -21.34652875     for aa    -0.3348275284        -2.218058767        -1.158927324     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3818067     RMS=    0.7000988862E-02
guidesymcheck> mean and sd:         0.3848880498        0.3045633248 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.3210351366        1.3210351366       -3.6436610979
      14        1.5087152729        1.5087152729       -3.4600771755
guidesymcheck> suggest replacing atom       14 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49198 E=     -120.3581119699 steps=   61 RMS= 0.75695E-02                               t=     2975.2
guidesymcheck> suggest replacing atom        1 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49199 E=     -119.3435297428 steps=   99 RMS= 0.75149E-02                               t=     2975.3
guidesymcheck> mean and sd:         0.3965837683        0.3004045746 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49200 E=    -119.715127964819     steps=   98 RMS= 0.40535E-02 Markov E=    -120.381806696971     t=     2975.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49201 E=    -119.262842263930     steps=   96 RMS= 0.74686E-02 Markov E=    -120.381806696971     t=     2975.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49202 E=    -120.347141675193     steps=  132 RMS= 0.58631E-02 Markov E=    -120.381806696971     t=     2975.5
guidesymopt> initial guidesym value for identity orientation=    -20.06032894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73774623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27671076     iterations=    15 aa     -1.72911       -0.218431        0.328332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06742862     iterations=     7 aa     0.849501        0.407406        0.972058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63950397     iterations=     9 aa    -0.759112        -1.98230        0.398916    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90000604     iterations=    17 aa     -1.15098       -0.107264         1.52350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18282602     iterations=    15 aa     -2.88986         1.58566       -0.135362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14345848     iterations=    25 aa     0.998673         1.34685        -1.31306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14345848     iterations=    12 aa      1.75768       -0.637852         1.51514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27671076     iterations=    13 aa    -0.975499        -1.83331         1.63329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06449445     iterations=    22 aa     0.825705        -1.70422        0.914635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63950397     iterations=    16 aa     -2.16980         1.52248        -1.51954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63950397     iterations=    16 aa     0.286322         1.03558        0.776124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14345848     iterations=     9 aa     -1.27042        -1.33095        -1.43440    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53717381     iterations=    21 aa      1.15039       -0.565910        -2.88485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80393843     iterations=     7 aa    -0.806046       -0.682548        0.107771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80393843     iterations=    11 aa      2.18505       -0.194560E-01   -0.772989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73774623     iterations=     9 aa     -1.84366         1.19827        0.271419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19996979     iterations=    16 aa      2.86498        0.361108       -0.523409E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63950397     iterations=    14 aa     -2.32724        0.597957        -1.24685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53717381     iterations=     9 aa     -1.11947        -2.01600       -0.595056E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73774623     iterations=    20 aa    -0.713503E-02     2.31537       -0.818096    
guidesymopt> BEST orientation guidesym value     -20.90000604     for aa     -1.150975795       -0.1072640567         1.523501989     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3471417     RMS=    0.5863068355E-02
guidesymcheck> mean and sd:         0.4434613215        0.3574700412 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6967049738        1.6967049738       -3.4444968887
      14        1.7219029423        1.7219029423       -2.8391867836
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49203 E=     -120.6007823147 steps=   70 RMS= 0.58471E-02                               t=     2975.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49204 E=     -120.0775238469 steps=   69 RMS= 0.67640E-02                               t=     2975.6
guidesymcheck> mean and sd:         0.4460989882        0.3606721187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1193704519        3.8412733941       -3.3333468938
guidesymcheck> new minimum improves the energy from     -120.3471417     to     -120.6007823    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49205 E=    -120.812888071372     steps=  209 RMS= 0.70844E-02 Markov E=    -120.600782314651     t=     2975.7
guidesymopt> initial guidesym value for identity orientation=    -19.71346201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75548518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61695017     iterations=    21 aa    -0.638783        0.823633       -0.177548    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61695017     iterations=    15 aa    -0.390780        -2.27187        -1.05725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03752163     iterations=     9 aa     0.511746         1.86221         1.89788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46754921     iterations=    10 aa      1.20083       -0.227942         1.05046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95109889     iterations=    10 aa     0.302574E-01     1.43279        0.384628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97425802     iterations=     9 aa      2.00601         1.14222        -1.64694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46754921     iterations=    11 aa      1.17390       -0.293720        0.950100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03752163     iterations=     8 aa      1.49616       -0.459178       -0.528941    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75548518     iterations=     9 aa    -0.448955       -0.813749        0.360444    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75548518     iterations=    23 aa    -0.776944       -0.521031       -0.522142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11859798     iterations=     8 aa      1.24367         2.42312       -0.758037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46754921     iterations=    16 aa     -2.05870        0.298264        0.812174    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75548518     iterations=    21 aa    -0.260688       -0.913531        0.778916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09319510     iterations=    19 aa     0.186807        0.846817         1.14880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61695017     iterations=     9 aa      2.28909        0.759331         1.25215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87581417     iterations=    13 aa      2.03754         2.14369        0.698857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61695017     iterations=     9 aa    -0.922365        0.513870        0.553376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46754921     iterations=    24 aa     0.943664       -0.678630        0.284385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09481478     iterations=    13 aa     0.647356       -0.705165E-01     1.12748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61695017     iterations=    16 aa     -1.02909        0.333824        0.904546    
guidesymopt> BEST orientation guidesym value     -20.75548518     for aa    -0.7769436161       -0.5210312093       -0.5221416612     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8128881     RMS=    0.7084406955E-02
guidesymcheck> mean and sd:         0.4389653821        0.3260488722 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4324408242        0.3290523937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5823087084        1.8347034781       -3.5287821293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49206 E=    -120.822869051084     steps=   71 RMS= 0.65763E-02 Markov E=    -120.812888071372     t=     2975.8
guidesymopt> initial guidesym value for identity orientation=    -19.76186717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37847011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07905359     iterations=     9 aa    -0.183962         2.51820         2.01091    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63033668     iterations=    24 aa      1.07357        -1.77672       -0.313851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37847011     iterations=    16 aa    -0.252595        -2.42478        0.663489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37847011     iterations=    10 aa     0.224778        -2.49526        0.827785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41439803     iterations=    23 aa     -2.24161        -1.25154         1.40144    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96730992     iterations=    11 aa    -0.982367       -0.161259        -1.26481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37847011     iterations=    11 aa     -1.01397        -2.13193        0.346453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37847011     iterations=    15 aa     0.891149       -0.436611E-02    -1.46893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80614365     iterations=    12 aa      1.43323       -0.708397        -1.29257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00933779     iterations=    10 aa     0.879487         1.74735       -0.952612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41439803     iterations=    19 aa     -1.65536         1.33528        0.189199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41439803     iterations=    21 aa     0.980105         2.23190        -1.24332    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96730992     iterations=    19 aa     -2.41256         1.64007         1.44108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63033668     iterations=    16 aa    -0.200759        -2.23977        -1.04628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88448374     iterations=    11 aa    -0.431934        0.147381        0.446187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08435657     iterations=     9 aa      1.55210        0.512026        -1.52844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86852906     iterations=    11 aa    -0.449420        0.546597E-01    -1.97312    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63033668     iterations=     7 aa    -0.390408E-01     1.18294        -1.36692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84983884     iterations=     7 aa     -1.31027        -2.46038       -0.145125E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80614365     iterations=     7 aa     -1.42743         1.38453        -1.59517    
guidesymopt> BEST orientation guidesym value     -20.96730992     for aa     -2.412562332         1.640072587         1.441079323     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8228691     RMS=    0.6576286439E-02
guidesymcheck> mean and sd:         0.3963197273        0.2670358993 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4128246124        0.3118860548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4805436497        1.7933418586       -3.6663083513
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49207 E=    -120.822770211813     steps=   63 RMS= 0.68701E-02 Markov E=    -120.822869051084     t=     2975.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49208 E=    -120.821173238924     steps=   64 RMS= 0.71475E-02 Markov E=    -120.822770211813     t=     2975.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49209 E=    -120.731369538916     steps=   63 RMS= 0.75150E-02 Markov E=    -120.821173238924     t=     2976.0
guidesymopt> initial guidesym value for identity orientation=    -19.78991445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34746362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58330687     iterations=    17 aa     0.404469         1.26674        -1.91274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23971552     iterations=    16 aa     0.726730        0.310562         2.37629    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08337132     iterations=     8 aa     -1.09694        0.553682        -2.35305    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08337132     iterations=    13 aa    -0.626139       -0.690080        0.713615E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00901364     iterations=     8 aa    -0.763488        0.423274         1.55336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41051026     iterations=    21 aa     0.668075       -0.700180        0.540018E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34746362     iterations=    13 aa      1.30866        0.109516         1.54457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40396349     iterations=    12 aa     -1.47291        -1.82330        0.773056E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41051026     iterations=    14 aa     0.173956E-01     2.30017       -0.815179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07565452     iterations=    15 aa      1.63202        0.357175        -1.72263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88092308     iterations=    10 aa     -1.58000       -0.506860       -0.118464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55180816     iterations=     9 aa     -1.18208       -0.223443         1.34764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00901364     iterations=    16 aa     -1.05049        0.543152E-02     2.47217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58330687     iterations=    17 aa      1.95669         1.76502         1.62128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55180816     iterations=    10 aa     0.593754        -2.08062       -0.877196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07565452     iterations=    12 aa    -0.440133        -1.67266        0.350865E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22313512     iterations=    14 aa    -0.558653        -1.23575        -1.65476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99336311     iterations=    17 aa     0.256185       -0.601448E-01    0.678866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41051026     iterations=    14 aa     0.303487         2.32697       -0.936361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87800925     iterations=     9 aa    -0.351016        0.159392E-01   -0.849114    
guidesymopt> BEST orientation guidesym value     -21.08337132     for aa    -0.6261391774       -0.6900800497        0.7136146705E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7313695     RMS=    0.7514971390E-02
guidesymcheck> mean and sd:         0.4181865027        0.3503408866 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.5206181906        1.5206181906       -3.4398809188
      46        1.6945348048        1.6945348048       -3.7468444498
guidesymcheck> suggest replacing atom       46 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49210 E=     -119.7780035249 steps=   38 RMS= 0.66046E-02                               t=     2976.0
guidesymcheck> suggest replacing atom       30 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49211 E=     -119.7362018831 steps=   41 RMS= 0.63771E-02                               t=     2976.0
guidesymcheck> mean and sd:         0.3805451914        0.2702913011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.2814388932        1.5852011218       -3.5893376052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49212 E=    -118.518302477697     steps=  147 RMS= 0.62078E-02 Markov E=    -120.731369538916     t=     2976.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49213 E=    -120.799181655628     steps=   63 RMS= 0.69914E-02 Markov E=    -120.731369538916     t=     2976.2
guidesymopt> initial guidesym value for identity orientation=    -19.73336473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98104590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54459750     iterations=    16 aa    -0.229377         2.20028       -0.945569    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98104590     iterations=    18 aa      2.37740       -0.106141       -0.898930    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17877871     iterations=     7 aa    -0.263301         1.49187         1.21986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17877871     iterations=    15 aa      1.09460        0.901612       -0.518733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07147440     iterations=    25 aa     -1.51023       -0.100105        -2.15137    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98104590     iterations=    14 aa      1.81982         1.27372       -0.219495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97606100     iterations=     9 aa      1.90526         2.48508       -0.283062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36393210     iterations=     6 aa     0.896310         1.97581        0.617717E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32530056     iterations=    14 aa    -0.785775        0.841365         2.77652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54459750     iterations=    12 aa      1.08546       -0.245662        0.807247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90333447     iterations=    17 aa    -0.147228        0.357180         1.60384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54459750     iterations=    10 aa    -0.304801        -1.28558        -1.99768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32530056     iterations=    11 aa      3.05961        -1.03807         1.22048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34692610     iterations=    12 aa      2.25408       -0.466225        0.513145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90333447     iterations=     8 aa     0.477480       -0.133974        -2.81003    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98104590     iterations=     9 aa    -0.272853       -0.923194        0.877296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08174951     iterations=    12 aa     -1.38026        0.403954E-01    0.177974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54459750     iterations=    16 aa     0.394541        -1.05772       -0.972741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08174951     iterations=    11 aa     -1.32898        0.381787       -0.240865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54459750     iterations=     8 aa     -1.35391         1.56674       -0.229705    
guidesymopt> BEST orientation guidesym value     -20.98104590     for aa     0.6861905686        -1.045715476         2.430983837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7991817     RMS=    0.6991378806E-02
guidesymcheck> mean and sd:         0.4142714082        0.3242506705 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.5466707680        1.5466707680       -3.8346988755
      30        1.5562471848        1.5562471848       -3.2990672498
guidesymcheck> suggest replacing atom       30 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49214 E=     -120.2255778848 steps=  112 RMS= 0.63537E-02                               t=     2976.3
guidesymcheck> suggest replacing atom       46 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49215 E=     -120.7328581310 steps=   93 RMS= 0.76796E-02                               t=     2976.3
guidesymcheck> mean and sd:         0.3877410349        0.2594300115 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49216 E=    -119.605399805160     steps=  106 RMS= 0.70091E-02 Markov E=    -120.799181655628     t=     2976.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49217 E=    -119.679029130131     steps=  179 RMS= 0.68676E-02 Markov E=    -120.799181655628     t=     2976.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49218 E=    -120.804120827836     steps=   90 RMS= 0.51532E-02 Markov E=    -120.799181655628     t=     2976.5
guidesymopt> initial guidesym value for identity orientation=    -19.72973766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37330029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37790053     iterations=    11 aa      1.03258        -1.96021       -0.486336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02078598     iterations=    13 aa      2.29587        0.299740        -1.55245    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58197517     iterations=    11 aa    -0.937689         1.91511       -0.496782    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05113789     iterations=    13 aa     0.528162         2.27992         1.92399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02078598     iterations=    17 aa    -0.775566         1.83638        0.769955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92753276     iterations=    15 aa     -1.58089       -0.790987        0.515600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37330029     iterations=    13 aa    -0.946670        -2.18775        0.314198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94533543     iterations=    10 aa    -0.367789         2.99051       -0.151480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37330029     iterations=     8 aa     0.904526       -0.131585        -1.84651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04706026     iterations=    23 aa    -0.827264         1.03467         3.06049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12416223     iterations=    13 aa      1.20950        0.868680        -1.04636    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58197517     iterations=    15 aa     0.767154       -0.715762       -0.903266E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02206477     iterations=    27 aa     0.919203        -3.14749        -1.45406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58197517     iterations=    15 aa      1.02053       -0.332276        0.698856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37330029     iterations=    13 aa     0.683787        0.400104       -0.581686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10286169     iterations=    11 aa     0.848476        -2.16513         1.36378    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58197517     iterations=    15 aa     -2.01981        0.665088        0.459477    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02206477     iterations=    25 aa    -0.934069       -0.286622       -0.915076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97583053     iterations=     7 aa    -0.161479         2.97758        0.452339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01542705     iterations=    11 aa      1.03272         2.44982         1.38570    
guidesymopt> BEST orientation guidesym value     -21.02206477     for aa     0.9192034569        -3.147489145        -1.454057722     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8041208     RMS=    0.5153162961E-02
guidesymcheck> mean and sd:         0.3809630867        0.2519196854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.1734450858        1.1734450858       -3.3427470017
guidesymcheck> mean and sd:         0.4247001012        0.3238904614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5200223983        1.7897683219       -3.8647366726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49219 E=    -119.870364091170     steps=   97 RMS= 0.68113E-02 Markov E=    -120.804120827836     t=     2976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49220 E=    -119.949890278623     steps=   65 RMS= 0.69420E-02 Markov E=    -120.804120827836     t=     2976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49221 E=    -120.799482596264     steps=   55 RMS= 0.67665E-02 Markov E=    -120.804120827836     t=     2976.7
guidesymopt> initial guidesym value for identity orientation=    -19.75483701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14815988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83129390     iterations=    11 aa      1.07255         1.07796        0.687251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96594421     iterations=     9 aa      2.63375       -0.319567        0.991976    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23396047     iterations=    13 aa      1.84459        -1.51491         1.79481    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60737078     iterations=    19 aa    -0.899200E-02    -1.18374        -1.56638    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60737078     iterations=    17 aa     0.767529         2.31049        -1.30771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26842419     iterations=     8 aa    -0.183125         1.02430       -0.709247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14815988     iterations=    10 aa     0.266160        0.918105         1.46123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84718522     iterations=     6 aa     -1.62558       -0.689607        0.435669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35580690     iterations=    12 aa    -0.620517        -2.32904        0.458335    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60737078     iterations=     8 aa      1.17649        0.350186         1.77616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98746817     iterations=     9 aa     -2.48086        0.228214E-01    0.191992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35580690     iterations=     9 aa     0.916882       -0.232109        -2.02555    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93571661     iterations=    10 aa     0.852527        -1.04284         2.63379    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93571661     iterations=    18 aa     -1.08991        0.496478        -2.20739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03838111     iterations=    11 aa     0.942466         1.76794       -0.931000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90819489     iterations=    12 aa      1.95805        0.147652         2.21649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60737078     iterations=    13 aa    -0.203604         2.22313       -0.904613    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25584076     iterations=     7 aa     -2.03383         1.50832        0.224336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25584076     iterations=    14 aa     0.727103        0.302577E-01     1.84445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17680300     iterations=    11 aa     -1.75165       -0.791904        -1.19909    
guidesymopt> BEST orientation guidesym value     -20.93571661     for aa     -1.089910014        0.4964783181        -2.207389007     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7994826     RMS=    0.6766506974E-02
guidesymcheck> mean and sd:         0.4460478721        0.3477317709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5649338432        1.5649338432       -3.8656915353
guidesymcheck> mean and sd:         0.3980301441        0.2731396634 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49222 E=    -120.822809340217     steps=  100 RMS= 0.79569E-02 Markov E=    -120.799482596264     t=     2976.8
guidesymopt> initial guidesym value for identity orientation=    -19.80988523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38227965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17251213     iterations=    14 aa    -0.398693       -0.823867E-01     2.29853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14442514     iterations=     7 aa     0.100257        -1.64343        0.409382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29414756     iterations=    26 aa     -1.87816        0.900370        0.706008    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17251213     iterations=    11 aa     0.160059        0.353157        -2.05609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90545924     iterations=    11 aa     0.580170E-01    -2.86445        0.964056E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26594214     iterations=     7 aa     0.357366E-01     1.08466        -1.75625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29414756     iterations=     7 aa      1.38887        0.240036         2.05002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31305246     iterations=     8 aa    -0.690570        -1.64415        0.231619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80107458     iterations=    10 aa     -2.78855        0.990164E-01   -0.271546E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16315341     iterations=    10 aa     -2.15900        0.813895        -1.32559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34407595     iterations=    12 aa      1.26406        -2.33425         1.29940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31305246     iterations=     8 aa      1.59907       -0.427909E-01    -1.69803    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86057956     iterations=     8 aa    -0.482026        0.270665        -1.14260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36720129     iterations=    14 aa     0.864816       -0.562592        0.228736    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38227965     iterations=    13 aa     0.952172       -0.268906        -1.99451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14472456     iterations=    14 aa      1.80000        -1.06872        0.492839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98971336     iterations=     9 aa     -1.15046        -1.51089         2.42038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80107458     iterations=    18 aa     0.561223E-01   -0.518014        -2.92100    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77828969     iterations=    12 aa     0.741421        -1.08379         2.51451    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77828969     iterations=     7 aa      2.33097       -0.195193E-01   -0.843501    
guidesymopt> BEST orientation guidesym value     -20.77828969     for aa     0.7414205944        -1.083793406         2.514508395     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8228093     RMS=    0.7956883148E-02
guidesymcheck> mean and sd:         0.4638208756        0.3446738783 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4211806915        0.2807140960 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49223 E=    -120.770114507644     steps=  135 RMS= 0.68967E-02 Markov E=    -120.822809340217     t=     2976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49224 E=    -120.153671456289     steps=  111 RMS= 0.69196E-02 Markov E=    -120.822809340217     t=     2977.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49225 E=    -119.107488938967     steps=  158 RMS= 0.54060E-02 Markov E=    -120.822809340217     t=     2977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49226 E=    -120.820972934919     steps=   89 RMS= 0.77480E-02 Markov E=    -120.822809340217     t=     2977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49227 E=    -120.426540317748     steps=   63 RMS= 0.71440E-02 Markov E=    -120.820972934919     t=     2977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49228 E=    -119.723095988184     steps=   90 RMS= 0.62311E-02 Markov E=    -120.820972934919     t=     2977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49229 E=    -120.145991785661     steps=   54 RMS= 0.65052E-02 Markov E=    -120.820972934919     t=     2977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49230 E=    -120.523542264409     steps=   79 RMS= 0.77052E-02 Markov E=    -120.820972934919     t=     2977.3
guidesymopt> initial guidesym value for identity orientation=    -19.76604150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68255341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03982605     iterations=     8 aa      1.02138       -0.834140         1.13708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04841463     iterations=     6 aa     -1.03955        0.115916         1.71635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20841848     iterations=     6 aa    -0.308955        0.528298E-01    0.166921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12323522     iterations=    15 aa    -0.347261       -0.315638E-01   -0.523251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07720693     iterations=     8 aa      1.51119        -2.20786        0.667944    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03459532     iterations=    10 aa     0.730485        0.444565         3.01538    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10855715     iterations=     9 aa      1.00962        0.521977         1.50439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18959753     iterations=     7 aa     0.903757       -0.158192        -1.75668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99222751     iterations=    14 aa      1.92839       -0.724001         1.43877    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68255341     iterations=     9 aa      1.99230        0.783218       -0.372601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89270697     iterations=     9 aa    -0.840219E-01   -0.283136        -1.16076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84826725     iterations=    13 aa    -0.963651         1.07278        -1.62811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85839902     iterations=     6 aa     -1.40961        -1.79829       -0.465952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86922546     iterations=     8 aa      1.43426        0.426831E-01    0.863222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97707037     iterations=     7 aa     -1.16069       -0.819115         1.56448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31143466     iterations=     9 aa     0.696230        -1.94373       -0.588693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18959753     iterations=    13 aa     -1.64427        -1.67402        0.327502E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85839902     iterations=    10 aa     -1.25800        -1.89081       -0.384587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20347207     iterations=    18 aa    -0.985638         3.28364        0.244037    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68255341     iterations=    12 aa     -1.07970        0.871974        -2.42063    
guidesymopt> BEST orientation guidesym value     -20.68255341     for aa      1.992301722        0.7832181567       -0.3726008595     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5235423     RMS=    0.7705223700E-02
guidesymcheck> mean and sd:         0.4659754886        0.3357047488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6312376513        1.6312376513       -3.7094174824
guidesymcheck> mean and sd:         0.4649692505        0.3288823648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4698057644        1.6876579459       -3.5664178750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49231 E=    -120.417721051166     steps=  151 RMS= 0.66055E-02 Markov E=    -120.523542264409     t=     2977.4
guidesymopt> initial guidesym value for identity orientation=    -19.69482773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98306269    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59370371     iterations=    12 aa    -0.904880       -0.431210       -0.372663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98288026     iterations=    18 aa    -0.332315        -1.36728        -2.52915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97525342     iterations=     8 aa    -0.568460         1.20818        0.435039    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59370371     iterations=    15 aa    -0.648660       -0.765589        0.402165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94095778     iterations=     7 aa     -1.66475        0.763314       -0.983960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99531406     iterations=    10 aa      1.66775        0.699741        -1.51759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24977282     iterations=    11 aa     0.516371        -1.95422        -1.65440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98306269     iterations=    14 aa      2.01133         2.19622        0.505122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98306269     iterations=    20 aa    -0.313006        0.173112       -0.220079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46692087     iterations=    18 aa     -1.17549        0.323219        0.953730    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85541446     iterations=     7 aa    -0.115220E-01    0.158457         1.96999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29855364     iterations=    18 aa     -2.09212       -0.954887       -0.233822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79446038     iterations=     9 aa    -0.778130        -1.49821        0.750679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98306269     iterations=    12 aa    -0.366333       -0.149586         1.54517    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59370371     iterations=    14 aa      1.35871         1.67777        0.281121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96291671     iterations=    12 aa     0.896661       -0.235523        -2.95360    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59370371     iterations=    10 aa      2.22741        0.989161E-01   -0.688291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24977282     iterations=    22 aa      1.42402       -0.990688       -0.687981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29855364     iterations=     8 aa     -2.35856        0.885791       -0.971323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07143325     iterations=    12 aa    -0.898229       -0.504935        -2.56993    
guidesymopt> BEST orientation guidesym value     -20.59370371     for aa      2.227412650        0.9891608241E-01   -0.6882911986     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4177211     RMS=    0.6605532249E-02
guidesymcheck> mean and sd:         0.4695847369        0.3346319801 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4932731111        0.3874886659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7271488262        1.9456277525       -3.3401114685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49232 E=    -119.054424454098     steps=   70 RMS= 0.59625E-02 Markov E=    -120.417721051166     t=     2977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49233 E=    -119.202623128631     steps=   82 RMS= 0.78907E-02 Markov E=    -120.417721051166     t=     2977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49234 E=    -119.900209133161     steps=   73 RMS= 0.61825E-02 Markov E=    -120.417721051166     t=     2977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49235 E=    -119.692044953762     steps=  132 RMS= 0.78857E-02 Markov E=    -120.417721051166     t=     2977.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49236 E=    -119.632424694164     steps=  138 RMS= 0.67296E-02 Markov E=    -120.417721051166     t=     2977.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49237 E=    -119.615686303137     steps=  102 RMS= 0.77113E-02 Markov E=    -120.417721051166     t=     2977.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49238 E=    -119.665718003202     steps=  126 RMS= 0.73362E-02 Markov E=    -120.417721051166     t=     2977.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49239 E=    -119.974633070329     steps=   82 RMS= 0.64568E-02 Markov E=    -120.417721051166     t=     2977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49240 E=    -119.643359530243     steps=   80 RMS= 0.68837E-02 Markov E=    -120.417721051166     t=     2977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49241 E=    -120.418671024169     steps=   60 RMS= 0.73907E-02 Markov E=    -120.417721051166     t=     2978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49242 E=    -119.891084331223     steps=  100 RMS= 0.49914E-02 Markov E=    -120.418671024169     t=     2978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49243 E=    -120.179781017927     steps=   78 RMS= 0.65861E-02 Markov E=    -120.418671024169     t=     2978.1
guidesymopt> initial guidesym value for identity orientation=    -20.01364716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47019408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43103169     iterations=    13 aa     0.882264E-01     1.56604        0.271491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34208659     iterations=    12 aa     -2.72855       -0.182243         1.12008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46193241     iterations=    16 aa     -1.44200        -1.83036        0.230221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45283396     iterations=     6 aa      1.70916         1.88727         1.20829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23079566     iterations=     9 aa      2.22930       -0.198795         1.71206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46193241     iterations=    11 aa     0.505717        0.658587        0.454084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21818647     iterations=    14 aa     0.416520       -0.813557       -0.412946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12429398     iterations=     7 aa     -1.52981       -0.664676        0.223395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43103169     iterations=    14 aa    -0.152110        -1.57591        0.207368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12682353     iterations=    15 aa     0.841615E-02    0.130143         2.52575    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54753540     iterations=    11 aa      2.00712         2.20523         1.25583    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54753540     iterations=     8 aa    -0.290781        0.764763       -0.658668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45283396     iterations=     9 aa    -0.938456       -0.475285         1.54463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07490047     iterations=     7 aa     -2.39820         1.17133        -1.61369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34208659     iterations=    11 aa      2.06306         1.67734        -1.04413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43103169     iterations=     9 aa     0.646766         1.43100       -0.308114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34495036     iterations=    12 aa    -0.915960        -1.65565         1.87338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09577943     iterations=     9 aa    -0.400384        -1.55612       -0.749351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43103169     iterations=    13 aa      2.07114       -0.175004        -2.07475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23904546     iterations=    18 aa     -1.64283         1.20545        0.579055    
guidesymopt> BEST orientation guidesym value     -20.54753540     for aa    -0.2907805177        0.7647630593       -0.6586680113     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1797810     RMS=    0.6586056018E-02
guidesymcheck> mean and sd:         0.5146853022        0.4090140296 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.7739006671        1.7739006671       -3.5189257900
       1        1.8504943185        1.8504943185       -3.6684760758
guidesymcheck> suggest replacing atom        1 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49244 E=     -119.2429265796 steps=   80 RMS= 0.54785E-02                               t=     2978.1
guidesymcheck> suggest replacing atom       13 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49245 E=     -118.9386303163 steps=   50 RMS= 0.56006E-02                               t=     2978.2
guidesymcheck> mean and sd:         0.4808954469        0.3325467162 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49246 E=    -119.388253416327     steps=  136 RMS= 0.68181E-02 Markov E=    -120.179781017927     t=     2978.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49247 E=    -120.179677618803     steps=   68 RMS= 0.59927E-02 Markov E=    -120.179781017927     t=     2978.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49248 E=    -120.293559849020     steps=  158 RMS= 0.69782E-02 Markov E=    -120.179677618803     t=     2978.4
guidesymopt> initial guidesym value for identity orientation=    -19.85013616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32776960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72572772     iterations=    11 aa      2.78473       -0.927849       -0.565550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04825843     iterations=     8 aa     0.161850         2.67650        0.903490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16997094     iterations=    11 aa     0.356602        -2.47715         2.42887    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32776960     iterations=    13 aa      1.57719         1.38391       -0.275369E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15135839     iterations=     9 aa     -2.41515         1.60564       -0.743801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88684930     iterations=    15 aa     0.931330         1.10205         1.94927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83680277     iterations=     7 aa     -2.24566       -0.550131E-01    0.327233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90948999     iterations=    12 aa      2.02752        -1.10953       -0.246893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19107687     iterations=    12 aa      1.24316         2.68007       -0.437642    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.32776960     iterations=    10 aa     0.470223        -1.22363         2.12093    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.46149534     iterations=    11 aa      2.18878        -1.94235         1.56231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88684930     iterations=    20 aa      1.08702       -0.473713       -0.255708    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51098897     iterations=     9 aa     0.218113        -2.37462       -0.603259    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51098897     iterations=    12 aa    -0.176223        -2.42847       -0.753206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16997094     iterations=     8 aa     -1.24513         1.08897       -0.955968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03363439     iterations=     6 aa      1.94845       -0.919646         1.94259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16997094     iterations=    21 aa    -0.205409         2.42146         2.38621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25382193     iterations=    28 aa    -0.954737        0.684157E-01    -1.91178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46149534     iterations=     7 aa     0.525193        0.870056        0.672423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34263413     iterations=    19 aa     0.874670       -0.529719        0.551990    
guidesymopt> BEST orientation guidesym value     -20.51098897     for aa     0.2181125505        -2.374623871       -0.6032592019     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2935598     RMS=    0.6978238332E-02
guidesymcheck> mean and sd:         0.4504715810        0.3070789989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5960684909        1.5960684909       -3.8553311817
guidesymcheck> mean and sd:         0.4699759646        0.3791699334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.4728451441        3.0726414652       -3.3506258497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49249 E=    -120.293666029122     steps=   76 RMS= 0.61237E-02 Markov E=    -120.293559849020     t=     2978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49250 E=    -120.316642739087     steps=   64 RMS= 0.53181E-02 Markov E=    -120.293666029122     t=     2978.5
guidesymopt> initial guidesym value for identity orientation=    -19.99004675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49369288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23771628     iterations=     8 aa     0.885075        -1.54857        -1.49528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34387857     iterations=     7 aa    -0.226054       -0.377853        -2.55877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45952556     iterations=     9 aa     -2.33430       -0.860169         1.25446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94431350     iterations=    11 aa     -2.13262        0.188820       -0.350573E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60787252     iterations=     8 aa    -0.732412        -2.11578        0.715518    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15352346     iterations=    16 aa     0.985667        -1.68471       -0.268712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23771628     iterations=    14 aa     -1.57654        0.109532        0.382806E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14048200     iterations=    11 aa    -0.766276         1.81345       -0.868101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36628864     iterations=    16 aa     0.499235        0.153846       -0.788442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34387857     iterations=    14 aa     0.326737E-02     2.88489       -0.327762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14048200     iterations=     8 aa     0.935844       -0.871577       -0.380082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14048200     iterations=     9 aa     -1.56727        -1.76065         1.70218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08877541     iterations=    10 aa     -1.40902        0.536598         1.72929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15352346     iterations=    13 aa    -0.834504E-01     1.28000        -1.16098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89484659     iterations=     8 aa     0.929889       -0.255072E-02    -2.80109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03897293     iterations=    12 aa     0.974361        -1.34079         2.03417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36628864     iterations=    17 aa    -0.885841E-01    0.599192         1.98010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98066150     iterations=     7 aa     -1.58844        -1.49236       -0.797600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36628864     iterations=    10 aa     0.539770        0.460771E-01    -1.20570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93427538     iterations=    13 aa    -0.521343         1.47612        0.457801    
guidesymopt> BEST orientation guidesym value     -20.60787252     for aa    -0.7324119918        -2.115780191        0.7155176651     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3166427     RMS=    0.5318087219E-02
guidesymcheck> mean and sd:         0.4724819803        0.3477248535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5306284957        0.4554480557 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.9539101209        2.5199520604       -3.3408443627
       1        1.9951646371        2.9840857378       -3.6605535563
guidesymcheck> suggest replacing atom        1 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49251 E=     -119.3048147638 steps=   71 RMS= 0.75951E-02                               t=     2978.6
guidesymcheck> suggest replacing atom       43 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49252 E=     -120.3171967453 steps=   79 RMS= 0.46281E-02                               t=     2978.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49253 E=    -119.208457747276     steps=  130 RMS= 0.69810E-02 Markov E=    -120.316642739087     t=     2978.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49254 E=    -120.274290386437     steps=   64 RMS= 0.52476E-02 Markov E=    -120.316642739087     t=     2978.7
guidesymopt> initial guidesym value for identity orientation=    -19.82800120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63567635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06862359     iterations=    11 aa     -2.71981        0.163328       -0.517526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85763302     iterations=    10 aa    -0.511840E-01   -0.299881         1.68483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02847675     iterations=     7 aa    -0.535798        -1.50472       -0.102696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94039841     iterations=     7 aa     0.173662E-01    -1.85505       -0.183839    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63567635     iterations=    13 aa     0.903446        0.437933       -0.299553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02847675     iterations=    15 aa     -1.06973        -1.24045       -0.673680    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63567635     iterations=    20 aa      1.06337       -0.633157        -2.07015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31409144     iterations=    19 aa      1.18363        0.472891         1.78527    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63567635     iterations=    19 aa     0.992700        0.242852       -0.685557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00196739     iterations=    11 aa     0.801480         1.30934        -2.18798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95368519     iterations=     7 aa    -0.436421         1.09184        0.878712    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63567635     iterations=     9 aa     -1.86264        -1.06155       -0.113461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14554915     iterations=    25 aa      1.46507        0.716421        0.844886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46470813     iterations=     9 aa    -0.129448        -1.07647         1.27099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14554915     iterations=    10 aa    -0.694644        -1.86980         1.91468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40774894     iterations=     9 aa     0.231572E-01    -1.12656        -1.06127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57463417     iterations=    12 aa    -0.781842        0.173390         1.09757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91656333     iterations=     7 aa     0.692562        -2.78874       -0.478675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14554915     iterations=    12 aa      1.21893        -1.13209        -1.02626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06862359     iterations=    13 aa    -0.903726        -2.50220        0.340777    
guidesymopt> BEST orientation guidesym value     -20.63567635     for aa      1.063370154       -0.6331565229        -2.070152815     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2742904     RMS=    0.5247592614E-02
guidesymcheck> mean and sd:         0.4814098529        0.3749342405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8098554095        1.8098554095       -3.4090693860
guidesymcheck> mean and sd:         0.4535110274        0.3169219409 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49255 E=    -119.872254085373     steps=   76 RMS= 0.64398E-02 Markov E=    -120.274290386437     t=     2978.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49256 E=    -119.658309160556     steps=  113 RMS= 0.60763E-02 Markov E=    -120.274290386437     t=     2978.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49257 E=    -120.005404936900     steps=   71 RMS= 0.49527E-02 Markov E=    -120.274290386437     t=     2978.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49258 E=    -119.815383972226     steps=  181 RMS= 0.62058E-02 Markov E=    -120.274290386437     t=     2979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49259 E=    -120.317051341879     steps=   82 RMS= 0.44832E-02 Markov E=    -120.274290386437     t=     2979.1
guidesymopt> initial guidesym value for identity orientation=    -19.87790430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76469821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95105410     iterations=     8 aa      1.73903       -0.699912        -1.01752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32297330     iterations=    10 aa     -1.54574        0.288506       -0.150964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58742426     iterations=     9 aa    -0.525980        0.599802       -0.842129E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58742426     iterations=    12 aa      2.29912         1.56721         1.15618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95105410     iterations=     8 aa     0.886074        -2.19370        -1.96100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09217132     iterations=    10 aa      1.59370       -0.472871        -1.67922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03858761     iterations=    10 aa      1.87031        0.918103E-01    0.375776E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31436866     iterations=    10 aa     0.180873E-01   -0.389936        -1.32748    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76469821     iterations=    10 aa      1.00392        0.164068       -0.796627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58742426     iterations=    15 aa      2.51216        0.287230        0.847724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10470679     iterations=    11 aa      1.86744        0.156896        -1.80446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58742426     iterations=    11 aa     0.789013E-01    0.894221        -1.60411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22089393     iterations=    10 aa     0.680088        0.161707       -0.927254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02745108     iterations=    10 aa    -0.908520        0.940633        0.894833    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76469821     iterations=     8 aa    -0.692803        -2.14577        0.745456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03540890     iterations=    10 aa      1.25635       -0.207342         2.13114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15350838     iterations=    11 aa      1.30057        -1.14757        -1.31840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03858761     iterations=    14 aa    -0.958523         1.05478        -1.49179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51945037     iterations=    21 aa      2.22885        0.262716       -0.720753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92329279     iterations=     7 aa     -1.47658        -1.34730        -2.01170    
guidesymopt> BEST orientation guidesym value     -20.76469821     for aa     -1.846364516         1.863939289        -1.388501653     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3170513     RMS=    0.4483230211E-02
guidesymcheck> mean and sd:         0.4580129328        0.3418798283 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4825152725        0.3984560356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.9334071673        2.7722948011       -3.3293318728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49260 E=    -119.639866276949     steps=  100 RMS= 0.70709E-02 Markov E=    -120.317051341879     t=     2979.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49261 E=    -119.961230555236     steps=   52 RMS= 0.58221E-02 Markov E=    -120.317051341879     t=     2979.2
guidesymopt> initial guidesym value for identity orientation=    -19.92649494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68668618    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11230504     iterations=     9 aa     0.841589         1.20586        0.344293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47988564     iterations=    11 aa      1.08468       -0.728963E-01     1.12121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38588570     iterations=    15 aa     -2.55731        0.952754       -0.883611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32135040     iterations=    15 aa      1.07679         1.91623        0.302783    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68668618     iterations=    11 aa     0.938813E-01     1.09280         1.67517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38588570     iterations=    15 aa     0.798108       -0.297490        -2.19427    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68668618     iterations=     9 aa     0.857276        0.432902       -0.184517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46604128     iterations=    11 aa    -0.850322        0.215632        0.948443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47988564     iterations=    17 aa     -1.47898         1.51942       -0.134880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19042503     iterations=     6 aa     -1.41680        0.733388       -0.647603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34512920     iterations=     6 aa     -1.30519        0.458184E-01     1.38818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00074601     iterations=     9 aa      2.20708        0.478611E-01     1.90358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04950595     iterations=     8 aa     0.354498         1.27909       -0.911087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46604128     iterations=    11 aa    -0.951709       -0.597393         2.42690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11230504     iterations=     9 aa     0.310075        -1.88574         1.42564    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68668618     iterations=    13 aa     -1.55721        -1.54411        0.241571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17839448     iterations=     9 aa     -1.40236       -0.880663        -2.47723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47988564     iterations=    10 aa     -1.61152         1.37368       -0.243102E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92266474     iterations=    17 aa     -1.77657       -0.865927        0.604771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47988564     iterations=    11 aa     -1.50758         1.48974       -0.111793    
guidesymopt> BEST orientation guidesym value     -20.68668618     for aa     -1.557214675        -1.544108304        0.2415710222     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9612306     RMS=    0.5822122123E-02
guidesymcheck> mean and sd:         0.4915062580        0.3985080840 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0229874348        2.0229874348       -3.2858954350
guidesymcheck> mean and sd:         0.5079180119        0.4308703556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        2.2094867234        2.9686035292       -3.5536535868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49262 E=    -119.160299522003     steps=  112 RMS= 0.76704E-02 Markov E=    -119.961230555236     t=     2979.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49263 E=    -119.933663585723     steps=  161 RMS= 0.68466E-02 Markov E=    -119.961230555236     t=     2979.4
guidesymopt> initial guidesym value for identity orientation=    -19.85594629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33875371    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81932591     iterations=    18 aa     0.595560        0.947634        -2.35757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40328085     iterations=     9 aa     0.587416       -0.808396         2.41467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17713277     iterations=     9 aa     0.138202        -1.51844        0.974747E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17713277     iterations=    11 aa     0.849420        -1.33930        0.848083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59324602     iterations=    11 aa     -1.60690        -1.34573        0.215196E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33742765     iterations=     8 aa      1.28451       -0.271497         1.51139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70588158     iterations=    16 aa     0.677298        0.552647       -0.287766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17713277     iterations=    10 aa     -1.53485         1.00467         1.43541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70588158     iterations=    15 aa     0.844230        -2.38747         1.03488    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13517267     iterations=    18 aa     -2.16316         1.18031         1.44966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73583220     iterations=    10 aa     -1.23475        0.492357        -2.06715    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26424172     iterations=    11 aa      1.06654         1.87841         1.10051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00357848     iterations=    11 aa     -2.45736        0.690889        -1.73213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49430253     iterations=    12 aa     0.310434        -1.35053        -1.33001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49430253     iterations=    11 aa     -1.78593        0.615484        0.319271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70588158     iterations=    13 aa    -0.167796        -2.36226        0.677018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73583220     iterations=    10 aa     0.975983        -1.16853         2.55924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22849927     iterations=     8 aa      2.74189       -0.807866        0.142230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54739863     iterations=    11 aa      1.42340       -0.725442       -0.772440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50322769     iterations=     8 aa    -0.560477        -1.15282         2.90822    
guidesymopt> BEST orientation guidesym value     -20.81932591     for aa     0.5955596769        0.9476335133        -2.357571888     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9336636     RMS=    0.6846589501E-02
guidesymcheck> mean and sd:         0.4865280002        0.3975427476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8019558057        1.8019558057       -3.4990713030
guidesymcheck> mean and sd:         0.4801874262        0.3622579264 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49264 E=    -119.284134084086     steps=  143 RMS= 0.79483E-02 Markov E=    -119.933663585723     t=     2979.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49265 E=    -119.652779893864     steps=   98 RMS= 0.68001E-02 Markov E=    -119.933663585723     t=     2979.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49266 E=    -119.090675641140     steps=  125 RMS= 0.63410E-02 Markov E=    -119.933663585723     t=     2979.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49267 E=    -119.741358029108     steps=  121 RMS= 0.51149E-02 Markov E=    -119.933663585723     t=     2979.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49268 E=    -118.876300691127     steps=  121 RMS= 0.70277E-02 Markov E=    -119.933663585723     t=     2979.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49269 E=    -118.899029463716     steps=   79 RMS= 0.77391E-02 Markov E=    -119.933663585723     t=     2979.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49270 E=    -119.339060734264     steps=   63 RMS= 0.61715E-02 Markov E=    -119.933663585723     t=     2979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49271 E=    -119.841839666406     steps=  146 RMS= 0.62189E-02 Markov E=    -119.933663585723     t=     2979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49272 E=    -120.030458264462     steps=   98 RMS= 0.50579E-02 Markov E=    -119.933663585723     t=     2980.0
guidesymopt> initial guidesym value for identity orientation=    -20.14534524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77013384    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92574062     iterations=    12 aa     0.435442        -1.24845         2.00537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11088065     iterations=    10 aa      1.04924        -1.28991         1.49353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85979162     iterations=    11 aa     0.303543        -2.54135        0.915696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77013384     iterations=    11 aa    -0.616759       -0.948464        -2.14418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74903422     iterations=     9 aa     -2.19982       -0.944048         1.11953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41707858     iterations=    11 aa    -0.476274         1.23056        -1.54154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85979162     iterations=    14 aa     -2.33468       -0.499939       -0.464025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74903422     iterations=    18 aa     0.267136        -1.04462        -1.26746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74903422     iterations=    20 aa    -0.323329        -1.22106        -2.16201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74903422     iterations=    13 aa     -2.21529       -0.859790         1.08715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14072885     iterations=     5 aa     -1.17857        -2.22638       -0.449150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40310501     iterations=    14 aa      2.04642        0.549817        -1.86516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47490283     iterations=     8 aa     0.845677        -1.14611        -1.55470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85979162     iterations=    10 aa      2.42159        -1.87728         1.26758    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92574062     iterations=    14 aa     0.577663         2.04791        0.638458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13812606     iterations=     7 aa     0.544522         2.81831        0.966862E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11088065     iterations=    11 aa     0.759263E-01     1.68470        0.320730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85979162     iterations=    11 aa     -2.17375       -0.910996       -0.285828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64965331     iterations=    17 aa     -1.50579        -1.52026       -0.586384E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35977911     iterations=    11 aa     0.111590        0.246629        -1.29468    
guidesymopt> BEST orientation guidesym value     -20.92574062     for aa     0.4354423886        -1.248451098         2.005374773     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0304583     RMS=    0.5057889074E-02
guidesymcheck> mean and sd:         0.4749814155        0.3110071097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4349185471        1.4349185471       -2.8234887309
guidesymcheck> mean and sd:         0.4785406157        0.3237135728 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6618293443        2.3835098712       -2.9474566106
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49273 E=    -119.586441574422     steps=  109 RMS= 0.66963E-02 Markov E=    -120.030458264462     t=     2980.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49274 E=    -119.798619434653     steps=  170 RMS= 0.59872E-02 Markov E=    -120.030458264462     t=     2980.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49275 E=    -120.078923167232     steps=  115 RMS= 0.64129E-02 Markov E=    -120.030458264462     t=     2980.3
guidesymopt> initial guidesym value for identity orientation=    -19.97723496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73275789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63869351     iterations=    10 aa     -1.98193        0.944820        0.440163    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14030035     iterations=     9 aa      1.17622        -1.10084         1.15829    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98959387     iterations=     6 aa      1.28546        -1.86515       -0.482262E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27066051     iterations=    11 aa     0.161112        -1.40134        -2.60387    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73275789     iterations=    11 aa    -0.591270       -0.967677        0.360314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63869351     iterations=     5 aa    -0.482466E-01    -1.07904        -1.43204    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00300981     iterations=     8 aa     0.708715E-01    -2.57566        0.898050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19509828     iterations=     9 aa    -0.295594E-01   -0.323326        -1.77412    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00300981     iterations=    10 aa     0.210272        0.827526         1.37465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14568693     iterations=     7 aa    -0.262376        -2.10214        0.267345    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00300981     iterations=     9 aa     -1.81824         2.17324        -1.16450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14122399     iterations=     8 aa      1.37055        0.450572         1.09819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60910427     iterations=    12 aa     -1.21204         1.82393        0.102797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27066051     iterations=     8 aa     0.500138        -1.12354        -2.09600    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00300981     iterations=    10 aa     0.640254        0.451789        0.383557E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63869351     iterations=     8 aa    -0.536216        -1.10944        -2.14598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46802506     iterations=    15 aa     0.648768         1.49098         1.96191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17822910     iterations=     8 aa    -0.187900        0.165813       -0.787111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63869351     iterations=    12 aa     0.130933        -1.03133        -1.12364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14568693     iterations=     8 aa     0.482758        -2.12840        0.671000    
guidesymopt> BEST orientation guidesym value     -21.00300981     for aa     0.2102719845        0.8275264116         1.374653485     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0789232     RMS=    0.6412888991E-02
guidesymcheck> mean and sd:         0.4761233510        0.4128264580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.3588965563        2.3588965563       -2.8766651716
guidesymcheck> mean and sd:         0.4683422555        0.3524814580 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.5754131165        3.0680210365       -2.7757775290
      42        1.7146540234        3.2143606400       -3.2034909058
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49276 E=     -119.8176319123 steps=   76 RMS= 0.72880E-02                               t=     2980.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49277 E=     -119.8816713947 steps=   89 RMS= 0.72564E-02                               t=     2980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49278 E=    -118.993835133578     steps=   99 RMS= 0.64418E-02 Markov E=    -120.078923167232     t=     2980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49279 E=    -119.711770348488     steps=   68 RMS= 0.78875E-02 Markov E=    -120.078923167232     t=     2980.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49280 E=    -118.225527312424     steps=   99 RMS= 0.67348E-02 Markov E=    -120.078923167232     t=     2980.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49281 E=    -118.816108828283     steps=   64 RMS= 0.79783E-02 Markov E=    -120.078923167232     t=     2980.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49282 E=    -118.924463279189     steps=  109 RMS= 0.71294E-02 Markov E=    -120.078923167232     t=     2980.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49283 E=    -118.737842552916     steps=   89 RMS= 0.60480E-02 Markov E=    -120.078923167232     t=     2980.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49284 E=    -120.078016440066     steps=   93 RMS= 0.73353E-02 Markov E=    -120.078923167232     t=     2980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49285 E=    -119.605229930922     steps=   89 RMS= 0.77606E-02 Markov E=    -120.078016440066     t=     2980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49286 E=    -118.870028123076     steps=  158 RMS= 0.70200E-02 Markov E=    -120.078016440066     t=     2980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49287 E=    -119.789844723840     steps=   87 RMS= 0.59226E-02 Markov E=    -120.078016440066     t=     2981.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49288 E=    -119.564724063749     steps=  112 RMS= 0.63057E-02 Markov E=    -120.078016440066     t=     2981.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49289 E=    -120.060340261499     steps=   80 RMS= 0.69689E-02 Markov E=    -120.078016440066     t=     2981.1
guidesymopt> initial guidesym value for identity orientation=    -19.93218924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27920439    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30947780     iterations=    10 aa      2.10265        -1.81562       -0.908652    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62652790     iterations=     7 aa      1.31977        -1.61069       -0.195185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04155806     iterations=    14 aa     -2.86064       -0.111861        0.713350    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92309860     iterations=    11 aa      1.85802        -1.38290       -0.660261E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01782275     iterations=    11 aa     0.120977        0.870007         1.58478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16534439     iterations=     8 aa     0.531743        -1.48289        0.564544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16534439     iterations=     8 aa      1.03072         1.33491       -0.989586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60033113     iterations=    11 aa    -0.179987         1.03157         1.62208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69911592     iterations=    20 aa     -1.30728        0.289620        -1.84513    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01782275     iterations=    12 aa     -2.23659       -0.790709       -0.244846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98262210     iterations=     7 aa      1.47944        0.988798       -0.999214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04155806     iterations=    10 aa     0.382670       -0.375672        0.738142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69911592     iterations=    26 aa    -0.951453       -0.622743       -0.457474    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01782275     iterations=    10 aa     0.708516        0.339294       -0.276799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52603196     iterations=    10 aa     0.749392       -0.660424       -0.201719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92309860     iterations=    10 aa    -0.261395        0.855024        -1.31281    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01782275     iterations=    13 aa    -0.259763        -2.51049        0.799663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52603196     iterations=     8 aa     -2.24288       -0.618760        0.977295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52603196     iterations=     9 aa     -2.10490        0.543901        0.416182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19340106     iterations=     6 aa    -0.604067        0.437331E-01    0.374230    
guidesymopt> BEST orientation guidesym value     -21.01782275     for aa    -0.2597626222        -2.510487455        0.7996633885     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0603403     RMS=    0.6968853977E-02
guidesymcheck> mean and sd:         0.4612949822        0.3551851044 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5286821524        1.5286821524       -2.7483680433
      42        1.5392928593        1.5392928593       -3.1133648000
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49290 E=     -119.2889211995 steps=   70 RMS= 0.70350E-02                               t=     2981.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49291 E=     -119.4498697786 steps=   53 RMS= 0.50899E-02                               t=     2981.2
guidesymcheck> mean and sd:         0.4734136532        0.4129467566 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.3534819363        3.6465368794       -2.7291994583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49292 E=    -119.210554459549     steps=  115 RMS= 0.71536E-02 Markov E=    -120.060340261499     t=     2981.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49293 E=    -120.009880329961     steps=   97 RMS= 0.76704E-02 Markov E=    -120.060340261499     t=     2981.3
guidesymopt> initial guidesym value for identity orientation=    -20.05207141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90712107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23956374     iterations=    11 aa    -0.238862       -0.420503        -1.60677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47497117     iterations=    10 aa      1.91031        -1.58670        -1.47747    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90712107     iterations=     9 aa     0.250524        0.748487         1.05458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36417892     iterations=     9 aa     0.118711E-01     1.07110        0.635000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78590495     iterations=    18 aa     0.714704         1.86187        0.370803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23956374     iterations=    11 aa     0.149653       -0.405667        0.103593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47497117     iterations=     6 aa     -1.50860         2.18142         1.62495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76813612     iterations=     9 aa    -0.124104         1.01160         1.51225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36417892     iterations=    12 aa      2.37109        -1.16045         1.52417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60085823     iterations=    21 aa    -0.512260E-02    -1.10798        -1.71491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64639280     iterations=     7 aa      1.39191       -0.235902       -0.287002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11263936     iterations=     7 aa    -0.490598        -1.44701       -0.276074E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60085823     iterations=    12 aa     0.559209       -0.802654       -0.602422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60085823     iterations=     8 aa     -1.03747         1.96913       -0.506062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12764694     iterations=     7 aa      1.39423         2.14123       -0.666447    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90712107     iterations=    13 aa     0.842790       -0.375994        -2.09979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58681444     iterations=    22 aa    -0.115864        -1.00675       -0.971131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64639280     iterations=    11 aa    -0.637789        -2.03995         1.72538    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90712107     iterations=    17 aa     -1.83243        -1.53532        0.403689E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90712107     iterations=    17 aa     0.751905        0.189671       -0.848609    
guidesymopt> BEST orientation guidesym value     -20.90712107     for aa     0.8427899060       -0.3759943673        -2.099793448     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0098803     RMS=    0.7670406990E-02
guidesymcheck> mean and sd:         0.5051549331        0.4497447950 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2648396235        2.2648396235       -2.8719337610
guidesymcheck> mean and sd:         0.4742449069        0.3900189682 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7428298422        3.3846723695       -2.8492192432
      55        2.0238436426        3.7346843312       -3.5586354823
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49294 E=     -119.3651557799 steps=   68 RMS= 0.60719E-02                               t=     2981.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49295 E=     -119.3448489842 steps=   76 RMS= 0.78796E-02                               t=     2981.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49296 E=    -119.810516694487     steps=   96 RMS= 0.79999E-02 Markov E=    -120.009880329961     t=     2981.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49297 E=    -118.692810826084     steps=  116 RMS= 0.47583E-02 Markov E=    -120.009880329961     t=     2981.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49298 E=    -120.010410563223     steps=   69 RMS= 0.64146E-02 Markov E=    -120.009880329961     t=     2981.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49299 E=    -118.272132278927     steps=   99 RMS= 0.61159E-02 Markov E=    -120.010410563223     t=     2981.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49300 E=    -119.717730449754     steps=  117 RMS= 0.75024E-02 Markov E=    -120.010410563223     t=     2981.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49301 E=    -120.098297443204     steps=  103 RMS= 0.76208E-02 Markov E=    -120.010410563223     t=     2981.8
guidesymopt> initial guidesym value for identity orientation=    -20.13492272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21582499    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90990074     iterations=    11 aa    -0.620981         2.14633       -0.474208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85914344     iterations=    11 aa     -1.28123       -0.209347        -1.35601    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03050341     iterations=    16 aa      1.77738         2.39154         1.28886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80489783     iterations=     7 aa     -1.43475        0.733656         2.57717    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03050341     iterations=    13 aa    -0.213518E-01    -2.46233       -0.777323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78364397     iterations=     9 aa     -1.60479         1.62568       -0.151055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46031438     iterations=    17 aa      1.69991        -1.03394         1.79287    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03050341     iterations=    16 aa     -1.83825        -2.15576        -1.23355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61045876     iterations=    11 aa      2.51549        -1.55524        0.327112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75724376     iterations=    12 aa      1.00365       -0.552711        0.559531    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05119217     iterations=    11 aa     0.863211        0.106836E-01    -1.27356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81742591     iterations=    11 aa     -1.60103         1.22594        0.451857    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78364397     iterations=    11 aa     0.832338       -0.275259        0.614577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04410974     iterations=    11 aa     0.436532         1.01216        -2.52998    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49220123     iterations=    16 aa    -0.654518        -1.46064         2.47247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78364397     iterations=    15 aa     0.931369        0.510252E-01     1.31059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71324125     iterations=    20 aa     -1.66320        0.397009       -0.334244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71324125     iterations=     7 aa     0.689010        -1.60975        -1.82196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80489783     iterations=     6 aa      1.81899        -1.59978         1.44039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04410974     iterations=    18 aa      2.26394         1.33051         1.02014    
guidesymopt> BEST orientation guidesym value     -21.05119217     for aa     0.8632105205        0.1068363256E-01    -1.273560613     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0982974     RMS=    0.7620822194E-02
guidesymcheck> mean and sd:         0.4958189397        0.4000324167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9340025701        1.9340025701       -2.8266825256
guidesymcheck> mean and sd:         0.4514459950        0.3414266217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6011045643        2.9079389811       -3.6658264612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49302 E=    -120.045379395970     steps=   96 RMS= 0.71636E-02 Markov E=    -120.098297443204     t=     2981.9
guidesymopt> initial guidesym value for identity orientation=    -20.15306549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38278516    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76978116     iterations=    13 aa     0.253704        -1.09576         1.70740    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88752329     iterations=    17 aa      2.17066         1.66325         1.15150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24546877     iterations=    18 aa     0.220498        -2.14654        -1.73326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76978116     iterations=    13 aa      1.79461         1.23621       -0.293384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49831546     iterations=     9 aa     0.102853        0.264420         2.24222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76978116     iterations=    12 aa     -1.16003        0.362094        -2.09734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17362404     iterations=     7 aa    -0.938141        0.551054         2.17103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09049227     iterations=    15 aa     -1.26365        -1.59100        -1.81455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54879663     iterations=    14 aa     -2.20891        -1.05562         1.70819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76978116     iterations=    28 aa      2.17600        -1.62916        -1.44168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26579489     iterations=    12 aa    -0.423204       -0.452235         2.27278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24581291     iterations=     7 aa      1.35170        -1.67902        -2.27462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64334162     iterations=    17 aa     0.902102         2.33634        -1.38530    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99354106     iterations=    13 aa      1.07246       -0.691421        -2.12119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88752329     iterations=    19 aa    -0.911024       -0.448988         2.15092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29950232     iterations=     7 aa      1.94368        0.908439        0.874734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54879663     iterations=     9 aa     -2.20839       -0.309641         1.41915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55376610     iterations=    10 aa    -0.754320       -0.237092        -1.29980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38278516     iterations=    16 aa     0.642243E-01    0.160064        -1.87298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65137322     iterations=     9 aa    -0.936783         1.77775        -1.50732    
guidesymopt> BEST orientation guidesym value     -20.99354106     for aa      1.072455600       -0.6914209379        -2.121194415     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0453794     RMS=    0.7163587011E-02
guidesymcheck> mean and sd:         0.4334961077        0.2992015649 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4630852048        0.3889538467 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.8228380517        2.7708326088       -3.2671528038
      35        2.0438194357        2.8144412791       -2.5487066437
guidesymcheck> suggest replacing atom       35 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49303 E=     -120.3748918612 steps=  139 RMS= 0.68456E-02                               t=     2982.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49304 E=     -119.9810398762 steps=   45 RMS= 0.51715E-02                               t=     2982.0
guidesymcheck> new minimum improves the energy from     -120.0453794     to     -120.3748919    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49305 E=    -119.038593778419     steps=   84 RMS= 0.75744E-02 Markov E=    -120.374891861228     t=     2982.0
guidesymopt> initial guidesym value for identity orientation=    -19.99620494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14601474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21512498     iterations=     7 aa    -0.735855        0.555072        -1.25008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58623048     iterations=    13 aa     -2.02449         1.89489         1.24974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28843024     iterations=    16 aa      1.40109       -0.242375       -0.255681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14601474     iterations=    14 aa      1.17894       -0.173761E-01    -1.53744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11361566     iterations=    15 aa    -0.337040         2.18708         1.79135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28843024     iterations=    10 aa    -0.734242         1.94416        -1.65542    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07818139     iterations=     9 aa    -0.293959        -1.21088         1.44522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63593828     iterations=    13 aa     -1.23513         1.95533       -0.344958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17776164     iterations=    14 aa    -0.952484         1.62702       -0.910617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15927547     iterations=     9 aa     0.789515         1.41415       -0.982384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41954996     iterations=     8 aa     -2.14522       -0.663319         1.03150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10599109     iterations=    15 aa      1.87713        -1.89072        0.644401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44310009     iterations=    17 aa     -2.29365        0.736329        0.866335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17776164     iterations=    10 aa     -1.68195        0.609029        0.696715E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41954996     iterations=    13 aa     -1.86330        0.894496        0.157624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28843024     iterations=    10 aa      1.36021       -0.462946       -0.513822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34698451     iterations=    12 aa      1.97843         1.13969         1.74086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17776164     iterations=     8 aa      1.10094       -0.805712       -0.396934    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14601474     iterations=    12 aa     0.642453        0.832545        0.129023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58623048     iterations=    13 aa      1.03461       -0.772416         2.84361    
guidesymopt> BEST orientation guidesym value     -21.14601474     for aa     0.6424531276        0.8325445296        0.1290226860     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3748919     RMS=    0.7574388736E-02
guidesymcheck> mean and sd:         0.4080294664        0.3079324904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.3569003949        1.3569003949       -3.1011121928
guidesymcheck> mean and sd:         0.3912249012        0.2792258895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4681636618        2.3507642048       -2.8879604652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49306 E=    -119.440145885914     steps=  105 RMS= 0.76793E-02 Markov E=    -120.374891861228     t=     2982.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49307 E=    -120.200063274188     steps=   82 RMS= 0.70852E-02 Markov E=    -120.374891861228     t=     2982.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49308 E=    -120.178426318993     steps=   71 RMS= 0.68736E-02 Markov E=    -120.374891861228     t=     2982.2
guidesymopt> initial guidesym value for identity orientation=    -20.03854043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96331254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44795816     iterations=    10 aa      1.23353       -0.407085         1.13781    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18144135     iterations=     8 aa    -0.999311        -1.06151        -1.48879    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96331254     iterations=     7 aa    -0.817012        0.281136        0.824127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64117434     iterations=    18 aa     0.378785         1.01400         1.26447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39830810     iterations=    11 aa     -1.70520       -0.100259        0.101647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44795816     iterations=    13 aa     -1.29414         1.43026        0.187611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18144135     iterations=    11 aa     -2.00293        0.740860         1.43255    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04135616     iterations=    17 aa     -2.30590        0.497008        -1.19420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35471239     iterations=    15 aa      1.02117        -1.75636        0.228141E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75910533     iterations=    12 aa     0.456367       -0.720283       -0.615435    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04135616     iterations=    15 aa    -0.418619        -2.11288        0.631595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07670820     iterations=    10 aa      1.99217        -2.06311        0.316625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22420894     iterations=     6 aa     0.318876        -1.58195        0.899843E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04135616     iterations=    16 aa    -0.173535         1.17290         1.56227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39830810     iterations=     8 aa      1.40457        0.350897        0.417676    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04135616     iterations=    17 aa     0.407815        0.990053        0.604305    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04135616     iterations=    11 aa     -1.97792       -0.810065       -0.548227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43242740     iterations=     7 aa      1.74496        0.865378       -0.892808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43712326     iterations=    22 aa      2.58203        -1.24704       -0.998286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40559642     iterations=    14 aa    -0.983913        0.763032E-02    -1.80210    
guidesymopt> BEST orientation guidesym value     -21.04135616     for aa    -0.1735354872         1.172904762         1.562265439     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1784263     RMS=    0.6873638415E-02
guidesymcheck> mean and sd:         0.4262835537        0.3598818843 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5314429228        1.5314429228       -3.4222008800
       7        1.7873268061        1.7873268061       -3.5858571885
guidesymcheck> suggest replacing atom        7 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49309 E=     -120.1446875764 steps=  124 RMS= 0.55735E-02                               t=     2982.3
guidesymcheck> suggest replacing atom       42 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49310 E=     -120.1786613723 steps=   31 RMS= 0.66525E-02                               t=     2982.3
guidesymcheck> mean and sd:         0.4153679305        0.3495787986 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4966089333        2.3610269173       -2.8634573223
      42        2.0158270128        3.5472699357       -3.4263012623
guidesymcheck> suggest replacing atom       42 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49311 E=     -119.4619079068 steps=   50 RMS= 0.73696E-02                               t=     2982.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49312 E=     -119.0932200527 steps=   49 RMS= 0.74136E-02                               t=     2982.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49313 E=    -119.423081462819     steps=   99 RMS= 0.75513E-02 Markov E=    -120.178426318993     t=     2982.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49314 E=    -119.244144644561     steps=   97 RMS= 0.72992E-02 Markov E=    -120.178426318993     t=     2982.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49315 E=    -118.106818938408     steps=   84 RMS= 0.52615E-02 Markov E=    -120.178426318993     t=     2982.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49316 E=    -120.004103346251     steps=  133 RMS= 0.72577E-02 Markov E=    -120.178426318993     t=     2982.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49317 E=    -119.732475104781     steps=   73 RMS= 0.73512E-02 Markov E=    -120.178426318993     t=     2982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49318 E=    -120.178742026641     steps=   57 RMS= 0.65345E-02 Markov E=    -120.178426318993     t=     2982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49319 E=    -119.425233609222     steps=   80 RMS= 0.63742E-02 Markov E=    -120.178742026641     t=     2982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49320 E=    -119.693480880433     steps=  124 RMS= 0.68397E-02 Markov E=    -120.178742026641     t=     2982.8
guidesymopt> initial guidesym value for identity orientation=    -20.05024361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24426309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84575868     iterations=     8 aa     0.372277        -1.72907        0.530184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33958972     iterations=    15 aa    -0.519350        -1.08668        -2.57235    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47624157     iterations=    10 aa     0.436684        0.774682        0.987209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16228874     iterations=     8 aa    -0.254985        0.542665         2.53791    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71416008     iterations=     9 aa    -0.729084        0.374669        0.662722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82164003     iterations=     8 aa      1.45629       -0.727032       -0.479237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10094321     iterations=     9 aa     0.108500        -2.01582       -0.297947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47624157     iterations=     7 aa     0.186318        0.936138         1.57427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97673537     iterations=     9 aa    -0.562075         2.07458        -2.07664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03328427     iterations=    10 aa     -1.30942       -0.192230       -0.884686    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71416008     iterations=    13 aa    -0.303699        0.762989       -0.692465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97673537     iterations=    14 aa      1.54603        0.299942E-01   -0.214711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24426309     iterations=    11 aa     0.160367       -0.775462         1.66515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16228874     iterations=     9 aa     0.352806        0.275240       -0.995866E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51680578     iterations=    10 aa     -1.52112        -1.81680       -0.669149E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93983755     iterations=     7 aa     -1.64617        -1.35306        0.829707    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93214431     iterations=     5 aa     -1.78599        0.827267       -0.408903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01945223     iterations=     9 aa     -1.99085        0.345527         1.85781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06636819     iterations=     9 aa     0.887696       -0.810228        0.410811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06636819     iterations=     7 aa     -2.24780       -0.851191         1.58551    
guidesymopt> BEST orientation guidesym value     -20.71416008     for aa    -0.3036992844        0.7629885428       -0.6924653715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6934809     RMS=    0.6839661137E-02
guidesymcheck> mean and sd:         0.4753230583        0.4435630902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9482858547        1.9482858547       -3.0839418297
guidesymcheck> mean and sd:         0.4448613376        0.3743856756 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49321 E=    -118.803672905761     steps=  100 RMS= 0.61488E-02 Markov E=    -119.693480880433     t=     2982.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49322 E=    -119.423567641992     steps=  151 RMS= 0.67243E-02 Markov E=    -119.693480880433     t=     2983.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49323 E=    -119.698235121295     steps=   85 RMS= 0.67479E-02 Markov E=    -119.693480880433     t=     2983.0
guidesymopt> initial guidesym value for identity orientation=    -20.07139601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37803761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79625188     iterations=    11 aa     0.171859        -2.37718       -0.703629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46326682     iterations=    13 aa    -0.695553       -0.158627       -0.582940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10576629     iterations=    11 aa     -2.09851        0.794872         1.96224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01424289     iterations=    14 aa      1.25744        0.664002        0.908900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32226560     iterations=    15 aa     0.136913        0.840101E-01    -1.48385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37803761     iterations=    26 aa     -1.08592        0.277571E-01    -1.50248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00996459     iterations=    14 aa     -2.39300        -1.00430        0.247124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26827352     iterations=     6 aa     -1.44525        -1.81630        -1.75994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45749808     iterations=    25 aa     -2.38707       -0.615146E-01   -0.511694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45749808     iterations=    10 aa     -1.94847        -1.27632        0.327900E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13805403     iterations=    11 aa     0.800618        -1.34131        0.680558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05805465     iterations=    11 aa     0.229472       -0.867433E-01     1.66247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46326682     iterations=     8 aa     0.626688         2.49083        0.672780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45749808     iterations=     9 aa     0.367152        -2.60384         1.03882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37803761     iterations=    11 aa     -1.07963         2.27658         1.25306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44351407     iterations=    13 aa    -0.367869       -0.912033        -2.14744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13805403     iterations=    11 aa      1.95770        0.684616        -1.92622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45749808     iterations=     8 aa     0.693861        -2.60607         1.11276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06600734     iterations=    10 aa     -1.44227        0.232484        0.108369    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10478296     iterations=    10 aa     -1.92814         1.17177         1.21099    
guidesymopt> BEST orientation guidesym value     -20.79625188     for aa     0.1718591722        -2.377175823       -0.7036285662     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6982351     RMS=    0.6747859424E-02
guidesymcheck> mean and sd:         0.4437135114        0.3853331213 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4810217718        0.4518705737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0749777177        3.5358037753       -3.4877548685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49324 E=    -118.853697563059     steps=   78 RMS= 0.74047E-02 Markov E=    -119.698235121295     t=     2983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49325 E=    -119.409712131898     steps=   91 RMS= 0.55650E-02 Markov E=    -119.698235121295     t=     2983.2
guidesymopt> initial guidesym value for identity orientation=    -20.32358027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80807164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75680287     iterations=    16 aa     0.104167       -0.908096       -0.758985    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10385683     iterations=     8 aa    -0.284460        0.641751        0.720916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48565074     iterations=    11 aa     -2.10427        -1.40005        -1.65135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30424368     iterations=    12 aa      1.59195        0.426577E-01   -0.876403E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42539665     iterations=    10 aa     -1.40451         1.20314       -0.910284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42179740     iterations=    13 aa      2.21651         1.72517        0.497118E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36875547     iterations=     9 aa      1.80003        0.543503        -2.38151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42539665     iterations=    16 aa     -1.32747         1.32223        -1.01357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55111604     iterations=     9 aa     0.950114         1.64858       -0.172011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75680287     iterations=    14 aa     -1.09815       -0.715861        -2.74315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66755111     iterations=    13 aa    -0.807097        0.194700        -1.50960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25510304     iterations=     6 aa     0.615913E-01     2.11066        -1.51998    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15132389     iterations=    11 aa      1.08900       -0.979540        0.702339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66755111     iterations=    11 aa    -0.806791        0.183278        -1.48454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36033280     iterations=    12 aa      1.44044         1.03814        -1.11152    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80807164     iterations=    10 aa     -2.28379       -0.645433       -0.261728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66755111     iterations=    15 aa      1.05157         2.22517        0.522074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50624686     iterations=     9 aa     0.185912E-01    0.120496       -0.139430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62033802     iterations=    15 aa     -1.27833        0.691319        -2.48247    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00873794     iterations=    12 aa      2.44243        0.575034E-01    0.818275    
guidesymopt> BEST orientation guidesym value     -21.00873794     for aa      2.442430567        0.5750338340E-01    0.8182748198     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4097121     RMS=    0.5564997973E-02
guidesymcheck> mean and sd:         0.4982561781        0.5959096743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        4.2320757606        4.2320757606       -3.0086584304
guidesymcheck> mean and sd:         0.4628602650        0.4222475547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7482458484        2.8474160772       -3.5200695414
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49326 E=    -118.760215891615     steps=   87 RMS= 0.76210E-02 Markov E=    -119.409712131898     t=     2983.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49327 E=    -119.310014664567     steps=  158 RMS= 0.51843E-02 Markov E=    -119.409712131898     t=     2983.3
guidesymopt> initial guidesym value for identity orientation=    -19.90260573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13204501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32108064     iterations=    11 aa     -2.20930        0.136645         1.08611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24170428     iterations=    13 aa      2.14339       -0.231019E-01    -1.95655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06844915     iterations=     9 aa    -0.406433         3.05140        0.544568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35035013     iterations=    16 aa     0.944062        0.147179        -1.34260    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13204501     iterations=    10 aa    -0.961819       -0.744408         2.69126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85132133     iterations=    12 aa      1.12691       -0.864822        0.660632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83896172     iterations=     8 aa      1.94028        0.503701        0.123470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99717665     iterations=     8 aa      2.22279        0.480653         2.34194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04721335     iterations=    14 aa     0.942884E-01    0.749404E-01    -1.98267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32108064     iterations=    12 aa     -1.60763         1.25689        0.373105    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13204501     iterations=    15 aa     0.892577        0.900201        -2.81905    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13204501     iterations=    12 aa      1.37017        -1.84736       -0.127607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24170428     iterations=    14 aa     0.728338        -1.41405         1.05581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04721335     iterations=    16 aa     -1.55921         2.83346       -0.655676E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30027481     iterations=    15 aa     0.494635        0.973330        0.407259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32108064     iterations=    15 aa     0.273264        -1.11176       -0.660646    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13204501     iterations=    11 aa    -0.954775       -0.783228         2.73953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96261627     iterations=    10 aa     -2.06274        0.611680E-01   -0.271491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56226688     iterations=    15 aa     0.988789        0.992888         2.82376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30532437     iterations=    14 aa     0.316770        -1.20412         2.39125    
guidesymopt> BEST orientation guidesym value     -21.13204501     for aa    -0.9547747637       -0.7832279245         2.739532199     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3100147     RMS=    0.5184325368E-02
guidesymcheck> mean and sd:         0.3896569501        0.3528471827 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7052936211        1.7052936211       -3.5163622834
guidesymcheck> mean and sd:         0.4001320316        0.3499220217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4622079149        2.4721977463       -3.3406903979
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49328 E=    -119.260968900775     steps=   70 RMS= 0.50825E-02 Markov E=    -119.310014664567     t=     2983.4
guidesymopt> initial guidesym value for identity orientation=    -19.64085691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35846518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28172192     iterations=    20 aa      2.34924       -0.654894       -0.887687    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47076000     iterations=    22 aa     -1.04042       -0.468706         2.32699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84849010     iterations=    15 aa      1.64906        0.299775        0.119040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95199988     iterations=    19 aa     -1.32458         1.17177       -0.837248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81849841     iterations=     8 aa     0.121118        0.252834         1.16249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76757796     iterations=     8 aa     0.108845       -0.336206        -1.68476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28698042     iterations=    11 aa      2.25882        0.158656       -0.553465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35846518     iterations=    14 aa      1.01032       -0.648575        -2.59184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96614024     iterations=    10 aa      2.15256       -0.103000        -1.88136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82379425     iterations=    12 aa     -1.45392       -0.810551       -0.957573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32124260     iterations=    39 aa     0.398661       -0.800287       -0.552474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78864413     iterations=     7 aa     0.412983        0.590279         2.02450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03661984     iterations=     7 aa     -1.44068       -0.538627        -2.85106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82043842     iterations=    12 aa    -0.751081         1.16044         1.38743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96614024     iterations=     9 aa    -0.799727         1.61593         1.06054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28172192     iterations=    16 aa    -0.441104         2.51713         1.08817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95199988     iterations=    11 aa     0.880360        -1.33044        -1.33184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29156526     iterations=    16 aa     0.359070         1.13434         1.23123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80144945     iterations=    10 aa     -2.22822         1.26701        0.936523E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.47076000     iterations=    15 aa     -1.01532       -0.151344         1.83573    
guidesymopt> BEST orientation guidesym value     -20.47076000     for aa     -1.040420009       -0.4687060394         2.326994276     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2609689     RMS=    0.5082489896E-02
guidesymcheck> mean and sd:         0.4724571645        0.3807972519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7818075029        1.7818075029       -3.4230319333
guidesymcheck> mean and sd:         0.4784599141        0.3759268103 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49329 E=    -119.800453453827     steps=   98 RMS= 0.71806E-02 Markov E=    -119.260968900775     t=     2983.5
guidesymopt> initial guidesym value for identity orientation=    -19.95866976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05182175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15819528     iterations=    10 aa      1.68875        -2.02664        -1.73650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15819528     iterations=     8 aa      2.12096       -0.719902        -1.26946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99429672     iterations=    11 aa     -1.33095        0.709334       -0.983276    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46325071     iterations=     9 aa     -1.48494        -2.27648        -1.16812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01434067     iterations=    15 aa     0.221660        0.161591         2.10063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04939294     iterations=    16 aa      1.83355       -0.919825       -0.400488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98495875     iterations=    10 aa    -0.881083       -0.578666        -1.25122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30118523     iterations=    15 aa     -1.27417        -1.94436        -1.55605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30118523     iterations=     9 aa     -1.45174       -0.676452         2.21180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92272450     iterations=    17 aa     0.518676E-01    0.698992       -0.213265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35173958     iterations=    16 aa     0.142054        -1.10504         1.58920    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46325071     iterations=     8 aa      1.31673        -1.90526       -0.162282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35173958     iterations=    22 aa      2.30887        -1.02477        -1.28579    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50879520     iterations=    18 aa     0.421943       -0.989306       -0.779990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15262705     iterations=    17 aa     -1.44770        -1.39688       -0.433055    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50879520     iterations=    12 aa     0.354692        -1.02710       -0.907048    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50879520     iterations=    11 aa     -2.01858        -1.63525         1.47865    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50879520     iterations=    15 aa     -1.56139         1.39911        0.740522E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46325071     iterations=     9 aa    -0.707643        0.450287        0.451644    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30118523     iterations=    11 aa    -0.283578         1.23055       -0.801540    
guidesymopt> BEST orientation guidesym value     -20.50879520     for aa     0.4219433493       -0.9893059632       -0.7799901973     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.8004535     RMS=    0.7180575538E-02
guidesymcheck> mean and sd:         0.4696212532        0.3508276382 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4505795406        0.3112162445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49330 E=    -118.994526814240     steps=  103 RMS= 0.75653E-02 Markov E=    -119.800453453827     t=     2983.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49331 E=    -119.890568296574     steps=   77 RMS= 0.73181E-02 Markov E=    -119.800453453827     t=     2983.6
guidesymopt> initial guidesym value for identity orientation=    -19.83491902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36169594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19348273     iterations=    10 aa     0.390680        -1.93923       -0.624434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77795863     iterations=     8 aa     0.402966         1.23137       -0.753070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81350576     iterations=    11 aa     0.582292        0.258338         1.04564    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36169594     iterations=    15 aa     -1.14079        0.678861        -2.42547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68877522     iterations=    11 aa     -1.38793        0.265716        0.281044E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91752010     iterations=    10 aa     0.224767        -1.78117        0.473860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35168448     iterations=    23 aa     -1.40878        -2.29687        -1.15049    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46997607     iterations=    10 aa      1.19458         2.24052        -1.40207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85528988     iterations=    11 aa      1.32364         1.18058        -1.40830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39473865     iterations=    17 aa      1.22355       -0.474293        -2.05790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36169594     iterations=    16 aa    -0.714988       -0.674435       -0.117298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36169594     iterations=    16 aa     -1.04797         1.14153        -2.88866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91752010     iterations=    18 aa     0.198916E-01    -1.78101        0.309755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84686735     iterations=    15 aa    -0.625608       -0.996728       -0.393511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19348273     iterations=    13 aa      2.18566        0.639607         1.46724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91752010     iterations=    14 aa     0.173356        -1.78277        0.432950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91752010     iterations=    14 aa    -0.180565E-01     1.38004        0.362142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81145111     iterations=     6 aa     -1.29231         1.54876        -1.42102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39473865     iterations=    15 aa     0.836113        0.653821       -0.232060    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46997607     iterations=    12 aa      1.17016        0.312645         1.78628    
guidesymopt> BEST orientation guidesym value     -20.46997607     for aa      1.194582578         2.240515459        -1.402068664     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8905683     RMS=    0.7318110726E-02
guidesymcheck> mean and sd:         0.4554261489        0.3084194367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4629238909        0.3281240741 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49332 E=    -119.643709954147     steps=   71 RMS= 0.69302E-02 Markov E=    -119.890568296574     t=     2983.7
guidesymopt> initial guidesym value for identity orientation=    -19.76122726    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42754970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77717434     iterations=     9 aa     0.590987        0.368709         1.46937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33656710     iterations=    19 aa      1.75012        -1.47624        0.127686    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57995437     iterations=    12 aa     0.933824        0.552543E-01    -1.49918    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38694703     iterations=    17 aa    -0.954599        -1.85024        0.411940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97395903     iterations=    10 aa      1.05936        0.769017        -1.17994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99852993     iterations=    14 aa    -0.310552         1.33950        -1.93899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84788247     iterations=    12 aa    -0.973056        -3.12996       -0.239196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86816854     iterations=     8 aa     0.165316        -2.44935        -1.14298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41691369     iterations=    12 aa     0.839945        0.989405         2.50731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12239335     iterations=    22 aa      1.20152         1.76321        0.552462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88023669     iterations=    12 aa     -1.20765        -1.30066        -1.28184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87849424     iterations=    10 aa     -2.65700        -1.62162        0.303448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93106733     iterations=    14 aa    -0.655807        -1.80563         1.76296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42754970     iterations=     7 aa      2.37925       -0.531301       -0.939281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77679677     iterations=    10 aa      1.61629        0.398031        -2.36459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87849424     iterations=    11 aa     0.157496E-01   -0.204159        -1.08312    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60643970     iterations=    15 aa     0.727348         2.31856        -1.19455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43276816     iterations=    15 aa    -0.112957        -1.08582         1.21368    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77679677     iterations=     7 aa      1.15621        -1.62149        0.700949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77717434     iterations=     8 aa     -2.47081        0.435727        0.246791E-01
guidesymopt> BEST orientation guidesym value     -20.60643970     for aa     0.7273476012         2.318562906        -1.194551083     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6437100     RMS=    0.6930192608E-02
guidesymcheck> mean and sd:         0.4782423537        0.3478894631 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648186627        0.3330807327 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49333 E=    -119.795791598523     steps=   73 RMS= 0.75837E-02 Markov E=    -119.643709954147     t=     2983.8
guidesymopt> initial guidesym value for identity orientation=    -19.74212761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58047763    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66138953     iterations=     7 aa     0.348750E-01     1.06168        -2.71705    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74712983     iterations=     8 aa      1.13269         1.11871       -0.770585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41451135     iterations=    15 aa    -0.349695        -2.43713       -0.866325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43891280     iterations=    12 aa      2.34863       -0.639271       -0.971288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05423330     iterations=    17 aa     -1.06495        0.237839        0.706977E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19960811     iterations=    15 aa     -2.18535        0.685391        -1.21771    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58047763     iterations=    21 aa      1.01380         1.30759         2.93109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90873283     iterations=    15 aa      1.01956        -1.43895        -1.50842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41451135     iterations=    17 aa    -0.947527        0.244907E-01     1.49932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99661549     iterations=     9 aa     0.662616       -0.560849        -2.14851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05423330     iterations=    12 aa    -0.292910         1.28081        -1.91641    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58047763     iterations=     7 aa      2.08021         1.85667        -1.55868    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58047763     iterations=    17 aa      1.14104        0.681396E-01     1.53093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70349005     iterations=     9 aa     0.256574       -0.526582        0.174744E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78063096     iterations=    13 aa     0.675396         1.45379       -0.852792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70349005     iterations=    18 aa     0.738746        0.321301E-01     2.25769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41451135     iterations=     9 aa    -0.920839        0.106708         1.33406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41451135     iterations=    21 aa    -0.616725        0.591702        0.121421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51229312     iterations=    14 aa     -1.51334        -2.20685       -0.407650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43891280     iterations=    12 aa     -2.12485         2.01371         1.42655    
guidesymopt> BEST orientation guidesym value     -20.58047763     for aa      1.104808542       -0.7442785662E-01     1.305452170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7957916     RMS=    0.7583743594E-02
guidesymcheck> mean and sd:         0.4638250562        0.3325308798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4646802099        0.3276936266 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49334 E=    -119.374568686132     steps=   87 RMS= 0.57771E-02 Markov E=    -119.795791598523     t=     2983.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49335 E=    -118.628092021718     steps=  108 RMS= 0.74140E-02 Markov E=    -119.795791598523     t=     2983.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49336 E=    -120.382637064432     steps=  100 RMS= 0.59239E-02 Markov E=    -119.795791598523     t=     2984.0
guidesymopt> initial guidesym value for identity orientation=    -19.90309771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81400708    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07007240     iterations=     9 aa     0.618387       -0.156779       -0.399983E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31228657     iterations=    13 aa    -0.668237E-01     1.21767         2.10819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81400708     iterations=     8 aa      1.09020       -0.892215E-01     1.27967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07007240     iterations=     9 aa    -0.239152         2.80258       -0.883808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11125484     iterations=    15 aa      1.43207        0.660425        0.582569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31228657     iterations=    11 aa     -2.09396       -0.575044       -0.217444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23679868     iterations=     9 aa     0.592255E-01   -0.261402         2.55449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15403325     iterations=    10 aa     -2.81504        0.792037        0.246674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67010826     iterations=     8 aa     -1.41068       -0.271468        -2.31241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23679868     iterations=     9 aa    -0.189264       -0.688687E-01   -0.322617    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81400708     iterations=    12 aa     0.991418         1.33201         2.96507    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81400708     iterations=    14 aa     -1.85795        -2.09690         1.54908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51966893     iterations=    11 aa     0.820921        0.973362        -2.69639    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81400708     iterations=     9 aa     -1.53870         1.47275        0.274116E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57287494     iterations=    11 aa      2.15293       -0.364198        -1.00232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73260882     iterations=     7 aa     0.151205        0.855930         1.06518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31228657     iterations=    10 aa    -0.389725         1.29615         2.50836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11816974     iterations=    11 aa     -1.22707       -0.977420        -2.16825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51739773     iterations=    15 aa      2.20458       -0.181858        -1.34363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11802504     iterations=    10 aa      1.38546        0.816195        0.906494    
guidesymopt> BEST orientation guidesym value     -20.81400708     for aa     0.9914180980         1.332013132         2.965072896     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3826371     RMS=    0.5923922799E-02
guidesymcheck> mean and sd:         0.4482849657        0.3455473232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4867665164        1.4867665164       -3.6982094015
guidesymcheck> mean and sd:         0.4444825480        0.3492453055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7130744043        1.7696465396       -3.5010291987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49337 E=    -118.767778666001     steps=  124 RMS= 0.73210E-02 Markov E=    -120.382637064432     t=     2984.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49338 E=    -119.473177474036     steps=   84 RMS= 0.63167E-02 Markov E=    -120.382637064432     t=     2984.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49339 E=    -120.513836735480     steps=   69 RMS= 0.76025E-02 Markov E=    -120.382637064432     t=     2984.2
guidesymopt> initial guidesym value for identity orientation=    -19.99762113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83808642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22639191     iterations=     8 aa     0.560927        -1.93562        -1.52500    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72471133     iterations=     8 aa      2.13960       -0.673867        -1.15260    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06247082     iterations=    10 aa      1.70451        0.461638        -1.45026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98920068     iterations=     9 aa    -0.639053         1.57615        0.616203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57391814     iterations=    17 aa      1.67345        -2.29625        -1.44825    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20775360     iterations=    11 aa     0.707672E-01   -0.247416       -0.699813    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85203963     iterations=    15 aa     0.523887        0.637489        0.104373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22639191     iterations=     8 aa    -0.921443        -1.49979         1.93483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04403681     iterations=    12 aa      1.03911         1.01409        -1.37657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59712492     iterations=    14 aa     -1.67187        -2.17268        -1.27808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24237353     iterations=     8 aa      1.55806        0.146083        0.781023E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72471133     iterations=    11 aa     -1.20470        0.712406        -2.07018    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85203963     iterations=    14 aa     -2.45775        0.963266        -1.07673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04403681     iterations=     7 aa    -0.615262         1.20572        0.761810    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85203963     iterations=    22 aa     0.618834        -2.45727        0.926706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33246979     iterations=     9 aa      2.95437       -0.429664       -0.183937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83808642     iterations=    12 aa     -2.28386       -0.100768        0.939514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24237353     iterations=    20 aa    -0.717652         1.81467        -1.83258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57391814     iterations=    23 aa    -0.353344         2.42143         1.07308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54648087     iterations=     8 aa     -1.00784         1.98345         1.34414    
guidesymopt> BEST orientation guidesym value     -20.85203963     for aa     0.5238870398        0.6374893112        0.1043728724     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5138367     RMS=    0.7602462510E-02
guidesymcheck> mean and sd:         0.4585912828        0.3842382701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9794597571        1.9794597571       -3.5338454504
guidesymcheck> mean and sd:         0.4345003074        0.3606480153 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9794597571        3.9589195142       -3.5338454504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49340 E=    -119.867564258270     steps=  119 RMS= 0.79380E-02 Markov E=    -120.513836735480     t=     2984.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49341 E=    -118.688589459004     steps=  114 RMS= 0.76525E-02 Markov E=    -120.513836735480     t=     2984.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49342 E=    -120.513495963159     steps=   57 RMS= 0.79507E-02 Markov E=    -120.513836735480     t=     2984.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49343 E=    -119.916592293895     steps=   93 RMS= 0.78687E-02 Markov E=    -120.513495963159     t=     2984.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49344 E=    -119.801346161122     steps=  159 RMS= 0.48493E-02 Markov E=    -120.513495963159     t=     2984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49345 E=    -120.513335057893     steps=   58 RMS= 0.61378E-02 Markov E=    -120.513495963159     t=     2984.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49346 E=    -119.740513671284     steps=   94 RMS= 0.79144E-02 Markov E=    -120.513335057893     t=     2984.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49347 E=    -119.736462912272     steps=   69 RMS= 0.78057E-02 Markov E=    -120.513335057893     t=     2984.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49348 E=    -119.751853726447     steps=   84 RMS= 0.76843E-02 Markov E=    -120.513335057893     t=     2984.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49349 E=    -119.800168897745     steps=  148 RMS= 0.78891E-02 Markov E=    -120.513335057893     t=     2984.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49350 E=    -120.269862730533     steps=   92 RMS= 0.55665E-02 Markov E=    -120.513335057893     t=     2984.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49351 E=    -119.542323505483     steps=  136 RMS= 0.75513E-02 Markov E=    -120.513335057893     t=     2984.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49352 E=    -120.166232441502     steps=   55 RMS= 0.73015E-02 Markov E=    -120.513335057893     t=     2984.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49353 E=    -119.842412523803     steps=   87 RMS= 0.61245E-02 Markov E=    -120.513335057893     t=     2985.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49354 E=    -119.716568863080     steps=  120 RMS= 0.75272E-02 Markov E=    -120.513335057893     t=     2985.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49355 E=    -120.291152646670     steps=   67 RMS= 0.62793E-02 Markov E=    -120.513335057893     t=     2985.1
guidesymopt> initial guidesym value for identity orientation=    -20.00460667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27815965    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67500815     iterations=    14 aa     -1.07152       -0.348327       -0.565867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08176420     iterations=    10 aa      2.28449       -0.159836E-01    -2.05501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97072600     iterations=     9 aa     0.496523       -0.302381         2.14462    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99877724     iterations=     8 aa     -1.25654         1.75276         2.31564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27815965     iterations=    24 aa      1.98107        -2.37694       -0.268758    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67500815     iterations=    11 aa      2.15183       -0.316985       -0.945179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60386635     iterations=     7 aa     -1.07851        -1.05570         2.64827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99877724     iterations=     8 aa      1.49116        0.343391       -0.609615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27815965     iterations=    15 aa      2.98167        0.437915E-01   -0.121370    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69700580     iterations=     7 aa    -0.701427        0.902613         2.59436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08176420     iterations=    19 aa    -0.733136         1.56762        0.741624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32145484     iterations=     9 aa     -2.15955        0.644900       -0.811862    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69700580     iterations=     9 aa    -0.234482        0.933040         1.85018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04237000     iterations=    10 aa     -1.59446         1.59994        -1.05099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88470189     iterations=     7 aa    -0.565132        -1.81273        -2.19399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83530034     iterations=    11 aa    -0.754418         1.94025        0.557227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49015860     iterations=    14 aa     -1.97116        0.610693        0.711865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25184126     iterations=    12 aa     -1.65847        0.306869       -0.331437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65457956     iterations=    13 aa     0.811790       -0.541907        0.460164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65457956     iterations=    12 aa    -0.261000        -1.09164        -1.76043    
guidesymopt> BEST orientation guidesym value     -20.69700580     for aa    -0.7014265259        0.9026133834         2.594357822     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2911526     RMS=    0.6279274333E-02
guidesymcheck> mean and sd:         0.4780089231        0.3617288922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5954735232        1.5954735232       -3.6109560801
guidesymcheck> mean and sd:         0.4804107591        0.4068272810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3369979426        3.9324714658       -3.6109560801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49356 E=    -120.288724576054     steps=   74 RMS= 0.68273E-02 Markov E=    -120.291152646670     t=     2985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49357 E=    -120.097576715779     steps=  129 RMS= 0.69261E-02 Markov E=    -120.288724576054     t=     2985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49358 E=    -119.146029361052     steps=  144 RMS= 0.75168E-02 Markov E=    -120.288724576054     t=     2985.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49359 E=    -120.483808035628     steps=   73 RMS= 0.71493E-02 Markov E=    -120.288724576054     t=     2985.4
guidesymopt> initial guidesym value for identity orientation=    -20.14133395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49474367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40250562     iterations=    15 aa    -0.399751        -2.34170        -2.42437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29761492     iterations=    13 aa     -1.21549        -1.80665        -1.82505    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70872267     iterations=     9 aa    -0.363623       -0.961808        0.851827    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70872267     iterations=    14 aa     0.976287        -1.11131         2.72658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49086852     iterations=     8 aa    -0.127134        -2.14284        0.990356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20320360     iterations=    10 aa    -0.699185        0.231590       -0.522503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17841786     iterations=    12 aa     0.359489       -0.600832        -1.56554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20320360     iterations=     9 aa      1.76630        -1.81358       -0.658766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37305060     iterations=    12 aa     -2.86450        0.813177        0.198578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03660087     iterations=     8 aa    -0.791623         1.77195         1.96072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63363926     iterations=    12 aa    -0.919167        -1.19714         2.92281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28175406     iterations=    14 aa    -0.795602        -1.75182         2.04449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63363926     iterations=    10 aa      2.32937        0.101721        0.845217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18403435     iterations=     8 aa     0.483357        0.643329        -1.44966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37924403     iterations=     9 aa     -1.40275       -0.955853       -0.945125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49086852     iterations=    14 aa     0.227263        -2.20598         1.17103    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98624088     iterations=    24 aa     -1.12670         1.89850       -0.227248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20320360     iterations=    10 aa      2.00313         1.51955        0.613358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28175406     iterations=    11 aa     0.270681         2.04105        -2.24071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40262130     iterations=     8 aa    -0.133938       -0.148861        0.888595    
guidesymopt> BEST orientation guidesym value     -20.98624088     for aa     -1.126700975         1.898504789       -0.2272482569     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4838080     RMS=    0.7149267537E-02
guidesymcheck> mean and sd:         0.4330181308        0.3263197881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4403956873        1.4403956873       -3.7184130733
guidesymcheck> mean and sd:         0.4267199372        0.3219954785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49360 E=    -120.518385084470     steps=   67 RMS= 0.65160E-02 Markov E=    -120.483808035628     t=     2985.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.15905555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49696782    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76958075     iterations=    16 aa    -0.510022       -0.775012        0.561823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33635569     iterations=     8 aa      1.76413       -0.191502        -2.46613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61117406     iterations=     9 aa      2.35131       -0.797948        0.520411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41254105     iterations=    23 aa      1.10200         1.28335         1.30221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44072323     iterations=    10 aa    -0.490932E-01   -0.217502         1.79973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49696782     iterations=    13 aa    -0.299324         3.06826        -1.50483    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76958075     iterations=     9 aa      2.33165       -0.803851        -1.03289    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76958075     iterations=    19 aa      1.80872         1.30092       -0.686705E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36514913     iterations=    19 aa     -2.09678         1.47253        0.456463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30648479     iterations=    11 aa      1.45787       -0.769154       -0.434752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29467424     iterations=     6 aa    -0.868402         2.37327        -1.72433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28068473     iterations=    17 aa      1.79549       -0.287791        0.990321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32264784     iterations=    21 aa     0.558402        -2.76486       -0.182086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24432627     iterations=    11 aa    -0.687114       -0.282036        0.834101    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91715950     iterations=    14 aa     0.340783        0.784902        0.639441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24432627     iterations=    13 aa    -0.219646       -0.981836         2.63223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41254105     iterations=    17 aa     -1.38372        0.988940       -0.986387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76958075     iterations=    15 aa      2.35556       -0.556543       -0.946208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76958075     iterations=    13 aa      2.02067        -1.78998        -1.31132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36364852     iterations=    11 aa      1.89996       -0.266718E-01    -1.88300    
guidesymopt> BEST orientation guidesym value     -20.91715950     for aa     0.3407828168        0.7849015681        0.6394412592     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5183851     RMS=    0.6516006778E-02
guidesymcheck> mean and sd:         0.4812832652        0.3914254198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9258538853        1.9258538853       -3.5068815725
guidesymcheck> mean and sd:         0.4605149168        0.3681230808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0754538559        4.0013077412       -3.5068815725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49361 E=    -119.032408804876     steps=  154 RMS= 0.62787E-02 Markov E=    -120.518385084470     t=     2985.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49362 E=    -120.365041969810     steps=   69 RMS= 0.60375E-02 Markov E=    -120.518385084470     t=     2985.6
guidesymopt> initial guidesym value for identity orientation=    -20.17801924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42834970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58425492     iterations=    11 aa      1.05324        -2.63982        0.975601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34771397     iterations=    11 aa      1.53157        0.181031        0.938912E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42834970     iterations=     8 aa     -1.77043        -1.29901        0.261917    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71252594     iterations=    15 aa     -2.07971         1.87042         1.58564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33883295     iterations=     8 aa     0.995011        -1.53017         1.37060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38128970     iterations=    12 aa    -0.168661       -0.829216E-01    0.344386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36025183     iterations=    22 aa     -1.59942       -0.220792E-01    0.156801    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71252594     iterations=     9 aa      1.23164        -2.81551        -1.64024    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94368657     iterations=    12 aa     -1.88201         1.14371        0.309456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62096734     iterations=     9 aa    -0.209733        0.996517        -1.17146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55547405     iterations=    24 aa     -1.67535        -1.24971       -0.247191    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14203614     iterations=     9 aa    -0.376037       -0.808564         2.23401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34771397     iterations=    11 aa     0.739584         1.66641         1.66852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71252594     iterations=    14 aa    -0.722222E-01    -1.12479         1.34120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62096734     iterations=    17 aa      1.33994        -1.73797       -0.212497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38128970     iterations=    11 aa     0.917572         2.88581        0.235639    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62096734     iterations=    12 aa    -0.869497        -2.37179        -1.21664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71252594     iterations=    15 aa     0.556970         2.10483        0.645222    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94368657     iterations=    12 aa     -1.98268        0.986205        0.403280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25853627     iterations=    11 aa    -0.139944         1.40878       -0.846191    
guidesymopt> BEST orientation guidesym value     -20.94368657     for aa     -1.882009558         1.143711565        0.3094559664     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3650420     RMS=    0.6037525106E-02
guidesymcheck> mean and sd:         0.4441168350        0.3332484882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4411065440        0.3479675367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49363 E=    -120.368565475354     steps=   64 RMS= 0.71902E-02 Markov E=    -120.365041969810     t=     2985.7
guidesymopt> initial guidesym value for identity orientation=    -20.16503595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73138430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33506004     iterations=     7 aa     0.915296         2.21985         1.61794    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73138430     iterations=     9 aa      1.04058        -1.94200       -0.414605    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74163274     iterations=    11 aa     0.748508         2.20187        0.600656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65412123     iterations=    10 aa      1.03591        0.421569       -0.853628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36772050     iterations=     7 aa      1.59579         2.53600        0.204577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41018795     iterations=    15 aa      1.94452       -0.891306       -0.109483E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40441558     iterations=    10 aa     -1.29403       -0.406087         2.47677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70199931     iterations=    14 aa    -0.708090        -1.30306       -0.762394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41417905     iterations=     7 aa     -1.42009       -0.944324       -0.953360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65412123     iterations=    12 aa      1.23041        -1.03120        -2.67753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46847061     iterations=    13 aa      1.23715         1.18861         1.32770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36772050     iterations=    13 aa     -2.61766        -2.03464       -0.134177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46847061     iterations=    12 aa     -1.47049       -0.790204        0.903365    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91987020     iterations=    19 aa      1.46128         2.18388        -1.31009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74163274     iterations=    14 aa    -0.589226E-01   -0.994756         1.55937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32458239     iterations=    10 aa     0.923948         1.56121        -1.99729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74163274     iterations=     8 aa    -0.373077       -0.844270        0.902292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08864239     iterations=     9 aa      1.54091         1.10580        0.394305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90699578     iterations=    10 aa     0.602278        0.580094       -0.934769E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74163274     iterations=    15 aa    -0.971144        0.847922E-01    -1.40551    
guidesymopt> BEST orientation guidesym value     -20.91987020     for aa      1.461278299         2.183884265        -1.310086716     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3685655     RMS=    0.7190199564E-02
guidesymcheck> mean and sd:         0.4478735021        0.3442946625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4906643348        1.4906643348       -3.6939495670
guidesymcheck> mean and sd:         0.4369549502        0.3411226570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49364 E=    -119.102912703253     steps=   83 RMS= 0.78865E-02 Markov E=    -120.368565475354     t=     2985.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49365 E=    -119.735307532595     steps=  129 RMS= 0.70376E-02 Markov E=    -120.368565475354     t=     2985.8
guidesymopt> initial guidesym value for identity orientation=    -20.45525649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23599225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98356617     iterations=    12 aa    -0.199651         2.30589        0.955373    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23599225     iterations=    11 aa    -0.150254        0.911812         1.70471    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17696512     iterations=    12 aa      2.25205         1.69718        -1.55478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47729183     iterations=     8 aa    -0.212512       -0.771892        0.145910E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79661089     iterations=     8 aa    -0.275714E-01   -0.229415         2.94684    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06288748     iterations=    16 aa      2.17117       -0.566756        0.456415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60816484     iterations=    12 aa    -0.601105        -1.62299         2.56724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72434704     iterations=     7 aa     -1.08559         1.45330        -1.41442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98356617     iterations=    15 aa    -0.878653       -0.501283       -0.514194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79661089     iterations=    16 aa    -0.154557        0.225298E-01   -0.236077    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23599225     iterations=    19 aa      1.22623        -2.36692         1.07100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06288748     iterations=    14 aa    -0.290240        -2.43019        -1.05469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17696512     iterations=    11 aa     0.405033       -0.943669       -0.586804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47729183     iterations=     9 aa      2.10677         1.27566       -0.710358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17696512     iterations=    10 aa     -2.14774        0.536833        0.690282    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98356617     iterations=    12 aa    -0.734130       -0.678539       -0.979626E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72434704     iterations=    12 aa     -1.36689         1.01482       -0.995051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72434704     iterations=    12 aa     -1.49969        0.689383       -0.682880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92545509     iterations=    10 aa     0.871228        -2.26143         1.29649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06288748     iterations=    11 aa      2.12847       -0.680073        0.398085    
guidesymopt> BEST orientation guidesym value     -21.23599225     for aa      1.226234521        -2.366918257         1.071001232     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7353075     RMS=    0.7037562078E-02
guidesymcheck> mean and sd:         0.4782156773        0.4040383745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4655060798        0.3978615128 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.6877046558        3.3754093115       -3.3245723868
      14        1.9031705943        2.9227443015       -3.0867767291
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49366 E=     -119.8025977539 steps=   61 RMS= 0.72897E-02                               t=     2985.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49367 E=     -119.4282944356 steps=   89 RMS= 0.55556E-02                               t=     2986.0
guidesymcheck> new minimum improves the energy from     -119.7353075     to     -119.8025978    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49368 E=    -119.353336921971     steps=  108 RMS= 0.75372E-02 Markov E=    -119.802597753906     t=     2986.0
guidesymopt> initial guidesym value for identity orientation=    -20.28363404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03521127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91048076     iterations=    14 aa      1.55393         1.51095        0.175186E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58508611     iterations=     8 aa    -0.846505        -3.04694       -0.236467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01192439     iterations=    18 aa     -1.78817        -1.47301       -0.150744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00875436     iterations=    15 aa     -1.14941       -0.551902         2.17839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91048076     iterations=    14 aa      2.08279        -1.66408        -1.39820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31235228     iterations=    10 aa      1.40691       -0.681259         2.26621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52854378     iterations=     8 aa     0.553815         1.75279         1.87542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00875436     iterations=     7 aa    -0.406639        0.945156       -0.721768    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03521127     iterations=     9 aa      1.09677       -0.162118E-01     1.50668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00875436     iterations=     8 aa     0.484130         1.16733        -2.14099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91048076     iterations=    24 aa    -0.893869       -0.423891       -0.575621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31270120     iterations=     8 aa      2.35459         1.62806       -0.459999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28752341     iterations=    10 aa     0.889568        -2.77755        0.150465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48941753     iterations=    11 aa    -0.863345        -1.44600       -0.342274    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91048076     iterations=    11 aa    -0.448027       -0.885822        0.636309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49572668     iterations=     9 aa     0.326351        0.143868E-01    0.990866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48941753     iterations=     7 aa    -0.249873        -1.65978        0.244173    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03521127     iterations=     8 aa      1.43004         2.14407        -1.33713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43717192     iterations=     8 aa     0.205351         1.11695        0.108022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49572668     iterations=    13 aa     0.301986       -0.889768E-01    0.335381    
guidesymopt> BEST orientation guidesym value     -21.03521127     for aa      1.430043145         2.144072926        -1.337128749     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8025978     RMS=    0.7537193559E-02
guidesymcheck> mean and sd:         0.4610949883        0.3683563899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4213078412        0.3272161716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.7959383756        2.5176043625       -3.5580071323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49369 E=    -119.525038474557     steps=   66 RMS= 0.74415E-02 Markov E=    -119.802597753906     t=     2986.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49370 E=    -118.680410727081     steps=   84 RMS= 0.70408E-02 Markov E=    -119.802597753906     t=     2986.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49371 E=    -119.225295029303     steps=   81 RMS= 0.72521E-02 Markov E=    -119.802597753906     t=     2986.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49372 E=    -118.828565086152     steps=   98 RMS= 0.78475E-02 Markov E=    -119.802597753906     t=     2986.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49373 E=    -119.460484302627     steps=   69 RMS= 0.56261E-02 Markov E=    -119.802597753906     t=     2986.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49374 E=    -119.802953484765     steps=   57 RMS= 0.67571E-02 Markov E=    -119.802597753906     t=     2986.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49375 E=    -118.062464950738     steps=   85 RMS= 0.73352E-02 Markov E=    -119.802953484765     t=     2986.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49376 E=    -118.911271864686     steps=  236 RMS= 0.56863E-02 Markov E=    -119.802953484765     t=     2986.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49377 E=    -119.452567808750     steps=   68 RMS= 0.70188E-02 Markov E=    -119.802953484765     t=     2986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49378 E=    -119.591929755999     steps=   60 RMS= 0.69587E-02 Markov E=    -119.802953484765     t=     2986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49379 E=    -120.130849687760     steps=   80 RMS= 0.76362E-02 Markov E=    -119.802953484765     t=     2986.6
guidesymopt> initial guidesym value for identity orientation=    -20.24992543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79216591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46197397     iterations=     8 aa     -3.01134        -1.22253       -0.501754E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46197397     iterations=     8 aa    -0.106722        0.542177E-01    -1.15778    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88177588     iterations=    12 aa     0.178530        0.885969         1.10695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16267490     iterations=    10 aa     -1.91622        -1.30565        -2.06859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39803087     iterations=    11 aa      1.93090        0.632248       -0.341985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46197397     iterations=    19 aa    -0.111934       -0.165255E-01    0.741018E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88177588     iterations=    14 aa     0.363855        0.792890        0.675346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32736044     iterations=     9 aa      2.30303         1.07663        0.760340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15891446     iterations=    11 aa     -2.10837       -0.508375E-02    0.397093    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88177588     iterations=    13 aa    -0.648855        -2.25267        0.521126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52129585     iterations=    17 aa     0.801949         1.55020         1.57912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73362391     iterations=    14 aa    -0.189679         2.31643        0.982692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79216591     iterations=    12 aa     -2.38056       -0.377812        0.976629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74614353     iterations=    19 aa    -0.761219        0.547542        0.731952E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52129585     iterations=     8 aa      1.49616        0.197085        0.861996E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46197397     iterations=    11 aa     -1.06926        -3.00207       -0.162347    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88177588     iterations=     9 aa     -2.34587       -0.363144       -0.633966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37021742     iterations=    20 aa     -2.70770        0.791269        0.757087E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37021742     iterations=    15 aa     -2.72636        0.728372        0.862947E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79216591     iterations=    16 aa     0.326072       -0.906201       -0.828229    
guidesymopt> BEST orientation guidesym value     -20.88177588     for aa     0.3638545628        0.7928895189        0.6753463148     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1308497     RMS=    0.7636195585E-02
guidesymcheck> mean and sd:         0.4490136385        0.3327589077 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4730887564        0.3640544332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5813220152        2.7313093412       -3.8002151008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49380 E=    -118.711604117524     steps=  101 RMS= 0.53006E-02 Markov E=    -120.130849687760     t=     2986.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49381 E=    -118.741389866741     steps=  118 RMS= 0.77717E-02 Markov E=    -120.130849687760     t=     2986.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49382 E=    -119.590467769829     steps=   70 RMS= 0.65972E-02 Markov E=    -120.130849687760     t=     2986.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49383 E=    -119.768593240948     steps=   84 RMS= 0.70713E-02 Markov E=    -120.130849687760     t=     2986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49384 E=    -118.665430742965     steps=   85 RMS= 0.76769E-02 Markov E=    -120.130849687760     t=     2986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49385 E=    -118.978700975217     steps=  121 RMS= 0.64585E-02 Markov E=    -120.130849687760     t=     2987.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49386 E=    -119.833201737521     steps=  127 RMS= 0.74526E-02 Markov E=    -120.130849687760     t=     2987.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49387 E=    -120.131140602535     steps=   83 RMS= 0.65061E-02 Markov E=    -120.130849687760     t=     2987.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49388 E=    -118.792189237275     steps=   61 RMS= 0.79648E-02 Markov E=    -120.131140602535     t=     2987.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49389 E=    -119.282239611137     steps=  120 RMS= 0.77693E-02 Markov E=    -120.131140602535     t=     2987.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49390 E=    -119.909142662509     steps=  164 RMS= 0.63995E-02 Markov E=    -120.131140602535     t=     2987.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49391 E=    -119.003479782079     steps=  130 RMS= 0.68103E-02 Markov E=    -120.131140602535     t=     2987.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49392 E=    -120.338668304940     steps=  102 RMS= 0.70592E-02 Markov E=    -120.131140602535     t=     2987.5
guidesymopt> initial guidesym value for identity orientation=    -20.03622902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42257735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14026876     iterations=     7 aa     0.148427        -3.10763        0.447571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23657884     iterations=     8 aa     -2.16008        0.741042         1.94669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36614754     iterations=    17 aa      1.33384        0.786380        0.800922    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77723653     iterations=    16 aa      3.37104       -0.500772         1.24521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69033437     iterations=    12 aa    -0.885088         1.29502        -2.82127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25304942     iterations=     8 aa    -0.937391        -1.36784       -0.823654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69033437     iterations=    12 aa      2.22491       -0.785929        -1.09440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36614754     iterations=    14 aa      1.48400       -0.235798       -0.306480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11388509     iterations=     7 aa     0.300005       -0.111912        0.799016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60544669     iterations=    12 aa     -1.03759       -0.113162         1.31694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25304942     iterations=     9 aa      2.10481       -0.387436         2.07490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69033437     iterations=    24 aa      2.04992        -1.46611        -1.33660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41366130     iterations=     6 aa    -0.149914       -0.112200E-01    0.275719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71439206     iterations=    11 aa     0.576313       -0.787984       -0.220533    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42257735     iterations=    20 aa     -2.33201        -1.05551        0.722394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69033437     iterations=    19 aa    -0.935439         1.18341        -2.71593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29911706     iterations=     8 aa      1.40206        0.206540         1.30607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66583924     iterations=    10 aa     -2.05290       -0.617626       -0.597249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20799460     iterations=    12 aa     0.341825        -1.75673        0.741509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14026876     iterations=    12 aa     0.271033        0.105946        0.656518    
guidesymopt> BEST orientation guidesym value     -20.77723653     for aa      3.371039949       -0.5007717124         1.245208132     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3386683     RMS=    0.7059227278E-02
guidesymcheck> mean and sd:         0.4855325342        0.3806961853 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4855778138        0.3729659472 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49393 E=    -119.971725428722     steps=   82 RMS= 0.77577E-02 Markov E=    -120.338668304940     t=     2987.6
guidesymopt> initial guidesym value for identity orientation=    -19.89606589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81559164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73805839     iterations=    12 aa     0.641646        -2.17285       -0.549621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28950025     iterations=     9 aa     -2.00486        0.403051         2.10400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78597812     iterations=     9 aa     -2.51848        0.918076         1.06238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73877518     iterations=    14 aa     0.723125        -1.15188         2.45318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73877518     iterations=     9 aa     -1.11460        0.123246        -1.56508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95041080     iterations=    17 aa    -0.104340       -0.102405        0.387860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01153867     iterations=     7 aa     0.581451        0.178523         2.47132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94146430     iterations=     8 aa    -0.235378        0.134642         1.08325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28950025     iterations=    13 aa     0.348302         1.49841       -0.277230    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81559164     iterations=    12 aa     -1.16137         1.79161       -0.178201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73877518     iterations=    13 aa    -0.151192E-01    -1.10397         1.46180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92423671     iterations=    10 aa    -0.497205       -0.300988        -2.00730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73180435     iterations=    19 aa     -2.20442       -0.790345       -0.388672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01153867     iterations=    11 aa     -2.80285        0.189333        0.515859    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28950025     iterations=    13 aa      1.51867        0.883914        -1.52682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73877518     iterations=    12 aa    -0.713329       -0.696349        0.382119E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95041080     iterations=     8 aa    -0.140413        0.152257        -2.80846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91872440     iterations=    12 aa     0.193021E-01    0.357537         2.23303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28950025     iterations=    15 aa      1.52468        -1.05648         1.51939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08794578     iterations=    10 aa    -0.989789        -1.65721         1.66330    
guidesymopt> BEST orientation guidesym value     -20.81559164     for aa     -1.161366576         1.791613764       -0.1782008427     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9717254     RMS=    0.7757740595E-02
guidesymcheck> mean and sd:         0.4258146486        0.3084512594 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4704352985        1.4704352985       -3.6138816363
guidesymcheck> mean and sd:         0.4341869224        0.3461423841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9957987948        2.7838076746       -3.5563644799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49394 E=    -119.820937224275     steps=   87 RMS= 0.68229E-02 Markov E=    -119.971725428722     t=     2987.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49395 E=    -119.553685582998     steps=  100 RMS= 0.78726E-02 Markov E=    -119.971725428722     t=     2987.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49396 E=    -119.931875125375     steps=   70 RMS= 0.54837E-02 Markov E=    -119.971725428722     t=     2987.7
guidesymopt> initial guidesym value for identity orientation=    -20.11907755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82977221    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88235697     iterations=     8 aa     -1.14240        0.634251        -2.34947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30668340     iterations=     8 aa    -0.430585        -1.52684       -0.346706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44070950     iterations=    15 aa      1.92092       -0.497604        0.500661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82977221     iterations=    21 aa     0.796378        0.250732       -0.850216    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95750515     iterations=    12 aa     0.623951E-01    -1.07468        -1.20831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13165702     iterations=     7 aa     -1.27908        -1.30131       -0.722775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17140105     iterations=    10 aa     0.165125        0.192242        -1.30027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02024379     iterations=    11 aa      1.58083         2.07908        0.790944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82771902     iterations=     9 aa     -1.01519       -0.652895         2.38508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77422952     iterations=    18 aa     -2.18525        -1.40557         1.19633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88235697     iterations=    12 aa     -1.14795        0.549302        -2.24754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82977221     iterations=    24 aa     -1.89384        -1.36926       -0.129138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88235697     iterations=     8 aa     -1.06012         2.26590         1.25498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22311748     iterations=    10 aa      2.10309        -1.82228       -0.711672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13223245     iterations=     8 aa      1.16541        0.603072         1.24806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17140105     iterations=     7 aa     -2.74970        -1.23982       -0.316973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88235697     iterations=    16 aa    -0.427373       -0.907533        0.595038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28821198     iterations=     8 aa    -0.632992         1.81427        -1.89621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11516044     iterations=     8 aa     -1.19500       -0.590825        0.351153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82771902     iterations=     9 aa      2.19283       -0.623441        0.495733    
guidesymopt> BEST orientation guidesym value     -20.95750515     for aa     0.6239508613E-01    -1.074679191        -1.208305513     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9318751     RMS=    0.5483669090E-02
guidesymcheck> mean and sd:         0.4643184744        0.4421468207 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.7939344784        1.7939344784       -3.2231956013
      63        1.8022425512        1.8022425512       -3.2270551908
      40        2.4028381695        2.4028381695       -3.3377126778
guidesymcheck> suggest replacing atom       40 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49397 E=     -119.9316209671 steps=   50 RMS= 0.57803E-02                               t=     2987.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49398 E=     -119.5204352987 steps=   92 RMS= 0.64721E-02                               t=     2987.9
guidesymcheck> mean and sd:         0.4272570202        0.3187246778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4351439262        3.2290784045       -2.4590921403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49399 E=    -119.595435626781     steps=  201 RMS= 0.61067E-02 Markov E=    -119.931875125375     t=     2988.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49400 E=    -119.930197801456     steps=   64 RMS= 0.75800E-02 Markov E=    -119.931875125375     t=     2988.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49401 E=    -119.209239741620     steps=  132 RMS= 0.65977E-02 Markov E=    -119.930197801456     t=     2988.1
guidesymopt> initial guidesym value for identity orientation=    -20.05885352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75754059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30966634     iterations=    10 aa      1.41318        0.701579E-01   -0.696937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75754059     iterations=    22 aa     0.848403        -2.00084       -0.480201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50865975     iterations=    10 aa    -0.717059        0.614670        -2.72688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71937206     iterations=    18 aa    -0.810479       -0.590497       -0.110314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32723477     iterations=     9 aa    -0.725519       -0.928735E-01     2.16398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30966634     iterations=     9 aa     -1.79249        0.730404        -1.20493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43920752     iterations=     8 aa      1.40363       -0.529399        -2.09660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51464063     iterations=    19 aa      2.33552        0.250792       -0.456677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36193614     iterations=    23 aa    -0.746816       -0.540656       -0.831740    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80259608     iterations=    16 aa     -1.57133         1.55690        0.889435E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71937206     iterations=    19 aa      2.25803       -0.625808E-01   -0.813658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30043488     iterations=    15 aa    -0.124671       -0.265406        -3.03863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67823124     iterations=    11 aa    -0.111427        -2.45194        0.822985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30043488     iterations=    10 aa     0.165562       -0.978071E-01   -0.993369E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24656016     iterations=     8 aa     -2.62997        0.645679        0.468611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75754059     iterations=    10 aa    -0.976533        0.343437        0.764263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33233996     iterations=    13 aa    -0.399983         1.80347        0.778538    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80259608     iterations=    20 aa     -1.52020         1.60560        0.535194E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67823124     iterations=    11 aa     0.904886       -0.688583        -2.45949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71937206     iterations=    11 aa     -1.10764        0.579029        -2.10246    
guidesymopt> BEST orientation guidesym value     -20.80259608     for aa     -1.520203109         1.605602308        0.5351935038E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2092397     RMS=    0.6597657777E-02
guidesymcheck> mean and sd:         0.4401213993        0.2928467180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.3879925326        1.3879925326       -3.7109978483
guidesymcheck> mean and sd:         0.4773252877        0.3605367827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8175550327        2.0999020772       -3.7063351424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49402 E=    -119.682746842672     steps=  158 RMS= 0.62488E-02 Markov E=    -119.209239741620     t=     2988.2
guidesymopt> initial guidesym value for identity orientation=    -19.97481988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71074762    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90923323     iterations=    10 aa    -0.744681         2.06540       -0.454073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28997734     iterations=    12 aa     -1.92567       -0.603111        -1.47742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35360945     iterations=     9 aa     -2.53793        -1.64545        0.439791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10238182     iterations=     7 aa      1.16458        0.289091        0.771843    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90923323     iterations=     8 aa     0.795055       -0.585904        0.353357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04709752     iterations=     8 aa      1.14037         1.97181         1.05426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35360945     iterations=    14 aa    -0.672187E-01   -0.357428        -2.07911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50699338     iterations=    11 aa    -0.477085         2.77005       -0.637711E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20614604     iterations=    13 aa    -0.193643       -0.590980        -1.42810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39122014     iterations=     9 aa    -0.625830        0.613460E-01    -1.87923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39122014     iterations=     6 aa    -0.476079       -0.271806       -0.682352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56681026     iterations=    16 aa     -1.16857        0.166394        -1.84259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26873664     iterations=     8 aa     -1.51738         2.46328       -0.446716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58117623     iterations=    12 aa      1.76031        -1.32954        0.331367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35360945     iterations=     9 aa    -0.389706E-01   -0.351788        -1.92973    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90923323     iterations=    14 aa      1.12552        0.139507         1.72660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57741278     iterations=     8 aa    -0.942979        -2.17748        0.360617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71074762     iterations=    10 aa    -0.873279         1.45356         2.48289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34286458     iterations=    15 aa    -0.909556        0.521753        -2.38115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10238182     iterations=     8 aa    -0.898074        -2.30355         1.60421    
guidesymopt> BEST orientation guidesym value     -20.90923323     for aa     0.7950553292       -0.5859042309        0.3533566446     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6827468     RMS=    0.6248795297E-02
guidesymcheck> mean and sd:         0.4574886207        0.4330627276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.3156554588        2.3156554588       -3.4644738554
guidesymcheck> mean and sd:         0.4087980413        0.3209832016 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.4927627893        1.6852394686       -3.1529416953
      38        1.5293124814        1.7025986202       -3.6407603687
guidesymcheck> suggest replacing atom       38 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49403 E=     -119.4972248721 steps=   60 RMS= 0.66473E-02                               t=     2988.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49404 E=     -120.1358473440 steps=  125 RMS= 0.76150E-02                               t=     2988.3
guidesymcheck> new minimum improves the energy from     -119.6827468     to     -120.1358473    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49405 E=    -119.582734071702     steps=   84 RMS= 0.52414E-02 Markov E=    -120.135847344029     t=     2988.4
guidesymopt> initial guidesym value for identity orientation=    -20.54170788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77911860    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93501533     iterations=    20 aa      1.27203       -0.195654        -1.73275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86958178     iterations=    17 aa     -1.29079         1.19941         1.29918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52300192     iterations=    10 aa    -0.753188         1.11574        0.637438    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69265536     iterations=     7 aa      1.43342       -0.268250        -2.29286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54317549     iterations=     6 aa    -0.526240         1.29650       -0.751084E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60027075     iterations=    11 aa     0.216989E-01    0.172814         2.22650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69710346     iterations=     8 aa     0.873449        0.217444        0.212791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90310168     iterations=     7 aa     -2.09098         1.98741        -1.29700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77911860     iterations=    11 aa    -0.673623E-01    0.310269        -1.44511    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52604648     iterations=     6 aa      1.82883        0.655933       -0.772393E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04382776     iterations=    12 aa    -0.828126        -2.26049        -1.42796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60215632     iterations=    12 aa    -0.526171        0.678086        -1.74708    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04382776     iterations=    11 aa    -0.388191        -2.26456        -1.25711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64106281     iterations=    12 aa     -1.19785         2.50919        0.989907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60347528     iterations=     5 aa    -0.679015E-01   -0.975313E-01     2.24632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69265536     iterations=    14 aa     -1.77028        -1.14861       -0.691159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69265536     iterations=    11 aa      1.31891        0.871788E-01    -1.88134    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04164797     iterations=    19 aa      1.41830        0.231889         1.61394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93501533     iterations=    17 aa    -0.249647         1.24502         1.65796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71334776     iterations=    13 aa    -0.261057        -2.34354       -0.525160    
guidesymopt> BEST orientation guidesym value     -21.04382776     for aa    -0.8281257095        -2.260494527        -1.427962029     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5827341     RMS=    0.5241430667E-02
guidesymcheck> mean and sd:         0.4423810809        0.3611232331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7635748720        1.7635748720       -3.3116305358
guidesymcheck> mean and sd:         0.4401291206        0.3599685023 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8462830281        3.6098579001       -3.3116305358
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49406 E=    -118.731814908480     steps=  121 RMS= 0.65133E-02 Markov E=    -119.582734071702     t=     2988.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49407 E=    -118.315227710644     steps=  103 RMS= 0.54416E-02 Markov E=    -119.582734071702     t=     2988.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49408 E=    -119.921477116324     steps=  126 RMS= 0.61737E-02 Markov E=    -119.582734071702     t=     2988.6
guidesymopt> initial guidesym value for identity orientation=    -20.78544925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82000164    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39767248     iterations=    18 aa     -1.05396        0.374191        0.678112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40790738     iterations=     9 aa     -2.03938        0.339337       -0.638470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04324383     iterations=    14 aa     0.216403        -1.30327         1.49451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45759387     iterations=     7 aa     0.610691        -1.72383        -1.43874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87241456     iterations=    14 aa     0.587987        0.999318        0.381039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63482143     iterations=    13 aa    -0.111095         1.37663        0.917166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94549230     iterations=    15 aa     -1.70744         1.36599        0.231302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04324383     iterations=    14 aa     -1.17410       -0.388397       -0.975583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81907754     iterations=    15 aa      1.00839        -1.33133        -1.74833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85547758     iterations=    19 aa    -0.519382        -1.47033        -1.85764    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61785868     iterations=     8 aa     0.540581        -1.74280        0.224252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82000164     iterations=    14 aa     -2.63988         1.70642        0.565169E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87855542     iterations=    10 aa      2.42593         1.49776        0.795904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40208451     iterations=    15 aa     -1.88702         1.34271        0.813870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61516363     iterations=     7 aa    -0.656246         1.22447        -2.58707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97294885     iterations=    15 aa    -0.943329       -0.404507       -0.829626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07209041     iterations=    11 aa     -1.44370        -2.20384         1.48045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97294885     iterations=    22 aa    -0.496200       -0.867822        0.352612    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39767248     iterations=    22 aa      1.97252       -0.669380        0.484996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81907754     iterations=    15 aa    -0.816904        -1.78834         1.37849    
guidesymopt> BEST orientation guidesym value     -21.39767248     for aa     -1.053962802        0.3741912483        0.6781119275     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9214771     RMS=    0.6173685710E-02
guidesymcheck> mean and sd:         0.3918343183        0.3410158257 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5846562435        1.5846562435       -3.3299896203
guidesymcheck> mean and sd:         0.3858373165        0.3260353672 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49409 E=    -119.724601860575     steps=   89 RMS= 0.61429E-02 Markov E=    -119.921477116324     t=     2988.7
guidesymopt> initial guidesym value for identity orientation=    -20.17615613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11817088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71728851     iterations=    10 aa      1.02056         2.49388        -1.44254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56597494     iterations=     9 aa     -1.63069       -0.593933        0.262045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03997635     iterations=    16 aa    -0.965622         2.00228       -0.459348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54694156     iterations=     7 aa    -0.687389         1.16156        -1.30562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52541425     iterations=     7 aa     0.202448        0.812050E-01    -1.91607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55589524     iterations=     8 aa     -1.59061        -1.18901        -1.42841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97294816     iterations=    13 aa    -0.628948E-01    0.845456         1.56421    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11817088     iterations=    28 aa      1.54349         1.35558       -0.101115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85239224     iterations=    19 aa    -0.345316E-01    0.987438         1.31613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56572341     iterations=    28 aa    -0.502467        -1.30853        -1.21062    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16802558     iterations=    19 aa      1.08537         1.22028        -2.64772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61868510     iterations=    14 aa      1.77173         1.86062        -1.68939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28459313     iterations=     8 aa     -1.15273        -1.73769         1.58841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03997635     iterations=     9 aa      1.06830        0.558891         2.16178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68804883     iterations=    13 aa     -1.27011       -0.709050       -0.746190    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16802558     iterations=    17 aa    -0.217494         1.15691        -1.13990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56597494     iterations=     7 aa      1.19060        0.832357        0.722778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97294816     iterations=    17 aa    -0.486764        -2.39841        0.510894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58013983     iterations=     8 aa     -2.22416       -0.307992        -1.21144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03997635     iterations=    14 aa     0.623970       -0.729724       -0.280088    
guidesymopt> BEST orientation guidesym value     -21.16802558     for aa      1.085370256         1.220284810        -2.647718874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7246019     RMS=    0.6142908313E-02
guidesymcheck> mean and sd:         0.4404805932        0.3970043171 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0577623569        2.0577623569       -3.1356882404
guidesymcheck> mean and sd:         0.4252166329        0.3454783880 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5407971059        3.0815942118       -3.4767570174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49410 E=    -119.861515571175     steps=   86 RMS= 0.79516E-02 Markov E=    -119.724601860575     t=     2988.8
guidesymopt> initial guidesym value for identity orientation=    -20.16259980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09811176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51350120     iterations=    17 aa     -1.44380         1.26555        -1.25018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48811894     iterations=    15 aa      1.17935         1.36988        -1.16880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89122961     iterations=    18 aa     -2.12699        -1.18612       -0.326834    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02204940     iterations=    14 aa    -0.466709        -1.11090        -2.28980    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29055891     iterations=    15 aa     -1.26084       -0.677873         2.17150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53792463     iterations=     8 aa      2.08915        0.364565        0.742564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52896440     iterations=     7 aa    -0.127797        0.432062        -3.08559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54176892     iterations=     7 aa     -2.39298        0.519882        -1.60851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02204940     iterations=    14 aa     -1.91982         1.11505        0.201815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56733880     iterations=     7 aa     0.956028        0.781431       -0.341019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55264616     iterations=     8 aa      1.36878        0.674238         2.21863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09811176     iterations=    16 aa     -1.23067        0.161746        -1.63688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09811176     iterations=    22 aa      1.20721         1.66927        0.190292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40857584     iterations=     6 aa     0.353213        0.904974       -0.323015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89122961     iterations=    15 aa     0.730480        0.240786        -1.04388    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29055891     iterations=    11 aa      1.27260        -1.57856       -0.171118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69018973     iterations=    14 aa    -0.570894       -0.197278        -1.00226    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48005698     iterations=    12 aa     -1.40168         2.05277        0.126558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09811176     iterations=    12 aa    -0.376991         2.23792         1.11250    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29055891     iterations=    22 aa      1.55322        -1.29818        0.769697E-01
guidesymopt> BEST orientation guidesym value     -21.29055891     for aa      1.553218084        -1.298182972        0.7696967657E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8615156     RMS=    0.7951646089E-02
guidesymcheck> mean and sd:         0.4061004495        0.3574362676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6679029005        1.6679029005       -3.4896693234
guidesymcheck> mean and sd:         0.4412036750        0.4821188502 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      16        1.9725676953        3.1247044487       -2.8780737103
      48        2.2098231011        3.0299359120       -3.0789020328
      40        2.3081207643        3.9760236649       -3.4896693234
guidesymcheck> suggest replacing atom       40 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49411 E=     -119.3320336211 steps=   45 RMS= 0.73637E-02                               t=     2988.9
guidesymcheck> suggest replacing atom       16 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49412 E=     -119.8619749966 steps=   35 RMS= 0.78775E-02                               t=     2988.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49413 E=    -120.258523963835     steps=  134 RMS= 0.54293E-02 Markov E=    -119.861515571175     t=     2988.9
guidesymopt> initial guidesym value for identity orientation=    -20.19319002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77049464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28538376     iterations=     8 aa      2.74074        -1.55844       -0.887794E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09219798     iterations=    13 aa     0.157601       -0.232235         1.13715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02200296     iterations=    12 aa     0.207592        0.463316       -0.277025    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77049464     iterations=    13 aa     -1.04469        0.354463        0.685429    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09219798     iterations=     9 aa    -0.309577       -0.136763        -2.34082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94884133     iterations=     8 aa    -0.766925        -1.33465        0.110436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14244988     iterations=    10 aa     -2.90612       -0.494336        -1.18436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40817131     iterations=    14 aa      1.00571         2.50586        -1.38547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20454602     iterations=     8 aa      1.17233        0.237571         2.19592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06536787     iterations=     8 aa     0.427999       -0.255802         1.05559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07207683     iterations=    12 aa      1.33994       -0.394037       -0.642001    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77049464     iterations=    12 aa      1.29089        -1.61948       -0.233674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42223987     iterations=    10 aa      2.42804       -0.397686E-01   -0.819190    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77049464     iterations=     8 aa      1.44249        -1.47706       -0.109884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40817131     iterations=    14 aa     -1.05887        -2.69620         1.48497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13383626     iterations=    11 aa     -2.00593         2.59382       -0.391396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52843908     iterations=    20 aa     -1.23144        0.954347         2.31742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40817131     iterations=    13 aa     -2.16194        -1.02960         1.00091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20454602     iterations=    10 aa    -0.398034         2.19623       -0.424010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40817131     iterations=    12 aa      1.00609        0.347485         1.52139    
guidesymopt> BEST orientation guidesym value     -20.77049464     for aa      2.109601243       -0.3251120271        0.6736503359     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2585240     RMS=    0.5429342908E-02
guidesymcheck> mean and sd:         0.5090747382        0.5228569951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.8304845801        2.8304845801       -3.4471232885
guidesymcheck> mean and sd:         0.4618833943        0.4030377530 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49414 E=    -119.263502664878     steps=  100 RMS= 0.72597E-02 Markov E=    -120.258523963835     t=     2989.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49415 E=    -120.120665614420     steps=  102 RMS= 0.71586E-02 Markov E=    -120.258523963835     t=     2989.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49416 E=    -120.258204475626     steps=   68 RMS= 0.55487E-02 Markov E=    -120.258523963835     t=     2989.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49417 E=    -120.232765672434     steps=   70 RMS= 0.62371E-02 Markov E=    -120.258204475626     t=     2989.2
guidesymopt> initial guidesym value for identity orientation=    -20.07875195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19984010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24385220     iterations=    13 aa    -0.131767       -0.775369        -2.36456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16881887     iterations=     7 aa     -1.26378        -2.57504       -0.107678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23461583     iterations=    11 aa     -1.03859        -2.32512       -0.785270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16881887     iterations=     8 aa     0.696512        -2.79581        0.170785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16881887     iterations=    13 aa     -2.49194        -1.55147       -0.305547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17636590     iterations=    15 aa     -1.60110       -0.373216E-01    0.391395    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47888709     iterations=     7 aa      1.12936       -0.980762         2.48709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23406517     iterations=    10 aa      1.07908        -1.06912        -1.47215    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47888709     iterations=    19 aa      1.42756         1.50582       -0.224953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45832507     iterations=    10 aa    -0.436748       -0.897124        0.879655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45725172     iterations=     9 aa     -1.09303         2.10207       -0.574952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45832507     iterations=     8 aa      2.29606       -0.444225       -0.901588    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47888709     iterations=    10 aa     0.177188        -1.15301         1.30348    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51212150     iterations=    16 aa     0.607333        -2.29697        0.866528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33015272     iterations=    14 aa      1.96486         1.92549       -0.132674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07483341     iterations=     8 aa     0.231447        -1.22446        0.180902    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01510652     iterations=     9 aa     -1.01125        0.470155        0.372843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18557549     iterations=    14 aa     0.433776       -0.209971         2.16687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37758971     iterations=     7 aa     -1.10524        0.632737       -0.443422    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01510652     iterations=    12 aa     0.600799         1.35099        -2.33022    
guidesymopt> BEST orientation guidesym value     -21.01510652     for aa     0.6007990545         1.350994794        -2.330220266     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2327657     RMS=    0.6237051840E-02
guidesymcheck> mean and sd:         0.4158338061        0.3267874516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4481550294        0.4210111043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.4335057440        3.1220529164       -3.4557552615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49418 E=    -119.876827674140     steps=  165 RMS= 0.72658E-02 Markov E=    -120.232765672434     t=     2989.3
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49419 E=    -119.928211191924     steps=   85 RMS= 0.77972E-02 Markov E=    -120.232765672434     t=     2989.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49420 E=    -120.201131042057     steps=   72 RMS= 0.65032E-02 Markov E=    -120.232765672434     t=     2989.4
guidesymopt> initial guidesym value for identity orientation=    -20.02209243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50136529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06578185     iterations=    16 aa      1.50771        0.157760        0.547498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38330568     iterations=    11 aa     -2.38517       -0.220125        0.650478    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50152976     iterations=    14 aa     0.823698E-01     1.17615        0.694768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06841080     iterations=    18 aa    -0.867228         2.94142       -0.571326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97397220     iterations=    12 aa     -1.49183        0.640230        -1.71367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16546921     iterations=    13 aa     0.606749       -0.671070        0.408646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79087746     iterations=     6 aa    -0.295546         1.73625         1.96953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17984282     iterations=     9 aa      1.87017        -2.28847        0.322267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42864387     iterations=    13 aa     -2.23347       -0.481117E-01    0.781906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34751568     iterations=    16 aa     -2.06699       -0.959878       -0.621357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17984282     iterations=    10 aa     0.358091        0.377485E-01    -2.46496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96406877     iterations=    12 aa    -0.966497        0.884785         1.00597    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04803937     iterations=    16 aa     -1.21924       -0.248060         1.42810    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04803937     iterations=     8 aa      1.94872         1.38348         1.41729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11132813     iterations=    10 aa      1.82983       -0.143050E-01     2.07397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50136529     iterations=    11 aa    -0.908518       -0.561021       -0.621746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04193649     iterations=     9 aa     -2.37665        0.689799       -0.773548    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04803937     iterations=    10 aa      1.67511        -1.12336        0.219640E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11132813     iterations=     7 aa    -0.944949         1.47416        0.484611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28719524     iterations=    10 aa    -0.484898       -0.378185E-01    -1.72416    
guidesymopt> BEST orientation guidesym value     -21.04803937     for aa      1.948720359         1.383475846         1.417291921     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2011310     RMS=    0.6503242470E-02
guidesymcheck> mean and sd:         0.4259629793        0.4315218601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.2708810992        2.2708810992       -3.4515723354
guidesymcheck> mean and sd:         0.3673442816        0.3001566360 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49421 E=    -120.053176936377     steps=   86 RMS= 0.67190E-02 Markov E=    -120.201131042057     t=     2989.5
guidesymopt> initial guidesym value for identity orientation=    -20.04432081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59011216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15776129     iterations=     8 aa      2.30072        0.169350         1.81488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08899279     iterations=     8 aa     0.272633         1.51267        0.729839E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93152058     iterations=    13 aa      1.76754         1.90926         1.56362    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93152058     iterations=    16 aa     -1.10256       -0.961295         2.36824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59011216     iterations=    15 aa     -1.24638         1.03983        -2.74488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35833160     iterations=     9 aa    -0.420343        0.791507         2.24871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15776129     iterations=     7 aa      1.80093       -0.839447         1.23681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33815405     iterations=    12 aa      1.85214         1.48294       -0.261749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33815405     iterations=    10 aa    -0.854563       -0.141455        -1.47434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20912336     iterations=    12 aa    -0.364338E-01   -0.500058         1.28512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59011216     iterations=    12 aa     -1.20197         1.23861        -2.89413    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93152058     iterations=    15 aa      1.08078         2.74874         1.71998    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93152058     iterations=    12 aa    -0.735197        -2.31681        -1.38594    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93152058     iterations=     6 aa     0.728697        -2.00415       -0.703771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02353439     iterations=     9 aa     0.146469         2.43188         1.29273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59011216     iterations=    21 aa     0.691697        -1.15545         2.12924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20912336     iterations=    16 aa      1.59875         2.14598        0.556907E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59011216     iterations=     9 aa     -1.00842         2.14622         1.25371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20364047     iterations=     8 aa     -2.95142       -0.513935       -0.407024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20912336     iterations=    13 aa    -0.555689        0.388549        -2.83249    
guidesymopt> BEST orientation guidesym value     -20.93152058     for aa      1.767543655         1.909263167         1.563621189     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0531769     RMS=    0.6718959595E-02
guidesymcheck> mean and sd:         0.4146217852        0.3617573082 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.5266654341        1.5266654341       -3.4068076217
      55        1.6461494882        1.6461494882       -3.1848439504
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49422 E=     -119.6623661006 steps=   75 RMS= 0.70717E-02                               t=     2989.6
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49423 E=     -118.9000145548 steps=  100 RMS= 0.71141E-02                               t=     2989.6
guidesymcheck> mean and sd:         0.4100758013        0.3365733363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49424 E=    -119.136796483840     steps=  120 RMS= 0.71639E-02 Markov E=    -120.053176936377     t=     2989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49425 E=    -119.646598690709     steps=   70 RMS= 0.67161E-02 Markov E=    -120.053176936377     t=     2989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49426 E=    -120.179906753089     steps=   67 RMS= 0.78811E-02 Markov E=    -120.053176936377     t=     2989.8
guidesymopt> initial guidesym value for identity orientation=    -20.03171564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47886308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45430841     iterations=    18 aa      2.34559        -1.60833         1.73115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04348769     iterations=    18 aa    -0.404076E-01    0.467019        -1.95311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17328465     iterations=    11 aa     0.588600        0.734471        -1.39295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26105036     iterations=    10 aa     0.299091        -2.49963       -0.411488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24556128     iterations=    11 aa    -0.355513        0.168579         2.75500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45430841     iterations=    21 aa      1.23095       -0.446418E-01    -1.46495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45430841     iterations=    12 aa      1.27589       -0.551990        -2.09355    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14279252     iterations=    14 aa    -0.925732        0.629411        0.136972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50783069     iterations=    15 aa      1.32741         1.75057        0.242265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21739522     iterations=    14 aa     -1.16638        -1.86244         1.55241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33113852     iterations=     8 aa     -3.15620        0.905730        0.688164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48533112     iterations=    16 aa     0.158103        -1.00969        -1.07193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08933909     iterations=    13 aa     -2.04825       -0.370504         1.81282    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14279252     iterations=    13 aa      2.07946       -0.251641        0.688945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32430152     iterations=    12 aa    -0.717529         1.23468        -1.40380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50783069     iterations=    19 aa     0.257071        -1.12698         1.97828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47886308     iterations=    13 aa      1.71251         1.24978       -0.174885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45430841     iterations=    26 aa     -1.54733        -1.32206       -0.104920    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26576913     iterations=    11 aa      2.28974        0.109709        -1.90520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47886308     iterations=    13 aa    -0.440194         2.30297         1.09917    
guidesymopt> BEST orientation guidesym value     -21.14279252     for aa      2.079462944       -0.2516413211        0.6889450400     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1799068     RMS=    0.7881131725E-02
guidesymcheck> mean and sd:         0.4093918634        0.3921660931 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.7147502082        1.7147502082       -3.5339670144
      55        1.7188658294        1.7188658294       -3.1625405112
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49427 E=     -119.7067301273 steps=   69 RMS= 0.70675E-02                               t=     2989.9
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49428 E=     -119.6194147232 steps=   97 RMS= 0.69373E-02                               t=     2989.9
guidesymcheck> mean and sd:         0.3610539235        0.3138253401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4975466671        2.0486780727       -3.5655949221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49429 E=    -119.015191480824     steps=  100 RMS= 0.68353E-02 Markov E=    -120.179906753089     t=     2990.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49430 E=    -119.553644898735     steps=  130 RMS= 0.75308E-02 Markov E=    -120.179906753089     t=     2990.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49431 E=    -119.208115337884     steps=  169 RMS= 0.75304E-02 Markov E=    -120.179906753089     t=     2990.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49432 E=    -119.190433633457     steps=   94 RMS= 0.79114E-02 Markov E=    -120.179906753089     t=     2990.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49433 E=    -119.555687781840     steps=   58 RMS= 0.74397E-02 Markov E=    -120.179906753089     t=     2990.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49434 E=    -120.028266408618     steps=  103 RMS= 0.69770E-02 Markov E=    -120.179906753089     t=     2990.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49435 E=    -119.727291426477     steps=   91 RMS= 0.73560E-02 Markov E=    -120.179906753089     t=     2990.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49436 E=    -120.152444063738     steps=   63 RMS= 0.50218E-02 Markov E=    -120.179906753089     t=     2990.4
guidesymopt> initial guidesym value for identity orientation=    -20.02397170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54188102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30852673     iterations=     8 aa     0.395603       -0.554902         2.86107    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13776762     iterations=     8 aa    -0.886738E-01    0.786871E-01    -2.07431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35618444     iterations=     9 aa     -1.61709       -0.505479        0.848443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22679741     iterations=    17 aa    -0.299392         2.03795        -2.20349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20824542     iterations=    12 aa     -2.26903       -0.574899        0.801775E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44265171     iterations=    15 aa      1.15205       -0.559987        -2.14060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25497760     iterations=    13 aa      1.31831        0.512240         1.78964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44299007     iterations=    15 aa     -2.36915       -0.902247         1.19777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44299007     iterations=    13 aa      1.09467        0.232227         1.89285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17173843     iterations=    11 aa      2.23289        -1.16315         1.00212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24807880     iterations=    15 aa      1.14145       -0.596182       -0.582439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30852673     iterations=     8 aa    -0.539323         2.79691        0.581643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44299007     iterations=    10 aa    -0.697559        -1.04852        -2.40455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44299007     iterations=     8 aa     -1.54192         1.57014        0.366189E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26750610     iterations=    11 aa     -1.90031       -0.474484        -1.65094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22679741     iterations=    14 aa    -0.614084        -1.71343         1.79666    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10451725     iterations=    11 aa      1.55873        -1.29160        0.438227E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22679741     iterations=    11 aa      1.23821         1.25730         1.09948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95359182     iterations=     8 aa     -1.98313        0.929759        -2.03116    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10451725     iterations=     9 aa     -1.09959        0.323618        0.729604    
guidesymopt> BEST orientation guidesym value     -21.10451725     for aa      1.558728556        -1.291598169        0.4382265312E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1524441     RMS=    0.5021767814E-02
guidesymcheck> mean and sd:         0.4156228677        0.3986361372 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.7166661843        1.7166661843       -3.6333627067
      55        1.8344036687        1.8344036687       -3.1803062251
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49437 E=     -120.3859583599 steps=  117 RMS= 0.71263E-02                               t=     2990.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49438 E=     -119.4583708761 steps=   88 RMS= 0.62812E-02                               t=     2990.5
guidesymcheck> mean and sd:         0.3824288829        0.3282743463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4288622155        1.9840409064       -3.4107350348
guidesymcheck> new minimum improves the energy from     -120.1524441     to     -120.3859584    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49439 E=    -118.501808753978     steps=  121 RMS= 0.79831E-02 Markov E=    -120.385958359949     t=     2990.6
guidesymopt> initial guidesym value for identity orientation=    -19.57773434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23696900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23696900     iterations=    14 aa      1.36859       -0.656091        -2.24601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75500023     iterations=     9 aa     0.835266        0.291498        0.231292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84025589     iterations=     6 aa     0.212939        -2.30400        -2.14414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04963862     iterations=     8 aa     -2.25945        0.838613        0.630845    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.23696900     iterations=    12 aa     -1.84454       -0.843893       -0.560255    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55562884     iterations=    17 aa      1.01344        -1.77671       -0.393403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04963862     iterations=    14 aa    -0.199062       -0.887804        -1.48547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13145698     iterations=    20 aa    -0.525124E-01     2.29488        0.900155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23696900     iterations=    18 aa    -0.233485         1.28459         1.54663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83520547     iterations=     8 aa     0.460129E-01    -2.48132         1.69322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23696900     iterations=    12 aa     -2.21931        0.591951        -1.35479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84543167     iterations=     7 aa      1.08948         1.42380         1.81097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90832899     iterations=    11 aa      1.83732        0.769433        -1.49916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89338710     iterations=    13 aa      1.66630         1.76826       -0.125147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89657490     iterations=    10 aa     0.329278        0.231121        -2.46637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69069917     iterations=     8 aa    -0.525748E-01    0.127637        -2.70079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04963862     iterations=    11 aa     -1.45491         1.80963        0.107045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81308120     iterations=    12 aa     -2.75939        0.132593       -0.623310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04963862     iterations=    15 aa     0.846326       -0.268864         1.30004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23696900     iterations=    10 aa     0.530719         1.03933        0.412628    
guidesymopt> BEST orientation guidesym value     -20.55562884     for aa      1.013437587        -1.776714705       -0.3934030895     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3859584     RMS=    0.7983108881E-02
guidesymcheck> mean and sd:         0.4411467356        0.4476270016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.9617440482        2.9617440482       -3.8050286881
guidesymcheck> mean and sd:         0.4292302781        0.3505455214 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49440 E=    -118.979707054334     steps=  111 RMS= 0.69166E-02 Markov E=    -120.385958359949     t=     2990.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49441 E=    -119.166343697233     steps=  159 RMS= 0.77268E-02 Markov E=    -120.385958359949     t=     2990.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49442 E=    -119.825959241550     steps=  112 RMS= 0.54100E-02 Markov E=    -120.385958359949     t=     2990.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49443 E=    -119.307974244028     steps=  144 RMS= 0.67638E-02 Markov E=    -120.385958359949     t=     2990.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49444 E=    -120.164600509290     steps=   79 RMS= 0.76454E-02 Markov E=    -120.385958359949     t=     2990.9
guidesymopt> initial guidesym value for identity orientation=    -19.56540880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67187040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99226518     iterations=     7 aa     -1.27691         1.95911       -0.948413E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69821015     iterations=    10 aa     0.518401       -0.697250        -2.24228    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53806169     iterations=     8 aa      1.62991        -2.35265       -0.584021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20935253     iterations=    22 aa     -2.01603       -0.883188       -0.418467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90123321     iterations=    16 aa     0.328013         2.30916        0.983920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87005611     iterations=     7 aa    -0.927508         1.56280        -1.08735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89151076     iterations=    11 aa     0.838173       -0.677861        0.241185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62036609     iterations=    15 aa      1.54180       -0.960825       -0.486214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16297135     iterations=    21 aa     0.311400         1.13137        0.711874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87005611     iterations=    16 aa      1.14997         1.32976         1.81123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16663483     iterations=    14 aa    -0.416682        -1.00489        0.695775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91654338     iterations=     9 aa    -0.341857E-02   -0.675726         1.52774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16297135     iterations=    11 aa     -2.25071        0.535257        -1.35106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75763604     iterations=     9 aa      1.04764         2.10300        -1.60046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69821015     iterations=    13 aa     -2.36101        0.909900       -0.522371    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67187040     iterations=    11 aa    -0.420709         1.09727       -0.822049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16663483     iterations=    15 aa      1.77384         1.10707       -0.285302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89151076     iterations=    16 aa     0.592987         2.23800        -1.17301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.45054464     iterations=     9 aa     -1.56905        0.545654        -1.31835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55224829     iterations=    10 aa      1.46847         2.08673       -0.286864    
guidesymopt> BEST orientation guidesym value     -20.67187040     for aa      2.132858360       -0.8901140412E-02    0.9161135992     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1646005     RMS=    0.7645435920E-02
guidesymcheck> mean and sd:         0.4355134681        0.4605577964 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.9160671941        2.9160671941       -3.6617386350
guidesymcheck> mean and sd:         0.4127498427        0.3480567561 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49445 E=    -119.530902843098     steps=   67 RMS= 0.40173E-02 Markov E=    -120.164600509290     t=     2991.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49446 E=    -120.216395885622     steps=   81 RMS= 0.67396E-02 Markov E=    -120.164600509290     t=     2991.1
guidesymopt> initial guidesym value for identity orientation=    -19.63336562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72007459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97392136     iterations=     9 aa     0.581916         2.38396        0.324047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76155643     iterations=    13 aa     0.226205         1.89811         2.22181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85292786     iterations=     6 aa     -1.88297       -0.511637        0.165467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81521464     iterations=    10 aa      1.13522        -1.44109        0.950769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93949436     iterations=     6 aa      1.43910        -2.54773        0.605682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60177621     iterations=    19 aa    -0.188324       -0.604442       -0.181517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19633498     iterations=     6 aa      2.23462       -0.565095E-01   -0.980537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17368855     iterations=     6 aa     0.236311E-01     1.21088         1.12950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24092124     iterations=    14 aa     -1.27086        -1.77507        0.200696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92875539     iterations=    12 aa    -0.278931       -0.629307E-02     1.52718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99621220     iterations=    10 aa    -0.685898        0.348572        -2.38536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92875539     iterations=     5 aa      2.77489       -0.873293        0.157452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24092124     iterations=    36 aa      1.10296       -0.241545        -1.79956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93949436     iterations=    10 aa     0.526661       -0.396678        -2.97470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19633498     iterations=     7 aa     -1.24393        0.483255        -2.07908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.57448172     iterations=     6 aa     -1.99295        0.819244         1.32008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76736697     iterations=    11 aa      1.55140         1.78377       -0.627351    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72007459     iterations=    10 aa     -1.06500        -1.49020         2.88758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92537710     iterations=     9 aa     -1.08721        -1.11176        -2.65674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71373522     iterations=    15 aa     0.534963        0.104332         1.43040    
guidesymopt> BEST orientation guidesym value     -20.72007459     for aa      1.775043761         2.082411499         1.707032988     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2163959     RMS=    0.6739602776E-02
guidesymcheck> mean and sd:         0.4196943823        0.4515966306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        3.0492104222        3.0492104222       -3.6063796123
guidesymcheck> mean and sd:         0.4020332880        0.3459626185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4615000471        2.3894860367       -3.4322602131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49447 E=    -120.035469236416     steps=  102 RMS= 0.66323E-02 Markov E=    -120.216395885622     t=     2991.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49448 E=    -120.216497514085     steps=   90 RMS= 0.61989E-02 Markov E=    -120.216395885622     t=     2991.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49449 E=    -119.832134464137     steps=  103 RMS= 0.73606E-02 Markov E=    -120.216497514085     t=     2991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49450 E=    -119.734190486213     steps=   87 RMS= 0.61078E-02 Markov E=    -120.216497514085     t=     2991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49451 E=    -120.333585858587     steps=   72 RMS= 0.73169E-02 Markov E=    -120.216497514085     t=     2991.4
guidesymopt> initial guidesym value for identity orientation=    -19.68988093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02339382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81280379     iterations=    11 aa    -0.235914         2.14383       -0.868245    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79764048     iterations=    15 aa     0.381750E-02     1.24404        -1.48277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09244595     iterations=    16 aa      1.88718        0.834833       -0.489780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64359663     iterations=     8 aa     0.316743       -0.382819       -0.588581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.42301545     iterations=     9 aa      1.42216       -0.493521         1.82898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11568253     iterations=    10 aa    -0.842525         2.15819       -0.240808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06589412     iterations=    19 aa    -0.848840        0.967777         2.42266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06565055     iterations=    22 aa     -1.32338        -1.74365        0.141269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63564175     iterations=     8 aa      1.76841       -0.290540        0.134219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06565055     iterations=    22 aa     -2.35835        0.214179       -0.951350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.35719173     iterations=    10 aa     -1.20268        -2.51663        0.625724    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79764048     iterations=    17 aa     0.826495        -1.89523       -0.531148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02339382     iterations=     9 aa     -1.02053         1.00079         2.29031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53225872     iterations=     8 aa     0.305844E-01    -2.15839         1.62723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11568253     iterations=     7 aa      1.04711        0.368460         2.40591    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79764048     iterations=     9 aa      1.97042       -0.628025        0.534075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75840800     iterations=     6 aa     -1.97556        -1.88195       -0.100755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81280379     iterations=     8 aa     0.791617       -0.770095       -0.403955E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06589412     iterations=     7 aa      1.18590       -0.614243        -2.54994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96288849     iterations=    10 aa    -0.993461        -1.54037        0.419894E-01
guidesymopt> BEST orientation guidesym value     -20.79764048     for aa     0.8264951969        -1.895229223       -0.5311483085     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3335859     RMS=    0.7316861482E-02
guidesymcheck> mean and sd:         0.4339877146        0.4835290896 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.4217914849        2.4217914849       -3.7238931542
      40        2.7549238462        2.7549238462       -3.9619293973
guidesymcheck> suggest replacing atom       40 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49452 E=     -119.8402936575 steps=   76 RMS= 0.75681E-02                               t=     2991.5
guidesymcheck> suggest replacing atom        7 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49453 E=     -120.3342711294 steps=   52 RMS= 0.57115E-02                               t=     2991.5
guidesymcheck> mean and sd:         0.4061569787        0.3477171934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4922688227        1.9867206899       -3.5328927610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49454 E=    -119.325792263629     steps=   75 RMS= 0.70902E-02 Markov E=    -120.333585858587     t=     2991.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49455 E=    -118.915487033451     steps=  118 RMS= 0.63692E-02 Markov E=    -120.333585858587     t=     2991.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49456 E=    -118.891291517925     steps=   70 RMS= 0.54491E-02 Markov E=    -120.333585858587     t=     2991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49457 E=    -120.180369364523     steps=  110 RMS= 0.72313E-02 Markov E=    -120.333585858587     t=     2991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49458 E=    -119.632443626880     steps=   87 RMS= 0.77793E-02 Markov E=    -120.333585858587     t=     2991.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49459 E=    -119.276041040039     steps=  102 RMS= 0.76104E-02 Markov E=    -120.333585858587     t=     2991.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49460 E=    -120.186172623667     steps=   89 RMS= 0.59077E-02 Markov E=    -120.333585858587     t=     2991.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49461 E=    -119.981883199921     steps=   83 RMS= 0.67270E-02 Markov E=    -120.333585858587     t=     2991.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49462 E=    -120.383719449082     steps=   66 RMS= 0.72327E-02 Markov E=    -120.333585858587     t=     2992.0
guidesymopt> initial guidesym value for identity orientation=    -19.73273625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79897272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95482549     iterations=     9 aa    -0.865113        -2.40206        0.316983    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79897272     iterations=    10 aa     0.163317        -2.16282       -0.933546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51183533     iterations=     9 aa     -1.15751       -0.935907        -1.81912    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79897272     iterations=    19 aa     -1.03330        0.453703        0.564643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89942796     iterations=     7 aa     0.919804         1.83183         1.34889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72303837     iterations=    10 aa     0.956760         1.68421         2.16012    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79897272     iterations=    20 aa      2.09455       -0.281033        0.737030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.41554115     iterations=     7 aa      1.37979         2.13773       -0.223971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06502251     iterations=     7 aa     0.321647E-01    -1.27795        -1.26166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89942796     iterations=    15 aa     -1.27563        0.534049       -0.857351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97256635     iterations=    12 aa      2.12603        -1.50135         1.60031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76115056     iterations=    10 aa     0.589484E-01    0.294219E-01     1.81435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.51183533     iterations=    13 aa     -1.81399         1.01353         1.14962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15880643     iterations=    12 aa     -1.24849        0.340348        -1.89026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15880643     iterations=    11 aa      2.12097        0.371125       -0.760491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03792146     iterations=     7 aa      1.04310        0.306601         2.34460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82764621     iterations=     7 aa     -1.05065       -0.328413        -2.12920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15880643     iterations=    17 aa      2.17215        0.191911       -0.857305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72295294     iterations=    13 aa     0.429547E-01    0.113429        -2.47299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95482549     iterations=     7 aa     -2.38905         1.67511       -0.924612    
guidesymopt> BEST orientation guidesym value     -20.79897272     for aa     0.1633167169        -2.162821116       -0.9335459170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3837194     RMS=    0.7232682332E-02
guidesymcheck> mean and sd:         0.4328828056        0.4125479097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.6461347451        2.6461347451       -4.0089571553
guidesymcheck> mean and sd:         0.4294238369        0.3405579329 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5311492004        2.5562624421       -3.9631181994
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49463 E=    -120.178794402737     steps=  122 RMS= 0.76712E-02 Markov E=    -120.383719449082     t=     2992.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49464 E=    -119.452228052066     steps=   99 RMS= 0.74630E-02 Markov E=    -120.383719449082     t=     2992.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49465 E=    -119.948358616487     steps=   61 RMS= 0.67007E-02 Markov E=    -120.383719449082     t=     2992.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49466 E=    -120.016696784153     steps=   92 RMS= 0.67901E-02 Markov E=    -120.383719449082     t=     2992.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49467 E=    -120.378678123874     steps=   82 RMS= 0.76344E-02 Markov E=    -120.383719449082     t=     2992.2
guidesymopt> initial guidesym value for identity orientation=    -19.78655252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80348154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12551941     iterations=    15 aa      1.80138         1.04407       -0.328349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01258924     iterations=     7 aa     -1.50391        -2.35666         1.33195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78712175     iterations=    11 aa     0.208314        0.122620E-01     2.62675    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13273123     iterations=     9 aa     0.785320       -0.367307         1.02277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77152397     iterations=    17 aa      2.09127       -0.560320        0.714196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66286503     iterations=     7 aa      2.43477       -0.890982       -0.246528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12551941     iterations=    13 aa      2.23763       -0.162047        -1.01888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01258924     iterations=     9 aa     -1.83550         1.30762       -0.110686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94755454     iterations=    10 aa    -0.801839        0.633632         3.10120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13273123     iterations=    15 aa      2.50487         1.49250        -1.27743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82085528     iterations=    11 aa    -0.634776E-01    -2.89795       -0.344445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80135749     iterations=    19 aa    -0.118262E-01   -0.579357E-01    -2.14413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12551941     iterations=     9 aa     -1.23998        0.584319        -2.16757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13273123     iterations=    25 aa    -0.526476       -0.874936        -2.10616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12551941     iterations=    11 aa     -1.05186       -0.360697       -0.831369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97992164     iterations=    13 aa    -0.448746        -1.36085        -1.82708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98641434     iterations=     7 aa     -1.78087       -0.711609       -0.845339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78712175     iterations=    10 aa     0.185060       -0.330143E-01     2.15779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03395470     iterations=    12 aa    -0.636956       -0.812538E-01    -1.29964    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98641434     iterations=    10 aa     -1.64326       -0.921381       -0.668456    
guidesymopt> BEST orientation guidesym value     -20.80348154     for aa    -0.6452049619        0.9065036401       -0.3620163683     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3786781     RMS=    0.7634409252E-02
guidesymcheck> mean and sd:         0.4043111069        0.3292828494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4008520599        1.4008520599       -3.9744057697
guidesymcheck> mean and sd:         0.4239694732        0.4262031752 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.7858060660        3.8611470020       -3.9551727093
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49468 E=    -118.618382987193     steps=  133 RMS= 0.73664E-02 Markov E=    -120.378678123874     t=     2992.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49469 E=    -118.877304387391     steps=   73 RMS= 0.70149E-02 Markov E=    -120.378678123874     t=     2992.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49470 E=    -120.382207035152     steps=   80 RMS= 0.78630E-02 Markov E=    -120.378678123874     t=     2992.5
guidesymopt> initial guidesym value for identity orientation=    -19.80309643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84325456    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84325456     iterations=    21 aa    -0.170360         1.15395        -1.15642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82534154     iterations=    14 aa     -3.04769       -0.592168        0.686678E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00774030     iterations=    13 aa    -0.148270         2.47218       -0.999729    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84325456     iterations=    14 aa     -1.10545        -1.28379         2.77801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10554599     iterations=    12 aa     -1.24895         2.15287         1.43388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10554599     iterations=    12 aa     -1.23456        0.652259        -2.23862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18109288     iterations=     9 aa     0.788333        0.493422       -0.333044    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84325456     iterations=    17 aa      2.23088        0.591897         1.20837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18109288     iterations=    14 aa    -0.843053         1.05711         2.70509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03236417     iterations=    11 aa      1.51499        0.265204E-01    -1.62623    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84325456     iterations=    17 aa     0.310100         1.25624        -1.82968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76065826     iterations=     8 aa    -0.177886         2.26643        0.178227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63018814     iterations=     9 aa     -1.43274        -1.89247       -0.705196    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84325456     iterations=     9 aa      2.21957        0.214255         1.03963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00855629     iterations=    11 aa     0.394845         2.13851        -1.18973    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84325456     iterations=    15 aa     -1.32183        -2.12800        -1.48743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17491669     iterations=     9 aa    -0.280461E-02   -0.882443        -1.11470    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10554599     iterations=     8 aa     -1.31234         2.13579         1.45361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66528499     iterations=    11 aa     -1.31776         1.85772        -1.70927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82534154     iterations=    14 aa    -0.307516        -3.15785        0.749803E-01
guidesymopt> BEST orientation guidesym value     -20.84325456     for aa      2.230879410        0.5918967089         1.208370412     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3822070     RMS=    0.7862979211E-02
guidesymcheck> mean and sd:         0.4235065056        0.4649533933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.9837682570        2.9837682570       -3.9687212510
guidesymcheck> mean and sd:         0.3957097688        0.3477007455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49471 E=    -119.768675714340     steps=  123 RMS= 0.79728E-02 Markov E=    -120.382207035152     t=     2992.6
guidesymopt> initial guidesym value for identity orientation=    -20.22661054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73987005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71526717     iterations=     9 aa     0.430910        -2.44254        0.843635    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73987005     iterations=    15 aa     -2.32753       -0.912843E-02   -0.831671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65274864     iterations=    10 aa    -0.932727       -0.712717       -0.178294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58103678     iterations=     8 aa      1.52029         2.06341        0.571935E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22169298     iterations=    14 aa      3.13372        0.362494       -0.918227E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06484223     iterations=    11 aa      1.42448        -1.45200        0.249335E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50304796     iterations=    10 aa    -0.788516E-01     1.99970       -0.987770    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41931189     iterations=    16 aa     -1.50723         1.33052       -0.362398E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06484223     iterations=     8 aa     0.731208        -1.93664       -0.492561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28664700     iterations=     9 aa     -1.16982       -0.635561        0.651979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65274864     iterations=     9 aa     0.750703         1.86840        0.563607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01972606     iterations=     5 aa     0.277997       -0.352163       -0.726180    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58103678     iterations=     6 aa      2.54358        0.666368       -0.445781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34534884     iterations=     8 aa    -0.964124        -2.41930       -0.631707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68295314     iterations=     8 aa    -0.810439       -0.448844         1.66904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49123997     iterations=    20 aa     -2.13089        -2.05251       -0.283315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38075566     iterations=     5 aa    -0.254195         1.67523        0.569578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25908926     iterations=     7 aa     0.697666        -1.89015        -1.18981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65815895     iterations=     7 aa     -2.29148       -0.146017        0.567707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18138962     iterations=     8 aa     -1.56898       -0.245952        0.872627E-01
guidesymopt> BEST orientation guidesym value     -21.06484223     for aa      1.424482263        -1.451997371        0.2493350543E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7686757     RMS=    0.7972817147E-02
guidesymcheck> mean and sd:         0.4586467197        0.4594991783 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        2.0673089436        2.0673089436       -3.7480924100
       7        2.4123809752        2.4123809752       -3.6417367146
guidesymcheck> suggest replacing atom        7 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49472 E=     -119.7709064298 steps=   62 RMS= 0.29938E-02                               t=     2992.6
guidesymcheck> suggest replacing atom       40 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49473 E=     -119.6449507842 steps=   99 RMS= 0.67646E-02                               t=     2992.7
guidesymcheck> mean and sd:         0.4269732735        0.3828273002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.2619694954        2.9858829083       -3.7861476859
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49474 E=    -119.457399614073     steps=  120 RMS= 0.56480E-02 Markov E=    -119.768675714340     t=     2992.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49475 E=    -119.728103576826     steps=  113 RMS= 0.65176E-02 Markov E=    -119.768675714340     t=     2992.8
guidesymopt> initial guidesym value for identity orientation=    -20.20664611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39853970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44391607     iterations=     8 aa     0.383444         1.88504         1.88553    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46826356     iterations=     7 aa     -1.61979        -2.44508       -0.218701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31900878     iterations=    11 aa    -0.427281       -0.895737         1.32192    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57744338     iterations=    12 aa     -2.06642         1.58942        -1.04445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51136327     iterations=    11 aa    -0.510675        -1.95354        0.275809    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58806646     iterations=     8 aa     -1.70944         1.42723       -0.265188    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58806646     iterations=    19 aa    -0.846893        -2.82403         1.45493    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58806646     iterations=    21 aa     -1.59750        -2.14037         1.31289    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58806646     iterations=     7 aa     -2.10206        0.707150        0.144651    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58806646     iterations=    17 aa    -0.351920E-01    -1.14804        -2.09235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54086357     iterations=     8 aa      1.35864         1.03980         2.43242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44391607     iterations=     6 aa     -1.58979       -0.190155        0.791754E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42186560     iterations=    14 aa     0.790045         2.06507        0.534272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27405347     iterations=    11 aa    -0.678944         1.67114        0.930478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26061368     iterations=    11 aa      2.60987       -0.448168        0.790508    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66635670     iterations=     9 aa     -2.35532        0.592101        -1.07606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23312410     iterations=     6 aa      1.83483        0.356307        0.766471    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93977944     iterations=     9 aa     0.265018         1.25405        -1.68873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66635670     iterations=    10 aa    -0.814652         1.07797         2.58064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57619831     iterations=    10 aa     0.913499       -0.598574        0.520342    
guidesymopt> BEST orientation guidesym value     -20.93977944     for aa     0.2650175013         1.254048294        -1.688726697     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -119.7281036     RMS=    0.6517555589E-02
guidesymcheck> mean and sd:         0.4581863151        0.4246376276 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.9012318775        1.9012318775       -3.7078253314
       7        2.4805953088        2.4805953088       -3.6966633593
guidesymcheck> suggest replacing atom        7 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49476 E=     -118.8665099083 steps=   84 RMS= 0.73267E-02                               t=     2992.9
guidesymcheck> suggest replacing atom       47 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49477 E=     -119.9069544980 steps=   88 RMS= 0.59354E-02                               t=     2993.0
guidesymcheck> mean and sd:         0.4528675150        0.3814529596 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0053382242        2.5488623730       -3.6136125616
guidesymcheck> new minimum improves the energy from     -119.7281036     to     -119.9069545    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49478 E=    -119.573589644988     steps=   69 RMS= 0.76230E-02 Markov E=    -119.906954498010     t=     2993.0
guidesymopt> initial guidesym value for identity orientation=    -20.14851939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78328148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25142539     iterations=     7 aa    -0.977832         1.18598         1.18050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25142539     iterations=    19 aa    -0.722543        -1.59461       -0.574179    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78328148     iterations=    15 aa     -2.38283        0.600118       -0.744991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51658885     iterations=    12 aa    -0.127905        -1.35931         1.25192    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80598543     iterations=    13 aa    -0.862010        0.697518        0.138352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72911660     iterations=    15 aa     0.232739         2.22997       -0.946264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60068409     iterations=    19 aa     0.320906         2.40811       -0.711390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72911660     iterations=    12 aa     -1.58000         1.37135        0.181052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25696486     iterations=     9 aa     -3.00836        0.696626        0.284141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25696486     iterations=    12 aa     0.173691       -0.131805         1.85625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58378012     iterations=    10 aa     0.900468       -0.292743        -2.20274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25532114     iterations=     8 aa      1.01047         2.08924        0.783958    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80598543     iterations=     9 aa     0.956747         1.24211        -2.52186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01428498     iterations=    11 aa     -1.19258        0.944155        0.749151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23339574     iterations=     6 aa      2.31550        -1.52645       -0.213688E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78328148     iterations=    14 aa     0.811687        0.172543       -0.605008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33269547     iterations=     7 aa     0.150681         2.54746        -1.19961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25532114     iterations=     9 aa    -0.950577       -0.894788E-01   -0.555326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78328148     iterations=     9 aa     0.839236       -0.536994        -2.05272    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80598543     iterations=    20 aa     0.133679         1.25641        -1.62427    
guidesymopt> BEST orientation guidesym value     -20.80598543     for aa     0.1336788110         1.256407902        -1.624273067     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9069545     RMS=    0.7623036454E-02
guidesymcheck> mean and sd:         0.4528714929        0.3569405401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9063057029        1.9063057029       -3.5241492162
guidesymcheck> mean and sd:         0.4454230216        0.3486870337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5340417095        2.5549823407       -3.2597042927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49479 E=    -119.539688931401     steps=   87 RMS= 0.79330E-02 Markov E=    -119.906954498010     t=     2993.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49480 E=    -119.238870348642     steps=   72 RMS= 0.72895E-02 Markov E=    -119.906954498010     t=     2993.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49481 E=    -120.013412825233     steps=   90 RMS= 0.73392E-02 Markov E=    -119.906954498010     t=     2993.2
guidesymopt> initial guidesym value for identity orientation=    -20.36392305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51142760    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45364739     iterations=    19 aa    -0.603319E-01    0.459483        -2.05905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45364739     iterations=     9 aa    -0.373688       -0.264670         1.99482    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45650122     iterations=     7 aa    -0.664382        0.842053E-01    -2.13408    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72330614     iterations=    10 aa     -1.35692         1.81626        0.667810E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23049396     iterations=    11 aa      1.84281       -0.269663        -1.61341    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82856227     iterations=     8 aa    -0.459205         1.10254         2.54334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78141650     iterations=    18 aa    -0.296515        -1.09581        0.942955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54771806     iterations=    17 aa    -0.560532        -1.29874        -1.92392    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82856227     iterations=    20 aa     -2.06928         1.62390        -1.14992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22136496     iterations=    20 aa     -1.70550        0.637664        0.106040E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82856227     iterations=     8 aa     0.617779        0.613923        0.383433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22779661     iterations=    10 aa     0.390781        0.222833       -0.751484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78141650     iterations=    10 aa     0.503334         2.06406        0.673068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78141650     iterations=    16 aa    -0.431923        -1.02668        0.704199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51142760     iterations=    10 aa    -0.814464       -0.324968         1.41066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78141650     iterations=    11 aa      1.23155         1.64994        0.185272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11673142     iterations=    10 aa    -0.789143E-01     2.26551        0.170801E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23049396     iterations=    15 aa      1.79904       -0.431527E-01    -1.44596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72330614     iterations=     9 aa    -0.228005       -0.960866        -1.61266    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05060018     iterations=    13 aa     0.441468        -2.08438       -0.742030    
guidesymopt> BEST orientation guidesym value     -21.05060018     for aa     0.4414682896        -2.084381246       -0.7420302384     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0134128     RMS=    0.7339158211E-02
guidesymcheck> mean and sd:         0.4224487765        0.3272865264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5867126911        1.5867126911       -3.4891116666
guidesymcheck> mean and sd:         0.4018335850        0.2687189691 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49482 E=    -119.948619997443     steps=   86 RMS= 0.60582E-02 Markov E=    -120.013412825233     t=     2993.3
guidesymopt> initial guidesym value for identity orientation=    -20.34046349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44151369    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70599115     iterations=    14 aa      1.09693        0.182351         2.09678    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82144608     iterations=    14 aa     -1.25441        0.579511        -2.17522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45242768     iterations=     7 aa     0.216211E-01    -1.12579        -2.05245    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82606857     iterations=    13 aa     -2.24156       -0.784220         1.31467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38976281     iterations=    10 aa     0.882374        -2.71854       -0.435483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39606386     iterations=    10 aa      1.85905        0.636487        -1.36821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03813771     iterations=     8 aa    -0.424103E-01   -0.678239        -2.88752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38976281     iterations=     7 aa    -0.312250       -0.433875         2.61391    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92629662     iterations=    28 aa      1.29402        -1.61570       -0.184476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38976281     iterations=    10 aa    -0.165510        0.404058        -1.57700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39606386     iterations=    12 aa      2.24034       -0.248222        -1.87866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82606857     iterations=     5 aa     -1.04549         1.77830       -0.280538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38976281     iterations=    11 aa    -0.396614        0.324831E-01    0.593356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82144608     iterations=    13 aa     -2.19906         1.71210         1.66558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59853637     iterations=     8 aa      2.23016        -1.91393         1.12675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82606857     iterations=     7 aa     -1.14292         1.71103       -0.209567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38976281     iterations=     9 aa      2.42996        -1.29006       -0.576664E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28890813     iterations=     6 aa      1.60823         1.26154         1.28226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82144608     iterations=    13 aa    -0.118642        -1.15158         1.18311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39606386     iterations=    11 aa    -0.481434         1.74094        0.785741    
guidesymopt> BEST orientation guidesym value     -20.92629662     for aa      1.294016308        -1.615704554       -0.1844762881     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9486200     RMS=    0.6058209517E-02
guidesymcheck> mean and sd:         0.4513201879        0.3109203642 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4444818278        0.2934663349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49483 E=    -119.750365903298     steps=   88 RMS= 0.60389E-02 Markov E=    -119.948619997443     t=     2993.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49484 E=    -119.478554156853     steps=  173 RMS= 0.62826E-02 Markov E=    -119.948619997443     t=     2993.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49485 E=    -119.948859012955     steps=  114 RMS= 0.58417E-02 Markov E=    -119.948619997443     t=     2993.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49486 E=    -119.416569001490     steps=  119 RMS= 0.64631E-02 Markov E=    -119.948859012955     t=     2993.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49487 E=    -120.088779330121     steps=  117 RMS= 0.77048E-02 Markov E=    -119.948859012955     t=     2993.6
guidesymopt> initial guidesym value for identity orientation=    -20.06284625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65745835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35608458     iterations=     6 aa    -0.262654         2.07005        -1.38158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36468213     iterations=    11 aa      2.02631        -1.14746        0.747675    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25891293     iterations=     9 aa    -0.889642        -1.91923         1.84502    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73724884     iterations=    10 aa     0.631752        0.631995        0.753329E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40349199     iterations=     9 aa     -2.31021        -1.01942         1.04628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35050084     iterations=    10 aa     0.186899         2.05516         1.97477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12738858     iterations=    10 aa     -1.26000        -1.52191        0.927834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22952241     iterations=     6 aa    -0.170265        0.160474         1.79597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12738858     iterations=    10 aa     0.280386         1.56342         1.99519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21802030     iterations=     9 aa     0.158876        0.377319        0.475731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70471196     iterations=    14 aa     0.321206         2.12171        0.737495    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73724884     iterations=    19 aa     0.959090       -0.952720        -2.82150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22952241     iterations=    11 aa    -0.139629        -2.93478        0.116876E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39836794     iterations=    12 aa     -1.23630         2.53814        0.603852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49723522     iterations=    11 aa    -0.997646       -0.803045        -2.70309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36468213     iterations=    13 aa    -0.440822        0.815761        0.260182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25726718     iterations=     8 aa     0.747421         1.60964       -0.212371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39836794     iterations=    12 aa     -3.06972        0.871377        0.766233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06651060     iterations=     8 aa     -1.12984        0.571355         2.26634    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73724884     iterations=    10 aa     -1.14625        -1.95093        0.276648    
guidesymopt> BEST orientation guidesym value     -20.73724884     for aa     0.6317519600        0.6319950609        0.7533288972E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0887793     RMS=    0.7704766659E-02
guidesymcheck> mean and sd:         0.5128184843        0.4037518892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8747222616        1.8747222616       -3.6691722062
guidesymcheck> mean and sd:         0.4751899607        0.3509637490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0340072941        2.2298692077       -3.3496105519
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49488 E=    -118.952121125605     steps=   72 RMS= 0.77201E-02 Markov E=    -120.088779330121     t=     2993.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49489 E=    -120.048607445491     steps=   80 RMS= 0.77363E-02 Markov E=    -120.088779330121     t=     2993.8
guidesymopt> initial guidesym value for identity orientation=    -20.28867310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09870396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51623892     iterations=    13 aa      1.43299        -2.86797        -1.36658    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69096626     iterations=     8 aa     -2.04176        0.384283        0.800981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96412509     iterations=     7 aa     -2.26744         1.62070        -1.22191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96412509     iterations=     9 aa     0.977648       -0.270532        -2.04480    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09870396     iterations=    15 aa     0.543570         1.25731        -2.20424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54388740     iterations=     7 aa     0.105409       -0.535612         1.38163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96412509     iterations=    15 aa     -2.48128        0.163706       -0.856318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20243736     iterations=    15 aa      1.26951        0.118442       -0.137906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74022100     iterations=     8 aa     0.855801       -0.578029        0.254249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67464605     iterations=    12 aa    -0.532658       -0.912341        -2.04083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96412509     iterations=    13 aa     0.429703        -2.45822        0.874040    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09870396     iterations=    13 aa    -0.657609        -2.28968        -1.26770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96412509     iterations=     9 aa    -0.805602E-02    0.911181         1.40838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33505940     iterations=     8 aa     -1.59559        -2.16098        0.806244E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33505940     iterations=     6 aa     0.778287E-01    -2.78242        0.462340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32535860     iterations=    15 aa    -0.137957E-01   -0.101280       -0.723028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38603872     iterations=     7 aa      2.54694       -0.631714E-01     1.15367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74022100     iterations=    10 aa    -0.380862         2.18156       -0.772218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50259556     iterations=     9 aa      2.12432       -0.388560        -2.50219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18989983     iterations=     8 aa      1.73633         1.15161        0.613970    
guidesymopt> BEST orientation guidesym value     -21.09870396     for aa     0.5435702355         1.257307289        -2.204243702     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0486074     RMS=    0.7736345913E-02
guidesymcheck> mean and sd:         0.4135166971        0.3102313007 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4144342794        0.3127760632 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49490 E=    -119.710872434524     steps=   95 RMS= 0.59560E-02 Markov E=    -120.048607445491     t=     2993.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49491 E=    -119.927820152222     steps=   78 RMS= 0.68325E-02 Markov E=    -120.048607445491     t=     2993.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49492 E=    -119.649266524862     steps=  135 RMS= 0.54627E-02 Markov E=    -120.048607445491     t=     2994.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49493 E=    -119.345017146525     steps=  113 RMS= 0.78904E-02 Markov E=    -120.048607445491     t=     2994.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49494 E=    -120.048960507074     steps=   78 RMS= 0.69786E-02 Markov E=    -120.048607445491     t=     2994.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49495 E=    -118.991838191564     steps=  197 RMS= 0.72789E-02 Markov E=    -120.048960507074     t=     2994.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49496 E=    -120.047383915150     steps=   58 RMS= 0.78097E-02 Markov E=    -120.048960507074     t=     2994.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49497 E=    -119.823487520114     steps=   83 RMS= 0.78729E-02 Markov E=    -120.047383915150     t=     2994.3
guidesymopt> initial guidesym value for identity orientation=    -20.40983623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23089766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07911149     iterations=     9 aa     0.978681       -0.631513        -2.64924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83779050     iterations=    11 aa    -0.635735       -0.843626        0.220442    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52193485     iterations=    10 aa      1.70607        0.815830        -1.53774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92004191     iterations=    22 aa      1.12234        0.400445         1.88211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78939909     iterations=    10 aa     -2.54890       -0.743564         1.14384    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23089766     iterations=    16 aa     -1.19993       -0.746393         2.28736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92004191     iterations=    21 aa      1.05613       -0.998780E-01     1.10538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07911149     iterations=    11 aa     -2.44241       -0.213265       -0.747763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32357084     iterations=     6 aa     -1.23352         1.65869        -1.72873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32357084     iterations=     8 aa      1.44974        0.161563       -0.307299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78939909     iterations=    13 aa      2.08885         1.82277        -1.24351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07911149     iterations=    11 aa     0.106639        0.861539         1.10038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83779050     iterations=    13 aa      2.19179        0.222338       -0.827933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52193485     iterations=    10 aa     0.377925        -1.48584        0.528528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34921076     iterations=    10 aa    -0.888582        -2.77099       -0.319807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83779050     iterations=    16 aa     -2.28517         1.68156         1.63623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40741041     iterations=     7 aa      1.47501       -0.133456        -1.94953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92004191     iterations=    14 aa     0.871082E-01     2.33197        -1.00591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83779050     iterations=    13 aa     -1.06676       -0.282354       -0.982442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06813148     iterations=     5 aa    -0.136691        0.651216        0.337249    
guidesymopt> BEST orientation guidesym value     -21.23089766     for aa     -1.199929374       -0.7463926838         2.287364478     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8234875     RMS=    0.7872922321E-02
guidesymcheck> mean and sd:         0.4022503213        0.3212672768 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4052987566        0.3055487538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4144715331        2.0162729092       -3.5829830187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49498 E=    -119.383576716398     steps=  135 RMS= 0.76753E-02 Markov E=    -119.823487520114     t=     2994.4
guidesymopt> initial guidesym value for identity orientation=    -20.26053248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84889280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13909442     iterations=    11 aa      2.50997         1.94043        0.515607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16142569     iterations=    14 aa     0.486994        0.238898         2.13048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76019187     iterations=    13 aa     0.259043         1.01875        0.983851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39556422     iterations=     9 aa      2.19370        0.366503         2.50938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41027878     iterations=    13 aa    -0.320820         2.62669        0.764114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47450210     iterations=    14 aa     0.423626         2.46411       -0.941985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76019187     iterations=    12 aa     0.913813        0.454410       -0.585498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39556422     iterations=    12 aa     -2.05072        0.538569         1.78740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76019187     iterations=    18 aa     -1.74976        -1.23807       -0.194719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16142569     iterations=     7 aa     -2.05260         1.75298       -0.464784E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67807810     iterations=    10 aa    -0.679366         1.94544       -0.543230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28386704     iterations=    14 aa     0.408908E-01    0.137077E-01   -0.226665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62667947     iterations=    12 aa      1.20495         1.62221        0.160144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59656997     iterations=     7 aa      2.38668       -0.423198        0.989952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12259358     iterations=    12 aa     0.232697         2.54080       -0.496586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62667947     iterations=    11 aa    -0.668273       -0.907991        0.232842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76019187     iterations=    15 aa    -0.503295         1.16115         2.14607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29416609     iterations=     7 aa     0.380397        0.158037       -0.419343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41481013     iterations=    13 aa     -1.02247        0.158288        -2.04249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97435430     iterations=    13 aa     -1.68481        -1.00749         1.88198    
guidesymopt> BEST orientation guidesym value     -20.84889280     for aa      2.194805248       -0.2386562226        0.8727805733     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.3835767     RMS=    0.7675328431E-02
guidesymcheck> mean and sd:         0.4529959092        0.3621661261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6478785077        1.6478785077       -3.6764994644
guidesymcheck> mean and sd:         0.4874098111        0.4214844654 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49499 E=    -119.847311804780     steps=   75 RMS= 0.77905E-02 Markov E=    -119.383576716398     t=     2994.5
guidesymopt> initial guidesym value for identity orientation=    -20.11405803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48654986    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72818962     iterations=     9 aa     -1.90435        0.797670        0.399103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58041129     iterations=     7 aa      1.04755         1.39066       -0.671887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56342101     iterations=    20 aa    -0.998898        0.655602        -2.35677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19658118     iterations=     6 aa    -0.135859         2.15105        -2.20811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44302815     iterations=    16 aa      1.14759       -0.277661         1.33552    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96429058     iterations=    15 aa     -1.04434       -0.410762         2.36446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76576441     iterations=    12 aa     0.655837        0.797520        0.224275    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70501182     iterations=    12 aa      1.91230         1.76510        -1.78941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17826458     iterations=    17 aa     -1.20070         2.85490       -0.485689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70501182     iterations=     7 aa      1.01671       -0.664413        0.405901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52441370     iterations=    17 aa     0.858405       -0.234342        0.993255    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20136440     iterations=    10 aa    -0.558898        0.898611       -0.240131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15685110     iterations=     9 aa      2.63840       -0.381060       -0.183192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29716023     iterations=     7 aa     0.897145         1.53892       -0.857686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29716023     iterations=     9 aa     0.950496E-01     1.70387       -0.164717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56342101     iterations=    12 aa    -0.126109       -0.979839         1.35338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58041129     iterations=    11 aa      1.54958         1.00230        -1.17280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16460646     iterations=     9 aa     0.426742        0.246949        -3.10385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20016046     iterations=    11 aa    -0.413471        -1.57452         2.28479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76576441     iterations=    10 aa     -1.96281       -0.851458       -0.415289    
guidesymopt> BEST orientation guidesym value     -21.20136440     for aa    -0.5588982242        0.8986106991       -0.2401306254     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8473118     RMS=    0.7790474278E-02
guidesymcheck> mean and sd:         0.4235870016        0.4199522301 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.6973782235        1.6973782235       -2.8057526919
      39        1.7812850561        1.7812850561       -3.3410474624
guidesymcheck> suggest replacing atom       39 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49500 E=     -118.9913099482 steps=   68 RMS= 0.67505E-02                               t=     2994.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49501 E=     -118.6910327840 steps=   69 RMS= 0.74893E-02                               t=     2994.6
guidesymcheck> mean and sd:         0.3894703215        0.3486915816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.4837509808        2.5762541113       -2.5009884184
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49502 E=    -119.493915545742     steps=  101 RMS= 0.54955E-02 Markov E=    -119.847311804780     t=     2994.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49503 E=    -119.749459298365     steps=  125 RMS= 0.64350E-02 Markov E=    -119.847311804780     t=     2994.7
guidesymopt> initial guidesym value for identity orientation=    -20.39081132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49021915    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77751603     iterations=    27 aa    -0.222539         2.45993        0.950971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43693868     iterations=    18 aa    -0.624043E-01   -0.808447        0.432578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39682020     iterations=    11 aa     0.911263        -1.61249       -0.849154    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06668021     iterations=     9 aa      1.33361        -1.82823        0.122414E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54126849     iterations=     8 aa     0.895223         2.04629        -1.97628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70053244     iterations=    19 aa     -1.30948        0.764069        -2.39090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37223125     iterations=     6 aa    -0.779522        -1.55632        -1.20045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87899720     iterations=     9 aa     -2.01643        0.736119        0.743296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77751603     iterations=    28 aa      2.11265        0.866773       -0.331608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84946894     iterations=    14 aa      1.19446       -0.252070         1.06017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77751603     iterations=    24 aa    -0.716664         2.46359         1.10264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38088284     iterations=    10 aa     0.249402       -0.313735       -0.648014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53177806     iterations=     9 aa      2.07131        0.400941        0.165266E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54126849     iterations=     7 aa     -1.47866        -1.55193         1.86050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85365239     iterations=    13 aa    -0.839669        -1.94454        0.478274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66465915     iterations=     8 aa     -1.74726        -1.61996        0.136119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47210513     iterations=    15 aa    -0.817764        -1.16224         1.74351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78098144     iterations=     9 aa     0.712531       -0.708921       -0.930457E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53177806     iterations=    14 aa    -0.984299        0.491056        -1.15844    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06668021     iterations=    17 aa     0.941180        0.836523        -2.66375    
guidesymopt> BEST orientation guidesym value     -21.06668021     for aa      1.333605995        -1.828233509        0.1224142765E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7494593     RMS=    0.6434951733E-02
guidesymcheck> mean and sd:         0.4494991130        0.3357847405 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4536591104        0.3483973543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6155619164        2.0294952528       -3.6233626609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49504 E=    -119.986131651218     steps=   90 RMS= 0.64936E-02 Markov E=    -119.749459298365     t=     2994.8
guidesymopt> initial guidesym value for identity orientation=    -20.44940903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88873369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86658292     iterations=     7 aa      2.14970       -0.430514        -1.04644    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93986327     iterations=     8 aa     -2.14703        0.684370         1.90309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69552826     iterations=    13 aa      1.44738         1.34684         2.40912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57293809     iterations=     9 aa     -2.35937       -0.537015         1.67513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86621453     iterations=    14 aa     -1.75041        -1.13251       -0.233308    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93986327     iterations=    15 aa      2.43447       -0.849907        -2.16796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63249864     iterations=    17 aa     0.446846        0.325577         2.55442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51660309     iterations=    12 aa      2.62373       -0.943076       -0.231254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83960142     iterations=    19 aa     0.957209       -0.534044        0.810586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86658292     iterations=    10 aa      2.11040        0.535061E-01   -0.790232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69552826     iterations=     8 aa    -0.443419        -1.55114        -1.69960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86658292     iterations=    14 aa     -1.23299        0.554187        -1.89371    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41159587     iterations=    12 aa     -1.02815       -0.270361         2.25951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86658292     iterations=    28 aa     -1.05848       -0.420811       -0.503311    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41159587     iterations=    10 aa    -0.877629        0.215474         1.34905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69552826     iterations=    10 aa    -0.212836E-01     1.90087        -1.06834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59378209     iterations=    10 aa      1.09677        -2.31928        0.886521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93986327     iterations=    10 aa    -0.607718         1.68034        0.741395    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41159587     iterations=     6 aa      2.55573        0.364515         1.01652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70227832     iterations=     8 aa     -2.25353        0.787086       -0.983357    
guidesymopt> BEST orientation guidesym value     -21.41159587     for aa    -0.8776289514        0.2154738578         1.349048169     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9861317     RMS=    0.6493576406E-02
guidesymcheck> mean and sd:         0.4314159584        0.3751986219 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4319137861        0.4077010873 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1793587406        3.3311124004       -3.2235297618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49505 E=    -119.986185964963     steps=   78 RMS= 0.62789E-02 Markov E=    -119.986131651218     t=     2994.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49506 E=    -119.998401105080     steps=   72 RMS= 0.57455E-02 Markov E=    -119.986185964963     t=     2994.9
guidesymopt> initial guidesym value for identity orientation=    -20.42288705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93089023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58433939     iterations=     8 aa     0.681825        -2.41559        0.756212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73269536     iterations=    16 aa     0.806527       -0.465318        0.708177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46486995     iterations=    14 aa      1.50119        -2.69153       -0.319536    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27988335     iterations=    10 aa     -1.79307        -2.02289        -1.18221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73269536     iterations=    13 aa      2.72795         1.28268        -1.43707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71046134     iterations=     8 aa    -0.592797         1.05448         1.94386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72863485     iterations=    14 aa     0.282574         1.74944        0.242135E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59997380     iterations=    17 aa     0.761817        -1.73787        -1.70120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93089023     iterations=    15 aa      2.24156        0.558271       -0.481177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81351795     iterations=     8 aa      2.06034        -1.66240        -1.60191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93089023     iterations=    18 aa      1.58493         1.61827        0.980929E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81351795     iterations=    13 aa     -1.28426        0.512587        -2.14848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47849284     iterations=    11 aa      2.27264        -1.50396       -0.125530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29678085     iterations=     6 aa    -0.248910         2.63423        -1.57635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93089023     iterations=    16 aa     -1.88469         2.14670         1.34176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79891845     iterations=    11 aa     -2.44763        0.349182       -0.779096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81351795     iterations=     8 aa    -0.329955         2.20937         1.03667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93089023     iterations=     7 aa      2.38606       -0.103563       -0.762183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30787404     iterations=     7 aa     -1.78907       -0.517512E-01   -0.479765    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33015263     iterations=     7 aa      2.27071        0.443978         1.18533    
guidesymopt> BEST orientation guidesym value     -21.33015263     for aa      2.270705060        0.4439779912         1.185331357     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9984011     RMS=    0.5745476259E-02
guidesymcheck> mean and sd:         0.4165313729        0.3396035522 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7827345938        1.7827345938       -3.4294192840
guidesymcheck> mean and sd:         0.4165302388        0.3545295566 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7709911438        3.5537257376       -3.4294192840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49507 E=    -120.293492301847     steps=  152 RMS= 0.44459E-02 Markov E=    -119.998401105080     t=     2995.0
guidesymopt> initial guidesym value for identity orientation=    -20.59637311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88069307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15797827     iterations=    16 aa     0.134645        0.831836        -1.49543    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24575691     iterations=    20 aa      1.31689       -0.416401        0.928793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62403597     iterations=     9 aa      1.91981       -0.398409       -0.523771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46898663     iterations=     8 aa     -2.14875        -1.22920        -1.17675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64784842     iterations=     8 aa     -1.51392        -1.06544        0.754448    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14073008     iterations=     9 aa     -2.34478       -0.829963         1.35352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89010465     iterations=    15 aa     0.678842        -1.23234         2.20175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00377252     iterations=    14 aa      1.17730       -0.100046        -1.37519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00377252     iterations=    12 aa     0.604637        0.910019        0.539404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88988778     iterations=    11 aa     -1.70513       -0.487384         1.20332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62403597     iterations=     7 aa      1.09044         1.78423         1.07797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60347780     iterations=     7 aa    -0.492027        -2.88693        0.347657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68144560     iterations=     8 aa    -0.527706E-02   -0.636534E-01   -0.534332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58260843     iterations=    17 aa      1.07899         2.24711       -0.432184E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61175762     iterations=    11 aa    -0.526555        0.962204       -0.417101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73774504     iterations=    23 aa     0.429655         2.85658       -0.510172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73103184     iterations=    12 aa     0.681505         1.89202         1.82897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00377252     iterations=    12 aa     -2.15321        0.974893        -1.26556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79156722     iterations=    16 aa    -0.836015         2.37495         1.13346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88069307     iterations=     8 aa     0.615550        -1.13592         2.72290    
guidesymopt> BEST orientation guidesym value     -21.61175762     for aa    -0.5265545937        0.9622036474       -0.4171009504     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2934923     RMS=    0.4445939769E-02
guidesymcheck> mean and sd:         0.3752744393        0.3536460032 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.5027988975        1.5027988975       -3.0996654532
       5        1.5187797395        1.5187797395       -3.7986196306
guidesymcheck> suggest replacing atom        5 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49508 E=     -119.9742297581 steps=   52 RMS= 0.70089E-02                               t=     2995.1
guidesymcheck> suggest replacing atom       31 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49509 E=     -119.2033893237 steps=   77 RMS= 0.66925E-02                               t=     2995.1
guidesymcheck> mean and sd:         0.3980569365        0.4058979208 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0552976266        3.5580965241       -2.5072714914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49510 E=    -119.600240076623     steps=   91 RMS= 0.71320E-02 Markov E=    -120.293492301847     t=     2995.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49511 E=    -118.858897899694     steps=   88 RMS= 0.61707E-02 Markov E=    -120.293492301847     t=     2995.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49512 E=    -120.293499571169     steps=   58 RMS= 0.50933E-02 Markov E=    -120.293492301847     t=     2995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49513 E=    -119.024190547315     steps=   94 RMS= 0.67446E-02 Markov E=    -120.293499571169     t=     2995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49514 E=    -120.292679372888     steps=   59 RMS= 0.70339E-02 Markov E=    -120.293499571169     t=     2995.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49515 E=    -119.766150826429     steps=  115 RMS= 0.50246E-02 Markov E=    -120.292679372888     t=     2995.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49516 E=    -119.709633919441     steps=   81 RMS= 0.57692E-02 Markov E=    -120.292679372888     t=     2995.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49517 E=    -120.192186709832     steps=   79 RMS= 0.75175E-02 Markov E=    -120.292679372888     t=     2995.5
guidesymopt> initial guidesym value for identity orientation=    -20.51738102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59314124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34210793     iterations=    10 aa     -2.30136        -1.58202        -1.71111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64032909     iterations=    13 aa      1.63086         1.08992        -1.14000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62259080     iterations=    12 aa     0.592838         1.08820         1.53335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88221610     iterations=    10 aa     0.436555        -1.25543         1.98550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94267682     iterations=     9 aa    -0.418984        -1.25117        -2.25143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92150105     iterations=    12 aa      1.48989        0.310265E-01     1.55222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68344230     iterations=     6 aa      1.73909        -2.54026        0.526884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92150105     iterations=     6 aa      1.10611         1.88711        -1.56309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46221370     iterations=    12 aa     0.274063E-01   -0.706217       -0.995207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65799886     iterations=    10 aa      1.21307         1.02917        -1.16612    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34210793     iterations=    15 aa      2.22754        0.149794         1.08739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88221610     iterations=    21 aa     -1.23747        0.243084        -1.72322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17243879     iterations=    11 aa      1.22335       -0.752677        -2.26516    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58729498     iterations=    13 aa      1.43222         1.32279        0.753278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88221610     iterations=    12 aa      1.78363         1.04668       -0.306490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01387891     iterations=     8 aa      2.18696        -1.09007        0.415618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81546800     iterations=     8 aa      2.22796        -1.34107       -0.982923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62583497     iterations=    10 aa    -0.516741       -0.388684       -0.957458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57655795     iterations=     8 aa     -2.19072       -0.390391         1.86179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17243879     iterations=    14 aa    -0.543316         1.28006         2.13933    
guidesymopt> BEST orientation guidesym value     -21.34210793     for aa      2.227538869        0.1497939445         1.087389616     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1921867     RMS=    0.7517483828E-02
guidesymcheck> mean and sd:         0.4129957609        0.3575839242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7300894829        1.7300894829       -3.3766807998
guidesymcheck> mean and sd:         0.4197582580        0.3565916157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6121272373        2.2246979545       -3.2029614362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49518 E=    -120.192911000136     steps=  117 RMS= 0.54772E-02 Markov E=    -120.192186709832     t=     2995.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49519 E=    -119.739224741161     steps=  123 RMS= 0.60145E-02 Markov E=    -120.192911000136     t=     2995.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49520 E=    -118.217952301400     steps=   71 RMS= 0.77340E-02 Markov E=    -120.192911000136     t=     2995.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49521 E=    -119.858545168195     steps=   79 RMS= 0.66833E-02 Markov E=    -120.192911000136     t=     2995.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49522 E=    -119.789007012912     steps=  135 RMS= 0.63382E-02 Markov E=    -120.192911000136     t=     2995.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49523 E=    -119.495153849068     steps=  119 RMS= 0.64133E-02 Markov E=    -120.192911000136     t=     2995.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49524 E=    -119.147572562074     steps=  156 RMS= 0.71653E-02 Markov E=    -120.192911000136     t=     2996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49525 E=    -120.141072078158     steps=   71 RMS= 0.72120E-02 Markov E=    -120.192911000136     t=     2996.1
guidesymopt> initial guidesym value for identity orientation=    -20.62789470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69593514    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95309327     iterations=    18 aa     0.407795        0.738980        0.810516    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09347120     iterations=    11 aa     0.977385       -0.345599         1.02253    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79179892     iterations=     9 aa     -1.32083       -0.756743        0.815022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82253047     iterations=     9 aa    -0.709340         1.05422         1.84584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02544273     iterations=     9 aa     0.943620       -0.885865        0.238900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69593514     iterations=     7 aa    -0.657322         3.02994        0.944969E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04735425     iterations=    14 aa     0.982562        0.382481E-01     1.49324    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09347120     iterations=    16 aa     0.523371       -0.839266       -0.209179    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09347120     iterations=    15 aa      1.19682        0.528691         2.35316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56961803     iterations=     8 aa    -0.398392        0.310182        -1.54649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32473808     iterations=    13 aa     -2.09909         1.43198        -1.48405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60183924     iterations=    12 aa      1.70424        0.237611        0.600623    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71463193     iterations=     7 aa     0.150420E-01    0.409282         1.81702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69593514     iterations=     8 aa     0.734137E-01   -0.819364E-01     3.01785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61565947     iterations=     9 aa      1.21287        0.772068E-01    0.291268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64840041     iterations=    13 aa      1.81597        0.844823        -1.37994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62788849     iterations=    15 aa    -0.600143         2.25408        -1.88335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56961803     iterations=     9 aa    -0.361737       -0.319669         1.17267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64066078     iterations=     7 aa      1.06564       -0.921442         1.25750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02544273     iterations=    15 aa     0.107594         1.97478       -0.995058    
guidesymopt> BEST orientation guidesym value     -21.32473808     for aa     -2.099093958         1.431983186        -1.484053767     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1410721     RMS=    0.7212017497E-02
guidesymcheck> mean and sd:         0.4746985540        0.3461011197 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4931049948        0.4047913379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0830879970        3.0791592764       -3.2008620287
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49526 E=    -120.141724337783     steps=   66 RMS= 0.68282E-02 Markov E=    -120.141072078158     t=     2996.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49527 E=    -118.839717072231     steps=  124 RMS= 0.71757E-02 Markov E=    -120.141724337783     t=     2996.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49528 E=    -120.143258291637     steps=   84 RMS= 0.59572E-02 Markov E=    -120.141724337783     t=     2996.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49529 E=    -120.205457345769     steps=   91 RMS= 0.68134E-02 Markov E=    -120.143258291637     t=     2996.3
guidesymopt> initial guidesym value for identity orientation=    -20.26727121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11057441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03788807     iterations=    10 aa     0.193398         1.07984         1.16463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75285609     iterations=    13 aa     -2.11080        0.158398         2.37027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62964530     iterations=    12 aa     -2.42811         1.59442       -0.523671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58694452     iterations=     7 aa      2.54132        -1.25459        0.219886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03788807     iterations=    13 aa    -0.615332         3.25733        -1.58288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55353709     iterations=    13 aa    -0.841596E-01   -0.172301        0.763932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04926403     iterations=    11 aa     0.338073         2.24718       -0.858056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94240686     iterations=    11 aa     0.865024       -0.533130        0.180263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03788807     iterations=    12 aa     0.459165E-01     1.13043         1.40817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04926403     iterations=    15 aa    -0.315193E-01     2.21988       -0.683333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77755189     iterations=    19 aa    -0.298138         1.77343        -1.33910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03788807     iterations=     8 aa     0.519693        0.903983        0.543039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75285609     iterations=     7 aa      1.76086        0.434476        -1.91446    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12950162     iterations=    13 aa     0.452297         1.17522        -2.00105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03788807     iterations=     9 aa     -1.78637        -1.14285       -0.215985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11057441     iterations=     8 aa    -0.702405        0.843026       -0.356734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67608336     iterations=     9 aa     -1.99256        -1.60861         1.92892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51153833     iterations=    10 aa      1.54407        0.258519        0.438678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04926403     iterations=    13 aa     0.541939       -0.844656       -0.723938E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40712407     iterations=    20 aa    -0.408910         1.00753        -1.84706    
guidesymopt> BEST orientation guidesym value     -21.12950162     for aa     0.4522966893         1.175217258        -2.001052701     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2054573     RMS=    0.6813375792E-02
guidesymcheck> mean and sd:         0.4634081108        0.3506324132 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.6815035546        1.6815035546       -3.3620998904
      31        1.7663362550        1.7663362550       -3.2553140308
guidesymcheck> suggest replacing atom       31 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49530 E=     -120.2115174900 steps=   57 RMS= 0.73906E-02                               t=     2996.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49531 E=     -119.5586268191 steps=   85 RMS= 0.73009E-02                               t=     2996.4
guidesymcheck> mean and sd:         0.4526484671        0.3514052772 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6193316019        1.9916912572       -3.0790080918
      64        1.7222552802        1.9037654898       -3.7429127646
guidesymcheck> suggest replacing atom       64 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49532 E=     -120.3198560560 steps=  151 RMS= 0.74213E-02                               t=     2996.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49533 E=     -119.2762648772 steps=   53 RMS= 0.57260E-02                               t=     2996.5
guidesymcheck> new minimum improves the energy from     -120.2054573     to     -120.3198561    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49534 E=    -120.268619335692     steps=   87 RMS= 0.54170E-02 Markov E=    -120.319856056013     t=     2996.6
guidesymopt> initial guidesym value for identity orientation=    -19.97600515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62450919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98808757     iterations=    10 aa     -2.13973        -1.09565        0.513918    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62450919     iterations=    11 aa     -1.20116        0.390130        -1.85029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44967537     iterations=    12 aa     -2.22516        0.804787        0.693461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59356044     iterations=     5 aa      1.15723       -0.435128        -1.76900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24527839     iterations=     9 aa     0.664663        0.133492         2.49225    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87760761     iterations=    44 aa      1.31592        -1.65605        0.103682E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09932747     iterations=     8 aa    -0.657477         2.91615       -0.504247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06963354     iterations=    14 aa     -1.34193        -1.36245         1.22219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62450919     iterations=    25 aa    -0.175261        -1.13286         1.23981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16577180     iterations=     9 aa      1.59489        0.137753         1.81696    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87760761     iterations=    17 aa      1.94967       -0.938395        0.540761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59356044     iterations=    13 aa    -0.134652         1.25117         1.86100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83168816     iterations=    24 aa     -3.51196       -0.311389        -1.49997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45356989     iterations=    22 aa     0.466510        -2.56443        0.933820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16577180     iterations=    14 aa    -0.615025        -1.40239        -1.59787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62450919     iterations=    24 aa     -1.11717       -0.140199        -1.08257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00981354     iterations=    14 aa      2.41165       -0.498228         1.70386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44268875     iterations=    10 aa     0.779754       -0.324012        0.682060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83168816     iterations=    14 aa     -1.16859       -0.146582         1.55156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62450919     iterations=    34 aa     -1.05611       -0.300900       -0.809747    
guidesymopt> BEST orientation guidesym value     -20.87760761     for aa      1.315922520        -1.656050966        0.1036815473E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2686193     RMS=    0.5416995823E-02
guidesymcheck> mean and sd:         0.4501131145        0.3511020000 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4328611201        0.3317650195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5738444372        2.3802647029       -3.5377905220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49535 E=    -118.731080189821     steps=  131 RMS= 0.72950E-02 Markov E=    -120.268619335692     t=     2996.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49536 E=    -119.398644591633     steps=   63 RMS= 0.78170E-02 Markov E=    -120.268619335692     t=     2996.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49537 E=    -119.983083028608     steps=  161 RMS= 0.77873E-02 Markov E=    -120.268619335692     t=     2996.8
guidesymopt> initial guidesym value for identity orientation=    -19.89262936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52110148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52110148     iterations=    19 aa      2.18227        -1.04027        -1.27128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28583813     iterations=    21 aa     -2.23584        -1.91964         1.34028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01452911     iterations=     8 aa    -0.818347         1.63941        0.235690    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07436112     iterations=    13 aa    -0.130363        0.381496E-01    0.638243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28583813     iterations=     8 aa     0.667885       -0.556884        0.527681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07436112     iterations=     9 aa    -0.134495       -0.129395         2.73529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11182512     iterations=    10 aa     -1.38801         1.25397         1.21615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46674469     iterations=     7 aa     -1.03371        -2.17265        -1.23990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20446602     iterations=    15 aa      1.42926         2.44497       -0.937323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28583813     iterations=    13 aa     0.538892       -0.669799        0.156166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77422295     iterations=    20 aa     -2.28253        -1.56998       -0.940414E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02948256     iterations=    11 aa     -1.76293        0.826664        0.267365    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52110148     iterations=    15 aa     -1.15576        0.644598        -2.15319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37305274     iterations=    12 aa     -1.46439        -1.29098        0.123069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81412691     iterations=    13 aa      1.65863        -1.11295       -0.483627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37305274     iterations=    21 aa     0.717627        0.972009        0.535983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37305274     iterations=    11 aa     -1.39494        -1.36998        0.194064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37305274     iterations=    15 aa    -0.606040         1.45370         2.25998    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52110148     iterations=     9 aa      1.43560         1.53172        0.135279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37305274     iterations=     8 aa     0.876839        0.810157        0.204692    
guidesymopt> BEST orientation guidesym value     -20.52110148     for aa      1.435595524         1.531719911        0.1352793682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9830830     RMS=    0.7787276905E-02
guidesymcheck> mean and sd:         0.4798837608        0.3354543926 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4665414602        0.3354508963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.7737983723        2.7771190446       -3.2386441328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49538 E=    -119.932724479450     steps=  100 RMS= 0.73378E-02 Markov E=    -119.983083028608     t=     2996.9
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.93396523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62308074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38643460     iterations=    13 aa     0.493672         1.07164        -1.62537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03088312     iterations=    11 aa     -2.64141         1.94928        0.952448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38643460     iterations=    13 aa     -1.27449       -0.521927E-01     2.02974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14006029     iterations=     8 aa    -0.116933         1.71574        0.174883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94594409     iterations=    10 aa      1.05874        0.486537        0.476370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38643460     iterations=    10 aa     0.525440         1.06660        -1.67090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32433727     iterations=    15 aa    -0.361217         1.15213       -0.731089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30638506     iterations=    15 aa     -1.89699         1.04731        0.217910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06068384     iterations=     8 aa     -1.67574        0.552040         2.26611    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62308074     iterations=     9 aa      2.13479        -1.10570        -1.28936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20270148     iterations=    10 aa     -2.45356        0.591734       -0.946279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96283342     iterations=    13 aa      1.87773         1.02762        0.949690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32433727     iterations=    10 aa      2.19360        0.555396         1.34440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21742501     iterations=     8 aa    -0.391807        -1.36875        0.538326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20270148     iterations=    11 aa    -0.576222E-01    0.947847         1.62738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32433727     iterations=    13 aa      2.14702         1.08842         1.55528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38643460     iterations=    28 aa     0.233372        -2.12190       -0.433014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86402393     iterations=     8 aa      1.42012       -0.587767       -0.724776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24048833     iterations=     7 aa    -0.498619        0.560535       -0.478740E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81791413     iterations=    10 aa     0.321592        -2.88177        0.365252    
guidesymopt> BEST orientation guidesym value     -20.62308074     for aa      2.134789598        -1.105700571        -1.289360074     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9327245     RMS=    0.7337775115E-02
guidesymcheck> mean and sd:         0.4440802432        0.3056335923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8888727206        1.8888727206       -3.7622013975
guidesymcheck> mean and sd:         0.4715171843        0.3335577351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.0406362857        2.7107015610       -3.2754662919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49539 E=    -119.567555634977     steps=  153 RMS= 0.63655E-02 Markov E=    -119.932724479450     t=     2997.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49540 E=    -119.022673930491     steps=   87 RMS= 0.76725E-02 Markov E=    -119.932724479450     t=     2997.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49541 E=    -119.580095514219     steps=  193 RMS= 0.78577E-02 Markov E=    -119.932724479450     t=     2997.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49542 E=    -118.806483208457     steps=  138 RMS= 0.60544E-02 Markov E=    -119.932724479450     t=     2997.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49543 E=    -119.084607142238     steps=   65 RMS= 0.70903E-02 Markov E=    -119.932724479450     t=     2997.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49544 E=    -118.876272024193     steps=  100 RMS= 0.63404E-02 Markov E=    -119.932724479450     t=     2997.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49545 E=    -120.429386614014     steps=  178 RMS= 0.77396E-02 Markov E=    -119.932724479450     t=     2997.5
guidesymopt> initial guidesym value for identity orientation=    -20.18645640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59307100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47652955     iterations=    30 aa     -1.61827        -2.36340        -1.08750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25778745     iterations=    11 aa    -0.115225        -3.09100        0.504400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60356498     iterations=    16 aa      1.05709       -0.333168        -1.56348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28212738     iterations=     7 aa     -1.56415       -0.373184       -0.210943    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25508552     iterations=     7 aa    -0.211087        0.694753         1.64671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45889026     iterations=     9 aa     -1.99851        -1.09758       -0.247368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13291465     iterations=     8 aa     -1.23025        -2.25781       -0.589215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29012087     iterations=    17 aa     0.810046E-01   -0.879526       -0.600515    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60356498     iterations=    24 aa      1.05786       -0.302812        -1.51618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28212738     iterations=    11 aa     0.319760         1.74949         1.56646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94243773     iterations=    11 aa     -2.30988        0.268477       -0.148030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25508552     iterations=    10 aa     -2.45966       -0.815754       -0.548965    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45889026     iterations=     9 aa     0.229906        0.892999         1.08578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41648411     iterations=    13 aa    -0.985198        0.383678E-01     1.48864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31451025     iterations=    15 aa      1.20841        0.735116        0.972356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08730972     iterations=    15 aa     0.530668       -0.596026       -0.741242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91336928     iterations=     9 aa      1.14753         1.75397         2.12859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41242603     iterations=     9 aa     -1.02417         1.39337        0.857521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31451025     iterations=     5 aa     0.652077         1.53905         1.95614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20156932     iterations=     9 aa     -1.11246        0.477852        -1.91976    
guidesymopt> BEST orientation guidesym value     -20.60356498     for aa      1.057093051       -0.3331675472        -1.563479541     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4293866     RMS=    0.7739630048E-02
guidesymcheck> mean and sd:         0.5189021204        0.3857181500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.1604018716        2.1604018716       -3.6846197984
guidesymcheck> mean and sd:         0.5356393010        0.4014636960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8547484884        2.6065904676       -3.6906317645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49546 E=    -120.099781362265     steps=   67 RMS= 0.72545E-02 Markov E=    -120.429386614014     t=     2997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49547 E=    -120.270825953509     steps=   70 RMS= 0.77417E-02 Markov E=    -120.429386614014     t=     2997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49548 E=    -119.201526182165     steps=  117 RMS= 0.61477E-02 Markov E=    -120.429386614014     t=     2997.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49549 E=    -119.784711814125     steps=  147 RMS= 0.75326E-02 Markov E=    -120.429386614014     t=     2997.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49550 E=    -118.937156447629     steps=  172 RMS= 0.59482E-02 Markov E=    -120.429386614014     t=     2997.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49551 E=    -120.466162269908     steps=   54 RMS= 0.77596E-02 Markov E=    -120.429386614014     t=     2997.9
guidesymopt> initial guidesym value for identity orientation=    -20.27333782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45610415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47680126     iterations=    10 aa     -2.01632        0.584789       -0.885433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07591991     iterations=     9 aa      1.44617       -0.598523        0.245778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42074809     iterations=     8 aa      1.14364        -1.13137         1.19906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39252931     iterations=    12 aa    -0.719997        0.845963         2.41940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35459405     iterations=    15 aa     0.329466E-01    0.607784         1.00354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35459405     iterations=    15 aa    -0.538001        0.575653         2.54777    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44904647     iterations=    15 aa    -0.232153        0.966470       -0.927016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89778159     iterations=    12 aa      1.74904         2.16519        0.526424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20458798     iterations=    10 aa     0.413585       -0.849029         2.96764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19993220     iterations=    11 aa    -0.480448         2.63644        -1.50377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35459405     iterations=     9 aa      1.58147        -2.32429        0.775563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16269676     iterations=     8 aa     -1.19962       -0.851475        0.730897    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62761483     iterations=     8 aa     -1.93628        0.949639        0.393914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34137564     iterations=    11 aa     -1.67540        0.140699        -1.78952    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29298892     iterations=     8 aa     -1.16037       -0.958031E-03    0.567470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47680126     iterations=    11 aa     -1.70222        -1.02458        0.159634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38774925     iterations=    10 aa     0.584937        -2.21911       -0.815822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21560140     iterations=    12 aa     -1.51042       -0.457403       -0.958937E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45612234     iterations=     9 aa    -0.502936         1.02320         2.33128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18782650     iterations=     9 aa     0.196449        0.322315         2.01889    
guidesymopt> BEST orientation guidesym value     -20.62761483     for aa     -1.936283052        0.9496394213        0.3939143110     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4661623     RMS=    0.7759578232E-02
guidesymcheck> mean and sd:         0.4952395350        0.3330047264 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5239167293        0.3883838038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9418850191        3.4056367393       -3.6764676647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49552 E=    -120.581292866379     steps=  108 RMS= 0.76090E-02 Markov E=    -120.466162269908     t=     2998.0
guidesymopt> initial guidesym value for identity orientation=    -20.08620805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40259034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22629934     iterations=     7 aa     0.119947       -0.846416         2.22703    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56650920     iterations=    10 aa     0.959184       -0.266223         1.10774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37834900     iterations=     9 aa    -0.966670E-01    -1.45711       -0.123796    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92122402     iterations=    17 aa     0.422122         1.81788         2.28449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36726171     iterations=    12 aa      1.27762        -1.50437       -0.239320E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37834900     iterations=    11 aa    -0.877161        -1.26553       -0.994597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92122402     iterations=    21 aa      1.07766       -0.957098        -1.03529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22629934     iterations=     8 aa     0.651100         2.49929        0.636997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98671640     iterations=    13 aa     0.127710         1.86125       -0.444045    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57257150     iterations=    10 aa      1.05306       -0.601905E-01     1.90814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22629934     iterations=    13 aa      1.59461         1.90510        0.285097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68310060     iterations=    12 aa      1.01825       -0.379555         2.62001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06366353     iterations=    11 aa      2.90362        0.531195       -0.171483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37834900     iterations=    11 aa     0.348561        -1.42813        0.374436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38962851     iterations=    20 aa      1.28795        0.711345        -2.82820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56650920     iterations=    11 aa      1.91364         1.94340        -1.37969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36433213     iterations=    14 aa     0.398075        0.746205        0.617186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22629934     iterations=    17 aa     -2.04561        -3.09534       -0.562733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37834900     iterations=     9 aa      1.78121        0.883543        -1.60018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56650920     iterations=    13 aa      1.12214        0.666904         2.53508    
guidesymopt> BEST orientation guidesym value     -20.57257150     for aa      1.053059613       -0.6019046100E-01     1.908144382     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5812929     RMS=    0.7608958930E-02
guidesymcheck> mean and sd:         0.4855794453        0.5255296691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.8814082798        3.8814082798       -3.4770463880
guidesymcheck> mean and sd:         0.4702556269        0.4192364281 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        2.1222016625        3.3465997061       -3.6488265081
       5        2.1828243928        6.0642326726       -3.4770463880
guidesymcheck> suggest replacing atom        5 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49553 E=     -119.4723943400 steps=   57 RMS= 0.60999E-02                               t=     2998.1
guidesymcheck> suggest replacing atom       40 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49554 E=     -119.0372612510 steps=   60 RMS= 0.56520E-02                               t=     2998.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49555 E=    -119.992682047153     steps=  141 RMS= 0.61247E-02 Markov E=    -120.581292866379     t=     2998.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49556 E=    -120.140780595346     steps=  109 RMS= 0.73082E-02 Markov E=    -120.581292866379     t=     2998.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49557 E=    -120.895361754858     steps=   60 RMS= 0.68882E-02 Markov E=    -120.581292866379     t=     2998.3
guidesymopt> initial guidesym value for identity orientation=    -20.27820444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39011104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14450905     iterations=    19 aa      1.33953        0.739009        0.245287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21753822     iterations=     8 aa    -0.937885         1.71644         1.37286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27341397     iterations=    10 aa      2.44065       -0.128439        -2.09585    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61696998     iterations=    11 aa     0.582109       -0.718232       -0.528578E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96197885     iterations=     8 aa      1.98231        0.799802       -0.988753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78644715     iterations=    13 aa    -0.439411        0.260922E-01    0.441725E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23081682     iterations=    13 aa     0.512760        -1.22709         2.18941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13597585     iterations=    11 aa     0.405336        -1.28468        -2.51856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01340819     iterations=     6 aa      1.78524         1.22538         1.14881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14450905     iterations=     9 aa     -1.06221        -1.30262        0.820251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11291678     iterations=     7 aa     -1.36364         1.45265        -1.22723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01340819     iterations=    10 aa     0.915961         2.39708         1.71385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21753822     iterations=    10 aa     -1.80229        0.561279        -2.18586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21753822     iterations=    13 aa     0.134223        -1.46968        0.920195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27341397     iterations=     6 aa     -1.58449         1.11561         1.35417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26203196     iterations=    15 aa     -2.22755       -0.839826       -0.812371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23081682     iterations=    20 aa      1.99776        0.745713       -0.447263    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61696998     iterations=    13 aa     -1.88620        -2.27402         1.45096    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61696998     iterations=     9 aa     0.473430       -0.799116       -0.324132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39011104     iterations=    19 aa    -0.216645        -2.35827        0.682124    
guidesymopt> BEST orientation guidesym value     -20.61696998     for aa     0.5821085510       -0.7182323849       -0.5285775202E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8953618     RMS=    0.6888237236E-02
guidesymcheck> mean and sd:         0.5226066675        0.5054724897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.5904998393        3.5904998393       -3.3895249595
guidesymcheck> mean and sd:         0.5351104996        0.4743838420 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.1953950132        3.2249927600       -3.1372006984
       5        2.4241666329        6.0146664722       -3.3895249595
guidesymcheck> suggest replacing atom        5 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49558 E=     -120.2655418163 steps=   72 RMS= 0.63569E-02                               t=     2998.4
guidesymcheck> suggest replacing atom       60 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49559 E=     -120.0013674820 steps=   81 RMS= 0.62248E-02                               t=     2998.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49560 E=    -119.914714390115     steps=  111 RMS= 0.71561E-02 Markov E=    -120.895361754858     t=     2998.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49561 E=    -120.177408324534     steps=   65 RMS= 0.69491E-02 Markov E=    -120.895361754858     t=     2998.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49562 E=    -120.896411703576     steps=   55 RMS= 0.57728E-02 Markov E=    -120.895361754858     t=     2998.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49563 E=    -120.322101761745     steps=   79 RMS= 0.77535E-02 Markov E=    -120.896411703576     t=     2998.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49564 E=    -120.628680951799     steps=  119 RMS= 0.66180E-02 Markov E=    -120.896411703576     t=     2998.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49565 E=    -119.608472040536     steps=  100 RMS= 0.72438E-02 Markov E=    -120.896411703576     t=     2998.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49566 E=    -120.420018646102     steps=  152 RMS= 0.75036E-02 Markov E=    -120.896411703576     t=     2998.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49567 E=    -120.926275156462     steps=   94 RMS= 0.62431E-02 Markov E=    -120.896411703576     t=     2998.8
guidesymopt> initial guidesym value for identity orientation=    -20.31537505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59893281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19429238     iterations=    19 aa     -1.78348       -0.376649        0.177858    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13693154     iterations=     8 aa      2.14462        -1.20136         1.68507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05025014     iterations=    10 aa    -0.363605        -1.18183         2.32505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55436623     iterations=    17 aa     -1.18050       -0.487177         2.34465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13786056     iterations=    15 aa     -2.13461         1.98285        0.503540    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59893281     iterations=    13 aa     0.609553        0.767129        0.588533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05025014     iterations=     9 aa    -0.920367       -0.257217        0.526453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23762200     iterations=    12 aa     -1.11555       -0.906122       -0.657991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32288405     iterations=    10 aa    -0.931752        -3.00567        0.380754E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68774465     iterations=     9 aa    -0.869974       -0.972756        -2.60082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50947868     iterations=    14 aa     -1.28513        0.149379         1.39399    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68774465     iterations=    15 aa    -0.522334        -1.03418        -2.15234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32288405     iterations=     9 aa    -0.842646        -3.03260        0.378156E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13688173     iterations=     8 aa     0.585811        0.405075         2.49530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59893281     iterations=    21 aa    -0.204826        -2.35889        0.974156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55436623     iterations=    16 aa      2.31582       -0.230257        0.888214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40527247     iterations=    17 aa     0.207433         1.29417         1.23716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55436623     iterations=    14 aa     0.186257         1.06367        -1.51937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16406084     iterations=    12 aa    -0.168847        -1.14751        0.482910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53241922     iterations=    16 aa      1.16037        0.757142         2.97255    
guidesymopt> BEST orientation guidesym value     -20.68774465     for aa    -0.8699735464       -0.9727563285        -2.600815991     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9262752     RMS=    0.6243061544E-02
guidesymcheck> mean and sd:         0.5211060561        0.4755058271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.4345778839        3.4345778839       -3.5956768897
guidesymcheck> mean and sd:         0.5472543260        0.4692195009 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.9909646214        2.6500245470       -3.1916817247
       5        2.6405899567        6.0751678406       -3.5956768897
guidesymcheck> suggest replacing atom        5 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49568 E=     -119.3342597643 steps=   43 RMS= 0.70240E-02                               t=     2998.9
guidesymcheck> suggest replacing atom       60 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49569 E=     -120.3441785593 steps=  137 RMS= 0.69810E-02                               t=     2999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49570 E=    -120.256697009175     steps=   93 RMS= 0.49051E-02 Markov E=    -120.926275156462     t=     2999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49571 E=    -119.751093819224     steps=  143 RMS= 0.73896E-02 Markov E=    -120.926275156462     t=     2999.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49572 E=    -120.896545019995     steps=   71 RMS= 0.58769E-02 Markov E=    -120.926275156462     t=     2999.1
guidesymopt> initial guidesym value for identity orientation=    -20.29475565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45394924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34367572     iterations=     6 aa     0.426720E-01    0.839465        -2.01726    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45394924     iterations=    14 aa      1.04015        0.227998       -0.986047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29434653     iterations=    11 aa      1.88797        0.832109        -1.64935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96919341     iterations=    10 aa      1.63478         1.64985        0.884269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27251498     iterations=     7 aa    -0.143590        -2.29363        0.429529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98554450     iterations=     8 aa     0.241950       -0.194982         1.79904    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62045487     iterations=    10 aa     0.987488       -0.146373         1.31652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45394924     iterations=    23 aa      2.69539        -1.43315         1.61328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18283748     iterations=     8 aa     -1.13641         2.27243        -1.29527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34367572     iterations=     8 aa      1.38957        -2.05318       -0.361937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45394924     iterations=     7 aa      1.48755        -2.15720         1.44335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49145596     iterations=    11 aa     0.299516         1.01770         1.28910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29434653     iterations=    14 aa     -2.43556       -0.229736         2.10818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05833087     iterations=     6 aa     0.186607       -0.467481        -1.05524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41954455     iterations=     9 aa      1.70314        -1.39583        0.217194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20738487     iterations=     9 aa    -0.201906       -0.984255        0.687915    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.62045487     iterations=    11 aa     -1.61528         1.52759        0.112802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29434653     iterations=    19 aa      1.24442       -0.989652         1.40953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20738487     iterations=    15 aa     -1.24748        0.672439        -2.63850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00037053     iterations=     9 aa    -0.815728        0.893234       -0.876950    
guidesymopt> BEST orientation guidesym value     -20.62045487     for aa     -1.615281857         1.527590167        0.1128017453     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8965450     RMS=    0.5876889636E-02
guidesymcheck> mean and sd:         0.5359790991        0.4686574257 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        2.1004018421        2.1004018421       -3.1261718534
       5        2.4976297483        2.4976297483       -3.3872771764
guidesymcheck> suggest replacing atom        5 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49573 E=     -120.2656504383 steps=   70 RMS= 0.63944E-02                               t=     2999.2
guidesymcheck> suggest replacing atom       60 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49574 E=     -120.0010276399 steps=   85 RMS= 0.66267E-02                               t=     2999.3
guidesymcheck> mean and sd:         0.5225512971        0.4981319166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        3.5830096609        6.0806394092       -3.5320351980
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49575 E=    -119.978626797955     steps=   94 RMS= 0.74499E-02 Markov E=    -120.896545019995     t=     2999.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49576 E=    -120.500072335725     steps=  120 RMS= 0.59013E-02 Markov E=    -120.896545019995     t=     2999.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49577 E=    -120.451465294381     steps=  115 RMS= 0.60504E-02 Markov E=    -120.896545019995     t=     2999.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49578 E=    -120.641735494284     steps=   75 RMS= 0.72422E-02 Markov E=    -120.896545019995     t=     2999.5
guidesymopt> initial guidesym value for identity orientation=    -20.36175963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40548989    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50863020     iterations=    10 aa      1.06549        0.792798         2.06868    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70985095     iterations=     8 aa      1.02520       -0.663783E-01     1.47136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40548989     iterations=    11 aa      2.79172         1.53339       -0.355018E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70985095     iterations=    13 aa    -0.784608       -0.996324        -2.48576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98572471     iterations=    11 aa    -0.728456        -3.06927       -0.609824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40548989     iterations=    13 aa     0.432257E-01   -0.298773E-01    -1.27109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40548989     iterations=     7 aa     0.155812E-01   -0.669292E-01    -2.74518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38174406     iterations=    10 aa     0.316473        -1.41779        0.205972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45194337     iterations=    11 aa     0.587164        0.799944       -0.249487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45194337     iterations=    16 aa      1.96259        -1.70233         1.36858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40548989     iterations=    23 aa     0.409510E-01    0.331961E-01     1.30032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45194337     iterations=     9 aa     0.249138        0.967170        0.449083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45194337     iterations=    10 aa      1.21427       -0.723140E-01    -2.04231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25718004     iterations=     7 aa     0.416140E-02     1.44776       -0.485034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30969565     iterations=    28 aa     -1.07382         1.60049        -1.84268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45194337     iterations=     9 aa     0.958548        -2.14510         1.00641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60306187     iterations=    13 aa    -0.713280        -1.41799         2.87882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55117375     iterations=    21 aa      1.40881         2.45054        -1.26319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09054692     iterations=     6 aa    -0.184039       -0.440541       -0.146348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24837933     iterations=    12 aa    -0.562603         2.01260        0.842838    
guidesymopt> BEST orientation guidesym value     -20.70985095     for aa    -0.7846078329       -0.9963243498        -2.485761437     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6417355     RMS=    0.7242222372E-02
guidesymcheck> mean and sd:         0.5124757872        0.4559053815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.2230270960        3.2230270960       -3.5841047457
guidesymcheck> mean and sd:         0.5268149937        0.4291189189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.5695777237        5.7926048197       -3.5841047457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49579 E=    -120.643767170811     steps=   58 RMS= 0.49190E-02 Markov E=    -120.641735494284     t=     2999.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49580 E=    -119.864182848437     steps=   96 RMS= 0.68292E-02 Markov E=    -120.643767170811     t=     2999.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49581 E=    -120.377512171882     steps=   91 RMS= 0.53108E-02 Markov E=    -120.643767170811     t=     2999.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49582 E=    -120.643291469994     steps=   57 RMS= 0.75085E-02 Markov E=    -120.643767170811     t=     2999.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49583 E=    -120.614100977362     steps=  102 RMS= 0.69238E-02 Markov E=    -120.643291469994     t=     2999.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49584 E=    -119.675520969615     steps=  135 RMS= 0.68766E-02 Markov E=    -120.643291469994     t=     2999.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49585 E=    -120.887899634439     steps=   76 RMS= 0.68455E-02 Markov E=    -120.643291469994     t=     2999.9
guidesymopt> initial guidesym value for identity orientation=    -20.35874196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36815493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36815493     iterations=    13 aa     0.967334E-02   -0.189422E-01    -1.18535    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41479493     iterations=    10 aa      1.08761       -0.518650E-01    -1.19709    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44384674     iterations=    13 aa      1.50076        -1.63395        0.687654E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03412752     iterations=    10 aa    -0.392792         2.70733        -1.50064    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52626813     iterations=    18 aa     -1.25358        0.344364E-02     1.29250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41479493     iterations=    16 aa    -0.280032         1.24102         2.11053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28751753     iterations=     6 aa      2.50520       -0.205182       -0.506483    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40986883     iterations=    14 aa      2.14972        0.152030       -0.788860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44466145     iterations=    30 aa      3.34472       -0.643708         1.54524    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40986883     iterations=     9 aa     -1.20070        0.717885        -2.20784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22178025     iterations=     6 aa     -1.55768       -0.124433        -1.59014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24709079     iterations=    20 aa    -0.326165        0.644006       -0.947747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44595522     iterations=    11 aa      2.24695        0.206022        0.811087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05367806     iterations=    11 aa     -1.38860        -1.81322         1.19689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41479493     iterations=    12 aa     0.284673        -2.38533         1.17957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36815493     iterations=    20 aa     0.197376E-01   -0.471838E-02    0.542572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95131473     iterations=     6 aa     -1.85884         2.09243        0.475168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44595522     iterations=     9 aa     -1.09754       -0.314419         1.63246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36005723     iterations=    13 aa    -0.494382        0.642857        0.299979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91166375     iterations=     8 aa     -1.61101        0.372756         2.40483    
guidesymopt> BEST orientation guidesym value     -20.52626813     for aa     -1.253576915        0.3443641811E-02     1.292496213     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8878996     RMS=    0.6845518881E-02
guidesymcheck> mean and sd:         0.5463691235        0.4328765810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.2635841439        2.2635841439       -3.1273101393
guidesymcheck> mean and sd:         0.5268714276        0.3751030168 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6623659628        3.2602165071       -3.3098571578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49586 E=    -119.714132898165     steps=   96 RMS= 0.62696E-02 Markov E=    -120.887899634439     t=     3000.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49587 E=    -120.053290209164     steps=  145 RMS= 0.54752E-02 Markov E=    -120.887899634439     t=     3000.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49588 E=    -119.435209421787     steps=   86 RMS= 0.67937E-02 Markov E=    -120.887899634439     t=     3000.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49589 E=    -120.769078304163     steps=   92 RMS= 0.62115E-02 Markov E=    -120.887899634439     t=     3000.2
guidesymopt> initial guidesym value for identity orientation=    -20.42616802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46295320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22378410     iterations=     8 aa      1.36059       -0.441231       -0.616603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30643060     iterations=    10 aa    -0.593675E-01     1.69183       -0.895064E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43055023     iterations=     9 aa     -1.92781         1.87318         1.31366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38581150     iterations=     8 aa      2.51401       -0.118395       -0.527323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31150840     iterations=    11 aa     0.914889       -0.959001        0.790699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43120219     iterations=    10 aa     -1.12909         1.74922       -0.617983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43120219     iterations=    10 aa     0.985790         2.37454        -1.59643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43120219     iterations=     8 aa     -1.96866        -1.16012         1.22724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22378410     iterations=     8 aa      1.39216        0.174166        0.108969    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61003890     iterations=     9 aa     0.620534       -0.590418       -0.309259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42891672     iterations=    17 aa     0.102555E-01    0.106888E-02    -1.60668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42891672     iterations=    16 aa     0.363816         3.12838       -0.757615E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23765850     iterations=    17 aa      1.24325         1.06754        0.723426    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35880725     iterations=    10 aa     0.871761        0.731151       -0.762067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91651535     iterations=    11 aa    -0.642931E-01    0.438405        -1.82280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22378410     iterations=    13 aa     -1.12805        -1.56115         1.25953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20031560     iterations=    12 aa     0.606252       -0.861309        0.732058    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66769135     iterations=     9 aa     -1.20832       -0.510990         2.24403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60771115     iterations=     8 aa    -0.951757E-01    -1.07301        -1.64926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61003890     iterations=    11 aa     -2.14849        0.821900        0.238642    
guidesymopt> BEST orientation guidesym value     -20.66769135     for aa     -1.208320232       -0.5109898086         2.244025857     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7690783     RMS=    0.6211527565E-02
guidesymcheck> mean and sd:         0.5353474953        0.4169692671 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.1755868075        2.1755868075       -3.6294451473
guidesymcheck> mean and sd:         0.4902156708        0.3265413016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4905094902        2.6818539395       -3.4248952343
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49590 E=    -120.540493081922     steps=   80 RMS= 0.62649E-02 Markov E=    -120.769078304163     t=     3000.2
guidesymopt> initial guidesym value for identity orientation=    -20.34096445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36690853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85590642     iterations=    13 aa      2.08338       -0.564478        0.703790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21995838     iterations=    10 aa    -0.206420        -2.03336         1.40729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34358080     iterations=    15 aa     0.778401         1.93312       -0.569151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30228070     iterations=     8 aa     -2.00921         1.85047         1.21176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38184961     iterations=    11 aa    -0.559137       -0.360638       -0.106348    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85590642     iterations=    16 aa     0.547325E-01    -2.19019       -0.823946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36690853     iterations=    15 aa     0.199170E-01    0.176108E-01   -0.631152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48840460     iterations=    10 aa      2.16251        0.522738       -0.525945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01695530     iterations=    14 aa    -0.113237       -0.480939        0.343012    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36690853     iterations=    13 aa     0.250663E-01    0.119265E-01    -1.19096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18538717     iterations=    11 aa    -0.202859        -2.72672       -0.803828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24589835     iterations=    12 aa    -0.307144         1.84756        0.403573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27033292     iterations=    10 aa    -0.454843        0.957177        0.443434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65038118     iterations=    12 aa    -0.913860        -2.00767        0.578135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09590707     iterations=    10 aa     -1.02045        -2.09654        0.966267    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85590642     iterations=     9 aa    -0.403832        -2.23357        -1.04377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34358080     iterations=    15 aa     0.793196       -0.877715         1.17390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94531314     iterations=    17 aa      1.50158        0.721957E-01    0.266981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65038118     iterations=    11 aa     -2.23678        0.800303        -1.07222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39847270     iterations=    12 aa     -1.26652        0.753857         2.52512    
guidesymopt> BEST orientation guidesym value     -20.85590642     for aa     0.5473253857E-01    -2.190189570       -0.8239461063     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5404931     RMS=    0.6264946070E-02
guidesymcheck> mean and sd:         0.4972935051        0.4309803000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.2112363166        2.2112363166       -3.7874897187
guidesymcheck> mean and sd:         0.5089349361        0.4833903251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.3051593545        2.3269957247       -3.4654464241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49591 E=    -120.657275452657     steps=   77 RMS= 0.73498E-02 Markov E=    -120.540493081922     t=     3000.3
guidesymopt> initial guidesym value for identity orientation=    -20.30732040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34719258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58563654     iterations=    19 aa      1.37761         1.58215        0.314097    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76752533     iterations=    19 aa     -2.25029        -1.57768        -1.65882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27030297     iterations=     8 aa     -1.51898        0.370030E-01    -1.81891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24379449     iterations=     8 aa     0.190356         1.98556       -0.456442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58563654     iterations=    17 aa     0.643596        -1.32511         2.49099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33375615     iterations=    13 aa      1.24500       -0.306154E-01   -0.702907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58563654     iterations=    13 aa      2.14030       -0.886103        -1.13220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58563654     iterations=    12 aa      1.73057        -1.94363        -1.50999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24379449     iterations=    12 aa    -0.412032        -1.16953        -1.04132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60427470     iterations=    24 aa      1.15456        -2.35405         1.38838    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76752533     iterations=    21 aa     -1.27952       -0.942726         2.62494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34719258     iterations=     8 aa     0.183715E-01    0.358005E-01   -0.835735    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51077772     iterations=     8 aa      1.05338        0.651728         2.41681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24379449     iterations=    10 aa    -0.307293E-01    -1.18906       -0.494898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92709875     iterations=    12 aa     -1.65221        0.384169       -0.663955E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31580462     iterations=    11 aa      1.51761        -2.62095        -1.05882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34719258     iterations=     9 aa    -0.324567E-01    0.304757E-01     1.74589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10292715     iterations=    10 aa     -1.60330        -1.95533         1.43527    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76752533     iterations=    15 aa      2.21798       -0.118230         1.00040    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76752533     iterations=    14 aa     -1.20794        0.787317E-01     1.47406    
guidesymopt> BEST orientation guidesym value     -20.76752533     for aa     -1.279520356       -0.9427256747         2.624938831     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6572755     RMS=    0.7349827278E-02
guidesymcheck> mean and sd:         0.5101269341        0.4743286670 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        2.1588730361        2.1588730361       -3.4772271861
      26        2.4423370885        2.4423370885       -3.4814632507
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49592 E=     -120.3365378600 steps=   99 RMS= 0.78017E-02                               t=     3000.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49593 E=     -119.3657309336 steps=   92 RMS= 0.71106E-02                               t=     3000.5
guidesymcheck> mean and sd:         0.5040692468        0.4394638812 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.2149180948        2.2217521829       -3.3826296465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49594 E=    -119.015259076321     steps=   81 RMS= 0.68774E-02 Markov E=    -120.657275452657     t=     3000.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49595 E=    -118.978483517501     steps=  119 RMS= 0.79206E-02 Markov E=    -120.657275452657     t=     3000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49596 E=    -118.568203290039     steps=  106 RMS= 0.61096E-02 Markov E=    -120.657275452657     t=     3000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49597 E=    -120.522017354127     steps=   68 RMS= 0.49880E-02 Markov E=    -120.657275452657     t=     3000.7
guidesymopt> initial guidesym value for identity orientation=    -20.30487197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62805814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01357337     iterations=    11 aa     0.684795        0.467248        0.833951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25446956     iterations=    14 aa      1.04271       -0.665069         1.70830    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64569301     iterations=     8 aa     0.502060        -1.32549         2.33857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40779850     iterations=     7 aa     -1.78180         1.41510       -0.273650    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68823670     iterations=     6 aa     0.913541E-02     1.17229        -1.74920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68288446     iterations=    10 aa     0.824415        -1.94703       -0.404084    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68823670     iterations=     9 aa     0.146856        -2.31715        -1.00394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62805814     iterations=    14 aa     0.928424         2.10115        0.164811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61334492     iterations=    17 aa      1.08906       -0.261459        -1.55875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39868097     iterations=     8 aa      1.01772        -2.40751         1.79457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61334492     iterations=    13 aa      1.07371       -0.565301        -1.99570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07435199     iterations=    16 aa     -2.99438        0.797215        0.363717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39868097     iterations=    10 aa     -1.61880        -1.08489        0.286921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68288446     iterations=    17 aa     -3.28886       -0.512195        -1.61708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64569301     iterations=     9 aa     0.659233         2.07798        0.792306    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68823670     iterations=    10 aa    -0.962112        0.341938        0.488443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07435199     iterations=     7 aa     0.269538       -0.147210         2.46288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62805814     iterations=    16 aa    -0.170266       -0.852714        0.709419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65141881     iterations=    11 aa     -2.51081       -0.138049         1.01630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68288446     iterations=     7 aa     -1.59763        -2.02604        -1.47867    
guidesymopt> BEST orientation guidesym value     -20.68823670     for aa     0.1468558017        -2.317154057        -1.003936591     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5220174     RMS=    0.4987994145E-02
guidesymcheck> mean and sd:         0.4835770563        0.4076160500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2386063058        2.2386063058       -3.4999252694
guidesymcheck> mean and sd:         0.4766001585        0.3542747426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5583388645        2.9366537495       -3.4542849103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49598 E=    -121.129715606900     steps=  101 RMS= 0.68650E-02 Markov E=    -120.522017354127     t=     3000.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.42444996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91115353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91115353     iterations=    11 aa      2.31930        0.517939         1.20557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08543031     iterations=    18 aa    -0.908811       -0.187064         2.30398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51115983     iterations=    11 aa    -0.955533         2.06808         1.22652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13474224     iterations=     8 aa    -0.960000        -1.43520         1.23272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07323699     iterations=    12 aa    -0.679314         1.53590         1.16060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43077476     iterations=    11 aa    -0.730426E-02   -0.200100E-01     2.84726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47218933     iterations=    15 aa    -0.375791       -0.834394        0.447785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57364282     iterations=    13 aa    -0.815131        -1.01038        -2.62170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30193235     iterations=     8 aa    -0.571418        0.926247         2.25068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13940624     iterations=     7 aa    -0.725382E-01    0.649569         1.02549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51115983     iterations=    15 aa      1.86084        0.930928       -0.637080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47218933     iterations=     9 aa     -1.08578        0.225658        -2.04041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85716250     iterations=    15 aa      1.76438        -1.14995        0.499472E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03193679     iterations=    12 aa      1.32288       -0.876768       -0.651490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51115983     iterations=     9 aa    -0.332256        -1.08726        0.536754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57364282     iterations=    20 aa     0.868670       -0.355216        0.762957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25255021     iterations=    17 aa     0.262238       -0.260784         1.84446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18993310     iterations=    15 aa     -1.05040        0.988079        0.771873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57364282     iterations=    10 aa     0.897814       -0.301336        0.881873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13372892     iterations=     8 aa      1.19202        0.309496        0.523772    
guidesymopt> BEST orientation guidesym value     -20.91115353     for aa      1.131551685        -1.770659627       -0.1737222837     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1297156     RMS=    0.6865042404E-02
guidesymcheck> mean and sd:         0.4684040598        0.3784243460 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8041339802        1.8041339802       -3.5623918245
guidesymcheck> mean and sd:         0.4855512531        0.4090077849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49599 E=    -120.487773348738     steps=   66 RMS= 0.64120E-02 Markov E=    -121.129715606900     t=     3000.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49600 E=    -120.890583552412     steps=  101 RMS= 0.57140E-02 Markov E=    -121.129715606900     t=     3000.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49601 E=    -120.343970002002     steps=   72 RMS= 0.79955E-02 Markov E=    -121.129715606900     t=     3000.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49602 E=    -120.569118898372     steps=   82 RMS= 0.79870E-02 Markov E=    -121.129715606900     t=     3001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49603 E=    -121.128630046908     steps=   79 RMS= 0.70511E-02 Markov E=    -121.129715606900     t=     3001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49604 E=    -121.128161528126     steps=  113 RMS= 0.77571E-02 Markov E=    -121.128630046908     t=     3001.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49605 E=    -120.360189034884     steps=   83 RMS= 0.71487E-02 Markov E=    -121.128161528126     t=     3001.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49606 E=    -120.410841554767     steps=   78 RMS= 0.79779E-02 Markov E=    -121.128161528126     t=     3001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49607 E=    -121.132574920582     steps=   53 RMS= 0.76402E-02 Markov E=    -121.128161528126     t=     3001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49608 E=    -120.817779623177     steps=   95 RMS= 0.68874E-02 Markov E=    -121.132574920582     t=     3001.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49609 E=    -119.507139741817     steps=   92 RMS= 0.57697E-02 Markov E=    -121.132574920582     t=     3001.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49610 E=    -120.864564627496     steps=   94 RMS= 0.51988E-02 Markov E=    -121.132574920582     t=     3001.4
guidesymopt> initial guidesym value for identity orientation=    -20.14431999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68916737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19436881     iterations=     9 aa     -1.46384        -2.18401       -0.132385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46715049     iterations=    22 aa      1.11121        0.644361         2.62418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54754430     iterations=     9 aa      2.36127       -0.892500        -1.39939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46715049     iterations=    21 aa     0.865868       -0.374337        0.956244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16336741     iterations=     8 aa     0.361184E-01    0.125265       -0.942997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43249257     iterations=    17 aa    -0.159466E-01    -1.15971         1.50919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93098957     iterations=     8 aa    -0.181447        0.614689       -0.655717    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68916737     iterations=    16 aa      2.28969        0.180927        0.864890    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68916737     iterations=    12 aa      1.98593       -0.885054        0.322034    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68916737     iterations=    10 aa    -0.529095        0.849080       -0.576975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54754430     iterations=    19 aa     0.770371        -1.08564         2.19346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24325233     iterations=     9 aa      1.12455       -0.180934E-01    -2.08872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13936371     iterations=    10 aa     0.677609        -1.93887        -1.98429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16336741     iterations=    16 aa     -3.01489         1.07494       -0.173238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14581652     iterations=     7 aa     0.790471       -0.849264         1.50441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46715049     iterations=     9 aa     -2.35949        0.309080        0.823496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07017474     iterations=    12 aa     -1.74891         1.01869       -0.907067    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68916737     iterations=    11 aa     -1.09535       -0.196780         1.59376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19436881     iterations=    10 aa      1.96666        -2.06716        0.694050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16336741     iterations=    12 aa     0.126742        0.925765E-01    -2.25911    
guidesymopt> BEST orientation guidesym value     -20.68916737     for aa      2.289686048        0.1809274732        0.8648897870     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8645646     RMS=    0.5198753582E-02
guidesymcheck> mean and sd:         0.4777842794        0.3725930105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8085994393        1.8085994393       -3.4382849300
guidesymcheck> mean and sd:         0.4487276837        0.3492326279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.2000489413        2.2717540676       -3.5208726475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49611 E=    -120.781980683211     steps=   71 RMS= 0.70753E-02 Markov E=    -120.864564627496     t=     3001.4
guidesymopt> initial guidesym value for identity orientation=    -20.05884944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76283673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20343117     iterations=     8 aa     -1.71301        0.838359        0.343091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79651145     iterations=    15 aa    -0.716961       -0.267548         2.15053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14122780     iterations=     9 aa     0.292845        0.865371        0.230409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12129200     iterations=    13 aa     -1.82608         1.07158         1.49427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03223260     iterations=    10 aa     0.664375        0.876604        0.987009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79651145     iterations=    10 aa      2.47708       -0.679797        0.389277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12079873     iterations=    10 aa     -1.50664        0.697909       -0.817900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11378071     iterations=    20 aa      2.89011         1.47324        0.296033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81467738     iterations=     7 aa      1.09481        -1.93599         1.94192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44784677     iterations=    14 aa      1.12020        -1.15375         2.21151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02207432     iterations=    12 aa    -0.412634E-01    -1.34226       -0.466775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10517967     iterations=    12 aa     0.918044       -0.919735E-01    -1.73795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11499096     iterations=     9 aa     -1.82857        0.706434       -0.819884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47342179     iterations=    10 aa     0.806267       -0.469681        0.562321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47342179     iterations=    14 aa     0.725886       -0.571070        0.304419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20343117     iterations=    14 aa     0.870313       -0.898234       -0.162515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09659128     iterations=     7 aa     0.901500        -2.40482         1.27287    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76283673     iterations=    15 aa    -0.931932        -1.13813         2.73742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46581471     iterations=    14 aa      2.09560        0.642905       -0.716107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02207432     iterations=    12 aa      2.17266        0.884117        -1.81735    
guidesymopt> BEST orientation guidesym value     -20.76283673     for aa      1.503397178        -1.550410509       -0.1549665606     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7819807     RMS=    0.7075342868E-02
guidesymcheck> mean and sd:         0.4424871719        0.3748201514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6952405257        1.6952405257       -3.3988887156
guidesymcheck> mean and sd:         0.4203918852        0.3406660846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8211448290        1.8468650962       -3.5093326365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49612 E=    -120.864311936595     steps=   92 RMS= 0.70089E-02 Markov E=    -120.781980683211     t=     3001.5
guidesymopt> initial guidesym value for identity orientation=    -20.20453975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71764175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20953020     iterations=    10 aa    -0.988594        -2.99796       -0.884362E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22337208     iterations=    31 aa     -1.23540        -1.81945        0.363149    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71764175     iterations=    13 aa     -1.03972       -0.322400        -1.15856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68311098     iterations=    13 aa     0.864755        -2.02196       -0.586342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95335677     iterations=    10 aa     -1.48877        0.261441        0.422973    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71764175     iterations=    10 aa    -0.555017       -0.857957        0.104095    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71764175     iterations=    10 aa    -0.513377       -0.884947        0.192532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18010933     iterations=    15 aa      2.20697         1.69014       -0.601569    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71764175     iterations=    12 aa      2.38623       -0.603251        -1.27862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12390176     iterations=    11 aa     0.940913       -0.114263E-01    -1.63933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40067217     iterations=     5 aa     0.382260       -0.872653       -0.579843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12390176     iterations=    11 aa     0.229501        -2.44129        0.776101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14008213     iterations=    18 aa     -1.09073        -1.95808       -0.218383E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47398170     iterations=    15 aa    -0.762885       -0.747770        0.219711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09802119     iterations=    13 aa      1.28214        0.208454        0.824357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51769618     iterations=    31 aa    -0.840547       -0.334048       -0.679398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98035652     iterations=     9 aa     -2.10614        0.706380        -1.35467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40067217     iterations=    10 aa      1.11285        0.451047         2.23273    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71764175     iterations=    18 aa    -0.116372         2.22584        0.788578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51769618     iterations=    12 aa    -0.901285       -0.205259       -0.966063    
guidesymopt> BEST orientation guidesym value     -20.71764175     for aa      2.204030341        0.4439121808       -0.8499878308     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8643119     RMS=    0.7008906461E-02
guidesymcheck> mean and sd:         0.4738996633        0.3491474070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4925499370        0.3827549888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9089506400        2.0927789543       -3.0184114741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49613 E=    -118.406282834558     steps=   77 RMS= 0.62911E-02 Markov E=    -120.864311936595     t=     3001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49614 E=    -120.007880325040     steps=   66 RMS= 0.68453E-02 Markov E=    -120.864311936595     t=     3001.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49615 E=    -120.652219610405     steps=  123 RMS= 0.76290E-02 Markov E=    -120.864311936595     t=     3001.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49616 E=    -120.864879764899     steps=   94 RMS= 0.32392E-02 Markov E=    -120.864311936595     t=     3001.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49617 E=    -118.739019449328     steps=  103 RMS= 0.74213E-02 Markov E=    -120.864879764899     t=     3001.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49618 E=    -120.155688635631     steps=  103 RMS= 0.63091E-02 Markov E=    -120.864879764899     t=     3001.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49619 E=    -120.424174542315     steps=   73 RMS= 0.61326E-02 Markov E=    -120.864879764899     t=     3001.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49620 E=    -120.497306018020     steps=   78 RMS= 0.64203E-02 Markov E=    -120.864879764899     t=     3002.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49621 E=    -119.982011717043     steps=   99 RMS= 0.66235E-02 Markov E=    -120.864879764899     t=     3002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49622 E=    -120.864746333896     steps=   71 RMS= 0.70991E-02 Markov E=    -120.864879764899     t=     3002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49623 E=    -119.860702233910     steps=   73 RMS= 0.69772E-02 Markov E=    -120.864746333896     t=     3002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49624 E=    -118.849172847856     steps=  104 RMS= 0.73226E-02 Markov E=    -120.864746333896     t=     3002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49625 E=    -119.307946554462     steps=   73 RMS= 0.73187E-02 Markov E=    -120.864746333896     t=     3002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49626 E=    -120.940100577312     steps=   72 RMS= 0.68292E-02 Markov E=    -120.864746333896     t=     3002.3
guidesymopt> initial guidesym value for identity orientation=    -20.06018669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83045385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97004263     iterations=     8 aa      1.48565        0.923286        0.853575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06602478     iterations=     5 aa     0.917530E-01     1.73754        -1.85208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99620382     iterations=    12 aa    -0.623945         1.63593         1.12937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22612816     iterations=    10 aa      2.61001         1.02027       -0.753537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60335563     iterations=    22 aa     -1.12448       -0.554835         2.01442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16190590     iterations=     6 aa    -0.687405E-01   -0.663340E-01    -1.71926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60335563     iterations=     5 aa     0.470808         1.23948        -2.25075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16190590     iterations=     7 aa     0.743063E-01   -0.591758E-01     1.68148    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83045385     iterations=    13 aa      2.24292        -1.32853        -1.44105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94400619     iterations=    15 aa     -2.05064       -0.761762        -1.91461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60335563     iterations=    12 aa    -0.368181E-01     1.15344        -1.57114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16190590     iterations=     8 aa     0.277492E-01   -0.806042E-01    0.548828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37041836     iterations=     9 aa     -2.45065       -0.296581         1.18886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32077078     iterations=     8 aa    -0.220494         1.96902       -0.814838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16190590     iterations=    10 aa      2.98034        -1.08741       -0.122706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43848093     iterations=    14 aa     -2.24361        0.865647        -1.06260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24054198     iterations=    19 aa     -2.22385        0.686841        -1.37925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94149197     iterations=     6 aa     0.526402         1.80793         1.95504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90558030     iterations=    15 aa     -1.89942        0.698670E-01    0.370130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37041836     iterations=    16 aa     -2.27977        -1.69831         1.50736    
guidesymopt> BEST orientation guidesym value     -20.83045385     for aa      2.242922823        -1.328531264        -1.441048066     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9401006     RMS=    0.6829188136E-02
guidesymcheck> mean and sd:         0.4273496115        0.3166254125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4447912396        1.4447912396       -3.6019498389
guidesymcheck> mean and sd:         0.4212613905        0.3205085079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3949399691        1.8895320781       -3.6760368707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49627 E=    -120.940166854399     steps=  132 RMS= 0.79558E-02 Markov E=    -120.940100577312     t=     3002.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49628 E=    -120.462822278962     steps=   80 RMS= 0.76085E-02 Markov E=    -120.940166854399     t=     3002.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49629 E=    -120.940077553411     steps=   65 RMS= 0.79554E-02 Markov E=    -120.940166854399     t=     3002.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49630 E=    -120.160032173834     steps=  113 RMS= 0.46371E-02 Markov E=    -120.940077553411     t=     3002.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49631 E=    -120.787167918931     steps=   66 RMS= 0.67012E-02 Markov E=    -120.940077553411     t=     3002.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49632 E=    -120.317531825786     steps=  127 RMS= 0.78314E-02 Markov E=    -120.940077553411     t=     3002.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49633 E=    -120.941295585915     steps=   90 RMS= 0.57304E-02 Markov E=    -120.940077553411     t=     3002.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49634 E=    -120.856050751516     steps=   62 RMS= 0.70290E-02 Markov E=    -120.941295585915     t=     3002.7
guidesymopt> initial guidesym value for identity orientation=    -19.88037392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76778099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76778099     iterations=    13 aa     0.972487        -1.11270         2.58085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00553644     iterations=     9 aa     0.210323         1.91302        0.141648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49522419     iterations=    11 aa      2.18964        0.864439         1.17591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10645228     iterations=     9 aa    -0.728183        0.712582        0.343604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94759508     iterations=     9 aa    -0.563365        0.546849        0.346168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37361475     iterations=    15 aa     -2.10797       -0.809089         1.65646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01799285     iterations=    17 aa      1.10567         1.25682       -0.839124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23113585     iterations=    22 aa    -0.481458        -1.35837        0.505481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37361475     iterations=     7 aa      1.55163        0.923927         2.34833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49522419     iterations=     9 aa     -1.15557       -0.224460         1.54048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10850575     iterations=    14 aa    -0.336439E-01   -0.978122E-01   -0.213476E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90145547     iterations=     9 aa      1.40774       -0.483006        0.118303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23113585     iterations=    18 aa      1.03190         1.37565        0.578253E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26389142     iterations=    15 aa    -0.215527        0.931583         1.91585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74565438     iterations=    11 aa    -0.249462        0.372484         1.78267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41169719     iterations=    13 aa      1.99336        0.260422       -0.874335    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76778099     iterations=    16 aa     0.989157        -1.10845         2.59702    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76778099     iterations=    18 aa      1.32002         1.64224        0.947653E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98392074     iterations=     9 aa     0.573101        -2.09221        0.683896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37361475     iterations=    13 aa     0.673063         1.95803        -1.31480    
guidesymopt> BEST orientation guidesym value     -20.76778099     for aa      1.320015658         1.642237979        0.9476530411E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8560508     RMS=    0.7029026514E-02
guidesymcheck> mean and sd:         0.4111698979        0.3108219484 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4460109981        1.4460109981       -3.5693890169
guidesymcheck> mean and sd:         0.4074789833        0.3184134815 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.3869009600        1.4698117913       -3.5888654014
      49        1.6335763100        1.8933393633       -3.5090435621
guidesymcheck> suggest replacing atom       49 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49635 E=     -119.6763478051 steps=   68 RMS= 0.77974E-02                               t=     3002.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49636 E=     -118.9296604429 steps=   68 RMS= 0.75079E-02                               t=     3002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49637 E=    -119.843132813719     steps=  106 RMS= 0.75638E-02 Markov E=    -120.856050751516     t=     3002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49638 E=    -119.369802864274     steps=  212 RMS= 0.37373E-02 Markov E=    -120.856050751516     t=     3003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49639 E=    -120.733534394384     steps=  108 RMS= 0.69644E-02 Markov E=    -120.856050751516     t=     3003.1
guidesymopt> initial guidesym value for identity orientation=    -19.78015609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69597959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92115680     iterations=     7 aa     0.264347        -1.66137         2.15033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14169828     iterations=    12 aa    -0.554507        -1.43008        -1.73775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69379192     iterations=    14 aa     -1.07443         1.20365        -2.95778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12142111     iterations=    13 aa     -1.45508         1.72240       -0.133254E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92742705     iterations=    12 aa      1.63476        -2.40120       -0.486544    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77180698     iterations=    20 aa     0.654767         1.77421         1.88604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00398401     iterations=    10 aa     0.526518         1.05364        -1.63725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01461041     iterations=     8 aa    -0.826592E-01   -0.751567E-01   -0.896597    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69379192     iterations=     9 aa     -1.55632         2.07937         1.37238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05902835     iterations=    13 aa     -2.33657       -0.386108       -0.707080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01461041     iterations=    12 aa    -0.130022       -0.168475E-01    -2.11315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79119820     iterations=     8 aa    -0.601030        0.150080        -1.51893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34779755     iterations=     8 aa      2.12483       -0.397625        0.573347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80277024     iterations=     9 aa    -0.630227        -1.35283         2.01020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34779755     iterations=     8 aa     -1.02785        0.267793        0.753635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87953468     iterations=     8 aa      2.49134         1.53650         1.03606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05902835     iterations=    18 aa     0.803284        0.405725       -0.716796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84467276     iterations=     8 aa     0.361483         2.15928         1.97043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20223461     iterations=    18 aa    -0.417070        -2.01067        0.705554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84953513     iterations=     9 aa     0.968644         1.72460        -1.13766    
guidesymopt> BEST orientation guidesym value     -20.69597959     for aa      2.013808179        0.9778571854       -0.5371190554     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7335344     RMS=    0.6964440891E-02
guidesymcheck> mean and sd:         0.4159181176        0.2744931034 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4207692816        0.3206565736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9812340669        2.2930484124       -3.4333617742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49640 E=    -120.092714664348     steps=  156 RMS= 0.64119E-02 Markov E=    -120.733534394384     t=     3003.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49641 E=    -119.815909760436     steps=  141 RMS= 0.72959E-02 Markov E=    -120.733534394384     t=     3003.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49642 E=    -119.064870956199     steps=   97 RMS= 0.63389E-02 Markov E=    -120.733534394384     t=     3003.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49643 E=    -120.190185221674     steps=   72 RMS= 0.76142E-02 Markov E=    -120.733534394384     t=     3003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49644 E=    -119.953285134333     steps=  143 RMS= 0.68139E-02 Markov E=    -120.733534394384     t=     3003.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49645 E=    -120.304878278015     steps=  198 RMS= 0.78079E-02 Markov E=    -120.733534394384     t=     3003.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49646 E=    -120.842342791716     steps=   76 RMS= 0.76923E-02 Markov E=    -120.733534394384     t=     3003.6
guidesymopt> initial guidesym value for identity orientation=    -19.80764594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43295492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47101629     iterations=    10 aa      1.94817         1.72837         1.43461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97392995     iterations=     7 aa     -2.03779       -0.402115       -0.780128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16602882     iterations=     9 aa     -2.56479       -0.635697         1.35908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00287870     iterations=    15 aa      1.76745         1.95312       -0.459361    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67563165     iterations=    10 aa     -2.05142         1.84284         1.49176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04365137     iterations=     6 aa    -0.339583       -0.191240        0.898717    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97483976     iterations=    13 aa      1.11668        -1.76162        0.189997    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67563165     iterations=    12 aa      2.29953        -1.12450        -1.33445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84158283     iterations=     7 aa     -1.83661        0.650012        0.244217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11875804     iterations=    19 aa     0.608194         1.97476        -1.28037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16602882     iterations=    13 aa    -0.797897E-01    -1.00060       -0.931365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26323149     iterations=    11 aa     0.335933        0.983503         1.11539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84165308     iterations=    11 aa      1.12528        -1.86778        -1.22679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01307599     iterations=    12 aa     0.692689        0.404807         2.40945    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67563165     iterations=    23 aa      2.13551        0.617188       -0.643079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11875804     iterations=    23 aa      1.08241       -0.747573        0.526351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16602882     iterations=     7 aa     -2.07756        0.969004        0.779134    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67563165     iterations=    27 aa      2.36020       -0.588986        -1.16685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84165308     iterations=     6 aa     -1.19354       -0.251728E-01    0.128054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47101629     iterations=     6 aa      1.78929        -1.14492        0.121973    
guidesymopt> BEST orientation guidesym value     -20.67563165     for aa     -2.051419830         1.842842240         1.491764031     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8423428     RMS=    0.7692305313E-02
guidesymcheck> mean and sd:         0.4324161568        0.2864347570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5654150460        1.5654150460       -3.7092590880
guidesymcheck> mean and sd:         0.4299956469        0.2947236692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.3777463886        1.5262666980       -3.3691574416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49647 E=    -120.158821085194     steps=  128 RMS= 0.68766E-02 Markov E=    -120.842342791716     t=     3003.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49648 E=    -119.538327866324     steps=   77 RMS= 0.57592E-02 Markov E=    -120.842342791716     t=     3003.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49649 E=    -120.736868765413     steps=   97 RMS= 0.58600E-02 Markov E=    -120.842342791716     t=     3003.8
guidesymopt> initial guidesym value for identity orientation=    -19.80723713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44121203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77011464     iterations=     9 aa    -0.909508       -0.445776       -0.702675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86938254     iterations=    13 aa      2.00831       -0.287043         2.19812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02449189     iterations=    12 aa     -2.65541       -0.274423        0.624619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68887985     iterations=    10 aa     -1.14752        -1.07366        0.262728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42721352     iterations=     7 aa     0.365963         1.23410        -2.11077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90795439     iterations=     7 aa      2.66618        0.726338        0.858411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30937948     iterations=    13 aa     -1.15764         1.11619         3.05208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30937948     iterations=    22 aa      1.02304       -0.196331E-01    -1.19168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30937948     iterations=    11 aa     0.747481        0.598709        0.839804E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42721352     iterations=    12 aa     0.710527         1.23670        -2.49561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42721352     iterations=     8 aa     -1.60655        -2.17366        -1.52545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30937948     iterations=    15 aa     0.557160        -2.44305         1.19488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85496571     iterations=    10 aa    -0.422115E-01     2.17741         2.33083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30937948     iterations=    28 aa     0.870763        0.410685       -0.348742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90795439     iterations=    12 aa     -2.99268        -1.08103        -1.01869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93979265     iterations=     8 aa      1.24981         2.26888       -0.278911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42721352     iterations=    20 aa    -0.424104        0.978923       -0.883843    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77011464     iterations=    17 aa      1.18620         1.80124        0.172717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30937948     iterations=    14 aa    -0.373156         1.17638         2.25544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86938254     iterations=     8 aa     0.271858         1.63712       -0.189565    
guidesymopt> BEST orientation guidesym value     -20.77011464     for aa      1.186202505         1.801242750        0.1727173149     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7368688     RMS=    0.5859999915E-02
guidesymcheck> mean and sd:         0.4132928692        0.2942810682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6909076573        1.6909076573       -3.5779554460
guidesymcheck> mean and sd:         0.4132511422        0.2961532113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3880036403        1.6430071250       -3.5621163812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49650 E=    -119.867135991688     steps=   94 RMS= 0.78362E-02 Markov E=    -120.736868765413     t=     3003.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49651 E=    -120.637794958115     steps=  189 RMS= 0.69276E-02 Markov E=    -120.736868765413     t=     3004.0
guidesymopt> initial guidesym value for identity orientation=    -19.55738415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99896874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22544477     iterations=    11 aa    -0.679593         1.06073         2.48112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03394238     iterations=    14 aa    -0.835707E-01     2.03542        -1.26282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77730217     iterations=     9 aa     -1.09528       -0.800878        0.379582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96879453     iterations=    11 aa     -2.99155       -0.197043       -0.417298    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25006756     iterations=    13 aa     -1.05436        0.477822        -2.21334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90493596     iterations=    15 aa     -1.84519         1.27332        0.413268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96879453     iterations=     7 aa     -2.94798        0.969265       -0.467846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77730217     iterations=    11 aa      1.83554       -0.312053E-01   -0.601626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03394238     iterations=     9 aa    -0.403682         1.92462        -1.05324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67243796     iterations=    16 aa    -0.124904        -1.44444       -0.263134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03394238     iterations=    15 aa    -0.547467         1.85928       -0.949173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20183964     iterations=    12 aa     0.707278        -2.19770       -0.465203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03394238     iterations=    14 aa    -0.188423         2.00405        -1.19731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77906733     iterations=    11 aa     -1.23239        0.189004       -0.762641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17451598     iterations=     8 aa      1.23101        -1.17153        -2.88518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96879453     iterations=    13 aa     -1.64058        -2.33271       -0.120572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14932624     iterations=    16 aa     -1.80605        -1.90092        -1.55723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78905628     iterations=    13 aa    -0.415575         1.59405        -2.01577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22544477     iterations=    18 aa     0.574642        0.725920        0.242428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20183964     iterations=     8 aa    -0.226780        0.884223       -0.941696    
guidesymopt> BEST orientation guidesym value     -20.25006756     for aa     -1.054357142        0.4778215738        -2.213338090     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6377950     RMS=    0.6927598091E-02
guidesymcheck> mean and sd:         0.4921888415        0.3456225161 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5742918289        1.5742918289       -3.6822094272
guidesymcheck> mean and sd:         0.5107797208        0.3827503797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8062369725        2.8309853433       -2.9896292614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49652 E=    -118.542877144807     steps=  137 RMS= 0.78027E-02 Markov E=    -120.637794958115     t=     3004.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49653 E=    -120.134290894679     steps=   89 RMS= 0.72020E-02 Markov E=    -120.637794958115     t=     3004.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49654 E=    -120.403957909019     steps=   82 RMS= 0.65235E-02 Markov E=    -120.637794958115     t=     3004.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49655 E=    -118.883223648261     steps=   89 RMS= 0.79901E-02 Markov E=    -120.637794958115     t=     3004.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49656 E=    -119.311191125634     steps=  115 RMS= 0.74168E-02 Markov E=    -120.637794958115     t=     3004.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49657 E=    -119.992194939825     steps=  139 RMS= 0.59086E-02 Markov E=    -120.637794958115     t=     3004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49658 E=    -119.960522760663     steps=  119 RMS= 0.49584E-02 Markov E=    -120.637794958115     t=     3004.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49659 E=    -119.318051132594     steps=  146 RMS= 0.77964E-02 Markov E=    -120.637794958115     t=     3004.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49660 E=    -119.985195745607     steps=   84 RMS= 0.78101E-02 Markov E=    -120.637794958115     t=     3004.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49661 E=    -120.801021693198     steps=   67 RMS= 0.77884E-02 Markov E=    -120.637794958115     t=     3004.6
guidesymopt> initial guidesym value for identity orientation=    -19.70767375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67400033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22897382     iterations=     9 aa      1.28673         2.24607        -1.42222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35709464     iterations=    11 aa      1.13434       -0.566561        0.639697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45199204     iterations=    12 aa    -0.614970       -0.662514        0.964343E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40227824     iterations=    11 aa     0.896348        0.295334       -0.750046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83398913     iterations=    17 aa      1.80557        0.363615        -2.72490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40227824     iterations=     7 aa     -1.46074        -1.67937        0.145162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40227824     iterations=    16 aa    -0.725838         1.07799         2.60178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02529885     iterations=    10 aa      1.32985         1.19223         1.20166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35709464     iterations=    19 aa     -1.88524        0.563910        0.726566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45199204     iterations=    19 aa     0.666194        -1.03888         2.49228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76278597     iterations=    11 aa      1.36055        -1.26103         1.19274    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67400033     iterations=    11 aa     -1.03026       -0.534419         2.48906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45199204     iterations=     7 aa    -0.309230       -0.882079        0.859991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45199204     iterations=    22 aa     0.508581        -1.05204         2.28543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01986498     iterations=     7 aa      2.00537        0.715643        -1.28789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18256101     iterations=    12 aa      1.04465         1.36934         2.49777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02529885     iterations=    13 aa      1.46000        0.927103        0.963047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40004045     iterations=     6 aa      1.84891       -0.924021        0.517644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40227824     iterations=    11 aa     -1.93462         1.99373        -1.37433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45199204     iterations=    17 aa    -0.788613       -0.458284       -0.454792    
guidesymopt> BEST orientation guidesym value     -20.67400033     for aa      2.174743595       -0.8667349293        0.5069073603     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8010217     RMS=    0.7788423098E-02
guidesymcheck> mean and sd:         0.4915851673        0.3893644770 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5249408772        0.4206783301 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49662 E=    -119.692658362765     steps=  166 RMS= 0.63062E-02 Markov E=    -120.801021693198     t=     3004.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49663 E=    -121.110251370285     steps=  103 RMS= 0.61402E-02 Markov E=    -120.801021693198     t=     3004.8
guidesymopt> initial guidesym value for identity orientation=    -19.65128215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55980880    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86447389     iterations=    12 aa     -1.55973       -0.271295        0.473941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92042996     iterations=     7 aa      1.29876        0.675384        0.596759    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55980880     iterations=     9 aa      2.41511       -0.983186E-01    0.800089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95162011     iterations=    15 aa     0.131376        -1.28794         1.95032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18516620     iterations=    18 aa     -3.28234        0.706612         1.36259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03504709     iterations=     7 aa    -0.978704        -2.66019        0.291227E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42350294     iterations=    15 aa     -1.25293        -2.01046        -1.44868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18516620     iterations=    15 aa      1.15253         1.93601        0.274332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34498455     iterations=    14 aa    -0.461469         1.12252         1.85475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42350294     iterations=     9 aa     -2.58859        -1.23084        -1.81032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97291676     iterations=     9 aa      2.02188        0.703962        -1.33658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70263986     iterations=     7 aa     -1.32180       -0.559132         1.42028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92042996     iterations=    13 aa      1.43992       -0.275167E-01   -0.220736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97291676     iterations=    14 aa    -0.966303E-01    -1.25914        0.225658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67516671     iterations=    10 aa      2.04227       -0.539867       -0.206620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42350294     iterations=     8 aa      2.13265       -0.209501        0.996363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86447389     iterations=    14 aa     -1.31651        -1.10499         1.27505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14534645     iterations=    10 aa    -0.916658       -0.426082       -0.969260    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.55980880     iterations=     9 aa    -0.972345       -0.645363E-02     1.57140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86634250     iterations=    14 aa    -0.377311        -1.72769         1.93541    
guidesymopt> BEST orientation guidesym value     -20.55980880     for aa      2.301273269       -0.5192906714        0.6306440949     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1102514     RMS=    0.6140234293E-02
guidesymcheck> mean and sd:         0.4975582568        0.3834478392 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5298903869        0.4197917234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8542958291        3.4677716183       -3.5813146786
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49664 E=    -120.274144031098     steps=   79 RMS= 0.78318E-02 Markov E=    -121.110251370285     t=     3004.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49665 E=    -120.489743804683     steps=   88 RMS= 0.78929E-02 Markov E=    -121.110251370285     t=     3004.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49666 E=    -120.667965693009     steps=   66 RMS= 0.61281E-02 Markov E=    -121.110251370285     t=     3005.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49667 E=    -121.010814627268     steps=   91 RMS= 0.74250E-02 Markov E=    -121.110251370285     t=     3005.0
guidesymopt> initial guidesym value for identity orientation=    -19.51200925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96171320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.57887646     iterations=     9 aa      2.56446        -1.12733         1.38592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84189476     iterations=     9 aa     0.149117E-01    0.340490        0.586323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.96171320     iterations=     8 aa    -0.398010        -1.06173        -2.03716    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.00950815     iterations=    11 aa      1.15750         2.03016        0.393670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63841662     iterations=    10 aa      1.56538       -0.103799        0.573188E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.27357225     iterations=    11 aa     0.484236        0.647274        0.404605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84189476     iterations=     8 aa     0.249168        0.242763       -0.908448    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.27357225     iterations=    16 aa     -2.43809        0.844791       -0.948519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72094059     iterations=     7 aa    -0.705706E-02   -0.201043         1.24267    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.32684120     iterations=    19 aa      2.41058         1.11555         1.18518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00950815     iterations=     8 aa    -0.653436       -0.523830        0.212874E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27357225     iterations=     7 aa     0.140273        -2.51676        0.845576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27357225     iterations=    18 aa     -2.32939         1.30894        -1.06706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00950815     iterations=     8 aa     0.687504         2.28571        0.612186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02697786     iterations=     7 aa     -2.54491       -0.430343E-01     1.03454    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69890511     iterations=     8 aa     0.634170         1.55585         2.27392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68722413     iterations=    11 aa     -2.66785         1.07308        0.158244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02697786     iterations=    12 aa     0.185187       -0.854170       -0.544940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84189476     iterations=     8 aa     0.253238        0.239665       -0.937169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72094059     iterations=    14 aa      2.40402         1.72686       -0.798464E-01
guidesymopt> BEST orientation guidesym value     -20.32684120     for aa      2.410584331         1.115548741         1.185175580     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0108146     RMS=    0.7424973392E-02
guidesymcheck> mean and sd:         0.5302662008        0.4143971050 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5269200952        0.4015603939 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49668 E=    -120.037044308875     steps=   99 RMS= 0.75196E-02 Markov E=    -121.010814627268     t=     3005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49669 E=    -120.703151411886     steps=  103 RMS= 0.77242E-02 Markov E=    -121.010814627268     t=     3005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49670 E=    -120.956800665949     steps=   65 RMS= 0.75736E-02 Markov E=    -121.010814627268     t=     3005.2
guidesymopt> initial guidesym value for identity orientation=    -19.65145288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46704476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61469780     iterations=     9 aa      2.24988       -0.489847       -0.351410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29014692     iterations=    19 aa     -2.51332        0.253634       -0.810441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78268374     iterations=    12 aa     -1.50818        0.721841       -0.939535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05985908     iterations=    17 aa     -1.88124         2.01571         1.55313    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29014692     iterations=    11 aa     -2.49828        0.718868E-01   -0.752834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86779855     iterations=     7 aa     0.974548         1.10828         1.19048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99681528     iterations=    17 aa      2.34493        0.316197       -0.453569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34574884     iterations=    16 aa     0.267938        0.928191        0.991364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89612632     iterations=    10 aa     0.115955       -0.782311        -1.63055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92777604     iterations=    18 aa     0.357979       -0.690283       -0.633037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83238499     iterations=    11 aa    -0.887829E-01     1.65839       -0.686228E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85072663     iterations=    12 aa      2.09326        0.374552        -1.81946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05985908     iterations=    10 aa     -1.12325        0.380465E-01    -1.37615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61469780     iterations=    10 aa    -0.367534       -0.983006         2.01816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89953667     iterations=    17 aa      1.02431        0.825359E-01     1.57269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94383008     iterations=    10 aa     0.865335E-01   -0.843545       -0.730161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85072663     iterations=    10 aa     -2.50601       -0.163901         2.19918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86779855     iterations=     7 aa     -1.55010         1.10829        -1.06189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05420771     iterations=     8 aa    -0.175222E-01    0.778111       -0.765914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86779855     iterations=    13 aa    -0.416398        -2.12339         1.67346    
guidesymopt> BEST orientation guidesym value     -20.46704476     for aa    -0.4887183800        0.9457060438       -0.5857396888     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9568007     RMS=    0.7573561270E-02
guidesymcheck> mean and sd:         0.4612853671        0.3103453433 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4405556659        1.4405556659       -3.6014762427
guidesymcheck> mean and sd:         0.4784270918        0.3416688302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6986861426        2.5733166183       -3.1112774485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49671 E=    -119.154532832289     steps=   83 RMS= 0.67178E-02 Markov E=    -120.956800665949     t=     3005.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49672 E=    -121.193358572727     steps=   74 RMS= 0.62229E-02 Markov E=    -120.956800665949     t=     3005.4
guidesymopt> initial guidesym value for identity orientation=    -19.60613483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98361959    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01791937     iterations=     7 aa      2.17419       -0.959117        -1.27528    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49431117     iterations=    13 aa    -0.710364        0.774114       -0.142787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37085223     iterations=    11 aa     0.792182        0.480325       -0.415081    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49431117     iterations=    19 aa     -1.01687        -2.25328        -1.35610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37085223     iterations=     9 aa     -2.35759        0.887787        -1.12703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84232350     iterations=    17 aa     -1.57950        0.977007       -0.945266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37085223     iterations=    21 aa     -2.38803        0.560370        -1.02101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82066201     iterations=    12 aa     0.557678        -1.36116        0.420754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03726190     iterations=    12 aa      1.13214         2.24088       -0.922021    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49431117     iterations=    17 aa     -1.13992        0.242951E-01     1.31066    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49431117     iterations=    11 aa     -1.18223       -0.207743         1.65380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98361959     iterations=    16 aa     -2.07848         1.21475        0.146873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98361959     iterations=    20 aa    -0.272979         2.51357       -0.685945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91039121     iterations=    18 aa     -2.26511        -2.21674       -0.596960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91941287     iterations=     8 aa    -0.818553       -0.974780       -0.830011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84232350     iterations=    15 aa     -1.28098        -1.36850         1.01684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37085223     iterations=    19 aa     -1.53805        -1.60467        0.417059E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81176982     iterations=     6 aa    -0.151739        -1.35766        -1.40214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84373403     iterations=    11 aa     -2.16290        -1.05807         1.30603    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03726190     iterations=    11 aa     0.808033       -0.383239         1.17908    
guidesymopt> BEST orientation guidesym value     -20.49431117     for aa     -1.016871516        -2.253276057        -1.356095451     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1933586     RMS=    0.6222900015E-02
guidesymcheck> mean and sd:         0.4706123223        0.3097370970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4629747330        0.2918322578 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49673 E=    -121.282506187742     steps=   58 RMS= 0.77026E-02 Markov E=    -121.193358572727     t=     3005.4
guidesymopt> initial guidesym value for identity orientation=    -19.62271674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17846238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38458601     iterations=    15 aa    -0.734631        -2.40073        -1.04038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79059351     iterations=    12 aa     0.658540         1.83207         1.67011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87955273     iterations=    13 aa     -1.65558        0.106175        0.113964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.53680771     iterations=    12 aa     0.263150        0.658254         1.80083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17432316     iterations=    12 aa      2.18326        -1.46330        -1.07209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80613845     iterations=    16 aa    -0.956145         1.45560        0.619945    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48686239     iterations=     7 aa     -1.57174       -0.459797         1.44190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75234676     iterations=     7 aa    -0.150337        -2.28611         1.89595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17432316     iterations=    13 aa      2.35031        0.256773       -0.487083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63320613     iterations=    12 aa    -0.988623         1.93537        -1.08908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87955273     iterations=     9 aa      1.48359        0.236877        0.480274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17432316     iterations=    19 aa      2.37766       -0.744687       -0.858464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74203844     iterations=    10 aa      2.13034       -0.448551        -2.42028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17846238     iterations=    10 aa    -0.551308       -0.871519        -2.04031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17846238     iterations=     8 aa     0.596442       -0.610668        0.449142    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74877640     iterations=    10 aa      1.28079        -1.89120        0.831253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89642296     iterations=    21 aa     -2.63046        0.128303        0.153753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28207747     iterations=    11 aa     -2.22625       -0.477970       -0.573514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72473155     iterations=    12 aa      1.67385        0.451653        -2.35641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69314214     iterations=     7 aa     0.990171        0.661732        0.887723    
guidesymopt> BEST orientation guidesym value     -20.38458601     for aa    -0.7346305590        -2.400725058        -1.040378222     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2825062     RMS=    0.7702630794E-02
guidesymcheck> mean and sd:         0.5334224656        0.3882984304 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5440708461        0.3799274102 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49674 E=    -120.248735555226     steps=   90 RMS= 0.67722E-02 Markov E=    -121.282506187742     t=     3005.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49675 E=    -121.283477833691     steps=  114 RMS= 0.61290E-02 Markov E=    -121.282506187742     t=     3005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49676 E=    -119.218672258765     steps=   62 RMS= 0.79706E-02 Markov E=    -121.283477833691     t=     3005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49677 E=    -121.282690133101     steps=   56 RMS= 0.72158E-02 Markov E=    -121.283477833691     t=     3005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49678 E=    -120.269547374306     steps=  136 RMS= 0.73681E-02 Markov E=    -121.282690133101     t=     3005.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49679 E=    -120.145144654088     steps=   77 RMS= 0.78458E-02 Markov E=    -121.282690133101     t=     3005.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49680 E=    -120.623099601775     steps=  123 RMS= 0.61366E-02 Markov E=    -121.282690133101     t=     3005.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49681 E=    -120.314437690446     steps=   79 RMS= 0.78671E-02 Markov E=    -121.282690133101     t=     3005.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49682 E=    -120.701707762128     steps=   93 RMS= 0.78623E-02 Markov E=    -121.282690133101     t=     3005.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49683 E=    -120.173635333385     steps=   66 RMS= 0.71758E-02 Markov E=    -121.282690133101     t=     3006.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49684 E=    -120.079450416944     steps=   77 RMS= 0.59667E-02 Markov E=    -121.282690133101     t=     3006.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49685 E=    -119.644839120025     steps=   89 RMS= 0.79736E-02 Markov E=    -121.282690133101     t=     3006.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49686 E=    -120.013614335198     steps=  175 RMS= 0.63743E-02 Markov E=    -121.282690133101     t=     3006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49687 E=    -120.363542992127     steps=   71 RMS= 0.67308E-02 Markov E=    -121.282690133101     t=     3006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49688 E=    -121.278389844028     steps=   85 RMS= 0.71770E-02 Markov E=    -121.282690133101     t=     3006.3
guidesymopt> initial guidesym value for identity orientation=    -19.60974341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20924148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21046151     iterations=    18 aa     0.425957         2.41631        0.767217    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28378465     iterations=    26 aa     -2.08840       -0.801907       -0.413984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88923045     iterations=     8 aa     -1.74679       -0.700311        -2.09684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20924148     iterations=    19 aa     0.299668       -0.800135       -0.326874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73328998     iterations=     7 aa     0.262959        0.199025        -1.17633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20924148     iterations=    15 aa    -0.496732       -0.886220        -1.93884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.48019755     iterations=    17 aa      1.78121        0.626945         1.41385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96438373     iterations=    11 aa     -1.97323        -1.63864         1.84509    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.28378465     iterations=    13 aa     -1.34207        -1.75903        0.197661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07932560     iterations=     8 aa     -2.32937        0.805682         1.72179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96438373     iterations=    17 aa      1.03500       -0.722650        0.491081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98626956     iterations=    10 aa    -0.572275E-01   -0.191312        0.784654    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50078321     iterations=    11 aa     0.375900         1.22111        -1.97907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81192578     iterations=    20 aa      1.16524         1.32284         1.17789    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26981246     iterations=    14 aa    -0.540529        0.947536         2.53575    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50078321     iterations=    17 aa      1.86910       -0.977642        0.331693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21046151     iterations=    13 aa     0.103741       -0.993108         1.99997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28378465     iterations=     7 aa     0.330999        0.912799        0.889530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85755217     iterations=    15 aa     0.237204         1.68930       -0.607126E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21046151     iterations=    16 aa    -0.573111       -0.603551        0.393407    
guidesymopt> BEST orientation guidesym value     -20.50078321     for aa      1.869099989       -0.9776419595        0.3316928211     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2783898     RMS=    0.7177025219E-02
guidesymcheck> mean and sd:         0.4734806545        0.3300474729 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4371106466        0.2802026910 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49689 E=    -120.107389012223     steps=   91 RMS= 0.73694E-02 Markov E=    -121.278389844028     t=     3006.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49690 E=    -120.147002761230     steps=   91 RMS= 0.78014E-02 Markov E=    -121.278389844028     t=     3006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49691 E=    -120.113485025941     steps=   59 RMS= 0.69396E-02 Markov E=    -121.278389844028     t=     3006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49692 E=    -119.580757375841     steps=  117 RMS= 0.76444E-02 Markov E=    -121.278389844028     t=     3006.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49693 E=    -119.929821208800     steps=   81 RMS= 0.77298E-02 Markov E=    -121.278389844028     t=     3006.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49694 E=    -120.471318412254     steps=   97 RMS= 0.48248E-02 Markov E=    -121.278389844028     t=     3006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49695 E=    -121.283061208548     steps=   70 RMS= 0.69222E-02 Markov E=    -121.278389844028     t=     3006.6
guidesymopt> initial guidesym value for identity orientation=    -19.60005901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20833551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79372939     iterations=     6 aa      2.10806       -0.394500         1.84130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74515726     iterations=     8 aa     -1.47150         1.63673        -1.13266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84863223     iterations=    11 aa     -1.07229        -1.09835        -1.09888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04384955     iterations=    10 aa     0.322209        -1.22473        0.832932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04384955     iterations=     7 aa     0.985050        -1.02283         1.69107    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.38579997     iterations=    10 aa    -0.614209        0.634081        0.555690E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81224300     iterations=     9 aa      1.48923        0.723183        0.563269    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54235446     iterations=     9 aa      1.37945        -1.57346       -0.125519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07376100     iterations=    21 aa      2.19317       -0.900170        -1.23964    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54235446     iterations=    14 aa     -1.18673       -0.238010         1.69114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04384955     iterations=    18 aa     -1.36799         1.62439         1.18734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71606633     iterations=    10 aa     0.432313       -0.555146E-03    -2.55109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07376100     iterations=    13 aa      1.75504         1.12290       -0.169037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20833551     iterations=    13 aa     0.140566E-01   -0.884629       -0.955683    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31944187     iterations=    15 aa     0.227189        0.805664         1.06278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81224300     iterations=    13 aa    -0.563338         1.89584        -2.04596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89676523     iterations=    15 aa    -0.393887         2.00465        -1.75962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31944187     iterations=    10 aa    -0.497955        -2.38036        0.603015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91489955     iterations=    13 aa     0.190921        -3.19297        0.862059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29278828     iterations=    27 aa    -0.714720E-01    -2.36316        0.835057    
guidesymopt> BEST orientation guidesym value     -20.54235446     for aa      1.379453908        -1.573457438       -0.1255188805     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2830612     RMS=    0.6922189717E-02
guidesymcheck> mean and sd:         0.4728590174        0.3471541722 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4333738722        0.2847935643 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49696 E=    -120.776559600695     steps=   84 RMS= 0.75173E-02 Markov E=    -121.283061208548     t=     3006.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49697 E=    -119.611784501095     steps=  105 RMS= 0.77425E-02 Markov E=    -121.283061208548     t=     3006.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49698 E=    -120.747697562387     steps=   98 RMS= 0.77788E-02 Markov E=    -121.283061208548     t=     3006.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49699 E=    -120.594976170625     steps=   77 RMS= 0.57045E-02 Markov E=    -121.283061208548     t=     3006.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49700 E=    -120.390145188139     steps=   58 RMS= 0.78750E-02 Markov E=    -121.283061208548     t=     3006.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49701 E=    -120.324429872949     steps=   88 RMS= 0.52677E-02 Markov E=    -121.283061208548     t=     3007.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49702 E=    -121.283295000323     steps=   56 RMS= 0.57343E-02 Markov E=    -121.283061208548     t=     3007.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49703 E=    -120.970126171943     steps=   72 RMS= 0.69383E-02 Markov E=    -121.283295000323     t=     3007.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49704 E=    -120.786053811809     steps=   66 RMS= 0.71070E-02 Markov E=    -121.283295000323     t=     3007.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49705 E=    -121.282457044055     steps=   69 RMS= 0.69973E-02 Markov E=    -121.283295000323     t=     3007.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49706 E=    -121.283184719066     steps=   63 RMS= 0.76023E-02 Markov E=    -121.282457044055     t=     3007.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49707 E=    -121.282195015208     steps=   75 RMS= 0.63736E-02 Markov E=    -121.283184719066     t=     3007.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49708 E=    -121.283545402970     steps=   74 RMS= 0.55378E-02 Markov E=    -121.282195015208     t=     3007.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49709 E=    -119.974223619542     steps=   88 RMS= 0.74751E-02 Markov E=    -121.283545402970     t=     3007.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49710 E=    -119.763127536392     steps=  116 RMS= 0.52651E-02 Markov E=    -121.283545402970     t=     3007.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49711 E=    -121.063641115286     steps=   88 RMS= 0.54685E-02 Markov E=    -121.283545402970     t=     3007.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49712 E=    -120.590144790993     steps=  111 RMS= 0.76142E-02 Markov E=    -121.283545402970     t=     3007.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49713 E=    -118.107404043770     steps=  119 RMS= 0.72448E-02 Markov E=    -121.283545402970     t=     3007.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49714 E=    -120.875841567230     steps=   95 RMS= 0.65133E-02 Markov E=    -121.283545402970     t=     3007.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49715 E=    -121.283932712138     steps=   60 RMS= 0.57309E-02 Markov E=    -121.283545402970     t=     3007.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49716 E=    -120.940333092075     steps=  113 RMS= 0.65395E-02 Markov E=    -121.283932712138     t=     3007.7
guidesymopt> initial guidesym value for identity orientation=    -19.52158500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34178593    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43986684     iterations=     9 aa    -0.839357        0.326852        0.981606    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26640019     iterations=    13 aa     -1.09821         2.43612         1.16540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87943503     iterations=    12 aa     -1.29216       -0.216773         1.11966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14501983     iterations=     6 aa    -0.254493        0.135031        -2.87957    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14501983     iterations=     9 aa      2.69854        -1.54208       -0.307220    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24757609     iterations=    10 aa     -2.09435        0.611788E-02     1.05958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98343071     iterations=     8 aa      1.93795       -0.702512         1.77801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79454996     iterations=    14 aa     -2.17941        -1.65244        0.523937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92083263     iterations=    10 aa      1.42679       -0.174590        0.838718E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43955786     iterations=    11 aa     0.971136       -0.428669        -2.13139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37580998     iterations=    12 aa    -0.297696         1.02875       -0.866230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81731634     iterations=    12 aa     0.402767         1.37738         2.09199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12609530     iterations=    10 aa    -0.126738E-01   -0.954843        -1.06647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37580998     iterations=     9 aa      2.24166       -0.108394        0.881660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75698670     iterations=    12 aa    -0.477095E-01     2.59580        -1.30007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79454996     iterations=    10 aa     0.493860        0.250276         1.22404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01013059     iterations=    20 aa    -0.849766         1.39820         1.05253    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.43986684     iterations=    13 aa    -0.952142        0.893659E-01     1.49568    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.43986684     iterations=    13 aa      1.04046        -2.03835       -0.211734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96302456     iterations=    31 aa      1.01380        -1.03190         1.68748    
guidesymopt> BEST orientation guidesym value     -20.43986684     for aa      1.040463870        -2.038345668       -0.2117341094     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9403331     RMS=    0.6539491300E-02
guidesymcheck> mean and sd:         0.5404725134        0.3904805804 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5550437631        0.3974561268 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49717 E=    -121.492727810093     steps=   67 RMS= 0.46548E-02 Markov E=    -120.940333092075     t=     3007.8
guidesymopt> initial guidesym value for identity orientation=    -19.45224701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02098009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80244287     iterations=    12 aa      1.43730       -0.534420       -0.339872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99149567     iterations=    10 aa     0.915063         1.94074        0.142192    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28958771     iterations=    13 aa    -0.677011        0.520739        0.456942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06575474     iterations=    12 aa     -1.01447       -0.103837E-01    -1.45490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99149567     iterations=    13 aa      2.13371        -2.01085        -1.57054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99149567     iterations=    12 aa      1.25194       -0.814065         2.73551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71224503     iterations=     6 aa     0.206069       -0.139924        0.493862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80496708     iterations=     5 aa      3.02083       -0.346278       -0.276848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63473575     iterations=    15 aa      1.40827        -2.56385        0.347623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01196540     iterations=    21 aa      1.18984        -1.08301         2.60385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85467171     iterations=    20 aa     -1.27285       -0.910371        0.779768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21852793     iterations=    10 aa      1.49884        -2.10937         1.21403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06575474     iterations=    10 aa     0.839157         2.09546        0.425652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71224503     iterations=     8 aa     -2.84595        -1.04440        0.349594    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.40205400     iterations=    11 aa    -0.688543        -2.41322        -1.27206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99149567     iterations=    17 aa      1.00560       -0.928682         2.46566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63473575     iterations=     9 aa     -2.85885       -0.695091       -0.372163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80244287     iterations=    10 aa     -1.44629        0.784483       -0.544312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02098009     iterations=    18 aa      1.43426        0.779030         2.24947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85840948     iterations=    10 aa     0.689687         1.17588        0.654027    
guidesymopt> BEST orientation guidesym value     -20.40205400     for aa    -0.6885428136        -2.413221929        -1.272057724     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4927278     RMS=    0.4654827839E-02
guidesymcheck> mean and sd:         0.4711824087        0.3860485155 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4626850388        0.3440691863 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49718 E=    -119.450804107392     steps=   97 RMS= 0.71152E-02 Markov E=    -121.492727810093     t=     3007.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49719 E=    -120.085765613650     steps=  119 RMS= 0.76293E-02 Markov E=    -121.492727810093     t=     3007.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49720 E=    -120.604613801672     steps=   63 RMS= 0.79055E-02 Markov E=    -121.492727810093     t=     3008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49721 E=    -121.304295585057     steps=   64 RMS= 0.52078E-02 Markov E=    -121.492727810093     t=     3008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49722 E=    -121.480596347844     steps=   99 RMS= 0.79729E-02 Markov E=    -121.492727810093     t=     3008.1
guidesymopt> initial guidesym value for identity orientation=    -19.40034702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02725112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11327650     iterations=    15 aa    -0.863437         1.13231        -3.06349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87335438     iterations=    12 aa    -0.600344         2.07266        0.935069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04747167     iterations=    15 aa     0.229179        0.923493        0.790676    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87417338     iterations=    18 aa     -1.21226       -0.877330        0.749153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67464494     iterations=     6 aa      1.00238        -1.66442       -0.790129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.43930363     iterations=     8 aa     0.893104        0.415092         1.04337    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.11327650     iterations=    14 aa     0.317968         2.35160        0.665821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67822584     iterations=    11 aa     -2.27584       -0.168546        -2.02608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87417338     iterations=    15 aa      1.36819        -1.31018        -1.34780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87335438     iterations=    18 aa     0.974754        -1.03971         2.14182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51434584     iterations=     8 aa    -0.473469        0.409291         2.09438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83318103     iterations=     8 aa      2.64220        0.506612        0.402282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99406322     iterations=     9 aa     0.896644        -1.05923         1.64024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02725112     iterations=    20 aa     -1.63247         1.03002        0.438791    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50730524     iterations=    25 aa      2.01064        -1.18085        0.390043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58045101     iterations=    10 aa     -2.38928        -1.67460       -0.652956E-03
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14787487     iterations=    17 aa     -1.33118        -1.72005        0.268003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11327650     iterations=     8 aa    -0.901632       -0.160639        -1.13109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11327650     iterations=    16 aa    -0.794563       -0.377239       -0.633896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99697277     iterations=    13 aa     -1.99244        -1.01089         1.57049    
guidesymopt> BEST orientation guidesym value     -20.50730524     for aa      2.010644297        -1.180854379        0.3900429914     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4805963     RMS=    0.7972946399E-02
guidesymcheck> mean and sd:         0.5100000372        0.3869097615 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5298111903        0.4046796902 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49723 E=    -119.837800078989     steps=  101 RMS= 0.77547E-02 Markov E=    -121.480596347844     t=     3008.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49724 E=    -119.752171316668     steps=   77 RMS= 0.79145E-02 Markov E=    -121.480596347844     t=     3008.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49725 E=    -119.858668593595     steps=   86 RMS= 0.72348E-02 Markov E=    -121.480596347844     t=     3008.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49726 E=    -121.480812115336     steps=   80 RMS= 0.66726E-02 Markov E=    -121.480596347844     t=     3008.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49727 E=    -119.429298035352     steps=  127 RMS= 0.71836E-02 Markov E=    -121.480812115336     t=     3008.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49728 E=    -120.239025953790     steps=   57 RMS= 0.70405E-02 Markov E=    -121.480812115336     t=     3008.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49729 E=    -119.006059711104     steps=  126 RMS= 0.60391E-02 Markov E=    -121.480812115336     t=     3008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49730 E=    -120.315582736278     steps=   82 RMS= 0.76740E-02 Markov E=    -121.480812115336     t=     3008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49731 E=    -120.614723427868     steps=   75 RMS= 0.63851E-02 Markov E=    -121.480812115336     t=     3008.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49732 E=    -121.480927438257     steps=   62 RMS= 0.64145E-02 Markov E=    -121.480812115336     t=     3008.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49733 E=    -121.480739268803     steps=   53 RMS= 0.66224E-02 Markov E=    -121.480927438257     t=     3008.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49734 E=    -119.318914897391     steps=  132 RMS= 0.78058E-02 Markov E=    -121.480739268803     t=     3008.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49735 E=    -119.775501062771     steps=   73 RMS= 0.56687E-02 Markov E=    -121.480739268803     t=     3008.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49736 E=    -121.480998424238     steps=   81 RMS= 0.68994E-02 Markov E=    -121.480739268803     t=     3008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49737 E=    -120.399534063520     steps=   92 RMS= 0.54423E-02 Markov E=    -121.480998424238     t=     3008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49738 E=    -121.248214998315     steps=   70 RMS= 0.79510E-02 Markov E=    -121.480998424238     t=     3008.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49739 E=    -119.218095158339     steps=   64 RMS= 0.65909E-02 Markov E=    -121.480998424238     t=     3008.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49740 E=    -120.762835139641     steps=  107 RMS= 0.77137E-02 Markov E=    -121.480998424238     t=     3009.0
guidesymopt> initial guidesym value for identity orientation=    -19.84223968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49363253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18884001     iterations=    13 aa      1.51283         1.34063       -0.843058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99408958     iterations=     8 aa     -2.46042        0.414875        0.819186E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29679712     iterations=     8 aa    -0.377581       -0.843800        0.754001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34479374     iterations=    10 aa    -0.117038        0.866124        -1.05400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10580092     iterations=     8 aa     0.486287       -0.207118E-01   -0.248125E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02190254     iterations=    13 aa    -0.206299       -0.169426E-02    -2.24996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87972510     iterations=     8 aa     -1.83343       -0.176604E-01    0.258308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06294015     iterations=    18 aa    -0.576174E-01     1.49430       -0.198794E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02190254     iterations=     9 aa     0.125352       -0.160619         2.18843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29679712     iterations=    11 aa     0.882788        -1.01516         2.78128    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49363253     iterations=    12 aa      1.36666        0.866055E-01     1.46767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34479374     iterations=    11 aa      2.49363        0.863566         1.08884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10580092     iterations=     8 aa     -2.39972         1.20781       -0.281922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05912216     iterations=    13 aa      1.68339       -0.433066       -0.657385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34479374     iterations=    12 aa    -0.877632        0.175052         1.27321    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49363253     iterations=     9 aa     -1.98885        0.302708        0.845041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35869284     iterations=    15 aa    -0.442626        0.613059        0.299605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35869284     iterations=    10 aa     0.579888E-02    -2.43390       -0.432131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29679712     iterations=     8 aa     -1.41181         2.28750         1.27588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28456957     iterations=    16 aa    -0.842675        0.484585        0.370932    
guidesymopt> BEST orientation guidesym value     -20.49363253     for aa     -1.988850975        0.3027075139        0.8450414636     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7628351     RMS=    0.7713691152E-02
guidesymcheck> mean and sd:         0.5141480069        0.4548283471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0900873001        2.0900873001       -3.5257115649
guidesymcheck> mean and sd:         0.4960651020        0.4177709680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.0330616066        2.2796383039       -3.3925253666
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49741 E=    -118.929347550158     steps=   66 RMS= 0.59952E-02 Markov E=    -120.762835139641     t=     3009.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49742 E=    -119.476721048514     steps=  127 RMS= 0.76965E-02 Markov E=    -120.762835139641     t=     3009.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49743 E=    -121.124277328846     steps=   78 RMS= 0.68462E-02 Markov E=    -120.762835139641     t=     3009.2
guidesymopt> initial guidesym value for identity orientation=    -19.89667767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52367130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67649131     iterations=     8 aa      1.09539       -0.369985        -2.15725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37925966     iterations=     8 aa      1.00270         2.34735        -1.18618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36389405     iterations=    16 aa     -1.39635        -2.61098         1.31366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12984315     iterations=    14 aa      1.58433        0.432502        0.524673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20471055     iterations=     9 aa      1.76547         2.37557       -0.518369E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18943810     iterations=    11 aa     -2.67545       -0.532658        0.226131    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56864867     iterations=     9 aa     0.175776         2.03640         1.74978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35505632     iterations=     8 aa     0.790086        -2.07573         1.68665    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67649131     iterations=    19 aa     0.259045        0.912954        0.812854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51342813     iterations=    15 aa    -0.218290        -2.45890       -0.585628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07930235     iterations=     9 aa      2.52160         1.84726       -0.423846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95543715     iterations=    11 aa    -0.774207         1.39068        0.175239    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67649131     iterations=    14 aa     0.777726        0.512614       -0.506374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07930235     iterations=    14 aa    -0.611492E-01   -0.301748        -1.74798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49436688     iterations=    17 aa      1.35750        0.448762         1.87056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28278801     iterations=     8 aa      2.31070       -0.936800        -1.64503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42415233     iterations=    27 aa     -1.80966        -1.01669       -0.595220    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67649131     iterations=    17 aa     -2.03729       -0.974936       -0.445720    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67649131     iterations=     8 aa      1.39499        -2.20219         1.23821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24216096     iterations=    13 aa      1.94789       -0.392624         1.81875    
guidesymopt> BEST orientation guidesym value     -20.67649131     for aa     -2.037289397       -0.9749364983       -0.4457195952     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1242773     RMS=    0.6846237995E-02
guidesymcheck> mean and sd:         0.5009880837        0.3566803495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.6178021350        1.6178021350       -3.6649551392
guidesymcheck> mean and sd:         0.4830549871        0.3273745701 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49744 E=    -119.265071318145     steps=  131 RMS= 0.65723E-02 Markov E=    -121.124277328846     t=     3009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49745 E=    -120.940680954908     steps=   86 RMS= 0.74697E-02 Markov E=    -121.124277328846     t=     3009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49746 E=    -121.198632698409     steps=   93 RMS= 0.65299E-02 Markov E=    -121.124277328846     t=     3009.4
guidesymopt> initial guidesym value for identity orientation=    -19.89196404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51690506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13057372     iterations=    11 aa     0.349406       -0.290712       -0.879677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29921825     iterations=     8 aa    -0.353788E-01    -1.68835        0.116768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74069464     iterations=    17 aa      1.07957       -0.722702        -2.61713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29921825     iterations=    10 aa     0.156531        -1.68827        0.286676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96535266     iterations=     9 aa     0.659049         2.54749         1.79337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50505940     iterations=    14 aa     0.337004       -0.788244       -0.862991    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74069464     iterations=    13 aa    -0.867894        0.964139         2.61234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97563692     iterations=     9 aa    -0.699300         1.01290        0.514445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41582871     iterations=    12 aa    -0.259028        -1.35741        -1.61835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22474486     iterations=    16 aa    -0.319532         1.95754        0.535677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96535266     iterations=    10 aa    -0.541408E-01     1.52127        -2.11387    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74069464     iterations=    14 aa      1.06833       -0.806532        -2.71109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07107555     iterations=    10 aa    -0.767027         1.52967        0.318705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50505940     iterations=    15 aa     -1.72223         1.54369       -0.232072E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26089399     iterations=     9 aa     0.876280E-01   -0.200734         1.86923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51690506     iterations=    11 aa    -0.415087        0.694926       -0.231189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13057372     iterations=    12 aa     -2.06575        -1.97545        0.540828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67234119     iterations=    18 aa      1.97807         1.03279       -0.365648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41327825     iterations=     8 aa    -0.396271        0.960154       -0.900303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22474486     iterations=    13 aa    -0.362042        -1.14129       -0.108174    
guidesymopt> BEST orientation guidesym value     -20.74069464     for aa    -0.8678939004        0.9641392564         2.612343062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1986327     RMS=    0.6529877032E-02
guidesymcheck> mean and sd:         0.4791086796        0.3313478892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5344835112        1.5344835112       -3.5905165859
guidesymcheck> mean and sd:         0.4888406060        0.3501733945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.5890926283        1.8667161051       -3.6849462931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49747 E=    -120.998447766096     steps=   92 RMS= 0.76322E-02 Markov E=    -121.198632698409     t=     3009.5
guidesymopt> initial guidesym value for identity orientation=    -19.82570358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71259539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34595405     iterations=    15 aa      1.67007        0.988150        -3.11492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70685776     iterations=    21 aa      2.19942        -1.58762        -1.31925    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71259539     iterations=    11 aa    -0.391489         1.03906         2.02192    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21738668     iterations=    12 aa      1.11300       -0.878329         1.94746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10318142     iterations=    12 aa      1.50949        -1.36083        0.284743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51853053     iterations=    15 aa     0.581523        0.787847        -2.21159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16131948     iterations=    12 aa     0.350355        0.439703         2.28805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21738668     iterations=    13 aa     0.697654         1.85536       -0.175042    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71259539     iterations=    12 aa     0.306429        0.883961        0.758206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36937972     iterations=    13 aa      1.03360         2.05129        -1.46264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92604890     iterations=    10 aa     -1.49076        0.434830         1.99631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18625517     iterations=    11 aa      1.33590         1.14624         1.20969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25836661     iterations=    10 aa     0.524497        -1.60765        0.636623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47546699     iterations=    10 aa     0.896550        0.126797         1.50909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36937972     iterations=     8 aa    -0.272258        -1.34210        -1.60051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16131948     iterations=    11 aa     0.334619        -3.21440        0.680119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20042768     iterations=     8 aa    -0.893737E-01    -1.18440        0.815136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70685776     iterations=    12 aa      1.18209         1.90054        0.230527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34595405     iterations=     8 aa      2.06999         1.41878         1.44619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48893867     iterations=     7 aa     -1.47279        0.572669        -1.01812    
guidesymopt> BEST orientation guidesym value     -20.71259539     for aa     0.3064294781        0.8839610323        0.7582056307     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9984478     RMS=    0.7632232007E-02
guidesymcheck> mean and sd:         0.4818637533        0.3596302895 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4909336714        0.3750482200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7373261900        2.6954836082       -3.3256205813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49748 E=    -119.427329085149     steps=  110 RMS= 0.75884E-02 Markov E=    -120.998447766096     t=     3009.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49749 E=    -120.091042213675     steps=   58 RMS= 0.64798E-02 Markov E=    -120.998447766096     t=     3009.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49750 E=    -119.850538960157     steps=   93 RMS= 0.68639E-02 Markov E=    -120.998447766096     t=     3009.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49751 E=    -120.500001405024     steps=  112 RMS= 0.79782E-02 Markov E=    -120.998447766096     t=     3009.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49752 E=    -120.755549265241     steps=   89 RMS= 0.68164E-02 Markov E=    -120.998447766096     t=     3009.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49753 E=    -119.810787768982     steps=  125 RMS= 0.58711E-02 Markov E=    -120.998447766096     t=     3009.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49754 E=    -119.774656350690     steps=   78 RMS= 0.74370E-02 Markov E=    -120.998447766096     t=     3009.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49755 E=    -121.099441725427     steps=  142 RMS= 0.74546E-02 Markov E=    -120.998447766096     t=     3009.9
guidesymopt> initial guidesym value for identity orientation=    -19.77275909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68536978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24443614     iterations=     6 aa     -1.22824        -1.35264        0.326668    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54126454     iterations=    15 aa     0.712923E-01    0.896969        -1.43387    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68536978     iterations=     9 aa     0.976350        0.135380E-01    -1.39240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35733552     iterations=    23 aa     -1.38699       -0.872795        -1.48900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27818113     iterations=    30 aa     0.270832E-01    -1.02180         1.48592    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68536978     iterations=     7 aa      1.74647        -2.15207         1.32108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85201774     iterations=     6 aa    -0.686220         2.85209        0.840801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35733552     iterations=    13 aa    -0.122481        -1.44168       -0.114951E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16129603     iterations=     8 aa    -0.789642E-01   -0.250885        0.674047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03316295     iterations=     9 aa    -0.111676       -0.928301        -1.18103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54126454     iterations=    12 aa    -0.913603        0.535062E-01     1.55352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35733552     iterations=    23 aa    -0.452423         1.66070        0.512252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54126454     iterations=    14 aa      1.62782        -1.65946        0.921980E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20689498     iterations=    15 aa     -1.82939        -2.37145        0.854969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27818113     iterations=    12 aa     0.330382        -1.06335         1.97942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16129603     iterations=    14 aa     -3.21737        0.433906        0.367633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40489688     iterations=     9 aa     -2.38148       -0.864035        0.998937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91487071     iterations=     8 aa    -0.426679        0.315310         2.71959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13047779     iterations=    10 aa    -0.477824       -0.476933         2.56099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05417200     iterations=     9 aa     -1.36733        0.397829E-01   -0.725653    
guidesymopt> BEST orientation guidesym value     -20.68536978     for aa     0.9763498596        0.1353802112E-01    -1.392404097     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0994417     RMS=    0.7454571657E-02
guidesymcheck> mean and sd:         0.4712330458        0.3636624753 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.7560961249        1.7560961249       -3.3961566768
       5        1.7643682232        1.7643682232       -3.7703215587
guidesymcheck> suggest replacing atom        5 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49756 E=     -119.1706362853 steps=   60 RMS= 0.69389E-02                               t=     3010.0
guidesymcheck> suggest replacing atom       15 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49757 E=     -120.3082558692 steps=  117 RMS= 0.55280E-02                               t=     3010.1
guidesymcheck> mean and sd:         0.4589480219        0.3517912963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7352306252        2.7756898699       -3.8688111545
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49758 E=    -120.107424216205     steps=   69 RMS= 0.78890E-02 Markov E=    -121.099441725427     t=     3010.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49759 E=    -120.161868053513     steps=  107 RMS= 0.77225E-02 Markov E=    -121.099441725427     t=     3010.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49760 E=    -120.944036916546     steps=   97 RMS= 0.74983E-02 Markov E=    -121.099441725427     t=     3010.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49761 E=    -120.989706876156     steps=   53 RMS= 0.53073E-02 Markov E=    -121.099441725427     t=     3010.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49762 E=    -121.306275214263     steps=   86 RMS= 0.69457E-02 Markov E=    -121.099441725427     t=     3010.3
guidesymopt> initial guidesym value for identity orientation=    -19.79717734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93620583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15321611     iterations=     6 aa     0.154223         1.23439        -2.36896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99979134     iterations=     6 aa     -1.36895        -1.45251        -1.20347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22458269     iterations=    12 aa     -2.22776         1.35795         1.67992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92867014     iterations=     7 aa      2.57111         1.29462       -0.182180    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21018532     iterations=     9 aa      1.78460        -1.08625        0.302227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26151014     iterations=    12 aa     0.177643       -0.571375        -1.31856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23763520     iterations=     9 aa    -0.156024         1.69488        0.177583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40686617     iterations=    11 aa     0.848224       -0.846629        0.665470E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88175694     iterations=     7 aa    -0.808384        -2.60790        0.356580E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93620583     iterations=    16 aa     -1.50249        -1.69924        0.938466E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40686617     iterations=     8 aa     -1.29870         1.44584       -0.219982E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13161255     iterations=    11 aa     0.168178       -0.291775       -0.729386E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44193860     iterations=    13 aa    -0.258858        -1.02985        -2.17042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29332701     iterations=     9 aa    -0.823472       -0.826872       -0.922657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29332701     iterations=    14 aa    -0.471214        -1.02124       -0.299189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40686617     iterations=    14 aa      1.38678        0.370996         1.85798    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93620583     iterations=     8 aa      1.00224       -0.482772        -2.22259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23763520     iterations=    13 aa      1.92982       -0.307982         2.20303    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93620583     iterations=     8 aa     -2.14810       -0.823380       -0.411292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54092168     iterations=     9 aa      2.35248       -0.563966        0.657693    
guidesymopt> BEST orientation guidesym value     -20.93620583     for aa     -2.148096155       -0.8233803936       -0.4112920622     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3062752     RMS=    0.6945653381E-02
guidesymcheck> mean and sd:         0.4261813723        0.3609009638 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6823190327        1.6823190327       -3.9199586945
guidesymcheck> mean and sd:         0.4390721039        0.3868335929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6396043501        1.7605416153       -3.7074343823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49763 E=    -120.231005266766     steps=   92 RMS= 0.66569E-02 Markov E=    -121.306275214263     t=     3010.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49764 E=    -121.241700963371     steps=   86 RMS= 0.72081E-02 Markov E=    -121.306275214263     t=     3010.4
guidesymopt> initial guidesym value for identity orientation=    -19.89840719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41036176    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07654593     iterations=    11 aa     0.773335        0.438787       -0.440607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18463450     iterations=     9 aa    -0.477692        0.888821        -1.30585    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07654593     iterations=    10 aa     -2.09140         1.80375        -1.29503    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07654593     iterations=    13 aa    -0.344264         1.03465         2.10089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79713161     iterations=     9 aa     0.128035        -2.40488       -0.587979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99780542     iterations=     9 aa    -0.804069        0.300701E-01    -2.50474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36836648     iterations=    13 aa     -1.47322         1.81382         1.39278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79713161     iterations=    10 aa      2.54887        0.635526         1.03500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37760720     iterations=    17 aa      1.32549         1.26970        -1.14608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79713161     iterations=    13 aa     0.812070        0.819079        -2.65823    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07654593     iterations=    17 aa     0.965098       -0.787404        -2.61722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22190826     iterations=     9 aa    -0.610227        -1.02291       -0.593076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79713161     iterations=     9 aa     0.427062        0.895849        -2.05832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79713161     iterations=    14 aa     -1.69156        -2.13389        -1.13653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79713161     iterations=    16 aa     -1.40485        -2.25530        -1.07076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08861842     iterations=     9 aa    -0.225305       -0.408753        -2.24453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37760720     iterations=     5 aa     0.976752         1.46990       -0.833378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79713161     iterations=    20 aa     0.225785        0.899823        -1.69335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07731649     iterations=     9 aa     0.717794         1.22297         1.67279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79713161     iterations=    20 aa      1.60743         2.76324         1.27316    
guidesymopt> BEST orientation guidesym value     -21.07654593     for aa     0.9650976065       -0.7874040960        -2.617222759     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2417010     RMS=    0.7208072047E-02
guidesymcheck> mean and sd:         0.4941261592        0.5652051401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        3.3894890055        3.3894890055       -3.3934786776
guidesymcheck> mean and sd:         0.4536268089        0.4720024252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.7215562360        2.8621699092       -3.7805654652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49765 E=    -120.511013250005     steps=   61 RMS= 0.63536E-02 Markov E=    -121.241700963371     t=     3010.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49766 E=    -121.242272687970     steps=   51 RMS= 0.59103E-02 Markov E=    -121.241700963371     t=     3010.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49767 E=    -120.546230974978     steps=   91 RMS= 0.70004E-02 Markov E=    -121.242272687970     t=     3010.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49768 E=    -120.267230482093     steps=   96 RMS= 0.73597E-02 Markov E=    -121.242272687970     t=     3010.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49769 E=    -121.023838750704     steps=  141 RMS= 0.79134E-02 Markov E=    -121.242272687970     t=     3010.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49770 E=    -120.466572227770     steps=   83 RMS= 0.78762E-02 Markov E=    -121.242272687970     t=     3010.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49771 E=    -120.699728856044     steps=  117 RMS= 0.79337E-02 Markov E=    -121.242272687970     t=     3010.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49772 E=    -121.242671865985     steps=   71 RMS= 0.44700E-02 Markov E=    -121.242272687970     t=     3010.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49773 E=    -120.668628614803     steps=   51 RMS= 0.51645E-02 Markov E=    -121.242671865985     t=     3010.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49774 E=    -120.281140139185     steps=  100 RMS= 0.68577E-02 Markov E=    -121.242671865985     t=     3011.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49775 E=    -119.824376210721     steps=  112 RMS= 0.73356E-02 Markov E=    -121.242671865985     t=     3011.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49776 E=    -121.072155692182     steps=   93 RMS= 0.34441E-02 Markov E=    -121.242671865985     t=     3011.1
guidesymopt> initial guidesym value for identity orientation=    -20.04986962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47041317    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16542453     iterations=    11 aa      1.15827         1.68354         1.58248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45958960     iterations=    11 aa     0.218671         2.04148        -1.02901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36503094     iterations=    13 aa     0.451765         1.94206        0.191636E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00239338     iterations=     7 aa     -1.12230       -0.892308        -2.03201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16542453     iterations=     7 aa    -0.183212E-01    -2.24453        -1.89465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13912474     iterations=     8 aa     0.306480E-01     1.46393       -0.156889E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45958960     iterations=     8 aa      1.44244        0.997733         2.46395    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29034975     iterations=     9 aa     -1.17077       -0.852885        0.607125    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59093553     iterations=    11 aa    -0.468648         1.06698         2.31684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16542453     iterations=    12 aa      1.53848       -0.838784       -0.490144    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59093553     iterations=     8 aa     -2.35375       -0.630395E-01   -0.720850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47041317     iterations=    10 aa     0.597701        0.968381        -2.48543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53656484     iterations=    13 aa    -0.738543         1.09794         2.25773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53656484     iterations=     9 aa    -0.859621         1.07136         2.39664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53656484     iterations=    13 aa    -0.249159         1.13044         1.61241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43208122     iterations=     6 aa     0.915425         1.50294       -0.785495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53656484     iterations=    14 aa      1.16442       -0.243963E-01    -1.64930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55658569     iterations=    11 aa     0.658995       -0.557825        0.127664E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47388211     iterations=    15 aa    -0.575564        0.265114E-01     1.01447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53656484     iterations=    10 aa      1.22438       -0.736470        -2.52987    
guidesymopt> BEST orientation guidesym value     -20.59093553     for aa     -2.353748522       -0.6303950298E-01   -0.7208504206     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0721557     RMS=    0.3444147044E-02
guidesymcheck> mean and sd:         0.5294087685        0.4101508401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8443901546        1.8443901546       -3.7805660630
guidesymcheck> mean and sd:         0.5283859079        0.4421924414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.4991090673        4.0600381493       -3.2764522661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49777 E=    -120.892709173706     steps=   79 RMS= 0.57240E-02 Markov E=    -121.072155692182     t=     3011.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49778 E=    -120.021887012615     steps=  126 RMS= 0.59412E-02 Markov E=    -121.072155692182     t=     3011.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49779 E=    -120.374532812885     steps=  118 RMS= 0.64760E-02 Markov E=    -121.072155692182     t=     3011.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49780 E=    -121.071676307945     steps=   84 RMS= 0.61907E-02 Markov E=    -121.072155692182     t=     3011.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49781 E=    -120.907808811433     steps=  118 RMS= 0.69916E-02 Markov E=    -121.071676307945     t=     3011.4
guidesymopt> initial guidesym value for identity orientation=    -20.26894720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67280958    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65277501     iterations=    16 aa      1.58800        -1.38793        -1.42319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47900006     iterations=    11 aa     0.346860E-02    -2.04164        0.229277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45003771     iterations=    11 aa    -0.886369         1.50767        -1.66764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47900006     iterations=     8 aa    -0.477631         1.06904         1.07090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54470965     iterations=    14 aa      1.11422       -0.916119E-01    0.748268    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12256941     iterations=     9 aa     0.604666        0.860001        0.597769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65277501     iterations=     8 aa      1.70820        -1.10546        -1.25046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40617968     iterations=     8 aa      1.25261        0.564068       -0.289917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65702958     iterations=    21 aa    -0.853197        -1.12922        -2.62610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78309878     iterations=    15 aa     -1.09001        0.401418        -2.13927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78209495     iterations=    19 aa    -0.590404        0.602292        0.469441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38237255     iterations=    11 aa      1.38381         1.19890         1.34269    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12256941     iterations=     7 aa     -1.88469       -0.956589       -0.190441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37341482     iterations=    15 aa     0.687223         2.25689       -0.224536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65702958     iterations=    28 aa     0.227981        -1.02017        -1.12198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45003771     iterations=     7 aa     -1.45790       -0.327363        0.310151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78209495     iterations=    10 aa    -0.936561        0.150293         1.65574    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35702426     iterations=    14 aa     -1.30472        -1.67054        0.570934E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38237255     iterations=     8 aa     -1.34869        0.699282       -0.462674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12256941     iterations=    11 aa     -2.19892        0.768394        -1.08852    
guidesymopt> BEST orientation guidesym value     -21.35702426     for aa     -1.304724066        -1.670538765        0.5709341458E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9078088     RMS=    0.6991630107E-02
guidesymcheck> mean and sd:         0.4088402808        0.3211253456 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6533585385        1.6533585385       -3.6989247273
guidesymcheck> mean and sd:         0.4015117853        0.2924845807 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49782 E=    -121.101451845790     steps=   98 RMS= 0.66120E-02 Markov E=    -120.907808811433     t=     3011.5
guidesymopt> initial guidesym value for identity orientation=    -20.03081069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90426180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33104999     iterations=     8 aa    -0.989674E-01    -2.33979       -0.545498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06245046     iterations=     9 aa     -2.52788         1.66258        0.278894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05960850     iterations=    12 aa     -1.28701       -0.582517       -0.512615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49089517     iterations=     5 aa     0.749728       -0.443429        0.461473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45376591     iterations=    16 aa     -1.32831        -2.55944       -0.545864E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45573761     iterations=    12 aa      2.28472       -0.187800        0.823419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45376591     iterations=     8 aa      1.68463        -2.44743        0.313146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38255002     iterations=    15 aa     0.930042       -0.978648         2.58992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35193012     iterations=     9 aa     -1.90369        0.185775        0.772663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45376591     iterations=     8 aa     0.171257        0.203661       -0.727067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19834786     iterations=     7 aa      1.39422       -0.638370         2.19115    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90426180     iterations=    15 aa      1.09243       -0.680683        -2.12813    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90426180     iterations=    27 aa     -2.19878       -0.813734E-01   -0.697351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33104999     iterations=    12 aa     0.336359        -2.28067       -0.355997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86211670     iterations=    10 aa     -1.18162        -1.79935        0.187332    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90426180     iterations=    11 aa     -2.23209        0.217833       -0.843806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38255002     iterations=    20 aa      1.53436         1.56084       -0.102219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86211670     iterations=     9 aa    -0.482935E-02     1.08610         1.35840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98283065     iterations=    12 aa      1.37539        0.670839        -1.48614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86211670     iterations=    20 aa      1.13588       -0.861874        -2.61479    
guidesymopt> BEST orientation guidesym value     -20.90426180     for aa      1.118831107       -0.2017786979        -1.470685946     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1014518     RMS=    0.6612037100E-02
guidesymcheck> mean and sd:         0.4535581116        0.3518699688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4189452926        0.2935444373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.3146603586        2.6293207172       -3.5504566612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49783 E=    -120.575282398804     steps=   69 RMS= 0.60266E-02 Markov E=    -121.101451845790     t=     3011.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49784 E=    -119.675038144729     steps=  101 RMS= 0.71078E-02 Markov E=    -121.101451845790     t=     3011.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49785 E=    -119.812326301405     steps=   93 RMS= 0.73786E-02 Markov E=    -121.101451845790     t=     3011.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49786 E=    -120.440868794837     steps=  132 RMS= 0.73014E-02 Markov E=    -121.101451845790     t=     3011.8
guidesymopt> initial guidesym value for identity orientation=    -20.36427501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59798153    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86189922     iterations=    14 aa    -0.326808       -0.883368        0.824044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80194680     iterations=    15 aa      2.10154         1.06134         1.11178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68042179     iterations=     8 aa     0.662463         1.96002         1.11542    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53447540     iterations=    11 aa     0.149720        0.107931        -1.08721    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63120913     iterations=     8 aa    -0.314707        0.247557E-01    -2.44108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30529250     iterations=    21 aa     -2.34243        -1.99562        0.746518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39088128     iterations=    16 aa    -0.322686        -2.11621         2.00315    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86189922     iterations=    10 aa     -1.10412         2.34084         1.20178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59798153     iterations=    10 aa     0.970443        0.249875       -0.568132    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88388778     iterations=    10 aa     -1.73656        -2.16425        -1.11389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86189922     iterations=     7 aa     -1.55250         2.20961         1.30927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78303962     iterations=    13 aa    -0.931482        -1.33717        -2.73192    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88388778     iterations=    13 aa    -0.275117        0.742779       -0.642668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57009419     iterations=    20 aa     0.860721         1.70288       -0.448011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63120913     iterations=     8 aa    -0.377549E-01   -0.242367        0.530716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68042179     iterations=    13 aa     0.100507         2.21033         1.43683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86189922     iterations=    10 aa    -0.454394       -0.805381        0.529004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73505201     iterations=    13 aa     0.872984        -2.08237       -0.528271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29843025     iterations=     7 aa     -2.63438         1.03631       -0.317559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36880607     iterations=     8 aa      1.03212        0.831917        0.411330    
guidesymopt> BEST orientation guidesym value     -20.88388778     for aa     -1.736563674        -2.164248236        -1.113889222     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4408688     RMS=    0.7301388363E-02
guidesymcheck> mean and sd:         0.4882664048        0.3918853860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9065638771        1.9065638771       -3.5769239737
guidesymcheck> mean and sd:         0.4631621635        0.3459997490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5066909649        2.9993163102       -3.6917835853
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49787 E=    -120.633043579290     steps=  123 RMS= 0.60133E-02 Markov E=    -120.440868794837     t=     3011.9
guidesymopt> initial guidesym value for identity orientation=    -20.62376347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79452563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57662428     iterations=     8 aa     0.996359         1.02017        -2.03146    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82240138     iterations=    11 aa     -1.97459        0.574411        0.413806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58019629     iterations=    10 aa     0.386169        -1.40902        0.231984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56199399     iterations=    16 aa     0.314550        -2.13517        -2.30122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63901087     iterations=    13 aa      1.35014         1.62277       -0.384448    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97286839     iterations=    10 aa    -0.950257       -0.379947         2.26374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53178460     iterations=    10 aa     0.832554         1.74818         1.21908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85944764     iterations=    14 aa     -1.87799         1.14597        0.287193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70756122     iterations=     9 aa     -2.42642         1.90714        0.787943    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97286839     iterations=     9 aa    -0.876509        0.661268E-01     1.42575    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97286839     iterations=    14 aa      1.96431         2.23504         1.25207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63403843     iterations=    12 aa     0.211320        0.652950E-01    -1.53642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85255263     iterations=    12 aa    -0.448668         1.10413       -0.793947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45786545     iterations=     7 aa    -0.429062        0.430137         1.62125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79452563     iterations=     8 aa    -0.299919         1.13425         2.01605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70565849     iterations=    13 aa      2.01739        0.508142        -1.62588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84997534     iterations=     8 aa     -1.12066         2.00339       -0.146711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63403843     iterations=    14 aa    -0.636049E-01    0.213040         1.57475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57662428     iterations=    10 aa     0.222317        -1.99936       -0.372979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52069104     iterations=    10 aa      1.02246        -1.87430        0.603604    
guidesymopt> BEST orientation guidesym value     -20.97286839     for aa    -0.8765088659        0.6612678898E-01     1.425746652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6330436     RMS=    0.6013279561E-02
guidesymcheck> mean and sd:         0.4456493478        0.3301903191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7660498320        1.7660498320       -3.5781138967
guidesymcheck> mean and sd:         0.4518657754        0.3387838808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7778471397        2.1610157987       -3.2713464907
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49788 E=    -119.815844988561     steps=  112 RMS= 0.69249E-02 Markov E=    -120.633043579290     t=     3012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49789 E=    -120.690767891383     steps=  195 RMS= 0.67502E-02 Markov E=    -120.633043579290     t=     3012.1
guidesymopt> initial guidesym value for identity orientation=    -20.57688157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69035986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57639469     iterations=    16 aa     0.183606        0.129403        -1.42639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62956463     iterations=     9 aa      2.10042        0.395869        -1.60624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61993846     iterations=    10 aa     0.500571         1.26224         1.47221    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06452814     iterations=    13 aa     -2.34043       -0.220663       -0.840752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62956463     iterations=     8 aa      1.33535       -0.963867         1.84833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96420228     iterations=    15 aa      1.34499        -1.31444       -0.278939E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50990628     iterations=    12 aa     -1.01794        0.693568         1.23504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71772248     iterations=    15 aa      1.90845       -0.922129        -1.68232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65272314     iterations=     8 aa      1.24657         1.11174         1.21890    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22352805     iterations=    14 aa    -0.558978        0.565070        0.143663E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24093821     iterations=    20 aa    -0.875402         2.27376       -0.452389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62956463     iterations=    12 aa     -1.25410       -0.813384        -1.33152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22352805     iterations=     9 aa      2.51261        0.319661        0.849031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09551312     iterations=     8 aa    -0.807766       -0.541362       -0.165386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65451135     iterations=    13 aa      1.54527         2.35519        0.295598E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62956463     iterations=    12 aa      1.54801       -0.796465         2.06718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09551312     iterations=     7 aa     -1.00134       -0.158581       -0.959971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22352805     iterations=    11 aa    -0.922141       -0.226411         1.94993    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24093821     iterations=    12 aa     -2.23364        0.903852        0.310930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22352805     iterations=    15 aa    -0.851621       -0.921510         2.98524    
guidesymopt> BEST orientation guidesym value     -21.24093821     for aa    -0.8754024107         2.273755095       -0.4523891495     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6907679     RMS=    0.6750189308E-02
guidesymcheck> mean and sd:         0.4262230520        0.3572764851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.0941585459        2.0941585459       -3.5954892770
guidesymcheck> mean and sd:         0.4420095139        0.3751266395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7605878053        2.0275494041       -3.7775345351
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49790 E=    -119.267734324336     steps=   67 RMS= 0.65772E-02 Markov E=    -120.690767891383     t=     3012.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49791 E=    -120.008025314972     steps=  100 RMS= 0.78756E-02 Markov E=    -120.690767891383     t=     3012.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49792 E=    -120.361949688854     steps=  102 RMS= 0.62537E-02 Markov E=    -120.690767891383     t=     3012.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49793 E=    -120.548738066225     steps=   74 RMS= 0.71570E-02 Markov E=    -120.690767891383     t=     3012.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49794 E=    -120.665545436883     steps=   81 RMS= 0.78341E-02 Markov E=    -120.690767891383     t=     3012.4
guidesymopt> initial guidesym value for identity orientation=    -20.31674435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17675382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.15833578     iterations=     9 aa    -0.988470       -0.222983         1.78233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33752959     iterations=     9 aa     0.446429         2.56267        0.138632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84372592     iterations=    10 aa    -0.824850        0.766746       -0.109049    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17675382     iterations=    11 aa     0.739382        0.727126         2.81325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82456758     iterations=    12 aa     0.830559        -2.29346         1.00797    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17675382     iterations=     9 aa     0.795864        0.410023         2.26419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22684539     iterations=     5 aa     -1.87354        -1.45488       -0.992813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82456758     iterations=    14 aa     -2.26648       -0.542234       -0.751106    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17675382     iterations=     8 aa     -1.82903         1.61072       -0.412474E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57665609     iterations=    16 aa     0.542669         1.71746       -0.110325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82456758     iterations=    11 aa     -1.74462        -1.39447       -0.290890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82456758     iterations=    15 aa    -0.614025        -2.16043        0.388515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57665609     iterations=    18 aa    -0.495245         1.78994        0.705063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85316840     iterations=    11 aa     0.837936         2.09759        0.557378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33752959     iterations=     8 aa      2.19647         1.50139       -0.425939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84372592     iterations=    17 aa     0.971598         1.31162        -2.58432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57665609     iterations=     7 aa     0.220008         1.78889        0.151961    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17675382     iterations=    13 aa     -2.44008        0.501776        0.450649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82456758     iterations=    10 aa      1.06357        0.298444E-02    -1.72049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85316840     iterations=    11 aa     0.375215         2.29009        0.781951    
guidesymopt> BEST orientation guidesym value     -21.17675382     for aa     -2.440083822        0.5017758581        0.4506492391     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6655454     RMS=    0.7834124777E-02
guidesymcheck> mean and sd:         0.4210357000        0.3684210750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9665922365        1.9665922365       -3.3275545516
guidesymcheck> mean and sd:         0.4205351296        0.3620437486 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.6986654858        3.6652577223       -3.3275545516
      49        1.7414850655        3.2162963474       -3.4714619078
guidesymcheck> suggest replacing atom       49 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49795 E=     -120.5123089640 steps=   94 RMS= 0.73001E-02                               t=     3012.5
guidesymcheck> suggest replacing atom        5 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49796 E=     -119.7953046239 steps=   70 RMS= 0.65963E-02                               t=     3012.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49797 E=    -118.913351679483     steps=  137 RMS= 0.65237E-02 Markov E=    -120.665545436883     t=     3012.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49798 E=    -119.455537134273     steps=   94 RMS= 0.68486E-02 Markov E=    -120.665545436883     t=     3012.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49799 E=    -119.794953212464     steps=   94 RMS= 0.78929E-02 Markov E=    -120.665545436883     t=     3012.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49800 E=    -120.539898263732     steps=   75 RMS= 0.78322E-02 Markov E=    -120.665545436883     t=     3012.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49801 E=    -119.789430200028     steps=   99 RMS= 0.58271E-02 Markov E=    -120.665545436883     t=     3012.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49802 E=    -119.998834086262     steps=   88 RMS= 0.78926E-02 Markov E=    -120.665545436883     t=     3012.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49803 E=    -119.809569969045     steps=  124 RMS= 0.79926E-02 Markov E=    -120.665545436883     t=     3012.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49804 E=    -120.532137434042     steps=   73 RMS= 0.57718E-02 Markov E=    -120.665545436883     t=     3013.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49805 E=    -120.420565322817     steps=   95 RMS= 0.62860E-02 Markov E=    -120.665545436883     t=     3013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49806 E=    -120.665133884295     steps=   54 RMS= 0.71504E-02 Markov E=    -120.665545436883     t=     3013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49807 E=    -120.036135116908     steps=   76 RMS= 0.62351E-02 Markov E=    -120.665133884295     t=     3013.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49808 E=    -120.252841676342     steps=  103 RMS= 0.79592E-02 Markov E=    -120.665133884295     t=     3013.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49809 E=    -120.469091481214     steps=  119 RMS= 0.68966E-02 Markov E=    -120.665133884295     t=     3013.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49810 E=    -120.041457740003     steps=   78 RMS= 0.73611E-02 Markov E=    -120.665133884295     t=     3013.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49811 E=    -120.075966406756     steps=   65 RMS= 0.65808E-02 Markov E=    -120.665133884295     t=     3013.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49812 E=    -120.356247295588     steps=  118 RMS= 0.70530E-02 Markov E=    -120.665133884295     t=     3013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49813 E=    -119.812788907250     steps=  111 RMS= 0.61941E-02 Markov E=    -120.665133884295     t=     3013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49814 E=    -120.107387821681     steps=   71 RMS= 0.54072E-02 Markov E=    -120.665133884295     t=     3013.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49815 E=    -120.722348926316     steps=   52 RMS= 0.76692E-02 Markov E=    -120.665133884295     t=     3013.5
guidesymopt> initial guidesym value for identity orientation=    -20.29959219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87796147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77521826     iterations=    10 aa      2.31230       -0.364111E-01   -0.768553    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09620070     iterations=    24 aa     0.794695        0.267503         1.98198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21301736     iterations=    22 aa     0.665757E-01    0.993959        -1.64677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87796147     iterations=    18 aa     0.764424       -0.578056        0.296381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29841490     iterations=    12 aa     -1.98223       -0.102791E-01   -0.114423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09620070     iterations=    11 aa    -0.567991       -0.832461        -2.74171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50268136     iterations=     8 aa      1.93036         2.27278       -0.139965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15968437     iterations=    12 aa    -0.209421        0.653950        0.478463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93478080     iterations=     8 aa     0.853765        -1.86073       -0.576927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48886648     iterations=    17 aa      2.18340        0.355706       -0.917501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40281266     iterations=    16 aa     -1.45916        -1.21615        0.287567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09620070     iterations=     8 aa     0.794834        0.275679         1.99912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87796147     iterations=    13 aa      1.02650         2.29971        -1.20543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09620070     iterations=    15 aa     -1.36784        -2.81773         1.10369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59161288     iterations=    11 aa    -0.172837        -1.33663        0.114618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48886648     iterations=    11 aa      1.43270       -0.879657         2.82416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09620070     iterations=    17 aa     -2.40366        -1.33640        0.944020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78714106     iterations=    15 aa    -0.841984        -2.07136        0.280129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23437591     iterations=     9 aa      1.86036        -2.30838        0.269319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09620070     iterations=    14 aa     -2.33014        -1.53317        0.980584    
guidesymopt> BEST orientation guidesym value     -21.21301736     for aa     0.6657565105E-01    0.9939590028        -1.646767313     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7223489     RMS=    0.7669209164E-02
guidesymcheck> mean and sd:         0.4319643777        0.3823410228 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8661639056        1.8661639056       -3.5793251897
      35        1.9449731731        1.9449731731       -3.3649775940
guidesymcheck> suggest replacing atom       35 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49816 E=     -119.2836968825 steps=   65 RMS= 0.78830E-02                               t=     3013.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49817 E=     -120.7218975159 steps=   57 RMS= 0.74337E-02                               t=     3013.6
guidesymcheck> mean and sd:         0.4188292293        0.3448050999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6134320459        1.7983514212       -3.5840840105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49818 E=    -119.151146841926     steps=  111 RMS= 0.78311E-02 Markov E=    -120.722348926316     t=     3013.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49819 E=    -119.763496382192     steps=   86 RMS= 0.62916E-02 Markov E=    -120.722348926316     t=     3013.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49820 E=    -120.164658390099     steps=  121 RMS= 0.76411E-02 Markov E=    -120.722348926316     t=     3013.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49821 E=    -119.501572173564     steps=   65 RMS= 0.73434E-02 Markov E=    -120.722348926316     t=     3013.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49822 E=    -119.944409789650     steps=  126 RMS= 0.72567E-02 Markov E=    -120.722348926316     t=     3013.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49823 E=    -120.702159451014     steps=   59 RMS= 0.71641E-02 Markov E=    -120.722348926316     t=     3013.9
guidesymopt> initial guidesym value for identity orientation=    -20.37102066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72723650    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27684229     iterations=    12 aa    -0.906394        0.161102         1.06188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80184933     iterations=    15 aa      1.75832         1.33976       -0.427634E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25758706     iterations=     8 aa     0.749532        0.136784        -2.55677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48322571     iterations=    20 aa      1.45400         1.41411        -1.31919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80184933     iterations=    17 aa    -0.444499         2.43257         1.08523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44727583     iterations=    19 aa    -0.503616        -2.22670         1.11598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54186935     iterations=    10 aa     -1.24609        -1.58559         1.50229    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27684229     iterations=    14 aa    -0.758731        0.446877        0.398112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25758706     iterations=    11 aa     0.424599        0.438783        -1.36561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37026787     iterations=     9 aa     0.427236        0.364081         1.11061    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27684229     iterations=     9 aa    -0.591564        0.645039       -0.156156    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41628182     iterations=    10 aa    -0.407221        -1.36683        0.827005    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27684229     iterations=    14 aa    -0.534164        0.697269       -0.321601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61636055     iterations=     8 aa    -0.763293         1.94140       -0.669426    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27684229     iterations=     8 aa    -0.950511        0.207431E-01     1.34667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77534475     iterations=     9 aa     -2.28322        -1.09472         1.25275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77534475     iterations=     8 aa      1.10824        0.247131         1.81429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21513998     iterations=     8 aa    -0.142797        0.971016        0.173727    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27684229     iterations=     9 aa     0.461361        -2.30965       -0.647059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72723650     iterations=    17 aa      1.12507       -0.873584        -2.78179    
guidesymopt> BEST orientation guidesym value     -21.27684229     for aa    -0.5915636773        0.6450393128       -0.1561556984     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7021595     RMS=    0.7164120098E-02
guidesymcheck> mean and sd:         0.4089170479        0.3303343823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8549373009        1.8549373009       -3.4643479172
guidesymcheck> mean and sd:         0.4090123710        0.3429442623 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.4635414608        2.2831988234       -3.6489392578
      39        1.6632739950        1.8554084188       -3.5213562569
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49824 E=     -120.5397689476 steps=  184 RMS= 0.57546E-02                               t=     3014.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49825 E=     -119.8260151757 steps=  130 RMS= 0.60177E-02                               t=     3014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49826 E=    -118.678222136445     steps=  122 RMS= 0.76256E-02 Markov E=    -120.702159451014     t=     3014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49827 E=    -119.622237986136     steps=   82 RMS= 0.79187E-02 Markov E=    -120.702159451014     t=     3014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49828 E=    -119.746685111188     steps=   82 RMS= 0.64611E-02 Markov E=    -120.702159451014     t=     3014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49829 E=    -119.277317920986     steps=  133 RMS= 0.78057E-02 Markov E=    -120.702159451014     t=     3014.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49830 E=    -118.888812575584     steps=   85 RMS= 0.68872E-02 Markov E=    -120.702159451014     t=     3014.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49831 E=    -120.702520872918     steps=   87 RMS= 0.63249E-02 Markov E=    -120.702159451014     t=     3014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49832 E=    -119.176062479181     steps=  120 RMS= 0.53793E-02 Markov E=    -120.702520872918     t=     3014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49833 E=    -120.701687555006     steps=   91 RMS= 0.78041E-02 Markov E=    -120.702520872918     t=     3014.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49834 E=    -120.702198377143     steps=   65 RMS= 0.70616E-02 Markov E=    -120.701687555006     t=     3014.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49835 E=    -119.982509509880     steps=   60 RMS= 0.70180E-02 Markov E=    -120.702198377143     t=     3014.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49836 E=    -120.816021258640     steps=  120 RMS= 0.79986E-02 Markov E=    -120.702198377143     t=     3014.7
guidesymopt> initial guidesym value for identity orientation=    -20.33074843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69471018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40618132     iterations=    10 aa      1.23143       -0.143870       -0.740191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61029229     iterations=    11 aa     0.863750       -0.961989         2.02311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55937737     iterations=    13 aa      1.42080       -0.838407E-01    -1.59028    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09650170     iterations=    19 aa     0.390304         1.07634        -2.15090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55937737     iterations=    13 aa      1.45731       -0.888534        -2.34604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70439114     iterations=     9 aa     0.427513         2.37257        -1.07759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28581728     iterations=     8 aa     -2.37725       -0.280150E-01    0.105642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57392932     iterations=     8 aa      2.34844       -0.313339E-01     1.24567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21973623     iterations=    14 aa      1.65449         1.49205        0.961822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57355616     iterations=     9 aa      1.06391         1.54135         1.63815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21973623     iterations=     8 aa     -1.07239       -0.398411E-01    0.213646    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61029229     iterations=     7 aa    -0.960913E-01    -1.06390        0.574283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37244594     iterations=    12 aa    -0.739343       -0.841493       -0.543761E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70439114     iterations=    12 aa    -0.738289E-01     2.31794       -0.878266    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09650170     iterations=    10 aa     -1.51370        -2.24486        -1.31551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57584035     iterations=     8 aa      1.42863       -0.656804         1.64177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69471018     iterations=    13 aa     0.256934        -1.16614       -0.912737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57584035     iterations=    17 aa    -0.494401        -1.31698       -0.835187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40782874     iterations=     8 aa     -2.55846         1.56856        0.836756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51343291     iterations=    10 aa     0.957909E-01   -0.561096E-01     1.32816    
guidesymopt> BEST orientation guidesym value     -21.09650170     for aa     0.3903041486         1.076337903        -2.150902949     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8160213     RMS=    0.7998577638E-02
guidesymcheck> mean and sd:         0.4460199357        0.3864795028 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.1193703585        2.1193703585       -3.6660547897
guidesymcheck> mean and sd:         0.4229978763        0.3753898441 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.7479424973        1.8262281758       -3.3124415040
      26        1.7606485920        2.4270591211       -3.1827219534
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49837 E=     -120.0992418499 steps=   64 RMS= 0.73231E-02                               t=     3014.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49838 E=     -120.5889119105 steps=   83 RMS= 0.73706E-02                               t=     3014.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49839 E=    -119.965022206842     steps=  110 RMS= 0.74772E-02 Markov E=    -120.816021258640     t=     3014.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49840 E=    -120.740206860848     steps=   61 RMS= 0.76162E-02 Markov E=    -120.816021258640     t=     3014.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49841 E=    -120.371829520729     steps=  119 RMS= 0.57606E-02 Markov E=    -120.816021258640     t=     3015.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49842 E=    -120.223351961551     steps=   91 RMS= 0.71476E-02 Markov E=    -120.816021258640     t=     3015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49843 E=    -119.410301799773     steps=  114 RMS= 0.72483E-02 Markov E=    -120.816021258640     t=     3015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49844 E=    -120.400895967553     steps=   67 RMS= 0.71455E-02 Markov E=    -120.816021258640     t=     3015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49845 E=    -119.579385024405     steps=   80 RMS= 0.75959E-02 Markov E=    -120.816021258640     t=     3015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49846 E=    -119.860799701110     steps=  136 RMS= 0.58344E-02 Markov E=    -120.816021258640     t=     3015.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49847 E=    -120.277130129474     steps=  114 RMS= 0.70947E-02 Markov E=    -120.816021258640     t=     3015.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49848 E=    -120.468273257895     steps=   85 RMS= 0.60922E-02 Markov E=    -120.816021258640     t=     3015.4
guidesymopt> initial guidesym value for identity orientation=    -20.31358988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45175290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42400728     iterations=     9 aa    -0.841667         1.61162        0.561420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31293850     iterations=    14 aa    -0.495021        -1.85756         1.49634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55230970     iterations=    14 aa     0.240132         2.36652        0.756000    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65580090     iterations=     9 aa    -0.335119        -2.19938        0.541870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46927541     iterations=    16 aa      2.67054         1.44729       -0.198093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16125221     iterations=    15 aa    -0.834132        -2.29489       -0.564850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27246963     iterations=     6 aa      2.25933        0.967256         1.66726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31293850     iterations=    18 aa     0.618885        -1.99680        -2.30315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55230970     iterations=    13 aa      2.36629       -0.908193        -1.06983    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65580090     iterations=     9 aa     0.447568        -2.28666        0.901595    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25294806     iterations=    11 aa      2.38435        0.641325         1.00655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52356993     iterations=     8 aa     0.975951        -1.21095        -2.73311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52356993     iterations=    11 aa     -2.20258       -0.754025E-01   -0.754855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46927541     iterations=     9 aa    -0.179685       -0.758238E-01    -2.04301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18182599     iterations=     8 aa     -2.14726         2.11396       -0.357143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49479685     iterations=    14 aa     -1.19647         1.20240        -1.37173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42957425     iterations=    10 aa     0.750435        -1.03018         1.88248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42957425     iterations=    14 aa      1.05666         1.78792       -0.126079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46927541     iterations=    10 aa     -2.83402        -1.55610        0.209977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77611008     iterations=     8 aa     -1.12411        -1.25010         2.57640    
guidesymopt> BEST orientation guidesym value     -21.25294806     for aa      2.384348213        0.6413251167         1.006546652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4682733     RMS=    0.6092226100E-02
guidesymcheck> mean and sd:         0.4172886982        0.3691725469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8421842897        1.8421842897       -3.3892675448
guidesymcheck> mean and sd:         0.4364455728        0.4054610717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.2672005208        2.3378774870       -3.7200011932
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49849 E=    -120.451321371437     steps=   75 RMS= 0.73163E-02 Markov E=    -120.468273257895     t=     3015.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49850 E=    -117.999012273622     steps=   96 RMS= 0.71797E-02 Markov E=    -120.468273257895     t=     3015.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49851 E=    -120.169940538265     steps=  160 RMS= 0.64261E-02 Markov E=    -120.468273257895     t=     3015.6
guidesymopt> initial guidesym value for identity orientation=    -20.80573334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88556152    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06234549     iterations=    10 aa     0.633379       -0.734533       -0.356331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50247951     iterations=    13 aa     0.122559        -2.71245       -0.219142    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.50709843     iterations=     8 aa    -0.404507        0.821216       -0.815169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10605911     iterations=     9 aa    -0.267132       -0.925607         1.19486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74234444     iterations=    10 aa      1.83414        0.658218        -1.77338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05473782     iterations=     6 aa      1.98292        0.782789         1.98650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53316723     iterations=     9 aa      2.22413       -0.622144E-01   -0.239396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16731880     iterations=    13 aa     0.991887        0.373251        -1.02245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16731880     iterations=    10 aa     -2.19488         1.65152        -1.51637    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.50709843     iterations=    17 aa    -0.873010        0.256029        0.727760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67272608     iterations=    13 aa    -0.728427E-01    -3.00434       -0.799258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10605911     iterations=     9 aa      2.34674       -0.606711       -0.918345    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50709843     iterations=    11 aa    -0.889492        0.216250        0.814672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06234549     iterations=    23 aa     -1.34937         1.72554       -0.274021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16731880     iterations=    15 aa      1.23430       -0.593705        -2.43116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83796581     iterations=    10 aa     0.317183         1.38419       -0.569765    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50709843     iterations=    13 aa    -0.790819        -1.17885         2.97318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06234549     iterations=    18 aa      2.16271         1.97306        -1.51108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68689424     iterations=     7 aa     -1.48957       -0.738460        0.606699    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06234549     iterations=    16 aa     0.256675         2.40362        -1.07221    
guidesymopt> BEST orientation guidesym value     -21.50709843     for aa    -0.4045073722        0.8212159596       -0.8151691777     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1699405     RMS=    0.6426100281E-02
guidesymcheck> mean and sd:         0.4187887918        0.4018305155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.0488889200        2.0488889200       -3.1211295066
guidesymcheck> mean and sd:         0.3877202161        0.3519613244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9739593576        2.3998869999       -3.3856625965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49852 E=    -119.871527016875     steps=   92 RMS= 0.60582E-02 Markov E=    -120.169940538265     t=     3015.7
guidesymopt> initial guidesym value for identity orientation=    -20.45009616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48080839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00000849     iterations=    12 aa      1.01577        0.299092        -1.09175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66255749     iterations=     7 aa     0.242460         1.03533        -1.18809    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61039369     iterations=     8 aa     0.727142       -0.388600         2.81959    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63470757     iterations=    10 aa     0.396359        -2.51438        0.562890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79691526     iterations=    12 aa     0.745487         1.48270         2.77322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79144289     iterations=    13 aa     0.829899         1.29130        -2.44981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44283847     iterations=     6 aa    -0.753689       -0.939853       -0.276811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77204167     iterations=    10 aa     0.825951       -0.490160        0.763358    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00000849     iterations=    12 aa    -0.823325E-01    -2.23623        0.739257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66255749     iterations=    15 aa     0.171390         1.03558        -1.06884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52800549     iterations=     8 aa      2.14303        -2.03779        0.277071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96811017     iterations=    13 aa     -2.10835        0.608688         1.97513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79144289     iterations=    13 aa    -0.939550        0.597745        0.272364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85635010     iterations=     9 aa     -1.53306        -2.43715         1.50955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79144289     iterations=    10 aa     -1.20187       -0.855605         2.31593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96811017     iterations=     8 aa     0.181591        -1.47884        0.425106    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00000849     iterations=    12 aa     0.982130        0.361254       -0.972201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44283847     iterations=     7 aa     -1.52990        0.510230        -2.31157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57820163     iterations=    11 aa    -0.723847       -0.506335        -1.06468    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00000849     iterations=    13 aa     -1.99158       -0.907471       -0.529244    
guidesymopt> BEST orientation guidesym value     -21.00000849     for aa     0.9821295751        0.3612540382       -0.9722014621     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8715270     RMS=    0.6058171895E-02
guidesymcheck> mean and sd:         0.4867165748        0.3311344751 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7234474148        1.7234474148       -3.2109897077
guidesymcheck> mean and sd:         0.4558525376        0.2757438125 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49853 E=    -120.080821563595     steps=  123 RMS= 0.72742E-02 Markov E=    -119.871527016875     t=     3015.8
guidesymopt> initial guidesym value for identity orientation=    -20.57356711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62579934    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80143342     iterations=     8 aa    -0.178988        -1.29092         1.11596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90342990     iterations=     7 aa     -1.93833       -0.636252        0.784049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69473129     iterations=    25 aa      1.40652        0.534852        0.705557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68308501     iterations=    10 aa     -1.51423         1.25466        -1.31254    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90342990     iterations=    11 aa     -1.76127        0.860638       -0.218765    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90078599     iterations=    15 aa      1.45972        -2.59435        -1.33684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71471747     iterations=    10 aa     -1.44659         1.38662        -2.29616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80143342     iterations=    15 aa    -0.859276         2.14233        -3.01971    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03841783     iterations=    11 aa      1.61348        -1.32715       -0.396898E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72749005     iterations=     8 aa      2.49235        0.709416         1.54910    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15270595     iterations=    14 aa      2.18546        0.679942        0.865049    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15270595     iterations=     5 aa      1.40009         2.31356         1.45914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80143342     iterations=     7 aa      2.11184       -0.417605        -1.25794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90342990     iterations=     6 aa     -1.46814         1.36276       -0.600039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02811021     iterations=     9 aa      2.13159        0.432416       -0.537968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90342990     iterations=     8 aa      1.08229        0.821889         1.62317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35814995     iterations=    11 aa      2.29979         1.05297        0.314086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62579934     iterations=    13 aa     -2.54380         1.73814       -0.639871E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65677945     iterations=     5 aa      1.31464         1.31532       -0.926375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90342990     iterations=    13 aa     0.896875       -0.836699       -0.810229    
guidesymopt> BEST orientation guidesym value     -21.15270595     for aa      1.400092124         2.313563452         1.459139788     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0808216     RMS=    0.7274224814E-02
guidesymcheck> mean and sd:         0.4303947287        0.3486798762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0193373321        2.0193373321       -3.5171015012
guidesymcheck> mean and sd:         0.4581853927        0.3781303698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9717644128        3.9911017449       -3.5171015012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49854 E=    -119.712066773754     steps=   81 RMS= 0.69916E-02 Markov E=    -120.080821563595     t=     3015.9
guidesymopt> initial guidesym value for identity orientation=    -20.44829804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58526021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34669872     iterations=     8 aa     -1.16543        0.488340       -0.674850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41915997     iterations=    11 aa     -1.54622       -0.836461        0.472574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34669872     iterations=    13 aa      1.85523       -0.499223       -0.344585    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67302306     iterations=    12 aa     -1.36564        -2.28784        0.337917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49317103     iterations=    12 aa      1.16879        0.640543       -0.198175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45924252     iterations=     7 aa     -1.09016        -1.59307        -1.31967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37629142     iterations=     8 aa    -0.173944       -0.416143        0.615745E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01251613     iterations=    10 aa    -0.803394        0.897380       -0.321467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68426011     iterations=     8 aa     0.547301        0.104304        -1.68479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47413391     iterations=    13 aa    -0.533548        -2.81851       -0.666138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47413391     iterations=     7 aa    -0.531667       -0.276424E-01     1.27230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58526021     iterations=     7 aa     0.629595         3.02745       -0.206067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84139532     iterations=     8 aa      2.09603        -1.77743        -1.18835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88329051     iterations=    12 aa     0.544475         1.41307       -0.639194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73735313     iterations=    13 aa     0.840377        -1.17906        -1.36441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71078107     iterations=    12 aa     -1.45406        0.746409        -1.58832    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01251613     iterations=    10 aa     -1.27618        0.155380E-01     1.12364    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47413391     iterations=    15 aa     0.333009        0.638575        -2.82300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88329051     iterations=    17 aa      1.40333        0.969100        -1.56441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53764957     iterations=    16 aa      1.74918        0.968218       -0.780348    
guidesymopt> BEST orientation guidesym value     -21.01251613     for aa     -1.276175242        0.1553795314E-01     1.123643432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7120668     RMS=    0.6991555092E-02
guidesymcheck> mean and sd:         0.4613881034        0.3485254792 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4491149090        0.3402778003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6724481925        2.8703322166       -3.2545783558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49855 E=    -119.982834978801     steps=  102 RMS= 0.66641E-02 Markov E=    -119.712066773754     t=     3016.0
guidesymopt> initial guidesym value for identity orientation=    -20.37347949    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78356665    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78356665     iterations=    12 aa     0.467365         1.34421        -2.04530    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96350759     iterations=    10 aa      2.07105        -1.81286        -1.26162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78356665     iterations=    11 aa    -0.532094         1.04024       -0.663015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60587206     iterations=    17 aa      1.82898        -2.30515        0.123766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37127853     iterations=     7 aa     -2.13909       -0.268132        0.111828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46338026     iterations=     9 aa      2.10306        -2.10467       -0.148968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48788662     iterations=    12 aa      2.80884        -1.63604        0.109492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40846850     iterations=     8 aa     0.630877E-01     2.09216        -1.31466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67651634     iterations=    16 aa     0.385201        -1.95297       -0.326337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74823748     iterations=     6 aa    -0.306950E-01   -0.985122        -1.09314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74531207     iterations=    11 aa     -1.11244         1.61664         1.11876    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69405078     iterations=     7 aa     0.914596        0.829533        -2.11959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67651634     iterations=    10 aa      1.95988        0.392945        -2.93953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58973881     iterations=     6 aa      1.05352        0.308455         2.77525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40846850     iterations=    24 aa    -0.932954        -1.56305        -2.41891    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96350759     iterations=    11 aa      2.37016        0.121113       -0.677362    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96350759     iterations=    24 aa    -0.619828       -0.606353        0.109612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62172193     iterations=     7 aa     -1.60922       -0.944895        0.958722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40846850     iterations=     9 aa     0.963914       -0.857927       -0.201878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46338026     iterations=    11 aa      2.59406         1.50061        0.197512    
guidesymopt> BEST orientation guidesym value     -20.96350759     for aa      2.071048928        -1.812863754        -1.261622053     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9828350     RMS=    0.6664083900E-02
guidesymcheck> mean and sd:         0.4608186404        0.3226900307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.8600378893        1.8600378893       -3.5073043967
guidesymcheck> mean and sd:         0.4800687815        0.3599082069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8094491099        3.6694869992       -3.5073043967
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49856 E=    -119.544991315138     steps=   99 RMS= 0.69063E-02 Markov E=    -119.982834978801     t=     3016.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49857 E=    -119.317901515899     steps=  125 RMS= 0.75759E-02 Markov E=    -119.982834978801     t=     3016.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49858 E=    -119.427114291539     steps=  145 RMS= 0.71146E-02 Markov E=    -119.982834978801     t=     3016.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49859 E=    -119.978512622759     steps=  124 RMS= 0.73825E-02 Markov E=    -119.982834978801     t=     3016.3
guidesymopt> initial guidesym value for identity orientation=    -20.53082415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60979844    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89067952     iterations=    12 aa     -1.28254       -0.888701         2.17801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78122031     iterations=    12 aa      1.59983         2.43428         1.41557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84442779     iterations=    10 aa     0.262287       -0.847104       -0.370132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78122031     iterations=    13 aa    -0.510580        0.767496       -0.542097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82020205     iterations=    17 aa     -2.33091       -0.366095       -0.788504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79866496     iterations=     9 aa    -0.798201         2.12876         1.56887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73186250     iterations=     9 aa    -0.301997        -1.30322        0.517893E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65137404     iterations=     9 aa      1.44506        0.560514        0.174801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82020205     iterations=    15 aa     0.881196        0.356435       -0.970309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80854863     iterations=     8 aa    -0.663451        -1.32364        -2.60430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79866496     iterations=     8 aa      1.98738        0.329599E-01   -0.896937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56123610     iterations=    11 aa      2.80110         1.20728       -0.449939E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44903235     iterations=     6 aa    -0.747960         1.28973         1.50744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65810442     iterations=     7 aa      1.06622         1.21043         1.58914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82020205     iterations=    18 aa     0.458085E-01    0.965690         1.14128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42567556     iterations=     8 aa     -1.80913         1.73294       -0.236790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84442779     iterations=    13 aa     0.617444       -0.642765        0.498512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78122031     iterations=     9 aa      2.31095       -0.175551        0.655007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86663281     iterations=    18 aa      1.79688        -1.08737        0.750752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86558654     iterations=    15 aa      2.20692       -0.132864         1.99417    
guidesymopt> BEST orientation guidesym value     -20.89067952     for aa     -1.282535903       -0.8887008940         2.178007526     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9785126     RMS=    0.7382453287E-02
guidesymcheck> mean and sd:         0.4798644917        0.3556586590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7270864322        1.7270864322       -3.4054748946
guidesymcheck> mean and sd:         0.4748978807        0.3366935963 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49860 E=    -119.889004202420     steps=   75 RMS= 0.76026E-02 Markov E=    -119.978512622759     t=     3016.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49861 E=    -120.457342671784     steps=   75 RMS= 0.76278E-02 Markov E=    -119.978512622759     t=     3016.4
guidesymopt> initial guidesym value for identity orientation=    -20.42276005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93248372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90975819     iterations=    13 aa    -0.683687         1.50555        0.682940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43955231     iterations=    10 aa     0.494668        0.179952       -0.984849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86254737     iterations=     9 aa     0.194228        -2.30113        0.784587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48647308     iterations=     9 aa      2.75952        -1.78940        0.752948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56125774     iterations=    19 aa      1.87704        -1.70062        0.727289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44386134     iterations=    12 aa     -1.23582        0.364768       -0.708462E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07268389     iterations=    15 aa    -0.719693       -0.892633        -2.17623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90975819     iterations=     8 aa      1.66862       -0.785224         1.74955    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07268389     iterations=    17 aa    -0.250550       -0.966767        -1.41355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67946467     iterations=    15 aa    -0.758827E-01   -0.978017E-01   -0.608307E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07268389     iterations=     6 aa     -2.52856       -0.225653         1.13261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90975819     iterations=    12 aa     -2.26490        0.260960        -2.35992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73588913     iterations=     9 aa      1.78393        -1.85976        -1.04495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67946467     iterations=    15 aa     -2.57534         1.79328        0.194409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93248372     iterations=    17 aa    -0.774772        0.414721        0.356046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73588913     iterations=     8 aa    -0.795326        0.562614        -1.73068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90975819     iterations=     9 aa      1.83095       -0.597034         1.91488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20985196     iterations=     9 aa      1.94108         1.55751        0.909710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86254737     iterations=    18 aa     -2.43988        0.733213        -1.23520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90975819     iterations=    15 aa     -1.72913        0.838541         1.67666    
guidesymopt> BEST orientation guidesym value     -21.07268389     for aa     -2.528564125       -0.2256534230         1.132612326     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4573427     RMS=    0.7627763072E-02
guidesymcheck> mean and sd:         0.4405471999        0.3430654060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6413482855        1.6413482855       -3.6421499699
guidesymcheck> mean and sd:         0.4670718169        0.4090533213 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.8352937191        2.7430413773       -3.1651419375
       5        1.8760056265        3.5173539121       -3.6421499699
guidesymcheck> suggest replacing atom        5 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49862 E=     -119.6975906778 steps=   61 RMS= 0.56730E-02                               t=     3016.5
guidesymcheck> suggest replacing atom       16 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49863 E=     -119.2649034000 steps=  147 RMS= 0.70795E-02                               t=     3016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49864 E=    -119.045564329453     steps=   87 RMS= 0.55035E-02 Markov E=    -120.457342671784     t=     3016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49865 E=    -120.462965188435     steps=   75 RMS= 0.58520E-02 Markov E=    -120.457342671784     t=     3016.7
guidesymopt> initial guidesym value for identity orientation=    -20.38107243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14729362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95199315     iterations=     9 aa     -1.34747       -0.869220         2.15362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64218468     iterations=     8 aa     -1.59835       -0.687631E-01   -0.339807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00999349     iterations=    11 aa     -2.33523        0.423854        -2.42047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63341925     iterations=     8 aa      1.63210        -1.47344        -1.16204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93135201     iterations=     7 aa     -1.25501        0.255595         1.70730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79783386     iterations=    13 aa     0.746557        0.534345        0.594404E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63341925     iterations=    11 aa    -0.726076         1.30186        -2.17946    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17783636     iterations=     9 aa      1.84028         1.24749       -0.956079E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01395382     iterations=    11 aa    -0.662635        0.551827       -0.245362E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69234467     iterations=     7 aa      2.82665         1.09482       -0.106641    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17783636     iterations=    15 aa     0.897028         2.08952        0.522920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60705016     iterations=     8 aa     -1.99004        0.864466        -1.40763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01395382     iterations=     8 aa      2.40509        0.471658        0.865344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40021528     iterations=     5 aa     -1.83107         2.31172       -0.766861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00999349     iterations=     9 aa      1.34455        -1.07476         1.39921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00999349     iterations=    14 aa     -1.56969        0.980103         1.52228    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14729362     iterations=    10 aa      1.21882        0.407816         2.50072    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00999349     iterations=     9 aa    -0.361780         1.57624        0.359325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76287379     iterations=    12 aa     0.227214         1.06475         1.10914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63341925     iterations=     9 aa    -0.628517         1.41749        -2.32179    
guidesymopt> BEST orientation guidesym value     -21.17783636     for aa     0.8970275016         2.089522133        0.5229201983     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4629652     RMS=    0.5852035316E-02
guidesymcheck> mean and sd:         0.4674548208        0.4296208192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.2770989368        2.2770989368       -3.6377845125
guidesymcheck> mean and sd:         0.4495512455        0.3882198804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6545921074        2.3419513434       -3.6036735277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49866 E=    -120.021090233796     steps=   92 RMS= 0.74382E-02 Markov E=    -120.462965188435     t=     3016.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49867 E=    -120.169594229646     steps=   85 RMS= 0.47702E-02 Markov E=    -120.462965188435     t=     3016.8
guidesymopt> initial guidesym value for identity orientation=    -20.29102513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43991855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90714800     iterations=     9 aa     -1.09787        -2.25670        -1.38255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36910423     iterations=    12 aa     -1.10509       -0.371721        -1.67314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82771375     iterations=    13 aa    -0.169768         1.33549        -1.18527    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92492072     iterations=    30 aa      2.47360        0.442353         1.17529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90714800     iterations=    13 aa     -1.17301       -0.265644         1.71377    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93134043     iterations=    20 aa    -0.496370        0.956687        0.111262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36910423     iterations=     9 aa    -0.762112         2.09315        0.769195    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00754247     iterations=    38 aa     0.744270        0.627179        0.310577E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74023102     iterations=    11 aa     -1.35677       -0.472602        0.562302    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10794964     iterations=    11 aa     -2.26783        0.251223        -2.24488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04965982     iterations=    13 aa     -2.37652       -0.368329E-01    0.987598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82771375     iterations=     9 aa     -1.61876        -1.90442        -1.80750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42717403     iterations=    16 aa    -0.995199E-01    0.106905        -1.47339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44276512     iterations=    13 aa      3.01045       -0.403965       -0.354759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03290533     iterations=    14 aa     -1.13896        -1.85384        0.186478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62870860     iterations=     9 aa    -0.639222         1.74696        -1.49954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92656330     iterations=     8 aa     0.722151E-01    0.950056        -1.25003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04965982     iterations=     9 aa     -2.37988       -0.570130E-01    0.995484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00754247     iterations=    25 aa      1.33913        -2.29387         1.38843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44598335     iterations=     9 aa     0.665744        0.502577        -1.52730    
guidesymopt> BEST orientation guidesym value     -21.10794964     for aa     -2.267831003        0.2512232706        -2.244881288     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1695942     RMS=    0.4770248918E-02
guidesymcheck> mean and sd:         0.4899072968        0.4680722636 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.7151060683        2.7151060683       -3.3308536437
guidesymcheck> mean and sd:         0.4540770068        0.3736139260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6889727386        3.0109276315       -3.7133043033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49868 E=    -120.206328631443     steps=   59 RMS= 0.74307E-02 Markov E=    -120.169594229646     t=     3016.9
guidesymopt> initial guidesym value for identity orientation=    -20.24210756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12820473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55051802     iterations=     9 aa      1.48926       -0.279012        0.294766E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63149675     iterations=     7 aa     0.273737       -0.192888         2.97468    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04545574     iterations=    16 aa    -0.681844         1.00525        -2.74296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79984190     iterations=    10 aa    -0.445553        0.765349       -0.200222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25748224     iterations=     7 aa    -0.153724         1.02155        0.410973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36816132     iterations=     9 aa     0.701278       -0.968542E-02   -0.338083    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42118907     iterations=    10 aa      1.29282        0.462964       -0.701236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55372164     iterations=    15 aa     0.985032E-01    0.214592        -1.28650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66589617     iterations=     7 aa      1.51377       -0.320718       -0.868405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35107248     iterations=    10 aa     0.931151E-01    -2.39879        0.206331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84164413     iterations=    16 aa     0.913442        -1.90776       -0.480307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84164413     iterations=    14 aa     0.391147        -2.14626       -0.789138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90131435     iterations=    12 aa     0.997290        0.620550E-01    -1.14180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84164413     iterations=    19 aa    -0.603598        0.886641       -0.443601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84164413     iterations=     9 aa     -1.59370        -2.10592        -1.54725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63149675     iterations=     8 aa     0.685349         2.84521        0.980117E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98179829     iterations=    15 aa     0.807242E-01    -1.01408        -1.07282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96609684     iterations=    12 aa    -0.818249         1.03598         2.40981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43435800     iterations=    14 aa      1.18121        0.706752        0.976498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55051802     iterations=     9 aa     0.348472         2.22418        -2.12837    
guidesymopt> BEST orientation guidesym value     -21.12820473     for aa     0.7328969024         2.114585338        0.5701751672     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2063286     RMS=    0.7430731630E-02
guidesymcheck> mean and sd:         0.4192992269        0.3275431817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4139663206        1.4139663206       -3.5253535931
guidesymcheck> mean and sd:         0.4148329255        0.3209238458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.3833464002        1.6719282346       -3.4928205302
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49869 E=    -120.112927092292     steps=  114 RMS= 0.78351E-02 Markov E=    -120.206328631443     t=     3017.0
guidesymopt> initial guidesym value for identity orientation=    -20.29403221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59911503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.34696257     iterations=     7 aa      2.26972        -1.01498        -1.18226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55648412     iterations=     8 aa    -0.642518       -0.378500         2.12398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80681872     iterations=    17 aa     -1.90409        -1.58154        -1.46451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54559130     iterations=    18 aa     -1.16917        -3.10299       -0.295351E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97406487     iterations=    12 aa    -0.756096        -1.43956       -0.688980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79288452     iterations=    11 aa     0.637199        -2.01396        -1.76042    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34696257     iterations=    16 aa     0.713186        -1.13306         2.52750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88952362     iterations=     7 aa    -0.886667        0.846327E-01    0.964672    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40514068     iterations=     8 aa      1.78749       -0.390012        -1.87562    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.34696257     iterations=    14 aa      1.73817         1.31408       -0.835395E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60811118     iterations=    12 aa     0.543063         1.87498       -0.298553    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34696257     iterations=    14 aa     -1.00460        0.956386        -2.64138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80681872     iterations=    15 aa     0.840410        -1.86292       -0.160337E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81230579     iterations=    14 aa     0.302701       -0.773176       -0.673402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40064658     iterations=     9 aa    -0.757797E-01    0.613583         1.92413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49658565     iterations=    10 aa      1.71633         1.53760        -2.07447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79288452     iterations=     7 aa     0.240416        -2.26023        -1.97328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88952362     iterations=     6 aa    -0.898607       -0.609621         2.23050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97406487     iterations=     9 aa     0.252780        -1.57145        0.312081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49814146     iterations=    18 aa    -0.525601E-01    0.786700        0.183188    
guidesymopt> BEST orientation guidesym value     -21.34696257     for aa     -1.004603016        0.9563856828        -2.641383925     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1129271     RMS=    0.7835102461E-02
guidesymcheck> mean and sd:         0.3954382837        0.3367566505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4133813000        1.4133813000       -3.6970791461
guidesymcheck> mean and sd:         0.3920587132        0.3387055236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4780338670        1.7823031302       -3.5624468939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49870 E=    -119.116875693841     steps=  113 RMS= 0.61299E-02 Markov E=    -120.112927092292     t=     3017.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49871 E=    -118.900290258358     steps=  122 RMS= 0.64964E-02 Markov E=    -120.112927092292     t=     3017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49872 E=    -119.653957837999     steps=  316 RMS= 0.70103E-02 Markov E=    -120.112927092292     t=     3017.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49873 E=    -119.587814639440     steps=  124 RMS= 0.68485E-02 Markov E=    -120.112927092292     t=     3017.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49874 E=    -120.113696103660     steps=   60 RMS= 0.72566E-02 Markov E=    -120.112927092292     t=     3017.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49875 E=    -120.113945620070     steps=   87 RMS= 0.78989E-02 Markov E=    -120.113696103660     t=     3017.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49876 E=    -120.162297118545     steps=   79 RMS= 0.64441E-02 Markov E=    -120.113945620070     t=     3017.5
guidesymopt> initial guidesym value for identity orientation=    -20.10205172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75144965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40089816     iterations=    15 aa    -0.863468        -1.48880         1.13619    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75144965     iterations=    18 aa     0.987641        0.296240         2.14841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70751681     iterations=    14 aa     0.233737       -0.950216       -0.562557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70751681     iterations=     9 aa    -0.549065        -1.00962        -1.89915    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03742891     iterations=     7 aa      2.20928        0.343027       -0.597289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75439122     iterations=    10 aa      2.20946       -0.168765         2.22827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70751681     iterations=    15 aa     -2.11652        0.831408        0.719954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55118066     iterations=     8 aa     0.956546       -0.487705        0.185488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89800234     iterations=    26 aa     -2.29156        0.858891        -1.02402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83891417     iterations=    16 aa     0.943339        0.376942       -0.851516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80218747     iterations=    12 aa     0.493571        0.967202        -2.00939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55118066     iterations=    10 aa     -1.67946        -1.97492         1.52680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49668323     iterations=    13 aa     -1.39241       -0.845936E-01     2.10440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40192532     iterations=    10 aa     0.131080       -0.262088        -1.95940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83891417     iterations=    15 aa     -1.92731        -1.03505       -0.403424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89800234     iterations=    10 aa    -0.370537         1.13415         2.27136    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61392337     iterations=     8 aa    -0.252441        -2.11611         2.20608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55118066     iterations=    15 aa      1.15475        0.316669         1.50372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75144965     iterations=    22 aa     0.278440       -0.798599       -0.700678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30945858     iterations=     8 aa     0.327915        -3.19442       -0.254900    
guidesymopt> BEST orientation guidesym value     -21.03742891     for aa      2.209279260        0.3430272985       -0.5972889362     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1622971     RMS=    0.6444078537E-02
guidesymcheck> mean and sd:         0.4199191325        0.3346799514 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4151543170        0.3322315332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7193513226        2.2322469292       -3.7966705412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49877 E=    -120.119051189990     steps=  137 RMS= 0.63529E-02 Markov E=    -120.162297118545     t=     3017.6
guidesymopt> initial guidesym value for identity orientation=    -20.19596377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88308840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40621226     iterations=    15 aa      1.06427        0.144296        -2.31211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81686580     iterations=    22 aa     0.418043        0.963639        0.660907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82685083     iterations=    14 aa     0.963694       -0.356466         1.30001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36062313     iterations=    19 aa    -0.609984        -1.17067         1.57502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55160416     iterations=    13 aa     -1.29462         2.72659       -0.326554    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29651731     iterations=     9 aa      2.39189         1.38480       -0.442193    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12413739     iterations=    13 aa      2.29553       -0.750421        -1.04170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88308840     iterations=     9 aa     -2.39101       -0.808109         1.18171    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44629646     iterations=     9 aa     -1.86174        -2.34552       -0.216933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38138294     iterations=    14 aa     0.823969       -0.857927E-01   -0.914102E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71918858     iterations=    14 aa     -2.98602       -0.979928        -1.91300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53241203     iterations=    16 aa     -1.08234        0.767785         1.16960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43244818     iterations=     9 aa    -0.166485        0.410253E-02   -0.304314    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12413739     iterations=    14 aa    -0.845171       -0.452882       -0.331212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89754550     iterations=     9 aa      1.65933        0.779497        -1.56731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43244818     iterations=     7 aa      2.74963         1.15132        0.657842E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53241203     iterations=    19 aa     0.114962         1.25797       -0.634218    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12413739     iterations=     9 aa     -1.06031        0.348309        -1.80390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65498039     iterations=    13 aa     0.489172         2.07564         2.08562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40621226     iterations=    14 aa     0.335319        0.765867       -0.419882    
guidesymopt> BEST orientation guidesym value     -21.12413739     for aa    -0.8451708452       -0.4528823702       -0.3312116005     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1190512     RMS=    0.6352876437E-02
guidesymcheck> mean and sd:         0.4355010966        0.3456991494 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4474122074        0.3730396947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49878 E=    -119.838654984810     steps=   93 RMS= 0.73663E-02 Markov E=    -120.119051189990     t=     3017.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49879 E=    -119.372364763430     steps=   68 RMS= 0.79592E-02 Markov E=    -120.119051189990     t=     3017.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49880 E=    -118.374145356361     steps=  137 RMS= 0.62312E-02 Markov E=    -120.119051189990     t=     3017.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49881 E=    -119.614095903529     steps=   75 RMS= 0.74066E-02 Markov E=    -120.119051189990     t=     3017.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49882 E=    -118.877342549240     steps=  102 RMS= 0.78203E-02 Markov E=    -120.119051189990     t=     3018.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49883 E=    -119.730363178400     steps=  139 RMS= 0.75855E-02 Markov E=    -120.119051189990     t=     3018.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49884 E=    -120.132879351704     steps=   73 RMS= 0.61622E-02 Markov E=    -120.119051189990     t=     3018.1
guidesymopt> initial guidesym value for identity orientation=    -20.11321473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75932945    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76857523     iterations=    12 aa    -0.818933         1.42891        0.964530    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95451421     iterations=     7 aa     -2.37615       -0.595427         1.18215    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88261083     iterations=    19 aa     0.806952        -3.08750        -1.47281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75932945     iterations=     9 aa      1.12110        0.104740        -1.24854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32385511     iterations=    14 aa     -2.01562         1.16759       -0.501748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44048125     iterations=     8 aa     -1.76990        -1.56440        -1.41580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63619056     iterations=    10 aa    -0.436126        0.876472       -0.478328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81409894     iterations=     9 aa    -0.907181       -0.363477         2.10541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38681923     iterations=    12 aa     -1.91553        -1.48352       -0.651114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37667928     iterations=     6 aa     -2.16654        0.607876E-01   -0.275646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76857523     iterations=    13 aa      1.19656         1.16648        -1.08462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50077398     iterations=    22 aa      1.86651         2.70516       -0.328952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81409894     iterations=     8 aa    -0.907236       -0.358048         2.09594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22647238     iterations=    14 aa     -1.42997        -1.19278        -1.61597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86060074     iterations=    13 aa     -1.32633         1.48146       -0.309486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76857523     iterations=     7 aa     -1.92396        0.622141         1.99317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61366278     iterations=    17 aa    -0.961905         1.39254        -1.25770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27194275     iterations=     9 aa    -0.122231        0.772455         2.11109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84164368     iterations=    13 aa     0.988752       -0.197831        -1.42918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88261083     iterations=    14 aa    -0.603802         2.43298         1.15039    
guidesymopt> BEST orientation guidesym value     -20.95451421     for aa     -2.376154106       -0.5954268363         1.182147113     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1328794     RMS=    0.6162249537E-02
guidesymcheck> mean and sd:         0.5079933321        0.4811992544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        3.1354633789        3.1354633789       -3.4996587256
guidesymcheck> mean and sd:         0.4660407162        0.3527761759 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49885 E=    -119.697503895800     steps=  143 RMS= 0.76877E-02 Markov E=    -120.132879351704     t=     3018.2
guidesymopt> initial guidesym value for identity orientation=    -20.24608800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66216960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29189020     iterations=    10 aa     -2.49668        0.131573E-01   -0.320038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57274753     iterations=    10 aa     -1.98731        -1.50638         1.36698    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84193041     iterations=    15 aa      1.76698         1.04192       -0.292046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15898265     iterations=     9 aa     -1.42019        -1.01629        0.930913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67459911     iterations=    13 aa      1.67225        -1.67429       -0.256204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12013265     iterations=     8 aa      1.14144         1.44847         1.20956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41231196     iterations=    21 aa    -0.294254E-01   -0.137774         1.44348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37734138     iterations=    14 aa    -0.453461        -2.11941        0.741922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28261644     iterations=    14 aa    -0.614887         1.67352        -1.54598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17044014     iterations=    19 aa     0.113234        0.167736       -0.392207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17044014     iterations=    11 aa    -0.677301E-01    0.208309         1.41764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67459911     iterations=    14 aa      1.18411        -2.10231       -0.512444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28261644     iterations=    10 aa      1.56582        0.558437        0.850934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11148831     iterations=    10 aa     -1.97688        0.286126         1.80701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13148405     iterations=    11 aa      1.01189         1.04765        0.388958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49374684     iterations=    13 aa      2.83671        0.915524        -1.29004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29189020     iterations=     9 aa    -0.381875        -2.66693        0.821382    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84193041     iterations=    12 aa      1.37873         1.50306        0.779063E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67459911     iterations=    17 aa    -0.788238       -0.609916         2.21221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11148831     iterations=     8 aa     -2.21704       -0.348683         2.14337    
guidesymopt> BEST orientation guidesym value     -20.84193041     for aa      1.766977961         1.041919508       -0.2920459882     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6975039     RMS=    0.7687735400E-02
guidesymcheck> mean and sd:         0.4688541034        0.4164370333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.7118355288        2.7118355288       -3.5664349085
guidesymcheck> mean and sd:         0.4619817077        0.3809323044 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.6736217941        4.3854573229       -3.5664349085
      53        2.0085511465        2.3619987536       -3.3734651532
guidesymcheck> suggest replacing atom       53 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49886 E=     -118.8639286242 steps=   76 RMS= 0.64603E-02                               t=     3018.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49887 E=     -119.4527881083 steps=  109 RMS= 0.65519E-02                               t=     3018.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49888 E=    -119.171161044927     steps=   90 RMS= 0.74274E-02 Markov E=    -119.697503895800     t=     3018.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49889 E=    -118.765707869636     steps=   73 RMS= 0.57526E-02 Markov E=    -119.697503895800     t=     3018.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49890 E=    -119.158850392774     steps=   95 RMS= 0.76434E-02 Markov E=    -119.697503895800     t=     3018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49891 E=    -119.415943485981     steps=   94 RMS= 0.78078E-02 Markov E=    -119.697503895800     t=     3018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49892 E=    -118.928013710937     steps=   94 RMS= 0.69194E-02 Markov E=    -119.697503895800     t=     3018.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49893 E=    -118.697555563814     steps=  100 RMS= 0.69109E-02 Markov E=    -119.697503895800     t=     3018.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49894 E=    -119.437162305815     steps=   78 RMS= 0.76404E-02 Markov E=    -119.697503895800     t=     3018.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49895 E=    -119.251965390252     steps=  170 RMS= 0.46978E-02 Markov E=    -119.697503895800     t=     3018.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49896 E=    -118.890172882606     steps=  129 RMS= 0.62105E-02 Markov E=    -119.697503895800     t=     3018.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49897 E=    -119.743283936601     steps=   66 RMS= 0.75652E-02 Markov E=    -119.697503895800     t=     3018.9
guidesymopt> initial guidesym value for identity orientation=    -20.25264297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42829635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85287267     iterations=    16 aa      2.06175         1.36924         1.37942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13505583     iterations=    11 aa     0.255831        0.326973       -0.885824E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13505583     iterations=    12 aa     -2.59828         1.59048       -0.639847    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85287267     iterations=     8 aa    -0.792937        0.702011       -0.884671E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26211709     iterations=     8 aa     -1.90168         1.06373        -1.74626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23266387     iterations=     8 aa      1.05917         2.88420       -0.372415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57267808     iterations=    10 aa     -1.05171         1.88273       -0.520652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29873707     iterations=    13 aa     0.371653        -2.15161       -0.167874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13410400     iterations=    10 aa     0.947226       -0.554201E-01   -0.323428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42829635     iterations=     8 aa    -0.114783       -0.303950E-01   -0.421195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20782447     iterations=     6 aa     -1.31706        -1.20800        -1.58556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77420625     iterations=    12 aa      1.42314        -2.55053        -1.73018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46789849     iterations=     6 aa     0.370698        0.978526         1.12473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13410400     iterations=    10 aa     0.788398        0.593568        0.974946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43987336     iterations=    12 aa     -1.28733        -1.05791        -1.21447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41433384     iterations=     9 aa     -1.31067        -1.17580         1.45173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57267808     iterations=     8 aa     0.451049       -0.973963       -0.937092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47735263     iterations=     7 aa      1.59879        -1.31172        0.894167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25271164     iterations=    10 aa    -0.882303        0.995892       -0.633019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27146456     iterations=     5 aa    -0.377807       -0.857880        -2.91675    
guidesymopt> BEST orientation guidesym value     -20.85287267     for aa    -0.7929368308        0.7020108880       -0.8846711866E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7432839     RMS=    0.7565218928E-02
guidesymcheck> mean and sd:         0.4178072852        0.2923424521 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4169889885        0.2838357053 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49898 E=    -119.815779235628     steps=  190 RMS= 0.68830E-02 Markov E=    -119.743283936601     t=     3019.0
guidesymopt> initial guidesym value for identity orientation=    -20.03883479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72035631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16462852     iterations=    10 aa     -3.02825         1.05804       -0.910933E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30313056     iterations=    29 aa    -0.212690         1.16156         2.01456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22386932     iterations=     8 aa     0.793800        0.952885        -1.69220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17279959     iterations=    12 aa      1.29903       -0.315494        -1.75094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33624095     iterations=    11 aa    -0.631588       -0.855836        0.584517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33624095     iterations=     9 aa    -0.429048        -1.01108         1.00644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83436616     iterations=    12 aa     -3.06106        0.323863       -0.536774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33624095     iterations=    13 aa     0.781470        -1.29520         2.61527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32608396     iterations=    20 aa     0.549249       -0.552233        0.464023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08664108     iterations=    12 aa      1.21797         1.53604       -0.937155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13200940     iterations=    18 aa     0.919739       -0.161166        0.608826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02375162     iterations=    10 aa     0.543826         2.36292        0.471780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16462852     iterations=     9 aa    -0.246612E-01    0.856505E-01   -0.509515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08664108     iterations=    13 aa    -0.579169        -1.20197       -0.793713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12984739     iterations=     9 aa     0.945411E-01    -1.88138        -1.99483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33624095     iterations=    13 aa    -0.207880        -1.13129         1.39725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91686126     iterations=    18 aa      2.04869        -2.09164       -0.837181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33624095     iterations=     9 aa      1.12611         1.81042        0.481312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15325016     iterations=     9 aa    -0.419935         1.98148       -0.957045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32608396     iterations=    15 aa     -2.42093        0.624318        0.714038    
guidesymopt> BEST orientation guidesym value     -20.72035631     for aa     0.9863086358        -1.999775883       -0.4351343305     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8157792     RMS=    0.6883027190E-02
guidesymcheck> mean and sd:         0.4147538865        0.3005120653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4265327171        0.3217134477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7636756973        2.5359803825       -3.5671151285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49899 E=    -119.649278678718     steps=  207 RMS= 0.63679E-02 Markov E=    -119.815779235628     t=     3019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49900 E=    -119.037631816589     steps=   90 RMS= 0.73888E-02 Markov E=    -119.815779235628     t=     3019.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49901 E=    -120.383248541047     steps=  144 RMS= 0.61472E-02 Markov E=    -119.815779235628     t=     3019.3
guidesymopt> initial guidesym value for identity orientation=    -20.01348929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13070373    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11252561     iterations=     6 aa      2.43124       -0.992861E-01     1.58192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11252561     iterations=    17 aa      2.58007        0.493424         1.74867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11793796     iterations=     8 aa    -0.172661         2.28096        0.904553    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78467734     iterations=    11 aa     -1.09083         1.50339        -2.12700    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.29678330     iterations=     8 aa     -1.08627        0.213090         1.11039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75933504     iterations=    10 aa      1.69700       -0.406083        0.658135    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32956576     iterations=    16 aa     -1.80621        -1.23499       -0.561389E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91426199     iterations=     8 aa     0.166400        0.534692         1.61277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91426199     iterations=    13 aa     -2.66468       -0.135248       -0.260718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08177706     iterations=    14 aa    -0.823255E-01     2.45489         2.13186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08177706     iterations=    12 aa     0.609060        -1.99011        -1.70421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75933504     iterations=    10 aa      1.78461         1.02303         1.68317    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00456898     iterations=     6 aa    -0.684558       -0.473085       -0.912898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82952246     iterations=    10 aa      1.85053        -1.67988         1.13760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14794119     iterations=    10 aa     0.285702         2.17737        -1.37003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82952246     iterations=    12 aa    -0.219292        0.951035        0.947591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23255378     iterations=     9 aa    -0.352762       -0.976347         1.48156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93483404     iterations=    10 aa     -2.17785       -0.992755E-02    -1.90288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87035566     iterations=    16 aa     -1.51062       -0.510072        -1.77210    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.32956576     iterations=     8 aa      1.61803        -2.24847         1.43131    
guidesymopt> BEST orientation guidesym value     -20.32956576     for aa     -1.806207300        -1.234985614       -0.5613891717E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3832485     RMS=    0.6147205856E-02
guidesymcheck> mean and sd:         0.5087389292        0.3698668771 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.6431061233        1.6431061233       -3.5355156334
       7        1.9361459238        1.9361459238       -3.2477284685
guidesymcheck> suggest replacing atom        7 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49902 E=     -119.3689926433 steps=  103 RMS= 0.68242E-02                               t=     3019.4
guidesymcheck> suggest replacing atom       35 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49903 E=     -119.4298160355 steps=   60 RMS= 0.76596E-02                               t=     3019.4
guidesymcheck> mean and sd:         0.4922555641        0.3078508342 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49904 E=    -119.687696019931     steps=   90 RMS= 0.77836E-02 Markov E=    -120.383248541047     t=     3019.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49905 E=    -119.843561128278     steps=  115 RMS= 0.74818E-02 Markov E=    -120.383248541047     t=     3019.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49906 E=    -119.553489639253     steps=   95 RMS= 0.71001E-02 Markov E=    -120.383248541047     t=     3019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49907 E=    -120.267133169828     steps=  235 RMS= 0.48366E-02 Markov E=    -120.383248541047     t=     3019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49908 E=    -119.494465877475     steps=   84 RMS= 0.61125E-02 Markov E=    -120.383248541047     t=     3019.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49909 E=    -120.365778290798     steps=  169 RMS= 0.68702E-02 Markov E=    -120.383248541047     t=     3019.9
guidesymopt> initial guidesym value for identity orientation=    -20.06292782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15972627    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46959265     iterations=    13 aa     -1.08773         1.56746         1.10903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31414901     iterations=     7 aa     0.326803         1.11039        -2.38222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30302646     iterations=    21 aa      2.44084         1.00376        -1.71792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15972627     iterations=    10 aa    -0.752674E-01   -0.103494        0.428371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15972627     iterations=    20 aa     -3.08720        0.863071        0.171519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99175176     iterations=    11 aa     -2.06813        -1.11245         1.98485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25085031     iterations=    13 aa      2.40538         1.09806        0.800804    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46959265     iterations=     9 aa    -0.301647E-01     1.77163        0.280902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15972627     iterations=    16 aa     -2.11654        -2.48900       -0.286930E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12743150     iterations=    14 aa    -0.546647         1.93730        -1.55911    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51145399     iterations=     7 aa    -0.365852       -0.862845         1.23592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46959265     iterations=    10 aa     0.438214        -1.35769        0.813234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12743150     iterations=    12 aa     -1.67805        0.348371       -0.225367E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13988556     iterations=    13 aa     -2.75236        -1.20297       -0.749237    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58519868     iterations=    15 aa    -0.620094        0.834399       -0.232369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46959265     iterations=    10 aa     -1.78524         1.12892         1.61122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25085031     iterations=     8 aa      2.06473         1.87738        0.975317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46959265     iterations=    11 aa     0.881419         1.55730       -0.489409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31414901     iterations=    10 aa    -0.533797        0.718114       -0.696032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13988556     iterations=    18 aa     0.144590        0.500617        -1.17240    
guidesymopt> BEST orientation guidesym value     -20.58519868     for aa    -0.6200937519        0.8343988149       -0.2323690379     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3657783     RMS=    0.6870220537E-02
guidesymcheck> mean and sd:         0.4644809297        0.3091029390 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4506693313        0.2897634622 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4642794460        2.0503295506       -3.5906178134
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49910 E=    -120.226411283537     steps=   87 RMS= 0.68782E-02 Markov E=    -120.365778290798     t=     3019.9
guidesymopt> initial guidesym value for identity orientation=    -19.91048555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31321086    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31321086     iterations=     8 aa     -1.46763         1.23558       -0.909780E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31321086     iterations=    12 aa     -1.72536        -1.71871         1.68910    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42622085     iterations=    12 aa      2.35874         1.00119         1.31149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14944475     iterations=     9 aa      2.02214       -0.338825         1.78100    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43835492     iterations=    11 aa     -2.14586       -0.555451       -0.317749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97711371     iterations=    12 aa      2.10979        -1.65356        0.580210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07686538     iterations=     9 aa      1.12284        -1.24721         1.38036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34426285     iterations=    13 aa    -0.882849       -0.285470        -1.43521    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.43835492     iterations=    16 aa     0.868315        0.374873       -0.241582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42622085     iterations=    17 aa    -0.702721        0.684946        0.209847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34426285     iterations=    10 aa      2.51368        0.201016       -0.952668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98449583     iterations=     9 aa    -0.653304E-01    0.373970        -1.16415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42622085     iterations=     8 aa     0.725603         1.05661        -2.30800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16604763     iterations=    12 aa     0.772065         2.10565        0.470534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31873647     iterations=     7 aa     0.735103         2.17981       -0.934807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29336460     iterations=    31 aa     0.292391        -2.07314       -0.442666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00569326     iterations=     7 aa     -1.57926       -0.295084E-01    -1.69058    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.44933257     iterations=    10 aa    -0.543266        -2.04492        0.536972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98626378     iterations=     7 aa     0.172985E-01    0.249229        0.686928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92019387     iterations=     8 aa    -0.392980        0.813556        -2.96676    
guidesymopt> BEST orientation guidesym value     -20.44933257     for aa    -0.5432662857        -2.044920718        0.5369721743     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2264113     RMS=    0.6878218993E-02
guidesymcheck> mean and sd:         0.4890142339        0.3655466298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6417344766        1.6417344766       -3.0848452919
guidesymcheck> mean and sd:         0.5187580954        0.4386690615 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.8521112658        2.4504825869       -3.8405149586
      16        2.4252597449        3.9635379644       -3.5432945355
guidesymcheck> suggest replacing atom       16 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49911 E=     -118.8155735988 steps=   55 RMS= 0.72090E-02                               t=     3020.0
guidesymcheck> suggest replacing atom       35 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49912 E=     -119.8159235568 steps=   59 RMS= 0.65568E-02                               t=     3020.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49913 E=    -119.887737684443     steps=  144 RMS= 0.71376E-02 Markov E=    -120.226411283537     t=     3020.1
guidesymopt> initial guidesym value for identity orientation=    -20.53738677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89731305    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43689080     iterations=    13 aa     -1.49961         1.01677         1.65640    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93863002     iterations=     7 aa    -0.631055         1.13787         2.13511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66902243     iterations=    10 aa    -0.179991        0.940982        -1.01596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55929057     iterations=     9 aa      2.84775       -0.439594       -0.449285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43219526     iterations=    21 aa    -0.993436        0.500861        0.634972E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89731305     iterations=    13 aa    -0.619980         2.47547         1.18310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89731305     iterations=    10 aa    -0.960061       -0.975274E-01   -0.961814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45267965     iterations=    10 aa     -1.57721        0.891982         2.24225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66195263     iterations=    11 aa     -2.66904         1.53091        0.141384    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04970426     iterations=    21 aa     -1.70148        -1.81554        -1.60074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23044543     iterations=    11 aa     0.478444       -0.208647       -0.479114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93863002     iterations=     8 aa     -2.03779       -0.751408       -0.617204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89731305     iterations=    15 aa    -0.295462       -0.942756         1.19350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89731305     iterations=    10 aa      2.09862        -1.50035        -1.21667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63281672     iterations=    18 aa     0.754332       -0.785820       -0.160229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93863002     iterations=    20 aa     -1.92749       -0.950081       -0.496896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45267965     iterations=    10 aa    -0.409049         1.36898         1.06959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93863002     iterations=    17 aa     0.846940        0.609382       -0.460821    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04970426     iterations=    14 aa     0.679122         1.24720        -1.98519    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04970426     iterations=    26 aa      2.25287        0.646996         1.42582    
guidesymopt> BEST orientation guidesym value     -21.04970426     for aa      2.252871075        0.6469955116         1.425820730     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8877377     RMS=    0.7137558355E-02
guidesymcheck> mean and sd:         0.4312738077        0.3597788411 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7091410985        1.7091410985       -3.4941397277
guidesymcheck> mean and sd:         0.4208993881        0.3491946368 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.4871638876        1.7447622893       -3.6723065349
       5        1.6363999141        3.0931454024       -3.6201311567
guidesymcheck> suggest replacing atom        5 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49914 E=     -119.1034953638 steps=   61 RMS= 0.63526E-02                               t=     3020.2
guidesymcheck> suggest replacing atom       53 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49915 E=     -118.5230753079 steps=   74 RMS= 0.77743E-02                               t=     3020.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49916 E=    -119.061281232187     steps=   89 RMS= 0.66158E-02 Markov E=    -119.887737684443     t=     3020.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49917 E=    -119.554692164144     steps=  122 RMS= 0.56812E-02 Markov E=    -119.887737684443     t=     3020.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49918 E=    -118.983412449479     steps=  183 RMS= 0.51614E-02 Markov E=    -119.887737684443     t=     3020.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49919 E=    -118.484063455032     steps=  110 RMS= 0.55081E-02 Markov E=    -119.887737684443     t=     3020.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49920 E=    -119.043840234935     steps=   97 RMS= 0.65074E-02 Markov E=    -119.887737684443     t=     3020.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49921 E=    -119.713523463531     steps=  131 RMS= 0.59932E-02 Markov E=    -119.887737684443     t=     3020.7
guidesymopt> initial guidesym value for identity orientation=    -20.39276812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90416106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45935937     iterations=     8 aa      1.86839         2.25206        0.783950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41504371     iterations=     7 aa     -2.32635        -1.55104        0.609667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85814691     iterations=    13 aa     -2.29074        -1.44913        -1.71023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46966887     iterations=    12 aa      1.02108       -0.689226        0.898373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74055136     iterations=    13 aa     -2.92054       -0.731555        -1.29099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46966887     iterations=    19 aa      2.09979         1.36978        -1.67499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85814691     iterations=     8 aa     0.125451         1.21611        -1.28450    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90416106     iterations=    17 aa     -1.86779        -1.20202       -0.539224E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27372652     iterations=    21 aa    -0.209650         1.53429       -0.959297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85814691     iterations=    10 aa     -1.38550       -0.652407         2.38231    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43574973     iterations=     9 aa     0.606928        -2.62972         1.55496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72494259     iterations=    22 aa     0.681307        0.917035        -1.65985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43058274     iterations=    11 aa     0.614391       -0.878109       -0.402777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42595249     iterations=    20 aa      1.13130         1.33507         1.32239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85814691     iterations=    22 aa    -0.678547        -2.11800        -1.12978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47681366     iterations=     9 aa    -0.362749       -0.189548         1.91621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70245661     iterations=     7 aa      1.20415       -0.886425        -2.67332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41202206     iterations=    11 aa    -0.510866         2.87587        0.211163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75774860     iterations=    15 aa      1.82144         2.03117        -1.07584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75124301     iterations=    16 aa     -2.27049         1.25410       -0.888118    
guidesymopt> BEST orientation guidesym value     -20.90416106     for aa     -1.867791211        -1.202017878       -0.5392240031E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7135235     RMS=    0.5993230736E-02
guidesymcheck> mean and sd:         0.4602363038        0.3341287665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5069202830        1.5069202830       -3.9006798821
guidesymcheck> mean and sd:         0.4590118984        0.3266011505 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49922 E=    -118.722704377985     steps=   65 RMS= 0.70682E-02 Markov E=    -119.713523463531     t=     3020.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49923 E=    -118.346467876051     steps=  120 RMS= 0.50260E-02 Markov E=    -119.713523463531     t=     3020.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49924 E=    -118.681660778275     steps=   90 RMS= 0.73866E-02 Markov E=    -119.713523463531     t=     3020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49925 E=    -119.207500029955     steps=   95 RMS= 0.56582E-02 Markov E=    -119.713523463531     t=     3020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49926 E=    -119.486710908839     steps=  123 RMS= 0.74168E-02 Markov E=    -119.713523463531     t=     3021.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49927 E=    -119.754611156211     steps=  122 RMS= 0.56378E-02 Markov E=    -119.713523463531     t=     3021.1
guidesymopt> initial guidesym value for identity orientation=    -20.67025920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87956480    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87956480     iterations=    14 aa     0.218536       -0.257131         2.45340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54538050     iterations=    10 aa     -1.69288        -1.31480         2.31389    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52663082     iterations=     8 aa     -2.32099        0.657233         1.79277    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97845585     iterations=     7 aa    -0.818340        -2.34151       -0.987078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76415665     iterations=    16 aa      1.37163        -1.00357       -0.987016    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80884858     iterations=    15 aa      1.34870         2.22843        -1.04795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65541670     iterations=     9 aa      2.32022        -1.19381        0.643616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60213030     iterations=     6 aa    -0.600125        0.184130        0.238870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91032811     iterations=    21 aa     0.564591       -0.684355       -0.324830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60213030     iterations=     9 aa      1.51182        -2.07510       -0.412966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64418785     iterations=     6 aa    -0.764046        -1.14069        -1.20775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79598667     iterations=    16 aa    -0.407726E-01    -1.07291        -1.39009    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08771402     iterations=    12 aa    -0.981186       -0.810242E-01    -1.00171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87956480     iterations=     9 aa      2.95909        0.292181       -0.312206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76415665     iterations=    12 aa     -1.49810        0.405652       -0.441652    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08771402     iterations=    11 aa    -0.854200       -0.403650       -0.340256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39850757     iterations=    11 aa      2.28615        0.535676E-01     1.77062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54538050     iterations=     8 aa      1.91930        0.483546         1.68513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58792977     iterations=    21 aa    -0.190034       -0.676701        -2.60765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87956480     iterations=     9 aa      2.51136        -1.89335       -0.405780    
guidesymopt> BEST orientation guidesym value     -21.08771402     for aa    -0.9811858206       -0.8102423591E-01    -1.001712429     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7546112     RMS=    0.5637762184E-02
guidesymcheck> mean and sd:         0.4813197611        0.3718353152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9182099981        1.9182099981       -3.1715197325
guidesymcheck> mean and sd:         0.4678610038        0.3516971157 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5944722316        2.2357370653       -3.7180246675
       7        2.0320461430        3.1417916989       -3.6853324412
guidesymcheck> suggest replacing atom        7 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49928 E=     -119.2175959313 steps=  109 RMS= 0.51355E-02                               t=     3021.2
guidesymcheck> suggest replacing atom       46 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49929 E=     -119.3257541900 steps=  118 RMS= 0.76767E-02                               t=     3021.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49930 E=    -119.112385347396     steps=  126 RMS= 0.78590E-02 Markov E=    -119.754611156211     t=     3021.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49931 E=    -118.654357880559     steps=  122 RMS= 0.65629E-02 Markov E=    -119.754611156211     t=     3021.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49932 E=    -119.050098771170     steps=   75 RMS= 0.51469E-02 Markov E=    -119.754611156211     t=     3021.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49933 E=    -119.447255872572     steps=   96 RMS= 0.70319E-02 Markov E=    -119.754611156211     t=     3021.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49934 E=    -119.296251803550     steps=   85 RMS= 0.78838E-02 Markov E=    -119.754611156211     t=     3021.5
guidesymopt> initial guidesym value for identity orientation=    -20.88940020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01196061    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13041021     iterations=    13 aa    -0.300415E-01   -0.292925        0.709026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52090919     iterations=    10 aa      1.38031        -2.00546        0.704650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07349217     iterations=    12 aa     -1.42222       -0.624566         2.28550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09279501     iterations=    14 aa     -2.19504        -2.34907        0.823337E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10905720     iterations=    19 aa     -1.07201        -1.76149        0.829551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75836545     iterations=    12 aa     0.279087       -0.110378        0.703896    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34562400     iterations=    19 aa     -1.01596        0.507307        -1.99711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93555571     iterations=    12 aa      2.01911       -0.253245        0.506914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09279501     iterations=     9 aa     -1.16353         2.83363        0.711096E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11451035     iterations=    10 aa     -1.12956       -0.119083         2.47614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92341903     iterations=    12 aa     -2.00418        -2.12200        0.855556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57233628     iterations=    12 aa    -0.321423E-01     2.77444        -1.37631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86248963     iterations=     9 aa     0.544485       -0.481192         2.19957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59027000     iterations=     9 aa      1.72826       -0.338563       -0.832842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94769795     iterations=    10 aa     0.507757        -1.19390        0.534475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86349727     iterations=     8 aa      1.54336       -0.855429         1.78824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.34562400     iterations=    11 aa    -0.396690       -0.892416        0.963411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57233628     iterations=     5 aa     -2.09207        0.812668       -0.363524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07349217     iterations=     9 aa     0.983348         1.19164        -2.26663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59027000     iterations=     7 aa     -1.44981        0.642915        -1.26328    
guidesymopt> BEST orientation guidesym value     -21.34562400     for aa    -0.3966895360       -0.8924157478        0.9634112766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2962518     RMS=    0.7883806888E-02
guidesymcheck> mean and sd:         0.4754009929        0.3638356438 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7305944090        1.7305944090       -3.3667565630
       7        1.9717219102        1.9717219102       -3.6036589761
guidesymcheck> suggest replacing atom        7 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49935 E=     -119.5328582681 steps=  198 RMS= 0.75487E-02                               t=     3021.7
guidesymcheck> suggest replacing atom       36 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49936 E=     -119.3505636147 steps=   63 RMS= 0.63740E-02                               t=     3021.7
guidesymcheck> mean and sd:         0.4681128445        0.3218514674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5954349579        2.3846193564       -3.1493881979
guidesymcheck> new minimum improves the energy from     -119.2962518     to     -119.5328583    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49937 E=    -118.072162407904     steps=  126 RMS= 0.67121E-02 Markov E=    -119.532858268130     t=     3021.8
guidesymopt> initial guidesym value for identity orientation=    -20.78748767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10641826    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40986245     iterations=     7 aa      2.54968        0.971923        0.553257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83433844     iterations=    14 aa     -1.11546         1.44775         3.00037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68631601     iterations=    11 aa      2.02254        0.399303        -1.96509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71982199     iterations=    13 aa    -0.988263        -1.02586         1.92198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73276480     iterations=    13 aa    -0.751274        -1.53670        -1.73183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80294536     iterations=     9 aa      1.86376        -1.27966        0.250532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80005744     iterations=     7 aa     0.151347E-02   -0.393783E-01    0.540050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77257812     iterations=     9 aa     0.217262       -0.471735        -1.81382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80294536     iterations=    19 aa     -2.15373        -1.86708        -1.36412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58578332     iterations=     9 aa     0.593290         2.84855       -0.391215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66674607     iterations=     9 aa    -0.104564        -1.50808       -0.513446    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17847920     iterations=    25 aa      1.95459        0.963954       -0.468568    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17847920     iterations=    28 aa     -1.18378        0.326939        -2.03626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48939749     iterations=    17 aa      1.58788        -1.46726         1.32645    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17847920     iterations=    25 aa    -0.792227         2.26650         1.13345    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.17847920     iterations=    28 aa     -2.02955         1.83339         1.49296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63874552     iterations=     7 aa     0.547050E-01     1.97844        -2.24770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00391831     iterations=    10 aa     -1.53408         1.49695        0.453725E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69665628     iterations=    13 aa      1.70511         1.72679         1.16223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83433844     iterations=     8 aa     -1.45597        -1.51176        0.444933    
guidesymopt> BEST orientation guidesym value     -21.17847920     for aa    -0.7922268290         2.266496569         1.133451687     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5328583     RMS=    0.6712129914E-02
guidesymcheck> mean and sd:         0.4863657176        0.4110994591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.2297398313        2.2297398313       -3.4225608919
guidesymcheck> mean and sd:         0.4812729317        0.3576455170 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49938 E=    -119.535915136518     steps=  128 RMS= 0.66555E-02 Markov E=    -119.532858268130     t=     3021.9
guidesymopt> initial guidesym value for identity orientation=    -20.59404086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75895046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71565913     iterations=    10 aa      1.89383         2.25780       -0.876526E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40945626     iterations=     8 aa      1.01911         1.41726         1.99214    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83590062     iterations=    12 aa      2.46778        0.505933         1.02588    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83590062     iterations=    13 aa      1.67351        -1.53153        0.118066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49161890     iterations=     8 aa      1.61898        -1.19171         1.48840    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88380252     iterations=     8 aa      2.14542        -2.01945        0.813995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40945626     iterations=     9 aa      1.27860        0.908152         1.49946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46861169     iterations=    11 aa     0.308493       -0.413721       -0.624828    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96916397     iterations=    11 aa     0.521743        -1.04289       -0.748512    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96916397     iterations=    11 aa    -0.181637        -1.32266        -1.78675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83590062     iterations=    18 aa    -0.691190E-01    0.933298        -1.20063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66655348     iterations=    19 aa      1.84663         1.67339       -0.307285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49156871     iterations=     7 aa    -0.197031       -0.184704         2.83211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76341779     iterations=    11 aa      1.03430         1.84253        0.222847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43258667     iterations=    25 aa     -1.46751        0.175163        0.456242E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83590062     iterations=    16 aa     0.266501        -2.33195       -0.624589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46861169     iterations=    18 aa    -0.248080       -0.643517        -2.58141    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96916397     iterations=    14 aa     0.586274       -0.997253       -0.629010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82079952     iterations=    10 aa     0.700968        -2.46351         1.26791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66395065     iterations=    10 aa     0.991435        -1.68104       -0.546369    
guidesymopt> BEST orientation guidesym value     -20.96916397     for aa    -0.1816371745        -1.322659330        -1.786754222     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5359151     RMS=    0.6655491436E-02
guidesymcheck> mean and sd:         0.4600302496        0.3332259011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6958487965        1.6958487965       -2.9029263856
guidesymcheck> mean and sd:         0.4848154848        0.3868482886 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.8589952643        3.1639628355       -2.8109083128
      46        1.8909339231        2.6910497665       -3.4285877374
guidesymcheck> suggest replacing atom       46 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49939 E=     -119.0319030724 steps=  182 RMS= 0.55733E-02                               t=     3022.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49940 E=     -119.8673710937 steps=   81 RMS= 0.67729E-02                               t=     3022.1
guidesymcheck> new minimum improves the energy from     -119.5359151     to     -119.8673711    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49941 E=    -120.003362446747     steps=   86 RMS= 0.79140E-02 Markov E=    -119.867371093682     t=     3022.2
guidesymopt> initial guidesym value for identity orientation=    -20.65099861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01050476    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01050476     iterations=     9 aa     0.194451         2.33940       -0.955292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70371478     iterations=    17 aa     0.858562         2.62580         1.36843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38987737     iterations=    10 aa     0.764113        -1.42656       -0.344802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73350160     iterations=     8 aa    -0.513244E-01   -0.837714E-01    -1.61529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57195201     iterations=    23 aa    -0.419225         2.08009        -1.44593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46355325     iterations=    15 aa     0.732770        0.296654E-01   -0.217163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59065516     iterations=    10 aa      1.62313        -1.69876        0.492482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73350160     iterations=     7 aa    -0.544711E-01   -0.828482E-01    -1.67910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93018035     iterations=    11 aa      2.09788        0.633204        -2.06833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93084878     iterations=    10 aa    -0.172395        -2.67241        0.363990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86986888     iterations=     8 aa    -0.145735        -2.33716        0.940778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58062235     iterations=     9 aa     -1.05400        -1.26118         2.19223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70371478     iterations=    12 aa    -0.933544       -0.169124        0.795394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57195201     iterations=    24 aa     -1.68228        0.729622       -0.176488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70371478     iterations=    15 aa      1.82689        -1.31576       -0.408467    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01050476     iterations=     8 aa     0.526683         2.35217        -1.08330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92300902     iterations=     9 aa     -2.27635        -1.70463        -1.37380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92300902     iterations=    13 aa      2.22221         1.76040         1.36973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73574176     iterations=     8 aa     -2.35024        0.480636        -1.35610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70527773     iterations=    15 aa      2.32891       -0.195624       -0.864600    
guidesymopt> BEST orientation guidesym value     -21.01050476     for aa     0.8333379748         2.331248355        -1.189099751     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0033624     RMS=    0.7913968289E-02
guidesymcheck> mean and sd:         0.4841201549        0.3286369733 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6115035754        1.6115035754       -3.5073402928
guidesymcheck> mean and sd:         0.4655039002        0.2998616095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49942 E=    -119.124442845071     steps=  109 RMS= 0.73774E-02 Markov E=    -120.003362446747     t=     3022.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49943 E=    -119.725700388417     steps=  112 RMS= 0.67028E-02 Markov E=    -120.003362446747     t=     3022.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49944 E=    -120.258689662842     steps=   83 RMS= 0.49541E-02 Markov E=    -120.003362446747     t=     3022.4
guidesymopt> initial guidesym value for identity orientation=    -20.57163681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87913855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80726985     iterations=     7 aa     0.309737        0.386037       -0.185986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45525454     iterations=     8 aa      1.39473        0.248444       -0.288003    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04433880     iterations=    17 aa    -0.699780         2.04082       -0.548599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56729711     iterations=    10 aa     0.508490        -1.50182        -2.56785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04433880     iterations=    17 aa     -1.54779         1.43128        0.363232E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62677263     iterations=    19 aa      1.59330       -0.999526         1.99664    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64929270     iterations=    17 aa    -0.781256        0.634167        -2.63084    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81747423     iterations=     9 aa      2.41244         1.85376       -0.151250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81747423     iterations=     9 aa    -0.159801       -0.590403E-01    -2.20833    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07488273     iterations=    12 aa    -0.686257        -2.10777        0.665514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04433880     iterations=    10 aa     -2.07900        0.601899        0.584165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62677263     iterations=     9 aa     0.276831         1.64772        0.186331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81911754     iterations=    26 aa     -2.51092        -1.99377       -0.321810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87913855     iterations=     7 aa     -1.12238         2.30669         1.44921    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07488273     iterations=    20 aa     -2.18118       -0.317273       -0.612102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50402224     iterations=     9 aa     0.162163       -0.522768        -1.10587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37585657     iterations=     8 aa     0.577577        -1.51168         1.69120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59659915     iterations=    15 aa     0.991759         2.24353        0.122232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63913783     iterations=     6 aa    -0.286255         1.38971        -1.55469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50946724     iterations=     8 aa    -0.577000        -1.05538        -1.30485    
guidesymopt> BEST orientation guidesym value     -21.07488273     for aa     -2.181178816       -0.3172730638       -0.6121023433     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2586897     RMS=    0.4954074018E-02
guidesymcheck> mean and sd:         0.4436096659        0.2879916175 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4405163685        0.2965616397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3952215280        2.5050859794       -3.5261344669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49945 E=    -118.836860209228     steps=  124 RMS= 0.64564E-02 Markov E=    -120.258689662842     t=     3022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49946 E=    -119.605520115467     steps=  109 RMS= 0.73470E-02 Markov E=    -120.258689662842     t=     3022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49947 E=    -120.534249088010     steps=   60 RMS= 0.78979E-02 Markov E=    -120.258689662842     t=     3022.6
guidesymopt> initial guidesym value for identity orientation=    -20.70174849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21678497    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13105225     iterations=     9 aa     -1.53788         1.44436        0.172827E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90267629     iterations=    13 aa    -0.389880         2.12044       -0.480154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91916799     iterations=    13 aa     -1.15226        0.176130        -1.50450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88142599     iterations=    10 aa    -0.224001        0.468086E-01    0.514924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88142599     iterations=    17 aa     -1.05215        -2.91111       -0.349323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39428549     iterations=     8 aa      1.72634        -1.98547       -0.730882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86465732     iterations=    17 aa    -0.899986        0.335001        0.794533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77762851     iterations=    14 aa     -1.84623        0.616785       -0.363850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58218847     iterations=    14 aa     -1.38868        -1.37783       -0.774888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56438174     iterations=    12 aa     0.719960        -2.22475         2.01326    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21678497     iterations=    11 aa     0.166934        -1.05003        -1.56429    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21678497     iterations=    13 aa     0.476069E-01     2.44255        -1.07295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82413618     iterations=    17 aa      2.19571        0.499685       -0.743515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55421042     iterations=     6 aa    -0.363786       -0.593080        -2.60017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56438174     iterations=     7 aa     -1.42786         1.46844        -1.61487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91916799     iterations=    14 aa    -0.471190         2.33367         1.21121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74690636     iterations=    11 aa     0.677895        -1.41152        0.426090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77762851     iterations=    10 aa      1.19795        0.252798        0.449557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86465732     iterations=    11 aa     -1.02460        0.180003E-01     1.41464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91916799     iterations=     7 aa     0.553040        -1.25467         2.29631    
guidesymopt> BEST orientation guidesym value     -21.21678497     for aa     -1.509000693         1.614780909       -0.2904207412     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5342491     RMS=    0.7897913869E-02
guidesymcheck> mean and sd:         0.4564826050        0.3309897385 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4716859911        0.3664283852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9554574666        3.2878939771       -3.4426189546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49948 E=    -120.666075855840     steps=   99 RMS= 0.67951E-02 Markov E=    -120.534249088010     t=     3022.7
guidesymopt> initial guidesym value for identity orientation=    -20.78973824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88081325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62087289     iterations=     7 aa     -1.93096       -0.371826         1.75965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60277300     iterations=    12 aa     0.343421         1.90204        -2.09455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58533630     iterations=    11 aa     -1.97701        0.538987E-01    -2.40637    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93064522     iterations=    10 aa    -0.157047        0.148939       -0.393287    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15938226     iterations=    14 aa     0.913994        0.504325       -0.301453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45668218     iterations=    10 aa      1.21071        0.730913        0.310146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41466375     iterations=    11 aa    -0.864552        -1.08113         1.82286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74516175     iterations=    11 aa    -0.422643       -0.619432        0.396632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88081325     iterations=    13 aa    -0.772583E-01   -0.126373        -1.03566    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15938226     iterations=     9 aa     0.783343        0.683834        0.862240E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88081325     iterations=    14 aa     0.708340         2.91801       -0.439973E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69813966     iterations=    12 aa    -0.385578        -2.01156        0.433849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71995379     iterations=     7 aa     -2.53630       -0.922872       -0.375348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82082559     iterations=    11 aa     -2.82472        -1.77644       -0.526734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41653146     iterations=     7 aa     0.677773        0.170971        0.314304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74516175     iterations=     9 aa    -0.855544        0.466097        -2.37716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08167496     iterations=     9 aa    -0.381162        -1.16723        -2.40180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52388427     iterations=    12 aa     -1.83564       -0.129164E-01    0.820605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43106608     iterations=    10 aa    -0.827598         1.08796         1.36279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98617445     iterations=    17 aa     0.354942        -1.01513       -0.797397    
guidesymopt> BEST orientation guidesym value     -21.15938226     for aa     0.7833425301        0.6838335630        0.8622397985E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6660759     RMS=    0.6795117608E-02
guidesymcheck> mean and sd:         0.4325749927        0.3158881081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5339819639        1.5339819639       -3.2467446495
guidesymcheck> mean and sd:         0.4239364566        0.2959018272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4822947454        1.5051605031       -3.7435315107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49949 E=    -120.704867143047     steps=   74 RMS= 0.65566E-02 Markov E=    -120.666075855840     t=     3022.7
guidesymopt> initial guidesym value for identity orientation=    -20.75656498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76842582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41803922     iterations=     9 aa      1.79836       -0.171853        -2.50989    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21535790     iterations=    15 aa     -1.63637        -1.32782        0.735447E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92983672     iterations=    14 aa    -0.202329       -0.229770         2.77884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58910821     iterations=     9 aa     -1.21149       -0.962292         1.91872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68847044     iterations=     8 aa     -1.18199        -1.04773       -0.913171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67746706     iterations=     7 aa      2.10721        0.631039         2.42356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91124431     iterations=     8 aa    -0.278580        -1.18483        -1.80151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45522603     iterations=    20 aa     -2.67572       -0.899480        0.634645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46752743     iterations=    10 aa      1.10915        0.902722        0.537103    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21535790     iterations=    13 aa    -0.404129E-01     1.18458         1.66971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91124431     iterations=    12 aa      1.10570       -0.133250         1.22129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65160690     iterations=    10 aa    -0.143655        -1.99672         2.32757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90484706     iterations=     8 aa     -1.01733       -0.861773         2.63881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89341337     iterations=    11 aa      1.33336         2.72196        0.606434    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21535790     iterations=     8 aa      1.14150       -0.531834        -1.98469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88974394     iterations=     5 aa     -1.16778        0.613520        -1.99143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78269347     iterations=    11 aa     0.158317       -0.586201E-01     2.84246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67746706     iterations=    22 aa      1.45863       -0.760161         1.41149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59592910     iterations=     9 aa      2.61399       -0.901913E-01     1.27150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77266113     iterations=     8 aa    -0.835614         2.30734         1.11090    
guidesymopt> BEST orientation guidesym value     -21.21535790     for aa     -1.636370949        -1.327821919        0.7354468002E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7048671     RMS=    0.6556565410E-02
guidesymcheck> mean and sd:         0.4069007285        0.2785118109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.3488896648        1.3488896648       -3.7309539420
guidesymcheck> mean and sd:         0.4138780387        0.2876538710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3083666401        1.7240659587       -3.1963586873
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49950 E=    -120.597408647993     steps=   92 RMS= 0.65822E-02 Markov E=    -120.704867143047     t=     3022.8
guidesymopt> initial guidesym value for identity orientation=    -20.69348868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81858648    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98494143     iterations=     9 aa     -2.28578       -0.662678        0.882608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39785202     iterations=    13 aa      1.70746         1.05709        -2.60908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80693364     iterations=     7 aa     -1.87164        -2.11140        -1.37925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80693364     iterations=    19 aa     0.121721         1.04804        -1.76814    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11195646     iterations=    10 aa     -1.34642        -1.66482        0.218891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39236462     iterations=    20 aa     -1.27835       -0.959441        -2.11825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68271222     iterations=    11 aa      1.94388        -2.24192        -1.21170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38411480     iterations=    10 aa    -0.294025        0.601295       -0.105767E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68271222     iterations=    21 aa     0.261067       -0.897873         1.98551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46179080     iterations=    12 aa      2.62336        0.268480E-01     1.28974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80693364     iterations=     8 aa    -0.106724        0.985812        -1.36259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65985939     iterations=     9 aa    -0.504000        -2.48495        -1.33325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65985939     iterations=    10 aa    -0.990870       -0.728463         2.02157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39236462     iterations=    10 aa      2.13682         1.13442        -1.72403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39785202     iterations=    12 aa     -1.44862        0.114044         1.41573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45444045     iterations=     5 aa    -0.150275        -1.11369       -0.746809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70000120     iterations=    10 aa      1.46355         1.57749       -0.728614E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58048579     iterations=    27 aa    -0.871360        -1.69718         2.46106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75042467     iterations=     7 aa      2.44772         1.81908       -0.126741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45444045     iterations=     9 aa     0.175395        -1.08261       -0.219159    
guidesymopt> BEST orientation guidesym value     -21.11195646     for aa     -1.346421316        -1.664821757        0.2188914136     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5974086     RMS=    0.6582210598E-02
guidesymcheck> mean and sd:         0.4192731590        0.2771467400 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4297877949        0.2994395592 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49951 E=    -118.737527982068     steps=  145 RMS= 0.72228E-02 Markov E=    -120.597408647993     t=     3022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49952 E=    -120.052409139781     steps=   82 RMS= 0.74884E-02 Markov E=    -120.597408647993     t=     3023.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49953 E=    -120.600070868263     steps=   66 RMS= 0.53510E-02 Markov E=    -120.597408647993     t=     3023.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49954 E=    -119.592353360719     steps=   65 RMS= 0.68354E-02 Markov E=    -120.600070868263     t=     3023.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49955 E=    -120.256370350946     steps=   56 RMS= 0.63112E-02 Markov E=    -120.600070868263     t=     3023.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49956 E=    -120.861648722254     steps=   87 RMS= 0.75263E-02 Markov E=    -120.600070868263     t=     3023.1
guidesymopt> initial guidesym value for identity orientation=    -20.75949869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97174281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91664867     iterations=     8 aa    -0.220362        0.966291        -1.25071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97174281     iterations=     9 aa    -0.147351        0.283510E-01    -2.63040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64690559     iterations=    17 aa     -1.36143       -0.126980        0.881982E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97174281     iterations=    17 aa     -2.69487         1.58645        0.172004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47107836     iterations=     8 aa      1.51143        -1.90475        0.461202    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97174281     iterations=    11 aa     -3.16279        0.284708        0.164466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88824280     iterations=    11 aa    -0.445562         2.29562         1.24319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81927080     iterations=    13 aa      1.85264         1.58184         1.23638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59646729     iterations=     6 aa     0.311287        0.147590         1.70228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79821844     iterations=    12 aa     0.934795       -0.325140        -2.39422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80463312     iterations=    12 aa     -1.90546       -0.929774E-01    -2.41112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48107627     iterations=    10 aa    -0.388139       -0.381779        -1.97273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80463312     iterations=     9 aa     0.670052        -1.21467        0.838356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59646729     iterations=     9 aa     -2.84499        0.198627        0.148161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91664867     iterations=     6 aa    -0.391192        -2.44949        -1.07382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62177392     iterations=    10 aa      1.44841         1.05583       -0.953098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94513854     iterations=     9 aa     0.138184         2.22411       -0.745911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56085769     iterations=    10 aa      1.15827         1.01206         1.39671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88824280     iterations=    14 aa      2.00047        -1.48723        -1.45788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94513854     iterations=    13 aa     0.543224         2.22552       -0.932900    
guidesymopt> BEST orientation guidesym value     -20.97174281     for aa     -2.694869939         1.586445737        0.1720042070     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8616487     RMS=    0.7526343602E-02
guidesymcheck> mean and sd:         0.4927110165        0.4357974514 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.8491360350        1.8491360350       -3.3326147095
      46        2.2155528847        2.2155528847       -3.5365696123
guidesymcheck> suggest replacing atom       46 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49957 E=     -119.9742006248 steps=   90 RMS= 0.70419E-02                               t=     3023.2
guidesymcheck> suggest replacing atom        7 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49958 E=     -119.5060688845 steps=   62 RMS= 0.70954E-02                               t=     3023.3
guidesymcheck> mean and sd:         0.4866824312        0.4336913569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9862852486        4.2018381333       -3.5385701595
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49959 E=    -120.460511465821     steps=   78 RMS= 0.63028E-02 Markov E=    -120.861648722254     t=     3023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49960 E=    -120.159660950409     steps=   86 RMS= 0.79908E-02 Markov E=    -120.861648722254     t=     3023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49961 E=    -120.269333230627     steps=   97 RMS= 0.61382E-02 Markov E=    -120.861648722254     t=     3023.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49962 E=    -119.393465275779     steps=  103 RMS= 0.76569E-02 Markov E=    -120.861648722254     t=     3023.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49963 E=    -120.608618749420     steps=   57 RMS= 0.57831E-02 Markov E=    -120.861648722254     t=     3023.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49964 E=    -120.861620053218     steps=   63 RMS= 0.71705E-02 Markov E=    -120.861648722254     t=     3023.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49965 E=    -120.367527660095     steps=   90 RMS= 0.59016E-02 Markov E=    -120.861620053218     t=     3023.6
guidesymopt> initial guidesym value for identity orientation=    -20.55775823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66502990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28016768     iterations=     9 aa     -1.33151        0.749953         1.95579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32079670     iterations=    15 aa    -0.541737         2.09637         2.07040    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76089595     iterations=     7 aa     -1.16395         1.85689       -0.275603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73688056     iterations=    27 aa      1.60974         1.29579        0.774456E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34858672     iterations=    13 aa      2.46516        0.738864         1.50583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23979776     iterations=    19 aa     -1.76620       -0.327119        0.762857E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42531607     iterations=    10 aa     -1.72809        0.381865         1.21601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28541589     iterations=     7 aa     -1.21824         1.10055       -0.825561    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08079281     iterations=    14 aa      1.10742       -0.676210        -2.19725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39565514     iterations=     9 aa      1.04511         1.42655       -0.968146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54247088     iterations=    15 aa      2.39323        0.396872       -0.542328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51614933     iterations=     8 aa    -0.959944         1.55596         1.24105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28541589     iterations=    11 aa     -1.47923       -0.822551         1.09407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54040404     iterations=     7 aa    -0.985565       -0.549781         2.21462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70615472     iterations=    14 aa    -0.193835        0.202985       -0.609131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77875976     iterations=    19 aa    -0.107566        -1.17463        -1.97313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30676756     iterations=    11 aa      1.10058        -1.93463        0.254857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51614933     iterations=     8 aa     -1.62492         1.21590         1.73412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62116455     iterations=    16 aa     -1.40304       -0.730352        -2.86466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62175877     iterations=    17 aa     0.462690         1.42423        -2.39286    
guidesymopt> BEST orientation guidesym value     -21.08079281     for aa      1.107422543       -0.6762096221        -2.197249483     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3675277     RMS=    0.5901619345E-02
guidesymcheck> mean and sd:         0.4034246122        0.2733429065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.2463692203        1.2463692203       -3.4962619379
guidesymcheck> mean and sd:         0.4204977873        0.3250604699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8815996850        1.9572599883       -3.4961851592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49966 E=    -120.524269738962     steps=   76 RMS= 0.64650E-02 Markov E=    -120.367527660095     t=     3023.7
guidesymopt> initial guidesym value for identity orientation=    -20.46150135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65391900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55153516     iterations=    11 aa     0.768837        -2.12293       -0.547864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38025193     iterations=    10 aa     -2.71412         1.24332       -0.659829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49011377     iterations=    15 aa      2.53481       -0.778704       -0.881606    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00104002     iterations=     8 aa      1.12984       -0.413204        -1.88323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20655039     iterations=    14 aa     0.488699       -0.245575       -0.196444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31326635     iterations=    11 aa     -1.40147       -0.323409        -2.61517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55734574     iterations=    14 aa     0.535767E-01    -2.35934        -1.19702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31752648     iterations=     6 aa     0.587350        0.433112E-01     2.65973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66289820     iterations=     9 aa     0.982933        -2.73336       -0.242009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27498111     iterations=     7 aa     0.991883         1.40191        0.967055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49011377     iterations=     8 aa     0.374155       -0.854732         2.30189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54833106     iterations=    12 aa     0.849983         2.93325        0.395733E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41662529     iterations=    14 aa     0.783366         1.78190       -0.330073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78857233     iterations=    16 aa     0.966698       -0.261888        0.879766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24344528     iterations=    10 aa     -1.53281         1.23346        -1.43687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49011377     iterations=    22 aa     -1.95453         2.16400         1.10861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78448164     iterations=     9 aa      2.31704         1.91060        -1.54380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65391900     iterations=    12 aa     0.155431        -1.25310         1.80822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41924557     iterations=    10 aa     -2.14906        -1.19123       -0.387572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41924557     iterations=    12 aa    -0.920495        -2.25039        0.223598    
guidesymopt> BEST orientation guidesym value     -21.00104002     for aa      1.129840527       -0.4132044839        -1.883226553     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5242697     RMS=    0.6464970613E-02
guidesymcheck> mean and sd:         0.4408999790        0.3226470260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5459073556        1.5459073556       -2.8337174407
guidesymcheck> mean and sd:         0.4241606809        0.3098477309 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.4511178822        2.9970252378       -2.8337174407
      43        1.5606647584        1.6283307016       -3.7629443679
guidesymcheck> suggest replacing atom       43 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49967 E=     -119.4946017160 steps=   77 RMS= 0.71258E-02                               t=     3023.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49968 E=     -119.8639560351 steps=   48 RMS= 0.71134E-02                               t=     3023.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49969 E=    -119.607828368841     steps=   67 RMS= 0.78690E-02 Markov E=    -120.524269738962     t=     3023.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49970 E=    -119.733822581441     steps=   94 RMS= 0.76646E-02 Markov E=    -120.524269738962     t=     3023.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49971 E=    -119.887489211271     steps=  105 RMS= 0.67815E-02 Markov E=    -120.524269738962     t=     3023.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49972 E=    -120.635495820784     steps=   67 RMS= 0.68071E-02 Markov E=    -120.524269738962     t=     3024.0
guidesymopt> initial guidesym value for identity orientation=    -20.45250224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66729051    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69747715     iterations=     9 aa    -0.595301        0.705785       -0.308493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08490807     iterations=    10 aa     -1.01658         1.15633         2.75187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63385061     iterations=     8 aa      1.27039         1.77531        0.251215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26808014     iterations=    13 aa     -1.60319       -0.280244       -0.343142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17456142     iterations=    10 aa     0.253168        0.266792         2.04052    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43523958     iterations=     8 aa     -2.14353       -0.221848         1.93228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36974334     iterations=     8 aa     0.615867        -1.15849         1.12061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69747715     iterations=    10 aa    -0.611150        0.690691       -0.264526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28281341     iterations=    15 aa     0.389283         2.18158       -0.149879E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43523958     iterations=    16 aa     -1.20474         1.22314        0.737909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38419271     iterations=    13 aa     -2.42671       -0.813621         2.33194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69747715     iterations=    12 aa    -0.381231        0.869819       -0.840978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62363801     iterations=    19 aa    -0.386775        0.209130       -0.216221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26808014     iterations=     8 aa      1.10739         1.09361        0.609701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43523958     iterations=     9 aa     -2.21666       -0.584275         2.08984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18762438     iterations=     8 aa      2.24793       -0.902155         1.72579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55493145     iterations=    10 aa    -0.543437        -2.48216        -1.35109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38419271     iterations=    15 aa     -1.52253       -0.941552        -1.70656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63385061     iterations=    11 aa    -0.193934        -1.01869         1.19666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20089900     iterations=     7 aa      1.11778        0.632014        -2.47623    
guidesymopt> BEST orientation guidesym value     -21.08490807     for aa     -1.016576850         1.156328284         2.751872028     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6354958     RMS=    0.6807081837E-02
guidesymcheck> mean and sd:         0.4278646615        0.3335007033 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4302939319        0.3443008410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6693923119        1.7132877405       -3.5324362848
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49973 E=    -120.573818239035     steps=   99 RMS= 0.74330E-02 Markov E=    -120.635495820784     t=     3024.1
guidesymopt> initial guidesym value for identity orientation=    -20.29922468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65968098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65164088     iterations=    21 aa      1.93075        -1.04137        0.257344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21798151     iterations=     9 aa     -1.31423        0.533698       -0.702772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43299954     iterations=    12 aa     0.297973        0.354123        -3.35500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62273994     iterations=     8 aa     -2.20969       -0.579986        0.940548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65164088     iterations=    10 aa      2.30308        0.845736         1.12228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08580192     iterations=     8 aa      1.22027       -0.867012        -1.31700    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65968098     iterations=    14 aa    -0.171766E-01     2.32897       -0.847066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44184689     iterations=    10 aa     -3.14253       -0.689632        0.903965E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65164088     iterations=    29 aa    -0.183155        -2.37445       -0.990184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49269852     iterations=    24 aa     0.214909        -1.04936         1.62816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35223389     iterations=    15 aa    -0.290152        -1.30472       -0.283977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49269852     iterations=    12 aa      2.12618        0.773279       -0.589461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43299954     iterations=    14 aa    -0.273410       -0.246507         2.59791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33519664     iterations=     8 aa      1.88402         2.07596        -1.13435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44184689     iterations=    16 aa      2.93904        0.852086       -0.779956E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98729620     iterations=    11 aa     0.393107         1.00430        0.911785    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98729620     iterations=     9 aa    -0.251764        -2.22723        0.884503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03820935     iterations=    11 aa     0.598671        0.905482E-01    0.843803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35223389     iterations=    13 aa    -0.877785         1.65962        0.754949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20839184     iterations=     5 aa     0.128183         1.44287         1.01291    
guidesymopt> BEST orientation guidesym value     -20.98729620     for aa    -0.2517638088        -2.227225220        0.8845026156     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5738182     RMS=    0.7433027439E-02
guidesymcheck> mean and sd:         0.4308521645        0.3494123424 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8700066148        1.8700066148       -3.7016144065
guidesymcheck> mean and sd:         0.4349975842        0.3493221180 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5799320192        2.0746997018       -3.4179262931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49974 E=    -118.781447335280     steps=  177 RMS= 0.79713E-02 Markov E=    -120.573818239035     t=     3024.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49975 E=    -119.637435035174     steps=   83 RMS= 0.63622E-02 Markov E=    -120.573818239035     t=     3024.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49976 E=    -119.848816910741     steps=   98 RMS= 0.57831E-02 Markov E=    -120.573818239035     t=     3024.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49977 E=    -120.624395452319     steps=   79 RMS= 0.79714E-02 Markov E=    -120.573818239035     t=     3024.4
guidesymopt> initial guidesym value for identity orientation=    -20.64078412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91839356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71491667     iterations=    15 aa      1.24649        -1.40068       -0.576603    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25662657     iterations=    10 aa     0.428717        0.972958        0.839481    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25662657     iterations=    22 aa     -1.73241        -1.21263       -0.986774E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35242159     iterations=    16 aa      1.87105       -0.579706       -0.198345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33881574     iterations=    13 aa     0.379408         1.64657         2.21422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74386839     iterations=     6 aa    -0.744276       -0.530048         2.13834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36505354     iterations=    10 aa     0.550722E-01    -2.77432        0.306608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83439010     iterations=     8 aa      1.33926         1.72761        0.234831    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25662657     iterations=     9 aa     0.735567        0.720376        0.148489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43857500     iterations=     8 aa     -1.46098        0.398089       -0.874087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34581908     iterations=     9 aa     0.691713        -1.19487        -1.76010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36505354     iterations=    13 aa     0.534759       -0.143790        -2.54694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58339864     iterations=    10 aa     -1.15795         1.18098        0.366302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58491759     iterations=    21 aa      2.44731        0.532519         1.40980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91839356     iterations=    18 aa     0.772285       -0.570376        0.294008    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25662657     iterations=    11 aa     0.172727E-02     1.16064         1.57804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79227590     iterations=    10 aa      1.26862        -2.58749       -0.251324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36505354     iterations=     6 aa    -0.309841        0.421159         2.30020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95750191     iterations=    11 aa     0.203639E-01    -2.34722       -0.923812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83439010     iterations=    14 aa    -0.599383       -0.764423        0.370058    
guidesymopt> BEST orientation guidesym value     -21.25662657     for aa     0.4287166716        0.9729577402        0.8394808442     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6243955     RMS=    0.7971403506E-02
guidesymcheck> mean and sd:         0.4307523084        0.3447579016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4941362312        1.4941362312       -3.4808524633
guidesymcheck> mean and sd:         0.4250841085        0.3359597834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6856442406        1.7366439180       -3.6926648779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49978 E=    -120.859853527903     steps=   89 RMS= 0.65518E-02 Markov E=    -120.624395452319     t=     3024.5
guidesymopt> initial guidesym value for identity orientation=    -20.65773590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94345023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72356979     iterations=     8 aa    -0.726322         2.12400        -1.03155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87745875     iterations=    12 aa    -0.492155         2.42281         1.11807    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25955452     iterations=    10 aa     0.976890E-01    -2.32163         1.02732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70886347     iterations=    12 aa    -0.782170         1.24540         1.89745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51313954     iterations=    19 aa      2.05148        0.845279        0.129209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79739219     iterations=     9 aa     0.484142        -1.13647         1.95043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70886347     iterations=    14 aa     0.360053         1.17349        0.446058    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25955452     iterations=    12 aa     -2.24147        0.259955E-01   -0.811482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70886347     iterations=    14 aa    -0.719567        -1.79390        0.229834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47435831     iterations=     8 aa     0.336792        0.914221E-01     1.13982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47435831     iterations=    15 aa     -2.27807        -1.84757        0.409013    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25955452     iterations=    21 aa     0.737385        0.700430        0.116414    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25955452     iterations=     7 aa      1.11799       -0.116945        -1.44792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52635464     iterations=     9 aa    -0.273417         2.42785         2.23500    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25955452     iterations=    11 aa      1.07098        0.100369        -1.09437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84223747     iterations=    16 aa      2.22331         1.77240        0.513087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47435831     iterations=    19 aa     0.315855        0.207573         1.76531    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25955452     iterations=     8 aa     -1.40444        -1.60231        0.183458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52635464     iterations=     8 aa     -1.09859         1.21696        -1.30407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89004640     iterations=     5 aa     0.406044         1.14887        -2.21224    
guidesymopt> BEST orientation guidesym value     -21.25955452     for aa     0.7373850804        0.7004301531        0.1164136847     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8598535     RMS=    0.6551830121E-02
guidesymcheck> mean and sd:         0.4306220785        0.3489340092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5329554637        1.5329554637       -3.4495983613
guidesymcheck> mean and sd:         0.4119338994        0.3078495758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4552866734        1.5113004018       -3.7484902375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49979 E=    -119.724338232740     steps=   82 RMS= 0.78985E-02 Markov E=    -120.859853527903     t=     3024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49980 E=    -121.196175556317     steps=  112 RMS= 0.76879E-02 Markov E=    -120.859853527903     t=     3024.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17918324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24104225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59953804     iterations=     9 aa     0.211227       -0.908951        -1.39439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45638185     iterations=    19 aa     -1.50597        0.760615        -1.24442    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24104225     iterations=    16 aa      1.02226       -0.942898        -2.55444    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24104225     iterations=    11 aa     -2.27053        0.773238        -1.10396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70647635     iterations=     9 aa     0.675761       -0.761523         2.34635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75018835     iterations=    16 aa    -0.177900        -2.33710        -1.01018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59953804     iterations=    10 aa     0.925490        0.363768         1.80542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75018835     iterations=    16 aa    -0.295010        -2.34790        -1.05697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66598612     iterations=    14 aa     0.343527        -1.16794         1.71850    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24104225     iterations=    13 aa    -0.307698         1.17724         2.04231    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33088349     iterations=     7 aa     -1.39772       -0.602243        0.778003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45638185     iterations=    10 aa     -1.35046         1.19780        -1.61689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61380252     iterations=    11 aa    -0.240359        0.113063        0.109112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50961319     iterations=     9 aa    -0.239904        -1.66348       -0.124633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70647635     iterations=     9 aa     -1.76777         2.03726         1.05306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36092613     iterations=    11 aa      1.29753        -2.30573        -1.29712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59953804     iterations=    12 aa     0.625030       -0.585563       -0.294438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75018835     iterations=     8 aa     0.727912         1.16261        -2.48889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45638185     iterations=    17 aa     -1.47258       -0.462793       -0.448199E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71323150     iterations=    12 aa    -0.340261        0.350624       -0.264500    
guidesymopt> BEST orientation guidesym value     -21.24104225     for aa     -2.270530516        0.7732380693        -1.103960875     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1961756     RMS=    0.7687925763E-02
guidesymcheck> mean and sd:         0.4116321864        0.3369261502 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6869651563        1.6869651563       -3.3827797878
guidesymcheck> mean and sd:         0.4094510082        0.3300859906 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49981 E=    -119.227733804625     steps=  110 RMS= 0.60462E-02 Markov E=    -121.196175556317     t=     3024.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49982 E=    -119.323719778506     steps=  103 RMS= 0.73601E-02 Markov E=    -121.196175556317     t=     3024.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49983 E=    -120.884901042477     steps=   65 RMS= 0.72608E-02 Markov E=    -121.196175556317     t=     3024.8
guidesymopt> initial guidesym value for identity orientation=    -20.12706708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76005265    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40550406     iterations=     8 aa     -1.31842        0.486247       -0.528503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33476451     iterations=    13 aa     -1.33337       -0.727777        0.265846    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76005265     iterations=    13 aa    -0.128719        -1.01114        -1.52057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76005265     iterations=    13 aa    -0.983388E-01    -1.00668        -1.46740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54765286     iterations=     6 aa    -0.213905         2.15662       -0.818913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42740951     iterations=     8 aa     -2.27706        0.736732         1.69532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42740951     iterations=    23 aa      2.19465        0.523872        -1.51557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42740951     iterations=    21 aa      2.60262       -0.863180        -1.93973    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40722914     iterations=     7 aa     -1.49154        -1.75438        -1.54893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67533730     iterations=    11 aa      2.12125        -1.96964       -0.140754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73070397     iterations=     9 aa     0.383366         1.19960        -1.95091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50097803     iterations=    10 aa     0.132943        -3.18310        0.815528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67533730     iterations=    12 aa     -1.97894        -2.50592       -0.402277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42740951     iterations=     7 aa      1.94258        0.897485        -1.29987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42467862     iterations=    12 aa    -0.493243        -1.65116       -0.369573    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76005265     iterations=    10 aa     0.993257       -0.121349         1.38933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66273180     iterations=    11 aa    -0.246997       -0.771267        0.351531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34056271     iterations=    17 aa      2.14370         1.25472        0.874672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27464239     iterations=     7 aa      1.61026        0.735756E-01    -1.53829    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33476451     iterations=    16 aa    -0.699339         2.15425         2.13778    
guidesymopt> BEST orientation guidesym value     -20.76005265     for aa    -0.9833875622E-01    -1.006676248        -1.467404564     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8849010     RMS=    0.7260777809E-02
guidesymcheck> mean and sd:         0.4537399764        0.2777736147 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4598238322        0.3005703645 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.4078835362        1.6902116322       -3.5113219997
      39        1.4508385039        2.6033529849       -3.5702539408
guidesymcheck> suggest replacing atom       39 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49984 E=     -120.8900812004 steps=  115 RMS= 0.56581E-02                               t=     3024.9
guidesymcheck> suggest replacing atom        7 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      49985 E=     -119.7135760961 steps=   72 RMS= 0.66223E-02                               t=     3024.9
guidesymcheck> new minimum improves the energy from     -120.8849010     to     -120.8900812    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49986 E=    -120.358574251642     steps=   96 RMS= 0.77729E-02 Markov E=    -120.890081200352     t=     3025.0
guidesymopt> initial guidesym value for identity orientation=    -20.09936252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02616339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72451695     iterations=    10 aa    -0.376199        0.988356       -0.743786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47988041     iterations=     8 aa     -1.89472       -0.816034        -1.60621    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02616339     iterations=    12 aa     0.803819        -1.44395        -3.02679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65817326     iterations=    10 aa     -1.34948         1.74644       -0.447132E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67010418     iterations=    12 aa    -0.910959E-01     2.18629        0.799612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18055855     iterations=     9 aa      2.10411        0.616687       -0.140285E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20923605     iterations=    10 aa     0.311288         1.62571         2.07775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56863905     iterations=    10 aa     -1.49270         1.41902        0.150145E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51863737     iterations=     8 aa    -0.769077        0.711244       -0.387167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65817326     iterations=    14 aa     0.650336E-01     2.32609       -0.779749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47861470     iterations=    11 aa     0.398261       -0.445188       -0.474914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72451695     iterations=    13 aa     -1.31383        -2.17119        -1.39099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40879943     iterations=     6 aa      2.17035       -0.553272E-01     1.30232    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02616339     iterations=     8 aa     0.390062        -2.38454         1.12730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08335189     iterations=    11 aa     -1.15329        0.750255       -0.264408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45490644     iterations=    13 aa      1.98602        0.796397        -1.34493    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02616339     iterations=     7 aa    -0.370813        -2.24600        0.811469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72451695     iterations=    12 aa     -1.15855       -0.857266         2.52190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18055855     iterations=     7 aa      2.21759       -0.188394       -0.426473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33931298     iterations=    10 aa      1.48218       -0.459958         1.05989    
guidesymopt> BEST orientation guidesym value     -21.02616339     for aa     0.3900616581        -2.384541027         1.127304758     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8900812     RMS=    0.7772857426E-02
guidesymcheck> mean and sd:         0.4447793981        0.3773562815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8166466541        1.8166466541       -3.4311458827
guidesymcheck> mean and sd:         0.4460717808        0.3693518104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49987 E=    -120.231950448140     steps=  110 RMS= 0.70716E-02 Markov E=    -120.890081200352     t=     3025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49988 E=    -120.629322571254     steps=   78 RMS= 0.65618E-02 Markov E=    -120.890081200352     t=     3025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49989 E=    -119.499193338890     steps=  127 RMS= 0.68894E-02 Markov E=    -120.890081200352     t=     3025.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49990 E=    -120.109364709721     steps=   82 RMS= 0.71675E-02 Markov E=    -120.890081200352     t=     3025.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49991 E=    -120.969649395491     steps=  119 RMS= 0.62198E-02 Markov E=    -120.890081200352     t=     3025.3
guidesymopt> initial guidesym value for identity orientation=    -19.99412037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01821288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48009486     iterations=     8 aa      1.38304        0.866972        -1.60518    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39890830     iterations=    11 aa      2.34595         1.86842        0.310441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60991527     iterations=    12 aa      1.83875         1.48054       -0.385849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36989086     iterations=    11 aa     -1.07062         1.66496        0.994343    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01821288     iterations=    20 aa    -0.938016E-01     1.14163         1.75879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36989086     iterations=     8 aa      1.65699       -0.553207         2.29433    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56805304     iterations=    13 aa     0.123089        -1.12616         1.34261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39890830     iterations=    16 aa    -0.489407E-01    0.289103        -2.10046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59801377     iterations=     9 aa    -0.790100        0.472923        0.383913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23830066     iterations=    10 aa     -1.68189        -2.38261        0.301597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06023338     iterations=     9 aa     -1.06312        -1.45793         2.13303    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01821288     iterations=    10 aa     -2.17614         1.22860        -1.24970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97836843     iterations=    15 aa     -2.64952       -0.762044       -0.698501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24835352     iterations=    13 aa      2.22666        0.456994         1.73532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24977818     iterations=     7 aa      1.15800        -1.04497        -1.00499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42548562     iterations=    10 aa      1.58322       -0.865433       -0.685879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60991527     iterations=    14 aa    -0.258527       -0.775906        0.343842    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01821288     iterations=    17 aa     -1.04781        -1.92320        0.446324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48862603     iterations=    12 aa      1.85142         1.99177        -1.36891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30948165     iterations=     5 aa     0.684112         2.16798        0.682016    
guidesymopt> BEST orientation guidesym value     -21.01821288     for aa     -2.176141198         1.228600802        -1.249701340     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9696494     RMS=    0.6219769662E-02
guidesymcheck> mean and sd:         0.4237807648        0.3799220813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.0736354802        2.0736354802       -3.3459031603
guidesymcheck> mean and sd:         0.4299918098        0.3713633152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49992 E=    -119.077315099270     steps=  143 RMS= 0.76206E-02 Markov E=    -120.969649395491     t=     3025.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49993 E=    -120.969894278829     steps=   82 RMS= 0.52614E-02 Markov E=    -120.969649395491     t=     3025.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49994 E=    -120.376922445978     steps=   98 RMS= 0.72463E-02 Markov E=    -120.969894278829     t=     3025.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49995 E=    -120.967667707505     steps=   75 RMS= 0.70070E-02 Markov E=    -120.969894278829     t=     3025.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49996 E=    -120.172412511884     steps=   87 RMS= 0.77013E-02 Markov E=    -120.967667707505     t=     3025.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49997 E=    -120.344455024799     steps=  122 RMS= 0.75015E-02 Markov E=    -120.967667707505     t=     3025.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49998 E=    -120.545557224112     steps=  146 RMS= 0.78823E-02 Markov E=    -120.967667707505     t=     3025.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      49999 E=    -120.072940428638     steps=  182 RMS= 0.79581E-02 Markov E=    -120.967667707505     t=     3025.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50000 E=    -120.747891191712     steps=   60 RMS= 0.71160E-02 Markov E=    -120.967667707505     t=     3025.9
guidesymopt> initial guidesym value for identity orientation=    -19.99605891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55768605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48651869     iterations=    10 aa      1.05660        -2.79567       -0.234440    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99163203     iterations=    11 aa      1.09803       -0.343824        -1.78038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36854583     iterations=    11 aa     0.526455        0.123013         1.11871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48651869     iterations=    12 aa    -0.213049       -0.115847         1.75414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55643709     iterations=    16 aa     0.863187         1.93245        0.613068E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62901992     iterations=    11 aa     0.240532        -1.16205        -1.00735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30923349     iterations=     9 aa     -1.80306       -0.132326        0.938035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62901992     iterations=    12 aa      1.54024         2.00827        -1.58693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02089372     iterations=     7 aa      1.01226        -1.99448        0.234727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14818901     iterations=     7 aa     -2.78068       -0.662117        0.858899E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57214410     iterations=    14 aa    -0.605522         2.38142        0.732636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15719851     iterations=    10 aa      1.07825       -0.990151        0.369118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27774424     iterations=    10 aa      1.13185         1.51497       -0.822855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62901992     iterations=    16 aa     0.432834        -1.07168       -0.690403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55139319     iterations=    16 aa     0.478143        -1.23361         2.34963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44373471     iterations=     9 aa      2.47791       -0.266376         1.90340    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99163203     iterations=    17 aa      1.09559       -0.263423        -1.66112    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57214410     iterations=    13 aa     -1.04415        0.255007        -2.40351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55139319     iterations=    16 aa      1.91331        -1.76230        -1.38868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27686194     iterations=    17 aa      1.60210       -0.989493        -1.33963    
guidesymopt> BEST orientation guidesym value     -20.99163203     for aa      1.098027035       -0.3438241667        -1.780380884     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7478912     RMS=    0.7115965837E-02
guidesymcheck> mean and sd:         0.4020767609        0.3521254279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4861352841        1.4861352841       -3.4006036180
guidesymcheck> mean and sd:         0.4133874633        0.3788192915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.0879087418        2.2240949702       -3.2856123097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50001 E=    -121.222128546727     steps=   96 RMS= 0.73749E-02 Markov E=    -120.747891191712     t=     3026.0
guidesymopt> initial guidesym value for identity orientation=    -20.09525952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80598801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45975905     iterations=    11 aa     -2.00387         1.82519       -0.188828    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30055026     iterations=     9 aa      1.53296        0.546311         1.43634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80598801     iterations=    18 aa    -0.475978       -0.882866        -2.57513    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80598801     iterations=     8 aa     -1.01096         2.23648       -0.406735    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03911387     iterations=    12 aa    -0.446086E-01     1.15731         1.69099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18892515     iterations=     7 aa     -1.92489         2.23585        0.150686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68809272     iterations=    11 aa    -0.498161         3.15106        0.305287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45975905     iterations=    15 aa     -1.18424         2.50680       -0.406680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52845260     iterations=    19 aa     -1.49556         2.30439         1.37901    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03911387     iterations=    12 aa     -2.25219        0.699974        -1.07630    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03911387     iterations=    12 aa     0.114530        -2.34231         1.04923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05364847     iterations=     8 aa      2.22948        0.511360        0.212570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57676094     iterations=     7 aa     -1.13012        -1.47147       -0.787138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05364847     iterations=     7 aa    -0.303561        -1.08989         2.35093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45975905     iterations=     6 aa     0.869671         2.87902       -0.676590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06412609     iterations=     7 aa      1.13156        -1.94446        0.330079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80598801     iterations=    16 aa     -2.02779        -2.04596         1.09518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68772285     iterations=    11 aa     0.275589        -1.18884       -0.730975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80598801     iterations=    12 aa     0.817986        0.395491         2.17098    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03911387     iterations=    31 aa     -1.58507        -1.42950        0.712011E-01
guidesymopt> BEST orientation guidesym value     -21.03911387     for aa    -0.4460863312E-01     1.157313282         1.690991017     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2221285     RMS=    0.7374888792E-02
guidesymcheck> mean and sd:         0.4175744995        0.3696637302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8360720529        1.8360720529       -3.1782109696
guidesymcheck> mean and sd:         0.4270064150        0.3630392726 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50002 E=    -121.220806932717     steps=   49 RMS= 0.79993E-02 Markov E=    -121.222128546727     t=     3026.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50003 E=    -121.378103702364     steps=   69 RMS= 0.64833E-02 Markov E=    -121.220806932717     t=     3026.1
guidesymopt> initial guidesym value for identity orientation=    -20.09955131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59472594    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80896007     iterations=    11 aa     0.666510       -0.654050        0.196675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90136114     iterations=    14 aa      1.09686       -0.267829        -1.65441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65186356     iterations=     9 aa      2.39475        0.646514        0.909252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32673838     iterations=    13 aa     -1.24681        -2.49998         1.00667    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53652861     iterations=     8 aa    -0.954097       -0.739622E-01    -1.90189    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65186356     iterations=    24 aa    -0.952479       -0.271966         1.76215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24640013     iterations=     8 aa     0.586259        0.629952         1.32889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80896007     iterations=    11 aa     -2.24537        0.525573        0.704067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29585726     iterations=    10 aa     -1.34858         1.09880        0.415171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80896007     iterations=    11 aa     0.899497       -0.361973        0.923255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32673838     iterations=    12 aa     0.705203        0.251085         1.06169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25651757     iterations=     7 aa      1.34312        -1.12770         1.77560    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90136114     iterations=    12 aa      1.04668        0.660544E-01    -1.11219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72161688     iterations=    14 aa     -2.40815       -0.142786       -0.864346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58167268     iterations=    11 aa    -0.969168        -1.53505       -0.676701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59472594     iterations=    14 aa    -0.210111       -0.274420E-01    0.637752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46330070     iterations=    11 aa    -0.783459        -1.50395         1.79883    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90136114     iterations=     8 aa     0.966787        -1.06834        -2.66543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46883923     iterations=     9 aa     0.723195        -1.31291         2.40438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19675560     iterations=     9 aa     -2.17489        0.373005        -1.59948    
guidesymopt> BEST orientation guidesym value     -20.90136114     for aa      1.096862196       -0.2678294617        -1.654407598     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3781037     RMS=    0.6483260134E-02
guidesymcheck> mean and sd:         0.4124698274        0.3192576590 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.3929671152        1.3929671152       -3.4605997318
      32        1.5455901748        1.5455901748       -3.4388860864
guidesymcheck> suggest replacing atom       32 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50004 E=     -120.4460592501 steps=   74 RMS= 0.74977E-02                               t=     3026.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50005 E=     -120.3527930582 steps=   64 RMS= 0.73230E-02                               t=     3026.2
guidesymcheck> mean and sd:         0.4349546494        0.3563150706 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.5485666294        1.8512257189       -3.2820045839
      40        1.5873183802        2.6085244842       -3.3060509372
guidesymcheck> suggest replacing atom       40 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50006 E=     -121.2757993685 steps=   93 RMS= 0.60110E-02                               t=     3026.3
guidesymcheck> suggest replacing atom       43 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50007 E=     -119.8594466301 steps=   80 RMS= 0.79061E-02                               t=     3026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50008 E=    -119.914769231296     steps=   90 RMS= 0.72094E-02 Markov E=    -121.378103702364     t=     3026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50009 E=    -119.264450396502     steps=  138 RMS= 0.76951E-02 Markov E=    -121.378103702364     t=     3026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50010 E=    -120.625072650574     steps=   80 RMS= 0.73954E-02 Markov E=    -121.378103702364     t=     3026.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50011 E=    -120.167328616249     steps=  170 RMS= 0.70734E-02 Markov E=    -121.378103702364     t=     3026.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50012 E=    -121.208144086975     steps=   53 RMS= 0.71245E-02 Markov E=    -121.378103702364     t=     3026.6
guidesymopt> initial guidesym value for identity orientation=    -20.05203925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00174225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45284812     iterations=    16 aa    -0.954836         1.69954        -1.62220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17851549     iterations=    12 aa     0.373410        0.208426         2.97539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19249583     iterations=     8 aa     -2.22172        0.686252        -1.76212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21315215     iterations=    19 aa      1.86382       -0.506642       -0.778257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49478817     iterations=    17 aa      1.72845        0.281433        0.283231    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00174225     iterations=    10 aa     -1.53530        -1.53638        0.140762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19249583     iterations=    11 aa     -2.21180        0.521592        -1.69633    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00174225     iterations=     9 aa     0.909431        -2.38983         1.29228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40496109     iterations=     7 aa     0.389307        -1.17230         1.72155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73200246     iterations=    12 aa     0.142144        -2.33307       -0.916689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40496109     iterations=    22 aa     -1.23938        0.708914E-01    -1.74882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30149863     iterations=     7 aa    -0.589920       -0.271101         2.37415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73200246     iterations=    15 aa    -0.667524        0.706043       -0.266752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11138973     iterations=    16 aa      1.91064        0.240265         2.33282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44363693     iterations=    17 aa      2.15192        -1.15499        -1.15730    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07142092     iterations=    10 aa     -2.55170        0.624850         1.52871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02981074     iterations=    16 aa      1.78275         1.44374         1.91750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44363693     iterations=    12 aa     -1.05765        0.134836        -1.32288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53829160     iterations=     8 aa      1.95845       -0.863379         1.68125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09808772     iterations=     9 aa     -1.49995        0.654210        -1.25463    
guidesymopt> BEST orientation guidesym value     -21.00174225     for aa     -1.535302562        -1.536378687        0.1407615043     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2081441     RMS=    0.7124463504E-02
guidesymcheck> mean and sd:         0.4150689749        0.3529587999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5717058108        1.5717058108       -3.5762864445
guidesymcheck> mean and sd:         0.3842544156        0.2992422972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5892416127        1.9668340663       -3.5583403694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50013 E=    -119.224549258850     steps=   93 RMS= 0.77570E-02 Markov E=    -121.208144086975     t=     3026.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50014 E=    -119.952658462450     steps=  168 RMS= 0.75102E-02 Markov E=    -121.208144086975     t=     3026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50015 E=    -121.209292824699     steps=   60 RMS= 0.54453E-02 Markov E=    -121.208144086975     t=     3026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50016 E=    -121.207252916942     steps=   81 RMS= 0.72634E-02 Markov E=    -121.209292824699     t=     3026.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50017 E=    -121.378600970681     steps=   99 RMS= 0.59497E-02 Markov E=    -121.207252916942     t=     3026.9
guidesymopt> initial guidesym value for identity orientation=    -20.22168924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52448513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61575234     iterations=    12 aa      1.30886         1.38654         1.24199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58117691     iterations=    14 aa     0.638761         2.34378        -1.00717    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97692334     iterations=     9 aa    -0.794882         1.16743         2.67370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40280608     iterations=    11 aa    -0.656602        -2.80953       -0.226758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41733296     iterations=    10 aa      1.43348        0.785980        -1.61791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28500272     iterations=    12 aa     0.205363        -1.72778         2.34347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58117691     iterations=    13 aa     0.601024       -0.710580       -0.615570E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97692334     iterations=    11 aa     0.104041        -2.38032         1.02156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18231228     iterations=    10 aa    -0.608033        0.891414        -1.43770    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43485893     iterations=    20 aa    -0.464221       -0.593066        0.128200E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58117691     iterations=    10 aa     0.633796       -0.681884        0.805901E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96761455     iterations=    11 aa    -0.698715        -2.34282        -1.19804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26933109     iterations=    12 aa     0.305451       -0.263233        -1.75003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96761455     iterations=    14 aa      1.61975        -1.40605        0.292836E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32805293     iterations=    11 aa      1.35588       -0.668906         1.54039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32805293     iterations=     9 aa     0.932593        -1.03251        0.925114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34105191     iterations=     7 aa     0.544990         2.56738       -0.310338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52448513     iterations=    11 aa    -0.262223        -3.09945       -0.362356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30058823     iterations=    21 aa      1.24298        -1.93846         1.05239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58121470     iterations=    11 aa     -2.05207         1.03876        0.242289    
guidesymopt> BEST orientation guidesym value     -20.97692334     for aa    -0.7948817072         1.167429601         2.673696778     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3786010     RMS=    0.5949664305E-02
guidesymcheck> mean and sd:         0.4043913748        0.2877225992 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3422167606        1.3422167606       -3.4444908253
guidesymcheck> mean and sd:         0.3989932838        0.2697492372 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50018 E=    -119.817213669410     steps=   85 RMS= 0.53821E-02 Markov E=    -121.378600970681     t=     3027.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50019 E=    -119.713496051678     steps=  129 RMS= 0.71231E-02 Markov E=    -121.378600970681     t=     3027.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50020 E=    -120.269916931358     steps=   78 RMS= 0.63827E-02 Markov E=    -121.378600970681     t=     3027.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50021 E=    -120.592749848195     steps=  101 RMS= 0.59985E-02 Markov E=    -121.378600970681     t=     3027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50022 E=    -119.814647749054     steps=   77 RMS= 0.68240E-02 Markov E=    -121.378600970681     t=     3027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50023 E=    -121.241149085640     steps=   64 RMS= 0.66059E-02 Markov E=    -121.378600970681     t=     3027.3
guidesymopt> initial guidesym value for identity orientation=    -20.06705152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88534946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29056049     iterations=    10 aa     0.119156        -1.12430         1.45334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26090566     iterations=    17 aa    -0.746163        -1.47897       -0.900539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10484913     iterations=     8 aa      1.56566         1.82431         1.14985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17667108     iterations=    17 aa      1.43291         1.52731         1.61699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43545325     iterations=    17 aa     0.972241        -1.12799         2.92191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52548812     iterations=     7 aa      2.80573        0.756857        0.120473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38447703     iterations=    12 aa    -0.512794        -1.03240        -2.45504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14434662     iterations=     9 aa      1.84212        -1.19697         2.10572    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88534946     iterations=    12 aa     -2.22927       -0.226290       -0.611698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04312709     iterations=    13 aa    -0.844757        0.237369       -0.546709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26090566     iterations=    16 aa     -1.83179        0.503239         1.78141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86339934     iterations=    11 aa      1.51519        -1.51656       -0.565824E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25220244     iterations=    13 aa    -0.184944        -1.03826       -0.785343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26090566     iterations=    18 aa     -1.38807        -1.16117        -1.49545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16199899     iterations=    11 aa    -0.195099        -3.02018        0.488832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86339934     iterations=    23 aa    -0.541357        0.852085       -0.489180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38371240     iterations=    12 aa      1.66504         1.71062       -0.115615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31430159     iterations=    12 aa    -0.148842E-02     1.41072        0.122545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21039923     iterations=     8 aa     0.911764        0.580267        -1.18319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17256126     iterations=     7 aa     0.145964        -1.72389         2.24832    
guidesymopt> BEST orientation guidesym value     -20.88534946     for aa     -2.229266455       -0.2262902100       -0.6116978018     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2411491     RMS=    0.6605911705E-02
guidesymcheck> mean and sd:         0.4028332083        0.2974046978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4318180821        1.4318180821       -3.4641831100
guidesymcheck> mean and sd:         0.3858481116        0.2752707064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.2427609476        1.6447517986       -3.3496609103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50024 E=    -120.634808902218     steps=  138 RMS= 0.68827E-02 Markov E=    -121.241149085640     t=     3027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50025 E=    -120.691977097991     steps=   92 RMS= 0.64918E-02 Markov E=    -121.241149085640     t=     3027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50026 E=    -121.040854752624     steps=   85 RMS= 0.72503E-02 Markov E=    -121.241149085640     t=     3027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50027 E=    -120.469979030731     steps=   84 RMS= 0.56353E-02 Markov E=    -121.241149085640     t=     3027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50028 E=    -121.198599727768     steps=   71 RMS= 0.67170E-02 Markov E=    -121.241149085640     t=     3027.6
guidesymopt> initial guidesym value for identity orientation=    -20.04313354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68160816    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73331861     iterations=    10 aa     0.678116        0.681232        0.239858    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24666011     iterations=    14 aa     0.724652        -1.68205        0.662749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68160816     iterations=    16 aa      2.27693       -0.987641E-01    0.811045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24666011     iterations=    10 aa     0.982661         1.07379        -1.13753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68160816     iterations=    11 aa     -1.10991       -0.717272         2.40094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03667141     iterations=    23 aa     -1.45819         2.61966         1.08276    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34960313     iterations=    16 aa      2.87966       -0.691867        0.445607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99119953     iterations=    10 aa     0.155276         1.51617        0.674434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32473709     iterations=    18 aa     -2.21107        0.785368        0.361189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99848091     iterations=     8 aa      1.11542         2.56216       -0.675601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24666011     iterations=    14 aa     -1.98684        0.861945E-01     2.46014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22253045     iterations=     8 aa     0.983943         2.07489        0.508285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07990270     iterations=    14 aa    -0.430452       -0.506782        -1.83228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22184663     iterations=    23 aa     0.551357E-01    -2.10840         2.48334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22184663     iterations=    12 aa     -1.29159       -0.694015        0.895092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22253045     iterations=    16 aa      1.55969        -2.44042        -1.38788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98448722     iterations=    15 aa    -0.496338        -2.22605         1.96595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96436764     iterations=    14 aa     -1.00006        0.849496         2.16780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07990270     iterations=    13 aa     0.868644E-01   -0.566446       -0.173582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04231455     iterations=    10 aa     0.908601         1.82340         1.13868    
guidesymopt> BEST orientation guidesym value     -20.73331861     for aa     0.6781164150        0.6812317013        0.2398578201     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1985997     RMS=    0.6717046594E-02
guidesymcheck> mean and sd:         0.4746885637        0.5419778706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        3.7861929846        3.7861929846       -2.9270321428
guidesymcheck> mean and sd:         0.4274249155        0.3198984726 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4340696693        1.6668242698       -3.7615182373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50029 E=    -120.810911912827     steps=  103 RMS= 0.63480E-02 Markov E=    -121.198599727768     t=     3027.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50030 E=    -121.177290205789     steps=   86 RMS= 0.79793E-02 Markov E=    -121.198599727768     t=     3027.7
guidesymopt> initial guidesym value for identity orientation=    -20.02084314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75679392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38055393     iterations=    14 aa    -0.102815E-01     2.22853       -0.830864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27286814     iterations=    13 aa      2.29683        0.150496       -0.621653    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75679392     iterations=    23 aa     -1.09256       -0.853378E-01     1.53058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27247737     iterations=    14 aa      1.65303       -0.497239       -0.354585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33535213     iterations=     7 aa     -1.90890         1.28449        0.111582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05627686     iterations=     8 aa    -0.684286         1.33358        -1.27621    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80532728     iterations=     9 aa    -0.438604E-01     1.09772         1.75309    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07409583     iterations=    12 aa     0.128764        0.845945        0.257718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30906645     iterations=    10 aa      2.85144        0.398989       -0.367341E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31674799     iterations=     7 aa    -0.412319       -0.655631        0.153962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75679392     iterations=    12 aa     -1.06764       -0.894022         2.59510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75679392     iterations=    13 aa     -2.08147        -1.91359        -1.50459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75545692     iterations=     8 aa     -1.54634        -1.25896         1.68206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31352390     iterations=     8 aa     -1.05201         1.06485         1.39238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38055393     iterations=    15 aa     0.518276       -0.900658       -0.361392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35215220     iterations=    11 aa     0.118516        0.336125        -1.15754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75679392     iterations=    17 aa    -0.959280        0.317188        0.812057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27247737     iterations=    11 aa    -0.738239        -1.59224         1.87959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08249488     iterations=    14 aa    -0.939809       -0.187618       -0.234194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20602738     iterations=     7 aa    -0.867072        -1.78011         1.48162    
guidesymopt> BEST orientation guidesym value     -20.80532728     for aa    -0.4386037830E-01     1.097721255         1.753087783     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1772902     RMS=    0.7979270615E-02
guidesymcheck> mean and sd:         0.4457409821        0.4728938681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        3.2131025650        3.2131025650       -2.9482862012
guidesymcheck> mean and sd:         0.4236869392        0.3262440000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4278094096        1.7009224409       -3.7649305499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50031 E=    -121.177532108293     steps=   76 RMS= 0.74505E-02 Markov E=    -121.177290205789     t=     3027.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50032 E=    -120.020119032575     steps=   95 RMS= 0.79701E-02 Markov E=    -121.177532108293     t=     3027.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50033 E=    -119.887944335269     steps=   58 RMS= 0.57163E-02 Markov E=    -121.177532108293     t=     3027.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50034 E=    -121.172038312056     steps=   69 RMS= 0.76353E-02 Markov E=    -121.177532108293     t=     3027.9
guidesymopt> initial guidesym value for identity orientation=    -19.95022460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91898959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67358766     iterations=    20 aa     0.460697         1.15057        -2.13255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96562169     iterations=    11 aa     0.252350       -0.907247E-01   -0.607266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23366933     iterations=    14 aa      1.40904         1.54726        0.178442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21414026     iterations=    11 aa     0.302064        -1.15002         1.76803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95612670     iterations=     8 aa     -2.02146         1.77725       -0.246315    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98765465     iterations=     6 aa     -2.13046        -1.58378       -0.967115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16680540     iterations=     7 aa    -0.324412         1.04966         1.14598    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91898959     iterations=    11 aa      2.54023        -1.75879         1.50170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28971252     iterations=     9 aa     -2.10737        -2.03945       -0.442840    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91898959     iterations=    11 aa    -0.575426        -2.22556        0.740608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67358766     iterations=    13 aa      1.73647        -1.28050        0.151836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26288920     iterations=    10 aa      2.71209        0.884043       -0.235197E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26288920     iterations=    13 aa    -0.140896        -3.22638       -0.430612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16680540     iterations=     9 aa    -0.327135        -2.09136        0.212980    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91898959     iterations=    10 aa     0.782421        0.535944       -0.708851E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21727489     iterations=     9 aa     -1.24479         1.23971         1.31462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67358766     iterations=    13 aa     0.449129E-02     1.09549        -1.47128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27541859     iterations=    10 aa     0.928124       -0.338194E-01     1.25773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28550419     iterations=    14 aa      1.66823        -1.52268        0.409224    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91898959     iterations=    11 aa     -2.16530       -0.530455       -0.444068    
guidesymopt> BEST orientation guidesym value     -20.91898959     for aa     -2.165299670       -0.5304547578       -0.4440678704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1720383     RMS=    0.7635342209E-02
guidesymcheck> mean and sd:         0.3957323924        0.2894790523 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3835097466        0.2880456109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5291852098        1.8470003675       -3.2432038166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50035 E=    -120.698852435924     steps=  156 RMS= 0.67914E-02 Markov E=    -121.172038312056     t=     3028.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50036 E=    -121.224103242181     steps=   84 RMS= 0.75525E-02 Markov E=    -121.172038312056     t=     3028.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.96526980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86630009    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86630009     iterations=    11 aa     0.269333        -2.43165         1.09102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22924300     iterations=    14 aa     -1.50899       -0.921321        -1.46633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22924300     iterations=    13 aa    -0.194554         1.58061        0.292945    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86630009     iterations=    23 aa    -0.739144         1.16963         2.67875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77168614     iterations=    14 aa     0.458751        -2.17649       -0.685603    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86630009     iterations=    11 aa     -2.29385        0.106963       -0.745201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07756387     iterations=     9 aa     -1.15119       -0.644771        0.424767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08309721     iterations=     8 aa     -1.39665       -0.425541         1.00879    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86630009     iterations=    11 aa     0.180539         1.02762         1.39821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21416447     iterations=    11 aa     0.402338         2.16467        0.837928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30749840     iterations=     8 aa      1.36592        -1.22175        -1.00140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08104579     iterations=    10 aa    -0.993622        0.168281        0.521685E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94467464     iterations=     9 aa     -1.05388       -0.567662        -1.67981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07756387     iterations=     9 aa     0.145830         2.21980         1.61404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21416447     iterations=    20 aa      2.03446        0.594574       -0.474841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19349823     iterations=    23 aa    -0.275307        0.224426E-01    -2.62946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30749840     iterations=    11 aa     -1.25559       -0.819088         1.01156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25607770     iterations=    12 aa      2.51280       -0.925975        -1.09049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39068901     iterations=    12 aa     -1.54455         1.44452        0.112578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97222044     iterations=     6 aa      1.37912        -2.58459        -1.08325    
guidesymopt> BEST orientation guidesym value     -20.86630009     for aa     -1.503191336        -1.603120774        0.2057657988     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2241032     RMS=    0.7552491915E-02
guidesymcheck> mean and sd:         0.3984414084        0.2956242007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4717396516        1.4717396516       -3.3650269066
guidesymcheck> mean and sd:         0.3894293754        0.2947899106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5739536552        2.0160930279       -2.8792975601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50037 E=    -120.856557532238     steps=   64 RMS= 0.64375E-02 Markov E=    -121.224103242181     t=     3028.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50038 E=    -120.116126947799     steps=  111 RMS= 0.74171E-02 Markov E=    -121.224103242181     t=     3028.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50039 E=    -121.223393614514     steps=   63 RMS= 0.71260E-02 Markov E=    -121.224103242181     t=     3028.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50040 E=    -121.231059667537     steps=   54 RMS= 0.72913E-02 Markov E=    -121.223393614514     t=     3028.3
guidesymopt> initial guidesym value for identity orientation=    -19.90554653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79343277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99522357     iterations=    24 aa     -1.01168        0.807302        0.155938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62731306     iterations=    17 aa     0.805474       -0.646549        0.334686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38517130     iterations=     9 aa      1.03714        -1.29061         1.17014    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79343277     iterations=     9 aa    -0.571297E-01     1.11351         1.88098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07865622     iterations=     9 aa    -0.350786E-01    0.369080       -0.270138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38198136     iterations=    12 aa      2.11906        0.542678       -0.415576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10224338     iterations=    11 aa     -1.78089         1.92519        0.405401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28241455     iterations=    12 aa     -2.42801         2.13580        0.433424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28241455     iterations=     7 aa    -0.146144       -0.279370         1.32468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97101930     iterations=     6 aa     -1.96171        0.379814        -1.81397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28241455     iterations=    10 aa    -0.271063       -0.110153       -0.703502E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04161534     iterations=    12 aa      1.16935        0.742209       -0.757029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62731306     iterations=    10 aa      1.21212        0.730642         2.47280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28241455     iterations=    14 aa      2.58562         1.19660        0.504605E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28381642     iterations=    11 aa     -1.01617         1.78256        -1.61248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95719926     iterations=     7 aa    -0.565741       -0.413436        0.380422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65765797     iterations=    12 aa      1.17000         1.04771        -2.85764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44609295     iterations=    17 aa     0.468609         2.09791        0.624055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10224338     iterations=    10 aa      2.18463         1.73115       -0.732814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65765797     iterations=     8 aa     -2.31665        -1.73390        -1.56745    
guidesymopt> BEST orientation guidesym value     -20.79343277     for aa     -2.264463699       -0.1199073842       -0.5920953963     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2310597     RMS=    0.7291310112E-02
guidesymcheck> mean and sd:         0.4241465966        0.2956087946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5309947465        1.5309947465       -3.4446084532
guidesymcheck> mean and sd:         0.4066319433        0.2650380736 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2234702170        1.7397448518       -3.5640432797
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50041 E=    -121.223498134457     steps=   56 RMS= 0.71050E-02 Markov E=    -121.231059667537     t=     3028.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50042 E=    -121.241691051708     steps=   57 RMS= 0.75041E-02 Markov E=    -121.231059667537     t=     3028.4
guidesymopt> initial guidesym value for identity orientation=    -19.90235252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79505026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46339988     iterations=    12 aa     0.106387         1.39284        0.218230E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07407603     iterations=     7 aa      1.88936        -1.42940         1.87188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16186357     iterations=     6 aa     0.448268E-01   -0.912569         1.08290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64625465     iterations=    11 aa     -2.18147        0.409178        0.778746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04671378     iterations=    12 aa     0.359548        -2.17327        0.581901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66603598     iterations=    17 aa     -1.10542       -0.251511E-01     1.45129    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79505026     iterations=    17 aa     0.611521        -2.48533         1.21595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28699144     iterations=    14 aa    -0.199903       -0.220505        0.718099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30829885     iterations=    14 aa     0.379926       -0.989585        0.192807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26858665     iterations=     9 aa     -2.33059        -1.37667        -1.36723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66603598     iterations=    12 aa      2.25203       -0.157890        0.800322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64625465     iterations=    12 aa    -0.690039         2.03520       -0.457320    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79505026     iterations=    16 aa     0.359731        0.925178         1.12821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28699144     iterations=    18 aa     -3.02871         1.32189        0.374818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26858665     iterations=     7 aa      1.25452        0.608486        -2.73835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28699144     iterations=    20 aa      1.01397        -2.98291       -0.457170    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79505026     iterations=    10 aa    -0.899978        -2.09641        0.628705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28699144     iterations=    15 aa     -1.16273         2.85630        0.450571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46490609     iterations=    27 aa      1.73663        -2.30863        -1.65195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30378951     iterations=    11 aa     -1.65300       -0.435720        0.220435    
guidesymopt> BEST orientation guidesym value     -20.79505026     for aa     0.6115214011        -2.485328078         1.215946351     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2416911     RMS=    0.7504067742E-02
guidesymcheck> mean and sd:         0.4246415384        0.2944511134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5650366953        1.5650366953       -3.4512545110
guidesymcheck> mean and sd:         0.4057023903        0.2591901423 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50043 E=    -121.241966530729     steps=   66 RMS= 0.56012E-02 Markov E=    -121.241691051708     t=     3028.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50044 E=    -121.273182639299     steps=   87 RMS= 0.72962E-02 Markov E=    -121.241966530729     t=     3028.5
guidesymopt> initial guidesym value for identity orientation=    -19.97461780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77709189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39484558     iterations=    22 aa      2.28468       -0.162998        -1.05387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75393423     iterations=    15 aa      2.59931        -1.79836         1.42342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75393423     iterations=    10 aa     -2.26683       -0.291389       -0.489934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26812529     iterations=    28 aa     -2.53350         1.90004        0.348366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72638676     iterations=    15 aa     -2.18545        0.360881        0.806022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13514088     iterations=    10 aa     -1.69776        -2.23143         1.06696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72638676     iterations=    21 aa     0.762431       -0.706833        0.194140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75393423     iterations=    32 aa      1.27325        -2.43530         1.32530    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77709189     iterations=    16 aa      1.37795        0.908757        -3.08276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26812529     iterations=     6 aa      2.39726         1.66613       -0.391882E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06346633     iterations=     8 aa     0.146313       -0.539998        -2.02924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13683794     iterations=    10 aa    -0.933964       -0.503720         1.24564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12902627     iterations=     6 aa    -0.745093E-01   -0.286219        -3.02649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72638676     iterations=    12 aa    -0.687065         2.02519       -0.463563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26812529     iterations=    12 aa     0.987864E-01   -0.269364         2.37778    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77709189     iterations=    25 aa      1.74437        -1.30730        0.163832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47591853     iterations=     8 aa    -0.833705         1.21579         1.13749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75393423     iterations=    15 aa     0.830139        0.365716       -0.318010    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77709189     iterations=    11 aa     -1.11421       -0.568233         2.26854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96656309     iterations=    11 aa     -1.57642        0.678375        -1.23930    
guidesymopt> BEST orientation guidesym value     -20.77709189     for aa     -1.114208488       -0.5682330860         2.268536740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2731826     RMS=    0.7296212452E-02
guidesymcheck> mean and sd:         0.4542766596        0.3205280529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6648363173        1.6648363173       -3.6786753127
guidesymcheck> mean and sd:         0.4525854357        0.3359739106 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5845344474        1.7899091341       -2.6993795244
       5        1.7641975684        2.5150537128       -3.7716777631
guidesymcheck> suggest replacing atom        5 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50045 E=     -119.8483871664 steps=   56 RMS= 0.53132E-02                               t=     3028.6
guidesymcheck> suggest replacing atom       32 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50046 E=     -120.6273221565 steps=   38 RMS= 0.73083E-02                               t=     3028.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50047 E=    -120.662412174510     steps=   63 RMS= 0.66983E-02 Markov E=    -121.273182639299     t=     3028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50048 E=    -120.180830328860     steps=   63 RMS= 0.71985E-02 Markov E=    -121.273182639299     t=     3028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50049 E=    -121.273476858616     steps=   56 RMS= 0.74373E-02 Markov E=    -121.273182639299     t=     3028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50050 E=    -121.275048045545     steps=   78 RMS= 0.45311E-02 Markov E=    -121.273476858616     t=     3028.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50051 E=    -120.763538130725     steps=   63 RMS= 0.52927E-02 Markov E=    -121.275048045545     t=     3028.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50052 E=    -121.276368380487     steps=   65 RMS= 0.57042E-02 Markov E=    -121.275048045545     t=     3028.8
guidesymopt> initial guidesym value for identity orientation=    -19.95160370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83205045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32251577     iterations=    11 aa     -1.97354         1.11548        0.185507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31548155     iterations=    20 aa      1.34089       -0.661473       -0.889006    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83205045     iterations=    19 aa     0.974431         3.05519         1.53449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10948378     iterations=    11 aa     -1.14115         2.55349       -0.893648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31548155     iterations=    14 aa    -0.218769         2.35223        -2.05779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33759064     iterations=     8 aa    -0.533214       -0.546555       -0.334439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08255700     iterations=     9 aa     0.273568        0.617599         2.87539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08255700     iterations=     8 aa    -0.842734E-01   -0.636829        -2.69842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46770899     iterations=    11 aa      1.23290        0.530316         2.23221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46770899     iterations=     8 aa    -0.407886        -1.17046        -1.88045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34148688     iterations=     6 aa      1.47306         1.51433       -0.372756E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28892269     iterations=    12 aa     0.230435E-01   -0.372944         2.98517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15653860     iterations=    22 aa     -1.11349        -2.48457        -2.38096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34148688     iterations=    16 aa     -1.23539         2.17177         1.34400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28892269     iterations=     9 aa    -0.182193       -0.199257         1.39489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34328800     iterations=    14 aa    -0.359925         2.41054         1.14940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15653860     iterations=     9 aa    -0.321854         1.90909        -2.02023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89602287     iterations=    10 aa    -0.162216        -1.82999         1.61082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40938974     iterations=    10 aa    -0.182530        -1.74341       -0.327398E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28892269     iterations=     8 aa      1.09658        -2.85760       -0.371516    
guidesymopt> BEST orientation guidesym value     -20.83205045     for aa     0.9744307511         3.055187377         1.534492023     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2763684     RMS=    0.5704182323E-02
guidesymcheck> mean and sd:         0.4443836619        0.3303853618 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5001363094        1.5001363094       -3.7791303892
      32        1.7222331817        1.7222331817       -2.7029966242
guidesymcheck> suggest replacing atom       32 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50053 E=     -120.6262008982 steps=   41 RMS= 0.57672E-02                               t=     3028.9
guidesymcheck> suggest replacing atom        5 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50054 E=     -119.8729429117 steps=   57 RMS= 0.70371E-02                               t=     3028.9
guidesymcheck> mean and sd:         0.4403566616        0.3093739426 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50055 E=    -119.303519313598     steps=   81 RMS= 0.78341E-02 Markov E=    -121.276368380487     t=     3029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50056 E=    -120.228152147447     steps=   80 RMS= 0.73364E-02 Markov E=    -121.276368380487     t=     3029.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50057 E=    -121.272933700528     steps=   69 RMS= 0.75634E-02 Markov E=    -121.276368380487     t=     3029.1
guidesymopt> initial guidesym value for identity orientation=    -19.97060181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85379568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53102925     iterations=     9 aa    -0.548849         2.07063       -0.553614    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85379568     iterations=    12 aa     -1.08595       -0.834787E-01     1.53810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36566534     iterations=     9 aa      1.14803         1.76969        0.171762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30709655     iterations=    11 aa    -0.917521E-01    -1.09126         1.56259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09169714     iterations=     9 aa     -1.21591        0.536090       -0.131402    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85379568     iterations=    23 aa     0.382547         1.13249        -2.04435    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85379568     iterations=    17 aa      2.33949        0.516636         1.05496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30709655     iterations=     9 aa    -0.622881       -0.762404        0.470638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31946246     iterations=     7 aa     0.244551       -0.829355         1.70803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30647020     iterations=    12 aa     0.497259       -0.787804       -0.607748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10225322     iterations=     9 aa     -1.41768        -2.67577       -0.634612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77454234     iterations=    17 aa     0.732212E-02     1.07630         1.76865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29060081     iterations=    14 aa      2.01280        -2.20954       -0.323647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07409739     iterations=    12 aa    -0.411130E-01    -2.78929         1.19267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95879247     iterations=    12 aa     -1.21235        -1.82231        -1.10484    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85379568     iterations=     8 aa    -0.384785        0.921543       -0.750547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53102925     iterations=    12 aa     -1.70802        -2.38518         1.65357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77454234     iterations=    14 aa     0.392727E-01     1.06554         1.71477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77454234     iterations=    14 aa     0.338345E-01     1.06742         1.72403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28585339     iterations=    10 aa     -1.59460        0.888360       -0.851837    
guidesymopt> BEST orientation guidesym value     -20.85379568     for aa     -1.085950608       -0.8347867408E-01     1.538099212     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2729337     RMS=    0.7563406766E-02
guidesymcheck> mean and sd:         0.4324403066        0.3030075296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4528100511        1.4528100511       -3.6772731514
guidesymcheck> mean and sd:         0.4373235506        0.3378040618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8905922422        2.1377172743       -2.6952901762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50058 E=    -120.884404788933     steps=   83 RMS= 0.72477E-02 Markov E=    -121.272933700528     t=     3029.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50059 E=    -121.136461346563     steps=   58 RMS= 0.70877E-02 Markov E=    -121.272933700528     t=     3029.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50060 E=    -119.903534853531     steps=  175 RMS= 0.65971E-02 Markov E=    -121.272933700528     t=     3029.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50061 E=    -121.190768165817     steps=   83 RMS= 0.66485E-02 Markov E=    -121.272933700528     t=     3029.3
guidesymopt> initial guidesym value for identity orientation=    -19.85750305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82991809    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62547232     iterations=    12 aa     0.568747        -2.45496         1.10906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17781000     iterations=     9 aa     0.963648         1.74936         1.65560    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26061571     iterations=    12 aa    -0.573256       -0.853262        0.626718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10051984     iterations=    11 aa    -0.260616         2.58810       -0.326335    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82991809     iterations=    11 aa      2.29762        0.558463         1.03937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26061571     iterations=     9 aa     -1.02804        0.881400        -2.38916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37217376     iterations=    16 aa     -1.77782         1.14364        0.344481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10051984     iterations=    17 aa     0.247037       -0.520827       -0.184959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33300605     iterations=     7 aa      2.82538        0.535767        0.633882E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38497271     iterations=    11 aa    -0.114815         1.36713        0.269838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11263057     iterations=     9 aa     0.289618         1.54973        0.527146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25365405     iterations=     8 aa      1.51788        0.370648         2.67804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99641629     iterations=     6 aa    -0.921350       -0.621403         1.42637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96493244     iterations=     8 aa    -0.187998E-01    0.613179         3.01362    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82991809     iterations=     7 aa     -1.10904       -0.241156         1.68180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15691180     iterations=     9 aa    -0.966369        0.436507        -2.54903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37217376     iterations=     9 aa    -0.446953        -1.17545        -1.91860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97326773     iterations=     8 aa      2.05988         1.01962        -1.10896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35037535     iterations=    10 aa      1.28551        0.587208        0.656693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38497271     iterations=     9 aa      1.24434        0.887891        -1.43959    
guidesymopt> BEST orientation guidesym value     -20.82991809     for aa     -1.109040970       -0.2411561292         1.681802654     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1907682     RMS=    0.6648514644E-02
guidesymcheck> mean and sd:         0.4399197147        0.3114470385 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4191637241        0.3003591881 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5625261873        2.1276318877       -2.6754058800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50062 E=    -119.432081086081     steps=   93 RMS= 0.74691E-02 Markov E=    -121.190768165817     t=     3029.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50063 E=    -119.800860664401     steps=  142 RMS= 0.56194E-02 Markov E=    -121.190768165817     t=     3029.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50064 E=    -121.075142823543     steps=   58 RMS= 0.73065E-02 Markov E=    -121.190768165817     t=     3029.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50065 E=    -121.190475142654     steps=   72 RMS= 0.51970E-02 Markov E=    -121.190768165817     t=     3029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50066 E=    -121.190892532607     steps=   62 RMS= 0.63798E-02 Markov E=    -121.190475142654     t=     3029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50067 E=    -120.753322598090     steps=  164 RMS= 0.62203E-02 Markov E=    -121.190892532607     t=     3029.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50068 E=    -120.414042180220     steps=   95 RMS= 0.56830E-02 Markov E=    -121.190892532607     t=     3029.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50069 E=    -120.338816777331     steps=  118 RMS= 0.57067E-02 Markov E=    -121.190892532607     t=     3029.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50070 E=    -119.519046713029     steps=  121 RMS= 0.77797E-02 Markov E=    -121.190892532607     t=     3029.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50071 E=    -120.011895933546     steps=   90 RMS= 0.71741E-02 Markov E=    -121.190892532607     t=     3030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50072 E=    -121.190350437320     steps=   68 RMS= 0.66622E-02 Markov E=    -121.190892532607     t=     3030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50073 E=    -118.992845836442     steps=  131 RMS= 0.73104E-02 Markov E=    -121.190350437320     t=     3030.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50074 E=    -119.426147189857     steps=   80 RMS= 0.70463E-02 Markov E=    -121.190350437320     t=     3030.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50075 E=    -120.836155944173     steps=   69 RMS= 0.78363E-02 Markov E=    -121.190350437320     t=     3030.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50076 E=    -120.290520754237     steps=   78 RMS= 0.75206E-02 Markov E=    -121.190350437320     t=     3030.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50077 E=    -120.944392717910     steps=   61 RMS= 0.74324E-02 Markov E=    -121.190350437320     t=     3030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50078 E=    -120.164362052064     steps=   65 RMS= 0.71419E-02 Markov E=    -121.190350437320     t=     3030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50079 E=    -119.495640242832     steps=   79 RMS= 0.55580E-02 Markov E=    -121.190350437320     t=     3030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50080 E=    -120.159310266279     steps=   61 RMS= 0.78174E-02 Markov E=    -121.190350437320     t=     3030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50081 E=    -119.775222210383     steps=   59 RMS= 0.79017E-02 Markov E=    -121.190350437320     t=     3030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50082 E=    -121.190755087882     steps=   60 RMS= 0.64649E-02 Markov E=    -121.190350437320     t=     3030.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50083 E=    -121.190340067776     steps=   79 RMS= 0.64460E-02 Markov E=    -121.190755087882     t=     3030.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50084 E=    -120.025699495554     steps=   72 RMS= 0.74729E-02 Markov E=    -121.190340067776     t=     3030.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50085 E=    -120.695341846541     steps=  128 RMS= 0.57375E-02 Markov E=    -121.190340067776     t=     3030.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50086 E=    -121.255436134413     steps=   75 RMS= 0.67603E-02 Markov E=    -121.190340067776     t=     3030.7
guidesymopt> initial guidesym value for identity orientation=    -19.83650820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91441251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49679578     iterations=    12 aa     0.381369       -0.999347       -0.641492    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91441251     iterations=    22 aa     0.900083        0.314548       -0.496571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83946864     iterations=    11 aa     -1.06358       -0.872984         2.53571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31439474     iterations=    15 aa      2.19619        -2.12449       -0.454543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21109175     iterations=     8 aa    -0.748188        -1.20896        -1.24816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49679578     iterations=     6 aa      1.18127        0.216695E-01     1.56093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34317073     iterations=     8 aa     -1.78729       -0.708043E-01   -0.576130E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49679578     iterations=     8 aa     -1.19326         1.72247       -0.136827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28698820     iterations=    10 aa     0.261214       -0.899584        -1.12277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83946864     iterations=    13 aa     0.458792         1.16109        -2.17510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49679578     iterations=    13 aa     0.344137        -1.01782       -0.710942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97948922     iterations=     7 aa      2.46794        0.652324        0.126896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83946864     iterations=    11 aa     -1.02322        0.170827         1.04648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27631585     iterations=    12 aa     -1.20993        -1.15153        -1.18880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34317073     iterations=     9 aa      1.13311       -0.949892        -1.29137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36412905     iterations=    10 aa      1.38251       -0.986724         2.83054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36412905     iterations=    10 aa      1.05112         1.78554        0.222514    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91441251     iterations=    11 aa    -0.789562         1.17534         2.77777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00738339     iterations=    12 aa    -0.138379       -0.632754        -2.83428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83946864     iterations=    16 aa      1.68736        -1.34386        0.754519E-01
guidesymopt> BEST orientation guidesym value     -20.91441251     for aa     0.9000830397        0.3145481454       -0.4965708532     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2554361     RMS=    0.6760286722E-02
guidesymcheck> mean and sd:         0.3804255265        0.2476960729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.1860564237        1.1860564237       -3.4658754865
guidesymcheck> mean and sd:         0.3990219100        0.2801599444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3938025467        2.0716144559       -3.4408450141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50087 E=    -119.205305952081     steps=   97 RMS= 0.57826E-02 Markov E=    -121.255436134413     t=     3030.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50088 E=    -121.262373119936     steps=   56 RMS= 0.64868E-02 Markov E=    -121.255436134413     t=     3030.8
guidesymopt> initial guidesym value for identity orientation=    -19.92366122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88668228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14100337     iterations=     8 aa     -2.02995        -1.27566       -0.707773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25262800     iterations=    20 aa     -1.23045         1.70625        0.455848    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88668228     iterations=    15 aa      1.00938       -0.147364        -1.35702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27615894     iterations=    14 aa     -1.20228         2.34059        0.932774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08540864     iterations=    13 aa     0.770961         2.56420         1.45195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36704915     iterations=    16 aa     -1.52573       -0.875160        -1.50593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33106746     iterations=    13 aa     -1.42399         2.30184         1.45033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27615894     iterations=    28 aa    -0.258795       -0.726900        0.508982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25262800     iterations=     8 aa     0.789291       -0.792146        0.958551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05723882     iterations=     7 aa     0.425467       -0.309825        0.648583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51046906     iterations=     7 aa    -0.329968         2.15123       -0.671178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51046906     iterations=     6 aa     -1.78063         1.14875        0.331781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36704915     iterations=    10 aa      1.31543         1.14274        -1.19098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08540864     iterations=    11 aa    -0.923467        0.396742       -0.391297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08540864     iterations=     7 aa      2.13715        0.416409        0.445001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38941639     iterations=     7 aa    -0.540361         1.30675        0.788115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51046906     iterations=    29 aa      1.22744        0.640029         2.34792    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88668228     iterations=    19 aa     0.709644        0.613099        0.222965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79975635     iterations=    17 aa     0.977860E-01     1.11977        -1.61645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14352974     iterations=     8 aa      1.37566         1.66980         1.61373    
guidesymopt> BEST orientation guidesym value     -20.88668228     for aa      1.009377261       -0.1473642050        -1.357016974     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2623731     RMS=    0.6486847610E-02
guidesymcheck> mean and sd:         0.3976194266        0.2669179896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.2341276718        1.2341276718       -3.5779533690
guidesymcheck> mean and sd:         0.4102689998        0.2801344251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3597030998        2.0659742455       -3.3940193492
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50089 E=    -120.683499459292     steps=   65 RMS= 0.79451E-02 Markov E=    -121.262373119936     t=     3030.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50090 E=    -119.602118752136     steps=  117 RMS= 0.68643E-02 Markov E=    -121.262373119936     t=     3031.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50091 E=    -119.920915531842     steps=   69 RMS= 0.74452E-02 Markov E=    -121.262373119936     t=     3031.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50092 E=    -121.222880528823     steps=   59 RMS= 0.79395E-02 Markov E=    -121.262373119936     t=     3031.0
guidesymopt> initial guidesym value for identity orientation=    -19.97252270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87260148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31881012     iterations=    13 aa      2.22886         1.82933        0.179235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32300608     iterations=    11 aa      1.07453         2.44137        -1.14767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01884301     iterations=     9 aa     0.822523E-01    0.924392         2.55109    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87260148     iterations=    10 aa    -0.783601        -2.13138        0.647470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78931889     iterations=    10 aa     0.895318         1.27010         2.17820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28686659     iterations=    11 aa      1.96270         1.04303       -0.167108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23859135     iterations=     8 aa      1.37765       -0.384385       -0.599484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95365191     iterations=     7 aa    -0.772280E-01    -1.87729         1.73252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31855137     iterations=    15 aa     -1.41929       -0.191233        0.294205    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87260148     iterations=    10 aa      1.00386        0.333715E-01    -1.09892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28686659     iterations=    11 aa      1.77172         1.33356        0.573904E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77939093     iterations=    14 aa      2.30446        0.238432        0.961048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26380103     iterations=    14 aa    -0.945691        0.116231        -1.91645    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87260148     iterations=    20 aa      2.30836        -1.93068         1.50079    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87260148     iterations=     9 aa     -1.47085        -1.63867        0.234733    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87260148     iterations=    11 aa     0.763508        0.564375        0.114055E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26380103     iterations=    15 aa    -0.975438        0.315546        -2.26342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31881012     iterations=    10 aa    -0.260222E-02   -0.384685         2.63951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77939093     iterations=    21 aa     0.128718        -2.27079       -0.849958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05478008     iterations=    15 aa    -0.176303         2.57245       -0.849006E-01
guidesymopt> BEST orientation guidesym value     -20.87260148     for aa      2.308360311        -1.930676101         1.500794153     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2228805     RMS=    0.7939471841E-02
guidesymcheck> mean and sd:         0.3984214451        0.2932070434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4339566397        1.4339566397       -3.3466303554
guidesymcheck> mean and sd:         0.3911124234        0.2953468693 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5751234554        2.0207027744       -2.8974306644
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50093 E=    -121.019502617746     steps=   73 RMS= 0.69079E-02 Markov E=    -121.222880528823     t=     3031.1
guidesymopt> initial guidesym value for identity orientation=    -19.98345902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97899024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57637060     iterations=    12 aa    -0.663597       -0.431658       -0.655624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06530257     iterations=     9 aa     -1.11743        0.699816        0.341759    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97899024     iterations=    19 aa      1.08975       -0.622302        -2.14312    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56299772     iterations=     9 aa     -1.35970        0.392721       -0.431641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57637060     iterations=    16 aa    -0.235108E-01   -0.826059         1.17376    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97899024     iterations=     9 aa      1.10790       -0.400017        -1.84526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56299772     iterations=    13 aa      1.07862        -1.64322        -1.36696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71103372     iterations=     7 aa    -0.335060         2.15820       -0.734060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22922372     iterations=     9 aa     -1.07184        -1.66468         1.27465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56299772     iterations=    13 aa      1.67060       -0.554648       -0.438314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32988135     iterations=     9 aa      1.34655         1.09523        -1.27417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06944265     iterations=    10 aa    -0.596258        -1.80676        -2.10411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41805497     iterations=    13 aa      1.01672        -2.91106        -1.44825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08886435     iterations=     5 aa      2.97818        0.768551       -0.237778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34545886     iterations=     7 aa    -0.495143E-02     1.39715        0.808529E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97899024     iterations=    13 aa     0.943494        0.365430       -0.559131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57678696     iterations=    12 aa     -1.09245        0.255196E-01     1.34207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08886435     iterations=    11 aa      2.73964         1.33549       -0.213575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08909366     iterations=    17 aa     -2.33285       -0.502339        -1.13534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57637060     iterations=    15 aa     0.142111         2.43502        0.555267    
guidesymopt> BEST orientation guidesym value     -20.97899024     for aa      1.089752322       -0.6223023944        -2.143117320     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0195026     RMS=    0.6907942088E-02
guidesymcheck> mean and sd:         0.4165090432        0.3605161118 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.4986308733        1.4986308733       -3.0979982290
      12        1.5572960747        1.5572960747       -3.6083518548
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50094 E=     -119.9736965603 steps=   70 RMS= 0.61176E-02                               t=     3031.2
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50095 E=     -120.0191018413 steps=   87 RMS= 0.62770E-02                               t=     3031.2
guidesymcheck> mean and sd:         0.3849454995        0.2931958092 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50096 E=    -119.440238662656     steps=   67 RMS= 0.56198E-02 Markov E=    -121.019502617746     t=     3031.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50097 E=    -120.363191726430     steps=  109 RMS= 0.75707E-02 Markov E=    -121.019502617746     t=     3031.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50098 E=    -120.690986308108     steps=   67 RMS= 0.64566E-02 Markov E=    -121.019502617746     t=     3031.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50099 E=    -120.701390808648     steps=  106 RMS= 0.62636E-02 Markov E=    -121.019502617746     t=     3031.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50100 E=    -120.568272210113     steps=   68 RMS= 0.74766E-02 Markov E=    -121.019502617746     t=     3031.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50101 E=    -120.868838980668     steps=   70 RMS= 0.73469E-02 Markov E=    -121.019502617746     t=     3031.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50102 E=    -119.111535915993     steps=   89 RMS= 0.78355E-02 Markov E=    -121.019502617746     t=     3031.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50103 E=    -121.223549896385     steps=   65 RMS= 0.56448E-02 Markov E=    -121.019502617746     t=     3031.6
guidesymopt> initial guidesym value for identity orientation=    -19.84675213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01157462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65014004     iterations=    16 aa      1.12207       -0.182253         1.13180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28808066     iterations=    13 aa      1.80522        0.524635        -1.90892    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01157462     iterations=     6 aa     0.920523        -1.26125        -2.83381    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01157462     iterations=    11 aa    -0.937709        -1.96839        0.513293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43776314     iterations=     8 aa     -1.35956       -0.386305        0.518803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65014004     iterations=    11 aa    -0.352780        -1.22645        -1.88039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65014004     iterations=     5 aa      1.18903        0.445127E-01     1.48155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70468468     iterations=     9 aa     0.672661       -0.169470        -2.46251    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65014004     iterations=     8 aa     -2.12672        0.380970        0.736824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50243633     iterations=    11 aa    -0.851051       -0.187314        -1.34287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28808066     iterations=    10 aa     -2.03445       -0.432143        -1.88647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87837119     iterations=    12 aa     -1.55691       -0.232941       -0.378738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28442902     iterations=     8 aa    -0.959115        0.630303        -2.22407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87131657     iterations=    17 aa     -1.76811        0.132019E-01    0.224813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50243633     iterations=     8 aa    -0.813493         2.40988        0.888472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65014004     iterations=    16 aa    -0.942752         1.87109       -0.381658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44366013     iterations=    14 aa      1.78218        -1.24846        0.166786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03696477     iterations=     5 aa     -1.15226        0.935606        -1.55264    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50243633     iterations=    20 aa     0.240117       -0.885808         1.70216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28808066     iterations=    10 aa      1.34963         1.00573        -1.40336    
guidesymopt> BEST orientation guidesym value     -21.01157462     for aa    -0.9377088646        -1.968391595        0.5132926490     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2235499     RMS=    0.5644787076E-02
guidesymcheck> mean and sd:         0.3961089202        0.3351411675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6108956473        1.6108956473       -3.6171271683
guidesymcheck> mean and sd:         0.4324335990        0.4140293264 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7023679945        2.6221863502       -2.6748254755
      32        1.7156066367        2.4985183711       -2.8991511175
guidesymcheck> suggest replacing atom       32 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50104 E=     -120.3738805553 steps=   37 RMS= 0.62040E-02                               t=     3031.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50105 E=     -120.3743136267 steps=   49 RMS= 0.75133E-02                               t=     3031.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50106 E=    -119.520330031727     steps=  133 RMS= 0.78079E-02 Markov E=    -121.223549896385     t=     3031.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50107 E=    -119.977124898820     steps=   79 RMS= 0.66385E-02 Markov E=    -121.223549896385     t=     3031.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50108 E=    -120.326654509065     steps=   78 RMS= 0.46917E-02 Markov E=    -121.223549896385     t=     3031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50109 E=    -119.656631663924     steps=   95 RMS= 0.73224E-02 Markov E=    -121.223549896385     t=     3031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50110 E=    -120.017112790944     steps=  114 RMS= 0.72763E-02 Markov E=    -121.223549896385     t=     3032.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50111 E=    -120.760109877386     steps=   94 RMS= 0.66243E-02 Markov E=    -121.223549896385     t=     3032.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50112 E=    -120.988231896716     steps=   87 RMS= 0.68911E-02 Markov E=    -121.223549896385     t=     3032.1
guidesymopt> initial guidesym value for identity orientation=    -19.87498061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60919042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09870363     iterations=     8 aa     -1.21174       -0.782169        -1.63478    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60919042     iterations=    13 aa      1.10793       -0.164239         1.18146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26336722     iterations=     9 aa    -0.668020        -2.75983       -0.237695    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60919042     iterations=    18 aa    -0.521426         2.09360       -0.623940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56688335     iterations=    10 aa     0.285481         2.30275        0.395283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87708436     iterations=    18 aa     -1.51883         2.13360       -0.918685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06542146     iterations=    10 aa      2.28246         1.88864        0.635196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26358420     iterations=    11 aa      1.37610       -0.329648        0.567002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41027510     iterations=    13 aa    -0.359445        0.982043       -0.728254    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97029344     iterations=    10 aa     0.774737        0.630410        0.354741E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23815162     iterations=    10 aa      1.26365        -1.41704        -1.14793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60919042     iterations=     7 aa    -0.607540        -1.19411        -2.19293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09573615     iterations=    12 aa      1.41225       -0.872068        -1.06512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09783551     iterations=    14 aa      2.63627       -0.779872        -1.60749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23815162     iterations=     4 aa     0.960238         1.81779         1.55334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37829634     iterations=    11 aa      1.53802        0.885180        -1.55371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41027510     iterations=    11 aa    -0.674755        0.765190       -0.517055E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97029344     iterations=    10 aa    -0.981831         1.17597         2.80693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06896779     iterations=    10 aa    -0.716096        0.977135        -2.26270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60919042     iterations=    12 aa    -0.144774        -1.17785        -1.59735    
guidesymopt> BEST orientation guidesym value     -20.97029344     for aa     0.7747371594        0.6304095294        0.3547412102E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9882319     RMS=    0.6891126109E-02
guidesymcheck> mean and sd:         0.4214517854        0.3694080298 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4148980478        0.3629888284 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5995525219        1.7564389670       -3.7218014366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50113 E=    -120.906951035196     steps=  104 RMS= 0.76866E-02 Markov E=    -120.988231896716     t=     3032.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50114 E=    -120.167697027552     steps=   79 RMS= 0.70253E-02 Markov E=    -120.988231896716     t=     3032.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50115 E=    -119.558424298840     steps=   81 RMS= 0.77354E-02 Markov E=    -120.988231896716     t=     3032.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50116 E=    -120.285855506987     steps=   98 RMS= 0.66528E-02 Markov E=    -120.988231896716     t=     3032.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50117 E=    -119.721843604052     steps=   69 RMS= 0.59827E-02 Markov E=    -120.988231896716     t=     3032.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50118 E=    -119.851966167637     steps=  133 RMS= 0.59047E-02 Markov E=    -120.988231896716     t=     3032.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50119 E=    -120.984242196029     steps=   68 RMS= 0.70067E-02 Markov E=    -120.988231896716     t=     3032.5
guidesymopt> initial guidesym value for identity orientation=    -19.83145396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57829743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23354357     iterations=     9 aa     -2.10155        -1.81873        -1.14914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21791418     iterations=     8 aa    -0.741837         1.47653        -1.72418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56654313     iterations=    15 aa     0.847524         2.14153        0.151937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85496994     iterations=    11 aa     0.809463         1.17009         1.53986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08020178     iterations=    11 aa     -2.35082         1.54103       -0.134740    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99728019     iterations=    10 aa    -0.466980        -2.20874        0.792933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92686334     iterations=     7 aa     -1.34438        -1.34943         2.10378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38475429     iterations=     7 aa     0.864054         1.10689        -2.48055    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99728019     iterations=     9 aa     0.961945        -2.36310         1.33770    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99728019     iterations=    14 aa      1.91776        -2.08156         1.53673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56654313     iterations=     9 aa     -1.10319        0.439360        -2.61974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57829743     iterations=    16 aa     -2.10156        0.490907        0.668601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57829743     iterations=    14 aa     0.721071       -0.771956       -0.545541E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57829743     iterations=     8 aa    -0.313348E-01    -1.16932        -1.44990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38475429     iterations=    23 aa     0.280416        -2.19266       -0.710800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99722073     iterations=     8 aa     0.281203        0.631687         2.30558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87394452     iterations=    11 aa      1.36690         2.24330         1.17837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16658051     iterations=    14 aa     0.243400       -0.658717        -1.11975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57829743     iterations=     9 aa    -0.895862        -1.17127        -2.50427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57829743     iterations=    15 aa    -0.506608         2.09360       -0.650409    
guidesymopt> BEST orientation guidesym value     -20.99728019     for aa    -0.4669804690        -2.208743713        0.7929334289     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9842422     RMS=    0.7006722484E-02
guidesymcheck> mean and sd:         0.4161192501        0.3817640437 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5783056410        1.5783056410       -3.5642089672
      43        1.5999446309        1.5999446309       -3.6710143868
guidesymcheck> suggest replacing atom       43 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50120 E=     -120.0875691925 steps=   87 RMS= 0.79434E-02                               t=     3032.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50121 E=     -120.0460303203 steps=   75 RMS= 0.69503E-02                               t=     3032.6
guidesymcheck> mean and sd:         0.4120024314        0.3674215112 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50122 E=    -120.363936518598     steps=  113 RMS= 0.77356E-02 Markov E=    -120.984242196029     t=     3032.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50123 E=    -120.441191614949     steps=   84 RMS= 0.66052E-02 Markov E=    -120.984242196029     t=     3032.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50124 E=    -120.987396204681     steps=   66 RMS= 0.73104E-02 Markov E=    -120.984242196029     t=     3032.7
guidesymopt> initial guidesym value for identity orientation=    -19.78513622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48145133    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62815063     iterations=    12 aa      1.62396         1.69159       -0.163860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87059725     iterations=     9 aa     -2.84616       -0.705481        0.765403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29679658     iterations=    10 aa     -2.05251       -0.443339        -2.05614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29171343     iterations=    11 aa     -1.78278       -0.627163        -1.97048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99428715     iterations=     6 aa      2.22931       -0.452369        -2.02159    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02040503     iterations=    18 aa      1.51227        -2.23033         1.46529    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02040503     iterations=    16 aa     -2.15746         1.23378        -1.25991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46188762     iterations=    17 aa     -2.42358       -0.461983         1.07741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13768695     iterations=    10 aa     -1.17840        0.546551        -1.91644    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02040503     iterations=     8 aa    -0.641745E-01     1.15191         1.72425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34733559     iterations=    12 aa    -0.658038        0.739193       -0.181251    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02040503     iterations=    18 aa     -1.94405       -0.929262       -0.265148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62815063     iterations=    15 aa      2.44096        0.425305       -0.753188    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02040503     iterations=    18 aa     -1.95590       -0.907016       -0.278662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12092747     iterations=    14 aa      1.56278         2.67926        0.708077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28070388     iterations=    15 aa      1.49393        0.226711         1.19337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15584476     iterations=    15 aa      1.57634       -0.580835        -1.01130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09842957     iterations=     9 aa      2.32562       -0.798330        0.664888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62815063     iterations=    14 aa     -2.79400         1.19774         1.26541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29679658     iterations=     6 aa      1.90146        0.611655        -1.95942    
guidesymopt> BEST orientation guidesym value     -21.02040503     for aa    -0.6417446779E-01     1.151910011         1.724254586     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9873962     RMS=    0.7310366809E-02
guidesymcheck> mean and sd:         0.4187870861        0.3679777973 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4273404188        0.3932017702 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.6187614711        1.7301929368       -3.7110409551
      62        1.6996282066        1.9986794936       -3.5675037168
guidesymcheck> suggest replacing atom       62 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50125 E=     -120.0055090067 steps=   61 RMS= 0.77374E-02                               t=     3032.8
guidesymcheck> suggest replacing atom       43 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50126 E=     -120.0880959614 steps=   85 RMS= 0.59456E-02                               t=     3032.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50127 E=    -118.978419326866     steps=  148 RMS= 0.66735E-02 Markov E=    -120.987396204681     t=     3033.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50128 E=    -119.624937654420     steps=   86 RMS= 0.62294E-02 Markov E=    -120.987396204681     t=     3033.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50129 E=    -120.802332251931     steps=   82 RMS= 0.56076E-02 Markov E=    -120.987396204681     t=     3033.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50130 E=    -120.058664818003     steps=  151 RMS= 0.64457E-02 Markov E=    -120.987396204681     t=     3033.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50131 E=    -119.589356933309     steps=   79 RMS= 0.77939E-02 Markov E=    -120.987396204681     t=     3033.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50132 E=    -120.708882492725     steps=  129 RMS= 0.54294E-02 Markov E=    -120.987396204681     t=     3033.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50133 E=    -120.989332874289     steps=   65 RMS= 0.70586E-02 Markov E=    -120.987396204681     t=     3033.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50134 E=    -120.610474797971     steps=   99 RMS= 0.79861E-02 Markov E=    -120.989332874289     t=     3033.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50135 E=    -120.010199622949     steps=  170 RMS= 0.60435E-02 Markov E=    -120.989332874289     t=     3033.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50136 E=    -121.120009027799     steps=   73 RMS= 0.68966E-02 Markov E=    -120.989332874289     t=     3033.5
guidesymopt> initial guidesym value for identity orientation=    -19.83310456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65368269    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14275097     iterations=    11 aa      1.25306        -2.49182        0.719636E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14275097     iterations=    20 aa     0.365661        0.283822        -2.43233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09168205     iterations=     7 aa    -0.299808         1.92648        0.419570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91417196     iterations=    13 aa     -1.44963        0.289065        0.645553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14275097     iterations=    12 aa    -0.380149        0.143187         1.75677    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95914114     iterations=     7 aa     0.324028        -2.37661         1.11360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09168205     iterations=     8 aa    -0.662598        -1.05340       -0.699001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65368269     iterations=    15 aa     -1.20556         1.84138       -0.117771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11063843     iterations=    12 aa    -0.942511         1.27218        -1.47880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00930596     iterations=     7 aa    -0.680064         1.50979        -2.57241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86262065     iterations=     8 aa     0.769065         1.12106        -1.66223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50678529     iterations=    15 aa     0.161617E-01   -0.839696         1.10500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89575271     iterations=     9 aa     -1.48010       -0.569218       -0.102592    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09168205     iterations=    16 aa      1.06741       -0.936662         1.73120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09168205     iterations=     8 aa      2.04102        0.796415        -1.31203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91417196     iterations=    16 aa     -1.24469        -1.96766        -2.05305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11063843     iterations=    14 aa      1.73522       -0.100227       -0.512295E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43927827     iterations=    10 aa     -1.82502       -0.650132        -1.75109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91417196     iterations=     7 aa     -1.51903       -0.756735         1.67306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81767201     iterations=     8 aa    -0.539046E-01    0.559070        0.965775    
guidesymopt> BEST orientation guidesym value     -20.95914114     for aa     0.3240281398        -2.376608046         1.113598834     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1200090     RMS=    0.6896616685E-02
guidesymcheck> mean and sd:         0.4074042449        0.3523381188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6029249504        1.6029249504       -3.4925927654
guidesymcheck> mean and sd:         0.4130446970        0.3693991294 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7514050972        2.9162165769       -3.4885837404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50137 E=    -119.545417245128     steps=  123 RMS= 0.66121E-02 Markov E=    -121.120009027799     t=     3033.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50138 E=    -120.622731315796     steps=   61 RMS= 0.55056E-02 Markov E=    -121.120009027799     t=     3033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50139 E=    -120.643271390742     steps=  124 RMS= 0.75448E-02 Markov E=    -121.120009027799     t=     3033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50140 E=    -119.936311200486     steps=  176 RMS= 0.61405E-02 Markov E=    -121.120009027799     t=     3033.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50141 E=    -120.654963579812     steps=   83 RMS= 0.73771E-02 Markov E=    -121.120009027799     t=     3033.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50142 E=    -120.319316307622     steps=  124 RMS= 0.67089E-02 Markov E=    -121.120009027799     t=     3033.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50143 E=    -120.785732607322     steps=   83 RMS= 0.69682E-02 Markov E=    -121.120009027799     t=     3034.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50144 E=    -120.503148262184     steps=   97 RMS= 0.61831E-02 Markov E=    -121.120009027799     t=     3034.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50145 E=    -120.629418904568     steps=   60 RMS= 0.58244E-02 Markov E=    -121.120009027799     t=     3034.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50146 E=    -120.805306856217     steps=   63 RMS= 0.68709E-02 Markov E=    -121.120009027799     t=     3034.1
guidesymopt> initial guidesym value for identity orientation=    -19.97681235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22199098    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65153471     iterations=    15 aa    -0.429494         2.43101        0.732537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19051878     iterations=     7 aa    -0.488116       -0.601814         2.83038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88398534     iterations=     8 aa     -1.11271        0.639810         1.23209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13119916     iterations=    10 aa    -0.413612        0.767496E-02     2.46342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34611955     iterations=    11 aa     -1.79080        0.654873         1.89955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01122928     iterations=    13 aa      1.54808       -0.293169E-01   -0.262696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49517189     iterations=    21 aa     -1.06026        -2.21554        -1.27752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19556375     iterations=    11 aa     -2.41093        -1.63460        0.304854    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98153510     iterations=    10 aa    -0.268631         1.17835         2.03669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65153471     iterations=    11 aa      2.52931        0.863468E-01   -0.866202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05197302     iterations=     6 aa     0.935416         2.57599       -0.437951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53290555     iterations=    15 aa     -2.34181        0.176918        0.850063    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98153510     iterations=    19 aa    -0.435819         1.19400         2.25230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13119916     iterations=    11 aa    -0.118522E-01    0.319155       -0.536192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00483867     iterations=     8 aa     -1.65026         2.17347       -0.655801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65153471     iterations=    18 aa     0.198813         2.38766        0.501850    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98153510     iterations=    10 aa     -1.45415        -1.60173        0.193259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03526780     iterations=     5 aa      1.46343       -0.862621        0.228092E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53091306     iterations=     9 aa     -2.29216        0.359773        0.601223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00483867     iterations=    10 aa     -2.55355        0.271869       -0.981131E-01
guidesymopt> BEST orientation guidesym value     -20.98153510     for aa    -0.4358187921         1.194002959         2.252298021     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8053069     RMS=    0.6870863502E-02
guidesymcheck> mean and sd:         0.4181634694        0.3825166258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7237400092        1.7237400092       -3.4601662177
guidesymcheck> mean and sd:         0.4223699535        0.3963386028 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.6640461597        1.8800606386       -3.5049787905
       7        1.8374512402        2.4932802048       -3.5510387404
guidesymcheck> suggest replacing atom        7 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50147 E=     -119.8243139048 steps=   45 RMS= 0.77360E-02                               t=     3034.2
guidesymcheck> suggest replacing atom       43 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50148 E=     -119.4003574694 steps=   48 RMS= 0.63215E-02                               t=     3034.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50149 E=    -118.190013197497     steps=  103 RMS= 0.63074E-02 Markov E=    -120.805306856217     t=     3034.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50150 E=    -120.806341183780     steps=   61 RMS= 0.72078E-02 Markov E=    -120.805306856217     t=     3034.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50151 E=    -120.193106681126     steps=   81 RMS= 0.66415E-02 Markov E=    -120.806341183780     t=     3034.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50152 E=    -120.806166220719     steps=   68 RMS= 0.62006E-02 Markov E=    -120.806341183780     t=     3034.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50153 E=    -119.222567625582     steps=   68 RMS= 0.78354E-02 Markov E=    -120.806166220719     t=     3034.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50154 E=    -120.794767575876     steps=   48 RMS= 0.75634E-02 Markov E=    -120.806166220719     t=     3034.5
guidesymopt> initial guidesym value for identity orientation=    -19.88509425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13588995    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55683253     iterations=     9 aa     0.829182       -0.649776        0.259382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38430565     iterations=    23 aa     0.949914        0.747594        -2.79159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97317100     iterations=     8 aa      1.14102       -0.281024        0.127450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91578524     iterations=    15 aa     0.235014        -3.04399        0.899069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32768864     iterations=    15 aa     -1.17996        -1.29819        -1.02187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55683253     iterations=    17 aa     -1.53852       -0.929047        -3.02785    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94201997     iterations=    16 aa      1.77583        -2.15292         1.48867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32768864     iterations=     9 aa    -0.334422         1.47192        0.450904    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94201997     iterations=    11 aa      1.03818        0.568826E-01    -1.11986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55683253     iterations=    19 aa     -1.61767         1.33079        0.144548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55683253     iterations=    11 aa     -2.20703        -1.20052         1.40473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14406562     iterations=    13 aa     -2.70779         1.48595        0.353001    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94201997     iterations=    18 aa      1.04495       -0.744671        -2.30808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32768864     iterations=    13 aa    -0.351689         1.46932        0.469381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04757958     iterations=    12 aa    -0.747711        -1.07190         2.15465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84651723     iterations=    18 aa    -0.404780E-01    -2.53459         1.62767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97317100     iterations=    15 aa      1.08260        0.808007         1.65723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96219872     iterations=     9 aa     0.456662        -2.12456        -1.35077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94992317     iterations=     8 aa      1.78318        0.199718E-01    0.817065    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94201997     iterations=    10 aa     0.632056        0.757998        0.383450    
guidesymopt> BEST orientation guidesym value     -20.94201997     for aa     0.6320559390        0.7579975194        0.3834503406     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7947676     RMS=    0.7563402976E-02
guidesymcheck> mean and sd:         0.4126026170        0.3611930973 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4140329532        0.3667655440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7370291612        1.8291505961       -3.4562313192
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50155 E=    -119.918992978648     steps=   92 RMS= 0.72699E-02 Markov E=    -120.794767575876     t=     3034.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50156 E=    -120.310235823522     steps=  132 RMS= 0.65999E-02 Markov E=    -120.794767575876     t=     3034.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50157 E=    -120.621928839008     steps=   62 RMS= 0.73773E-02 Markov E=    -120.794767575876     t=     3034.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50158 E=    -120.046014504203     steps=   74 RMS= 0.57222E-02 Markov E=    -120.794767575876     t=     3034.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50159 E=    -120.528960784895     steps=  110 RMS= 0.77462E-02 Markov E=    -120.794767575876     t=     3034.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50160 E=    -120.073940988871     steps=   66 RMS= 0.72358E-02 Markov E=    -120.794767575876     t=     3034.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50161 E=    -119.677476395696     steps=   91 RMS= 0.77929E-02 Markov E=    -120.794767575876     t=     3034.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50162 E=    -120.799071951505     steps=   64 RMS= 0.48483E-02 Markov E=    -120.794767575876     t=     3034.9
guidesymopt> initial guidesym value for identity orientation=    -19.91533616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54418092    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75310189     iterations=     9 aa     -1.79874        0.351792        -1.37076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41838900     iterations=    14 aa     0.712989         1.11227        -2.30781    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71922386     iterations=    17 aa      1.76641         1.56945       -0.240205    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14043601     iterations=     9 aa    -0.113836       -0.216622        0.279485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19620740     iterations=     9 aa    -0.610219         1.58975        -1.85383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00209859     iterations=    10 aa     0.269356E-01    0.316576       -0.549432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19620740     iterations=     7 aa     0.789966        -1.89967        -1.56558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14874279     iterations=    24 aa      2.04380        -1.27715        0.382275E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71922386     iterations=    11 aa     -1.00543        0.556787        -2.73889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23630718     iterations=    16 aa      1.15010         1.18406        -1.15611    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90083315     iterations=    14 aa     -2.21761         1.01808        -1.15477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99784609     iterations=     8 aa     -1.26486        0.814180        -1.36292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71922386     iterations=    16 aa    -0.882546       -0.111534        -1.59458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41838900     iterations=    16 aa     -2.41725        -1.57245        -1.57097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71922386     iterations=     9 aa    -0.270865         2.44337        0.668751    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90083315     iterations=     5 aa     -2.27687        0.611824        -1.00213    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49447271     iterations=    15 aa     0.545695       -0.801276       -0.179795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04616369     iterations=     7 aa     0.551546       -0.132334         1.81995    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90083315     iterations=    14 aa     -2.28101        0.548454       -0.976651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23630718     iterations=    15 aa    -0.103520        -1.60832       -0.479429E-01
guidesymopt> BEST orientation guidesym value     -20.90083315     for aa     -2.281007779        0.5484541941       -0.9766506577     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7990720     RMS=    0.4848253658E-02
guidesymcheck> mean and sd:         0.4316395061        0.3956134097 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6685113607        1.6685113607       -3.5562241387
      43        1.6863123628        1.6863123628       -3.6211425600
guidesymcheck> suggest replacing atom       43 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50163 E=     -120.0281846857 steps=   73 RMS= 0.79831E-02                               t=     3035.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50164 E=     -120.4715174929 steps=   47 RMS= 0.59550E-02                               t=     3035.0
guidesymcheck> mean and sd:         0.4210206295        0.3792048618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50165 E=    -119.670407147081     steps=   89 RMS= 0.66054E-02 Markov E=    -120.799071951505     t=     3035.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50166 E=    -119.433835081519     steps=  101 RMS= 0.78936E-02 Markov E=    -120.799071951505     t=     3035.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50167 E=    -120.798332529882     steps=   57 RMS= 0.74500E-02 Markov E=    -120.799071951505     t=     3035.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50168 E=    -120.291852506815     steps=   58 RMS= 0.44044E-02 Markov E=    -120.798332529882     t=     3035.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50169 E=    -119.323638102720     steps=  156 RMS= 0.74647E-02 Markov E=    -120.798332529882     t=     3035.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50170 E=    -119.848386094994     steps=   95 RMS= 0.63612E-02 Markov E=    -120.798332529882     t=     3035.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50171 E=    -120.781151306838     steps=   99 RMS= 0.71197E-02 Markov E=    -120.798332529882     t=     3035.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50172 E=    -119.759622064749     steps=  124 RMS= 0.76111E-02 Markov E=    -120.798332529882     t=     3035.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50173 E=    -119.420624480995     steps=   95 RMS= 0.76536E-02 Markov E=    -120.798332529882     t=     3035.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50174 E=    -119.343356464850     steps=   82 RMS= 0.58398E-02 Markov E=    -120.798332529882     t=     3035.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50175 E=    -120.646205360518     steps=   84 RMS= 0.76459E-02 Markov E=    -120.798332529882     t=     3035.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50176 E=    -119.574051442242     steps=  107 RMS= 0.69793E-02 Markov E=    -120.798332529882     t=     3035.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50177 E=    -118.934884365526     steps=   91 RMS= 0.57875E-02 Markov E=    -120.798332529882     t=     3035.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50178 E=    -120.663058894364     steps=  148 RMS= 0.78692E-02 Markov E=    -120.798332529882     t=     3035.8
guidesymopt> initial guidesym value for identity orientation=    -19.79889226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50678821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50678821     iterations=     7 aa    -0.661513       -0.965750        -2.34399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11904979     iterations=    20 aa    -0.656272         1.88212       -0.145808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07969291     iterations=    15 aa      1.52852        0.124344E-01   -0.197349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07969291     iterations=     6 aa    -0.818188         1.85618        -1.86102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09687675     iterations=    10 aa     0.596207E-01    0.411586         2.97223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01900160     iterations=     8 aa      1.01266         2.97464        0.800270    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91724739     iterations=     9 aa      1.06278       -0.162019        -1.53666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99583683     iterations=    17 aa      1.71488        -1.01779       -0.231383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19673074     iterations=    12 aa    -0.268280        0.158331        -1.40053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32926358     iterations=    16 aa      2.03859        0.302564        -2.08101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00245991     iterations=     9 aa      1.06715         1.07785        -2.02089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97706203     iterations=    14 aa     0.834885E-01     1.69145        0.377850    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91724739     iterations=    20 aa     -2.21505         1.18281        -1.20976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01857826     iterations=    10 aa     0.204901       -0.578248        -1.25620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19673074     iterations=     7 aa    -0.287268        0.586523E-01   -0.742151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00245991     iterations=    10 aa     -2.05302        -1.31654        -1.68024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30180685     iterations=    10 aa    -0.985735         2.27570         1.55915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32926358     iterations=     8 aa     -2.13943        0.125626         2.18479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50678821     iterations=    17 aa      1.44620         2.18570        -1.19600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11904979     iterations=     7 aa     -2.19260        0.336279         1.18755    
guidesymopt> BEST orientation guidesym value     -20.91724739     for aa      1.062784368       -0.1620193157        -1.536663766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6630589     RMS=    0.7869224459E-02
guidesymcheck> mean and sd:         0.4466699910        0.4406016118 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2158585829        2.2158585829       -2.9516293373
guidesymcheck> mean and sd:         0.4119379327        0.3618246924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5356574500        1.6391396285       -3.4309178818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50179 E=    -120.664386494960     steps=   62 RMS= 0.59107E-02 Markov E=    -120.663058894364     t=     3035.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50180 E=    -120.572943385459     steps=   89 RMS= 0.60167E-02 Markov E=    -120.664386494960     t=     3035.9
guidesymopt> initial guidesym value for identity orientation=    -19.77663839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37308260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01059930     iterations=     7 aa     0.816600         1.96688         1.86838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75102254     iterations=     9 aa     0.144963         2.38857        0.625915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99211822     iterations=     9 aa     -1.05651       -0.826208        0.824384    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13408578     iterations=    18 aa    -0.270314       -0.122490        0.508887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67661772     iterations=     5 aa      1.20872        -2.02965        0.830999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07259997     iterations=     9 aa      1.43645       -0.260056        0.627383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01154809     iterations=    11 aa     -1.65650         1.72947         1.52334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91121953     iterations=    11 aa     -2.73521        -1.10456       -0.419916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88537676     iterations=    11 aa    -0.672910        -1.30901        0.926209    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09899214     iterations=    14 aa      1.05296       -0.309223        -1.74354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98493019     iterations=    11 aa     0.596992         1.22815        -1.43683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07289433     iterations=     7 aa     -1.43128       -0.778099        -1.22359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75102254     iterations=    12 aa     -1.44299         2.24171         1.12785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24750978     iterations=    13 aa    -0.136611         2.26709         1.25799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28225207     iterations=     9 aa      1.86179        0.646836        -1.81482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07259997     iterations=     8 aa    -0.339319         1.84152        -1.19632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52483104     iterations=    12 aa      1.10587        0.400756         2.28372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37308260     iterations=     9 aa    -0.988715       -0.268209         2.18470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28225207     iterations=    14 aa      1.00539         1.35517       -0.979954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01059930     iterations=     8 aa    -0.669676        -2.36122        -2.19782    
guidesymopt> BEST orientation guidesym value     -21.09899214     for aa      1.052959281       -0.3092226467        -1.743541285     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5729434     RMS=    0.6016726068E-02
guidesymcheck> mean and sd:         0.3968367312        0.4089398563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.1431499497        2.1431499497       -3.0170792907
guidesymcheck> mean and sd:         0.3897719577        0.4162889403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.7680759546        1.9273128780       -3.3898920865
      14        2.1931553209        4.3363052705       -3.0170792907
guidesymcheck> suggest replacing atom       14 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50181 E=     -120.2232443692 steps=   60 RMS= 0.75795E-02                               t=     3036.0
guidesymcheck> suggest replacing atom       43 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50182 E=     -120.5962751946 steps=   79 RMS= 0.77016E-02                               t=     3036.0
guidesymcheck> new minimum improves the energy from     -120.5729434     to     -120.5962752    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50183 E=    -120.612089874250     steps=  105 RMS= 0.78933E-02 Markov E=    -120.596275194602     t=     3036.1
guidesymopt> initial guidesym value for identity orientation=    -19.70569915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99875474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57206777     iterations=     9 aa     -2.01843        0.960049        0.484403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14165725     iterations=    10 aa      1.35358        0.778956        0.629793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30831989     iterations=     9 aa    -0.657917        0.503223        0.583461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00731320     iterations=     9 aa     0.606525        -1.29849       -0.964905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81610718     iterations=     9 aa     0.733296E-01    -1.52161        -2.08898    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99875474     iterations=    13 aa    -0.370928         1.11657         2.17245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99702548     iterations=    10 aa      2.09671         2.03045        0.726019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33123544     iterations=    14 aa      1.64342       -0.923175         1.60099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30346421     iterations=    14 aa    -0.397720        -2.29112       -0.933446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98704114     iterations=    12 aa    -0.624548E-01   -0.217699        -1.10285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98704114     iterations=     9 aa    -0.284519E-01   -0.219209       -0.803498    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74050680     iterations=     7 aa    -0.478168         2.23949        0.131105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04934902     iterations=     8 aa      2.20598       -0.450742        -2.02375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30831989     iterations=     9 aa    -0.716583        -2.39856       -0.846576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71517115     iterations=     7 aa     -1.46023         2.16672         1.18155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57206777     iterations=    17 aa    -0.376129E-01    -1.03186        -1.33682    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99875474     iterations=    15 aa     -2.05068       -0.872197       -0.327367    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99875474     iterations=    12 aa     -1.99115         1.83542        -1.35223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00731320     iterations=    11 aa     -1.87194       -0.296287         1.00614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81610718     iterations=    17 aa     -1.90766        0.350880        0.145845    
guidesymopt> BEST orientation guidesym value     -20.99875474     for aa     -2.050677615       -0.8721970787       -0.3273674636     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6120899     RMS=    0.7893250702E-02
guidesymcheck> mean and sd:         0.3987037342        0.3081238151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4569219959        1.4569219959       -3.4611069295
guidesymcheck> mean and sd:         0.3815210729        0.2927910716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4274656183        2.4023461470       -3.6984974305
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50184 E=    -120.580142826078     steps=   60 RMS= 0.77812E-02 Markov E=    -120.612089874250     t=     3036.2
guidesymopt> initial guidesym value for identity orientation=    -19.75652307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11266539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99247327     iterations=    13 aa     -2.79769        0.503209        0.494526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34922310     iterations=    12 aa     -2.13450         1.35261         1.31890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12927253     iterations=     9 aa     0.759014         1.92407        0.711765    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11266539     iterations=    14 aa      1.00843        0.414443E-01    -1.25341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20426342     iterations=    17 aa     -1.24513        -1.14265        0.889913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57709445     iterations=    15 aa     0.541704       -0.778447       -0.178708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96854567     iterations=    14 aa      1.93389         2.28272       -0.276334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09131161     iterations=     8 aa     0.366520        -1.44219        -1.29628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94446725     iterations=    16 aa    -0.730138         1.42793        0.342252    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03143289     iterations=    15 aa      1.75623        0.646331        -1.38192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34922310     iterations=    10 aa      2.48951        0.228110        -1.28603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12927253     iterations=    11 aa     -1.12686         1.08695        -2.38873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66537913     iterations=    10 aa     0.400621E-01   -0.976202         1.27642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96926639     iterations=     7 aa      2.79451        0.364513        -1.26466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24500694     iterations=     7 aa    -0.913428        0.413625E-01     1.80104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66537913     iterations=    13 aa      2.35378        0.323749       -0.818181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12496814     iterations=     8 aa     0.168309       -0.156954        -2.58794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20426342     iterations=    18 aa     -1.61920        0.204832       -0.440948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20426342     iterations=     9 aa     0.922923        -1.64265        -1.84731    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20426342     iterations=    15 aa      1.43873       -0.732542       -0.994937    
guidesymopt> BEST orientation guidesym value     -21.11266539     for aa      1.008426384        0.4144433898E-01    -1.253412026     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5801428     RMS=    0.7781154220E-02
guidesymcheck> mean and sd:         0.3723140913        0.2983528395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4483030102        1.4483030102       -3.7151119933
guidesymcheck> mean and sd:         0.3966260191        0.3284737511 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.3855637160        2.1444045969       -2.9131550047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50185 E=    -120.621796091612     steps=   80 RMS= 0.63566E-02 Markov E=    -120.580142826078     t=     3036.2
guidesymopt> initial guidesym value for identity orientation=    -19.73098918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02196203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02196203     iterations=     8 aa      1.04028       -0.697772        -2.36930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94467755     iterations=    14 aa     -3.12245        0.800089       -0.535373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62172851     iterations=    19 aa    -0.963880       -0.154867        -1.37788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61870243     iterations=    16 aa     -1.16204       -0.885318        -2.86923    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02196203     iterations=    16 aa     0.243932        0.970680         1.11312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62172851     iterations=    11 aa    -0.980619       -0.113096        -1.45933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61870243     iterations=    12 aa      1.51875         2.12583        -1.28577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61870243     iterations=    13 aa     -2.21218        0.582172        0.674727    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02196203     iterations=    17 aa    -0.107771         1.08631         1.73721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00564913     iterations=     6 aa     0.648059       -0.758550E-02     1.42628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61870243     iterations=     6 aa     -2.40782       -0.223152         1.01346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88310968     iterations=    10 aa     -1.59883       -0.904601        -2.38815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77329468     iterations=     9 aa     0.285493        -1.53096        -1.87071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86653459     iterations=     9 aa     0.191724E-01   -0.441857         2.24988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62172851     iterations=    16 aa     0.419345       -0.991303         1.96901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31452818     iterations=     9 aa    -0.276121        0.973844       -0.687094    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02196203     iterations=    21 aa    -0.308382E-01    -2.35826        0.895342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61870243     iterations=    12 aa      1.13123        0.555335         2.40733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87046738     iterations=     7 aa    -0.768129E-02   -0.281747         1.03633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94467755     iterations=    14 aa     0.157474        0.335719        -1.09797    
guidesymopt> BEST orientation guidesym value     -21.02196203     for aa     0.2439318611        0.9706795785         1.113121033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6217961     RMS=    0.6356631068E-02
guidesymcheck> mean and sd:         0.3919843236        0.3210896623 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.3941084189        1.3941084189       -4.0706305909
      12        1.5889460755        1.5889460755       -3.6697148685
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50186 E=     -119.9781981509 steps=   76 RMS= 0.50820E-02                               t=     3036.3
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50187 E=     -119.6695062373 steps=   74 RMS= 0.57234E-02                               t=     3036.4
guidesymcheck> mean and sd:         0.4035335110        0.3229761971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4181080766        2.4552595855       -2.8803517047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50188 E=    -119.513759192877     steps=   81 RMS= 0.63107E-02 Markov E=    -120.621796091612     t=     3036.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50189 E=    -119.895638649243     steps=   77 RMS= 0.63649E-02 Markov E=    -120.621796091612     t=     3036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50190 E=    -120.311867853341     steps=   94 RMS= 0.63096E-02 Markov E=    -120.621796091612     t=     3036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50191 E=    -120.620764198282     steps=   70 RMS= 0.70127E-02 Markov E=    -120.621796091612     t=     3036.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50192 E=    -120.412004908946     steps=   82 RMS= 0.72773E-02 Markov E=    -120.620764198282     t=     3036.6
guidesymopt> initial guidesym value for identity orientation=    -19.69738408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93573758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46938653     iterations=    12 aa      1.11972        0.834076         2.71769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30762230     iterations=    11 aa     0.206043         1.54643       -0.180705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98619804     iterations=     8 aa    -0.603310        -1.69153         1.02652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12499300     iterations=     9 aa      2.16109        0.865303        -1.01992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48367646     iterations=    17 aa    -0.263340       -0.762094        0.819426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72794181     iterations=    11 aa     -1.58991        -1.32849         1.07582    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93573758     iterations=    13 aa      1.24140        -2.33029         1.32185    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93573758     iterations=    10 aa    -0.280452         1.12338         2.03414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99160083     iterations=    11 aa     -2.84220       -0.853470       -0.392157E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98619804     iterations=    11 aa      1.52013       -0.640932        -1.48433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46938653     iterations=    17 aa      1.14094        0.610745         2.47304    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93573758     iterations=     7 aa     0.113069E-01     1.06505         1.58039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05935750     iterations=    13 aa     0.263876        -2.17146         2.18631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05935750     iterations=     9 aa     -1.03603        -1.34886         1.17222    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93573758     iterations=    10 aa     -2.26491       -0.230391       -0.654526    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93573758     iterations=    12 aa     -1.85742        -1.17820       -0.148928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00881880     iterations=     9 aa     0.819016E-01   -0.470235         2.06542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96287938     iterations=     7 aa     0.248547        0.245856         2.08792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80244747     iterations=    12 aa      1.78710        -1.69406         1.02859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00881880     iterations=     8 aa      1.75704        -2.57555       -0.621683    
guidesymopt> BEST orientation guidesym value     -20.93573758     for aa      1.031099947       -0.4413888476E-01    -1.361042019     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4120049     RMS=    0.7277338256E-02
guidesymcheck> mean and sd:         0.4126833303        0.3317432051 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.5311967126        1.5311967126       -3.6125063930
      32        1.6171769605        1.6171769605       -3.6142098248
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50193 E=     -119.5570442637 steps=   55 RMS= 0.72240E-02                               t=     3036.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50194 E=     -119.6935069147 steps=   69 RMS= 0.78194E-02                               t=     3036.7
guidesymcheck> mean and sd:         0.4402281023        0.3530708172 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50195 E=    -119.789884316423     steps=  112 RMS= 0.78667E-02 Markov E=    -120.412004908946     t=     3036.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50196 E=    -119.414071516123     steps=   76 RMS= 0.72908E-02 Markov E=    -120.412004908946     t=     3036.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50197 E=    -118.836532653731     steps=  137 RMS= 0.48366E-02 Markov E=    -120.412004908946     t=     3036.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50198 E=    -120.225658595773     steps=   49 RMS= 0.44142E-02 Markov E=    -120.412004908946     t=     3036.9
guidesymopt> initial guidesym value for identity orientation=    -19.64645525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96916469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33317821     iterations=    13 aa     -1.20306       -0.403999         2.27520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75442947     iterations=    11 aa     0.398184        -1.83961        -1.18264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93937094     iterations=    12 aa     -2.43137        -1.65283       -0.388050E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96916469     iterations=    16 aa     -2.22261       -0.335346       -0.601728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35943046     iterations=    21 aa    -0.232310        -1.20677        -1.65539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98883781     iterations=     8 aa      2.79889       -0.948268        0.535638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33317821     iterations=    13 aa    -0.545959        0.811608       -0.674208E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40009268     iterations=    10 aa     0.678197         1.48215       -0.657741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93937094     iterations=    11 aa    -0.112932E-01    0.232408         1.77795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38016335     iterations=    20 aa     -2.31073        0.277030        0.812413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37724779     iterations=    11 aa      2.12280        -1.95492        -1.13727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33317821     iterations=    17 aa     -2.98675       -0.842927        -1.54898    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96916469     iterations=    12 aa     0.420377        0.896520        0.814489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02361143     iterations=    10 aa    -0.934606        -1.45397         1.33839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93050873     iterations=     9 aa     -1.16219       -0.964497        -2.03024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38016335     iterations=    15 aa     0.997670       -0.193007         1.25290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02429128     iterations=     7 aa     0.817862        -2.06390        -1.15123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38016335     iterations=    22 aa      1.10201        0.152936         1.84516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33317821     iterations=     7 aa    -0.821117        0.563403        0.625194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43121189     iterations=    20 aa    -0.305169         2.35379        0.815951    
guidesymopt> BEST orientation guidesym value     -20.96916469     for aa     0.4203771697        0.8965197806        0.8144891439     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2256586     RMS=    0.4414154049E-02
guidesymcheck> mean and sd:         0.3988214571        0.3227990731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6606602052        1.6606602052       -3.4937135147
guidesymcheck> mean and sd:         0.4221171672        0.3510234816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5873465786        1.7258118401       -3.3794036983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50199 E=    -120.416873543121     steps=   79 RMS= 0.79455E-02 Markov E=    -120.225658595773     t=     3037.0
guidesymopt> initial guidesym value for identity orientation=    -19.63540471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06488428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40538768     iterations=    13 aa    -0.300646       -0.862045        0.591976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40538768     iterations=    13 aa    -0.770248       -0.495129       -0.644016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94057163     iterations=     7 aa    -0.342754E-01    0.250279         2.03777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31386120     iterations=     9 aa     0.629330       -0.681276        0.620315E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31272073     iterations=    26 aa     -1.78348       -0.693590        -1.81165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76608775     iterations=    17 aa      1.48362         1.58027         1.79077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40538768     iterations=    16 aa     -1.08540        0.258199        -2.11295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31386120     iterations=     7 aa     -2.37649        0.390377E-01    0.886559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40538768     iterations=     6 aa     -1.10715         2.27029         1.08931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89857699     iterations=     8 aa     -1.00542        0.466438        0.163763    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06488428     iterations=     7 aa     -2.28697        0.872149E-02   -0.768806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31386120     iterations=     7 aa     -1.27067         1.81624       -0.112705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40538768     iterations=     8 aa     -1.08396        0.248116        -2.09786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31272073     iterations=    10 aa      1.20163         1.23255        -1.20108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31272073     iterations=    13 aa     -2.04576        0.341732         2.01856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31386120     iterations=    11 aa     -1.99633         1.03131        0.418417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40538768     iterations=    11 aa    -0.746515       -0.523634       -0.568990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00616698     iterations=    13 aa      1.16361        -1.43144        -1.57765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92686177     iterations=    13 aa     -2.08194        -1.05024       -0.980676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92677403     iterations=    18 aa    -0.816698        0.213839E-02    -2.43190    
guidesymopt> BEST orientation guidesym value     -21.06488428     for aa     -2.314227390        0.4410589266       -0.9524693649     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4168735     RMS=    0.7945505208E-02
guidesymcheck> mean and sd:         0.4001587454        0.3478217816 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7175789694        1.7175789694       -3.3735376940
guidesymcheck> mean and sd:         0.3658098083        0.2875105117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3536254360        1.5994443588       -3.9709868361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50200 E=    -119.847823543566     steps=   74 RMS= 0.65998E-02 Markov E=    -120.416873543121     t=     3037.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50201 E=    -117.974355183312     steps=  117 RMS= 0.73089E-02 Markov E=    -120.416873543121     t=     3037.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50202 E=    -120.211572748579     steps=   73 RMS= 0.62572E-02 Markov E=    -120.416873543121     t=     3037.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50203 E=    -119.848495040095     steps=  153 RMS= 0.75470E-02 Markov E=    -120.416873543121     t=     3037.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50204 E=    -119.696471341798     steps=   74 RMS= 0.64226E-02 Markov E=    -120.416873543121     t=     3037.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50205 E=    -118.854712092141     steps=  105 RMS= 0.58826E-02 Markov E=    -120.416873543121     t=     3037.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50206 E=    -119.676616943829     steps=   92 RMS= 0.70584E-02 Markov E=    -120.416873543121     t=     3037.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50207 E=    -120.416872304656     steps=   62 RMS= 0.63651E-02 Markov E=    -120.416873543121     t=     3037.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50208 E=    -119.810720922764     steps=   82 RMS= 0.52927E-02 Markov E=    -120.416872304656     t=     3037.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50209 E=    -120.475370873539     steps=   98 RMS= 0.79563E-02 Markov E=    -120.416872304656     t=     3037.6
guidesymopt> initial guidesym value for identity orientation=    -19.51784846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79212677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.57670249     iterations=    18 aa     0.107152        -1.49812        -2.26499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84891628     iterations=    13 aa      1.15752        0.600861       -0.707735    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79212677     iterations=    11 aa     -1.95961         1.84526        -1.40408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91005024     iterations=    10 aa      2.32113       -0.284671        0.571263    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60227125     iterations=    13 aa    -0.550037E-01   -0.235259       -0.374808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09552344     iterations=    16 aa     -1.88629        0.559717         1.92512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09241721     iterations=    15 aa     0.269287         2.30059        0.873899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09552344     iterations=     8 aa     -1.54750       -0.961250        -1.50906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29073399     iterations=    10 aa     0.321354       -0.852713       -0.733523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63013255     iterations=     8 aa     -1.17515        0.365655       -0.659981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03937049     iterations=    10 aa     -1.52356        -2.02377        -1.28371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68799907     iterations=    10 aa     -1.94950        -1.77273        0.567975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09552344     iterations=     9 aa     0.515558        -1.52757        0.528163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25079918     iterations=    14 aa    -0.370109       -0.813538        0.379585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.51452884     iterations=    11 aa      1.32219        -1.55479       -0.436197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53074960     iterations=     8 aa    -0.529033        0.443589         2.11707    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25079918     iterations=     6 aa    -0.263327         2.36263        0.763574    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76727925     iterations=     7 aa     -2.79617        0.273458        0.143902E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83372847     iterations=    14 aa     -1.52552       -0.423094        0.278402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67904144     iterations=     7 aa     -2.36400       -0.580702        -1.21264    
guidesymopt> BEST orientation guidesym value     -20.79212677     for aa     -2.313303898        0.2609444700       -0.8885319584     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4753709     RMS=    0.7956307215E-02
guidesymcheck> mean and sd:         0.3808777308        0.3136376405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5828389431        1.5828389431       -3.3871131973
guidesymcheck> mean and sd:         0.4046554489        0.3651554159 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5292865077        1.6725083248       -4.0625334145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50210 E=    -119.184198026669     steps=   81 RMS= 0.74690E-02 Markov E=    -120.475370873539     t=     3037.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50211 E=    -119.873495239127     steps=  124 RMS= 0.76977E-02 Markov E=    -120.475370873539     t=     3037.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50212 E=    -119.909595959915     steps=  199 RMS= 0.79369E-02 Markov E=    -120.475370873539     t=     3037.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50213 E=    -120.317797617818     steps=  297 RMS= 0.76492E-02 Markov E=    -120.475370873539     t=     3038.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50214 E=    -120.478559558252     steps=   88 RMS= 0.51171E-02 Markov E=    -120.475370873539     t=     3038.0
guidesymopt> initial guidesym value for identity orientation=    -19.52045033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78542132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77424006     iterations=    13 aa     -2.23700        -1.81488        0.344556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09435097     iterations=    13 aa     -1.50310         2.26169         1.43429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82127844     iterations=     8 aa     0.778918       -0.901680         1.72582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59767083     iterations=    11 aa    -0.476780         1.67869        -2.13023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12935060     iterations=     8 aa    -0.714072        0.755381        -2.56859    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64981667     iterations=     8 aa      1.57953         1.45685         1.89211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57158828     iterations=     9 aa      1.14151        0.191563        0.629570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71694073     iterations=    11 aa     0.157749       -0.600947         1.00764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08939489     iterations=    17 aa    -0.330009E-01     1.55282        0.563651E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08939489     iterations=     7 aa     -1.41967        -1.07301        -1.37916    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78542132     iterations=    12 aa     0.749988        0.611031       -0.333331E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75910844     iterations=    10 aa     -1.00914         1.53094       -0.690478    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78542132     iterations=     8 aa     0.782085        0.570595       -0.131568    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78542132     iterations=    11 aa     0.373675        -2.39166         1.08616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54551333     iterations=     8 aa    -0.587876        0.381963         2.35540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06286463     iterations=     8 aa    -0.839761        0.550481        0.713370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09435097     iterations=    15 aa     0.436242         2.24387        0.795502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54551333     iterations=     6 aa     0.472166        0.355408        -1.37266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28749653     iterations=     8 aa     0.794390       -0.427947        0.601672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23602545     iterations=    23 aa      1.05634       -0.160310        0.803861    
guidesymopt> BEST orientation guidesym value     -20.78542132     for aa     0.7820848756        0.5705954997       -0.1315681988     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4785596     RMS=    0.5117112277E-02
guidesymcheck> mean and sd:         0.4044792338        0.3622838272 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5381701054        1.5381701054       -4.0477004796
guidesymcheck> mean and sd:         0.3813764666        0.3117015466 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5556635217        1.6527586516       -3.3914419893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50215 E=    -120.581706131988     steps=  135 RMS= 0.61864E-02 Markov E=    -120.478559558252     t=     3038.2
guidesymopt> initial guidesym value for identity orientation=    -19.63779307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03172380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88119281     iterations=    15 aa      1.32847        -2.97411        0.493107    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83898422     iterations=     7 aa     0.884490         1.46992         1.55126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76022281     iterations=    19 aa     0.152184        0.962146E-02    -1.10245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87560547     iterations=     7 aa     0.264286       -0.379925         3.01612    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03172380     iterations=    15 aa      1.04756       -0.368634        -1.90885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21089822     iterations=     8 aa      1.04944        0.401365         2.23237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15093785     iterations=    13 aa      1.51701        -2.59625        -1.22083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68071301     iterations=    15 aa     -2.14041         1.86998        0.770297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50572825     iterations=    17 aa     0.271681         1.08504        -1.53323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20531619     iterations=    18 aa      1.76377       -0.713081         1.87595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50572825     iterations=    12 aa     0.788358        -2.00454       -0.262328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21089822     iterations=    14 aa     -2.46121       -0.485527         1.02261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15351675     iterations=    15 aa      2.35080        0.469454       -0.696956    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03172380     iterations=    13 aa     -1.19892        -1.88030        0.329512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63332646     iterations=    13 aa     -1.26654        0.702270       -0.786354E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20531619     iterations=     8 aa      1.23705         1.21698        -1.12056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93453838     iterations=     9 aa      1.05926       -0.922781         1.10446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88119281     iterations=     7 aa     0.227813       -0.309990        -1.74980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83898422     iterations=     9 aa      1.26607       -0.974428        -1.10590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50572825     iterations=    16 aa     -1.24548       -0.441163         2.34024    
guidesymopt> BEST orientation guidesym value     -21.03172380     for aa     -1.897009307        -1.145224400       -0.1792885360     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5817061     RMS=    0.6186424292E-02
guidesymcheck> mean and sd:         0.3694147928        0.3141359242 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3947762173        0.3588104694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5316261639        1.7588476561       -3.5968116335
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50216 E=    -119.618704294531     steps=   95 RMS= 0.77666E-02 Markov E=    -120.581706131988     t=     3038.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50217 E=    -119.304984332611     steps=  160 RMS= 0.65347E-02 Markov E=    -120.581706131988     t=     3038.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50218 E=    -118.391803453579     steps=   92 RMS= 0.76903E-02 Markov E=    -120.581706131988     t=     3038.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50219 E=    -119.103063472285     steps=   91 RMS= 0.75543E-02 Markov E=    -120.581706131988     t=     3038.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50220 E=    -118.811888465482     steps=   96 RMS= 0.61023E-02 Markov E=    -120.581706131988     t=     3038.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50221 E=    -119.269337121105     steps=   75 RMS= 0.72139E-02 Markov E=    -120.581706131988     t=     3038.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50222 E=    -120.581361026677     steps=   55 RMS= 0.72721E-02 Markov E=    -120.581706131988     t=     3038.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50223 E=    -119.723976542243     steps=   81 RMS= 0.70366E-02 Markov E=    -120.581361026677     t=     3038.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50224 E=    -120.581598810960     steps=   50 RMS= 0.62648E-02 Markov E=    -120.581361026677     t=     3038.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50225 E=    -118.808377630105     steps=   84 RMS= 0.61661E-02 Markov E=    -120.581598810960     t=     3038.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50226 E=    -119.547940099383     steps=   61 RMS= 0.53721E-02 Markov E=    -120.581598810960     t=     3038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50227 E=    -118.769111978446     steps=   71 RMS= 0.78558E-02 Markov E=    -120.581598810960     t=     3038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50228 E=    -120.193711383635     steps=   70 RMS= 0.63230E-02 Markov E=    -120.581598810960     t=     3038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50229 E=    -120.465864307573     steps=   69 RMS= 0.40969E-02 Markov E=    -120.581598810960     t=     3038.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50230 E=    -118.836721944289     steps=   68 RMS= 0.78257E-02 Markov E=    -120.581598810960     t=     3038.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50231 E=    -120.407746764455     steps=   85 RMS= 0.57892E-02 Markov E=    -120.581598810960     t=     3039.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50232 E=    -120.277036080910     steps=   71 RMS= 0.73291E-02 Markov E=    -120.581598810960     t=     3039.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50233 E=    -119.772135282414     steps=  117 RMS= 0.78824E-02 Markov E=    -120.581598810960     t=     3039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50234 E=    -120.464803864835     steps=   76 RMS= 0.78851E-02 Markov E=    -120.581598810960     t=     3039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50235 E=    -119.023579955067     steps=  107 RMS= 0.60073E-02 Markov E=    -120.581598810960     t=     3039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50236 E=    -120.010583353318     steps=   56 RMS= 0.76553E-02 Markov E=    -120.581598810960     t=     3039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50237 E=    -119.831808942789     steps=  150 RMS= 0.79417E-02 Markov E=    -120.581598810960     t=     3039.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50238 E=    -120.061235457760     steps=   66 RMS= 0.79183E-02 Markov E=    -120.581598810960     t=     3039.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50239 E=    -118.483502357540     steps=  210 RMS= 0.77418E-02 Markov E=    -120.581598810960     t=     3039.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50240 E=    -119.832179338548     steps=   89 RMS= 0.68056E-02 Markov E=    -120.581598810960     t=     3039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50241 E=    -118.227076950738     steps=   76 RMS= 0.74583E-02 Markov E=    -120.581598810960     t=     3039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50242 E=    -118.888208700174     steps=  125 RMS= 0.79587E-02 Markov E=    -120.581598810960     t=     3039.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50243 E=    -120.582029799499     steps=   75 RMS= 0.55941E-02 Markov E=    -120.581598810960     t=     3039.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50244 E=    -120.004061591485     steps=  115 RMS= 0.53635E-02 Markov E=    -120.582029799499     t=     3039.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50245 E=    -120.581803484886     steps=   79 RMS= 0.67736E-02 Markov E=    -120.582029799499     t=     3039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50246 E=    -120.447133917372     steps=   59 RMS= 0.57919E-02 Markov E=    -120.581803484886     t=     3039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50247 E=    -120.281877594466     steps=  119 RMS= 0.76096E-02 Markov E=    -120.581803484886     t=     3039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50248 E=    -118.552601709676     steps=   82 RMS= 0.75915E-02 Markov E=    -120.581803484886     t=     3039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50249 E=    -120.641799336697     steps=   88 RMS= 0.73176E-02 Markov E=    -120.581803484886     t=     3040.0
guidesymopt> initial guidesym value for identity orientation=    -19.73007195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51138291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17648981     iterations=    12 aa    -0.498156         1.09195       -0.265924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73612518     iterations=    13 aa     0.660437       -0.960793        -1.20452    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57031947     iterations=    20 aa      2.10120        0.986590       -0.400736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82534764     iterations=    16 aa     0.401065        -1.86460        -2.16568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43917058     iterations=    12 aa     -1.47668         1.61774        0.693312E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43917058     iterations=    10 aa     -2.08856        -1.84027         1.43364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46703426     iterations=    17 aa    -0.338554         1.09510         2.13410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19295168     iterations=     9 aa      1.13467         1.51751       -0.947865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65359336     iterations=    12 aa    -0.791811        -1.27354        0.318119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43917058     iterations=    14 aa     -2.28237        0.309671        0.766281    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57031947     iterations=     7 aa     0.350331       -0.975002         2.01727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43917058     iterations=    11 aa     0.496975       -0.817230       -0.345848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95259540     iterations=     9 aa     -1.97440         2.41448        0.515057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46703426     iterations=    14 aa     0.245858E-01     1.02820         1.55549    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57031947     iterations=    10 aa      2.16893        0.858847       -0.462701    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57031947     iterations=    13 aa     0.777199       -0.927759         2.63875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46703426     iterations=    19 aa     0.806201        0.449718       -0.360839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46703426     iterations=    27 aa    -0.610683         1.09721         2.49356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80197003     iterations=    13 aa    -0.797792        -1.38835         1.87381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98249287     iterations=    11 aa      1.94355        0.650545        0.914132    
guidesymopt> BEST orientation guidesym value     -20.57031947     for aa     0.7771994496       -0.9277587627         2.638752883     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6417993     RMS=    0.7317640842E-02
guidesymcheck> mean and sd:         0.4472173586        0.3446005783 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5014541507        1.5014541507       -3.5916761052
guidesymcheck> mean and sd:         0.4503546275        0.3524235052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8871494130        3.3886035637       -3.5916761052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50250 E=    -120.637746820984     steps=   95 RMS= 0.65469E-02 Markov E=    -120.641799336697     t=     3040.1
guidesymopt> initial guidesym value for identity orientation=    -19.72191657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60190867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00889553     iterations=    17 aa      1.76472         1.48692         1.41416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06641458     iterations=     6 aa      1.67162       -0.796079         1.79056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55364343     iterations=    12 aa    -0.881210       -0.225351        -1.02103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34548866     iterations=    13 aa      1.22444        -1.73568       -0.387861E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58345982     iterations=     5 aa     -1.58800         1.06595       -0.359185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60190867     iterations=    25 aa      1.02438        -2.41877         1.17183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91422664     iterations=    10 aa     -1.05791        -1.38429        0.964744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06641458     iterations=    11 aa     -1.17711        -1.15253        -1.17413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34548866     iterations=     9 aa      1.85764        -1.09937        0.457047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91565677     iterations=    14 aa    -0.404087        -3.08246       -0.289470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08895610     iterations=     9 aa      1.78939       -0.954708        0.350863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89709198     iterations=    13 aa    -0.590989       -0.147383         1.49333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86448856     iterations=     9 aa     -2.99602       -0.271694        0.185696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95629505     iterations=    11 aa      1.24046        0.797915        0.897767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93524169     iterations=     7 aa     -1.73630        -1.45200        -1.49157    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95629505     iterations=     9 aa      1.28570        0.686752        0.766229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55364343     iterations=     8 aa     0.609977       -0.989384         2.43560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00889553     iterations=    11 aa      2.03379        0.219028        0.743271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38202708     iterations=    11 aa     0.252767       -0.966711       -0.825807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38202708     iterations=    11 aa    -0.190299         2.25383       -0.691916    
guidesymopt> BEST orientation guidesym value     -20.60190867     for aa      1.024375250        -2.418767108         1.171825556     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6377468     RMS=    0.6546938355E-02
guidesymcheck> mean and sd:         0.4047698180        0.2792321231 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3308253855        1.3308253855       -3.0892963846
guidesymcheck> mean and sd:         0.4442050876        0.3279145828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4658287488        1.8416287676       -3.7552122049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50251 E=    -120.696778461383     steps=   57 RMS= 0.53244E-02 Markov E=    -120.637746820984     t=     3040.1
guidesymopt> initial guidesym value for identity orientation=    -19.70631647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.74014621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.93086450     iterations=     7 aa     0.147425E-02   -0.406815         1.82035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.93086450     iterations=     7 aa    -0.238646E-01   -0.398169         1.69519    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64629737     iterations=    16 aa     -2.27734       -0.574144       -0.434059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22648835     iterations=    22 aa      2.14948       -0.619961        0.773359    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64629737     iterations=    18 aa     0.519476        0.660394        0.426401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22648835     iterations=     9 aa     0.235863         1.09993        -1.49556    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64629737     iterations=    23 aa    -0.627345E-01    0.965855         1.78878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07149774     iterations=    15 aa    -0.316698        -1.56237       -0.211516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82941368     iterations=     9 aa     0.882561         1.53099         1.62598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03100737     iterations=     9 aa      1.36840        -1.40740       -0.431219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73922511     iterations=    10 aa     -2.64029        0.717190        0.765170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85197475     iterations=    11 aa      1.93830        0.892502        0.258169    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64629737     iterations=    15 aa    -0.307624         1.00739         2.20879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53011061     iterations=     8 aa     -1.03506        0.180079        -1.78844    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64629737     iterations=    12 aa    -0.573648         1.01302         2.59556    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64629737     iterations=    24 aa    -0.975320        -2.14416        0.468632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07149774     iterations=    12 aa      1.95445       -0.589083         1.95012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07149774     iterations=    17 aa     0.911953        -1.41205        0.981601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07149774     iterations=     8 aa      1.31277        -1.19535         1.36026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66052368     iterations=    15 aa     0.945176E-01    -1.46679        -2.11135    
guidesymopt> BEST orientation guidesym value     -20.64629737     for aa     -2.277338689       -0.5741442743       -0.4340587762     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6967785     RMS=    0.5324369969E-02
guidesymcheck> mean and sd:         0.4057377369        0.2906451471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5858881022        1.5858881022       -3.5356128952
guidesymcheck> mean and sd:         0.3933955576        0.2626121751 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.1976372674        1.9765607438       -2.9033310648
      40        1.2334957931        1.4662945641       -3.7786978171
guidesymcheck> suggest replacing atom       40 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50252 E=     -120.1272772521 steps=  160 RMS= 0.75178E-02                               t=     3040.3
guidesymcheck> suggest replacing atom       27 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50253 E=     -120.1230558887 steps=   59 RMS= 0.55546E-02                               t=     3040.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50254 E=    -119.202659839246     steps=  149 RMS= 0.76738E-02 Markov E=    -120.696778461383     t=     3040.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50255 E=    -119.471007651509     steps=   90 RMS= 0.60499E-02 Markov E=    -120.696778461383     t=     3040.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50256 E=    -119.353411416504     steps=   65 RMS= 0.75405E-02 Markov E=    -120.696778461383     t=     3040.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50257 E=    -119.648538579716     steps=   67 RMS= 0.75191E-02 Markov E=    -120.696778461383     t=     3040.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50258 E=    -120.393321561596     steps=  108 RMS= 0.69202E-02 Markov E=    -120.696778461383     t=     3040.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50259 E=    -120.795924206388     steps=   94 RMS= 0.76909E-02 Markov E=    -120.696778461383     t=     3040.6
guidesymopt> initial guidesym value for identity orientation=    -19.67760763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82080055    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69375413     iterations=    14 aa      1.18286         1.89965        0.234572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25932538     iterations=     7 aa    -0.807708        -1.02640        -2.45697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03055453     iterations=    12 aa      1.42684         1.04053       -0.933409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77349403     iterations=    10 aa     0.652061E-01    0.127763         2.78575    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70493768     iterations=    16 aa      2.03169         1.02293        -1.10694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62789991     iterations=    13 aa    -0.803258E-01    0.968824         1.81007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62789991     iterations=    12 aa     0.754500        0.370955       -0.427033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61667273     iterations=    13 aa    -0.170443         2.40366        -1.32638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62789991     iterations=    27 aa     0.202722        -2.50766        0.917678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82080055     iterations=    11 aa     0.261093E-01   -0.229490        -1.46141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74579374     iterations=    16 aa     -1.90932         1.77238        0.464916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62789991     iterations=    13 aa     0.904012       -0.630360        -2.39266    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91537656     iterations=     7 aa     0.952406         1.46881         1.53479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62789991     iterations=    14 aa     0.454565        0.715514        0.603792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62789991     iterations=    21 aa     0.811283        -2.50362         1.08658    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69375413     iterations=    14 aa      1.10651         1.95004        0.278757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27166695     iterations=    11 aa     -1.20143       -0.986309         2.83953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84210984     iterations=    12 aa      1.03360       -0.927005         1.02653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27166695     iterations=    21 aa     -1.10543        -1.39591         3.14116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25932538     iterations=    15 aa     -2.35425        0.139763E-01    0.931818    
guidesymopt> BEST orientation guidesym value     -20.69375413     for aa      1.182856065         1.899653319        0.2345720744     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7959242     RMS=    0.7690854606E-02
guidesymcheck> mean and sd:         0.4262371078        0.3556041692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5129904067        1.5129904067       -3.6351067132
guidesymcheck> mean and sd:         0.4131860215        0.3371360726 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6455430727        3.1585334793       -3.6351067132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50260 E=    -120.743930135486     steps=  120 RMS= 0.69275E-02 Markov E=    -120.795924206388     t=     3040.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50261 E=    -120.128157736075     steps=   98 RMS= 0.63814E-02 Markov E=    -120.795924206388     t=     3040.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50262 E=    -120.370751788999     steps=  107 RMS= 0.79402E-02 Markov E=    -120.795924206388     t=     3040.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50263 E=    -120.616291532282     steps=   86 RMS= 0.48978E-02 Markov E=    -120.795924206388     t=     3040.9
guidesymopt> initial guidesym value for identity orientation=    -19.98647512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08224106    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09290929     iterations=     7 aa     0.371067        0.510681       -0.820996    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20070157     iterations=    12 aa     0.799214         1.50189       -0.509300    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20070157     iterations=    12 aa    -0.557030        -1.36852       -0.384539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08224106     iterations=    21 aa     -3.03462        0.132913       -0.902060E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.20359416     iterations=    11 aa      1.96065        0.422186        0.813062    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79563417     iterations=    15 aa     0.800476        0.285827       -0.688334    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79563417     iterations=    13 aa    -0.891696E-01    0.961127         1.78280    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79563417     iterations=     8 aa     0.446451        0.716765        0.573738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17383193     iterations=     7 aa    -0.789569        0.533138        0.115726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20070157     iterations=    12 aa     -2.19844        0.515830         2.02639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40771142     iterations=     7 aa     0.504915       -0.466140        0.461842E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90150559     iterations=    14 aa      2.07435        0.889402        -1.19414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31159739     iterations=     9 aa     -1.13672       -0.817472         2.69895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41679109     iterations=    13 aa     0.436862       -0.900427       -0.488165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24920644     iterations=    13 aa    -0.922240         2.12905         1.51955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41679109     iterations=    15 aa    -0.659181        -1.09723        -2.25740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03279667     iterations=    10 aa     -1.19511         3.00900        0.290735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13085427     iterations=    13 aa    -0.226174         2.50358        -2.25217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03279667     iterations=     7 aa      2.75669         1.07152        0.160159    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98088249     iterations=     7 aa      1.13412        0.109540       -0.349426    
guidesymopt> BEST orientation guidesym value     -20.79563417     for aa    -0.8916961674E-01    0.9611271755         1.782801985     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6162915     RMS=    0.4897810648E-02
guidesymcheck> mean and sd:         0.4050234775        0.2814708738 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5288613931        1.5288613931       -2.8800921856
guidesymcheck> mean and sd:         0.4096093656        0.2683072589 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50264 E=    -119.992772994717     steps=   62 RMS= 0.66554E-02 Markov E=    -120.616291532282     t=     3041.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50265 E=    -119.354279599593     steps=  124 RMS= 0.65350E-02 Markov E=    -120.616291532282     t=     3041.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50266 E=    -119.764577647075     steps=   94 RMS= 0.49660E-02 Markov E=    -120.616291532282     t=     3041.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50267 E=    -118.841853052117     steps=   94 RMS= 0.78775E-02 Markov E=    -120.616291532282     t=     3041.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50268 E=    -119.507026880061     steps=  106 RMS= 0.74452E-02 Markov E=    -120.616291532282     t=     3041.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50269 E=    -120.464457044603     steps=   70 RMS= 0.62072E-02 Markov E=    -120.616291532282     t=     3041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50270 E=    -120.276987767367     steps=  105 RMS= 0.73087E-02 Markov E=    -120.616291532282     t=     3041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50271 E=    -120.616037769594     steps=   66 RMS= 0.64857E-02 Markov E=    -120.616291532282     t=     3041.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50272 E=    -118.778248295097     steps=  212 RMS= 0.67191E-02 Markov E=    -120.616037769594     t=     3041.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50273 E=    -119.955576739345     steps=   72 RMS= 0.58703E-02 Markov E=    -120.616037769594     t=     3041.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50274 E=    -120.615915040309     steps=   64 RMS= 0.74211E-02 Markov E=    -120.616037769594     t=     3041.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50275 E=    -120.615573623900     steps=   65 RMS= 0.69939E-02 Markov E=    -120.615915040309     t=     3041.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50276 E=    -119.663451641056     steps=  102 RMS= 0.65825E-02 Markov E=    -120.615573623900     t=     3041.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50277 E=    -118.978601629033     steps=  121 RMS= 0.70629E-02 Markov E=    -120.615573623900     t=     3041.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50278 E=    -118.850871219839     steps=  107 RMS= 0.39342E-02 Markov E=    -120.615573623900     t=     3041.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50279 E=    -119.787968902512     steps=   86 RMS= 0.68399E-02 Markov E=    -120.615573623900     t=     3041.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50280 E=    -120.439915648991     steps=   49 RMS= 0.75706E-02 Markov E=    -120.615573623900     t=     3041.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50281 E=    -119.462258950941     steps=   89 RMS= 0.70392E-02 Markov E=    -120.615573623900     t=     3041.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50282 E=    -120.012793217206     steps=   93 RMS= 0.70602E-02 Markov E=    -120.615573623900     t=     3042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50283 E=    -119.323089809722     steps=  119 RMS= 0.55029E-02 Markov E=    -120.615573623900     t=     3042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50284 E=    -119.875581514231     steps=  109 RMS= 0.46754E-02 Markov E=    -120.615573623900     t=     3042.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50285 E=    -118.563112937626     steps=   86 RMS= 0.78860E-02 Markov E=    -120.615573623900     t=     3042.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50286 E=    -119.885505461298     steps=   84 RMS= 0.31800E-02 Markov E=    -120.615573623900     t=     3042.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50287 E=    -119.057979547646     steps=  102 RMS= 0.77766E-02 Markov E=    -120.615573623900     t=     3042.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50288 E=    -119.907877706377     steps=   83 RMS= 0.48257E-02 Markov E=    -120.615573623900     t=     3042.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50289 E=    -119.417324721418     steps=  154 RMS= 0.75033E-02 Markov E=    -120.615573623900     t=     3042.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50290 E=    -120.617255243059     steps=  154 RMS= 0.55320E-02 Markov E=    -120.615573623900     t=     3042.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50291 E=    -120.278287254592     steps=   98 RMS= 0.52052E-02 Markov E=    -120.617255243059     t=     3042.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50292 E=    -118.994931145557     steps=  124 RMS= 0.60807E-02 Markov E=    -120.617255243059     t=     3042.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50293 E=    -119.270405663832     steps=  126 RMS= 0.68965E-02 Markov E=    -120.617255243059     t=     3042.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50294 E=    -119.944719186449     steps=   71 RMS= 0.59652E-02 Markov E=    -120.617255243059     t=     3042.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50295 E=    -120.049286962631     steps=   92 RMS= 0.69767E-02 Markov E=    -120.617255243059     t=     3042.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50296 E=    -120.746582708969     steps=   79 RMS= 0.74888E-02 Markov E=    -120.617255243059     t=     3042.9
guidesymopt> initial guidesym value for identity orientation=    -19.85585830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79643450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59146481     iterations=    16 aa     -2.17737         1.18048        -1.25222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27733716     iterations=    26 aa      1.81922       -0.352442         2.26090    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79643450     iterations=    11 aa     -1.15549       -0.238041        -1.03483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31656248     iterations=     8 aa     0.173935E-02   -0.235153         1.36891    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79643450     iterations=    12 aa      2.03961        0.474329       -0.693968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47116298     iterations=    14 aa     0.416599         1.01526        -2.19650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31656248     iterations=    11 aa    -0.268824        0.157060        -2.82390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41596009     iterations=     9 aa      1.16708        -2.06236         1.13495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17921669     iterations=    20 aa     -1.28658       -0.671003        0.700190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17921669     iterations=    22 aa    -0.935745         1.35379        -1.64324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04631814     iterations=     8 aa     -1.04961        -2.10234       -0.243688    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79643450     iterations=    14 aa    -0.794718       -0.789184       -0.632793E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47116298     iterations=    10 aa      1.70867        -1.49940        0.517316E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41413470     iterations=    16 aa      1.12548       -0.583759        0.694215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59146481     iterations=    20 aa      1.11515       -0.372403        -1.81807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92269914     iterations=     7 aa     0.726981E-01    0.332221        -1.94978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59146481     iterations=    13 aa     -1.11474        -1.86018        0.402403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06561929     iterations=    12 aa     0.411209        -1.56011        -2.13986    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79643450     iterations=    18 aa      2.16078        0.391723E-01   -0.940594    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79643450     iterations=    11 aa     -1.08039       -0.400314       -0.767110    
guidesymopt> BEST orientation guidesym value     -20.79643450     for aa    -0.7947176480       -0.7891843518       -0.6327930872E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7465827     RMS=    0.7488754876E-02
guidesymcheck> mean and sd:         0.4335890763        0.3142993164 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.4302720031        1.4302720031       -3.5714646788
      58        1.4332236918        1.4332236918       -3.7146671108
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50297 E=     -119.9334199294 steps=   80 RMS= 0.69267E-02                               t=     3042.9
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50298 E=     -120.7465191205 steps=   39 RMS= 0.77823E-02                               t=     3043.0
guidesymcheck> mean and sd:         0.4530973145        0.3740759612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0656338558        3.4959058588       -3.5731474566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50299 E=    -119.901981818654     steps=   93 RMS= 0.64125E-02 Markov E=    -120.746582708969     t=     3043.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50300 E=    -120.010951228884     steps=   78 RMS= 0.65785E-02 Markov E=    -120.746582708969     t=     3043.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50301 E=    -120.763385295459     steps=   72 RMS= 0.73085E-02 Markov E=    -120.746582708969     t=     3043.1
guidesymopt> initial guidesym value for identity orientation=    -19.95612681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00607433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54160929     iterations=     7 aa      1.60535        -1.86511         1.36259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18048431     iterations=     7 aa     0.865536         2.28871         1.31011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61689063     iterations=     9 aa     -1.78072         1.15677        0.211445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44581438     iterations=    11 aa      2.96272       -0.550574       -0.286003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10892901     iterations=    15 aa     0.925101         1.12707         1.49968    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00607433     iterations=    17 aa    -0.793486       -0.812225        0.521229E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10892901     iterations=     7 aa      1.27099       -0.292429       -0.373466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41325998     iterations=    13 aa    -0.996938        -2.49894        -1.66387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25909537     iterations=     9 aa    -0.394819         1.26175       -0.833398    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00607433     iterations=    12 aa    -0.536989        -1.02030        0.566250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24031048     iterations=     4 aa    -0.723586        0.960046       -0.486962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55645652     iterations=     7 aa    -0.728230        0.976596         2.68138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41829060     iterations=    11 aa     -2.36696        0.423881         1.86255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25909537     iterations=    17 aa      2.04745        0.780866         1.48062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65292357     iterations=    25 aa    -0.601037         1.21280         2.43291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18469774     iterations=     8 aa     0.415068        0.699356         2.15507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41829060     iterations=    18 aa     0.975055         1.59302       -0.636055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31640609     iterations=    11 aa      2.31289         1.17449       -0.113063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18048431     iterations=    11 aa    -0.371231        -1.30796         2.26628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44581438     iterations=    16 aa    -0.245400       -0.130559E-01    -1.56947    
guidesymopt> BEST orientation guidesym value     -21.00607433     for aa    -0.5369893025        -1.020304664        0.5662495280     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7633853     RMS=    0.7308534053E-02
guidesymcheck> mean and sd:         0.4298224308        0.3227976582 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4520046730        0.3824361613 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.9565415082        3.2719216967       -3.6254827681
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50302 E=    -120.607887158275     steps=  108 RMS= 0.71091E-02 Markov E=    -120.763385295459     t=     3043.2
guidesymopt> initial guidesym value for identity orientation=    -19.77352719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58192184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04760145     iterations=    15 aa      1.56769        -1.72397        0.574281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41632009     iterations=    16 aa     0.434365       -0.759797       -0.755765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22767566     iterations=     8 aa      1.16586        0.426047        0.707873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31478450     iterations=     8 aa     0.111419E-01   -0.270610         1.45973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32571582     iterations=    16 aa    -0.355682E-01    0.465908        0.535171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52170597     iterations=    10 aa     -2.40517         1.06848        -1.03925    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00069744     iterations=    12 aa     -1.88506        0.210256       -0.418306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38817320     iterations=    11 aa    -0.643292        0.596163        0.267074E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11523665     iterations=    12 aa      1.39279        0.634906         1.23598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94376783     iterations=    14 aa      1.36937        -1.10643        0.889606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04013653     iterations=     9 aa      1.43519        -1.27786        -1.72996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04013653     iterations=    16 aa     -1.12945        -1.09429        0.519806    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58192184     iterations=    16 aa      1.62835         1.11994       -0.216870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09767383     iterations=     8 aa     0.274753        0.711160       -0.267798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11523665     iterations=    12 aa     0.734497        -1.33630        -1.20832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58192184     iterations=     8 aa    -0.654741       -0.981384        0.377305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41632009     iterations=    13 aa     0.729421       -0.444587        0.189466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22767566     iterations=    11 aa    -0.561330         2.27180        -1.54864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90761604     iterations=    13 aa    -0.757452        0.962568        -1.64763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95864864     iterations=     9 aa     0.159632        0.291036         1.77982    
guidesymopt> BEST orientation guidesym value     -20.58192184     for aa      1.628352380         1.119938740       -0.2168704296     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6078872     RMS=    0.7109089142E-02
guidesymcheck> mean and sd:         0.4989196524        0.4493561690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.6861031881        2.6861031881       -3.5958861277
guidesymcheck> mean and sd:         0.5043120605        0.4176382983 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.8868840578        2.8744569904       -2.8518599480
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50303 E=    -120.307152359330     steps=  138 RMS= 0.61328E-02 Markov E=    -120.607887158275     t=     3043.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50304 E=    -120.452102096062     steps=  116 RMS= 0.77271E-02 Markov E=    -120.607887158275     t=     3043.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50305 E=    -119.953090408191     steps=  126 RMS= 0.72031E-02 Markov E=    -120.607887158275     t=     3043.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50306 E=    -120.717648029926     steps=  128 RMS= 0.72936E-02 Markov E=    -120.607887158275     t=     3043.5
guidesymopt> initial guidesym value for identity orientation=    -19.65284346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48111750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75383818     iterations=     8 aa     -1.91362       -0.722776         2.38596    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50452704     iterations=    16 aa    -0.371452        0.825514       -0.773415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24207834     iterations=     8 aa     -1.18525        0.982789        -2.86046    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50452704     iterations=    19 aa    -0.845328        0.312482        0.708210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84656448     iterations=    10 aa     0.249907       -0.719165        0.192877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27198968     iterations=    11 aa      1.88674        0.840385       -0.563881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24207834     iterations=    12 aa    -0.984000       -0.347026        -1.09680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43718671     iterations=    12 aa     -2.30927       -0.412881         1.11422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99994655     iterations=     9 aa    -0.956152         1.31791        0.826158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43718671     iterations=    28 aa     -1.81962       -0.736598        -3.23067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84593713     iterations=    10 aa    -0.161743        -1.86240       -0.190030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10548004     iterations=    10 aa     0.242629        0.981664        0.435141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80234170     iterations=     9 aa    -0.203387        -1.91269         2.24152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79689190     iterations=    10 aa     0.752318         2.73477        0.507615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87577404     iterations=     8 aa      1.41412       -0.981341       -0.640533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43718671     iterations=     8 aa    -0.799074        -1.14261        -2.40809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79689190     iterations=     8 aa      1.85880        -2.28018       -0.623793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97790450     iterations=     9 aa     0.380933       -0.261510         3.08193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27198968     iterations=    12 aa     0.444418        -1.25443         1.82814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98284303     iterations=     7 aa      1.33773         2.16930        0.692099E-01
guidesymopt> BEST orientation guidesym value     -20.50452704     for aa    -0.8453284553        0.3124820595        0.7082100293     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7176480     RMS=    0.7293560046E-02
guidesymcheck> mean and sd:         0.4617403616        0.3014855539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706716117        0.3328921890 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50307 E=    -118.692805969088     steps=  120 RMS= 0.69871E-02 Markov E=    -120.717648029926     t=     3043.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50308 E=    -120.251121832572     steps=   63 RMS= 0.77017E-02 Markov E=    -120.717648029926     t=     3043.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50309 E=    -120.728717584660     steps=   82 RMS= 0.68120E-02 Markov E=    -120.717648029926     t=     3043.7
guidesymopt> initial guidesym value for identity orientation=    -19.62674836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23193004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64253237     iterations=    11 aa     0.967898        0.330861       -0.612091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04512574     iterations=    20 aa     -2.14722       -0.240857        -1.76224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91824614     iterations=    13 aa      1.70565       -0.316917E-01   -0.849775E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32522324     iterations=    12 aa     -1.34477        0.434866        -1.99350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74574151     iterations=    13 aa     -1.09747        -1.62525        -1.39141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96888320     iterations=    13 aa    -0.327002         1.56040        0.831211    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64253237     iterations=     7 aa     -1.56085        -1.46135        0.103227    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03925762     iterations=     9 aa      1.76071         1.76014         1.79017    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64253237     iterations=     8 aa     0.817186        0.585796       -0.778989E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04512574     iterations=    14 aa    -0.832002         1.27496         1.21365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38846970     iterations=    10 aa    -0.932397        0.671359E-01     1.24119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10905389     iterations=     9 aa     -2.44685        -1.24022       -0.525430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83831224     iterations=    16 aa     -2.28831       -0.439931        0.467167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82881339     iterations=     9 aa     -1.34197         1.10104       -0.408433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10905389     iterations=     9 aa     0.307905        -2.63799        0.270872    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64253237     iterations=     8 aa    -0.127346         1.17718         1.82875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93388949     iterations=     6 aa    -0.340813        -2.33566         1.55971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91824614     iterations=     8 aa     -1.43460       -0.718295E-01    0.190212E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04447012     iterations=    11 aa     -2.30622        -1.69995         1.10186    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64253237     iterations=    12 aa    -0.728324        -2.08802        0.656598    
guidesymopt> BEST orientation guidesym value     -20.64253237     for aa     0.9678980146        0.3308609886       -0.6120907958     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7287176     RMS=    0.6812043026E-02
guidesymcheck> mean and sd:         0.4375868314        0.3209654510 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.4115715162        1.4115715162       -2.5899495220
      47        1.5895284199        1.5895284199       -3.9675302075
guidesymcheck> suggest replacing atom       47 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50310 E=     -120.0503357380 steps=   73 RMS= 0.73636E-02                               t=     3043.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50311 E=     -120.6871903509 steps=   57 RMS= 0.74430E-02                               t=     3043.8
guidesymcheck> mean and sd:         0.4532074196        0.3389186399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50312 E=    -119.188586573916     steps=   81 RMS= 0.62199E-02 Markov E=    -120.728717584660     t=     3043.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50313 E=    -118.866087264365     steps=  106 RMS= 0.79709E-02 Markov E=    -120.728717584660     t=     3043.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50314 E=    -120.051571913044     steps=   75 RMS= 0.77301E-02 Markov E=    -120.728717584660     t=     3044.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50315 E=    -120.728456434507     steps=   69 RMS= 0.66723E-02 Markov E=    -120.728717584660     t=     3044.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50316 E=    -119.328485662357     steps=  115 RMS= 0.67165E-02 Markov E=    -120.728456434507     t=     3044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50317 E=    -119.625787603468     steps=   89 RMS= 0.51549E-02 Markov E=    -120.728456434507     t=     3044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50318 E=    -119.670471605046     steps=   92 RMS= 0.70304E-02 Markov E=    -120.728456434507     t=     3044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50319 E=    -120.540636845744     steps=   89 RMS= 0.64587E-02 Markov E=    -120.728456434507     t=     3044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50320 E=    -121.011390245799     steps=  105 RMS= 0.62222E-02 Markov E=    -120.728456434507     t=     3044.3
guidesymopt> initial guidesym value for identity orientation=    -19.91388992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45832453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01534635     iterations=     8 aa     -1.22044        0.587749       -0.560970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03780565     iterations=    12 aa     -3.17794       -0.439744        0.143045    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45832453     iterations=    20 aa     0.978843       -0.413795        0.824880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67105184     iterations=    18 aa     0.608011         1.43250       -0.123727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39518667     iterations=    11 aa     -1.12945        0.413665        -2.21772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32549422     iterations=     9 aa     -1.22252        -2.35016        -1.26078    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67105184     iterations=     8 aa     -1.06004         1.41727         1.47849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01534635     iterations=    12 aa      1.43594        -1.22848       -0.827833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32549422     iterations=     9 aa    -0.350070        0.876257       -0.877846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39518667     iterations=    17 aa    -0.897847       -0.382440       -0.864205    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45832453     iterations=    16 aa     -2.33020       -0.433083         1.15437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87321393     iterations=    15 aa    -0.365591         1.68955        0.187903    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49025170     iterations=    22 aa     0.978781       -0.848557        -2.74619    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49025170     iterations=    19 aa     -2.43560        0.313082       -0.924374    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18048033     iterations=     8 aa    -0.239649       -0.874165        -1.85591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75096866     iterations=    12 aa    -0.603519         1.97529         2.16760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03780565     iterations=    13 aa     -3.14445       -0.668932        0.134871    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49977108     iterations=    16 aa     0.438532        -2.38023         1.18327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39518667     iterations=    11 aa      2.41341       -0.683631        -1.16548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87321393     iterations=     8 aa      1.05677         1.50398        -1.01231    
guidesymopt> BEST orientation guidesym value     -20.49977108     for aa     0.4385316396        -2.380228272         1.183270776     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0113902     RMS=    0.6222152898E-02
guidesymcheck> mean and sd:         0.4677681329        0.3663968549 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7523406920        1.7523406920       -3.5976695583
guidesymcheck> mean and sd:         0.4492569599        0.3123423959 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50321 E=    -121.012863247896     steps=   56 RMS= 0.60223E-02 Markov E=    -121.011390245799     t=     3044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50322 E=    -119.153892334174     steps=  108 RMS= 0.76157E-02 Markov E=    -121.012863247896     t=     3044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50323 E=    -119.375923017701     steps=  144 RMS= 0.74769E-02 Markov E=    -121.012863247896     t=     3044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50324 E=    -119.935777947420     steps=   71 RMS= 0.72102E-02 Markov E=    -121.012863247896     t=     3044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50325 E=    -119.803400318438     steps=  103 RMS= 0.63064E-02 Markov E=    -121.012863247896     t=     3044.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50326 E=    -120.190122072736     steps=  109 RMS= 0.78878E-02 Markov E=    -121.012863247896     t=     3044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50327 E=    -119.806552667172     steps=  101 RMS= 0.78290E-02 Markov E=    -121.012863247896     t=     3044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50328 E=    -121.011444823734     steps=   75 RMS= 0.78984E-02 Markov E=    -121.012863247896     t=     3044.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50329 E=    -121.128255542021     steps=  126 RMS= 0.75099E-02 Markov E=    -121.011444823734     t=     3044.8
guidesymopt> initial guidesym value for identity orientation=    -19.72248295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18515674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89794394     iterations=     8 aa    -0.880615        -3.06715        0.253355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67299346     iterations=     9 aa     -1.81342        0.102843         1.83807    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25436660     iterations=    10 aa     0.337508        -2.09728       -0.946797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38382990     iterations=    18 aa      1.04401        -2.40916         1.03012    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.38382990     iterations=    16 aa      2.99772        -1.11501         1.27040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37575619     iterations=    16 aa     -1.04899        0.984631E-01    -1.58002    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38382990     iterations=    12 aa    -0.405489        -2.36788        0.560623    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38382990     iterations=    10 aa     0.942411       -0.175477        -1.89196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79079683     iterations=     8 aa    -0.192631       -0.537879         1.01514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29477244     iterations=    13 aa    -0.132181       -0.960276        -1.93744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00191284     iterations=    11 aa     -1.32267        0.441135        -2.09134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25436660     iterations=    12 aa    -0.867826        -2.24138        -1.49877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95911742     iterations=    10 aa    -0.438194       -0.185836        0.835254    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38382990     iterations=    16 aa     0.959134       -0.388045        -2.25624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29477244     iterations=     9 aa    -0.158067         2.47630       -0.791596    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.38382990     iterations=    15 aa     0.941284       -0.167906        -1.87808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95911742     iterations=    10 aa    -0.417311        0.239667       -0.975695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37575619     iterations=    14 aa      2.37397       -0.434805       -0.990840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32131804     iterations=    11 aa     -2.22576       -0.428006       -0.794148    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41752167     iterations=    20 aa     -1.61399         1.36794        0.180385    
guidesymopt> BEST orientation guidesym value     -20.41752167     for aa     -1.613985009         1.367935956        0.1803849158     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1282555     RMS=    0.7509866813E-02
guidesymcheck> mean and sd:         0.4822004763        0.3871197074 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4909478406        0.3788007068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7686466932        1.9428776141       -3.3286124171
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50330 E=    -120.188481540607     steps=   79 RMS= 0.77324E-02 Markov E=    -121.128255542021     t=     3044.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50331 E=    -120.010216152923     steps=   91 RMS= 0.78021E-02 Markov E=    -121.128255542021     t=     3045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50332 E=    -120.595620044235     steps=  116 RMS= 0.76195E-02 Markov E=    -121.128255542021     t=     3045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50333 E=    -119.821334995344     steps=  147 RMS= 0.57042E-02 Markov E=    -121.128255542021     t=     3045.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50334 E=    -119.244573313724     steps=   85 RMS= 0.63393E-02 Markov E=    -121.128255542021     t=     3045.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50335 E=    -120.706716869407     steps=   97 RMS= 0.75829E-02 Markov E=    -121.128255542021     t=     3045.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50336 E=    -119.485074326324     steps=  142 RMS= 0.62784E-02 Markov E=    -121.128255542021     t=     3045.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50337 E=    -120.135906029105     steps=  117 RMS= 0.47591E-02 Markov E=    -121.128255542021     t=     3045.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50338 E=    -120.772588991465     steps=   65 RMS= 0.77372E-02 Markov E=    -121.128255542021     t=     3045.4
guidesymopt> initial guidesym value for identity orientation=    -19.94649701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52812072    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52812072     iterations=     9 aa     0.997165         2.20809        -1.24262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16386817     iterations=    10 aa     -1.81767         2.39044       -0.373549E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19722152     iterations=    11 aa      1.34493         1.72825        0.116948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95129154     iterations=     7 aa     -1.06187       -0.985664        0.690544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16386817     iterations=     7 aa      3.01644        -1.23745       -0.111156    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52812072     iterations=    14 aa     -1.14333         1.78096       -0.167290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16386817     iterations=     9 aa      2.77989         1.49868       -0.215907    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55892016     iterations=    13 aa    -0.539375        -2.20577        0.574144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01440215     iterations=    13 aa     0.327560        -2.12495       -0.995573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52812072     iterations=    14 aa      1.10276         2.18581        -1.27967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22038200     iterations=    11 aa    -0.874104        0.244212         1.09882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19722152     iterations=    13 aa      2.34707       -0.646119E-01   -0.898399    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55892016     iterations=     8 aa     0.926325        0.291033       -0.925337    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55892016     iterations=    12 aa     -2.16480       -0.669399       -0.552544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16386817     iterations=    14 aa     -2.66081         1.41478        0.841537E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80635884     iterations=    10 aa    -0.726717E-01     1.79358        -2.15828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90874049     iterations=    10 aa     0.911386        -1.02749        -1.59091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74198366     iterations=     8 aa     -1.34413         1.36194         1.67210    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.55892016     iterations=    21 aa     -1.08762        0.958080         2.87447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10720136     iterations=    14 aa    -0.454951        -1.01236        -2.52728    
guidesymopt> BEST orientation guidesym value     -20.55892016     for aa     0.9263252158        0.2910326750       -0.9253371186     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7725890     RMS=    0.7737235306E-02
guidesymcheck> mean and sd:         0.4607636856        0.3228158701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9930467761        1.9930467761       -3.4601239320
guidesymcheck> mean and sd:         0.4569424636        0.3036124905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7335192337        2.3018662800       -3.5010814255
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50339 E=    -120.391004468149     steps=   73 RMS= 0.66238E-02 Markov E=    -120.772588991465     t=     3045.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50340 E=    -119.751516631389     steps=   74 RMS= 0.64799E-02 Markov E=    -120.772588991465     t=     3045.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50341 E=    -119.934543642288     steps=  106 RMS= 0.78213E-02 Markov E=    -120.772588991465     t=     3045.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50342 E=    -119.910052061625     steps=  116 RMS= 0.72184E-02 Markov E=    -120.772588991465     t=     3045.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50343 E=    -119.732067274124     steps=   81 RMS= 0.75202E-02 Markov E=    -120.772588991465     t=     3045.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50344 E=    -121.034089556073     steps=  146 RMS= 0.71396E-02 Markov E=    -120.772588991465     t=     3045.8
guidesymopt> initial guidesym value for identity orientation=    -19.99644115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51690121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82524040     iterations=    10 aa      1.70695        0.545596        -1.32947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93596080     iterations=     8 aa    -0.986941        -1.45783       -0.702773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51690121     iterations=    15 aa      1.23868        0.574509         2.30264    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51690121     iterations=    11 aa     0.576802         2.24645        -1.08172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82524040     iterations=    11 aa      1.70543        -1.06798         2.06162    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51690121     iterations=    12 aa     0.952167         2.20346        -1.22962    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62984169     iterations=    13 aa     -1.82931         2.25072        -1.49244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15333791     iterations=     6 aa    -0.254695         1.07339        -1.72064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51690121     iterations=    17 aa     -2.28187        -1.08453         1.39636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28482715     iterations=    11 aa      1.76674         1.26737       -0.244990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68778546     iterations=    11 aa     0.400866        -1.56384       -0.650065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99791667     iterations=     6 aa     -1.88868         1.52330         1.76847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51690121     iterations=    20 aa      1.00808       -0.387655        0.907352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87493852     iterations=     7 aa     0.158201E-01     1.83839        -2.23154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37912133     iterations=     8 aa    -0.203380E-01    0.944148        -1.35902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24410729     iterations=    15 aa    -0.411068E-01   -0.120819        -1.77175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37912133     iterations=    10 aa     0.460128        -2.29651       -0.569456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28482715     iterations=    15 aa    -0.761019       -0.619285       -0.280560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00216185     iterations=     8 aa     0.218263       -0.355453         2.06204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86178441     iterations=    13 aa      1.37662         1.08683        0.572565    
guidesymopt> BEST orientation guidesym value     -20.62984169     for aa     -1.829313989         2.250719312        -1.492444402     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0340896     RMS=    0.7139561830E-02
guidesymcheck> mean and sd:         0.4698055686        0.3442324425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7825167256        1.7825167256       -3.5937008791
guidesymcheck> mean and sd:         0.4534337195        0.2973938598 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50345 E=    -119.245148732303     steps=  114 RMS= 0.63845E-02 Markov E=    -121.034089556073     t=     3045.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50346 E=    -120.734710785840     steps=  119 RMS= 0.61941E-02 Markov E=    -121.034089556073     t=     3046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50347 E=    -120.408995120581     steps=  109 RMS= 0.60447E-02 Markov E=    -121.034089556073     t=     3046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50348 E=    -120.086119742589     steps=   81 RMS= 0.55523E-02 Markov E=    -121.034089556073     t=     3046.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50349 E=    -120.179479228918     steps=   94 RMS= 0.59687E-02 Markov E=    -121.034089556073     t=     3046.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50350 E=    -120.568097418975     steps=  114 RMS= 0.69296E-02 Markov E=    -121.034089556073     t=     3046.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50351 E=    -120.301101535943     steps=  142 RMS= 0.54074E-02 Markov E=    -121.034089556073     t=     3046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50352 E=    -119.941330585111     steps=   78 RMS= 0.75894E-02 Markov E=    -121.034089556073     t=     3046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50353 E=    -120.289010128326     steps=  160 RMS= 0.68925E-02 Markov E=    -121.034089556073     t=     3046.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50354 E=    -119.284935741327     steps=   79 RMS= 0.72445E-02 Markov E=    -121.034089556073     t=     3046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50355 E=    -120.166653539921     steps=   71 RMS= 0.75883E-02 Markov E=    -121.034089556073     t=     3046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50356 E=    -119.812951755148     steps=   97 RMS= 0.64043E-02 Markov E=    -121.034089556073     t=     3046.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50357 E=    -120.349032614839     steps=  112 RMS= 0.39438E-02 Markov E=    -121.034089556073     t=     3046.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50358 E=    -119.593834773507     steps=  163 RMS= 0.71361E-02 Markov E=    -121.034089556073     t=     3046.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50359 E=    -121.489081524243     steps=  126 RMS= 0.63299E-02 Markov E=    -121.034089556073     t=     3046.8
guidesymopt> initial guidesym value for identity orientation=    -19.93441148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16381358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02775725     iterations=     6 aa     -1.24692       -0.704103         1.16129    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41842079     iterations=    13 aa    -0.572778        -1.20518        -2.09886    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42873284     iterations=     9 aa     -1.06277       -0.293330        -1.14651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81358745     iterations=     8 aa      2.80964        0.792358E-01   -0.455310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13534775     iterations=    12 aa    -0.903992        0.449003       -0.137292E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41842079     iterations=    25 aa      1.28814         2.12722        -1.40905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77915067     iterations=    16 aa    -0.310820       -0.280778         2.27604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87298115     iterations=    18 aa      1.45514         1.02343        0.558199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02775725     iterations=    11 aa     -1.18482        0.658693       -0.555120    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68397742     iterations=     8 aa     0.455700        -2.44921        0.858752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41842079     iterations=    13 aa      1.03060         2.18857        -1.32187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41842079     iterations=    12 aa      1.04461       -0.364010        0.883939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13771278     iterations=    10 aa      1.90798         1.58940         1.12706    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70024086     iterations=    12 aa     -1.48144        -1.60649        0.350097E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85142829     iterations=    12 aa     -2.02908        0.607943         1.15072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13771278     iterations=    15 aa    -0.978177       -0.159755         1.04611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13771278     iterations=    15 aa      2.18016        0.841555        0.831805    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70024086     iterations=    13 aa     0.491699        -2.35920         1.03845    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70024086     iterations=    12 aa      1.11122       -0.433115        -2.11523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02775725     iterations=     9 aa     0.616488        -2.00970        -1.47141    
guidesymopt> BEST orientation guidesym value     -20.70024086     for aa     0.4916989187        -2.359200892         1.038451400     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4890815     RMS=    0.6329909420E-02
guidesymcheck> mean and sd:         0.4608567686        0.3238160315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6466706130        1.6466706130       -3.4262160746
guidesymcheck> mean and sd:         0.4345316721        0.2694748086 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50360 E=    -119.473007218155     steps=  149 RMS= 0.50484E-02 Markov E=    -121.489081524243     t=     3046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50361 E=    -120.165028996623     steps=   74 RMS= 0.76649E-02 Markov E=    -121.489081524243     t=     3046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50362 E=    -120.740606953842     steps=   56 RMS= 0.68539E-02 Markov E=    -121.489081524243     t=     3047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50363 E=    -120.922796133563     steps=  133 RMS= 0.79821E-02 Markov E=    -121.489081524243     t=     3047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50364 E=    -121.489835057385     steps=   66 RMS= 0.76000E-02 Markov E=    -121.489081524243     t=     3047.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50365 E=    -121.489390494548     steps=   64 RMS= 0.73445E-02 Markov E=    -121.489835057385     t=     3047.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50366 E=    -119.891976650762     steps=  195 RMS= 0.62477E-02 Markov E=    -121.489390494548     t=     3047.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50367 E=    -119.569203572639     steps=  123 RMS= 0.78427E-02 Markov E=    -121.489390494548     t=     3047.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50368 E=    -120.572230488870     steps=   64 RMS= 0.53273E-02 Markov E=    -121.489390494548     t=     3047.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50369 E=    -120.027741301001     steps=  102 RMS= 0.69088E-02 Markov E=    -121.489390494548     t=     3047.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50370 E=    -119.985550506600     steps=   66 RMS= 0.74751E-02 Markov E=    -121.489390494548     t=     3047.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50371 E=    -121.488303207531     steps=   60 RMS= 0.69525E-02 Markov E=    -121.489390494548     t=     3047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50372 E=    -119.010610877991     steps=  116 RMS= 0.69461E-02 Markov E=    -121.488303207531     t=     3047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50373 E=    -121.489473596704     steps=   62 RMS= 0.69636E-02 Markov E=    -121.488303207531     t=     3047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50374 E=    -120.839533191141     steps=   69 RMS= 0.64862E-02 Markov E=    -121.489473596704     t=     3047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50375 E=    -119.251929442882     steps=  211 RMS= 0.54884E-02 Markov E=    -121.489473596704     t=     3047.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50376 E=    -119.608378089396     steps=   83 RMS= 0.57735E-02 Markov E=    -121.489473596704     t=     3047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50377 E=    -121.042807292819     steps=   66 RMS= 0.69027E-02 Markov E=    -121.489473596704     t=     3047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50378 E=    -121.119822885946     steps=   50 RMS= 0.70785E-02 Markov E=    -121.489473596704     t=     3047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50379 E=    -121.035947359793     steps=   58 RMS= 0.62007E-02 Markov E=    -121.489473596704     t=     3047.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50380 E=    -120.026391562765     steps=   77 RMS= 0.73322E-02 Markov E=    -121.489473596704     t=     3047.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50381 E=    -119.313586577883     steps=  100 RMS= 0.60663E-02 Markov E=    -121.489473596704     t=     3048.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50382 E=    -120.068401122867     steps=   88 RMS= 0.68456E-02 Markov E=    -121.489473596704     t=     3048.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50383 E=    -120.860762488250     steps=  133 RMS= 0.47992E-02 Markov E=    -121.489473596704     t=     3048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50384 E=    -121.489681689162     steps=   65 RMS= 0.74970E-02 Markov E=    -121.489473596704     t=     3048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50385 E=    -120.182640656247     steps=   86 RMS= 0.64603E-02 Markov E=    -121.489681689162     t=     3048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50386 E=    -120.357325687160     steps=   88 RMS= 0.73834E-02 Markov E=    -121.489681689162     t=     3048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50387 E=    -121.489905965747     steps=   77 RMS= 0.65156E-02 Markov E=    -121.489681689162     t=     3048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50388 E=    -121.489088890266     steps=   52 RMS= 0.79252E-02 Markov E=    -121.489905965747     t=     3048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50389 E=    -121.548490428363     steps=   60 RMS= 0.61248E-02 Markov E=    -121.489088890266     t=     3048.3
guidesymopt> initial guidesym value for identity orientation=    -19.78421734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03785217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74917010     iterations=    12 aa     -1.67699         2.46314        0.703209    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19226685     iterations=     9 aa     -1.15574       -0.175487         1.21847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92293398     iterations=    10 aa      2.04877       -0.495576E-01     2.42048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16147045     iterations=    10 aa      1.50565        -1.67659        0.533963E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65084902     iterations=    24 aa     -1.51576         2.62618        -1.50935    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19226685     iterations=    22 aa    -0.751857        -1.51516         2.78988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95171263     iterations=    10 aa     0.903097       -0.428011         1.27984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92293398     iterations=    23 aa    -0.762601E-01    -1.40289       -0.174354E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51984303     iterations=    12 aa     -2.05162        0.569443        0.624516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90011587     iterations=     8 aa      1.12036        -1.27012       -0.243767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64909759     iterations=     9 aa      1.97435        -2.07341       -0.158882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03785217     iterations=    13 aa    -0.155697       -0.121867        -2.55566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29213296     iterations=    17 aa     0.368537         2.26915        0.731817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91485441     iterations=    10 aa     -1.74087         1.04378        0.839319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09617310     iterations=    10 aa      1.80378         2.09807        -1.12348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78372949     iterations=    10 aa     0.903038         1.19711       -0.758287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74917010     iterations=     9 aa     0.251518       -0.555354         2.39531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19226685     iterations=     9 aa      2.04623         1.04083         1.16969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85202227     iterations=    12 aa    -0.386920        0.316212        -1.51510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51984303     iterations=     8 aa     -1.52041         1.40177        0.505619E-01
guidesymopt> BEST orientation guidesym value     -20.65084902     for aa     -1.515755473         2.626182620        -1.509353061     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5484904     RMS=    0.6124753672E-02
guidesymcheck> mean and sd:         0.4826282489        0.3776096851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8952476120        1.8952476120       -3.4459926867
guidesymcheck> mean and sd:         0.4654546026        0.3474594923 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5857482015        3.4809958136       -3.4459926867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50390 E=    -121.245297013001     steps=   75 RMS= 0.79905E-02 Markov E=    -121.548490428363     t=     3048.4
guidesymopt> initial guidesym value for identity orientation=    -19.69607064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00989776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69960156     iterations=     8 aa     -2.78015        0.550040E-01    -1.18588    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00989776     iterations=    10 aa    -0.650736         2.92185       -0.701402E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.00989776     iterations=     8 aa      2.55082        -2.06971       -0.902528E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.06315842     iterations=     9 aa    -0.538523        -2.28902        -1.50696    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.18915468     iterations=    13 aa     -1.12427        0.860247        -2.49185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73556439     iterations=    15 aa     0.682457         1.78955         1.69339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95621638     iterations=     9 aa     0.296811       -0.664403       -0.756110    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45119157     iterations=    12 aa      1.08248       -0.330563        0.860752    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30598554     iterations=     9 aa     0.860229        0.159109        -1.29782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06315842     iterations=    17 aa      1.33375        -1.45486       -0.370567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30598554     iterations=    11 aa    -0.432449        0.907997         2.13384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61194625     iterations=     7 aa    -0.589114         1.25891        -2.20592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90075759     iterations=    20 aa      1.94460         1.13879        -1.70387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71565660     iterations=     9 aa      1.17785         1.47435        0.994429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64288853     iterations=     5 aa     0.321370E-01    0.371648        -2.40775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69441139     iterations=    17 aa      1.12338       -0.981328        -1.73655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87144305     iterations=     8 aa      1.18803        -1.42441        0.834826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18915468     iterations=    11 aa      1.22091        -1.06739         2.87823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73556439     iterations=    11 aa     -1.47607        0.567619       -0.678070    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45119157     iterations=    27 aa    -0.219039        -1.24562        -1.71382    
guidesymopt> BEST orientation guidesym value     -20.45119157     for aa    -0.2190389657        -1.245620867        -1.713822019     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2452970     RMS=    0.7990526229E-02
guidesymcheck> mean and sd:         0.4885956107        0.3767932795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.6636980948        1.6636980948       -3.8584351068
      47        1.8732692008        1.8732692008       -3.4625394638
guidesymcheck> suggest replacing atom       47 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50391 E=     -120.8879000635 steps=   89 RMS= 0.57111E-02                               t=     3048.5
guidesymcheck> suggest replacing atom       37 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50392 E=     -120.9236118280 steps=   91 RMS= 0.38201E-02                               t=     3048.5
guidesymcheck> mean and sd:         0.4846169454        0.3427675417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5923944253        2.3786534004       -2.6307451125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50393 E=    -120.809214980437     steps=   76 RMS= 0.74078E-02 Markov E=    -121.245297013001     t=     3048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50394 E=    -120.872422062342     steps=   50 RMS= 0.77731E-02 Markov E=    -121.245297013001     t=     3048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50395 E=    -120.039797351288     steps=   87 RMS= 0.76488E-02 Markov E=    -121.245297013001     t=     3048.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50396 E=    -121.136195268212     steps=  121 RMS= 0.67049E-02 Markov E=    -121.245297013001     t=     3048.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50397 E=    -120.783661930386     steps=  102 RMS= 0.58083E-02 Markov E=    -121.245297013001     t=     3048.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50398 E=    -120.923117359553     steps=   72 RMS= 0.78277E-02 Markov E=    -121.245297013001     t=     3048.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50399 E=    -120.652063155179     steps=   89 RMS= 0.63384E-02 Markov E=    -121.245297013001     t=     3048.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50400 E=    -121.245979175424     steps=   61 RMS= 0.79178E-02 Markov E=    -121.245297013001     t=     3048.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50401 E=    -119.398143930585     steps=  140 RMS= 0.68659E-02 Markov E=    -121.245979175424     t=     3049.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50402 E=    -120.524935996243     steps=   75 RMS= 0.73943E-02 Markov E=    -121.245979175424     t=     3049.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50403 E=    -121.459665724140     steps=  106 RMS= 0.74697E-02 Markov E=    -121.245979175424     t=     3049.1
guidesymopt> initial guidesym value for identity orientation=    -19.70848924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06933784    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24876969     iterations=    17 aa     0.919139       -0.655229        -2.68691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00456511     iterations=     9 aa    -0.800653         2.27910         1.25262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06933784     iterations=    11 aa     -1.73976         1.49060        0.465842E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93842676     iterations=    18 aa     -1.11260       -0.397845         2.30374    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24876969     iterations=    12 aa     0.820052        0.179256        -1.15858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59994838     iterations=    10 aa    -0.342116E-01     2.28011         1.84748    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95347844     iterations=    14 aa     0.471458        -2.69042        0.384230    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.24876969     iterations=     9 aa    -0.341420E-01    -2.46568        0.684529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00456511     iterations=    19 aa     0.173097         2.21786        0.839337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00456511     iterations=    18 aa      1.63200         1.32935       -0.106175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95368732     iterations=    14 aa      1.52694        -1.21619       -0.387962E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73395748     iterations=     9 aa    -0.791748       -0.950842        0.566206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06933784     iterations=    10 aa     0.413883       -0.759398       -0.597553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95368732     iterations=    10 aa      2.03404        0.917409         1.32212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06933784     iterations=    14 aa     0.937894        0.743902         2.61292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23192855     iterations=    13 aa     -2.22753       -0.111441        0.996049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96568050     iterations=     8 aa     -1.35331       -0.352212        0.795922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83598276     iterations=    11 aa      2.58147         1.51890       -0.105500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00456511     iterations=    13 aa    -0.814100         2.27769         1.25740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90633135     iterations=     7 aa     0.951439        0.922157        0.623000    
guidesymopt> BEST orientation guidesym value     -20.24876969     for aa    -0.3414204775E-01    -2.465680094        0.6845285382     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4596657     RMS=    0.7469748056E-02
guidesymcheck> mean and sd:         0.5581095935        0.4411156432 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4726529751        0.3270804325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50404 E=    -120.227024233053     steps=   98 RMS= 0.73840E-02 Markov E=    -121.459665724140     t=     3049.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50405 E=    -119.304144696879     steps=   91 RMS= 0.71831E-02 Markov E=    -121.459665724140     t=     3049.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50406 E=    -121.330881410457     steps=   96 RMS= 0.77600E-02 Markov E=    -121.459665724140     t=     3049.3
guidesymopt> initial guidesym value for identity orientation=    -19.72161662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56776554    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91475822     iterations=    10 aa     -2.86494        0.832919       -0.697126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98148133     iterations=    22 aa    -0.827389        -1.18408        -1.59050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83941668     iterations=    16 aa    -0.862768        -1.34488       -0.201833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99657863     iterations=    14 aa    -0.987151        0.646492        0.221772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98000763     iterations=     9 aa    -0.646149         3.00749        0.577292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44206989     iterations=    16 aa    -0.140942        0.913088         1.63512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04771107     iterations=    17 aa      1.00113        0.855139        -2.67955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90476771     iterations=    10 aa     -1.79484         2.42047       -0.199681E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04771107     iterations=    12 aa     0.664346        -2.15399       -0.347992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76877605     iterations=    14 aa     -2.52270       -0.239012        -1.44277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83941668     iterations=    14 aa    -0.654349        -1.45379        0.276940E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63070871     iterations=    10 aa     -1.89653        0.956801       -0.700403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44206989     iterations=    16 aa    -0.644391        -2.27818        0.438977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04771107     iterations=     7 aa     0.656295        0.959071        -2.22960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44206989     iterations=     9 aa     -2.45457       -0.163930       -0.752433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76877605     iterations=    15 aa     0.769899        0.817941        -1.12440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90237553     iterations=     7 aa     -1.84084       -0.754261         1.72561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99657863     iterations=    13 aa      1.76939       -0.883998        0.316760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76714369     iterations=     9 aa    -0.614782        -1.44050         1.60905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74498481     iterations=     6 aa      2.06007        0.986941        -1.12902    
guidesymopt> BEST orientation guidesym value     -20.56776554     for aa     0.1756603092        -1.121522096        -1.164482958     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3308814     RMS=    0.7759973262E-02
guidesymcheck> mean and sd:         0.5030542720        0.3926731060 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4806969926        0.3827684212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7116332847        2.0693746329       -3.5116077768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50407 E=    -119.924396506943     steps=  136 RMS= 0.73118E-02 Markov E=    -121.330881410457     t=     3049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50408 E=    -121.330752825726     steps=   53 RMS= 0.69754E-02 Markov E=    -121.330881410457     t=     3049.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50409 E=    -121.330662968568     steps=   61 RMS= 0.69930E-02 Markov E=    -121.330752825726     t=     3049.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50410 E=    -121.059402977671     steps=   91 RMS= 0.63858E-02 Markov E=    -121.330662968568     t=     3049.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50411 E=    -119.944592372027     steps=   75 RMS= 0.68476E-02 Markov E=    -121.330662968568     t=     3049.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50412 E=    -120.855232503316     steps=   75 RMS= 0.50483E-02 Markov E=    -121.330662968568     t=     3049.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50413 E=    -119.608882095182     steps=   71 RMS= 0.77629E-02 Markov E=    -121.330662968568     t=     3049.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50414 E=    -120.359882737263     steps=   56 RMS= 0.53783E-02 Markov E=    -121.330662968568     t=     3049.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50415 E=    -119.282773829332     steps=   77 RMS= 0.62330E-02 Markov E=    -121.330662968568     t=     3049.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50416 E=    -121.148329303583     steps=   73 RMS= 0.70642E-02 Markov E=    -121.330662968568     t=     3049.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50417 E=    -120.139504551326     steps=  141 RMS= 0.62445E-02 Markov E=    -121.330662968568     t=     3049.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50418 E=    -119.945124814241     steps=  118 RMS= 0.60024E-02 Markov E=    -121.330662968568     t=     3049.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50419 E=    -120.884618442203     steps=   81 RMS= 0.78358E-02 Markov E=    -121.330662968568     t=     3050.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50420 E=    -119.848194388057     steps=  106 RMS= 0.59446E-02 Markov E=    -121.330662968568     t=     3050.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50421 E=    -120.719201521153     steps=  112 RMS= 0.77662E-02 Markov E=    -121.330662968568     t=     3050.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50422 E=    -121.331341806389     steps=   85 RMS= 0.65880E-02 Markov E=    -121.330662968568     t=     3050.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50423 E=    -120.973160779498     steps=  139 RMS= 0.53935E-02 Markov E=    -121.331341806389     t=     3050.2
guidesymopt> initial guidesym value for identity orientation=    -19.70533645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24991387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21127521     iterations=     8 aa     0.942090       -0.478909        -2.43399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21127521     iterations=    17 aa     0.575202        0.547788       -0.140971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89705207     iterations=    13 aa     0.112022E-01     2.97754        0.158788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82667693     iterations=    11 aa      1.09946         1.37616         1.29297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87995407     iterations=     9 aa    -0.696082        -1.80156       -0.236046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73338743     iterations=     7 aa      1.86635         1.94250        0.534311    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89705207     iterations=     7 aa     -3.19021        0.403710        0.276807    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.24991387     iterations=     9 aa     -2.17500        0.987141        0.474726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04928441     iterations=    12 aa     -1.29398       -0.137382         1.21334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04928441     iterations=     7 aa      1.88735       -0.519424        0.431597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73747379     iterations=    13 aa     -1.29135        0.330058        -1.27898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89705207     iterations=    10 aa     0.240582       -0.171811         3.06868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75094904     iterations=     8 aa     0.851254        -2.07870        -1.76152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66212138     iterations=     8 aa    -0.986222         1.62944        -1.20081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68623099     iterations=     8 aa     -2.60289        0.570672       -0.280462    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.24991387     iterations=     9 aa     -1.59226         1.71382        0.897372E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84704262     iterations=    10 aa     -1.44161       -0.225979         2.31676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04928441     iterations=    10 aa      1.75528         1.62377         1.60711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15389291     iterations=    12 aa     0.820027        -1.14706         2.58449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77488706     iterations=     7 aa     -1.56139        -1.89826       -0.434343    
guidesymopt> BEST orientation guidesym value     -20.24991387     for aa     0.4253646470       -0.6838319451       -0.1925654693     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9731608     RMS=    0.5393545852E-02
guidesymcheck> mean and sd:         0.5387440960        0.3740073871 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5054737119        0.3263994332 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50424 E=    -120.532433198361     steps=  117 RMS= 0.75481E-02 Markov E=    -120.973160779498     t=     3050.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50425 E=    -120.973584421777     steps=   53 RMS= 0.71987E-02 Markov E=    -120.973160779498     t=     3050.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50426 E=    -118.933423322169     steps=   74 RMS= 0.74166E-02 Markov E=    -120.973584421777     t=     3050.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50427 E=    -120.408658805397     steps=  177 RMS= 0.66637E-02 Markov E=    -120.973584421777     t=     3050.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50428 E=    -118.931696995776     steps=  148 RMS= 0.77111E-02 Markov E=    -120.973584421777     t=     3050.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50429 E=    -120.911169923590     steps=   72 RMS= 0.75341E-02 Markov E=    -120.973584421777     t=     3050.6
guidesymopt> initial guidesym value for identity orientation=    -20.02360473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66961617    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66961617     iterations=     8 aa     0.393617         2.25290        -1.14221    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66961617     iterations=    15 aa     -2.15997        0.177136        0.825249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25446321     iterations=     6 aa     -1.24680       -0.496746       -0.894869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53630449     iterations=    17 aa     0.130806        0.916799        0.898643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21616826     iterations=    24 aa     -2.86417         1.31300        0.309057    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66961617     iterations=     8 aa    -0.123007E-01     2.20838       -0.953358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80342016     iterations=    12 aa     -2.02447        0.473560       -0.374894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07738444     iterations=     7 aa    -0.951672        -1.10989        -1.84364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43904705     iterations=     9 aa      2.18439        0.359510       -0.696249    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66961617     iterations=    13 aa     0.185518        -1.14096        -1.15133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43904705     iterations=    23 aa      1.51385        -2.54304        -1.59677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42988651     iterations=    21 aa     -1.14256        -2.19147        -1.61799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51453517     iterations=     9 aa     -1.16602         2.03125       -0.643487E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42988651     iterations=    11 aa     -1.26863       -0.105682         1.28347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23408459     iterations=     9 aa     0.738226        0.940855        0.428084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45931900     iterations=    27 aa     0.279910       -0.842164        -1.00848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43904705     iterations=     9 aa    -0.588115E-01    -1.10415         1.36149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02042435     iterations=    12 aa    -0.841336        -1.32624       -0.219811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51453517     iterations=    16 aa     -2.21160        0.963096        0.554041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42988651     iterations=    22 aa    -0.734134        0.928791       -0.443020    
guidesymopt> BEST orientation guidesym value     -20.66961617     for aa     0.1855181282        -1.140962581        -1.151331543     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9111699     RMS=    0.7534106656E-02
guidesymcheck> mean and sd:         0.4946204054        0.3737249562 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4784027599        0.3629290418 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5895463347        1.6934041280       -3.2420832482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50430 E=    -119.858038675529     steps=  146 RMS= 0.61419E-02 Markov E=    -120.911169923590     t=     3050.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50431 E=    -120.741401430455     steps=   88 RMS= 0.64618E-02 Markov E=    -120.911169923590     t=     3050.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50432 E=    -120.856503814047     steps=   80 RMS= 0.55652E-02 Markov E=    -120.911169923590     t=     3050.8
guidesymopt> initial guidesym value for identity orientation=    -20.03604542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76068762    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59416335     iterations=    13 aa      1.13168       -0.514140        -2.52166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95801391     iterations=    18 aa      1.23625         1.07743         1.76221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99244175     iterations=    12 aa     0.130693        0.637921        -2.76574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03827529     iterations=    15 aa      1.32440       -0.391958         1.61092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10152516     iterations=    10 aa      1.35905       -0.870360        -1.07280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18492441     iterations=    10 aa     0.185272       -0.107940         2.99050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05606520     iterations=     9 aa     0.657192E-01    0.463062        0.550914    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12769581     iterations=    16 aa      1.38255         2.86048        0.385504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03214480     iterations=    11 aa      1.45700       -0.846555         1.22576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18492441     iterations=    10 aa     -2.69431         1.57925        0.222727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28621134     iterations=    11 aa    -0.176483        -2.53200        -1.13041    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76068762     iterations=    11 aa     0.406220        -1.04658       -0.798332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07471107     iterations=    10 aa     -1.02954        -1.05306         1.25005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98757455     iterations=     9 aa    -0.460742        0.325270        -1.07572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44355960     iterations=    12 aa      1.71407       -0.911226        0.127273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03827529     iterations=    13 aa      1.44851         1.66915        -1.33232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42213748     iterations=    15 aa     -1.35470       -0.405012        -3.34242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18492441     iterations=    13 aa      2.33837         1.89639       -0.904911E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26558170     iterations=    12 aa     -1.32742        0.223454        0.773798E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52106673     iterations=     8 aa      2.10178        0.638056       -0.576359    
guidesymopt> BEST orientation guidesym value     -20.76068762     for aa     0.4062198700        -1.046580277       -0.7983324415     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8565038     RMS=    0.5565231787E-02
guidesymcheck> mean and sd:         0.4716529647        0.3758110429 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4540402609        0.3470339845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5305833907        2.7800434875       -3.2321666261
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50433 E=    -120.526752053134     steps=   66 RMS= 0.59815E-02 Markov E=    -120.856503814047     t=     3050.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50434 E=    -120.624482665601     steps=   74 RMS= 0.73263E-02 Markov E=    -120.856503814047     t=     3050.9
guidesymopt> initial guidesym value for identity orientation=    -19.86431267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44463873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89724743     iterations=    11 aa    -0.231134        -1.38709       -0.378715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89724743     iterations=    12 aa     0.584032         1.68313       -0.577339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33195666     iterations=     9 aa     0.988499        0.331890         2.33685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72947888     iterations=     6 aa      1.96186       -0.585491        -2.26415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14946381     iterations=    14 aa      2.31970       -0.279668        0.825931    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68644129     iterations=     8 aa    -0.703073       -0.492663E-01   -0.759507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20720462     iterations=     9 aa    -0.382466        -2.23998        -1.47838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96911506     iterations=    11 aa    -0.249448        0.983984        0.472329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98295525     iterations=     9 aa     0.514983        -1.50588        -1.74125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20720462     iterations=     7 aa     0.647206        -1.92780       -0.914320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98295525     iterations=     7 aa     -1.72082        0.520006       -0.162136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89724743     iterations=    11 aa     -1.22140        -1.01440        -1.52928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33195666     iterations=    14 aa     0.435335       -0.674200       -0.128323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12366241     iterations=    12 aa     -1.09935        0.373008        -1.91812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14946381     iterations=    17 aa      1.89129        -1.17393        0.370342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24403868     iterations=     6 aa    -0.902421         1.18451        -1.21542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89724743     iterations=     9 aa      1.74149       -0.387192         2.04343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91970545     iterations=     9 aa      1.73595       -0.228824        -2.61001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14946381     iterations=    12 aa     -1.04682        0.653676E-01     1.51777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65523668     iterations=    11 aa      2.57729        0.838454        0.730711    
guidesymopt> BEST orientation guidesym value     -20.44463873     for aa     0.9623443381       -0.4845993159        0.4202142685     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6244827     RMS=    0.7326298529E-02
guidesymcheck> mean and sd:         0.5237637798        0.4048395822 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5112221795        0.4023380897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.9981952766        2.2737380214       -3.6901367065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50435 E=    -119.375186356233     steps=  178 RMS= 0.65277E-02 Markov E=    -120.624482665601     t=     3051.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50436 E=    -119.152468375827     steps=  116 RMS= 0.76571E-02 Markov E=    -120.624482665601     t=     3051.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50437 E=    -119.700497208433     steps=   75 RMS= 0.73441E-02 Markov E=    -120.624482665601     t=     3051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50438 E=    -120.190854920449     steps=   93 RMS= 0.64474E-02 Markov E=    -120.624482665601     t=     3051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50439 E=    -119.991147772780     steps=  127 RMS= 0.74217E-02 Markov E=    -120.624482665601     t=     3051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50440 E=    -118.049298472769     steps=   68 RMS= 0.70464E-02 Markov E=    -120.624482665601     t=     3051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50441 E=    -119.716392712691     steps=  122 RMS= 0.73208E-02 Markov E=    -120.624482665601     t=     3051.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50442 E=    -119.543771660489     steps=  144 RMS= 0.62338E-02 Markov E=    -120.624482665601     t=     3051.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50443 E=    -120.079610553227     steps=   82 RMS= 0.62984E-02 Markov E=    -120.624482665601     t=     3051.5
guidesymopt> initial guidesym value for identity orientation=    -19.82465988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09391729    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02246540     iterations=    10 aa      1.59586       -0.796558       -0.387360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79380631     iterations=     8 aa     -1.32660         1.23913        -2.42554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82611474     iterations=     7 aa      1.22955        0.822784        -2.47072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00130022     iterations=     8 aa      2.35589         1.14144         1.12198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02246540     iterations=    10 aa    -0.294663         1.67599        -1.93425    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28712709     iterations=    11 aa     -2.15415        -1.06584         1.33358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88649822     iterations=    13 aa    -0.848292         1.58824        0.757273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02246540     iterations=     8 aa      1.36646         1.49052         1.41713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71871808     iterations=    17 aa    -0.932101       -0.602060        0.607273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65328632     iterations=     7 aa     0.275125        0.318436       -0.207894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09391729     iterations=    11 aa     -2.48911        -2.16155        0.113916    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.28712709     iterations=    11 aa      1.01656       -0.417513        0.597707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82102674     iterations=     9 aa     0.644877E-01     1.05101       -0.126402    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92442311     iterations=     9 aa    -0.853334         2.26460        0.867280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92442311     iterations=    12 aa     -1.17511        0.465294        -2.64262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71871808     iterations=    15 aa    -0.919473       -0.626414        0.651176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88649822     iterations=     9 aa     -1.80090       -0.351265        -2.11771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02718618     iterations=    12 aa     -1.11279        -1.54999        0.691442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08615649     iterations=    11 aa     0.539462         2.19918        0.627744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08180840     iterations=    11 aa     0.279375        -3.74251        0.611697    
guidesymopt> BEST orientation guidesym value     -20.28712709     for aa      1.016558945       -0.4175127716        0.5977067656     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0796106     RMS=    0.6298404478E-02
guidesymcheck> mean and sd:         0.5463233446        0.4300760678 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5055917916        0.4013764818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.3378552695        4.0257253477       -3.2028088562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50444 E=    -120.077594353011     steps=   62 RMS= 0.69248E-02 Markov E=    -120.079610553227     t=     3051.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50445 E=    -120.405714654611     steps=  130 RMS= 0.76859E-02 Markov E=    -120.079610553227     t=     3051.7
guidesymopt> initial guidesym value for identity orientation=    -19.92168491    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33310017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25023277     iterations=    20 aa     -1.05804        0.489547E-01    -1.37881    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00410409     iterations=     8 aa     0.622003        -1.91456       -0.907279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13721450     iterations=     7 aa    -0.573051       -0.735348        -2.07806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19584262     iterations=    14 aa    -0.440433        -1.97778         1.00732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13422404     iterations=    12 aa     0.369159        0.951617        -1.77283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24301429     iterations=    10 aa     0.652189        0.682845        0.137476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13422404     iterations=     8 aa      1.77855        -1.43040        0.323956    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08537844     iterations=    14 aa    -0.637269        -2.34803        -1.06315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03879983     iterations=    10 aa    -0.127111       -0.514834        -1.62204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84439464     iterations=     9 aa     0.556272        -1.44782        -1.64487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90222796     iterations=    14 aa     -2.19359        -1.02308        0.481176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24301429     iterations=    13 aa      2.14621        -1.92971         1.46431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07480791     iterations=     9 aa    -0.426194        -2.04606         1.21453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62999928     iterations=     6 aa    -0.488889        0.266638        -1.32751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25023277     iterations=    13 aa     0.632454        -1.15233         2.44753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98834063     iterations=    11 aa     0.799746        -1.56697        0.887045    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47649497     iterations=     8 aa     -1.17104         1.68719       -0.294651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13422404     iterations=    10 aa     -1.35868        -2.17310        -1.09919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98695719     iterations=    15 aa    -0.344152         1.38830        0.538067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24301429     iterations=    10 aa     -1.54369        -1.56597        0.656348E-01
guidesymopt> BEST orientation guidesym value     -20.47649497     for aa     -1.171043907         1.687193700       -0.2946508492     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4057147     RMS=    0.7685924774E-02
guidesymcheck> mean and sd:         0.5313201450        0.5092048765 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        2.2376361763        2.2376361763       -3.3087536040
      21        2.9159697694        2.9159697694       -3.3217747456
guidesymcheck> suggest replacing atom       21 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50446 E=     -120.7174041862 steps=  141 RMS= 0.65526E-02                               t=     3051.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50447 E=     -120.1875089846 steps=   46 RMS= 0.78849E-02                               t=     3051.8
guidesymcheck> mean and sd:         0.5318900832        0.4533817709 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9958584548        2.2736390145       -3.1889738882
guidesymcheck> new minimum improves the energy from     -120.4057147     to     -120.7174042    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50448 E=    -119.702071736967     steps=  105 RMS= 0.66251E-02 Markov E=    -120.717404186156     t=     3051.9
guidesymopt> initial guidesym value for identity orientation=    -19.73488927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92561093    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17323556     iterations=     7 aa     -1.40104        -1.39452        -2.16674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91191380     iterations=     7 aa     0.396637        0.313953        -1.32632    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36907546     iterations=     7 aa     -1.58647         1.28289        0.973441E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60692347     iterations=    11 aa     0.563157        -1.41159        -1.65371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18539797     iterations=    14 aa      2.59616         1.51665       -0.126929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17323556     iterations=     9 aa    -0.908869         1.40502       -0.102888    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36907546     iterations=    13 aa     -2.14605        -1.11302         1.40419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84962405     iterations=    12 aa     0.578438        0.713965         1.88862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88473714     iterations=    20 aa     -2.04447        0.326746         2.25520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97199402     iterations=    11 aa      1.29909        -2.72261        -1.52677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03267524     iterations=    10 aa    -0.855193E-01    0.892256       -0.877810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85990090     iterations=    14 aa     0.779633E-01   -0.502981        -1.13705    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.36907546     iterations=     8 aa     0.928608       -0.604799        0.323266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09423425     iterations=    18 aa      2.42255        0.124551        -1.11924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91191380     iterations=     7 aa     0.250893        0.405856       -0.645409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70757634     iterations=    10 aa     -2.71260       -0.218291E-01   -0.165186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75124442     iterations=    10 aa    -0.686509        -1.58161       -0.963817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96835133     iterations=    11 aa     -2.34044        0.244778       -0.452302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28576402     iterations=     7 aa     -2.45518        0.325435       -0.926910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01460118     iterations=    12 aa      1.00831        0.724661       -0.710540    
guidesymopt> BEST orientation guidesym value     -20.36907546     for aa     -2.146046252        -1.113021968         1.404190071     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7174042     RMS=    0.6625113159E-02
guidesymcheck> mean and sd:         0.5098363359        0.4551412882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.7164207426        2.7164207426       -3.1217861937
guidesymcheck> mean and sd:         0.5410439614        0.4628466491 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0489746888        2.2290629807       -2.9160247244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50449 E=    -119.705660090045     steps=   67 RMS= 0.74938E-02 Markov E=    -120.717404186156     t=     3052.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50450 E=    -119.532460782231     steps=   68 RMS= 0.66587E-02 Markov E=    -120.717404186156     t=     3052.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50451 E=    -120.747860090848     steps=   78 RMS= 0.51152E-02 Markov E=    -120.717404186156     t=     3052.0
guidesymopt> initial guidesym value for identity orientation=    -19.65011290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29016169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72213057     iterations=     6 aa     0.114217        -1.05804        -2.53410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67618150     iterations=     7 aa    -0.971604E-01     1.46626        -1.59932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24899664     iterations=     9 aa    -0.871127        -2.16366        0.354717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99756189     iterations=     9 aa     -1.33999        -1.37066        0.448354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67687624     iterations=    12 aa    -0.310805        -1.23129         1.72369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24899664     iterations=    20 aa     0.803609        0.318829       -0.865726    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.29016169     iterations=    11 aa      1.68467         2.00035        -1.59762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07826361     iterations=    13 aa     0.161289       -0.151572         2.66319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07826361     iterations=    11 aa     0.116951E-01   -0.170527         1.17219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68544790     iterations=     8 aa    -0.374353         1.49564        0.959967E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70722844     iterations=    11 aa     -1.84026        -2.19221        -2.03724    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.29016169     iterations=    37 aa      1.69105         1.99771        -1.59920    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80254632     iterations=    14 aa      1.07443         1.06498       -0.658611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07826361     iterations=    11 aa      2.86771        -1.20949       -0.249723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74180845     iterations=    22 aa     -2.18209       -0.822454        -1.61160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68544790     iterations=    11 aa    -0.459255        -1.59478       -0.800455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04176651     iterations=    18 aa     -1.93697       -0.240108         1.51252    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.29016169     iterations=     9 aa    -0.931717         1.84562       -0.409928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08135769     iterations=     9 aa      1.49389         1.43992       -0.260087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81082914     iterations=     9 aa      1.81548        -2.14820        0.561364    
guidesymopt> BEST orientation guidesym value     -20.29016169     for aa      1.691049864         1.997714683        -1.599202597     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7478601     RMS=    0.5115220793E-02
guidesymcheck> mean and sd:         0.5127554899        0.4775734186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.0078907658        3.0078907658       -3.3171561953
guidesymcheck> mean and sd:         0.5491894403        0.4980382604 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.9168432289        5.9247339947       -3.3171561953
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50452 E=    -119.419957593873     steps=   90 RMS= 0.74061E-02 Markov E=    -120.747860090848     t=     3052.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50453 E=    -120.572750988515     steps=  101 RMS= 0.75425E-02 Markov E=    -120.747860090848     t=     3052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50454 E=    -121.365681939398     steps=   87 RMS= 0.55283E-02 Markov E=    -120.747860090848     t=     3052.2
guidesymopt> initial guidesym value for identity orientation=    -19.81047894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09729161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84871178     iterations=    13 aa      1.98343        -1.54356        0.617010    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38647020     iterations=    12 aa    -0.572306         1.01267         2.14428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38647020     iterations=    15 aa     -2.38051       -0.114849       -0.905168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92686738     iterations=    13 aa     0.163916       -0.922930         1.12469    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54288548     iterations=    12 aa     0.274730         2.23204        -1.08826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96255166     iterations=     8 aa     -1.43196        -1.31781       -0.945769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74140996     iterations=     8 aa     -1.25650         1.21195         2.12183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70783104     iterations=     7 aa     -1.08193         2.28454       -0.179284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09729161     iterations=    18 aa     -1.27282        0.393540        -1.90373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01110485     iterations=    12 aa     -3.04418        -1.07537        0.194718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67822421     iterations=    10 aa    -0.953923       -0.764193        -1.59851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38647020     iterations=    21 aa     0.965229        -1.43192        -3.27779    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94298009     iterations=     9 aa     -1.16367         2.44936        0.656551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92686738     iterations=    11 aa    -0.173449       -0.874981        0.434483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09729161     iterations=    17 aa     -1.27423        0.480033        -2.00431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93210127     iterations=     6 aa     0.283035         1.52685        -2.05462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22284507     iterations=     7 aa     0.317103         1.90656        -2.42025    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93210127     iterations=     9 aa      1.49553         1.94273         1.72767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38647020     iterations=    24 aa     0.609555        0.700940       -0.100414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92686738     iterations=     9 aa      2.58843       -0.170774        -1.14839    
guidesymopt> BEST orientation guidesym value     -20.54288548     for aa     0.2747303342         2.232036342        -1.088257026     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3656819     RMS=    0.5528344834E-02
guidesymcheck> mean and sd:         0.4849897331        0.4479004141 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.0193812740        2.0193812740       -3.9045611618
      40        2.2622106951        2.2622106951       -3.6269297620
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50455 E=     -121.3656678623 steps=   77 RMS= 0.73832E-02                               t=     3052.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50456 E=     -121.3657240264 steps=   51 RMS= 0.54602E-02                               t=     3052.4
guidesymcheck> mean and sd:         0.5022952673        0.4363694003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0193812740        4.0387625481       -3.9018655270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50457 E=    -121.366071632761     steps=   53 RMS= 0.31067E-02 Markov E=    -121.365681939398     t=     3052.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50458 E=    -118.915985913895     steps=   90 RMS= 0.59906E-02 Markov E=    -121.366071632761     t=     3052.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50459 E=    -121.348412414245     steps=   67 RMS= 0.58113E-02 Markov E=    -121.366071632761     t=     3052.5
guidesymopt> initial guidesym value for identity orientation=    -19.86418026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05863682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26090300     iterations=     8 aa     0.143492        -2.27753         1.52869    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40170340     iterations=     9 aa      1.10872       -0.663179        -2.61043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08872286     iterations=    12 aa     -3.01437        0.922356        0.269802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78546758     iterations=     9 aa    -0.836553         1.55744        0.691591    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41811075     iterations=    13 aa     -1.04087       -0.207386         2.04213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81023256     iterations=    10 aa     -2.66135       -0.404389         1.21817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20814894     iterations=     7 aa     -1.35385       -0.709098E-01    0.410378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40170340     iterations=    13 aa     0.818071        0.454160       -0.737609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40170340     iterations=     9 aa     0.718956        0.574480       -0.427362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40170340     iterations=    12 aa      1.05796       -0.621158E-01    -1.77201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81104414     iterations=     8 aa     -2.17125         1.20773       -0.841528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20591620     iterations=    10 aa      1.52811        -1.49646       -0.346526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20814894     iterations=    10 aa      1.74291       -0.442727       -0.827379E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91761523     iterations=     8 aa    -0.303939        0.911468        0.902609    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57797598     iterations=    17 aa     -2.20244       -0.949249E-01    0.994018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41811075     iterations=    15 aa     -1.00936       -0.576936E-01     1.79017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17212759     iterations=    17 aa      2.21257       -0.120853       -0.998363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76887584     iterations=    11 aa      1.50240       -0.154711       -0.376398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91761523     iterations=     7 aa      1.31109        -1.94707        0.805349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41811075     iterations=    13 aa    -0.786454        0.423436        0.773812    
guidesymopt> BEST orientation guidesym value     -20.57797598     for aa     -2.202435352       -0.9492486434E-01    0.9940183466     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3484124     RMS=    0.5811282693E-02
guidesymcheck> mean and sd:         0.4702969354        0.4164897568 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.0147999611        2.0147999611       -3.9129292898
      40        2.0696429690        2.0696429690       -3.5880854571
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50460 E=     -121.3477793854 steps=   61 RMS= 0.79117E-02                               t=     3052.5
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50461 E=     -121.3490505942 steps=   62 RMS= 0.52628E-02                               t=     3052.6
guidesymcheck> mean and sd:         0.4905721758        0.4215837031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0147999611        4.0295999222       -3.9173070794
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50462 E=    -120.992038812296     steps=   99 RMS= 0.60411E-02 Markov E=    -121.348412414245     t=     3052.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50463 E=    -118.629361719120     steps=  141 RMS= 0.76554E-02 Markov E=    -121.348412414245     t=     3052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50464 E=    -120.751802122360     steps=   73 RMS= 0.65924E-02 Markov E=    -121.348412414245     t=     3052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50465 E=    -121.365872643522     steps=   58 RMS= 0.47874E-02 Markov E=    -121.348412414245     t=     3052.8
guidesymopt> initial guidesym value for identity orientation=    -19.87759551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17411433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86668841     iterations=    16 aa    -0.499506        -2.39109       -0.371690    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45351632     iterations=     9 aa    -0.256037        0.845842       -0.678780    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58345271     iterations=    14 aa      1.69668         1.98644        -1.59271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93719252     iterations=     7 aa     -1.19913        0.579311        -2.88589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87599495     iterations=     9 aa      2.02527       -0.661691         1.69849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79199667     iterations=     9 aa      1.43904       -0.807930         1.66865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04343859     iterations=    12 aa     0.337340E-01   -0.160145         1.15887    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80049012     iterations=     7 aa     0.644053       -0.477074        -1.10165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17411433     iterations=    19 aa     -1.24388        0.265805        -1.75915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03067590     iterations=    10 aa     0.224580         2.57319        0.293479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71215332     iterations=    12 aa     -1.09418       -0.675612        -1.56007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29118563     iterations=    21 aa     0.879157        0.929233        0.721166    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58345271     iterations=     8 aa     -1.44100         1.44941       -0.352870E-02
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58345271     iterations=     9 aa    -0.187292         2.15046       -0.848860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38511144     iterations=    14 aa     0.378519        0.834398        0.401049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23939718     iterations=    12 aa     -1.02728        0.966665       -0.941706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04343859     iterations=    11 aa      2.58024        -1.84229       -0.238158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04343859     iterations=     8 aa      2.49307         1.68897       -0.132169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71558550     iterations=    10 aa     0.183777       -0.691006        -2.37870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89827160     iterations=    14 aa    -0.669598         1.67507       -0.602657E-01
guidesymopt> BEST orientation guidesym value     -20.58345271     for aa    -0.1872923707         2.150457897       -0.8488602655     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3658726     RMS=    0.4787359264E-02
guidesymcheck> mean and sd:         0.4778349516        0.4183298448 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.9966500986        1.9966500986       -3.9010352293
      40        2.0615283646        2.0615283646       -3.6323489135
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50466 E=     -121.3655997794 steps=   63 RMS= 0.63308E-02                               t=     3052.9
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50467 E=     -121.3659109172 steps=   67 RMS= 0.47193E-02                               t=     3052.9
guidesymcheck> mean and sd:         0.4897727291        0.4214299000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.9966500986        3.9933001972       -3.8992865016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50468 E=    -121.365690902236     steps=   52 RMS= 0.52065E-02 Markov E=    -121.365872643522     t=     3052.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50469 E=    -121.365433578217     steps=   60 RMS= 0.74665E-02 Markov E=    -121.365690902236     t=     3053.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50470 E=    -120.319067196966     steps=   83 RMS= 0.78740E-02 Markov E=    -121.365433578217     t=     3053.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50471 E=    -119.825473455994     steps=  155 RMS= 0.62280E-02 Markov E=    -121.365433578217     t=     3053.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50472 E=    -120.131802666083     steps=   81 RMS= 0.77215E-02 Markov E=    -121.365433578217     t=     3053.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50473 E=    -120.975586853953     steps=   73 RMS= 0.75738E-02 Markov E=    -121.365433578217     t=     3053.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50474 E=    -121.349041429033     steps=   67 RMS= 0.48134E-02 Markov E=    -121.365433578217     t=     3053.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.87897358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96523345    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45370448     iterations=    10 aa     0.873309        0.850999        -2.69284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67282844     iterations=    22 aa    -0.853781       -0.983489        -1.32888    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67282844     iterations=    11 aa    -0.362919E-01    -1.19234       -0.139927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08738501     iterations=    14 aa      3.06771       -0.404194E-01   -0.250717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08738501     iterations=     9 aa     -3.06391        0.751683        0.273796    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45370448     iterations=     8 aa    -0.635781        0.565005        0.326117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69606478     iterations=    10 aa    -0.768591        -2.84991        0.800317    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57130795     iterations=    20 aa      1.21807        0.928817         2.48560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69606478     iterations=    13 aa     -1.40884        -2.46596        0.714002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89664961     iterations=    17 aa    -0.478003        -1.67797       -0.435136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17033410     iterations=     6 aa      1.79330       -0.724011E-01    0.195110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75474893     iterations=    10 aa      1.01706         1.49750       -0.907114    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57130795     iterations=    18 aa     0.689731       -0.855355       -0.184852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40227309     iterations=    11 aa     0.528749        -2.32948        0.921222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40227309     iterations=    10 aa    -0.168525         1.02065         1.50472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13125016     iterations=     9 aa      1.18522         1.67167        0.223365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92552346     iterations=     8 aa     0.404487         1.25140       -0.294473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69210407     iterations=    17 aa    -0.230456        -1.06525       -0.428330    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57130795     iterations=    28 aa     0.854615         2.20965        -1.32178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08738501     iterations=     7 aa    -0.194547       -0.540693E-01    -1.82541    
guidesymopt> BEST orientation guidesym value     -20.57130795     for aa      1.218074130        0.9288168013         2.485604419     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3490414     RMS=    0.4813389136E-02
guidesymcheck> mean and sd:         0.4931550190        0.4140907328 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8287714644        1.8287714644       -3.9169820143
guidesymcheck> mean and sd:         0.4704267941        0.4031243228 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.8287714644        3.6575429288       -3.9169820143
      40        1.9329944282        2.5823323560       -3.5923549303
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50475 E=     -121.3483386531 steps=   62 RMS= 0.72868E-02                               t=     3053.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50476 E=     -121.3488298716 steps=   62 RMS= 0.78776E-02                               t=     3053.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50477 E=    -121.126099607157     steps=   62 RMS= 0.77775E-02 Markov E=    -121.349041429033     t=     3053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50478 E=    -120.117044907552     steps=   63 RMS= 0.57087E-02 Markov E=    -121.349041429033     t=     3053.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50479 E=    -121.135607261187     steps=   76 RMS= 0.44391E-02 Markov E=    -121.349041429033     t=     3053.5
guidesymopt> initial guidesym value for identity orientation=    -19.71679442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84063008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65042557     iterations=     8 aa     0.147297         1.74299       -0.123172    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.91132060     iterations=     9 aa     -1.94762         2.36380        0.210871    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77524549     iterations=     7 aa    -0.741186        0.291244        -2.63567    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42098667     iterations=    10 aa    -0.771575        -1.24772        -2.34081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73511243     iterations=     7 aa     -1.30679        -1.46834       -0.818005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76523771     iterations=    16 aa      1.45070        0.315036        0.128567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17119320     iterations=    15 aa    -0.682952        0.812534       -0.665601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17119320     iterations=    12 aa    -0.613187        0.881675       -0.830313    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67964913     iterations=    14 aa      1.21093        -1.45408        0.836829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53058411     iterations=    13 aa      2.68281        -1.30233        0.698757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14715083     iterations=     9 aa     -1.91135       -0.116683       -0.443333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65281963     iterations=     9 aa      2.02312       -0.987529         2.07358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09746871     iterations=    11 aa      1.65643        -1.56044        0.163466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76523771     iterations=     9 aa     -1.13585         1.57195        -1.56641    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.42098667     iterations=    17 aa     0.569877E-02    -1.20863        -1.40407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91132060     iterations=     9 aa    -0.910134         2.87963        0.152375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.60186330     iterations=    16 aa     -2.09164        -1.01437        0.676417E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76408553     iterations=     9 aa    -0.437144         2.23051       -0.221516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68101783     iterations=     7 aa      1.35465         1.60433        -1.53436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93878827     iterations=    12 aa      2.13494        -1.84870        -1.23694    
guidesymopt> BEST orientation guidesym value     -20.42098667     for aa    -0.7715751945        -1.247715839        -2.340805800     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1356073     RMS=    0.4439128186E-02
guidesymcheck> mean and sd:         0.4898213100        0.4240476378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.2362715269        2.2362715269       -3.8921520591
guidesymcheck> mean and sd:         0.4721756193        0.4210923394 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        2.0201683492        2.7941697317       -3.6616315481
      21        2.2362715269        4.4725430537       -3.8921520591
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50480 E=     -121.1444923246 steps=   47 RMS= 0.78660E-02                               t=     3053.5
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50481 E=     -121.1350079692 steps=   74 RMS= 0.63431E-02                               t=     3053.6
guidesymcheck> new minimum improves the energy from     -121.1356073     to     -121.1444923    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50482 E=    -120.774744188952     steps=  101 RMS= 0.68666E-02 Markov E=    -121.144492324642     t=     3053.6
guidesymopt> initial guidesym value for identity orientation=    -19.69847436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84785256    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06642668     iterations=    15 aa      2.32813       -0.533743        0.698057    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90034863     iterations=    14 aa      2.85578         1.05739       -0.184842    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.06642668     iterations=    15 aa      2.34031       -0.500261        0.711818    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34076268     iterations=    25 aa     0.495350        0.804929        0.214932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97787874     iterations=    22 aa     0.716714        -1.13982         2.69494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76151506     iterations=    12 aa      1.03262       -0.106957         1.90269    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43149932     iterations=    13 aa     0.783621       -0.775974       -0.326419E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97787874     iterations=    15 aa      2.27411       -0.939458        -1.04809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73508390     iterations=    12 aa     0.801414        0.999700        -1.10100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90034863     iterations=     9 aa      2.59583         1.55531       -0.155196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52944298     iterations=     8 aa     0.524624        0.294015         1.05314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18767948     iterations=    15 aa    -0.164703         1.18972        -1.68911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97787874     iterations=    18 aa     0.167045        -1.10732         1.98947    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43149932     iterations=    17 aa     0.883553       -0.663767        0.211528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99168407     iterations=     8 aa    -0.519153         1.52819        -1.75213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34076268     iterations=    17 aa      1.08722       -0.453069E-01    -1.72896    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.43149932     iterations=    14 aa     0.364698        -1.08333       -0.864502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90034863     iterations=     7 aa    -0.660665E-01   -0.136962       -0.321334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73508390     iterations=     8 aa    -0.968494        0.933114         1.46294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76151506     iterations=     8 aa    -0.198381         2.28642       -0.370765    
guidesymopt> BEST orientation guidesym value     -20.43149932     for aa     0.3646980743        -1.083330207       -0.8645018377     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1444923     RMS=    0.6866647992E-02
guidesymcheck> mean and sd:         0.4936760095        0.4471847152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.6142510936        2.6142510936       -3.9088957881
guidesymcheck> mean and sd:         0.4720624990        0.4446557915 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.9914935693        2.8413835856       -3.6670323222
      21        2.6142510936        5.2285021873       -3.9088957881
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50483 E=     -121.1452307027 steps=   46 RMS= 0.57757E-02                               t=     3053.7
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50484 E=     -121.1545852627 steps=   56 RMS= 0.49759E-02                               t=     3053.7
guidesymcheck> new minimum improves the energy from     -121.1444923     to     -121.1545853    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50485 E=    -120.871114227762     steps=   84 RMS= 0.66972E-02 Markov E=    -121.154585262721     t=     3053.8
guidesymopt> initial guidesym value for identity orientation=    -19.86559909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12751904    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12722553     iterations=    11 aa      1.17052       -0.787842        -1.74063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07976297     iterations=    11 aa     -1.45879        0.383662        -2.22343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73831728     iterations=     8 aa     0.474375       -0.180737        -2.81409    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.12722553     iterations=    11 aa    -0.132713         1.52156         2.09646    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77706791     iterations=     7 aa    -0.841125        0.913660        -1.74391    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31675608     iterations=    15 aa      2.29014         1.15515         1.36984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83179198     iterations=    14 aa     0.173247        -1.33230        0.158396    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49631066     iterations=     9 aa     0.248156        0.930532        0.830956    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63566462     iterations=    12 aa    -0.521019        -1.30875        -2.08680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12722553     iterations=    10 aa    -0.902998         2.50279        -1.82576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71672688     iterations=    13 aa     0.503882         1.70676        0.901861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83849938     iterations=     8 aa     -1.95593       -0.721464        -2.01634    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63566462     iterations=    13 aa    -0.466441        -1.30841        -2.02728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87693660     iterations=     8 aa     0.583818         2.73822       -0.611050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07976297     iterations=    10 aa      1.22631         1.56511       -0.174557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74771229     iterations=     9 aa    -0.621497        -1.51724       -0.247830E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15282418     iterations=    16 aa      1.10779       -0.816407       -0.759498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15282418     iterations=    10 aa     -1.04208         1.67062        -1.14473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.50894093     iterations=     8 aa    -0.456361        0.163262        0.242924    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83849938     iterations=     9 aa    -0.527994         1.46605        0.260620    
guidesymopt> BEST orientation guidesym value     -20.63566462     for aa    -0.5210189665        -1.308754650        -2.086804917     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8711142     RMS=    0.6697189265E-02
guidesymcheck> mean and sd:         0.4755896230        0.4422469543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8447239687        1.8447239687       -3.4562371219
guidesymcheck> mean and sd:         0.4546206854        0.4267972127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.2914289184        3.2486773953       -3.2252227388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50486 E=    -120.872428115369     steps=  108 RMS= 0.59628E-02 Markov E=    -120.871114227762     t=     3053.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50487 E=    -120.080232422091     steps=  131 RMS= 0.67038E-02 Markov E=    -120.872428115369     t=     3053.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50488 E=    -120.694677417831     steps=  108 RMS= 0.79178E-02 Markov E=    -120.872428115369     t=     3054.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50489 E=    -118.869495642826     steps=  103 RMS= 0.55906E-02 Markov E=    -120.872428115369     t=     3054.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50490 E=    -120.687370855309     steps=   84 RMS= 0.55709E-02 Markov E=    -120.872428115369     t=     3054.1
guidesymopt> initial guidesym value for identity orientation=    -19.95319686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67487343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91301983     iterations=    13 aa     0.491167         1.79874       -0.441339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11439137     iterations=     9 aa     0.897681        -2.11194        0.630235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21634601     iterations=     6 aa    -0.780268E-01   -0.975383E-01   -0.374107    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68844632     iterations=    16 aa     0.431658        -1.06032       -0.750597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67487343     iterations=     6 aa     0.881444        0.264425        -1.04363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21102301     iterations=    17 aa      1.07814         2.06406        0.343849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94195332     iterations=    12 aa     0.596108        -2.57724        -1.56025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92439149     iterations=     9 aa     -2.69733         1.23860        0.470582E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90725731     iterations=     9 aa     -1.83674       -0.329481        -1.52116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11439137     iterations=     9 aa      1.38246        -1.92038        0.850300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95816484     iterations=     9 aa     0.568498        0.252784E-01    0.389056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67487343     iterations=     7 aa      1.93147        -2.00337         1.29786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20529454     iterations=    12 aa      2.17188        0.584773       -0.516686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88915542     iterations=     7 aa     -1.06402       -0.756786        -1.44784    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26913792     iterations=     7 aa     -1.44349        0.746954        -2.43956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36415084     iterations=     9 aa    -0.592125        0.804877       -0.134699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93403812     iterations=    15 aa     -1.31582        -1.28504        -1.41815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21634601     iterations=    13 aa    -0.172685        0.976747E-01    -3.19000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25422954     iterations=    16 aa      1.97466        -1.09813        0.126051E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36415084     iterations=    12 aa     0.821236        -2.00470       -0.370491    
guidesymopt> BEST orientation guidesym value     -20.68844632     for aa     0.4316577209        -1.060319864       -0.7505971394     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6873709     RMS=    0.5570875040E-02
guidesymcheck> mean and sd:         0.4711871961        0.4383755133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0417099904        2.0417099904       -3.4142851469
guidesymcheck> mean and sd:         0.4470146550        0.4167979498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.2016672834        2.9780777610       -3.2132372487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50491 E=    -120.330707387299     steps=  100 RMS= 0.47248E-02 Markov E=    -120.687370855309     t=     3054.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50492 E=    -120.887211744753     steps=   68 RMS= 0.67297E-02 Markov E=    -120.687370855309     t=     3054.2
guidesymopt> initial guidesym value for identity orientation=    -19.76882103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96001084    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70995747     iterations=     8 aa    -0.431540        0.308702         2.87485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75400574     iterations=     9 aa     0.685986         1.26192        -1.01246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72799195     iterations=    12 aa     0.272209       -0.558757        -1.86907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90002485     iterations=     7 aa      1.03279       -0.983325        0.624145    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.02312399     iterations=    11 aa      1.65449         2.21103         1.19971    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79271482     iterations=     7 aa      1.20366        -1.49713       -0.886519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52070329     iterations=     7 aa    -0.367463        0.287185         1.25358    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70995747     iterations=    13 aa     0.292330        0.230469       -0.777467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97455066     iterations=     9 aa     -1.71133        -1.57209       -0.693256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78504763     iterations=    13 aa    -0.155464       -0.833752E-01     2.21398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52070329     iterations=    13 aa    -0.709503        -2.65619       -0.308251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97657013     iterations=    11 aa    -0.669726        0.730126        -2.55719    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50956299     iterations=     9 aa      1.02510        0.610854E-01    -1.44512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96001084     iterations=    13 aa    -0.644410E-01   -0.119582       -0.505975E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79929487     iterations=    12 aa     -1.15290        0.560892        -1.67719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17770824     iterations=    11 aa    -0.226143        0.951819       -0.830740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72587521     iterations=    15 aa      1.84578        0.910483        -1.42230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34271687     iterations=    12 aa     0.631485         1.37258        -2.43089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72799195     iterations=     7 aa     0.430618E-01   -0.731054        -2.62507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72587521     iterations=    12 aa    -0.771240         1.68135        0.708596    
guidesymopt> BEST orientation guidesym value     -20.50956299     for aa      1.025095820        0.6108543371E-01    -1.445115138     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8872117     RMS=    0.6729656808E-02
guidesymcheck> mean and sd:         0.4159838965        0.3014919375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5517084702        1.5517084702       -3.1494062841
guidesymcheck> mean and sd:         0.4185234892        0.3002469500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.3623638394        1.4088847282       -3.7383226640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50493 E=    -119.752413358551     steps=   77 RMS= 0.75311E-02 Markov E=    -120.887211744753     t=     3054.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50494 E=    -120.875214735877     steps=   64 RMS= 0.77581E-02 Markov E=    -120.887211744753     t=     3054.3
guidesymopt> initial guidesym value for identity orientation=    -19.82067443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41494862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75575833     iterations=    19 aa     -1.24831       -0.580760        -1.71367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04107809     iterations=     8 aa      1.61992       -0.644743       -0.826980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72729080     iterations=    16 aa      2.53685        -1.33155        0.287247E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28163387     iterations=    10 aa      1.05070        0.838300        -2.75839    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53628420     iterations=     6 aa     0.908765        0.332205       -0.855912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19983854     iterations=     7 aa      2.14255        0.488374       -0.865132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78816761     iterations=     9 aa     -1.92588        0.650912        -2.16442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21571324     iterations=    10 aa    -0.253834         1.18788        -1.24999    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85856243     iterations=     8 aa     -2.64197       -0.213834        0.132608    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53628420     iterations=    16 aa     0.932917        -2.33003         1.15081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71402294     iterations=     8 aa     -1.44850         1.87029        -2.18048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16739575     iterations=    14 aa     0.121590       -0.978391         1.77188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82348880     iterations=     8 aa     -1.64031         2.10205        -1.17483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00920333     iterations=     9 aa     0.925258E-01   -0.108249       -0.443047E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78816761     iterations=     8 aa    -0.787527E-02     1.68514        0.681486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19983854     iterations=     7 aa      2.04076        0.712462       -0.739169    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20721996     iterations=    15 aa    -0.463032         1.55091         2.31764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28163387     iterations=    18 aa    -0.653201        0.633904        0.311922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00920333     iterations=    16 aa      3.14553        0.628700       -0.197131    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53628420     iterations=    10 aa    -0.188453         1.05905         1.71133    
guidesymopt> BEST orientation guidesym value     -20.53628420     for aa     0.9329173440        -2.330028705         1.150814274     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8752147     RMS=    0.7758082978E-02
guidesymcheck> mean and sd:         0.4353987054        0.3315183124 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6138427097        1.6138427097       -3.7332051697
guidesymcheck> mean and sd:         0.4262639551        0.3110466976 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4284456637        1.5078576001       -3.2178578732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50495 E=    -118.508533128371     steps=  129 RMS= 0.77385E-02 Markov E=    -120.875214735877     t=     3054.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50496 E=    -119.759160428438     steps=   94 RMS= 0.60433E-02 Markov E=    -120.875214735877     t=     3054.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50497 E=    -120.656036721750     steps=   68 RMS= 0.68491E-02 Markov E=    -120.875214735877     t=     3054.5
guidesymopt> initial guidesym value for identity orientation=    -19.91248669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46773643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21173332     iterations=    15 aa     0.400506        -1.40698        -1.23957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82831906     iterations=    18 aa     -1.73942         1.33402         1.84873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23511487     iterations=     9 aa    -0.658623E-01     1.01134        -1.08178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23511487     iterations=     9 aa     -1.17467       -0.525006         2.40548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87220063     iterations=     8 aa     0.338027       -0.630790         2.51293    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94929438     iterations=     9 aa     -2.24634       -0.854193         1.92260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41563451     iterations=    14 aa     0.471949        0.801166        0.375307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82457111     iterations=     8 aa     -1.45542        0.885770         1.26733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88658729     iterations=    20 aa      2.58825       -0.725005         1.38609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41563451     iterations=    14 aa      1.07723       -0.219783        -1.90147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01331208     iterations=    10 aa    -0.843940        -1.37037         1.33236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01331208     iterations=    12 aa    -0.458812        -1.68407         1.75754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85006398     iterations=    13 aa     0.222553        -2.63323         1.12847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85006398     iterations=    10 aa     0.267244        0.921831         1.62958    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31076754     iterations=    15 aa     0.336858       -0.990637         2.09064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88658729     iterations=    11 aa     -2.04805        -1.19256       -0.963556    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.46773643     iterations=    14 aa    -0.448039        -1.18375        -2.02845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30154750     iterations=     7 aa      2.10358        0.824887         1.12975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41563451     iterations=    13 aa    -0.390230         1.05021         1.99567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94929438     iterations=     9 aa      1.57762       -0.176895         1.71374    
guidesymopt> BEST orientation guidesym value     -20.46773643     for aa    -0.4480387816        -1.183751480        -2.028453842     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6560367     RMS=    0.6849078522E-02
guidesymcheck> mean and sd:         0.5210933410        0.4020005399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4666919157        0.3292346986 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50498 E=    -118.394560641700     steps=   85 RMS= 0.58254E-02 Markov E=    -120.656036721750     t=     3054.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50499 E=    -120.373902601981     steps=   56 RMS= 0.69212E-02 Markov E=    -120.656036721750     t=     3054.7
guidesymopt> initial guidesym value for identity orientation=    -19.86054064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19001141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88987433     iterations=     8 aa    -0.563879        0.175988        -2.01633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74837630     iterations=     8 aa    -0.711929         1.55415         1.26963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71435898     iterations=     6 aa      1.47909         1.23308        -1.14135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72830198     iterations=     8 aa    -0.460992       -0.102990         1.91396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77762001     iterations=     8 aa    -0.349247         2.63947       -0.870218E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87727842     iterations=    28 aa      1.08382         1.80878        0.594070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06725683     iterations=    11 aa      1.39395        0.328356E-01    0.965205    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80738922     iterations=    15 aa     0.483794       -0.775516        -1.67078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80738922     iterations=    18 aa     0.302818       -0.948474        -2.12739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16601013     iterations=     8 aa     -1.55671         1.90425        -1.63404    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.32250866     iterations=     7 aa      2.25365         1.73247        -1.58300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14593558     iterations=    17 aa     0.772901E-01   -0.107499        0.179812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14593558     iterations=     8 aa      2.79354         1.43893       -0.207701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74837630     iterations=    14 aa     0.345926        -1.62877        0.929309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16601013     iterations=    14 aa     -1.09569        -1.68351        0.622630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19001141     iterations=     7 aa    -0.501285E-01   -0.893997         1.34940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65132023     iterations=     8 aa    -0.120933        0.466621         1.37053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19001141     iterations=    18 aa     0.600545         2.29926        0.515210    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.37105530     iterations=    13 aa     0.916767        0.211378        -1.33705    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.37105530     iterations=    22 aa    -0.271889        0.951151         1.68291    
guidesymopt> BEST orientation guidesym value     -20.37105530     for aa     0.9167666629        0.2113781934        -1.337054374     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3739026     RMS=    0.6921162444E-02
guidesymcheck> mean and sd:         0.5030027893        0.4340519907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.8974533965        1.8974533965       -2.6478276640
guidesymcheck> mean and sd:         0.4995174310        0.3985268785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50500 E=    -118.863620379889     steps=   80 RMS= 0.71301E-02 Markov E=    -120.373902601981     t=     3054.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50501 E=    -120.038256222033     steps=  120 RMS= 0.54982E-02 Markov E=    -120.373902601981     t=     3054.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50502 E=    -120.391066216226     steps=   89 RMS= 0.73227E-02 Markov E=    -120.373902601981     t=     3054.9
guidesymopt> initial guidesym value for identity orientation=    -19.80219216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05598200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99669186     iterations=     7 aa     0.757880        -2.31538         1.69167    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.12428986     iterations=    19 aa     -1.24122        0.193121        -1.82393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87335449     iterations=    16 aa     0.304742         2.64853       -0.608031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91920225     iterations=    13 aa      1.39836       -0.530813         1.31431    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24763877     iterations=    10 aa      1.13991        0.141478         1.68359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75920307     iterations=    10 aa     0.536724         1.96293         1.41923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99669186     iterations=     9 aa     0.781096        0.988310        0.751517    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33837603     iterations=    12 aa     0.315831         1.31021        -2.38410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88163525     iterations=     9 aa    -0.706216        -2.10682       -0.156392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87335449     iterations=     9 aa     0.730890        0.343852         2.50276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32129007     iterations=    14 aa     -1.13021        0.493506E-01    0.925966    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40126228     iterations=    17 aa      1.97876        -1.94825         1.34624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64220599     iterations=    10 aa     0.545355         1.52162        0.816684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87335449     iterations=    15 aa     -1.45522         2.08182       -0.772780E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71684093     iterations=    13 aa    -0.248739        0.244608        0.377063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71512538     iterations=    15 aa     0.592453        -1.72295        0.562591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71016868     iterations=     9 aa    -0.228417        0.755408E-01    0.125026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00661376     iterations=     8 aa      1.14699         1.65308       -0.120018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32129007     iterations=     9 aa     -1.02731        0.373778        0.379811    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.40126228     iterations=    25 aa     -2.43815        0.292287       -0.988102    
guidesymopt> BEST orientation guidesym value     -20.40126228     for aa     -2.438153003        0.2922872134       -0.9881016982     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3910662     RMS=    0.7322715097E-02
guidesymcheck> mean and sd:         0.4992233650        0.3835987721 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.7500550485        1.7500550485       -3.7268600506
      39        1.7803898060        1.7803898060       -3.6307490449
guidesymcheck> suggest replacing atom       39 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50503 E=     -118.8188759094 steps=   58 RMS= 0.77000E-02                               t=     3054.9
guidesymcheck> suggest replacing atom       35 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50504 E=     -119.2533493783 steps=   74 RMS= 0.67112E-02                               t=     3055.0
guidesymcheck> mean and sd:         0.4631884665        0.3130453067 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50505 E=    -118.446903596942     steps=  142 RMS= 0.58058E-02 Markov E=    -120.391066216226     t=     3055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50506 E=    -120.391873771723     steps=   48 RMS= 0.68259E-02 Markov E=    -120.391066216226     t=     3055.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50507 E=    -120.375321880836     steps=   97 RMS= 0.60468E-02 Markov E=    -120.391873771723     t=     3055.1
guidesymopt> initial guidesym value for identity orientation=    -20.21087424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25843878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93458985     iterations=    12 aa     -1.64401         1.38404        0.770246    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57291432     iterations=    13 aa    -0.780492        0.766572       -0.345428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09209576     iterations=    10 aa     0.555994        -2.32354         1.54045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75979600     iterations=    11 aa     -2.34900        0.629355E-01    0.609267E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57291432     iterations=     9 aa      1.81266         1.73343         1.47907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16545173     iterations=    15 aa     0.985758       -0.868759       -0.446877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17720098     iterations=     9 aa      2.76682       -0.301027        0.368784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17720098     iterations=    10 aa    -0.438131        0.921870E-01     1.10782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55648780     iterations=     9 aa      1.04091        -2.31060         1.22190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09209576     iterations=    14 aa     0.189857         1.33073         1.60199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55648780     iterations=    17 aa     0.688340        0.658829       -0.442878E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51060664     iterations=    12 aa    -0.263880       -0.892498        0.904990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02639496     iterations=    10 aa     -1.92634        0.227112         1.33609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51060664     iterations=    10 aa    -0.982804        0.914742        -2.79138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99104009     iterations=    10 aa    -0.445696         2.68232       -0.155439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41744068     iterations=    10 aa     -1.30240       -0.954222        -2.87767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55648780     iterations=     9 aa    -0.286656         1.09663         1.89328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44446214     iterations=    11 aa     0.620280        -1.03369       -0.646083    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29371919     iterations=     9 aa      1.10393         1.26619       -0.414138    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57291432     iterations=    15 aa    -0.637974        0.910273       -0.673616    
guidesymopt> BEST orientation guidesym value     -20.57291432     for aa    -0.7804916673        0.7665724782       -0.3454275759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3753219     RMS=    0.6046813216E-02
guidesymcheck> mean and sd:         0.4598552792        0.3670375707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8235477533        1.8235477533       -3.5188188664
guidesymcheck> mean and sd:         0.4441262896        0.3361582571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6034156439        2.9248214985       -3.0682974623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50508 E=    -120.132021142503     steps=  141 RMS= 0.56616E-02 Markov E=    -120.375321880836     t=     3055.3
guidesymopt> initial guidesym value for identity orientation=    -20.35619100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41205373    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60948993     iterations=     8 aa     -1.71811         1.54415       -0.854194E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41205373     iterations=    11 aa     -2.94610        0.905191        0.904047E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07147575     iterations=    12 aa      2.17530        0.392680        0.926418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47292697     iterations=     8 aa    -0.423185         1.52691        0.137325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41808534     iterations=    15 aa      1.26100         1.57917       -0.405822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80236677     iterations=    21 aa     -1.08858        -1.88585        0.344448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70783101     iterations=    18 aa     0.703625       -0.692738        0.365091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49131333     iterations=    10 aa     0.507547        -1.46747         2.17517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60948993     iterations=    23 aa     0.813351         2.52375        -1.10725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80236677     iterations=    12 aa     0.905938        0.422202       -0.571658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60472089     iterations=    11 aa      1.29250         1.74100        0.190204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80236677     iterations=     8 aa      1.03727       -0.997130        -2.67868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80236677     iterations=    10 aa     0.599909        0.786224        0.314119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80236677     iterations=    13 aa     -2.27554        0.967335        -1.21018    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32617256     iterations=    20 aa      1.30030         2.56216        0.508838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47292697     iterations=    12 aa      1.74350        0.928654        -1.86063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80236677     iterations=    10 aa      1.87809        -2.03215         1.48387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38199147     iterations=     7 aa     0.758649        -1.99703        0.551203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51080703     iterations=     7 aa     -1.76049       -0.391108        0.599933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59801696     iterations=    10 aa     0.889689         2.18639        -1.57073    
guidesymopt> BEST orientation guidesym value     -21.07147575     for aa      2.175302192        0.3926800895        0.9264179809     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1320211     RMS=    0.5661647982E-02
guidesymcheck> mean and sd:         0.3795884130        0.2992257871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3373584142        1.3373584142       -3.4107331474
guidesymcheck> mean and sd:         0.4356202358        0.3901917742 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.6945340113        2.6617344417       -3.1055870636
      35        1.7926538531        2.7619742347       -3.1942778240
guidesymcheck> suggest replacing atom       35 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50509 E=     -119.4373923343 steps=   53 RMS= 0.73146E-02                               t=     3055.3
guidesymcheck> suggest replacing atom       46 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50510 E=     -119.8856135100 steps=   52 RMS= 0.79120E-02                               t=     3055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50511 E=    -119.233905732917     steps=   85 RMS= 0.79771E-02 Markov E=    -120.132021142503     t=     3055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50512 E=    -119.449873926126     steps=  101 RMS= 0.65416E-02 Markov E=    -120.132021142503     t=     3055.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50513 E=    -121.027270336135     steps=  117 RMS= 0.68418E-02 Markov E=    -120.132021142503     t=     3055.5
guidesymopt> initial guidesym value for identity orientation=    -20.14054823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91477434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19893626     iterations=     7 aa      1.08117        0.724378        0.311432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14027545     iterations=     5 aa     0.172175        0.425211        -2.39367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19941352     iterations=    10 aa      1.48767       -0.428969         1.29706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21933345     iterations=     9 aa      2.27117        -1.87068       -0.132710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38654220     iterations=    13 aa    -0.285570        -1.03824        -1.50349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13435312     iterations=    23 aa     -2.27386       -0.251832        -2.27868    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91477434     iterations=     9 aa    -0.981465        -1.14236         2.52920    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91477434     iterations=    11 aa      2.17488        0.518313        0.974780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28159257     iterations=     9 aa     -1.35752         1.86461       -0.283623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18406322     iterations=    11 aa     0.374471E-01   -0.474705E-01    0.351134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30121662     iterations=     9 aa     -2.66152        0.108605        -1.47561    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91477434     iterations=     7 aa      2.08259       -0.364523        0.511628    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75339716     iterations=     9 aa      1.03276       -0.107432        -1.65411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30121662     iterations=     6 aa      1.07544        0.504405        -1.78639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14932675     iterations=    16 aa     -1.52751         1.32530         1.26493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06842497     iterations=    12 aa     0.683127         2.06356         1.10398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35643251     iterations=    16 aa    -0.954166       -0.607607       -0.456944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26135642     iterations=     7 aa      1.05957         2.06192         1.73646    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10457589     iterations=     9 aa      1.48360         1.90656        0.179703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38654220     iterations=    10 aa     0.196107       -0.966512       -0.651694    
guidesymopt> BEST orientation guidesym value     -20.91477434     for aa      2.174878961        0.5183126981        0.9747797719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0272703     RMS=    0.6841839743E-02
guidesymcheck> mean and sd:         0.4083995659        0.3466412860 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4284855883        0.3990706382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.9519532159        3.0795946318       -3.0490753982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50514 E=    -119.736817348775     steps=   53 RMS= 0.78476E-02 Markov E=    -121.027270336135     t=     3055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50515 E=    -121.026939236681     steps=   61 RMS= 0.76083E-02 Markov E=    -121.027270336135     t=     3055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50516 E=    -121.013070011436     steps=   69 RMS= 0.73681E-02 Markov E=    -121.026939236681     t=     3055.7
guidesymopt> initial guidesym value for identity orientation=    -20.17142234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97180992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19128787     iterations=     6 aa     0.201260        -1.56317       -0.853585E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51720230     iterations=    14 aa     0.988553E-01    -2.33168       -0.642854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42651683     iterations=    15 aa     0.766287        -1.26253         2.25071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42651683     iterations=    14 aa    -0.564903       -0.988389        0.425955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18816662     iterations=     9 aa     -1.86071        0.138774       -0.674322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20006084     iterations=     8 aa    -0.394020       -0.559902E-01     1.76592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40160628     iterations=     8 aa      1.18811        0.175842         2.07501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13839881     iterations=    11 aa     0.951090        -1.46884        -1.55481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82528532     iterations=    11 aa      1.51607        -2.21073         1.29404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99413843     iterations=    10 aa      1.87929       -0.913652       -0.714884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20006084     iterations=     8 aa    -0.340240        0.112941        0.853842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82528532     iterations=    25 aa     0.867723E-01    0.982364         1.28317    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40160628     iterations=    21 aa    -0.936574E-01     2.23230       -0.594536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82528532     iterations=    12 aa     0.863601        0.360982       -0.729663    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97180992     iterations=     9 aa     -1.20114        -2.31485        -1.50892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19128787     iterations=    14 aa     0.428663        -1.51792        0.145407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14993210     iterations=     9 aa     -1.18562        -1.11249       -0.144710E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18816662     iterations=    11 aa      1.09255        0.771255        0.355144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46834432     iterations=    11 aa    -0.389791        0.523112        -2.96349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51720230     iterations=    15 aa      1.15656        -1.93281       -0.125674    
guidesymopt> BEST orientation guidesym value     -20.97180992     for aa     -1.201143614        -2.314849667        -1.508921158     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0130700     RMS=    0.7368122399E-02
guidesymcheck> mean and sd:         0.4107561580        0.3387382720 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4246771210        0.3854301812 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.7488427684        2.7321601896       -3.4344270668
      46        1.7701263603        2.8302330176       -3.0424922445
guidesymcheck> suggest replacing atom       46 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50517 E=     -120.6053027405 steps=   47 RMS= 0.75288E-02                               t=     3055.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50518 E=     -120.1089627228 steps=   86 RMS= 0.75448E-02                               t=     3055.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50519 E=    -120.189331510506     steps=   57 RMS= 0.66595E-02 Markov E=    -121.013070011436     t=     3055.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50520 E=    -120.951267883849     steps=   61 RMS= 0.57751E-02 Markov E=    -121.013070011436     t=     3055.9
guidesymopt> initial guidesym value for identity orientation=    -20.23582289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96005262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28599944     iterations=    15 aa     -1.87617        0.510814        0.489779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94263711     iterations=    12 aa     -1.19933        -1.90145        0.231599    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34737560     iterations=    17 aa     0.457797       -0.786101       -0.227024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34764497     iterations=    15 aa    -0.458498        0.968043         1.05861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34737560     iterations=    13 aa     -2.03998         1.02028        0.491542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39153838     iterations=     7 aa     0.618342       -0.953177         2.26334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94263711     iterations=     7 aa     -1.78467        -1.35786       -0.155932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11929669     iterations=     7 aa     0.998550        0.833032        0.393206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94263711     iterations=    13 aa    -0.823901        -2.12024        0.435984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16727971     iterations=    12 aa     0.666998         1.67658        0.162803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21093384     iterations=     8 aa     0.480868        -2.00611        -1.42835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28866202     iterations=     6 aa     -3.03137        0.609582        0.402428E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94263711     iterations=    16 aa     -2.12448         1.76664        -1.33636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28599944     iterations=    16 aa     0.776812         1.93788         2.86970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35251293     iterations=     7 aa     0.564835        -1.43079        0.327080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38184401     iterations=    11 aa      2.74479       -0.271789E-01   -0.296344    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34764497     iterations=     8 aa     0.297316        -2.12281        0.329001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16727971     iterations=    10 aa     -1.75179         1.46418         1.77180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34802888     iterations=    14 aa      1.47333         2.33164        -1.40678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16962636     iterations=    10 aa     -1.55004        0.632576E-01   -0.952100E-01
guidesymopt> BEST orientation guidesym value     -20.96005262     for aa      2.198864257        0.7016572987         1.053390952     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9512679     RMS=    0.5775114731E-02
guidesymcheck> mean and sd:         0.4269299414        0.3663495305 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4163040023        0.3501821753 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8594440666        3.1971781590       -3.4321187346
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50521 E=    -119.926947819636     steps=   84 RMS= 0.79954E-02 Markov E=    -120.951267883849     t=     3055.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50522 E=    -120.920723129360     steps=   64 RMS= 0.64928E-02 Markov E=    -120.951267883849     t=     3056.0
guidesymopt> initial guidesym value for identity orientation=    -20.25268658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97864985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41241581     iterations=    16 aa      1.24466         2.19582        -1.13392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55026165     iterations=    10 aa      2.15770        -1.24105        -1.32516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55026165     iterations=    10 aa    -0.901390         2.31188         1.31536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93400826     iterations=     7 aa    -0.931276        0.960117         2.78258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97864985     iterations=    11 aa     -1.08602       -0.765525         2.20812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93400826     iterations=    16 aa     -2.41497        0.203824       -0.900776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34504554     iterations=    17 aa      1.56445       -0.335601        -2.86244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12638917     iterations=    12 aa     0.212817         1.43341         1.62453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22270655     iterations=     9 aa    -0.883679         1.77972        -1.32560    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97864985     iterations=    12 aa      1.81175         1.89403         1.48077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28039656     iterations=    12 aa     -1.57142        -2.03425         1.79061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55026165     iterations=    11 aa    -0.127802        -1.11039         1.33788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17321322     iterations=    11 aa     0.162260E-01    -1.78926        0.189841E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28039656     iterations=    14 aa     -1.98588        -1.04386         1.41608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22270655     iterations=     8 aa     0.838094         1.48934         1.95670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26177934     iterations=     6 aa      1.44527        -1.38625        0.602176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35384987     iterations=    10 aa     -1.42519        -1.10320        -1.65235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35384987     iterations=    11 aa    -0.417305         1.55779        0.148521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37718593     iterations=     9 aa      2.03186        -2.15778       -0.651376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23433715     iterations=     9 aa     0.322843        -2.06871        -1.54350    
guidesymopt> BEST orientation guidesym value     -20.97864985     for aa      1.844989335        -1.021793437        0.1494652742     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9207231     RMS=    0.6492789849E-02
guidesymcheck> mean and sd:         0.4153368188        0.3533507703 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4149472805        0.3705682705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.2231486053        3.5074884778       -3.4166784461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50523 E=    -119.469024115940     steps=  118 RMS= 0.54070E-02 Markov E=    -120.920723129360     t=     3056.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50524 E=    -120.950811696288     steps=   61 RMS= 0.73185E-02 Markov E=    -120.920723129360     t=     3056.1
guidesymopt> initial guidesym value for identity orientation=    -20.24170354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96602245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16741408     iterations=     8 aa    -0.134058        -2.31953        -2.26150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17769652     iterations=     7 aa    -0.703225        -1.69628       -0.553950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42557944     iterations=     8 aa      1.60915         1.31756       -0.386057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03799821     iterations=    13 aa      1.21654        0.316696        -2.96401    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38339971     iterations=     9 aa      1.97665        -1.10663        -1.37559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24334854     iterations=    12 aa    -0.204863        0.799746E-01    0.297886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14650271     iterations=     8 aa     -2.41723        0.305732         1.88545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16483550     iterations=    15 aa     -2.35608         1.65131        0.211907    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96602245     iterations=     8 aa     -1.09076        0.487805E-01     1.04825    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96602245     iterations=    14 aa     0.489606        -2.17377       -0.842775    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96602245     iterations=    13 aa     -1.13277       -0.333853         1.63600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31401602     iterations=    16 aa     0.620130E-01   -0.116188         2.00513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50883932     iterations=    13 aa      2.27522       -0.362178       -0.989595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58230858     iterations=    14 aa     -1.09544       -0.299085         2.02104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21893001     iterations=     6 aa     0.713126         1.15464        -1.55830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08132686     iterations=     9 aa     -1.90109         1.03068        -1.52865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95292250     iterations=    18 aa     -1.81591        -1.32342       -0.181780    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96602245     iterations=    11 aa     -1.09342        0.369343E-01     1.06783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03799821     iterations=     9 aa      2.70925        0.469593E-01     1.10357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14650271     iterations=    10 aa      1.91244        0.873398        -1.42595    
guidesymopt> BEST orientation guidesym value     -20.96602245     for aa     -1.093419424        0.3693432934E-01     1.067833382     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9508117     RMS=    0.7318543174E-02
guidesymcheck> mean and sd:         0.4169634105        0.3639040438 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.0615689098        2.0615689098       -3.4217643587
guidesymcheck> mean and sd:         0.4208377774        0.3591294055 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50525 E=    -119.412503125676     steps=   99 RMS= 0.71199E-02 Markov E=    -120.950811696288     t=     3056.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50526 E=    -119.910248605053     steps=   93 RMS= 0.75785E-02 Markov E=    -120.950811696288     t=     3056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50527 E=    -119.269434896819     steps=  133 RMS= 0.78958E-02 Markov E=    -120.950811696288     t=     3056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50528 E=    -120.767195192576     steps=   76 RMS= 0.70931E-02 Markov E=    -120.950811696288     t=     3056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50529 E=    -119.617675759033     steps=  122 RMS= 0.78733E-02 Markov E=    -120.950811696288     t=     3056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50530 E=    -119.608243903753     steps=   95 RMS= 0.79837E-02 Markov E=    -120.950811696288     t=     3056.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50531 E=    -119.751561208286     steps=   87 RMS= 0.62718E-02 Markov E=    -120.950811696288     t=     3056.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50532 E=    -120.285405300943     steps=  105 RMS= 0.73859E-02 Markov E=    -120.950811696288     t=     3056.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50533 E=    -120.574011199593     steps=   66 RMS= 0.68617E-02 Markov E=    -120.950811696288     t=     3056.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50534 E=    -120.996591319278     steps=   59 RMS= 0.70356E-02 Markov E=    -120.950811696288     t=     3056.7
guidesymopt> initial guidesym value for identity orientation=    -20.15686317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81020463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94064997     iterations=    18 aa      1.86420        0.279889        -1.48246    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85029919     iterations=    11 aa     -1.97765         1.95693        -1.41964    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85029919     iterations=     9 aa    -0.127272         1.07264         1.68153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05525608     iterations=    10 aa     -1.68717       -0.224562       -0.958606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06822148     iterations=    14 aa    -0.491487E-01     1.34477         1.15965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99904209     iterations=     8 aa    -0.796134        -1.29182         1.39221    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85029919     iterations=    13 aa    -0.542026        -2.20296        0.613869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19037558     iterations=    18 aa      1.65085       -0.635741       -0.142548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19037558     iterations=     9 aa     0.973742        -1.63662        -1.08247    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28460697     iterations=    10 aa    -0.129157         2.00079        -1.17772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08460870     iterations=     7 aa     -1.47087        -1.33309         1.24796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10777385     iterations=    11 aa      1.22394        0.930192        -2.21973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21204764     iterations=    13 aa    -0.163575E-01   -0.506254         1.89837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81020463     iterations=    22 aa      2.22196        0.740759         1.08068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81020463     iterations=     9 aa      1.23465        -1.75061       -0.367220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81020463     iterations=    10 aa     -1.10370       -0.746910E-01     1.29164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81020463     iterations=    12 aa    -0.143287         1.11988        -1.44243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28460697     iterations=    13 aa    -0.227915         1.97057        -1.11334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81020463     iterations=     8 aa    -0.374172        -2.37115        -1.18738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08460870     iterations=    11 aa     -1.09843         1.60362        -1.12287    
guidesymopt> BEST orientation guidesym value     -20.85029919     for aa    -0.1272715486         1.072643450         1.681533536     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9965913     RMS=    0.7035588756E-02
guidesymcheck> mean and sd:         0.4258890643        0.3131573102 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4254964713        0.3253158343 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5862489022        1.8824283070       -3.4004854124
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50535 E=    -120.949780324177     steps=  143 RMS= 0.69317E-02 Markov E=    -120.996591319278     t=     3056.8
guidesymopt> initial guidesym value for identity orientation=    -20.16283298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27165568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31274594     iterations=    12 aa     -2.62873         1.75103        0.652045    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06560469     iterations=    13 aa     -2.10342       -0.837046       -0.450218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37163029     iterations=     9 aa     0.180414         1.63252       -0.427803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18411203     iterations=     8 aa    -0.118413       -0.213464         1.71694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53215399     iterations=     9 aa      1.01999        0.252232         1.54583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52343019     iterations=    18 aa     0.252534        -1.19487         1.85494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90055052     iterations=    10 aa     0.574440       -0.157187       -0.816937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18411203     iterations=     9 aa    -0.121460       -0.210295         1.68252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18411203     iterations=    19 aa      2.82997       -0.824914       -0.148575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27165568     iterations=    10 aa      1.54541        -2.81119       -0.134896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10847967     iterations=     6 aa    -0.871506        -1.10628        0.226111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55737545     iterations=    14 aa     0.270820       -0.926898         1.72869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21300402     iterations=    14 aa     0.750307        -1.17160        0.215550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91578503     iterations=     9 aa     -3.04456        0.282156       -0.404709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37163029     iterations=     7 aa      2.12361        0.560246        -2.07121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21300402     iterations=    17 aa     -1.90168       -0.786735        -2.47064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97833858     iterations=    11 aa     0.712622         1.33567       -0.210950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17259417     iterations=     8 aa     0.134411        -3.02561       -0.271961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27165568     iterations=    10 aa     0.538112E-01   -0.110118         1.66509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91578503     iterations=     8 aa    -0.299776        0.200606         2.55702    
guidesymopt> BEST orientation guidesym value     -21.06560469     for aa     -2.103418540       -0.8370462512       -0.4502179156     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9497803     RMS=    0.6931658312E-02
guidesymcheck> mean and sd:         0.3987159208        0.2812082943 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241486469        0.3194132874 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50536 E=    -120.950459636036     steps=   63 RMS= 0.75787E-02 Markov E=    -120.949780324177     t=     3056.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50537 E=    -120.751261692852     steps=  132 RMS= 0.69896E-02 Markov E=    -120.950459636036     t=     3056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50538 E=    -120.951082110145     steps=   67 RMS= 0.62640E-02 Markov E=    -120.950459636036     t=     3057.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50539 E=    -121.077730757888     steps=   86 RMS= 0.79378E-02 Markov E=    -120.951082110145     t=     3057.0
guidesymopt> initial guidesym value for identity orientation=    -20.11265639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22664699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03378159     iterations=    15 aa      1.18225        -2.08448        -1.32409    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34873823     iterations=    12 aa     0.490692       -0.924064         2.11329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21232545     iterations=    18 aa    -0.507200        0.934803E-01    -2.25028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03378159     iterations=     8 aa      2.05968        0.957635E-01   -0.854853E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87455014     iterations=     9 aa     -1.19223        0.548941         1.29042    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70830577     iterations=    12 aa     -1.01341       -0.814028         2.40796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15961322     iterations=    12 aa     -1.35652        0.345653       -0.316004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36418730     iterations=    14 aa     0.478401        -1.20119         1.89112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27098583     iterations=    12 aa    -0.451643E-01     1.77998       -0.661526    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84098067     iterations=    12 aa      1.07100       -0.806840E-01    -1.56169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34586328     iterations=     7 aa     -1.27702       -0.511667         1.11204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87455014     iterations=     9 aa      1.81109       -0.955074        0.898949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70830577     iterations=    12 aa      1.96795       -0.947479        0.246138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16055842     iterations=    10 aa     0.978339         1.50404        -1.08461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45448045     iterations=     9 aa      1.04201        0.154146         1.43310    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84098067     iterations=    15 aa     -1.60706        -1.48110       -0.382283E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25248196     iterations=     6 aa    -0.242976        -1.24671         1.31476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16055842     iterations=    13 aa     0.752972         1.58248       -0.894160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34873823     iterations=    11 aa    -0.850873       -0.279695        -1.12887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11849500     iterations=    12 aa     -1.65131        -1.58127       -0.594045    
guidesymopt> BEST orientation guidesym value     -20.84098067     for aa      1.071003586       -0.8068404178E-01    -1.561692736     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0777308     RMS=    0.7937832572E-02
guidesymcheck> mean and sd:         0.4433299128        0.3390189419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6940405897        1.6940405897       -3.1174073580
guidesymcheck> mean and sd:         0.4350472333        0.3402659618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7553701345        3.4494107242       -3.1174073580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50540 E=    -119.375552420249     steps=   89 RMS= 0.62115E-02 Markov E=    -121.077730757888     t=     3057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50541 E=    -118.920229717063     steps=  127 RMS= 0.76138E-02 Markov E=    -121.077730757888     t=     3057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50542 E=    -121.078826382740     steps=   85 RMS= 0.61270E-02 Markov E=    -121.077730757888     t=     3057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50543 E=    -120.532583679066     steps=  110 RMS= 0.57177E-02 Markov E=    -121.078826382740     t=     3057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50544 E=    -120.097671088685     steps=   89 RMS= 0.71202E-02 Markov E=    -121.078826382740     t=     3057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50545 E=    -121.077385578039     steps=   95 RMS= 0.73429E-02 Markov E=    -121.078826382740     t=     3057.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50546 E=    -121.075779408128     steps=  102 RMS= 0.49357E-02 Markov E=    -121.077385578039     t=     3057.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50547 E=    -118.576406781276     steps=   77 RMS= 0.70337E-02 Markov E=    -121.075779408128     t=     3057.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50548 E=    -121.002147199924     steps=   74 RMS= 0.66367E-02 Markov E=    -121.075779408128     t=     3057.5
guidesymopt> initial guidesym value for identity orientation=    -20.07885759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45880700    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84873256     iterations=    16 aa     -1.97239         1.97197        -1.43161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93611526     iterations=     7 aa      1.66362        0.801277E-01    -1.05296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31743008     iterations=     8 aa     -1.12155         2.65800        0.526996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93611526     iterations=    14 aa     -1.21633        -1.00624       -0.552182E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34331113     iterations=    29 aa      1.06426         2.09351         1.68556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37460638     iterations=    10 aa     0.806833        -1.00303       -0.485918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45880700     iterations=    10 aa     0.216714        -1.05590        -1.28343    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84873256     iterations=    10 aa     -2.24110         1.32850        -1.29325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31743008     iterations=     8 aa      2.70899        -1.27613       -0.620289    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34347178     iterations=    12 aa      2.54839       -0.158688       -0.867473    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34347178     iterations=     7 aa    -0.935847        0.159608        -1.99920    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84873256     iterations=    27 aa     -1.67716        -1.41522       -0.871360E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44484729     iterations=    22 aa     -1.11679       -0.276991       -0.978651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34331113     iterations=    15 aa    -0.978129        -1.19508         1.91296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98176311     iterations=    14 aa    -0.783886E-01    0.335055        -1.08482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31743008     iterations=    13 aa    -0.334404       -0.257314       -0.535217    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84873256     iterations=    11 aa     0.578596        0.755148        0.256197    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34347178     iterations=    12 aa    -0.803711         2.43962        0.893823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26909998     iterations=     7 aa      1.48510        0.714045         2.09685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03475107     iterations=    19 aa     -1.28990        0.490238        -2.95395    
guidesymopt> BEST orientation guidesym value     -20.84873256     for aa     -1.972385278         1.971966657        -1.431608397     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0021472     RMS=    0.6636727505E-02
guidesymcheck> mean and sd:         0.4447519605        0.3272872648 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4501207747        0.3200621040 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50549 E=    -120.500780411314     steps=   98 RMS= 0.61280E-02 Markov E=    -121.002147199924     t=     3057.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50550 E=    -119.997380200330     steps=  134 RMS= 0.68653E-02 Markov E=    -121.002147199924     t=     3057.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50551 E=    -120.726298129852     steps=  120 RMS= 0.76803E-02 Markov E=    -121.002147199924     t=     3057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50552 E=    -121.003301824389     steps=   63 RMS= 0.58286E-02 Markov E=    -121.002147199924     t=     3057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50553 E=    -120.504720709846     steps=   85 RMS= 0.77615E-02 Markov E=    -121.003301824389     t=     3057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50554 E=    -120.202387622173     steps=  118 RMS= 0.72310E-02 Markov E=    -121.003301824389     t=     3057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50555 E=    -119.181050370466     steps=  106 RMS= 0.78853E-02 Markov E=    -121.003301824389     t=     3058.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50556 E=    -119.880799344349     steps=  113 RMS= 0.60096E-02 Markov E=    -121.003301824389     t=     3058.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50557 E=    -120.221538852969     steps=   61 RMS= 0.59643E-02 Markov E=    -121.003301824389     t=     3058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50558 E=    -119.679531039121     steps=  156 RMS= 0.73206E-02 Markov E=    -121.003301824389     t=     3058.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50559 E=    -120.792774603081     steps=  103 RMS= 0.65354E-02 Markov E=    -121.003301824389     t=     3058.2
guidesymopt> initial guidesym value for identity orientation=    -19.63603930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20841216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27411654     iterations=    13 aa    -0.783856        -1.04940         2.84615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97388901     iterations=     9 aa     -2.23272         2.01452        0.180932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90666035     iterations=    10 aa    -0.728590         1.50901        0.417234    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71130954     iterations=     7 aa    -0.183517       -0.475348         1.64321    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97388901     iterations=    11 aa     0.679484        -3.24602       -0.347473E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84928177     iterations=    13 aa     -1.25821        0.197562E-01    0.261245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97388901     iterations=    11 aa    -0.195947       -0.106324        -2.31486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93177004     iterations=     9 aa    -0.409402        -1.84770       -0.347904    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.32232068     iterations=     8 aa      2.07567        0.468995       -0.760892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27430047     iterations=     9 aa     -2.32290         1.27021        -1.07763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19077336     iterations=    10 aa    -0.754550         1.72384       -0.846336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63784243     iterations=    20 aa     -1.61366         2.16473       -0.935704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90666035     iterations=     9 aa     -1.98696        0.371361         1.73262    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.32232068     iterations=    14 aa    -0.354677         2.19843         1.06405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27411654     iterations=    11 aa     0.593004        -2.30745       -0.691438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29499883     iterations=    19 aa     0.594630        0.846120        0.457409    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27411654     iterations=    12 aa    -0.719088        0.477116        0.957089E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72441401     iterations=    16 aa      1.62200        -1.64526         1.74712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27411654     iterations=     8 aa     0.839984        -2.19524       -0.582328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97388901     iterations=     7 aa     0.237135       -0.384555E-01     2.63618    
guidesymopt> BEST orientation guidesym value     -20.32232068     for aa      2.075665362        0.4689952611       -0.7608923969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7927746     RMS=    0.6535443067E-02
guidesymcheck> mean and sd:         0.4905693816        0.3869963421 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7427500749        1.7427500749       -3.0797093747
guidesymcheck> mean and sd:         0.4945909593        0.3648655205 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50560 E=    -120.793508636275     steps=   65 RMS= 0.70125E-02 Markov E=    -120.792774603081     t=     3058.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50561 E=    -120.629540726849     steps=   68 RMS= 0.76845E-02 Markov E=    -120.793508636275     t=     3058.3
guidesymopt> initial guidesym value for identity orientation=    -19.71208579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25622889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34459812     iterations=     8 aa      2.31769       -0.540378        0.516287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96689553     iterations=     7 aa    -0.280609E-01   -0.213545        -1.01026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92453761     iterations=     9 aa    -0.643599       -0.339665       -0.947030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88829622     iterations=     8 aa    -0.827786        -1.19271         1.39285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98813911     iterations=     8 aa     -2.05433       -0.966428        -1.47570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25622889     iterations=     9 aa     0.293198         2.15639        -1.24362    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44880158     iterations=    12 aa    -0.623058        -2.07403        0.603806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04430942     iterations=    18 aa      1.51677         1.48881       -0.355805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.36380583     iterations=    13 aa     -1.21497         1.77542         2.03725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17881792     iterations=     8 aa     0.956753        0.994831         2.52614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04430942     iterations=    12 aa    -0.729975       -0.752786       -0.496217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98813911     iterations=    10 aa     -1.95981        -1.07025        -1.41356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27655964     iterations=    10 aa     0.779905         1.89077        0.408210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96689553     iterations=    12 aa     0.452615E-01     2.94832       -0.116522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54696812     iterations=     6 aa    -0.546400       -0.404895        0.313736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27655964     iterations=     8 aa     0.391991        -1.25700         1.78560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81021328     iterations=     9 aa     0.629448         2.34881         1.57205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27655964     iterations=    15 aa      2.23647       -0.286492        -1.17717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98377206     iterations=     7 aa     0.936486        -2.47318       -0.364238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04430942     iterations=    15 aa     -1.12557       -0.270219        -1.50934    
guidesymopt> BEST orientation guidesym value     -20.44880158     for aa    -0.6230575584        -2.074033010        0.6038056328     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6295407     RMS=    0.7684457126E-02
guidesymcheck> mean and sd:         0.4521561403        0.3461477267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7626808802        1.7626808802       -3.6328727939
guidesymcheck> mean and sd:         0.4626416601        0.3530975548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7822690519        2.1884049326       -3.5344709672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50562 E=    -120.668811923909     steps=  126 RMS= 0.59871E-02 Markov E=    -120.629540726849     t=     3058.5
guidesymopt> initial guidesym value for identity orientation=    -19.89055176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04465635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61577597     iterations=     9 aa    -0.929087       -0.615126       -0.413278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01250895     iterations=     9 aa      1.06661         1.63402         1.53341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57113855     iterations=    10 aa     0.933817        0.673092E-01    -1.34529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27764987     iterations=    16 aa     -2.52857         1.57346         1.24978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27764987     iterations=    12 aa      2.11213         1.09779       -0.411168    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71494591     iterations=    24 aa     0.333229E-01    -2.47036       -0.821751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13274586     iterations=    17 aa      1.32946         2.68355       -0.209859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09031708     iterations=     8 aa    -0.650508E-01    -1.53358       -0.426536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34150405     iterations=    14 aa      1.43210        0.133427         1.52355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09031708     iterations=    11 aa     -2.26072       -0.269585        -2.38240    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71494591     iterations=    17 aa     0.680455        0.987785        -2.70225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57113855     iterations=    13 aa     -2.06273         1.95144        -1.30421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27764987     iterations=    15 aa    -0.669253         2.44406        0.862694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19869235     iterations=     8 aa    -0.938882        -1.76629       -0.637220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61577597     iterations=    11 aa     0.469733E-01    -1.21758         1.40871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45501284     iterations=    13 aa      1.11196       -0.630286E-02     1.29194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91393902     iterations=    16 aa    -0.248691        -2.40529        -1.65655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45501284     iterations=    13 aa      1.10766        0.846021         2.42376    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71494591     iterations=    10 aa    -0.722464        0.420403        0.334041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45501284     iterations=    22 aa     -1.21661         1.74636       -0.288121    
guidesymopt> BEST orientation guidesym value     -20.71494591     for aa     0.3332287693E-01    -2.470356940       -0.8217509022     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6688119     RMS=    0.5987140954E-02
guidesymcheck> mean and sd:         0.4585966422        0.3218424613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6768605838        1.6768605838       -2.9212452086
guidesymcheck> mean and sd:         0.4536377563        0.3001172695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50563 E=    -120.483704288576     steps=   80 RMS= 0.75230E-02 Markov E=    -120.668811923909     t=     3058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50564 E=    -120.223681126399     steps=  107 RMS= 0.74576E-02 Markov E=    -120.668811923909     t=     3058.6
guidesymopt> initial guidesym value for identity orientation=    -20.07022479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69993791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18519555     iterations=    11 aa      1.19623        -1.03454         1.09014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89991784     iterations=    16 aa      1.39683        -1.81719       -0.133491    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22230308     iterations=    23 aa     -2.96581        -1.52470        0.219659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69993791     iterations=    27 aa      1.17683        0.466870         1.99189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67381920     iterations=    11 aa      1.90170        -1.78312        -1.71278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04028616     iterations=    13 aa     0.694906E-01    0.276608        -2.50001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21148315     iterations=    12 aa     0.248761       -0.135331         1.36252    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89991784     iterations=    11 aa    -0.984684       -0.243603         1.91274    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89991784     iterations=    15 aa     -1.17556        -2.36551        -1.13744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25013328     iterations=     8 aa     -1.35802        -1.25928        -2.04461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84571833     iterations=    10 aa    -0.918749        0.964138         2.74978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84571833     iterations=    10 aa      1.04632       -0.616444        -2.44468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69993791     iterations=    23 aa     -1.41510        -1.03821        -3.01213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18519555     iterations=    12 aa     -1.21871        -1.18056        -1.53896    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17869187     iterations=    28 aa     -1.76495        0.980638E-01     2.59168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69993791     iterations=    19 aa    -0.767865        -1.20263        -2.46159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67381920     iterations=    10 aa      2.17666       -0.457350        -1.23331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69993791     iterations=    18 aa     -2.22409        0.440261E-01    0.837195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69993791     iterations=    13 aa    -0.799083        -1.19861        -2.49321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02539962     iterations=    10 aa      1.50238         1.60202         1.42659    
guidesymopt> BEST orientation guidesym value     -20.89991784     for aa      1.396831873        -1.817193934       -0.1334908296     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2236811     RMS=    0.7457639209E-02
guidesymcheck> mean and sd:         0.4287882074        0.3082801215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7226556160        1.7226556160       -2.9087716183
guidesymcheck> mean and sd:         0.4288180438        0.2781979363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50565 E=    -118.975135983809     steps=  146 RMS= 0.75616E-02 Markov E=    -120.223681126399     t=     3058.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50566 E=    -119.467643144003     steps=   83 RMS= 0.65468E-02 Markov E=    -120.223681126399     t=     3058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50567 E=    -119.454831794656     steps=   68 RMS= 0.77145E-02 Markov E=    -120.223681126399     t=     3058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50568 E=    -119.897164895307     steps=  111 RMS= 0.64370E-02 Markov E=    -120.223681126399     t=     3058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50569 E=    -120.098343705687     steps=   80 RMS= 0.75843E-02 Markov E=    -120.223681126399     t=     3058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50570 E=    -119.860560402099     steps=   68 RMS= 0.54754E-02 Markov E=    -120.223681126399     t=     3059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50571 E=    -120.198199766729     steps=   66 RMS= 0.70346E-02 Markov E=    -120.223681126399     t=     3059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50572 E=    -120.226446260766     steps=  107 RMS= 0.71323E-02 Markov E=    -120.223681126399     t=     3059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50573 E=    -118.354755646243     steps=  134 RMS= 0.76721E-02 Markov E=    -120.226446260766     t=     3059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50574 E=    -117.537031098594     steps=  122 RMS= 0.63172E-02 Markov E=    -120.226446260766     t=     3059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50575 E=    -119.373518426910     steps=   97 RMS= 0.76956E-02 Markov E=    -120.226446260766     t=     3059.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50576 E=    -119.488461606204     steps=  106 RMS= 0.56055E-02 Markov E=    -120.226446260766     t=     3059.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50577 E=    -120.682015649052     steps=  133 RMS= 0.70025E-02 Markov E=    -120.226446260766     t=     3059.4
guidesymopt> initial guidesym value for identity orientation=    -19.84028308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51746058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09857219     iterations=     8 aa     0.255443         3.03539        0.336031    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51746058     iterations=    17 aa      1.04146       -0.665932        -2.53176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01083715     iterations=    12 aa    -0.353607       -0.511289        0.130944    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53302986     iterations=    12 aa     0.526698       -0.822160        0.129599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83420062     iterations=    10 aa      1.64837        0.424951E-01   -0.321769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83420062     iterations=     7 aa     0.464703        -2.07689         2.27867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78158347     iterations=    13 aa    -0.935300        -1.88355        0.910334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38910586     iterations=    12 aa      2.20751       -0.933844        -1.24156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06094497     iterations=     7 aa    -0.593058        -1.19945        -2.64240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01083715     iterations=     9 aa    -0.367338       -0.501145        0.777949E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04907084     iterations=     7 aa     0.819165        -1.63521        0.801778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05150577     iterations=    17 aa      1.64142       -0.573445         1.90913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51746058     iterations=    12 aa      1.03953       -0.208616        -1.88066    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74177238     iterations=    10 aa      1.92488        -1.05628        0.292908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01303635     iterations=     8 aa    -0.314036         1.97561        -1.40456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09011685     iterations=     9 aa      1.11141         1.65990         1.40899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53302986     iterations=    13 aa      1.26644        0.376154         2.43490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87762635     iterations=     4 aa      1.21544        0.203177         1.05413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53302986     iterations=     7 aa    -0.545389        -1.00510        -1.80938    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38910586     iterations=    15 aa     0.462149         2.14240        0.756951    
guidesymopt> BEST orientation guidesym value     -20.74177238     for aa      1.924877679        -1.056278007        0.2929082960     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6820156     RMS=    0.7002479184E-02
guidesymcheck> mean and sd:         0.4175905122        0.3051611479 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.3599018000        1.3599018000       -3.6965529011
      35        1.3975710652        1.3975710652       -3.6684240045
guidesymcheck> suggest replacing atom       35 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50578 E=     -119.6904653097 steps=  108 RMS= 0.66942E-02                               t=     3059.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50579 E=     -120.6822887977 steps=   75 RMS= 0.59047E-02                               t=     3059.5
guidesymcheck> mean and sd:         0.3944375043        0.2417245154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.2036774686        2.4329277103       -3.0696150399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50580 E=    -120.429665775456     steps=   71 RMS= 0.62253E-02 Markov E=    -120.682015649052     t=     3059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50581 E=    -120.061409446342     steps=   73 RMS= 0.77708E-02 Markov E=    -120.682015649052     t=     3059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50582 E=    -119.610617730860     steps=  137 RMS= 0.67096E-02 Markov E=    -120.682015649052     t=     3059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50583 E=    -120.641241062496     steps=  107 RMS= 0.72227E-02 Markov E=    -120.682015649052     t=     3059.8
guidesymopt> initial guidesym value for identity orientation=    -19.80374699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30180946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20776456     iterations=    13 aa    -0.740668        0.431812         2.53758    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39586771     iterations=    10 aa      1.41379        -1.85210         1.06804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11712497     iterations=    10 aa      1.24108       -0.762196       -0.237542    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83144729     iterations=    13 aa    -0.156203        -2.36039       -0.892412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79718732     iterations=     9 aa     -2.06510         1.25451       -0.518921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30180946     iterations=     8 aa     -1.26128        0.461970        -1.96755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50291976     iterations=    11 aa    -0.469677         1.01836         2.62513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03794672     iterations=    37 aa     -2.45103        0.136699        -2.14142    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30180946     iterations=    10 aa     0.407231        -1.27470         1.95019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03093657     iterations=    13 aa     0.687347E-01     2.26190        -1.38044    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83144729     iterations=     7 aa      2.28236         1.25683         1.27260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12265993     iterations=    16 aa      1.38512       -0.478860       -0.661114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30044915     iterations=     7 aa      1.90131        0.547430       -0.586033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56650845     iterations=    16 aa      1.05696       -0.203596E-01    -1.70598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05627589     iterations=     8 aa    -0.607832       -0.267304         2.63969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79718732     iterations=     9 aa     0.519726        0.760826         1.83341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83278882     iterations=    10 aa      1.75037         1.96742       -0.372426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50291976     iterations=    10 aa     0.604089        0.525677        0.242488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06628296     iterations=     7 aa     0.336000        -1.45387       -0.297674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05924335     iterations=     6 aa     0.643865       -0.966555       -0.510689    
guidesymopt> BEST orientation guidesym value     -20.83144729     for aa      2.282357657         1.256829527         1.272600120     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6412411     RMS=    0.7222712855E-02
guidesymcheck> mean and sd:         0.3994709217        0.3583872629 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7623360316        1.7623360316       -3.4364703627
guidesymcheck> mean and sd:         0.4166204041        0.3877850947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8201916095        2.4071058341       -3.1353051764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50584 E=    -119.794068160956     steps=  100 RMS= 0.72240E-02 Markov E=    -120.641241062496     t=     3059.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50585 E=    -120.647147753530     steps=   69 RMS= 0.53692E-02 Markov E=    -120.641241062496     t=     3059.9
guidesymopt> initial guidesym value for identity orientation=    -19.78320606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33768954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21463116     iterations=     9 aa      2.07715        -1.80900        0.823536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21121383     iterations=    11 aa    -0.498319         2.08313       -0.240100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10149966     iterations=    15 aa     -1.70975        0.805528E-01   -0.182442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92436773     iterations=     5 aa    -0.120758       -0.295601        0.309201    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86009873     iterations=    12 aa      1.57619        -1.53927        0.273757E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24094136     iterations=    21 aa     -1.28144       -0.673149        -2.90484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21463116     iterations=    15 aa    -0.505234        0.563018         1.94039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51915772     iterations=    13 aa     0.723279        0.565197       -0.457414    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86009873     iterations=     7 aa     0.993116        0.998755        -2.77723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76184009     iterations=    11 aa     0.527186        -1.15356        0.177813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01828889     iterations=    16 aa    -0.855230         2.95425        0.566380    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86009873     iterations=     9 aa      1.60482        -1.50981        0.481989E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01828889     iterations=    11 aa      2.78190        0.161417       -0.133690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51915772     iterations=    13 aa     0.744583        0.541339       -0.521794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72058238     iterations=    13 aa      1.01319        0.987273        -1.88996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86206216     iterations=    11 aa      1.02290         1.40753       -0.287738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33768954     iterations=    11 aa    -0.536075       -0.992469        0.513246    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86009873     iterations=    12 aa    -0.823584        0.473355        0.511225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86206216     iterations=    10 aa    -0.151104        -1.42401        0.540732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07539385     iterations=    15 aa    -0.991609         1.34355        0.334229    
guidesymopt> BEST orientation guidesym value     -20.86009873     for aa     0.9931157937        0.9987550736        -2.777227017     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6471478     RMS=    0.5369246651E-02
guidesymcheck> mean and sd:         0.4206358423        0.3989655685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8385786729        1.8385786729       -3.0988539009
guidesymcheck> mean and sd:         0.3879054506        0.3474850620 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6758258575        2.4153522049       -3.4294061719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50586 E=    -119.161628307648     steps=  106 RMS= 0.78543E-02 Markov E=    -120.647147753530     t=     3060.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50587 E=    -120.349848673591     steps=   92 RMS= 0.74256E-02 Markov E=    -120.647147753530     t=     3060.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50588 E=    -119.474892730718     steps=  194 RMS= 0.62273E-02 Markov E=    -120.647147753530     t=     3060.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50589 E=    -120.645278840719     steps=   91 RMS= 0.65610E-02 Markov E=    -120.647147753530     t=     3060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50590 E=    -120.277899541426     steps=  175 RMS= 0.68954E-02 Markov E=    -120.645278840719     t=     3060.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50591 E=    -120.692713658587     steps=  116 RMS= 0.77121E-02 Markov E=    -120.645278840719     t=     3060.4
guidesymopt> initial guidesym value for identity orientation=    -20.09827853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22974968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15746805     iterations=    11 aa      1.66029         1.01025        -1.68478    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94633580     iterations=     9 aa     0.949267         1.81302        0.388929    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94633580     iterations=    11 aa     0.353003         2.08600        0.772204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94059023     iterations=     7 aa    -0.967681       -0.830817E-01   -0.131273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49264741     iterations=    11 aa    -0.246188        0.488522       -0.306861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31174169     iterations=    11 aa     -1.51622        0.773612       -0.185274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15557687     iterations=     9 aa    -0.978374         1.66286        0.457908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73950916     iterations=    14 aa     -2.45974        0.182813       -0.709363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20094904     iterations=    23 aa     0.463790E-01     1.52002       -0.965190E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73950916     iterations=     8 aa    -0.686733        0.960303         2.79843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28825654     iterations=    11 aa      1.21177         1.27731        0.329119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32561023     iterations=    10 aa     0.624701        0.969150       -0.714811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16293062     iterations=    10 aa    -0.887694        -1.38890        -1.76159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15557687     iterations=    10 aa      1.11026       -0.775221         1.32031    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28271981     iterations=    18 aa     -2.15122        -1.86507        -1.48484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31174169     iterations=     8 aa     -1.37165        -1.51650         1.66519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94059023     iterations=     7 aa     0.812990         2.30467         1.13326    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58741022     iterations=    15 aa     -2.37977        0.250009        0.746537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58741022     iterations=     9 aa     -2.45241       -0.168807        0.901413    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28271981     iterations=     9 aa    -0.961552        0.281266        0.913231    
guidesymopt> BEST orientation guidesym value     -21.28271981     for aa    -0.9615519636        0.2812662098        0.9132306646     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6927137     RMS=    0.7712077477E-02
guidesymcheck> mean and sd:         0.3337536511        0.2392145552 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3466364225        0.2659114863 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.2871822456        2.1735716745       -3.2891518441
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50592 E=    -118.489894390297     steps=   83 RMS= 0.74964E-02 Markov E=    -120.692713658587     t=     3060.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50593 E=    -119.483428483048     steps=  152 RMS= 0.79323E-02 Markov E=    -120.692713658587     t=     3060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50594 E=    -120.640728565918     steps=   70 RMS= 0.57471E-02 Markov E=    -120.692713658587     t=     3060.6
guidesymopt> initial guidesym value for identity orientation=    -19.98385117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71784774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15141816     iterations=     7 aa     -1.18189        -1.74123        -1.29217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18088092     iterations=     8 aa    -0.800546E-02    0.169464         1.48045    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12660846     iterations=     9 aa      1.85432        -1.13615        0.265784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15832775     iterations=    11 aa      2.13075         1.69407        0.277405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34569453     iterations=    11 aa    -0.490548        0.329100        0.594982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46698581     iterations=     7 aa     0.984311        0.222504         1.96849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34569453     iterations=    14 aa     0.741256        -2.47849       -0.289397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46698581     iterations=    19 aa     -1.01554         2.08459       -0.288278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14631407     iterations=    10 aa    -0.411697         1.68073       -0.436809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27524913     iterations=     8 aa      1.18802        0.532918        -1.74780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71784774     iterations=    11 aa     0.555529         2.06971        0.761387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46698581     iterations=    19 aa    -0.618943E-02   -0.918054        -1.38928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42750908     iterations=    20 aa     -2.26621         1.43346        -1.18465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25603103     iterations=     8 aa      1.42405        -1.78460        -1.95070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42750908     iterations=    12 aa    -0.905528E-02    0.956965         1.54484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14203490     iterations=    15 aa    -0.320859        -2.12287         1.75547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71784774     iterations=    18 aa      1.66023         1.20594       -0.676681E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40950703     iterations=     9 aa      1.21729       -0.499342        -2.45485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19726749     iterations=    11 aa     -1.06017       -0.474021        -1.40278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94600964     iterations=    17 aa      1.73744         2.38362       -0.874224    
guidesymopt> BEST orientation guidesym value     -21.12660846     for aa      1.854317399        -1.136146033        0.2657844287     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6407286     RMS=    0.5747148410E-02
guidesymcheck> mean and sd:         0.3547859657        0.2794947427 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.2007528001        1.2007528001       -3.3494348500
      39        1.5058617487        1.5058617487       -3.1958514434
guidesymcheck> suggest replacing atom       39 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50595 E=     -119.7911384553 steps=   81 RMS= 0.70295E-02                               t=     3060.7
guidesymcheck> suggest replacing atom       31 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50596 E=     -119.9807586203 steps=   64 RMS= 0.69873E-02                               t=     3060.7
guidesymcheck> mean and sd:         0.3641196700        0.2829916748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2709741917        1.4133244488       -3.4211381009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50597 E=    -120.084304788008     steps=  118 RMS= 0.67228E-02 Markov E=    -120.640728565918     t=     3060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50598 E=    -120.640506296399     steps=   76 RMS= 0.77034E-02 Markov E=    -120.640728565918     t=     3060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50599 E=    -119.871285797909     steps=   68 RMS= 0.70617E-02 Markov E=    -120.640506296399     t=     3060.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50600 E=    -119.212047518600     steps=  186 RMS= 0.78735E-02 Markov E=    -120.640506296399     t=     3061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50601 E=    -119.872667121969     steps=   75 RMS= 0.71354E-02 Markov E=    -120.640506296399     t=     3061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50602 E=    -120.018917259674     steps=  112 RMS= 0.62249E-02 Markov E=    -120.640506296399     t=     3061.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50603 E=    -119.072786697425     steps=   93 RMS= 0.70582E-02 Markov E=    -120.640506296399     t=     3061.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50604 E=    -120.871221561627     steps=  114 RMS= 0.71645E-02 Markov E=    -120.640506296399     t=     3061.2
guidesymopt> initial guidesym value for identity orientation=    -20.20017137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05569516    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41814750     iterations=     9 aa      2.01007         2.42245        0.877706    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24502015     iterations=     9 aa      1.73594       -0.833319         1.89357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35460490     iterations=    11 aa    -0.997962E-01    0.136258        -1.79478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59809019     iterations=     9 aa    -0.305338         2.09624       -0.379573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35460490     iterations=    12 aa      2.64419        -1.43416       -0.978876E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40327912     iterations=    18 aa      1.02465         2.23309        0.226529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24502015     iterations=    10 aa    -0.145030         1.60746        0.353610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59809019     iterations=     8 aa      1.54409         1.86107        -1.27460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30331755     iterations=     8 aa    -0.514202        -2.06268        -1.36849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35460490     iterations=     7 aa    -0.353674E-01    0.201036        -2.70791    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05569516     iterations=    10 aa      2.18460       -0.639133        0.524411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61667721     iterations=     7 aa     0.389514        -2.58249        0.242975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40327912     iterations=     9 aa     0.610355       -0.745487         2.59606    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05569516     iterations=    11 aa    -0.177596        -2.39228       -0.910545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41240241     iterations=    10 aa      2.37946         1.47748       -0.122313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62347501     iterations=     9 aa      1.02737       -0.268457E-01    -1.14187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45415628     iterations=    13 aa     -1.28983        -1.54763         1.72658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46859181     iterations=     8 aa     -1.26537        0.915668       -0.561518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45415628     iterations=    10 aa      1.35532       -0.611423       -0.153090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26388805     iterations=     5 aa    -0.545937         1.48850        -1.12455    
guidesymopt> BEST orientation guidesym value     -21.05569516     for aa    -0.6039665059        0.6930030892       -0.1569348286     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8712216     RMS=    0.7164452525E-02
guidesymcheck> mean and sd:         0.4057943188        0.2847364398 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4119931151        0.3061333052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3746969213        1.7259916423       -3.1381799908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50605 E=    -120.154148805615     steps=   92 RMS= 0.71854E-02 Markov E=    -120.871221561627     t=     3061.3
guidesymopt> initial guidesym value for identity orientation=    -20.29037768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75812663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75812663     iterations=    13 aa    -0.964148       -0.840705         2.72422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38915659     iterations=    10 aa      1.32276       -0.187393         1.28756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58502767     iterations=     7 aa     -2.02452       -0.826032       -0.353396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35512557     iterations=    11 aa    -0.137015        -1.10368        0.487977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22283606     iterations=     9 aa     0.650051        0.871497       -0.968939    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91762325     iterations=     8 aa     0.558992        -1.28846         2.10737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29036264     iterations=    10 aa      1.98041        0.545667        -1.69490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24109193     iterations=    12 aa     -1.00530        0.391892E-01   -0.541858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42825477     iterations=    13 aa     -1.83157        -2.65351        0.284700E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30018335     iterations=     8 aa    -0.617250         2.33806        -1.14093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97621936     iterations=     7 aa      1.13565       -0.156072       -0.604875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96644392     iterations=    14 aa     0.797346       -0.831310         1.16981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49831481     iterations=    10 aa     -2.39984       -0.689936         1.36758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20563628     iterations=     8 aa    -0.832680        -1.87659        -1.69849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15179839     iterations=    10 aa      1.95584       -0.665632       -0.386098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30073113     iterations=     8 aa     -1.28320       -0.622592         1.27603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07332255     iterations=     8 aa      1.71637        -1.63827         1.94586    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91762325     iterations=    16 aa     -3.77799       -0.791977         1.28626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75812663     iterations=    21 aa     -1.56167        -2.22962        -1.25650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19374050     iterations=     7 aa     -1.53147        -2.42812        0.619487    
guidesymopt> BEST orientation guidesym value     -20.91762325     for aa     0.5589922443        -1.288456429         2.107369752     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1541488     RMS=    0.7185401779E-02
guidesymcheck> mean and sd:         0.4405279255        0.3657083027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9591638578        1.9591638578       -3.3714083405
guidesymcheck> mean and sd:         0.4428461055        0.4123705757 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.5266126628        4.4857765206       -3.3714083405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50606 E=    -119.760090692013     steps=  109 RMS= 0.60873E-02 Markov E=    -120.154148805615     t=     3061.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50607 E=    -119.263193282233     steps=  104 RMS= 0.73522E-02 Markov E=    -120.154148805615     t=     3061.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50608 E=    -119.494635968150     steps=  106 RMS= 0.64876E-02 Markov E=    -120.154148805615     t=     3061.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50609 E=    -119.303388970768     steps=  119 RMS= 0.70151E-02 Markov E=    -120.154148805615     t=     3061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50610 E=    -119.749617236888     steps=   76 RMS= 0.73597E-02 Markov E=    -120.154148805615     t=     3061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50611 E=    -119.130253764027     steps=  117 RMS= 0.79720E-02 Markov E=    -120.154148805615     t=     3061.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50612 E=    -119.500727571923     steps=   91 RMS= 0.73472E-02 Markov E=    -120.154148805615     t=     3061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50613 E=    -119.893784183167     steps=  131 RMS= 0.64783E-02 Markov E=    -120.154148805615     t=     3061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50614 E=    -119.292840433634     steps=   97 RMS= 0.69121E-02 Markov E=    -120.154148805615     t=     3061.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50615 E=    -120.177991440457     steps=   75 RMS= 0.59635E-02 Markov E=    -120.154148805615     t=     3061.9
guidesymopt> initial guidesym value for identity orientation=    -20.29177969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95671606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32388410     iterations=     8 aa     0.533685        0.427418         2.53039    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95671606     iterations=     7 aa     0.201208        -2.38169         1.00475    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95671606     iterations=    13 aa     0.184725        -2.37994        0.998457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38802840     iterations=    17 aa     0.590327E-01   -0.512556E-01     1.37621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09317510     iterations=    11 aa      1.34243        0.969846        -1.31361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92937252     iterations=     8 aa      1.07500       -0.957322        0.837583    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95671606     iterations=    14 aa    -0.570134         1.14141         2.37970    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28679976     iterations=    10 aa      1.35626       -0.964108        0.246819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52447481     iterations=    11 aa     0.639400E-01    -2.05162        -2.35541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60457242     iterations=    14 aa      2.37003         1.18795         1.25951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38802840     iterations=     8 aa     0.851775E-01   -0.263624E-01     2.20541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51198041     iterations=    10 aa     -1.00676        -2.45071        0.495028E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95671606     iterations=    17 aa    -0.932207         1.09897         2.77346    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17746488     iterations=    13 aa    -0.366523       -0.798972         1.63431    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09596134     iterations=     8 aa      1.35639        -1.27766        -1.64375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07765143     iterations=     7 aa     0.130502         1.66999        -2.23106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25644823     iterations=     8 aa     -1.49778         1.40236       -0.730142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31281357     iterations=    18 aa     -1.55595         1.07840        0.334400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31281357     iterations=    13 aa      1.46665        0.791775         2.22299    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97954122     iterations=    11 aa     0.211870         2.17357        0.845045    
guidesymopt> BEST orientation guidesym value     -20.97954122     for aa     0.2118704764         2.173571427        0.8450449094     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1779914     RMS=    0.5963527093E-02
guidesymcheck> mean and sd:         0.3975868895        0.3097083666 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197130012        0.3812496444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9626819450        2.7985026080       -3.3480606338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50616 E=    -119.308878698468     steps=  109 RMS= 0.55497E-02 Markov E=    -120.177991440457     t=     3062.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50617 E=    -119.328420732124     steps=  102 RMS= 0.75897E-02 Markov E=    -120.177991440457     t=     3062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50618 E=    -119.738782451786     steps=  107 RMS= 0.69127E-02 Markov E=    -120.177991440457     t=     3062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50619 E=    -120.017477647380     steps=   90 RMS= 0.79116E-02 Markov E=    -120.177991440457     t=     3062.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50620 E=    -119.406690346064     steps=  118 RMS= 0.71889E-02 Markov E=    -120.177991440457     t=     3062.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50621 E=    -119.537976994193     steps=   77 RMS= 0.76519E-02 Markov E=    -120.177991440457     t=     3062.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50622 E=    -118.623043796710     steps=  159 RMS= 0.79239E-02 Markov E=    -120.177991440457     t=     3062.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50623 E=    -120.230904732665     steps=  149 RMS= 0.58955E-02 Markov E=    -120.177991440457     t=     3062.5
guidesymopt> initial guidesym value for identity orientation=    -20.42228046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.95472962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92477248     iterations=    16 aa    -0.155690E-01    0.920853         1.57388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94962559     iterations=    12 aa    -0.809083        0.703181        -2.88046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09556472     iterations=    12 aa     0.656972       -0.984637       -0.177715E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.95472962     iterations=     8 aa     -1.10201        0.944884        -2.50022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64366577     iterations=    10 aa     0.697379         1.32008        0.672102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63128109     iterations=    16 aa     0.816562         1.47370         1.62083    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12080246     iterations=     8 aa    -0.314330        0.880753       -0.978412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09556472     iterations=    15 aa     0.999861       -0.679790        0.659150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64325754     iterations=     7 aa    -0.189892         1.56303        -1.07343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90077551     iterations=    15 aa      2.83278       -0.693346       -0.246302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09556472     iterations=    18 aa     -2.25382       -0.457466         1.42498    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87418581     iterations=    11 aa     0.326552        -2.07751        -1.15401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63128109     iterations=     9 aa      1.09650        -1.18685        -1.39229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92477248     iterations=    17 aa     0.669189        0.480039       -0.237668    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.95472962     iterations=    15 aa      1.05449         1.84397        0.399973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92477248     iterations=    10 aa    -0.227263        -2.42576        0.706882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92477248     iterations=    14 aa     0.547137        0.614338        0.178999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12080246     iterations=     9 aa      2.37065        0.683972        0.985338    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81427106     iterations=     7 aa    -0.174571        -1.43986        0.109306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81427106     iterations=    11 aa     0.868246        -1.31724         1.24054    
guidesymopt> BEST orientation guidesym value     -21.95472962     for aa      1.893609956        0.9392043840       -0.3086759307     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2309047     RMS=    0.5895486769E-02
guidesymcheck> mean and sd:         0.3425781476        0.3547678004 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.5278203044        1.5278203044       -3.6647289815
      21        1.5687088956        1.5687088956       -3.7253030595
guidesymcheck> suggest replacing atom       21 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50624 E=     -119.8710770737 steps=   90 RMS= 0.74993E-02                               t=     3062.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50625 E=     -119.5277866019 steps=   84 RMS= 0.68976E-02                               t=     3062.6
guidesymcheck> mean and sd:         0.3305524132        0.3307605729 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.4629422532        1.6784364236       -3.2739914872
      37        1.5106935995        2.5327939322       -3.6291092091
guidesymcheck> suggest replacing atom       37 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50626 E=     -118.9485884783 steps=   40 RMS= 0.72037E-02                               t=     3062.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50627 E=     -119.3269859863 steps=   73 RMS= 0.56225E-02                               t=     3062.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50628 E=    -119.697748723990     steps=   71 RMS= 0.60622E-02 Markov E=    -120.230904732665     t=     3062.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50629 E=    -120.230483233979     steps=   63 RMS= 0.66753E-02 Markov E=    -120.230904732665     t=     3062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50630 E=    -119.678354840030     steps=   84 RMS= 0.77106E-02 Markov E=    -120.230483233979     t=     3062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50631 E=    -120.230901385654     steps=   80 RMS= 0.71222E-02 Markov E=    -120.230483233979     t=     3062.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50632 E=    -119.040900197617     steps=   90 RMS= 0.69322E-02 Markov E=    -120.230901385654     t=     3062.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50633 E=    -118.618089922194     steps=  103 RMS= 0.63994E-02 Markov E=    -120.230901385654     t=     3063.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50634 E=    -120.229941784537     steps=  114 RMS= 0.75282E-02 Markov E=    -120.230901385654     t=     3063.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50635 E=    -119.659384208660     steps=   66 RMS= 0.76560E-02 Markov E=    -120.229941784537     t=     3063.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50636 E=    -119.471684840410     steps=   83 RMS= 0.66651E-02 Markov E=    -120.229941784537     t=     3063.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50637 E=    -118.778141390774     steps=   90 RMS= 0.75782E-02 Markov E=    -120.229941784537     t=     3063.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50638 E=    -120.231313617537     steps=   67 RMS= 0.69785E-02 Markov E=    -120.229941784537     t=     3063.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50639 E=    -118.990076549423     steps=  178 RMS= 0.69816E-02 Markov E=    -120.231313617537     t=     3063.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50640 E=    -119.491245942152     steps=   79 RMS= 0.76610E-02 Markov E=    -120.231313617537     t=     3063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50641 E=    -119.694518206413     steps=   66 RMS= 0.60904E-02 Markov E=    -120.231313617537     t=     3063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50642 E=    -119.968842484266     steps=   95 RMS= 0.63420E-02 Markov E=    -120.231313617537     t=     3063.5
guidesymopt> initial guidesym value for identity orientation=    -20.19819913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31229681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43704109     iterations=     8 aa     -1.35793         1.37240        0.112036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27771280     iterations=    11 aa     -1.26914         1.34184        -2.35565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31229681     iterations=    11 aa    -0.160572        0.109300         2.76267    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53410720     iterations=    13 aa      1.12127       -0.155399E-01     1.63651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47149798     iterations=    19 aa      2.62423         1.13337       -0.135406E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54941945     iterations=    12 aa      2.34486        0.502320E-01    0.836732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31787271     iterations=    15 aa     -2.19153       -0.765499       -0.472032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27335856     iterations=    12 aa     -1.54876        -2.11901       -0.170356    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54941945     iterations=     9 aa    -0.925579        0.285575        0.853840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17160868     iterations=    11 aa     -1.44644        -2.40554        0.517970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15141187     iterations=    10 aa      1.37406        0.888830        0.645390    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41845100     iterations=     7 aa     0.697929       -0.359335        -1.58674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38359011     iterations=     8 aa      1.69079       -0.923382         1.57203    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67475272     iterations=    17 aa    -0.153685        -1.09580         1.10954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17160868     iterations=     8 aa    -0.827216        -2.76593        0.621446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09636301     iterations=     6 aa      1.95739        -1.76377       -0.737979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32630215     iterations=    13 aa     0.824109       -0.283305        -2.10430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04198876     iterations=    20 aa    -0.736995         2.17747        0.550411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54941945     iterations=    11 aa      2.01997       -0.941837        0.360111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41723176     iterations=    10 aa     0.567713       -0.349273        0.267566    
guidesymopt> BEST orientation guidesym value     -20.67475272     for aa    -0.1536851277        -1.095800431         1.109543230     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9688425     RMS=    0.6341987073E-02
guidesymcheck> mean and sd:         0.5396769820        0.4598884347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.2081197412        2.2081197412       -3.2165004611
guidesymcheck> mean and sd:         0.4728556601        0.3542038340 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50643 E=    -119.968563581496     steps=  113 RMS= 0.75204E-02 Markov E=    -119.968842484266     t=     3063.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50644 E=    -119.668491471741     steps=   64 RMS= 0.74254E-02 Markov E=    -119.968563581496     t=     3063.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50645 E=    -119.787405876998     steps=  120 RMS= 0.59625E-02 Markov E=    -119.968563581496     t=     3063.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50646 E=    -120.205015236660     steps=  104 RMS= 0.70509E-02 Markov E=    -119.968563581496     t=     3063.7
guidesymopt> initial guidesym value for identity orientation=    -20.15802668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29675441    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50531007     iterations=     9 aa     0.254662        -1.24946         2.15701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36981073     iterations=     7 aa     0.425329        0.766220        0.451995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32987623     iterations=    10 aa     0.189363        -3.03746        0.614973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13062457     iterations=     9 aa      1.21014       -0.171845       -0.525288    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61127340     iterations=    10 aa      2.16612         1.63050        -1.52313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37473820     iterations=     8 aa      1.08489        -2.17389        -1.73997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32454288     iterations=    11 aa    -0.428855        -2.49285        0.884286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18701387     iterations=    11 aa    -0.434074         1.50970        -1.51451    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64845231     iterations=    12 aa    -0.899359E-01     1.03709        -1.36328    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93348373     iterations=     9 aa      1.62965       -0.458924        0.884483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61127340     iterations=    14 aa      2.28406         1.54083        -1.54838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26681208     iterations=     8 aa      1.30471        0.485400        -1.74492    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68620382     iterations=    12 aa    -0.849807         1.13790        -3.08586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14081420     iterations=    13 aa    -0.903986       -0.697400        -1.35889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13062457     iterations=    12 aa     0.880968        0.938660         1.14319    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68620382     iterations=     7 aa      1.93212         1.24066       -0.219203    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68620382     iterations=    20 aa    -0.610657       -0.598686       -0.119599E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27956887     iterations=    13 aa     0.756115        0.166635         2.53197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52268609     iterations=    14 aa    -0.424051        -1.58275       -0.379255    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64845231     iterations=    12 aa    -0.970472        -1.07311         2.80054    
guidesymopt> BEST orientation guidesym value     -20.68620382     for aa    -0.6106571874       -0.5986860969       -0.1195992541E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2050152     RMS=    0.7050920214E-02
guidesymcheck> mean and sd:         0.5290431302        0.4028114861 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5511869476        0.4611485198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.2902624262        3.5800190350       -3.2476992593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50647 E=    -120.211296333657     steps=   66 RMS= 0.68270E-02 Markov E=    -120.205015236660     t=     3063.8
guidesymopt> initial guidesym value for identity orientation=    -20.11043330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73138597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19159790     iterations=    13 aa      1.11655        -1.73874        0.465673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25518440     iterations=    13 aa    -0.921964E-01   -0.896494E-01     1.93390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53195234     iterations=    10 aa      1.13104        -1.82335       -0.316055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39617083     iterations=    10 aa    -0.352671        0.836814       -0.417664    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20908026     iterations=    10 aa     0.929480        -2.39354        -1.58976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25518440     iterations=    11 aa      2.91602        0.873043        0.781138E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39617083     iterations=    12 aa     0.588632E-01    0.968870        -1.26801    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73138597     iterations=     7 aa     0.773237        -1.03063         2.69536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48176383     iterations=    17 aa      2.11846        0.134184        -2.14810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20908026     iterations=    15 aa     0.470687         2.28163         1.30192    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73138597     iterations=    12 aa    -0.853748       -0.312924       -0.704075    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73138597     iterations=    17 aa     -1.45878         2.29252         1.27719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45211794     iterations=     7 aa     0.938752       -0.791320        -2.17469    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73138597     iterations=    12 aa     0.830367        -3.14566        -1.38086    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73138597     iterations=    21 aa    -0.510364       -0.737497        0.441041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96826626     iterations=     7 aa    -0.396229        -1.81198         1.13642    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53195234     iterations=     9 aa      2.23455         1.04851         1.26803    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73138597     iterations=     9 aa      2.28533        0.405231       -0.581135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61548700     iterations=     7 aa      1.18423        0.276861         1.99129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27993009     iterations=     9 aa     0.636787       -0.366930E-01    -2.24413    
guidesymopt> BEST orientation guidesym value     -20.73138597     for aa     0.8303665974        -3.145656961        -1.380858848     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2112963     RMS=    0.6826994693E-02
guidesymcheck> mean and sd:         0.5200478787        0.4372643304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.6585002385        2.6585002385       -3.3221288702
guidesymcheck> mean and sd:         0.4812150091        0.3297080724 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50648 E=    -118.714813029411     steps=  110 RMS= 0.59440E-02 Markov E=    -120.211296333657     t=     3063.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50649 E=    -120.295398341656     steps=   75 RMS= 0.65082E-02 Markov E=    -120.211296333657     t=     3063.9
guidesymopt> initial guidesym value for identity orientation=    -20.20050651    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34666447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96090782     iterations=     9 aa     -1.62092       -0.188965        -1.04772    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42768074     iterations=     8 aa      1.91605        0.434340        -1.93842    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44593103     iterations=    14 aa     -1.23408       -0.537167         2.15934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09783815     iterations=     8 aa     -1.79818        0.180353         1.64757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03179350     iterations=    10 aa     -1.06685         1.10575        0.900435E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52862663     iterations=    10 aa     -2.32731        -1.09130         1.34779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42768074     iterations=     9 aa     0.717674E-01     1.54612       -0.143170E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44593103     iterations=    13 aa     -1.67703        -2.00527        -1.52149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41767732     iterations=    11 aa     -1.45596       -0.591413        0.830856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06869969     iterations=    10 aa    -0.835571         1.99034        0.635711    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37858755     iterations=    16 aa    -0.112095        0.432205E-01    0.625160E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08843078     iterations=     7 aa     0.595266E-01   -0.569447        -3.00585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06869969     iterations=    11 aa    -0.621554       -0.890478       -0.854749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36191414     iterations=    17 aa    -0.376856         1.22979         2.08858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15604936     iterations=     7 aa      1.23338         2.53121       -0.663144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37854311     iterations=    12 aa     -1.04946       -0.693246         2.69938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42768074     iterations=    12 aa      1.92730        0.417043        -1.95072    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36191414     iterations=    20 aa      1.07817        0.133917        -1.03693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34654135     iterations=    10 aa     0.535739        -1.29431        -1.47973    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86686011     iterations=    12 aa      1.72790         1.43810       -0.209178E-01
guidesymopt> BEST orientation guidesym value     -20.86686011     for aa      1.727896520         1.438095341       -0.2091781493E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2953983     RMS=    0.6508233862E-02
guidesymcheck> mean and sd:         0.4746337511        0.3652332038 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4506787577        0.3466776816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6272036055        2.6171741839       -3.1547111637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50650 E=    -120.195901269956     steps=   50 RMS= 0.74033E-02 Markov E=    -120.295398341656     t=     3064.0
guidesymopt> initial guidesym value for identity orientation=    -20.12726776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44061176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29315909     iterations=    16 aa    -0.102047        0.704155E-01    0.498874    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44433253     iterations=    17 aa     0.455335         1.50671       -0.409321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21586481     iterations=    14 aa      2.38019       -0.365513         1.18228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14355239     iterations=    11 aa     0.328869         2.38572         1.50557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17322970     iterations=     8 aa     -1.26502        -1.25067       -0.681791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44061176     iterations=    15 aa     -2.16441       -0.262952       -0.592231    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44433253     iterations=    13 aa    -0.583219         1.48507        0.639740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30832708     iterations=    12 aa      1.61142       -0.340412       -0.204091E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44433253     iterations=    24 aa    -0.330864         1.53721        0.386417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20241833     iterations=     8 aa     -2.24181       -0.885774        0.800065E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21997226     iterations=     7 aa      2.49501       -0.348147E-01   -0.210701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14355239     iterations=     9 aa     -1.13848       -0.183907        0.321482E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15599458     iterations=    12 aa     -2.47092         2.03700        0.398531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18315600     iterations=    15 aa     -1.14673         2.06013        0.637278    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44429211     iterations=    22 aa    -0.125885        -2.36066         1.04568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18315600     iterations=    17 aa      1.73923         1.62881       -0.717065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30832708     iterations=     9 aa      1.55203       -0.566678       -0.236758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29315909     iterations=    11 aa    -0.147467       -0.108787         2.97335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37833530     iterations=     9 aa    -0.479119        0.914719       -0.595074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17322970     iterations=     6 aa     -2.23917        0.514843        -1.94964    
guidesymopt> BEST orientation guidesym value     -20.44433253     for aa    -0.5832190608         1.485074741        0.6397404365     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1959013     RMS=    0.7403325547E-02
guidesymcheck> mean and sd:         0.5277673117        0.4730915913 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        2.0645569057        2.0645569057       -3.8070581160
      46        2.3054862108        2.3054862108       -2.9809566623
guidesymcheck> suggest replacing atom       46 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50651 E=     -119.8737005307 steps=   94 RMS= 0.72180E-02                               t=     3064.1
guidesymcheck> suggest replacing atom       34 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50652 E=     -119.3076948838 steps=  104 RMS= 0.65398E-02                               t=     3064.2
guidesymcheck> mean and sd:         0.5502685094        0.4600990940 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50653 E=    -118.982491685470     steps=   93 RMS= 0.68396E-02 Markov E=    -120.195901269956     t=     3064.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50654 E=    -119.865485613813     steps=   98 RMS= 0.65335E-02 Markov E=    -120.195901269956     t=     3064.3
guidesymopt> initial guidesym value for identity orientation=    -20.32904249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69432446    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08737817     iterations=    10 aa      2.27779        0.204344       -0.676216    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26741156     iterations=    10 aa     0.101650        -1.57869        -1.43350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71788059     iterations=     8 aa     -1.82964       -0.575384        -1.80715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23383682     iterations=    14 aa     0.675482        -1.89216        0.817899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45920700     iterations=    14 aa     0.233429         1.08489         2.14619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32680850     iterations=    10 aa     -1.16517        -1.51662        0.834372E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44913765     iterations=    17 aa     -1.41442         2.57813        -1.60932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32972745     iterations=    11 aa     0.732574        0.156408       -0.851649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19511375     iterations=     9 aa    -0.355191        0.789491        -1.92570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69432446     iterations=    18 aa      1.16644        0.320241         2.14342    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36102608     iterations=    10 aa    -0.865489         1.48442       -0.264219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71788059     iterations=     8 aa      1.57393        0.894413        -1.51068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58929719     iterations=    11 aa      2.95644        0.583032       -0.613542E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84926212     iterations=    10 aa      2.09537         1.55999         1.51547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43711749     iterations=    12 aa     0.176279E-01     1.23371         1.62166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69432446     iterations=    14 aa      1.08286       -0.590727E-01     1.57514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45920700     iterations=    15 aa     0.566292       -0.997093        -2.28564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36109753     iterations=    11 aa      1.43786        -1.58288        0.583203    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08737817     iterations=    13 aa      1.45207         1.65828        0.159466    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08737817     iterations=     8 aa    -0.154539        -1.00855         1.30568    
guidesymopt> BEST orientation guidesym value     -21.08737817     for aa      1.452071052         1.658282518        0.1594661234     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8654856     RMS=    0.6533455012E-02
guidesymcheck> mean and sd:         0.5161068922        0.5837888715 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        2.8272397666        2.8272397666       -3.2677977575
      21        3.0379490094        3.0379490094       -3.3387796597
guidesymcheck> suggest replacing atom       21 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50655 E=     -119.6836037543 steps=   57 RMS= 0.73774E-02                               t=     3064.3
guidesymcheck> suggest replacing atom        1 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50656 E=     -119.6992377137 steps=  104 RMS= 0.73941E-02                               t=     3064.4
guidesymcheck> mean and sd:         0.4380775869        0.4269154463 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.7425716821        2.0893911750       -3.4835471498
      46        2.7971471026        2.9102644190       -2.8839639308
guidesymcheck> suggest replacing atom       46 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50657 E=     -118.7174603849 steps=   45 RMS= 0.75011E-02                               t=     3064.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50658 E=     -119.1503678953 steps=   93 RMS= 0.75209E-02                               t=     3064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50659 E=    -119.035002422669     steps=  136 RMS= 0.70682E-02 Markov E=    -119.865485613813     t=     3064.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50660 E=    -119.009552959644     steps=  106 RMS= 0.57445E-02 Markov E=    -119.865485613813     t=     3064.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50661 E=    -119.981639147226     steps=  103 RMS= 0.73366E-02 Markov E=    -119.865485613813     t=     3064.7
guidesymopt> initial guidesym value for identity orientation=    -20.41443380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09238891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99108481     iterations=    11 aa     0.871378         2.32618        -1.08276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04735831     iterations=     9 aa     0.137607         2.20966        0.733929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55640823     iterations=     8 aa    -0.578329        -2.41678         1.83677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68540523     iterations=    15 aa     -2.22847        0.212822         2.12981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99108481     iterations=     8 aa      1.10905         2.27960        -1.15725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02684138     iterations=    12 aa     -1.06197        0.308359        0.921810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46487029     iterations=    13 aa     0.347280        -2.36043         1.07593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44378197     iterations=     5 aa     -2.78190        0.993284       -0.204073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46660426     iterations=     9 aa     0.753187        -1.01148       -0.499260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99108481     iterations=    11 aa     -2.40926       -0.860903         1.18737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66582133     iterations=     7 aa    -0.561278        -1.24599       -0.744483E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36899595     iterations=    16 aa     -1.05668       -0.420213        0.370664    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09238891     iterations=    19 aa    -0.180280       -0.992176         1.24808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02684138     iterations=    12 aa     0.249770         1.20985        -1.74735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99108481     iterations=     9 aa     -2.35776        -1.16750         1.26738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04735831     iterations=    32 aa    -0.800717       -0.643015       -0.361340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02684138     iterations=    16 aa     -1.05872        0.315225        0.909662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63914608     iterations=     8 aa     -1.48181        -2.77663       -0.164947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31991251     iterations=     6 aa     -1.80277        0.144714         1.10311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15382880     iterations=     7 aa    -0.147686        -1.85833         1.45529    
guidesymopt> BEST orientation guidesym value     -21.09238891     for aa     -1.053145972        0.4947784213        -2.099530397     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9816391     RMS=    0.7336619838E-02
guidesymcheck> mean and sd:         0.4664309065        0.4246050310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.9116008981        2.9116008981       -3.2095945817
guidesymcheck> mean and sd:         0.5051373279        0.4710569384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.7923683535        3.0513409791       -3.3906024212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50662 E=    -119.824632554864     steps=  110 RMS= 0.73318E-02 Markov E=    -119.981639147226     t=     3064.8
guidesymopt> initial guidesym value for identity orientation=    -20.19470387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81264256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29834211     iterations=     7 aa      1.02444         1.50512         1.05712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32397652     iterations=    17 aa      1.16335        0.189329         2.57639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30111133     iterations=     6 aa     -1.15889        0.896750         2.30388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15631300     iterations=    21 aa     0.474011        0.729367         1.24751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74975396     iterations=    21 aa     0.493936         1.20502        -2.06151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74975396     iterations=    14 aa      1.09572        -1.79458       -0.270975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42534470     iterations=     7 aa    -0.748996E-01   -0.800401         2.92027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24525583     iterations=    10 aa      2.87028       -0.341687E-01   -0.894899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31038822     iterations=     8 aa     -1.35442         1.65591        -1.42389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28156317     iterations=    10 aa     0.231710E-01     1.60852        0.103716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74975396     iterations=    10 aa     0.305035E-01    -2.22607       -0.887633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25064548     iterations=     6 aa      2.01892         1.15648        -1.63794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28131952     iterations=    12 aa      1.87815        -1.18626         1.45804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74975396     iterations=    19 aa      1.48996        -1.46739        0.249923E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56390764     iterations=    13 aa    -0.402771         1.11018         1.99457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57840971     iterations=     8 aa     -2.30463       -0.814752         1.26850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15631300     iterations=    16 aa    -0.516344         2.96351        -1.27399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18143374     iterations=    13 aa     0.434295       -0.152450       -0.746322    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81264256     iterations=     9 aa    -0.833302         2.39302         1.14784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16069965     iterations=    10 aa     -1.16464       -0.422694        0.812446    
guidesymopt> BEST orientation guidesym value     -20.81264256     for aa     -1.036079289        0.6291375765        -2.356705094     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8246326     RMS=    0.7331783375E-02
guidesymcheck> mean and sd:         0.5047656268        0.4710122813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.4467868168        2.4467868168       -3.6265758615
       9        2.5402285655        2.5402285655       -2.7514648619
guidesymcheck> suggest replacing atom        9 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50663 E=     -118.7639025215 steps=   38 RMS= 0.61973E-02                               t=     3064.8
guidesymcheck> suggest replacing atom       37 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50664 E=     -119.3956256993 steps=  127 RMS= 0.70726E-02                               t=     3064.9
guidesymcheck> mean and sd:         0.4632549870        0.3277305306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4617690089        1.6230069574       -3.6165514519
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50665 E=    -120.399940484273     steps=  147 RMS= 0.76352E-02 Markov E=    -119.824632554864     t=     3065.0
guidesymopt> initial guidesym value for identity orientation=    -20.37258459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83885804    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34815784     iterations=     9 aa     -1.82151       -0.158539       -0.406381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37564726     iterations=    13 aa    -0.724167       -0.355738         2.71870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48725276     iterations=    12 aa    -0.772001E-01   -0.173436        0.820220    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83885804     iterations=     8 aa    -0.143191         2.17428       -0.894840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47193044     iterations=    13 aa     0.768918        0.205275         1.23973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40824902     iterations=     7 aa    -0.157920        0.153101         2.96363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35734466     iterations=    12 aa      1.39347       -0.146544       -0.455814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47332603     iterations=     8 aa      1.97703       -0.785321       -0.239116    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83966613     iterations=    17 aa      1.20440        0.520231         2.37286    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84049763     iterations=    10 aa     0.417657        0.763630        0.621639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20432522     iterations=    14 aa    -0.469128        -2.62914         1.21675    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09291211     iterations=    10 aa    -0.761427       -0.462969       -0.254992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51136557     iterations=    10 aa     -1.16457        -1.21213        -1.36764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51136557     iterations=    17 aa     0.531612        -1.42769        0.399636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83885804     iterations=    14 aa    -0.451369         2.08332       -0.725384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75965991     iterations=    11 aa      1.30624       -0.117629        -1.50464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83885804     iterations=    19 aa    -0.969492        -1.21713        -2.54935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14672995     iterations=    10 aa     0.482133        0.537014        -1.61017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34807026     iterations=     8 aa      1.12009        -1.47282       -0.697219    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09291211     iterations=    21 aa      2.24565        0.500987       -0.489566    
guidesymopt> BEST orientation guidesym value     -21.09291211     for aa      2.245650184        0.5009867838       -0.4895662841     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3999405     RMS=    0.7635210418E-02
guidesymcheck> mean and sd:         0.4214273343        0.3245997302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8171181254        1.8171181254       -2.6206973330
guidesymcheck> mean and sd:         0.3933020304        0.2516197173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.1919557750        2.2869037383       -3.3768922377
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50666 E=    -120.199261577035     steps=   79 RMS= 0.72104E-02 Markov E=    -120.399940484273     t=     3065.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50667 E=    -120.395254708611     steps=   97 RMS= 0.62447E-02 Markov E=    -120.399940484273     t=     3065.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50668 E=    -119.726404315502     steps=   79 RMS= 0.61406E-02 Markov E=    -120.399940484273     t=     3065.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50669 E=    -119.544525905747     steps=  109 RMS= 0.58411E-02 Markov E=    -120.399940484273     t=     3065.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50670 E=    -119.702190527192     steps=  111 RMS= 0.76916E-02 Markov E=    -120.399940484273     t=     3065.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50671 E=    -119.555878908099     steps=  119 RMS= 0.76920E-02 Markov E=    -120.399940484273     t=     3065.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50672 E=    -120.397335334613     steps=   65 RMS= 0.75560E-02 Markov E=    -120.399940484273     t=     3065.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50673 E=    -120.059464647996     steps=   86 RMS= 0.79046E-02 Markov E=    -120.397335334613     t=     3065.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50674 E=    -118.499528202745     steps=  104 RMS= 0.64682E-02 Markov E=    -120.397335334613     t=     3065.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50675 E=    -118.951890776510     steps=   90 RMS= 0.67035E-02 Markov E=    -120.397335334613     t=     3065.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50676 E=    -120.397233896467     steps=   75 RMS= 0.68367E-02 Markov E=    -120.397335334613     t=     3065.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50677 E=    -120.464797384910     steps=   93 RMS= 0.74162E-02 Markov E=    -120.397233896467     t=     3065.7
guidesymopt> initial guidesym value for identity orientation=    -20.30253431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05619387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05619387     iterations=    17 aa    -0.438849       -0.793682        0.654133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44172169     iterations=     8 aa    -0.425341        -2.21238        -1.61808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41944554     iterations=    19 aa      1.70888        0.410491        0.372880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64913248     iterations=    11 aa    -0.507893        0.755484        -2.88752    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05619387     iterations=     8 aa    -0.110383       -0.965105         1.37758    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05619387     iterations=    14 aa     0.566852        -1.06030         2.45994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43956011     iterations=    12 aa     0.352970        0.244004        -3.13820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00071745     iterations=     9 aa      1.52031         2.03867        -1.53042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84750131     iterations=    11 aa     0.324634E-01    0.954225         1.59460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00071745     iterations=    10 aa     0.172900        -1.14841        -1.09564    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05619387     iterations=     8 aa      1.70100         1.47607       -0.121053E-03
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45530866     iterations=    11 aa    -0.727058         1.59707        -1.62068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64913248     iterations=     8 aa    -0.282217       -0.580141         1.13356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00071745     iterations=    14 aa     -1.17068         1.68439       -0.193978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17687246     iterations=     8 aa     -1.06010        0.780745         1.36137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41889779     iterations=     6 aa      1.63614         1.93689         1.25981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45530866     iterations=     9 aa      1.54451        0.712371        0.807839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00071745     iterations=     6 aa      1.02343       -0.458211        0.693257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45758873     iterations=     9 aa      1.22388       -0.745102         1.22244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21459213     iterations=     8 aa    -0.616229        -1.79946       -0.229036    
guidesymopt> BEST orientation guidesym value     -21.05619387     for aa     0.5668516385        -1.060295747         2.459935307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4647974     RMS=    0.7416235940E-02
guidesymcheck> mean and sd:         0.4196428410        0.3302335011 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5103523735        1.5103523735       -3.6977491412
      45        1.7672993770        1.7672993770       -3.4226363454
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50678 E=     -119.9671691583 steps=   73 RMS= 0.79233E-02                               t=     3065.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50679 E=     -119.1058692122 steps=  122 RMS= 0.78517E-02                               t=     3065.8
guidesymcheck> mean and sd:         0.4083362068        0.2896671595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4295517807        1.6722681173       -3.2837588354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50680 E=    -118.913852740332     steps=   89 RMS= 0.73325E-02 Markov E=    -120.464797384910     t=     3065.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50681 E=    -118.782845499336     steps=  149 RMS= 0.64859E-02 Markov E=    -120.464797384910     t=     3065.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50682 E=    -120.481927622396     steps=   95 RMS= 0.69264E-02 Markov E=    -120.464797384910     t=     3066.0
guidesymopt> initial guidesym value for identity orientation=    -20.36053710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59311065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42592659     iterations=    11 aa      1.38513       -0.982716       -0.780979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24835914     iterations=    10 aa     -1.72705       -0.286625        -1.92271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64581066     iterations=    18 aa      1.37766       -0.163152        -1.76869    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04473035     iterations=     9 aa    -0.936229        0.894134        -2.70973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59290322     iterations=    16 aa      2.37132        0.439936         1.07926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49499836     iterations=    14 aa    -0.431803        0.733518       -0.116629E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64581066     iterations=    11 aa    -0.310446         1.29962         1.56166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46708345     iterations=    15 aa     -2.01175       -0.353237        -2.59038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42534264     iterations=     9 aa      1.68393        -1.39229       -0.347863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83327105     iterations=     9 aa     0.915336       -0.633404        -2.36642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42592659     iterations=    17 aa    -0.200159         2.48868         2.29315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59290322     iterations=     7 aa     -1.14014       -0.579979         2.33637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83327105     iterations=     9 aa     0.943932       -0.383688        -1.97402    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83327105     iterations=    11 aa     0.626547        0.570840        0.118139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31589503     iterations=     9 aa    -0.753364         1.13303         1.26047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39035236     iterations=     8 aa     0.720312       -0.347540       -0.107510    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04473035     iterations=     8 aa      1.40689         1.76693        0.178501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42592659     iterations=     7 aa    -0.901744         1.42498        -1.41918    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04473035     iterations=    23 aa    -0.155020         2.43250        0.911501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56137052     iterations=    12 aa     0.168619         1.29133         1.31730    
guidesymopt> BEST orientation guidesym value     -21.04473035     for aa      1.406890464         1.766928467        0.1785013684     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4819276     RMS=    0.6926362841E-02
guidesymcheck> mean and sd:         0.4139804748        0.2949156722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3103391057        1.3103391057       -2.3363154564
guidesymcheck> mean and sd:         0.4180907287        0.2994018273 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6178667407        1.9691048507       -3.4124532570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50683 E=    -119.776136013086     steps=   92 RMS= 0.71962E-02 Markov E=    -120.481927622396     t=     3066.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50684 E=    -120.417603157577     steps=   80 RMS= 0.59596E-02 Markov E=    -120.481927622396     t=     3066.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50685 E=    -119.783842393472     steps=  137 RMS= 0.67056E-02 Markov E=    -120.481927622396     t=     3066.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50686 E=    -119.444084299619     steps=  141 RMS= 0.73676E-02 Markov E=    -120.481927622396     t=     3066.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50687 E=    -119.627007192082     steps=  113 RMS= 0.78041E-02 Markov E=    -120.481927622396     t=     3066.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50688 E=    -119.533976607230     steps=  107 RMS= 0.63420E-02 Markov E=    -120.481927622396     t=     3066.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50689 E=    -119.506692785072     steps=   94 RMS= 0.68169E-02 Markov E=    -120.481927622396     t=     3066.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50690 E=    -119.434432699115     steps=  108 RMS= 0.64148E-02 Markov E=    -120.481927622396     t=     3066.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50691 E=    -119.389933661912     steps=   96 RMS= 0.73444E-02 Markov E=    -120.481927622396     t=     3066.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50692 E=    -120.319219991157     steps=  125 RMS= 0.77069E-02 Markov E=    -120.481927622396     t=     3066.7
guidesymopt> initial guidesym value for identity orientation=    -20.25139303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04917389    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04917389     iterations=    10 aa      1.07658       -0.515283        0.758703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85601948     iterations=     8 aa      2.35107        0.259604       -0.605540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70722786     iterations=    13 aa      2.49773        0.659745       -0.189694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48179337     iterations=    10 aa     -3.11180       -0.584840        0.198897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54067763     iterations=    19 aa      1.81934        -1.14369       -0.735878E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54067763     iterations=    20 aa    -0.205245         1.10751        -1.61397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63172146     iterations=    13 aa    -0.610427        0.690038       -0.183545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41812319     iterations=    11 aa    -0.163676       -0.254970        -1.81486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82136250     iterations=    10 aa     -1.16372         2.89046        -1.38750    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61701256     iterations=     9 aa    -0.875257       -0.670366         2.53678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64369132     iterations=    20 aa    -0.133645        -3.33251       -0.387289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63172146     iterations=    11 aa      2.09418       -0.829460        0.404083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38544746     iterations=    13 aa      1.51258       -0.408233       -0.664140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53517972     iterations=    12 aa     -1.31542        0.741651         2.84452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38189581     iterations=     7 aa     -1.42059         1.01907         2.31321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54067763     iterations=    13 aa     0.690807        -2.17725       -0.858070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64369132     iterations=    13 aa    -0.339794       -0.177129E-01    -1.31291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32298313     iterations=     7 aa    -0.225486       -0.532389       -0.672750    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04917389     iterations=     9 aa     0.950890         2.08503        -1.35383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38544746     iterations=    12 aa      1.34808        0.781929        0.588350    
guidesymopt> BEST orientation guidesym value     -21.04917389     for aa      1.350948082        0.9492289672         2.510056457     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3192200     RMS=    0.7706949182E-02
guidesymcheck> mean and sd:         0.4393284569        0.4202803305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.2723927231        2.2723927231       -3.4837464193
guidesymcheck> mean and sd:         0.4563717270        0.4321569796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.3154788048        4.5878715279       -3.4837464193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50693 E=    -119.243410546928     steps=  140 RMS= 0.75795E-02 Markov E=    -120.319219991157     t=     3066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50694 E=    -119.957643066164     steps=   74 RMS= 0.78003E-02 Markov E=    -120.319219991157     t=     3066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50695 E=    -120.062459673146     steps=   82 RMS= 0.75057E-02 Markov E=    -120.319219991157     t=     3066.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50696 E=    -119.577072431643     steps=   66 RMS= 0.69464E-02 Markov E=    -120.319219991157     t=     3066.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50697 E=    -120.421534352654     steps=   56 RMS= 0.52948E-02 Markov E=    -120.319219991157     t=     3066.9
guidesymopt> initial guidesym value for identity orientation=    -20.44989011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12105297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97569541     iterations=    16 aa    -0.160718        -2.39410        0.798899    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41632862     iterations=    15 aa    -0.164844        0.266440         1.06980    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12105297     iterations=    11 aa     -1.92584        0.730696        0.651218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92482325     iterations=    14 aa      2.09941        0.925659       -0.270106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62360801     iterations=    10 aa     -1.04985       -0.539534       -0.239258    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12105297     iterations=    26 aa      1.12489         2.06505        -1.40626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83854141     iterations=    16 aa    -0.374715       -0.462110        0.793141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84167355     iterations=     6 aa     0.116387       -0.340774         2.47057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97569541     iterations=    14 aa    -0.197244        -2.38585        0.784641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30841283     iterations=    15 aa    -0.951434        -1.07368       -0.162719    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72477627     iterations=    10 aa     -1.03124       -0.344981         1.92636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64846698     iterations=    14 aa      2.56259        0.143167         1.02775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84167355     iterations=    14 aa    -0.916843         2.88084        0.392666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76398489     iterations=     8 aa      2.24488        0.678621E-02    -1.14397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52229162     iterations=     8 aa      2.67495       -0.988545        0.975299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19347718     iterations=    11 aa      2.72210       -0.108497        -1.47841    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12105297     iterations=    19 aa    -0.405438         2.01516       -0.629201    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12105297     iterations=    10 aa     0.351223         2.14532        -1.05684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83854141     iterations=     7 aa    -0.431357        0.767170        -2.95374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48849166     iterations=    14 aa      1.94732       -0.773466         1.73885    
guidesymopt> BEST orientation guidesym value     -21.12105297     for aa     0.3512234015         2.145320338        -1.056844317     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4215344     RMS=    0.5294799916E-02
guidesymcheck> mean and sd:         0.4433318362        0.3804689307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8959250911        1.8959250911       -3.4224393083
guidesymcheck> mean and sd:         0.4353091267        0.3921031206 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9987835597        3.8947086508       -3.4224393083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50698 E=    -119.070936623360     steps=   87 RMS= 0.74914E-02 Markov E=    -120.421534352654     t=     3067.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50699 E=    -119.402266618926     steps=  157 RMS= 0.75079E-02 Markov E=    -120.421534352654     t=     3067.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50700 E=    -120.421163086582     steps=   57 RMS= 0.68349E-02 Markov E=    -120.421534352654     t=     3067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50701 E=    -120.420840390235     steps=   63 RMS= 0.79568E-02 Markov E=    -120.421163086582     t=     3067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50702 E=    -120.391034531934     steps=  102 RMS= 0.75936E-02 Markov E=    -120.420840390235     t=     3067.2
guidesymopt> initial guidesym value for identity orientation=    -20.30114368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01348814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43290200     iterations=     7 aa      1.80139       -0.529809       -0.664643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41836115     iterations=    11 aa      1.82300       -0.284799       -0.135707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86634796     iterations=     8 aa     0.911512        0.186204       -0.812441    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58690389     iterations=    12 aa      2.06549         1.17295        0.991486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90728283     iterations=    12 aa     -2.44132       -0.145416         1.14444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90333350     iterations=     7 aa    -0.510097       -0.286623        0.186397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90728283     iterations=    10 aa     -2.47650       -0.740731         1.32412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16292456     iterations=    10 aa     0.255839         1.95825        -1.85064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58690389     iterations=    10 aa    -0.960852        -2.57033        -1.43509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15956474     iterations=    10 aa     -1.13968        -1.67422       -0.965710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90728283     iterations=     9 aa     0.613893       -0.759522        0.245321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68008711     iterations=     8 aa      2.32057         1.05326         1.14509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37407508     iterations=    23 aa     -1.21070       -0.854336        -1.24155    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01348814     iterations=    11 aa      2.02491         1.05167       -0.264618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68008711     iterations=    17 aa     0.307841        -2.32243       -0.737056    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01743037     iterations=    13 aa     0.665244         2.20895        -1.20826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42557495     iterations=     8 aa      2.29758        0.375223        -2.02015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30862385     iterations=    12 aa     0.314304       -0.138077       -0.575137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68008711     iterations=    10 aa    -0.832571        0.396129        0.549731    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90333350     iterations=    13 aa      2.38051        -1.30137       -0.647246    
guidesymopt> BEST orientation guidesym value     -21.01743037     for aa     0.6652436377         2.208947046        -1.208261653     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3910345     RMS=    0.7593642924E-02
guidesymcheck> mean and sd:         0.4871410253        0.3536208881 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4399913704        0.3081580430 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4083048327        1.4686629520       -3.4118954613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50703 E=    -119.948980420656     steps=  117 RMS= 0.72444E-02 Markov E=    -120.391034531934     t=     3067.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50704 E=    -119.664411730869     steps=  118 RMS= 0.71996E-02 Markov E=    -120.391034531934     t=     3067.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50705 E=    -120.369029162654     steps=   90 RMS= 0.78657E-02 Markov E=    -120.391034531934     t=     3067.5
guidesymopt> initial guidesym value for identity orientation=    -20.23410278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69223036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64874625     iterations=    13 aa     -1.05021         2.39366         1.13957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29186039     iterations=    15 aa      1.45354        0.306349        0.457168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29186039     iterations=     7 aa    -0.700712         1.86050        -1.62877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52385334     iterations=    17 aa      1.00715        0.996691E-01   -0.632333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64874625     iterations=    10 aa      2.13608        0.863984       -0.396224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54594583     iterations=     9 aa     0.252602        -2.31609       -0.797192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39838072     iterations=    19 aa     -2.00546        0.943093        -1.39027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56218284     iterations=     9 aa      2.38127         1.70939        0.199445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12558653     iterations=    14 aa     0.615180        0.375012E-01     2.61905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00732430     iterations=     9 aa     -1.34697         1.29256        -1.63944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12650572     iterations=    10 aa    -0.526939E-01   -0.431246       -0.964373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18513468     iterations=    17 aa      2.42612        0.109298        0.335949E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39838072     iterations=    21 aa     0.876247        0.860286        0.197790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56218284     iterations=     7 aa      1.77229        -2.40638       -0.303380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64874625     iterations=    17 aa      1.92875         1.21825       -0.210902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54594583     iterations=    15 aa      2.07395         1.69229         1.33699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09130315     iterations=    11 aa      1.11045         2.30605         1.33295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43150925     iterations=     9 aa    -0.383087        0.164498        -1.72019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27145422     iterations=     9 aa      2.61338        -1.82132        0.118341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46343407     iterations=    23 aa     -1.65114        -2.12759       -0.978790    
guidesymopt> BEST orientation guidesym value     -20.69223036     for aa      1.171426314       -0.1772083058         1.161949838     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3690292     RMS=    0.7865666291E-02
guidesymcheck> mean and sd:         0.4929220990        0.3863917686 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.7554880213        1.7554880213       -3.5168543484
      14        1.8668455599        1.8668455599       -3.3801409726
guidesymcheck> suggest replacing atom       14 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50706 E=     -120.3692878204 steps=  106 RMS= 0.73040E-02                               t=     3067.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50707 E=     -119.2839972451 steps=   55 RMS= 0.57775E-02                               t=     3067.6
guidesymcheck> mean and sd:         0.4866373744        0.3569636440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8037654206        3.2008139350       -3.2170022018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50708 E=    -118.748674327235     steps=  105 RMS= 0.74538E-02 Markov E=    -120.369029162654     t=     3067.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50709 E=    -119.180096347974     steps=   76 RMS= 0.64465E-02 Markov E=    -120.369029162654     t=     3067.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50710 E=    -119.620207603902     steps=  159 RMS= 0.73131E-02 Markov E=    -120.369029162654     t=     3067.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50711 E=    -120.119734331201     steps=   75 RMS= 0.74867E-02 Markov E=    -120.369029162654     t=     3067.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50712 E=    -119.102377081826     steps=   73 RMS= 0.63120E-02 Markov E=    -120.369029162654     t=     3067.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50713 E=    -120.376886965075     steps=  117 RMS= 0.78849E-02 Markov E=    -120.369029162654     t=     3067.9
guidesymopt> initial guidesym value for identity orientation=    -20.24940568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64789414    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72824351     iterations=    22 aa     0.515110       -0.999279       -0.501051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50333625     iterations=    18 aa     0.393798         1.00936        -1.60993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53119088     iterations=    16 aa    -0.638112        -2.40589        -1.05230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53207364     iterations=    14 aa      2.24520       -0.990243        0.557433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60837161     iterations=    12 aa    -0.517774        -2.27511        0.661979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58459733     iterations=    30 aa    -0.453288         2.31030         1.10763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64789414     iterations=    21 aa    -0.686472       -0.493113       -0.280264    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60177995     iterations=    14 aa      1.11514       -0.440618         1.23128    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72824351     iterations=    12 aa      1.20612       -0.879335E-01     1.31659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20715972     iterations=    10 aa     -1.23026        0.852327       -0.684242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46368798     iterations=     8 aa    -0.786312        -2.10612        0.792633E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00118313     iterations=    14 aa     -1.66547        0.660455E-01   -0.499665    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72824351     iterations=    11 aa     -2.03161        0.541132        0.686739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12801964     iterations=     8 aa      1.14761         1.54369        -1.07264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33576133     iterations=    18 aa      1.45691         1.30578       -0.594953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20578023     iterations=     7 aa      1.03733         1.14234        -1.31641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18964809     iterations=    14 aa     0.667174        0.494609E-01     2.45497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64789414     iterations=    15 aa      2.33988        0.418813       -0.596694    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72824351     iterations=    20 aa      1.18904       -0.140168         1.23881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41843478     iterations=     9 aa    -0.378704        -2.02271        0.869181    
guidesymopt> BEST orientation guidesym value     -20.72824351     for aa     0.5151097775       -0.9992790948       -0.5010505023     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3768870     RMS=    0.7884918527E-02
guidesymcheck> mean and sd:         0.4793953834        0.3572683577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6275874914        1.6275874914       -3.6076377468
guidesymcheck> mean and sd:         0.4882002765        0.3731740319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1330713170        3.5781514262       -3.2398127657
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50714 E=    -120.015449812283     steps=  113 RMS= 0.51796E-02 Markov E=    -120.376886965075     t=     3068.0
guidesymopt> initial guidesym value for identity orientation=    -20.39482206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54465959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91013120     iterations=     8 aa     -1.40848       -0.554421       -0.967436    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74313758     iterations=     8 aa    -0.565982         2.06416       -0.689096    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79057878     iterations=    18 aa      1.85106        -1.28742        0.479243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44554932     iterations=    19 aa    -0.971363         1.08854         2.85198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46801028     iterations=    13 aa     -3.03055       -0.588794       -0.533223E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53797136     iterations=     9 aa     -2.11657        0.200771       -0.633320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54465959     iterations=     6 aa    -0.515572        0.812188       -0.600577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63898862     iterations=    14 aa      1.64058        -1.90549         1.78497    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85028539     iterations=     9 aa      1.07587         2.06290        0.357470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31798493     iterations=    10 aa      1.88654        0.170329        0.348073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53797136     iterations=     7 aa     0.879066        -1.13806        -2.33895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09865272     iterations=     8 aa     0.510247E-01    -1.42875         2.08875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57674317     iterations=    19 aa    -0.660675        0.144242E-01   -0.796374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08053312     iterations=     7 aa     -2.00339         1.01735         1.72644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46801028     iterations=    11 aa    -0.194498E-01    0.753788E-01     2.12269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74313758     iterations=    14 aa      1.14751         2.21531        -1.44143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74313758     iterations=    12 aa     0.203167        -1.13373        -1.18200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14029108     iterations=    10 aa     0.926820E-01   -0.565003        -1.62215    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07690116     iterations=    11 aa     0.508781       -0.204537         2.04432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16894099     iterations=     9 aa      1.46117        -1.58370         1.35751    
guidesymopt> BEST orientation guidesym value     -20.85028539     for aa      1.075874751         2.062904995        0.3574697846     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0154498     RMS=    0.5179565970E-02
guidesymcheck> mean and sd:         0.4664939633        0.3560678516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4413321794        0.3093117821 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50715 E=    -119.619047477172     steps=  112 RMS= 0.66502E-02 Markov E=    -120.015449812283     t=     3068.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50716 E=    -120.009331560929     steps=   75 RMS= 0.72622E-02 Markov E=    -120.015449812283     t=     3068.2
guidesymopt> initial guidesym value for identity orientation=    -20.40005887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48276808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57454522     iterations=     9 aa      1.13934       -0.238896        -1.11337    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81916748     iterations=     9 aa    -0.969502        0.636402        -2.45344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73170267     iterations=    12 aa     0.754128E-01    -1.17680        -1.35879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73170267     iterations=     9 aa     -2.11896        0.333129        0.714345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65845097     iterations=     8 aa      2.24729       -0.579013        0.849886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12122971     iterations=    11 aa     0.816070        -1.18853         1.63968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73170267     iterations=    17 aa      1.15777        0.967173         2.50193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06017845     iterations=    10 aa      1.44427       -0.183822       -0.407155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65845097     iterations=    17 aa     -1.04989        0.215531         1.51586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26787462     iterations=    11 aa      1.23215        -2.39461        0.639144E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26787462     iterations=     9 aa     -3.17513       -0.292294       -0.701897    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81916748     iterations=    13 aa    -0.494231       -0.713198        0.394876    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81916748     iterations=    10 aa      2.38995       -0.947631        -1.06947    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81916748     iterations=     9 aa    -0.951717        0.324978E-01    -1.46920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10961139     iterations=     9 aa      2.09634        0.613622         2.53153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65845097     iterations=    12 aa      1.46765        -1.62447        0.221350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10246238     iterations=     9 aa    -0.387460         2.40988         1.94793    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17906699     iterations=    11 aa     -1.15993       -0.719045         1.21829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53269570     iterations=    10 aa    -0.640408        0.700446       -0.287031    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81916748     iterations=    11 aa    -0.889127       -0.173970        -1.04853    
guidesymopt> BEST orientation guidesym value     -20.81916748     for aa    -0.4942310751       -0.7131980918        0.3948763237     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0093316     RMS=    0.7262156623E-02
guidesymcheck> mean and sd:         0.4564319567        0.3605792397 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9097736658        1.9097736658       -3.1618565732
guidesymcheck> mean and sd:         0.4771601554        0.4246069133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3612006825        4.2709743482       -3.1618565732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50717 E=    -119.858473533864     steps=   94 RMS= 0.67596E-02 Markov E=    -120.009331560929     t=     3068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50718 E=    -119.299274116428     steps=  120 RMS= 0.60331E-02 Markov E=    -120.009331560929     t=     3068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50719 E=    -119.938880897198     steps=  135 RMS= 0.74694E-02 Markov E=    -120.009331560929     t=     3068.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50720 E=    -120.014522919763     steps=   80 RMS= 0.71088E-02 Markov E=    -120.009331560929     t=     3068.5
guidesymopt> initial guidesym value for identity orientation=    -20.32329031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33352701    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76953339     iterations=     9 aa     0.337643        -1.09942        -1.02431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23218827     iterations=     8 aa     0.221181        0.432580        -1.56702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34825934     iterations=    10 aa      1.11042        0.229477       -0.373424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28414629     iterations=    13 aa     0.377739        0.817453        0.645517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00350752     iterations=    10 aa     -1.80120       -0.742954        0.898008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50010326     iterations=    12 aa    -0.228346         1.00809       -0.893546    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68058442     iterations=    20 aa     -1.03821        0.379074        -2.09161    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76953339     iterations=    15 aa     0.565122E-01    -1.21383        -1.46569    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76953339     iterations=    23 aa     0.844315         2.26825        -1.38683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28414629     iterations=    13 aa     0.924753        0.162991        -1.14955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68058442     iterations=    14 aa     0.527295        -1.03281         2.29813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27026183     iterations=     9 aa      1.09751        0.932245E-01    -1.71486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39885076     iterations=     7 aa     0.539439        -1.03726        0.510672E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76953339     iterations=    14 aa     0.310970        -1.11280        -1.06937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33352701     iterations=     8 aa    -0.427222         3.10673       -0.423434E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76953339     iterations=    11 aa     0.105701         2.24733        -1.08752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50010326     iterations=    13 aa      2.34548        0.863304         1.27173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28414629     iterations=    14 aa     0.973996        0.122967E-01    -1.44744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18395480     iterations=     9 aa     -1.71905       -0.417825       -0.253497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33352701     iterations=     8 aa     0.231832E-01    0.196271E-01     1.52220    
guidesymopt> BEST orientation guidesym value     -20.76953339     for aa     0.5651224349E-01    -1.213827630        -1.465686521     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0145229     RMS=    0.7108755161E-02
guidesymcheck> mean and sd:         0.4145375930        0.3033764683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6023302272        1.6023302272       -3.3268283224
guidesymcheck> mean and sd:         0.4430068841        0.3386177911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7092015043        1.7475502025       -3.3804395382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50721 E=    -120.125619788183     steps=   99 RMS= 0.55053E-02 Markov E=    -120.014522919763     t=     3068.6
guidesymopt> initial guidesym value for identity orientation=    -20.38497225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88230539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28885261     iterations=    10 aa    -0.693225        0.402352E-01   -0.936196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16161340     iterations=     8 aa     -1.45915       -0.165283        0.769563E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40477673     iterations=     8 aa     0.186771E-01   -0.453944E-01     3.10827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33058947     iterations=    11 aa    -0.320263        0.371179        0.988944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34428556     iterations=    13 aa      1.38431       -0.586624        -1.76314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10804842     iterations=    11 aa     0.590808        0.166321        -1.60869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20148835     iterations=     8 aa    -0.691252       -0.591442         1.12883    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88230539     iterations=    11 aa      1.08549       -0.272293        0.861800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52075723     iterations=     9 aa     0.327814E-02    0.991510       -0.972518    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14896878     iterations=     8 aa    -0.160281        -1.44035       -0.329043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37888088     iterations=     6 aa     0.103112        -1.22881         1.76470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38846738     iterations=    16 aa     0.828362        0.594198       -0.768666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33058947     iterations=     9 aa     0.163723        0.465909        -1.07042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04299194     iterations=     8 aa     -1.72643       -0.560402         1.31167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49377338     iterations=    14 aa      1.09306        0.177154       -0.496718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97822031     iterations=    10 aa    -0.644481         2.26796         1.83760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22535968     iterations=     9 aa      2.30603       -0.281502E-01    -1.36675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58455743     iterations=    14 aa     -1.82813         2.11881         1.27138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16161340     iterations=     7 aa    -0.105051         2.31049         2.08616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28885261     iterations=    19 aa      2.51350       -0.345099       -0.471733    
guidesymopt> BEST orientation guidesym value     -20.88230539     for aa      1.085488736       -0.2722928457        0.8617999436     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1256198     RMS=    0.5505297777E-02
guidesymcheck> mean and sd:         0.4379156386        0.3534476314 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5838763365        1.5838763365       -2.9536868793
      58        1.7277389214        1.7277389214       -3.3049609634
guidesymcheck> suggest replacing atom       58 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50722 E=     -119.2168695310 steps=   74 RMS= 0.67621E-02                               t=     3068.7
guidesymcheck> suggest replacing atom       42 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50723 E=     -119.8545464742 steps=   59 RMS= 0.74739E-02                               t=     3068.7
guidesymcheck> mean and sd:         0.4469394904        0.3570508071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0707112802        3.3276305401       -3.8470948280
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50724 E=    -119.855803049296     steps=   61 RMS= 0.41046E-02 Markov E=    -120.125619788183     t=     3068.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50725 E=    -117.718338986902     steps=   85 RMS= 0.61742E-02 Markov E=    -120.125619788183     t=     3068.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50726 E=    -119.862365019357     steps=  167 RMS= 0.49031E-02 Markov E=    -120.125619788183     t=     3068.9
guidesymopt> initial guidesym value for identity orientation=    -19.78210564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35043227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06736987     iterations=    12 aa     0.124431         1.17659       -0.532271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03812271     iterations=    18 aa     -2.04154         1.86363       -0.250724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80716942     iterations=     7 aa     -1.41732         1.44832       -0.741519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03967494     iterations=    12 aa     0.889117       -0.668556        0.848851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17149898     iterations=    10 aa    -0.736920E-01    0.706061         1.78837    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03633024     iterations=    11 aa      1.58743        -1.04406       -0.412711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82571591     iterations=     8 aa      1.40822         2.68937       -0.933779E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88055857     iterations=    11 aa      1.94345         1.14397        0.211415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11676019     iterations=    15 aa      1.27709        -1.16519         1.19066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07785323     iterations=    12 aa    -0.358177E-01     1.71768         2.13466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83967445     iterations=    18 aa     -2.77946       -0.817220       -0.807513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02902309     iterations=    10 aa     0.801445        0.309310         1.47798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17149898     iterations=     9 aa    -0.611849        0.704114         2.93584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17149898     iterations=     6 aa     -2.64817        0.466481       -0.680327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10543675     iterations=    18 aa     -1.72215       -0.708452        -1.91494    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.35043227     iterations=    12 aa     0.721565        0.832018        0.573813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01222023     iterations=    13 aa    -0.535612         2.26928       -0.428011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18027834     iterations=    11 aa      1.15030        0.762562         1.95993    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.35043227     iterations=     9 aa    -0.431361         1.37757         2.33149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17431126     iterations=     7 aa      1.67283         1.14106       -0.993465E-01
guidesymopt> BEST orientation guidesym value     -20.35043227     for aa    -0.4313607249         1.377573236         2.331487966     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8623650     RMS=    0.4903077873E-02
guidesymcheck> mean and sd:         0.4743795907        0.3574918754 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7059091055        1.7059091055       -3.1636947686
       4        1.7412433279        1.7412433279       -3.0409240025
guidesymcheck> suggest replacing atom        4 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50727 E=     -119.7919039490 steps=   70 RMS= 0.75186E-02                               t=     3068.9
guidesymcheck> suggest replacing atom       57 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50728 E=     -120.3055834530 steps=   98 RMS= 0.48327E-02                               t=     3069.0
guidesymcheck> mean and sd:         0.4955591257        0.4124797706 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.8900038616        2.4396212382       -3.5214620277
      21        2.1193111774        2.4637703112       -3.5756464176
guidesymcheck> suggest replacing atom       21 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50729 E=     -118.9327811555 steps=  108 RMS= 0.72713E-02                               t=     3069.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50730 E=     -119.6747829485 steps=   86 RMS= 0.72181E-02                               t=     3069.1
guidesymcheck> new minimum improves the energy from     -119.8623650     to     -120.3055835    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50731 E=    -120.406116359878     steps=  150 RMS= 0.77378E-02 Markov E=    -120.305583453044     t=     3069.2
guidesymopt> initial guidesym value for identity orientation=    -20.06304924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08659856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98150486     iterations=    15 aa    -0.510684        -1.53955         2.33065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94351513     iterations=    13 aa     -1.31129        -1.93474        -1.02952    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57307630     iterations=     9 aa    -0.827336       -0.732917        0.375460E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00657885     iterations=     7 aa    -0.652991        -2.05420        0.807789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92206636     iterations=    12 aa     0.743861E-01    0.209598        0.636094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92206636     iterations=     7 aa     0.518967        -2.93969        0.242924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94640352     iterations=    10 aa     0.688921        0.653828         2.29460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98150486     iterations=     6 aa      1.83610        0.830717        0.734671    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57307630     iterations=    14 aa      1.65801         1.18506       -0.104761    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57307630     iterations=    10 aa     0.889808         1.87795        0.527599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94024981     iterations=    15 aa     0.572248        0.171244         2.18082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08775863     iterations=     6 aa     0.328426         2.41260        -1.47314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91246943     iterations=     9 aa      2.13145        0.276018       -0.235898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21007696     iterations=    11 aa    -0.582967       -0.834556        -2.37786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91246943     iterations=    10 aa    -0.454995         2.59183         1.42263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94640352     iterations=     8 aa     0.129737       -0.853181        -1.82391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21007696     iterations=    15 aa    -0.171579         2.43336       -0.555167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16761032     iterations=     7 aa    -0.138913        0.720087        -1.33375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04555195     iterations=     9 aa     -2.14124        0.285974         1.76898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94024981     iterations=     9 aa     0.549045E-01   -0.513556        -1.25088    
guidesymopt> BEST orientation guidesym value     -20.57307630     for aa     0.8898084222         1.877952379        0.5275992176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4061164     RMS=    0.7737804468E-02
guidesymcheck> mean and sd:         0.4258157677        0.3117195419 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4543780651        0.3496506293 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5206346839        2.0970770766       -2.9755012824
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50732 E=    -119.976017726613     steps=  118 RMS= 0.68961E-02 Markov E=    -120.406116359878     t=     3069.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50733 E=    -119.336130360523     steps=  140 RMS= 0.70596E-02 Markov E=    -120.406116359878     t=     3069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50734 E=    -119.419668890464     steps=   98 RMS= 0.48879E-02 Markov E=    -120.406116359878     t=     3069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50735 E=    -119.228512145609     steps=   96 RMS= 0.76319E-02 Markov E=    -120.406116359878     t=     3069.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50736 E=    -120.851432372014     steps=  137 RMS= 0.75940E-02 Markov E=    -120.406116359878     t=     3069.6
guidesymopt> initial guidesym value for identity orientation=    -20.03431627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14692852    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25062237     iterations=    11 aa     0.657478E-01     1.00189        0.585885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19509165     iterations=     9 aa     -2.03942       -0.481650       -0.493936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93982662     iterations=    17 aa      1.02586        -1.55406        0.191907    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32927124     iterations=    12 aa      1.71395         1.46689       -0.872768E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39983043     iterations=     9 aa     0.106229         1.07399        -1.73027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06625877     iterations=    11 aa     0.262183       -0.118112        -2.93108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90363992     iterations=    14 aa      1.68687        -1.01425       -0.582654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05517776     iterations=     8 aa     -2.30513       -0.134667         1.96810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07672450     iterations=     9 aa      1.58588       -0.959549        -1.03589    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.39983043     iterations=    17 aa     0.771204        -2.12648       -0.545081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32927124     iterations=    17 aa     -1.02888        0.497020        -2.27412    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79839325     iterations=    13 aa      1.74768         1.30610         1.94751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83282804     iterations=    15 aa     -1.11016        0.192084       -0.800685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17823968     iterations=    14 aa     0.591881       -0.517395        -2.71229    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.49619203     iterations=    10 aa      1.57037        -2.24149        -1.72184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05517776     iterations=     5 aa    -0.920782        -1.24037        -1.26994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06625877     iterations=    13 aa     0.194815        0.780289E-01    -1.33128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98406870     iterations=     6 aa      1.08631        0.742900        -2.37490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05143034     iterations=    11 aa     0.366083E-01     2.34223        -1.42866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17823968     iterations=     9 aa    -0.500747E-01    0.648479         1.86453    
guidesymopt> BEST orientation guidesym value     -20.49619203     for aa      1.570371598        -2.241493491        -1.721844449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8514324     RMS=    0.7593953127E-02
guidesymcheck> mean and sd:         0.4489231270        0.3594557021 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5588384789        1.5588384789       -3.5814248427
guidesymcheck> mean and sd:         0.4633575911        0.3852122492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6536680380        2.2826157981       -2.7718639562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50737 E=    -120.216356605905     steps=  124 RMS= 0.58239E-02 Markov E=    -120.851432372014     t=     3069.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50738 E=    -119.621324138064     steps=  111 RMS= 0.69064E-02 Markov E=    -120.851432372014     t=     3069.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50739 E=    -119.681844397297     steps=   99 RMS= 0.66286E-02 Markov E=    -120.851432372014     t=     3069.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50740 E=    -120.297138922757     steps=  121 RMS= 0.59736E-02 Markov E=    -120.851432372014     t=     3069.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50741 E=    -119.247758335529     steps=   91 RMS= 0.66241E-02 Markov E=    -120.851432372014     t=     3069.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50742 E=    -120.038907686696     steps=   98 RMS= 0.71514E-02 Markov E=    -120.851432372014     t=     3070.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50743 E=    -120.282520436646     steps=   59 RMS= 0.66743E-02 Markov E=    -120.851432372014     t=     3070.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50744 E=    -119.024410614552     steps=  100 RMS= 0.70524E-02 Markov E=    -120.851432372014     t=     3070.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50745 E=    -120.077974742429     steps=  172 RMS= 0.77121E-02 Markov E=    -120.851432372014     t=     3070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50746 E=    -119.587234875059     steps=  148 RMS= 0.74537E-02 Markov E=    -120.851432372014     t=     3070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50747 E=    -120.424426565236     steps=   76 RMS= 0.78939E-02 Markov E=    -120.851432372014     t=     3070.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50748 E=    -120.275707189324     steps=   71 RMS= 0.53605E-02 Markov E=    -120.851432372014     t=     3070.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50749 E=    -120.851286902666     steps=   48 RMS= 0.76038E-02 Markov E=    -120.851432372014     t=     3070.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50750 E=    -120.144638476654     steps=  125 RMS= 0.76844E-02 Markov E=    -120.851286902666     t=     3070.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50751 E=    -120.773543002039     steps=   86 RMS= 0.56679E-02 Markov E=    -120.851286902666     t=     3070.5
guidesymopt> initial guidesym value for identity orientation=    -20.03838021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15448289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31039804     iterations=     8 aa      1.19326       -0.489118        -1.85906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90338127     iterations=    11 aa     -1.74402        -1.76037         1.98196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04869755     iterations=     8 aa      1.29889         1.43969       -0.728231    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36494822     iterations=    12 aa      1.15413        0.725154         2.58355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95807811     iterations=    11 aa     0.437839       -0.753232        -1.78225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17370615     iterations=     7 aa     0.399859       -0.769184        0.464388    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.37294416     iterations=     7 aa    -0.137870        0.749459        -1.29196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01164275     iterations=     8 aa    -0.700257E-01   -0.544950        -2.13375    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51727539     iterations=     8 aa     0.482372         1.11525        -2.26165    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15448289     iterations=    10 aa     0.281188E-01     3.11852        0.217821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07180639     iterations=     7 aa     0.612413         2.80128        0.645029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36494822     iterations=    14 aa    -0.931138       -0.989833        -2.57389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97314814     iterations=    12 aa      1.21748        0.498759        0.110396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33789406     iterations=     8 aa    -0.811162        0.911805         1.96991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13591803     iterations=    16 aa     0.645849       -0.233626        0.852102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04760812     iterations=     8 aa      1.77939       -0.733926E-01    0.943114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19420765     iterations=    13 aa      1.43525         1.01545        0.591751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17202317     iterations=    25 aa      1.89928        0.475677        -2.53436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36494822     iterations=    19 aa    -0.584264         2.13847       -0.471942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24868815     iterations=     8 aa      2.06927        0.734870        -1.81883    
guidesymopt> BEST orientation guidesym value     -20.51727539     for aa     0.4823721033         1.115250581        -2.261648080     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7735430     RMS=    0.5667937072E-02
guidesymcheck> mean and sd:         0.4951236681        0.4215605226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.7744368024        2.7744368024       -3.6945641837
guidesymcheck> mean and sd:         0.4745741159        0.3258493117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50752 E=    -120.123975125337     steps=  100 RMS= 0.78236E-02 Markov E=    -120.773543002039     t=     3070.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50753 E=    -120.307928378469     steps=   95 RMS= 0.64373E-02 Markov E=    -120.773543002039     t=     3070.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50754 E=    -119.819891995137     steps=   94 RMS= 0.71228E-02 Markov E=    -120.773543002039     t=     3070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50755 E=    -118.813058369471     steps=   94 RMS= 0.79338E-02 Markov E=    -120.773543002039     t=     3070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50756 E=    -120.773805031406     steps=   62 RMS= 0.62814E-02 Markov E=    -120.773543002039     t=     3070.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50757 E=    -120.318162249890     steps=  197 RMS= 0.70178E-02 Markov E=    -120.773805031406     t=     3070.9
guidesymopt> initial guidesym value for identity orientation=    -19.89705278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52055625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40576293     iterations=    16 aa     0.271358        0.992017        0.734224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11494154     iterations=     6 aa      1.44846       -0.340094        -2.70597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38987962     iterations=    15 aa    -0.709394       -0.294834       -0.907254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11876606     iterations=    10 aa     -1.70122        0.113677         2.30165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10310450     iterations=    13 aa    -0.874417        0.473241         1.55604    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72939766     iterations=    11 aa     0.575917        -2.21355       -0.625143    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72939766     iterations=    21 aa    -0.541546        0.763753       -0.397043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34571021     iterations=    14 aa     -1.09127        0.608124       -0.580574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10865309     iterations=    16 aa     -1.30356        -1.78717       -0.310645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07646206     iterations=    11 aa    -0.204918        0.953940E-01     1.68932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15072949     iterations=     7 aa      1.68906       -0.737011        -1.04013    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72939766     iterations=    12 aa      1.89716         2.06778         1.40705    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72939766     iterations=    11 aa    -0.208998        0.965097        -1.14074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06166929     iterations=    12 aa     -1.51738       -0.992373        0.649104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52055625     iterations=    22 aa     -1.75082         1.92582        -1.71231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11876606     iterations=    21 aa     -1.69800        0.119700         2.29641    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72939766     iterations=    10 aa    -0.680147        0.633623       -0.190050E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11876606     iterations=    14 aa    -0.312028         1.22576        0.248845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40576293     iterations=    11 aa    -0.469541         1.10883         1.92654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33253367     iterations=     8 aa     -1.51123         1.42434       -0.293806    
guidesymopt> BEST orientation guidesym value     -20.72939766     for aa      1.897160684         2.067776557         1.407052818     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3181622     RMS=    0.7017791731E-02
guidesymcheck> mean and sd:         0.4295499794        0.2928572637 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4825679616        0.4416065090 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        2.2749476596        2.8616778040       -3.5531339234
      58        2.5490401209        3.3706025016       -3.6651734799
guidesymcheck> suggest replacing atom       58 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50758 E=     -120.6094580995 steps=   90 RMS= 0.58749E-02                               t=     3071.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50759 E=     -120.0412828170 steps=   75 RMS= 0.77806E-02                               t=     3071.0
guidesymcheck> new minimum improves the energy from     -120.3181622     to     -120.6094581    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50760 E=    -120.711337740296     steps=   58 RMS= 0.58806E-02 Markov E=    -120.609458099477     t=     3071.1
guidesymopt> initial guidesym value for identity orientation=    -20.18490713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81958482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60398555     iterations=    11 aa      2.47212       -0.261080        0.509236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53475211     iterations=     8 aa     -1.59995         2.10321         1.35927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53475211     iterations=    18 aa    -0.766308       -0.592674       -0.324328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60074114     iterations=    12 aa     -2.32917        -1.18035         1.37851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36838576     iterations=     9 aa     -1.84944         1.72529        0.483736E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60074114     iterations=    21 aa    -0.712628        -1.06175        -2.26033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30930893     iterations=    11 aa     -1.42563        0.298625       -0.785277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22553235     iterations=    17 aa    -0.868524        -1.31920         1.94080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39132995     iterations=    12 aa      2.08384        0.668246        -1.89485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23761403     iterations=     9 aa     -1.45710         1.74055        -1.76250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60074114     iterations=     9 aa     0.869879       -0.512221        0.676638    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99097219     iterations=     9 aa    -0.349407        -1.87374        -2.19656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36739052     iterations=    11 aa     0.507616        -1.07858       -0.499097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17983359     iterations=     9 aa     -1.67327        0.896877         2.15763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53586400     iterations=    17 aa    -0.262147        -1.14931         1.06125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01593616     iterations=     7 aa     0.639303       -0.342030       -0.642621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60074114     iterations=    11 aa      1.18805        0.773693         2.62080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60074114     iterations=    13 aa     -2.26813        -1.42655         1.43500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15792060     iterations=     7 aa     -1.74158        -1.07700       -0.654876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14228899     iterations=    12 aa     0.456558         2.62940         1.44115    
guidesymopt> BEST orientation guidesym value     -20.81958482     for aa    -0.8092387571        -2.379006571        -1.197090301     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7113377     RMS=    0.5880553338E-02
guidesymcheck> mean and sd:         0.4664868612        0.3359844828 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5866450338        1.5866450338       -3.3865605601
guidesymcheck> mean and sd:         0.4699854557        0.3835485106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.5427026981        3.0390708221       -3.5306204422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50761 E=    -119.256212647680     steps=   70 RMS= 0.44308E-02 Markov E=    -120.711337740296     t=     3071.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50762 E=    -120.017681416978     steps=   80 RMS= 0.74448E-02 Markov E=    -120.711337740296     t=     3071.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50763 E=    -119.249609027241     steps=   89 RMS= 0.65410E-02 Markov E=    -120.711337740296     t=     3071.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50764 E=    -119.465979874568     steps=   67 RMS= 0.61011E-02 Markov E=    -120.711337740296     t=     3071.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50765 E=    -120.711274252588     steps=   69 RMS= 0.65962E-02 Markov E=    -120.711337740296     t=     3071.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50766 E=    -120.516539433755     steps=   80 RMS= 0.61787E-02 Markov E=    -120.711274252588     t=     3071.4
guidesymopt> initial guidesym value for identity orientation=    -19.97229655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59000892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84318517     iterations=     7 aa    -0.959134         1.01550        0.870171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54085033     iterations=    10 aa     0.509155E-01    -1.04517        -1.18916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97443956     iterations=     8 aa      1.23985         1.19723         1.09957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31077120     iterations=    17 aa     0.587086        -1.12319         2.27558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50162275     iterations=    21 aa     0.108595         1.20194         1.41746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93950922     iterations=    10 aa    -0.492955        -1.15582         2.13842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05466560     iterations=     8 aa    -0.102428       -0.734246E-01    0.916327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20532684     iterations=    10 aa      1.68975        0.375193       -0.107322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97524907     iterations=     5 aa      2.40065        0.857473       -0.633575E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54085033     iterations=    17 aa    -0.391443         2.19016       -0.591165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99104294     iterations=     9 aa    -0.240630        0.557183        0.758285    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59000892     iterations=    12 aa    -0.998625        -1.15885         2.80348    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50162275     iterations=    14 aa     0.395190         1.07210        0.954642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31077120     iterations=    17 aa    -0.714916       -0.665677       -0.678906E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31077120     iterations=    12 aa     0.854691        -1.08627         2.58316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50162275     iterations=    19 aa     -2.00366       -0.578485       -0.497898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03398008     iterations=    13 aa     -1.59486         1.36386         1.41096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85818002     iterations=    13 aa     -1.05359        0.966257         1.50475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81285066     iterations=     8 aa      1.59140        -1.20344         1.93992    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31173482     iterations=    14 aa     0.198285         2.33284        0.750985    
guidesymopt> BEST orientation guidesym value     -20.59000892     for aa      1.844401238        -1.108727479        0.2328359097     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5165394     RMS=    0.6178699041E-02
guidesymcheck> mean and sd:         0.5052882536        0.4010642140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.3814059056        2.3814059056       -3.5405528852
guidesymcheck> mean and sd:         0.4857500694        0.3750010207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.3092195987        2.6382581751       -3.2745327529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50767 E=    -119.340347695994     steps=  110 RMS= 0.53173E-02 Markov E=    -120.516539433755     t=     3071.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50768 E=    -119.182567770671     steps=   70 RMS= 0.76131E-02 Markov E=    -120.516539433755     t=     3071.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50769 E=    -119.969580716298     steps=   95 RMS= 0.68044E-02 Markov E=    -120.516539433755     t=     3071.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50770 E=    -118.502513961842     steps=   87 RMS= 0.78184E-02 Markov E=    -120.516539433755     t=     3071.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50771 E=    -118.634784861396     steps=   67 RMS= 0.78350E-02 Markov E=    -120.516539433755     t=     3071.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50772 E=    -120.200441874645     steps=   68 RMS= 0.67106E-02 Markov E=    -120.516539433755     t=     3071.7
guidesymopt> initial guidesym value for identity orientation=    -20.14650823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85159266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85159266     iterations=    13 aa     -1.03490        0.198760         1.06481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02281710     iterations=     9 aa     -1.01708        0.963239        0.317182    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18874369     iterations=    12 aa     -1.40321       -0.968738        -1.65093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67370553     iterations=     8 aa    -0.202289        -1.06788        -1.70029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15902374     iterations=    13 aa      1.21681        0.140185        -2.27910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15378990     iterations=     9 aa     0.717529E-01    -2.53130        -1.80479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03904226     iterations=    10 aa    -0.218586       -0.829994        0.285796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69075266     iterations=     9 aa      2.25678        -1.87689         1.73411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69075266     iterations=     7 aa     0.393242         1.09260         1.08386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26996652     iterations=    16 aa     0.773543        -1.04617       -0.260661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17158740     iterations=     8 aa    -0.154224        -2.87961        0.145242E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79956478     iterations=    12 aa     0.351568        -1.56155        -1.74425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69075266     iterations=    13 aa      2.50640        -1.71746         1.74314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15378990     iterations=     6 aa     -1.21966       -0.258547        0.361226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05110703     iterations=    14 aa     -1.19363        0.954386         1.55691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67370553     iterations=    11 aa     0.295505       -0.929143       -0.800666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92567717     iterations=    15 aa     -2.43567       -0.733737E-01    0.280690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32888529     iterations=    12 aa    -0.316113         2.62110       -0.513100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67370553     iterations=    12 aa    -0.811703        -1.03295        -2.53144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67370553     iterations=    11 aa     -2.13184        0.725381        0.553743    
guidesymopt> BEST orientation guidesym value     -20.85159266     for aa     -1.034897006        0.1987601856         1.064808503     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2004419     RMS=    0.6710581204E-02
guidesymcheck> mean and sd:         0.4821984741        0.4137275499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.5923029340        2.5923029340       -3.2177681536
guidesymcheck> mean and sd:         0.4849264883        0.3741686916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8126386215        2.3869178764       -3.6171852626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50773 E=    -119.765837155369     steps=   76 RMS= 0.73488E-02 Markov E=    -120.200441874645     t=     3071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50774 E=    -119.236528517255     steps=   86 RMS= 0.67390E-02 Markov E=    -120.200441874645     t=     3071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50775 E=    -120.395574004200     steps=  104 RMS= 0.63822E-02 Markov E=    -120.200441874645     t=     3071.9
guidesymopt> initial guidesym value for identity orientation=    -20.02354123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73315179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23365138     iterations=    11 aa     0.331986        0.295805E-01    -2.97515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15700480     iterations=    14 aa     -1.28967        -1.16973       -0.733464    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73315179     iterations=     6 aa    -0.932701        0.345131        0.673684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36268280     iterations=    11 aa     -1.12538       -0.423754       -0.943741    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73315179     iterations=    22 aa      1.58350        -1.48078       -0.352068E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45942078     iterations=    13 aa      1.03795        -1.04739         2.89581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15581596     iterations=     9 aa    -0.625260        -2.02665         1.61008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31159226     iterations=    12 aa      1.45278        0.921028        0.388210    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73315179     iterations=     8 aa      2.31130        0.212766        0.892563    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73315179     iterations=     8 aa     0.238565E-01    -2.33133       -0.918593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07644076     iterations=     8 aa     0.668873        0.696596        -1.07568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69793704     iterations=    18 aa      1.18453       -0.823914E-01    -1.29684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39928704     iterations=     8 aa     0.707268        0.451318         2.47870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24162191     iterations=    12 aa     -1.50301       -0.892070        -1.70515    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73315179     iterations=    18 aa     0.894722E-02    -2.33401       -0.924871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28718677     iterations=    14 aa     0.226079        -1.55317        0.439099    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69793704     iterations=    20 aa     -2.11387       -0.192747       -0.694554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23365138     iterations=     8 aa    -0.106721        0.204598        0.928624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69793704     iterations=    18 aa      1.96390        -1.98976         1.69013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16113443     iterations=    11 aa     -1.42170        0.222284         1.34805    
guidesymopt> BEST orientation guidesym value     -20.73315179     for aa     0.2385646610E-01    -2.331329714       -0.9185928710     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3955740     RMS=    0.6382173043E-02
guidesymcheck> mean and sd:         0.4810197907        0.3691536726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0698682278        2.0698682278       -3.6368825958
guidesymcheck> mean and sd:         0.4868975283        0.3918301086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.2938887789        3.3983542823       -3.2071916219
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50776 E=    -120.396237342355     steps=   75 RMS= 0.49814E-02 Markov E=    -120.395574004200     t=     3071.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50777 E=    -120.259173298248     steps=  116 RMS= 0.66036E-02 Markov E=    -120.396237342355     t=     3072.0
guidesymopt> initial guidesym value for identity orientation=    -19.77841465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46480945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35925383     iterations=    13 aa     -1.12850       -0.580501E-01     1.33676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04867319     iterations=     8 aa    -0.192483        0.107706         1.25050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40851940     iterations=    22 aa    -0.852171         2.18357         1.30463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89607605     iterations=    19 aa     -1.46080         1.40257        -1.38398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90322929     iterations=    12 aa     -2.53036         1.14674         1.09813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27694530     iterations=     9 aa     0.565805E-01    0.814882        -1.86070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30790421     iterations=    14 aa     0.649996       -0.821669E-01     1.43455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06071302     iterations=     9 aa     0.693458        -2.36084        -2.03448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30790421     iterations=    11 aa     0.407310       -0.438423        0.869256E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35925383     iterations=     8 aa      1.39624        -1.58236       -0.189757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30790421     iterations=     8 aa     -2.70185       -0.556749        0.746288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45195578     iterations=    14 aa     -1.76035        -1.14192       -0.247361E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89607605     iterations=    12 aa     -1.29592         1.66116        -1.55573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35925383     iterations=    13 aa     -1.14733       -0.569360         2.04915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21410084     iterations=    13 aa     -1.67525       -0.682348        -1.94188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40851940     iterations=     9 aa    -0.144098        -1.16672         1.11855    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.46480945     iterations=    16 aa     -2.39952       -0.360830         1.19262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06071302     iterations=    10 aa    -0.200333        -1.65324         1.81529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21272015     iterations=    13 aa    -0.340072         2.11990       -0.968981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40851940     iterations=    20 aa     -1.26742        0.195444        -1.71656    
guidesymopt> BEST orientation guidesym value     -20.46480945     for aa      1.240492994        0.8326826806         2.713207480     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2591733     RMS=    0.6603628207E-02
guidesymcheck> mean and sd:         0.5041540477        0.3420461295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8057182228        1.8057182228       -3.0767614738
guidesymcheck> mean and sd:         0.5111027669        0.3344787961 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50778 E=    -119.475790984329     steps=  111 RMS= 0.69640E-02 Markov E=    -120.259173298248     t=     3072.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50779 E=    -119.694480294710     steps=   70 RMS= 0.74698E-02 Markov E=    -120.259173298248     t=     3072.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50780 E=    -120.181251057809     steps=  132 RMS= 0.60544E-02 Markov E=    -120.259173298248     t=     3072.2
guidesymopt> initial guidesym value for identity orientation=    -19.76901591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47889563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39879110     iterations=     7 aa     0.860030        -1.96880       -0.568869    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47889563     iterations=    12 aa      2.02060        0.976449       -0.333210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87285818     iterations=     8 aa      1.19706        -1.64724        0.940295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08667289     iterations=    10 aa      1.22891       -0.172637        0.992033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32203872     iterations=     8 aa     0.268675         1.67772       -0.335635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39879110     iterations=    21 aa     -1.15377       -0.565646         2.02336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21848774     iterations=    10 aa     0.700728       -0.493904        0.295697    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49337949     iterations=    12 aa    -0.858649        -2.08257        0.613260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93344403     iterations=     8 aa      2.56161        0.565909       -0.522703E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32203872     iterations=     9 aa     0.803487         1.55949       -0.803345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39879110     iterations=    12 aa    -0.511286        0.940833       -0.708674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03669374     iterations=     8 aa      1.70831        0.333255        0.344053E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39879110     iterations=    18 aa    -0.768355        0.710333       -0.117103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93473699     iterations=    11 aa      1.35924        -1.12145        -2.02118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03669374     iterations=    24 aa     -1.38678       -0.201393       -0.415407E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47889563     iterations=    11 aa     0.238429E-01     2.37123        0.845422    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49337949     iterations=    20 aa     0.897683        0.360513       -0.453913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32203872     iterations=    13 aa     -1.71643        0.901515         1.47082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39879110     iterations=    21 aa     -1.13928       -0.789692E-01     1.35180    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21848774     iterations=     8 aa     0.272886       -0.843724       -0.911179    
guidesymopt> BEST orientation guidesym value     -20.49337949     for aa    -0.8586493542        -2.082567648        0.6132598413     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1812511     RMS=    0.6054390131E-02
guidesymcheck> mean and sd:         0.4926321597        0.4021551391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9089781381        1.9089781381       -3.0271788155
guidesymcheck> mean and sd:         0.4693034279        0.3783272112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8260501112        3.1218111005       -2.9337097022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50781 E=    -119.775610013187     steps=   99 RMS= 0.79719E-02 Markov E=    -120.181251057809     t=     3072.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50782 E=    -119.788718765042     steps=  115 RMS= 0.45702E-02 Markov E=    -120.181251057809     t=     3072.4
guidesymopt> initial guidesym value for identity orientation=    -19.80293279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58756151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40652927     iterations=    16 aa     -1.90157        0.975115        0.582989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49515539     iterations=    30 aa     -1.64503        0.927127         3.40259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15891395     iterations=     9 aa    -0.673160       -0.395757         2.03859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46943009     iterations=    21 aa    -0.827141       -0.594196       -0.320784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11468032     iterations=     9 aa    -0.191474         1.33881         1.21836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28976811     iterations=     9 aa     -1.53853         1.13638         1.29733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09140151     iterations=     7 aa     0.826022        -1.28943        -1.64357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15891395     iterations=     9 aa    -0.132769        -2.72521       -0.808843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49515539     iterations=    10 aa     -1.99249         1.73066        -1.30312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95261521     iterations=     8 aa      1.17947       -0.242401         2.29461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46943009     iterations=    17 aa     -1.15880        0.195025        -1.74058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40652927     iterations=    23 aa    -0.816627        -1.09052        -2.21271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40652927     iterations=    11 aa     0.380178E-01     2.17466       -0.749386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95261521     iterations=     5 aa    -0.462573       -0.865159        -1.10293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18505201     iterations=     9 aa     0.184443        -1.72688        0.459300    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58756151     iterations=    12 aa    -0.240206        -2.32921        -1.02575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40652927     iterations=    12 aa    -0.337484         2.10309       -0.545458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49515539     iterations=     8 aa     0.137734         1.02924         1.47640    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58756151     iterations=    10 aa     -1.08871        -2.28357        -1.32313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74812283     iterations=     7 aa     0.125097         1.09224         2.87702    
guidesymopt> BEST orientation guidesym value     -20.58756151     for aa    -0.2402055438        -2.329209690        -1.025752167     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7887188     RMS=    0.4570185235E-02
guidesymcheck> mean and sd:         0.4776003891        0.3388716218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7056348316        1.7056348316       -3.3618960240
guidesymcheck> mean and sd:         0.4909674249        0.3646907756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9075186962        2.2789676007       -3.5994781605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50783 E=    -119.670361844771     steps=  132 RMS= 0.77683E-02 Markov E=    -119.788718765042     t=     3072.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50784 E=    -119.967665088459     steps=   68 RMS= 0.61771E-02 Markov E=    -119.788718765042     t=     3072.5
guidesymopt> initial guidesym value for identity orientation=    -19.80013302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77375621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27581299     iterations=    18 aa      2.35274       -0.376075         2.10503    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77375621     iterations=    17 aa      2.09089       -0.638582        0.553193    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77375621     iterations=    13 aa    -0.382656        0.962131       -0.764107    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77375621     iterations=     9 aa    -0.782512        0.636683        0.165129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77375621     iterations=    12 aa     -1.46783        -2.16056        -1.41735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82160521     iterations=     7 aa     -1.39455        -1.16791         1.93801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05809882     iterations=     7 aa     0.877025       -0.994276         1.16710    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77375621     iterations=    13 aa     0.124907        -2.25878       -0.842829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24276773     iterations=    12 aa     -1.42302         1.25618        -1.03241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40887793     iterations=    10 aa     -1.60618         1.79489       -0.363360E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77375621     iterations=     8 aa     -1.16088        -2.24658        -1.33309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24276773     iterations=     7 aa     -1.71962       -0.498525        0.397109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27859418     iterations=    12 aa      1.00926       -0.111894        -1.59153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80250645     iterations=    15 aa     -1.10490         1.24414        -1.74436    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77375621     iterations=    11 aa     0.223255        -2.23596       -0.795962    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77375621     iterations=    10 aa      2.24634         1.09159         1.29547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56733845     iterations=    19 aa     -1.44700         2.14947         1.34125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99000668     iterations=     8 aa    -0.309163        0.765310        -2.89700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16494252     iterations=     8 aa     -1.21744         1.32817         1.04379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03327315     iterations=     9 aa     0.606714       -0.540447        -2.42368    
guidesymopt> BEST orientation guidesym value     -20.77375621     for aa     -1.467832083        -2.160562766        -1.417348080     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9676651     RMS=    0.6177079918E-02
guidesymcheck> mean and sd:         0.4254497539        0.3121982888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7656810852        1.7656810852       -3.2801173438
guidesymcheck> mean and sd:         0.4510390978        0.3425135830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8644273143        1.9034587071       -3.8626969697
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50785 E=    -118.450432389603     steps=   79 RMS= 0.69733E-02 Markov E=    -119.967665088459     t=     3072.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50786 E=    -120.444089971769     steps=  129 RMS= 0.78355E-02 Markov E=    -119.967665088459     t=     3072.7
guidesymopt> initial guidesym value for identity orientation=    -20.10257135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10409043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76857628     iterations=    10 aa     -1.14328       -0.590747         2.22557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96776238     iterations=    20 aa     -1.36157        -1.75726        0.223422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83751159     iterations=     8 aa    -0.700542       -0.735523       -0.156650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76857628     iterations=    20 aa    -0.322771        0.988654       -0.890595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03184493     iterations=     8 aa     0.433851        -1.82653       -0.972441    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96776238     iterations=    10 aa     0.920875        0.257060       -0.809012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76857628     iterations=    13 aa     -1.02421        0.230426        0.995161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61710254     iterations=    11 aa      1.01762       -0.320254         1.03232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05254538     iterations=    13 aa    -0.953173        -1.35759        -1.40428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76857628     iterations=    15 aa     -1.05680        -1.05439         2.72546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76857628     iterations=    13 aa     0.214363        -2.24575       -0.803907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21688413     iterations=     9 aa     0.924744        -1.20238         1.02135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76857628     iterations=    19 aa      1.67499        -1.33443        0.110558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76857628     iterations=    24 aa    -0.411163        -2.32982        -1.07481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26352771     iterations=    11 aa     -1.67840       -0.812528        -1.35178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15233600     iterations=     9 aa    -0.425054        0.242879        -1.33473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76857628     iterations=     8 aa    -0.494184        0.887431       -0.540281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12141496     iterations=     6 aa    -0.783307         1.71727         2.17966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23033905     iterations=    13 aa    -0.917577         1.91346        -1.79220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61710254     iterations=    10 aa     -1.08343         1.83776       -0.195234    
guidesymopt> BEST orientation guidesym value     -20.96776238     for aa     -1.361571362        -1.757255464        0.2234216915     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4440900     RMS=    0.7835521025E-02
guidesymcheck> mean and sd:         0.4420087564        0.3590066928 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7611132311        1.7611132311       -3.0182003285
guidesymcheck> mean and sd:         0.4739663980        0.3906625862 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50787 E=    -119.657587262011     steps=   69 RMS= 0.60879E-02 Markov E=    -120.444089971769     t=     3072.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50788 E=    -119.595405126785     steps=  135 RMS= 0.63347E-02 Markov E=    -120.444089971769     t=     3072.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50789 E=    -119.799082556583     steps=  166 RMS= 0.66540E-02 Markov E=    -120.444089971769     t=     3072.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50790 E=    -120.332713100448     steps=   59 RMS= 0.59848E-02 Markov E=    -120.444089971769     t=     3073.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50791 E=    -119.500897412443     steps=   92 RMS= 0.67174E-02 Markov E=    -120.444089971769     t=     3073.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50792 E=    -120.538107838934     steps=   79 RMS= 0.79710E-02 Markov E=    -120.444089971769     t=     3073.1
guidesymopt> initial guidesym value for identity orientation=    -20.20048217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01275220    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34662692     iterations=    10 aa     0.900861        -1.44350        -1.34972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70740854     iterations=    10 aa     0.258832         1.02610        -1.99543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30188536     iterations=    15 aa     0.507673       -0.170836E-02     1.24207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30188536     iterations=    10 aa    -0.234965       -0.595427        -2.55529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45863806     iterations=    15 aa      1.32854        0.918110        -1.22874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76372593     iterations=     7 aa     -2.25970        0.161807        0.892852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67933039     iterations=     9 aa      1.07467         2.03814        0.326601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70740854     iterations=    17 aa    -0.845578        0.299578        0.743114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70740854     iterations=    18 aa      2.29275       -0.436587        0.570575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45863806     iterations=    13 aa     0.802815        -1.56503        0.998883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76372593     iterations=    16 aa     -1.97800        0.881701        0.509821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73692465     iterations=    10 aa      1.59933         1.43596       -0.177198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06183429     iterations=    13 aa     -2.27405        0.789554       -0.234426    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01275220     iterations=    17 aa     0.931736        -1.21946        -2.71934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56883213     iterations=    15 aa    -0.891959       -0.870748       -0.350891    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34322274     iterations=    10 aa      2.17504       -0.882878         1.63237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18544317     iterations=     8 aa      1.50447         1.19010        -1.85128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66020617     iterations=     9 aa    -0.884549        0.517925        0.537395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73515818     iterations=     9 aa     -2.63056        -1.30755        -1.41671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42334510     iterations=    10 aa     0.571557        -1.65527        0.538301    
guidesymopt> BEST orientation guidesym value     -21.01275220     for aa      1.120885683       -0.1683419340        -1.427554852     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5381078     RMS=    0.7970999747E-02
guidesymcheck> mean and sd:         0.4681734009        0.3633695549 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.7082566322        1.7082566322       -2.8403776538
      58        1.9711829526        1.9711829526       -3.0094062808
guidesymcheck> suggest replacing atom       58 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50793 E=     -120.7590792887 steps=   63 RMS= 0.57956E-02                               t=     3073.1
guidesymcheck> suggest replacing atom       40 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50794 E=     -120.3247722684 steps=   83 RMS= 0.62090E-02                               t=     3073.2
guidesymcheck> mean and sd:         0.4567890078        0.3756519426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.4990952537        2.5594140292       -3.0498843816
guidesymcheck> new minimum improves the energy from     -120.5381078     to     -120.7590793    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50795 E=    -119.702314537856     steps=  117 RMS= 0.58879E-02 Markov E=    -120.759079288749     t=     3073.3
guidesymopt> initial guidesym value for identity orientation=    -20.16866261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85916916    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08557754     iterations=     7 aa    -0.801917        -1.37075         1.83992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20726692     iterations=    10 aa    -0.821454E-01    0.444494E-02     1.40346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25701773     iterations=    14 aa    -0.207587        -1.85079        0.967231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43848768     iterations=     7 aa    -0.462315        -1.15411        0.189459    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85916916     iterations=    10 aa      2.37715       -0.309383       -0.911509    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85916916     iterations=    17 aa     0.194265        -1.06536         1.84604    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85916916     iterations=    13 aa     -2.98274         1.20230         1.43997    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85916916     iterations=    13 aa    -0.428270       -0.834363        0.650790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31081766     iterations=     7 aa     -1.63781        0.968023        0.336661E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43848768     iterations=    13 aa      1.29521        -1.04895         2.28976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75844458     iterations=    11 aa    -0.931217E-01    0.899143        -1.23586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08557754     iterations=     9 aa      1.67900        0.877883        0.773751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22314206     iterations=    11 aa     0.381489        -1.29955        0.340885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75844458     iterations=     9 aa      1.18498        -1.98245       -0.230251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37498541     iterations=     7 aa     -1.08959         2.43256        -1.34050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29790525     iterations=     9 aa    -0.784121         1.29521        0.295947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26581878     iterations=    10 aa     0.190723        -2.01669        -2.31927    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85916916     iterations=    14 aa      1.53912         1.60339        0.661947E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85916916     iterations=    14 aa     -1.33852         2.29347         1.28445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29985811     iterations=     9 aa     -1.29079        0.858016       -0.551187    
guidesymopt> BEST orientation guidesym value     -20.85916916     for aa      1.861252333         1.224154779       -0.1800726766     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7590793     RMS=    0.5887883176E-02
guidesymcheck> mean and sd:         0.4539689630        0.3060281372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5461246183        1.5461246183       -3.3965745945
guidesymcheck> mean and sd:         0.4384052488        0.2830005356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3569966477        1.5821221196       -2.9777928486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50796 E=    -119.666794561165     steps=  146 RMS= 0.56706E-02 Markov E=    -120.759079288749     t=     3073.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50797 E=    -118.444069870882     steps=  116 RMS= 0.77811E-02 Markov E=    -120.759079288749     t=     3073.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50798 E=    -119.383553646502     steps=  114 RMS= 0.78573E-02 Markov E=    -120.759079288749     t=     3073.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50799 E=    -119.203610449633     steps=   80 RMS= 0.77624E-02 Markov E=    -120.759079288749     t=     3073.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50800 E=    -119.293867509675     steps=   68 RMS= 0.51601E-02 Markov E=    -120.759079288749     t=     3073.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50801 E=    -120.699429469233     steps=   90 RMS= 0.73869E-02 Markov E=    -120.759079288749     t=     3073.6
guidesymopt> initial guidesym value for identity orientation=    -20.05736251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71445666    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91440079     iterations=     6 aa     -2.76381        0.673051       -0.722477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44875742     iterations=    11 aa     -2.14823       -0.524518        0.617413E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00934151     iterations=     9 aa     0.298607         2.47412         1.67210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91440079     iterations=     7 aa     0.551636        0.165262        -1.25128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32974212     iterations=    19 aa    -0.147989E-01    -1.26287        0.871094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10246108     iterations=    15 aa    -0.963164E-01     1.85317         1.21688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92000588     iterations=     9 aa     0.597530        0.596986         1.99818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68681341     iterations=    10 aa     -1.03142       -0.548110         2.45394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28628534     iterations=     8 aa     -2.00902       -0.133428        0.836857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31088370     iterations=    15 aa     0.546619        -1.75960        -1.98993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17391279     iterations=     6 aa     -1.97670       -0.751491         2.31514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87931229     iterations=    10 aa     -2.77571        0.975210        0.794727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09352304     iterations=     9 aa      1.03983        0.682319        -2.13059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24700553     iterations=    16 aa     -1.79152        0.737436         2.13995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32974212     iterations=     6 aa     0.559615         1.85377        0.293350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03825948     iterations=     8 aa      1.84963         1.96741        0.448133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44875742     iterations=     8 aa     0.896939       -0.457298        -1.30066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64352670     iterations=    11 aa      1.16854       -0.388897        -1.77099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68681341     iterations=     7 aa    -0.260619        0.853731       -0.796838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24889658     iterations=    10 aa     -1.41084        -1.07225       -0.190870    
guidesymopt> BEST orientation guidesym value     -20.71445666     for aa      2.367103315       -0.5483269327        -1.015980407     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6994295     RMS=    0.7386935199E-02
guidesymcheck> mean and sd:         0.4597164949        0.3054688459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5483802204        1.5483802204       -3.4707289460
guidesymcheck> mean and sd:         0.4478989708        0.2813164833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2989033482        1.4706321381       -3.5580320525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50802 E=    -118.841822954554     steps=  118 RMS= 0.64073E-02 Markov E=    -120.699429469233     t=     3073.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50803 E=    -118.834232090633     steps=   72 RMS= 0.66893E-02 Markov E=    -120.699429469233     t=     3073.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50804 E=    -120.491333633571     steps=   84 RMS= 0.75890E-02 Markov E=    -120.699429469233     t=     3073.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50805 E=    -120.772710893659     steps=   94 RMS= 0.77047E-02 Markov E=    -120.699429469233     t=     3073.9
guidesymopt> initial guidesym value for identity orientation=    -19.96615273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41053062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90267631     iterations=    12 aa    -0.502869E-01     2.34508        0.907951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40632520     iterations=     7 aa    -0.635685         1.92073       -0.922305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82291216     iterations=    10 aa      1.96648        -1.16207        0.284855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31319533     iterations=    13 aa     -2.65501       -0.841066        0.920420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31596951     iterations=    15 aa     -1.52919        0.379044        -2.19571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82291216     iterations=     8 aa    -0.694563        0.534731        0.276974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82291216     iterations=     9 aa    -0.856489        0.293298        0.885571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19206405     iterations=    13 aa     0.597875        -2.80254       -0.550339E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69780275     iterations=     7 aa      1.16974        -2.26235         1.49522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01017908     iterations=    16 aa     -1.21635        0.643443        0.138450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40390286     iterations=     7 aa     0.892651       -0.500257        -1.41338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08744271     iterations=     7 aa    -0.480035       -0.301733        0.924936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37726467     iterations=    12 aa      1.40423        0.267301        0.291707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33596963     iterations=     7 aa    -0.226530        -1.77109       -0.132289E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33596963     iterations=    15 aa     -1.38709        0.870836         1.83748    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31319533     iterations=    17 aa     0.788075        0.363472E-01     1.89134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03952179     iterations=     9 aa     -2.00173         2.21360        0.410818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20290277     iterations=    11 aa      1.16611        -1.76725        -1.34956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31596951     iterations=    20 aa     0.740191         1.78706        0.158030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20290277     iterations=    12 aa     0.760980E-02     2.48020         1.84779    
guidesymopt> BEST orientation guidesym value     -20.90267631     for aa    -0.5028686846E-01     2.345078378        0.9079512904     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7727109     RMS=    0.7704749511E-02
guidesymcheck> mean and sd:         0.4523214073        0.3185100161 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4264349190        0.2823687960 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50806 E=    -120.958906574766     steps=  116 RMS= 0.77194E-02 Markov E=    -120.772710893659     t=     3074.0
guidesymopt> initial guidesym value for identity orientation=    -20.17496617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23499456    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89280126     iterations=    12 aa     0.784394         1.66765        -1.95462    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52797905     iterations=     8 aa     0.794745E-01    0.900230        -1.77780    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54215050     iterations=    10 aa     -2.47946         1.27133         1.44650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19783362     iterations=     8 aa    -0.131228        0.813381E-01   -0.316138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29001197     iterations=    10 aa     0.445889         1.43417        -1.26169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51104674     iterations=    13 aa     0.233960        -1.20746       -0.881999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12345483     iterations=     7 aa     -1.57211       -0.384792        -1.45475    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32499752     iterations=     6 aa    -0.489674         1.69962        -1.58028    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67241375     iterations=    10 aa    -0.575647       -0.633878        0.341917    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67241375     iterations=    10 aa      1.13476         2.03119        0.420702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89280126     iterations=    12 aa     0.160392E-01     1.61589        -1.33080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62678031     iterations=    21 aa     0.550750        -1.15286         2.09129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15543881     iterations=     7 aa    -0.760212        -1.09645        -1.49728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62678031     iterations=    17 aa    -0.811570       -0.635248       -0.328915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45931136     iterations=    10 aa     -1.83534        -1.03808       -0.331647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99018203     iterations=     8 aa     0.628481        0.174136        0.271060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62678031     iterations=     9 aa      2.20097        0.341224       -0.799013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89280126     iterations=     7 aa     0.664118         1.67491        -1.86951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49026941     iterations=     6 aa     -1.89006        0.331696         2.46565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23499456     iterations=     9 aa    -0.154056E-01    -1.76374         1.34051    
guidesymopt> BEST orientation guidesym value     -20.67241375     for aa      1.134755612         2.031193239        0.4207017453     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9589066     RMS=    0.7719425778E-02
guidesymcheck> mean and sd:         0.5352792030        0.4765502818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3741404279        2.3741404279       -3.4358584845
guidesymcheck> mean and sd:         0.4949842436        0.3950950788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50807 E=    -120.227219422271     steps=  102 RMS= 0.64434E-02 Markov E=    -120.958906574766     t=     3074.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50808 E=    -120.755363753100     steps=   73 RMS= 0.62659E-02 Markov E=    -120.958906574766     t=     3074.1
guidesymopt> initial guidesym value for identity orientation=    -20.20734687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26876306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19123185     iterations=     7 aa     0.903235        -1.45154        -1.82436    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52310512     iterations=    17 aa     -2.20833        -1.83456        -1.36716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19123185     iterations=     8 aa      1.41639       -0.206696E-01   -0.238417    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91215808     iterations=     8 aa      2.21439        0.504935        0.538172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30372662     iterations=    17 aa      1.62087       -0.440521E-01   -0.354279    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52310512     iterations=     7 aa    -0.308882        -2.40190       -0.879005    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54630561     iterations=    20 aa      1.33760        0.418603        -1.00176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04613393     iterations=    11 aa    -0.528366        -1.93179       -0.549321    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18583105     iterations=     9 aa     -1.35844       -0.525291         1.61900    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77229071     iterations=    18 aa    -0.916878       -0.448526E-01    -1.27894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22107389     iterations=    16 aa      2.19311       -0.741634E-01     1.98936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46861196     iterations=    26 aa     -1.13390         1.06362         1.66676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31540186     iterations=    12 aa     0.321523        -1.22049        -1.15897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32456820     iterations=     5 aa      1.01345        -1.39610        -1.04753    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32456820     iterations=    10 aa     0.588690        -1.75420        -1.47990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54630561     iterations=     9 aa     0.504677        -1.95294         1.26396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44650544     iterations=    13 aa     0.890579       -0.362153        0.846986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36366597     iterations=    10 aa     0.557903        -1.01790       -0.356637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58451706     iterations=     9 aa     -1.89932         1.78359         1.26994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22476789     iterations=    20 aa    -0.402341        -1.64643        0.985764    
guidesymopt> BEST orientation guidesym value     -20.77229071     for aa    -0.9168782098       -0.4485260047E-01    -1.278940357     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7553638     RMS=    0.6265911681E-02
guidesymcheck> mean and sd:         0.4354301007        0.3115297057 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4721851453        0.3942463713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0853959367        2.5600926457       -3.5025475851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50809 E=    -119.673166156765     steps=  122 RMS= 0.79484E-02 Markov E=    -120.755363753100     t=     3074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50810 E=    -120.753678866897     steps=   63 RMS= 0.69448E-02 Markov E=    -120.755363753100     t=     3074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50811 E=    -119.961311160030     steps=   72 RMS= 0.72759E-02 Markov E=    -120.753678866897     t=     3074.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50812 E=    -120.754403604019     steps=   62 RMS= 0.66683E-02 Markov E=    -120.753678866897     t=     3074.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50813 E=    -120.649577524831     steps=   76 RMS= 0.67757E-02 Markov E=    -120.754403604019     t=     3074.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50814 E=    -119.451676208095     steps=   71 RMS= 0.77735E-02 Markov E=    -120.754403604019     t=     3074.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50815 E=    -120.280205007752     steps=  100 RMS= 0.78813E-02 Markov E=    -120.754403604019     t=     3074.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50816 E=    -119.744013109947     steps=  109 RMS= 0.65698E-02 Markov E=    -120.754403604019     t=     3074.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50817 E=    -119.400904700614     steps=   99 RMS= 0.79952E-02 Markov E=    -120.754403604019     t=     3074.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50818 E=    -119.372546256202     steps=  118 RMS= 0.74291E-02 Markov E=    -120.754403604019     t=     3074.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50819 E=    -120.753865066739     steps=   49 RMS= 0.70455E-02 Markov E=    -120.754403604019     t=     3074.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50820 E=    -119.089156219314     steps=   82 RMS= 0.79579E-02 Markov E=    -120.753865066739     t=     3074.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50821 E=    -120.754314731485     steps=   64 RMS= 0.64226E-02 Markov E=    -120.753865066739     t=     3074.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50822 E=    -120.728262538494     steps=   86 RMS= 0.62947E-02 Markov E=    -120.754314731485     t=     3074.8
guidesymopt> initial guidesym value for identity orientation=    -20.20623719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33719003    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72104658     iterations=    21 aa     -2.38483         1.83840         1.32108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47171917     iterations=    17 aa     -2.04193        0.935861        0.453093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21448215     iterations=    11 aa     0.951264        -3.04345        0.856783E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40543439     iterations=    14 aa     -1.91299        0.341047         2.50212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49304513     iterations=     8 aa     0.535142        0.975397        -2.30827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33719003     iterations=    11 aa    -0.114615        0.254465E-01    0.406697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13122626     iterations=    12 aa     -1.29600       -0.556968        -1.25901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40543439     iterations=     7 aa      1.39346        -1.48648         1.28347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91512745     iterations=     8 aa    -0.897079       -0.447402         1.32903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42527458     iterations=    14 aa     -2.25228        0.824565        -1.42882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49304513     iterations=    14 aa     -1.00166        -2.38035        -1.07764    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72104658     iterations=    12 aa     0.218024       -0.983302         1.96528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13122626     iterations=    10 aa     -1.72606        0.647721        -2.42278    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72104658     iterations=    12 aa    -0.949531        0.213434        -1.78050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10677237     iterations=     7 aa    -0.261583        0.253095         2.93328    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72104658     iterations=     7 aa    -0.849571       -0.201884       -0.938613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40543439     iterations=     9 aa    -0.519082         1.28585        0.973949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30397487     iterations=    12 aa     -1.48930         1.28119       -0.572107E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98959682     iterations=     9 aa     0.817862         2.15865       -0.397241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49304513     iterations=     9 aa    -0.449931        0.737445       -0.378234    
guidesymopt> BEST orientation guidesym value     -20.72104658     for aa     0.2180240439       -0.9833018456         1.965275136     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7282625     RMS=    0.6294748174E-02
guidesymcheck> mean and sd:         0.4537032375        0.3388776527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5217038535        1.5217038535       -3.5587773434
guidesymcheck> mean and sd:         0.4829325169        0.4014342840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.1008828724        2.6355263818       -3.5703143574
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50823 E=    -120.752507968161     steps=   66 RMS= 0.76136E-02 Markov E=    -120.728262538494     t=     3074.9
guidesymopt> initial guidesym value for identity orientation=    -20.17351876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24491495    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80477698     iterations=    16 aa     0.272270        -1.00343         2.02034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11968249     iterations=     9 aa     0.211127       -0.840145        -1.89182    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15514587     iterations=    12 aa     0.396521       -0.847227         3.03648    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24491495     iterations=    11 aa     -2.75923        -1.39075        0.105758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18769363     iterations=    12 aa     -2.05267       -0.132305E-01     2.22004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80477698     iterations=    15 aa      1.10101         2.02978        0.338910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53766522     iterations=    13 aa     -1.35763        -1.20571       -0.219232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30784726     iterations=    14 aa      1.16921         2.18090        -1.63952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24248796     iterations=    10 aa      1.46131        -1.09352        0.596560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42909835     iterations=    13 aa     -1.81306        -1.48926        0.723701E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30784726     iterations=     7 aa      1.28254        0.147412         1.32949    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80477698     iterations=    14 aa     0.407992         2.34459        0.658966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33139745     iterations=     8 aa     -1.54383       -0.227467        0.632989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29292847     iterations=     8 aa     -2.01451       -0.621816        0.985822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24491495     iterations=     7 aa    -0.998155         2.91303       -0.904999E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45454896     iterations=     6 aa     0.487154       -0.785149       -0.313565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29292847     iterations=    13 aa     -1.03863         1.75338       -0.721053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92633546     iterations=    15 aa      1.32142         2.27558         1.27052    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80477698     iterations=    19 aa    -0.700648       -0.495674       -0.244847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30784726     iterations=    10 aa    -0.781708         1.86778       -0.682291    
guidesymopt> BEST orientation guidesym value     -20.80477698     for aa     0.4079916155         2.344586715        0.6589659550     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7525080     RMS=    0.7613633696E-02
guidesymcheck> mean and sd:         0.4727342248        0.4014086035 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.2139221885        2.2139221885       -3.5102491441
guidesymcheck> mean and sd:         0.4418415371        0.3202439501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50824 E=    -119.788077162661     steps=   70 RMS= 0.79113E-02 Markov E=    -120.752507968161     t=     3075.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50825 E=    -118.778194380096     steps=   63 RMS= 0.70498E-02 Markov E=    -120.752507968161     t=     3075.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50826 E=    -119.247377725216     steps=  104 RMS= 0.65498E-02 Markov E=    -120.752507968161     t=     3075.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50827 E=    -119.620064591693     steps=   85 RMS= 0.64551E-02 Markov E=    -120.752507968161     t=     3075.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50828 E=    -120.745645282489     steps=   70 RMS= 0.78045E-02 Markov E=    -120.752507968161     t=     3075.2
guidesymopt> initial guidesym value for identity orientation=    -20.19006768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24018046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99590988     iterations=     7 aa    -0.812164E-01    -2.91883        0.997645    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51895414     iterations=    20 aa     -1.48998        -2.21856        -1.22665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12754480     iterations=    15 aa     0.338510       -0.265688        -3.10080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43593952     iterations=     8 aa     -1.67795        -1.65387        0.971122E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51895414     iterations=    13 aa    -0.428716        0.780408       -0.447827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47238680     iterations=     9 aa      1.12674        0.204780        -1.24202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01070314     iterations=     9 aa     0.602619       -0.732541         1.24774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01070314     iterations=    18 aa    -0.741684       -0.662321        -1.59434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47238680     iterations=    12 aa      1.24325       -0.212050        -1.84997    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55087715     iterations=    18 aa    -0.189869         1.45874         1.37302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26404790     iterations=    20 aa      1.03154        -1.46802        0.156831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47238680     iterations=    11 aa    -0.697802         1.16559         2.18412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47238680     iterations=     8 aa     0.799341        0.706367       -0.266846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51895414     iterations=     7 aa      1.01559        0.897984        -2.87033    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52986846     iterations=    15 aa      2.43831        0.999991E-01    -1.06553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43232360     iterations=     9 aa     -2.13564       -0.362154        -1.59817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32660239     iterations=     8 aa     -1.76895         1.60217        -1.42133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51895414     iterations=    11 aa     0.892826        -2.10325       -0.360530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09148950     iterations=     7 aa      1.25657         1.57485        -1.38469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33186050     iterations=    22 aa    -0.672799         1.95899        -2.08875    
guidesymopt> BEST orientation guidesym value     -20.55087715     for aa    -0.1898688610         1.458738504         1.373020345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7456453     RMS=    0.7804525977E-02
guidesymcheck> mean and sd:         0.5859275688        0.5449276960 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        2.3277972319        2.3277972319       -3.7518144155
      21        3.0097452724        3.0097452724       -3.3850404362
guidesymcheck> suggest replacing atom       21 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50829 E=     -119.1468876645 steps=   75 RMS= 0.77636E-02                               t=     3075.2
guidesymcheck> suggest replacing atom       34 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50830 E=     -119.6974767058 steps=  131 RMS= 0.63787E-02                               t=     3075.3
guidesymcheck> mean and sd:         0.5600771465        0.4362767205 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50831 E=    -118.288735560894     steps=  148 RMS= 0.56185E-02 Markov E=    -120.745645282489     t=     3075.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50832 E=    -120.743903579533     steps=   79 RMS= 0.62005E-02 Markov E=    -120.745645282489     t=     3075.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50833 E=    -119.304508142298     steps=   77 RMS= 0.75339E-02 Markov E=    -120.743903579533     t=     3075.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50834 E=    -119.974584160806     steps=   71 RMS= 0.58187E-02 Markov E=    -120.743903579533     t=     3075.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50835 E=    -119.997271028581     steps=   63 RMS= 0.63734E-02 Markov E=    -120.743903579533     t=     3075.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50836 E=    -119.875713295819     steps=   79 RMS= 0.78883E-02 Markov E=    -120.743903579533     t=     3075.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50837 E=    -120.744122754914     steps=   94 RMS= 0.70153E-02 Markov E=    -120.743903579533     t=     3075.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50838 E=    -120.048982139190     steps=   55 RMS= 0.59401E-02 Markov E=    -120.744122754914     t=     3075.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50839 E=    -119.902280336747     steps=  106 RMS= 0.60989E-02 Markov E=    -120.744122754914     t=     3075.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50840 E=    -118.459079327007     steps=  140 RMS= 0.75333E-02 Markov E=    -120.744122754914     t=     3075.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50841 E=    -120.753326541682     steps=  130 RMS= 0.53005E-02 Markov E=    -120.744122754914     t=     3075.9
guidesymopt> initial guidesym value for identity orientation=    -20.21049278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27204254    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42694778     iterations=    12 aa     0.974200       -0.205965         1.16442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42694778     iterations=    11 aa    -0.338772        -1.06045        -1.90254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43217465     iterations=    10 aa     -1.52803        -1.80313        0.169915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32387961     iterations=     9 aa      1.19728       -0.301261        -1.32767    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49910362     iterations=    19 aa    -0.483455         1.24145         1.83315    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42694778     iterations=    11 aa     0.483564       -0.806301       -0.353425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21262538     iterations=    11 aa      1.00778         1.64859       -0.874519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27808617     iterations=    16 aa    -0.316470        -2.48993       -0.345098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33720808     iterations=     6 aa      2.47649         1.78367        0.222075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33720808     iterations=     8 aa    -0.342356        -3.06005       -0.243745    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75188616     iterations=    12 aa      2.43377       -0.616093       -0.932769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16109958     iterations=     5 aa     0.189185        0.226380        0.161406E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33463627     iterations=    12 aa     0.679507         2.22328        -1.45949    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75188616     iterations=     9 aa      1.51960         1.72809        0.125710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43217465     iterations=     9 aa     -2.27636       -0.723696       -0.371439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49910362     iterations=     7 aa      1.33186        -2.01343         1.44556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49910362     iterations=    14 aa     -2.26604        0.713043        -1.39322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28807091     iterations=     7 aa      1.42213        0.836354        0.515263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28807091     iterations=    15 aa     -1.47202       -0.367147        0.781329E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49910362     iterations=     9 aa    -0.580058         1.23458         1.94622    
guidesymopt> BEST orientation guidesym value     -20.75188616     for aa      2.433774723       -0.6160933853       -0.9327685796     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7533265     RMS=    0.5300539313E-02
guidesymcheck> mean and sd:         0.4724674513        0.3947825200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.0848652740        2.0848652740       -3.4823338098
guidesymcheck> mean and sd:         0.4422549287        0.3239266164 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50842 E=    -120.754544877381     steps=   73 RMS= 0.79066E-02 Markov E=    -120.753326541682     t=     3076.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50843 E=    -120.294473143179     steps=  110 RMS= 0.68589E-02 Markov E=    -120.754544877381     t=     3076.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50844 E=    -119.307077905221     steps=  100 RMS= 0.56267E-02 Markov E=    -120.754544877381     t=     3076.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50845 E=    -120.002108862504     steps=  100 RMS= 0.77340E-02 Markov E=    -120.754544877381     t=     3076.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50846 E=    -120.435113224888     steps=   88 RMS= 0.75486E-02 Markov E=    -120.754544877381     t=     3076.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50847 E=    -119.046635112865     steps=  101 RMS= 0.34884E-02 Markov E=    -120.754544877381     t=     3076.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50848 E=    -119.806532664791     steps=  139 RMS= 0.53541E-02 Markov E=    -120.754544877381     t=     3076.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50849 E=    -119.080986678382     steps=   66 RMS= 0.54675E-02 Markov E=    -120.754544877381     t=     3076.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50850 E=    -120.429057622693     steps=   65 RMS= 0.68015E-02 Markov E=    -120.754544877381     t=     3076.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50851 E=    -120.152529999345     steps=   88 RMS= 0.52491E-02 Markov E=    -120.754544877381     t=     3076.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50852 E=    -119.580605025056     steps=   84 RMS= 0.78978E-02 Markov E=    -120.754544877381     t=     3076.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50853 E=    -120.277449643977     steps=   82 RMS= 0.71288E-02 Markov E=    -120.754544877381     t=     3076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50854 E=    -120.174812771231     steps=   59 RMS= 0.61178E-02 Markov E=    -120.754544877381     t=     3076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50855 E=    -120.623448745418     steps=  155 RMS= 0.73558E-02 Markov E=    -120.754544877381     t=     3076.7
guidesymopt> initial guidesym value for identity orientation=    -20.01456451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51725664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26892548     iterations=     9 aa     0.194597        -2.14132         2.04262    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71186025     iterations=     8 aa      2.38018        0.124244E-01   -0.665772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26892548     iterations=     7 aa     -1.62811        0.149239       -0.476726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33441533     iterations=    19 aa    -0.688479        -2.27434        -1.48183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50125634     iterations=     7 aa      1.18870        -2.27113         1.60506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38477322     iterations=     8 aa     -2.33126        0.437101        0.623964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57959317     iterations=    12 aa     -1.03075       -0.504594         2.29560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86990178     iterations=     7 aa    -0.468912       -0.996408         2.03908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02047632     iterations=     7 aa    -0.984708         2.44394       -0.918906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34792352     iterations=    16 aa     0.117976         1.43698        -1.11748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89506965     iterations=    13 aa      1.22844         1.68105        -2.19176    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71186025     iterations=     9 aa      2.17501        0.769512       -0.335422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51725664     iterations=    26 aa    -0.312175         1.47950         1.52165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34792352     iterations=     9 aa      1.10733         1.32591        -2.06897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36744099     iterations=    10 aa     0.755063        0.898038       -0.817760E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16891871     iterations=    11 aa    -0.849008E-01    0.207494        -1.56404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57959317     iterations=    11 aa    -0.314569        0.855750       -0.787304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34792352     iterations=    13 aa    -0.683948        -1.88178        -1.29105    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71186025     iterations=    10 aa    -0.196897       -0.904906         1.29405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38477322     iterations=     7 aa    -0.739326       -0.950617        -2.62149    
guidesymopt> BEST orientation guidesym value     -20.71186025     for aa    -0.1968967025       -0.9049056994         1.294045697     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6234487     RMS=    0.7355816227E-02
guidesymcheck> mean and sd:         0.4384151039        0.3544984242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8983378342        1.8983378342       -3.5682710213
guidesymcheck> mean and sd:         0.4887980567        0.4962701355 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.9818834472        2.8952315288       -3.2587704273
      21        3.0412279039        3.4627974875       -3.2141334083
guidesymcheck> suggest replacing atom       21 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50856 E=     -119.3372281556 steps=   54 RMS= 0.63454E-02                               t=     3076.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50857 E=     -119.7803116620 steps=   73 RMS= 0.77607E-02                               t=     3076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50858 E=    -119.509051543657     steps=  115 RMS= 0.74637E-02 Markov E=    -120.623448745418     t=     3076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50859 E=    -120.622748608474     steps=   63 RMS= 0.66113E-02 Markov E=    -120.623448745418     t=     3076.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50860 E=    -120.623947729937     steps=   60 RMS= 0.73033E-02 Markov E=    -120.622748608474     t=     3076.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50861 E=    -120.624560220761     steps=   99 RMS= 0.67976E-02 Markov E=    -120.623947729937     t=     3077.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50862 E=    -118.774589312053     steps=   89 RMS= 0.65399E-02 Markov E=    -120.624560220761     t=     3077.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50863 E=    -119.846553969688     steps=   97 RMS= 0.76759E-02 Markov E=    -120.624560220761     t=     3077.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50864 E=    -120.624097346628     steps=   58 RMS= 0.62080E-02 Markov E=    -120.624560220761     t=     3077.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50865 E=    -120.624583022356     steps=   60 RMS= 0.79196E-02 Markov E=    -120.624097346628     t=     3077.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50866 E=    -119.607005366070     steps=  172 RMS= 0.63845E-02 Markov E=    -120.624583022356     t=     3077.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50867 E=    -120.127286759313     steps=   93 RMS= 0.69610E-02 Markov E=    -120.624583022356     t=     3077.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50868 E=    -118.339480148455     steps=  128 RMS= 0.72037E-02 Markov E=    -120.624583022356     t=     3077.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50869 E=    -119.920490097549     steps=  182 RMS= 0.54290E-02 Markov E=    -120.624583022356     t=     3077.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50870 E=    -119.226339115222     steps=  175 RMS= 0.65008E-02 Markov E=    -120.624583022356     t=     3077.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50871 E=    -119.624558635915     steps=  106 RMS= 0.57368E-02 Markov E=    -120.624583022356     t=     3077.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50872 E=    -120.614412113998     steps=   59 RMS= 0.65076E-02 Markov E=    -120.624583022356     t=     3077.7
guidesymopt> initial guidesym value for identity orientation=    -19.94355353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46625166    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35630924     iterations=    11 aa     0.794789       -0.665499        -2.58364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79385365     iterations=     8 aa     -1.39109         1.00520         1.28553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35630924     iterations=    11 aa     -2.41268         1.10766       -0.937251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31134102     iterations=     9 aa      1.68523        0.694643        0.817853    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92906993     iterations=     9 aa     -1.62316         1.35848       -0.773845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93989472     iterations=    14 aa     0.259156       -0.688484        -2.78221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31134102     iterations=    14 aa     -1.12566        -1.12877         1.56454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31134102     iterations=     8 aa      1.19203        -1.43233        -1.00504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14012799     iterations=    12 aa     0.290127       -0.128190        -2.07475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90192520     iterations=     7 aa     -1.82956        -1.77198        0.779625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31134102     iterations=    17 aa      1.49206       -0.982728       -0.591128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43111676     iterations=    19 aa      1.10547       -0.632354E-01     1.47425    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65316816     iterations=    15 aa    -0.893042       -0.666882E-01    -1.11287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46213453     iterations=    13 aa    -0.978467       -0.902083         2.80090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14012799     iterations=    13 aa     0.146962        0.224953        0.723189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31134102     iterations=    20 aa      1.59208       -0.763315       -0.395909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46213453     iterations=    17 aa      2.43046        0.622804         1.03642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46213453     iterations=    28 aa    -0.569230        0.681105       -0.132774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33314934     iterations=    11 aa     -1.33687         1.50939       -0.275933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43111676     iterations=    17 aa     -1.86259         1.11088        0.384197    
guidesymopt> BEST orientation guidesym value     -20.65316816     for aa    -0.8930415719       -0.6668818852E-01    -1.112867943     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6144121     RMS=    0.6507562204E-02
guidesymcheck> mean and sd:         0.4595206260        0.3946656872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0192377881        2.0192377881       -3.5237357508
guidesymcheck> mean and sd:         0.4936851913        0.5287956979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.3947948150        3.8810659395       -3.2737956830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50873 E=    -120.627539384045     steps=   94 RMS= 0.60400E-02 Markov E=    -120.614412113998     t=     3077.8
guidesymopt> initial guidesym value for identity orientation=    -19.95129316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25984315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03771523     iterations=    13 aa     -1.41878        -2.27247       -0.661497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85717516     iterations=    12 aa    -0.827567       -0.429160        0.809936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52350792     iterations=    13 aa     0.685266       -0.715447        0.111992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31939674     iterations=    14 aa      1.02649        -1.62401        -1.20694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24931895     iterations=     8 aa      1.00695        0.475321E-01    -1.75962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20903966     iterations=     8 aa     -1.74349        0.326316       -0.369159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48595750     iterations=    14 aa     -1.88972       -0.310509       -0.978629    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52350792     iterations=    10 aa     0.720077       -0.682255        0.200928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20903966     iterations=    14 aa      1.38309        0.136791E-01   -0.991633E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28736408     iterations=    12 aa     -1.65145        -1.13457         2.45806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18801869     iterations=     8 aa     -1.48353         1.49197         1.27125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28736408     iterations=    10 aa      1.71876       -0.703608        0.853871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50395226     iterations=     8 aa     0.745689       -0.791825        -2.80939    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68278003     iterations=    15 aa     0.328351        -1.03526         2.26054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11364393     iterations=    13 aa    -0.168419        0.907942E-01   -0.148486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50395226     iterations=     9 aa    -0.655149        0.884122         2.84572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28736408     iterations=    20 aa     -1.33704        0.540317         1.00481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31939674     iterations=    19 aa      1.73559       -0.222722        0.416133E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68278003     iterations=    24 aa    -0.327490       -0.825651         1.00665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18801869     iterations=    10 aa     -1.83534         1.23758         1.49032    
guidesymopt> BEST orientation guidesym value     -20.68278003     for aa     0.3283511804        -1.035257706         2.260537267     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6275394     RMS=    0.6040004583E-02
guidesymcheck> mean and sd:         0.4535376954        0.3789292193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9805669914        1.9805669914       -3.5127399155
guidesymcheck> mean and sd:         0.4985033657        0.5368850063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.4637122688        4.0299651377       -3.2609460313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50874 E=    -120.349646575115     steps=   86 RMS= 0.68601E-02 Markov E=    -120.627539384045     t=     3077.8
guidesymopt> initial guidesym value for identity orientation=    -20.11091412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31509417    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73034117     iterations=    27 aa    -0.944086        0.860973E-01    -1.50402    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73034117     iterations=    22 aa    -0.961987        0.238782        -1.78330    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21485493     iterations=     9 aa    -0.307264        0.196628         2.04657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32969171     iterations=    11 aa      3.19826       -0.393105        0.155889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91101434     iterations=    10 aa    -0.792328         1.62527        0.488283    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73034117     iterations=    17 aa      2.36668        0.203502       -0.635881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61574963     iterations=    16 aa    -0.269955         1.49109         1.47847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29450405     iterations=    20 aa      2.36399         1.41826         1.40759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11869523     iterations=    11 aa    -0.261921        -1.97461         2.50464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32969171     iterations=    10 aa      1.90250        -2.47980        0.200339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45236441     iterations=    14 aa    -0.141240         2.18978        -1.13407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47317502     iterations=    17 aa     -2.18308        -1.59217         1.40891    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73034117     iterations=    11 aa    -0.104458         2.46602        0.877958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98689544     iterations=     9 aa    -0.602139        0.690201        -1.54100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98506396     iterations=     7 aa    -0.874921         2.16640        -1.41375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45236441     iterations=     8 aa     -1.86206        0.730788        0.272632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07410782     iterations=    11 aa      1.49012       -0.309957E-01   -0.392526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32969171     iterations=     7 aa     -2.60755         1.67938       -0.192203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33003405     iterations=     7 aa      1.35927        0.527799E-01   -0.764913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45236441     iterations=    19 aa      1.06796         1.16734         2.40784    
guidesymopt> BEST orientation guidesym value     -20.73034117     for aa    -0.9440857297        0.8609726066E-01    -1.504019607     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3496466     RMS=    0.6860060780E-02
guidesymcheck> mean and sd:         0.4302598593        0.3181715679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0969218948        2.0969218948       -3.6605851425
guidesymcheck> mean and sd:         0.4477216315        0.3086376368 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5905816197        2.4340080263       -3.3456363352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50875 E=    -119.756202802839     steps=  148 RMS= 0.64676E-02 Markov E=    -120.349646575115     t=     3078.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50876 E=    -119.881329504058     steps=  121 RMS= 0.67373E-02 Markov E=    -120.349646575115     t=     3078.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50877 E=    -120.354475027559     steps=   65 RMS= 0.60083E-02 Markov E=    -120.349646575115     t=     3078.1
guidesymopt> initial guidesym value for identity orientation=    -20.00160060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70365043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93604012     iterations=    10 aa    -0.657282       -0.827959         2.02636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11375958     iterations=    11 aa    -0.356618        -2.30585        0.888232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28415252     iterations=    15 aa     -1.33276         1.69907       -0.356829E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24946531     iterations=    17 aa    -0.778953        -1.77199        0.992150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13229896     iterations=    10 aa     0.827217         1.36139         1.24958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95498034     iterations=    11 aa      1.72201       -0.307915         2.35511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91925034     iterations=    19 aa    -0.639603       -0.745197        -1.60192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23320427     iterations=     7 aa      1.02259       -0.505474        0.248105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25721259     iterations=    10 aa     0.104566        0.770019E-01    0.653894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03611028     iterations=     9 aa    -0.717578        -2.13360        0.228791    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70365043     iterations=    13 aa     -1.03215        0.137217        -1.83702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36150443     iterations=    12 aa      1.56027        -1.02311        -2.26088    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70365043     iterations=    16 aa     -1.03441        0.149318        -1.85721    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70365043     iterations=    27 aa      1.89153         1.25729       -0.293284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14768872     iterations=    14 aa      1.20115       -0.376432        -1.99275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31474545     iterations=    11 aa     -1.54007        -1.98825        -1.32231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88090422     iterations=     9 aa     0.587970        -1.40644        -2.04942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95498034     iterations=    16 aa     -2.03138        0.917724         1.52682    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70365043     iterations=    10 aa     -1.05786        0.613453        -2.53064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94473848     iterations=     9 aa     0.788147       -0.965056         1.50824    
guidesymopt> BEST orientation guidesym value     -20.70365043     for aa     -1.057863445        0.6134532277        -2.530641758     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3544750     RMS=    0.6008277927E-02
guidesymcheck> mean and sd:         0.4721873101        0.3798104554 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9382902600        1.9382902600       -3.6366269462
guidesymcheck> mean and sd:         0.4502301365        0.3517795845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5195291719        1.5988733204       -3.3077990224
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50878 E=    -118.707531988021     steps=   88 RMS= 0.73591E-02 Markov E=    -120.354475027559     t=     3078.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50879 E=    -120.461686964412     steps=   97 RMS= 0.55539E-02 Markov E=    -120.354475027559     t=     3078.2
guidesymopt> initial guidesym value for identity orientation=    -20.04350163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30202937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26086396     iterations=     8 aa     -1.42007        -1.58686       -0.689996E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06930664     iterations=     7 aa      1.37826        0.555169        0.789943    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55919013     iterations=    11 aa      1.16177       -0.435394E-01    0.926288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30202937     iterations=     9 aa     -1.97347        0.291095        -1.15844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18264050     iterations=     7 aa     -2.22568        0.209497       -0.761161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16880735     iterations=    11 aa     -1.22174       -0.680869         1.03162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13796693     iterations=    11 aa    -0.250406        0.122955        0.123683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42965001     iterations=    20 aa      1.14159        -1.65063       -0.332452    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55919013     iterations=    18 aa      1.11206         2.31811        -1.59394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04327719     iterations=     9 aa    -0.593854        0.726660        0.787196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36047738     iterations=    13 aa     0.715682         1.37685         1.30334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20116035     iterations=     6 aa      2.05963        0.781451        0.367829E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42965001     iterations=    22 aa    -0.106245         1.25787        -1.36884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23541809     iterations=    17 aa     -2.75221       -0.611966        -2.22790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08966691     iterations=    11 aa     0.627919       -0.196277        0.220063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13796693     iterations=    16 aa    -0.294294       -0.172376E-01     1.14655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36047738     iterations=    10 aa     -1.68838       -0.369355       -0.110983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54885022     iterations=    14 aa     0.722435        -2.18659       -0.541999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54885022     iterations=    12 aa      2.38900        0.657953         1.00952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13746043     iterations=    12 aa      2.73830        -1.34921        0.547826    
guidesymopt> BEST orientation guidesym value     -20.55919013     for aa      1.161767379       -0.4353943931E-01    0.9262884771     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4616870     RMS=    0.5553949917E-02
guidesymcheck> mean and sd:         0.5607278222        0.5030831981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.7138246225        2.7138246225       -3.7231170483
guidesymcheck> mean and sd:         0.5312662819        0.4341607274 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50880 E=    -119.831264205363     steps=   87 RMS= 0.72543E-02 Markov E=    -120.461686964412     t=     3078.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50881 E=    -119.387611774101     steps=  206 RMS= 0.70915E-02 Markov E=    -120.461686964412     t=     3078.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50882 E=    -119.967961755938     steps=   64 RMS= 0.72961E-02 Markov E=    -120.461686964412     t=     3078.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50883 E=    -120.106698690803     steps=  103 RMS= 0.48106E-02 Markov E=    -120.461686964412     t=     3078.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50884 E=    -118.986238023751     steps=   77 RMS= 0.75765E-02 Markov E=    -120.461686964412     t=     3078.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50885 E=    -120.224356953978     steps=   67 RMS= 0.67609E-02 Markov E=    -120.461686964412     t=     3078.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50886 E=    -119.692871974511     steps=  125 RMS= 0.58545E-02 Markov E=    -120.461686964412     t=     3078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50887 E=    -119.436133484891     steps=   87 RMS= 0.68619E-02 Markov E=    -120.461686964412     t=     3078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50888 E=    -120.458975154408     steps=   56 RMS= 0.69897E-02 Markov E=    -120.461686964412     t=     3078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50889 E=    -118.573175324584     steps=   89 RMS= 0.74900E-02 Markov E=    -120.458975154408     t=     3078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50890 E=    -119.970899857695     steps=  111 RMS= 0.57149E-02 Markov E=    -120.458975154408     t=     3078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50891 E=    -120.114119942039     steps=   62 RMS= 0.70392E-02 Markov E=    -120.458975154408     t=     3078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50892 E=    -120.033592802784     steps=  112 RMS= 0.72761E-02 Markov E=    -120.458975154408     t=     3079.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50893 E=    -120.030334126657     steps=   66 RMS= 0.79911E-02 Markov E=    -120.458975154408     t=     3079.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50894 E=    -119.806177400930     steps=   83 RMS= 0.68031E-02 Markov E=    -120.458975154408     t=     3079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50895 E=    -120.459149933007     steps=   73 RMS= 0.75528E-02 Markov E=    -120.458975154408     t=     3079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50896 E=    -119.941264755578     steps=   69 RMS= 0.79393E-02 Markov E=    -120.459149933007     t=     3079.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50897 E=    -120.366417005485     steps=   93 RMS= 0.45426E-02 Markov E=    -120.459149933007     t=     3079.2
guidesymopt> initial guidesym value for identity orientation=    -19.97509523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72402664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72506616     iterations=    25 aa    -0.419114       -0.736295        0.918623E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51102377     iterations=    11 aa     -1.58099         1.17640        -1.32684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26145853     iterations=    14 aa     0.731370         1.06361        0.714923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24027991     iterations=    16 aa     -2.50961        -1.63755        0.252692E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76211418     iterations=     6 aa     0.875567         1.32643         2.58432    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76211418     iterations=    16 aa     -1.08337        -1.40748        -2.86721    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80711136     iterations=    14 aa      1.00362         1.01694        -2.88329    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80711136     iterations=    16 aa    -0.931970        -2.38780        -1.18584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60200487     iterations=    15 aa     -1.18894        -1.83859        0.240694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24027991     iterations=    15 aa      1.91486         2.64932       -0.110800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51102377     iterations=    10 aa     0.788665        -2.30900         2.02505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72402664     iterations=     7 aa    -0.178590       -0.843422        0.866444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72506616     iterations=    13 aa      2.26054        0.786895       -0.669470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25601528     iterations=    19 aa      2.12104        0.814360        -1.25946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23647775     iterations=    13 aa     -1.06130         1.55640       -0.142639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72506616     iterations=    14 aa      2.52255        -1.11042        -1.22798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18239996     iterations=    12 aa    -0.238625        0.830064        -2.08032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76211418     iterations=     9 aa     -1.95036        -1.29032         1.28225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31055746     iterations=     8 aa      1.12591        -1.55607       -0.781214    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76211418     iterations=    14 aa    -0.114959        -1.34416        -1.99335    
guidesymopt> BEST orientation guidesym value     -20.80711136     for aa    -0.9319702349        -2.387797349        -1.185836262     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3664170     RMS=    0.4542595565E-02
guidesymcheck> mean and sd:         0.4860708611        0.3401042312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5031479331        0.3637645359 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50898 E=    -120.179934726534     steps=   78 RMS= 0.76264E-02 Markov E=    -120.366417005485     t=     3079.3
guidesymopt> initial guidesym value for identity orientation=    -20.11970663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58153387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01638916     iterations=     9 aa    -0.598490         2.74885       -0.928991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65721877     iterations=    16 aa      1.13569        0.458277         1.60328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10167671     iterations=    20 aa      1.44823        -1.51150         1.45142    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08418161     iterations=    10 aa     -1.19642       -0.653059        -1.57526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00869113     iterations=    20 aa     -1.56560        -1.36934        0.972972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22018731     iterations=     8 aa     0.722538E-01   -0.105636        -2.08913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58153387     iterations=    14 aa      1.11009        0.119404E-02     1.42328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22018731     iterations=     8 aa     0.731621E-01   -0.104328        -2.06581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61121196     iterations=    13 aa    -0.100825         2.34249        0.796473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00869113     iterations=    19 aa    -0.945543E-01     1.85472         2.71179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34499220     iterations=     8 aa      1.16155       -0.330082        -1.58471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61121196     iterations=     9 aa     -2.03537         1.89129         1.38396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61121196     iterations=    12 aa     -1.10032        0.320244        -2.09566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98251774     iterations=     6 aa     0.323856        0.242826        0.246444    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65721877     iterations=    12 aa     0.853258       -0.665921       -0.262329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58153387     iterations=    13 aa     0.701792       -0.722916       -0.301871E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01607213     iterations=     9 aa      1.95069         1.70231        0.813376    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68129477     iterations=     9 aa      2.26060        0.579419         1.14031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22237491     iterations=    17 aa     -1.45500        -1.77597        -1.92325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61121196     iterations=     8 aa     0.876328       -0.969895         2.59999    
guidesymopt> BEST orientation guidesym value     -20.68129477     for aa      2.260596938        0.5794189613         1.140309911     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1799347     RMS=    0.7626356893E-02
guidesymcheck> mean and sd:         0.4746063005        0.3642103014 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4703460082        0.3268886537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50899 E=    -118.855632070293     steps=  106 RMS= 0.74238E-02 Markov E=    -120.179934726534     t=     3079.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50900 E=    -120.473843477107     steps=   87 RMS= 0.66852E-02 Markov E=    -120.179934726534     t=     3079.4
guidesymopt> initial guidesym value for identity orientation=    -19.70543360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49579353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79093389     iterations=    14 aa      1.07830       -0.179606        0.585895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08469837     iterations=     9 aa     0.263559         1.23062         2.17451    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57367425     iterations=     8 aa      1.32596         2.13631        -1.50550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84892098     iterations=    10 aa     -1.06060       -0.541128        0.126984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47136881     iterations=     9 aa     0.837651        0.279262       -0.722246    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86994054     iterations=    23 aa    -0.940620       -0.771175         2.54841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57367425     iterations=    16 aa     0.389136         2.24389        -1.15919    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86994054     iterations=    22 aa    -0.949498       -0.731023         2.49582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79093389     iterations=    10 aa      1.13463        0.212872         1.21092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03364016     iterations=     6 aa     -2.43768        -1.30894        0.832777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49579353     iterations=     8 aa     0.501817        0.859441        0.794343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20174935     iterations=    12 aa     0.797899         1.82041       -0.391085E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03364016     iterations=    11 aa     0.664366        0.584625         2.64546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23886433     iterations=     9 aa     -2.28360         1.86262       -0.765756E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12455292     iterations=     8 aa      1.45131        -1.41614        0.340658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89507468     iterations=    15 aa    -0.204867        0.316370         1.16636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53674720     iterations=    13 aa     -1.12347        0.544935        -2.65954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53674720     iterations=    12 aa      1.19483         1.92841        0.978063E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95032512     iterations=     7 aa     -2.02779        -1.71631       -0.115397E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23886433     iterations=    14 aa     0.177048       -0.944837E-01   -0.134068    
guidesymopt> BEST orientation guidesym value     -20.86994054     for aa    -0.9406203980       -0.7711750377         2.548412199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4738435     RMS=    0.6685161200E-02
guidesymcheck> mean and sd:         0.4426376482        0.3923350519 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.6382258477        1.6382258477       -3.4139593902
      21        2.0130021891        2.0130021891       -3.0667431674
guidesymcheck> suggest replacing atom       21 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50901 E=     -119.0458349403 steps=   57 RMS= 0.65396E-02                               t=     3079.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50902 E=     -119.3428116241 steps=   50 RMS= 0.79667E-02                               t=     3079.5
guidesymcheck> mean and sd:         0.4561324298        0.4353752827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.5583304614        4.5713326505       -2.8932485679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50903 E=    -120.198852191527     steps=   75 RMS= 0.66894E-02 Markov E=    -120.473843477107     t=     3079.6
guidesymopt> initial guidesym value for identity orientation=    -19.90352324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63546939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13597749     iterations=    13 aa     0.438924        -1.57678        0.337386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85743661     iterations=     9 aa     0.369345       -0.853998        0.480464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15872778     iterations=     7 aa     0.321957         1.58511        -1.63248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35820828     iterations=    12 aa     0.866457E-01    -2.17207         1.80183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21463883     iterations=     8 aa     0.220241        0.929301E-01    0.345964    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71962035     iterations=     9 aa    -0.415344       -0.764700        0.168952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27670090     iterations=    18 aa      3.26974       -0.195240       -0.141138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12530236     iterations=    11 aa    -0.756831       -0.912207E-01   -0.705110    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27670090     iterations=    10 aa     -1.84677         2.34579       -0.678017E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03232667     iterations=     7 aa    -0.137864E-01    0.500881        0.307356E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00522186     iterations=    10 aa      1.73215         1.17286         1.16874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13597749     iterations=     9 aa     0.917652E-03    -1.62674       -0.789090E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71962035     iterations=    10 aa     -1.09679        0.393187        -2.43621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90883425     iterations=     7 aa     0.186260E-01    -1.31491       -0.343597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19038560     iterations=     7 aa    -0.542081       -0.661967         2.14267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58411850     iterations=    13 aa     -1.96006        -1.16742         1.24772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18603673     iterations=    10 aa     -1.74154        0.264049        0.920143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90621844     iterations=     9 aa     0.270643       -0.442002         1.89806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44692166     iterations=    11 aa     -1.43449        -1.64092        0.391094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16407265     iterations=     7 aa    -0.427528        0.867941E-01    0.549060    
guidesymopt> BEST orientation guidesym value     -20.71962035     for aa     -1.096785459        0.3931872986        -2.436212901     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1988522     RMS=    0.6689382442E-02
guidesymcheck> mean and sd:         0.4919093570        0.4804387951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.2933527093        2.2933527093       -3.4083178635
guidesymcheck> mean and sd:         0.4588372748        0.4089547374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0649688963        2.2969637963       -3.7808507875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50904 E=    -118.759456969554     steps=   88 RMS= 0.59686E-02 Markov E=    -120.198852191527     t=     3079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50905 E=    -119.968919737937     steps=  118 RMS= 0.67830E-02 Markov E=    -120.198852191527     t=     3079.7
guidesymopt> initial guidesym value for identity orientation=    -20.55987414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58544737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88650291     iterations=    20 aa     -1.17515         2.15645         1.21988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58544737     iterations=    11 aa      1.75469        -2.66035        0.288366E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21931975     iterations=     9 aa      1.82392       -0.488135         2.15837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60116861     iterations=    16 aa      1.01039        0.223790E-01     1.55004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17691769     iterations=    18 aa     0.404780       -0.303040       -0.175145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58544737     iterations=     8 aa    -0.902486E-02   -0.599739E-01    -2.22211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62570243     iterations=    13 aa     0.130270        0.939701         1.22823    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88650291     iterations=    10 aa      1.31718         1.68983       -0.202078E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15061714     iterations=    14 aa    -0.545395        -2.18965        -1.86607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55769938     iterations=    13 aa      1.43893        -1.72264       -0.102600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62570243     iterations=    14 aa     0.945598        0.976415E-01    -1.24572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62570243     iterations=    14 aa     0.667125        0.582016       -0.103369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55769938     iterations=    17 aa    -0.679512        0.589596        0.121756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34919264     iterations=    18 aa     0.228091         1.75467         1.82785    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88650291     iterations=     9 aa     0.821432E-01     2.22613        0.694367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60116861     iterations=    13 aa    -0.697909        -1.00914        -2.47457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62570243     iterations=    13 aa    -0.903126        -2.10539        0.415519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27715316     iterations=    14 aa     0.413642         1.34792        -1.35174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60116861     iterations=    15 aa     -1.73912         1.41598        0.144094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58544737     iterations=    11 aa     0.287111E-01   -0.408425E-01   -0.698347    
guidesymopt> BEST orientation guidesym value     -20.88650291     for aa     -1.175149387         2.156448279         1.219878499     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9689197     RMS=    0.6782955505E-02
guidesymcheck> mean and sd:         0.5118287335        0.4693065537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.4283445082        2.4283445082       -3.2384167740
guidesymcheck> mean and sd:         0.4581866009        0.3976482381 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3571370159        2.8219822943       -3.1249562754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50906 E=    -119.230469463946     steps=   97 RMS= 0.63526E-02 Markov E=    -119.968919737937     t=     3079.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50907 E=    -119.264216824180     steps=   80 RMS= 0.78730E-02 Markov E=    -119.968919737937     t=     3079.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50908 E=    -119.060252505765     steps=   88 RMS= 0.71899E-02 Markov E=    -119.968919737937     t=     3079.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50909 E=    -117.767008599903     steps=   85 RMS= 0.76630E-02 Markov E=    -119.968919737937     t=     3080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50910 E=    -119.769784507103     steps=   74 RMS= 0.79690E-02 Markov E=    -119.968919737937     t=     3080.0
guidesymopt> initial guidesym value for identity orientation=    -20.52552382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54955945    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87560147     iterations=    13 aa     0.668787        -1.07433         2.12889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15181057     iterations=    11 aa     -1.60143        0.132394        0.207453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60952694     iterations=     9 aa     0.426305E-01    -2.40851        0.832990    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24748228     iterations=     8 aa     0.417931       -0.302210        -2.13905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15825460     iterations=     7 aa      2.59325       -0.452973         1.82911    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33572589     iterations=    16 aa      2.62135       -0.192425        -2.33229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58446470     iterations=    18 aa    -0.155072        0.978755        -1.19804    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87560147     iterations=    18 aa     -1.91530         1.82649         1.44759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32397243     iterations=     9 aa    -0.666141        -1.26272       -0.697404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30067793     iterations=    10 aa    -0.811142        -2.50264       -0.247139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73343067     iterations=    13 aa    -0.604756         2.23990       -0.491104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97532874     iterations=     9 aa     -1.49380       -0.663465        -2.54356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30166935     iterations=    18 aa      1.23906        -1.10420        -1.32701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23102051     iterations=     8 aa      1.80303        -1.66467       -0.590125    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87560147     iterations=    26 aa      1.00594       -0.984724         2.52608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60952694     iterations=    16 aa     -1.30585        -1.85100        0.199526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32397243     iterations=    16 aa    -0.401884        -1.34317       -0.375442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31986665     iterations=     8 aa     -1.55156       -0.187200         1.93658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32397243     iterations=    19 aa     0.979143E-01     1.74708        0.133725E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25301814     iterations=     8 aa     -1.10967         1.29772       -0.563049E-01
guidesymopt> BEST orientation guidesym value     -20.87560147     for aa     -1.915302791         1.826487114         1.447593734     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7697845     RMS=    0.7968986844E-02
guidesymcheck> mean and sd:         0.5186061301        0.4623430512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.2375767006        2.2375767006       -3.1951802679
guidesymcheck> mean and sd:         0.4767534504        0.4023289751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.3482659642        2.8056171280       -3.1996848732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50911 E=    -119.703461301463     steps=   56 RMS= 0.78405E-02 Markov E=    -119.769784507103     t=     3080.1
guidesymopt> initial guidesym value for identity orientation=    -20.31884063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42228576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23710159     iterations=    12 aa      2.02378       -0.412622         1.19700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21005354     iterations=     6 aa     0.596972        -1.31266       -0.508681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11626729     iterations=     7 aa    -0.853979        -1.72539       -0.191221    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86091630     iterations=    10 aa     -1.17702        0.364751E-01    -1.76573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42228576     iterations=    13 aa     -2.84932         1.01594        0.857304E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07197753     iterations=    10 aa    -0.205725        0.375818        -1.31216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15232879     iterations=    11 aa    -0.719389E-01    0.545245         2.48400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42040432     iterations=    14 aa    -0.842153       -0.532262        0.278911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21599791     iterations=     8 aa     -1.55977       -0.634583        -1.81455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36502208     iterations=    12 aa     0.282011         1.24831        0.840365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42651113     iterations=    11 aa    -0.108322        -2.36877       -0.673017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42651113     iterations=    11 aa     -1.07666       -0.339643         2.32329    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86091630     iterations=    17 aa      2.13608        0.641261       -0.753770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52237794     iterations=     9 aa      1.05258       -0.249882        -1.91911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31795644     iterations=    10 aa      1.03873        0.416578        -1.18980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36502208     iterations=    17 aa      1.10209        -1.99070         1.51440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31795644     iterations=     9 aa     0.753863E-01     1.07802        0.832163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66972933     iterations=    20 aa    -0.300410        -1.01278        -1.92945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03699413     iterations=    14 aa    -0.225125         2.58483       -0.339497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66972933     iterations=    11 aa      1.02418        0.664715         2.53648    
guidesymopt> BEST orientation guidesym value     -20.86091630     for aa     -1.177019655        0.3647507501E-01    -1.765734825     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7034613     RMS=    0.7840496841E-02
guidesymcheck> mean and sd:         0.4635899391        0.4126122027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.5330198262        2.5330198262       -3.3938941594
guidesymcheck> mean and sd:         0.5127328389        0.4742167639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.5860282992        3.0750830996       -3.1806487272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50912 E=    -119.463001185938     steps=  168 RMS= 0.69713E-02 Markov E=    -119.703461301463     t=     3080.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50913 E=    -120.177557322077     steps=   96 RMS= 0.62138E-02 Markov E=    -119.703461301463     t=     3080.2
guidesymopt> initial guidesym value for identity orientation=    -20.19779455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68072795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21061944     iterations=    10 aa     -2.03741       -0.148752        -1.03194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10353172     iterations=     7 aa      1.58463        0.439887        0.808675    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68072795     iterations=    13 aa     -2.19100         1.86332         1.24510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47830607     iterations=    14 aa      1.00491       -0.101041         1.15388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21061944     iterations=     7 aa     -1.47723        -1.20141       -0.233282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47830607     iterations=     9 aa     -1.25200       -0.990042        -3.06001    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73672736     iterations=    16 aa     0.461246        -1.15194         1.76178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10847181     iterations=    15 aa      2.06624         1.64264        0.778091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09993601     iterations=     8 aa      1.22570         1.09264         1.03494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68072795     iterations=    15 aa      2.52363       -0.282148       -0.917132    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73672736     iterations=    17 aa     0.472748        -1.15107         1.77699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47830607     iterations=    28 aa     0.984168        0.979414         2.69787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47830607     iterations=    11 aa     -1.78732         1.27433        0.121612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18281837     iterations=    15 aa      2.28571        0.391215       -0.212359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19222339     iterations=    10 aa     -1.38163        -1.76087        -1.47013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19222339     iterations=     9 aa     -1.59458       -0.569940         2.33955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31384465     iterations=     7 aa    -0.453308        0.408717         1.91183    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73672736     iterations=    13 aa     0.905303E-01     2.15038        0.679306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10763391     iterations=    11 aa     -2.72873         1.20532       -0.357698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68072795     iterations=    20 aa     0.369703       -0.917821         2.01394    
guidesymopt> BEST orientation guidesym value     -20.73672736     for aa     0.9053026909E-01     2.150383602        0.6793063413     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1775573     RMS=    0.6213770687E-02
guidesymcheck> mean and sd:         0.4724923456        0.3805261740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6888289114        1.6888289114       -3.5188000579
guidesymcheck> mean and sd:         0.4981369975        0.4992046689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.3400002148        4.4860205129       -3.3988085678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50914 E=    -119.599518588102     steps=   91 RMS= 0.75371E-02 Markov E=    -120.177557322077     t=     3080.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50915 E=    -120.238352339920     steps=   51 RMS= 0.71655E-02 Markov E=    -120.177557322077     t=     3080.4
guidesymopt> initial guidesym value for identity orientation=    -20.17210204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76419892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03845943     iterations=     9 aa     -1.83683       -0.410394         1.57321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02803025     iterations=    12 aa     0.129065        -3.03697        0.783672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63857483     iterations=    13 aa    -0.793816E-02   -0.893589         1.31551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03845943     iterations=     9 aa      1.72683        0.211922         1.49170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21725627     iterations=    15 aa    -0.939596         2.86159       -0.801112E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23239414     iterations=     8 aa      2.77167       -0.995780        0.744189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03845943     iterations=    12 aa      1.67213         1.25711         2.17664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63857483     iterations=    16 aa      1.03959       -0.790529         2.97660    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76419892     iterations=     9 aa     0.506995E-01     2.16687        0.699104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17732467     iterations=    15 aa     -3.16175       -0.123762       -0.450525E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90888343     iterations=     9 aa      1.62175         2.55465        0.592074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12743971     iterations=    19 aa     -2.57451       -0.867270        -1.91961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07489605     iterations=    10 aa     0.640399        -1.67139        -1.43608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21725627     iterations=    19 aa     -2.90906        0.823692        0.116556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14586859     iterations=    18 aa     0.983608        0.783143       -0.313826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21725627     iterations=    12 aa     -3.01986        0.321259        0.145214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45030471     iterations=    12 aa     -1.18054         1.77950       -0.457839    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76419892     iterations=    11 aa     -1.15583       -0.172851        -1.45648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35208767     iterations=     8 aa     -1.77131        0.143094       -0.607632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46170539     iterations=    13 aa     0.318480       -0.947669       -0.979804    
guidesymopt> BEST orientation guidesym value     -20.76419892     for aa      1.717379002         1.231927830       -0.4077541383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2383523     RMS=    0.7165461818E-02
guidesymcheck> mean and sd:         0.4583978410        0.3828939887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6891504355        1.6891504355       -3.5043328017
guidesymcheck> mean and sd:         0.4849379667        0.4979225318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.2608770050        4.2985220071       -3.3404832566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50916 E=    -119.402836871823     steps=  154 RMS= 0.76477E-02 Markov E=    -120.238352339920     t=     3080.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50917 E=    -120.238809321405     steps=   66 RMS= 0.67404E-02 Markov E=    -120.238352339920     t=     3080.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50918 E=    -120.238768303009     steps=   79 RMS= 0.78261E-02 Markov E=    -120.238809321405     t=     3080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50919 E=    -118.821293106122     steps=   78 RMS= 0.64661E-02 Markov E=    -120.238768303009     t=     3080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50920 E=    -120.148643912461     steps=  134 RMS= 0.79831E-02 Markov E=    -120.238768303009     t=     3080.7
guidesymopt> initial guidesym value for identity orientation=    -20.05380518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47469685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16477330     iterations=    11 aa     0.160399         2.02545        0.420551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47469685     iterations=    12 aa    -0.736378        0.471017        0.290572E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99505018     iterations=    11 aa     -1.96291       -0.226634         1.22117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91383854     iterations=    18 aa    -0.238585        -1.55640        0.233797E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12492658     iterations=     8 aa     -1.20181        0.318073        -1.76868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57520246     iterations=     9 aa     -1.02819       -0.502087        0.675879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91383854     iterations=    10 aa      1.09018        -1.35275         1.29504    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47469685     iterations=    14 aa     0.562998E-01     1.04107        -1.92486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16477330     iterations=    10 aa     -1.52822        0.493199        -2.50698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71392401     iterations=     9 aa      2.23431        -1.04086       -0.553093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15131532     iterations=    13 aa     0.388848        0.935423        -2.08974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78781701     iterations=    13 aa     0.328115       -0.467583       -0.467514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97557160     iterations=    16 aa     0.921477         1.47355        -1.06724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09947323     iterations=    18 aa      1.72666        -2.08831         1.30071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71691785     iterations=    12 aa     -1.27225        -2.31828       -0.130888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08977646     iterations=    11 aa      1.04180        -2.25896        0.130029    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47469685     iterations=    11 aa     -1.13405        -2.48610        -1.26096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11034296     iterations=     9 aa     0.775939        0.642969       -0.792856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19269999     iterations=    11 aa     0.694461       -0.538155        0.328652E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16477330     iterations=    17 aa     -1.45345         1.78214         1.30245    
guidesymopt> BEST orientation guidesym value     -20.47469685     for aa    -0.7363776701        0.4710173111        0.2905717447E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1486439     RMS=    0.7983051128E-02
guidesymcheck> mean and sd:         0.4387376184        0.2844129971 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4573857312        0.3293971450 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4908054321        2.2425165028       -3.2969410578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50921 E=    -118.981458659378     steps=  130 RMS= 0.79009E-02 Markov E=    -120.148643912461     t=     3080.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50922 E=    -119.990706236653     steps=   64 RMS= 0.60536E-02 Markov E=    -120.148643912461     t=     3080.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50923 E=    -119.852473609774     steps=  109 RMS= 0.73538E-02 Markov E=    -120.148643912461     t=     3080.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50924 E=    -119.571578012889     steps=   84 RMS= 0.75322E-02 Markov E=    -120.148643912461     t=     3081.0
guidesymopt> initial guidesym value for identity orientation=    -20.00550127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04728948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26033561     iterations=    13 aa     -1.38941        0.472974        -2.31314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53845402     iterations=     8 aa     -1.31701        0.417210       -0.640050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17429084     iterations=    14 aa      2.52556       -0.311989        0.708298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85688178     iterations=     8 aa    -0.646991         2.66816        0.142191    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.26928928     iterations=     8 aa    -0.816759        -1.76718         1.17676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26033561     iterations=    17 aa     -1.19308         2.00452         1.28347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04863820     iterations=     8 aa    -0.207949         1.16844       -0.552219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15220758     iterations=     8 aa    -0.875037        0.239683         1.12276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26033561     iterations=    13 aa    -0.663273       -0.885522       -0.139630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25396966     iterations=    11 aa      1.08674        0.897330         2.52526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26033561     iterations=    15 aa     -1.29777         1.97035         1.32672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70512428     iterations=    10 aa    -0.618697E-01    0.970248       -0.378265E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72260486     iterations=     8 aa     0.571831        0.220192        0.880105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17429084     iterations=    11 aa    -0.741141        0.244199         1.17022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17882677     iterations=    11 aa     -3.07705       -0.532154       -0.712345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26033561     iterations=     9 aa    -0.859966       -0.720006       -0.552638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04728948     iterations=    12 aa     0.398965E-01    0.295945E-01   -0.352038    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.26928928     iterations=     6 aa    -0.937575        -1.67057         1.07317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95160354     iterations=    10 aa     -1.26477       -0.633777        -1.41479    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.26969985     iterations=    17 aa     0.833211         3.02869         1.40736    
guidesymopt> BEST orientation guidesym value     -20.26969985     for aa     0.8332112743         3.028689729         1.407363983     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5715780     RMS=    0.7532241123E-02
guidesymcheck> mean and sd:         0.5070179215        0.3677659405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7486909785        1.7486909785       -3.4368382087
guidesymcheck> mean and sd:         0.5139761886        0.3907543271 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.7765781471        2.9111816156       -2.9324985115
      64        1.8466869620        3.1149541778       -3.2271619123
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50925 E=     -119.0763154550 steps=   72 RMS= 0.71240E-02                               t=     3081.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50926 E=     -119.2897283005 steps=   90 RMS= 0.75738E-02                               t=     3081.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50927 E=    -119.372439132713     steps=  185 RMS= 0.70782E-02 Markov E=    -119.571578012889     t=     3081.2
guidesymopt> initial guidesym value for identity orientation=    -20.09236587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14477725    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08590559     iterations=    14 aa    -0.269125        0.454254         2.55028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18542566     iterations=    19 aa     0.320160        0.876217        0.629831    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21787103     iterations=    13 aa    -0.996303        -2.08113        0.355491E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.21787103     iterations=     9 aa      1.06527       -0.161593        -2.29883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14477725     iterations=    17 aa     -2.00160         2.38351        0.625017E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96487262     iterations=     9 aa      1.65359        -1.74222        0.262145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94271952     iterations=     7 aa      2.75753        -1.23148       -0.622199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03861734     iterations=    17 aa      1.25905         1.61025       -0.298178E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.21787103     iterations=    14 aa     -2.57002       -0.134921E-01    -1.00712    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85401430     iterations=    12 aa     0.429479        0.369755        -1.47939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85792873     iterations=     9 aa     0.293766       -0.802863E-01     1.23010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13801212     iterations=    15 aa    -0.127108         1.11223         1.19590    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85543626     iterations=    10 aa     0.592915         1.68710        -2.38399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20500713     iterations=    16 aa     0.869110       -0.936740         2.72700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20500713     iterations=    11 aa      1.65104         1.55507       -0.680921E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06672527     iterations=    13 aa    -0.109291         1.75951        0.393899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93121530     iterations=     7 aa     -1.29874        0.657350        -1.07931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10532913     iterations=     8 aa      1.03574       -0.596355        0.357574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94271952     iterations=    10 aa     0.520578       -0.351587         3.01645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20500713     iterations=    14 aa     0.606447         2.23893        0.506893    
guidesymopt> BEST orientation guidesym value     -20.21787103     for aa    -0.9963032745        -2.081125722        0.3554909173E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3724391     RMS=    0.7078161919E-02
guidesymcheck> mean and sd:         0.5564862088        0.4314060922 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5672041484        0.4506043499 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.3624055139        4.0204395282       -2.8611678300
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50928 E=    -118.961916100149     steps=   88 RMS= 0.71182E-02 Markov E=    -119.372439132713     t=     3081.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50929 E=    -119.875303194175     steps=  193 RMS= 0.51927E-02 Markov E=    -119.372439132713     t=     3081.4
guidesymopt> initial guidesym value for identity orientation=    -19.99867212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68047955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28003814     iterations=    15 aa    -0.962546         1.75132       -0.398393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48167124     iterations=    18 aa     -2.46690        0.703047        -1.04665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32329328     iterations=     8 aa      2.38997        0.945433        0.832643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55968954     iterations=    16 aa      1.56743        -2.19495         1.58831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68047955     iterations=    15 aa    -0.232802        -2.27164       -0.935451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12842613     iterations=    10 aa     0.851333        -1.32010         2.02376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34970624     iterations=    10 aa     0.903784       -0.296672        0.776602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20194331     iterations=    17 aa     -1.26746        -1.04843        0.982160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22404242     iterations=    11 aa     -1.64064        0.968758       -0.167587    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70845032     iterations=     8 aa     -1.39589        -1.26981         2.13368    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68047955     iterations=    22 aa    -0.772995        0.666303        0.249297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55968954     iterations=    12 aa     0.993617        -2.32254         1.44946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48167124     iterations=    20 aa     0.636594        0.572844       -0.186221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30560784     iterations=     7 aa     0.912836        -1.05911         1.95441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16085220     iterations=    12 aa      2.58253         1.71743       -0.137126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48167124     iterations=     6 aa      1.62222        -2.18604         1.21716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30560784     iterations=    10 aa     -2.33256         1.14993         1.67846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05113894     iterations=    14 aa     0.327884        -1.87772         1.07941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47650485     iterations=     9 aa     -2.31551        0.393332E-01   -0.943697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26944495     iterations=    14 aa    -0.882942        -1.51218         1.08649    
guidesymopt> BEST orientation guidesym value     -20.68047955     for aa    -0.2328018058        -2.271642841       -0.9354508436     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8753032     RMS=    0.5192663626E-02
guidesymcheck> mean and sd:         0.5245285149        0.4392882018 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0279718037        2.0279718037       -3.7688628115
guidesymcheck> mean and sd:         0.4549123031        0.3215132743 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50930 E=    -119.513810575490     steps=   75 RMS= 0.70772E-02 Markov E=    -119.875303194175     t=     3081.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50931 E=    -119.536346471013     steps=  118 RMS= 0.77089E-02 Markov E=    -119.875303194175     t=     3081.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50932 E=    -120.021650070169     steps=   96 RMS= 0.75525E-02 Markov E=    -119.875303194175     t=     3081.6
guidesymopt> initial guidesym value for identity orientation=    -20.12592339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76728796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70474310     iterations=    13 aa     0.972245       -0.223967        -1.87342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28428417     iterations=     8 aa      1.30618        -1.41867       -0.641369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44522046     iterations=    17 aa    -0.150209        -2.19495         1.02305    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76728796     iterations=    23 aa    -0.703074        0.662425        0.815422E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76728796     iterations=     8 aa     -1.07095       -0.817866E-02     1.47622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28428417     iterations=     6 aa      1.51507         1.62600         1.50336    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84843924     iterations=    11 aa     -2.19024         1.83760         1.31696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31313273     iterations=    11 aa     -1.74463       -0.595625       -0.274113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51033422     iterations=    11 aa    -0.875654        -1.22213        -2.71632    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84843924     iterations=    21 aa      1.89274         1.29556       -0.276860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76728796     iterations=    13 aa      2.36141        0.404764         1.03580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41285600     iterations=    12 aa    -0.782646E-01   -0.325953        -2.57998    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37735753     iterations=     8 aa      1.71222       -0.729098         1.54374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70474310     iterations=    16 aa     -1.40770        -1.81854        0.136233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51033422     iterations=    17 aa      1.01764       -0.217657        0.787590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22688894     iterations=     5 aa     -1.38398       -0.673336       -0.784044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44522046     iterations=    12 aa      1.14208        0.177694       -0.895911    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84843924     iterations=     9 aa    -0.957908         1.04321        -3.05151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51033422     iterations=    14 aa     0.988038         1.02672         2.55541    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84843924     iterations=    13 aa     -1.03604        0.403785        -2.28065    
guidesymopt> BEST orientation guidesym value     -20.84843924     for aa    -0.9579079337         1.043214107        -3.051507027     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0216501     RMS=    0.7552459825E-02
guidesymcheck> mean and sd:         0.4785830233        0.3819964238 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6297024701        1.6297024701       -3.5123852139
      33        2.0779253605        2.0779253605       -3.7453358760
guidesymcheck> suggest replacing atom       33 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50933 E=     -118.0471679826 steps=   53 RMS= 0.63264E-02                               t=     3081.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50934 E=     -119.2923327264 steps=   77 RMS= 0.78766E-02                               t=     3081.7
guidesymcheck> mean and sd:         0.4909719512        0.3820949911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.0839792384        2.2619946669       -3.6380274132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50935 E=    -119.520006979792     steps=   85 RMS= 0.62778E-02 Markov E=    -120.021650070169     t=     3081.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50936 E=    -119.467530926650     steps=  132 RMS= 0.77094E-02 Markov E=    -120.021650070169     t=     3081.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50937 E=    -119.286058672103     steps=  128 RMS= 0.61441E-02 Markov E=    -120.021650070169     t=     3081.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50938 E=    -119.730170500322     steps=  142 RMS= 0.53924E-02 Markov E=    -120.021650070169     t=     3082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50939 E=    -118.819150753609     steps=   87 RMS= 0.68554E-02 Markov E=    -120.021650070169     t=     3082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50940 E=    -120.159647452814     steps=  118 RMS= 0.78855E-02 Markov E=    -120.021650070169     t=     3082.1
guidesymopt> initial guidesym value for identity orientation=    -19.91111170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78644948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34398689     iterations=     9 aa    -0.565806        -1.52228       -0.732371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85040883     iterations=     6 aa      1.49974         1.69594        -1.20033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16599157     iterations=    15 aa     -1.34689       -0.168131       -0.309937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16418026     iterations=     8 aa     0.419994       -0.508465        -1.12657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37452154     iterations=    14 aa      1.17510       -0.896822         2.41848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16418026     iterations=    12 aa     0.461346        0.681466         2.44029    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87331085     iterations=    20 aa     -1.98864         2.02932         1.31667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21843004     iterations=     8 aa     0.772214        -1.13217        -1.11781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37042902     iterations=    17 aa     -1.10474        -1.25336        0.363888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60881668     iterations=    17 aa    -0.126516         2.22022       -0.906311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28604829     iterations=    13 aa      2.48804        0.488582        0.518130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60881668     iterations=    15 aa     0.524844E-01    -1.16304        -1.40572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34398689     iterations=    20 aa     -1.28201         1.10246         1.15331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60881668     iterations=    11 aa    -0.258431         2.18692       -0.839851    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87331085     iterations=     9 aa     0.825733       -0.959219         2.72304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78644948     iterations=    19 aa     0.343454         1.07886        -1.76609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55943584     iterations=    12 aa     0.167530        -2.26499         1.28092    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87331085     iterations=     7 aa     0.843977       -0.955158         2.74474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40224880     iterations=    13 aa    -0.532647        -2.47156        -2.07832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34398689     iterations=     9 aa     0.604386         1.50296       -0.775773    
guidesymopt> BEST orientation guidesym value     -20.87331085     for aa     0.8257327631       -0.9592191222         2.723038742     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1596475     RMS=    0.7885455560E-02
guidesymcheck> mean and sd:         0.4722340317        0.3945622465 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.6571159570        1.6571159570       -3.6388886495
      14        1.7844744775        1.7844744775       -3.6338345745
guidesymcheck> suggest replacing atom       14 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50941 E=     -119.7391532564 steps=   84 RMS= 0.75529E-02                               t=     3082.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50942 E=     -119.0612461248 steps=  141 RMS= 0.75888E-02                               t=     3082.3
guidesymcheck> mean and sd:         0.4867148328        0.4350596574 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.4468761280        2.5221544487       -3.3698212337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50943 E=    -119.236288727309     steps=   89 RMS= 0.77360E-02 Markov E=    -120.159647452814     t=     3082.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50944 E=    -120.040625095423     steps=   88 RMS= 0.78971E-02 Markov E=    -120.159647452814     t=     3082.4
guidesymopt> initial guidesym value for identity orientation=    -20.06474419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50615387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26045709     iterations=    15 aa    -0.216779        -1.58206        -2.39950    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84862270     iterations=    18 aa    -0.898476         2.37549         1.12706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98207125     iterations=     9 aa     0.447544         1.68491        0.516202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96601087     iterations=    10 aa     -1.18354       -0.100273       -0.261270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15133504     iterations=     8 aa      1.58617       -0.860414        -1.71110    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84862270     iterations=    10 aa      1.15693       -0.914257         3.00717    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72810581     iterations=    24 aa    -0.914196        -1.36836         3.27482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50615387     iterations=    11 aa    -0.831833         1.92276       -0.525538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62749405     iterations=    14 aa    -0.237404         1.19864         1.97440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23247095     iterations=     7 aa     -1.65109         1.38054         1.49289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12860819     iterations=    17 aa     -1.52243       -0.330328         2.11822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15133504     iterations=    18 aa     -1.73964        0.243508        -1.13757    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84862270     iterations=    13 aa      2.35130        -1.04552        -1.17042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32865019     iterations=    14 aa     0.653074         1.98902         1.92530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13402142     iterations=    10 aa      2.57139       -0.971773E-01    -1.50472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32865019     iterations=    14 aa    -0.335784         1.88916        -1.96036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65069408     iterations=     8 aa     -2.60060        -1.42273        0.246031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61998419     iterations=    13 aa    -0.829251        -2.15494        0.520322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61998419     iterations=    18 aa     0.997776       -0.442875        -2.07533    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84862270     iterations=    13 aa     -1.04979        0.496066        -2.24504    
guidesymopt> BEST orientation guidesym value     -20.84862270     for aa      1.156929678       -0.9142567694         3.007170799     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0406251     RMS=    0.7897109545E-02
guidesymcheck> mean and sd:         0.4285164996        0.3522985561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8503571323        1.8503571323       -3.5677573960
guidesymcheck> mean and sd:         0.4256002820        0.3642235981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.3781261681        2.4969335174       -3.7709558609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50945 E=    -120.250924604174     steps=  184 RMS= 0.68984E-02 Markov E=    -120.040625095423     t=     3082.5
guidesymopt> initial guidesym value for identity orientation=    -19.83400165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81964347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13513826     iterations=     7 aa     -1.42112        -2.04381       -0.183190    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23156154     iterations=     8 aa     -1.44382       -0.639006        0.837559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40072710     iterations=    11 aa      2.35596        0.352824       -0.716686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04403602     iterations=    14 aa     -2.08196         2.24098        0.628675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52921002     iterations=    14 aa    -0.604884         1.28091         2.24890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13070632     iterations=    10 aa    -0.434311         1.90829        0.597267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04694047     iterations=    14 aa     -1.00533         2.39925        -1.22628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20475066     iterations=     8 aa     -1.32780       -0.266444        0.298610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26829009     iterations=    15 aa     0.577466         1.03205        0.652989E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97219787     iterations=    11 aa      1.09972       -0.102863         2.75239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11722622     iterations=     8 aa      2.16622       -0.368575         2.16806    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81964347     iterations=    10 aa    -0.955662        0.121278         1.29588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13070632     iterations=    16 aa     -1.79529        0.509228        -2.63574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95025790     iterations=     9 aa     -2.18518         1.06552         1.04890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47489343     iterations=     6 aa     -1.69483         1.27882        0.986678E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47489343     iterations=    11 aa     -2.26748       -0.711135         1.14195    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81964347     iterations=    11 aa     0.542337         1.01133        -2.27142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17358265     iterations=    11 aa     -2.66616       -0.910705       -0.611733E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81964347     iterations=    12 aa     -1.01819       -0.103944         1.71223    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81964347     iterations=    11 aa      1.65056        -1.53151        0.817257E-01
guidesymopt> BEST orientation guidesym value     -20.81964347     for aa      1.650558673        -1.531508750        0.8172572117E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2509246     RMS=    0.6898353607E-02
guidesymcheck> mean and sd:         0.4453522310        0.3744629262 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.6983881697        1.6983881697       -3.1138454510
      38        1.8941884635        1.8941884635       -3.9817504614
guidesymcheck> suggest replacing atom       38 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50946 E=     -120.0419134702 steps=   80 RMS= 0.76366E-02                               t=     3082.6
guidesymcheck> suggest replacing atom       52 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50947 E=     -119.2553065670 steps=   62 RMS= 0.67236E-02                               t=     3082.6
guidesymcheck> mean and sd:         0.4346971728        0.3276590545 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50948 E=    -119.825178357928     steps=  121 RMS= 0.79614E-02 Markov E=    -120.250924604174     t=     3082.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50949 E=    -119.890344575354     steps=  133 RMS= 0.73318E-02 Markov E=    -120.250924604174     t=     3082.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50950 E=    -119.076279903690     steps=   94 RMS= 0.74902E-02 Markov E=    -120.250924604174     t=     3082.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50951 E=    -119.002793387808     steps=  106 RMS= 0.74009E-02 Markov E=    -120.250924604174     t=     3082.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50952 E=    -120.470672495012     steps=  119 RMS= 0.70110E-02 Markov E=    -120.250924604174     t=     3082.9
guidesymopt> initial guidesym value for identity orientation=    -20.31908316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83534723    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20884370     iterations=    13 aa     -1.11230       -0.486597         2.36304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38397481     iterations=    10 aa     -1.04715        -1.21648       -0.893635    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20884370     iterations=    12 aa      1.11624        -1.92814       -0.174412    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79855754     iterations=    10 aa     0.498848         1.01706        0.646922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83534723     iterations=    10 aa    -0.248774       -0.874574        0.837527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79855754     iterations=    15 aa      1.00503        0.504294       -0.514353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69354050     iterations=     9 aa     0.330409E-01   -0.172029        -1.91351    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20884370     iterations=    29 aa      1.85904        -1.25262        0.321847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45521246     iterations=    13 aa    -0.639428        0.814396         2.07618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74091842     iterations=    11 aa      1.11029         1.94470        -1.47103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56084580     iterations=     9 aa     -2.12329        -1.26610        -1.67878    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20884370     iterations=    20 aa    -0.812166        0.470265        0.672062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74091842     iterations=    13 aa      1.78353         1.68861        -1.74461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44767676     iterations=    12 aa    -0.675949        -1.56669       -0.698009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56084580     iterations=     7 aa      2.11578       -0.450203         1.21401    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20884370     iterations=    11 aa     -2.12321        -1.81916        -1.38357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79855754     iterations=    10 aa     -2.20455        0.529040        -1.17424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45521246     iterations=    14 aa      2.41787        -1.42721         1.25490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51110925     iterations=     9 aa    -0.862982         2.15736        0.451140    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20884370     iterations=    15 aa    -0.339505        0.869475       -0.577623    
guidesymopt> BEST orientation guidesym value     -21.20884370     for aa      1.859037772        -1.252621994        0.3218466914     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4706725     RMS=    0.7010978840E-02
guidesymcheck> mean and sd:         0.3958483217        0.3125670934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6445176815        1.6445176815       -2.8912325303
guidesymcheck> mean and sd:         0.3866399101        0.2688442577 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50953 E=    -120.021505407107     steps=   59 RMS= 0.67291E-02 Markov E=    -120.470672495012     t=     3083.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50954 E=    -120.203240233620     steps=  166 RMS= 0.58376E-02 Markov E=    -120.470672495012     t=     3083.1
guidesymopt> initial guidesym value for identity orientation=    -20.21526366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86125560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38677241     iterations=    12 aa      2.38436         1.79268       -0.159137E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55229167     iterations=     6 aa     0.143006        -1.16740       -0.958539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47691613     iterations=    13 aa     0.787872        0.794592        0.228488    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91037858     iterations=    12 aa     -2.24277         1.73056         1.35687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30173872     iterations=     9 aa     -1.55059        -1.70500        0.755969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38677241     iterations=    10 aa    -0.180976        0.555005E-01    -2.01377    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07756711     iterations=    11 aa    -0.408931        -1.93754         1.57545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57661346     iterations=    13 aa    -0.881566        -2.49621       -0.919377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38677241     iterations=    13 aa     0.351356         2.99976        0.162475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05105215     iterations=    12 aa     0.123796        -1.85368         1.40837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24581981     iterations=    18 aa     -2.03476         2.02467       -0.161533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25966407     iterations=     8 aa      2.11338        0.815204         1.51019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47691613     iterations=    10 aa     -2.15771        0.498298        -1.07326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86125560     iterations=    12 aa    -0.201032E-01     2.11445        -1.17880    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91037858     iterations=    15 aa      1.58528         1.59899       -0.134006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28426957     iterations=    10 aa     0.884790        -1.71491        -1.51371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05105215     iterations=    12 aa      1.35237        0.668508       -0.361939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60025661     iterations=    19 aa      2.30059       -0.162994        0.901612    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91037858     iterations=    10 aa    -0.682499         2.35201        0.946562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86125560     iterations=    11 aa      1.50568         2.05948        -1.79801    
guidesymopt> BEST orientation guidesym value     -20.91037858     for aa    -0.6824985347         2.352007841        0.9465622663     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2032402     RMS=    0.5837596813E-02
guidesymcheck> mean and sd:         0.4544491016        0.3444328333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4877809278        1.4877809278       -3.4784557938
guidesymcheck> mean and sd:         0.4587878210        0.3411578509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50955 E=    -119.609612984878     steps=   81 RMS= 0.60435E-02 Markov E=    -120.203240233620     t=     3083.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50956 E=    -120.188494224978     steps=   63 RMS= 0.68693E-02 Markov E=    -120.203240233620     t=     3083.2
guidesymopt> initial guidesym value for identity orientation=    -20.24493613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82506543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94198374     iterations=    12 aa    -0.973156       -0.146554        -1.42635    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94198374     iterations=    19 aa    -0.439200         2.36422        0.856126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26984191     iterations=    11 aa    -0.125130       -0.438944        -1.21143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29889375     iterations=    11 aa     0.671306         2.51403       -0.815458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70506462     iterations=    23 aa    -0.440837        0.894555       -0.449730    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94198374     iterations=    19 aa    -0.445656       -0.779138        0.246623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59128591     iterations=     8 aa    -0.478538        0.559556       -0.110239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59620195     iterations=     8 aa      1.23310       -0.228807         1.29730    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94198374     iterations=    25 aa      2.05192         1.02321       -0.485070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14034647     iterations=    11 aa    -0.981714       -0.847356        0.446299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31715736     iterations=    16 aa      1.66465        0.186179        0.239251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82506543     iterations=    13 aa     0.718758       -0.763204       -0.293569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59620195     iterations=    10 aa     0.179026        -1.18479       -0.881201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34786193     iterations=     8 aa    -0.578721         1.56920        -2.07355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58913000     iterations=     7 aa    -0.711587         1.01469         2.09493    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70506462     iterations=    12 aa     -1.17144       -0.719822         2.52362    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94198374     iterations=    14 aa    -0.412378E-01   -0.948525         1.13041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33472524     iterations=     8 aa     0.418234         1.72410       -0.698828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09957018     iterations=     9 aa      1.33572        -1.52946       -0.651546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45293386     iterations=     8 aa     0.116662        -2.36564        0.936262    
guidesymopt> BEST orientation guidesym value     -20.94198374     for aa    -0.4123777496E-01   -0.9485251367         1.130405815     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1884942     RMS=    0.6869283817E-02
guidesymcheck> mean and sd:         0.4606477934        0.3411410660 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4549067534        0.3334762872 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50957 E=    -119.561558190470     steps=   71 RMS= 0.78973E-02 Markov E=    -120.188494224978     t=     3083.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50958 E=    -120.188584410422     steps=  101 RMS= 0.62106E-02 Markov E=    -120.188494224978     t=     3083.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50959 E=    -119.228127502839     steps=  113 RMS= 0.71609E-02 Markov E=    -120.188584410422     t=     3083.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50960 E=    -120.035472317310     steps=  100 RMS= 0.61644E-02 Markov E=    -120.188584410422     t=     3083.5
guidesymopt> initial guidesym value for identity orientation=    -20.25054580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63724087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31532429     iterations=    17 aa    -0.717521E-01   -0.112117        -2.27066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07185416     iterations=     8 aa     -2.25959        0.962017E-01    -1.89063    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70588761     iterations=     8 aa     0.285724         1.12791        -1.67246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21644628     iterations=     8 aa    -0.804699        -2.32015         1.09004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16520113     iterations=    16 aa      1.39462       -0.450214E-01     2.79397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40829136     iterations=    11 aa    -0.818653E-02     1.27448         1.57945    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21644628     iterations=    20 aa     0.941703        0.900672E-01   -0.164836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37466543     iterations=    15 aa     0.314428        0.236772E-01   -0.664610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63724087     iterations=    16 aa     -1.47881        -2.22771         1.79982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06072818     iterations=     7 aa     -1.49670         1.39517        -2.02063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40829136     iterations=    10 aa     -1.98659         1.41664        -1.48237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17431720     iterations=    15 aa     -1.21185       -0.275571         1.09458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37466543     iterations=    25 aa     -1.54856        -2.42132        0.250046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39566738     iterations=     9 aa     0.535277         1.06724        -1.05426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28653135     iterations=    14 aa    -0.290580        0.247372        -2.76781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21362898     iterations=    17 aa     0.544908        0.508508        0.244935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31532429     iterations=    13 aa    -0.473723E-01   -0.115056        -1.91376    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95384573     iterations=     9 aa      1.77434         1.38617       -0.263080    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95384573     iterations=     7 aa      2.15121        0.824754       -0.574856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17431720     iterations=     7 aa      1.58806         1.72878         1.46663    
guidesymopt> BEST orientation guidesym value     -20.95384573     for aa      1.774340197         1.386168999       -0.2630804945     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0354723     RMS=    0.6164390640E-02
guidesymcheck> mean and sd:         0.4358375463        0.3457004773 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4447342611        0.3520434666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5265052639        2.8123835280       -3.2676628547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50961 E=    -120.205263266667     steps=  115 RMS= 0.79660E-02 Markov E=    -120.035472317310     t=     3083.6
guidesymopt> initial guidesym value for identity orientation=    -20.22728541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61053052    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61053052     iterations=    26 aa     0.358509        -1.21499        -1.09994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41893773     iterations=     9 aa      2.46067        0.392448        0.566896    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41893773     iterations=    11 aa      2.46236        0.355514        0.554581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32710926     iterations=    13 aa     0.810661       -0.150646        -1.54684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35803212     iterations=     8 aa     -1.21658       -0.471682        -1.52946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57916077     iterations=    15 aa    -0.132755         1.00997       -0.997391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14568676     iterations=     8 aa      1.53614       -0.588367       -0.960196    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84838789     iterations=     8 aa    -0.196074       -0.925885        0.821061    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84838789     iterations=     7 aa    -0.686396       -0.616554       -0.348044    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84838789     iterations=    17 aa     -1.30629         2.19483         1.17046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31213345     iterations=    10 aa      3.16814       -0.180523       -0.987497E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57916077     iterations=    13 aa     0.480072         1.07678        -1.98185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50661572     iterations=     7 aa     0.634105        0.690846       -0.589559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48155846     iterations=    15 aa    -0.756670        -1.11767        -2.31554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49902809     iterations=    25 aa      2.57398        -1.24356         1.53620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14568676     iterations=    12 aa      1.47706        0.509694        0.128719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18933909     iterations=    18 aa     0.253459       -0.350155        0.238550    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84838789     iterations=    13 aa     -1.12682        0.499499        -2.42723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61053052     iterations=    11 aa     0.534196        -1.11137       -0.821425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36509923     iterations=     5 aa     -1.90266        -1.20319        0.391779    
guidesymopt> BEST orientation guidesym value     -20.84838789     for aa     -1.126819536        0.4994987714        -2.427233915     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2052633     RMS=    0.7966015588E-02
guidesymcheck> mean and sd:         0.4543454203        0.3611817422 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4595684347        0.3779249168 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7142822128        3.1533062602       -3.1135491811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50962 E=    -119.689531317645     steps=   71 RMS= 0.75881E-02 Markov E=    -120.205263266667     t=     3083.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50963 E=    -119.585689702132     steps=  109 RMS= 0.66427E-02 Markov E=    -120.205263266667     t=     3083.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50964 E=    -120.518668259370     steps=  151 RMS= 0.66581E-02 Markov E=    -120.205263266667     t=     3083.8
guidesymopt> initial guidesym value for identity orientation=    -19.96495233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55333541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35542839     iterations=    10 aa     0.241231        0.647118        0.277084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16595406     iterations=    15 aa    -0.990927       -0.529613         1.65715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20803244     iterations=    11 aa      1.13538       -0.883257         2.05510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44480294     iterations=     8 aa     -1.27577        -1.64584        0.174443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84914171     iterations=     7 aa      2.79249       -0.161303         1.09227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37415622     iterations=    14 aa    -0.633328       -0.540070         2.19738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10386513     iterations=     6 aa     -1.38149         2.63828       -0.235314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14813521     iterations=     9 aa    -0.396677        -1.61614       -0.402222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20904156     iterations=    13 aa     -1.08503        -1.25654        -1.46028    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72904155     iterations=    10 aa     0.414245        -1.01259         1.91108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96632992     iterations=    12 aa      1.01455         1.24206        0.982532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01703467     iterations=     8 aa      1.47207         1.11219        0.287373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55333541     iterations=     7 aa    -0.710771        -1.34569        -2.37294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20803244     iterations=     9 aa      1.90133        0.992740        -1.00855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44480294     iterations=     9 aa    -0.782476        -1.96948        0.513168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96236302     iterations=     8 aa    -0.735228E-01    0.297945        -2.12143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20904156     iterations=    12 aa      2.11502        0.710552         2.44874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01703467     iterations=     8 aa    -0.764478        -1.12723        0.904261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14674082     iterations=     7 aa     -1.45666        0.292077         2.16921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54432793     iterations=    19 aa      1.16656        -1.94928       -0.112233    
guidesymopt> BEST orientation guidesym value     -20.72904155     for aa     0.4142449233        -1.012590465         1.911078268     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5186683     RMS=    0.6658099436E-02
guidesymcheck> mean and sd:         0.4674550229        0.3815840874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6400676881        1.6400676881       -3.5745617210
guidesymcheck> mean and sd:         0.4714301014        0.3736389367 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50965 E=    -119.550985416928     steps=  105 RMS= 0.77026E-02 Markov E=    -120.518668259370     t=     3083.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50966 E=    -119.167185527535     steps=   93 RMS= 0.76319E-02 Markov E=    -120.518668259370     t=     3084.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50967 E=    -120.417159552188     steps=  109 RMS= 0.76076E-02 Markov E=    -120.518668259370     t=     3084.0
guidesymopt> initial guidesym value for identity orientation=    -20.15363770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47973948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58323064     iterations=    16 aa    -0.863882         2.35766         1.09504    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13498669     iterations=     7 aa    -0.846171        -1.37245       -0.635738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52829805     iterations=     8 aa     0.446721E-01   -0.429739         2.25009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24771026     iterations=    10 aa     0.650666         1.29862       -0.902777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29833891     iterations=    11 aa      1.63838        0.573251         2.12575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13498669     iterations=     7 aa    -0.420222         1.54593        0.642450    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59147643     iterations=    15 aa     0.497596E-01    -1.08790        -1.52523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58323064     iterations=    14 aa     0.397756        -1.04049         2.04114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43336683     iterations=    10 aa      2.22506         1.48822         1.01989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39098623     iterations=    10 aa    -0.646455        -1.99465        0.594358    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59147643     iterations=    11 aa    -0.872023        -1.14615        -2.71559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27053783     iterations=    12 aa      1.20293         1.05312         1.72745    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59147643     iterations=    11 aa      1.06750        0.902990E-01     1.41180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39098623     iterations=    18 aa    -0.487472         1.26896         2.03732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58323064     iterations=    21 aa      2.41079       -0.203770       -0.933060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58323064     iterations=    12 aa    -0.895289       -0.306320       -0.915111    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59147643     iterations=    17 aa      1.08335        0.223014         1.62416    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00528441     iterations=    11 aa      1.76195        -1.19485        0.258988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52829805     iterations=     7 aa    -0.225541       -0.270179        0.672298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13498669     iterations=     8 aa     0.938976         1.31377       -0.743404    
guidesymopt> BEST orientation guidesym value     -21.00528441     for aa      1.761949361        -1.194852618        0.2589880103     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4171596     RMS=    0.7607605055E-02
guidesymcheck> mean and sd:         0.4488731304        0.3326161806 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4234260178        0.3067563331 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50968 E=    -120.441984749641     steps=   94 RMS= 0.77384E-02 Markov E=    -120.417159552188     t=     3084.1
guidesymopt> initial guidesym value for identity orientation=    -19.95863939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41765815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93462271     iterations=     6 aa     0.154757        -2.07257         1.98026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27001520     iterations=    13 aa     -1.42311        -1.53587        -1.02310    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41765815     iterations=    14 aa    -0.430396        -1.24300        -1.64791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24476140     iterations=     8 aa      2.65449        -1.46272       -0.268963    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41765815     iterations=     7 aa     -1.55059         1.28182        0.347733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11095754     iterations=     7 aa    -0.369138         2.28942         1.67601    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44922827     iterations=    10 aa     0.756500        0.803542        0.136693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41765815     iterations=    11 aa     0.627161         2.09760        -1.10701    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82557040     iterations=    13 aa     -1.10758        0.363302E-01     1.39329    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82557040     iterations=    18 aa    -0.998295        0.320513        0.893524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02507974     iterations=    19 aa      2.35920       -0.773442       -0.294263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27001520     iterations=    19 aa      2.10971       -0.832723         1.41225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82557040     iterations=    11 aa     -1.17349       -0.435495         2.07293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41765815     iterations=     7 aa     -2.01083        0.606432        0.840978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30364509     iterations=     8 aa     0.207753         1.09611         2.03409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50698274     iterations=     7 aa     -1.56886         1.90717       -0.268407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33088496     iterations=     9 aa     0.669592       -0.550065       -0.767973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41765815     iterations=    10 aa     -1.79438        0.979891        0.588383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50310140     iterations=     9 aa      1.12485        0.183858        -1.43793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41765815     iterations=     7 aa     0.241841E-01    -1.20882        -1.04021    
guidesymopt> BEST orientation guidesym value     -20.82557040     for aa     -1.107579429        0.3633022865E-01     1.393285299     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4419847     RMS=    0.7738396602E-02
guidesymcheck> mean and sd:         0.4180619667        0.2849367127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3031833261        1.3031833261       -2.8804415478
guidesymcheck> mean and sd:         0.4515454094        0.3340312863 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4817411524        2.0666447984       -3.3767261739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50969 E=    -120.496651806602     steps=  142 RMS= 0.79867E-02 Markov E=    -120.441984749641     t=     3084.2
guidesymopt> initial guidesym value for identity orientation=    -20.20277898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36138715    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90073129     iterations=    11 aa     0.204848        -2.26786       -0.758677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02167165     iterations=    10 aa     0.201553         2.27782         2.08555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10401744     iterations=    16 aa     -1.56265       -0.949691        -1.42697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36401118     iterations=     8 aa    -0.520165         1.05828       -0.130173E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17814782     iterations=     6 aa      1.37414        -1.90340        -1.69775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52080761     iterations=     7 aa    -0.388819        -1.18036        -1.66065    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41651588     iterations=    11 aa      2.15858        -1.39890        -1.25624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37990083     iterations=    10 aa    -0.102274E-01    -2.24422        0.776483    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90073129     iterations=    10 aa      1.97507         1.96556         1.47136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41651588     iterations=    14 aa    -0.207070         2.40422         1.02110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41651588     iterations=     8 aa     -1.00525        0.797126        -2.44478    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90073129     iterations=    15 aa     -1.07341       -0.930145         2.68504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13943373     iterations=     7 aa    -0.246084         2.25315        0.159555    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90073129     iterations=    20 aa      1.41292        -1.64807       -0.734451E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38599971     iterations=    12 aa    -0.727786        0.962728         1.10627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37990083     iterations=     8 aa    -0.656928         1.09853         2.19139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37990083     iterations=    12 aa    -0.677352        -2.05911        0.428381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36138715     iterations=     7 aa      1.59246        -2.03127         1.06910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02167165     iterations=     9 aa     -1.28168        0.853983       -0.859152    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90073129     iterations=    14 aa      1.11589        -1.87566       -0.269651    
guidesymopt> BEST orientation guidesym value     -20.90073129     for aa     0.2048475929        -2.267863701       -0.7586767754     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4966518     RMS=    0.7986733676E-02
guidesymcheck> mean and sd:         0.4363258595        0.3524140225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.1111350263        2.1111350263       -3.9023589517
guidesymcheck> mean and sd:         0.4486573774        0.3720401241 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9870626761        1.9957457153       -2.5462354732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50970 E=    -119.538740580777     steps=  116 RMS= 0.68287E-02 Markov E=    -120.496651806602     t=     3084.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50971 E=    -120.313912901930     steps=   98 RMS= 0.54960E-02 Markov E=    -120.496651806602     t=     3084.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50972 E=    -120.917294196054     steps=   85 RMS= 0.63979E-02 Markov E=    -120.496651806602     t=     3084.4
guidesymopt> initial guidesym value for identity orientation=    -20.14277794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59555001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54404826     iterations=    13 aa    -0.611513        -1.13753        -1.99715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12347822     iterations=    12 aa     -1.21536         1.52075         2.16948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26541367     iterations=     8 aa     -2.13424         1.22591         2.04371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45370830     iterations=    10 aa     0.392350        0.676742        0.337776E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37434585     iterations=    12 aa     0.434315         2.70015       -0.742668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33063244     iterations=     9 aa     -1.83056        0.272435       -0.265641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32556215     iterations=     9 aa      2.39666        0.352961        0.539366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28469798     iterations=     8 aa     -1.20572       -0.352892         1.45495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37434585     iterations=    21 aa     -2.24443         1.18591        0.165177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37199872     iterations=     7 aa      1.49775        -1.53364        0.919039    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74946676     iterations=    11 aa     -1.01576        0.150105         1.25274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00155572     iterations=     9 aa     0.258207        -1.61460        0.359568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95067656     iterations=     8 aa    -0.571825       -0.801975        -1.06918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13477836     iterations=     8 aa     0.660848        0.331380        -2.75134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59555001     iterations=    24 aa    -0.623686         2.19526       -0.381625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28469798     iterations=     8 aa      1.02897         2.61891         1.76092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30500832     iterations=    11 aa    -0.231079        0.113860E-01    -2.64350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47700339     iterations=    10 aa     -1.54037         2.45403         1.24626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26541367     iterations=     6 aa     -1.02495       -0.953639       -0.424874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00155572     iterations=     8 aa      2.08538        0.116897E-01    -2.19033    
guidesymopt> BEST orientation guidesym value     -20.74946676     for aa     -1.015759210        0.1501053672         1.252735327     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9172942     RMS=    0.6397884183E-02
guidesymcheck> mean and sd:         0.4709058642        0.3897746861 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7392767410        1.7392767410       -3.4456988728
guidesymcheck> mean and sd:         0.4865926283        0.4150597573 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.9647904158        2.1767591470       -3.8637982040
      14        2.1586587948        2.3315052208       -3.5483198422
guidesymcheck> suggest replacing atom       14 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50973 E=     -120.6848520750 steps=   69 RMS= 0.44472E-02                               t=     3084.5
guidesymcheck> suggest replacing atom        3 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50974 E=     -118.4088104728 steps=   80 RMS= 0.76139E-02                               t=     3084.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50975 E=    -119.530123320628     steps=  150 RMS= 0.59637E-02 Markov E=    -120.917294196054     t=     3084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50976 E=    -119.721414697254     steps=  130 RMS= 0.77869E-02 Markov E=    -120.917294196054     t=     3084.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50977 E=    -120.084200935940     steps=  234 RMS= 0.58007E-02 Markov E=    -120.917294196054     t=     3084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50978 E=    -120.906131748630     steps=   57 RMS= 0.77265E-02 Markov E=    -120.917294196054     t=     3084.9
guidesymopt> initial guidesym value for identity orientation=    -20.07197305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75655363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51037009     iterations=     8 aa     0.348471        -2.53556         1.05450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31969986     iterations=    16 aa     0.440067        -1.56117         1.35059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75655363     iterations=    17 aa      2.13430       -0.750017        0.522491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61257861     iterations=    22 aa    -0.163570        -1.00561        -1.49124    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75655363     iterations=    12 aa      2.27947       -0.366130        0.707701    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75655363     iterations=    19 aa      2.39265        0.246894        0.960068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00440873     iterations=    15 aa    -0.482696E-01    -2.85368        -1.68722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43660891     iterations=     7 aa    -0.710148       -0.364087       -0.723441E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54773716     iterations=    10 aa     0.311590         2.27573        0.782315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26741790     iterations=    21 aa     0.963013       -0.463022        -1.02553    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40708682     iterations=     9 aa     0.826571         1.35938         1.72820    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75655363     iterations=    12 aa    -0.914550        0.312005        0.900502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31969986     iterations=    14 aa    -0.303518        -1.46159        0.595094    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75655363     iterations=    10 aa      2.40142        0.481488         1.04401    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75655363     iterations=    17 aa    -0.676527        -2.36417        -1.06107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28369772     iterations=     9 aa    -0.128020       -0.128022        -1.03346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05025005     iterations=     8 aa     0.551671         2.02606        0.123761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61257861     iterations=    13 aa      1.11269        0.278610         2.13680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26741790     iterations=    11 aa     0.723440E-01     1.39984         2.48018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51037009     iterations=    20 aa     0.937304       -0.219347        -1.54016    
guidesymopt> BEST orientation guidesym value     -20.75655363     for aa      2.134302419       -0.7500170208        0.5224914950     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9061317     RMS=    0.7726471497E-02
guidesymcheck> mean and sd:         0.4554764335        0.3421163024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.9912135626        1.9912135626       -3.8958783104
guidesymcheck> mean and sd:         0.4846363282        0.3996884756 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.8123250608        2.5287554174       -3.3952352221
      22        1.9066392189        2.6395392065       -3.5497880872
guidesymcheck> suggest replacing atom       22 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50979 E=     -119.7605840553 steps=   56 RMS= 0.63685E-02                               t=     3084.9
guidesymcheck> suggest replacing atom       37 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50980 E=     -120.2264833337 steps=   61 RMS= 0.69312E-02                               t=     3085.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50981 E=    -119.713328408533     steps=   95 RMS= 0.65140E-02 Markov E=    -120.906131748630     t=     3085.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50982 E=    -120.906923788945     steps=   73 RMS= 0.56828E-02 Markov E=    -120.906131748630     t=     3085.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50983 E=    -119.527303478243     steps=  125 RMS= 0.54442E-02 Markov E=    -120.906923788945     t=     3085.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50984 E=    -120.916650437938     steps=  104 RMS= 0.70709E-02 Markov E=    -120.906923788945     t=     3085.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.21331710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79960670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69369337     iterations=    13 aa    -0.145150E-01     1.03483         1.81570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57821173     iterations=     9 aa    -0.900262       -0.365869       -0.476348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69369337     iterations=     9 aa      1.44023        -2.39252         1.32114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18629299     iterations=     7 aa    -0.580061        -1.18484         2.12403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37077380     iterations=    10 aa     -1.59558        0.174719        -1.81515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20992720     iterations=    12 aa     -1.20283        0.590127         1.84773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57821173     iterations=    11 aa     -1.02153       -0.246750E-01    -1.13884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02883895     iterations=    12 aa     -2.40599        0.949897         1.01175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12505961     iterations=    12 aa    -0.264595        -1.75311        0.870069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37808499     iterations=    12 aa      1.16928         1.89923        -1.46108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57821173     iterations=    16 aa      1.56966        -2.35899        -1.47570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39324566     iterations=    13 aa    -0.566053         2.18708         2.52210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33318911     iterations=     8 aa     -1.25342         2.17203        -1.27279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18629299     iterations=    14 aa    -0.524586        -1.24366         2.21746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33632257     iterations=    15 aa     -3.26138        -1.29197        -1.09609    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20992720     iterations=     7 aa     0.737880E-01    -2.01447       -0.283217E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39324566     iterations=     9 aa     -1.50860       -0.856964        0.634671    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84482728     iterations=    19 aa      1.15777         2.23187        -1.09661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18629299     iterations=     7 aa      1.02593        -2.11507        -1.17033    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84482728     iterations=    12 aa     0.265139       -0.886355       -0.620353    
guidesymopt> BEST orientation guidesym value     -20.84482728     for aa     0.2651389312       -0.8863554629       -0.6203534835     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9166504     RMS=    0.7070921239E-02
guidesymcheck> mean and sd:         0.4755533276        0.3778680294 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9727498966        1.9727498966       -2.8289039679
guidesymcheck> mean and sd:         0.4747349069        0.3463772124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50985 E=    -121.099515088578     steps=   67 RMS= 0.66217E-02 Markov E=    -120.916650437938     t=     3085.3
guidesymopt> initial guidesym value for identity orientation=    -20.35716357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50376425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43430126     iterations=     9 aa     -2.28126       -0.886940       -0.699116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77864869     iterations=    12 aa      1.87024        -1.08541        0.237523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13970247     iterations=     8 aa    -0.134754       -0.490652        0.458371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50376425     iterations=     8 aa     0.119103       -0.493474E-02     3.10602    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23921694     iterations=    10 aa     -1.78647        0.140429        -1.15176    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77864869     iterations=     8 aa    -0.677831        0.721386       -0.156718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51206690     iterations=    10 aa     -2.53609        0.241999        0.468138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45136157     iterations=    11 aa     -1.08214         1.84572        -1.46828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51206690     iterations=     8 aa     -2.58518       -0.214534        0.601195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64404127     iterations=     9 aa      2.25729        0.151920       -0.637311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51304135     iterations=    12 aa      1.13307        -1.16435        -1.41966    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77864869     iterations=    14 aa    -0.729955        0.666950       -0.169711E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45595858     iterations=     7 aa      1.13702         2.02280         1.24159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00454073     iterations=    15 aa     -1.18147         2.06088       -0.936253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25177537     iterations=    10 aa      1.09855        -1.05526       -0.747912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43430126     iterations=    11 aa     -1.86756        -1.46362       -0.429059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19460553     iterations=    10 aa     0.247110        -1.68358        0.590190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56862699     iterations=     7 aa      1.55678        -2.30442         1.43799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38729183     iterations=    13 aa    -0.963212        -1.68300       -0.947801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51206690     iterations=    13 aa     -2.48539        0.466842        0.397032    
guidesymopt> BEST orientation guidesym value     -20.77864869     for aa    -0.7299552558        0.6669500858       -0.1697110409E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0995151     RMS=    0.6621680467E-02
guidesymcheck> mean and sd:         0.5090564094        0.3700434125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7511657868        1.7511657868       -3.3936677323
guidesymcheck> mean and sd:         0.4900758988        0.3664501018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8728673409        2.3843326876       -3.5591074093
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50986 E=    -119.655971766244     steps=  110 RMS= 0.68080E-02 Markov E=    -121.099515088578     t=     3085.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50987 E=    -121.099263217854     steps=   64 RMS= 0.63155E-02 Markov E=    -121.099515088578     t=     3085.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50988 E=    -120.702288885155     steps=  109 RMS= 0.62403E-02 Markov E=    -121.099263217854     t=     3085.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50989 E=    -119.295050474141     steps=  107 RMS= 0.69339E-02 Markov E=    -121.099263217854     t=     3085.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50990 E=    -120.468168142963     steps=   90 RMS= 0.56074E-02 Markov E=    -121.099263217854     t=     3085.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50991 E=    -120.644634372803     steps=   53 RMS= 0.70412E-02 Markov E=    -121.099263217854     t=     3085.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50992 E=    -120.442570626836     steps=   74 RMS= 0.78235E-02 Markov E=    -121.099263217854     t=     3085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50993 E=    -121.097506410024     steps=   70 RMS= 0.79181E-02 Markov E=    -121.099263217854     t=     3085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50994 E=    -119.302557166778     steps=   96 RMS= 0.77147E-02 Markov E=    -121.097506410024     t=     3085.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50995 E=    -120.463299074831     steps=   65 RMS= 0.78636E-02 Markov E=    -121.097506410024     t=     3085.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      50996 E=    -121.148882493542     steps=  111 RMS= 0.63391E-02 Markov E=    -121.097506410024     t=     3085.9
guidesymopt> initial guidesym value for identity orientation=    -20.11031012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63557429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42552014     iterations=    19 aa    -0.885125       -0.231741         1.49506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51079984     iterations=    11 aa     -1.56990        -1.61054        0.111649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48869906     iterations=    12 aa    -0.174346E-03    -1.11408         1.22839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15350384     iterations=     8 aa      1.83958         1.04205        -1.62125    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82373174     iterations=    10 aa    -0.375779         2.27144       -0.483072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63557429     iterations=    11 aa     0.990769        -1.98810       -0.299042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45151343     iterations=    12 aa     -1.31040        -2.04642        0.469050E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44618826     iterations=    13 aa     -1.52501       -0.816682        0.648001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63557429     iterations=    10 aa      2.17173       -0.665541        0.592380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12463526     iterations=    11 aa     0.570866         1.91932        -1.28313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63557429     iterations=    15 aa      2.40462        0.360099         1.02665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57353818     iterations=    10 aa    -0.208602         1.32052       -0.192287E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83277654     iterations=    10 aa      2.12058       -0.242338        0.664573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16887345     iterations=    14 aa      1.30289         2.71970        0.101097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35343372     iterations=    14 aa     0.139430       -0.664453        -1.60274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82373174     iterations=    14 aa     -1.09244         1.97696       -0.125370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06566970     iterations=    18 aa     -1.54741       -0.957137        -1.25039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44618826     iterations=     8 aa      1.26196        0.833922        0.854867    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83277654     iterations=    15 aa     0.265683         1.28283        -1.96697    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83277654     iterations=    21 aa     -1.08677        -1.01261         2.45499    
guidesymopt> BEST orientation guidesym value     -20.83277654     for aa     0.2656831202         1.282834727        -1.966972998     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1488825     RMS=    0.6339055325E-02
guidesymcheck> mean and sd:         0.4873118019        0.4360275022 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.9567292686        1.9567292686       -3.4924332270
      40        2.4503208836        2.4503208836       -3.7346842423
guidesymcheck> suggest replacing atom       40 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50997 E=     -120.0392988490 steps=   46 RMS= 0.75954E-02                               t=     3085.9
guidesymcheck> suggest replacing atom       14 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50998 E=     -120.2750124374 steps=   63 RMS= 0.78179E-02                               t=     3086.0
guidesymcheck> mean and sd:         0.4698696705        0.3921251660 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7627642466        2.7688363226       -3.6449474034
      14        2.1599081362        4.1166374048       -2.1123253390
guidesymcheck> suggest replacing atom       14 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      50999 E=     -119.9276311119 steps=   88 RMS= 0.69377E-02                               t=     3086.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51000 E=     -121.2528192408 steps=   90 RMS= 0.53585E-02                               t=     3086.1
guidesymcheck> new minimum improves the energy from     -121.1488825     to     -121.2528192    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51001 E=    -121.251489277234     steps=   69 RMS= 0.67649E-02 Markov E=    -121.252819240786     t=     3086.1
guidesymopt> initial guidesym value for identity orientation=    -20.20083800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59048942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41062918     iterations=    13 aa     0.303662         2.55069        -2.26593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35274835     iterations=     9 aa      1.40766        -1.24622         1.47080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88219452     iterations=    18 aa     -1.71282       -0.150466       -0.840743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35274835     iterations=    12 aa      2.19759       -0.465726         2.08622    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89366104     iterations=    11 aa     0.346050        -2.17813       -0.900719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53543753     iterations=    21 aa      2.29183         1.64181        -1.37681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59048942     iterations=    18 aa     0.790623        0.503757       -0.233870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53565965     iterations=     8 aa     -1.06084        0.132335        -1.30329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53565965     iterations=     8 aa      2.14430        -1.15105        -1.15565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69774013     iterations=    14 aa     0.486442        -2.31213       -0.693196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35274835     iterations=    23 aa     0.463007         1.43074       -0.257354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97692013     iterations=     9 aa     -1.46711         1.06905        0.222900E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53543753     iterations=     9 aa    -0.293017       -0.993815        -1.66666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84307169     iterations=     6 aa    -0.324381       -0.456479       -0.323718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59048942     iterations=    17 aa      2.56966        -1.67802         1.48095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14751429     iterations=     8 aa     -1.91131        -2.27280       -0.293116    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89366104     iterations=    25 aa    -0.920207        -1.39269         2.80421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53543753     iterations=    17 aa      1.25367         2.19970        -1.12089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53543753     iterations=     9 aa     0.223385       -0.901628       -0.694971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35274835     iterations=    13 aa     0.244389         1.47840       -0.172521E-01
guidesymopt> BEST orientation guidesym value     -20.89366104     for aa     0.3460496843        -2.178131546       -0.9007188532     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2514893     RMS=    0.6764881710E-02
guidesymcheck> mean and sd:         0.4462243447        0.4187617172 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.8229472519        1.8229472519       -3.2470994307
       3        2.1123833157        2.1123833157       -3.8547582856
guidesymcheck> suggest replacing atom        3 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51002 E=     -120.4226881862 steps=   93 RMS= 0.79989E-02                               t=     3086.2
guidesymcheck> suggest replacing atom       37 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51003 E=     -120.9901356096 steps=   69 RMS= 0.63454E-02                               t=     3086.3
guidesymcheck> mean and sd:         0.4210368368        0.3803667004 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.6368117631        3.7491950788       -3.8398684387
      40        1.8087707420        3.2072576920       -3.7491703622
guidesymcheck> suggest replacing atom       40 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51004 E=     -120.0355226508 steps=   49 RMS= 0.40246E-02                               t=     3086.3
guidesymcheck> suggest replacing atom        3 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51005 E=     -119.5586866165 steps=   53 RMS= 0.74367E-02                               t=     3086.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51006 E=    -118.690316524736     steps=   99 RMS= 0.75079E-02 Markov E=    -121.251489277234     t=     3086.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51007 E=    -120.216607756958     steps=   66 RMS= 0.70780E-02 Markov E=    -121.251489277234     t=     3086.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51008 E=    -121.512915857599     steps=   81 RMS= 0.59354E-02 Markov E=    -121.251489277234     t=     3086.5
guidesymopt> initial guidesym value for identity orientation=    -20.13598424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26580643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28310991     iterations=     9 aa     0.180305        -2.30641         2.09136    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35798757     iterations=    12 aa    -0.962336        -2.14077        0.118258    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47507652     iterations=    15 aa     -1.50387        -1.63587        0.120933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78904701     iterations=     9 aa     -1.77092        0.929985        -1.67496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90447517     iterations=    11 aa     0.379745       -0.658829        -2.13849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94699395     iterations=     9 aa     0.922470        -2.73253       -0.512240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16974651     iterations=    11 aa    -0.580236         1.17510        0.549655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84367470     iterations=    12 aa     -1.93852         2.06121        0.797324    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48252091     iterations=     8 aa      2.23471       -0.214613       -0.789020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29054057     iterations=    10 aa      1.19325        -2.55320         1.04710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85423565     iterations=     8 aa     -1.54768         1.48704       -0.677832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30268120     iterations=     8 aa      1.37801         1.38820       -0.298240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26580643     iterations=    13 aa    -0.455241E-01   -0.118860         1.05013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47507652     iterations=    20 aa      1.03959       -0.276713        -1.79567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47507652     iterations=    15 aa     0.548107        -2.42688         1.08739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26580643     iterations=     8 aa    -0.131142        0.106920        -2.72210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09940510     iterations=     9 aa     -1.36776         2.24285       -0.462314E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53895023     iterations=    24 aa     -1.20413         1.94416       -0.160189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24036701     iterations=    16 aa    -0.494951        -2.19288         1.97551    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86249635     iterations=    17 aa     -1.18277       -0.835400E-01     1.29779    
guidesymopt> BEST orientation guidesym value     -20.86249635     for aa     -1.182765766       -0.8353997338E-01     1.297793943     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5129159     RMS=    0.5935433092E-02
guidesymcheck> mean and sd:         0.4253014536        0.3619441610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6286445581        1.6286445581       -3.8528697761
guidesymcheck> mean and sd:         0.4670073354        0.4199644768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0483081610        3.6769527191       -3.8528697761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51009 E=    -121.248060804302     steps=   57 RMS= 0.73051E-02 Markov E=    -121.512915857599     t=     3086.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51010 E=    -120.075163634279     steps=   83 RMS= 0.72190E-02 Markov E=    -121.512915857599     t=     3086.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51011 E=    -120.011429074227     steps=   87 RMS= 0.64428E-02 Markov E=    -121.512915857599     t=     3086.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51012 E=    -119.872779070344     steps=  106 RMS= 0.78381E-02 Markov E=    -121.512915857599     t=     3086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51013 E=    -121.512352288357     steps=   56 RMS= 0.75126E-02 Markov E=    -121.512915857599     t=     3086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51014 E=    -121.512595742443     steps=   56 RMS= 0.61242E-02 Markov E=    -121.512352288357     t=     3086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51015 E=    -120.961824628686     steps=   77 RMS= 0.71483E-02 Markov E=    -121.512595742443     t=     3086.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51016 E=    -120.624621746995     steps=   68 RMS= 0.58284E-02 Markov E=    -121.512595742443     t=     3086.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51017 E=    -120.322249094528     steps=  156 RMS= 0.79799E-02 Markov E=    -121.512595742443     t=     3086.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51018 E=    -121.512308741945     steps=   60 RMS= 0.64569E-02 Markov E=    -121.512595742443     t=     3087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51019 E=    -121.512171242822     steps=   58 RMS= 0.76057E-02 Markov E=    -121.512308741945     t=     3087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51020 E=    -120.621915259383     steps=   78 RMS= 0.66241E-02 Markov E=    -121.512171242822     t=     3087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51021 E=    -121.513073921997     steps=  101 RMS= 0.55788E-02 Markov E=    -121.512171242822     t=     3087.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51022 E=    -120.699907737779     steps=   78 RMS= 0.74276E-02 Markov E=    -121.513073921997     t=     3087.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51023 E=    -121.512291530162     steps=   93 RMS= 0.64383E-02 Markov E=    -121.513073921997     t=     3087.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51024 E=    -121.513333369980     steps=  104 RMS= 0.34824E-02 Markov E=    -121.512291530162     t=     3087.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51025 E=    -120.559415030465     steps=   75 RMS= 0.43631E-02 Markov E=    -121.513333369980     t=     3087.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51026 E=    -118.916748399300     steps=  126 RMS= 0.73860E-02 Markov E=    -121.513333369980     t=     3087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51027 E=    -121.347089951606     steps=   99 RMS= 0.38566E-02 Markov E=    -121.513333369980     t=     3087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51028 E=    -119.926472637572     steps=   64 RMS= 0.76423E-02 Markov E=    -121.513333369980     t=     3087.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51029 E=    -121.512558909528     steps=   59 RMS= 0.76303E-02 Markov E=    -121.513333369980     t=     3087.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51030 E=    -119.988227477475     steps=  105 RMS= 0.64476E-02 Markov E=    -121.512558909528     t=     3087.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51031 E=    -121.434897435156     steps=   65 RMS= 0.71265E-02 Markov E=    -121.512558909528     t=     3087.6
guidesymopt> initial guidesym value for identity orientation=    -20.04699223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29601795    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47405467     iterations=    16 aa     0.949684        0.263631E-01     1.70457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35594608     iterations=    11 aa    -0.313360        -2.30347        0.776038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18335659     iterations=    11 aa     -1.67093        0.204917       -0.283699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44448121     iterations=    12 aa     -1.07954        0.624164        -1.99065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18970889     iterations=    10 aa     0.472716E-02     2.18723         2.38713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95774986     iterations=     5 aa      1.99029        0.342924E-01   -0.327287E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15373226     iterations=     8 aa      1.92565        -2.43332       -0.195700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18970889     iterations=     8 aa    -0.549614         1.95965        -1.75392    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77678851     iterations=    16 aa     -1.11479       -0.904170         2.40960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44448121     iterations=     8 aa     -1.02429       -0.215748       -0.691824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47405467     iterations=    16 aa     -2.50972       -0.764685         1.06847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38556930     iterations=    12 aa      1.02359        -1.46134         1.14278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47405467     iterations=    15 aa     -2.41750        0.310251        0.736709    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77678851     iterations=    10 aa    -0.992126        0.408151        0.548945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44448121     iterations=     9 aa     0.121570        -1.22730         1.93821    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77678851     iterations=    12 aa     -2.02057        -1.95390        -1.63287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18335659     iterations=    14 aa      1.04990         1.21005         1.26383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18970889     iterations=    16 aa      1.42238        0.535618        0.689042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35594608     iterations=    11 aa     -2.13097         1.55085        -1.29738    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47405467     iterations=     9 aa     0.500235       -0.662502       -0.759314E-01
guidesymopt> BEST orientation guidesym value     -20.77678851     for aa    -0.9921263451        0.4081507512        0.5489445896     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4348974     RMS=    0.7126518253E-02
guidesymcheck> mean and sd:         0.4237887238        0.3564877838 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.7444657123        1.7444657123       -3.6507027354
       3        1.8478332655        1.8478332655       -3.8735598697
guidesymcheck> suggest replacing atom        3 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51032 E=     -119.8245119842 steps=   64 RMS= 0.66304E-02                               t=     3087.7
guidesymcheck> suggest replacing atom       40 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51033 E=     -119.9567172854 steps=   48 RMS= 0.68077E-02                               t=     3087.7
guidesymcheck> mean and sd:         0.4441940251        0.3626294611 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7669312119        2.1325049276       -3.1898006047
       3        1.7755017683        3.6233350338       -3.8799179633
guidesymcheck> suggest replacing atom        3 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51034 E=     -120.6614369048 steps=   60 RMS= 0.68688E-02                               t=     3087.7
guidesymcheck> suggest replacing atom       18 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51035 E=     -120.8789457204 steps=   88 RMS= 0.65699E-02                               t=     3087.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51036 E=    -120.268296585860     steps=  122 RMS= 0.79603E-02 Markov E=    -121.434897435156     t=     3087.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51037 E=    -119.381971301954     steps=   93 RMS= 0.77191E-02 Markov E=    -121.434897435156     t=     3087.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51038 E=    -121.451459541466     steps=   90 RMS= 0.58343E-02 Markov E=    -121.434897435156     t=     3088.0
guidesymopt> initial guidesym value for identity orientation=    -20.01209682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25099188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78440699     iterations=    10 aa      1.79475        -1.11127        0.152059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42930086     iterations=    15 aa     0.321154        0.923762         1.04929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99311980     iterations=    15 aa      1.17255       -0.661724         2.62138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27918836     iterations=    11 aa     -2.31734        0.445365        -2.15921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75403320     iterations=     9 aa     -1.79872        0.740084        -1.55849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20729755     iterations=    12 aa    -0.513475        -1.10170        0.176828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88666119     iterations=    10 aa    -0.874666         1.63810         1.05963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12167268     iterations=    18 aa    -0.837640E-01   -0.835991E-01    0.107236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22007497     iterations=     9 aa      1.43291       -0.402221       -0.534182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12167268     iterations=    14 aa     0.130678       -0.137104         3.19723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81448120     iterations=    13 aa      1.15138        0.458842         1.27558    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78440699     iterations=    26 aa     -1.09189       -0.853942         2.37515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22007497     iterations=    13 aa    -0.502159        -2.01942         1.78992    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78440699     iterations=    20 aa    -0.315673         1.04669        -1.07969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20729755     iterations=    17 aa      1.57658         1.17128       -0.524070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27918836     iterations=    10 aa     -1.07867        -1.34189       -0.796248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15219042     iterations=    10 aa     -1.08560        0.950549         1.27466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22007497     iterations=    12 aa      1.25286       -0.950658        -1.13149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15219042     iterations=     7 aa     0.826011         1.16333        -1.19043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46386901     iterations=    12 aa      2.19404         1.76676        -1.34048    
guidesymopt> BEST orientation guidesym value     -20.78440699     for aa    -0.3156726510         1.046692216        -1.079693062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4514595     RMS=    0.5834319627E-02
guidesymcheck> mean and sd:         0.4431261676        0.3652215458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6284641163        1.6284641163       -3.8633367405
      40        1.8902315419        1.8902315419       -3.6497259076
guidesymcheck> suggest replacing atom       40 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51039 E=     -119.8951900459 steps=   57 RMS= 0.72353E-02                               t=     3088.0
guidesymcheck> suggest replacing atom        3 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51040 E=     -121.0990111599 steps=  103 RMS= 0.77587E-02                               t=     3088.1
guidesymcheck> mean and sd:         0.4371308695        0.3579040438 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.6027484471        3.2312125634       -2.3512605893
      36        1.7647057848        2.5072901395       -3.4267862415
guidesymcheck> suggest replacing atom       36 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51041 E=     -119.9591014318 steps=   38 RMS= 0.75749E-02                               t=     3088.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51042 E=     -121.4511632616 steps=   47 RMS= 0.66997E-02                               t=     3088.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51043 E=    -121.434992808922     steps=  115 RMS= 0.66422E-02 Markov E=    -121.451459541466     t=     3088.2
guidesymopt> initial guidesym value for identity orientation=    -20.09950454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29534963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93338635     iterations=    15 aa     0.552242E-01     1.77487        0.147696E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37254335     iterations=    11 aa     0.531230         1.27077       -0.864101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20592650     iterations=    16 aa     -2.40607         1.99995        0.137681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37254335     iterations=    18 aa      1.64982        -1.11766         1.17832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83706351     iterations=     7 aa    -0.593851        0.879611       -0.538301    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83706351     iterations=    13 aa     0.591161         1.26043        -2.34213    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83706351     iterations=    22 aa     -1.52128        -2.18316        -1.53194    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07504784     iterations=     9 aa    -0.961529        -3.17621        0.874686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37254335     iterations=     9 aa     0.575491         1.25909       -0.918704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40792470     iterations=    13 aa     -2.32333       -0.640231       -0.582641    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83706351     iterations=     8 aa    -0.809761        0.663628       -0.121254E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54939773     iterations=    11 aa      1.10813        0.151246         1.94966    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83706351     iterations=    16 aa      1.87989         1.82822         1.50275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06947907     iterations=    10 aa     -1.43831        -1.00113         1.61215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29534963     iterations=    13 aa    -0.614224       -0.790407        0.601856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16979969     iterations=     8 aa      1.56780        -2.05656        0.157636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90961132     iterations=     7 aa    -0.573083       -0.721787        -1.17564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16979969     iterations=     7 aa      2.64266       -0.650737        0.612483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21854927     iterations=    18 aa     -1.22141        -1.35498         1.17144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20592650     iterations=    16 aa    -0.107295        0.780928E-02    -2.12098    
guidesymopt> BEST orientation guidesym value     -20.83706351     for aa      1.879888359         1.828223242         1.502751108     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4349928     RMS=    0.6642215684E-02
guidesymcheck> mean and sd:         0.4255028110        0.3229694159 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4093755147        1.4093755147       -3.9168179869
      36        1.9100946403        1.9100946403       -3.6280275340
guidesymcheck> suggest replacing atom       36 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51044 E=     -119.5656393329 steps=   68 RMS= 0.78048E-02                               t=     3088.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51045 E=     -120.3846654689 steps=   87 RMS= 0.61933E-02                               t=     3088.3
guidesymcheck> mean and sd:         0.4343594691        0.3426428557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9463189414        2.4629279507       -3.3857665005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51046 E=    -120.961620952740     steps=  123 RMS= 0.65833E-02 Markov E=    -121.434992808922     t=     3088.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51047 E=    -121.434912983654     steps=   61 RMS= 0.77394E-02 Markov E=    -121.434992808922     t=     3088.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51048 E=    -119.257046177506     steps=   95 RMS= 0.69159E-02 Markov E=    -121.434912983654     t=     3088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51049 E=    -118.877513818118     steps=   83 RMS= 0.74651E-02 Markov E=    -121.434912983654     t=     3088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51050 E=    -120.869015283760     steps=   85 RMS= 0.64314E-02 Markov E=    -121.434912983654     t=     3088.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51051 E=    -119.235087607418     steps=   93 RMS= 0.74213E-02 Markov E=    -121.434912983654     t=     3088.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51052 E=    -121.435193356905     steps=   76 RMS= 0.54981E-02 Markov E=    -121.434912983654     t=     3088.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51053 E=    -120.481957426426     steps=  106 RMS= 0.72383E-02 Markov E=    -121.435193356905     t=     3088.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51054 E=    -120.326907722346     steps=   84 RMS= 0.69929E-02 Markov E=    -121.435193356905     t=     3088.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51055 E=    -120.075468256321     steps=   94 RMS= 0.66571E-02 Markov E=    -121.435193356905     t=     3088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51056 E=    -121.299756782040     steps=   60 RMS= 0.63216E-02 Markov E=    -121.435193356905     t=     3088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51057 E=    -121.434896206761     steps=   61 RMS= 0.70902E-02 Markov E=    -121.435193356905     t=     3088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51058 E=    -121.434500464629     steps=   73 RMS= 0.68309E-02 Markov E=    -121.434896206761     t=     3089.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51059 E=    -120.337394379430     steps=   65 RMS= 0.76372E-02 Markov E=    -121.434500464629     t=     3089.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51060 E=    -121.434758296158     steps=   79 RMS= 0.69981E-02 Markov E=    -121.434500464629     t=     3089.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51061 E=    -121.435270973602     steps=   55 RMS= 0.63368E-02 Markov E=    -121.434758296158     t=     3089.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51062 E=    -120.880985767588     steps=   72 RMS= 0.79423E-02 Markov E=    -121.435270973602     t=     3089.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51063 E=    -120.331158282445     steps=   94 RMS= 0.60881E-02 Markov E=    -121.435270973602     t=     3089.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51064 E=    -121.451047570519     steps=   56 RMS= 0.57528E-02 Markov E=    -121.435270973602     t=     3089.2
guidesymopt> initial guidesym value for identity orientation=    -20.04674575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41007241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27859191     iterations=    11 aa    -0.973341         1.73466        -1.59758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91564662     iterations=     8 aa      1.74003       -0.460652         2.16116    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84007209     iterations=     9 aa     -1.45533        -2.21208        -1.50924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12321472     iterations=     9 aa     -1.88188         1.49441       -0.965591    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84007209     iterations=     8 aa     0.649738         1.25275        -2.41673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27859191     iterations=     8 aa      1.22411       -0.992934        -1.19137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85714080     iterations=     8 aa     0.802071         1.32668         2.38477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95798565     iterations=    17 aa      1.12966        0.893379        0.152997E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84007209     iterations=     9 aa      2.23782        0.446819         1.00153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27859191     iterations=     9 aa      1.44727        0.181360        0.106713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15905435     iterations=    13 aa      2.60271        -1.84121       -0.111157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27859191     iterations=    11 aa     -1.44859         1.05693        -1.01867    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49470413     iterations=     4 aa     -2.25988       -0.384015       -0.515812    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06918937     iterations=     9 aa     0.263456        0.103779        -2.68876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06918937     iterations=     7 aa     0.165630        0.169970        -1.84779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27859191     iterations=    11 aa     -1.66351       -0.276640        0.158552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08542320     iterations=    15 aa     0.323738         2.98782         1.06705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95798565     iterations=     8 aa     0.177651         1.56784         1.28796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15905435     iterations=    10 aa      3.10482        0.379071       -0.131742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03005638     iterations=    10 aa    -0.640375         1.11753        0.188071    
guidesymopt> BEST orientation guidesym value     -20.84007209     for aa      2.237823472        0.4468191364         1.001531413     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4510476     RMS=    0.5752783526E-02
guidesymcheck> mean and sd:         0.4136212340        0.3112757511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0350048719        2.0350048719       -3.5540433244
guidesymcheck> mean and sd:         0.4336517153        0.3495013122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9609293180        2.4911588373       -3.6484783847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51065 E=    -119.500070549993     steps=   90 RMS= 0.68557E-02 Markov E=    -121.451047570519     t=     3089.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51066 E=    -120.526302389475     steps=   85 RMS= 0.62635E-02 Markov E=    -121.451047570519     t=     3089.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51067 E=    -120.782617798090     steps=   60 RMS= 0.79673E-02 Markov E=    -121.451047570519     t=     3089.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51068 E=    -120.733667368818     steps=  118 RMS= 0.77116E-02 Markov E=    -121.451047570519     t=     3089.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51069 E=    -120.070547376141     steps=   87 RMS= 0.71341E-02 Markov E=    -121.451047570519     t=     3089.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51070 E=    -120.653982890666     steps=  128 RMS= 0.68169E-02 Markov E=    -121.451047570519     t=     3089.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51071 E=    -119.166498013542     steps=  103 RMS= 0.70046E-02 Markov E=    -121.451047570519     t=     3089.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51072 E=    -119.270316109845     steps=  119 RMS= 0.71795E-02 Markov E=    -121.451047570519     t=     3089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51073 E=    -121.134521900681     steps=  113 RMS= 0.71664E-02 Markov E=    -121.451047570519     t=     3089.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51074 E=    -120.706559409176     steps=   82 RMS= 0.56113E-02 Markov E=    -121.451047570519     t=     3089.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51075 E=    -121.113083769667     steps=   70 RMS= 0.75456E-02 Markov E=    -121.451047570519     t=     3089.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51076 E=    -119.733269350780     steps=  135 RMS= 0.78210E-02 Markov E=    -121.451047570519     t=     3089.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51077 E=    -121.396867021757     steps=   74 RMS= 0.79940E-02 Markov E=    -121.451047570519     t=     3090.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51078 E=    -121.181374500551     steps=   49 RMS= 0.79664E-02 Markov E=    -121.451047570519     t=     3090.0
guidesymopt> initial guidesym value for identity orientation=    -20.14819800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60633475    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48710822     iterations=    12 aa     0.994787         1.26162         1.34678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34886853     iterations=    15 aa     -1.47678         2.01684         1.55138    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67527805     iterations=    14 aa     -2.32824        0.385167        0.807735    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03575750     iterations=    12 aa      1.05829        -1.83840       -0.431022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40852957     iterations=    11 aa     0.166223        -1.66729        0.371408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52588932     iterations=     6 aa     0.947937        -1.58838        0.580991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32429231     iterations=     7 aa    -0.741736       -0.243316         2.83744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34886853     iterations=    11 aa    -0.942032       -0.634340       -0.404701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32429231     iterations=    16 aa    -0.467618        0.313022         1.09384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22603483     iterations=    13 aa    -0.554678E-01   -0.968005        0.566564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21836726     iterations=    10 aa     -2.10840        0.903141       -0.717949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67527805     iterations=    13 aa     -1.00105       -0.874715        -2.68910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22603483     iterations=    10 aa      1.75284         1.41033       -0.587471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48710822     iterations=    11 aa     -1.65708       -0.350566        0.217735    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03575750     iterations=    14 aa     -1.42615        -2.20166        -1.50913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52588932     iterations=     7 aa      1.28027        0.924405        -1.76670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32429231     iterations=    12 aa    -0.212528        0.490152       -0.212360E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52588932     iterations=    14 aa      1.74478        -1.00761         1.25879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40852957     iterations=     8 aa     -1.87929       -0.585990        -1.61884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01083657     iterations=    11 aa      1.20291         1.25011         2.08463    
guidesymopt> BEST orientation guidesym value     -21.03575750     for aa     -1.426149614        -2.201661060        -1.509133320     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1813745     RMS=    0.7966395185E-02
guidesymcheck> mean and sd:         0.4072634322        0.3329246389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0320421886        2.0320421886       -3.5397288227
guidesymcheck> mean and sd:         0.4271717821        0.3813927261 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.6147288078        2.8062179517       -2.9719823906
      40        2.1511967068        2.6487735467       -3.6949575667
guidesymcheck> suggest replacing atom       40 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51079 E=     -120.0335395478 steps=   62 RMS= 0.59061E-02                               t=     3090.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51080 E=     -120.6483481725 steps=   62 RMS= 0.75038E-02                               t=     3090.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51081 E=    -119.967036629284     steps=   72 RMS= 0.74312E-02 Markov E=    -121.181374500551     t=     3090.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51082 E=    -121.239076197467     steps=   73 RMS= 0.74112E-02 Markov E=    -121.181374500551     t=     3090.2
guidesymopt> initial guidesym value for identity orientation=    -20.18779606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36792818    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99592848     iterations=     7 aa     -1.19283       -0.460767         1.84871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80768388     iterations=    17 aa     0.666890       -0.630184        0.340649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36792818     iterations=    11 aa    -0.748082       -0.697294        0.306616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12920338     iterations=    12 aa    -0.793492        0.979266        -1.64178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84414904     iterations=     7 aa     0.264722       -0.592572         1.65331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63156580     iterations=    15 aa    -0.980969        -2.03796        0.511944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80768388     iterations=    15 aa      1.07139        0.659439E-01     1.84213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80768388     iterations=    13 aa     0.872444       -0.384574        0.973805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22829093     iterations=     7 aa      1.65015        0.671697         1.19690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29129157     iterations=     8 aa     0.661740         1.34303       -0.451771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37718201     iterations=    11 aa    -0.464333        -1.15830        0.289716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80768388     iterations=    17 aa     0.738340       -0.557508        0.545486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39628993     iterations=     9 aa     0.571956         1.69599         1.88613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20861733     iterations=     7 aa      1.60508       -0.635142E-01    -1.15476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09480969     iterations=     9 aa     0.888002        -1.21600         1.13447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28065966     iterations=    17 aa    -0.876727        -1.54998       -0.106294    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99592848     iterations=    17 aa      2.08739         1.22812         1.35238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05166078     iterations=     8 aa     0.923684        -1.28381       -0.513043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27019527     iterations=    17 aa    -0.842050        -3.14734       -0.168687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36792818     iterations=     9 aa      2.22132       -0.448140       -0.890638    
guidesymopt> BEST orientation guidesym value     -20.99592848     for aa      2.087390213         1.228123581         1.352382825     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2390762     RMS=    0.7411187786E-02
guidesymcheck> mean and sd:         0.4082891772        0.3166019896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.9036669027        1.9036669027       -3.6601576081
guidesymcheck> mean and sd:         0.4253075199        0.3373725565 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.5262693015        2.2391586624       -3.6834905137
      40        1.6405531522        1.9650388831       -3.6663002184
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51083 E=     -120.0684237573 steps=   65 RMS= 0.75955E-02                               t=     3090.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51084 E=     -120.8102244234 steps=   69 RMS= 0.71489E-02                               t=     3090.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51085 E=    -120.080898206051     steps=   74 RMS= 0.78879E-02 Markov E=    -121.239076197467     t=     3090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51086 E=    -120.983175399961     steps=   56 RMS= 0.74553E-02 Markov E=    -121.239076197467     t=     3090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51087 E=    -121.241602952225     steps=   67 RMS= 0.67582E-02 Markov E=    -121.239076197467     t=     3090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51088 E=    -121.076672581979     steps=   86 RMS= 0.67333E-02 Markov E=    -121.241602952225     t=     3090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51089 E=    -120.032477910829     steps=  105 RMS= 0.71548E-02 Markov E=    -121.241602952225     t=     3090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51090 E=    -120.464202657569     steps=   90 RMS= 0.78427E-02 Markov E=    -121.241602952225     t=     3090.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51091 E=    -120.460748311397     steps=   89 RMS= 0.58730E-02 Markov E=    -121.241602952225     t=     3090.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51092 E=    -120.383246754054     steps=   89 RMS= 0.59042E-02 Markov E=    -121.241602952225     t=     3090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51093 E=    -120.986608009048     steps=   95 RMS= 0.63413E-02 Markov E=    -121.241602952225     t=     3090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51094 E=    -120.515620356912     steps=  106 RMS= 0.74761E-02 Markov E=    -121.241602952225     t=     3090.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51095 E=    -118.765584478637     steps=   83 RMS= 0.63970E-02 Markov E=    -121.241602952225     t=     3090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51096 E=    -121.238933141125     steps=   72 RMS= 0.69749E-02 Markov E=    -121.241602952225     t=     3090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51097 E=    -121.024089392947     steps=   64 RMS= 0.79254E-02 Markov E=    -121.238933141125     t=     3090.9
guidesymopt> initial guidesym value for identity orientation=    -20.21095343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47532108    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51823999     iterations=     9 aa     0.920516        0.180249         1.90789    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80688158     iterations=    14 aa      2.02415         1.52255         1.42908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12634376     iterations=     6 aa      1.16990        0.235924         1.07298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26773437     iterations=    10 aa     -2.52862         1.45055        0.154250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58429473     iterations=     7 aa     -2.46606       -0.144834         1.01499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34660742     iterations=     7 aa     -1.23304        -1.21018         1.29449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26773437     iterations=    13 aa      2.44285         1.91509       -0.383332    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80688158     iterations=    15 aa     -1.14801       -0.798731E-01     1.36846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68234730     iterations=    16 aa     -2.19004         1.29237        -1.25764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35137517     iterations=     7 aa      2.97070        0.293957       -0.122401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29450366     iterations=    22 aa    -0.950697       -0.352530        -1.09615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47532108     iterations=     9 aa    -0.935845        0.584216        -2.25390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68234730     iterations=     9 aa     0.284891        -2.38755         1.04882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47532108     iterations=    13 aa     0.224494        -1.03539         2.07417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28846183     iterations=     5 aa     0.664578         2.90207        0.994632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58429473     iterations=    10 aa      1.63081         2.06011        -1.22713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46051748     iterations=    15 aa    -0.958559         1.22367         1.34271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25242116     iterations=     6 aa    -0.976131       -0.844749         1.34993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16643876     iterations=     8 aa     0.236049         1.04524         2.06824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30491845     iterations=    12 aa      2.34221        -1.84111        0.133470    
guidesymopt> BEST orientation guidesym value     -20.80688158     for aa      2.024150797         1.522554629         1.429077943     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0240894     RMS=    0.7925426385E-02
guidesymcheck> mean and sd:         0.4276037779        0.2921965437 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5934008343        1.5934008343       -3.6980409639
guidesymcheck> mean and sd:         0.4460031536        0.3108012672 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.3961701108        1.8241192723       -3.6101921395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51098 E=    -121.024041378629     steps=   63 RMS= 0.68814E-02 Markov E=    -121.024089392947     t=     3091.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51099 E=    -120.267096333059     steps=   94 RMS= 0.67039E-02 Markov E=    -121.024041378629     t=     3091.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51100 E=    -120.647532305954     steps=  119 RMS= 0.78913E-02 Markov E=    -121.024041378629     t=     3091.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51101 E=    -120.987062494273     steps=   99 RMS= 0.79280E-02 Markov E=    -121.024041378629     t=     3091.2
guidesymopt> initial guidesym value for identity orientation=    -20.23161696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65033979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66449728     iterations=    10 aa    -0.639921        -2.18312       -0.897378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65033979     iterations=    14 aa     -1.90203        -2.41095         1.45733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42689474     iterations=     9 aa    -0.726558         3.04373       -0.161196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65033979     iterations=     6 aa      1.94854         1.86681        -1.32181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34438934     iterations=    10 aa      1.10385        -2.03390        -1.31448    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20994558     iterations=    15 aa      1.46549         1.51550         1.45614    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71211073     iterations=    10 aa     0.952020        -1.90438       -0.461406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56456504     iterations=    14 aa    -0.611601         1.33832         2.45128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25824439     iterations=    15 aa     -2.29361        -1.56113        0.863455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14583216     iterations=     8 aa     0.124192         1.65145         1.94915    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71211073     iterations=     8 aa    -0.747491        -2.30499        -1.28298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16942834     iterations=    11 aa      1.20199        0.605796         1.83595    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71211073     iterations=    12 aa     0.709470E-01    -2.25122       -0.947578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63301474     iterations=    13 aa     0.506645        0.957236        -2.04223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56456504     iterations=    21 aa     -2.17620        0.450967       -0.941706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34874724     iterations=     7 aa      1.06102        0.123522        -1.76102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20809800     iterations=     6 aa     -1.18789        -1.35951         1.94218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28283683     iterations=    14 aa      1.37641        0.776560        -1.44360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08638145     iterations=    11 aa     0.691856         1.69733       -0.485559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63301474     iterations=    10 aa     -1.09097       -0.302275         2.23983    
guidesymopt> BEST orientation guidesym value     -20.71211073     for aa    -0.7474907851        -2.304988838        -1.282981011     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9870625     RMS=    0.7927974935E-02
guidesymcheck> mean and sd:         0.4651838210        0.3600089366 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4905373438        0.3579217749 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51102 E=    -120.987894496449     steps=   77 RMS= 0.76249E-02 Markov E=    -120.987062494273     t=     3091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51103 E=    -118.548950079242     steps=  110 RMS= 0.66492E-02 Markov E=    -120.987894496449     t=     3091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51104 E=    -120.819660531931     steps=  102 RMS= 0.58235E-02 Markov E=    -120.987894496449     t=     3091.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51105 E=    -119.910859516448     steps=  141 RMS= 0.69376E-02 Markov E=    -120.987894496449     t=     3091.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51106 E=    -120.322896670499     steps=   89 RMS= 0.73566E-02 Markov E=    -120.987894496449     t=     3091.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51107 E=    -120.988916876846     steps=   93 RMS= 0.78300E-02 Markov E=    -120.987894496449     t=     3091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51108 E=    -120.672139300194     steps=  122 RMS= 0.56912E-02 Markov E=    -120.988916876846     t=     3091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51109 E=    -119.697067590853     steps=  137 RMS= 0.71539E-02 Markov E=    -120.988916876846     t=     3091.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51110 E=    -120.395250507103     steps=  104 RMS= 0.72303E-02 Markov E=    -120.988916876846     t=     3091.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51111 E=    -121.076392565546     steps=   77 RMS= 0.54603E-02 Markov E=    -120.988916876846     t=     3091.8
guidesymopt> initial guidesym value for identity orientation=    -20.12357488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71166729    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26929677     iterations=     6 aa     -1.01740        0.429707        -2.40465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40173814     iterations=    10 aa     -1.82954         1.51950        0.183386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29552588     iterations=     6 aa     0.690494        -1.03607         2.15668    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44127742     iterations=     8 aa     0.438423E-01     1.20920         1.64188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40173814     iterations=    10 aa     0.520979       -0.568912        0.104313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06700443     iterations=    10 aa    -0.955855         1.29951         1.68671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63718243     iterations=    12 aa    -0.899862         2.44025         1.30732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40013523     iterations=    18 aa     0.755476         1.75447        0.130227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29760857     iterations=    12 aa     0.139174       -0.646158E-01    -1.30262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24492652     iterations=     8 aa     -1.79085        -1.46100         1.28547    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24492652     iterations=     9 aa     -1.95401        -1.03709         1.08143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40173814     iterations=    12 aa     0.937724        0.471862         2.52415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44127742     iterations=    12 aa     0.613617        -2.36144         1.33687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15674348     iterations=     8 aa    -0.839622        -1.19901       -0.610598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11595484     iterations=    18 aa     -1.01502        0.233699       -0.129054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09796897     iterations=    12 aa    -0.344142        0.685882         2.54994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90162501     iterations=    12 aa     0.948810E-01     2.30645       -0.264261E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24196138     iterations=    10 aa    -0.167323        -2.91914       -0.194817    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63718243     iterations=    11 aa    -0.450341         2.45393         1.18030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29760857     iterations=    12 aa     -2.60543         1.55477       -0.148840    
guidesymopt> BEST orientation guidesym value     -20.71166729     for aa    -0.6139980425        0.7054583391        0.5802888497E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0763926     RMS=    0.5460290488E-02
guidesymcheck> mean and sd:         0.4716193768        0.2813613072 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4783544880        0.2962607554 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51112 E=    -118.713117948325     steps=  118 RMS= 0.65299E-02 Markov E=    -121.076392565546     t=     3091.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51113 E=    -120.720926859698     steps=  199 RMS= 0.55252E-02 Markov E=    -121.076392565546     t=     3092.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51114 E=    -120.090322295237     steps=   73 RMS= 0.72164E-02 Markov E=    -121.076392565546     t=     3092.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51115 E=    -119.890851103261     steps=   75 RMS= 0.74921E-02 Markov E=    -121.076392565546     t=     3092.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51116 E=    -120.203121549178     steps=  129 RMS= 0.61008E-02 Markov E=    -121.076392565546     t=     3092.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51117 E=    -121.055176416469     steps=   83 RMS= 0.77334E-02 Markov E=    -121.076392565546     t=     3092.2
guidesymopt> initial guidesym value for identity orientation=    -20.26761551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71659014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32759081     iterations=    15 aa      1.07532        -2.11254        -1.41249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52683757     iterations=    10 aa     -1.40765        -1.16099         2.50164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52683757     iterations=     9 aa     0.161818E-01     1.36432        -1.24727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19707145     iterations=    15 aa     -1.56484         1.09708       -0.961776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26898823     iterations=    13 aa     0.487966E-01    -2.11571        -2.20369    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14419410     iterations=     9 aa      1.55573         1.92926       -0.673890    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85464718     iterations=    14 aa      2.40252       -0.702802E-01    0.974664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39583894     iterations=    11 aa     0.976469        0.442312       -0.414842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71659014     iterations=     9 aa      1.86078         1.27273       -0.534103E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41806148     iterations=    16 aa     0.281264E-01    -2.29785        0.686278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71659014     iterations=     9 aa      2.20625        -1.34787        -1.14502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48438641     iterations=    27 aa     -1.35402        -2.79608         1.38154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48438641     iterations=    11 aa     -2.34371        0.277045        0.660502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39583894     iterations=    11 aa      1.09059        0.174834       -0.893709    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85464718     iterations=     7 aa    -0.988370E-01    0.971943       -0.944462    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85464718     iterations=    11 aa      2.36245       -0.234200        0.910319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48438641     iterations=     7 aa     0.376462       -0.810146       -0.701417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28591143     iterations=    11 aa    -0.296367E-01    0.741010E-01    -2.10825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28345727     iterations=    14 aa     0.126590        -3.09018        0.204398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11044123     iterations=     9 aa    -0.550958       -0.285244        -2.69330    
guidesymopt> BEST orientation guidesym value     -20.85464718     for aa      2.362445369       -0.2342000431        0.9103191057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0551764     RMS=    0.7733448060E-02
guidesymcheck> mean and sd:         0.4700534167        0.3252235131 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583974568        0.3145252021 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.4185545111        2.2167598670       -3.5799357547
      33        1.4735402386        2.7434283103       -3.8267479515
guidesymcheck> suggest replacing atom       33 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51118 E=     -119.7877451826 steps=   79 RMS= 0.69841E-02                               t=     3092.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51119 E=     -119.8761974667 steps=   85 RMS= 0.57887E-02                               t=     3092.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51120 E=    -119.675311489087     steps=  112 RMS= 0.77347E-02 Markov E=    -121.055176416469     t=     3092.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51121 E=    -120.257732169061     steps=  110 RMS= 0.77633E-02 Markov E=    -121.055176416469     t=     3092.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51122 E=    -120.794820498383     steps=  107 RMS= 0.51815E-02 Markov E=    -121.055176416469     t=     3092.6
guidesymopt> initial guidesym value for identity orientation=    -19.91162170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42498973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90623967     iterations=     8 aa     -2.54158        0.632508         1.17116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42886946     iterations=    14 aa     0.532774        -2.07825       -0.503242    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42886946     iterations=     9 aa     -1.02976        0.356654         1.01890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40604524     iterations=    10 aa     0.423451        0.837579        0.365791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31255509     iterations=     8 aa    -0.800308        0.692042       -0.243936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02956179     iterations=     9 aa     0.719287E-01    0.992310E-01    0.463338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42498973     iterations=    13 aa      1.20258         1.96408        0.417016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09212908     iterations=     7 aa     -1.03455        -1.36741        -2.25757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32021849     iterations=    11 aa     -1.59696         1.84245         1.62676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89414039     iterations=    17 aa     0.688172E-01    -1.90834       -0.481710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40604524     iterations=     7 aa     -2.00861        -1.01755       -0.479045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74272209     iterations=     9 aa     0.940126        -1.24615         1.09993    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.42886946     iterations=    12 aa    -0.646535        0.811262       -0.279288E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74272209     iterations=    10 aa     -1.97876       -0.163624        -2.20094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90623967     iterations=    10 aa     0.339789       -0.827965        0.577417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06160305     iterations=    11 aa     -1.82443        0.136362E-01   -0.127803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42498973     iterations=     8 aa    -0.946734        0.482443        -2.02243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01132379     iterations=     9 aa     -1.20384        -1.33923         1.32349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01132379     iterations=     9 aa     -1.01736         1.51493        -1.39809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42498973     iterations=    12 aa     -1.05278         2.47533         1.22536    
guidesymopt> BEST orientation guidesym value     -20.42886946     for aa     -1.029760556        0.3566537122         1.018895158     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7948205     RMS=    0.5181530589E-02
guidesymcheck> mean and sd:         0.4825541211        0.3731708891 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.7478500745        1.7478500745       -2.7865065966
      33        1.8029422713        1.8029422713       -3.7387220485
guidesymcheck> suggest replacing atom       33 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51123 E=     -119.7400092562 steps=   52 RMS= 0.64202E-02                               t=     3092.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51124 E=     -120.5185417358 steps=  107 RMS= 0.75030E-02                               t=     3092.7
guidesymcheck> mean and sd:         0.4585246904        0.3370831281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6896761077        2.6482592054       -3.5616949709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51125 E=    -119.668478114841     steps=  118 RMS= 0.56640E-02 Markov E=    -120.794820498383     t=     3092.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51126 E=    -119.538913834251     steps=   96 RMS= 0.45074E-02 Markov E=    -120.794820498383     t=     3092.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51127 E=    -120.782874008486     steps=  105 RMS= 0.67137E-02 Markov E=    -120.794820498383     t=     3092.9
guidesymopt> initial guidesym value for identity orientation=    -19.90966917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39986923    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44358893     iterations=    11 aa     -1.95322         1.16780        0.213381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22262872     iterations=    10 aa    -0.296419         2.95156        0.426489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79951061     iterations=     5 aa    -0.242117E-01     1.02093       -0.187083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39986923     iterations=    20 aa    -0.819055        0.854745        -2.62820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22262872     iterations=     9 aa    -0.309738        0.323605        -2.72517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39986923     iterations=    14 aa     0.362265        -1.04245         2.37325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32217747     iterations=    11 aa     0.132799        -2.30800        0.763490    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44358893     iterations=    18 aa    -0.538652         2.28374       -0.618143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32217747     iterations=    14 aa      1.58966        -2.06169         1.28059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39986923     iterations=    15 aa      2.10242        0.959203       -0.198789    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44358893     iterations=    11 aa     0.931887       -0.855303E-01     1.20979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33408180     iterations=    17 aa     -1.12874       -0.347290         1.46680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32217747     iterations=    12 aa    -0.678448        -2.11797        0.374974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22262872     iterations=    13 aa    -0.327501        0.262866        -2.46797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28351051     iterations=    10 aa      2.22184       -0.484961        -1.38138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03698174     iterations=    10 aa     -1.10836         2.97961       -0.202376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99435004     iterations=    11 aa     -1.62995        -2.03749        0.205895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99435004     iterations=    15 aa     0.559790        0.851349E-01   -0.896166    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.44617073     iterations=    13 aa     -1.61991        -1.97841        -1.41821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04596291     iterations=    12 aa     -1.12631        -1.66826         1.21843    
guidesymopt> BEST orientation guidesym value     -20.44617073     for aa     -1.619914108        -1.978414378        -1.418208249     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7828740     RMS=    0.6713657961E-02
guidesymcheck> mean and sd:         0.4476223769        0.3229514587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5590643779        1.5590643779       -3.6819269216
guidesymcheck> mean and sd:         0.5226944573        0.4634870713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.4308127451        3.3440865732       -3.4943159495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51128 E=    -120.181939445676     steps=   72 RMS= 0.65921E-02 Markov E=    -120.782874008486     t=     3092.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51129 E=    -120.689517043619     steps=   67 RMS= 0.60340E-02 Markov E=    -120.782874008486     t=     3093.0
guidesymopt> initial guidesym value for identity orientation=    -19.87785938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63411987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63411987     iterations=    10 aa    -0.517292       -0.758708        0.635996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13482564     iterations=     9 aa      1.39721       -0.292843       -0.151706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24871934     iterations=     9 aa     -2.46387        0.200425        0.626575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02157089     iterations=    18 aa    -0.211775        -1.81293       -0.419343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34638625     iterations=    13 aa      2.30282       -0.185901        0.633076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63411987     iterations=     9 aa    -0.972844        0.545052        -2.09479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35725115     iterations=    18 aa     -1.18094       -0.890341        -2.84965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35199908     iterations=    12 aa     -1.00075        0.272332        0.606919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13482564     iterations=    10 aa     0.651433        -1.54503        -1.68906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75066934     iterations=    18 aa     0.134611        -1.48922       -0.802649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49175328     iterations=    17 aa     -1.20380        -2.12609        -1.29928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50750286     iterations=     8 aa    -0.662425         2.06285         1.24723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92005627     iterations=     5 aa     -1.59389        -1.59406        -1.02689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52245538     iterations=    21 aa    -0.310112         1.03457         2.17407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01983698     iterations=     8 aa     0.886866E-01   -0.975728E-01    -2.55800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35199908     iterations=    11 aa      1.18984        -1.79859       -0.455422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93285937     iterations=    12 aa     -1.24607       -0.314804        -2.56621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30972202     iterations=     7 aa    -0.357264        0.626430E-01    -1.44980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01983698     iterations=    11 aa     0.818796E-01    0.557692E-01    0.301106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52245538     iterations=    16 aa    -0.486448        -2.33392        0.687017    
guidesymopt> BEST orientation guidesym value     -20.63411987     for aa    -0.5172922924       -0.7587078815        0.6359960682     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6895170     RMS=    0.6033979760E-02
guidesymcheck> mean and sd:         0.4467312602        0.3071957763 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4476191976        0.3126627151 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51130 E=    -120.106165232028     steps=   91 RMS= 0.65050E-02 Markov E=    -120.689517043619     t=     3093.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51131 E=    -120.689031023973     steps=   71 RMS= 0.79075E-02 Markov E=    -120.689517043619     t=     3093.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51132 E=    -120.742484103147     steps=   93 RMS= 0.68556E-02 Markov E=    -120.689031023973     t=     3093.1
guidesymopt> initial guidesym value for identity orientation=    -19.95826520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72569327    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92132000     iterations=    11 aa    -0.737965         1.36773        0.725288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01166233     iterations=    12 aa     -1.81162         1.46675        0.858707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37294571     iterations=     9 aa      1.46858        -2.25055        0.999981    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72569327     iterations=    13 aa    -0.835835       -0.540924       -0.180474    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72569327     iterations=    18 aa    -0.743738       -0.660271        0.973852E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83043545     iterations=     9 aa      1.94607        0.284472        0.281452    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72569327     iterations=    11 aa      1.61804         1.41266        0.522528E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76110394     iterations=    10 aa      1.53386        0.106070        -1.05523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54234303     iterations=    24 aa    -0.366071        0.937735       -0.453245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54234303     iterations=    13 aa     -1.78127        -1.90110        -1.39060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19287587     iterations=    11 aa    -0.528999E-01    0.119908         2.62409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19287587     iterations=    10 aa     -2.97986        0.785467       -0.119369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01166233     iterations=    15 aa     0.477088         2.15677       -0.355162    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72569327     iterations=    13 aa    -0.218607        -1.04945         1.26172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54234303     iterations=     9 aa      2.39446        0.237280         1.13614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09171646     iterations=    16 aa     -2.05041       -0.978669E-02    0.529628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09171646     iterations=    15 aa      1.15731        0.469644         1.40976    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72569327     iterations=    13 aa     -1.09236        0.565456        -2.07014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96412219     iterations=    20 aa    -0.757494        -1.69585       -0.983065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54234303     iterations=    15 aa     -2.69355        -1.18797        -1.56934    
guidesymopt> BEST orientation guidesym value     -20.72569327     for aa      1.730874880         1.271726971       -0.4568342209E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7424841     RMS=    0.6855598795E-02
guidesymcheck> mean and sd:         0.4507648297        0.3976364443 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8127577534        1.8127577534       -2.7560416851
      22        1.8456297987        1.8456297987       -2.8128805539
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51133 E=     -120.4919811964 steps=   60 RMS= 0.67492E-02                               t=     3093.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51134 E=     -120.8608612551 steps=  101 RMS= 0.69877E-02                               t=     3093.3
guidesymcheck> mean and sd:         0.4491568629        0.3729449298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7441173395        2.1940680387       -3.4046269734
guidesymcheck> new minimum improves the energy from     -120.7424841     to     -120.8608613    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51135 E=    -120.711802504993     steps=   80 RMS= 0.73055E-02 Markov E=    -120.860861255128     t=     3093.3
guidesymopt> initial guidesym value for identity orientation=    -20.37649898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13109212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01184528     iterations=    19 aa      1.80688         2.23808         1.68905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45650047     iterations=     9 aa    -0.146943       -0.328525         1.40028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44927600     iterations=     9 aa     -2.29332       -0.744748E-01    -1.07214    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14735152     iterations=    14 aa     -2.16684        0.727163         1.63477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32810140     iterations=    13 aa     0.246000        -2.31937         1.77120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42914922     iterations=     8 aa      1.01251       -0.345996       -0.869828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14735152     iterations=    10 aa    -0.740159         1.75780        0.607544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40961287     iterations=    11 aa     0.612697        0.679809E-01   -0.669446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95194282     iterations=    10 aa     0.358264       -0.734179       -0.667457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89462058     iterations=     9 aa     0.317335       -0.836016       -0.427247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29869585     iterations=    10 aa     -1.91610       -0.610022        -1.76465    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13109212     iterations=    10 aa    -0.556443       -0.816872        0.617246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32838740     iterations=     9 aa    -0.875071       -0.329503        -2.27161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01184528     iterations=    13 aa      1.34733        -1.56329        0.119271E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70649778     iterations=    10 aa     0.316329        0.863987        0.862301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39211229     iterations=     7 aa      2.29479        0.216967         1.63647    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13109212     iterations=     8 aa    -0.364100         2.42051         1.14109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32851144     iterations=    16 aa     0.357221         2.28192        -1.60630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37365318     iterations=    10 aa    -0.872578        0.940546        -1.40277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38593905     iterations=    10 aa     0.207767       -0.922719        0.265228    
guidesymopt> BEST orientation guidesym value     -21.13109212     for aa    -0.5564432833       -0.8168721347        0.6172461468     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8608613     RMS=    0.7305525886E-02
guidesymcheck> mean and sd:         0.4259817706        0.3276403916 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4324119522        0.3418266237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5378226209        1.7186424675       -3.6736448616
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51136 E=    -119.775850242645     steps=   82 RMS= 0.70212E-02 Markov E=    -120.860861255128     t=     3093.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51137 E=    -120.841539379377     steps=  101 RMS= 0.64180E-02 Markov E=    -120.860861255128     t=     3093.5
guidesymopt> initial guidesym value for identity orientation=    -20.22390918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93603856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44782068     iterations=    10 aa     -1.68328        -2.54289        0.229942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78323753     iterations=    22 aa     -1.23616       -0.472211         2.10299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27670640     iterations=    10 aa     0.145251        0.521227        -1.36439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44782068     iterations=    13 aa     0.119597        0.168686         2.05846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73888396     iterations=     8 aa      1.05959       -0.240258        -1.53183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23022980     iterations=    26 aa      1.24182       -0.410184         1.86317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24861911     iterations=     9 aa     -1.51496        0.918099         2.81310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49394427     iterations=     8 aa     0.800750        0.373576E-01    -1.88768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07080037     iterations=    10 aa     -1.76884        0.111022       -0.853298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25014932     iterations=    10 aa     -1.95739        0.427500        -1.40184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44782068     iterations=     8 aa     0.112063        0.179288         2.17421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70003968     iterations=    20 aa     0.350747        -1.15460         2.40886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53833525     iterations=    10 aa     0.993266E-01     2.20452        -1.56463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53833525     iterations=     7 aa     0.985537         1.42753         2.24199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28621556     iterations=    13 aa      1.32773        0.986520        -1.89155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42030295     iterations=    11 aa      1.88744        0.501407       -0.725438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21217702     iterations=     9 aa      1.15053       -0.444854E-01   -0.193378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29159543     iterations=     5 aa      1.64647       -0.471497        -1.96522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70003968     iterations=     9 aa    -0.769129       -0.474899        0.168852E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78323753     iterations=    25 aa     0.352454         1.20017        -1.84083    
guidesymopt> BEST orientation guidesym value     -20.93603856     for aa     -2.478425693       -0.1321990718         1.013450954     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8415394     RMS=    0.6418026861E-02
guidesymcheck> mean and sd:         0.4532907263        0.3439476795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4944484908        1.4944484908       -3.4030727091
guidesymcheck> mean and sd:         0.4713833413        0.4159498653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.4859142933        2.8703904938       -3.9493061301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51138 E=    -118.990047857580     steps=  136 RMS= 0.67238E-02 Markov E=    -120.841539379377     t=     3093.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51139 E=    -119.462963732556     steps=  128 RMS= 0.70735E-02 Markov E=    -120.841539379377     t=     3093.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51140 E=    -120.764204711303     steps=   56 RMS= 0.62887E-02 Markov E=    -120.841539379377     t=     3093.7
guidesymopt> initial guidesym value for identity orientation=    -20.28543824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85986879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85986879     iterations=    15 aa      2.02252        -1.61952        -1.18955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20824290     iterations=    14 aa    -0.285870        -1.10268       -0.861880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26087384     iterations=     8 aa     -1.02134         1.66279        -1.54017    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85986879     iterations=     8 aa    -0.853545        0.890902        -2.48258    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53926316     iterations=    12 aa    -0.528877E-02   -0.250084        -2.87969    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87402377     iterations=    13 aa     0.381555        -2.25723        -1.03745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85986879     iterations=    28 aa      1.71057         1.44713        0.156230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28618975     iterations=     7 aa     -1.87299       -0.323903        -1.13483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21700759     iterations=    12 aa     0.601719        -1.25508       -0.660541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85986879     iterations=     8 aa    -0.651680       -0.638471        0.403400    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03879082     iterations=    10 aa     0.909013       -0.292202         1.20573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53926316     iterations=     8 aa     0.172184       -0.597001E-02    0.224416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54642415     iterations=    11 aa      1.26801        0.841520         1.69373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59946388     iterations=    18 aa     -2.58666       -0.279489       -0.747970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75316176     iterations=     8 aa     0.442786        0.899853        0.882692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19529248     iterations=    10 aa     -1.10826         2.12264        -2.05787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19931170     iterations=     8 aa      1.11354        -1.41305        0.993195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87402377     iterations=    13 aa    -0.288292        -2.42315        -1.30644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25502443     iterations=    23 aa     0.301066        0.264229E-01    -1.40786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87402377     iterations=    17 aa      1.79121         1.72902         1.37004    
guidesymopt> BEST orientation guidesym value     -21.03879082     for aa     0.9090130319       -0.2922023264         1.205727795     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7642047     RMS=    0.6288661313E-02
guidesymcheck> mean and sd:         0.4454769023        0.3845910479 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2707138464        2.2707138464       -4.0050839858
guidesymcheck> mean and sd:         0.4415560019        0.3519046691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5823444535        2.6923976242       -3.3447550650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51141 E=    -120.541273314309     steps=  156 RMS= 0.77116E-02 Markov E=    -120.764204711303     t=     3093.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51142 E=    -120.783966708081     steps=   61 RMS= 0.57547E-02 Markov E=    -120.764204711303     t=     3093.9
guidesymopt> initial guidesym value for identity orientation=    -20.24419252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86952431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35301544     iterations=     9 aa     -1.38287        -2.94950       -0.224555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31625173     iterations=     7 aa      1.76063        -1.18029        -1.09803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32380631     iterations=    13 aa    -0.937353       -0.991486       -0.703134    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86952431     iterations=    25 aa      1.88738         1.22042        0.249358E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81813731     iterations=    20 aa    -0.769283        0.710033       -0.439515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39815675     iterations=     7 aa      2.78010       -0.318482        0.572660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99096050     iterations=     9 aa    -0.220441         2.49107       -0.115200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70556094     iterations=     8 aa      1.37720        -2.30784         1.41729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70556094     iterations=     6 aa     -1.67906        -1.36873        0.408810E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46895804     iterations=     7 aa      2.37734       -0.916690        0.515225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51450191     iterations=     7 aa      1.12081       -0.682853       -0.222173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35734222     iterations=    11 aa     -2.03296       -0.222232       -0.129490E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51407570     iterations=     8 aa     0.178672       -0.374224E-02    0.285009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16645975     iterations=    11 aa     0.216424         1.61408         1.51725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20306311     iterations=     9 aa     -2.01795        0.644725         1.52287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18736463     iterations=     9 aa      2.35002        0.561685        -1.14246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35734222     iterations=    12 aa     0.949669       -0.743299        -1.39341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05042745     iterations=     7 aa     0.824455         2.85370        0.736818    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51407570     iterations=    14 aa     0.170478        0.841555E-01     1.24128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39815675     iterations=     8 aa      2.85442        0.554041        0.695774    
guidesymopt> BEST orientation guidesym value     -20.86952431     for aa      1.887379618         1.220421960        0.2493575192E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7839667     RMS=    0.5754683588E-02
guidesymcheck> mean and sd:         0.4567050032        0.3405869503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5591503087        1.5591503087       -3.2667158547
guidesymcheck> mean and sd:         0.4488882714        0.3471983289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6361395801        2.3883047239       -3.3724874066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51143 E=    -119.156986046483     steps=  111 RMS= 0.47691E-02 Markov E=    -120.783966708081     t=     3094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51144 E=    -120.305134902529     steps=   69 RMS= 0.71214E-02 Markov E=    -120.783966708081     t=     3094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51145 E=    -119.424028009206     steps=  103 RMS= 0.76587E-02 Markov E=    -120.783966708081     t=     3094.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51146 E=    -120.422728045843     steps=  153 RMS= 0.69757E-02 Markov E=    -120.783966708081     t=     3094.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51147 E=    -119.872130644002     steps=   85 RMS= 0.67717E-02 Markov E=    -120.783966708081     t=     3094.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51148 E=    -120.110202726307     steps=   64 RMS= 0.58821E-02 Markov E=    -120.783966708081     t=     3094.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51149 E=    -120.844441082496     steps=   71 RMS= 0.62351E-02 Markov E=    -120.783966708081     t=     3094.3
guidesymopt> initial guidesym value for identity orientation=    -20.11782443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90374383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65085422     iterations=     9 aa     -1.37528        -1.68292        0.234249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10932098     iterations=     9 aa     -1.49143         1.50625        -1.87574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65085422     iterations=    16 aa    -0.136794         1.14217         1.82971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28919444     iterations=    15 aa     0.331027E-01    -2.48953         1.69954    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90374383     iterations=    11 aa    -0.969444        0.117697        -1.25578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28123000     iterations=    10 aa    -0.338373        -1.75983       -0.586017    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90374383     iterations=    10 aa      1.59394         1.58114        0.243461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28123000     iterations=     7 aa      1.18079         1.10969        -1.67247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56170274     iterations=     8 aa    -0.158454        0.771119         1.43340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54795364     iterations=     9 aa    -0.817914        0.906390         2.66779    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91654675     iterations=    27 aa      1.32142        -1.65756       -0.448379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28782338     iterations=    15 aa     -1.38434         2.07062        0.622095    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91654675     iterations=    12 aa     0.177586         1.30377        -2.09216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87774965     iterations=     6 aa     -2.45283        0.945444E-01    0.933730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54219186     iterations=     9 aa     -1.42775        -1.76327         1.66030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24726910     iterations=    11 aa    -0.391118       -0.916042       -0.917935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28123000     iterations=     7 aa      1.05363        -1.45169        0.598802    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91654675     iterations=     9 aa     -1.01270       -0.898717         2.21011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23587953     iterations=     7 aa     -1.43312        0.348490        -2.71575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65085422     iterations=    10 aa      1.08914       -0.392623        -1.86343    
guidesymopt> BEST orientation guidesym value     -20.91654675     for aa     0.1775858711         1.303765064        -2.092163919     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8444411     RMS=    0.6235133485E-02
guidesymcheck> mean and sd:         0.4860257755        0.5099079706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.6246191800        2.6246191800       -3.7546672531
guidesymcheck> mean and sd:         0.4807077196        0.4778351700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.7599083111        3.1970136791       -3.3480007250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51150 E=    -120.644885920708     steps=  115 RMS= 0.64791E-02 Markov E=    -120.844441082496     t=     3094.4
guidesymopt> initial guidesym value for identity orientation=    -19.97886236    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74791211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17367198     iterations=    10 aa    -0.301558         2.30743        -1.98930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65484792     iterations=    10 aa      2.20375        0.290405E-01    0.903170    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83911496     iterations=    10 aa      1.16872         2.50350         1.65568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17367198     iterations=     7 aa    -0.898398        -1.76780         1.45802    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74791211     iterations=    16 aa      1.29905         1.84967        0.458741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23295823     iterations=     7 aa     0.115317        0.150988         1.74249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74791211     iterations=    12 aa     -1.22079         2.46856         1.36229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65484792     iterations=    14 aa      1.17464         1.15703        -2.76765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27552041     iterations=     6 aa    -0.209254         1.18629         1.46594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16058583     iterations=     8 aa      1.49789        0.880324        -1.65142    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83911496     iterations=     6 aa     0.377030         1.38186        -2.31051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30986770     iterations=    17 aa     -2.40042         2.21125        0.276387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63158843     iterations=    12 aa      1.90843         1.95377        -1.21500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45878974     iterations=     8 aa     0.676223         1.80692         2.56565    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83911496     iterations=     7 aa    -0.583082        0.964693       -0.920870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17367198     iterations=    12 aa      1.41281       -0.179636       -0.321869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22787513     iterations=    10 aa      2.35294         1.01700        -1.26219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22787513     iterations=    20 aa      1.07982       -0.427020         1.99889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93041246     iterations=     8 aa    -0.308176        -1.77213         1.24008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20806597     iterations=    16 aa     -1.91529       -0.407874        0.796753E-01
guidesymopt> BEST orientation guidesym value     -20.83911496     for aa     0.3770300324         1.381864957        -2.310505054     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6448859     RMS=    0.6479082632E-02
guidesymcheck> mean and sd:         0.4733100983        0.4717939849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2829961777        2.2829961777       -3.6990639770
guidesymcheck> mean and sd:         0.4863399354        0.5111606275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.0196033237        3.6031549408       -3.4068471197
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51151 E=    -119.308957119832     steps=   83 RMS= 0.51153E-02 Markov E=    -120.644885920708     t=     3094.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51152 E=    -120.727064459978     steps=  143 RMS= 0.70620E-02 Markov E=    -120.644885920708     t=     3094.5
guidesymopt> initial guidesym value for identity orientation=    -20.24209175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63232431    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76284379     iterations=    12 aa      1.64437         1.45512        0.171570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76284379     iterations=    13 aa    -0.892454        0.959539        -2.50498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33206668     iterations=    12 aa    -0.404837        0.475311         2.92213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24146480     iterations=    11 aa      1.28842        0.294200        0.501486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61355708     iterations=    12 aa    -0.451635E-01   -0.944125        -1.23327    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24706741     iterations=    16 aa    -0.437857        -2.28033         1.42288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13075914     iterations=     9 aa     -2.48340       -0.394056        0.152851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49854732     iterations=    14 aa     0.967316        -2.32270       -0.620893    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78067146     iterations=    13 aa     -1.15407       -0.595087         1.91365    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78067146     iterations=     6 aa    -0.741519        0.794995       -0.385682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69028548     iterations=     9 aa    -0.319548        0.874618         1.85538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24146480     iterations=    12 aa     -1.40777        -1.44485         1.17618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24706741     iterations=     8 aa     0.173105        -2.50366         1.64654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24146480     iterations=    15 aa     0.199962         1.86146         2.44852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24146480     iterations=    21 aa      1.26336       -0.357894       -0.352163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29448687     iterations=    13 aa     0.854979E-01     3.03781       -0.143201    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19591248     iterations=    16 aa      1.74319       -0.770649       -0.980188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63232431     iterations=    10 aa     0.245735        -3.12771       -0.251574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76284379     iterations=     9 aa     0.429244         2.30380        0.877761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49854732     iterations=    12 aa    -0.645758        0.337243       -0.173115E-01
guidesymopt> BEST orientation guidesym value     -20.78067146     for aa     -1.154071163       -0.5950865242         1.913645383     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7270645     RMS=    0.7062042266E-02
guidesymcheck> mean and sd:         0.4308356865        0.3454783270 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.5943135081        1.5943135081       -3.7012578496
      33        1.9577440610        1.9577440610       -3.8789589498
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51153 E=     -119.4259698178 steps=   61 RMS= 0.64060E-02                               t=     3094.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51154 E=     -119.0367863929 steps=   48 RMS= 0.53739E-02                               t=     3094.6
guidesymcheck> mean and sd:         0.4955241946        0.4839702632 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.8837335655        3.2339791368       -3.6118262886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51155 E=    -120.320394655450     steps=  107 RMS= 0.71093E-02 Markov E=    -120.727064459978     t=     3094.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51156 E=    -120.544442875785     steps=  125 RMS= 0.69848E-02 Markov E=    -120.727064459978     t=     3094.7
guidesymopt> initial guidesym value for identity orientation=    -20.31926977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89551471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42874336     iterations=    13 aa      1.83392        0.747962       -0.604364    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76784045     iterations=    15 aa    -0.235229       -0.965280        -1.55449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37050184     iterations=     9 aa    -0.853891        -1.15233         1.07506    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42874336     iterations=     7 aa     -1.40526        0.782377        -2.27159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26360931     iterations=     6 aa    -0.373902       -0.473945        -1.55031    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67815794     iterations=    16 aa      2.09124       -0.604926        0.727486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80204595     iterations=    17 aa     0.591841E-01     2.40731       -0.888581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30985217     iterations=     7 aa     0.333972        -1.14409        0.341769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31356627     iterations=    10 aa      1.53646       -0.455708         1.17482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45131020     iterations=    16 aa     0.516967        -1.70334        -1.90426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66837027     iterations=    14 aa     -1.46613        -1.59172        0.826457E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66837027     iterations=    13 aa     -2.24480       -0.247807       -0.722827    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44295467     iterations=     8 aa    -0.512617        -2.72149        -1.03139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26626313     iterations=    18 aa    -0.580484         1.08303         1.75526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45727029     iterations=     6 aa     0.630645        0.611737        -2.71230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45727029     iterations=    12 aa     0.254447        0.680621        -1.87894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84285743     iterations=    17 aa     0.914520       -0.802618E-01    -1.93842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31287037     iterations=    10 aa    -0.857636       -0.430201        -1.61239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84285743     iterations=    10 aa     -1.65117        -1.70687       -0.133757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68521113     iterations=    15 aa      2.79085        -1.10448       -0.135945    
guidesymopt> BEST orientation guidesym value     -20.89551471     for aa      2.238382591        0.1769447395       -0.5386528942     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5444429     RMS=    0.6984797065E-02
guidesymcheck> mean and sd:         0.4535427284        0.3417238489 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4865528257        0.3976254753 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8636350310        2.7988576784       -3.8903664037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51157 E=    -120.512093723063     steps=  110 RMS= 0.69376E-02 Markov E=    -120.544442875785     t=     3094.9
guidesymopt> initial guidesym value for identity orientation=    -20.38297858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93308205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52015141     iterations=    13 aa     0.958390       -0.102473         1.17380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16561511     iterations=    35 aa      1.54470       -0.729824        -1.46002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42497059     iterations=     9 aa     -1.43852         1.00483       -0.756449    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93308205     iterations=    14 aa      2.26145       -0.309447       -0.749644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68367506     iterations=     9 aa      1.34648        -2.84055       -0.268506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45458519     iterations=    24 aa     -1.84484        0.670729        0.631131E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93308205     iterations=    13 aa     0.490533        -1.24191         2.51543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46947192     iterations=    12 aa     0.286230       -0.644980        0.699084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46947192     iterations=     8 aa      1.03489        0.725196E-02     2.87386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49278801     iterations=    11 aa     -1.15098        -2.17959        -1.12680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21684532     iterations=     8 aa    -0.235867        -2.43117         1.49456    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93308205     iterations=     8 aa    -0.835559         2.48195         1.33880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46947192     iterations=    13 aa    -0.844783       -0.321913        -2.39271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79424755     iterations=    19 aa     -2.53628         1.20145        -1.09583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55636784     iterations=    11 aa    -0.179653E-01    -1.84597       -0.541703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49278801     iterations=    11 aa     -1.05440        0.148302         1.52212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79424755     iterations=     9 aa     -1.42428        -1.91504       -0.204681E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49278801     iterations=     7 aa     0.636132         1.00403        -2.11301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46947192     iterations=    22 aa      1.98057         1.71461       -0.744299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21775780     iterations=    13 aa     0.433058        -2.32607        0.266680    
guidesymopt> BEST orientation guidesym value     -20.93308205     for aa     0.4905333983        -1.241907890         2.515426347     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5120937     RMS=    0.6937628730E-02
guidesymcheck> mean and sd:         0.4724304828        0.3954957219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1351306952        2.1351306952       -3.8266202668
guidesymcheck> mean and sd:         0.4753363200        0.3714773219 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51158 E=    -120.160179264869     steps=  111 RMS= 0.63810E-02 Markov E=    -120.512093723063     t=     3095.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51159 E=    -120.141725033862     steps=  123 RMS= 0.64922E-02 Markov E=    -120.512093723063     t=     3095.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51160 E=    -120.346142635189     steps=   76 RMS= 0.78969E-02 Markov E=    -120.512093723063     t=     3095.1
guidesymopt> initial guidesym value for identity orientation=    -20.34824033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79707839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39180732     iterations=     7 aa      2.49928       -0.536216        0.609083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60776605     iterations=     9 aa      2.30148        0.654681         1.82390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25798522     iterations=    10 aa     0.767599         1.76030        -1.38912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40703550     iterations=     9 aa     -2.54502        -1.46300        0.578421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61962033     iterations=     8 aa    -0.109124         1.02428         1.59634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57375841     iterations=     8 aa      1.16055        0.834298        -2.74260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61962033     iterations=    13 aa     0.293764E-01    -2.36339        0.810046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49222266     iterations=    19 aa    -0.496520        -2.76236        0.342707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42145445     iterations=    15 aa     0.660323E-03     1.22980       -0.114464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57375841     iterations=    13 aa      2.26572       -0.480995        0.836414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43004664     iterations=     8 aa     -2.01566       -0.180801        0.556575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49222266     iterations=     9 aa     -1.31192        -2.42992        0.182949    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64319859     iterations=     9 aa      1.27948         2.69848        0.137644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40858379     iterations=     8 aa      1.79998       -0.861448        0.632725    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79707839     iterations=     6 aa     -1.04040        0.247525        -1.48121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60776605     iterations=    11 aa      1.62767        -1.02537        0.859678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60408435     iterations=    12 aa     0.720461       -0.440913        0.351172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39180732     iterations=     6 aa      2.21226        -1.14739        0.395096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52087277     iterations=    10 aa     -1.28179        -1.40174         1.35245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60776605     iterations=    15 aa      1.70430       -0.933063        0.940794    
guidesymopt> BEST orientation guidesym value     -20.79707839     for aa      1.426761395         1.670156771        0.3256171154     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3461426     RMS=    0.7896940474E-02
guidesymcheck> mean and sd:         0.4858122011        0.3347200966 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4974648142        0.3654777535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8123261152        2.7101640412       -3.8344931638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51161 E=    -119.833537541009     steps=   62 RMS= 0.69488E-02 Markov E=    -120.346142635189     t=     3095.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51162 E=    -119.019170877903     steps=  120 RMS= 0.73972E-02 Markov E=    -120.346142635189     t=     3095.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51163 E=    -119.770685313339     steps=  113 RMS= 0.74346E-02 Markov E=    -120.346142635189     t=     3095.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51164 E=    -120.345158001607     steps=   65 RMS= 0.77634E-02 Markov E=    -120.346142635189     t=     3095.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51165 E=    -118.713416967036     steps=  103 RMS= 0.64624E-02 Markov E=    -120.345158001607     t=     3095.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51166 E=    -119.579209186430     steps=   90 RMS= 0.59966E-02 Markov E=    -120.345158001607     t=     3095.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51167 E=    -120.315038315546     steps=   98 RMS= 0.65002E-02 Markov E=    -120.345158001607     t=     3095.5
guidesymopt> initial guidesym value for identity orientation=    -20.36746205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62265508    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45752279     iterations=    25 aa      1.79903         1.83241       -0.870956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36579367     iterations=    12 aa     0.932177        0.901325        -1.55326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45752279     iterations=    10 aa     0.221811       -0.747219        0.172811    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77918188     iterations=    11 aa      2.03902        -1.00830        0.519893    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00760598     iterations=     9 aa     0.370009E-01     1.35077         2.79685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53903730     iterations=     8 aa     0.635111       -0.580321        0.524710    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77918188     iterations=    16 aa    -0.107001        0.952777       -0.962103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53903730     iterations=    13 aa    -0.243271       -0.913104        -1.51467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24312722     iterations=    25 aa     -2.81848       -0.294463        0.505575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59573422     iterations=    14 aa     0.743146        0.537877       -0.108741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59615744     iterations=    11 aa     -1.63519        -1.48990       -0.483663E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24312722     iterations=     7 aa     -2.43083         1.22421        0.211097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26296471     iterations=    10 aa    -0.488833        -2.70537        -1.02895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17465579     iterations=    15 aa     0.997842         1.24110         2.00939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24216180     iterations=    13 aa    -0.406180         1.33888         1.40633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24216180     iterations=    13 aa     -1.30868         1.10129         2.30543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73541615     iterations=    14 aa    -0.549213         2.61447         1.26904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39933508     iterations=    10 aa      2.07455       -0.390852       -0.724710    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77918188     iterations=    11 aa     -1.02105        0.108498         1.53695    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77918188     iterations=    16 aa      1.41590        -1.71460        0.648820E-01
guidesymopt> BEST orientation guidesym value     -20.77918188     for aa      1.415903378        -1.714595857        0.6488195942E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3150383     RMS=    0.6500198665E-02
guidesymcheck> mean and sd:         0.4741007307        0.3660228791 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.6270972534        1.6270972534       -3.3937437122
       6        1.6486324586        1.6486324586       -3.2092387263
guidesymcheck> suggest replacing atom        6 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51168 E=     -119.8344094330 steps=  111 RMS= 0.69537E-02                               t=     3095.6
guidesymcheck> suggest replacing atom       37 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51169 E=     -120.6197365766 steps=   88 RMS= 0.70256E-02                               t=     3095.6
guidesymcheck> mean and sd:         0.5057455390        0.4040256177 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.7563124384        3.4049448970       -3.3369702912
      37        1.7770029257        3.4041001791       -3.4215158190
guidesymcheck> suggest replacing atom       37 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51170 E=     -119.7658123581 steps=   96 RMS= 0.76917E-02                               t=     3095.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51171 E=     -120.2789623383 steps=  112 RMS= 0.57773E-02                               t=     3095.8
guidesymcheck> new minimum improves the energy from     -120.3150383     to     -120.6197366    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51172 E=    -120.002291682155     steps=  133 RMS= 0.76324E-02 Markov E=    -120.619736576575     t=     3095.8
guidesymopt> initial guidesym value for identity orientation=    -20.37967816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48999412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17237447     iterations=     7 aa     -1.23505        -1.33116        0.673414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98001214     iterations=    16 aa      1.24660         1.01015        0.609821E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48999412     iterations=    10 aa      1.85318        -2.53491       -0.253992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42406094     iterations=     7 aa     -1.84302         1.11928         1.89104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08853564     iterations=     8 aa     -2.21276        0.565967       -0.253457    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57567946     iterations=    17 aa    -0.429762E-01   -0.895519        -1.05185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37468096     iterations=    13 aa     -1.15365        -1.55699       -0.339476    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57567946     iterations=    10 aa     0.136496       -0.859051       -0.668158    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52946076     iterations=    12 aa     -2.50907       -0.879973        0.990423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29350067     iterations=    13 aa     -1.02294        0.775884         1.54016    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79799356     iterations=    11 aa     -1.16255        -2.19711        -1.08185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67678355     iterations=    12 aa    -0.285994        -2.28004        -1.07895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20060941     iterations=    13 aa     0.189032        -1.39391        -1.95644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52782958     iterations=    16 aa     0.777049       -0.405819         1.65971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66107872     iterations=    16 aa     0.746475        0.572554       -0.837752E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41135106     iterations=    15 aa      1.20404        -2.78313        0.332582E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36348092     iterations=    11 aa     0.925812        -1.32350        -1.15586    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41445184     iterations=    12 aa      1.56509         1.15975       -0.327908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66107872     iterations=     6 aa    -0.142685         1.09562         1.83008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48999412     iterations=    12 aa    -0.146439       -0.717811E-01   -0.458207    
guidesymopt> BEST orientation guidesym value     -20.79799356     for aa     -1.162546731        -2.197113522        -1.081850084     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6197366     RMS=    0.7632448210E-02
guidesymcheck> mean and sd:         0.4792709953        0.3945965828 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        2.0165616523        2.0165616523       -3.3369702912
      37        2.0421542120        2.0421542120       -3.4215158190
guidesymcheck> suggest replacing atom       37 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51173 E=     -120.6146453110 steps=   88 RMS= 0.49840E-02                               t=     3095.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51174 E=     -119.9982248703 steps=  101 RMS= 0.59476E-02                               t=     3096.0
guidesymcheck> mean and sd:         0.5091132628        0.4083804507 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.1937370854        4.2358912974       -3.2876149573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51175 E=    -119.999312896540     steps=  105 RMS= 0.51876E-02 Markov E=    -120.619736576575     t=     3096.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51176 E=    -119.713865466249     steps=   96 RMS= 0.59289E-02 Markov E=    -120.619736576575     t=     3096.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51177 E=    -119.951163118457     steps=  129 RMS= 0.66145E-02 Markov E=    -120.619736576575     t=     3096.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51178 E=    -120.133519925796     steps=   86 RMS= 0.59973E-02 Markov E=    -120.619736576575     t=     3096.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51179 E=    -120.638728374230     steps=   67 RMS= 0.71470E-02 Markov E=    -120.619736576575     t=     3096.3
guidesymopt> initial guidesym value for identity orientation=    -20.42167532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51208078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89783097     iterations=    17 aa      1.83929         2.51268         1.52814    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12586974     iterations=     7 aa      1.50164        0.402540       -0.601459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47430012     iterations=     8 aa     -1.67057       -0.358290        -1.62145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31831998     iterations=    13 aa      1.95012        0.186898        -2.02692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24502420     iterations=    13 aa    -0.206314        0.566828         2.44772    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98948071     iterations=    14 aa    -0.628884         1.33687        -2.85364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89783097     iterations=    11 aa      1.64119        -1.45325        0.301467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64617803     iterations=    10 aa      2.10760         1.65580        -1.49116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44342582     iterations=     9 aa     -1.72853         1.21534        0.111258E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51208078     iterations=    20 aa    -0.760204        -2.31647        0.282531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89783097     iterations=    19 aa     0.132902         1.03651        -1.29687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62897578     iterations=     9 aa      1.44543        0.670535         1.01667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21902183     iterations=    17 aa     0.703988         1.31931         1.17411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37008792     iterations=     7 aa    -0.338982E-01    0.448112        -2.82177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79292147     iterations=    19 aa     -1.80057         2.17824        -1.45170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44342582     iterations=    10 aa     -1.83739         1.04840        0.123621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89783097     iterations=    14 aa      2.04362       -0.936377        0.626368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79292147     iterations=    16 aa     0.976973        -2.35913         1.23879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56615514     iterations=     7 aa      3.04453       -0.143733E-01    -1.19474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62897578     iterations=    11 aa     0.974528        -1.29119        -1.13817    
guidesymopt> BEST orientation guidesym value     -20.98948071     for aa    -0.6288838562         1.336868166        -2.853641124     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6387284     RMS=    0.7146968433E-02
guidesymcheck> mean and sd:         0.4521064205        0.3040490560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.3878591102        1.3878591102       -3.3704140654
guidesymcheck> mean and sd:         0.4449035921        0.2799513973 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51180 E=    -120.377678275840     steps=   91 RMS= 0.68991E-02 Markov E=    -120.638728374230     t=     3096.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51181 E=    -119.616558302657     steps=  115 RMS= 0.59425E-02 Markov E=    -120.638728374230     t=     3096.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51182 E=    -120.487466217068     steps=   98 RMS= 0.58621E-02 Markov E=    -120.638728374230     t=     3096.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51183 E=    -120.349923070370     steps=   67 RMS= 0.48187E-02 Markov E=    -120.638728374230     t=     3096.5
guidesymopt> initial guidesym value for identity orientation=    -20.42967209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97864803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46284015     iterations=    13 aa     -1.84905         2.74702       -0.430727E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51872507     iterations=    21 aa      1.03010       -0.562460         2.38693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56244406     iterations=    23 aa     0.960955        -1.26480        -1.05326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35149069     iterations=    10 aa    -0.437125        -1.53536        -1.29556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28111747     iterations=    11 aa      1.28125         1.86175         1.19397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88423545     iterations=     9 aa     0.931123       -0.811687        -2.18681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31251789     iterations=     7 aa     -1.56567        -2.16840        0.203729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45481916     iterations=     9 aa      1.27040         1.18211       -0.756113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51984803     iterations=     8 aa     0.706708         1.02217        0.133689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44395609     iterations=    12 aa    -0.327517         1.25012         1.11203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45481916     iterations=     8 aa    -0.567228        -1.35129       -0.134011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27452793     iterations=     9 aa     0.512646E-01     1.46906        -1.52650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37272987     iterations=    16 aa      2.37646        0.538768        0.512593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62000144     iterations=    11 aa     0.405098        0.685702        -1.89522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34594225     iterations=    16 aa     0.525670        0.233551         2.44665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35149069     iterations=    20 aa    -0.799858E-01    -1.52425       -0.943008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88423545     iterations=     9 aa    -0.134426E-01     1.17659         1.96845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62000144     iterations=    11 aa      2.58968       -0.497378        0.739589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88423545     iterations=    18 aa      1.01870       -0.428468        -1.62836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88423545     iterations=    11 aa     0.233517E-02     1.17101         1.94500    
guidesymopt> BEST orientation guidesym value     -20.97864803     for aa     -1.000696143        0.6373311140        -1.998455089     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3499231     RMS=    0.4818681984E-02
guidesymcheck> mean and sd:         0.4972568119        0.4194398070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.3980725545        2.3980725545       -3.5174899880
guidesymcheck> mean and sd:         0.4683335566        0.3604368813 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7474626704        2.7602792900       -3.0166176684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51184 E=    -120.360713195956     steps=  132 RMS= 0.63448E-02 Markov E=    -120.349923070370     t=     3096.6
guidesymopt> initial guidesym value for identity orientation=    -20.37145577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55561429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33530183     iterations=    13 aa      1.23806        -1.21464        -1.87383    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99055433     iterations=    14 aa      2.38204       -0.212229         1.00017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97602445     iterations=    10 aa    -0.811783         1.06860        -2.50089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40921918     iterations=     8 aa     -1.70208         1.21674       -0.963579E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99055433     iterations=     9 aa     0.903628        0.901727        -2.39285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86290845     iterations=     9 aa     -2.03035         1.51508        -1.23185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50835582     iterations=     9 aa      2.95206       -0.396826       -0.201800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47240228     iterations=    10 aa      2.00076        0.552226        -2.70657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42947901     iterations=     8 aa      2.09223       -0.766864         1.96320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42947901     iterations=     9 aa      1.43594        -1.32444         1.50337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27245280     iterations=     7 aa      1.45769        -1.06777       -0.223343    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99055433     iterations=    11 aa     -2.39461        -1.43464        -1.44572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48627342     iterations=    14 aa     -2.39390        -1.89658       -0.460534    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99055433     iterations=     9 aa      1.41677        -1.67219        0.181860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61569462     iterations=    17 aa    -0.701736         2.29997        0.778569E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67462006     iterations=    17 aa    -0.983267       -0.717908        -2.61759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67668569     iterations=     9 aa    -0.732322        -2.47306       -0.578802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48627342     iterations=     6 aa     -2.81757        -1.34109       -0.477291    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52739033     iterations=    19 aa     0.988712        -2.01284         1.40575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44550494     iterations=    11 aa    -0.552237        -1.07365        0.535319    
guidesymopt> BEST orientation guidesym value     -20.99055433     for aa     0.9036279349        0.9017273651        -2.392853656     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3607132     RMS=    0.6344848860E-02
guidesymcheck> mean and sd:         0.4761960395        0.4261650159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.3384193641        2.3384193641       -3.5616377905
guidesymcheck> mean and sd:         0.4913597768        0.4553845559 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.8587708712        2.4984583280       -3.1148441291
      37        2.3662550940        4.7046744581       -3.5616377905
guidesymcheck> suggest replacing atom       37 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51185 E=     -120.4829251530 steps=   90 RMS= 0.75628E-02                               t=     3096.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51186 E=     -119.7435311002 steps=   67 RMS= 0.62406E-02                               t=     3096.7
guidesymcheck> new minimum improves the energy from     -120.3607132     to     -120.4829252    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51187 E=    -120.462428610379     steps=   66 RMS= 0.75783E-02 Markov E=    -120.482925152983     t=     3096.8
guidesymopt> initial guidesym value for identity orientation=    -20.47523757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52411109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34620263     iterations=     9 aa     0.124369        0.357058        0.945943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76354978     iterations=    20 aa    -0.655118         2.14641       -0.187896    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89248362     iterations=    21 aa      2.30542       -0.705075       -0.938262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48510209     iterations=    12 aa      1.31913         1.10605         1.43468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76354978     iterations=    23 aa     -2.58353       -0.688652         1.27007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72334151     iterations=    12 aa     -1.64325        -1.42412        -1.26194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76354978     iterations=    24 aa     0.226886       -0.882168       -0.405316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72846078     iterations=     6 aa      1.03059        0.111527E-01     2.61278    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89248362     iterations=     9 aa    -0.881428        0.940941        -2.57900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72334151     iterations=    11 aa    -0.234440         1.18696        0.958116E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72334151     iterations=    10 aa      2.43292       -0.817333E-01     1.65680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58934868     iterations=    13 aa      1.18154        -1.00013        -2.84462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54117360     iterations=     9 aa     -1.66567       -0.571783        -1.65165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22018680     iterations=     8 aa    -0.498827       -0.276466         1.37359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33123689     iterations=     8 aa     0.332257        -1.91107        -1.07531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34620263     iterations=     8 aa     0.182600        0.320999        0.586171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71276346     iterations=    11 aa     -2.17040        0.483558E-02    0.747314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78291483     iterations=     8 aa     -1.00909        0.308580E-01     1.33845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35070554     iterations=    13 aa    -0.659265E-01   -0.488230        -1.63895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50541715     iterations=    13 aa      1.73813        -2.03800        0.953844    
guidesymopt> BEST orientation guidesym value     -20.89248362     for aa      2.305417456       -0.7050748931       -0.9382618408     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4624286     RMS=    0.7578274187E-02
guidesymcheck> mean and sd:         0.4867200629        0.4005580160 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.8324986069        1.8324986069       -3.1497580744
       6        2.2918909103        2.2918909103       -3.6313492767
guidesymcheck> suggest replacing atom        6 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51188 E=     -119.0819803006 steps=   42 RMS= 0.69444E-02                               t=     3096.8
guidesymcheck> suggest replacing atom       14 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51189 E=     -120.4626288643 steps=   58 RMS= 0.73745E-02                               t=     3096.9
guidesymcheck> mean and sd:         0.4953291647        0.4233745831 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.8235122152        2.6287706193       -3.3067417836
      37        2.5078643672        3.4008232397       -3.5113725415
guidesymcheck> suggest replacing atom       37 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51190 E=     -118.6233919953 steps=   64 RMS= 0.76214E-02                               t=     3096.9
guidesymcheck> suggest replacing atom       52 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51191 E=     -120.6417258095 steps=  142 RMS= 0.68828E-02                               t=     3097.0
guidesymcheck> new minimum improves the energy from     -120.4624286     to     -120.6417258    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51192 E=    -119.998951903758     steps=   60 RMS= 0.74299E-02 Markov E=    -120.641725809485     t=     3097.0
guidesymopt> initial guidesym value for identity orientation=    -20.32639661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71812246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44237182     iterations=    14 aa      1.73652        0.355835        -2.52007    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71812246     iterations=    17 aa    -0.139714         2.46089         1.04219    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80263228     iterations=    11 aa     0.940181       -0.417806        0.911819    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98594912     iterations=    14 aa     0.137732         1.03335        -1.13265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05593386     iterations=     7 aa    -0.672392E-01    -1.84713         2.18563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45994993     iterations=    10 aa     0.489621        -1.08150       -0.606666E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26132572     iterations=     7 aa      1.77022        0.839974        -1.13805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00671349     iterations=     9 aa      2.44367        0.147526        0.128138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53125160     iterations=     9 aa    -0.404028       -0.391047E-01    -1.53177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71812246     iterations=    17 aa    -0.884923        0.924044        -2.55168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25116540     iterations=    14 aa      1.26207        0.735062       -0.944954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25116540     iterations=    11 aa     -1.32575         1.20528         2.06650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52743241     iterations=    26 aa     0.342344       -0.653550        0.731641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71812246     iterations=    17 aa    -0.993084        0.130149        -1.35507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71812246     iterations=    22 aa      1.00169        -1.12083         3.01291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48639352     iterations=    19 aa      1.50310       -0.188167        0.116518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45994993     iterations=     8 aa     0.319731E-01     2.00705       -0.619934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44536398     iterations=    11 aa      3.15409       -0.259686       -0.128355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23365202     iterations=     9 aa    -0.256313       -0.433498        -2.52695    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98594912     iterations=    10 aa     -2.25854        -1.47466        -1.43527    
guidesymopt> BEST orientation guidesym value     -20.98594912     for aa     0.1377317209         1.033351197        -1.132650715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6417258     RMS=    0.7429935136E-02
guidesymcheck> mean and sd:         0.4339878843        0.3327030741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4176084552        0.3226420918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5050091662        1.7383069472       -3.0998172871
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51193 E=    -120.937293255205     steps=   94 RMS= 0.77670E-02 Markov E=    -120.641725809485     t=     3097.1
guidesymopt> initial guidesym value for identity orientation=    -20.30866459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37079088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14088049     iterations=    12 aa      2.23092        0.228483        -1.55194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23250308     iterations=     9 aa      1.38047        0.295176       -0.454120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99964370     iterations=     7 aa      1.44853        -2.18539       -0.662649    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54094588     iterations=    13 aa     0.721616        0.711295        0.242202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52288358     iterations=    14 aa     0.173552        -1.15536         2.01790    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73491298     iterations=    16 aa     0.969303       -0.217907         1.13297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54094588     iterations=    15 aa    -0.249689         1.21357         2.02405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54094588     iterations=     9 aa     -1.70380        -1.28010       -0.146467E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54094588     iterations=     7 aa    -0.426473         1.23329         2.24482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33126893     iterations=    11 aa     0.792726        0.438517        -1.32854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43255518     iterations=     7 aa    -0.386158       -0.919870E-01    -1.13270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24068342     iterations=     6 aa      2.91401       -0.277600        0.394068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30026955     iterations=    10 aa     0.957570        0.617998E-01   -0.504362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52288358     iterations=    25 aa    -0.218536        -1.02378         1.37760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26290655     iterations=    10 aa      2.73653        -1.25546        0.137706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16398859     iterations=     9 aa     -2.43567         1.18181        0.553067E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48319144     iterations=    12 aa      1.10510        -1.13103       -0.921668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73067953     iterations=    10 aa     0.422821       -0.995276       -0.760724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48319144     iterations=     8 aa    -0.572999         1.80516        -1.54039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48319144     iterations=    14 aa     -1.23123        -1.47247         1.60069    
guidesymopt> BEST orientation guidesym value     -20.73491298     for aa     0.9693030709       -0.2179070437         1.132973838     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9372933     RMS=    0.7767047519E-02
guidesymcheck> mean and sd:         0.4851135319        0.3479705380 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4918964658        0.3815157045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1255347230        3.2455901703       -3.3723410885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51194 E=    -119.629976343080     steps=  108 RMS= 0.72981E-02 Markov E=    -120.937293255205     t=     3097.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51195 E=    -120.895455882748     steps=   61 RMS= 0.64645E-02 Markov E=    -120.937293255205     t=     3097.2
guidesymopt> initial guidesym value for identity orientation=    -20.16205923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02075806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12466015     iterations=     6 aa    -0.503544        -1.83635        0.182962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10758486     iterations=    14 aa     -1.70400         1.38456         1.45347    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02075806     iterations=    14 aa      1.10717        0.171951         1.76585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31534446     iterations=     5 aa    -0.974776        -1.26572        -1.84747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36742760     iterations=    11 aa     -1.29530        -2.73657       -0.211141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72604513     iterations=     8 aa    -0.154701        0.997693       -0.690408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25064474     iterations=     6 aa    -0.656483         1.07410        0.690274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26579977     iterations=     8 aa     0.973429        -2.23384        0.745245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46965467     iterations=    29 aa    -0.869053        -1.87881        0.434871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50002669     iterations=    16 aa      1.31164        0.402494        -1.00088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15777708     iterations=    13 aa      1.16059         1.39001        -1.88216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36742760     iterations=    10 aa     -3.08973       -0.720520       -0.270464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36742760     iterations=     9 aa     -1.46358        -2.65950       -0.221202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10758486     iterations=     9 aa     -1.44673       -0.393075        -1.79057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19440094     iterations=    28 aa     -1.80581        0.809191        -1.29246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64245169     iterations=    14 aa     -1.02243        0.327783        0.926853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17649382     iterations=    10 aa      1.49685       -0.803820         1.81324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19440094     iterations=    18 aa      1.13458        0.769262        0.150206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72604513     iterations=    12 aa      2.25427       -0.506004        0.908511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19440094     iterations=     8 aa    -0.644011         1.73591         2.24240    
guidesymopt> BEST orientation guidesym value     -21.02075806     for aa      1.107165035        0.1719513701         1.765849220     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8954559     RMS=    0.6464471273E-02
guidesymcheck> mean and sd:         0.4564154653        0.3727586482 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4434810843        0.3823260897 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6270215631        2.6508409814       -3.3103343761
      23        1.6481729627        2.8019746543       -3.1072372071
guidesymcheck> suggest replacing atom       23 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51196 E=     -119.6328903040 steps=   52 RMS= 0.76723E-02                               t=     3097.3
guidesymcheck> suggest replacing atom       14 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51197 E=     -119.8163871840 steps=   62 RMS= 0.75564E-02                               t=     3097.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51198 E=    -118.885519371082     steps=   67 RMS= 0.76665E-02 Markov E=    -120.895455882748     t=     3097.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51199 E=    -120.831573128796     steps=   62 RMS= 0.71516E-02 Markov E=    -120.895455882748     t=     3097.4
guidesymopt> initial guidesym value for identity orientation=    -20.13507197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11838087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44818095     iterations=     8 aa    -0.554338        0.690540E-01    -1.62865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15369794     iterations=     9 aa     -1.79010        -1.02771       -0.951334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56717376     iterations=     7 aa     0.987636        0.850073       -0.314089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56717376     iterations=    12 aa     -1.67861       -0.859523       -0.583958    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11838087     iterations=    15 aa    -0.650552E-01    -1.07821        -1.47128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24410589     iterations=    24 aa     -1.56097       -0.849874       -0.347856E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11037031     iterations=    14 aa      1.87459        0.735655        -1.15267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25599222     iterations=    13 aa     0.240937         1.46075        0.557884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11037031     iterations=    17 aa      2.33732       -0.601866        -1.82896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62043345     iterations=    14 aa      1.37727        -1.60574       -0.643911E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34520077     iterations=    11 aa      3.04206        0.396924        -1.02384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43925269     iterations=    20 aa      1.65763        0.181650        0.743547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24462772     iterations=     9 aa      2.03372       -0.742761E-01    -2.16510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56717376     iterations=     9 aa     -1.87757       -0.490496       -0.876516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00797555     iterations=    12 aa     -1.40087        0.139942       -0.309148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11037031     iterations=    10 aa    -0.519749        -1.19372       -0.111077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22736342     iterations=    10 aa      2.54932         1.01512       -0.874146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27556047     iterations=    10 aa    -0.245676       -0.578882E-02    0.514023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62043345     iterations=    18 aa    -0.953183        0.439268        0.683527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80276054     iterations=    12 aa    -0.134740        0.931136       -0.746430    
guidesymopt> BEST orientation guidesym value     -21.11838087     for aa    -0.6505519487E-01    -1.078207329        -1.471276523     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8315731     RMS=    0.7151551101E-02
guidesymcheck> mean and sd:         0.4399115107        0.3746847291 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314356483        0.3867087798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6631942397        2.8103902419       -3.2196386033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51200 E=    -120.084541830458     steps=   70 RMS= 0.65324E-02 Markov E=    -120.831573128796     t=     3097.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51201 E=    -120.227266033911     steps=  130 RMS= 0.54278E-02 Markov E=    -120.831573128796     t=     3097.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51202 E=    -120.651404532563     steps=  123 RMS= 0.67851E-02 Markov E=    -120.831573128796     t=     3097.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51203 E=    -119.918309820031     steps=  119 RMS= 0.66555E-02 Markov E=    -120.831573128796     t=     3097.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51204 E=    -120.883072791569     steps=   83 RMS= 0.71875E-02 Markov E=    -120.831573128796     t=     3097.8
guidesymopt> initial guidesym value for identity orientation=    -20.20676959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02719200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40001869     iterations=     8 aa    -0.186304        0.177915        -1.20820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83885491     iterations=    12 aa    -0.412448E-01    0.959165       -0.945595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40001869     iterations=    10 aa    -0.196430       -0.204622         1.91121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54949380     iterations=     9 aa     0.301855         1.01423         1.34169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42379579     iterations=     7 aa     0.301457       -0.448361         2.66798    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10535218     iterations=     6 aa      1.20112        -2.39520       -0.757730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83885491     iterations=    12 aa     -2.25325        -1.60115        -1.36891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40001869     iterations=     8 aa      2.86966       -0.414723        0.409845E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40001869     iterations=     9 aa      2.21193         1.99067        0.280858    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42387111     iterations=    17 aa     -1.12979         1.13149       -0.666360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13294090     iterations=    19 aa     -2.20459        0.366785         1.99502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83885491     iterations=    13 aa     -1.96259        -1.81263        -1.30140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04169555     iterations=     8 aa     -1.22263       -0.732854        -1.67557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83885491     iterations=    12 aa    -0.243747        0.901123       -0.536990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16500549     iterations=    10 aa     -1.89917       -0.863217        -1.04879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54768870     iterations=    13 aa    -0.643900        -1.75554        0.444544    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02719200     iterations=    11 aa     0.765299       -0.594633        0.307298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40001869     iterations=     6 aa    -0.150785       -0.276772         2.43916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54949380     iterations=    14 aa    -0.519608         1.24918         2.53139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36212876     iterations=    10 aa     0.685968        -2.91518       -0.486645E-01
guidesymopt> BEST orientation guidesym value     -21.02719200     for aa     0.7652992841       -0.5946330258        0.3072982269     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8830728     RMS=    0.7187476762E-02
guidesymcheck> mean and sd:         0.4426165909        0.3562750715 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4491857407        0.3878594263 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51205 E=    -120.687420676931     steps=   97 RMS= 0.65851E-02 Markov E=    -120.883072791569     t=     3097.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51206 E=    -119.389062298888     steps=  112 RMS= 0.53643E-02 Markov E=    -120.883072791569     t=     3097.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51207 E=    -120.964508259798     steps=   64 RMS= 0.78050E-02 Markov E=    -120.883072791569     t=     3097.9
guidesymopt> initial guidesym value for identity orientation=    -20.08633689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86093185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58332450     iterations=    13 aa    -0.800946       -0.413625       -0.687528E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37503137     iterations=    13 aa     -1.55233        0.149674        0.420126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40997997     iterations=    10 aa      2.51733         1.07053       -0.166199    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86093185     iterations=    14 aa     0.955466       -0.310536        0.919595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53670323     iterations=     6 aa    -0.625638         1.22612         2.22689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20729865     iterations=    10 aa      2.79324        -1.08950        0.163615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34504331     iterations=     8 aa    -0.754916        -1.70924        0.347402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40997997     iterations=    12 aa    -0.607117         2.83367        0.545947    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86093185     iterations=     7 aa    -0.511899        -1.10240        -2.15246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37503137     iterations=    19 aa    -0.581651         1.61116        -1.33592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16503906     iterations=     8 aa    -0.518411        -1.80458        -2.23935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53670323     iterations=    11 aa     0.104336        -2.24096        0.985175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78180814     iterations=    21 aa      2.46979         1.20288         1.34494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78180814     iterations=    10 aa    -0.414740        0.815493       -0.142701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58332450     iterations=     8 aa     0.335690E-02    -1.08181         1.95087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20759941     iterations=     7 aa      1.60498         2.61720       -0.160089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37503137     iterations=    27 aa     0.661260E-02    -1.95136        -1.77542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37053176     iterations=     9 aa    -0.790201        0.963988       -0.634635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58332450     iterations=    14 aa      2.31350       -0.334353       -0.690848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53811565     iterations=    12 aa     0.564768        -2.09480       -0.603939    
guidesymopt> BEST orientation guidesym value     -20.86093185     for aa    -0.5118992166        -1.102399040        -2.152464488     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9645083     RMS=    0.7804981767E-02
guidesymcheck> mean and sd:         0.4502099666        0.3396409412 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4621994699        0.3804490019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.7688050724        3.0495539341       -3.3127379723
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51208 E=    -119.472890767544     steps=   88 RMS= 0.76605E-02 Markov E=    -120.964508259798     t=     3098.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51209 E=    -118.935328794055     steps=  110 RMS= 0.79210E-02 Markov E=    -120.964508259798     t=     3098.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51210 E=    -119.765848725760     steps=   88 RMS= 0.73280E-02 Markov E=    -120.964508259798     t=     3098.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51211 E=    -120.962809178699     steps=   75 RMS= 0.71036E-02 Markov E=    -120.964508259798     t=     3098.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51212 E=    -120.962851048363     steps=   51 RMS= 0.63644E-02 Markov E=    -120.962809178699     t=     3098.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51213 E=    -118.640896126133     steps=   98 RMS= 0.69330E-02 Markov E=    -120.962851048363     t=     3098.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51214 E=    -120.897403551333     steps=   52 RMS= 0.70679E-02 Markov E=    -120.962851048363     t=     3098.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51215 E=    -120.963404718119     steps=   72 RMS= 0.65329E-02 Markov E=    -120.962851048363     t=     3098.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51216 E=    -120.400825256205     steps=   70 RMS= 0.46560E-02 Markov E=    -120.963404718119     t=     3098.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51217 E=    -120.237874615645     steps=  119 RMS= 0.71282E-02 Markov E=    -120.963404718119     t=     3098.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51218 E=    -120.964368793325     steps=   67 RMS= 0.71719E-02 Markov E=    -120.963404718119     t=     3098.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51219 E=    -120.131376588413     steps=  104 RMS= 0.64110E-02 Markov E=    -120.964368793325     t=     3098.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51220 E=    -119.561833131599     steps=   82 RMS= 0.76040E-02 Markov E=    -120.964368793325     t=     3098.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51221 E=    -120.666765126954     steps=   84 RMS= 0.60766E-02 Markov E=    -120.964368793325     t=     3098.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51222 E=    -119.449963749400     steps=  105 RMS= 0.71109E-02 Markov E=    -120.964368793325     t=     3098.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51223 E=    -119.544485863937     steps=   65 RMS= 0.45983E-02 Markov E=    -120.964368793325     t=     3098.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51224 E=    -120.095167121084     steps=  121 RMS= 0.76516E-02 Markov E=    -120.964368793325     t=     3098.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51225 E=    -120.964041983065     steps=   85 RMS= 0.72044E-02 Markov E=    -120.964368793325     t=     3098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51226 E=    -120.413844813054     steps=   77 RMS= 0.77018E-02 Markov E=    -120.964041983065     t=     3098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51227 E=    -120.404965665060     steps=   93 RMS= 0.45576E-02 Markov E=    -120.964041983065     t=     3099.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51228 E=    -120.896684339526     steps=   74 RMS= 0.69667E-02 Markov E=    -120.964041983065     t=     3099.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17391366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91260417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56482692     iterations=     9 aa     0.502431        0.946960        0.571955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70085903     iterations=    15 aa      1.96872         1.93066         1.56461    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91260417     iterations=    10 aa      1.13328        0.324264         2.00776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85893690     iterations=    12 aa      2.29347       -0.547491        0.824450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14818378     iterations=    13 aa    -0.644712        -1.01352       -0.561384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50938179     iterations=     8 aa     -1.82061        -1.17161        0.355045E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38318062     iterations=    12 aa    -0.762122       -0.373296        -2.75520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85893690     iterations=    21 aa     0.694595        -2.12107       -0.263361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50938179     iterations=    14 aa      2.11154        -2.12062         1.54360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85893690     iterations=    10 aa     -1.89573        -1.85539        -1.28706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85893690     iterations=    13 aa     -1.08005        0.268564E-01     1.81699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00795621     iterations=     7 aa     -1.06122       -0.844385        0.593313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65085951     iterations=    15 aa    -0.933264        0.511613        -1.91633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31075667     iterations=     7 aa     0.996291        0.133980        -1.99498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65085951     iterations=     9 aa      1.86123        -1.90773        -1.24089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41747047     iterations=    12 aa      1.55063       -0.273016        0.286063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15114761     iterations=     5 aa     -1.68168       -0.690407       -0.214412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21760688     iterations=     9 aa    -0.527477         2.38214        -1.11315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29064948     iterations=     9 aa    -0.227887       -0.146046         1.55911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39425680     iterations=     7 aa    -0.416381       -0.735361E-01    -1.26871    
guidesymopt> BEST orientation guidesym value     -20.91260417     for aa      1.133277665        0.3242639912         2.007759947     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8966843     RMS=    0.6966678494E-02
guidesymcheck> mean and sd:         0.4635210535        0.3973733129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0777081606        2.0777081606       -3.3229253959
guidesymcheck> mean and sd:         0.4514678615        0.3695969197 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51229 E=    -118.921456007868     steps=   90 RMS= 0.73147E-02 Markov E=    -120.896684339526     t=     3099.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51230 E=    -120.883493024554     steps=   55 RMS= 0.67143E-02 Markov E=    -120.896684339526     t=     3099.1
guidesymopt> initial guidesym value for identity orientation=    -20.23665057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94745565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21522149     iterations=    12 aa    -0.229156       -0.331141       -0.919147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30806256     iterations=    10 aa     -2.89840        0.998964        0.128913    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94745565     iterations=    11 aa     -1.12502       -0.973480        -2.85835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54201724     iterations=    18 aa     0.613546         2.34376        0.441340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53197712     iterations=    12 aa     -2.04317         1.24781        -1.79625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90557248     iterations=    11 aa     0.318238        0.991379        -1.60145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54500568     iterations=    12 aa     0.196908        -2.43801         1.15704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46131301     iterations=    15 aa     0.931580         1.93551         2.12062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42867680     iterations=     7 aa     0.206430       -0.452504         2.31625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22859524     iterations=     8 aa     -1.24576        -1.21001       -0.984892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16678561     iterations=     9 aa     -1.65738        0.859325        0.937027    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94745565     iterations=    13 aa     -2.28710        -1.20674         1.29464    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94745565     iterations=    10 aa    -0.327016        -1.09675        -1.90777    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30806256     iterations=     8 aa     0.116159E-01   -0.112302       -0.562641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27073384     iterations=     9 aa     -1.20817        -1.70303       -0.997384    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94745565     iterations=    10 aa    -0.144027         2.28924       -0.764649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90557248     iterations=    14 aa     0.899055        -2.03400       -0.157573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57543767     iterations=    12 aa    -0.456341         1.22618         2.06025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12115475     iterations=    10 aa     -1.34344        0.865250        0.770561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45390458     iterations=    13 aa     0.327621       -0.518793        0.519198    
guidesymopt> BEST orientation guidesym value     -20.94745565     for aa    -0.3270155012        -1.096753368        -1.907772426     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8834930     RMS=    0.6714319542E-02
guidesymcheck> mean and sd:         0.4625836379        0.3860293438 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0124787371        2.0124787371       -3.3521410017
guidesymcheck> mean and sd:         0.4430150851        0.3556602030 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51231 E=    -120.889167923798     steps=  112 RMS= 0.61685E-02 Markov E=    -120.883493024554     t=     3099.2
guidesymopt> initial guidesym value for identity orientation=    -20.26533922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56184578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49793599     iterations=    20 aa     -2.23551       -0.105219       -0.900870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49793599     iterations=    18 aa     0.715919        -2.25456         1.18546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15410273     iterations=     8 aa    -0.422608        -2.18787         1.70513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21260428     iterations=     9 aa     -2.21503        -1.81547        0.948396E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42903645     iterations=    16 aa    -0.299181       -0.761298        0.664052    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83259743     iterations=    13 aa    -0.180808         2.31806       -0.774883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44160620     iterations=    11 aa      1.49222        0.728073         1.25740    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83259743     iterations=    13 aa     0.404173       -0.864707       -0.668724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17892704     iterations=    12 aa     0.267768        0.115450         1.88153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23078625     iterations=    14 aa     -2.17193       -0.104815        0.378707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10908473     iterations=    11 aa     -1.48396        0.175994        -1.24896    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87050464     iterations=    13 aa     -2.34510        -1.64600        -1.21947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49793599     iterations=    12 aa     -1.88463       -0.979533       -0.410285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49793599     iterations=    19 aa     0.564027        -2.26375         1.12505    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87050464     iterations=    12 aa      1.63692        -1.67857        0.194734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21260428     iterations=     6 aa     0.152556        0.259074         1.16359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44160620     iterations=     7 aa     0.912159        -1.31517       -0.977058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49793599     iterations=    11 aa     0.928886        0.512467       -0.575341    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87050464     iterations=     9 aa    -0.603623        0.545992        0.489315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29046534     iterations=     9 aa      2.05144        -2.28725        0.103667E-01
guidesymopt> BEST orientation guidesym value     -20.87050464     for aa      1.636915259        -1.678569434        0.1947335634     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8891679     RMS=    0.6168462048E-02
guidesymcheck> mean and sd:         0.4633638991        0.4346007142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.1956644047        2.1956644047       -3.4715676603
guidesymcheck> mean and sd:         0.4995220728        0.4779344131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.3749094486        2.7342659193       -3.5775644763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51232 E=    -120.942987651007     steps=   59 RMS= 0.64537E-02 Markov E=    -120.889167923798     t=     3099.3
guidesymopt> initial guidesym value for identity orientation=    -20.20560303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57447088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14656424     iterations=     8 aa     -1.12086       -0.824909        0.304293E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92815414     iterations=    15 aa    -0.334293        -2.40802       -0.707818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10749639     iterations=     7 aa      1.78825        0.914542       -0.985814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18334845     iterations=    21 aa      1.50245        -1.35404       -0.752546    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92815414     iterations=    13 aa     0.869524        -2.15577       -0.207583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11117070     iterations=     9 aa    -0.655274         2.03575        0.995488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18334845     iterations=    16 aa      1.15688        -1.76606        -1.06682    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77087218     iterations=     9 aa     0.416320       -0.844406       -0.634397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57447088     iterations=     9 aa      2.17518        0.402084       -0.557294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24229394     iterations=     6 aa    -0.450297E-01    0.684949E-01    0.519047E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17455237     iterations=     7 aa     0.908342         1.20496         1.41210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15651495     iterations=    16 aa     -1.77636         1.00892         1.43406    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92815414     iterations=    13 aa     0.487246        0.880233        -2.03955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24229394     iterations=    21 aa      1.69646         2.68400        0.117147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42963022     iterations=     7 aa    -0.465445       -0.340551E-01    -1.40771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51195334     iterations=     8 aa      1.29047        0.404438        -1.00743    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92815414     iterations=     7 aa     -1.02136       -0.211001         2.20542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40224499     iterations=    16 aa     0.113784         2.41681        0.650577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18334845     iterations=    22 aa      1.54885         1.49169         1.16946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49950060     iterations=    11 aa     -2.34544        0.502325        0.952380    
guidesymopt> BEST orientation guidesym value     -20.92815414     for aa    -0.3342933420        -2.408018360       -0.7078177609     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9429877     RMS=    0.6453719821E-02
guidesymcheck> mean and sd:         0.4504598788        0.4164491626 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.7634029086        1.7634029086       -3.3362315996
      52        2.0666602681        2.0666602681       -3.4638519506
guidesymcheck> suggest replacing atom       52 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51233 E=     -119.1931186744 steps=   30 RMS= 0.63707E-02                               t=     3099.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51234 E=     -119.7526252025 steps=   54 RMS= 0.63076E-02                               t=     3099.4
guidesymcheck> mean and sd:         0.4766036921        0.4473389528 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.8416058532        3.9082661212       -3.4280809376
      46        1.9213300750        2.3959765952       -3.2769708192
guidesymcheck> suggest replacing atom       46 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51235 E=     -120.9425275886 steps=   79 RMS= 0.78388E-02                               t=     3099.4
guidesymcheck> suggest replacing atom       52 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51236 E=     -120.7071386967 steps=   53 RMS= 0.59279E-02                               t=     3099.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51237 E=    -121.044596310116     steps=  100 RMS= 0.64298E-02 Markov E=    -120.942987651007     t=     3099.5
guidesymopt> initial guidesym value for identity orientation=    -20.32411627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41332373    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96629876     iterations=    18 aa     0.764173        0.938489        -2.34427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71750751     iterations=    10 aa      1.88011         1.41368       -0.182757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73263238     iterations=    13 aa     0.713158        0.628036        0.216034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34440246     iterations=     7 aa      1.37227        -1.04244         1.55519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73263238     iterations=    13 aa      1.03277       -0.302757        -1.63004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73263238     iterations=     9 aa     -1.68825         2.17167        -1.40937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25934831     iterations=     8 aa    -0.242805        -2.92508       -0.966507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39596840     iterations=    10 aa     -1.39258        -1.37152       -0.657163    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76172479     iterations=    12 aa      1.79610         1.02980       -0.257340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63310367     iterations=    17 aa     -1.35019        -1.32300       -0.176078    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96629876     iterations=    16 aa      1.23433        0.751030        -2.90841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91432615     iterations=    20 aa      2.04654       -0.551803        0.460052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76172479     iterations=    12 aa    -0.757947       -0.772037        0.117846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71914697     iterations=     9 aa    -0.828286       -0.274091       -0.403920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19855617     iterations=    12 aa     -1.66173       -0.677276        0.513454    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01407582     iterations=    11 aa      1.04556       -0.394817E-01     1.41965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32415687     iterations=     8 aa    -0.181768        0.160997        -1.15182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73263238     iterations=    11 aa      1.02653       -0.444402        -1.85014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82868412     iterations=     7 aa      2.48105         1.35785        -1.36630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71914697     iterations=    10 aa      2.16291        -1.34296        -1.04402    
guidesymopt> BEST orientation guidesym value     -21.01407582     for aa      1.045555142       -0.3948166707E-01     1.419646888     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0445963     RMS=    0.6429800152E-02
guidesymcheck> mean and sd:         0.4471631481        0.3337695745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4533043845        0.3473659248 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5013781969        1.9930433959       -3.0360442577
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51238 E=    -120.802140789345     steps=   81 RMS= 0.58849E-02 Markov E=    -121.044596310116     t=     3099.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51239 E=    -120.628256115828     steps=  110 RMS= 0.71138E-02 Markov E=    -121.044596310116     t=     3099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51240 E=    -121.045196728151     steps=   67 RMS= 0.76097E-02 Markov E=    -121.044596310116     t=     3099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51241 E=    -120.271171008594     steps=  113 RMS= 0.76079E-02 Markov E=    -121.045196728151     t=     3099.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51242 E=    -121.045624695589     steps=   77 RMS= 0.67750E-02 Markov E=    -121.045196728151     t=     3099.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51243 E=    -120.322495056351     steps=   91 RMS= 0.76919E-02 Markov E=    -121.045624695589     t=     3099.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51244 E=    -121.045918580887     steps=   59 RMS= 0.72717E-02 Markov E=    -121.045624695589     t=     3099.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51245 E=    -120.232109180395     steps=   82 RMS= 0.65230E-02 Markov E=    -121.045918580887     t=     3099.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51246 E=    -120.249127010302     steps=  106 RMS= 0.60499E-02 Markov E=    -121.045918580887     t=     3100.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51247 E=    -119.689163080919     steps=   56 RMS= 0.57063E-02 Markov E=    -121.045918580887     t=     3100.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51248 E=    -120.583699984641     steps=   93 RMS= 0.48884E-02 Markov E=    -121.045918580887     t=     3100.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51249 E=    -120.001986632854     steps=  107 RMS= 0.76341E-02 Markov E=    -121.045918580887     t=     3100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51250 E=    -120.390262551865     steps=  109 RMS= 0.65352E-02 Markov E=    -121.045918580887     t=     3100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51251 E=    -120.523475823369     steps=   98 RMS= 0.42423E-02 Markov E=    -121.045918580887     t=     3100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51252 E=    -121.046027164153     steps=   62 RMS= 0.70304E-02 Markov E=    -121.045918580887     t=     3100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51253 E=    -120.802244147246     steps=   67 RMS= 0.53212E-02 Markov E=    -121.046027164153     t=     3100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51254 E=    -119.774755796604     steps=  118 RMS= 0.76880E-02 Markov E=    -121.046027164153     t=     3100.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51255 E=    -120.539335632945     steps=   62 RMS= 0.73091E-02 Markov E=    -121.046027164153     t=     3100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51256 E=    -120.601313080274     steps=  122 RMS= 0.77597E-02 Markov E=    -121.046027164153     t=     3100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51257 E=    -120.057243515442     steps=  101 RMS= 0.74846E-02 Markov E=    -121.046027164153     t=     3100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51258 E=    -118.396724996954     steps=   80 RMS= 0.63776E-02 Markov E=    -121.046027164153     t=     3100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51259 E=    -119.406485002152     steps=  107 RMS= 0.75052E-02 Markov E=    -121.046027164153     t=     3100.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51260 E=    -121.044953459289     steps=   48 RMS= 0.78289E-02 Markov E=    -121.046027164153     t=     3100.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51261 E=    -121.045446024033     steps=   77 RMS= 0.76300E-02 Markov E=    -121.044953459289     t=     3100.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51262 E=    -120.193420384348     steps=  104 RMS= 0.60963E-02 Markov E=    -121.045446024033     t=     3100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51263 E=    -120.534315537392     steps=  102 RMS= 0.70843E-02 Markov E=    -121.045446024033     t=     3100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51264 E=    -120.129725268139     steps=   75 RMS= 0.68561E-02 Markov E=    -121.045446024033     t=     3101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51265 E=    -121.045371329985     steps=   49 RMS= 0.76366E-02 Markov E=    -121.045446024033     t=     3101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51266 E=    -119.561888555724     steps=  103 RMS= 0.59273E-02 Markov E=    -121.045371329985     t=     3101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51267 E=    -119.547214658546     steps=  104 RMS= 0.69521E-02 Markov E=    -121.045371329985     t=     3101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51268 E=    -119.914333931619     steps=  107 RMS= 0.63170E-02 Markov E=    -121.045371329985     t=     3101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51269 E=    -118.842057977355     steps=   79 RMS= 0.79663E-02 Markov E=    -121.045371329985     t=     3101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51270 E=    -121.045956113389     steps=   52 RMS= 0.72981E-02 Markov E=    -121.045371329985     t=     3101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51271 E=    -120.606427450853     steps=   69 RMS= 0.57947E-02 Markov E=    -121.045956113389     t=     3101.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51272 E=    -120.105342925281     steps=  103 RMS= 0.78419E-02 Markov E=    -121.045956113389     t=     3101.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51273 E=    -118.364991951489     steps=  136 RMS= 0.61939E-02 Markov E=    -121.045956113389     t=     3101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51274 E=    -119.535042446968     steps=   86 RMS= 0.74024E-02 Markov E=    -121.045956113389     t=     3101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51275 E=    -120.188013728385     steps=   62 RMS= 0.66895E-02 Markov E=    -121.045956113389     t=     3101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51276 E=    -120.035916241397     steps=   68 RMS= 0.78670E-02 Markov E=    -121.045956113389     t=     3101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51277 E=    -120.841539363872     steps=   98 RMS= 0.61807E-02 Markov E=    -121.045956113389     t=     3101.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51278 E=    -121.046235687030     steps=   66 RMS= 0.55591E-02 Markov E=    -121.045956113389     t=     3101.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51279 E=    -121.031204589849     steps=  121 RMS= 0.74514E-02 Markov E=    -121.046235687030     t=     3101.7
guidesymopt> initial guidesym value for identity orientation=    -20.18595606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00219579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28236583     iterations=    12 aa     0.566893E-01    -1.36524        0.681082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22781652     iterations=    13 aa      1.16265        0.675099        -1.24435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57777920     iterations=    21 aa      1.11309        -1.08551       -0.909327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28236583     iterations=    22 aa     -1.48890       -0.365593        -1.60348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28816749     iterations=     7 aa     -2.25766       -0.866151       -0.752994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58083117     iterations=    16 aa     -1.16786         2.66342        0.504115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75384501     iterations=    12 aa    -0.989636        0.376668        -1.67358    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57252096     iterations=    12 aa     0.964187       -0.241916         2.14720    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57777920     iterations=     8 aa     -1.62889        0.297207        0.383711E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21442408     iterations=    14 aa      1.89461        -1.01795         1.28660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27565408     iterations=    15 aa     0.124418       -0.105311         2.40234    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10720010     iterations=    11 aa     -2.37008       -0.244670         1.02404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75384501     iterations=    10 aa    -0.652700       -0.671293        0.467889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73314884     iterations=     8 aa      1.01109       -0.335777        -1.91978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20747606     iterations=     6 aa    -0.878144E-02    0.551751         1.70478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30420018     iterations=    10 aa      1.29728        -1.33203        -2.04566    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10720010     iterations=    11 aa    -0.907708         1.99327       -0.335220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75384501     iterations=    27 aa    -0.870974E-01    -1.06557         1.73027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19820292     iterations=     6 aa     -1.05440         1.86780        -1.40267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57777920     iterations=    15 aa     -1.65967       -0.324330        0.603025    
guidesymopt> BEST orientation guidesym value     -21.10720010     for aa    -0.9077084058         1.993266580       -0.3352196207     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0312046     RMS=    0.7451399172E-02
guidesymcheck> mean and sd:         0.4220080895        0.3316101216 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4278241951        0.3463341365 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51280 E=    -121.032531541612     steps=  103 RMS= 0.67686E-02 Markov E=    -121.031204589849     t=     3101.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51281 E=    -121.032673200259     steps=   63 RMS= 0.59917E-02 Markov E=    -121.032531541612     t=     3101.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51282 E=    -118.360772952777     steps=  129 RMS= 0.64541E-02 Markov E=    -121.032673200259     t=     3101.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51283 E=    -120.408256612035     steps=   81 RMS= 0.74807E-02 Markov E=    -121.032673200259     t=     3102.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51284 E=    -121.045786375876     steps=  149 RMS= 0.79105E-02 Markov E=    -121.032673200259     t=     3102.0
guidesymopt> initial guidesym value for identity orientation=    -20.25845919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51592200    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57779511     iterations=    11 aa     -2.26714         2.02234        0.607323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30925916     iterations=     8 aa     0.335946E-01   -0.138821        -1.66502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49400489     iterations=     6 aa    -0.333693         1.38636         1.55545    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13056967     iterations=    11 aa     -2.22165        0.454959        0.696124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74907744     iterations=     9 aa      2.02359        0.588057       -0.514181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13056967     iterations=    10 aa     -2.27369        0.286126        0.775848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89308454     iterations=    11 aa    -0.992024        0.233708         1.39812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43409347     iterations=    17 aa    -0.171708         1.99649        -1.65907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30840398     iterations=    10 aa    -0.948070         1.60773        0.397028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81328203     iterations=    10 aa    -0.860743       -0.831306        -2.35136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43409347     iterations=    11 aa    -0.277232         1.95058        -1.58948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51592200     iterations=    14 aa    -0.898356        -2.62487         1.42482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21007815     iterations=     7 aa      2.04078        0.451304         2.14856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34585033     iterations=    14 aa      2.25213        0.735604E-01     2.40829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89308454     iterations=    14 aa    -0.306459        0.887479       -0.459533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23657630     iterations=    10 aa    -0.949434        -1.76131       -0.737629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46441399     iterations=    15 aa     0.982486         1.89761         1.58416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63659059     iterations=    14 aa    -0.512472         1.21702         2.49361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28467020     iterations=    20 aa    -0.108159        0.517404E-01    0.597698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34585033     iterations=     8 aa    -0.582028         1.57979        0.649087    
guidesymopt> BEST orientation guidesym value     -21.13056967     for aa     -2.221648751        0.4549586154        0.6961240650     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0457864     RMS=    0.7910459526E-02
guidesymcheck> mean and sd:         0.4066934350        0.3075728809 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4345453217        0.3354970555 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51285 E=    -120.793937361585     steps=  137 RMS= 0.47101E-02 Markov E=    -121.045786375876     t=     3102.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51286 E=    -120.249160402536     steps=   79 RMS= 0.72012E-02 Markov E=    -121.045786375876     t=     3102.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51287 E=    -119.669400429288     steps=   80 RMS= 0.57715E-02 Markov E=    -121.045786375876     t=     3102.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51288 E=    -121.046520328534     steps=   76 RMS= 0.43561E-02 Markov E=    -121.045786375876     t=     3102.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51289 E=    -121.046430427815     steps=   58 RMS= 0.38406E-02 Markov E=    -121.046520328534     t=     3102.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51290 E=    -119.808654098291     steps=   61 RMS= 0.61572E-02 Markov E=    -121.046430427815     t=     3102.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51291 E=    -119.757680293449     steps=   67 RMS= 0.70957E-02 Markov E=    -121.046430427815     t=     3102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51292 E=    -120.060744574042     steps=  140 RMS= 0.67675E-02 Markov E=    -121.046430427815     t=     3102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51293 E=    -120.582631352095     steps=   60 RMS= 0.75768E-02 Markov E=    -121.046430427815     t=     3102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51294 E=    -118.878309179106     steps=  110 RMS= 0.67341E-02 Markov E=    -121.046430427815     t=     3102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51295 E=    -121.045985767697     steps=   55 RMS= 0.62990E-02 Markov E=    -121.046430427815     t=     3102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51296 E=    -121.045622835806     steps=   58 RMS= 0.69395E-02 Markov E=    -121.045985767697     t=     3102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51297 E=    -119.194138572401     steps=   87 RMS= 0.68275E-02 Markov E=    -121.045622835806     t=     3102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51298 E=    -120.722909005040     steps=   64 RMS= 0.62481E-02 Markov E=    -121.045622835806     t=     3102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51299 E=    -120.709039138829     steps=   55 RMS= 0.70580E-02 Markov E=    -121.045622835806     t=     3102.7
guidesymopt> initial guidesym value for identity orientation=    -20.23649314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33830588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28725159     iterations=    14 aa     -3.12331       -0.182842E-01    0.147903    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37976511     iterations=    11 aa     0.665583        -1.42708        -1.29366    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63901850     iterations=    13 aa     0.709313E-01     1.06869         1.61531    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59427609     iterations=    14 aa     -1.27200        -1.37965       -0.109383    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04154026     iterations=    21 aa     0.946695       -0.304645        0.922741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37976511     iterations=    13 aa     0.470531        -1.56420        -1.51504    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04154026     iterations=     9 aa     -2.31078        0.143427        0.818220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21815770     iterations=    10 aa    -0.292551         1.69170        0.239583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29360809     iterations=     9 aa     -1.32360       -0.309584        0.596463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63901850     iterations=    18 aa     0.999764        0.288795E-01    -1.09388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31528191     iterations=    10 aa      1.58933         1.46541        0.941564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22018235     iterations=    11 aa     0.396655        0.755714       -0.518558E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04154026     iterations=    10 aa      1.70814         2.08041        -1.38355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17359748     iterations=     8 aa     0.262429        -1.84752       -0.268625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23238447     iterations=     8 aa     -1.58673        -1.40541        -1.22035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31528191     iterations=     6 aa    -0.540614         1.26389        -1.99579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63162352     iterations=    17 aa    -0.947101         1.04717        -2.64060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70078281     iterations=     8 aa     0.557788E-01    -1.06382         1.99541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22018235     iterations=     7 aa     -1.14124        -1.98440       -0.688367E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04154026     iterations=    12 aa      1.02490       -0.120733         1.27644    
guidesymopt> BEST orientation guidesym value     -21.04154026     for aa     0.9466947193       -0.3046445283        0.9227410781     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7090391     RMS=    0.7057965874E-02
guidesymcheck> mean and sd:         0.4407165783        0.3418342171 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4072071932        0.3047962844 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51300 E=    -118.130400216368     steps=  131 RMS= 0.77719E-02 Markov E=    -120.709039138829     t=     3102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51301 E=    -120.915424393606     steps=   64 RMS= 0.74325E-02 Markov E=    -120.709039138829     t=     3102.9
guidesymopt> initial guidesym value for identity orientation=    -20.20097636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93012192    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02504708     iterations=    11 aa      1.11522        0.300798         1.96447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70917129     iterations=    20 aa     0.915423       -0.913423        -2.49274    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02504708     iterations=     9 aa    -0.944648         1.99409       -0.350727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76597706     iterations=     9 aa     0.145821         1.19969        -1.81162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67182541     iterations=    20 aa    -0.615796         2.54956         1.20181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44535164     iterations=    15 aa     0.312508        -1.76352        -1.75445    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02504708     iterations=    10 aa      1.05141       -0.452137E-01     1.41818    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02504708     iterations=    10 aa     -2.21125        -1.48561         1.36359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67182541     iterations=    11 aa      1.50716         1.69477        0.328457    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02504708     iterations=     8 aa     0.447779       -0.858424       -0.503406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24099893     iterations=    11 aa     0.583077        -2.13672         1.79856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93012192     iterations=    11 aa    -0.759865        0.476970        0.719015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44535164     iterations=     9 aa     -1.64414       -0.508775        0.849443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36271669     iterations=    12 aa    -0.569080E-01   -0.762034       -0.521975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70917129     iterations=    16 aa     -1.99337         1.66673        -1.27456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76597706     iterations=     9 aa      1.94427       -0.867827        0.311964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15106878     iterations=    11 aa    -0.729844         1.97595        -1.75444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21038569     iterations=    11 aa    -0.908802         1.27450         1.13002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67182541     iterations=    14 aa     0.707884         2.25883        0.757088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70917129     iterations=    11 aa      1.02496       -0.320037        -1.65256    
guidesymopt> BEST orientation guidesym value     -21.02504708     for aa      1.051412922       -0.4521365072E-01     1.418175589     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9154244     RMS=    0.7432491335E-02
guidesymcheck> mean and sd:         0.4429447006        0.3468896908 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4277031066        0.3324156830 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51302 E=    -120.171478187191     steps=   94 RMS= 0.73935E-02 Markov E=    -120.915424393606     t=     3103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51303 E=    -120.051153810695     steps=   87 RMS= 0.75233E-02 Markov E=    -120.915424393606     t=     3103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51304 E=    -121.046121052199     steps=   61 RMS= 0.60151E-02 Markov E=    -120.915424393606     t=     3103.1
guidesymopt> initial guidesym value for identity orientation=    -20.30891537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52440976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49857802     iterations=    16 aa     -1.19121         1.25453       -0.869885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78588360     iterations=    15 aa    -0.816637       -0.211465        -1.11542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49857802     iterations=    13 aa     -1.66453       -0.310524        0.631076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72152733     iterations=    12 aa      1.02705       -0.143804        -1.35858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38155662     iterations=     7 aa     -2.44782        0.768645        -1.81232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72152733     iterations=    12 aa     -1.96902         1.70392        -1.29656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48432606     iterations=    10 aa    -0.928243        -1.31505         1.77764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94364267     iterations=    10 aa     0.130983         1.18419        -1.75274    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13365795     iterations=    11 aa      1.30836         2.21451        -1.28395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82314252     iterations=     6 aa     0.952585       -0.296495         1.43121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82406119     iterations=    13 aa     -1.21778        0.156202        -1.54118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38643368     iterations=    12 aa    -0.166806        -1.48887       -0.933956E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38643368     iterations=    17 aa      1.75267        0.804512        -1.58626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49857802     iterations=    16 aa    -0.548212        -2.08071        -2.33890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49857802     iterations=    23 aa      1.11322        -1.07626       -0.859400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39161171     iterations=    12 aa      1.60835        -2.51055       -0.267231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40432918     iterations=     8 aa    -0.310068        0.395295         2.05157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94093192     iterations=    21 aa     -2.58996        -1.31938        -1.43407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52440976     iterations=    11 aa     0.944010        0.405138         1.28945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49857802     iterations=    26 aa     0.458725        -1.69117        -1.67416    
guidesymopt> BEST orientation guidesym value     -21.13365795     for aa      1.308355629         2.214507134        -1.283954402     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0461211     RMS=    0.6015050830E-02
guidesymcheck> mean and sd:         0.4129238766        0.3145161143 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316943169        0.3296606562 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51305 E=    -121.046589336651     steps=   63 RMS= 0.34433E-02 Markov E=    -121.046121052199     t=     3103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51306 E=    -120.101695214162     steps=   69 RMS= 0.62923E-02 Markov E=    -121.046589336651     t=     3103.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51307 E=    -120.461479874886     steps=   67 RMS= 0.41039E-02 Markov E=    -121.046589336651     t=     3103.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51308 E=    -118.909718992841     steps=  124 RMS= 0.60122E-02 Markov E=    -121.046589336651     t=     3103.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51309 E=    -120.135091638839     steps=  133 RMS= 0.78794E-02 Markov E=    -121.046589336651     t=     3103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51310 E=    -120.254950210813     steps=  141 RMS= 0.70821E-02 Markov E=    -121.046589336651     t=     3103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51311 E=    -121.045894831725     steps=   58 RMS= 0.73504E-02 Markov E=    -121.046589336651     t=     3103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51312 E=    -121.045109422611     steps=   47 RMS= 0.78975E-02 Markov E=    -121.045894831725     t=     3103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51313 E=    -120.210290981896     steps=   78 RMS= 0.66655E-02 Markov E=    -121.045109422611     t=     3103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51314 E=    -119.915838817280     steps=  115 RMS= 0.72259E-02 Markov E=    -121.045109422611     t=     3103.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51315 E=    -120.503703949597     steps=   74 RMS= 0.65216E-02 Markov E=    -121.045109422611     t=     3103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51316 E=    -120.638494641111     steps=   72 RMS= 0.47009E-02 Markov E=    -121.045109422611     t=     3103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51317 E=    -118.395500954310     steps=  153 RMS= 0.72223E-02 Markov E=    -121.045109422611     t=     3103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51318 E=    -119.373640940724     steps=   64 RMS= 0.73155E-02 Markov E=    -121.045109422611     t=     3103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51319 E=    -121.045974415251     steps=   51 RMS= 0.57771E-02 Markov E=    -121.045109422611     t=     3103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51320 E=    -119.785248964275     steps=  104 RMS= 0.68220E-02 Markov E=    -121.045974415251     t=     3103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51321 E=    -121.045986539840     steps=   98 RMS= 0.68149E-02 Markov E=    -121.045974415251     t=     3104.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51322 E=    -120.350133912463     steps=   59 RMS= 0.68152E-02 Markov E=    -121.045986539840     t=     3104.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51323 E=    -121.045928841130     steps=   48 RMS= 0.70187E-02 Markov E=    -121.045986539840     t=     3104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51324 E=    -118.812479145866     steps=   77 RMS= 0.72482E-02 Markov E=    -121.045928841130     t=     3104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51325 E=    -120.643558351643     steps=   83 RMS= 0.78466E-02 Markov E=    -121.045928841130     t=     3104.1
guidesymopt> initial guidesym value for identity orientation=    -20.36804342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96712014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77107575     iterations=    10 aa    -0.891893       -0.947060E-01   -0.817879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44545275     iterations=     8 aa     -1.06822       -0.618229        -1.09701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68159282     iterations=    13 aa      1.85580        -1.61393        0.197784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95929497     iterations=    16 aa      1.82322         2.03156        -1.38909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50612232     iterations=     8 aa    -0.263430       -0.157147         1.34717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33947668     iterations=     8 aa    -0.480822        0.528715        -1.11012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95929497     iterations=    20 aa     -1.96801         1.03240        0.373142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68159282     iterations=    13 aa      2.60358         1.05726        0.983476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50612232     iterations=     8 aa    -0.827936        -3.03472       -0.445949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50539876     iterations=    11 aa    -0.940419        0.697268         2.45491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71334763     iterations=    13 aa     0.557303         1.00696        -2.02738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70707076     iterations=    15 aa    -0.605041         1.18741         2.19504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35695235     iterations=    12 aa     -1.72995        0.530566        0.122488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37454629     iterations=    11 aa     0.188365        -1.28453       -0.181404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44545275     iterations=     7 aa     0.495835E-01    -1.20063        0.816926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77107575     iterations=     6 aa      1.59335        -2.30630        -1.30022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44545275     iterations=     9 aa      2.13558        0.473482        -1.15327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70707076     iterations=    20 aa     -1.93946         1.93467        -1.57199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34254743     iterations=    13 aa    -0.944461        0.697240       -0.881451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51111815     iterations=    11 aa      1.05167         1.76253         1.43818    
guidesymopt> BEST orientation guidesym value     -20.96712014     for aa      2.000688705         1.496488264         1.397807276     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6435584     RMS=    0.7846553519E-02
guidesymcheck> mean and sd:         0.4350872829        0.3052750065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7636908719        1.7636908719       -3.3139385786
guidesymcheck> mean and sd:         0.4451721747        0.3206115486 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.4459156594        2.1745067874       -3.4581159913
      14        1.4587957930        3.2224866649       -3.3139385786
guidesymcheck> suggest replacing atom       14 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51326 E=     -119.1694525098 steps=   62 RMS= 0.67347E-02                               t=     3104.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51327 E=     -119.6833315745 steps=  112 RMS= 0.73629E-02                               t=     3104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51328 E=    -119.695565227799     steps=   56 RMS= 0.56936E-02 Markov E=    -120.643558351643     t=     3104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51329 E=    -120.149878686223     steps=   99 RMS= 0.79936E-02 Markov E=    -120.643558351643     t=     3104.4
guidesymopt> initial guidesym value for identity orientation=    -20.37933773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05093850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05093850     iterations=    10 aa     -2.25747        0.361043        -1.10234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05093850     iterations=    13 aa     -2.03006       -0.631665       -0.592132    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05093850     iterations=    15 aa     0.575102        0.912614        0.393489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69296229     iterations=    18 aa     0.182817        0.858116        -1.36295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70227200     iterations=    11 aa     0.902895         1.86677         1.53514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36801289     iterations=     7 aa     0.927128         1.75551       -0.314047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82018350     iterations=     9 aa    -0.531902         2.53435        0.908486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36382481     iterations=    10 aa      1.37648        -2.63918       -0.263404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36382481     iterations=    16 aa    -0.189434       -0.214902         2.15738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78476470     iterations=     7 aa     0.164803       -0.946020        -1.09241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74716793     iterations=     9 aa      2.55659       -0.927795        -1.15523    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05093850     iterations=     8 aa     -1.76055        -1.11241       -0.277865    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05093850     iterations=    16 aa     -2.11794         1.41364        -1.48287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60339547     iterations=    11 aa    -0.820626        -1.25913        -1.46295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69296229     iterations=     8 aa     -2.49485        -1.44347        -1.22890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92858096     iterations=    16 aa     0.715534        -2.09856       -0.684805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35695875     iterations=     6 aa    -0.134199        0.308402E-01     1.62791    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92858096     iterations=    10 aa      1.05908        -1.89959       -0.483503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53617228     iterations=    10 aa     -2.53428        0.315990        0.363326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67414831     iterations=    12 aa      1.28900        0.431234E-01     1.08310    
guidesymopt> BEST orientation guidesym value     -21.05093850     for aa     0.9638136758        0.5021825298       -0.5589186250     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1498787     RMS=    0.7993631063E-02
guidesymcheck> mean and sd:         0.4170009743        0.2510541521 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.1911256562        1.1911256562       -3.2836712801
guidesymcheck> mean and sd:         0.4228208017        0.2584316920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2148271805        1.7473651007       -3.2502392191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51330 E=    -119.781734714837     steps=  108 RMS= 0.56157E-02 Markov E=    -120.149878686223     t=     3104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51331 E=    -119.137134504718     steps=  107 RMS= 0.66492E-02 Markov E=    -120.149878686223     t=     3104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51332 E=    -120.016744957909     steps=  135 RMS= 0.76830E-02 Markov E=    -120.149878686223     t=     3104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51333 E=    -120.047398401141     steps=  234 RMS= 0.57722E-02 Markov E=    -120.149878686223     t=     3104.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51334 E=    -120.195195985950     steps=  107 RMS= 0.66508E-02 Markov E=    -120.149878686223     t=     3104.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.63894903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16656067    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19573442     iterations=     8 aa      1.06867        0.309563       -0.891059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16656067     iterations=     9 aa      2.02532        0.874113       -0.335157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63417610     iterations=    11 aa     0.265506E-01   -0.478251         1.37372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53507770     iterations=    13 aa      2.45237        -1.54803        0.784360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09374209     iterations=    12 aa     -2.22856        0.841024E-01    0.780081    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19573442     iterations=     8 aa      1.19631       -0.842154        -2.42512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95747665     iterations=     7 aa      1.48799        -1.41626       -0.186600    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08767886     iterations=     9 aa    -0.161200       -0.801314         1.05420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01032274     iterations=    15 aa     0.166750         1.01617        -1.41288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82105757     iterations=    22 aa      1.32013         1.56915        -1.32854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56333058     iterations=     9 aa     -1.80287       -0.182439        -1.59789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80717993     iterations=    16 aa     0.240846        0.119600E-01     1.05116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77756422     iterations=     8 aa     -1.59098       -0.505989        0.834015    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19573442     iterations=    26 aa      1.19791       -0.968559E-01    -1.53190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80940959     iterations=     8 aa    -0.599555         1.24121         1.31145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99613950     iterations=     7 aa     -1.05457        0.332203        0.966787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01032274     iterations=    13 aa     -1.10108       -0.400474E-01     1.83286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16656067     iterations=    19 aa     -1.07268        0.441864        -1.99232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64324575     iterations=     7 aa     -2.51658        -1.04358        -1.07158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11084856     iterations=    13 aa     0.452867       -0.844004       -0.544945    
guidesymopt> BEST orientation guidesym value     -21.19573442     for aa      1.068668702        0.3095631535       -0.8910587227     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1951960     RMS=    0.6650838372E-02
guidesymcheck> mean and sd:         0.4671212991        0.3749433946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.2568973579        2.2568973579       -3.5424407746
guidesymcheck> mean and sd:         0.4392919624        0.2987842395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51335 E=    -119.882500764381     steps=   91 RMS= 0.74692E-02 Markov E=    -120.195195985950     t=     3104.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51336 E=    -120.195962981711     steps=   68 RMS= 0.56853E-02 Markov E=    -120.195195985950     t=     3104.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51337 E=    -119.432589513927     steps=   80 RMS= 0.77707E-02 Markov E=    -120.195962981711     t=     3105.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51338 E=    -119.901860888621     steps=   68 RMS= 0.74533E-02 Markov E=    -120.195962981711     t=     3105.0
guidesymopt> initial guidesym value for identity orientation=    -20.48046771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79647771    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99176586     iterations=    11 aa     -2.25429        0.771642        -1.27761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91428109     iterations=     9 aa     0.472367E-01   -0.869099         1.65210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79647771     iterations=     8 aa     -1.07276       -0.490524       -0.798104    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02756135     iterations=     9 aa     0.892438        -1.98428       -0.568594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79647771     iterations=    15 aa      2.21204       -0.168485        -1.16587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01551510     iterations=    13 aa     -2.39383       -0.603613         1.07864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41394855     iterations=    12 aa      1.46846         1.00877        0.393041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52977804     iterations=    15 aa     0.203515        0.359757        -2.25624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54968598     iterations=     6 aa     0.947623         1.16622        0.357217    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01551510     iterations=    22 aa      1.03026        0.928258         2.75816    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02756135     iterations=     8 aa     -1.01103        0.268779        0.732113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53437677     iterations=     9 aa    -0.986114        -1.81980         1.33574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53840142     iterations=     7 aa     -1.48508        0.649957        -1.71688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61364542     iterations=    13 aa     -2.13175        -2.32525        0.162883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79647771     iterations=    14 aa      1.82885        0.901758       -0.536698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53437677     iterations=     7 aa     -1.27386         1.62645        -1.32665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38117511     iterations=    10 aa    -0.419758E-01    0.270454         1.40022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99176586     iterations=     7 aa    -0.806596E-01     1.19118         1.49670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79003006     iterations=    13 aa     -1.72482        -1.66356         1.60873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47897136     iterations=    10 aa      1.68701         2.15562        0.720573    
guidesymopt> BEST orientation guidesym value     -21.02756135     for aa     0.8924376267        -1.984280935       -0.5685935279     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9018609     RMS=    0.7453332420E-02
guidesymcheck> mean and sd:         0.4836913378        0.4117288253 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        2.1770894942        2.1770894942       -3.5867820142
      14        2.2221232178        2.2221232178       -3.3374459306
guidesymcheck> suggest replacing atom       14 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51339 E=     -119.0711487908 steps=   45 RMS= 0.69533E-02                               t=     3105.1
guidesymcheck> suggest replacing atom       50 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51340 E=     -118.6063630425 steps=   89 RMS= 0.75406E-02                               t=     3105.1
guidesymcheck> mean and sd:         0.4456324587        0.3063205455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51341 E=    -119.266374421949     steps=  206 RMS= 0.69265E-02 Markov E=    -119.901860888621     t=     3105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51342 E=    -119.902492750038     steps=   74 RMS= 0.72910E-02 Markov E=    -119.901860888621     t=     3105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51343 E=    -120.428105097294     steps=   97 RMS= 0.68353E-02 Markov E=    -119.902492750038     t=     3105.3
guidesymopt> initial guidesym value for identity orientation=    -20.33512105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01414073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69406426     iterations=    12 aa    -0.498203E-01     2.49436        0.680413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46317358     iterations=     7 aa     0.671621         1.06691        -1.06088    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01414073     iterations=    17 aa     -1.02783        0.219747        0.926572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83591274     iterations=    10 aa    -0.604794         1.18487         2.28001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55038542     iterations=    15 aa      1.64018       -0.851697       -0.666380    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07430172     iterations=    11 aa    -0.886814         2.09964       -0.349396    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07430172     iterations=    12 aa     0.750328       -0.489920        0.492386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73574686     iterations=    14 aa    -0.270662         2.38699         1.03894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73983014     iterations=     8 aa      2.14689        0.234895       -0.867839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55038542     iterations=    11 aa      1.51926         1.13404        0.912996    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01414073     iterations=    12 aa     0.821604         1.17470        -2.57929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01414073     iterations=     8 aa      2.23661        0.968711         1.21676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46261194     iterations=     8 aa      1.25052       -0.445614         1.58964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01414073     iterations=    14 aa     -1.12190       -0.148164         1.53970    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01414073     iterations=     7 aa     0.510614E-01     1.14507        -1.62001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42781167     iterations=    22 aa     0.342332        -3.41650        0.472070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57737971     iterations=    10 aa     0.932206        0.887101         2.33175    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49129320     iterations=     9 aa      1.23190        0.622367        0.627528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73574686     iterations=    12 aa    -0.612080       -0.748603        0.328177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83591274     iterations=    15 aa      1.16668       -0.444645        -2.01359    
guidesymopt> BEST orientation guidesym value     -21.07430172     for aa    -0.8868139873         2.099636121       -0.3493964736     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4281051     RMS=    0.6835336073E-02
guidesymcheck> mean and sd:         0.4196068592        0.3037011813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3559957394        1.3559957394       -2.9244245196
      40        1.5264795381        1.5264795381       -3.8564872595
guidesymcheck> suggest replacing atom       40 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51344 E=     -119.3525752676 steps=   66 RMS= 0.72762E-02                               t=     3105.4
guidesymcheck> suggest replacing atom        8 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51345 E=     -119.7723957566 steps=   58 RMS= 0.50938E-02                               t=     3105.4
guidesymcheck> mean and sd:         0.4432573202        0.3406423020 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8758134710        2.7498408502       -3.5419476974
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51346 E=    -118.876852718578     steps=  163 RMS= 0.64185E-02 Markov E=    -120.428105097294     t=     3105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51347 E=    -120.317198092989     steps=   83 RMS= 0.48481E-02 Markov E=    -120.428105097294     t=     3105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51348 E=    -118.575811493223     steps=   92 RMS= 0.65654E-02 Markov E=    -120.428105097294     t=     3105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51349 E=    -119.684329345904     steps=  109 RMS= 0.75331E-02 Markov E=    -120.428105097294     t=     3105.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51350 E=    -120.064175069681     steps=  109 RMS= 0.79334E-02 Markov E=    -120.428105097294     t=     3105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51351 E=    -119.170569117110     steps=   96 RMS= 0.62619E-02 Markov E=    -120.428105097294     t=     3105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51352 E=    -120.088922183892     steps=   81 RMS= 0.78631E-02 Markov E=    -120.428105097294     t=     3105.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51353 E=    -120.347025726330     steps=   90 RMS= 0.75495E-02 Markov E=    -120.428105097294     t=     3105.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51354 E=    -120.213700684785     steps=   96 RMS= 0.57254E-02 Markov E=    -120.428105097294     t=     3106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51355 E=    -120.023759269653     steps=  106 RMS= 0.59711E-02 Markov E=    -120.428105097294     t=     3106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51356 E=    -120.642379823221     steps=   95 RMS= 0.66364E-02 Markov E=    -120.428105097294     t=     3106.1
guidesymopt> initial guidesym value for identity orientation=    -20.44626303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09637522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81178004     iterations=    15 aa    -0.752077         2.41567         1.21301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59853942     iterations=    13 aa     0.206335        0.473701        -2.26799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81178004     iterations=    15 aa    -0.497362         2.42328         1.13405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49502499     iterations=    18 aa     -1.79728         1.47946         1.57899    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09637522     iterations=    14 aa     -1.08391        0.845200E-01     1.27744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63111509     iterations=     7 aa     -1.19959        0.655983         1.66184    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10006878     iterations=    12 aa     -2.23738        -1.50747         1.27429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86153243     iterations=    11 aa      1.05364        0.141179       -0.986308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65025241     iterations=    14 aa    -0.911277        -1.82933         1.39460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63838334     iterations=     9 aa     0.585151E-01   -0.327867         1.92916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62645032     iterations=     6 aa      1.08314         2.34258       -0.554058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63838334     iterations=    13 aa      2.62464        -1.53064       -0.417880    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10006878     iterations=    11 aa     -1.99666        -2.02654         1.36644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37706924     iterations=     9 aa     -1.57638         1.76496         1.06818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63838334     iterations=    12 aa     -3.25248        0.495726        0.375154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51765270     iterations=     7 aa     0.825766       -0.777705         2.35787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64943569     iterations=     8 aa    -0.530031         1.84393        -1.64048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62645032     iterations=    13 aa    -0.914998       -0.309727        -2.84289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39604201     iterations=     9 aa     0.554270E-01    0.703786        -2.84451    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10006878     iterations=    10 aa     -1.63966        -2.53108         1.41384    
guidesymopt> BEST orientation guidesym value     -21.10006878     for aa     -2.237377720        -1.507470641         1.274290384     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6423798     RMS=    0.6636377500E-02
guidesymcheck> mean and sd:         0.4931341635        0.4356102498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8995025700        1.8995025700       -3.2502330058
guidesymcheck> mean and sd:         0.4709830562        0.3524549967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5603738832        3.3199810622       -3.4866353344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51357 E=    -120.454344156652     steps=   67 RMS= 0.59203E-02 Markov E=    -120.642379823221     t=     3106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51358 E=    -119.672007376858     steps=  113 RMS= 0.64646E-02 Markov E=    -120.642379823221     t=     3106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51359 E=    -120.641534007217     steps=  103 RMS= 0.67801E-02 Markov E=    -120.642379823221     t=     3106.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51360 E=    -120.404292829781     steps=  126 RMS= 0.70354E-02 Markov E=    -120.641534007217     t=     3106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51361 E=    -120.274307741188     steps=   55 RMS= 0.76058E-02 Markov E=    -120.641534007217     t=     3106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51362 E=    -120.642070902933     steps=   50 RMS= 0.72723E-02 Markov E=    -120.641534007217     t=     3106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51363 E=    -118.957352843447     steps=   96 RMS= 0.76780E-02 Markov E=    -120.642070902933     t=     3106.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51364 E=    -120.402631012031     steps=  112 RMS= 0.56008E-02 Markov E=    -120.642070902933     t=     3106.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51365 E=    -119.952123141168     steps=   71 RMS= 0.60204E-02 Markov E=    -120.642070902933     t=     3106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51366 E=    -120.641373867747     steps=   58 RMS= 0.73652E-02 Markov E=    -120.642070902933     t=     3106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51367 E=    -118.724884706282     steps=  120 RMS= 0.60959E-02 Markov E=    -120.641373867747     t=     3106.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51368 E=    -120.642683066816     steps=   76 RMS= 0.38779E-02 Markov E=    -120.641373867747     t=     3106.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51369 E=    -119.391523290923     steps=  150 RMS= 0.52356E-02 Markov E=    -120.642683066816     t=     3106.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51370 E=    -119.506682702487     steps=  103 RMS= 0.79378E-02 Markov E=    -120.642683066816     t=     3106.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51371 E=    -120.008882870081     steps=  129 RMS= 0.66304E-02 Markov E=    -120.642683066816     t=     3107.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51372 E=    -120.140135934116     steps=   95 RMS= 0.51911E-02 Markov E=    -120.642683066816     t=     3107.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51373 E=    -120.665752424449     steps=  120 RMS= 0.64532E-02 Markov E=    -120.642683066816     t=     3107.1
guidesymopt> initial guidesym value for identity orientation=    -20.46810677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23342445    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23342445     iterations=    12 aa      2.24509       -0.273852        0.828831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42590338     iterations=     9 aa     0.916453         1.13234       -0.553958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66423619     iterations=     8 aa     -1.84056        -1.44245       -0.593369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67639627     iterations=    17 aa    -0.178632        -2.37243         1.65623    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23342445     iterations=    10 aa    -0.912492        -2.25076        -1.19026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11295561     iterations=     9 aa    -0.556807        -1.03893        -2.34136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67924629     iterations=     6 aa     -1.50313        0.454277        0.138451    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23342445     iterations=    14 aa      2.01344       -0.848011        0.525663    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23342445     iterations=    12 aa     0.788222         1.09217        -2.39070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90662902     iterations=    18 aa     -2.24610       -0.272509       -0.762239    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23342445     iterations=    19 aa      1.93374       -0.986186        0.442807    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23342445     iterations=    12 aa    -0.485026        0.887589       -0.399079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48442865     iterations=     9 aa     0.919262        -1.65469        -1.30399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83245623     iterations=    12 aa    -0.922268        0.798978E-01    -1.04760    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23342445     iterations=    13 aa     -3.11677       -0.792262        -1.57423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34536780     iterations=     9 aa     -1.49866        -2.18374       -0.210817    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23342445     iterations=    14 aa    -0.673099        -2.27996        -1.10188    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23342445     iterations=    14 aa    -0.418068        0.927852       -0.539193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73050310     iterations=     8 aa     0.349371        -1.43875        0.502476    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73270462     iterations=    10 aa      1.35623        -2.92596       -0.376832    
guidesymopt> BEST orientation guidesym value     -21.23342445     for aa     -3.116773299       -0.7922617858        -1.574225043     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6657524     RMS=    0.6453191672E-02
guidesymcheck> mean and sd:         0.4268188780        0.2675046567 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4606757341        0.3269777900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5339885672        2.6617026165       -3.3860480342
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51374 E=    -120.572947776096     steps=   74 RMS= 0.61304E-02 Markov E=    -120.665752424449     t=     3107.2
guidesymopt> initial guidesym value for identity orientation=    -20.46911740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24590593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74010118     iterations=     9 aa    -0.202915       -0.221762       -0.255387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08038508     iterations=    19 aa     0.752263E-01   -0.971352        -1.33893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70551917     iterations=    13 aa     0.316443E-01    -1.19600        -2.05856    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24590593     iterations=    16 aa      1.03364        -1.88629       -0.288398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64715519     iterations=    12 aa     -1.57374        0.586709        -1.68674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08038508     iterations=    12 aa     -1.79398        -2.30449         1.39580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42828491     iterations=     9 aa     0.635766        -2.57142        0.119130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72493427     iterations=    12 aa     0.615756        -1.38905        0.759684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08038508     iterations=    16 aa     -1.46469         1.70393       -0.962304E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08038508     iterations=    15 aa     0.471918       -0.772649       -0.467494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60732945     iterations=     9 aa      1.54086         1.62308       -0.292107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56634317     iterations=     7 aa    -0.248923        0.238306        0.338311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35113138     iterations=     9 aa    -0.484200        -1.51152         1.50895    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24590593     iterations=    19 aa    -0.139372         1.05701        -1.12284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58631502     iterations=     9 aa     -1.27592         1.91556         1.67547    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24590593     iterations=     9 aa      2.18169         1.46932         1.42729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86331987     iterations=     9 aa      2.27675        0.125620E-01   -0.746634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47169472     iterations=     9 aa      1.04638         1.46284        -1.25429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56368478     iterations=    10 aa     0.337748        -1.79765        -1.83811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86331987     iterations=    10 aa    -0.308147       -0.975088         1.07533    
guidesymopt> BEST orientation guidesym value     -21.24590593     for aa      1.033635556        -1.886289386       -0.2883978401     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5729478     RMS=    0.6130405170E-02
guidesymcheck> mean and sd:         0.4252139302        0.2786161495 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4479038117        0.3044055196 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51375 E=    -119.736038932476     steps=  102 RMS= 0.69154E-02 Markov E=    -120.572947776096     t=     3107.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51376 E=    -120.440983037349     steps=  107 RMS= 0.79389E-02 Markov E=    -120.572947776096     t=     3107.3
guidesymopt> initial guidesym value for identity orientation=    -20.10578925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49938459    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79328541     iterations=    15 aa     -2.35412        -1.18739         1.21646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79328541     iterations=    16 aa     -2.27438        -1.46609         1.27900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53758927     iterations=    12 aa     0.848962        0.626483       -0.296902E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71797087     iterations=    11 aa     0.561277        0.973597        -2.11260    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79328541     iterations=    14 aa      1.05338        0.522572         2.35236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31290360     iterations=     8 aa      1.44161        0.777458       -0.342452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51511017     iterations=    12 aa     -2.21602        0.444349        -1.15195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01007390     iterations=     7 aa     -1.66485        0.318665E-01    0.278856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21092826     iterations=    13 aa     0.218640E-01    0.107177       -0.882292    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53758927     iterations=     9 aa     0.614608        0.878561        0.584109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23043416     iterations=     7 aa     0.226190        0.350813         3.03010    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79328541     iterations=    17 aa      1.05413        0.501394         2.32358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25089674     iterations=    25 aa     0.656487         1.60623       -0.411917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89488741     iterations=    12 aa     0.770321        -1.29794       -0.199900    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83344486     iterations=    17 aa      1.21339        -1.73890       -0.198388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01007390     iterations=     9 aa     -1.03277        -1.76111         1.77198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37281286     iterations=    13 aa    -0.713824         1.65792         1.98992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37281286     iterations=     7 aa      1.37112        -1.85385         1.99110    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25089674     iterations=    15 aa    -0.782322         1.60986        0.822528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53758927     iterations=    13 aa     0.857210        0.615211       -0.269429E-01
guidesymopt> BEST orientation guidesym value     -20.83344486     for aa      1.213390963        -1.738895770       -0.1983880724     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4409830     RMS=    0.7938897821E-02
guidesymcheck> mean and sd:         0.4570990497        0.3337163173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5415991108        1.5415991108       -3.1922488827
guidesymcheck> mean and sd:         0.4636466954        0.3396044895 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5415991108        3.0831982216       -3.1922488827
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51377 E=    -119.818733300597     steps=   95 RMS= 0.65068E-02 Markov E=    -120.440983037349     t=     3107.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51378 E=    -120.369551964337     steps=  113 RMS= 0.77398E-02 Markov E=    -120.440983037349     t=     3107.5
guidesymopt> initial guidesym value for identity orientation=    -19.76555768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54990315    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67265881     iterations=     9 aa     -1.02287        0.111389         1.26768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54508195     iterations=    11 aa     0.330948       -0.953286         2.06781    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67265881     iterations=    13 aa    -0.688993        0.660351        0.640868E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68567606     iterations=    10 aa      1.15540       -0.631785        -2.32478    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54990315     iterations=     8 aa      1.08153        0.217921         1.67065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94621387     iterations=     8 aa     0.482115       -0.987353        0.131153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88730431     iterations=     8 aa      1.29755         1.21766        0.691926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06829908     iterations=     7 aa     -2.41258         1.49438       -0.868267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94672382     iterations=    17 aa     -1.19627         1.09688        -1.08317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99323850     iterations=    11 aa     -1.81426       -0.195768        -1.95320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74742307     iterations=     9 aa      1.89039       -0.251440         1.90846    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68567606     iterations=    16 aa     0.325008        0.979078        0.818635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88730431     iterations=    12 aa      1.60681        0.643140        0.147616    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68567606     iterations=    17 aa    -0.759815        -2.04411        0.477922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87906494     iterations=     7 aa      1.75435       -0.130981         1.12357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99026127     iterations=    15 aa    -0.100582        -1.76125         2.41301    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68567606     iterations=    11 aa      1.15869       -0.330551        -1.94564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99323850     iterations=    14 aa     -2.40916        0.315399         2.15122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97695906     iterations=    16 aa     0.247367        0.526212        -2.39463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99966093     iterations=     8 aa     -1.53576        -2.61489        0.476111    
guidesymopt> BEST orientation guidesym value     -20.68567606     for aa      1.158686363       -0.3305507684        -1.945644000     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3695520     RMS=    0.7739848816E-02
guidesymcheck> mean and sd:         0.4792791457        0.3268595790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7150050721        1.7150050721       -3.1436429846
guidesymcheck> mean and sd:         0.4777619077        0.3166658292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5574180368        1.8696467672       -4.0284354503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51379 E=    -120.376621137803     steps=  106 RMS= 0.70836E-02 Markov E=    -120.369551964337     t=     3107.6
guidesymopt> initial guidesym value for identity orientation=    -19.80795633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07135158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12682791     iterations=    15 aa     -1.82959        -2.47005        0.720322    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19392879     iterations=    11 aa     -1.88975        0.238377       -0.678827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07651566     iterations=     9 aa     0.747767        -1.75775        0.396657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95083033     iterations=     8 aa     -2.34471        0.208425       -0.543725E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45723903     iterations=     8 aa      2.31261       -0.721198        -1.06639    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53066469     iterations=    12 aa    -0.222603        -1.12951        -1.92200    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53066469     iterations=    13 aa    -0.873214         2.04960       -0.516012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98428863     iterations=     9 aa    -0.529477        -2.83207       -0.438977    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53066469     iterations=    10 aa     0.453371       -0.873614       -0.706805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94837150     iterations=     8 aa     -1.54420        0.625525        0.778284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95493835     iterations=     7 aa     -3.00042       -0.151820        0.169852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95083033     iterations=    10 aa    -0.971567         2.46422        -1.01096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94166554     iterations=     9 aa     0.635110        0.833112         1.16246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53066469     iterations=     7 aa     -2.32084       -0.571340         1.01394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07651566     iterations=     8 aa     0.397943        -1.85065        0.138138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19392879     iterations=    11 aa     -1.75040       -0.595616       -0.535303E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94837150     iterations=    10 aa     0.530799        -1.46252       -0.525336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82165270     iterations=    13 aa     -2.22226         1.67745        0.622443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07651566     iterations=     8 aa      2.36344       -0.214212         1.67947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95812765     iterations=     8 aa      1.85184       -0.604316         2.14180    
guidesymopt> BEST orientation guidesym value     -20.53066469     for aa    -0.8732135446         2.049601622       -0.5160119336     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3766211     RMS=    0.7083623625E-02
guidesymcheck> mean and sd:         0.4737850707        0.3786267926 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.7415423663        1.7415423663       -3.4952193012
      40        1.9515215464        1.9515215464       -3.8690812379
guidesymcheck> suggest replacing atom       40 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51380 E=     -120.4304223217 steps=   89 RMS= 0.67793E-02                               t=     3107.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51381 E=     -119.2761929088 steps=   78 RMS= 0.57834E-02                               t=     3107.7
guidesymcheck> mean and sd:         0.4633997369        0.3503080144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5180841544        2.0798815632       -3.1435846373
guidesymcheck> new minimum improves the energy from     -120.3766211     to     -120.4304223    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51382 E=    -119.283248422954     steps=   82 RMS= 0.71254E-02 Markov E=    -120.430422321682     t=     3107.7
guidesymopt> initial guidesym value for identity orientation=    -20.17581583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68863149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89629708     iterations=     9 aa    -0.835645         1.75436        -2.17361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51447739     iterations=    16 aa     0.909742        0.949294        -2.24081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32926439     iterations=    11 aa      1.24184        -2.07372       -0.193735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27327984     iterations=     8 aa     0.772249        -1.53491        -1.68541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56721129     iterations=    25 aa    -0.626249       -0.720709        0.105386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28931642     iterations=    11 aa      2.36002         1.15779        -1.64874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56721129     iterations=    11 aa    -0.428100         2.35976         1.00995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13160107     iterations=    12 aa     0.456586        -1.69512        0.758896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48204274     iterations=    14 aa     -2.31022        0.804457         2.92016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14832023     iterations=    19 aa      1.96003         2.18592        0.839089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30807415     iterations=     8 aa    -0.476002        -1.95096        -1.00581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40273857     iterations=    14 aa      2.33658        0.607293         1.08566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13160107     iterations=    12 aa      2.01771       -0.531789        -2.36571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30807415     iterations=     8 aa     -1.34990        0.353977         1.36733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56721129     iterations=    16 aa     -1.05482       -0.458832E-02    -1.45503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28931642     iterations=     8 aa      1.25645       -0.270942         1.65219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26078259     iterations=    18 aa    -0.560764        -1.98022         1.32288    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68863149     iterations=     8 aa      1.06165        0.773350         2.38375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51447739     iterations=    24 aa      1.27175        0.773607        -2.66235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41579536     iterations=     8 aa    -0.268522       -0.755463        -1.62532    
guidesymopt> BEST orientation guidesym value     -20.68863149     for aa      1.061652291        0.7733497272         2.383747052     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4304223     RMS=    0.7125418474E-02
guidesymcheck> mean and sd:         0.4486617889        0.3258406730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7609250452        1.7609250452       -3.1069381875
guidesymcheck> mean and sd:         0.4709541828        0.3690750088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9570196384        2.7496739241       -3.5060700183
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51383 E=    -120.767331973445     steps=  104 RMS= 0.55189E-02 Markov E=    -120.430422321682     t=     3107.8
guidesymopt> initial guidesym value for identity orientation=    -20.10499830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79952444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76635493     iterations=    12 aa     -1.52613        -1.52371       -0.320572E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79952444     iterations=    13 aa     -2.27548       -0.537432         1.07558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67137682     iterations=    20 aa      1.11613         1.84869        0.315615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27304307     iterations=     7 aa    -0.380486E-01   -0.159394       -0.929103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97307467     iterations=     7 aa      1.41530         1.97415         1.17480    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79952444     iterations=     9 aa    -0.684471         2.07169       -0.610930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44828086     iterations=     9 aa     -1.43242         1.89747        0.160572    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79952444     iterations=    13 aa    -0.803468        -1.18636        -2.53070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22227022     iterations=     7 aa     -2.61354        -1.74442       -0.150199    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79952444     iterations=    12 aa     0.913021       -0.481353        0.444469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43255209     iterations=     7 aa     0.105727         2.31715        -2.06376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99293455     iterations=     7 aa    -0.730649         1.74678        0.884183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76635493     iterations=    20 aa     -2.01923       -0.859735       -0.469301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43255209     iterations=     9 aa      1.45576        0.808889E-01    0.210420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92160653     iterations=    17 aa     0.511002        0.734589         1.88028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35543062     iterations=    14 aa      2.41235       -0.473210        0.600753    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79952444     iterations=    21 aa     0.224304E-01     2.28929       -0.966259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76635493     iterations=    15 aa      1.13443       -0.207623        -1.80027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76635493     iterations=    12 aa    -0.148564         1.10792         1.62071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27304307     iterations=    13 aa      2.64974        -1.89215       -0.169884    
guidesymopt> BEST orientation guidesym value     -20.79952444     for aa    -0.6844714326         2.071692592       -0.6109297857     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7673320     RMS=    0.5518854937E-02
guidesymcheck> mean and sd:         0.4403100810        0.4036915094 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.8577010494        1.8577010494       -3.8395670178
      40        1.8736473178        1.8736473178       -3.3162077049
guidesymcheck> suggest replacing atom       40 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51384 E=     -120.3302086924 steps=  126 RMS= 0.73153E-02                               t=     3107.9
guidesymcheck> suggest replacing atom       23 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51385 E=     -120.0805776120 steps=   82 RMS= 0.78731E-02                               t=     3108.0
guidesymcheck> mean and sd:         0.4165960946        0.3411057228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6670448598        2.3726364443       -3.6307006880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51386 E=    -119.798278322257     steps=  147 RMS= 0.77755E-02 Markov E=    -120.767331973445     t=     3108.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51387 E=    -118.723999822867     steps=  111 RMS= 0.76851E-02 Markov E=    -120.767331973445     t=     3108.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51388 E=    -120.883041274394     steps=  129 RMS= 0.62977E-02 Markov E=    -120.767331973445     t=     3108.2
guidesymopt> initial guidesym value for identity orientation=    -20.17001230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08785951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82975620     iterations=    12 aa     0.759550       -0.865764         2.51835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59278936     iterations=    11 aa      2.10759       -0.857664        0.849107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21824132     iterations=     8 aa    -0.551211         1.52336        -1.99571    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08785951     iterations=    13 aa     -2.05463        0.636250        0.489906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82975620     iterations=     7 aa    -0.903622       -0.169810        -1.38232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28719685     iterations=    10 aa     0.456437       -0.967526        0.232699    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82975620     iterations=    10 aa    -0.257178       -0.818448        0.642382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31929801     iterations=    19 aa     -1.58603       -0.493584        -2.39762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71736081     iterations=    10 aa    -0.780289        0.377128        0.923345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22503642     iterations=    14 aa     -1.14346        -1.06151        -1.28860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62101578     iterations=    16 aa    -0.608766         1.51845         2.10430    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22503642     iterations=    14 aa      1.45320       -0.848390         1.70955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82975620     iterations=    10 aa     0.766321         2.19023        0.316839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37046040     iterations=    14 aa    -0.542776E-01   -0.183470        -1.41349    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27202502     iterations=     8 aa      1.57116         1.27889        -1.67313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98826060     iterations=    10 aa    -0.527668        -1.38460        0.795053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15715264     iterations=     9 aa    -0.755249        0.168547        0.155126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35551089     iterations=    12 aa      2.49787         1.42872        -1.15688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19958917     iterations=    12 aa     0.188472E-01     1.54186        -1.92049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82975620     iterations=     8 aa    -0.375196       -0.759139        0.352245    
guidesymopt> BEST orientation guidesym value     -21.08785951     for aa     0.8444753357       -0.5927826971        0.1863769364     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8830413     RMS=    0.6297724634E-02
guidesymcheck> mean and sd:         0.4259285753        0.3569320910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6253677859        1.6253677859       -3.7130383182
guidesymcheck> mean and sd:         0.4213500475        0.3814442234 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5749600633        2.3524687293       -3.5377547225
      40        2.1496448012        2.8261544470       -3.5914841524
guidesymcheck> suggest replacing atom       40 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51389 E=     -119.6397239067 steps=   49 RMS= 0.76081E-02                               t=     3108.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51390 E=     -119.4769788861 steps=   48 RMS= 0.63783E-02                               t=     3108.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51391 E=    -119.633978841018     steps=  100 RMS= 0.55182E-02 Markov E=    -120.883041274394     t=     3108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51392 E=    -120.889695487085     steps=   64 RMS= 0.71979E-02 Markov E=    -120.883041274394     t=     3108.4
guidesymopt> initial guidesym value for identity orientation=    -20.07872525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17057844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34156709     iterations=     7 aa    -0.403283        0.230205E-01    -1.03183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90924992     iterations=    11 aa     0.988001        0.329336       -0.876605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81428614     iterations=    13 aa     -1.01520        0.156975         1.48407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19215779     iterations=     9 aa    -0.902097E-01     1.04371        -2.39334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66917369     iterations=     6 aa    -0.914562       -0.196457       -0.970030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81428614     iterations=    11 aa     0.129985        -2.28125       -0.600951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34156709     iterations=     9 aa    -0.280614        0.521523        -3.02930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23691540     iterations=    13 aa     0.894699        -1.91649        -1.51745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34156709     iterations=     6 aa    -0.382839        0.281499        -2.16670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34156709     iterations=     9 aa    -0.244564       -0.315128        0.878957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12489876     iterations=    13 aa    -0.148275         1.58876        -1.07739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17060160     iterations=    10 aa      1.49832       -0.662544         1.39435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81428614     iterations=    13 aa    -0.301922        0.888036       -0.526354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77134965     iterations=    11 aa      1.23776        -1.75869        0.159026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81428614     iterations=     7 aa      2.10680       -0.888051        0.606520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27990432     iterations=     7 aa     -1.30617       -0.752421        -2.06013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22007131     iterations=    12 aa     -1.29600        -2.61731       -0.237074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66917369     iterations=     9 aa     -1.88561         2.10870         1.35931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14860155     iterations=    11 aa    -0.585639E-01    -1.54365        -1.47244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81428614     iterations=     9 aa     0.971414        0.881295        -2.60648    
guidesymopt> BEST orientation guidesym value     -21.17057844     for aa      1.133323466        0.9775775213E-01     1.416563990     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8896955     RMS=    0.7197862400E-02
guidesymcheck> mean and sd:         0.4103430839        0.3424267312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4238433032        0.4083707882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.4025203837        3.2584494239       -3.6984518674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51393 E=    -120.461486174416     steps=   80 RMS= 0.75071E-02 Markov E=    -120.889695487085     t=     3108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51394 E=    -120.994186301693     steps=  101 RMS= 0.63128E-02 Markov E=    -120.889695487085     t=     3108.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17582463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30413044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34611923     iterations=    12 aa      1.81091        0.911745        -1.51823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25162046     iterations=    13 aa    -0.562746         1.34330        -1.84566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28688136     iterations=    29 aa    -0.374000        -2.65853        0.546415    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26919679     iterations=     8 aa    -0.131453         2.05357        -2.27722    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67569840     iterations=    11 aa    -0.418676       -0.830173        0.809503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30413044     iterations=    12 aa      1.15321         3.05150       -0.137701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26919679     iterations=     9 aa     -1.05281         1.26320        -1.41711    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85987909     iterations=    20 aa     0.782425        -2.15914       -0.407954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19403899     iterations=    10 aa      1.12745        -1.27418       -0.761329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28688136     iterations=    37 aa     -1.61176        -2.02235        0.180118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67523715     iterations=    14 aa     -2.61532         1.44807         1.31453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67523715     iterations=    11 aa      2.40041        0.379054       -0.741249    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24012237     iterations=    10 aa      1.05209       -0.225081        0.858023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18777525     iterations=     6 aa     -1.68693         2.60137        0.439093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30413044     iterations=    14 aa     0.123342        0.844849E-01   -0.201782E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24012237     iterations=    12 aa    -0.184061        -1.21814        -1.85352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85987909     iterations=    17 aa     -1.02357       -0.198267         1.89891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34611923     iterations=    14 aa    -0.689094        -1.27653       -0.790461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54884688     iterations=     7 aa     -1.68634       -0.862170        -1.01529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54884688     iterations=    10 aa     0.834270E-01     1.38615        0.536817    
guidesymopt> BEST orientation guidesym value     -21.24012237     for aa      1.052093647       -0.2250812565        0.8580230244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9941863     RMS=    0.6312803336E-02
guidesymcheck> mean and sd:         0.4061789180        0.3486076126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5300408890        1.5300408890       -3.7958599122
guidesymcheck> mean and sd:         0.4168885428        0.4048063213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.4337628475        3.9638037365       -3.7958599122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51395 E=    -120.994032509206     steps=   57 RMS= 0.69968E-02 Markov E=    -120.994186301693     t=     3108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51396 E=    -121.260766761469     steps=   91 RMS= 0.54218E-02 Markov E=    -120.994032509206     t=     3108.6
guidesymopt> initial guidesym value for identity orientation=    -20.30450290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85068460    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94126187     iterations=    13 aa     0.981125        -1.35956        -2.95827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23790704     iterations=     9 aa     -1.61620        0.102381E-01    0.258925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42578320     iterations=    14 aa     -3.12259        0.418727        0.218353    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94126187     iterations=    12 aa     0.645172        -2.30542         1.17717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67256653     iterations=    11 aa    -0.851787        0.862253        -2.60599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41239250     iterations=     8 aa    -0.629895         1.00558        0.591150    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02356498     iterations=     9 aa    -0.486165         2.16669       -0.771085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50325787     iterations=     9 aa     0.691920E-01    -1.94029       -0.821333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26641241     iterations=    11 aa     0.147595        0.408075        0.353466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26093253     iterations=    13 aa     0.525089         1.82198       -0.971934    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67256653     iterations=     8 aa     0.442492        -1.07056         2.44579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94126187     iterations=    13 aa      1.09027        -2.24907         1.32889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50325787     iterations=    19 aa     0.836822E-01    -1.93757       -0.811407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30756188     iterations=    15 aa     -1.83538        0.518908        -2.12517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58514525     iterations=     9 aa    -0.735726       -0.429909       -0.729809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89934526     iterations=     8 aa     -1.08087        -2.32277        -1.12481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42578320     iterations=    11 aa     0.195225         2.99805        0.389999E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94126187     iterations=    10 aa     -2.24936         1.01193        -1.28670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67256653     iterations=     7 aa      2.38848       -0.326847       -0.770433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85068460     iterations=    10 aa     -2.35959       -0.486837         1.20307    
guidesymopt> BEST orientation guidesym value     -21.02356498     for aa    -0.4861654058         2.166687642       -0.7710849502     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2607668     RMS=    0.5421840426E-02
guidesymcheck> mean and sd:         0.4738286450        0.4538492922 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        2.0112295525        2.0112295525       -3.5028695922
      40        2.4572632440        2.4572632440       -3.6944783890
guidesymcheck> suggest replacing atom       40 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51397 E=     -120.2975676148 steps=   86 RMS= 0.74233E-02                               t=     3108.7
guidesymcheck> suggest replacing atom       18 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51398 E=     -120.1568966483 steps=   41 RMS= 0.61566E-02                               t=     3108.7
guidesymcheck> mean and sd:         0.4557328449        0.3784672895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51399 E=    -119.981590121735     steps=   87 RMS= 0.75058E-02 Markov E=    -121.260766761469     t=     3108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51400 E=    -121.331452198182     steps=   94 RMS= 0.78714E-02 Markov E=    -121.260766761469     t=     3108.8
guidesymopt> initial guidesym value for identity orientation=    -20.48413333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60063909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77909874     iterations=    17 aa    -0.520904       -0.644095        0.212172E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20181105     iterations=     7 aa     -1.06756         1.24584        0.767284    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19173219     iterations=     8 aa      1.02114        0.302140       -0.873549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65923126     iterations=    10 aa     -1.09344        -1.37289       -0.476670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60063909     iterations=     8 aa     -3.16312       -0.160836        0.162530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55130865     iterations=    11 aa      1.98958        0.730104       -0.586010E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00899089     iterations=    11 aa    -0.497916        0.738969       -0.179464    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19173219     iterations=    10 aa     0.997881        -2.26427         1.30951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36465262     iterations=    11 aa    -0.601608       -0.567354        0.982808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27087851     iterations=     9 aa      1.54585        0.162148        0.910383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00899089     iterations=    13 aa    -0.425132        0.787668       -0.362242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00899089     iterations=    19 aa    -0.535362        0.711019       -0.815656E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00899089     iterations=    14 aa      1.30125        -1.83925       -0.787270E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42969258     iterations=    10 aa      1.54994         1.05047         1.25069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00899089     iterations=    18 aa    -0.116912        -2.37162       -0.761959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38123865     iterations=     7 aa    -0.464981        -1.28827         2.37586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38123865     iterations=     7 aa      1.79317         1.37067        0.881675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14704497     iterations=    10 aa      1.28520        -2.52473       -0.406327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22334321     iterations=     8 aa      2.16125        -1.15222        -1.66010    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19173219     iterations=    12 aa     -2.09760         1.53720        -1.44605    
guidesymopt> BEST orientation guidesym value     -21.19173219     for aa     0.9978808198        -2.264267335         1.309506240     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3314522     RMS=    0.7871389076E-02
guidesymcheck> mean and sd:         0.3806816048        0.2721183271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3600330286        1.3600330286       -3.2292587754
guidesymcheck> mean and sd:         0.4087638901        0.3048192833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4833154669        1.7516848036       -3.3777273504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51401 E=    -119.554585626559     steps=   96 RMS= 0.55110E-02 Markov E=    -121.331452198182     t=     3108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51402 E=    -120.951276230517     steps=   65 RMS= 0.70809E-02 Markov E=    -121.331452198182     t=     3109.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51403 E=    -121.214030655743     steps=   55 RMS= 0.78957E-02 Markov E=    -121.331452198182     t=     3109.0
guidesymopt> initial guidesym value for identity orientation=    -20.54236311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89748203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74155509     iterations=    10 aa     0.656297         2.28740        0.487629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60998783     iterations=     8 aa     0.175457       -0.718400       -0.372011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35653280     iterations=     8 aa    -0.529986        0.421063       -0.588117    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89748203     iterations=     9 aa    -0.476560        -2.38513        -1.04689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64461756     iterations=     6 aa     0.370195E-01   -0.104100         1.61790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22850596     iterations=     7 aa      1.34623        -1.45390       -0.494296    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32735692     iterations=    16 aa     -1.14969        -1.82024        0.275698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60998783     iterations=    13 aa     0.816655       -0.196282         1.70955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74155509     iterations=     7 aa    -0.949780        0.480316        -2.35159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37277777     iterations=    11 aa      1.21320        0.746745         1.04529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32570049     iterations=    14 aa     0.993815         2.31663         1.01323    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74155509     iterations=    10 aa    -0.613199       -0.537806       -0.144743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74155509     iterations=    27 aa    -0.628877       -0.520450       -0.198831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37078084     iterations=     7 aa     -2.16180       -0.154461         1.65514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64461756     iterations=    18 aa     0.829178E-01   -0.952823E-01     2.36588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31080134     iterations=    20 aa      1.89643         1.92965        -2.67645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59672873     iterations=    10 aa      1.20735        0.909069       -0.962758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25718502     iterations=    12 aa     -1.04859        0.175273         2.42218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59672873     iterations=    11 aa     0.766019         1.22876       -0.366519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42815473     iterations=    12 aa     -1.51744        0.334172        -2.06928    
guidesymopt> BEST orientation guidesym value     -21.32735692     for aa     -1.149687957        -1.820240956        0.2756976596     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2140307     RMS=    0.7895677173E-02
guidesymcheck> mean and sd:         0.3730866974        0.2865454797 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3927328164        0.3217386507 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5673381936        2.1377392578       -3.6712713016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51404 E=    -120.961156895197     steps=   97 RMS= 0.59268E-02 Markov E=    -121.214030655743     t=     3109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51405 E=    -120.205219591897     steps=   65 RMS= 0.60605E-02 Markov E=    -121.214030655743     t=     3109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51406 E=    -120.531936620900     steps=  161 RMS= 0.73721E-02 Markov E=    -121.214030655743     t=     3109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51407 E=    -121.213901447709     steps=   51 RMS= 0.63879E-02 Markov E=    -121.214030655743     t=     3109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51408 E=    -119.979065105287     steps=  101 RMS= 0.71228E-02 Markov E=    -121.213901447709     t=     3109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51409 E=    -119.496218345782     steps=   97 RMS= 0.70271E-02 Markov E=    -121.213901447709     t=     3109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51410 E=    -121.213608370026     steps=   49 RMS= 0.67385E-02 Markov E=    -121.213901447709     t=     3109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51411 E=    -120.891410042597     steps=   65 RMS= 0.64386E-02 Markov E=    -121.213608370026     t=     3109.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51412 E=    -121.074169153520     steps=   88 RMS= 0.65639E-02 Markov E=    -121.213608370026     t=     3109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51413 E=    -120.426761856730     steps=  108 RMS= 0.74652E-02 Markov E=    -121.213608370026     t=     3109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51414 E=    -120.165000923406     steps=   60 RMS= 0.60492E-02 Markov E=    -121.213608370026     t=     3109.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51415 E=    -120.843774211984     steps=  106 RMS= 0.61187E-02 Markov E=    -121.213608370026     t=     3109.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51416 E=    -121.213248357391     steps=   61 RMS= 0.70183E-02 Markov E=    -121.213608370026     t=     3109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51417 E=    -119.710981115829     steps=   97 RMS= 0.61722E-02 Markov E=    -121.213248357391     t=     3109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51418 E=    -121.006978026826     steps=   51 RMS= 0.67712E-02 Markov E=    -121.213248357391     t=     3109.7
guidesymopt> initial guidesym value for identity orientation=    -20.55044484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67307557    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77495995     iterations=    12 aa     -1.98513         1.20021        -1.12385    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77495995     iterations=     9 aa     0.725945        -1.35388        -2.63757    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84841545     iterations=    10 aa    -0.894595       -0.310764E-01    -1.42210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36236709     iterations=    13 aa    -0.750613       -0.852385        -1.61886    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84841545     iterations=    15 aa      2.45908       -0.880464        -1.02359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37373177     iterations=    12 aa    -0.628832       -0.459434         1.99436    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.37466370     iterations=    18 aa      1.10698        0.454718E-01    -1.34824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84841545     iterations=    18 aa     -1.49071         2.29607         1.15576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45137572     iterations=     8 aa      1.10643         1.73403         1.14619    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37466370     iterations=    14 aa     -2.17190         1.38269        -1.39873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44026667     iterations=    11 aa     -2.00638       -0.347498        -1.79972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23520357     iterations=    12 aa      1.62036        0.899028       -0.930931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34017635     iterations=    13 aa     -1.58845       -0.540776        0.501786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67307557     iterations=    18 aa    -0.830961E-01   -0.387335E-01    -1.47126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95279395     iterations=    18 aa      1.12361        0.520868         1.93727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44249249     iterations=     8 aa     0.941016        -1.20111         1.18356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65395310     iterations=    18 aa      1.84373        -1.72142        -1.32145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65395310     iterations=    17 aa    -0.621319         1.49794        -2.92867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45137572     iterations=     8 aa     -1.25430        0.306526       -0.650422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65395310     iterations=    22 aa    -0.993538       -0.224631       -0.527009    
guidesymopt> BEST orientation guidesym value     -21.37466370     for aa     -2.171900584         1.382687895        -1.398727507     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0069780     RMS=    0.6771184315E-02
guidesymcheck> mean and sd:         0.3702892967        0.3069846187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3475162112        1.3475162112       -3.0834140828
guidesymcheck> mean and sd:         0.3735666287        0.3097193849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3526265563        1.7801364485       -3.4815161660
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51419 E=    -119.646705875576     steps=   93 RMS= 0.65638E-02 Markov E=    -121.006978026826     t=     3109.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51420 E=    -121.295596382455     steps=   91 RMS= 0.69656E-02 Markov E=    -121.006978026826     t=     3109.9
guidesymopt> initial guidesym value for identity orientation=    -20.48075213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89013074    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89013074     iterations=     9 aa      1.24235        -1.91122       -0.167071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89013074     iterations=    14 aa      2.32286       -0.450485        0.658055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89220627     iterations=    11 aa     -2.08583        -1.27289         1.31023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74468387     iterations=    18 aa     0.360453       -0.897342         2.02864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48384154     iterations=     8 aa     0.304698       -0.706364        -2.87991    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53207140     iterations=    11 aa     -2.00425       -0.407189        -1.69820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43019627     iterations=     7 aa     0.515672        0.148659        -2.68321    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89013074     iterations=    10 aa      1.66126        -1.55501        0.875372E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89220627     iterations=     9 aa    -0.798207         2.01229       -0.648427    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89220627     iterations=    16 aa     0.576235         2.35536        -1.28375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41723526     iterations=    12 aa      1.65667        0.440204        -2.06323    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11553718     iterations=    13 aa      1.02324        0.280761       -0.900781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75797126     iterations=    12 aa     -1.19491       -0.970803        -2.68891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30232021     iterations=     8 aa     -1.09857         1.86540         1.39438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53207140     iterations=    14 aa     0.245327         1.43367       -0.281512E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89013074     iterations=    15 aa    -0.868645        0.266372         1.00497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74468387     iterations=    21 aa    -0.562674       -0.565554       -0.155813    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11553718     iterations=    12 aa    -0.678066E-01    -2.26065        0.888689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89013074     iterations=     8 aa    -0.956264        0.500872E-01     1.45844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89013074     iterations=     9 aa      1.28940        -1.87783       -0.140531    
guidesymopt> BEST orientation guidesym value     -21.11553718     for aa    -0.6780661205E-01    -2.260649191        0.8886889491     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2955964     RMS=    0.6965554472E-02
guidesymcheck> mean and sd:         0.3933427828        0.2725462438 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.2466939843        1.2466939843       -3.1817720625
guidesymcheck> mean and sd:         0.4168366225        0.3128759771 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.4013349016        1.8928417108       -3.5720589908
       6        1.4521752871        2.0114153547       -3.5947157169
guidesymcheck> suggest replacing atom        6 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51421 E=     -120.5940717885 steps=   57 RMS= 0.71400E-02                               t=     3110.0
guidesymcheck> suggest replacing atom       46 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51422 E=     -120.4660170948 steps=   52 RMS= 0.75206E-02                               t=     3110.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51423 E=    -118.634589865600     steps=  123 RMS= 0.66632E-02 Markov E=    -121.295596382455     t=     3110.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51424 E=    -121.294284286503     steps=  105 RMS= 0.72318E-02 Markov E=    -121.295596382455     t=     3110.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51425 E=    -121.311495927118     steps=   81 RMS= 0.64515E-02 Markov E=    -121.294284286503     t=     3110.2
guidesymopt> initial guidesym value for identity orientation=    -20.43214662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90092906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74220048     iterations=    24 aa     -1.96529        0.900693        0.522304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34518140     iterations=    11 aa      1.57262       -0.380926       -0.578662E-03
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41411245     iterations=     9 aa     0.988819E-01    0.131163        -2.02139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81368122     iterations=    12 aa    -0.937774        0.136876        -1.61364    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05675621     iterations=    10 aa    -0.343765        0.846727       -0.564134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74220048     iterations=    22 aa      1.14439       -0.395488E-01     1.51415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26391735     iterations=     7 aa     -1.63020        0.362411        0.257622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58030921     iterations=    10 aa    -0.139590        0.733634E-01    -3.00562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25545195     iterations=    11 aa     -1.16987         2.04470       -0.780699    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05675621     iterations=     9 aa     -1.24708        -2.24993        -1.15688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81368122     iterations=    16 aa    -0.622560         2.49520         1.02151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81368122     iterations=     9 aa    -0.811017E-01   -0.919188         1.43007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65634154     iterations=    12 aa     0.235440        -1.74834        0.692533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65634154     iterations=     8 aa    -0.359380        -1.67943        0.186474    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18931053     iterations=    21 aa     -2.28867        0.610538        -1.15711    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18931053     iterations=    10 aa     0.321103         1.02072        0.884625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81368122     iterations=     8 aa    -0.389530       -0.766215        0.717354    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18931053     iterations=    12 aa     -1.86596         2.04214        -1.56665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09899123     iterations=     7 aa     -2.10499       -0.221085         2.07361    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18931053     iterations=    12 aa      1.10559        0.101086        -1.24264    
guidesymopt> BEST orientation guidesym value     -21.18931053     for aa     0.3211032806         1.020715909        0.8846248274     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3114959     RMS=    0.6451458379E-02
guidesymcheck> mean and sd:         0.4006833814        0.2889418126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3113198654        1.3113198654       -3.3956399591
guidesymcheck> mean and sd:         0.3794383574        0.2614587692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.1665284052        2.0932864860       -3.1612000928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51426 E=    -121.314169048730     steps=   78 RMS= 0.68902E-02 Markov E=    -121.311495927118     t=     3110.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51427 E=    -120.358460452750     steps=   91 RMS= 0.60631E-02 Markov E=    -121.314169048730     t=     3110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51428 E=    -121.043385231595     steps=  124 RMS= 0.75830E-02 Markov E=    -121.314169048730     t=     3110.4
guidesymopt> initial guidesym value for identity orientation=    -20.53078049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63678737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75831329     iterations=    11 aa      2.42981       -0.603865       -0.890452    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75831329     iterations=    11 aa    -0.867218       -0.115442        -1.05140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46723811     iterations=     9 aa      1.48199       -0.780875       -0.344708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89645628     iterations=    10 aa    -0.735702         1.98334       -0.386851    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12405067     iterations=    12 aa     -1.63080        -1.36883       -0.116454    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12405067     iterations=    11 aa     -2.28331        0.928541        -1.26844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75405053     iterations=    17 aa     -1.42717        -1.79496        -1.24823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50298808     iterations=     9 aa      1.48220       -0.813509         1.76702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45471078     iterations=    11 aa      1.93199        -2.05009        0.448767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06095672     iterations=    25 aa    -0.815618        -2.32873       -0.956919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89645628     iterations=    13 aa     -2.29481        -1.05692         1.41957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66956456     iterations=    12 aa      1.61482        -1.05100        0.510268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58916895     iterations=    22 aa      1.39519         1.70995        0.580551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50298808     iterations=     9 aa      1.54937       -0.748405         1.84273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89645628     iterations=     9 aa     -2.30511       -0.141305         1.09225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26204053     iterations=     9 aa     0.431273        -1.31193       -0.127727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38633733     iterations=    13 aa     -1.79723        0.283363        0.641966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06095672     iterations=    15 aa     -2.54312        -1.44575        -1.37627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63678737     iterations=     8 aa    -0.301504         3.04775        0.947820E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63678737     iterations=     8 aa     0.855079E-03   -0.105004         1.16492    
guidesymopt> BEST orientation guidesym value     -21.12405067     for aa     -1.630802473        -1.368832685       -0.1164540071     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0433852     RMS=    0.7583016249E-02
guidesymcheck> mean and sd:         0.4122024523        0.4333106409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        3.1678576234        3.1678576234       -3.3850580487
guidesymcheck> mean and sd:         0.4374724713        0.4475772981 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.8168512055        4.9847088288       -3.3850580487
       6        2.7449362502        3.7116238952       -3.2135666524
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51429 E=     -121.0435688444 steps=   64 RMS= 0.68127E-02                               t=     3110.4
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51430 E=     -121.4898418241 steps=   87 RMS= 0.53576E-02                               t=     3110.5
guidesymcheck> new minimum improves the energy from     -121.0433852     to     -121.4898418    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51431 E=    -120.486755021161     steps=   73 RMS= 0.66013E-02 Markov E=    -121.489841824054     t=     3110.5
guidesymopt> initial guidesym value for identity orientation=    -20.22266660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88985085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04142584     iterations=    16 aa      1.18117       -0.305915        -1.85393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74553509     iterations=    10 aa      1.14337        0.573551E-02     1.29299    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04142584     iterations=    12 aa     0.722152E-01     1.11560         1.31108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22767540     iterations=    15 aa    -0.150649        -1.41059       -0.100607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26659496     iterations=    14 aa     0.114445        0.132391        -1.58832    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67186879     iterations=    10 aa      1.20185        0.265596       -0.742102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00813522     iterations=     7 aa     -1.57027        0.207505        0.775888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33961639     iterations=     7 aa      1.86252         1.98440       -0.915123    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09980073     iterations=    12 aa      1.22144        0.823675        -2.94803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29958151     iterations=    11 aa     0.123391        -1.40096       -0.495903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88985085     iterations=    16 aa      1.78360         1.46625       -0.960183E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26659496     iterations=    14 aa     -2.27786         2.33010       -0.163477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00044866     iterations=     7 aa     0.834283        0.803516         1.55648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48594143     iterations=    15 aa     0.253090         1.41316        0.141532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10466583     iterations=    10 aa    -0.893490        0.520221       -0.694660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27284240     iterations=    11 aa     -1.16752        -1.04335         1.32426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26659496     iterations=    13 aa     0.205716        0.666101E-01    -2.67428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22767540     iterations=    10 aa     -1.85997       -0.266625        -2.15223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88985085     iterations=    15 aa      1.02033         2.09642        0.340652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24141010     iterations=    15 aa     -2.38759        -1.19973       -0.359997    
guidesymopt> BEST orientation guidesym value     -21.09980073     for aa      1.221443763        0.8236753797        -2.948029853     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4898418     RMS=    0.6601340268E-02
guidesymcheck> mean and sd:         0.3902406687        0.2779379810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.2882744815        1.2882744815       -2.7882328881
guidesymcheck> mean and sd:         0.4120145269        0.3268640552 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4505012460        1.9594668624       -3.3640219703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51432 E=    -119.379776669177     steps=  223 RMS= 0.45665E-02 Markov E=    -121.489841824054     t=     3110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51433 E=    -121.488833387111     steps=   64 RMS= 0.74574E-02 Markov E=    -121.489841824054     t=     3110.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51434 E=    -121.036389452780     steps=  163 RMS= 0.75582E-02 Markov E=    -121.488833387111     t=     3110.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51435 E=    -120.537616875030     steps=   62 RMS= 0.68595E-02 Markov E=    -121.488833387111     t=     3110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51436 E=    -121.031309442725     steps=  114 RMS= 0.50920E-02 Markov E=    -121.488833387111     t=     3110.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51437 E=    -121.489263390402     steps=   65 RMS= 0.62220E-02 Markov E=    -121.488833387111     t=     3111.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51438 E=    -121.525661264628     steps=   61 RMS= 0.66308E-02 Markov E=    -121.489263390402     t=     3111.0
guidesymopt> initial guidesym value for identity orientation=    -20.33160370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01882830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61995477     iterations=    15 aa      1.88868       -0.141226        -2.08598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57378696     iterations=    10 aa    -0.725779       -0.212514       -0.194266    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22548833     iterations=    12 aa    -0.949898        0.317313         1.00834    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29474445     iterations=     7 aa     -1.77496       -0.964520        0.447246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91293492     iterations=    16 aa      1.06247         1.16937         2.71144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01882830     iterations=     7 aa    -0.941533        0.808930        -2.68641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27488474     iterations=    12 aa      1.60890       -0.582933       -0.419041    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22548833     iterations=    10 aa     0.246151        -2.25269       -0.653918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01882830     iterations=    20 aa    -0.542504         1.72329        -3.52869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45175873     iterations=     8 aa      1.15232       -0.358692         2.00478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90718736     iterations=     7 aa     0.401641        0.989327        0.737039    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22548833     iterations=    12 aa     -1.73634        -2.02314        -1.36199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61995477     iterations=    10 aa    -0.149736         1.47526        0.640674    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22548833     iterations=     8 aa    -0.158933        0.987493       -0.994659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39978056     iterations=    19 aa      1.17012        -2.87469        0.131464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90718736     iterations=    22 aa     -1.08765         2.95870        -1.64488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90718736     iterations=    12 aa     -1.20639        -1.72928        0.220136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18192480     iterations=    13 aa      1.92745       -0.982926       -0.391163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91293492     iterations=    13 aa     -2.13778        0.337465        0.690064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91293492     iterations=    11 aa     0.705798       -0.786778       -0.188373    
guidesymopt> BEST orientation guidesym value     -21.22548833     for aa    -0.1589330771        0.9874930507       -0.9946591244     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5256613     RMS=    0.6630779857E-02
guidesymcheck> mean and sd:         0.4034607053        0.3233691806 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6254679910        1.6254679910       -2.7853712915
guidesymcheck> mean and sd:         0.4002140340        0.3237312434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4230850805        1.4736579824       -3.2210683966
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51439 E=    -120.250470046913     steps=  115 RMS= 0.73830E-02 Markov E=    -121.525661264628     t=     3111.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51440 E=    -120.590551328377     steps=  219 RMS= 0.59241E-02 Markov E=    -121.525661264628     t=     3111.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51441 E=    -121.025949679688     steps=   75 RMS= 0.76136E-02 Markov E=    -121.525661264628     t=     3111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51442 E=    -121.308295984889     steps=   66 RMS= 0.77798E-02 Markov E=    -121.525661264628     t=     3111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51443 E=    -120.940097782745     steps=   88 RMS= 0.76528E-02 Markov E=    -121.525661264628     t=     3111.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51444 E=    -121.278892123318     steps=   94 RMS= 0.77079E-02 Markov E=    -121.525661264628     t=     3111.4
guidesymopt> initial guidesym value for identity orientation=    -20.08968259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89441555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33175357     iterations=     9 aa    -0.758322        0.325796        -1.35938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42197898     iterations=    10 aa     0.702870         1.29535       -0.261707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65578126     iterations=    13 aa     -2.15972        0.956273        -1.16534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00657482     iterations=    14 aa    -0.331742        0.943700       -0.642778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39651835     iterations=    15 aa      2.41647        -1.33160         1.93103    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00657482     iterations=    12 aa    -0.845757        0.528831        0.593603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65578126     iterations=    13 aa     -1.66598        -1.28295        0.393242E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24121435     iterations=    10 aa      2.04866       -0.896746E-01    -1.64290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14487042     iterations=    13 aa      1.30794         2.67763       -0.100959E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65662574     iterations=    11 aa    -0.969266        -2.01176        0.388992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24121435     iterations=    15 aa    -0.890198         1.69465         1.32894    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00657482     iterations=    13 aa    -0.440278        0.885869       -0.417116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42197898     iterations=     9 aa      1.77697        0.132050        -1.81045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25138510     iterations=    10 aa    -0.209386        0.159645         1.88234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97805153     iterations=    13 aa    -0.925268       -0.740101         1.63969    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00657482     iterations=    18 aa     -1.03140        0.217775         1.23188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64251117     iterations=    20 aa    -0.663437        -1.17355        -2.19462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34733885     iterations=    12 aa     -2.60345        0.942761E-01     1.41454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89441555     iterations=     8 aa      1.14423         2.01964        0.346830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30113101     iterations=    12 aa    -0.288145         1.74309        -1.78157    
guidesymopt> BEST orientation guidesym value     -21.00657482     for aa     -1.031404366        0.2177751348         1.231878306     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2788921     RMS=    0.7707932544E-02
guidesymcheck> mean and sd:         0.4113699566        0.3209542574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6039484932        1.6039484932       -2.9346862328
guidesymcheck> mean and sd:         0.4104172465        0.3191049336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3887239557        1.9852249825       -3.6669411347
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51445 E=    -120.560935276980     steps=  104 RMS= 0.61407E-02 Markov E=    -121.278892123318     t=     3111.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51446 E=    -121.280942728365     steps=   55 RMS= 0.64783E-02 Markov E=    -121.278892123318     t=     3111.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51447 E=    -121.283312884664     steps=   53 RMS= 0.73050E-02 Markov E=    -121.280942728365     t=     3111.6
guidesymopt> initial guidesym value for identity orientation=    -20.09821098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79821046    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07685622     iterations=    12 aa      2.30280         1.24365         1.36840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21847171     iterations=     9 aa     0.457102         2.11404       -0.432644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79821046     iterations=    10 aa    -0.999383         2.44616         1.13473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61015884     iterations=     8 aa     -1.01510        -1.07637        -2.50134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45511932     iterations=    12 aa     -1.25622         1.19408         1.74582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07685622     iterations=    11 aa     -1.15188       -0.204248         1.90181    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07685622     iterations=    10 aa      1.55225        -1.50735        0.119716    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07685622     iterations=    22 aa    -0.921769        -2.25876        -1.15034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58361910     iterations=     9 aa     -1.29448        -1.69212        0.354782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45511932     iterations=     7 aa     -2.21624        0.468244        -2.00376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22459482     iterations=    10 aa     -1.19305         1.61320         1.51998    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07685622     iterations=    21 aa     -1.02720        0.220510         1.21203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63261863     iterations=    15 aa     -2.39228        0.521616        -1.00277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79821046     iterations=    11 aa      1.37916         1.84083        0.220727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63261863     iterations=    10 aa      1.00412        0.505147E-02    -1.40821    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07685622     iterations=    20 aa    -0.859985        0.507122        0.627127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58361910     iterations=    12 aa      1.10591       -0.618783E-01    -1.22174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61015884     iterations=    13 aa     0.265132        -1.05850       -0.780845    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07685622     iterations=    13 aa     0.821715         1.04424        -2.43658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05169691     iterations=     7 aa     -2.44873        -1.24412       -0.777742    
guidesymopt> BEST orientation guidesym value     -21.07685622     for aa      1.552254290        -1.507349533        0.1197156880     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2833129     RMS=    0.7305031219E-02
guidesymcheck> mean and sd:         0.3767259481        0.2919177290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4481215488        1.4481215488       -3.7557693634
guidesymcheck> mean and sd:         0.3905179517        0.3143607326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5601413543        1.6288907453       -2.9318809976
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51448 E=    -120.729652250328     steps=   71 RMS= 0.74632E-02 Markov E=    -121.283312884664     t=     3111.6
guidesymopt> initial guidesym value for identity orientation=    -20.12546590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48447909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20536677     iterations=    14 aa      1.24123         1.05565         1.48613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40145716     iterations=    21 aa     0.172493        0.657356E-03    -1.13234    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48447909     iterations=    11 aa     0.651282         2.50220        -1.02031    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63024285     iterations=    23 aa     -1.20499        -1.84530        0.148739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19601330     iterations=     9 aa      1.36383         1.62054         2.47637    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63024285     iterations=    24 aa    -0.975383        -1.98820        0.284757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94786171     iterations=    11 aa     -1.70616        0.270154         1.74863    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63024285     iterations=    20 aa    -0.776328        -2.08880        0.394932    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67355388     iterations=     7 aa    -0.394624         2.51045        0.947732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63024285     iterations=    19 aa      1.12382       -0.447526        -2.24629    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67355388     iterations=    11 aa      2.33378        -1.22109        -1.07738    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11487850     iterations=    13 aa     -1.00015        0.179322         1.29725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67355388     iterations=    13 aa    -0.320774       -0.796454        0.891813    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11487850     iterations=    16 aa      2.28052       -0.405542        0.762638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11098732     iterations=     8 aa    -0.303058        -1.31425         1.11808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20536677     iterations=    14 aa      1.38645       -0.390921       -0.861732E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63024285     iterations=    40 aa    -0.201400         1.05301         1.65044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63024285     iterations=    20 aa     0.513751        0.792449        0.252069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32830774     iterations=    17 aa     0.262936        0.143196        -1.87764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21907621     iterations=    12 aa     -1.08408       -0.400230        -1.38285    
guidesymopt> BEST orientation guidesym value     -21.11487850     for aa      2.280522688       -0.4055417153        0.7626378202     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7296523     RMS=    0.7463229763E-02
guidesymcheck> mean and sd:         0.3961902483        0.3373177502 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6613414112        1.6613414112       -2.9513602365
guidesymcheck> mean and sd:         0.3716080376        0.2979010863 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.4035941479        2.7180052480       -3.0070793296
      42        1.5354620593        1.7350204544       -3.8077057112
guidesymcheck> suggest replacing atom       42 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51449 E=     -120.7297339753 steps=   43 RMS= 0.75990E-02                               t=     3111.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51450 E=     -119.9015892009 steps=   40 RMS= 0.72463E-02                               t=     3111.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51451 E=    -120.083910297761     steps=   75 RMS= 0.67166E-02 Markov E=    -120.729652250328     t=     3111.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51452 E=    -120.721540167978     steps=   71 RMS= 0.74634E-02 Markov E=    -120.729652250328     t=     3111.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.04818794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31263447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13451203     iterations=     9 aa     -1.00494        0.959619       -0.845474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19149245     iterations=     8 aa    -0.311081         1.97661        -1.71935    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41328270     iterations=    19 aa    -0.136376         1.43277        0.563216    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59200584     iterations=     9 aa     0.895875         2.21838        0.455273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20715477     iterations=     9 aa     0.253171       -0.444401         1.84941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37901599     iterations=     7 aa     -2.28803        -1.31071         1.07119    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59200584     iterations=     9 aa    -0.771539       -0.264820       -0.731716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31263447     iterations=     9 aa    -0.517669         1.44210         1.67902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28881876     iterations=    18 aa     -1.24467        0.528282       -0.918253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31263447     iterations=    19 aa     -1.08183        -1.47090        0.442046E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41328270     iterations=    10 aa     0.149760E-01     1.42668        0.389929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28881876     iterations=     8 aa      1.74607        0.630055        0.290218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41328270     iterations=    12 aa      1.97606       -0.476667        -2.37573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19149245     iterations=    13 aa     -1.29576         1.10505       -0.735335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28881876     iterations=    10 aa      1.58890        -1.20371        -1.06736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45797554     iterations=    14 aa     -2.15842       -0.212897       -0.560763    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06964476     iterations=     8 aa    -0.177615        0.947216       -0.897727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03788367     iterations=     7 aa     -1.62749        0.265576         2.26319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76379490     iterations=     7 aa      1.15832       -0.859363         1.67794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16984462     iterations=     9 aa     0.948437       -0.830194       -0.910592    
guidesymopt> BEST orientation guidesym value     -21.06964476     for aa    -0.1776151233        0.9472160790       -0.8977265530     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7215402     RMS=    0.7463433252E-02
guidesymcheck> mean and sd:         0.3784517438        0.3008687419 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.4262785765        1.4262785765       -3.0107952645
      42        1.4607556039        1.4607556039       -3.7718851881
guidesymcheck> suggest replacing atom       42 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51453 E=     -120.7223357923 steps=   56 RMS= 0.75234E-02                               t=     3111.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51454 E=     -119.9182833568 steps=   66 RMS= 0.78506E-02                               t=     3111.9
guidesymcheck> mean and sd:         0.3929266934        0.3216277530 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51455 E=    -120.011956145517     steps=  105 RMS= 0.75565E-02 Markov E=    -120.721540167978     t=     3112.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51456 E=    -120.851768307267     steps=  140 RMS= 0.72573E-02 Markov E=    -120.721540167978     t=     3112.1
guidesymopt> initial guidesym value for identity orientation=    -20.24655041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57772208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25420880     iterations=    11 aa     -2.42663         1.32472        0.366965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50930157     iterations=    10 aa     0.104524         2.46556        -1.38061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48347956     iterations=    17 aa     -1.70695         1.40716        -1.17786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46620687     iterations=    14 aa    -0.482595E-01    -2.12292        -1.72260    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36304908     iterations=     7 aa     -2.62065       -0.699898       -0.500589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37261968     iterations=    15 aa    -0.408416       -0.590572E-01    -1.75751    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67263717     iterations=     9 aa     -2.64628       -0.221834        -1.86158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46620687     iterations=     8 aa    -0.832697E-01     1.73239        -1.88100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57772208     iterations=    11 aa     -2.27002        -1.91792        0.155654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50930157     iterations=    11 aa     -1.92981        -1.21100         1.06291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51907246     iterations=     7 aa     0.124651        -2.17204         1.27126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56252615     iterations=    11 aa     -1.29641        0.401805       -0.764690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37474268     iterations=    12 aa     -1.34161        -1.01656        0.418717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50930157     iterations=     7 aa     -1.82714        -1.44853         1.17283    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89534492     iterations=     5 aa    -0.411904        -2.21467        0.669565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48347956     iterations=    13 aa     0.954550        0.683808        0.620880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46620687     iterations=    10 aa      1.40293        -1.04379       -0.441398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40080175     iterations=     7 aa     0.831773       -0.722917         1.43345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54949192     iterations=    10 aa     -1.82441       -0.820418        -1.56277    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43776072     iterations=    12 aa      1.29044         1.31047        0.258184    
guidesymopt> BEST orientation guidesym value     -20.89534492     for aa    -0.4119039522        -2.214668854        0.6695654716     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8517683     RMS=    0.7257335852E-02
guidesymcheck> mean and sd:         0.4614267103        0.4087500046 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6898502740        1.6898502740       -3.5704432507
      36        2.4823875680        2.4823875680       -3.7129285324
guidesymcheck> suggest replacing atom       36 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51457 E=     -120.4138824393 steps=   87 RMS= 0.58685E-02                               t=     3112.1
guidesymcheck> suggest replacing atom       48 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51458 E=     -119.6467416428 steps=   53 RMS= 0.65364E-02                               t=     3112.2
guidesymcheck> mean and sd:         0.4232095389        0.2973352509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51459 E=    -119.764849434720     steps=   94 RMS= 0.79548E-02 Markov E=    -120.851768307267     t=     3112.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51460 E=    -119.920847531031     steps=   73 RMS= 0.67480E-02 Markov E=    -120.851768307267     t=     3112.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51461 E=    -120.212548302064     steps=  121 RMS= 0.66581E-02 Markov E=    -120.851768307267     t=     3112.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51462 E=    -120.710497832992     steps=   72 RMS= 0.77232E-02 Markov E=    -120.851768307267     t=     3112.4
guidesymopt> initial guidesym value for identity orientation=    -20.11596664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26873883    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48184603     iterations=    17 aa     0.193351         1.34879         1.20979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41314684     iterations=    25 aa     0.163896       -0.596925         1.96648    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83480256     iterations=    15 aa    -0.725678         2.51178        0.961654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20196094     iterations=    19 aa      1.31585       -0.572100       -0.296182    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83480256     iterations=     9 aa    -0.358721       -0.716665        0.653948    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06016409     iterations=     8 aa     -1.19930         1.16424       -0.190800    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83480256     iterations=    10 aa      2.35269        0.548871       -0.508490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31693684     iterations=    20 aa      2.17041        0.385706         1.45140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33720966     iterations=     9 aa    -0.235600        0.409149E-01    0.913577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17176144     iterations=    16 aa    -0.551541        -1.43559        -1.20852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48184603     iterations=    12 aa    -0.105080        -2.02661         1.06466    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29097205     iterations=    11 aa      1.17594         2.04691         1.71908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25114356     iterations=    20 aa     -1.54938       -0.977308        -1.29850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64888400     iterations=    25 aa      1.23280         2.39296        -1.18966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29097205     iterations=     8 aa    -0.558742        -1.82367         2.57190    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83480256     iterations=    11 aa    -0.710607       -0.360981       -0.552264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64888400     iterations=    20 aa     0.141031       -0.913452        -1.30858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48184603     iterations=    13 aa     -1.07163         1.42913         2.43171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42540585     iterations=     9 aa     -2.35623       -0.696007        -1.72944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06311241     iterations=    11 aa     -1.65929        0.430014E-01     1.08403    
guidesymopt> BEST orientation guidesym value     -20.83480256     for aa    -0.3587214741       -0.7166649587        0.6539478587     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7104978     RMS=    0.7723225351E-02
guidesymcheck> mean and sd:         0.5097368973        0.4851804854 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        2.0951059002        2.0951059002       -3.5932755992
      36        2.7413202445        2.7413202445       -3.6943778960
guidesymcheck> suggest replacing atom       36 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51463 E=     -120.7112222650 steps=  105 RMS= 0.59193E-02                               t=     3112.5
guidesymcheck> suggest replacing atom       40 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51464 E=     -120.4816062407 steps=   56 RMS= 0.70379E-02                               t=     3112.5
guidesymcheck> mean and sd:         0.4890348402        0.4387637735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.2655802482        3.0962053744       -3.3205707778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51465 E=    -119.881464436539     steps=   81 RMS= 0.78249E-02 Markov E=    -120.710497832992     t=     3112.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51466 E=    -121.067878612284     steps=  118 RMS= 0.66371E-02 Markov E=    -120.710497832992     t=     3112.6
guidesymopt> initial guidesym value for identity orientation=    -19.96207438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48315117    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72019743     iterations=    10 aa      1.05119        0.826571E-01    -1.22806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31052138     iterations=     9 aa      1.01025        0.416296         2.31812    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72019743     iterations=    14 aa     -1.20862        -1.80411        0.264519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15211291     iterations=     9 aa      1.10042        -1.23175         1.20867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96242892     iterations=    15 aa     -1.09215        -2.40843        0.158070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31052138     iterations=    13 aa     -2.35765        -1.41177         1.21274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52275249     iterations=     9 aa      1.52547         1.61907        0.268252E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48315117     iterations=    11 aa      1.01741       -0.558883        0.476172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68206904     iterations=    13 aa      1.50835        -1.61194        0.615285E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31762430     iterations=    10 aa    -0.245667        -1.68979         2.03269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30313656     iterations=    29 aa      1.44513        0.167238         2.01357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30313656     iterations=     8 aa    -0.455091        -1.23694        -1.50778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97986425     iterations=    13 aa     -1.04759         1.14882       -0.955264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48315117     iterations=     8 aa     -1.30709         1.50728       -0.110276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15211291     iterations=    17 aa     -1.29730        -1.06640        -1.31799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48315117     iterations=     9 aa     0.716917       -0.900489       -0.226415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03826108     iterations=    14 aa     0.166506       -0.466092        -1.95475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24621787     iterations=    14 aa     0.617146       -0.833106        -1.14419    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72019743     iterations=     8 aa    -0.237897         1.13767         1.85932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52275249     iterations=     9 aa    -0.895849       -0.316460       -0.877060    
guidesymopt> BEST orientation guidesym value     -20.72019743     for aa    -0.2378972569         1.137673103         1.859320681     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0678786     RMS=    0.6637056850E-02
guidesymcheck> mean and sd:         0.4417449506        0.2975172918 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4351622742        0.2854905126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.4274940235        2.5500720403       -3.0846041652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51467 E=    -121.189135717654     steps=  131 RMS= 0.59488E-02 Markov E=    -121.067878612284     t=     3112.7
guidesymopt> initial guidesym value for identity orientation=    -20.27908834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05565942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56875080     iterations=     6 aa    -0.910437        0.358223        -2.31602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19066722     iterations=    11 aa     -1.52187         1.06500        -2.22979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31641539     iterations=     9 aa    -0.329136       -0.580920       -0.417424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24903844     iterations=    14 aa      1.27620        -2.20343       -0.733974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98196258     iterations=     8 aa    -0.789466        0.507264        0.610600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59305054     iterations=     9 aa     0.925307       -0.494835E-01     1.53540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37374198     iterations=    20 aa    -0.693412        0.754107         1.29238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98196258     iterations=    15 aa     -1.53484        -2.11891        -1.25203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30136189     iterations=    17 aa     -1.30848        0.623208       -0.357677    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05565942     iterations=    10 aa     -1.53877        -1.50355        0.144825E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24944238     iterations=    12 aa     0.912841        -1.49019        0.437056E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69251026     iterations=     9 aa      2.25733       -0.204856        -1.21801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58414983     iterations=    14 aa     -1.34084       -0.998268        -2.45085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69251026     iterations=     8 aa     -1.77006         1.80486         1.57800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49690656     iterations=     8 aa    -0.179630E-01   -0.191177       -0.142953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37374198     iterations=     7 aa    -0.568365        0.818466         1.04353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69251026     iterations=    24 aa      1.38526         1.46752       -0.143858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64216494     iterations=    12 aa      1.32924        0.347740       -0.806516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98196258     iterations=    17 aa    -0.162958        -2.33800       -0.785388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60157847     iterations=    12 aa     -2.07843        -1.36211         1.48712    
guidesymopt> BEST orientation guidesym value     -21.05565942     for aa     -2.129867244         1.521150193        -1.388053084     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1891357     RMS=    0.5948837087E-02
guidesymcheck> mean and sd:         0.4277838171        0.2917653196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4876589233        1.4876589233       -3.0567173275
guidesymcheck> mean and sd:         0.4090245292        0.2463204705 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51468 E=    -120.549391718730     steps=   90 RMS= 0.63550E-02 Markov E=    -121.189135717654     t=     3112.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51469 E=    -120.249568710700     steps=   98 RMS= 0.72577E-02 Markov E=    -121.189135717654     t=     3112.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51470 E=    -121.189100912909     steps=   67 RMS= 0.69871E-02 Markov E=    -121.189135717654     t=     3112.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51471 E=    -119.936466141568     steps=  116 RMS= 0.68058E-02 Markov E=    -121.189100912909     t=     3113.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51472 E=    -121.189428764984     steps=   97 RMS= 0.49903E-02 Markov E=    -121.189100912909     t=     3113.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51473 E=    -121.188647481410     steps=   76 RMS= 0.79610E-02 Markov E=    -121.189428764984     t=     3113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51474 E=    -119.826090409324     steps=  112 RMS= 0.74865E-02 Markov E=    -121.188647481410     t=     3113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51475 E=    -119.784476766462     steps=   82 RMS= 0.77342E-02 Markov E=    -121.188647481410     t=     3113.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51476 E=    -121.022839966279     steps=   72 RMS= 0.67667E-02 Markov E=    -121.188647481410     t=     3113.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51477 E=    -117.432570755142     steps=   81 RMS= 0.59754E-02 Markov E=    -121.188647481410     t=     3113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51478 E=    -120.729191568785     steps=   72 RMS= 0.69013E-02 Markov E=    -121.188647481410     t=     3113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51479 E=    -119.885782345120     steps=   78 RMS= 0.62946E-02 Markov E=    -121.188647481410     t=     3113.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51480 E=    -120.613562225409     steps=   92 RMS= 0.79788E-02 Markov E=    -121.188647481410     t=     3113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51481 E=    -120.034092782045     steps=   68 RMS= 0.66711E-02 Markov E=    -121.188647481410     t=     3113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51482 E=    -121.189250331033     steps=  112 RMS= 0.62384E-02 Markov E=    -121.188647481410     t=     3113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51483 E=    -120.096074901158     steps=   78 RMS= 0.72453E-02 Markov E=    -121.189250331033     t=     3113.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51484 E=    -121.187988797489     steps=   70 RMS= 0.73294E-02 Markov E=    -121.189250331033     t=     3113.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51485 E=    -120.136192822051     steps=  111 RMS= 0.64955E-02 Markov E=    -121.187988797489     t=     3113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51486 E=    -120.546087408796     steps=   92 RMS= 0.57593E-02 Markov E=    -121.187988797489     t=     3113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51487 E=    -121.188604003875     steps=   77 RMS= 0.65584E-02 Markov E=    -121.187988797489     t=     3113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51488 E=    -120.525415227343     steps=   93 RMS= 0.69603E-02 Markov E=    -121.188604003875     t=     3113.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51489 E=    -120.317981171672     steps=   68 RMS= 0.68673E-02 Markov E=    -121.188604003875     t=     3113.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51490 E=    -120.303010013357     steps=   83 RMS= 0.75546E-02 Markov E=    -121.188604003875     t=     3113.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51491 E=    -121.188324112810     steps=  162 RMS= 0.78070E-02 Markov E=    -121.188604003875     t=     3114.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51492 E=    -119.514681397858     steps=  101 RMS= 0.70708E-02 Markov E=    -121.188324112810     t=     3114.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51493 E=    -120.591389015932     steps=   91 RMS= 0.69856E-02 Markov E=    -121.188324112810     t=     3114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51494 E=    -121.240226896090     steps=   69 RMS= 0.65866E-02 Markov E=    -121.188324112810     t=     3114.1
guidesymopt> initial guidesym value for identity orientation=    -20.38888019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18129687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06237511     iterations=    11 aa      2.45802        0.474112         1.05959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76214693     iterations=    14 aa     -1.75333         1.91718         1.59812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68219721     iterations=    34 aa     0.230037        -1.07953         1.78728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06237511     iterations=    26 aa      2.25904         1.60221         1.33453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72959183     iterations=    13 aa     -2.42866        0.263928        0.768555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76214693     iterations=    13 aa      1.62398         1.23860       -0.221145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67799086     iterations=     9 aa     -1.25971         1.47295         2.40905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76214693     iterations=    22 aa      1.30209         1.56496        0.615570E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18129687     iterations=    14 aa      1.14761       -0.777333        -2.52458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55863501     iterations=     9 aa     -1.49234         2.54593        0.132091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57343692     iterations=    11 aa    -0.298627E-01    0.163689       -0.990798E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55863501     iterations=     7 aa     0.119367       -0.180675        0.991162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62349369     iterations=    10 aa    -0.358425        -1.51042       -0.312145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40337542     iterations=     7 aa     0.620266        -1.38749        -2.06517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06237511     iterations=    13 aa     0.620626        -2.19418       -0.448010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67077091     iterations=    15 aa      1.28277        0.219530         1.65236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57343692     iterations=    10 aa    -0.198593        0.498725E-01     2.18328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76214693     iterations=    21 aa      2.17588        0.108848       -0.944008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76214693     iterations=    24 aa     -2.42205         1.50693         1.73086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40342492     iterations=     8 aa     -1.29630        -1.18028       -0.578157    
guidesymopt> BEST orientation guidesym value     -21.18129687     for aa     -2.177491083         1.513993211        -1.426547781     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2402269     RMS=    0.6586590646E-02
guidesymcheck> mean and sd:         0.4144903466        0.3021319027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4853604468        1.4853604468       -3.6342349258
guidesymcheck> mean and sd:         0.3958568899        0.2601206720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.2334424328        2.5068978328       -3.1257837478
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51495 E=    -120.329107681678     steps=   77 RMS= 0.74254E-02 Markov E=    -121.240226896090     t=     3114.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51496 E=    -120.347151809327     steps=  101 RMS= 0.61682E-02 Markov E=    -121.240226896090     t=     3114.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51497 E=    -119.227131645804     steps=  156 RMS= 0.78123E-02 Markov E=    -121.240226896090     t=     3114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51498 E=    -120.380094873994     steps=  163 RMS= 0.61222E-02 Markov E=    -121.240226896090     t=     3114.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51499 E=    -120.847781113704     steps=  155 RMS= 0.78580E-02 Markov E=    -121.240226896090     t=     3114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51500 E=    -121.240651830518     steps=   61 RMS= 0.70716E-02 Markov E=    -121.240226896090     t=     3114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51501 E=    -120.602270690707     steps=  195 RMS= 0.56824E-02 Markov E=    -121.240651830518     t=     3114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51502 E=    -120.878154921532     steps=  128 RMS= 0.76910E-02 Markov E=    -121.240651830518     t=     3114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51503 E=    -120.545679330276     steps=   85 RMS= 0.67228E-02 Markov E=    -121.240651830518     t=     3114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51504 E=    -120.859750292017     steps=   89 RMS= 0.61726E-02 Markov E=    -121.240651830518     t=     3114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51505 E=    -120.115062744036     steps=   91 RMS= 0.55551E-02 Markov E=    -121.240651830518     t=     3114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51506 E=    -120.397500148497     steps=  101 RMS= 0.74964E-02 Markov E=    -121.240651830518     t=     3115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51507 E=    -120.624164846998     steps=   74 RMS= 0.77247E-02 Markov E=    -121.240651830518     t=     3115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51508 E=    -121.240114525058     steps=   65 RMS= 0.76065E-02 Markov E=    -121.240651830518     t=     3115.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51509 E=    -120.126691612391     steps=   61 RMS= 0.62893E-02 Markov E=    -121.240114525058     t=     3115.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51510 E=    -120.740957173143     steps=  118 RMS= 0.76135E-02 Markov E=    -121.240114525058     t=     3115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51511 E=    -119.911766610355     steps=   77 RMS= 0.54974E-02 Markov E=    -121.240114525058     t=     3115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51512 E=    -121.188977379173     steps=   98 RMS= 0.69262E-02 Markov E=    -121.240114525058     t=     3115.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51513 E=    -121.240533443920     steps=   77 RMS= 0.57120E-02 Markov E=    -121.240114525058     t=     3115.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51514 E=    -120.887261247705     steps=  112 RMS= 0.57411E-02 Markov E=    -121.240533443920     t=     3115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51515 E=    -121.241367976213     steps=   60 RMS= 0.52064E-02 Markov E=    -121.240533443920     t=     3115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51516 E=    -120.702351886917     steps=   85 RMS= 0.75811E-02 Markov E=    -121.241367976213     t=     3115.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51517 E=    -120.178585857909     steps=  105 RMS= 0.72148E-02 Markov E=    -121.241367976213     t=     3115.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51518 E=    -120.387473809612     steps=   82 RMS= 0.64691E-02 Markov E=    -121.241367976213     t=     3115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51519 E=    -119.268393981528     steps=   88 RMS= 0.70551E-02 Markov E=    -121.241367976213     t=     3115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51520 E=    -121.240773912922     steps=  121 RMS= 0.64201E-02 Markov E=    -121.241367976213     t=     3115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51521 E=    -120.266213445056     steps=   80 RMS= 0.77517E-02 Markov E=    -121.240773912922     t=     3115.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51522 E=    -120.716249768262     steps=   81 RMS= 0.74785E-02 Markov E=    -121.240773912922     t=     3115.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51523 E=    -120.661521147375     steps=   70 RMS= 0.56091E-02 Markov E=    -121.240773912922     t=     3115.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51524 E=    -120.018412477648     steps=  112 RMS= 0.75224E-02 Markov E=    -121.240773912922     t=     3115.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51525 E=    -121.195250745923     steps=   80 RMS= 0.65254E-02 Markov E=    -121.240773912922     t=     3115.9
guidesymopt> initial guidesym value for identity orientation=    -20.43893951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74476983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48204731     iterations=     9 aa    -0.930992         1.18889        -1.09441    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16921866     iterations=    16 aa    -0.729100         1.10158         2.30313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74476983     iterations=     9 aa    -0.132552       -0.609187E-01     2.64623    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16921866     iterations=     8 aa     0.664313        0.758029       -0.221680E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67485405     iterations=    14 aa      2.67245         1.44635        -1.38899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69290847     iterations=    14 aa    -0.683086        -1.11887        -2.66239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24109028     iterations=     9 aa      1.63690        0.336557        -2.30467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53271079     iterations=    14 aa      1.74568       -0.749832         1.85216    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16921866     iterations=    11 aa      1.10557        0.917121E-01    -1.41561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83141177     iterations=    10 aa      1.31818        -1.88283       -0.214642E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13798807     iterations=    16 aa     0.516207         1.32524         2.03957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28907121     iterations=     9 aa     -1.28109        -1.78142         1.77537    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74476983     iterations=    10 aa    -0.546104E-01    0.922407E-01   -0.284281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58826066     iterations=    10 aa    -0.715155E-01   -0.758147        0.980545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68887308     iterations=     9 aa     0.868273         2.05385        0.616775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65351634     iterations=    14 aa     0.291354        0.101689        -2.73109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68887308     iterations=    15 aa      2.14628        -1.23284        -1.20306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39515329     iterations=    15 aa    -0.530208       -0.987626        0.298034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64801963     iterations=     7 aa      1.68050        -1.55929         1.27764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35555544     iterations=     9 aa    -0.100767         1.30394       -0.740031    
guidesymopt> BEST orientation guidesym value     -21.16921866     for aa      1.105571905        0.9171208474E-01    -1.415612459     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1952507     RMS=    0.6525446717E-02
guidesymcheck> mean and sd:         0.4278849410        0.4118735878 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.8475058491        2.8475058491       -3.7165984124
guidesymcheck> mean and sd:         0.4085116996        0.3126257331 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.4176076477        1.8086541440       -2.8688497777
      48        1.4483430588        4.2958489079       -3.7165984124
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51526 E=     -120.5176139770 steps=  144 RMS= 0.58194E-02                               t=     3116.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51527 E=     -120.5531547446 steps=   91 RMS= 0.79108E-02                               t=     3116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51528 E=    -120.359628168251     steps=   57 RMS= 0.71806E-02 Markov E=    -121.195250745923     t=     3116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51529 E=    -120.635024014886     steps=  116 RMS= 0.72223E-02 Markov E=    -121.195250745923     t=     3116.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51530 E=    -120.382665802308     steps=  107 RMS= 0.55943E-02 Markov E=    -121.195250745923     t=     3116.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51531 E=    -121.001316253529     steps=   64 RMS= 0.65862E-02 Markov E=    -121.195250745923     t=     3116.3
guidesymopt> initial guidesym value for identity orientation=    -20.29956904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70238438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61214986     iterations=     9 aa      2.03434        -1.50017        -1.27521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72807470     iterations=    14 aa     -1.06877       -0.329704         2.29643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10926908     iterations=     5 aa    -0.844015        0.340243       -0.597443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32678152     iterations=    10 aa      1.22874         1.26236         2.40462    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72807470     iterations=    23 aa      2.45975       -0.977998E-01    0.895373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27293735     iterations=     9 aa     -1.48595        -1.71858       -0.754864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57909514     iterations=    13 aa     0.920228       -0.189781        0.811217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70238438     iterations=     8 aa      3.06906        0.517599E-01    0.144069    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86109888     iterations=    16 aa    -0.526495        -2.13483        0.618708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32678152     iterations=     7 aa      1.32621        0.938369         2.14020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27293735     iterations=     8 aa     -1.16041        0.457183         2.21768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72807470     iterations=    19 aa     -1.07992       -0.582634         2.63601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21272806     iterations=     7 aa    -0.461354         2.05347         1.00145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57909514     iterations=    17 aa     -2.27298        0.279886        0.555870    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86109888     iterations=    13 aa     -1.62815        0.841793         3.17298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23249096     iterations=    12 aa     -1.43592        0.244496         1.54562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72807470     iterations=    10 aa     0.554931        -2.24086       -0.396201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61214986     iterations=    10 aa     -1.03651        0.629984        -2.07027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47657685     iterations=     6 aa      2.63031       -0.689597       -0.971757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42404814     iterations=     8 aa    -0.483911        -1.63350         1.91673    
guidesymopt> BEST orientation guidesym value     -20.86109888     for aa    -0.5264951620        -2.134826463        0.6187084570     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0013163     RMS=    0.6586166392E-02
guidesymcheck> mean and sd:         0.4418131608        0.3087282058 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.4150377119        1.4150377119       -3.0328757451
      48        1.5077220259        1.5077220259       -3.6935182625
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51532 E=     -119.7542776692 steps=   86 RMS= 0.64841E-02                               t=     3116.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51533 E=     -120.0864773982 steps=   78 RMS= 0.78806E-02                               t=     3116.4
guidesymcheck> mean and sd:         0.4353164480        0.3795860608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.7396316878        4.2473537137       -3.5286386549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51534 E=    -120.188850888553     steps=   82 RMS= 0.54571E-02 Markov E=    -121.001316253529     t=     3116.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51535 E=    -120.666108637965     steps=   66 RMS= 0.55727E-02 Markov E=    -121.001316253529     t=     3116.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51536 E=    -120.205946079689     steps=   64 RMS= 0.77043E-02 Markov E=    -121.001316253529     t=     3116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51537 E=    -119.754052417336     steps=   92 RMS= 0.53732E-02 Markov E=    -121.001316253529     t=     3116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51538 E=    -120.564984154197     steps=   94 RMS= 0.72274E-02 Markov E=    -121.001316253529     t=     3116.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51539 E=    -120.552307532309     steps=  104 RMS= 0.75497E-02 Markov E=    -121.001316253529     t=     3116.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51540 E=    -119.450802042299     steps=   80 RMS= 0.66185E-02 Markov E=    -121.001316253529     t=     3116.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51541 E=    -119.974368756052     steps=   76 RMS= 0.62649E-02 Markov E=    -121.001316253529     t=     3116.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51542 E=    -120.659226228765     steps=   99 RMS= 0.66496E-02 Markov E=    -121.001316253529     t=     3116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51543 E=    -120.721636460261     steps=  129 RMS= 0.71272E-02 Markov E=    -121.001316253529     t=     3117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51544 E=    -120.232751372921     steps=   96 RMS= 0.69639E-02 Markov E=    -121.001316253529     t=     3117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51545 E=    -119.609355893511     steps=   98 RMS= 0.64145E-02 Markov E=    -121.001316253529     t=     3117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51546 E=    -120.510555167003     steps=  116 RMS= 0.68786E-02 Markov E=    -121.001316253529     t=     3117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51547 E=    -119.145014520962     steps=  130 RMS= 0.63675E-02 Markov E=    -121.001316253529     t=     3117.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51548 E=    -120.975180869095     steps=  103 RMS= 0.74557E-02 Markov E=    -121.001316253529     t=     3117.3
guidesymopt> initial guidesym value for identity orientation=    -20.31730523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71695918    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91397146     iterations=     7 aa    -0.231481         1.15721         1.77829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33629493     iterations=    15 aa     -2.16964       -0.745797         1.98709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33629493     iterations=     9 aa     -1.25705         1.21089        0.579185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67415315     iterations=    10 aa     -1.00314        0.551657        -2.07242    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35119351     iterations=     9 aa    -0.194327         3.01355       -0.500557    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91397146     iterations=    10 aa     -1.29754        -1.69508        0.159847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59729171     iterations=    11 aa     -1.67388         1.87458        -1.97874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53498697     iterations=    12 aa     -2.39092       -0.868471         1.33131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28362060     iterations=    19 aa     -1.20651       -0.931232E-01    -1.43758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64146235     iterations=    10 aa     0.571060        0.908953        -2.20011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56984745     iterations=     8 aa      1.14264         1.07335         2.60272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22472735     iterations=    11 aa    -0.534796        0.310988         1.29675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67415315     iterations=    10 aa      1.02122         2.01931        0.513538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09546818     iterations=    16 aa     -2.68570         1.47125        0.692650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67415315     iterations=    10 aa    -0.438684       -0.854654        0.859045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35119351     iterations=     7 aa     -2.38558        -1.61250        0.342796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33629493     iterations=     8 aa    -0.733104         1.54596        0.453570E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67415315     iterations=    14 aa     0.950155         2.06265        0.552080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16678418     iterations=    16 aa      1.97417        -1.14003       -0.472622    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91397146     iterations=    12 aa     -1.78672        -1.17698       -0.234440    
guidesymopt> BEST orientation guidesym value     -20.91397146     for aa     -1.297543741        -1.695082060        0.1598469735     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9751809     RMS=    0.7455657971E-02
guidesymcheck> mean and sd:         0.4452454904        0.3220216657 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.4706673293        1.4706673293       -3.0601198664
      48        1.5684416881        1.5684416881       -3.6841226045
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51549 E=     -119.7233626761 steps=   79 RMS= 0.51845E-02                               t=     3117.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51550 E=     -119.8974700079 steps=   64 RMS= 0.68346E-02                               t=     3117.4
guidesymcheck> mean and sd:         0.4441798612        0.3934530190 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.7424049544        4.3108466424       -3.6675882278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51551 E=    -119.910960933420     steps=  131 RMS= 0.59072E-02 Markov E=    -120.975180869095     t=     3117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51552 E=    -119.602671992517     steps=  109 RMS= 0.78934E-02 Markov E=    -120.975180869095     t=     3117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51553 E=    -121.021998095907     steps=  113 RMS= 0.62528E-02 Markov E=    -120.975180869095     t=     3117.6
guidesymopt> initial guidesym value for identity orientation=    -20.14921518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41637461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20090082     iterations=     9 aa     0.195910E-01     2.40009        -1.53371    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76279958     iterations=    12 aa     0.523393       -0.779660       -0.530268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05145130     iterations=    16 aa    -0.292406        0.728527        -2.93841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33155044     iterations=     9 aa      2.02917       -0.364361         2.17518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33155044     iterations=    13 aa      2.14902       -0.168101         2.28562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41637461     iterations=    10 aa     0.110908        0.119363        -2.45302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07005463     iterations=    10 aa    -0.585321       -0.954971         2.03010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32249343     iterations=     9 aa     -2.43554       -0.998438       -0.319048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27229471     iterations=    13 aa      2.57611       -0.635668E-01    0.549374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30172759     iterations=     9 aa    -0.319910        0.902952        0.645920    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76279958     iterations=    15 aa     -1.77246         1.32857        0.555835E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76279958     iterations=     6 aa     0.820353       -0.443863        0.366135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53459787     iterations=    18 aa     -1.04520        0.187788        -1.31047    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76279958     iterations=    11 aa     0.303916       -0.925576        -1.03543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32271586     iterations=    14 aa     0.723347        -2.18188        -1.76708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30172759     iterations=    11 aa    -0.950789        0.582487         1.88256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05145130     iterations=     6 aa    -0.316317       -0.459500         1.24538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09050647     iterations=    11 aa     0.727277        -1.84070        -1.37414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53459787     iterations=    17 aa      2.24627       -0.264731       -0.736051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10494437     iterations=     8 aa     -1.43480         1.17937        -1.39061    
guidesymopt> BEST orientation guidesym value     -20.76279958     for aa     0.8203533257       -0.4438626299        0.3661350206     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0219981     RMS=    0.6252782395E-02
guidesymcheck> mean and sd:         0.4870093793        0.3616323946 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4889238037        0.3595679124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51554 E=    -120.476753060064     steps=   74 RMS= 0.66457E-02 Markov E=    -121.021998095907     t=     3117.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51555 E=    -119.721420087793     steps=  110 RMS= 0.72894E-02 Markov E=    -121.021998095907     t=     3117.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51556 E=    -120.360209661206     steps=   79 RMS= 0.65503E-02 Markov E=    -121.021998095907     t=     3117.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51557 E=    -119.695135614655     steps=  100 RMS= 0.62868E-02 Markov E=    -121.021998095907     t=     3117.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51558 E=    -120.933785825181     steps=  101 RMS= 0.59655E-02 Markov E=    -121.021998095907     t=     3117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51559 E=    -119.866090780941     steps=  100 RMS= 0.65619E-02 Markov E=    -121.021998095907     t=     3118.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51560 E=    -120.328985442972     steps=   75 RMS= 0.66494E-02 Markov E=    -121.021998095907     t=     3118.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51561 E=    -121.023863857029     steps=  134 RMS= 0.46365E-02 Markov E=    -121.021998095907     t=     3118.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51562 E=    -119.972388694276     steps=   69 RMS= 0.61491E-02 Markov E=    -121.023863857029     t=     3118.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51563 E=    -120.479088348664     steps=  102 RMS= 0.66323E-02 Markov E=    -121.023863857029     t=     3118.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51564 E=    -121.023925977594     steps=   64 RMS= 0.61844E-02 Markov E=    -121.023863857029     t=     3118.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51565 E=    -120.287517807122     steps=   92 RMS= 0.67493E-02 Markov E=    -121.023925977594     t=     3118.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51566 E=    -119.787333611495     steps=  150 RMS= 0.52270E-02 Markov E=    -121.023925977594     t=     3118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51567 E=    -121.023908362553     steps=   50 RMS= 0.75014E-02 Markov E=    -121.023925977594     t=     3118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51568 E=    -120.427084105013     steps=   71 RMS= 0.72869E-02 Markov E=    -121.023908362553     t=     3118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51569 E=    -120.524123988005     steps=   94 RMS= 0.61303E-02 Markov E=    -121.023908362553     t=     3118.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51570 E=    -121.016025460987     steps=   94 RMS= 0.75357E-02 Markov E=    -121.023908362553     t=     3118.5
guidesymopt> initial guidesym value for identity orientation=    -19.91295407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36966357    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59519437     iterations=    12 aa    -0.258034        -2.20498        0.691185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83813084     iterations=    10 aa     -1.31745         2.42931        0.475550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85790010     iterations=     7 aa     -1.99974       -0.666908        0.749926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09051402     iterations=     8 aa     0.354191         2.15372       -0.478050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98367547     iterations=     9 aa    -0.789846        0.971875         1.25152    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59519437     iterations=    11 aa     0.242784        -2.28254        0.926464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36966357     iterations=    11 aa     -2.89873         1.41219         1.43855    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59519437     iterations=    10 aa     -1.90862        -1.02395       -0.419137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14556364     iterations=     6 aa    -0.719533       -0.807000        -2.20402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48647326     iterations=     7 aa    -0.651945         2.26899       -0.649049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84599040     iterations=    16 aa     0.876950        0.724973         1.09138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24424269     iterations=    11 aa      1.08026         1.87061        0.143925    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36966357     iterations=    22 aa     -1.62606         2.25672         1.37726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85790010     iterations=     9 aa    -0.541062        -2.68629         1.71019    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.59519437     iterations=    14 aa     -2.03479       -0.804960       -0.550587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22005189     iterations=    11 aa     -2.24142        0.131154         2.12691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22069312     iterations=    15 aa     0.515841        0.967749        -2.23231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84599040     iterations=    19 aa     0.727671        0.951847         1.49160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14556364     iterations=     9 aa      1.28720         2.15720       -0.964418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01217324     iterations=    10 aa      1.51626         1.03672       -0.682043E-01
guidesymopt> BEST orientation guidesym value     -20.59519437     for aa     0.2427835250        -2.282535414        0.9264636192     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0160255     RMS=    0.7535691300E-02
guidesymcheck> mean and sd:         0.4465140484        0.3434412322 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9083560149        1.9083560149       -3.7970496254
guidesymcheck> mean and sd:         0.4581235919        0.3903886643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.4976043365        3.0875272311       -3.4011148864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51571 E=    -121.072310691151     steps=   73 RMS= 0.79549E-02 Markov E=    -121.016025460987     t=     3118.6
guidesymopt> initial guidesym value for identity orientation=    -20.00943749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15483062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35222821     iterations=    12 aa    -0.330284E-01    0.921915        -1.22887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16170825     iterations=     9 aa     0.358530         1.60653       -0.294344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02449012     iterations=     8 aa     0.495374         1.86477        0.926832    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35222821     iterations=    14 aa     -3.50778        0.144916        -1.19549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87487279     iterations=     9 aa     0.922496       -0.997178       -0.718152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02600732     iterations=    11 aa      1.35768        0.809435        0.706381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27453990     iterations=    12 aa      1.03663        0.836168       -0.186455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15483062     iterations=    12 aa     0.338413        0.821338E-01    -2.81404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19285103     iterations=     9 aa      3.03962        -1.43095       -0.284100E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27453990     iterations=     8 aa    -0.408343        -1.84118        0.789923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87487279     iterations=    16 aa     0.705372         2.27985        -1.84882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85561580     iterations=     9 aa      1.01351         2.69001        0.256191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26410769     iterations=    15 aa      2.25942        -1.61349        -1.47607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95613869     iterations=     9 aa      2.62423       -0.693074E-01   -0.223968    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15483062     iterations=    11 aa    -0.336511        0.408314E-01     2.71427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19285103     iterations=     8 aa     0.989022E-01     3.02400       -0.294074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11285048     iterations=     7 aa      1.04144        -1.77289        -1.50853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02600732     iterations=    12 aa    -0.166432E-01    -2.16489         2.08404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11285048     iterations=    11 aa      1.73952       -0.364190       -0.379780    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63612380     iterations=    10 aa     0.233391       -0.919074        -1.26394    
guidesymopt> BEST orientation guidesym value     -20.63612380     for aa     0.2333911836       -0.9190736104        -1.263937802     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0723107     RMS=    0.7954887719E-02
guidesymcheck> mean and sd:         0.4635564599        0.3421664876 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4787916937        0.3682005207 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51572 E=    -121.125214962003     steps=   80 RMS= 0.51363E-02 Markov E=    -121.072310691151     t=     3118.7
guidesymopt> initial guidesym value for identity orientation=    -20.07205823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09097968    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50775752     iterations=    12 aa     -1.46195         1.73976       -0.255001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03653632     iterations=    10 aa    -0.651515        -2.52515        0.304704    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50775752     iterations=    11 aa     0.482492       -0.761686       -0.698511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27531188     iterations=     6 aa    -0.536110        0.828024       -0.737104    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50775752     iterations=     8 aa    -0.218358         2.41238       -0.857774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09097968     iterations=    12 aa      3.09928       -0.279425       -0.244162E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85917348     iterations=     9 aa    -0.932300         2.42584        -1.47569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99426380     iterations=    11 aa    -0.517940        -1.35614        -1.30078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98454848     iterations=     9 aa     0.911813E-01    -1.37237        0.882154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01142214     iterations=    10 aa     0.595946        -1.74925        0.880810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18868321     iterations=     5 aa    -0.933497        -2.63510       -0.127461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01377470     iterations=    13 aa      1.67499        0.612861        -2.51281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14972923     iterations=     6 aa     0.206286        0.986417E-02     1.16534    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09097968     iterations=    18 aa      1.71432         2.59916        0.290932E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44570174     iterations=    16 aa      2.22214        -1.41954        -1.18720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34398200     iterations=    16 aa    -0.981421        -2.35468        -1.13036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34398200     iterations=     9 aa     0.514887        -2.24693       -0.571112    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50775752     iterations=     8 aa     -1.07828         2.03734       -0.475262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18405253     iterations=    13 aa     -1.81154        -1.56164       -0.923908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28803256     iterations=     6 aa    -0.811512         1.26229        -1.29110    
guidesymopt> BEST orientation guidesym value     -20.50775752     for aa     0.4824920333       -0.7616863873       -0.6985109242     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1252150     RMS=    0.5136319551E-02
guidesymcheck> mean and sd:         0.5300221279        0.3967277035 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5283703985        0.3954132326 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51573 E=    -119.858549600732     steps=  138 RMS= 0.75514E-02 Markov E=    -121.125214962003     t=     3118.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51574 E=    -120.319531983055     steps=  152 RMS= 0.60287E-02 Markov E=    -121.125214962003     t=     3118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51575 E=    -120.563520390386     steps=   77 RMS= 0.66763E-02 Markov E=    -121.125214962003     t=     3118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51576 E=    -119.896439417390     steps=  105 RMS= 0.70610E-02 Markov E=    -121.125214962003     t=     3119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51577 E=    -121.125072063488     steps=   75 RMS= 0.56428E-02 Markov E=    -121.125214962003     t=     3119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51578 E=    -121.067992188595     steps=   53 RMS= 0.73708E-02 Markov E=    -121.125072063488     t=     3119.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51579 E=    -119.906255861449     steps=   98 RMS= 0.73690E-02 Markov E=    -121.125072063488     t=     3119.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51580 E=    -119.871146290721     steps=   87 RMS= 0.78905E-02 Markov E=    -121.125072063488     t=     3119.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51581 E=    -121.062952365820     steps=   68 RMS= 0.63822E-02 Markov E=    -121.125072063488     t=     3119.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51582 E=    -119.343341373182     steps=  107 RMS= 0.75800E-02 Markov E=    -121.125072063488     t=     3119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51583 E=    -121.263457704900     steps=   84 RMS= 0.69014E-02 Markov E=    -121.125072063488     t=     3119.3
guidesymopt> initial guidesym value for identity orientation=    -19.88180817    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46572451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97707823     iterations=    12 aa     0.411881        -1.26344        -1.80161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07821612     iterations=     8 aa      1.59572       -0.652245       -0.677539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23021906     iterations=    13 aa      2.49934       -0.126691        -1.12987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95539876     iterations=     9 aa     0.842725         2.03321        0.669732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83724156     iterations=    17 aa     -2.74742       -0.652185E-01    -1.42124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88119548     iterations=     8 aa     0.161364       -0.111887        0.630942E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07821612     iterations=     8 aa     -1.02531         1.32922        -1.55040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36112512     iterations=    10 aa    -0.781622E-01    -2.30313        0.766823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79837710     iterations=     6 aa     -2.05754        -1.12369       -0.877410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62861235     iterations=     8 aa     -1.70782        -1.95855        0.595163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81110218     iterations=     8 aa     0.643174        -2.01828        0.561950    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07821612     iterations=     9 aa      1.49273       -0.948479       -0.937115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08660136     iterations=    23 aa      1.03078         1.07369        0.139318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19772932     iterations=    23 aa     -1.91567         1.23074       -0.165038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96082549     iterations=     9 aa      1.14493       -0.780603         1.64853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96547467     iterations=     9 aa     0.489914         2.32570         1.90265    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96082549     iterations=     9 aa     0.513525        -1.12420        0.722850    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46572451     iterations=    15 aa    -0.463230        0.782673       -0.735980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16795014     iterations=    13 aa     -1.79525        0.976493        0.299335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36112512     iterations=    11 aa    -0.480899         1.07830         2.10080    
guidesymopt> BEST orientation guidesym value     -20.46572451     for aa    -0.4632304144        0.7826733163       -0.7359801100     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2634577     RMS=    0.6901350013E-02
guidesymcheck> mean and sd:         0.4973238893        0.3696733672 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.0065835452        2.0065835452       -3.6003074241
guidesymcheck> mean and sd:         0.5002440548        0.3725327987 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51584 E=    -121.409182433099     steps=   92 RMS= 0.59832E-02 Markov E=    -121.263457704900     t=     3119.4
guidesymopt> initial guidesym value for identity orientation=    -19.89192013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90359199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24552841     iterations=    11 aa    -0.963261       -0.244875        -1.56969    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51433085     iterations=    23 aa      2.35377        0.627156        0.897444    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51433085     iterations=     9 aa     0.362666         1.09255        -2.31337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83155080     iterations=    11 aa     -1.30156       -0.459231         1.11066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84898494     iterations=     7 aa    -0.111727        -1.59265        0.751102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20870364     iterations=    13 aa    -0.374188        -1.85218         1.99024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07431153     iterations=    17 aa     -2.49279       -0.272974        -1.40826    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63496096     iterations=    11 aa      1.02661        0.159266        -1.23704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98248880     iterations=    11 aa    -0.471370        0.650053         2.57434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20870364     iterations=    11 aa      1.44787        -1.01013        -1.01622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98853321     iterations=    10 aa    -0.679435E-01    -1.58015        -2.40044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98743990     iterations=     9 aa     -1.81393        -1.36935        -1.47387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20870364     iterations=    13 aa      1.63649       -0.376888       -0.450676    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63496096     iterations=     8 aa     -1.74165        -1.31500       -0.207771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20870364     iterations=    13 aa    -0.396168         1.96272        -2.17080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86246335     iterations=    13 aa      1.68343        -1.24069        -1.30649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98743990     iterations=     9 aa    -0.134636         1.21749       -0.266109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84898494     iterations=    12 aa    -0.362490         1.68651         1.15953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16233851     iterations=    15 aa     -2.02348        0.470954        0.608590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86246335     iterations=    11 aa      1.05600         1.64432        0.886354    
guidesymopt> BEST orientation guidesym value     -20.63496096     for aa     -1.741649235        -1.314996835       -0.2077710100     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4091824     RMS=    0.5983215338E-02
guidesymcheck> mean and sd:         0.4419012594        0.3654727361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.3539346271        2.3539346271       -3.5903522996
guidesymcheck> mean and sd:         0.4546964052        0.3833103050 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.9158975769        2.0115925821       -3.7092293478
      48        2.1251792599        4.4791138869       -3.5903522996
guidesymcheck> suggest replacing atom       48 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51585 E=     -120.3739176462 steps=   95 RMS= 0.59779E-02                               t=     3119.5
guidesymcheck> suggest replacing atom       59 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51586 E=     -120.1596453198 steps=   89 RMS= 0.72356E-02                               t=     3119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51587 E=    -119.791462641841     steps=   62 RMS= 0.62407E-02 Markov E=    -121.409182433099     t=     3119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51588 E=    -121.291324680902     steps=   74 RMS= 0.74572E-02 Markov E=    -121.409182433099     t=     3119.6
guidesymopt> initial guidesym value for identity orientation=    -19.95957424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90434499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94625632     iterations=    10 aa     -2.80953       -0.115166         1.16324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78776514     iterations=     9 aa     0.139924         1.68168        -2.17849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90434499     iterations=    12 aa      1.04109        -1.15705        -2.92982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31984578     iterations=    15 aa    -0.821873       -0.315700        -1.38871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11335367     iterations=    13 aa    -0.102025        0.308049        0.974721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30777447     iterations=    13 aa     -1.29346         1.52462       -0.185203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86081588     iterations=    11 aa     0.205530         1.52562        0.737926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03230212     iterations=    10 aa      1.33086       -0.194693        0.565738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72173857     iterations=    13 aa    -0.606360        -1.00696         1.71868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05846081     iterations=     7 aa     -2.25215        0.997769         1.98101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31984578     iterations=    12 aa     -1.45974         2.13422        0.965213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30777447     iterations=    11 aa     0.787409         2.20981        -1.40656    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90434499     iterations=    13 aa    -0.240725         1.09867         1.73588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03115882     iterations=     7 aa     -2.07031       -0.497651        -1.39995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42196478     iterations=     6 aa    -0.998742        0.470807        -2.15134    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90434499     iterations=    14 aa     0.524752        0.824161        0.315517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04432552     iterations=    12 aa      1.61226        0.960878        -1.42467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27013278     iterations=    10 aa    -0.892480       -0.289770         2.48099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29654920     iterations=    10 aa     -1.09770       -0.111055       -0.993779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22945141     iterations=    12 aa     -1.17164        -1.07484         1.06057    
guidesymopt> BEST orientation guidesym value     -20.90434499     for aa    -0.2407245558         1.098667891         1.735883188     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2913247     RMS=    0.7457177133E-02
guidesymcheck> mean and sd:         0.3952064841        0.2564804259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4030319437        0.2756464580 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.3577190433        2.2634988036       -3.5145784381
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51589 E=    -120.947600746261     steps=   62 RMS= 0.76667E-02 Markov E=    -121.291324680902     t=     3119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51590 E=    -120.391329802623     steps=  118 RMS= 0.59998E-02 Markov E=    -121.291324680902     t=     3119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51591 E=    -119.927467876434     steps=  131 RMS= 0.76029E-02 Markov E=    -121.291324680902     t=     3119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51592 E=    -121.294686654600     steps=   66 RMS= 0.57384E-02 Markov E=    -121.291324680902     t=     3119.9
guidesymopt> initial guidesym value for identity orientation=    -19.99029154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02551456    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02551456     iterations=     8 aa    -0.429707        -2.19035        0.617379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34978845     iterations=    16 aa      2.65733       -0.460435        -1.10955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11529399     iterations=    10 aa      1.51120        -1.49470         1.41055    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02551456     iterations=     8 aa      1.10902       -0.746773E-01    -1.63346    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50409397     iterations=    15 aa    -0.970542       -0.467071         1.99602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14208796     iterations=     8 aa     0.358842E-01    -1.75054       -0.948841    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02551456     iterations=    17 aa     -2.00839       -0.901982       -0.464993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24883361     iterations=    11 aa     -1.14596         1.20993        -1.43007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11529399     iterations=     5 aa      1.34182        -1.58670         1.30621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11529399     iterations=     8 aa      1.24151        0.691429        -1.32706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02400297     iterations=     7 aa     -2.67744       -0.206649       -0.549149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31819539     iterations=    13 aa     0.806222       -0.815474       -0.127844    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02551456     iterations=    20 aa      1.00265        0.246914        -1.07807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14602432     iterations=     7 aa     -2.28597        -1.60284       -0.279469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11529399     iterations=    10 aa      1.14405        0.791101        -1.16731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11635587     iterations=    10 aa    -0.942298        -1.31137        -1.00447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02264576     iterations=    10 aa     0.686840         1.85288       -0.427047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24883361     iterations=    10 aa    -0.678072         1.76263        -1.98347    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02551456     iterations=     8 aa     -1.99222       -0.930716       -0.448328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14208796     iterations=     6 aa     -1.47536        0.497221        0.948606    
guidesymopt> BEST orientation guidesym value     -21.02551456     for aa    -0.4297066577        -2.190348961        0.6173788499     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2946867     RMS=    0.5738397225E-02
guidesymcheck> mean and sd:         0.3877877391        0.2624912518 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.2151989141        1.2151989141       -3.5198946776
guidesymcheck> mean and sd:         0.3867669173        0.2501557955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51593 E=    -121.237161368677     steps=   53 RMS= 0.71387E-02 Markov E=    -121.294686654600     t=     3119.9
guidesymopt> initial guidesym value for identity orientation=    -19.98947741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53106602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00454422     iterations=    15 aa    -0.555074         1.00910         1.31290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38890645     iterations=    11 aa      1.41932        -1.10181        -2.05768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89041091     iterations=    16 aa      1.30451        -2.20198         1.28261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36763161     iterations=    11 aa    -0.793905        -2.65189       -0.926883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34850292     iterations=     9 aa     -2.06044         2.01065         1.47709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34850292     iterations=    13 aa    -0.645172         2.40962         1.16780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85701612     iterations=    13 aa      1.34502        -1.31114       -0.558113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85701612     iterations=    15 aa     -1.28251        0.249389        0.306206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53106602     iterations=     9 aa    -0.889760        0.290120        0.541527    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89041091     iterations=    14 aa     -1.28682        0.899970         2.96795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07309001     iterations=    12 aa      1.05884         1.47894        0.967754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14664431     iterations=    14 aa     -1.17759         1.67335         1.37041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27434306     iterations=    14 aa      1.08698       -0.178435         1.33898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36763161     iterations=     7 aa      1.72174        -1.76426       -0.146818    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89041091     iterations=     8 aa      1.09498       -0.934881        -2.74080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44431192     iterations=    16 aa     0.962045        0.587890         2.07524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36763161     iterations=    15 aa      2.46583         1.02943        0.810359    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89041091     iterations=    15 aa      1.03781        0.136440        -1.29567    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89041091     iterations=    12 aa     -2.07124       -0.809490       -0.524475    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89041091     iterations=    12 aa     0.795134        0.563520       -0.408239    
guidesymopt> BEST orientation guidesym value     -20.89041091     for aa      1.304506973        -2.201975579         1.282610006     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2371614     RMS=    0.7138731565E-02
guidesymcheck> mean and sd:         0.4245669122        0.3596366751 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.2533412241        2.2533412241       -3.4756969681
guidesymcheck> mean and sd:         0.3953024805        0.2688630249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.2199754960        3.4733167201       -3.4756969681
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51594 E=    -120.888849001546     steps=  102 RMS= 0.53616E-02 Markov E=    -121.237161368677     t=     3120.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51595 E=    -121.005435668288     steps=   89 RMS= 0.69626E-02 Markov E=    -121.237161368677     t=     3120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51596 E=    -121.236950710351     steps=   89 RMS= 0.62454E-02 Markov E=    -121.237161368677     t=     3120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51597 E=    -119.930577926091     steps=   63 RMS= 0.77495E-02 Markov E=    -121.236950710351     t=     3120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51598 E=    -119.322796068429     steps=   77 RMS= 0.62109E-02 Markov E=    -121.236950710351     t=     3120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51599 E=    -118.741297342937     steps=   96 RMS= 0.77313E-02 Markov E=    -121.236950710351     t=     3120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51600 E=    -120.784909452460     steps=  118 RMS= 0.79041E-02 Markov E=    -121.236950710351     t=     3120.3
guidesymopt> initial guidesym value for identity orientation=    -20.16513323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78414737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11718266     iterations=    10 aa      1.89530         1.41208        -1.24673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10277035     iterations=     7 aa     -1.75327       -0.711458        -2.56574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47609611     iterations=    11 aa      1.30712        -1.22096        0.992900    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09359522     iterations=    23 aa     0.779208        0.518865       -0.444449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21842543     iterations=    13 aa    -0.630609        -1.70591         1.83637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45698702     iterations=    11 aa      2.12754         1.04666       -0.242992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40312976     iterations=    17 aa     0.799969       -0.976751         2.07175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78414737     iterations=    20 aa    -0.601005        0.745555       -0.372144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21842543     iterations=    19 aa      1.00684         1.59011         1.43399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45698702     iterations=    12 aa      2.37680        -1.18821        -1.01182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32687376     iterations=    11 aa    -0.937041E-01   -0.185943        -1.35246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21842543     iterations=     9 aa    -0.339750E-01     2.29954         2.11281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78414737     iterations=    18 aa     0.819531         1.12443        -2.69536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78414737     iterations=    15 aa     -1.05430       -0.170526         1.55870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50087829     iterations=     9 aa     -1.17979         1.78960       -0.376098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52439032     iterations=     9 aa      2.36848         1.51073        0.972699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32687376     iterations=    11 aa    -0.191719E-01   -0.194814       -0.617596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53488070     iterations=    12 aa     0.278310       -0.852457       -0.897853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45698702     iterations=    16 aa    -0.293417       -0.760733        0.936965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78414737     iterations=    20 aa     -1.04561       -0.619550         2.21965    
guidesymopt> BEST orientation guidesym value     -21.09359522     for aa     0.7792080763        0.5188647252       -0.4444486063     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7849095     RMS=    0.7904064012E-02
guidesymcheck> mean and sd:         0.4288711662        0.4445500254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.9936913732        2.9936913732       -3.5507324956
guidesymcheck> mean and sd:         0.4505143778        0.5071070173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        3.4934699392        3.6501403717       -3.5394173930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51601 E=    -120.814268823970     steps=   61 RMS= 0.65570E-02 Markov E=    -120.784909452460     t=     3120.4
guidesymopt> initial guidesym value for identity orientation=    -20.16942481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79039777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54095938     iterations=    19 aa    -0.141961        -1.16605        -1.81856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16470936     iterations=     9 aa     0.339744        -2.62357         1.29191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16293313     iterations=     9 aa      1.64738       -0.278279       -0.275996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14692044     iterations=     8 aa     0.304480        -1.20458       -0.279289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52929242     iterations=    13 aa      1.17859         1.08694        -1.68683    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14239922     iterations=    15 aa     0.337205        0.870561        0.687749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56907619     iterations=     8 aa      1.95583        0.700262       -0.506460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13715661     iterations=     8 aa     0.176127       -0.558578        -2.40928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22484449     iterations=    14 aa    -0.574156        -2.61459         2.04554    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14239922     iterations=     8 aa      1.07796       -0.398611        -2.16660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36114111     iterations=    11 aa     0.141210        0.313712       -0.416732    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42934715     iterations=    13 aa    -0.258019       -0.794401         1.01059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42934715     iterations=     8 aa      2.40639        -1.05268        -1.00301    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14239922     iterations=     9 aa     -2.28850       -0.408505       -0.695185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79039777     iterations=    10 aa     -1.01855        0.175883E-01     1.23838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54095938     iterations=     8 aa    -0.566143        -1.20350        -2.36332    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33562897     iterations=     8 aa     0.173776        -1.74302        -1.22066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52929242     iterations=     9 aa     0.562750E-01     1.38098       -0.416890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79039777     iterations=    12 aa     -1.05764       -0.460481         2.00507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79039777     iterations=    21 aa      1.07323        -1.94963       -0.420157    
guidesymopt> BEST orientation guidesym value     -21.14239922     for aa      1.077964918       -0.3986109361        -2.166599462     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8142688     RMS=    0.6556991052E-02
guidesymcheck> mean and sd:         0.4267611205        0.4557224063 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        3.1067682740        3.1067682740       -3.5869718525
guidesymcheck> mean and sd:         0.4367632529        0.4867683882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        3.3438480086        3.4815930947       -3.5272510389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51602 E=    -119.785963093834     steps=  115 RMS= 0.78640E-02 Markov E=    -120.814268823970     t=     3120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51603 E=    -119.847658587494     steps=   78 RMS= 0.60840E-02 Markov E=    -120.814268823970     t=     3120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51604 E=    -119.662243100927     steps=  132 RMS= 0.64560E-02 Markov E=    -120.814268823970     t=     3120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51605 E=    -120.863224457607     steps=   73 RMS= 0.78750E-02 Markov E=    -120.814268823970     t=     3120.6
guidesymopt> initial guidesym value for identity orientation=    -20.23909761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83690853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49798347     iterations=     9 aa     0.386639        -1.66765       -0.967905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07561989     iterations=    17 aa     0.420644        0.815742        0.417803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60229866     iterations=    20 aa    -0.453556         1.28953         1.70096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53989609     iterations=    15 aa     -2.12972        0.218876        0.641172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28207690     iterations=    13 aa    -0.530941        -1.30083        -1.34708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53989609     iterations=    16 aa     0.514237       -0.972604       -0.810529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15330323     iterations=     6 aa      1.21870        -1.05796        0.682992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83690853     iterations=    16 aa     0.457524         1.13103        -2.30654    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54739047     iterations=    11 aa    -0.483131        -1.15761        -2.29978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54719924     iterations=     6 aa      1.08996        -1.45416        0.550637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83690853     iterations=    11 aa    -0.932942        0.241514        0.795132    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07561989     iterations=    15 aa     0.531317E-01    0.971594         1.19683    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54719924     iterations=     8 aa     -1.74899        0.190410E-01     2.08899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23671362     iterations=    12 aa     -1.52808         1.94928        -2.04266    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07561989     iterations=     9 aa     -1.77073        -1.37336       -0.228988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28857751     iterations=    10 aa    -0.453100         1.95925        0.905340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18064948     iterations=    12 aa    -0.410919       -0.287218         2.52184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83690853     iterations=    10 aa    -0.915964        -1.04296         2.74421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54719924     iterations=    10 aa      1.23893         1.06640        -1.82163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19926293     iterations=    14 aa     -1.27382       -0.990418        0.702962    
guidesymopt> BEST orientation guidesym value     -21.07561989     for aa     -1.770726072        -1.373361318       -0.2289882390     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8632245     RMS=    0.7875040193E-02
guidesymcheck> mean and sd:         0.4496954666        0.4480447949 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.9795565241        1.9795565241       -3.3194323918
      48        2.6853820020        2.6853820020       -3.5528267625
guidesymcheck> suggest replacing atom       48 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51606 E=     -120.2090156973 steps=   61 RMS= 0.51150E-02                               t=     3120.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51607 E=     -119.2468650545 steps=   40 RMS= 0.51462E-02                               t=     3120.7
guidesymcheck> mean and sd:         0.4405876974        0.4632869559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        3.1236860255        3.4553113387       -3.3563229207
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51608 E=    -119.986973959029     steps=  157 RMS= 0.66807E-02 Markov E=    -120.863224457607     t=     3120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51609 E=    -120.858354628452     steps=   92 RMS= 0.72220E-02 Markov E=    -120.863224457607     t=     3120.9
guidesymopt> initial guidesym value for identity orientation=    -20.30180615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87623188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59611824     iterations=     8 aa     -1.14916         1.20598        -2.68469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12655192     iterations=    10 aa      1.13601        0.961763         1.00078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87623188     iterations=    12 aa     0.269809        -2.32408       -0.823039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57310585     iterations=     7 aa     0.753255        -1.63796        0.250928    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87623188     iterations=    11 aa      1.87351        -1.16886        0.143750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52614951     iterations=    13 aa    -0.315562         2.17827       -0.492826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34632531     iterations=     8 aa     0.690329E-01    0.170610        0.499478    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87623188     iterations=    11 aa      1.48490        -1.63593       -0.163765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47508242     iterations=     8 aa      2.57527       -0.615295        -1.00006    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87623188     iterations=    21 aa      2.19715         1.31181         1.21852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57663932     iterations=     9 aa     0.110839E-02    -1.04387        -1.62288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50497467     iterations=     9 aa      1.57912       -0.475119        0.646336    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24016651     iterations=     7 aa     -1.63148        0.363257         2.50496    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87623188     iterations=    18 aa    -0.538647        -2.42981        -1.12386    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12427803     iterations=     9 aa     0.119711        0.947611         1.08471    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12427803     iterations=    11 aa     -1.77166        -1.37996       -0.215504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87623188     iterations=    11 aa     0.269911         1.11678        -2.04439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20276036     iterations=    11 aa     0.190432        -2.11048         2.06610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57663932     iterations=    22 aa    -0.491905        -1.11273        -2.36073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00000875     iterations=     7 aa      1.58601       -0.380844         2.45690    
guidesymopt> BEST orientation guidesym value     -21.12427803     for aa     0.1197105522        0.9476112210         1.084706159     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8583546     RMS=    0.7221971753E-02
guidesymcheck> mean and sd:         0.4348523686        0.4561271291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        3.1222028005        3.1222028005       -3.5023559855
guidesymcheck> mean and sd:         0.4436490913        0.4489714754 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        2.0245683088        2.0919265239       -3.3239362886
      48        2.7017934360        2.9658475724       -3.5751627630
guidesymcheck> suggest replacing atom       48 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51610 E=     -120.1726708592 steps=   42 RMS= 0.64801E-02                               t=     3120.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51611 E=     -119.2474509685 steps=   42 RMS= 0.76830E-02                               t=     3121.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51612 E=    -119.445288969803     steps=   90 RMS= 0.79675E-02 Markov E=    -120.858354628452     t=     3121.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51613 E=    -120.201306678474     steps=   86 RMS= 0.58584E-02 Markov E=    -120.858354628452     t=     3121.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51614 E=    -120.283355965974     steps=   80 RMS= 0.71038E-02 Markov E=    -120.858354628452     t=     3121.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51615 E=    -120.443978539372     steps=   67 RMS= 0.68389E-02 Markov E=    -120.858354628452     t=     3121.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51616 E=    -120.858343406035     steps=  101 RMS= 0.61276E-02 Markov E=    -120.858354628452     t=     3121.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51617 E=    -119.389195336423     steps=  128 RMS= 0.66878E-02 Markov E=    -120.858343406035     t=     3121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51618 E=    -120.671686975634     steps=   86 RMS= 0.76932E-02 Markov E=    -120.858343406035     t=     3121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51619 E=    -120.858368638665     steps=   67 RMS= 0.66015E-02 Markov E=    -120.858343406035     t=     3121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51620 E=    -120.271778826864     steps=  109 RMS= 0.77144E-02 Markov E=    -120.858368638665     t=     3121.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51621 E=    -120.662550349872     steps=   67 RMS= 0.48096E-02 Markov E=    -120.858368638665     t=     3121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51622 E=    -120.858217099802     steps=   77 RMS= 0.59131E-02 Markov E=    -120.858368638665     t=     3121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51623 E=    -120.723680793752     steps=   73 RMS= 0.71410E-02 Markov E=    -120.858217099802     t=     3121.6
guidesymopt> initial guidesym value for identity orientation=    -20.48220706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50491385    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57283278     iterations=     8 aa     0.196888       -0.947846       -0.656066    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93158230     iterations=    10 aa    -0.918909        0.267388        0.816681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60405178     iterations=     9 aa     -1.66669         1.49347       -0.957192E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93158230     iterations=    10 aa     0.312464         1.09584        -2.05337    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52946675     iterations=    22 aa     -3.18684        0.443056        0.241175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45166757     iterations=     8 aa      1.23159        -1.31164        0.684541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69457590     iterations=    16 aa    -0.623930       -0.936202        0.372359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26109820     iterations=    16 aa     -2.24847        -1.41872        -1.32586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52946675     iterations=    16 aa      3.01829       -0.428141       -0.228867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28390071     iterations=     6 aa     -1.32223        -1.84260         1.72085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90351526     iterations=    18 aa     0.829391        -2.31379         1.00555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66148617     iterations=    10 aa      2.62554       -0.184030       -0.993037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26109820     iterations=    12 aa      1.63339        -1.54126        0.486676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52946675     iterations=    21 aa      3.03164       -0.568427E-01   -0.210278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36540214     iterations=    11 aa      1.17380        -1.38782        -1.68077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36379365     iterations=     8 aa     -2.35362       -0.462741         1.70040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58253705     iterations=    19 aa      1.79393        -1.76159         1.69995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52946675     iterations=     9 aa     0.958327E-01   -0.191230         2.23253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64756385     iterations=    15 aa     0.934550         1.37083         2.71003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60405178     iterations=     9 aa    -0.876657         2.12739       -0.572829    
guidesymopt> BEST orientation guidesym value     -20.93158230     for aa     0.3124636550         1.095837023        -2.053368538     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7236808     RMS=    0.7141028441E-02
guidesymcheck> mean and sd:         0.4511180688        0.3009703657 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4636611244        0.3185460282 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4748708127        2.7076910888       -3.4567807155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51624 E=    -120.724181631807     steps=   71 RMS= 0.75534E-02 Markov E=    -120.723680793752     t=     3121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51625 E=    -120.725037091922     steps=   64 RMS= 0.63984E-02 Markov E=    -120.724181631807     t=     3121.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51626 E=    -119.976318051271     steps=  193 RMS= 0.78017E-02 Markov E=    -120.725037091922     t=     3121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51627 E=    -119.402340118101     steps=   77 RMS= 0.47360E-02 Markov E=    -120.725037091922     t=     3121.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51628 E=    -120.126801077175     steps=  110 RMS= 0.75530E-02 Markov E=    -120.725037091922     t=     3121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51629 E=    -120.336665758540     steps=   98 RMS= 0.72112E-02 Markov E=    -120.725037091922     t=     3121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51630 E=    -119.800300567319     steps=  109 RMS= 0.77180E-02 Markov E=    -120.725037091922     t=     3122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51631 E=    -119.031750408444     steps=   85 RMS= 0.67246E-02 Markov E=    -120.725037091922     t=     3122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51632 E=    -120.335620048351     steps=  104 RMS= 0.72209E-02 Markov E=    -120.725037091922     t=     3122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51633 E=    -119.855851603117     steps=   80 RMS= 0.58607E-02 Markov E=    -120.725037091922     t=     3122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51634 E=    -119.408005831410     steps=  110 RMS= 0.70398E-02 Markov E=    -120.725037091922     t=     3122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51635 E=    -120.857116971748     steps=  173 RMS= 0.73968E-02 Markov E=    -120.725037091922     t=     3122.3
guidesymopt> initial guidesym value for identity orientation=    -20.54703786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73512092    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86209809     iterations=    11 aa     0.997192       -0.603305E-02    -1.68943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73512092     iterations=     9 aa     -1.83746       -0.683930       -0.608062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68736856     iterations=     9 aa     -2.25893        0.596169        0.863136    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86209809     iterations=    19 aa     0.951271        -2.33545         1.02151    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59815413     iterations=     9 aa    -0.901886         1.00802        0.670470    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92957951     iterations=    13 aa     0.587477E-03     1.08001        -1.77796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85710257     iterations=    26 aa     -3.69846       -0.261298         1.52394    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73512092     iterations=     8 aa      1.35077        0.267151E-01    -1.36203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68736856     iterations=    12 aa    -0.426400         2.17099       -0.359094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59815413     iterations=    10 aa     0.688087         1.28961        -1.37977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33809615     iterations=     9 aa      2.23432        -1.05261        0.745406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85710257     iterations=     9 aa      1.70505         1.04921       -0.265804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85710257     iterations=     9 aa     -1.24641        0.982779        -2.42517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48519517     iterations=    14 aa    -0.354232        -2.02615        -1.42328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56471200     iterations=    11 aa      2.39790       -0.516564       -0.806902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86209809     iterations=    13 aa     -2.47005        0.914736        -1.16819    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92957951     iterations=    17 aa    -0.614859        0.708330       -0.470143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73512092     iterations=    10 aa     -2.08013         1.02989        -1.56500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73512092     iterations=    14 aa      1.40375       -0.800584        -2.22364    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92957951     iterations=     8 aa    -0.788419        -1.17646         2.82786    
guidesymopt> BEST orientation guidesym value     -20.92957951     for aa     0.5874770828E-03     1.080008495        -1.777963625     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8571170     RMS=    0.7396757703E-02
guidesymcheck> mean and sd:         0.4599647686        0.3100021305 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4696097538        0.3411609396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4938012515        1.9915637260       -3.7187832365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51636 E=    -120.489421115456     steps=   66 RMS= 0.66631E-02 Markov E=    -120.857116971748     t=     3122.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51637 E=    -120.150353019942     steps=   70 RMS= 0.75113E-02 Markov E=    -120.857116971748     t=     3122.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51638 E=    -120.856399098317     steps=   62 RMS= 0.67209E-02 Markov E=    -120.857116971748     t=     3122.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51639 E=    -118.722573630267     steps=   70 RMS= 0.76756E-02 Markov E=    -120.856399098317     t=     3122.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51640 E=    -120.207433244842     steps=  109 RMS= 0.75100E-02 Markov E=    -120.856399098317     t=     3122.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51641 E=    -120.437166435129     steps=  104 RMS= 0.71586E-02 Markov E=    -120.856399098317     t=     3122.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51642 E=    -119.852668848961     steps=  110 RMS= 0.66927E-02 Markov E=    -120.856399098317     t=     3122.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51643 E=    -119.478825329151     steps=  150 RMS= 0.79707E-02 Markov E=    -120.856399098317     t=     3122.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51644 E=    -120.589156946898     steps=  123 RMS= 0.51815E-02 Markov E=    -120.856399098317     t=     3122.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51645 E=    -120.175937147068     steps=   58 RMS= 0.67828E-02 Markov E=    -120.856399098317     t=     3122.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51646 E=    -119.913134548704     steps=   99 RMS= 0.65474E-02 Markov E=    -120.856399098317     t=     3123.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51647 E=    -120.400496969423     steps=   80 RMS= 0.76935E-02 Markov E=    -120.856399098317     t=     3123.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51648 E=    -121.373637303065     steps=   74 RMS= 0.45090E-02 Markov E=    -120.856399098317     t=     3123.1
guidesymopt> initial guidesym value for identity orientation=    -20.55996533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64860221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53567978     iterations=     6 aa      1.88154        0.759481       -0.940259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39889374     iterations=    10 aa     -1.68539        -1.81761        -2.10784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39889374     iterations=     5 aa    -0.364726E-01    -1.93377        -1.32186    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64860221     iterations=    12 aa    -0.608063E-01   -0.152529E-01    0.616146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67773089     iterations=    24 aa      1.09646        0.160308         1.25948    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98461263     iterations=    26 aa      1.26746         2.79005         1.51272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16185737     iterations=     8 aa     0.145134        0.540972         2.76516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62323149     iterations=    12 aa    -0.592409       -0.818937       -0.162777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64860221     iterations=     7 aa      2.99753       -0.711202       -0.161372E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32807024     iterations=    13 aa     -1.47298       -0.638962        0.650920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63551353     iterations=     6 aa     -2.11682       -0.922617        -1.89142    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25517626     iterations=    11 aa      1.40972        -1.72319        0.359120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86070119     iterations=    11 aa    -0.828158       -0.774028       -0.603767E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67773089     iterations=    14 aa      1.02694        0.796767         2.15630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86070119     iterations=     8 aa    -0.972513       -0.600035       -0.414149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70593995     iterations=     7 aa    -0.211083        -1.02715        -1.39785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82777756     iterations=    14 aa     -2.28845         1.52123        -1.20255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48387673     iterations=     7 aa    -0.396477       -0.659404        0.915851E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82777756     iterations=    13 aa     0.911885        0.613735E-01    -1.38853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35201709     iterations=     8 aa     0.691933E-01    -2.57309         1.20861    
guidesymopt> BEST orientation guidesym value     -20.98461263     for aa      1.267463129         2.790046188         1.512719109     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3736373     RMS=    0.4509005802E-02
guidesymcheck> mean and sd:         0.4349415708        0.2857265851 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4730972565        0.3566536898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6234203519        2.4701162869       -3.6952861101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51649 E=    -121.144296621275     steps=  103 RMS= 0.76836E-02 Markov E=    -121.373637303065     t=     3123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51650 E=    -120.626941197797     steps=   74 RMS= 0.58120E-02 Markov E=    -121.373637303065     t=     3123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51651 E=    -121.066722664555     steps=   77 RMS= 0.72089E-02 Markov E=    -121.373637303065     t=     3123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51652 E=    -120.704190227524     steps=   72 RMS= 0.77681E-02 Markov E=    -121.373637303065     t=     3123.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51653 E=    -120.205464228596     steps=  169 RMS= 0.77036E-02 Markov E=    -121.373637303065     t=     3123.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51654 E=    -119.750521220871     steps=  134 RMS= 0.53846E-02 Markov E=    -121.373637303065     t=     3123.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51655 E=    -120.654185709778     steps=   67 RMS= 0.75532E-02 Markov E=    -121.373637303065     t=     3123.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51656 E=    -121.055606213704     steps=   86 RMS= 0.70072E-02 Markov E=    -121.373637303065     t=     3123.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51657 E=    -121.329306343060     steps=   59 RMS= 0.71522E-02 Markov E=    -121.373637303065     t=     3123.6
guidesymopt> initial guidesym value for identity orientation=    -20.50478756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83158443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93143591     iterations=    20 aa     -1.42250        0.638375         3.42447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70922231     iterations=     7 aa     0.489019E-01   -0.183199         2.80026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31435842     iterations=     8 aa     -1.45454       -0.702440        0.749175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57869651     iterations=    10 aa      1.51692        -1.10403        0.854924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83158443     iterations=    13 aa     0.856674        -2.08289         1.48731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68812427     iterations=    10 aa     -1.26676         1.74417       -0.451676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87646846     iterations=     8 aa    -0.265480         2.20109       -0.504992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70922231     iterations=    11 aa    -0.338199E-01   -0.150436         1.83886    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11326962     iterations=     9 aa     -1.06006        0.607345E-01     1.24098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45135786     iterations=     8 aa     -1.34861        0.476943        0.517117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57869651     iterations=    13 aa      2.00971       -0.410592         1.41078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87570581     iterations=    12 aa    -0.891304        -1.06701        -2.63606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20047545     iterations=    10 aa     -3.04446        0.369862       -0.983532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93143591     iterations=    13 aa     0.814443        0.236702       -0.993596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45135786     iterations=     8 aa     -1.29403        -1.49831         2.32127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27999769     iterations=    19 aa     -1.59652        0.247960         2.35447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28210033     iterations=    14 aa      1.16118         1.38097        0.888131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87570581     iterations=    14 aa     0.288042E-01    -1.05858        -1.38392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87646846     iterations=    11 aa     -1.80989         1.26289        0.447053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85138604     iterations=    17 aa     0.713416        -1.28807         2.21282    
guidesymopt> BEST orientation guidesym value     -21.11326962     for aa     -1.060060909        0.6073452737E-01     1.240980951     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3293063     RMS=    0.7152185045E-02
guidesymcheck> mean and sd:         0.4579088303        0.3853755657 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8191733031        1.8191733031       -3.7048484891
guidesymcheck> mean and sd:         0.4117868166        0.3008204653 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51658 E=    -120.094091292805     steps=  118 RMS= 0.54259E-02 Markov E=    -121.329306343060     t=     3123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51659 E=    -120.922481493083     steps=   83 RMS= 0.54984E-02 Markov E=    -121.329306343060     t=     3123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51660 E=    -121.087467157367     steps=   57 RMS= 0.75074E-02 Markov E=    -121.329306343060     t=     3123.8
guidesymopt> initial guidesym value for identity orientation=    -20.41484480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67333493    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13902106     iterations=    15 aa     -2.49170       -0.561955        0.180795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29625180     iterations=    13 aa    -0.841631        -1.73225         2.46331    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84392228     iterations=     9 aa    -0.714053        -1.80441        0.547368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29625180     iterations=    14 aa    -0.901436         1.01690       -0.681092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63546073     iterations=    12 aa     0.302038         2.42419        -1.21678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44027328     iterations=     8 aa      2.22354       -0.119758        -1.49680    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86635607     iterations=    10 aa    -0.873279        0.870469         2.82700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23591812     iterations=    18 aa     0.144531        0.478411         1.54141    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15658426     iterations=    11 aa     0.783750        -2.04280       -0.543109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76143395     iterations=    10 aa     0.515274         2.36915        -1.02229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72741033     iterations=    11 aa     -2.44354       -0.582185         1.23698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67333493     iterations=     6 aa    -0.949782E-01    0.152411        -2.54880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67693211     iterations=    12 aa      1.70261        -2.16720        -1.77120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67333493     iterations=    17 aa    -0.133333        0.580274E-01    -1.34552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34355264     iterations=    16 aa      2.40837       -0.808128        0.264495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40384815     iterations=     8 aa    -0.939974        0.530539        -2.62218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24175260     iterations=     8 aa     -2.15432         1.01858        0.996286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16069537     iterations=     9 aa      1.61817        -1.02062       -0.642678    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15658426     iterations=     9 aa    -0.111148E-01    -2.30282       -0.941641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26669855     iterations=     5 aa     0.837127       -0.744551         2.17887    
guidesymopt> BEST orientation guidesym value     -21.15658426     for aa     0.7837498636        -2.042804831       -0.5431091776     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0874672     RMS=    0.7507407013E-02
guidesymcheck> mean and sd:         0.4032834470        0.3179782819 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4295125400        0.3607705872 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51661 E=    -120.929315196133     steps=   56 RMS= 0.75836E-02 Markov E=    -121.087467157367     t=     3123.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51662 E=    -120.942329744935     steps=   72 RMS= 0.60473E-02 Markov E=    -121.087467157367     t=     3123.9
guidesymopt> initial guidesym value for identity orientation=    -20.30808359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58119034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50724530     iterations=    18 aa      1.29241         1.80956        0.254101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25015215     iterations=     6 aa     0.294862         1.68513        -2.08338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17677348     iterations=     9 aa      2.34701       -0.968517        0.789834    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83651458     iterations=    18 aa    -0.967616E-01    0.914536         1.57565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13758147     iterations=     8 aa      2.35658       -0.279723         1.20876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50724530     iterations=    12 aa    -0.956921       -0.177120       -0.993835    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83651458     iterations=     8 aa     0.400477        0.723549        0.432333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16324117     iterations=     8 aa      1.07220        0.750382        -1.39920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04006133     iterations=     9 aa     0.726671         2.20115         1.69917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17263570     iterations=     9 aa     0.654241        0.422420        -2.03055    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83651458     iterations=    18 aa      1.88002        -2.08652         1.21442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05974856     iterations=    12 aa     0.819244E-01     2.14752       -0.218509E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25015215     iterations=    12 aa      1.51699       -0.987514       -0.168636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08653152     iterations=    12 aa    -0.542631         2.85484       -0.866013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20701416     iterations=     9 aa    -0.433590       -0.779401       -0.359406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58119034     iterations=     9 aa      1.18965        0.411043       -0.773054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50724530     iterations=    15 aa      2.35694       -0.550980       -0.987680    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83651458     iterations=    10 aa     -1.22934        -1.97738        0.179750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20701416     iterations=    10 aa    -0.897136       -0.415019        -1.52531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58119034     iterations=    10 aa     0.642734        -2.11625         1.37216    
guidesymopt> BEST orientation guidesym value     -20.83651458     for aa    -0.9676160947E-01    0.9145362379         1.575651692     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9423297     RMS=    0.6047272916E-02
guidesymcheck> mean and sd:         0.4560114987        0.3698659333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.1104797677        2.1104797677       -3.6976630038
guidesymcheck> mean and sd:         0.4552843464        0.3785178271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.9157127200        2.3208334807       -3.6117561205
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51663 E=    -120.158386012646     steps=  142 RMS= 0.76153E-02 Markov E=    -120.942329744935     t=     3124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51664 E=    -119.327875406904     steps=   74 RMS= 0.79135E-02 Markov E=    -120.942329744935     t=     3124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51665 E=    -121.201302017818     steps=   53 RMS= 0.72558E-02 Markov E=    -120.942329744935     t=     3124.0
guidesymopt> initial guidesym value for identity orientation=    -20.47554591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67800851    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88841240     iterations=     9 aa     0.922563       -0.410702        -2.19654    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46870602     iterations=    13 aa      1.60913         1.11013       -0.708742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67800851     iterations=    17 aa    -0.507102        -3.18487       -0.152016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39529391     iterations=     9 aa     0.167771       -0.676965        -3.00972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75951788     iterations=    10 aa    -0.282599       -0.944548         1.11686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42796545     iterations=    11 aa     -1.09301        0.101298         2.10318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71350949     iterations=    11 aa     -1.08802       -0.974161        -2.70077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54001740     iterations=     8 aa    -0.147759        0.991973E-01     1.11865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64917698     iterations=     9 aa      1.79611        0.959341       -0.320846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24177499     iterations=    12 aa    -0.351728        -2.15606         1.74817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71350949     iterations=    14 aa     -2.38043       -0.578479         1.19102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71350949     iterations=    14 aa     0.961742       -0.373968        0.932699    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23690643     iterations=    17 aa    -0.823270        -1.62345         3.11980    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67800851     iterations=    15 aa    -0.259296        -3.20650       -0.161995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39529391     iterations=    11 aa     0.310712         3.18884       -0.706054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25566553     iterations=    17 aa     0.464401         1.61988        0.549814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72963738     iterations=    15 aa      1.01846       -0.100500        0.856237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88841240     iterations=     9 aa     0.315219        0.763372        0.797403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29929768     iterations=     9 aa      1.61361        0.840673       -0.172621E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40890030     iterations=    19 aa     -1.29703        0.339501        0.343205    
guidesymopt> BEST orientation guidesym value     -21.23690643     for aa    -0.8232698239        -1.623447414         3.119804114     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2013020     RMS=    0.7255795375E-02
guidesymcheck> mean and sd:         0.4266714219        0.3816427450 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.1869115400        2.1869115400       -3.7603615531
guidesymcheck> mean and sd:         0.4054928197        0.3447717977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9691464326        2.7005795180       -3.8381319014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51666 E=    -120.421291804668     steps=   68 RMS= 0.67068E-02 Markov E=    -121.201302017818     t=     3124.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51667 E=    -121.227444616666     steps=   65 RMS= 0.61295E-02 Markov E=    -121.201302017818     t=     3124.2
guidesymopt> initial guidesym value for identity orientation=    -20.43363501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71631346    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28988091     iterations=    12 aa     -1.10381        0.647838E-01     1.22041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60286122     iterations=    17 aa     -2.28077         1.65896         1.83043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35289077     iterations=     6 aa    -0.841704        -1.37105       -0.823646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71631346     iterations=     9 aa    -0.200620       -0.870511E-01   -0.360648    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28988091     iterations=     9 aa    -0.498654        0.922537       -0.621718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71579999     iterations=    13 aa     0.682741        -2.09827         1.41642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26089566     iterations=    13 aa      2.22789        0.931447        -1.17773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60286122     iterations=    11 aa      2.02443        0.327310       -0.745398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82371728     iterations=    11 aa     0.236065        -2.48626        0.815780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71631346     iterations=    21 aa    -0.236408        0.402958E-01    -1.51203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82371728     iterations=    10 aa    -0.129562        0.917836         1.71452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42827855     iterations=     9 aa      1.04809         1.74007        -2.59961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65003858     iterations=    14 aa     0.518818       -0.827451       -0.234129    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65003858     iterations=    16 aa      1.16506        0.717909         2.56016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71631346     iterations=    13 aa    -0.181376       -0.120045       -0.114991E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31403875     iterations=     9 aa    -0.769211         1.88250        -2.58045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70119248     iterations=     5 aa     0.578414         1.33426        -1.27351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42827855     iterations=    13 aa     -1.37155       -0.112920        0.886273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19144303     iterations=    16 aa     0.750795        -1.52236        -1.97110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71579999     iterations=    12 aa      1.60028        -1.90520         1.77524    
guidesymopt> BEST orientation guidesym value     -21.28988091     for aa    -0.4986543939        0.9225371480       -0.6217183462     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2274446     RMS=    0.6129507130E-02
guidesymcheck> mean and sd:         0.4119678365        0.3764059757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.2061634612        2.2061634612       -3.7683383851
guidesymcheck> mean and sd:         0.3737772119        0.2803377288 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51668 E=    -119.862251268801     steps=   95 RMS= 0.65597E-02 Markov E=    -121.227444616666     t=     3124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51669 E=    -120.014956773556     steps=  122 RMS= 0.79682E-02 Markov E=    -121.227444616666     t=     3124.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51670 E=    -119.695364261357     steps=   70 RMS= 0.63825E-02 Markov E=    -121.227444616666     t=     3124.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51671 E=    -121.223180061746     steps=   90 RMS= 0.75711E-02 Markov E=    -121.227444616666     t=     3124.4
guidesymopt> initial guidesym value for identity orientation=    -20.43066478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91757483    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16610907     iterations=    17 aa      2.26950        0.437009         1.07780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50645350     iterations=     9 aa     -1.25469         1.37552        0.227381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37404236     iterations=     7 aa      1.14674        -1.69798        -1.21970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40160032     iterations=    12 aa     -2.36642        -1.51512        0.246740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92100643     iterations=    20 aa    -0.865006        -2.20624        0.312276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86821101     iterations=    14 aa     -1.08013        -1.55375        0.167177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91757483     iterations=    15 aa     -1.97298        0.844363        0.198637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62289036     iterations=    12 aa      2.32669       -0.514234       -0.893399    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16610907     iterations=    12 aa      2.24069        0.559880E-01    0.907075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26883524     iterations=     8 aa    -0.955509        -1.27935       -0.961112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71531515     iterations=     8 aa    -0.163647        -1.21207         1.18216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71531515     iterations=    15 aa    -0.963050       -0.625269       -0.339276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71531515     iterations=    10 aa     -1.01207       -0.554801       -0.471235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92100643     iterations=    11 aa    -0.997432E-01    0.876624         1.52023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53346901     iterations=    17 aa      2.53616       -0.297794        0.497306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62289036     iterations=     7 aa     -1.45231         2.33673         1.36728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37404236     iterations=     7 aa      1.73901        0.776054        0.671560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53121525     iterations=     8 aa      1.03869         2.28832         1.94350    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16610907     iterations=     7 aa    -0.647518        -2.29484        -1.21521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51826747     iterations=    16 aa     0.401300E-01     2.25037        0.285562    
guidesymopt> BEST orientation guidesym value     -21.16610907     for aa    -0.6475184856        -2.294838091        -1.215210730     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2231801     RMS=    0.7571051363E-02
guidesymcheck> mean and sd:         0.4322963079        0.3769324072 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0940201941        2.0940201941       -2.9108336942
guidesymcheck> mean and sd:         0.4522669979        0.4210838369 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.4293265321        3.6268234500       -3.7761057382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51672 E=    -121.221705621862     steps=   69 RMS= 0.56980E-02 Markov E=    -121.223180061746     t=     3124.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51673 E=    -119.634814154954     steps=  114 RMS= 0.75990E-02 Markov E=    -121.221705621862     t=     3124.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51674 E=    -120.533096993860     steps=   62 RMS= 0.56009E-02 Markov E=    -121.221705621862     t=     3124.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51675 E=    -120.496434006869     steps=  115 RMS= 0.64211E-02 Markov E=    -121.221705621862     t=     3124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51676 E=    -120.526083960696     steps=   88 RMS= 0.72116E-02 Markov E=    -121.221705621862     t=     3124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51677 E=    -120.586467187500     steps=  127 RMS= 0.77692E-02 Markov E=    -121.221705621862     t=     3124.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51678 E=    -121.194441322378     steps=   84 RMS= 0.61309E-02 Markov E=    -121.221705621862     t=     3124.8
guidesymopt> initial guidesym value for identity orientation=    -20.49514918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80629748    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92165018     iterations=    22 aa    -0.265876         2.23489       -0.769318    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99522147     iterations=     9 aa     -2.39368       -0.435644       -0.651990    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46535480     iterations=    10 aa     -1.42782        0.273994       -0.824442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46207861     iterations=    12 aa      1.32927        -1.05003       -0.966645    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99522147     iterations=    19 aa     -1.18958        -2.01558        0.179420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66400253     iterations=     9 aa      1.60830         1.52387        0.153478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99522147     iterations=    11 aa     0.961719       -0.273133        -2.11867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68144130     iterations=    22 aa     -1.07441        0.898524        0.922200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89611152     iterations=    16 aa     -1.45383        -2.35481         1.52751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87408597     iterations=    10 aa      1.45539       -0.533274        -1.98081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91371920     iterations=    19 aa     -2.35245        0.222959        0.957253    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99522147     iterations=     5 aa    -0.694887        0.874617         2.56741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70734607     iterations=    14 aa    -0.179474       -0.240804        -1.23889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32003569     iterations=    17 aa     0.113525         2.20402        -1.68064    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99522147     iterations=    11 aa     -2.50773        0.101031       -0.839042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68144130     iterations=     7 aa    -0.320933         1.30267       -0.141748    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80629748     iterations=    12 aa    -0.624156        -3.15524       -0.185948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67973862     iterations=     9 aa    -0.177645        -1.25278        0.496949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80629748     iterations=    17 aa    -0.101653        0.181114        -2.93568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67973862     iterations=     9 aa     -1.22612       -0.562077        -1.22276    
guidesymopt> BEST orientation guidesym value     -20.99522147     for aa     -2.393682092       -0.4356440228       -0.6519900666     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1944413     RMS=    0.6130946906E-02
guidesymcheck> mean and sd:         0.4724193524        0.3883065901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9723916006        1.9723916006       -3.1422494376
guidesymcheck> mean and sd:         0.4671181111        0.3743388054 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.8740288821        3.2186876031       -3.0686586734
      16        2.0137591221        2.7523670051       -3.7113465494
guidesymcheck> suggest replacing atom       16 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51679 E=     -120.6437382581 steps=   83 RMS= 0.69385E-02                               t=     3124.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51680 E=     -120.2555965829 steps=   59 RMS= 0.68617E-02                               t=     3125.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51681 E=    -120.695613026933     steps=   70 RMS= 0.78144E-02 Markov E=    -121.194441322378     t=     3125.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51682 E=    -120.782839002168     steps=   53 RMS= 0.69955E-02 Markov E=    -121.194441322378     t=     3125.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51683 E=    -121.193527767340     steps=   71 RMS= 0.75377E-02 Markov E=    -121.194441322378     t=     3125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51684 E=    -121.194832044582     steps=   85 RMS= 0.48777E-02 Markov E=    -121.193527767340     t=     3125.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51685 E=    -120.615845144335     steps=   95 RMS= 0.72805E-02 Markov E=    -121.194832044582     t=     3125.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51686 E=    -120.078223181240     steps=   77 RMS= 0.74887E-02 Markov E=    -121.194832044582     t=     3125.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51687 E=    -120.469860026884     steps=   92 RMS= 0.74730E-02 Markov E=    -121.194832044582     t=     3125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51688 E=    -121.027011726753     steps=   71 RMS= 0.62763E-02 Markov E=    -121.194832044582     t=     3125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51689 E=    -120.419223784494     steps=   74 RMS= 0.59010E-02 Markov E=    -121.194832044582     t=     3125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51690 E=    -119.734143050719     steps=   75 RMS= 0.58539E-02 Markov E=    -121.194832044582     t=     3125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51691 E=    -119.654800893263     steps=  128 RMS= 0.63536E-02 Markov E=    -121.194832044582     t=     3125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51692 E=    -121.194985995608     steps=   71 RMS= 0.74990E-02 Markov E=    -121.194832044582     t=     3125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51693 E=    -120.127687488026     steps=  107 RMS= 0.61717E-02 Markov E=    -121.194985995608     t=     3125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51694 E=    -120.909352636787     steps=   69 RMS= 0.68034E-02 Markov E=    -121.194985995608     t=     3125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51695 E=    -119.941617433584     steps=  117 RMS= 0.62753E-02 Markov E=    -121.194985995608     t=     3125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51696 E=    -119.738670600811     steps=  106 RMS= 0.75629E-02 Markov E=    -121.194985995608     t=     3125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51697 E=    -120.328918106996     steps=   82 RMS= 0.51946E-02 Markov E=    -121.194985995608     t=     3125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51698 E=    -119.999710339825     steps=  100 RMS= 0.78219E-02 Markov E=    -121.194985995608     t=     3125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51699 E=    -119.732507028782     steps=  125 RMS= 0.70836E-02 Markov E=    -121.194985995608     t=     3125.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51700 E=    -120.735464652696     steps=  131 RMS= 0.59248E-02 Markov E=    -121.194985995608     t=     3126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51701 E=    -120.958836210981     steps=   83 RMS= 0.79373E-02 Markov E=    -121.194985995608     t=     3126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51702 E=    -120.916667266767     steps=   59 RMS= 0.67629E-02 Markov E=    -121.194985995608     t=     3126.1
guidesymopt> initial guidesym value for identity orientation=    -20.29831279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65254831    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69132198     iterations=    15 aa     -1.71285        -1.55856       -0.123497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58771109     iterations=    14 aa     -1.53756        -1.50189        -1.51330    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70326611     iterations=    11 aa     0.975990       -0.271898        0.577480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48787415     iterations=    10 aa     -1.17695        0.113750        -1.77676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66155940     iterations=     9 aa      1.02581         2.22242        -1.56089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32939065     iterations=     9 aa     0.205336        -2.61246       -0.647799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48787415     iterations=    17 aa    -0.321645       -0.983145        0.665199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46176503     iterations=    10 aa      2.00592        0.516101        -1.20113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69132198     iterations=    16 aa     -2.17089       -0.921368       -0.459152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43326880     iterations=     9 aa      2.15672       -0.285741        -1.13241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66155940     iterations=    15 aa     0.689785       -0.947818       -0.513009    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11736100     iterations=     8 aa     -1.20106       -0.441000         1.97065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39362467     iterations=    11 aa     0.480016        -2.25089       -0.123725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22145878     iterations=     9 aa     -1.35934        -1.10973        0.750996    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11736100     iterations=    10 aa      2.24111        0.126840        0.947396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39362467     iterations=    11 aa    -0.395913        0.748213        0.294048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34473372     iterations=    12 aa    -0.504020         2.09374        0.406353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32939065     iterations=    25 aa    -0.689346       -0.591274         2.63433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36988740     iterations=    13 aa     0.625335         1.72706        -2.35595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65254831     iterations=    27 aa     -2.59258         1.88125        0.413496    
guidesymopt> BEST orientation guidesym value     -21.11736100     for aa     -1.201063077       -0.4410003629         1.970645076     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9166673     RMS=    0.6762888342E-02
guidesymcheck> mean and sd:         0.4549334409        0.4369072481 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.9106410740        1.9106410740       -2.9301379192
      16        2.2849662686        2.2849662686       -3.7909250292
guidesymcheck> suggest replacing atom       16 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51703 E=     -120.1424635974 steps=   85 RMS= 0.42741E-02                               t=     3126.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51704 E=     -120.3447266896 steps=   59 RMS= 0.63796E-02                               t=     3126.2
guidesymcheck> mean and sd:         0.4006597559        0.3098747701 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51705 E=    -120.344571281978     steps=   53 RMS= 0.70760E-02 Markov E=    -120.916667266767     t=     3126.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51706 E=    -119.626121401261     steps=  119 RMS= 0.77444E-02 Markov E=    -120.916667266767     t=     3126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51707 E=    -121.134852552825     steps=   83 RMS= 0.59591E-02 Markov E=    -120.916667266767     t=     3126.3
guidesymopt> initial guidesym value for identity orientation=    -20.62200290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80918304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04249571     iterations=    10 aa      1.57716        -2.24790         1.11291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67030029     iterations=    11 aa     -3.03245        -1.05172        0.424521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88755015     iterations=    10 aa    -0.309849        -1.15323        0.931613    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04249571     iterations=    10 aa     0.639448        0.472541       -0.396834    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19390327     iterations=     8 aa    -0.221554E-01    -2.26492       -0.943371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38050350     iterations=     7 aa     0.385448E-02   -0.535189         1.19328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69844457     iterations=    26 aa      2.24168        0.127887         1.72094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38050350     iterations=     9 aa      2.33543         1.30267       -0.304500    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19390327     iterations=    16 aa     -1.16977       -0.205759         1.67748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48671801     iterations=    13 aa     0.475000         1.93680         1.40410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54697628     iterations=    12 aa      1.58345       -0.738242        0.316311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88755015     iterations=     9 aa    -0.874076       -0.740812       -0.139609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88755015     iterations=     9 aa    -0.711236       -0.900152        0.213962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88755015     iterations=    27 aa     0.344622        -1.31230         1.82242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80918304     iterations=    12 aa     -2.32817         2.18755        0.201589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86312741     iterations=     9 aa     0.710969        -2.05682         1.39286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54697628     iterations=    10 aa    -0.596321         1.32796       -0.819794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88755015     iterations=    20 aa      1.26934         1.54459        0.130207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87580251     iterations=     8 aa     0.314470       -0.931164       -0.461800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04249571     iterations=    11 aa    -0.882192        -2.20764        0.334749    
guidesymopt> BEST orientation guidesym value     -21.19390327     for aa    -0.2215542027E-01    -2.264924394       -0.9433713179     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1348526     RMS=    0.5959129502E-02
guidesymcheck> mean and sd:         0.4101192263        0.3032155567 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4573326063        0.4095677252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        2.4151754468        3.4803733390       -3.7718418491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51708 E=    -120.488537767110     steps=  102 RMS= 0.68562E-02 Markov E=    -121.134852552825     t=     3126.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51709 E=    -120.625570387267     steps=  108 RMS= 0.70530E-02 Markov E=    -121.134852552825     t=     3126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51710 E=    -119.926974377327     steps=   75 RMS= 0.58781E-02 Markov E=    -121.134852552825     t=     3126.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51711 E=    -121.028495972598     steps=   53 RMS= 0.69131E-02 Markov E=    -121.134852552825     t=     3126.6
guidesymopt> initial guidesym value for identity orientation=    -20.57104536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84381610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46740069     iterations=     9 aa    -0.685392       -0.633060         2.80819    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87264988     iterations=     9 aa      2.75065         1.68405        -1.58275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53069714     iterations=    17 aa     0.473691         1.64713        -1.93982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70311078     iterations=    10 aa      2.38201       -0.504672       -0.857344    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09871526     iterations=    13 aa     -2.08407         2.07819        -1.32669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43672463     iterations=    12 aa     -1.20021        0.461086       -0.508072    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09871526     iterations=     8 aa     -2.36606         1.42894        -1.24142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80248192     iterations=     9 aa     -1.03109       -0.858223        -2.60696    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09871526     iterations=    22 aa    -0.675750        -2.22218        0.393957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80248192     iterations=    10 aa     0.695490       -0.652279        0.445520    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.34158964     iterations=    21 aa    -0.333612        -2.29464        -1.08317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46781810     iterations=    11 aa     0.438165         1.70293        -2.25939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76533572     iterations=    14 aa    -0.418816        -1.80696       -0.741826    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62591013     iterations=     5 aa     -1.57161         2.21038         1.02150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87264988     iterations=    21 aa     -2.21650       -0.296748        0.772607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87264988     iterations=    15 aa    -0.594269        -1.30287        -2.57149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43672463     iterations=    12 aa      1.87123        0.158138        0.214665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76533572     iterations=    11 aa     0.119908         1.37375       -0.643134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88627734     iterations=     9 aa    -0.813795E-01   -0.104412        0.865649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70311078     iterations=    12 aa      2.13129        0.828574       -0.291766    
guidesymopt> BEST orientation guidesym value     -21.34158964     for aa    -0.3336122631        -2.294637140        -1.083171413     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0284960     RMS=    0.6913056667E-02
guidesymcheck> mean and sd:         0.4219262769        0.3557325509 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4293479307        0.3701939259 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5600960355        2.6234923932       -2.5191779402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51712 E=    -119.924221849554     steps=   77 RMS= 0.79775E-02 Markov E=    -121.028495972598     t=     3126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51713 E=    -120.321179281434     steps=   64 RMS= 0.61701E-02 Markov E=    -121.028495972598     t=     3126.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51714 E=    -121.119979975917     steps=   87 RMS= 0.56497E-02 Markov E=    -121.028495972598     t=     3126.7
guidesymopt> initial guidesym value for identity orientation=    -20.47195836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85126750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03533151     iterations=    24 aa     -2.48378        0.908826        -1.11842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85126750     iterations=    14 aa      1.40382       -0.240452        -1.77100    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03533151     iterations=    10 aa     0.446574        0.716593        0.242609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71053836     iterations=    11 aa    -0.972389         1.97008       -0.100481    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24946396     iterations=     9 aa      2.22727       -0.126806        0.824384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71053836     iterations=    19 aa     0.104372       -0.970156       -0.813077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76707420     iterations=    12 aa    -0.126540       -0.325646E-01   -0.561159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71783830     iterations=    25 aa      1.28739         1.05255        -1.90721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76707420     iterations=    10 aa    -0.369055         3.06233        0.182414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76707420     iterations=    14 aa    -0.332843E-02   -0.154083         2.02942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35714217     iterations=     9 aa      1.33066         1.24601        0.436090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67017044     iterations=    16 aa     -1.05605       -0.512441       -0.536517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03533151     iterations=    18 aa     0.489062         3.71578       -0.885123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85060487     iterations=    10 aa      1.06211        0.301054E-01     1.07656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29121288     iterations=    11 aa     -1.24814        0.699294         1.95770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71053836     iterations=     5 aa    -0.536936       -0.992124        -1.90460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85060487     iterations=    15 aa     -1.08269         1.90469       -0.568293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76707420     iterations=    13 aa    -0.119621       -0.493093E-01   -0.283333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71053836     iterations=    12 aa     0.301934       -0.904958       -0.417370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71783830     iterations=     7 aa      2.01900       -0.439189         1.45588    
guidesymopt> BEST orientation guidesym value     -21.24946396     for aa      2.227270330       -0.1268057861        0.8243841197     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1199800     RMS=    0.5649683139E-02
guidesymcheck> mean and sd:         0.4272099273        0.3479509021 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4350530957        0.3542577290 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51715 E=    -120.894785540180     steps=  103 RMS= 0.74945E-02 Markov E=    -121.119979975917     t=     3126.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51716 E=    -120.723829429563     steps=  121 RMS= 0.73678E-02 Markov E=    -121.119979975917     t=     3126.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51717 E=    -119.423899298757     steps=  124 RMS= 0.67014E-02 Markov E=    -121.119979975917     t=     3127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51718 E=    -120.206030149085     steps=   93 RMS= 0.71585E-02 Markov E=    -121.119979975917     t=     3127.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51719 E=    -119.704031276443     steps=  138 RMS= 0.79526E-02 Markov E=    -121.119979975917     t=     3127.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51720 E=    -120.781211077449     steps=   76 RMS= 0.70538E-02 Markov E=    -121.119979975917     t=     3127.1
guidesymopt> initial guidesym value for identity orientation=    -20.41449007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53640668    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80959505     iterations=     8 aa    -0.852037        -1.38868        -2.60109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15913940     iterations=    12 aa      2.16915       -0.436581        0.616337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31341651     iterations=    14 aa     0.153021       -0.363339        -2.43611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26575249     iterations=    10 aa      1.39719        0.419077        -1.96559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80959505     iterations=    25 aa     -1.76930        0.984812        0.107737    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19920718     iterations=     9 aa     -1.18743        -1.49170         1.10253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78154511     iterations=    10 aa     -2.39621         1.06032        -1.33520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78154511     iterations=    10 aa     0.534343        0.800435        0.851750E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31341651     iterations=     9 aa     -2.76878        0.672694       -0.126764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40924913     iterations=    23 aa     0.111618        -2.32897       -0.291947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61345882     iterations=    10 aa    -0.814549       -0.529009       -0.329013    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12264949     iterations=     9 aa    -0.178585        -2.70165        0.120930    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19920718     iterations=    13 aa    -0.630961         2.19084        -1.85312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78154511     iterations=     9 aa     -1.89749        -1.14212       -0.443891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39112524     iterations=    13 aa    -0.744397        0.297549E-01     2.01665    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15913940     iterations=    11 aa     0.211069         1.15405        -1.83398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12264949     iterations=     9 aa     0.485313        -2.68871        0.263484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30723373     iterations=    21 aa     0.710800         1.76887         1.57626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43985821     iterations=    14 aa     -1.90380         1.80328        -1.31021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61345882     iterations=     8 aa     -1.02605       -0.112002        -1.18412    
guidesymopt> BEST orientation guidesym value     -21.15913940     for aa     0.2110687549         1.154052709        -1.833975374     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7812111     RMS=    0.7053846886E-02
guidesymcheck> mean and sd:         0.4367690730        0.3910094773 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.7382896851        1.7382896851       -3.6405726934
      54        1.7991622454        1.7991622454       -3.7026682887
guidesymcheck> suggest replacing atom       54 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51721 E=     -119.5449831469 steps=   81 RMS= 0.69437E-02                               t=     3127.2
guidesymcheck> suggest replacing atom       16 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51722 E=     -120.9101727043 steps=  113 RMS= 0.43032E-02                               t=     3127.3
guidesymcheck> mean and sd:         0.3976465076        0.3744232931 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.2668277110        3.2126301234       -3.1968100685
guidesymcheck> new minimum improves the energy from     -120.7812111     to     -120.9101727    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51723 E=    -119.623169114827     steps=   76 RMS= 0.68539E-02 Markov E=    -120.910172704275     t=     3127.3
guidesymopt> initial guidesym value for identity orientation=    -20.26342605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74082190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39254482     iterations=    11 aa      1.50746       -0.580821       -0.528276    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00911343     iterations=    14 aa     0.435739        -2.19859       -0.686472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44261048     iterations=    20 aa     -2.68105       -0.204301        -2.08236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39551453     iterations=    11 aa      2.10501       -0.527315        0.111060    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00911343     iterations=    12 aa      2.14311       -0.564186        0.580849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16799616     iterations=     8 aa     0.279240       -0.241214         1.87179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23136163     iterations=    20 aa    -0.179574       -0.767782        0.881110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71591102     iterations=    12 aa      1.13372         1.14422         2.75434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68325042     iterations=     7 aa      1.06412       -0.704759        -2.63045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23345936     iterations=    13 aa      1.50549         1.71690         1.63717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64682090     iterations=    10 aa     0.587516        -2.59344        0.862613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64682090     iterations=    11 aa     0.612350        -2.59192        0.868421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17609417     iterations=    11 aa      1.84966         2.38533        0.991526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64682090     iterations=     9 aa      1.85844        -2.24406         1.08507    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00911343     iterations=    10 aa    -0.904522        0.429486        0.594780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64682090     iterations=    13 aa    -0.391466        0.849563         2.39233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94657627     iterations=     8 aa      1.32987         1.97678       -0.393764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26350733     iterations=    14 aa      1.78607        0.662016        0.570967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39254482     iterations=     7 aa     0.587436         1.92343         1.90158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39551453     iterations=    18 aa    -0.815940       -0.906714         2.13101    
guidesymopt> BEST orientation guidesym value     -21.00911343     for aa      2.143114822       -0.5641855303        0.5808487573     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9101727     RMS=    0.6853904339E-02
guidesymcheck> mean and sd:         0.4267134843        0.3405924125 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4580434871        0.4153981940 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.8711851201        2.5811211197       -3.2008164476
      54        1.9548997236        2.6048823075       -3.6462288079
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51724 E=     -120.1540333437 steps=   99 RMS= 0.66058E-02                               t=     3127.4
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51725 E=     -119.9125193679 steps=   79 RMS= 0.71097E-02                               t=     3127.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51726 E=    -119.911411253445     steps=   89 RMS= 0.71294E-02 Markov E=    -120.910172704275     t=     3127.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51727 E=    -119.946246091666     steps=   99 RMS= 0.62890E-02 Markov E=    -120.910172704275     t=     3127.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51728 E=    -119.419871818833     steps=   72 RMS= 0.66259E-02 Markov E=    -120.910172704275     t=     3127.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51729 E=    -119.203083472703     steps=   85 RMS= 0.79324E-02 Markov E=    -120.910172704275     t=     3127.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51730 E=    -119.773412827677     steps=  109 RMS= 0.65920E-02 Markov E=    -120.910172704275     t=     3127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51731 E=    -119.526680261606     steps=   90 RMS= 0.57474E-02 Markov E=    -120.910172704275     t=     3127.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51732 E=    -120.908805061628     steps=   87 RMS= 0.63980E-02 Markov E=    -120.910172704275     t=     3127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51733 E=    -119.233676973357     steps=  141 RMS= 0.60571E-02 Markov E=    -120.908805061628     t=     3127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51734 E=    -119.253877983203     steps=   76 RMS= 0.51106E-02 Markov E=    -120.908805061628     t=     3128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51735 E=    -120.249704396230     steps=  128 RMS= 0.63328E-02 Markov E=    -120.908805061628     t=     3128.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51736 E=    -120.844287181052     steps=   82 RMS= 0.67112E-02 Markov E=    -120.908805061628     t=     3128.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51737 E=    -120.071211038946     steps=  132 RMS= 0.51852E-02 Markov E=    -120.908805061628     t=     3128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51738 E=    -120.909443443455     steps=   87 RMS= 0.53421E-02 Markov E=    -120.908805061628     t=     3128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51739 E=    -118.725545275769     steps=   75 RMS= 0.70686E-02 Markov E=    -120.909443443455     t=     3128.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51740 E=    -120.109042395237     steps=  114 RMS= 0.60506E-02 Markov E=    -120.909443443455     t=     3128.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51741 E=    -120.989989640992     steps=  114 RMS= 0.63702E-02 Markov E=    -120.909443443455     t=     3128.4
guidesymopt> initial guidesym value for identity orientation=    -20.29413677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81496681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83575320     iterations=    13 aa     -1.60286        -1.06970       -0.349375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72731370     iterations=    10 aa     0.799089E-01    0.940573        0.959412    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38054650     iterations=    10 aa      1.31441       -0.526560       -0.601535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39886406     iterations=     9 aa      1.48930        -1.63982         1.09426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52182887     iterations=     9 aa    -0.476932       -0.544204       -0.566638E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28463663     iterations=    12 aa     -1.38874       -0.241988        -2.56873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38054650     iterations=     9 aa     0.110588         2.43701        -2.03230    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83575320     iterations=    10 aa      2.14204        -1.56855         1.86788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49422396     iterations=    20 aa    -0.220007       -0.214798        -1.29504    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83575320     iterations=    12 aa      1.41572       -0.909740        -2.35474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31944842     iterations=    10 aa      1.64677       -0.824451         2.31009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72731370     iterations=    10 aa     0.341780E-01    0.951358         1.04954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26640398     iterations=     8 aa    -0.947164        -1.17585         1.62033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81496681     iterations=    10 aa    -0.955688         2.03948       -0.524677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81496681     iterations=     9 aa     0.987949       -0.795478E-01     1.06234    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94841825     iterations=    11 aa     -1.16505       -0.461899         2.01135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72731370     iterations=    28 aa      1.00016        -1.42672        -3.35751    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94841825     iterations=    17 aa      2.28323        0.407773         1.04000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37691571     iterations=    17 aa      1.13941        -1.21340        0.798453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38054650     iterations=     7 aa      1.38652       -0.990558E-01   -0.869856E-01
guidesymopt> BEST orientation guidesym value     -20.94841825     for aa     -1.165052321       -0.4618988799         2.011350142     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9899896     RMS=    0.6370169342E-02
guidesymcheck> mean and sd:         0.4503016043        0.4172164522 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.8078662250        1.8078662250       -3.7883797571
      37        2.3725744148        2.3725744148       -3.5259423365
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51742 E=     -119.6256066444 steps=   58 RMS= 0.64231E-02                               t=     3128.5
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51743 E=     -119.6465847068 steps=   62 RMS= 0.71469E-02                               t=     3128.5
guidesymcheck> mean and sd:         0.4386796010        0.3958131313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.2455335259        3.3575847671       -2.9512442456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51744 E=    -119.014965597336     steps=   97 RMS= 0.51030E-02 Markov E=    -120.989989640992     t=     3128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51745 E=    -119.984390073283     steps=   89 RMS= 0.65447E-02 Markov E=    -120.989989640992     t=     3128.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51746 E=    -118.727797457480     steps=   81 RMS= 0.71540E-02 Markov E=    -120.989989640992     t=     3128.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51747 E=    -120.431119494885     steps=  121 RMS= 0.72013E-02 Markov E=    -120.989989640992     t=     3128.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51748 E=    -120.936653741290     steps=   55 RMS= 0.63611E-02 Markov E=    -120.989989640992     t=     3128.8
guidesymopt> initial guidesym value for identity orientation=    -20.33458861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80809244    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89215849     iterations=    14 aa    -0.203008        -1.24927        -2.11748    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11729433     iterations=     7 aa     -1.07828        0.128590         1.10818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76735753     iterations=    12 aa     0.182385E-01    0.937436         1.18075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76735753     iterations=     9 aa     0.531951        -2.37572        0.878027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54530599     iterations=    18 aa     -1.14372       -0.262770       -0.982012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89215849     iterations=    21 aa    -0.790033         2.08721       -0.757026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18197066     iterations=    13 aa    -0.684387       -0.540852         2.54603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89215849     iterations=    16 aa      1.08177        0.340001         1.54445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89215849     iterations=    22 aa     0.601383       -0.844314       -0.734493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27973107     iterations=    12 aa     0.485110        0.291150         1.06230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35278794     iterations=    31 aa     0.739384         1.77494         1.11503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76735753     iterations=    18 aa    -0.249290        0.972115         1.67715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89215849     iterations=    16 aa      1.08182        0.338628         1.54238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89215849     iterations=    13 aa     -1.99817        0.762150        0.217231    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11729433     iterations=    18 aa     -1.05691        0.191072         1.00003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61272825     iterations=     9 aa      1.02821         2.84584        0.156570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76735753     iterations=    10 aa    -0.913787        -2.08337        0.254466    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11729433     iterations=     6 aa    -0.256964        -2.31759        -1.06753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61272825     iterations=     7 aa      2.63658         1.40903        0.295706E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44651280     iterations=     9 aa     0.246902         2.85729        0.763777E-01
guidesymopt> BEST orientation guidesym value     -21.11729433     for aa    -0.2569641822        -2.317588820        -1.067530306     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9366537     RMS=    0.6361098871E-02
guidesymcheck> mean and sd:         0.4240250150        0.3809043236 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8636248656        1.8636248656       -2.7995723815
guidesymcheck> mean and sd:         0.4532527008        0.4395370842 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.8960923510        2.6888133191       -3.7891963367
      37        2.2827075647        3.5319517907       -3.6077487315
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51749 E=     -120.6306526076 steps=   65 RMS= 0.60557E-02                               t=     3128.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51750 E=     -120.1678253408 steps=   78 RMS= 0.78442E-02                               t=     3128.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51751 E=    -120.392864724664     steps=   98 RMS= 0.61997E-02 Markov E=    -120.936653741290     t=     3129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51752 E=    -119.688648028590     steps=  100 RMS= 0.74181E-02 Markov E=    -120.936653741290     t=     3129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51753 E=    -120.608614520831     steps=   81 RMS= 0.72369E-02 Markov E=    -120.936653741290     t=     3129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51754 E=    -120.413131255227     steps=   68 RMS= 0.76694E-02 Markov E=    -120.936653741290     t=     3129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51755 E=    -119.224610370462     steps=  122 RMS= 0.79456E-02 Markov E=    -120.936653741290     t=     3129.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51756 E=    -120.958167228563     steps=   70 RMS= 0.69053E-02 Markov E=    -120.936653741290     t=     3129.2
guidesymopt> initial guidesym value for identity orientation=    -20.34764467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76513988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33541889     iterations=    16 aa     -1.28744        0.936894        -1.46948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33541889     iterations=    13 aa    -0.452994        -1.57666         1.63003    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81217786     iterations=    14 aa     -2.32103       -0.947043         1.09204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18643957     iterations=    14 aa      2.34238        -1.04573        0.116778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24617833     iterations=     8 aa      1.45456         1.69833        -1.64357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75746724     iterations=    10 aa     0.302557        0.839709        0.539875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48476082     iterations=    15 aa     -1.10248        0.193746        -1.73050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76513988     iterations=    13 aa      1.42449       -0.512401        -2.01649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76513988     iterations=    13 aa      1.32287        0.114379        -1.31016    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85008922     iterations=    13 aa      1.00701        0.781644         2.16262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64546162     iterations=     7 aa     -2.45911         1.65861         1.13317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75746724     iterations=     9 aa     0.155280        0.898093        0.864950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48836445     iterations=    10 aa     0.433781        -1.72308       -0.105158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22306248     iterations=     7 aa     -1.60449         1.60835        0.789971    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09476249     iterations=    10 aa     0.938216         1.17613        -2.66199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37004299     iterations=    10 aa     -2.04513       -0.256278         2.17342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85008922     iterations=    16 aa     0.904608         1.06635         2.50654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23951735     iterations=    15 aa     -2.14244        -1.60981        -1.05379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62699217     iterations=    14 aa      2.93178        0.555799       -0.447042E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33541889     iterations=    20 aa    -0.660207         1.86805        -2.31641    
guidesymopt> BEST orientation guidesym value     -21.09476249     for aa     0.9382162296         1.176125263        -2.661992312     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9581672     RMS=    0.6905272507E-02
guidesymcheck> mean and sd:         0.4568320426        0.4263314398 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.7588112709        1.7588112709       -3.7611706231
      37        2.1487885388        2.1487885388       -3.6051513420
guidesymcheck> suggest replacing atom       37 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51757 E=     -120.6304915512 steps=   62 RMS= 0.67434E-02                               t=     3129.3
guidesymcheck> suggest replacing atom       54 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51758 E=     -120.6232329258 steps=   92 RMS= 0.52753E-02                               t=     3129.3
guidesymcheck> mean and sd:         0.4338561205        0.3882818929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8255694704        2.9494560103       -3.1717525482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51759 E=    -120.385134430329     steps=   89 RMS= 0.67197E-02 Markov E=    -120.958167228563     t=     3129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51760 E=    -120.148837800447     steps=   93 RMS= 0.76365E-02 Markov E=    -120.958167228563     t=     3129.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51761 E=    -119.105081616434     steps=   94 RMS= 0.74198E-02 Markov E=    -120.958167228563     t=     3129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51762 E=    -119.813879381365     steps=  120 RMS= 0.54001E-02 Markov E=    -120.958167228563     t=     3129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51763 E=    -120.956623760693     steps=   70 RMS= 0.74941E-02 Markov E=    -120.958167228563     t=     3129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51764 E=    -121.021224871378     steps=   67 RMS= 0.70264E-02 Markov E=    -120.956623760693     t=     3129.6
guidesymopt> initial guidesym value for identity orientation=    -20.43995825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95459375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60594786     iterations=    12 aa      3.00266       -0.146933       -0.988502E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74822537     iterations=    13 aa     0.355633       -0.813679         1.95101    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95459375     iterations=    13 aa     0.972518        0.558120E-02     1.17735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31200430     iterations=    13 aa     -2.17896        -1.53110        0.417538    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60594786     iterations=    10 aa      2.87710       -0.938172       -0.149356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39942949     iterations=     8 aa    -0.135604E-01     1.58208        -1.82930    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95459375     iterations=     9 aa    -0.946150         2.08432       -0.552646    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55128669     iterations=    21 aa     0.576355         2.34569        0.710698    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95459375     iterations=     9 aa     0.886296       -0.274409        0.612552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74822537     iterations=     8 aa    -0.805218       -0.151440        -1.45412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41999710     iterations=     9 aa     -2.77283        0.869720       -0.341014    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95459375     iterations=    18 aa     0.780026         2.47320        -1.20561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60594786     iterations=    19 aa    -0.152019       -0.754069E-02   -0.714259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11916964     iterations=    10 aa     -1.72853       -0.648873        -2.57407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35924180     iterations=     9 aa     -1.53255        0.372546       -0.327482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41999710     iterations=    19 aa     0.339073       -0.596857E-01    -1.37288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39942949     iterations=    12 aa      1.50271        -1.04442       -0.214857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43839370     iterations=     9 aa     0.934785         1.36917        -1.25579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84255229     iterations=    15 aa    -0.884157         3.36910        -1.26443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93628078     iterations=     6 aa     0.168824         1.29427         1.01661    
guidesymopt> BEST orientation guidesym value     -20.95459375     for aa     0.9725184732        0.5581199057E-02     1.177351504     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0212249     RMS=    0.7026413018E-02
guidesymcheck> mean and sd:         0.4698800427        0.3566329355 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.6810066550        1.6810066550       -3.5755321263
guidesymcheck> mean and sd:         0.4363102443        0.2885526888 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51765 E=    -120.959923297865     steps=   94 RMS= 0.69182E-02 Markov E=    -121.021224871378     t=     3129.7
guidesymopt> initial guidesym value for identity orientation=    -20.39337155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46272133    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58110002     iterations=     9 aa      2.24469        -1.37029        -1.35777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46272133     iterations=     7 aa      1.66344        -2.66515       -0.105606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30659279     iterations=    11 aa    -0.877551        0.244265         1.71760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56590545     iterations=    14 aa      1.41415         1.61247       -0.189819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09897214     iterations=    11 aa    -0.486140       -0.584254        -1.33872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51284493     iterations=    10 aa     0.339461         1.21877        0.779818    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43403360     iterations=    10 aa      2.98806        0.769623        0.294851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22151827     iterations=    10 aa     0.315666       -0.270036E-01    -1.49503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18144467     iterations=    11 aa    -0.557053         1.87543        -2.15613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53120126     iterations=     8 aa     -1.31294        0.120725        -1.56235    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58110002     iterations=    13 aa     -1.09126        0.443671E-01    -1.58202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48060069     iterations=     8 aa     -1.94371       -0.815533       -0.508919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53894087     iterations=    18 aa    -0.459187        0.990350         1.98079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53894087     iterations=    16 aa      1.11037       -0.689809        -2.68253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07415794     iterations=     6 aa     0.455069        -1.68160        -2.12379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38079614     iterations=     9 aa    -0.532326         1.13335         1.03107    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74381822     iterations=    10 aa    -0.182657         2.39388       -0.940620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56590545     iterations=    11 aa     -1.11229       -0.175733        -1.55192    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87784542     iterations=    14 aa      1.75764        -1.21079        0.150890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46272133     iterations=     8 aa    -0.184656E-01   -0.712723E-01     1.46307    
guidesymopt> BEST orientation guidesym value     -20.87784542     for aa      1.757641110        -1.210792035        0.1508899785     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9599233     RMS=    0.6918196294E-02
guidesymcheck> mean and sd:         0.4472231405        0.3425210876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5045609597        1.5045609597       -3.6473432769
guidesymcheck> mean and sd:         0.4251276996        0.3052376678 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51766 E=    -120.106514318577     steps=   60 RMS= 0.74077E-02 Markov E=    -120.959923297865     t=     3129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51767 E=    -120.091307007340     steps=   74 RMS= 0.65494E-02 Markov E=    -120.959923297865     t=     3129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51768 E=    -119.778111125422     steps=  115 RMS= 0.49993E-02 Markov E=    -120.959923297865     t=     3129.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51769 E=    -120.988175085528     steps=   70 RMS= 0.71956E-02 Markov E=    -120.959923297865     t=     3129.9
guidesymopt> initial guidesym value for identity orientation=    -20.44988848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61416594    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72821210     iterations=    18 aa     0.206127       -0.977258        -1.37608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15703839     iterations=    12 aa      1.81421        0.517133         1.54718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38893948     iterations=     9 aa    -0.424514        -1.83794       -0.666744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30647034     iterations=    11 aa    -0.154619       -0.275598       -0.493062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47717045     iterations=    11 aa    -0.148035       -0.846516         1.43390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52111835     iterations=     9 aa     0.671921E-01    -1.19446         2.08405    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72821210     iterations=    16 aa     0.799104E-02    -1.05557        -1.73932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61416594     iterations=    23 aa      1.11717       -0.973288         2.83443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52111835     iterations=    14 aa      1.74489         1.31067        0.191614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25970419     iterations=     7 aa      2.37419        -1.79116       -0.535851    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72821210     iterations=    19 aa     0.950795       -0.891553E-01    0.972830    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88274109     iterations=     8 aa    -0.873817        -2.32428        -1.26944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28435334     iterations=    13 aa      1.58657        0.647345        0.465427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47717045     iterations=     8 aa      2.06826        -1.84079        -1.11832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15703839     iterations=     8 aa      1.74090         1.15657         1.93375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59486838     iterations=     9 aa    -0.565224       -0.600125       -0.462021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60991064     iterations=    11 aa     -1.36208        -1.34423       -0.880883E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28435334     iterations=    14 aa    -0.862265        -1.40405         1.50696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61416594     iterations=    11 aa    -0.646831       -0.713363        0.224228E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52111835     iterations=    12 aa      1.84329         1.15935        0.974692E-01
guidesymopt> BEST orientation guidesym value     -20.88274109     for aa    -0.8738167380        -2.324275204        -1.269439572     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9881751     RMS=    0.7195561595E-02
guidesymcheck> mean and sd:         0.4487691233        0.3394555666 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.6509426221        1.6509426221       -3.6591120399
guidesymcheck> mean and sd:         0.4381661356        0.3103816615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51770 E=    -120.001864123551     steps=  148 RMS= 0.56884E-02 Markov E=    -120.988175085528     t=     3130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51771 E=    -119.590160079488     steps=  133 RMS= 0.60036E-02 Markov E=    -120.988175085528     t=     3130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51772 E=    -119.855445263391     steps=  116 RMS= 0.75340E-02 Markov E=    -120.988175085528     t=     3130.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51773 E=    -119.406508439900     steps=  201 RMS= 0.70301E-02 Markov E=    -120.988175085528     t=     3130.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51774 E=    -120.408972476960     steps=   85 RMS= 0.69640E-02 Markov E=    -120.988175085528     t=     3130.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51775 E=    -120.666167143884     steps=   91 RMS= 0.52817E-02 Markov E=    -120.988175085528     t=     3130.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51776 E=    -120.988607135041     steps=   69 RMS= 0.57909E-02 Markov E=    -120.988175085528     t=     3130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51777 E=    -120.325588557721     steps=   73 RMS= 0.60034E-02 Markov E=    -120.988607135041     t=     3130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51778 E=    -120.533558185640     steps=   65 RMS= 0.68240E-02 Markov E=    -120.988607135041     t=     3130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51779 E=    -120.753539655183     steps=   76 RMS= 0.66314E-02 Markov E=    -120.988607135041     t=     3130.6
guidesymopt> initial guidesym value for identity orientation=    -20.12985176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20390560    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27170356     iterations=    11 aa    -0.897907        0.574880        -1.95825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06441185     iterations=    14 aa     -2.70658        0.435835       -0.495482    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43854964     iterations=    14 aa    -0.762797         2.29524         1.11094    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88277254     iterations=     7 aa     0.489958         1.20455        -2.19233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87379782     iterations=    16 aa     -1.09968        -2.18894        0.912442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09737685     iterations=     6 aa     -1.36091       -0.382146         1.23033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06038985     iterations=     9 aa     -1.82573       -0.163261E-01   -0.352141E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43835650     iterations=    20 aa     0.445820        -2.32610        0.819938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30420593     iterations=     7 aa    -0.793114E-01    0.191550       -0.261608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43854964     iterations=     9 aa      2.34033       -0.520248E-01   -0.955326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59939417     iterations=     9 aa     0.506044         2.46737        -1.12874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43854964     iterations=    21 aa     -1.60968         2.07436         1.37251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30420593     iterations=     8 aa     0.621349E-01    0.221736        -1.58788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16149331     iterations=     8 aa      1.58221         1.05318        -1.71752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06690646     iterations=     7 aa    -0.641030        -1.83727       -0.807810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27376562     iterations=    11 aa    -0.662102         1.33583         1.91229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90735913     iterations=    16 aa     -1.42760        -1.05783        -2.31039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59939417     iterations=    13 aa     -2.33825       -0.400623        0.854066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06690646     iterations=     8 aa    -0.852759         1.00281        0.766689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28001020     iterations=    12 aa    -0.392476         1.23529         1.55359    
guidesymopt> BEST orientation guidesym value     -20.88277254     for aa     0.4899583130         1.204546314        -2.192333029     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7535397     RMS=    0.6631447354E-02
guidesymcheck> mean and sd:         0.4289796680        0.3455100620 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.5651215643        1.5651215643       -3.6970086674
      24        1.6858954880        1.6858954880       -3.8076761677
guidesymcheck> suggest replacing atom       24 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51780 E=     -120.0923046146 steps=  112 RMS= 0.47259E-02                               t=     3130.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51781 E=     -119.6308201668 steps=   62 RMS= 0.63353E-02                               t=     3130.7
guidesymcheck> mean and sd:         0.4278528638        0.3530057177 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.6197851519        2.0695609516       -3.6927997578
      11        1.7339433696        1.9783554486       -3.1673133262
guidesymcheck> suggest replacing atom       11 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51782 E=     -119.7485979216 steps=   66 RMS= 0.55670E-02                               t=     3130.8
guidesymcheck> suggest replacing atom       40 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51783 E=     -119.8692835250 steps=  111 RMS= 0.68449E-02                               t=     3130.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51784 E=    -119.554647446922     steps=   82 RMS= 0.79563E-02 Markov E=    -120.753539655183     t=     3130.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51785 E=    -120.750271545301     steps=   86 RMS= 0.56406E-02 Markov E=    -120.753539655183     t=     3130.9
guidesymopt> initial guidesym value for identity orientation=    -20.13346701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51995735    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18295614     iterations=    15 aa    -0.115593         1.55276       -0.158183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26918956     iterations=    16 aa     0.406312         2.38262        0.959889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18295614     iterations=    11 aa     -2.01876       -0.637125        -2.06564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06089455     iterations=     7 aa    -0.652176        0.687948         1.91490    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51995735     iterations=     9 aa     -2.01298        -1.74468         1.29330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22056237     iterations=     9 aa     0.637191         1.79247        0.670162E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09309036     iterations=    16 aa     0.120039       -0.987517       -0.427569    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51995735     iterations=     9 aa     -2.15416        -1.41793         1.20708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17891926     iterations=    14 aa     0.659273       -0.803644         2.39819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32707474     iterations=    10 aa     -1.94437         1.69808        -1.82901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32783898     iterations=    22 aa    -0.314858E-01    0.215836       -0.864833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32783898     iterations=    22 aa    -0.328064        -2.95373       -0.200550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19871326     iterations=     9 aa     -3.10972        0.874602        0.628236E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14003758     iterations=     9 aa     -1.76739       -0.442045        0.338992    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86220104     iterations=    13 aa     -1.09248        0.477425E-01     1.22389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51995735     iterations=    15 aa    -0.119389        -1.08546        -1.88577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96429107     iterations=     7 aa    -0.945961         1.53506        -2.17952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39994144     iterations=     9 aa    -0.732467        0.899678         2.38632    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86220104     iterations=    12 aa    -0.423741        0.959470       -0.794169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11622874     iterations=     7 aa      2.84670        0.958464E-01   -0.272434    
guidesymopt> BEST orientation guidesym value     -20.86220104     for aa    -0.4237409020        0.9594703937       -0.7941686727     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7502715     RMS=    0.5640620968E-02
guidesymcheck> mean and sd:         0.4653976970        0.4380880447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.6156014443        2.6156014443       -3.6883767104
guidesymcheck> mean and sd:         0.4294930184        0.3464989307 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.4859083862        1.8560628242       -3.0442395159
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51786 E=    -120.620396546008     steps=  120 RMS= 0.55699E-02 Markov E=    -120.750271545301     t=     3131.0
guidesymopt> initial guidesym value for identity orientation=    -20.08543097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64572063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97316387     iterations=     9 aa      1.57745         2.41523         1.62381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22687599     iterations=    17 aa    -0.144397       -0.104993        -2.71284    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44512693     iterations=     9 aa     -2.10075        0.836168        -1.48388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34834379     iterations=     7 aa      1.15381        -1.23534         2.54473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37250305     iterations=    14 aa     0.700022        0.426279       -0.730692    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41638185     iterations=    10 aa    -0.285690       -0.857131E-02     2.09273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17531700     iterations=     7 aa      2.11674        0.226979        -1.39694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98026598     iterations=     9 aa     0.461946        -1.09430        -2.69980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44512693     iterations=    12 aa     0.601127         1.08979        0.450850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37250305     iterations=     9 aa    -0.274293        -2.38441        0.506733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20893421     iterations=    10 aa     -1.07483         1.77305        -1.37271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20893421     iterations=     8 aa     0.658094        -1.46571        -1.87975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89616584     iterations=    10 aa    -0.830391        -1.29298         1.44095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64572063     iterations=     8 aa     -1.27702         1.88911       -0.347535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43979616     iterations=    14 aa      2.35438       -0.421399       -0.693484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86678988     iterations=    12 aa      2.17097        0.848289        -1.98091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13510686     iterations=    16 aa     -1.05580       -0.343865        -1.48180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20893421     iterations=    12 aa     0.784567        -1.33623        -1.71211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43979616     iterations=    12 aa    -0.796998E-01   -0.996175         1.81936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05051083     iterations=    12 aa      1.16852       -0.102732         2.15104    
guidesymopt> BEST orientation guidesym value     -20.97316387     for aa      1.577454644         2.415230592         1.623807594     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6203965     RMS=    0.5569927871E-02
guidesymcheck> mean and sd:         0.4044729910        0.3240745887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.4549247903        1.4549247903       -2.9484478570
guidesymcheck> mean and sd:         0.4415098884        0.4015186783 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.7168287106        1.9170251548       -3.6148316371
      37        1.9476660551        2.5109127661       -3.6775598182
guidesymcheck> suggest replacing atom       37 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51787 E=     -118.8815883571 steps=   51 RMS= 0.61679E-02                               t=     3131.1
guidesymcheck> suggest replacing atom       48 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51788 E=     -119.9135645249 steps=   61 RMS= 0.46509E-02                               t=     3131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51789 E=    -120.486414304341     steps=   56 RMS= 0.66869E-02 Markov E=    -120.620396546008     t=     3131.1
guidesymopt> initial guidesym value for identity orientation=    -20.32888435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63260490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54184959     iterations=     9 aa    -0.390103       -0.850134         1.07339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41839170     iterations=    12 aa     -2.31650       -0.658040        -1.35558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25054356     iterations=     8 aa      1.26506       -0.502574       -0.464981    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63260490     iterations=    15 aa     -1.62452        -2.58147       -0.249842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25054356     iterations=     8 aa      1.34857        0.103363        0.301667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41839170     iterations=     8 aa      1.48840        0.107047        -2.43536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49183254     iterations=     8 aa     0.951676        0.318093        -2.64967    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63260490     iterations=    18 aa    -0.957704E-01    0.155373        0.107858E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63260490     iterations=    19 aa      1.15525        -2.72608       -0.394563E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86107240     iterations=    11 aa     0.142267E-01     2.47934       -0.951803    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86107240     iterations=    12 aa      2.31908         1.98832        -1.38088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29647383     iterations=    15 aa    -0.740005        -1.97738         1.55706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34306431     iterations=    11 aa     -1.03882         2.38962        0.777325    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19882942     iterations=    12 aa    -0.491103        0.203578        0.510439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41739978     iterations=    15 aa    -0.359087         2.25953         1.15289    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27100407     iterations=    20 aa     0.972562         3.03890         1.57245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42866620     iterations=    13 aa     0.570557        -1.35082         2.04178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69609034     iterations=     9 aa     -1.78179        -1.54127       -0.196921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21409613     iterations=     6 aa     0.514674       -0.338788        0.933653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86107240     iterations=    11 aa     0.936744        0.560097E-01     1.24924    
guidesymopt> BEST orientation guidesym value     -21.27100407     for aa     0.9725623909         3.038902218         1.572446996     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4864143     RMS=    0.6686891639E-02
guidesymcheck> mean and sd:         0.3911643791        0.3142173273 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.4342298503        1.4342298503       -3.1358774741
guidesymcheck> mean and sd:         0.3796204195        0.2948132564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4185855830        2.4322063687       -3.6161911368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51790 E=    -120.710569071501     steps=  117 RMS= 0.78895E-02 Markov E=    -120.486414304341     t=     3131.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.23813446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51414589    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69334874     iterations=     8 aa     0.382872        -2.10831         1.20550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30581838     iterations=    12 aa      3.16401       -0.803000E-02   -0.288245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56070962     iterations=    10 aa    -0.562769         2.32389       -0.487003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47236879     iterations=    13 aa     -2.40946        0.856806       -0.970304    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09043116     iterations=    11 aa     -1.04692        0.102583         1.19958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41657890     iterations=     9 aa     0.870168       -0.694336         1.17543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51414589     iterations=     9 aa      3.03932       -0.165085        0.167246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50185141     iterations=    14 aa      2.48577        -1.60943         1.23711    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09043116     iterations=     7 aa    -0.958570        0.323338        0.786003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55723444     iterations=     8 aa    -0.866931        0.153355         2.02579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41657890     iterations=     8 aa     0.402019       -0.965278        0.269309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49615514     iterations=    12 aa    -0.270303       -0.906811         1.18369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50185141     iterations=    17 aa    -0.807392        0.800566         2.69210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24648413     iterations=    13 aa     0.112603        0.271577         1.11136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13419985     iterations=     6 aa    -0.436717        0.511290E-01    -1.30053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24619246     iterations=     8 aa    -0.123217        -2.31046         1.85070    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09043116     iterations=    14 aa     -1.48358        -2.19017        -1.39819    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69334874     iterations=    11 aa    -0.854128         1.34980         2.23151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49615514     iterations=    12 aa      1.85901         1.27627       -0.461080E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29328860     iterations=     8 aa    -0.543690         2.73586        0.109500    
guidesymopt> BEST orientation guidesym value     -21.09043116     for aa     -1.483578807        -2.190173935        -1.398193274     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7105691     RMS=    0.7889487916E-02
guidesymcheck> mean and sd:         0.3831381343        0.2719539999 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3877093212        0.2795831284 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51791 E=    -119.725648844239     steps=  100 RMS= 0.74993E-02 Markov E=    -120.710569071501     t=     3131.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51792 E=    -119.810315795608     steps=  114 RMS= 0.79099E-02 Markov E=    -120.710569071501     t=     3131.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51793 E=    -119.947301897867     steps=  134 RMS= 0.73787E-02 Markov E=    -120.710569071501     t=     3131.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51794 E=    -119.606504219028     steps=  150 RMS= 0.69253E-02 Markov E=    -120.710569071501     t=     3131.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51795 E=    -119.171423401632     steps=   98 RMS= 0.62686E-02 Markov E=    -120.710569071501     t=     3131.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51796 E=    -120.377905646259     steps=   65 RMS= 0.75701E-02 Markov E=    -120.710569071501     t=     3131.6
guidesymopt> initial guidesym value for identity orientation=    -20.20407021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56657180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23224078     iterations=    10 aa    -0.250386       -0.318085        -1.59599    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04575080     iterations=    12 aa      2.17319         1.44031         1.36542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59985661     iterations=    23 aa     0.765900        -1.01809         2.90077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35408368     iterations=     8 aa     -1.16616        -1.64049         1.22745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59985661     iterations=    16 aa      2.32796        -1.08081       -0.986059    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04575080     iterations=    14 aa     -1.92827        -1.98426        -1.48207    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25341870     iterations=    13 aa     0.870197E-01    -1.48767        0.190703    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04575080     iterations=    13 aa    -0.671443        -2.33828        -1.14707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59985661     iterations=    13 aa      2.29918        0.495515       -0.419427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21188842     iterations=    13 aa     -1.12584        0.619088         1.38240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04152558     iterations=    11 aa     -1.41040       -0.572059         1.07484    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59985661     iterations=    17 aa    -0.179910       -0.885985         1.38817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44172852     iterations=     9 aa     0.922571       -0.151506        -1.97556    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04575080     iterations=    13 aa     0.288473        -2.24267       -0.751013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21203461     iterations=     7 aa    -0.718827       -0.209548        -3.09730    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04575080     iterations=     9 aa     -1.09801       -0.803061         2.50499    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15318093     iterations=    15 aa     0.841516E-01     1.13166       -0.767546E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03651671     iterations=    11 aa    -0.484955         1.88828        -1.02574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42590811     iterations=    16 aa    -0.955420         1.90906        0.282397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44206842     iterations=    22 aa    -0.970875       -0.157002E-02     2.35213    
guidesymopt> BEST orientation guidesym value     -21.04575080     for aa    -0.6714429720        -2.338279602        -1.147066434     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3779056     RMS=    0.7570133424E-02
guidesymcheck> mean and sd:         0.4160532894        0.3702843590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.1394167867        2.1394167867       -3.2807458446
guidesymcheck> mean and sd:         0.4187707494        0.3644195933 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.6247483378        2.0031200742       -3.4519217798
      33        1.8500286709        3.9894454576       -3.2807458446
guidesymcheck> suggest replacing atom       33 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51797 E=     -120.3765759401 steps=   31 RMS= 0.75337E-02                               t=     3131.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51798 E=     -119.3728309048 steps=   92 RMS= 0.70335E-02                               t=     3131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51799 E=    -118.374123813209     steps=   75 RMS= 0.70383E-02 Markov E=    -120.377905646259     t=     3131.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51800 E=    -118.727592853335     steps=  133 RMS= 0.70269E-02 Markov E=    -120.377905646259     t=     3131.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51801 E=    -120.167689954434     steps=   87 RMS= 0.76783E-02 Markov E=    -120.377905646259     t=     3131.9
guidesymopt> initial guidesym value for identity orientation=    -19.97165863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59213836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17286679     iterations=    20 aa    -0.180294       -0.383767E-01    0.665249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43559647     iterations=    10 aa     -2.11627       -0.195865E-02    -1.06985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22340744     iterations=     6 aa     0.111238        0.226793        0.683166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45121118     iterations=    12 aa    -0.992275        -2.98534         1.27904    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91224188     iterations=    15 aa    -0.213195         1.04562        -1.09928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07169796     iterations=    10 aa      1.09726         1.11312        -1.40970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59213836     iterations=    15 aa      2.40527       -0.426621       -0.780179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13449175     iterations=    18 aa     0.484578E-01   -0.171101        0.956851E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22340744     iterations=    10 aa    -0.112903        0.292996         2.31974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16805639     iterations=    10 aa      1.36814        0.581555        0.493723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59213836     iterations=    13 aa     0.756654         2.26526        0.624764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59213836     iterations=     9 aa      1.85826         1.35895        0.962131E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18677673     iterations=     9 aa     0.221047        -1.49356        0.674647E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48762807     iterations=    13 aa     -2.48040        -1.19515         1.08312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16805639     iterations=    34 aa     0.327700         1.84196         1.99779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43559647     iterations=    10 aa      1.38595       -0.767034        -2.27170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48762807     iterations=     9 aa     -1.77995         1.57379        0.146215    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91224188     iterations=    16 aa      1.15594        -1.80856       -0.277414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07169796     iterations=     9 aa     -2.20557       -0.523925        -1.89314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18677673     iterations=     7 aa     -1.26688        -1.14771        -1.46744    
guidesymopt> BEST orientation guidesym value     -20.91224188     for aa    -0.2131946614         1.045624035        -1.099276450     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1676900     RMS=    0.7678267756E-02
guidesymcheck> mean and sd:         0.4214106581        0.3309788411 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4363938012        0.3472212762 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4859172276        1.8452220813       -3.2838113349
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51802 E=    -119.344893826246     steps=   66 RMS= 0.75190E-02 Markov E=    -120.167689954434     t=     3132.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51803 E=    -120.365663567140     steps=  123 RMS= 0.66702E-02 Markov E=    -120.167689954434     t=     3132.1
guidesymopt> initial guidesym value for identity orientation=    -20.10612990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36437498    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62622777     iterations=    11 aa      1.38691       -0.283505        -1.88107    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66877460     iterations=    12 aa      1.29457         2.33639       -0.936133    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66877460     iterations=     6 aa     0.928730        0.583130         2.82179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58594667     iterations=    14 aa      1.51707         2.44500        -1.27480    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66877460     iterations=     9 aa    -0.527129       -0.786907        -2.28638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21473069     iterations=    12 aa     -1.33547       -0.118844        -2.01696    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67525168     iterations=    18 aa    -0.864523       -0.816786E-01    -1.30834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45019081     iterations=     8 aa    -0.447827         1.90988       -0.813860E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34727427     iterations=     8 aa    -0.957390E-01    0.823088        0.141059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18012056     iterations=    12 aa     -2.50961        -1.55099       -0.668946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20765690     iterations=     7 aa      1.47069       -0.983236         1.48250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45959250     iterations=    16 aa    -0.404978         1.23172       -0.735262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63548580     iterations=    13 aa      1.45609        -2.33080         1.10680    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67525168     iterations=    15 aa    -0.651804       -0.475011       -0.300335    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27552417     iterations=    15 aa     -1.13015       -0.779490         2.36535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14291221     iterations=    10 aa     -1.87248         2.19061       -0.553837    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27552417     iterations=    12 aa     0.651314         1.20593        -2.35924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62622777     iterations=    12 aa      1.17255        0.391842       -0.994852    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67525168     iterations=    14 aa    -0.595814         2.49486        0.926395    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27552417     iterations=     9 aa    -0.604492        0.840485       -0.389993    
guidesymopt> BEST orientation guidesym value     -21.27552417     for aa    -0.6044920242        0.8404850334       -0.3899929155     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.3656636     RMS=    0.6670243038E-02
guidesymcheck> mean and sd:         0.3818815594        0.2864848211 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4165535869        0.3551908631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51804 E=    -117.575140076073     steps=   99 RMS= 0.75803E-02 Markov E=    -120.365663567140     t=     3132.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51805 E=    -120.394960149819     steps=   99 RMS= 0.68670E-02 Markov E=    -120.365663567140     t=     3132.2
guidesymopt> initial guidesym value for identity orientation=    -20.08997515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60627323    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39671724     iterations=     9 aa    -0.886549        0.276058         1.61180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33183799     iterations=     8 aa     -1.50452        -2.86237       -0.302357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44309604     iterations=    13 aa    -0.175523        -1.19643         1.31128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29688890     iterations=    13 aa      2.47635        0.936720        -1.44634    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61935511     iterations=     9 aa     0.457105        0.642123        0.302723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27647679     iterations=    13 aa     -2.09421       -0.843827E-01     2.03398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14345989     iterations=     8 aa     0.425662        -2.13872        -1.68210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52994942     iterations=    13 aa     -1.47137        -1.55982       -0.215165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40141260     iterations=     5 aa      2.43547       -0.665675        -1.34738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52994942     iterations=    11 aa     0.485179        0.880947        0.126512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27647679     iterations=     9 aa     -1.88535        0.375752         1.74370    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24541977     iterations=     7 aa     0.201493         1.20304        -1.83370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48112275     iterations=    12 aa     -2.29574        -1.14161         1.30453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57133598     iterations=    11 aa    -0.642211       -0.376646       -0.602473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52994942     iterations=    14 aa     -1.94058        -1.02896       -0.589947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57964237     iterations=    14 aa     0.558869       -0.577355       -0.426971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97978246     iterations=     8 aa      1.95895        0.708661E-01    -1.58641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57133598     iterations=    26 aa    -0.208957         2.53637        0.705080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33183799     iterations=    10 aa    -0.188950        0.130908        -1.27622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36274353     iterations=     6 aa     0.836869E-01     1.88556         2.31465    
guidesymopt> BEST orientation guidesym value     -21.24541977     for aa     0.2014931783         1.203037508        -1.833704357     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3949601     RMS=    0.6866950869E-02
guidesymcheck> mean and sd:         0.3777968270        0.2865603655 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3848313186        0.3094168181 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51806 E=    -120.395389310695     steps=   68 RMS= 0.76041E-02 Markov E=    -120.394960149819     t=     3132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51807 E=    -119.746780387997     steps=  116 RMS= 0.78735E-02 Markov E=    -120.395389310695     t=     3132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51808 E=    -119.977710136013     steps=   82 RMS= 0.77466E-02 Markov E=    -120.395389310695     t=     3132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51809 E=    -119.435641388076     steps=  121 RMS= 0.55276E-02 Markov E=    -120.395389310695     t=     3132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51810 E=    -120.708883480158     steps=   75 RMS= 0.74531E-02 Markov E=    -120.395389310695     t=     3132.5
guidesymopt> initial guidesym value for identity orientation=    -20.16477377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53384539    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12152480     iterations=    11 aa     0.195898        -1.71929       -0.815433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47018038     iterations=     9 aa    -0.587973E-01   -0.881346        -1.60911    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22883226     iterations=    10 aa     -2.00951        -1.97158        -1.53144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47018038     iterations=    13 aa     0.886228        0.861156E-01     1.66052    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22883226     iterations=    12 aa      2.29827        0.347110        0.975686    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22883226     iterations=     9 aa     0.938812        -1.96662       -0.458847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05771106     iterations=     7 aa      1.21816        -1.39420       -0.618385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05771106     iterations=    12 aa    -0.646589        -1.93332         2.57729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39315942     iterations=     7 aa     0.865022E-01     1.21346         2.08108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46632058     iterations=     7 aa    -0.107436         2.12291       -0.828856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26908311     iterations=    11 aa      1.35537       -0.672633       -0.884297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53384539     iterations=    10 aa     -2.20952       -0.751915       -0.483301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23709338     iterations=     9 aa    -0.613581         1.87032        -2.32015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26908311     iterations=     6 aa      1.45215       -0.253595E-02   -0.140253    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22883226     iterations=     9 aa      1.36355        -1.66066       -0.180199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29820518     iterations=     7 aa    -0.952869        0.801086E-01     2.14377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19656696     iterations=    12 aa    -0.846645       -0.247155       -0.350635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42039879     iterations=    13 aa      2.27492        0.598072       -0.484696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31782338     iterations=    15 aa     0.145930        0.133993        -2.79104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23709338     iterations=    18 aa     -1.37692        0.577278        -1.06608    
guidesymopt> BEST orientation guidesym value     -21.22883226     for aa      1.363547976        -1.660661824       -0.1801991612     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7088835     RMS=    0.7453105992E-02
guidesymcheck> mean and sd:         0.3783324966        0.3285722662 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3748838468        0.3203397201 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51811 E=    -119.906905715437     steps=  100 RMS= 0.64979E-02 Markov E=    -120.708883480158     t=     3132.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51812 E=    -120.710725277933     steps=  103 RMS= 0.56576E-02 Markov E=    -120.708883480158     t=     3132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51813 E=    -120.711208892664     steps=   77 RMS= 0.59862E-02 Markov E=    -120.710725277933     t=     3132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51814 E=    -121.006310839147     steps=   83 RMS= 0.60319E-02 Markov E=    -120.711208892664     t=     3132.8
guidesymopt> initial guidesym value for identity orientation=    -19.94254536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44489358    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65329945     iterations=    18 aa      1.01529        0.609343       -0.492531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19068246     iterations=    14 aa     0.600555       -0.359574        0.685628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19068246     iterations=     7 aa    -0.771461       -0.678307        -2.87490    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12581284     iterations=     9 aa     -1.08966       -0.687264         2.27077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84837305     iterations=     5 aa     0.658459         2.39882        -1.97557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21355184     iterations=    15 aa     -1.17758        0.430284        -2.58230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19068246     iterations=    21 aa     -1.92498         1.54096        0.193433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13543880     iterations=     8 aa     0.138208         1.19905         2.01819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99343603     iterations=    13 aa     0.267060        -2.34991        -2.22564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99343603     iterations=     8 aa     -1.47522        0.565618       -0.884236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44489358     iterations=    16 aa      1.06256        0.761153         2.35978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13543880     iterations=    11 aa     -1.91358         1.41041        -1.05675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95530322     iterations=    16 aa      1.81179       -0.461358         1.75162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88602998     iterations=     9 aa    -0.589499        -1.75903        -1.43899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27690084     iterations=    14 aa    -0.903476       -0.596403       -0.714698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03414310     iterations=    11 aa     -1.18550        0.435107        -1.84549    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12581284     iterations=    18 aa      2.18829       -0.355299        0.621567    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12581284     iterations=    16 aa    -0.781035        0.612960        0.729256E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99343603     iterations=     6 aa     -1.52340        0.146395       -0.457774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44489358     iterations=    31 aa    -0.817283         2.05680       -0.564814    
guidesymopt> BEST orientation guidesym value     -21.12581284     for aa      2.188285220       -0.3552989775        0.6215667912     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0063108     RMS=    0.6031919270E-02
guidesymcheck> mean and sd:         0.4030061959        0.3775388289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3989915140        0.3585693319 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51815 E=    -121.008918837310     steps=   62 RMS= 0.59621E-02 Markov E=    -121.006310839147     t=     3132.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51816 E=    -119.212688327975     steps=  130 RMS= 0.59199E-02 Markov E=    -121.008918837310     t=     3132.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51817 E=    -119.942580349458     steps=   75 RMS= 0.64119E-02 Markov E=    -121.008918837310     t=     3133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51818 E=    -120.674711606740     steps=   87 RMS= 0.77774E-02 Markov E=    -121.008918837310     t=     3133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51819 E=    -119.038593453759     steps=   73 RMS= 0.72020E-02 Markov E=    -121.008918837310     t=     3133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51820 E=    -120.851030286947     steps=   87 RMS= 0.71603E-02 Markov E=    -121.008918837310     t=     3133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51821 E=    -120.547596417752     steps=   78 RMS= 0.62374E-02 Markov E=    -121.008918837310     t=     3133.2
guidesymopt> initial guidesym value for identity orientation=    -20.04118246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48409897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00944184     iterations=    13 aa      1.35051         1.08406        0.148059    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84626694     iterations=     9 aa      1.18516        -2.05461         1.51325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49783823     iterations=     9 aa    -0.589533       -0.562065       -0.166393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09729019     iterations=    14 aa      1.16821        -1.93246        -1.73361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01032607     iterations=    13 aa    -0.411767         1.44931        0.301710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98535288     iterations=    26 aa     -1.30277       -0.294239        0.531803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09729019     iterations=    19 aa    -0.639622        -1.33025         1.36314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32447942     iterations=    14 aa    -0.189153       -0.753874E-01     1.38584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87371299     iterations=     9 aa     0.694667E-01    0.550800         1.93735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09729019     iterations=     8 aa      1.03462         1.61490        0.972132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01032607     iterations=    10 aa     -2.07228       -0.550758        -1.96718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49783823     iterations=    13 aa      2.50688       -0.748619        -1.02402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48409897     iterations=    16 aa     0.976929       -0.248723        0.822306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49783823     iterations=    12 aa     -2.81745         1.31442         1.28543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21213192     iterations=    11 aa    -0.487669       -0.732847        -2.36498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09729019     iterations=     9 aa      1.82785       -0.367404E-01   -0.460913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98068488     iterations=     6 aa    -0.289584       -0.275328        -1.65197    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12748034     iterations=    13 aa     0.700031E-01    -2.01689       -0.485317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48409897     iterations=    15 aa     0.655582       -0.728260       -0.257774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48409897     iterations=    17 aa      2.36013         1.80507        -1.54074    
guidesymopt> BEST orientation guidesym value     -20.84626694     for aa      1.185160281        -2.054607998         1.513251692     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5475964     RMS=    0.6237364307E-02
guidesymcheck> mean and sd:         0.4086443876        0.3637630923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.1037342874        2.1037342874       -3.3800895591
guidesymcheck> mean and sd:         0.4236182776        0.3940498259 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      19        1.6116051663        3.0543722468       -3.5112834286
      48        1.7603555662        3.8640898536       -3.3800895591
      37        1.9720480409        2.8953670509       -3.7545441136
guidesymcheck> suggest replacing atom       37 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51822 E=     -120.5535479190 steps=   41 RMS= 0.77925E-02                               t=     3133.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51823 E=     -118.8429283445 steps=   89 RMS= 0.67925E-02                               t=     3133.3
guidesymcheck> new minimum improves the energy from     -120.5475964     to     -120.5535479    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51824 E=    -120.546261551362     steps=   90 RMS= 0.67857E-02 Markov E=    -120.553547918984     t=     3133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51825 E=    -119.179112414879     steps=   90 RMS= 0.70117E-02 Markov E=    -120.546261551362     t=     3133.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51826 E=    -119.206279638223     steps=  117 RMS= 0.74558E-02 Markov E=    -120.546261551362     t=     3133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51827 E=    -120.828339384444     steps=  120 RMS= 0.40884E-02 Markov E=    -120.546261551362     t=     3133.5
guidesymopt> initial guidesym value for identity orientation=    -19.97255080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76422100    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82956334     iterations=    12 aa    -0.894949        0.476187        0.380895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99045409     iterations=    13 aa      1.63946        0.625877E-01   -0.641202E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36512190     iterations=    18 aa    -0.718278       -0.473121       -0.504203    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82956334     iterations=    12 aa     0.175930        -2.27588       -0.898617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94001230     iterations=    21 aa    -0.483753        -1.48392         1.64090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76422100     iterations=    18 aa     0.836652        -2.13005         1.35967    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76422100     iterations=    24 aa      1.07489        0.511220       -0.664928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09258340     iterations=    12 aa      1.57043        -1.45458         1.48683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36512190     iterations=    15 aa     0.114842       -0.946214         1.56829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25357365     iterations=     9 aa     0.781395       -0.617882       -0.372832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88276772     iterations=    14 aa     0.425463        -3.01651        0.271777    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82956334     iterations=    10 aa    -0.171604         1.07765        -1.29950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93672415     iterations=    15 aa     -2.21243       -0.243467         2.23400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99045409     iterations=    14 aa     -1.45382        0.499329       -0.658217    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99045409     iterations=    14 aa    -0.390831E-01     2.23653         2.08254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39712440     iterations=    11 aa     0.870419       -0.501226        0.327960    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76422100     iterations=    24 aa     -2.14323        0.308801E-01    -1.04685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36512190     iterations=     7 aa    -0.535256       -0.660954        0.732382E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20503155     iterations=    14 aa     -1.83809        -2.58152       -0.232527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88300286     iterations=     7 aa     -1.33969        -1.72681        -1.96687    
guidesymopt> BEST orientation guidesym value     -20.82956334     for aa    -0.1716043738         1.077646424        -1.299499369     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8283394     RMS=    0.4088389769E-02
guidesymcheck> mean and sd:         0.4352394576        0.3678134122 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4211275554        0.3559788083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7026966358        1.8984468938       -3.7751216834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51828 E=    -120.827037951741     steps=   63 RMS= 0.68526E-02 Markov E=    -120.828339384444     t=     3133.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51829 E=    -120.659725331155     steps=   67 RMS= 0.71926E-02 Markov E=    -120.827037951741     t=     3133.7
guidesymopt> initial guidesym value for identity orientation=    -20.05748973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67475716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67475716     iterations=    12 aa      1.33134       -0.240047        -1.73092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42548032     iterations=    17 aa      1.76954         1.43647       -0.175086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42548032     iterations=    10 aa     -1.03082        0.582668        -2.49822    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26965622     iterations=    12 aa      1.14003        -1.73671         1.17450    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67475716     iterations=     8 aa    -0.447875        -1.99761        0.682284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33286394     iterations=    10 aa    -0.341298         1.30269         2.57075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42548032     iterations=    10 aa     0.399113         2.30613        0.568368    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87903719     iterations=    14 aa     -1.07205       -0.781411         2.31419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40935702     iterations=    10 aa     0.227956         2.35151        -1.08813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34193488     iterations=    13 aa      1.41700        -1.69932        0.522874E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28090118     iterations=     7 aa     0.467153E-01    0.250649        -3.04438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08922208     iterations=    22 aa     0.107586         2.31897         1.69562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03950577     iterations=    10 aa    -0.939152        -2.13106       -0.448695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10407467     iterations=     5 aa     -1.68829       -0.901296        -1.72292    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87903719     iterations=    18 aa     -1.08071        0.844518E-02     1.20223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90422230     iterations=    12 aa    -0.349150         1.54800        -1.78078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40935702     iterations=    12 aa      1.37001         2.25747        -1.44525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40266700     iterations=    12 aa    -0.226915E-01    0.897687         1.24556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67475716     iterations=    12 aa     0.172817         1.21685         1.07777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26965622     iterations=    22 aa     -1.44469        -1.30876       -0.707057    
guidesymopt> BEST orientation guidesym value     -20.87903719     for aa     -1.080706549        0.8445175400E-02     1.202234217     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6597253     RMS=    0.7192596325E-02
guidesymcheck> mean and sd:         0.4753446132        0.4337554612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9492814419        1.9492814419       -3.5304070781
guidesymcheck> mean and sd:         0.4454214937        0.3842173493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6020009419        2.2009364248       -2.9313335624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51830 E=    -119.125617650868     steps=   81 RMS= 0.63698E-02 Markov E=    -120.659725331155     t=     3133.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51831 E=    -120.641519209576     steps=   68 RMS= 0.71634E-02 Markov E=    -120.659725331155     t=     3133.8
guidesymopt> initial guidesym value for identity orientation=    -20.00932035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94226310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96924481     iterations=     7 aa      2.82396       -0.628014       -0.697799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06220445     iterations=    15 aa    -0.727244E-01    -1.11778       -0.509545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67772647     iterations=    10 aa    -0.723593        -1.21706        -2.51080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59374864     iterations=    14 aa     0.985395        0.110033        -1.61612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67772647     iterations=     8 aa    -0.869762        -1.20090        -2.65414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06220445     iterations=     8 aa    -0.667782         1.92572        0.143219    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04611653     iterations=    10 aa     -1.09606       -0.595815         2.09520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42535725     iterations=    13 aa    -0.829194E-01    0.952686        -1.01978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67772647     iterations=    10 aa    -0.410105         2.20069       -0.805949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16946878     iterations=    10 aa     0.860808        0.442592        0.223279    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67772647     iterations=     9 aa     0.456104         2.35797        -1.17948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48854717     iterations=     8 aa      2.18575        0.929465       -0.496610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42535725     iterations=     9 aa    -0.357156        0.847507       -0.442394    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04611653     iterations=    14 aa      1.78912        -1.17656        0.102711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48854717     iterations=     7 aa      2.45805        -1.19970        -1.16330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67772647     iterations=    11 aa     -1.52195        -2.41237         1.57901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67772647     iterations=    18 aa     -1.40931         1.59727       -0.192778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96924481     iterations=    10 aa    -0.290488       -0.408558       -0.115376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93478391     iterations=    15 aa    -0.834215         1.60076        -1.98372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06220445     iterations=     8 aa    -0.285960         2.01648       -0.990994E-01
guidesymopt> BEST orientation guidesym value     -21.04611653     for aa      1.789121003        -1.176558576        0.1027109019     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6415192     RMS=    0.7163395369E-02
guidesymcheck> mean and sd:         0.4196577002        0.3910506213 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4142704087        0.3754621883 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51832 E=    -120.663763278627     steps=   86 RMS= 0.58751E-02 Markov E=    -120.641519209576     t=     3133.9
guidesymopt> initial guidesym value for identity orientation=    -19.99338423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94339215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68945326     iterations=    15 aa      1.13899        0.469533         1.92278    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94339215     iterations=     8 aa     0.997987        -2.11284         1.41410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73005294     iterations=    12 aa      1.74448        0.431310         1.97405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90881732     iterations=     9 aa      1.41977         1.74999        0.628229    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01307050     iterations=    13 aa     0.842926         1.20209        -2.66989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47906968     iterations=    12 aa      2.45674        -1.14035        -1.16700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05923315     iterations=    10 aa     0.863850       -0.794974         1.07405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94339215     iterations=    14 aa      1.31964       -0.871542        -2.39231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47906968     iterations=     7 aa     0.244538         2.36539        0.569754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03443785     iterations=    17 aa    -0.305226         3.09435       -0.228554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84172719     iterations=    14 aa     0.551752E-01    -2.10970        -2.21618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47010066     iterations=    10 aa    -0.625758        0.674752        0.219718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47906968     iterations=    17 aa    -0.955833E-01     2.41674        0.701840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90881732     iterations=    11 aa    -0.240627        -1.11495         1.88052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59866727     iterations=     9 aa     0.283221        0.839296        0.484399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03443785     iterations=    12 aa     0.147942       -0.150272E-01   -0.765372E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47906968     iterations=    11 aa     0.253129         2.36356        0.566269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84172719     iterations=    10 aa     -1.03856         1.50184        -1.39769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01463713     iterations=    11 aa     0.438189        0.156285        -1.48889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90881732     iterations=    11 aa    -0.137111        -1.17283         2.04916    
guidesymopt> BEST orientation guidesym value     -21.01307050     for aa     0.8429263796         1.202086684        -2.669888618     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6637633     RMS=    0.5875086083E-02
guidesymcheck> mean and sd:         0.4299362521        0.3939725311 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4293498524        0.4019115122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7874672605        2.7684252063       -3.7101419029
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51833 E=    -120.778261736778     steps=   87 RMS= 0.60295E-02 Markov E=    -120.663763278627     t=     3133.9
guidesymopt> initial guidesym value for identity orientation=    -20.10409740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84197869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39127735     iterations=     8 aa      2.06587       -0.966078        0.507419    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10362139     iterations=     6 aa    -0.356023         1.56967       -0.294466    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95926329     iterations=    10 aa      1.59033         2.29800         1.53029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76570142     iterations=    14 aa      1.41843        -1.99670         1.56041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76570142     iterations=    20 aa      1.34207       -0.303784        -1.83807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39127735     iterations=    11 aa    -0.598527        0.687130        0.101927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48214607     iterations=     9 aa      2.28315        0.761353       -0.448776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98215876     iterations=     7 aa     -1.31341         1.31971        -1.42039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25201789     iterations=    11 aa    -0.624415         1.44763        0.435530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84197869     iterations=    21 aa     -1.97988        0.779366        0.415326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07940633     iterations=    12 aa    -0.861457        0.878470        -1.93829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32704301     iterations=    11 aa     -1.17877         2.39928        -1.43312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20072962     iterations=     7 aa     0.165365E-01    0.210456         2.70420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84197869     iterations=     9 aa     0.562984         2.31724        -1.21069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12388289     iterations=     7 aa    -0.772879        -1.14946        -1.40356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20072962     iterations=     8 aa     0.571024E-01    0.181254         2.25232    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95926329     iterations=    21 aa      1.29305         1.11976        -3.05483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22203056     iterations=     8 aa    -0.522570E-01   -0.189994         2.75857    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20072962     iterations=    11 aa     0.530762E-01   -0.218265        -2.93011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12388289     iterations=    12 aa     -2.33512        0.467598E-01     1.63536    
guidesymopt> BEST orientation guidesym value     -20.95926329     for aa      1.590329340         2.298002284         1.530293208     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7782617     RMS=    0.6029485209E-02
guidesymcheck> mean and sd:         0.4747314076        0.4729054897 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.9733708918        1.9733708918       -3.7857361439
      42        2.7068013551        2.7068013551       -3.7466633635
guidesymcheck> suggest replacing atom       42 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51834 E=     -120.1850744354 steps=   93 RMS= 0.68753E-02                               t=     3134.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51835 E=     -118.9182982792 steps=   71 RMS= 0.79627E-02                               t=     3134.1
guidesymcheck> mean and sd:         0.4615558637        0.3910680378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9685534765        3.9419243684       -2.0775847962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51836 E=    -119.580987505633     steps=  127 RMS= 0.59652E-02 Markov E=    -120.778261736778     t=     3134.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51837 E=    -120.667333807627     steps=   70 RMS= 0.77022E-02 Markov E=    -120.778261736778     t=     3134.2
guidesymopt> initial guidesym value for identity orientation=    -19.95840532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54639215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54252522     iterations=     8 aa      1.26159        0.162070        -1.26819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05901644     iterations=    21 aa     -2.94821        -1.45755       -0.137067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18449219     iterations=    19 aa     0.989039E-01    -1.39910        -2.17562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54252522     iterations=     8 aa     -2.07301         1.42087        -1.66044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36454203     iterations=     9 aa     0.322918        0.808555        0.372188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00139107     iterations=    11 aa     -1.27772         1.40782        -1.43296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32347428     iterations=    15 aa    -0.547291        0.430146        -3.23602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49579478     iterations=    12 aa    -0.670085       -0.427365       -0.432747    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54639215     iterations=    29 aa    -0.887286E-01    -1.16520        -1.94955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54252522     iterations=    16 aa     -1.46112        -1.32248       -0.153422    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02955716     iterations=    10 aa     -1.05556       -0.851987         2.33663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18449219     iterations=    11 aa     -2.00966        0.383643        0.829581E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00139107     iterations=    12 aa     -1.67256        0.239167       -0.440978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54639215     iterations=    22 aa     0.935685       -0.295343        0.489234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10709635     iterations=     6 aa     -1.65213         1.72903       -0.768030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49579478     iterations=     9 aa    -0.950788         2.46195        0.998655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36454203     iterations=     8 aa      1.08897       -0.324358        -2.35837    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02955716     iterations=     9 aa     0.266140         1.23438        -2.04538    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32347428     iterations=    12 aa    -0.802363         2.71601        0.462816    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02955716     iterations=    17 aa      2.23802        0.413310        0.936537    
guidesymopt> BEST orientation guidesym value     -21.02955716     for aa     -1.055557548       -0.8519865710         2.336628734     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6673338     RMS=    0.7702187105E-02
guidesymcheck> mean and sd:         0.4139398695        0.4028837639 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.8540224268        1.8540224268       -3.7213349215
      37        2.0854637122        2.0854637122       -3.7758853614
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51838 E=     -119.2046537220 steps=   66 RMS= 0.43994E-02                               t=     3134.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51839 E=     -119.4440030810 steps=  101 RMS= 0.70611E-02                               t=     3134.3
guidesymcheck> mean and sd:         0.4280258730        0.4326924846 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.1443053917        4.2297691040       -3.7396588847
      42        2.2511512516        2.9712742141       -3.7026863480
guidesymcheck> suggest replacing atom       42 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51840 E=     -120.2775791262 steps=   84 RMS= 0.76725E-02                               t=     3134.4
guidesymcheck> suggest replacing atom       37 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51841 E=     -119.2043664091 steps=   56 RMS= 0.58963E-02                               t=     3134.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51842 E=    -119.624516640808     steps=  125 RMS= 0.71260E-02 Markov E=    -120.667333807627     t=     3134.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51843 E=    -120.633078928384     steps=   69 RMS= 0.68379E-02 Markov E=    -120.667333807627     t=     3134.5
guidesymopt> initial guidesym value for identity orientation=    -19.93276118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57411375    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14353891     iterations=    15 aa    -0.486659        0.939890       -0.787471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01512120     iterations=     5 aa     0.571731       -0.878316        0.543379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54398181     iterations=    16 aa    -0.897546        0.173971        -1.75362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09699471     iterations=     9 aa      1.45289        -1.20097       -0.705317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19356345     iterations=     8 aa    -0.916277       -0.640299       -0.669454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54398181     iterations=     9 aa    -0.904538        0.257315        -1.91177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57411375     iterations=    16 aa     0.995284       -0.990504E-01    0.866611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55822911     iterations=    15 aa     0.951461        0.517644       -0.592649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14585498     iterations=     8 aa     -1.07488         1.34981        0.343246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29774852     iterations=     8 aa    -0.284470        -2.43897         1.20023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93114653     iterations=     7 aa    -0.565900        -1.39225       -0.102613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24396898     iterations=    12 aa     -1.92157       -0.964433        0.906670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93611253     iterations=     7 aa    -0.165309         2.23586        -2.40311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09699471     iterations=     9 aa     -1.08562        -1.04236         1.58467    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14353891     iterations=    13 aa      1.11869         1.18845        -2.87751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39282459     iterations=     9 aa    -0.842750        0.244971         1.39276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55822911     iterations=    17 aa     -2.00861       -0.711714       -0.586932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09643618     iterations=     5 aa      2.54083       -0.699460         1.18400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97979327     iterations=    12 aa    -0.158442        -1.33952         2.07099    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14353891     iterations=    10 aa    -0.203988         1.09804        -1.31560    
guidesymopt> BEST orientation guidesym value     -21.14353891     for aa    -0.4866590720        0.9398901169       -0.7874709445     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6330789     RMS=    0.6837914820E-02
guidesymcheck> mean and sd:         0.4127838689        0.4156546403 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.7846432245        1.7846432245       -3.6492866832
      37        2.2773736589        2.2773736589       -3.7140838418
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51844 E=     -119.2035511785 steps=   70 RMS= 0.77165E-02                               t=     3134.6
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51845 E=     -120.0678725900 steps=  138 RMS= 0.55383E-02                               t=     3134.7
guidesymcheck> mean and sd:         0.4281677908        0.4563728186 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.0004115200        4.2777851789       -3.3906457016
      42        2.6286017866        3.2973176515       -3.7177111080
guidesymcheck> suggest replacing atom       42 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51846 E=     -119.7804401976 steps=   62 RMS= 0.73764E-02                               t=     3134.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51847 E=     -119.2045532021 steps=   52 RMS= 0.58616E-02                               t=     3134.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51848 E=    -120.102831362831     steps=  172 RMS= 0.65506E-02 Markov E=    -120.633078928384     t=     3134.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51849 E=    -120.059841938649     steps=   73 RMS= 0.71021E-02 Markov E=    -120.633078928384     t=     3134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51850 E=    -118.996568199795     steps=   89 RMS= 0.65239E-02 Markov E=    -120.633078928384     t=     3134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51851 E=    -120.632969868075     steps=   54 RMS= 0.59285E-02 Markov E=    -120.633078928384     t=     3135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51852 E=    -119.233740256379     steps=   77 RMS= 0.56059E-02 Markov E=    -120.632969868075     t=     3135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51853 E=    -119.424408668482     steps=   88 RMS= 0.69698E-02 Markov E=    -120.632969868075     t=     3135.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51854 E=    -119.563622588695     steps=   59 RMS= 0.55256E-02 Markov E=    -120.632969868075     t=     3135.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51855 E=    -119.816538854719     steps=  103 RMS= 0.50702E-02 Markov E=    -120.632969868075     t=     3135.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51856 E=    -120.055726196677     steps=  139 RMS= 0.73716E-02 Markov E=    -120.632969868075     t=     3135.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51857 E=    -120.632392725219     steps=   62 RMS= 0.70106E-02 Markov E=    -120.632969868075     t=     3135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51858 E=    -120.463407195980     steps=  114 RMS= 0.58036E-02 Markov E=    -120.632392725219     t=     3135.3
guidesymopt> initial guidesym value for identity orientation=    -19.97989529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20467458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18753785     iterations=    11 aa     0.395194        -2.75791       -0.128546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05723446     iterations=     8 aa     0.868719E-01    0.252995E-01   -0.849943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06131162     iterations=     9 aa      2.86236       -0.483042       -0.640452    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.32141874     iterations=    14 aa    -0.875769        -1.37183         2.95068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01706001     iterations=    11 aa      1.33130         1.58501       -0.314075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18753785     iterations=     8 aa     0.563979E-01    -2.79598       -0.188832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02362030     iterations=     8 aa      2.42169         1.63429       -0.537787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78453433     iterations=    14 aa     -1.47766        0.731461       -0.630625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18753785     iterations=    15 aa    -0.383247        0.141108         1.62494    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.32141874     iterations=    14 aa     0.308645         1.18764        -2.02606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90072030     iterations=     8 aa     0.418523         1.42441       -0.332155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91341897     iterations=    15 aa     -1.52782         1.21713         1.21147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90072030     iterations=     9 aa     0.246355         1.45676       -0.140563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11631926     iterations=    13 aa     0.120503         2.27383        0.880042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90072030     iterations=    11 aa      1.65613        0.627009        -1.75959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05723446     iterations=    11 aa     -2.63735        -1.54214       -0.239586E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18753785     iterations=    13 aa    -0.637392E-01    0.361674       -0.437230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98739807     iterations=    11 aa     0.877730       -0.605682        -1.65415    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.32141874     iterations=     8 aa    -0.890368        0.472274        0.385249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92606451     iterations=     8 aa     -2.22920       -0.400648        0.840430E-01
guidesymopt> BEST orientation guidesym value     -20.32141874     for aa     0.3086454248         1.187640823        -2.026060236     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4634072     RMS=    0.5803558049E-02
guidesymcheck> mean and sd:         0.5108235326        0.3924778418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.2788911008        2.2788911008       -3.5728462834
guidesymcheck> mean and sd:         0.5099645577        0.3918293039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7836003939        2.3985709507       -3.7766051788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51859 E=    -119.211592965545     steps=   95 RMS= 0.78540E-02 Markov E=    -120.463407195980     t=     3135.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51860 E=    -120.537356909560     steps=   89 RMS= 0.59974E-02 Markov E=    -120.463407195980     t=     3135.5
guidesymopt> initial guidesym value for identity orientation=    -19.94082808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14927406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63097874     iterations=    12 aa      1.26310         1.24733       -0.588217    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17401185     iterations=     9 aa    -0.417525        0.105502         1.88070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14981936     iterations=    12 aa    -0.396298         2.45592        0.820717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92617560     iterations=    10 aa    -0.933165        0.528725        -1.19266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83074616     iterations=     8 aa      1.07763        -1.43899         1.13097    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28670309     iterations=    21 aa      1.95903       -0.867107        0.324682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08944910     iterations=    15 aa      2.25116        -1.08591        -1.24068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14981936     iterations=    11 aa      2.15269        0.979653       -0.435700    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33043982     iterations=     8 aa      1.01776        0.310823       -0.839697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14981936     iterations=    10 aa      2.48134        0.416462E-01   -0.807708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17401185     iterations=     6 aa     0.447545        0.268957        -2.75743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98127652     iterations=    16 aa     -1.26669       -0.122094        -1.84703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90662560     iterations=     6 aa     0.901087       -0.974975E-01   -0.384654    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43316524     iterations=    16 aa     -2.14423        0.592905        0.415674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17401185     iterations=     7 aa     -2.14115        -2.04090       -0.510383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17401185     iterations=    11 aa     0.312551        0.335156        -2.21164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33043982     iterations=    12 aa     0.136703        -2.28728        0.991726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89108714     iterations=    10 aa     0.777667        0.956879       -0.602816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08944910     iterations=    11 aa     -1.07447         2.30737         1.29722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33043982     iterations=    15 aa      1.17328       -0.318071        -1.83576    
guidesymopt> BEST orientation guidesym value     -20.43316524     for aa     -2.144226350        0.5929053991        0.4156741182     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5373569     RMS=    0.5997440883E-02
guidesymcheck> mean and sd:         0.5333830187        0.3864652810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7311466145        1.7311466145       -3.4144582505
guidesymcheck> mean and sd:         0.4896620336        0.3182474916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4598942815        2.3276256470       -3.8216546274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51861 E=    -119.852010001437     steps=  107 RMS= 0.64065E-02 Markov E=    -120.537356909560     t=     3135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51862 E=    -120.283322153250     steps=   81 RMS= 0.75195E-02 Markov E=    -120.537356909560     t=     3135.6
guidesymopt> initial guidesym value for identity orientation=    -19.78846163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88676916    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69164218     iterations=    17 aa     -2.30159       -0.550395E-01    -1.47993    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.08458457     iterations=     8 aa     0.281665         2.38689        0.607081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75121154     iterations=     8 aa     -2.08249         1.07277       -0.650827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06287423     iterations=    12 aa     0.237036E-01    -2.23722        -1.08546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95528298     iterations=     8 aa     -1.42147       -0.757293E-01    0.483513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72516856     iterations=    13 aa     0.652693         1.68949       -0.504020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78177028     iterations=    10 aa     0.135606        -1.17115       -0.491820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74534102     iterations=     6 aa    -0.389745         2.77020        0.151181E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69558141     iterations=     8 aa     -1.12563         1.69650        -1.68573    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.10653911     iterations=     9 aa     0.519946         1.18979        -1.96332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74534102     iterations=    11 aa     0.839773E-01   -0.334944        0.271231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69558141     iterations=     7 aa    -0.650021         2.16900        -2.01122    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91285590     iterations=    15 aa      2.44898        0.605535E-01    -1.03674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73871330     iterations=    10 aa    -0.760469         1.36857         1.45066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91523331     iterations=     8 aa    -0.338246        0.375093       -0.218947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08400200     iterations=    10 aa    -0.512372         1.21891         2.18029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84983257     iterations=    12 aa      2.13453        -1.97624        -1.73596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69558141     iterations=     9 aa    -0.943913         1.90263        -1.83243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08400200     iterations=    13 aa     0.660817        0.804725        0.259647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88676916     iterations=     7 aa    -0.453262E-02    0.867560E-01   -0.846052E-01
guidesymopt> BEST orientation guidesym value     -20.10653911     for aa     0.5199460614         1.189787851        -1.963324594     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2833222     RMS=    0.7519516742E-02
guidesymcheck> mean and sd:         0.5496026189        0.4029269734 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9788354924        1.9788354924       -3.5411852465
guidesymcheck> mean and sd:         0.5282509323        0.3515334833 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51863 E=    -119.483454663233     steps=   84 RMS= 0.69480E-02 Markov E=    -120.283322153250     t=     3135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51864 E=    -119.910886410565     steps=  129 RMS= 0.72032E-02 Markov E=    -120.283322153250     t=     3135.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51865 E=    -118.925149452681     steps=  109 RMS= 0.65527E-02 Markov E=    -120.283322153250     t=     3135.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51866 E=    -120.489376224562     steps=  165 RMS= 0.57648E-02 Markov E=    -120.283322153250     t=     3135.9
guidesymopt> initial guidesym value for identity orientation=    -19.84657745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24787458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00780894     iterations=     9 aa    -0.597091         2.97269        0.221485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71016115     iterations=    12 aa    -0.732239        -1.58694       -0.918262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76787805     iterations=     9 aa      1.16744        -1.05717         1.46100    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24787458     iterations=    14 aa    -0.480109         1.18672         2.21425    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24787458     iterations=    12 aa     -2.21739         1.10307        -1.25077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71016115     iterations=    18 aa     -2.15091       -0.704862         2.45791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00965387     iterations=    11 aa     -1.06227        0.802706         2.49135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05783097     iterations=    12 aa     -2.04028         1.41421        -1.05140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83085574     iterations=     9 aa      1.13863       -0.362513         1.56264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71016115     iterations=    17 aa     -1.02536         1.15268        0.877553    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00780894     iterations=    18 aa    -0.209342        0.137484        -2.76605    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41500846     iterations=     8 aa    -0.942547        0.294048        0.800601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82675458     iterations=    20 aa    -0.110883         2.15878       -0.245981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00780894     iterations=    12 aa     -2.32113        -2.37263        0.309691E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41500846     iterations=    21 aa     0.306253        -2.27489       -0.768085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19457247     iterations=    12 aa    -0.890984       -0.310579       -0.892764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84110255     iterations=    10 aa     0.523155       -0.276257        0.260707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17756726     iterations=    10 aa    -0.796999        0.395827        -2.18937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82675458     iterations=     8 aa      1.39130        0.217243         2.59252    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19457247     iterations=     7 aa     -1.87878         2.03275         1.35026    
guidesymopt> BEST orientation guidesym value     -20.41500846     for aa     0.3062525395        -2.274893225       -0.7680851473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4893762     RMS=    0.5764770351E-02
guidesymcheck> mean and sd:         0.4920307099        0.3650903109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6454500308        1.6454500308       -3.5006894622
guidesymcheck> mean and sd:         0.4715919552        0.3359849918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7156647506        1.7563422332       -3.8010929346
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51867 E=    -119.721496813386     steps=  177 RMS= 0.54156E-02 Markov E=    -120.489376224562     t=     3136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51868 E=    -120.690732645523     steps=   85 RMS= 0.72956E-02 Markov E=    -120.489376224562     t=     3136.1
guidesymopt> initial guidesym value for identity orientation=    -19.83018951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92015690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77553008     iterations=    10 aa      2.40857       -0.212886        -1.85368    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26217010     iterations=     7 aa      2.28241        0.102952        0.855730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23814396     iterations=     9 aa    -0.383946        -2.05019        0.689255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17398570     iterations=    13 aa    -0.841897       -0.101157        -1.09381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99186672     iterations=     9 aa     -1.13671        0.721113E-01     2.07272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92015690     iterations=    14 aa    -0.380836E-01     3.10531        0.135478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.26217010     iterations=    14 aa    -0.885770        0.466141        0.429592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17869037     iterations=     7 aa     0.512424        0.839496        0.687450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92015690     iterations=    12 aa    -0.965467E-01    0.131780E-01    -1.02093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79009062     iterations=    11 aa     -1.55481        -1.19122         1.56799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99186672     iterations=    14 aa      1.23541        0.564092        -2.72325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.35776160     iterations=     8 aa      1.05551         1.15569       -0.415923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67010036     iterations=     8 aa     -1.02976        -2.42269         1.76336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92015690     iterations=     9 aa      3.01653       -0.519811       -0.741526E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68382774     iterations=    14 aa     0.428218       -0.120758        -1.20709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02816176     iterations=    10 aa     0.821825        0.415490       -0.911717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17398570     iterations=     8 aa     -1.61779         2.31992         1.19638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77553008     iterations=    18 aa     0.427447        -1.28838        0.825103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74188087     iterations=    18 aa     -3.10686       -0.438881        0.742896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17398570     iterations=     9 aa      1.69161        -2.42742        -1.25151    
guidesymopt> BEST orientation guidesym value     -20.26217010     for aa    -0.8857697005        0.4661406539        0.4295924225     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6907326     RMS=    0.7295617278E-02
guidesymcheck> mean and sd:         0.5131126521        0.4329228615 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        2.0102449491        2.0102449491       -3.6809776415
      37        2.0424259845        2.0424259845       -3.7926821187
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51869 E=     -120.3812870515 steps=  102 RMS= 0.68584E-02                               t=     3136.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51870 E=     -119.8539737224 steps=   66 RMS= 0.59704E-02                               t=     3136.2
guidesymcheck> mean and sd:         0.5116100672        0.4169959200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7862718488        3.8286978333       -3.6778425953
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51871 E=    -120.489122412717     steps=  154 RMS= 0.71157E-02 Markov E=    -120.690732645523     t=     3136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51872 E=    -120.026073931606     steps=   77 RMS= 0.78204E-02 Markov E=    -120.690732645523     t=     3136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51873 E=    -120.533757627251     steps=  109 RMS= 0.57270E-02 Markov E=    -120.690732645523     t=     3136.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51874 E=    -120.706017369657     steps=   98 RMS= 0.66636E-02 Markov E=    -120.690732645523     t=     3136.4
guidesymopt> initial guidesym value for identity orientation=    -20.22225347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70852600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40986009     iterations=    16 aa      2.31658       -0.777601       -0.942394    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74664692     iterations=    11 aa     0.721091        -1.99773       -0.424826    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11065612     iterations=     9 aa     0.796587       -0.443843        -1.07558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03732019     iterations=    15 aa     -1.60737        0.182348       -0.189194    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36084821     iterations=    11 aa     -2.12380       -0.516409       -0.702366    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07015325     iterations=    15 aa      1.24266         1.48087        -1.00502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03732019     iterations=    10 aa      1.18595        -1.16928        -1.23316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36084821     iterations=    20 aa     -2.30429        0.751937        -1.26521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07015325     iterations=    24 aa    -0.920814         1.62260        0.690896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91652149     iterations=    11 aa     0.242250         2.25948         1.44014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36084821     iterations=    21 aa     -1.54848        -1.42579       -0.109772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23780010     iterations=    11 aa    -0.707791E-01    0.679594         1.61419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70852600     iterations=     9 aa     -2.30952        0.171843E-01    0.903973    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74664692     iterations=    11 aa     0.394042         1.17123        -1.83090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23896789     iterations=     8 aa     0.198761         2.84174       -0.939912E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40986009     iterations=    15 aa     0.567130         2.29367        0.749036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07182536     iterations=    27 aa      1.70452         1.28276        -1.82680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07015325     iterations=    22 aa    -0.370223         1.77927        0.255481    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74664692     iterations=    12 aa    -0.827958E-01    -2.22107       -0.862426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15795911     iterations=     7 aa    -0.603190        -2.04078         2.36549    
guidesymopt> BEST orientation guidesym value     -20.74664692     for aa     0.3940416099         1.171227406        -1.830896598     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7060174     RMS=    0.6663641481E-02
guidesymcheck> mean and sd:         0.4786513588        0.3948692880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6935711251        1.6935711251       -3.9438780418
guidesymcheck> mean and sd:         0.5011677071        0.4380310901 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.8753896641        2.2718846188       -3.3754637643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51875 E=    -119.854756466174     steps=   68 RMS= 0.65685E-02 Markov E=    -120.706017369657     t=     3136.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51876 E=    -120.053550344214     steps=   79 RMS= 0.62938E-02 Markov E=    -120.706017369657     t=     3136.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51877 E=    -119.637759874481     steps=  186 RMS= 0.49917E-02 Markov E=    -120.706017369657     t=     3136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51878 E=    -119.814124156619     steps=   68 RMS= 0.73894E-02 Markov E=    -120.706017369657     t=     3136.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51879 E=    -118.983594491954     steps=  110 RMS= 0.68386E-02 Markov E=    -120.706017369657     t=     3136.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51880 E=    -120.706727872019     steps=   87 RMS= 0.52480E-02 Markov E=    -120.706017369657     t=     3136.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51881 E=    -120.617263384317     steps=   76 RMS= 0.77901E-02 Markov E=    -120.706727872019     t=     3136.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51882 E=    -120.689354424884     steps=   83 RMS= 0.72000E-02 Markov E=    -120.706727872019     t=     3136.9
guidesymopt> initial guidesym value for identity orientation=    -19.73255595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49869953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89264547     iterations=     9 aa     0.545625       -0.911783        -2.10625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28741745     iterations=    19 aa     -1.51828        -1.58594       -0.142785    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71662587     iterations=    16 aa     -1.07782       -0.528980         2.01618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93234932     iterations=    15 aa    -0.408588         2.78319        0.419257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96306817     iterations=    13 aa      1.57926        0.794190        -1.69910    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71662587     iterations=    14 aa    -0.236879E-01     1.11392        -1.61756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96306817     iterations=     9 aa     0.695143        -1.54307        0.659513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90415140     iterations=     8 aa     -1.08591       -0.560810        0.403126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54333236     iterations=    14 aa    -0.736371        -1.11089        -2.43229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54333236     iterations=    13 aa    -0.150084         2.26908       -0.794739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87888241     iterations=    11 aa     -2.22596       -0.928900         2.03786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96306817     iterations=     8 aa     0.445978        -1.60709        0.430112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07048061     iterations=    11 aa     0.108949        -2.45677         2.12075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89264547     iterations=    10 aa     0.801785        0.339766        0.551711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00009908     iterations=     8 aa     0.439131         2.05649        -2.52271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96306817     iterations=     8 aa      1.96412        0.292876        -2.12240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54333236     iterations=    14 aa    -0.516820        -1.13198        -2.16759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40655292     iterations=     9 aa      1.98030        -1.98688        -1.62926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03018472     iterations=    12 aa    -0.917394        -2.41919       -0.796338E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96306817     iterations=     8 aa     -1.82043       -0.771583        -1.67260    
guidesymopt> BEST orientation guidesym value     -20.71662587     for aa    -0.2368788395E-01     1.113915912        -1.617563594     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6893544     RMS=    0.7200047601E-02
guidesymcheck> mean and sd:         0.4207261795        0.3361721297 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477500570        0.3730948161 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51883 E=    -120.700857842435     steps=   77 RMS= 0.79914E-02 Markov E=    -120.689354424884     t=     3137.0
guidesymopt> initial guidesym value for identity orientation=    -19.76971194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35973990    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83635432     iterations=    10 aa     0.569501       -0.798175       -0.309129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09969629     iterations=    21 aa      1.27449        0.777858         1.00262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78501269     iterations=     6 aa      1.79419         2.40325       -0.428008    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09072904     iterations=    15 aa     0.239554       -0.889934        -1.59078    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83635432     iterations=    10 aa    -0.352889E-01     2.30328       -0.853704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32289601     iterations=    17 aa     0.668387        0.527231       -0.141248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01822390     iterations=     8 aa      1.28582         1.18142        -1.00021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87183745     iterations=    14 aa      1.31723        -2.02644       -0.847792    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83635432     iterations=     9 aa     0.297751       -0.968874       -0.898027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93701105     iterations=     8 aa    -0.985180        -1.29055        -1.67858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11358703     iterations=    13 aa     -1.45716         3.21328       -0.349920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92207782     iterations=    21 aa    -0.991636        -1.53894        0.233911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50912519     iterations=    16 aa      1.12605         1.81071        0.154733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35973990     iterations=    11 aa    -0.244003         1.01827         1.54883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09072904     iterations=     8 aa     -2.22119        -1.19443        0.893416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25168397     iterations=    10 aa      1.35182         1.37439       -0.344343E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00380979     iterations=    11 aa     0.169039E-01     1.48907        0.659452E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83635432     iterations=    12 aa    -0.150137        -1.10783        -1.67854    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83635432     iterations=    10 aa    -0.868953        -1.08532        -2.60335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23300956     iterations=     7 aa     0.682043         3.13944        0.197413    
guidesymopt> BEST orientation guidesym value     -20.83635432     for aa    -0.8689534673        -1.085318298        -2.603354922     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7008578     RMS=    0.7991434272E-02
guidesymcheck> mean and sd:         0.3875652636        0.3261911633 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.4415271863        1.4415271863       -3.2297372834
       6        1.6212831192        1.6212831192       -3.7251330265
guidesymcheck> suggest replacing atom        6 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51884 E=     -119.8692545164 steps=   48 RMS= 0.67838E-02                               t=     3137.0
guidesymcheck> suggest replacing atom       61 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51885 E=     -120.3331049376 steps=  140 RMS= 0.66581E-02                               t=     3137.1
guidesymcheck> mean and sd:         0.3531071975        0.2581258253 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3693481639        2.0845538822       -3.9729608151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51886 E=    -120.149647360259     steps=   75 RMS= 0.58345E-02 Markov E=    -120.700857842435     t=     3137.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51887 E=    -120.518357571194     steps=   79 RMS= 0.73264E-02 Markov E=    -120.700857842435     t=     3137.2
guidesymopt> initial guidesym value for identity orientation=    -20.15492025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21237394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56497178     iterations=    11 aa     0.901752         1.71579        0.393558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35799760     iterations=     9 aa    -0.128418       -0.245587        0.604338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04291102     iterations=    12 aa    -0.930677        0.446571        0.524931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35711397     iterations=    17 aa    -0.259949        0.545008        -1.87239    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35763745     iterations=     8 aa    -0.497388        -1.46213       -0.274455    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21237394     iterations=    16 aa     -1.59239       -0.871333        -3.17623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52819632     iterations=     8 aa    -0.820410       -0.326273       -0.390153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66966538     iterations=     8 aa     -1.90146        -1.20371       -0.408446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66966538     iterations=    11 aa     0.447338        -2.33111        0.864284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20613524     iterations=    10 aa     0.790103         1.65736         2.22908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35763745     iterations=     7 aa     0.130195        -1.54478        0.379425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30138547     iterations=     7 aa    -0.270597        0.556348       -0.259449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79808944     iterations=     8 aa     0.890504         1.98500        0.323159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04291102     iterations=    22 aa      2.23196       -0.958788E-01    0.797029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66966538     iterations=    12 aa     0.203668        0.925866        0.770941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79808944     iterations=    11 aa     -1.12847        0.979217        -2.78787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02705554     iterations=    14 aa    -0.239032       -0.916888       -0.185485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10541527     iterations=    11 aa    -0.965715         1.43414       -0.736805    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21237394     iterations=    10 aa     0.743057       -0.670581        0.740627E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52819632     iterations=    11 aa    -0.899445        0.680038        -2.27032    
guidesymopt> BEST orientation guidesym value     -21.21237394     for aa      1.042432176         2.276260011        -1.288041515     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5183576     RMS=    0.7326359300E-02
guidesymcheck> mean and sd:         0.3631880630        0.3047074438 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.3903192345        1.3903192345       -3.8766831666
      36        1.6016070266        1.6016070266       -3.5484807336
guidesymcheck> suggest replacing atom       36 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51888 E=     -119.4315606213 steps=   66 RMS= 0.79446E-02                               t=     3137.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51889 E=     -120.5746529474 steps=   87 RMS= 0.77398E-02                               t=     3137.3
guidesymcheck> mean and sd:         0.3574500636        0.2770988593 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.5183576     to     -120.5746529    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51890 E=    -119.814876445932     steps=  163 RMS= 0.63411E-02 Markov E=    -120.574652947383     t=     3137.4
guidesymopt> initial guidesym value for identity orientation=    -20.15358868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12950797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12950797     iterations=    11 aa     0.390690        -2.24224       -0.758883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04084443     iterations=     8 aa     -2.11627        -1.49753         1.41763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63850293     iterations=     7 aa    -0.562290         1.04663         2.05969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46242456     iterations=    12 aa    -0.794874         3.13348        0.117104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34158299     iterations=    14 aa     -1.35537       -0.319129        0.421489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25267561     iterations=    19 aa      2.39864        0.713316        -2.04677    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12950797     iterations=    13 aa     -1.09635       -0.419942         1.96024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46242456     iterations=    13 aa      2.56471        -1.60237        0.185748E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65240789     iterations=    15 aa      1.26426        -1.01148         2.71194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65240789     iterations=    16 aa    -0.490146       -0.966974        0.388273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25267561     iterations=    18 aa     0.387449        -1.31907       -0.126273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05554779     iterations=    19 aa      2.19728       -0.524787       -0.477598E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34838992     iterations=     8 aa     -1.20403        -1.25893         1.92087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16812192     iterations=    10 aa    -0.579900         2.19058       -0.143222    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12950797     iterations=    16 aa      1.82059        -1.18673        0.158313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34158299     iterations=    13 aa     -1.12160       -0.988906         1.22707    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04084443     iterations=     5 aa    -0.264744        -1.17421        -1.85262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11167164     iterations=     8 aa    -0.462463        -3.02040       -0.694673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65240789     iterations=    15 aa    -0.317201        -1.05562        0.706591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08485509     iterations=    12 aa    -0.258942E-01     1.61295        0.301057    
guidesymopt> BEST orientation guidesym value     -21.12950797     for aa      1.820593234        -1.186734391        0.1583125874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5746529     RMS=    0.6341073714E-02
guidesymcheck> mean and sd:         0.3639820359        0.2599164442 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4037884889        0.3362111742 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.4712591445        1.7704888920       -3.5716613172
      42        1.7007654199        1.8839813850       -3.3948809176
guidesymcheck> suggest replacing atom       42 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51891 E=     -120.8643136747 steps=  136 RMS= 0.75976E-02                               t=     3137.5
guidesymcheck> suggest replacing atom       52 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51892 E=     -119.6815723801 steps=  122 RMS= 0.69763E-02                               t=     3137.6
guidesymcheck> new minimum improves the energy from     -120.5746529     to     -120.8643137    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51893 E=    -121.183036036787     steps=   75 RMS= 0.70149E-02 Markov E=    -120.864313674690     t=     3137.6
guidesymopt> initial guidesym value for identity orientation=    -20.24996281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82904245    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28786190     iterations=    13 aa    -0.105512        -2.38838        -1.00079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92659839     iterations=    13 aa    -0.902849         2.31741         1.11029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35798741     iterations=    16 aa     0.815682        -1.65737        -1.91350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41880335     iterations=    15 aa     0.720840        -1.76093        -1.08020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29211947     iterations=     7 aa     -1.22765       -0.896862        -1.65449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04751275     iterations=    12 aa     0.697954        -1.14154         2.13043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17819518     iterations=     9 aa     -1.88698         1.04789        -2.24208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41880335     iterations=    14 aa     0.930972E-02     1.67617        -1.86776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68289054     iterations=     7 aa     0.731594        0.402504E-01     1.54857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72279836     iterations=     7 aa     -1.10716         1.10412         2.48937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13615247     iterations=     8 aa     0.618958        0.604292        -1.43239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04751275     iterations=    12 aa    -0.298791         2.20806        0.930035    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28786190     iterations=     8 aa     0.364488        -2.28104       -0.805082    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28786190     iterations=    19 aa    -0.642132        0.714351       -0.301684    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28786190     iterations=     7 aa    -0.883150        0.392518        0.473514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04751275     iterations=    11 aa     0.410249         2.09017        0.558427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82904245     iterations=    10 aa     -2.33513       -0.365821       -0.679277    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28786190     iterations=    11 aa      1.37150         2.62017         1.50473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82904245     iterations=    12 aa     -1.37496        -1.80424        0.109216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72279836     iterations=     8 aa     -2.28050        0.499385        -1.31141    
guidesymopt> BEST orientation guidesym value     -21.28786190     for aa    -0.6421318293        0.7143507175       -0.3016835232     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1830360     RMS=    0.7014903328E-02
guidesymcheck> mean and sd:         0.4306804881        0.3537572818 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4252439516        0.3650993319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9725562715        2.7578032730       -3.5446070952
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51894 E=    -121.083537408488     steps=   67 RMS= 0.67713E-02 Markov E=    -121.183036036787     t=     3137.7
guidesymopt> initial guidesym value for identity orientation=    -20.29306417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54864829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37408515     iterations=     9 aa    -0.112394       -0.394666        -2.67398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18222968     iterations=     9 aa     0.115347        -1.68751        0.933956    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00850119     iterations=    10 aa    -0.756550        -1.17924        -2.43116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00850119     iterations=    11 aa     0.969701E-01    -1.11232        -1.30222    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00850119     iterations=    16 aa     0.908107       -0.506566        0.463163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47208659     iterations=     7 aa    -0.164602E-01   -0.208901         1.53497    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22491456     iterations=    11 aa     -1.08577       -0.221570         1.64373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97024896     iterations=    15 aa    -0.398306       -0.987153        0.564159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42923238     iterations=    14 aa    -0.403767E-01    0.217584         1.02631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97024896     iterations=    11 aa      2.11583        -1.67280        -1.55933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61976969     iterations=    13 aa     -1.37900       -0.310891        0.911152    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.22491456     iterations=    14 aa      2.30831        0.286088        0.903658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42923238     iterations=     7 aa     0.307835       -0.848561E-01    -2.99996    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22491456     iterations=    16 aa     0.162541         1.13518        -1.83734    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22491456     iterations=    12 aa    -0.448145        0.892369       -0.742165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42355064     iterations=    21 aa      1.58639       -0.907591       -0.644046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37408515     iterations=     8 aa    -0.935503         2.75398       -0.295366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97024896     iterations=    13 aa      1.26097         1.67110        0.588248E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42923238     iterations=    11 aa      2.76118        -1.39942        0.325744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41534469     iterations=     8 aa     -1.34384         1.39757        0.989301    
guidesymopt> BEST orientation guidesym value     -21.22491456     for aa      2.308313550        0.2860879232        0.9036576842     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0835374     RMS=    0.6771253695E-02
guidesymcheck> mean and sd:         0.4258015008        0.3325501219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4697862070        1.4697862070       -3.3939071614
guidesymcheck> mean and sd:         0.4389055841        0.3570003103 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51895 E=    -120.881315762302     steps=   71 RMS= 0.72862E-02 Markov E=    -121.083537408488     t=     3137.8
guidesymopt> initial guidesym value for identity orientation=    -20.15268495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04722740    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04722740     iterations=     8 aa      1.34662       -0.932785         2.78681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77428596     iterations=     8 aa    -0.865797        -1.85396        0.276827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20486907     iterations=     6 aa    -0.503216        0.689263         1.10887    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22588245     iterations=     9 aa    -0.981021        0.278617        0.731736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45419843     iterations=     9 aa      1.31765         1.72341         1.54714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77428596     iterations=    11 aa      1.15164        -2.07023         1.34469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93467284     iterations=    10 aa      1.73841         1.44862       -0.166213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29238065     iterations=     9 aa    -0.173001        0.106379E-01     2.90245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30987145     iterations=    12 aa      1.25218       -0.823788         1.56029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14411586     iterations=     9 aa    -0.517720         1.43690       -0.125125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36159894     iterations=    10 aa     -2.42026        0.583066         1.11557    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27270738     iterations=    10 aa    -0.606561        0.967437        -1.16305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36159894     iterations=    12 aa    -0.732762E-01   -0.944922       -0.583000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20486907     iterations=    10 aa      2.68086       -0.524796         1.13433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25762307     iterations=    11 aa     -1.99947       -0.347527        -2.00357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20486907     iterations=    13 aa      1.75120        -1.72342        0.715977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28575275     iterations=    18 aa     0.104190         2.48823        -2.28135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04722740     iterations=     8 aa     0.467230         2.07200        0.527438    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26476519     iterations=     6 aa     -1.73808       -0.697934        -2.45396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26476519     iterations=    12 aa      1.84321         1.31924        -1.66468    
guidesymopt> BEST orientation guidesym value     -21.22588245     for aa    -0.9810212209        0.2786165223        0.7317356430     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8813158     RMS=    0.7286159357E-02
guidesymcheck> mean and sd:         0.4081056009        0.3278643153 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4088587626        0.3366257629 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5167853130        2.7633942700       -3.2708302095
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51896 E=    -120.132801587705     steps=   65 RMS= 0.63604E-02 Markov E=    -120.881315762302     t=     3137.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51897 E=    -120.185778891956     steps=  112 RMS= 0.70452E-02 Markov E=    -120.881315762302     t=     3137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51898 E=    -119.696937832451     steps=   78 RMS= 0.76568E-02 Markov E=    -120.881315762302     t=     3137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51899 E=    -118.863931864079     steps=   95 RMS= 0.74940E-02 Markov E=    -120.881315762302     t=     3138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51900 E=    -120.102952350229     steps=  107 RMS= 0.74809E-02 Markov E=    -120.881315762302     t=     3138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51901 E=    -119.734170208896     steps=   82 RMS= 0.69348E-02 Markov E=    -120.881315762302     t=     3138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51902 E=    -120.881484496652     steps=   92 RMS= 0.71670E-02 Markov E=    -120.881315762302     t=     3138.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51903 E=    -119.509740935639     steps=   70 RMS= 0.68660E-02 Markov E=    -120.881484496652     t=     3138.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51904 E=    -120.365694594636     steps=   93 RMS= 0.62477E-02 Markov E=    -120.881484496652     t=     3138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51905 E=    -120.113500966172     steps=  115 RMS= 0.60194E-02 Markov E=    -120.881484496652     t=     3138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51906 E=    -120.344023824023     steps=   88 RMS= 0.77599E-02 Markov E=    -120.881484496652     t=     3138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51907 E=    -119.221259174941     steps=  101 RMS= 0.68146E-02 Markov E=    -120.881484496652     t=     3138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51908 E=    -120.773588382932     steps=   60 RMS= 0.73240E-02 Markov E=    -120.881484496652     t=     3138.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51909 E=    -121.143011526913     steps=   59 RMS= 0.56953E-02 Markov E=    -120.881484496652     t=     3138.5
guidesymopt> initial guidesym value for identity orientation=    -20.24386240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51929907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51929907     iterations=    20 aa     0.473059        0.921424        0.988288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11318002     iterations=     8 aa      2.28701        0.339558        0.916097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72505496     iterations=     9 aa      1.34346       -0.736126        -2.39457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38305847     iterations=    10 aa     -1.42574       -0.721781        -1.87037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98466596     iterations=    14 aa     -2.00674        0.752732        0.472196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06220917     iterations=     8 aa    -0.141835         2.53763         1.52463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51929907     iterations=    15 aa     0.853191        0.501199       -0.452386E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72505496     iterations=     8 aa     -2.19359       -0.696249E-01    -1.04826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84425427     iterations=    10 aa     0.635767        -1.16353         2.05375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64759126     iterations=    21 aa    -0.833468E-01    0.943353         1.70398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38305847     iterations=    11 aa      1.10625       -0.950922         1.38834    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72505496     iterations=     9 aa    -0.166608        -2.09491        0.745963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05230052     iterations=     6 aa     0.103543        0.973879         2.92301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69778255     iterations=    16 aa      1.54635         1.67360       -0.268268E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33530895     iterations=     7 aa     -1.29502        -1.15933        0.920715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38305847     iterations=    10 aa      1.61442         1.24682        -1.28055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72505496     iterations=     9 aa     0.120931         1.17637         1.02234    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11318002     iterations=    14 aa    -0.434380        0.923587       -0.828061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43733978     iterations=    14 aa    -0.200733E-01    0.312005        0.734035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26277794     iterations=    16 aa     0.109592        -1.54715        0.222425    
guidesymopt> BEST orientation guidesym value     -21.11318002     for aa    -0.4343795546        0.9235871218       -0.8280606974     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1430115     RMS=    0.5695316480E-02
guidesymcheck> mean and sd:         0.4328213066        0.3401493899 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4872187584        1.4872187584       -3.3976813429
guidesymcheck> mean and sd:         0.4329972177        0.3446853739 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6586406222        2.5642944545       -3.3018376018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51910 E=    -120.601155841332     steps=   78 RMS= 0.71397E-02 Markov E=    -121.143011526913     t=     3138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51911 E=    -120.548501434397     steps=   69 RMS= 0.72753E-02 Markov E=    -121.143011526913     t=     3138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51912 E=    -120.094058315091     steps=   95 RMS= 0.49808E-02 Markov E=    -121.143011526913     t=     3138.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51913 E=    -121.140621112956     steps=   80 RMS= 0.72405E-02 Markov E=    -121.143011526913     t=     3138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51914 E=    -119.469901033509     steps=  110 RMS= 0.77175E-02 Markov E=    -121.140621112956     t=     3138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51915 E=    -119.830565233199     steps=   81 RMS= 0.75912E-02 Markov E=    -121.140621112956     t=     3138.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51916 E=    -120.423153619927     steps=   66 RMS= 0.59503E-02 Markov E=    -121.140621112956     t=     3138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51917 E=    -120.658536000194     steps=  179 RMS= 0.58754E-02 Markov E=    -121.140621112956     t=     3139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51918 E=    -119.472542886276     steps=  119 RMS= 0.79701E-02 Markov E=    -121.140621112956     t=     3139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51919 E=    -121.142575116626     steps=   65 RMS= 0.60441E-02 Markov E=    -121.140621112956     t=     3139.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51920 E=    -121.027320409688     steps=  104 RMS= 0.67651E-02 Markov E=    -121.142575116626     t=     3139.1
guidesymopt> initial guidesym value for identity orientation=    -20.33181219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15554546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47860512     iterations=     7 aa     -1.48029         2.05060        -1.46897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94499647     iterations=    12 aa     -2.29953       -0.906490         1.31806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47860512     iterations=     9 aa     -1.75496        -1.10585        0.184770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15554546     iterations=     7 aa     -1.64285        -2.16879        -1.41222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47860512     iterations=     8 aa     0.753813        0.800710        0.726910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46263022     iterations=     8 aa     -1.63810        0.820392         1.54090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32253530     iterations=     7 aa    -0.539392         2.20604        -1.65278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94499647     iterations=    16 aa    -0.440848        -1.16583        -1.94375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94499647     iterations=    11 aa     -2.28769       -0.621291E-01    0.994917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52003421     iterations=    15 aa      1.98895        -2.14075        0.489785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80716383     iterations=     8 aa     -2.49293        0.513527       -0.971878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22803689     iterations=    10 aa     0.718132        0.774345        -2.09651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76839911     iterations=    10 aa      2.08696        -1.24942        -1.68583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53808546     iterations=     7 aa      1.02647         2.06250       -0.829477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52003421     iterations=    11 aa    -0.251474        0.358060         1.85030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76839911     iterations=    11 aa     0.665894E-01     2.02090        0.876299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54411109     iterations=    10 aa      1.48822         1.52368         1.46460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94499647     iterations=    15 aa     -1.38257         1.59255       -0.128516E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72727582     iterations=     7 aa     0.804427         2.18056        0.374653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80716383     iterations=    10 aa     -1.86613        -1.36918       -0.203369    
guidesymopt> BEST orientation guidesym value     -21.15554546     for aa      2.329104417        0.6310581300         1.054391555     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0273204     RMS=    0.6765126567E-02
guidesymcheck> mean and sd:         0.4452387836        0.3470835468 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4352378186        0.3440122310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51921 E=    -121.021440815630     steps=   72 RMS= 0.68996E-02 Markov E=    -121.027320409688     t=     3139.2
guidesymopt> initial guidesym value for identity orientation=    -20.27227213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44666677    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80975575     iterations=     9 aa     -2.08755        0.690326        0.589685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74825006     iterations=     7 aa      2.25555       -0.149979        -1.15032    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10528928     iterations=    11 aa      2.13910       -0.500583        0.577876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46468015     iterations=    10 aa     0.213233        -2.08812        -1.63084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25871569     iterations=    10 aa      1.59025         1.05257        -1.63249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35510077     iterations=     7 aa     -1.90230       -0.133696         1.97965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25038456     iterations=    12 aa     0.223547         1.95286         2.07680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20267205     iterations=    11 aa     0.335436        -2.29803        0.151814    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25038456     iterations=    10 aa    -0.897315         1.77184        -1.70653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46468015     iterations=     8 aa     -1.39460        0.134306        0.306742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95179103     iterations=     8 aa     0.333598        -2.39783        0.841561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01197949     iterations=     7 aa    -0.112578        0.774107        -2.34256    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10528928     iterations=    15 aa     0.241169         1.16793        -1.88160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80975575     iterations=    30 aa      1.17919        0.526854         2.23654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35510077     iterations=     9 aa     -1.15137         1.03710        0.796927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80975575     iterations=    13 aa     -1.66980        -2.45425         1.58312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80975575     iterations=    15 aa     -1.96271        0.932475        0.449640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34457332     iterations=    20 aa     0.529823        0.914325         1.05575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34765714     iterations=     9 aa     0.436015         3.09721        0.502848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71373101     iterations=    14 aa     -2.42670        -1.42338        0.914082    
guidesymopt> BEST orientation guidesym value     -21.10528928     for aa      2.139102296       -0.5005826593        0.5778758735     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0214408     RMS=    0.6899588356E-02
guidesymcheck> mean and sd:         0.4424622791        0.3515054338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221413663        0.3322118621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5164488857        2.4193276922       -3.5049024497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51922 E=    -118.235252190000     steps=   81 RMS= 0.59580E-02 Markov E=    -121.021440815630     t=     3139.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51923 E=    -120.276485298539     steps=   67 RMS= 0.62765E-02 Markov E=    -121.021440815630     t=     3139.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51924 E=    -120.004633482235     steps=   96 RMS= 0.68058E-02 Markov E=    -121.021440815630     t=     3139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51925 E=    -119.606801827773     steps=   63 RMS= 0.77409E-02 Markov E=    -121.021440815630     t=     3139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51926 E=    -120.302224022078     steps=  145 RMS= 0.66647E-02 Markov E=    -121.021440815630     t=     3139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51927 E=    -121.068285970916     steps=   65 RMS= 0.73254E-02 Markov E=    -121.021440815630     t=     3139.5
guidesymopt> initial guidesym value for identity orientation=    -20.26287584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94048757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29384222     iterations=     8 aa      1.76118         1.13751        -1.22880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17356806     iterations=    12 aa    -0.904059E-01    -2.19916         1.98639    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06706000     iterations=    15 aa     -1.07908       -0.839708         2.47835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37880197     iterations=    14 aa    -0.341284        0.134934         2.96028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47268242     iterations=    11 aa     -1.33834        0.338154        0.689701E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18866840     iterations=    11 aa      1.25580       -0.199085       -0.272434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24010988     iterations=     9 aa      1.72302       -0.586686         1.73194    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94048757     iterations=    12 aa     0.608654        -2.38818        0.942207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94048757     iterations=    13 aa     0.319664        -2.39521        0.839998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24087577     iterations=     9 aa     0.880357E-01    -1.58129        0.420643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77691643     iterations=     7 aa     -1.48806         1.54691        0.337788E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12330168     iterations=    11 aa      2.72219         1.06944        0.753402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16980854     iterations=    13 aa      2.03594        0.648225         1.68541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17356806     iterations=    14 aa      1.31464        0.755291        0.695900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50893128     iterations=    11 aa    -0.795319       -0.372120       -0.713990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34904652     iterations=     8 aa    -0.256401        -1.90926         2.33576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12330168     iterations=     7 aa      2.75294        0.918615        0.737054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50893128     iterations=    11 aa      2.15732        0.868010       -0.449423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71812126     iterations=    10 aa     0.782229         1.88350        0.356016    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06706000     iterations=    17 aa    -0.522084        0.862853       -0.538804    
guidesymopt> BEST orientation guidesym value     -21.06706000     for aa     -1.079080412       -0.8397083742         2.478345416     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0682860     RMS=    0.7325368144E-02
guidesymcheck> mean and sd:         0.4309648412        0.3382838395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5819591521        1.5819591521       -3.5075679788
guidesymcheck> mean and sd:         0.4436211942        0.3412278766 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51928 E=    -120.746105454472     steps=   57 RMS= 0.67940E-02 Markov E=    -121.068285970916     t=     3139.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51929 E=    -119.723159439143     steps=  119 RMS= 0.67435E-02 Markov E=    -121.068285970916     t=     3139.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51930 E=    -121.069961629807     steps=   77 RMS= 0.73005E-02 Markov E=    -121.068285970916     t=     3139.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51931 E=    -118.758443121388     steps=   93 RMS= 0.72320E-02 Markov E=    -121.069961629807     t=     3139.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51932 E=    -120.165535049895     steps=   78 RMS= 0.75983E-02 Markov E=    -121.069961629807     t=     3139.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51933 E=    -120.607830678166     steps=   72 RMS= 0.63921E-02 Markov E=    -121.069961629807     t=     3139.9
guidesymopt> initial guidesym value for identity orientation=    -20.39235287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68202394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68202394     iterations=     8 aa     0.367333        0.792604        0.542515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13970037     iterations=    10 aa     0.359255        0.569211        -1.93797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43920223     iterations=     7 aa     0.121027        0.147647       -0.551976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14415394     iterations=     7 aa     0.184727       -0.742283        -2.33225    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68202394     iterations=    13 aa     -1.00648        0.861267         2.88027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03696850     iterations=    10 aa     -1.79832         2.05224        0.381315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06151585     iterations=    12 aa      2.01858       -0.957927        -2.30057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29326385     iterations=    10 aa     -1.78804        0.175238        0.962616E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03417217     iterations=    10 aa     -1.06413        -1.56459       -0.419588    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94950379     iterations=     8 aa     0.989615         1.08382        -2.71337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60230389     iterations=    10 aa      1.06543         1.94267         1.80918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62281601     iterations=     8 aa     -2.11370        -2.01613         1.08163    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94950379     iterations=    10 aa     0.619821         1.14472        -2.31681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60230389     iterations=     8 aa      1.64631       -0.590480       -0.918931E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51447319     iterations=     9 aa    -0.712075        0.747470        -2.68077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59120455     iterations=    10 aa      1.78971         1.42639       -0.145242    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99308875     iterations=    33 aa    -0.583773         2.10031       -0.558254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60230389     iterations=    10 aa      1.56217         1.17166         1.30493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68202394     iterations=    21 aa    -0.700371        0.943805         2.50023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32319020     iterations=     7 aa     -1.89929         1.39113        -1.15474    
guidesymopt> BEST orientation guidesym value     -20.99308875     for aa    -0.5837729631         2.100306458       -0.5582542485     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6078307     RMS=    0.6392145283E-02
guidesymcheck> mean and sd:         0.4036357390        0.2346218143 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4287755648        0.2863772166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6082721106        1.9992164778       -3.3618530265
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51934 E=    -120.684652243153     steps=   67 RMS= 0.58250E-02 Markov E=    -120.607830678166     t=     3139.9
guidesymopt> initial guidesym value for identity orientation=    -20.32162221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04966301    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67527537     iterations=     6 aa    -0.593676        -2.26499        0.530480    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67527537     iterations=    18 aa     -2.40279       -0.124824       -0.747400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04966301     iterations=    16 aa      1.19290        0.551703         2.23743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67527537     iterations=    15 aa      1.26292        -2.33150         1.16015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31659670     iterations=    11 aa    -0.516274E-01    0.772974        0.171108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90101515     iterations=    12 aa    -0.971531        0.320799        0.824870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07906281     iterations=     7 aa    -0.255571       -0.763755         2.91564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20499903     iterations=    12 aa    -0.850092         1.26203        0.159635    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04966301     iterations=    30 aa      1.63236         2.05123        -1.44775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22458725     iterations=    13 aa     -1.36504        0.898651         1.58905    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28320508     iterations=     7 aa      1.18245         1.32708        -1.23764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27991127     iterations=    12 aa     -1.17661        -1.74039         1.53023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67527537     iterations=    14 aa     0.247754E-01    0.939487         1.39445    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60504625     iterations=    18 aa      1.33681         1.57017       -0.216327E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20879762     iterations=    13 aa     -1.87210         2.26019       -0.146539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60504625     iterations=    13 aa    -0.975114       -0.520616       -0.705947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22458725     iterations=    11 aa      1.91101        0.251447        -2.22633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25997225     iterations=     9 aa     -1.28473        -1.23480        -1.79493    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04966301     iterations=    10 aa     -2.25034        0.154509        0.863205    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22331929     iterations=    12 aa     -1.57535        0.536701         1.53741    
guidesymopt> BEST orientation guidesym value     -21.04966301     for aa     -2.250342508        0.1545092931        0.8632054607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6846522     RMS=    0.5824991766E-02
guidesymcheck> mean and sd:         0.4009377990        0.2491273352 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4267309222        0.2985322990 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6115780773        2.0863677731       -3.3978899421
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51935 E=    -119.920498684348     steps=   76 RMS= 0.70572E-02 Markov E=    -120.684652243153     t=     3140.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51936 E=    -119.911762116337     steps=  122 RMS= 0.69298E-02 Markov E=    -120.684652243153     t=     3140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51937 E=    -120.321231695860     steps=  102 RMS= 0.75662E-02 Markov E=    -120.684652243153     t=     3140.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51938 E=    -119.868961811372     steps=   99 RMS= 0.65177E-02 Markov E=    -120.684652243153     t=     3140.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51939 E=    -120.743136493613     steps=  103 RMS= 0.63974E-02 Markov E=    -120.684652243153     t=     3140.2
guidesymopt> initial guidesym value for identity orientation=    -20.19166062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93815074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45934121     iterations=     9 aa     0.632966       -0.994378         1.74868    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23756932     iterations=    10 aa      1.04557        0.208886        -2.67696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12825071     iterations=    16 aa      2.37013        0.857441         1.76805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34821923     iterations=    13 aa    -0.855708        -2.25139        -1.56137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30310428     iterations=    17 aa      1.64777         2.46611       -0.764167E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30310428     iterations=    11 aa    -0.262041        0.503586E-01    -2.90415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27161640     iterations=    17 aa      1.13089         1.28821       -0.935864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44971920     iterations=    15 aa     -1.00476        0.455328        -2.28965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49928700     iterations=     8 aa      1.78685        0.387660        0.646519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06992552     iterations=    11 aa     -2.78032        -1.18656       -0.854037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44971920     iterations=    11 aa    -0.291415E-01   -0.930007         1.35405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67352546     iterations=    12 aa     0.931779E-01    0.898976         1.35147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43356819     iterations=     7 aa     -1.01347        -1.82245        0.252187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45934121     iterations=     7 aa     -1.35660        0.307509        -2.46024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08930753     iterations=    10 aa    -0.197633         1.44756       -0.178881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42551456     iterations=     9 aa     0.476781        -1.39618       -0.615680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45934121     iterations=    10 aa    -0.613468       -0.820123       -0.435323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67352546     iterations=     8 aa     0.230926        0.842399         1.04535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23756932     iterations=    11 aa    -0.520463        -2.34911       -0.258017    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93815074     iterations=    15 aa     -1.85990        0.961608        0.294868    
guidesymopt> BEST orientation guidesym value     -20.93815074     for aa     -1.859902588        0.9616081489        0.2948681731     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7431365     RMS=    0.6397412351E-02
guidesymcheck> mean and sd:         0.4495416767        0.3207305403 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4219786478        1.4219786478       -3.4221730037
guidesymcheck> mean and sd:         0.4237823958        0.2797806685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5512999637        1.6359488949       -3.3926438864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51940 E=    -118.879618652046     steps=  150 RMS= 0.75507E-02 Markov E=    -120.743136493613     t=     3140.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51941 E=    -120.278386142469     steps=   99 RMS= 0.76268E-02 Markov E=    -120.743136493613     t=     3140.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51942 E=    -119.857038259173     steps=   94 RMS= 0.70202E-02 Markov E=    -120.743136493613     t=     3140.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51943 E=    -120.737176271829     steps=   65 RMS= 0.62787E-02 Markov E=    -120.743136493613     t=     3140.5
guidesymopt> initial guidesym value for identity orientation=    -20.31434645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59472864    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59472864     iterations=    32 aa      2.09871        0.498114       -0.846938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47852276     iterations=    25 aa     -1.31176       -0.717991         1.24412    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18093463     iterations=    13 aa      1.10093       -0.159674         1.00746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10825348     iterations=    10 aa     -1.45436        -1.76488        0.711973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56733864     iterations=    13 aa    -0.195446       -0.874792        0.954622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63159495     iterations=    15 aa     -1.66828        -2.05433        -1.34966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51984651     iterations=    13 aa     0.534774        0.657422        0.241210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46833463     iterations=    15 aa     -1.82792       -0.827562       -0.532556    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18093463     iterations=    13 aa     0.761577         2.30323        -1.31767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24674086     iterations=     9 aa      1.61288       -0.916201E-01     1.93059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63159495     iterations=    13 aa    -0.726094        0.629531        0.284271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46833463     iterations=    14 aa    -0.648922        -1.89780        0.526847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59472864     iterations=    29 aa      1.79879         1.04540       -0.499363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24891105     iterations=    13 aa     0.955824        -2.37841       -0.986556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43651965     iterations=    21 aa     0.851678E-01    -2.25621         2.14847    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18093463     iterations=     8 aa      1.10027       -0.161674         1.00413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30135554     iterations=    10 aa      2.16004       -0.137471         1.47026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24674086     iterations=     8 aa     -1.71100        0.940096         1.00062    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18093463     iterations=    17 aa     -2.18411       -0.953528         1.25352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43651965     iterations=    14 aa      1.18470        -1.19290        -1.32088    
guidesymopt> BEST orientation guidesym value     -21.18093463     for aa     0.7615769198         2.303230463        -1.317669637     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7371763     RMS=    0.6278686763E-02
guidesymcheck> mean and sd:         0.4236072542        0.3452929605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4899767033        1.4899767033       -3.5205458524
guidesymcheck> mean and sd:         0.3854193011        0.2782866831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3111577218        1.3936115566       -3.3853999431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51944 E=    -120.321105864481     steps=   66 RMS= 0.79566E-02 Markov E=    -120.737176271829     t=     3140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51945 E=    -119.901458203041     steps=   92 RMS= 0.79099E-02 Markov E=    -120.737176271829     t=     3140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51946 E=    -118.822954358422     steps=   80 RMS= 0.76949E-02 Markov E=    -120.737176271829     t=     3140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51947 E=    -119.506950587561     steps=   87 RMS= 0.67379E-02 Markov E=    -120.737176271829     t=     3140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51948 E=    -120.333587570922     steps=   91 RMS= 0.59952E-02 Markov E=    -120.737176271829     t=     3140.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51949 E=    -120.317612022380     steps=   83 RMS= 0.66702E-02 Markov E=    -120.737176271829     t=     3140.9
guidesymopt> initial guidesym value for identity orientation=    -20.40645267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15746524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44819774     iterations=     8 aa      1.65014        -1.01041        0.843971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55326171     iterations=    13 aa    -0.630791       -0.833224       -0.444373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36478198     iterations=    13 aa      2.04658         1.35427        0.640534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26847859     iterations=     9 aa     -2.11542       -0.650749        -1.20909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35286641     iterations=     8 aa     -2.54073        -1.39374        0.753193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55924419     iterations=     7 aa      1.31315       -0.596668        0.813952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75064989     iterations=     8 aa    -0.822517        0.461280        0.658806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76068177     iterations=     6 aa    -0.548919        0.565824       -0.360461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50117329     iterations=    19 aa     0.846480E-01     2.12153       -0.515695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47588906     iterations=    10 aa     -1.90525         2.43947        0.126508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43230678     iterations=    10 aa     -1.22682        0.855058E-01    0.948120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43493619     iterations=    12 aa    -0.185784        0.256160         2.61700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43533789     iterations=    17 aa    -0.774942        -1.57681         2.14835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49729736     iterations=    12 aa     -1.09223         1.55088        -1.48615    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15746524     iterations=    13 aa     -1.52847         1.39398       -0.401192E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15746524     iterations=    13 aa     -1.94906        -1.68229         1.51376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36057931     iterations=    12 aa     0.517911       -0.335131        -2.05734    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15746524     iterations=    19 aa     -2.20837       -0.691047         1.16557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43533789     iterations=    14 aa     -1.35005        0.446851E-01    0.318818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47692046     iterations=     8 aa      1.15772         1.38303        -1.42909    
guidesymopt> BEST orientation guidesym value     -21.15746524     for aa     -1.838314886        0.9722126762        0.2703306017     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3176120     RMS=    0.6670218581E-02
guidesymcheck> mean and sd:         0.4238981073        0.3106350914 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4181067314        0.2897351796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3043722852        1.3905394870       -3.3318617039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51950 E=    -120.661416349883     steps=   98 RMS= 0.77187E-02 Markov E=    -120.317612022380     t=     3141.0
guidesymopt> initial guidesym value for identity orientation=    -20.30098493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62740579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52620087     iterations=    22 aa    -0.983677         3.11220        -1.30427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42248662     iterations=    20 aa      1.51219       -0.591557E-01   -0.176326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60546692     iterations=    11 aa      1.84331         1.35800       -0.225293    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22965363     iterations=    15 aa      1.78676         2.04892        -1.62315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38219499     iterations=    11 aa     0.296113        -1.47794       -0.773441E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60546692     iterations=    13 aa     0.398752         2.31193        0.563567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62740579     iterations=    12 aa     0.689655         1.94475        0.374644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46506812     iterations=     8 aa      1.62882         1.02391         1.14460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53466527     iterations=    17 aa     -1.25133       -0.431388        -2.02119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24892507     iterations=     8 aa      1.36805        0.109455        0.711556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42248662     iterations=    16 aa     0.183752        -2.28899         2.16247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02200865     iterations=     9 aa    -0.466935       -0.952706E-01    0.738015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42248662     iterations=    14 aa     -1.61583        0.313227       -0.401956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29929952     iterations=    20 aa     -1.06258        -2.33084       -0.549671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56886496     iterations=    17 aa     -2.26484        0.457908        -1.22701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48526260     iterations=     9 aa     -1.74289         1.02964         1.68111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70436387     iterations=    16 aa    -0.498083        -2.31818       -0.977838    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22965363     iterations=    12 aa      1.11145       -0.176915        0.961172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52620087     iterations=     9 aa      1.97205        -2.06550         1.28030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46506812     iterations=    10 aa    -0.643703         1.40130        -1.46088    
guidesymopt> BEST orientation guidesym value     -21.22965363     for aa      1.111447084       -0.1769148866        0.9611721459     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6614163     RMS=    0.7718680340E-02
guidesymcheck> mean and sd:         0.4083511262        0.3178186641 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4271167345        0.3409647662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51951 E=    -120.355286884350     steps=   80 RMS= 0.65514E-02 Markov E=    -120.661416349883     t=     3141.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51952 E=    -120.770562919691     steps=   86 RMS= 0.73900E-02 Markov E=    -120.661416349883     t=     3141.1
guidesymopt> initial guidesym value for identity orientation=    -20.37686447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76505922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15095270     iterations=     9 aa     -1.62545       -0.258839        0.148617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18304227     iterations=    17 aa    -0.185713         2.07975        -1.53555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08478323     iterations=     7 aa     0.744261        -2.05060        -1.93771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02880469     iterations=    19 aa     0.701619         2.32505        -1.31626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30333490     iterations=     6 aa     -1.43692        -1.56816        -1.51585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11713987     iterations=    14 aa    -0.762180        0.865795         1.82787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92067364     iterations=    10 aa     -1.14924        -1.01109        0.299912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37267379     iterations=    11 aa     0.219840        0.876992        0.553869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40654688     iterations=    13 aa      2.33470        0.787712       -0.475498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35246322     iterations=    16 aa     0.277353E-01     2.46843        -1.56483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40654688     iterations=    19 aa    -0.517012       -0.522864       -0.113618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50440875     iterations=    16 aa    -0.373610        -2.03972        0.671067    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02880469     iterations=    32 aa      1.15192        0.666869         2.12381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30333490     iterations=    17 aa     -1.33388        -1.61698        -1.45560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37267379     iterations=    10 aa     0.581063        -2.31856        0.810037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93569352     iterations=    13 aa     0.812678        0.368844        0.560679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40557875     iterations=    12 aa    -0.568800E-02   -0.572151E-01     1.23919    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02880469     iterations=    23 aa     -1.43551         1.51667       -0.166540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40557875     iterations=    12 aa      3.10044        0.142292       -0.603574E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02880469     iterations=    22 aa      1.15972        0.608362         2.05404    
guidesymopt> BEST orientation guidesym value     -21.02880469     for aa      1.159715453        0.6083620165         2.054039545     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7705629     RMS=    0.7389959786E-02
guidesymcheck> mean and sd:         0.4298023504        0.3579104543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4588909598        0.3909510555 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51953 E=    -120.313352959035     steps=  100 RMS= 0.76248E-02 Markov E=    -120.770562919691     t=     3141.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51954 E=    -119.495650581982     steps=   88 RMS= 0.71189E-02 Markov E=    -120.770562919691     t=     3141.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51955 E=    -119.948275852428     steps=  132 RMS= 0.76662E-02 Markov E=    -120.770562919691     t=     3141.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51956 E=    -120.102541546641     steps=   72 RMS= 0.79808E-02 Markov E=    -120.770562919691     t=     3141.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51957 E=    -120.693811181441     steps=   57 RMS= 0.65684E-02 Markov E=    -120.770562919691     t=     3141.4
guidesymopt> initial guidesym value for identity orientation=    -20.24070668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74429079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25508912     iterations=    22 aa     0.569480        0.692439        0.263159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97157430     iterations=     8 aa     0.545018        0.186976        -2.39817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03402449     iterations=     7 aa      2.13020         1.04485        -1.11265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51252311     iterations=    11 aa     -2.10377       -0.399359       -0.851847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26312010     iterations=     9 aa    -0.871619E-02    0.890644E-01   -0.950782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26565864     iterations=    20 aa      2.27456        0.771871         1.87436    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74429079     iterations=    16 aa     -1.06694       -0.869315E-01     1.73068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27600954     iterations=     9 aa    -0.910634         1.42637       -0.272878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21174243     iterations=     8 aa     0.544289        0.523775E-01   -0.897565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88434291     iterations=    11 aa      1.02550         1.15947        0.647804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09737088     iterations=     8 aa     -1.63784       -0.854810         1.12090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37494753     iterations=     8 aa     -1.14291       -0.873597E-01    0.990291    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.87206106     iterations=    14 aa     -1.03877         1.84541       -0.515024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10837046     iterations=    14 aa    -0.366031        0.477181        0.528415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33155561     iterations=     7 aa      2.28040        0.963095       -0.413309    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87206106     iterations=    25 aa      2.80715         1.47727        -1.68164    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87206106     iterations=    11 aa     -1.92789        0.804283        0.290151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26565864     iterations=     8 aa     -1.04622        -1.73898        -1.28808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26565864     iterations=    10 aa     -2.40269       -0.835348        -1.98610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26312010     iterations=    10 aa     -2.55238        -1.81983       -0.134975    
guidesymopt> BEST orientation guidesym value     -20.87206106     for aa     -1.927894369        0.8042828661        0.2901509603     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6938112     RMS=    0.6568392349E-02
guidesymcheck> mean and sd:         0.4620712595        0.3797605919 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240104720        0.3573948123 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.5491401895        1.8750071550       -3.1258893604
      51        1.5785123687        1.6089559904       -3.0483969346
guidesymcheck> suggest replacing atom       51 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51958 E=     -120.6924772297 steps=   32 RMS= 0.73273E-02                               t=     3141.5
guidesymcheck> suggest replacing atom       37 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51959 E=     -119.7737892627 steps=   75 RMS= 0.71400E-02                               t=     3141.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51960 E=    -119.865183842173     steps=   74 RMS= 0.63367E-02 Markov E=    -120.693811181441     t=     3141.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51961 E=    -119.964649702905     steps=   92 RMS= 0.54507E-02 Markov E=    -120.693811181441     t=     3141.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51962 E=    -119.099295274262     steps=   90 RMS= 0.66037E-02 Markov E=    -120.693811181441     t=     3141.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51963 E=    -119.946975279646     steps=   95 RMS= 0.59089E-02 Markov E=    -120.693811181441     t=     3141.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51964 E=    -119.484505449219     steps=  157 RMS= 0.76111E-02 Markov E=    -120.693811181441     t=     3141.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51965 E=    -120.692785246922     steps=   64 RMS= 0.69012E-02 Markov E=    -120.693811181441     t=     3141.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51966 E=    -119.637130256892     steps=   76 RMS= 0.74608E-02 Markov E=    -120.692785246922     t=     3141.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51967 E=    -118.759525109462     steps=   86 RMS= 0.73758E-02 Markov E=    -120.692785246922     t=     3142.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51968 E=    -120.019291916934     steps=   81 RMS= 0.66080E-02 Markov E=    -120.692785246922     t=     3142.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51969 E=    -120.212823624596     steps=   76 RMS= 0.60867E-02 Markov E=    -120.692785246922     t=     3142.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51970 E=    -120.409138733130     steps=   77 RMS= 0.78134E-02 Markov E=    -120.692785246922     t=     3142.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51971 E=    -120.050406136128     steps=   68 RMS= 0.50408E-02 Markov E=    -120.692785246922     t=     3142.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51972 E=    -120.441797704467     steps=   86 RMS= 0.72593E-02 Markov E=    -120.692785246922     t=     3142.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51973 E=    -119.545012764630     steps=   80 RMS= 0.79672E-02 Markov E=    -120.692785246922     t=     3142.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51974 E=    -120.471519452755     steps=   95 RMS= 0.71818E-02 Markov E=    -120.692785246922     t=     3142.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51975 E=    -120.746013879368     steps=   60 RMS= 0.59597E-02 Markov E=    -120.692785246922     t=     3142.3
guidesymopt> initial guidesym value for identity orientation=    -20.13324864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68053075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40641231     iterations=    13 aa     -1.05989       -0.440044       -0.852587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15736572     iterations=    10 aa     -2.00922       -0.311611        0.441242    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30109057     iterations=    12 aa     0.822972         2.10974        0.151851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40641231     iterations=    12 aa     0.665832        -1.22073         2.09372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83307443     iterations=    11 aa    -0.968921         1.78598         1.73424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17707121     iterations=    18 aa     -2.78547         1.72984       -0.101112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10958449     iterations=    16 aa     0.729283        -1.92666        -1.64421    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80957720     iterations=    17 aa     -2.17824        0.203000E-01    0.751698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40314692     iterations=    16 aa      1.28362       -0.206024        -1.84702    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80957720     iterations=    16 aa     0.365541         2.34045        -1.22167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13588621     iterations=     9 aa    -0.785733        0.154496E-01     2.24703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68053075     iterations=     7 aa      2.08439       -0.922934        0.444971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14208998     iterations=    10 aa     0.908811        0.839233        0.893799E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11887097     iterations=    10 aa    -0.976484        0.914991       -0.102290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29157914     iterations=     8 aa     -2.12611       -0.880179       -0.368801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68053075     iterations=    17 aa      1.41918        -1.73523       -0.571209E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95253688     iterations=    13 aa      1.77949         1.07570        0.594687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18745255     iterations=    19 aa    -0.722478E-01   -0.482576E-01   -0.790403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14792750     iterations=     7 aa     -1.70477       -0.475013        -1.92148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40314692     iterations=    13 aa     -1.08877        -1.73751        0.153777    
guidesymopt> BEST orientation guidesym value     -20.80957720     for aa     0.3655405175         2.340448268        -1.221673464     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7460139     RMS=    0.5959727798E-02
guidesymcheck> mean and sd:         0.4772779350        0.3937864370 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4571068686        0.3713131135 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51976 E=    -120.442477896662     steps=  108 RMS= 0.59756E-02 Markov E=    -120.746013879368     t=     3142.4
guidesymopt> initial guidesym value for identity orientation=    -20.46179234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04981428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58230833     iterations=    13 aa    -0.634828         1.46635        -1.55172    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60809769     iterations=     5 aa     -1.10941         1.27169        0.690596    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12693775     iterations=    21 aa    -0.180996         2.23306       -0.967055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44738951     iterations=     7 aa     0.138386        -2.31472        0.627576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58230833     iterations=    13 aa     -1.32247        0.466314       -0.220720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36334540     iterations=     6 aa     -1.36817        -2.50570        0.354168E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48105322     iterations=     6 aa     0.636311       -0.874194         2.17486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36334540     iterations=    11 aa      2.18964        -2.13403        0.434924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39663369     iterations=    10 aa     0.521260         1.30673        -1.39550    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34015302     iterations=     8 aa    -0.749830        -2.61102        0.496284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04981428     iterations=     8 aa     0.260653         1.07224        -1.69000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58230833     iterations=     9 aa      1.74658       -0.827833E-01    0.232651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65994289     iterations=    10 aa     -2.32063        0.556440        0.865402    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57279442     iterations=    14 aa    -0.590415       -0.927686        0.316990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36334540     iterations=    10 aa     0.375320       -0.219206        -2.99747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42675480     iterations=     9 aa    -0.717186        0.181177        -1.49565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48596311     iterations=    10 aa     0.198849E-01   -0.105864         1.25625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48105322     iterations=    10 aa     -1.10466        0.370950        -2.47518    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12693775     iterations=    14 aa      1.02066       -0.353982        0.597166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34185722     iterations=    10 aa    -0.129165         1.95615        -1.50197    
guidesymopt> BEST orientation guidesym value     -21.12693775     for aa    -0.1809955770         2.233064532       -0.9670549431     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4424779     RMS=    0.5975568206E-02
guidesymcheck> mean and sd:         0.4569840946        0.3710777533 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4512980860        0.3797341298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6410648237        3.0463648326       -3.2457828172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51977 E=    -120.097201558297     steps=   88 RMS= 0.71699E-02 Markov E=    -120.442477896662     t=     3142.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51978 E=    -120.441391849411     steps=   59 RMS= 0.70732E-02 Markov E=    -120.442477896662     t=     3142.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51979 E=    -120.228375493323     steps=  114 RMS= 0.78164E-02 Markov E=    -120.441391849411     t=     3142.6
guidesymopt> initial guidesym value for identity orientation=    -20.69342314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03780975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03780975     iterations=    15 aa    -0.249078        0.976289       -0.798532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66616981     iterations=     9 aa     -2.37274       -0.159802         1.42819    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69679973     iterations=     9 aa    -0.469847       -0.505800       -0.915967E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71545923     iterations=     9 aa     -1.19763       -0.350615       -0.991295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74759879     iterations=    23 aa     -1.99365         1.49229        -1.82210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75261463     iterations=    13 aa     -3.18323        0.125881        0.828819E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40427993     iterations=     7 aa     0.700290E-01     2.12809         1.80088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37121561     iterations=    11 aa    -0.183883        -1.06358       -0.239639    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37121561     iterations=    10 aa     0.505036       -0.999465        0.909349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54436528     iterations=    14 aa    -0.638680         1.53419        0.787403    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35671019     iterations=    10 aa     0.411852       -0.998218       -0.933733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56382933     iterations=    16 aa     0.963980        -1.16471       -0.933321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66616981     iterations=     8 aa      1.36010       -0.102630         1.88580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47819684     iterations=     9 aa      1.65679        -2.48808       -0.648927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65615516     iterations=    10 aa     -1.30426        0.475379         1.40130    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35671019     iterations=    13 aa     0.840102         2.34200        -1.34649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65615516     iterations=    11 aa     0.608375         1.25942        -1.45003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60449113     iterations=     6 aa    -0.469403        0.477905        0.816437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69334781     iterations=    10 aa     0.858484        0.366476        -1.21192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56382933     iterations=     7 aa      1.27114         1.08700         1.61374    
guidesymopt> BEST orientation guidesym value     -21.35671019     for aa     0.8401023834         2.342003215        -1.346486513     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2283755     RMS=    0.7816444777E-02
guidesymcheck> mean and sd:         0.4412390236        0.4168195037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9860082720        1.9860082720       -3.1492582390
guidesymcheck> mean and sd:         0.4232456667        0.3767869446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6488938312        3.6349021032       -3.1492582390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51980 E=    -119.353772381717     steps=  146 RMS= 0.78137E-02 Markov E=    -120.228375493323     t=     3142.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51981 E=    -118.974110454897     steps=   96 RMS= 0.76361E-02 Markov E=    -120.228375493323     t=     3142.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51982 E=    -120.204034488389     steps=   70 RMS= 0.61300E-02 Markov E=    -120.228375493323     t=     3142.8
guidesymopt> initial guidesym value for identity orientation=    -20.41725632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06464808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57200566     iterations=    10 aa      1.63665         1.20570         2.16321    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21084898     iterations=     6 aa     0.601764         2.34448        -1.27273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67343116     iterations=    18 aa     0.851908         2.18567        -1.00952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67343116     iterations=    15 aa     -1.93997         1.06130        0.600183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47563219     iterations=     6 aa     0.438597E-01   -0.961558E-01     2.56563    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44293904     iterations=     7 aa    -0.206649        0.349159         2.38408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06464808     iterations=    16 aa     -1.06543        0.556182E-01     1.49437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33193879     iterations=     9 aa     -1.83331        0.219101       -0.570167E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54811108     iterations=    12 aa     -1.61888       -0.228894         2.21859    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53724996     iterations=     8 aa    -0.616246       -0.552976        0.284835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55730896     iterations=    13 aa      2.20215        -1.50839         1.83092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43596702     iterations=    16 aa    -0.927946E-01    0.140597         2.89618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47040250     iterations=    15 aa    -0.177125        -2.62396         2.27520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49561435     iterations=    11 aa    -0.912661        -1.52939         2.32059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49733910     iterations=     8 aa      1.19135         2.19417         1.74569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33193879     iterations=    17 aa      1.25717        0.425464        0.690171    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30202123     iterations=     6 aa     -1.17258        0.403719E-01   -0.966726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53724996     iterations=    12 aa     0.321098         2.45894        0.822880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54335440     iterations=     7 aa    -0.851636        -1.59935         2.13237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69022505     iterations=    17 aa     -1.21916        -1.94326       -0.330417E-01
guidesymopt> BEST orientation guidesym value     -21.21084898     for aa     0.6017639076         2.344475247        -1.272731420     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2040345     RMS=    0.6129994752E-02
guidesymcheck> mean and sd:         0.4517808181        0.4315817837 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9178355646        1.9178355646       -3.5518237300
guidesymcheck> mean and sd:         0.4378582696        0.4017260669 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51983 E=    -119.853654428147     steps=  152 RMS= 0.68704E-02 Markov E=    -120.204034488389     t=     3142.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51984 E=    -119.445345793660     steps=   97 RMS= 0.67470E-02 Markov E=    -120.204034488389     t=     3143.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51985 E=    -119.465363462949     steps=   89 RMS= 0.71876E-02 Markov E=    -120.204034488389     t=     3143.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51986 E=    -118.771007335920     steps=  106 RMS= 0.77244E-02 Markov E=    -120.204034488389     t=     3143.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51987 E=    -119.503272115847     steps=   88 RMS= 0.76754E-02 Markov E=    -120.204034488389     t=     3143.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51988 E=    -119.624124090259     steps=   99 RMS= 0.60350E-02 Markov E=    -120.204034488389     t=     3143.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51989 E=    -119.760876081786     steps=  136 RMS= 0.76806E-02 Markov E=    -120.204034488389     t=     3143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51990 E=    -119.332727003760     steps=  122 RMS= 0.69732E-02 Markov E=    -120.204034488389     t=     3143.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51991 E=    -119.363442877715     steps=  119 RMS= 0.78289E-02 Markov E=    -120.204034488389     t=     3143.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51992 E=    -118.805900005663     steps=  120 RMS= 0.72660E-02 Markov E=    -120.204034488389     t=     3143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51993 E=    -119.953008637019     steps=   58 RMS= 0.59458E-02 Markov E=    -120.204034488389     t=     3143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51994 E=    -119.697347879777     steps=  193 RMS= 0.74479E-02 Markov E=    -120.204034488389     t=     3143.6
guidesymopt> initial guidesym value for identity orientation=    -20.26392567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55250679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26799615     iterations=    10 aa     -2.34395         2.06954       -0.107000E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93943483     iterations=     6 aa     -2.11987        0.863799         1.70451    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55250679     iterations=    16 aa      1.73869        -1.21862        0.293801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20075268     iterations=    10 aa      1.47298       -0.113172         2.29579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40080548     iterations=     8 aa     -1.69602        -1.16104         1.00818    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55250679     iterations=    11 aa     -1.22464       -0.601851         2.32623    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77085992     iterations=    11 aa     -2.25106       -0.543588         1.11745    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77085992     iterations=    11 aa      1.07640       -0.231117        0.954420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91757292     iterations=    11 aa     0.775657E-01   -0.711991        -2.88072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38081344     iterations=     8 aa     0.585458        -1.41558        0.423074    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33469282     iterations=    12 aa     0.755253        0.153333         2.07692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39742557     iterations=    17 aa     -1.21318        0.379254        -1.43739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44175514     iterations=    21 aa      1.01567        0.450762       -0.742322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38081344     iterations=    10 aa      1.58507       -0.740656         1.55987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26799615     iterations=    15 aa     0.958127        -3.00482        0.128661E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77085992     iterations=    16 aa    -0.749630         2.00320       -0.566366    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55250679     iterations=     9 aa     0.946784         1.08577        -2.51380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26799615     iterations=    14 aa     0.106330E-01   -0.102830E-01   -0.183430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23505757     iterations=     7 aa     0.483396        -2.29018        -1.33638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26799615     iterations=    13 aa      2.00612        -2.43642        0.474518E-02
guidesymopt> BEST orientation guidesym value     -20.77085992     for aa      1.076400415       -0.2311172032        0.9544195101     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6973479     RMS=    0.7447865271E-02
guidesymcheck> mean and sd:         0.4561358209        0.4095583405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.3630509024        2.3630509024       -3.3305438177
guidesymcheck> mean and sd:         0.4808294882        0.4533918404 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.9008662423        2.5173955466       -3.7020915426
       5        2.1212135478        3.5340083478       -2.9990479516
guidesymcheck> suggest replacing atom        5 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51995 E=     -119.6757887207 steps=   55 RMS= 0.63365E-02                               t=     3143.7
guidesymcheck> suggest replacing atom       35 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      51996 E=     -118.6367782187 steps=   96 RMS= 0.72371E-02                               t=     3143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51997 E=    -118.760390267591     steps=  133 RMS= 0.73650E-02 Markov E=    -119.697347879777     t=     3143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51998 E=    -119.087321171857     steps=  128 RMS= 0.78927E-02 Markov E=    -119.697347879777     t=     3143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      51999 E=    -119.189415534929     steps=  107 RMS= 0.71056E-02 Markov E=    -119.697347879777     t=     3144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52000 E=    -119.727564609556     steps=  122 RMS= 0.54445E-02 Markov E=    -119.697347879777     t=     3144.1
guidesymopt> initial guidesym value for identity orientation=    -20.12142500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12534310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01151579     iterations=    10 aa      1.75664        0.368895        -1.36797    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59072858     iterations=    14 aa    -0.900561         1.89692       -0.428302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31577031     iterations=     8 aa     -1.42471        0.629746        -2.21511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32060024     iterations=    10 aa     0.494742        -1.42119        0.317528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13381919     iterations=    14 aa     0.497687       -0.611047        -1.07377    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59072858     iterations=     8 aa     -1.27963         1.63384       -0.159596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42657193     iterations=    14 aa     -2.59549         1.24085        -1.06595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30748453     iterations=    20 aa     -1.05835         1.09339        -2.63130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18225881     iterations=     9 aa     0.212808E-01     1.33109       -0.409152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32060024     iterations=    21 aa    -0.728790        -1.40079       -0.984695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20096097     iterations=     7 aa    -0.881323       -0.958727       -0.984832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18225881     iterations=    11 aa      1.38777        0.896751        -2.00072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30355526     iterations=    10 aa     -1.09370       -0.244138        -1.13001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96141568     iterations=     9 aa     -1.61394        0.101510       -0.496072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51958344     iterations=    10 aa     0.845825        -2.19809         1.23594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37539291     iterations=    21 aa     -1.02597        0.385289        0.585660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08817742     iterations=    17 aa    -0.904180       -0.854788         1.55701    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30355526     iterations=    16 aa     -1.21088         2.14507         1.35493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00460173     iterations=    21 aa     0.635094        -2.83288        0.509126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12534310     iterations=     7 aa      2.24269         2.22262       -0.252523E-01
guidesymopt> BEST orientation guidesym value     -20.59072858     for aa    -0.9005610022         1.896922580       -0.4283015708     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7275646     RMS=    0.5444463170E-02
guidesymcheck> mean and sd:         0.4808218237        0.3767494927 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4865820772        0.4344480475 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.4929742533        2.7390408893       -3.2682113116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52001 E=    -117.730630720550     steps=   91 RMS= 0.72631E-02 Markov E=    -119.727564609556     t=     3144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52002 E=    -119.001172484948     steps=  122 RMS= 0.78749E-02 Markov E=    -119.727564609556     t=     3144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52003 E=    -120.377543850535     steps=  174 RMS= 0.77084E-02 Markov E=    -119.727564609556     t=     3144.3
guidesymopt> initial guidesym value for identity orientation=    -20.36497700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36895752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02427841     iterations=     7 aa    -0.835808        -1.57376         2.32245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99272038     iterations=     8 aa     -1.07281         1.22777        0.452164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11031503     iterations=    26 aa     -2.05766         1.31605        -2.62517    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48187715     iterations=    12 aa     -2.53341       -0.688346         1.21719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41836043     iterations=    13 aa     0.780474        -2.13419       -0.591565    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41836043     iterations=     9 aa     -1.03466       -0.179493         1.56257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97633553     iterations=     7 aa      1.86602        0.372307        0.319884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34968210     iterations=     9 aa      1.97749       -0.278427         2.12622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02427841     iterations=    19 aa     0.361210        -2.07809        -1.38726    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48187715     iterations=    12 aa     0.429223       -0.792492       -0.105935    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36683154     iterations=    11 aa     0.581725         2.08844         1.00417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98674310     iterations=    10 aa     -1.88635       -0.157329         1.89792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11031503     iterations=    13 aa    -0.189448         1.71003        0.567683    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54360190     iterations=    16 aa    -0.784933E-01     2.21495       -0.760644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53499413     iterations=    25 aa     0.847689        -1.21943        -3.10136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53499413     iterations=    15 aa     -2.42451        0.476028       -0.959991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41836043     iterations=     7 aa      1.87434         2.00923         1.38441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43108362     iterations=     8 aa     -2.33305        0.516003        0.384128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53499413     iterations=    18 aa      1.35567        -2.30116         1.22570    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54360190     iterations=     7 aa     0.853112         2.22612        -1.16854    
guidesymopt> BEST orientation guidesym value     -20.54360190     for aa    -0.7849327451E-01     2.214954970       -0.7606444279     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3775439     RMS=    0.7708384296E-02
guidesymcheck> mean and sd:         0.4825079153        0.3011474458 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5013234646        0.3670835485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.1608958680        2.9758035614       -3.2259893720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52004 E=    -119.208351557582     steps=  119 RMS= 0.60258E-02 Markov E=    -120.377543850535     t=     3144.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52005 E=    -120.380709132737     steps=   62 RMS= 0.61631E-02 Markov E=    -120.377543850535     t=     3144.5
guidesymopt> initial guidesym value for identity orientation=    -20.35819706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36104266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12438521     iterations=    15 aa      1.48332         1.12541        0.650227    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41468832     iterations=    11 aa      2.33682        0.443349        0.910789    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36104266     iterations=    12 aa     0.114708E-01    0.108926E-01     1.72797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00819311     iterations=    14 aa      1.68497         1.73263        -2.24970    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54407225     iterations=    14 aa      1.26026        0.361419         2.07199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36104266     iterations=    11 aa     0.694454E-02    0.174107E-01     2.59139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41468832     iterations=    14 aa     0.383235E-01     1.07301        -1.70892    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54637785     iterations=    30 aa     0.596053        0.659910        0.116924    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55250022     iterations=    15 aa     0.298033        0.987028        0.979322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54637785     iterations=    19 aa     -2.30729         1.26172        -1.19728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14998761     iterations=    10 aa    -0.934734        0.773180        0.878800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21711063     iterations=     9 aa      1.50665        0.430711       -0.415691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04820905     iterations=    10 aa    -0.547417         1.33986        -1.40632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41468832     iterations=    12 aa     0.165576         1.10190        -1.91131    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55250022     iterations=    14 aa     -2.28161       -0.112452E-01   -0.823833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04820905     iterations=     9 aa     -1.23216       -0.837560         1.57954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12562822     iterations=     6 aa    -0.739352         1.63481         1.02520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08867418     iterations=     7 aa     0.220153        -1.14203        0.699197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12438521     iterations=     7 aa     -1.32752       -0.100431       -0.188981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12562822     iterations=    14 aa    -0.765213        -1.25977       -0.450478    
guidesymopt> BEST orientation guidesym value     -20.55250022     for aa     0.2980334715        0.9870281605        0.9793221361     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3807091     RMS=    0.6163098574E-02
guidesymcheck> mean and sd:         0.4883657119        0.3696773392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.9313932234        1.9313932234       -3.1093877718
guidesymcheck> mean and sd:         0.5143886457        0.4085675417 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7526817555        3.0291787996       -3.1546279173
      16        1.9847366951        3.9161299185       -3.1093877718
guidesymcheck> suggest replacing atom       16 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52006 E=     -119.5535218055 steps=   67 RMS= 0.69788E-02                               t=     3144.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52007 E=     -119.6529996358 steps=   61 RMS= 0.69063E-02                               t=     3144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52008 E=    -120.357442704657     steps=  129 RMS= 0.78760E-02 Markov E=    -120.380709132737     t=     3144.6
guidesymopt> initial guidesym value for identity orientation=    -20.30909119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31580559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19852899     iterations=     9 aa     -1.06384        -1.11533         1.89138    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36943849     iterations=     9 aa    -0.316711         2.38791         1.43167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21121758     iterations=    28 aa      1.57017        -1.04346         1.16608    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52837427     iterations=    14 aa     -1.78551        -1.12818       -0.322047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11336294     iterations=     8 aa     0.369352        0.340995        -1.31216    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67494663     iterations=     9 aa     -1.06146       -0.438290         1.93666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31580559     iterations=    21 aa      2.30945        -2.10477        0.142706E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41304833     iterations=     8 aa     -1.04984        -1.16624        -2.40451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32916269     iterations=    20 aa     -1.16388       -0.546677        -2.93403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52837427     iterations=    13 aa      1.22691       -0.421734        -2.06520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52837427     iterations=    11 aa      1.01442        0.379008       -0.856764    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67494663     iterations=    16 aa     0.936676E-01     1.11276        -1.79054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93309910     iterations=    17 aa      1.64952         2.27945       -0.464627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32787348     iterations=    15 aa    -0.197562       -0.958618        -2.25334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56289498     iterations=    12 aa    -0.181864        -1.06686         1.24563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52837427     iterations=    13 aa      1.10715        0.180019        -1.20822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04289779     iterations=     7 aa      1.43271        -1.75174         1.15773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26748819     iterations=    10 aa    -0.253057         1.19868       -0.279647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10233726     iterations=     7 aa     -1.17349         1.68085         1.11942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11224821     iterations=    10 aa     -2.08260        0.708295        -2.38258    
guidesymopt> BEST orientation guidesym value     -20.67494663     for aa     -1.061463183       -0.4382902788         1.936661666     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3574427     RMS=    0.7875993879E-02
guidesymcheck> mean and sd:         0.4901580890        0.3646469276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6797179612        1.6797179612       -3.4292394132
guidesymcheck> mean and sd:         0.4427461558        0.3070405279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4187692451        2.4602539629       -2.5873611962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52009 E=    -119.657542249269     steps=  154 RMS= 0.74025E-02 Markov E=    -120.357442704657     t=     3144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52010 E=    -119.890891216380     steps=   91 RMS= 0.78867E-02 Markov E=    -120.357442704657     t=     3144.8
guidesymopt> initial guidesym value for identity orientation=    -20.30502187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31083730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60384597     iterations=    10 aa     -1.35516        -1.62281        0.242797E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30222924     iterations=     9 aa     -2.63207       -0.433562       -0.433141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29633324     iterations=     9 aa      1.11839       -0.306094         1.63669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42759251     iterations=     7 aa     -1.12135        0.856224        -1.94766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31083730     iterations=    15 aa     0.637172E-02    0.212006E-01    0.248080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40401256     iterations=    10 aa     -1.48267        0.745526E-01     1.94037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54240748     iterations=    11 aa     0.536004       -0.567349       -0.586543E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38734373     iterations=     9 aa      1.69052        0.353702        0.114502E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34335112     iterations=     9 aa    -0.105130        0.453150        0.875761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47798705     iterations=     6 aa     -1.19676         1.15294        -2.41987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29633324     iterations=     9 aa    -0.456689        -1.03316        -1.46964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89976495     iterations=     8 aa     -2.74662         1.08287        0.913869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31546209     iterations=    11 aa    -0.617675         2.67423        0.841141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06356319     iterations=    11 aa     0.215457       -0.334951        0.527741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31083730     iterations=    13 aa      3.06428        0.750905        0.275963E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67774600     iterations=    11 aa     0.294024        0.756571        0.900782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54240748     iterations=     9 aa    -0.190173       -0.898978        -1.87562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40401256     iterations=    10 aa      2.39361         1.00522         1.80522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12849157     iterations=     8 aa     -1.36257       -0.454505        -1.79620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37847346     iterations=     8 aa      1.08195        0.931885         1.38799    
guidesymopt> BEST orientation guidesym value     -20.67774600     for aa     0.2940236127        0.7565711411        0.9007822598     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8908912     RMS=    0.7886727307E-02
guidesymcheck> mean and sd:         0.4723463489        0.3453051616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8355241418        1.8355241418       -3.3290765678
guidesymcheck> mean and sd:         0.5063841122        0.4335796806 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.9842206745        2.8595761775       -3.7355977299
      18        2.2869908455        2.3181607757       -3.8039682020
guidesymcheck> suggest replacing atom       18 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52011 E=     -120.1446159105 steps=  154 RMS= 0.64244E-02                               t=     3144.9
guidesymcheck> suggest replacing atom       35 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52012 E=     -119.9482379253 steps=   92 RMS= 0.54900E-02                               t=     3145.0
guidesymcheck> new minimum improves the energy from     -119.8908912     to     -120.1446159    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52013 E=    -119.213516169318     steps=   90 RMS= 0.67006E-02 Markov E=    -120.144615910467     t=     3145.0
guidesymopt> initial guidesym value for identity orientation=    -20.33411244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55275023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26798401     iterations=     9 aa    -0.711854         1.13818        0.697832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58157592     iterations=    10 aa     -2.03983         1.91615        -1.08672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27153413     iterations=     8 aa    -0.425400        0.714083         2.13370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41307774     iterations=     9 aa    -0.946202        0.140797E-01     1.27537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07473704     iterations=     9 aa    -0.378361        -1.86172        -1.71054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26422450     iterations=    18 aa      2.70432         1.09648        -1.33483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29999879     iterations=    12 aa     -2.58558         1.47081       -0.412757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13486019     iterations=     7 aa    -0.327129        0.488962       -0.144001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38130830     iterations=    13 aa    -0.692984       -0.888429         2.59776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32696198     iterations=    25 aa      1.23435        0.943505E-01    0.833260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40095709     iterations=    10 aa      1.49615        0.937395        -1.52584    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40890022     iterations=    12 aa     0.404842       -0.750052        -1.00854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55275023     iterations=     8 aa    -0.787106       -0.845903        0.423726    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71334845     iterations=    11 aa     -1.59697         2.26187         1.32445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36303968     iterations=    13 aa     0.357115E-01    0.451378E-01    -2.13177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40095709     iterations=    15 aa      2.19598       -0.676451E-01    -2.26846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55275023     iterations=    14 aa    -0.290060         2.28317         1.33235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55464314     iterations=     9 aa     0.377808E-01     1.17132         1.50978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40095709     iterations=     8 aa     -1.57611        0.889745         1.64497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55464314     iterations=     8 aa      1.08285        0.175274       -0.970101    
guidesymopt> BEST orientation guidesym value     -20.71334845     for aa     -1.596972862         2.261870933         1.324453798     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1446159     RMS=    0.6700602277E-02
guidesymcheck> mean and sd:         0.4915202102        0.3672386197 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5316756666        0.4265081742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.9093190555        2.9827631095       -3.3110870696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52014 E=    -119.875670226282     steps=   92 RMS= 0.64620E-02 Markov E=    -120.144615910467     t=     3145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52015 E=    -119.859495515158     steps=  108 RMS= 0.63061E-02 Markov E=    -120.144615910467     t=     3145.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52016 E=    -120.419822007751     steps=   98 RMS= 0.78771E-02 Markov E=    -120.144615910467     t=     3145.2
guidesymopt> initial guidesym value for identity orientation=    -20.40837135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42942199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42942199     iterations=    16 aa    -0.352182E-01   -0.212466E-01    0.142372    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62083094     iterations=    14 aa    -0.718776        -1.27061         1.30326    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79603053     iterations=    14 aa      1.48172        -1.39064        0.168725    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79603053     iterations=    16 aa      2.03833         1.76073         1.67604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62083094     iterations=     7 aa     0.190298         2.16400         1.59981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42048241     iterations=     8 aa    -0.163081       -0.344845        -1.97386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76521133     iterations=    10 aa      1.28298        0.757026         2.34338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56882536     iterations=    14 aa     0.667119       -0.909977        -2.39645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42942199     iterations=     9 aa      3.07538       -0.447966       -0.369164E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83450362     iterations=     9 aa      1.10014        0.174423        -1.04202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37893161     iterations=    12 aa      1.65865        0.800077         1.62524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56311607     iterations=    11 aa      1.12466        0.732034         1.55828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34032613     iterations=    10 aa    -0.273242         1.45547        -1.05800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59997456     iterations=     8 aa     -1.32109         2.03110       -0.447964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51525996     iterations=     9 aa    -0.183005        -1.59868       -0.172360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64871760     iterations=    14 aa    -0.411786        0.738173        -1.01064    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15266858     iterations=     8 aa     -1.44692       -0.983469        0.501761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75271073     iterations=    15 aa    -0.661720       -0.827898        -2.11303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68058116     iterations=    10 aa     -1.91860        -1.35826       -0.147484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62083094     iterations=     9 aa     0.269175        -2.63797        -2.05772    
guidesymopt> BEST orientation guidesym value     -20.83450362     for aa      1.100135700        0.1744233441        -1.042019401     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4198220     RMS=    0.7877068823E-02
guidesymcheck> mean and sd:         0.4553739086        0.3579713771 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.6941445592        1.6941445592       -3.0280431439
      21        1.7792555803        1.7792555803       -3.4293411638
guidesymcheck> suggest replacing atom       21 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52017 E=     -119.4278585000 steps=   58 RMS= 0.69244E-02                               t=     3145.3
guidesymcheck> suggest replacing atom       16 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52018 E=     -120.6666298837 steps=   90 RMS= 0.79841E-02                               t=     3145.3
guidesymcheck> mean and sd:         0.4937956998        0.4614709785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        3.0159459707        4.7952015509       -3.3508144639
guidesymcheck> new minimum improves the energy from     -120.4198220     to     -120.6666299    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52019 E=    -120.714242447097     steps=   99 RMS= 0.55067E-02 Markov E=    -120.666629883719     t=     3145.4
guidesymopt> initial guidesym value for identity orientation=    -19.95270031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74553710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01603827     iterations=    12 aa     0.827259E-01    0.137156        -1.19585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79224303     iterations=     9 aa      2.00743         1.69366       -0.580843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36173347     iterations=    18 aa     0.148428        -2.22398        0.761428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86583060     iterations=    14 aa      1.50155         1.18564        -1.64016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98355918     iterations=     9 aa    -0.518606         1.60310        -2.19001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34907497     iterations=    17 aa    -0.183568        -2.15149        0.880672    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11260589     iterations=    15 aa     0.703080       -0.513381E-01     2.14145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95728439     iterations=    14 aa    -0.956029        -1.16678         1.01566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01603827     iterations=    14 aa    -0.588453E-01    -2.99063       -0.171669E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36173347     iterations=    20 aa      1.04220        0.319358        -1.23042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90680787     iterations=    12 aa      1.24305        0.742654        -1.31699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86583060     iterations=    14 aa     0.692926         1.55734       -0.958162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90049554     iterations=     7 aa      1.50423         2.30692        0.137751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36173347     iterations=    19 aa      1.26346       -0.420920        -2.30741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44815935     iterations=    10 aa     0.340570       -0.662820       -0.961005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29431947     iterations=     9 aa     0.165356E-01     2.19507       -0.865352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20542872     iterations=     8 aa      2.08148        0.684224         1.46601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28419965     iterations=     7 aa     -1.38118       -0.894294         2.84116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29028468     iterations=    15 aa    -0.571188         1.06612       -0.659410E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44815935     iterations=    10 aa     0.618662       -0.359989        0.126907    
guidesymopt> BEST orientation guidesym value     -20.74553710     for aa      1.989949194         1.026358943       -0.1508910809     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7142424     RMS=    0.5506662721E-02
guidesymcheck> mean and sd:         0.4823726245        0.3923732503 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.8392708903        1.8392708903       -3.0974998210
      24        1.8789797476        1.8789797476       -3.4473061422
guidesymcheck> suggest replacing atom       24 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52020 E=     -120.7145798493 steps=   39 RMS= 0.48051E-02                               t=     3145.5
guidesymcheck> suggest replacing atom       21 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52021 E=     -119.6336960145 steps=  123 RMS= 0.76071E-02                               t=     3145.5
guidesymcheck> mean and sd:         0.4741760025        0.4005922993 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.3374382637        4.1767091541       -3.2449638510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52022 E=    -120.152459852216     steps=   86 RMS= 0.62136E-02 Markov E=    -120.714242447097     t=     3145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52023 E=    -119.479883049737     steps=  104 RMS= 0.74042E-02 Markov E=    -120.714242447097     t=     3145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52024 E=    -120.393929816259     steps=   66 RMS= 0.51819E-02 Markov E=    -120.714242447097     t=     3145.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52025 E=    -120.293662679703     steps=   89 RMS= 0.77665E-02 Markov E=    -120.714242447097     t=     3145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52026 E=    -120.552798050599     steps=   99 RMS= 0.70160E-02 Markov E=    -120.714242447097     t=     3145.8
guidesymopt> initial guidesym value for identity orientation=    -19.90730322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93738245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39719423     iterations=    17 aa    -0.581211E-01     2.38708       -0.748468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20082271     iterations=    10 aa    -0.826159        0.867327         1.97401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93480785     iterations=    12 aa    -0.958369        0.710350        -1.27785    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18479756     iterations=    14 aa     0.781902         1.55005       -0.676161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20763743     iterations=     6 aa    -0.517706        0.333737         2.19722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08078435     iterations=    17 aa     0.934268E-03    0.165022        0.991459E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93738245     iterations=    10 aa    -0.960551         2.44792         1.27070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59329510     iterations=     9 aa      1.64860        -1.22970        0.207873    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93738245     iterations=    24 aa      2.32570       -0.287709       -0.793817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59329510     iterations=    14 aa     -1.26254       -0.633037         2.22378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05942866     iterations=     7 aa    -0.748649        0.812755E-01    0.808796    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93738245     iterations=    15 aa     0.945192         2.07170        0.563360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55744936     iterations=    11 aa     0.427105         2.61837       -0.931470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35379940     iterations=    12 aa    -0.659223        0.879655         2.37016    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93738245     iterations=    15 aa      2.19315        0.509249       -0.432596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14718798     iterations=    14 aa    -0.197477       -0.993673E-01   -0.712395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96009147     iterations=    12 aa      1.42850        0.870709        -1.66990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39719423     iterations=     9 aa      1.01641        0.239673         1.92994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25905481     iterations=    27 aa    -0.935266         1.65991        0.911196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14718798     iterations=    14 aa     -2.33752         2.07793        0.339663    
guidesymopt> BEST orientation guidesym value     -20.93738245     for aa      2.193152364        0.5092493096       -0.4325956833     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5527981     RMS=    0.7016044903E-02
guidesymcheck> mean and sd:         0.4248774533        0.3348190210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6149806085        1.6149806085       -3.3352691068
guidesymcheck> mean and sd:         0.4296944241        0.3803942122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3832329507        2.9600446238       -1.9762772841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52027 E=    -120.651612001729     steps=   64 RMS= 0.71921E-02 Markov E=    -120.552798050599     t=     3145.9
guidesymopt> initial guidesym value for identity orientation=    -20.03540712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88593763    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27255368     iterations=    10 aa     0.302388        0.814792         1.77425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73648596     iterations=    22 aa    -0.588083         2.41685       -0.598921    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71346475     iterations=    10 aa    -0.829341        0.781684        0.148268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16912187     iterations=    11 aa     0.274473       -0.178461        0.708874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16912187     iterations=    11 aa     0.295510       -0.151410        0.913022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91246024     iterations=     7 aa      1.58213       -0.880423        -1.02197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17852769     iterations=    13 aa     -1.31900        -2.56476        0.252723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06057378     iterations=    15 aa     -1.25519       -0.871705         1.59201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34100553     iterations=    10 aa     -2.59876        0.770489        0.740507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63623686     iterations=     8 aa    -0.653958        -1.94330        0.500910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71346475     iterations=    10 aa      2.20211        0.893394         1.43042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19010066     iterations=    17 aa      1.33231       -0.885186       -0.615693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45735986     iterations=    14 aa     0.508840         1.44059        -1.35953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45735986     iterations=     9 aa      1.51968       -0.995711        0.724183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17852769     iterations=     8 aa     -2.66259       -0.992420       -0.539527E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35203320     iterations=     9 aa      1.16235        -1.14916         1.29523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73648596     iterations=    31 aa    -0.877123         2.29333       -0.490767    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88593763     iterations=    10 aa     0.141284         2.41296        0.942991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63623686     iterations=     9 aa     -2.12765         1.36382        -1.57972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16912187     iterations=     9 aa    -0.269677       -0.338983        -2.58837    
guidesymopt> BEST orientation guidesym value     -20.88593763     for aa     0.1412844482         2.412955481        0.9429913922     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6516120     RMS=    0.7192126853E-02
guidesymcheck> mean and sd:         0.4495174159        0.3382171620 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4183829281        0.3179819183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8789449375        2.3729062274       -2.2739037930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52028 E=    -120.652480587172     steps=   60 RMS= 0.47702E-02 Markov E=    -120.651612001729     t=     3145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52029 E=    -119.916885746444     steps=   62 RMS= 0.63240E-02 Markov E=    -120.652480587172     t=     3146.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52030 E=    -120.076421878977     steps=  110 RMS= 0.77305E-02 Markov E=    -120.652480587172     t=     3146.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52031 E=    -120.930376336738     steps=  135 RMS= 0.71649E-02 Markov E=    -120.652480587172     t=     3146.1
guidesymopt> initial guidesym value for identity orientation=    -20.10963376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19740915    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54977674     iterations=    12 aa     0.882930        0.224367         1.77724    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54977674     iterations=    12 aa     0.735602E-01   -0.868275        -1.49200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22915658     iterations=     7 aa      2.13685        -2.13003       -0.589669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14174693     iterations=     8 aa    -0.310097       -0.908796        -1.04644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29123581     iterations=    16 aa     0.306869       -0.571521        0.428857    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14174693     iterations=     8 aa     -1.30114       -0.370397        -2.75261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54308346     iterations=     7 aa    -0.853276        0.731937        0.171778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93919701     iterations=     6 aa    -0.744102        -2.83352        0.308168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52789074     iterations=    14 aa    -0.929520        0.606191        -2.06927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50732310     iterations=    20 aa     -2.15438        0.587325        -1.12845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94714848     iterations=    20 aa     -2.57080         1.04525       -0.130627E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01258353     iterations=    26 aa     -1.72973        0.335617       -0.702070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50732310     iterations=    10 aa     -2.04822       -0.358267       -0.622828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29123581     iterations=    12 aa    -0.489115       -0.574377        -1.87445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44856306     iterations=    14 aa     -1.49582        -1.62119        0.360459E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88166656     iterations=     8 aa     -1.24232        0.399152E-03    0.350010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39288539     iterations=    11 aa     0.486428E-01     1.36291        -1.16144    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24054033     iterations=     7 aa      1.35658        0.610029        -2.92727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54308346     iterations=    13 aa     0.975209        -1.78643       -0.336257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14998666     iterations=    14 aa    -0.518525        -1.17483       -0.322192    
guidesymopt> BEST orientation guidesym value     -20.54977674     for aa     0.7356021084E-01   -0.8682751671        -1.491998230     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9303763     RMS=    0.7164887427E-02
guidesymcheck> mean and sd:         0.4612292942        0.3123078405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5753238127        1.5753238127       -3.6924176477
guidesymcheck> mean and sd:         0.4892428940        0.3857641156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.5226999195        4.0980237322       -3.6924176477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52032 E=    -120.188111261826     steps=  100 RMS= 0.54877E-02 Markov E=    -120.930376336738     t=     3146.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52033 E=    -119.541002782792     steps=  115 RMS= 0.79179E-02 Markov E=    -120.930376336738     t=     3146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52034 E=    -120.809948876740     steps=   97 RMS= 0.73696E-02 Markov E=    -120.930376336738     t=     3146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52035 E=    -120.932616188713     steps=   67 RMS= 0.53284E-02 Markov E=    -120.930376336738     t=     3146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52036 E=    -119.834721949278     steps=  104 RMS= 0.78691E-02 Markov E=    -120.932616188713     t=     3146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52037 E=    -120.148555958985     steps=  107 RMS= 0.52152E-02 Markov E=    -120.932616188713     t=     3146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52038 E=    -120.864662060731     steps=  117 RMS= 0.75792E-02 Markov E=    -120.932616188713     t=     3146.6
guidesymopt> initial guidesym value for identity orientation=    -20.13988242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77875270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17390464     iterations=     8 aa    -0.425982        -2.94100       -0.465467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36904350     iterations=    17 aa      1.95356        0.272745        -1.93530    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54415733     iterations=    12 aa     -1.03280        0.148966         1.16828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77875270     iterations=    16 aa    -0.637392       -0.726788        0.381586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40530743     iterations=    10 aa     0.504808E-01     2.03449        -2.00084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36904350     iterations=     7 aa     -2.31646        0.692065        -2.34573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92189022     iterations=     9 aa     -2.34883       -0.920637        0.418839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55742695     iterations=     6 aa     -1.89637         1.10274        0.529332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40530743     iterations=     8 aa    -0.394685        -2.14445        -2.16961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40530743     iterations=    11 aa     -1.20623        -1.39801         1.64131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66285703     iterations=    12 aa     -1.22560        -1.71692        0.341857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36904350     iterations=    11 aa      1.99259        0.197958        -1.98439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23099551     iterations=    11 aa     0.172456        -2.16631       -0.260726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54415733     iterations=    11 aa      2.27054         1.12220         1.27599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55742695     iterations=    19 aa      1.08833       -0.192891         1.47334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53643561     iterations=    14 aa    -0.453329         2.27671       -0.708219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66285703     iterations=     9 aa      1.04333        -1.05808        -2.54812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66285703     iterations=    18 aa     -2.21081        0.687471        -1.10606    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54415733     iterations=    15 aa     -1.10802       -0.146960         1.66213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54415733     iterations=     8 aa    -0.385894        0.925369       -0.722318    
guidesymopt> BEST orientation guidesym value     -20.77875270     for aa     -1.025630401        0.2383617809E-02    -1.185817081     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8646621     RMS=    0.7579234395E-02
guidesymcheck> mean and sd:         0.4690946711        0.3973741271 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.8301914161        1.8301914161       -3.7564957495
      21        2.4278554744        2.4278554744       -3.2928216900
guidesymcheck> suggest replacing atom       21 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52039 E=     -119.3198495685 steps=   54 RMS= 0.55974E-02                               t=     3146.6
guidesymcheck> suggest replacing atom       19 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52040 E=     -120.0674544230 steps=   73 RMS= 0.60940E-02                               t=     3146.7
guidesymcheck> mean and sd:         0.4367892331        0.2729058585 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52041 E=    -120.064761165733     steps=   84 RMS= 0.75735E-02 Markov E=    -120.864662060731     t=     3146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52042 E=    -120.209660794521     steps=   77 RMS= 0.78003E-02 Markov E=    -120.864662060731     t=     3146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52043 E=    -119.809335411207     steps=   60 RMS= 0.77805E-02 Markov E=    -120.864662060731     t=     3146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52044 E=    -120.801431262202     steps=   95 RMS= 0.62674E-02 Markov E=    -120.864662060731     t=     3146.8
guidesymopt> initial guidesym value for identity orientation=    -19.92552473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79964362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25238549     iterations=    11 aa     -1.02700         1.38921         1.15028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58437011     iterations=    13 aa     0.599751       -0.471444       -0.121179E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03301714     iterations=    28 aa    -0.329502       -0.103618         1.51245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37019911     iterations=    12 aa    -0.478184        0.828404       -0.451185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19968188     iterations=    17 aa    -0.305735         2.55164       -0.886821E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61701307     iterations=    21 aa     0.445341        -2.32676         1.22055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14301613     iterations=     9 aa      1.39965       -0.756656       -0.512974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95780576     iterations=    12 aa    -0.252872E-01    -1.33936        0.928904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49969326     iterations=     7 aa     -1.13258         2.59989         1.14053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38663759     iterations=    10 aa     -2.38437        -1.19553         1.41714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58437011     iterations=    17 aa     0.662610       -0.382581        0.259010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14382315     iterations=    15 aa     0.809030        -1.40249        -1.28651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31105762     iterations=     8 aa     -1.37694       -0.717417         2.17823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93025562     iterations=     8 aa      1.26085        0.753489        0.237601E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31699918     iterations=    18 aa    -0.789404        0.798831        0.388414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31105762     iterations=    20 aa    -0.331708         1.20021       -0.863885    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79964362     iterations=    22 aa     0.309686         2.29841        0.840772    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00349813     iterations=    11 aa      1.48064        -1.25513        -1.18994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19968188     iterations=    14 aa     0.898479         2.47197       -0.428846    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79964362     iterations=    10 aa      2.25715       -0.947799        -1.11309    
guidesymopt> BEST orientation guidesym value     -20.79964362     for aa      2.257148721       -0.9477990957        -1.113087745     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8014313     RMS=    0.6267380437E-02
guidesymcheck> mean and sd:         0.4342026880        0.2774092297 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4693776151        0.3726602152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1460834314        2.8314947277       -3.3405558479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52045 E=    -120.191298765444     steps=   97 RMS= 0.56207E-02 Markov E=    -120.801431262202     t=     3146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52046 E=    -120.317221915885     steps=   93 RMS= 0.61833E-02 Markov E=    -120.801431262202     t=     3147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52047 E=    -120.068890654079     steps=   78 RMS= 0.66809E-02 Markov E=    -120.801431262202     t=     3147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52048 E=    -119.925638677826     steps=   96 RMS= 0.79847E-02 Markov E=    -120.801431262202     t=     3147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52049 E=    -120.800826834802     steps=   66 RMS= 0.73142E-02 Markov E=    -120.801431262202     t=     3147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52050 E=    -119.518368435645     steps=  157 RMS= 0.73224E-02 Markov E=    -120.800826834802     t=     3147.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52051 E=    -120.280267314007     steps=  102 RMS= 0.79379E-02 Markov E=    -120.800826834802     t=     3147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52052 E=    -120.142850658360     steps=   78 RMS= 0.66656E-02 Markov E=    -120.800826834802     t=     3147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52053 E=    -120.339078150980     steps=  122 RMS= 0.75374E-02 Markov E=    -120.800826834802     t=     3147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52054 E=    -119.867264638139     steps=   81 RMS= 0.72122E-02 Markov E=    -120.800826834802     t=     3147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52055 E=    -120.801706668597     steps=   70 RMS= 0.72502E-02 Markov E=    -120.800826834802     t=     3147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52056 E=    -120.052453791778     steps=  115 RMS= 0.68076E-02 Markov E=    -120.801706668597     t=     3147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52057 E=    -120.785200941616     steps=   57 RMS= 0.76684E-02 Markov E=    -120.801706668597     t=     3147.6
guidesymopt> initial guidesym value for identity orientation=    -20.04970658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82977029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37930093     iterations=    22 aa      1.21313        -1.85741       -0.298262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09199068     iterations=     8 aa     0.205127        0.894601        0.476046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46241919     iterations=     7 aa      1.93061         2.01395       -0.750739    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82977029     iterations=    10 aa      2.30275       -0.175235       -0.838562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42613257     iterations=    27 aa      1.75775        -2.06037         1.57229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54733329     iterations=    15 aa     -2.44691       -0.138618         1.09430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40174856     iterations=    16 aa    -0.679990E-01     1.56643        0.245286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16505277     iterations=    15 aa    -0.161621        0.302814        -3.25635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78230379     iterations=    10 aa     -3.06420        0.711106       -0.737356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95362705     iterations=     8 aa     0.225179       -0.476733E-01    -1.23042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15149522     iterations=    13 aa    -0.414104        0.277090        -2.29914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60113029     iterations=    12 aa     -2.29759        -1.35862        0.970327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42613257     iterations=     9 aa     -2.11990       -0.390733       -0.636970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34609716     iterations=    11 aa     -1.32904       -0.947990         2.41228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95362705     iterations=     9 aa    -0.834282E-01    0.300374         2.84983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16505277     iterations=     8 aa    -0.222974        0.129228E-01    -1.22510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95362705     iterations=    10 aa     -1.18737        -2.72872        0.220077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34553220     iterations=    15 aa      1.32676        -2.01228       -0.340898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99258179     iterations=    12 aa     0.705857        -2.19833        -1.89438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34609716     iterations=    16 aa     -1.29716        0.357412E-01     1.36939    
guidesymopt> BEST orientation guidesym value     -20.82977029     for aa    -0.5932697448       -0.7734062450        0.4207344845     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7852009     RMS=    0.7668377226E-02
guidesymcheck> mean and sd:         0.5012189193        0.3917206848 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0143707304        2.0143707304       -3.3136320582
guidesymcheck> mean and sd:         0.4330043789        0.2697353206 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52058 E=    -118.419682288113     steps=  131 RMS= 0.75265E-02 Markov E=    -120.785200941616     t=     3147.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52059 E=    -119.592403231411     steps=  141 RMS= 0.68529E-02 Markov E=    -120.785200941616     t=     3147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52060 E=    -120.326003862869     steps=  101 RMS= 0.65052E-02 Markov E=    -120.785200941616     t=     3147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52061 E=    -120.415103582048     steps=   95 RMS= 0.69305E-02 Markov E=    -120.785200941616     t=     3147.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52062 E=    -119.202341449295     steps=   89 RMS= 0.67811E-02 Markov E=    -120.785200941616     t=     3147.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52063 E=    -120.045278983313     steps=   91 RMS= 0.75434E-02 Markov E=    -120.785200941616     t=     3148.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52064 E=    -119.796805658004     steps=   97 RMS= 0.79259E-02 Markov E=    -120.785200941616     t=     3148.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52065 E=    -120.785755163584     steps=   70 RMS= 0.57715E-02 Markov E=    -120.785200941616     t=     3148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52066 E=    -120.013845657666     steps=   56 RMS= 0.51670E-02 Markov E=    -120.785755163584     t=     3148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52067 E=    -120.785917666121     steps=   60 RMS= 0.38377E-02 Markov E=    -120.785755163584     t=     3148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52068 E=    -120.603492053343     steps=   66 RMS= 0.76503E-02 Markov E=    -120.785917666121     t=     3148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52069 E=    -120.785750451770     steps=  109 RMS= 0.45052E-02 Markov E=    -120.785917666121     t=     3148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52070 E=    -120.633297234161     steps=   82 RMS= 0.78145E-02 Markov E=    -120.785750451770     t=     3148.3
guidesymopt> initial guidesym value for identity orientation=    -20.48683938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56748865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56748865     iterations=    19 aa    -0.261529E-01   -0.565629E-01    0.769373    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59407561     iterations=    10 aa     -2.39896        0.490464        0.734669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07133717     iterations=     6 aa      2.17928       -0.623626         1.63315    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68316591     iterations=    11 aa     0.921579        -1.43374        -2.90277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59407561     iterations=     9 aa     -1.28910         1.93083       -0.187409E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00646230     iterations=     9 aa     -2.67291       -0.982453       -0.648334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56748865     iterations=    14 aa    -0.391443E-01   -0.467018E-01    0.240548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66380884     iterations=    12 aa    -0.342400        -1.11658        -2.24926    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59407561     iterations=    16 aa    -0.467572       -0.882709        -2.04220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48916437     iterations=     8 aa     0.710569        -1.74092        -1.49790    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68316591     iterations=     8 aa     -2.07653       -0.503571       -0.556042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55742158     iterations=    15 aa      1.00246       -0.647678E-01    -1.68960    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68316591     iterations=    11 aa     0.304337         1.07113         1.06833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11068672     iterations=     7 aa     0.218066        0.156885        0.964868E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68316591     iterations=     8 aa     -2.20020        0.880257        -1.21803    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68316591     iterations=    14 aa     -1.68803        -1.22947       -0.872199E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68316591     iterations=    21 aa     0.368236         1.03768        0.953619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32483407     iterations=    22 aa     0.772895         1.02671        0.525345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26422731     iterations=    14 aa     -1.82923        0.663439         1.96018    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68316591     iterations=    14 aa     -1.37011        -1.58180        0.188921    
guidesymopt> BEST orientation guidesym value     -20.68316591     for aa     0.3043367419         1.071127632         1.068331011     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6332972     RMS=    0.7814482000E-02
guidesymcheck> mean and sd:         0.4905125022        0.3651035941 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5172185915        0.4186826440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0266913444        2.9545311488       -3.2481817326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52071 E=    -119.773488923923     steps=   75 RMS= 0.61338E-02 Markov E=    -120.633297234161     t=     3148.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52072 E=    -120.567394446840     steps=   75 RMS= 0.77649E-02 Markov E=    -120.633297234161     t=     3148.4
guidesymopt> initial guidesym value for identity orientation=    -20.58917941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62612010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64353395     iterations=     8 aa     -1.89487        -2.71861       -0.114330    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64647041     iterations=     8 aa     -1.28332       -0.485871        0.400066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25071193     iterations=    11 aa      2.11374       -0.158299        -1.64114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62084876     iterations=    11 aa    -0.451439       -0.190980       -0.849910    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67773461     iterations=    12 aa      1.32036         1.27954         1.41716    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86104205     iterations=    11 aa    -0.771893       -0.351277       -0.164381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55998581     iterations=    12 aa     0.195495        0.885538        -2.13944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67773461     iterations=     7 aa     0.920944        -1.53799        -1.27323    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86996827     iterations=     9 aa    -0.411055        0.925038       -0.571915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64647041     iterations=     8 aa      1.74386        0.367745        0.121265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59089290     iterations=     8 aa    -0.200961        -1.54532        -2.12467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63107278     iterations=     7 aa     -1.07559         1.55587        -1.19857    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25071193     iterations=    12 aa    -0.163480        -1.39611        0.539934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25071193     iterations=    13 aa      2.13184       -0.241540        -1.68415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47546296     iterations=     7 aa     -1.38534       -0.951233        -1.53986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47546296     iterations=    11 aa      2.29824        0.535350         2.55006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86104205     iterations=    10 aa     0.576502        -1.12250         2.79698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43978296     iterations=     8 aa    -0.165864        -1.52164       -0.460773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53012891     iterations=     9 aa      1.48281        0.141800       -0.173292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52762877     iterations=    12 aa    -0.803736E-01   -0.710886        0.391277    
guidesymopt> BEST orientation guidesym value     -20.86996827     for aa    -0.4110552457        0.9250384849       -0.5719154973     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5673944     RMS=    0.7764947591E-02
guidesymcheck> mean and sd:         0.4570824057        0.2821478017 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4934648536        1.4934648536       -3.4935475590
guidesymcheck> mean and sd:         0.4452633808        0.2414694937 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52073 E=    -118.386090895129     steps=  126 RMS= 0.77434E-02 Markov E=    -120.567394446840     t=     3148.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52074 E=    -120.488001956106     steps=  109 RMS= 0.74581E-02 Markov E=    -120.567394446840     t=     3148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52075 E=    -119.922502909226     steps=  117 RMS= 0.40893E-02 Markov E=    -120.567394446840     t=     3148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52076 E=    -118.256883870004     steps=   78 RMS= 0.68767E-02 Markov E=    -120.567394446840     t=     3148.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52077 E=    -121.133374518257     steps=   78 RMS= 0.58006E-02 Markov E=    -120.567394446840     t=     3148.8
guidesymopt> initial guidesym value for identity orientation=    -20.30296809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90926444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24537155     iterations=     5 aa      1.21981        0.141952       -0.685301E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07470101     iterations=    12 aa      2.06684       -0.709778        0.626373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79244300     iterations=    18 aa      1.03285       -0.301674         1.25848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53970544     iterations=    13 aa      1.18556        -1.26494       -0.877149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90926444     iterations=    15 aa      2.01183         1.00893       -0.225448    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08658420     iterations=     9 aa     0.264677        -2.38112         1.04972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27543218     iterations=    11 aa    -0.586279         1.20101        0.135217    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08658420     iterations=    14 aa     -2.04213       -0.804175       -0.371280    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08658420     iterations=    11 aa     0.599025        0.772635        0.385836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07470101     iterations=     8 aa      1.86548         2.20695         1.59922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87601538     iterations=    25 aa      1.00796        0.384170         2.11020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90926444     iterations=     8 aa    -0.499242       -0.767179        0.596186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32269734     iterations=     9 aa     -1.38684        0.390732       -0.691049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90926444     iterations=     7 aa     -1.00213        0.384063        -1.91400    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08658420     iterations=    19 aa     0.272774        0.990792         1.10078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51099782     iterations=    17 aa     0.623815         1.99142         2.29104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33900103     iterations=    11 aa     -1.44319        0.564576        0.438013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26640027     iterations=    10 aa     0.254119        0.459602        0.199052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45221757     iterations=     8 aa     0.385525        -1.61413        0.442598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79244300     iterations=    19 aa    -0.100694        -1.07075        -1.25445    
guidesymopt> BEST orientation guidesym value     -21.08658420     for aa     0.2646767981        -2.381121150         1.049723905     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1333745     RMS=    0.5800593140E-02
guidesymcheck> mean and sd:         0.4259560285        0.3045297230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4985856327        1.4985856327       -3.3996311991
guidesymcheck> mean and sd:         0.4290211370        0.2981278845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3975528294        2.2391118193       -3.5568659196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52078 E=    -119.415265338048     steps=   89 RMS= 0.46402E-02 Markov E=    -121.133374518257     t=     3148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52079 E=    -120.412862385754     steps=   99 RMS= 0.59632E-02 Markov E=    -121.133374518257     t=     3148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52080 E=    -120.555456212279     steps=   56 RMS= 0.77281E-02 Markov E=    -121.133374518257     t=     3148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52081 E=    -119.275034223441     steps=   73 RMS= 0.54740E-02 Markov E=    -121.133374518257     t=     3149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52082 E=    -119.970982198518     steps=  108 RMS= 0.70731E-02 Markov E=    -121.133374518257     t=     3149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52083 E=    -119.471996984759     steps=   69 RMS= 0.49956E-02 Markov E=    -121.133374518257     t=     3149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52084 E=    -120.302110851447     steps=   89 RMS= 0.47875E-02 Markov E=    -121.133374518257     t=     3149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52085 E=    -120.290072971897     steps=   75 RMS= 0.68766E-02 Markov E=    -121.133374518257     t=     3149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52086 E=    -120.806595600589     steps=   73 RMS= 0.43626E-02 Markov E=    -121.133374518257     t=     3149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52087 E=    -120.139314785682     steps=   71 RMS= 0.57275E-02 Markov E=    -121.133374518257     t=     3149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52088 E=    -121.132745996437     steps=   56 RMS= 0.51892E-02 Markov E=    -121.133374518257     t=     3149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52089 E=    -120.467867153864     steps=   94 RMS= 0.54219E-02 Markov E=    -121.132745996437     t=     3149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52090 E=    -120.624691404868     steps=   78 RMS= 0.59391E-02 Markov E=    -121.132745996437     t=     3149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52091 E=    -120.585973840869     steps=   61 RMS= 0.59102E-02 Markov E=    -121.132745996437     t=     3149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52092 E=    -119.830258414309     steps=   77 RMS= 0.71465E-02 Markov E=    -121.132745996437     t=     3149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52093 E=    -121.132505940452     steps=   88 RMS= 0.78836E-02 Markov E=    -121.132745996437     t=     3149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52094 E=    -121.132313915537     steps=   50 RMS= 0.77495E-02 Markov E=    -121.132505940452     t=     3149.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52095 E=    -121.194615429440     steps=   77 RMS= 0.77627E-02 Markov E=    -121.132313915537     t=     3149.6
guidesymopt> initial guidesym value for identity orientation=    -20.38493343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83513374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70031315     iterations=    13 aa      1.27707        0.820613E-01    -2.06886    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87758290     iterations=    19 aa     -2.41346       -0.746598         1.05919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45258435     iterations=     9 aa     -2.44913         1.87627       -0.139178E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92393295     iterations=     9 aa    -0.121890E-01    -2.25326       -0.851044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87758290     iterations=    21 aa     0.819502       -0.378794        0.657762    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98730109     iterations=     9 aa     -2.10260         1.54574        -1.29490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92393295     iterations=    11 aa      1.84265         2.19051         1.58220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83513374     iterations=    18 aa     0.645431         2.20651        0.665015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28111684     iterations=    13 aa     0.667355        -1.23099        -1.32875    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98730109     iterations=    12 aa     0.588823        -2.42164         1.15227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83513374     iterations=     8 aa    -0.925647        0.961852        -2.65342    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98730109     iterations=    16 aa     -1.30721         2.70129        -1.49604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42406727     iterations=    12 aa     -1.41816       -0.532310        0.691900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87758290     iterations=    19 aa     0.487068       -0.746368       -0.386547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83513374     iterations=    16 aa     0.899021         2.08196        0.537244    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98730109     iterations=    14 aa      1.31862        -2.31955         1.34816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92393295     iterations=    14 aa    -0.226866E-01     1.10284        -1.30147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34944232     iterations=    14 aa      1.24328         1.42330         1.01357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83513374     iterations=    18 aa     -1.02158        0.530735        -2.09788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92393295     iterations=    15 aa      1.61453        -1.38569        0.145409    
guidesymopt> BEST orientation guidesym value     -20.98730109     for aa      1.318622199        -2.319550042         1.348162770     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1946154     RMS=    0.7762726498E-02
guidesymcheck> mean and sd:         0.4413268922        0.3274036347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4239801121        1.4239801121       -3.3843746717
guidesymcheck> mean and sd:         0.4270424433        0.3054623019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4239801121        2.1816701463       -3.6802575171
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52096 E=    -120.500621832724     steps=   80 RMS= 0.62516E-02 Markov E=    -121.194615429440     t=     3149.7
guidesymopt> initial guidesym value for identity orientation=    -20.48748420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09952400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28117212     iterations=     8 aa      1.47686        -1.48821        0.687936E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59843771     iterations=    16 aa      1.19083       -0.194533E-01   -0.718334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45448695     iterations=    11 aa     -1.14746         1.68534        0.980259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09952400     iterations=     9 aa    -0.306443       -0.911681         1.23017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09952400     iterations=     9 aa    -0.921281        0.679943        -2.23489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09952400     iterations=    19 aa    -0.967640        0.387356        -1.78052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54678523     iterations=     9 aa     0.204847        -1.53184        -1.89237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45950836     iterations=     6 aa     0.228434       -0.364227        -3.10285    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28019841     iterations=    10 aa     -2.08464        0.982529        0.326724    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28019841     iterations=    18 aa    -0.649354         2.25435       -0.547731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53437388     iterations=    17 aa    -0.655460E-02    0.659993        -1.07079    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36058309     iterations=    12 aa     -1.16851        -1.88767        0.305028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.28019841     iterations=    15 aa    -0.152517       -0.988545        -1.80033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81329302     iterations=    10 aa      2.12375       -0.233604        -1.18232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54678523     iterations=     9 aa     0.130062        -1.56833        -1.96997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09952400     iterations=    21 aa    -0.767793       -0.463793       -0.752615E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.28019841     iterations=    25 aa    -0.150614       -0.988237        -1.79699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.28117212     iterations=    12 aa      2.27041         1.03153         1.37386    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36058309     iterations=    16 aa     0.275534        0.944035         1.00520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09952400     iterations=    13 aa      1.79273         1.35249        0.675380E-01
guidesymopt> BEST orientation guidesym value     -21.36058309     for aa     0.2755339697        0.9440353315         1.005199151     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5006218     RMS=    0.6251556486E-02
guidesymcheck> mean and sd:         0.3969094121        0.2752460377 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4103036832        0.3317193142 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.4637304266        2.1478911857       -3.6582393956
       8        1.4729988285        1.8908724171       -3.3074956891
guidesymcheck> suggest replacing atom        8 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52097 E=     -119.1547424199 steps=   55 RMS= 0.71403E-02                               t=     3149.8
guidesymcheck> suggest replacing atom       38 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52098 E=     -120.8808234979 steps=  134 RMS= 0.77782E-02                               t=     3149.9
guidesymcheck> new minimum improves the energy from     -120.5006218     to     -120.8808235    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52099 E=    -120.245886790621     steps=  134 RMS= 0.66372E-02 Markov E=    -120.880823497892     t=     3149.9
guidesymopt> initial guidesym value for identity orientation=    -20.33275043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11170196    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97051082     iterations=    11 aa     -1.19984       -0.657003         2.38061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61000620     iterations=    10 aa     -1.35738        0.348609       -0.371881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97051082     iterations=    12 aa    -0.378857E-01     1.09999        -1.25738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84473501     iterations=    17 aa      1.68562        -2.16913        -1.22181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97051082     iterations=    10 aa     0.262451         1.14895        -1.71595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75330192     iterations=    11 aa     -2.11848        0.456560E-01     1.04545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70874082     iterations=    14 aa      2.05700        -1.55881        -1.57992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17703534     iterations=     8 aa    -0.666406        0.381116         2.20504    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11328426     iterations=     9 aa     -2.32996        0.685324        -1.07569    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97051082     iterations=    13 aa    -0.319445        0.999094       -0.762075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44277117     iterations=    10 aa      3.29336       -0.455267       -0.420204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84473501     iterations=     9 aa    -0.403918       -0.803205         1.14086    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11170196     iterations=    11 aa      1.23396         2.33550        -1.21753    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11170196     iterations=    17 aa    -0.160289         2.36828       -0.769802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70997547     iterations=    11 aa      1.09756        -1.38524         1.05021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62196376     iterations=    10 aa     0.428190         1.65211       -0.404353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44113028     iterations=     8 aa      1.23611        -1.00829        -1.04119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97051082     iterations=    13 aa      1.36190         2.81024         1.61620    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11328426     iterations=    19 aa      1.07629       -0.187188        -1.65916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97051082     iterations=     9 aa      2.26693         1.15220         1.37646    
guidesymopt> BEST orientation guidesym value     -21.11328426     for aa      1.076288389       -0.1871883853        -1.659155949     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8808235     RMS=    0.6637249026E-02
guidesymcheck> mean and sd:         0.4271232692        0.3263456448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4640000192        1.4640000192       -3.4830950596
guidesymcheck> mean and sd:         0.4215396085        0.3159314353 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52100 E=    -119.602401205428     steps=  109 RMS= 0.77397E-02 Markov E=    -120.880823497892     t=     3150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52101 E=    -119.955127853830     steps=  169 RMS= 0.69172E-02 Markov E=    -120.880823497892     t=     3150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52102 E=    -120.878808647472     steps=   74 RMS= 0.66602E-02 Markov E=    -120.880823497892     t=     3150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52103 E=    -121.539157211966     steps=   89 RMS= 0.76454E-02 Markov E=    -120.878808647472     t=     3150.2
guidesymopt> initial guidesym value for identity orientation=    -20.06032684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62640983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17591026     iterations=    13 aa     0.986935        -1.00323       -0.461674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32972005     iterations=     7 aa     0.946511        -1.96357        -1.73942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57859503     iterations=    18 aa      1.97562         1.17783        0.700857E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35934011     iterations=     8 aa     -1.37882        -1.23779        -1.16700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11255415     iterations=     8 aa     0.150853        -1.21117       -0.240743E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94635632     iterations=    25 aa      3.14305       -0.803066         1.51442    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94635632     iterations=     6 aa      1.01944        -2.27049         1.20242    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94635632     iterations=    16 aa     -2.37444        0.554955        -1.12578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25948953     iterations=    13 aa     0.906369        -1.23406        0.995946    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04173875     iterations=    13 aa    -0.805131       -0.949747       -0.647079    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94635632     iterations=    12 aa     0.798839        -2.30562         1.12850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62640983     iterations=    13 aa    -0.688155        0.762975       -0.321881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32972005     iterations=     8 aa    -0.242600        -1.73605         2.01170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62640983     iterations=     9 aa      2.16359       -0.290614        0.615661    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94635632     iterations=    10 aa      1.12448       -0.782164        -2.57497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62640983     iterations=    13 aa    -0.260573E-01     1.15772        -1.60145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76050825     iterations=    12 aa     0.869489         2.40574        -1.20898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67329054     iterations=    21 aa      2.00889        -1.79241        -1.56691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76050825     iterations=    11 aa     0.302061       -0.932460        -1.03004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57859503     iterations=     9 aa    -0.876212        0.378664        -1.63843    
guidesymopt> BEST orientation guidesym value     -20.94635632     for aa     0.7988394430        -2.305619815         1.128500793     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5391572     RMS=    0.7645429134E-02
guidesymcheck> mean and sd:         0.4094135071        0.3073558677 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221086657        0.3481531833 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.6908833023        1.8451453447       -3.4714295532
      53        1.7648269849        2.3487641577       -3.4339009019
guidesymcheck> suggest replacing atom       53 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52104 E=     -120.3470984682 steps=   78 RMS= 0.72506E-02                               t=     3150.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52105 E=     -120.4894767039 steps=   87 RMS= 0.66839E-02                               t=     3150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52106 E=    -119.171212630673     steps=  124 RMS= 0.79174E-02 Markov E=    -121.539157211966     t=     3150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52107 E=    -119.970113932008     steps=   74 RMS= 0.52119E-02 Markov E=    -121.539157211966     t=     3150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52108 E=    -121.173208616360     steps=  101 RMS= 0.77312E-02 Markov E=    -121.539157211966     t=     3150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52109 E=    -119.445758649261     steps=  120 RMS= 0.66762E-02 Markov E=    -121.539157211966     t=     3150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52110 E=    -121.546823375383     steps=   66 RMS= 0.79613E-02 Markov E=    -121.539157211966     t=     3150.6
guidesymopt> initial guidesym value for identity orientation=    -20.08046320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20572898    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76572410     iterations=     9 aa     -1.87776        -2.05430         1.39746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54496965     iterations=    10 aa    -0.957036       -0.466515       -0.628978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63008071     iterations=    11 aa      1.12388        0.951551        -2.64579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54496965     iterations=     7 aa    -0.746497       -0.731488       -0.462372E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35118652     iterations=    12 aa     -1.34072       -0.580774        0.791366    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97032373     iterations=    18 aa     0.245617        -2.33061        0.922053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20572898     iterations=    15 aa    -0.122182        0.120150         2.97750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35118652     iterations=    10 aa     0.540841         2.16657         1.87843    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97032373     iterations=    14 aa    -0.895281        -2.00975        0.368374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63008071     iterations=    12 aa      1.61798        -1.39861        0.259712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54496965     iterations=    16 aa     0.471280        -1.19836         2.03606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54496965     iterations=    13 aa     0.947616        -1.13920         2.55829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76572410     iterations=    14 aa     -1.08745         1.95672       -0.389176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63008071     iterations=    30 aa     -1.20109       -0.143621         1.89161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25535358     iterations=     8 aa    -0.547638         1.70448        -1.34916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76572410     iterations=    12 aa      1.01813        0.702813         2.38222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53872759     iterations=    10 aa     0.503345       -0.938978         2.50725    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35118652     iterations=    11 aa      1.71592        0.296911        0.358290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76572410     iterations=     8 aa    -0.647103         2.19144       -0.622796    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97032373     iterations=    15 aa     -1.25307         2.92139        -1.52012    
guidesymopt> BEST orientation guidesym value     -20.97032373     for aa    -0.8952810238        -2.009751754        0.3683737610     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5468234     RMS=    0.7961306998E-02
guidesymcheck> mean and sd:         0.4158728987        0.3257391370 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3998417869        0.3347600956 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.5732465971        1.7930693622       -3.4939908676
      53        1.8616960099        2.4052504297       -3.3999453833
guidesymcheck> suggest replacing atom       53 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52111 E=     -120.3465149496 steps=   62 RMS= 0.77261E-02                               t=     3150.7
guidesymcheck> suggest replacing atom       21 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52112 E=     -120.4857848465 steps=   76 RMS= 0.72574E-02                               t=     3150.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52113 E=    -120.074446593454     steps=  100 RMS= 0.54984E-02 Markov E=    -121.546823375383     t=     3150.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52114 E=    -121.551469708123     steps=   61 RMS= 0.67955E-02 Markov E=    -121.546823375383     t=     3150.8
guidesymopt> initial guidesym value for identity orientation=    -20.03845844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14065496    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70546525     iterations=    11 aa    -0.599855        0.830166       -0.455730E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70546525     iterations=    20 aa    -0.991749        0.403216        0.969336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22084882     iterations=    15 aa     0.302195        -1.17637        0.191994    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70546525     iterations=     9 aa    -0.373802E-01    -2.22071       -0.772813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58948045     iterations=     8 aa    -0.604374       -0.492665       -0.616026E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76360314     iterations=    15 aa     0.708020         2.32763        0.790950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20216604     iterations=    13 aa     0.906014         1.74062         1.26032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54629393     iterations=    23 aa      1.88336         1.00815       -0.349803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54629393     iterations=     9 aa    -0.930801       -0.467892       -0.583822    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84356868     iterations=    11 aa     -2.39015       -0.662281E-01    0.810761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70546525     iterations=    13 aa    -0.746911        0.706755        0.295605    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84356868     iterations=    15 aa     0.945352       -0.112242         1.19591    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84356868     iterations=    10 aa    -0.329464        -1.04108        -2.05344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70546525     iterations=    23 aa      2.36182        0.829820         1.33874    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84356868     iterations=    11 aa     0.930247         2.39752        -1.13533    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84356868     iterations=    27 aa      1.02081        0.504416         2.23927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38931758     iterations=     9 aa     -1.20773         1.07718         1.47222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54629393     iterations=     7 aa      1.98013        0.838766       -0.455692    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91550456     iterations=     9 aa    -0.982464        -1.77056        0.279332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76360314     iterations=    13 aa    -0.664672         1.03418        -2.70044    
guidesymopt> BEST orientation guidesym value     -20.91550456     for aa    -0.9824643339        -1.770559884        0.2793322621     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.5514697     RMS=    0.6795493543E-02
guidesymcheck> mean and sd:         0.4208523049        0.2916225159 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509692140        0.3559319026 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52115 E=    -120.285513847884     steps=   95 RMS= 0.78593E-02 Markov E=    -121.551469708123     t=     3150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52116 E=    -120.647331548854     steps=   89 RMS= 0.55718E-02 Markov E=    -121.551469708123     t=     3151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52117 E=    -120.651142215769     steps=   75 RMS= 0.74237E-02 Markov E=    -121.551469708123     t=     3151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52118 E=    -121.552557169025     steps=   81 RMS= 0.54024E-02 Markov E=    -121.551469708123     t=     3151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52119 E=    -121.550787586222     steps=   73 RMS= 0.65415E-02 Markov E=    -121.552557169025     t=     3151.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52120 E=    -120.285331886386     steps=  107 RMS= 0.66567E-02 Markov E=    -121.550787586222     t=     3151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52121 E=    -121.615102723007     steps=   77 RMS= 0.48673E-02 Markov E=    -121.550787586222     t=     3151.2
guidesymopt> initial guidesym value for identity orientation=    -20.27418742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75356587    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21068312     iterations=    10 aa    -0.281457        -2.23867        0.671305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37755872     iterations=     6 aa     0.369790        0.127045         2.83611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58789182     iterations=     6 aa      1.06842        -1.38693        -1.97207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98160606     iterations=    14 aa     -2.11235         1.00887        0.322796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32871438     iterations=     8 aa     -1.27742        -1.10444        -1.81424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75356587     iterations=     8 aa    -0.284256         2.43794        0.965147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98160606     iterations=    20 aa     0.719265         2.47868       -0.996726    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21068312     iterations=    13 aa    -0.104847         1.07315         1.50503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74900977     iterations=    25 aa      2.19551         1.39554         1.54637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74900977     iterations=    14 aa     -1.29432       -0.457623         2.16458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49617166     iterations=    20 aa      1.60985       -0.560305         2.41184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58789182     iterations=    17 aa     0.766294E-01    -2.15928         1.73825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33156662     iterations=     9 aa      2.44952         1.15563       -0.301594    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21068312     iterations=    14 aa     0.343473        -2.32556        0.947238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45175068     iterations=     8 aa     -1.27355         1.35909       -0.864671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75356587     iterations=     8 aa    -0.951166        0.867154        -2.66272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98160606     iterations=    14 aa     0.560121         2.48932       -0.951866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20230645     iterations=    13 aa    -0.941068       -0.738829E-01    -2.21804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61865127     iterations=    11 aa    -0.781113        0.761866        -2.32605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12876420     iterations=     7 aa     0.701804        -1.69620         1.92957    
guidesymopt> BEST orientation guidesym value     -21.21068312     for aa    -0.2814571609        -2.238665126        0.6713054593     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6151027     RMS=    0.4867296466E-02
guidesymcheck> mean and sd:         0.3929454964        0.2918224903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4012727096        0.3309498365 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.5268736979        1.9332767644       -3.3073966931
      21        1.6372194744        2.5518369112       -3.5556381035
guidesymcheck> suggest replacing atom       21 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52122 E=     -119.8538404634 steps=   40 RMS= 0.67188E-02                               t=     3151.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52123 E=     -120.5667159672 steps=   78 RMS= 0.55119E-02                               t=     3151.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52124 E=    -120.119934801352     steps=  156 RMS= 0.59336E-02 Markov E=    -121.615102723007     t=     3151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52125 E=    -120.366269679840     steps=   69 RMS= 0.67302E-02 Markov E=    -121.615102723007     t=     3151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52126 E=    -121.617825809672     steps=   67 RMS= 0.72762E-02 Markov E=    -121.615102723007     t=     3151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52127 E=    -120.759005838070     steps=   70 RMS= 0.76526E-02 Markov E=    -121.617825809672     t=     3151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52128 E=    -121.312488263880     steps=   95 RMS= 0.50757E-02 Markov E=    -121.617825809672     t=     3151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52129 E=    -121.615488440181     steps=   77 RMS= 0.78991E-02 Markov E=    -121.617825809672     t=     3151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52130 E=    -121.616489571416     steps=   62 RMS= 0.55033E-02 Markov E=    -121.615488440181     t=     3151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52131 E=    -121.145662958438     steps=  100 RMS= 0.69283E-02 Markov E=    -121.616489571416     t=     3151.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52132 E=    -120.237574497627     steps=   92 RMS= 0.78938E-02 Markov E=    -121.616489571416     t=     3151.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52133 E=    -120.456480791088     steps=  100 RMS= 0.76742E-02 Markov E=    -121.616489571416     t=     3151.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52134 E=    -120.573846664367     steps=   60 RMS= 0.70306E-02 Markov E=    -121.616489571416     t=     3151.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52135 E=    -121.613393372472     steps=   54 RMS= 0.69417E-02 Markov E=    -121.616489571416     t=     3151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52136 E=    -119.175704703402     steps=   94 RMS= 0.72792E-02 Markov E=    -121.613393372472     t=     3151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52137 E=    -120.462753197008     steps=  150 RMS= 0.64479E-02 Markov E=    -121.613393372472     t=     3152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52138 E=    -120.845006144309     steps=   61 RMS= 0.74834E-02 Markov E=    -121.613393372472     t=     3152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52139 E=    -121.615613696855     steps=   60 RMS= 0.66909E-02 Markov E=    -121.613393372472     t=     3152.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52140 E=    -121.649062414902     steps=   86 RMS= 0.62728E-02 Markov E=    -121.615613696855     t=     3152.1
guidesymopt> initial guidesym value for identity orientation=    -20.25924629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79665095    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18609867     iterations=    18 aa     0.965693        0.291532        -1.09450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49934325     iterations=    17 aa      1.98865        0.730933        -1.80142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74997350     iterations=    14 aa     -1.26695        -1.57746        0.659118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54979347     iterations=    11 aa      1.00071       -0.331099         1.27979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66691520     iterations=    10 aa     0.139214         1.16682        -1.45899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79665095     iterations=    14 aa     -2.07717         1.06061        0.307479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46814652     iterations=    18 aa      1.63435       -0.546684       -0.240421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19403311     iterations=    12 aa    -0.523402       -0.378065         1.36604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40678347     iterations=    10 aa      2.07038         1.06311        0.152579E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60013971     iterations=    14 aa     0.977120        -1.86501       -0.504968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47290299     iterations=    11 aa      1.64377         1.23273       -0.959010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74997350     iterations=    21 aa     -1.35170        -1.48686        0.581685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56452083     iterations=     9 aa     -1.00833        0.394037        -1.97938    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18609867     iterations=    10 aa     -2.38208        0.687929E-01   -0.977724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45726010     iterations=     8 aa     0.202552        0.619323       -0.177210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47290299     iterations=    11 aa    -0.597035        -1.07927       -0.547195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47290299     iterations=    11 aa      1.03216       -0.973287         1.72345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39201053     iterations=    16 aa     -3.23967       -0.446667       -0.145063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56452083     iterations=    14 aa     0.161521        -1.04964         1.88153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49934325     iterations=    13 aa      1.95141        0.775435        -1.77169    
guidesymopt> BEST orientation guidesym value     -21.18609867     for aa     0.9656930958        0.2915316475        -1.094500364     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6490624     RMS=    0.6272838661E-02
guidesymcheck> mean and sd:         0.4341813490        0.3477887167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5465082516        1.5465082516       -3.6425675483
guidesymcheck> mean and sd:         0.4381141784        0.3523852541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5166992403        1.5839819987       -3.2439488196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52141 E=    -120.222700056475     steps=  102 RMS= 0.54174E-02 Markov E=    -121.649062414902     t=     3152.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52142 E=    -119.545319733842     steps=  127 RMS= 0.76814E-02 Markov E=    -121.649062414902     t=     3152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52143 E=    -121.648073385393     steps=   54 RMS= 0.74736E-02 Markov E=    -121.649062414902     t=     3152.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52144 E=    -120.899871165583     steps=   61 RMS= 0.71586E-02 Markov E=    -121.648073385393     t=     3152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52145 E=    -120.917022281714     steps=  116 RMS= 0.42757E-02 Markov E=    -121.648073385393     t=     3152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52146 E=    -120.516073034230     steps=   65 RMS= 0.78130E-02 Markov E=    -121.648073385393     t=     3152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52147 E=    -121.730955466231     steps=  104 RMS= 0.77680E-02 Markov E=    -121.648073385393     t=     3152.5
guidesymopt> initial guidesym value for identity orientation=    -20.40928191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44171601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30541082     iterations=    14 aa    -0.863588E-01    -1.25190        0.261407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35449080     iterations=    15 aa     -1.79738       -0.775806        0.842275    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48237156     iterations=    18 aa    -0.175407       -0.266127        -2.39389    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09955981     iterations=     7 aa     0.978313       -0.483354         2.64908    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66807593     iterations=    11 aa     -1.00306         2.03121       -0.428925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55188917     iterations=    10 aa      1.29940         1.84185        0.269339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48607548     iterations=     9 aa     0.684567        -1.94378         2.48537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37327604     iterations=     9 aa     -1.91418        0.453666         2.11908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25731817     iterations=     9 aa    -0.294631       -0.389217        0.123879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50333542     iterations=     8 aa    -0.649615        -1.02280        -1.88971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15559010     iterations=     8 aa      1.83071         2.11492       -0.651384    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66807593     iterations=     8 aa     -1.64414         1.50709       -0.289417E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34131426     iterations=     8 aa     -1.67618         1.10946        0.940603    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67322197     iterations=    15 aa     0.437376E-02     1.45368         1.99082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37347322     iterations=    12 aa     -1.08089        -1.29964       -0.546504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66558777     iterations=    10 aa    -0.457931         2.33143       -0.535030    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02613843     iterations=    10 aa     0.268441        -2.30113        0.818176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47390833     iterations=     9 aa     -1.10964        0.592879        0.533632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36931241     iterations=    11 aa     0.642799       -0.384126        -2.42403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40175690     iterations=    14 aa      1.67170       -0.893875       -0.343120    
guidesymopt> BEST orientation guidesym value     -21.02613843     for aa     0.2684411398        -2.301127778        0.8181761500     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7309555     RMS=    0.7768014018E-02
guidesymcheck> mean and sd:         0.4691155582        0.4131244167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.1342442927        2.1342442927       -3.2512872825
guidesymcheck> mean and sd:         0.4785714968        0.4087130341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0545318599        2.3091340209       -3.6539947493
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52148 E=    -121.732167221371     steps=   71 RMS= 0.56841E-02 Markov E=    -121.730955466231     t=     3152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52149 E=    -121.732702083259     steps=   54 RMS= 0.54285E-02 Markov E=    -121.732167221371     t=     3152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52150 E=    -121.732337658057     steps=   70 RMS= 0.64765E-02 Markov E=    -121.732702083259     t=     3152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52151 E=    -121.431542484498     steps=   74 RMS= 0.61669E-02 Markov E=    -121.732337658057     t=     3152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52152 E=    -121.403263279132     steps=   64 RMS= 0.75492E-02 Markov E=    -121.732337658057     t=     3152.7
guidesymopt> initial guidesym value for identity orientation=    -20.52042148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92405465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67870484     iterations=    13 aa      1.58354        -1.39251        -1.36863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73740118     iterations=    11 aa     0.224075        -1.09206         1.93551    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92405465     iterations=    20 aa     -2.04862        -1.06644       -0.149966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33002631     iterations=     9 aa    -0.145042        0.680196        -1.52119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62305905     iterations=    13 aa      2.08252        0.232873         1.13793    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27284089     iterations=    10 aa     0.616500         1.64082        -1.47343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58985169     iterations=    11 aa    -0.307691         1.18213        -1.39998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53547178     iterations=    14 aa    -0.479112        -1.20247        -1.09630    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04787434     iterations=    11 aa      2.95675        -1.11681         1.64672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92405465     iterations=    14 aa      2.31185        -1.99685         1.32180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66860243     iterations=    13 aa     -1.22627        -1.04562         1.13651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70847990     iterations=    18 aa     0.834370        0.965558        -2.56415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51655742     iterations=    10 aa    -0.397761         2.99876       -0.248754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33002631     iterations=     7 aa    -0.631510       -0.537588         2.44671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96572431     iterations=    12 aa     -2.32104        0.299277E-01    0.765468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67270531     iterations=    10 aa      1.24483       -0.300566       -0.962645E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41911311     iterations=    14 aa      2.14363        0.359376         2.27610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44545591     iterations=    13 aa     0.394472       -0.863353        0.589370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30000209     iterations=     8 aa     0.478357        0.791406         2.52570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66860243     iterations=     9 aa    -0.391683        -1.93146         2.07877    
guidesymopt> BEST orientation guidesym value     -21.04787434     for aa      2.956752584        -1.116810257         1.646723273     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4032633     RMS=    0.7549198713E-02
guidesymcheck> mean and sd:         0.4624434809        0.3457154188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4796867405        0.3862568149 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.9734995665        2.4340600481       -3.4877392323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52153 E=    -120.790142427631     steps=   57 RMS= 0.57979E-02 Markov E=    -121.403263279132     t=     3152.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52154 E=    -119.175311743361     steps=   94 RMS= 0.65468E-02 Markov E=    -121.403263279132     t=     3152.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52155 E=    -121.174182601920     steps=   74 RMS= 0.63318E-02 Markov E=    -121.403263279132     t=     3152.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52156 E=    -120.133364349184     steps=  119 RMS= 0.66806E-02 Markov E=    -121.403263279132     t=     3153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52157 E=    -121.402733027965     steps=   53 RMS= 0.67646E-02 Markov E=    -121.403263279132     t=     3153.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52158 E=    -119.445935470231     steps=  105 RMS= 0.52629E-02 Markov E=    -121.402733027965     t=     3153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52159 E=    -121.402158712153     steps=  108 RMS= 0.77723E-02 Markov E=    -121.402733027965     t=     3153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52160 E=    -121.145822134002     steps=  122 RMS= 0.74938E-02 Markov E=    -121.402158712153     t=     3153.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52161 E=    -121.485013253470     steps=  108 RMS= 0.69336E-02 Markov E=    -121.402158712153     t=     3153.3
guidesymopt> initial guidesym value for identity orientation=    -20.28039214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28509946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69617291     iterations=    14 aa      2.36639       -0.712021        -1.06957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24878935     iterations=     8 aa    -0.415194        -1.21466        -1.03078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63966199     iterations=    14 aa    -0.220803        0.939424       -0.867743    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02049955     iterations=    18 aa      1.39288        -2.17623         1.43946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22649012     iterations=    10 aa     0.188039       -0.814501E-01   -0.770117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88980935     iterations=     7 aa      1.35502        0.169966        -2.40841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22479469     iterations=    15 aa      1.59741       -0.150328        0.777926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04657339     iterations=    12 aa     0.212162       -0.801035       -0.351720E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06976552     iterations=     8 aa    -0.572588        0.262396       -0.848199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48538976     iterations=     5 aa     0.416648         2.07578         1.92146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69617291     iterations=    11 aa      2.06832        -1.78556        -1.35699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04657339     iterations=    10 aa     0.614474         2.29552       -0.536503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69617291     iterations=     8 aa     0.335795        -1.08215         2.03779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76780339     iterations=     6 aa      1.08275        0.517786E-01     1.45512    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02049955     iterations=    21 aa     0.723163        -2.30073         1.23013    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02049955     iterations=    16 aa    -0.719374         1.19037         2.39754    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02049955     iterations=    16 aa      1.14157       -0.817158        -2.42999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22479469     iterations=    11 aa      1.46469         1.34975         1.97466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42786351     iterations=    11 aa     0.453804        -2.17112       -0.901706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63966199     iterations=    12 aa      2.17351       -0.692108        0.611732    
guidesymopt> BEST orientation guidesym value     -21.02049955     for aa     0.7231629096        -2.300725284         1.230127593     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4850133     RMS=    0.6933627613E-02
guidesymcheck> mean and sd:         0.4063542878        0.3018350280 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4172122566        0.3051474899 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52162 E=    -119.707634171757     steps=   86 RMS= 0.78037E-02 Markov E=    -121.485013253470     t=     3153.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52163 E=    -120.485742172273     steps=  110 RMS= 0.66337E-02 Markov E=    -121.485013253470     t=     3153.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52164 E=    -120.312582901628     steps=  101 RMS= 0.72660E-02 Markov E=    -121.485013253470     t=     3153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52165 E=    -120.732356271902     steps=   84 RMS= 0.73166E-02 Markov E=    -121.485013253470     t=     3153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52166 E=    -120.496613137331     steps=  107 RMS= 0.63410E-02 Markov E=    -121.485013253470     t=     3153.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52167 E=    -120.030291856130     steps=   78 RMS= 0.75825E-02 Markov E=    -121.485013253470     t=     3153.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52168 E=    -120.784643015806     steps=   51 RMS= 0.68427E-02 Markov E=    -121.485013253470     t=     3153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52169 E=    -119.005482382640     steps=   84 RMS= 0.79927E-02 Markov E=    -121.485013253470     t=     3153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52170 E=    -121.492685169668     steps=   80 RMS= 0.67386E-02 Markov E=    -121.485013253470     t=     3153.8
guidesymopt> initial guidesym value for identity orientation=    -20.38009692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39610792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34785831     iterations=     8 aa     0.636614        -1.05070        0.504758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13323880     iterations=     9 aa     0.557893         2.54941       -0.354670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23867443     iterations=     9 aa     0.893803        0.256372        -2.97783    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56604612     iterations=     8 aa      1.11874         2.37359        -1.78892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40400223     iterations=    10 aa     0.258232        -1.15585        0.949313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40400223     iterations=    11 aa      1.71767       -0.408301         2.76457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34785831     iterations=     8 aa    -0.690584        -1.14411        -1.37978    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88042179     iterations=    11 aa     -2.46731         1.71384         1.42864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79681921     iterations=     7 aa      1.73153       -0.648835       -0.267347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40400223     iterations=    13 aa    -0.137962         2.03733        0.485918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28814031     iterations=     9 aa    -0.670853         2.32938         1.68842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28814031     iterations=     7 aa      1.24905        -2.15712        -1.75369    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30089098     iterations=    12 aa      3.28755       -0.402479        0.525444E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09733650     iterations=    19 aa     -2.27727        0.487332        -1.09593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28424731     iterations=     8 aa     0.792429E-01    -1.41262         2.42362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94668729     iterations=    11 aa     0.795753       -0.544242        0.277963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79681921     iterations=    12 aa      1.32985         1.64572         1.40321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17367106     iterations=     7 aa      2.48044        0.555362        0.182113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44259769     iterations=    11 aa    -0.227635        0.625026         2.24779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88042179     iterations=     7 aa      1.17103         1.92426        0.295579    
guidesymopt> BEST orientation guidesym value     -21.09733650     for aa     -2.277266469        0.4873320745        -1.095931668     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4926852     RMS=    0.6738553980E-02
guidesymcheck> mean and sd:         0.4013951958        0.2965300285 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4197448855        0.3098822117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52171 E=    -120.746638106865     steps=   65 RMS= 0.77237E-02 Markov E=    -121.492685169668     t=     3153.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52172 E=    -121.512986029542     steps=   50 RMS= 0.40239E-02 Markov E=    -121.492685169668     t=     3153.9
guidesymopt> initial guidesym value for identity orientation=    -20.34124837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34413139    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83167265     iterations=    10 aa     -1.26050         1.79959       -0.227650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83167265     iterations=    16 aa     -1.07436         1.93006       -0.342697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42066740     iterations=    12 aa     0.407718        0.440177        0.480004E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33664712     iterations=     8 aa     -1.95670         2.22715        0.663066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66892736     iterations=    12 aa    -0.190163        0.943049       -0.859401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45089974     iterations=    14 aa     -1.77698        -1.32671         1.33005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42066740     iterations=    14 aa     -2.60138         1.04752       -0.802561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40905084     iterations=     7 aa    -0.293426        -2.38244        -1.24435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66892736     iterations=    16 aa      2.08869       -0.887409        0.551162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66892736     iterations=     8 aa      2.19273       -0.678385        0.656854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40483104     iterations=     8 aa     -1.10174         1.74912         1.02669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40483104     iterations=    15 aa      2.13095        0.575404        -1.36503    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01552120     iterations=    15 aa     -1.96281       -0.826401       -0.418385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69057136     iterations=    12 aa     0.465303        -1.03729         2.30155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35668058     iterations=    16 aa     0.377981         2.05789         1.63890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45089974     iterations=    16 aa     -1.77462        -1.33236         1.33291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26799148     iterations=    11 aa     -1.11369         1.23507        0.831267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61772831     iterations=    16 aa    -0.532971        -2.33765        0.833888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66892736     iterations=    12 aa      2.42328        0.927103         1.24398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69057136     iterations=     8 aa    -0.203316E-01     2.42273        0.845775    
guidesymopt> BEST orientation guidesym value     -21.01552120     for aa     -1.962806433       -0.8264006856       -0.4183853743     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5129860     RMS=    0.4023933907E-02
guidesymcheck> mean and sd:         0.4162395330        0.3189004753 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4321626109        0.3298525073 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52173 E=    -119.060893130372     steps=  131 RMS= 0.60754E-02 Markov E=    -121.512986029542     t=     3154.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52174 E=    -120.745210483976     steps=  100 RMS= 0.73700E-02 Markov E=    -121.512986029542     t=     3154.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52175 E=    -120.441856885683     steps=  190 RMS= 0.67490E-02 Markov E=    -121.512986029542     t=     3154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52176 E=    -121.512836912858     steps=   74 RMS= 0.49218E-02 Markov E=    -121.512986029542     t=     3154.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52177 E=    -120.584558917724     steps=   64 RMS= 0.73858E-02 Markov E=    -121.512836912858     t=     3154.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52178 E=    -121.485225112725     steps=   66 RMS= 0.47035E-02 Markov E=    -121.512836912858     t=     3154.3
guidesymopt> initial guidesym value for identity orientation=    -20.22010030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23101695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64984602     iterations=    14 aa    -0.888755       -0.300671       -0.787848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23101695     iterations=     8 aa    -0.305955E-01   -0.456418E-01     2.90908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65657322     iterations=    10 aa      1.10767         2.31102        -1.29455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06950990     iterations=    14 aa     0.191822        -2.53424       -0.185332    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65657322     iterations=    13 aa      1.00950       -0.166407         1.05717    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65657322     iterations=    11 aa     -2.02659        0.849083        0.390167    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65657322     iterations=     9 aa     0.812453       -0.538388        0.284736    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65657322     iterations=     9 aa    -0.902304         2.01604       -0.464521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42790847     iterations=    19 aa      1.02346        0.653801        0.270035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98017107     iterations=    10 aa    -0.289929       -0.702091         2.29890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16282490     iterations=     7 aa     0.801437E-01    0.276465         2.63069    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02156161     iterations=    20 aa     -1.24163        -1.70846        0.228724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65657322     iterations=    10 aa     0.397196       -0.916017       -0.774467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21167787     iterations=    11 aa     0.271982         1.59773       -0.521340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40972542     iterations=    10 aa     -1.44462       -0.385967        0.450314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55349872     iterations=    17 aa      2.41904       -0.136343E-01    0.921718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53989615     iterations=    11 aa    -0.304658         1.63579        -2.02635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16783833     iterations=     9 aa     -1.29472        0.370167        -2.44017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29070426     iterations=     6 aa      1.56862        -1.05731        -1.14453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21984294     iterations=    16 aa     0.525649        -1.59454        0.421377    
guidesymopt> BEST orientation guidesym value     -21.02156161     for aa     -1.241631698        -1.708464412        0.2287243411     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4852251     RMS=    0.4703500156E-02
guidesymcheck> mean and sd:         0.4098349366        0.3111931500 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3747319749        1.3747319749       -3.1322490985
guidesymcheck> mean and sd:         0.4253377615        0.3144376663 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52179 E=    -121.485474673519     steps=  117 RMS= 0.71609E-02 Markov E=    -121.485225112725     t=     3154.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52180 E=    -119.987053219873     steps=  224 RMS= 0.70926E-02 Markov E=    -121.485474673519     t=     3154.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52181 E=    -121.485582912702     steps=   72 RMS= 0.70170E-02 Markov E=    -121.485474673519     t=     3154.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52182 E=    -120.325630227862     steps=   64 RMS= 0.51815E-02 Markov E=    -121.485582912702     t=     3154.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52183 E=    -121.106144395718     steps=  111 RMS= 0.60125E-02 Markov E=    -121.485582912702     t=     3154.6
guidesymopt> initial guidesym value for identity orientation=    -20.21677459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28017032    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43291725     iterations=     7 aa    -0.765916        -1.09131        -2.56019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90713072     iterations=    10 aa    -0.606401        0.435285         1.25402    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88235762     iterations=    10 aa     0.608127        0.841087        0.329806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28017032     iterations=     9 aa    -0.615061         3.13131        0.182346E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88235762     iterations=     7 aa    -0.120365        -2.23863        0.870927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43291725     iterations=     8 aa     -1.54311         1.55407       -0.377059E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90747409     iterations=    17 aa      1.26767         1.63457         2.19819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06112737     iterations=    13 aa     -1.36244         1.72598         2.56242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22046713     iterations=     9 aa    -0.378337       -0.287117       -0.587253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27727644     iterations=     7 aa      1.45897         1.33206       -0.807503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29239542     iterations=    12 aa     -1.17577        -1.07099         1.33363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26868987     iterations=    15 aa    -0.399476        -1.63617        -2.37818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93417565     iterations=    12 aa     -1.48857         1.91448         1.86718    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31728355     iterations=    10 aa      1.97778        -1.01893        0.414416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43291725     iterations=    15 aa     0.121998         2.36049       -0.928701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27727644     iterations=     9 aa    -0.142466         1.90668        0.412996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28457833     iterations=    11 aa    -0.770044         2.65711        0.860948    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86551102     iterations=     7 aa      2.53498        0.334076E-01    0.394112E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39982036     iterations=     8 aa    -0.151964        -2.69419        0.503724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11780402     iterations=    27 aa      1.31241         1.06982        -1.44568    
guidesymopt> BEST orientation guidesym value     -20.88235762     for aa     0.6081269592        0.8410865096        0.3298059262     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1061444     RMS=    0.6012451090E-02
guidesymcheck> mean and sd:         0.4321199240        0.3039342406 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4391846481        0.3329089491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52184 E=    -120.269643300145     steps=   57 RMS= 0.58744E-02 Markov E=    -121.106144395718     t=     3154.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52185 E=    -120.253386447596     steps=   92 RMS= 0.73615E-02 Markov E=    -121.106144395718     t=     3154.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52186 E=    -120.670670006344     steps=  110 RMS= 0.55295E-02 Markov E=    -121.106144395718     t=     3154.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52187 E=    -120.364611125299     steps=   60 RMS= 0.71881E-02 Markov E=    -121.106144395718     t=     3154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52188 E=    -121.103878345204     steps=   63 RMS= 0.65346E-02 Markov E=    -121.106144395718     t=     3154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52189 E=    -120.017968852105     steps=  113 RMS= 0.71014E-02 Markov E=    -121.103878345204     t=     3155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52190 E=    -121.108024343544     steps=   57 RMS= 0.55708E-02 Markov E=    -121.103878345204     t=     3155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52191 E=    -120.673646204476     steps=   74 RMS= 0.57858E-02 Markov E=    -121.108024343544     t=     3155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52192 E=    -121.015125460680     steps=   60 RMS= 0.70837E-02 Markov E=    -121.108024343544     t=     3155.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52193 E=    -121.097814933038     steps=   82 RMS= 0.68624E-02 Markov E=    -121.108024343544     t=     3155.1
guidesymopt> initial guidesym value for identity orientation=    -20.11537549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91012110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82328361     iterations=     9 aa    -0.442732       -0.555333         1.64887    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91012110     iterations=    14 aa     0.492676        0.879964        0.586582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08284478     iterations=    13 aa    -0.500597        -1.19840        -1.12102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35418728     iterations=    10 aa      2.15717       -0.639285        0.627466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08895314     iterations=    17 aa      2.18302        0.232406        0.818914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12479437     iterations=    13 aa     0.424089         2.21949        -2.04001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12479437     iterations=    14 aa      1.32396       -0.660983       -0.327518    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91012110     iterations=     8 aa     -1.40459        -1.63085        0.139257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11797948     iterations=    13 aa     -1.09623        -2.25784         1.75203    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91012110     iterations=    16 aa      1.03245        -1.02897        -2.68917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14624008     iterations=    13 aa     0.134206        -2.33709         1.55989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08895314     iterations=    14 aa    -0.842697        0.641211       -0.117057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35418728     iterations=    12 aa      1.03350        0.980929        -2.72212    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91012110     iterations=    16 aa     0.251851         1.01706         1.07348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86158764     iterations=    12 aa     0.215988        -2.81050       -0.547273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39053971     iterations=     9 aa      1.03536        0.516907         2.14666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14624008     iterations=    13 aa     0.873782        -1.35240        -2.25632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18329217     iterations=     9 aa     0.293227        -2.14471        -2.04837    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13809068     iterations=    22 aa     -3.09990       -0.588206       -0.483915E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91012110     iterations=    14 aa      1.23450        -2.26447         1.35613    
guidesymopt> BEST orientation guidesym value     -20.91012110     for aa      1.234502717        -2.264470213         1.356126251     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0978149     RMS=    0.6862361684E-02
guidesymcheck> mean and sd:         0.4066481261        0.3270161592 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4112424340        0.3148220957 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52194 E=    -119.916073915477     steps=   67 RMS= 0.66945E-02 Markov E=    -121.097814933038     t=     3155.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52195 E=    -120.974937283857     steps=   86 RMS= 0.58170E-02 Markov E=    -121.097814933038     t=     3155.3
guidesymopt> initial guidesym value for identity orientation=    -19.78699603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79776609    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22184550     iterations=     8 aa     -1.00459       -0.314594       -0.841082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83022083     iterations=    12 aa    -0.732752        -1.72724         1.88022    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64096635     iterations=    19 aa    -0.556855        -2.17362        0.689067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11032487     iterations=    28 aa      2.20893       -0.578317E-01    0.972198    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64096635     iterations=    11 aa      2.25363        -1.85883         1.54162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81642888     iterations=    19 aa    -0.563423        -1.39826       -0.655501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85212789     iterations=     7 aa    -0.310917        -1.21788       -0.788226E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78260860     iterations=     8 aa     0.897963         2.52167        0.169089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83022083     iterations=    15 aa     -1.51053       -0.122272        0.233346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66175125     iterations=     9 aa     0.778131        0.221093        -2.97707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11032487     iterations=     8 aa    -0.350783         1.06105       -0.738853    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83022083     iterations=    16 aa      1.17734        -1.32079        -1.16970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78437303     iterations=    13 aa     0.763948        -1.00445        0.690498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67161675     iterations=    10 aa    -0.726376         3.12491        0.408784    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11032487     iterations=    21 aa     -1.19722        -1.14299         2.73262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83022083     iterations=    12 aa     0.952493        -1.58568        -1.43239    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83022083     iterations=    11 aa    -0.922314        -1.53400         1.68853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81642888     iterations=    10 aa      2.21308        0.278053        -2.01171    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64096635     iterations=    17 aa     -1.08260        -1.89783        0.393578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81642888     iterations=     8 aa      1.07739         1.40798        -1.00499    
guidesymopt> BEST orientation guidesym value     -20.64096635     for aa    -0.5568545704        -2.173618908        0.6890671497     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9749373     RMS=    0.5817029547E-02
guidesymcheck> mean and sd:         0.4069783116        0.3217813196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5442821719        1.5442821719       -2.9325178192
guidesymcheck> mean and sd:         0.4421788646        0.3792274200 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52196 E=    -119.841305913814     steps=  125 RMS= 0.49954E-02 Markov E=    -120.974937283857     t=     3155.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52197 E=    -120.683883165660     steps=   66 RMS= 0.64000E-02 Markov E=    -120.974937283857     t=     3155.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52198 E=    -119.202058348031     steps=  117 RMS= 0.75672E-02 Markov E=    -120.974937283857     t=     3155.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52199 E=    -119.174570559425     steps=  147 RMS= 0.55859E-02 Markov E=    -120.974937283857     t=     3155.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52200 E=    -121.019116900008     steps=  172 RMS= 0.62870E-02 Markov E=    -120.974937283857     t=     3155.7
guidesymopt> initial guidesym value for identity orientation=    -20.17805216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18453090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07887269     iterations=     9 aa     -2.54265        -1.39287       -0.116889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42821849     iterations=     7 aa      2.34841       -0.304741        0.741422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58793498     iterations=    18 aa    -0.628236        -1.10871        -2.39227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60959473     iterations=    15 aa    -0.876783       -0.479846       -0.675979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52584862     iterations=    12 aa      2.19264       -0.256614        0.664559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58793498     iterations=    13 aa     -2.22982        -1.30555         1.28300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89210935     iterations=    18 aa      1.42385         1.06365         1.92433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44204909     iterations=     9 aa    -0.608851E-01   -0.884297         1.29234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52584862     iterations=    13 aa      2.03799       -0.715451        0.414604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52584862     iterations=     9 aa     -1.03062        0.202126        0.907790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33509703     iterations=     8 aa     -2.00237        0.598085         1.78510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33509703     iterations=    21 aa     0.515623        -1.39103        0.565761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52584862     iterations=    13 aa    -0.642987        0.786986       -0.353692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33509703     iterations=    14 aa      1.24082         1.32690        -1.11722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52584862     iterations=    12 aa     -1.09574       -0.313230E-01     1.30793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16370154     iterations=    19 aa    -0.344856        -2.00909         2.14005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00212468     iterations=    14 aa     0.834761        0.516593       -0.646953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25599324     iterations=    16 aa     -3.13672        0.318741        0.159602    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18453090     iterations=    22 aa     -1.36122        0.999099         3.11598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25599324     iterations=    20 aa     0.428242E-01   -0.101236         1.30232    
guidesymopt> BEST orientation guidesym value     -21.18453090     for aa     -1.361221473        0.9990994471         3.115980694     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0191169     RMS=    0.6286963228E-02
guidesymcheck> mean and sd:         0.3777977815        0.2916967021 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3712740757        0.2804968922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3271410747        2.0022028444       -3.0113562226
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52201 E=    -120.058668324282     steps=  166 RMS= 0.76953E-02 Markov E=    -121.019116900008     t=     3155.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52202 E=    -119.851140861368     steps=   85 RMS= 0.68293E-02 Markov E=    -121.019116900008     t=     3155.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52203 E=    -119.108220234406     steps=   98 RMS= 0.57248E-02 Markov E=    -121.019116900008     t=     3155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52204 E=    -121.190831108817     steps=   92 RMS= 0.66777E-02 Markov E=    -121.019116900008     t=     3155.9
guidesymopt> initial guidesym value for identity orientation=    -20.01254746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03233216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56866954     iterations=    13 aa      1.86058        -1.16743        0.251418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03233216     iterations=    18 aa    -0.296543         1.16225         1.95766    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03233216     iterations=    17 aa     0.262388        -2.34472         1.03759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55795332     iterations=    15 aa     -2.53986         1.47494         1.48294    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03233216     iterations=    12 aa     -2.05463         1.65459        -1.41183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83969645     iterations=     8 aa    -0.868541       -0.334515        -2.95577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55795332     iterations=    16 aa     0.107548        -1.03995         1.45536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10432961     iterations=    10 aa      1.43947         1.48151        -1.46420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88854068     iterations=     9 aa     -1.34392       -0.160362E-01   -0.684673    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03233216     iterations=    10 aa      1.00088        -1.11956        -2.77126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21284831     iterations=    14 aa     0.259120         1.40027         1.20431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55590109     iterations=     9 aa     -1.18424         1.92219       -0.303158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00885895     iterations=     8 aa     -1.39507         2.47116        0.520073    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03233216     iterations=    11 aa     -1.84929        -1.11033       -0.226118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25185676     iterations=    19 aa      1.06826        -1.21277         1.08326    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56866954     iterations=    14 aa    -0.830445        0.492464        0.456957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21313290     iterations=    21 aa     0.727190         1.82060         1.48035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90139117     iterations=     9 aa      1.60360         1.43282        0.599993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56866954     iterations=    12 aa    -0.405505        -2.36452        -1.01673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25185676     iterations=    10 aa     0.141051        -1.50748        0.903996E-01
guidesymopt> BEST orientation guidesym value     -21.03233216     for aa     0.5419944090E-01     1.093537111         1.429389050     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1908311     RMS=    0.6677733883E-02
guidesymcheck> mean and sd:         0.4086916825        0.3325206167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4859657580        1.4859657580       -3.7743957388
guidesymcheck> mean and sd:         0.4030031185        0.3343990285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7489189664        2.6830592161       -3.2870419037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52205 E=    -121.237893601530     steps=   85 RMS= 0.71533E-02 Markov E=    -121.190831108817     t=     3156.0
guidesymopt> initial guidesym value for identity orientation=    -19.98812416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95271284    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65125378     iterations=    18 aa    -0.784819        0.577229        0.251321    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95271284     iterations=    14 aa     0.533847        0.849724        0.495868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65125378     iterations=    12 aa      2.27104         1.11684         1.25814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65125378     iterations=    18 aa      1.78230         2.24015         1.50380    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95271284     iterations=    12 aa      1.12670       -0.360109        -1.89419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57407631     iterations=    12 aa     0.559270E-02    -1.02861         1.29239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21902247     iterations=    13 aa     -1.42521       -0.254679        0.367799    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95271284     iterations=     9 aa     -1.97995       -0.893177       -0.364599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15940574     iterations=     7 aa      1.97080         2.25307        0.208175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58982850     iterations=    10 aa     0.847429         2.35560        -1.20025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65125378     iterations=    17 aa    -0.861233        0.472687        0.494241    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95271284     iterations=    12 aa     -1.19959        -1.79983        0.282540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65125378     iterations=    12 aa      2.32825        0.159838        0.916770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58982850     iterations=    15 aa     -2.31897       -0.666556E-01    0.848843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58982850     iterations=    18 aa     -2.27762        -1.06743         1.21625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93092776     iterations=    11 aa    -0.223792       -0.383829       -0.115123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65125378     iterations=    16 aa     0.515028        -2.18416       -0.637724    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95271284     iterations=    13 aa     -1.34463         1.00369         3.04432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93092776     iterations=    12 aa      1.85783         1.97345       -0.172554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21902247     iterations=     7 aa     -1.22889       -0.928276         1.12628    
guidesymopt> BEST orientation guidesym value     -20.95271284     for aa     -1.979946464       -0.8931767379       -0.3645991405     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2378936     RMS=    0.7153287767E-02
guidesymcheck> mean and sd:         0.4028602586        0.3126429810 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.3995462247        1.3995462247       -3.3087182488
       8        1.6116569552        1.6116569552       -3.0676832957
guidesymcheck> suggest replacing atom        8 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52206 E=     -120.3842507062 steps=   45 RMS= 0.43501E-02                               t=     3156.1
guidesymcheck> suggest replacing atom       18 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52207 E=     -120.2614389680 steps=   58 RMS= 0.55715E-02                               t=     3156.1
guidesymcheck> mean and sd:         0.4060144838        0.2963866520 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52208 E=    -120.599801100891     steps=  102 RMS= 0.67560E-02 Markov E=    -121.237893601530     t=     3156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52209 E=    -120.533825225545     steps=   88 RMS= 0.60147E-02 Markov E=    -121.237893601530     t=     3156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52210 E=    -120.393257807898     steps=  104 RMS= 0.44525E-02 Markov E=    -121.237893601530     t=     3156.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52211 E=    -121.238301739567     steps=   93 RMS= 0.56725E-02 Markov E=    -121.237893601530     t=     3156.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52212 E=    -120.244792090030     steps=  124 RMS= 0.74748E-02 Markov E=    -121.238301739567     t=     3156.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52213 E=    -119.981207508580     steps=   97 RMS= 0.58976E-02 Markov E=    -121.238301739567     t=     3156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52214 E=    -120.189073575027     steps=  109 RMS= 0.70192E-02 Markov E=    -121.238301739567     t=     3156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52215 E=    -120.692019493551     steps=   71 RMS= 0.61407E-02 Markov E=    -121.238301739567     t=     3156.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52216 E=    -121.238300646270     steps=   77 RMS= 0.52738E-02 Markov E=    -121.238301739567     t=     3156.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52217 E=    -120.926409304942     steps=   98 RMS= 0.76693E-02 Markov E=    -121.238300646270     t=     3156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52218 E=    -119.592238233891     steps=  125 RMS= 0.44696E-02 Markov E=    -121.238300646270     t=     3156.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52219 E=    -120.107507380583     steps=  120 RMS= 0.78234E-02 Markov E=    -121.238300646270     t=     3156.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52220 E=    -120.353956123721     steps=   91 RMS= 0.56489E-02 Markov E=    -121.238300646270     t=     3156.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52221 E=    -120.941524752746     steps=   66 RMS= 0.73755E-02 Markov E=    -121.238300646270     t=     3156.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52222 E=    -120.092763474379     steps=  101 RMS= 0.57754E-02 Markov E=    -121.238300646270     t=     3157.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52223 E=    -120.714018589777     steps=  116 RMS= 0.75165E-02 Markov E=    -121.238300646270     t=     3157.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52224 E=    -121.097515114733     steps=   65 RMS= 0.74547E-02 Markov E=    -121.238300646270     t=     3157.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52225 E=    -120.835198132738     steps=  121 RMS= 0.60173E-02 Markov E=    -121.238300646270     t=     3157.1
guidesymopt> initial guidesym value for identity orientation=    -19.92879760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56785786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39372982     iterations=    14 aa      1.95875         1.05588       -0.318095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97524328     iterations=    17 aa    -0.797151E-01    0.807844E-01     3.03282    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56785786     iterations=    13 aa      2.14525         1.27410         1.26190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20667495     iterations=    15 aa      1.12213        -1.49334        -1.31173    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97235228     iterations=     6 aa    -0.904213        -1.50042        -1.38884    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78667425     iterations=    11 aa    -0.796310E-01    -1.16809        -1.79503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41640651     iterations=    16 aa      1.85299         1.39042       -0.245247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70131563     iterations=     7 aa     0.781651       -0.685142         1.13032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41640651     iterations=    15 aa      1.60766         1.65274       -0.867832E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93083187     iterations=     7 aa     -2.65529        -1.17985        0.870710E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88755014     iterations=    11 aa    -0.473986        -2.20842        0.651112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41640651     iterations=    16 aa    -0.633789       -0.553062       -0.313071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93083187     iterations=    10 aa     -2.22330         1.98018       -0.283081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39372982     iterations=    27 aa     0.652086        -1.07156         2.41692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03701383     iterations=    14 aa     -1.48022         1.55314        0.213396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41640651     iterations=    15 aa    -0.879325       -0.191713        -1.25451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39372982     iterations=     8 aa    -0.298043       -0.921971        0.880653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41640651     iterations=    13 aa     0.536360         2.28758        0.461051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41640651     iterations=    13 aa     0.326496       -0.938245         1.90408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47010944     iterations=    13 aa    -0.717858         1.53423        0.536190    
guidesymopt> BEST orientation guidesym value     -20.88755014     for aa    -0.4739858040        -2.208422988        0.6511118490     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8351981     RMS=    0.6017264463E-02
guidesymcheck> mean and sd:         0.4422728800        0.4150485682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.5747544058        2.5747544058       -3.1210590485
guidesymcheck> mean and sd:         0.4256903717        0.3686702203 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.5921614011        2.9345391027       -2.8809939194
       8        1.9416300679        4.5163844737       -3.1210590485
guidesymcheck> suggest replacing atom        8 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52226 E=     -119.5781858748 steps=   76 RMS= 0.70324E-02                               t=     3157.2
guidesymcheck> suggest replacing atom       33 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52227 E=     -120.8640466278 steps=   93 RMS= 0.61646E-02                               t=     3157.3
guidesymcheck> new minimum improves the energy from     -120.8351981     to     -120.8640466    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52228 E=    -120.129139641784     steps=  108 RMS= 0.77393E-02 Markov E=    -120.864046627825     t=     3157.3
guidesymopt> initial guidesym value for identity orientation=    -20.21795430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12408738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00453673     iterations=    12 aa     0.828003        -1.08269        0.110958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94158692     iterations=    13 aa     0.999654        0.161835E-01     1.20645    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12408738     iterations=     7 aa      1.07342       -0.785414        -2.55863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69142416     iterations=    10 aa      1.21648         1.85415        0.234008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17226235     iterations=     6 aa    -0.987639         2.55173        0.202549    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12408738     iterations=    13 aa     0.350690        -2.36374        0.980954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16195357     iterations=    10 aa     -1.69757        -2.56589       -0.438607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67316871     iterations=    10 aa     -1.14396        -1.18381        -1.34766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08854327     iterations=     9 aa      1.37561         1.27270        -1.86013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20467364     iterations=    18 aa      1.05707         1.54167        0.194484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68019604     iterations=    10 aa      2.01208         1.04146       -0.476119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20467364     iterations=    10 aa     -1.40109         1.89300         1.71564    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12408738     iterations=    15 aa     0.726254        0.614607       -0.169330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23313943     iterations=    12 aa      2.03130        -2.54193        0.244687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39704650     iterations=    20 aa     -1.46072        0.163785       -0.164032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39704650     iterations=     8 aa     -1.04820        -1.26533         1.41541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20984773     iterations=     8 aa      1.58886       -0.147864         1.91087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84177259     iterations=    11 aa     -2.39462       -0.768143        -1.53200    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12408738     iterations=    18 aa     -2.36922        0.630855        -1.09658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68019604     iterations=    15 aa     -1.12098        0.373837        -2.25679    
guidesymopt> BEST orientation guidesym value     -21.12408738     for aa     0.3506901511        -2.363740818        0.9809538636     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8640466     RMS=    0.7739326311E-02
guidesymcheck> mean and sd:         0.4073813585        0.3399293551 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6326998435        1.6326998435       -3.0397427189
guidesymcheck> mean and sd:         0.4035194225        0.3379937214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5915140036        3.2242138470       -3.0397427189
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52229 E=    -120.187299812020     steps=  133 RMS= 0.67742E-02 Markov E=    -120.864046627825     t=     3157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52230 E=    -120.506040070553     steps=  146 RMS= 0.48314E-02 Markov E=    -120.864046627825     t=     3157.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52231 E=    -119.875852163339     steps=   74 RMS= 0.65781E-02 Markov E=    -120.864046627825     t=     3157.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52232 E=    -119.991451606162     steps=   90 RMS= 0.62310E-02 Markov E=    -120.864046627825     t=     3157.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52233 E=    -119.619754639269     steps=   86 RMS= 0.65577E-02 Markov E=    -120.864046627825     t=     3157.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52234 E=    -120.826621875318     steps=   99 RMS= 0.50929E-02 Markov E=    -120.864046627825     t=     3157.7
guidesymopt> initial guidesym value for identity orientation=    -20.12034431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55305181    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61099286     iterations=    17 aa      1.00352         2.16708        0.356525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61099286     iterations=    18 aa    -0.826474       -0.114202        -1.19070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55305181     iterations=    10 aa      1.98597         1.49156         1.32176    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95380503     iterations=    14 aa     0.434994E-01     1.03208         1.35238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55305181     iterations=    10 aa    -0.697728        -2.40602        -1.34800    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95380503     iterations=    24 aa     -2.09895       -0.774479       -0.487688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61099286     iterations=     9 aa     -1.70095         2.25251         1.15611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61099286     iterations=     9 aa     0.347823       -0.917640         2.18666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19315605     iterations=    11 aa     -2.54250       -0.742187       -0.511614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21496231     iterations=    10 aa     -1.22708        -1.03763        0.988499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61099286     iterations=    14 aa     0.278576       -0.914595         2.06488    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95380503     iterations=    20 aa    -0.858421        -2.05465        0.426435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20912774     iterations=    17 aa     0.202763       -0.196898E-01   -0.183718    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95380503     iterations=    15 aa     0.233841        0.964597        0.995769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55305181     iterations=    11 aa     -1.00138       -0.945192         2.37820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61099286     iterations=    11 aa      1.23620         2.02547        0.247845    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95380503     iterations=    11 aa     0.565105        0.764726        0.262311    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95380503     iterations=    18 aa      3.62726        0.250272         1.23466    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95380503     iterations=     7 aa    -0.435285E-01    -2.32577        0.821704    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95380503     iterations=    24 aa     0.430452        -2.36834         1.01015    
guidesymopt> BEST orientation guidesym value     -20.95380503     for aa     0.5651046224        0.7647261742        0.2623110049     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -120.8266219     RMS=    0.5092909347E-02
guidesymcheck> mean and sd:         0.4585223870        0.3780338139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8055719839        1.8055719839       -3.5018374401
guidesymcheck> mean and sd:         0.4308756311        0.3335485823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6318714884        3.4374434723       -3.5018374401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52235 E=    -120.825996846839     steps=   64 RMS= 0.59203E-02 Markov E=    -120.826621875318     t=     3157.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52236 E=    -120.817778579570     steps=   77 RMS= 0.77296E-02 Markov E=    -120.825996846839     t=     3157.8
guidesymopt> initial guidesym value for identity orientation=    -20.04687557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51217788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65418199     iterations=    20 aa      1.00126       -0.316014E-01     1.08795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18026796     iterations=    11 aa     0.809546E-01    0.616905E-01   -0.674454    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88293572     iterations=    11 aa     -2.00851       -0.944290       -0.397217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51217788     iterations=    18 aa    -0.933343        0.300301        0.552787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12947432     iterations=    10 aa     -1.49227        0.650435        -2.07731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78438423     iterations=    11 aa    -0.610696        0.107176       -0.627388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18026796     iterations=     8 aa     -2.30380         2.15507       -0.155373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22057755     iterations=     7 aa    -0.469327        -1.28582        -1.07169    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88293572     iterations=    11 aa     0.845140        0.462819       -0.541846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92062598     iterations=    15 aa    -0.701257         1.54396         1.10416    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88293572     iterations=    12 aa     -2.30572       -0.161423       -0.788643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65418199     iterations=    16 aa    -0.853878E-01     2.38499       -0.968496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16260049     iterations=    10 aa     -1.40483       -0.612874        0.549345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83770742     iterations=    13 aa     -2.46486        -1.53969       -0.901535    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88293572     iterations=    23 aa     0.113887        -2.34503        0.887339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51217788     iterations=    26 aa     -1.05438       -0.330855         1.66960    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88293572     iterations=    16 aa    -0.854898        -2.05294        0.426211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18026796     iterations=    11 aa     0.126740E-01    0.102679        0.917835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58200405     iterations=     9 aa     0.191312       -0.934860         1.93176    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88293572     iterations=     8 aa    -0.762040         1.06735         2.50938    
guidesymopt> BEST orientation guidesym value     -20.88293572     for aa    -0.7620397981         1.067351076         2.509383838     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8177786     RMS=    0.7729582412E-02
guidesymcheck> mean and sd:         0.4589459391        0.3771038744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8992104792        1.8992104792       -3.5557477991
guidesymcheck> mean and sd:         0.4315500607        0.3281516606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5678619710        3.4670724502       -3.5557477991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52237 E=    -120.477004525953     steps=  167 RMS= 0.79851E-02 Markov E=    -120.817778579570     t=     3158.0
guidesymopt> initial guidesym value for identity orientation=    -20.13377303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00136976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71753118     iterations=    10 aa     -2.14229        0.152016        0.673356    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82208527     iterations=     7 aa     0.591436         1.23224        -2.38832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30183472     iterations=    10 aa    -0.304657        -1.26061        0.832917    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22981565     iterations=    16 aa    -0.100591        -1.47944       -0.194618    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00136976     iterations=    22 aa     -2.14584       -0.658586       -0.549680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14111192     iterations=     8 aa     0.542039E-01   -0.224920E-01    -2.00117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82208527     iterations=    18 aa      1.58867        -1.41022       -0.649462E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96055187     iterations=     8 aa      1.87245        -1.90350        0.832441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48601272     iterations=    13 aa    -0.969299        0.316237        -1.94743    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00136976     iterations=    10 aa     -1.00869        -1.96639        0.341654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71753118     iterations=    40 aa     -1.33158         1.60973       -0.304054    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00136976     iterations=    21 aa     0.989990        -2.31734         1.20290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17771632     iterations=    10 aa    -0.132822        0.668059E-01    -2.70729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48601272     iterations=    11 aa      2.32931        0.385645       -0.577103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08493729     iterations=    10 aa    -0.271834        0.171821        0.165975E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22981565     iterations=    15 aa    -0.303502        -1.46247       -0.415602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71753118     iterations=    21 aa     -1.74800         1.11942        0.747460E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45363489     iterations=    17 aa     -1.44341        0.502140       -0.401150    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00136976     iterations=    13 aa      1.10197       -0.554112        -2.27542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71753118     iterations=    11 aa    -0.564170        -1.31150        -2.35739    
guidesymopt> BEST orientation guidesym value     -21.00136976     for aa     -1.008690119        -1.966393370        0.3416535773     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4770045     RMS=    0.7985075468E-02
guidesymcheck> mean and sd:         0.4371623345        0.3462251495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6404946229        1.6404946229       -3.5373557279
guidesymcheck> mean and sd:         0.4802061077        0.4021948467 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52238 E=    -119.442130829149     steps=   94 RMS= 0.74612E-02 Markov E=    -120.477004525953     t=     3158.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52239 E=    -119.748151277861     steps=   60 RMS= 0.75431E-02 Markov E=    -120.477004525953     t=     3158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52240 E=    -119.928849596952     steps=   74 RMS= 0.65348E-02 Markov E=    -120.477004525953     t=     3158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52241 E=    -120.810293664956     steps=   79 RMS= 0.61474E-02 Markov E=    -120.477004525953     t=     3158.2
guidesymopt> initial guidesym value for identity orientation=    -20.02889688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87376192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90473987     iterations=     8 aa     0.773228         1.91250         1.01439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53412474     iterations=    13 aa    -0.580875         2.49454         1.02425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37525184     iterations=     9 aa    -0.938539         1.46460        -1.42532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56185230     iterations=    15 aa     -2.11003        -1.27714         1.34771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56185230     iterations=    13 aa     -1.63818         1.30203        0.239643E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87376192     iterations=    22 aa     -1.17291        -1.84230        0.231862    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89720190     iterations=    10 aa      2.17937       -0.190186        0.701628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14815876     iterations=     8 aa    -0.912834         2.23003        0.847486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56185230     iterations=    11 aa     0.221416        -1.10593        -1.22848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54057041     iterations=    14 aa    -0.326146        -1.35485        -2.22528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01358161     iterations=    10 aa      1.26092         1.47171        -1.97931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13985467     iterations=     8 aa     0.769385         1.55745       -0.761429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53412474     iterations=    20 aa    -0.210586       -0.877499         1.17058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37525184     iterations=     8 aa      1.50177        0.694770        0.786995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56185230     iterations=    14 aa      1.15720        0.611242         2.08896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56185230     iterations=    10 aa     -1.97377        0.763592        0.387781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04030339     iterations=     8 aa    -0.184646        -1.21971        0.336395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24020531     iterations=    17 aa    -0.919605         2.05316         1.37010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87376192     iterations=    13 aa     0.598394        -2.34407         1.08268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37525184     iterations=     8 aa    -0.778334        -1.74257         1.84523    
guidesymopt> BEST orientation guidesym value     -20.89720190     for aa      2.179370379       -0.1901859604        0.7016284930     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8102937     RMS=    0.6147409530E-02
guidesymcheck> mean and sd:         0.4261649204        0.3194640362 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5729064222        1.5729064222       -3.7485209692
guidesymcheck> mean and sd:         0.4211471675        0.3397378711 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5358840443        2.3773760836       -3.6841557900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52242 E=    -120.809127154295     steps=   64 RMS= 0.59996E-02 Markov E=    -120.810293664956     t=     3158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52243 E=    -119.015431582231     steps=  135 RMS= 0.76003E-02 Markov E=    -120.809127154295     t=     3158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52244 E=    -120.738988966604     steps=  110 RMS= 0.65022E-02 Markov E=    -120.809127154295     t=     3158.4
guidesymopt> initial guidesym value for identity orientation=    -19.93614280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57006562    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91298630     iterations=     6 aa      1.78615       -0.603795       -0.539835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05235909     iterations=    13 aa      1.52372         1.58559        -1.27849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10126959     iterations=    12 aa      2.04681       -0.863326        -1.62068    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57006562     iterations=    17 aa      1.04980        0.258950E-01    -1.43961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86577396     iterations=    16 aa    -0.358646       -0.547948        0.703560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05235909     iterations=     9 aa     -2.01926        0.774849         1.19904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32501110     iterations=    10 aa      1.57711         2.33790         1.60491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86259406     iterations=    10 aa    -0.745285        0.711123         1.05263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08598211     iterations=     8 aa     -1.80084        -1.87480        0.755586E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10126959     iterations=    14 aa     0.468875        -1.46600         1.71765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97028257     iterations=     9 aa      1.55038       -0.558929         1.63886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77819030     iterations=     8 aa     0.123862        -1.21535        0.757447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25736068     iterations=     8 aa     0.837416       -0.403286        -2.19661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91298630     iterations=     8 aa      1.78138        0.544757        0.323815    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57006562     iterations=    20 aa     0.298076        0.937107        0.834808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97028257     iterations=     9 aa     -1.84641        0.687821         1.42926    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86577396     iterations=    10 aa     0.828358        -3.10829       -0.996770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10162072     iterations=    15 aa     0.449542E-01    -1.02097         1.21792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22899812     iterations=    11 aa      1.35783       -0.983306       -0.818768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86259406     iterations=    13 aa     0.875886        0.785918        -1.94359    
guidesymopt> BEST orientation guidesym value     -20.57006562     for aa      1.049798565        0.2589504988E-01    -1.439608475     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7389890     RMS=    0.6502155753E-02
guidesymcheck> mean and sd:         0.5156869066        0.3850790538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4979625589        0.3867414247 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.7478521710        3.2510170518       -3.4223617580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52245 E=    -119.673567864267     steps=   72 RMS= 0.58652E-02 Markov E=    -120.738988966604     t=     3158.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52246 E=    -120.732034357784     steps=   89 RMS= 0.65140E-02 Markov E=    -120.738988966604     t=     3158.5
guidesymopt> initial guidesym value for identity orientation=    -19.89077402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67698042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97843964     iterations=    10 aa      1.81864        -1.13216       -0.756826E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07072990     iterations=     8 aa    -0.176980       -0.825793        0.636938    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67698042     iterations=    39 aa     0.133347        0.996547         1.17373    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08384076     iterations=    10 aa      1.39660        0.611548E-01    -1.42640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70256225     iterations=     8 aa      2.18818       -0.155845         1.17782    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67698042     iterations=    13 aa     -2.12997       -0.723081       -0.522490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93477807     iterations=     8 aa     -1.23384       -0.767361         2.32787    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67698042     iterations=    12 aa     0.730520        0.599083       -0.209972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04565446     iterations=     9 aa    -0.579775         2.02299       -0.291832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18986349     iterations=     8 aa    -0.341269        -1.38055        -2.06051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12502878     iterations=     9 aa    -0.936170       -0.322328       -0.639227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25239153     iterations=    19 aa     0.918213         1.54024         3.05286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70256225     iterations=     5 aa    -0.254125        -2.06593       -0.854504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85390577     iterations=    10 aa    -0.330745        -2.30892        -2.18558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07072990     iterations=    11 aa      2.24805        0.859068       -0.646346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68387103     iterations=     7 aa     -1.30436         2.54436        0.251157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64024743     iterations=    10 aa    -0.461265         1.04549        0.554534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12502878     iterations=    14 aa      2.29784       -0.591298        -1.00519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79745443     iterations=    13 aa      1.45535        0.149925        0.615086E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84518821     iterations=    10 aa     0.187789        0.386568        -2.44303    
guidesymopt> BEST orientation guidesym value     -20.67698042     for aa     0.1333473832        0.9965467987         1.173726931     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7320344     RMS=    0.6513985851E-02
guidesymcheck> mean and sd:         0.4439522967        0.3354311476 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4549034513        0.3562097494 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52247 E=    -120.275117670776     steps=  112 RMS= 0.67855E-02 Markov E=    -120.732034357784     t=     3158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52248 E=    -120.348338652092     steps=   66 RMS= 0.59956E-02 Markov E=    -120.732034357784     t=     3158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52249 E=    -120.732101896555     steps=   53 RMS= 0.52175E-02 Markov E=    -120.732034357784     t=     3158.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52250 E=    -120.695690695760     steps=   71 RMS= 0.68644E-02 Markov E=    -120.732101896555     t=     3158.7
guidesymopt> initial guidesym value for identity orientation=    -19.90243411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54331362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97487000     iterations=    15 aa      2.52809       -0.606189        -1.11190    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11164342     iterations=    21 aa     -1.55834         1.10571         2.60211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64570938     iterations=     9 aa     0.693538         1.04022        -1.34954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81564373     iterations=    15 aa     0.175202E-01    -2.16902        -2.31882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75780894     iterations=     9 aa     -1.02863        -2.80915       -0.487047    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54331362     iterations=    19 aa     0.309832        -2.37587        0.949392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96940550     iterations=     9 aa      1.44394         2.64867       -0.109841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79832330     iterations=     8 aa      1.89606       -0.794215        0.761370    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54331362     iterations=    19 aa     -2.23002       -0.491699       -0.630493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80173226     iterations=    16 aa     -1.94764       -0.580766        -1.68127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08082565     iterations=    10 aa      1.23923        0.205023         1.34754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14184154     iterations=    15 aa     -1.39763         1.63745        0.152084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81564373     iterations=     9 aa     0.487766         1.83610         1.94621    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54331362     iterations=    13 aa     0.533436E-02     1.02631         1.41564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97487000     iterations=     7 aa    -0.189846       -0.865956        0.752817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14184154     iterations=     8 aa     0.495541       -0.860631       -0.976909E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11164342     iterations=    12 aa    -0.233420         1.38632         1.42471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81426726     iterations=     7 aa    -0.519845        -1.39948       -0.637912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14184154     iterations=    11 aa     -2.41955       -0.221011         1.16424    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.54331362     iterations=    18 aa      1.03282       -0.900328        -2.71277    
guidesymopt> BEST orientation guidesym value     -20.54331362     for aa     -2.230017712       -0.4916993560       -0.6304927838     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6956907     RMS=    0.6864398843E-02
guidesymcheck> mean and sd:         0.4623114539        0.3665934719 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4842442669        0.3995173568 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.0061256740        2.1455732631       -3.4059874928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52251 E=    -120.554936808264     steps=   55 RMS= 0.59789E-02 Markov E=    -120.695690695760     t=     3158.8
guidesymopt> initial guidesym value for identity orientation=    -19.81389930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96456443    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26583186     iterations=    10 aa     -1.38551         2.38156        -1.40796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11354582     iterations=     9 aa     0.630548        -1.06045         2.30685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73839925     iterations=     6 aa      1.37155        -2.49612       -0.192942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65813774     iterations=    11 aa    -0.364385         1.34329        -1.02694    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.26583186     iterations=    11 aa     -2.13180       -0.567389       -0.240499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86044974     iterations=    14 aa      2.27394       -0.506840        0.628167    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.26583186     iterations=    11 aa     0.402733        0.937189         1.26908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11354582     iterations=    20 aa      1.50238       -0.772883         3.18908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13625723     iterations=    12 aa    -0.924149E-01    -1.24967        -1.27266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14400817     iterations=    10 aa     -1.19487       -0.735819        0.803778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11354582     iterations=    15 aa     -1.46667         2.17125         1.30244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78812484     iterations=     6 aa      2.10747       -0.404597E-01    0.445743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11354582     iterations=    19 aa    -0.188569       -0.973251         1.00779    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.32163199     iterations=     7 aa     -2.31787       -0.327301       -0.675791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96456443     iterations=    11 aa    -0.407379E-01   -0.151797       -0.359681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96456443     iterations=    24 aa     -2.97160        -1.19746        0.224273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65144212     iterations=     8 aa      1.37559        0.287956        0.529906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96456443     iterations=    11 aa    -0.337522E-01   -0.153119       -0.269404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15060394     iterations=    12 aa     -2.34110       -0.393906       -0.916018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10341755     iterations=     9 aa    -0.660343        -1.14787        -1.72808    
guidesymopt> BEST orientation guidesym value     -20.32163199     for aa     -2.317865903       -0.3273006737       -0.6757913271     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5549368     RMS=    0.5978860873E-02
guidesymcheck> mean and sd:         0.5220250143        0.5140009297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        3.4162070505        3.4162070505       -3.6130070206
guidesymcheck> mean and sd:         0.5081817317        0.3975170018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8828948486        1.9370418736       -3.3569505757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52252 E=    -120.422124087341     steps=  166 RMS= 0.70745E-02 Markov E=    -120.554936808264     t=     3158.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52253 E=    -120.676492713407     steps=   75 RMS= 0.73434E-02 Markov E=    -120.554936808264     t=     3159.0
guidesymopt> initial guidesym value for identity orientation=    -19.78233622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96449881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03407647     iterations=     9 aa      1.75594        -1.38683        0.179103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83961291     iterations=    14 aa     -1.06466        -1.56414        -2.72756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00080633     iterations=     7 aa     0.267992        -1.05033        -1.03283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64750786     iterations=     7 aa    -0.252956        0.794151E-01    0.754365    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.16790627     iterations=    10 aa    -0.484777         1.05908         2.28720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83961291     iterations=    15 aa    -0.442894E-01    -1.45951        -1.89803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03407647     iterations=    14 aa     -2.38842        -1.68576        -1.41945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00080633     iterations=    13 aa      1.14934        0.744249         2.34570    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.17907207     iterations=    14 aa    -0.428287       -0.846781        0.686089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03498881     iterations=    16 aa    -0.995032         1.88556       -0.159508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05179422     iterations=     8 aa     -2.09150         1.34576        -1.79644    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.20847250     iterations=    13 aa     -2.21616        0.309489       -0.748070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17907207     iterations=    14 aa      2.03548        0.920844       -0.338302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16790627     iterations=     9 aa      1.53097        -2.24395         1.29807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03407647     iterations=    10 aa     -1.06018       -0.215556         1.89955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00080633     iterations=     7 aa    -0.601228        -1.20207        -2.27615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03498881     iterations=    15 aa    -0.982395         1.89266       -0.167508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64750786     iterations=     8 aa     0.145965        0.319593        -2.61219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17907207     iterations=    26 aa     -2.86127         1.35733         1.46346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00080633     iterations=    10 aa    -0.488528         2.13799       -0.696217    
guidesymopt> BEST orientation guidesym value     -20.20847250     for aa     -2.216159087        0.3094888440       -0.7480703856     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6764927     RMS=    0.7343435098E-02
guidesymcheck> mean and sd:         0.5440256513        0.5187210611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        3.3534175546        3.3534175546       -3.5484651733
guidesymcheck> mean and sd:         0.5179241117        0.4535184908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.0872732528        2.5350366582       -3.5340820025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52254 E=    -119.978091191461     steps=  127 RMS= 0.78649E-02 Markov E=    -120.676492713407     t=     3159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52255 E=    -119.640975900981     steps=  105 RMS= 0.75725E-02 Markov E=    -120.676492713407     t=     3159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52256 E=    -120.219326636472     steps=   89 RMS= 0.70738E-02 Markov E=    -120.676492713407     t=     3159.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52257 E=    -119.879286411815     steps=   70 RMS= 0.74941E-02 Markov E=    -120.676492713407     t=     3159.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52258 E=    -118.999711361074     steps=   98 RMS= 0.70928E-02 Markov E=    -120.676492713407     t=     3159.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52259 E=    -119.567057142563     steps=   57 RMS= 0.55697E-02 Markov E=    -120.676492713407     t=     3159.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52260 E=    -119.424450854609     steps=   86 RMS= 0.70932E-02 Markov E=    -120.676492713407     t=     3159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52261 E=    -120.434680160424     steps=   62 RMS= 0.60981E-02 Markov E=    -120.676492713407     t=     3159.4
guidesymopt> initial guidesym value for identity orientation=    -19.75979655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38025538    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91304264     iterations=    11 aa    -0.128523       -0.892784E-01    -1.58239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87205069     iterations=    13 aa     -1.91747        0.427096         2.21683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89966945     iterations=    13 aa     -1.45482        -2.33830       -0.906171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30430951     iterations=    21 aa     0.234297        -2.29885        0.748218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58238566     iterations=     7 aa     0.371484        0.903697        -1.16993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94949120     iterations=    18 aa     -1.37172       -0.116963        0.622048E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71478454     iterations=     6 aa     0.285151         1.14907        -2.75755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81710263     iterations=    12 aa    -0.268626        0.108807        0.534478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69907082     iterations=     8 aa    -0.620285       -0.381262        -2.35826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30430951     iterations=    12 aa      1.14915       -0.199509        -2.09891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10096076     iterations=    18 aa     0.393264        -1.29891         2.37300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29757626     iterations=    11 aa    -0.476285         1.27664         2.47648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73004279     iterations=     9 aa      1.54101       -0.325148E-01   -0.140446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88803706     iterations=     7 aa     0.730958       -0.436386       -0.521629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79423969     iterations=     8 aa     0.508368         1.48583        -2.69265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97686863     iterations=    13 aa    -0.967410       -0.365305        -1.13116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94949120     iterations=    11 aa      1.36622        -1.36180        -1.17237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91304264     iterations=     9 aa     0.433386E-01   -0.139414        0.943270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10096076     iterations=    14 aa     -1.07618        0.125706        -1.16960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.54829305     iterations=    10 aa     -1.76526        0.514569E-01   -0.452764    
guidesymopt> BEST orientation guidesym value     -20.38025538     for aa     -2.385447982        0.3277405238       -0.9181939355     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4346802     RMS=    0.6098060832E-02
guidesymcheck> mean and sd:         0.4851069512        0.3431698052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6093137371        1.6093137371       -3.8260119860
guidesymcheck> mean and sd:         0.5069886994        0.3626937720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6967184599        2.0852843457       -2.6290111832
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52262 E=    -120.398107248390     steps=  113 RMS= 0.73227E-02 Markov E=    -120.434680160424     t=     3159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52263 E=    -119.149138654060     steps=   76 RMS= 0.78169E-02 Markov E=    -120.434680160424     t=     3159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52264 E=    -118.875461586041     steps=  144 RMS= 0.45934E-02 Markov E=    -120.434680160424     t=     3159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52265 E=    -120.197022761378     steps=  115 RMS= 0.53019E-02 Markov E=    -120.434680160424     t=     3159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52266 E=    -119.350247566685     steps=  134 RMS= 0.61022E-02 Markov E=    -120.434680160424     t=     3159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52267 E=    -120.388933473063     steps=   88 RMS= 0.69627E-02 Markov E=    -120.434680160424     t=     3159.8
guidesymopt> initial guidesym value for identity orientation=    -19.59523254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09888470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90037744     iterations=    13 aa    -0.767196       -0.166124         1.15710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79693071     iterations=     8 aa     0.326032E-01   -0.226963        0.872421    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.09888470     iterations=     6 aa     0.337352         2.28572        -1.03503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.52089021     iterations=     9 aa      1.35230         2.14206        0.797790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.10118876     iterations=    12 aa     0.922962        -2.28438         1.03995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79221528     iterations=     9 aa      2.63416         1.47271        0.413022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65152371     iterations=    12 aa      1.88080       -0.869811        -1.69947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.49271756     iterations=     9 aa     0.257922E-01   -0.905379        0.342922E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.21945565     iterations=    12 aa    -0.803287       -0.614255       -0.448564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09888470     iterations=    13 aa     -1.90732        -2.01344         1.56643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98917098     iterations=    16 aa      1.27037        0.752378         1.73899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74608193     iterations=     9 aa      2.04420       -0.204984        0.311224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09888470     iterations=    21 aa     0.789602E-02    -1.12692        -1.37489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54673154     iterations=     7 aa      2.77388        0.242471       -0.113122    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63673756     iterations=    11 aa     -1.18928        -1.60238       -0.523601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91144717     iterations=    14 aa      2.31294         1.22785        -1.60908    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.21945565     iterations=    19 aa      1.17753         1.78886        0.105971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79139736     iterations=    12 aa      1.59881       -0.907930       -0.821647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90037744     iterations=     8 aa    -0.585635        0.466169       -0.529519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61842763     iterations=     8 aa    -0.292892        -2.22909       -0.465129    
guidesymopt> BEST orientation guidesym value     -20.21945565     for aa    -0.8032868931       -0.6142552705       -0.4485635497     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3889335     RMS=    0.6962747687E-02
guidesymcheck> mean and sd:         0.5029787476        0.3749307874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5169591610        0.4260853400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.4335975703        3.0007013561       -2.4014689604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52268 E=    -119.933065514633     steps=  111 RMS= 0.79262E-02 Markov E=    -120.388933473063     t=     3159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52269 E=    -120.006286943724     steps=  104 RMS= 0.69584E-02 Markov E=    -120.388933473063     t=     3160.0
guidesymopt> initial guidesym value for identity orientation=    -19.44713670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06692962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70875197     iterations=     6 aa     0.290366       -0.300206        -2.23368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.45472796     iterations=    16 aa    -0.151287        -1.23623        0.344745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04496293     iterations=     7 aa      2.17171         1.51859         1.18836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58636070     iterations=    11 aa     -1.08827        -2.08440       -0.809385    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.06692962     iterations=    11 aa     -1.13250       -0.115680        -1.40196    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77903894     iterations=    13 aa     0.805421       -0.822813        0.609075    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.18056363     iterations=    16 aa    -0.553605        -2.15886        0.376581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74924554     iterations=    17 aa     0.299982         1.19929        0.643191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.54035564     iterations=    10 aa      1.30747         1.62010         1.03299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.18878343     iterations=     7 aa     0.165480       -0.683146        -2.21346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06692962     iterations=    10 aa      1.21870         1.71920        0.897991E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84860976     iterations=     6 aa    -0.423938        -1.23299        -2.26393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.45472796     iterations=    20 aa      1.64578         1.13885       -0.857529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89731083     iterations=    10 aa     -1.65082        0.993804        0.343739E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.49168775     iterations=     9 aa     0.303814         2.76450         1.07768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90997062     iterations=    12 aa      1.51224       -0.728375         1.38579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65108934     iterations=     8 aa    -0.877644        -1.50859         2.12222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82064436     iterations=     7 aa    -0.907089         2.09896       -0.205079    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.18056363     iterations=    10 aa     -2.29099         1.66671        -1.43596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70875197     iterations=    10 aa     0.528791        -3.00223        0.509382    
guidesymopt> BEST orientation guidesym value     -20.18056363     for aa     -2.290988510         1.666706124        -1.435963740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0062869     RMS=    0.6958415226E-02
guidesymcheck> mean and sd:         0.5312708303        0.4636296938 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.9836060117        1.9836060117       -3.7864660933
guidesymcheck> mean and sd:         0.4985127320        0.4130267440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.2161417748        4.1997477864       -3.7864660933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52270 E=    -119.939216084392     steps=  116 RMS= 0.78037E-02 Markov E=    -120.006286943724     t=     3160.0
guidesymopt> initial guidesym value for identity orientation=    -19.28495896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18143943    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18143943     iterations=     5 aa     0.644867        0.879632        0.377876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53661882     iterations=     7 aa    -0.165920         2.26299       -0.817837E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.27616422     iterations=    11 aa    -0.546809         1.89544         1.46394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84723641     iterations=    12 aa    -0.752754        0.518724        0.290614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.37733724     iterations=    11 aa    -0.913954         1.82602         1.03990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.08567636     iterations=     6 aa      1.34968        0.683529       -0.210333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72523182     iterations=    13 aa     0.740123       -0.358758       -0.434223E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.27616422     iterations=     8 aa    -0.662827        -1.27976        0.449122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74576265     iterations=    18 aa     0.974893         2.34340        0.158707    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.18143943     iterations=    22 aa      3.07979        -1.02473         1.69350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72523182     iterations=     9 aa     -1.50578        -2.33551         1.19917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77809658     iterations=    16 aa      1.45935        -1.51264        0.197416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.34622210     iterations=    15 aa     0.148199       -0.136872        0.784261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87251940     iterations=    10 aa    -0.524264         2.12187       -0.743375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71984085     iterations=    12 aa      1.30066         1.36911        -1.43407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87251940     iterations=    15 aa      1.36131         2.21414        -1.48566    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.18143943     iterations=    24 aa     -1.89235       -0.861234       -0.371003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74576265     iterations=     7 aa    -0.688033       -0.765275E-01    -1.67228    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.18143943     iterations=    14 aa     -1.10540         1.20238         2.71412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.37832922     iterations=     9 aa    -0.781675         1.11763        0.706788    
guidesymopt> BEST orientation guidesym value     -20.18143943     for aa      3.079786784        -1.024725213         1.693495654     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9392161     RMS=    0.7803688628E-02
guidesymcheck> mean and sd:         0.4540819396        0.3764530885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.0355634710        2.0355634710       -3.5722250276
guidesymcheck> mean and sd:         0.4633280512        0.3647544134 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52271 E=    -119.618506541948     steps=   88 RMS= 0.48253E-02 Markov E=    -119.939216084392     t=     3160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52272 E=    -119.383481728576     steps=   76 RMS= 0.54119E-02 Markov E=    -119.939216084392     t=     3160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52273 E=    -119.379850848424     steps=   98 RMS= 0.61296E-02 Markov E=    -119.939216084392     t=     3160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52274 E=    -119.459926961417     steps=  187 RMS= 0.61802E-02 Markov E=    -119.939216084392     t=     3160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52275 E=    -119.983507504449     steps=   61 RMS= 0.73399E-02 Markov E=    -119.939216084392     t=     3160.4
guidesymopt> initial guidesym value for identity orientation=    -19.31778690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92453556    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.94468222     iterations=     8 aa    -0.934499         2.44028         1.35825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80448477     iterations=    10 aa     0.557781       -0.585663         2.47793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83816719     iterations=    11 aa      1.53900        0.716151        -2.88622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78577685     iterations=    14 aa     0.959772        0.921373E-01    -1.59448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60530824     iterations=     9 aa     -1.32203       -0.747309         1.34869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.26917824     iterations=     8 aa     0.813661         1.53434        0.479314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78074368     iterations=     8 aa     0.571415E-01     2.04787       -0.646798    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.94468222     iterations=    11 aa    -0.609652       -0.785498        0.614010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60583923     iterations=    14 aa     0.769708E-01     2.11148        -1.59476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.52336037     iterations=    13 aa    -0.645658        -1.34235        -2.05937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62262545     iterations=    10 aa    -0.410821         2.01048        -1.57759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.47226972     iterations=    10 aa      2.95122        0.654968        0.616095    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -19.99824094     iterations=     8 aa     0.225717        -2.29092         1.09359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78074368     iterations=     7 aa     0.453140E-01    -1.18659       -0.779708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65635153     iterations=    11 aa      1.32826       -0.911641         1.17432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60530824     iterations=    12 aa     -1.35799       -0.602188         1.19357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78074368     iterations=     9 aa     0.534680        -1.02141        0.540364E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67408333     iterations=    10 aa    -0.212856        -1.10221        -1.43579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67885837     iterations=     9 aa     0.253944        0.247818        0.258730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67244386     iterations=     9 aa     -2.54395        0.199967        0.751444    
guidesymopt> BEST orientation guidesym value     -19.99824094     for aa     0.2257172265        -2.290923880         1.093592584     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9835075     RMS=    0.7339852194E-02
guidesymcheck> mean and sd:         0.4684148374        0.3191506033 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5217487014        0.4158333422 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7843997593        2.2092347523       -3.2918310987
       8        2.2354553610        3.5179005132       -3.6688082709
guidesymcheck> suggest replacing atom        8 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52276 E=     -119.3702570268 steps=   65 RMS= 0.47739E-02                               t=     3160.5
guidesymcheck> suggest replacing atom       54 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52277 E=     -118.7971455053 steps=   59 RMS= 0.58818E-02                               t=     3160.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52278 E=    -118.866457122528     steps=  143 RMS= 0.58286E-02 Markov E=    -119.983507504449     t=     3160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52279 E=    -119.533151281629     steps=   88 RMS= 0.52679E-02 Markov E=    -119.983507504449     t=     3160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52280 E=    -119.805265428768     steps=  105 RMS= 0.55572E-02 Markov E=    -119.983507504449     t=     3160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52281 E=    -119.484439267073     steps=   68 RMS= 0.77748E-02 Markov E=    -119.983507504449     t=     3160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52282 E=    -120.097162954878     steps=  116 RMS= 0.51537E-02 Markov E=    -119.983507504449     t=     3160.8
guidesymopt> initial guidesym value for identity orientation=    -19.39274764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25096927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25096927     iterations=    16 aa      1.16526       -0.722969E-01    -1.44003    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75403441     iterations=     7 aa    -0.704947       -0.372567       -0.342886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62281640     iterations=     7 aa    -0.614828        0.676381        0.941619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57591125     iterations=     6 aa    -0.259219E-01     1.97241        -1.20297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.46200901     iterations=     8 aa    -0.419448E-01     1.55313        -1.29485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.36119128     iterations=     8 aa     0.701085         2.19456       -0.257666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.56347768     iterations=    24 aa     -2.55263        -1.09724       -0.229255E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61062053     iterations=     7 aa     -1.22323        0.434366        -1.13207    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25096927     iterations=    10 aa     -2.24965        0.367983        -1.04333    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92859667     iterations=    14 aa     -1.84067         1.06994       -0.216187E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10834500     iterations=    16 aa     -1.11031       -0.414347         1.98549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61062053     iterations=    11 aa    -0.720143         1.52219        -2.39612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.41208891     iterations=    13 aa      1.20196       -0.623726        -1.24905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51209974     iterations=    14 aa      1.92183         2.59545       -0.578196E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61062053     iterations=    11 aa      1.02187         1.78132        0.962804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10834500     iterations=    14 aa      1.78925        -1.22677        0.159545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71685894     iterations=    13 aa     -2.17101        -1.95219        -1.14056    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.25096927     iterations=     8 aa     -2.07343       -0.533944       -0.585888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.42184334     iterations=     9 aa      1.23466        0.562669        0.125099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62281640     iterations=     7 aa    -0.603057        0.683966        0.913490    
guidesymopt> BEST orientation guidesym value     -20.25096927     for aa      1.165262667       -0.7229691653E-01    -1.440033123     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0971630     RMS=    0.5153683282E-02
guidesymcheck> mean and sd:         0.4554098926        0.4139948520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.5407486904        2.5407486904       -3.7917504540
guidesymcheck> mean and sd:         0.4376104357        0.3507701625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7888689786        4.3296176691       -3.7917504540
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52283 E=    -120.147332508203     steps=   86 RMS= 0.67603E-02 Markov E=    -120.097162954878     t=     3160.9
guidesymopt> initial guidesym value for identity orientation=    -19.41329594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17938487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83629578     iterations=    19 aa     -2.26039        -1.86478        -1.18374    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33594914     iterations=     7 aa    -0.335196         1.20977         1.92978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98931157     iterations=     9 aa      2.58723        0.465428       -0.580258    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68990458     iterations=     8 aa     -2.22064       -0.622424E-01    -2.49982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58497493     iterations=     8 aa     0.658344       -0.390209        0.785038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98931157     iterations=    11 aa    -0.717603       -0.791571E-02    -1.77823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.42487712     iterations=     5 aa      1.83337        0.913442       -0.960149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67315291     iterations=    13 aa     0.530083       -0.874296       -0.320883E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33594914     iterations=     6 aa     -2.04328         1.62455        -1.48436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17938487     iterations=    12 aa      1.14147        -1.86475       -0.321510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58497493     iterations=     8 aa     0.889369        0.919780E-01     1.98628    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.33594914     iterations=    10 aa    -0.203277        -2.21088        0.840285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75717850     iterations=     5 aa     0.413683         2.28067         1.90560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71356832     iterations=    13 aa    -0.372103        0.319996         1.11424    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.33594914     iterations=     8 aa    -0.684806         1.20476         2.34267    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.33594914     iterations=    12 aa     0.953000        0.459720       -0.562146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68990458     iterations=     8 aa     0.351294         1.69199       -0.547349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61491079     iterations=    12 aa     0.427363       -0.174273        -1.57658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68990458     iterations=    10 aa      1.47439       -0.726780         1.51799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.42156158     iterations=     9 aa     -1.14510       -0.346234        -2.10893    
guidesymopt> BEST orientation guidesym value     -20.33594914     for aa     -2.043278613         1.624551704        -1.484360174     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1473325     RMS=    0.6760250770E-02
guidesymcheck> mean and sd:         0.4479019512        0.3525691820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6177622271        1.6177622271       -3.7745265916
guidesymcheck> mean and sd:         0.4504978407        0.3789977870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.1867378818        3.8045001089       -3.7745265916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52284 E=    -119.241785712377     steps=  134 RMS= 0.63537E-02 Markov E=    -120.147332508203     t=     3161.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52285 E=    -118.648845656934     steps=   82 RMS= 0.66888E-02 Markov E=    -120.147332508203     t=     3161.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52286 E=    -120.219537732617     steps=  121 RMS= 0.65103E-02 Markov E=    -120.147332508203     t=     3161.1
guidesymopt> initial guidesym value for identity orientation=    -19.42129978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20147987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26425976     iterations=     9 aa      1.11899         1.04137        -2.86915    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04716516     iterations=    11 aa      2.47106       -0.876892        -1.24606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72477745     iterations=     8 aa     -1.37069       -0.476766E-02    0.110767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73852482     iterations=    16 aa      2.88609       -0.216724        0.684493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50809244     iterations=     7 aa      1.67209         1.81612        0.942242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04716516     iterations=    15 aa    -0.842099         2.28957        0.989954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05297277     iterations=    16 aa     0.312140E-01    -1.19382        -1.79461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60325669     iterations=    11 aa     0.495027        0.190833        0.315366    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04716516     iterations=     8 aa      1.21287         1.86558        0.403931E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20147987     iterations=    10 aa     -1.48516        -1.47941        0.404383E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20147987     iterations=    14 aa     0.766560        0.711071       -0.383320E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20147987     iterations=    10 aa      1.11566        0.965077E-01    -1.19708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65526723     iterations=    10 aa    -0.413067        -1.14285        -1.70123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04716516     iterations=    12 aa    -0.975871       -0.217712        -1.36347    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26425976     iterations=    14 aa      2.10755       -0.667728        0.514045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52716019     iterations=    10 aa      1.19857         1.40685        -2.14303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69833006     iterations=     5 aa     -1.29692        0.191526       -0.789415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67418531     iterations=     8 aa    -0.176141         1.71562        0.281729E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.43841056     iterations=     8 aa     -2.60122         1.54474       -0.816493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52716019     iterations=    20 aa     0.161266         1.51835        -1.25407    
guidesymopt> BEST orientation guidesym value     -20.26425976     for aa      1.118988441         1.041373601        -2.869147651     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2195377     RMS=    0.6510299868E-02
guidesymcheck> mean and sd:         0.5034387787        0.3902724596 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8089110555        1.8089110555       -3.8965119886
guidesymcheck> mean and sd:         0.4739883276        0.3278409795 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52287 E=    -120.019880427949     steps=  238 RMS= 0.74521E-02 Markov E=    -120.219537732617     t=     3161.3
guidesymopt> initial guidesym value for identity orientation=    -19.40363793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.60167279    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.88748082     iterations=    12 aa     0.214604         2.32842        -1.09036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.48806593     iterations=    14 aa    -0.869371        -1.41630         1.06648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66960057     iterations=    11 aa    -0.517418        -2.07765         2.07311    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.95639967     iterations=     5 aa     -1.83806       -0.213981         2.29997    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.22577618     iterations=    11 aa     -1.63973         2.14290         1.26952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.31893328     iterations=     7 aa    -0.768434        0.698613       -0.905003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88748082     iterations=    19 aa      1.11761        0.717872         2.24138    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.22577618     iterations=    21 aa      1.75640         1.41327       -0.173260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93073602     iterations=    10 aa     0.739139       -0.756946        0.220512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.31893328     iterations=    12 aa     0.807625         2.58415         1.47532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.30478038     iterations=     9 aa    -0.993418       -0.339001        0.444537    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66960057     iterations=     7 aa    -0.514104         1.85940        -1.73338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66960057     iterations=     7 aa    -0.991754         1.45333        -1.28120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04342786     iterations=    12 aa     -1.84727        -1.17167       -0.158025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04342786     iterations=    12 aa     -1.65456         2.33565        -1.48153    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.22577618     iterations=    16 aa      1.77744         1.38846       -0.188691    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.22577618     iterations=    12 aa    -0.104404       -0.943909         1.15559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60167279     iterations=    14 aa     0.661234E-01    0.956451E-01   -0.460785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.48806593     iterations=     6 aa     -1.07612         1.68798        -1.97401    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.23153611     iterations=    15 aa     0.484763        -2.20689       -0.663218    
guidesymopt> BEST orientation guidesym value     -20.23153611     for aa     0.4847630228        -2.206894971       -0.6632180916     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0198804     RMS=    0.7452085030E-02
guidesymcheck> mean and sd:         0.4853951716        0.3953289951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7883364655        1.7883364655       -3.5349508406
guidesymcheck> mean and sd:         0.5130668807        0.4295284927 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52288 E=    -119.445788096142     steps=   71 RMS= 0.64598E-02 Markov E=    -120.019880427949     t=     3161.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52289 E=    -119.947782163416     steps=   94 RMS= 0.76677E-02 Markov E=    -120.019880427949     t=     3161.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52290 E=    -119.727874015598     steps=  103 RMS= 0.72515E-02 Markov E=    -120.019880427949     t=     3161.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52291 E=    -119.432622633848     steps=  158 RMS= 0.70826E-02 Markov E=    -120.019880427949     t=     3161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52292 E=    -119.128799979160     steps=   98 RMS= 0.71147E-02 Markov E=    -120.019880427949     t=     3161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52293 E=    -119.091232218579     steps=  111 RMS= 0.59006E-02 Markov E=    -120.019880427949     t=     3161.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52294 E=    -119.895326537244     steps=  164 RMS= 0.72575E-02 Markov E=    -120.019880427949     t=     3161.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52295 E=    -119.896247377636     steps=  128 RMS= 0.69496E-02 Markov E=    -120.019880427949     t=     3161.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52296 E=    -120.067864002972     steps=   64 RMS= 0.77531E-02 Markov E=    -120.019880427949     t=     3161.9
guidesymopt> initial guidesym value for identity orientation=    -19.59765524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75860303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67038851     iterations=     6 aa     0.278179        0.220305E-01   -0.512693E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.05843580     iterations=     7 aa     0.458696        -1.49662        0.492463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51703814     iterations=    12 aa     0.218882         1.37376        -2.48435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84088982     iterations=     7 aa    -0.446595        -2.10072         2.06483    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.05843580     iterations=    13 aa     0.146158         1.59167       -0.120553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67038851     iterations=     6 aa     -2.22570         1.91364       -0.299946    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.05843580     iterations=     8 aa     -2.11846       -0.124771        -2.17283    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.19006168     iterations=    16 aa    -0.493204         1.13234         2.23145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02306335     iterations=    20 aa     0.220025        -1.36356         2.02136    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.19746675     iterations=     8 aa     -1.43361         1.54007        0.943091E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19006168     iterations=    11 aa      1.02343       -0.946933        -2.65908    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.43542124     iterations=    11 aa     0.990069       -0.916145         2.78724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75860303     iterations=     8 aa     -3.01475        0.790405       -0.168976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75860303     iterations=    15 aa      1.36744        -2.74926        0.133111    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43542124     iterations=    13 aa     -1.05832        0.230852        -1.95747    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43542124     iterations=     8 aa     -2.20480         1.81300         1.38025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97739776     iterations=     8 aa    -0.288754        -1.81073       -0.519659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.51776387     iterations=     9 aa     -2.84762       -0.221021E-01   -0.426364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51776387     iterations=    11 aa    -0.870979        -2.62851        0.216005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75860303     iterations=    10 aa     0.123164        0.289647E-01    -1.79279    
guidesymopt> BEST orientation guidesym value     -20.43542124     for aa     0.9900691437       -0.9161445755         2.787241671     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.0678640     RMS=    0.7753120252E-02
guidesymcheck> mean and sd:         0.4561851026        0.3203193057 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4528654125        0.3393908732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8724234642        2.7044089109       -2.6890972411
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52297 E=    -119.705387667846     steps=   89 RMS= 0.41377E-02 Markov E=    -120.067864002972     t=     3161.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52298 E=    -119.569273610685     steps=  106 RMS= 0.77772E-02 Markov E=    -120.067864002972     t=     3162.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52299 E=    -120.192785144825     steps=  100 RMS= 0.76255E-02 Markov E=    -120.067864002972     t=     3162.1
guidesymopt> initial guidesym value for identity orientation=    -19.71047286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46915796    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46915796     iterations=    10 aa      1.70923        -1.28329        0.182836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71040826     iterations=    11 aa      1.68187       -0.888170         2.16512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46915796     iterations=     9 aa     -2.62266        -1.45087        -1.59808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76252731     iterations=    15 aa     -1.73010       -0.614280         1.09787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91580279     iterations=    10 aa      1.13752        -2.80751        0.205761    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36013568     iterations=    10 aa     0.389884       -0.812317       -0.597357    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84282868     iterations=     9 aa     0.209905        0.324726       -0.900258E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49613538     iterations=    12 aa     0.753087        0.671066       -0.777450E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.49613538     iterations=    13 aa      1.48157        -2.15737         1.42359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89225579     iterations=     6 aa      1.58536       -0.539000       -0.439032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89225579     iterations=    24 aa      1.64155       -0.235080       -0.158173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18662017     iterations=    12 aa      1.10114        -1.16865         1.17091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89225579     iterations=     9 aa      1.54693       -0.672175       -0.562587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21669767     iterations=    10 aa     0.763099        0.230950         2.01673    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.49613538     iterations=    16 aa     0.627265        0.793018        0.239670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91580279     iterations=    15 aa      1.36713         3.01708       -0.281607E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65622230     iterations=    12 aa     -1.90289        0.148844         1.05882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36013568     iterations=     9 aa     -2.05594        0.991984        0.375246    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72288972     iterations=    19 aa    -0.381554        0.116425        -1.11023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46915796     iterations=    11 aa     0.159601E-01     1.11266        -1.42427    
guidesymopt> BEST orientation guidesym value     -20.49613538     for aa      1.481573479        -2.157373663         1.423586007     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1927851     RMS=    0.7625517163E-02
guidesymcheck> mean and sd:         0.4742052785        0.3493735428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7509718499        1.7509718499       -3.4361726387
guidesymcheck> mean and sd:         0.4723861765        0.3655490926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1115298410        3.8625016910       -3.4361726387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52300 E=    -119.920698092335     steps=  200 RMS= 0.57593E-02 Markov E=    -120.192785144825     t=     3162.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52301 E=    -119.853348735121     steps=   79 RMS= 0.63405E-02 Markov E=    -120.192785144825     t=     3162.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52302 E=    -120.469380510379     steps=  127 RMS= 0.47503E-02 Markov E=    -120.192785144825     t=     3162.3
guidesymopt> initial guidesym value for identity orientation=    -19.79093062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52474942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07150667     iterations=    10 aa      1.21181        -1.06546         1.23563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90331674     iterations=    13 aa      1.53457        0.346528         1.74881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15684945     iterations=    11 aa    -0.831865E-01    0.188971         1.22189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15684945     iterations=     8 aa     -2.79671         1.52451       -0.295739    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84301329     iterations=    15 aa     -1.02657        0.204470        -1.60311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96820395     iterations=     7 aa    -0.148684         2.27190        -1.70995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45395570     iterations=    16 aa      2.26420         1.16053         1.33276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52725336     iterations=     8 aa     -1.52128         1.75318       -0.907560E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07150667     iterations=    26 aa     -1.07724        -1.21294        -1.27193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52474942     iterations=    11 aa     -1.75486        -1.21243       -0.168727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18429933     iterations=     9 aa     0.583437        -1.71145        0.139815    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84301329     iterations=    23 aa     0.117146        -1.08395         1.83995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80027560     iterations=    10 aa     -1.53479        -1.03793        0.659926    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84301329     iterations=    10 aa    -0.566750         2.44472         1.13078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96820395     iterations=    11 aa     0.477180         2.45403        -1.93368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07150667     iterations=    12 aa      2.24097        0.299402        -2.06443    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84301329     iterations=    12 aa    -0.789876         2.43362         1.19612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22734033     iterations=    16 aa      1.10562       -0.141298         1.38038    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84301329     iterations=    21 aa    -0.555809       -0.754105        0.483150    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84301329     iterations=    18 aa      2.28961       -0.956743        -1.08824    
guidesymopt> BEST orientation guidesym value     -20.84301329     for aa    -0.5558089037       -0.7541052006        0.4831495178     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4693805     RMS=    0.4750315501E-02
guidesymcheck> mean and sd:         0.4144664652        0.3364865561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5583022325        1.5583022325       -3.4756503098
guidesymcheck> mean and sd:         0.4149362165        0.3301000878 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4300944538        2.4917307968       -3.4909207714
      41        1.4957020148        2.8907583978       -3.2908054015
guidesymcheck> suggest replacing atom       41 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52303 E=     -119.9319312483 steps=  144 RMS= 0.77534E-02                               t=     3162.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52304 E=     -119.6685830753 steps=   61 RMS= 0.45494E-02                               t=     3162.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52305 E=    -120.425375799360     steps=  119 RMS= 0.61142E-02 Markov E=    -120.469380510379     t=     3162.6
guidesymopt> initial guidesym value for identity orientation=    -20.06449369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42483913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40301991     iterations=    18 aa     -2.21407        0.129600         1.91772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89519465     iterations=    16 aa     0.538795        0.758688        0.431284    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54205192     iterations=    16 aa      1.40469         1.41227         2.58817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63711748     iterations=    11 aa     -1.19833       -0.961841        -2.79754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79815772     iterations=    13 aa     0.752655E-01    -2.26771       -0.850764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89519465     iterations=    11 aa     -2.36642        0.433012       -0.938104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53392585     iterations=     8 aa      1.18666       -0.414971        0.556065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89519465     iterations=    12 aa      1.01144       -0.423838E-01    -1.40687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38718849     iterations=    15 aa      2.02671        0.415917        -1.90896    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.42483913     iterations=    20 aa    -0.823680       -0.491978       -0.327213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89519465     iterations=    12 aa     -2.22502       -0.482863       -0.549659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41218717     iterations=     8 aa     0.308234       -0.966279        -1.60095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63711748     iterations=    17 aa     0.827590       -0.585897        0.456513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31960434     iterations=    12 aa    -0.238119         2.46079         1.61550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89519465     iterations=    21 aa     0.942746        0.194329       -0.957922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79815772     iterations=    10 aa     -1.04741        -1.14242         2.82046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63711748     iterations=    11 aa     -1.95668        0.952769        0.479231    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13921495     iterations=     8 aa     -3.04959        0.472902        0.264543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89519465     iterations=     8 aa      1.00123       -0.768376        -2.49049    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42483913     iterations=    13 aa    -0.832620         2.38206         1.21237    
guidesymopt> BEST orientation guidesym value     -21.42483913     for aa     -1.075947888        0.3139496585        -1.822951235     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4253758     RMS=    0.6114230432E-02
guidesymcheck> mean and sd:         0.3997963457        0.4506258937 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        3.0031275500        3.0031275500       -3.6097106117
guidesymcheck> mean and sd:         0.3514282631        0.2892301655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.2900526757        2.2042013943       -3.6429511045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52306 E=    -120.117476739577     steps=   98 RMS= 0.78078E-02 Markov E=    -120.425375799360     t=     3162.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52307 E=    -119.448542129721     steps=   70 RMS= 0.67246E-02 Markov E=    -120.425375799360     t=     3162.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52308 E=    -120.028599863025     steps=  106 RMS= 0.61026E-02 Markov E=    -120.425375799360     t=     3162.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52309 E=    -119.240529304147     steps=  108 RMS= 0.59738E-02 Markov E=    -120.425375799360     t=     3162.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52310 E=    -119.998637645878     steps=   93 RMS= 0.65905E-02 Markov E=    -120.425375799360     t=     3162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52311 E=    -120.390454114348     steps=  142 RMS= 0.75826E-02 Markov E=    -120.425375799360     t=     3163.0
guidesymopt> initial guidesym value for identity orientation=    -20.07100980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.84664435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37835637     iterations=     7 aa     0.221422        0.161905        -1.43621    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.84664435     iterations=    13 aa     0.908734        -3.07964        -1.50975    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.84664435     iterations=    15 aa     -2.86954         1.32102         1.51931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83039733     iterations=    18 aa     0.506945        0.780748        0.445857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61749459     iterations=    12 aa     0.416598        0.895113        0.554807E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83039733     iterations=    15 aa     0.411052        -2.40846         1.01202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26099097     iterations=    14 aa      1.25046         1.13116        -1.16841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31261959     iterations=     8 aa     0.597145         1.19704         2.79881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83039733     iterations=    12 aa      1.02495       -0.742207        -2.50066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61081968     iterations=    13 aa     0.816398         1.46009        -2.32330    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.84664435     iterations=    17 aa    -0.378477         2.37845         1.05233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96030110     iterations=     8 aa     0.407039       -0.531364         1.14956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31119231     iterations=    13 aa      1.43324         1.11248         1.12951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83039733     iterations=     7 aa     0.758206        0.530699       -0.267000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98268767     iterations=    14 aa    -0.966259        -2.26520        -1.27481    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83039733     iterations=     9 aa      1.05345       -0.292743        -1.88104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31261959     iterations=    12 aa     -1.74146        -1.98108         1.21121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18578164     iterations=    15 aa     0.263015        -1.01415        -2.56660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98268767     iterations=    17 aa    -0.692272        0.747750       -0.648225E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61749459     iterations=    11 aa     0.370086        0.916285        0.150397    
guidesymopt> BEST orientation guidesym value     -21.84664435     for aa     -1.094318984        0.3624183217        -1.922484020     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3904541     RMS=    0.7582572820E-02
guidesymcheck> mean and sd:         0.3326911619        0.4242018368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.8199790149        2.8199790149       -3.6742682486
guidesymcheck> mean and sd:         0.2954074824        0.2849685666 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52312 E=    -120.565900794686     steps=  172 RMS= 0.73785E-02 Markov E=    -120.390454114348     t=     3163.1
guidesymopt> initial guidesym value for identity orientation=    -19.81167723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32234973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29908341     iterations=    13 aa      1.21935         1.30504        -2.53115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87466708     iterations=    12 aa      2.39407        -1.14525        0.922992    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32234973     iterations=     9 aa     0.670440        -1.13090         2.47691    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60984391     iterations=    17 aa     -1.81301        -1.24869       -0.210508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81581133     iterations=    13 aa    -0.559365        0.518506E-01     1.35621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24422076     iterations=    11 aa     -1.84569        -1.60424         1.38483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10813134     iterations=    10 aa     -2.66048        -1.17202       -0.151097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24422076     iterations=    17 aa     -2.09307       -0.870967         1.08066    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32234973     iterations=    11 aa    -0.449387E-01    -1.06353         1.46934    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32234973     iterations=    16 aa      2.13176        -1.51449        -1.32776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10813134     iterations=     9 aa     -2.84119         1.04287       -0.356663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81581133     iterations=    11 aa    -0.200164        0.493050       -0.777563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51881930     iterations=    15 aa     -1.13169       -0.603554         2.36385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60984391     iterations=    16 aa      1.09324       -0.593493        -2.32825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60984391     iterations=    20 aa      2.17397        -1.85371         1.46177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60984391     iterations=    12 aa    -0.186892         1.08007         1.73972    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27720793     iterations=    12 aa     0.118274       -0.936157        -1.44717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51881930     iterations=    18 aa     -2.28047        -1.73216        -1.49619    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27720793     iterations=    22 aa     -2.28150        0.482181        0.473806    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32234973     iterations=    17 aa     0.182604        -1.11593         1.83427    
guidesymopt> BEST orientation guidesym value     -21.32234973     for aa      2.131758884        -1.514490246        -1.327761913     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5659008     RMS=    0.7378527303E-02
guidesymcheck> mean and sd:         0.3510490322        0.3539665778 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4745275908        1.4745275908       -3.9489969978
      46        2.0600354265        2.0600354265       -3.2213217962
guidesymcheck> suggest replacing atom       46 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52313 E=     -119.7474482872 steps=   39 RMS= 0.72181E-02                               t=     3163.2
guidesymcheck> suggest replacing atom       14 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52314 E=     -118.8999927147 steps=   74 RMS= 0.64808E-02                               t=     3163.2
guidesymcheck> mean and sd:         0.3513885507        0.3482290865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.9682091496        2.7748674113       -3.2496550277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52315 E=    -118.954575612334     steps=  114 RMS= 0.48378E-02 Markov E=    -120.565900794686     t=     3163.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52316 E=    -120.613391178646     steps=   69 RMS= 0.36150E-02 Markov E=    -120.565900794686     t=     3163.3
guidesymopt> initial guidesym value for identity orientation=    -19.78563643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34902447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63088420     iterations=    25 aa     0.917414        0.340056       -0.796363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98579050     iterations=    10 aa     -1.73106       -0.946529E-01     2.16489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13969941     iterations=     7 aa     -1.36045         2.91616       -0.362377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42855313     iterations=    15 aa    -0.973338        0.239778         1.10368    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34902447     iterations=    17 aa    -0.578348       -0.772956        0.339566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94736127     iterations=     7 aa     0.832466       -0.377520        -1.36844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22089042     iterations=    15 aa      2.21757         1.70348        -1.53933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63088420     iterations=     7 aa     0.517454        0.804906        0.392366    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24654493     iterations=    12 aa     -1.96156        -2.28087        0.940663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42855313     iterations=    10 aa    -0.965895        0.255743         1.07208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85902998     iterations=    13 aa     0.734360       -0.337896       -0.948877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63088420     iterations=    14 aa    -0.319083E-01     1.05534         1.49249    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34902447     iterations=     8 aa     -1.09407        0.416696        -2.01167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63088420     iterations=    15 aa     0.214837        0.976230         1.04418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86385184     iterations=     8 aa     0.550828E-01    0.616657        -1.70273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03353623     iterations=    13 aa      1.60138       -0.749705         1.89251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03353623     iterations=    10 aa     -1.15015        -1.05086        -1.23469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83102035     iterations=    11 aa     -1.11582         1.45379        -1.69858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25059191     iterations=     9 aa     -2.06574        0.966797        0.264595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85846314     iterations=     9 aa     -1.53542        -1.13326         1.62444    
guidesymopt> BEST orientation guidesym value     -21.34902447     for aa     -1.093878276        0.4308782886        -2.031454259     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6133912     RMS=    0.3614993431E-02
guidesymcheck> mean and sd:         0.3407401677        0.2874383506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.2935247750        1.2935247750       -3.3341954694
guidesymcheck> mean and sd:         0.3454912972        0.3378209553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.1388427404        3.3284179600       -3.2061555451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52317 E=    -120.613003651260     steps=   68 RMS= 0.60042E-02 Markov E=    -120.613391178646     t=     3163.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52318 E=    -120.000871023466     steps=   92 RMS= 0.37565E-02 Markov E=    -120.613003651260     t=     3163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52319 E=    -120.612896018705     steps=   56 RMS= 0.62959E-02 Markov E=    -120.613003651260     t=     3163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52320 E=    -120.471528010160     steps=   74 RMS= 0.79172E-02 Markov E=    -120.612896018705     t=     3163.5
guidesymopt> initial guidesym value for identity orientation=    -19.85283809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33855421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20282033     iterations=     9 aa     0.166905        0.672242        0.925548    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33855421     iterations=    12 aa     0.899104         2.02386        0.449095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43192294     iterations=    14 aa    -0.522196        0.693228        0.147246E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33855421     iterations=    13 aa    -0.680386       -0.681731        0.593801E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03640968     iterations=    19 aa    -0.717928        -1.95522       -0.868552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80418055     iterations=     5 aa     -1.78269        0.263711E-02    -1.12861    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.33855421     iterations=    15 aa    -0.759529       -0.594027       -0.166658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02834321     iterations=    10 aa    -0.109197         2.70162       -0.237193    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33855421     iterations=    10 aa    -0.695382       -0.666224        0.180991E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07198513     iterations=    10 aa      1.73030        0.252811        0.496187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92788388     iterations=    16 aa     -2.32633        0.789064       -0.305065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88422390     iterations=    12 aa     0.860150E-02     1.96433         1.97504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79808067     iterations=     8 aa     0.147459        -1.86707        0.848922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83014318     iterations=     8 aa     -1.93100       -0.376137        0.130947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30794845     iterations=     9 aa     0.947920       -0.138076         1.07729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58901538     iterations=    17 aa     0.606044        0.738580        0.215840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43505533     iterations=    10 aa    -0.243251        0.928377       -0.844292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30794845     iterations=     7 aa     0.670528         2.43052        -1.10444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92788388     iterations=     8 aa     -1.67405        -1.96497        0.717793    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.33855421     iterations=    12 aa     -1.40010         2.23373         1.35159    
guidesymopt> BEST orientation guidesym value     -21.33855421     for aa     0.8991041453         2.023856550        0.4490951418     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4715280     RMS=    0.7917166778E-02
guidesymcheck> mean and sd:         0.3363699018        0.2728443147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.2074439455        1.2074439455       -3.8920537822
      26        1.2260872262        1.2260872262       -2.8067740406
guidesymcheck> suggest replacing atom       26 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52321 E=     -119.6876682344 steps=   54 RMS= 0.76422E-02                               t=     3163.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52322 E=     -119.5492307132 steps=  104 RMS= 0.69159E-02                               t=     3163.6
guidesymcheck> mean and sd:         0.3444003771        0.2959032452 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5151821247        1.9595063845       -2.7906919773
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52323 E=    -120.207062073996     steps=  114 RMS= 0.77482E-02 Markov E=    -120.471528010160     t=     3163.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52324 E=    -120.270204314434     steps=  179 RMS= 0.70783E-02 Markov E=    -120.471528010160     t=     3163.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52325 E=    -120.045490368437     steps=  100 RMS= 0.37143E-02 Markov E=    -120.471528010160     t=     3163.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52326 E=    -119.396040073061     steps=   83 RMS= 0.59490E-02 Markov E=    -120.471528010160     t=     3163.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52327 E=    -119.727906809595     steps=  111 RMS= 0.57939E-02 Markov E=    -120.471528010160     t=     3164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52328 E=    -120.444567571000     steps=  111 RMS= 0.58098E-02 Markov E=    -120.471528010160     t=     3164.0
guidesymopt> initial guidesym value for identity orientation=    -20.01084376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17173266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97845837     iterations=    11 aa      1.38193         1.07202        -1.21137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66708657     iterations=     9 aa     -1.33866        -2.21996        -1.33278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17117134     iterations=    10 aa      1.47093        0.866168        -2.28866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66708657     iterations=    15 aa      2.34718        0.400042         1.03013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17117134     iterations=     7 aa    -0.137927         1.27038       -0.423983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04145647     iterations=    11 aa    -0.284769       -0.631236        -1.65790    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17173266     iterations=     8 aa      1.68211        -2.05623         1.36391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99730362     iterations=    16 aa    -0.231080E-01    -1.54829        -2.29029    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.33433752     iterations=    15 aa      1.29711        -2.78939        -1.54516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66708657     iterations=    16 aa    -0.989593        -1.20359         2.92671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17117134     iterations=    18 aa      1.50027        -1.23073        0.719607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17173266     iterations=    17 aa     0.291286        0.942835        0.766970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17117134     iterations=     9 aa    -0.391644        -1.90769       -0.755335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09999311     iterations=     8 aa      1.59188       -0.656303        -1.08339    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33433752     iterations=    13 aa    -0.770812       -0.599491       -0.183808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95026113     iterations=    10 aa     0.374682         1.94913        -1.82947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66708657     iterations=    16 aa      2.34788        0.443911         1.04681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10712754     iterations=    14 aa     0.529435E-01    -1.53418       -0.135240    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33433752     iterations=    12 aa     0.817670        -1.10739         2.57621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66708657     iterations=    11 aa    -0.563183        0.800661       -0.314653    
guidesymopt> BEST orientation guidesym value     -21.33433752     for aa    -0.7708117440       -0.5994913092       -0.1838077704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4445676     RMS=    0.5809842647E-02
guidesymcheck> mean and sd:         0.3679676995        0.3497814254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4811162297        1.4811162297       -3.8410767882
guidesymcheck> mean and sd:         0.3485991549        0.3202366872 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4753585524        2.6423675617       -3.4727098708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52329 E=    -120.380502890676     steps=   79 RMS= 0.79424E-02 Markov E=    -120.444567571000     t=     3164.1
guidesymopt> initial guidesym value for identity orientation=    -20.05944284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66280351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15437616     iterations=    14 aa      2.03800        0.552413        -1.29497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20881101     iterations=    15 aa    -0.742478        -1.54605       -0.879079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17633963     iterations=    10 aa     0.158348       -0.962588E-02     2.05860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78571394     iterations=     5 aa      2.23901       -0.256056        0.742393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25766131     iterations=    12 aa     0.629741       -0.293977       -0.797463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56418250     iterations=    14 aa     0.751603       -0.267341        0.427085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16534414     iterations=    14 aa     0.326319        0.706522       -0.988588    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.66280351     iterations=    20 aa     -2.40901         1.68188         1.54895    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.66280351     iterations=    16 aa    -0.818442       -0.557239       -0.316802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21598629     iterations=    12 aa     0.251601        0.293865        0.533440    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.66280351     iterations=    11 aa    -0.660234         2.33904         1.14820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26760171     iterations=     8 aa    -0.615948         2.64698       -0.889448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17434291     iterations=     8 aa     -1.13713        -1.89782        0.271145    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.66280351     iterations=    14 aa    -0.854778       -0.507416       -0.430516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19640759     iterations=    12 aa      1.22187         1.74640        -1.29658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17434291     iterations=    12 aa     -2.21745       -0.496419       -0.622628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17633963     iterations=    16 aa     0.182247        0.799183E-01     3.00375    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.66280351     iterations=    14 aa    -0.395820       -0.929424        0.728747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56418250     iterations=    12 aa     -1.74122         1.58802       -0.168619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10080390     iterations=     6 aa    -0.832303        -1.44679        0.490895    
guidesymopt> BEST orientation guidesym value     -21.66280351     for aa     -1.132733886        0.4559512609        -2.078517406     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3805029     RMS=    0.7942358190E-02
guidesymcheck> mean and sd:         0.3081090645        0.2891496405 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3155850888        0.3255103616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6016712074        2.4255683716       -3.6695068308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52330 E=    -119.733278260980     steps=   74 RMS= 0.60685E-02 Markov E=    -120.380502890676     t=     3164.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52331 E=    -119.870958222913     steps=   66 RMS= 0.59593E-02 Markov E=    -120.380502890676     t=     3164.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52332 E=    -119.805624258574     steps=   88 RMS= 0.62545E-02 Markov E=    -120.380502890676     t=     3164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52333 E=    -120.193902805953     steps=   80 RMS= 0.56347E-02 Markov E=    -120.380502890676     t=     3164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52334 E=    -120.051967584885     steps=   97 RMS= 0.46067E-02 Markov E=    -120.380502890676     t=     3164.4
guidesymopt> initial guidesym value for identity orientation=    -20.03621459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31793840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77507000     iterations=    11 aa     -1.07451       -0.326527E-01     1.45655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26379549     iterations=    12 aa    -0.473984        -1.36913       -0.398303    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31793840     iterations=    11 aa      1.04636        -2.99151        -1.54883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76107369     iterations=    12 aa    -0.394742E-01    -2.37187        0.842189    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31793840     iterations=     9 aa    -0.968792       -0.301087       -0.831411    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31793840     iterations=    19 aa    -0.745490       -0.640216       -0.836096E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95878654     iterations=     9 aa    -0.153592E-02    -1.88540        -1.59103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28987947     iterations=    12 aa     0.268764        0.928364         2.69310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77507000     iterations=     9 aa     0.447564        -2.20821       -0.675525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76107369     iterations=    13 aa     -1.05671        -1.98595        0.360700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28987947     iterations=    13 aa     -2.45373       -0.306102        0.223171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37890744     iterations=    10 aa      1.62801         2.45528       -0.950607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33337401     iterations=     8 aa     -1.48327        0.374535         1.66631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30576702     iterations=     7 aa      1.02084        -2.57950       -0.524928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77507000     iterations=    11 aa    -0.712979        0.660610        0.366725E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14126434     iterations=     7 aa     -2.59245        -1.35267       -0.181957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26379549     iterations=    15 aa    -0.839621         1.57177        0.855293    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31793840     iterations=     6 aa    -0.887887E-01    -1.06546         1.33673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59039189     iterations=     6 aa     -2.40685       -0.353030        0.638027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28236190     iterations=    13 aa     0.238302        0.822656         2.30949    
guidesymopt> BEST orientation guidesym value     -21.31793840     for aa    -0.7454900856       -0.6402162666       -0.8360959694E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0519676     RMS=    0.4606749103E-02
guidesymcheck> mean and sd:         0.3387608840        0.2808092090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.2138650408        1.2138650408       -3.7815558025
guidesymcheck> mean and sd:         0.3493000606        0.3256460623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8932089382        2.9505737133       -3.7204881528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52335 E=    -120.051115559085     steps=   72 RMS= 0.68041E-02 Markov E=    -120.051967584885     t=     3164.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52336 E=    -119.481536328480     steps=   74 RMS= 0.74322E-02 Markov E=    -120.051115559085     t=     3164.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52337 E=    -119.690474696379     steps=   92 RMS= 0.76324E-02 Markov E=    -120.051115559085     t=     3164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52338 E=    -119.898933057307     steps=   85 RMS= 0.64792E-02 Markov E=    -120.051115559085     t=     3164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52339 E=    -120.081249813549     steps=   59 RMS= 0.65808E-02 Markov E=    -120.051115559085     t=     3164.6
guidesymopt> initial guidesym value for identity orientation=    -20.09467301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76614890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28370091     iterations=     8 aa      3.02484        0.891181       -0.379183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41283914     iterations=    11 aa      2.27942        0.411235         1.74626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13094635     iterations=    12 aa     -1.80852        -1.26288       -0.169588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25491483     iterations=    11 aa     -1.56788       -0.222070       -0.236270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27209084     iterations=    15 aa      1.72571        0.452980        0.506956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22344647     iterations=     7 aa     0.981446        -1.12905         1.69323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13094635     iterations=    11 aa      1.01964        0.463058E-01    -1.31728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64224599     iterations=    19 aa    -0.453554        -1.11769        -2.54323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64899982     iterations=    21 aa    -0.357672        -2.39018       -0.735444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13094635     iterations=    12 aa     0.601786        0.725990        0.217057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82849271     iterations=    13 aa     -3.49594       -0.233922        -1.37739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29739423     iterations=    24 aa     0.352523       -0.101282        -2.78506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34599298     iterations=    13 aa      1.24227         1.19242        -1.21176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27899497     iterations=     9 aa      1.95491        0.490878        -2.14470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13094635     iterations=    10 aa      1.01438       -0.915370        -2.67904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41283914     iterations=     9 aa      1.84609        0.644969        -2.54079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82849271     iterations=    19 aa     0.663783E-01     1.08038        -1.55268    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.76614890     iterations=    13 aa      1.53131         1.52044        0.135239E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24155552     iterations=     6 aa    -0.494129        0.270777       -0.396884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22344647     iterations=     7 aa     0.500073         1.78927        0.285131E-01
guidesymopt> BEST orientation guidesym value     -21.76614890     for aa     -1.130694500        0.4085421094        -2.016715008     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0812498     RMS=    0.6580821063E-02
guidesymcheck> mean and sd:         0.3051751104        0.3046744471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3259414169        1.3259414169       -3.3026360802
guidesymcheck> mean and sd:         0.3177209098        0.3448407991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7418742513        2.5036347158       -3.7002005267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52340 E=    -120.040680027923     steps=   99 RMS= 0.63799E-02 Markov E=    -120.081249813549     t=     3164.7
guidesymopt> initial guidesym value for identity orientation=    -20.00846326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13190515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18184523     iterations=    24 aa     -1.86378       -0.615884        0.488139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88866866     iterations=    11 aa      1.40215        -1.67248       -0.119579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20333819     iterations=     9 aa     -1.65121        -2.41323       -0.771712E-04
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44882607     iterations=    16 aa      2.02814        0.850615       -0.444813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33113675     iterations=     8 aa     0.655142         1.05834       -0.182886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29351160     iterations=     7 aa     0.359533        0.667303        -2.46247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22791986     iterations=    16 aa     0.714964       -0.787513        -1.47659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13190515     iterations=    12 aa     0.806937        -2.36721         1.15011    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44882607     iterations=     8 aa     0.692881E-02    -1.07826         1.44087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13190515     iterations=    13 aa     -2.35540        0.147879       -0.886709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63320159     iterations=    12 aa     -2.39151       -0.148793        0.942396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23571872     iterations=    13 aa     -2.74962        0.807249       -0.396857    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44882607     iterations=    14 aa      1.94817        -1.98993        -1.47979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20333819     iterations=    22 aa     0.122976        0.179424       -0.205947E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13190515     iterations=    12 aa     -2.08638       -0.806912       -0.442779    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44882607     iterations=    12 aa     0.655221         2.11894        0.547776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12974136     iterations=     7 aa     -1.48790        0.308555       -0.353504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13190515     iterations=    18 aa     -2.16692         1.54887        -1.33192    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44882607     iterations=    17 aa     -1.26174         2.23884         1.31463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33113675     iterations=    10 aa      1.94168        -1.40855         1.68997    
guidesymopt> BEST orientation guidesym value     -21.44882607     for aa     0.6552210418         2.118938023        0.5477759810     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0406800     RMS=    0.6379857286E-02
guidesymcheck> mean and sd:         0.3428107716        0.2928061530 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3356039118        0.2853683592 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52341 E=    -119.029328547243     steps=  115 RMS= 0.79165E-02 Markov E=    -120.040680027923     t=     3164.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52342 E=    -119.422875305386     steps=  111 RMS= 0.67184E-02 Markov E=    -120.040680027923     t=     3164.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52343 E=    -119.667044301682     steps=  104 RMS= 0.78224E-02 Markov E=    -120.040680027923     t=     3165.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52344 E=    -120.180838152693     steps=  229 RMS= 0.77836E-02 Markov E=    -120.040680027923     t=     3165.1
guidesymopt> initial guidesym value for identity orientation=    -19.91030265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11273106    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50200195     iterations=    13 aa    -0.156201        -1.03687         1.13192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86134518     iterations=    13 aa     -1.02661       -0.708527         2.46592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14247562     iterations=    11 aa    -0.379914E-01    -1.85771       -0.195945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03258237     iterations=     8 aa     0.971897        0.896809       -0.742174    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86134518     iterations=    10 aa      2.35114        0.886657         1.11653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50200195     iterations=    25 aa      2.33801       -0.303661        -1.01739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53477969     iterations=    16 aa     -2.28672        0.879849        -1.11856    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86134518     iterations=    19 aa    -0.628805        0.670456       -0.115123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53477969     iterations=    19 aa    -0.367358        -2.26709        0.778335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50200195     iterations=    10 aa      2.33840       -0.656270        -1.14950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11598125     iterations=    11 aa     -1.17411       -0.846217         1.08893    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86134518     iterations=    10 aa      2.34784       -0.319002E-01    0.784685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05493811     iterations=    12 aa    -0.446919        -2.37816         1.96308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40585602     iterations=    14 aa     -1.19785        -1.65983        -1.40633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48407685     iterations=     5 aa      1.29772        0.210718         2.00192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20591671     iterations=     8 aa     0.714537        0.714397         2.52700    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86134518     iterations=    11 aa      2.31361       -0.209726        0.709054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50200195     iterations=    18 aa     -1.52034         2.13857         1.38802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48407685     iterations=    12 aa     0.247359        -1.06775       -0.669040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53477969     iterations=    15 aa     -2.02681       -0.859984       -0.339132    
guidesymopt> BEST orientation guidesym value     -20.86134518     for aa      2.313614252       -0.2097261835        0.7090544892     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1808382     RMS=    0.7783584462E-02
guidesymcheck> mean and sd:         0.4331231189        0.3965240016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.1285193426        2.1285193426       -3.1954149482
guidesymcheck> mean and sd:         0.4076494989        0.3222820366 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52345 E=    -119.978604005934     steps=  172 RMS= 0.64527E-02 Markov E=    -120.180838152693     t=     3165.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52346 E=    -119.682158327375     steps=  113 RMS= 0.79640E-02 Markov E=    -120.180838152693     t=     3165.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52347 E=    -119.555759731905     steps=   96 RMS= 0.75020E-02 Markov E=    -120.180838152693     t=     3165.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52348 E=    -120.079509135664     steps=   73 RMS= 0.51660E-02 Markov E=    -120.180838152693     t=     3165.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52349 E=    -120.178857793984     steps=  104 RMS= 0.73801E-02 Markov E=    -120.180838152693     t=     3165.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52350 E=    -119.851042257693     steps=   96 RMS= 0.70218E-02 Markov E=    -120.178857793984     t=     3165.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52351 E=    -119.936393663708     steps=   84 RMS= 0.60726E-02 Markov E=    -120.178857793984     t=     3165.5
guidesymopt> initial guidesym value for identity orientation=    -19.91856013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30485341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05761358     iterations=    10 aa     0.544173         1.97962        -1.97593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92843516     iterations=    10 aa     0.582059         2.44689       -0.487529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28522071     iterations=    22 aa    -0.480979         2.24419         1.15605    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34988748     iterations=    13 aa     -2.12766        0.521111        0.936108    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43222787     iterations=    14 aa     0.469000         1.09188        -2.16501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30485341     iterations=    17 aa    -0.834151       -0.557981       -0.317052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97745888     iterations=    11 aa     0.648939       -0.488134        -2.74129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92333222     iterations=    16 aa      1.36152        0.912598       -0.376896    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51185619     iterations=    15 aa      1.02228        0.282076E-01    -1.21724    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97287467     iterations=    13 aa      2.49689       -0.681971        0.347880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76106679     iterations=     8 aa      1.66275        -1.67432       -0.789809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21429526     iterations=    10 aa    -0.633371       -0.464946       -0.223520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99276107     iterations=    13 aa     -1.63042       -0.276333         2.29143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09444275     iterations=     9 aa     -1.72555        0.424502       -0.158635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43222787     iterations=    13 aa    -0.691143        0.641982        0.670043E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98212706     iterations=    12 aa     -1.38791       -0.287125        0.637061    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51185619     iterations=    16 aa     -2.14046         1.44147        -1.27892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21429526     iterations=    12 aa     0.403328         2.41589        0.616176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92843516     iterations=    13 aa      1.26549         2.26521       -0.698653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97287467     iterations=     8 aa    -0.485920        0.340439        0.217026    
guidesymopt> BEST orientation guidesym value     -20.51185619     for aa     -2.140461505         1.441473895        -1.278920793     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9363937     RMS=    0.6072600177E-02
guidesymcheck> mean and sd:         0.4657127335        0.2909764860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4028600085        1.4028600085       -3.1825981278
guidesymcheck> mean and sd:         0.4898652986        0.3488846629 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.9215495361        2.4838735218       -2.9329071162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52352 E=    -119.718004617670     steps=  136 RMS= 0.62148E-02 Markov E=    -119.936393663708     t=     3165.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52353 E=    -118.620206922588     steps=  125 RMS= 0.75316E-02 Markov E=    -119.936393663708     t=     3165.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52354 E=    -119.683908132590     steps=  120 RMS= 0.67850E-02 Markov E=    -119.936393663708     t=     3165.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52355 E=    -119.648022716259     steps=   90 RMS= 0.71873E-02 Markov E=    -119.936393663708     t=     3165.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52356 E=    -120.136457099151     steps=  101 RMS= 0.72030E-02 Markov E=    -119.936393663708     t=     3165.9
guidesymopt> initial guidesym value for identity orientation=    -19.88981877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44958594    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51042834     iterations=    12 aa     -2.36639        0.231710E-01    0.878385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44958594     iterations=    10 aa     -1.03339        0.277847        -1.72681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44958594     iterations=    13 aa      1.72720        -2.23612        -1.41427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00551447     iterations=    11 aa     -2.86395        0.811138        0.257907    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20274015     iterations=    15 aa     0.855878         1.27244       -0.865930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11950428     iterations=    12 aa     0.124265        0.853093        -1.53268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06490441     iterations=    13 aa     -2.51997        0.819197        0.676946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05017827     iterations=    12 aa     -1.67495        -1.46121        -1.62126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99111263     iterations=     8 aa     -2.79781        0.346448        -1.17298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44958594     iterations=     8 aa    -0.727822         2.43542         1.17820    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51042834     iterations=    12 aa     -2.39535       -0.186440        0.959754    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87330510     iterations=     8 aa    -0.671074         1.10339         2.48031    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72337181     iterations=     8 aa    -0.520525        0.349818        -1.35108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99111263     iterations=     7 aa      2.96419       -0.353885         1.24143    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09738159     iterations=     9 aa     -1.09160        -1.45110         1.30763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44958594     iterations=    13 aa      2.25248        -1.12540        -1.14608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51042834     iterations=    21 aa     0.256307         2.35703       -0.889028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20274015     iterations=     8 aa      1.00187        -1.45674        0.978986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00551447     iterations=     7 aa      2.94116         1.10572       -0.363388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99111263     iterations=    18 aa     -2.39353       -0.895431       -0.886059    
guidesymopt> BEST orientation guidesym value     -20.87330510     for aa    -0.6710735151         1.103386802         2.480308808     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1364571     RMS=    0.7202970863E-02
guidesymcheck> mean and sd:         0.4255409374        0.2820125827 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370230269        0.3167316212 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4806076502        1.5671043626       -3.4786730050
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52357 E=    -118.800547018000     steps=  111 RMS= 0.53772E-02 Markov E=    -120.136457099151     t=     3166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52358 E=    -119.613677467585     steps=   97 RMS= 0.51974E-02 Markov E=    -120.136457099151     t=     3166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52359 E=    -119.804421251735     steps=   75 RMS= 0.46994E-02 Markov E=    -120.136457099151     t=     3166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52360 E=    -119.439694815742     steps=  137 RMS= 0.60629E-02 Markov E=    -120.136457099151     t=     3166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52361 E=    -119.562792718157     steps=   77 RMS= 0.62725E-02 Markov E=    -120.136457099151     t=     3166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52362 E=    -119.852904145051     steps=   89 RMS= 0.50461E-02 Markov E=    -120.136457099151     t=     3166.3
guidesymopt> initial guidesym value for identity orientation=    -19.83449901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38926350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35777065     iterations=    13 aa    -0.151501E-01     2.48283        0.738190    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38926350     iterations=     8 aa    -0.348221       -0.912071        0.457568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35777065     iterations=    13 aa    -0.464772         2.50879        0.879354    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41301243     iterations=    11 aa      1.93798         1.83309         1.33442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84967055     iterations=    10 aa     0.326343        -2.79374        0.605945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85264706     iterations=    13 aa     0.305119       -0.978132        0.700099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05598583     iterations=    16 aa    -0.896096         1.92828        -1.68874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93716869     iterations=     8 aa     -1.93856         1.52562       -0.810873    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.41301243     iterations=    13 aa    -0.222017        0.994993        -1.31415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87688319     iterations=    11 aa      2.24334        -2.18637       -0.113797    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41301243     iterations=     7 aa      2.31368        0.224532        0.791029    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41301243     iterations=    11 aa    -0.550773        0.780618       -0.590094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38926350     iterations=    10 aa     0.524106         2.14314        0.422628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05598583     iterations=    12 aa      1.37059       -0.403365       -0.640242    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52413564     iterations=    13 aa     0.348031         2.28924       -0.914798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35777065     iterations=     9 aa     0.921568E-02     2.47948        0.729967    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.52413564     iterations=     9 aa    -0.338085         2.19303       -0.595218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22274676     iterations=    10 aa    -0.468176         1.07695       -0.792803E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41301243     iterations=    18 aa    -0.908438        0.296486        0.594569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90159772     iterations=     8 aa      1.41233         1.08902         2.37886    
guidesymopt> BEST orientation guidesym value     -20.52413564     for aa     0.3480313195         2.289240201       -0.9147983766     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.8529041     RMS=    0.5046140858E-02
guidesymcheck> mean and sd:         0.4617028914        0.3847680402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.2081267049        2.2081267049       -3.3941339950
guidesymcheck> mean and sd:         0.4383449881        0.3035423176 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52363 E=    -119.658218654920     steps=  133 RMS= 0.57668E-02 Markov E=    -119.852904145051     t=     3166.4
guidesymopt> initial guidesym value for identity orientation=    -19.95131483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39498584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42458423     iterations=    11 aa    -0.864131E-01    -2.35970       -0.808408    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93543673     iterations=    13 aa     0.319197       -0.921845       -0.690194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43862458     iterations=    20 aa    -0.401618        -1.02795         1.24844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05608488     iterations=    24 aa    -0.150190E-01   -0.140540        0.721264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15894358     iterations=    10 aa     0.364541       -0.328907E-01     1.82348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42458423     iterations=    15 aa    -0.734461        0.554244        0.356296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34833949     iterations=    12 aa    -0.831804       -0.435833       -0.709384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21573254     iterations=    15 aa    -0.714808        0.353940        0.320885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21573254     iterations=    16 aa    -0.816365       -0.693439         2.48318    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98282433     iterations=    12 aa    -0.799552        0.823796       -0.971217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93833479     iterations=    10 aa      1.24788        0.483463        0.351831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98282433     iterations=    11 aa      1.48712        -1.49737       -0.653961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17783709     iterations=     8 aa     0.375982        0.773191        0.146344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07966146     iterations=    13 aa     -1.59387         2.35736        0.806889    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93543673     iterations=    13 aa     -2.25892        0.404850        0.751256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93833479     iterations=    20 aa      1.09973        0.827067        0.814814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17783709     iterations=    14 aa     0.345140        0.788611        0.221469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93833479     iterations=    12 aa     -1.26330        -1.45161        0.963461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78960199     iterations=    11 aa     0.319825       -0.470640        -1.55674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07966146     iterations=     9 aa     0.670401       -0.562889         2.92141    
guidesymopt> BEST orientation guidesym value     -20.93543673     for aa     -2.258921904        0.4048499993        0.7512561042     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6582187     RMS=    0.5766757917E-02
guidesymcheck> mean and sd:         0.3874102634        0.2984706318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5668861043        1.5668861043       -3.4147586139
guidesymcheck> mean and sd:         0.4026249956        0.3387331622 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.4776054384        2.3710982126       -3.6522263509
      63        1.5293238183        2.1306139134       -3.5732675462
       5        1.5910138585        3.1578999628       -3.4147586139
guidesymcheck> suggest replacing atom        5 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52364 E=     -119.4549084598 steps=   43 RMS= 0.75139E-02                               t=     3166.5
guidesymcheck> suggest replacing atom       22 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52365 E=     -119.2702723106 steps=  113 RMS= 0.77416E-02                               t=     3166.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52366 E=    -119.711661437974     steps=  120 RMS= 0.71216E-02 Markov E=    -119.658218654920     t=     3166.6
guidesymopt> initial guidesym value for identity orientation=    -19.84694420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41891765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41237322     iterations=     9 aa     -1.37974         2.18509         1.22367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41237322     iterations=    17 aa      1.43429         1.68932       -0.186928E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87489267     iterations=     9 aa      1.52467       -0.512815       -0.521311    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58367009     iterations=    10 aa     0.104100         1.01182        -1.38120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37195095     iterations=    14 aa     -1.06910        0.515719        -2.06592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41891765     iterations=    19 aa     -1.55490         2.57992        -1.57879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90478289     iterations=     9 aa     -1.66784        -1.30326        -1.50077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41891765     iterations=    13 aa     -2.12507       -0.609335       -0.615656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96548031     iterations=     9 aa     0.702307        -3.01173        0.299874    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58367009     iterations=    16 aa     -1.01425        0.146835         1.43625    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58367009     iterations=    17 aa    -0.310671        0.891911       -0.577640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41891765     iterations=     8 aa     -1.82682        -1.15099       -0.295373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96548031     iterations=     6 aa    -0.606441        -2.95809        0.244076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97673075     iterations=    10 aa    -0.611336        0.516960E-01    -2.06475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37195095     iterations=    16 aa    -0.526552       -0.822800        0.573170    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64107266     iterations=    13 aa      1.14050        0.702299         2.41628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29123601     iterations=    23 aa     -1.21747       -0.783035         2.35980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41237322     iterations=    17 aa    -0.526147       -0.762713        0.154252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91691097     iterations=     9 aa    -0.600364E-01   -0.649924E-01   -0.874174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37195095     iterations=    17 aa      2.04293        -1.66437        -1.34890    
guidesymopt> BEST orientation guidesym value     -20.64107266     for aa      1.140501204        0.7022990357         2.416278729     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7116614     RMS=    0.7121576307E-02
guidesymcheck> mean and sd:         0.4750551248        0.3972180333 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7462325249        1.7462325249       -3.6551931717
      18        2.1530817079        2.1530817079       -3.7446283676
guidesymcheck> suggest replacing atom       18 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52367 E=     -119.4446178583 steps=   99 RMS= 0.73650E-02                               t=     3166.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52368 E=     -118.7303609052 steps=   72 RMS= 0.54487E-02                               t=     3166.7
guidesymcheck> mean and sd:         0.4752869554        0.3658490457 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52369 E=    -119.153319707605     steps=  100 RMS= 0.68072E-02 Markov E=    -119.711661437974     t=     3166.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52370 E=    -119.697068799051     steps=   83 RMS= 0.73871E-02 Markov E=    -119.711661437974     t=     3166.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52371 E=    -119.712700703150     steps=   69 RMS= 0.67298E-02 Markov E=    -119.711661437974     t=     3166.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52372 E=    -119.532698606333     steps=   86 RMS= 0.71330E-02 Markov E=    -119.712700703150     t=     3166.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52373 E=    -119.112706480533     steps=   86 RMS= 0.52528E-02 Markov E=    -119.712700703150     t=     3167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52374 E=    -119.437363579482     steps=   91 RMS= 0.64375E-02 Markov E=    -119.712700703150     t=     3167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52375 E=    -119.855170294980     steps=   94 RMS= 0.55316E-02 Markov E=    -119.712700703150     t=     3167.1
guidesymopt> initial guidesym value for identity orientation=    -19.87824730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20007842    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34995682     iterations=    14 aa     -2.32865        -1.04938         1.29831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26036695     iterations=    16 aa      2.40185        0.356333         1.10138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21680089     iterations=     9 aa    -0.607005        0.842477         2.45504    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34995682     iterations=    13 aa     -1.19779         1.80753       -0.156271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10791996     iterations=     9 aa     -1.49656         1.59080        -1.50501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02028640     iterations=    21 aa     -2.92062       -0.395372        0.461809    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.34995682     iterations=    10 aa      2.13773         1.79665        -1.48443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20007842     iterations=    13 aa    -0.623979         1.09166         2.33527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26036695     iterations=     9 aa      1.52001        -1.55635        0.109551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93443725     iterations=     7 aa      1.61413        -1.03602         1.46945    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.34995682     iterations=    15 aa     0.799854         2.29262        -1.12430    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36096192     iterations=     9 aa     -2.44353         1.26238         1.61957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80961781     iterations=     7 aa     -2.14201         1.42663         1.01949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80961781     iterations=     7 aa    -0.492364       -0.717475       -0.916087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00649680     iterations=    12 aa      2.33180       -0.870612E-01    0.301583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97325103     iterations=     9 aa     0.517946E-01    -1.41056        0.449883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26036695     iterations=    10 aa     -1.14483       -0.199299         1.93372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93443725     iterations=     9 aa     0.154902        -1.66788        0.159090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93191727     iterations=     7 aa    -0.930471         1.13386        0.681685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32406324     iterations=     8 aa      1.70026         1.29254       -0.296399    
guidesymopt> BEST orientation guidesym value     -20.36096192     for aa     -2.443527938         1.262375375         1.619570480     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8551703     RMS=    0.5531648186E-02
guidesymcheck> mean and sd:         0.4942310526        0.3578092399 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.6554193117        1.6554193117       -3.0057158176
      40        1.8070751757        1.8070751757       -3.1284956696
guidesymcheck> suggest replacing atom       40 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52376 E=     -118.8312496388 steps=   70 RMS= 0.76001E-02                               t=     3167.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52377 E=     -119.2688672009 steps=  158 RMS= 0.70133E-02                               t=     3167.3
guidesymcheck> mean and sd:         0.4954608251        0.3824368808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.3065478038        2.9973362564       -3.1133758904
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52378 E=    -119.270359922152     steps=  140 RMS= 0.59041E-02 Markov E=    -119.855170294980     t=     3167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52379 E=    -119.007608031293     steps=  139 RMS= 0.69282E-02 Markov E=    -119.855170294980     t=     3167.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52380 E=    -119.295494897956     steps=  155 RMS= 0.66309E-02 Markov E=    -119.855170294980     t=     3167.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52381 E=    -119.055118018949     steps=  146 RMS= 0.70173E-02 Markov E=    -119.855170294980     t=     3167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52382 E=    -120.135123710800     steps=  145 RMS= 0.72755E-02 Markov E=    -119.855170294980     t=     3167.7
guidesymopt> initial guidesym value for identity orientation=    -19.86749852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36022354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11004211     iterations=    13 aa     -1.28829        0.893123        -1.99547    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40167320     iterations=    12 aa    -0.688892       -0.880769        0.149740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36022354     iterations=    15 aa      1.09019       -0.415447        -2.41884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80421571     iterations=     8 aa     0.432667       -0.703466        0.793244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87357885     iterations=     6 aa    -0.392322       -0.110274        -2.10870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36022354     iterations=    10 aa      1.00988        0.965644E-02    -1.75247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74334090     iterations=     9 aa    -0.677358E-01     1.48179        0.644263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94646505     iterations=     9 aa    -0.345849         1.27222        0.940720    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24999796     iterations=    12 aa    -0.711129       -0.752791         2.84850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04670409     iterations=    13 aa    -0.531782        -2.09631         1.75844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95354926     iterations=     8 aa     -2.48992         1.40551        0.211840E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12357225     iterations=    12 aa     -1.27039        -1.93898         1.48670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36022354     iterations=    20 aa      3.06535       -0.773112         1.37705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30001670     iterations=    13 aa     -1.64693         1.29575        0.199769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81274013     iterations=    14 aa    -0.270501        -2.13669       -0.408517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30001670     iterations=    11 aa      1.07826       -0.266045         1.06339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97783444     iterations=     8 aa    -0.546005         1.70995        0.803508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69054821     iterations=     8 aa    -0.272601        0.507216        -2.99165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36022354     iterations=     8 aa     -1.65531        -1.56252       -0.209087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36022354     iterations=    21 aa    -0.885793        0.849137         2.59843    
guidesymopt> BEST orientation guidesym value     -20.40167320     for aa    -0.6888920901       -0.8807692895        0.1497397671     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1351237     RMS=    0.7275479399E-02
guidesymcheck> mean and sd:         0.4832467856        0.3363553181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9374990750        1.9374990750       -3.1194588517
guidesymcheck> mean and sd:         0.5217944753        0.3779011697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9668663175        2.4056027449       -3.9790054865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52383 E=    -119.873626199851     steps=   79 RMS= 0.49117E-02 Markov E=    -120.135123710800     t=     3167.7
guidesymopt> initial guidesym value for identity orientation=    -20.40063636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48569148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71663963     iterations=     9 aa     0.450409        0.672170        0.360110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49043782     iterations=     8 aa     -2.09997        0.900364         1.87867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58998368     iterations=    13 aa    -0.897181        -2.61460       -0.975186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49043782     iterations=     9 aa    -0.745265        -1.19032       -0.496734    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71663963     iterations=    10 aa    -0.307976        0.932770         2.05754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21939075     iterations=     7 aa     0.256743        -1.83521       -0.243842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50828632     iterations=    18 aa     -1.08359        -1.56117       -0.639209    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50828632     iterations=     7 aa     -1.87517       -0.906195        -1.29978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26406942     iterations=    10 aa     -1.43995       -0.342745       -0.243279    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31170553     iterations=    12 aa      1.18947         1.13433         1.19864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49043782     iterations=    12 aa     0.568006         1.66174       -0.994830E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15409563     iterations=    11 aa     -2.04100        -1.54805        0.839262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50828632     iterations=    15 aa      1.18487        -1.60518         1.05614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48569148     iterations=     8 aa     -3.00932        0.989160       -0.132751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49043782     iterations=    10 aa     -1.52744         1.37087         1.52005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66609677     iterations=     7 aa     -1.13376         1.77030       -0.294761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15117864     iterations=     9 aa     0.648250         2.07020         1.25087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61414006     iterations=    11 aa     -1.19898       -0.533683         2.14341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20981294     iterations=     8 aa    -0.986551         2.23619        0.224582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66609677     iterations=     7 aa    -0.407891        -1.22598        -2.01479    
guidesymopt> BEST orientation guidesym value     -20.71663963     for aa    -0.3079759276        0.9327697528         2.057543062     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8736262     RMS=    0.4911676808E-02
guidesymcheck> mean and sd:         0.5109745203        0.3952892208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0412060853        2.0412060853       -3.2810044112
guidesymcheck> mean and sd:         0.5352501280        0.4335255562 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.2199744676        3.6384526290       -3.0866670893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52384 E=    -119.249626421420     steps=  147 RMS= 0.75788E-02 Markov E=    -119.873626199851     t=     3167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52385 E=    -119.694609092588     steps=  106 RMS= 0.71071E-02 Markov E=    -119.873626199851     t=     3167.9
guidesymopt> initial guidesym value for identity orientation=    -19.82590821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16274889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46743028     iterations=    17 aa      1.33065         2.80794         1.49035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57224763     iterations=    10 aa    -0.506881       -0.801958        0.420385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06039522     iterations=    12 aa    -0.233820         2.23297        -2.25449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33270916     iterations=    13 aa    -0.311677         1.02793         2.11751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33270916     iterations=    10 aa     0.820766        0.323490       -0.643705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41160069     iterations=    14 aa      2.10516       -0.479347        0.813834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69885355     iterations=    11 aa    -0.128834        0.763427        0.855222    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04412954     iterations=    18 aa    -0.298205         1.23261        0.743261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81724505     iterations=    14 aa     -1.57895         2.46279        0.275482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06411272     iterations=     9 aa     -1.24695        -1.49807        0.614496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23654293     iterations=    29 aa    -0.377610        -1.11053        -1.83621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46743028     iterations=    25 aa      2.01148       -0.953832        0.378710    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57224763     iterations=    13 aa     -1.01267       -0.849378E-01    -1.28119    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57224763     iterations=    13 aa      2.33699        0.188409E-01   -0.828992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96885279     iterations=    13 aa     -1.04929         1.60067        0.937931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41160069     iterations=    10 aa      2.19040       -0.225875        0.949953    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57224763     iterations=     7 aa      2.15722        0.653045       -0.535330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16888884     iterations=    10 aa     -2.50352        0.700412        0.364454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86491581     iterations=    13 aa    -0.461318         1.44648        -1.76761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46743028     iterations=    23 aa     0.997512        -1.98702       -0.358032    
guidesymopt> BEST orientation guidesym value     -20.57224763     for aa      2.336986496        0.1884093465E-01   -0.8289921646     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6946091     RMS=    0.7107111043E-02
guidesymcheck> mean and sd:         0.4798152805        0.3863278125 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7554291168        1.7554291168       -3.4519495001
guidesymcheck> mean and sd:         0.4507665510        0.3368813882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4930324617        1.6270630365       -3.0668466537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52386 E=    -119.184369036177     steps=   80 RMS= 0.65843E-02 Markov E=    -119.694609092588     t=     3168.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52387 E=    -118.953537478661     steps=  132 RMS= 0.73237E-02 Markov E=    -119.694609092588     t=     3168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52388 E=    -119.643865706519     steps=   85 RMS= 0.64973E-02 Markov E=    -119.694609092588     t=     3168.1
guidesymopt> initial guidesym value for identity orientation=    -19.69944472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00044443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81398763     iterations=    13 aa    -0.511721        -1.29380       -0.554705    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.99766695     iterations=     7 aa     0.686089        -1.61082       -0.603184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89186529     iterations=    10 aa    -0.856559        -1.57213       -0.616337    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.99766695     iterations=     6 aa     -1.50178        0.187594         1.03582    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34355174     iterations=    11 aa     -1.06044       -0.661512         2.54411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73794607     iterations=     8 aa    -0.539522E-01   -0.158497E-01   -0.125483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81398763     iterations=    22 aa      1.57783         1.16487        -1.24404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81398763     iterations=     7 aa    -0.687567         1.67997        0.622612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01937268     iterations=    14 aa     -2.69609       -0.294674        0.639329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10802434     iterations=    18 aa     0.687216        0.563161       -0.743049E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10802434     iterations=    12 aa    -0.538068        -2.27435        0.639068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09504075     iterations=    13 aa    -0.548577         2.22017       -0.500001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90976572     iterations=     8 aa     0.847635         3.06323        0.548644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98814480     iterations=    15 aa     0.330198        0.805045        0.424951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04111781     iterations=     9 aa     -1.47668        -1.46930        0.181856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89186529     iterations=     8 aa     -1.89362       -0.782364        -1.52966    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.34355174     iterations=    12 aa     0.751057E-01    0.997222        -1.48704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84654346     iterations=     8 aa    -0.950537         1.45875       -0.214980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05623824     iterations=    13 aa      1.49832        0.811205        0.702710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93865903     iterations=     9 aa    -0.686313        0.496956         1.12764    
guidesymopt> BEST orientation guidesym value     -20.34355174     for aa     0.7510571948E-01    0.9972223527        -1.487038681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6438657     RMS=    0.6497281838E-02
guidesymcheck> mean and sd:         0.5236456024        0.4802609410 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        2.4805199352        2.4805199352       -3.4631475225
       8        2.8125928956        2.8125928956       -3.6700541919
guidesymcheck> suggest replacing atom        8 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52389 E=     -119.1978282519 steps=   92 RMS= 0.60020E-02                               t=     3168.2
guidesymcheck> suggest replacing atom       59 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52390 E=     -118.9532256050 steps=  114 RMS= 0.47521E-02                               t=     3168.3
guidesymcheck> mean and sd:         0.4752111241        0.3346194289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6694014102        2.8681206594       -2.8955802874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52391 E=    -119.504633390020     steps=  144 RMS= 0.66405E-02 Markov E=    -119.643865706519     t=     3168.4
guidesymopt> initial guidesym value for identity orientation=    -20.08108775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86467503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15403020     iterations=    15 aa     0.662940        0.998455        -2.36902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58639504     iterations=     8 aa      1.09300         1.99130        0.109988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57269170     iterations=     9 aa      1.87551        -1.82322        -1.45426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97193011     iterations=    15 aa    -0.911658         1.96210       -0.335189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97193011     iterations=     9 aa     -2.27799        -1.20891         1.36502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49992363     iterations=     8 aa    -0.388692        -1.33020       -0.437110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65987760     iterations=    14 aa     0.596931         2.01376        0.511516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65987760     iterations=    19 aa      1.97728        0.758482       -0.608244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25775021     iterations=     8 aa     -1.30353         1.06779       -0.140472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27297616     iterations=    11 aa     -1.54812        0.483638        -1.59394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57269170     iterations=    19 aa    -0.708595       -0.746188        0.298587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51091979     iterations=    16 aa     -1.31173         2.20989       -0.217533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39834934     iterations=     9 aa      1.34699       -0.205280        -2.27917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22715193     iterations=     9 aa     -2.49547         1.60603        0.402455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65987760     iterations=    28 aa     -1.28270        0.653656        -2.33192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52187680     iterations=     8 aa     -1.65234        0.744228         2.01176    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15403020     iterations=    11 aa     -1.92671        -1.97534        -1.34010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36928002     iterations=     8 aa      1.61109       -0.712291       -0.755795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43594594     iterations=    12 aa     0.722210E-01    -1.42094        0.989338    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15403020     iterations=    14 aa     0.819334E-01     1.00022        -1.46995    
guidesymopt> BEST orientation guidesym value     -21.15403020     for aa     0.8193337806E-01     1.000221975        -1.469954922     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5046334     RMS=    0.6640505784E-02
guidesymcheck> mean and sd:         0.3969080628        0.2697192311 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4177594283        0.3495134665 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.5343742409        2.1604608915       -3.0981578109
      18        1.9715031725        2.7372959727       -2.9683049974
guidesymcheck> suggest replacing atom       18 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52392 E=     -119.4913964235 steps=   70 RMS= 0.58705E-02                               t=     3168.4
guidesymcheck> suggest replacing atom        3 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52393 E=     -118.9474808422 steps=   67 RMS= 0.66331E-02                               t=     3168.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52394 E=    -119.316225821940     steps=   78 RMS= 0.75643E-02 Markov E=    -119.504633390020     t=     3168.5
guidesymopt> initial guidesym value for identity orientation=    -19.91980336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29191201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56931550     iterations=    23 aa     0.581968        -1.32218        0.701128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64946553     iterations=    15 aa     -1.95678        -1.01165       -0.314262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56931550     iterations=     9 aa     -1.64133       -0.596262        -1.92635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56931550     iterations=    17 aa     0.873346         1.56343       -0.728047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70582231     iterations=    12 aa      1.11186        0.728521         2.47277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25734235     iterations=    15 aa      1.75353       -0.106808       -0.277192    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29191201     iterations=    11 aa      1.32037        0.805729        -3.08896    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56931550     iterations=     8 aa     0.239064         1.72104       -0.188293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18320842     iterations=     8 aa      1.80769       -0.772606        -2.25590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18320842     iterations=    12 aa      1.06071        -1.68193         1.50881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08857310     iterations=     7 aa      1.86594         2.34132        0.193631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33265432     iterations=     8 aa     -1.02530        0.759374       -0.918770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47265856     iterations=    13 aa      2.07788        -1.75089        -1.46753    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29191201     iterations=    14 aa    -0.223864        -2.36693       -0.854706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47265856     iterations=    15 aa    -0.781933       -0.615447       -0.270585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63576626     iterations=    18 aa     0.107959        -2.43466         1.03074    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29191201     iterations=    13 aa     0.886415E-01     1.01371        -1.49428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70582231     iterations=    17 aa     0.892869       -0.429276        0.649420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25734235     iterations=    15 aa    -0.903679        -1.23783         1.32890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70582231     iterations=    21 aa     -2.35576       -0.587102         1.10919    
guidesymopt> BEST orientation guidesym value     -21.29191201     for aa    -0.8723601292        0.3662961531        0.8357227441     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3162258     RMS=    0.7564317326E-02
guidesymcheck> mean and sd:         0.3806877732        0.2993522579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.2966682251        1.2966682251       -3.4980953862
guidesymcheck> mean and sd:         0.3781881911        0.3088940481 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.3055869126        2.6022551377       -3.4980953862
       7        1.3447301127        2.0701047241       -3.5080333291
guidesymcheck> suggest replacing atom        7 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52395 E=     -119.2803735991 steps=  106 RMS= 0.65233E-02                               t=     3168.6
guidesymcheck> suggest replacing atom        8 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52396 E=     -119.1598038256 steps=   86 RMS= 0.56753E-02                               t=     3168.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52397 E=    -119.210781974997     steps=   88 RMS= 0.65771E-02 Markov E=    -119.316225821940     t=     3168.7
guidesymopt> initial guidesym value for identity orientation=    -20.51786403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03702272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81624397     iterations=    14 aa     -1.62080        -1.52597       -0.519692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52191737     iterations=     8 aa    -0.517591        0.766938        -2.49534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02968636     iterations=     8 aa    -0.518090       -0.823449        0.963948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86809772     iterations=     9 aa     -1.24712       -0.207884        0.583833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81624397     iterations=    20 aa      1.07186        0.297981        -1.72539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94597985     iterations=    13 aa     -2.23531       -0.176992         1.25707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64291658     iterations=    17 aa    -0.263389       -0.433462       -0.816737    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45576170     iterations=    11 aa      2.16454       -0.756996        0.568132    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74359204     iterations=    14 aa     -1.29928         1.51815        -1.47765    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47613594     iterations=    14 aa      2.24807        0.120418         1.66856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02968636     iterations=    16 aa    -0.981147        0.332889        -1.49871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55052844     iterations=    10 aa     0.815496        0.818229         2.38646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02091869     iterations=    11 aa     0.118574         2.28033        0.940145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81624397     iterations=     8 aa      1.26970       -0.113706        -2.35225    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81495612     iterations=     7 aa      1.70596        0.185828        -1.77270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69799235     iterations=     6 aa    -0.883810       -0.167073        -1.73431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02968636     iterations=     7 aa      2.17625        -1.03535       -0.972766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93246679     iterations=    13 aa    -0.180010       -0.141244        0.587045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94489645     iterations=     9 aa     0.887228        -1.00082        -2.57089    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45576170     iterations=    12 aa    -0.468526        0.786619       -0.311028    
guidesymopt> BEST orientation guidesym value     -21.45576170     for aa    -0.4685260804        0.7866189375       -0.3110277222     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2107820     RMS=    0.6577058592E-02
guidesymcheck> mean and sd:         0.3943827740        0.2969865302 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3966977654        0.3406214510 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.4927511183        1.7384913340       -3.5602762436
      49        1.9625656735        3.2046055166       -3.3517462766
guidesymcheck> suggest replacing atom       49 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52398 E=     -119.2110470307 steps=   44 RMS= 0.69771E-02                               t=     3168.8
guidesymcheck> suggest replacing atom       38 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52399 E=     -119.3533642805 steps=  120 RMS= 0.76689E-02                               t=     3168.8
guidesymcheck> new minimum improves the energy from     -119.2107820     to     -119.3533643    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52400 E=    -119.659652159743     steps=  140 RMS= 0.56843E-02 Markov E=    -119.353364280509     t=     3168.9
guidesymopt> initial guidesym value for identity orientation=    -20.21860858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57683222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67146808     iterations=    24 aa      2.17443        0.430719       -0.824318    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70448486     iterations=     9 aa     0.958486       -0.661940        -1.96380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37578977     iterations=    22 aa     -1.10798        0.865445        0.470471    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68666953     iterations=     9 aa     0.695244        0.784230        0.306245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28013491     iterations=    12 aa    -0.226709       -0.343757       -0.829077    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78565558     iterations=    15 aa     0.552042       -0.886988       -0.232787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99635245     iterations=     6 aa     -2.67210        0.374939       -0.307698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37578977     iterations=    10 aa     -1.63607        -1.14907         2.39803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28592968     iterations=    16 aa     -1.15192       -0.293864        -2.89455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50041057     iterations=    16 aa     0.106894        -2.11662        0.804165    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78565558     iterations=    11 aa     0.521225       -0.907357       -0.296821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70448486     iterations=    18 aa      2.09270        -2.20261         1.52798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68666953     iterations=    14 aa     -1.02966        -1.86822        0.466636    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81233409     iterations=    10 aa    -0.347393        0.888850       -0.720696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78565558     iterations=     9 aa     0.987087         2.18397        -1.23178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78565558     iterations=     9 aa     -1.54289         1.43028        0.166475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50413552     iterations=    13 aa      2.62240        -1.42155       -0.109930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50413552     iterations=    11 aa    -0.140827        0.121566        -1.30476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51612757     iterations=    13 aa     0.844483         1.56655       -0.614134    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68666953     iterations=     5 aa    -0.787349         1.24701         2.54898    
guidesymopt> BEST orientation guidesym value     -20.81233409     for aa    -0.3473929523        0.8888504864       -0.7206961234     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6596522     RMS=    0.5684261139E-02
guidesymcheck> mean and sd:         0.4507280052        0.3160515963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4800521982        1.4800521982       -3.2123538429
guidesymcheck> mean and sd:         0.4956454870        0.4199947472 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.9193746529        2.4295411619       -3.5856501466
      18        2.0927230733        2.2356596360       -2.9165189137
guidesymcheck> suggest replacing atom       18 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52401 E=     -120.1943335003 steps=  133 RMS= 0.72219E-02                               t=     3169.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52402 E=     -119.5303777966 steps=   95 RMS= 0.78924E-02                               t=     3169.1
guidesymcheck> new minimum improves the energy from     -119.6596522     to     -120.1943335    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52403 E=    -118.369867209277     steps=  119 RMS= 0.62310E-02 Markov E=    -120.194333500279     t=     3169.2
guidesymopt> initial guidesym value for identity orientation=    -20.36072516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96052218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50631086     iterations=    15 aa     0.639917         1.94718         1.54746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60327566     iterations=    11 aa     0.743207         1.07614         2.55251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60327566     iterations=     9 aa     0.926934        0.624330         1.90759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79195783     iterations=    11 aa     -1.63828        0.341236         1.95336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70648666     iterations=    10 aa      1.68605         1.09624         1.39383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70648666     iterations=    13 aa     0.600070        -1.83238        -1.16434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50631086     iterations=     7 aa    -0.168187        -1.81595         2.11268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43472127     iterations=     7 aa      1.17373        0.385374E-02    0.120197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56183839     iterations=    20 aa     0.763841         1.46948         1.42117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56183839     iterations=    11 aa     -1.66979       -0.476716E-01   -0.251418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62766455     iterations=    12 aa      1.06539       -0.777023       -0.597759    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08781665     iterations=    16 aa    -0.242316         1.03287        -1.07331    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08781665     iterations=    15 aa     -1.03352        0.207010         1.00814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79195783     iterations=     7 aa     -1.42224        -1.42012        -1.30560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71967831     iterations=    11 aa    -0.758645         2.35860         1.51223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88107370     iterations=    11 aa     0.320689         2.36519        -1.03722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52222994     iterations=     9 aa    -0.365834       -0.154142        -1.43602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68221225     iterations=     8 aa     -1.55267       -0.340194        -1.63910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79195783     iterations=    10 aa      1.12399        -1.46742        0.696908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62766455     iterations=     8 aa      1.22307       -0.427644       -0.961771E-01
guidesymopt> BEST orientation guidesym value     -21.08781665     for aa     -1.033516079        0.2070103421         1.008136902     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1943335     RMS=    0.6231002581E-02
guidesymcheck> mean and sd:         0.4582394265        0.3771912934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6052079702        1.6052079702       -3.5417598099
guidesymcheck> mean and sd:         0.4183523119        0.3056110018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.3472721470        1.4790336142       -3.3635834803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52404 E=    -119.406136284575     steps=   84 RMS= 0.76863E-02 Markov E=    -120.194333500279     t=     3169.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52405 E=    -119.969039421159     steps=  120 RMS= 0.58548E-02 Markov E=    -120.194333500279     t=     3169.3
guidesymopt> initial guidesym value for identity orientation=    -20.38537905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58844741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50182593     iterations=     7 aa      1.21543         1.26541        -1.41946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20606562     iterations=     6 aa    -0.927039        -1.17495        0.463619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74401391     iterations=     8 aa      1.34265        0.626950        0.539895    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99288269     iterations=     8 aa      2.31254        0.109534       -0.980912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75364551     iterations=     9 aa      1.94611        -1.25363        0.133154E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76880640     iterations=    21 aa     0.852723       -0.662573       -0.259665E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56740652     iterations=    10 aa      1.71005       -0.825142         2.29660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74401391     iterations=    15 aa     0.352936E-01    -2.25704         2.00989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49775400     iterations=    10 aa     -1.78027        0.628690       -0.357050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49775400     iterations=     9 aa     0.279254         2.54354        -1.88270    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51301778     iterations=    15 aa     -2.98637       -0.268500        0.142612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79974790     iterations=    12 aa     0.333405       -0.894358       -0.801867    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99288269     iterations=    14 aa      1.24872         1.73112        0.250684E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79974790     iterations=    12 aa     -2.28837        -1.23058         1.24144    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99288269     iterations=    14 aa    -0.600691       -0.808472        0.131908E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61315881     iterations=     6 aa    -0.527292       -0.943993       -0.589474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32378087     iterations=    10 aa     -1.45472        0.453691         1.77072    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30762428     iterations=     9 aa      1.78407        -2.13638        0.564578E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28662751     iterations=    11 aa     0.310072        0.317144       -0.379766    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99288269     iterations=     7 aa     0.705318E-01     2.22046        0.705691    
guidesymopt> BEST orientation guidesym value     -20.99288269     for aa    -0.6006908124       -0.8084720096        0.1319075976E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9690394     RMS=    0.5854848967E-02
guidesymcheck> mean and sd:         0.4786351079        0.3154875881 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4445286058        0.2781911893 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52406 E=    -120.235662161740     steps=   68 RMS= 0.46414E-02 Markov E=    -119.969039421159     t=     3169.4
guidesymopt> initial guidesym value for identity orientation=    -20.12522270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87236199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58513984     iterations=     8 aa      1.73469       -0.284608       -0.504937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31538321     iterations=    12 aa     -2.59803       -0.773087E-01    0.977206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57857942     iterations=     9 aa      1.91987         2.05634        -1.38092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36521868     iterations=    16 aa      2.91803         1.49509       -0.196173    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10105385     iterations=    12 aa      2.21957       -0.230453        0.727300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23143846     iterations=    10 aa    -0.152392       -0.572020       -0.161818    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78239495     iterations=    17 aa     -2.24711         1.57464        -1.35464    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87236199     iterations=    14 aa      1.17159         1.76452        0.117385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48498867     iterations=     8 aa     -2.81965        0.206849         1.68546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61478402     iterations=    11 aa     0.404091         1.73313         1.91952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78239495     iterations=    14 aa     -2.26044       -0.504746       -0.693111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87236199     iterations=    19 aa     -1.23031        0.671096        -2.44600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53530613     iterations=    17 aa     -2.16952       -0.925467        0.885387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61478402     iterations=     9 aa      1.42926        0.106814       -0.772393E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58513984     iterations=    16 aa      1.04239        -1.83957        -1.70049    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10105385     iterations=     6 aa    -0.898256        0.470316        0.470192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36521868     iterations=    16 aa    -0.404338         3.03859       -0.268662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55358970     iterations=    11 aa     -1.19613         1.73201       -0.372130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24562736     iterations=     7 aa      1.20130         2.68859       -0.236667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29651719     iterations=    11 aa      1.90540        0.590619       -0.360182    
guidesymopt> BEST orientation guidesym value     -21.10105385     for aa      2.219571589       -0.2304532270        0.7273000344     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2356622     RMS=    0.4641413674E-02
guidesymcheck> mean and sd:         0.4290500193        0.3075385925 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4675824956        0.3656567923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52407 E=    -119.951167756982     steps=   61 RMS= 0.69772E-02 Markov E=    -120.235662161740     t=     3169.5
guidesymopt> initial guidesym value for identity orientation=    -19.95204398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28188314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17232451     iterations=     8 aa     0.461207         2.64994        -1.07308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30294752     iterations=    18 aa     0.320906         2.39069       -0.948518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22146347     iterations=    17 aa    -0.713133         1.36792        0.681152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12896082     iterations=     7 aa     0.277032       -0.227090         2.21216    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52524756     iterations=    10 aa     0.529422        0.786908        0.155042    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70829561     iterations=     9 aa      1.61312        -1.38497        0.607251E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28188314     iterations=    11 aa     -1.86686        -2.42063        0.275506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92518594     iterations=    12 aa      1.65690       -0.485783       -0.205390E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49781319     iterations=     8 aa     -1.75787         2.01519         1.43144    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70829561     iterations=    11 aa    -0.682877        0.753574       -0.134687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85661006     iterations=    11 aa     0.864895E-01   -0.507249       -0.340053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36324838     iterations=     8 aa     -1.48668       -0.872508        0.584072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30294752     iterations=    16 aa    -0.514538        -1.06347        -2.24418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21878514     iterations=    17 aa    -0.958459         1.52251        -1.86379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06638004     iterations=     7 aa     -1.48708        -1.35780         1.14858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40256939     iterations=    13 aa      2.26913        -1.22612        -1.05051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35956388     iterations=    18 aa     -1.26798       -0.519018        -1.65124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19120241     iterations=    13 aa    -0.174278        0.686109       -0.354295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52524756     iterations=    16 aa     0.562624        -2.32056        0.969360    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70829561     iterations=    13 aa    -0.988082E-01     1.09779        -1.30571    
guidesymopt> BEST orientation guidesym value     -20.70829561     for aa    -0.6828772429        0.7535742201       -0.1346866911     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9511678     RMS=    0.6977234945E-02
guidesymcheck> mean and sd:         0.4959557978        0.3869663547 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4702738079        0.3467846054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5806520452        2.0376557303       -3.7500074156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52408 E=    -120.123385231945     steps=  184 RMS= 0.72347E-02 Markov E=    -119.951167756982     t=     3169.6
guidesymopt> initial guidesym value for identity orientation=    -20.08788902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57561165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57561165     iterations=    15 aa     -1.10879        0.574348        -2.50132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45592844     iterations=    10 aa     0.520005       -0.946495        -1.16673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10159996     iterations=     8 aa    -0.715578E-01    -1.64375        -1.44622    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57561165     iterations=    10 aa     0.521317         2.21306        0.473919    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66091438     iterations=    16 aa     0.186385E-02    -2.31371       -0.863548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15134459     iterations=     9 aa    -0.982490         1.06995        -1.84031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41630737     iterations=     9 aa     -1.27744         1.31618        -1.38391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15134459     iterations=     8 aa    -0.926712         1.16609        -1.95433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00749932     iterations=    10 aa     -1.06588       -0.572456        0.220180E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50802041     iterations=    12 aa     -1.53739        -1.56549       -0.390948E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26620631     iterations=    14 aa    -0.453388        0.342658        0.356547    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57561165     iterations=    20 aa     -1.54050         2.12673         1.23898    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66091438     iterations=    23 aa    -0.502023        -2.09785         3.48814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24456553     iterations=    15 aa      2.07715        0.334084        -1.04408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02418048     iterations=    11 aa    -0.251677        -2.17384        -1.64634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00014925     iterations=     8 aa     -1.60270         2.52214       -0.556420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57561165     iterations=     8 aa      2.46035       -0.466522        -1.08640    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66091438     iterations=     7 aa      1.15140        -1.85450       -0.263859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50802041     iterations=     8 aa      1.10769       -0.277823        -1.95870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41630737     iterations=     9 aa     -1.60802        0.435604       -0.602559    
guidesymopt> BEST orientation guidesym value     -20.66091438     for aa    -0.5020231003        -2.097847338         3.488136021     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1233852     RMS=    0.7234654422E-02
guidesymcheck> mean and sd:         0.4953692831        0.3542160980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.9011726606        1.9011726606       -3.1731405441
guidesymcheck> mean and sd:         0.4704867791        0.2989285920 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52409 E=    -119.385892662691     steps=  104 RMS= 0.74985E-02 Markov E=    -120.123385231945     t=     3169.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52410 E=    -119.482822879202     steps=   94 RMS= 0.71757E-02 Markov E=    -120.123385231945     t=     3169.7
guidesymopt> initial guidesym value for identity orientation=    -20.12801117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74747413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13992042     iterations=     7 aa      1.41803        0.574665        -1.46028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13992042     iterations=     7 aa      1.79940       -0.186542        -2.18604    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96859921     iterations=    13 aa    -0.913574        0.185121         1.01440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13992042     iterations=    15 aa     -1.08343         1.17859         1.70400    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96859921     iterations=    25 aa    -0.450374        0.781712       -0.565380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86973474     iterations=    10 aa      1.12210        0.810680         2.50344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17443020     iterations=    15 aa      1.45466         1.04660        -1.05827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04768930     iterations=     7 aa     -1.67642         1.32078         1.86110    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54223259     iterations=    11 aa     0.488362        -1.10985         2.21553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86973474     iterations=     9 aa     0.559433       -0.835283       -0.358083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86973474     iterations=    13 aa     -1.97776        0.896968        0.416716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28100367     iterations=    16 aa     -2.52676        -1.94494        0.358536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74747413     iterations=    13 aa     0.362963        0.987680        0.892581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54223259     iterations=    10 aa     0.605433        -1.10405         2.36453    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96859921     iterations=    12 aa     0.244671         1.03809        -1.95010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34589594     iterations=    14 aa    -0.333265        -2.11952         1.87017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89662109     iterations=    10 aa    -0.792470       -0.323499        0.451610    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96859921     iterations=     9 aa    -0.139673        0.946921        -1.26246    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96859921     iterations=     9 aa      2.36476       -0.796378E-01    0.735825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05422249     iterations=    13 aa     -1.07910         1.26866       -0.247968    
guidesymopt> BEST orientation guidesym value     -20.96859921     for aa    -0.9135742987        0.1851214733         1.014398166     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4828229     RMS=    0.7175691806E-02
guidesymcheck> mean and sd:         0.4401632387        0.3634369883 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221493508        0.3279905159 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52411 E=    -119.100064956337     steps=   61 RMS= 0.75853E-02 Markov E=    -119.482822879202     t=     3169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52412 E=    -119.116191057070     steps=  118 RMS= 0.79292E-02 Markov E=    -119.482822879202     t=     3169.9
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.28848881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72356982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19110637     iterations=    17 aa     -2.63870        -1.76041       -0.265232    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74770310     iterations=    14 aa    -0.378316         2.38756         1.10873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61165031     iterations=    10 aa      1.72400         2.53535       -0.346942    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82151230     iterations=     9 aa      1.41766         1.56237       -0.486528E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45299620     iterations=     7 aa    -0.846969        -1.23508        -1.51922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72096823     iterations=    17 aa      1.04629        -1.26199        -1.51187    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92817153     iterations=    16 aa     -2.19431        0.283493        0.754833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50435214     iterations=     7 aa      1.38883        0.908724        -1.27445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43371278     iterations=    12 aa     -2.13346        0.813615        -1.49200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19110637     iterations=    14 aa     -2.12601        -2.29902       -0.269824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50435214     iterations=     9 aa      1.28098        -1.32107         1.41359    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99378252     iterations=    13 aa    -0.869198        0.340422        0.662760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92817153     iterations=    13 aa     -1.57200        -2.47608         1.61696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28207888     iterations=     9 aa      1.07526        -1.41079         1.66994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92817153     iterations=     8 aa     0.476515       -0.928108       -0.578977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46240869     iterations=    10 aa    -0.281852E-01    0.681743        0.824544    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72356982     iterations=    15 aa     -1.93123         2.15604        -1.25436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34304042     iterations=     7 aa     0.740031        -1.66160        -1.49778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45299620     iterations=    10 aa      1.37274       -0.559229         1.45800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92817153     iterations=     9 aa    -0.629010         2.07880       -0.586012    
guidesymopt> BEST orientation guidesym value     -20.99378252     for aa    -0.8691980680        0.3404220690        0.6627604507     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.1161911     RMS=    0.7929195534E-02
guidesymcheck> mean and sd:         0.4512321248        0.3618046570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8513233284        1.8513233284       -3.6489055349
guidesymcheck> mean and sd:         0.4405679788        0.3309850662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52413 E=    -119.122064832086     steps=  114 RMS= 0.78120E-02 Markov E=    -119.116191057070     t=     3170.0
guidesymopt> initial guidesym value for identity orientation=    -20.24925367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76870342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21647224     iterations=    11 aa     0.458727       -0.313392        -1.70907    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18521430     iterations=     8 aa    -0.654662         1.50411        -1.80631    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16105055     iterations=     7 aa      2.34362        0.542076        0.991175    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16105055     iterations=    16 aa    -0.865643E-01    -2.38168       -0.944496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30581591     iterations=     9 aa      1.79611         1.36409         1.75064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51067642     iterations=     8 aa    -0.195747       -0.642353E-01    -1.10192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65876643     iterations=    18 aa      1.31830       -0.540018       -0.803359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39823250     iterations=    11 aa     0.305061E-01     1.83404        0.346599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40573150     iterations=    17 aa     -1.46426         1.46467         1.78575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63470455     iterations=    10 aa     -1.28672         2.31824         1.38644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16105055     iterations=    13 aa     0.532805         1.12227        -2.34974    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16105055     iterations=    14 aa     0.385763         1.12029        -2.15742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39823250     iterations=    21 aa     0.952864        -1.16992         1.57486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76870342     iterations=    14 aa    -0.711458         2.09118       -0.541492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76870342     iterations=    15 aa     -2.31280       -0.783769         1.16352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65876643     iterations=    13 aa     0.639001         1.50222         1.74411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63470455     iterations=     9 aa      2.21633        -1.07909        -1.17538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65876643     iterations=    15 aa     -1.70913       -0.463200        0.247649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76870342     iterations=    11 aa     0.676040         2.34058        -1.15437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97495121     iterations=    24 aa      2.44882        0.306676        0.649302    
guidesymopt> BEST orientation guidesym value     -21.16105055     for aa    -0.8656433587E-01    -2.381684396       -0.9444962344     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.1220648     RMS=    0.7811976672E-02
guidesymcheck> mean and sd:         0.4228766768        0.3368178519 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4404142584        0.3586593668 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52414 E=    -119.699706422968     steps=  110 RMS= 0.78954E-02 Markov E=    -119.122064832086     t=     3170.1
guidesymopt> initial guidesym value for identity orientation=    -20.24347845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98516680    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01809961     iterations=    17 aa      2.52725        -1.63529         1.33058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34908279     iterations=    21 aa    -0.661068E-01    0.326277         3.16078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01809961     iterations=    13 aa    -0.996261         3.14211        -1.29599    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01809961     iterations=    20 aa     0.434658        0.732310        0.416846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95470920     iterations=    13 aa      1.33414        -2.05017       -0.372906    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01809961     iterations=    16 aa     0.624019        0.570744       -0.136137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54829020     iterations=    11 aa      2.05654        0.241938        -1.58725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95470920     iterations=     7 aa    -0.715663        0.196551        0.602715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83360731     iterations=    10 aa    -0.582155        -1.07638        -2.31923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54829020     iterations=    16 aa      1.46122         1.10601       -0.892634    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66290756     iterations=     9 aa    -0.440518         2.22779        -2.11114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98516680     iterations=    10 aa     0.565986        -1.23489         1.86057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42594955     iterations=     9 aa      1.16827         1.19950        -1.40505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66290756     iterations=    17 aa     -1.24748         1.41685        -1.49057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49382979     iterations=     9 aa    -0.639772       -0.741072        0.874863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83360731     iterations=     8 aa     -2.36166       -0.986054E-01    0.880889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98516680     iterations=     9 aa     0.783883E-01    -1.22429         1.23770    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01809961     iterations=     8 aa     0.987072       -0.563346        -2.45630    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01809961     iterations=     7 aa     0.988170       -0.548830        -2.43589    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83360731     iterations=    12 aa    -0.224462         2.30207       -0.740418    
guidesymopt> BEST orientation guidesym value     -21.01809961     for aa      2.527249534        -1.635290456         1.330579632     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6997064     RMS=    0.7895362875E-02
guidesymcheck> mean and sd:         0.4245168163        0.3027498957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.3587475180        1.3587475180       -3.6183698258
      59        1.6866285760        1.6866285760       -3.4580179127
guidesymcheck> suggest replacing atom       59 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52415 E=     -119.4688952878 steps=  105 RMS= 0.77968E-02                               t=     3170.2
guidesymcheck> suggest replacing atom       16 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52416 E=     -119.9923457505 steps=  141 RMS= 0.73891E-02                               t=     3170.3
guidesymcheck> mean and sd:         0.4699335789        0.3972157130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.0513965211        3.3389790115       -3.6774908468
guidesymcheck> new minimum improves the energy from     -119.6997064     to     -119.9923458    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52417 E=    -120.072283172831     steps=   99 RMS= 0.74528E-02 Markov E=    -119.992345750486     t=     3170.3
guidesymopt> initial guidesym value for identity orientation=    -20.82620288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32861469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81674721     iterations=    12 aa     0.951310         1.38142       -0.620722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59857663     iterations=     5 aa     0.805763         2.57380       -0.107981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10246723     iterations=    10 aa    -0.148115         2.03101       -0.688704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.20692777     iterations=    12 aa    -0.603007         2.34364         1.16811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81674721     iterations=    15 aa     -1.51531       -0.749052        -1.43804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20692777     iterations=    25 aa      1.97868        -1.81497        -1.46231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83464360     iterations=     7 aa     -1.00845        0.724227         1.94778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95561702     iterations=    11 aa     0.691404        -1.76949        -2.04638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69680811     iterations=    12 aa     -1.13945        0.141528       -0.330496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59857663     iterations=     7 aa     0.488626       -0.288884         2.28047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61623763     iterations=     8 aa      1.69418        -1.57422         1.73256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17408212     iterations=     8 aa     0.592470         1.12464        -2.94024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10246723     iterations=    17 aa     -2.05961        -1.77131         1.79361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65676514     iterations=     6 aa    -0.207411        0.106280        -1.13613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24791769     iterations=     8 aa    -0.600888        0.860954       -0.281221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91584218     iterations=     9 aa    -0.901330        0.233710         2.84339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90939253     iterations=     9 aa      1.01850         1.14981        -1.66904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83464360     iterations=     9 aa     -2.05438        -1.08784        -1.06270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96218175     iterations=    10 aa     0.955490        0.329898         2.02697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17408212     iterations=     9 aa    -0.411962        0.764810        -1.17704    
guidesymopt> BEST orientation guidesym value     -21.32861469     for aa    -0.7338356371       -0.9254426127       -0.1340825858     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0722832     RMS=    0.7452765996E-02
guidesymcheck> mean and sd:         0.4518281729        0.3687214187 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.6047008514        1.6047008514       -3.7140345241
      50        1.6469700602        1.6469700602       -2.9651320609
guidesymcheck> suggest replacing atom       50 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52418 E=     -119.4078096677 steps=  110 RMS= 0.73537E-02                               t=     3170.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52419 E=     -119.5932377458 steps=   94 RMS= 0.78784E-02                               t=     3170.5
guidesymcheck> mean and sd:         0.4423476190        0.3407011623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5940217740        2.3629272009       -3.5806485748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52420 E=    -119.566605702396     steps=   81 RMS= 0.75995E-02 Markov E=    -120.072283172831     t=     3170.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52421 E=    -120.112298489486     steps=   69 RMS= 0.57326E-02 Markov E=    -120.072283172831     t=     3170.5
guidesymopt> initial guidesym value for identity orientation=    -20.94849188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63696389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75682666     iterations=     8 aa     -1.90129        -1.27083        0.815794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.22839274     iterations=    25 aa      1.98429        -1.21258       -0.129788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18741188     iterations=     9 aa     0.147679       -0.567854E-01     1.25582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.22839274     iterations=    12 aa      2.36053        0.440994        0.592877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17474124     iterations=     9 aa     -1.91414         1.19438        0.298383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80801927     iterations=    11 aa     -1.67434         1.39375        -1.91998    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.63696389     iterations=    12 aa    -0.262745E-01     2.28395        0.907354    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.63696389     iterations=    13 aa     0.821137        -1.13552         2.51009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17013670     iterations=    14 aa     -2.01109        -1.43818       -0.402592E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17013670     iterations=     9 aa     -2.35063       -0.831357       -0.279179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90180081     iterations=     6 aa     -2.46227       -0.410813        -1.40739    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.63696389     iterations=    17 aa    -0.767508       -0.655360       -0.131323    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25843523     iterations=    15 aa     0.396108        0.780151        0.539937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76244758     iterations=    17 aa    -0.569931E-01     1.45050        -2.69523    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.63696389     iterations=    11 aa      2.04315        0.746294       -0.498592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84222195     iterations=     9 aa     0.505011       -0.209124         2.50495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97718548     iterations=    12 aa    -0.608857        -1.87839         1.61475    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63696389     iterations=    15 aa     0.535896        -1.16618         2.18661    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.63696389     iterations=     8 aa      1.90569         1.00176       -0.344977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87276788     iterations=    10 aa     0.747388        -1.95898        -1.28326    
guidesymopt> BEST orientation guidesym value     -21.63696389     for aa      2.043145083        0.7462941791       -0.4985916381     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1122985     RMS=    0.5732559783E-02
guidesymcheck> mean and sd:         0.4117451401        0.2845531141 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3653808700        1.3653808700       -3.5413105798
guidesymcheck> mean and sd:         0.4056946184        0.2735496870 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52422 E=    -120.051265328141     steps=  125 RMS= 0.61897E-02 Markov E=    -120.112298489486     t=     3170.7
guidesymopt> initial guidesym value for identity orientation=    -20.92887082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72262863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25757479     iterations=     9 aa    -0.432232        0.919462       -0.589289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02525712     iterations=    11 aa     0.219614E-01     1.34589       -0.528498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15163018     iterations=    15 aa      1.06771        0.498657         2.32927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15163018     iterations=     5 aa     -2.23371        0.604301        0.607813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00030401     iterations=    12 aa      1.04003        -1.53532        0.927206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15620796     iterations=    12 aa     0.901427       -0.749790        -2.48625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78119783     iterations=    10 aa     -1.82222       -0.601330       -0.976491    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.72262863     iterations=    25 aa     -1.10378       -0.694865E-01    -1.32625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78245043     iterations=     7 aa     0.831405        0.304916         1.18184    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.72262863     iterations=     9 aa      2.20863        -1.27483        -1.37605    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.72262863     iterations=    14 aa     -1.01300         1.31262        -2.94722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75990082     iterations=    23 aa    -0.915185       -0.471462        0.849947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70937714     iterations=    10 aa     0.376082        -1.45017        0.332968    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.72262863     iterations=    11 aa     -2.02079         1.88782         1.54062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82096524     iterations=    10 aa      2.73426        0.156569E-03   -0.460541E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03117693     iterations=     9 aa      3.16878        0.120120E-01   -0.154766    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.72262863     iterations=    12 aa     0.336544         2.18902        0.720631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07059276     iterations=    10 aa     0.106906        -2.40683        0.703786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03117693     iterations=    15 aa      3.01731        -1.06884       -0.130412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02525712     iterations=    10 aa      1.81896       -0.807493         1.17639    
guidesymopt> BEST orientation guidesym value     -21.72262863     for aa     -2.020794392         1.887820259         1.540618083     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0512653     RMS=    0.6189719801E-02
guidesymcheck> mean and sd:         0.3869265048        0.2817446101 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4491447905        1.4491447905       -3.7318662085
guidesymcheck> mean and sd:         0.3914378609        0.2716939076 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52423 E=    -119.477092947788     steps=  199 RMS= 0.69498E-02 Markov E=    -120.051265328141     t=     3170.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52424 E=    -119.409411620310     steps=  114 RMS= 0.73062E-02 Markov E=    -120.051265328141     t=     3170.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52425 E=    -119.717030192875     steps=  131 RMS= 0.65630E-02 Markov E=    -120.051265328141     t=     3171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52426 E=    -119.706111850148     steps=   75 RMS= 0.79914E-02 Markov E=    -120.051265328141     t=     3171.0
guidesymopt> initial guidesym value for identity orientation=    -20.81867361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48670755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17390802     iterations=     8 aa    -0.552404        0.966237         2.14060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98098339     iterations=    14 aa     -1.26624         2.71517       -0.127283    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.48670755     iterations=    15 aa     -1.16999        0.241632        -1.84046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90494646     iterations=     5 aa     0.789521       -0.471621         1.36500    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.48670755     iterations=    10 aa      2.06074        0.721171       -0.560473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83168394     iterations=     8 aa     0.890369         2.34393         1.87206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19476589     iterations=     9 aa     -1.06427        0.220418         1.12275    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48670755     iterations=    19 aa      2.13172        0.556251       -0.651591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90494646     iterations=    10 aa     -1.37101         1.87289        0.336876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60119761     iterations=    11 aa    -0.991544        0.846925        -1.39978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.33375590     iterations=     9 aa    -0.165023         2.33691        0.674548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74050093     iterations=     7 aa    -0.148783         1.32200       -0.304550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12152521     iterations=    12 aa     -2.23717        0.696689        0.529930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57877347     iterations=     8 aa     -1.00834        -1.67990       -0.467909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12152521     iterations=    14 aa      1.00053        0.612971         2.51496    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.48670755     iterations=    11 aa     0.778590         2.01878        0.449128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98282881     iterations=     6 aa     0.529155         2.13538        -1.14585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90857018     iterations=    10 aa     -1.49579       -0.817029        0.495382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12152521     iterations=     7 aa    -0.220625         2.36991       -0.665762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90857018     iterations=    18 aa     0.737734         1.48531         1.49431    
guidesymopt> BEST orientation guidesym value     -21.48670755     for aa     0.7785899882         2.018780435        0.4491283455     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7061119     RMS=    0.7991352003E-02
guidesymcheck> mean and sd:         0.4070622593        0.2948015145 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7643928554        1.7643928554       -3.4667213197
guidesymcheck> mean and sd:         0.4288475631        0.3126801969 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4852757916        1.9343561762       -3.3168257367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52427 E=    -119.393847146535     steps=   85 RMS= 0.68271E-02 Markov E=    -119.706111850148     t=     3171.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52428 E=    -119.147711873027     steps=   91 RMS= 0.58223E-02 Markov E=    -119.706111850148     t=     3171.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52429 E=    -119.545925902672     steps=  101 RMS= 0.75584E-02 Markov E=    -119.706111850148     t=     3171.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52430 E=    -119.538895307927     steps=  143 RMS= 0.67055E-02 Markov E=    -119.706111850148     t=     3171.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52431 E=    -118.592397637565     steps=   77 RMS= 0.66912E-02 Markov E=    -119.706111850148     t=     3171.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52432 E=    -119.378312826080     steps=   86 RMS= 0.62826E-02 Markov E=    -119.706111850148     t=     3171.4
guidesymopt> initial guidesym value for identity orientation=    -20.51511145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27946917    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27946917     iterations=    15 aa     -1.15888        0.771988        -2.51729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80272311     iterations=     7 aa      1.65067       -0.907953       -0.912215E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41870223     iterations=    12 aa    -0.755266E-01     1.34865       -0.464220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49265027     iterations=     7 aa     -1.49147         1.19121         1.04439    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27946917     iterations=    11 aa     -2.24820         1.72010         1.54236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03424378     iterations=    10 aa      1.28454        -1.58243       -0.726156E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47633432     iterations=     5 aa    -0.698191        0.863268        -1.33399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80272311     iterations=    18 aa      1.63528       -0.936592       -0.114858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33353069     iterations=    13 aa    -0.484934        -2.25558       -0.217124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86457578     iterations=     9 aa      1.27032         1.18938         2.70370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03424378     iterations=    14 aa     -1.27288        -2.09316        -1.44832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04875908     iterations=    15 aa     -1.83513         2.36781        0.219363    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27946917     iterations=    22 aa     0.297785         2.20492        0.691496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03424378     iterations=    17 aa     -1.20946        0.691293E-01     1.37463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83921954     iterations=    12 aa     0.679335        0.589692        0.206825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86457578     iterations=     8 aa    -0.558098        -1.27389        -1.94831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49592026     iterations=     8 aa     0.748215        -1.65123        -1.49176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39581833     iterations=     8 aa     0.959384        0.996959         1.39195    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27946917     iterations=     8 aa      2.22998        -1.34272        -1.39604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04875908     iterations=    13 aa      3.10151       -0.175265       -0.311556    
guidesymopt> BEST orientation guidesym value     -21.27946917     for aa      2.229983782        -1.342719258        -1.396037885     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3783128     RMS=    0.6282556738E-02
guidesymcheck> mean and sd:         0.4614035197        0.3422921689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4534103129        0.3280627707 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52433 E=    -118.792149827961     steps=  111 RMS= 0.76619E-02 Markov E=    -119.378312826080     t=     3171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52434 E=    -118.631952028149     steps=  132 RMS= 0.60923E-02 Markov E=    -119.378312826080     t=     3171.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52435 E=    -117.770390692722     steps=   81 RMS= 0.68166E-02 Markov E=    -119.378312826080     t=     3171.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52436 E=    -118.787642369138     steps=  116 RMS= 0.78376E-02 Markov E=    -119.378312826080     t=     3171.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52437 E=    -118.090209898697     steps=  103 RMS= 0.62151E-02 Markov E=    -119.378312826080     t=     3171.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52438 E=    -119.361068354993     steps=  107 RMS= 0.71481E-02 Markov E=    -119.378312826080     t=     3171.8
guidesymopt> initial guidesym value for identity orientation=    -20.44181556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10273886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27610523     iterations=    11 aa    -0.238492        -1.02178        0.946918    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27610523     iterations=    23 aa     -1.14735        0.125972        -1.68337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84956608     iterations=    19 aa     0.778597        -1.92684       -0.945826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92664119     iterations=    12 aa    -0.756865        -3.24315         1.29667    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47095066     iterations=     5 aa      1.49866        0.630668        0.873305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50297080     iterations=     8 aa     0.824015       -0.268797       -0.483574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39120267     iterations=    11 aa    -0.227704        0.791080        0.512911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53807306     iterations=    12 aa    -0.632455        -2.47561       -0.197246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09725673     iterations=    12 aa    -0.953300        0.314284         1.16574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84956608     iterations=    10 aa    -0.670699        -2.35717        -1.63690    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57306755     iterations=    16 aa      1.75991       -0.859734         1.05635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89198337     iterations=    13 aa    -0.164244        -1.20163        -1.48344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52194177     iterations=    11 aa     -1.09171        -1.06775        -1.47334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60232220     iterations=    11 aa     -1.08329         2.41472       -0.427213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46952737     iterations=    11 aa      1.80750        0.942962        -1.97335    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27610523     iterations=     8 aa     0.950839         1.93396        0.341239    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27610523     iterations=    13 aa      2.15450        -1.54322        -1.44624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84956608     iterations=     9 aa     -1.04112        0.581332       -0.102260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69532222     iterations=     8 aa     0.573260        0.647339       -0.217636E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46889458     iterations=    10 aa     0.584561        -1.43090        -2.04690    
guidesymopt> BEST orientation guidesym value     -21.27610523     for aa    -0.2384917143        -1.021776464        0.9469182202     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3610684     RMS=    0.7148112815E-02
guidesymcheck> mean and sd:         0.4255729117        0.3293382483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6042736633        1.6042736633       -2.8291634939
guidesymcheck> mean and sd:         0.4292319478        0.3381666205 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52439 E=    -120.296220425159     steps=  252 RMS= 0.70775E-02 Markov E=    -119.361068354993     t=     3172.0
guidesymopt> initial guidesym value for identity orientation=    -20.29848909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17766782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37117531     iterations=    12 aa      2.50202         1.98615        0.143875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50006381     iterations=    11 aa     0.490579        -1.90447        0.634856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67645529     iterations=     7 aa     0.735283        -1.75179        -1.93515    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17766782     iterations=    27 aa    -0.659735       -0.777557        0.784240E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28098533     iterations=    12 aa     -1.86603         1.05961        -1.65577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57568905     iterations=     9 aa     -1.57923         1.10527         1.30517    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17766782     iterations=    13 aa     -1.19218        0.594813        -2.28810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94140953     iterations=    12 aa    -0.452207         2.19186       -0.873300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35604954     iterations=     7 aa    -0.273041E-01    0.960153       -0.138303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46353373     iterations=    13 aa     0.748124        0.445350        -2.49139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46353373     iterations=     8 aa     -1.62547        -2.10698       -0.718606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37117531     iterations=    10 aa    -0.100920        0.665904E-01     1.74738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67645529     iterations=    11 aa      1.19329         1.05355        0.988850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14279546     iterations=    13 aa     -2.42163         1.35879        -1.33738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52714925     iterations=    10 aa    -0.927632        -1.58907        -1.34680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14279546     iterations=    14 aa     -1.29630        0.663342         2.99915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52714925     iterations=    10 aa      1.27048         1.29029        -1.78945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89458401     iterations=    19 aa     -2.30484       -0.861660         1.03084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57568905     iterations=    12 aa    -0.989404         1.49715        0.787058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53664419     iterations=    10 aa    -0.300344         1.04748         2.30202    
guidesymopt> BEST orientation guidesym value     -21.17766782     for aa      1.110570358        -1.045791394         2.728869987     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2962204     RMS=    0.7077463566E-02
guidesymcheck> mean and sd:         0.4284124779        0.2953121640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3297084046        1.3297084046       -3.4864933446
guidesymcheck> mean and sd:         0.4018980504        0.2596572623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.3123841514        1.7194482896       -2.8845361529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52440 E=    -120.303476917601     steps=   82 RMS= 0.78810E-02 Markov E=    -120.296220425159     t=     3172.0
guidesymopt> initial guidesym value for identity orientation=    -20.40573490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26649500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.23477123     iterations=    17 aa     -1.02302       -0.293333       -0.942515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44892347     iterations=    10 aa     0.110708E-01   -0.869531E-01    -1.55614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15799361     iterations=    11 aa      1.70219         2.20350        -1.46145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23477123     iterations=    26 aa      2.30697       -0.335340        -1.05549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14762167     iterations=    10 aa    -0.813432        -2.48785        -1.33131    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26649500     iterations=    16 aa    -0.877816        -1.44801         2.97645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15799361     iterations=     8 aa      1.06809        0.311993         1.71034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81370298     iterations=     8 aa    -0.789475         2.60012        0.839109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03715174     iterations=     8 aa    -0.989267        -2.79186         1.26126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51518516     iterations=     7 aa     0.233134         1.91069       -0.824646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.23477123     iterations=     9 aa     -1.16022        0.155515        -1.67787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15799361     iterations=    22 aa    -0.228339        -1.15732        -2.01416    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31822948     iterations=     9 aa     -2.05799         2.21714        -1.41266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74482799     iterations=     7 aa    -0.147133        -2.15231         2.01763    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31822948     iterations=    13 aa     -2.44753       -0.893438E-01   -0.949335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15799361     iterations=    19 aa     -2.24553        0.167455        0.647742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37953044     iterations=     4 aa     -1.27127         1.19665        -1.92319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23477123     iterations=     9 aa      2.30097       -0.733067        -1.20853    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31822948     iterations=    25 aa     0.876373        0.355354        -1.10118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15799361     iterations=    11 aa    -0.339531        -1.17198        -2.16528    
guidesymopt> BEST orientation guidesym value     -21.31822948     for aa     -2.447531367       -0.8934382118E-01   -0.9493345762     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3034769     RMS=    0.7880970584E-02
guidesymcheck> mean and sd:         0.4464701749        0.3652072366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0364490204        2.0364490204       -3.3851002956
guidesymcheck> mean and sd:         0.4310842825        0.3220904278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5625894343        1.6215032965       -3.3619135597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52441 E=    -119.882428058895     steps=   69 RMS= 0.68174E-02 Markov E=    -120.303476917601     t=     3172.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52442 E=    -119.325601303794     steps=   92 RMS= 0.51658E-02 Markov E=    -120.303476917601     t=     3172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52443 E=    -120.060510321456     steps=   89 RMS= 0.70223E-02 Markov E=    -120.303476917601     t=     3172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52444 E=    -119.875821084413     steps=   73 RMS= 0.63121E-02 Markov E=    -120.303476917601     t=     3172.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52445 E=    -119.882555849276     steps=   61 RMS= 0.73188E-02 Markov E=    -120.303476917601     t=     3172.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52446 E=    -120.332958446579     steps=   73 RMS= 0.73691E-02 Markov E=    -120.303476917601     t=     3172.3
guidesymopt> initial guidesym value for identity orientation=    -20.38700803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64981793    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41223383     iterations=    13 aa     -1.24328        -1.88560       -0.435950E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.29886719     iterations=    15 aa     -2.26635         1.71263         1.59799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.20667231     iterations=    28 aa     0.481016         2.38581        -1.26607    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41223383     iterations=    12 aa    -0.347648        -2.27259        0.450034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20689963     iterations=    13 aa     0.304860         1.23041        -1.89038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14875985     iterations=    21 aa    -0.702814        -1.23331         2.78880    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41223383     iterations=    13 aa    -0.510660        0.937056         1.98911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.29886719     iterations=    10 aa      2.30429       -0.473126        -1.12624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58512454     iterations=    10 aa      1.75536       -0.284669         1.88415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14875985     iterations=    12 aa     0.455021         1.22976        -2.54461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29886719     iterations=    22 aa     0.537845        -1.17906         2.12740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55795844     iterations=    18 aa    -0.965474        -2.34144       -0.597150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.29886719     iterations=    11 aa     -1.14895        0.318085E-01    -1.49937    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41223383     iterations=    13 aa     0.144140        0.896465        0.782351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20689963     iterations=    19 aa      2.18965       -0.128852        0.819889    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81266159     iterations=    18 aa     0.933923       -0.959416        -2.53138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29886719     iterations=     8 aa     -1.19648        0.377988        -1.98368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20667231     iterations=    10 aa     0.435838E-02    -1.19319        -1.71689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20667231     iterations=    24 aa     -1.69142         1.25986       -0.348461E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14875985     iterations=    12 aa    -0.939955       -0.684695         2.07654    
guidesymopt> BEST orientation guidesym value     -21.41223383     for aa    -0.3476477597        -2.272591284        0.4500339481     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3329584     RMS=    0.7369094537E-02
guidesymcheck> mean and sd:         0.4411383422        0.3628958254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0704056771        2.0704056771       -3.3996355138
guidesymcheck> mean and sd:         0.4307714579        0.3461537654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9006498160        2.0087477516       -3.3657570835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52447 E=    -119.062458219162     steps=  134 RMS= 0.74455E-02 Markov E=    -120.332958446579     t=     3172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52448 E=    -120.156559361228     steps=   93 RMS= 0.66642E-02 Markov E=    -120.332958446579     t=     3172.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52449 E=    -119.665082382092     steps=  108 RMS= 0.73443E-02 Markov E=    -120.332958446579     t=     3172.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52450 E=    -119.008497072660     steps=   85 RMS= 0.68382E-02 Markov E=    -120.332958446579     t=     3172.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52451 E=    -120.334311886060     steps=   61 RMS= 0.64740E-02 Markov E=    -120.332958446579     t=     3172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52452 E=    -117.944841615380     steps=   73 RMS= 0.67821E-02 Markov E=    -120.334311886060     t=     3172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52453 E=    -119.566337446196     steps=  132 RMS= 0.71243E-02 Markov E=    -120.334311886060     t=     3172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52454 E=    -118.515765295175     steps=  137 RMS= 0.77189E-02 Markov E=    -120.334311886060     t=     3172.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52455 E=    -120.432485181929     steps=  121 RMS= 0.60303E-02 Markov E=    -120.334311886060     t=     3172.9
guidesymopt> initial guidesym value for identity orientation=    -20.12180399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96927235    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25896016     iterations=    14 aa    -0.153927        -1.92531        0.244329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19258560     iterations=     8 aa     0.816882E-01   -0.504392        0.607680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58118438     iterations=    14 aa      1.44302        0.401053        0.426791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82875721     iterations=    12 aa     -1.48593        -2.10937        -1.56622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26646913     iterations=    10 aa     0.140211       -0.286223E-01     1.38946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77045170     iterations=    22 aa     -1.39601        -2.91652         1.45459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82875721     iterations=    15 aa    -0.149227         1.17758        -1.26969    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10569225     iterations=    14 aa     0.651331        0.606380       -0.411647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28808833     iterations=    23 aa      1.65095         1.17327        -1.60404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24450631     iterations=    15 aa    -0.394284        -2.62498       -0.821209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58118438     iterations=    10 aa     -1.65811        0.447835E-01   -0.516690E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82875721     iterations=     5 aa      2.19838        0.228049         1.00191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24450631     iterations=     7 aa      2.07863        -1.29224        0.131967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94673100     iterations=    21 aa     0.748527         2.45147        -1.15940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35973220     iterations=     8 aa     -1.49936         2.51591        0.497687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82875721     iterations=    15 aa    -0.315037         1.10804        -1.00377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77045170     iterations=    25 aa     -2.25906        -1.60808         1.39291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96927235     iterations=    19 aa      2.19681        -1.27499        -1.42172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26423279     iterations=     6 aa     0.534741        0.577367        -2.01752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52847371     iterations=    14 aa     -2.16961       -0.442031       -0.416266    
guidesymopt> BEST orientation guidesym value     -21.10569225     for aa     0.6513314960        0.6063795330       -0.4116466918     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4324852     RMS=    0.6030313504E-02
guidesymcheck> mean and sd:         0.4360252915        0.4034683239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.7128322864        2.7128322864       -3.8207588570
guidesymcheck> mean and sd:         0.4488400712        0.3700591383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9844269700        2.7144157400       -3.4793682631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52456 E=    -119.414042321678     steps=  104 RMS= 0.76260E-02 Markov E=    -120.432485181929     t=     3173.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52457 E=    -119.617293817816     steps=   93 RMS= 0.63547E-02 Markov E=    -120.432485181929     t=     3173.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52458 E=    -119.735343848562     steps=  151 RMS= 0.78310E-02 Markov E=    -120.432485181929     t=     3173.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52459 E=    -120.391041570609     steps=   90 RMS= 0.69285E-02 Markov E=    -120.432485181929     t=     3173.2
guidesymopt> initial guidesym value for identity orientation=    -20.17524248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18295341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27298242     iterations=    11 aa     -1.49949        0.361723        0.213507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18523460     iterations=     7 aa    -0.178978        0.180222E-01   -0.373409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81474458     iterations=    10 aa      1.20963        -1.67080       -0.251799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91642098     iterations=    16 aa    -0.145970         2.25144        0.946347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91642098     iterations=    10 aa      2.17670        0.331872       -0.781729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81474458     iterations=     7 aa     0.715305         1.26517        -2.34045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27553779     iterations=     7 aa     -1.38875        -2.02591        0.604133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21545376     iterations=     7 aa     -1.57365        0.686282         2.38655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91642098     iterations=    27 aa    -0.916848       -0.526602       -0.536622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92538499     iterations=    11 aa     0.848112       -0.355449        0.531524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91642098     iterations=     6 aa    -0.951478       -0.475172       -0.641808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34916320     iterations=    11 aa    -0.221211       -0.581147        -2.07062    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18295341     iterations=    12 aa      1.10729       -0.518954        -2.53150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13806068     iterations=     9 aa     -1.56289       -0.713657       -0.975051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81474458     iterations=    16 aa     0.638848         1.27092        -2.26218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81474458     iterations=    11 aa      2.20385        0.155657        0.969747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91642098     iterations=    23 aa      1.79573         1.11572       -0.313895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33893371     iterations=     7 aa     0.248801       -0.385813         2.17758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91642098     iterations=    19 aa     0.876708         1.93366        0.392829    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18295341     iterations=    14 aa      1.10254       -0.410957        -2.39104    
guidesymopt> BEST orientation guidesym value     -21.18295341     for aa      1.102544558       -0.4109567937        -2.391044994     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3910416     RMS=    0.6928534250E-02
guidesymcheck> mean and sd:         0.4399690234        0.4543725173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        3.2280497862        3.2280497862       -3.7382468357
guidesymcheck> mean and sd:         0.4475046753        0.3794234674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1346095007        2.6583045337       -3.4314658030
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52460 E=    -118.941153506572     steps=  175 RMS= 0.67040E-02 Markov E=    -120.391041570609     t=     3173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52461 E=    -119.836776194466     steps=   71 RMS= 0.66658E-02 Markov E=    -120.391041570609     t=     3173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52462 E=    -120.391255533388     steps=   96 RMS= 0.61287E-02 Markov E=    -120.391041570609     t=     3173.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52463 E=    -119.295574674409     steps=  166 RMS= 0.61813E-02 Markov E=    -120.391255533388     t=     3173.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52464 E=    -120.434558847469     steps=   75 RMS= 0.75663E-02 Markov E=    -120.391255533388     t=     3173.6
guidesymopt> initial guidesym value for identity orientation=    -20.08061078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97949515    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97949515     iterations=     8 aa     -1.21899        0.272398        -1.90470    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16717346     iterations=     9 aa     -2.38263       -0.379943       -0.817638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89115830     iterations=    10 aa     0.881811E-01   -0.997855        -1.48382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97949515     iterations=     6 aa      1.81182         1.10037       -0.361340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75194802     iterations=    16 aa     0.646999         1.28395        -2.28569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75194802     iterations=     6 aa      2.11231         1.20637         1.40113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97949515     iterations=    12 aa     -1.17636        0.364064E-01    -1.57700    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16717346     iterations=    10 aa     0.117601        0.900056        0.884144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25031219     iterations=     6 aa     -2.38669         1.85715        0.461640E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39569040     iterations=     8 aa     0.562142       -0.813979E-01     1.42246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75194802     iterations=    13 aa      1.97468         1.61728         1.53246    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16717346     iterations=    12 aa     0.941947        0.194587        -1.42021    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16717346     iterations=     8 aa      1.07448       -0.221912        -2.15804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89115830     iterations=     8 aa     0.951526       -0.848568E-01     1.09769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17074493     iterations=     9 aa     0.774356        0.481063        -2.55059    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89115830     iterations=    13 aa     0.994108        0.561235         2.18767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39569040     iterations=     9 aa     -2.76830       -0.199846        0.598261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25031219     iterations=    10 aa     0.150271        0.495938E-01     2.46567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46238544     iterations=    12 aa    -0.496138        -1.72300         2.32809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16759556     iterations=    10 aa     0.152823E-03    0.797676       -0.548201E-01
guidesymopt> BEST orientation guidesym value     -21.16717346     for aa     0.9419468189        0.1945865687        -1.420212258     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4345588     RMS=    0.7566291981E-02
guidesymcheck> mean and sd:         0.4383526282        0.4430442656 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        3.1560613706        3.1560613706       -3.8202276566
guidesymcheck> mean and sd:         0.4391080576        0.3647033860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9503709092        2.6103495889       -3.4719235237
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52465 E=    -120.666771141432     steps=  107 RMS= 0.78604E-02 Markov E=    -120.434558847469     t=     3173.7
guidesymopt> initial guidesym value for identity orientation=    -19.99118838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15945899    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15945899     iterations=    14 aa     0.565332        0.638911       -0.242763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88268976     iterations=    12 aa     0.941699       -0.103412         1.06375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.08654345     iterations=    16 aa     0.125884        -1.18711         1.55863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08654345     iterations=    26 aa     -1.13842       -0.117926        -1.26164    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15945899     iterations=    15 aa     0.414858        0.744023        0.162292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51453598     iterations=     9 aa      2.81363        0.306650       -0.430485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51039076     iterations=    11 aa     0.169266         1.89393        -1.92115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08666197     iterations=     5 aa      1.76918       -0.468643        -1.04738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49041365     iterations=    15 aa    -0.332836         1.59044        -1.97870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51453598     iterations=    12 aa    -0.501892        0.108879        -2.24565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51453598     iterations=    10 aa    -0.235412       -0.335978        0.610920E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44532631     iterations=     8 aa     0.864365        -1.27724        0.383829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51039076     iterations=    12 aa     0.869501        -1.48753       -0.983296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51039076     iterations=    13 aa      1.10719        -1.25545       -0.694862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88268976     iterations=    18 aa      1.00153        0.240292         1.69475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44532631     iterations=    29 aa     -2.06833       -0.347059         1.97782    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15945899     iterations=    17 aa     0.602416        0.607497       -0.349406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88268976     iterations=     9 aa     0.933071        0.841476         2.57233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21323866     iterations=     9 aa     0.865111         1.05231        -1.24237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57522046     iterations=    11 aa     -1.43358        -1.61247        0.378284    
guidesymopt> BEST orientation guidesym value     -21.15945899     for aa     -2.546596195        0.3561469135        -1.045980138     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6667711     RMS=    0.7860432711E-02
guidesymcheck> mean and sd:         0.4240903814        0.3626982270 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      61        1.5365289095        1.5365289095       -3.5864426929
      40        1.6049508315        1.6049508315       -3.4494171715
       3        1.7119178020        1.7119178020       -3.5218854590
guidesymcheck> suggest replacing atom        3 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52466 E=     -119.2542969099 steps=   53 RMS= 0.71138E-02                               t=     3173.8
guidesymcheck> suggest replacing atom       61 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52467 E=     -119.1822120580 steps=   57 RMS= 0.69893E-02                               t=     3173.8
guidesymcheck> mean and sd:         0.4521357224        0.4166257450 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.6000349920        2.9092348877       -2.8229968226
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52468 E=    -119.578535023334     steps=   70 RMS= 0.79696E-02 Markov E=    -120.666771141432     t=     3173.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52469 E=    -120.787886025553     steps=   81 RMS= 0.67482E-02 Markov E=    -120.666771141432     t=     3173.9
guidesymopt> initial guidesym value for identity orientation=    -20.13045877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27998529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46154723     iterations=    13 aa     0.528935        0.127892         2.14220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26328217     iterations=     9 aa     0.942842        -1.07514       -0.347498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12155601     iterations=    17 aa     0.888052        0.483500        0.752185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17042901     iterations=     8 aa     -1.63180        0.261129         2.17264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91241886     iterations=    14 aa     -2.29516        0.273578        0.598296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95517439     iterations=    12 aa     0.641209         2.03027        0.492104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95517439     iterations=    15 aa     -1.24120        0.373653        -2.03755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95517439     iterations=     9 aa     -1.24285        0.399913        -2.06941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95517439     iterations=    13 aa     0.850748        -1.13302         2.38874    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27998529     iterations=    11 aa     -2.22452       -0.876794       -0.642269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12155601     iterations=     9 aa     -2.14234        0.351306       -0.288794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46154723     iterations=    11 aa      1.32451         2.59536       -0.609416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95517439     iterations=     9 aa     -1.16713         1.12919        -2.79602    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46696403     iterations=    12 aa     0.866593E-01   -0.412564         1.63116    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27998529     iterations=    16 aa      1.10927        -2.26975        0.955235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54131008     iterations=    18 aa      2.24100        0.623892E-01    0.563802    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27998529     iterations=    17 aa     0.251184        0.812220        0.473116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52728422     iterations=    10 aa      1.24912       -0.979746        -1.21882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54131008     iterations=    13 aa    -0.926492        0.265407        0.366564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52728422     iterations=     7 aa     0.395707        -1.96044        -2.21731    
guidesymopt> BEST orientation guidesym value     -21.27998529     for aa      1.109274742        -2.269754894        0.9552345565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7878860     RMS=    0.6748204370E-02
guidesymcheck> mean and sd:         0.4181103731        0.3828213858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.1822816263        2.1822816263       -3.5124271656
guidesymcheck> mean and sd:         0.4386805040        0.4461838133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.7227565686        3.1193091948       -3.4505436587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52470 E=    -120.790561887793     steps=   81 RMS= 0.37678E-02 Markov E=    -120.787886025553     t=     3174.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52471 E=    -120.765080117024     steps=   76 RMS= 0.61804E-02 Markov E=    -120.790561887793     t=     3174.0
guidesymopt> initial guidesym value for identity orientation=    -19.96539039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94833833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05779842     iterations=    10 aa     -1.72071       -0.474394         1.95481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14360098     iterations=    14 aa      1.11468         2.28168         1.50839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99552664     iterations=     6 aa    -0.410705        -1.71744       -0.248102    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94833833     iterations=    30 aa     0.835650        -1.12532         2.37518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14239125     iterations=     6 aa     0.566651        -1.35205       -0.778236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39781205     iterations=     7 aa     -2.32017        0.835373       -0.956192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14360098     iterations=    20 aa     0.643379        -2.21226        -1.18281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49626974     iterations=    13 aa     -1.51767        -2.08822        -1.54454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49626974     iterations=    15 aa     0.408027        -2.10703       -0.754204    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94833833     iterations=    13 aa     -1.23155        0.738466        -2.45844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36347896     iterations=    16 aa     0.345046       -0.368279         2.71347    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47993142     iterations=     9 aa     -1.01600         1.71653        -1.59386    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94833833     iterations=    10 aa     0.991238         1.86047        0.265678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14360098     iterations=     9 aa     -1.09925       -0.133824E-02    0.490874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39420510     iterations=     9 aa      1.48401         1.27033        -1.09943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14239125     iterations=    15 aa     -1.64377        0.599414        0.516361    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11727151     iterations=     7 aa     0.569672        0.613944       -0.298815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14239125     iterations=    11 aa     0.350444        -1.46300        -1.03912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97332416     iterations=     7 aa      1.66865        -2.04453        0.318389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47993142     iterations=     8 aa     -1.51610       -0.830031        0.623608    
guidesymopt> BEST orientation guidesym value     -21.11727151     for aa     0.5696724567        0.6139444035       -0.2988150406     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7650801     RMS=    0.6180441884E-02
guidesymcheck> mean and sd:         0.4167392336        0.3808143804 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8529814045        1.8529814045       -3.7146372596
guidesymcheck> mean and sd:         0.4218130445        0.4189210093 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.3077585917        2.9992008821       -3.3789265672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52472 E=    -120.764563543700     steps=   71 RMS= 0.63050E-02 Markov E=    -120.765080117024     t=     3174.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52473 E=    -120.818306514957     steps=  105 RMS= 0.69586E-02 Markov E=    -120.764563543700     t=     3174.1
guidesymopt> initial guidesym value for identity orientation=    -20.09628209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15933030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46803300     iterations=     9 aa     -2.40771       -0.733178        0.511157    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75912249     iterations=    15 aa     -1.05955       -0.259063         1.44174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56572447     iterations=    10 aa    -0.517803         1.75619        0.547245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12561913     iterations=     7 aa    -0.313030         1.06629        0.365792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63295170     iterations=     8 aa    -0.148288       -0.336338        0.273289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33315010     iterations=     7 aa    -0.683861         1.63298       -0.707770    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.60867480     iterations=    11 aa     0.231561        0.826081        0.666506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15933030     iterations=    11 aa      2.31639       -0.752272        -1.26431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15933030     iterations=     7 aa     -1.21726        0.442680        -2.12536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15933030     iterations=    13 aa      1.75613        -2.32871        -1.61999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20409798     iterations=    10 aa     0.978657        0.980623E-01     1.37344    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.60867480     iterations=    10 aa    -0.880490        -2.13881        0.243334    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12561913     iterations=    17 aa     0.658215        0.983723        -1.19474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20409798     iterations=    15 aa     0.360057       -0.871695       -0.998702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75417267     iterations=    15 aa    -0.222740        -2.40509       -0.973075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75912249     iterations=    21 aa    -0.191901         1.08914        -1.53529    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.60867480     iterations=    12 aa     -2.13681         2.07600        -1.31848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20409798     iterations=    13 aa     0.948954        0.698478         2.33146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56572447     iterations=    13 aa      1.16320         1.46784       -0.806884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52851355     iterations=    10 aa      1.39072        0.413477        0.333150    
guidesymopt> BEST orientation guidesym value     -21.60867480     for aa     0.2315610476        0.8260805349        0.6665055019     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8183065     RMS=    0.6958593291E-02
guidesymcheck> mean and sd:         0.3504608613        0.3350130307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5232112872        1.5232112872       -3.5916442827
guidesymcheck> mean and sd:         0.3806756783        0.4037952692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8000828517        2.9881077799       -3.7586493325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52474 E=    -119.786927018910     steps=  122 RMS= 0.66793E-02 Markov E=    -120.818306514957     t=     3174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52475 E=    -118.821432970791     steps=  122 RMS= 0.77139E-02 Markov E=    -120.818306514957     t=     3174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52476 E=    -120.706854950727     steps=  104 RMS= 0.70128E-02 Markov E=    -120.818306514957     t=     3174.4
guidesymopt> initial guidesym value for identity orientation=    -20.01233570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36461187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52333141     iterations=    25 aa    -0.408293       -0.898564E-01    -1.64448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37823521     iterations=    10 aa     0.880819        -1.56624        -1.80778    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36461187     iterations=    20 aa     0.551022        0.653535       -0.855122E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13882500     iterations=    13 aa     0.957086        0.725705         2.42184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17723818     iterations=    15 aa     -1.23614        -1.57267        0.818148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51960986     iterations=     9 aa      1.44944         1.24653        -1.42257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18031320     iterations=     8 aa     0.179194        0.769218E-01   -0.428806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80243246     iterations=    18 aa    -0.786546        0.614443       -0.313544    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36461187     iterations=     8 aa     -2.51615        0.605281        -1.07649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52333141     iterations=    12 aa    -0.932829E-01   -0.364625        0.535438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64614762     iterations=    19 aa     -1.09719        0.269351        0.124159    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13049764     iterations=     6 aa     -1.61346        -1.53081         1.83150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80243246     iterations=    16 aa     0.328786E-01     1.20856        -1.99348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10109939     iterations=    10 aa      1.30323         1.63030        0.347955E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80243246     iterations=    12 aa    -0.914473        0.391482        0.160414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10109939     iterations=    14 aa     0.161441         2.17310        0.746376    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36461187     iterations=    12 aa      1.05096        -2.32370         1.02398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52333141     iterations=     8 aa    -0.127068       -0.351432        0.344740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07255916     iterations=     7 aa     0.521352E-02    -2.58799         1.45193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80243246     iterations=    15 aa     -1.20209        -2.45307        -1.47999    
guidesymopt> BEST orientation guidesym value     -21.36461187     for aa     -2.515424159        0.6266241282        -1.082142763     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7068550     RMS=    0.7012770260E-02
guidesymcheck> mean and sd:         0.3869287920        0.3364714738 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8827294851        1.8827294851       -3.4349931652
guidesymcheck> mean and sd:         0.3696257610        0.3047061431 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7703501074        2.3432727258       -3.6740131338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52477 E=    -121.467441565052     steps=  128 RMS= 0.75120E-02 Markov E=    -120.706854950727     t=     3174.5
guidesymopt> initial guidesym value for identity orientation=    -19.86600442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25181298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14234205     iterations=     8 aa    -0.297043         1.47813         1.08117    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25181298     iterations=    10 aa     -1.95783        -1.26127       -0.372913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03627083     iterations=    12 aa     0.507925         2.46490        -1.08661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42206017     iterations=     7 aa     -1.03061        -1.06784        -1.24287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42206017     iterations=    23 aa     -2.69279       -0.997733         2.17882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03627083     iterations=     9 aa     -1.64073         1.52433       -0.785069E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03627083     iterations=     8 aa     -1.87856         1.22118        0.108366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03627083     iterations=    14 aa     0.914940       -0.193132        0.870144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03627083     iterations=    13 aa     -2.33786        0.264660E-01    0.699734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12304101     iterations=     9 aa     -1.14710         1.33826       -0.317403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42206017     iterations=     9 aa      2.35350        0.153878        -1.91428    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25181298     iterations=    22 aa    -0.555798        0.904109         2.19540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03627083     iterations=    11 aa     0.396275         2.46257        -1.05183    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25181298     iterations=    11 aa    -0.861740        -2.14697        0.257273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.23084076     iterations=    12 aa    -0.624251       -0.839667        0.150246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23084076     iterations=    11 aa      2.18910        0.319049       -0.824764    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25181298     iterations=    17 aa    -0.617884        0.892722         2.29220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36510908     iterations=    16 aa    -0.443292        0.444995E-01    -2.12733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14234205     iterations=    14 aa    -0.783244        -1.53770       -0.125813E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36510908     iterations=     9 aa    -0.450411        0.724461E-01    -2.24399    
guidesymopt> BEST orientation guidesym value     -21.25181298     for aa     -1.957827507        -1.261269880       -0.3729132211     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4674416     RMS=    0.7511950040E-02
guidesymcheck> mean and sd:         0.3869026394        0.3487384939 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.4864505257        1.4864505257       -3.6509680960
      40        1.6110976201        1.6110976201       -3.4434080057
guidesymcheck> suggest replacing atom       40 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52478 E=     -120.0667515057 steps=   63 RMS= 0.70227E-02                               t=     3174.6
guidesymcheck> suggest replacing atom        3 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52479 E=     -120.7581408982 steps=   99 RMS= 0.68260E-02                               t=     3174.6
guidesymcheck> mean and sd:         0.3749906748        0.3271913616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7446655688        2.1425136930       -3.5021025861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52480 E=    -119.952933863170     steps=   63 RMS= 0.73932E-02 Markov E=    -121.467441565052     t=     3174.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52481 E=    -121.523901938684     steps=   85 RMS= 0.79502E-02 Markov E=    -121.467441565052     t=     3174.7
guidesymopt> initial guidesym value for identity orientation=    -20.00171428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20604800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10224480     iterations=    21 aa      1.00250        0.391499         1.91022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10224480     iterations=    13 aa    -0.318609E-01    -1.04019        -1.72610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23211860     iterations=    17 aa     -1.77800         2.61642        -1.30808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39127162     iterations=     7 aa     0.602579        -1.34123        0.498118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65770052     iterations=    10 aa     0.311453        -2.30161        -1.39639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10224480     iterations=    17 aa     0.146152       -0.979509        -1.40124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10224480     iterations=    13 aa    -0.229552         2.37527       -0.837808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07667085     iterations=     7 aa    -0.141280        -3.05753        0.734341E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65770052     iterations=    11 aa      1.80566       -0.837728       -0.215787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10224480     iterations=    11 aa    -0.437899        -1.10186        -2.34279    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39127162     iterations=    11 aa      1.23010         1.39025        -1.22758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20255951     iterations=    11 aa      1.55186        -2.17258       -0.881689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18530676     iterations=     9 aa     0.239221E-01    0.707727         2.12923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20604800     iterations=    16 aa     -1.21777        0.110734        -1.71617    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23211860     iterations=    12 aa     0.387502        0.737548        0.254296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20604800     iterations=    20 aa     -1.24355        0.260840        -1.91552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90409914     iterations=    13 aa     0.878225E-01     1.33467        -1.79380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15532277     iterations=     9 aa    -0.770172        -1.73913       -0.451796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65770052     iterations=     8 aa     0.391227         1.64209        -2.58218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39127162     iterations=    11 aa      2.06100        0.216386         2.33630    
guidesymopt> BEST orientation guidesym value     -21.23211860     for aa     0.3875022162        0.7375482579        0.2542958626     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5239019     RMS=    0.7950207821E-02
guidesymcheck> mean and sd:         0.3858485147        0.3285625984 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7195781407        1.7195781407       -3.5585250591
guidesymcheck> mean and sd:         0.4099609440        0.3794051834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8285989341        2.8436667220       -3.0970994169
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52482 E=    -121.460133771283     steps=   89 RMS= 0.74131E-02 Markov E=    -121.523901938684     t=     3174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52483 E=    -119.718815576007     steps=  137 RMS= 0.67084E-02 Markov E=    -121.523901938684     t=     3174.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52484 E=    -120.669761703843     steps=   68 RMS= 0.67124E-02 Markov E=    -121.523901938684     t=     3174.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52485 E=    -120.688039490981     steps=   66 RMS= 0.70560E-02 Markov E=    -121.523901938684     t=     3175.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52486 E=    -119.765260306118     steps=   87 RMS= 0.75544E-02 Markov E=    -121.523901938684     t=     3175.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52487 E=    -120.837843945608     steps=   92 RMS= 0.74867E-02 Markov E=    -121.523901938684     t=     3175.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52488 E=    -121.524469347119     steps=   67 RMS= 0.53561E-02 Markov E=    -121.523901938684     t=     3175.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52489 E=    -121.460468956416     steps=   59 RMS= 0.46532E-02 Markov E=    -121.524469347119     t=     3175.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52490 E=    -119.992591994478     steps=   92 RMS= 0.73687E-02 Markov E=    -121.524469347119     t=     3175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52491 E=    -121.175774933471     steps=   82 RMS= 0.59481E-02 Markov E=    -121.524469347119     t=     3175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52492 E=    -120.668772744337     steps=   59 RMS= 0.75955E-02 Markov E=    -121.524469347119     t=     3175.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52493 E=    -121.452784778012     steps=  109 RMS= 0.66807E-02 Markov E=    -121.524469347119     t=     3175.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52494 E=    -120.903529138811     steps=   77 RMS= 0.63250E-02 Markov E=    -121.524469347119     t=     3175.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52495 E=    -120.255662835802     steps=   75 RMS= 0.63429E-02 Markov E=    -121.524469347119     t=     3175.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52496 E=    -121.069053916531     steps=   73 RMS= 0.55384E-02 Markov E=    -121.524469347119     t=     3175.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52497 E=    -120.255816269684     steps=   87 RMS= 0.63485E-02 Markov E=    -121.524469347119     t=     3175.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52498 E=    -120.610290592752     steps=   94 RMS= 0.67255E-02 Markov E=    -121.524469347119     t=     3175.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52499 E=    -121.422554858232     steps=   57 RMS= 0.71271E-02 Markov E=    -121.524469347119     t=     3175.6
guidesymopt> initial guidesym value for identity orientation=    -19.93930011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32833276    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32833276     iterations=    13 aa     -2.31925       -0.687003       -0.647485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20909256     iterations=    13 aa    -0.943840         1.61201        0.407246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32833276     iterations=    15 aa     0.855877        0.226018        -1.30509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00791490     iterations=    11 aa     -1.17834         1.97206       -0.332838    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32833276     iterations=    11 aa      1.02790       -0.495041        -2.59095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15657292     iterations=     9 aa     0.285005        -1.87495        0.330890    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32833276     iterations=    14 aa      1.01131       -0.800277        -2.96739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35855599     iterations=    10 aa    -0.507111        -1.31090       -0.533406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64402461     iterations=    19 aa     -1.08388       -0.723935         1.60831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00791490     iterations=    12 aa     0.772989       -0.407484        0.427918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00791490     iterations=     9 aa     -2.36925        0.122475        0.674689    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00791490     iterations=     9 aa     0.624883       -0.601000       -0.978619E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94169298     iterations=    13 aa     0.517102        -1.33750        -1.86175    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32833276     iterations=    13 aa     0.494361        0.653112       -0.560204E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05218040     iterations=     7 aa    -0.453022        -1.65563        -1.87251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45599294     iterations=    12 aa    -0.138477       -0.389179        0.481616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35855599     iterations=     7 aa    -0.219717        -1.36987       -0.183886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10173231     iterations=    13 aa      1.39628         1.55480       -0.192260E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32833276     iterations=    13 aa     0.166799        -2.41982        0.667742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42881928     iterations=    21 aa      1.70143        0.196014        0.250836    
guidesymopt> BEST orientation guidesym value     -21.32833276     for aa     0.1667991986        -2.419821595        0.6677419693     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4225549     RMS=    0.7127080412E-02
guidesymcheck> mean and sd:         0.4018315720        0.4074103747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.3305916426        2.3305916426       -3.4664719133
guidesymcheck> mean and sd:         0.3691198807        0.3431956157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.9661645646        3.3633727178       -3.7321740369
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52500 E=    -121.423289164640     steps=   50 RMS= 0.67681E-02 Markov E=    -121.422554858232     t=     3175.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52501 E=    -120.661478042222     steps=   82 RMS= 0.67945E-02 Markov E=    -121.423289164640     t=     3175.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52502 E=    -121.421827389919     steps=   59 RMS= 0.73605E-02 Markov E=    -121.423289164640     t=     3175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52503 E=    -121.434087130783     steps=   75 RMS= 0.78786E-02 Markov E=    -121.421827389919     t=     3175.8
guidesymopt> initial guidesym value for identity orientation=    -19.93786856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40512075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16540279     iterations=     7 aa     -1.21617        0.446859        -2.06001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59589906     iterations=     8 aa      2.59688       -0.263112       -0.726105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14537973     iterations=     9 aa    -0.354794         1.25394        0.612019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05765375     iterations=    10 aa     0.435180       -0.755941       -0.702451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02208500     iterations=     8 aa    -0.657989        0.182056         1.86583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46595955     iterations=     8 aa    -0.144836       -0.327281        0.290380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37664109     iterations=    12 aa      1.94658        0.749120        -1.56791    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.40512075     iterations=    19 aa     0.615942        0.578633       -0.375391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18058465     iterations=    10 aa     -1.32902        0.861296        0.942129    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40512075     iterations=     7 aa      1.29987        -2.24598         1.05345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05765375     iterations=    18 aa     0.943385        0.476684         2.11522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47130577     iterations=     8 aa     0.300006         2.13971       -0.742028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44336517     iterations=     9 aa     -1.18497        -1.02175         1.23410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05765375     iterations=    17 aa     0.774207       -0.373997        0.419946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16540279     iterations=    12 aa      1.72003         1.21229       -0.232754    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40512075     iterations=    13 aa     0.115862        0.864004        0.908080    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.40512075     iterations=    14 aa     0.760636        0.417320       -0.848805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05765375     iterations=    11 aa     0.995008         2.46956        -1.15902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18058465     iterations=    10 aa     0.323909        -1.61078       -0.313614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05765375     iterations=    11 aa    -0.466512        -1.04001        -2.42918    
guidesymopt> BEST orientation guidesym value     -21.40512075     for aa     0.7606361425        0.4173199376       -0.8488052880     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4340871     RMS=    0.7878557475E-02
guidesymcheck> mean and sd:         0.3567659920        0.2914684618 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3805937565        0.3780520164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2488050808        3.4364438370       -3.4927290479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52504 E=    -118.848916293265     steps=   95 RMS= 0.70949E-02 Markov E=    -121.434087130783     t=     3175.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52505 E=    -121.459686305116     steps=   79 RMS= 0.56750E-02 Markov E=    -121.434087130783     t=     3175.9
guidesymopt> initial guidesym value for identity orientation=    -20.09763619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37470067    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.37470067     iterations=    12 aa    -0.517968        0.871794         2.08139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35839584     iterations=     9 aa      1.18781       -0.165124       -0.938578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24611068     iterations=    11 aa     0.158794        0.235137         1.69081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51694793     iterations=    13 aa     0.736080        -1.25352        0.979576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.21286919     iterations=    19 aa    -0.155051        -1.03341        -1.88694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57560030     iterations=     9 aa      1.34792        -1.20867       -0.926336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20932450     iterations=     7 aa    -0.433004       -0.984725        0.588982    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37470067     iterations=    18 aa    -0.542354        0.867401         2.12243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21286919     iterations=    12 aa     -1.61353         1.58345       -0.821603E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20932450     iterations=     7 aa      1.92979        0.879510       -0.486336    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37470067     iterations=    11 aa    -0.582668E-02    0.872528         1.10468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15061576     iterations=    12 aa     0.764309        -2.94673        0.861880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57560030     iterations=    17 aa     -1.42478        0.278316E-01    0.126583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03694699     iterations=     9 aa      1.01415        -1.94595       -0.643288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24611068     iterations=    12 aa     0.141541       -0.299000        -2.49357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03694699     iterations=    14 aa     0.606197        -2.17651       -0.870269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26164104     iterations=    12 aa    -0.939096        -1.67372       -0.577296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38428890     iterations=    10 aa     0.475702       -0.363469         3.03725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03096727     iterations=    17 aa      1.60481        -1.17406       -0.148291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03694699     iterations=    24 aa      2.16970        0.788699        0.997470    
guidesymopt> BEST orientation guidesym value     -21.37470067     for aa     -2.448708217       -0.3527077277       -0.8116056681     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4596863     RMS=    0.5675043863E-02
guidesymcheck> mean and sd:         0.4232017290        0.4259359318 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        2.0648704143        2.0648704143       -3.0690968082
      45        2.2728926640        2.2728926640       -3.5551280093
guidesymcheck> suggest replacing atom       45 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52506 E=     -119.4994984453 steps=   72 RMS= 0.68499E-02                               t=     3176.0
guidesymcheck> suggest replacing atom       43 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52507 E=     -120.6589328930 steps=   95 RMS= 0.49634E-02                               t=     3176.1
guidesymcheck> mean and sd:         0.3835176640        0.3165710698 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52508 E=    -119.731200433029     steps=  116 RMS= 0.69333E-02 Markov E=    -121.459686305116     t=     3176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52509 E=    -118.929660758301     steps=  162 RMS= 0.74898E-02 Markov E=    -121.459686305116     t=     3176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52510 E=    -121.076701213570     steps=  118 RMS= 0.58247E-02 Markov E=    -121.459686305116     t=     3176.3
guidesymopt> initial guidesym value for identity orientation=    -19.85380337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95125469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31323535     iterations=    10 aa     0.387459        0.755540        0.252645    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.31323535     iterations=    12 aa    -0.986180        0.770047         2.77277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69755873     iterations=    11 aa      1.10547        -1.85039       -0.562712    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95125469     iterations=    10 aa     -1.12590       -0.660431E-01    -1.39539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69755873     iterations=    21 aa     -1.25373        -2.35746        -1.52173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07593233     iterations=     7 aa     -1.12456         1.31940       -0.321288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56215010     iterations=    15 aa      1.40872         1.19431         1.13897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20216377     iterations=     8 aa     -1.04603        -2.78145        0.297576    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31323535     iterations=    14 aa     -2.21890       -0.843762       -0.603157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82753358     iterations=    10 aa     0.462474E-01   -0.966360        -1.60828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80602750     iterations=     7 aa    -0.499735         2.34494       -0.476322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95125469     iterations=    13 aa     -1.00996       -0.346747       -0.908040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56215010     iterations=    14 aa      1.69125       -0.213006       -0.687904E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95125469     iterations=     9 aa      2.05932        0.694856       -0.593620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13532646     iterations=     9 aa    -0.759873        0.630688E-01   -0.522485    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95125469     iterations=    13 aa     -1.15082        0.229233E-01    -1.53436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95125469     iterations=    10 aa     -1.09455       -0.157971        -1.24446    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95125469     iterations=    12 aa     -2.52987         1.48003         1.61664    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31323535     iterations=    27 aa     0.535716        0.656631       -0.142818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49923003     iterations=    11 aa     0.149889       -0.374329         2.17998    
guidesymopt> BEST orientation guidesym value     -21.31323535     for aa     -2.218898273       -0.8437617429       -0.6031568460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0767012     RMS=    0.5824727135E-02
guidesymcheck> mean and sd:         0.3975039373        0.3436995588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.7309304882        1.7309304882       -3.7463601699
guidesymcheck> mean and sd:         0.3755929794        0.3015888733 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6449477485        3.0056781105       -3.5730627819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52511 E=    -120.019380981254     steps=   97 RMS= 0.71955E-02 Markov E=    -121.076701213570     t=     3176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52512 E=    -120.215232930904     steps=  118 RMS= 0.77177E-02 Markov E=    -121.076701213570     t=     3176.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52513 E=    -120.385989001655     steps=  170 RMS= 0.71198E-02 Markov E=    -121.076701213570     t=     3176.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52514 E=    -121.014120907711     steps=   55 RMS= 0.64712E-02 Markov E=    -121.076701213570     t=     3176.6
guidesymopt> initial guidesym value for identity orientation=    -19.66984161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86696065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86481967     iterations=    20 aa    -0.477517        -1.05561        -2.36958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78512545     iterations=    14 aa      2.09024       -0.585800        0.384466    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86696065     iterations=    13 aa     -1.12321       -0.881317E-01    -1.47983    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75573053     iterations=    12 aa      1.97974        -2.24751        -1.11854    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19289206     iterations=    14 aa     -1.22678        -1.97040        0.439615E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86696065     iterations=    14 aa    -0.957168       -0.431434       -0.860292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86481967     iterations=    11 aa     0.455728       -0.769412       -0.620388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98380097     iterations=     9 aa     0.555385         1.36899        0.132968E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19289206     iterations=    14 aa     -2.51253         1.14551        -1.18379    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19289206     iterations=    27 aa    -0.649313        0.846823         2.33055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78512545     iterations=    17 aa     -1.96509        -2.11503        -1.55334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75573053     iterations=    10 aa    -0.762598       -0.106731        -1.26403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29623511     iterations=    15 aa     -1.33079        0.623878       -0.568673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86696065     iterations=     9 aa     -1.12198       -0.916565E-01    -1.47414    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78512545     iterations=     7 aa      1.57732        -1.46145       -0.165664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10982716     iterations=     9 aa    -0.387121E-01    -1.84869         1.08699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22105241     iterations=     6 aa     -1.33883        -1.18691        -1.41978    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19289206     iterations=     9 aa     0.584329        0.583028       -0.350967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86696065     iterations=    16 aa    -0.641061       -0.785710       -0.174494E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19289206     iterations=    13 aa     0.974184       -0.546274E-01    -1.91801    
guidesymopt> BEST orientation guidesym value     -21.19289206     for aa     0.9741843740       -0.5462743599E-01    -1.918013743     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0141209     RMS=    0.6471181336E-02
guidesymcheck> mean and sd:         0.3859658605        0.3397457167 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9397419969        1.9397419969       -3.5085192252
guidesymcheck> mean and sd:         0.3986186742        0.3470607618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5684481760        2.4957767179       -3.0867060375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52515 E=    -120.527208434573     steps=   91 RMS= 0.79992E-02 Markov E=    -121.014120907711     t=     3176.7
guidesymopt> initial guidesym value for identity orientation=    -19.85871733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91161380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29055371     iterations=    10 aa     -1.54993       -0.285389E-01   -0.135236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21509490     iterations=     9 aa     -1.51789         1.26042        -1.23400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14743564     iterations=     9 aa     -2.77072       -0.292271         1.37129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37583937     iterations=    15 aa     -1.83327       -0.147724        -2.17294    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76126578     iterations=     9 aa    -0.719991        0.613299       -0.341504    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06670256     iterations=    14 aa    -0.621662        0.847143         2.28731    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06670256     iterations=     8 aa     0.809853        -2.37854        0.868374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76126578     iterations=    10 aa     0.401253         1.21683        -2.46858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91161380     iterations=    15 aa     0.185431        -1.17333         1.58723    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06670256     iterations=    11 aa     0.716612        0.439928       -0.798831    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06670256     iterations=    24 aa     0.881602        0.180529        -1.45073    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06670256     iterations=    17 aa      1.94723        -1.94702         1.17081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90800164     iterations=    11 aa    -0.702818       -0.600900         2.84645    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06670256     iterations=    15 aa     -2.10700        -1.10066       -0.487022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76126578     iterations=     9 aa    -0.930773        0.209597        0.553502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37583937     iterations=     8 aa     -2.03652        0.803422         1.75590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76126578     iterations=    16 aa      1.87198        -1.15778       -0.369038E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91161380     iterations=    17 aa     -1.66220         1.99608         1.48871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76126578     iterations=    12 aa      1.39644        -1.74165       -0.414721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43332137     iterations=    13 aa    -0.162386        -2.53954        -1.54374    
guidesymopt> BEST orientation guidesym value     -21.06670256     for aa      1.947227876        -1.947022403         1.170812605     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5272084     RMS=    0.7999155190E-02
guidesymcheck> mean and sd:         0.4245314228        0.3887634229 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.6963494617        1.6963494617       -3.1344906201
       3        1.9633096779        1.9633096779       -3.7741505203
guidesymcheck> suggest replacing atom        3 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52516 E=     -120.5276750188 steps=   76 RMS= 0.50651E-02                               t=     3176.8
guidesymcheck> suggest replacing atom       43 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52517 E=     -120.5859497118 steps=   68 RMS= 0.62398E-02                               t=     3176.8
guidesymcheck> mean and sd:         0.4213502206        0.3844237123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0234480286        2.6542328672       -3.4255828000
guidesymcheck> new minimum improves the energy from     -120.5272084     to     -120.5859497    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52518 E=    -120.299943225646     steps=   65 RMS= 0.60326E-02 Markov E=    -120.585949711767     t=     3176.8
guidesymopt> initial guidesym value for identity orientation=    -20.05030647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80031606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21977021     iterations=    11 aa    -0.995613E-01    -3.34575        0.291418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11324810     iterations=     6 aa      2.01641        -2.16588       -0.222803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16603957     iterations=    13 aa     0.405253         1.57239        -1.12232    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09285348     iterations=    14 aa     -1.10883       -0.195241        -1.15289    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.45372763     iterations=    14 aa    -0.259885        -2.35207        0.498484    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45372763     iterations=    20 aa     0.820938E-01    0.861334        0.966218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16603957     iterations=     6 aa     0.855792        -1.38798        0.144672    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45372763     iterations=    11 aa     0.708841        0.466727       -0.714223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.30688297     iterations=    18 aa    -0.560396         2.28825       -0.700230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34760425     iterations=     7 aa      1.15013        -1.16972        0.956283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09389354     iterations=    11 aa      1.43484         1.69908        0.838857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40996363     iterations=     7 aa     0.180042        -1.60678        0.121497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45595873     iterations=    14 aa     0.484491        -1.93148        -2.05838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.30688297     iterations=    14 aa     0.885490E-01   -0.986736        -1.53110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97370924     iterations=    13 aa     0.121431         1.10749        -1.75775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09285348     iterations=    12 aa     0.934816        -1.14627         2.51334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09285348     iterations=     9 aa      1.21808        -1.06404         2.76981    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.45372763     iterations=    10 aa     -1.25527        -1.94208        0.357979E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44057297     iterations=     8 aa     -1.17443        -1.47095         1.85413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43695509     iterations=    13 aa    -0.918679E-01     1.75833         2.25606    
guidesymopt> BEST orientation guidesym value     -21.45372763     for aa     -1.255268605        -1.942076077        0.3579786332E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5859497     RMS=    0.6032615401E-02
guidesymcheck> mean and sd:         0.3735499236        0.3071201216 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.3215842781        1.3215842781       -3.6689592593
      40        1.3314220404        1.3314220404       -3.7464937619
guidesymcheck> suggest replacing atom       40 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52519 E=     -119.4410039460 steps=   76 RMS= 0.71291E-02                               t=     3176.9
guidesymcheck> suggest replacing atom       30 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52520 E=     -120.5832808829 steps=   39 RMS= 0.77913E-02                               t=     3176.9
guidesymcheck> mean and sd:         0.3666371913        0.3253283476 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9874697316        2.5013043603       -3.4221584090
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52521 E=    -119.020134887563     steps=  117 RMS= 0.75345E-02 Markov E=    -120.585949711767     t=     3177.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52522 E=    -120.524008003215     steps=   67 RMS= 0.72900E-02 Markov E=    -120.585949711767     t=     3177.1
guidesymopt> initial guidesym value for identity orientation=    -20.02706520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15202420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12817732     iterations=     4 aa     0.198833        0.697460E-02   -0.237854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49973709     iterations=    11 aa     -1.51613       -0.611089        0.478613    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.41079170     iterations=    11 aa    -0.621805        0.891758         2.23491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45188974     iterations=    11 aa    -0.428914        0.268845E-01    -1.87320    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41079170     iterations=    12 aa    -0.406582        0.924447         1.88501    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41079170     iterations=    16 aa     0.236077        0.835582        0.608768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45188974     iterations=    16 aa     0.352227       -0.391386         2.79069    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41079170     iterations=    13 aa     0.315052E-01    0.897995         1.05738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15202420     iterations=    13 aa     -1.20952        0.820604        -2.45780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28237583     iterations=    14 aa     0.288000        -1.54303       -0.992496    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.41079170     iterations=    13 aa      1.10402        -2.28349         1.00106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01921091     iterations=    16 aa     -1.96750        -2.00171        -1.51795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14096895     iterations=    18 aa     -1.60280        -2.78317       -0.332642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26615284     iterations=     7 aa    -0.623529E-01   -0.565828        0.367064E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41079170     iterations=    12 aa    -0.579695E-01    -2.36001        0.584426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10379787     iterations=    12 aa     -1.39885       -0.824440       -0.208341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15202420     iterations=    10 aa     -1.13414       -0.138665        -1.23856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39252130     iterations=    10 aa     -2.49621       -0.319841       -0.639174E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45001188     iterations=    13 aa      1.32642         1.40108         1.66093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81672351     iterations=    10 aa      2.44324        0.198066       -0.768857    
guidesymopt> BEST orientation guidesym value     -21.41079170     for aa     0.2360773846        0.8355819800        0.6087676543     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5240080     RMS=    0.7290048635E-02
guidesymcheck> mean and sd:         0.3610085899        0.3201882335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0478992061        2.0478992061       -3.4677926039
guidesymcheck> mean and sd:         0.3737909634        0.3108866418 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.3329206918        1.9741325243       -3.7661781095
      30        1.3920735127        1.7914396055       -3.6738993983
guidesymcheck> suggest replacing atom       30 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52523 E=     -120.5157359502 steps=   47 RMS= 0.72731E-02                               t=     3177.1
guidesymcheck> suggest replacing atom       40 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52524 E=     -119.3239771056 steps=   65 RMS= 0.56366E-02                               t=     3177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52525 E=    -118.938869794983     steps=  165 RMS= 0.72076E-02 Markov E=    -120.524008003215     t=     3177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52526 E=    -120.141316166939     steps=  122 RMS= 0.55120E-02 Markov E=    -120.524008003215     t=     3177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52527 E=    -120.163612858180     steps=   81 RMS= 0.75154E-02 Markov E=    -120.524008003215     t=     3177.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52528 E=    -120.554380514042     steps=   71 RMS= 0.71559E-02 Markov E=    -120.524008003215     t=     3177.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.08145618    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52345271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43209602     iterations=    14 aa    -0.395433       -0.934645E-01    -1.28466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.24602215     iterations=    15 aa     0.725353       -0.525897        0.903646E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40148244     iterations=     9 aa    -0.939437         1.32179        0.902602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15386230     iterations=    15 aa      2.19558        0.232301       -0.864835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44189271     iterations=     8 aa     0.659035         1.28750         1.44321    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01859186     iterations=    11 aa    -0.227947        -2.35079        -1.03227    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.52345271     iterations=    12 aa     0.427762        0.727445        0.140175    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.52345271     iterations=    13 aa     -2.49212       -0.745859E-01   -0.899470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24602215     iterations=    19 aa    -0.867138        -1.05870        -2.84881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12658156     iterations=    15 aa    -0.216324         2.13452         1.83192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15386230     iterations=    15 aa     -1.08416       -0.274697        -1.06207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.24602215     iterations=    14 aa     -2.35961       -0.670796        0.960378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43209602     iterations=     7 aa     0.750583E-01   -0.422875         1.70461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21532298     iterations=    15 aa      2.71939       -0.338851E-01    0.846562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01859186     iterations=    12 aa      2.27071       -0.159148E-01    0.804026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15386230     iterations=    14 aa     -1.08140       -0.280672        -1.05174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24602215     iterations=    26 aa     -1.00549         2.05652       -0.468616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.52345271     iterations=    11 aa    -0.862554        0.812552         2.61293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46404848     iterations=     9 aa      1.31465         1.35708       -0.867781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92074548     iterations=    19 aa     0.395745        -2.32703       -0.996944    
guidesymopt> BEST orientation guidesym value     -21.52345271     for aa     0.2091685914        0.8349872544        0.6773847075     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5543805     RMS=    0.7155895288E-02
guidesymcheck> mean and sd:         0.3595317412        0.3239904154 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9880320631        1.9880320631       -3.3955215553
guidesymcheck> mean and sd:         0.3651310141        0.3067705831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4461507102        1.8633991649       -3.6327465145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52529 E=    -120.021067798009     steps=   96 RMS= 0.65623E-02 Markov E=    -120.554380514042     t=     3177.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52530 E=    -120.554420239164     steps=   72 RMS= 0.66967E-02 Markov E=    -120.554380514042     t=     3177.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52531 E=    -119.812684400923     steps=   88 RMS= 0.75874E-02 Markov E=    -120.554420239164     t=     3177.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52532 E=    -120.534279283647     steps=   86 RMS= 0.68340E-02 Markov E=    -120.554420239164     t=     3177.7
guidesymopt> initial guidesym value for identity orientation=    -20.09913915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54552132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17331397     iterations=    14 aa     0.108012E-01    -1.15105         1.35550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.24830211     iterations=    11 aa     0.255370       -0.910847        -1.15538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44045159     iterations=    11 aa     -2.56458         1.76605        0.595422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17331397     iterations=     9 aa      2.27116       -0.142390        -1.02702    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.24830211     iterations=    19 aa     -2.37012       -0.615685        0.935780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26675549     iterations=     9 aa     0.151393        0.127990         1.03407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44045159     iterations=    17 aa    -0.412653       -0.581084E-01    -1.48389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06635531     iterations=     9 aa      2.10255         1.49783         1.38744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24830211     iterations=    12 aa     0.731256       -0.507682        0.129222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06635531     iterations=     9 aa     0.137940         1.15637        -1.72943    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.54552132     iterations=    15 aa      1.29497        -2.23737         1.05267    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54552132     iterations=    12 aa     0.797936        0.377921       -0.977255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24830211     iterations=    11 aa     0.991396        0.297167         1.78795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24830211     iterations=    11 aa     0.973737        0.578392         2.22500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94867709     iterations=     7 aa     -1.04276       -0.379819         1.53633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47175027     iterations=     9 aa     0.677637        -1.24860         1.09208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17331397     iterations=    11 aa      2.20404        0.208087       -0.860198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45348915     iterations=     8 aa     -1.14201         2.62752       -0.912055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94867709     iterations=    22 aa    -0.700155E-01    -2.43948        -1.17760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24830211     iterations=    25 aa     0.470876       -0.774970       -0.650067    
guidesymopt> BEST orientation guidesym value     -21.54552132     for aa      1.294967233        -2.237366059         1.052674962     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5342793     RMS=    0.6833986431E-02
guidesymcheck> mean and sd:         0.3626601871        0.3099211046 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4447247676        1.4447247676       -3.6241348292
guidesymcheck> mean and sd:         0.3517389239        0.3195694175 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9591707977        2.4403619012       -3.3819271376
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52533 E=    -120.983566955769     steps=  118 RMS= 0.64638E-02 Markov E=    -120.534279283647     t=     3177.8
guidesymopt> initial guidesym value for identity orientation=    -19.82141029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09236619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86549772     iterations=    27 aa    -0.813642        -1.02587         2.55807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10974126     iterations=    11 aa      1.75330         1.28082        -1.66526    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09236619     iterations=    10 aa     -2.20353        -1.00751       -0.504104    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09236619     iterations=    13 aa     0.953663       -0.185962        -2.16409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96346718     iterations=    12 aa    -0.600809E-01    -1.09271        -1.75968    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09236619     iterations=    15 aa     0.130350        -2.45332        0.620815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96346718     iterations=     7 aa     0.701666         2.43206        -1.19764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86549772     iterations=    14 aa    -0.884941        0.321060        0.318833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98638130     iterations=    11 aa     -1.89967         1.84529         1.54997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86549772     iterations=    21 aa    -0.741987        -1.16657         2.72890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94688727     iterations=     6 aa    -0.477799E-01    0.690299       -0.657836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09921423     iterations=    12 aa     -1.88110        -1.97985        0.805385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20958016     iterations=    13 aa     0.471216        -1.76754        0.417945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19925371     iterations=    14 aa     0.100265       -0.117467        0.859994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84257002     iterations=    17 aa     0.358782         1.15819        -2.12928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12980038     iterations=    11 aa      1.37617       -0.944383        -1.23887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98553135     iterations=    11 aa      1.56724         1.47411         2.24300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98638130     iterations=    12 aa     -1.03607       -0.386332       -0.928444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98638130     iterations=    16 aa      2.05478        0.648841       -0.678285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08418801     iterations=    11 aa     -1.77689       -0.490300        -1.38095    
guidesymopt> BEST orientation guidesym value     -21.09236619     for aa     0.9536634367       -0.1859624650        -2.164091559     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9835670     RMS=    0.6463753831E-02
guidesymcheck> mean and sd:         0.4165904600        0.3811386291 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4178176369        0.3817022670 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52534 E=    -120.997325742853     steps=   60 RMS= 0.70154E-02 Markov E=    -120.983566955769     t=     3177.8
guidesymopt> initial guidesym value for identity orientation=    -19.80295336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94251869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20465187     iterations=    10 aa     -2.86991        -1.28903        0.233012    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11076146     iterations=     7 aa    -0.654952        0.796280         2.44892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87071435     iterations=    12 aa    -0.759204        -2.35466        -1.23752    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94251869     iterations=    14 aa    -0.644105         2.22639         1.13411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94965910     iterations=    20 aa     -1.59246         1.51831       -0.109086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05528306     iterations=    11 aa    -0.542135        0.184070        -3.01860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87071435     iterations=    27 aa     0.573863         1.18355        -2.33804    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11076146     iterations=    15 aa     -1.73181        -1.62848       -0.187884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94251869     iterations=    12 aa    -0.747592       -0.751178       -0.134425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87071435     iterations=    18 aa      2.20180       -0.302772        0.658502    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11076146     iterations=    24 aa     -2.00829        -1.31111       -0.354398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94965910     iterations=    10 aa    -0.482354         2.25789       -0.755256    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11076146     iterations=    12 aa    -0.917258        0.707715         2.84706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87071435     iterations=    21 aa      2.27099        0.808184         1.13961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10234594     iterations=    15 aa     0.542813        0.470495         1.78486    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11076146     iterations=    14 aa     0.760847E-01    0.804122        0.997594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94251869     iterations=    10 aa     0.831854         1.93221        0.366348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90948874     iterations=    12 aa     -1.97719        -1.24852        0.715232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12805248     iterations=    13 aa     0.896462         1.42178         1.25713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87071435     iterations=    12 aa      1.19818        -1.80041       -0.313764    
guidesymopt> BEST orientation guidesym value     -21.11076146     for aa     -2.008288471        -1.311112428       -0.3543983283     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9973257     RMS=    0.7015446930E-02
guidesymcheck> mean and sd:         0.3992285506        0.3423898057 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4123708334        0.3773560490 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.5449347458        2.0240157674       -3.7086924427
      56        1.6484547297        2.4851231272       -3.9980015300
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52535 E=     -120.0695487533 steps=   89 RMS= 0.68657E-02                               t=     3177.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52536 E=     -120.2735170098 steps=   94 RMS= 0.43015E-02                               t=     3178.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52537 E=    -119.539731601710     steps=  102 RMS= 0.69598E-02 Markov E=    -120.997325742853     t=     3178.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52538 E=    -120.997106845706     steps=   55 RMS= 0.58353E-02 Markov E=    -120.997325742853     t=     3178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52539 E=    -119.912087820995     steps=  109 RMS= 0.75241E-02 Markov E=    -120.997106845706     t=     3178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52540 E=    -119.689072795299     steps=  104 RMS= 0.60759E-02 Markov E=    -120.997106845706     t=     3178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52541 E=    -119.831493359117     steps=   81 RMS= 0.68225E-02 Markov E=    -120.997106845706     t=     3178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52542 E=    -119.124772138763     steps=   70 RMS= 0.61040E-02 Markov E=    -120.997106845706     t=     3178.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52543 E=    -119.831715233946     steps=   98 RMS= 0.52975E-02 Markov E=    -120.997106845706     t=     3178.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52544 E=    -120.997511334887     steps=   49 RMS= 0.59968E-02 Markov E=    -120.997106845706     t=     3178.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52545 E=    -120.959248818101     steps=   92 RMS= 0.79722E-02 Markov E=    -120.997511334887     t=     3178.4
guidesymopt> initial guidesym value for identity orientation=    -19.95250252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76274312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28623966     iterations=    11 aa    -0.605613         1.13786         1.66576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58677471     iterations=     7 aa     0.270334        0.924774        0.979061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65880603     iterations=    15 aa     0.463064        0.598572       -0.119675    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76274312     iterations=    11 aa    -0.724219       -0.789605        0.929457E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18391768     iterations=    13 aa    -0.707343E-01   -0.174754        -1.21512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11941029     iterations=    10 aa     -1.38852        0.746693         1.75319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65880603     iterations=    20 aa      1.84287        -2.05980         1.06512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65880603     iterations=    26 aa    -0.625311        0.773550         2.39535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18391768     iterations=    12 aa      2.23491         2.06725       -0.234321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18391768     iterations=    17 aa     -1.42038         2.60862        0.713496E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95597297     iterations=     9 aa    -0.492653        -1.64836        0.995906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18391768     iterations=    12 aa     -2.71019         1.33850        0.208105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05430532     iterations=     6 aa    -0.105367E-01     1.34238       -0.775148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25931424     iterations=     8 aa     -1.76160        0.717118        0.640300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18391768     iterations=    10 aa     0.274953E-01   -0.175097       -0.137390    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85168534     iterations=    16 aa     -1.34245         1.75761       -0.299358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76274312     iterations=    10 aa      2.19434        0.988711E-01   -0.871101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95597297     iterations=    12 aa     0.814687         1.32032        0.627222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76274312     iterations=    15 aa      1.84947        0.973949       -0.357443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97847947     iterations=     7 aa      2.91967       -0.299615       -0.463479    
guidesymopt> BEST orientation guidesym value     -20.85168534     for aa     -1.342454951         1.757609848       -0.2993575868     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9592488     RMS=    0.7972237337E-02
guidesymcheck> mean and sd:         0.4133585063        0.3617292802 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.7139426546        1.7139426546       -3.7568298707
      40        1.8489552381        1.8489552381       -3.8711658647
guidesymcheck> suggest replacing atom       40 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52546 E=     -121.2265062958 steps=  106 RMS= 0.73994E-02                               t=     3178.5
guidesymcheck> suggest replacing atom       56 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52547 E=     -120.2697388481 steps=   76 RMS= 0.67025E-02                               t=     3178.5
guidesymcheck> mean and sd:         0.3935551680        0.2999360160 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.3563244121        1.6848752689       -3.6755112721
      20        1.3786811713        1.8771322373       -3.4566651022
guidesymcheck> suggest replacing atom       20 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52548 E=     -120.1464788782 steps=   70 RMS= 0.70188E-02                               t=     3178.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52549 E=     -120.7739022057 steps=  103 RMS= 0.67178E-02                               t=     3178.6
guidesymcheck> new minimum improves the energy from     -120.9592488     to     -121.2265063    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52550 E=    -120.504339461179     steps=   87 RMS= 0.76301E-02 Markov E=    -121.226506295809     t=     3178.7
guidesymopt> initial guidesym value for identity orientation=    -19.88468422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53554345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99023742     iterations=    10 aa    -0.656226         1.37307       -0.783267    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53554345     iterations=    11 aa     -1.07856       -0.309462       -0.806946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04953595     iterations=    10 aa      1.54933       -0.437100       -0.772526E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39399849     iterations=     8 aa     0.626678        -2.51863         1.03339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39399849     iterations=    12 aa     -1.42834        -1.83040        0.224041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42434483     iterations=     8 aa     -1.97405       -0.796568       -0.786618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89265370     iterations=    10 aa    -0.882103       -0.512946        -1.64330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99023742     iterations=     8 aa     -1.40218        -1.86475        -2.11354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98938672     iterations=     8 aa     -2.38330        0.882124       -0.503612E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17680472     iterations=    12 aa     0.139858E-01    -1.64896       -0.332691E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17680472     iterations=    14 aa      1.75852        0.634898        -1.92148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82922836     iterations=     8 aa     -1.37406        0.554808        0.876083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20156125     iterations=    10 aa     0.254293       -0.547188E-01     2.23635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17680472     iterations=    10 aa     -2.19455       -0.220761         2.37919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20156125     iterations=    11 aa    -0.359825        -3.31671        0.117909    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14831264     iterations=    10 aa     -1.15226         1.78998         1.56119    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53554345     iterations=     9 aa     0.745098E-01     2.20723        0.965159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42434483     iterations=    12 aa      1.36372       -0.214295        -2.06047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85961476     iterations=     8 aa     0.324603         1.34038        -1.15866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50538970     iterations=    18 aa    -0.990960       -0.283062         1.57912    
guidesymopt> BEST orientation guidesym value     -20.53554345     for aa     0.7450977834E-01     2.207225510        0.9651593310     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2265063     RMS=    0.7630129470E-02
guidesymcheck> mean and sd:         0.5280132894        0.4682608627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.3517170173        2.3517170173       -4.0312709242
guidesymcheck> mean and sd:         0.5106382242        0.4376890043 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.8300113603        2.2965276305       -3.5318475781
      45        1.8900468948        2.9154246045       -3.7582758270
guidesymcheck> suggest replacing atom       45 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52551 E=     -119.8042264394 steps=  116 RMS= 0.67965E-02                               t=     3178.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52552 E=     -120.2446973120 steps=  106 RMS= 0.59587E-02                               t=     3178.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52553 E=    -119.728252449578     steps=  154 RMS= 0.52769E-02 Markov E=    -121.226506295809     t=     3178.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52554 E=    -120.543420057950     steps=  107 RMS= 0.70770E-02 Markov E=    -121.226506295809     t=     3179.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52555 E=    -121.069519314025     steps=   71 RMS= 0.39416E-02 Markov E=    -121.226506295809     t=     3179.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52556 E=    -121.229352610461     steps=   65 RMS= 0.48886E-02 Markov E=    -121.226506295809     t=     3179.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52557 E=    -119.970853583119     steps=   91 RMS= 0.74051E-02 Markov E=    -121.229352610461     t=     3179.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52558 E=    -120.431050446421     steps=   99 RMS= 0.71554E-02 Markov E=    -121.229352610461     t=     3179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52559 E=    -119.277787113447     steps=  124 RMS= 0.57983E-02 Markov E=    -121.229352610461     t=     3179.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52560 E=    -119.123231368833     steps=  104 RMS= 0.77912E-02 Markov E=    -121.229352610461     t=     3179.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52561 E=    -119.544222636959     steps=   95 RMS= 0.69972E-02 Markov E=    -121.229352610461     t=     3179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52562 E=    -120.188202192693     steps=   89 RMS= 0.71655E-02 Markov E=    -121.229352610461     t=     3179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52563 E=    -119.404231439219     steps=  105 RMS= 0.77845E-02 Markov E=    -121.229352610461     t=     3179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52564 E=    -119.377359629541     steps=  114 RMS= 0.77799E-02 Markov E=    -121.229352610461     t=     3179.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52565 E=    -121.228953814832     steps=   71 RMS= 0.59214E-02 Markov E=    -121.229352610461     t=     3179.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52566 E=    -121.229647257170     steps=   85 RMS= 0.44195E-02 Markov E=    -121.228953814832     t=     3179.6
guidesymopt> initial guidesym value for identity orientation=    -19.92781792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58745059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13011147     iterations=     8 aa     -1.12657       -0.538202        -2.60101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16223388     iterations=    10 aa     0.371095         1.85205         2.15724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09021864     iterations=    14 aa      1.83534        0.517469        -1.99600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48556909     iterations=     9 aa     -1.20819        -1.97943        0.368778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48556909     iterations=    16 aa     -2.15233         1.59193        -1.16887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48556909     iterations=    31 aa     0.847586        0.215042       -0.779399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24796772     iterations=    13 aa    -0.343620        0.577644       -0.730420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31637026     iterations=    12 aa      1.34393       -0.231626         1.33291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15412093     iterations=    14 aa     -1.17105       -0.744139       -0.652359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94525683     iterations=     8 aa      1.08302         1.68591        -1.16169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94525683     iterations=     8 aa     -1.36093         1.31518        0.724186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09021864     iterations=    13 aa      2.39906        0.278411         2.21792    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58745059     iterations=    14 aa     -1.16738         2.23871         1.45502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94517572     iterations=     8 aa      1.93827         1.38656       -0.842816    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58745059     iterations=    12 aa     0.855194        -1.24818         2.54524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06910409     iterations=     9 aa     -1.74077        -1.12761         1.61821    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49735342     iterations=     9 aa      2.33719        0.230701        0.773383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49735342     iterations=     9 aa    -0.901744        0.245847        0.683466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16223388     iterations=    12 aa    -0.417498        -2.18485         1.88726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32060620     iterations=    10 aa      1.27653        -1.73593       -0.730874    
guidesymopt> BEST orientation guidesym value     -20.58745059     for aa     0.2496717695        -1.251345810         1.885083303     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2296473     RMS=    0.4419459636E-02
guidesymcheck> mean and sd:         0.4828888552        0.4064517531 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.7459350916        1.7459350916       -3.8121891332
      51        1.8196024791        1.8196024791       -3.4864100461
guidesymcheck> suggest replacing atom       51 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52567 E=     -120.0099747540 steps=   76 RMS= 0.54652E-02                               t=     3179.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52568 E=     -120.2114238730 steps=   71 RMS= 0.54025E-02                               t=     3179.8
guidesymcheck> mean and sd:         0.5003226447        0.4494214318 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.9114422097        2.4518866174       -3.1929497831
      35        2.2631986470        2.5972171346       -3.8724970059
guidesymcheck> suggest replacing atom       35 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52569 E=     -119.8836647645 steps=   47 RMS= 0.52167E-02                               t=     3179.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52570 E=     -120.3209687759 steps=   44 RMS= 0.64029E-02                               t=     3179.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52571 E=    -121.229135157632     steps=   89 RMS= 0.53312E-02 Markov E=    -121.229647257170     t=     3179.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52572 E=    -120.145751011010     steps=   86 RMS= 0.63536E-02 Markov E=    -121.229135157632     t=     3179.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52573 E=    -121.284713335361     steps=   72 RMS= 0.61150E-02 Markov E=    -121.229135157632     t=     3180.0
guidesymopt> initial guidesym value for identity orientation=    -20.03914251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64149787    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64149787     iterations=     8 aa    -0.250238         2.43712         1.08690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04748651     iterations=    14 aa      1.52626        0.443870E-01    0.984227    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89963991     iterations=     9 aa     -1.59050        0.324373        -1.40432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56987424     iterations=    12 aa      1.97796        -1.97985        -1.60126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35737238     iterations=     9 aa     0.871166        0.732442       -0.588884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95786873     iterations=    11 aa      2.07056        -1.30078       -0.370666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98871548     iterations=     9 aa     0.346249         1.38411         2.58597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94740036     iterations=    14 aa     0.323365        -1.96077        0.513625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12049644     iterations=     7 aa     -1.38561        -1.19658        -1.34338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01458721     iterations=    12 aa      1.79520         2.65388       -0.605554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04748651     iterations=     8 aa     0.495188        -1.46191        -1.07792    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64149787     iterations=    13 aa    -0.874149       -0.382902       -0.396108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90508091     iterations=     7 aa      1.11483         1.68710        -1.17032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35737238     iterations=     7 aa     0.961932E-01    -2.10069        0.730081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03883713     iterations=    11 aa    -0.236444E-01    0.985865E-01    0.318521    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64149787     iterations=    20 aa    -0.622549         2.45244         1.20530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56987424     iterations=    19 aa      2.31502       -0.812891        -1.31590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09272556     iterations=     7 aa     0.175129       -0.568179       -0.764691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09272556     iterations=    12 aa    -0.147127         2.63265       -0.467605    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64149787     iterations=    10 aa    -0.218675        -1.00755         1.34076    
guidesymopt> BEST orientation guidesym value     -20.64149787     for aa    -0.6225489857         2.452441071         1.205298943     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2847133     RMS=    0.6114987538E-02
guidesymcheck> mean and sd:         0.4752420481        0.3713148723 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6043155113        1.6043155113       -3.7973907996
      35        1.6418883897        1.6418883897       -3.7616587864
guidesymcheck> suggest replacing atom       35 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52574 E=     -121.2831478811 steps=   59 RMS= 0.67213E-02                               t=     3180.0
guidesymcheck> suggest replacing atom       38 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52575 E=     -120.3791163152 steps=   64 RMS= 0.67239E-02                               t=     3180.1
guidesymcheck> mean and sd:         0.4935079450        0.4308100372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.3113291737        2.5335559041       -3.3051491450
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52576 E=    -119.149324587424     steps=  101 RMS= 0.77813E-02 Markov E=    -121.284713335361     t=     3180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52577 E=    -119.056392680829     steps=  115 RMS= 0.70585E-02 Markov E=    -121.284713335361     t=     3180.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52578 E=    -119.972586999840     steps=  113 RMS= 0.76014E-02 Markov E=    -121.284713335361     t=     3180.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52579 E=    -120.273163200865     steps=  128 RMS= 0.64136E-02 Markov E=    -121.284713335361     t=     3180.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52580 E=    -120.200959148390     steps=   88 RMS= 0.67136E-02 Markov E=    -121.284713335361     t=     3180.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52581 E=    -120.655486892571     steps=   96 RMS= 0.71122E-02 Markov E=    -121.284713335361     t=     3180.4
guidesymopt> initial guidesym value for identity orientation=    -19.82239905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53040662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17622196     iterations=    10 aa     0.833822E-01     1.40149        -2.24562    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74317408     iterations=     8 aa      1.54469        0.170223         1.15999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35333964     iterations=    16 aa    -0.131132         2.27511       -0.991177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80975738     iterations=     9 aa     -2.99259         1.11869       -0.169064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63620524     iterations=    10 aa      1.79135        0.941147        -1.36153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80975738     iterations=     6 aa    -0.147928        0.391272E-01     2.33637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35333964     iterations=    10 aa      1.13244        0.143070         1.39626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73031133     iterations=     8 aa    -0.679764       -0.377365         1.30692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27302784     iterations=    22 aa     0.786696         1.11831        -2.77603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27302784     iterations=    13 aa     -1.08857        -2.42624        -1.27846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27302784     iterations=    10 aa    -0.991634       -0.871672E-01     1.34371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35333964     iterations=    12 aa     0.730670       -0.743467       -0.263204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35333964     iterations=    23 aa      1.12405        0.626739         2.06106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94508084     iterations=     9 aa     -1.59966        0.736972         1.79387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85468904     iterations=    15 aa     0.313896         2.23656         2.10890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96186569     iterations=     8 aa     0.967302       -0.511075        -1.65481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28359981     iterations=     9 aa      1.89534         1.34963       -0.149399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86850573     iterations=     7 aa     0.332958       -0.673988        -1.38224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84659705     iterations=    14 aa     0.464819        -1.75519        0.127201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33715839     iterations=    13 aa     -1.12968        -2.06490        0.335545    
guidesymopt> BEST orientation guidesym value     -20.53040662     for aa     -1.040322367        0.8226990008        -2.329641989     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6554869     RMS=    0.7112184242E-02
guidesymcheck> mean and sd:         0.4615732765        0.3538614244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5493967919        1.5493967919       -3.8370766561
guidesymcheck> mean and sd:         0.4813681611        0.4016100595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0561666926        2.3328514946       -4.0186111729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52582 E=    -119.534679214855     steps=  120 RMS= 0.65435E-02 Markov E=    -120.655486892571     t=     3180.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52583 E=    -120.237952057105     steps=  133 RMS= 0.76148E-02 Markov E=    -120.655486892571     t=     3180.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52584 E=    -120.616573823779     steps=   61 RMS= 0.77698E-02 Markov E=    -120.655486892571     t=     3180.7
guidesymopt> initial guidesym value for identity orientation=    -19.90945509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34231568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95520490     iterations=    12 aa     -1.01367        -1.38680        -1.13797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99108096     iterations=    16 aa     -3.06309        0.348879        0.175699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92502913     iterations=    11 aa     -2.47199        0.438149        0.101037    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47977084     iterations=    11 aa    -0.982086        0.977386         2.26684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34231568     iterations=    23 aa     -2.26924        -2.09503        -1.53032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28115771     iterations=    13 aa    -0.848681E-01   -0.943908         1.88647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70279982     iterations=     7 aa     0.744144E-01    -1.10325        0.113447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99108096     iterations=    15 aa     0.128461       -0.582516E-01     1.63269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06821769     iterations=     8 aa      1.46378        0.516107        0.279048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34231568     iterations=    14 aa     0.794895        -2.15493       -0.799239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82512500     iterations=    10 aa    -0.557548         1.30350       -0.364978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94834757     iterations=    16 aa    -0.686983E-01    0.162455        -1.58775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46249242     iterations=    14 aa      2.16226         1.97894        -1.64534    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94834757     iterations=    15 aa    -0.265444E-01    0.190330        -2.10918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95520490     iterations=    15 aa      1.76979       -0.649233         1.64905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32341132     iterations=    13 aa    -0.579114       -0.620623       -0.882494E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47977084     iterations=    13 aa     -1.55661        -1.41720       -0.402024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95520490     iterations=    11 aa    -0.534027E-01    -1.59643       -0.227528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06821769     iterations=     9 aa      1.40101        0.696481        0.472035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81246096     iterations=     5 aa     -1.54718        -1.82205         1.10503    
guidesymopt> BEST orientation guidesym value     -20.47977084     for aa    -0.9820864339        0.9773864260         2.266844142     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6165738     RMS=    0.7769766907E-02
guidesymcheck> mean and sd:         0.4433254150        0.3734488039 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.1210723039        2.1210723039       -3.8696170844
guidesymcheck> mean and sd:         0.4400868754        0.3452455882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9080877634        2.5255572317       -3.3879459895
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52585 E=    -120.081980993606     steps=  113 RMS= 0.64905E-02 Markov E=    -120.616573823779     t=     3180.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52586 E=    -119.875245562187     steps=  136 RMS= 0.63523E-02 Markov E=    -120.616573823779     t=     3180.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52587 E=    -120.518208534148     steps=  117 RMS= 0.72487E-02 Markov E=    -120.616573823779     t=     3180.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52588 E=    -119.465609312105     steps=   70 RMS= 0.73750E-02 Markov E=    -120.616573823779     t=     3180.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52589 E=    -120.353911729793     steps=  124 RMS= 0.72274E-02 Markov E=    -120.616573823779     t=     3181.0
guidesymopt> initial guidesym value for identity orientation=    -20.02417662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18309957    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46291568     iterations=     8 aa     0.278997        -2.30463       -0.809487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41018947     iterations=    10 aa     0.319231E-02    -1.17368         1.68117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10409051     iterations=    15 aa     0.612233        -1.65642        0.380073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93368643     iterations=     8 aa     0.675355         1.24128       -0.133444    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46291568     iterations=    13 aa     -2.86936        -1.37904        -1.49184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06316911     iterations=    18 aa     -1.04921       -0.752482        0.714694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93368643     iterations=    14 aa     -1.19386        -1.28565       -0.485605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90801473     iterations=     9 aa     0.162240        -1.55104        -1.57475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22912806     iterations=     9 aa      1.48920        -1.97782         1.22497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41018947     iterations=    10 aa      1.27958         1.71290        0.342048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06049445     iterations=     9 aa     0.295413       -0.550254        -1.50575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25789224     iterations=    10 aa     0.661862        -1.17426        -3.08540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18309957     iterations=     9 aa    -0.191255E-01   -0.132189        0.676834    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87580643     iterations=    12 aa     -1.57128       -0.429196        0.452027    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46291568     iterations=    15 aa      1.70555        -1.37937        0.260091E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41018947     iterations=     8 aa     0.770836        -1.24849         2.60524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09363101     iterations=    22 aa     0.326574       -0.976384        0.217510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85480243     iterations=     7 aa    -0.349826         1.41805       -0.701237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86489650     iterations=     8 aa    -0.356961       -0.944579         2.63443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05509576     iterations=    12 aa    -0.761346        -1.49989         2.23354    
guidesymopt> BEST orientation guidesym value     -20.46291568     for aa      1.705545454        -1.379372689        0.2600908049E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3539117     RMS=    0.7227446349E-02
guidesymcheck> mean and sd:         0.4559246080        0.2715135329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3847146413        1.3847146413       -3.8336830102
guidesymcheck> mean and sd:         0.4864060330        0.3418172506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9502283288        3.1126975295       -3.8431335546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52590 E=    -118.778131931674     steps=  102 RMS= 0.52895E-02 Markov E=    -120.353911729793     t=     3181.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52591 E=    -119.550017321041     steps=   97 RMS= 0.43959E-02 Markov E=    -120.353911729793     t=     3181.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52592 E=    -119.184732441961     steps=  103 RMS= 0.66787E-02 Markov E=    -120.353911729793     t=     3181.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52593 E=    -120.048227550693     steps=   87 RMS= 0.76671E-02 Markov E=    -120.353911729793     t=     3181.3
guidesymopt> initial guidesym value for identity orientation=    -19.93762829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46932629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89080140     iterations=    10 aa      1.00553         2.97397        0.354313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85601760     iterations=     7 aa    -0.979808       -0.969860        0.984907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18127733     iterations=    10 aa      2.26864       -0.744055       -0.770013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88022686     iterations=     7 aa     0.365556         1.35419       -0.598313    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96473164     iterations=    16 aa     0.906665        -1.83717        -1.13026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34154148     iterations=    15 aa     0.182110        -2.28010       -0.860543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25475914     iterations=     9 aa     -1.03505        0.432163        -2.31839    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07838753     iterations=    14 aa     -1.43750         1.60732       -0.302771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25475914     iterations=    17 aa     -1.28770         2.28170         1.13348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09963020     iterations=    13 aa    -0.655814        -1.27518        -1.69187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02499100     iterations=    10 aa     -1.26373         1.34939        0.960822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85601760     iterations=    12 aa     -1.13785        0.937788        -1.48646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89733707     iterations=     8 aa     -1.60630       -0.388144         1.96560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79671936     iterations=    12 aa     0.162861         1.04911        -2.67563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01896761     iterations=    10 aa      3.04932        0.730672       -0.107201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72410294     iterations=    10 aa     -2.89678        -1.76893       -0.592202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27682762     iterations=    18 aa     -1.00439         2.02943       -0.358748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84884469     iterations=    11 aa     0.337738       -0.365594       -0.212253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15766195     iterations=    11 aa     0.216343        -1.40070         1.85925    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46932629     iterations=    12 aa     -2.30390        0.677222        -1.03429    
guidesymopt> BEST orientation guidesym value     -20.46932629     for aa     -2.303901519        0.6772220300        -1.034285400     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0482276     RMS=    0.7667122603E-02
guidesymcheck> mean and sd:         0.4589643109        0.3523435584 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.2481795926        2.2481795926       -3.5682718417
guidesymcheck> mean and sd:         0.4204779807        0.2521696831 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52594 E=    -119.829524375741     steps=   73 RMS= 0.45420E-02 Markov E=    -120.048227550693     t=     3181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52595 E=    -119.474506630703     steps=   87 RMS= 0.74446E-02 Markov E=    -120.048227550693     t=     3181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52596 E=    -120.126456103693     steps=   69 RMS= 0.79270E-02 Markov E=    -120.048227550693     t=     3181.4
guidesymopt> initial guidesym value for identity orientation=    -19.93346476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09196785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01938208     iterations=     7 aa     -2.48157         1.10532        0.523053    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22029037     iterations=     7 aa     -1.47320        -2.14297        -1.45584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76834972     iterations=    12 aa     -2.13501       -0.655766        -1.91380    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28489070     iterations=     9 aa      1.13442         1.89447        0.455331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24286022     iterations=    10 aa    -0.847349       -0.361745       -0.682537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93793753     iterations=     8 aa     0.909636E-01     1.40715        -1.09148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73906916     iterations=    11 aa    -0.614335        0.598510        -1.30915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06692616     iterations=     7 aa     0.667663        -1.03419        0.909142E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71102204     iterations=     6 aa    -0.381215E-01    0.608789        -2.66305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81368240     iterations=    18 aa     0.989908         1.78865         1.29561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76834972     iterations=     7 aa    -0.127542        -1.71898       -0.324410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69793940     iterations=    12 aa    -0.672232        -1.66471        -2.35472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22029037     iterations=    12 aa      2.11636       -0.501802        0.627589    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.40846990     iterations=    17 aa     -2.28567        0.177729       -0.799046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02080745     iterations=     8 aa     -1.89018        -2.60146        0.268868E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87641025     iterations=    14 aa     0.938656        0.838322        -2.14997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02080745     iterations=    13 aa     -1.56555         2.66999        0.948512E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81773354     iterations=     9 aa     0.992045       -0.215337       -0.587489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93793753     iterations=    15 aa     -1.57777       -0.179615         1.81321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23355077     iterations=     9 aa    -0.667121         1.03499         1.94109    
guidesymopt> BEST orientation guidesym value     -20.40846990     for aa     -2.285667038        0.1777287234       -0.7990461919     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1264561     RMS=    0.7927001846E-02
guidesymcheck> mean and sd:         0.4745690824        0.3906985427 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.8810516044        1.8810516044       -3.3682791447
      38        1.9061179828        1.9061179828       -3.2558110272
guidesymcheck> suggest replacing atom       38 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52597 E=     -119.9868550344 steps=   70 RMS= 0.77656E-02                               t=     3181.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52598 E=     -119.6156566970 steps=   88 RMS= 0.50623E-02                               t=     3181.6
guidesymcheck> mean and sd:         0.4289369041        0.2937891333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6571218819        1.9848051871       -3.4564135520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52599 E=    -119.847335727685     steps=  111 RMS= 0.62246E-02 Markov E=    -120.126456103693     t=     3181.6
guidesymopt> initial guidesym value for identity orientation=    -20.09717603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35650197    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45192261     iterations=    12 aa     0.752395        -1.31618        0.554677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49508029     iterations=    17 aa    -0.962839         1.02678       -0.954279    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12730097     iterations=     8 aa     -1.43420         2.59866        -1.47600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04301563     iterations=     8 aa     0.236542         1.85262        0.887462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19109581     iterations=    19 aa    -0.684952        -1.86518        -1.43529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08201193     iterations=     7 aa     0.114242E-01     1.34713       -0.279707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22893153     iterations=    24 aa     0.275526E-01    0.612589         2.19616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19326878     iterations=     6 aa    -0.993785        0.517259         1.69731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15901591     iterations=     7 aa     -1.12987         1.46145        -1.22624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22159113     iterations=    10 aa    -0.774497E-01   -0.487618        -1.15003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45192261     iterations=    12 aa     0.537028        -1.39921        0.309327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30363899     iterations=    16 aa      2.52822         1.36668         1.42777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49508029     iterations=     7 aa     -1.06792        -1.19377         1.78755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12375761     iterations=     9 aa    -0.714842        -1.31597         1.62103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38611869     iterations=    11 aa    -0.704290E-01   -0.376164         1.05108    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12730097     iterations=     9 aa    -0.514319         1.12709         2.35739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19326878     iterations=    11 aa     0.912515        0.726520        -1.91475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49668825     iterations=    11 aa      1.05706        0.903611         2.56837    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12730097     iterations=    13 aa     -2.23283       -0.387033       -0.575806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04301563     iterations=    12 aa     -1.39644         1.50666        -2.52199    
guidesymopt> BEST orientation guidesym value     -21.12730097     for aa     -2.232830994       -0.3870328233       -0.5758063168     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8473357     RMS=    0.6224556164E-02
guidesymcheck> mean and sd:         0.4283847265        0.3937668027 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0426486975        2.0426486975       -2.7126637915
guidesymcheck> mean and sd:         0.3992443532        0.3320102946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52600 E=    -119.639306466211     steps=   96 RMS= 0.77158E-02 Markov E=    -119.847335727685     t=     3181.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52601 E=    -119.997700448331     steps=   87 RMS= 0.61701E-02 Markov E=    -119.847335727685     t=     3181.8
guidesymopt> initial guidesym value for identity orientation=    -20.24247459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26475455    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66848974     iterations=    10 aa    -0.889555       -0.218220       -0.953871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10148855     iterations=     8 aa     0.823651         1.91335       -0.707543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09838714     iterations=     8 aa    -0.579660       -0.391006E-01    -1.15761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48319502     iterations=    14 aa     0.205706        -1.03997        -1.03747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12917287     iterations=    14 aa     0.241486        -1.59693        0.130285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05090974     iterations=    15 aa      3.33059        0.392266       -0.827258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08744503     iterations=     9 aa     0.349080       -0.338936        -2.88425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16740650     iterations=    11 aa     -1.45316         1.16744        -2.28213    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48319502     iterations=    18 aa    -0.304679E-01    -1.11204        -1.43702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93821648     iterations=     8 aa     -1.64218       -0.177573        -1.80783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43161660     iterations=     9 aa     -1.03060        0.889911E-01     1.33379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22796880     iterations=    18 aa     0.667747        -2.27242       -0.469647E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97614204     iterations=     9 aa      1.18052        -1.41956        -2.07506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22048471     iterations=     7 aa    -0.727432        0.474285        0.942986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48319502     iterations=     8 aa    -0.229115         2.22377       -0.758025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43161660     iterations=    18 aa      2.37577        0.298030        0.994256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43161660     iterations=    11 aa     -1.96146        -1.95805        -1.42730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06471460     iterations=     8 aa     -1.37847        0.517533         1.73293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48319502     iterations=    11 aa    -0.270819         2.21316       -0.737388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90967876     iterations=    11 aa      2.44829       -0.834393        -1.77380    
guidesymopt> BEST orientation guidesym value     -20.66848974     for aa    -0.8895551845       -0.2182202846       -0.9538707996     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9977004     RMS=    0.6170103942E-02
guidesymcheck> mean and sd:         0.4605268340        0.3364893761 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.5924008944        1.5924008944       -3.6780438472
      38        1.7512085730        1.7512085730       -3.3359336559
guidesymcheck> suggest replacing atom       38 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52602 E=     -119.5721061470 steps=   90 RMS= 0.70310E-02                               t=     3181.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52603 E=     -119.6158804491 steps=   58 RMS= 0.52299E-02                               t=     3181.9
guidesymcheck> mean and sd:         0.4360667552        0.2724584756 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52604 E=    -120.205698564902     steps=  150 RMS= 0.59724E-02 Markov E=    -119.997700448331     t=     3182.0
guidesymopt> initial guidesym value for identity orientation=    -19.87554616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59032972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17504068     iterations=     8 aa     -1.02962       -0.790873         2.00585    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59032972     iterations=    12 aa     -1.68937         2.17477         1.33763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41308257     iterations=     9 aa     -1.33198        -2.32308       -0.971003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24724153     iterations=     8 aa      1.34983        0.667716        -1.18192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11703348     iterations=     9 aa     0.977708         1.87080        -2.01497    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59032972     iterations=    25 aa    -0.742004         2.41165         1.10641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26569897     iterations=    10 aa    -0.331805       -0.854083         1.56628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87019472     iterations=    16 aa     -1.11495         1.91156         2.49840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41308257     iterations=    12 aa    -0.825134        0.116065         1.49726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42236021     iterations=    13 aa      1.00350        0.111258E-01    -1.09369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42236021     iterations=     6 aa     0.542908E-01    -2.41926         1.03791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09667156     iterations=     9 aa    -0.648417         2.72563       -0.654134E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05251274     iterations=     8 aa     0.548067       -0.672968E-01   -0.202821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17504068     iterations=     9 aa    -0.266583         1.16263        -1.55572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08521555     iterations=    12 aa      1.42665         1.35048         1.37136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42236021     iterations=    10 aa     -2.23415       -0.248166       -0.548291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42236021     iterations=    10 aa     -1.88168        -1.12706       -0.739516E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42236021     iterations=    13 aa     -1.59453        -1.51244        0.172801    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59032972     iterations=    11 aa     0.400601         2.29330        0.683579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08521555     iterations=    18 aa    -0.930431        -1.48066         1.94437    
guidesymopt> BEST orientation guidesym value     -20.59032972     for aa     -1.689366248         2.174767237         1.337631739     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2056986     RMS=    0.5972407982E-02
guidesymcheck> mean and sd:         0.4621140000        0.3376671220 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.4983457400        1.4983457400       -3.2196538450
       7        1.5635612724        1.5635612724       -3.3107497346
guidesymcheck> suggest replacing atom        7 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52605 E=     -119.5215303422 steps=   73 RMS= 0.53461E-02                               t=     3182.0
guidesymcheck> suggest replacing atom       37 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52606 E=     -120.0996935436 steps=  113 RMS= 0.65020E-02                               t=     3182.1
guidesymcheck> mean and sd:         0.4440011382        0.3048395526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4805136322        1.9338807424       -3.7070688633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52607 E=    -118.875150024976     steps=  114 RMS= 0.73610E-02 Markov E=    -120.205698564902     t=     3182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52608 E=    -120.099020398157     steps=  138 RMS= 0.79690E-02 Markov E=    -120.205698564902     t=     3182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52609 E=    -119.795571203240     steps=  124 RMS= 0.78430E-02 Markov E=    -120.205698564902     t=     3182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52610 E=    -120.789676698341     steps=   69 RMS= 0.79369E-02 Markov E=    -120.205698564902     t=     3182.4
guidesymopt> initial guidesym value for identity orientation=    -20.13416983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80138598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34342754     iterations=    15 aa      2.48770        0.899936E-01    0.880529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02313797     iterations=    14 aa      1.53320         2.46655       -0.281469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08792586     iterations=    12 aa    -0.655904        -1.09661        -1.28071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35474984     iterations=     8 aa     0.929248       -0.423736        -1.96908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94733819     iterations=     7 aa    -0.296638        -1.32734        0.157134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86705527     iterations=     8 aa    -0.732884        -1.54780       -0.390882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67143736     iterations=    14 aa     -1.18378         1.76301       -0.129740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67143736     iterations=    10 aa     0.968483       -0.418870        0.840001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67143736     iterations=    13 aa      1.13580         1.15325         2.87889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12297262     iterations=     9 aa     -1.21642       -0.621254         1.25973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85779329     iterations=     6 aa     -1.61494         1.96917       -0.660433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65663024     iterations=    11 aa      2.67752        0.733007        0.232203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67143736     iterations=    14 aa     -1.07064        -1.02598        -2.64337    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80138598     iterations=     9 aa     -1.04453        0.308425        -1.80237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15651779     iterations=    14 aa     -1.28063        0.783196       -0.573880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05208329     iterations=     7 aa     -1.50563        0.751868        0.340974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18753065     iterations=    10 aa      2.18976        -2.32316        0.765708E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98811331     iterations=     7 aa      1.57727        0.837910        -1.74293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35474984     iterations=    10 aa     0.914154       -0.436528E-01    -1.27160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06406191     iterations=     9 aa     -1.07855         1.53024       -0.170848    
guidesymopt> BEST orientation guidesym value     -20.80138598     for aa    -0.9628275508       -0.1558444336       -0.9901005450     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7896767     RMS=    0.7936897077E-02
guidesymcheck> mean and sd:         0.4241948729        0.3223654658 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4970390056        1.4970390056       -3.7899210652
guidesymcheck> mean and sd:         0.4329889606        0.3396783849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5950806518        2.6498548391       -3.7231780624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52611 E=    -120.584945139206     steps=   60 RMS= 0.69851E-02 Markov E=    -120.789676698341     t=     3182.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52612 E=    -119.099017213183     steps=  144 RMS= 0.72351E-02 Markov E=    -120.789676698341     t=     3182.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52613 E=    -120.273700796144     steps=   77 RMS= 0.63372E-02 Markov E=    -120.789676698341     t=     3182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52614 E=    -119.498236459259     steps=   71 RMS= 0.71349E-02 Markov E=    -120.789676698341     t=     3182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52615 E=    -120.162477651914     steps=   61 RMS= 0.78860E-02 Markov E=    -120.789676698341     t=     3182.6
guidesymopt> initial guidesym value for identity orientation=    -20.00410959    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52620616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61052182     iterations=     8 aa     -1.51464         1.24587        -1.83063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71950408     iterations=    21 aa     -1.86833       -0.689158        0.790831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90738663     iterations=     7 aa     -1.12044       -0.491228        0.362313    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86174308     iterations=     6 aa     -2.62683        0.754651        0.468487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07160569     iterations=    13 aa     0.831800        -2.27232        0.947350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07160569     iterations=    10 aa    -0.903635        0.866437         2.49255    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52620616     iterations=    20 aa     0.829061        -1.12117         2.68081    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55129500     iterations=    22 aa    -0.437356         2.14633       -0.579211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27538720     iterations=    15 aa     -2.40140        0.203394       -0.716700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73641383     iterations=    13 aa    -0.170650         2.69159       -0.560216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90738663     iterations=     8 aa    -0.579132         1.56289        -2.36948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19863594     iterations=     6 aa     0.673390         2.08868         1.98710    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55129500     iterations=     8 aa    -0.849800        -1.07384        -2.43180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89366350     iterations=    10 aa     -1.39544        0.937148         1.47857    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52620616     iterations=    10 aa     0.357849         2.27198        0.778339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88045399     iterations=     8 aa     0.166248       -0.734959         2.52367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00581850     iterations=     8 aa     -1.09914        0.199435        0.569566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40651877     iterations=    10 aa     0.609508        -2.25649       -0.441034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65659137     iterations=     7 aa     0.407885       -0.259974E-01    -1.22889    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00581850     iterations=    10 aa     -1.02727        0.400549        0.225339    
guidesymopt> BEST orientation guidesym value     -20.55129500     for aa    -0.8498001005        -1.073843603        -2.431798785     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1624777     RMS=    0.7886012189E-02
guidesymcheck> mean and sd:         0.4865709311        0.4342498004 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.3083774391        2.3083774391       -3.8491866638
guidesymcheck> mean and sd:         0.4748511377        0.4090770626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8296095150        2.3737057454       -3.1016590190
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52616 E=    -118.899521519261     steps=   76 RMS= 0.65921E-02 Markov E=    -120.162477651914     t=     3182.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52617 E=    -120.160699387072     steps=   75 RMS= 0.77415E-02 Markov E=    -120.162477651914     t=     3182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52618 E=    -120.789949504518     steps=   56 RMS= 0.70795E-02 Markov E=    -120.160699387072     t=     3182.8
guidesymopt> initial guidesym value for identity orientation=    -19.98613097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75653439    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78308855     iterations=    11 aa     -2.21349        0.389756        0.805526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75653439     iterations=    11 aa    -0.763134         2.37989         1.20381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99259296     iterations=    14 aa     0.416173         1.43539       -0.485516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51324552     iterations=    20 aa     0.565181        0.645628        0.427466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33321300     iterations=    11 aa      1.76375        -1.94275         1.28344    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78308855     iterations=    17 aa    -0.303362        -1.12637        -1.72179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90398559     iterations=     8 aa     -1.33237         1.57050         1.35393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07259653     iterations=    10 aa     -1.49603        -2.11024       -0.739762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95970432     iterations=     9 aa     -1.59712         2.10665        0.565798E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97915988     iterations=     9 aa    -0.817407         1.26253        -2.00103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44359546     iterations=    13 aa     0.330535        -2.33538       -0.567226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21886271     iterations=    14 aa      1.92515        0.488057        0.731254    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78308855     iterations=    15 aa     -1.68510         1.32291        0.251899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75653439     iterations=    10 aa     0.987826         1.97834        0.443425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07259653     iterations=     8 aa     -1.23751        -2.22867       -0.657947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91369380     iterations=    10 aa    -0.379178         1.16226        -2.38878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75653439     iterations=    18 aa    -0.918132       -0.353239       -0.639687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18687831     iterations=    11 aa      2.45305        0.642403         1.44008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07259653     iterations=    14 aa     0.496994        -2.37761       -0.475193E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99259296     iterations=     7 aa     0.243882         1.46248       -0.296571    
guidesymopt> BEST orientation guidesym value     -20.78308855     for aa     -1.685098155         1.322914414        0.2518992322     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7899495     RMS=    0.7079535872E-02
guidesymcheck> mean and sd:         0.4559295158        0.4020431546 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7636443284        1.7636443284       -3.2705126168
guidesymcheck> mean and sd:         0.4768834081        0.4653293455 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        2.1627994625        3.1469460252       -3.3836111116
       9        2.1928363299        2.8746738696       -3.7899865704
guidesymcheck> suggest replacing atom        9 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52619 E=     -118.8512788275 steps=   64 RMS= 0.54599E-02                               t=     3182.9
guidesymcheck> suggest replacing atom        5 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52620 E=     -119.4057341405 steps=   56 RMS= 0.63230E-02                               t=     3182.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52621 E=    -119.390054668925     steps=   78 RMS= 0.71345E-02 Markov E=    -120.789949504518     t=     3182.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52622 E=    -120.470990900318     steps=   86 RMS= 0.75466E-02 Markov E=    -120.789949504518     t=     3183.0
guidesymopt> initial guidesym value for identity orientation=    -20.03953590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72678970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06414495     iterations=     9 aa    -0.125810E-01   -0.387524E-01    0.156520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07287773     iterations=     7 aa    -0.535304         2.78915        0.584097E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03889918     iterations=     7 aa      1.22893        0.635397        -1.04461    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72678970     iterations=    22 aa      2.30724       -0.220227       -0.859520    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87249717     iterations=    18 aa      1.50459         2.05064        -1.36511    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87249717     iterations=     8 aa    -0.710636        -1.09495        -2.22667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47514425     iterations=    12 aa     0.369850E-01    0.886434         1.61771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72678970     iterations=    14 aa    -0.252961       -0.997594         1.15976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07797785     iterations=     7 aa    -0.624705        0.228419        -1.77087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72678970     iterations=    26 aa     -1.07859        0.435542        -1.94897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36447733     iterations=    13 aa     0.444959        0.944153        -2.09010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72678970     iterations=    16 aa    -0.264628       -0.991938         1.13729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72678970     iterations=    12 aa    -0.731954       -0.630930        0.395328E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87249717     iterations=    21 aa     -2.12877        0.611596        0.713597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72678970     iterations=    21 aa     -3.29771        0.842679         1.44210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86733639     iterations=     9 aa    -0.941428        -2.85971        0.336350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07287773     iterations=     9 aa     0.140363E-01   -0.303389       -0.170409E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47514425     iterations=     9 aa    -0.534469        0.962352         2.61699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03889918     iterations=    10 aa      1.26793        0.583278        -1.12102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72678970     iterations=    16 aa    -0.412586       -0.908850        0.835614    
guidesymopt> BEST orientation guidesym value     -20.87249717     for aa     -2.128774616        0.6115962431        0.7135972074     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4709909     RMS=    0.7546584283E-02
guidesymcheck> mean and sd:         0.4457672200        0.4023293013 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7399842221        1.7399842221       -3.3082372194
guidesymcheck> mean and sd:         0.4648683920        0.4504335735 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.9393844446        2.9250284060       -3.3345382473
       9        1.9687612895        2.6259856527       -3.7039284744
guidesymcheck> suggest replacing atom        9 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52623 E=     -118.7692052023 steps=   47 RMS= 0.57812E-02                               t=     3183.1
guidesymcheck> suggest replacing atom        5 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52624 E=     -119.3883614232 steps=   58 RMS= 0.69388E-02                               t=     3183.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52625 E=    -120.066355518347     steps=   92 RMS= 0.61573E-02 Markov E=    -120.470990900318     t=     3183.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52626 E=    -120.341163930056     steps=   81 RMS= 0.72844E-02 Markov E=    -120.470990900318     t=     3183.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52627 E=    -120.368013830358     steps=   56 RMS= 0.63069E-02 Markov E=    -120.470990900318     t=     3183.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52628 E=    -120.708427405362     steps=  184 RMS= 0.57150E-02 Markov E=    -120.470990900318     t=     3183.3
guidesymopt> initial guidesym value for identity orientation=    -20.09675832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77162252    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77162252     iterations=    14 aa     -1.17275         2.31690         1.27593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02979695     iterations=    15 aa    -0.714551       -0.486167         2.43020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99042880     iterations=     8 aa     0.333596        -1.53961        -1.12644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74930005     iterations=    16 aa    -0.411283         2.84943       -0.762821    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16066989     iterations=    16 aa     0.690205         1.91484         2.02530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31416875     iterations=    15 aa    -0.143838        -2.36459       -0.787643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10894358     iterations=    13 aa    -0.857327        -1.08998        -1.37531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02543462     iterations=    10 aa    -0.861749        0.805415       -0.613179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88946186     iterations=     8 aa     0.319621        -1.64513        0.360854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04592197     iterations=    14 aa    -0.290752        -1.03488       -0.961673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14045367     iterations=    11 aa     -2.82903        -1.32162        0.186955    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87560069     iterations=    11 aa      2.34712       -0.423494        -1.82532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48540232     iterations=     8 aa     0.964995       -0.357263        -1.89664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99042880     iterations=    10 aa    -0.559748         1.65979       -0.880203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12688644     iterations=     8 aa      3.14440        0.272693       -0.419537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14045367     iterations=    12 aa     -2.95603        0.761256        0.127953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31416875     iterations=    20 aa    -0.413046        0.810078       -0.417548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65757610     iterations=    12 aa      1.43887         2.59077        0.532040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14045367     iterations=    11 aa     0.426596E-01   -0.113317       -0.378145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14045367     iterations=    10 aa     0.145001        0.243899E-02     2.07359    
guidesymopt> BEST orientation guidesym value     -20.77162252     for aa     -1.172753655         2.316904434         1.275929032     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7084274     RMS=    0.5714992710E-02
guidesymcheck> mean and sd:         0.4343376847        0.3708220879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8719071147        1.8719071147       -3.7689965154
guidesymcheck> mean and sd:         0.4425009395        0.4040138335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.9427345316        3.8146416463       -3.7689965154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52629 E=    -119.986687303873     steps=   72 RMS= 0.66987E-02 Markov E=    -120.708427405362     t=     3183.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52630 E=    -120.002755898091     steps=   76 RMS= 0.63662E-02 Markov E=    -120.708427405362     t=     3183.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52631 E=    -119.912800353658     steps=  164 RMS= 0.57528E-02 Markov E=    -120.708427405362     t=     3183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52632 E=    -120.143922133788     steps=   87 RMS= 0.61610E-02 Markov E=    -120.708427405362     t=     3183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52633 E=    -119.469390047273     steps=   80 RMS= 0.79659E-02 Markov E=    -120.708427405362     t=     3183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52634 E=    -120.537962331928     steps=   63 RMS= 0.78346E-02 Markov E=    -120.708427405362     t=     3183.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52635 E=    -120.146370921690     steps=   79 RMS= 0.52651E-02 Markov E=    -120.708427405362     t=     3183.7
guidesymopt> initial guidesym value for identity orientation=    -20.13726926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43074303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14515996     iterations=    13 aa     0.998084         1.63484        -1.02301    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43074303     iterations=     7 aa     -3.02612       -0.630977        0.236354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08774583     iterations=     9 aa      1.14040        0.433064         1.10863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12024124     iterations=    17 aa     -2.61738         1.62559        0.933453    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64487188     iterations=    14 aa    -0.871921       -0.978308        -2.54657    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86595384     iterations=    19 aa     -1.07056        0.160374        -1.69439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21416688     iterations=     7 aa      1.91467       -0.374639        0.633417E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36801267     iterations=    15 aa      1.85980         2.29556       -0.871532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13730978     iterations=     7 aa     0.283388        -2.84506       -0.850590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21416688     iterations=    11 aa      1.87476       -0.539338       -0.514963E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55766426     iterations=     8 aa     0.289559        0.874439         1.01483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08774583     iterations=    12 aa    -0.813420         2.04412        -1.13793    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86595384     iterations=    10 aa    -0.714776       -0.617255       -0.118973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21416688     iterations=    11 aa     -1.13211        0.373793       -0.136651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35134480     iterations=    19 aa    -0.866137        -1.71617        0.712701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36801267     iterations=    17 aa     -1.33073         2.20471       -0.180769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55766426     iterations=    15 aa     -2.37440       -0.190966E-02   -0.723979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22357771     iterations=    16 aa    -0.164418        0.234794E-03    0.803437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31403665     iterations=    13 aa      1.39404        0.216675         2.65575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43074303     iterations=     8 aa     0.184842       -0.230643E-01     1.94762    
guidesymopt> BEST orientation guidesym value     -20.86595384     for aa    -0.7147761133       -0.6172545452       -0.1189726481     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1463709     RMS=    0.5265095166E-02
guidesymcheck> mean and sd:         0.4678488214        0.4251392287 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7645434361        1.7645434361       -3.6945416020
       9        2.0004840789        2.0004840789       -3.9013157749
guidesymcheck> suggest replacing atom        9 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52636 E=     -118.7203682441 steps=   80 RMS= 0.48794E-02                               t=     3183.8
guidesymcheck> suggest replacing atom       61 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52637 E=     -119.3400123889 steps=   46 RMS= 0.71120E-02                               t=     3183.8
guidesymcheck> mean and sd:         0.4632907535        0.4181946607 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7844032399        2.7168303467       -3.1796004621
      61        1.8714897202        3.6360331563       -2.9800316354
guidesymcheck> suggest replacing atom       61 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52638 E=     -120.1471106020 steps=   40 RMS= 0.51866E-02                               t=     3183.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52639 E=     -118.4693481477 steps=   57 RMS= 0.73872E-02                               t=     3183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52640 E=    -119.112270504521     steps=  107 RMS= 0.60714E-02 Markov E=    -120.146370921690     t=     3183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52641 E=    -119.659945309630     steps=   85 RMS= 0.72262E-02 Markov E=    -120.146370921690     t=     3184.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52642 E=    -118.434722644733     steps=  102 RMS= 0.60350E-02 Markov E=    -120.146370921690     t=     3184.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52643 E=    -119.876696072115     steps=  224 RMS= 0.65467E-02 Markov E=    -120.146370921690     t=     3184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52644 E=    -120.040516733803     steps=  100 RMS= 0.61120E-02 Markov E=    -120.146370921690     t=     3184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52645 E=    -120.452911512997     steps=  134 RMS= 0.56625E-02 Markov E=    -120.146370921690     t=     3184.3
guidesymopt> initial guidesym value for identity orientation=    -19.85791888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08779962    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09707711     iterations=     9 aa     0.847985E-01    -1.40178        0.237014    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.09707711     iterations=    10 aa    -0.596476         1.67935        0.617084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93421549     iterations=     9 aa      1.32019        0.851061        -1.18831    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19408873     iterations=    12 aa    -0.429854         1.29131         1.96574    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24625326     iterations=    12 aa     -2.28452        -1.73887        -1.40935    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05545784     iterations=     7 aa     -1.74863       -0.645727       -0.360694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03275774     iterations=     9 aa      2.32106        -1.16847        0.744649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03275774     iterations=    12 aa     -1.17863        -2.24429       -0.599903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19408873     iterations=    16 aa     -1.96308       -0.659998       -0.555350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99567761     iterations=     9 aa    -0.326220        -1.45082        -1.23215    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.24625326     iterations=    12 aa    -0.930187        -2.32642        -1.09569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03275774     iterations=    12 aa      1.11486        -2.18055        0.231120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95688601     iterations=     8 aa     -2.63523       -0.891214        0.827484    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03275774     iterations=     9 aa     -1.87216        -1.86430       -0.819992    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.40596347     iterations=    27 aa     -1.02021        0.888997        -2.58293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19408873     iterations=    15 aa     -2.20594        0.413860        -1.14286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86568289     iterations=     8 aa    -0.384495E-01     2.39674        -1.41897    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49883428     iterations=    15 aa     -1.87194         1.16858        0.365782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95700375     iterations=    16 aa     -1.11702         1.23903        -1.18533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40596347     iterations=    16 aa      1.64519        -2.37774        -1.49149    
guidesymopt> BEST orientation guidesym value     -20.49883428     for aa     -1.871937237         1.168583836        0.3657824532     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4529115     RMS=    0.5662528448E-02
guidesymcheck> mean and sd:         0.4783234676        0.3616173532 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8632773798        1.8632773798       -3.5937246145
guidesymcheck> mean and sd:         0.5084980741        0.4065912294 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0980415459        3.2333407456       -3.9377836272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52646 E=    -120.738400627571     steps=   83 RMS= 0.75113E-02 Markov E=    -120.452911512997     t=     3184.4
guidesymopt> initial guidesym value for identity orientation=    -19.95218803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80461127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51165803     iterations=     9 aa      1.02495       -0.435598        -2.27573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49811005     iterations=     6 aa    -0.969456        0.236031         1.09068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06223561     iterations=     8 aa     0.805097         2.06581        -1.87237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24145288     iterations=    11 aa      1.40864        0.916196         1.03995    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.80461127     iterations=    13 aa      2.06524         1.82735        -1.46489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31694397     iterations=    25 aa      2.62587       -0.676314       -0.421838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18311199     iterations=     7 aa     0.203778        -2.44998       -0.183457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48905716     iterations=    10 aa     -1.39771         2.23828         1.38159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29007342     iterations=     8 aa    -0.990179       -0.856910        -2.05364    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80461127     iterations=    11 aa     -2.26740        0.308731        0.812080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11528949     iterations=    14 aa      2.05413       -0.260399         2.03574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29007342     iterations=     6 aa      1.30914       -0.129429         2.07375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06676268     iterations=     7 aa      1.24770        0.569833       -0.510983    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40919103     iterations=    12 aa     0.891644        0.896874E-01   -0.733273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08452262     iterations=     9 aa     -2.80443        -1.69649       -0.261417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22389891     iterations=     9 aa      1.38566        0.353458        -1.38682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14425495     iterations=     9 aa     -1.70188       -0.394080        -1.90189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14425495     iterations=    10 aa      1.80539       -0.575973         2.18444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48905716     iterations=     7 aa    -0.697217       -0.685160        0.812455E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09697436     iterations=     8 aa     -2.01182         1.30165         1.51208    
guidesymopt> BEST orientation guidesym value     -20.80461127     for aa      2.065241272         1.827348262        -1.464893004     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7384006     RMS=    0.7511310660E-02
guidesymcheck> mean and sd:         0.4466802181        0.4253108558 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.8625331295        1.8625331295       -3.4512705254
      38        2.5366330540        2.5366330540       -3.3461134669
guidesymcheck> suggest replacing atom       38 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52647 E=     -120.2287880192 steps=   61 RMS= 0.56737E-02                               t=     3184.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52648 E=     -120.4690628045 steps=   64 RMS= 0.51766E-02                               t=     3184.5
guidesymcheck> mean and sd:         0.4224548858        0.3048944602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4473340883        2.6212333145       -3.5985011313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52649 E=    -120.425956837146     steps=   86 RMS= 0.76496E-02 Markov E=    -120.738400627571     t=     3184.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52650 E=    -119.251324171434     steps=   73 RMS= 0.77670E-02 Markov E=    -120.738400627571     t=     3184.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52651 E=    -120.089485853983     steps=  105 RMS= 0.72609E-02 Markov E=    -120.738400627571     t=     3184.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52652 E=    -119.989389825212     steps=  131 RMS= 0.56161E-02 Markov E=    -120.738400627571     t=     3184.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52653 E=    -121.119011782114     steps=   89 RMS= 0.67450E-02 Markov E=    -120.738400627571     t=     3184.8
guidesymopt> initial guidesym value for identity orientation=    -20.23305750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23503780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23503780     iterations=    14 aa    -0.665402E-01     1.07369         1.68305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13434445     iterations=    12 aa     -2.28982        0.100379        0.829580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33502347     iterations=    11 aa     -1.39496        0.159488        0.775196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32940896     iterations=     8 aa    -0.101348        -2.19652         1.87250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85880486     iterations=     6 aa      1.27337         1.73233        0.129661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17479854     iterations=    14 aa     0.203495        0.930723        0.754875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30091592     iterations=    10 aa     0.960023        0.708329        -1.97495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13434445     iterations=    20 aa     0.856275       -0.496012        0.488530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29187322     iterations=     9 aa     0.214178         2.50196         1.25460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18599793     iterations=     9 aa    -0.914943        -2.22652         1.58891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85880486     iterations=    11 aa     0.126802         2.25340        0.778716    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23503780     iterations=    20 aa     0.243566        0.966469         1.12350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24623753     iterations=    11 aa      3.20569        0.257659E-01   -0.906730E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62310089     iterations=    11 aa     -1.37033        0.836575        -2.07356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35455717     iterations=    10 aa    -0.579854       -0.750829       -0.717638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46496131     iterations=    12 aa    -0.233582        0.309270E-01    0.773911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41952615     iterations=    21 aa     0.145628         1.57567       -0.312504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64630837     iterations=    12 aa    -0.164144        0.585202         2.31754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24623753     iterations=    11 aa     0.515892E-03   -0.982163E-01    -1.72177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13434445     iterations=    12 aa    -0.855177         2.02226       -0.433332    
guidesymopt> BEST orientation guidesym value     -21.23503780     for aa     -2.149633137       -0.6389780112       -0.4700875803     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1190118     RMS=    0.6744965937E-02
guidesymcheck> mean and sd:         0.4308164010        0.3243794943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6208758238        1.6208758238       -3.5529343518
guidesymcheck> mean and sd:         0.4406002510        0.3312026809 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5598944801        2.4663920473       -3.8237778615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52654 E=    -120.017708108922     steps=   81 RMS= 0.67713E-02 Markov E=    -121.119011782114     t=     3184.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52655 E=    -120.556142114966     steps=  167 RMS= 0.79074E-02 Markov E=    -121.119011782114     t=     3185.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52656 E=    -119.714442695946     steps=  112 RMS= 0.75993E-02 Markov E=    -121.119011782114     t=     3185.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52657 E=    -120.472402879702     steps=  159 RMS= 0.77543E-02 Markov E=    -121.119011782114     t=     3185.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52658 E=    -118.907376983781     steps=  109 RMS= 0.71047E-02 Markov E=    -121.119011782114     t=     3185.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52659 E=    -120.833004768108     steps=   91 RMS= 0.75021E-02 Markov E=    -121.119011782114     t=     3185.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52660 E=    -120.749383782067     steps=   84 RMS= 0.77764E-02 Markov E=    -121.119011782114     t=     3185.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52661 E=    -120.037577556272     steps=   69 RMS= 0.70547E-02 Markov E=    -121.119011782114     t=     3185.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52662 E=    -119.770859566815     steps=   60 RMS= 0.69741E-02 Markov E=    -121.119011782114     t=     3185.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52663 E=    -119.608306002585     steps=  125 RMS= 0.65664E-02 Markov E=    -121.119011782114     t=     3185.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52664 E=    -120.554188718940     steps=   77 RMS= 0.74749E-02 Markov E=    -121.119011782114     t=     3185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52665 E=    -120.868135565224     steps=   77 RMS= 0.60298E-02 Markov E=    -121.119011782114     t=     3185.5
guidesymopt> initial guidesym value for identity orientation=    -20.19345958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51931052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22076057     iterations=    10 aa      3.03286         1.10194       -0.514239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43833537     iterations=     6 aa     0.690462        -1.74488        -1.72824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94586048     iterations=    16 aa      1.04638         1.88234        0.249773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55791189     iterations=     8 aa    -0.412721        0.537669        -2.72372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43833537     iterations=     8 aa     0.285500         2.29629        -2.28505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20238361     iterations=    16 aa     0.496699       -0.881141       -0.490307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94586048     iterations=     8 aa    -0.242836         2.29021        0.924405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94586048     iterations=     8 aa    -0.610794       -0.790565        0.116967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22576602     iterations=    12 aa     -1.64265        -2.12049       -0.767555    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.51931052     iterations=    12 aa    -0.761678        -2.16441        0.429008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20238361     iterations=    16 aa    -0.922400         1.96197       -0.397236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68506636     iterations=    15 aa      1.48743         1.12315       -0.121076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20238361     iterations=    12 aa     -1.74853         1.24740        0.198277    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.51931052     iterations=    13 aa     -1.08727        -1.99408        0.261156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43833537     iterations=    12 aa     -1.56650        0.222898       -0.150506    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.51931052     iterations=     9 aa     0.621778        0.628160       -0.664358E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94586048     iterations=    22 aa      2.32563       -0.953544        -1.29543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54242910     iterations=    11 aa     0.549726         1.09938       -0.334809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44088422     iterations=    26 aa     -1.95131       -0.554361        -1.96311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20238361     iterations=    13 aa     -1.45197         1.57429       -0.425842E-01
guidesymopt> BEST orientation guidesym value     -21.51931052     for aa    -0.7616777413        -2.164414689        0.4290082862     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8681356     RMS=    0.6029805138E-02
guidesymcheck> mean and sd:         0.3907471106        0.2702086804 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3855393179        1.3855393179       -3.4389304476
guidesymcheck> mean and sd:         0.3937579036        0.2913156809 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7492383390        2.5213386721       -3.8488117236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52666 E=    -120.867555217278     steps=   60 RMS= 0.67016E-02 Markov E=    -120.868135565224     t=     3185.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52667 E=    -119.274974667266     steps=  133 RMS= 0.75172E-02 Markov E=    -120.867555217278     t=     3185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52668 E=    -119.260199971435     steps=  118 RMS= 0.74774E-02 Markov E=    -120.867555217278     t=     3185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52669 E=    -120.867691250072     steps=   75 RMS= 0.60693E-02 Markov E=    -120.867555217278     t=     3185.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52670 E=    -120.867631210515     steps=   58 RMS= 0.66276E-02 Markov E=    -120.867691250072     t=     3185.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52671 E=    -120.992998163906     steps=   75 RMS= 0.67026E-02 Markov E=    -120.867631210515     t=     3185.9
guidesymopt> initial guidesym value for identity orientation=    -20.47699401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12684233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55839646     iterations=    10 aa     0.923341E-01    -2.56449         1.41861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12684233     iterations=    10 aa      1.66339         1.24049       -0.290561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34295378     iterations=     9 aa    -0.592438       -0.557659        -1.88032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34295378     iterations=    11 aa     0.680288       -0.393570         1.67433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54186880     iterations=     7 aa    -0.557573        -1.66184         1.49904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46701452     iterations=    11 aa     0.310607E-01    0.209429        -1.25240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49718437     iterations=    12 aa    -0.289653       -0.507503E-02    0.317811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40811673     iterations=    10 aa    -0.303943        0.346854       -0.280946    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41043326     iterations=     6 aa     0.836458        0.375238       -0.833156    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41043326     iterations=     9 aa     -2.09742         1.97105        -1.36753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40901148     iterations=    14 aa     -1.13350       -0.807227        -2.00053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12684233     iterations=    18 aa    -0.358609        -1.04136        0.651875    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41043326     iterations=    12 aa      1.55867        -2.15997         1.22984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09837463     iterations=    10 aa     0.869940         2.35018        -1.18249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47707667     iterations=    14 aa    -0.260499         3.13398        0.138101E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.41043326     iterations=    10 aa      1.06460       -0.374835        -2.21728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09837463     iterations=    13 aa     -2.16316        0.603381        0.551213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09837463     iterations=     9 aa     0.468258E-01    -1.04142        -1.38977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12684233     iterations=     9 aa     0.619252        -1.19138         2.06690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79412156     iterations=    10 aa      2.13699        -1.41965         1.55899    
guidesymopt> BEST orientation guidesym value     -21.41043326     for aa     -2.097417774         1.971049650        -1.367526019     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9929982     RMS=    0.6702562419E-02
guidesymcheck> mean and sd:         0.3962584541        0.3181600793 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6882214108        1.6882214108       -3.6626509298
guidesymcheck> mean and sd:         0.3699379596        0.2623929320 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4008974372        1.4532363701       -3.6983283215
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52672 E=    -118.391037610614     steps=   67 RMS= 0.63189E-02 Markov E=    -120.992998163906     t=     3185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52673 E=    -120.213944854296     steps=   65 RMS= 0.63532E-02 Markov E=    -120.992998163906     t=     3186.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52674 E=    -120.925536230596     steps=  107 RMS= 0.71159E-02 Markov E=    -120.992998163906     t=     3186.0
guidesymopt> initial guidesym value for identity orientation=    -20.38797108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90842469    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35506784     iterations=     9 aa      1.85519        -1.29031        -1.09695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74423969     iterations=    17 aa     -1.03975       -0.240491         1.86517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90842469     iterations=    11 aa      2.20239        0.237547       -0.919060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35506784     iterations=     8 aa     0.110322        -1.43742         2.30929    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95767250     iterations=    20 aa    -0.985663        -1.04419        -2.73528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40214308     iterations=    12 aa      1.71101       -0.588332        0.377454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41443103     iterations=     9 aa     -1.55166       -0.575898        0.485307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32526975     iterations=    13 aa     -2.05195        -1.27093        0.485217    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40967267     iterations=    12 aa     0.151745        0.429021         1.15625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38354040     iterations=     8 aa    -0.118801        0.246739       -0.320818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41443103     iterations=    17 aa     -1.26331        -1.21669         1.09738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73938797     iterations=    10 aa      1.59226        -1.56101       -0.176442    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95767250     iterations=    11 aa     0.809305       -0.539122        0.365390    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25289261     iterations=    17 aa     0.837159        0.385127       -0.803518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39028525     iterations=    11 aa     0.742406         1.64905         1.33675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37888867     iterations=    20 aa      1.36507         1.06629        -1.21669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38354040     iterations=     6 aa    -0.160990        0.220095        0.425106E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33579192     iterations=    20 aa    -0.840584         2.09529        0.717829    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25289261     iterations=    14 aa      1.03980       -0.842766        -2.78859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90842469     iterations=    18 aa     -1.28134        0.597351        -2.31451    
guidesymopt> BEST orientation guidesym value     -21.25289261     for aa      1.039796379       -0.8427659979        -2.788589369     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9255362     RMS=    0.7115892432E-02
guidesymcheck> mean and sd:         0.3655912928        0.2515544531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.1812294249        1.1812294249       -2.4901579772
guidesymcheck> mean and sd:         0.3906038523        0.2843580986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.3155069049        1.5132565340       -3.4917150127
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52675 E=    -119.724508227769     steps=  144 RMS= 0.74637E-02 Markov E=    -120.925536230596     t=     3186.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52676 E=    -120.125957169917     steps=   70 RMS= 0.67253E-02 Markov E=    -120.925536230596     t=     3186.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52677 E=    -119.702926183124     steps=  147 RMS= 0.74577E-02 Markov E=    -120.925536230596     t=     3186.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52678 E=    -119.838041140941     steps=   86 RMS= 0.79087E-02 Markov E=    -120.925536230596     t=     3186.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52679 E=    -119.383824256517     steps=   88 RMS= 0.78405E-02 Markov E=    -120.925536230596     t=     3186.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52680 E=    -120.284371285156     steps=   99 RMS= 0.66536E-02 Markov E=    -120.925536230596     t=     3186.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52681 E=    -120.623158968407     steps=  107 RMS= 0.77341E-02 Markov E=    -120.925536230596     t=     3186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52682 E=    -119.246009059219     steps=   80 RMS= 0.71524E-02 Markov E=    -120.925536230596     t=     3186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52683 E=    -119.813952904774     steps=   62 RMS= 0.65356E-02 Markov E=    -120.925536230596     t=     3186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52684 E=    -120.104453231234     steps=   67 RMS= 0.68279E-02 Markov E=    -120.925536230596     t=     3186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52685 E=    -119.993139555909     steps=   68 RMS= 0.72950E-02 Markov E=    -120.925536230596     t=     3186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52686 E=    -119.365032898267     steps=   74 RMS= 0.70485E-02 Markov E=    -120.925536230596     t=     3186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52687 E=    -120.839814387449     steps=   78 RMS= 0.53729E-02 Markov E=    -120.925536230596     t=     3186.8
guidesymopt> initial guidesym value for identity orientation=    -20.36396578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39532924    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92321968     iterations=     6 aa      1.09414        0.636041         2.35722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69171167     iterations=    23 aa     0.716740E-01    -2.38582       -0.839724    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92321968     iterations=    17 aa     0.457158       -0.855528       -0.551141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84781951     iterations=    17 aa      1.76768         1.06353       -0.406710    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28418901     iterations=    18 aa     -1.72022        -1.49094       -0.163676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42535261     iterations=     9 aa     -1.30084        -1.11391        0.791295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23088353     iterations=     9 aa    -0.272209         1.68992        0.425700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84781951     iterations=    12 aa     0.411808        -1.23351         1.80668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19414286     iterations=     8 aa     -2.51725       -0.593216         1.75676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29602509     iterations=    10 aa      1.30559        0.938464        -1.13071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69171167     iterations=    21 aa     -1.01379       -0.585428         2.29145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69171167     iterations=     9 aa      1.42498        -1.73202       -0.165081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19414286     iterations=    10 aa     0.220787        -1.17349       -0.103544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26094246     iterations=     8 aa     -2.24753       -0.425211        -1.57781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29602509     iterations=    33 aa     -2.14983        0.406967         2.35244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29602509     iterations=    10 aa      1.96870       -0.969502E-01    -2.08496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69171167     iterations=     9 aa      1.85968        -1.25213        0.149237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26926037     iterations=    10 aa     0.404548        0.996656       -0.581667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84781951     iterations=    16 aa     0.115549        -1.21208         1.41682    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28418901     iterations=    10 aa      2.01425        -1.94381         1.29872    
guidesymopt> BEST orientation guidesym value     -21.28418901     for aa     -1.720219974        -1.490938928       -0.1636762387     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8398144     RMS=    0.5372936181E-02
guidesymcheck> mean and sd:         0.3827901315        0.3249642100 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8821226091        1.8821226091       -3.6148471550
guidesymcheck> mean and sd:         0.3630234284        0.2834027100 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.2188365926        1.5845022246       -3.4575027519
      50        1.6302468842        1.6633356657       -3.5185928798
guidesymcheck> suggest replacing atom       50 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52688 E=     -119.9807568250 steps=  106 RMS= 0.67484E-02                               t=     3186.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52689 E=     -120.1035664247 steps=   49 RMS= 0.79754E-02                               t=     3186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52690 E=    -119.799213486463     steps=   71 RMS= 0.75654E-02 Markov E=    -120.839814387449     t=     3186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52691 E=    -120.993680696522     steps=   95 RMS= 0.73073E-02 Markov E=    -120.839814387449     t=     3187.0
guidesymopt> initial guidesym value for identity orientation=    -20.60981573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72506165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.72506165     iterations=     8 aa     -1.35861        -1.80077        0.388368E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50558438     iterations=    15 aa      1.97627        -2.13420       -0.703285    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.72506165     iterations=    20 aa     0.459338        0.760927        0.260530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57277317     iterations=     9 aa      1.03264       -0.738369       -0.820593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99896819     iterations=    12 aa      1.95569         1.87372         1.29112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.29417742     iterations=     6 aa     -1.74435         1.90606         1.54431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48429730     iterations=    13 aa     0.149467        -1.44080       -0.870406    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51358688     iterations=     8 aa      1.50283        0.725336E-01   -0.396370E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14330892     iterations=    13 aa    -0.971347         2.00110       -0.404871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99896819     iterations=    11 aa     0.636919        -2.24830       -0.683902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74740849     iterations=     8 aa     -2.08674         2.18476       -0.697893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99896819     iterations=    12 aa    -0.226668        0.944544        -1.28193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99896819     iterations=     7 aa     0.382197        -2.34296       -0.794350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99896819     iterations=    16 aa    -0.418058        -2.48240        -1.08032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79594164     iterations=    11 aa    -0.141302         1.87666         1.59960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64838251     iterations=    13 aa    -0.663771         2.70234        0.983099    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55430871     iterations=     7 aa     -1.42433        -1.78973        -1.25815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58942252     iterations=    11 aa     -1.73396        0.340857         2.03079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42240221     iterations=    13 aa      2.29341       -0.754595        0.846222    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.72506165     iterations=    13 aa     -1.59422        -1.59874       -0.108385    
guidesymopt> BEST orientation guidesym value     -21.72506165     for aa     0.4593375757        0.7609267665        0.2605304753     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9936807     RMS=    0.7307328583E-02
guidesymcheck> mean and sd:         0.3402269740        0.2673440193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5820886867        1.5820886867       -3.7109248432
guidesymcheck> mean and sd:         0.3498078266        0.2960049045 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4298719576        1.5770804070       -3.6483672911
       8        1.6962186888        1.7257595872       -3.6128770422
guidesymcheck> suggest replacing atom        8 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52692 E=     -119.0421148228 steps=   34 RMS= 0.67307E-02                               t=     3187.0
guidesymcheck> suggest replacing atom       56 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52693 E=     -119.8469893553 steps=   77 RMS= 0.40251E-02                               t=     3187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52694 E=    -120.510128073051     steps=   63 RMS= 0.72270E-02 Markov E=    -120.993680696522     t=     3187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52695 E=    -120.275643953886     steps=   76 RMS= 0.66294E-02 Markov E=    -120.993680696522     t=     3187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52696 E=    -118.988394382029     steps=   72 RMS= 0.68289E-02 Markov E=    -120.993680696522     t=     3187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52697 E=    -120.069873933078     steps=   90 RMS= 0.63088E-02 Markov E=    -120.993680696522     t=     3187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52698 E=    -120.994245615735     steps=   63 RMS= 0.49379E-02 Markov E=    -120.993680696522     t=     3187.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52699 E=    -120.109319018962     steps=   64 RMS= 0.51407E-02 Markov E=    -120.994245615735     t=     3187.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52700 E=    -119.966681576896     steps=  104 RMS= 0.56692E-02 Markov E=    -120.994245615735     t=     3187.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52701 E=    -119.013981318727     steps=  129 RMS= 0.74365E-02 Markov E=    -120.994245615735     t=     3187.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52702 E=    -120.267225041793     steps=   78 RMS= 0.70233E-02 Markov E=    -120.994245615735     t=     3187.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52703 E=    -120.221094523246     steps=  123 RMS= 0.64806E-02 Markov E=    -120.994245615735     t=     3187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52704 E=    -120.994123633859     steps=   58 RMS= 0.53691E-02 Markov E=    -120.994245615735     t=     3187.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52705 E=    -119.426601946465     steps=  102 RMS= 0.64396E-02 Markov E=    -120.994123633859     t=     3187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52706 E=    -120.993969234278     steps=   51 RMS= 0.66151E-02 Markov E=    -120.994123633859     t=     3187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52707 E=    -120.842566294127     steps=   69 RMS= 0.71395E-02 Markov E=    -120.993969234278     t=     3187.7
guidesymopt> initial guidesym value for identity orientation=    -20.53788333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01810179    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21226946     iterations=     8 aa     -1.63002         1.96848         1.52317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59289723     iterations=    15 aa     0.404155E-02    0.714032E-01   -0.490699    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.65978294     iterations=    14 aa     -2.31829         1.47781        -1.30359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01810179     iterations=    16 aa     0.900826       -0.215298        0.916936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49243429     iterations=     9 aa     0.207390       -0.990090        0.866605    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.65978294     iterations=    14 aa     -2.38367         1.24650        -1.25816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.21226946     iterations=    11 aa      1.46551       -0.965683         2.88008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05883459     iterations=    16 aa    -0.947989       -0.451391         1.99594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46548639     iterations=    13 aa     0.530921       -0.704776         2.19175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01810179     iterations=    13 aa     0.890478       -0.239754        0.864284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21226946     iterations=     8 aa     0.964983         1.82851        0.287210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95142207     iterations=     6 aa     -1.34107         1.55526       -0.346336E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79391611     iterations=    11 aa      1.56256        -1.22425        -1.80510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95142207     iterations=     8 aa     -2.06618        0.526967        0.708714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51493511     iterations=    14 aa    -0.299376       -0.240932        -2.27735    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.65978294     iterations=    21 aa    -0.783264        -2.13616        0.353046    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.65978294     iterations=    10 aa     -1.92586         2.28838        -1.40229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56348744     iterations=    15 aa     -2.21224        0.297065E-01    -2.18222    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.65978294     iterations=    11 aa     -2.46715        0.690520        -1.12169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75850807     iterations=     8 aa     -1.18314        0.413443         1.39360    
guidesymopt> BEST orientation guidesym value     -21.65978294     for aa     -2.467150144        0.6905196015        -1.121687148     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8425663     RMS=    0.7139509827E-02
guidesymcheck> mean and sd:         0.3363450025        0.2757502652 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3189233858        1.3189233858       -3.6252918310
      56        1.4027882816        1.4027882816       -3.6832636411
guidesymcheck> suggest replacing atom       56 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52708 E=     -119.5647553543 steps=   41 RMS= 0.75969E-02                               t=     3187.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52709 E=     -119.0527142875 steps=   37 RMS= 0.70674E-02                               t=     3187.8
guidesymcheck> mean and sd:         0.3467753174        0.2684848712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.2755155928        1.2852502195       -3.6360759291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52710 E=    -119.897250281322     steps=  155 RMS= 0.55953E-02 Markov E=    -120.842566294127     t=     3187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52711 E=    -118.415278145442     steps=   72 RMS= 0.77647E-02 Markov E=    -120.842566294127     t=     3187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52712 E=    -119.210891412950     steps=  100 RMS= 0.66277E-02 Markov E=    -120.842566294127     t=     3188.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52713 E=    -120.152079390115     steps=   90 RMS= 0.72865E-02 Markov E=    -120.842566294127     t=     3188.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52714 E=    -120.185531201231     steps=  123 RMS= 0.67517E-02 Markov E=    -120.842566294127     t=     3188.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.38740864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94347725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96242549     iterations=    13 aa     -1.29557        -2.09717        -1.34061    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29761333     iterations=    14 aa     0.589556        -2.36686        0.946407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36294205     iterations=     9 aa      1.69471        -2.27223       -0.664921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60403377     iterations=    13 aa     0.769746        -2.03552        -1.19872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56107451     iterations=    11 aa     0.809225        0.848643        0.387317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40585219     iterations=    14 aa     0.229999E-01   -0.997923        0.523427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70032281     iterations=     8 aa     -1.84407        0.264595        -1.00288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94347725     iterations=    23 aa     0.471726       -0.769904       -0.234605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53367837     iterations=     7 aa    -0.969505E-01     1.74921        0.883986    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29761333     iterations=     8 aa      1.57428        -2.13320         1.24260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53367837     iterations=    12 aa      1.94097       -0.464555E-01    -1.52802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34165507     iterations=    11 aa     0.174475       -0.642220         1.76048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53367837     iterations=    17 aa     -1.01107         1.67285         1.55820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57336695     iterations=     9 aa      1.77603       -0.862781         1.36455    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29761333     iterations=    20 aa     0.787237        0.471345       -0.639696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52515890     iterations=     8 aa      1.31862        -2.62281        0.689105    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29761333     iterations=     9 aa     0.309280        0.863859        0.639673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62786754     iterations=     9 aa    -0.147347        -1.93908        0.275865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60403377     iterations=    15 aa     0.970009         2.27724         1.65090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97204708     iterations=    15 aa    -0.559837        0.684275       -0.420072    
guidesymopt> BEST orientation guidesym value     -21.29761333     for aa     0.7872371907        0.4713447909       -0.6396955538     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1855312     RMS=    0.6751682178E-02
guidesymcheck> mean and sd:         0.4109967634        0.3881887874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.0943404158        2.0943404158       -3.6964655614
guidesymcheck> mean and sd:         0.4157574555        0.3931859212 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6713493001        3.7656897159       -3.6964655614
      56        1.7472884548        1.8729530451       -3.7568184417
guidesymcheck> suggest replacing atom       56 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52715 E=     -119.2015919118 steps=   81 RMS= 0.61744E-02                               t=     3188.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52716 E=     -120.1557985404 steps=   68 RMS= 0.58968E-02                               t=     3188.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52717 E=    -119.615027464839     steps=  183 RMS= 0.65699E-02 Markov E=    -120.185531201231     t=     3188.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52718 E=    -118.752853688632     steps=  105 RMS= 0.58846E-02 Markov E=    -120.185531201231     t=     3188.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52719 E=    -120.185281244616     steps=   70 RMS= 0.70427E-02 Markov E=    -120.185531201231     t=     3188.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52720 E=    -119.838069937061     steps=  111 RMS= 0.79759E-02 Markov E=    -120.185281244616     t=     3188.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52721 E=    -119.600877963961     steps=   86 RMS= 0.71829E-02 Markov E=    -120.185281244616     t=     3188.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52722 E=    -118.479235119644     steps=  127 RMS= 0.70519E-02 Markov E=    -120.185281244616     t=     3188.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52723 E=    -120.255365241579     steps=   90 RMS= 0.75885E-02 Markov E=    -120.185281244616     t=     3188.7
guidesymopt> initial guidesym value for identity orientation=    -20.60911767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54034933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.15432048     iterations=    11 aa     -1.39331         1.45970        0.775507E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56440267     iterations=     6 aa     -2.42583         1.00624         1.62119    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46635738     iterations=     9 aa     -1.24655        -1.85934         1.49142    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64021255     iterations=    10 aa     0.473181E-01    0.366815E-01    -1.88488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66947374     iterations=    14 aa    -0.312237       -0.331902         2.85712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15432048     iterations=     9 aa     0.555016       -0.984968       -0.335274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65159819     iterations=    14 aa      1.59671        -1.06222       -0.422272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62708200     iterations=     8 aa     -1.98766       -0.825386        -1.01912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74060249     iterations=     7 aa    -0.631514         1.28817        0.511455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15432048     iterations=    13 aa     -1.57162         1.27720        0.237583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51443671     iterations=     9 aa     0.567357        0.944560         2.08667    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62708200     iterations=    19 aa    -0.389164        -1.95964        0.208091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.29887856     iterations=    16 aa     0.154177         2.16912        0.792834    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83394243     iterations=    12 aa     -2.33770        -1.17088        -1.65943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.15432048     iterations=    13 aa     0.457350         2.16773        -1.10129    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.54034933     iterations=     7 aa     -2.29038       -0.429507       -0.709312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83394243     iterations=    14 aa      2.42957        0.633839         1.57279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29887856     iterations=     7 aa     0.917084        -1.15143         2.45093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63818351     iterations=     7 aa     0.812559       -0.590173         2.78094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15432048     iterations=    18 aa      1.26250       -0.591623E-02     1.52500    
guidesymopt> BEST orientation guidesym value     -21.54034933     for aa      1.073677078       -0.2380234988        -1.968480176     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2553652     RMS=    0.7588524259E-02
guidesymcheck> mean and sd:         0.3784809973        0.3057329949 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4858069932        1.4858069932       -3.0000614676
guidesymcheck> mean and sd:         0.4143477124        0.3892379493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.9713129031        2.5677582867       -3.2630023870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52724 E=    -120.842918688748     steps=   90 RMS= 0.71555E-02 Markov E=    -120.255365241579     t=     3188.8
guidesymopt> initial guidesym value for identity orientation=    -20.60560024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65145307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61273512     iterations=     7 aa     -1.18635         1.63027         1.65532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80232337     iterations=     7 aa     0.536813        -1.92603         1.99273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62273434     iterations=    16 aa     -1.88829         1.99729        0.955912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13458707     iterations=    10 aa     0.731218         2.15570        -1.23473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13458707     iterations=    15 aa     -1.04644         1.73032       -0.208141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45342769     iterations=    12 aa      1.13007        0.133753        0.323806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85551152     iterations=    10 aa    -0.524453         1.00652        0.121395    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68405685     iterations=    19 aa     0.422005        -2.03236        0.670188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63572713     iterations=    11 aa     0.325517E-01    0.469763         2.01121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80232337     iterations=     9 aa    -0.680556        -1.49367         1.01216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63572713     iterations=    10 aa     0.223037        -2.92976        0.539181    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16493973     iterations=    23 aa     0.129264         1.00007        -1.98353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78364612     iterations=     6 aa      1.34980        -1.28234        0.967561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13458707     iterations=     8 aa     -1.79522        0.982179        0.457651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61423362     iterations=    20 aa      1.86464        0.536048        0.789409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13458707     iterations=    22 aa     -2.24576       -0.452508         1.26210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78364612     iterations=    15 aa      1.37940        -1.26004        0.994410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16493973     iterations=     7 aa     0.661756         1.03695        -2.75938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26344450     iterations=    16 aa     0.840230        -1.15967         2.36392    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.65145307     iterations=    12 aa     -1.06874        -1.97033        0.228646    
guidesymopt> BEST orientation guidesym value     -21.65145307     for aa     -1.068738130        -1.970326356        0.2286464377     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8429187     RMS=    0.7155545049E-02
guidesymcheck> mean and sd:         0.3826695774        0.3349120025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5604307888        1.5604307888       -3.6931165906
guidesymcheck> mean and sd:         0.3736797338        0.3146327055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5241238844        1.6688297284       -3.1534839095
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52725 E=    -120.279433662359     steps=   73 RMS= 0.58391E-02 Markov E=    -120.842918688748     t=     3188.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52726 E=    -119.888342841954     steps=   97 RMS= 0.78436E-02 Markov E=    -120.842918688748     t=     3188.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52727 E=    -119.368540598883     steps=   82 RMS= 0.59241E-02 Markov E=    -120.842918688748     t=     3189.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52728 E=    -118.957779200553     steps=  140 RMS= 0.60746E-02 Markov E=    -120.842918688748     t=     3189.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52729 E=    -120.283159253601     steps=  127 RMS= 0.54325E-02 Markov E=    -120.842918688748     t=     3189.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52730 E=    -119.167993260021     steps=   94 RMS= 0.73181E-02 Markov E=    -120.842918688748     t=     3189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52731 E=    -120.340133055986     steps=   86 RMS= 0.79717E-02 Markov E=    -120.842918688748     t=     3189.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52732 E=    -120.843926420494     steps=   80 RMS= 0.67828E-02 Markov E=    -120.842918688748     t=     3189.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52733 E=    -119.995008055252     steps=   86 RMS= 0.79511E-02 Markov E=    -120.843926420494     t=     3189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52734 E=    -119.021095078875     steps=  120 RMS= 0.78068E-02 Markov E=    -120.843926420494     t=     3189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52735 E=    -120.602761507793     steps=   86 RMS= 0.73099E-02 Markov E=    -120.843926420494     t=     3189.5
guidesymopt> initial guidesym value for identity orientation=    -20.32301393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95840526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37400139     iterations=    12 aa    -0.662735        0.998515         1.50646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22968561     iterations=    12 aa     -1.49071        -1.70093        0.285061E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55229688     iterations=    14 aa     -1.35313       -0.379411        -2.74616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45878162     iterations=    12 aa    -0.125045         2.07811        -1.21961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43875656     iterations=    12 aa      1.85270        -1.27481        -1.22682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38246659     iterations=     6 aa     0.287812E-01    0.886807E-01    -2.20711    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58811155     iterations=    10 aa     -1.68683        0.407915        -1.46427    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22968561     iterations=    12 aa    -0.501365E-01    0.973501         1.48221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95840526     iterations=    14 aa     -2.34875        -1.26967         1.28430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19484189     iterations=    16 aa     -2.85040       -0.364444        0.397522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60828599     iterations=    13 aa    -0.281206        0.149248        0.220854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40685898     iterations=    17 aa     -1.04752       -0.364996        0.785098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31400339     iterations=    14 aa      1.91151        -2.27688        -1.10954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16908825     iterations=    10 aa     -1.61677        0.846871         1.67259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58811155     iterations=     6 aa      1.52923        0.582600       -0.531249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69629081     iterations=    17 aa     0.360413        -1.19723         1.85100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31400339     iterations=    10 aa      1.94387         1.45581       -0.912282E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60828599     iterations=     9 aa      1.99499        -2.00480       -0.849236E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30256525     iterations=     6 aa      1.57710       -0.529186        -1.04420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16908825     iterations=    10 aa     -2.01494        0.341932         2.07763    
guidesymopt> BEST orientation guidesym value     -21.22968561     for aa    -0.5013650603E-01    0.9735008473         1.482205814     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6027615     RMS=    0.7309855532E-02
guidesymcheck> mean and sd:         0.3845961409        0.3430099692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8393789190        1.8393789190       -3.6153104923
guidesymcheck> mean and sd:         0.4091476284        0.3688829822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.0255819064        2.2561537590       -3.8310604544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52736 E=    -120.653881296473     steps=   65 RMS= 0.68801E-02 Markov E=    -120.602761507793     t=     3189.6
guidesymopt> initial guidesym value for identity orientation=    -20.36879691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12400941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41914997     iterations=    11 aa    -0.706229         1.72705         1.11468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79534992     iterations=     7 aa     -1.18757        0.467220E-01    -1.52445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79534992     iterations=    14 aa     0.404536        -1.21068         1.92021    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23144112     iterations=    11 aa     -1.63992        -1.55807       -0.541811E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29349694     iterations=     9 aa     0.250041       -0.781963         1.38251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42020309     iterations=    17 aa    -0.851770E-01   -0.605287E-02     1.64119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84259287     iterations=    20 aa     0.398873        -2.33968       -0.764654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43171367     iterations=    12 aa      1.15822       -0.671119         1.11994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84259287     iterations=    14 aa    -0.972615       -0.920269E-01     1.40312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24891660     iterations=     6 aa      1.27893        -1.23139         1.20292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53089200     iterations=    14 aa     -1.69974        0.864025        -1.73187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53089200     iterations=    11 aa      1.59034        -1.24460        -1.99414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47538779     iterations=     8 aa      1.74574        -1.22377       -0.593764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41914997     iterations=    15 aa     -1.23447       -0.832092       -0.972307    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23144112     iterations=    13 aa     0.776416        0.439805       -0.551571    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23144112     iterations=    18 aa      1.73256        -2.13252         1.28305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60704266     iterations=     9 aa     0.214180         1.09262        -1.51526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41914997     iterations=    10 aa     -2.04953         1.05070         1.96273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36312619     iterations=     8 aa     -1.59419       -0.451503E-01   -0.479942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60151663     iterations=     9 aa      2.55811        -1.14017        0.976415E-01
guidesymopt> BEST orientation guidesym value     -21.23144112     for aa     0.7764164801        0.4398047584       -0.5515708383     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6538813     RMS=    0.6880060004E-02
guidesymcheck> mean and sd:         0.3994996791        0.3418979346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5274292238        1.5274292238       -3.4747121408
guidesymcheck> mean and sd:         0.4300032185        0.3906678358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9197677419        2.1112914632       -3.7946994706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52737 E=    -120.397894240491     steps=  112 RMS= 0.72496E-02 Markov E=    -120.653881296473     t=     3189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52738 E=    -119.819647622697     steps=   96 RMS= 0.71298E-02 Markov E=    -120.653881296473     t=     3189.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52739 E=    -120.150177285325     steps=   59 RMS= 0.74957E-02 Markov E=    -120.653881296473     t=     3189.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52740 E=    -120.375883141668     steps=   98 RMS= 0.78162E-02 Markov E=    -120.653881296473     t=     3189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52741 E=    -120.653968785213     steps=  129 RMS= 0.63069E-02 Markov E=    -120.653881296473     t=     3189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52742 E=    -119.554460015094     steps=   73 RMS= 0.72235E-02 Markov E=    -120.653968785213     t=     3189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52743 E=    -120.080846394334     steps=  138 RMS= 0.70510E-02 Markov E=    -120.653968785213     t=     3190.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52744 E=    -118.739030282852     steps=  115 RMS= 0.78216E-02 Markov E=    -120.653968785213     t=     3190.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52745 E=    -120.274605491097     steps=   64 RMS= 0.73512E-02 Markov E=    -120.653968785213     t=     3190.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52746 E=    -119.880801266376     steps=  114 RMS= 0.73905E-02 Markov E=    -120.653968785213     t=     3190.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52747 E=    -120.629124049024     steps=   91 RMS= 0.69419E-02 Markov E=    -120.653968785213     t=     3190.2
guidesymopt> initial guidesym value for identity orientation=    -20.28351545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05639040    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05943650     iterations=    24 aa     -1.69034        -1.48085       -0.799225E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06075512     iterations=     6 aa      1.35424        0.969189       -0.723710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10901129     iterations=     8 aa     0.653534        -1.11265        -1.75469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13131833     iterations=     9 aa     -1.79379         1.40569         2.11177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59827527     iterations=    13 aa      1.75634        -2.26316        -1.74487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05639040     iterations=     8 aa     0.668759       -0.683539       -0.125918E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69332977     iterations=    16 aa    -0.723421        0.536933        0.509282E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05943650     iterations=    11 aa     -2.28458         1.36394        -1.24166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59827527     iterations=    11 aa      2.21944        -1.04700        -1.47152    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05943650     iterations=    13 aa     0.899004        0.254766       -0.962236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41141510     iterations=    12 aa      2.06075        -1.85383        0.536483E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38036971     iterations=    11 aa    -0.492418E-01    0.133291        0.131257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59827527     iterations=    10 aa      2.11911        0.338032       -0.863823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06607207     iterations=     7 aa      2.91772       -0.585399       -0.387357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20145057     iterations=    10 aa     0.177152         1.76362        0.129074    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05943650     iterations=    15 aa     0.456550        -2.41548        0.969984    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05943650     iterations=    11 aa     0.851987        0.345716       -0.759658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34660418     iterations=     7 aa      1.68587        0.546092         2.46172    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05943650     iterations=     9 aa      1.02626       -0.181047        -1.78745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31326266     iterations=    17 aa     0.523892        -1.02359         1.42821    
guidesymopt> BEST orientation guidesym value     -21.05943650     for aa     0.8519874739        0.3457157480       -0.7596579845     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6291240     RMS=    0.6941889913E-02
guidesymcheck> mean and sd:         0.4471775264        0.3665637001 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4531656219        0.3640199646 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52748 E=    -120.234188862888     steps=   83 RMS= 0.69134E-02 Markov E=    -120.629124049024     t=     3190.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52749 E=    -120.628041996444     steps=   52 RMS= 0.76604E-02 Markov E=    -120.629124049024     t=     3190.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52750 E=    -119.528854291336     steps=  115 RMS= 0.62687E-02 Markov E=    -120.628041996444     t=     3190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52751 E=    -120.244390794627     steps=   60 RMS= 0.77054E-02 Markov E=    -120.628041996444     t=     3190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52752 E=    -120.628753405227     steps=   73 RMS= 0.77101E-02 Markov E=    -120.628041996444     t=     3190.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52753 E=    -120.628547167943     steps=   82 RMS= 0.69716E-02 Markov E=    -120.628753405227     t=     3190.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52754 E=    -120.945613621479     steps=  103 RMS= 0.75818E-02 Markov E=    -120.628547167943     t=     3190.6
guidesymopt> initial guidesym value for identity orientation=    -20.14920839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87035290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13093725     iterations=    14 aa      2.01700       -0.239057        -2.27905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35840245     iterations=    11 aa     0.265773       -0.461605        0.484766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26003924     iterations=    10 aa    -0.407165        -1.47649        -1.23834    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15839359     iterations=     9 aa      1.74646        0.372067E-01    -1.12415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17004989     iterations=     9 aa     0.776031         1.36007        0.677930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83979590     iterations=    13 aa    -0.385271E-01    -2.36831        -1.07916    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01289565     iterations=    10 aa     0.394004       -0.829571       -0.506033    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83979590     iterations=    11 aa    -0.507364        0.901450       -0.829551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83979590     iterations=    28 aa     0.365672         1.23900        -2.24269    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14447720     iterations=    10 aa    -0.497835         1.06950         2.24029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16263816     iterations=     9 aa      1.73349        0.948594         1.21167    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14447720     iterations=    10 aa      1.00565        0.329267E-01    -1.37433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17018914     iterations=    12 aa     0.905393        -1.84870        0.420127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01289565     iterations=     9 aa      1.03892        0.710360E-01     1.70286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83979590     iterations=    16 aa     -1.07068       -0.596401E-01     1.20015    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14447720     iterations=    16 aa     -1.73259        -1.39234       -0.110504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16263816     iterations=     7 aa      1.83541        0.169414        0.661859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17247292     iterations=    10 aa     -2.28817        0.769909       -0.476884E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30803108     iterations=    11 aa    -0.150951       -0.987891       -0.608430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01289565     iterations=    13 aa     0.303912       -0.877786       -0.710256    
guidesymopt> BEST orientation guidesym value     -21.14447720     for aa      1.005652041        0.3292670715E-01    -1.374325097     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9456136     RMS=    0.7581756028E-02
guidesymcheck> mean and sd:         0.4574263008        0.3836697275 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6359032339        1.6359032339       -3.3136435244
      38        1.9996675766        1.9996675766       -3.5945720896
guidesymcheck> suggest replacing atom       38 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52755 E=     -120.0016892686 steps=   66 RMS= 0.70214E-02                               t=     3190.6
guidesymcheck> suggest replacing atom       25 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52756 E=     -119.6343130303 steps=   80 RMS= 0.79744E-02                               t=     3190.7
guidesymcheck> mean and sd:         0.4316236310        0.3341975314 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6585274435        1.9567490834       -2.4408203637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52757 E=    -119.438920271665     steps=   80 RMS= 0.76954E-02 Markov E=    -120.945613621479     t=     3190.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52758 E=    -120.944208239638     steps=   57 RMS= 0.62168E-02 Markov E=    -120.945613621479     t=     3190.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52759 E=    -120.091704981295     steps=  132 RMS= 0.75398E-02 Markov E=    -120.944208239638     t=     3190.8
guidesymopt> initial guidesym value for identity orientation=    -20.28820295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89426175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51519612     iterations=    15 aa     0.920430       -0.453825         1.88053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71330399     iterations=    13 aa     -1.99778         1.70462        0.394179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72122169     iterations=    17 aa     0.151727         1.02400        -1.27527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71330399     iterations=     7 aa     -2.85429       -0.985308        0.882203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64418866     iterations=     8 aa     0.990674       -0.481675       -0.764863E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29676703     iterations=    14 aa     0.450995        0.820844        0.362828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90748314     iterations=     9 aa     0.789068        0.507230         2.41017    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29676703     iterations=     9 aa     -1.62217         2.63197        -1.47401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68377526     iterations=     9 aa     -2.89379        0.791499       -0.304696    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29676703     iterations=    11 aa    -0.486630E-01     1.01602         1.37459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74098803     iterations=    13 aa      1.03670        0.980869        -2.33497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74098803     iterations=    24 aa    -0.267578         1.05114       -0.490939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48996903     iterations=     7 aa     -1.08827        0.618205        -1.39326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80979312     iterations=    34 aa     -1.00186       -0.426448       -0.974138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63167896     iterations=    21 aa    -0.664093        -1.54558        -2.25605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58124346     iterations=    12 aa     -1.13144       -0.962181        -1.29517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68377526     iterations=    11 aa     0.164270        0.172967        0.130926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90748314     iterations=    11 aa     -2.49261        0.242129        0.530766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64418866     iterations=    16 aa     -1.14742         1.78444       -0.724075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64122018     iterations=    13 aa      1.60857        0.233093       -0.395235    
guidesymopt> BEST orientation guidesym value     -21.29676703     for aa     0.4509952148        0.8208435433        0.3628280121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0917050     RMS=    0.7539839661E-02
guidesymcheck> mean and sd:         0.4312518861        0.3846573547 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8742737062        1.8742737062       -3.4765163908
guidesymcheck> mean and sd:         0.4189022619        0.3549230611 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5594605900        1.9136131584       -3.5587868805
      56        1.7395416691        2.4785440318       -3.6705302692
guidesymcheck> suggest replacing atom       56 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52760 E=     -119.0152554071 steps=   49 RMS= 0.68965E-02                               t=     3190.9
guidesymcheck> suggest replacing atom        7 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52761 E=     -119.5382462682 steps=  131 RMS= 0.67843E-02                               t=     3191.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52762 E=    -119.892427702652     steps=  115 RMS= 0.63825E-02 Markov E=    -120.091704981295     t=     3191.0
guidesymopt> initial guidesym value for identity orientation=    -20.01608445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50228100    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50228100     iterations=     9 aa     0.755848       -0.465378        0.709857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45262658     iterations=    25 aa    -0.701174       -0.743773        0.185818E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45262658     iterations=    11 aa      2.23401        -1.18090        -1.36191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31798622     iterations=     8 aa      2.07327       -0.998537         1.84929    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75505179     iterations=    11 aa     -1.48858        -1.67792       -0.929804E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31798622     iterations=    11 aa      1.35297        -1.51742         1.41367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08955271     iterations=     7 aa     0.561820        0.154184        -3.06689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18272738     iterations=    12 aa     0.116488        0.226239         1.19936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18373573     iterations=    13 aa      1.12247       -0.619300        0.200220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28501093     iterations=     6 aa     0.519401       -0.828152        -2.99469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15134834     iterations=    12 aa      1.41161         2.64774        0.637733E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28810476     iterations=     8 aa     -1.63076         1.62564        0.751981    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75505179     iterations=    13 aa     -2.42005       -0.979532E-01   -0.909776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50228100     iterations=    13 aa     -2.51327       -0.433250         1.05393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84801967     iterations=     9 aa     -1.89319        -2.09917        0.777210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65347002     iterations=     9 aa      1.08576       -0.640010        -2.28619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31798622     iterations=    14 aa     -1.82393       -0.733457        -1.24178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25680426     iterations=    13 aa    -0.565577        0.894817       -0.661109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46118288     iterations=    10 aa     -1.53782         2.21148         1.45283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28018368     iterations=     9 aa    -0.570277         1.29398         1.88316    
guidesymopt> BEST orientation guidesym value     -20.75505179     for aa     -2.420052754       -0.9795315567E-01   -0.9097757615     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8924277     RMS=    0.6382490885E-02
guidesymcheck> mean and sd:         0.4763136373        0.3816549382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7297257971        1.7297257971       -3.6601215144
guidesymcheck> mean and sd:         0.4569325885        0.3536659044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5731871367        3.0965500266       -3.5481633092
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52763 E=    -119.645924182425     steps=  124 RMS= 0.73281E-02 Markov E=    -119.892427702652     t=     3191.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52764 E=    -120.060088176917     steps=   71 RMS= 0.65178E-02 Markov E=    -119.892427702652     t=     3191.2
guidesymopt> initial guidesym value for identity orientation=    -20.07584935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47086208    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47086208     iterations=     8 aa     0.899064        0.453188        -1.50582    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18583308     iterations=    12 aa    -0.985638        -2.48935         1.61333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28783449     iterations=     8 aa     -1.67612       -0.829715E-01   -0.653448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25246852     iterations=    14 aa     -2.84598       -0.569237       -0.137323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39140093     iterations=     9 aa     -1.03107       -0.147540         2.49799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78356358     iterations=    12 aa      1.39106       -0.188665       -0.491420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15498629     iterations=     6 aa    -0.513868         1.42009        -1.85232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17624406     iterations=    12 aa      2.11340       -0.871305         1.67382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31681451     iterations=    10 aa    -0.945675       -0.468374        -1.45631    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92768849     iterations=    15 aa     0.186201        0.902440        0.833625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21398546     iterations=    10 aa      2.78012         1.55474        0.538253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25246852     iterations=     9 aa     0.880545E-01    0.259377         1.32587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20294249     iterations=    10 aa     0.410897         2.00206         2.09498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25888738     iterations=     9 aa      2.97502       -0.297907        -1.50613    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92768849     iterations=     9 aa     0.468367        0.761547        0.186173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36755953     iterations=    11 aa    -0.958956        0.412812        -2.65601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03841708     iterations=    23 aa     0.854864        -2.53802        -1.88805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29555909     iterations=    10 aa    -0.623293       -0.388021         2.19456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18583308     iterations=    12 aa     -1.13146         1.83761       -0.794391    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11432752     iterations=     7 aa     0.434655       -0.286412        0.680661    
guidesymopt> BEST orientation guidesym value     -20.92768849     for aa     0.4683673811        0.7615472594        0.1861729329     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0600882     RMS=    0.6517811147E-02
guidesymcheck> mean and sd:         0.4368029283        0.3476890187 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5117021593        1.5117021593       -3.3651662664
guidesymcheck> mean and sd:         0.4389235248        0.3625052118 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52765 E=    -119.231009043302     steps=  100 RMS= 0.61233E-02 Markov E=    -120.060088176917     t=     3191.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52766 E=    -120.044843528650     steps=   61 RMS= 0.72380E-02 Markov E=    -120.060088176917     t=     3191.3
guidesymopt> initial guidesym value for identity orientation=    -20.21665319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00961688    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25714614     iterations=     8 aa      1.08229         1.33826         1.43738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26343288     iterations=     8 aa      2.21794        0.252046        0.870549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32018815     iterations=    10 aa      2.26443         1.02985        -1.97624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53634051     iterations=     7 aa     0.447658        0.700061        -1.84696    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00961688     iterations=    20 aa      1.10463       -0.390156        -2.32241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31117791     iterations=     7 aa     0.233865E-01    -1.33886        -2.07654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31162631     iterations=    10 aa      2.35412         1.29316         1.36237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53634051     iterations=    23 aa      2.73655        0.138748        0.955225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44955555     iterations=    11 aa      1.30388        -1.37542        -1.99347    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00961688     iterations=    19 aa     -2.45269         1.00616        -1.23719    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40279687     iterations=    16 aa      1.07508         2.97425        0.915004    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34024553     iterations=     8 aa     -2.18461        -1.88958        0.848675E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00961688     iterations=    26 aa    -0.991190        -2.02124        0.198889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28321164     iterations=     9 aa     0.602196        0.221552       -0.184388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47246723     iterations=    11 aa      2.30714       -0.227443        -1.09723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29028414     iterations=    11 aa     -1.91818        -1.38099        -1.36206    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00961688     iterations=    14 aa     -2.48834        0.543579        -1.11780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22182555     iterations=     9 aa     -1.13786       -0.672343         1.13547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48505468     iterations=    13 aa      2.07942         1.28115       -0.450141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36592802     iterations=    16 aa     -1.57400        -2.02180         1.90341    
guidesymopt> BEST orientation guidesym value     -21.00961688     for aa    -0.9911903115        -2.021243301        0.1988892334     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0448435     RMS=    0.7237965571E-02
guidesymcheck> mean and sd:         0.4371488932        0.3673607405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5517092356        1.5517092356       -3.4614120807
guidesymcheck> mean and sd:         0.4290788573        0.3473367847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52767 E=    -120.010600046786     steps=   89 RMS= 0.67448E-02 Markov E=    -120.044843528650     t=     3191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52768 E=    -119.588420803046     steps=   72 RMS= 0.63825E-02 Markov E=    -120.044843528650     t=     3191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52769 E=    -120.058259826478     steps=   70 RMS= 0.72771E-02 Markov E=    -120.044843528650     t=     3191.5
guidesymopt> initial guidesym value for identity orientation=    -20.17177090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31331203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10180294     iterations=    15 aa    -0.528918         2.27942         1.60914    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90422868     iterations=    13 aa    -0.117738        0.995366         1.37715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18093718     iterations=     8 aa      1.81615       -0.540432       -0.305704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21488603     iterations=    14 aa     0.917976        0.383318        0.397736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50706302     iterations=    10 aa     -1.30947         2.24815        0.884417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19391202     iterations=     9 aa      2.13325         1.20972         1.89029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16638254     iterations=     8 aa     0.921831        -1.51068        -1.51688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26218367     iterations=     8 aa     0.615881        0.221296       -0.199041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18093718     iterations=    17 aa    -0.995867       -0.985465         1.44102    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90422868     iterations=    12 aa     0.843729        0.435269       -0.865057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31335703     iterations=     8 aa     0.373942       -0.103635        -2.66912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16638254     iterations=    10 aa      1.53930        0.173818        0.233777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10180294     iterations=     8 aa    -0.825446         2.28765         1.71368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46393753     iterations=     9 aa     -1.25159         1.80655        -2.03581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22748472     iterations=    15 aa     -2.67216       -0.694153         1.63172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21088450     iterations=    20 aa     -1.30755        0.882041         1.57903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25157706     iterations=    11 aa      1.11978         1.72083        -1.40935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34245193     iterations=     7 aa     -1.85447        -1.68281         1.23175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51317387     iterations=    10 aa    -0.767310         1.27694         1.97733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61546215     iterations=     7 aa     0.572051E-01    0.758250       -0.951997    
guidesymopt> BEST orientation guidesym value     -20.90422868     for aa     0.8437290554        0.4352690133       -0.8650565142     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0582598     RMS=    0.7277070392E-02
guidesymcheck> mean and sd:         0.4619731442        0.3773566211 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4740014395        0.3979319035 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52770 E=    -120.069430657150     steps=   63 RMS= 0.61616E-02 Markov E=    -120.058259826478     t=     3191.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.13289017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31278412    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39798767     iterations=    10 aa     0.623248        0.624751        -2.85422    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46932615     iterations=    17 aa      1.72281         1.67658       -0.281628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15058701     iterations=    10 aa      1.48325       -0.498554       -0.439522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31075262     iterations=    12 aa     0.183303       -0.913500        0.974903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46932615     iterations=    13 aa     0.113737       -0.800438         1.21655    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89140316     iterations=    16 aa      1.03687        0.901804E-01    -1.57260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21166449     iterations=    22 aa     0.789851         1.02703        -2.36028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44699234     iterations=     8 aa     0.882787         1.26034        0.710418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25930757     iterations=    19 aa    -0.690466        0.800368       -0.438800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51303513     iterations=     9 aa    -0.235742        -1.97885        0.671776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02921416     iterations=    13 aa      1.54410         1.47412         1.55346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31278412     iterations=    20 aa     -3.02105        0.195011       -0.151729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39798767     iterations=    11 aa      2.51881         1.44209        0.879024    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25930757     iterations=     9 aa     -1.03989       -0.955965         2.39163    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25930757     iterations=     7 aa      2.05110       -0.548302        0.426980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56841020     iterations=    12 aa      1.09601        0.227511         1.98177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46932615     iterations=    12 aa      1.82473         1.57753       -0.336027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24719450     iterations=     9 aa     0.488204        0.364769        -1.02138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11688292     iterations=     7 aa      1.76309        -1.77826        -1.95426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02633370     iterations=    13 aa    -0.300099       -0.921904        -2.93119    
guidesymopt> BEST orientation guidesym value     -20.89140316     for aa      1.036871576        0.9018035586E-01    -1.572598044     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0694307     RMS=    0.6161642365E-02
guidesymcheck> mean and sd:         0.4604294756        0.3716066866 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4795413772        0.4033588371 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52771 E=    -119.978287513105     steps=  106 RMS= 0.61733E-02 Markov E=    -120.069430657150     t=     3191.6
guidesymopt> initial guidesym value for identity orientation=    -19.93777058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46727698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16412851     iterations=    17 aa      1.66986       -0.707556         1.58448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16972823     iterations=    10 aa      1.68829       -0.103147       -0.310958    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46727698     iterations=    11 aa    -0.961012        0.467690        -2.55242    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87492149     iterations=     9 aa     -1.05064        0.862719         2.77473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09925053     iterations=    11 aa      1.28597         1.42352       -0.696591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47177345     iterations=     9 aa     -1.25795        0.153698        -1.74152    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87492149     iterations=    14 aa      1.86172        -1.96461         1.30992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27630003     iterations=    11 aa    -0.635271         1.85385       -0.838306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24781738     iterations=    13 aa      2.35815         1.38624        0.803136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34598294     iterations=    13 aa     -1.67588        -1.03706        -1.02408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52100101     iterations=     9 aa    -0.587622        0.809843       -0.524383E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46727698     iterations=    10 aa    -0.497310       -0.599155       -0.707893E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16717630     iterations=     8 aa      1.21479        -1.58645        -1.14447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07325762     iterations=     8 aa      1.48723        0.213967E-01     2.53010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12659425     iterations=    20 aa    -0.887038         1.08286         1.07064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87611719     iterations=     9 aa     -1.83637        0.436681        -1.65502    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87492149     iterations=    34 aa     -1.90873        0.337029         3.50329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07325762     iterations=     8 aa     -1.43659         1.62123        0.704440    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34598294     iterations=    12 aa      1.58125        0.225570        -1.92044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46727698     iterations=    14 aa    -0.375084       -0.685575        0.293871    
guidesymopt> BEST orientation guidesym value     -20.87492149     for aa      1.861715889        -1.964609848         1.309922304     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9782875     RMS=    0.6173275711E-02
guidesymcheck> mean and sd:         0.4343713968        0.3275470193 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583477299        0.3917642201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0821334689        2.5371672583       -3.6022858135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52772 E=    -119.042468440764     steps=   96 RMS= 0.71040E-02 Markov E=    -119.978287513105     t=     3191.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52773 E=    -119.984864565925     steps=  109 RMS= 0.63001E-02 Markov E=    -119.978287513105     t=     3191.8
guidesymopt> initial guidesym value for identity orientation=    -20.05678469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57138744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33436606     iterations=     6 aa     0.386323         1.67313         1.45603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42963702     iterations=    14 aa      2.47547        0.383417        0.850925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47687545     iterations=    14 aa      2.54713        0.400532         1.02075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34166437     iterations=     7 aa     -1.60446        0.609226        0.716513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34166437     iterations=     9 aa     -1.89188       -0.679850         1.69428    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73404688     iterations=    14 aa    -0.868201        0.967844         2.51282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40802890     iterations=    15 aa    -0.663119       -0.453842         2.25301    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73404688     iterations=    17 aa     0.457254        0.828356        0.295493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34166437     iterations=    11 aa     -1.47893        -1.44994        -2.27425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19357550     iterations=     9 aa      1.91146        0.627919        -2.06868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57138744     iterations=    18 aa      1.01275       -0.694517         2.99048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40802890     iterations=    13 aa    -0.669398       -0.421711         2.18145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19357550     iterations=     8 aa     0.878587         1.38143        -1.10997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34616975     iterations=    13 aa     -1.83252         2.50000       -0.349025    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73404688     iterations=    10 aa    -0.978022        0.933564         2.64108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19357550     iterations=    10 aa      1.58274       -0.883061         1.38252    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73404688     iterations=    25 aa     -1.86830         2.35432        -1.48888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00268673     iterations=     9 aa     -1.45067         1.59578        0.747842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51636753     iterations=     5 aa     -1.16714       -0.181600        -1.25855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94660526     iterations=    16 aa     -1.62014       -0.857181        -2.23896    
guidesymopt> BEST orientation guidesym value     -20.73404688     for aa     -1.868297464         2.354321063        -1.488884334     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9848646     RMS=    0.6300098538E-02
guidesymcheck> mean and sd:         0.4770002043        0.3712682296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6230988599        1.6230988599       -3.2265146229
guidesymcheck> mean and sd:         0.4623064523        0.3663041056 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.9692657189        2.1349053573       -3.6148521361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52774 E=    -119.808917798840     steps=  102 RMS= 0.60366E-02 Markov E=    -119.984864565925     t=     3191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52775 E=    -118.189342257352     steps=  116 RMS= 0.72993E-02 Markov E=    -119.984864565925     t=     3191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52776 E=    -118.903332786284     steps=  119 RMS= 0.65383E-02 Markov E=    -119.984864565925     t=     3192.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52777 E=    -119.790894914782     steps=   92 RMS= 0.69566E-02 Markov E=    -119.984864565925     t=     3192.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52778 E=    -119.885157687974     steps=   85 RMS= 0.78564E-02 Markov E=    -119.984864565925     t=     3192.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52779 E=    -119.696037018078     steps=   72 RMS= 0.79310E-02 Markov E=    -119.984864565925     t=     3192.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52780 E=    -119.156387412566     steps=  140 RMS= 0.68790E-02 Markov E=    -119.984864565925     t=     3192.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52781 E=    -120.060461824714     steps=   91 RMS= 0.73147E-02 Markov E=    -119.984864565925     t=     3192.3
guidesymopt> initial guidesym value for identity orientation=    -19.98155874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61776012    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19538102     iterations=    11 aa     -1.69169        0.499399         2.24502    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96359321     iterations=     9 aa      1.30670         1.48878       -0.464754    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61776012     iterations=    18 aa     -1.28795        -1.69928        0.108722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53679033     iterations=    23 aa      1.00949        0.122811         1.19928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27101701     iterations=     9 aa      1.32304        0.748356        0.149041    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34462288     iterations=    16 aa      2.39196       -0.481140        0.741331    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34462288     iterations=     7 aa    -0.705644E-01    0.864427       -0.994347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14231835     iterations=    11 aa      1.74329        0.760379        0.607739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03697167     iterations=    10 aa     -1.28950        0.592157E-01   -0.855244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10801335     iterations=     7 aa     -1.13441       -0.867022        0.831203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18751159     iterations=     8 aa    -0.363695        -2.14161        0.248745    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61776012     iterations=    19 aa     -1.81771         2.23377        -1.57731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90232990     iterations=     8 aa     0.109233       -0.828630       -0.923982E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90825759     iterations=     9 aa     0.767835         1.74760        -2.32530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99965911     iterations=     8 aa    -0.260087E-01     1.84813       -0.627072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53679033     iterations=     8 aa     0.805868       -0.504749       -0.522118E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96359321     iterations=    11 aa     0.949382        -1.06947         1.87609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34462288     iterations=    11 aa    -0.748365        0.417190        0.849824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29347951     iterations=    14 aa     0.667752        0.376109E-01    0.942629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24147137     iterations=    12 aa     -2.86442        -1.63791       -0.903159    
guidesymopt> BEST orientation guidesym value     -20.61776012     for aa     -1.287947356        -1.699280800        0.1087220615     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0604618     RMS=    0.7314693469E-02
guidesymcheck> mean and sd:         0.4428889564        0.2862654841 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3292790728        1.3292790728       -3.7591884451
guidesymcheck> mean and sd:         0.4848622081        0.3457646564 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7334434486        2.1413237352       -3.8174152878
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52782 E=    -119.231792718991     steps=   70 RMS= 0.73828E-02 Markov E=    -120.060461824714     t=     3192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52783 E=    -119.735869902978     steps=   88 RMS= 0.75848E-02 Markov E=    -120.060461824714     t=     3192.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52784 E=    -119.205690955379     steps=  101 RMS= 0.67010E-02 Markov E=    -120.060461824714     t=     3192.5
guidesymopt> initial guidesym value for identity orientation=    -19.89221433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44034552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30244686     iterations=    13 aa      1.91320        -1.80416        0.186946    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51547459     iterations=    12 aa    -0.140644        -1.17532        -2.03814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27166343     iterations=    10 aa     -1.21232         1.68125        0.134468E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37276358     iterations=    13 aa     0.630560        0.884898E-02    0.879838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97786926     iterations=    11 aa     -1.31034         1.61362         1.21572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44034552     iterations=    16 aa    -0.854853        0.254315        -1.93980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90144068     iterations=    20 aa     0.592312        -2.75564        0.662134    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12612986     iterations=    12 aa    -0.642584        -1.64429       -0.493533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09579387     iterations=    10 aa    -0.644274       -0.488839        -1.99840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37979867     iterations=     7 aa     0.726051         2.25691        0.785317E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16377070     iterations=     9 aa     0.212984       -0.297592E-01    -1.31022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99070067     iterations=     8 aa     0.303648E-01    0.146878        -2.76159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14908175     iterations=     8 aa     -1.02902        -1.44278       -0.521454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30244686     iterations=    19 aa    -0.631472E-01    -2.67301       -0.387385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20221568     iterations=     8 aa     -1.75793       -0.583740        0.731821    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03502402     iterations=    13 aa    -0.635433        -2.08268        0.545034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51547459     iterations=     7 aa     0.943739       -0.258912        0.547811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27166343     iterations=    12 aa    -0.348533        -1.16399        -1.61403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45115931     iterations=    14 aa    -0.505924        0.590785        0.468299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99572155     iterations=    13 aa      1.84217       -0.568839         1.80576    
guidesymopt> BEST orientation guidesym value     -21.03502402     for aa    -0.6354331021        -2.082676860        0.5450340959     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.2056910     RMS=    0.6700959925E-02
guidesymcheck> mean and sd:         0.4249819798        0.3775534892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.5966762124        1.5966762124       -3.7690615226
guidesymcheck> mean and sd:         0.4332795798        0.3788944161 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52785 E=    -119.064862230901     steps=  110 RMS= 0.56991E-02 Markov E=    -119.205690955379     t=     3192.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52786 E=    -118.677963638834     steps=   84 RMS= 0.71326E-02 Markov E=    -119.205690955379     t=     3192.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52787 E=    -118.395601868155     steps=  129 RMS= 0.79105E-02 Markov E=    -119.205690955379     t=     3192.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52788 E=    -119.173622993330     steps=   80 RMS= 0.74754E-02 Markov E=    -119.205690955379     t=     3192.8
guidesymopt> initial guidesym value for identity orientation=    -19.99653579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53059489    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52855884     iterations=    13 aa      2.07925        -1.48680        -1.56771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08092744     iterations=     8 aa     -1.75937        0.254434        -2.43187    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17383762     iterations=    12 aa     -1.65736        -1.32200       -0.169910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47113348     iterations=    12 aa    -0.211878         2.43338        0.732528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24988013     iterations=     9 aa      1.52932        0.783963        0.597010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93373635     iterations=     8 aa      2.22241       -0.689279E-01   -0.104400E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34435458     iterations=     8 aa      1.05938         1.58303         2.57364    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23086250     iterations=    21 aa    -0.750805        -1.59696       -0.527332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53059489     iterations=    10 aa    -0.823036        0.251422E-01    -1.46610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24085401     iterations=     8 aa     0.143155        0.106251        0.214528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31576835     iterations=     8 aa      1.08248         1.08159         1.61793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46753544     iterations=    13 aa    -0.588711        0.545150        0.670217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41789293     iterations=     6 aa      1.82434        -1.89233        0.155654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46753544     iterations=    20 aa      1.92083        -1.43875        0.440131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34435458     iterations=    13 aa     0.496279        -1.23925       -0.962792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31576835     iterations=     8 aa      1.06688         1.10979         1.64953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22196622     iterations=    18 aa     -1.19620        -1.28179        0.655384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12526416     iterations=     7 aa    -0.620828       -0.505872        -1.91531    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17383762     iterations=     8 aa     -1.64585        -1.33547       -0.159988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24988013     iterations=    14 aa      1.63678        0.419672        0.265152    
guidesymopt> BEST orientation guidesym value     -21.17383762     for aa     -1.645852418        -1.335466673       -0.1599878878     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.1736230     RMS=    0.7475355860E-02
guidesymcheck> mean and sd:         0.4072653743        0.3552339227 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4135551090        0.3616326807 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52789 E=    -120.006783381838     steps=  143 RMS= 0.74651E-02 Markov E=    -119.173622993330     t=     3192.9
guidesymopt> initial guidesym value for identity orientation=    -19.68138872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79205476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99000314     iterations=    14 aa      1.55242        0.721485        0.562076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46541467     iterations=    21 aa     0.631723       -0.827900       -0.704375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85329869     iterations=     7 aa    -0.299667        -2.76481        0.470326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93491966     iterations=     6 aa     0.374977         1.53694       -0.659955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16409447     iterations=     9 aa    -0.584447       -0.778332        0.362985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14711934     iterations=     5 aa    -0.547265        0.840455       -0.498544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46541467     iterations=     9 aa     0.899261         1.08234         2.49051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16409447     iterations=    14 aa      1.11677         1.89032        0.349289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98743129     iterations=    22 aa     0.973539E-01     2.91268       -0.299198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98743129     iterations=     7 aa    -0.707552         2.78585       -0.197846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19641628     iterations=    12 aa      2.65037       -0.205951        0.720401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18868885     iterations=    14 aa      1.42210        0.209537         1.47276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97336122     iterations=     7 aa    -0.252498        0.251371         3.09618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16409447     iterations=     8 aa      2.27678        0.116961       -0.751421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19641628     iterations=    11 aa      1.82002        -1.71479        0.208977    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79205476     iterations=    19 aa     0.681704        0.732068       -0.536768E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14711934     iterations=    13 aa     -1.08865       -0.593618E-01     1.41211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19641628     iterations=    18 aa      2.72156        0.406163        0.851918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68946856     iterations=    11 aa     -1.14593         1.79018         1.94848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21498381     iterations=    15 aa     0.171370       -0.856300         1.85929    
guidesymopt> BEST orientation guidesym value     -20.79205476     for aa     0.7704438870        0.6436023758       -0.2825305789     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0067834     RMS=    0.7465080591E-02
guidesymcheck> mean and sd:         0.4154273745        0.3536146999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4967195069        1.4967195069       -3.7741309227
guidesymcheck> mean and sd:         0.4341970488        0.4043201462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1135331328        3.6102526397       -3.7741309227
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52790 E=    -119.682510232951     steps=  126 RMS= 0.77752E-02 Markov E=    -120.006783381838     t=     3193.0
guidesymopt> initial guidesym value for identity orientation=    -19.79962822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83574270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74439616     iterations=     8 aa     -1.94595        -2.04345        0.884592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19345490     iterations=    16 aa     0.871989       -0.888378         2.70252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04822483     iterations=    10 aa     0.393851       -0.775684         1.67872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29002229     iterations=    12 aa     0.670756       -0.833745       -0.859626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08483496     iterations=    11 aa    -0.911075        -2.36892        -1.12954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80410534     iterations=     9 aa      1.71816       -0.963240        0.622384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19345490     iterations=    17 aa    -0.485260         2.41549        0.886317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86936549     iterations=     8 aa     0.800588         2.93134       -0.201612    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83574270     iterations=    10 aa     0.818394        -2.28382         1.14166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99313815     iterations=    12 aa      1.73138        0.190778        0.116872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72259670     iterations=    12 aa     -1.36562        0.825665        0.317282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86936549     iterations=     8 aa     0.203103        0.912359E-01     2.62749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29002229     iterations=    10 aa    -0.244040        -1.35360        -2.35081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04822483     iterations=    21 aa     -2.20916         1.66746         1.08385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07646625     iterations=     7 aa     -1.00163         1.84028        -1.17128    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83574270     iterations=    11 aa    -0.737801         3.31727        -1.47675    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83574270     iterations=     8 aa     0.617641        0.768810        0.859077E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29002229     iterations=    15 aa      1.63121         2.39276        -1.61910    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83574270     iterations=    14 aa     -1.96065       -0.974852       -0.442565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74439616     iterations=     8 aa     0.316707       -0.596804        -1.19933    
guidesymopt> BEST orientation guidesym value     -20.83574270     for aa     0.8183941737        -2.283822046         1.141661543     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6825102     RMS=    0.7775239236E-02
guidesymcheck> mean and sd:         0.4266170096        0.3434785087 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4208422239        0.3334551246 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52791 E=    -119.822794437791     steps=  116 RMS= 0.73009E-02 Markov E=    -119.682510232951     t=     3193.1
guidesymopt> initial guidesym value for identity orientation=    -20.46403852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90858294    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69294762     iterations=     9 aa     0.763941E-01    0.780229E-01   -0.764526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28049821     iterations=    10 aa     -2.85611        -1.22997        0.774395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08249826     iterations=     8 aa      1.31454       -0.907434        0.174215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59599769     iterations=    22 aa    -0.969689       -0.252377        -1.62990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61595120     iterations=     9 aa      1.61988         2.05362       -0.976894E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90858294     iterations=    18 aa     -2.27633        0.853941        -1.33587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39438939     iterations=    17 aa      1.48629        0.874039        0.576473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28049821     iterations=    11 aa    -0.245697       -0.481308        -1.46486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39438939     iterations=     6 aa      1.42396        0.999869        0.694870    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90858294     iterations=     9 aa     -2.13908       -0.407031       -0.781748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44127503     iterations=    27 aa     -1.21234         1.69918       -0.912828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74278182     iterations=    22 aa     0.226219E-02   -0.963670        -1.40651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74278182     iterations=     8 aa     0.304287       -0.850766       -0.775282    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90858294     iterations=    10 aa    -0.868589         1.15190         2.40190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61595120     iterations=     7 aa     0.564439E-01   -0.562427         1.22813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62680126     iterations=    20 aa      2.18786       -0.183392        0.678561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11476087     iterations=     9 aa      1.87563        0.843217        -1.14146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62680126     iterations=     8 aa    -0.408596        0.985729       -0.930153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33901441     iterations=    12 aa     0.108954         1.62525       -0.464559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38012414     iterations=     9 aa      2.27820        0.149428        -2.04130    
guidesymopt> BEST orientation guidesym value     -20.90858294     for aa     -2.139076228       -0.4070314684       -0.7817476451     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8227944     RMS=    0.7300886834E-02
guidesymcheck> mean and sd:         0.4496674016        0.3731780896 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5706476295        1.5706476295       -2.9147602953
       5        1.5950546351        1.5950546351       -3.1620904579
guidesymcheck> suggest replacing atom        5 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52792 E=     -119.8190008764 steps=   64 RMS= 0.64347E-02                               t=     3193.2
guidesymcheck> suggest replacing atom       58 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52793 E=     -119.1514184710 steps=   74 RMS= 0.62234E-02                               t=     3193.2
guidesymcheck> mean and sd:         0.4437500840        0.3655941729 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.5939830779        2.3987362979       -2.6069613134
       9        1.6376909986        1.6385918701       -3.4333616480
guidesymcheck> suggest replacing atom        9 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52794 E=     -120.2744429309 steps=  157 RMS= 0.63615E-02                               t=     3193.3
guidesymcheck> suggest replacing atom        8 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52795 E=     -118.4705680026 steps=   62 RMS= 0.49310E-02                               t=     3193.3
guidesymcheck> new minimum improves the energy from     -119.8227944     to     -120.2744429    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52796 E=    -119.845117388382     steps=   62 RMS= 0.75063E-02 Markov E=    -120.274442930851     t=     3193.3
guidesymopt> initial guidesym value for identity orientation=    -20.24190479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54688262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15033059     iterations=    12 aa     -1.51776        0.858994         1.29104    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21589157     iterations=     6 aa    -0.190985         1.07540        -2.39279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50118789     iterations=    10 aa     -1.11110        -1.87331        0.362327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97396228     iterations=     7 aa    -0.315988        -1.92878       -0.489140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42786981     iterations=    19 aa     0.954679        0.185292         1.90537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53356946     iterations=     8 aa     0.280143        -1.04203        -1.50754    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54688262     iterations=     7 aa      2.23861       -0.961341        -1.25766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19915659     iterations=    11 aa    -0.958144        -1.09057        -1.97812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23577231     iterations=    12 aa    -0.830922       -0.749935        0.498386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09399906     iterations=     8 aa     0.483170       -0.807126E-01     1.85964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95314916     iterations=     8 aa     0.404575        0.300765E-01   -0.213345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42786981     iterations=     9 aa     -1.19735         1.99921       -0.204774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21589157     iterations=     7 aa      2.30859       -0.171159        0.304776E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19915659     iterations=    10 aa     -1.11088         1.62282        0.221129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42786981     iterations=    14 aa     -1.90859        -2.29184         1.28511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14395228     iterations=     6 aa     0.417878        0.567206        -2.38561    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54688262     iterations=     7 aa      2.24307       -0.934380        -1.24823    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57885930     iterations=    12 aa      1.70439         1.61242        0.415671E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58171220     iterations=     9 aa     -1.94459        -1.19431       -0.463386E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58171220     iterations=     9 aa    -0.225851        -2.44617        0.870925    
guidesymopt> BEST orientation guidesym value     -20.58171220     for aa     -1.944585421        -1.194306458       -0.4633859490E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2744429     RMS=    0.7506295338E-02
guidesymcheck> mean and sd:         0.5347700427        0.4352024412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.9613746289        1.9613746289       -3.6007949131
guidesymcheck> mean and sd:         0.5157623250        0.4572652191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.2198971642        3.6672655977       -3.3986247957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52797 E=    -119.927526409447     steps=   69 RMS= 0.61894E-02 Markov E=    -120.274442930851     t=     3193.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52798 E=    -119.833079734483     steps=   91 RMS= 0.77496E-02 Markov E=    -120.274442930851     t=     3193.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52799 E=    -119.527922494222     steps=   86 RMS= 0.63293E-02 Markov E=    -120.274442930851     t=     3193.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52800 E=    -119.299092346052     steps=  129 RMS= 0.62111E-02 Markov E=    -120.274442930851     t=     3193.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52801 E=    -120.305910848503     steps=   86 RMS= 0.72844E-02 Markov E=    -120.274442930851     t=     3193.6
guidesymopt> initial guidesym value for identity orientation=    -20.24540050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49413029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40835532     iterations=    11 aa     0.720462        -1.00113         2.75729    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66522919     iterations=    12 aa     -2.25785        0.167972E-01   -0.911110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12833986     iterations=    13 aa     -1.88740        -2.08403       -0.550660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49413029     iterations=    12 aa      1.08087        0.849991        -2.88268    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66522919     iterations=    10 aa     0.817597E-01     1.11319         1.28758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59955235     iterations=    10 aa     0.931796       -0.373811        0.151913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17517465     iterations=    11 aa    -0.572042E-01    -2.45218       -0.392027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22665025     iterations=     8 aa     0.719110         1.73813         1.74545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97472445     iterations=    20 aa     -1.86439        -1.31978        -2.20242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40835532     iterations=    21 aa     -1.78776         2.23007         1.27562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27899404     iterations=     7 aa     0.430068        -2.48549        0.445094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39691549     iterations=     6 aa     0.941229        0.705502         2.61045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39691549     iterations=     7 aa     0.402690E-01   -0.917087        -1.40763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59955235     iterations=    11 aa     -2.06871        -1.13395         1.06383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59955235     iterations=    13 aa    -0.969341         2.01825       -0.751055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40835532     iterations=    15 aa      2.38128        0.162960       -0.620509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17123528     iterations=    23 aa     0.231322        -1.21594       -0.425522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18934025     iterations=    12 aa     -2.02098       -0.183314E-01    -2.05000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40854388     iterations=    14 aa     0.768015        -1.09739         2.47101    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.66522919     iterations=    21 aa      1.17744       -0.679514        -2.31720    
guidesymopt> BEST orientation guidesym value     -20.66522919     for aa     0.8175973578E-01     1.113193373         1.287580854     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3059108     RMS=    0.7284397120E-02
guidesymcheck> mean and sd:         0.4721181139        0.3192227712 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4897524676        1.4897524676       -3.1650135562
      39        1.5401188276        1.5401188276       -3.7715852721
guidesymcheck> suggest replacing atom       39 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52802 E=     -119.1405737151 steps=   98 RMS= 0.62669E-02                               t=     3193.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52803 E=     -119.7679294799 steps=   50 RMS= 0.53263E-02                               t=     3193.8
guidesymcheck> mean and sd:         0.4743590622        0.3002743812 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52804 E=    -119.851404072280     steps=  102 RMS= 0.78842E-02 Markov E=    -120.305910848503     t=     3193.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52805 E=    -119.774500547596     steps=   77 RMS= 0.78367E-02 Markov E=    -120.305910848503     t=     3193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52806 E=    -120.443539998129     steps=  144 RMS= 0.68859E-02 Markov E=    -120.305910848503     t=     3193.9
guidesymopt> initial guidesym value for identity orientation=    -19.91564455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95423283    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55678090     iterations=    11 aa     0.936301        -2.29394         1.26212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88331190     iterations=    10 aa     -1.41857       -0.930690        0.955592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40841043     iterations=    19 aa     -1.61832         1.62545       -0.549148E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51397383     iterations=    18 aa      2.38066        0.808729         1.30370    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82389573     iterations=     6 aa     0.932027        -1.08545        0.497795E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98143451     iterations=     8 aa      1.93369        -1.27497       -0.197061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82849394     iterations=     9 aa      1.99350         1.96438       -0.645057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40841043     iterations=    15 aa    -0.258902       -0.998053        -2.02401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01881028     iterations=    22 aa     -2.31764         1.35457        -2.56395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40841043     iterations=    20 aa     0.965063        0.430362         2.13917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98991398     iterations=    14 aa    -0.389058         1.93839       -0.193541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51397383     iterations=    12 aa    -0.999093        0.344525         1.06531    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55678090     iterations=    21 aa     -1.90117        -1.01505       -0.326278    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92056763     iterations=     9 aa    -0.240549        0.378229       -0.319452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97590581     iterations=     9 aa     -1.08900       -0.860221        0.771895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53745294     iterations=    13 aa     -1.10697        0.639046        -2.22997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01881028     iterations=    22 aa     -1.48373         1.13343         1.55706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40841043     iterations=    16 aa     -2.31171        -1.28034         1.12904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88331190     iterations=    10 aa      1.51409        0.309860        0.391585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97552969     iterations=    10 aa    -0.619861       -0.947861       -0.414927    
guidesymopt> BEST orientation guidesym value     -20.55678090     for aa     0.9363013944        -2.293940648         1.262120383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4435400     RMS=    0.6885862957E-02
guidesymcheck> mean and sd:         0.4692444178        0.3402516349 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.5937822302        1.5937822302       -3.7054070348
      58        1.6758625406        1.6758625406       -3.2292574674
guidesymcheck> suggest replacing atom       58 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52807 E=     -119.6927486242 steps=   87 RMS= 0.77369E-02                               t=     3194.0
guidesymcheck> suggest replacing atom       46 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52808 E=     -119.7322004703 steps=   99 RMS= 0.55723E-02                               t=     3194.1
guidesymcheck> mean and sd:         0.4699208586        0.3111775465 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52809 E=    -120.004908430693     steps=   85 RMS= 0.57522E-02 Markov E=    -120.443539998129     t=     3194.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52810 E=    -119.241342831594     steps=   89 RMS= 0.68148E-02 Markov E=    -120.443539998129     t=     3194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52811 E=    -119.694391242638     steps=   90 RMS= 0.78141E-02 Markov E=    -120.443539998129     t=     3194.2
guidesymopt> initial guidesym value for identity orientation=    -20.10981363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85699437    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63612247     iterations=    10 aa     -1.09021        0.501380        -2.14301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23813033     iterations=    10 aa     -1.18880        0.338391E-01   -0.686377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40657407     iterations=    12 aa      1.04824       -0.633460E-01    0.523476    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85699437     iterations=    10 aa    -0.843079        -1.98362        0.381446    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85699437     iterations=    14 aa     0.996453        0.340335       -0.936145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18773137     iterations=    12 aa     -1.15048         1.52061        0.369145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40657407     iterations=    14 aa    -0.937530         2.04806       -0.915227    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15740847     iterations=    16 aa     -2.63524         1.08051       -0.935706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25386422     iterations=    24 aa     -2.86129        -1.02481       -0.147997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11139874     iterations=    13 aa     -1.22173       -0.945230         1.47818    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85699437     iterations=    19 aa     -1.98589         1.96655        -1.54368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63611251     iterations=    11 aa     0.717463       -0.525675        0.585674E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85699437     iterations=    14 aa      1.52368        -2.08654         1.39690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63612247     iterations=     8 aa     -1.09215        0.356556        -1.94140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40657407     iterations=     9 aa     0.266557        -1.18529        -1.79330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20879692     iterations=    10 aa      2.34435        0.536142        0.702089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55546802     iterations=    10 aa      2.19942       -0.464519        0.741973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63612247     iterations=     9 aa     0.968628        -1.06059         2.77117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55546802     iterations=    15 aa     -1.18434       -0.540017         2.31004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63611251     iterations=    18 aa     0.640624       -0.619010       -0.195085    
guidesymopt> BEST orientation guidesym value     -20.85699437     for aa      1.030768955        0.2718867649        -1.064780995     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6943912     RMS=    0.7814059801E-02
guidesymcheck> mean and sd:         0.4484008893        0.3872590092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.2432098553        2.2432098553       -3.4137576778
guidesymcheck> mean and sd:         0.4495904118        0.3520960529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52812 E=    -119.499024199380     steps=   73 RMS= 0.57221E-02 Markov E=    -119.694391242638     t=     3194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52813 E=    -119.614859944527     steps=   70 RMS= 0.63698E-02 Markov E=    -119.694391242638     t=     3194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52814 E=    -119.138683567956     steps=  133 RMS= 0.79547E-02 Markov E=    -119.694391242638     t=     3194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52815 E=    -119.243696903389     steps=  100 RMS= 0.69433E-02 Markov E=    -119.694391242638     t=     3194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52816 E=    -119.397950853292     steps=  118 RMS= 0.60069E-02 Markov E=    -119.694391242638     t=     3194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52817 E=    -119.529592526940     steps=   89 RMS= 0.78532E-02 Markov E=    -119.694391242638     t=     3194.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52818 E=    -120.377393809750     steps=  131 RMS= 0.66824E-02 Markov E=    -119.694391242638     t=     3194.7
guidesymopt> initial guidesym value for identity orientation=    -20.48386413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53202864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38015742     iterations=     6 aa    -0.595472       -0.549135       -0.660993    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80296374     iterations=    12 aa     0.766367       -0.579464        0.189915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58220258     iterations=    11 aa     0.614413        0.137905        -1.11883    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80296374     iterations=    11 aa     0.533856       -0.806967       -0.434883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61614586     iterations=    19 aa     0.571125        -1.03949        -1.30085    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94580104     iterations=     8 aa     -1.16648        0.796087        -2.48860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93499445     iterations=    22 aa     0.772403        0.598006       -0.232886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61614586     iterations=    11 aa     0.469158         1.61692         2.76578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32912476     iterations=     8 aa    -0.897657       -0.380279       -0.656735E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53202864     iterations=    18 aa    -0.381933E-01    0.510842E-01    -2.18309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31423384     iterations=    10 aa      1.51806        -1.35552        0.785085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64221606     iterations=    14 aa    -0.522683        0.684402       -0.773295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31423384     iterations=     7 aa     -1.32266        0.442618         1.74157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53202864     iterations=     8 aa    -0.464171E-01   -0.252240E-01    0.669325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21242807     iterations=    12 aa      2.73798       -0.534728       -0.194009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58297858     iterations=    12 aa     0.956411        -1.47228        0.846502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80296374     iterations=     8 aa     0.233539       -0.985540        -1.07978    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93499445     iterations=    12 aa      1.65937        -2.10746         1.41113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58297858     iterations=    19 aa    -0.748268        -1.55821       -0.678816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30272531     iterations=    28 aa    -0.945680        -1.73910         1.45601    
guidesymopt> BEST orientation guidesym value     -20.94580104     for aa     -1.166480622        0.7960870946        -2.488595977     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3773938     RMS=    0.6682406660E-02
guidesymcheck> mean and sd:         0.4478233860        0.4046155379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2965973743        2.2965973743       -3.2273808516
guidesymcheck> mean and sd:         0.5018937994        0.4684800829 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.9869696100        2.5210237835       -3.4573533237
       5        2.2241231342        2.3143916218       -3.6429667198
guidesymcheck> suggest replacing atom        5 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52819 E=     -119.9676564709 steps=   57 RMS= 0.78412E-02                               t=     3194.7
guidesymcheck> suggest replacing atom       51 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52820 E=     -119.4725715502 steps=   58 RMS= 0.46856E-02                               t=     3194.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52821 E=    -120.030859202833     steps=  166 RMS= 0.66954E-02 Markov E=    -120.377393809750     t=     3194.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52822 E=    -120.376313321331     steps=   58 RMS= 0.74189E-02 Markov E=    -120.377393809750     t=     3194.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52823 E=    -119.392381945012     steps=  116 RMS= 0.66696E-02 Markov E=    -120.376313321331     t=     3195.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52824 E=    -119.681233698101     steps=   60 RMS= 0.59538E-02 Markov E=    -120.376313321331     t=     3195.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52825 E=    -119.196115006488     steps=   87 RMS= 0.68550E-02 Markov E=    -120.376313321331     t=     3195.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52826 E=    -120.006549866097     steps=   58 RMS= 0.74548E-02 Markov E=    -120.376313321331     t=     3195.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52827 E=    -120.377552273423     steps=   55 RMS= 0.61608E-02 Markov E=    -120.376313321331     t=     3195.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52828 E=    -118.957389072395     steps=   93 RMS= 0.75434E-02 Markov E=    -120.377552273423     t=     3195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52829 E=    -119.994071309827     steps=  100 RMS= 0.72437E-02 Markov E=    -120.377552273423     t=     3195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52830 E=    -120.377109045507     steps=   48 RMS= 0.69774E-02 Markov E=    -120.377552273423     t=     3195.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52831 E=    -119.784492360189     steps=   67 RMS= 0.51405E-02 Markov E=    -120.377109045507     t=     3195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52832 E=    -120.033746240868     steps=   79 RMS= 0.76250E-02 Markov E=    -120.377109045507     t=     3195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52833 E=    -120.009000822931     steps=   50 RMS= 0.75674E-02 Markov E=    -120.377109045507     t=     3195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52834 E=    -119.273954605899     steps=   92 RMS= 0.64766E-02 Markov E=    -120.377109045507     t=     3195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52835 E=    -120.112133383856     steps=  116 RMS= 0.79700E-02 Markov E=    -120.377109045507     t=     3195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52836 E=    -120.118285476856     steps=   61 RMS= 0.48166E-02 Markov E=    -120.377109045507     t=     3195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52837 E=    -119.667213277782     steps=  116 RMS= 0.62643E-02 Markov E=    -120.377109045507     t=     3195.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52838 E=    -119.482085519736     steps=   81 RMS= 0.64615E-02 Markov E=    -120.377109045507     t=     3195.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52839 E=    -119.821943841367     steps=  118 RMS= 0.53928E-02 Markov E=    -120.377109045507     t=     3195.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52840 E=    -119.920509940218     steps=  104 RMS= 0.68675E-02 Markov E=    -120.377109045507     t=     3195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52841 E=    -119.505512926501     steps=  137 RMS= 0.63299E-02 Markov E=    -120.377109045507     t=     3195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52842 E=    -119.637055625866     steps=   91 RMS= 0.69218E-02 Markov E=    -120.377109045507     t=     3195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52843 E=    -120.057967035536     steps=   94 RMS= 0.77452E-02 Markov E=    -120.377109045507     t=     3195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52844 E=    -120.306885855537     steps=   64 RMS= 0.79457E-02 Markov E=    -120.377109045507     t=     3196.0
guidesymopt> initial guidesym value for identity orientation=    -20.45860190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51987035    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25673075     iterations=    19 aa    -0.480772        -2.31897        -1.96585    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54696355     iterations=    14 aa     0.866311E-01     1.45481       -0.118492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15836743     iterations=     8 aa     -1.66107        0.763766        -2.14497    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91474788     iterations=    16 aa     0.676435       -0.682514       -0.771588E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35264890     iterations=     7 aa     -1.59628       -0.252432        0.124654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54696355     iterations=    13 aa     0.434350         1.41111       -0.507813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66751386     iterations=    10 aa     0.959942        -2.14679       -0.695395    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55121715     iterations=    11 aa     0.103394         2.46868        -1.39863    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91474788     iterations=    19 aa      1.09567        0.361008         1.93824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66751386     iterations=    15 aa     0.402199E-01     1.09433        -2.07198    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91474788     iterations=    14 aa      2.28468         1.81391        -1.50250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42417413     iterations=     9 aa     0.270313E-01    0.376071        -1.21834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32501408     iterations=    11 aa     0.938133        0.782665        0.182674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54421447     iterations=    10 aa    -0.385067        -2.59414        0.469437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54026012     iterations=    10 aa    -0.343819E-01    -2.26833       -0.825371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35264890     iterations=    11 aa     -1.61640        0.568947E-01   -0.171989    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98279430     iterations=    13 aa    -0.111252         2.26396        0.940141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53102377     iterations=    15 aa     -1.13435         1.66246       -0.679182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66751386     iterations=    13 aa    -0.923068        0.349114E-02    0.890021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29595213     iterations=    12 aa      1.15911       -0.826454         2.13209    
guidesymopt> BEST orientation guidesym value     -20.98279430     for aa    -0.1112523508         2.263961218        0.9401410571     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3068859     RMS=    0.7945707224E-02
guidesymcheck> mean and sd:         0.4931945142        0.4736890697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.3871886507        2.3871886507       -3.6383976043
guidesymcheck> mean and sd:         0.4466462366        0.4040246224 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6768647409        3.3248295864       -3.3996496079
      14        2.3125383162        2.4539862167       -3.2380059400
guidesymcheck> suggest replacing atom       14 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52845 E=     -119.6353626418 steps=  104 RMS= 0.67309E-02                               t=     3196.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52846 E=     -119.5269980324 steps=  113 RMS= 0.67922E-02                               t=     3196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52847 E=    -119.646488408084     steps=   93 RMS= 0.55373E-02 Markov E=    -120.306885855537     t=     3196.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52848 E=    -118.770582916385     steps=  102 RMS= 0.57956E-02 Markov E=    -120.306885855537     t=     3196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52849 E=    -119.651372805627     steps=   57 RMS= 0.79095E-02 Markov E=    -120.306885855537     t=     3196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52850 E=    -120.304564001008     steps=   98 RMS= 0.69790E-02 Markov E=    -120.306885855537     t=     3196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52851 E=    -119.516484764691     steps=  144 RMS= 0.72784E-02 Markov E=    -120.304564001008     t=     3196.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52852 E=    -119.700425986945     steps=   96 RMS= 0.72299E-02 Markov E=    -120.304564001008     t=     3196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52853 E=    -119.774641934721     steps=   58 RMS= 0.79258E-02 Markov E=    -120.304564001008     t=     3196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52854 E=    -119.617145758245     steps=  100 RMS= 0.57352E-02 Markov E=    -120.304564001008     t=     3196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52855 E=    -119.559433816738     steps=  108 RMS= 0.75595E-02 Markov E=    -120.304564001008     t=     3196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52856 E=    -119.625736419682     steps=   93 RMS= 0.67816E-02 Markov E=    -120.304564001008     t=     3196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52857 E=    -118.015721604881     steps=  115 RMS= 0.72416E-02 Markov E=    -120.304564001008     t=     3196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52858 E=    -120.306802377352     steps=   94 RMS= 0.47918E-02 Markov E=    -120.304564001008     t=     3196.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52859 E=    -119.021856830075     steps=  134 RMS= 0.71422E-02 Markov E=    -120.306802377352     t=     3196.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52860 E=    -119.664423883232     steps=   88 RMS= 0.56400E-02 Markov E=    -120.306802377352     t=     3196.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52861 E=    -120.308289681751     steps=   70 RMS= 0.62475E-02 Markov E=    -120.306802377352     t=     3197.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52862 E=    -120.544511561756     steps=   96 RMS= 0.63530E-02 Markov E=    -120.308289681751     t=     3197.0
guidesymopt> initial guidesym value for identity orientation=    -20.41348282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68757923    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99256017     iterations=    18 aa     -2.23583        0.276704        0.712861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10499374     iterations=    20 aa      1.58422        -2.15684         1.37790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50353347     iterations=     7 aa      1.31330        -1.87971        -1.64581    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10499374     iterations=    12 aa      1.10637       -0.422055        -2.06922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84399964     iterations=    15 aa     0.592823        -1.13230         2.27214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53565259     iterations=    10 aa    -0.290179        0.114265         1.83150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33282347     iterations=     9 aa     -1.99206         1.61603        0.497781    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10499374     iterations=    10 aa     0.637881        0.717453        0.124673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30039680     iterations=    10 aa     0.408120E-01     1.63471        0.243165    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99256017     iterations=    19 aa     0.496975       -0.860941       -0.532346    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10499374     iterations=    10 aa     -2.35640        0.524078        -1.05343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27311094     iterations=    14 aa    -0.326988        -2.27742        -1.72164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19662967     iterations=     8 aa     -2.15781        0.739158        -1.73008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69019952     iterations=    19 aa      2.29655        0.682813E-01    0.593302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53660316     iterations=    16 aa    -0.371263         1.40300        0.406488    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10499374     iterations=     7 aa      1.26821        -2.25952         1.30081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53660316     iterations=     6 aa      1.14277         1.09586        -1.31814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53565259     iterations=    11 aa     0.684569        -2.78920       -0.128295E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62733267     iterations=    15 aa     0.881832E-02    -2.40430       -0.897723    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10499374     iterations=    11 aa     -2.30350         1.02669        -1.22068    
guidesymopt> BEST orientation guidesym value     -21.10499374     for aa      1.584216709        -2.156840667         1.377895482     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5445116     RMS=    0.6352986287E-02
guidesymcheck> mean and sd:         0.4466984735        0.3848824016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.2821431151        2.2821431151       -3.6704281949
guidesymcheck> mean and sd:         0.4360960030        0.3737902056 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.2623162524        4.5444593675       -3.6704281949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52863 E=    -120.370609438248     steps=  101 RMS= 0.73276E-02 Markov E=    -120.544511561756     t=     3197.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52864 E=    -119.820291095823     steps=   76 RMS= 0.69439E-02 Markov E=    -120.544511561756     t=     3197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52865 E=    -119.098430959662     steps=   99 RMS= 0.67882E-02 Markov E=    -120.544511561756     t=     3197.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52866 E=    -120.201600141538     steps=  143 RMS= 0.61847E-02 Markov E=    -120.544511561756     t=     3197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52867 E=    -120.089987340797     steps=   65 RMS= 0.53956E-02 Markov E=    -120.544511561756     t=     3197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52868 E=    -119.904466832606     steps=   71 RMS= 0.63085E-02 Markov E=    -120.544511561756     t=     3197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52869 E=    -119.355722119565     steps=   96 RMS= 0.62160E-02 Markov E=    -120.544511561756     t=     3197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52870 E=    -118.954304452923     steps=  133 RMS= 0.76445E-02 Markov E=    -120.544511561756     t=     3197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52871 E=    -119.821131172150     steps=  156 RMS= 0.68177E-02 Markov E=    -120.544511561756     t=     3197.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52872 E=    -120.684549635442     steps=   71 RMS= 0.79865E-02 Markov E=    -120.544511561756     t=     3197.6
guidesymopt> initial guidesym value for identity orientation=    -20.26678228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62964544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99663951     iterations=    10 aa     -2.31101        0.201935        0.676524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18858934     iterations=    14 aa     0.133719        0.253389        0.992645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62964544     iterations=     8 aa    -0.691095       -0.685884       -0.650019E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55970261     iterations=     8 aa    -0.265761        -1.47399         1.75204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58280223     iterations=     9 aa      2.29931        0.946788         1.34189    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65841546     iterations=     8 aa    -0.741207       -0.774210        0.805580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43748875     iterations=     7 aa     0.315940         3.05447        0.252909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23042618     iterations=     9 aa      1.42860        0.133549       -0.861679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97091641     iterations=    21 aa     0.785561E-01     1.00423         1.31204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35707205     iterations=     8 aa      2.75442       -0.603993        0.574289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18858934     iterations=    10 aa     0.218029        0.167629        0.138742    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99663951     iterations=    10 aa     0.668882       -0.621585       -0.479797E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99663951     iterations=    24 aa     -1.78584       -0.707374        -3.48589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48242315     iterations=    10 aa     0.190546        -1.69994        0.156169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37943621     iterations=    14 aa    -0.720606        -1.59804       -0.255865    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99663951     iterations=    11 aa     -2.37450       -0.311927        0.886387    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99663951     iterations=     9 aa    -0.917320E-01     2.37593       -0.845150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20054626     iterations=    10 aa     -1.18227        -1.06868         1.68075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43748875     iterations=    14 aa    -0.548768E-01   -0.205448         2.11370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26027733     iterations=    10 aa     -1.35224       -0.444989        0.720023    
guidesymopt> BEST orientation guidesym value     -20.99663951     for aa     -2.311009173        0.2019354058        0.6765236640     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6845496     RMS=    0.7986482033E-02
guidesymcheck> mean and sd:         0.4292150986        0.3541837591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.6269444758        1.6269444758       -3.4023551701
      58        1.6624871274        1.6624871274       -3.6858200114
guidesymcheck> suggest replacing atom       58 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52873 E=     -119.3816836543 steps=   79 RMS= 0.74083E-02                               t=     3197.7
guidesymcheck> suggest replacing atom       40 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52874 E=     -119.5447133251 steps=   85 RMS= 0.66835E-02                               t=     3197.7
guidesymcheck> mean and sd:         0.4340392282        0.3580007827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0530923598        2.3291548401       -3.2935356923
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52875 E=    -118.949537306099     steps=   71 RMS= 0.65241E-02 Markov E=    -120.684549635442     t=     3197.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52876 E=    -119.602327360973     steps=  117 RMS= 0.71558E-02 Markov E=    -120.684549635442     t=     3197.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52877 E=    -118.308402846230     steps=  154 RMS= 0.74813E-02 Markov E=    -120.684549635442     t=     3197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52878 E=    -119.782180800331     steps=  101 RMS= 0.61170E-02 Markov E=    -120.684549635442     t=     3198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52879 E=    -120.115523135219     steps=   95 RMS= 0.60903E-02 Markov E=    -120.684549635442     t=     3198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52880 E=    -118.418325471612     steps=   98 RMS= 0.78044E-02 Markov E=    -120.684549635442     t=     3198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52881 E=    -119.957440217075     steps=   78 RMS= 0.74985E-02 Markov E=    -120.684549635442     t=     3198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52882 E=    -120.552478348761     steps=   89 RMS= 0.63884E-02 Markov E=    -120.684549635442     t=     3198.2
guidesymopt> initial guidesym value for identity orientation=    -20.04740627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47968087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90124298     iterations=     6 aa    -0.552829        -1.20454       -0.127464E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22260135     iterations=    13 aa    -0.188398E-01   -0.149118         2.32507    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77824523     iterations=     7 aa     -2.20640        0.464205        0.547060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98888653     iterations=    12 aa     -1.31330       -0.582211         1.36572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28048551     iterations=    14 aa      2.15160       -0.736331       -0.758975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28048551     iterations=     8 aa      1.97502        0.895266        0.847004E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47968087     iterations=    10 aa     0.945842E-01     2.18546        0.857510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60129745     iterations=    11 aa      2.10354       -0.529662        0.691880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74735247     iterations=    17 aa      1.11810       -0.614957        -2.48324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34177906     iterations=    12 aa      1.81793        0.462080        -2.04262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74735247     iterations=    12 aa     0.605522        0.710771       -0.124387E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60129745     iterations=    12 aa    -0.404658        0.992403       -0.641704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74735247     iterations=    13 aa      1.07080       -0.969259        -2.86365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60129745     iterations=    15 aa     -1.26175        -2.14590        -1.38036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60129745     iterations=    11 aa     0.914529        -1.90177       -0.354172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83541922     iterations=     7 aa     -2.88672       -0.473122E-01    0.394858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74735247     iterations=    19 aa     0.546078        -2.34388        0.970771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47968087     iterations=    12 aa     -1.00174       -0.453973       -0.691873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90920294     iterations=     8 aa      1.52432       -0.539109         1.14516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83541922     iterations=     9 aa     0.303114       -0.192368        0.570310    
guidesymopt> BEST orientation guidesym value     -20.77824523     for aa     -2.206397424        0.4642045227        0.5470601279     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5524783     RMS=    0.6388357105E-02
guidesymcheck> mean and sd:         0.4217179070        0.3436620322 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5660342851        1.5660342851       -3.3662239599
      41        1.5877176616        1.5877176616       -2.5422026459
guidesymcheck> suggest replacing atom       41 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52883 E=     -120.0066180309 steps=   40 RMS= 0.78004E-02                               t=     3198.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52884 E=     -119.4420223326 steps=   65 RMS= 0.65456E-02                               t=     3198.3
guidesymcheck> mean and sd:         0.4377298079        0.4458418229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        3.2101749482        3.5552614774       -3.4007993071
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52885 E=    -120.251581831032     steps=  112 RMS= 0.66678E-02 Markov E=    -120.552478348761     t=     3198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52886 E=    -120.553153732846     steps=   70 RMS= 0.68475E-02 Markov E=    -120.552478348761     t=     3198.4
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52887 E=    -119.609017229820     steps=   82 RMS= 0.78312E-02 Markov E=    -120.553153732846     t=     3198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52888 E=    -119.622941830014     steps=  103 RMS= 0.64197E-02 Markov E=    -120.553153732846     t=     3198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52889 E=    -119.927468285874     steps=  144 RMS= 0.55851E-02 Markov E=    -120.553153732846     t=     3198.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52890 E=    -119.195209382069     steps=  177 RMS= 0.71198E-02 Markov E=    -120.553153732846     t=     3198.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52891 E=    -120.277892814314     steps=   96 RMS= 0.71712E-02 Markov E=    -120.553153732846     t=     3198.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52892 E=    -120.335705460268     steps=   90 RMS= 0.65322E-02 Markov E=    -120.553153732846     t=     3198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52893 E=    -119.684367020831     steps=  100 RMS= 0.71032E-02 Markov E=    -120.553153732846     t=     3198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52894 E=    -120.552923031041     steps=   70 RMS= 0.75603E-02 Markov E=    -120.553153732846     t=     3198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52895 E=    -120.296107634516     steps=  107 RMS= 0.69164E-02 Markov E=    -120.552923031041     t=     3199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52896 E=    -118.963192392572     steps=   86 RMS= 0.63860E-02 Markov E=    -120.552923031041     t=     3199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52897 E=    -119.801278957259     steps=   80 RMS= 0.67135E-02 Markov E=    -120.552923031041     t=     3199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52898 E=    -119.844295094397     steps=   85 RMS= 0.68012E-02 Markov E=    -120.552923031041     t=     3199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52899 E=    -120.131796192545     steps=   82 RMS= 0.79965E-02 Markov E=    -120.552923031041     t=     3199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52900 E=    -120.552706680862     steps=   74 RMS= 0.59787E-02 Markov E=    -120.552923031041     t=     3199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52901 E=    -119.986599083975     steps=   93 RMS= 0.67129E-02 Markov E=    -120.552706680862     t=     3199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52902 E=    -120.065455319559     steps=  124 RMS= 0.65904E-02 Markov E=    -120.552706680862     t=     3199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52903 E=    -120.391007637425     steps=   72 RMS= 0.74730E-02 Markov E=    -120.552706680862     t=     3199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52904 E=    -120.552429307154     steps=   95 RMS= 0.73882E-02 Markov E=    -120.552706680862     t=     3199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52905 E=    -120.519637791497     steps=  104 RMS= 0.50279E-02 Markov E=    -120.552429307154     t=     3199.5
guidesymopt> initial guidesym value for identity orientation=    -20.13970016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55348373    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57634987     iterations=     7 aa      2.34134       -0.664648        -1.09827    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85023563     iterations=    15 aa     0.956725        0.204557        -1.01851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12942315     iterations=     8 aa     -1.85626        0.752316        -1.41080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82900355     iterations=    12 aa     0.670750         2.36529        -1.15969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82900355     iterations=    12 aa     0.656978       -0.717619       -0.159407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82900355     iterations=     8 aa     -2.07434        0.749088        0.449609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55348373     iterations=     8 aa      2.28262        0.987225         1.33820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34142389     iterations=    11 aa    -0.277342         1.44480        0.287291    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85023563     iterations=     7 aa    -0.785481         1.06112         2.60305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21182882     iterations=    20 aa      2.54165        -1.71110       -0.123207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23747388     iterations=    16 aa      2.22325       -0.283863        -1.67286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21182882     iterations=    17 aa     -2.84673        -1.56197       -0.486885E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19129859     iterations=    13 aa     -2.39675        -1.85444        0.679884E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55348373     iterations=    12 aa     -1.03745        0.308622        0.992314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23747388     iterations=     8 aa     0.573963        -1.34023         1.36477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57634987     iterations=    22 aa     -1.96094         1.99081         1.46009    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85023563     iterations=    15 aa    -0.343527         1.08769         2.03491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91940105     iterations=    13 aa      1.60061       -0.937541E-01    -1.73388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55348373     iterations=    11 aa      2.17022         1.46325         1.47190    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85023563     iterations=    12 aa     0.328056        -2.39312        0.985195    
guidesymopt> BEST orientation guidesym value     -20.85023563     for aa     0.9567253337        0.2045571034        -1.018506090     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5196378     RMS=    0.5027853007E-02
guidesymcheck> mean and sd:         0.4719282870        0.4316000752 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.4612080348        2.4612080348       -3.5986496310
guidesymcheck> mean and sd:         0.4755360306        0.4881200005 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        3.2283207507        5.6895287855       -3.5986496310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52906 E=    -120.039427377196     steps=   85 RMS= 0.57821E-02 Markov E=    -120.519637791497     t=     3199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52907 E=    -120.063062219729     steps=   70 RMS= 0.75778E-02 Markov E=    -120.519637791497     t=     3199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52908 E=    -120.484059529837     steps=   94 RMS= 0.74809E-02 Markov E=    -120.519637791497     t=     3199.7
guidesymopt> initial guidesym value for identity orientation=    -20.09954092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60515288    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60515288     iterations=    12 aa    -0.565353        0.838612       -0.313761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23890543     iterations=    13 aa     0.129324        0.138070E-01    0.329773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79701383     iterations=     9 aa     -2.10306         1.66938        -1.35768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47148292     iterations=    24 aa     -1.19392        0.862123        -1.96173    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27453786     iterations=    11 aa     -1.68792        -1.29835         1.35342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60515288     iterations=    15 aa      1.62393        -1.38914        0.115514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17252068     iterations=    19 aa    -0.683950        -1.77911         1.62544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47148292     iterations=    12 aa     0.593908         1.98988        0.976723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60515288     iterations=     9 aa      2.08838       -0.664943        0.576203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27453786     iterations=    17 aa     -1.89127        0.864603E-01    0.456860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03523582     iterations=    11 aa     -1.40634       -0.420049        -1.43665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61674304     iterations=    13 aa     -3.15612        0.944632         1.43664    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79795302     iterations=    15 aa     -2.29526       -0.234750E-01    0.837608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17252068     iterations=    21 aa     -1.61575        0.171625       -0.321939    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79701383     iterations=    13 aa     0.508588        0.807929        0.471903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27453786     iterations=     9 aa      1.16052       -0.526134       -0.820704E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10316694     iterations=    14 aa     0.443890         1.50833       -0.108698    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79701383     iterations=    16 aa     0.185041E-01     1.04601         1.46772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21744603     iterations=    11 aa     -1.93642        0.271906         2.17863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08346598     iterations=     7 aa     0.856185        -2.79426       -0.936779E-01
guidesymopt> BEST orientation guidesym value     -20.79795302     for aa     -2.295259023       -0.2347497661E-01    0.8376084126     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4840595     RMS=    0.7480899605E-02
guidesymcheck> mean and sd:         0.4448348505        0.4326547585 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.0017231972        3.0017231972       -3.6473285377
guidesymcheck> mean and sd:         0.4330302761        0.4034697860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.7426267669        3.0638460131       -3.3619224939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52909 E=    -120.392888026724     steps=   74 RMS= 0.69935E-02 Markov E=    -120.484059529837     t=     3199.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52910 E=    -120.485825529858     steps=   56 RMS= 0.57894E-02 Markov E=    -120.484059529837     t=     3199.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52911 E=    -119.466780480433     steps=  154 RMS= 0.60201E-02 Markov E=    -120.485825529858     t=     3199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52912 E=    -119.486737253255     steps=   74 RMS= 0.72164E-02 Markov E=    -120.485825529858     t=     3199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52913 E=    -120.230790694341     steps=   82 RMS= 0.76791E-02 Markov E=    -120.485825529858     t=     3200.0
guidesymopt> initial guidesym value for identity orientation=    -20.17711747    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34463759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34157058     iterations=    12 aa    -0.369661       -0.813484        -1.46113    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79706293     iterations=    13 aa    -0.127957         2.35150       -0.841465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35348659     iterations=    10 aa      1.59972       -0.800097       -0.533109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26302334     iterations=     9 aa      1.28279        0.294664       -0.615356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34560410     iterations=     7 aa    -0.789951E-01    0.320949         2.65997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45715493     iterations=     9 aa     -1.88967       -0.708086        0.629443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45715493     iterations=    10 aa     0.922210       -0.839969        -1.07178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34463759     iterations=    12 aa      1.71620        -2.57861       -0.181910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34483321     iterations=     8 aa      1.89243        0.387570        -2.16134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69768518     iterations=     9 aa    -0.988067        0.803657        -2.57588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21530993     iterations=     9 aa      1.98720         1.05188        -1.58760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19567055     iterations=    15 aa      1.29003        -1.00149        -1.22555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17896812     iterations=     8 aa     0.969102       -0.135658       -0.905401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34463759     iterations=     8 aa    -0.113075       -0.510028E-01    0.310930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69768518     iterations=    14 aa      2.28835        0.329347       -0.634287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34560410     iterations=    13 aa     -2.85339        0.762537       -0.239435    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79706293     iterations=    14 aa     -1.90612         1.13634        0.206488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65128839     iterations=    13 aa      2.39014        0.604606         1.22998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72715745     iterations=    17 aa     0.542327        -2.40296         1.03254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65128839     iterations=    11 aa     -1.03863        0.256642         1.21628    
guidesymopt> BEST orientation guidesym value     -20.79706293     for aa     -1.906119751         1.136342925        0.2064875107     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2307907     RMS=    0.7679135145E-02
guidesymcheck> mean and sd:         0.4649751243        0.3620968354 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.6511010746        1.6511010746       -3.5984414401
      40        1.6963075453        1.6963075453       -3.5031905514
guidesymcheck> suggest replacing atom       40 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52914 E=     -118.8464979139 steps=   68 RMS= 0.65174E-02                               t=     3200.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52915 E=     -119.5770034866 steps=  127 RMS= 0.63792E-02                               t=     3200.1
guidesymcheck> mean and sd:         0.4763048978        0.3890351550 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.3717313645        2.4448031417       -3.2083613678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52916 E=    -119.552671591380     steps=   63 RMS= 0.79460E-02 Markov E=    -120.230790694341     t=     3200.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52917 E=    -119.270265131858     steps=  202 RMS= 0.76504E-02 Markov E=    -120.230790694341     t=     3200.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52918 E=    -119.392995481858     steps=  106 RMS= 0.75506E-02 Markov E=    -120.230790694341     t=     3200.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52919 E=    -119.835068786234     steps=  105 RMS= 0.79476E-02 Markov E=    -120.230790694341     t=     3200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52920 E=    -119.199129012321     steps=  101 RMS= 0.73838E-02 Markov E=    -120.230790694341     t=     3200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52921 E=    -118.834287526526     steps=  135 RMS= 0.76587E-02 Markov E=    -120.230790694341     t=     3200.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52922 E=    -120.218095974560     steps=  133 RMS= 0.56484E-02 Markov E=    -120.230790694341     t=     3200.6
guidesymopt> initial guidesym value for identity orientation=    -20.22093934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85365148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85365148     iterations=    15 aa     -1.37730        0.894987         3.12586    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86229435     iterations=    10 aa      1.02964        0.169555         1.52095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64690519     iterations=    18 aa     -1.15454       -0.195569         1.95550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27601143     iterations=    10 aa     -1.34540        -1.16469        0.991654    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85365148     iterations=    15 aa     -1.78744         2.26566        -1.47160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55415135     iterations=    11 aa    -0.802103       -0.419486       -0.423285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28440090     iterations=     8 aa     -1.77026       -0.994732E-01   -0.123727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85365148     iterations=    13 aa     0.670346        -2.36971         1.10870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64690519     iterations=    22 aa      1.93332        -1.06649        0.460974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40523105     iterations=    19 aa     -2.24594        -2.02624        0.172274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85365148     iterations=    16 aa      1.08822       -0.285934        -1.88323    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64690519     iterations=    12 aa    -0.180960        0.990396       -0.879682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64690519     iterations=    10 aa     0.196790         1.06896        -1.53643    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86229435     iterations=    14 aa     0.813618       -0.467710        0.263990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64690519     iterations=     9 aa      2.29689         1.39785         1.40991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42554157     iterations=     7 aa      1.32771        -1.18480        -2.15575    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86229435     iterations=     9 aa     0.632858       -0.694519       -0.310156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34678668     iterations=    11 aa    -0.275126        0.188587        -1.63254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34678668     iterations=    11 aa    -0.146105        0.407302        -2.86709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58488063     iterations=    13 aa     0.277059        -1.04065         2.29523    
guidesymopt> BEST orientation guidesym value     -20.86229435     for aa     0.8136182703       -0.4677098573        0.2639899006     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2180960     RMS=    0.5648393337E-02
guidesymcheck> mean and sd:         0.4543399296        0.3421068462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7617748140        1.7617748140       -3.1991176038
guidesymcheck> mean and sd:         0.4297002506        0.3289317995 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5583689858        1.6734109365       -3.2263183197
      38        1.5992188320        2.0910328348       -2.8296058291
guidesymcheck> suggest replacing atom       38 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52923 E=     -119.6329233034 steps=   54 RMS= 0.72272E-02                               t=     3200.7
guidesymcheck> suggest replacing atom       40 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52924 E=     -119.0779507367 steps=   56 RMS= 0.76691E-02                               t=     3200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52925 E=    -119.033706238718     steps=   69 RMS= 0.70488E-02 Markov E=    -120.218095974560     t=     3200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52926 E=    -119.560710535807     steps=   61 RMS= 0.52963E-02 Markov E=    -120.218095974560     t=     3200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52927 E=    -119.370346991182     steps=  179 RMS= 0.74271E-02 Markov E=    -120.218095974560     t=     3200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52928 E=    -120.276883814214     steps=  102 RMS= 0.72756E-02 Markov E=    -120.218095974560     t=     3200.9
guidesymopt> initial guidesym value for identity orientation=    -20.32143284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86355057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57444304     iterations=    28 aa     0.351296        -1.36047         2.53989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09164700     iterations=     8 aa     -2.41267       -0.761629       -0.391703E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62203793     iterations=     6 aa     0.197145E-01     1.01795        -1.58524    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91381375     iterations=    14 aa      2.13066        0.249500       -0.821061    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86355057     iterations=    18 aa    -0.463502        -1.15316        -2.35074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64137215     iterations=    14 aa      2.23679       -0.501133        0.312509    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86355057     iterations=    21 aa    -0.911259         2.06411       -0.552388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62203793     iterations=    21 aa    -0.667418E-03     1.01249        -1.54885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86355057     iterations=    15 aa     0.980356        0.798551         2.41509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86355057     iterations=    24 aa     -1.25115        -2.71908         1.48696    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86355057     iterations=    22 aa      1.02015        0.644392E-01     1.31837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52629172     iterations=    13 aa     -1.59350        0.669456         1.81072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52629172     iterations=     9 aa     0.527951         1.36437       -0.656237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83594001     iterations=    17 aa     0.561697        -2.42238         1.06318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41360816     iterations=    22 aa    -0.100921        0.113226        -2.26381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86355057     iterations=    12 aa     0.511545         2.44288        -1.14621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86355057     iterations=    27 aa    -0.193634        -1.12422        -1.98345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86355057     iterations=    16 aa     0.222974E-01     2.39805       -0.976553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41360816     iterations=     9 aa    -0.787286         3.03081        0.189941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07620094     iterations=     6 aa     -2.18762         1.33758        0.827531    
guidesymopt> BEST orientation guidesym value     -20.91381375     for aa      2.130656862        0.2494998961       -0.8210609746     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2768838     RMS=    0.7275585733E-02
guidesymcheck> mean and sd:         0.4308201888        0.3883702859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.6140988595        2.6140988595       -3.7031719514
guidesymcheck> mean and sd:         0.4142496195        0.3010101517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52929 E=    -120.340011029005     steps=   68 RMS= 0.74939E-02 Markov E=    -120.276883814214     t=     3201.0
guidesymopt> initial guidesym value for identity orientation=    -20.55339608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07592808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32693106     iterations=     9 aa      1.33091       -0.658929         1.15152    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07592808     iterations=    12 aa     0.812007       -0.441498        0.263883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88258599     iterations=     8 aa     -1.14535         2.50470         1.04803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64755092     iterations=    21 aa    -0.140245        0.770619E-01    0.531743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75003533     iterations=     9 aa      1.56140        -1.15469         1.25132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64755092     iterations=    11 aa      2.64747         1.59744        0.236827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47224016     iterations=    12 aa      2.43636       -0.534880E-01     1.29486    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07943898     iterations=     9 aa      1.03829       -0.246714        -1.83739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64755092     iterations=    23 aa    -0.171109        0.127394E-01     1.38603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75003533     iterations=     9 aa     0.632922         1.29179       -0.833652    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07943898     iterations=    20 aa      1.00297       -0.230483E-01    -1.45684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39900582     iterations=     9 aa      1.42988       -0.434214       -0.606318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97664919     iterations=    17 aa     0.119667        -2.37407       -0.817847    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22831731     iterations=     8 aa    -0.533675       -0.980826        0.522201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75003533     iterations=    13 aa     0.484551        -1.69889        0.335935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39452074     iterations=    10 aa      1.12826        -1.68512         1.54739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07592808     iterations=     8 aa     -2.06948        0.843009        0.277959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07943898     iterations=    28 aa     0.124592        0.969360         1.25542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07592808     iterations=    16 aa     -1.89134        -1.94772         1.33591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33250714     iterations=    12 aa      1.56496       -0.244425       -0.610093E-01
guidesymopt> BEST orientation guidesym value     -21.22831731     for aa    -0.5336746547       -0.9808258897        0.5222014111     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3400110     RMS=    0.7493866881E-02
guidesymcheck> mean and sd:         0.4158922958        0.3295083492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6135006315        1.6135006315       -3.5131065038
guidesymcheck> mean and sd:         0.4359344242        0.4345505755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.9056985050        3.2729718704       -3.6968475128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52930 E=    -120.546850586880     steps=   96 RMS= 0.77569E-02 Markov E=    -120.340011029005     t=     3201.1
guidesymopt> initial guidesym value for identity orientation=    -20.44861522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86344818    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82020823     iterations=    18 aa     -1.17685        -1.91384        0.304090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71127350     iterations=    12 aa    -0.763672        0.406157        0.899819E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82020823     iterations=    14 aa     -2.38411        0.424469       -0.942568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47228877     iterations=    14 aa      2.02291        -2.37598       -0.131288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58781017     iterations=     9 aa     0.716907         1.73297        0.820742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47228877     iterations=    14 aa     0.349367         3.07098        0.109563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47228877     iterations=    16 aa      1.26835         2.79824        0.805599E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69951566     iterations=    13 aa    -0.448456        0.801335       -0.656022    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47228877     iterations=    19 aa     -2.87372        -1.46950        0.247883E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82020823     iterations=    28 aa     0.797068        0.457785       -0.406394    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86344818     iterations=    19 aa     0.385326        -1.00974       -0.877420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82020823     iterations=    24 aa      1.03545       -0.501985        -2.17850    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09445381     iterations=    16 aa      2.00482        0.618418       -0.577524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82020823     iterations=    10 aa     0.774727        0.490110       -0.327042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35588540     iterations=    12 aa     0.842432        0.759109       -0.326987E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82020823     iterations=    22 aa    -0.739756        -2.16266        0.538853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71127350     iterations=    14 aa     0.951042        -2.16217       -0.632937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22740175     iterations=    12 aa      1.48713        0.497626E-01   -0.794024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35588540     iterations=    12 aa      1.28286       -0.592972        -2.05634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10021399     iterations=    11 aa     -2.12492        0.477106       -0.638278    
guidesymopt> BEST orientation guidesym value     -21.09445381     for aa      2.004824731        0.6184184539       -0.5775238041     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5468506     RMS=    0.7756850147E-02
guidesymcheck> mean and sd:         0.4376928300        0.4313546307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.9097501798        2.9097501798       -3.7773463067
guidesymcheck> mean and sd:         0.4264538965        0.3552137675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1712493799        2.3283992570       -3.6353697876
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52931 E=    -120.169224422868     steps=   73 RMS= 0.75415E-02 Markov E=    -120.546850586880     t=     3201.2
guidesymopt> initial guidesym value for identity orientation=    -20.30061018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96775621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30557195     iterations=     8 aa     -1.04862        -1.63464        -1.28346    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20950908     iterations=    13 aa      2.22117       -0.791051        -1.26140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40694197     iterations=     8 aa    -0.119586        0.128459       -0.262180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72442772     iterations=     9 aa     -1.31048        -2.01846        0.219966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83154133     iterations=    15 aa      1.06719       -0.247080        0.818080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39886834     iterations=     8 aa     0.131420       -0.211205         3.10094    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19353433     iterations=     7 aa    -0.369339        -2.83482        0.265682    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88351775     iterations=    18 aa     0.285024        0.917339        0.980767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29755704     iterations=    10 aa      1.40211       -0.634063       -0.974783E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88351775     iterations=    13 aa    -0.125864         1.05496         1.74614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74899713     iterations=    15 aa     0.945777        -1.90435       -0.212936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96775621     iterations=    17 aa    -0.799255        -1.08223        -2.79138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82949964     iterations=    11 aa      2.07484       -0.909713        0.177297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83154133     iterations=    25 aa    -0.183991         2.22667       -0.946967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34872656     iterations=    17 aa     -1.75433        0.551639         2.36752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82949964     iterations=    13 aa     -1.35209        -2.43581        -1.31179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14504502     iterations=    10 aa     -1.54826         1.33128        0.990964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27344329     iterations=     9 aa     0.986712         1.57968       -0.292080    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36987776     iterations=     9 aa      1.07611       -0.246615       -0.920598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38221609     iterations=     9 aa     0.491714        -1.89762       -0.946110    
guidesymopt> BEST orientation guidesym value     -21.20950908     for aa      2.221168353       -0.7910511524        -1.261398213     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1692244     RMS=    0.7541507319E-02
guidesymcheck> mean and sd:         0.4224191939        0.3829705497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.3957330048        2.3957330048       -3.7941823990
guidesymcheck> mean and sd:         0.4137649734        0.3688172497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.2395636466        2.3307412483       -3.6087557578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52932 E=    -119.519890013199     steps=   60 RMS= 0.55885E-02 Markov E=    -120.169224422868     t=     3201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52933 E=    -120.511733884441     steps=  183 RMS= 0.55582E-02 Markov E=    -120.169224422868     t=     3201.4
guidesymopt> initial guidesym value for identity orientation=    -20.17624339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74595508    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77618479     iterations=    12 aa      2.37984        0.982461E-01    0.750274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68272699     iterations=     9 aa    -0.652641         2.06900       -0.677011    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81631231     iterations=     8 aa      2.24221        0.931682E-01   -0.896354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53623423     iterations=    11 aa     0.360733         2.22982         1.21700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29549107     iterations=     9 aa      1.77378        0.780563E-01    -2.12786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01827543     iterations=    11 aa     0.819826E-01     1.44938        -1.70172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23660494     iterations=     7 aa    -0.989449         2.59508        -1.25391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92585960     iterations=    14 aa      1.60243        -1.15402        -2.09650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39135760     iterations=    11 aa      1.77317        0.674965       -0.563344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98155220     iterations=     9 aa    -0.280043        0.316220         1.43705    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81631231     iterations=    12 aa      1.03905         1.84439        0.289790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43529852     iterations=    17 aa    -0.221468E-01    0.325132         2.20199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23660494     iterations=     8 aa     0.836721        0.168142       -0.971115E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74595508     iterations=     7 aa    -0.478836        -2.23016        0.668901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11368212     iterations=     9 aa     -1.67572       -0.568507       -0.372358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27644062     iterations=     7 aa      1.25035        0.653933         1.53814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25641506     iterations=    12 aa     0.602764         2.18156         2.07696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23660494     iterations=     6 aa     0.609090       -0.912222        -2.27657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21193699     iterations=     9 aa     -2.03748       -0.397570E-01    -2.02749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25641506     iterations=     6 aa     0.330727         2.04355        -2.24915    
guidesymopt> BEST orientation guidesym value     -20.81631231     for aa      2.242212889        0.9316819152E-01   -0.8963538015     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5117339     RMS=    0.5558202017E-02
guidesymcheck> mean and sd:         0.5036302655        0.5211191197 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        3.6231883900        3.6231883900       -3.5939465450
guidesymcheck> mean and sd:         0.4525386230        0.3939083463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.5805150835        2.7883546610       -3.2561344999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52934 E=    -119.641693802627     steps=   71 RMS= 0.59726E-02 Markov E=    -120.511733884441     t=     3201.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52935 E=    -119.131754339921     steps=   88 RMS= 0.64743E-02 Markov E=    -120.511733884441     t=     3201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52936 E=    -119.991468787568     steps=   89 RMS= 0.79352E-02 Markov E=    -120.511733884441     t=     3201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52937 E=    -118.713712716495     steps=  116 RMS= 0.75960E-02 Markov E=    -120.511733884441     t=     3201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52938 E=    -120.510695730742     steps=  124 RMS= 0.69974E-02 Markov E=    -120.511733884441     t=     3201.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52939 E=    -120.259927714087     steps=  106 RMS= 0.79255E-02 Markov E=    -120.510695730742     t=     3201.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52940 E=    -119.905087635498     steps=   71 RMS= 0.69966E-02 Markov E=    -120.510695730742     t=     3201.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52941 E=    -120.510463686729     steps=   64 RMS= 0.68515E-02 Markov E=    -120.510695730742     t=     3201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52942 E=    -120.170929003872     steps=   85 RMS= 0.72882E-02 Markov E=    -120.510463686729     t=     3201.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52943 E=    -119.370827619227     steps=  149 RMS= 0.63390E-02 Markov E=    -120.510463686729     t=     3202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52944 E=    -119.826651580612     steps=   91 RMS= 0.54129E-02 Markov E=    -120.510463686729     t=     3202.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52945 E=    -119.961261114995     steps=  116 RMS= 0.66876E-02 Markov E=    -120.510463686729     t=     3202.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52946 E=    -120.453001278357     steps=   56 RMS= 0.76713E-02 Markov E=    -120.510463686729     t=     3202.1
guidesymopt> initial guidesym value for identity orientation=    -20.05305875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16621893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06573448     iterations=    17 aa     -2.56537       -0.829857E-01     1.53621    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19072687     iterations=     8 aa    -0.993774        0.996657        -1.55834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07894936     iterations=     9 aa    -0.738796        -1.72633         2.15871    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72967812     iterations=    13 aa    -0.691208        0.536405        0.140529E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83161745     iterations=    16 aa     0.824181         2.04569        0.435075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06573448     iterations=    20 aa     0.860730       -0.781770         1.17176    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05720788     iterations=    10 aa     -1.38224         1.61306         1.40024    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83161745     iterations=    19 aa      1.01775        -3.08071        -1.51191    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83161745     iterations=    13 aa    -0.782638       -0.579375       -0.306670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07894936     iterations=     8 aa      1.71923        0.457923        0.702112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96341644     iterations=    14 aa     -2.19438         1.36061       -0.549462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92578589     iterations=    12 aa     0.627979E-01    -1.78754        -2.41637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72967812     iterations=    15 aa    -0.500266        -2.49382        -1.06084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69806787     iterations=    12 aa    -0.242047        -2.32911        0.765639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19072687     iterations=    15 aa    -0.984315       -0.861231         1.02287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66246619     iterations=    13 aa     0.723512       -0.735261       -0.155842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34654938     iterations=    15 aa      1.67406        0.907521       -0.383364E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83161745     iterations=    18 aa      1.86598         1.14025       -0.290946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41131946     iterations=     7 aa      1.06158        -1.51391         1.10663    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83161745     iterations=    14 aa     0.572169        -3.35989        -1.44495    
guidesymopt> BEST orientation guidesym value     -20.83161745     for aa    -0.7826377025       -0.5793750229       -0.3066701201     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4530013     RMS=    0.7671303903E-02
guidesymcheck> mean and sd:         0.4542375081        0.4006359840 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.3847664144        2.3847664144       -3.0966227604
guidesymcheck> mean and sd:         0.4298388027        0.3274619620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52947 E=    -119.943145564982     steps=   75 RMS= 0.78163E-02 Markov E=    -120.453001278357     t=     3202.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52948 E=    -120.453812846799     steps=   84 RMS= 0.79567E-02 Markov E=    -120.453001278357     t=     3202.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52949 E=    -119.028029411574     steps=   94 RMS= 0.65716E-02 Markov E=    -120.453812846799     t=     3202.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52950 E=    -120.420261540217     steps=   58 RMS= 0.78238E-02 Markov E=    -120.453812846799     t=     3202.3
guidesymopt> initial guidesym value for identity orientation=    -19.96104498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80693699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68813977     iterations=    16 aa    -0.863039E-01    0.970214        -1.42891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14099888     iterations=    10 aa     0.261176        0.102088       -0.388334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50605882     iterations=     6 aa    -0.809142         2.21275         1.66213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77408315     iterations=    21 aa    -0.930365         1.93321       -0.468449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93888371     iterations=     9 aa     0.442836        -1.61826       -0.901876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77408315     iterations=    12 aa     -2.23767       -0.305215E-01    0.856709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10368060     iterations=     7 aa     -1.42455        -1.30995         1.06316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18170590     iterations=     8 aa     -1.60448         1.06420         2.37170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31401471     iterations=     9 aa     0.284079        -1.67181        0.437388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64500018     iterations=    10 aa     -1.81066        -1.18179       -0.191926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67269395     iterations=     9 aa      1.77393         1.19045        0.299022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31401471     iterations=     9 aa      1.13457         1.07983        -1.10546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07234998     iterations=     7 aa     -2.99959       -0.568822        0.888487E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64500018     iterations=     7 aa     -1.05595        -1.90641        0.368864    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80693699     iterations=    17 aa     0.507456        -1.09784         2.13469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14099888     iterations=     8 aa     -2.58354        -1.23742       -0.486401E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31401471     iterations=    14 aa     -1.58257       -0.984618        -1.30396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16635019     iterations=    15 aa      2.90351       -0.984950       -0.302996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64500018     iterations=    13 aa      1.11474       -0.576245        -2.19559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18170590     iterations=    14 aa      1.71446       -0.764485        -2.30192    
guidesymopt> BEST orientation guidesym value     -20.80693699     for aa     0.5074563870        -1.097840297         2.134686625     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4202615     RMS=    0.7823830525E-02
guidesymcheck> mean and sd:         0.4770077243        0.4373194419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2992323134        2.2992323134       -3.2491030225
guidesymcheck> mean and sd:         0.4609084427        0.4080819916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1323717151        2.3361359356       -3.2791389858
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52951 E=    -120.006826783553     steps=   64 RMS= 0.72104E-02 Markov E=    -120.420261540217     t=     3202.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52952 E=    -120.418102287529     steps=   83 RMS= 0.62976E-02 Markov E=    -120.420261540217     t=     3202.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52953 E=    -120.463704594090     steps=   60 RMS= 0.70827E-02 Markov E=    -120.418102287529     t=     3202.5
guidesymopt> initial guidesym value for identity orientation=    -20.00489810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69526422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16077218     iterations=    10 aa     -2.25544       -0.464896       -0.529524E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98842117     iterations=     6 aa    -0.279362       -0.293688        0.636373E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12124851     iterations=    16 aa      1.25548        -2.92607        0.150784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56628181     iterations=    10 aa      2.04887         1.09534       -0.100848    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11844704     iterations=     9 aa      1.81470        0.588590        0.270278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58690403     iterations=    13 aa     -1.10317       -0.389617         2.15513    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69526422     iterations=    10 aa      1.12146        0.136501         1.50485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07311389     iterations=     8 aa      2.18447         1.03652        -1.72268    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74259643     iterations=    14 aa     -1.01845       -0.118990        -1.34259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21961971     iterations=    10 aa      1.22709        0.729314       -0.875686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11844704     iterations=     8 aa      1.79818        0.646589        0.312893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11844704     iterations=    12 aa     0.998647        -2.05043        -1.54046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69526422     iterations=    13 aa     -1.98846        -1.72028         1.44301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49540535     iterations=    10 aa    -0.999338       -0.443507       -0.228422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07311389     iterations=    19 aa    -0.594639        -1.22083        -1.28240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23234782     iterations=    14 aa    -0.965434         1.57759         1.11299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58690403     iterations=    25 aa     -1.10319       -0.554342         2.37309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62479298     iterations=    17 aa    -0.573468        0.656548       -0.307618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37570542     iterations=    13 aa    -0.900876         1.27512         1.07921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07311389     iterations=    12 aa    -0.677359        -1.19962        -1.38371    
guidesymopt> BEST orientation guidesym value     -20.74259643     for aa     -1.018449614       -0.1189904454        -1.342585669     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4637046     RMS=    0.7082653228E-02
guidesymcheck> mean and sd:         0.4817728261        0.4244786658 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.4492830349        2.4492830349       -3.2808517727
guidesymcheck> mean and sd:         0.4933086574        0.4571955686 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        2.1920289854        3.0450531152       -3.7039387028
      58        2.1958457829        2.3266672779       -3.1738263369
guidesymcheck> suggest replacing atom       58 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52954 E=     -119.5078110768 steps=  119 RMS= 0.66700E-02                               t=     3202.6
guidesymcheck> suggest replacing atom       19 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      52955 E=     -119.2964101961 steps=   94 RMS= 0.73960E-02                               t=     3202.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52956 E=    -119.060300212742     steps=  108 RMS= 0.58022E-02 Markov E=    -120.463704594090     t=     3202.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52957 E=    -120.464179197019     steps=   73 RMS= 0.64913E-02 Markov E=    -120.463704594090     t=     3202.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52958 E=    -120.042881293965     steps=   79 RMS= 0.57163E-02 Markov E=    -120.464179197019     t=     3202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52959 E=    -120.029468124758     steps=   75 RMS= 0.75506E-02 Markov E=    -120.464179197019     t=     3202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52960 E=    -120.523109043812     steps=   82 RMS= 0.57752E-02 Markov E=    -120.464179197019     t=     3202.9
guidesymopt> initial guidesym value for identity orientation=    -20.09684156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14121523    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22581861     iterations=     8 aa      1.19013         2.68019        0.910555E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46074515     iterations=     6 aa    -0.867293        -1.48522       -0.668229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05526206     iterations=    16 aa     -1.38759       -0.111213E-01    0.183514    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96661613     iterations=     8 aa      1.05657        0.757268E-01    -1.19719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22581861     iterations=     7 aa     -2.61210         1.75717        0.340146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21854250     iterations=    11 aa      1.11926        0.798101        0.857045E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76757936     iterations=    12 aa    -0.898821        0.468997        -2.05251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76206560     iterations=    17 aa     -1.81212         1.08280        0.277966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01961022     iterations=    14 aa     0.366816        0.346316        -1.59368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77305516     iterations=    20 aa     0.577827         2.30381         1.08551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86314135     iterations=    17 aa    -0.541477        0.753636       -0.928077E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18195873     iterations=     7 aa     -1.18187        0.562817       -0.972924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76206560     iterations=     7 aa     0.476367       -0.948188       -0.607917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14121523     iterations=     7 aa     -2.83426         1.22673       -0.923001E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96661613     iterations=    15 aa     0.925904        0.394420       -0.595351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21854250     iterations=     8 aa     -1.73924         1.18759        -1.58913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05526206     iterations=    12 aa    -0.993998        -1.26172         1.63464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18195873     iterations=     9 aa     0.590822        -2.36531        -1.74195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13983360     iterations=    17 aa     0.869967         1.59014        -1.24921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26342175     iterations=     9 aa     -1.16658         2.49006        -1.19603    
guidesymopt> BEST orientation guidesym value     -20.96661613     for aa     0.9259036958        0.3944195003       -0.5953511409     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5231090     RMS=    0.5775183652E-02
guidesymcheck> mean and sd:         0.4257241132        0.3401955604 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4456411235        0.3714085602 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52961 E=    -119.215738754133     steps=   67 RMS= 0.79026E-02 Markov E=    -120.523109043812     t=     3203.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52962 E=    -119.214291662094     steps=  209 RMS= 0.72002E-02 Markov E=    -120.523109043812     t=     3203.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52963 E=    -119.451637930893     steps=  103 RMS= 0.71328E-02 Markov E=    -120.523109043812     t=     3203.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52964 E=    -119.976311036279     steps=  139 RMS= 0.72927E-02 Markov E=    -120.523109043812     t=     3203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52965 E=    -120.523699637093     steps=   54 RMS= 0.54709E-02 Markov E=    -120.523109043812     t=     3203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52966 E=    -119.138610757761     steps=  137 RMS= 0.42288E-02 Markov E=    -120.523699637093     t=     3203.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52967 E=    -119.475076763562     steps=   99 RMS= 0.79244E-02 Markov E=    -120.523699637093     t=     3203.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52968 E=    -119.207713539246     steps=  220 RMS= 0.78363E-02 Markov E=    -120.523699637093     t=     3203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52969 E=    -120.366491725744     steps=  103 RMS= 0.79763E-02 Markov E=    -120.523699637093     t=     3203.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52970 E=    -120.033842202181     steps=   74 RMS= 0.52696E-02 Markov E=    -120.523699637093     t=     3203.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52971 E=    -119.335798259624     steps=  119 RMS= 0.77116E-02 Markov E=    -120.523699637093     t=     3203.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52972 E=    -118.594036321201     steps=   72 RMS= 0.71575E-02 Markov E=    -120.523699637093     t=     3203.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52973 E=    -120.054984158339     steps=   86 RMS= 0.60992E-02 Markov E=    -120.523699637093     t=     3203.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52974 E=    -120.367623561448     steps=   88 RMS= 0.68298E-02 Markov E=    -120.523699637093     t=     3203.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52975 E=    -119.887744090777     steps=  110 RMS= 0.67654E-02 Markov E=    -120.523699637093     t=     3203.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52976 E=    -120.523573451843     steps=   57 RMS= 0.52375E-02 Markov E=    -120.523699637093     t=     3203.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52977 E=    -120.524009834243     steps=   57 RMS= 0.72596E-02 Markov E=    -120.523573451843     t=     3203.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52978 E=    -120.570924125231     steps=   65 RMS= 0.49972E-02 Markov E=    -120.524009834243     t=     3204.0
guidesymopt> initial guidesym value for identity orientation=    -20.26078950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33631596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19026880     iterations=    26 aa     -1.92232       -0.676108         1.06090    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75734598     iterations=    10 aa     -2.25143       -0.323871         1.09605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26368682     iterations=    12 aa     0.139935       -0.303845        -3.02610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93922227     iterations=    16 aa     -2.20823       -0.329218       -0.692072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93119384     iterations=    11 aa    -0.677458       -0.670130       -0.913365E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33631596     iterations=     9 aa     0.104033        0.397125E-02     2.08162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07156349     iterations=    16 aa    -0.767410         1.29491       -0.327949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04551623     iterations=    16 aa     0.936038        -1.01932       -0.980961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75734598     iterations=     8 aa     0.464479       -0.993277       -0.609179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33631596     iterations=    15 aa     0.423097E-01   -0.752546E-01   -0.110347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08927229     iterations=    15 aa    -0.870002        -1.73491         1.18399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35850857     iterations=    12 aa    -0.181389        -2.31906        -1.82003    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93922227     iterations=    17 aa     -1.87165         2.04859        -1.50513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91117848     iterations=     6 aa    -0.143983         2.90826       -0.591053    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93119384     iterations=    11 aa      1.86752         1.17293       -0.301946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54616204     iterations=    10 aa      2.14933       -0.229014        -2.18583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04588454     iterations=    12 aa      1.12253         1.42201         1.95103    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93922227     iterations=    13 aa    -0.213113         1.14574         1.80593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75734598     iterations=     8 aa     -2.24980       -0.701642         1.25347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25423047     iterations=    10 aa     -1.59437         1.09108        0.966531    
guidesymopt> BEST orientation guidesym value     -20.93922227     for aa     -1.871651502         2.048585841        -1.505131227     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5709241     RMS=    0.4997235990E-02
guidesymcheck> mean and sd:         0.4688615843        0.4148799854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.6131408775        2.6131408775       -3.7513505772
guidesymcheck> mean and sd:         0.4377977892        0.3308608549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4998227222        2.8061972245       -3.6785156960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52979 E=    -120.367142769343     steps=   70 RMS= 0.57416E-02 Markov E=    -120.570924125231     t=     3204.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52980 E=    -120.347509457510     steps=   84 RMS= 0.74651E-02 Markov E=    -120.570924125231     t=     3204.1
guidesymopt> initial guidesym value for identity orientation=    -20.25351479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25405568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82377872     iterations=     9 aa      1.09251        0.539138         2.13671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02587564     iterations=     9 aa      1.29286        -1.79285        0.681203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26361191     iterations=    10 aa     -2.38573       -0.680033        0.373011E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82377872     iterations=    20 aa    -0.183577         2.29871       -0.844294    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90306695     iterations=    11 aa     0.595292        -1.05350         2.42806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16723880     iterations=    14 aa     0.928476         1.54955         1.61324    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99485816     iterations=    19 aa    -0.895242        -1.97550        0.443955    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99485816     iterations=    14 aa    -0.615829        -2.11047        0.603921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90306695     iterations=     9 aa      2.21419        0.596986       -0.522221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87793378     iterations=     9 aa     0.492561       -0.108108        0.394544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99844464     iterations=    11 aa      1.96511        0.667663         2.60811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90306695     iterations=     7 aa     0.936185       -0.999099         2.82746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93035810     iterations=     6 aa     0.295294         1.62611        -2.60123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82377872     iterations=    17 aa     -2.11107        0.656853        0.478980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90306695     iterations=    17 aa    -0.657763         2.42243         1.07375    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99485816     iterations=    12 aa     -1.79820        -1.16710       -0.220851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88778300     iterations=    10 aa      2.26561       -0.324608        0.817656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25405568     iterations=    15 aa     -2.44263        -1.98836        0.494764E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90306695     iterations=     9 aa     0.383749        -1.05892         2.13751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77215753     iterations=    10 aa    -0.771173E-01    -1.15092         1.28983    
guidesymopt> BEST orientation guidesym value     -20.99485816     for aa     -1.798203382        -1.167098153       -0.2208510802     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3475095     RMS=    0.7465087226E-02
guidesymcheck> mean and sd:         0.4430924152        0.3947961471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.5100949086        2.5100949086       -3.6711233615
guidesymcheck> mean and sd:         0.4162082730        0.3077267901 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4506358274        1.6404115017       -3.5623325924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52981 E=    -119.622976395594     steps=   78 RMS= 0.46657E-02 Markov E=    -120.347509457510     t=     3204.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52982 E=    -120.552797734233     steps=   78 RMS= 0.59992E-02 Markov E=    -120.347509457510     t=     3204.2
guidesymopt> initial guidesym value for identity orientation=    -20.24929096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24937853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03761157     iterations=    19 aa      2.72721        -1.38907         1.60401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30861645     iterations=     8 aa     -1.46042        -1.90969         1.61080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79970167     iterations=    10 aa    -0.832801         2.04708       -0.512560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57848339     iterations=    21 aa      1.21152       -0.398460E-01     1.84718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92222669     iterations=    13 aa      2.16119        0.705433       -0.462331    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82014651     iterations=    27 aa      2.04548       -0.817912        0.507747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58521641     iterations=    11 aa     0.728971         1.33147       -0.628039    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03761157     iterations=    11 aa      2.14332        -1.84300         1.55890    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03761157     iterations=    16 aa    -0.142561        -2.25195        0.839087    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03761157     iterations=     9 aa     -2.03376       -0.756015       -0.484715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92222669     iterations=     9 aa    -0.668097E-01     2.39762        0.884040    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82014651     iterations=    16 aa     -1.11959       -0.102418         1.66473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86765360     iterations=    12 aa     0.434301        0.523383         2.64270    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87560816     iterations=    15 aa      1.54729         1.43831        0.386658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87560816     iterations=    14 aa     -1.05857        0.574581        -1.65655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87560816     iterations=     5 aa    -0.872299       -0.597752        0.312144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20875364     iterations=    12 aa    -0.642955        -1.72080         2.21875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58521641     iterations=     9 aa     0.252971         1.46499       -0.969022E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27389080     iterations=     8 aa      1.66283        0.115091        -1.60952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58521641     iterations=    12 aa    -0.465049        -1.59585       -0.262031    
guidesymopt> BEST orientation guidesym value     -21.03761157     for aa    -0.1425609873        -2.251953831        0.8390866319     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5527977     RMS=    0.5999206602E-02
guidesymcheck> mean and sd:         0.4312388598        0.3960338797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.3364677361        2.3364677361       -3.6834086484
guidesymcheck> mean and sd:         0.4035992593        0.3063413790 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52983 E=    -120.508564619853     steps=   94 RMS= 0.74206E-02 Markov E=    -120.552797734233     t=     3204.3
guidesymopt> initial guidesym value for identity orientation=    -20.30308855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96346675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26364198     iterations=     7 aa     -1.35978       -0.239562E-01    0.406924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22907754     iterations=    11 aa      1.17717         1.22398        0.545985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86615448     iterations=    14 aa    -0.464194        0.814158       -0.552912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58862813     iterations=     9 aa    -0.530629        -1.51695       -0.378999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38723446     iterations=    16 aa     -2.01808        0.628408        0.958619E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86615448     iterations=    18 aa      2.10632         1.70246         1.33630    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05153898     iterations=    10 aa      1.70650        -1.86309        -1.51410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09501003     iterations=     6 aa    -0.713980        -1.99560         1.34648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43892041     iterations=     7 aa      2.23997        -1.53920         1.20361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75145531     iterations=    21 aa     -1.05576         1.75728       -0.356260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58862813     iterations=    13 aa      2.09288        0.333882E-01    -2.13000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86615448     iterations=     8 aa      2.30329         1.11190         1.18915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52092817     iterations=    12 aa    -0.132892       -0.143835       -0.101353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52092817     iterations=    14 aa    -0.112560       -0.160419        0.165850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69389644     iterations=    16 aa    -0.369144         2.21832       -0.419115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86908760     iterations=    17 aa     0.414401        -2.33523         1.03791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30083745     iterations=     7 aa    -0.563205        -1.31725         1.62171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26364198     iterations=    11 aa     0.388630        -2.09404        -1.56288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96346675     iterations=    11 aa     -1.00594       -0.738769E-01    -1.22543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96346675     iterations=    12 aa     -1.86528         2.08069         1.41998    
guidesymopt> BEST orientation guidesym value     -21.05153898     for aa      1.706502398        -1.863086762        -1.514098406     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5085646     RMS=    0.7420637404E-02
guidesymcheck> mean and sd:         0.4268907856        0.3911281951 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9307688497        1.9307688497       -3.6931039254
guidesymcheck> mean and sd:         0.4372287939        0.4154746653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.3575437529        4.2883126026       -3.6931039254
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52984 E=    -120.408355448159     steps=   90 RMS= 0.66178E-02 Markov E=    -120.508564619853     t=     3204.4
guidesymopt> initial guidesym value for identity orientation=    -20.21673499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10833946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89718004     iterations=    10 aa      1.10502         2.31876        -1.31520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46272692     iterations=    11 aa    -0.114685       -0.168833        0.115966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21809950     iterations=     9 aa    -0.260708        0.175695         1.97024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89718004     iterations=    14 aa     -2.05754        -1.65072         1.38203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89718004     iterations=    10 aa     -2.29595       -0.963509E-01    0.843816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92139194     iterations=    22 aa      2.28455       -0.349096        0.856857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42233366     iterations=    10 aa      1.97609       -0.607996         1.93530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71503632     iterations=     9 aa     0.782902        -2.22026       -0.693071    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89718004     iterations=    16 aa      1.09661        0.222493         1.67326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31564921     iterations=    12 aa      1.13103         1.63732       -0.444689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25509765     iterations=    16 aa    -0.138843        -3.10358        0.126408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92139194     iterations=    15 aa      1.25010        -1.77472       -0.300436E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21809950     iterations=    10 aa      1.36252        -2.56343        0.186772    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10833946     iterations=    11 aa      1.20429        -1.29368         2.89222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42233366     iterations=     7 aa    -0.842477        -1.42804       -0.705379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22792684     iterations=     7 aa    -0.155429        -2.33026        -1.81633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95341359     iterations=    12 aa     0.128306        -2.32197        0.900334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46272692     iterations=     8 aa    -0.185221         2.97546        0.200513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22792684     iterations=    11 aa     0.735430         2.26075         1.86022    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10833946     iterations=    12 aa     -1.17677        0.456137        -1.72684    
guidesymopt> BEST orientation guidesym value     -21.10833946     for aa     -1.176768805        0.4561366714        -1.726838566     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4083554     RMS=    0.6617780812E-02
guidesymcheck> mean and sd:         0.4077525235        0.3573028713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4021046194        0.3673187137 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8803234105        3.0544941776       -3.7080801308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52985 E=    -120.070712929178     steps=   88 RMS= 0.78179E-02 Markov E=    -120.408355448159     t=     3204.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52986 E=    -119.209124248944     steps=  124 RMS= 0.54089E-02 Markov E=    -120.408355448159     t=     3204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52987 E=    -120.263912393623     steps=   88 RMS= 0.51845E-02 Markov E=    -120.408355448159     t=     3204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52988 E=    -119.604709455015     steps=   67 RMS= 0.70599E-02 Markov E=    -120.408355448159     t=     3204.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52989 E=    -120.059111500869     steps=   86 RMS= 0.57148E-02 Markov E=    -120.408355448159     t=     3204.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52990 E=    -119.448115007740     steps=   75 RMS= 0.75037E-02 Markov E=    -120.408355448159     t=     3204.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52991 E=    -119.382812984232     steps=   86 RMS= 0.79942E-02 Markov E=    -120.408355448159     t=     3204.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52992 E=    -120.407027921581     steps=   61 RMS= 0.71424E-02 Markov E=    -120.408355448159     t=     3204.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52993 E=    -118.810733203876     steps=  114 RMS= 0.77439E-02 Markov E=    -120.407027921581     t=     3204.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52994 E=    -119.763663706904     steps=  158 RMS= 0.66186E-02 Markov E=    -120.407027921581     t=     3205.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52995 E=    -120.403957886788     steps=   62 RMS= 0.79602E-02 Markov E=    -120.407027921581     t=     3205.0
guidesymopt> initial guidesym value for identity orientation=    -20.26544384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13906830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00744834     iterations=     7 aa     -1.07901       -0.854667        -1.77731    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13906830     iterations=    13 aa     -2.44279         1.78486         1.72312    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13906830     iterations=    13 aa    -0.293097        -1.13666         1.27302    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90375610     iterations=    14 aa     -2.32163       -0.356859        0.954431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90375610     iterations=    11 aa     0.684382         2.37393        -1.17836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91195049     iterations=    14 aa     0.162880        -2.47415        0.958661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32863178     iterations=     8 aa    -0.829228E-01   -0.710047        0.576243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36623033     iterations=     8 aa     -1.02873         1.83360        0.989179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23773468     iterations=     7 aa      1.17946         1.22219         1.28748    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47300323     iterations=     6 aa      2.14747         2.00864       -0.528184E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98600352     iterations=    10 aa     -2.30765       -0.104893       -0.840043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93732423     iterations=    18 aa     0.602520E-01     1.05118        -1.29588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73861023     iterations=    10 aa      1.92743         1.85501         1.23177    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13906830     iterations=    16 aa    -0.250835        -1.15755         1.34142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98600352     iterations=    14 aa    -0.682862        -2.11270        0.504217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30443752     iterations=     7 aa     0.676359E-01   -0.274039E-01    -1.52303    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13906830     iterations=    17 aa     0.963920         1.87979        0.600628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47300323     iterations=     5 aa    -0.253917        0.797546E-01    -2.45503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98600352     iterations=    15 aa    -0.759974         1.07744         2.46353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90375610     iterations=    15 aa     0.647130         2.37587        -1.16608    
guidesymopt> BEST orientation guidesym value     -21.13906830     for aa    -0.9296007711         1.321401182        -2.679890097     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4039579     RMS=    0.7960195345E-02
guidesymcheck> mean and sd:         0.4008648251        0.3512077736 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4001833533        0.3714875640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.9192129538        3.0155092886       -3.6876660469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52996 E=    -119.746107059954     steps=   90 RMS= 0.60255E-02 Markov E=    -120.403957886788     t=     3205.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52997 E=    -120.579851721559     steps=   85 RMS= 0.65982E-02 Markov E=    -120.403957886788     t=     3205.1
guidesymopt> initial guidesym value for identity orientation=    -20.47645680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56296042    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92047243     iterations=    12 aa     -2.43137       -0.150397        0.988964    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44076245     iterations=     8 aa      1.32263       -0.444484E-01    0.363800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18087402     iterations=    13 aa      1.74140       -0.190658         1.07702    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03973307     iterations=     9 aa    -0.711820        -2.33318       -0.979947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69219087     iterations=     9 aa      1.35835        -1.19006         1.29320    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03973307     iterations=    12 aa     -1.81034        -1.99275        -1.30282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57100762     iterations=    11 aa     0.251084         2.38189        0.341014    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25350278     iterations=    21 aa    -0.438129       -0.956520        0.946694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56296042     iterations=    11 aa     0.428604E-01   -0.754037E-01    -2.60591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33889608     iterations=    11 aa      1.68081        -1.02649       -0.992177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16645908     iterations=     6 aa    -0.431996       -0.391378        -2.66287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23622071     iterations=     9 aa     -1.82032         2.13914        -1.37624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32703717     iterations=     8 aa     -1.37417        0.333593       -0.134296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56296042     iterations=    12 aa     0.511803E-01    0.421315E-01    0.877925    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25350278     iterations=     9 aa    -0.874642       -0.505390       -0.178306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69219087     iterations=    11 aa      1.09536         1.20045        -1.14651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23622071     iterations=    11 aa     0.600322        0.690849        0.308520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03973307     iterations=    16 aa     -2.96777       -0.973291        -1.44359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03973307     iterations=    22 aa     0.160568         1.00412        -1.51434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23622071     iterations=     7 aa     0.509085        -2.45112         1.08547    
guidesymopt> BEST orientation guidesym value     -21.25350278     for aa    -0.4381289295       -0.9565197995        0.9466939555     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5798517     RMS=    0.6598214820E-02
guidesymcheck> mean and sd:         0.4144296248        0.3869518509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7780360669        1.7780360669       -3.5504938494
guidesymcheck> mean and sd:         0.3975740483        0.3400120936 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7780360669        2.4243628373       -3.1354596522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52998 E=    -120.436978164100     steps=   76 RMS= 0.63768E-02 Markov E=    -120.579851721559     t=     3205.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      52999 E=    -120.076074011284     steps=  124 RMS= 0.56836E-02 Markov E=    -120.579851721559     t=     3205.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53000 E=    -119.713298338874     steps=   75 RMS= 0.63639E-02 Markov E=    -120.579851721559     t=     3205.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53001 E=    -119.247816108823     steps=  103 RMS= 0.62201E-02 Markov E=    -120.579851721559     t=     3205.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53002 E=    -119.873429244927     steps=   86 RMS= 0.65626E-02 Markov E=    -120.579851721559     t=     3205.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53003 E=    -120.688691345677     steps=   88 RMS= 0.72209E-02 Markov E=    -120.579851721559     t=     3205.5
guidesymopt> initial guidesym value for identity orientation=    -20.45988755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50860415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08772979     iterations=    16 aa     -2.40273        0.483677        -1.02287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00290694     iterations=     7 aa     0.122146        -2.31381       -0.636860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00290694     iterations=    13 aa      2.44298        0.897185E-01    0.970456    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09422014     iterations=    13 aa     0.146329        0.978160         1.41979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84165371     iterations=    13 aa     0.669635       -0.625510       -0.126064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32552665     iterations=    15 aa     -1.80643        0.257333        0.137666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00290694     iterations=    13 aa    -0.349543        0.846037       -0.486127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83801215     iterations=    11 aa    -0.509874         2.21763       -0.451239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00290694     iterations=     9 aa     -1.44428        -2.15797        -1.19603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00290694     iterations=    19 aa     -2.16607        -1.77335        -1.36121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83801215     iterations=    10 aa    -0.833978E-01   -0.982465        -1.35259    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11368844     iterations=    15 aa     -1.06403        0.427629        -1.90966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30005922     iterations=     6 aa     -1.42099        0.168843        0.213446E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08250831     iterations=    20 aa      1.82043        0.982452       -0.418822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66742989     iterations=    12 aa    -0.182390        -1.62837       -0.130542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52074573     iterations=     8 aa    -0.117442        0.286155         2.15636    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11368844     iterations=    11 aa     -1.03522        0.227821E-01    -1.26516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30005922     iterations=    16 aa     0.663430        -1.89485        -1.55719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08772979     iterations=    13 aa    -0.805401         1.02074         2.59717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08772979     iterations=    14 aa     -2.39609        0.263532       -0.944427    
guidesymopt> BEST orientation guidesym value     -21.11368844     for aa     -1.064031058        0.4276290475        -1.909657517     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6886913     RMS=    0.7220905864E-02
guidesymcheck> mean and sd:         0.4246669231        0.3647018260 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0312037544        2.0312037544       -3.4760989718
guidesymcheck> mean and sd:         0.4000505364        0.3079374177 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.3570657848        2.1951953989       -3.4344700229
      43        1.5030014315        2.1534742364       -3.1120498487
guidesymcheck> suggest replacing atom       43 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53004 E=     -120.0946131660 steps=   45 RMS= 0.78187E-02                               t=     3205.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53005 E=     -120.6547151769 steps=   75 RMS= 0.79677E-02                               t=     3205.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53006 E=    -120.225907398693     steps=   77 RMS= 0.73393E-02 Markov E=    -120.688691345677     t=     3205.6
guidesymopt> initial guidesym value for identity orientation=    -20.34988276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97125001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80034878     iterations=     9 aa     -1.29743        0.515195        -2.07738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38460343     iterations=     8 aa     -2.04273        -2.36523        0.567332E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79705124     iterations=    12 aa      1.65071        -1.51434       -0.119648E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38460343     iterations=    23 aa     0.135298E-01   -0.446726E-01    -1.95176    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97125001     iterations=     9 aa    -0.589208E-01    -1.05254         1.42157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92973993     iterations=    11 aa     -1.21265        -1.90580        0.277457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92973993     iterations=    19 aa      1.01444       -0.580982        -2.31621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24689024     iterations=     8 aa      1.29379       -0.360023        -1.22370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83007282     iterations=    18 aa     -1.44849         1.62971       -0.186209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92973993     iterations=    15 aa    -0.159354         1.03522         1.80340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79705124     iterations=    11 aa      1.75921         2.29230         1.39440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79705124     iterations=     8 aa    -0.916852        -1.01007         2.81846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83007282     iterations=    11 aa      1.07791        0.346503         1.80453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79705124     iterations=    18 aa    -0.821501        0.397827        0.521755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15710186     iterations=    14 aa      1.34527        0.853014        0.900061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92973993     iterations=    10 aa    -0.753567E-01    -2.38525        0.818699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14137904     iterations=     8 aa     -1.78280       -0.461776        0.684357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99151679     iterations=    10 aa     -1.52446        0.236952         2.42810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92687663     iterations=     9 aa     -1.21592        0.397280E-01    0.638226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83007282     iterations=    27 aa     -2.21520        0.328020        0.598491    
guidesymopt> BEST orientation guidesym value     -20.97125001     for aa    -0.5892077078E-01    -1.052538629         1.421568971     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2259074     RMS=    0.7339258959E-02
guidesymcheck> mean and sd:         0.4035418420        0.2949195693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4094276921        0.3025457574 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53007 E=    -119.791263766308     steps=   89 RMS= 0.70178E-02 Markov E=    -120.225907398693     t=     3205.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53008 E=    -119.127606092947     steps=   99 RMS= 0.79168E-02 Markov E=    -120.225907398693     t=     3205.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53009 E=    -120.497775536043     steps=  141 RMS= 0.63749E-02 Markov E=    -120.225907398693     t=     3205.9
guidesymopt> initial guidesym value for identity orientation=    -19.89488249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88889724    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36425523     iterations=     9 aa      1.02281       -0.322214         1.41603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21954614     iterations=    16 aa     0.687388         1.40746       -0.791237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62318727     iterations=     9 aa      2.32400       -0.206289        0.725586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62318727     iterations=     7 aa    -0.506317        -2.40748        -1.02192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60907225     iterations=    10 aa      1.04868       -0.118857        -1.69081    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88889724     iterations=    12 aa     0.395036        -1.26445         2.08495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13646577     iterations=    12 aa      1.26567        0.894807        -2.38635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29069139     iterations=     9 aa     -1.40890         1.35767       -0.578062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85826956     iterations=    11 aa    -0.505311       -0.728085         1.61375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98836914     iterations=    11 aa     -1.46788       -0.858793         1.04316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29069139     iterations=    13 aa     0.618441         1.68445         2.54422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21954614     iterations=    10 aa     0.229351        -1.61421        0.151112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60907225     iterations=    20 aa      1.04648       -0.784976        -2.61646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60907225     iterations=    20 aa     0.814184        0.457773       -0.545723    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88889724     iterations=    16 aa    -0.740746       -0.763390        0.191053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60907225     iterations=    12 aa     0.612144        0.688968        0.704823E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62318727     iterations=     7 aa      2.18687         1.56055         1.30083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21954614     iterations=    18 aa     -1.15690        -1.32680        -1.14480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62318727     iterations=    10 aa     0.272651         1.05872        -1.92758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17259537     iterations=     8 aa      2.63387        -1.45314        0.423473    
guidesymopt> BEST orientation guidesym value     -20.88889724     for aa     0.3950358865        -1.264445936         2.084946867     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4977755     RMS=    0.6374940138E-02
guidesymcheck> mean and sd:         0.4148401960        0.3235976320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5307002642        1.5307002642       -3.5811108659
guidesymcheck> mean and sd:         0.4108944295        0.3341557283 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9623446156        2.0234113230       -3.0481394406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53010 E=    -120.498319962895     steps=   58 RMS= 0.75480E-02 Markov E=    -120.497775536043     t=     3205.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53011 E=    -119.033324568125     steps=  103 RMS= 0.78024E-02 Markov E=    -120.498319962895     t=     3206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53012 E=    -120.498730884702     steps=   72 RMS= 0.64082E-02 Markov E=    -120.498319962895     t=     3206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53013 E=    -119.604524899521     steps=  132 RMS= 0.50681E-02 Markov E=    -120.498730884702     t=     3206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53014 E=    -120.219526748056     steps=  144 RMS= 0.56837E-02 Markov E=    -120.498730884702     t=     3206.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53015 E=    -120.088659428702     steps=  131 RMS= 0.59620E-02 Markov E=    -120.498730884702     t=     3206.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53016 E=    -118.899459912419     steps=   94 RMS= 0.76878E-02 Markov E=    -120.498730884702     t=     3206.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53017 E=    -120.423422566571     steps=   98 RMS= 0.71598E-02 Markov E=    -120.498730884702     t=     3206.4
guidesymopt> initial guidesym value for identity orientation=    -19.88739774    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98405591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16960275     iterations=    14 aa    -0.293635        -1.62849        -2.36599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52082536     iterations=    16 aa     -2.35988       -0.260370        0.756633    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98405591     iterations=    12 aa    -0.812176       -0.665579       -0.392051E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64525227     iterations=    16 aa     0.171001        -2.33169       -0.798128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38897352     iterations=    15 aa     -1.78658         1.39046        0.320498    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98405591     iterations=     8 aa    -0.325203        -1.05395         1.01695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16960275     iterations=    10 aa      1.06686        0.970313         1.83188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57221939     iterations=    27 aa    -0.668493         1.04273         2.39804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11856014     iterations=     8 aa     0.164376        0.284607E-01   -0.611084    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98405591     iterations=     9 aa     -1.12499        0.859868        -2.39094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38897352     iterations=    17 aa     -1.12526         1.94352       -0.930825E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57221939     iterations=    13 aa     -1.89858        -1.16798       -0.294017    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98405591     iterations=    18 aa     -1.15956        0.666981        -2.17681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16960275     iterations=     8 aa    -0.381303E-01     2.30583        -1.49715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13376626     iterations=     7 aa     -1.80404         2.15361        0.779232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55965272     iterations=    12 aa     -1.88154         2.23246        -1.54714    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98405591     iterations=    16 aa     -1.02205       -0.334021       -0.709687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52082536     iterations=    10 aa     0.973756        0.332070         1.76136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64525227     iterations=    30 aa      2.37125        0.409186        0.962682    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98405591     iterations=     7 aa     -1.55197         2.14728         1.52938    
guidesymopt> BEST orientation guidesym value     -20.98405591     for aa     -1.022050430       -0.3340206312       -0.7096868635     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4234226     RMS=    0.7159772248E-02
guidesymcheck> mean and sd:         0.4082143885        0.3399885121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5448377670        1.5448377670       -3.5102623656
guidesymcheck> mean and sd:         0.4046168739        0.3494331021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7569023926        1.8797337694       -3.0055953314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53018 E=    -119.573900484139     steps=   68 RMS= 0.71651E-02 Markov E=    -120.423422566571     t=     3206.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53019 E=    -119.584799896740     steps=   89 RMS= 0.71058E-02 Markov E=    -120.423422566571     t=     3206.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53020 E=    -120.424676408641     steps=  105 RMS= 0.67326E-02 Markov E=    -120.423422566571     t=     3206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53021 E=    -119.146855187926     steps=   62 RMS= 0.75780E-02 Markov E=    -120.424676408641     t=     3206.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53022 E=    -120.016923915335     steps=  100 RMS= 0.71665E-02 Markov E=    -120.424676408641     t=     3206.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53023 E=    -120.342721439356     steps=   98 RMS= 0.76093E-02 Markov E=    -120.424676408641     t=     3206.7
guidesymopt> initial guidesym value for identity orientation=    -20.05264862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85665187    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02374889     iterations=    13 aa    -0.769425       -0.672268        0.564240E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85665187     iterations=    15 aa      2.11568       -0.683447        0.494960    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52646719     iterations=     8 aa    -0.360591         2.28836       -0.689026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59241965     iterations=    13 aa     -1.38387        -1.71941        0.102663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08456718     iterations=    10 aa     0.318495         1.52753       -0.136234    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02374889     iterations=    16 aa      2.25364       -0.111394       -0.875316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88727183     iterations=     8 aa    -0.589099E-01    -1.97518         1.83852    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02374889     iterations=    22 aa     -1.14609        0.516781        -2.03678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52646719     iterations=    21 aa     -2.38687       -0.599194         1.03494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59241965     iterations=    18 aa      1.05138       -0.593739E-01    -1.57466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52646719     iterations=    11 aa    -0.514050E-01    -1.03077        -1.56810    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02374889     iterations=    18 aa    -0.635925       -0.806894        0.343162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03180799     iterations=     8 aa      1.85615        -1.04320         1.23392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85665187     iterations=     9 aa      2.26433         1.13365         1.24021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52646719     iterations=    11 aa     0.626554       -0.672897       -0.953517E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26728344     iterations=     9 aa    -0.385844        -2.13578        0.997724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12323947     iterations=     8 aa     -1.18350        -1.33339         1.54460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82310928     iterations=    12 aa     0.973188       -0.449959       -0.958735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59241965     iterations=    16 aa     0.377390        -2.37424        0.972633    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02374889     iterations=    17 aa      1.07113        -1.14550         2.79609    
guidesymopt> BEST orientation guidesym value     -21.02374889     for aa      2.253644653       -0.1113937158       -0.8753160063     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3427214     RMS=    0.7609328537E-02
guidesymcheck> mean and sd:         0.4260379839        0.3536211834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5664330740        1.5664330740       -3.0653647869
guidesymcheck> mean and sd:         0.4058995550        0.3363736040 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4843590029        2.8076145848       -3.4246741277
       1        1.4906859720        1.8380618778       -3.2100546483
guidesymcheck> suggest replacing atom        1 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53024 E=     -119.3865860033 steps=   75 RMS= 0.78473E-02                               t=     3206.8
guidesymcheck> suggest replacing atom        3 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53025 E=     -119.8843696071 steps=  105 RMS= 0.72266E-02                               t=     3206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53026 E=    -119.092155016488     steps=  107 RMS= 0.78541E-02 Markov E=    -120.342721439356     t=     3206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53027 E=    -120.141327867708     steps=   90 RMS= 0.78485E-02 Markov E=    -120.342721439356     t=     3207.0
guidesymopt> initial guidesym value for identity orientation=    -20.08880822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17960692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63565133     iterations=    10 aa     0.136457        -1.08168        0.670080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12762860     iterations=     6 aa     0.669260E-01    -1.94771       -0.282257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57481529     iterations=     9 aa     -2.40065       -0.750023E-01    0.952123    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57481529     iterations=    14 aa    -0.456210        -1.03893        -2.01992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68863276     iterations=     8 aa    -0.463977         1.65222         1.36382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68016434     iterations=    10 aa    -0.714180         1.54622        0.208073    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80218246     iterations=    20 aa     -1.04832       -0.162229       -0.916566    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90000314     iterations=    14 aa      1.11399         1.00649        -2.91891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92848743     iterations=    14 aa     0.906613         1.45487       -0.591230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19458852     iterations=     8 aa     0.189577        -2.23980       -0.379439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80218246     iterations=    20 aa    -0.945958       -0.406733       -0.458573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51956882     iterations=    10 aa    -0.187423        0.941346         1.86556    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90000314     iterations=     9 aa    -0.981820        -1.04994         2.80351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51956882     iterations=    11 aa     -1.55680        -1.72943        0.676883E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90000314     iterations=     8 aa      2.09044         1.69924         1.36939    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90000314     iterations=    11 aa     0.154952E-01     1.05695        -1.51929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25296979     iterations=     8 aa     0.871221       -0.608537        -1.82509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17960692     iterations=     9 aa     0.137670        0.271824E-01    -2.85115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17960692     iterations=     9 aa    -0.186554         3.23356       -0.100297E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19458852     iterations=     8 aa    -0.419603        0.819904        0.766211E-01
guidesymopt> BEST orientation guidesym value     -20.90000314     for aa    -0.9818200866        -1.049943876         2.803513432     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1413279     RMS=    0.7848526147E-02
guidesymcheck> mean and sd:         0.3927556923        0.3206649757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5793947374        1.5793947374       -3.2990390245
guidesymcheck> mean and sd:         0.4180974113        0.3538983464 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53028 E=    -119.889438980714     steps=  129 RMS= 0.68462E-02 Markov E=    -120.141327867708     t=     3207.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53029 E=    -119.261220126327     steps=   93 RMS= 0.66294E-02 Markov E=    -120.141327867708     t=     3207.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53030 E=    -120.056605289697     steps=   68 RMS= 0.60283E-02 Markov E=    -120.141327867708     t=     3207.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53031 E=    -119.714224789528     steps=   78 RMS= 0.73879E-02 Markov E=    -120.141327867708     t=     3207.2
guidesymopt> initial guidesym value for identity orientation=    -20.36756846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46260867    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81629374     iterations=    15 aa     0.886333        0.558522E-01    -1.26793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81629374     iterations=    12 aa    -0.524420        0.975866         2.45519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46260867     iterations=    11 aa     -2.57221         1.93242        0.901826E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81629374     iterations=    25 aa     -2.36887       -0.342052       -0.586964    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09831386     iterations=    11 aa     -1.98356        -1.96860        -1.44537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32062999     iterations=     8 aa    -0.999059         1.53742         1.11554    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81629374     iterations=    11 aa     -1.99724        -1.19029       -0.202803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81629374     iterations=    13 aa    -0.288198E-01    0.931079         1.61776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92656092     iterations=    13 aa      1.11358        0.250600         2.07881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32062999     iterations=     8 aa    -0.955734E-03    -1.45057        0.305359    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09831386     iterations=    14 aa     -1.10107       -0.316869         1.93716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12137709     iterations=     7 aa     0.584945E-01    -2.08955        -2.26354    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10755763     iterations=     7 aa    -0.818125       -0.597549       -0.733570E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09831386     iterations=     8 aa      2.34310        0.825586         1.15813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09831386     iterations=    14 aa      1.91280        -1.09250        0.298566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92656092     iterations=    10 aa      1.12259        0.762516         2.71834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94813840     iterations=    16 aa     -1.32738        -1.90028         1.89465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46260867     iterations=     9 aa    -0.398528E-01   -0.119674         2.52576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46260867     iterations=     9 aa      1.48129        -2.71425       -0.128167    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09831386     iterations=     9 aa      2.13618         1.62670         1.37592    
guidesymopt> BEST orientation guidesym value     -21.10755763     for aa    -0.8181248170       -0.5975490153       -0.7335695755E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7142248     RMS=    0.7387915093E-02
guidesymcheck> mean and sd:         0.3872765520        0.3030281145 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3787923340        0.2803576100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53032 E=    -119.729821911087     steps=   63 RMS= 0.72977E-02 Markov E=    -119.714224789528     t=     3207.3
guidesymopt> initial guidesym value for identity orientation=    -20.39277077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13384339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28855783     iterations=    10 aa     -2.19801         1.34910         1.63997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44057611     iterations=    10 aa      2.97808       -0.889939        0.120302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20320007     iterations=    14 aa     -1.51530        0.782978         1.58611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02511002     iterations=    18 aa     -2.13083        0.726677        0.521644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29775859     iterations=     9 aa      1.44422        0.473275        0.939163    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13384339     iterations=    14 aa    -0.180062         2.35054         1.07586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17672733     iterations=     7 aa    -0.448500        -2.14164         1.95074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48970334     iterations=    10 aa      3.03819        0.705471E-01   -0.279138E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78910373     iterations=     8 aa      2.41259        -1.83000         1.29948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12533994     iterations=    25 aa      2.39765       -0.203623       -0.184024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27683184     iterations=     6 aa      1.03636        -1.61898        0.369943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53027095     iterations=    12 aa      1.66386        -1.47385        -1.44148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08062950     iterations=     8 aa     -1.08519       -0.240085         1.82477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02511002     iterations=     9 aa     -1.52817         1.58367       -0.162202E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78910373     iterations=    10 aa    -0.349342E-02    0.925707         1.58416    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13384339     iterations=    15 aa      2.26661       -0.382647       -0.945347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29775859     iterations=     7 aa     0.491034        -1.60561        -1.60831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78910373     iterations=    12 aa     0.394505        0.742661        0.665481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17515510     iterations=     9 aa      1.26951         1.13632        0.872576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29775859     iterations=     8 aa      1.44370        0.476648        0.942691    
guidesymopt> BEST orientation guidesym value     -21.13384339     for aa      2.266606362       -0.3826465710       -0.9453469227     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7298219     RMS=    0.7297678161E-02
guidesymcheck> mean and sd:         0.3875280358        0.3338733070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0540796311        2.0540796311       -3.4797084488
guidesymcheck> mean and sd:         0.3879727238        0.3205472403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.3809326266        1.6088385501       -3.1766118181
      38        1.4357353104        1.7847460855       -3.0445407783
guidesymcheck> suggest replacing atom       38 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53033 E=     -119.3390852252 steps=   75 RMS= 0.70525E-02                               t=     3207.4
guidesymcheck> suggest replacing atom        1 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53034 E=     -119.1321703496 steps=  107 RMS= 0.60427E-02                               t=     3207.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53035 E=    -119.429664440043     steps=   79 RMS= 0.56117E-02 Markov E=    -119.729821911087     t=     3207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53036 E=    -119.545471165928     steps=   89 RMS= 0.67470E-02 Markov E=    -119.729821911087     t=     3207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53037 E=    -118.285016287476     steps=  116 RMS= 0.74505E-02 Markov E=    -119.729821911087     t=     3207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53038 E=    -119.181472701136     steps=   63 RMS= 0.58704E-02 Markov E=    -119.729821911087     t=     3207.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53039 E=    -118.963786909324     steps=  134 RMS= 0.65337E-02 Markov E=    -119.729821911087     t=     3207.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53040 E=    -119.685904311992     steps=   83 RMS= 0.66377E-02 Markov E=    -119.729821911087     t=     3207.7
guidesymopt> initial guidesym value for identity orientation=    -20.16100185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53675877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83187176     iterations=    12 aa     0.132571        -1.01810        -1.23282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23938807     iterations=    12 aa     -1.20974        0.874818        -1.77932    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83187176     iterations=    14 aa     -1.50090         1.58925       -0.499767E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55296247     iterations=    20 aa     0.350212        0.727563        0.724920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68692245     iterations=     6 aa      1.36377        -1.70338       -0.984760E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04576298     iterations=     7 aa    -0.229639         2.03217        -1.64962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76781306     iterations=    12 aa     -1.46009        0.692291        0.183623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68692245     iterations=    10 aa      1.31689        -1.74145       -0.129866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79638751     iterations=     8 aa      1.86944       -0.524375        -1.42202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68064070     iterations=     9 aa     0.831687E-01     2.35738         1.01314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55296247     iterations=    24 aa    -0.216701        0.924934         1.99322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68692245     iterations=    16 aa     0.252620         1.09538        -1.80065    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68692245     iterations=     9 aa      1.22188        -1.81358       -0.191668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99597008     iterations=     9 aa     0.368866        0.946202        -1.39858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22729428     iterations=    20 aa     0.241642E-01   -0.766669         1.75196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18138022     iterations=     8 aa    -0.647760E-01   -0.861287E-01   -0.204351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68064070     iterations=    12 aa    -0.811096       -0.558521       -0.767282E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13746834     iterations=    12 aa     -2.41120        -1.47939        0.821828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53675877     iterations=    20 aa     -2.31000        0.457022        -1.08958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68064070     iterations=    15 aa      1.84997        -1.87623        -1.39289    
guidesymopt> BEST orientation guidesym value     -20.83187176     for aa     -1.500895966         1.589248898       -0.4997665661E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6859043     RMS=    0.6637675240E-02
guidesymcheck> mean and sd:         0.4103028328        0.3124464525 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.3963217374        1.3963217374       -3.5367429350
       3        1.4887246597        1.4887246597       -3.1662891068
guidesymcheck> suggest replacing atom        3 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53041 E=     -119.4278714558 steps=  104 RMS= 0.55947E-02                               t=     3207.8
guidesymcheck> suggest replacing atom       24 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53042 E=     -118.9076954506 steps=  122 RMS= 0.71776E-02                               t=     3207.9
guidesymcheck> mean and sd:         0.4140887461        0.2961072475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53043 E=    -117.822204465383     steps=  108 RMS= 0.61022E-02 Markov E=    -119.685904311992     t=     3208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53044 E=    -119.873250487874     steps=   79 RMS= 0.68670E-02 Markov E=    -119.685904311992     t=     3208.0
guidesymopt> initial guidesym value for identity orientation=    -20.18103978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71840616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05522289     iterations=     8 aa     -1.71199        -1.25496         1.51072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01515452     iterations=     9 aa     0.981424         1.37979       -0.777364    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71840616     iterations=    15 aa      1.17423       -0.263068        -1.90892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86169948     iterations=     7 aa     -1.33828         1.49114         1.97019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61289098     iterations=    22 aa     -1.11352       -0.614809         2.36500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61289098     iterations=     7 aa     0.222672E-02     1.05223        -1.40022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01515452     iterations=    10 aa    -0.978602         1.44685         1.05732    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71840616     iterations=    11 aa     -1.02643        -1.88722        0.272653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00529397     iterations=    15 aa      2.01258        0.297115        -2.02162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31745414     iterations=    12 aa     0.215714       -0.822187E-02    -2.77818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47718487     iterations=    10 aa     -1.37162         1.97713        0.451325E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47718487     iterations=     9 aa      1.48277         2.25887       -0.963219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47718487     iterations=     9 aa     -2.49609        0.452611        0.693881    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79586948     iterations=    15 aa    -0.237222        -1.09811        -1.83829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71840616     iterations=     9 aa     0.710653        0.712163       -0.975162E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44163969     iterations=     9 aa      2.19661         1.19182       -0.140841    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79586948     iterations=    12 aa     -2.31658       -0.975560         1.19841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99587925     iterations=    14 aa      1.81049        -1.21095        -1.73435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16561323     iterations=    11 aa      1.10847        0.501213        0.211015    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71517100     iterations=    16 aa     -1.76767         2.10802         1.53939    
guidesymopt> BEST orientation guidesym value     -20.79586948     for aa    -0.2372220829        -1.098109080        -1.838287961     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8732505     RMS=    0.6867008932E-02
guidesymcheck> mean and sd:         0.4323515588        0.3154002808 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4363835596        0.3325035538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5498509006        1.9639310201       -3.3294775852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53045 E=    -119.884384270475     steps=   88 RMS= 0.67691E-02 Markov E=    -119.873250487874     t=     3208.1
guidesymopt> initial guidesym value for identity orientation=    -20.09892517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76107950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23502184     iterations=    24 aa     -2.12401        -1.20096        -2.03782    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11159455     iterations=    11 aa     0.655457        -1.46283        -1.62407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66861386     iterations=    10 aa     -2.34539        0.326883        -1.06963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66587896     iterations=    11 aa      2.33951        0.452525         1.05878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65495708     iterations=    12 aa     0.659006       -0.684058       -0.484695E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04275845     iterations=     6 aa    -0.152401E-01     1.58774         2.16974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66861386     iterations=    15 aa    -0.117381         1.10972         1.52187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66861386     iterations=    15 aa      1.87396        -1.94430         1.46893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65495708     iterations=    15 aa     0.924006       -0.323997        0.812195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04660237     iterations=    12 aa     -2.22819        0.863707       -0.664628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66861386     iterations=    21 aa    -0.613819        -2.10140        0.518247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04275845     iterations=    11 aa    -0.743660        -1.98757         1.19262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43108882     iterations=    12 aa     -1.21616         2.30947         1.84919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27260545     iterations=    16 aa     -1.35514        -2.68547       -0.135342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66861386     iterations=    14 aa     -2.32995        0.866354        -1.26027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77276257     iterations=     8 aa     0.386468         1.65796       -0.234680E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65495708     iterations=    11 aa     -1.57010         1.52938        0.625398E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66587896     iterations=     7 aa     -1.66731        -2.09535        -1.42523    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76107950     iterations=    16 aa     -1.06928        0.802890        -2.34435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22726052     iterations=    14 aa    -0.858829        -1.95707        -1.32342    
guidesymopt> BEST orientation guidesym value     -20.76107950     for aa     -1.069284324        0.8028898495        -2.344347621     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8843843     RMS=    0.6769115398E-02
guidesymcheck> mean and sd:         0.4466848977        0.3472859090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.5297918525        1.5297918525       -3.5047428646
      38        1.5630393982        1.5630393982       -3.1732525374
guidesymcheck> suggest replacing atom       38 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53046 E=     -119.4486968469 steps=   45 RMS= 0.66073E-02                               t=     3208.2
guidesymcheck> suggest replacing atom       24 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53047 E=     -117.6626737147 steps=  101 RMS= 0.72002E-02                               t=     3208.2
guidesymcheck> mean and sd:         0.4523923020        0.3123291468 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4111087078        2.9741481059       -3.2428682576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53048 E=    -118.011747917302     steps=  127 RMS= 0.66039E-02 Markov E=    -119.884384270475     t=     3208.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53049 E=    -119.901996881792     steps=   88 RMS= 0.54873E-02 Markov E=    -119.884384270475     t=     3208.3
guidesymopt> initial guidesym value for identity orientation=    -20.00585340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44693222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86023263     iterations=    14 aa     0.475227        -1.28391       -0.621648    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46473409     iterations=     8 aa     -1.46277         2.02263       -0.192356    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60250470     iterations=    23 aa      2.22594       -0.280492       -0.640458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34097981     iterations=    17 aa     0.218429        -1.17337        -1.56836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87680316     iterations=    11 aa      1.02451         1.21431         1.42512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44693222     iterations=    13 aa    -0.785737        0.494514        0.583683    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62961344     iterations=    18 aa      1.63370         1.48703        0.132811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47839558     iterations=    15 aa      1.13193       -0.315305        -1.81412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20022622     iterations=    12 aa    -0.133389        0.204468       -0.858045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47839558     iterations=    22 aa      1.06516       -0.928609        -2.56627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57063504     iterations=     8 aa     -2.30513       -0.754831         1.14362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44693222     iterations=    12 aa      2.44368        0.627337         1.12066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57063504     iterations=    15 aa     0.611021         2.34963        -1.14727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86023263     iterations=    10 aa     -2.03140       -0.542533         1.49420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87758292     iterations=    10 aa      1.35306         1.48614        -1.75171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89736764     iterations=    15 aa      2.48336       -0.659555E-01    -1.82747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47839558     iterations=    24 aa     -2.06683         1.60580        -1.40827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89311554     iterations=     9 aa     -1.18888        -2.12469        0.756328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89736764     iterations=    13 aa      2.04896        0.776142        -1.46190    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62961344     iterations=     6 aa     -2.01108         2.11999         1.46194    
guidesymopt> BEST orientation guidesym value     -20.62961344     for aa      1.633701794         1.487027143        0.1328113957     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9019969     RMS=    0.5487286829E-02
guidesymcheck> mean and sd:         0.4438093192        0.3047041142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5027563800        0.4511449631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.5301540515        3.7210359098       -3.2747495486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53050 E=    -118.433651362169     steps=   81 RMS= 0.56202E-02 Markov E=    -119.901996881792     t=     3208.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53051 E=    -119.475645476351     steps=  125 RMS= 0.76769E-02 Markov E=    -119.901996881792     t=     3208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53052 E=    -118.830405749556     steps=  118 RMS= 0.69655E-02 Markov E=    -119.901996881792     t=     3208.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53053 E=    -119.893984393295     steps=   84 RMS= 0.79159E-02 Markov E=    -119.901996881792     t=     3208.6
guidesymopt> initial guidesym value for identity orientation=    -19.89972214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43843542    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67085739     iterations=    15 aa     -2.53407         1.85152         1.50572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95817170     iterations=     9 aa     0.677053         1.33282        -1.07109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43843542     iterations=    11 aa     -1.38934        -1.62830        0.100935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35644395     iterations=    15 aa    -0.686055        0.304060        0.973936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20118603     iterations=    11 aa     -1.36693        0.881906E-01     1.49137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99981455     iterations=     8 aa     -1.47928        -1.82310        0.620284    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67085739     iterations=    18 aa     -1.02423        0.337203        -1.61157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43843542     iterations=    10 aa      1.04432        0.187624        -1.09385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35644395     iterations=    13 aa      2.59794        0.936843        0.992992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20118603     iterations=    10 aa     0.311211         1.33421        -1.49252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83611355     iterations=    12 aa      1.20040       -0.815131       -0.424331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35644395     iterations=    10 aa     0.613924        0.752357        -2.50631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07538004     iterations=    12 aa      1.37945        -1.94134        -1.78340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26464857     iterations=    12 aa    -0.259022        -2.97981       -0.132267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85479931     iterations=    13 aa    -0.741178        -1.32078        -1.92370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20118603     iterations=    23 aa     0.295121E-01     1.30501        -1.14484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98513804     iterations=    12 aa     0.537057        -1.68598        -2.40281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43843542     iterations=    16 aa     0.532371E-01    -2.29360        0.915743    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43843542     iterations=     9 aa      1.03119        0.220806        -1.03393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43843542     iterations=    10 aa     -2.24151       -0.193323       -0.787108    
guidesymopt> BEST orientation guidesym value     -20.67085739     for aa     -1.024228210        0.3372029781        -1.611573928     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8939844     RMS=    0.7915880014E-02
guidesymcheck> mean and sd:         0.5097682175        0.5033164772 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        2.3118275494        2.3118275494       -3.2146800707
      58        2.5315173353        2.5315173353       -3.6748709411
guidesymcheck> suggest replacing atom       58 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53054 E=     -119.2356671805 steps=   76 RMS= 0.76678E-02                               t=     3208.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53055 E=     -119.8194701926 steps=   70 RMS= 0.59771E-02                               t=     3208.7
guidesymcheck> mean and sd:         0.4298089973        0.3433600260 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.6490506794        2.7531734246       -3.0708207138
      58        1.7848976060        4.3164149413       -3.4596929108
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53056 E=     -119.5302839866 steps=   63 RMS= 0.77016E-02                               t=     3208.8
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53057 E=     -119.9352271807 steps=  102 RMS= 0.77203E-02                               t=     3208.8
guidesymcheck> new minimum improves the energy from     -119.8939844     to     -119.9352272    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53058 E=    -118.926578277369     steps=   88 RMS= 0.75286E-02 Markov E=    -119.935227180720     t=     3208.9
guidesymopt> initial guidesym value for identity orientation=    -19.85803284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25875029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32102936     iterations=     9 aa     0.933952         1.00799        -2.08436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25307062     iterations=    15 aa     -2.07921       -0.653141       -0.462522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30889211     iterations=    12 aa    -0.624944        0.745899        0.103667    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39745751     iterations=    12 aa    -0.430342       -0.806538        0.700600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06066670     iterations=     8 aa      1.63622        0.680278         1.97723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87729337     iterations=     9 aa     0.830647        -1.39291       -0.162514E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32102936     iterations=    11 aa      1.36220        -1.54675        0.347736    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94382555     iterations=     8 aa     0.783959E-01    -1.10116        -2.52025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23166487     iterations=     9 aa     -2.03821        0.241655        0.432666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35796887     iterations=    14 aa     -1.68771         1.79485         1.28123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36064251     iterations=     6 aa     0.202893       -0.695740        -1.25958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20547101     iterations=    17 aa     -1.23932       -0.920676        -1.79855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95503533     iterations=    12 aa    -0.194478         1.39441         1.14118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99195758     iterations=    23 aa      1.59056        0.400496        0.531947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25875029     iterations=     8 aa     0.232958        0.121326        -1.43819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87256732     iterations=    14 aa     0.307301       -0.247120        -1.01417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35796887     iterations=     6 aa     -1.38526        0.575430        -2.67609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12600523     iterations=     9 aa     -1.91148       -0.910642         1.27597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99195758     iterations=    14 aa      1.61500       -0.330155E-01    0.121104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36064251     iterations=    15 aa     0.560811       -0.376634        0.754348E-01
guidesymopt> BEST orientation guidesym value     -20.39745751     for aa    -0.4303424083       -0.8065382873        0.7005997339     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9352272     RMS=    0.7528551932E-02
guidesymcheck> mean and sd:         0.4890785005        0.3117174768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5153583670        1.5153583670       -3.5280324444
guidesymcheck> mean and sd:         0.5040836984        0.3207693618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53059 E=    -119.979959121601     steps=   84 RMS= 0.62712E-02 Markov E=    -119.935227180720     t=     3208.9
guidesymopt> initial guidesym value for identity orientation=    -20.15711521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51743621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65758042     iterations=    21 aa     -1.13531        -2.19140        -1.13426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65758042     iterations=    13 aa     0.748042E-01     1.02653        -1.26355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38923723     iterations=    15 aa    -0.772703        0.941595         2.82325    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71780052     iterations=    23 aa     0.973206         2.28250        -1.16633    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71780052     iterations=     6 aa      1.12221        0.755603         2.57636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51743621     iterations=    15 aa     0.507706         1.01334        0.616764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51743621     iterations=    17 aa     -2.19037        0.790250        -1.29564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51743621     iterations=    13 aa    -0.960430         2.99623        -1.76170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51743621     iterations=    14 aa      1.14523        0.230772        -1.00103    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71780052     iterations=    15 aa     0.635604       -0.719511        0.586479E-03
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.80499212     iterations=    13 aa      2.00711        -1.75921        -1.27973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10270919     iterations=     8 aa      1.88836        -1.39855         1.92298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05464760     iterations=    10 aa     -2.65377       -0.989908       -0.955654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32631127     iterations=     7 aa    -0.220152        0.253125         2.30410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04785689     iterations=    11 aa     0.732929        -1.60233        0.778881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51743621     iterations=    14 aa     -1.38463        -1.48370        0.743352E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32631127     iterations=    15 aa      1.93532        -2.30485        0.365589    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51743621     iterations=    19 aa     0.746312        0.826956        0.135261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51743621     iterations=    24 aa    -0.806527         1.27064         2.37334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15826496     iterations=     9 aa      1.12300       -0.207451        0.498702    
guidesymopt> BEST orientation guidesym value     -20.80499212     for aa      2.007110082        -1.759209635        -1.279732886     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9799591     RMS=    0.6271213322E-02
guidesymcheck> mean and sd:         0.4620883361        0.3498747262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.7580530537        1.7580530537       -3.2872252379
guidesymcheck> mean and sd:         0.4569675994        0.3165435246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4666332088        3.2246862625       -3.2872252379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53060 E=    -119.309446146318     steps=   92 RMS= 0.73943E-02 Markov E=    -119.979959121601     t=     3209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53061 E=    -119.166845010629     steps=  177 RMS= 0.75614E-02 Markov E=    -119.979959121601     t=     3209.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53062 E=    -120.198558732494     steps=  204 RMS= 0.54089E-02 Markov E=    -119.979959121601     t=     3209.2
guidesymopt> initial guidesym value for identity orientation=    -20.16443338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29270085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48255432     iterations=    14 aa     -2.36877       -0.809533         1.23561    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50611565     iterations=    22 aa     0.567280E-01     1.04520         1.40914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44113162     iterations=    17 aa     -1.06650       -0.401840E-01    -1.33230    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52309810     iterations=    13 aa      1.29316        -1.83144       -0.132857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97904221     iterations=     9 aa     -1.75925        0.494642        0.870486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17127465     iterations=    21 aa     -2.22175         1.11102        0.387032E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95154949     iterations=     9 aa     -1.56136        0.905501E-01     1.71924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50611565     iterations=    18 aa      1.06377       -0.108289        -1.55565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12673534     iterations=    17 aa     -1.98961        0.886706       -0.229185E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50611565     iterations=    20 aa    -0.235022E-01     1.06752         1.54656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50611565     iterations=    17 aa      1.08622       -0.323313        -1.89051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17127465     iterations=    10 aa     0.586075       -0.299329        0.716177E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50611565     iterations=    12 aa    -0.303711        -2.27734        0.754974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50611565     iterations=    14 aa      1.04618       -0.195844E-01    -1.40653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29270085     iterations=    16 aa     0.535486        -2.99014        0.910151E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52309810     iterations=     9 aa      2.32926       -0.309195        0.735271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44113162     iterations=    18 aa    -0.845910       -0.512111       -0.409785    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52309810     iterations=    11 aa     -1.06076       -0.289948         2.02152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44113162     iterations=    15 aa    -0.581343       -0.796090        0.316708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50611565     iterations=     9 aa     -1.43736        -1.65372        0.120878    
guidesymopt> BEST orientation guidesym value     -20.52309810     for aa      2.329260049       -0.3091949925        0.7352706866     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1985587     RMS=    0.5408878076E-02
guidesymcheck> mean and sd:         0.4493189043        0.3104401122 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4769745895        0.3657858527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7698409925        2.4252879335       -3.1627871276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53063 E=    -119.431711131528     steps=  115 RMS= 0.55424E-02 Markov E=    -120.198558732494     t=     3209.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53064 E=    -119.319089179880     steps=  112 RMS= 0.45862E-02 Markov E=    -120.198558732494     t=     3209.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53065 E=    -120.356648692338     steps=   98 RMS= 0.50577E-02 Markov E=    -120.198558732494     t=     3209.5
guidesymopt> initial guidesym value for identity orientation=    -20.12360206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59440023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14500505     iterations=    10 aa    -0.136630       -0.261997        -2.68484    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80196649     iterations=     9 aa      1.56330        -1.50296       -0.344387E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59440023     iterations=    10 aa     -2.11303       -0.605032       -0.398406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01725067     iterations=    17 aa     0.653358        -1.90944        0.755622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09791623     iterations=    23 aa      1.70022        -1.68827        -1.26947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15989253     iterations=    12 aa     0.616569        0.749656         2.95783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92932045     iterations=    12 aa     0.523183        -1.10444        0.225544    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80196649     iterations=    18 aa    -0.122568         1.04879        -1.31426    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80196649     iterations=    17 aa     -1.10478       -0.366169         1.91461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09791623     iterations=    10 aa     -1.07463       -0.327422E-01   -0.581955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59440023     iterations=    13 aa      1.01058        0.996064E-01   -0.974206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53864987     iterations=    13 aa    -0.548573        -1.07426        -2.09212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59440023     iterations=     9 aa     0.648882E-02     1.11706         1.70330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92932045     iterations=    19 aa     0.963102       -0.834549        0.944051    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15989253     iterations=    13 aa     0.700586        0.402473         2.29028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18728106     iterations=     6 aa      1.61439        0.250056        0.371051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53864987     iterations=    10 aa      1.03542       -0.184792         1.29721    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80196649     iterations=    11 aa    -0.388610        0.924393       -0.802437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53864987     iterations=    22 aa     -1.93758         1.05119        0.440957    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80196649     iterations=    17 aa     0.768940         1.12844        -2.55679    
guidesymopt> BEST orientation guidesym value     -20.80196649     for aa    -0.3886103758        0.9243934655       -0.8024366223     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3566487     RMS=    0.5057726686E-02
guidesymcheck> mean and sd:         0.4283950025        0.3694325804 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.7926393033        1.7926393033       -3.6263373391
      60        1.8186384361        1.8186384361       -3.4155524814
guidesymcheck> suggest replacing atom       60 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53066 E=     -120.0029316645 steps=   78 RMS= 0.59623E-02                               t=     3209.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53067 E=     -119.7280523838 steps=   65 RMS= 0.67904E-02                               t=     3209.6
guidesymcheck> mean and sd:         0.4103549585        0.2824158800 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53068 E=    -119.061318736474     steps=   79 RMS= 0.64619E-02 Markov E=    -120.356648692338     t=     3209.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53069 E=    -120.286770864129     steps=   77 RMS= 0.66093E-02 Markov E=    -120.356648692338     t=     3209.7
guidesymopt> initial guidesym value for identity orientation=    -20.09459490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34298846    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54793966     iterations=    10 aa     0.682825         2.14955        0.512086    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45086671     iterations=    11 aa     -1.56911        0.640538E-01   -0.626894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47178298     iterations=    11 aa    -0.510801        -1.90718         2.04860    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57468731     iterations=    19 aa     0.961622       -0.904225        -2.52629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33682885     iterations=    11 aa     0.723436E-02     2.29529        -1.25939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54793966     iterations=    11 aa    -0.936240       -0.272297       -0.949061    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58258679     iterations=    22 aa     -2.11376        0.738300        0.600202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18621594     iterations=     8 aa      1.97922       -0.380817         2.08751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24929871     iterations=     7 aa     -2.94292        0.342902        0.218664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54793966     iterations=     9 aa     -1.08157        0.276102        -1.91391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18621594     iterations=    20 aa      1.57701       -0.868288         1.67760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54793966     iterations=    13 aa    -0.257653       -0.939114        0.934912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27364672     iterations=    16 aa      2.85746        0.792440        0.141423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17318980     iterations=     9 aa      3.00395        0.262076       -0.247807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15167823     iterations=     9 aa    -0.625371       -0.313914         2.41333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57468731     iterations=    27 aa     0.223892         1.00386         1.28415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19232464     iterations=    13 aa      1.22171         1.73891        -1.00211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47178298     iterations=     7 aa      1.59901        0.403281        0.466266    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58258679     iterations=    10 aa     -2.04279        0.876787        0.524784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27364672     iterations=     8 aa    -0.191207       -0.974291E-01     1.40170    
guidesymopt> BEST orientation guidesym value     -20.58258679     for aa     -2.042790578        0.8767872934        0.5247844039     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2867709     RMS=    0.6609337460E-02
guidesymcheck> mean and sd:         0.4947960110        0.3584148496 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7629788064        1.7629788064       -3.2393919496
guidesymcheck> mean and sd:         0.4738481001        0.3416863232 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.5630364199        2.2187326490       -3.4813504835
       5        1.6790290424        2.2707954167       -3.6496532572
guidesymcheck> suggest replacing atom        5 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53070 E=     -118.8843143783 steps=   77 RMS= 0.72781E-02                               t=     3209.7
guidesymcheck> suggest replacing atom       56 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53071 E=     -120.1435427709 steps=   60 RMS= 0.57817E-02                               t=     3209.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53072 E=    -118.642062119841     steps=  124 RMS= 0.63543E-02 Markov E=    -120.286770864129     t=     3209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53073 E=    -119.755813232736     steps=   98 RMS= 0.76997E-02 Markov E=    -120.286770864129     t=     3209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53074 E=    -120.378932691975     steps=  117 RMS= 0.78575E-02 Markov E=    -120.286770864129     t=     3210.0
guidesymopt> initial guidesym value for identity orientation=    -19.78281268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21447945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00228751     iterations=     8 aa    -0.897511         1.00364        -1.66162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99678218     iterations=     8 aa      1.56187        0.212279E-01   -0.490035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92877084     iterations=    12 aa     -1.30664       -0.606147         1.05292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93986467     iterations=     9 aa      1.48518        -2.49013       -0.107028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99678218     iterations=     9 aa     0.587871         1.62250         1.39203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96176424     iterations=    14 aa    -0.637777        0.123766         1.01596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09381976     iterations=    15 aa      2.39957       -0.771529       -0.718235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62250470     iterations=     9 aa    -0.961919E-01    0.562921        0.359862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85014176     iterations=    10 aa     0.859265         1.30069       -0.403728    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45370780     iterations=    21 aa     0.695511        -1.23106        -3.02854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28416150     iterations=    17 aa    -0.810474       -0.320663       -0.751055    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64544177     iterations=    14 aa      1.90366         2.02348         1.47081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64544177     iterations=    10 aa    -0.660594        0.716458       -0.126907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09381976     iterations=    11 aa      1.38847         1.99723        0.441965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64781123     iterations=    13 aa      1.14162        0.180672        -2.68576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09381976     iterations=     9 aa    -0.635664       -0.411880        0.164635    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64544177     iterations=     9 aa      2.14603         1.50659         1.36000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28416150     iterations=    24 aa     -1.07817         2.39647         1.11488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06425927     iterations=     7 aa     0.376109        -2.32510        -2.07060    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69783656     iterations=    11 aa     -2.17583       -0.782922        -1.72844    
guidesymopt> BEST orientation guidesym value     -20.64544177     for aa      2.146034172         1.506592055         1.360004459     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3789327     RMS=    0.7857544632E-02
guidesymcheck> mean and sd:         0.4004667014        0.3028399199 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5932018567        1.5932018567       -3.3331978244
guidesymcheck> mean and sd:         0.4102971376        0.3264811361 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.4041126293        2.4178601541       -3.3947183950
      14        1.4734955103        1.5890893427       -3.8245538594
guidesymcheck> suggest replacing atom       14 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53075 E=     -120.4728212159 steps=   65 RMS= 0.78154E-02                               t=     3210.1
guidesymcheck> suggest replacing atom       55 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53076 E=     -119.5405911071 steps=   80 RMS= 0.57259E-02                               t=     3210.1
guidesymcheck> new minimum improves the energy from     -120.3789327     to     -120.4728212    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53077 E=    -118.268661591791     steps=  112 RMS= 0.76133E-02 Markov E=    -120.472821215891     t=     3210.2
guidesymopt> initial guidesym value for identity orientation=    -19.93601572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79955045    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01893248     iterations=     7 aa      1.32747        -1.29247       -0.269812E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55383809     iterations=    11 aa     0.705154        0.507997       -0.694606E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12671312     iterations=    12 aa    -0.240158       -0.214731         2.58958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12671312     iterations=    13 aa      2.93562        0.204995E-01    0.193073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55383809     iterations=     9 aa     -2.26472       -0.489871       -0.466072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18466977     iterations=     7 aa     -1.34239       -0.542332        0.417018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05993573     iterations=    15 aa     -2.76302        0.257278        0.691998    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79955045     iterations=    12 aa    -0.778520        0.567078        0.129786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23749242     iterations=    12 aa     0.201727        0.874372        -1.22553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95362500     iterations=     9 aa    -0.958182        -1.09328         1.68773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55383809     iterations=     8 aa    -0.207408         1.04110         2.04513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55383809     iterations=     8 aa     -2.36707        0.760886       -0.953235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84861399     iterations=     9 aa      2.14979        -1.38008       -0.814941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12671312     iterations=    10 aa    -0.140922        0.200090       -0.764154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89028232     iterations=     8 aa    -0.176408        -1.01565        0.102484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19025631     iterations=    10 aa      2.48847       -0.833979        0.310516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11964568     iterations=     9 aa     -1.94463         1.00430        0.367744E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86675599     iterations=     8 aa      1.22624        -1.02746        0.873657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12671312     iterations=    13 aa     -2.13272        -2.33089       -0.373690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18466977     iterations=    11 aa      1.38885        -1.27760        -1.26207    
guidesymopt> BEST orientation guidesym value     -20.79955045     for aa    -0.7785200954        0.5670780888        0.1297859589     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4728212     RMS=    0.7613266841E-02
guidesymcheck> mean and sd:         0.4185930543        0.3128599691 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4372721769        0.3697082871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.1701419753        3.1693712390       -3.6658984884
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53078 E=    -118.964468969479     steps=  106 RMS= 0.67280E-02 Markov E=    -120.472821215891     t=     3210.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53079 E=    -120.699868602197     steps=  103 RMS= 0.62711E-02 Markov E=    -120.472821215891     t=     3210.3
guidesymopt> initial guidesym value for identity orientation=    -19.95153406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37288970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96703348     iterations=    13 aa    -0.383509         1.52561        0.407862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05212461     iterations=     7 aa     0.648041         2.46505        0.669491E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81022138     iterations=    10 aa     -1.30597         1.85145        0.971643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81022138     iterations=    11 aa      2.61581       -0.317226        -1.50573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96703348     iterations=     8 aa      1.01991        -1.33692         1.02437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96703348     iterations=    13 aa     -1.48166        -1.01481        -1.45087    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71032168     iterations=    11 aa    -0.607082        0.730144       -0.309072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96703348     iterations=    15 aa     -1.60874       -0.897969        -1.57788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36635537     iterations=    18 aa    -0.984559        0.495025        -1.99835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54164503     iterations=     9 aa     -1.68069         1.44370        0.160873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37288970     iterations=     8 aa    -0.176859        0.234275E-01     1.48388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17726470     iterations=    14 aa     -1.26801       -0.505352        0.315864    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71032168     iterations=    15 aa     -1.04093       -0.845975E-01     1.45222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96703348     iterations=    11 aa      2.08228       -0.317801         2.06099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17726470     iterations=    18 aa     0.412510         2.09352         1.59539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54164503     iterations=    11 aa     0.207988       -0.945435       -0.923360    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71032168     iterations=    16 aa      2.33690        0.261153        0.880188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96703348     iterations=    11 aa     -1.43944         1.03314         1.47024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67078481     iterations=    11 aa     0.832488        0.409525       -0.384709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70604381     iterations=    10 aa     -1.75017       -0.233318        -1.04650    
guidesymopt> BEST orientation guidesym value     -20.71032168     for aa     -1.040928173       -0.8459745464E-01     1.452216279     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6998686     RMS=    0.6271141481E-02
guidesymcheck> mean and sd:         0.4323999687        0.3549856998 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.5741392448        1.5741392448       -3.5701035242
      61        1.6048017770        1.6048017770       -3.3309841072
guidesymcheck> suggest replacing atom       61 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53080 E=     -119.6853288183 steps=   70 RMS= 0.78219E-02                               t=     3210.4
guidesymcheck> suggest replacing atom       35 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53081 E=     -118.6340797174 steps=   80 RMS= 0.66123E-02                               t=     3210.4
guidesymcheck> mean and sd:         0.3944459956        0.2597021211 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53082 E=    -119.617817141716     steps=  140 RMS= 0.72944E-02 Markov E=    -120.699868602197     t=     3210.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53083 E=    -119.636870807777     steps=   80 RMS= 0.68027E-02 Markov E=    -120.699868602197     t=     3210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53084 E=    -119.535190639243     steps=   67 RMS= 0.75427E-02 Markov E=    -120.699868602197     t=     3210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53085 E=    -119.821114528664     steps=   64 RMS= 0.76149E-02 Markov E=    -120.699868602197     t=     3210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53086 E=    -120.370272968567     steps=   73 RMS= 0.79235E-02 Markov E=    -120.699868602197     t=     3210.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53087 E=    -120.557228851969     steps=   73 RMS= 0.73830E-02 Markov E=    -120.699868602197     t=     3210.7
guidesymopt> initial guidesym value for identity orientation=    -19.89766638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41170692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34026210     iterations=    13 aa     -1.07681       -0.935702        0.893713    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95763253     iterations=    11 aa     -1.02268       -0.124771         1.57480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25619340     iterations=    16 aa     -2.63442         1.71168         1.43324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05335192     iterations=    11 aa     0.776319         2.03095        0.312710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96677127     iterations=     7 aa     0.197093       -0.571391         1.24593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27772044     iterations=    21 aa     -2.34566        0.700883        -1.03063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12853368     iterations=     8 aa     0.698099        0.804451       -0.104733E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87898615     iterations=     8 aa     -1.47826        0.539762        -1.49361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27772044     iterations=    17 aa     -2.34051        0.758491E-01   -0.792758    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95763253     iterations=    10 aa     -1.62832        -2.20727        -1.34673    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95763253     iterations=    11 aa    -0.353613        0.878599       -0.844287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41170692     iterations=    14 aa     -2.37133       -0.119843        0.876590    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25619340     iterations=     9 aa    -0.648498       -0.639329        0.270505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34026210     iterations=    18 aa    -0.900199        -1.17669         1.22309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27772044     iterations=    26 aa    -0.471172        -2.26350        0.701528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25619340     iterations=    13 aa    -0.996550        0.365160        -1.81206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24817358     iterations=     8 aa      2.40194        -1.06434        0.266351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97751904     iterations=     7 aa    -0.588394E-01   -0.150611        -2.94472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27772044     iterations=    12 aa     -1.56062        -1.57412        0.853532E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24817358     iterations=    11 aa      1.40070        -2.20250       -0.151597    
guidesymopt> BEST orientation guidesym value     -20.95763253     for aa    -0.3536130133        0.8785990689       -0.8442869503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5572289     RMS=    0.7383009211E-02
guidesymcheck> mean and sd:         0.4143085631        0.3498724726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7584181187        1.7584181187       -3.2297032738
guidesymcheck> mean and sd:         0.4127274347        0.3398494587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8934505224        3.6518686411       -3.2297032738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53088 E=    -120.476896466104     steps=   71 RMS= 0.75564E-02 Markov E=    -120.557228851969     t=     3210.8
guidesymopt> initial guidesym value for identity orientation=    -20.13976454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67800362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93553138     iterations=    19 aa      1.82730        -1.30648        0.977091E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93553138     iterations=    11 aa    -0.680119        0.584993        0.160988E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40903887     iterations=    20 aa      1.08333        0.260465        -1.21994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34636258     iterations=    13 aa      1.75669       -0.397789       -0.563846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36324408     iterations=    11 aa     0.167600        -1.07190         1.81085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02938918     iterations=     7 aa     -1.99370         1.98887        0.638927    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93553138     iterations=    16 aa      2.04976       -0.954985        0.295744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36324408     iterations=    13 aa      2.36942       -0.383712       -0.939465    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36324408     iterations=    13 aa    -0.553771       -0.750785        0.364589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67800362     iterations=    13 aa      1.67276         2.21258        -1.33818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42970828     iterations=    15 aa     0.367194       -0.990484        -1.42093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28003599     iterations=    14 aa    -0.118318        0.107435        0.907886E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40903887     iterations=    10 aa    -0.453947        -2.10140        0.530314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04671046     iterations=     6 aa     -1.28460       -0.148871        -2.19347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84053496     iterations=     8 aa    -0.516964        -1.85381       -0.297964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34636258     iterations=     8 aa     0.865956         1.78470         1.32605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97166198     iterations=    10 aa     -1.64463        -1.87642        0.400420    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24258316     iterations=     9 aa      1.12787         1.80374        -1.23996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28003599     iterations=     9 aa      2.69485        -1.29462        0.786545E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24464639     iterations=    15 aa     -1.88481       -0.621766        0.481995    
guidesymopt> BEST orientation guidesym value     -20.93553138     for aa      1.827303347        -1.306475642        0.9770910091E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4768965     RMS=    0.7556366390E-02
guidesymcheck> mean and sd:         0.4462058144        0.3914743267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7877571720        1.7877571720       -3.2885021289
guidesymcheck> mean and sd:         0.4450079148        0.4003163668 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6688562358        2.9590901560       -3.6101742294
      61        1.9310660427        3.7188232147       -3.2885021289
guidesymcheck> suggest replacing atom       61 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53089 E=     -119.5249148299 steps=   45 RMS= 0.53881E-02                               t=     3210.9
guidesymcheck> suggest replacing atom       15 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53090 E=     -120.8578654620 steps=   70 RMS= 0.69241E-02                               t=     3210.9
guidesymcheck> new minimum improves the energy from     -120.4768965     to     -120.8578655    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53091 E=    -120.857982299217     steps=   53 RMS= 0.49916E-02 Markov E=    -120.857865461957     t=     3210.9
guidesymopt> initial guidesym value for identity orientation=    -20.16281473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28933432    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63148108     iterations=    13 aa     -1.39852         1.77238       -0.182126    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94168852     iterations=    10 aa    -0.439261        0.815327       -0.693191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05041861     iterations=    18 aa      1.73464        -1.99697       -0.776264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41587754     iterations=    17 aa     -1.47873         2.28869         1.32886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10180836     iterations=     7 aa     0.373887         1.63002       -0.760889    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94168852     iterations=    14 aa      1.32228         2.73875         1.43292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28933432     iterations=    12 aa     0.800020E-01    0.169168        -1.99745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87263849     iterations=    10 aa     0.208312        -2.33154        0.111079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02928322     iterations=     9 aa    -0.918864       -0.636833        -1.24672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30597073     iterations=    10 aa      1.70821        0.648383        0.594199    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94168852     iterations=    12 aa    -0.848715        0.354281        0.573242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52939722     iterations=    15 aa      1.33915         1.29085        0.808279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22503213     iterations=    10 aa    -0.377514       -0.106688         2.17863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15294391     iterations=    16 aa     -1.22754         1.77721        -1.12807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13508332     iterations=    18 aa     -3.09484        0.485753       -0.623727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30597073     iterations=     8 aa     -1.31357        0.365867       -0.366740    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94168852     iterations=    14 aa    -0.960045        -2.41406        -1.19833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15871393     iterations=    10 aa     -1.93775       -0.478394        -1.24621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15294391     iterations=    14 aa     -1.22059        -1.87999         1.30557    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94168852     iterations=    11 aa      2.20460       -0.581512        0.478546    
guidesymopt> BEST orientation guidesym value     -20.94168852     for aa    -0.4392608950        0.8153267112       -0.6931908272     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8579823     RMS=    0.4991642611E-02
guidesymcheck> mean and sd:         0.4515231984        0.4024514220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.0352247335        2.0352247335       -3.2615169545
guidesymcheck> mean and sd:         0.4397853068        0.3828113727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.9478095481        3.9830342816       -3.2615169545
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53092 E=    -120.855262116411     steps=   68 RMS= 0.74040E-02 Markov E=    -120.857982299217     t=     3211.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53093 E=    -120.864900287248     steps=   61 RMS= 0.55754E-02 Markov E=    -120.855262116411     t=     3211.0
guidesymopt> initial guidesym value for identity orientation=    -20.13638725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14219611    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18689239     iterations=    15 aa      2.08119        -2.07879        0.562316E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50842226     iterations=    14 aa     -2.32402        0.817813        -1.33576    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95434157     iterations=    21 aa      1.16683         2.93137         1.47143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50842226     iterations=    10 aa     -2.30025         1.01861        -1.39816    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50842226     iterations=    13 aa     -1.64046         2.54487        -1.65838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46366463     iterations=    11 aa      1.20089         1.86861        0.261242    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16141229     iterations=     8 aa    -0.498255       -0.312033        -1.37469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95434157     iterations=    17 aa    -0.845572        -2.37228        -1.15640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15521353     iterations=     9 aa      1.85522       -0.624829         1.91580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92832813     iterations=     7 aa     -1.37504         1.75386         1.54533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16141229     iterations=    13 aa     -2.30161         1.71287        0.751852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50842226     iterations=    13 aa     -2.31539        0.211847        -1.11155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46324698     iterations=    16 aa     0.652800         2.22965        0.662424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50842226     iterations=    24 aa    -0.640810        -2.03032        0.452003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50842226     iterations=    10 aa    -0.801877         1.11746         2.30405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41369826     iterations=    12 aa     -1.91812        -2.04825         1.05362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50842226     iterations=    10 aa    -0.380458        -2.12155        0.601506    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95434157     iterations=    23 aa    -0.124631E-01     1.03120        -1.46185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18689239     iterations=    15 aa    -0.226035        0.326712E-01     1.65365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50842226     iterations=    14 aa     0.869743        0.602711       -0.510525    
guidesymopt> BEST orientation guidesym value     -20.95434157     for aa    -0.1246314119E-01     1.031198812        -1.461850752     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8649003     RMS=    0.5575385455E-02
guidesymcheck> mean and sd:         0.4431890504        0.3444517098 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4164663594        0.3232213010 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5529290176        2.8165870256       -3.3008669009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53094 E=    -119.666151165377     steps=   85 RMS= 0.67903E-02 Markov E=    -120.864900287248     t=     3211.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53095 E=    -120.928850761319     steps=   96 RMS= 0.64999E-02 Markov E=    -120.864900287248     t=     3211.2
guidesymopt> initial guidesym value for identity orientation=    -20.21277244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49290708    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49290708     iterations=    10 aa     0.203736         2.32991        0.809082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39061047     iterations=    16 aa      1.01165        0.121448        -1.20916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45030521     iterations=    12 aa    -0.150123       -0.919860        -2.19181    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49290708     iterations=     8 aa    -0.861082       -0.393543       -0.552114    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04258903     iterations=     6 aa     0.271018         1.08827        -1.93436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26735329     iterations=    10 aa     0.676959        -2.92572       -0.976252E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04258903     iterations=    21 aa    -0.146221        -2.37794       -0.924729    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01389382     iterations=    10 aa     0.554251       -0.716182        -2.41370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54355336     iterations=    25 aa     0.997471        0.389866         2.19176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04258903     iterations=    10 aa     -1.07052       -0.328637         1.92683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18543417     iterations=     9 aa     -1.86446       -0.617686        -1.18473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39061047     iterations=    20 aa     0.630360        0.713752        0.129275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18543417     iterations=    12 aa    -0.809697         1.31374         1.56775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54355336     iterations=    21 aa     0.140263       -0.889823        -1.12959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26735329     iterations=    16 aa      1.83167         2.59456        0.231389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25061118     iterations=    15 aa      2.80506        0.873168        0.500068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45030521     iterations=    13 aa     -2.47038       -0.498248E-01    0.537340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54355336     iterations=    20 aa    -0.191903       -0.967034        -1.77938    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04258903     iterations=    15 aa      2.33611        0.889219         1.13703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39061047     iterations=    21 aa     -2.19378       -0.528526       -0.598707    
guidesymopt> BEST orientation guidesym value     -21.04258903     for aa    -0.1462211425        -2.377943951       -0.9247292099     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9288508     RMS=    0.6499943906E-02
guidesymcheck> mean and sd:         0.3941374038        0.2911135888 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314644856        0.3567394733 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53096 E=    -120.928447693654     steps=   74 RMS= 0.75677E-02 Markov E=    -120.928850761319     t=     3211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53097 E=    -120.928511284748     steps=   63 RMS= 0.58450E-02 Markov E=    -120.928447693654     t=     3211.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53098 E=    -120.879002980469     steps=  158 RMS= 0.79813E-02 Markov E=    -120.928511284748     t=     3211.4
guidesymopt> initial guidesym value for identity orientation=    -19.89381294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69763902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69354662     iterations=     8 aa     -1.15245        0.646235         2.20093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71408815     iterations=    17 aa      1.05373        0.123707         1.62312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41784079     iterations=    10 aa    -0.153407         1.06055         1.82761    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71408815     iterations=     9 aa     -1.65748         1.45556        0.521591E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82072277     iterations=    14 aa    -0.587748        -1.45049        0.776009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51167031     iterations=    10 aa    -0.337567       -0.947219        0.840566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95236186     iterations=     8 aa      1.01267       -0.864001         2.05004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13084965     iterations=     9 aa      1.75504        0.191567        0.316320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82072277     iterations=    10 aa      1.74611       -0.895275        -1.70845    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71408815     iterations=     9 aa     -1.03086         1.97603       -0.357176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75350456     iterations=    10 aa    -0.458188        -1.19266       -0.438492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11182396     iterations=     9 aa    -0.679517        -1.55776       -0.812944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89622991     iterations=     6 aa    -0.997631       -0.381052         1.15232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51167031     iterations=    13 aa      1.00748        -1.05812         2.76205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02003888     iterations=    10 aa      1.47872       -0.125840       -0.115365    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71408815     iterations=    12 aa      1.93659         2.02304        -1.41589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77164395     iterations=     8 aa    -0.776255         1.01133        0.337883    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71408815     iterations=    15 aa      1.05134        0.109690         1.59988    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71408815     iterations=    15 aa    -0.147214        -1.06880        -1.72363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11182396     iterations=    14 aa     -2.19587       -0.409558        -2.09025    
guidesymopt> BEST orientation guidesym value     -20.71408815     for aa    -0.1472144071        -1.068800200        -1.723634228     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8790030     RMS=    0.7981315069E-02
guidesymcheck> mean and sd:         0.4438220018        0.3295324029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7999566710        1.7999566710       -3.5395282047
guidesymcheck> mean and sd:         0.4501706883        0.3372096846 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5166681776        2.9317115334       -3.6225976707
      58        1.6112974107        3.4112540817       -3.5395282047
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53099 E=     -119.3916389282 steps=   75 RMS= 0.79877E-02                               t=     3211.5
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53100 E=     -119.2099830753 steps=   60 RMS= 0.69949E-02                               t=     3211.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53101 E=    -119.270352209708     steps=   89 RMS= 0.73341E-02 Markov E=    -120.879002980469     t=     3211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53102 E=    -120.312904364790     steps=   54 RMS= 0.59009E-02 Markov E=    -120.879002980469     t=     3211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53103 E=    -120.160967174046     steps=  104 RMS= 0.72195E-02 Markov E=    -120.879002980469     t=     3211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53104 E=    -120.470666318404     steps=   63 RMS= 0.71646E-02 Markov E=    -120.879002980469     t=     3211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53105 E=    -120.139323138348     steps=   73 RMS= 0.58549E-02 Markov E=    -120.879002980469     t=     3211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53106 E=    -120.910212879138     steps=   58 RMS= 0.61947E-02 Markov E=    -120.879002980469     t=     3211.8
guidesymopt> initial guidesym value for identity orientation=    -19.83232265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65454036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09150326     iterations=    15 aa    -0.199022        -2.91867       -0.372374    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51947397     iterations=    21 aa     -2.94213         1.17080         1.53432    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65454036     iterations=    19 aa     0.118556        -2.31090       -0.783206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09150326     iterations=     9 aa    -0.359073       -0.661590E-01     1.78929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08045505     iterations=    15 aa     0.302250        -1.83630        0.824815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05300770     iterations=     9 aa     -2.16700       -0.478818        -2.04277    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65454036     iterations=    11 aa      1.52167        -1.58151       -0.768876E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02426612     iterations=    22 aa     -1.22453        0.717329       -0.693203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05300770     iterations=    10 aa     0.924508         1.31910        -1.17034    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71598101     iterations=    14 aa      1.52760         2.17421        -1.35256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87615450     iterations=     9 aa    -0.272131       -0.436475         1.64464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35265011     iterations=    12 aa    -0.349747E-01    -2.39415        0.881832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15986825     iterations=     8 aa     0.303995        -2.17894         2.04777    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71598101     iterations=    10 aa     0.928483       -0.327910        0.824915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51947397     iterations=    17 aa      2.22175        -1.32618        -1.32492    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71598101     iterations=    12 aa      1.09601        0.245690         1.83768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05300770     iterations=     9 aa     -1.42715        -1.22417        -1.45016    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71598101     iterations=    17 aa      1.09366        0.223772         1.80453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10890454     iterations=    10 aa     0.854566        -1.80293        -1.75000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65454036     iterations=    12 aa     -1.01313        0.115858         1.25769    
guidesymopt> BEST orientation guidesym value     -20.71598101     for aa      1.527601310         2.174208746        -1.352561663     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9102129     RMS=    0.6194653397E-02
guidesymcheck> mean and sd:         0.4375995659        0.3216365915 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4530371606        1.4530371606       -3.6171516445
guidesymcheck> mean and sd:         0.4394964395        0.3123390506 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53107 E=    -119.872609493827     steps=   75 RMS= 0.62244E-02 Markov E=    -120.910212879138     t=     3211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53108 E=    -120.078395076639     steps=  131 RMS= 0.74998E-02 Markov E=    -120.910212879138     t=     3211.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53109 E=    -120.316168247948     steps=  117 RMS= 0.75381E-02 Markov E=    -120.910212879138     t=     3212.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53110 E=    -120.918615735764     steps=   84 RMS= 0.59129E-02 Markov E=    -120.910212879138     t=     3212.0
guidesymopt> initial guidesym value for identity orientation=    -19.86079824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63533515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77670596     iterations=    16 aa     0.145225         1.31182       -0.962268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17793394     iterations=    15 aa     0.598865        -2.01062        -2.24215    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00657762     iterations=    10 aa     -1.38798        0.265025E-01    0.158330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00657762     iterations=     9 aa      1.73842        0.382031        0.479578    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71471599     iterations=    21 aa     0.923675E-01    -1.02688        -1.23858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11643819     iterations=    15 aa     -1.86480       -0.579325        -1.17248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94200735     iterations=     7 aa      1.42804         1.54061       -0.517507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63533515     iterations=    19 aa      1.60045        -1.51162        0.441677E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09239493     iterations=     8 aa    -0.150437       -0.945722E-01     2.72972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57075024     iterations=    11 aa     -1.06238       -0.387680E-01    -1.35165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38258717     iterations=    10 aa     0.696660        0.579915       -0.409106E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71471599     iterations=    10 aa     -1.73457         1.33254        0.171117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10329942     iterations=    18 aa     -1.88442        -2.43701       -0.471301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10329942     iterations=    23 aa     0.288648        -2.88538       -0.296835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10329942     iterations=    14 aa    -0.453216        -2.91430       -0.377005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11394098     iterations=    10 aa     -1.15639        -1.34286        -1.34362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10329942     iterations=     7 aa      2.82252        0.907454        0.395322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82872657     iterations=     8 aa    -0.926206E-01    -1.93322         1.22583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89963679     iterations=    11 aa    -0.621620         2.63530        0.315430    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71471599     iterations=    11 aa     0.497227       -0.829370       -0.414184    
guidesymopt> BEST orientation guidesym value     -20.71471599     for aa     0.4972269460       -0.8293698845       -0.4141842236     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9186157     RMS=    0.5912865234E-02
guidesymcheck> mean and sd:         0.4411336930        0.3105921448 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4579854341        1.4579854341       -3.6201239128
guidesymcheck> mean and sd:         0.4365459160        0.3175595407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3956449225        2.8536303566       -3.6201239128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53111 E=    -120.621311706525     steps=   99 RMS= 0.67219E-02 Markov E=    -120.918615735764     t=     3212.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53112 E=    -120.877368671409     steps=   87 RMS= 0.73941E-02 Markov E=    -120.918615735764     t=     3212.1
guidesymopt> initial guidesym value for identity orientation=    -19.91055710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70554763    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93441029     iterations=    14 aa     0.698577        0.102522E-01   -0.106830    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11626223     iterations=    22 aa    -0.721169E-01    0.930246E-01   -0.199477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96870070     iterations=     9 aa    -0.513914       -0.168773        -2.00783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39718742     iterations=    12 aa     0.904522        0.276025       -0.787349    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71355464     iterations=    11 aa     -1.63338         1.45955        0.766947E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21345330     iterations=    16 aa     0.551350         1.84398       -0.961123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21345330     iterations=     9 aa      1.78715        0.812955         2.50530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57484356     iterations=    11 aa    -0.272306       -0.989959        0.968159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75035492     iterations=     8 aa     -2.52620       -0.855129        -1.10876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39718742     iterations=    18 aa     0.929634        -1.01772        -2.78451    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71355464     iterations=    12 aa     -1.36616         1.71383       -0.113488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20297391     iterations=     8 aa     -2.39751       -0.955021E-01    -2.28352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06138101     iterations=    14 aa     0.155794         1.79039        -1.42870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84055136     iterations=     7 aa     -1.42142       -0.543374       -0.549067    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71355464     iterations=    11 aa     -2.29776        -1.14533         1.26025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70554763     iterations=    16 aa    -0.219216        0.940825        -1.00892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12768803     iterations=    14 aa      1.50904       -0.816652       -0.889685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20297391     iterations=    12 aa     -1.14521         1.13790        0.985342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17927381     iterations=     9 aa     -1.71054       -0.879815       -0.930491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70554763     iterations=     8 aa     -1.06867       -0.555951         2.32197    
guidesymopt> BEST orientation guidesym value     -20.71355464     for aa     -2.297763586        -1.145332156         1.260253610     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8773687     RMS=    0.7394103440E-02
guidesymcheck> mean and sd:         0.4375433297        0.3178770528 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4700616521        1.4700616521       -3.6216626872
guidesymcheck> mean and sd:         0.4322042196        0.3030249380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4668282456        2.9368898977       -3.6216626872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53113 E=    -120.918468842561     steps=   75 RMS= 0.64789E-02 Markov E=    -120.877368671409     t=     3212.2
guidesymopt> initial guidesym value for identity orientation=    -19.88323822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63205466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17551146     iterations=     8 aa      1.04919         1.34076        -1.29723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85241545     iterations=     6 aa      2.10852       -0.360993        0.169038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59533845     iterations=    13 aa     -1.08593        0.843753        -2.55387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96891079     iterations=    13 aa    -0.343061        -1.04359        0.520602E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05414428     iterations=    21 aa    -0.222651        -2.56918       -0.470360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20042927     iterations=    22 aa      1.51080        0.786509E-01   -0.302282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10291115     iterations=     8 aa    -0.564329         2.37879         2.28045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93892805     iterations=     8 aa     0.577506       -0.532359        -1.61150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39539940     iterations=    12 aa     0.296232        0.900839        0.990796    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71408657     iterations=     8 aa    -0.646965         2.12933       -0.517772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10291115     iterations=    18 aa     0.177677        -2.28690        -2.16292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10291115     iterations=     8 aa     -1.21714         1.14265        -1.31772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14515073     iterations=    13 aa     0.696961        -1.81887         1.11599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10171533     iterations=    15 aa      3.00439        0.497265        0.281599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39539940     iterations=    16 aa    -0.221314         1.06369         1.94247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19594278     iterations=     8 aa     -2.10916       -0.378460E-01     1.53264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59533845     iterations=    13 aa    -0.732255       -0.651947       -0.847538E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59533845     iterations=    13 aa    -0.853259         2.32445         1.20513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17551146     iterations=    21 aa     0.251652         1.54824       -0.527282    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71408657     iterations=    10 aa      2.36784         1.67956        -1.50481    
guidesymopt> BEST orientation guidesym value     -20.71408657     for aa    -0.6469645505         2.129328093       -0.5177724134     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9184688     RMS=    0.6478941027E-02
guidesymcheck> mean and sd:         0.4362608817        0.3150654007 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4405488548        0.3118253923 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5134026408        2.8802646304       -3.6194442093
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53114 E=    -119.803041228099     steps=  112 RMS= 0.72745E-02 Markov E=    -120.918468842561     t=     3212.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53115 E=    -120.837019138499     steps=   83 RMS= 0.59398E-02 Markov E=    -120.918468842561     t=     3212.4
guidesymopt> initial guidesym value for identity orientation=    -20.02144901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23088927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22300480     iterations=    10 aa     -1.47585        0.397063       -0.556174    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21699134     iterations=     8 aa    -0.720371        -1.47087       -0.596942    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87658146     iterations=     8 aa     -2.32463        -1.00277         1.25719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80240663     iterations=    14 aa     -1.06982       -0.133864         1.70030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87658146     iterations=     8 aa     0.835653       -0.514718        0.493934    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20499855     iterations=    16 aa     0.334992         1.31550        0.356261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76690062     iterations=    14 aa     -3.35271        0.610814         1.47737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76690062     iterations=     9 aa    -0.852958       -0.514597       -0.385788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93612272     iterations=    16 aa      1.45351         2.32932        0.749871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50296458     iterations=    12 aa     0.813839        0.439021       -0.401087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21699134     iterations=     8 aa      1.08513         1.21904        -1.03362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23735249     iterations=     9 aa     0.820115        -1.53605        -1.76742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52579744     iterations=    21 aa     0.210382       -0.825335        -1.35104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76690062     iterations=    15 aa    -0.158713         2.33035        0.975449    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87658146     iterations=    10 aa      2.09576         1.85669        -1.47586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80240663     iterations=     7 aa     0.179145         1.06528        -1.71155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18908598     iterations=     9 aa     0.550991        -2.47354       -0.236245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23088927     iterations=    11 aa      2.28236        -1.99335        0.279215E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21699134     iterations=     6 aa    -0.998777         1.31456         1.12445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80240663     iterations=     8 aa     -1.09093       -0.308979         1.96983    
guidesymopt> BEST orientation guidesym value     -20.87658146     for aa     0.8356533560       -0.5147176353        0.4939341206     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8370191     RMS=    0.5939810673E-02
guidesymcheck> mean and sd:         0.4122102137        0.3028586686 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3904523230        1.3904523230       -3.6185844307
guidesymcheck> mean and sd:         0.4219881951        0.3309993985 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5992210230        1.8118040017       -3.5503951320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53116 E=    -120.143585180941     steps=   95 RMS= 0.60775E-02 Markov E=    -120.837019138499     t=     3212.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53117 E=    -119.780491532107     steps=   80 RMS= 0.64193E-02 Markov E=    -120.837019138499     t=     3212.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53118 E=    -119.671782156367     steps=   76 RMS= 0.79084E-02 Markov E=    -120.837019138499     t=     3212.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53119 E=    -119.212119575269     steps=  126 RMS= 0.48223E-02 Markov E=    -120.837019138499     t=     3212.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53120 E=    -118.219899964458     steps=  106 RMS= 0.76489E-02 Markov E=    -120.837019138499     t=     3212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53121 E=    -119.254509137069     steps=  137 RMS= 0.58731E-02 Markov E=    -120.837019138499     t=     3212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53122 E=    -120.141561836207     steps=  134 RMS= 0.69365E-02 Markov E=    -120.837019138499     t=     3212.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53123 E=    -120.275797030332     steps=   59 RMS= 0.79963E-02 Markov E=    -120.837019138499     t=     3212.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53124 E=    -119.853944107783     steps=  113 RMS= 0.66171E-02 Markov E=    -120.837019138499     t=     3212.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53125 E=    -120.536507278886     steps=   73 RMS= 0.46174E-02 Markov E=    -120.837019138499     t=     3213.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53126 E=    -120.701428400085     steps=   64 RMS= 0.52257E-02 Markov E=    -120.837019138499     t=     3213.0
guidesymopt> initial guidesym value for identity orientation=    -20.09381739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55867459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91563622     iterations=    11 aa      2.16012         1.03433         1.72552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91929912     iterations=    11 aa     0.973993         1.04182        -1.37181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02521954     iterations=    18 aa      1.86978         1.12168         1.53335    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83085261     iterations=    21 aa     -1.13182        0.229419        -1.73757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81267801     iterations=    14 aa     0.256247        0.799863       -0.503501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29893766     iterations=     9 aa     0.805730E-01    0.105903        -2.64985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39998959     iterations=    13 aa    -0.436191         1.08062         2.20223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94623461     iterations=    10 aa    -0.408764        0.717243        -2.43228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81267801     iterations=    10 aa     -1.71455        -1.72412       -0.722777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29893766     iterations=    11 aa    -0.118737       -0.312933E-01     2.30294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04235566     iterations=     7 aa     -1.92086       -0.752009       -0.768179E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74680048     iterations=    13 aa     -2.05936        0.779381        0.496124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55867459     iterations=     7 aa     0.864745         1.00195        -2.68864    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83085261     iterations=    13 aa      1.12791         1.84185        0.303548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01396917     iterations=     7 aa     0.680944       -0.336796        -1.14712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16254882     iterations=     9 aa    -0.481305        -1.51663       -0.344973    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83085261     iterations=    13 aa    -0.429877       -0.924356        0.686048    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83085261     iterations=    13 aa    -0.903782       -0.453017       -0.540877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91456711     iterations=     8 aa    -0.578729        0.450975        -1.21707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39998959     iterations=    16 aa    -0.889648        -2.08027        0.454931    
guidesymopt> BEST orientation guidesym value     -20.83085261     for aa    -0.4298769453       -0.9243561232        0.6860479304     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7014284     RMS=    0.5225677663E-02
guidesymcheck> mean and sd:         0.3950995692        0.3049490620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8684234010        1.8684234010       -3.5132585126
guidesymcheck> mean and sd:         0.4105952145        0.3304041316 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.6946376619        2.2231427318       -3.5473292365
      55        1.8224393918        2.3879024080       -3.4662916197
guidesymcheck> suggest replacing atom       55 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53127 E=     -119.7985663856 steps=  126 RMS= 0.56611E-02                               t=     3213.1
guidesymcheck> suggest replacing atom        5 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53128 E=     -119.9733118769 steps=   87 RMS= 0.75231E-02                               t=     3213.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53129 E=    -119.835599600749     steps=  101 RMS= 0.77858E-02 Markov E=    -120.701428400085     t=     3213.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53130 E=    -119.438751578395     steps=  108 RMS= 0.72079E-02 Markov E=    -120.701428400085     t=     3213.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53131 E=    -120.717230110286     steps=   72 RMS= 0.77891E-02 Markov E=    -120.701428400085     t=     3213.3
guidesymopt> initial guidesym value for identity orientation=    -20.06864122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61160907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93720678     iterations=    16 aa    -0.227269       -0.702972         1.96406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30274180     iterations=    15 aa    -0.236393E-01    0.101285        -1.13372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86619850     iterations=    15 aa     0.678347        0.644670        -1.42023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92912444     iterations=     8 aa     -1.18942        0.442574       -0.570058    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82253749     iterations=    11 aa      1.11688        0.408405E-01     1.52825    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82253749     iterations=    10 aa     0.436937       -0.916259       -0.585291    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82253749     iterations=    11 aa    -0.768686        -1.11688        -2.43364    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92912444     iterations=     8 aa      1.73453       -0.861212       -0.587049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93180784     iterations=    10 aa      1.43329         2.25310        0.863658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14704542     iterations=    11 aa     -1.12895         1.04891         2.15196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03193826     iterations=    12 aa    -0.421711         2.45847        0.425544    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94764891     iterations=    18 aa      1.92184        -1.96791        -1.50002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14704542     iterations=     9 aa    -0.843906         1.15910         1.84590    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43657608     iterations=    27 aa     0.860833        -1.05991        -3.00092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43657608     iterations=    27 aa    -0.322097        0.993913         2.07110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66447584     iterations=     9 aa     -2.26804        0.596118        0.360290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03193826     iterations=     8 aa      2.42688        0.943608       -0.727884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20368352     iterations=     7 aa     0.166344       -0.299437        -1.07450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14704542     iterations=     7 aa    -0.948033E-01     1.24660        0.913716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30274180     iterations=     8 aa     0.306780E-01    0.115517        -2.11041    
guidesymopt> BEST orientation guidesym value     -20.94764891     for aa      1.921843764        -1.967914918        -1.500015509     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7172301     RMS=    0.7789050331E-02
guidesymcheck> mean and sd:         0.3915465016        0.3087577439 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5220002953        1.5220002953       -3.5161391670
      55        1.6707339629        1.6707339629       -3.5133434010
guidesymcheck> suggest replacing atom       55 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53132 E=     -119.7803438081 steps=   84 RMS= 0.60779E-02                               t=     3213.4
guidesymcheck> suggest replacing atom        5 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53133 E=     -119.4661974244 steps=   65 RMS= 0.62706E-02                               t=     3213.4
guidesymcheck> mean and sd:         0.3836075794        0.2914398056 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.2705363898        2.0995231302       -3.4125828027
      58        1.5915495197        2.0231041326       -2.9666858821
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53134 E=     -119.0335332614 steps=   69 RMS= 0.74491E-02                               t=     3213.5
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53135 E=     -120.5571006985 steps=   89 RMS= 0.78434E-02                               t=     3213.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53136 E=    -120.331860378519     steps=   63 RMS= 0.68171E-02 Markov E=    -120.717230110286     t=     3213.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53137 E=    -120.614508121533     steps=   54 RMS= 0.71438E-02 Markov E=    -120.717230110286     t=     3213.6
guidesymopt> initial guidesym value for identity orientation=    -19.87650326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19305163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79742271     iterations=    14 aa     0.999527         1.06438       -0.498612    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19305163     iterations=     6 aa     -1.03293       -0.820166         2.50090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98608902     iterations=    12 aa     0.481032        -2.04271        0.859625    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57109187     iterations=    15 aa    -0.295228        -1.00042        0.918122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50909928     iterations=    12 aa     -1.92514        -1.82269         1.14796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54201635     iterations=    10 aa     0.512528         2.32990        -1.04146    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57109187     iterations=    11 aa     0.996428         1.91758        0.362487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13431074     iterations=     8 aa    -0.237583        0.911755         2.03612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50909928     iterations=    11 aa     0.805975        0.766609         2.33251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98608902     iterations=    11 aa     -1.56000        -1.30038       -0.544688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79088899     iterations=    11 aa    -0.279545         1.26253        0.324171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02259512     iterations=    11 aa      1.34693       -0.725248       -0.729494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78262138     iterations=    12 aa    -0.424955         2.44365        0.457950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50909928     iterations=    13 aa     -2.31542        0.214512        0.422353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06444467     iterations=    13 aa     -2.14857         2.40262        0.454236E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54201635     iterations=    23 aa     0.693756         1.90715         3.40908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06444467     iterations=    10 aa    -0.893913E-01    0.564424E-02    0.893201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98608902     iterations=    13 aa     -1.27927        0.914775         2.38468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84638932     iterations=    10 aa     -1.07520        0.776582       -0.108021E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02259512     iterations=    11 aa      1.10207         1.24268         1.39987    
guidesymopt> BEST orientation guidesym value     -20.57109187     for aa     0.9964280058         1.917583757        0.3624865387     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6145081     RMS=    0.7143809893E-02
guidesymcheck> mean and sd:         0.4242821620        0.3544091048 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.5303999766        1.5303999766       -3.5484694287
      55        1.5365301770        1.5365301770       -3.6016844250
       5        1.6942119167        1.6942119167       -3.5533660259
guidesymcheck> suggest replacing atom        5 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53138 E=     -119.1199120894 steps=   76 RMS= 0.51955E-02                               t=     3213.7
guidesymcheck> suggest replacing atom        8 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53139 E=     -119.6318726159 steps=   93 RMS= 0.64783E-02                               t=     3213.7
guidesymcheck> mean and sd:         0.4302586601        0.3698102249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.1307987451        3.8250106618       -3.9090904969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53140 E=    -119.778033467937     steps=  132 RMS= 0.77393E-02 Markov E=    -120.614508121533     t=     3213.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53141 E=    -120.873301976349     steps=  128 RMS= 0.58494E-02 Markov E=    -120.614508121533     t=     3213.9
guidesymopt> initial guidesym value for identity orientation=    -20.08132475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26962791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98502404     iterations=    11 aa     -1.27631       -0.873486        -1.98529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11958320     iterations=    11 aa     0.536343        -1.53101        0.666023    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55954579     iterations=    11 aa     0.579305       -0.800048       -0.210714    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55954579     iterations=     9 aa     -1.26105         1.75243       -0.136248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26962791     iterations=    16 aa    -0.560440E-01   -0.103642         3.05874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08334464     iterations=     6 aa      1.49786       -0.315948        -2.22337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47438855     iterations=    12 aa     0.929044        -1.14449         2.65699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11958320     iterations=     9 aa    -0.292400        -1.55685       -0.147625    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55954579     iterations=     7 aa     0.529722       -0.837035       -0.325307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80794155     iterations=     9 aa    -0.167994         2.75970        0.172023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28145507     iterations=    16 aa     0.906374       -0.649925       -0.212647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82101235     iterations=     8 aa    -0.258753        0.970542        -2.38632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08506316     iterations=     5 aa     -1.45573        0.766245       -0.645548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47438855     iterations=    16 aa      2.09393        -1.52727        -1.40684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01240512     iterations=     7 aa     0.263260       -0.198231       -0.212265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80794155     iterations=    10 aa     0.578173       -0.167720         3.03554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22668696     iterations=    10 aa    -0.306910         1.08577         1.99855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76382879     iterations=    11 aa    -0.640973        0.734637E-01   -0.710422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08401211     iterations=     7 aa    -0.208858        -1.43155        -1.08424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83792517     iterations=    10 aa     0.549864        -2.22070        -1.51084    
guidesymopt> BEST orientation guidesym value     -20.55954579     for aa     0.5793054664       -0.8000482719       -0.2107138144     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8733020     RMS=    0.5849396879E-02
guidesymcheck> mean and sd:         0.4446180530        0.3070428291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4420370092        1.4420370092       -3.3766901517
guidesymcheck> mean and sd:         0.4459780134        0.3179168922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4334961455        2.5619340285       -3.5910996542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53142 E=    -120.435814945410     steps=   70 RMS= 0.77717E-02 Markov E=    -120.873301976349     t=     3214.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53143 E=    -119.419894471367     steps=  100 RMS= 0.78044E-02 Markov E=    -120.873301976349     t=     3214.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53144 E=    -120.130265951001     steps=  126 RMS= 0.74876E-02 Markov E=    -120.873301976349     t=     3214.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53145 E=    -120.586720627733     steps=  109 RMS= 0.65577E-02 Markov E=    -120.873301976349     t=     3214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53146 E=    -119.790173799685     steps=  109 RMS= 0.74046E-02 Markov E=    -120.873301976349     t=     3214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53147 E=    -120.054501849126     steps=  136 RMS= 0.68361E-02 Markov E=    -120.873301976349     t=     3214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53148 E=    -120.447440556449     steps=  104 RMS= 0.75155E-02 Markov E=    -120.873301976349     t=     3214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53149 E=    -120.864756994599     steps=   78 RMS= 0.67861E-02 Markov E=    -120.873301976349     t=     3214.4
guidesymopt> initial guidesym value for identity orientation=    -20.05102797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22960833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02185056     iterations=    13 aa     0.439674        -1.98719        -2.26829    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27261706     iterations=     9 aa      1.62367        -2.18203         1.34552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22960833     iterations=    12 aa      2.00569        -2.31114        0.335510E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74512550     iterations=     9 aa     -2.26360        0.250449        0.778710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76686861     iterations=     8 aa    -0.440356        0.855561         1.13118    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74512550     iterations=    15 aa     0.970721         2.28958        -1.21276    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22960833     iterations=    10 aa    -0.855908E-01    0.345794E-01     1.46972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03817069     iterations=    10 aa    -0.956304        -1.71472       -0.482606E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38287855     iterations=     7 aa     -1.09137       -0.683423         2.41398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02185056     iterations=     9 aa     -1.44143         1.14336        -1.21039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69910628     iterations=    10 aa    -0.954072       -0.384718       -0.646894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09084536     iterations=     8 aa      1.54210       -0.121785         1.48455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22944911     iterations=     9 aa    -0.957956         1.20589        0.808946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02185056     iterations=    10 aa     -1.67135        0.371751       -0.559368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69910628     iterations=    10 aa     0.472306E-01    -1.13744         1.58215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89921542     iterations=     8 aa     -2.06053       -0.865432        -1.55677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22960833     iterations=    10 aa     0.564669E-01    0.844469E-01    -2.08036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31051129     iterations=    11 aa    -0.619242        -2.33638        0.550184    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22960833     iterations=    14 aa     0.220206E-02    0.874658E-01   -0.952786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06699915     iterations=    11 aa      1.64105        0.166246        0.258053E-01
guidesymopt> BEST orientation guidesym value     -20.74512550     for aa     -2.263604016        0.2504491301        0.7787104809     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8647570     RMS=    0.6786126139E-02
guidesymcheck> mean and sd:         0.4277822629        0.3210808100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.4547136774        1.4547136774       -3.5135778306
      58        1.5290799119        1.5290799119       -3.3928722165
guidesymcheck> suggest replacing atom       58 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53150 E=     -120.8637757617 steps=   44 RMS= 0.74940E-02                               t=     3214.4
guidesymcheck> suggest replacing atom        5 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53151 E=     -120.8651493443 steps=   57 RMS= 0.68592E-02                               t=     3214.5
guidesymcheck> mean and sd:         0.4279857036        0.3226061483 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8876220640        3.4167019758       -3.3852265335
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53152 E=    -120.834576723272     steps=   86 RMS= 0.62657E-02 Markov E=    -120.864756994599     t=     3214.5
guidesymopt> initial guidesym value for identity orientation=    -20.26322066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42024382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18928810     iterations=    14 aa    -0.465509E-01     2.22200        0.594161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17255299     iterations=    15 aa    -0.258837        -1.32753       -0.931138    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11227066     iterations=    15 aa      1.11019        0.892779         2.65903    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11227066     iterations=    16 aa      1.47404         2.14472        -1.35713    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11227066     iterations=    18 aa     0.880880       -0.470490        0.609222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13467368     iterations=    11 aa    -0.516940         3.00430        0.139357    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32933422     iterations=     8 aa    -0.645642        -3.10606        0.559187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42024382     iterations=     8 aa      1.35646        -2.75553        0.660256E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18850208     iterations=    17 aa      1.66343       -0.134758       -0.179729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27144724     iterations=    10 aa      1.13952         1.48973        -2.51716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42024382     iterations=    17 aa     -1.53311        -2.65603       -0.520389E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11227066     iterations=     8 aa     0.462411E-01    -1.06050        -1.28650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83314706     iterations=    13 aa      2.24078        -1.04165        -1.23103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83633350     iterations=     8 aa     -1.40226       -0.714986       -0.780360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52987843     iterations=    12 aa    -0.416255        0.927595         2.27769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51790562     iterations=    13 aa     -2.10484       -0.219579         2.26500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83314706     iterations=    13 aa     0.786755        -1.15636         2.55518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23171219     iterations=     9 aa      1.24640        -1.23920         1.29064    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07640237     iterations=    10 aa     -2.19389       -0.896666        -1.06290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17255299     iterations=     8 aa     0.628211        -1.13625        0.257862    
guidesymopt> BEST orientation guidesym value     -21.11227066     for aa      1.110191662        0.8927790073         2.659029808     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8345767     RMS=    0.6265697877E-02
guidesymcheck> mean and sd:         0.3802665053        0.2599339443 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3791797206        0.2568806570 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53153 E=    -120.833663656281     steps=   54 RMS= 0.78113E-02 Markov E=    -120.834576723272     t=     3214.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53154 E=    -120.800575453853     steps=   82 RMS= 0.77582E-02 Markov E=    -120.833663656281     t=     3214.6
guidesymopt> initial guidesym value for identity orientation=    -20.15668911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74568939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20508055     iterations=     6 aa     -1.92843         1.30296       -0.428497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63023352     iterations=    11 aa     -1.09858        0.195476        -1.66429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02002684     iterations=     8 aa     0.440390        -2.86312        -1.02963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37754519     iterations=    15 aa      1.77168         1.58290        0.346117E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33804679     iterations=    11 aa     0.703859         1.86769         1.68197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28048306     iterations=    13 aa    -0.361863        -2.91955        0.848259E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28048306     iterations=    12 aa     -1.18276        -2.69991       -0.761726E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63023352     iterations=    14 aa    -0.302647         2.36155         1.03590    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14699891     iterations=    17 aa     0.963317       -0.306190        0.926524    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14699891     iterations=    11 aa     0.242966         2.33055       -0.938753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63023352     iterations=    13 aa      1.22605         1.79930        0.268271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42641595     iterations=    13 aa     0.154545        -2.18454        0.734033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28048306     iterations=    17 aa     -2.48076         2.07320       -0.277231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51471383     iterations=    10 aa     -2.00670        0.661291E-01     2.04819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08490932     iterations=    11 aa     -1.25177       -0.422246       -0.685102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51471383     iterations=    11 aa      1.86546        0.708742        -2.02944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38303876     iterations=    18 aa      1.11484        0.163077        0.581471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26924338     iterations=    14 aa     0.999271         1.82312        -1.44324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51471383     iterations=    10 aa     -1.71441       -0.969042        -1.77605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29464252     iterations=    14 aa    -0.701615        -3.08999        0.529703    
guidesymopt> BEST orientation guidesym value     -21.14699891     for aa     0.9633170623       -0.3061903703        0.9265236610     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8005755     RMS=    0.7758206156E-02
guidesymcheck> mean and sd:         0.4013349603        0.3072655335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5783102558        1.5783102558       -3.4972213714
guidesymcheck> mean and sd:         0.3972423916        0.3063841207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7454279921        3.3237382480       -3.4972213714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53155 E=    -118.993511826364     steps=  124 RMS= 0.57613E-02 Markov E=    -120.800575453853     t=     3214.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53156 E=    -120.820678431722     steps=   62 RMS= 0.62747E-02 Markov E=    -120.800575453853     t=     3214.8
guidesymopt> initial guidesym value for identity orientation=    -20.04425855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80493428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96252700     iterations=    16 aa    -0.865661        0.457980        0.573971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67723015     iterations=     9 aa     0.990128        0.345085       -0.902345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42586232     iterations=    16 aa      1.01587        0.780096       -0.584755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47628105     iterations=     7 aa     -1.04430        -1.25515         1.35617    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96252700     iterations=    16 aa    -0.387461        0.905860       -0.677307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42586232     iterations=    13 aa    -0.296041         1.35151         1.35249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47628105     iterations=     9 aa      1.30979         1.22008         1.07626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67723015     iterations=    15 aa     0.810183        0.610671       -0.337465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96252700     iterations=    12 aa    -0.893263        0.414554        0.669622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37809951     iterations=     7 aa     0.172053       -0.263647        -1.08666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42586232     iterations=    11 aa      1.35973        0.267843        -1.36391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11818502     iterations=    10 aa     -1.45141        0.546647         1.93996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47628105     iterations=     9 aa     -1.43340       -0.385740        0.386620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23271355     iterations=    13 aa     -2.18185         1.46070        0.750015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80493428     iterations=    15 aa    -0.630267E-01    -1.06388         1.45031    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19915233     iterations=    10 aa    -0.253808       -0.153789E-01     2.00220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67723015     iterations=     8 aa    -0.212781        -2.21833        0.739473    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10742490     iterations=    13 aa    -0.145716        -1.12040        -1.66690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96252700     iterations=    14 aa     0.493703         1.10914        -2.15389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49778099     iterations=    12 aa    -0.583729        -2.77163         1.75332    
guidesymopt> BEST orientation guidesym value     -21.10742490     for aa    -0.1457158187        -1.120395808        -1.666903027     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8206784     RMS=    0.6274715992E-02
guidesymcheck> mean and sd:         0.4259290444        0.3178055249 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4102084232        0.2940987410 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53157 E=    -120.820569547535     steps=   66 RMS= 0.75381E-02 Markov E=    -120.820678431722     t=     3214.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53158 E=    -120.820293232978     steps=   57 RMS= 0.76652E-02 Markov E=    -120.820569547535     t=     3214.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53159 E=    -120.128377465650     steps=  117 RMS= 0.60664E-02 Markov E=    -120.820293232978     t=     3214.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53160 E=    -119.782594225311     steps=   78 RMS= 0.69075E-02 Markov E=    -120.820293232978     t=     3215.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53161 E=    -120.462123183378     steps=   83 RMS= 0.53408E-02 Markov E=    -120.820293232978     t=     3215.0
guidesymopt> initial guidesym value for identity orientation=    -20.01279426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86319525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52971132     iterations=    19 aa    -0.176123E-01    -1.08956         1.51715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98910787     iterations=     7 aa      1.59256       -0.998124         1.73342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05768570     iterations=    13 aa     0.329280        0.344486       -0.775274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33250336     iterations=    14 aa     -1.45271       -0.232113        0.196770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40961477     iterations=     8 aa     -1.51680        -1.88189         1.49039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66600165     iterations=     9 aa     0.841688        0.573059E-01     1.18567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40961477     iterations=     8 aa     0.534912         2.43429        -1.57426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11080500     iterations=    13 aa     0.854571       -0.280471         2.45302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20930575     iterations=    11 aa     0.236962        0.149255         1.71294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76519460     iterations=    14 aa    -0.578923        0.769123       -0.255822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20930575     iterations=     9 aa     -1.76540         2.34344       -0.213213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17035870     iterations=    15 aa    -0.479740E-01    -1.69199         2.04771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40961477     iterations=    10 aa    -0.601515         2.10917        -1.10012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49754738     iterations=    11 aa    -0.875440         1.05672         2.48430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33250336     iterations=     8 aa      1.65710       -0.298838       -0.325439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07763379     iterations=     9 aa    -0.612998        -1.23853        -1.18111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13668316     iterations=    10 aa     0.299745        -2.95326        0.117108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47079466     iterations=    16 aa    -0.144205       -0.928571        0.935381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33250336     iterations=     5 aa    -0.861294        -1.45830         1.57941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33531500     iterations=    12 aa     0.188016        -2.01233        0.906518    
guidesymopt> BEST orientation guidesym value     -20.86319525     for aa    -0.1076743411        -1.125843936        -1.600010253     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4621232     RMS=    0.5340801004E-02
guidesymcheck> mean and sd:         0.4360100208        0.3049656232 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4343801342        0.3204154232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6439934083        2.5394339538       -3.3022134208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53162 E=    -120.460902459265     steps=   64 RMS= 0.75851E-02 Markov E=    -120.462123183378     t=     3215.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53163 E=    -120.474410656676     steps=   71 RMS= 0.73761E-02 Markov E=    -120.460902459265     t=     3215.1
guidesymopt> initial guidesym value for identity orientation=    -19.99320986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25644184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64579686     iterations=    19 aa    -0.322594E-01     1.08283         1.42230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07324485     iterations=     8 aa      2.72450         1.10276       -0.180785    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56924377     iterations=    15 aa     -1.52428         2.22115         1.40849    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70113738     iterations=    15 aa     0.681454E-01     1.13894        -1.45963    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87271507     iterations=    13 aa    -0.657100         2.18669       -0.515413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06166328     iterations=    13 aa    -0.420578         1.55323        0.690566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70113738     iterations=    18 aa      1.36860        -1.60924       -0.531334E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49852730     iterations=     9 aa     -1.97433        0.443561        0.244165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70113738     iterations=    19 aa     -1.13364        0.401588E-01     1.41913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70113738     iterations=    15 aa    -0.982152        0.399393        0.790468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58577368     iterations=    13 aa      2.43155        0.376947        0.939679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15331088     iterations=    14 aa     -1.43649        -2.73583        0.273533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47138435     iterations=     8 aa      2.55496       -0.850279        -1.17059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47138435     iterations=     8 aa     0.631953       -0.867031         2.23058    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64579686     iterations=     9 aa    -0.979558E-01     1.09586         1.52853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06406579     iterations=     9 aa      1.19915       -0.708229        -1.75724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56924377     iterations=     9 aa     -1.90260         2.06563         1.47634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49852730     iterations=    26 aa     0.982883       -0.554010       -0.178409    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64579686     iterations=    11 aa     -1.88862         2.13735        -1.52138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05001414     iterations=    22 aa    -0.414951        0.989596        0.814903    
guidesymopt> BEST orientation guidesym value     -20.87271507     for aa    -0.6571002709         2.186686252       -0.5154126737     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4744107     RMS=    0.7376097797E-02
guidesymcheck> mean and sd:         0.4220501024        0.3046295809 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4299945726        0.3284313137 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5446809334        2.2600575173       -2.8508546278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53164 E=    -119.806969025437     steps=  109 RMS= 0.70573E-02 Markov E=    -120.474410656676     t=     3215.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53165 E=    -119.265901475590     steps=   79 RMS= 0.52878E-02 Markov E=    -120.474410656676     t=     3215.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53166 E=    -120.098844373944     steps=  102 RMS= 0.64227E-02 Markov E=    -120.474410656676     t=     3215.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53167 E=    -120.437274752934     steps=   79 RMS= 0.65918E-02 Markov E=    -120.474410656676     t=     3215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53168 E=    -119.539386700291     steps=  118 RMS= 0.74805E-02 Markov E=    -120.474410656676     t=     3215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53169 E=    -120.400073384424     steps=  143 RMS= 0.74810E-02 Markov E=    -120.474410656676     t=     3215.5
guidesymopt> initial guidesym value for identity orientation=    -20.06195259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45920706    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65879770     iterations=    13 aa     -2.44767       -0.462815        0.984862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79533379     iterations=    33 aa     0.445171         1.06455        -2.22753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65879770     iterations=    16 aa     0.923185       -0.162492         1.19146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45920706     iterations=    26 aa     -2.29813       -0.981871E-01   -0.847512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65879770     iterations=    12 aa     -2.23741        0.640017        0.557439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12885120     iterations=    15 aa     -1.56805       -0.708408E-03    0.337314E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31665020     iterations=    12 aa      2.26150       -0.567749       -0.999844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36327347     iterations=    11 aa      2.30893        0.515854       -0.781658    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79533379     iterations=    15 aa     -1.02982       -0.255405         1.82814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15351617     iterations=    12 aa      3.17165       -0.120972       -0.106713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91711689     iterations=    12 aa     0.789530         3.13484        0.479896    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79533379     iterations=    10 aa      2.22583       -0.554826        0.539499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45920706     iterations=    13 aa     0.237493        0.992653        0.966385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87887579     iterations=     7 aa     0.347717        -1.41260        -2.17487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10328507     iterations=     9 aa     0.626206        -1.01691        0.727456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36327347     iterations=    14 aa     -1.13805        0.577581        -2.60952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91766274     iterations=    10 aa      2.86667        0.846734E-01    0.236674    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79533379     iterations=    18 aa     0.220732         1.05099        -1.89253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45920706     iterations=    18 aa    -0.656235E-01     1.08575         1.49981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45920706     iterations=    14 aa     0.766570        0.610436       -0.250132    
guidesymopt> BEST orientation guidesym value     -20.79533379     for aa     0.2207315725         1.050994458        -1.892526887     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4000734     RMS=    0.7480975595E-02
guidesymcheck> mean and sd:         0.4451742012        0.3721298300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6820282542        1.6820282542       -3.2062007433
guidesymcheck> mean and sd:         0.4546308882        0.3486592392 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53170 E=    -120.151557055788     steps=   83 RMS= 0.61367E-02 Markov E=    -120.400073384424     t=     3215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53171 E=    -119.585287617445     steps=   68 RMS= 0.61802E-02 Markov E=    -120.400073384424     t=     3215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53172 E=    -120.057260354423     steps=  108 RMS= 0.67848E-02 Markov E=    -120.400073384424     t=     3215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53173 E=    -120.445898796227     steps=  142 RMS= 0.79700E-02 Markov E=    -120.400073384424     t=     3215.8
guidesymopt> initial guidesym value for identity orientation=    -19.96813478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77181187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39441900     iterations=     9 aa     -1.46224         1.51690       -0.480433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39441900     iterations=    13 aa    -0.147236         2.35971        -1.24924    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95128753     iterations=    14 aa     0.375534       -0.682186        -2.67780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06276427     iterations=    10 aa      1.05465        0.634029        -1.64289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34933001     iterations=     9 aa      2.32071         1.67219         1.05000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14045895     iterations=     9 aa    -0.855582E-01    -1.58010        0.220496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22330902     iterations=    13 aa      1.02727        -3.07053        0.153897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03884190     iterations=     7 aa     0.294548        -1.67331         1.55569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87002787     iterations=    10 aa      2.05159        0.633348        0.202625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48068879     iterations=     7 aa     -2.42843        0.867648E-01    0.537619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60884130     iterations=    18 aa     0.228885        -2.31498        0.895686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39441900     iterations=    12 aa     0.455925         1.68176         2.90754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39441900     iterations=    12 aa      1.10978        0.279068         1.17607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06276427     iterations=    12 aa     0.503024        -2.03141        0.427638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91915546     iterations=    17 aa      1.19612        -1.36541       -0.976869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39441900     iterations=    15 aa     -1.26718         1.71864       -0.636223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50615826     iterations=    15 aa      2.33619        0.733550         1.05848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60884130     iterations=     7 aa     0.542792        0.807641        0.235874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87002787     iterations=    10 aa    -0.389747        -1.16114         2.01577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95128753     iterations=    14 aa     0.213215        0.603678         1.77010    
guidesymopt> BEST orientation guidesym value     -20.77181187     for aa     0.8109278355       -0.4578216362        0.5586242607     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4458988     RMS=    0.7969981608E-02
guidesymcheck> mean and sd:         0.4424463235        0.3199504530 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4465859685        0.3454603171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.8862322532        2.6591366757       -3.7067847592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53174 E=    -120.620681305307     steps=  114 RMS= 0.75566E-02 Markov E=    -120.445898796227     t=     3215.9
guidesymopt> initial guidesym value for identity orientation=    -20.11926768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92546921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36343348     iterations=    11 aa     0.543686        -2.58894       -0.900536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13729027     iterations=     8 aa     0.309016        0.322511       -0.960266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97871200     iterations=    16 aa    -0.883760        -1.17649       -0.173754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53170334     iterations=    11 aa     0.511525         1.04157        0.200537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83575481     iterations=     7 aa    -0.191647         2.21037        0.887076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69616769     iterations=    11 aa     0.822265        -2.07911       -0.644632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65754833     iterations=     8 aa     0.685445        0.688352       -0.299448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18113741     iterations=    15 aa      1.89334        0.581798       -0.572747E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65754833     iterations=    23 aa      1.86674        -1.88199         1.37275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22012016     iterations=     5 aa     0.128792       -0.665405        0.592438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83575481     iterations=    15 aa      1.63661         1.31066       -0.275990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65754833     iterations=    18 aa     -2.41298        0.980704        -1.33085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18113741     iterations=    16 aa    -0.482208        -1.20367         1.48153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63769037     iterations=    10 aa     -1.63331         1.33685       -0.272029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31753352     iterations=    15 aa     0.512372         1.77537       -0.486652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22496330     iterations=     8 aa      2.88767       -0.333195       -0.863421    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69616769     iterations=     6 aa    -0.515402        0.864513       -0.751390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44299021     iterations=     8 aa     0.416420        -2.79335       -0.309514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65754833     iterations=    14 aa      1.80495        -1.91612         1.35677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16163195     iterations=     7 aa    -0.832859        -1.38580         2.11119    
guidesymopt> BEST orientation guidesym value     -20.92546921     for aa     0.1881384852       -0.9694777669        -1.075104022     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6206813     RMS=    0.7556579294E-02
guidesymcheck> mean and sd:         0.4110664150        0.3310862890 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4999160144        1.4999160144       -3.8330249815
      35        1.7949033077        1.7949033077       -3.2553494794
guidesymcheck> suggest replacing atom       35 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53175 E=     -120.2242449837 steps=   69 RMS= 0.74206E-02                               t=     3216.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53176 E=     -119.6619966497 steps=   78 RMS= 0.71408E-02                               t=     3216.0
guidesymcheck> mean and sd:         0.4069980540        0.3061484035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6562058933        3.4511092010       -3.3122113306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53177 E=    -118.986978176094     steps=  152 RMS= 0.77174E-02 Markov E=    -120.620681305307     t=     3216.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53178 E=    -119.440453644860     steps=   87 RMS= 0.79700E-02 Markov E=    -120.620681305307     t=     3216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53179 E=    -119.849114488007     steps=  102 RMS= 0.77722E-02 Markov E=    -120.620681305307     t=     3216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53180 E=    -120.429687590875     steps=   84 RMS= 0.66507E-02 Markov E=    -120.620681305307     t=     3216.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.00101515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73407959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23373629     iterations=     9 aa     0.440246         1.09592         2.38389    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03820672     iterations=    14 aa    -0.947044        -1.54913        0.422528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21798705     iterations=     7 aa    -0.377326        0.738345        0.415533E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14751503     iterations=    12 aa     0.399691E-03    -1.19830       -0.414697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02207992     iterations=    10 aa    -0.893682        -2.06970       -0.331808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94139600     iterations=     7 aa     0.855798        -1.02584        -1.98083    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10199888     iterations=    11 aa     0.544767E-01    0.170288         3.09333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19499099     iterations=    12 aa      2.48708        0.131714        -1.94140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02329773     iterations=    11 aa      1.65143        0.237886       -0.744262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43947317     iterations=     7 aa     0.363637        -2.04420       -0.841340    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73407959     iterations=    16 aa     0.399708E-01    -1.03394        -1.39131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55980136     iterations=     6 aa     -2.34256         1.38154        -1.45436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11062562     iterations=     5 aa     -2.17160        -1.16514         1.93405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24811063     iterations=    12 aa    -0.563059        -1.67462       -0.339799E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19499099     iterations=    12 aa     0.124668E-01     1.81844       -0.103360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55980136     iterations=    22 aa    -0.378620         1.06539         1.69835    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73407959     iterations=    12 aa      1.07545        0.193923         1.74407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02329773     iterations=     9 aa      1.42832        -1.66653        -2.09078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24811063     iterations=    14 aa    -0.354404         1.39225        0.914792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19499099     iterations=    14 aa    -0.965040         1.60133        0.668192    
guidesymopt> BEST orientation guidesym value     -20.73407959     for aa     0.3997075748E-01    -1.033935077        -1.391307560     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4296876     RMS=    0.6650674648E-02
guidesymcheck> mean and sd:         0.4262348530        0.3076677775 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4332653294        0.3321819146 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53181 E=    -120.430240074171     steps=   64 RMS= 0.51348E-02 Markov E=    -120.429687590875     t=     3216.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53182 E=    -120.081834708874     steps=   90 RMS= 0.71174E-02 Markov E=    -120.430240074171     t=     3216.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53183 E=    -120.155748994556     steps=  151 RMS= 0.78464E-02 Markov E=    -120.430240074171     t=     3216.5
guidesymopt> initial guidesym value for identity orientation=    -20.04388389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67451055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08504237     iterations=     8 aa     -1.14279         2.77170        0.336018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20410317     iterations=     9 aa     0.338367E-01    -1.00286       -0.729114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37414903     iterations=    16 aa     -1.09725        0.973264E-01     1.14829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37414903     iterations=     8 aa     -1.88264        -2.01233        -1.56707    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10158950     iterations=     8 aa      1.81983       -0.593653       -0.807777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41227534     iterations=    14 aa    -0.919727       -0.359541        -1.17228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36056283     iterations=     7 aa     -1.38536       -0.978427        -1.55747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14110418     iterations=    11 aa      1.44926       -0.916191         2.11470    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67451055     iterations=     5 aa     -1.30395        0.949667         2.57013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41405428     iterations=    11 aa      2.18938         1.02122       -0.258463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08441888     iterations=     6 aa      1.08450       -0.920076       -0.651468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19109276     iterations=     8 aa    -0.364953       -0.614490         1.85837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97262736     iterations=     8 aa      2.34900        0.643555        -1.36511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59944021     iterations=     6 aa    -0.531511E-01     1.06263         1.33730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01529333     iterations=    23 aa     0.590287        -1.22485       -0.691828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12696644     iterations=     7 aa      1.47267         1.40630         1.24793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19109276     iterations=    11 aa    -0.363356        0.672820        -2.20673    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39011198     iterations=     8 aa     -2.38370       -0.967161E-01    0.481493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06287420     iterations=     9 aa     -2.90973         1.27654       -0.514335E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10158950     iterations=    11 aa      1.68724        -1.07750        -1.13802    
guidesymopt> BEST orientation guidesym value     -20.67451055     for aa     -1.303946817        0.9496669256         2.570127472     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1557490     RMS=    0.7846408105E-02
guidesymcheck> mean and sd:         0.4908286412        0.4364569353 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.8466564398        1.8466564398       -3.5482095613
      50        2.0376049388        2.0376049388       -3.6050054220
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53184 E=     -120.1880647290 steps=   53 RMS= 0.58061E-02                               t=     3216.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53185 E=     -120.1872156005 steps=   53 RMS= 0.71395E-02                               t=     3216.6
guidesymcheck> mean and sd:         0.4452051479        0.3316517657 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.1557490     to     -120.1880647    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53186 E=    -119.933533107301     steps=   86 RMS= 0.44270E-02 Markov E=    -120.188064728980     t=     3216.6
guidesymopt> initial guidesym value for identity orientation=    -20.08778574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03108333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25548112     iterations=     8 aa      2.75356        -1.03753        -1.07013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94903705     iterations=     5 aa     -2.40654        0.968781       -0.370418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58200541     iterations=    16 aa     0.493170        -1.17614         2.00991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51505336     iterations=    12 aa     0.856421         1.26937        -2.51465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03321470     iterations=    15 aa      1.36496       -0.596027        -1.02937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09441648     iterations=     8 aa     -1.68061       -0.786645        -1.24619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27830074     iterations=     7 aa     0.328002       -0.634448        0.106948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58200541     iterations=     9 aa    -0.534505       -0.900812        0.355229    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03108333     iterations=    12 aa      1.39589       -0.275508        -2.09737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30007364     iterations=    19 aa     -1.96564       -0.715939        0.930880    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03108333     iterations=    16 aa    -0.559987         1.19413         1.74391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51505336     iterations=     9 aa      1.51480        -1.38694       -0.402477E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30007364     iterations=     8 aa     -1.99256       -0.533465        0.824626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48912090     iterations=     7 aa    -0.416953         2.29974        0.704152    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03108333     iterations=    12 aa      1.25729        -1.95440         1.33244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95094932     iterations=    14 aa     -1.76865        0.716295        -1.71070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19267573     iterations=    11 aa      2.91560       -0.928258        0.134986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59928750     iterations=     8 aa      2.53775       -0.395196       -0.767574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52913459     iterations=    12 aa     0.825706        -3.36888         1.17572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42487520     iterations=    18 aa      1.33952         1.22552        -1.27211    
guidesymopt> BEST orientation guidesym value     -21.03108333     for aa    -0.5599866876         1.194128645         1.743905619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1880647     RMS=    0.4427023979E-02
guidesymcheck> mean and sd:         0.4369630960        0.4045048846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8999326679        1.8999326679       -3.6262502010
guidesymcheck> mean and sd:         0.4146445684        0.3482082616 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53187 E=    -119.518373978715     steps=  143 RMS= 0.54152E-02 Markov E=    -120.188064728980     t=     3216.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53188 E=    -120.498614188015     steps=   80 RMS= 0.53527E-02 Markov E=    -120.188064728980     t=     3216.8
guidesymopt> initial guidesym value for identity orientation=    -19.97412097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49556529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16111748     iterations=    13 aa    -0.244367        0.233456        -2.07837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49556529     iterations=    10 aa     0.621261       -0.565486       -0.501510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14989753     iterations=    10 aa    -0.489462         1.01970         1.02887    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93901332     iterations=     7 aa     -2.33714        0.616691        -1.47974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23594326     iterations=     9 aa    -0.291950        -1.89882         2.65115    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40550960     iterations=    11 aa      2.21605         1.39206        -1.52389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63692423     iterations=    14 aa      2.25773        -1.11542        -1.39862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16111748     iterations=     8 aa    -0.206396       -0.206222        0.993918    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93901332     iterations=    13 aa     -1.61479        -1.24090       -0.469158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47454974     iterations=    19 aa     0.965872        0.280649         1.72682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42606519     iterations=    11 aa     -2.03141       -0.132943        -2.27740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49556529     iterations=     8 aa     -2.23148        -1.14944        0.898891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96772864     iterations=     8 aa     -1.37825       -0.879919        0.986436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16111748     iterations=     9 aa    -0.240847         3.04621        0.421241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63692423     iterations=    12 aa     0.482464         2.09976        0.591067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59627438     iterations=    15 aa      1.89308       -0.853725        0.415097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16111748     iterations=    12 aa     -2.17495         2.39825        0.410148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49556529     iterations=    11 aa     0.765338        0.761249         2.32666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63692423     iterations=    14 aa     -1.21361        0.819467        -2.52410    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93901332     iterations=    13 aa     -1.49745        -1.36156       -0.365095    
guidesymopt> BEST orientation guidesym value     -20.93901332     for aa     -2.337139357        0.6166908716        -1.479739703     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4986142     RMS=    0.5352697179E-02
guidesymcheck> mean and sd:         0.4694901533        0.4578195869 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.2677529426        2.2677529426       -3.4504602255
guidesymcheck> mean and sd:         0.4368552593        0.4039360309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8188888197        3.0075132167       -3.5421482042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53189 E=    -119.873514705779     steps=   77 RMS= 0.74172E-02 Markov E=    -120.498614188015     t=     3216.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53190 E=    -119.611908804400     steps=   79 RMS= 0.74638E-02 Markov E=    -120.498614188015     t=     3216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53191 E=    -120.503151973210     steps=   65 RMS= 0.72231E-02 Markov E=    -120.498614188015     t=     3216.9
guidesymopt> initial guidesym value for identity orientation=    -20.02663064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58500626    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37026737     iterations=     7 aa     -1.00544       -0.878316        -2.30843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47211441     iterations=    11 aa     0.462200       -0.847570         2.35732    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68092897     iterations=     9 aa     0.141266        -1.17760         1.52024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07927528     iterations=     8 aa     0.583676       -0.372881         2.12977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63167551     iterations=    13 aa      1.43579        -1.45046       -0.363795E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49209825     iterations=    10 aa    -0.587781        0.114300         1.58354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49209825     iterations=     7 aa     0.298424        0.572296        -2.03350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37026737     iterations=     8 aa     0.510624       -0.879961        0.146693    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68092897     iterations=    11 aa      1.93449        -1.98659        -1.61993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27607143     iterations=     8 aa     0.226739       -0.827836E-01    -1.67853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58500626     iterations=    17 aa     0.732218       -0.377470       -0.484693E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04372326     iterations=    15 aa     -1.08276        -1.68443       -0.377524E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90641973     iterations=    11 aa    -0.588196        0.204053         2.69730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48157766     iterations=     5 aa     0.356066       -0.994205       -0.936454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58500626     iterations=    22 aa     0.778012       -0.275325        0.207681    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04372326     iterations=    16 aa     -1.28450        0.965844         2.49576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58500626     iterations=    12 aa     0.346925E-01     2.60433        -1.03086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64071809     iterations=    19 aa     -1.12141       -0.186920E-01    -1.93330    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37026737     iterations=     9 aa    -0.853307E-01     2.16129       -0.475722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21702838     iterations=    14 aa    -0.369010E-01    0.217172         1.10361    
guidesymopt> BEST orientation guidesym value     -21.04372326     for aa     -1.284497435        0.9658442654         2.495764353     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5031520     RMS=    0.7223098625E-02
guidesymcheck> mean and sd:         0.4161261215        0.3991914298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7292224387        1.7292224387       -3.5461063890
guidesymcheck> mean and sd:         0.4357958408        0.4359472489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.0343314751        2.4529664905       -3.4885392291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53192 E=    -119.897416314510     steps=  165 RMS= 0.72938E-02 Markov E=    -120.503151973210     t=     3217.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53193 E=    -120.616301547720     steps=   91 RMS= 0.75161E-02 Markov E=    -120.503151973210     t=     3217.1
guidesymopt> initial guidesym value for identity orientation=    -20.00983770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41644044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60740141     iterations=    10 aa     0.280624        -2.20616       -0.786760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16958477     iterations=    12 aa    -0.521470         1.96177        -2.10904    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60740141     iterations=     7 aa      2.04509         1.66625         1.47331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22089733     iterations=     9 aa    -0.634649        0.547914        -2.09451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91214744     iterations=    15 aa     0.698195        -1.32221       -0.688243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28525484     iterations=     7 aa    -0.899984        -1.41183        -1.11121    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31902597     iterations=     5 aa     -1.01231        -1.15620         1.70474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30916688     iterations=    17 aa      1.46440         1.35714       -0.560272E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39288103     iterations=     9 aa      2.06007         1.15148       -0.368404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31902597     iterations=     8 aa      1.71651        0.872199        0.891177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04386376     iterations=     9 aa    -0.553598       -0.131520        -2.00968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07337638     iterations=    12 aa     -1.66935         2.53625        0.337017    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60740141     iterations=    10 aa     -1.81437        -2.01485        -1.52504    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75717949     iterations=    11 aa     -1.72260        -1.11611       -0.569250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31902597     iterations=     9 aa     0.229282         1.85593        -2.42298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22089733     iterations=     6 aa    -0.690318       -0.707032E-01   -0.546074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22089733     iterations=    12 aa      2.39261        0.576896       -0.130968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30916688     iterations=     9 aa      2.10805        -1.20695        -1.51375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99638846     iterations=     8 aa     -1.75104         1.40210        -1.17454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92125442     iterations=    11 aa     0.781999        0.964669         1.77256    
guidesymopt> BEST orientation guidesym value     -20.75717949     for aa     -1.722597446        -1.116113426       -0.5692497076     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6163015     RMS=    0.7516128679E-02
guidesymcheck> mean and sd:         0.4738425090        0.3858716262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6736651931        1.6736651931       -3.7677616047
guidesymcheck> mean and sd:         0.4592286726        0.3718866032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8194262282        3.4930914213       -3.7677616047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53194 E=    -119.961581058012     steps=  148 RMS= 0.76335E-02 Markov E=    -120.616301547720     t=     3217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53195 E=    -120.019955714303     steps=  140 RMS= 0.71300E-02 Markov E=    -120.616301547720     t=     3217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53196 E=    -120.034283566909     steps=   81 RMS= 0.66247E-02 Markov E=    -120.616301547720     t=     3217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53197 E=    -121.205865194091     steps=   77 RMS= 0.76022E-02 Markov E=    -120.616301547720     t=     3217.4
guidesymopt> initial guidesym value for identity orientation=    -19.78037604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53494899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31165955     iterations=    11 aa     0.835920        0.520286         2.02661    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53494899     iterations=    13 aa      2.12620         1.43272         1.43494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15205099     iterations=    11 aa     -1.74265        0.864976       -0.143196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14004331     iterations=    13 aa      1.30881        -1.01090         1.21620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33224335     iterations=    11 aa     0.439391         2.29366        0.599653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25698102     iterations=    10 aa    -0.269360        -1.16955        -2.00877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93881765     iterations=     6 aa     0.350364        -2.88636        0.226356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31165955     iterations=    16 aa     0.656730       -0.478534       -0.193324    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53494899     iterations=    12 aa      1.42736        -1.54501       -0.639483E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25698102     iterations=    11 aa     -1.22684         1.79792       -0.330240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14004331     iterations=     9 aa     0.626592        -1.40393        0.448670    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53494899     iterations=    17 aa     -2.61917        -1.46866        -1.64624    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53494899     iterations=    11 aa     -1.04164        0.286865        0.910931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31165955     iterations=     8 aa     -2.20570        0.775509        0.188895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14004331     iterations=    11 aa     -1.77616       -0.766137        -1.96094    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63044750     iterations=    10 aa      1.08080        0.530672        -1.00420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14004331     iterations=     7 aa     0.181250        -1.50986       -0.304908E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12059327     iterations=     9 aa     0.591935       -0.398151        0.931228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14004331     iterations=     7 aa    -0.921541E-01    -1.52621       -0.317588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17441325     iterations=     8 aa    -0.273689        -2.37389        0.311486    
guidesymopt> BEST orientation guidesym value     -20.63044750     for aa      1.080797746        0.5306715709        -1.004201006     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2058652     RMS=    0.7602247597E-02
guidesymcheck> mean and sd:         0.4600985213        0.3794019943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.1339310233        2.1339310233       -3.6630360614
guidesymcheck> mean and sd:         0.4639210057        0.3685616859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5842055519        2.2205483857       -2.9320451989
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53198 E=    -119.153336987217     steps=  111 RMS= 0.70761E-02 Markov E=    -121.205865194091     t=     3217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53199 E=    -121.205826014248     steps=   76 RMS= 0.73203E-02 Markov E=    -121.205865194091     t=     3217.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53200 E=    -120.970617615832     steps=  108 RMS= 0.55769E-02 Markov E=    -121.205826014248     t=     3217.6
guidesymopt> initial guidesym value for identity orientation=    -19.72826220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51162663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05224509     iterations=    15 aa     -1.26442       -0.274134        0.767308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93034558     iterations=     9 aa      1.98253         2.18329        0.388136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51162663     iterations=    15 aa     0.424001        -1.01404       -0.855427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31167445     iterations=    15 aa    -0.954125        -1.42403         1.22361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49178716     iterations=    15 aa     0.679793       -0.955107         2.50089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05224509     iterations=    12 aa     -1.24392        0.184519        0.146143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41896413     iterations=    16 aa    -0.194115        -1.03574         1.05967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19025578     iterations=    21 aa    -0.565148E-01    -1.49225       -0.172797    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57712661     iterations=    14 aa    -0.497597         1.21837         1.63623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49178716     iterations=    12 aa    -0.719646       -0.484365       -0.440853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51162663     iterations=    13 aa      2.50853         1.63515        -1.68279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51162663     iterations=     9 aa      1.18675        0.445612         1.88353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20117760     iterations=    17 aa    -0.358333         2.05088        -2.80423    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57712661     iterations=    14 aa    -0.339094        -1.99699        0.486868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05224509     iterations=    17 aa      1.78220       -0.622810       -0.142923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96006458     iterations=    11 aa     0.383431        -1.54491       -0.179067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93034558     iterations=     7 aa    -0.300820        0.773603E-01   -0.168527    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57712661     iterations=    14 aa     -2.32509        0.690403        -1.51825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31167445     iterations=     7 aa     -1.31098       -0.939121        0.681464    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57712661     iterations=    29 aa     -1.71887        -1.09857       -0.579123    
guidesymopt> BEST orientation guidesym value     -20.57712661     for aa    -0.3390940692        -1.996988840        0.4868675438     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9706176     RMS=    0.5576889683E-02
guidesymcheck> mean and sd:         0.5099160270        0.4380705805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.5388665912        2.5388665912       -3.2729710530
guidesymcheck> mean and sd:         0.5222398705        0.4685049920 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.9666240276        2.7591612611       -4.0471429801
      50        2.4463651411        4.9852317324       -3.2729710530
guidesymcheck> suggest replacing atom       50 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53201 E=     -119.6566084649 steps=  105 RMS= 0.73908E-02                               t=     3217.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53202 E=     -120.6286720721 steps=   87 RMS= 0.76429E-02                               t=     3217.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53203 E=    -119.996198011105     steps=   85 RMS= 0.71091E-02 Markov E=    -120.970617615832     t=     3217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53204 E=    -120.969788544837     steps=   88 RMS= 0.62171E-02 Markov E=    -120.970617615832     t=     3217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53205 E=    -120.423305355517     steps=   77 RMS= 0.69114E-02 Markov E=    -120.969788544837     t=     3217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53206 E=    -121.011470256608     steps=  122 RMS= 0.64815E-02 Markov E=    -120.969788544837     t=     3217.9
guidesymopt> initial guidesym value for identity orientation=    -19.72495991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64894710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17772090     iterations=    15 aa      2.12279        0.522683        -2.22125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49452480     iterations=     8 aa    -0.568218         2.10884         1.28650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89201296     iterations=    12 aa     0.805591E-01    -1.85853         1.48021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01689416     iterations=    15 aa    -0.273862       -0.357704         2.64314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21369606     iterations=    10 aa     0.311703        -1.57264        -1.69616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52104578     iterations=    11 aa     -1.18130       -0.788326         2.36190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52966295     iterations=    15 aa     0.490163        -2.08140         1.03091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21046739     iterations=    14 aa    -0.368206       -0.593308         1.01856    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64894710     iterations=    11 aa     0.266742        -1.05034        -1.08276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84322979     iterations=     8 aa      1.65270         2.32336       -0.704287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52966295     iterations=     9 aa     -2.07291       -0.438588       -0.973055    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64894710     iterations=    13 aa      1.15228        0.546957         2.08554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52966295     iterations=     6 aa      1.44815       -0.770753        -2.47890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52104578     iterations=    15 aa     -1.16022       -0.939909E-03     1.36216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17772090     iterations=    11 aa     -2.12412       -0.379907         2.19035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52104578     iterations=    22 aa    -0.116544        -2.25506        -1.00678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14563563     iterations=    12 aa    -0.425198        -2.44740         1.72746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56338952     iterations=    13 aa    -0.688851       -0.617667        0.195763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81853467     iterations=     9 aa    -0.593877         1.75253       -0.747147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17772090     iterations=     8 aa     0.279802         1.56467       -0.630285    
guidesymopt> BEST orientation guidesym value     -20.64894710     for aa     0.5667465948       -0.8677996246       -0.4863904055     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0114703     RMS=    0.6481505548E-02
guidesymcheck> mean and sd:         0.4504911061        0.3473878280 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0749329045        2.0749329045       -3.3088551153
guidesymcheck> mean and sd:         0.4652389344        0.3364206131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5814621536        1.7815348884       -3.8530355814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53207 E=    -120.230847863293     steps=  150 RMS= 0.72825E-02 Markov E=    -121.011470256608     t=     3218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53208 E=    -118.774683947360     steps=   86 RMS= 0.68234E-02 Markov E=    -121.011470256608     t=     3218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53209 E=    -120.597146739013     steps=   96 RMS= 0.74128E-02 Markov E=    -121.011470256608     t=     3218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53210 E=    -120.620007144241     steps=   86 RMS= 0.56821E-02 Markov E=    -121.011470256608     t=     3218.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53211 E=    -121.377410953795     steps=   75 RMS= 0.75051E-02 Markov E=    -121.011470256608     t=     3218.2
guidesymopt> initial guidesym value for identity orientation=    -19.69188968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34683719    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34683719     iterations=    16 aa     0.740562        0.424829         1.96422    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40126006     iterations=    19 aa    -0.581370        0.889229       -0.399591    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40072749     iterations=    11 aa      1.91478       -0.765818        0.331850    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40126006     iterations=    12 aa      2.16038         1.27028         1.40692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12755196     iterations=    12 aa     -2.57802       -0.234769        0.204573    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53534434     iterations=    15 aa     -2.28238         1.81634         1.26306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15780650     iterations=    18 aa     -1.66807       -0.966949        -1.87730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40126006     iterations=    11 aa      2.20333         1.08988         1.34902    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57627275     iterations=    10 aa    -0.902699        -1.76891        0.197815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53534434     iterations=    15 aa    -0.839114       -0.216770        -1.12763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12755196     iterations=    12 aa     0.563909        0.164390        0.909501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15780650     iterations=    26 aa      2.56165       -0.170145        -2.41139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40072749     iterations=    15 aa      1.64985        -1.20984        0.182443E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61490323     iterations=    15 aa    -0.181042        -1.21315        -1.87585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11039172     iterations=    10 aa     -1.78155       -0.207814        0.604189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53534434     iterations=    11 aa    -0.139735       -0.848155         1.04571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12755196     iterations=    18 aa     0.310083       -0.566930        -1.71933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57627275     iterations=    15 aa      1.59672        -1.83886         1.55474    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22360179     iterations=    23 aa    -0.544061        -2.45830         1.60448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22360179     iterations=    29 aa     -1.99713       -0.141332        0.185029    
guidesymopt> BEST orientation guidesym value     -20.61490323     for aa    -0.1810415824        -1.213150115        -1.875851150     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3774110     RMS=    0.7505136750E-02
guidesymcheck> mean and sd:         0.4643063088        0.3462524643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6631805568        1.6631805568       -3.4353543829
guidesymcheck> mean and sd:         0.4566913263        0.3360564133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4739595908        2.3162637864       -3.5787630303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53212 E=    -120.308042669871     steps=   83 RMS= 0.60279E-02 Markov E=    -121.377410953795     t=     3218.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53213 E=    -120.422010744662     steps=  113 RMS= 0.70409E-02 Markov E=    -121.377410953795     t=     3218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53214 E=    -121.378462096038     steps=   52 RMS= 0.74561E-02 Markov E=    -121.377410953795     t=     3218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53215 E=    -120.017666201443     steps=   74 RMS= 0.73835E-02 Markov E=    -121.378462096038     t=     3218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53216 E=    -120.361137337020     steps=   88 RMS= 0.61736E-02 Markov E=    -121.378462096038     t=     3218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53217 E=    -120.316223112810     steps=   93 RMS= 0.66289E-02 Markov E=    -121.378462096038     t=     3218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53218 E=    -120.321173337417     steps=  122 RMS= 0.73519E-02 Markov E=    -121.378462096038     t=     3218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53219 E=    -118.558614136675     steps=   98 RMS= 0.70934E-02 Markov E=    -121.378462096038     t=     3218.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53220 E=    -119.087665596928     steps=   84 RMS= 0.73630E-02 Markov E=    -121.378462096038     t=     3218.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53221 E=    -120.722993787329     steps=  115 RMS= 0.78454E-02 Markov E=    -121.378462096038     t=     3218.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53222 E=    -120.681606077091     steps=   80 RMS= 0.77375E-02 Markov E=    -121.378462096038     t=     3218.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53223 E=    -121.378480747141     steps=   62 RMS= 0.62958E-02 Markov E=    -121.378462096038     t=     3218.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53224 E=    -120.531951303518     steps=  145 RMS= 0.51320E-02 Markov E=    -121.378480747141     t=     3219.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53225 E=    -120.080128674817     steps=  149 RMS= 0.61579E-02 Markov E=    -121.378480747141     t=     3219.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53226 E=    -119.452556824022     steps=   72 RMS= 0.72768E-02 Markov E=    -121.378480747141     t=     3219.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53227 E=    -121.378841476334     steps=   69 RMS= 0.72421E-02 Markov E=    -121.378480747141     t=     3219.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53228 E=    -120.868175698816     steps=   78 RMS= 0.67891E-02 Markov E=    -121.378841476334     t=     3219.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53229 E=    -119.140191553933     steps=   92 RMS= 0.59304E-02 Markov E=    -121.378841476334     t=     3219.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53230 E=    -120.660200822389     steps=  101 RMS= 0.74546E-02 Markov E=    -121.378841476334     t=     3219.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53231 E=    -119.917615311334     steps=  120 RMS= 0.73585E-02 Markov E=    -121.378841476334     t=     3219.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53232 E=    -121.290050606629     steps=   87 RMS= 0.47213E-02 Markov E=    -121.378841476334     t=     3219.4
guidesymopt> initial guidesym value for identity orientation=    -19.67905273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06133894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00401072     iterations=    12 aa      1.42265       -0.807282         1.31114    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.12394842     iterations=     9 aa      1.14010       -0.138962        -2.28351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00401072     iterations=     8 aa    -0.783052        -1.39966        -1.17621    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.29366550     iterations=    23 aa     0.490934         1.26271        -2.21100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08090279     iterations=    11 aa     -2.55055       -0.107679        -1.40530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89917616     iterations=    14 aa    -0.268261         1.46525       -0.222775    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.31017597     iterations=     9 aa    -0.333332         2.30750        0.856560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07793885     iterations=     8 aa     0.819386         1.46646         1.52953    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.31017597     iterations=    15 aa      1.18997       -0.852394         2.83095    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29366550     iterations=    11 aa    -0.621503        -2.32303        -1.27300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29813861     iterations=     7 aa      1.28928        0.113580        -1.51373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29366550     iterations=    22 aa      1.59872        -1.34247       -0.108850E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26866479     iterations=    12 aa      1.23155         2.36093       -0.924833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03134491     iterations=    11 aa     0.161969       -0.680269        -2.20368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07793885     iterations=    15 aa     0.878611        -1.54350        -1.79147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18100398     iterations=    13 aa     0.257183        0.926095        0.685379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95141422     iterations=     8 aa      2.24050        -1.77492       -0.117087    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.32211005     iterations=    12 aa      2.36723        0.410615       -0.554292    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.40625690     iterations=    17 aa      1.16140         2.25410        -1.25223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12394842     iterations=    10 aa     0.415394        -2.30244        0.652553    
guidesymopt> BEST orientation guidesym value     -20.40625690     for aa      1.161395330         2.254098722        -1.252228155     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2900506     RMS=    0.4721299083E-02
guidesymcheck> mean and sd:         0.4844925666        0.3848544116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6763036613        1.6763036613       -3.4209491553
guidesymcheck> mean and sd:         0.4832825642        0.3614996652 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53233 E=    -120.188788806581     steps=   81 RMS= 0.74456E-02 Markov E=    -121.290050606629     t=     3219.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53234 E=    -121.273539666150     steps=   84 RMS= 0.69626E-02 Markov E=    -121.290050606629     t=     3219.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.75249843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45642044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45642044     iterations=     9 aa     0.363096         2.46986       -0.780191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97458791     iterations=    14 aa      1.55153        -1.42091       -0.947701E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77780183     iterations=    11 aa    -0.830101        0.717070         1.35991    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45642044     iterations=    21 aa    -0.321832         2.38959       -0.536341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79450930     iterations=     9 aa      1.08238       -0.631830        0.860708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97458791     iterations=    18 aa     -2.26579        -1.86231        -1.63713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97458791     iterations=    11 aa    -0.677390        0.796798       -0.369636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97458791     iterations=    11 aa    -0.973422        0.397297        0.499374    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45642044     iterations=    19 aa      1.08713         2.38296       -0.991909    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45642044     iterations=     9 aa    -0.981524         2.14528       -0.256690    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30279080     iterations=    14 aa     -2.19351         1.47669        -1.49512    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45642044     iterations=    22 aa     -1.65745         1.66092        0.926037E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66896326     iterations=     8 aa      1.31381        -1.91330        -1.63079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64805144     iterations=     9 aa     -1.47080       -0.821481E-01    -2.47811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06791026     iterations=    15 aa    -0.165096        -1.23508        0.532309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65849932     iterations=    10 aa     -2.32089        -1.79899       -0.672814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05155391     iterations=     9 aa     -1.62372       -0.980340        0.732836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97458791     iterations=     7 aa      1.78850         1.97725         1.52100    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.45642044     iterations=     9 aa     0.676514       -0.442949        0.568668    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45642044     iterations=    17 aa     0.659709       -0.463442        0.506897    
guidesymopt> BEST orientation guidesym value     -20.45642044     for aa     0.4922225360       -0.6269748026       -0.4714799460E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2735397     RMS=    0.6962598218E-02
guidesymcheck> mean and sd:         0.4556273370        0.3703776644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.4723084206        2.4723084206       -3.9553678676
guidesymcheck> mean and sd:         0.4535897203        0.3369043449 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      54        1.4702578059        1.7932228742       -3.2438511839
      35        1.4969212162        2.7853894500       -3.8171221133
      33        1.5005105981        1.8589462000       -3.0363420232
guidesymcheck> suggest replacing atom       33 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53235 E=     -120.5941755164 steps=   61 RMS= 0.73761E-02                               t=     3219.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53236 E=     -120.1843802934 steps=  122 RMS= 0.66413E-02                               t=     3219.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53237 E=    -119.663177853505     steps=  136 RMS= 0.67773E-02 Markov E=    -121.273539666150     t=     3219.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53238 E=    -120.926735725432     steps=   68 RMS= 0.75924E-02 Markov E=    -121.273539666150     t=     3219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53239 E=    -120.876919136484     steps=   95 RMS= 0.65974E-02 Markov E=    -121.273539666150     t=     3219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53240 E=    -119.842642198678     steps=  104 RMS= 0.79840E-02 Markov E=    -121.273539666150     t=     3219.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53241 E=    -120.315771210716     steps=  143 RMS= 0.68040E-02 Markov E=    -121.273539666150     t=     3220.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53242 E=    -120.315574138542     steps=   58 RMS= 0.65091E-02 Markov E=    -121.273539666150     t=     3220.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53243 E=    -120.591309725002     steps=  126 RMS= 0.74068E-02 Markov E=    -121.273539666150     t=     3220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53244 E=    -119.714533336172     steps=   74 RMS= 0.57513E-02 Markov E=    -121.273539666150     t=     3220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53245 E=    -120.364353977981     steps=   63 RMS= 0.67274E-02 Markov E=    -121.273539666150     t=     3220.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53246 E=    -121.273095577727     steps=   84 RMS= 0.69967E-02 Markov E=    -121.273539666150     t=     3220.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53247 E=    -120.448818916163     steps=   87 RMS= 0.48780E-02 Markov E=    -121.273095577727     t=     3220.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53248 E=    -120.495528368152     steps=   87 RMS= 0.76805E-02 Markov E=    -121.273095577727     t=     3220.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53249 E=    -119.300507591862     steps=   88 RMS= 0.50718E-02 Markov E=    -121.273095577727     t=     3220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53250 E=    -119.814593342671     steps=  111 RMS= 0.60337E-02 Markov E=    -121.273095577727     t=     3220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53251 E=    -120.374940600567     steps=   66 RMS= 0.75774E-02 Markov E=    -121.273095577727     t=     3220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53252 E=    -119.450282303746     steps=  113 RMS= 0.69882E-02 Markov E=    -121.273095577727     t=     3220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53253 E=    -120.729771032991     steps=  129 RMS= 0.58520E-02 Markov E=    -121.273095577727     t=     3220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53254 E=    -120.285752542161     steps=   89 RMS= 0.79763E-02 Markov E=    -121.273095577727     t=     3220.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53255 E=    -120.456308669046     steps=   77 RMS= 0.79531E-02 Markov E=    -121.273095577727     t=     3220.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53256 E=    -121.273453562648     steps=   90 RMS= 0.73759E-02 Markov E=    -121.273095577727     t=     3220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53257 E=    -120.737578971932     steps=   67 RMS= 0.74030E-02 Markov E=    -121.273453562648     t=     3220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53258 E=    -120.247331975333     steps=   70 RMS= 0.71627E-02 Markov E=    -121.273453562648     t=     3220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53259 E=    -121.090980821137     steps=  193 RMS= 0.67610E-02 Markov E=    -121.273453562648     t=     3220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53260 E=    -120.333713748303     steps=  126 RMS= 0.53793E-02 Markov E=    -121.273453562648     t=     3221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53261 E=    -121.273034798109     steps=   64 RMS= 0.61053E-02 Markov E=    -121.273453562648     t=     3221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53262 E=    -121.082055534017     steps=   74 RMS= 0.63437E-02 Markov E=    -121.273034798109     t=     3221.1
guidesymopt> initial guidesym value for identity orientation=    -19.95775027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45605870    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13691038     iterations=     8 aa      1.47377        0.573616        0.781489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01048946     iterations=    14 aa     0.358705E-01    0.462753E-01   -0.388768    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94732274     iterations=    10 aa    -0.216346        0.447886       -0.472629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20082400     iterations=     7 aa    -0.699060        -2.08516        -1.13100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14951605     iterations=    14 aa     0.277270        -1.21423         1.11960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75776178     iterations=    18 aa    -0.547270E-01   -0.477520         1.39895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71342590     iterations=     7 aa     0.243868E-01     1.01240        -2.49297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13691038     iterations=    12 aa     -1.39868        -1.04462         1.15807    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14951605     iterations=    22 aa     0.367041E-01    -1.20559        0.782045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27195724     iterations=    18 aa     0.669610E-01   -0.990971         1.80636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16878476     iterations=    11 aa    -0.612909         2.27226         1.31121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06576239     iterations=    10 aa     -1.86558       -0.130188       -0.545757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27459917     iterations=    12 aa     0.908818        0.501862         2.52397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98597363     iterations=     9 aa     -3.08382       -0.480429        0.401790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13691038     iterations=     7 aa      1.51991        0.310078        0.514597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37771025     iterations=    11 aa    -0.589267         2.16521       -0.480781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27195724     iterations=    19 aa    -0.925438        0.586674        -2.27773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37771025     iterations=    13 aa     0.626304       -0.701603        0.514950E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90589045     iterations=     8 aa     0.976552E-02    -1.63064       -0.120368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37771025     iterations=    25 aa     -2.12164        0.783116        0.567352    
guidesymopt> BEST orientation guidesym value     -20.45605870     for aa     0.3170796004        0.9954513750        -1.456905027     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0820555     RMS=    0.6343670438E-02
guidesymcheck> mean and sd:         0.5141985527        0.3794219957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6731435809        1.6731435809       -3.4419036139
guidesymcheck> mean and sd:         0.5070069441        0.3758861405 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53263 E=    -119.512942085274     steps=  192 RMS= 0.63244E-02 Markov E=    -121.082055534017     t=     3221.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53264 E=    -119.071733879510     steps=   99 RMS= 0.77481E-02 Markov E=    -121.082055534017     t=     3221.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53265 E=    -119.720784881995     steps=   66 RMS= 0.72322E-02 Markov E=    -121.082055534017     t=     3221.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53266 E=    -121.114594987718     steps=   77 RMS= 0.56417E-02 Markov E=    -121.082055534017     t=     3221.4
guidesymopt> initial guidesym value for identity orientation=    -19.85136430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33005072    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81811989     iterations=    20 aa     -3.25089        0.433863         1.30114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23012124     iterations=     9 aa     -2.09978       -0.752186       -0.325151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17446686     iterations=    16 aa      1.20710        0.103330        -1.19988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78075280     iterations=     8 aa     -1.81668        0.546873         2.63391    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10667350     iterations=    10 aa     0.374682       -0.815637       -0.524042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82524071     iterations=     9 aa    -0.732688         2.92378       -0.967705E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13962048     iterations=     8 aa     0.591952        -1.48789        0.544480    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81811989     iterations=    11 aa     0.212051       -0.924160         1.58081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23203812     iterations=    13 aa     0.975185       -0.611103        0.418418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10945624     iterations=    18 aa     -2.38808        0.662893        0.755257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83242059     iterations=     9 aa    -0.734871        0.686824         1.62226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23203812     iterations=    14 aa    -0.242660        -1.29402        -1.68145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33018246     iterations=    10 aa    -0.417725        0.857465       -0.922657E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81811989     iterations=    17 aa     0.722969         2.20165        0.311190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23012124     iterations=    11 aa     0.986978        0.268805E-01    -1.12873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23203812     iterations=     7 aa     -1.06427         1.70670       -0.279079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17446686     iterations=    29 aa     0.729719E-01    -2.18016         1.02949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33018246     iterations=    12 aa     0.420469        -2.16974       -0.350244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25847565     iterations=    11 aa      1.14133        -1.18477        -1.11326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89697784     iterations=    13 aa     -3.04258       -0.718375       -0.949356E-01
guidesymopt> BEST orientation guidesym value     -20.81811989     for aa     0.2120514849       -0.9241597928         1.580814605     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1145950     RMS=    0.5641712148E-02
guidesymcheck> mean and sd:         0.4746003693        0.4387448981 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.9947583649        1.9947583649       -3.2658146172
      62        2.0336327287        2.0336327287       -3.5665658461
guidesymcheck> suggest replacing atom       62 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53267 E=     -121.1131460804 steps=   61 RMS= 0.70269E-02                               t=     3221.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53268 E=     -120.2788309103 steps=  103 RMS= 0.50032E-02                               t=     3221.5
guidesymcheck> mean and sd:         0.4420239996        0.3990298248 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.5356411516        4.5303995165       -3.8142067469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53269 E=    -118.255035170586     steps=   83 RMS= 0.62902E-02 Markov E=    -121.114594987718     t=     3221.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53270 E=    -120.727147581478     steps=   88 RMS= 0.78587E-02 Markov E=    -121.114594987718     t=     3221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53271 E=    -120.036148625713     steps=  114 RMS= 0.72485E-02 Markov E=    -121.114594987718     t=     3221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53272 E=    -121.133457707745     steps=   82 RMS= 0.69968E-02 Markov E=    -121.114594987718     t=     3221.7
guidesymopt> initial guidesym value for identity orientation=    -19.98545455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01719584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81518865     iterations=     9 aa     0.252258       -0.191029         1.78305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92920768     iterations=     9 aa      1.84499         1.27391         1.70355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91543549     iterations=     6 aa      1.81770       -0.590830        -1.06011    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42044102     iterations=    15 aa     0.790877       -0.673701        0.232442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15945009     iterations=    11 aa     -1.66929       -0.901447        0.627055    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87669605     iterations=    22 aa     -2.15560         1.82572         1.24852    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87669605     iterations=    11 aa     0.644744       -0.879710         2.35157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01719584     iterations=     6 aa      3.10957       -0.494056        0.898502E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01396347     iterations=    18 aa     0.611319         1.19905       -0.975094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16802626     iterations=    14 aa    -0.768949        -1.49779       -0.679777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84037907     iterations=     9 aa      2.95035       -0.643217        0.581901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29455354     iterations=     8 aa     0.234325        -2.24847         1.08588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91543549     iterations=    12 aa    -0.525955         2.19757         1.79598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96679334     iterations=    15 aa     0.641172        0.713435        -1.19494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12611826     iterations=    10 aa     0.134149        0.626714         1.28549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34897683     iterations=    12 aa     0.872153       -0.139858         1.72700    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87669605     iterations=    26 aa    -0.344683         2.41690        0.759546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01396347     iterations=     8 aa     0.954960E-01     1.28451       -0.298818    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34897683     iterations=    14 aa     0.935519E-01   -0.782380       -0.717780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36116831     iterations=    21 aa     0.853620         1.68298         1.79243    
guidesymopt> BEST orientation guidesym value     -20.87669605     for aa     0.6447442198       -0.8797101688         2.351565582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1334577     RMS=    0.6996774267E-02
guidesymcheck> mean and sd:         0.4407453963        0.4210333774 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.7148999724        2.7148999724       -3.2943420179
guidesymcheck> mean and sd:         0.4327847298        0.3431693044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5521953085        2.2609374218       -3.7116697888
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53273 E=    -121.134044797039     steps=   71 RMS= 0.58680E-02 Markov E=    -121.133457707745     t=     3221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53274 E=    -120.428657663325     steps=   59 RMS= 0.71393E-02 Markov E=    -121.134044797039     t=     3221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53275 E=    -121.131496936369     steps=   55 RMS= 0.78194E-02 Markov E=    -121.134044797039     t=     3221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53276 E=    -119.743310087356     steps=  137 RMS= 0.60472E-02 Markov E=    -121.131496936369     t=     3221.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53277 E=    -121.134324976227     steps=   70 RMS= 0.51983E-02 Markov E=    -121.131496936369     t=     3222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53278 E=    -119.732706174309     steps=  136 RMS= 0.76585E-02 Markov E=    -121.134324976227     t=     3222.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53279 E=    -119.953077671833     steps=  233 RMS= 0.63542E-02 Markov E=    -121.134324976227     t=     3222.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53280 E=    -121.570603217928     steps=  111 RMS= 0.58311E-02 Markov E=    -121.134324976227     t=     3222.2
guidesymopt> initial guidesym value for identity orientation=    -19.77102065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94687646    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24747481     iterations=    14 aa      2.55957         1.41308        -1.87418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29805255     iterations=    12 aa    -0.757868         2.01963         1.15457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79966930     iterations=     9 aa      1.51403        0.700187       -0.197327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84896975     iterations=    28 aa     -1.01768        0.767881        -2.85871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18812140     iterations=    18 aa     0.835281        -2.15623         1.49389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29805255     iterations=     9 aa     -1.10460       -0.564993       -0.946669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29805255     iterations=    11 aa    -0.597752        -1.02575        0.520885E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29805255     iterations=     7 aa     -1.59932         1.76034         1.54388    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84896975     iterations=    21 aa     0.515799       -0.914757         2.16464    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84896975     iterations=    11 aa    -0.499139         2.41422        0.830703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24747481     iterations=     9 aa    -0.721729E-01     2.09949       -0.981832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96814585     iterations=    14 aa    -0.571053        -2.09902         1.15279    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84896975     iterations=    15 aa      1.20646         1.96390        0.104464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24747481     iterations=     9 aa      1.01667       -0.619660        0.384765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18812140     iterations=    14 aa      1.30546       -0.169976E-01    -1.26765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24747481     iterations=     8 aa    -0.463996         1.98343       -0.743417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17257966     iterations=    10 aa    -0.515867E-01    0.773289         1.86137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89134863     iterations=     8 aa     -1.89791        -2.02497        0.198378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81772741     iterations=     9 aa     0.570108E-01   -0.505813E-01     2.13430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85994576     iterations=    11 aa     -1.49656        -2.54095        0.168765    
guidesymopt> BEST orientation guidesym value     -20.84896975     for aa     -1.017684069        0.7678812419        -2.858713882     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5706032     RMS=    0.5831132328E-02
guidesymcheck> mean and sd:         0.4249537921        0.3973666998 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.8871147704        1.8871147704       -3.1896558629
       6        1.9271677510        1.9271677510       -3.7320221670
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53281 E=     -120.6996752603 steps=   70 RMS= 0.61285E-02                               t=     3222.3
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53282 E=     -120.4217164732 steps=   52 RMS= 0.69644E-02                               t=     3222.3
guidesymcheck> mean and sd:         0.4325522042        0.3958970092 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.3308526753        4.2179674457       -1.7360349016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53283 E=    -119.943106920689     steps=   81 RMS= 0.73766E-02 Markov E=    -121.570603217928     t=     3222.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53284 E=    -121.547372422153     steps=   98 RMS= 0.79858E-02 Markov E=    -121.570603217928     t=     3222.4
guidesymopt> initial guidesym value for identity orientation=    -19.86133287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87563762    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58379442     iterations=     9 aa     -1.92136        -1.04610        0.846390    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00354356     iterations=    13 aa     0.570882        -1.95844         1.14972    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30242860     iterations=    12 aa      1.98652        -1.27986        0.168253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05866703     iterations=    16 aa     -1.50905        -1.14982       -0.254493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11247150     iterations=    10 aa    -0.470482        -1.06005        0.167603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28036296     iterations=    13 aa    -0.306046        0.894955       -0.859502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81785610     iterations=     9 aa     0.152877         1.73173         2.49286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99254886     iterations=    14 aa     -1.24905         1.03054        -1.30050    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.30242860     iterations=    17 aa     0.134907        0.906933        -1.83152    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30242860     iterations=    14 aa     0.726558        0.900180        -2.78895    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69270408     iterations=    12 aa      2.52236       -0.105360       -0.912148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30242860     iterations=     9 aa      2.45376        0.929670        0.971464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93953640     iterations=    12 aa     0.547517        -1.85512       -0.757768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82943999     iterations=     9 aa     0.684002        0.142801E-01    -1.28839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86511445     iterations=    12 aa    -0.839382       -0.712726E-01    0.843926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05273120     iterations=     9 aa     -1.05014         1.67704       -0.254985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87031221     iterations=    11 aa      2.33318        0.791070         1.64257    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69270408     iterations=    13 aa    -0.577160         2.41756        0.836544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79835049     iterations=    11 aa     0.552126        0.702749       -0.814374    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69270408     iterations=    12 aa      2.26246        0.781235       -0.588449    
guidesymopt> BEST orientation guidesym value     -20.69270408     for aa    -0.5771601058         2.417558981        0.8365440006     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5473724     RMS=    0.7985830788E-02
guidesymcheck> mean and sd:         0.4525649038        0.4138946593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.5220023855        2.5220023855       -3.3076305794
guidesymcheck> mean and sd:         0.4327616520        0.3921586845 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.4472103465        4.9692127321       -3.3076305794
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53285 E=    -121.547753199639     steps=   49 RMS= 0.74673E-02 Markov E=    -121.547372422153     t=     3222.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53286 E=    -118.787692592755     steps=   63 RMS= 0.61275E-02 Markov E=    -121.547753199639     t=     3222.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53287 E=    -121.546818864311     steps=   80 RMS= 0.79178E-02 Markov E=    -121.547753199639     t=     3222.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53288 E=    -121.547846403136     steps=   54 RMS= 0.75929E-02 Markov E=    -121.546818864311     t=     3222.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53289 E=    -121.288929215746     steps=   64 RMS= 0.68608E-02 Markov E=    -121.547846403136     t=     3222.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53290 E=    -119.700433947786     steps=   98 RMS= 0.74999E-02 Markov E=    -121.547846403136     t=     3222.7
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53291 E=    -121.547761140755     steps=  118 RMS= 0.61380E-02 Markov E=    -121.547846403136     t=     3222.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53292 E=    -121.150800755317     steps=   98 RMS= 0.69959E-02 Markov E=    -121.547761140755     t=     3222.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53293 E=    -120.826396151233     steps=  116 RMS= 0.63955E-02 Markov E=    -121.547761140755     t=     3222.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53294 E=    -121.266900493790     steps=   71 RMS= 0.53780E-02 Markov E=    -121.547761140755     t=     3223.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53295 E=    -120.614058417388     steps=   69 RMS= 0.56301E-02 Markov E=    -121.547761140755     t=     3223.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53296 E=    -121.080903702103     steps=   96 RMS= 0.75085E-02 Markov E=    -121.547761140755     t=     3223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53297 E=    -120.196280257512     steps=   72 RMS= 0.78868E-02 Markov E=    -121.547761140755     t=     3223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53298 E=    -120.648316909090     steps=   94 RMS= 0.77490E-02 Markov E=    -121.547761140755     t=     3223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53299 E=    -119.963912246032     steps=  113 RMS= 0.75045E-02 Markov E=    -121.547761140755     t=     3223.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53300 E=    -121.547995952096     steps=  114 RMS= 0.63482E-02 Markov E=    -121.547761140755     t=     3223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53301 E=    -121.176433619259     steps=  109 RMS= 0.74063E-02 Markov E=    -121.547995952096     t=     3223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53302 E=    -120.461985232436     steps=   82 RMS= 0.35416E-02 Markov E=    -121.547995952096     t=     3223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53303 E=    -120.366949803922     steps=   75 RMS= 0.76678E-02 Markov E=    -121.547995952096     t=     3223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53304 E=    -120.652358220568     steps=   66 RMS= 0.74163E-02 Markov E=    -121.547995952096     t=     3223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53305 E=    -118.788878201840     steps=   97 RMS= 0.75018E-02 Markov E=    -121.547995952096     t=     3223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53306 E=    -119.729245916556     steps=  116 RMS= 0.56186E-02 Markov E=    -121.547995952096     t=     3223.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53307 E=    -118.955322762468     steps=   99 RMS= 0.78816E-02 Markov E=    -121.547995952096     t=     3223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53308 E=    -120.724096092298     steps=   69 RMS= 0.66165E-02 Markov E=    -121.547995952096     t=     3223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53309 E=    -120.201593559467     steps=   66 RMS= 0.60686E-02 Markov E=    -121.547995952096     t=     3223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53310 E=    -121.547616442542     steps=   58 RMS= 0.67031E-02 Markov E=    -121.547995952096     t=     3223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53311 E=    -120.953884873779     steps=  112 RMS= 0.76812E-02 Markov E=    -121.547616442542     t=     3223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53312 E=    -121.438329666838     steps=   54 RMS= 0.76437E-02 Markov E=    -121.547616442542     t=     3223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53313 E=    -120.894278758809     steps=  114 RMS= 0.75495E-02 Markov E=    -121.547616442542     t=     3223.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53314 E=    -119.208643299209     steps=   82 RMS= 0.65216E-02 Markov E=    -121.547616442542     t=     3224.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53315 E=    -120.241451966737     steps=   98 RMS= 0.61058E-02 Markov E=    -121.547616442542     t=     3224.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53316 E=    -121.225667446174     steps=   61 RMS= 0.75283E-02 Markov E=    -121.547616442542     t=     3224.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53317 E=    -120.106434978276     steps=  141 RMS= 0.65491E-02 Markov E=    -121.547616442542     t=     3224.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53318 E=    -118.744805175958     steps=   94 RMS= 0.72788E-02 Markov E=    -121.547616442542     t=     3224.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53319 E=    -121.547889172422     steps=   55 RMS= 0.60088E-02 Markov E=    -121.547616442542     t=     3224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53320 E=    -121.024825299667     steps=   88 RMS= 0.68629E-02 Markov E=    -121.547889172422     t=     3224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53321 E=    -119.667850810979     steps=   73 RMS= 0.69427E-02 Markov E=    -121.547889172422     t=     3224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53322 E=    -121.547287159320     steps=  108 RMS= 0.70719E-02 Markov E=    -121.547889172422     t=     3224.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53323 E=    -121.138993949884     steps=   66 RMS= 0.75985E-02 Markov E=    -121.547287159320     t=     3224.4
guidesymopt> initial guidesym value for identity orientation=    -19.82488039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25702897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18033288     iterations=    20 aa      1.48886        0.618315        0.701918    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85165437     iterations=    15 aa     -1.01916        0.377668        -2.38688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72573710     iterations=    11 aa    -0.752292        0.969066E-01     2.20038    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85165437     iterations=    12 aa      1.27269         1.93746        0.581977E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85165437     iterations=    11 aa      1.81395        -2.55061        -1.30132    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85165437     iterations=    18 aa    -0.794860       -0.335136        -1.00289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15720413     iterations=    23 aa     -2.32663         1.12390        -1.34664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25612211     iterations=    13 aa      2.27270        0.160373         1.29116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15720413     iterations=    10 aa    -0.852714        -2.00108        0.333839    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85165437     iterations=     6 aa      2.54386       -0.291784       -0.968876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15720413     iterations=    12 aa     0.344307        0.942774        0.627918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25702897     iterations=    19 aa     -1.07633        -2.35455        -1.24780    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85165437     iterations=    20 aa      2.24337        0.825730       -0.572198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18033288     iterations=     7 aa     -1.33515        -1.03195         1.10161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08389486     iterations=    24 aa     -1.28526        -2.18889        0.277712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25702897     iterations=    10 aa     0.260055        -2.31379       -0.783015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90302883     iterations=    10 aa     -1.66242       -0.331510         1.62401    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85165437     iterations=    25 aa      1.52829       -0.454716         3.42706    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85165437     iterations=    14 aa    -0.993955        0.869735        -3.01162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25702897     iterations=    14 aa      1.17175        -1.89189       -0.317672    
guidesymopt> BEST orientation guidesym value     -20.85165437     for aa     -1.019155643        0.3776676863        -2.386883545     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1389939     RMS=    0.7598471359E-02
guidesymcheck> mean and sd:         0.4361997195        0.3980297704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.6322673232        2.6322673232       -3.3752121427
guidesymcheck> mean and sd:         0.4398194448        0.3868805776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.4937929939        5.1260603170       -3.3752121427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53324 E=    -120.756634212568     steps=   90 RMS= 0.78536E-02 Markov E=    -121.138993949884     t=     3224.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53325 E=    -121.139331587520     steps=   54 RMS= 0.78110E-02 Markov E=    -121.138993949884     t=     3224.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53326 E=    -119.853809352545     steps=   69 RMS= 0.66259E-02 Markov E=    -121.139331587520     t=     3224.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53327 E=    -121.067036969503     steps=  166 RMS= 0.71940E-02 Markov E=    -121.139331587520     t=     3224.7
guidesymopt> initial guidesym value for identity orientation=    -19.90727406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04356834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39949709     iterations=    10 aa     -2.24109        0.507446        -1.19271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80985093     iterations=     8 aa    -0.721942         2.51311       -0.891070    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98580486     iterations=    14 aa      1.81690         1.49370       -0.208515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69835518     iterations=    10 aa      1.19109         2.03216        0.878758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24820403     iterations=     9 aa      1.31372       -0.481236        -1.25592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39949709     iterations=    14 aa     0.614966        0.912398        0.325648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26007763     iterations=    18 aa     0.647894        0.991245        -1.92020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42697388     iterations=    16 aa     -1.08134        -1.64878        0.187798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02456921     iterations=    12 aa      1.25901         2.34946         1.44802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93940792     iterations=    16 aa     0.691069         1.45216       -0.777901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24820403     iterations=     7 aa     -1.39240         1.81421        -1.65961    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98580486     iterations=    15 aa      1.38768         1.88763        0.368589E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43430721     iterations=     9 aa     0.788260       -0.891526       -0.517386E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98580486     iterations=     9 aa    -0.106366       -0.831224         1.02703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92864403     iterations=    15 aa     -1.94833        -2.11925       -0.133992E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39949709     iterations=    23 aa     0.301401        -2.22422         1.07939    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98580486     iterations=    14 aa     -1.85704         2.06885         1.15733    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98580486     iterations=    22 aa     0.869226         2.19520        0.289058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39949709     iterations=    15 aa     -1.53465         1.00363         2.95125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96690323     iterations=     9 aa     -1.10495       -0.922969        0.650732    
guidesymopt> BEST orientation guidesym value     -20.98580486     for aa     0.8692255334         2.195200360        0.2890577798     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0670370     RMS=    0.7194014438E-02
guidesymcheck> mean and sd:         0.4198055793        0.4077251966 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.5144381300        2.5144381300       -3.4429728009
guidesymcheck> mean and sd:         0.4327491266        0.4474788579 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.8897878419        5.4042259720       -3.4429728009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53328 E=    -121.126600161732     steps=   70 RMS= 0.68932E-02 Markov E=    -121.067036969503     t=     3224.8
guidesymopt> initial guidesym value for identity orientation=    -20.05683252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17895640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37303556     iterations=    19 aa    -0.643332        -2.20225       -0.873232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89853088     iterations=    11 aa     -1.88519         1.26192       -0.880821    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07173287     iterations=    14 aa     0.452922E-01   -0.867770         1.36968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09029625     iterations=     7 aa     -1.31549        -1.19745         1.32087    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07173287     iterations=     7 aa     0.689487         2.27244        0.371144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05528986     iterations=    19 aa     0.324046       -0.197388        -2.93490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46143438     iterations=     9 aa     -1.86996        0.727687        0.585537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24459202     iterations=     7 aa      1.53729        -2.18611        0.908888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89853088     iterations=    14 aa     0.329009        -1.45707        -2.68997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06618903     iterations=     8 aa    -0.616948        -1.44402         1.40261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50803116     iterations=    11 aa     -1.00388         2.03498       -0.316268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37303556     iterations=     8 aa    -0.544258        0.827894        0.152076    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07173287     iterations=    10 aa    -0.725398       -0.381792       -0.778553    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07173287     iterations=    13 aa    -0.942259        0.130676        -1.93973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02353245     iterations=     8 aa      1.61566       -0.650669         2.15518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02471680     iterations=     8 aa     0.327802        0.133817       -0.110983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17895640     iterations=     8 aa     -1.28898        0.595890        0.612466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11235838     iterations=    14 aa    -0.948238E-01     1.96082        -1.26352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92989969     iterations=    14 aa    -0.804649        0.144787         2.24433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98712922     iterations=     8 aa      2.21106         1.33219        0.742272    
guidesymopt> BEST orientation guidesym value     -21.07173287     for aa    -0.7253977900       -0.3817917725       -0.7785530312     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1266002     RMS=    0.6893247341E-02
guidesymcheck> mean and sd:         0.4332208145        0.4624279350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.0404869507        3.0404869507       -3.4046398014
guidesymcheck> mean and sd:         0.4183028680        0.4065159993 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.4941394027        5.5346263534       -3.4046398014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53329 E=    -120.592779302205     steps=   56 RMS= 0.74070E-02 Markov E=    -121.126600161732     t=     3224.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53330 E=    -120.692802278423     steps=  116 RMS= 0.54051E-02 Markov E=    -121.126600161732     t=     3224.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53331 E=    -120.627091414707     steps=  118 RMS= 0.72911E-02 Markov E=    -121.126600161732     t=     3225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53332 E=    -120.502723799444     steps=  107 RMS= 0.64393E-02 Markov E=    -121.126600161732     t=     3225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53333 E=    -119.997266590834     steps=   79 RMS= 0.64983E-02 Markov E=    -121.126600161732     t=     3225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53334 E=    -119.357467076244     steps=   92 RMS= 0.59874E-02 Markov E=    -121.126600161732     t=     3225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53335 E=    -121.125765348576     steps=   51 RMS= 0.68179E-02 Markov E=    -121.126600161732     t=     3225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53336 E=    -121.126834144107     steps=   66 RMS= 0.62964E-02 Markov E=    -121.125765348576     t=     3225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53337 E=    -120.363173068205     steps=   64 RMS= 0.73247E-02 Markov E=    -121.126834144107     t=     3225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53338 E=    -120.153141032857     steps=   66 RMS= 0.74941E-02 Markov E=    -121.126834144107     t=     3225.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53339 E=    -119.993650649682     steps=  114 RMS= 0.68533E-02 Markov E=    -121.126834144107     t=     3225.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53340 E=    -118.919086369043     steps=   83 RMS= 0.71760E-02 Markov E=    -121.126834144107     t=     3225.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53341 E=    -119.439714256648     steps=  120 RMS= 0.72820E-02 Markov E=    -121.126834144107     t=     3225.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53342 E=    -120.373842468348     steps=   88 RMS= 0.77828E-02 Markov E=    -121.126834144107     t=     3225.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53343 E=    -120.780806172956     steps=  102 RMS= 0.70278E-02 Markov E=    -121.126834144107     t=     3225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53344 E=    -120.215207827388     steps=   54 RMS= 0.67654E-02 Markov E=    -121.126834144107     t=     3225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53345 E=    -121.126758937186     steps=   69 RMS= 0.67445E-02 Markov E=    -121.126834144107     t=     3225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53346 E=    -120.173278793694     steps=   63 RMS= 0.78660E-02 Markov E=    -121.126758937186     t=     3225.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53347 E=    -121.306619651139     steps=  121 RMS= 0.69823E-02 Markov E=    -121.126758937186     t=     3225.7
guidesymopt> initial guidesym value for identity orientation=    -20.09291448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47062284    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92191015     iterations=     6 aa     0.348995       -0.318124        -2.18091    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16974363     iterations=    13 aa     0.130825       -0.769255E-02     3.09434    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61323502     iterations=     8 aa     -1.17986        -1.15770        -2.56981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00004497     iterations=    15 aa     -2.47264       -0.339372        -1.85529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67894472     iterations=    11 aa    -0.916751        0.281033        0.844962    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00484406     iterations=    11 aa     0.523030       -0.895424         2.22498    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00484406     iterations=    16 aa      2.15852        0.984824       -0.471692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41640694     iterations=    18 aa     0.651475        0.904936        0.180606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07173464     iterations=     9 aa     0.970694         1.65178       -0.463755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30444828     iterations=    17 aa      1.87919       -0.511342        0.688059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16974363     iterations=    12 aa     0.113980       -0.289406E-01     2.71507    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00484406     iterations=    10 aa    -0.939411        0.156562E-01    -1.72557    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00484406     iterations=    12 aa      1.59010         1.69628       -0.873109E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67894472     iterations=    14 aa      2.22996       -0.476998        0.589894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67894472     iterations=     9 aa     -1.05961       -0.300914         1.88822    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00484406     iterations=    12 aa      2.00308         1.22976       -0.353079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67894472     iterations=    10 aa    -0.975928        0.135702         1.13765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16974363     iterations=    18 aa     0.101134         3.05529        0.437812E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67894472     iterations=    15 aa     0.998474         1.01568        -2.84583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30444828     iterations=    24 aa     -1.15994        0.533277        0.593760    
guidesymopt> BEST orientation guidesym value     -21.00484406     for aa      2.158522017        0.9848238482       -0.4716919182     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3066197     RMS=    0.6982329010E-02
guidesymcheck> mean and sd:         0.4194759401        0.4016695582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.3059061994        2.3059061994       -3.4396818792
guidesymcheck> mean and sd:         0.4199370140        0.4390942019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.9599802368        5.2658864363       -3.4396818792
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53348 E=    -121.307090217314     steps=   61 RMS= 0.55470E-02 Markov E=    -121.306619651139     t=     3225.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53349 E=    -120.989595059169     steps=   78 RMS= 0.71661E-02 Markov E=    -121.307090217314     t=     3225.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53350 E=    -121.283542244990     steps=  104 RMS= 0.71731E-02 Markov E=    -121.307090217314     t=     3225.9
guidesymopt> initial guidesym value for identity orientation=    -20.07780343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36740856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12377319     iterations=    13 aa      1.85915        -2.29232       -0.115408E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23923281     iterations=    10 aa    -0.769705E-01    -2.83532       -0.663012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13391221     iterations=    14 aa      1.29995        -1.42083         1.51704    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18932700     iterations=     9 aa     0.419535        -2.27121         1.75164    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70335682     iterations=    12 aa     -1.45568         1.43107        0.997939E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36740856     iterations=    13 aa     0.448107         1.02520        0.565706    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70335682     iterations=     9 aa     -2.26394       -0.430396         1.22401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36740856     iterations=     9 aa    -0.689106        -1.95696        0.483922    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01026704     iterations=    17 aa    -0.876526       -0.202772        -1.23327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08268855     iterations=    12 aa     -1.96411         1.02537       -0.366472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49657826     iterations=    18 aa     0.175398         1.08452        -1.77080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96856366     iterations=     7 aa     0.875155        0.526562        -1.62588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12451380     iterations=    13 aa     -2.29680        -2.15074       -0.473951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70335682     iterations=    12 aa      1.11922       -0.310495         1.04553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49657826     iterations=    15 aa     -1.07316       -0.621195         2.32896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40696405     iterations=    12 aa    -0.789888E-01     1.09602         2.01264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10760754     iterations=     7 aa      1.50189       -0.553029E-01    0.356893    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10760754     iterations=    10 aa    -0.422607         1.89027        -1.59027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49657826     iterations=    22 aa      2.17974         1.49208         1.32127    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01026704     iterations=    12 aa      2.07313         1.08106       -0.410660    
guidesymopt> BEST orientation guidesym value     -21.01026704     for aa    -0.8765256531       -0.2027717546        -1.233268737     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2835422     RMS=    0.7173070807E-02
guidesymcheck> mean and sd:         0.4057478730        0.3669159631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.2101974926        2.2101974926       -3.4602705285
guidesymcheck> mean and sd:         0.4157054730        0.3670565121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9418292057        4.1520266983       -3.4602705285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53351 E=    -121.282358662439     steps=   60 RMS= 0.73972E-02 Markov E=    -121.283542244990     t=     3226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53352 E=    -120.280379765774     steps=   65 RMS= 0.75757E-02 Markov E=    -121.282358662439     t=     3226.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53353 E=    -121.305596690000     steps=   74 RMS= 0.71645E-02 Markov E=    -121.282358662439     t=     3226.1
guidesymopt> initial guidesym value for identity orientation=    -20.06870208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63835486    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06520753     iterations=    14 aa      1.61658        0.520530        -1.52958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30338228     iterations=     9 aa      1.87575        -1.50841        0.467983E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79315052     iterations=     8 aa    -0.897090        0.638693        -1.06519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81653877     iterations=     8 aa      1.58060       -0.959694        -1.79924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28446057     iterations=    11 aa     -1.06746         1.12328         2.53991    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30338228     iterations=    16 aa      2.50061        0.850674        0.885076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95307193     iterations=    10 aa     -1.13783        0.439063         2.46749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38253567     iterations=    23 aa      2.04083       -0.890150        0.388050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81893764     iterations=    12 aa     -2.59172       -0.983721E-02   -0.133484    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63835486     iterations=     7 aa     -2.12117        0.449609        0.792889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07614924     iterations=    16 aa    -0.112351         1.26985       -0.886217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30680438     iterations=     9 aa     0.373945        0.880225         1.15431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28446057     iterations=    12 aa     0.250403         1.10453        0.878811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30680438     iterations=     9 aa     0.356572        0.891904         1.19371    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98293249     iterations=     8 aa      2.46746        -1.02486        -1.13532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96063053     iterations=     9 aa     0.377111        -2.51524        0.503347    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98293249     iterations=     9 aa      2.49815       -0.160670       -0.901054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63835486     iterations=    12 aa     0.809079       -0.713649        0.263742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57353799     iterations=    11 aa     0.963009        0.946036         2.77215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15759286     iterations=     8 aa     -2.98326        -1.16403        0.174387    
guidesymopt> BEST orientation guidesym value     -20.98293249     for aa      2.498147921       -0.1606701163       -0.9010541155     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3055967     RMS=    0.7164450406E-02
guidesymcheck> mean and sd:         0.4194327959        0.3608098299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8185315445        1.8185315445       -3.4445246652
guidesymcheck> mean and sd:         0.4127491846        0.3657413781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.0936333614        3.9121649059       -3.4445246652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53354 E=    -121.306980372832     steps=   84 RMS= 0.72085E-02 Markov E=    -121.305596690000     t=     3226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53355 E=    -120.829443561501     steps=   59 RMS= 0.79497E-02 Markov E=    -121.306980372832     t=     3226.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53356 E=    -119.472955100199     steps=  137 RMS= 0.76509E-02 Markov E=    -121.306980372832     t=     3226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53357 E=    -118.733954199881     steps=  106 RMS= 0.68112E-02 Markov E=    -121.306980372832     t=     3226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53358 E=    -121.306883904799     steps=   80 RMS= 0.79941E-02 Markov E=    -121.306980372832     t=     3226.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53359 E=    -120.399838445184     steps=   65 RMS= 0.63780E-02 Markov E=    -121.306883904799     t=     3226.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53360 E=    -119.103521385460     steps=   92 RMS= 0.47315E-02 Markov E=    -121.306883904799     t=     3226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53361 E=    -120.778329733440     steps=  117 RMS= 0.67814E-02 Markov E=    -121.306883904799     t=     3226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53362 E=    -120.305587377848     steps=   71 RMS= 0.68591E-02 Markov E=    -121.306883904799     t=     3226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53363 E=    -121.306821134927     steps=   85 RMS= 0.66390E-02 Markov E=    -121.306883904799     t=     3226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53364 E=    -121.306635360087     steps=   85 RMS= 0.60791E-02 Markov E=    -121.306821134927     t=     3226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53365 E=    -121.306260476874     steps=   70 RMS= 0.66085E-02 Markov E=    -121.306635360087     t=     3226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53366 E=    -119.902075019640     steps=  116 RMS= 0.54932E-02 Markov E=    -121.306260476874     t=     3226.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53367 E=    -121.307424424462     steps=   75 RMS= 0.39310E-02 Markov E=    -121.306260476874     t=     3226.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53368 E=    -120.527521543800     steps=   94 RMS= 0.70083E-02 Markov E=    -121.307424424462     t=     3226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53369 E=    -121.307040332855     steps=  135 RMS= 0.71277E-02 Markov E=    -121.307424424462     t=     3227.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53370 E=    -120.794603150270     steps=  108 RMS= 0.65354E-02 Markov E=    -121.307040332855     t=     3227.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53371 E=    -120.469898913792     steps=   68 RMS= 0.57427E-02 Markov E=    -121.307040332855     t=     3227.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53372 E=    -119.202944059667     steps=  141 RMS= 0.79590E-02 Markov E=    -121.307040332855     t=     3227.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53373 E=    -120.612514675812     steps=  134 RMS= 0.71085E-02 Markov E=    -121.307040332855     t=     3227.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53374 E=    -121.293991278779     steps=   79 RMS= 0.45299E-02 Markov E=    -121.307040332855     t=     3227.2
guidesymopt> initial guidesym value for identity orientation=    -20.18257358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00498774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53780646     iterations=    12 aa     0.797040E-01     2.36247       -0.542191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34568921     iterations=     6 aa     0.577604         1.94020         2.08659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10848492     iterations=    19 aa    -0.266781         1.53378       -0.772023E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00498774     iterations=    27 aa      1.09197         2.09067        0.213519    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00498774     iterations=    28 aa     0.962403       -0.768674         2.94076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16160452     iterations=     6 aa     0.989838        0.765541         1.90007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01318389     iterations=     9 aa     -1.39965        0.554888        -1.05232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40904673     iterations=    26 aa     -1.28979        -1.66601        0.212244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40904673     iterations=    16 aa      1.14579       -0.562511E-01    -1.41264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77496512     iterations=    11 aa     0.471395         1.05121        -2.19910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78901790     iterations=    11 aa      1.79407         1.88919        -1.58731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53780646     iterations=    30 aa     0.867314       -0.299318         1.37362    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05442470     iterations=    12 aa     0.229466        -1.68284        0.693633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01692521     iterations=     6 aa    -0.976479        -1.05826       -0.186237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22337449     iterations=    15 aa     -1.24576         1.15174         1.23842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93599405     iterations=    12 aa     -1.71986         2.13204       -0.736478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40904673     iterations=    28 aa     -2.04645         1.57124        -1.45626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34568921     iterations=    18 aa     0.908652        -1.43973        -1.37177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16160452     iterations=     6 aa     -2.10463       -0.713378        0.857093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78901790     iterations=    12 aa      1.28602        0.716717         2.35155    
guidesymopt> BEST orientation guidesym value     -21.00498774     for aa      1.091973849         2.090669131        0.2135191490     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2939913     RMS=    0.4529881993E-02
guidesymcheck> mean and sd:         0.4135462024        0.3590685973 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348823002        0.3805868933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8175573162        3.2643927884       -3.4319369435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53375 E=    -120.168912790916     steps=   68 RMS= 0.73911E-02 Markov E=    -121.293991278779     t=     3227.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53376 E=    -120.701835110587     steps=   68 RMS= 0.78886E-02 Markov E=    -121.293991278779     t=     3227.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53377 E=    -121.293142128791     steps=   71 RMS= 0.71084E-02 Markov E=    -121.293991278779     t=     3227.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53378 E=    -121.055575404120     steps=   85 RMS= 0.69811E-02 Markov E=    -121.293142128791     t=     3227.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53379 E=    -120.499278685462     steps=   91 RMS= 0.72436E-02 Markov E=    -121.293142128791     t=     3227.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53380 E=    -119.513259313068     steps=   86 RMS= 0.73707E-02 Markov E=    -121.293142128791     t=     3227.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53381 E=    -121.292975881185     steps=   73 RMS= 0.75542E-02 Markov E=    -121.293142128791     t=     3227.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53382 E=    -121.293079600303     steps=   77 RMS= 0.69301E-02 Markov E=    -121.292975881185     t=     3227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53383 E=    -120.450175240494     steps=   75 RMS= 0.78852E-02 Markov E=    -121.293079600303     t=     3227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53384 E=    -120.037738601263     steps=   93 RMS= 0.77306E-02 Markov E=    -121.293079600303     t=     3227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53385 E=    -120.294077729740     steps=  120 RMS= 0.62388E-02 Markov E=    -121.293079600303     t=     3227.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53386 E=    -120.459978794661     steps=   89 RMS= 0.53424E-02 Markov E=    -121.293079600303     t=     3227.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53387 E=    -120.362251461877     steps=  155 RMS= 0.63157E-02 Markov E=    -121.293079600303     t=     3228.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53388 E=    -121.307250061674     steps=   76 RMS= 0.64924E-02 Markov E=    -121.293079600303     t=     3228.0
guidesymopt> initial guidesym value for identity orientation=    -20.05709359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21204004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77576030     iterations=    12 aa     -1.39483         1.50487        0.323519E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21204004     iterations=    12 aa     0.673127         2.91254       -0.965356E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77576030     iterations=    11 aa     -2.10360        -1.54897         1.57755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54454387     iterations=    23 aa      1.19734        -1.88485       -0.242023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96156453     iterations=    11 aa    -0.921803       -0.747442         1.93943    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88978691     iterations=     8 aa    -0.875519       -0.230239        -1.15668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86816176     iterations=     9 aa      1.70108        0.588480       -0.875193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36936140     iterations=     8 aa    -0.554653         1.01900         2.34397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84126195     iterations=    10 aa    -0.951339       -0.566876         1.08057    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88978691     iterations=    21 aa      2.24245        0.732235       -0.567953    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88978691     iterations=    18 aa    -0.502917       -0.687895        0.120668    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88978691     iterations=    21 aa     0.386732         2.31988        0.539576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54454387     iterations=    15 aa     -1.01494       -0.863524         2.68249    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88978691     iterations=     6 aa     0.697703       -0.917424         2.47728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60312654     iterations=    13 aa      1.74738         1.99009        -1.08292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27467948     iterations=    12 aa     0.605641        0.942481        0.130210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77576030     iterations=    12 aa     -1.23956        -1.06937        -2.70062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54454387     iterations=    10 aa     0.400861         1.06602        -2.09611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77576030     iterations=    10 aa     -1.12129         1.72396       -0.179860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54454387     iterations=    13 aa    -0.642032        0.658228       -0.254173E-01
guidesymopt> BEST orientation guidesym value     -20.88978691     for aa    -0.8755193264       -0.2302391138        -1.156683469     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3072501     RMS=    0.6492387152E-02
guidesymcheck> mean and sd:         0.4265992150        0.3222972349 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453605591        0.3588418362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7621268673        2.8662658042       -3.4414072783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53389 E=    -120.540149872056     steps=   79 RMS= 0.79234E-02 Markov E=    -121.307250061674     t=     3228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53390 E=    -120.011064368191     steps=   86 RMS= 0.67810E-02 Markov E=    -121.307250061674     t=     3228.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53391 E=    -120.930275081397     steps=   92 RMS= 0.75757E-02 Markov E=    -121.307250061674     t=     3228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53392 E=    -121.293459089213     steps=   70 RMS= 0.66187E-02 Markov E=    -121.307250061674     t=     3228.2
guidesymopt> initial guidesym value for identity orientation=    -20.11665931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19392365    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32332089     iterations=    10 aa      1.14964         2.50055       -0.928761    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97188794     iterations=    10 aa      2.53763        -1.26780        0.540249E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36516957     iterations=     8 aa      1.09197       -0.107913        -1.73150    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56889836     iterations=    12 aa      1.15063         2.26953       -0.965752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17188823     iterations=     7 aa    -0.825330         2.43284        -1.96254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98240785     iterations=    11 aa      1.06024       -0.899921       -0.624520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04309750     iterations=     8 aa    -0.598026E-01    -1.02237        0.102547E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42538644     iterations=    14 aa     -1.08511       -0.484327         2.17400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19392365     iterations=    12 aa      2.97145        0.866008       -0.164468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36516957     iterations=    10 aa    -0.333350        -2.24160        0.633432    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56889836     iterations=    14 aa     -2.21562        0.903999        0.617871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04309750     iterations=    17 aa      2.07028         1.13079        -1.12055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93453216     iterations=     9 aa     -1.07197         1.41337        -1.91577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81237719     iterations=     8 aa     -1.23636        0.483676       -0.763927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42538644     iterations=    11 aa     0.722149E-01     1.05745        -1.58216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31845467     iterations=     9 aa     0.563208        0.681396        0.658056    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56889836     iterations=    14 aa     0.939019       -0.118594         1.65375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31845467     iterations=     8 aa    -0.345842         1.11827         2.46365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98240785     iterations=    12 aa      1.14826       -0.757360       -0.423032    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93099902     iterations=    14 aa    -0.883946       -0.158416        -1.30182    
guidesymopt> BEST orientation guidesym value     -20.93099902     for aa    -0.8839464781       -0.1584160308        -1.301819381     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2934591     RMS=    0.6618738092E-02
guidesymcheck> mean and sd:         0.4272661286        0.3957571606 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.4640209184        2.4640209184       -3.4284000332
guidesymcheck> mean and sd:         0.4055615659        0.3323452500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6648658150        4.1288867333       -3.4284000332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53393 E=    -120.770251407939     steps=  137 RMS= 0.75527E-02 Markov E=    -121.293459089213     t=     3228.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53394 E=    -119.812653323477     steps=   81 RMS= 0.75180E-02 Markov E=    -121.293459089213     t=     3228.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53395 E=    -121.305899646416     steps=   66 RMS= 0.79422E-02 Markov E=    -121.293459089213     t=     3228.4
guidesymopt> initial guidesym value for identity orientation=    -20.06560171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65572013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62138147     iterations=    10 aa     0.123571         2.38578       -0.596028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65572013     iterations=    11 aa     0.308177        -1.07795       -0.775302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16169912     iterations=     9 aa    -0.134861       -0.660579E-01    -1.77863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16813996     iterations=     7 aa      1.15588        -1.09550        -1.87460    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98639796     iterations=     7 aa      2.13022        0.991679       -0.450419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19964187     iterations=     9 aa      2.39762        -1.08609        0.529374E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15703489     iterations=    18 aa     0.487220        -2.57525       -0.318439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94571768     iterations=    12 aa     0.848719        0.545389        -1.56082    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08090065     iterations=     9 aa     0.950683        0.197687        0.665035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55782775     iterations=     7 aa     0.738352       -0.529414        0.261336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14764958     iterations=     7 aa     -1.60939        -1.90521        -1.19182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35260900     iterations=    14 aa    -0.878548         2.91103        -1.42237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31247516     iterations=    15 aa      1.03089       -0.515637        -2.32159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09710954     iterations=    11 aa    -0.238778        0.174453        0.126733    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98639796     iterations=     9 aa    -0.453800       -0.703441        0.217433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11227644     iterations=     7 aa    -0.869578E-01     2.11061        0.139127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08476817     iterations=    16 aa      1.73088        -2.39762       -0.524980E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81929715     iterations=    10 aa     -1.54207        0.823551        -1.67411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08381443     iterations=     7 aa     0.421917        -1.67303        0.822446    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19964187     iterations=    13 aa    -0.969192        -2.79716       -0.761424    
guidesymopt> BEST orientation guidesym value     -20.98639796     for aa      2.130221820        0.9916785749       -0.4504191727     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3058996     RMS=    0.7942170757E-02
guidesymcheck> mean and sd:         0.4215329982        0.3703069475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8734587453        1.8734587453       -3.4457266779
guidesymcheck> mean and sd:         0.4133315233        0.3720134027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1231615192        3.9966202645       -3.4457266779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53396 E=    -120.123192987560     steps=  114 RMS= 0.79388E-02 Markov E=    -121.305899646416     t=     3228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53397 E=    -121.306871360164     steps=   73 RMS= 0.54654E-02 Markov E=    -121.305899646416     t=     3228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53398 E=    -120.939150879742     steps=   89 RMS= 0.77966E-02 Markov E=    -121.306871360164     t=     3228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53399 E=    -121.282229014917     steps=   53 RMS= 0.66652E-02 Markov E=    -121.306871360164     t=     3228.6
guidesymopt> initial guidesym value for identity orientation=    -20.08235169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70982090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89390085     iterations=    13 aa    -0.337052        -1.42852        0.646188    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70982090     iterations=     9 aa    -0.851236         1.89509       -0.356523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62117932     iterations=    16 aa     -1.57382         1.69514        0.175970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97631643     iterations=    14 aa     -1.50282        -1.75473       -0.603954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19993043     iterations=    19 aa     0.179443       -0.794231E-01     2.70595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85222691     iterations=     6 aa     0.144101         1.67960         1.33359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18429292     iterations=    15 aa     0.918698        0.849625        -2.30222    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02993736     iterations=    12 aa    -0.991888        0.194455        -2.00285    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02993736     iterations=     8 aa    -0.579801       -0.603174       -0.145062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70982090     iterations=    14 aa     -1.69935         1.18654        0.308370    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02993736     iterations=     9 aa     0.556847         2.28282        0.453244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98160311     iterations=     9 aa      1.14400         1.35970        -1.41795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23184758     iterations=     9 aa    -0.527881        0.380416E-01    0.831165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62117932     iterations=    16 aa      1.20282         2.26004       -0.993370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85307618     iterations=     8 aa      1.65051         1.51222        0.905651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36762259     iterations=    14 aa      2.50083        0.784399        0.897705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70982090     iterations=    13 aa     0.577913       -0.920799       -0.271629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36762259     iterations=    11 aa     0.546558        -2.40355       -0.555326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38192291     iterations=     9 aa     0.790783        -1.01101        -2.63645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38192291     iterations=    13 aa     0.733352E-01     1.04046         1.75825    
guidesymopt> BEST orientation guidesym value     -21.02993736     for aa    -0.9918882642        0.1944551559        -2.002854200     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2822290     RMS=    0.6665184099E-02
guidesymcheck> mean and sd:         0.4051036822        0.3634206445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0686469419        2.0686469419       -3.4606738598
guidesymcheck> mean and sd:         0.4135338978        0.3619133014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8184999499        3.8871468918       -3.4606738598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53400 E=    -120.355349277186     steps=  125 RMS= 0.54204E-02 Markov E=    -121.282229014917     t=     3228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53401 E=    -119.172934955419     steps=   64 RMS= 0.66169E-02 Markov E=    -121.282229014917     t=     3228.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53402 E=    -120.659644400618     steps=   73 RMS= 0.67115E-02 Markov E=    -121.282229014917     t=     3228.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53403 E=    -120.561225011599     steps=   53 RMS= 0.68720E-02 Markov E=    -121.282229014917     t=     3228.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53404 E=    -121.306949927698     steps=   78 RMS= 0.79871E-02 Markov E=    -121.282229014917     t=     3228.9
guidesymopt> initial guidesym value for identity orientation=    -20.07393586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63143549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04840109     iterations=    14 aa    -0.618470E-01     2.08210        -2.26094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86534065     iterations=    10 aa     0.749965         1.26081         1.50095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11188106     iterations=     9 aa      1.16134       -0.573733         2.10217    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98894893     iterations=    12 aa     -1.00439        0.303709        -2.18059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13292736     iterations=    12 aa     -1.70397        -2.31853       -0.772461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95068807     iterations=     7 aa     -1.03625        0.528581         2.28247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35374805     iterations=    11 aa      2.36603        0.543273         1.03102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04840109     iterations=    21 aa      1.06625        -1.52989        -1.39205    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98894893     iterations=    11 aa    -0.724918       -0.444125       -0.622288    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98894893     iterations=    14 aa      2.27355        0.703473       -0.579326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57908285     iterations=    12 aa     0.481088E-01   -0.991712        -1.40206    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98894893     iterations=    10 aa    -0.276853       -0.806661        0.676196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71759971     iterations=    11 aa    -0.878632        0.735972        -1.56927    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98894893     iterations=    12 aa     0.169740       -0.929461         1.62822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57908285     iterations=    10 aa    -0.221732        -1.04698        -1.86785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05992146     iterations=    10 aa      1.95696       -0.226864        -2.11372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58406733     iterations=    12 aa     0.244147       -0.807173       -0.509627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57908285     iterations=    16 aa     -1.81794        -2.25176         1.40329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29411810     iterations=     9 aa     0.969931        0.315987E-01    -1.42160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18690138     iterations=    10 aa      1.68316        -2.06521       -0.255109    
guidesymopt> BEST orientation guidesym value     -20.98894893     for aa    -0.7249179918       -0.4441251167       -0.6222882591     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3069499     RMS=    0.7987075568E-02
guidesymcheck> mean and sd:         0.4135979941        0.3695492760 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1096920306        2.1096920306       -3.4424805712
guidesymcheck> mean and sd:         0.4208790398        0.3650746515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8409359860        3.9506280167       -3.4424805712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53405 E=    -120.286978170845     steps=  131 RMS= 0.71282E-02 Markov E=    -121.306949927698     t=     3229.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53406 E=    -120.348671638863     steps=   84 RMS= 0.54603E-02 Markov E=    -121.306949927698     t=     3229.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53407 E=    -121.307279589024     steps=  110 RMS= 0.64771E-02 Markov E=    -121.306949927698     t=     3229.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53408 E=    -121.306861132043     steps=   64 RMS= 0.67360E-02 Markov E=    -121.307279589024     t=     3229.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53409 E=    -119.717165707920     steps=   98 RMS= 0.67105E-02 Markov E=    -121.306861132043     t=     3229.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53410 E=    -120.839122651216     steps=   94 RMS= 0.64971E-02 Markov E=    -121.306861132043     t=     3229.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53411 E=    -119.629882697963     steps=  113 RMS= 0.70640E-02 Markov E=    -121.306861132043     t=     3229.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53412 E=    -121.292772200715     steps=   79 RMS= 0.77616E-02 Markov E=    -121.306861132043     t=     3229.4
guidesymopt> initial guidesym value for identity orientation=    -20.16729001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04017515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18151703     iterations=    18 aa      1.75838        -2.04239        0.952249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71167212     iterations=     8 aa    -0.302707E-01     1.00136        -1.39429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04813123     iterations=    14 aa     0.287782        0.245953E-01    -1.73417    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04017515     iterations=    10 aa    -0.373969       -0.716099        0.382844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71167212     iterations=    17 aa    -0.580903        0.708477       -0.182306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17440570     iterations=     8 aa     -2.08764       -0.797627        0.921462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33597604     iterations=    15 aa     -2.28980        0.310428       -0.818723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71167212     iterations=    19 aa    -0.373010        0.857665       -0.695329    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04017515     iterations=    18 aa      1.35659         1.90652        0.647909E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04017515     iterations=    10 aa    -0.466197       -0.653976        0.121867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18151703     iterations=    11 aa     -1.61453        -1.80701       -0.251667    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71167212     iterations=    15 aa    -0.717946        0.569988        0.213517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18151703     iterations=    11 aa    -0.342729        0.759591         1.67037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28707341     iterations=     7 aa      1.23627       -0.900349        -1.72735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21629506     iterations=    13 aa    -0.528834         1.48245        0.500951    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17440570     iterations=    12 aa      1.09630        0.190395         1.07369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09736983     iterations=    14 aa      2.95678        0.954581        0.315758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33388965     iterations=    17 aa    -0.282553         1.27594         1.56789    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04017515     iterations=    15 aa      1.51423         1.78280       -0.202249E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32229959     iterations=    13 aa     0.324859         2.26200        -2.18892    
guidesymopt> BEST orientation guidesym value     -21.04017515     for aa    -0.8047242714       -0.2614230372        -1.080990481     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2927722     RMS=    0.7761574002E-02
guidesymcheck> mean and sd:         0.4309740147        0.3941137998 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8834189268        1.8834189268       -3.4384398163
guidesymcheck> mean and sd:         0.4151358589        0.3776999185 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.6426786471        1.8051550423       -3.7237420139
      50        1.6540200831        3.5374390099       -3.4384398163
guidesymcheck> suggest replacing atom       50 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53413 E=     -120.6499581789 steps=   66 RMS= 0.61279E-02                               t=     3229.4
guidesymcheck> suggest replacing atom       35 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53414 E=     -119.8376093891 steps=   76 RMS= 0.59587E-02                               t=     3229.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53415 E=    -120.360162901358     steps=   79 RMS= 0.55160E-02 Markov E=    -121.292772200715     t=     3229.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53416 E=    -121.305758038183     steps=   83 RMS= 0.78563E-02 Markov E=    -121.292772200715     t=     3229.6
guidesymopt> initial guidesym value for identity orientation=    -20.08368272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01500210    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01500210     iterations=     8 aa    -0.612452       -0.530160       -0.343059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79553974     iterations=     9 aa      1.30741        0.601805         2.19414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13408417     iterations=    10 aa      2.14567         1.01750        -1.12529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20075643     iterations=    12 aa     -1.04852        -2.15668        0.224424E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40462045     iterations=    16 aa     -1.61428        -1.45465        0.136816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03584228     iterations=    11 aa    -0.173447        0.666931        0.936444E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79553974     iterations=    13 aa     -1.06321        -1.17411        -2.52093    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20346092     iterations=    17 aa    -0.890606         2.02929       -0.839223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79553974     iterations=     8 aa     0.336321        -1.10135       -0.786969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39682082     iterations=    27 aa      1.96269        -2.00792         1.54450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28755877     iterations=     8 aa    -0.200027        -2.12859        -2.21860    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76957722     iterations=    10 aa    -0.788416        0.468601        0.446257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55535711     iterations=    14 aa     -1.91830         1.34808        0.495739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55535711     iterations=    16 aa    -0.761012       -0.787702        -2.29161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76957722     iterations=     7 aa     0.631671E-02     1.00708        -1.47994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39682082     iterations=    22 aa     0.415461E-01     1.12103         1.49486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76957722     iterations=    11 aa      1.62990        -1.52610        0.258991E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04920142     iterations=    13 aa     0.996665        -1.55622         1.36644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05075287     iterations=     9 aa      1.28369        0.840656        -1.85505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91943516     iterations=     8 aa     0.177749        0.866602         2.29598    
guidesymopt> BEST orientation guidesym value     -21.01500210     for aa    -0.9818382658        0.3845567191        -2.361690217     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3057580     RMS=    0.7856272555E-02
guidesymcheck> mean and sd:         0.4332496020        0.3870856530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7613587430        1.7613587430       -3.4466870704
guidesymcheck> mean and sd:         0.4298873847        0.3932467959 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.6744261711        1.8618630376       -3.7020280542
      50        1.7575674414        3.5189261844       -3.4466870704
guidesymcheck> suggest replacing atom       50 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53417 E=     -120.6438073880 steps=   40 RMS= 0.71257E-02                               t=     3229.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53418 E=     -120.0093180554 steps=   75 RMS= 0.54985E-02                               t=     3229.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53419 E=    -119.210967109981     steps=  118 RMS= 0.69718E-02 Markov E=    -121.305758038183     t=     3229.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53420 E=    -120.072317953418     steps=  121 RMS= 0.74396E-02 Markov E=    -121.305758038183     t=     3229.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53421 E=    -120.233279346965     steps=  125 RMS= 0.68860E-02 Markov E=    -121.305758038183     t=     3229.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53422 E=    -121.036468591144     steps=   52 RMS= 0.64578E-02 Markov E=    -121.305758038183     t=     3229.9
guidesymopt> initial guidesym value for identity orientation=    -20.01272838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10746209    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14264744     iterations=    13 aa      1.40805         1.02448         1.33481    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94189328     iterations=    14 aa     -1.68694         1.01782       -0.642472    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67493214     iterations=    13 aa    -0.998479       -0.849475         2.70714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10746209     iterations=    17 aa      1.70403         2.61942       -0.152486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18191959     iterations=     7 aa      1.31867       -0.168294       -0.873488    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67493214     iterations=    14 aa    -0.900711        0.260586        0.947794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35484230     iterations=    18 aa     -1.40398       -0.479131        -3.10566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94189328     iterations=    16 aa     0.380830E-01    -1.73273        -2.45678    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11059239     iterations=    10 aa    -0.996138        0.529279        -2.56840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01613157     iterations=    11 aa     0.247875       -0.611460        -3.05922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14264744     iterations=    20 aa      1.38416       -0.769251       -0.416890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04218813     iterations=    18 aa     -2.24128       -0.153273        -2.39729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14264744     iterations=     9 aa     -1.46948       -0.874535         1.19766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06963839     iterations=    11 aa    -0.364096E-01    0.208834       -0.547290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75963282     iterations=     8 aa    -0.853769E-01     1.03899         2.89101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04218813     iterations=    12 aa      1.25199         1.34456        -1.35941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10362325     iterations=    10 aa     -1.60984         2.67085       -0.150953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14120836     iterations=     9 aa     -2.00324        -1.40751       -0.414153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67493214     iterations=    15 aa      1.66489         2.49394         1.41836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67493214     iterations=    14 aa    -0.231293        0.912041       -0.986402    
guidesymopt> BEST orientation guidesym value     -21.11059239     for aa    -0.9961380967        0.5292794211        -2.568404227     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0364686     RMS=    0.6457811878E-02
guidesymcheck> mean and sd:         0.3885684634        0.3701009144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8921712882        1.8921712882       -3.4827326905
guidesymcheck> mean and sd:         0.3912652204        0.3852288585 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.7281043205        1.8563945941       -3.7531367724
      50        1.8690713003        3.7612425885       -3.4827326905
guidesymcheck> suggest replacing atom       50 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53423 E=     -120.3688186585 steps=   49 RMS= 0.37379E-02                               t=     3230.0
guidesymcheck> suggest replacing atom       35 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53424 E=     -119.8173395003 steps=   70 RMS= 0.76186E-02                               t=     3230.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53425 E=    -119.774448006655     steps=  138 RMS= 0.55958E-02 Markov E=    -121.036468591144     t=     3230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53426 E=    -120.254692808593     steps=  140 RMS= 0.66143E-02 Markov E=    -121.036468591144     t=     3230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53427 E=    -121.037151176100     steps=   69 RMS= 0.42233E-02 Markov E=    -121.036468591144     t=     3230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53428 E=    -120.017971369252     steps=   64 RMS= 0.68589E-02 Markov E=    -121.037151176100     t=     3230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53429 E=    -120.506305501255     steps=   52 RMS= 0.59206E-02 Markov E=    -121.037151176100     t=     3230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53430 E=    -120.078858805829     steps=   77 RMS= 0.73515E-02 Markov E=    -121.037151176100     t=     3230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53431 E=    -118.782545946442     steps=  125 RMS= 0.73756E-02 Markov E=    -121.037151176100     t=     3230.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53432 E=    -119.920221440952     steps=  128 RMS= 0.60132E-02 Markov E=    -121.037151176100     t=     3230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53433 E=    -120.349054039422     steps=   67 RMS= 0.51879E-02 Markov E=    -121.037151176100     t=     3230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53434 E=    -119.277342772631     steps=   68 RMS= 0.79358E-02 Markov E=    -121.037151176100     t=     3230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53435 E=    -119.948106808362     steps=   90 RMS= 0.75408E-02 Markov E=    -121.037151176100     t=     3230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53436 E=    -120.513209032943     steps=   73 RMS= 0.73676E-02 Markov E=    -121.037151176100     t=     3230.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53437 E=    -119.721250854677     steps=   97 RMS= 0.77495E-02 Markov E=    -121.037151176100     t=     3230.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53438 E=    -121.041971005803     steps=   82 RMS= 0.61210E-02 Markov E=    -121.037151176100     t=     3230.8
guidesymopt> initial guidesym value for identity orientation=    -20.03652691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86991338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33130571     iterations=    11 aa     -1.62450         1.59094        0.315225    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10475538     iterations=    13 aa      2.17427        -1.96767        -1.26773    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10018628     iterations=     9 aa    -0.890996         1.99563         1.16703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15320305     iterations=    10 aa     -1.39079        -1.28947        0.485702    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27501560     iterations=     7 aa     -1.32452        -1.45143        0.190710E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38666012     iterations=    11 aa     -2.35857        0.307423        0.715500    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10475538     iterations=     7 aa    -0.743422       -0.392549       -0.784604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12268726     iterations=    10 aa      3.01489         1.05950       -0.991105E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13863063     iterations=    10 aa    -0.497172         1.46395        0.454070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65574201     iterations=     8 aa      2.10668       -0.856543        0.439404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02803907     iterations=     5 aa      2.47649        0.714842        0.466034    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10475538     iterations=    11 aa    -0.693243       -0.458277       -0.599687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98639290     iterations=     5 aa     -1.19372       -0.354271        -2.07900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12268726     iterations=     9 aa      2.32980         2.14333       -0.124966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13863063     iterations=    14 aa     0.793425        -1.45696        0.701484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27501560     iterations=    20 aa      1.78280        -1.84927         1.71166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97596948     iterations=     5 aa     0.297868        0.621189        -1.14210    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10018628     iterations=    10 aa      2.31106        -1.04695        -1.67158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15320305     iterations=     9 aa     -1.88290        0.654618       -0.981975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94960464     iterations=    15 aa     0.718836        -1.20651        -1.69842    
guidesymopt> BEST orientation guidesym value     -21.10475538     for aa    -0.6932428634       -0.4582771487       -0.5996874124     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0419710     RMS=    0.6121049377E-02
guidesymcheck> mean and sd:         0.3943042923        0.3881993610 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5693301050        1.5693301050       -3.6536334027
      50        2.0116659308        2.0116659308       -3.4862543598
guidesymcheck> suggest replacing atom       50 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53439 E=     -120.3678683777 steps=   45 RMS= 0.70720E-02                               t=     3230.8
guidesymcheck> suggest replacing atom       38 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53440 E=     -120.3765640943 steps=   68 RMS= 0.77284E-02                               t=     3230.9
guidesymcheck> mean and sd:         0.3902566061        0.3915838002 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.7860360374        1.8919622538       -3.6876457463
      50        1.9308412568        3.9425071876       -3.4585046689
guidesymcheck> suggest replacing atom       50 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53441 E=     -120.3682555093 steps=   50 RMS= 0.75950E-02                               t=     3230.9
guidesymcheck> suggest replacing atom       35 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53442 E=     -120.2317178655 steps=  111 RMS= 0.69111E-02                               t=     3230.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53443 E=    -119.232430197990     steps=  148 RMS= 0.62616E-02 Markov E=    -121.041971005803     t=     3231.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53444 E=    -120.321506453970     steps=  204 RMS= 0.68166E-02 Markov E=    -121.041971005803     t=     3231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53445 E=    -121.035880843561     steps=   70 RMS= 0.75796E-02 Markov E=    -121.041971005803     t=     3231.2
guidesymopt> initial guidesym value for identity orientation=    -20.02058329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11462377    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26273193     iterations=    23 aa     -1.62638         1.30656       -0.254797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11462377     iterations=    17 aa     0.997085E-01   -0.209461E-01     1.45664    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67281801     iterations=    10 aa    -0.944472        0.159779         1.14738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04205341     iterations=    12 aa      1.65107        0.516472        0.285055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14852815     iterations=     8 aa     0.538812        -1.73351        -1.56662    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12827151     iterations=    17 aa      1.28842         1.93711        0.803828E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01699557     iterations=     9 aa     0.886139         1.32294        -1.81390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86243916     iterations=    16 aa      1.18708       -0.180941         1.20470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86243916     iterations=    18 aa     0.297229         2.18629        -1.06067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86243916     iterations=    10 aa      1.22869       -0.566217E-01     1.38776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14852815     iterations=     8 aa      1.10187         1.55824         1.78227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04719515     iterations=     8 aa    -0.248377        0.553469E-01     1.73352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14852815     iterations=    32 aa     0.702040        -1.61625        -1.41357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16563859     iterations=    16 aa    -0.581607        0.731381         2.23544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86243916     iterations=    15 aa    -0.265866         2.09462       -0.761793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14852815     iterations=     9 aa    -0.822943        -1.90019         2.02992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86243916     iterations=    13 aa      1.30036        0.709274         2.29778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86243916     iterations=    13 aa     0.767160       -0.814125        0.270953E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04719515     iterations=     8 aa    -0.106825        0.196458        0.344415E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06798832     iterations=     8 aa    -0.355737         1.11617        -1.44406    
guidesymopt> BEST orientation guidesym value     -21.12827151     for aa      1.288420056         1.937111480        0.8038281919E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0358808     RMS=    0.7579571341E-02
guidesymcheck> mean and sd:         0.3961852883        0.4022810684 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.8149585346        1.8149585346       -3.7539422266
      50        1.9773435449        1.9773435449       -3.4861275015
guidesymcheck> suggest replacing atom       50 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53446 E=     -120.3686868313 steps=   48 RMS= 0.43867E-02                               t=     3231.2
guidesymcheck> suggest replacing atom       35 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53447 E=     -119.8143506477 steps=   70 RMS= 0.77283E-02                               t=     3231.3
guidesymcheck> mean and sd:         0.3935128309        0.3842638300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9412476049        3.9185911498       -2.9741696899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53448 E=    -119.492413731684     steps=  147 RMS= 0.59849E-02 Markov E=    -121.035880843561     t=     3231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53449 E=    -120.370623345863     steps=   85 RMS= 0.75545E-02 Markov E=    -121.035880843561     t=     3231.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53450 E=    -119.822453553819     steps=   99 RMS= 0.74829E-02 Markov E=    -121.035880843561     t=     3231.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53451 E=    -120.246560743129     steps=  124 RMS= 0.77722E-02 Markov E=    -121.035880843561     t=     3231.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53452 E=    -119.473233611224     steps=   73 RMS= 0.74141E-02 Markov E=    -121.035880843561     t=     3231.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53453 E=    -120.518430415635     steps=  125 RMS= 0.63182E-02 Markov E=    -121.035880843561     t=     3231.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53454 E=    -118.768027193701     steps=   77 RMS= 0.59005E-02 Markov E=    -121.035880843561     t=     3231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53455 E=    -120.247917039394     steps=   69 RMS= 0.69201E-02 Markov E=    -121.035880843561     t=     3231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53456 E=    -120.059852153213     steps=   58 RMS= 0.64435E-02 Markov E=    -121.035880843561     t=     3231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53457 E=    -119.948418206199     steps=   85 RMS= 0.71646E-02 Markov E=    -121.035880843561     t=     3231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53458 E=    -121.036711145886     steps=   82 RMS= 0.57479E-02 Markov E=    -121.035880843561     t=     3231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53459 E=    -120.253219962684     steps=  110 RMS= 0.70023E-02 Markov E=    -121.036711145886     t=     3231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53460 E=    -121.314176943194     steps=   60 RMS= 0.70894E-02 Markov E=    -121.036711145886     t=     3231.9
guidesymopt> initial guidesym value for identity orientation=    -20.09635577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80513543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16024735     iterations=     8 aa      2.22791       -0.979394        -1.77968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50693415     iterations=     7 aa     0.136374         1.30617         1.26997    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80513543     iterations=    16 aa     0.742800        -2.18639       -0.482015    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12712970     iterations=    17 aa     -1.96695         2.00724         1.18888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80513543     iterations=     7 aa    -0.961184        0.344187E-01     1.39030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80513543     iterations=    12 aa     -2.07307        -1.97483        -1.34631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99998113     iterations=     7 aa    -0.629303       -0.847902         2.18520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50693415     iterations=     7 aa    -0.469729E-02    -2.09784         1.07613    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76305340     iterations=    18 aa     -2.18447       -0.842826E-01     1.07369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08950281     iterations=     6 aa     0.782674        -2.32058        0.450641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80513543     iterations=    16 aa      2.17734       -0.761188        0.469157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23040158     iterations=     8 aa    -0.142267        0.162177        0.859829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76305340     iterations=    10 aa     0.892958       -0.713980        0.287297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92225236     iterations=     6 aa     -2.78772        0.425711         1.19265    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12712970     iterations=    14 aa    -0.253850       -0.782557        0.692471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08427079     iterations=    12 aa      2.19764         1.10925        -1.56585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51944315     iterations=     7 aa     0.415710       -0.796562       -0.220452E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12712970     iterations=    13 aa     -1.29551         2.31207         1.04825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14751318     iterations=     9 aa     -1.41069        0.509379       -0.777407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17404527     iterations=     7 aa     0.715709E-02    0.654345       -0.347256    
guidesymopt> BEST orientation guidesym value     -21.12712970     for aa    -0.2538499267       -0.7825573900        0.6924705808     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3141769     RMS=    0.7089415034E-02
guidesymcheck> mean and sd:         0.4071115617        0.3791151510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8414646017        1.8414646017       -3.5019708024
guidesymcheck> mean and sd:         0.3975002108        0.3663086812 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.5969707395        3.4384353412       -3.5019708024
      35        1.7626904482        2.0411246947       -3.7786333181
guidesymcheck> suggest replacing atom       35 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53461 E=     -120.0316234968 steps=   68 RMS= 0.77455E-02                               t=     3232.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53462 E=     -120.1363518374 steps=   65 RMS= 0.67698E-02                               t=     3232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53463 E=    -119.331656142937     steps=  120 RMS= 0.72209E-02 Markov E=    -121.314176943194     t=     3232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53464 E=    -119.132261558283     steps=  103 RMS= 0.78164E-02 Markov E=    -121.314176943194     t=     3232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53465 E=    -119.886676773734     steps=  110 RMS= 0.61021E-02 Markov E=    -121.314176943194     t=     3232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53466 E=    -120.237798998524     steps=   88 RMS= 0.69240E-02 Markov E=    -121.314176943194     t=     3232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53467 E=    -121.314521376997     steps=   66 RMS= 0.71743E-02 Markov E=    -121.314176943194     t=     3232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53468 E=    -120.385749541722     steps=   94 RMS= 0.67651E-02 Markov E=    -121.314521376997     t=     3232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53469 E=    -120.834315528981     steps=   67 RMS= 0.58425E-02 Markov E=    -121.314521376997     t=     3232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53470 E=    -121.313660912587     steps=   59 RMS= 0.71141E-02 Markov E=    -121.314521376997     t=     3232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53471 E=    -120.496376903818     steps=   96 RMS= 0.71588E-02 Markov E=    -121.313660912587     t=     3232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53472 E=    -121.314647098774     steps=   86 RMS= 0.65082E-02 Markov E=    -121.313660912587     t=     3232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53473 E=    -121.313960638263     steps=   74 RMS= 0.78787E-02 Markov E=    -121.314647098774     t=     3232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53474 E=    -121.313673761729     steps=   56 RMS= 0.70655E-02 Markov E=    -121.313960638263     t=     3232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53475 E=    -120.390253573192     steps=  120 RMS= 0.79293E-02 Markov E=    -121.313673761729     t=     3232.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53476 E=    -121.295956224371     steps=   80 RMS= 0.79145E-02 Markov E=    -121.313673761729     t=     3232.8
guidesymopt> initial guidesym value for identity orientation=    -19.93701662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69576773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09138319     iterations=     9 aa     0.955770        -1.42338        -1.21101    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69576773     iterations=    16 aa    -0.648465        -2.40643        -1.05083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93722746     iterations=    12 aa     -2.22352        -1.62534       -0.832489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24458033     iterations=     9 aa      1.06467       -0.337771        -1.74526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86019087     iterations=     6 aa     -1.04654       -0.302046        0.599710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46592943     iterations=    13 aa     -2.43586        -1.69579         1.29635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09138319     iterations=    11 aa      1.02817        -1.34442        -1.12002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14487757     iterations=    18 aa     0.106430        0.756300E-01     1.97408    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69576773     iterations=    16 aa      2.17184       -0.712886        0.497868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79182514     iterations=    10 aa    -0.475767       -0.109769       -0.433579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82078635     iterations=     9 aa      2.43252        0.736543E-01     1.87435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11321665     iterations=     9 aa     0.122335        0.213960        -1.68810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24458033     iterations=    20 aa    -0.178436         1.14767         1.95076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45374639     iterations=    10 aa     -2.30807        -1.52210         1.28350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93644591     iterations=    12 aa     0.392862         2.02019         1.67315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45374639     iterations=    17 aa     0.987216       -0.791244E-02     1.61444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82111126     iterations=     9 aa      1.77112        0.447354         1.03761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98621796     iterations=     5 aa      2.63481        0.577917E-01    -1.48079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12253975     iterations=    12 aa      1.67672       -0.796887         1.68395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23992028     iterations=     9 aa      1.35104       -0.196132        -1.76945    
guidesymopt> BEST orientation guidesym value     -20.69576773     for aa    -0.6484652759        -2.406431586        -1.050825416     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2959562     RMS=    0.7914474178E-02
guidesymcheck> mean and sd:         0.4511962595        0.3347086090 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4222436803        0.2967036541 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3851631997        2.6948537250       -3.7524997482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53477 E=    -121.110717765457     steps=   56 RMS= 0.74419E-02 Markov E=    -121.295956224371     t=     3232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53478 E=    -121.031997235249     steps=   87 RMS= 0.58849E-02 Markov E=    -121.295956224371     t=     3232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53479 E=    -121.227338990796     steps=   67 RMS= 0.75021E-02 Markov E=    -121.295956224371     t=     3232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53480 E=    -121.357730724810     steps=   92 RMS= 0.74941E-02 Markov E=    -121.295956224371     t=     3233.0
guidesymopt> initial guidesym value for identity orientation=    -19.89437668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80812979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88616418     iterations=     9 aa     0.807172        -1.92369        -1.69702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82908888     iterations=    10 aa    -0.747356        0.839462        -1.54468    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80812979     iterations=     8 aa     0.830764        -2.14298       -0.426556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69620496     iterations=     6 aa      1.31458         1.92721        0.116995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18878526     iterations=     8 aa     -1.31305        -2.67956       -0.217032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14488255     iterations=     7 aa     -1.38896       -0.961240         1.18446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36101871     iterations=    16 aa     0.569403        0.836223        0.514579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14488255     iterations=    16 aa     0.267016        -1.96722        -1.87578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14536592     iterations=    11 aa     -2.37354       -0.356856         2.33680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36101871     iterations=    23 aa     0.471192        0.909937        0.733347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36101871     iterations=    15 aa      1.07034        0.302416E-01    -1.20799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18878526     iterations=    11 aa    -0.142891        0.160100        0.828138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36101871     iterations=    13 aa     -2.07479         1.51253        -1.35822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83723416     iterations=     8 aa    -0.739324        -1.26260        0.266541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14488255     iterations=    10 aa     0.565353         2.05673         2.09338    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80812979     iterations=    11 aa     0.239174         1.00949        -1.86460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14536592     iterations=    12 aa    -0.778532        -1.41007       -0.791558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92257754     iterations=     6 aa      1.13346         1.41006        0.946039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52359302     iterations=    12 aa     0.719261       -0.863798       -0.100040    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69620496     iterations=    25 aa     0.117045       -0.903827         1.58560    
guidesymopt> BEST orientation guidesym value     -20.80812979     for aa     0.8307638124        -2.142975505       -0.4265557191     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3577307     RMS=    0.7494135333E-02
guidesymcheck> mean and sd:         0.4369582363        0.3230249294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4198560887        0.3086236837 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4163991524        2.6427777913       -3.7611151648
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53481 E=    -119.689783357875     steps=   71 RMS= 0.64386E-02 Markov E=    -121.357730724810     t=     3233.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53482 E=    -120.096813793803     steps=   98 RMS= 0.70195E-02 Markov E=    -121.357730724810     t=     3233.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53483 E=    -120.536129221468     steps=  149 RMS= 0.56470E-02 Markov E=    -121.357730724810     t=     3233.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53484 E=    -120.866491442987     steps=   80 RMS= 0.61154E-02 Markov E=    -121.357730724810     t=     3233.2
guidesymopt> initial guidesym value for identity orientation=    -20.04788479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64861873    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80600751     iterations=    13 aa    -0.142240       -0.923690        0.899089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08864420     iterations=    12 aa     0.836135        0.427024         1.38328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21111634     iterations=     9 aa      1.32028        0.827306         1.11653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48499562     iterations=    11 aa     0.944739        0.389013       -0.546387    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91843083     iterations=     7 aa    -0.214805        -2.27303         1.70169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18722562     iterations=    10 aa      1.05359        -1.62199        0.670250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17501944     iterations=     6 aa      1.94159         1.33712        -1.03302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26213428     iterations=    13 aa     -1.06831       -0.622444         1.79838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11858285     iterations=    11 aa     0.814501E-01     1.97096       -0.411624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88438122     iterations=    15 aa    -0.698945         1.42753       -0.209546E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63667986     iterations=     8 aa     -1.59513         1.57491        0.250265E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31472473     iterations=     8 aa     0.146998       -0.325044E-02     1.80558    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80600751     iterations=    12 aa      2.27642        0.573428       -0.720206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04900031     iterations=    10 aa     -1.02553         1.24074         1.39609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88438122     iterations=     8 aa      1.08309         1.52450        -1.62444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26213428     iterations=    14 aa    -0.156090        -2.40782        -1.28348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36388907     iterations=     7 aa    -0.693774        -1.46653       -0.700900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18722562     iterations=    16 aa      1.22036        -1.53240        0.797374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21111634     iterations=    10 aa     0.589686         1.83787         2.13273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63667986     iterations=    12 aa    -0.225933        -1.02849        -1.81609    
guidesymopt> BEST orientation guidesym value     -20.80600751     for aa      2.276421094        0.5734279442       -0.7202060299     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8664914     RMS=    0.6115401792E-02
guidesymcheck> mean and sd:         0.4375458206        0.3755890450 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.6627161965        1.6627161965       -3.5684142929
       6        1.8385402849        1.8385402849       -3.9787064694
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53485 E=     -119.2976657794 steps=  107 RMS= 0.55917E-02                               t=     3233.3
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53486 E=     -120.6409536990 steps=  116 RMS= 0.71418E-02                               t=     3233.4
guidesymcheck> mean and sd:         0.4493793903        0.3853945279 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6291118739        1.9931278495       -3.1524603664
      62        2.1768683792        3.5315186244       -2.9609487396
guidesymcheck> suggest replacing atom       62 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53487 E=     -119.1260256955 steps=   57 RMS= 0.70086E-02                               t=     3233.4
guidesymcheck> suggest replacing atom       48 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53488 E=     -119.4074900405 steps=   63 RMS= 0.71110E-02                               t=     3233.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53489 E=    -118.873659767029     steps=   78 RMS= 0.69329E-02 Markov E=    -120.866491442987     t=     3233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53490 E=    -121.396082996671     steps=   64 RMS= 0.70939E-02 Markov E=    -120.866491442987     t=     3233.5
guidesymopt> initial guidesym value for identity orientation=    -19.99308426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16102481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69575996     iterations=    12 aa     0.587138       -0.653006       -0.941194E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36550598     iterations=    12 aa     0.239306        -2.34499         1.04618    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69575996     iterations=     9 aa     -1.99100         1.11285        0.294305    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69575996     iterations=    13 aa      1.01973        0.430429         2.18678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83813371     iterations=    11 aa    -0.534769        -1.59459        -1.13959    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83157936     iterations=    10 aa    -0.196383        -1.58584        0.291849    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69575996     iterations=     7 aa     -2.09584        0.932594        0.388872    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69575996     iterations=    11 aa     0.737864       -0.486248        0.384037    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69575996     iterations=    13 aa      1.62752         2.19676        -1.26892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66802961     iterations=    22 aa    -0.996326        0.218408        0.882187    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69575996     iterations=    15 aa      1.69536         2.16793        -1.28196    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74231997     iterations=    18 aa      1.23813        -1.93817       -0.240837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85753007     iterations=    10 aa     -1.89669        -1.12970        -1.47190    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74231997     iterations=    17 aa     -2.35579        -1.81468        -1.33805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36550598     iterations=     8 aa     -2.16501       -0.428494       -0.603142    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16102481     iterations=    18 aa    -0.812860        -3.09023        0.156538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15105407     iterations=     8 aa      1.22962         1.29771         1.44042    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74231997     iterations=    12 aa    -0.784975        0.371054        0.615820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85753007     iterations=    12 aa    -0.679543         1.10634        0.749735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62344752     iterations=    10 aa    -0.700287       -0.583367       -0.379764    
guidesymopt> BEST orientation guidesym value     -20.74231997     for aa    -0.7849745769        0.3710544041        0.6158203542     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.3960830     RMS=    0.7093859223E-02
guidesymcheck> mean and sd:         0.4441782433        0.3255749647 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4310513289        0.3149133116 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53491 E=    -121.698075251454     steps=   97 RMS= 0.64089E-02 Markov E=    -121.396082996671     t=     3233.6
guidesymopt> initial guidesym value for identity orientation=    -20.20534418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81399263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02704149     iterations=    13 aa      1.57103        -1.68669       -0.159974E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37072362     iterations=     9 aa      1.24528         1.25193        -1.06295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39644009     iterations=     8 aa    -0.428991E-01   -0.145097        -1.65370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30350035     iterations=    22 aa     -1.89432       -0.569303       -0.770468E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46378311     iterations=    10 aa     -2.23376       -0.658888       -0.541633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18088302     iterations=     6 aa      1.25256        0.546422         1.34001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32609419     iterations=    14 aa    -0.154347        0.329336E-01     2.20669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01798057     iterations=    10 aa    -0.297005       -0.705251         2.06766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77912816     iterations=    13 aa    -0.848424         2.32658         1.13070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40567220     iterations=    15 aa     0.591893        -2.43986        0.725364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54289455     iterations=    21 aa    -0.794743         1.19820         2.56453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00931892     iterations=     8 aa    -0.678417E-01    -1.55706        0.899580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16107220     iterations=     8 aa     -2.22488       -0.752799        -1.60296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77912816     iterations=    11 aa     0.739604         2.10546        0.456250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12271855     iterations=     7 aa     -1.88923        0.928744         1.13996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81399263     iterations=    13 aa     -1.48888         1.71724       -0.759857E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50087653     iterations=     9 aa      1.76236        -1.89786        -1.13396    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02704149     iterations=     7 aa      2.39464         1.16327         1.12590    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02704149     iterations=    11 aa      2.07708        -1.05452        0.340946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39127191     iterations=     6 aa     -1.59138        0.733481        -2.54611    
guidesymopt> BEST orientation guidesym value     -21.02704149     for aa      2.077080338        -1.054522047        0.3409459063     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6980753     RMS=    0.6408872826E-02
guidesymcheck> mean and sd:         0.4159268790        0.3090964490 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4307044555        0.3335880460 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53492 E=    -121.005605467108     steps=   52 RMS= 0.71599E-02 Markov E=    -121.698075251454     t=     3233.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53493 E=    -120.300786546078     steps=  105 RMS= 0.74024E-02 Markov E=    -121.698075251454     t=     3233.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53494 E=    -120.897333202263     steps=   90 RMS= 0.75048E-02 Markov E=    -121.698075251454     t=     3233.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53495 E=    -119.829793574370     steps=   70 RMS= 0.62046E-02 Markov E=    -121.698075251454     t=     3233.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53496 E=    -119.782125175999     steps=  101 RMS= 0.69075E-02 Markov E=    -121.698075251454     t=     3233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53497 E=    -119.770601950451     steps=  158 RMS= 0.66791E-02 Markov E=    -121.698075251454     t=     3234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53498 E=    -120.984796145767     steps=   66 RMS= 0.72486E-02 Markov E=    -121.698075251454     t=     3234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53499 E=    -121.698405616578     steps=   50 RMS= 0.63205E-02 Markov E=    -121.698075251454     t=     3234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53500 E=    -119.899108669292     steps=   86 RMS= 0.61492E-02 Markov E=    -121.698405616578     t=     3234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53501 E=    -120.955778794855     steps=   85 RMS= 0.65111E-02 Markov E=    -121.698405616578     t=     3234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53502 E=    -121.698850080551     steps=   65 RMS= 0.61761E-02 Markov E=    -121.698405616578     t=     3234.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53503 E=    -121.628052177646     steps=   97 RMS= 0.67666E-02 Markov E=    -121.698850080551     t=     3234.2
guidesymopt> initial guidesym value for identity orientation=    -20.21901867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97495583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71441550     iterations=    19 aa    -0.292429        -1.00419        -1.93298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35694911     iterations=    15 aa    -0.527924         1.62901        0.596136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97495583     iterations=    15 aa    -0.758037         2.31198         1.10293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83144175     iterations=     8 aa      2.30486       -0.523096        0.622783    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24476130     iterations=     8 aa     0.830172       -0.958771        0.820473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83144175     iterations=    11 aa     0.195789        0.972490        -1.73844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99277574     iterations=    10 aa      1.82569         1.49154        -1.00929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83144175     iterations=    13 aa    -0.581977        0.634321        0.113358E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15267051     iterations=     8 aa      2.09778        -1.80558       -0.223816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46154007     iterations=     9 aa     0.490815         1.79112         2.20886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81331614     iterations=    13 aa      2.16339        0.730357       -0.578101E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83144175     iterations=    18 aa    -0.274230        0.841972       -0.789030    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97495583     iterations=    10 aa     -1.07256       -0.289716E-01    -1.49064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70604358     iterations=    10 aa     0.972163        0.336975       -0.681409    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97495583     iterations=    21 aa    -0.472576         2.32972        0.997462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33304240     iterations=    11 aa    -0.609632        -2.12991         1.17248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65938757     iterations=    10 aa    -0.898616        -1.22848         2.83687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71441550     iterations=    15 aa    -0.219796       -0.998610        -1.81244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65938757     iterations=    14 aa      1.90733        -1.02453        0.210914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71441550     iterations=    20 aa     -2.42924       -0.120661        0.861738    
guidesymopt> BEST orientation guidesym value     -20.97495583     for aa     -1.072557934       -0.2897161618E-01    -1.490641740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6280522     RMS=    0.6766628208E-02
guidesymcheck> mean and sd:         0.4165304806        0.3251230440 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6832014689        1.6832014689       -3.4725970099
guidesymcheck> mean and sd:         0.4371398789        0.3469931668 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5535457052        1.9419997596       -3.9668897187
      50        1.8326992537        2.2149904903       -3.4972507390
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53504 E=     -121.0192525862 steps=   48 RMS= 0.73367E-02                               t=     3234.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53505 E=     -120.0284258816 steps=   85 RMS= 0.76875E-02                               t=     3234.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53506 E=    -120.607953212099     steps=  117 RMS= 0.69417E-02 Markov E=    -121.628052177646     t=     3234.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53507 E=    -121.628367328575     steps=   98 RMS= 0.61505E-02 Markov E=    -121.628052177646     t=     3234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53508 E=    -120.898479854620     steps=   77 RMS= 0.76937E-02 Markov E=    -121.628367328575     t=     3234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53509 E=    -121.629300401543     steps=   70 RMS= 0.53164E-02 Markov E=    -121.628367328575     t=     3234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53510 E=    -121.169932880055     steps=  138 RMS= 0.78835E-02 Markov E=    -121.629300401543     t=     3234.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53511 E=    -121.787183669029     steps=   50 RMS= 0.52200E-02 Markov E=    -121.629300401543     t=     3234.6
guidesymopt> initial guidesym value for identity orientation=    -20.28303219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65134981    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08037859     iterations=    17 aa    -0.528437         1.44500         1.19121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40144469     iterations=     8 aa    -0.463237E-01    0.124850        0.650201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23072981     iterations=    10 aa     -1.97715        -2.60551        0.614136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46815059     iterations=    16 aa     -1.13888       -0.633575        -1.09248    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68360049     iterations=     8 aa     0.110333         2.42739       -0.836150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38046943     iterations=    18 aa     -1.30058        -1.03046        -1.30890    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71144516     iterations=    13 aa      1.14784       -0.455283        -1.88261    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93930270     iterations=     7 aa      2.40563       -0.391032E-01    0.792391    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95537025     iterations=    19 aa      2.04418       -0.750520        0.383427    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95537025     iterations=    16 aa      2.17857         1.21321         1.24970    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02883526     iterations=     9 aa     -1.10512        0.103781        -1.68872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38046943     iterations=    19 aa     0.417656        -1.47273        0.553625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68442364     iterations=    12 aa    -0.722090       -0.507062        0.421293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38046943     iterations=     9 aa     0.187186        -1.50174        0.310328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65134981     iterations=    30 aa      1.64861         1.88753        -1.65959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71144516     iterations=    18 aa    -0.842771E-01     1.19745         1.73355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65134981     iterations=    11 aa     -2.15369       -0.112737         1.12065    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93930270     iterations=     6 aa     0.296411        -2.34240       -0.662549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93930270     iterations=    17 aa      2.01556        -1.08491        0.321744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68360049     iterations=    25 aa     -1.56525         1.64865       -0.328601E-01
guidesymopt> BEST orientation guidesym value     -21.02883526     for aa     -1.105121055        0.1037812444        -1.688723484     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7871837     RMS=    0.5220007528E-02
guidesymcheck> mean and sd:         0.4250815779        0.3494958204 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.4858965571        1.4858965571       -3.7404274804
      62        1.5719481782        1.5719481782       -3.4441806916
guidesymcheck> suggest replacing atom       62 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53512 E=     -120.8569876731 steps=   63 RMS= 0.76434E-02                               t=     3234.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53513 E=     -120.1784962034 steps=   60 RMS= 0.76156E-02                               t=     3234.8
guidesymcheck> mean and sd:         0.4337824345        0.3664210904 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.7941718102        2.0672871622       -3.3961864489
       6        1.8044770128        2.3664859122       -3.6777809378
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53514 E=     -119.2882793364 steps=   61 RMS= 0.76987E-02                               t=     3234.8
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53515 E=     -120.9845382415 steps=   66 RMS= 0.55227E-02                               t=     3234.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53516 E=    -120.573716606805     steps=   80 RMS= 0.61859E-02 Markov E=    -121.787183669029     t=     3234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53517 E=    -118.477143956798     steps=   90 RMS= 0.73754E-02 Markov E=    -121.787183669029     t=     3234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53518 E=    -121.520817794929     steps=   74 RMS= 0.65547E-02 Markov E=    -121.787183669029     t=     3235.0
guidesymopt> initial guidesym value for identity orientation=    -20.28528782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62861229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43819193     iterations=    16 aa      3.07814        0.794006        0.175021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24264053     iterations=    10 aa     0.220210E-01     1.97735       -0.331758    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00943834     iterations=    20 aa     0.765780         1.17495        -2.58882    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31028697     iterations=     9 aa     0.541360        -1.23172        -1.36923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53798311     iterations=    29 aa     0.242752        -1.27476        0.944743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66578022     iterations=    12 aa     -1.92917         1.24852        0.272037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64151959     iterations=    11 aa    -0.735847        -2.06994        0.658991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64151959     iterations=    16 aa      1.69542        -2.15933         1.53369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35816855     iterations=    18 aa     0.901669        -1.32023        -1.46127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43819193     iterations=     6 aa     0.137375        0.494969E-01    -2.21997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04728173     iterations=    10 aa     -1.13516        0.607362        -1.30169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95042064     iterations=    14 aa      1.00178         1.98333        0.259606    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00943834     iterations=    13 aa    -0.679088        -2.38006        -1.22106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98683208     iterations=     7 aa     0.543652        0.250010         1.25184    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43819193     iterations=    15 aa    -0.412009E-01    -3.02406        0.177700E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00943834     iterations=    16 aa     0.373782         1.18244        -2.13623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43819193     iterations=     8 aa     0.226916         3.25134       -0.840759E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18202567     iterations=    12 aa    -0.912968        0.719928         2.28658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64151959     iterations=    10 aa      1.00646        -2.33858         1.37594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35816855     iterations=    19 aa     0.555957        -1.64820        -1.86878    
guidesymopt> BEST orientation guidesym value     -21.00943834     for aa     0.7657799270         1.174953447        -2.588820720     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5208178     RMS=    0.6554691199E-02
guidesymcheck> mean and sd:         0.4309893289        0.3350932774 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4766445256        0.4087383832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.1024613314        3.0635752090       -3.5979725678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53519 E=    -120.260317484250     steps=   81 RMS= 0.69286E-02 Markov E=    -121.520817794929     t=     3235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53520 E=    -120.466533996816     steps=   95 RMS= 0.74455E-02 Markov E=    -121.520817794929     t=     3235.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53521 E=    -120.970779348322     steps=   61 RMS= 0.71250E-02 Markov E=    -121.520817794929     t=     3235.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53522 E=    -120.088562221853     steps=   98 RMS= 0.67150E-02 Markov E=    -121.520817794929     t=     3235.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53523 E=    -120.722534326333     steps=  105 RMS= 0.69117E-02 Markov E=    -121.520817794929     t=     3235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53524 E=    -121.519527517969     steps=   64 RMS= 0.59734E-02 Markov E=    -121.520817794929     t=     3235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53525 E=    -120.501247561648     steps=   88 RMS= 0.77908E-02 Markov E=    -121.519527517969     t=     3235.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53526 E=    -121.391957661263     steps=   82 RMS= 0.47143E-02 Markov E=    -121.519527517969     t=     3235.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53527 E=    -120.647697839883     steps=   92 RMS= 0.75378E-02 Markov E=    -121.519527517969     t=     3235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53528 E=    -121.164846160891     steps=   79 RMS= 0.74095E-02 Markov E=    -121.519527517969     t=     3235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53529 E=    -120.639350342699     steps=   87 RMS= 0.70584E-02 Markov E=    -121.519527517969     t=     3235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53530 E=    -120.334178177852     steps=   61 RMS= 0.67076E-02 Markov E=    -121.519527517969     t=     3235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53531 E=    -120.869177348976     steps=   74 RMS= 0.48321E-02 Markov E=    -121.519527517969     t=     3235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53532 E=    -121.370147730654     steps=  101 RMS= 0.68922E-02 Markov E=    -121.519527517969     t=     3235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53533 E=    -120.058000932735     steps=  101 RMS= 0.65357E-02 Markov E=    -121.519527517969     t=     3235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53534 E=    -121.786823588300     steps=   76 RMS= 0.66644E-02 Markov E=    -121.519527517969     t=     3235.8
guidesymopt> initial guidesym value for identity orientation=    -20.29228712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96860859    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39549567     iterations=    11 aa    -0.246952       -0.649354E-01    -2.74997    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96860859     iterations=    12 aa     -1.06085         1.06093        -2.85364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23732801     iterations=    11 aa    -0.995326         2.72958       -0.835296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76528374     iterations=     8 aa     -2.28242        0.708947        -1.11017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35902839     iterations=     7 aa      1.81299       -0.607304         2.03478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76528374     iterations=    23 aa     0.498084E-01    -2.32160        0.970253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20023037     iterations=    11 aa      1.88716        0.272281        -1.73549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79759526     iterations=    12 aa     -1.08899       -0.137340         1.44812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59010329     iterations=    20 aa     0.842642        -2.06862       -0.863351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50931908     iterations=     8 aa     -1.36704       -0.463581         1.92097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24752685     iterations=     8 aa      2.60963        0.868252       -0.209352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48428614     iterations=    13 aa     -3.06714       -0.726592       -0.217885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38256841     iterations=     7 aa     -1.91505         1.41183         1.63302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18513983     iterations=    11 aa      2.60279        0.142148         1.69615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59010329     iterations=    13 aa     0.367151         1.37251        -2.44922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69627749     iterations=    18 aa      1.68944         2.15713        -1.26887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89437586     iterations=    15 aa      2.30482       -0.134404       -0.480855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37955893     iterations=    13 aa      1.14773        0.987748         1.31648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48428614     iterations=    13 aa     0.115850        0.126958        -2.19931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29641272     iterations=    15 aa    -0.159717        -1.59904        -2.20108    
guidesymopt> BEST orientation guidesym value     -20.96860859     for aa     -1.060854669         1.060934555        -2.853639222     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7868236     RMS=    0.6664407908E-02
guidesymcheck> mean and sd:         0.4323234081        0.3266934333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5043308228        1.5043308228       -3.7419059460
guidesymcheck> mean and sd:         0.4450716258        0.3419018179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6717913037        2.0652632213       -3.9501677196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53535 E=    -120.436431751292     steps=   91 RMS= 0.78512E-02 Markov E=    -121.786823588300     t=     3235.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53536 E=    -119.494611441485     steps=   92 RMS= 0.76580E-02 Markov E=    -121.786823588300     t=     3235.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53537 E=    -119.640640533382     steps=  111 RMS= 0.70777E-02 Markov E=    -121.786823588300     t=     3236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53538 E=    -120.543820838977     steps=  106 RMS= 0.71785E-02 Markov E=    -121.786823588300     t=     3236.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53539 E=    -121.135335950462     steps=   81 RMS= 0.71077E-02 Markov E=    -121.786823588300     t=     3236.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53540 E=    -121.786582392797     steps=   71 RMS= 0.75770E-02 Markov E=    -121.786823588300     t=     3236.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53541 E=    -119.884812991856     steps=  195 RMS= 0.75719E-02 Markov E=    -121.786582392797     t=     3236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53542 E=    -121.786546684423     steps=   53 RMS= 0.72440E-02 Markov E=    -121.786582392797     t=     3236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53543 E=    -119.074471980015     steps=   93 RMS= 0.70068E-02 Markov E=    -121.786546684423     t=     3236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53544 E=    -121.498717245229     steps=  102 RMS= 0.63632E-02 Markov E=    -121.786546684423     t=     3236.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53545 E=    -120.592134614651     steps=   65 RMS= 0.37515E-02 Markov E=    -121.786546684423     t=     3236.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53546 E=    -121.629156125651     steps=   78 RMS= 0.59770E-02 Markov E=    -121.786546684423     t=     3236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53547 E=    -120.931628945042     steps=   77 RMS= 0.79779E-02 Markov E=    -121.786546684423     t=     3236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53548 E=    -121.697654342565     steps=   60 RMS= 0.76431E-02 Markov E=    -121.786546684423     t=     3236.6
guidesymopt> initial guidesym value for identity orientation=    -20.13612602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73831178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43193925     iterations=     7 aa      2.58196       -0.607631E-02    0.455222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34832672     iterations=    15 aa      1.12403         2.86442       -0.174999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34832672     iterations=    16 aa     0.156019        0.923326E-01     2.77765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16696365     iterations=    10 aa    -0.177608        -1.91012       -0.228976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16804885     iterations=     8 aa     -1.78435        -1.15309         1.22700    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73831178     iterations=    18 aa     0.978034        0.733394         2.61386    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85316885     iterations=     9 aa     0.565313         1.19182        -2.37858    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92272867     iterations=    13 aa    -0.749974        0.419567        0.569128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52569133     iterations=    16 aa      1.50053        -2.20055         1.58493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35352249     iterations=     9 aa     0.465832        -1.47668        0.564773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52569133     iterations=    13 aa      1.08536        0.218087       -0.794173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27813467     iterations=    25 aa     -1.65682        0.512165       -0.359398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39174680     iterations=     7 aa     -1.54688        0.288909        -2.19491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52569133     iterations=    16 aa    -0.793066        -1.98532        0.666604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16696365     iterations=    10 aa     -1.15305        -1.66123       -0.902328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85316885     iterations=    14 aa     -1.69172        -2.16704        -1.48061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70637929     iterations=     9 aa     -1.05471        -1.24155        -2.40447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35352249     iterations=    17 aa     -1.72082       -0.651547        -1.77190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88547504     iterations=     9 aa    -0.614205       -0.737125        0.133221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16804885     iterations=    11 aa     -1.84098        0.504203        0.146201    
guidesymopt> BEST orientation guidesym value     -20.92272867     for aa    -0.7499735935        0.4195668648        0.5691275646     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6976543     RMS=    0.7643086294E-02
guidesymcheck> mean and sd:         0.4300769674        0.3117941307 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4377776986        0.3283633113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5690166709        2.6223107481       -3.4425759162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53549 E=    -121.347687131950     steps=  111 RMS= 0.75502E-02 Markov E=    -121.697654342565     t=     3236.7
guidesymopt> initial guidesym value for identity orientation=    -20.08360646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74177922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65110590     iterations=    14 aa    -0.472530        0.899512       -0.754811    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14120954     iterations=    15 aa     0.263598        -1.32340        0.890548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34566408     iterations=     7 aa     -1.52522       -0.820862        -1.61393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54927886     iterations=    14 aa      1.11106       -0.338438        -1.76529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74177922     iterations=    16 aa    -0.850732       -0.521246       -0.557051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60007366     iterations=     9 aa     -1.03032        0.185728        0.471492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54927886     iterations=    10 aa    -0.616759        -2.14228        0.696011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12674834     iterations=     8 aa      2.48752         1.77828        0.619941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68144612     iterations=    17 aa      1.10953        -2.00837       -0.237147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34566408     iterations=    17 aa      1.69732       -0.712804         1.87578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34566408     iterations=     8 aa     -1.01861         1.42736        0.996661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19095351     iterations=    15 aa      1.38968        0.479302        -2.22424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12581253     iterations=     7 aa     0.319759         1.37625        0.338208E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25297638     iterations=    10 aa    -0.318579         1.36765        -2.47216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27868501     iterations=    10 aa     -1.53052         1.74715        -1.43687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54927886     iterations=     6 aa     0.304863         1.01038         1.08896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54927886     iterations=    14 aa     0.731231        0.680309        0.126031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54927886     iterations=    19 aa     -1.35420        -1.67457        0.244995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68144612     iterations=    15 aa    -0.173465        0.882214        -1.00720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54927886     iterations=     6 aa     -2.27927        0.373232       -0.939718    
guidesymopt> BEST orientation guidesym value     -20.74177922     for aa     -1.744054862         2.008581151         1.411185119     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3476871     RMS=    0.7550158017E-02
guidesymcheck> mean and sd:         0.4794807600        0.3748198738 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6595392015        1.6595392015       -3.9275844145
      50        1.9052738840        1.9052738840       -3.7592407828
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53550 E=     -119.9593837821 steps=   60 RMS= 0.79085E-02                               t=     3236.8
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53551 E=     -120.2169022083 steps=   83 RMS= 0.72965E-02                               t=     3236.8
guidesymcheck> mean and sd:         0.4499100267        0.3339719697 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.5594802522        2.9528041795       -2.9648254186
      62        1.6768014231        1.8549363782       -3.0863621174
guidesymcheck> suggest replacing atom       62 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53552 E=     -121.0924479952 steps=   47 RMS= 0.62908E-02                               t=     3236.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53553 E=     -121.3457495142 steps=   44 RMS= 0.72860E-02                               t=     3236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53554 E=    -121.348447781535     steps=   77 RMS= 0.66470E-02 Markov E=    -121.347687131950     t=     3236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53555 E=    -121.348270606464     steps=   84 RMS= 0.68468E-02 Markov E=    -121.348447781535     t=     3236.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53556 E=    -121.259634463658     steps=   73 RMS= 0.50017E-02 Markov E=    -121.348270606464     t=     3237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53557 E=    -121.347918807638     steps=   79 RMS= 0.73832E-02 Markov E=    -121.348270606464     t=     3237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53558 E=    -121.348719491663     steps=  128 RMS= 0.58910E-02 Markov E=    -121.347918807638     t=     3237.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53559 E=    -121.194343400622     steps=   53 RMS= 0.59263E-02 Markov E=    -121.348719491663     t=     3237.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53560 E=    -120.223349398994     steps=   84 RMS= 0.61692E-02 Markov E=    -121.348719491663     t=     3237.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53561 E=    -121.023447586978     steps=   65 RMS= 0.57822E-02 Markov E=    -121.348719491663     t=     3237.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53562 E=    -121.452431946221     steps=  102 RMS= 0.63507E-02 Markov E=    -121.348719491663     t=     3237.3
guidesymopt> initial guidesym value for identity orientation=    -20.22072190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38762537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28570896     iterations=    12 aa     0.849158E-01     2.11982        -1.54337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10788970     iterations=    29 aa     -2.32549         1.04757         1.79625    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80451221     iterations=    12 aa     -1.31147        -2.25395        -1.10670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80451221     iterations=    12 aa      2.25042       -0.720885        0.605981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31685288     iterations=    11 aa      1.46730       -0.926820         1.61484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12279715     iterations=    14 aa     0.978603       -0.841845         1.10332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37164536     iterations=     8 aa      1.62799         2.41281       -0.839277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16546250     iterations=    16 aa     -1.10452         1.17437       -0.980267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28814816     iterations=    18 aa     0.438499         1.36708        0.327801    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91022532     iterations=    13 aa    -0.713687       -0.610311       -0.462774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33475579     iterations=     5 aa     -1.15200         1.15257         1.66628    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91022532     iterations=    11 aa     -1.14254        0.288097        -2.19294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80451221     iterations=    17 aa    -0.910712        0.182690         1.32238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59669939     iterations=     7 aa    -0.844062       -0.225331       -0.346109    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80451221     iterations=    17 aa      1.27672        -1.89590       -0.752294E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33197496     iterations=     7 aa      1.64126        -1.28303        -1.01341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38762537     iterations=     6 aa      1.79674        -2.44511        0.456191E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31685288     iterations=    11 aa     -1.91054        0.701314         1.78030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80451221     iterations=    10 aa    -0.564073        0.645731        0.998745E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73144696     iterations=    12 aa    -0.435849         1.26163         2.22673    
guidesymopt> BEST orientation guidesym value     -20.91022532     for aa    -0.7136866331       -0.6103109862       -0.4627744525     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4524319     RMS=    0.6350687099E-02
guidesymcheck> mean and sd:         0.4187152814        0.3187657218 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4177747757        0.3115882205 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53563 E=    -119.529233620688     steps=  103 RMS= 0.78505E-02 Markov E=    -121.452431946221     t=     3237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53564 E=    -120.871623264971     steps=   79 RMS= 0.61463E-02 Markov E=    -121.452431946221     t=     3237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53565 E=    -120.579407659763     steps=  100 RMS= 0.72328E-02 Markov E=    -121.452431946221     t=     3237.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53566 E=    -121.453246919735     steps=   63 RMS= 0.54629E-02 Markov E=    -121.452431946221     t=     3237.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53567 E=    -121.031223839995     steps=  146 RMS= 0.53332E-02 Markov E=    -121.453246919735     t=     3237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53568 E=    -121.452589446524     steps=   72 RMS= 0.55859E-02 Markov E=    -121.453246919735     t=     3237.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53569 E=    -121.801065455301     steps=  104 RMS= 0.64308E-02 Markov E=    -121.452589446524     t=     3237.7
guidesymopt> initial guidesym value for identity orientation=    -20.03706929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68925165    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21862838     iterations=    12 aa     0.295162       -0.375333E-01     2.94530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55386728     iterations=    12 aa      1.12722       -0.638167E-01    -1.30835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41850199     iterations=    14 aa     -2.24812        0.278448        0.326925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13119659     iterations=     9 aa     -1.20024        0.959240        0.575054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25647484     iterations=    10 aa     -1.97012        0.410086       -0.703624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24037142     iterations=     8 aa    -0.611931        -1.23545         1.73668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14219863     iterations=     7 aa     -1.35724        -1.11472       -0.595634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55386728     iterations=    11 aa    -0.643917         1.25744         2.42058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27778820     iterations=     7 aa      1.99492        0.445694        -2.01497    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80008696     iterations=    19 aa     0.211469         2.26211        0.550946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14219863     iterations=    14 aa     -1.34967        -1.12215       -0.586895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04700110     iterations=    11 aa     -1.29886         2.70852       -0.391752    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84911467     iterations=    12 aa     -1.01799       -0.503666         2.45359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13119659     iterations=     8 aa      1.96096         1.21471         2.16810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55386728     iterations=     9 aa     0.874272        -2.33248         1.35800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16852666     iterations=    15 aa      1.36492        -1.88679         1.57114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25647484     iterations=    14 aa      1.21442        0.251827E-01   -0.547462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25647484     iterations=    11 aa    -0.715228        -2.01511         1.13913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43207513     iterations=     9 aa      2.50149        0.703894        0.623885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08100552     iterations=    10 aa     -1.67936        -1.71842        0.500933    
guidesymopt> BEST orientation guidesym value     -20.84911467     for aa     -1.017985221       -0.5036664326         2.453593123     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8010655     RMS=    0.6430760687E-02
guidesymcheck> mean and sd:         0.4257643895        0.3004081844 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4230396708        0.2946650707 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53570 E=    -120.009000178455     steps=  104 RMS= 0.57534E-02 Markov E=    -121.801065455301     t=     3237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53571 E=    -120.572428140858     steps=   82 RMS= 0.58694E-02 Markov E=    -121.801065455301     t=     3237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53572 E=    -120.723193616528     steps=   72 RMS= 0.75932E-02 Markov E=    -121.801065455301     t=     3237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53573 E=    -119.612435260076     steps=   84 RMS= 0.55740E-02 Markov E=    -121.801065455301     t=     3238.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53574 E=    -121.777576683163     steps=   70 RMS= 0.66753E-02 Markov E=    -121.801065455301     t=     3238.0
guidesymopt> initial guidesym value for identity orientation=    -20.15867533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50859914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32462929     iterations=     7 aa    -0.765073E-01   -0.184473       -0.486538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47166409     iterations=     9 aa      2.54919        0.419310        0.518953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77124937     iterations=    14 aa    -0.759775         2.30537        0.971849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18102261     iterations=     9 aa     0.935989        -1.34995        0.842389E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21028581     iterations=    16 aa      1.56136        -1.27154         1.51773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47166409     iterations=    10 aa     0.284305        0.854940        -2.67845    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77124937     iterations=    16 aa    -0.769203       -0.532786       -0.631399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53079048     iterations=    12 aa     0.175876        -1.13471         2.36620    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77124937     iterations=     8 aa     0.555478         2.18491        0.409227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17523014     iterations=     6 aa     0.968026         1.38458         1.66281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38233752     iterations=     9 aa     0.474831       -0.705371        0.221918    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90211936     iterations=     9 aa    -0.366385        0.766514       -0.504689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26765305     iterations=    14 aa     -1.37064         1.77845        0.745369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28498155     iterations=    10 aa    -0.380450        -1.55969       -0.395756    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16178749     iterations=     6 aa      1.64715        -1.38733         1.83552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40688989     iterations=     8 aa     -2.15724        -2.15891       -0.188308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70071482     iterations=    13 aa     -1.24905        -1.17116        -2.65482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77124937     iterations=     9 aa    -0.860440         2.28982         1.00774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47166409     iterations=    10 aa    -0.638758       -0.466574         2.14448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13929515     iterations=     9 aa     0.718766       -0.575364        -1.83148    
guidesymopt> BEST orientation guidesym value     -20.90211936     for aa    -0.3663851207        0.7665141372       -0.5046889579     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7775767     RMS=    0.6675325370E-02
guidesymcheck> mean and sd:         0.4325754237        0.3072743261 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4372101068        0.3127115388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3943409691        2.6082726893       -3.7450504159
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53575 E=    -120.387665286027     steps=   95 RMS= 0.64869E-02 Markov E=    -121.777576683163     t=     3238.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53576 E=    -120.273735499664     steps=   85 RMS= 0.71094E-02 Markov E=    -121.777576683163     t=     3238.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53577 E=    -120.691151414069     steps=   72 RMS= 0.72032E-02 Markov E=    -121.777576683163     t=     3238.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53578 E=    -120.782898978997     steps=  128 RMS= 0.70633E-02 Markov E=    -121.777576683163     t=     3238.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53579 E=    -121.781973025295     steps=   57 RMS= 0.66916E-02 Markov E=    -121.777576683163     t=     3238.3
guidesymopt> initial guidesym value for identity orientation=    -20.20663263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55973733    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89343676     iterations=    11 aa    -0.595113        0.597048        0.103963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08239112     iterations=     7 aa     -2.07289        -1.48715        0.114385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64045804     iterations=     9 aa     -2.13627         1.36926        -1.32578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64045804     iterations=    14 aa     -1.85477        -1.08593       -0.206657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09968233     iterations=    10 aa     -1.62707         2.20251       -0.803294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23566356     iterations=    10 aa     0.541694         2.23950         1.43649    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89343676     iterations=    13 aa    -0.479085        0.695677       -0.235767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72155050     iterations=    11 aa      1.30629        -3.08050        -1.40671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72155050     iterations=    16 aa    -0.936563       -0.319836        -1.18763    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55973733     iterations=    12 aa     0.917776       -0.185828         1.09769    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89343676     iterations=    10 aa      1.17481        -1.98572       -0.199564    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89343676     iterations=     9 aa     -1.00147       -0.371932         2.22014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18341102     iterations=    11 aa     -1.09067        -1.05475        0.881728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72155050     iterations=     9 aa     0.862309         2.04973        0.221208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72155050     iterations=     9 aa    -0.802237       -0.510909       -0.750104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55973733     iterations=    11 aa    -0.438928        -1.02596        -2.17973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72155050     iterations=    11 aa     0.737812       -0.949115         2.28999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32963585     iterations=    12 aa     0.372378         1.37844         1.69822    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89343676     iterations=    10 aa      2.31526         1.49804         1.22109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64045804     iterations=    10 aa      1.02016        -1.01992        -2.63418    
guidesymopt> BEST orientation guidesym value     -20.89343676     for aa      2.315262899         1.498038608         1.221087958     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7819730     RMS=    0.6691637775E-02
guidesymcheck> mean and sd:         0.4160444080        0.2889453338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4374631050        0.3309312567 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6303819027        1.9012450385       -3.7476826135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53580 E=    -121.782024717504     steps=   58 RMS= 0.70414E-02 Markov E=    -121.781973025295     t=     3238.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53581 E=    -121.465268950921     steps=   55 RMS= 0.71932E-02 Markov E=    -121.782024717504     t=     3238.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53582 E=    -120.599459109216     steps=   95 RMS= 0.62132E-02 Markov E=    -121.782024717504     t=     3238.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53583 E=    -121.912833399401     steps=   85 RMS= 0.76150E-02 Markov E=    -121.782024717504     t=     3238.5
guidesymopt> initial guidesym value for identity orientation=    -20.20598500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59065480    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59065480     iterations=    15 aa     -2.07346        0.960004        0.368548    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23025306     iterations=    11 aa      2.55349        0.187109         1.82306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22353948     iterations=     9 aa     0.913780       -0.168593        0.395372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34767312     iterations=     6 aa     0.146781         1.98618        0.506258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61032324     iterations=     9 aa    -0.781902        0.597814        0.665465E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08652819     iterations=    11 aa     -1.99815         1.63085       -0.897085    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82688747     iterations=    13 aa    -0.129040        0.896310        -1.13233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98368373     iterations=    10 aa      1.63836         1.60542        0.868555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66083073     iterations=     9 aa     -1.00243       -0.183996        -1.40465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03177889     iterations=    15 aa    -0.610495        -1.71271        -2.31798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59759433     iterations=    14 aa      1.08752       -0.656015        -2.23650    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59065480     iterations=    10 aa     -1.33265         1.82990       -0.170231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59759433     iterations=    12 aa     0.985115        0.259176       -0.816409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23025306     iterations=    12 aa     0.541866         1.16623       -0.876664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18766729     iterations=    11 aa     0.714378         1.87813         1.97479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03177889     iterations=    10 aa     0.167430         2.16110        -1.56109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59065480     iterations=    15 aa     0.478695E-01   -0.963173        -1.37421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24278787     iterations=     8 aa     -1.81597         1.43472        0.973011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66083073     iterations=    15 aa      2.46870       -0.508141        -1.15123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08652819     iterations=    10 aa     0.789705       -0.286814        -1.26582    
guidesymopt> BEST orientation guidesym value     -20.82688747     for aa    -0.1290399261        0.8963095187        -1.132330878     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9128334     RMS=    0.7615024678E-02
guidesymcheck> mean and sd:         0.4502899449        0.3416034149 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6558994062        1.6558994062       -3.7540814191
guidesymcheck> mean and sd:         0.4254445364        0.2930341507 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53584 E=    -121.351862403081     steps=  120 RMS= 0.67815E-02 Markov E=    -121.912833399401     t=     3238.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53585 E=    -121.472523513585     steps=  117 RMS= 0.48217E-02 Markov E=    -121.912833399401     t=     3238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53586 E=    -121.768661417105     steps=   87 RMS= 0.61325E-02 Markov E=    -121.912833399401     t=     3238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53587 E=    -121.779365642764     steps=   94 RMS= 0.75301E-02 Markov E=    -121.912833399401     t=     3238.8
guidesymopt> initial guidesym value for identity orientation=    -20.26579186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65873639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17104487     iterations=     8 aa      1.79464        0.820546        0.324630    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88101377     iterations=    13 aa     0.189546        0.958184        -1.76281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22016031     iterations=     8 aa      1.29299         1.12766        -1.23786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63700364     iterations=    15 aa     -2.29700        0.658654        -1.08089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63700364     iterations=    10 aa     -1.00167        -1.94353        0.431519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01836503     iterations=    14 aa    -0.994361        -1.48247        0.506534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24999780     iterations=    10 aa     -1.48391         2.33005       -0.823683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38102506     iterations=    12 aa     0.126192       -0.160476         1.43040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39456956     iterations=    14 aa    -0.122972        0.473610E-01     1.90114    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63958904     iterations=     8 aa     -1.09418       -0.135779         1.44907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24687666     iterations=    11 aa      1.23876        -1.57793        0.813245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63958904     iterations=    11 aa      2.17750       -0.348617        0.591800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65873639     iterations=    12 aa      2.41697       -0.474190        -1.10510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05054509     iterations=    16 aa     -1.54178       -0.613919        -2.39448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63700364     iterations=    13 aa    -0.480717        -2.19544        0.718155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34917753     iterations=     9 aa    -0.309019        0.605249        -1.14165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22016031     iterations=     7 aa      1.11971        -1.28515         1.17976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63145451     iterations=    14 aa    -0.178096         2.36725       -0.722541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31862442     iterations=    11 aa      2.25691        0.356715E-01    -1.45654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63700364     iterations=    14 aa     -2.29869        0.224752       -0.905868    
guidesymopt> BEST orientation guidesym value     -20.88101377     for aa     0.1895462784        0.9581841193        -1.762814049     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7793656     RMS=    0.7530117256E-02
guidesymcheck> mean and sd:         0.4528600533        0.3612292295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6688412460        1.6688412460       -3.7474849568
guidesymcheck> mean and sd:         0.4347037717        0.3139951132 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53588 E=    -120.566100133451     steps=  102 RMS= 0.76162E-02 Markov E=    -121.779365642764     t=     3238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53589 E=    -120.857573160653     steps=   76 RMS= 0.63347E-02 Markov E=    -121.779365642764     t=     3238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53590 E=    -118.908445519469     steps=  224 RMS= 0.71649E-02 Markov E=    -121.779365642764     t=     3239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53591 E=    -120.560441545636     steps=   80 RMS= 0.68649E-02 Markov E=    -121.779365642764     t=     3239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53592 E=    -120.830792902098     steps=   66 RMS= 0.73246E-02 Markov E=    -121.779365642764     t=     3239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53593 E=    -120.841012680639     steps=  152 RMS= 0.69381E-02 Markov E=    -121.779365642764     t=     3239.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53594 E=    -121.100087915643     steps=   74 RMS= 0.60293E-02 Markov E=    -121.779365642764     t=     3239.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53595 E=    -121.591827910402     steps=   84 RMS= 0.56021E-02 Markov E=    -121.779365642764     t=     3239.3
guidesymopt> initial guidesym value for identity orientation=    -20.13117562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54226076    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53858653     iterations=    19 aa     0.188816        -1.17695        -1.04789    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59803913     iterations=    13 aa     0.356349         1.20248        -2.13995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11482320     iterations=     8 aa     -1.84829        0.717540       -0.874972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34928450     iterations=    11 aa    -0.127862        -3.02991       -0.610451E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14792425     iterations=    25 aa     0.752558E-01     1.65991        0.885852E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34928450     iterations=    12 aa    -0.215071E-01    0.113898       -0.252701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04718942     iterations=    10 aa    -0.808627        -1.52270       -0.336119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11482320     iterations=     6 aa    -0.678602         2.45888        -1.85710    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52195070     iterations=    10 aa     0.285129E-01     2.39672       -0.797683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11482320     iterations=     8 aa     -1.13673         2.05377        -1.66616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54226076     iterations=    14 aa      1.05396        0.542139E-01    -1.14694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54226076     iterations=    24 aa     0.870809        0.484431       -0.315792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21477189     iterations=     9 aa    -0.970618E-02    -1.59686         2.24380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14412774     iterations=    15 aa      1.10466        0.949060        -1.60934    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72854735     iterations=    21 aa     -1.00268         1.11123        -2.93870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19044516     iterations=    10 aa    -0.974075         1.76036        -1.41820    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72854735     iterations=    14 aa    -0.686721         2.35304         1.06809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19044516     iterations=    14 aa     -1.45949         1.13141       -0.880288    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72854735     iterations=    11 aa     0.335223E-01    -1.03435         1.43661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52195070     iterations=    23 aa     -1.88490         1.26321        0.223452    
guidesymopt> BEST orientation guidesym value     -20.72854735     for aa     0.3352226886E-01    -1.034348777         1.436608963     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5918279     RMS=    0.5602065720E-02
guidesymcheck> mean and sd:         0.4435488708        0.3243387903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4418553141        0.3195452142 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53596 E=    -121.387447824219     steps=   83 RMS= 0.67377E-02 Markov E=    -121.591827910402     t=     3239.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53597 E=    -121.158958415442     steps=   93 RMS= 0.45136E-02 Markov E=    -121.591827910402     t=     3239.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53598 E=    -121.634908555790     steps=   58 RMS= 0.66010E-02 Markov E=    -121.591827910402     t=     3239.5
guidesymopt> initial guidesym value for identity orientation=    -19.88396909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70195018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68019845     iterations=     9 aa    -0.812390        0.293757        0.896167    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95401854     iterations=    10 aa     0.145392       -0.110339         1.63133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00937777     iterations=     9 aa      1.93553        0.147276        -2.56107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00937777     iterations=     6 aa      1.76375        -1.04096         1.23046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27630599     iterations=    13 aa     0.289837         2.25956         1.15779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26201152     iterations=    10 aa    -0.374773        0.951502       -0.509137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68019845     iterations=    20 aa    -0.416230        0.729626       -0.430251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40901604     iterations=     7 aa     -2.20480       -0.319655         1.17512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99365172     iterations=    13 aa    -0.367742        0.686474        -1.48816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00937777     iterations=     8 aa      1.66038        0.519427        -2.25970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68019845     iterations=    14 aa    -0.649949        0.525471        0.270901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68019845     iterations=     9 aa      2.12692       -0.980279        0.395742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01081216     iterations=    10 aa    -0.660283        -2.13255         1.73873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87579073     iterations=    20 aa     -1.81795         1.32801       -0.397145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40901604     iterations=    12 aa    -0.504385         1.99749       -0.633603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92922752     iterations=    15 aa     -2.13369        -1.14504        0.214796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40901604     iterations=    16 aa     0.487862        -1.04893       -0.555106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86621199     iterations=    12 aa     0.546977       -0.894677        0.737118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47658276     iterations=    20 aa     -2.11421       -0.599338       -0.458673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75960176     iterations=    11 aa     -1.80014        0.334032        0.455307    
guidesymopt> BEST orientation guidesym value     -20.70195018     for aa     0.9631726254         2.026777191        0.3570546444     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.6349086     RMS=    0.6600965326E-02
guidesymcheck> mean and sd:         0.4350754523        0.3195264850 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.4355310788        1.4355310788       -4.0447424093
      50        1.6089651431        1.6089651431       -3.6009193207
guidesymcheck> suggest replacing atom       50 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53599 E=     -120.7402975025 steps=   79 RMS= 0.47585E-02                               t=     3239.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53600 E=     -120.1335871124 steps=   60 RMS= 0.78711E-02                               t=     3239.6
guidesymcheck> mean and sd:         0.4451780269        0.3260292472 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53601 E=    -120.272892854306     steps=  104 RMS= 0.73864E-02 Markov E=    -121.634908555790     t=     3239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53602 E=    -120.913425676559     steps=   62 RMS= 0.68821E-02 Markov E=    -121.634908555790     t=     3239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53603 E=    -120.197232668390     steps=   70 RMS= 0.64546E-02 Markov E=    -121.634908555790     t=     3239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53604 E=    -121.187337939599     steps=   74 RMS= 0.67875E-02 Markov E=    -121.634908555790     t=     3239.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53605 E=    -120.220489918902     steps=   67 RMS= 0.76792E-02 Markov E=    -121.634908555790     t=     3239.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53606 E=    -119.336166677654     steps=  108 RMS= 0.79140E-02 Markov E=    -121.634908555790     t=     3239.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53607 E=    -120.452099986502     steps=  114 RMS= 0.74230E-02 Markov E=    -121.634908555790     t=     3239.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53608 E=    -121.028839303228     steps=   64 RMS= 0.72829E-02 Markov E=    -121.634908555790     t=     3240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53609 E=    -119.641824824672     steps=   93 RMS= 0.57239E-02 Markov E=    -121.634908555790     t=     3240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53610 E=    -120.174377742523     steps=   94 RMS= 0.77551E-02 Markov E=    -121.634908555790     t=     3240.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53611 E=    -120.706505450714     steps=  134 RMS= 0.79476E-02 Markov E=    -121.634908555790     t=     3240.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53612 E=    -118.988416881294     steps=   91 RMS= 0.73531E-02 Markov E=    -121.634908555790     t=     3240.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53613 E=    -120.478562767708     steps=  114 RMS= 0.72668E-02 Markov E=    -121.634908555790     t=     3240.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53614 E=    -121.058459321720     steps=  158 RMS= 0.67610E-02 Markov E=    -121.634908555790     t=     3240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53615 E=    -121.747642458080     steps=   80 RMS= 0.57314E-02 Markov E=    -121.634908555790     t=     3240.4
guidesymopt> initial guidesym value for identity orientation=    -20.03725979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66643781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58054500     iterations=    12 aa     0.642324         2.19962        0.506760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13825148     iterations=    12 aa     -1.98272       -0.369507        0.695289    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81715552     iterations=    14 aa    -0.946183       -0.905483         2.86816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03767123     iterations=    18 aa     0.463591       -0.945482        0.892495    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81715552     iterations=    16 aa      2.35020         1.29188         1.18510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10045174     iterations=     7 aa      1.35742        -1.15659         1.40663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08488952     iterations=    10 aa     0.144593        -2.04968        -1.97380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58054500     iterations=    10 aa    -0.986010        0.964163        -2.85257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58054500     iterations=    15 aa     -1.02449        0.103419        -1.68451    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81715552     iterations=    17 aa    -0.994963       -0.219500         1.91392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58054500     iterations=    17 aa      2.42601       -0.407098       -0.986071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66643781     iterations=    21 aa     -1.75399        -1.24864       -0.111799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22130178     iterations=     8 aa      1.24080        -1.45835        0.814048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05157752     iterations=    12 aa    -0.311005        -1.02046       -0.735467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39509948     iterations=     9 aa     0.517179         2.42931       -0.982127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17278067     iterations=     7 aa     0.134558         1.52843         1.99706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40381924     iterations=    13 aa    -0.350490        0.888403        -1.25434    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66643781     iterations=    17 aa     -2.27736        0.587491E-01   -0.830526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39509948     iterations=    10 aa      2.22458         1.87184        -1.36767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91822358     iterations=    10 aa     -1.34609        0.666371       -0.818522    
guidesymopt> BEST orientation guidesym value     -20.81715552     for aa    -0.9461833222       -0.9054834335         2.868163810     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7476425     RMS=    0.5731418510E-02
guidesymcheck> mean and sd:         0.4251681213        0.3210797968 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4931026732        1.4931026732       -4.0831948177
guidesymcheck> mean and sd:         0.4043413353        0.2842668481 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53616 E=    -121.746986208206     steps=   63 RMS= 0.71399E-02 Markov E=    -121.747642458080     t=     3240.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53617 E=    -121.282442817440     steps=  130 RMS= 0.69701E-02 Markov E=    -121.746986208206     t=     3240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53618 E=    -121.748219149673     steps=   73 RMS= 0.60022E-02 Markov E=    -121.746986208206     t=     3240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53619 E=    -121.405836761463     steps=  103 RMS= 0.74205E-02 Markov E=    -121.748219149673     t=     3240.7
guidesymopt> initial guidesym value for identity orientation=    -19.97270830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45116501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00614208     iterations=    10 aa     0.428993        0.710757         1.51179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04946318     iterations=    11 aa     -1.92543        0.127666        0.375815    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66199178     iterations=    13 aa    -0.959804       -0.969382         2.92882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66199178     iterations=    14 aa      2.18497       -0.787408        0.502580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13966235     iterations=    10 aa     0.792575        0.638563         1.92965    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66199178     iterations=    14 aa     -1.70057        -2.14051        -1.25587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15063703     iterations=    12 aa     -1.25276        0.994081       -0.800355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27971274     iterations=    11 aa     -1.23125         1.19857         1.33219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08439797     iterations=    10 aa      1.30289         1.68858         1.02317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08073964     iterations=     7 aa      1.28497       -0.373101       -0.892068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34402764     iterations=     9 aa      2.08048        0.986517       -0.105452E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91016233     iterations=    16 aa    -0.342315         2.43725        -1.66456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83171233     iterations=     8 aa    -0.692045         1.63276        -1.92704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00614208     iterations=     9 aa     -2.39109       -0.183924       -0.144644    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66199178     iterations=    10 aa    -0.705451        0.519517        0.364801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51545168     iterations=     6 aa    -0.667015       -0.683682       -0.268166    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66199178     iterations=    11 aa      1.82490        -1.36427        0.197835    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66199178     iterations=    12 aa    -0.209906        0.882695       -0.948077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90352725     iterations=     8 aa    -0.172960       -0.951656       -0.283144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45116501     iterations=     8 aa     0.834085        0.580451       -0.150415    
guidesymopt> BEST orientation guidesym value     -20.66199178     for aa     -1.700568358        -2.140508726        -1.255874215     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4058368     RMS=    0.7420507528E-02
guidesymcheck> mean and sd:         0.4338246338        0.2616677545 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4483692966        0.2844754075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53620 E=    -121.586357244818     steps=   80 RMS= 0.76841E-02 Markov E=    -121.405836761463     t=     3240.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.94231077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45029043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11284345     iterations=    12 aa    -0.220138         3.13275       -0.351778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09211009     iterations=    16 aa    -0.558928E-01   -0.231631        -2.93430    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65326123     iterations=    22 aa      2.29871         1.52037         1.22805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15593818     iterations=    14 aa    -0.952946       -0.446540        0.337049E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26595952     iterations=    13 aa      1.71818       -0.854824         1.74666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87599314     iterations=     8 aa      1.41876       -0.238872         2.04098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01357803     iterations=     8 aa     0.678020         1.10970        -1.11978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55049675     iterations=    17 aa     -1.16497        0.676247        -2.61669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26595952     iterations=     9 aa     -1.24859        -1.17134        -1.15093    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65326123     iterations=    23 aa    -0.947673        0.109106E-02     1.55635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06576227     iterations=    26 aa      1.78471        0.866091        0.427983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55049675     iterations=    28 aa     0.816064E-01     2.27675        0.659698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15593818     iterations=     6 aa      1.55217         1.43483        0.393768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10067235     iterations=    19 aa     -1.27959        0.934008       -0.750473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98240549     iterations=    12 aa     0.754199       -0.297581        -1.12618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62536016     iterations=    20 aa     -1.53591         1.31458        0.142247    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45029043     iterations=    11 aa    -0.602519        -2.13474        0.694587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51056387     iterations=    24 aa    -0.908104        0.383709        0.549153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55049675     iterations=     9 aa      2.36371        0.159041       -0.923286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55049675     iterations=     9 aa     -1.09749        0.345367E-01    -1.76411    
guidesymopt> BEST orientation guidesym value     -20.65326123     for aa      2.298714080         1.520370750         1.228054844     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5863572     RMS=    0.7684093208E-02
guidesymcheck> mean and sd:         0.4224166774        0.2591596171 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4354953747        0.2747189540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.3885056574        1.6854933864       -4.0652526701
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53621 E=    -121.837540540879     steps=   64 RMS= 0.49467E-02 Markov E=    -121.586357244818     t=     3240.8
guidesymopt> initial guidesym value for identity orientation=    -19.93498369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57482874    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75946693     iterations=    15 aa     0.232968        -2.38847       -0.654238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36810530     iterations=    14 aa    -0.213036        0.933591        -1.50769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99428647     iterations=     6 aa     0.434866E-01    0.924763E-01    -1.09394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99546815     iterations=    10 aa     -2.97413        0.514680        0.104441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60619315     iterations=    10 aa     -1.09623         1.69536       -0.231965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95415767     iterations=    13 aa     0.797201       -0.141240E-01   -0.572362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91506260     iterations=     8 aa     -1.48599        0.574979         1.05759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55035506     iterations=     8 aa      2.40555        -1.16309        -1.33293    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75946693     iterations=     7 aa      2.19495       -0.835381        0.454985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16096567     iterations=     9 aa     -1.08751       -0.555467        -1.96432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95415767     iterations=    12 aa    -0.644673        -2.50702        0.922304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09478749     iterations=     7 aa    -0.300554        -1.87550       -0.363562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00349323     iterations=     9 aa     -1.01019        0.882277        -1.46523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47115498     iterations=     9 aa    -0.102002       -0.981919         1.76539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99278616     iterations=    13 aa     0.154860       -0.880557E-01     1.88850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55035506     iterations=    13 aa    -0.579815       -0.737072       -0.801376E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10814688     iterations=     8 aa      1.32065        -1.93925         1.52328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47115498     iterations=     8 aa    -0.288558       -0.884879         1.37631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55035506     iterations=    14 aa    -0.295018         2.31402        0.805291    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75946693     iterations=     9 aa    -0.721091        0.443508        0.494085    
guidesymopt> BEST orientation guidesym value     -20.75946693     for aa    -0.7210905214        0.4435075449        0.4940854519     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8375405     RMS=    0.4946736640E-02
guidesymcheck> mean and sd:         0.4300851009        0.3093980776 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5819760980        1.5819760980       -4.0508877533
guidesymcheck> mean and sd:         0.4325757295        0.3051734331 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53622 E=    -120.877652393285     steps=  125 RMS= 0.62107E-02 Markov E=    -121.837540540879     t=     3240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53623 E=    -120.631102928655     steps=   61 RMS= 0.68633E-02 Markov E=    -121.837540540879     t=     3241.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53624 E=    -120.417726148238     steps=   58 RMS= 0.68882E-02 Markov E=    -121.837540540879     t=     3241.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53625 E=    -121.828200277214     steps=   94 RMS= 0.69964E-02 Markov E=    -121.837540540879     t=     3241.1
guidesymopt> initial guidesym value for identity orientation=    -19.95195548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59178480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17705089     iterations=     7 aa     0.882584         1.76796         1.83747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94518975     iterations=     9 aa     0.662182        0.438828        0.541943    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62457910     iterations=     9 aa     -2.14876        0.110843        0.945276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40339397     iterations=     9 aa     0.904250         1.09975         2.99115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07780201     iterations=    13 aa     0.905866        -1.68038        0.517774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54751051     iterations=    11 aa     -1.27021         2.16917         1.16182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54751051     iterations=    11 aa     0.696093         2.11226        0.333740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07780201     iterations=    10 aa     0.424010        -1.83026        0.154000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02031102     iterations=    12 aa      3.05078        -1.12977       -0.116975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54751051     iterations=    14 aa     0.723046         2.10136        0.319413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40339397     iterations=    12 aa     -2.38347       -0.959134         1.11879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07780201     iterations=    12 aa      1.80253        -1.04697         1.22471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12243173     iterations=    11 aa      1.32862        -1.17601         1.32353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01874478     iterations=     8 aa     0.558985        -1.17236        -1.32707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01207093     iterations=     5 aa     -1.08171        -1.04848        0.891929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10316808     iterations=     9 aa      1.26371       -0.137414       -0.720320    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78009873     iterations=    10 aa    -0.349701        0.768851       -0.638687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40339397     iterations=    11 aa     0.407416       -0.801697       -0.592931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07780201     iterations=     9 aa      2.16015       -0.571610         1.52552    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12243173     iterations=     6 aa      1.82119        0.581041        -1.85501    
guidesymopt> BEST orientation guidesym value     -20.78009873     for aa    -0.3497011858        0.7688510621       -0.6386869393     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8282003     RMS=    0.6996439936E-02
guidesymcheck> mean and sd:         0.4346480634        0.3221778337 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6639855198        1.6639855198       -4.0706222991
guidesymcheck> mean and sd:         0.4356017258        0.3136262789 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53626 E=    -120.570043343568     steps=   72 RMS= 0.78598E-02 Markov E=    -121.828200277214     t=     3241.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53627 E=    -121.047386141818     steps=   76 RMS= 0.70746E-02 Markov E=    -121.828200277214     t=     3241.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53628 E=    -121.828785372419     steps=   82 RMS= 0.75455E-02 Markov E=    -121.828200277214     t=     3241.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53629 E=    -120.295996877623     steps=   69 RMS= 0.70029E-02 Markov E=    -121.828785372419     t=     3241.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53630 E=    -120.897734310146     steps=  109 RMS= 0.65402E-02 Markov E=    -121.828785372419     t=     3241.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53631 E=    -120.394234167703     steps=   73 RMS= 0.76586E-02 Markov E=    -121.828785372419     t=     3241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53632 E=    -119.893528995814     steps=   64 RMS= 0.59231E-02 Markov E=    -121.828785372419     t=     3241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53633 E=    -120.887802145229     steps=   76 RMS= 0.72723E-02 Markov E=    -121.828785372419     t=     3241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53634 E=    -120.855930606231     steps=   77 RMS= 0.67156E-02 Markov E=    -121.828785372419     t=     3241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53635 E=    -120.574894043196     steps=   63 RMS= 0.74015E-02 Markov E=    -121.828785372419     t=     3241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53636 E=    -121.811307392592     steps=   61 RMS= 0.61690E-02 Markov E=    -121.828785372419     t=     3241.5
guidesymopt> initial guidesym value for identity orientation=    -20.05096078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63403346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02652015     iterations=     8 aa     0.367046         2.18050        -1.61387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27198505     iterations=     9 aa     -1.56638       -0.343992E-01    0.265358    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83641862     iterations=     9 aa      2.44979       -0.633886E-01    0.753574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43622283     iterations=    10 aa      1.70614         2.15797        -1.29589    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83641862     iterations=    13 aa    -0.284687        -2.47136       -0.838272    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83641862     iterations=     9 aa     0.721798        0.916283        -2.64183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23718991     iterations=    11 aa     -1.21467         1.18208         1.26117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64294988     iterations=    10 aa      1.63079         1.51268       -0.211024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52393148     iterations=    15 aa      2.34347       -0.108585       -0.587413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27198505     iterations=    10 aa     -1.02409        -1.56334         1.71333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16800666     iterations=    10 aa     0.457325         1.22868       -0.800397    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83641862     iterations=    14 aa    -0.941280       -0.707065         2.67253    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83641862     iterations=    15 aa     0.781076        -2.22351       -0.427018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10896844     iterations=     9 aa    -0.131304        0.419045E-01     2.68169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63403346     iterations=    11 aa      1.81288        -2.10047         1.45347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67011697     iterations=    10 aa     0.664319       -0.908854       -0.226914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67011697     iterations=    14 aa      1.15010       -0.273526         1.02832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64294988     iterations=    11 aa     0.152247         2.28319        0.611185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14966775     iterations=     9 aa    -0.381167         3.01897       -0.124016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00004066     iterations=    12 aa     0.606776       -0.255176        -1.66728    
guidesymopt> BEST orientation guidesym value     -20.83641862     for aa     0.7217982199        0.9162833192        -2.641827706     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8113074     RMS=    0.6169036257E-02
guidesymcheck> mean and sd:         0.4474935573        0.3304084707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6103746349        1.6103746349       -4.0642564799
guidesymcheck> mean and sd:         0.4405489819        0.3180193728 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53637 E=    -121.344245282107     steps=  103 RMS= 0.70706E-02 Markov E=    -121.811307392592     t=     3241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53638 E=    -118.013433395504     steps=   82 RMS= 0.76299E-02 Markov E=    -121.811307392592     t=     3241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53639 E=    -120.646759556717     steps=   73 RMS= 0.76539E-02 Markov E=    -121.811307392592     t=     3241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53640 E=    -121.760030028209     steps=   66 RMS= 0.62569E-02 Markov E=    -121.811307392592     t=     3241.8
guidesymopt> initial guidesym value for identity orientation=    -19.99608218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59110271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84973966     iterations=    15 aa      1.34721        -1.87623       -0.143949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40166703     iterations=    14 aa     -2.18714        -1.64962         1.27520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57220270     iterations=     9 aa      2.43648       -0.496181        -1.07855    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84973966     iterations=    22 aa     0.598734E-01    0.932187        -1.54834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57537431     iterations=     9 aa      1.40620         1.70086        0.993865E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48450794     iterations=    13 aa     0.556322        -1.12131         2.76986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48450794     iterations=    16 aa      2.23439        -1.15452       -0.950855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05146228     iterations=     9 aa     -1.20050        0.148888       -0.353962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48450794     iterations=    14 aa     0.132600        -1.05802         2.18412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21524847     iterations=    10 aa     -1.00367       -0.699192       -0.899297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05721890     iterations=    16 aa    -0.100851        0.483106E-01     2.45897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59110271     iterations=    17 aa    -0.258615        -2.26322        0.844716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10172041     iterations=     6 aa     0.965337         1.15959         2.09954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59110271     iterations=    13 aa     0.548317        0.845832        0.531596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21524847     iterations=    10 aa     -1.92290         1.49704         1.58785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92942181     iterations=    14 aa     0.615557        -2.39147        0.565718E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57220270     iterations=    12 aa    -0.992166       -0.134990        -1.35088    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84973966     iterations=    33 aa     0.868600        0.896391        -2.80783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21524847     iterations=     9 aa      2.34826       -0.375144        -1.51763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05721890     iterations=    14 aa     0.134682       -0.161047E-01    -3.16395    
guidesymopt> BEST orientation guidesym value     -20.84973966     for aa     0.5987340251E-01    0.9321872938        -1.548337057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7600300     RMS=    0.6256898366E-02
guidesymcheck> mean and sd:         0.4189356859        0.3198891389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6563876046        1.6563876046       -4.0490112186
guidesymcheck> mean and sd:         0.4208318499        0.3015515456 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53641 E=    -121.759882367491     steps=   64 RMS= 0.69290E-02 Markov E=    -121.760030028209     t=     3241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53642 E=    -120.723181182151     steps=   60 RMS= 0.78512E-02 Markov E=    -121.759882367491     t=     3241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53643 E=    -121.721752964865     steps=   90 RMS= 0.61502E-02 Markov E=    -121.759882367491     t=     3241.9
guidesymopt> initial guidesym value for identity orientation=    -20.08496466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84995285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10059290     iterations=    15 aa      1.21256         1.83765       -0.776196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13167024     iterations=    11 aa    -0.100534E-01     1.32183         1.06005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59695376     iterations=    12 aa      2.30832        -1.82005         1.56944    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96060226     iterations=    26 aa      2.40999         1.02874         1.13590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59695376     iterations=    13 aa     -2.20781       -0.258911       -0.669820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95268291     iterations=     6 aa      1.33847       -0.865925        0.759352    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59695376     iterations=     7 aa     -2.18237         1.21230        -1.27245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10059290     iterations=     9 aa     0.740601E-01    -1.03929       -0.130687E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09529497     iterations=     9 aa     -1.46889         1.64155        -1.39944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09541949     iterations=    11 aa     0.907556         1.12204         1.60774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11605071     iterations=    12 aa      1.45918        -2.27655       -0.346912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80482982     iterations=    15 aa    -0.955147       -0.159863E-01   -0.995221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80482982     iterations=    13 aa    -0.850389       -0.342695       -0.316878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84995285     iterations=    11 aa      1.68938         1.38484       -0.406673E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80482982     iterations=    15 aa      2.15326        -1.27751        -1.08915    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96060226     iterations=    11 aa     -1.01756       -0.425391         2.24402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23402009     iterations=     8 aa    -0.452252         2.01052        0.800693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62586999     iterations=    10 aa     0.935747       -0.611797        0.405394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80482982     iterations=    18 aa    -0.811225         2.51760         1.26065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59695376     iterations=    26 aa     -1.31307        -1.70770        0.247516    
guidesymopt> BEST orientation guidesym value     -20.96060226     for aa     -1.017555664       -0.4253907266         2.244015774     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7217530     RMS=    0.6150223155E-02
guidesymcheck> mean and sd:         0.4137345728        0.3373646584 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7242462451        1.7242462451       -4.1634738421
guidesymcheck> mean and sd:         0.4000009429        0.3026392359 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53644 E=    -121.748023121785     steps=   58 RMS= 0.64011E-02 Markov E=    -121.721752964865     t=     3242.0
guidesymopt> initial guidesym value for identity orientation=    -20.06123215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82171429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16054610     iterations=    11 aa     -1.30175        -1.38528       -0.211339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52526395     iterations=    16 aa    -0.446755       -0.898021        -2.53206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13104511     iterations=     8 aa     0.926083E-01     2.13891       -0.221592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14216162     iterations=     8 aa      1.26839        -1.15282         1.29224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00506652     iterations=     7 aa     0.686120       -0.148562       -0.766625    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82171429     iterations=    12 aa     0.498844         2.33860        0.851195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16054610     iterations=    12 aa     0.967437        0.807864       -0.478071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05549662     iterations=     6 aa      1.05854        -1.49660         1.38115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12858799     iterations=     9 aa     0.726757        0.391821        -1.14475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13104511     iterations=     9 aa     -1.31798       -0.434562        -2.47645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17751391     iterations=    11 aa     -1.69186        0.275057         2.08049    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82171429     iterations=    18 aa     -1.10679         2.50075         1.31830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12858799     iterations=    15 aa    -0.571829E-01    0.813988         1.02606    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88064562     iterations=    12 aa      2.09704         1.92564         1.33569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05549662     iterations=     7 aa      1.76404        0.293843        -1.68749    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88064562     iterations=    17 aa    -0.939300E-01    0.931635        -1.18961    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88064562     iterations=    13 aa      1.47122        -1.72145       -0.338467E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17751391     iterations=     9 aa     0.704030         1.23472        -1.07784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34224065     iterations=     9 aa      1.24088        -1.20563        -2.41949    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88064562     iterations=    14 aa      2.41332       -0.401243E-01    0.824154    
guidesymopt> BEST orientation guidesym value     -20.88064562     for aa      2.413319025       -0.4012432337E-01    0.8241535701     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7480231     RMS=    0.6401069731E-02
guidesymcheck> mean and sd:         0.4051931968        0.2843295816 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4175435120        0.3141501370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6228392581        1.9223306056       -4.1496659121
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53645 E=    -120.231755843462     steps=   67 RMS= 0.60442E-02 Markov E=    -121.748023121785     t=     3242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53646 E=    -121.686934508705     steps=   78 RMS= 0.78929E-02 Markov E=    -121.748023121785     t=     3242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53647 E=    -120.926832139967     steps=  124 RMS= 0.66149E-02 Markov E=    -121.748023121785     t=     3242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53648 E=    -121.720860810309     steps=  101 RMS= 0.75960E-02 Markov E=    -121.748023121785     t=     3242.3
guidesymopt> initial guidesym value for identity orientation=    -20.10296500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82809470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16775790     iterations=     7 aa     -1.90695       -0.667197E-01   -0.291810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23424613     iterations=     6 aa      1.27972        0.930308        -1.76548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14191322     iterations=     7 aa     0.832780        -2.37261        0.719511    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92462515     iterations=    10 aa     -1.02227       -0.271583         1.98711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28189760     iterations=     8 aa    -0.982935        0.982736        -1.60484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87412004     iterations=    15 aa      2.08933        0.746351       -0.417466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18244732     iterations=     6 aa    -0.352689        -1.61726        -2.39811    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92462515     iterations=    12 aa      2.35266       -0.299886        0.705829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21375003     iterations=    14 aa      2.35601        0.874681        -1.47258    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92462515     iterations=    14 aa      2.30485       -0.462025        0.637487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07666596     iterations=    13 aa     -2.08817         1.90887       -0.556378    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92462515     iterations=     8 aa     0.355821         1.00457        -2.02387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90359534     iterations=     8 aa     -1.47451        0.805608        0.870194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28988842     iterations=    12 aa     0.692555E-01     1.46509        -1.31927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66676762     iterations=    10 aa      1.11143       -0.103549        -1.47062    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92462515     iterations=     8 aa      2.30143       -0.472435        0.632979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01588314     iterations=     9 aa      1.08077        -1.56843        -1.37737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87412004     iterations=    27 aa      1.67720         1.40411       -0.210313E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92462515     iterations=    13 aa    -0.868624        0.278432        0.943017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15422894     iterations=    14 aa      2.14789        0.742140E-01    -2.15074    
guidesymopt> BEST orientation guidesym value     -20.92462515     for aa      2.304851463       -0.4620250211        0.6374869518     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7208608     RMS=    0.7595999878E-02
guidesymcheck> mean and sd:         0.4152746332        0.3000570965 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4171023094        0.3203928576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6568772908        1.8725652729       -4.1659479110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53649 E=    -121.149309928444     steps=  107 RMS= 0.72183E-02 Markov E=    -121.720860810309     t=     3242.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53650 E=    -119.131283470655     steps=  188 RMS= 0.70200E-02 Markov E=    -121.720860810309     t=     3242.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53651 E=    -121.747520870682     steps=   75 RMS= 0.74707E-02 Markov E=    -121.720860810309     t=     3242.5
guidesymopt> initial guidesym value for identity orientation=    -20.03781180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65075658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85012197     iterations=     9 aa      1.56743        0.533220         1.51118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13089588     iterations=    15 aa     0.853959E-01    0.668309E-01    -1.88024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09298111     iterations=    10 aa    -0.536498E-01    -2.11090        -2.06482    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84519593     iterations=    17 aa    -0.962840        -2.41607        -1.05804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13089588     iterations=    15 aa      1.94121        -2.37360        0.866400E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65075658     iterations=     9 aa     -2.31329        0.301214       -0.940152    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84519593     iterations=    16 aa    -0.930481       -0.833822         2.80160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13089588     iterations=     7 aa     0.441553E-01    0.866228E-01    -1.01034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13473426     iterations=    12 aa      1.19198        0.932885        -1.70355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65075658     iterations=     9 aa     -1.85744        -1.12098       -0.212050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09298111     iterations=     9 aa     -1.56492       -0.820890E-01    0.334214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65075658     iterations=    10 aa     -1.19669        -1.81895        0.300232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31061407     iterations=     8 aa    -0.431386         2.52640       -0.520614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35243256     iterations=    12 aa     0.973895         2.36137        -1.15710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65075658     iterations=    16 aa     0.686987        0.699561        0.123348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02198461     iterations=    15 aa    -0.249124        -1.91080        -1.04841    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84519593     iterations=     9 aa      1.60041         2.62057         1.32528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84545592     iterations=    11 aa      1.73380         1.26052         1.00007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05458374     iterations=     9 aa     0.246051        -1.37060        -1.77802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51316053     iterations=    11 aa     0.261774       -0.936892         1.94119    
guidesymopt> BEST orientation guidesym value     -20.84519593     for aa    -0.9628404049        -2.416068153        -1.058039458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7475209     RMS=    0.7470652637E-02
guidesymcheck> mean and sd:         0.4082965666        0.2963069352 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4184517686        0.3254577727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4352385452        1.5445010315       -4.0923909638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53652 E=    -121.730295428796     steps=   69 RMS= 0.78072E-02 Markov E=    -121.747520870682     t=     3242.6
guidesymopt> initial guidesym value for identity orientation=    -20.07951268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69097761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16279087     iterations=    19 aa     0.420351        -3.01215        0.361821E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12883875     iterations=    12 aa      1.25059         1.57671        0.948418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16279087     iterations=    30 aa     0.899531E-01    0.713890E-01    -1.60908    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88283598     iterations=    10 aa    -0.908493        0.390593E-01     1.43168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75676068     iterations=    13 aa     -1.29943        -1.08621        -2.76673    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88283598     iterations=    14 aa     0.654750        0.931444        -2.54403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10001709     iterations=    14 aa     0.697859       -0.973555E-01   -0.727728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16279087     iterations=    33 aa    -0.133487E-01    0.102830        0.447056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16279087     iterations=    20 aa     -1.59209         2.80392       -0.951984E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19785577     iterations=     8 aa     -1.13667        0.838691         1.39986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16279087     iterations=     8 aa     0.655577E-01    0.862183E-01    -1.10992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75676068     iterations=    17 aa     -1.82070        0.981179        0.397871    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88283598     iterations=    12 aa     0.629484        -2.28212       -0.494065    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88283598     iterations=    13 aa      2.27565         1.56932         1.19835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63177808     iterations=     9 aa    -0.388742       -0.867645        0.460657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69097761     iterations=     7 aa    -0.770677         1.11762         2.55580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35285549     iterations=    17 aa     -1.60009        -1.02208        0.401669    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69097761     iterations=    13 aa      1.09663       -0.248926        -1.75982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63177808     iterations=    14 aa     -1.07909        0.249528E-01    -1.69188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01845414     iterations=     9 aa      1.16894         1.22073         2.13003    
guidesymopt> BEST orientation guidesym value     -20.88283598     for aa     0.6294837447        -2.282118622       -0.4940653151     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7302954     RMS=    0.7807193759E-02
guidesymcheck> mean and sd:         0.4286466089        0.3149743611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4723165172        1.4723165172       -3.7600535323
guidesymcheck> mean and sd:         0.4293105248        0.3158725836 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6873515980        1.7678973423       -4.0791587707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53653 E=    -121.249774667900     steps=  114 RMS= 0.68675E-02 Markov E=    -121.730295428796     t=     3242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53654 E=    -121.729200196963     steps=   81 RMS= 0.56563E-02 Markov E=    -121.730295428796     t=     3242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53655 E=    -121.462841816237     steps=   89 RMS= 0.71318E-02 Markov E=    -121.729200196963     t=     3242.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53656 E=    -121.796985876869     steps=  116 RMS= 0.79686E-02 Markov E=    -121.729200196963     t=     3242.8
guidesymopt> initial guidesym value for identity orientation=    -19.95886398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63932824    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63932824     iterations=    14 aa     0.467956        0.865244        0.632654    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63932824     iterations=    10 aa     -1.88245        -1.10904       -0.226115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41942821     iterations=     8 aa     -1.76650         2.18775         1.17566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08198493     iterations=    19 aa     -1.14911         1.00561        -1.51545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97148565     iterations=    11 aa     0.353692        0.703135         1.59422    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92329155     iterations=     9 aa      2.06608        -1.08196        0.319314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00925663     iterations=    10 aa     -1.18501       -0.532863        -1.34268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00925663     iterations=    10 aa     0.957310         1.70901       -0.176039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36439293     iterations=    32 aa     -2.41450         2.06485         1.30136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08198493     iterations=    13 aa     0.219552        -1.87383         2.35145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63932824     iterations=    12 aa    -0.972835        -1.98359        0.433542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07847991     iterations=     8 aa     -2.27865       -0.613430        0.761388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19012216     iterations=    12 aa    -0.258115        -2.20543         1.50775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15840926     iterations=     6 aa      1.19639       -0.462138         1.87275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66006551     iterations=    18 aa     -2.22123       -0.119686         1.05371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36439293     iterations=    11 aa     0.528982         2.42055        0.826231    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92329155     iterations=    15 aa    -0.566168        0.608334       -0.439178E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02770002     iterations=    10 aa     0.541863         2.22491        -2.32548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63932824     iterations=    13 aa     -2.19843         1.31768        -1.28370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52620153     iterations=    10 aa     0.201852        -1.06128         1.65643    
guidesymopt> BEST orientation guidesym value     -20.92329155     for aa    -0.5661679012        0.6083341675       -0.4391776294E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7969859     RMS=    0.7968612695E-02
guidesymcheck> mean and sd:         0.4118871381        0.3104342162 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5449505372        1.5449505372       -4.0642243087
guidesymcheck> mean and sd:         0.4086948848        0.2997175372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3618821490        1.8185076807       -3.7495309938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53657 E=    -120.603446057648     steps=  162 RMS= 0.78350E-02 Markov E=    -121.796985876869     t=     3243.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53658 E=    -121.193238641184     steps=  111 RMS= 0.75795E-02 Markov E=    -121.796985876869     t=     3243.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53659 E=    -120.012808666818     steps=  100 RMS= 0.70175E-02 Markov E=    -121.796985876869     t=     3243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53660 E=    -120.868786703331     steps=   89 RMS= 0.55846E-02 Markov E=    -121.796985876869     t=     3243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53661 E=    -120.122962667540     steps=  120 RMS= 0.50601E-02 Markov E=    -121.796985876869     t=     3243.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53662 E=    -120.957933460472     steps=   88 RMS= 0.50854E-02 Markov E=    -121.796985876869     t=     3243.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53663 E=    -121.124250442897     steps=   79 RMS= 0.53517E-02 Markov E=    -121.796985876869     t=     3243.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53664 E=    -120.231377815265     steps=  119 RMS= 0.74418E-02 Markov E=    -121.796985876869     t=     3243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53665 E=    -121.796970354820     steps=   56 RMS= 0.79571E-02 Markov E=    -121.796985876869     t=     3243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53666 E=    -121.116381989376     steps=  102 RMS= 0.65898E-02 Markov E=    -121.796970354820     t=     3243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53667 E=    -121.811129402037     steps=   76 RMS= 0.79243E-02 Markov E=    -121.796970354820     t=     3243.5
guidesymopt> initial guidesym value for identity orientation=    -20.05035264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68545030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33603341     iterations=    16 aa     0.973822        0.853715        0.750396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44396884     iterations=    14 aa    -0.725029       -0.591460        0.609682E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17169789     iterations=     9 aa      1.25906        -1.22811         1.37148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47115864     iterations=    12 aa    -0.805627        0.614313        -2.08327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09348893     iterations=     6 aa    -0.239827        -2.72988        0.910640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59083834     iterations=    19 aa     -1.06757       -0.305783E-01    -1.62630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00595513     iterations=    10 aa      1.11984        -1.52314        0.701133    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68545030     iterations=    13 aa     0.783572        0.559564       -0.223459    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93866006     iterations=    13 aa     0.733193E-01    -2.43389       -0.717482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17169789     iterations=    11 aa     0.783310         1.40017       -0.641312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11708194     iterations=     7 aa      3.09814        0.774173       -0.248278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44396884     iterations=    14 aa     -1.02247        0.134729        -1.43926    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33603341     iterations=     9 aa      1.26309        0.989898E-01   -0.355561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68545030     iterations=    13 aa     0.624067        -2.37835         1.13353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12197372     iterations=     9 aa    -0.356260E-01    0.103912        0.505433    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93866006     iterations=    13 aa      2.33584         1.39755         1.16159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17213479     iterations=    12 aa      1.79603       -0.864279       -0.869566    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59083834     iterations=    16 aa      1.40627         1.69206       -0.428583E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62434177     iterations=    11 aa    -0.260108        -1.24286        -1.68979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59083834     iterations=     8 aa    -0.745352       -0.590209       -0.454620    
guidesymopt> BEST orientation guidesym value     -20.93866006     for aa      2.335844080         1.397554082         1.161589091     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8111294     RMS=    0.7924348951E-02
guidesymcheck> mean and sd:         0.4277272962        0.3188684241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4188155944        1.4188155944       -3.8194055495
guidesymcheck> mean and sd:         0.4353447343        0.3306483131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5486930845        1.6352780809       -4.0578417680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53668 E=    -121.410818458098     steps=   61 RMS= 0.64331E-02 Markov E=    -121.811129402037     t=     3243.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53669 E=    -121.426015002902     steps=   58 RMS= 0.69445E-02 Markov E=    -121.811129402037     t=     3243.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53670 E=    -120.414982359302     steps=  101 RMS= 0.64336E-02 Markov E=    -121.811129402037     t=     3243.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53671 E=    -119.156874618819     steps=  126 RMS= 0.58250E-02 Markov E=    -121.811129402037     t=     3243.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53672 E=    -121.172749180649     steps=   85 RMS= 0.60745E-02 Markov E=    -121.811129402037     t=     3243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53673 E=    -119.301842631114     steps=   65 RMS= 0.73251E-02 Markov E=    -121.811129402037     t=     3243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53674 E=    -121.968458704993     steps=   60 RMS= 0.60411E-02 Markov E=    -121.811129402037     t=     3243.9
guidesymopt> initial guidesym value for identity orientation=    -20.05701998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25975241    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54343359     iterations=    12 aa     -2.30216       -0.263856E-01   -0.772159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19073794     iterations=     6 aa    -0.924015E-01    -1.34979         1.74508    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64956416     iterations=    12 aa      1.08561        0.816516        -3.06767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13466987     iterations=    12 aa      1.61156        0.981703        0.418630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49284838     iterations=    33 aa     -1.20316        -1.08725        -2.69847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69133867     iterations=     9 aa      1.60923        0.281891         1.33482    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25975241     iterations=     6 aa     0.141443        0.892479E-01    -2.74747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06006770     iterations=     9 aa    -0.155974         2.40679        -1.35010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25975241     iterations=     9 aa     -2.43411         2.14774       -0.894877E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54343359     iterations=    17 aa    -0.465268         1.13467         2.24663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15780332     iterations=     9 aa    -0.126691        -1.08824       -0.454823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54343359     iterations=     6 aa     0.960881        -1.05022        -2.75464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30429922     iterations=    12 aa    -0.690737        0.948118        -2.60195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04557333     iterations=    10 aa      1.87331        0.618881        -1.65982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54343359     iterations=    12 aa     -2.16398       -0.564605       -0.515787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49284838     iterations=    30 aa      1.05639       -0.379545        0.874392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06006770     iterations=     9 aa     0.544556         2.55209        -1.56104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18077834     iterations=    11 aa     -1.43595         1.70673        -1.45425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13268593     iterations=    10 aa     0.226202       -0.882649E-01     2.26347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34700706     iterations=    12 aa    -0.322639       -0.928634         1.07449    
guidesymopt> BEST orientation guidesym value     -20.64956416     for aa      1.085607286        0.8165156640        -3.067673343     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9684587     RMS=    0.6041056655E-02
guidesymcheck> mean and sd:         0.4931048600        0.4066244774 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7154217036        1.7154217036       -3.8541686160
guidesymcheck> mean and sd:         0.4632192068        0.3471229609 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53675 E=    -120.646587546743     steps=   97 RMS= 0.67576E-02 Markov E=    -121.968458704993     t=     3243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53676 E=    -120.991827144652     steps=   73 RMS= 0.58725E-02 Markov E=    -121.968458704993     t=     3244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53677 E=    -120.622161550418     steps=   97 RMS= 0.78068E-02 Markov E=    -121.968458704993     t=     3244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53678 E=    -121.912415685743     steps=   58 RMS= 0.75294E-02 Markov E=    -121.968458704993     t=     3244.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53679 E=    -121.777992436299     steps=   68 RMS= 0.65772E-02 Markov E=    -121.968458704993     t=     3244.1
guidesymopt> initial guidesym value for identity orientation=    -20.30958813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37941063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92467917     iterations=     8 aa    -0.517888        0.656206       -0.180889    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68740051     iterations=     9 aa    -0.766777        0.878197        -2.35926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58678644     iterations=    11 aa     0.375914         2.34245       -0.858740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61034588     iterations=     8 aa     -2.31019        0.599572        -1.01861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35563930     iterations=     8 aa    -0.427982        0.874479         2.07095    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92467917     iterations=    13 aa      2.48016        0.314359        0.890376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19884648     iterations=     8 aa    -0.153649        -1.07173       -0.477251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35563930     iterations=     8 aa     0.941299       -0.102452        -1.93104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58678644     iterations=    13 aa     0.849687       -0.427449        0.827875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03512525     iterations=    17 aa     -1.36416         1.75860       -0.738887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61034588     iterations=    14 aa      1.06709       -0.135131        -1.50335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61034588     iterations=    11 aa      1.23478        -2.31632         1.34720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19877016     iterations=     8 aa     -1.71265        0.441017E-01    0.617057E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92467917     iterations=    13 aa     0.875137E-02    0.919409        -1.44905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60141049     iterations=     8 aa    -0.456688        -1.20818        -1.91248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68740051     iterations=    13 aa    -0.921435        0.763459E-01   -0.963915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23991340     iterations=    18 aa     -1.15275        0.419293       -0.921616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98320539     iterations=    10 aa    -0.302391        0.639940        -2.32824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35116260     iterations=     8 aa    -0.581599         1.78745         2.59911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10147336     iterations=    14 aa      1.92551       -0.156710        -1.99484    
guidesymopt> BEST orientation guidesym value     -20.92467917     for aa     0.8751367701E-02    0.9194088887        -1.449052826     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7779924     RMS=    0.6577216667E-02
guidesymcheck> mean and sd:         0.4638369147        0.3852268116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440131314        0.3424236453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53680 E=    -121.029444080210     steps=   64 RMS= 0.36199E-02 Markov E=    -121.777992436299     t=     3244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53681 E=    -120.204328675492     steps=   87 RMS= 0.67413E-02 Markov E=    -121.777992436299     t=     3244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53682 E=    -120.961364971239     steps=   64 RMS= 0.76026E-02 Markov E=    -121.777992436299     t=     3244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53683 E=    -121.778975350685     steps=   55 RMS= 0.66601E-02 Markov E=    -121.777992436299     t=     3244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53684 E=    -121.778486687286     steps=   58 RMS= 0.65080E-02 Markov E=    -121.778975350685     t=     3244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53685 E=    -120.697689949969     steps=   87 RMS= 0.67740E-02 Markov E=    -121.778486687286     t=     3244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53686 E=    -121.298492663589     steps=   82 RMS= 0.71482E-02 Markov E=    -121.778486687286     t=     3244.4
guidesymopt> initial guidesym value for identity orientation=    -19.96472591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48035076    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78520129     iterations=    10 aa     -1.45373         1.48703        0.708553E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25449950     iterations=     8 aa      2.08066         1.19896        -1.34111    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76211865     iterations=    13 aa      2.42025       -0.196734E-01    0.767249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09363904     iterations=    21 aa    -0.677245E-01     1.29942       -0.254678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58518798     iterations=    16 aa     -1.11956         2.21219         1.20232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12755342     iterations=     8 aa    -0.406940       -0.193820         2.15692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48035076     iterations=     8 aa     -1.31859        -1.85470        0.337363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25449950     iterations=     9 aa      1.67643         1.54441        -1.12814    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48035076     iterations=    10 aa     -2.36304        0.230304       -0.755885    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78520129     iterations=    15 aa    -0.484277         2.07802       -0.587057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09363904     iterations=    12 aa      1.23529        0.956935        -1.84933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76211865     iterations=    10 aa     0.384631        0.993643        -2.14885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88284127     iterations=     7 aa      1.96157        -1.84929       -0.594597    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78520129     iterations=    13 aa     0.775013       -0.729612        0.179860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76211865     iterations=     7 aa    -0.965345       -0.112019         1.66764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37636830     iterations=     9 aa      1.12041         2.74093       -0.188233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12052122     iterations=     8 aa     -1.54263        -1.85162         1.27904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58518798     iterations=    19 aa    -0.952578       -0.364398       -0.960903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55486975     iterations=    11 aa     0.348889        -1.32340         1.81095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12755342     iterations=     8 aa    -0.295526        0.217599        0.275042E-01
guidesymopt> BEST orientation guidesym value     -20.78520129     for aa     -1.453728764         1.487030939        0.7085527730E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2984927     RMS=    0.7148157197E-02
guidesymcheck> mean and sd:         0.4189441892        0.2983733276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4324268605        0.3271858444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4316741857        2.2226430778       -3.7277164238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53687 E=    -119.319796613424     steps=  120 RMS= 0.60728E-02 Markov E=    -121.298492663589     t=     3244.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53688 E=    -121.861313922514     steps=   59 RMS= 0.44647E-02 Markov E=    -121.298492663589     t=     3244.6
guidesymopt> initial guidesym value for identity orientation=    -20.05147956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50074163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13848289     iterations=     8 aa     0.687250        -1.64713        0.342027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56495410     iterations=     7 aa      1.92551        -1.67923        -1.68404    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60767475     iterations=    15 aa     -2.39111        0.201140       -0.784619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14856208     iterations=    10 aa     0.685033         1.06089         2.24836    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85216758     iterations=     7 aa    -0.404986        -1.17102        -1.81699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29006919     iterations=    12 aa    -0.396781       -0.189606E-01     1.25827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13848289     iterations=    19 aa    -0.785478        -1.67963       -0.849732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56495410     iterations=    13 aa      1.81853        0.836334       -0.451780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59276177     iterations=     7 aa    -0.371961       -0.900390         1.02996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82206490     iterations=    13 aa    -0.736567        0.432340        0.442502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59276177     iterations=     8 aa      2.28602        0.108975       -0.621770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25294453     iterations=     6 aa     -1.24042        0.323754        0.913333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26046673     iterations=    18 aa     -1.44683        0.619268       -0.369929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60767475     iterations=    12 aa    -0.948055        -2.10906        0.480189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38319194     iterations=    11 aa     -1.90252       -0.275041       -0.256900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82206490     iterations=    16 aa      2.22662       -0.719860        0.462067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14856208     iterations=    15 aa     0.993189        0.676102E-01    0.589423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32192463     iterations=     9 aa      1.75816         1.45880        -1.16731    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85216758     iterations=     8 aa      1.25596        0.733919         2.47548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38319194     iterations=     5 aa     0.948758        0.820357        0.657844    
guidesymopt> BEST orientation guidesym value     -20.85216758     for aa      1.255964000        0.7339191099         2.475477595     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8613139     RMS=    0.4464661571E-02
guidesymcheck> mean and sd:         0.4314828305        0.3317331708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4575801129        1.4575801129       -3.3601650703
guidesymcheck> mean and sd:         0.4230580770        0.3137866064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4296107763        1.5666235963       -3.4787828105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53689 E=    -121.550137916901     steps=   94 RMS= 0.79475E-02 Markov E=    -121.861313922514     t=     3244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53690 E=    -119.649826682230     steps=   82 RMS= 0.74677E-02 Markov E=    -121.861313922514     t=     3244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53691 E=    -121.861714352245     steps=   74 RMS= 0.73069E-02 Markov E=    -121.861313922514     t=     3244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53692 E=    -120.684723319972     steps=   68 RMS= 0.79214E-02 Markov E=    -121.861714352245     t=     3244.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53693 E=    -119.708359363941     steps=  113 RMS= 0.69872E-02 Markov E=    -121.861714352245     t=     3244.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53694 E=    -121.859658209710     steps=   73 RMS= 0.75889E-02 Markov E=    -121.861714352245     t=     3244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53695 E=    -121.859731121678     steps=   61 RMS= 0.69146E-02 Markov E=    -121.859658209710     t=     3244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53696 E=    -120.940876915190     steps=   80 RMS= 0.72578E-02 Markov E=    -121.859731121678     t=     3245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53697 E=    -121.860806308355     steps=   62 RMS= 0.50250E-02 Markov E=    -121.859731121678     t=     3245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53698 E=    -121.860655638307     steps=   54 RMS= 0.55740E-02 Markov E=    -121.860806308355     t=     3245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53699 E=    -120.448155870741     steps=   84 RMS= 0.79960E-02 Markov E=    -121.860655638307     t=     3245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53700 E=    -120.106662543642     steps=  123 RMS= 0.66215E-02 Markov E=    -121.860655638307     t=     3245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53701 E=    -121.859665487698     steps=   54 RMS= 0.77644E-02 Markov E=    -121.860655638307     t=     3245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53702 E=    -118.982661245695     steps=   99 RMS= 0.74160E-02 Markov E=    -121.859665487698     t=     3245.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53703 E=    -121.004209652474     steps=   79 RMS= 0.50208E-02 Markov E=    -121.859665487698     t=     3245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53704 E=    -120.761652583308     steps=   96 RMS= 0.65659E-02 Markov E=    -121.859665487698     t=     3245.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53705 E=    -121.634302586478     steps=   61 RMS= 0.76030E-02 Markov E=    -121.859665487698     t=     3245.4
guidesymopt> initial guidesym value for identity orientation=    -19.94848165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38084151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17370725     iterations=     8 aa    -0.434139       -0.658628        -2.63262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08737264     iterations=    15 aa     0.873588         1.26352       -0.671645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08546317     iterations=    13 aa     -1.53875         1.21414       -0.875284    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53372967     iterations=     9 aa     -1.19885         2.81728        -1.32003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98083188     iterations=     8 aa     -1.53545        0.794926        -1.07657    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96873944     iterations=    10 aa      1.25547        0.587624         2.33644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40450896     iterations=     8 aa      1.39338        -2.06855        -1.46911    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96873944     iterations=    16 aa     -1.00396         1.85035       -0.224476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40450896     iterations=    11 aa      1.02761         1.91748        0.875711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47672754     iterations=    18 aa     -1.16804       -0.247447         1.53649    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96873944     iterations=     8 aa    -0.582887         2.05424       -0.486453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39375764     iterations=    14 aa     -1.26645       -0.859427E-01    -1.21610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40450896     iterations=    12 aa    -0.144288E-01    -1.37360         2.11733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84001741     iterations=    10 aa      1.95718        -1.69491        0.784583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36817426     iterations=    10 aa    -0.424210         2.32077        0.902977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39375764     iterations=    17 aa     -1.34212        0.451766        -1.87492    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96873944     iterations=    12 aa     -1.58788         1.38033        0.206880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53372967     iterations=    12 aa     0.851409       -0.772224        -2.54228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26599349     iterations=    14 aa     -2.64285         1.38764        0.242992    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96873944     iterations=     7 aa     0.655260E-01    -1.10775        -1.12734    
guidesymopt> BEST orientation guidesym value     -20.96873944     for aa     -1.587877059         1.380325724        0.2068798627     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6343026     RMS=    0.7602984397E-02
guidesymcheck> mean and sd:         0.3977543360        0.3129705347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5764470006        1.5764470006       -3.7246252751
guidesymcheck> mean and sd:         0.4008191839        0.2940756167 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53706 E=    -119.831720619790     steps=  134 RMS= 0.76476E-02 Markov E=    -121.634302586478     t=     3245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53707 E=    -121.395227581198     steps=   83 RMS= 0.68360E-02 Markov E=    -121.634302586478     t=     3245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53708 E=    -120.207381394190     steps=   87 RMS= 0.74912E-02 Markov E=    -121.634302586478     t=     3245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53709 E=    -120.737701128951     steps=   70 RMS= 0.53915E-02 Markov E=    -121.634302586478     t=     3245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53710 E=    -121.860236003758     steps=   78 RMS= 0.67108E-02 Markov E=    -121.634302586478     t=     3245.7
guidesymopt> initial guidesym value for identity orientation=    -19.92628929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77543304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38020094     iterations=    18 aa      1.27699        0.426532        -3.99951    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77543304     iterations=     9 aa     -1.46164        -2.28548        -1.26568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50443543     iterations=     9 aa     0.736785         1.92065        0.489534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57411937     iterations=    13 aa     -1.43697         2.59043        -1.28632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50443543     iterations=     9 aa     0.511103         2.01833        0.634439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30993241     iterations=     9 aa      2.33817        0.336491       -0.800175    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89536728     iterations=    10 aa      1.42784         2.02961        -1.38914    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02819678     iterations=     7 aa     0.730403         1.58240       -0.453874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30993241     iterations=    18 aa      1.36583         1.76294        0.627871E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57411937     iterations=    14 aa     0.709158        0.420831       -0.152545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77543304     iterations=    22 aa    -0.878861        0.254561        0.858633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38020094     iterations=    12 aa     -1.31677        -2.59897       -0.809980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31734671     iterations=    12 aa     -1.50047       -0.748620        0.990471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39320160     iterations=     8 aa      1.03554        0.669944        0.413228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31734671     iterations=     7 aa     0.749650         1.88375         2.01551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50443543     iterations=    13 aa     -1.84401         1.87357         1.64624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93537664     iterations=     4 aa     -1.32123         1.56592        -1.14085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38020094     iterations=    11 aa    -0.305239        0.473780       -0.610036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86205178     iterations=     9 aa     -2.30317        0.344388E-01    0.468449E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11474757     iterations=    13 aa     -1.84869        -1.00549        -1.40853    
guidesymopt> BEST orientation guidesym value     -20.89536728     for aa      1.427835801         2.029612282        -1.389140460     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8602360     RMS=    0.6710803598E-02
guidesymcheck> mean and sd:         0.4067477762        0.3330721068 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.4233069909        1.4233069909       -3.5557502840
      35        1.4737680963        1.4737680963       -3.6918502187
guidesymcheck> suggest replacing atom       35 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53711 E=     -120.1461152197 steps=   60 RMS= 0.55232E-02                               t=     3245.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53712 E=     -121.6007148848 steps=   80 RMS= 0.78850E-02                               t=     3245.8
guidesymcheck> mean and sd:         0.4281455656        0.3358144171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5421085400        3.0158766363       -3.5563290529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53713 E=    -120.926355558791     steps=  162 RMS= 0.68476E-02 Markov E=    -121.860236003758     t=     3245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53714 E=    -121.040120949091     steps=   79 RMS= 0.79428E-02 Markov E=    -121.860236003758     t=     3245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53715 E=    -121.859679156812     steps=   79 RMS= 0.73504E-02 Markov E=    -121.860236003758     t=     3245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53716 E=    -121.171139561081     steps=   77 RMS= 0.53856E-02 Markov E=    -121.859679156812     t=     3246.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53717 E=    -121.134676607142     steps=  140 RMS= 0.76807E-02 Markov E=    -121.859679156812     t=     3246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53718 E=    -120.017047876356     steps=   64 RMS= 0.78957E-02 Markov E=    -121.859679156812     t=     3246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53719 E=    -120.108139082083     steps=   90 RMS= 0.63518E-02 Markov E=    -121.859679156812     t=     3246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53720 E=    -120.445505975481     steps=  112 RMS= 0.74758E-02 Markov E=    -121.859679156812     t=     3246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53721 E=    -121.478083998662     steps=   54 RMS= 0.63821E-02 Markov E=    -121.859679156812     t=     3246.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53722 E=    -121.860757751171     steps=   71 RMS= 0.66662E-02 Markov E=    -121.859679156812     t=     3246.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53723 E=    -121.119245299931     steps=   78 RMS= 0.53233E-02 Markov E=    -121.860757751171     t=     3246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53724 E=    -121.326958537740     steps=  143 RMS= 0.64990E-02 Markov E=    -121.860757751171     t=     3246.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53725 E=    -120.290693586236     steps=   79 RMS= 0.68233E-02 Markov E=    -121.860757751171     t=     3246.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53726 E=    -119.680852751253     steps=  103 RMS= 0.76956E-02 Markov E=    -121.860757751171     t=     3246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53727 E=    -121.246119808586     steps=   51 RMS= 0.53526E-02 Markov E=    -121.860757751171     t=     3246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53728 E=    -121.860319519385     steps=   53 RMS= 0.57102E-02 Markov E=    -121.860757751171     t=     3246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53729 E=    -120.698978755679     steps=   73 RMS= 0.71276E-02 Markov E=    -121.860319519385     t=     3246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53730 E=    -121.042672808322     steps=   84 RMS= 0.73818E-02 Markov E=    -121.860319519385     t=     3246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53731 E=    -120.228947460206     steps=   89 RMS= 0.76048E-02 Markov E=    -121.860319519385     t=     3246.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53732 E=    -121.636693336686     steps=   73 RMS= 0.77700E-02 Markov E=    -121.860319519385     t=     3246.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53733 E=    -121.084391795650     steps=   98 RMS= 0.67811E-02 Markov E=    -121.860319519385     t=     3246.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53734 E=    -120.124216238831     steps=   83 RMS= 0.71635E-02 Markov E=    -121.860319519385     t=     3246.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53735 E=    -121.710969044656     steps=   68 RMS= 0.65106E-02 Markov E=    -121.860319519385     t=     3246.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53736 E=    -121.859755912478     steps=   74 RMS= 0.78515E-02 Markov E=    -121.860319519385     t=     3247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53737 E=    -120.985039567249     steps=   70 RMS= 0.65875E-02 Markov E=    -121.859755912478     t=     3247.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53738 E=    -121.860666888934     steps=   53 RMS= 0.64551E-02 Markov E=    -121.859755912478     t=     3247.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53739 E=    -119.636370795421     steps=  154 RMS= 0.66762E-02 Markov E=    -121.860666888934     t=     3247.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53740 E=    -121.202098346846     steps=   86 RMS= 0.68972E-02 Markov E=    -121.860666888934     t=     3247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53741 E=    -121.859374487569     steps=   89 RMS= 0.76187E-02 Markov E=    -121.860666888934     t=     3247.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53742 E=    -121.382763835816     steps=   57 RMS= 0.75696E-02 Markov E=    -121.859374487569     t=     3247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53743 E=    -121.859266760094     steps=   65 RMS= 0.78984E-02 Markov E=    -121.859374487569     t=     3247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53744 E=    -120.991138812413     steps=  122 RMS= 0.63941E-02 Markov E=    -121.859266760094     t=     3247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53745 E=    -121.859762980832     steps=   78 RMS= 0.76749E-02 Markov E=    -121.859266760094     t=     3247.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53746 E=    -120.085264492802     steps=   96 RMS= 0.61150E-02 Markov E=    -121.859762980832     t=     3247.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53747 E=    -120.687929666871     steps=   85 RMS= 0.75501E-02 Markov E=    -121.859762980832     t=     3247.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53748 E=    -121.710482149726     steps=   48 RMS= 0.76033E-02 Markov E=    -121.859762980832     t=     3247.6
guidesymopt> initial guidesym value for identity orientation=    -19.93573773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57237863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55315284     iterations=    14 aa      2.17037        0.183706       -0.880218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01264740     iterations=     8 aa    -0.644102       -0.334259        -2.64323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91557257     iterations=     7 aa      1.12246       -0.199741         1.29923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36967073     iterations=     8 aa     -1.12593       -0.614845         2.55540    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44248020     iterations=    14 aa      2.40580        0.618904E-01    0.757318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57237863     iterations=    11 aa      1.00572       -0.505105        -2.07607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57237863     iterations=    14 aa     0.999722       -0.111714        -1.43955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46369315     iterations=    13 aa    -0.967312       -0.295933       -0.134215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57237863     iterations=    13 aa     0.980885       -0.674872        -2.31616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13928171     iterations=    12 aa     0.283755         1.42166        0.210507    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91557257     iterations=     8 aa      1.26925        0.592370         2.34822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12942270     iterations=    11 aa     0.635295       -0.226089E-01     1.42298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51829156     iterations=    17 aa      1.24250       -0.194568       -0.882667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36967073     iterations=    11 aa      2.28074         1.57923         1.37355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01264740     iterations=    11 aa     -2.83661        -1.28246        0.826505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41886240     iterations=     7 aa     0.848997         1.83633         1.92507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92823447     iterations=     7 aa      1.84987       -0.778157         1.34688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51829156     iterations=    17 aa     -1.92133       -0.278946       -0.276233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25085574     iterations=    10 aa      2.07338        -1.23979        0.598624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32272462     iterations=    15 aa    -0.834575         2.90575        -1.21623    
guidesymopt> BEST orientation guidesym value     -20.91557257     for aa      1.122460541       -0.1997411731         1.299230283     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7104821     RMS=    0.7603264276E-02
guidesymcheck> mean and sd:         0.4403974374        0.3987509415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.4201623167        2.4201623167       -3.7139766815
guidesymcheck> mean and sd:         0.4145945689        0.3288855289 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5026426479        3.9228049646       -3.7139766815
      35        1.6046287435        3.2092574869       -3.6725756653
guidesymcheck> suggest replacing atom       35 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53749 E=     -119.7500779843 steps=   56 RMS= 0.77077E-02                               t=     3247.6
guidesymcheck> suggest replacing atom       24 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53750 E=     -121.6414093604 steps=   64 RMS= 0.70570E-02                               t=     3247.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53751 E=    -121.860187695021     steps=   69 RMS= 0.58925E-02 Markov E=    -121.710482149726     t=     3247.7
guidesymopt> initial guidesym value for identity orientation=    -19.99866574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65354149    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81764586     iterations=    16 aa      2.41459        0.543736        0.934382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06532794     iterations=    11 aa      1.72982        0.704593        -2.09579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81764586     iterations=    12 aa    -0.802609        0.366121        0.559941    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89109560     iterations=    15 aa     0.326244         2.21846       -0.942402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65354149     iterations=    14 aa     -2.25941       -0.549928       -0.419291    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89109560     iterations=    12 aa      1.23023         1.05657         2.78630    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89109560     iterations=    10 aa      2.92973        0.918433        -1.67164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65354149     iterations=    12 aa     0.934978       -0.456050        -2.04174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39410340     iterations=     7 aa     -1.91884       -0.224082       -0.301704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08441039     iterations=    10 aa    -0.169445         2.57999       -0.185019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65354149     iterations=    22 aa     -2.27605         1.22042        -1.06552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40694182     iterations=    11 aa     -1.03743        -1.58938         1.74800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65354149     iterations=    10 aa     0.937644       -0.425281        -1.99122    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10750782     iterations=     7 aa    -0.622796        -1.72720       -0.435972    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89109560     iterations=    12 aa     0.536809       -0.909246       -0.233102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81764586     iterations=    21 aa    -0.985520       -0.443412         2.12351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06532794     iterations=     8 aa     -1.94000       -0.653828E-01     2.21385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40076207     iterations=    16 aa    -0.401689        0.335442       -0.859929E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65354149     iterations=     9 aa    -0.179334         1.02335         2.03558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03426932     iterations=    11 aa     -1.15108        -2.70892        0.152936    
guidesymopt> BEST orientation guidesym value     -20.89109560     for aa     0.3262435831         2.218461341       -0.9424022242     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8601877     RMS=    0.5892530003E-02
guidesymcheck> mean and sd:         0.4073215847        0.3396633230 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.4674818693        1.4674818693       -3.7460625638
      35        1.5531423775        1.5531423775       -3.6941615071
guidesymcheck> suggest replacing atom       35 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53752 E=     -120.6611102132 steps=  105 RMS= 0.67378E-02                               t=     3247.8
guidesymcheck> suggest replacing atom        1 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53753 E=     -121.1265403679 steps=   90 RMS= 0.79680E-02                               t=     3247.9
guidesymcheck> mean and sd:         0.4229584557        0.3308236831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5531423775        3.1062847550       -3.3783241261
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53754 E=    -121.126800836579     steps=   68 RMS= 0.66920E-02 Markov E=    -121.860187695021     t=     3247.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53755 E=    -121.860464663150     steps=   69 RMS= 0.58304E-02 Markov E=    -121.860187695021     t=     3247.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53756 E=    -120.150808607118     steps=   83 RMS= 0.65220E-02 Markov E=    -121.860464663150     t=     3248.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53757 E=    -121.860911305840     steps=   94 RMS= 0.38400E-02 Markov E=    -121.860464663150     t=     3248.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53758 E=    -121.752119850343     steps=   83 RMS= 0.64038E-02 Markov E=    -121.860911305840     t=     3248.1
guidesymopt> initial guidesym value for identity orientation=    -20.11851232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67859137    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79990848     iterations=    14 aa      2.35480       -0.115216        0.697435    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67859137     iterations=    12 aa     0.330162        0.844290         1.04779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43098742     iterations=     8 aa      2.50842         1.38334        0.703952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67859137     iterations=    16 aa     0.653065        0.564136        0.140509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30311727     iterations=    20 aa    -0.762044E-02   -0.248155        -1.44422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14526139     iterations=    21 aa    -0.195327         1.45385        0.726302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35887900     iterations=    10 aa      2.77870         1.07449        0.254540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57952346     iterations=    22 aa      1.69682         1.07697       -0.298198    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97693186     iterations=    11 aa    -0.241950         2.12501       -0.635882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67859137     iterations=     8 aa    -0.937931        -2.14298        0.535309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46845166     iterations=     9 aa     0.257002         2.11816        -2.17307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35887900     iterations=    20 aa     0.552760E-01    0.299121        -2.54564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06784445     iterations=    14 aa     -1.45118         1.51859       -0.498135    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46845166     iterations=     8 aa     -1.14468        -1.42117         1.64354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38868138     iterations=     9 aa      1.96020         2.42117        0.563867    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97693186     iterations=    14 aa      1.23403        0.404280E-01     1.71528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67859137     iterations=    11 aa    -0.622020         1.06752         2.66991    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97693186     iterations=    13 aa     0.469070       -0.965237       -0.339988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67859137     iterations=    17 aa     -1.15441        -2.00855        0.426357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35887900     iterations=     9 aa    -0.241283       -0.541399E-01     1.38222    
guidesymopt> BEST orientation guidesym value     -20.97693186     for aa    -0.2419502347         2.125014606       -0.6358823062     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7521199     RMS=    0.6403829235E-02
guidesymcheck> mean and sd:         0.4060179357        0.3423370711 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.5140861303        1.5140861303       -3.7579128200
      35        1.6157434778        1.6157434778       -3.5160958464
guidesymcheck> suggest replacing atom       35 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53759 E=     -120.3946223227 steps=   66 RMS= 0.65282E-02                               t=     3248.2
guidesymcheck> suggest replacing atom        1 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53760 E=     -120.4754902989 steps=   71 RMS= 0.76885E-02                               t=     3248.2
guidesymcheck> mean and sd:         0.4250008652        0.3532597417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6084407511        3.2241842289       -3.1352393251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53761 E=    -119.977582877423     steps=   71 RMS= 0.72360E-02 Markov E=    -121.752119850343     t=     3248.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53762 E=    -119.705192595054     steps=   90 RMS= 0.64224E-02 Markov E=    -121.752119850343     t=     3248.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53763 E=    -119.912301973159     steps=  129 RMS= 0.66068E-02 Markov E=    -121.752119850343     t=     3248.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53764 E=    -121.751578817049     steps=   65 RMS= 0.65290E-02 Markov E=    -121.752119850343     t=     3248.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53765 E=    -120.395611318988     steps=   92 RMS= 0.71609E-02 Markov E=    -121.751578817049     t=     3248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53766 E=    -120.746032268966     steps=   80 RMS= 0.71650E-02 Markov E=    -121.751578817049     t=     3248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53767 E=    -120.831254886984     steps=   95 RMS= 0.60694E-02 Markov E=    -121.751578817049     t=     3248.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53768 E=    -119.558363391872     steps=  128 RMS= 0.63990E-02 Markov E=    -121.751578817049     t=     3248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53769 E=    -120.032530167709     steps=  112 RMS= 0.76821E-02 Markov E=    -121.751578817049     t=     3248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53770 E=    -121.152856733396     steps=   90 RMS= 0.67575E-02 Markov E=    -121.751578817049     t=     3248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53771 E=    -121.751949200049     steps=   55 RMS= 0.58227E-02 Markov E=    -121.751578817049     t=     3248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53772 E=    -120.906469451325     steps=   64 RMS= 0.66279E-02 Markov E=    -121.751949200049     t=     3248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53773 E=    -119.771158110519     steps=  148 RMS= 0.62588E-02 Markov E=    -121.751949200049     t=     3248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53774 E=    -120.990848226681     steps=   58 RMS= 0.78054E-02 Markov E=    -121.751949200049     t=     3249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53775 E=    -120.429736003179     steps=  112 RMS= 0.72557E-02 Markov E=    -121.751949200049     t=     3249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53776 E=    -120.478569101357     steps=   78 RMS= 0.71341E-02 Markov E=    -121.751949200049     t=     3249.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53777 E=    -121.752114473953     steps=   53 RMS= 0.56800E-02 Markov E=    -121.751949200049     t=     3249.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53778 E=    -120.254825258174     steps=   71 RMS= 0.77582E-02 Markov E=    -121.752114473953     t=     3249.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53779 E=    -119.230449958825     steps=   87 RMS= 0.73817E-02 Markov E=    -121.752114473953     t=     3249.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53780 E=    -120.666961260149     steps=   81 RMS= 0.62742E-02 Markov E=    -121.752114473953     t=     3249.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53781 E=    -121.168775198410     steps=   60 RMS= 0.65513E-02 Markov E=    -121.752114473953     t=     3249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53782 E=    -121.751931450757     steps=   83 RMS= 0.67780E-02 Markov E=    -121.752114473953     t=     3249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53783 E=    -120.303357274284     steps=   91 RMS= 0.69007E-02 Markov E=    -121.751931450757     t=     3249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53784 E=    -121.198663212316     steps=  109 RMS= 0.76080E-02 Markov E=    -121.751931450757     t=     3249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53785 E=    -121.335128469393     steps=   68 RMS= 0.62269E-02 Markov E=    -121.751931450757     t=     3249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53786 E=    -121.226580789634     steps=   76 RMS= 0.74032E-02 Markov E=    -121.751931450757     t=     3249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53787 E=    -120.359105910842     steps=   73 RMS= 0.66488E-02 Markov E=    -121.751931450757     t=     3249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53788 E=    -120.923420914961     steps=   73 RMS= 0.78080E-02 Markov E=    -121.751931450757     t=     3249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53789 E=    -121.399804853981     steps=   75 RMS= 0.61973E-02 Markov E=    -121.751931450757     t=     3249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53790 E=    -121.669774200721     steps=   90 RMS= 0.73321E-02 Markov E=    -121.751931450757     t=     3249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53791 E=    -121.752186578719     steps=   78 RMS= 0.54529E-02 Markov E=    -121.751931450757     t=     3249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53792 E=    -120.136072687906     steps=   75 RMS= 0.66574E-02 Markov E=    -121.752186578719     t=     3249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53793 E=    -121.752159832658     steps=   62 RMS= 0.53411E-02 Markov E=    -121.752186578719     t=     3249.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53794 E=    -121.439885371711     steps=   56 RMS= 0.62186E-02 Markov E=    -121.752159832658     t=     3249.9
guidesymopt> initial guidesym value for identity orientation=    -20.17010711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68341933    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81766933     iterations=    12 aa     -1.48407        -2.28447        -1.30871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27995707     iterations=     8 aa     0.262749        0.147236        0.281574E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45384841     iterations=     9 aa    -0.129604        0.187472        -1.02955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68341933     iterations=     9 aa     0.721801        0.490975       -0.130473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72075199     iterations=    11 aa    -0.676196        -2.32980        -1.32201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20472575     iterations=     8 aa     0.368490        -1.73650        0.783925    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10277382     iterations=    14 aa     0.463773         2.47881        -1.48875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02284634     iterations=     7 aa     -2.23861       -0.821044        0.719762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68341933     iterations=    11 aa    -0.214751         1.04397         2.04486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20001898     iterations=    13 aa      2.05131       -0.431473         1.64658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20001898     iterations=    13 aa     0.644940        -1.62646        0.308660    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81766933     iterations=    10 aa      2.21777       -0.558959        0.498681    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01767866     iterations=    11 aa    -0.387704E-01    -1.13707        -1.20654    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01767866     iterations=    12 aa      1.29643        0.452755         2.23616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56459211     iterations=    13 aa      1.97596        0.545410       -0.149794    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01767866     iterations=    11 aa      1.20740       -0.293381E-01     1.62512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68341933     iterations=    13 aa     0.283432E-01    -2.45812        0.908282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51676109     iterations=     7 aa     -1.46914        0.513892       -0.235406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42535664     iterations=     9 aa    -0.584039       -0.708701E-01     1.53055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20001898     iterations=    14 aa      1.59633        -1.03386         1.18350    
guidesymopt> BEST orientation guidesym value     -21.01767866     for aa    -0.3877037300E-01    -1.137070880        -1.206538732     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4398854     RMS=    0.6218623184E-02
guidesymcheck> mean and sd:         0.4264632377        0.3505949819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6568817796        1.6568817796       -3.5543641415
guidesymcheck> mean and sd:         0.4056212467        0.3338435713 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.4181585185        2.5073725648       -3.7185025559
      35        1.5687419080        3.2256236876       -3.5543641415
guidesymcheck> suggest replacing atom       35 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53795 E=     -119.5238502155 steps=   50 RMS= 0.77829E-02                               t=     3249.9
guidesymcheck> suggest replacing atom        1 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53796 E=     -120.7473988700 steps=   60 RMS= 0.64990E-02                               t=     3250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53797 E=    -120.647088441854     steps=  100 RMS= 0.68557E-02 Markov E=    -121.439885371711     t=     3250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53798 E=    -120.114889836492     steps=  111 RMS= 0.59582E-02 Markov E=    -121.439885371711     t=     3250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53799 E=    -121.440002666604     steps=   56 RMS= 0.56376E-02 Markov E=    -121.439885371711     t=     3250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53800 E=    -120.412630281978     steps=  122 RMS= 0.48265E-02 Markov E=    -121.440002666604     t=     3250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53801 E=    -121.439854016801     steps=   70 RMS= 0.75759E-02 Markov E=    -121.440002666604     t=     3250.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53802 E=    -121.440322053135     steps=   76 RMS= 0.51453E-02 Markov E=    -121.439854016801     t=     3250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53803 E=    -120.860407744484     steps=   88 RMS= 0.50830E-02 Markov E=    -121.440322053135     t=     3250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53804 E=    -121.440266941895     steps=   54 RMS= 0.54544E-02 Markov E=    -121.440322053135     t=     3250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53805 E=    -119.528518862715     steps=  126 RMS= 0.78467E-02 Markov E=    -121.440266941895     t=     3250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53806 E=    -121.670605745398     steps=  107 RMS= 0.63206E-02 Markov E=    -121.440266941895     t=     3250.5
guidesymopt> initial guidesym value for identity orientation=    -20.16406693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79586949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27308328     iterations=     8 aa    -0.171224         1.31310        0.450564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34517762     iterations=    11 aa     -1.63246        0.917261         2.13752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41745899     iterations=     7 aa     -2.48090         1.54256        0.102434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28874830     iterations=    13 aa     0.706276        0.389947       -0.855208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12419112     iterations=    12 aa    -0.889501        -1.18693       -0.902595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76488307     iterations=     8 aa    -0.302115E-01    -1.11412         1.34476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76488307     iterations=    11 aa    -0.818097       -0.618832       -0.278818    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79586949     iterations=    12 aa     0.868559        0.231267       -0.710083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27357858     iterations=     8 aa     -1.03573         2.33636        0.646624E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10219398     iterations=    14 aa     -1.42115         1.39694         1.53204    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60282765     iterations=    10 aa      2.07874         2.03030         1.29634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44669886     iterations=    10 aa    -0.978111         1.35480        -1.17451    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79586949     iterations=    16 aa    -0.701531        -2.24376        0.648282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12419112     iterations=     9 aa      2.11247        0.386100        -1.77765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76488307     iterations=    15 aa      2.26407        -1.02070        -1.30973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27308328     iterations=    16 aa     -2.25210       -0.281995        -1.68624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56609194     iterations=     6 aa     -2.59527        -1.27849        -1.15189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16462309     iterations=    11 aa     -1.12990        -1.01690        -2.54953    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16462309     iterations=    11 aa     -1.59202         1.34437        0.290832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79586949     iterations=    13 aa     -2.33982        0.824223       -0.967460    
guidesymopt> BEST orientation guidesym value     -21.16462309     for aa     -1.592021885         1.344374539        0.2908319661     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6706057     RMS=    0.6320590083E-02
guidesymcheck> mean and sd:         0.4003040984        0.3301192244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5344492576        1.5344492576       -3.5411497276
guidesymcheck> mean and sd:         0.4004368574        0.3318355429 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5654354204        3.0998846780       -3.5411497276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53807 E=    -121.118943148551     steps=   97 RMS= 0.72990E-02 Markov E=    -121.670605745398     t=     3250.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53808 E=    -121.751302115324     steps=   83 RMS= 0.76932E-02 Markov E=    -121.670605745398     t=     3250.6
guidesymopt> initial guidesym value for identity orientation=    -20.08251436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67577139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49096517     iterations=     9 aa    -0.437618        0.953536       -0.864405    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08909691     iterations=    17 aa     -2.31328       -0.197972         1.17743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55334545     iterations=     7 aa      1.69422        -1.46793        0.897144E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67577139     iterations=    25 aa     -2.37936        0.494265E-02   -0.593431    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08909691     iterations=    10 aa     0.498476       -0.953347       -0.272962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08469695     iterations=    10 aa     0.943603        -1.21729         1.28383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08841546     iterations=     8 aa     0.723338         1.21620        0.205044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28105577     iterations=    10 aa      2.82432       -0.824369        0.625049E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40994662     iterations=    12 aa     0.264639        0.669044        -2.41476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62481607     iterations=    21 aa     -1.10451       -0.138853        -1.20666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62481607     iterations=    10 aa     0.611554        -1.18812         2.22125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62481607     iterations=     6 aa      1.04857         1.84102        0.311227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08417930     iterations=     7 aa     -1.73248        0.592875E-01     2.30632    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21675871     iterations=    19 aa     0.746274         1.31904       -0.382038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33618656     iterations=     7 aa      1.13382       -0.800938        -1.58346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28105577     iterations=     8 aa    -0.188397       -0.201005         2.61152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33618656     iterations=     8 aa      1.10085       -0.888805        -1.68904    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08909691     iterations=     9 aa      1.73160         1.86744        -1.48558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40994662     iterations=     9 aa    -0.572058        0.872178E-01     1.06883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08469695     iterations=     9 aa    -0.767776        -1.22605       -0.713151    
guidesymopt> BEST orientation guidesym value     -21.08909691     for aa     0.4984759722       -0.9533471653       -0.2729623073     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7513021     RMS=    0.7693156418E-02
guidesymcheck> mean and sd:         0.4059631529        0.3291253989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5245749367        1.5245749367       -3.5167576139
guidesymcheck> mean and sd:         0.4026088505        0.3261688265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5706192129        3.0951941496       -3.5167576139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53809 E=    -121.668708391978     steps=  111 RMS= 0.75576E-02 Markov E=    -121.751302115324     t=     3250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53810 E=    -121.751488152585     steps=  115 RMS= 0.64817E-02 Markov E=    -121.751302115324     t=     3250.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53811 E=    -118.640767435326     steps=  121 RMS= 0.77074E-02 Markov E=    -121.751488152585     t=     3250.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53812 E=    -121.669172623813     steps=   65 RMS= 0.69772E-02 Markov E=    -121.751488152585     t=     3250.9
guidesymopt> initial guidesym value for identity orientation=    -20.09617670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70954862    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70954862     iterations=    17 aa     0.862021        0.358224       -0.515200    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16288782     iterations=    10 aa    -0.297703        -1.17287        -1.57170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47682738     iterations=    10 aa    -0.516232        0.193522        0.711228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69838340     iterations=     8 aa    -0.553149       -0.869988        0.371083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29315454     iterations=    13 aa     0.252378       -0.543447       -0.660455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70954862     iterations=     9 aa     -2.01158         1.77303        -1.31149    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16288782     iterations=    17 aa      1.28006         1.04100         2.77476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12569631     iterations=     7 aa     -2.09638       -0.220165        0.662306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55028242     iterations=    15 aa    -0.892272        0.256993        0.878639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16195336     iterations=    12 aa    -0.993380        0.928478       -0.991744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21423582     iterations=    10 aa      2.55913        -1.62488        0.538299E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35170936     iterations=     7 aa     0.719580        -1.66258        -1.46228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61844601     iterations=    10 aa    -0.797925         2.32612        0.987584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35943952     iterations=     8 aa    -0.141453         2.94278       -0.206426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69838340     iterations=    12 aa     -1.09507       -0.127014        -1.24089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35943952     iterations=    11 aa     -2.30753         1.77678        0.778733E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46910189     iterations=     9 aa     0.723100        -2.64413        -1.73412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46910189     iterations=     7 aa     -1.10135        0.660589        -1.58616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46910189     iterations=     9 aa      2.04472       -0.721891E-01   -0.503347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47682738     iterations=    12 aa    -0.592433       -0.171976E-01     1.46507    
guidesymopt> BEST orientation guidesym value     -21.16288782     for aa    -0.2977026235        -1.172871550        -1.571699726     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6691726     RMS=    0.6977176575E-02
guidesymcheck> mean and sd:         0.4014334133        0.3322636340 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5564557634        1.5564557634       -3.5420215354
guidesymcheck> mean and sd:         0.4025251038        0.3321964146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5405506141        3.0970063775       -3.5420215354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53813 E=    -120.289676885799     steps=  162 RMS= 0.60914E-02 Markov E=    -121.669172623813     t=     3251.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53814 E=    -120.937695026241     steps=   85 RMS= 0.78401E-02 Markov E=    -121.669172623813     t=     3251.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53815 E=    -120.261519601446     steps=   89 RMS= 0.78550E-02 Markov E=    -121.669172623813     t=     3251.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53816 E=    -120.163532592491     steps=  187 RMS= 0.79386E-02 Markov E=    -121.669172623813     t=     3251.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53817 E=    -119.986904646255     steps=   96 RMS= 0.77094E-02 Markov E=    -121.669172623813     t=     3251.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53818 E=    -120.176087307273     steps=   66 RMS= 0.55903E-02 Markov E=    -121.669172623813     t=     3251.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53819 E=    -121.859388203228     steps=   77 RMS= 0.76483E-02 Markov E=    -121.669172623813     t=     3251.4
guidesymopt> initial guidesym value for identity orientation=    -19.94515864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38162890    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92461847     iterations=    14 aa     0.463342         2.21967        -1.00712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38162890     iterations=    14 aa      1.55947        -1.63635       -0.661863E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99581989     iterations=    15 aa     -1.98404        0.507704        -1.61885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32826520     iterations=     8 aa      1.43391       -0.592968       -0.330704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25360776     iterations=    14 aa    -0.191082        0.565923        -1.06209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46690563     iterations=     9 aa     0.900562       -0.109941        -1.33690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19908641     iterations=    14 aa      2.22258       -0.767063       -0.454160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46690563     iterations=     9 aa     -1.24875         2.72506        -1.31371    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92461847     iterations=     9 aa     0.459038       -0.956322       -0.391426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25448506     iterations=     7 aa      1.42991        -1.32707         1.27933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21856240     iterations=    14 aa    -0.131564E-01   -0.250073        -1.18105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25448506     iterations=     7 aa    -0.891096         1.20292         1.19082    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92461847     iterations=    19 aa     0.469414         2.21954        -1.00986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25448506     iterations=    12 aa     0.397250         1.33823       -0.338462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46690563     iterations=    15 aa     0.845286        0.152582       -0.776876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45252895     iterations=    10 aa    -0.988206       -0.518970       -0.590516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46690563     iterations=    25 aa    -0.868565         2.99887        -1.32042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74745624     iterations=    10 aa     0.588444       -0.931293E-01    0.130935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38162890     iterations=    16 aa     0.118702         1.01069        -1.74150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44872987     iterations=    14 aa     -1.15860        0.208501        -1.54919    
guidesymopt> BEST orientation guidesym value     -20.92461847     for aa     0.4633415302         2.219667625        -1.007121647     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8593882     RMS=    0.7648274409E-02
guidesymcheck> mean and sd:         0.4135417473        0.3391939158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6381454452        1.6381454452       -3.6946140326
guidesymcheck> mean and sd:         0.4170879919        0.3353430015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7167669113        3.3549123566       -3.6946140326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53820 E=    -121.093150857600     steps=   78 RMS= 0.63109E-02 Markov E=    -121.859388203228     t=     3251.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53821 E=    -120.806466650113     steps=   97 RMS= 0.79938E-02 Markov E=    -121.859388203228     t=     3251.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53822 E=    -121.860613626797     steps=   57 RMS= 0.66905E-02 Markov E=    -121.859388203228     t=     3251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53823 E=    -121.862045286153     steps=   60 RMS= 0.48247E-02 Markov E=    -121.860613626797     t=     3251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53824 E=    -121.861154896251     steps=   58 RMS= 0.57607E-02 Markov E=    -121.862045286153     t=     3251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53825 E=    -121.302375472935     steps=   64 RMS= 0.75101E-02 Markov E=    -121.861154896251     t=     3251.7
guidesymopt> initial guidesym value for identity orientation=    -19.94446606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33455608    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33455608     iterations=    24 aa     -2.62966        -1.48724        -1.34184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32844470     iterations=     9 aa    -0.771938         2.45400         1.01895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10428188     iterations=    10 aa     -1.39347       -0.799287        -1.55814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30817888     iterations=     7 aa    -0.175532         1.61906         2.31577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97100865     iterations=    12 aa     -1.03780         1.88258        -1.33386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23340202     iterations=    11 aa     0.108499        -1.35942       -0.668146    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90461184     iterations=     9 aa     0.139542        -1.00999        -1.00592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33455608     iterations=    19 aa    -0.964345       -0.922935         2.94197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38915582     iterations=     8 aa      1.06079       -0.470509        -1.97448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31308446     iterations=    20 aa      2.22489       -0.784637        -1.34602    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90461184     iterations=    21 aa     -1.88858         1.12189        0.396914    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90461184     iterations=     9 aa     0.418637       -0.887958       -0.451104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32844470     iterations=    11 aa    -0.514116       -0.664910        0.249361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98090149     iterations=     8 aa     -1.48567        -2.03015         1.26135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43952978     iterations=     9 aa     -2.38139        0.686904       -0.822615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33455608     iterations=     7 aa     0.582416        -2.26389       -0.472934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43952978     iterations=     9 aa     0.887037       -0.106606        -1.31091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30817888     iterations=     8 aa      1.22236       -0.344166       -0.994462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33455608     iterations=    15 aa    -0.103763        -2.41568       -0.752902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32844470     iterations=     7 aa      2.39699        0.223136       -0.680319    
guidesymopt> BEST orientation guidesym value     -20.90461184     for aa     -1.888577567         1.121889905        0.3969142059     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3023755     RMS=    0.7510104565E-02
guidesymcheck> mean and sd:         0.3954498893        0.2539432408 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4183486502        0.2965478204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3254608248        2.1299224140       -3.3649524698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53826 E=    -119.606566429206     steps=  117 RMS= 0.48020E-02 Markov E=    -121.302375472935     t=     3251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53827 E=    -120.684366276203     steps=   74 RMS= 0.73846E-02 Markov E=    -121.302375472935     t=     3251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53828 E=    -120.697110440987     steps=   79 RMS= 0.70651E-02 Markov E=    -121.302375472935     t=     3251.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53829 E=    -120.333056137957     steps=  102 RMS= 0.71210E-02 Markov E=    -121.302375472935     t=     3251.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53830 E=    -120.063833525095     steps=   91 RMS= 0.69149E-02 Markov E=    -121.302375472935     t=     3252.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53831 E=    -119.057816701781     steps=  127 RMS= 0.78089E-02 Markov E=    -121.302375472935     t=     3252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53832 E=    -120.963047023006     steps=   76 RMS= 0.59119E-02 Markov E=    -121.302375472935     t=     3252.1
guidesymopt> initial guidesym value for identity orientation=    -20.11909218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18526125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48310838     iterations=    23 aa      1.14684         1.03638        -2.96838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72135923     iterations=    21 aa     0.396176       -0.911585       -0.598936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16327290     iterations=    12 aa     0.498942        0.511460       -0.364743    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16327290     iterations=    12 aa     -2.64380        0.733939E-01   -0.833853    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47635597     iterations=    15 aa      1.48016        -1.57417        0.121727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03293961     iterations=     7 aa      2.26458       -0.861237       -0.434973    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72135923     iterations=    14 aa      1.13977        0.716136         2.49226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20332142     iterations=    17 aa      2.07286         2.14823       -0.186063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91305433     iterations=     8 aa     -2.15663        0.802997       -0.152408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20332142     iterations=     9 aa     0.128585       -0.170348         1.44399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16327290     iterations=     9 aa     -1.15069        -2.14356        0.809772E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94224285     iterations=    12 aa     0.361514         1.56422         2.32227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47635597     iterations=    11 aa    -0.731580        0.664831        0.337588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48310838     iterations=    10 aa     -1.03627       -0.782613         2.45867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38866915     iterations=     9 aa    -0.719657E-02    -1.28820         1.87732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18526125     iterations=     8 aa     -2.80180        -1.49610       -0.786309E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18526125     iterations=    20 aa     -1.37807        -2.82143       -0.957601E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62264759     iterations=    16 aa     -1.65406        -1.42518       -0.624927E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23124102     iterations=     8 aa     -1.81655         1.85250         1.77179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37309456     iterations=     8 aa    -0.999603        0.816334        -2.64369    
guidesymopt> BEST orientation guidesym value     -20.72135923     for aa      1.139767580        0.7161364241         2.492260595     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9630470     RMS=    0.5911923265E-02
guidesymcheck> mean and sd:         0.4196247657        0.2744216617 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4105895582        0.2661207637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53833 E=    -119.994604414625     steps=  123 RMS= 0.61627E-02 Markov E=    -120.963047023006     t=     3252.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53834 E=    -121.347561725985     steps=  109 RMS= 0.76308E-02 Markov E=    -120.963047023006     t=     3252.3
guidesymopt> initial guidesym value for identity orientation=    -19.86616743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43159314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17268423     iterations=     8 aa     -1.58436       -0.877001        0.869478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97194373     iterations=    15 aa     -1.26360       -0.711809        -1.82345    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00268397     iterations=    10 aa     0.558159         2.28381        -1.77537    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95838122     iterations=     9 aa     0.543708E-01    -1.65951        0.255400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28282062     iterations=    13 aa      1.13023        0.562829E-01     1.86798    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43094990     iterations=    12 aa      2.42363         1.14110         1.38452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95838122     iterations=    15 aa     -1.29425         1.11933         1.55814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95838122     iterations=     7 aa     -1.89809       -0.554740        -1.66133    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44511396     iterations=     9 aa     0.884666       -0.478390        0.546163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35503335     iterations=     9 aa     0.855534       -0.229622        -2.21164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22533617     iterations=    13 aa    -0.552719       -0.972348        0.380359    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44511396     iterations=     9 aa      1.12937        0.742592         2.45070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91088663     iterations=     7 aa      1.64888       -0.101096        -1.41181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96478540     iterations=    14 aa     -1.79373       -0.744429         1.30644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95838122     iterations=    12 aa      1.70264        -1.02275         1.67883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83282248     iterations=    10 aa    -0.991444        -1.09847         1.20127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00268397     iterations=    18 aa    -0.155185        -1.65538        -2.07116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29379663     iterations=    13 aa    -0.247196         2.38040         1.29521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86317590     iterations=     7 aa    -0.571181E-01     1.69695        0.261893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27228025     iterations=     9 aa     -1.13594        0.431113        -1.31331    
guidesymopt> BEST orientation guidesym value     -20.44511396     for aa      1.129366086        0.7425922259         2.450700738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3475617     RMS=    0.7630825319E-02
guidesymcheck> mean and sd:         0.4833211262        0.3019521571 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4768260727        0.3076962309 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53835 E=    -120.727920843899     steps=   66 RMS= 0.75253E-02 Markov E=    -121.347561725985     t=     3252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53836 E=    -120.689868852298     steps=   70 RMS= 0.65682E-02 Markov E=    -121.347561725985     t=     3252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53837 E=    -120.840319802750     steps=  116 RMS= 0.79465E-02 Markov E=    -121.347561725985     t=     3252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53838 E=    -120.043437922973     steps=  159 RMS= 0.61458E-02 Markov E=    -121.347561725985     t=     3252.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53839 E=    -120.009118163112     steps=  117 RMS= 0.62986E-02 Markov E=    -121.347561725985     t=     3252.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53840 E=    -120.253823324178     steps=  164 RMS= 0.71510E-02 Markov E=    -121.347561725985     t=     3252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53841 E=    -119.875093924320     steps=  105 RMS= 0.59796E-02 Markov E=    -121.347561725985     t=     3252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53842 E=    -121.347560955219     steps=   86 RMS= 0.79498E-02 Markov E=    -121.347561725985     t=     3252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53843 E=    -120.943637718707     steps=   92 RMS= 0.69367E-02 Markov E=    -121.347560955219     t=     3252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53844 E=    -120.639250676898     steps=   73 RMS= 0.54261E-02 Markov E=    -121.347560955219     t=     3252.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53845 E=    -120.250884209338     steps=  158 RMS= 0.58939E-02 Markov E=    -121.347560955219     t=     3253.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53846 E=    -120.856558677521     steps=   75 RMS= 0.53162E-02 Markov E=    -121.347560955219     t=     3253.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53847 E=    -120.949445268596     steps=   85 RMS= 0.78861E-02 Markov E=    -121.347560955219     t=     3253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53848 E=    -119.612368177998     steps=   93 RMS= 0.72428E-02 Markov E=    -121.347560955219     t=     3253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53849 E=    -120.057346367518     steps=  108 RMS= 0.78561E-02 Markov E=    -121.347560955219     t=     3253.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53850 E=    -120.375305119097     steps=   74 RMS= 0.73932E-02 Markov E=    -121.347560955219     t=     3253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53851 E=    -121.348854917010     steps=   79 RMS= 0.61978E-02 Markov E=    -121.347560955219     t=     3253.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53852 E=    -120.089728296595     steps=   92 RMS= 0.69080E-02 Markov E=    -121.348854917010     t=     3253.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53853 E=    -119.568766697519     steps=   94 RMS= 0.77709E-02 Markov E=    -121.348854917010     t=     3253.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53854 E=    -121.409414186058     steps=   66 RMS= 0.58995E-02 Markov E=    -121.348854917010     t=     3253.5
guidesymopt> initial guidesym value for identity orientation=    -20.01268550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49978592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43696694     iterations=    19 aa     0.409111E-01    0.971681        -1.08302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21015701     iterations=     8 aa    -0.230810       -0.774652E-01    -3.06351    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49978592     iterations=    28 aa    -0.539476        0.792529         2.29352    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49945811     iterations=    10 aa     -1.04698        -2.11379        -1.30653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38004136     iterations=    17 aa      1.20685        -2.28550        -1.58664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48448899     iterations=    16 aa    -0.130407        -2.39541       -0.978258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49434284     iterations=    15 aa     0.535511        -1.23549         2.12398    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45729252     iterations=     8 aa     -1.26927        -2.22465       -0.929440    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64759269     iterations=    11 aa      1.00759         2.34730        -1.07442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45729252     iterations=    12 aa     -2.27527        -1.63520        -1.18691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17521658     iterations=    14 aa     0.622645        -1.58865        -1.78713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23307183     iterations=     5 aa      1.29564        0.713790         1.54909    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39103516     iterations=    12 aa    -0.318995        0.882374         2.34838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49434284     iterations=    11 aa    -0.141852        -1.13751         1.20473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13499100     iterations=    12 aa    -0.597952E-01   -0.224408         1.80383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08483346     iterations=     9 aa      1.07915         1.52087        0.943803    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64759269     iterations=    13 aa    -0.666530       -0.960000        -2.42481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48448899     iterations=    10 aa    -0.590639        0.741781       -0.372520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49945811     iterations=    12 aa     -1.23239        0.384642E-01     1.53590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23307183     iterations=     7 aa      1.03340       -0.811449       -0.418451    
guidesymopt> BEST orientation guidesym value     -20.64759269     for aa    -0.6665304642       -0.9600002638        -2.424812756     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4094142     RMS=    0.5899540498E-02
guidesymcheck> mean and sd:         0.4697121674        0.3528503647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6535763868        1.6535763868       -3.5891913203
guidesymcheck> mean and sd:         0.4816175579        0.3875694403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.6953417659        3.0536295355       -3.7593907647
      24        2.2299866285        3.8835630153       -3.5891913203
guidesymcheck> suggest replacing atom       24 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53855 E=     -121.4093140044 steps=   50 RMS= 0.56637E-02                               t=     3253.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53856 E=     -119.7828825408 steps=   89 RMS= 0.55755E-02                               t=     3253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53857 E=    -119.996702560329     steps=   83 RMS= 0.63378E-02 Markov E=    -121.409414186058     t=     3253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53858 E=    -120.779419882713     steps=  130 RMS= 0.63649E-02 Markov E=    -121.409414186058     t=     3253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53859 E=    -120.317446791584     steps=  117 RMS= 0.69925E-02 Markov E=    -121.409414186058     t=     3253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53860 E=    -120.490370516361     steps=  114 RMS= 0.78802E-02 Markov E=    -121.409414186058     t=     3253.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53861 E=    -120.820860442986     steps=   89 RMS= 0.64415E-02 Markov E=    -121.409414186058     t=     3253.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53862 E=    -120.604101991820     steps=   75 RMS= 0.76008E-02 Markov E=    -121.409414186058     t=     3253.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53863 E=    -120.946093492350     steps=  148 RMS= 0.71727E-02 Markov E=    -121.409414186058     t=     3254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53864 E=    -121.409207592798     steps=   61 RMS= 0.50518E-02 Markov E=    -121.409414186058     t=     3254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53865 E=    -119.611329160157     steps=  117 RMS= 0.62224E-02 Markov E=    -121.409207592798     t=     3254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53866 E=    -120.826217242629     steps=   95 RMS= 0.55391E-02 Markov E=    -121.409207592798     t=     3254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53867 E=    -120.400091376616     steps=  151 RMS= 0.69892E-02 Markov E=    -121.409207592798     t=     3254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53868 E=    -121.405507991264     steps=   77 RMS= 0.66800E-02 Markov E=    -121.409207592798     t=     3254.3
guidesymopt> initial guidesym value for identity orientation=    -20.04691534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60018852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51809821     iterations=    15 aa      1.75472         2.26099         1.38696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56622605     iterations=    13 aa     0.150099         2.19267        0.848844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29516290     iterations=     9 aa    -0.128256       -0.141087        -1.64999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17644308     iterations=     9 aa     0.550722E-01    -2.27689        -1.34550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09453555     iterations=     7 aa      1.84687       -0.872355         1.80900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51923054     iterations=    10 aa     -2.39794        0.672605E-01    0.829839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43475057     iterations=    10 aa    -0.136540        -2.26215       -0.696545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43475057     iterations=    22 aa    -0.864206        -2.21926        -1.00618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09453555     iterations=     9 aa    -0.852891        -1.44697       -0.603915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16438504     iterations=    13 aa    -0.219660       -0.634227E-01    0.629229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18816449     iterations=     7 aa      2.00514        -1.29469       -0.858454    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60018852     iterations=    13 aa     -2.47825         1.10791       -0.910107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07817128     iterations=    16 aa     0.951421        -1.50230        0.463128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30325814     iterations=    10 aa     0.374579        0.685434         1.43169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58620783     iterations=    11 aa    -0.765740        -2.02845        0.630172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51923054     iterations=    11 aa     0.991417       -0.216452E-01     1.51319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78035298     iterations=    14 aa    -0.539357         1.82232         1.90423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49097594     iterations=    15 aa    -0.175697         2.40429        0.976610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29516290     iterations=     8 aa    -0.345681         2.95178        0.687253E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51923054     iterations=    17 aa     -1.89747         1.23789        0.278301    
guidesymopt> BEST orientation guidesym value     -20.60018852     for aa     0.1923284819        0.7155659578         1.096507624     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4055080     RMS=    0.6680037316E-02
guidesymcheck> mean and sd:         0.4865917070        0.3355961112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5519672395        1.5519672395       -3.5512222085
guidesymcheck> mean and sd:         0.4970669588        0.3522932003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.7799058088        3.3318730483       -3.5512222085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53869 E=    -118.535464759895     steps=   93 RMS= 0.67262E-02 Markov E=    -121.405507991264     t=     3254.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53870 E=    -120.635359226112     steps=  138 RMS= 0.64323E-02 Markov E=    -121.405507991264     t=     3254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53871 E=    -119.996380469211     steps=   86 RMS= 0.79756E-02 Markov E=    -121.405507991264     t=     3254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53872 E=    -119.973926753555     steps=   91 RMS= 0.75961E-02 Markov E=    -121.405507991264     t=     3254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53873 E=    -120.664071388876     steps=   85 RMS= 0.67737E-02 Markov E=    -121.405507991264     t=     3254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53874 E=    -120.383561305833     steps=  109 RMS= 0.68645E-02 Markov E=    -121.405507991264     t=     3254.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53875 E=    -120.630229658582     steps=   67 RMS= 0.62636E-02 Markov E=    -121.405507991264     t=     3254.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53876 E=    -120.014000530738     steps=   66 RMS= 0.62946E-02 Markov E=    -121.405507991264     t=     3254.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53877 E=    -120.708756962755     steps=   76 RMS= 0.73726E-02 Markov E=    -121.405507991264     t=     3254.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53878 E=    -120.337340471312     steps=   74 RMS= 0.67976E-02 Markov E=    -121.405507991264     t=     3254.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53879 E=    -120.447925830517     steps=   70 RMS= 0.58412E-02 Markov E=    -121.405507991264     t=     3254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53880 E=    -119.534473741344     steps=   88 RMS= 0.78843E-02 Markov E=    -121.405507991264     t=     3254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53881 E=    -120.437593866863     steps=   83 RMS= 0.53726E-02 Markov E=    -121.405507991264     t=     3255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53882 E=    -119.979281146410     steps=   73 RMS= 0.77777E-02 Markov E=    -121.405507991264     t=     3255.0
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53883 E=    -121.404581480995     steps=   83 RMS= 0.67003E-02 Markov E=    -121.405507991264     t=     3255.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53884 E=    -120.875221078277     steps=   76 RMS= 0.68548E-02 Markov E=    -121.404581480995     t=     3255.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53885 E=    -120.214537484343     steps=   96 RMS= 0.72567E-02 Markov E=    -121.404581480995     t=     3255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53886 E=    -120.530527048084     steps=   89 RMS= 0.64578E-02 Markov E=    -121.404581480995     t=     3255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53887 E=    -120.286873992649     steps=   78 RMS= 0.77057E-02 Markov E=    -121.404581480995     t=     3255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53888 E=    -120.819180232938     steps=   62 RMS= 0.77180E-02 Markov E=    -121.404581480995     t=     3255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53889 E=    -120.632378952883     steps=  109 RMS= 0.75996E-02 Markov E=    -121.404581480995     t=     3255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53890 E=    -121.348755419256     steps=   67 RMS= 0.55459E-02 Markov E=    -121.404581480995     t=     3255.4
guidesymopt> initial guidesym value for identity orientation=    -19.98375555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63076411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46678976     iterations=     9 aa     -2.42190       -0.124392        0.934408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46678976     iterations=    10 aa     -1.63286         1.52974        0.117619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16465256     iterations=    19 aa    -0.265744        -1.64579       -0.821727E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41589945     iterations=    16 aa    -0.713230       -0.782092        0.544162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46678976     iterations=    13 aa     0.135052         2.36438       -0.800659    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63076411     iterations=    16 aa    -0.159234        0.823660         1.95339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11252058     iterations=    12 aa      1.28628       -0.784915       -0.715493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57735534     iterations=     9 aa    -0.794794        -1.26002         3.01582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11252058     iterations=     7 aa     0.566703        -1.67221        -1.78030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15683923     iterations=    10 aa     0.564032         2.96890        0.600438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15564444     iterations=    14 aa     0.900445         1.21162        -1.38751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41589945     iterations=    12 aa      2.02874        0.587161       -0.299963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93014808     iterations=    17 aa    -0.750550        -1.80526        -2.08798    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63076411     iterations=    10 aa     -1.44443        -1.97387        0.181589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57735534     iterations=    11 aa     -1.00125       -0.100342         1.45294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04348006     iterations=     9 aa      2.20953        -1.04592       -0.572392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15058767     iterations=    11 aa      1.33548        -2.69382       -0.358334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48482146     iterations=    17 aa    -0.188733        -1.11980         1.08140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04348006     iterations=     8 aa    -0.297545         1.08335        -2.73397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15058767     iterations=     8 aa    -0.261588        0.342294E-01   -0.283044    
guidesymopt> BEST orientation guidesym value     -20.63076411     for aa     0.6217814770        0.3431300566       -0.4431767708     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3487554     RMS=    0.5545868137E-02
guidesymcheck> mean and sd:         0.4811760120        0.3462624721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5367587955        1.5367587955       -3.7814408942
guidesymcheck> mean and sd:         0.4973071663        0.3723977481 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8537552549        3.3905140504       -3.7814408942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53891 E=    -119.977029382500     steps=   83 RMS= 0.71059E-02 Markov E=    -121.348755419256     t=     3255.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53892 E=    -121.403920140682     steps=   82 RMS= 0.71422E-02 Markov E=    -121.348755419256     t=     3255.5
guidesymopt> initial guidesym value for identity orientation=    -19.95709617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64660103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55573122     iterations=    10 aa    -0.129046         2.24655        0.983786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47229909     iterations=    16 aa     -2.06421        0.934343        0.544341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47229909     iterations=    12 aa      1.06886         1.15000         3.07523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15432292     iterations=     8 aa    -0.286153        0.109082       -0.644501    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64660103     iterations=     8 aa     0.286364        0.668583        0.818829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28492084     iterations=     8 aa     0.297701        0.723000         1.59566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47139905     iterations=    12 aa    -0.919568       -0.970750         2.72514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41008783     iterations=    12 aa    -0.545918        0.815598        0.541757E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04533225     iterations=    12 aa      1.37938         2.31564       -0.668025    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64660103     iterations=     7 aa     -2.13049         1.95379        -1.06085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55573122     iterations=     9 aa     0.236090        -1.20899         1.74520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31433613     iterations=    12 aa    -0.247471       -0.111248        -2.31707    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64660103     iterations=     9 aa     0.782671       -0.474899E-01    -1.52492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47139905     iterations=    12 aa    -0.126309        0.987073        -1.37628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55573122     iterations=    11 aa     0.654995         2.03094        0.569911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11644786     iterations=    15 aa    -0.393071        -1.77359       -0.596786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55573122     iterations=     9 aa    -0.660357       -0.831235        0.206641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15483156     iterations=    10 aa     -2.17959       -0.992429E-01    -1.97152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32916807     iterations=    10 aa     0.662453       -0.841643       -0.497139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11644786     iterations=    16 aa     -2.02210       -0.789396         2.63139    
guidesymopt> BEST orientation guidesym value     -20.64660103     for aa     0.7826712364       -0.4748994819E-01    -1.524924020     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4039201     RMS=    0.7142170429E-02
guidesymcheck> mean and sd:         0.4773590308        0.3519901161 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6055051005        1.6055051005       -3.7917796656
guidesymcheck> mean and sd:         0.4939256473        0.3764948122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8761747817        3.4816798822       -3.7917796656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53893 E=    -121.172077986126     steps=   78 RMS= 0.57255E-02 Markov E=    -121.403920140682     t=     3255.6
guidesymopt> initial guidesym value for identity orientation=    -20.00223605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61691983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12731327     iterations=    10 aa    -0.350627         1.32184        0.118013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32048782     iterations=    15 aa      2.00725        0.678812       -0.274184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48878389     iterations=    11 aa    -0.555194        -2.10304        0.760382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32739271     iterations=    13 aa      1.11650        0.864310         2.39856    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73728705     iterations=    13 aa      2.52926        -1.77297         1.11165    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73728705     iterations=    11 aa     0.476546        0.519928        0.144283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39523474     iterations=     8 aa     -1.02122         2.00616       -0.283513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53500370     iterations=     9 aa     0.349013         1.07309        -1.66318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74645883     iterations=     7 aa    -0.390917E-01    -1.92550        -1.48255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19959296     iterations=     9 aa     -1.66542       -0.122645        0.277340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18701932     iterations=     9 aa    -0.257177       -0.926340E-01    0.569201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53500370     iterations=    14 aa      2.42556        0.375567         1.19061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17184314     iterations=     7 aa    -0.293454       -0.103108E-01    -3.00314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29710795     iterations=    10 aa    -0.775649E-01    -2.21073         1.70844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29710795     iterations=     6 aa     0.990623         1.01024        0.922603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12731327     iterations=    15 aa     -1.42672        -1.41158        -1.35671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61691983     iterations=    20 aa      2.15597         1.34372         1.25343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17966929     iterations=    12 aa     -1.35072         1.94518         1.68674    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06700963     iterations=     8 aa    -0.199364         2.58984       -0.325197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61691983     iterations=    12 aa    -0.990467       -0.903734         2.53249    
guidesymopt> BEST orientation guidesym value     -20.73728705     for aa      2.529255806        -1.772972624         1.111654922     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1720780     RMS=    0.5725525316E-02
guidesymcheck> mean and sd:         0.4739873185        0.3933972899 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6965456401        1.6965456401       -3.6387934242
      42        1.8086628381        1.8086628381       -3.7581347454
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53894 E=     -119.1437342546 steps=  109 RMS= 0.69927E-02                               t=     3255.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53895 E=     -119.2961511579 steps=   71 RMS= 0.74333E-02                               t=     3255.7
guidesymcheck> mean and sd:         0.4479430267        0.3487217048 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.5069030457        3.3155658837       -2.7908429174
      13        1.5561374694        3.2526831095       -3.3799464275
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53896 E=     -120.1159188492 steps=  126 RMS= 0.47998E-02                               t=     3255.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53897 E=     -120.0795514800 steps=   96 RMS= 0.76909E-02                               t=     3255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53898 E=    -119.737726168799     steps=  110 RMS= 0.79061E-02 Markov E=    -121.172077986126     t=     3255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53899 E=    -119.011832721583     steps=  101 RMS= 0.76541E-02 Markov E=    -121.172077986126     t=     3256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53900 E=    -120.377703376890     steps=   82 RMS= 0.76183E-02 Markov E=    -121.172077986126     t=     3256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53901 E=    -119.717552366758     steps=   88 RMS= 0.78915E-02 Markov E=    -121.172077986126     t=     3256.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53902 E=    -120.025687539279     steps=  138 RMS= 0.64778E-02 Markov E=    -121.172077986126     t=     3256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53903 E=    -120.627705056211     steps=   61 RMS= 0.64596E-02 Markov E=    -121.172077986126     t=     3256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53904 E=    -120.177689618567     steps=  118 RMS= 0.69601E-02 Markov E=    -121.172077986126     t=     3256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53905 E=    -120.777938853525     steps=   61 RMS= 0.78336E-02 Markov E=    -121.172077986126     t=     3256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53906 E=    -121.164359571203     steps=   62 RMS= 0.77339E-02 Markov E=    -121.172077986126     t=     3256.3
guidesymopt> initial guidesym value for identity orientation=    -19.96139994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18230194    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24912751     iterations=     8 aa     0.425159         1.51452         1.69574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82230302     iterations=     8 aa     0.562784         1.89984       -0.202016    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46606230     iterations=    23 aa    -0.826174        0.494286        0.251410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40935274     iterations=     8 aa     -1.54098         2.09763         1.49160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29060930     iterations=     9 aa    -0.870610       -0.790636        -2.37155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45769632     iterations=    16 aa     -3.13487       -0.541373        -1.56559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40935274     iterations=    20 aa      1.91483        0.904533       -0.401910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11596958     iterations=    15 aa    -0.729279         1.18790        0.619016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32566329     iterations=    14 aa      1.20452        0.167242         1.94407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08012290     iterations=    11 aa     0.164913       -0.545922       -0.421924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18213137     iterations=    11 aa      1.17715       -0.118090E-02    -1.84435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45769632     iterations=     7 aa     0.150585         1.07436        -1.35518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18213137     iterations=    14 aa     -2.18275       -0.629412       -0.832927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18565549     iterations=    11 aa    -0.200054       -0.114562        -1.99879    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75433793     iterations=    14 aa     0.784173       -0.679091        -2.79814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37475706     iterations=    20 aa      1.10671       -0.106119         1.06001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46606230     iterations=    16 aa     0.948945         1.12490        -2.82612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40935274     iterations=    11 aa    -0.380857         2.28080         1.09726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16906465     iterations=    10 aa      2.77108        0.730502        0.100830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33455232     iterations=     6 aa      1.04528        0.380425         2.15490    
guidesymopt> BEST orientation guidesym value     -20.75433793     for aa     0.7841734542       -0.6790914226        -2.798136190     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1643596     RMS=    0.7733884679E-02
guidesymcheck> mean and sd:         0.4416869776        0.3348089519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5718999874        1.5718999874       -3.7693710628
guidesymcheck> mean and sd:         0.4720548690        0.3886673250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9163952908        3.4882952782       -3.7693710628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53907 E=    -120.481111618570     steps=  116 RMS= 0.73136E-02 Markov E=    -121.164359571203     t=     3256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53908 E=    -120.646844896601     steps=   90 RMS= 0.74824E-02 Markov E=    -121.164359571203     t=     3256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53909 E=    -120.500705277592     steps=   89 RMS= 0.60288E-02 Markov E=    -121.164359571203     t=     3256.6
guidesymopt> initial guidesym value for identity orientation=    -20.44229280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71343296    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48572745     iterations=     9 aa      1.36795        0.239951       -0.911087E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51810043     iterations=    11 aa     0.316918       -0.335331         2.49924    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77141464     iterations=    10 aa      2.09462        -1.25693        -1.40887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59921420     iterations=    11 aa     0.435955       -0.998082       -0.854718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71485641     iterations=    27 aa     -1.15740        0.549267E-01     1.66067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29339676     iterations=    14 aa      2.08042       -0.756265         1.57981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71485641     iterations=     8 aa    -0.800985        0.642575        0.531170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58915780     iterations=    13 aa     0.474981E-01   -0.164729        0.827750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69963376     iterations=     8 aa    -0.328680        -1.77528        -2.29682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58915780     iterations=    10 aa     -2.45608        -2.14673        0.179226    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00066381     iterations=     9 aa     -2.55212        0.218754       -0.719559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46444699     iterations=     9 aa      2.35199        0.648482E-01    -1.06940    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00066381     iterations=    15 aa    -0.700445E-01    -2.54692        0.689408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29339676     iterations=    21 aa    -0.537860        -1.78196       -0.415390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08364936     iterations=    10 aa      1.93176       -0.368780        -2.07396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22304479     iterations=     6 aa     0.434085        -2.34761        0.217668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69963376     iterations=    11 aa     -1.69637        0.657173       -0.663660E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58915780     iterations=     8 aa    -0.233601       -0.131770E-01    -2.75204    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00066381     iterations=     8 aa     -2.49654        0.974698       -0.915201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59777855     iterations=     9 aa    -0.852308        -1.32700        -2.03778    
guidesymopt> BEST orientation guidesym value     -21.00066381     for aa     -2.496542064        0.9746980296       -0.9152006476     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5007053     RMS=    0.6028809549E-02
guidesymcheck> mean and sd:         0.4787471715        0.3702816000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8829980654        1.8829980654       -3.7634651985
guidesymcheck> mean and sd:         0.4747795527        0.3513957100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53910 E=    -121.118808155106     steps=   61 RMS= 0.75894E-02 Markov E=    -120.500705277592     t=     3256.6
guidesymopt> initial guidesym value for identity orientation=    -20.03381371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58896109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96470110     iterations=    12 aa      1.84086        -1.78932       -0.181478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96470110     iterations=    10 aa    -0.618010       -0.322504E-01     1.13740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50816616     iterations=    19 aa     -1.25880       -0.599148         2.47232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37787078     iterations=     6 aa     -1.04517        0.922307        -2.30936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18428761     iterations=    12 aa     -1.43702        -1.08259        -1.21975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43374603     iterations=    10 aa      2.19184        0.589429E-01   -0.905957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39754040     iterations=     7 aa    -0.934166       -0.165094        -1.02008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50816616     iterations=     9 aa     -1.25512       -0.477634         2.34018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43405411     iterations=    15 aa      1.79417        -1.30476        0.921867E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14789161     iterations=     6 aa     -2.59885        0.292136        -1.99458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30186634     iterations=    13 aa    -0.637561       -0.778462        -2.49447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30186634     iterations=    17 aa     -2.40941        -1.58907         1.12813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35903504     iterations=    13 aa      1.18225        -1.08109        -1.52682    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58896109     iterations=    14 aa    -0.689775E-02    0.817631         1.58112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13825687     iterations=    22 aa     -1.64512         2.41134        0.587096    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22874514     iterations=    11 aa     0.555873         2.29991        -1.24215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96470110     iterations=    18 aa      2.48585       -0.655861        0.211053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50816616     iterations=    24 aa      1.00007        0.984753        -2.49484    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58896109     iterations=    11 aa    -0.653798        0.842514         2.78003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50816616     iterations=    22 aa    -0.779929        0.663084        0.452930    
guidesymopt> BEST orientation guidesym value     -20.58896109     for aa    -0.6537981417        0.8425143095         2.780028590     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1188082     RMS=    0.7589410821E-02
guidesymcheck> mean and sd:         0.4963208178        0.3408908994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6780868771        1.6780868771       -3.8443048563
guidesymcheck> mean and sd:         0.5064455478        0.3589563480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7869798289        3.4650667060       -3.8443048563
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53911 E=    -119.185210979823     steps=   84 RMS= 0.56449E-02 Markov E=    -121.118808155106     t=     3256.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53912 E=    -120.953737035646     steps=  100 RMS= 0.75608E-02 Markov E=    -121.118808155106     t=     3256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53913 E=    -121.591029980378     steps=  101 RMS= 0.62266E-02 Markov E=    -121.118808155106     t=     3256.8
guidesymopt> initial guidesym value for identity orientation=    -19.90481394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01879204    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22918168     iterations=     6 aa     0.651519        0.764774       -0.304993    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28483226     iterations=    20 aa     -1.06031       -0.423568         1.91689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80171142     iterations=    14 aa     0.537941       -0.577548E-01    0.209338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01720561     iterations=    10 aa      2.10750       -0.692080        0.783933E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28483226     iterations=    10 aa     0.430024        -2.26154       -0.776623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32073575     iterations=    10 aa     -1.97793         1.53669        -1.45442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77725822     iterations=     9 aa      1.44707        -1.54897         1.86048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30347160     iterations=     9 aa      2.20885        -1.60084        -1.45647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28771903     iterations=    11 aa    -0.282001         2.27943         1.10973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28483226     iterations=    10 aa      1.68586         2.25510         1.45647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70049273     iterations=    13 aa    -0.472816        0.281806         2.16356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28483226     iterations=    17 aa     0.191866         1.13089        -1.93992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07933527     iterations=    12 aa    -0.844359        0.753852E-01     1.47913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98298253     iterations=    10 aa     -2.08569        -1.30722        -1.58953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07406508     iterations=    19 aa    -0.360100        0.104264       -0.571635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79220903     iterations=    14 aa    -0.422949        -1.32302       -0.938736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88087953     iterations=     8 aa    -0.616734         1.64981       -0.945237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20724290     iterations=    10 aa    -0.119160       -0.961105        -1.62333    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.36857911     iterations=     8 aa     -1.18220        -2.14276        0.263069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32073575     iterations=     9 aa      1.18575       -0.204918        -1.49969    
guidesymopt> BEST orientation guidesym value     -20.36857911     for aa     -1.182201177        -2.142763250        0.2630685676     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5910300     RMS=    0.6226616142E-02
guidesymcheck> mean and sd:         0.5248094245        0.3848449771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8701347844        1.8701347844       -3.6782894417
guidesymcheck> mean and sd:         0.4921024944        0.3272549353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4810810983        3.3512158827       -3.6782894417
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53914 E=    -120.070775267353     steps=  155 RMS= 0.69126E-02 Markov E=    -121.591029980378     t=     3256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53915 E=    -120.932769394896     steps=  135 RMS= 0.61529E-02 Markov E=    -121.591029980378     t=     3257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53916 E=    -120.521736580924     steps=   95 RMS= 0.61886E-02 Markov E=    -121.591029980378     t=     3257.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53917 E=    -118.860252841169     steps=  176 RMS= 0.72366E-02 Markov E=    -121.591029980378     t=     3257.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53918 E=    -120.213010946408     steps=   82 RMS= 0.68823E-02 Markov E=    -121.591029980378     t=     3257.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53919 E=    -121.590389572548     steps=  134 RMS= 0.74913E-02 Markov E=    -121.591029980378     t=     3257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53920 E=    -121.266851312066     steps=   65 RMS= 0.56151E-02 Markov E=    -121.590389572548     t=     3257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53921 E=    -121.589883100719     steps=   57 RMS= 0.78818E-02 Markov E=    -121.590389572548     t=     3257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53922 E=    -121.387572253617     steps=   81 RMS= 0.68292E-02 Markov E=    -121.589883100719     t=     3257.4
guidesymopt> initial guidesym value for identity orientation=    -19.81855646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96696529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88755765     iterations=    11 aa     -1.74075        0.914815         1.49841    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44024804     iterations=    13 aa     -1.51303         2.67124        -1.17428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37379992     iterations=    21 aa      1.08800       -0.601666        -1.93445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70365809     iterations=     9 aa     -1.55320       -0.717555       -0.996730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42620389     iterations=    12 aa      2.30107        0.967907         1.12338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37379992     iterations=    11 aa      1.09716       -0.540265        -1.85252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12603179     iterations=    11 aa      1.97811        -1.01711        0.637305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42620389     iterations=    18 aa     0.467803         1.11403        -2.28626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88755765     iterations=    11 aa      1.74542       -0.494958         1.96468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12603179     iterations=    10 aa     -1.62058        -1.92888        -1.28272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37379992     iterations=     7 aa     -1.77554        -1.13905       -0.728568E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42620389     iterations=    13 aa    -0.649927        0.669721       -0.168195    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.44024804     iterations=     8 aa     0.827066E-02    0.836581         1.60246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27249043     iterations=    15 aa     -2.34076         1.72645         1.70017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87709404     iterations=     8 aa     0.637305         1.95681        -1.85806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88755765     iterations=     9 aa      2.15182        0.464331        -1.90410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37379992     iterations=    12 aa      1.10665       -0.453598        -1.73356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25414429     iterations=     9 aa     0.877264       -0.267161         1.04769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27249043     iterations=     8 aa      1.27602         1.63042        0.239220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25414429     iterations=    22 aa     -1.57885         1.63119        0.584678E-01
guidesymopt> BEST orientation guidesym value     -20.44024804     for aa     0.8270661894E-02    0.8365810093         1.602461640     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3875723     RMS=    0.6829161990E-02
guidesymcheck> mean and sd:         0.5073485722        0.3669658873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5390837439        0.4022248102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8362206427        3.1189405034       -3.7155746432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53923 E=    -121.387040844072     steps=  104 RMS= 0.60373E-02 Markov E=    -121.387572253617     t=     3257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53924 E=    -120.541164808005     steps=   86 RMS= 0.64694E-02 Markov E=    -121.387040844072     t=     3257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53925 E=    -119.623998537997     steps=  106 RMS= 0.74479E-02 Markov E=    -121.387040844072     t=     3257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53926 E=    -120.055949153787     steps=   99 RMS= 0.73814E-02 Markov E=    -121.387040844072     t=     3257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53927 E=    -120.151655258336     steps=   91 RMS= 0.70301E-02 Markov E=    -121.387040844072     t=     3257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53928 E=    -120.927582027563     steps=  101 RMS= 0.59864E-02 Markov E=    -121.387040844072     t=     3257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53929 E=    -121.366462933615     steps=   62 RMS= 0.58505E-02 Markov E=    -121.387040844072     t=     3257.8
guidesymopt> initial guidesym value for identity orientation=    -19.83893705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39926832    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46655850     iterations=    14 aa     -1.02833       -0.584543         2.24833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14663116     iterations=    14 aa    -0.514307        0.507292        0.165565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85361768     iterations=    11 aa     0.463578         2.67243       -0.516806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79960236     iterations=    12 aa     0.938972        -1.25393         1.79062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19575540     iterations=    13 aa      1.11857       -0.141242        0.955053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85794003     iterations=    11 aa     0.404945         1.48602        0.334288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30635151     iterations=    10 aa     -1.25889         2.30278        -1.44675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89705965     iterations=     8 aa     -2.21826        0.980605E-01     1.64276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07556827     iterations=    11 aa      1.39350       -0.371107E-01    0.466140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39926832     iterations=     8 aa    -0.482342E-01     1.21877         1.85614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44472134     iterations=    11 aa     0.338299        0.687889        0.764754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24478934     iterations=    11 aa      2.40107         1.61176        -1.38115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44472134     iterations=    12 aa    -0.144509        0.876071         1.93342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12987799     iterations=     8 aa     -1.21871        -1.77471        -1.17440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17214017     iterations=    17 aa     -1.11376        0.234702         1.40687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24478934     iterations=    14 aa     0.770923       -0.484000        0.644319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92636536     iterations=     5 aa      1.78003        -1.71868        0.816171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89705965     iterations=    12 aa     0.519165        -1.21925        0.228307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24676009     iterations=     7 aa    -0.288879         2.42057         1.00149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17214017     iterations=    15 aa      1.90035        -1.03171        0.579526    
guidesymopt> BEST orientation guidesym value     -20.46655850     for aa     -1.028327001       -0.5845428342         2.248326096     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3664629     RMS=    0.5850475618E-02
guidesymcheck> mean and sd:         0.5081753620        0.4226989277 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        2.1640916122        2.1640916122       -3.4924282026
      42        2.2292056278        2.2292056278       -3.7059052286
guidesymcheck> suggest replacing atom       42 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53930 E=     -121.3864617778 steps=   42 RMS= 0.59967E-02                               t=     3257.9
guidesymcheck> suggest replacing atom       24 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53931 E=     -121.3862200666 steps=   89 RMS= 0.67134E-02                               t=     3257.9
guidesymcheck> mean and sd:         0.4687900722        0.2981219296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4514827742        1.5909099853       -3.5952019182
guidesymcheck> new minimum improves the energy from     -121.3664629     to     -121.3864618    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53932 E=    -121.387195124683     steps=   87 RMS= 0.60982E-02 Markov E=    -121.386461777807     t=     3258.0
guidesymopt> initial guidesym value for identity orientation=    -19.87803583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42777230    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43899887     iterations=    19 aa    -0.401593        -2.42666        -1.05747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28866097     iterations=     9 aa      1.21351         1.74824        0.102247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70468961     iterations=     5 aa    -0.681328        -1.65305        0.438461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06170929     iterations=    15 aa     -2.51659        -2.14606        0.168944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14988180     iterations=    15 aa    -0.797486        0.860291        0.215603    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43899887     iterations=     8 aa     0.110711         1.07514        -1.77954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39938554     iterations=    12 aa    -0.262832         1.35217         2.51453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06170929     iterations=    10 aa     0.125020       -0.190854         1.80415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18740027     iterations=    18 aa      1.49180        -2.09366        -1.27127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90216778     iterations=     6 aa    -0.167190         1.83164       -0.244334    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.43899887     iterations=    14 aa    -0.892752        0.319156        0.666538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41708425     iterations=    17 aa    -0.965021        -1.90519        0.604105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16274440     iterations=     7 aa      1.24320        0.697978        0.511994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89519765     iterations=     7 aa     0.949308        -2.19635        0.439286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28866097     iterations=    11 aa    -0.765442       -0.672690       -0.285626    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41708425     iterations=    10 aa     0.513187        0.977189        0.876592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21885834     iterations=    14 aa     -1.31252         2.62320       -0.986271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14988180     iterations=     8 aa    -0.438803         1.09652       -0.431930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08882388     iterations=    13 aa      2.72043       -0.572980       -0.117893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70572297     iterations=    10 aa    -0.593612        -1.78301        -1.35580    
guidesymopt> BEST orientation guidesym value     -20.43899887     for aa     0.1107109061         1.075136641        -1.779539838     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3871951     RMS=    0.6098181320E-02
guidesymcheck> mean and sd:         0.5135323667        0.4290514203 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        2.1427108814        2.1427108814       -3.7064342813
      24        2.3011332676        2.3011332676       -3.4559092964
guidesymcheck> suggest replacing atom       24 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53933 E=     -121.3876525829 steps=   85 RMS= 0.53173E-02                               t=     3258.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      53934 E=     -121.3872023216 steps=   41 RMS= 0.77079E-02                               t=     3258.1
guidesymcheck> mean and sd:         0.4725859066        0.3005283265 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53935 E=    -120.547516837907     steps=   72 RMS= 0.78212E-02 Markov E=    -121.387195124683     t=     3258.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53936 E=    -121.131816446760     steps=   90 RMS= 0.54349E-02 Markov E=    -121.387195124683     t=     3258.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53937 E=    -121.128613893864     steps=   74 RMS= 0.67325E-02 Markov E=    -121.387195124683     t=     3258.2
guidesymopt> initial guidesym value for identity orientation=    -19.82804820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22525641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08657309     iterations=    13 aa    -0.363424        0.177217       -0.932723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92328946     iterations=    20 aa      1.66574       -0.845720         1.26644    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31057469     iterations=    17 aa      2.37844       -0.721421        -1.24536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23997192     iterations=    14 aa     -1.06083       -0.827866        -2.98201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20417308     iterations=    13 aa      1.20521        0.775653        0.598346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14152931     iterations=    12 aa      1.05571        -2.10134       -0.110532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88021813     iterations=    25 aa      1.41047         1.24221         1.97523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71536834     iterations=    25 aa     -1.78439        -1.15004         2.22010    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42083374     iterations=    10 aa      1.37314        -1.74904       -0.239555    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36399903     iterations=    10 aa      1.94929         1.07396       -0.226219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33501469     iterations=    13 aa    -0.230198        -1.09790         1.46533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22918528     iterations=    11 aa     0.153282         1.27771        -1.36340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39524927     iterations=    12 aa    -0.434838         1.29193         2.23702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92328946     iterations=     8 aa     -1.77687        0.235464         1.88883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08657309     iterations=     7 aa    -0.235085       -0.402271         2.01605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00459658     iterations=     8 aa     0.332875         2.43401        -1.98694    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25879435     iterations=     9 aa     -1.36579        -1.76813        0.646206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20417308     iterations=     9 aa     -1.37637        -1.14138        0.703247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97366520     iterations=    10 aa     0.934752E-01   -0.165313         2.72826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99391404     iterations=    12 aa     -1.99170        0.571791         2.07927    
guidesymopt> BEST orientation guidesym value     -20.42083374     for aa      1.373136568        -1.749038239       -0.2395550547     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1286139     RMS=    0.6732496197E-02
guidesymcheck> mean and sd:         0.5141208937        0.3369845854 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5669136140        0.4569316521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.3693499307        3.7624344237       -3.4411720836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53938 E=    -121.118487950304     steps=   91 RMS= 0.69207E-02 Markov E=    -121.128613893864     t=     3258.3
guidesymopt> initial guidesym value for identity orientation=    -19.70019183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46246046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24566275     iterations=     9 aa     -1.07687       -0.286686         2.25994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97961632     iterations=    10 aa    -0.314011        -1.81618       -0.664604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91136123     iterations=    14 aa    -0.282496E-01   -0.208682        0.440428E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10654865     iterations=    12 aa     0.290935        -1.29246       -0.582683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04574031     iterations=     9 aa    -0.763499E-01    -1.17766         1.53557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68942971     iterations=     7 aa     0.149584       -0.811798        -2.31553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97961632     iterations=    18 aa    -0.249492        -1.81877       -0.615882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04981291     iterations=    11 aa    -0.970526         1.94004        -1.76562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89283083     iterations=     7 aa      1.64274        -2.42233       -0.471482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81638347     iterations=    11 aa      2.71909        0.416735         1.48133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91487273     iterations=    12 aa    -0.648231       -0.496432        0.825848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68942971     iterations=    15 aa     0.501250        0.588321         2.00314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04002900     iterations=    12 aa      1.03618        0.307412        -1.21431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97961632     iterations=     7 aa      2.11443       -0.239935         1.56046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01844181     iterations=     8 aa      1.03513       -0.935910       -0.588334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75585912     iterations=     9 aa    -0.914134E-01   -0.178803         3.01420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75585912     iterations=     8 aa     -2.54689        -1.93862       -0.185970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69925556     iterations=    12 aa    -0.103798        -2.98597         1.19667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97961632     iterations=    21 aa     0.129978        -1.79955       -0.321273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62137219     iterations=     8 aa    -0.234165        -1.39427        0.445682    
guidesymopt> BEST orientation guidesym value     -20.46246046     for aa      1.816839994         2.134202677         1.374969276     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1184880     RMS=    0.6920717737E-02
guidesymcheck> mean and sd:         0.5177720287        0.3396994716 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6118274908        1.6118274908       -3.5686596480
guidesymcheck> mean and sd:         0.5629095450        0.4566267630 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.4386214009        2.9291056243       -3.3446116637
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53939 E=    -119.037238456627     steps=   74 RMS= 0.74012E-02 Markov E=    -121.118487950304     t=     3258.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53940 E=    -121.118216272482     steps=   60 RMS= 0.76299E-02 Markov E=    -121.118487950304     t=     3258.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53941 E=    -120.995420495938     steps=   55 RMS= 0.79787E-02 Markov E=    -121.118216272482     t=     3258.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53942 E=    -121.117783271609     steps=   56 RMS= 0.70484E-02 Markov E=    -121.118216272482     t=     3258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53943 E=    -120.570598229311     steps=   89 RMS= 0.58767E-02 Markov E=    -121.117783271609     t=     3258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53944 E=    -121.056256895638     steps=   70 RMS= 0.78787E-02 Markov E=    -121.117783271609     t=     3258.6
guidesymopt> initial guidesym value for identity orientation=    -19.98446610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45225061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26021506     iterations=    18 aa     0.138469       -0.153312         1.82401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25665968     iterations=     8 aa     0.106068         2.13675        -1.59583    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41997320     iterations=     6 aa      2.05033        -1.76989        -1.38892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97147505     iterations=    19 aa    -0.737321         1.38061        0.223964    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58674580     iterations=    14 aa      2.33496       -0.124906        0.678030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41997320     iterations=    16 aa    -0.364194         2.38111         1.02514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98268056     iterations=     8 aa      1.99076        0.200349         1.69050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26021506     iterations=     9 aa      2.50628         1.66890       -0.194452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85036167     iterations=     9 aa     0.704832        0.573515         1.36652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41997320     iterations=    12 aa      2.34405       -0.667647        -1.07722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82955664     iterations=    12 aa      1.27213         1.43789        -1.04402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06640541     iterations=     7 aa     -1.40310         1.22150        -1.09482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97147505     iterations=    14 aa     -1.34426        0.944480        0.950529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07431062     iterations=     9 aa    -0.627794        0.776148        -1.68035    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45225061     iterations=    14 aa     -2.02116       -0.673624       -0.394854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44590713     iterations=     9 aa     -2.44379       -0.888804         1.09552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26885608     iterations=     8 aa     -1.04959        -2.09536        -1.11713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06640541     iterations=    10 aa     -1.45163        -1.07732        0.868756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23634201     iterations=    10 aa      1.12287        0.630001        0.331693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72359755     iterations=     8 aa      2.05342       -0.149755        -1.64567    
guidesymopt> BEST orientation guidesym value     -20.58674580     for aa      2.334964736       -0.1249057588        0.6780297929     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0562569     RMS=    0.7878678362E-02
guidesymcheck> mean and sd:         0.4996972155        0.3464962735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5520656854        0.4571119762 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.5366372069        3.3288931160       -3.2978428903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53945 E=    -119.981279083264     steps=   73 RMS= 0.44252E-02 Markov E=    -121.056256895638     t=     3258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53946 E=    -119.272189213128     steps=   93 RMS= 0.77921E-02 Markov E=    -121.056256895638     t=     3258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53947 E=    -120.824037595327     steps=   57 RMS= 0.67677E-02 Markov E=    -121.056256895638     t=     3258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53948 E=    -119.877560815076     steps=  136 RMS= 0.69940E-02 Markov E=    -121.056256895638     t=     3258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53949 E=    -120.418788997006     steps=   50 RMS= 0.65671E-02 Markov E=    -121.056256895638     t=     3258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53950 E=    -119.671649404167     steps=   61 RMS= 0.79612E-02 Markov E=    -121.056256895638     t=     3258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53951 E=    -120.024428711575     steps=   63 RMS= 0.53246E-02 Markov E=    -121.056256895638     t=     3258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53952 E=    -119.721380773103     steps=   93 RMS= 0.69050E-02 Markov E=    -121.056256895638     t=     3258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53953 E=    -121.056389249674     steps=   67 RMS= 0.64806E-02 Markov E=    -121.056256895638     t=     3259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53954 E=    -120.656841840775     steps=  109 RMS= 0.77404E-02 Markov E=    -121.056389249674     t=     3259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53955 E=    -120.983413526519     steps=  157 RMS= 0.59307E-02 Markov E=    -121.056389249674     t=     3259.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53956 E=    -120.003242360385     steps=   98 RMS= 0.79244E-02 Markov E=    -121.056389249674     t=     3259.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53957 E=    -119.299227924092     steps=   80 RMS= 0.64245E-02 Markov E=    -121.056389249674     t=     3259.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53958 E=    -119.921543129338     steps=  116 RMS= 0.77212E-02 Markov E=    -121.056389249674     t=     3259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53959 E=    -121.055570450005     steps=   83 RMS= 0.77061E-02 Markov E=    -121.056389249674     t=     3259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53960 E=    -119.384646176090     steps=   52 RMS= 0.59080E-02 Markov E=    -121.055570450005     t=     3259.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53961 E=    -121.056665358623     steps=   44 RMS= 0.58120E-02 Markov E=    -121.055570450005     t=     3259.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53962 E=    -118.610607877202     steps=   71 RMS= 0.75416E-02 Markov E=    -121.056665358623     t=     3259.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53963 E=    -120.429335672056     steps=   98 RMS= 0.78449E-02 Markov E=    -121.056665358623     t=     3259.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53964 E=    -120.262327651979     steps=  102 RMS= 0.66334E-02 Markov E=    -121.056665358623     t=     3259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53965 E=    -120.176272171326     steps=  124 RMS= 0.69554E-02 Markov E=    -121.056665358623     t=     3259.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53966 E=    -120.785405725838     steps=   76 RMS= 0.74877E-02 Markov E=    -121.056665358623     t=     3259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53967 E=    -118.621686655798     steps=   91 RMS= 0.73595E-02 Markov E=    -121.056665358623     t=     3259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53968 E=    -120.694703437713     steps=   89 RMS= 0.71667E-02 Markov E=    -121.056665358623     t=     3259.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53969 E=    -121.081801042275     steps=   78 RMS= 0.79578E-02 Markov E=    -121.056665358623     t=     3259.8
guidesymopt> initial guidesym value for identity orientation=    -19.97216137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40662104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10638394     iterations=     8 aa      1.21402        -2.23361        -1.04230    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45748789     iterations=    13 aa     -2.43210       -0.786773E-01    0.851849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96885053     iterations=     9 aa    -0.990585E-01    0.251851        -2.24156    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09525468     iterations=     7 aa     -1.24704         1.31748       -0.973087    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45748789     iterations=    13 aa     -1.83085         1.35503        0.191829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44488298     iterations=     9 aa      2.09008        0.769987       -0.480084    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52008716     iterations=    10 aa    -0.549365        0.715727       -0.395311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25071366     iterations=    15 aa    -0.503023        -2.15385       -0.856795    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52008716     iterations=    16 aa      2.19559       -0.634700        0.450437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68202439     iterations=     7 aa     -1.41836         1.26557         2.08685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85127266     iterations=     7 aa      2.33853        0.400677        -1.84431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19627589     iterations=    10 aa     0.596573        -3.25880       -0.965946E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89251329     iterations=    11 aa     0.152079        -2.56159       -0.705878E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95699770     iterations=    13 aa      1.54661         1.07004        -1.66557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95699770     iterations=    10 aa     0.154536        -1.55015       -0.780820E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85223495     iterations=    11 aa     -1.57447         1.41948        -1.80522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95074215     iterations=     7 aa      1.25669         2.30191        0.225749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93877029     iterations=    15 aa     0.187270       -0.439615         2.20786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21219147     iterations=    13 aa      1.14126       -0.768703       -0.271453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44488298     iterations=    12 aa     -1.07256        0.788627        -2.53933    
guidesymopt> BEST orientation guidesym value     -20.52008716     for aa      2.195588456       -0.6347000778        0.4504368206     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0818010     RMS=    0.7957752312E-02
guidesymcheck> mean and sd:         0.5029052880        0.3386722724 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5538657753        0.4356418281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.4142785538        3.2133446758       -3.2773925527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53970 E=    -121.118739671097     steps=   60 RMS= 0.53263E-02 Markov E=    -121.081801042275     t=     3259.9
guidesymopt> initial guidesym value for identity orientation=    -19.97704091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50235710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91933339     iterations=    13 aa     0.554899        0.106335        0.553453E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45412959     iterations=    18 aa    -0.624785       -0.726676        0.141046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39192412     iterations=    12 aa     0.905354       -0.183118         1.17559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08610632     iterations=     7 aa     0.403298        -1.56923         2.41526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36637855     iterations=    15 aa      1.86052       -0.969242        0.424499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18087472     iterations=    12 aa      1.40341       -0.690916E-01    0.644976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98767263     iterations=    11 aa      2.23384        -1.77677       -0.403341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94022295     iterations=    11 aa      2.04362        0.466855        0.265088    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09723903     iterations=    27 aa     -1.42851         1.07440       -0.759938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05584042     iterations=     8 aa      2.18869       -0.639715       -0.316822    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50235710     iterations=    15 aa     0.866712        0.612399       -0.447409E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18087472     iterations=     6 aa     -1.76339       -0.830740         1.22966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05584042     iterations=    12 aa    -0.833492        0.354410       -0.777801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45412959     iterations=    14 aa     0.161781        -1.08883         1.70541    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50235710     iterations=    10 aa      1.15584       -0.167874        -1.40587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39192412     iterations=    18 aa     0.984830        0.835332         2.78825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39192412     iterations=    11 aa     -2.41471        0.826775E-01    0.798428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08610632     iterations=    11 aa     0.441225        -1.57628         2.44686    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50235710     iterations=    13 aa      1.15120       -0.126358        -1.34439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39192412     iterations=    11 aa      2.78284         1.34809        -1.37126    
guidesymopt> BEST orientation guidesym value     -20.50235710     for aa      1.151199225       -0.1263580999        -1.344387099     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1187397     RMS=    0.5326274319E-02
guidesymcheck> mean and sd:         0.4826992699        0.3489284838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4703663234        0.3162469604 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53971 E=    -119.529360831664     steps=   73 RMS= 0.78062E-02 Markov E=    -121.118739671097     t=     3260.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53972 E=    -119.855395156230     steps=  133 RMS= 0.72967E-02 Markov E=    -121.118739671097     t=     3260.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53973 E=    -120.063528671789     steps=   85 RMS= 0.79946E-02 Markov E=    -121.118739671097     t=     3260.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53974 E=    -119.780779041700     steps=  177 RMS= 0.72827E-02 Markov E=    -121.118739671097     t=     3260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53975 E=    -121.281933035209     steps=   93 RMS= 0.79471E-02 Markov E=    -121.118739671097     t=     3260.2
guidesymopt> initial guidesym value for identity orientation=    -20.10136876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47992557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37542255     iterations=    12 aa    -0.726804        0.810263       -0.553808E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17897153     iterations=    10 aa    -0.577938         2.94965       -0.404495E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37542255     iterations=     9 aa      2.16388         1.24232         1.46625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82539166     iterations=    13 aa    -0.296298        0.140643       -0.735432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12607857     iterations=     8 aa      1.12756       -0.999462        -1.13567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84161878     iterations=    12 aa    -0.265844        0.426313       -0.681597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44589190     iterations=    21 aa     -2.33471        -1.31893         1.24566    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43259890     iterations=    19 aa     -1.07521       -0.520295E-01    -1.44805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44589190     iterations=    11 aa     0.671092       -0.584721        0.230029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43259890     iterations=     8 aa    -0.464780       -0.866074        0.434979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43259890     iterations=    10 aa    -0.289740       -0.961116        0.800897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02446004     iterations=    18 aa     -1.77747       -0.856067         1.31787    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47992557     iterations=     8 aa     0.487162         1.00961        0.914408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44589190     iterations=     8 aa    -0.145464       -0.994244        -1.62295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12607857     iterations=     9 aa      1.40610        0.432054E-01    0.104776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14643639     iterations=    19 aa    -0.237507        0.791059         2.16192    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47992557     iterations=    14 aa     -1.35292        -1.57837        0.307257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44589190     iterations=     8 aa     0.314082       -0.852207       -0.704224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43259890     iterations=     9 aa     -2.01226         1.88445         1.46011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13132396     iterations=     7 aa      1.01625         2.37204         1.12963    
guidesymopt> BEST orientation guidesym value     -20.47992557     for aa     0.5333015378        0.9764172373        0.8245632243     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2819330     RMS=    0.7947068604E-02
guidesymcheck> mean and sd:         0.4921604520        0.3891912474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.7319363167        1.7319363167       -3.3828444073
guidesymcheck> mean and sd:         0.4910318138        0.3605920919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53976 E=    -121.281692186609     steps=   56 RMS= 0.69670E-02 Markov E=    -121.281933035209     t=     3260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53977 E=    -120.266440375888     steps=  124 RMS= 0.66023E-02 Markov E=    -121.281692186609     t=     3260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53978 E=    -121.166980306778     steps=   84 RMS= 0.64241E-02 Markov E=    -121.281692186609     t=     3260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53979 E=    -120.040013265112     steps=  150 RMS= 0.78211E-02 Markov E=    -121.281692186609     t=     3260.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53980 E=    -120.581476188122     steps=  107 RMS= 0.76482E-02 Markov E=    -121.281692186609     t=     3260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53981 E=    -120.485115266038     steps=  158 RMS= 0.75921E-02 Markov E=    -121.281692186609     t=     3260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53982 E=    -121.169174943376     steps=   92 RMS= 0.66967E-02 Markov E=    -121.281692186609     t=     3260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53983 E=    -121.423533075409     steps=   96 RMS= 0.74961E-02 Markov E=    -121.281692186609     t=     3260.8
guidesymopt> initial guidesym value for identity orientation=    -20.14296918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38707603    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48640684     iterations=     7 aa      1.04134        -1.03435        -2.42312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16158831     iterations=     7 aa    -0.561507        0.697235        -2.85406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16158831     iterations=    10 aa      2.57715       -0.742972       -0.646325    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88877405     iterations=    13 aa    -0.320717       -0.748769E-01    0.612421    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48640684     iterations=    27 aa     0.938426E-02     1.23984         1.69756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81991001     iterations=     9 aa     0.606864        -1.56025        0.843681    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49647049     iterations=    11 aa     -2.22029        -1.71557         1.30229    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51848949     iterations=     8 aa    -0.298328       -0.934371        0.780487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06503140     iterations=    14 aa     -1.29581         1.23021       -0.398559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98010569     iterations=    15 aa      2.53150        0.917848         1.98382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49647049     iterations=     8 aa     0.616407       -0.615419        0.133092    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.51848949     iterations=    18 aa    -0.873536       -0.433436       -0.695958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06503140     iterations=    10 aa      1.10988       -0.814248       -0.250349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48640684     iterations=    14 aa     -1.81735         1.78557        -1.49233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13535014     iterations=    18 aa    -0.873241E-01    0.835586         1.98556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28823584     iterations=    10 aa    -0.800467        0.486711        0.300662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74929642     iterations=     7 aa    -0.573354        0.655226E-01   -0.406963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16158831     iterations=     9 aa      2.47990        0.629985       -0.274645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48640684     iterations=    21 aa     0.283407         1.12886         1.28181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13535014     iterations=    12 aa     0.241018        0.704460         1.16544    
guidesymopt> BEST orientation guidesym value     -20.51848949     for aa    -0.2983283226       -0.9343705265        0.7804868874     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4235331     RMS=    0.7496053343E-02
guidesymcheck> mean and sd:         0.4419871635        0.2938279220 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4688928579        0.3441334064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5505405311        2.5666366845       -3.6493704982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53984 E=    -120.319414543977     steps=   83 RMS= 0.62948E-02 Markov E=    -121.423533075409     t=     3260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53985 E=    -121.062877193227     steps=   67 RMS= 0.63624E-02 Markov E=    -121.423533075409     t=     3260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53986 E=    -121.163971317512     steps=   63 RMS= 0.75656E-02 Markov E=    -121.423533075409     t=     3260.9
guidesymopt> initial guidesym value for identity orientation=    -20.00242980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47679275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13080289     iterations=     8 aa     0.126158       -0.274870E-01     1.60546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08360531     iterations=     8 aa     0.287183        -1.80636        -2.21456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86913509     iterations=     7 aa     -1.78260       -0.852473         1.25283    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47679275     iterations=    12 aa     -2.04384         1.56920        -1.33796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13080289     iterations=    10 aa     0.143263        0.149924E-01     2.24200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15956412     iterations=     7 aa     -2.60708       -0.355853       -0.334583E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07288216     iterations=     9 aa     0.940902E-02   -0.569497       -0.493201    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53228147     iterations=    10 aa     -1.04756       -0.123261E-01    -1.54450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02879333     iterations=     5 aa    -0.301346E-01    -1.32648        -2.80988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01818359     iterations=    12 aa     0.752299        -1.76323        0.312666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14170497     iterations=    18 aa    -0.807425       -0.826027        0.497803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69392703     iterations=    16 aa     0.959077         1.65300       -0.823306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08360531     iterations=     8 aa     -1.62871        0.816407       -0.642424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30760075     iterations=     9 aa     -1.23971       -0.157730         1.69984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22683601     iterations=    16 aa     -1.61254         1.57197        0.490524E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14170497     iterations=    15 aa     -1.01182         1.15443        -2.34205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26490278     iterations=     8 aa    -0.962504        0.128640         1.05614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08360531     iterations=    23 aa      1.35096        0.247960        0.331856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02879333     iterations=     6 aa    -0.460930        -2.70815         1.28651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86913509     iterations=     9 aa     -1.22238         1.34015       -0.539000    
guidesymopt> BEST orientation guidesym value     -20.53228147     for aa     -1.047559761       -0.1232608473E-01    -1.544501932     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1639713     RMS=    0.7565582879E-02
guidesymcheck> mean and sd:         0.4535656171        0.3323191316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5648161759        1.5648161759       -3.5380444973
guidesymcheck> mean and sd:         0.4500242598        0.3240833892 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53987 E=    -119.603890867747     steps=   82 RMS= 0.52027E-02 Markov E=    -121.163971317512     t=     3261.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53988 E=    -119.643486591463     steps=   81 RMS= 0.76588E-02 Markov E=    -121.163971317512     t=     3261.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53989 E=    -121.352183231551     steps=   74 RMS= 0.77459E-02 Markov E=    -121.163971317512     t=     3261.1
guidesymopt> initial guidesym value for identity orientation=    -20.01851361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63951046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26093379     iterations=    11 aa     -2.00047         1.55674        -1.42280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75464969     iterations=     8 aa     -1.22443        -1.23454        -2.18882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40274278     iterations=    12 aa     0.990131        0.131861         1.67838    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98612292     iterations=    16 aa     0.282301       -0.529430        -2.44597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11203364     iterations=    12 aa      1.93574         2.54836       -0.404910E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74148338     iterations=    14 aa     -1.35592        0.432060       -0.215598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85014239     iterations=     9 aa      2.02075         1.39130        0.562627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26151464     iterations=    12 aa     0.946015        0.536798       -0.175616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67070642     iterations=    17 aa      1.55376         1.09769       -0.779138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05903993     iterations=     9 aa      1.39933        0.330670         1.18713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15079118     iterations=     8 aa      1.38799        -1.58217        0.293226E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26093379     iterations=    18 aa     -1.45630        -1.51061        0.157786    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63951046     iterations=     7 aa      1.49220         1.64770       -0.263372E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11203364     iterations=    15 aa     0.289971E-01    0.618544E-01     1.23394    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15079118     iterations=    22 aa     -1.26343        -2.12790        -1.33154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26093379     iterations=    15 aa      1.14331       -0.635460        -2.09505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40274278     iterations=    20 aa     0.305632       -0.851076       -0.847657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13562051     iterations=    14 aa    -0.307369        -1.82681       -0.702676    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63951046     iterations=    12 aa      2.42405       -0.264245       -0.993231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05903993     iterations=     8 aa    -0.309530         1.99529        -1.28581    
guidesymopt> BEST orientation guidesym value     -20.63951046     for aa      1.492198644         1.647697400       -0.2633720516E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3521832     RMS=    0.7745924039E-02
guidesymcheck> mean and sd:         0.4143441889        0.2824996960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4130410072        1.4130410072       -3.2155590477
guidesymcheck> mean and sd:         0.4211759456        0.2815068300 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53990 E=    -121.352756453696     steps=   74 RMS= 0.70427E-02 Markov E=    -121.352183231551     t=     3261.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53991 E=    -120.896454954482     steps=  117 RMS= 0.62023E-02 Markov E=    -121.352756453696     t=     3261.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53992 E=    -120.183222075575     steps=  164 RMS= 0.72592E-02 Markov E=    -121.352756453696     t=     3261.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53993 E=    -119.612868417916     steps=   70 RMS= 0.78027E-02 Markov E=    -121.352756453696     t=     3261.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53994 E=    -121.361471617541     steps=   88 RMS= 0.52972E-02 Markov E=    -121.352756453696     t=     3261.4
guidesymopt> initial guidesym value for identity orientation=    -20.01084656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69953339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18196744     iterations=     9 aa    -0.974854       -0.932941         2.63680    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18203979     iterations=     8 aa      2.32751        0.580387         1.87312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37025734     iterations=    15 aa     0.857779       -0.304433        0.787560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07650079     iterations=    10 aa     -3.03287       -0.553346       -0.315580E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69953339     iterations=     8 aa     0.350338        -1.07168         1.86731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62956655     iterations=     8 aa      1.95287        0.202377        0.693138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87752817     iterations=     8 aa    -0.962528E-01     1.90455       -0.768107    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18203979     iterations=     7 aa      1.12378         1.13191        -1.81995    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18380307     iterations=    18 aa     -2.27069        -1.65665        -1.57108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16718018     iterations=    11 aa     -1.23812        -1.67908        -1.00916    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69953339     iterations=    10 aa    -0.515142       -0.804574        0.256220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18196744     iterations=    11 aa    -0.776712        0.535505        0.190431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18380307     iterations=     9 aa     -1.20373       -0.751751         2.50156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18203979     iterations=     9 aa     -1.84571       -0.687472         2.51300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37025734     iterations=     7 aa    -0.582991         2.25088       -0.579467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73594238     iterations=    19 aa     -1.59155       -0.681976        -2.07937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37025734     iterations=    10 aa     0.998237        0.660120         2.46360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37025734     iterations=    11 aa      1.20458         2.34655        -1.19769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08104156     iterations=    11 aa      1.27898        0.762577        0.947540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37025734     iterations=    14 aa     0.541544       -0.703809       -0.283054    
guidesymopt> BEST orientation guidesym value     -20.69953339     for aa     0.5830399456        -1.059514002         2.194570579     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3614716     RMS=    0.5297224059E-02
guidesymcheck> mean and sd:         0.4137125566        0.2809026562 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378952566        0.3298136378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4662861581        1.6723284612       -3.4744700328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53995 E=    -120.797987895106     steps=   93 RMS= 0.74457E-02 Markov E=    -121.361471617541     t=     3261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53996 E=    -120.570197831843     steps=  146 RMS= 0.60376E-02 Markov E=    -121.361471617541     t=     3261.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53997 E=    -121.027202021508     steps=  118 RMS= 0.70698E-02 Markov E=    -121.361471617541     t=     3261.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53998 E=    -121.038055703477     steps=  112 RMS= 0.53339E-02 Markov E=    -121.361471617541     t=     3261.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      53999 E=    -120.105381807724     steps=  113 RMS= 0.73332E-02 Markov E=    -121.361471617541     t=     3261.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54000 E=    -121.309884586660     steps=  122 RMS= 0.60408E-02 Markov E=    -121.361471617541     t=     3261.9
guidesymopt> initial guidesym value for identity orientation=    -20.06596819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85972558    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38354238     iterations=    19 aa     0.103239         2.41177       -0.855626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38354238     iterations=    21 aa     -2.38600       -0.894071         1.09603    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11705224     iterations=    12 aa     0.513595         2.19655        -1.74867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42112686     iterations=    16 aa    -0.967476        0.848419         1.29655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39061250     iterations=    13 aa      1.00601        -1.16026        -2.44317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14156711     iterations=     7 aa     0.400211       -0.174601        -1.11376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20337686     iterations=     6 aa     0.310601E-01    0.750298E-01     1.68224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42112686     iterations=    10 aa     0.334876E-01    -1.96021       -0.118840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91522238     iterations=     8 aa     -2.06871       -0.979064        0.602897    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27370975     iterations=    13 aa    -0.545175        0.722466       -0.384778    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85972558     iterations=    12 aa      2.18365        0.667565       -0.646467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39061250     iterations=    11 aa     -1.79361         1.69313        -1.48484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42112686     iterations=     8 aa     0.542094        -1.88919        0.225943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22800477     iterations=    10 aa     -1.21971       -0.686291         2.41248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38354238     iterations=    17 aa      1.01711        0.563375         2.34155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52444498     iterations=    11 aa      2.33927       -0.778153       -0.946127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39061250     iterations=     7 aa    -0.512144         1.40112         2.34631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14156711     iterations=    15 aa     0.117238       -0.622061        -3.01254    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85972558     iterations=     7 aa      2.40617       -0.129524       -0.988380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38354238     iterations=     7 aa     -2.07271        0.949852        0.364111    
guidesymopt> BEST orientation guidesym value     -20.85972558     for aa      2.406167606       -0.1295235529       -0.9883796295     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3098846     RMS=    0.6040789113E-02
guidesymcheck> mean and sd:         0.3875029033        0.2746380591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.2389481740        1.2389481740       -3.4490858502
      30        1.3775713213        1.3775713213       -3.1974894505
guidesymcheck> suggest replacing atom       30 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54001 E=     -120.0013125862 steps=   59 RMS= 0.60388E-02                               t=     3261.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54002 E=     -121.2695804431 steps=   52 RMS= 0.67847E-02                               t=     3262.0
guidesymcheck> mean and sd:         0.3763742234        0.2500285983 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54003 E=    -120.878872828993     steps=  112 RMS= 0.74791E-02 Markov E=    -121.309884586660     t=     3262.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54004 E=    -120.927534586165     steps=   99 RMS= 0.79992E-02 Markov E=    -121.309884586660     t=     3262.1
guidesymopt> initial guidesym value for identity orientation=    -20.05396238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96173960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19771471     iterations=    10 aa    -0.584483        0.617557       -0.199651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30801510     iterations=    15 aa     -1.10512        -1.72705        0.476694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33519915     iterations=    12 aa    -0.732840        0.294141        -1.68235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30801510     iterations=    15 aa    -0.358213         1.36607         2.09248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30801510     iterations=    16 aa     0.344665        -2.28593         1.29580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19177763     iterations=     8 aa    -0.693668        -2.78830        0.530216    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96173960     iterations=    14 aa    -0.600802         2.33881        0.931478    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96173960     iterations=    11 aa      2.43417       -0.735954E-01   -0.973184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92165710     iterations=     9 aa     -1.73631        -1.55129        0.970397    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96173960     iterations=    18 aa     0.658042         2.15826        0.385747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19771471     iterations=    10 aa     0.257200         1.00840        -2.06696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44277009     iterations=    19 aa      2.71490         1.48302        -1.42750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23048434     iterations=    11 aa     -1.49291        -1.03303        0.916656    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96173960     iterations=    14 aa    -0.767136       -0.522946       -0.596458    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96173960     iterations=    14 aa     -1.12137        0.468178        -2.39254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23048434     iterations=    10 aa     0.911994        -1.33099        -1.52603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87225609     iterations=    12 aa     0.404786       -0.173587         1.90459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83858578     iterations=     8 aa    -0.652119       -0.238226E-01    0.847045E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38854393     iterations=    10 aa      2.36203       -0.373614         1.54908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21921483     iterations=    12 aa      1.77420        -1.40395        0.219786    
guidesymopt> BEST orientation guidesym value     -20.96173960     for aa     -1.121372628        0.4681784974        -2.392538279     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9275346     RMS=    0.7999177273E-02
guidesymcheck> mean and sd:         0.3627549054        0.2747547535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2782128450        1.2782128450       -3.3467351984
guidesymcheck> mean and sd:         0.4073638372        0.4002246750 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.4678149301        3.2284129753       -3.1276560624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54005 E=    -118.933900815624     steps=   97 RMS= 0.70202E-02 Markov E=    -120.927534586165     t=     3262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54006 E=    -120.707032369973     steps=   50 RMS= 0.77243E-02 Markov E=    -120.927534586165     t=     3262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54007 E=    -120.076299480577     steps=   65 RMS= 0.73193E-02 Markov E=    -120.927534586165     t=     3262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54008 E=    -120.009395908490     steps=   88 RMS= 0.68405E-02 Markov E=    -120.927534586165     t=     3262.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54009 E=    -120.642909340723     steps=   60 RMS= 0.74683E-02 Markov E=    -120.927534586165     t=     3262.3
guidesymopt> initial guidesym value for identity orientation=    -20.16547297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21655309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32352708     iterations=    16 aa      1.95285       -0.969239        0.286238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89201717     iterations=    10 aa     -2.58094       -0.646126E-01    0.192036    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21655309     iterations=    12 aa     0.439531         2.23694        0.471864    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21655309     iterations=    11 aa     0.276851E-01   -0.970157         1.22754    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01498427     iterations=     8 aa     0.409148        -1.15832        -1.99748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39287836     iterations=     9 aa      1.57845         2.75768       -0.192612    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21655309     iterations=    20 aa    -0.366040       -0.835390        0.410851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19738615     iterations=     7 aa     -1.75021        -1.05817         1.44554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53971644     iterations=    12 aa     0.910312       -0.297900        0.799352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98932403     iterations=    15 aa     -1.77167         2.32887        0.323708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32922942     iterations=    11 aa      1.16756       -0.291876E-01    -1.41238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32922942     iterations=    15 aa     -1.24126        -1.67922        0.208987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36635554     iterations=     7 aa      1.34774       -0.550546       -0.602643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43663127     iterations=    15 aa      2.48513        0.782395E-01   -0.427849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39287836     iterations=     8 aa     -2.36067        -1.94061        0.150517    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21655309     iterations=     7 aa     0.386135       -0.993203         1.84969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32352708     iterations=     8 aa      1.26680        -1.77291       -0.274388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39287836     iterations=    16 aa     0.128224        0.318101E-01    0.861032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08037161     iterations=    11 aa     0.929415        -1.69072        -1.06228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05835511     iterations=    13 aa     -1.49402       -0.477247        -1.76590    
guidesymopt> BEST orientation guidesym value     -21.21655309     for aa     0.4395311082         2.236942605        0.4718638332     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6429093     RMS=    0.7468296220E-02
guidesymcheck> mean and sd:         0.4049113683        0.4136115695 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6653849601        1.6653849601       -3.3266250231
      24        2.4482826264        2.4482826264       -3.1048042435
guidesymcheck> suggest replacing atom       24 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54010 E=     -120.2425989084 steps=   83 RMS= 0.42705E-02                               t=     3262.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54011 E=     -119.9448825925 steps=   89 RMS= 0.73758E-02                               t=     3262.4
guidesymcheck> mean and sd:         0.3681032608        0.3065869131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5050988167        2.3796254422       -3.4601807580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54012 E=    -119.168162546344     steps=  127 RMS= 0.71858E-02 Markov E=    -120.642909340723     t=     3262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54013 E=    -120.663717963933     steps=   82 RMS= 0.76598E-02 Markov E=    -120.642909340723     t=     3262.6
guidesymopt> initial guidesym value for identity orientation=    -20.15203688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37187261    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37187261     iterations=    11 aa      2.64276        -1.90300        0.925053E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40545890     iterations=    10 aa     -2.10578        -1.28084        -1.63195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18679011     iterations=    26 aa     0.790800       -0.482992        0.850442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89785705     iterations=     7 aa     0.643392         2.91727       -0.898093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15014590     iterations=    10 aa     -1.03689         1.51638       -0.377153E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04717066     iterations=    26 aa    -0.900240       -0.317794        -1.14043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53675728     iterations=    11 aa    -0.645309         2.17818       -0.594928    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04717066     iterations=    20 aa     0.491564       -0.971865         1.99661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12027823     iterations=    15 aa     -1.99978        -1.79955        -1.13263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37187261     iterations=     7 aa     0.129852        0.258970E-01    0.733555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41792768     iterations=    19 aa     -1.98995        -1.13854        -1.40885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39246129     iterations=    14 aa      1.42520        -1.75655       -0.558239E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37187261     iterations=    15 aa     -3.01287        0.598635E-01    0.293018E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53675728     iterations=    14 aa    -0.514284         2.22938       -0.658723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53675728     iterations=     9 aa      1.46668         2.24499        -1.33949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53675728     iterations=    11 aa     -2.34794       -0.709840         1.06549    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04717066     iterations=    18 aa     0.741000         2.13542        0.304711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40248305     iterations=     8 aa      1.11523        -1.00738        -2.33075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35432580     iterations=     6 aa     0.389948         1.85674         2.13803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12027823     iterations=     9 aa     0.869271        0.702737        -2.48550    
guidesymopt> BEST orientation guidesym value     -21.04717066     for aa    -0.9002401896       -0.3177935317        -1.140434562     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6637180     RMS=    0.7659757324E-02
guidesymcheck> mean and sd:         0.3935322658        0.3304625432 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4150015898        0.4032978619 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        2.4649777312        3.4965000892       -3.1139473482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54014 E=    -119.951093413568     steps=  112 RMS= 0.49286E-02 Markov E=    -120.663717963933     t=     3262.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54015 E=    -121.304534388129     steps=   70 RMS= 0.75405E-02 Markov E=    -120.663717963933     t=     3262.7
guidesymopt> initial guidesym value for identity orientation=    -19.89998053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80356129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30083758     iterations=     7 aa      1.14608        -1.68928        0.682792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80356129     iterations=    15 aa      2.48068       -0.854113        -1.21495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38819633     iterations=    17 aa      1.04159        0.240478         1.78744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03888331     iterations=    12 aa      1.57876        0.328158         1.91165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08095696     iterations=    10 aa      1.35238       -0.265228        0.461951    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80356129     iterations=    11 aa    -0.367587         2.34936        0.806553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03590244     iterations=    10 aa    -0.323295        -3.10990        0.155246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77241683     iterations=    13 aa    -0.585307       -0.488959         1.42712    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05836590     iterations=    13 aa     -1.42547        0.125423        0.242376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09473192     iterations=     6 aa     -1.16356       -0.792033        0.664894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05836590     iterations=     9 aa      1.22118        -1.31421       -0.860052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18793953     iterations=     9 aa     -1.93905         2.14686       -0.464821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82758839     iterations=     9 aa      1.85778        0.445616        -1.48332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83171745     iterations=    15 aa    -0.240499        -2.67120       -0.379608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77241683     iterations=    20 aa    -0.596331        0.428447        -1.09662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38819633     iterations=    24 aa     0.931074       -0.220609        0.950089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94402793     iterations=    12 aa    -0.283004E-01   -0.927787        -1.01598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05836590     iterations=     9 aa    -0.196054         1.76509        -1.93122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20444214     iterations=     6 aa     -1.81369        -2.01844        -1.29315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20444214     iterations=    12 aa     -1.08877       -0.441811         2.32906    
guidesymopt> BEST orientation guidesym value     -20.80356129     for aa      2.270929877        0.5986085552       -0.7231092921     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3045344     RMS=    0.7540494234E-02
guidesymcheck> mean and sd:         0.3771390976        0.2998711681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3623407535        1.3623407535       -3.4733111982
guidesymcheck> mean and sd:         0.4018270453        0.3264070328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5393285365        2.9016692899       -3.4733111982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54016 E=    -120.942037169311     steps=  136 RMS= 0.73130E-02 Markov E=    -121.304534388129     t=     3262.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54017 E=    -120.012673978706     steps=   84 RMS= 0.79086E-02 Markov E=    -121.304534388129     t=     3262.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54018 E=    -120.169323290028     steps=  121 RMS= 0.72052E-02 Markov E=    -121.304534388129     t=     3262.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54019 E=    -120.323802961345     steps=   81 RMS= 0.53731E-02 Markov E=    -121.304534388129     t=     3263.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54020 E=    -120.524489760654     steps=  124 RMS= 0.62305E-02 Markov E=    -121.304534388129     t=     3263.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54021 E=    -120.150370016278     steps=   85 RMS= 0.50094E-02 Markov E=    -121.304534388129     t=     3263.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54022 E=    -120.536878389696     steps=   66 RMS= 0.69148E-02 Markov E=    -121.304534388129     t=     3263.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54023 E=    -120.495340661594     steps=   61 RMS= 0.79295E-02 Markov E=    -121.304534388129     t=     3263.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54024 E=    -120.587511357448     steps=  114 RMS= 0.76032E-02 Markov E=    -121.304534388129     t=     3263.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54025 E=    -121.304423721804     steps=   68 RMS= 0.79538E-02 Markov E=    -121.304534388129     t=     3263.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54026 E=    -119.533327560052     steps=   96 RMS= 0.64914E-02 Markov E=    -121.304423721804     t=     3263.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54027 E=    -121.532757065830     steps=   88 RMS= 0.72003E-02 Markov E=    -121.304423721804     t=     3263.4
guidesymopt> initial guidesym value for identity orientation=    -19.82910146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63307064    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40022586     iterations=    15 aa    -0.849324         2.11475       -0.483274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01092185     iterations=    15 aa      1.77851        -1.06026        0.967635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07264744     iterations=     9 aa     0.732585E-01    -1.37940       -0.930512    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63307064     iterations=    13 aa     0.428600       -0.959360         1.87696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06136596     iterations=     8 aa      1.20326        0.239490         2.34846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87464325     iterations=     8 aa     0.745383       -0.653735        -1.03018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02463391     iterations=     9 aa      1.36286       -0.266847       -0.325788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84907525     iterations=     7 aa      2.08991        0.157607        -1.55659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06136596     iterations=    22 aa    -0.822474         2.05336       -0.101617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20545150     iterations=    10 aa     0.232363E-01    0.563665         2.74827    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63307064     iterations=    17 aa    -0.494558         2.34742        0.822285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16730828     iterations=    18 aa     -1.64622        -1.41899        -1.15699    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63307064     iterations=    19 aa    -0.324994       -0.834592        0.419788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36506843     iterations=    14 aa    -0.470597       -0.769969        0.632567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34635227     iterations=    13 aa     0.232368        -2.30576       -0.621052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79120597     iterations=     9 aa     0.525501         1.68498       -0.364322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01092185     iterations=     9 aa      2.48642        0.757294         1.78564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76483697     iterations=    10 aa      2.63074        0.230368E-01   -0.120115E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37622405     iterations=    15 aa     -2.05159       -0.324210       -0.484553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80626690     iterations=    14 aa      1.40674         1.88128        0.872427    
guidesymopt> BEST orientation guidesym value     -20.63307064     for aa    -0.3249939432       -0.8345920811        0.4197875060     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5327571     RMS=    0.7200316692E-02
guidesymcheck> mean and sd:         0.4288341115        0.3182279571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4169291887        1.4169291887       -3.4075096037
guidesymcheck> mean and sd:         0.4314555490        0.3137487319 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54028 E=    -121.533416341114     steps=   58 RMS= 0.76428E-02 Markov E=    -121.532757065830     t=     3263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54029 E=    -119.743791022664     steps=  158 RMS= 0.78570E-02 Markov E=    -121.533416341114     t=     3263.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54030 E=    -121.035425973413     steps=   60 RMS= 0.63797E-02 Markov E=    -121.533416341114     t=     3263.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54031 E=    -120.992825042275     steps=  121 RMS= 0.79516E-02 Markov E=    -121.533416341114     t=     3263.6
guidesymopt> initial guidesym value for identity orientation=    -19.61214229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20447065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48555969     iterations=    10 aa     -2.25882        0.456854        -1.04801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94454314     iterations=    18 aa      2.45216        -1.02654       -0.695603    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57940263     iterations=    10 aa      2.43342        -1.38688        -1.31841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15135309     iterations=    15 aa    -0.386976        -1.07520        -2.18054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19371872     iterations=    10 aa     0.784978        -2.25374       -0.807468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81121513     iterations=     7 aa      1.13075         1.15441        -1.19175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58880759     iterations=    14 aa     -1.81604       -0.249593        -1.57958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63034076     iterations=     7 aa      1.53376        0.967157         1.17070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83284836     iterations=     6 aa     0.390798         2.16741        -1.72930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15135309     iterations=    17 aa      1.02500        0.450242         2.08931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89645111     iterations=    10 aa     0.159847        0.216848E-01     1.34658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15135309     iterations=    19 aa     0.731443E-01   -0.993786        -1.42823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48555969     iterations=    11 aa      2.10004        -1.89850         1.60673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94045081     iterations=     8 aa     -1.28297        0.575521         1.88964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15135309     iterations=    17 aa      1.24515         2.34354        -1.25551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61637013     iterations=     7 aa     -1.31655        0.982614        -1.32126    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48555969     iterations=    12 aa      1.13718       -0.528877E-01    -1.38367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15135309     iterations=    13 aa    -0.334856         2.32311       -0.737946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89645111     iterations=     8 aa     0.289538E-01   -0.166940        -1.71501    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57940263     iterations=    11 aa    -0.295393       -0.838063        0.435278    
guidesymopt> BEST orientation guidesym value     -20.57940263     for aa    -0.2953932752       -0.8380627884        0.4352782301     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9928250     RMS=    0.7951632677E-02
guidesymcheck> mean and sd:         0.4120728556        0.3439227933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8098027810        1.8098027810       -3.3188919136
guidesymcheck> mean and sd:         0.4591820901        0.4606206648 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.8017119372        2.9712992845       -3.5612068792
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54032 E=    -121.032435452259     steps=  100 RMS= 0.77961E-02 Markov E=    -120.992825042275     t=     3263.7
guidesymopt> initial guidesym value for identity orientation=    -19.91009992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15897008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92556370     iterations=    23 aa     -2.69292       -0.790626        0.110871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05815846     iterations=    10 aa     -1.35588        -1.56107        -1.02086    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.19990010     iterations=    18 aa      1.10916        -1.09254        -1.29512    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67769434     iterations=    15 aa    -0.779618        0.503617        0.245800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02028889     iterations=    10 aa     -1.51007        0.949559         1.57885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40517462     iterations=    13 aa      1.16409       -0.694182        -2.25719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22683582     iterations=    14 aa     -1.21299        0.242124        -1.50963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19990010     iterations=    13 aa     -1.50801        0.989452       -0.876070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22683582     iterations=    17 aa      2.13400       -0.841299        -1.21302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13099920     iterations=     7 aa      3.17538        0.646638       -0.127480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80313948     iterations=     8 aa    -0.472668         2.48376        -1.56375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09360975     iterations=     8 aa    -0.906937        0.667623         2.58059    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.67769434     iterations=    32 aa     -2.07392        -2.01154        -1.43506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95589909     iterations=    16 aa     -2.65959       -0.266553        0.684490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85889162     iterations=    12 aa      1.29106        0.998149        -1.04993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19990010     iterations=    18 aa     -1.57683        0.821023       -0.732387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95589909     iterations=    10 aa     -2.65974       -0.271418        0.685616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19990010     iterations=    10 aa    -0.915254         1.81212        -1.57358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50430566     iterations=     8 aa    -0.253162       -0.863541        0.548042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50430566     iterations=    14 aa      2.46290        0.759606E-01   -0.960467    
guidesymopt> BEST orientation guidesym value     -20.67769434     for aa     -2.073922181        -2.011538773        -1.435056208     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0324355     RMS=    0.7796052050E-02
guidesymcheck> mean and sd:         0.4116756542        0.3283444649 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.4427313580        1.4427313580       -3.9957825625
      48        1.9829479389        1.9829479389       -3.6369567293
guidesymcheck> suggest replacing atom       48 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54033 E=     -120.0605600168 steps=   64 RMS= 0.68688E-02                               t=     3263.8
guidesymcheck> suggest replacing atom       46 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54034 E=     -119.9065706366 steps=   70 RMS= 0.73431E-02                               t=     3263.9
guidesymcheck> mean and sd:         0.4020789770        0.2624802682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54035 E=    -119.659353173555     steps=  142 RMS= 0.76015E-02 Markov E=    -121.032435452259     t=     3263.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54036 E=    -119.746101163628     steps=  115 RMS= 0.56514E-02 Markov E=    -121.032435452259     t=     3264.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54037 E=    -120.092423134921     steps=  107 RMS= 0.76839E-02 Markov E=    -121.032435452259     t=     3264.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54038 E=    -120.406219346323     steps=  112 RMS= 0.66384E-02 Markov E=    -121.032435452259     t=     3264.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54039 E=    -121.033306117121     steps=   67 RMS= 0.42081E-02 Markov E=    -121.032435452259     t=     3264.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54040 E=    -119.397092018502     steps=  103 RMS= 0.76692E-02 Markov E=    -121.033306117121     t=     3264.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54041 E=    -121.030642873756     steps=   69 RMS= 0.72069E-02 Markov E=    -121.033306117121     t=     3264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54042 E=    -120.385086807117     steps=  141 RMS= 0.74045E-02 Markov E=    -121.030642873756     t=     3264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54043 E=    -119.667554671160     steps=  128 RMS= 0.73382E-02 Markov E=    -121.030642873756     t=     3264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54044 E=    -120.540379817370     steps=   56 RMS= 0.59269E-02 Markov E=    -121.030642873756     t=     3264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54045 E=    -119.691909649600     steps=  132 RMS= 0.76392E-02 Markov E=    -121.030642873756     t=     3264.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54046 E=    -120.999569606942     steps=   95 RMS= 0.75873E-02 Markov E=    -121.030642873756     t=     3264.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.92202378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33702264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73203054     iterations=     7 aa     0.422244        -1.91107         1.13792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94279316     iterations=    12 aa    -0.678936       -0.465138         1.04752    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64210745     iterations=    11 aa      1.80379        -1.26657        0.119274    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64210745     iterations=    10 aa    -0.332871        -2.40605        -1.03120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09599480     iterations=     9 aa     0.735557        -1.52324        -1.68769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17382116     iterations=    15 aa     0.725716        0.685413        0.775103E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17382116     iterations=    10 aa      1.97918        -2.00143         1.53070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04522587     iterations=     9 aa     0.252531E-01   -0.128703        -1.30592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04522587     iterations=    12 aa      3.09539       -0.998541       -0.794088E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90180622     iterations=    15 aa     -1.45059         2.53835       -0.805948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76982039     iterations=     6 aa     0.774736       -0.694282       -0.973464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30220015     iterations=    12 aa     0.998698        0.688249E-02     1.58079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33101697     iterations=    12 aa    -0.469753        0.935860         1.98826    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64210745     iterations=    23 aa     0.329106        -2.29292       -0.766472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33702264     iterations=    22 aa    -0.577241         2.29682         1.16508    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64210745     iterations=    13 aa     0.439133        -2.25838       -0.716460    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64210745     iterations=    10 aa      1.78242        -1.29526        0.101158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33101697     iterations=    11 aa     -2.07272        -1.05852       -0.506940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33702264     iterations=    20 aa    -0.988673       -0.384587       -0.728957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84311401     iterations=    13 aa    -0.945397       -0.995851E-02     2.31271    
guidesymopt> BEST orientation guidesym value     -20.64210745     for aa      1.782418115        -1.295255789        0.1011581593     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9995696     RMS=    0.7587316388E-02
guidesymcheck> mean and sd:         0.4749702365        0.3926976861 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4531192068        0.3567621433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5563158355        3.0459678046       -3.6432384344
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54047 E=    -121.000079681438     steps=   59 RMS= 0.73272E-02 Markov E=    -120.999569606942     t=     3264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54048 E=    -119.314512797044     steps=  119 RMS= 0.66365E-02 Markov E=    -121.000079681438     t=     3264.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54049 E=    -121.035633255345     steps=   65 RMS= 0.69646E-02 Markov E=    -121.000079681438     t=     3264.7
guidesymopt> initial guidesym value for identity orientation=    -19.81636644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07305761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95834214     iterations=    10 aa     -1.69216       -0.699196        0.693968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32122986     iterations=    12 aa     -1.20918        0.533257        -2.26565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23141006     iterations=     7 aa      1.04612       -0.218265         1.01892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94087961     iterations=     7 aa     0.692766        -1.26867         1.43481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07305761     iterations=     8 aa     0.819183         2.96091       -0.234196    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32122986     iterations=    14 aa      2.18122        0.439003       -0.759484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07305761     iterations=    10 aa     0.161287       -0.456088E-01    0.745152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90036652     iterations=    12 aa     -1.65776       -0.958691        -1.43730    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63539339     iterations=     9 aa      2.30940        0.879753         1.05447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95834214     iterations=     9 aa     -1.77942       -0.725567E-01    0.193590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37573509     iterations=     7 aa     0.696680        -2.30093         1.41886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23072842     iterations=    17 aa      1.43062         2.28234        -1.18388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58457662     iterations=    15 aa    -0.553305         1.41883         1.53894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83932180     iterations=    10 aa     0.316128         1.49880        -1.71593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87997049     iterations=    12 aa     0.292718       -0.598053        -1.69856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97682418     iterations=     7 aa    -0.903401         1.63858        -1.63534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94087961     iterations=    11 aa     -1.05292       -0.851543       -0.916240    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63539339     iterations=    13 aa     -2.45608        -1.79863        -1.45540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06902846     iterations=     9 aa      2.38382        0.186889         1.42892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86678086     iterations=    18 aa      2.16772        -1.04724       -0.444486    
guidesymopt> BEST orientation guidesym value     -20.63539339     for aa      2.309400534        0.8797526508         1.054472118     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0356333     RMS=    0.6964622356E-02
guidesymcheck> mean and sd:         0.4605656025        0.4307626498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.6236428247        2.6236428247       -3.7229876392
guidesymcheck> mean and sd:         0.4158550005        0.3248956348 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54050 E=    -120.271154356475     steps=  120 RMS= 0.49922E-02 Markov E=    -121.035633255345     t=     3264.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54051 E=    -120.240609916183     steps=  104 RMS= 0.75656E-02 Markov E=    -121.035633255345     t=     3264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54052 E=    -119.247595847154     steps=   80 RMS= 0.73764E-02 Markov E=    -121.035633255345     t=     3264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54053 E=    -120.520413840225     steps=  151 RMS= 0.70712E-02 Markov E=    -121.035633255345     t=     3265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54054 E=    -120.370939857597     steps=   71 RMS= 0.76518E-02 Markov E=    -121.035633255345     t=     3265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54055 E=    -119.876054083171     steps=  113 RMS= 0.78583E-02 Markov E=    -121.035633255345     t=     3265.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54056 E=    -119.826260996225     steps=  107 RMS= 0.75693E-02 Markov E=    -121.035633255345     t=     3265.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54057 E=    -120.186679716903     steps=   92 RMS= 0.58279E-02 Markov E=    -121.035633255345     t=     3265.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54058 E=    -118.863374212200     steps=  181 RMS= 0.77295E-02 Markov E=    -121.035633255345     t=     3265.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54059 E=    -119.270581749518     steps=  102 RMS= 0.61209E-02 Markov E=    -121.035633255345     t=     3265.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54060 E=    -119.701395471789     steps=   94 RMS= 0.46709E-02 Markov E=    -121.035633255345     t=     3265.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54061 E=    -121.195188057631     steps=   85 RMS= 0.71684E-02 Markov E=    -121.035633255345     t=     3265.5
guidesymopt> initial guidesym value for identity orientation=    -19.89625635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24736999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90417621     iterations=     7 aa     -1.74317       -0.893891        -1.42178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70966831     iterations=    19 aa    -0.909338         2.35149       -0.785546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92835209     iterations=    15 aa     -1.70631        -2.01032       -0.889524    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24736999     iterations=    26 aa     0.898428        -1.03109         2.45576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73708499     iterations=     8 aa     -1.76502        0.151622        -1.67467    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24736999     iterations=     8 aa    -0.117841        -1.04345         1.00806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93338782     iterations=    19 aa     -2.05582        -1.87422        0.321123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65690914     iterations=    10 aa    -0.553978         1.27571       -0.737347    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.24736999     iterations=    21 aa     -1.04843       -0.242329        -1.23443    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41238068     iterations=    14 aa     0.264193        -2.29055         1.20897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96352721     iterations=     6 aa     0.408098E-01     2.63120         1.02037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08503454     iterations=    12 aa    -0.527980       -0.949633        -2.37020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63001046     iterations=    11 aa     0.709793        -2.77823       -0.237169    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58449020     iterations=     9 aa     0.450633         1.12877        -2.30451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88335105     iterations=    12 aa    -0.771395        -1.74092         1.66473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88335105     iterations=    18 aa      1.33070        0.907191        0.892917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02087680     iterations=    12 aa     -2.21089        -1.11938         1.33895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92468912     iterations=    17 aa      1.37314        0.917198         2.30545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08503454     iterations=    17 aa     -2.34109        0.488000        0.587788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88335105     iterations=    12 aa    -0.585409        -1.89026         1.81503    
guidesymopt> BEST orientation guidesym value     -20.58449020     for aa     0.4506332567         1.128769319        -2.304513980     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1951881     RMS=    0.7168419113E-02
guidesymcheck> mean and sd:         0.4110399754        0.3321452917 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266257165        0.4097045312 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.6474681210        3.7545299627       -3.7037848885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54062 E=    -121.594411512170     steps=   58 RMS= 0.60128E-02 Markov E=    -121.195188057631     t=     3265.6
guidesymopt> initial guidesym value for identity orientation=    -19.99764309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47180996    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47180996     iterations=    14 aa    -0.945630       -0.422216       -0.938976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07334494     iterations=    10 aa     -2.21163         1.81082       -0.379623    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50759882     iterations=    17 aa     -2.14938        0.148830       -0.907588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68248075     iterations=     7 aa    -0.358703       -0.814213E-01     1.82407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98906160     iterations=    11 aa     0.391613        0.343108        0.500100    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70886198     iterations=    11 aa      1.42112        -1.71343       -0.215124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44585417     iterations=    27 aa     -1.02676        -1.91416        0.414075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03898741     iterations=    13 aa     -1.18248        -1.29249         1.21895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50759882     iterations=    18 aa      1.13236        -2.22770         1.52947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50759882     iterations=    13 aa     -2.08906         1.06892        -1.33422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86592775     iterations=     7 aa    -0.904871        -1.19875       -0.124649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08307115     iterations=    13 aa     -1.58002         1.11599        0.142485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47180996     iterations=    15 aa    -0.153519        -1.01981        0.890910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47180996     iterations=    13 aa     0.994331         1.91017        0.182522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44585417     iterations=    14 aa      1.09670        -2.30179         1.33755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03898741     iterations=    18 aa      1.49245       -0.451038       -0.507304    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50759882     iterations=    15 aa     -1.97437       -0.584255       -0.481030    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79571430     iterations=     7 aa      1.84943        -1.16813       -0.736577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98906160     iterations=    10 aa     0.226761        0.509035         1.34345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08307115     iterations=    18 aa     -2.05318        0.117610E-01    0.931696    
guidesymopt> BEST orientation guidesym value     -20.70886198     for aa      1.421123757        -1.713432360       -0.2151239974     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5944115     RMS=    0.6012801360E-02
guidesymcheck> mean and sd:         0.4276918369        0.3826404978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.3960774113        2.3960774113       -3.7307726730
guidesymcheck> mean and sd:         0.4211158506        0.3274430384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54063 E=    -119.769154090923     steps=  139 RMS= 0.64791E-02 Markov E=    -121.594411512170     t=     3265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54064 E=    -121.594105041880     steps=   54 RMS= 0.72791E-02 Markov E=    -121.594411512170     t=     3265.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54065 E=    -121.291529065827     steps=   89 RMS= 0.45250E-02 Markov E=    -121.594105041880     t=     3265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54066 E=    -121.387474652908     steps=   73 RMS= 0.63836E-02 Markov E=    -121.594105041880     t=     3265.8
guidesymopt> initial guidesym value for identity orientation=    -20.28254930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39248821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24176406     iterations=     7 aa     0.572359E-01   -0.677596        -2.43657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75834512     iterations=    26 aa      1.09423       -0.191416        -1.58467    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75834512     iterations=    16 aa     -2.15007         1.34988        -1.29615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16623387     iterations=     8 aa     -1.22222        -1.41846         2.45364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46003387     iterations=    16 aa     0.303366        -1.07547       -0.812045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19793268     iterations=     7 aa     -2.70611       -0.332828        0.714923    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05594449     iterations=    14 aa     0.571844         1.09591        -2.43827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75834512     iterations=    15 aa      1.08008       -0.859621E-01    -1.41713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75834512     iterations=    24 aa    -0.631348         3.19799        -1.53177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12183307     iterations=    10 aa     -2.11240       -0.109921        -1.32919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41846320     iterations=    12 aa     -2.07649        0.693187        0.393693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15680385     iterations=     7 aa     -1.61670         1.44342         1.97473    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05594449     iterations=    18 aa      1.32440        -1.80123       -0.249576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46003387     iterations=    23 aa     0.747800       -0.783416        0.629220E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29566738     iterations=    16 aa    -0.772236        -1.83135       -0.652487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41846320     iterations=    11 aa      2.09043         2.00274        -1.52775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37718728     iterations=    10 aa     -1.61320        -2.65577        0.151119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67567341     iterations=    14 aa     0.918009         1.93239        0.308123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01451224     iterations=    14 aa     -1.10817        -1.07945        0.908548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41240032     iterations=    11 aa     0.417842        -1.24413        0.223635    
guidesymopt> BEST orientation guidesym value     -21.05594449     for aa     0.5718437373         1.095908172        -2.438273775     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3874747     RMS=    0.6383581503E-02
guidesymcheck> mean and sd:         0.4264943131        0.4105324388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.5957948440        2.5957948440       -3.4615618909
guidesymcheck> mean and sd:         0.4110717339        0.4071743679 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        2.0974195697        4.6932144137       -3.4615618909
      48        2.1544796434        3.4725987418       -3.7794186866
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54067 E=     -121.3873459277 steps=   42 RMS= 0.61901E-02                               t=     3265.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54068 E=     -119.8332909596 steps=   52 RMS= 0.71608E-02                               t=     3265.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54069 E=    -119.970431696293     steps=  104 RMS= 0.77554E-02 Markov E=    -121.387474652908     t=     3266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54070 E=    -119.731796427573     steps=   74 RMS= 0.69320E-02 Markov E=    -121.387474652908     t=     3266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54071 E=    -120.556268958458     steps=   91 RMS= 0.75984E-02 Markov E=    -121.387474652908     t=     3266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54072 E=    -120.835844583566     steps=   65 RMS= 0.68557E-02 Markov E=    -121.387474652908     t=     3266.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54073 E=    -119.900572462511     steps=  113 RMS= 0.61076E-02 Markov E=    -121.387474652908     t=     3266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54074 E=    -121.375631480351     steps=   54 RMS= 0.68747E-02 Markov E=    -121.387474652908     t=     3266.2
guidesymopt> initial guidesym value for identity orientation=    -20.22925914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29017879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43392407     iterations=    10 aa    -0.786572         1.96729       -0.433697    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67351442     iterations=    11 aa      2.20194        -1.39517        -1.45088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31953817     iterations=    10 aa    -0.358030         3.07422       -0.174880    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77344044     iterations=    16 aa     0.877022        0.462179       -0.376070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04978552     iterations=    16 aa      1.20812        0.878167         1.20741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67351442     iterations=    12 aa      2.22908        0.238197       -0.850506    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77344044     iterations=     9 aa     0.327678        -2.37876         1.09625    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03945326     iterations=    18 aa    -0.808969        0.448996        0.376010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16704944     iterations=    10 aa     0.348440       -0.244146        -1.23151    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03945326     iterations=    13 aa     -1.03487       -0.307094         1.83236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67351442     iterations=    12 aa      1.09840         1.81585        0.217104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58031595     iterations=    10 aa     0.777813         2.17223        0.650689    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03945326     iterations=    12 aa     0.711945         1.08716        -2.60337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67351442     iterations=    11 aa      1.26645        -2.90153        -1.62074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58031595     iterations=    16 aa      1.24578         1.87833        0.398279    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03945326     iterations=    10 aa    -0.652238        0.648911       -0.136681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98836845     iterations=     6 aa     0.260524        -1.83086         1.78233    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03945326     iterations=    10 aa    -0.380199E-01     1.02414        -1.52005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34176236     iterations=     8 aa      1.54032        -1.05242       -0.407619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67351442     iterations=    18 aa      2.32164       -0.318584        -1.09808    
guidesymopt> BEST orientation guidesym value     -21.03945326     for aa    -0.3801990192E-01     1.024144600        -1.520051840     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3756315     RMS=    0.6874702503E-02
guidesymcheck> mean and sd:         0.4277598798        0.4291617129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.6605206023        2.6605206023       -3.4373449490
guidesymcheck> mean and sd:         0.4172349757        0.4348369763 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        2.2471557744        3.5383684917       -3.7756629434
      13        2.2534808668        4.9140014691       -3.4373449490
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54075 E=     -119.8335614085 steps=   52 RMS= 0.73092E-02                               t=     3266.3
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54076 E=     -121.3765397714 steps=   34 RMS= 0.51587E-02                               t=     3266.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54077 E=    -120.473877300489     steps=   90 RMS= 0.54502E-02 Markov E=    -121.375631480351     t=     3266.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54078 E=    -120.633078602217     steps=   94 RMS= 0.68526E-02 Markov E=    -121.375631480351     t=     3266.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54079 E=    -120.894297024199     steps=   76 RMS= 0.64828E-02 Markov E=    -121.375631480351     t=     3266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54080 E=    -119.683296604519     steps=   81 RMS= 0.73034E-02 Markov E=    -121.375631480351     t=     3266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54081 E=    -120.322692339822     steps=   98 RMS= 0.57114E-02 Markov E=    -121.375631480351     t=     3266.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54082 E=    -118.978904377647     steps=  140 RMS= 0.61106E-02 Markov E=    -121.375631480351     t=     3266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54083 E=    -119.047882046309     steps=  128 RMS= 0.76583E-02 Markov E=    -121.375631480351     t=     3266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54084 E=    -121.635211023676     steps=   99 RMS= 0.54162E-02 Markov E=    -121.375631480351     t=     3266.8
guidesymopt> initial guidesym value for identity orientation=    -20.20477945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38367774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61561849     iterations=    15 aa      1.16919        -2.30321         1.55489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38367774     iterations=    12 aa     0.757408E-01   -0.129265        -1.08261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11164503     iterations=    10 aa    -0.298133        -1.81162       -0.403678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32570738     iterations=    16 aa     -1.02730         1.75953       -0.278977    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10244499     iterations=    12 aa    -0.674525        0.633286       -0.998348E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52802291     iterations=    21 aa    -0.946318       -0.163414       -0.864756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11164503     iterations=     9 aa     -1.57414        0.431008         1.93635    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10244499     iterations=    10 aa     -2.39367        -1.81298        -1.45980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74573943     iterations=    12 aa     0.391717        -2.37936         1.12625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17780400     iterations=    11 aa     0.286754         1.94131         2.08374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38367774     iterations=    16 aa     0.119111       -0.787103E-01   -0.170541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17780400     iterations=    10 aa     -1.57667        0.596185       -0.614971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74573943     iterations=     8 aa      1.01124        0.191284       -0.915562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74573943     iterations=    15 aa    -0.949116E-01    -2.31552        0.932982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21001408     iterations=     7 aa     -2.12360       -0.562868         1.54055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74573943     iterations=    12 aa      1.16559        -2.31831         1.36582    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19110011     iterations=     7 aa     -1.56719        0.205417        0.140635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14593356     iterations=    10 aa     -1.35409        -1.60301       -0.988008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32570738     iterations=    11 aa    -0.246853        -1.25707        -1.66305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23960124     iterations=     6 aa      1.23517         1.58126        -1.15226    
guidesymopt> BEST orientation guidesym value     -21.10244499     for aa     -2.393665752        -1.812980823        -1.459802394     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6352110     RMS=    0.5416225538E-02
guidesymcheck> mean and sd:         0.4094954317        0.4271656083 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.1541307227        2.1541307227       -3.4901005544
      48        2.2541568236        2.2541568236       -3.7967501154
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54085 E=     -121.6345751567 steps=   36 RMS= 0.78378E-02                               t=     3266.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54086 E=     -119.4252036913 steps=   49 RMS= 0.66170E-02                               t=     3266.9
guidesymcheck> mean and sd:         0.4229904632        0.4367829204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.6972230678        4.8513537905       -2.6519182917
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54087 E=    -119.785624752503     steps=   90 RMS= 0.61452E-02 Markov E=    -121.635211023676     t=     3266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54088 E=    -119.846338430027     steps=  103 RMS= 0.79472E-02 Markov E=    -121.635211023676     t=     3267.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54089 E=    -120.373541982782     steps=  115 RMS= 0.62349E-02 Markov E=    -121.635211023676     t=     3267.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54090 E=    -121.633961647841     steps=   50 RMS= 0.78724E-02 Markov E=    -121.635211023676     t=     3267.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54091 E=    -120.271658553249     steps=  141 RMS= 0.54743E-02 Markov E=    -121.633961647841     t=     3267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54092 E=    -120.563246945570     steps=   91 RMS= 0.65554E-02 Markov E=    -121.633961647841     t=     3267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54093 E=    -120.176946843229     steps=   89 RMS= 0.58619E-02 Markov E=    -121.633961647841     t=     3267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54094 E=    -120.597615963321     steps=   76 RMS= 0.72385E-02 Markov E=    -121.633961647841     t=     3267.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54095 E=    -121.635170945705     steps=   52 RMS= 0.66738E-02 Markov E=    -121.633961647841     t=     3267.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54096 E=    -120.905677928692     steps=   81 RMS= 0.75317E-02 Markov E=    -121.635170945705     t=     3267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54097 E=    -120.624693043680     steps=   70 RMS= 0.74860E-02 Markov E=    -121.635170945705     t=     3267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54098 E=    -120.451114947197     steps=   58 RMS= 0.77822E-02 Markov E=    -121.635170945705     t=     3267.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54099 E=    -121.634178410631     steps=   63 RMS= 0.79574E-02 Markov E=    -121.635170945705     t=     3267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54100 E=    -120.953942220508     steps=  105 RMS= 0.49158E-02 Markov E=    -121.634178410631     t=     3267.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54101 E=    -121.635054275848     steps=   81 RMS= 0.60876E-02 Markov E=    -121.634178410631     t=     3267.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54102 E=    -121.150969976526     steps=   58 RMS= 0.75187E-02 Markov E=    -121.635054275848     t=     3267.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54103 E=    -121.376153845596     steps=   85 RMS= 0.59525E-02 Markov E=    -121.635054275848     t=     3267.7
guidesymopt> initial guidesym value for identity orientation=    -20.24128825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32171407    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32862616     iterations=     8 aa     0.546657E-01    0.166227         2.92552    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75963433     iterations=    12 aa      2.58750        -1.63691         1.55872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23248816     iterations=     9 aa     -2.62345       -0.429701        0.256703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12518328     iterations=     8 aa     0.927256        -1.56811        -1.61109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32228297     iterations=     9 aa      1.45545         1.19270        -1.21562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11529234     iterations=    10 aa     0.750794        -2.50379        0.174726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66370549     iterations=    10 aa      1.89980         1.00665       -0.427415    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03155342     iterations=    24 aa     0.871801         3.09162         1.43885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35314328     iterations=    11 aa     -1.29903        0.123693        0.363357    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03155342     iterations=    13 aa     -1.03969        -2.38516        -1.22878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75963433     iterations=    12 aa      1.20120        -2.31351         1.36470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66370549     iterations=     9 aa      1.30411         1.67233        0.696421E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36335410     iterations=     9 aa     -1.33764         1.36700        0.806968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12518328     iterations=    11 aa    -0.186404         2.16844        -2.14383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75963433     iterations=    25 aa     0.130435         1.06887         1.38265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75963433     iterations=    22 aa     0.706061        0.685825        0.146406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17914079     iterations=    11 aa      1.43690         1.22176       -0.741738    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03155342     iterations=    19 aa      2.24149       -0.437536        0.561102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17914079     iterations=    10 aa      2.11491        0.250776        -1.48723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01763400     iterations=    11 aa    -0.475445        -1.81571        -1.98147    
guidesymopt> BEST orientation guidesym value     -21.03155342     for aa     -1.039691250        -2.385161814        -1.228776472     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3761538     RMS=    0.5952540208E-02
guidesymcheck> mean and sd:         0.4190306981        0.4250475454 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.1838132230        2.1838132230       -3.7765273296
      13        2.1937441206        2.1937441206       -3.4371821560
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54104 E=     -119.8333481293 steps=   46 RMS= 0.74181E-02                               t=     3267.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54105 E=     -121.3757891013 steps=   33 RMS= 0.69614E-02                               t=     3267.8
guidesymcheck> mean and sd:         0.4310512624        0.4175086649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.5417120436        4.7354561642       -3.4313425283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54106 E=    -120.528532582573     steps=  120 RMS= 0.70198E-02 Markov E=    -121.376153845596     t=     3267.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54107 E=    -121.387926690256     steps=   53 RMS= 0.59650E-02 Markov E=    -121.376153845596     t=     3267.9
guidesymopt> initial guidesym value for identity orientation=    -20.27637622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33220426    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34870075     iterations=     9 aa    -0.140148        -2.65257        0.648047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02880321     iterations=     8 aa    -0.161470         2.20719         2.00638    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80133837     iterations=    16 aa     -1.28007        -1.75835        0.291039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15191294     iterations=    11 aa     0.970793        -1.53986        -1.57073    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07599578     iterations=    18 aa    -0.989141       -0.757699         2.46967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41318594     iterations=     7 aa      1.87240        0.460339        0.764958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39492663     iterations=    10 aa     -2.22038        0.252395        0.640144    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07599578     iterations=     9 aa     0.167422        -2.36191       -0.832101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23495480     iterations=    14 aa     -2.26091         1.38367       -0.219155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23460158     iterations=     9 aa     -1.52301        0.308955         2.16866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15191294     iterations=    10 aa     -1.57175        0.103304       -0.147704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04661555     iterations=    19 aa    -0.368432         1.78392        -1.24984    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07599578     iterations=    22 aa      2.26317       -0.364437        0.589188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68603747     iterations=    14 aa     -2.96281         1.00462         1.63183    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80133837     iterations=    17 aa      1.04058        0.684439E-01    -1.13855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35050933     iterations=    16 aa     0.847583E-01   -0.659277E-01   -0.800577    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07599578     iterations=    21 aa      2.34678        0.748465         1.03338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11249040     iterations=    10 aa     0.137222        0.517304       -0.646369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23460158     iterations=     7 aa     0.341523         1.18042       -0.647042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80133837     iterations=    31 aa      1.06973       -0.629519E-01    -1.36320    
guidesymopt> BEST orientation guidesym value     -21.07599578     for aa      2.346780626        0.7484648288         1.033380396     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3879267     RMS=    0.5964954311E-02
guidesymcheck> mean and sd:         0.4086564474        0.4175607067 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.1701544803        2.1701544803       -3.7799279792
      13        2.2061414567        2.2061414567       -3.4645481752
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54108 E=     -119.8337460730 steps=   54 RMS= 0.65634E-02                               t=     3267.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54109 E=     -121.3876252688 steps=   38 RMS= 0.59453E-02                               t=     3268.0
guidesymcheck> mean and sd:         0.4258955039        0.4238889556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.6588415034        4.8649829602       -3.4604214647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54110 E=    -121.387541530684     steps=   60 RMS= 0.65477E-02 Markov E=    -121.387926690256     t=     3268.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54111 E=    -120.333623070184     steps=   93 RMS= 0.55006E-02 Markov E=    -121.387541530684     t=     3268.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54112 E=    -119.570716575581     steps=   69 RMS= 0.73558E-02 Markov E=    -121.387541530684     t=     3268.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54113 E=    -121.635266244124     steps=   64 RMS= 0.61254E-02 Markov E=    -121.387541530684     t=     3268.1
guidesymopt> initial guidesym value for identity orientation=    -20.20685823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32830592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20267220     iterations=    10 aa     -1.42974        0.423889         2.10865    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33025350     iterations=    13 aa    -0.192408        0.732547         2.16938    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70754387     iterations=    15 aa     0.864224        0.471546       -0.379659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64089458     iterations=    10 aa    -0.573851         2.24421         1.07283    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05038552     iterations=     8 aa      1.62549        0.621767       -0.955089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27322884     iterations=     8 aa      2.11033        0.923057        -1.72172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64089458     iterations=     7 aa     -1.23656        0.690405        -2.43696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05582212     iterations=     6 aa    -0.381445       -0.284793       -0.144853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52384069     iterations=    21 aa      2.12272        0.719914       -0.328163    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70754387     iterations=    23 aa     0.949567        -1.14431        -2.79439    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70754387     iterations=    10 aa     0.916600        0.381691       -0.572026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22276015     iterations=     9 aa    -0.489737         1.27026        -1.45014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17912206     iterations=    14 aa    -0.381933        -2.03338         1.94708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19857617     iterations=    27 aa      1.58425        0.626836        -1.76158    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70754387     iterations=     9 aa    -0.490643        -2.20556        0.723511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52384069     iterations=    18 aa    -0.450667       -0.836381        0.833341    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09833747     iterations=    10 aa    -0.781459        0.500022        0.241889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64089458     iterations=     7 aa    -0.623195         2.24127         1.09339    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09833747     iterations=    11 aa    -0.816241        0.447733        0.367012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06890101     iterations=    10 aa     0.474044        0.362909        -1.88590    
guidesymopt> BEST orientation guidesym value     -21.09833747     for aa    -0.8162408307        0.4477329689        0.3670115423     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6352662     RMS=    0.6125426894E-02
guidesymcheck> mean and sd:         0.4293486093        0.4336137499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.6551757861        2.6551757861       -3.4884805016
guidesymcheck> mean and sd:         0.4126966549        0.4149591915 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        2.1190437875        4.7742195736       -3.4884805016
      48        2.1557785253        3.5745663004       -3.7961728848
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54114 E=     -121.6333664804 steps=   34 RMS= 0.79126E-02                               t=     3268.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54115 E=     -119.4254309742 steps=   48 RMS= 0.59158E-02                               t=     3268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54116 E=    -119.727691585369     steps=  142 RMS= 0.73160E-02 Markov E=    -121.635266244124     t=     3268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54117 E=    -121.633701227541     steps=   77 RMS= 0.74413E-02 Markov E=    -121.635266244124     t=     3268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54118 E=    -121.634344752106     steps=   63 RMS= 0.76140E-02 Markov E=    -121.633701227541     t=     3268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54119 E=    -120.562872332053     steps=  108 RMS= 0.78320E-02 Markov E=    -121.634344752106     t=     3268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54120 E=    -120.845254978743     steps=   66 RMS= 0.73307E-02 Markov E=    -121.634344752106     t=     3268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54121 E=    -120.742080723841     steps=  106 RMS= 0.61000E-02 Markov E=    -121.634344752106     t=     3268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54122 E=    -119.924890830955     steps=  109 RMS= 0.49367E-02 Markov E=    -121.634344752106     t=     3268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54123 E=    -119.929082357778     steps=   81 RMS= 0.60353E-02 Markov E=    -121.634344752106     t=     3268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54124 E=    -121.634668270363     steps=   54 RMS= 0.76839E-02 Markov E=    -121.634344752106     t=     3268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54125 E=    -120.595413554486     steps=  122 RMS= 0.65558E-02 Markov E=    -121.634668270363     t=     3268.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54126 E=    -120.883352457414     steps=   66 RMS= 0.78632E-02 Markov E=    -121.634668270363     t=     3268.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54127 E=    -120.102693565063     steps=   54 RMS= 0.74961E-02 Markov E=    -121.634668270363     t=     3268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54128 E=    -119.811311718974     steps=   82 RMS= 0.77013E-02 Markov E=    -121.634668270363     t=     3268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54129 E=    -121.135746745430     steps=  103 RMS= 0.76677E-02 Markov E=    -121.634668270363     t=     3268.9
guidesymopt> initial guidesym value for identity orientation=    -20.03216761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16119784    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38667353     iterations=     9 aa     0.956451       -0.534728        -1.70266    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81312259     iterations=    16 aa    -0.893914        0.261223        0.766642    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62923878     iterations=    23 aa      2.26666       -0.276472E-01   -0.997900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26106599     iterations=    13 aa     -1.03768        -1.19771        -2.45050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91579730     iterations=    10 aa     -1.54137        -2.24262       -0.443708    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81312259     iterations=    14 aa     -1.01737       -0.334841         1.86763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26106599     iterations=    14 aa     0.294478        -1.14199       -0.836116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52844824     iterations=    14 aa    -0.357082        -2.27208        0.761218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97797212     iterations=     9 aa     -1.21407       -0.726173         1.57271    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62923878     iterations=    15 aa      1.11521         1.77551        0.193438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26106599     iterations=    18 aa     0.367870E-01     2.13143       -0.922760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52844824     iterations=    14 aa    -0.338560         1.12786         2.07741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52844824     iterations=     8 aa    -0.491343        -2.22745        0.698283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26106599     iterations=    17 aa      1.28392         1.06099         2.59696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32147697     iterations=    19 aa     0.576321         2.38850        -1.23112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01545802     iterations=    14 aa    -0.813034        -1.13583       -0.475560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32147697     iterations=     9 aa    -0.611859        -1.22398        -2.44956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26676544     iterations=    10 aa     -1.22989        -2.26347        0.269069    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96147340     iterations=     7 aa      1.54579       -0.370350        0.123494E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81312259     iterations=    14 aa     0.479847         1.09107        -2.34983    
guidesymopt> BEST orientation guidesym value     -20.81312259     for aa     0.4798469528         1.091071319        -2.349829679     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1357467     RMS=    0.7667679732E-02
guidesymcheck> mean and sd:         0.4521406212        0.4380841365 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4915562964        2.4915562964       -3.6963431683
guidesymcheck> mean and sd:         0.4332678366        0.4278661357 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        2.0348848538        3.6859406627       -3.8415028550
      13        2.4491772410        4.9407335374       -3.6963431683
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54130 E=     -118.7960661566 steps=   52 RMS= 0.72283E-02                               t=     3269.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54131 E=     -121.1505173619 steps=   39 RMS= 0.71270E-02                               t=     3269.0
guidesymcheck> new minimum improves the energy from     -121.1357467     to     -121.1505174    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54132 E=    -120.327562062984     steps=   69 RMS= 0.64986E-02 Markov E=    -121.150517361896     t=     3269.0
guidesymopt> initial guidesym value for identity orientation=    -20.03913099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15641006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65911781     iterations=    13 aa    -0.426412       -0.977586        0.557150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10015749     iterations=    12 aa    -0.283963         1.44536        0.452197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82800919     iterations=    20 aa     0.486425       -0.357902       -0.438642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78312666     iterations=     6 aa      2.05937        0.538963E-01     1.30352    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65911781     iterations=    12 aa    -0.782809       -0.704806       -0.215070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99648690     iterations=    10 aa      1.40407        -1.51522        0.896404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15641006     iterations=    12 aa     -1.49634        -2.71072        0.158102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30747304     iterations=    16 aa     0.497243E-01    0.653116         1.51744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09694424     iterations=    11 aa     -1.29935         1.39818        0.781623    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82935414     iterations=    10 aa      2.04103       -0.930303        0.294360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65911781     iterations=    14 aa    -0.212315        -1.07606        0.946764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65911781     iterations=    20 aa      2.01553        -1.85547        -1.58825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34039251     iterations=    10 aa     0.763885       -0.654607       -0.959862E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98213247     iterations=    12 aa      1.61997         1.08976         1.15392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23841389     iterations=     8 aa     -1.92641        -1.41007       -0.399827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93285579     iterations=     7 aa     -1.85380         1.36720       -0.840232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30747304     iterations=     7 aa      1.15867        -2.60826        0.832580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65911781     iterations=    13 aa     -1.21133        0.147944        -1.73961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09694424     iterations=     6 aa      1.34224         1.52581        -1.22472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65911781     iterations=    15 aa     -1.24198        0.620174        -2.31575    
guidesymopt> BEST orientation guidesym value     -20.82935414     for aa      2.041026898       -0.9303025140        0.2943604337     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1505174     RMS=    0.6498566562E-02
guidesymcheck> mean and sd:         0.4334030576        0.4273845294 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.0737465991        2.0737465991       -3.8354474436
      13        2.4090752875        2.4090752875       -3.6120241120
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54133 E=     -118.8100005576 steps=   54 RMS= 0.75992E-02                               t=     3269.1
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54134 E=     -121.1501573822 steps=   36 RMS= 0.69931E-02                               t=     3269.1
guidesymcheck> mean and sd:         0.4549368576        0.4439100233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.5509309580        4.9600062455       -3.6019172135
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54135 E=    -121.150486847074     steps=   63 RMS= 0.67438E-02 Markov E=    -121.150517361896     t=     3269.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54136 E=    -121.229216518229     steps=   76 RMS= 0.58646E-02 Markov E=    -121.150486847074     t=     3269.2
guidesymopt> initial guidesym value for identity orientation=    -20.05570985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57103388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92629735     iterations=     9 aa    -0.118592       -0.482959         1.11634    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57103388     iterations=    17 aa      1.07932       -0.181516        -1.62404    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93740529     iterations=    12 aa      1.85875        -1.32115        0.804899E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98639727     iterations=    13 aa      1.15195        -1.46650         1.07177    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93740529     iterations=    12 aa     0.317660E-01     1.00518        -1.81440    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92629735     iterations=     8 aa    -0.546683        0.258445        -2.34953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12623384     iterations=    14 aa     -1.66014         1.10513         1.08960    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93740529     iterations=    19 aa      2.30962       -0.325335        0.500103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11061582     iterations=    12 aa      1.78471        -2.06670        -1.02242    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93740529     iterations=     9 aa    -0.865380        0.185421        0.776020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11061582     iterations=    11 aa    -0.774370        0.256110        -1.36507    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18049178     iterations=    12 aa     -2.04201        0.631795        0.727645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42257049     iterations=    20 aa    -0.449764         1.32678         2.22329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57103388     iterations=    11 aa     -1.30216        -1.75680        0.238346    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93740529     iterations=    11 aa     0.969752E-01    -2.46265       -0.890854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42257049     iterations=    20 aa     -2.16125        0.686038        -1.09811    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49350608     iterations=    11 aa    -0.946408         2.21691         1.24934    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93740529     iterations=    18 aa      1.93306        -1.21156        0.688401E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06055567     iterations=     9 aa    -0.528928         2.99132       -0.487014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30032932     iterations=    16 aa     -2.13494       -0.728976       -0.702331E-01
guidesymopt> BEST orientation guidesym value     -20.93740529     for aa      1.858746985        -1.321146510        0.8048991743E-02 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2292165     RMS=    0.5864574280E-02
guidesymcheck> mean and sd:         0.4051434335        0.3944844050 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.8704740244        1.8704740244       -3.1721122240
      48        1.9084972509        1.9084972509       -3.8391616665
guidesymcheck> suggest replacing atom       48 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54137 E=     -120.6141028554 steps=   99 RMS= 0.54870E-02                               t=     3269.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54138 E=     -120.5071762995 steps=   93 RMS= 0.68283E-02                               t=     3269.3
guidesymcheck> mean and sd:         0.4170828284        0.4381645234 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.7731180680        2.0413274183       -3.2720559145
      13        2.4396435841        2.7225957235       -3.1266841300
guidesymcheck> suggest replacing atom       13 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54139 E=     -121.2199931612 steps=   84 RMS= 0.70622E-02                               t=     3269.4
guidesymcheck> suggest replacing atom       24 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54140 E=     -121.2649979204 steps=   77 RMS= 0.75224E-02                               t=     3269.4
guidesymcheck> new minimum improves the energy from     -121.2292165     to     -121.2649979    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54141 E=    -121.302888970488     steps=   91 RMS= 0.70344E-02 Markov E=    -121.264997920449     t=     3269.5
guidesymopt> initial guidesym value for identity orientation=    -20.00677605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26615452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59102367     iterations=    16 aa     -1.16900       -0.106562        -1.41217    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91901299     iterations=     7 aa    -0.761470        0.414780        0.277636    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91901299     iterations=    12 aa      1.57534        -1.65276       -0.170253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16022800     iterations=     7 aa     -1.17755        0.746440         1.63349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99013992     iterations=    10 aa     -1.40554         1.54820         1.90267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13957603     iterations=    10 aa      2.15543       -0.507781         1.66089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70317139     iterations=    10 aa     0.563086       -0.417560         1.26807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53872816     iterations=    13 aa     0.925438E-01     1.08850         1.38637    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91901299     iterations=    10 aa    -0.528954        0.696339       -0.513534    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07676265     iterations=     8 aa     0.959787         1.71960         1.89599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16022800     iterations=    11 aa     0.276118        -1.90895        0.119311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24251865     iterations=    13 aa     -1.45480         1.53793        0.260063E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26615452     iterations=     6 aa     0.111591       -0.687014E-01   -0.121832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53872816     iterations=    13 aa    -0.332313         1.17435         2.02145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75503357     iterations=     8 aa      2.69182        0.305742        0.176284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59102367     iterations=     8 aa     0.367913         2.10664        0.624876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21556357     iterations=     8 aa      1.46534       -0.194315       -0.141812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82892331     iterations=     8 aa     -1.22331        -1.04985        0.290487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83412636     iterations=    10 aa     0.785744         1.77660       -0.864484    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91901299     iterations=    12 aa      2.01855        -1.06688        0.168495    
guidesymopt> BEST orientation guidesym value     -20.91901299     for aa      2.018554643        -1.066877062        0.1684951467     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3028890     RMS=    0.7034400751E-02
guidesymcheck> mean and sd:         0.3936903000        0.3955312121 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      42        1.5887472089        1.5887472089       -3.5120840004
      30        1.6463784933        1.6463784933       -2.8120402255
      48        1.9205755851        1.9205755851       -3.8666160712
guidesymcheck> suggest replacing atom       48 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54142 E=     -121.2775334538 steps=   99 RMS= 0.61954E-02                               t=     3269.6
guidesymcheck> suggest replacing atom       42 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54143 E=     -121.1179040958 steps=   67 RMS= 0.63103E-02                               t=     3269.6
guidesymcheck> mean and sd:         0.4156936402        0.4588946811 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.9048652667        2.3631883252       -3.4666887627
       6        2.3377826296        2.6966473651       -3.3950967906
guidesymcheck> suggest replacing atom        6 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54144 E=     -120.9978876965 steps=   65 RMS= 0.57505E-02                               t=     3269.6
guidesymcheck> suggest replacing atom       18 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54145 E=     -120.9289358649 steps=  118 RMS= 0.54741E-02                               t=     3269.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54146 E=    -120.928489550902     steps=   88 RMS= 0.53147E-02 Markov E=    -121.302888970488     t=     3269.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54147 E=    -119.699764911048     steps=  105 RMS= 0.73022E-02 Markov E=    -121.302888970488     t=     3269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54148 E=    -120.118949691400     steps=   92 RMS= 0.73155E-02 Markov E=    -121.302888970488     t=     3269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54149 E=    -121.137825611460     steps=  100 RMS= 0.58871E-02 Markov E=    -121.302888970488     t=     3269.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54150 E=    -120.707538626425     steps=  103 RMS= 0.61837E-02 Markov E=    -121.302888970488     t=     3270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54151 E=    -120.072414923798     steps=  146 RMS= 0.79303E-02 Markov E=    -121.302888970488     t=     3270.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54152 E=    -121.101790708313     steps=  112 RMS= 0.70968E-02 Markov E=    -121.302888970488     t=     3270.1
guidesymopt> initial guidesym value for identity orientation=    -20.11283156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28769840    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29962472     iterations=     9 aa    -0.527002        -2.49552        -1.06365    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28769840     iterations=    17 aa     -2.70205        -1.57752        0.286714    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29962472     iterations=     8 aa      1.43795        -1.76996       -0.230775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29962472     iterations=    14 aa     0.658829        -2.26071       -0.635171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57312415     iterations=    13 aa      1.38051        0.408178         2.04183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10237477     iterations=    13 aa    -0.283629         1.43185        0.355504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54753161     iterations=     9 aa     0.182791        -1.08974         1.44228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28769840     iterations=    11 aa    -0.606091E-01   -0.196130        -1.64736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02355384     iterations=    19 aa    -0.296983        0.414896        0.513741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92110205     iterations=    13 aa     -1.56485        0.144434       -0.143608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57312415     iterations=    13 aa      1.10875         2.04378        -1.39873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44218007     iterations=     7 aa    -0.473192        -1.08098        0.931220    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29962472     iterations=    12 aa     0.582420         1.06262        -2.56527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87211841     iterations=     7 aa      1.34429        -1.50833        -1.50542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92110205     iterations=    11 aa     -1.50272        0.534348       -0.533986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54753161     iterations=    13 aa     0.114095        -1.08258         1.33287    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92110205     iterations=    15 aa      1.32039        -1.01881        -1.01687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87211841     iterations=     8 aa     -1.41993        0.116841       -0.524124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28769840     iterations=    28 aa    -0.212671       -0.160820        -2.88842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57312415     iterations=    10 aa      1.38719        0.554668         2.18996    
guidesymopt> BEST orientation guidesym value     -21.29962472     for aa      1.437953846        -1.769955547       -0.2307746030     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1017907     RMS=    0.7096800643E-02
guidesymcheck> mean and sd:         0.3453100069        0.3199813216 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3404765302        0.3376492992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9292821402        3.0144411372       -3.6188921826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54153 E=    -121.102581584047     steps=   70 RMS= 0.59540E-02 Markov E=    -121.101790708313     t=     3270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54154 E=    -120.372809157576     steps=  137 RMS= 0.58501E-02 Markov E=    -121.102581584047     t=     3270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54155 E=    -120.184495265978     steps=   74 RMS= 0.78702E-02 Markov E=    -121.102581584047     t=     3270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54156 E=    -120.667950413172     steps=   69 RMS= 0.63753E-02 Markov E=    -121.102581584047     t=     3270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54157 E=    -119.991922473043     steps=  115 RMS= 0.60342E-02 Markov E=    -121.102581584047     t=     3270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54158 E=    -120.842286973995     steps=  132 RMS= 0.56877E-02 Markov E=    -121.102581584047     t=     3270.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54159 E=    -119.994083716079     steps=   69 RMS= 0.75482E-02 Markov E=    -121.102581584047     t=     3270.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54160 E=    -121.098697221553     steps=   62 RMS= 0.69327E-02 Markov E=    -121.102581584047     t=     3270.6
guidesymopt> initial guidesym value for identity orientation=    -19.99861936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55091966    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55091966     iterations=     7 aa      1.56477        -1.64085       -0.166757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47257838     iterations=    17 aa     0.762771        0.147576        -1.10144    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58462512     iterations=    16 aa      2.27770        0.302104E-01    -1.12876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25488053     iterations=    11 aa     -1.62694         2.27143        -1.22148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47257838     iterations=    12 aa    -0.330580        0.863309         2.20519    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58462512     iterations=    11 aa      2.18916        0.340490       -0.979530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65740479     iterations=    17 aa      1.51766         2.15608        -1.32882    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.55091966     iterations=    20 aa     0.198734         1.05530        -2.03861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58462512     iterations=     8 aa    -0.838724       -0.709896       -0.491937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44320186     iterations=    16 aa     0.668211        -3.09096        -1.75081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23909092     iterations=    13 aa    -0.627694        -3.21656        0.200063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63526707     iterations=    10 aa     -1.77201        -1.01546        -1.05820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12141022     iterations=     7 aa     0.972407        0.879690        -2.23944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07514996     iterations=    12 aa     0.539028        0.429292         2.39024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65740479     iterations=     7 aa     -2.20713        0.525681        0.647309    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.55091966     iterations=    11 aa    -0.771118        -2.48763        -1.15059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07116662     iterations=     9 aa      1.46764        -1.18401         1.33637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47257838     iterations=    11 aa      1.74611        -2.26314         1.09505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65740479     iterations=    15 aa     0.858422E-01     2.33122       -0.850662    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.55091966     iterations=     9 aa     -2.30913        -1.94928        -1.38852    
guidesymopt> BEST orientation guidesym value     -21.55091966     for aa      2.208758262       -0.6185317388        0.3995124317     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0986972     RMS=    0.6932742176E-02
guidesymcheck> mean and sd:         0.3117093461        0.2995494159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4128999097        1.4128999097       -2.4614883105
guidesymcheck> mean and sd:         0.3107835295        0.3016701178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6024807294        3.0153806391       -2.4614883105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54161 E=    -119.998367598304     steps=   87 RMS= 0.67033E-02 Markov E=    -121.098697221553     t=     3270.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54162 E=    -120.587125184396     steps=  127 RMS= 0.48963E-02 Markov E=    -121.098697221553     t=     3270.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54163 E=    -120.321366625468     steps=  108 RMS= 0.66626E-02 Markov E=    -121.098697221553     t=     3270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54164 E=    -120.256597884559     steps=   59 RMS= 0.78642E-02 Markov E=    -121.098697221553     t=     3270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54165 E=    -121.099219634351     steps=   57 RMS= 0.65816E-02 Markov E=    -121.098697221553     t=     3270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54166 E=    -120.804321946833     steps=  101 RMS= 0.59996E-02 Markov E=    -121.099219634351     t=     3270.9
guidesymopt> initial guidesym value for identity orientation=    -19.86403559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16032691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74536991     iterations=     7 aa      1.46620       -0.985706       -0.156075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05600280     iterations=    11 aa      1.75284       -0.825064         2.50053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45941992     iterations=     6 aa    -0.499411        -1.25917        -1.91177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45941992     iterations=    15 aa     -2.14013        0.222765        0.924214    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45690956     iterations=     8 aa      1.08965        0.717476         2.47509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29159403     iterations=    31 aa     -2.48762        0.965506        -1.10654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05600280     iterations=    12 aa     -1.72459         1.06057        -2.60096    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16032691     iterations=    11 aa     -1.02613        -2.47082        -1.19437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22204675     iterations=     7 aa      1.73113         1.06115       -0.124709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49054966     iterations=    20 aa    -0.884374E-01    -1.05033        0.906687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21372012     iterations=     9 aa     -1.26059         1.33473       -0.303601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89830612     iterations=    16 aa      1.67909        0.167154         1.98161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45941992     iterations=    14 aa     0.247667         2.16806        -1.01320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45941992     iterations=    11 aa     0.969560       -0.598125        0.538520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45941992     iterations=    17 aa    -0.164772         2.10722       -0.792216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77171090     iterations=    12 aa    -0.329370       -0.762478E-01    0.457157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06201292     iterations=    12 aa    -0.843692         1.19005         2.48027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45690956     iterations=     8 aa     -2.35200       -0.144346        0.920570    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16032691     iterations=    37 aa      2.09178        0.572999        -3.72871    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10810844     iterations=    12 aa     0.536141         1.14389       -0.954903    
guidesymopt> BEST orientation guidesym value     -21.16032691     for aa      2.384537071        0.1427249059        0.7169582580     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8043219     RMS=    0.5999554110E-02
guidesymcheck> mean and sd:         0.3497451387        0.2934322452 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3691929805        0.3616824064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1429813704        3.3413929092       -3.5634409972
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54167 E=    -120.676546684437     steps=   76 RMS= 0.53949E-02 Markov E=    -120.804321946833     t=     3271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54168 E=    -120.604367171035     steps=   76 RMS= 0.62883E-02 Markov E=    -120.804321946833     t=     3271.0
guidesymopt> initial guidesym value for identity orientation=    -20.10932590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14443151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95563995     iterations=    15 aa      1.29168        -1.84583       -0.332872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37029802     iterations=     8 aa     -2.06867        -1.03072        -1.55884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98635463     iterations=    10 aa     -2.30064        -1.69800       -0.831742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40158122     iterations=    10 aa     -1.05280         1.69435       -0.163676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37029802     iterations=    11 aa     -1.38034        -1.57282        -1.13555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40112039     iterations=    13 aa     0.214581        0.753140         1.03900    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95563995     iterations=    16 aa     0.264782         1.09907        -2.11367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74656964     iterations=     9 aa    -0.122853         1.84177         1.59314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55602753     iterations=    10 aa    -0.761413       -0.773430        0.822366E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37029802     iterations=    10 aa     -1.72852        -1.34081        -1.35422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90157412     iterations=     9 aa     0.849438        0.434086E-01     2.62778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37029802     iterations=     8 aa     -1.17912        0.720192         1.49097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12569542     iterations=     7 aa     -2.22910        0.112797        0.323911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87772897     iterations=     9 aa     -1.57308        -1.15350       -0.294378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24482311     iterations=    11 aa     0.607876        -1.21049       -0.820423    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95563995     iterations=    18 aa    -0.266091E-01     1.03336        -1.64483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54091819     iterations=    16 aa     0.502393       -0.828342       -0.452108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94196266     iterations=    12 aa      1.94251         1.15255        0.387955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21079371     iterations=     8 aa     -1.93028        0.992859        0.767811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21006103     iterations=    10 aa     -1.61484       -0.532426        0.569512    
guidesymopt> BEST orientation guidesym value     -20.95563995     for aa    -0.2660908695E-01     1.033364229        -1.644831676     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6043672     RMS=    0.6288301879E-02
guidesymcheck> mean and sd:         0.3986293511        0.3026281789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4776593713        1.4776593713       -2.9141173362
guidesymcheck> mean and sd:         0.4017774920        0.2970220553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5002351593        2.1218879266       -2.5400613833
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54169 E=    -120.404486358929     steps=  112 RMS= 0.74630E-02 Markov E=    -120.604367171035     t=     3271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54170 E=    -120.137985529944     steps=  129 RMS= 0.78397E-02 Markov E=    -120.604367171035     t=     3271.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54171 E=    -118.951812410759     steps=  100 RMS= 0.71046E-02 Markov E=    -120.604367171035     t=     3271.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54172 E=    -119.465923637221     steps=  105 RMS= 0.56076E-02 Markov E=    -120.604367171035     t=     3271.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54173 E=    -120.792628730275     steps=  121 RMS= 0.79747E-02 Markov E=    -120.604367171035     t=     3271.4
guidesymopt> initial guidesym value for identity orientation=    -20.05682607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22071206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94706244     iterations=    18 aa     -2.11415        0.807464         1.62168    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28791674     iterations=     8 aa      1.31571        -1.71702        0.255167    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33863895     iterations=    14 aa     -1.99992        0.912832        0.851336    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08599998     iterations=    12 aa    -0.458674        -2.47691        -1.06337    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65049552     iterations=    22 aa     -1.14537         1.01794        -2.63958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55417828     iterations=    17 aa      1.01540        0.396729       -0.764298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60510513     iterations=    14 aa     -2.36570        0.204476E-01    0.806297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99519960     iterations=    10 aa     0.203943        0.220427         1.03909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01140865     iterations=    10 aa      1.32054       -0.583761       -0.760007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95439833     iterations=     7 aa     -2.51074        0.281374        -1.79024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28791674     iterations=    10 aa     -2.17842        -1.48393        -1.40274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65049552     iterations=    10 aa     -1.19897        0.209922        -1.72693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22622937     iterations=     8 aa     0.778243        0.408675        -2.77888    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08599998     iterations=     9 aa    -0.908101        0.175682        0.893924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22622937     iterations=    10 aa    -0.517665        0.380265         1.10820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16484361     iterations=    19 aa     0.687489         1.15985        -1.22127    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08599998     iterations=    11 aa    -0.617815        0.646687       -0.255456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15710410     iterations=    23 aa     -2.22571       -0.206086E-01    0.266530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55417828     iterations=    18 aa      1.16869        0.762424E-02    -1.41555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65049552     iterations=    16 aa     0.108059         2.21286        0.856058    
guidesymopt> BEST orientation guidesym value     -21.08599998     for aa    -0.6178154205        0.6466870931       -0.2554555613     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7926287     RMS=    0.7974710862E-02
guidesymcheck> mean and sd:         0.4214441620        0.3696240947 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4051535561        0.3260376463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4104968309        2.8972412934       -2.7151980673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54174 E=    -120.825961027000     steps=  120 RMS= 0.78858E-02 Markov E=    -120.792628730275     t=     3271.5
guidesymopt> initial guidesym value for identity orientation=    -19.97828682    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51997596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01283027     iterations=     9 aa     0.201109        0.197790        0.772598    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51997596     iterations=    16 aa     -1.17352         1.59762       -0.549861E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09354964     iterations=     9 aa    -0.670540        -2.46550        -1.11595    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09354964     iterations=     9 aa     0.122655        -2.40390       -0.853053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61154727     iterations=    12 aa      2.25329       -0.899892        -1.16732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61154727     iterations=    17 aa     0.922171         1.98381        0.495549    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09354964     iterations=    13 aa    -0.620098        0.644296       -0.222511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78069851     iterations=     7 aa      2.60441        -1.00222       -0.158020    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09354964     iterations=     8 aa    -0.733829        0.509032        0.146959    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09354964     iterations=    11 aa    -0.990879        -2.43179        -1.20042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51997596     iterations=    14 aa     0.697991         2.11017        -1.22126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03459877     iterations=    13 aa     0.779770        0.621248         1.00799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08900587     iterations=     8 aa    -0.602820       -0.122599         2.40810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61154727     iterations=     6 aa    -0.804779       -0.588439       -0.136731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61154727     iterations=    25 aa      2.25048       -0.916972        -1.17339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51997596     iterations=    10 aa     -1.31778        -1.08745        -2.60837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34388345     iterations=    14 aa     0.646553        0.619538        0.534882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61154727     iterations=    14 aa     -1.01882       -0.198630       -0.937616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61154727     iterations=     9 aa     -1.11329        0.521389        -2.05795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61154727     iterations=    32 aa      2.06441        -1.57194        -1.37877    
guidesymopt> BEST orientation guidesym value     -21.09354964     for aa    -0.6705398740        -2.465502334        -1.115947045     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8259610     RMS=    0.7885775972E-02
guidesymcheck> mean and sd:         0.4091243604        0.3739849142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3895056972        0.3415827318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5627765964        1.5733556718       -3.2134182392
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54175 E=    -120.341998732031     steps=   57 RMS= 0.66957E-02 Markov E=    -120.825961027000     t=     3271.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54176 E=    -119.478066762038     steps=  144 RMS= 0.78835E-02 Markov E=    -120.825961027000     t=     3271.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54177 E=    -120.021733477530     steps=  129 RMS= 0.68743E-02 Markov E=    -120.825961027000     t=     3271.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54178 E=    -121.193021609342     steps=   48 RMS= 0.69210E-02 Markov E=    -120.825961027000     t=     3271.7
guidesymopt> initial guidesym value for identity orientation=    -19.92443696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42126689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99868932     iterations=     8 aa    -0.553209         2.04123        -1.70194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95394509     iterations=     8 aa     0.451412        0.603636         2.48085    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11565950     iterations=    13 aa    -0.232791        -2.45509       -0.964529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39847156     iterations=    10 aa     -1.99705         1.46004        -1.38714    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42126689     iterations=    16 aa     -1.38047        -1.05961        -2.67933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41809525     iterations=    10 aa    -0.393119         2.09659       -0.672660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97420089     iterations=    11 aa     0.575169         1.21224        -1.23955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97420089     iterations=    12 aa    -0.929672        0.898642        0.905783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79014353     iterations=    10 aa     -1.12414         1.34302        -1.83793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06412501     iterations=     7 aa      1.94940       -0.607324         2.28682    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11565950     iterations=    12 aa      2.02182         1.85042         1.29236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95394509     iterations=    12 aa      2.06337         2.45989       -0.881660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42126689     iterations=    11 aa    -0.553740        -1.27328        -1.90286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18916584     iterations=     9 aa     -1.95331        -1.91542       -0.872002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01977661     iterations=     8 aa    -0.465616        0.131488         1.41756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42126689     iterations=     9 aa     -1.38801         1.42831        0.109345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21550962     iterations=    12 aa     -1.22619         2.60506        -1.35230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39847156     iterations=    20 aa     -2.04081       -0.540817       -0.455264    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39847156     iterations=     9 aa      1.02212        -1.09508        -2.53115    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11565950     iterations=     9 aa      1.04291        -2.03758       -0.421981    
guidesymopt> BEST orientation guidesym value     -21.11565950     for aa      2.021819625         1.850417598         1.292363254     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1930216     RMS=    0.6921045578E-02
guidesymcheck> mean and sd:         0.3930665355        0.3683511910 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3769149832        0.3427828718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5867423277        1.6167973139       -3.8117759424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54179 E=    -120.765722391683     steps=  112 RMS= 0.73891E-02 Markov E=    -121.193021609342     t=     3271.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54180 E=    -120.242712231247     steps=  132 RMS= 0.75182E-02 Markov E=    -121.193021609342     t=     3271.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54181 E=    -120.806018316311     steps=   88 RMS= 0.70002E-02 Markov E=    -121.193021609342     t=     3272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54182 E=    -120.762396147614     steps=   92 RMS= 0.45401E-02 Markov E=    -121.193021609342     t=     3272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54183 E=    -119.650179941658     steps=  143 RMS= 0.63550E-02 Markov E=    -121.193021609342     t=     3272.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54184 E=    -120.918211317818     steps=  112 RMS= 0.75912E-02 Markov E=    -121.193021609342     t=     3272.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54185 E=    -120.954196717206     steps=   83 RMS= 0.69519E-02 Markov E=    -121.193021609342     t=     3272.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54186 E=    -120.053828808047     steps=   76 RMS= 0.76843E-02 Markov E=    -121.193021609342     t=     3272.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54187 E=    -121.192964974984     steps=   58 RMS= 0.67973E-02 Markov E=    -121.193021609342     t=     3272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54188 E=    -120.073221149856     steps=  126 RMS= 0.66249E-02 Markov E=    -121.192964974984     t=     3272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54189 E=    -120.731913175763     steps=   65 RMS= 0.79200E-02 Markov E=    -121.192964974984     t=     3272.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54190 E=    -120.826139302866     steps=   69 RMS= 0.78599E-02 Markov E=    -121.192964974984     t=     3272.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54191 E=    -121.435700894798     steps=   81 RMS= 0.77455E-02 Markov E=    -121.192964974984     t=     3272.5
guidesymopt> initial guidesym value for identity orientation=    -20.05431907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98278285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35772537     iterations=    12 aa     0.361327         2.96619       -0.141194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35772537     iterations=    20 aa     0.205304       -0.343019E-01     1.92626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34941598     iterations=    10 aa     0.856751       -0.257410        -1.52420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42637341     iterations=    15 aa     -2.01671        0.516083        0.904155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35772537     iterations=    10 aa     -1.50517        -2.86970        0.229575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12132339     iterations=    10 aa      2.20269       -0.703064         1.07479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06866664     iterations=    16 aa      2.19965        -1.09277       -0.422477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43238999     iterations=    23 aa      1.47913         2.24829        -1.50033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85067843     iterations=     8 aa     -1.09951       -0.997278        0.911554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61055625     iterations=    22 aa    -0.998852       -0.325907       -0.778588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61055625     iterations=    10 aa    -0.689329       -0.755069        0.159423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06866664     iterations=    14 aa    -0.386998       -0.813907         2.12276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42637341     iterations=    10 aa      1.42868        0.334990         2.03695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16261871     iterations=     8 aa     0.347069         1.67425        0.790466E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98278285     iterations=    10 aa     0.896210         1.05096        -2.83536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80425344     iterations=     8 aa      1.55994       -0.554624        -1.18283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42637341     iterations=    10 aa     -1.56248       -0.931150        -2.71379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06335255     iterations=    10 aa    -0.662925        -2.44758         1.20156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22965689     iterations=     8 aa    -0.202040       -0.734757        -1.47614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61055625     iterations=    12 aa     0.871031         1.97588        0.484539    
guidesymopt> BEST orientation guidesym value     -20.98278285     for aa      1.686657976         2.340204390         1.401267694     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4357009     RMS=    0.7745506657E-02
guidesymcheck> mean and sd:         0.4339280558        0.3608059858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5633688660        1.5633688660       -3.6462979761
guidesymcheck> mean and sd:         0.4300092543        0.3573987062 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54192 E=    -121.415595155433     steps=   77 RMS= 0.60365E-02 Markov E=    -121.435700894798     t=     3272.5
guidesymopt> initial guidesym value for identity orientation=    -20.00220823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66467967    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66467967     iterations=    19 aa     0.416891       -0.916574       -0.659392    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87792721     iterations=    12 aa     -1.13612        0.470684        -1.97648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21771853     iterations=    17 aa     -1.08767         1.30443       -0.503457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92915380     iterations=    13 aa      2.45112        0.648515        -1.37438    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30118754     iterations=     7 aa    -0.377940       -0.683558        -1.79136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62430895     iterations=     7 aa    -0.748532        -2.32841        0.763855    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04787852     iterations=     7 aa    -0.533854        0.764036       -0.454031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30118754     iterations=    10 aa     -2.72587        -1.07411         1.02715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54910698     iterations=    17 aa     -1.69435         1.12716        0.468786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32125198     iterations=    11 aa      2.49463         1.89212       -0.260955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87792721     iterations=    11 aa    -0.774271       -0.653353       -0.136508E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87792721     iterations=    18 aa    -0.324548        -1.01163         1.00410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25473498     iterations=     9 aa     0.690625         1.32140         2.08291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62430895     iterations=    16 aa     -1.98380        -1.18494        0.654773E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04787852     iterations=    11 aa    -0.841293        -2.40781        -1.17845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87792721     iterations=    15 aa      1.34185         1.66209        0.215945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25473498     iterations=    15 aa     -1.37545         1.56107       -0.920509    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04787852     iterations=     9 aa     -1.01575       -0.670009E-01     1.44184    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04787852     iterations=    12 aa     -1.50504        -2.25948        -1.33957    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04787852     iterations=    17 aa     -1.48665        -2.26565        -1.33588    
guidesymopt> BEST orientation guidesym value     -21.04787852     for aa    -0.8412925783        -2.407806769        -1.178447028     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4155952     RMS=    0.6036532001E-02
guidesymcheck> mean and sd:         0.4628987265        0.4333589715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.2767165870        2.2767165870       -3.7108698026
guidesymcheck> mean and sd:         0.4588991295        0.3734857131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5874247337        2.2530133745       -3.4434801594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54193 E=    -120.447576281930     steps=   85 RMS= 0.75274E-02 Markov E=    -121.415595155433     t=     3272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54194 E=    -118.932960833381     steps=  112 RMS= 0.62676E-02 Markov E=    -121.415595155433     t=     3272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54195 E=    -121.414942117181     steps=   67 RMS= 0.73446E-02 Markov E=    -121.415595155433     t=     3272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54196 E=    -121.179734713364     steps=   99 RMS= 0.58512E-02 Markov E=    -121.414942117181     t=     3272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54197 E=    -120.349099246346     steps=   95 RMS= 0.73710E-02 Markov E=    -121.414942117181     t=     3272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54198 E=    -119.947464083684     steps=  155 RMS= 0.77357E-02 Markov E=    -121.414942117181     t=     3272.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54199 E=    -121.415780688198     steps=   73 RMS= 0.59529E-02 Markov E=    -121.414942117181     t=     3273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54200 E=    -121.416158844179     steps=   66 RMS= 0.48294E-02 Markov E=    -121.415780688198     t=     3273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54201 E=    -120.288713387328     steps=   81 RMS= 0.71423E-02 Markov E=    -121.416158844179     t=     3273.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54202 E=    -120.091980709556     steps=  140 RMS= 0.76803E-02 Markov E=    -121.416158844179     t=     3273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54203 E=    -120.515275755379     steps=   78 RMS= 0.67542E-02 Markov E=    -121.416158844179     t=     3273.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54204 E=    -120.900721522087     steps=   91 RMS= 0.70575E-02 Markov E=    -121.416158844179     t=     3273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54205 E=    -120.925423553493     steps=   97 RMS= 0.65697E-02 Markov E=    -121.416158844179     t=     3273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54206 E=    -121.242691851925     steps=   88 RMS= 0.66080E-02 Markov E=    -121.416158844179     t=     3273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54207 E=    -121.176626470264     steps=   91 RMS= 0.76947E-02 Markov E=    -121.416158844179     t=     3273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54208 E=    -121.122802732713     steps=  100 RMS= 0.73279E-02 Markov E=    -121.416158844179     t=     3273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54209 E=    -121.031162967329     steps=   68 RMS= 0.62409E-02 Markov E=    -121.416158844179     t=     3273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54210 E=    -120.286693163329     steps=  115 RMS= 0.71874E-02 Markov E=    -121.416158844179     t=     3273.6
guidesymopt> initial guidesym value for identity orientation=    -20.23376974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03257547    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45340802     iterations=    10 aa     0.562146        0.887593         1.09581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47288368     iterations=    10 aa    -0.252567         1.42254        0.593179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25430755     iterations=     6 aa    -0.708576         1.90606         1.77536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45480348     iterations=    10 aa     -2.17343       -0.515578       -0.466996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39403259     iterations=    19 aa     -2.63548       -0.394190E-02    0.198469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45340802     iterations=    11 aa     -1.43885        -1.65762        0.517327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45480348     iterations=    13 aa      1.04210       -0.199105        -1.54282    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03257547     iterations=     9 aa      2.32916        0.175039        0.867567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28203160     iterations=     9 aa     0.299476        -1.74497       -0.398628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52888957     iterations=    11 aa      1.98173         1.64653        -1.41837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45068579     iterations=     9 aa     -2.10806        0.480805         2.30172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69273966     iterations=    25 aa     -1.62668        -2.44257         1.48437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69273966     iterations=    14 aa      1.07698        0.533427         2.19343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22512760     iterations=    10 aa      1.57979       -0.130869       -0.567421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35064851     iterations=     7 aa     0.692770E-01   -0.896420E-01    -1.28263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36355253     iterations=    11 aa    -0.827493        -2.10695         2.06721    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03257547     iterations=    12 aa    -0.793061        0.535148        0.245897    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03257547     iterations=    12 aa      2.08407       -0.763222        0.421002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69273966     iterations=    11 aa     -2.10409        -1.65520         1.35560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28203160     iterations=    11 aa      1.03717         1.30454        -1.79886    
guidesymopt> BEST orientation guidesym value     -21.03257547     for aa    -0.3258271879        0.9389914762       -0.9387048469     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2866932     RMS=    0.7187422305E-02
guidesymcheck> mean and sd:         0.4541803294        0.4001324090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7676873927        1.7676873927       -3.1418609119
guidesymcheck> mean and sd:         0.4485714282        0.4089509522 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.7676873927        2.3328398501       -3.4727896679
      13        1.7860298516        3.5537172443       -3.1418609119
guidesymcheck> suggest replacing atom       13 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54211 E=     -119.2784981613 steps=   70 RMS= 0.76044E-02                               t=     3273.6
guidesymcheck> suggest replacing atom        8 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54212 E=     -119.6893794881 steps=   99 RMS= 0.72970E-02                               t=     3273.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54213 E=    -120.057345593026     steps=  108 RMS= 0.53737E-02 Markov E=    -120.286693163329     t=     3273.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54214 E=    -119.546643756440     steps=  149 RMS= 0.72800E-02 Markov E=    -120.286693163329     t=     3273.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54215 E=    -120.425305332620     steps=   76 RMS= 0.72223E-02 Markov E=    -120.286693163329     t=     3273.9
guidesymopt> initial guidesym value for identity orientation=    -20.07451189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56372276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20553794     iterations=     7 aa     -1.64910        0.548415E-01    0.335874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33431269     iterations=     9 aa     0.382362       -0.217117       -0.824687    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97177024     iterations=    12 aa     0.100994         1.08914        -1.76088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56372276     iterations=    28 aa     0.662128       -0.716959       -0.803630E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42722593     iterations=    16 aa     0.350975         2.53552        -1.25336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42364020     iterations=    17 aa    -0.393523        -2.05384        0.793261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02920378     iterations=    18 aa     0.426194         1.95867        -2.83829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76594021     iterations=    13 aa    -0.483784         2.42244         1.04567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35079559     iterations=     8 aa     0.915484         2.54456       -0.721741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83198225     iterations=     7 aa    -0.261040        0.868493       -0.734895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06050320     iterations=     7 aa    -0.448218        -1.21728         1.51533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24202604     iterations=     7 aa    -0.451837         2.70949        0.541358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41866764     iterations=     8 aa     -2.38739       -0.689531E-01     1.48211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83198225     iterations=     9 aa    -0.999159        -2.32429        -1.06377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24202604     iterations=    15 aa     0.918671         2.47810        0.220818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41668361     iterations=    10 aa    -0.953547        -1.94948        0.443310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20973433     iterations=    13 aa     0.858611         1.03077       -0.383363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06782517     iterations=     9 aa     0.733679        -1.55666         2.08587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98335844     iterations=    11 aa    -0.976264        0.711544         1.55738    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97177024     iterations=    18 aa      1.23244        -1.84228       -0.312524    
guidesymopt> BEST orientation guidesym value     -20.97177024     for aa      1.232440095        -1.842275551       -0.3125241420     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4253053     RMS=    0.7222312501E-02
guidesymcheck> mean and sd:         0.4432473225        0.3935103890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6290193670        1.6290193670       -3.4270962422
guidesymcheck> mean and sd:         0.4643947222        0.4335272816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0118432157        3.6408625827       -3.4270962422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54216 E=    -120.011572652399     steps=  104 RMS= 0.72089E-02 Markov E=    -120.425305332620     t=     3274.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54217 E=    -120.317498412428     steps=  175 RMS= 0.62995E-02 Markov E=    -120.425305332620     t=     3274.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54218 E=    -120.425527329518     steps=   81 RMS= 0.79201E-02 Markov E=    -120.425305332620     t=     3274.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54219 E=    -120.487229471972     steps=   92 RMS= 0.60970E-02 Markov E=    -120.425527329518     t=     3274.2
guidesymopt> initial guidesym value for identity orientation=    -20.00158775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69157835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15556346     iterations=     9 aa     0.774823        -1.30589        0.603005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14631857     iterations=    10 aa     0.283401        -1.09248       -0.240285E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69157835     iterations=    10 aa      1.89592        -2.12259        -1.36832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61845753     iterations=    16 aa      1.09163        0.460316         2.27926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16956787     iterations=     8 aa     0.834166        -1.45482         1.06009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32498186     iterations=    11 aa     0.814470        0.686852         1.83402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34705554     iterations=     9 aa      2.50939        -1.03916        -2.07843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05268728     iterations=     6 aa      2.31349        0.142110         1.58643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61845753     iterations=     9 aa    -0.100574E-01   -0.997667        -1.34813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45526040     iterations=    14 aa     -2.66228        0.470509        0.151833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05268728     iterations=     6 aa     0.227017         1.27267       -0.910428    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69157835     iterations=    13 aa      2.16189        -1.61491        -1.27632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07618028     iterations=    11 aa      1.88999        0.813024         1.97934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34705554     iterations=    12 aa     -1.71976       -0.156318        -2.12690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92646692     iterations=     9 aa      2.26412        0.753017E-01    0.790158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92646692     iterations=     7 aa      2.19401         1.11584         1.20744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16956787     iterations=     9 aa     0.345538        -1.56620        0.596990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61845753     iterations=    10 aa    -0.120674E-01     2.34074       -0.756522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26539469     iterations=     8 aa      1.53620        -1.46286        -1.97031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17281167     iterations=    11 aa    -0.167317         2.10514        0.751596    
guidesymopt> BEST orientation guidesym value     -20.92646692     for aa      2.264118276        0.7530168817E-01    0.7901578523     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4872295     RMS=    0.6096979721E-02
guidesymcheck> mean and sd:         0.4206931801        0.3359047758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5947634064        1.5947634064       -3.6492281722
guidesymcheck> mean and sd:         0.4070735058        0.3103011868 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54220 E=    -120.277696455893     steps=   68 RMS= 0.71128E-02 Markov E=    -120.487229471972     t=     3274.3
guidesymopt> initial guidesym value for identity orientation=    -19.88527643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62932985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20037286     iterations=    13 aa     -1.38890       -0.567029       -0.385590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16327146     iterations=     8 aa      1.56969        0.772859        -1.49046    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97917238     iterations=    12 aa    -0.256537E-01   -0.255099       -0.288880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32817916     iterations=    17 aa     -1.80242        -2.42880        0.226575    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91277297     iterations=    16 aa      1.65679        -1.35680       -0.184948E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16983244     iterations=    10 aa      1.23353         2.41934       -0.562564    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91277297     iterations=    20 aa      1.99992         1.65231         1.38641    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91277297     iterations=     9 aa     -1.08834       -0.806081E-01     1.35302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62818987     iterations=    14 aa     0.206928E-01     2.38969        0.846438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80584299     iterations=    13 aa    -0.197287        0.497541         1.17318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16327146     iterations=     8 aa     -1.21065        -1.19255       -0.986904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62932985     iterations=    17 aa     0.945014         2.29842        -1.13756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04105180     iterations=     8 aa      1.34415         1.31863        -1.37193    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62932985     iterations=     9 aa    -0.916744       -0.991688        -2.62656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94531422     iterations=     8 aa     0.692294         1.12232         1.92553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20840716     iterations=    10 aa     -1.24966        -1.01708        0.559685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20037286     iterations=     9 aa    -0.155474         1.89834         1.49975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06272730     iterations=     8 aa     -1.61938       -0.863375        0.949616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06272730     iterations=     7 aa      1.07332         1.23706         1.64950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62932985     iterations=    23 aa     -2.40608       -0.490816         1.09104    
guidesymopt> BEST orientation guidesym value     -20.91277297     for aa      1.999918448         1.652314682         1.386413405     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2776965     RMS=    0.7112767578E-02
guidesymcheck> mean and sd:         0.4148215771        0.3276903185 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4409985759        1.4409985759       -3.5393390853
guidesymcheck> mean and sd:         0.3985311535        0.2974742830 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54221 E=    -119.656207522778     steps=  109 RMS= 0.49719E-02 Markov E=    -120.277696455893     t=     3274.4
guidesymopt> initial guidesym value for identity orientation=    -19.85361036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48948698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47682026     iterations=    27 aa    -0.826847       -0.889032        -2.85266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01381927     iterations=    11 aa     -2.02348       -0.665910        0.356941    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87159662     iterations=    12 aa    -0.902861        0.362340        0.590362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59824050     iterations=    10 aa     0.614650        -2.21676         1.05767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48948698     iterations=    10 aa      1.57252        -2.56040        -1.51177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19983228     iterations=    12 aa    -0.985045        -1.39806        -1.16388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87736174     iterations=    13 aa     0.213257         1.45107        0.683151E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87159662     iterations=    11 aa     0.701934         1.13770        -2.54750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90365558     iterations=     9 aa      1.74592        -1.34208         1.85941    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87159662     iterations=     9 aa    -0.175014        -2.38451        -1.00345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59824050     iterations=    19 aa     -2.18726       -0.400083       -0.858424    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01795707     iterations=     8 aa    -0.834119        0.572632         2.57929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28210879     iterations=    11 aa      1.38467        0.763458        0.499674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19983228     iterations=    16 aa    -0.803976        -1.46758       -0.996320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08442953     iterations=    10 aa     0.192369        -1.07402       -0.100306    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87159662     iterations=    19 aa      2.03077         1.71919         1.36169    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48948698     iterations=    10 aa     -1.14602         2.28123         1.25266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01381927     iterations=    12 aa     -2.10623       -0.127132        0.505397E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48948698     iterations=     8 aa      2.31328        0.962508E-01   -0.820097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01795707     iterations=     9 aa      2.24234        -1.65497         1.04268    
guidesymopt> BEST orientation guidesym value     -20.87159662     for aa    -0.9028605405        0.3623395119        0.5903616428     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6562075     RMS=    0.4971888910E-02
guidesymcheck> mean and sd:         0.3796398412        0.2679110411 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3843988772        0.2801498091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.2491950166        1.5550423559       -3.4913160613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54222 E=    -120.437848794283     steps=  155 RMS= 0.78061E-02 Markov E=    -119.656207522778     t=     3274.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.07407652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73300701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28638210     iterations=     9 aa      1.69961        -1.24688         1.85469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54272000     iterations=    13 aa     -2.21109        0.366554E-01   -0.990140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41076119     iterations=     9 aa      1.99559         1.41187        -1.34885    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73300701     iterations=    10 aa     -2.18934        -1.68418         1.23286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30519902     iterations=     8 aa     0.594240         1.70644        -2.18963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33681341     iterations=     9 aa      1.56021        0.642355E-01   -0.369190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28969063     iterations=     8 aa      1.02915        -1.05478         1.42040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16193728     iterations=     9 aa     0.891574        -2.60764        0.406709    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15593460     iterations=    15 aa    -0.251199        -2.11265        -1.86778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55248917     iterations=    14 aa      1.09741       -0.288386E-01    -1.32666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28638210     iterations=    15 aa     -1.80930       -0.477024        -1.36184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30519902     iterations=    11 aa      1.86403        0.195720        0.899942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28969063     iterations=     9 aa    -0.736360         1.71990        0.675384    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78431614     iterations=     7 aa     -1.17855       -0.608352         2.33609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33681341     iterations=     9 aa      1.51537       -0.664991        -1.07349    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55248917     iterations=    17 aa     0.994752E-01    -2.32461         1.01389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69197870     iterations=    12 aa     -1.80069        -2.08223         1.59355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33681341     iterations=     7 aa    -0.152183        -1.94772         1.79533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33510072     iterations=     9 aa    -0.222885        -1.73669       -0.686181    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78431614     iterations=    12 aa      1.50112        0.854631        -3.07318    
guidesymopt> BEST orientation guidesym value     -20.78431614     for aa     -1.178554845       -0.6083517810         2.336088810     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4378488     RMS=    0.7806118313E-02
guidesymcheck> mean and sd:         0.4582288049        0.2803966821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3683888574        1.3683888574       -3.6122283450
guidesymcheck> mean and sd:         0.4721013546        0.3012699965 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54223 E=    -120.170638392600     steps=  107 RMS= 0.77665E-02 Markov E=    -120.437848794283     t=     3274.6
guidesymopt> initial guidesym value for identity orientation=    -20.06260418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82108143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37451088     iterations=    21 aa      2.44887       -0.236914        -2.11503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50733537     iterations=    12 aa     0.297472        -1.84682       -0.289791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60876804     iterations=    15 aa    -0.850113E-01   -0.880365         1.19498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85035452     iterations=    13 aa     -2.16994        0.601346E-01    -1.00585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48109827     iterations=     7 aa     0.418674        -1.57533         1.92365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63278942     iterations=    24 aa     -1.83832        0.950978        0.380213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26670216     iterations=     6 aa     -1.60547        0.752350       -0.446231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30843816     iterations=    14 aa      1.86310        0.967949E-01   -0.297858E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85035452     iterations=    10 aa     0.352558         1.11556        0.840909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47539491     iterations=    10 aa     0.991679        -1.37017         2.42142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80117466     iterations=    20 aa    -0.386937        -2.23937        0.750533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50740304     iterations=    10 aa      1.99771         1.93089         1.09457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48109827     iterations=    12 aa     -1.41647        0.159509E-01    -1.12408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10701000     iterations=     7 aa    -0.249620       -0.351288       -0.340519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47539491     iterations=     9 aa     0.305077         2.01438        0.888468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06448283     iterations=     6 aa     -1.54608        -1.36046        0.604620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80117466     iterations=     9 aa     0.810277        0.544465       -0.246655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82108143     iterations=    12 aa     -2.36395        0.443309        0.604697    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34217622     iterations=    23 aa    -0.144924        0.141990        0.597948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80117466     iterations=    11 aa     0.816295        0.536209       -0.265873    
guidesymopt> BEST orientation guidesym value     -20.85035452     for aa     -2.169942039        0.6013460665E-01    -1.005849080     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1706384     RMS=    0.7766535994E-02
guidesymcheck> mean and sd:         0.4923266241        0.3498936821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6826377398        1.6826377398       -3.4490203104
guidesymcheck> mean and sd:         0.4932481066        0.3812304369 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7407084921        2.7271413200       -3.3787771732
      30        1.9815175810        3.1358731199       -3.3035054824
guidesymcheck> suggest replacing atom       30 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54224 E=     -119.0223493661 steps=   83 RMS= 0.66586E-02                               t=     3274.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54225 E=     -119.9672357982 steps=  112 RMS= 0.71938E-02                               t=     3274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54226 E=    -119.422748553707     steps=  115 RMS= 0.64127E-02 Markov E=    -120.170638392600     t=     3274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54227 E=    -120.324795381507     steps=   85 RMS= 0.68775E-02 Markov E=    -120.170638392600     t=     3274.9
guidesymopt> initial guidesym value for identity orientation=    -20.30398866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93950979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78913101     iterations=    15 aa    -0.751589        0.385860        0.687665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60548507     iterations=    22 aa    -0.142443        -2.19980        0.488258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78841612     iterations=    10 aa     0.499237       -0.668053       -0.347007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48164854     iterations=     7 aa     -2.46399       -0.827966       -0.386019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78913101     iterations=    25 aa    -0.911571        0.523544E-01     1.46653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49500882     iterations=     6 aa     -1.36983        -1.37437        -1.17508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53393194     iterations=    19 aa    -0.775651        -1.45540        -1.11889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41152841     iterations=     9 aa      2.54182       -0.333251       -0.321950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27568899     iterations=    11 aa     0.939200        -2.68819        0.263778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56779426     iterations=    15 aa      1.46267       -0.723377         1.70105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78913101     iterations=     8 aa    -0.206306        0.834150       -0.919410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64654036     iterations=    15 aa     0.656446        -1.33205         2.03840    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93950979     iterations=    10 aa    -0.744641        -1.95525        0.533887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78913101     iterations=    11 aa     0.114293        -2.41422       -0.670156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71792993     iterations=     9 aa      1.32499        0.547039         2.00834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78841612     iterations=     9 aa     -2.22414        0.758006        0.418383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52506881     iterations=     9 aa      1.59874        0.418723        0.240425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49500882     iterations=    16 aa    -0.503879         1.29305        0.531967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64654036     iterations=     8 aa     0.616680        -1.33540         1.99821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49451301     iterations=     9 aa     -2.28541         1.31213        0.342464    
guidesymopt> BEST orientation guidesym value     -20.93950979     for aa    -0.7446413146        -1.955248432        0.5338870957     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3247954     RMS=    0.6877507253E-02
guidesymcheck> mean and sd:         0.4898583728        0.3617941613 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.6942806415        1.6942806415       -3.3377795022
      63        1.8240780007        1.8240780007       -3.3270404021
guidesymcheck> suggest replacing atom       63 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54228 E=     -120.2960868932 steps=  162 RMS= 0.77596E-02                               t=     3275.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54229 E=     -119.6765602720 steps=   44 RMS= 0.55530E-02                               t=     3275.0
guidesymcheck> mean and sd:         0.4976790233        0.3503969182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5579305200        2.0766700547       -3.3680426435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54230 E=    -120.174772040740     steps=  102 RMS= 0.70082E-02 Markov E=    -120.324795381507     t=     3275.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54231 E=    -119.993581390437     steps=  105 RMS= 0.52691E-02 Markov E=    -120.324795381507     t=     3275.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54232 E=    -119.907137594154     steps=  130 RMS= 0.78921E-02 Markov E=    -120.324795381507     t=     3275.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54233 E=    -120.200361274964     steps=   90 RMS= 0.78087E-02 Markov E=    -120.324795381507     t=     3275.3
guidesymopt> initial guidesym value for identity orientation=    -20.27525874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67073062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42818286     iterations=     9 aa    -0.514565        -2.44410        -1.73402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48534963     iterations=    11 aa     0.650736        -2.76211         1.12891    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79941574     iterations=    12 aa     -1.08292       -0.912489        -3.08852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75756806     iterations=    21 aa    -0.877843       -0.769853E-01    -1.42198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22536719     iterations=    12 aa      1.43491        -2.36257       -0.426891    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79941574     iterations=     8 aa     0.947532        0.932665E-01     1.54483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67073062     iterations=    12 aa      2.27386         1.47170         1.23167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41395865     iterations=     7 aa      1.40052         1.08380        0.316077E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48276677     iterations=     8 aa      1.22997         1.48284        0.411971E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48961935     iterations=    11 aa     0.202240E-01   -0.975261         1.95738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33453776     iterations=     7 aa     0.555979       -0.813155        -1.48415    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79941574     iterations=    16 aa     -2.00993        -1.96605         1.27358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47244777     iterations=    14 aa      1.58121       -0.566983       -0.549114    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96755490     iterations=    23 aa      1.05387        0.204200        -1.00613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40954861     iterations=    17 aa     0.443520         2.71408        0.121220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67073062     iterations=    14 aa      1.78770         2.37432         1.36256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44931918     iterations=     8 aa     -1.58459        0.770362        -1.21302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69398707     iterations=    10 aa      1.76978         2.08144         1.32531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48534963     iterations=    13 aa    -0.217553        -2.64992        0.967630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33453776     iterations=     9 aa     0.890828        0.174115        0.678433    
guidesymopt> BEST orientation guidesym value     -20.96755490     for aa      1.053865257        0.2042003139        -1.006133086     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2003613     RMS=    0.7808651578E-02
guidesymcheck> mean and sd:         0.4709297281        0.3368482111 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4692012376        0.3512090441 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6500501006        2.2883249207       -3.6947709293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54234 E=    -120.969121812484     steps=   90 RMS= 0.64708E-02 Markov E=    -120.200361274964     t=     3275.4
guidesymopt> initial guidesym value for identity orientation=    -20.19257810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59508019    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24444372     iterations=    11 aa    -0.529521E-02    -1.27009        0.329564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31659448     iterations=     9 aa     -3.28667       -0.153853       -0.510868E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18848472     iterations=     8 aa     0.393044        0.651794       -0.675944    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75915034     iterations=     7 aa     -1.16094        0.231961         1.12656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48351399     iterations=     7 aa    -0.123213        -1.79761        0.198105    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61187407     iterations=    13 aa     -1.60718         2.14353       -0.994989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46039780     iterations=    25 aa      1.52259        -2.21818        -1.64637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48351399     iterations=    14 aa    -0.429558        -1.74565       -0.489218E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31659448     iterations=    14 aa    -0.107238E-01    0.211576        -2.71688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25914345     iterations=     8 aa    -0.448324        0.488304        -2.39351    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03935651     iterations=    13 aa     0.560964        0.888880        0.456750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63913231     iterations=    13 aa     -1.14112        0.509793        -2.28442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24444372     iterations=     9 aa     -1.34205         1.58023         1.18744    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03935651     iterations=    10 aa     0.403259        -2.29881         1.11707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64748350     iterations=     8 aa      1.39231        0.158620         2.04418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41195059     iterations=    20 aa      1.45660         1.16173        0.533603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41492293     iterations=     9 aa      1.19320         1.25179        -1.39980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31659448     iterations=    11 aa    -0.873678E-01    0.150709        -1.77062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82986932     iterations=    13 aa    -0.606887        -2.40244        -1.04010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75915034     iterations=    20 aa      2.19806        0.286127E-01     1.02176    
guidesymopt> BEST orientation guidesym value     -21.03935651     for aa     0.5609643679        0.8888803430        0.4567499738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9691218     RMS=    0.6470835694E-02
guidesymcheck> mean and sd:         0.4656819866        0.3815209490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.2003636744        2.2003636744       -3.3754476685
guidesymcheck> mean and sd:         0.4464217390        0.3267718374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6679280263        2.3091971032       -3.8857486742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54235 E=    -120.002314812448     steps=   99 RMS= 0.53074E-02 Markov E=    -120.969121812484     t=     3275.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54236 E=    -121.270728894899     steps=  106 RMS= 0.53627E-02 Markov E=    -120.969121812484     t=     3275.5
guidesymopt> initial guidesym value for identity orientation=    -20.18874290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13293767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75349453     iterations=    18 aa     0.995310E-02     1.20642        -1.33837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33278913     iterations=    13 aa    -0.672297E-01    0.160140       -0.780975    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30735542     iterations=     9 aa     0.226765         1.30182        0.102045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75349453     iterations=    21 aa      1.37673        -1.50060       -0.337819E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33278913     iterations=     7 aa    -0.173440        0.407247E-01     1.09976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49707798     iterations=     9 aa    -0.783306        -1.89488         1.71824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35486349     iterations=    11 aa      1.26536         1.63667        0.479979    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13293767     iterations=    16 aa    -0.896128         1.19760         2.58609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11944044     iterations=    13 aa     -2.39435         1.02512        0.907588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83830578     iterations=    10 aa      2.33742         1.86074        -1.29082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80800221     iterations=    16 aa     0.343544        -2.35905       -0.601737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57987861     iterations=    14 aa      2.41197        0.268774       -0.695875    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13293767     iterations=    23 aa     0.455109        -2.30841         1.16490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59575728     iterations=     7 aa      1.03523       -0.651910        0.889671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83830578     iterations=    11 aa     -2.46227       -0.653432        0.945182    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34471474     iterations=    17 aa      2.60028        0.953367        0.295464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33278913     iterations=    16 aa     0.961985         3.06270        0.241904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34471474     iterations=    14 aa      1.89134         2.17853        0.521954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57987861     iterations=    18 aa      1.34349         1.89026        0.130491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54266315     iterations=    12 aa     0.354165       -0.595165        -1.13063    
guidesymopt> BEST orientation guidesym value     -21.13293767     for aa     -2.083614158       -0.5299768742       -0.5744461088     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2707289     RMS=    0.5362658185E-02
guidesymcheck> mean and sd:         0.4491008076        0.3271745015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4643834855        0.3705751042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9149384028        2.4051655011       -3.6950796919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54237 E=    -118.638748377013     steps=   99 RMS= 0.70229E-02 Markov E=    -121.270728894899     t=     3275.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54238 E=    -120.955772297488     steps=  118 RMS= 0.79620E-02 Markov E=    -121.270728894899     t=     3275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54239 E=    -119.727587212468     steps=   95 RMS= 0.71766E-02 Markov E=    -121.270728894899     t=     3275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54240 E=    -120.650279419362     steps=   72 RMS= 0.65678E-02 Markov E=    -121.270728894899     t=     3275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54241 E=    -120.210269827800     steps=   75 RMS= 0.67880E-02 Markov E=    -121.270728894899     t=     3275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54242 E=    -120.319682696927     steps=  127 RMS= 0.71253E-02 Markov E=    -121.270728894899     t=     3275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54243 E=    -121.141751979950     steps=   64 RMS= 0.57506E-02 Markov E=    -121.270728894899     t=     3275.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54244 E=    -120.305347944861     steps=   93 RMS= 0.65418E-02 Markov E=    -121.270728894899     t=     3276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54245 E=    -120.814767398683     steps=   75 RMS= 0.61744E-02 Markov E=    -121.270728894899     t=     3276.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54246 E=    -119.698709395258     steps=   87 RMS= 0.76142E-02 Markov E=    -121.270728894899     t=     3276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54247 E=    -120.625216223728     steps=   79 RMS= 0.74872E-02 Markov E=    -121.270728894899     t=     3276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54248 E=    -120.281035959083     steps=  102 RMS= 0.75052E-02 Markov E=    -121.270728894899     t=     3276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54249 E=    -119.730214637591     steps=   88 RMS= 0.73180E-02 Markov E=    -121.270728894899     t=     3276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54250 E=    -119.656580645978     steps=  126 RMS= 0.73740E-02 Markov E=    -121.270728894899     t=     3276.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54251 E=    -121.270381356726     steps=   62 RMS= 0.55892E-02 Markov E=    -121.270728894899     t=     3276.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54252 E=    -120.838716647848     steps=  111 RMS= 0.73398E-02 Markov E=    -121.270381356726     t=     3276.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54253 E=    -121.202910817558     steps=  106 RMS= 0.56759E-02 Markov E=    -121.270381356726     t=     3276.5
guidesymopt> initial guidesym value for identity orientation=    -20.23540239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17758108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66209812     iterations=     8 aa     -1.06037         1.25543        -1.36425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61920347     iterations=    18 aa      1.89171         2.49898        -1.04780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62413827     iterations=     8 aa      1.43319         1.83977        -1.40583    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17758108     iterations=    10 aa     -1.76157        -1.16498       -0.182577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76585807     iterations=    11 aa    -0.118652E-02     1.20831        -1.32829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61920347     iterations=     9 aa     -2.07988         1.35682       -0.155543    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17758108     iterations=    10 aa      1.53409        -2.14292         1.49014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33711078     iterations=    10 aa      1.51173        0.426291        -1.78308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81891799     iterations=    10 aa     -2.43681       -0.774044        0.992248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62413827     iterations=     8 aa    -0.260956         2.00450       -0.500052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57647913     iterations=     8 aa    -0.636623E-01    -1.27092        -2.57914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61699338     iterations=    15 aa      1.32233         1.82418        0.644974E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60618954     iterations=     6 aa      1.93996       -0.268515         1.86224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60618954     iterations=    16 aa    -0.121606E-01     1.57630       -0.263592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44230942     iterations=    14 aa     0.952921        -2.06081        -1.49263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81891799     iterations=    11 aa      1.21762         2.38827        -1.14469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62413827     iterations=    12 aa    -0.500210         1.93917       -0.343506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38489338     iterations=     9 aa      2.46239         1.13644        0.323391    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17758108     iterations=    10 aa     0.548297        0.892985        0.514721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60618954     iterations=     7 aa      1.89638       -0.349061         1.80528    
guidesymopt> BEST orientation guidesym value     -21.17758108     for aa      1.534093139        -2.142923187         1.490143994     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2029108     RMS=    0.5675878274E-02
guidesymcheck> mean and sd:         0.4383057061        0.3087544500 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4602549478        0.3702198537 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0848969500        2.4909136772       -3.4027432054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54254 E=    -121.207092605656     steps=  128 RMS= 0.67415E-02 Markov E=    -121.202910817558     t=     3276.6
guidesymopt> initial guidesym value for identity orientation=    -20.18674612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06618271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77939747     iterations=    19 aa    -0.167525        0.894445        -1.09341    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06618271     iterations=    10 aa     -1.45114        -1.53524        0.909888E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74504110     iterations=    10 aa      2.18166       -0.117686E-01    0.980285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49117954     iterations=     8 aa     0.593818       -0.786118        -1.33925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53301528     iterations=    11 aa     -2.85842        0.937803         1.26034    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64826650     iterations=    10 aa     0.559027         2.32745        -1.41454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36611451     iterations=    25 aa    -0.147114       -0.564155E-01     1.19638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26667018     iterations=     9 aa     0.321196         1.29405       -0.370718E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55700672     iterations=     9 aa     -2.38763        0.513149       -0.398629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44184686     iterations=    10 aa    -0.530836E-01     2.67388        0.320471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56120016     iterations=     8 aa     -1.08419        0.200688E-01    -1.59587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77939747     iterations=    10 aa    -0.989949       -0.661779         2.54871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76318535     iterations=     9 aa     -2.06211         1.07264        0.270651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77939747     iterations=    22 aa      2.45609        0.486510        0.965907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49844442     iterations=    14 aa     0.702999        0.682852E-01    0.980841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36611451     iterations=    10 aa      1.23296        -2.78595       -0.180206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14756253     iterations=     8 aa     0.121688E-01    -1.62095        0.527939    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06618271     iterations=     8 aa    -0.575140         1.21039         2.26537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71792338     iterations=    15 aa     0.973155       -0.866906E-01    0.991624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44184686     iterations=     8 aa    -0.502971       -0.220530        -1.36047    
guidesymopt> BEST orientation guidesym value     -21.06618271     for aa    -0.5751400923         1.210388356         2.265374450     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2070926     RMS=    0.6741458175E-02
guidesymcheck> mean and sd:         0.4667926774        0.3809007469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.1635829753        2.1635829753       -3.4678081470
guidesymcheck> mean and sd:         0.4377494338        0.3030584574 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54255 E=    -120.267435972193     steps=  123 RMS= 0.64268E-02 Markov E=    -121.207092605656     t=     3276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54256 E=    -120.674237974086     steps=   69 RMS= 0.76394E-02 Markov E=    -121.207092605656     t=     3276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54257 E=    -120.791663893552     steps=  114 RMS= 0.50783E-02 Markov E=    -121.207092605656     t=     3276.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54258 E=    -120.907658683572     steps=   85 RMS= 0.77683E-02 Markov E=    -121.207092605656     t=     3276.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54259 E=    -121.242716087132     steps=   55 RMS= 0.67121E-02 Markov E=    -121.207092605656     t=     3276.9
guidesymopt> initial guidesym value for identity orientation=    -20.29286535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24818546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24818546     iterations=    13 aa     0.753992        0.721341        0.666147E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24818546     iterations=    21 aa     -2.25637        0.464102        -1.06085    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24818546     iterations=    16 aa     -1.09830         1.15623         2.77323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81246065     iterations=     7 aa    -0.774320E-01    -2.17015       -0.940965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39541370     iterations=    11 aa     -1.66879        0.566934        -1.82445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89324879     iterations=    10 aa     -1.94775         1.21261        0.181292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66805971     iterations=    15 aa     0.146589       -0.948322         1.63161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63039262     iterations=    10 aa     -1.12295        -1.28302        -1.34901    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24818546     iterations=    14 aa     0.517077        0.927112        0.608072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63007204     iterations=    21 aa      1.04729         1.60742         1.46287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51608853     iterations=    14 aa    -0.381408        -2.20851         1.95080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92033799     iterations=     9 aa    -0.615417        0.571174        0.162243    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63007204     iterations=    10 aa    -0.279286         1.93864        -2.14669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63279603     iterations=    21 aa      1.13195       -0.567471         2.98765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63589748     iterations=     9 aa     0.829179       -0.849264        0.498908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60878043     iterations=    10 aa     -1.27140       -0.478995         1.62090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45878897     iterations=     7 aa     0.570314         1.11446         1.49618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36357337     iterations=    13 aa      1.41602        0.728402        0.147470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81246065     iterations=    11 aa     -1.11531        0.330809        0.972466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65355050     iterations=    10 aa     0.361783        0.772563         1.72969    
guidesymopt> BEST orientation guidesym value     -21.24818546     for aa     0.5170770682        0.9271117566        0.6080719407     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2427161     RMS=    0.6712095481E-02
guidesymcheck> mean and sd:         0.4520408531        0.3738192463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9949403693        1.9949403693       -3.6470641660
guidesymcheck> mean and sd:         0.4347496529        0.3224593147 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54260 E=    -121.243262630867     steps=   58 RMS= 0.53824E-02 Markov E=    -121.242716087132     t=     3276.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54261 E=    -121.235368536155     steps=   73 RMS= 0.73740E-02 Markov E=    -121.243262630867     t=     3277.0
guidesymopt> initial guidesym value for identity orientation=    -20.25333665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65290589    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82258753     iterations=     8 aa      1.80499         2.09994         1.69590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48702021     iterations=     6 aa    -0.177654E-01     1.73242        -1.49086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39970742     iterations=     9 aa    -0.100756        0.125370        -1.46453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65421307     iterations=    12 aa      2.07862        0.416201        0.993866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56935192     iterations=    10 aa     -1.84886         1.30469       -0.434057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65290589     iterations=    10 aa      1.50120        0.352200         2.22309    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41973682     iterations=    10 aa      1.15726        -2.49478        -1.68853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37385418     iterations=     7 aa      1.81361       -0.161194        -2.32545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66487672     iterations=    20 aa    -0.502687         2.34291         1.01486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39970742     iterations=    15 aa    -0.725107E-01    0.157183        -1.95284    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20474607     iterations=    15 aa     0.269510         1.06198         1.07496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37385418     iterations=     8 aa     -1.50049        0.796822         2.10012    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39970742     iterations=    15 aa    -0.124909       -0.112927         1.78679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21274485     iterations=     7 aa     0.272639        0.253556         1.97041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32357407     iterations=    14 aa      1.12561         1.21587        0.719506    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20474607     iterations=    11 aa    -0.189699         1.19981         1.79077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66487672     iterations=    10 aa      1.31783         1.74415        0.108585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40763724     iterations=    20 aa    -0.340614       -0.427815E-01     3.24528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66487672     iterations=     9 aa     -1.75054         2.04775         1.38830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24642554     iterations=    12 aa     0.982171       -0.763522         1.56675    
guidesymopt> BEST orientation guidesym value     -21.20474607     for aa     0.2695104791         1.061984932         1.074963980     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2353685     RMS=    0.7373986440E-02
guidesymcheck> mean and sd:         0.4556019415        0.3727311982 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.0461452969        2.0461452969       -3.6257737190
guidesymcheck> mean and sd:         0.4370546247        0.3168730587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54262 E=    -120.063838138880     steps=  181 RMS= 0.70989E-02 Markov E=    -121.235368536155     t=     3277.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54263 E=    -119.576166074261     steps=  195 RMS= 0.78666E-02 Markov E=    -121.235368536155     t=     3277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54264 E=    -121.243392590346     steps=   62 RMS= 0.65724E-02 Markov E=    -121.235368536155     t=     3277.3
guidesymopt> initial guidesym value for identity orientation=    -20.31299183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66651956    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71612617     iterations=    14 aa     -1.08122        0.556952E-01    -1.62616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31761720     iterations=    10 aa      1.08451         1.14186       -0.604408    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00548930     iterations=    11 aa     0.613188         2.48183        -1.03745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68885221     iterations=    17 aa     0.555929         1.54348       -0.757830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42418490     iterations=    11 aa     0.807537E-01     1.32129        0.260558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25033167     iterations=     8 aa     -2.38277        0.597176         1.44646    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66651956     iterations=     7 aa     -1.58961         1.20845        0.561539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66858393     iterations=    12 aa    -0.499913       -0.634113       -0.275802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61206444     iterations=    10 aa      1.49470        0.916168        0.860815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62430159     iterations=     9 aa    -0.917979        -2.58174         1.31823    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00548930     iterations=     9 aa    -0.260782        -1.01327        -2.04766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25033167     iterations=     7 aa    -0.510222E-01     2.04130       -0.131395E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68885221     iterations=    14 aa     0.588069        -1.45160        0.380940    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24603208     iterations=     8 aa      1.17351       -0.555274        -2.07631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62465616     iterations=     8 aa      1.00612         2.17719        0.559806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61206444     iterations=     8 aa     -1.30104        0.786844       -0.834485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40677426     iterations=     6 aa      1.88461       -0.124985        -1.30315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61206444     iterations=    11 aa     0.129145        -2.18732         2.42865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71612617     iterations=    17 aa    -0.163846       -0.990849         1.04697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43570867     iterations=    12 aa     0.664632         2.71363        0.539133    
guidesymopt> BEST orientation guidesym value     -21.24603208     for aa      1.173507241       -0.5552735824        -2.076305732     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2433926     RMS=    0.6572444771E-02
guidesymcheck> mean and sd:         0.4520974942        0.3743152898 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.0020955394        2.0020955394       -3.6624218670
guidesymcheck> mean and sd:         0.4351356153        0.3236020002 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54265 E=    -119.923126824006     steps=  101 RMS= 0.62877E-02 Markov E=    -121.243392590346     t=     3277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54266 E=    -121.090459924332     steps=   75 RMS= 0.61597E-02 Markov E=    -121.243392590346     t=     3277.4
guidesymopt> initial guidesym value for identity orientation=    -20.10050366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81161026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13178297     iterations=     9 aa      1.70522        0.417025       -0.922139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30585966     iterations=    10 aa     0.603285         1.14569         1.45963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37841010     iterations=    14 aa      1.23504        0.676540         1.91504    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96645569     iterations=    13 aa     0.402130        -2.14904         1.11284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56479561     iterations=    15 aa      1.10309         1.33790        -1.28485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33357285     iterations=     9 aa     -2.11928       -0.950081        0.701514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23717545     iterations=    14 aa     -2.24676         2.40202       -0.251575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82678936     iterations=     9 aa     0.916930        0.573539E-01     1.45840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82678936     iterations=    10 aa     -1.38293         1.86109       -0.219480    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96645569     iterations=    20 aa     0.856555        0.772499       -0.212587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30585966     iterations=    12 aa     0.960743       -0.992276        -1.82428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06490566     iterations=     7 aa     0.168415        -2.14113       -0.260182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17029921     iterations=    13 aa     -1.59223        0.347518        -1.22637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28270253     iterations=    13 aa      2.16469         1.68582        0.492717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62849241     iterations=    12 aa    -0.551342       -0.758955        0.180499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62849241     iterations=    12 aa     -1.06806        0.727705E-01    -1.67472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62849241     iterations=     7 aa    -0.118408       -0.985649         1.11806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17060574     iterations=     6 aa     -2.11205        0.625618        -2.11436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81161026     iterations=     6 aa      2.08772       -0.846382        0.352620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81161026     iterations=    10 aa    -0.501234        0.776643       -0.534770    
guidesymopt> BEST orientation guidesym value     -20.96645569     for aa     0.8565554578        0.7724994472       -0.2125868327     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0904599     RMS=    0.6159661695E-02
guidesymcheck> mean and sd:         0.4351052122        0.4041992257 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.9523641372        1.9523641372       -3.1498046063
      62        2.1346824440        2.1346824440       -3.3339899847
guidesymcheck> suggest replacing atom       62 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54267 E=     -120.1961573622 steps=  104 RMS= 0.75968E-02                               t=     3277.5
guidesymcheck> suggest replacing atom       24 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54268 E=     -119.4764253850 steps=   55 RMS= 0.75921E-02                               t=     3277.5
guidesymcheck> mean and sd:         0.4690383751        0.4058738751 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0049841755        2.9572775133       -3.4742473273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54269 E=    -118.999841574274     steps=  126 RMS= 0.71913E-02 Markov E=    -121.090459924332     t=     3277.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54270 E=    -119.782308375098     steps=   97 RMS= 0.60294E-02 Markov E=    -121.090459924332     t=     3277.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54271 E=    -120.786479331857     steps=  114 RMS= 0.73338E-02 Markov E=    -121.090459924332     t=     3277.7
guidesymopt> initial guidesym value for identity orientation=    -20.13815802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72290140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98087356     iterations=    22 aa     -1.56596        0.803378         3.04782    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54281720     iterations=     8 aa    -0.953932E-01    -1.02092         1.31332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72290140     iterations=    10 aa      2.32969        0.321917         1.04098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25342233     iterations=    22 aa    -0.749525         1.61049        0.771066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28659416     iterations=    13 aa      1.56220        -1.17745        -1.34747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72290140     iterations=    13 aa    -0.344823        0.968537       -0.770033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78635325     iterations=    12 aa     -2.28503        -1.37141         1.11447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72290140     iterations=    11 aa      1.66696        -1.35026        0.147729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78635325     iterations=    15 aa    -0.607530       -0.988270        -2.60068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21283812     iterations=     7 aa    -0.756416        -1.67417         1.21284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54281720     iterations=    13 aa     0.521580        -1.10312         2.26319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28659416     iterations=    12 aa     -1.42299        0.897826E-02   -0.519427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42615225     iterations=     9 aa     0.640010E-01    -1.52336       -0.191095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17047828     iterations=     9 aa      1.23395        -2.01321        0.112971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34093876     iterations=    10 aa    -0.629273         1.57926        -2.86451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26396673     iterations=     7 aa    -0.443666E-01    0.595541        -2.16309    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98087356     iterations=     7 aa     -1.19719        -1.74545        0.107456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54281720     iterations=    15 aa     0.478021         2.22600        0.653789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54281720     iterations=    16 aa      2.32838       -0.907673        -1.15880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78635325     iterations=    10 aa     0.723805       -0.415093        0.360064    
guidesymopt> BEST orientation guidesym value     -20.98087356     for aa     -1.197192954        -1.745446545        0.1074558285     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7864793     RMS=    0.7333770086E-02
guidesymcheck> mean and sd:         0.3999977130        0.2488972273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4356603391        0.3293945947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8507998028        2.5772749732       -3.5342699293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54272 E=    -120.676802529858     steps=   75 RMS= 0.62572E-02 Markov E=    -120.786479331857     t=     3277.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54273 E=    -119.054618092611     steps=   81 RMS= 0.64122E-02 Markov E=    -120.786479331857     t=     3277.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54274 E=    -120.826108038160     steps=   74 RMS= 0.44385E-02 Markov E=    -120.786479331857     t=     3277.9
guidesymopt> initial guidesym value for identity orientation=    -20.17061858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66741129    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44248370     iterations=    15 aa     -1.12773        0.215231E-01    -1.85123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19810415     iterations=     9 aa    -0.287837        0.728640       -0.108636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14980073     iterations=    10 aa    -0.615689         1.92028        0.472708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66741129     iterations=    14 aa      1.89547        -1.01031        0.358783    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35424345     iterations=    15 aa    -0.740803         1.40154        -2.70467    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96545838     iterations=    14 aa      1.14547        -1.16427        -2.89951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33636342     iterations=    11 aa      1.25966         1.15333         1.14829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57718190     iterations=    10 aa    -0.500428       -0.809861        0.454259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30154720     iterations=     4 aa    -0.360436E-01    0.205924        0.382562    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29728875     iterations=     8 aa     -1.30206       -0.748450        0.951864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38293031     iterations=     8 aa     0.692070       -0.495079        -1.56434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30154720     iterations=     7 aa      3.03087       -0.596923        0.317117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72012330     iterations=     7 aa     -1.37402         1.84995       -0.226887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72012330     iterations=    19 aa     0.586071         2.49333        -1.02451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14980073     iterations=    14 aa     -1.48677       -0.301383        -2.24836    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96545838     iterations=    10 aa    -0.240656         1.13380         1.61572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29819439     iterations=     8 aa      2.71934        0.233467        0.292299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30154720     iterations=    11 aa     0.383340E-01    0.205181       -0.330809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21748443     iterations=    10 aa     -2.15018       -0.511006E-01     1.48748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44248370     iterations=     8 aa      2.40110        0.795042E-01    -1.02176    
guidesymopt> BEST orientation guidesym value     -20.96545838     for aa      1.145470810        -1.164267316        -2.899509800     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8261080     RMS=    0.4438533982E-02
guidesymcheck> mean and sd:         0.4342114143        0.3026269843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7012700207        1.7012700207       -3.4533457037
guidesymcheck> mean and sd:         0.4050256467        0.2442461075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54275 E=    -120.788368589641     steps=   55 RMS= 0.72202E-02 Markov E=    -120.826108038160     t=     3278.0
guidesymopt> initial guidesym value for identity orientation=    -20.17947867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82854207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34376956     iterations=    25 aa      1.08526       -0.465858       -0.148805E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40370009     iterations=    16 aa     0.516917        -1.12076         2.67430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13476038     iterations=     8 aa    -0.569940E-01   -0.601273       -0.562122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36187899     iterations=    14 aa     -2.52326        0.854799       -0.416307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32076563     iterations=    17 aa     0.880595       -0.580879       -0.412668    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07080766     iterations=    12 aa     0.862539        0.601795       -0.526456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35419760     iterations=    16 aa     -2.83649        -1.11163       -0.303801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36438358     iterations=    10 aa     -1.35819         1.04530        -2.51988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35419760     iterations=    10 aa     -1.85193        -2.31753       -0.196705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82854207     iterations=     7 aa     0.121561         1.16621        -1.60203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31662597     iterations=    14 aa    -0.597058        -2.54277        0.418678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34376956     iterations=    11 aa    -0.278131        -1.54797        -2.29024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56157175     iterations=    11 aa      2.38040       -0.484138        -1.00066    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07080766     iterations=    16 aa     0.547395E-01     1.10124         1.12433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47034254     iterations=    13 aa      2.40408       -0.426976E-01    -1.09761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38885555     iterations=    11 aa      1.59646        -1.16577        -1.34217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26001449     iterations=     8 aa      1.71241        0.496920        -1.12101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82854207     iterations=    17 aa     -1.06233        0.234173         1.02648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34376956     iterations=    12 aa    -0.735623         1.98948        -1.03913    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07080766     iterations=    10 aa     -1.28401        -1.66614        0.180144E-01
guidesymopt> BEST orientation guidesym value     -21.07080766     for aa     0.5473945804E-01     1.101236314         1.124326762     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7883686     RMS=    0.7220214561E-02
guidesymcheck> mean and sd:         0.4200056374        0.2857051871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3993415552        1.3993415552       -3.4771292202
guidesymcheck> mean and sd:         0.4017552849        0.2551123851 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54276 E=    -120.247615043359     steps=  107 RMS= 0.56683E-02 Markov E=    -120.788368589641     t=     3278.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54277 E=    -120.893072281769     steps=   82 RMS= 0.67354E-02 Markov E=    -120.788368589641     t=     3278.1
guidesymopt> initial guidesym value for identity orientation=    -19.99124018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89343024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92593972     iterations=     8 aa      1.81470        -1.67084       -0.566902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12187515     iterations=    11 aa     0.125544       -0.538827         2.63801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12187515     iterations=    11 aa      1.64295        -2.55013       -0.615641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32662937     iterations=     7 aa     -1.39209         1.01214         1.17666    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89343024     iterations=     9 aa      1.03816        0.334355       -0.974804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30209550     iterations=     9 aa     -2.01604         1.22842        -1.09905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95900978     iterations=    10 aa     0.448946E-01    0.721187         2.44750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35095943     iterations=    13 aa      2.11868         1.31603       -0.205832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11157811     iterations=     7 aa     -1.27332       -0.787277        -2.08874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19702540     iterations=     9 aa     -1.33068        0.511102E-02    -1.97235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01293982     iterations=    10 aa    -0.318589       -0.708878         3.04030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95969843     iterations=    10 aa     0.189351       -0.444672        -1.94292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10260021     iterations=    10 aa    -0.531951E-01    0.135264        0.236931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15777312     iterations=     9 aa      1.69095        -1.03521        -1.31052    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89343024     iterations=    10 aa      1.20794       -0.184178        -1.79257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01293982     iterations=     8 aa     0.177966        -2.83351       -0.642627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42868541     iterations=    13 aa    -0.490672       -0.749788        0.421736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27078901     iterations=    12 aa     0.216926       -0.931018         1.47062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19702540     iterations=    12 aa     0.603255         1.96498        0.194336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10054723     iterations=    10 aa    -0.752238       -0.730481         2.68590    
guidesymopt> BEST orientation guidesym value     -20.89343024     for aa      1.207940172       -0.1841777782        -1.792568764     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8930723     RMS=    0.6735449626E-02
guidesymcheck> mean and sd:         0.4331160432        0.3193568634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.4715940151        1.4715940151       -3.4039387117
guidesymcheck> mean and sd:         0.4251834446        0.2873695560 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54278 E=    -118.981520050052     steps=  151 RMS= 0.73869E-02 Markov E=    -120.893072281769     t=     3278.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54279 E=    -119.929854152169     steps=  111 RMS= 0.65294E-02 Markov E=    -120.893072281769     t=     3278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54280 E=    -119.618001721894     steps=  112 RMS= 0.79532E-02 Markov E=    -120.893072281769     t=     3278.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54281 E=    -119.306525449357     steps=   98 RMS= 0.76939E-02 Markov E=    -120.893072281769     t=     3278.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54282 E=    -120.782953407809     steps=   89 RMS= 0.61380E-02 Markov E=    -120.893072281769     t=     3278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54283 E=    -119.588685939249     steps=  120 RMS= 0.61875E-02 Markov E=    -120.893072281769     t=     3278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54284 E=    -120.195968881726     steps=  135 RMS= 0.71062E-02 Markov E=    -120.893072281769     t=     3278.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54285 E=    -119.479050793862     steps=   73 RMS= 0.71670E-02 Markov E=    -120.893072281769     t=     3278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54286 E=    -119.582718162837     steps=   96 RMS= 0.72731E-02 Markov E=    -120.893072281769     t=     3278.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54287 E=    -119.454334138701     steps=   91 RMS= 0.65559E-02 Markov E=    -120.893072281769     t=     3278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54288 E=    -120.955737092012     steps=   90 RMS= 0.48138E-02 Markov E=    -120.893072281769     t=     3278.8
guidesymopt> initial guidesym value for identity orientation=    -19.94316604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19241419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40039189     iterations=     7 aa     -2.51360        0.811179        -1.19615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52858986     iterations=    15 aa      2.39446       -0.816583        -1.02839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18661368     iterations=     8 aa     -2.20945        0.701018         1.26841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31097194     iterations=    12 aa    -0.529792        -1.42085         1.50747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14777882     iterations=     7 aa    -0.149209        0.135989         1.02248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01925938     iterations=     5 aa     -1.69563       -0.916288E-01     2.45815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02503761     iterations=     9 aa    -0.643521         2.26284        -1.03077    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52858986     iterations=    10 aa    -0.770624       -0.419868       -0.445480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49926531     iterations=    11 aa    -0.439720         1.12703       -0.766094    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52858986     iterations=    15 aa     0.269313        -1.02196         2.01876    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52858986     iterations=    24 aa      2.17902        0.759060       -0.419109    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63683174     iterations=    10 aa     0.936006        0.649143       -0.432048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19241419     iterations=     9 aa      1.85157         2.10895       -0.701880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09842855     iterations=     7 aa     0.909567E-01    -1.58463         1.04364    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63683174     iterations=    13 aa      2.30731        -1.54881         1.74458    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63683174     iterations=    13 aa     -2.09368       -0.349803       -0.848645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26412207     iterations=     8 aa    -0.162911        -1.48135       -0.392293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49059095     iterations=    20 aa     -2.35839        0.187324        0.641180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01925938     iterations=     7 aa      2.32020       -0.349607         1.54317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34262823     iterations=     8 aa     0.952584        0.430859       -0.200619    
guidesymopt> BEST orientation guidesym value     -20.63683174     for aa      2.307306005        -1.548808823         1.744580637     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9557371     RMS=    0.4813833659E-02
guidesymcheck> mean and sd:         0.4642368138        0.2845359911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3714049260        1.3714049260       -3.4565940206
guidesymcheck> mean and sd:         0.4742502915        0.3077012064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54289 E=    -120.953089247190     steps=   61 RMS= 0.64465E-02 Markov E=    -120.955737092012     t=     3278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54290 E=    -120.619013477429     steps=   86 RMS= 0.73727E-02 Markov E=    -120.953089247190     t=     3279.0
guidesymopt> initial guidesym value for identity orientation=    -19.74723488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54535375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04248136     iterations=    14 aa     0.593376         1.47846       -0.857894    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59287161     iterations=    25 aa     0.608317E-01    -2.17895        0.930580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27394973     iterations=    23 aa    -0.969063        0.171828        -1.79903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89883952     iterations=     7 aa      2.02194        -1.06916        -1.98328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13710823     iterations=    10 aa     -1.52791       -0.386487        0.104428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43289272     iterations=    12 aa     -1.05832        0.435126        0.777851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07613635     iterations=    10 aa     0.669441        -2.71880         1.22688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27394973     iterations=    19 aa    -0.958808        0.703854        -2.61506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88153442     iterations=     9 aa     -1.44440         1.02846        -2.28349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92239566     iterations=     5 aa      1.46722         1.14899         1.61715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54535375     iterations=     9 aa     -2.20612        0.799190        0.375617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43289272     iterations=    18 aa      2.24016        0.472259         1.22162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92639941     iterations=     9 aa     0.407916        0.411051         1.32764    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59287161     iterations=    12 aa     0.388980         1.05804        0.695020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29042290     iterations=     8 aa    -0.578437        0.927194         2.00116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96690466     iterations=     5 aa     0.155591        0.120830         2.38965    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27394973     iterations=    19 aa      1.73411         1.50675       -0.771949E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91515132     iterations=     9 aa      1.32666       -0.959272         1.77521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27394973     iterations=    20 aa    -0.981463        0.497514        -2.32807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11596375     iterations=    12 aa     -1.72557        -1.40341        0.194953    
guidesymopt> BEST orientation guidesym value     -20.59287161     for aa     0.6083168012E-01    -2.178953685        0.9305804225     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6190135     RMS=    0.7372729446E-02
guidesymcheck> mean and sd:         0.4338377423        0.2566875688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4610619582        0.3179131053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6420483338        2.0524209389       -3.0294938498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54291 E=    -118.729268071639     steps=   85 RMS= 0.73191E-02 Markov E=    -120.619013477429     t=     3279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54292 E=    -119.754767612727     steps=   93 RMS= 0.69131E-02 Markov E=    -120.619013477429     t=     3279.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54293 E=    -120.632856004000     steps=   93 RMS= 0.44122E-02 Markov E=    -120.619013477429     t=     3279.2
guidesymopt> initial guidesym value for identity orientation=    -19.69086666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10063447    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46652108     iterations=     7 aa     0.920140        0.107173         1.58788    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24676209     iterations=     9 aa     -1.35948         2.35499         1.17694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13188866     iterations=    17 aa    -0.702962        0.615243E-01    0.929591    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10063447     iterations=     9 aa    -0.520936         2.49917       -0.221460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24676209     iterations=    14 aa     0.365182       -0.986067         2.19151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91123701     iterations=     7 aa    -0.336069        0.631997        0.817831E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39035867     iterations=    22 aa      1.26350       -0.312785        -1.88541    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51077333     iterations=    17 aa     0.845182        -1.88505       -0.390952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24676209     iterations=    10 aa    -0.359319E-01   -0.922277         1.47276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24676209     iterations=    14 aa      2.02570         1.12808       -0.241669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24676209     iterations=    16 aa      2.40108        0.166203       -0.668252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86833398     iterations=     7 aa      1.63927        0.879711       -0.454563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10063447     iterations=     9 aa     0.410250       -0.451312        0.484485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14267706     iterations=    13 aa     -1.07181         1.56646        -1.68273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24676209     iterations=    24 aa    -0.784302       -0.330897       -0.650682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00221905     iterations=     6 aa     0.681297         1.42405       -0.961964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15418816     iterations=    12 aa     0.793136        0.442205        0.489156E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46652108     iterations=     9 aa    -0.981230       -0.903309        -3.03610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95314033     iterations=    11 aa      1.35401       -0.842003       -0.220852    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51077333     iterations=    18 aa      2.24604        0.795780         1.34603    
guidesymopt> BEST orientation guidesym value     -20.51077333     for aa     0.8451817603        -1.885046807       -0.3909516925     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6328560     RMS=    0.4412218524E-02
guidesymcheck> mean and sd:         0.5058116899        0.4037902252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8700350855        1.8700350855       -3.6410877483
guidesymcheck> mean and sd:         0.4970306733        0.3745173163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6568000822        2.1190502590       -2.1890861838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54294 E=    -120.400026795375     steps=   69 RMS= 0.77395E-02 Markov E=    -120.632856004000     t=     3279.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54295 E=    -119.201684392510     steps=   72 RMS= 0.38853E-02 Markov E=    -120.632856004000     t=     3279.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54296 E=    -120.534999917103     steps=   92 RMS= 0.75205E-02 Markov E=    -120.632856004000     t=     3279.3
guidesymopt> initial guidesym value for identity orientation=    -19.65535767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08374675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86177826     iterations=    10 aa      1.93185        -1.53771        0.402991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37681975     iterations=    17 aa     -1.81345         1.43347        0.499942E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08266063     iterations=    10 aa     -2.13042         1.20737        -1.00573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15575155     iterations=    14 aa      1.08796         1.26287         1.06570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25023473     iterations=    16 aa      1.06797        0.103565        -1.74792    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41893242     iterations=    14 aa     -2.27401        0.808087        -1.29853    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19664671     iterations=    15 aa      1.94416         1.23993       -0.263955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08266063     iterations=    10 aa    -0.860192        -2.18171        0.767904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86177826     iterations=    10 aa    -0.909996       -0.748984E-01     2.28624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78642293     iterations=     8 aa    -0.453677        -1.58032        -1.26639    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14583790     iterations=    17 aa     -2.85214         1.62203         1.31092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78323595     iterations=     9 aa      2.94317       -0.220216       -0.372593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08373835     iterations=     9 aa      2.37618       -0.134284        -1.93220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14583790     iterations=    13 aa    -0.763453       -0.378696       -0.191901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86714518     iterations=     9 aa      1.78546       -0.461305        -2.55672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90560027     iterations=     8 aa    -0.321533         1.48620        -1.98657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90442730     iterations=    16 aa     -1.76873        -1.04013         1.13809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19664671     iterations=    13 aa      1.95925         1.21840       -0.275586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16952334     iterations=    15 aa      1.09078        -2.27822       -0.461576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15575155     iterations=    11 aa    -0.941469         1.71526        -1.83576    
guidesymopt> BEST orientation guidesym value     -20.41893242     for aa     -2.274007044        0.8080871857        -1.298532830     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5349999     RMS=    0.7520488158E-02
guidesymcheck> mean and sd:         0.4732332791        0.3157608940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5582322782        1.5582322782       -3.5279024414
guidesymcheck> mean and sd:         0.5115882699        0.3756680192 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8264299322        2.8331405528       -3.3814101509
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54297 E=    -119.555154098123     steps=  100 RMS= 0.75555E-02 Markov E=    -120.534999917103     t=     3279.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54298 E=    -120.545013684269     steps=   61 RMS= 0.73744E-02 Markov E=    -120.534999917103     t=     3279.5
guidesymopt> initial guidesym value for identity orientation=    -19.66896299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39851235    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27231376     iterations=    13 aa    -0.780378       -0.317950       -0.227083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97905216     iterations=     9 aa     -1.88635        0.119327         2.02188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87309585     iterations=     8 aa      2.79679        -1.14985       -0.467688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91313706     iterations=    12 aa    -0.331308E-01    0.189957       -0.839825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91313706     iterations=    11 aa    -0.711472E-01    0.174586       -0.412536    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50199981     iterations=    18 aa     0.727745       -0.384018        0.515103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81064927     iterations=    11 aa    -0.368858         1.46705        -1.93651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14570717     iterations=    10 aa      1.49179        0.416336        0.131906    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50199981     iterations=    12 aa     -2.33475        0.518316        0.529404    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26682961     iterations=    10 aa    -0.364601       -0.883668         1.11711    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50199981     iterations=     9 aa     0.786531       -0.282421        0.780301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27231376     iterations=    15 aa      1.12500         2.08809        0.571213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00338250     iterations=    13 aa    -0.800013       -0.929880        -1.14737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82708043     iterations=     8 aa     0.424366         1.95842        -1.95310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14570717     iterations=    12 aa      1.55234       -0.266283       -0.566142    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98212256     iterations=    10 aa     0.450520       -0.349550        -1.44315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06112840     iterations=     9 aa      1.14089         1.60032       -0.403467    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73670671     iterations=    14 aa      1.09670        -1.29135        -2.87304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50199981     iterations=    13 aa      1.09307         2.43370        -1.08433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05078359     iterations=    11 aa      1.44673        -2.06124       -0.386540    
guidesymopt> BEST orientation guidesym value     -20.73670671     for aa      1.096702857        -1.291352224        -2.873037013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5450137     RMS=    0.7374401842E-02
guidesymcheck> mean and sd:         0.4479875629        0.3403087668 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.7956318389        1.7956318389       -2.9490609782
guidesymcheck> mean and sd:         0.4097733320        0.2693267962 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.2305071244        1.4702170146       -3.1831676933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54299 E=    -119.454695277797     steps=   84 RMS= 0.54076E-02 Markov E=    -120.545013684269     t=     3279.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54300 E=    -120.023922055020     steps=   70 RMS= 0.38581E-02 Markov E=    -120.545013684269     t=     3279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54301 E=    -119.851656823196     steps=   94 RMS= 0.79424E-02 Markov E=    -120.545013684269     t=     3279.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54302 E=    -120.546197901034     steps=   69 RMS= 0.49742E-02 Markov E=    -120.545013684269     t=     3279.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54303 E=    -118.988838172135     steps=   98 RMS= 0.67622E-02 Markov E=    -120.546197901034     t=     3279.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54304 E=    -120.546184698113     steps=   63 RMS= 0.63057E-02 Markov E=    -120.546197901034     t=     3279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54305 E=    -120.353641188545     steps=   87 RMS= 0.65115E-02 Markov E=    -120.546184698113     t=     3279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54306 E=    -120.192484638263     steps=   98 RMS= 0.73440E-02 Markov E=    -120.546184698113     t=     3279.9
guidesymopt> initial guidesym value for identity orientation=    -19.79125429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36491552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73832813     iterations=     8 aa      2.56786       -0.624663        0.748494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18908716     iterations=     9 aa     0.483908        -2.03546       -0.570645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58157198     iterations=    10 aa    -0.782770         2.16877        0.177721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94463752     iterations=    18 aa     -1.28255         1.42054        -1.43460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93194072     iterations=     8 aa    -0.671170         1.46515        -1.06659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98630899     iterations=    16 aa     0.939836        -1.11999        -1.62642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29253847     iterations=    18 aa      2.02729        0.354784         1.20527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97338373     iterations=    13 aa    -0.213335       -0.896127E-01     2.60232    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36491552     iterations=    12 aa     -2.38818       -0.320771       -0.697508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29253847     iterations=    16 aa      1.95760       -0.143071        0.894486    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36491552     iterations=    22 aa     0.782367        0.364396       -0.754083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68864116     iterations=    13 aa     -1.12825         1.52036       -0.573011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98630899     iterations=    15 aa     -1.40701        -1.39701        0.932966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14316426     iterations=    12 aa      2.24590        -1.08666        0.802724E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78269313     iterations=     8 aa    -0.849599         1.54677        0.620889    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92908988     iterations=    23 aa     0.999657        -1.02853        0.786947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92908988     iterations=     7 aa     -2.13773        0.738483E-01     1.68384    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.36491552     iterations=    13 aa    -0.668767        0.929684         2.50214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11919521     iterations=     8 aa    -0.448004        -1.00902       -0.173811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32140407     iterations=    13 aa     0.579026        -1.04667         2.70799    
guidesymopt> BEST orientation guidesym value     -20.36491552     for aa     0.7823668875        0.3643961949       -0.7540827647     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1924846     RMS=    0.7343963209E-02
guidesymcheck> mean and sd:         0.4498183357        0.3058446069 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.9422756930        1.9422756930       -3.2931818439
guidesymcheck> mean and sd:         0.4830344938        0.3632448118 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.8536680562        2.1546153117       -3.6023852309
       7        1.8700528874        2.9164712765       -3.5491827637
guidesymcheck> suggest replacing atom        7 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54307 E=     -119.1224758635 steps=   69 RMS= 0.76465E-02                               t=     3280.0
guidesymcheck> suggest replacing atom       44 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54308 E=     -119.1328167896 steps=   68 RMS= 0.67156E-02                               t=     3280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54309 E=    -119.605649209139     steps=  110 RMS= 0.67329E-02 Markov E=    -120.192484638263     t=     3280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54310 E=    -118.801115299429     steps=  116 RMS= 0.79184E-02 Markov E=    -120.192484638263     t=     3280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54311 E=    -119.747635389554     steps=  119 RMS= 0.55297E-02 Markov E=    -120.192484638263     t=     3280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54312 E=    -119.675389836046     steps=  130 RMS= 0.78808E-02 Markov E=    -120.192484638263     t=     3280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54313 E=    -119.850855575199     steps=  128 RMS= 0.74926E-02 Markov E=    -120.192484638263     t=     3280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54314 E=    -119.561507524012     steps=  100 RMS= 0.73088E-02 Markov E=    -120.192484638263     t=     3280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54315 E=    -119.188903490638     steps=  125 RMS= 0.68386E-02 Markov E=    -120.192484638263     t=     3280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54316 E=    -120.073012332794     steps=   95 RMS= 0.45161E-02 Markov E=    -120.192484638263     t=     3280.5
guidesymopt> initial guidesym value for identity orientation=    -19.93953413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94117625    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44812890     iterations=     8 aa     0.996106       -0.269582        -2.09793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03158997     iterations=    11 aa     -1.51270        -1.03053        -2.41097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01400831     iterations=     8 aa     -2.22600        0.378879         1.76298    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44812890     iterations=    12 aa     -2.33864       -0.521915       -0.640136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92693686     iterations=    12 aa    -0.154345        0.666865E-01     1.86001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01400831     iterations=    10 aa      2.00670        0.219324         2.51788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96005455     iterations=    10 aa    -0.187581       -0.465332        -1.68354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22182870     iterations=    11 aa     -2.51091       -0.233327        0.543708    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51339520     iterations=    16 aa      1.36905         1.84112        0.276771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44627664     iterations=     8 aa     0.443937        -2.02581       -0.836578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44627664     iterations=     8 aa      2.12400        0.476552         1.14593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44627664     iterations=    25 aa    -0.655865        0.984928       -0.501020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14249599     iterations=     7 aa     0.944020        0.854559        -2.10202    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94117625     iterations=    10 aa      2.52946        -1.86402        0.167732E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51339520     iterations=    15 aa    -0.768993       -0.401235       -0.347211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44627664     iterations=    11 aa    -0.732489        -2.20774        -1.42975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14249599     iterations=     9 aa     0.929614        -1.91038        0.132292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44627664     iterations=    20 aa    -0.142724         1.26861        -1.32841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14538127     iterations=    17 aa     -2.63818        0.447025E-01     2.07658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83710445     iterations=    19 aa      1.67421         1.69188        -1.22128    
guidesymopt> BEST orientation guidesym value     -20.51339520     for aa      1.369053736         1.841122623        0.2767711417     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0730123     RMS=    0.4516135905E-02
guidesymcheck> mean and sd:         0.4674481442        0.3223347484 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4642424823        0.3041947361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3849441811        2.7850115779       -3.6139318663
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54317 E=    -119.775113071982     steps=  165 RMS= 0.73517E-02 Markov E=    -120.073012332794     t=     3280.6
guidesymopt> initial guidesym value for identity orientation=    -19.68101951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24795080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14352610     iterations=     9 aa     -1.22058        0.248980        0.786909    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24795080     iterations=    11 aa     0.719250       -0.388782        0.607883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62737044     iterations=    13 aa     -2.51593         1.70096       -0.374753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13702707     iterations=    14 aa      1.99766        -1.83337         1.39836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76879833     iterations=    10 aa    -0.116651         2.83060        0.539428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76879833     iterations=     7 aa     0.165116         2.79966        0.494370    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.24795080     iterations=    13 aa     -2.51197       -0.555105        0.940569    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.24795080     iterations=    13 aa     0.361825       -0.730671       -0.555126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74252690     iterations=     6 aa    -0.601013         1.10972         1.08607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69891329     iterations=     7 aa     -1.88988         1.01890         1.29064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13702707     iterations=    15 aa     -2.42446        0.824691        -1.26153    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30513508     iterations=     9 aa      1.38171        -2.68514        -1.30338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57518165     iterations=    14 aa     0.262127E-01    0.561678       -0.323490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.57946669     iterations=    10 aa      1.56975        0.878000        0.965737E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13702707     iterations=    11 aa     -1.32611        -1.73697       -0.942753E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81651295     iterations=    10 aa     -1.79085       -0.591004       -0.519128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24795080     iterations=    22 aa     -1.82978         1.46148        0.142216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24795080     iterations=     9 aa    -0.113531       -0.904831        -1.65050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57946669     iterations=     8 aa    -0.242583        -1.52575         1.60270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68824828     iterations=    10 aa      1.68827        0.542533         1.40738    
guidesymopt> BEST orientation guidesym value     -20.30513508     for aa      1.381711716        -2.685139223        -1.303377156     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7751131     RMS=    0.7351737260E-02
guidesymcheck> mean and sd:         0.4651047139        0.3230084146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5439750038        1.5439750038       -3.3460845647
guidesymcheck> mean and sd:         0.4921568079        0.3476101529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54318 E=    -120.267694908052     steps=  191 RMS= 0.72258E-02 Markov E=    -119.775113071982     t=     3280.8
guidesymopt> initial guidesym value for identity orientation=    -19.85990388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89759769    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26443059     iterations=    19 aa    -0.836637        0.451266        0.607920    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26443059     iterations=    22 aa      2.33961       -0.123243        0.823427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07938576     iterations=    21 aa     0.352580         1.19301        0.554681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09031488     iterations=    10 aa     -2.51733       -0.159260       -0.592386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78113050     iterations=    17 aa     -1.30011        -1.34948        0.894373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77105815     iterations=     9 aa    -0.295499       -0.437936         2.66412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09862381     iterations=    11 aa     -2.28286        0.987019        0.492413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09031488     iterations=     8 aa     -2.04232         2.09247        -1.09101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07938576     iterations=    14 aa     -2.17465        0.160864        -1.32062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78113050     iterations=    14 aa    -0.422805        -2.09852         1.61339    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.26443059     iterations=    12 aa     0.512738        -2.20928       -0.568147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14440111     iterations=    13 aa      1.38656        -2.78250        -1.28152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67286731     iterations=    10 aa     0.432748        -1.46011       -0.340159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14440111     iterations=    10 aa    -0.794839       -0.257941       -0.814612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78005890     iterations=    18 aa     0.837804         1.57960        0.420563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14440111     iterations=    11 aa    -0.860068        0.843830        -2.80299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09862381     iterations=    15 aa     0.870725         2.46031       -0.795070    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14440111     iterations=    15 aa    -0.645044       -0.493518       -0.174798    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.26443059     iterations=    10 aa    -0.702341        -2.35497        -1.06773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.49208556     iterations=     7 aa     -2.68745       -0.538235        -1.16102    
guidesymopt> BEST orientation guidesym value     -20.26443059     for aa     0.5127376163        -2.209281557       -0.5681465584     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2676949     RMS=    0.7225780825E-02
guidesymcheck> mean and sd:         0.4782579787        0.3384821901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9147119425        1.9147119425       -2.9828672621
guidesymcheck> mean and sd:         0.4360900806        0.2616924310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.2268507885        2.1002445298       -3.8134406566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54319 E=    -119.692522368209     steps=  195 RMS= 0.76134E-02 Markov E=    -120.267694908052     t=     3280.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54320 E=    -120.348527544703     steps=   96 RMS= 0.72324E-02 Markov E=    -120.267694908052     t=     3281.0
guidesymopt> initial guidesym value for identity orientation=    -19.63700001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87908201    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17420138     iterations=    11 aa      1.81586        -2.35630        -1.23747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59758631     iterations=    13 aa     -1.72035        0.277520         1.33192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06192322     iterations=    12 aa     0.162274         1.91817       -0.480632E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78382985     iterations=    12 aa     -1.23182        -1.01787        -1.25410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06136346     iterations=     8 aa     -2.05630         1.55653        -1.82035    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28741244     iterations=    15 aa    -0.955976        -1.25205         3.08531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59758631     iterations=    10 aa     0.585379E-01    -1.62651       -0.787891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63837748     iterations=    13 aa      1.87780        -1.71536         1.14396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17420138     iterations=    12 aa    -0.390012       -0.703121        0.574570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67478248     iterations=     6 aa      2.05115        -1.59367       -0.484603E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06192322     iterations=    11 aa    -0.972177       -0.909265        -1.33064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67478248     iterations=     8 aa     0.698517E-01    0.661068        -2.10107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17420138     iterations=    14 aa     0.443012       -0.930776         2.34210    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.28741244     iterations=    13 aa      2.40333        0.681268         1.12326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90151794     iterations=     7 aa      1.03418        0.268274         1.34444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52992720     iterations=     8 aa     0.491939        0.747496         1.76392    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.28741244     iterations=    22 aa      1.13844        -1.90538       -0.220847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.52105056     iterations=     8 aa     -1.41976       -0.715947       -0.812030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17420138     iterations=     8 aa     -1.85833         2.17484         1.19475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93655461     iterations=    12 aa     -2.26466        -1.78453         1.10873    
guidesymopt> BEST orientation guidesym value     -20.28741244     for aa    -0.9559758980        -1.252049348         3.085307373     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3485275     RMS=    0.7232429635E-02
guidesymcheck> mean and sd:         0.4935629850        0.3728139781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7710938569        1.7710938569       -3.5341800464
guidesymcheck> mean and sd:         0.4750793762        0.3421461646 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54321 E=    -120.085366132266     steps=  113 RMS= 0.71352E-02 Markov E=    -120.348527544703     t=     3281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54322 E=    -117.765745711794     steps=   97 RMS= 0.79001E-02 Markov E=    -120.348527544703     t=     3281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54323 E=    -120.348775382670     steps=   65 RMS= 0.77946E-02 Markov E=    -120.348527544703     t=     3281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54324 E=    -119.947152791257     steps=   68 RMS= 0.75387E-02 Markov E=    -120.348775382670     t=     3281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54325 E=    -119.716180477312     steps=   81 RMS= 0.65454E-02 Markov E=    -120.348775382670     t=     3281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54326 E=    -119.175662604978     steps=   89 RMS= 0.67422E-02 Markov E=    -120.348775382670     t=     3281.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54327 E=    -120.349026682282     steps=   60 RMS= 0.55706E-02 Markov E=    -120.348775382670     t=     3281.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54328 E=    -120.348672554702     steps=   57 RMS= 0.58877E-02 Markov E=    -120.349026682282     t=     3281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54329 E=    -120.348500474825     steps=   72 RMS= 0.60987E-02 Markov E=    -120.348672554702     t=     3281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54330 E=    -119.619417194274     steps=  121 RMS= 0.62311E-02 Markov E=    -120.348500474825     t=     3281.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54331 E=    -119.441404776970     steps=   91 RMS= 0.65787E-02 Markov E=    -120.348500474825     t=     3281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54332 E=    -119.905008509518     steps=   94 RMS= 0.76762E-02 Markov E=    -120.348500474825     t=     3281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54333 E=    -118.406544909450     steps=   66 RMS= 0.79510E-02 Markov E=    -120.348500474825     t=     3281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54334 E=    -119.326916138511     steps=   98 RMS= 0.60236E-02 Markov E=    -120.348500474825     t=     3281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54335 E=    -120.347372826921     steps=   87 RMS= 0.75206E-02 Markov E=    -120.348500474825     t=     3281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54336 E=    -118.955401043197     steps=  117 RMS= 0.79428E-02 Markov E=    -120.347372826921     t=     3281.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54337 E=    -119.424975640528     steps=  106 RMS= 0.77875E-02 Markov E=    -120.347372826921     t=     3281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54338 E=    -119.355174223978     steps=   88 RMS= 0.74393E-02 Markov E=    -120.347372826921     t=     3281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54339 E=    -120.226275190432     steps=  100 RMS= 0.78922E-02 Markov E=    -120.347372826921     t=     3282.0
guidesymopt> initial guidesym value for identity orientation=    -19.63274001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18845182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69711754     iterations=    15 aa    -0.887390         1.27835        0.130263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05797699     iterations=     9 aa    -0.355435        0.768450         1.76527    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18845182     iterations=    12 aa      1.11123        0.601227E-01    -1.34431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12211462     iterations=    10 aa     0.138314E-01     1.06050        -1.44917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06392065     iterations=    11 aa    -0.955137        0.604901        0.592078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12211462     iterations=    14 aa     -1.10455       -0.632401         2.36298    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10820625     iterations=    16 aa    -0.328675         2.28903       -0.658506    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.18845182     iterations=    14 aa     0.182352         1.06507         1.09725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06392065     iterations=    17 aa     -1.51227        -1.95975        -1.49420    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16025533     iterations=    22 aa     -1.79604        0.203150        -2.67971    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.18845182     iterations=    12 aa    -0.222036         1.16116         1.73377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16025533     iterations=    10 aa    -0.366122         1.93566        0.321651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10820625     iterations=    12 aa     0.369427       -0.856750       -0.653970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68276078     iterations=    17 aa     0.343534         1.00804        -1.10468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08723197     iterations=     9 aa    -0.472072         1.79694        -1.83105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68737467     iterations=     8 aa     0.603225E-01   -0.497552E-01   -0.611795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59948871     iterations=    15 aa    -0.201254         1.17180        -2.15122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05797699     iterations=     6 aa     0.138296        0.732693        0.592156    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52690963     iterations=    11 aa     -1.06957        0.123340        -1.56448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06392065     iterations=    11 aa    -0.525155        0.986568       -0.332195    
guidesymopt> BEST orientation guidesym value     -20.52690963     for aa     -1.069567209        0.1233399881        -1.564481248     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2262752     RMS=    0.7892212151E-02
guidesymcheck> mean and sd:         0.4748074843        0.3419692350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5252562810        1.5252562810       -3.4938299439
guidesymcheck> mean and sd:         0.4638108732        0.3130739931 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54340 E=    -119.108584810052     steps=  125 RMS= 0.69768E-02 Markov E=    -120.226275190432     t=     3282.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54341 E=    -119.261737364959     steps=  136 RMS= 0.62616E-02 Markov E=    -120.226275190432     t=     3282.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54342 E=    -119.572293238846     steps=  104 RMS= 0.78241E-02 Markov E=    -120.226275190432     t=     3282.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54343 E=    -120.121142030242     steps=   79 RMS= 0.78485E-02 Markov E=    -120.226275190432     t=     3282.3
guidesymopt> initial guidesym value for identity orientation=    -19.86568341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71082879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35284058     iterations=    17 aa      2.11912       -0.399918        0.862043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91724167     iterations=     8 aa     0.786598         1.19247       -0.376078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71082879     iterations=     6 aa     0.970788         1.98966        0.431038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31301954     iterations=    13 aa    -0.750014         1.25948         1.91139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31308670     iterations=     7 aa     -2.60368         1.01633        -1.17824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77140520     iterations=    16 aa     -1.01287         1.25344       -0.139580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31308670     iterations=    17 aa      1.75218        -2.01489         1.06992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45495138     iterations=    13 aa     0.843083        0.401182         2.43195    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85000115     iterations=    10 aa      2.35925       -0.624420         1.65675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93332998     iterations=     8 aa    -0.500923         1.91036        0.315677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93332998     iterations=     7 aa     -1.91867         1.11646         1.27306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02614427     iterations=    11 aa     -1.22320        -1.26335         1.09763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85800755     iterations=     8 aa     -1.64223         1.04509        0.506996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87212333     iterations=    15 aa     -1.86306       -0.452197        -2.01700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39053840     iterations=    19 aa     0.910320        0.453101       -0.640065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45495138     iterations=    36 aa     0.551579         2.56007       -0.780413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02614427     iterations=     8 aa      1.46730        0.359747        0.271207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02614427     iterations=     7 aa     0.406190         1.85993         1.95085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85800755     iterations=    20 aa     -1.71533        0.945525        0.589879    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71082879     iterations=    11 aa    -0.980266         1.05489        -2.76268    
guidesymopt> BEST orientation guidesym value     -20.71082879     for aa     0.9707878942         1.989660895        0.4310379787     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1211420     RMS=    0.7848513934E-02
guidesymcheck> mean and sd:         0.4520458565        0.3846102268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.3976605564        2.3976605564       -3.7377698054
guidesymcheck> mean and sd:         0.4506687028        0.3374089169 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54344 E=    -119.928707484571     steps=  129 RMS= 0.46916E-02 Markov E=    -120.121142030242     t=     3282.4
guidesymopt> initial guidesym value for identity orientation=    -20.14432393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51314286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22351073     iterations=    14 aa     0.431556        0.934144        -2.27289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93798076     iterations=    16 aa     -2.50818       -0.104975E-01     1.73847    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51314286     iterations=     9 aa    -0.778400         2.34715         1.11269    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76142911     iterations=    12 aa      2.94297         1.00374       -0.667935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07459135     iterations=    10 aa      1.06160       -0.785027        -1.93445    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51314286     iterations=    17 aa      2.16144        0.656010       -0.566603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17439201     iterations=     8 aa     -2.61206        0.466728       -0.795614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08646794     iterations=     9 aa     0.942425         1.21084        -2.14072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44369418     iterations=    11 aa     -1.10932         1.85663       -0.538020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01215521     iterations=    13 aa     -1.18586        -1.18390        -1.21478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02730722     iterations=    10 aa     0.947683        -1.06648        0.643609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93105302     iterations=    16 aa      1.58403         1.29063        0.475987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93798076     iterations=    10 aa     0.980830       -0.888606         1.30004    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16326307     iterations=     9 aa     -2.10901         2.40533       -0.768352E-03
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07459135     iterations=    13 aa     0.212256         1.23533         1.66507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99999448     iterations=    16 aa     0.814601         1.48445       -0.614307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16326307     iterations=    16 aa     0.409562E-01    0.646600E-01    -2.55132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93105302     iterations=    15 aa      1.88800        -1.07618        -1.01399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85605884     iterations=     9 aa     0.730290        0.508895         2.73141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99023032     iterations=    15 aa      1.11162         2.79308        0.952651    
guidesymopt> BEST orientation guidesym value     -20.51314286     for aa    -0.7783998466         2.347150916         1.112692513     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9287075     RMS=    0.4691574104E-02
guidesymcheck> mean and sd:         0.4793610046        0.3249992032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6082279216        1.6082279216       -3.1001938689
guidesymcheck> mean and sd:         0.4724474252        0.2982331074 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54345 E=    -118.944277949478     steps=   94 RMS= 0.69451E-02 Markov E=    -119.928707484571     t=     3282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54346 E=    -119.465787590657     steps=   85 RMS= 0.74148E-02 Markov E=    -119.928707484571     t=     3282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54347 E=    -119.600523616565     steps=   96 RMS= 0.79931E-02 Markov E=    -119.928707484571     t=     3282.6
guidesymopt> initial guidesym value for identity orientation=    -20.22862104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79613568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05729961     iterations=     6 aa    -0.450828         1.07948       -0.326325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41571108     iterations=     8 aa     0.848075       -0.359686        -2.13641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16427323     iterations=    17 aa     0.582371        -1.18736       -0.707363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53920079     iterations=    12 aa     0.314583         1.00692        -1.73757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33714022     iterations=    11 aa    -0.229828       -0.299166E-01    -3.00851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08650778     iterations=     9 aa     -1.30204        -1.42670       -0.565044    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79613568     iterations=    25 aa      2.07346        0.891305       -0.493094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08650778     iterations=     9 aa     -2.27341       -0.358106E-01    -1.54819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05729961     iterations=     8 aa     0.292266         1.25302        -1.41556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16204941     iterations=    19 aa     0.453406         1.66143         1.90438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33453941     iterations=    27 aa     -2.26243       -0.560545        0.875528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03711531     iterations=     6 aa     -1.59816       -0.453374         1.04190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33714022     iterations=     7 aa      2.50403        -2.05870       -0.181470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41571108     iterations=    18 aa     0.848365       -0.346762        -2.11223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44005366     iterations=     5 aa    -0.880735        0.140422        0.496205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37182689     iterations=     8 aa      2.15126       -0.200626        0.656771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19934386     iterations=     7 aa     -1.03068        0.516726         2.77645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16204941     iterations=    11 aa     0.653464        -1.67960        -2.07351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25332524     iterations=     8 aa    -0.945176        -1.20432       -0.881236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01946474     iterations=    16 aa      2.22293         1.11356        -1.83472    
guidesymopt> BEST orientation guidesym value     -20.79613568     for aa     -1.103055135        0.3196353890        -2.077547594     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6005236     RMS=    0.7993089215E-02
guidesymcheck> mean and sd:         0.4410414223        0.2855374034 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3597948751        1.3597948751       -3.4377675437
guidesymcheck> mean and sd:         0.4606015497        0.3122904251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4340934828        1.8064092153       -3.5260856739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54348 E=    -119.559403104921     steps=  127 RMS= 0.54342E-02 Markov E=    -119.600523616565     t=     3282.7
guidesymopt> initial guidesym value for identity orientation=    -20.52269577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56511139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23763805     iterations=    11 aa    -0.652393        0.202053         1.79333    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80245472     iterations=     8 aa    -0.620081       -0.806203        -2.17208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55127593     iterations=     8 aa     -1.25484         2.34868         1.61292    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98939277     iterations=    13 aa     -1.06017        0.145713        -1.73145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80245472     iterations=    19 aa     -2.53400        0.200342        0.909889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57889901     iterations=    10 aa     -1.18093         1.40459        -1.41850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57889901     iterations=     8 aa     0.695525         1.65811         1.68271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85306402     iterations=     8 aa     -1.07539       -0.520747         2.37331    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98939277     iterations=    10 aa     -1.01877       -0.375257E-01    -1.41819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33599171     iterations=     8 aa      1.60956       -0.173154       -0.717317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87566872     iterations=    19 aa     0.952202E-01    -1.17489        -1.08045    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98939277     iterations=    14 aa     0.529497        -3.38847        -1.36424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64703952     iterations=     8 aa     -1.55160       -0.735973        -1.54921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34104814     iterations=     8 aa     0.104615       -0.903880        -2.80160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85306402     iterations=    16 aa     0.436907        -2.25911       -0.564238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47178181     iterations=    13 aa     0.862329E-01   -0.782129        0.719624E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85306402     iterations=    18 aa     -1.09374        -2.30604        -1.13722    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98939277     iterations=    10 aa      2.31868        0.220728       -0.760781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65837489     iterations=    12 aa      2.49704        0.802924        0.838196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34104814     iterations=    10 aa     0.484610       -0.501933        -1.57193    
guidesymopt> BEST orientation guidesym value     -20.98939277     for aa     0.5294974622        -3.388469375        -1.364235116     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5594031     RMS=    0.5434200675E-02
guidesymcheck> mean and sd:         0.4586046739        0.3207131466 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4552893818        1.4552893818       -3.4509154321
guidesymcheck> mean and sd:         0.4574061670        0.3217588727 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54349 E=    -118.329959641319     steps=   93 RMS= 0.63359E-02 Markov E=    -119.559403104921     t=     3282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54350 E=    -119.322993332877     steps=  139 RMS= 0.58542E-02 Markov E=    -119.559403104921     t=     3282.8
guidesymopt> initial guidesym value for identity orientation=    -20.27951431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09744802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09744802     iterations=    12 aa      1.99905       -0.811065        0.496030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70802017     iterations=    29 aa    -0.312337        -1.55497       -0.122250    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52927249     iterations=    13 aa     0.844020        0.987747E-01     2.45040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77194299     iterations=    13 aa      1.08922       -0.809129        -2.59125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77309134     iterations=    13 aa     -2.07256        0.817343        0.670932    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23935135     iterations=    14 aa    -0.840322       -0.456625       -0.459629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71110925     iterations=     9 aa     -2.81120        -1.62975        0.395354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71110925     iterations=    13 aa     0.230316       -0.205400         1.62321    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77194299     iterations=    13 aa    -0.534870         1.09519         2.19847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09744802     iterations=     8 aa    -0.874380        0.552583        0.442081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77194299     iterations=    23 aa     0.240294        0.970688        0.953260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77309134     iterations=    11 aa     -1.58312         1.46773        0.252036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77309134     iterations=    22 aa      1.24032        0.706988         2.62351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53537773     iterations=     8 aa     -1.24179         1.48921         1.16309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44786477     iterations=    12 aa      1.67764         2.77337        0.647536    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23935135     iterations=    15 aa     0.248417E-01    -1.06180         1.55372    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23935135     iterations=    15 aa    -0.502526       -0.815845        0.502545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77309134     iterations=    21 aa    -0.767146         2.02085       -0.282298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09744802     iterations=    16 aa     -3.37251       -0.435448        -1.53917    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23935135     iterations=    12 aa     -1.04549        0.478011E-01    -1.45401    
guidesymopt> BEST orientation guidesym value     -21.23935135     for aa     -1.045491065        0.4780111251E-01    -1.454014226     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.3229933     RMS=    0.5854229590E-02
guidesymcheck> mean and sd:         0.4041518783        0.2888311324 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3968955697        0.2865070750 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54351 E=    -118.895057956034     steps=   71 RMS= 0.65805E-02 Markov E=    -119.322993332877     t=     3282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54352 E=    -119.424672700887     steps=   79 RMS= 0.61623E-02 Markov E=    -119.322993332877     t=     3283.0
guidesymopt> initial guidesym value for identity orientation=    -20.26375004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75201350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38329732     iterations=     9 aa     0.142323        -1.40973        -1.36903    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12819293     iterations=    21 aa      2.24655        0.161315        0.943303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.12464654     iterations=    13 aa    -0.226474         2.36227         1.04376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76827950     iterations=    10 aa      1.95467         2.14940       -0.262080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38329732     iterations=    12 aa      1.33709        0.983150         2.13349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86640971     iterations=    10 aa    -0.726184         1.46337        0.944132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12464654     iterations=    16 aa    -0.958887       -0.313767       -0.714225    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12819293     iterations=    11 aa      2.24926        0.726284         1.18422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76827950     iterations=    15 aa    -0.290293       -0.172483        -1.92386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81982400     iterations=    19 aa      1.02959       -0.191518         1.43806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76827950     iterations=    14 aa      2.52446         1.53803       -0.350133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76827950     iterations=     8 aa     -2.97231        0.729800        0.436169    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12819293     iterations=    11 aa      1.46745        -1.49792       -0.645072E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69576647     iterations=    19 aa      2.01451       -0.752614E-01    -1.09588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12464654     iterations=    12 aa      1.06142        -1.10950         2.85582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81982400     iterations=    16 aa     -2.29348        -1.60743         1.43995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86640971     iterations=    13 aa     -1.43963         1.10702         1.61082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30061499     iterations=    13 aa    -0.499040E-01   -0.717511         1.86244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86640971     iterations=    12 aa      1.38116        -1.19092         1.51068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99909791     iterations=    16 aa     -1.43802        -1.71750        0.559584E-01
guidesymopt> BEST orientation guidesym value     -21.12819293     for aa      2.249263717        0.7262838085         1.184217859     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4246727     RMS=    0.6162293766E-02
guidesymcheck> mean and sd:         0.4695938583        0.3659409305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5997757206        1.5997757206       -2.7964888912
guidesymcheck> mean and sd:         0.4253370846        0.2953928188 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54353 E=    -118.260880045347     steps=   79 RMS= 0.79507E-02 Markov E=    -119.424672700887     t=     3283.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54354 E=    -119.719840344228     steps=  273 RMS= 0.54755E-02 Markov E=    -119.424672700887     t=     3283.2
guidesymopt> initial guidesym value for identity orientation=    -20.25064698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77001589    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77001589     iterations=    16 aa    -0.735331        -2.28593        -1.22980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25805092     iterations=     7 aa     -2.01164        -1.58074         1.87396    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86884801     iterations=    20 aa    -0.361633        0.944344         1.97619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57249555     iterations=    15 aa    -0.978141E-01     1.55859        0.368711    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86884801     iterations=     9 aa    -0.765221        0.888952         2.58956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77001589     iterations=    17 aa      2.27888        0.597521         1.15212    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15182925     iterations=    10 aa     -1.92012       -0.726400         1.24171    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86884801     iterations=    20 aa     0.455021        0.709235        0.236741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86384353     iterations=    10 aa     0.970522       -0.140294         1.60731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46331502     iterations=    19 aa     0.542669E-01   -0.156872       -0.252748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86384353     iterations=    14 aa     0.728966       -0.512336        0.739568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29713757     iterations=    10 aa     0.436525         1.80234         2.29385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29177996     iterations=     6 aa      1.76371         1.91139        0.265299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86384353     iterations=    10 aa     -1.50823         1.70736        0.169394    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86884801     iterations=    19 aa      1.59860        -2.17912         1.17271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38793538     iterations=    14 aa     0.907718        0.179283       -0.189816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38793538     iterations=    13 aa     -1.86213        -1.23898        0.318148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63581339     iterations=    12 aa     0.548065        0.264958       -0.618301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77001589     iterations=    18 aa      2.16693         1.29809         1.39475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46331502     iterations=    16 aa      2.63335        -1.96699       -0.123388    
guidesymopt> BEST orientation guidesym value     -20.86884801     for aa      1.598601546        -2.179122910         1.172708526     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7198403     RMS=    0.5475468799E-02
guidesymcheck> mean and sd:         0.4600746524        0.3583987476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.9560727521        1.9560727521       -3.6165010100
guidesymcheck> mean and sd:         0.4757507239        0.3702228295 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.9123139008        2.5676577984       -2.6585318237
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54355 E=    -118.964720181991     steps=  113 RMS= 0.69898E-02 Markov E=    -119.719840344228     t=     3283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54356 E=    -118.564187751153     steps=  107 RMS= 0.78035E-02 Markov E=    -119.719840344228     t=     3283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54357 E=    -119.799698409761     steps=  127 RMS= 0.57508E-02 Markov E=    -119.719840344228     t=     3283.4
guidesymopt> initial guidesym value for identity orientation=    -20.11983268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73040062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73040062     iterations=    11 aa     0.132548         1.16375         1.16429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36184313     iterations=     9 aa    -0.838821E-01    0.118271         1.08891    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47492940     iterations=    20 aa    -0.757150         1.90408        -1.92454    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73040062     iterations=    12 aa     -2.22951        0.798871        -1.31991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34019917     iterations=    10 aa      1.03173         2.30096        0.735815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31469945     iterations=    23 aa      2.39167        -1.00793        0.172924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47492940     iterations=     8 aa     0.258788         1.93223         1.94216    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96877797     iterations=    15 aa     0.484398         3.35056         1.49449    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96877797     iterations=    13 aa     -1.11645       -0.145257         1.61648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25242333     iterations=     8 aa     0.354258       -0.771812E-02   -0.288598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26924446     iterations=     9 aa     -1.81479        -1.01386        -1.20074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53641989     iterations=     7 aa     -1.05964       -0.209686E-01     2.12038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30425024     iterations=    10 aa    -0.938277       -0.260541        0.340090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54836913     iterations=    23 aa      1.90637         1.01312       -0.267235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73040062     iterations=     9 aa     0.257067         1.11791        0.965374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93144548     iterations=     6 aa     0.973122        0.486702        0.989490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51198415     iterations=    13 aa      1.03822        0.397981         2.01195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53641989     iterations=    12 aa      2.13333        -1.06479        0.667211    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96877797     iterations=     8 aa    -0.522242        0.856744       -0.479740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35643010     iterations=     9 aa      2.05108        0.504452        -1.76967    
guidesymopt> BEST orientation guidesym value     -20.96877797     for aa     0.4843983440         3.350558646         1.494490820     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7996984     RMS=    0.5750792644E-02
guidesymcheck> mean and sd:         0.4594696955        0.3234195207 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4388601731        0.3347140296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0014177157        2.3430251620       -2.8827954822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54358 E=    -120.175431131299     steps=  120 RMS= 0.78465E-02 Markov E=    -119.799698409761     t=     3283.5
guidesymopt> initial guidesym value for identity orientation=    -19.44894323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02483345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85334969     iterations=     7 aa     0.288593        -1.77769        0.760373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53755547     iterations=     8 aa    -0.466954        -1.90795       -0.674165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62471871     iterations=     9 aa     0.724546        -2.54770        0.635401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83417677     iterations=    10 aa     -2.10452        0.827953        0.331894    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.19921041     iterations=     8 aa     0.751819         1.12838        -2.50589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61054958     iterations=    10 aa     0.186915       -0.233299        -1.49092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79667891     iterations=    13 aa    -0.318728E-01    0.228725       -0.453449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72159981     iterations=    17 aa     0.839750        0.386214E-01    0.899383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.43074651     iterations=     9 aa    -0.691495        -1.45277        -1.49598    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.19921041     iterations=    10 aa      2.14914         1.47550         1.35901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62471871     iterations=    10 aa     -1.14177        -2.24214        0.693722E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60712328     iterations=    13 aa    -0.430196        0.114487        -2.54600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.52902301     iterations=    15 aa     -2.27512       -0.262130       -0.777755E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63806403     iterations=    13 aa     -1.08615         2.24639       -0.118855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.38615093     iterations=     9 aa    -0.348704         1.78719         1.59847    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.19921041     iterations=     8 aa    -0.509060        0.851838       -0.511254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52487898     iterations=     7 aa      1.04275        -2.02428        -1.71274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80423068     iterations=     7 aa     -1.58179        -1.31127        0.277340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56870160     iterations=     8 aa     0.746965        0.989498        -1.20891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80423068     iterations=    13 aa     -1.27382        -1.65596        0.550744    
guidesymopt> BEST orientation guidesym value     -20.19921041     for aa     0.7518189231         1.128382689        -2.505885850     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1754311     RMS=    0.7846493078E-02
guidesymcheck> mean and sd:         0.5039133854        0.3894387192 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5165837224        0.4027805894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.7713186636        3.3233459798       -3.0370686551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54359 E=    -119.071870763201     steps=   90 RMS= 0.68846E-02 Markov E=    -120.175431131299     t=     3283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54360 E=    -119.922265352518     steps=   64 RMS= 0.43190E-02 Markov E=    -120.175431131299     t=     3283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54361 E=    -120.126572754133     steps=  120 RMS= 0.72516E-02 Markov E=    -120.175431131299     t=     3283.7
guidesymopt> initial guidesym value for identity orientation=    -19.96307148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62954713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41467725     iterations=    17 aa    -0.664769         1.05201         1.89147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11069332     iterations=     9 aa     0.578679E-01     1.10775        -2.39377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44991549     iterations=    24 aa     -1.81288         2.09854        -1.68786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44991549     iterations=    10 aa     0.686387        0.858510        0.149494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17195276     iterations=     8 aa     -2.20493       -0.508330       -0.141058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38329636     iterations=     9 aa    -0.532363       -0.289757        -1.34883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35287212     iterations=     8 aa     0.506629       -0.917622         3.00037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20680118     iterations=    10 aa      1.40704        0.275335E-01    0.607250    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62954713     iterations=    20 aa     -1.11659        0.510563        -2.30425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41467725     iterations=    23 aa      1.37079       -0.927344        -2.87092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20680118     iterations=    16 aa     -1.15334         1.41955       -0.781391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07301253     iterations=    12 aa     -1.34437         2.61847        0.549012    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41467725     iterations=    11 aa      1.32641       -0.270917        -2.25878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50510747     iterations=     7 aa     -1.00800         2.05945       -0.518637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41467725     iterations=    20 aa     0.212264         1.03395        0.531459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09482486     iterations=     5 aa     0.512025        0.192688        -2.45979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41467725     iterations=    15 aa     0.171010        -2.16965        0.678043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12795263     iterations=    17 aa     0.953133E-01    0.512002         3.05602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35287212     iterations=    10 aa    -0.702719        0.315315        -1.73668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50510747     iterations=    13 aa     0.888008       -0.242390        0.675097    
guidesymopt> BEST orientation guidesym value     -20.62954713     for aa     -1.116588922        0.5105630693        -2.304252591     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1265728     RMS=    0.7251645641E-02
guidesymcheck> mean and sd:         0.4484188310        0.2932451118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4723733677        0.3379478097 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6422671772        2.5440167582       -3.7635276378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54362 E=    -118.970243330858     steps=  147 RMS= 0.63057E-02 Markov E=    -120.126572754133     t=     3283.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54363 E=    -120.345683719857     steps=  132 RMS= 0.79679E-02 Markov E=    -120.126572754133     t=     3283.9
guidesymopt> initial guidesym value for identity orientation=    -19.91694110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03960394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22941359     iterations=    22 aa     0.171541        -1.08464       -0.965476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85708854     iterations=    20 aa     0.970003         2.61458       -0.714981    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39901614     iterations=    10 aa     -1.93765        -1.87182         1.38887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01972525     iterations=    18 aa     -1.54009        -1.63084         1.69543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55332570     iterations=    12 aa     0.113957        -1.74991       -0.696741    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39901614     iterations=     8 aa     -1.80818         1.22734        0.976450E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64617896     iterations=     8 aa     -1.28555         2.25947         1.21679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15642488     iterations=    11 aa      2.73658        0.424305         1.01092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39901614     iterations=     8 aa     0.999238         2.37801        -1.28549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32061221     iterations=    11 aa     0.425113         1.06327        -2.18031    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64617896     iterations=    18 aa    -0.607336         1.91266        -3.53885    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79195882     iterations=     8 aa     -1.86644        0.410081        -1.55277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39901614     iterations=    12 aa      1.23137         2.33363        -1.34363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13745242     iterations=     9 aa    -0.697547        -1.04047        -1.95977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15642488     iterations=    17 aa      2.69484         1.09382         1.10235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22941359     iterations=    10 aa     0.295840        -1.03732       -0.748215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09948085     iterations=     6 aa     0.765793        0.209945        0.267094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39901614     iterations=     8 aa     0.550514       -0.798796       -0.525055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85463290     iterations=    14 aa      1.92019        0.921452        0.550806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14631691     iterations=    14 aa     -1.12478         1.10671        -1.26230    
guidesymopt> BEST orientation guidesym value     -20.64617896     for aa     -1.285550679         2.259468846         1.216786334     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3456837     RMS=    0.7967935852E-02
guidesymcheck> mean and sd:         0.4447199000        0.3215718700 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4509544592        1.4509544592       -3.4565074588
guidesymcheck> mean and sd:         0.4329292548        0.2910733334 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54364 E=    -119.344908728157     steps=  107 RMS= 0.73567E-02 Markov E=    -120.345683719857     t=     3284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54365 E=    -119.883614214163     steps=  102 RMS= 0.63256E-02 Markov E=    -120.345683719857     t=     3284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54366 E=    -120.422193201239     steps=  189 RMS= 0.77629E-02 Markov E=    -120.345683719857     t=     3284.1
guidesymopt> initial guidesym value for identity orientation=    -19.68430841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.76852147    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42339246     iterations=    18 aa     -1.06164        0.429711        -2.23262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55827206     iterations=    15 aa    -0.323851        0.756782         1.18341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31797727     iterations=    10 aa     0.177202        -2.22731        0.846825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70301904     iterations=     6 aa     0.692674        -3.02940        0.354830    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42339246     iterations=    14 aa    -0.935725       -0.194579        -1.16759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62997815     iterations=    15 aa      1.37945        0.278622         1.03261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17998990     iterations=    19 aa     -2.25084        0.151341        0.696861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31797727     iterations=    14 aa     -1.14353        0.977827         2.64759    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42339246     iterations=    13 aa     -2.05057         1.93055         1.35578    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.42339246     iterations=    12 aa    -0.579297       -0.685658        0.660391E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42339246     iterations=    19 aa    -0.925693       -0.217447        -1.12024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85191395     iterations=     8 aa    -0.976377        -1.11467         1.99530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95900850     iterations=    19 aa      1.89255        -1.11717        0.345122    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56719287     iterations=    14 aa      1.78891        -1.53246       -0.878382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95900850     iterations=     8 aa     -1.28283        -2.21066        -1.27395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80292312     iterations=    10 aa    -0.295965       -0.919282        0.111650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17998990     iterations=    27 aa      1.06443        0.713646E-01     1.38185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17998990     iterations=    17 aa      1.07049        0.624813         2.19500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92627167     iterations=    17 aa      2.15696       -0.186782         1.01815    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.42339246     iterations=    13 aa      2.22903        -1.60238        -1.31322    
guidesymopt> BEST orientation guidesym value     -20.42339246     for aa    -0.9256925412       -0.2174473651        -1.120241158     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4221932     RMS=    0.7762884194E-02
guidesymcheck> mean and sd:         0.4663325491        0.3026248430 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4946477032        0.3643511088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5989930893        2.3987497019       -3.4787432809
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54367 E=    -119.408382772370     steps=   74 RMS= 0.66484E-02 Markov E=    -120.422193201239     t=     3284.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54368 E=    -120.101007268750     steps=   52 RMS= 0.75442E-02 Markov E=    -120.422193201239     t=     3284.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54369 E=    -119.872563489801     steps=  103 RMS= 0.60852E-02 Markov E=    -120.422193201239     t=     3284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54370 E=    -120.315416216896     steps=   58 RMS= 0.78608E-02 Markov E=    -120.422193201239     t=     3284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54371 E=    -119.860120379076     steps=  112 RMS= 0.78399E-02 Markov E=    -120.422193201239     t=     3284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54372 E=    -119.893022243924     steps=   99 RMS= 0.77393E-02 Markov E=    -120.422193201239     t=     3284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54373 E=    -119.876005478069     steps=  127 RMS= 0.63129E-02 Markov E=    -120.422193201239     t=     3284.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54374 E=    -120.377168333715     steps=  158 RMS= 0.60683E-02 Markov E=    -120.422193201239     t=     3284.6
guidesymopt> initial guidesym value for identity orientation=    -19.61103603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46972383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.52771312     iterations=    11 aa     0.558803        -1.83992         1.76763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72759424     iterations=    10 aa     -2.28088        0.962392E-01   -0.300286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05976477     iterations=    16 aa     0.205493        -2.22915        0.807089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79762309     iterations=    13 aa     0.831415        0.618274        -2.68785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46972383     iterations=    13 aa     -3.03012        0.965438         1.41620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61293320     iterations=     7 aa     -2.24619        -2.12307       -0.875013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59024727     iterations=    17 aa     0.603149         1.97473         1.76888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68042211     iterations=    12 aa      1.86778        -2.48441        0.167804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05976477     iterations=    16 aa    -0.451110         1.10383         1.79694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72759424     iterations=    14 aa     -2.14127       -0.744266        0.978218E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77637690     iterations=     8 aa      1.65873        -2.75449       -0.239859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61910243     iterations=    13 aa     0.655281        -1.29607        0.770538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.52771312     iterations=    13 aa    -0.816811         1.81527         1.94595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77637690     iterations=     7 aa     0.144604       -0.168616         2.45259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92361793     iterations=    13 aa      2.23600         1.27072       -0.538876    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46972383     iterations=    10 aa      2.44847       -0.635811        -1.09903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52771312     iterations=     9 aa      1.60538        -1.15359        -1.92297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77637690     iterations=    15 aa      2.71300         1.27685       -0.146578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78085138     iterations=     8 aa     0.598299         1.90498         2.27353    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46972383     iterations=    10 aa    -0.374942       -0.831199        0.528051    
guidesymopt> BEST orientation guidesym value     -20.46972383     for aa      2.448469436       -0.6358111119        -1.099034030     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3771683     RMS=    0.6068310671E-02
guidesymcheck> mean and sd:         0.4628434768        0.3188345563 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4877361361        0.3598562547 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54375 E=    -120.389262014141     steps=  106 RMS= 0.77521E-02 Markov E=    -120.377168333715     t=     3284.7
guidesymopt> initial guidesym value for identity orientation=    -19.63738213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47962599    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17530453     iterations=    18 aa    -0.896486        0.535591        0.784549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25917777     iterations=    13 aa     0.827168        0.605131       -0.544107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13924920     iterations=     7 aa    -0.916653E-01    -2.26830        -1.02262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17530453     iterations=     9 aa    -0.765347        0.680153        0.442835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94994860     iterations=    12 aa     -1.09753        -1.59515         1.74153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80108831     iterations=    13 aa     0.227019E-01    -3.01599        0.154721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25917777     iterations=    12 aa    -0.137641         1.09984         1.38795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25917777     iterations=    12 aa     -1.51454        -1.50577       -0.173429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90918640     iterations=    14 aa     0.286343        0.350889         3.00127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17922294     iterations=    15 aa     -2.07743        0.875179        0.289793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17530453     iterations=    15 aa     0.701132        -2.02550       -0.315766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17530453     iterations=    16 aa     -1.12002        0.156922         1.50167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17530453     iterations=    14 aa    -0.950252        0.463875        0.937320    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.47962599     iterations=     8 aa     -2.90894         1.17882         1.41982    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.47962599     iterations=    11 aa      2.43140       -0.659455        -1.08072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25917777     iterations=    15 aa    -0.282624         1.11039         1.60935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17530453     iterations=    16 aa      2.32575         1.32699         1.48316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80108831     iterations=     9 aa      1.63743        -2.61227        0.233203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17922294     iterations=    15 aa     -2.29735        0.237508        0.598843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87110070     iterations=    10 aa      1.08563         1.86453         1.74281    
guidesymopt> BEST orientation guidesym value     -20.47962599     for aa    -0.1519055531         2.384074077        0.8297910765     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3892620     RMS=    0.7752077994E-02
guidesymcheck> mean and sd:         0.4721111209        0.3418509788 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547903780        0.3108710963 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54376 E=    -119.867943088264     steps=   82 RMS= 0.75616E-02 Markov E=    -120.389262014141     t=     3284.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54377 E=    -119.827106708752     steps=   57 RMS= 0.56800E-02 Markov E=    -120.389262014141     t=     3284.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54378 E=    -119.415113840137     steps=   71 RMS= 0.63492E-02 Markov E=    -120.389262014141     t=     3284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54379 E=    -120.071765796559     steps=  119 RMS= 0.71666E-02 Markov E=    -120.389262014141     t=     3284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54380 E=    -120.390035190791     steps=   67 RMS= 0.59927E-02 Markov E=    -120.389262014141     t=     3285.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54381 E=    -118.940358704279     steps=  104 RMS= 0.77908E-02 Markov E=    -120.390035190791     t=     3285.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54382 E=    -119.597484512519     steps=  105 RMS= 0.64187E-02 Markov E=    -120.390035190791     t=     3285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54383 E=    -120.538493204621     steps=  128 RMS= 0.65126E-02 Markov E=    -120.390035190791     t=     3285.1
guidesymopt> initial guidesym value for identity orientation=    -19.93369623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15717745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01020636     iterations=     9 aa    -0.496396E-01    0.792072E-01     2.73512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01020636     iterations=    11 aa     0.221466E-01    0.660078E-01    0.969040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06972996     iterations=    18 aa     0.600836         1.00397         1.05836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06972996     iterations=    10 aa      1.10443       -0.656691        -1.71740    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.22223946     iterations=     9 aa     0.691649        0.771750       -0.317480E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93304011     iterations=    11 aa    -0.357763         1.69194        -1.44694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98900868     iterations=    22 aa      1.68401       -0.739370         1.81581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87580620     iterations=     7 aa    -0.134121         1.39945       -0.611641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15717745     iterations=    22 aa     -1.10715        0.292706        -1.88662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87580620     iterations=    13 aa     0.673630         1.40293        -1.49051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06972996     iterations=    14 aa     -1.95506         1.12318        -1.14207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98900868     iterations=    11 aa      2.11227        0.308207        -1.97300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69401864     iterations=     7 aa    -0.672574E-01     2.44343         2.12909    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87580620     iterations=     7 aa    -0.557566         1.26152       -0.772626E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93304011     iterations=     9 aa     -1.52194        0.264399        0.408296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15717745     iterations=    15 aa      2.33907       -0.158508       -0.918086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06972996     iterations=    10 aa     0.278435E-02    -2.34895         1.31738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80260610     iterations=    10 aa      1.87570       -0.824727E-01     2.22972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87580620     iterations=     9 aa     0.245474         1.44008        -1.04576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15717745     iterations=    14 aa    -0.416014       -0.890046        0.652337    
guidesymopt> BEST orientation guidesym value     -20.22223946     for aa     0.6916488159        0.7717499632       -0.3174801890E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5384932     RMS=    0.6512644472E-02
guidesymcheck> mean and sd:         0.4729704716        0.3957459116 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        2.0027645626        2.0027645626       -3.6680638961
      52        2.1904489105        2.1904489105       -3.4318296208
guidesymcheck> suggest replacing atom       52 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54384 E=     -118.9553207704 steps=   78 RMS= 0.61096E-02                               t=     3285.2
guidesymcheck> suggest replacing atom       41 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54385 E=     -120.2659724931 steps=  102 RMS= 0.66615E-02                               t=     3285.3
guidesymcheck> mean and sd:         0.4829483177        0.3871083130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.8485731424        4.0390220528       -3.4604967423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54386 E=    -119.730125238388     steps=  121 RMS= 0.74044E-02 Markov E=    -120.538493204621     t=     3285.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54387 E=    -119.675587287016     steps=   88 RMS= 0.72960E-02 Markov E=    -120.538493204621     t=     3285.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54388 E=    -118.226679384774     steps=  119 RMS= 0.67856E-02 Markov E=    -120.538493204621     t=     3285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54389 E=    -120.222860258315     steps=  124 RMS= 0.71163E-02 Markov E=    -120.538493204621     t=     3285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54390 E=    -119.155765989366     steps=  130 RMS= 0.56445E-02 Markov E=    -120.538493204621     t=     3285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54391 E=    -119.639970429734     steps=   68 RMS= 0.73841E-02 Markov E=    -120.538493204621     t=     3285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54392 E=    -120.153248942514     steps=   93 RMS= 0.58012E-02 Markov E=    -120.538493204621     t=     3285.7
guidesymopt> initial guidesym value for identity orientation=    -20.14490628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28053751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98947127     iterations=     8 aa     -1.94268         1.18177         1.01698    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50475636     iterations=    15 aa     0.725099        -3.27907        -1.44875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90575215     iterations=     7 aa      1.20781       -0.858245       -0.162204E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98947127     iterations=    10 aa     0.491116         2.06540       -0.453897    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56461121     iterations=    26 aa     0.579842        0.902580        0.464770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44648696     iterations=    14 aa      1.41887        -2.66776        -1.35439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29388348     iterations=    10 aa      1.09877        0.463723         2.10174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50475636     iterations=    10 aa    -0.949330       -0.297707       -0.922420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43815727     iterations=    19 aa    -0.871858        0.406864        0.528768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22275045     iterations=    11 aa     0.152512        0.853941        -1.24371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22275045     iterations=    10 aa     0.380127        0.842991        -1.70279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96342927     iterations=     9 aa    -0.454785         1.62027        -1.38863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28053751     iterations=     9 aa      1.37928         2.88424       -0.686887E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86063176     iterations=    14 aa     0.819612E-01   -0.813836        0.674241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22311846     iterations=    14 aa     -2.40359         1.74283       -0.555615E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43815727     iterations=    12 aa    -0.239616        0.977857        -1.11753    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56461121     iterations=    17 aa      1.11548        0.147575        -1.09930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43815727     iterations=     7 aa    -0.999460        0.118115         1.11404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28053751     iterations=    11 aa     -2.19235        -2.15467        0.326064E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07901167     iterations=     8 aa      1.53681        0.787855        0.625474    
guidesymopt> BEST orientation guidesym value     -20.56461121     for aa     0.5798423688        0.9025799193        0.4647699569     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1532489     RMS=    0.5801203961E-02
guidesymcheck> mean and sd:         0.5210922004        0.3916896976 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5306903625        0.4153881404 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54393 E=    -119.576345643582     steps=   47 RMS= 0.77076E-02 Markov E=    -120.153248942514     t=     3285.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54394 E=    -119.509179916094     steps=  192 RMS= 0.65573E-02 Markov E=    -120.153248942514     t=     3285.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54395 E=    -119.439063998991     steps=   87 RMS= 0.77674E-02 Markov E=    -120.153248942514     t=     3285.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54396 E=    -119.377094010133     steps=   92 RMS= 0.57217E-02 Markov E=    -120.153248942514     t=     3286.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54397 E=    -119.686961688139     steps=  134 RMS= 0.59532E-02 Markov E=    -120.153248942514     t=     3286.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54398 E=    -119.957211034951     steps=  108 RMS= 0.71111E-02 Markov E=    -120.153248942514     t=     3286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54399 E=    -119.821588214793     steps=  114 RMS= 0.76583E-02 Markov E=    -120.153248942514     t=     3286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54400 E=    -119.489617796984     steps=   84 RMS= 0.71057E-02 Markov E=    -120.153248942514     t=     3286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54401 E=    -119.413818738655     steps=  209 RMS= 0.74794E-02 Markov E=    -120.153248942514     t=     3286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54402 E=    -120.661511895546     steps=   67 RMS= 0.46839E-02 Markov E=    -120.153248942514     t=     3286.4
guidesymopt> initial guidesym value for identity orientation=    -20.19664331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28300364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50244471     iterations=    13 aa    -0.741006        -2.01824        0.582698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01475981     iterations=    11 aa     -2.66571        0.320411        0.385193    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98886405     iterations=    10 aa     0.287204       -0.713902        0.148160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15131977     iterations=    11 aa     0.179311        0.255008         3.13575    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39777394     iterations=    11 aa     0.788572         2.22396        0.572612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13505088     iterations=    10 aa     0.399549       -0.368835         2.95060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92961450     iterations=     7 aa     -1.25484        0.914732       -0.345291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94277856     iterations=    11 aa     0.203206E-01    0.726460        -1.85761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32721861     iterations=    15 aa     0.895967       -0.200616        0.875614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43619660     iterations=    14 aa    -0.688308         1.08660         2.19500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32721861     iterations=    19 aa     0.992083        0.279038         1.78355    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50244471     iterations=     7 aa     -1.63630        -1.30903       -0.668422E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84071152     iterations=     9 aa    -0.195664        -1.51099         1.66660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41224233     iterations=    21 aa      1.57640        -1.51390       -0.734577E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40552913     iterations=     9 aa     0.421555         1.09590        -1.80656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27023739     iterations=    10 aa      1.03407        -1.23336         1.15674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28300364     iterations=     7 aa    -0.484814E-01    0.769795E-01     2.70660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88824347     iterations=     9 aa      1.28955         1.04077         1.28804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13505088     iterations=    16 aa      2.46738         1.32437       -0.202615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40552913     iterations=    13 aa     -2.79416        -1.08715        -1.58418    
guidesymopt> BEST orientation guidesym value     -20.50244471     for aa    -0.7410061922        -2.018241118        0.5826975400     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6615119     RMS=    0.4683925448E-02
guidesymcheck> mean and sd:         0.5128008868        0.3901174361 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5235429344        0.3912299643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7776536379        3.2037009780       -3.7183905925
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54403 E=    -119.636973799340     steps=  105 RMS= 0.71991E-02 Markov E=    -120.661511895546     t=     3286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54404 E=    -119.350506786494     steps=   61 RMS= 0.60871E-02 Markov E=    -120.661511895546     t=     3286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54405 E=    -119.441481165258     steps=   98 RMS= 0.79470E-02 Markov E=    -120.661511895546     t=     3286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54406 E=    -120.021628990280     steps=   79 RMS= 0.67899E-02 Markov E=    -120.661511895546     t=     3286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54407 E=    -120.820263093895     steps=   72 RMS= 0.56053E-02 Markov E=    -120.661511895546     t=     3286.7
guidesymopt> initial guidesym value for identity orientation=    -20.26356130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33392164    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66966697     iterations=    11 aa    -0.626168        -1.03257        -2.60879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66966697     iterations=     9 aa     0.206296       -0.895995        -1.21917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67623544     iterations=    12 aa      2.24625       -0.147722        0.766532    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70595477     iterations=    10 aa    -0.299137E-01     1.10703         1.31820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45982920     iterations=    18 aa     -1.46787        -2.77636        0.391838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44199375     iterations=    17 aa     -1.11012       -0.330979         1.38385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62828862     iterations=     8 aa    -0.925120        0.466901        -2.08879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18264084     iterations=    14 aa      1.48370       -0.808742       -0.870234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67623544     iterations=    22 aa    -0.377820        -2.34583        -1.07924    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70595477     iterations=    15 aa    -0.159497         1.12815         1.51981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11596066     iterations=     9 aa    -0.866542         2.21937        0.680209E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42458500     iterations=     7 aa     0.727080         1.53830       -0.574090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04117723     iterations=    10 aa     -1.32396        0.547946         2.18738    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70595477     iterations=    10 aa     -2.16821       -0.480993       -0.752858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42458500     iterations=     7 aa     0.713142        -1.35958        0.875475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87756269     iterations=    10 aa    -0.811716E-01    -2.93483       -0.817121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42458500     iterations=     6 aa     0.757211E-01    -1.47324        0.180983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21621441     iterations=    10 aa      1.51475       -0.556885        0.101228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21621441     iterations=     6 aa     -1.50039        0.333683        0.316845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44199375     iterations=    14 aa     0.393705        -2.25156        -1.05783    
guidesymopt> BEST orientation guidesym value     -20.70595477     for aa    -0.1594971646         1.128148487         1.519806876     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8202631     RMS=    0.5605327103E-02
guidesymcheck> mean and sd:         0.4402844614        0.3054074282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5274055643        1.5274055643       -3.5683930733
guidesymcheck> mean and sd:         0.4406256391        0.3132751064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5743135690        3.1017191333       -3.5683930733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54408 E=    -120.819896966978     steps=   80 RMS= 0.72418E-02 Markov E=    -120.820263093895     t=     3286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54409 E=    -120.065155855031     steps=   76 RMS= 0.58882E-02 Markov E=    -120.819896966978     t=     3286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54410 E=    -120.480715316426     steps=   44 RMS= 0.70439E-02 Markov E=    -120.819896966978     t=     3286.8
guidesymopt> initial guidesym value for identity orientation=    -20.28388149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33114743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85779309     iterations=    30 aa     0.886089         3.08904         1.52673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68556228     iterations=    10 aa     -2.40219       -0.116684        0.744779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56584805     iterations=     8 aa      2.13844        0.573031        0.877032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76579807     iterations=    12 aa     0.129762         1.07103         1.05405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62183156     iterations=     9 aa     -2.92528       -0.167810        0.216087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07632354     iterations=    13 aa    -0.491307        0.137055        0.486953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64758225     iterations=     8 aa    -0.917433       -0.413836       -0.799897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76579807     iterations=     9 aa      2.60643        -1.36430         1.61291    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85779309     iterations=    11 aa     -1.07076       -0.433910E-01     1.41930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68556228     iterations=     8 aa     0.963854        0.294744         1.84007    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85779309     iterations=    12 aa    -0.971586        0.267972        0.857909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33114743     iterations=     9 aa     0.316971E-01    0.439701E-01   -0.360337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54311789     iterations=     9 aa      1.65359        0.960259        -1.47525    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80897421     iterations=     7 aa     -1.55297        -1.39005        0.370324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56584805     iterations=    10 aa      1.09078         2.56191         1.62234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19779837     iterations=     9 aa      1.75214        0.186991        -1.60955    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85779309     iterations=    13 aa      2.27519        0.986362         1.19621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24899628     iterations=    21 aa     0.552957       -0.501815         1.00762    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85779309     iterations=    16 aa     -1.10565       -0.351439         1.89450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39917365     iterations=    14 aa     0.430052       -0.277540        0.265064    
guidesymopt> BEST orientation guidesym value     -20.85779309     for aa     0.8860886678         3.089044282         1.526728297     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4807153     RMS=    0.7043867484E-02
guidesymcheck> mean and sd:         0.4781179707        0.3585758533 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6119642943        1.6119642943       -3.8657576380
guidesymcheck> mean and sd:         0.4709806997        0.3317673912 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54411 E=    -120.655844654583     steps=   80 RMS= 0.76407E-02 Markov E=    -120.480715316426     t=     3286.9
guidesymopt> initial guidesym value for identity orientation=    -19.95001856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99482335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93902321     iterations=    14 aa     0.274229         2.35359        0.148960    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69538045     iterations=    12 aa    -0.146532         1.09687        -1.26656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35992538     iterations=    13 aa     -1.81649        0.818824       -0.997190    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69538045     iterations=    32 aa      1.64856        -1.32878        0.713366E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69538045     iterations=    23 aa     -1.16073       -0.506103         2.05375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20878976     iterations=     8 aa     -1.57825       -0.306730         1.05102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42815134     iterations=    16 aa     0.311329         1.01315         1.19442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99482335     iterations=    18 aa     -1.04997        -2.89970        0.213427E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42972605     iterations=    11 aa     0.994088        0.289902       -0.392374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01775429     iterations=    12 aa     0.704227E-01     1.53982        0.660094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22364847     iterations=    10 aa     0.618288        -1.34752        0.833319    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69538045     iterations=    12 aa      2.17249       -0.326488        0.686827    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99482335     iterations=     8 aa    -0.727516E-01    0.533227E-01     3.04182    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69538045     iterations=    13 aa     -1.71866        -2.07970        -1.51627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99482335     iterations=    11 aa     0.655123E-01    0.110124E-01    -1.64147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46887029     iterations=     8 aa    -0.578721       -0.761425        0.141803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03605189     iterations=    10 aa     0.740108E-01   -0.749081       -0.496896    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63551960     iterations=    14 aa    -0.432826       -0.740643        0.720326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35992538     iterations=     8 aa      1.12968        0.611373        0.310789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99482335     iterations=     9 aa     -2.92589        -1.00652       -0.559125E-01
guidesymopt> BEST orientation guidesym value     -20.69538045     for aa     -1.160727934       -0.5061028373         2.053745165     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6558447     RMS=    0.7640705917E-02
guidesymcheck> mean and sd:         0.4750416092        0.3563001119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7394546385        1.7394546385       -3.3020593008
guidesymcheck> mean and sd:         0.4278502577        0.2842623949 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54412 E=    -120.731785552874     steps=   77 RMS= 0.55724E-02 Markov E=    -120.655844654583     t=     3287.0
guidesymopt> initial guidesym value for identity orientation=    -19.97574757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05495920    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21064204     iterations=    15 aa      1.49369       -0.770174       -0.851653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05495920     iterations=    11 aa    -0.497721        -3.02349       -0.598750E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36022594     iterations=    11 aa     -1.00165         2.60219        -1.66175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17240534     iterations=     7 aa    -0.782164        -1.27366       -0.821598    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60950383     iterations=    14 aa      1.19816        -2.85903        -1.33206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29113243     iterations=    16 aa     0.687174        -1.62106        -1.08138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17240534     iterations=     6 aa      1.42655       -0.907509         1.67042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55898336     iterations=    20 aa     0.761682        -1.03243         2.44496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36022594     iterations=    11 aa    -0.937098        -1.94842        0.787348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48932979     iterations=     9 aa      1.22245       -0.171280        -1.63368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39480833     iterations=     9 aa      1.36964         2.37862        -1.24095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17240534     iterations=    10 aa      1.18463        -1.08855         1.40498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79182534     iterations=    10 aa     -1.70664        -1.39706       -0.936876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36022594     iterations=    14 aa      1.13366       -0.210642        -1.16915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15360351     iterations=     9 aa    -0.452317        0.810676E-01    -2.23150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55898336     iterations=    18 aa      2.39880       -0.344036        -1.04035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08836389     iterations=     8 aa     -2.63376         1.34660        0.404615E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.60950383     iterations=    15 aa      2.01959         1.11335       -0.185543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05495920     iterations=     8 aa    -0.118637       -0.992342E-02     2.69203    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70139074     iterations=    10 aa      1.41134         2.60935         1.60509    
guidesymopt> BEST orientation guidesym value     -20.70139074     for aa      1.411339203         2.609352650         1.605093339     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7317856     RMS=    0.5572416769E-02
guidesymcheck> mean and sd:         0.4526605094        0.3295857519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5026623997        1.5026623997       -3.3165845703
guidesymcheck> mean and sd:         0.4584287113        0.3374426831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7424712318        2.3558403497       -3.2785426899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54413 E=    -119.765348666779     steps=  182 RMS= 0.63453E-02 Markov E=    -120.731785552874     t=     3287.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54414 E=    -119.775003937517     steps=  105 RMS= 0.58564E-02 Markov E=    -120.731785552874     t=     3287.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54415 E=    -120.028307140369     steps=   90 RMS= 0.75556E-02 Markov E=    -120.731785552874     t=     3287.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54416 E=    -119.996974440142     steps=   94 RMS= 0.66343E-02 Markov E=    -120.731785552874     t=     3287.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54417 E=    -119.961017720159     steps=   78 RMS= 0.74831E-02 Markov E=    -120.731785552874     t=     3287.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54418 E=    -119.253641648043     steps=  196 RMS= 0.72363E-02 Markov E=    -120.731785552874     t=     3287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54419 E=    -120.228621561990     steps=  106 RMS= 0.42131E-02 Markov E=    -120.731785552874     t=     3287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54420 E=    -119.334887543521     steps=  179 RMS= 0.74701E-02 Markov E=    -120.731785552874     t=     3287.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54421 E=    -119.985229380589     steps=   58 RMS= 0.56117E-02 Markov E=    -120.731785552874     t=     3287.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54422 E=    -120.290325697848     steps=  130 RMS= 0.75812E-02 Markov E=    -120.731785552874     t=     3287.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54423 E=    -119.969733256453     steps=  140 RMS= 0.68280E-02 Markov E=    -120.731785552874     t=     3287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54424 E=    -118.768139466364     steps=  161 RMS= 0.67744E-02 Markov E=    -120.731785552874     t=     3287.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54425 E=    -119.677892334690     steps=  135 RMS= 0.66237E-02 Markov E=    -120.731785552874     t=     3288.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54426 E=    -120.360605433128     steps=  112 RMS= 0.51446E-02 Markov E=    -120.731785552874     t=     3288.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54427 E=    -120.722083508990     steps=   89 RMS= 0.79993E-02 Markov E=    -120.731785552874     t=     3288.1
guidesymopt> initial guidesym value for identity orientation=    -19.94768015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98768232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37357518     iterations=    15 aa     0.663312        0.553856        0.590674E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04520023     iterations=     8 aa     0.249711       -0.374565         2.34332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15741110     iterations=    13 aa      1.54132       -0.800094         1.77076    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67785050     iterations=    12 aa    -0.312053       -0.829326         1.04195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09032913     iterations=    15 aa     0.582350        -2.30917        0.318723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38633707     iterations=    12 aa     -1.18439       -0.420777         1.47338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05180628     iterations=    10 aa      1.09234        -1.52247        -1.53352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09032913     iterations=     6 aa      2.23066        -1.37782        0.965193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36657928     iterations=    17 aa     0.812004        -1.22034        -2.55372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00003455     iterations=    12 aa    -0.382777       -0.669519        -2.76868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76785659     iterations=     9 aa      2.59585        0.920188        0.558706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98102282     iterations=    10 aa     0.324059        -3.04269       -0.103815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83821899     iterations=     9 aa    -0.441418        -1.22002         1.34211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05180628     iterations=     9 aa      1.22980        -1.33244        -1.36449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24745904     iterations=    18 aa      1.70421        0.587312         1.16290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93442068     iterations=    14 aa     -1.84812       -0.308125        -1.43463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15741110     iterations=    11 aa     0.125006E-01    -1.44790        0.642665E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55970377     iterations=    14 aa      2.09635         1.98320        -1.36493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37357518     iterations=    10 aa     0.399437        0.796730        0.826671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58561208     iterations=    13 aa      1.71922         1.34631       -0.217260    
guidesymopt> BEST orientation guidesym value     -20.67785050     for aa    -0.3120530503       -0.8293256670         1.041945047     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7220835     RMS=    0.7999267579E-02
guidesymcheck> mean and sd:         0.4597537721        0.3376222539 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4699804996        0.3662253801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8632010641        2.9181551685       -3.0344916635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54428 E=    -120.142899296330     steps=   88 RMS= 0.67969E-02 Markov E=    -120.722083508990     t=     3288.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54429 E=    -119.918232767158     steps=  118 RMS= 0.71909E-02 Markov E=    -120.722083508990     t=     3288.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54430 E=    -118.766434921150     steps=   76 RMS= 0.67538E-02 Markov E=    -120.722083508990     t=     3288.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54431 E=    -120.648301657098     steps=   59 RMS= 0.76839E-02 Markov E=    -120.722083508990     t=     3288.3
guidesymopt> initial guidesym value for identity orientation=    -19.96055401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06215928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05381256     iterations=    15 aa    -0.106888        -3.37932        0.756233    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46979830     iterations=    13 aa      1.09540        0.291871       -0.969189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34700684     iterations=    14 aa     0.510047        -2.50687         1.07600    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54656860     iterations=    18 aa      2.22356       -0.435001E-01    0.874121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34700684     iterations=     7 aa     -1.77975        -1.40795        0.242113E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05381256     iterations=    13 aa     -2.58563        0.519546        0.336263    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54656860     iterations=    18 aa    -0.576561        0.885846       -0.411233    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56074969     iterations=    12 aa     -1.32851        -2.76460         1.39880    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56074969     iterations=    11 aa     -1.14762         1.97099       -0.344262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99891031     iterations=     9 aa     0.307770         1.80099        0.194883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12212597     iterations=    10 aa     0.237659         3.01958       -0.322973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46979830     iterations=    13 aa      1.12418        0.224725        -1.08116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17911265     iterations=     8 aa     -1.14323        -1.47375         1.13627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38382660     iterations=    18 aa     0.686706       -0.852391       -0.454550E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70258612     iterations=    15 aa    -0.658964       -0.521038       -0.268276E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70258612     iterations=    15 aa      2.30588        0.457265       -0.479877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25765009     iterations=    18 aa    -0.503488        0.597296        0.493254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01647864     iterations=     9 aa     0.120075         2.84885        0.228853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28189185     iterations=    13 aa      1.67406        0.749099         1.27536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25765009     iterations=    11 aa    -0.134416        0.770077       -0.508378    
guidesymopt> BEST orientation guidesym value     -20.70258612     for aa      2.305880864        0.4572646835       -0.4798774402     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6483017     RMS=    0.7683936094E-02
guidesymcheck> mean and sd:         0.4636543576        0.3646783434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7051065394        1.7051065394       -3.3594868006
guidesymcheck> mean and sd:         0.4542650793        0.3414140372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5040245374        2.4798488252       -3.3625850681
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54432 E=    -119.541631904698     steps=  116 RMS= 0.52937E-02 Markov E=    -120.648301657098     t=     3288.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54433 E=    -120.232402792525     steps=   87 RMS= 0.74917E-02 Markov E=    -120.648301657098     t=     3288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54434 E=    -119.662046827860     steps=   77 RMS= 0.70018E-02 Markov E=    -120.648301657098     t=     3288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54435 E=    -118.938593447470     steps=  101 RMS= 0.74247E-02 Markov E=    -120.648301657098     t=     3288.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54436 E=    -120.650430817268     steps=   87 RMS= 0.69112E-02 Markov E=    -120.648301657098     t=     3288.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54437 E=    -119.963349205845     steps=  114 RMS= 0.75142E-02 Markov E=    -120.650430817268     t=     3288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54438 E=    -120.313091861453     steps=   92 RMS= 0.60336E-02 Markov E=    -120.650430817268     t=     3288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54439 E=    -120.650206153156     steps=   61 RMS= 0.67693E-02 Markov E=    -120.650430817268     t=     3288.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54440 E=    -118.451874134508     steps=  139 RMS= 0.76595E-02 Markov E=    -120.650206153156     t=     3288.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54441 E=    -120.380151139325     steps=  207 RMS= 0.77362E-02 Markov E=    -120.650206153156     t=     3289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54442 E=    -119.637923307288     steps=   69 RMS= 0.67244E-02 Markov E=    -120.650206153156     t=     3289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54443 E=    -120.125701355803     steps=  125 RMS= 0.61911E-02 Markov E=    -120.650206153156     t=     3289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54444 E=    -120.347858176543     steps=   92 RMS= 0.72370E-02 Markov E=    -120.650206153156     t=     3289.1
guidesymopt> initial guidesym value for identity orientation=    -19.87478638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92357772    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63537508     iterations=     9 aa      2.12434        0.876473       -0.291352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75234884     iterations=    10 aa      1.79464        0.761716         1.96709    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63537508     iterations=    24 aa    -0.765034         1.14432        -2.98852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95449049     iterations=     7 aa     -1.13634         2.14167        0.160541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30429524     iterations=     9 aa    -0.977690        0.636863       -0.228226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31628577     iterations=    20 aa    -0.169648         1.64852         2.27993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30429524     iterations=    15 aa     0.150270        -2.24538        -1.28851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48318875     iterations=    12 aa     -1.98357         2.11667        -1.56151    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48318875     iterations=    15 aa     0.497701        0.868906        0.251785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25760444     iterations=    13 aa      1.13191       -0.863489E-01   -0.939961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49962559     iterations=    11 aa     0.897715       -0.589041E-01     1.18583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48318875     iterations=    13 aa      1.34044        -2.11471         1.28333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95296010     iterations=     9 aa      1.04666       -0.728909         1.53924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48318875     iterations=    13 aa      1.12598        -1.22857        -3.01158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99245570     iterations=    18 aa     0.421780         1.91658        -2.04461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25760444     iterations=    10 aa     0.866456        0.670289        0.377365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92853254     iterations=    10 aa     0.215161       -0.126905E-01     1.08122    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63537508     iterations=    30 aa      2.36815        0.889921E-01   -0.644047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21688461     iterations=    16 aa    -0.965988        -1.24514        -1.01519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41439179     iterations=    10 aa     -2.26970        -1.73971        -1.64976    
guidesymopt> BEST orientation guidesym value     -20.63537508     for aa      2.368149409        0.8899210156E-01   -0.6440473141     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3478582     RMS=    0.7237045630E-02
guidesymcheck> mean and sd:         0.4728462206        0.3539707247 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4878405621        0.3906312575 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54445 E=    -120.184477702686     steps=   69 RMS= 0.71584E-02 Markov E=    -120.347858176543     t=     3289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54446 E=    -120.429656269143     steps=  109 RMS= 0.49660E-02 Markov E=    -120.347858176543     t=     3289.2
guidesymopt> initial guidesym value for identity orientation=    -19.65624426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43620175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27954581     iterations=     7 aa    -0.861901        -2.15866        0.639087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49493960     iterations=     7 aa      2.17628        -1.36367       -0.904630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27954581     iterations=    11 aa     -2.33693        0.388672       -0.779541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17257156     iterations=    15 aa      2.17686        0.289783E-01    0.986160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12882541     iterations=    24 aa      1.35646        -1.73464       -0.272163E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43620175     iterations=    15 aa     -1.08744        0.239771        -1.89096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77416617     iterations=    13 aa    -0.282515         2.07239        -1.97081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21767722     iterations=     9 aa     -1.87634        0.689898       -0.861003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32296848     iterations=    12 aa      1.54251         2.29332        -1.17882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27954581     iterations=    13 aa     -2.30145        0.789413       -0.931388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89264864     iterations=     8 aa      2.40311        -1.42378         1.11163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17381321     iterations=     7 aa     0.182937E-01   -0.623689         1.38757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32296848     iterations=    17 aa     -2.42676        0.154582        0.679459    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49493960     iterations=    16 aa    -0.767685       -0.210094       -0.331347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32904714     iterations=    11 aa     0.612076       -0.638496        0.735049E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21767722     iterations=    17 aa     0.265724        -2.38188         1.68394    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27954581     iterations=    14 aa     0.959405       -0.500168        -1.96100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17381321     iterations=    13 aa      2.15476         1.42762       -0.225232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04344857     iterations=    11 aa     -2.01179         1.02369         1.77469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24677745     iterations=    17 aa      1.22637       -0.648548        -2.14713    
guidesymopt> BEST orientation guidesym value     -20.49493960     for aa      2.176281150        -1.363673017       -0.9046297170     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4296563     RMS=    0.4965997985E-02
guidesymcheck> mean and sd:         0.4884596213        0.3875460314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6904550247        1.6904550247       -2.8245033712
guidesymcheck> mean and sd:         0.4975465878        0.4394944243 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.8519195708        3.0642749870       -3.9313579584
      35        2.6193787794        3.8234103352       -2.7884762855
guidesymcheck> suggest replacing atom       35 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54447 E=     -119.9035434425 steps=   93 RMS= 0.40701E-02                               t=     3289.3
guidesymcheck> suggest replacing atom       41 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54448 E=     -120.4282535434 steps=   41 RMS= 0.77991E-02                               t=     3289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54449 E=    -120.017088988768     steps=  111 RMS= 0.72514E-02 Markov E=    -120.429656269143     t=     3289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54450 E=    -120.102355754937     steps=  112 RMS= 0.55127E-02 Markov E=    -120.429656269143     t=     3289.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54451 E=    -120.449736795826     steps=   88 RMS= 0.68733E-02 Markov E=    -120.429656269143     t=     3289.5
guidesymopt> initial guidesym value for identity orientation=    -19.62793021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58848640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91148902     iterations=    11 aa      1.76195       -0.725918        0.135497    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58848640     iterations=    10 aa      2.12505        -1.64889        -1.25952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19842330     iterations=     8 aa      1.13334         2.17410        -1.21301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23829890     iterations=    17 aa      1.83624       -0.959622        0.386178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77944645     iterations=    10 aa      1.12523        -1.45295         1.64689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30764883     iterations=    13 aa     0.698702        -1.56190        -2.42556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15969787     iterations=     7 aa     0.124350        0.812549        -1.30057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59131884     iterations=    10 aa      2.18721        -1.49604       -0.201292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88697730     iterations=     9 aa      1.03168         1.47496       -0.948155    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58848640     iterations=    12 aa      2.14206        -1.60966        -1.25062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85537499     iterations=     9 aa     -1.33251        -1.13787         1.14105    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58802012     iterations=    21 aa     -2.61523         1.55643         1.43044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87050207     iterations=     6 aa    -0.285298         1.67265        -1.41440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96570999     iterations=     7 aa      1.51687       -0.871071         2.08890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71421570     iterations=     7 aa     -1.52355        -1.51798       -0.966436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91148902     iterations=     9 aa     -1.27210       -0.632486         1.62417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68821666     iterations=    11 aa      1.20958         1.13187         2.10037    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85537499     iterations=    11 aa      1.07193        -1.28327        -1.29455    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30764883     iterations=    10 aa     -1.80993       -0.635578        0.308767E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59163907     iterations=     8 aa     0.531408         1.55224       -0.897722    
guidesymopt> BEST orientation guidesym value     -20.58848640     for aa     0.4983665874         2.289995720        0.6737988826     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4497368     RMS=    0.6873253990E-02
guidesymcheck> mean and sd:         0.4654194629        0.3378365255 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5533957453        1.5533957453       -3.6605402214
guidesymcheck> mean and sd:         0.4530913085        0.3187897434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4520028650        1.7348623001       -3.5489558008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54452 E=    -120.335003489147     steps=   53 RMS= 0.61772E-02 Markov E=    -120.449736795826     t=     3289.6
guidesymopt> initial guidesym value for identity orientation=    -19.80521599    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87645356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15219207     iterations=    10 aa     -1.26747        0.211387         1.93053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24424641     iterations=    23 aa     0.675129E-02   -0.260908        -1.98966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83451310     iterations=    13 aa      1.82673         1.95285        0.626911    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87645356     iterations=    13 aa    -0.742680       -0.505248       -0.238411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40969738     iterations=     8 aa     0.950291       -0.418588        0.894381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33729189     iterations=    14 aa     0.601345        -2.01278       -0.603386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08122996     iterations=     8 aa    -0.695031E-01   -0.388069         1.06254    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36600923     iterations=    13 aa     -2.37806        -1.28802         1.01026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73850457     iterations=    11 aa     0.734544        0.582081        0.235283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34149002     iterations=    11 aa     -1.15488        -2.31268       -0.859850    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87645356     iterations=    16 aa    -0.375598       -0.842068        0.792800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07944738     iterations=     6 aa     -1.51330       -0.150947        0.232643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35978381     iterations=    16 aa    -0.344824E-02     1.03691        -1.24563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01929082     iterations=    16 aa      1.58436       -0.386134        0.327042    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87645356     iterations=    19 aa      1.86869        -2.13367        -1.36296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99140938     iterations=     7 aa    -0.580241         1.23343        -1.18469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40969738     iterations=    11 aa     -2.06824        0.777883        0.626155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06611176     iterations=     9 aa     0.293752        -1.60075        0.577385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08122996     iterations=    23 aa    -0.242697       -0.286786        0.252224E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87645356     iterations=    10 aa      1.86254         1.26125       -0.140174    
guidesymopt> BEST orientation guidesym value     -20.87645356     for aa      2.329457304        0.1974849671       -0.6715471357     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3350035     RMS=    0.6177187610E-02
guidesymcheck> mean and sd:         0.4369712441        0.3540126551 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4487922139        0.4194376319 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.4851065313        3.8137453107       -2.9425838656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54453 E=    -119.952417193469     steps=  131 RMS= 0.76497E-02 Markov E=    -120.335003489147     t=     3289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54454 E=    -120.585641049821     steps=   73 RMS= 0.63350E-02 Markov E=    -120.335003489147     t=     3289.8
guidesymopt> initial guidesym value for identity orientation=    -19.87830197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79982832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55109770     iterations=    13 aa      1.30786        -1.55878       -0.144689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18359415     iterations=    12 aa      1.95915        0.643895E-01    0.522954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68006860     iterations=    16 aa     0.267020        -2.47461         1.09254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06796011     iterations=    11 aa    -0.553311        -1.04221         1.71711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53050056     iterations=    14 aa      1.09475        0.133202E-01     1.60530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20605682     iterations=     6 aa      1.99100       -0.312802         2.17143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01272482     iterations=    16 aa     0.806417        -2.76932       -0.104949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16729461     iterations=     7 aa     -1.42845       -0.462694        0.421596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68006860     iterations=     8 aa     -2.19669       -0.488035       -0.415352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55343696     iterations=    10 aa    -0.675031        0.725805        0.171112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68006860     iterations=    17 aa     -1.74078        -1.37608        0.777039E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05844850     iterations=     8 aa    -0.250053       -0.626072        -1.41932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87970768     iterations=     8 aa     -1.37743        0.445651         2.19333    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29371925     iterations=    12 aa      2.83827         1.58508       -0.334125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18359415     iterations=     7 aa      1.52076         1.70795         1.48715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87970768     iterations=    11 aa    -0.468230         1.05618        0.757220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29371925     iterations=    17 aa    -0.457641E-01     3.00497       -0.314835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53682862     iterations=     9 aa    -0.520044        -2.42744       -0.660776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68006860     iterations=    23 aa     -2.28464       -0.103261       -0.598250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55343696     iterations=    14 aa    -0.317423        0.956026       -0.614114    
guidesymopt> BEST orientation guidesym value     -20.79982832     for aa      1.938245846         1.173290721       -0.1975636333     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5856410     RMS=    0.6335026785E-02
guidesymcheck> mean and sd:         0.4708689073        0.3572185669 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4628521472        0.3595347154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8603554671        2.5832592198       -3.3670096668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54455 E=    -120.402888058829     steps=  112 RMS= 0.68741E-02 Markov E=    -120.585641049821     t=     3289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54456 E=    -118.613832194467     steps=   92 RMS= 0.59816E-02 Markov E=    -120.585641049821     t=     3289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54457 E=    -120.344670647553     steps=   90 RMS= 0.77285E-02 Markov E=    -120.585641049821     t=     3290.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54458 E=    -119.268407973667     steps=  111 RMS= 0.59833E-02 Markov E=    -120.585641049821     t=     3290.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54459 E=    -120.622753788560     steps=   70 RMS= 0.64526E-02 Markov E=    -120.585641049821     t=     3290.1
guidesymopt> initial guidesym value for identity orientation=    -19.77472913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86438551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60088162     iterations=    12 aa    -0.878270        0.145687         1.78230    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86438551     iterations=    11 aa      1.71124        -2.34271        -1.35161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65356130     iterations=     9 aa      2.39880        0.697387         1.21054    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86438551     iterations=    15 aa      2.05402        0.993188       -0.263814    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95542986     iterations=     8 aa    -0.953642        -2.10059        0.606852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25859900     iterations=    20 aa    -0.366730       -0.182293       -0.851313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86438551     iterations=    13 aa      2.32743        0.273523       -0.603067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25859900     iterations=     9 aa     0.262503       -0.440793         2.39039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65356130     iterations=    12 aa     -2.32960        -1.62869        -1.49201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06699239     iterations=    11 aa    -0.235166        0.162535        0.710410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00075283     iterations=     9 aa    -0.456689         1.05016        0.679094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86438551     iterations=     9 aa    -0.756137       -0.445744       -0.314107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65356130     iterations=    17 aa    -0.103076         1.01695        -1.06899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25859900     iterations=    11 aa      2.14484         1.72317       -0.118625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63715689     iterations=    12 aa     -2.29551        -1.28931         1.39575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63715689     iterations=    16 aa      1.13564        0.631928E-01     1.71139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86438551     iterations=    11 aa      2.16602        0.763447       -0.379558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12520070     iterations=    12 aa    -0.121022         2.51057       -0.190490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63715689     iterations=    12 aa    -0.889913        -1.02752        -2.48842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30304273     iterations=    14 aa     -1.82678        -1.63523        -1.32345    
guidesymopt> BEST orientation guidesym value     -20.95542986     for aa    -0.9536418418        -2.100594476        0.6068522132     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6227538     RMS=    0.6452649548E-02
guidesymcheck> mean and sd:         0.3738723364        0.2913432946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3254372388        1.3254372388       -3.5436876285
guidesymcheck> mean and sd:         0.4023898445        0.3513356313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8086018231        2.4411680304       -3.6079545340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54460 E=    -120.622685292917     steps=   64 RMS= 0.56999E-02 Markov E=    -120.622753788560     t=     3290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54461 E=    -118.988800146942     steps=  139 RMS= 0.65596E-02 Markov E=    -120.622685292917     t=     3290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54462 E=    -119.391989931384     steps=  122 RMS= 0.78330E-02 Markov E=    -120.622685292917     t=     3290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54463 E=    -120.622781983976     steps=   57 RMS= 0.55584E-02 Markov E=    -120.622685292917     t=     3290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54464 E=    -119.524652617774     steps=   81 RMS= 0.68103E-02 Markov E=    -120.622781983976     t=     3290.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54465 E=    -119.586910935085     steps=   82 RMS= 0.66174E-02 Markov E=    -120.622781983976     t=     3290.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54466 E=    -120.622700149114     steps=   69 RMS= 0.49497E-02 Markov E=    -120.622781983976     t=     3290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54467 E=    -120.056228388453     steps=   96 RMS= 0.64578E-02 Markov E=    -120.622700149114     t=     3290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54468 E=    -119.655283185095     steps=   89 RMS= 0.77255E-02 Markov E=    -120.622700149114     t=     3290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54469 E=    -119.757221342925     steps=  179 RMS= 0.61396E-02 Markov E=    -120.622700149114     t=     3290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54470 E=    -120.358769467485     steps=   76 RMS= 0.55956E-02 Markov E=    -120.622700149114     t=     3290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54471 E=    -120.622814826198     steps=   55 RMS= 0.51335E-02 Markov E=    -120.622700149114     t=     3290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54472 E=    -119.764785633834     steps=   79 RMS= 0.79598E-02 Markov E=    -120.622814826198     t=     3290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54473 E=    -119.984222419381     steps=  110 RMS= 0.70155E-02 Markov E=    -120.622814826198     t=     3290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54474 E=    -120.667838191820     steps=   94 RMS= 0.71671E-02 Markov E=    -120.622814826198     t=     3290.9
guidesymopt> initial guidesym value for identity orientation=    -20.16171861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87217211    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32639355     iterations=    13 aa     0.354758        -2.49940         1.27470    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00678373     iterations=     9 aa     -1.03671        0.280906         1.03668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33890092     iterations=    10 aa     0.287554         1.84986        0.153509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97877863     iterations=    11 aa    -0.892160        0.826209E-01    -1.29798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37150549     iterations=    10 aa     0.585538E-02    0.183042         1.50862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97877863     iterations=     9 aa    -0.780688       -0.300832       -0.436105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18146301     iterations=    12 aa     0.763966        -1.40381       -0.557409    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32639355     iterations=    11 aa      1.03540       -0.207724        -1.23527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26371752     iterations=     8 aa    -0.171657        -1.66294        0.568241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49124652     iterations=    12 aa     0.747987         2.22306        -1.83295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69394316     iterations=    12 aa     -1.02914         2.13551       -0.405390    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71580243     iterations=     9 aa     0.326713         1.37824        -2.23626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13723762     iterations=    12 aa     0.522901       -0.220876       -0.631513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37150549     iterations=    13 aa     0.833885E-01    -3.02105        0.183327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00678373     iterations=    12 aa     -2.34122        -1.63236        -1.58533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87217211     iterations=    11 aa     -1.11906        0.144402        -1.74688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76297171     iterations=    11 aa    -0.510175        0.908626E-02    -1.77972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97877863     iterations=    22 aa      2.38714       -0.678596       -0.839666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59407917     iterations=    12 aa     0.848826E-01     1.64704       -0.538483E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13723762     iterations=     9 aa     0.546356        0.163728        0.713533    
guidesymopt> BEST orientation guidesym value     -21.32639355     for aa     0.3547578248        -2.499399574         1.274697859     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6678382     RMS=    0.7167076572E-02
guidesymcheck> mean and sd:         0.4142449236        0.3949501026 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4235256223        0.4263187723 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.7386488363        2.4655193640       -3.2649058274
      41        1.8979194676        3.1407800054       -3.8037912453
guidesymcheck> suggest replacing atom       41 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54475 E=     -118.9350563903 steps=   66 RMS= 0.71428E-02                               t=     3291.0
guidesymcheck> suggest replacing atom       50 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54476 E=     -120.2255983027 steps=   58 RMS= 0.62576E-02                               t=     3291.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54477 E=    -120.226172390623     steps=   80 RMS= 0.57428E-02 Markov E=    -120.667838191820     t=     3291.0
guidesymopt> initial guidesym value for identity orientation=    -20.38883951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27038225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73335378     iterations=     8 aa      1.36213       -0.668465E-01    0.725136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20737713     iterations=     9 aa    -0.790347       -0.279062       -0.476964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95366653     iterations=    14 aa    -0.928132        -1.31090         2.57426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.20737713     iterations=    20 aa    -0.866932        0.591882        -2.21446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94941986     iterations=    12 aa     0.792023       -0.160363        0.997361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20737713     iterations=    13 aa    -0.715839         1.03235        -2.85238    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27038225     iterations=    11 aa     -1.37815        -2.10998        -1.39068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20737713     iterations=     8 aa    -0.141961       -0.915198         1.54362    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06213492     iterations=    12 aa     -2.16462        0.460497        0.782808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74704082     iterations=    19 aa      1.71999        0.704069        -2.51366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50673096     iterations=     9 aa    -0.398684       -0.373846E-01     2.83871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06213492     iterations=    16 aa      1.73193         1.94780        -1.46360    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34237172     iterations=     8 aa     0.767432        -1.12528        -2.51893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.27038225     iterations=    12 aa    -0.105219        -2.23947       -0.894581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20737713     iterations=    14 aa      2.28202        0.523217       -0.370283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50673096     iterations=     9 aa     -1.03355        -2.71298       -0.227749    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73335378     iterations=    14 aa      1.17411         1.23615         2.09376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49917333     iterations=    12 aa     0.162349         3.23039        0.201192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43147200     iterations=    15 aa      2.35428       -0.659953       -0.262148    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34237172     iterations=    15 aa     0.886780        0.419456        0.184563E-02
guidesymopt> BEST orientation guidesym value     -21.34237172     for aa     0.7674324871        -1.125278497        -2.518929373     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2261724     RMS=    0.5742834027E-02
guidesymcheck> mean and sd:         0.4430670210        0.3984184780 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4175729635        0.3579119375 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54478 E=    -119.730970651707     steps=  118 RMS= 0.71180E-02 Markov E=    -120.226172390623     t=     3291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54479 E=    -120.273448547826     steps=  132 RMS= 0.64223E-02 Markov E=    -120.226172390623     t=     3291.2
guidesymopt> initial guidesym value for identity orientation=    -20.28398149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19962591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02331520     iterations=     8 aa     0.893180E-01   -0.947213         2.02668    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98186400     iterations=     8 aa      2.48867         1.45274        -1.57384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02659089     iterations=    15 aa      1.71594         1.48083       -0.169835E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02659089     iterations=    23 aa    -0.313993         2.45957        0.956622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.15060347     iterations=    15 aa     0.940892        0.419722        0.280635E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15060347     iterations=    16 aa     -1.50138        -1.53424        0.464302    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19962591     iterations=    19 aa     -1.02796        0.327190         1.00146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02331520     iterations=    10 aa    -0.812297        0.588718        -2.27040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88594062     iterations=    11 aa     0.327589         1.35722        -2.09612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02331520     iterations=    23 aa      2.37319       -0.963310       -0.875091    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19962591     iterations=    12 aa      1.90157       -0.994057        0.448352    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42358844     iterations=    11 aa     0.874434       -0.148320         2.26136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15060347     iterations=    13 aa     0.943513        0.413735        0.165191E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19962591     iterations=    20 aa    -0.737185        0.719303        0.158907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50757139     iterations=     8 aa     -1.46164        -2.81385        0.353053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76643496     iterations=     9 aa    -0.526623         1.05716        0.179526E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15060347     iterations=    11 aa     -1.84582        -1.03024        0.125299    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19962591     iterations=    10 aa      1.75277         2.36213         1.62145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86931032     iterations=    15 aa     0.481546        -2.21350         1.10732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41881727     iterations=    13 aa     0.407095        -2.85250       -0.538834E-01
guidesymopt> BEST orientation guidesym value     -21.19962591     for aa      1.752770166         2.362131915         1.621446040     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2734485     RMS=    0.6422256082E-02
guidesymcheck> mean and sd:         0.4401752557        0.3500025418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5603670324        1.5603670324       -3.4740016931
guidesymcheck> mean and sd:         0.4536793613        0.3784052935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8672192683        2.8256631908       -3.4006328788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54480 E=    -119.294187081226     steps=   82 RMS= 0.67816E-02 Markov E=    -120.273448547826     t=     3291.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54481 E=    -119.200374897090     steps=  101 RMS= 0.78968E-02 Markov E=    -120.273448547826     t=     3291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54482 E=    -119.718386027911     steps=   98 RMS= 0.55674E-02 Markov E=    -120.273448547826     t=     3291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54483 E=    -119.486351636637     steps=  215 RMS= 0.62226E-02 Markov E=    -120.273448547826     t=     3291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54484 E=    -120.268453625908     steps=   98 RMS= 0.43690E-02 Markov E=    -120.273448547826     t=     3291.6
guidesymopt> initial guidesym value for identity orientation=    -20.49532729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32466850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73703573     iterations=    13 aa     0.446457       -0.368578         2.82347    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66577224     iterations=    27 aa      3.23033        0.495430       -0.333698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85012689     iterations=     5 aa     -2.85003       -0.412183         1.03649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70649702     iterations=     7 aa    -0.247169         1.57856        -2.52658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16062384     iterations=    13 aa     0.495559         2.30619        -1.00373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18745838     iterations=    17 aa     0.285110        0.976213         1.33018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60247951     iterations=     6 aa    -0.785779        -1.16129        -1.63158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41482076     iterations=    23 aa      2.34895       -0.792999       -0.163767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94049920     iterations=     9 aa     -1.15097       -0.141780         1.19908    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45305669     iterations=     8 aa     0.534802        -1.69418         1.14963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57450698     iterations=     7 aa      1.68218        -1.96973       -0.181176    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32466850     iterations=     9 aa     -1.19564       -0.442126E-01     1.64346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94049920     iterations=     8 aa     -1.12016        0.670650E-01    0.875507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58306788     iterations=    11 aa      1.31126        0.960542         1.82842    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32466850     iterations=    26 aa    -0.855053        -2.20409        -1.19241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40541752     iterations=     9 aa     -2.10927        0.737236E-01    0.207538    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32466850     iterations=    16 aa      1.19556        -1.72039       -0.100627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66107005     iterations=     8 aa     0.149305        -2.10771       -0.135735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18745838     iterations=    12 aa     0.677809        0.654451        0.376902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16062384     iterations=    10 aa    -0.393683         2.18969       -0.602708    
guidesymopt> BEST orientation guidesym value     -21.32466850     for aa     -1.195639343       -0.4421255685E-01     1.643460990     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2684536     RMS=    0.4368954972E-02
guidesymcheck> mean and sd:         0.4295599154        0.3182525726 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4138421499        0.2854976641 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54485 E=    -118.471131545594     steps=  135 RMS= 0.56250E-02 Markov E=    -120.268453625908     t=     3291.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54486 E=    -119.578845004845     steps=   78 RMS= 0.71077E-02 Markov E=    -120.268453625908     t=     3291.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54487 E=    -119.667080358822     steps=  171 RMS= 0.67992E-02 Markov E=    -120.268453625908     t=     3291.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54488 E=    -120.056341228030     steps=   78 RMS= 0.71567E-02 Markov E=    -120.268453625908     t=     3291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54489 E=    -120.148739607508     steps=   56 RMS= 0.59887E-02 Markov E=    -120.268453625908     t=     3291.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54490 E=    -119.776222094938     steps=  108 RMS= 0.72436E-02 Markov E=    -120.268453625908     t=     3292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54491 E=    -119.317551227514     steps=   79 RMS= 0.70739E-02 Markov E=    -120.268453625908     t=     3292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54492 E=    -119.205056600736     steps=  135 RMS= 0.63093E-02 Markov E=    -120.268453625908     t=     3292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54493 E=    -119.506358621405     steps=  126 RMS= 0.51249E-02 Markov E=    -120.268453625908     t=     3292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54494 E=    -119.300609518840     steps=  122 RMS= 0.78006E-02 Markov E=    -120.268453625908     t=     3292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54495 E=    -120.254982898734     steps=   97 RMS= 0.63879E-02 Markov E=    -120.268453625908     t=     3292.3
guidesymopt> initial guidesym value for identity orientation=    -20.33606104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98575891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31618780     iterations=    10 aa     -1.70416       -0.220108        0.648566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69124393     iterations=    12 aa    -0.878492        -1.26800       -0.794933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31263423     iterations=    27 aa      1.77080        -1.43815         1.87175    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98575891     iterations=    11 aa     0.826983         1.12534        -2.40374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87284944     iterations=    17 aa     0.584890         2.32528       -0.923478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23406088     iterations=    11 aa    -0.233815         1.96667        -1.27857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37989528     iterations=     7 aa    -0.560651       -0.126867         1.75340    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87284944     iterations=     9 aa      1.01190       -0.140201         1.46474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87284944     iterations=    10 aa      1.12344        0.281606         2.14978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85769799     iterations=    18 aa     0.691066        0.897835        0.589369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83258856     iterations=    22 aa     -2.09882       -0.247655       -0.303112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80677965     iterations=    15 aa    -0.570804        -1.29451        -2.06328    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98575891     iterations=    27 aa    -0.472854        0.931352       -0.470459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64389444     iterations=    15 aa     0.227825       -0.270012E-01     1.16087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80677965     iterations=    16 aa     0.476955        -1.05120       -0.617960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50766385     iterations=    18 aa      1.70893         1.18969        0.464685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87284944     iterations=    15 aa      1.05012       -0.373694E-01     1.64953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77149256     iterations=    10 aa     0.410309        0.919503        -1.84641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85769799     iterations=    17 aa      1.29332        -2.26563         1.62172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79760272     iterations=    15 aa     -1.92712       -0.300115       -0.357195    
guidesymopt> BEST orientation guidesym value     -20.98575891     for aa    -0.4728538019        0.9313518226       -0.4704589948     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2549829     RMS=    0.6387898387E-02
guidesymcheck> mean and sd:         0.4633927830        0.3313940188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5699044358        1.5699044358       -3.0684745029
guidesymcheck> mean and sd:         0.4306117322        0.2717189090 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54496 E=    -120.270614081939     steps=   82 RMS= 0.78925E-02 Markov E=    -120.254982898734     t=     3292.4
guidesymopt> initial guidesym value for identity orientation=    -20.56385075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28617802    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99208249     iterations=     7 aa    -0.775637        0.109704         1.78847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69699524     iterations=    12 aa      1.12644         2.83265       -0.383378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63243784     iterations=     8 aa      2.48076       -0.699273       -0.725949E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83219075     iterations=    17 aa      1.54793        0.708331        0.695473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61282884     iterations=     7 aa     -1.10622       -0.765988         1.58421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69699524     iterations=    10 aa     0.268834       -0.364577E-01     1.02239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00310445     iterations=     7 aa     -1.21087       -0.127460         2.57645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51712293     iterations=     6 aa    -0.988318        -1.33861       -0.220912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85473965     iterations=    10 aa      1.13660        -1.16133         1.29256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.25408850     iterations=    15 aa    -0.489968       -0.771279        0.502892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05969210     iterations=     9 aa      1.30460         1.11600         2.69339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43386701     iterations=     7 aa     0.955772         1.99573       -0.659738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99208249     iterations=    12 aa    -0.812024        0.268609E-01     1.99106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05853891     iterations=    11 aa    -0.228117         1.41343         2.09702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57131407     iterations=    10 aa      2.89832         1.05867        0.104741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41419076     iterations=     9 aa     -1.71507         2.47562       -0.473657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05853891     iterations=    11 aa     -1.29533        -1.56883        0.458947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57131407     iterations=    10 aa    -0.406012E-01    0.821641E-01    -1.13006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99208249     iterations=    19 aa      2.67961       -0.100385        0.813947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05853891     iterations=    22 aa    -0.205378        -2.21683         1.16430    
guidesymopt> BEST orientation guidesym value     -21.28617802     for aa    -0.4998098864        -2.269315656        -1.032715244     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2706141     RMS=    0.7892507350E-02
guidesymcheck> mean and sd:         0.4213464181        0.2835353267 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4396235245        0.3186201690 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54497 E=    -120.389433093427     steps=   73 RMS= 0.62580E-02 Markov E=    -120.270614081939     t=     3292.5
guidesymopt> initial guidesym value for identity orientation=    -20.73002381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31685132    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07921218     iterations=    14 aa     0.233190        0.719132        -1.58120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75775101     iterations=    10 aa     -1.20629         1.00267       -0.991731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.30157989     iterations=    12 aa     0.104880         2.37135        0.811432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75775101     iterations=    11 aa     0.526792        -1.96423        -1.76375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75030171     iterations=     7 aa     0.993005        0.516454       -0.675568    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95064456     iterations=    13 aa     -1.86857         1.77862        -1.21614    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90515707     iterations=     6 aa     -2.10569       -0.965288         1.44826    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31685132     iterations=     9 aa     0.955928         1.08289        -2.60939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90515707     iterations=    17 aa     -1.46676        -2.42715         1.85686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.30157989     iterations=    13 aa     0.856883         2.11162        0.470061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62870073     iterations=    15 aa    -0.712961E-01     1.54398        0.817947E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31685132     iterations=    11 aa    -0.612265        -2.29944        -1.11570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.30157989     iterations=    10 aa    -0.464838       -0.791445        0.543629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59653522     iterations=     9 aa     0.507879       -0.276533         2.88649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06241117     iterations=     8 aa      1.04766        -1.11698        -2.33999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52252768     iterations=     9 aa     0.275602        0.558055         1.76003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.30157989     iterations=    15 aa    -0.411577       -0.827830        0.672902    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75837171     iterations=    19 aa     0.823675         1.04935         2.92459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90515707     iterations=    10 aa     0.487239        -1.10757       -0.683254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06241117     iterations=    16 aa     -1.74721       -0.977975       -0.484636E-01
guidesymopt> BEST orientation guidesym value     -21.31685132     for aa    -0.6122647588        -2.299441393        -1.115704450     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3894331     RMS=    0.6258014134E-02
guidesymcheck> mean and sd:         0.4054848915        0.2903486443 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4015020894        0.3132142868 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.4916532980        1.5948192137       -3.1837944944
      48        1.6374224755        1.8810933863       -3.1651813422
guidesymcheck> suggest replacing atom       48 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54498 E=     -119.5286020456 steps=   82 RMS= 0.66125E-02                               t=     3292.6
guidesymcheck> suggest replacing atom        4 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54499 E=     -119.8832425625 steps=   82 RMS= 0.73448E-02                               t=     3292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54500 E=    -119.398772641881     steps=  143 RMS= 0.79547E-02 Markov E=    -120.389433093427     t=     3292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54501 E=    -119.896859475156     steps=  113 RMS= 0.51307E-02 Markov E=    -120.389433093427     t=     3292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54502 E=    -119.730943679404     steps=   77 RMS= 0.75109E-02 Markov E=    -120.389433093427     t=     3292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54503 E=    -119.875224860476     steps=  108 RMS= 0.69892E-02 Markov E=    -120.389433093427     t=     3292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54504 E=    -120.389421507110     steps=   89 RMS= 0.52850E-02 Markov E=    -120.389433093427     t=     3292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54505 E=    -119.703017827877     steps=  109 RMS= 0.68530E-02 Markov E=    -120.389421507110     t=     3293.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54506 E=    -119.786289436228     steps=  188 RMS= 0.55629E-02 Markov E=    -120.389421507110     t=     3293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54507 E=    -119.519006986002     steps=  136 RMS= 0.73955E-02 Markov E=    -120.389421507110     t=     3293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54508 E=    -119.475182929680     steps=   93 RMS= 0.76271E-02 Markov E=    -120.389421507110     t=     3293.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54509 E=    -120.604380290255     steps=   77 RMS= 0.71689E-02 Markov E=    -120.389421507110     t=     3293.2
guidesymopt> initial guidesym value for identity orientation=    -20.69242731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29676317    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84439146     iterations=     9 aa    -0.814742        0.513781E-01     1.89880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02831873     iterations=     9 aa      1.92175        -2.07519        -1.37204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02831873     iterations=    17 aa      1.91412         1.17688       -0.214454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45701409     iterations=     7 aa     -1.33103         1.38395         1.40837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02831873     iterations=    13 aa    -0.449389E-01     2.39835        0.866690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78760044     iterations=     9 aa      1.52887        -2.17709         1.63087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64922328     iterations=    19 aa     -1.03113        0.190550       -0.503804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02831873     iterations=    13 aa     -1.03226        0.439292        -2.11239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02831873     iterations=    15 aa     0.819159E-01    -1.02617         1.66382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79213538     iterations=     7 aa     -2.08233       -0.957491         1.39509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68160180     iterations=     9 aa      1.64188         2.01286        -1.34194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79213538     iterations=     9 aa     -2.09063       -0.224653E-01    0.928907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45701409     iterations=    20 aa    -0.318810        -1.41367       -0.181844E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29676317     iterations=     9 aa      2.28595        0.178542        0.987156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90529226     iterations=     9 aa      1.20800       -0.553181        -1.47718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68160180     iterations=    11 aa      2.66841         1.27700        -1.53774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61065906     iterations=    13 aa     -1.50711       -0.892131E-02    0.824707E-03
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29676317     iterations=     9 aa      1.15423        -1.78367       -0.244276    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29676317     iterations=    11 aa     0.295818        -2.19180       -0.750163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84439146     iterations=    16 aa     0.859148        0.560707        -2.83805    
guidesymopt> BEST orientation guidesym value     -21.29676317     for aa    -0.7791983486        0.6700943991        0.1471406707     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6043803     RMS=    0.7168931194E-02
guidesymcheck> mean and sd:         0.3797485681        0.3254173525 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.3756120494        1.3756120494       -3.4178485150
      48        1.5880169888        1.5880169888       -3.1578117105
guidesymcheck> suggest replacing atom       48 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54510 E=     -119.5821083738 steps=   78 RMS= 0.75518E-02                               t=     3293.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54511 E=     -120.1338483621 steps=  113 RMS= 0.64393E-02                               t=     3293.4
guidesymcheck> mean and sd:         0.3623897000        0.2772926228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4035326254        2.6722096775       -2.6306258729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54512 E=    -120.749594701551     steps=   79 RMS= 0.58658E-02 Markov E=    -120.604380290255     t=     3293.4
guidesymopt> initial guidesym value for identity orientation=    -20.59053534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35383850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12050029     iterations=     8 aa     -1.02746        0.269295        -1.96244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53264333     iterations=    15 aa     -1.20452         1.23033         1.06555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57573791     iterations=    10 aa     -1.13685         2.01430       -0.975044    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35383850     iterations=    12 aa      1.84963        -1.12596        0.253328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78803596     iterations=     9 aa     -1.20434       -0.412315         2.79919    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35383850     iterations=     9 aa    -0.882882        0.467723        0.511254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12050029     iterations=    18 aa    -0.682751E-01     2.39845        0.808162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34469132     iterations=    11 aa    -0.568193E-01    0.515148        -2.55856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12050029     iterations=     8 aa    -0.990847        0.396229E-01    -1.57057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68249465     iterations=    10 aa      1.92379        -2.48763        0.888984E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78803596     iterations=    13 aa     -3.06851       -0.289911        -1.34915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30680815     iterations=    16 aa      1.60619        -1.62156        -1.11627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12050029     iterations=    12 aa     -1.33923         2.28292         1.20438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68249465     iterations=     8 aa     0.342553E-01    0.466976E-01    0.713742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77112940     iterations=     8 aa     0.992906       -0.297934        0.857928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68249465     iterations=    11 aa     0.578509E-01   -0.492234E-01    -2.57098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12050029     iterations=    17 aa      2.28593        0.487835       -0.620991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57573791     iterations=     8 aa     -1.06205         2.07455        -1.01526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48430085     iterations=    10 aa     -1.19387        -1.04101        -1.56384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68249465     iterations=    13 aa      1.27617        -2.85942        0.876333E-01
guidesymopt> BEST orientation guidesym value     -21.35383850     for aa    -0.7924787600        0.5924572466        0.2276491801     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7495947     RMS=    0.5865812104E-02
guidesymcheck> mean and sd:         0.3912243853        0.3491293927 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7823244618        1.7823244618       -3.3537361431
      49        1.8245562592        1.8245562592       -3.7689697616
guidesymcheck> suggest replacing atom       49 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54513 E=     -119.7230884460 steps=   39 RMS= 0.79964E-02                               t=     3293.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54514 E=     -120.1656893618 steps=   45 RMS= 0.53182E-02                               t=     3293.5
guidesymcheck> mean and sd:         0.4173914205        0.3584848611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5925968479        3.3749213097       -2.2609610466
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54515 E=    -120.571457581688     steps=   60 RMS= 0.68146E-02 Markov E=    -120.749594701551     t=     3293.5
guidesymopt> initial guidesym value for identity orientation=    -20.28769231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43455577    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70121382     iterations=    15 aa      2.10194         1.77897        -1.52229    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70121382     iterations=    13 aa      1.81371         1.94338        -1.46025    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00580499     iterations=    15 aa      2.28146        -1.64882       -0.164039    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70121382     iterations=     8 aa     -1.79951         1.17655        0.333416    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14360757     iterations=    16 aa     0.694341         1.13663        -2.44002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91410917     iterations=    11 aa    -0.778853         1.52210         2.43321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91410917     iterations=    14 aa      1.30267       -0.153848        -1.19868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88448870     iterations=    12 aa      2.42519       -0.156952       -0.860660    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91410917     iterations=    27 aa     -2.02333        0.417941        -1.01468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43455577     iterations=     9 aa     0.125737       -0.133605E-01    -1.90871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70121382     iterations=    13 aa      1.26338         2.15987        -1.30679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63644076     iterations=    10 aa      2.56994        0.785070       -0.435424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70121382     iterations=    11 aa     0.407366       -0.939555       -0.544417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29989751     iterations=     9 aa     0.257686        -1.29732        0.300206E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88448870     iterations=    24 aa      2.43908       -0.441673       -0.959037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11869892     iterations=    12 aa     0.517245        -2.01016        0.515602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14457907     iterations=     9 aa     -1.32755        -1.21781         1.90616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30855630     iterations=     8 aa    -0.648593        -1.02988         1.65928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70121382     iterations=    16 aa      1.20409        0.512203         2.25756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22162102     iterations=    14 aa     0.477550         1.56967        -2.61607    
guidesymopt> BEST orientation guidesym value     -21.14360757     for aa     0.6943413956         1.136625196        -2.440023334     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5714576     RMS=    0.6814598995E-02
guidesymcheck> mean and sd:         0.3790891692        0.2545540680 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4132173406        0.3609231881 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.3545385274        2.9761738745       -3.6968637363
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54516 E=    -120.512363392069     steps=  100 RMS= 0.63718E-02 Markov E=    -120.571457581688     t=     3293.6
guidesymopt> initial guidesym value for identity orientation=    -20.03057578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70136829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35082789     iterations=     8 aa     0.531695E-01    0.133394         2.13325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31465647     iterations=     8 aa      1.74146        0.116603        0.183348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96442668     iterations=    15 aa     0.578312         2.07767       -0.543312    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73264228     iterations=    19 aa     0.530864         1.04573        0.802922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70136829     iterations=    13 aa      1.17105        -1.94399       -0.127345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71285941     iterations=    12 aa      2.17438        0.777413       -0.494624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60939275     iterations=    11 aa      1.45024         2.22563        0.125575E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31465647     iterations=     8 aa     -1.38712        0.197790       -0.138640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70136829     iterations=    13 aa     0.417218        0.968719        -1.97631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70136829     iterations=    20 aa    -0.453265        0.751116       -0.223382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99381979     iterations=     9 aa     -1.09473       -0.220145         1.04941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60939275     iterations=    13 aa     -2.13637         2.06636        0.724707    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73264228     iterations=    21 aa     -1.97713         1.03826         3.16542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71285941     iterations=     9 aa    -0.863122         2.38726         1.06911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70136829     iterations=    14 aa      2.49470        0.420610         1.04150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05157246     iterations=    15 aa     -1.02133        -2.15883        -2.00208    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73264228     iterations=    22 aa    -0.804708         2.94150        -1.80768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67335182     iterations=     9 aa     -2.11028        0.140158        0.915487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71285941     iterations=    12 aa      2.02015         1.06538       -0.348456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12167562     iterations=    12 aa      1.94767        0.664344        -2.04360    
guidesymopt> BEST orientation guidesym value     -20.73264228     for aa    -0.8047077620         2.941496040        -1.807675843     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5123634     RMS=    0.6371820575E-02
guidesymcheck> mean and sd:         0.4630967216        0.3712306240 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      27        1.5886054785        1.5886054785       -3.6522171533
      30        1.6480849679        1.6480849679       -3.6470320541
      24        1.7455935829        1.7455935829       -3.2893319670
guidesymcheck> suggest replacing atom       24 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54517 E=     -119.5073436845 steps=   59 RMS= 0.74385E-02                               t=     3293.7
guidesymcheck> suggest replacing atom       27 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54518 E=     -120.6569054040 steps=  125 RMS= 0.72848E-02                               t=     3293.8
guidesymcheck> mean and sd:         0.4743008156        0.3865257503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.4889237184        2.9857322169       -3.3759366844
guidesymcheck> new minimum improves the energy from     -120.5123634     to     -120.6569054    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54519 E=    -119.732853211890     steps=  172 RMS= 0.77925E-02 Markov E=    -120.656905404034     t=     3293.9
guidesymopt> initial guidesym value for identity orientation=    -20.21530135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29733423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21766601     iterations=     5 aa     -1.18900        -2.19938         1.34015    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45504209     iterations=    15 aa     -2.30672       -0.448809E-01   -0.525927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13039897     iterations=     7 aa     -1.33043       -0.528282       -0.835460    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31163209     iterations=    19 aa     0.758030E-01    0.273864E-01   -0.609561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28185786     iterations=    19 aa     -1.15474        0.920763         1.57848    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45504209     iterations=    12 aa    -0.286013         1.14085         2.37595    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80941258     iterations=    19 aa     0.265378         2.26926        0.645002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68341424     iterations=    16 aa      1.44866        0.485815         2.10981    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65107223     iterations=    11 aa      1.34608        -1.86742       -0.311949E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25784622     iterations=     7 aa    -0.959681         1.51899        -1.01009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68341424     iterations=    13 aa     0.533883         2.06839        -1.15064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65107223     iterations=    21 aa    -0.845895        0.275940         1.12622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58456632     iterations=    15 aa      1.04847        0.439737       -0.519196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58456632     iterations=    10 aa     0.846748        0.736896        0.497580E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44263959     iterations=     9 aa      1.47149        0.913652        -1.59484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45504209     iterations=    10 aa     -2.26957       -0.278479       -0.420391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58456632     iterations=     7 aa     -1.67265        -1.13464       -0.117012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21766601     iterations=     7 aa     -1.07185        -2.30326         1.38585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25784622     iterations=     8 aa      1.47890        0.600218E-01    0.591199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31719513     iterations=    10 aa    -0.871491        -1.45740         1.76075    
guidesymopt> BEST orientation guidesym value     -20.80941258     for aa     0.2653775387         2.269255101        0.6450023123     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6569054     RMS=    0.7792472719E-02
guidesymcheck> mean and sd:         0.4837197227        0.3830973238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7144146396        1.7144146396       -3.1013398403
guidesymcheck> mean and sd:         0.4462267381        0.3297689250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6383473245        1.7153662984       -3.6172214698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54520 E=    -120.743830975734     steps=   83 RMS= 0.75219E-02 Markov E=    -120.656905404034     t=     3294.0
guidesymopt> initial guidesym value for identity orientation=    -20.23805088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66655007    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74859621     iterations=    23 aa     0.560968         1.22668        -2.16074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23689462     iterations=     7 aa    -0.183029         1.45890         2.43375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47264804     iterations=     7 aa      1.09386        0.764574E-01    -1.64935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53608699     iterations=    10 aa    -0.724142        -1.73460         1.40895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49410192     iterations=    10 aa     -1.64894         1.26143        -1.40672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61771484     iterations=    12 aa     0.610139         1.16000        0.630006    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52432214     iterations=    15 aa     0.495343       -0.764667       -0.695019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29700287     iterations=    11 aa     -2.07064       -0.440195        -1.92696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39436509     iterations=     7 aa     0.471540E-01   -0.348861        0.836064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66655007     iterations=    11 aa     -2.00787        -1.95095        -1.24541    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74859621     iterations=     6 aa     0.907970        -1.90236       -0.424510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61771484     iterations=    12 aa      1.41629       -0.742234        -1.99284    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74859621     iterations=    10 aa      2.13463         1.34905         1.44304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26518428     iterations=     8 aa      1.26571       -0.700757       -0.292637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01259931     iterations=     6 aa    -0.598698        0.169936       -0.690021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31602734     iterations=     8 aa     -1.11034         1.07345        -1.11688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61771484     iterations=    10 aa      1.23960        0.432479       -0.655698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15405442     iterations=     7 aa     -1.46533        0.431207        0.771751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19982832     iterations=     9 aa      1.05732       -0.198219E-01    0.331490    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84449537     iterations=     8 aa    -0.343135       -0.904975        0.755438    
guidesymopt> BEST orientation guidesym value     -20.84449537     for aa    -0.3431348878       -0.9049749550        0.7554375228     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7438310     RMS=    0.7521877261E-02
guidesymcheck> mean and sd:         0.4527533358        0.3835458711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.3912204870        2.3912204870       -3.5322222463
guidesymcheck> mean and sd:         0.4646037787        0.3861766244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1521888911        3.2097709517       -3.1471713537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54521 E=    -119.333460652622     steps=   86 RMS= 0.75655E-02 Markov E=    -120.743830975734     t=     3294.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54522 E=    -120.576340114261     steps=   69 RMS= 0.78419E-02 Markov E=    -120.743830975734     t=     3294.1
guidesymopt> initial guidesym value for identity orientation=    -20.09049815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60546318    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89930938     iterations=    14 aa      1.95274        -2.04609        -1.45088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48867972     iterations=    12 aa    -0.505738       -0.141130        -1.51841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57748490     iterations=    10 aa     -1.20899       -0.360476         1.90039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53426356     iterations=    16 aa     -1.49894         1.29937        0.306770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09029105     iterations=    12 aa     -1.75897        -1.36834        -1.31452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96378374     iterations=     8 aa     0.360428       -0.644266E-01    -1.62903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43736437     iterations=     7 aa      1.20825        -1.09772        -1.81288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45146227     iterations=    23 aa      2.02986        -1.89743         1.79506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08154499     iterations=    12 aa    -0.685845         3.03492       -0.151913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53426356     iterations=    12 aa     -1.49559       -0.966461        -2.68356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04180972     iterations=    12 aa    -0.828953         1.34039        -1.96610    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89930938     iterations=    20 aa      2.33062        0.618742E-01   -0.838603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36929431     iterations=     7 aa     -1.20226        -1.84569        0.159903E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96378374     iterations=    10 aa    -0.255591         3.27514       -0.456226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48867972     iterations=    22 aa    -0.437091       -0.240231        -1.06796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18559407     iterations=     8 aa      2.28074       -0.614062        0.100569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35275338     iterations=     7 aa     -1.29126         1.40389        -1.53805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36929431     iterations=    11 aa     -1.01223        0.868569         2.61118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18559407     iterations=    10 aa    -0.785564        0.859186E-01    0.488361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48867972     iterations=    12 aa     -1.76763         2.28793        0.647236    
guidesymopt> BEST orientation guidesym value     -20.89930938     for aa      1.952739477        -2.046089662        -1.450879711     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5763401     RMS=    0.7841852325E-02
guidesymcheck> mean and sd:         0.4678497852        0.4354878469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.4690015345        2.4690015345       -2.8757498543
guidesymcheck> mean and sd:         0.4413145939        0.3728045597 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.6260720203        1.7137329412       -3.6516070123
      53        1.6867785600        3.2654593238       -3.8812291946
guidesymcheck> suggest replacing atom       53 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54523 E=     -118.9344862089 steps=   51 RMS= 0.70879E-02                               t=     3294.2
guidesymcheck> suggest replacing atom       30 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54524 E=     -119.0979651630 steps=   73 RMS= 0.59922E-02                               t=     3294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54525 E=    -118.874369219816     steps=   67 RMS= 0.60642E-02 Markov E=    -120.576340114261     t=     3294.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54526 E=    -120.481682423537     steps=   83 RMS= 0.69076E-02 Markov E=    -120.576340114261     t=     3294.3
guidesymopt> initial guidesym value for identity orientation=    -20.02906769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12725235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44899332     iterations=     9 aa     0.918830       -0.897998       -0.198723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02540469     iterations=     6 aa      1.71435       -0.811684         1.51609    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72789863     iterations=    10 aa      2.40796       -0.559641        -1.09579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57062543     iterations=    13 aa      2.41798       -0.380019        0.751548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57062543     iterations=    13 aa    -0.763980        0.384637        0.876026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35903912     iterations=    10 aa    -0.510414       -0.462253E-01     1.67203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07127232     iterations=    12 aa     -1.18631       -0.262489        0.812334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37856142     iterations=    10 aa    -0.523395         1.06548         2.99358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28768523     iterations=     9 aa     0.694973        0.886099        0.886707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41529997     iterations=    14 aa    -0.577604       -0.207983E-01    -2.03117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04440805     iterations=     9 aa     -1.59876        0.392276E-01     2.32055    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02382351     iterations=    17 aa      2.21953       -0.786537         1.67898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41529997     iterations=    12 aa    -0.495772       -0.176372        -1.43595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28768523     iterations=    11 aa     -2.10631        0.169143       -0.600899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25422044     iterations=     8 aa     -1.16039        -1.19767         1.37095    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72789863     iterations=    21 aa      2.28295        -1.36606        -1.32061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44899332     iterations=    15 aa      1.37467        0.777939         1.95142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23382941     iterations=     8 aa     0.434718        0.823764        0.238254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57062543     iterations=    22 aa      1.18154        -1.99393       -0.105343    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72789863     iterations=    10 aa     -2.44505         1.61159         1.46446    
guidesymopt> BEST orientation guidesym value     -20.72789863     for aa      2.282949417        -1.366063017        -1.320610870     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4816824     RMS=    0.6907572499E-02
guidesymcheck> mean and sd:         0.4531973508        0.3650157346 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.6673667452        1.6673667452       -3.2887913906
      53        1.7029490223        1.7029490223       -3.8543101698
guidesymcheck> suggest replacing atom       53 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54527 E=     -120.7389742341 steps=   78 RMS= 0.72758E-02                               t=     3294.4
guidesymcheck> suggest replacing atom       35 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54528 E=     -120.0258465904 steps=  132 RMS= 0.65322E-02                               t=     3294.4
guidesymcheck> mean and sd:         0.4200675710        0.2931828291 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.4816824     to     -120.7389742    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54529 E=    -119.954714828425     steps=  114 RMS= 0.66869E-02 Markov E=    -120.738974234127     t=     3294.5
guidesymopt> initial guidesym value for identity orientation=    -19.89916893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54872017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34301257     iterations=    16 aa      2.40257        -1.36511        0.129390    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22721348     iterations=     7 aa     0.573058        0.499334        -1.97369    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54872017     iterations=    15 aa     0.931905        -2.15968       -0.192404    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38082582     iterations=    12 aa     0.921592E-01    -1.21917        -1.29472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37911084     iterations=     8 aa     -2.07427        0.419624        0.929454    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54872017     iterations=    13 aa     0.856883        0.754278        -2.69002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37911084     iterations=    13 aa    -0.816093        -1.21122        -2.10835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15350268     iterations=     9 aa      1.49024        0.780262        0.341564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16634535     iterations=     9 aa      1.40682       -0.503768        -1.32608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82536625     iterations=     9 aa    -0.993586        -2.06672       -0.210266    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71907995     iterations=    11 aa      1.53707         1.59499        0.448674E-03
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30600206     iterations=    12 aa      1.14870       -0.347551        -2.24893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16346083     iterations=    12 aa    -0.502181        -2.38876        0.858217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89968070     iterations=     5 aa     0.456413         1.24102       -0.863354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96110741     iterations=     9 aa    -0.811299E-01     1.29128        0.347512    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71907995     iterations=    11 aa     -1.07844        0.333171        -2.01701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96110741     iterations=    15 aa      2.11310       -0.892834         1.66101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10599885     iterations=    12 aa      1.24328       -0.901673        -2.20187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10504053     iterations=    15 aa     0.673112       -0.942404        0.700902    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71907995     iterations=    20 aa    -0.984129         2.33468         1.16342    
guidesymopt> BEST orientation guidesym value     -20.71907995     for aa    -0.9841291575         2.334676896         1.163419154     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7389742     RMS=    0.6686933432E-02
guidesymcheck> mean and sd:         0.4740134113        0.4177791363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9722536105        1.9722536105       -3.3669826916
guidesymcheck> mean and sd:         0.4512683209        0.3567219617 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5341533849        3.0556846184       -3.9284961217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54530 E=    -120.860420558956     steps=  124 RMS= 0.77869E-02 Markov E=    -120.738974234127     t=     3294.6
guidesymopt> initial guidesym value for identity orientation=    -20.15203384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82288761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21181381     iterations=     9 aa      1.49829       -0.290447       -0.417137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54637620     iterations=    20 aa      2.21175         1.00541         1.14575    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25162130     iterations=    17 aa     0.657467        -1.09571         2.36107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30330425     iterations=    10 aa      1.42459       -0.439834        -1.71456    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62581573     iterations=    18 aa    -0.293578        -2.24841        0.634581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54637620     iterations=     8 aa      1.83618        -1.13453        0.107580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96954743     iterations=    14 aa     -2.24958       -0.658769        0.422352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62796941     iterations=     8 aa     -2.39182       -0.437048        0.739439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62796941     iterations=    22 aa     0.172311       -0.913188        -1.51668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82288761     iterations=    18 aa    -0.656008        -2.49240       -0.806086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34064217     iterations=     8 aa     -1.77769         1.01901         1.11236    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25162130     iterations=    12 aa      1.84994         1.17185       -0.265970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20976009     iterations=     9 aa      1.50098        -1.18623        -1.17143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30330425     iterations=    10 aa     -1.14818         1.42598         2.46987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75057843     iterations=    26 aa     -3.11904        0.600725        0.679669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16448289     iterations=    11 aa     -1.43849         1.34690        0.844319E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21181381     iterations=    12 aa      1.00812        -1.43664        -1.59418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30330425     iterations=     8 aa    -0.565055         1.49130         2.01721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42846198     iterations=     8 aa    -0.220559       -0.477107        -1.37606    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58777359     iterations=     6 aa    -0.862908       -0.686760E-02    -2.17185    
guidesymopt> BEST orientation guidesym value     -21.25162130     for aa     0.6574669782        -1.095707270         2.361069066     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8604206     RMS=    0.7786949266E-02
guidesymcheck> mean and sd:         0.3990196238        0.3734216643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9814676614        1.9814676614       -3.9132128267
guidesymcheck> mean and sd:         0.4104826616        0.3966791157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7166287344        3.6980963958       -3.9132128267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54531 E=    -120.492341501336     steps=   80 RMS= 0.73361E-02 Markov E=    -120.860420558956     t=     3294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54532 E=    -120.170477011130     steps=   71 RMS= 0.69889E-02 Markov E=    -120.860420558956     t=     3294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54533 E=    -119.910726434148     steps=  154 RMS= 0.74628E-02 Markov E=    -120.860420558956     t=     3294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54534 E=    -119.663638268400     steps=  160 RMS= 0.59515E-02 Markov E=    -120.860420558956     t=     3294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54535 E=    -120.993138746909     steps=   80 RMS= 0.67555E-02 Markov E=    -120.860420558956     t=     3294.9
guidesymopt> initial guidesym value for identity orientation=    -20.25276706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68405085    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56263734     iterations=    16 aa     -1.42696        -1.70982        0.422032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35873660     iterations=     9 aa     0.380253       -0.336214         1.24098    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06085064     iterations=    13 aa      2.01030        0.943541       -0.380375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56263734     iterations=     9 aa     -2.03950       -0.818488       -0.128984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20603278     iterations=     6 aa     0.837764         1.71699        -2.48448    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54881281     iterations=    18 aa      2.49508         1.17462       -0.361881    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06085064     iterations=     9 aa     -1.09168        0.328729        -1.95402    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06085064     iterations=    11 aa     -1.02114       -0.786512E-01    -1.29186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36983417     iterations=     8 aa     0.315982        0.183855E-01     2.95415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20591448     iterations=    14 aa    -0.891503         1.65525        -1.64282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00407188     iterations=    12 aa      1.44631        0.980934E-02    0.510286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40781755     iterations=    11 aa    -0.760754       -0.179312        -1.55574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50240648     iterations=    23 aa     0.484572        0.778644        0.383394    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06085064     iterations=     8 aa     -1.04204       -0.433471E-02    -1.42368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49821594     iterations=    11 aa     0.463270       -0.752239       -0.781826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85118855     iterations=    12 aa    -0.623765E-01    -1.26173        -1.44045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30221440     iterations=    10 aa     -1.36956        -1.00101        -1.44260    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31121684     iterations=     9 aa    -0.771111       -0.168341        -2.51032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33073006     iterations=     6 aa      2.98907        0.459809E-01    0.986317    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06085064     iterations=    18 aa     0.719916         2.12469        0.514897    
guidesymopt> BEST orientation guidesym value     -21.06085064     for aa     -1.091682663        0.3287290685        -1.954023006     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9931387     RMS=    0.6755548546E-02
guidesymcheck> mean and sd:         0.4137580437        0.3762164192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8654663848        1.8654663848       -3.5909068640
guidesymcheck> mean and sd:         0.4332106106        0.4282026552 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.7202030441        3.5856694289       -3.5909068640
       4        1.8077067281        2.0915369281       -3.7490573171
guidesymcheck> suggest replacing atom        4 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54536 E=     -119.4932603335 steps=   62 RMS= 0.76745E-02                               t=     3295.0
guidesymcheck> suggest replacing atom       53 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54537 E=     -120.1976049020 steps=   63 RMS= 0.79554E-02                               t=     3295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54538 E=    -120.153872021168     steps=  161 RMS= 0.66253E-02 Markov E=    -120.993138746909     t=     3295.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54539 E=    -120.445098943333     steps=   81 RMS= 0.75988E-02 Markov E=    -120.993138746909     t=     3295.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54540 E=    -119.669326730164     steps=  117 RMS= 0.62725E-02 Markov E=    -120.993138746909     t=     3295.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54541 E=    -120.995629979482     steps=   63 RMS= 0.71066E-02 Markov E=    -120.993138746909     t=     3295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54542 E=    -119.918405376520     steps=  100 RMS= 0.67240E-02 Markov E=    -120.995629979482     t=     3295.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54543 E=    -119.099368155418     steps=   89 RMS= 0.76878E-02 Markov E=    -120.995629979482     t=     3295.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54544 E=    -120.496459853175     steps=  144 RMS= 0.74663E-02 Markov E=    -120.995629979482     t=     3295.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54545 E=    -120.714210089513     steps=   71 RMS= 0.65022E-02 Markov E=    -120.995629979482     t=     3295.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54546 E=    -121.011482588144     steps=   75 RMS= 0.71346E-02 Markov E=    -120.995629979482     t=     3295.5
guidesymopt> initial guidesym value for identity orientation=    -20.27997745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73652061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43348726     iterations=     8 aa    -0.350029       -0.293138         2.62913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57910713     iterations=    10 aa     -2.94459        0.972126        0.624529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36081132     iterations=    13 aa      1.09098         1.16883        -1.18689    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73652061     iterations=     8 aa     -1.06465        -2.31681       -0.840931    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18795162     iterations=    25 aa     -1.57208         2.22426         1.32689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89522059     iterations=    10 aa     0.558513         2.19257        -1.23064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69410027     iterations=     7 aa      1.62357        -1.34573       -0.195228E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57910713     iterations=    11 aa      2.93911       -0.745151       -0.606796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65815637     iterations=    10 aa     0.262842        0.815751        -2.55380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51616261     iterations=     7 aa     -1.40039       -0.120297         2.12111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73652061     iterations=     7 aa     0.522475E-01    0.818968        -1.07034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23255465     iterations=     6 aa      1.21716        -1.67198        -2.38367    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18795162     iterations=    26 aa    -0.824965       -0.416165       -0.511215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36081132     iterations=    11 aa     -1.50099        -1.10810        -1.36092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20872696     iterations=    15 aa     0.322965         1.72419        -2.05928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69263808     iterations=    15 aa      1.06119       -0.178450        -1.26302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28873806     iterations=    12 aa    -0.558083        0.945630        0.715819    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21726237     iterations=    11 aa      1.62132        0.796745        0.405505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33640554     iterations=    11 aa      2.02691        0.269508        -1.59745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51616261     iterations=     8 aa    -0.338546         1.06265       -0.234179    
guidesymopt> BEST orientation guidesym value     -21.18795162     for aa    -0.8249653584       -0.4161653206       -0.5112154996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0114826     RMS=    0.7134611881E-02
guidesymcheck> mean and sd:         0.4105882814        0.4209394628 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.4074842471        2.4074842471       -3.7358225908
guidesymcheck> mean and sd:         0.4351687930        0.4447727059 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.8142306142        1.9112052210       -3.6539200728
      53        2.2203332879        4.6278175350       -3.7358225908
guidesymcheck> suggest replacing atom       53 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54547 E=     -120.9561003652 steps=  130 RMS= 0.51069E-02                               t=     3295.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54548 E=     -119.1701341457 steps=   54 RMS= 0.71142E-02                               t=     3295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54549 E=    -118.454742041322     steps=  144 RMS= 0.70945E-02 Markov E=    -121.011482588144     t=     3295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54550 E=    -120.844978815935     steps=   77 RMS= 0.56140E-02 Markov E=    -121.011482588144     t=     3295.8
guidesymopt> initial guidesym value for identity orientation=    -20.26212929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45577066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41709476     iterations=     8 aa     0.932623        -2.33263       -0.870768    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15244530     iterations=    10 aa     -1.86997         2.09352         1.37386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25286766     iterations=    20 aa      1.76958       -0.284984        0.372411    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74592302     iterations=    12 aa     -2.36824       -0.752207        0.895285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85777428     iterations=    10 aa     -2.18844       -0.543937         1.24759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25445316     iterations=    12 aa     0.136166        -2.26585        -1.60824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34741824     iterations=     7 aa      1.59768       -0.912600         2.09409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64630727     iterations=    10 aa     -1.16363        -1.93334        0.957118E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29761659     iterations=     7 aa    -0.494928        0.162473       -0.744751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64630727     iterations=     8 aa     0.594267        0.660236       -0.189766    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23800835     iterations=    10 aa     0.478046         1.41953         1.00552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97406716     iterations=    11 aa     0.211339        -1.39366        -2.07230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29761659     iterations=     9 aa    -0.418565       -0.345711         1.22492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16486443     iterations=     9 aa    -0.534817       -0.767052        -1.02643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22398142     iterations=     9 aa      1.79027         1.14151        0.357214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74592302     iterations=    14 aa     0.854479       -0.172352        0.784571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64630727     iterations=    11 aa     -1.56936        -1.62471       -0.146372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85777428     iterations=    23 aa     0.576037        -1.00409       -0.465690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36413243     iterations=     9 aa     -1.48710        0.716849       -0.812120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02195930     iterations=     9 aa      1.57129        0.358308        -1.27844    
guidesymopt> BEST orientation guidesym value     -21.15244530     for aa     -1.869973921         2.093523382         1.373859353     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8449788     RMS=    0.5614024368E-02
guidesymcheck> mean and sd:         0.4240016097        0.4214287170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.2230647313        2.2230647313       -3.9564683941
guidesymcheck> mean and sd:         0.4075978972        0.4058796926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.3187843541        4.5418490854       -3.9564683941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54551 E=    -119.755555691431     steps=   92 RMS= 0.74952E-02 Markov E=    -120.844978815935     t=     3295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54552 E=    -119.415177285367     steps=   99 RMS= 0.72277E-02 Markov E=    -120.844978815935     t=     3295.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54553 E=    -119.683044316350     steps=   98 RMS= 0.63514E-02 Markov E=    -120.844978815935     t=     3296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54554 E=    -120.110903423062     steps=   90 RMS= 0.78997E-02 Markov E=    -120.844978815935     t=     3296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54555 E=    -119.592957321695     steps=  114 RMS= 0.77828E-02 Markov E=    -120.844978815935     t=     3296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54556 E=    -120.497603010432     steps=  121 RMS= 0.57617E-02 Markov E=    -120.844978815935     t=     3296.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54557 E=    -120.856086775818     steps=   95 RMS= 0.73365E-02 Markov E=    -120.844978815935     t=     3296.2
guidesymopt> initial guidesym value for identity orientation=    -20.13328529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42247317    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16743940     iterations=     6 aa    -0.175348         2.55497        -2.06691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30934811     iterations=    10 aa     -2.41210        0.590354         2.06219    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11458653     iterations=    14 aa    -0.664193       -0.651533       -0.335948E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30934811     iterations=     8 aa     0.367571        -1.40614        0.932282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87333509     iterations=     8 aa    -0.961770        -2.60098        0.892422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58715702     iterations=    13 aa     -2.05155       -0.965745       -0.367753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79083874     iterations=     7 aa     0.821198        -1.17621        -2.60945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34681254     iterations=    12 aa      2.45562        -1.03375        0.672529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09677632     iterations=     9 aa      1.83262         1.97729        0.493307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76544408     iterations=     7 aa     -1.76582         1.01861        0.355616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87333509     iterations=     8 aa     0.443896        0.628816         1.82455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45050155     iterations=     9 aa      2.56368        0.653512         1.14992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19733906     iterations=    17 aa      1.88615         1.30615        0.343941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40947013     iterations=    13 aa     0.103840         1.13972       -0.908333    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58715702     iterations=    10 aa    -0.855356        0.995730         2.70970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76544408     iterations=    15 aa     -2.17867        -1.01330         1.42691    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11458653     iterations=     9 aa     -2.10518         1.90757         1.42469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92316359     iterations=     8 aa      1.00659       -0.446940       -0.524119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45050155     iterations=    10 aa    -0.778476        0.434942        0.933054    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11458653     iterations=    10 aa    -0.997047       -0.106913        -1.26722    
guidesymopt> BEST orientation guidesym value     -21.11458653     for aa    -0.6641927790       -0.6515325629       -0.3359484735E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8560868     RMS=    0.7336548946E-02
guidesymcheck> mean and sd:         0.3937161107        0.3704990893 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8068495123        1.8068495123       -3.6310535399
guidesymcheck> mean and sd:         0.4413197548        0.4404038743 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7741939190        3.5810434313       -3.6310535399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54558 E=    -119.836399748377     steps=  102 RMS= 0.78484E-02 Markov E=    -120.856086775818     t=     3296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54559 E=    -119.348067739580     steps=   84 RMS= 0.77383E-02 Markov E=    -120.856086775818     t=     3296.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54560 E=    -120.854755693339     steps=   80 RMS= 0.78790E-02 Markov E=    -120.856086775818     t=     3296.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54561 E=    -119.975284838952     steps=  106 RMS= 0.62840E-02 Markov E=    -120.854755693339     t=     3296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54562 E=    -119.785842216734     steps=   62 RMS= 0.77378E-02 Markov E=    -120.854755693339     t=     3296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54563 E=    -119.742994936055     steps=   93 RMS= 0.60212E-02 Markov E=    -120.854755693339     t=     3296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54564 E=    -120.855399275544     steps=   74 RMS= 0.68839E-02 Markov E=    -120.854755693339     t=     3296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54565 E=    -120.348198252806     steps=   93 RMS= 0.64790E-02 Markov E=    -120.855399275544     t=     3296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54566 E=    -120.855768267973     steps=   98 RMS= 0.56270E-02 Markov E=    -120.855399275544     t=     3296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54567 E=    -120.906622056744     steps=  109 RMS= 0.76413E-02 Markov E=    -120.855768267973     t=     3296.8
guidesymopt> initial guidesym value for identity orientation=    -20.20656378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07168867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47833520     iterations=    11 aa    -0.639340        -1.03665        -2.57645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64441690     iterations=    11 aa    -0.849543        0.641498       -0.949963E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07168867     iterations=    13 aa    -0.982231       -0.413077E-01    -1.34885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68030964     iterations=    11 aa    -0.137520        0.881092       -0.753533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12597922     iterations=     9 aa     -1.59151         1.05452       -0.164796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50168128     iterations=     9 aa     -2.41483        0.399269        -1.12907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27084260     iterations=    17 aa     0.259833        0.241800        -1.91333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86970381     iterations=    11 aa     -1.29497        -1.72228        0.470151    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07168867     iterations=     9 aa    -0.282815E-02    -1.00018         1.47578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16892916     iterations=    14 aa     -2.64289       -0.308720       -0.745031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73033201     iterations=    16 aa     0.641663        -1.00889       -0.473888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65309396     iterations=    14 aa      2.02134       -0.952341        0.884678    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07168867     iterations=    11 aa    -0.916580       -0.226394       -0.980762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68030964     iterations=    11 aa      2.55692        0.485021         1.12597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37402477     iterations=     8 aa     -1.43410       -0.496395         1.13478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86970381     iterations=    13 aa     -1.69440        -1.27663        0.141055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48227874     iterations=    18 aa    -0.490508        -1.86400         2.19491    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07168867     iterations=    13 aa    -0.412312E-01     2.38979        0.845948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47833520     iterations=    14 aa     0.149717       -0.931999        -1.29981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27084260     iterations=     7 aa     0.247592        0.248185        -1.83989    
guidesymopt> BEST orientation guidesym value     -21.07168867     for aa    -0.2828149552E-02    -1.000176277         1.475784179     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9066221     RMS=    0.7641308939E-02
guidesymcheck> mean and sd:         0.3813685910        0.3338968471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.9272343330        1.9272343330       -3.0698572966
guidesymcheck> mean and sd:         0.4436235857        0.4165551212 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.6987611628        2.3504479278       -3.7089901410
      53        2.0008258296        3.9280601626       -3.0698572966
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54568 E=     -119.6039472095 steps=   70 RMS= 0.69767E-02                               t=     3296.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54569 E=     -119.3233136955 steps=   49 RMS= 0.72589E-02                               t=     3296.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54570 E=    -119.048134461859     steps=  120 RMS= 0.76228E-02 Markov E=    -120.906622056744     t=     3297.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54571 E=    -121.068167780172     steps=  103 RMS= 0.64522E-02 Markov E=    -120.906622056744     t=     3297.0
guidesymopt> initial guidesym value for identity orientation=    -20.38807025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90266404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37287173     iterations=    14 aa     0.499643        -2.46440        -1.06873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77091281     iterations=     9 aa    -0.742232         2.16355       -0.439402    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31533803     iterations=     7 aa      2.33797        0.173190       -0.763766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53063233     iterations=     9 aa     0.122366        0.302732        -1.40333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11244857     iterations=    14 aa     0.864873        0.440615       -0.102137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64681655     iterations=    10 aa     -1.54106        -1.51380       -0.169908    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31533803     iterations=    11 aa     0.739902        -1.02834         2.53297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52344678     iterations=     8 aa     -1.08157         1.16853        -1.16198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92907943     iterations=    16 aa     -1.96087        -2.00984        -1.51736    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37287173     iterations=    14 aa      1.40482        -1.86634       -0.669153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26947751     iterations=     6 aa     -1.93482         1.57328       -0.512793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31860738     iterations=     8 aa    -0.905510       -0.631686        -1.65992    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31533803     iterations=    12 aa      2.38117       -0.848041        -1.13085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39041329     iterations=     9 aa     -1.87333        -1.78660       -0.281059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52344678     iterations=     8 aa      1.25905         1.37857         1.36071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90266404     iterations=    22 aa     0.349207        -1.09180       -0.770939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42757024     iterations=    10 aa      1.62869        -2.29848       -0.684800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39145727     iterations=    11 aa    -0.440764E-01   -0.339006        0.738544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44115809     iterations=    15 aa     0.742731        -1.84968        -1.86379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11244857     iterations=    11 aa     0.998018       -0.604141        -1.94260    
guidesymopt> BEST orientation guidesym value     -21.31533803     for aa     0.7399018839        -1.028344824         2.532967324     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0681678     RMS=    0.6452249404E-02
guidesymcheck> mean and sd:         0.3857903122        0.3484487303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7788763117        1.7788763117       -2.9689644725
guidesymcheck> mean and sd:         0.4101129795        0.3720521352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6173840842        3.3962603959       -2.9689644725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54572 E=    -119.800321556577     steps=  155 RMS= 0.78732E-02 Markov E=    -121.068167780172     t=     3297.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54573 E=    -120.311958656775     steps=  128 RMS= 0.63661E-02 Markov E=    -121.068167780172     t=     3297.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54574 E=    -119.832705996767     steps=   91 RMS= 0.73827E-02 Markov E=    -121.068167780172     t=     3297.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54575 E=    -121.033090929260     steps=   72 RMS= 0.59242E-02 Markov E=    -121.068167780172     t=     3297.3
guidesymopt> initial guidesym value for identity orientation=    -20.43536220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18713551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29698798     iterations=     9 aa     -2.04894         1.38919       -0.437212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76528264     iterations=     6 aa     0.729404        -2.43093       -0.817608E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56351977     iterations=    11 aa      1.70601         2.25353       -0.533861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99276403     iterations=    13 aa      1.97630       -0.902807        0.344477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51020873     iterations=     8 aa     -1.82601         1.31296        0.808718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51522772     iterations=    13 aa    -0.490094E-01    0.400515       -0.915061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99276403     iterations=     9 aa     -1.03817        0.132352         1.09610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90555737     iterations=    10 aa     0.252199E-01    -1.18328        -1.24393    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18713551     iterations=    13 aa      1.00224       -0.233495        -1.36560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61254538     iterations=     9 aa      1.63631       -0.471646        0.111981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88112009     iterations=    11 aa     0.251629         1.31642         1.86256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41720314     iterations=     9 aa     0.458116        0.379911       -0.880139    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18713551     iterations=    13 aa     -1.36630         2.44726        -1.42856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42266913     iterations=    11 aa     -1.83393        0.551764        -1.22855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90673561     iterations=    18 aa     -1.61673        -1.07195        -2.58773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42266913     iterations=    11 aa     -1.83837        0.263522        -1.02566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90673561     iterations=    11 aa     -2.13562       -0.581258         1.53973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53437614     iterations=    11 aa    -0.767057         1.52250        -1.55935    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36765822     iterations=     9 aa      2.23275        0.504496       -0.603256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18713551     iterations=    13 aa     -1.47533         2.33148        -1.40449    
guidesymopt> BEST orientation guidesym value     -21.36765822     for aa      2.232746755        0.5044957562       -0.6032556660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0330909     RMS=    0.5924226293E-02
guidesymcheck> mean and sd:         0.4090470536        0.3735837823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5841372448        1.5841372448       -2.9056324587
guidesymcheck> mean and sd:         0.3849738120        0.3445553303 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8253012166        3.4094384614       -2.9056324587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54576 E=    -119.515875424676     steps=  127 RMS= 0.53112E-02 Markov E=    -121.033090929260     t=     3297.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54577 E=    -120.696987937707     steps=  104 RMS= 0.62729E-02 Markov E=    -121.033090929260     t=     3297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54578 E=    -120.130680588847     steps=   74 RMS= 0.79235E-02 Markov E=    -121.033090929260     t=     3297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54579 E=    -119.662763685497     steps=  103 RMS= 0.76027E-02 Markov E=    -121.033090929260     t=     3297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54580 E=    -120.206473545564     steps=  106 RMS= 0.71130E-02 Markov E=    -121.033090929260     t=     3297.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54581 E=    -120.302514335405     steps=   87 RMS= 0.59570E-02 Markov E=    -121.033090929260     t=     3297.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54582 E=    -120.975551999773     steps=   66 RMS= 0.75031E-02 Markov E=    -121.033090929260     t=     3297.7
guidesymopt> initial guidesym value for identity orientation=    -20.41363809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47086181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65559620     iterations=    18 aa    -0.750497E-01   -0.167858       -0.924162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07728475     iterations=    11 aa     -1.28309        -1.75325        0.483423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37446796     iterations=     6 aa     -1.80674       -0.565202        0.734783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07728475     iterations=    13 aa     -1.88624         1.65297        -1.31042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98299174     iterations=    13 aa    -0.691179        -1.01771        -2.27165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45670262     iterations=     8 aa     -1.77663       -0.256194       -0.718196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54306071     iterations=     8 aa    -0.245876         1.71444        -1.71192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98299174     iterations=    14 aa      1.15999        0.450897         2.31722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98702417     iterations=     7 aa    -0.482653        -2.15392       -0.737912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98299174     iterations=    16 aa     -1.29892       -0.806410        -2.95338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75117239     iterations=    13 aa    -0.932001        -1.21651       -0.875040    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47086181     iterations=    15 aa    -0.233547       -0.935660        0.998860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98299174     iterations=    11 aa    -0.843431       -0.982220        -2.46319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91443247     iterations=    17 aa      1.34578         2.11177        -1.60744    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47086181     iterations=    17 aa    -0.912923         2.36076         1.14766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98702417     iterations=    13 aa      2.37753         1.71486         1.61747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30235014     iterations=    10 aa    -0.608698         2.62587       -0.942557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02338248     iterations=    15 aa     -2.14352       -0.361985         1.41274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54306071     iterations=     8 aa     -1.42247       -0.758817         1.32848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83927407     iterations=    11 aa      1.62510        0.784666        -1.24211    
guidesymopt> BEST orientation guidesym value     -21.47086181     for aa    -0.2335467928       -0.9356601347        0.9988601149     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9755520     RMS=    0.7503078449E-02
guidesymcheck> mean and sd:         0.3629248669        0.3041516195 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3949826718        0.3508685822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4947843860        2.1062709183       -3.6948472304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54583 E=    -119.841775799830     steps=  124 RMS= 0.69430E-02 Markov E=    -120.975551999773     t=     3297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54584 E=    -120.355015630899     steps=   78 RMS= 0.58352E-02 Markov E=    -120.975551999773     t=     3297.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54585 E=    -119.169060774143     steps=  118 RMS= 0.79707E-02 Markov E=    -120.975551999773     t=     3297.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54586 E=    -120.392046229787     steps=   79 RMS= 0.75670E-02 Markov E=    -120.975551999773     t=     3298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54587 E=    -119.326860093381     steps=  118 RMS= 0.71878E-02 Markov E=    -120.975551999773     t=     3298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54588 E=    -120.246494292862     steps=   68 RMS= 0.70092E-02 Markov E=    -120.975551999773     t=     3298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54589 E=    -119.119230009923     steps=  102 RMS= 0.69630E-02 Markov E=    -120.975551999773     t=     3298.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54590 E=    -119.999499855482     steps=   67 RMS= 0.76832E-02 Markov E=    -120.975551999773     t=     3298.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54591 E=    -121.137743284217     steps=   67 RMS= 0.73131E-02 Markov E=    -120.975551999773     t=     3298.2
guidesymopt> initial guidesym value for identity orientation=    -20.37582933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96174703    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01190193     iterations=    20 aa     0.639970         1.02189        -1.79378    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42601736     iterations=     8 aa      2.09947        0.910061       -0.398063    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38340913     iterations=     9 aa     -1.17622        -2.28207       -0.904609E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89382708     iterations=    16 aa     0.870355        0.341353         1.79517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37341504     iterations=     8 aa      2.60465        0.489516        0.374095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58394492     iterations=     8 aa     -2.50874         1.68368        0.186404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02716769     iterations=    17 aa    -0.666997        -2.08089        0.818186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08341061     iterations=    12 aa      1.42723       -0.137900E-01     1.54799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87948352     iterations=    12 aa      1.14730        0.645352         2.55901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01190193     iterations=    21 aa      2.06554       -0.863017        0.848867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38340913     iterations=    10 aa     -1.46480        -2.11907       -0.187580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50847559     iterations=     7 aa     0.505829        0.320782E-01     2.40487    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42601736     iterations=    20 aa    -0.524759       -0.716360        0.286589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47611838     iterations=     9 aa     0.803349        -1.64458        -1.07705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58394492     iterations=    12 aa     0.203180       -0.566375E-01     2.27449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58394492     iterations=     7 aa     0.951050E-01   -0.144834        0.843154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37050614     iterations=    15 aa     0.114094        0.123731        0.333087E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69822158     iterations=    16 aa     0.777678        -2.25506         1.15248    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42601736     iterations=    14 aa     -1.00426        0.131250        -1.69477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02716769     iterations=    13 aa      1.70974        -2.19751         1.63796    
guidesymopt> BEST orientation guidesym value     -21.42601736     for aa      2.099469023        0.9100610368       -0.3980629136     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1377433     RMS=    0.7313136190E-02
guidesymcheck> mean and sd:         0.3847934379        0.3367454524 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6099451346        1.6099451346       -3.6059755216
guidesymcheck> mean and sd:         0.3838673703        0.3278111344 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54592 E=    -120.604565888549     steps=   66 RMS= 0.54446E-02 Markov E=    -121.137743284217     t=     3298.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54593 E=    -120.391730146701     steps=  110 RMS= 0.76256E-02 Markov E=    -121.137743284217     t=     3298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54594 E=    -119.938343046881     steps=   82 RMS= 0.71999E-02 Markov E=    -121.137743284217     t=     3298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54595 E=    -120.562558065075     steps=   78 RMS= 0.64327E-02 Markov E=    -121.137743284217     t=     3298.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54596 E=    -121.140021754245     steps=  163 RMS= 0.70733E-02 Markov E=    -121.137743284217     t=     3298.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54597 E=    -119.949226679891     steps=   94 RMS= 0.75307E-02 Markov E=    -121.140021754245     t=     3298.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54598 E=    -119.851419988358     steps=   88 RMS= 0.73024E-02 Markov E=    -121.140021754245     t=     3298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54599 E=    -119.293109359849     steps=  118 RMS= 0.58535E-02 Markov E=    -121.140021754245     t=     3298.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54600 E=    -121.050352233779     steps=   62 RMS= 0.57106E-02 Markov E=    -121.140021754245     t=     3298.8
guidesymopt> initial guidesym value for identity orientation=    -20.45982988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13868029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96882601     iterations=    15 aa     0.287202       -0.920781       -0.669413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07361138     iterations=    14 aa     0.357581         1.08181         1.19340    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42859945     iterations=     7 aa    -0.974452       -0.390667E-03    -1.46039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52020513     iterations=    26 aa    -0.614419         1.48383        -1.22093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76108238     iterations=     7 aa      2.68207       -0.495279        0.748330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52905028     iterations=    14 aa    -0.455805E-02    0.222570        -1.31691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12821224     iterations=    12 aa    -0.586400E-01     1.03344       -0.817129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96882601     iterations=    16 aa      1.14945        0.634610         2.53641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96882601     iterations=     8 aa     -2.43373       -0.462593         1.12459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27076992     iterations=     8 aa    -0.283216        -2.60304        -1.70764    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42859945     iterations=    14 aa    -0.759939       -0.463934       -0.445583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59254715     iterations=    13 aa    -0.439594         2.47998        0.391554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60230909     iterations=    10 aa     -2.18207        -2.51469       -0.405151E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65550916     iterations=     9 aa     -2.71409        0.872925        0.491676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05620220     iterations=     6 aa     -1.07343       -0.552488E-01     1.47452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05620220     iterations=     7 aa      2.20119       -0.435981        0.627858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05620220     iterations=    10 aa     -1.14369        -2.29477        -1.29238    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42859945     iterations=    20 aa     -1.01260        0.618248        -2.44271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13868029     iterations=     7 aa    -0.756759        -1.35574        -1.90323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65550916     iterations=    16 aa     0.994693         2.60769       -0.378813    
guidesymopt> BEST orientation guidesym value     -21.42859945     for aa    -0.9744516824       -0.3906669288E-03    -1.460387777     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0503522     RMS=    0.5710631215E-02
guidesymcheck> mean and sd:         0.4064295220        0.3938814660 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.6252058233        1.6252058233       -3.6546518278
       3        2.0809706987        2.0809706987       -3.6114124853
guidesymcheck> suggest replacing atom        3 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54601 E=     -120.5534362874 steps=  136 RMS= 0.72593E-02                               t=     3298.9
guidesymcheck> suggest replacing atom        1 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54602 E=     -120.7191489685 steps=  109 RMS= 0.72986E-02                               t=     3299.0
guidesymcheck> mean and sd:         0.3759574180        0.3179824538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4778144572        1.5840584573       -3.5713958831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54603 E=    -119.124158312656     steps=  184 RMS= 0.61026E-02 Markov E=    -121.050352233779     t=     3299.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54604 E=    -119.326171424247     steps=  142 RMS= 0.72176E-02 Markov E=    -121.050352233779     t=     3299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54605 E=    -121.293024569325     steps=  187 RMS= 0.56168E-02 Markov E=    -121.050352233779     t=     3299.3
guidesymopt> initial guidesym value for identity orientation=    -19.94418836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84050720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53524684     iterations=    11 aa     0.304243       -0.898965       -0.586220    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84050720     iterations=    13 aa    -0.462018       -0.811347        0.560878    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84050720     iterations=    18 aa    -0.966385        0.971565        -2.76327    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84050720     iterations=    15 aa    -0.945006         1.04167        -2.83726    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29237657     iterations=    15 aa     -1.26482        -1.87615        -1.23438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07064701     iterations=     7 aa    -0.957258         1.00536        0.140703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54360438     iterations=    12 aa     0.798631       -0.526759        0.347149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76723699     iterations=    17 aa      1.89023       -0.717160       -0.500089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29237657     iterations=    12 aa     0.175547         1.18240        -1.02872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76745695     iterations=     7 aa     0.198929       -0.802982        -2.77278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87205933     iterations=     8 aa     -1.83077        0.806936       -0.335947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18092042     iterations=     6 aa     0.773597         1.04817        0.998827    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84050720     iterations=     7 aa     0.279825        -1.07404         1.96945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55447061     iterations=    13 aa    -0.932191        -2.38337        -1.20967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89232585     iterations=    10 aa      2.32438        -1.35207        0.725526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42378552     iterations=     9 aa     -2.19733         1.04784        -1.30368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55447061     iterations=     8 aa     0.310918E-01     1.05422        -1.60917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55447061     iterations=    25 aa      2.18560       -0.569116        0.514552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05594479     iterations=     7 aa      1.46796        -1.05706        0.146305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20006662     iterations=    14 aa     0.311427        -1.59479        0.751248    
guidesymopt> BEST orientation guidesym value     -20.84050720     for aa    -0.9450064843         1.041672968        -2.837263271     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2930246     RMS=    0.5616821437E-02
guidesymcheck> mean and sd:         0.4217830150        0.3659986545 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.5321759389        1.5321759389       -3.8162306268
      26        1.7717071605        1.7717071605       -3.3149036608
guidesymcheck> suggest replacing atom       26 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54606 E=     -120.7919373350 steps=   91 RMS= 0.75451E-02                               t=     3299.4
guidesymcheck> suggest replacing atom        3 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54607 E=     -121.0278766747 steps=   88 RMS= 0.58045E-02                               t=     3299.4
guidesymcheck> mean and sd:         0.4121693735        0.3900952263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.5871260905        4.3588332510       -3.2515906037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54608 E=    -120.888016785579     steps=   59 RMS= 0.76418E-02 Markov E=    -121.293024569325     t=     3299.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54609 E=    -120.674902475184     steps=   84 RMS= 0.75185E-02 Markov E=    -121.293024569325     t=     3299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54610 E=    -120.369356031497     steps=  112 RMS= 0.68275E-02 Markov E=    -121.293024569325     t=     3299.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54611 E=    -121.594711235279     steps=   90 RMS= 0.55077E-02 Markov E=    -121.293024569325     t=     3299.6
guidesymopt> initial guidesym value for identity orientation=    -19.69285736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69579396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70989986     iterations=     8 aa    -0.308015E-01    0.499389         2.80487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80383120     iterations=     9 aa    -0.319720         1.03345        0.987751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90518515     iterations=    12 aa     -1.47105        -1.29002        0.534902    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69579396     iterations=    11 aa    -0.947846       -0.202824        -1.09150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74558968     iterations=     8 aa      1.03350         1.49768       -0.913662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90113549     iterations=    10 aa      1.37707       -0.426882         1.07954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90113549     iterations=     8 aa     0.758350        -1.12452       -0.495677E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85253968     iterations=    12 aa    -0.127421        0.130318        -2.98934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79775896     iterations=     5 aa     -1.49959        -1.06311         2.25722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70989986     iterations=    16 aa     0.793230E-01    0.437816         2.33335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36535202     iterations=    16 aa     -1.27297        0.785898         2.85898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70989986     iterations=     9 aa     0.321872        0.141669        0.404866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33571884     iterations=     8 aa     0.760941        0.479300       -0.695943E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59473953     iterations=    13 aa     0.607882       -0.786713       -0.403863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90113549     iterations=     7 aa     -1.10064         1.40632        0.593947E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78264577     iterations=     6 aa      2.60782        0.860722        0.329652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90113549     iterations=     8 aa     0.414960        -1.31195       -0.531567    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69579396     iterations=    18 aa    -0.877314         1.32993        -3.15070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67481635     iterations=     9 aa     0.119933         2.54886        -1.52686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74558968     iterations=    15 aa     0.236218E-01    -1.41291       -0.135088E-01
guidesymopt> BEST orientation guidesym value     -20.69579396     for aa     -1.066857415        0.5323858792        -2.301361002     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5947112     RMS=    0.5507658142E-02
guidesymcheck> mean and sd:         0.3898584220        0.3048505300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5175991742        1.5175991742       -3.4272775782
guidesymcheck> mean and sd:         0.3839739606        0.2788075758 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54612 E=    -120.147178941218     steps=  113 RMS= 0.52163E-02 Markov E=    -121.594711235279     t=     3299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54613 E=    -121.281862595390     steps=  119 RMS= 0.71236E-02 Markov E=    -121.594711235279     t=     3299.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54614 E=    -119.368067338039     steps=   81 RMS= 0.76452E-02 Markov E=    -121.594711235279     t=     3299.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54615 E=    -121.332513353265     steps=   99 RMS= 0.56612E-02 Markov E=    -121.594711235279     t=     3299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54616 E=    -120.757040721741     steps=   90 RMS= 0.55731E-02 Markov E=    -121.594711235279     t=     3299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54617 E=    -120.670883516873     steps=   74 RMS= 0.71308E-02 Markov E=    -121.594711235279     t=     3300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54618 E=    -121.613372638886     steps=   80 RMS= 0.76828E-02 Markov E=    -121.594711235279     t=     3300.0
guidesymopt> initial guidesym value for identity orientation=    -19.65682034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64023206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64023206     iterations=     8 aa      2.43452       -0.319463       -0.978534    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64023206     iterations=    12 aa    -0.806415       -0.437736       -0.634119    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64645579     iterations=     7 aa    -0.548477        0.800186       -0.454376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75757452     iterations=    10 aa     0.106769        0.306951        -1.81230    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64645579     iterations=    15 aa      1.81849        -1.21099        0.154172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85910987     iterations=    12 aa    -0.499404E-01   -0.127507        0.960031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41377437     iterations=     9 aa     0.137993         2.31661        -1.15848    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85910987     iterations=     7 aa     -1.69765         2.61353        0.203535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42540157     iterations=    12 aa    -0.452942        -1.19702        -2.23393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41377437     iterations=    18 aa      1.11731       -0.651661E-01     1.01249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95756307     iterations=     7 aa     0.139070        -1.06354         2.39236    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64645579     iterations=     8 aa     -1.05480       -0.732846         2.39347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42540157     iterations=    11 aa    -0.250873         2.27243       -0.868964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87950220     iterations=    20 aa    -0.533849        -2.07792       -0.820779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53667338     iterations=    11 aa    -0.848329         1.00151         2.44352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64023206     iterations=    16 aa     0.793982         2.12890        0.403221    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53667338     iterations=    20 aa     -1.01358         3.22069        -1.45849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44598215     iterations=    12 aa      2.23448        0.452864        0.674665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81666383     iterations=    14 aa      1.38263        0.416862        -1.43558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74328263     iterations=     7 aa    -0.349717        0.836326        -3.03257    
guidesymopt> BEST orientation guidesym value     -20.64645579     for aa    -0.5484773752        0.8001860707       -0.4543762427     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6133726     RMS=    0.7682784405E-02
guidesymcheck> mean and sd:         0.4175621034        0.3304738666 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4748363110        1.4748363110       -2.7853160056
guidesymcheck> mean and sd:         0.4402437363        0.4098960560 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.3276187442        3.1106634946       -3.4287184969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54619 E=    -121.533171244771     steps=   55 RMS= 0.72736E-02 Markov E=    -121.613372638886     t=     3300.1
guidesymopt> initial guidesym value for identity orientation=    -19.47313844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57103082    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41385497     iterations=     9 aa      1.07774        0.507109         2.02187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50755641     iterations=    21 aa     -1.02525        0.695518        -2.58075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68845764     iterations=     5 aa     -1.57577        0.963654         2.17423    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41385497     iterations=     9 aa     -1.76683         1.25697        0.679823E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84216972     iterations=     9 aa    -0.341594        0.930793       -0.900190    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84216972     iterations=    12 aa      2.01828       -0.896957        0.350624    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68845764     iterations=     8 aa     0.533201         1.28481       -0.549700E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84216972     iterations=    12 aa     0.379288E-01    -2.34335       -0.890319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57103082     iterations=     8 aa     -2.32760         1.24234        -1.36376    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84216972     iterations=     7 aa     0.221525         1.11345        -1.88912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50755641     iterations=    10 aa      2.13412        0.854098       -0.464029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57103082     iterations=    11 aa    -0.576181        -2.13547        0.465661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57922957     iterations=    13 aa      2.02219       -0.376152E-01    -1.80566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57103082     iterations=    18 aa      1.17219       -0.598520        -2.45120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62326392     iterations=    10 aa     -1.50671        0.880290        -1.00780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50755641     iterations=    16 aa      1.30995        -2.90027        -1.39269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41385497     iterations=     9 aa     0.916496       -0.367636        0.544110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86461551     iterations=    11 aa     -1.55144        0.963632        0.557306    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84216972     iterations=    12 aa     -1.08226       -0.427030         2.01005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58821000     iterations=     9 aa     -1.19862       -0.794656        0.454717    
guidesymopt> BEST orientation guidesym value     -20.84216972     for aa    -0.3415937461        0.9307928982       -0.9001896257     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5331712     RMS=    0.7273569837E-02
guidesymcheck> mean and sd:         0.4054995693        0.3648623415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8877174655        1.8877174655       -3.7286994850
guidesymcheck> mean and sd:         0.4033068256        0.3588959763 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6138942858        2.2876367690       -3.5517457722
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54620 E=    -121.480566838112     steps=   71 RMS= 0.75642E-02 Markov E=    -121.533171244771     t=     3300.2
guidesymopt> initial guidesym value for identity orientation=    -19.75934491    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61360325    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61589137     iterations=     5 aa     0.611777       -0.787698       -0.426779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59859985     iterations=    13 aa     -2.08812       -0.757733       -0.683042    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61360325     iterations=    13 aa    -0.807996       -0.439889       -0.480208    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84799625     iterations=     8 aa     -1.59020         1.01482         2.19665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70655345     iterations=     9 aa     0.316560        0.166389        0.694008    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61360325     iterations=    14 aa      2.39309       -0.449610       -0.964294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72394551     iterations=     7 aa      2.00865        0.228067        -2.13252    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61360325     iterations=     7 aa     -1.04140        0.300353        -1.90709    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61360325     iterations=    31 aa    -0.752238       -0.518687       -0.284950    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61360325     iterations=    14 aa     0.249761        -1.05781         1.92150    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61360325     iterations=    10 aa    -0.959493         2.37931         1.16909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59859985     iterations=    13 aa      1.23985       -0.589821        -2.46525    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61589137     iterations=    10 aa     -1.08117         1.89842       -0.431952    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61360325     iterations=    11 aa      2.31265        0.250931       -0.687990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60535368     iterations=    14 aa      2.00194       -0.973381        0.311322    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61589137     iterations=    20 aa     0.933961       -0.366505        0.556441    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59859985     iterations=    17 aa     -2.39165        0.286902        -1.15319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59859985     iterations=    16 aa     -2.38568        0.936481        -1.35915    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61589137     iterations=    13 aa     0.193511        -1.05344        -1.29710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60535368     iterations=    10 aa      2.28081         1.12272         1.18953    
guidesymopt> BEST orientation guidesym value     -20.61589137     for aa     -1.081172023         1.898418151       -0.4319522533     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -121.4805668     RMS=    0.7564198354E-02
guidesymcheck> mean and sd:         0.4719476127        0.3927173550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7937697012        1.7937697012       -3.9103542525
guidesymcheck> mean and sd:         0.4213778146        0.3101963662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.3847693157        1.7127695071       -3.8556697274
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54621 E=    -121.525973774609     steps=   70 RMS= 0.73265E-02 Markov E=    -121.480566838112     t=     3300.2
guidesymopt> initial guidesym value for identity orientation=    -19.70914635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50196378    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75360571     iterations=    13 aa    -0.814515        0.496693        0.383582    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50196378     iterations=     8 aa     0.461531         2.26943        0.606535    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77218734     iterations=    15 aa      1.29601        -2.11247         1.26624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75360571     iterations=    13 aa     0.953108         1.05068        -2.76612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59050610     iterations=    10 aa     -1.22221         1.79629       -0.362206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50196378     iterations=    10 aa    -0.194466         2.40039        0.877139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95374060     iterations=    16 aa      1.14398        0.521031        0.305016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72228990     iterations=     9 aa    -0.749993        -2.25541         1.68941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50196378     iterations=    12 aa      2.33269        0.263780       -0.716095    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77218734     iterations=     8 aa      1.23104       -0.718075        -2.57479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99802469     iterations=    12 aa    -0.235067        0.831527E-01     1.70750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75360571     iterations=    12 aa     -1.03298        0.178118E-01     1.35563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75360571     iterations=     8 aa    -0.433791        0.863078       -0.645651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75360571     iterations=    15 aa      1.52624        -1.57681       -0.522416E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99802469     iterations=     8 aa    -0.490864         3.31880        0.831531E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50196378     iterations=    22 aa      1.92246         1.17983       -0.265384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95374060     iterations=    27 aa     -1.01757         2.15282        -1.68922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01725054     iterations=    15 aa      1.10484        -2.08694       -0.875569E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90790907     iterations=    10 aa    -0.278810        -1.57866       -0.490212    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77218734     iterations=    14 aa    -0.256492        -2.18421        0.605776    
guidesymopt> BEST orientation guidesym value     -20.77218734     for aa      1.296008258        -2.112467274         1.266235361     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5259738     RMS=    0.7326504830E-02
guidesymcheck> mean and sd:         0.4457114250        0.3953783354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8902550559        1.8902550559       -3.1981386227
guidesymcheck> mean and sd:         0.4355146045        0.3431756465 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54622 E=    -120.053539804235     steps=   83 RMS= 0.74261E-02 Markov E=    -121.525973774609     t=     3300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54623 E=    -121.836801595070     steps=   60 RMS= 0.77941E-02 Markov E=    -121.525973774609     t=     3300.4
guidesymopt> initial guidesym value for identity orientation=    -19.64192142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71729415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71729415     iterations=    11 aa    -0.190303        -1.16470        -1.80586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63978017     iterations=    18 aa     -1.04365       -0.510335         2.14860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63978017     iterations=     8 aa     0.796881        -2.12433       -0.532112    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71729415     iterations=     8 aa     0.115843         2.31831       -0.991884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79476660     iterations=    12 aa      1.75419        0.633400        -2.02787    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71729415     iterations=     6 aa      1.13932        0.370293         1.88384    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42967870     iterations=    10 aa    -0.380535       -0.860165        0.724607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41889029     iterations=    10 aa    -0.977183        -1.90899        0.207742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42967870     iterations=    16 aa    -0.958373       -0.160486        -1.10614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82416246     iterations=     7 aa     -1.42277         1.10568         2.11851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79476660     iterations=     9 aa      1.88220        0.475996        -2.15602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41889029     iterations=    10 aa     0.958330        0.418185       -0.927824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79476660     iterations=    15 aa     0.736969E-01     1.45523       -0.224307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79476660     iterations=    21 aa     -1.56144        -1.15049        -1.47115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62043406     iterations=    10 aa     -1.81492       -0.323619E-02    0.177295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41889029     iterations=    21 aa     -2.38378        0.365988        -1.16317    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71729415     iterations=    11 aa    -0.872102         1.99487       -0.496224    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71729415     iterations=     9 aa     -1.33148         1.67774       -0.197476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76625727     iterations=    11 aa     0.771295        -1.57186        0.693681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41889029     iterations=    17 aa    -0.908802         1.02282         2.44545    
guidesymopt> BEST orientation guidesym value     -20.71729415     for aa    -0.1903029972        -1.164696990        -1.805861493     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8368016     RMS=    0.7794110868E-02
guidesymcheck> mean and sd:         0.4138634799        0.3388750744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4374729174        1.4374729174       -3.7895181055
guidesymcheck> mean and sd:         0.4413138133        0.4100779100 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      45        1.6955139222        2.0747566910       -3.9109621705
      24        1.7466360300        2.8785660144       -3.3438624801
      54        1.7480200526        2.5850564390       -3.2330570586
guidesymcheck> suggest replacing atom       54 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54624 E=     -121.1033704821 steps=   69 RMS= 0.45347E-02                               t=     3300.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54625 E=     -121.9127590209 steps=   62 RMS= 0.54348E-02                               t=     3300.5
guidesymcheck> new minimum improves the energy from     -121.8368016     to     -121.9127590    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54626 E=    -119.167518012455     steps=   68 RMS= 0.61240E-02 Markov E=    -121.912759020889     t=     3300.5
guidesymopt> initial guidesym value for identity orientation=    -19.88692504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99505984    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83325877     iterations=    21 aa    -0.600263        -1.54227       -0.855018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66849583     iterations=    17 aa    -0.616076        0.694335       -0.210331    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99505984     iterations=    23 aa    -0.142640E-01    -1.12404        -1.60139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66849583     iterations=     7 aa      1.89548        -1.16071        0.201116    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99505984     iterations=    13 aa     0.763834         2.36315        -1.24615    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99505984     iterations=    13 aa    -0.510698         2.18354       -0.726062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90785467     iterations=    13 aa     -2.47117        -1.87685       -0.300484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93199655     iterations=    12 aa     -1.54587       -0.906871         2.28073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61147493     iterations=    13 aa     0.419080        0.923116        0.406002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00585963     iterations=    15 aa    -0.828267E-01    0.202421E-01    -1.20062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00585963     iterations=    12 aa    -0.936145         2.99139        0.125599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99505984     iterations=    10 aa     -2.29087       -0.333586        0.939265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88493852     iterations=    11 aa     0.734438E-01     1.44974       -0.214861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61147493     iterations=    16 aa     -2.36603        0.952804        -1.35430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66849583     iterations=    11 aa    -0.783381        0.501601        0.300622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33881001     iterations=    30 aa      1.41629       -0.879753         3.20810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66849583     iterations=    13 aa    -0.936600        -1.04800         2.81427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01634159     iterations=     8 aa      1.41561         1.41602        0.520873    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99505984     iterations=    11 aa     -1.79035         1.19212        0.132145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93199655     iterations=    16 aa     -1.55445       -0.815618         2.21511    
guidesymopt> BEST orientation guidesym value     -20.99505984     for aa     0.7638335187         2.363148567        -1.246145308     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9127590     RMS=    0.6124048472E-02
guidesymcheck> mean and sd:         0.4104304851        0.3790308922 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.6187554229        1.6187554229       -3.7156800335
      24        1.8371732756        1.8371732756       -3.5447814821
guidesymcheck> suggest replacing atom       24 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54627 E=     -120.8213182391 steps=   38 RMS= 0.73306E-02                               t=     3300.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54628 E=     -120.7600226070 steps=  130 RMS= 0.55532E-02                               t=     3300.7
guidesymcheck> mean and sd:         0.3711455967        0.2952077621 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54629 E=    -120.916405436397     steps=  131 RMS= 0.63838E-02 Markov E=    -121.912759020889     t=     3300.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54630 E=    -121.194141507801     steps=   69 RMS= 0.78138E-02 Markov E=    -121.912759020889     t=     3300.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54631 E=    -120.679646208457     steps=   91 RMS= 0.63749E-02 Markov E=    -121.912759020889     t=     3300.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54632 E=    -121.511277116795     steps=   83 RMS= 0.63963E-02 Markov E=    -121.912759020889     t=     3300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54633 E=    -118.730599096591     steps=  109 RMS= 0.72184E-02 Markov E=    -121.912759020889     t=     3300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54634 E=    -121.899800002744     steps=   92 RMS= 0.47189E-02 Markov E=    -121.912759020889     t=     3301.0
guidesymopt> initial guidesym value for identity orientation=    -19.88573309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53103582    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53103582     iterations=    16 aa    -0.738499       -0.576938       -0.113098    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98953721     iterations=    15 aa    -0.353657E-01   -0.730348E-01     1.78501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98953721     iterations=    12 aa     0.610076        -3.08205       -0.111196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98953721     iterations=    11 aa      2.96134        0.812789        0.445142E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83584197     iterations=     7 aa    -0.177680       -0.656312         2.02382    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53103582     iterations=    14 aa     0.882704        -1.07336         2.74561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75271705     iterations=    11 aa      1.02188         1.04177        -1.71002    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53103582     iterations=    12 aa    -0.305234       -0.930149        0.977447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02386330     iterations=     9 aa     0.463691         1.32679         1.66178    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53103582     iterations=    23 aa    -0.771966       -0.534029       -0.220472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03795449     iterations=    14 aa     -2.09209        -1.29694         1.88416    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93832553     iterations=     9 aa     -2.30138       -0.444333        0.972052    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93832553     iterations=    11 aa     -1.41376         1.64057       -0.187099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53103582     iterations=    25 aa      1.83776        -2.13029        -1.42300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21412446     iterations=     9 aa    -0.540612         2.23379       -0.289420    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93832553     iterations=    13 aa    -0.654315         2.13806       -0.651666    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93832553     iterations=    11 aa      1.02813        0.896335         2.52026    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77504246     iterations=    24 aa     0.992570        -1.44933        -1.75514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66536903     iterations=    11 aa      2.68846       -0.851109        0.819573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75271705     iterations=    12 aa    -0.371325         1.19532        0.118155    
guidesymopt> BEST orientation guidesym value     -20.93832553     for aa     -2.301384605       -0.4443330182        0.9720517567     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.8998000     RMS=    0.4718934092E-02
guidesymcheck> mean and sd:         0.4203341070        0.3921913645 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6999257195        1.6999257195       -3.1820950685
      24        1.8078269157        1.8078269157       -3.4386890033
guidesymcheck> suggest replacing atom       24 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54635 E=     -120.2928664068 steps=   48 RMS= 0.66621E-02                               t=     3301.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54636 E=     -121.1588338683 steps=   61 RMS= 0.78178E-02                               t=     3301.1
guidesymcheck> mean and sd:         0.4017927296        0.3550610855 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54637 E=    -121.257425038698     steps=  114 RMS= 0.62759E-02 Markov E=    -121.899800002744     t=     3301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54638 E=    -121.899392554159     steps=   56 RMS= 0.77898E-02 Markov E=    -121.899800002744     t=     3301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54639 E=    -120.759694906288     steps=   97 RMS= 0.69112E-02 Markov E=    -121.899392554159     t=     3301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54640 E=    -121.912666410948     steps=  103 RMS= 0.76494E-02 Markov E=    -121.899392554159     t=     3301.3
guidesymopt> initial guidesym value for identity orientation=    -19.99971005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06806195    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63264133     iterations=    22 aa      1.37592        -1.74830       -0.191231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93023992     iterations=     9 aa     -1.89478       -0.583502        -1.28377    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63264133     iterations=    12 aa     -1.00394        0.614579E-02     1.33677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92478421     iterations=     5 aa    -0.232013        0.707497E-01     1.54100    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02634937     iterations=    13 aa    -0.485652        -1.19059        -2.27511    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08804062     iterations=    10 aa    -0.176839        -1.37664        -1.21309    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02634937     iterations=    10 aa     0.456221E-01    -1.10621        -1.52895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63264133     iterations=    10 aa     0.259615E-01    -2.37530       -0.871880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93177889     iterations=     9 aa     -1.14688         1.26171         1.37044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81912147     iterations=     9 aa    -0.517450         2.15237        -2.00099    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02634937     iterations=     8 aa     0.577777       -0.817282       -0.489118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93177889     iterations=    12 aa     -2.19695        0.171591        -2.11039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68179605     iterations=    10 aa     -1.45442        -1.56246       -0.116002    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02634937     iterations=     7 aa    -0.565467         2.16989       -0.710443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92510865     iterations=    11 aa    -0.804471         1.04491       -0.473893E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02634937     iterations=    14 aa    -0.993901E-01    -1.14521        -1.75546    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63264133     iterations=    18 aa     0.517604        -2.24434       -0.660096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06806195     iterations=    23 aa      2.21913        -2.17920       -0.832306E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68179605     iterations=    20 aa      1.16978        -1.12964        -2.92442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81912147     iterations=    13 aa     -1.59569       -0.500652        0.280418    
guidesymopt> BEST orientation guidesym value     -21.02634937     for aa     0.4562208108E-01    -1.106207384        -1.528952921     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9126664     RMS=    0.7649441533E-02
guidesymcheck> mean and sd:         0.3764737156        0.3150211671 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3504296592        1.3504296592       -3.1555294525
guidesymcheck> mean and sd:         0.3967137820        0.3664209641 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5443915883        1.7405127554       -3.3484379656
      24        1.9029978321        3.1453645704       -3.5428740775
guidesymcheck> suggest replacing atom       24 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54641 E=     -120.4618409909 steps=   58 RMS= 0.73328E-02                               t=     3301.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54642 E=     -120.2278568719 steps=   41 RMS= 0.65490E-02                               t=     3301.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54643 E=    -119.918382757168     steps=   94 RMS= 0.67373E-02 Markov E=    -121.912666410948     t=     3301.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54644 E=    -121.783521111080     steps=  100 RMS= 0.70685E-02 Markov E=    -121.912666410948     t=     3301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54645 E=    -120.589012161919     steps=   98 RMS= 0.62178E-02 Markov E=    -121.912666410948     t=     3301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54646 E=    -120.714880020866     steps=   99 RMS= 0.63500E-02 Markov E=    -121.912666410948     t=     3301.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54647 E=    -121.269158101573     steps=   98 RMS= 0.40826E-02 Markov E=    -121.912666410948     t=     3301.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54648 E=    -121.360175271052     steps=   93 RMS= 0.76553E-02 Markov E=    -121.912666410948     t=     3301.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54649 E=    -121.751085881810     steps=   84 RMS= 0.71997E-02 Markov E=    -121.912666410948     t=     3301.8
guidesymopt> initial guidesym value for identity orientation=    -20.01927972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38614989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03887910     iterations=     9 aa    -0.909215        -1.31015        -2.03878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54290090     iterations=    11 aa     -1.39635        0.314665       -0.528194    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41233593     iterations=    27 aa      2.35632        0.466121        0.973750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08591246     iterations=    12 aa      2.25318        0.624200       -0.199287    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55354055     iterations=    10 aa     -2.38792        0.420659        -1.16726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37366369     iterations=    14 aa    -0.254419       -0.923266        0.998099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38614989     iterations=     8 aa     -1.03595         2.27807         1.09155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55354055     iterations=    11 aa      2.67581        -1.26226         1.57215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69896507     iterations=     8 aa    -0.598428E-01    -2.22013        -2.42027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37366369     iterations=     8 aa    -0.503297         2.41177         1.02886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97896559     iterations=     7 aa     -1.16916       -0.157932       -0.384304    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72529810     iterations=    15 aa     -1.19676        -1.12848        -2.98335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41233593     iterations=    12 aa     0.990204        -2.00465       -0.420806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78987594     iterations=    11 aa     -1.44395        0.214365         1.24574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26686908     iterations=    19 aa     -2.15748       -0.624493       -0.289400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52220218     iterations=    12 aa     0.330201       -0.138262       -0.742178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37366369     iterations=     8 aa      2.38590       -0.248901       -0.900272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69896507     iterations=    13 aa     -1.10882         1.55632        -1.48888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55354055     iterations=    14 aa     0.312906        0.966703        0.635344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58562759     iterations=     7 aa      1.18561       -0.736493E-02    0.226177    
guidesymopt> BEST orientation guidesym value     -20.72529810     for aa     -1.196759117        -1.128481429        -2.983351033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7510859     RMS=    0.7199699407E-02
guidesymcheck> mean and sd:         0.3901508383        0.2763350036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4297124828        0.3808133161 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.6641542903        1.9251868720       -3.2614017055
      24        1.9687545376        3.0362605534       -3.5482096879
guidesymcheck> suggest replacing atom       24 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54650 E=     -120.8008261355 steps=   49 RMS= 0.64570E-02                               t=     3301.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54651 E=     -120.7240413018 steps=   85 RMS= 0.79456E-02                               t=     3301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54652 E=    -120.733233257906     steps=  132 RMS= 0.56448E-02 Markov E=    -121.751085881810     t=     3301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54653 E=    -121.751704332778     steps=   58 RMS= 0.51101E-02 Markov E=    -121.751085881810     t=     3302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54654 E=    -121.858312685963     steps=   71 RMS= 0.78217E-02 Markov E=    -121.751704332778     t=     3302.0
guidesymopt> initial guidesym value for identity orientation=    -19.92676649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45057732    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66770983     iterations=    13 aa     0.598433         1.65949         1.72272    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45057732     iterations=    10 aa     0.125292        -1.00423         1.64740    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68620493     iterations=     9 aa     -2.13562        0.473726        0.495991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92423312     iterations=    12 aa     0.177146         1.35856       -0.325926    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68620493     iterations=    19 aa      1.08801        0.530428         1.98523    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68620493     iterations=    18 aa     -1.77874         1.20053        0.636726E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38394389     iterations=     6 aa      1.53953        -2.05239         1.35206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45057732     iterations=    10 aa     -1.73496         2.12734         1.30087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93486738     iterations=    13 aa      1.78292        -1.31510        -1.24090    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.68620493     iterations=    16 aa     0.210246        -1.06214        -1.32322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38394389     iterations=    11 aa    -0.568345        -2.10722        0.472821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38394389     iterations=    16 aa    -0.619216         1.08910         2.13551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33425705     iterations=    10 aa    -0.823948        -2.35569        -1.18404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16720332     iterations=     8 aa     -1.24938        -1.90601        0.508788    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68620493     iterations=    28 aa     -2.25388       -0.676275         1.03342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95170645     iterations=    13 aa    -0.372401       -0.735933E-01     2.55459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33425705     iterations=    20 aa      2.21793         1.33020         1.29466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95170645     iterations=    12 aa     -3.18481       -0.403256       -0.430119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74239772     iterations=    11 aa      1.42192         1.32593         2.33278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75998459     iterations=    11 aa     -1.39999        0.962847         1.17448    
guidesymopt> BEST orientation guidesym value     -20.68620493     for aa      1.088008809        0.5304284661         1.985231842     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8583127     RMS=    0.7821694449E-02
guidesymcheck> mean and sd:         0.4162242724        0.3289241130 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4446104085        0.3901852347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6515114271        2.8080624101       -3.6458385112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54655 E=    -121.878662147859     steps=   55 RMS= 0.69099E-02 Markov E=    -121.858312685963     t=     3302.1
guidesymopt> initial guidesym value for identity orientation=    -19.84905631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58177627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27111633     iterations=    23 aa      1.00007        -2.03054       -0.434697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00811679     iterations=     8 aa      2.45861        -1.08886       -0.559794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38008197     iterations=    16 aa     0.787672        0.604080       -0.463352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27111633     iterations=    13 aa    -0.980059        0.445614E-01     1.23334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00811679     iterations=    10 aa    -0.498113       -0.275577        0.248442    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.58177627     iterations=    15 aa     -1.08196        0.487231E-01    -1.71609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00811679     iterations=     9 aa      2.38388        0.970491        0.673255E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96299400     iterations=     6 aa      1.77506         2.49228        0.390374E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90062128     iterations=     9 aa     -2.34106        -1.94523       -0.426967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83662122     iterations=     8 aa     -2.16956        0.153288        -2.11363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38008197     iterations=     7 aa     0.470523        0.867761        0.306937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90062128     iterations=    13 aa    -0.187356        0.221159        0.496054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10745361     iterations=    24 aa      1.64398         1.65073        0.321020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85572515     iterations=    13 aa      1.90194       -0.185618        -1.55497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83459453     iterations=     7 aa     -2.27012        0.627628        -1.96744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98225664     iterations=    15 aa     -2.09320       -0.106263         1.34745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79016992     iterations=     8 aa     0.471490         1.40058        -1.28694    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27111633     iterations=    12 aa     -2.24943        -1.90684        -1.43277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56548567     iterations=     9 aa     0.390114       -0.968697       -0.998877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27111633     iterations=    15 aa     -1.37246        -2.31145        -1.30163    
guidesymopt> BEST orientation guidesym value     -20.58177627     for aa     -1.081957542        0.4872305973E-01    -1.716088585     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8786621     RMS=    0.6909875823E-02
guidesymcheck> mean and sd:         0.4313007044        0.3231030126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7563120109        1.7563120109       -3.8246427257
guidesymcheck> mean and sd:         0.4176308767        0.2655324615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54656 E=    -121.879889613126     steps=  127 RMS= 0.47528E-02 Markov E=    -121.878662147859     t=     3302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54657 E=    -120.310712832790     steps=   72 RMS= 0.59752E-02 Markov E=    -121.879889613126     t=     3302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54658 E=    -121.349698168410     steps=   86 RMS= 0.75054E-02 Markov E=    -121.879889613126     t=     3302.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54659 E=    -120.382362146184     steps=  118 RMS= 0.68680E-02 Markov E=    -121.879889613126     t=     3302.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54660 E=    -121.877237408022     steps=   55 RMS= 0.75024E-02 Markov E=    -121.879889613126     t=     3302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54661 E=    -121.102565073713     steps=   86 RMS= 0.77206E-02 Markov E=    -121.877237408022     t=     3302.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54662 E=    -121.879517340868     steps=   48 RMS= 0.64993E-02 Markov E=    -121.877237408022     t=     3302.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54663 E=    -120.613498077223     steps=  104 RMS= 0.75774E-02 Markov E=    -121.879517340868     t=     3302.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54664 E=    -120.871541797712     steps=   96 RMS= 0.61501E-02 Markov E=    -121.879517340868     t=     3302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54665 E=    -120.060656518175     steps=  118 RMS= 0.61978E-02 Markov E=    -121.879517340868     t=     3302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54666 E=    -120.403913916467     steps=   88 RMS= 0.66197E-02 Markov E=    -121.879517340868     t=     3302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54667 E=    -121.147614948035     steps=  102 RMS= 0.79971E-02 Markov E=    -121.879517340868     t=     3302.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54668 E=    -121.444928972754     steps=   76 RMS= 0.75802E-02 Markov E=    -121.879517340868     t=     3302.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54669 E=    -121.549315168337     steps=   74 RMS= 0.54771E-02 Markov E=    -121.879517340868     t=     3302.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54670 E=    -121.879572525570     steps=   80 RMS= 0.75864E-02 Markov E=    -121.879517340868     t=     3302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54671 E=    -121.879612008008     steps=   74 RMS= 0.76689E-02 Markov E=    -121.879572525570     t=     3302.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54672 E=    -121.879016134809     steps=   78 RMS= 0.75171E-02 Markov E=    -121.879612008008     t=     3303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54673 E=    -121.879182125337     steps=   67 RMS= 0.68582E-02 Markov E=    -121.879016134809     t=     3303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54674 E=    -121.789828274154     steps=   55 RMS= 0.72478E-02 Markov E=    -121.879182125337     t=     3303.0
guidesymopt> initial guidesym value for identity orientation=    -19.89540342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41986999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31647071     iterations=    15 aa    -0.670936         1.21896         2.80986    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42644742     iterations=    22 aa     -1.46905         1.55044       -0.145812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66176487     iterations=     6 aa     -1.39411        0.503513        -1.31131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41986999     iterations=    14 aa     0.755710        -1.01557         2.43738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41986999     iterations=     7 aa     -1.05686        0.310357E-02    -1.58698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31647071     iterations=    20 aa     -1.63763         2.15580        -1.32690    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36585273     iterations=    21 aa     -2.08444         1.91021        -1.48280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72379274     iterations=     8 aa     0.983554E-02     1.51458         2.14653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41986999     iterations=    10 aa     0.347562        -1.05604         1.87807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75663413     iterations=    10 aa     -1.48367        0.672860       -0.511106    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42644742     iterations=     8 aa     -1.89266         1.00217        0.236670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02567154     iterations=     8 aa     0.539200         3.02192        0.794402E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36585273     iterations=    14 aa    -0.648913         1.05745         2.23204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30236475     iterations=     9 aa    -0.744138        -2.27658        -1.19142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66176487     iterations=    26 aa      1.78056        0.302358       -0.393439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60598562     iterations=     8 aa     0.355243         1.68205       -0.334976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81142661     iterations=    10 aa     0.304426         1.66715        0.661250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81142661     iterations=    10 aa    -0.300920        -1.49674        0.674177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36585273     iterations=    17 aa     0.135322         1.00588         1.01536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41986999     iterations=    12 aa    -0.756583       -0.566182       -0.405435    
guidesymopt> BEST orientation guidesym value     -20.42644742     for aa     -1.469048617         1.550436448       -0.1458118630     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7898283     RMS=    0.7247811258E-02
guidesymcheck> mean and sd:         0.4592533568        0.3470409993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7070759437        1.7070759437       -3.6419330115
guidesymcheck> mean and sd:         0.4697979177        0.3755001209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.8311979595        2.1605407037       -3.5762380571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54675 E=    -120.544512482041     steps=   95 RMS= 0.65837E-02 Markov E=    -121.789828274154     t=     3303.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54676 E=    -120.743664460138     steps=  108 RMS= 0.79544E-02 Markov E=    -121.789828274154     t=     3303.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54677 E=    -121.872618962157     steps=   71 RMS= 0.42189E-02 Markov E=    -121.789828274154     t=     3303.2
guidesymopt> initial guidesym value for identity orientation=    -19.88551663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90068565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40876116     iterations=    16 aa      1.64982         1.50326       -0.895392E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93574474     iterations=    14 aa    -0.874320        -1.17151        -2.64800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39135042     iterations=    12 aa     -2.77066        -1.42738        -1.45543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87815244     iterations=    16 aa      1.68841        0.501860        -1.61218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46681170     iterations=    10 aa     0.434977        -2.27837        0.898589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73229100     iterations=     8 aa     -2.19284        -1.01727        -1.13709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65976830     iterations=     6 aa     -1.54211        -1.49504         1.69837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40876116     iterations=    11 aa      1.66989         1.48171       -0.103931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31320521     iterations=    19 aa     0.854361        0.348411       -0.514840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39135042     iterations=    10 aa     -1.00988       -0.803786         2.57750    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93574474     iterations=    14 aa      1.12461        0.229730         1.64446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46681170     iterations=    13 aa     -2.30633         1.43535        -1.43998    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82147616     iterations=     9 aa      1.45543        0.406176        0.478173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46681170     iterations=    15 aa     -2.39885        0.158564        -1.08101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72278401     iterations=    19 aa     -1.70751        -1.08867        -1.78256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82147616     iterations=     9 aa      1.23721       -0.988742        -1.03584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90362683     iterations=     7 aa      2.05345        0.608794         1.58966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31320521     iterations=    21 aa     -2.16288         1.43599        -1.20792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40876116     iterations=    16 aa     0.117418        -1.02044         1.59492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46681170     iterations=    13 aa     0.734507        0.654798       -0.394201    
guidesymopt> BEST orientation guidesym value     -20.93574474     for aa    -0.8743204745        -1.171506897        -2.647997466     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8726190     RMS=    0.4218878688E-02
guidesymcheck> mean and sd:         0.4318426392        0.4639312245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.9811334064        2.9811334064       -3.0546329792
guidesymcheck> mean and sd:         0.4115502467        0.3767488133 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5888805555        1.6533888066       -3.4031958763
      45        1.6233931483        2.2772443822       -3.7346859266
guidesymcheck> suggest replacing atom       45 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54678 E=     -120.6246954249 steps=   74 RMS= 0.79584E-02                               t=     3303.3
guidesymcheck> suggest replacing atom       24 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54679 E=     -120.8205507177 steps=   46 RMS= 0.77540E-02                               t=     3303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54680 E=    -121.114761588354     steps=   87 RMS= 0.72234E-02 Markov E=    -121.872618962157     t=     3303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54681 E=    -120.542209170139     steps=  114 RMS= 0.79770E-02 Markov E=    -121.872618962157     t=     3303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54682 E=    -120.360515281262     steps=  100 RMS= 0.79341E-02 Markov E=    -121.872618962157     t=     3303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54683 E=    -120.987452434903     steps=  112 RMS= 0.64864E-02 Markov E=    -121.872618962157     t=     3303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54684 E=    -121.872132324203     steps=   62 RMS= 0.49864E-02 Markov E=    -121.872618962157     t=     3303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54685 E=    -120.267195735837     steps=  138 RMS= 0.75284E-02 Markov E=    -121.872132324203     t=     3303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54686 E=    -121.755153312523     steps=  112 RMS= 0.79551E-02 Markov E=    -121.872132324203     t=     3303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54687 E=    -121.068170489151     steps=   60 RMS= 0.68236E-02 Markov E=    -121.872132324203     t=     3303.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54688 E=    -121.510186853750     steps=   68 RMS= 0.51876E-02 Markov E=    -121.872132324203     t=     3303.8
guidesymopt> initial guidesym value for identity orientation=    -20.21011299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26219835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70388078     iterations=    11 aa     -2.39216        0.819670        -1.27299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60045333     iterations=    28 aa     0.194768         2.36494        0.642429    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70388078     iterations=    19 aa     -1.97684         2.13899        -1.53281    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98263073     iterations=    11 aa      2.48306         1.65388        -1.57691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99377462     iterations=    15 aa    -0.716506        -2.00645         1.25194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93469603     iterations=    10 aa    -0.732352         1.77386         1.51545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26219835     iterations=     6 aa     0.268226E-01   -0.491308E-01     1.60321    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98263073     iterations=    19 aa     0.556642       -0.839572       -0.452858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93469603     iterations=     9 aa     -1.72953         1.05096        -2.19973    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98263073     iterations=    19 aa      1.11321        0.135900         1.55893    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98263073     iterations=    11 aa     0.729383         2.34102        -1.21114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60045333     iterations=    13 aa    -0.268417       -0.838420        0.760835    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70755471     iterations=    11 aa     -1.01218       -0.432255         2.10201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60045333     iterations=    12 aa    -0.230071         2.41973        0.805389    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98263073     iterations=    17 aa     -2.21858        -1.15540         1.27900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94555654     iterations=    10 aa    -0.601201         1.89058        -1.74502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70388078     iterations=    15 aa     0.275753        0.963934        0.708964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17883679     iterations=     7 aa      1.00546       -0.845297        0.561510    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98263073     iterations=    13 aa      1.11884        0.639999         2.25042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06305931     iterations=    12 aa     0.689577E-01    -2.16210        -1.68642    
guidesymopt> BEST orientation guidesym value     -20.98263073     for aa     -2.218579747        -1.155398991         1.279001680     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5101869     RMS=    0.5187633634E-02
guidesymcheck> mean and sd:         0.3997014543        0.3362201325 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4171238433        1.4171238433       -3.1962036539
      45        1.6169252769        1.6169252769       -3.8182602508
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54689 E=     -120.9295943723 steps=   66 RMS= 0.77092E-02                               t=     3303.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54690 E=     -120.8931993240 steps=   63 RMS= 0.71772E-02                               t=     3303.9
guidesymcheck> mean and sd:         0.4392741188        0.4061335099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1650622711        2.7563200992       -3.1475378679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54691 E=    -119.961153181712     steps=   83 RMS= 0.61782E-02 Markov E=    -121.510186853750     t=     3304.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54692 E=    -121.591586910695     steps=   64 RMS= 0.57592E-02 Markov E=    -121.510186853750     t=     3304.0
guidesymopt> initial guidesym value for identity orientation=    -20.15159470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18425863    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33357921     iterations=     8 aa     0.413358        -2.05944       -0.267114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81114107     iterations=    10 aa     -1.60085        -1.46173         1.76583    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58476394     iterations=     8 aa      2.10211       -0.875394        0.357337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84265874     iterations=     9 aa     -1.03472       -0.205669        0.452293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98021470     iterations=    11 aa     -1.92069         1.16167       -0.219071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84265874     iterations=    11 aa    -0.903462        0.617727       -0.987797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30233315     iterations=     6 aa      1.19616       -0.311378         1.60844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06904586     iterations=     8 aa     -1.16672        0.737708       -0.476183    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62522183     iterations=    27 aa      1.73134        -2.19734         1.33124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97378622     iterations=     9 aa     -1.53153        0.333720        -2.52010    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62522183     iterations=    15 aa     -1.97091         1.96632        -1.32343    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62522183     iterations=    13 aa     0.496213        0.750251        0.500817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53794199     iterations=    16 aa     0.906065        -1.08203         2.54237    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62522183     iterations=    13 aa     -1.34459        -1.81979        0.231605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84746640     iterations=     8 aa     -1.12715       -0.603229        0.853134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98021470     iterations=     8 aa     0.570845       -0.768676        -1.09430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03653861     iterations=     7 aa      1.05531        -1.49452       -0.151072    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89372592     iterations=    15 aa     -2.29468       -0.213831        0.924324    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.89372592     iterations=    10 aa     -1.07337         1.88298       -0.368331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58476394     iterations=     9 aa      1.62154        -1.56336       -0.397014E-01
guidesymopt> BEST orientation guidesym value     -20.89372592     for aa     -2.294683961       -0.2138312357        0.9243239342     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5915869     RMS=    0.5759156611E-02
guidesymcheck> mean and sd:         0.4069496314        0.3486210709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7733421287        1.7733421287       -3.7788263692
guidesymcheck> mean and sd:         0.4391300856        0.3960098457 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0361401489        2.4801875128       -2.7281311694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54693 E=    -120.686903153450     steps=  117 RMS= 0.73434E-02 Markov E=    -121.591586910695     t=     3304.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54694 E=    -121.591234745556     steps=   59 RMS= 0.56631E-02 Markov E=    -121.591586910695     t=     3304.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54695 E=    -121.404217165101     steps=  103 RMS= 0.70236E-02 Markov E=    -121.591234745556     t=     3304.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54696 E=    -121.591033545419     steps=   63 RMS= 0.62985E-02 Markov E=    -121.591234745556     t=     3304.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54697 E=    -121.220990123648     steps=   86 RMS= 0.72197E-02 Markov E=    -121.591033545419     t=     3304.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54698 E=    -119.725797440680     steps=  120 RMS= 0.73684E-02 Markov E=    -121.591033545419     t=     3304.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54699 E=    -120.158436709859     steps=   90 RMS= 0.79667E-02 Markov E=    -121.591033545419     t=     3304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54700 E=    -121.510132647208     steps=   57 RMS= 0.41899E-02 Markov E=    -121.591033545419     t=     3304.4
guidesymopt> initial guidesym value for identity orientation=    -20.19433306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24902074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04615708     iterations=    26 aa     -1.21645         1.16585         1.42638    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75060019     iterations=    10 aa    -0.368936E-01   -0.923546         1.27805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68326822     iterations=    16 aa     0.556633        0.774835        0.154175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09941829     iterations=    14 aa    -0.700525        -2.34376        -1.98868    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75060019     iterations=    14 aa      2.40898        -1.13597        -1.16878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00436145     iterations=     8 aa     0.647816         1.24107       -0.232399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81642174     iterations=     7 aa     -1.69743        -1.24707         1.64701    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75060019     iterations=    15 aa      2.45150       -0.480512E-01   -0.853938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04615708     iterations=     8 aa      1.62708        0.683808        -1.66374    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98705734     iterations=    14 aa     -1.53549       -0.940718        -3.16507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24902074     iterations=    12 aa     0.711890         3.00760       -0.256774E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68326822     iterations=    27 aa      1.12760       -0.725102        -2.57358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73471591     iterations=     8 aa    -0.445754        -2.31935        0.714658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00665368     iterations=    10 aa     0.877667        -1.50267        -1.54969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73626521     iterations=    10 aa     0.207379       -0.474295         1.28726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37941020     iterations=     9 aa    -0.406187        0.958386       -0.704301E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98705734     iterations=    11 aa     0.230581        -1.03525        -1.12288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62373341     iterations=    17 aa    -0.304854        0.878346       -0.911079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73471591     iterations=    14 aa     -2.10230         1.67547        -1.24934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75060019     iterations=    14 aa    -0.172622       -0.880022        0.992515    
guidesymopt> BEST orientation guidesym value     -20.98705734     for aa     0.2305812478        -1.035252533        -1.122875041     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5101326     RMS=    0.4189864258E-02
guidesymcheck> mean and sd:         0.4421099703        0.4064827865 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.0581011347        2.0581011347       -2.8764565883
guidesymcheck> mean and sd:         0.4039785353        0.3482390584 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6997227642        2.1194588824       -3.8169326018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54701 E=    -121.592336971855     steps=   71 RMS= 0.64346E-02 Markov E=    -121.510132647208     t=     3304.5
guidesymopt> initial guidesym value for identity orientation=    -20.14841940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65201226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52880455     iterations=    13 aa     -1.10778        -2.38073        -1.19934    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65201226     iterations=     9 aa    -0.537034         1.06171         2.41338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04907555     iterations=    11 aa    -0.803537        -1.49400       -0.597327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80389697     iterations=    21 aa    -0.322019       -0.502757        -1.41826    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68067011     iterations=    23 aa    -0.901383       -0.154288        -1.29940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52880455     iterations=     7 aa     0.462686         1.05628        -2.28885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61101443     iterations=    12 aa    -0.725921       -0.690940       -0.740649E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04907555     iterations=     8 aa      1.74996       -0.958514         1.67587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96027993     iterations=     8 aa    -0.377770         1.78170         2.47729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12080237     iterations=    11 aa     0.116462         1.78959        -2.17357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52880455     iterations=    16 aa      2.25461       -0.499838        0.545037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15318388     iterations=     8 aa      1.64771         1.60856        -1.69754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52880455     iterations=    15 aa     0.604090         1.05037        -2.47798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65527384     iterations=    15 aa     -2.31113         1.14437        -1.40106    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68067011     iterations=     9 aa      2.48058       -0.814208        -1.08764    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89404795     iterations=    17 aa     -1.81550        -2.10776         1.51428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38478345     iterations=    12 aa     0.318933         1.08609        -1.26544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38478345     iterations=    11 aa    -0.727426        0.779673        0.604585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78297825     iterations=     8 aa      1.42951        0.887561         1.78122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84653754     iterations=     6 aa     -1.76750        0.814228       -0.365565    
guidesymopt> BEST orientation guidesym value     -20.89404795     for aa     -1.815498802        -2.107757659         1.514284605     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5923370     RMS=    0.6434602529E-02
guidesymcheck> mean and sd:         0.4067147159        0.3467332489 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4634235403        1.4634235403       -3.3221779522
      45        1.7347196781        1.7347196781       -3.7710378005
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54702 E=     -120.9287637640 steps=   54 RMS= 0.76872E-02                               t=     3304.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54703 E=     -120.8879680434 steps=   44 RMS= 0.68089E-02                               t=     3304.6
guidesymcheck> mean and sd:         0.4421847450        0.4022005796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.0782164635        2.5496803160       -2.7581114278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54704 E=    -120.764643742906     steps=   84 RMS= 0.67862E-02 Markov E=    -121.592336971855     t=     3304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54705 E=    -121.592243707823     steps=   71 RMS= 0.72683E-02 Markov E=    -121.592336971855     t=     3304.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54706 E=    -121.026649402908     steps=   54 RMS= 0.75705E-02 Markov E=    -121.592243707823     t=     3304.7
guidesymopt> initial guidesym value for identity orientation=    -20.25881482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88291802    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27097140     iterations=     7 aa      2.06937         2.35823       -0.332927E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97200457     iterations=    23 aa     -2.08091        0.613665        0.541662    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56425124     iterations=    13 aa     0.471176         1.10011        -2.26711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07814181     iterations=    18 aa     0.934413         1.25725       -0.837729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88291802     iterations=    13 aa    -0.617275E-01     1.14182         1.37102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88291802     iterations=    21 aa     0.857864        0.612321       -0.441437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56425124     iterations=    19 aa     0.639917         1.09293        -2.48105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99682151     iterations=     5 aa      2.14477         1.26898        0.578115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48479370     iterations=     9 aa     -1.31097       -0.293925         2.31177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98350135     iterations=     8 aa     0.212131        -1.56986        -2.18139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94392279     iterations=     9 aa    -0.253171       -0.840006        0.758670    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97200457     iterations=    11 aa     0.278486        -1.03535        -1.01556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94392279     iterations=    12 aa    -0.564775E-01     2.40152        0.722293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56425124     iterations=     7 aa     0.657228        -2.18527       -0.596467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14118969     iterations=    10 aa      1.33783        -2.44876       -0.517781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94392279     iterations=     8 aa      2.48347       -0.207115       -0.927486    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97200457     iterations=    13 aa      1.07727       -0.133406         1.13486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99682151     iterations=     7 aa    -0.608850E-02     1.05859        -2.72555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56425124     iterations=     9 aa      1.39599         2.68485         1.46724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88291802     iterations=    24 aa     -1.41362        -1.54950       -0.387490E-01
guidesymopt> BEST orientation guidesym value     -20.97200457     for aa     -2.080906824        0.6136651653        0.5416620775     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0266494     RMS=    0.7570547323E-02
guidesymcheck> mean and sd:         0.4225532013        0.3512116536 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6655604524        1.6655604524       -3.2722457481
guidesymcheck> mean and sd:         0.4628067830        0.4263224718 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.8402819487        2.3878387470       -2.4847012578
      18        1.8464758724        2.9986932966       -3.3018783275
guidesymcheck> suggest replacing atom       18 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54707 E=     -121.0275605693 steps=   45 RMS= 0.56374E-02                               t=     3304.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54708 E=     -121.0276255236 steps=   37 RMS= 0.54122E-02                               t=     3304.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54709 E=    -121.355610980298     steps=   87 RMS= 0.70937E-02 Markov E=    -121.026649402908     t=     3304.8
guidesymopt> initial guidesym value for identity orientation=    -19.93615788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50660861    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51632176     iterations=    12 aa     0.912507        0.485966       -0.648047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85395432     iterations=     9 aa      1.40981        0.785802        0.579765    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67597131     iterations=    11 aa      1.03734         1.06383         2.69556    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67597131     iterations=    25 aa     -2.29458       -0.404382         1.01403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98740241     iterations=    14 aa     0.192682        -3.18200        0.362468E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47176484     iterations=    15 aa     0.774263        -1.14097        -2.84469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69623653     iterations=    10 aa     -1.37209       -0.559294       -0.666655    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67597131     iterations=    13 aa    -0.336138         2.21767       -0.780674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89682642     iterations=     9 aa      1.42256       -0.229473         1.53988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15992032     iterations=    24 aa      2.18791       -0.530456        0.565751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73618895     iterations=    14 aa     0.555503        0.575736        -1.67656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50660861     iterations=    14 aa     -1.03974        0.373020        -2.17350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13579909     iterations=    13 aa     -1.18498        0.274087         1.73475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98740241     iterations=     8 aa    -0.355979E-01   -0.531531E-01    -2.21106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82256772     iterations=     7 aa     -1.60326       -0.870582        -1.41883    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67597131     iterations=    19 aa     -2.27865       -0.754945         1.15120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15992032     iterations=    18 aa    -0.515344        -2.38745        -1.07916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85395432     iterations=    11 aa     -1.56027       -0.333910E-01   -0.180856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71175453     iterations=     9 aa     0.790611        -1.07275        -1.29106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51632176     iterations=    10 aa    -0.975350        -1.90758        0.298115    
guidesymopt> BEST orientation guidesym value     -20.67597131     for aa     -2.278646938       -0.7549449691         1.151201061     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3556110     RMS=    0.7093683099E-02
guidesymcheck> mean and sd:         0.4286333014        0.3943956478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.2313981620        2.2313981620       -3.7753057453
guidesymcheck> mean and sd:         0.4553957397        0.4137762607 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.7752525466        1.7862651539       -3.6288022753
      26        1.8729983921        2.1622330996       -2.8604056041
guidesymcheck> suggest replacing atom       26 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54710 E=     -120.4349895937 steps=   61 RMS= 0.66716E-02                               t=     3304.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54711 E=     -121.2899286516 steps=  170 RMS= 0.72546E-02                               t=     3305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54712 E=    -119.863429315664     steps=   68 RMS= 0.66274E-02 Markov E=    -121.355610980298     t=     3305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54713 E=    -120.244655053869     steps=   76 RMS= 0.73211E-02 Markov E=    -121.355610980298     t=     3305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54714 E=    -120.281649053225     steps=   89 RMS= 0.74224E-02 Markov E=    -121.355610980298     t=     3305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54715 E=    -120.242842900893     steps=   79 RMS= 0.54670E-02 Markov E=    -121.355610980298     t=     3305.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54716 E=    -120.604172441753     steps=   83 RMS= 0.73872E-02 Markov E=    -121.355610980298     t=     3305.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54717 E=    -120.650751580258     steps=  144 RMS= 0.52877E-02 Markov E=    -121.355610980298     t=     3305.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54718 E=    -120.732077244835     steps=  250 RMS= 0.79993E-02 Markov E=    -121.355610980298     t=     3305.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54719 E=    -121.040318589032     steps=   88 RMS= 0.72345E-02 Markov E=    -121.355610980298     t=     3305.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54720 E=    -120.351712907140     steps=   77 RMS= 0.68269E-02 Markov E=    -121.355610980298     t=     3305.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54721 E=    -120.282788031678     steps=  113 RMS= 0.66944E-02 Markov E=    -121.355610980298     t=     3305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54722 E=    -119.695062990550     steps=   82 RMS= 0.76193E-02 Markov E=    -121.355610980298     t=     3305.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54723 E=    -119.321170416706     steps=  235 RMS= 0.77611E-02 Markov E=    -121.355610980298     t=     3305.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54724 E=    -120.621552054899     steps=   99 RMS= 0.71652E-02 Markov E=    -121.355610980298     t=     3305.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54725 E=    -121.212577490493     steps=   78 RMS= 0.73605E-02 Markov E=    -121.355610980298     t=     3305.9
guidesymopt> initial guidesym value for identity orientation=    -19.99906198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52699649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75604076     iterations=    12 aa    -0.831022       -0.289892        -1.78566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96983055     iterations=    36 aa      1.12957        0.557617         2.14333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33697416     iterations=     8 aa     0.212691         1.07273        -1.84099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51147425     iterations=    23 aa     0.663728        0.585326        0.198121    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96983055     iterations=    12 aa    -0.378860        -1.17615        -2.05899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64014652     iterations=    12 aa    -0.693770       -0.596159       -0.220362    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96983055     iterations=    16 aa     -1.53415         1.49368       -0.414908E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33697416     iterations=    16 aa      2.32727        0.994270         1.16606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33697416     iterations=    10 aa      1.97067         1.97626         1.39882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64014652     iterations=    17 aa    -0.582800       -0.702877        0.931643E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52699649     iterations=    12 aa     0.736938        0.543841       -0.439008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64014652     iterations=    12 aa    -0.933913       -0.235077        -1.07807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86765944     iterations=    11 aa     0.949280        -1.40771         1.05901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02093128     iterations=    12 aa      1.23116        -1.03108        -2.21899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86765944     iterations=    14 aa     0.321124         1.51968       -0.176570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10053437     iterations=    14 aa    -0.599464        0.305797        -2.03915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33697416     iterations=    22 aa     0.553006        -2.21622       -0.612466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33697416     iterations=     8 aa     -1.81117        -2.09546        -1.38686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75172937     iterations=    12 aa      1.12448        0.694476         1.24386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06787422     iterations=    11 aa     0.637439         3.00669       -0.511917E-01
guidesymopt> BEST orientation guidesym value     -20.96983055     for aa      1.129569717        0.5576165680         2.143326108     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2125775     RMS=    0.7360480282E-02
guidesymcheck> mean and sd:         0.4224299724        0.4054597854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1252088025        2.1252088025       -2.9136117356
guidesymcheck> mean and sd:         0.3935331992        0.3543592721 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.4898078672        1.5091797437       -3.4883864138
      45        1.7108539355        2.4541501649       -3.8616015987
guidesymcheck> suggest replacing atom       45 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54726 E=     -120.7324695474 steps=   85 RMS= 0.64029E-02                               t=     3306.0
guidesymcheck> suggest replacing atom       24 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54727 E=     -121.0268922096 steps=  121 RMS= 0.71312E-02                               t=     3306.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54728 E=    -121.057512941216     steps=   81 RMS= 0.78872E-02 Markov E=    -121.212577490493     t=     3306.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54729 E=    -120.200306091152     steps=  158 RMS= 0.72994E-02 Markov E=    -121.212577490493     t=     3306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54730 E=    -121.177165877498     steps=   90 RMS= 0.77400E-02 Markov E=    -121.212577490493     t=     3306.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.14704230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51831098    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85997192     iterations=    11 aa    -0.445196        -1.17420        -2.12778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93221153     iterations=     9 aa     -2.34529         1.41713        0.586114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01772002     iterations=    14 aa      1.58618        -1.06884         1.71450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76358219     iterations=     6 aa    -0.834249        -2.17083       -0.351423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15412742     iterations=    13 aa    -0.851571E-02    0.207521E-01     2.25544    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01772002     iterations=     6 aa    -0.169392        -1.58325        0.110282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15412742     iterations=    10 aa    -0.121528E-01    0.205931E-01     2.54290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01772002     iterations=    12 aa     -2.05428        0.537557         2.16055    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01772002     iterations=    10 aa     0.564032         1.45269       -0.305092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41100369     iterations=    14 aa    -0.342870        0.923891       -0.845386    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41100369     iterations=    16 aa    -0.637448        0.710321       -0.153094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59923359     iterations=    18 aa    -0.724993       -0.668519       -0.858607E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01772002     iterations=    27 aa      1.75047        0.541170        -1.66112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41100369     iterations=    11 aa     -1.02504        0.705765E-01     1.26300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97499449     iterations=     6 aa    -0.345691         1.59221        -1.74228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62112552     iterations=    13 aa    -0.540350       -0.903177        0.646645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01772002     iterations=    18 aa     0.731413         1.38994       -0.484544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47279438     iterations=    15 aa      1.95307        -2.18439         1.28349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59923359     iterations=    12 aa    -0.772557       -0.615866       -0.217744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41100369     iterations=    16 aa     -1.27450        -2.27616        -1.30659    
guidesymopt> BEST orientation guidesym value     -20.85997192     for aa    -0.4451961705        -1.174195604        -2.127777397     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1771659     RMS=    0.7739978759E-02
guidesymcheck> mean and sd:         0.4477394487        0.4379945564 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.4367496421        2.4367496421       -3.0995582198
guidesymcheck> mean and sd:         0.4037580091        0.3302085576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.5074732665        1.5352307492       -3.3879827419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54731 E=    -121.153781437041     steps=  112 RMS= 0.47138E-02 Markov E=    -121.177165877498     t=     3306.3
guidesymopt> initial guidesym value for identity orientation=    -20.05113367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56685441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50933948     iterations=    13 aa      1.38198        -1.64237       -0.991560E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15984014     iterations=     7 aa     -1.03919         1.40069         1.31158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87096027     iterations=    15 aa      1.45298        -1.03315       -0.463134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69060193     iterations=     8 aa      1.08796       -0.323329         2.86674    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87096027     iterations=    12 aa     0.564731        -1.91234        -1.37407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54408392     iterations=    10 aa     -2.27572        0.338654         1.01209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50933948     iterations=    19 aa     -1.13671       -0.199013         1.73662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69060193     iterations=    10 aa    -0.914257       -0.173759        -2.12236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50933948     iterations=    20 aa      2.17813       -0.446108        0.667422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50933948     iterations=    13 aa     -1.14015       -0.227087         1.77754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11868517     iterations=    14 aa      1.23878         1.07538         1.21556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50933948     iterations=     9 aa      2.32662        0.538513         1.10317    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56812431     iterations=    11 aa     -2.24467         1.79934         1.46358    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56685441     iterations=     7 aa     -2.25458        0.898198       -0.926054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50933948     iterations=    14 aa      2.03297         1.78869         1.47072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93798931     iterations=     9 aa     0.933121        -1.53682        0.746788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11868517     iterations=    10 aa      1.38270        0.756010        0.884963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50933948     iterations=    12 aa    -0.997729        -2.28068        -1.26114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11868517     iterations=     8 aa      1.26747         1.02118         1.15971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53811519     iterations=    12 aa      1.10852        0.238078E-01     1.86063    
guidesymopt> BEST orientation guidesym value     -20.56812431     for aa     -2.244667580         1.799342025         1.463577917     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1537814     RMS=    0.4713848077E-02
guidesymcheck> mean and sd:         0.4090381891        0.2737491425 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4424171752        0.3354076184 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7618947767        2.7885245082       -3.1984380216
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54732 E=    -121.235830977868     steps=   66 RMS= 0.64341E-02 Markov E=    -121.153781437041     t=     3306.4
guidesymopt> initial guidesym value for identity orientation=    -20.06416620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53733087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78399405     iterations=     9 aa      1.45998        0.159637         1.07280    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89249347     iterations=    10 aa      2.44042        -1.54136       -0.862047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13141424     iterations=    17 aa     -1.59466         2.71972       -0.770979E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40759660     iterations=     7 aa     -1.43482        -1.81082        0.231657    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53733087     iterations=    17 aa      2.07722         1.69967         1.29409    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53733087     iterations=    19 aa      2.31665       -0.145973        0.677567    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53733087     iterations=    14 aa      2.34621        0.433432E-01    0.757914    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69691420     iterations=     5 aa     0.687823       -0.719074       -0.103712    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40759660     iterations=     7 aa     0.253615        0.857003         1.13980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05110348     iterations=    14 aa    -0.358106        0.447392       -0.283467E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63461401     iterations=    10 aa    -0.257746        0.324588         2.00186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40759660     iterations=    11 aa     -2.30201         1.21508        -1.06935    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69691420     iterations=    12 aa     0.375804       -0.954430       -0.812941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40759660     iterations=    11 aa     0.487918        0.700211        0.539706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40759660     iterations=     8 aa     -1.29845        -1.92151        0.308541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26985615     iterations=    11 aa      1.16621       -0.373172         1.31519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90152472     iterations=    16 aa     -1.69241        0.698076         1.75428    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69691420     iterations=    10 aa     -2.31296       -0.442992         1.03245    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26985615     iterations=    16 aa     -1.84825        0.979644        0.706583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40759660     iterations=     7 aa     0.817151        0.267310       -0.674015    
guidesymopt> BEST orientation guidesym value     -20.69691420     for aa     -2.312956146       -0.4429919818         1.032450058     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2358310     RMS=    0.6434079006E-02
guidesymcheck> mean and sd:         0.4300654114        0.3376765539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7017400409        1.7017400409       -3.4991620348
guidesymcheck> mean and sd:         0.4321330684        0.3322237563 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5241887306        3.2259287715       -3.4991620348
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54733 E=    -120.566821931525     steps=  120 RMS= 0.58548E-02 Markov E=    -121.235830977868     t=     3306.5
guidesymopt> initial guidesym value for identity orientation=    -20.11239424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11397839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64490244     iterations=     8 aa    -0.302110       -0.939913        0.793767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06667912     iterations=     6 aa      1.10388        -1.18867         1.03139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09157562     iterations=     9 aa      1.52309         2.16991        0.318695    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92323758     iterations=    20 aa    -0.732998        -1.15846        -2.51402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09157562     iterations=    10 aa    -0.543427       -0.333018E-01   -0.851887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98777875     iterations=     9 aa    -0.186986         1.84570       -0.709000    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92323758     iterations=    12 aa      1.05385       -0.732310E-01     1.19164    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92323758     iterations=     7 aa     -2.30595       -0.378016        0.973596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00833206     iterations=     8 aa      1.10587       -0.832205       -0.214542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62038417     iterations=    24 aa      2.12927       -0.760343        0.324190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61822365     iterations=    19 aa      1.21562        0.963471        -3.11807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64490244     iterations=    10 aa     0.630853E-01     2.29917        0.783811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61996987     iterations=     8 aa    -0.595135         1.16137         2.32935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14112069     iterations=    12 aa     0.229674         2.15433         2.09605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61996987     iterations=    12 aa    -0.338231        -2.23183        0.764837    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92323758     iterations=    13 aa    -0.595638        -1.16921        -2.36037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55127149     iterations=    22 aa      1.40157        -1.11599         3.03388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98777875     iterations=    14 aa     -1.91714        0.337988         1.10522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14112069     iterations=    11 aa      1.16145        -1.32155        -1.26687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61996987     iterations=    17 aa      1.01593        0.207391       -0.988517    
guidesymopt> BEST orientation guidesym value     -20.92323758     for aa     -2.305946424       -0.3780156345        0.9735960518     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5668219     RMS=    0.5854772537E-02
guidesymcheck> mean and sd:         0.4140499006        0.3327826972 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.9033501873        1.9033501873       -3.7757660135
guidesymcheck> mean and sd:         0.4039815437        0.3225635717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8570558235        2.2953926706       -3.6877666030
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54734 E=    -119.687822435770     steps=   70 RMS= 0.61686E-02 Markov E=    -120.566821931525     t=     3306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54735 E=    -120.285654178709     steps=  105 RMS= 0.65854E-02 Markov E=    -120.566821931525     t=     3306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54736 E=    -120.571289931759     steps=   55 RMS= 0.69799E-02 Markov E=    -120.566821931525     t=     3306.7
guidesymopt> initial guidesym value for identity orientation=    -20.16938225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17203659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98910819     iterations=    10 aa     0.706332        0.597626         2.06654    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94875601     iterations=    14 aa     -2.25418        0.639394E-01    0.755800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90577926     iterations=     8 aa     0.970388       -0.685673       -0.763618    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94875601     iterations=    31 aa      1.08497        0.816818E-01     1.40777    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94875601     iterations=     8 aa     -2.29425       -0.417063        0.968624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93334176     iterations=     6 aa     -1.30200       -0.985495         1.52251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02127153     iterations=     5 aa      1.25152       -0.666911        0.779168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66255246     iterations=    13 aa     0.269754        -1.08544         1.78303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60363342     iterations=    14 aa      1.13971       -0.380749        -1.95100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11972243     iterations=     7 aa      1.42944       -0.871536       -0.853974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53589602     iterations=    15 aa     -2.39088       -0.441937       -0.768906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22812944     iterations=     7 aa    -0.499839       -0.432728         2.79137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59296875     iterations=    29 aa    -0.133730        0.992314        -1.50007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05687983     iterations=    13 aa      2.21781        0.293445        -2.12752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66255246     iterations=    10 aa     -1.09798        0.863317        -2.67818    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94875601     iterations=    16 aa      1.10894        0.389450         1.87302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59963923     iterations=    15 aa    -0.469247        0.800127       -0.574127    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94875601     iterations=    15 aa     -1.84588         1.11588        0.179084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06728824     iterations=    10 aa     0.577934        0.138886       -0.474039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05687983     iterations=    18 aa     -2.34803       -0.498927         2.26892    
guidesymopt> BEST orientation guidesym value     -20.94875601     for aa     -2.254178584        0.6393935177E-01    0.7557997266     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5712899     RMS=    0.6979946474E-02
guidesymcheck> mean and sd:         0.4095720779        0.3519497179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0237213493        2.0237213493       -3.7768218677
guidesymcheck> mean and sd:         0.4096969205        0.3692785078 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.3224617095        2.5319869011       -3.7165352497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54737 E=    -119.832010995388     steps=  144 RMS= 0.70781E-02 Markov E=    -120.571289931759     t=     3306.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54738 E=    -119.738713990598     steps=   75 RMS= 0.64999E-02 Markov E=    -120.571289931759     t=     3306.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54739 E=    -119.589370758751     steps=   77 RMS= 0.69023E-02 Markov E=    -120.571289931759     t=     3306.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54740 E=    -119.394431933188     steps=   93 RMS= 0.58874E-02 Markov E=    -120.571289931759     t=     3307.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54741 E=    -120.736853606090     steps=   77 RMS= 0.68834E-02 Markov E=    -120.571289931759     t=     3307.0
guidesymopt> initial guidesym value for identity orientation=    -19.93483457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95151598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80520117     iterations=     8 aa     -1.05512        -1.44589       -0.834141    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35018227     iterations=    17 aa     -1.75309         1.21578        0.475660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86724248     iterations=     7 aa     0.579732        -1.17797       -0.477049    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66338942     iterations=    12 aa      1.08386         1.53523        -2.52501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95151598     iterations=    11 aa     -2.86446         1.36753       -0.101667E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72709083     iterations=     8 aa     0.265046         1.92267         1.47658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99801710     iterations=     7 aa      2.07950         1.55075        0.184007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34680333     iterations=    15 aa    -0.739410        0.854051         2.49711    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66708852     iterations=    19 aa     -1.09576         1.14250        -2.87633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04272328     iterations=    12 aa    -0.330912         1.51953        0.921592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35018227     iterations=    14 aa     -2.24778        0.327736        0.990301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95151598     iterations=    15 aa     0.729665E-02    0.404890E-01    -2.21888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42530828     iterations=     7 aa     -1.06241       -0.463859         2.10415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04272328     iterations=    22 aa      2.45509       -0.473283         2.26030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83898188     iterations=     7 aa      1.96607        0.149764         1.30507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95309281     iterations=    24 aa    -0.682034E-01    0.509590        -1.31837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95151598     iterations=    17 aa     0.137735E-01    0.415414E-01    -2.50254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42076634     iterations=    10 aa      2.21670        -1.80133         1.59535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53023591     iterations=    10 aa     0.897832       -0.438578        0.567841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53023591     iterations=     9 aa    -0.422940        -1.14743        -2.09077    
guidesymopt> BEST orientation guidesym value     -20.66708852     for aa     -1.095759247         1.142503729        -2.876325082     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7368536     RMS=    0.6883378990E-02
guidesymcheck> mean and sd:         0.4044309634        0.3144152929 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7014937027        1.7014937027       -3.7308211462
guidesymcheck> mean and sd:         0.3827704933        0.2710726275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5037348592        1.8746105938       -3.4478889963
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54742 E=    -120.344565529783     steps=   87 RMS= 0.74019E-02 Markov E=    -120.736853606090     t=     3307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54743 E=    -119.944435042793     steps=  126 RMS= 0.55872E-02 Markov E=    -120.736853606090     t=     3307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54744 E=    -120.598875687915     steps=   68 RMS= 0.76623E-02 Markov E=    -120.736853606090     t=     3307.2
guidesymopt> initial guidesym value for identity orientation=    -19.86827951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71062348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84271627     iterations=    10 aa     -1.38628         1.82665        -1.63468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22797643     iterations=    10 aa    -0.684664         1.02698         2.57888    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80637668     iterations=     8 aa    -0.879018        -1.17937       -0.559066    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71062348     iterations=    14 aa    -0.444320       -0.852778        0.467744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84182015     iterations=    16 aa     -1.22144         1.29327        0.947490E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93553974     iterations=    16 aa    -0.753885E-01   -0.576768E-01    -2.39928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79797935     iterations=     8 aa     0.377696        -1.42001        0.283471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33154562     iterations=    13 aa    -0.589195        0.869601       -0.251929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31885712     iterations=     9 aa    -0.892815        0.950036         2.44200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79489595     iterations=    11 aa      2.76149        0.341844        0.561569    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71062348     iterations=    11 aa     0.877735         2.03215        0.365540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33154562     iterations=    20 aa    -0.748299        0.733564        0.110475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77818535     iterations=    13 aa     0.827136        -1.56469        -1.66692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33154562     iterations=    10 aa    -0.838441        -2.23079        -1.22255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95653296     iterations=     8 aa     0.416778        0.913909       -0.591297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46940918     iterations=    22 aa     0.673240       -0.692941       -0.297932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84182015     iterations=    11 aa      1.56212        0.154009         1.60376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33154562     iterations=    16 aa    -0.694504        0.783906       -0.171035E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77818535     iterations=     9 aa    -0.708720        -1.87599         1.75820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84182015     iterations=     8 aa     0.482645         1.92919        -1.30005    
guidesymopt> BEST orientation guidesym value     -20.71062348     for aa    -0.4443200836       -0.8527781711        0.4677440791     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5988757     RMS=    0.7662278383E-02
guidesymcheck> mean and sd:         0.4181139309        0.3222420717 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5668068314        1.5668068314       -3.6575778385
guidesymcheck> mean and sd:         0.4086375434        0.3273292871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9285125634        2.7888247049       -3.0302200318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54745 E=    -120.450803702455     steps=  222 RMS= 0.64199E-02 Markov E=    -120.598875687915     t=     3307.4
guidesymopt> initial guidesym value for identity orientation=    -19.69009755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39495072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83705101     iterations=     7 aa     0.669305        -1.62366       -0.448609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30481259     iterations=    27 aa     -1.66773         2.44912        -1.34072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79130201     iterations=    11 aa     0.398559E-02    0.138228       -0.376638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07632604     iterations=     7 aa     -1.52633         1.83436       -0.667928    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39361296     iterations=    16 aa    -0.790823       -0.525173       -0.224810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02879760     iterations=    22 aa     0.565944       -0.651528       -0.644184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35780001     iterations=    13 aa     -2.37818        0.573223        0.770359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98258035     iterations=    13 aa     0.546825         1.25693        -1.29480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30481259     iterations=    10 aa     0.780622E-01    -2.45349        0.857484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59486251     iterations=     8 aa      2.03951        0.352925        0.186948    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.39361296     iterations=    33 aa      1.79668         1.26354       -0.106721    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40175441     iterations=    21 aa      2.12263        0.663439       -0.309655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35780001     iterations=    12 aa     -1.80043        -2.68939         1.29728    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23404148     iterations=     9 aa    -0.795788        0.340511         1.26141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39495072     iterations=    11 aa    -0.504558        0.938657       -0.434365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65392900     iterations=     7 aa    -0.484994       -0.457423         2.25360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86836401     iterations=     8 aa     -2.22085       -0.210781        -1.74039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39495072     iterations=    12 aa     0.577659         1.18863        -2.09935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35780001     iterations=    17 aa     -1.05435         2.05441       -0.700517E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71110032     iterations=    10 aa     -1.13769       -0.969633        0.716099    
guidesymopt> BEST orientation guidesym value     -20.40175441     for aa      2.122632765        0.6634389935       -0.3096546685     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4508037     RMS=    0.6419867070E-02
guidesymcheck> mean and sd:         0.4608117388        0.3241699557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7549572239        1.7549572239       -3.3844737733
guidesymcheck> mean and sd:         0.4706889872        0.3432132444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8032031402        3.5581603641       -3.3844737733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54746 E=    -120.660124448072     steps=   93 RMS= 0.59267E-02 Markov E=    -120.450803702455     t=     3307.4
guidesymopt> initial guidesym value for identity orientation=    -19.66026927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24934802    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04889326     iterations=     5 aa     0.605457         1.86927         2.02623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21813162     iterations=     9 aa    -0.322925        -2.29921        0.758402    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.24934802     iterations=     9 aa    -0.661088        0.804541        0.934732E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84855727     iterations=    16 aa      1.89951         2.58682        0.154109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59061649     iterations=    10 aa    -0.423348       -0.454855         1.59651    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70262697     iterations=     9 aa     0.757850        -1.18296        0.662239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84855727     iterations=    19 aa     0.362500E-01    0.121475        -1.17281    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21813162     iterations=    18 aa      1.03549       -0.661533        -2.34662    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.30040556     iterations=    12 aa    -0.349667        -1.06263        -2.02330    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30040556     iterations=    20 aa     0.494497E-01     2.37228       -0.846807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67441744     iterations=    11 aa     -1.30452        -1.45363        -2.13302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74822494     iterations=    11 aa     -1.27195         1.08239        -1.63209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04889326     iterations=    13 aa     0.248356        -1.94999        -2.02764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84855727     iterations=     9 aa      1.52715        -2.61110        0.416605E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44388989     iterations=    13 aa     0.647482        -1.05190         2.48486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86613016     iterations=     9 aa     -1.94022         1.03424        -1.74067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96444884     iterations=    10 aa    -0.166888        -1.13975        0.759758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04889326     iterations=     8 aa    -0.507442        -2.08650         2.01029    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24934802     iterations=    15 aa      1.91817       -0.972458        0.552983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59061649     iterations=     8 aa    -0.380441E-01   -0.837136         2.93758    
guidesymopt> BEST orientation guidesym value     -20.44388989     for aa     0.6474824915        -1.051897769         2.484858490     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6601244     RMS=    0.5926685160E-02
guidesymcheck> mean and sd:         0.4310350984        0.3145529280 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4512096105        1.4512096105       -3.3854127043
guidesymcheck> mean and sd:         0.4094077133        0.2698733500 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54747 E=    -120.113502879542     steps=  124 RMS= 0.49527E-02 Markov E=    -120.660124448072     t=     3307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54748 E=    -120.339386990774     steps=  117 RMS= 0.69736E-02 Markov E=    -120.660124448072     t=     3307.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54749 E=    -119.092224076507     steps=   69 RMS= 0.69040E-02 Markov E=    -120.660124448072     t=     3307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54750 E=    -120.133158725792     steps=  110 RMS= 0.58272E-02 Markov E=    -120.660124448072     t=     3307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54751 E=    -120.629770256504     steps=  116 RMS= 0.67627E-02 Markov E=    -120.660124448072     t=     3307.8
guidesymopt> initial guidesym value for identity orientation=    -20.06324874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44737720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11053546     iterations=    14 aa    -0.195243       -0.880766E-01    -1.56249    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55752358     iterations=    15 aa     -1.09101        0.344490        -1.90149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94110426     iterations=     9 aa     0.771141       -0.524380        -1.58315    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55752358     iterations=    10 aa     -1.07773        0.171562        -1.63881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41445546     iterations=    10 aa     -2.10845       -0.125804         1.12775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95041353     iterations=     7 aa     0.606960        -1.77975        0.950226E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55752358     iterations=    13 aa      1.25697         1.79679        0.250172    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70273967     iterations=    14 aa     0.241894        -2.37896       -0.840702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55752358     iterations=    14 aa    -0.889839       -0.398775       -0.585892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76256724     iterations=    10 aa    -0.294817E-01    0.410477       -0.443409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49088561     iterations=     9 aa     0.554461        0.705180        0.447810    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70273967     iterations=    10 aa    -0.288899        -2.46872        -1.03150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44287118     iterations=     9 aa    -0.217427        0.888408         1.74395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44737720     iterations=    18 aa     0.952302         2.30365        -1.20433    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08456139     iterations=     5 aa     0.803988        -1.04230        -1.09032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93263074     iterations=    16 aa    -0.145626         1.96847         1.21881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08993235     iterations=    10 aa     -1.61961        0.624730         2.03940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55752358     iterations=    11 aa    -0.694538         2.37633         1.15746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17157986     iterations=     8 aa     0.869319         1.59053         1.19112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55752358     iterations=    18 aa     -1.09113        0.349037        -1.90810    
guidesymopt> BEST orientation guidesym value     -20.70273967     for aa     0.2418935871        -2.378958477       -0.8407016570     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6297703     RMS=    0.6762682193E-02
guidesymcheck> mean and sd:         0.4757747289        0.3555989822 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4505882786        0.3299180573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6650562286        2.3402755875       -3.0308830992
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54752 E=    -120.241425165213     steps=   65 RMS= 0.51018E-02 Markov E=    -120.629770256504     t=     3307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54753 E=    -120.629950605486     steps=   84 RMS= 0.63255E-02 Markov E=    -120.629770256504     t=     3307.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54754 E=    -120.468431938692     steps=   56 RMS= 0.63788E-02 Markov E=    -120.629950605486     t=     3308.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54755 E=    -119.175736523884     steps=  111 RMS= 0.66631E-02 Markov E=    -120.629950605486     t=     3308.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54756 E=    -119.857937147961     steps=  167 RMS= 0.62026E-02 Markov E=    -120.629950605486     t=     3308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54757 E=    -119.023706432233     steps=   71 RMS= 0.73135E-02 Markov E=    -120.629950605486     t=     3308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54758 E=    -120.480520647707     steps=  114 RMS= 0.75009E-02 Markov E=    -120.629950605486     t=     3308.2
guidesymopt> initial guidesym value for identity orientation=    -20.05619260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78604612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84654071     iterations=    14 aa     0.667930E-01    0.284026         2.04088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18183000     iterations=     9 aa      2.89571        0.812439       -0.245121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98161143     iterations=    13 aa    -0.182546         1.64544         2.28710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13734943     iterations=    12 aa     -2.13279       -0.840789       -0.899108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18183000     iterations=    11 aa     0.868514E-01   -0.208994         1.54058    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78604612     iterations=    12 aa    -0.956409       -0.958295         2.73926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44080466     iterations=    13 aa      2.15966        0.550071       -0.590539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37414363     iterations=    11 aa      2.13729        0.572623       -0.793946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37414363     iterations=    10 aa     -2.04984         1.71411         1.52073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17542288     iterations=    12 aa     -1.84597        0.299727         1.78213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41780446     iterations=    11 aa     0.366902E-02    0.863902         1.17883    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78604612     iterations=    11 aa    -0.994949        0.204959E-01     1.32286    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78604612     iterations=    16 aa    -0.934972        -1.02764         2.81416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23196718     iterations=    22 aa     -2.59468        -1.25621        -1.31408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44080466     iterations=    13 aa     0.228154         2.26695        0.776805    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78604612     iterations=     8 aa      1.63788         2.43893         1.43516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37414363     iterations=     9 aa     -1.00560       -0.413055       -0.999957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64641044     iterations=    17 aa      1.10202        0.171455         1.65149    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74875700     iterations=    11 aa     -2.31869        -1.02136        0.262229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64641044     iterations=    18 aa     -2.21073        -1.28826         1.30509    
guidesymopt> BEST orientation guidesym value     -20.78604612     for aa      2.029948710       -0.9564851555        0.3232771308     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4805206     RMS=    0.7500934669E-02
guidesymcheck> mean and sd:         0.4898951495        0.3819400619 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.6539559902        1.6539559902       -3.5879748741
      38        1.8810634359        1.8810634359       -3.1659938840
guidesymcheck> suggest replacing atom       38 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54759 E=     -119.5551263012 steps=   68 RMS= 0.60595E-02                               t=     3308.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54760 E=     -119.2236236442 steps=   77 RMS= 0.78238E-02                               t=     3308.3
guidesymcheck> mean and sd:         0.4722888849        0.3309446537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54761 E=    -120.162181421662     steps=  108 RMS= 0.79067E-02 Markov E=    -120.480520647707     t=     3308.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54762 E=    -120.435512647295     steps=   76 RMS= 0.79330E-02 Markov E=    -120.480520647707     t=     3308.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54763 E=    -120.178227377149     steps=   97 RMS= 0.35610E-02 Markov E=    -120.480520647707     t=     3308.5
guidesymopt> initial guidesym value for identity orientation=    -19.90329672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78893718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15748870     iterations=    15 aa      1.16436        -3.03452       -0.103066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98517105     iterations=    15 aa      1.11760        0.986448         1.96602    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89880481     iterations=    19 aa      1.67149        0.191770        0.116018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99651164     iterations=     8 aa    -0.576606       -0.523243        -2.84723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32768803     iterations=    16 aa     0.780866E-01    -1.09955        -1.66524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07304830     iterations=     9 aa     0.974904        -1.59558       -0.638754    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02539415     iterations=     7 aa    -0.553632        -2.21253         1.20080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35550657     iterations=    10 aa      2.35525       -0.160181        -1.18305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02539415     iterations=    10 aa     0.886911        -2.54190         1.66870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31270383     iterations=    18 aa    -0.101159E-01     1.02719         1.47958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09281709     iterations=    13 aa    -0.719413       -0.997203E-01    -1.02421    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78893718     iterations=    13 aa      1.43932        -1.69566       -0.226276    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87699129     iterations=    14 aa    -0.227895         1.70225        0.519206E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28696317     iterations=    18 aa     0.565449        0.884636        0.366984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99633616     iterations=    15 aa     0.892525         1.93182        -1.58331    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78893718     iterations=     7 aa    -0.740417E-01     1.03412        -1.54128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89029587     iterations=    11 aa      3.05288       -0.289132        0.207611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28696317     iterations=    10 aa     0.543496        -2.27609         1.13568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89880481     iterations=    18 aa      1.43207         1.01974        0.864766    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31270383     iterations=    14 aa      2.47277        -1.66607         1.45988    
guidesymopt> BEST orientation guidesym value     -20.78893718     for aa    -0.7404171600E-01     1.034115325        -1.541282045     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1782274     RMS=    0.3560960919E-02
guidesymcheck> mean and sd:         0.4357693021        0.3396669072 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6494506339        1.6494506339       -3.8191073219
guidesymcheck> mean and sd:         0.4418729228        0.3505402907 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6819476362        2.4255086941       -3.7441666590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54764 E=    -119.869604166027     steps=   83 RMS= 0.77205E-02 Markov E=    -120.178227377149     t=     3308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54765 E=    -119.456503395864     steps=   82 RMS= 0.61349E-02 Markov E=    -120.178227377149     t=     3308.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54766 E=    -119.733739150058     steps=  109 RMS= 0.56317E-02 Markov E=    -120.178227377149     t=     3308.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54767 E=    -118.945304815560     steps=  142 RMS= 0.67812E-02 Markov E=    -120.178227377149     t=     3308.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54768 E=    -119.729723264621     steps=   76 RMS= 0.72930E-02 Markov E=    -120.178227377149     t=     3308.8
guidesymopt> initial guidesym value for identity orientation=    -19.93567382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07038542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33668838     iterations=    14 aa      1.24859       -0.354313        -1.92319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02372424     iterations=    13 aa    -0.641466E-01    0.901429E-01    0.715852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07038542     iterations=    16 aa    -0.845325        0.404433        0.378510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86490686     iterations=    12 aa      1.27338        0.935255        0.588697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92243358     iterations=     6 aa    -0.633350        -2.20454       -0.168956E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91570283     iterations=     7 aa    -0.885361         1.33085        -1.53881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97042084     iterations=    12 aa      1.03517        -1.08163        0.959481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35246147     iterations=    10 aa      1.72647         1.34490       -0.879166E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92052256     iterations=     6 aa    -0.875019         1.77575        -2.27912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37935699     iterations=    14 aa     -2.27872        0.256144        0.722178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08409349     iterations=    14 aa     0.657751        0.217653E-01     1.85665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02059738     iterations=    11 aa    -0.582592        -1.75722       -0.770137E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08409349     iterations=    12 aa     0.692024        0.178788         2.27741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92243358     iterations=     5 aa    -0.593425        0.770742         1.71413    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02372424     iterations=     7 aa    -0.105500E-01    0.108255       -0.325770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88323502     iterations=     9 aa     -1.80970        0.509823        0.737434    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33668838     iterations=     8 aa      1.23003       -0.181439        -1.70128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98629051     iterations=    10 aa     0.496753        -1.96073        -1.54252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07420180     iterations=    15 aa      1.95160        -1.43701       -0.353611    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37935699     iterations=    18 aa     0.490267       -0.823504       -0.482091    
guidesymopt> BEST orientation guidesym value     -21.07038542     for aa      2.054679210       -0.8546567476        0.2834388420     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7297233     RMS=    0.7293013716E-02
guidesymcheck> mean and sd:         0.4031341709        0.3177498591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6784088811        1.6784088811       -3.7211115264
guidesymcheck> mean and sd:         0.4238990213        0.3424598290 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6762962635        2.4770500026       -3.7720239241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54769 E=    -119.578743122417     steps=   99 RMS= 0.79901E-02 Markov E=    -119.729723264621     t=     3308.9
guidesymopt> initial guidesym value for identity orientation=    -19.97841484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73279332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55304711     iterations=     8 aa      1.68837       -0.790091        0.969094E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17933230     iterations=     8 aa     -1.71936        0.566269        0.659327E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17933230     iterations=    20 aa     -1.82729       -0.471228        0.806114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68682155     iterations=    29 aa     -1.98051       -0.748266       -0.564956    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85237176     iterations=     9 aa     0.285439         1.08716        -2.13067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56648093     iterations=    10 aa    -0.184427        -1.78266       -0.183199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39245772     iterations=     8 aa      2.30596        -1.20142        -1.59455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39725716     iterations=     8 aa    -0.282805E-02   -0.278244        0.643888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76323648     iterations=    15 aa    -0.366301        -2.42163       -0.747950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12670410     iterations=     8 aa     0.514618         1.51309       -0.246780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39245772     iterations=    21 aa     0.839327        -1.11220         2.12097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30251433     iterations=     8 aa    -0.925091       -0.274132       -0.758420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73279332     iterations=    11 aa     0.751493        0.361161       -0.795058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44656977     iterations=    10 aa      1.29852         1.99511        -1.32668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39245772     iterations=    14 aa    -0.540387         2.12872        0.984996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11015330     iterations=     5 aa     0.116499        0.448767         2.54564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58493941     iterations=     8 aa      1.14221        0.565948         2.18750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76323648     iterations=    12 aa    -0.315780        0.768705       -0.441175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21740809     iterations=     7 aa     0.565829        -1.25855        0.678472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58493941     iterations=    15 aa    -0.225299        -1.15391        -1.80931    
guidesymopt> BEST orientation guidesym value     -20.85237176     for aa     0.2854386341         1.087158291        -2.130667313     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5787431     RMS=    0.7990129688E-02
guidesymcheck> mean and sd:         0.4437885602        0.3045690401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5667063013        1.5667063013       -2.3087686217
guidesymcheck> mean and sd:         0.4725719138        0.3379388806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6045431858        1.7169082166       -3.6514224218
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54770 E=    -119.937795423050     steps=  122 RMS= 0.61856E-02 Markov E=    -119.578743122417     t=     3309.0
guidesymopt> initial guidesym value for identity orientation=    -19.75888909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48735390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13481852     iterations=     9 aa     -1.98984         1.95328       -0.185054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79264092     iterations=     6 aa    -0.660066       -0.934943         1.43738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29153273     iterations=     7 aa     0.185674E-01    -1.01047         1.60602    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52786187     iterations=    19 aa      1.00620        -1.51480        0.845609    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64762494     iterations=    12 aa      1.95931        -1.19611        0.340435    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66997772     iterations=     9 aa      1.04474       -0.162528         1.05942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27524051     iterations=    10 aa     0.489174        0.939336        -1.27405    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66997772     iterations=     8 aa     -2.29332       -0.270102        0.953463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14476358     iterations=    10 aa      2.07048         1.31473       -0.162515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13481852     iterations=     6 aa     -1.95409         1.99173       -0.194372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64762494     iterations=    16 aa    -0.874858        0.271317         1.06879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61180473     iterations=    11 aa     -1.05011         2.04343       -0.466676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13481852     iterations=     7 aa    -0.547241E-01   -0.488525        -2.49755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02961200     iterations=    11 aa     -2.81795       -0.891833       -0.938643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16297018     iterations=    20 aa     0.909014        0.556702         2.94257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13481852     iterations=    13 aa     -1.43606        -2.70358        0.573473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42793272     iterations=    10 aa     -2.27397       -0.272833         1.30973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92746046     iterations=     7 aa      2.05516         1.64235       -0.674951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11707625     iterations=    15 aa    -0.510663         1.26437        -1.05614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32593745     iterations=    20 aa     -1.08408        0.322722        -1.64666    
guidesymopt> BEST orientation guidesym value     -20.66997772     for aa      1.044737355       -0.1625278688         1.059418003     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9377954     RMS=    0.6185572172E-02
guidesymcheck> mean and sd:         0.4869449917        0.3347988455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4986514036        0.3402916932 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54771 E=    -119.391712343056     steps=   93 RMS= 0.69643E-02 Markov E=    -119.937795423050     t=     3309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54772 E=    -119.449240524002     steps=   70 RMS= 0.67071E-02 Markov E=    -119.937795423050     t=     3309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54773 E=    -119.373375072962     steps=   98 RMS= 0.58001E-02 Markov E=    -119.937795423050     t=     3309.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54774 E=    -119.102814798174     steps=   94 RMS= 0.58433E-02 Markov E=    -119.937795423050     t=     3309.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54775 E=    -120.375998449316     steps=  102 RMS= 0.57836E-02 Markov E=    -119.937795423050     t=     3309.3
guidesymopt> initial guidesym value for identity orientation=    -20.03354976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35955503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48704760     iterations=     6 aa      2.33907        0.444771        0.858308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69021961     iterations=     7 aa      1.25479       -0.658499        -2.25605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37478399     iterations=    13 aa      1.27593         1.78006        0.388403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22146381     iterations=     7 aa     -2.44288         1.39859       -0.653623E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06613018     iterations=     8 aa    -0.729839         2.43419        -1.27588    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69021961     iterations=    12 aa     0.871578        0.655682       -0.292684    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69021961     iterations=    27 aa      1.22500       -0.101206        -1.58234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49858202     iterations=     8 aa     0.687115       -0.901532        0.421303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36979621     iterations=    13 aa     0.306784         1.38319       -0.362616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77196135     iterations=    15 aa     -1.25616         1.29682        -1.91517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37478399     iterations=     9 aa    -0.936375        0.993166        -2.53852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36979621     iterations=     9 aa     0.420195         1.36202       -0.496277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33779338     iterations=    12 aa      1.43427        0.662623        -1.46179    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29892385     iterations=     6 aa     -1.68927       -0.463207        0.283942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41726434     iterations=     9 aa     -1.27202        0.415587        -2.10203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45471535     iterations=     7 aa     0.863667        -1.00123        0.954366E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23813327     iterations=    12 aa     0.184363       -0.163991E-01    -1.57016    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69021961     iterations=    39 aa    -0.495212         1.24019         2.01272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40307639     iterations=    26 aa      1.71874         1.48049       -0.207811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41726434     iterations=    12 aa      1.04095        -1.09001         2.53308    
guidesymopt> BEST orientation guidesym value     -20.69021961     for aa      1.254788579       -0.6584986445        -2.256045315     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3759984     RMS=    0.5783646329E-02
guidesymcheck> mean and sd:         0.4752685740        0.3458280603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.7464828763        1.7464828763       -3.3269708107
guidesymcheck> mean and sd:         0.4867767202        0.3493274471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5968942677        1.8969997111       -3.3127162814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54776 E=    -119.302239006910     steps=  120 RMS= 0.69789E-02 Markov E=    -120.375998449316     t=     3309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54777 E=    -118.721524584513     steps=   80 RMS= 0.78579E-02 Markov E=    -120.375998449316     t=     3309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54778 E=    -119.168076120239     steps=  119 RMS= 0.72314E-02 Markov E=    -120.375998449316     t=     3309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54779 E=    -120.036376504513     steps=   60 RMS= 0.48646E-02 Markov E=    -120.375998449316     t=     3309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54780 E=    -120.292458767592     steps=   93 RMS= 0.72468E-02 Markov E=    -120.375998449316     t=     3309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54781 E=    -119.036085467557     steps=   82 RMS= 0.79666E-02 Markov E=    -120.375998449316     t=     3309.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54782 E=    -119.989203826115     steps=  109 RMS= 0.75807E-02 Markov E=    -120.375998449316     t=     3309.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54783 E=    -119.475001184121     steps=  181 RMS= 0.65403E-02 Markov E=    -120.375998449316     t=     3309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54784 E=    -119.477283510977     steps=   75 RMS= 0.77981E-02 Markov E=    -120.375998449316     t=     3309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54785 E=    -118.480216744658     steps=   94 RMS= 0.74073E-02 Markov E=    -120.375998449316     t=     3309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54786 E=    -118.511649343396     steps=  187 RMS= 0.68367E-02 Markov E=    -120.375998449316     t=     3310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54787 E=    -120.190360002597     steps=   51 RMS= 0.50363E-02 Markov E=    -120.375998449316     t=     3310.1
guidesymopt> initial guidesym value for identity orientation=    -19.92814831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47036396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20893963     iterations=     8 aa    -0.364399         1.99221        0.522997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99533575     iterations=     9 aa     0.589269        -1.52202       -0.118564    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47036396     iterations=     8 aa     0.483342        0.618587        0.426756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09006256     iterations=    13 aa    -0.690150         1.64049        0.483724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14501456     iterations=     7 aa      1.48076        0.938733        0.956726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25840339     iterations=    20 aa     0.202601         1.85001         2.19138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22645086     iterations=    12 aa     0.288913       -0.962065         1.75659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29275080     iterations=     9 aa    -0.900206         1.25848         1.06870    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48422769     iterations=    10 aa    -0.985646        0.224009E-01     1.14390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22645086     iterations=    11 aa     0.399793       -0.959727         1.94312    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64055407     iterations=     7 aa     -2.27385        -1.02687         1.03461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39433435     iterations=    12 aa     0.494181        0.869412        -1.95509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20893963     iterations=    10 aa     0.225659         1.97682        0.146148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26967444     iterations=     9 aa      1.31736       -0.280569        -2.88694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09006256     iterations=     9 aa      2.23580        0.472161        -1.88010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03978896     iterations=     8 aa    -0.866511         1.13392       -0.870829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14501456     iterations=    13 aa    -0.765095E-01     2.01345        -2.18975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48422769     iterations=    11 aa    -0.527396        0.783443       -0.622878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29275080     iterations=     9 aa     0.923887         1.22206       -0.982110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29326356     iterations=    15 aa     -2.17767       -0.250277         1.19003    
guidesymopt> BEST orientation guidesym value     -20.64055407     for aa     -2.273854330        -1.026871751         1.034609928     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1903600     RMS=    0.5036273584E-02
guidesymcheck> mean and sd:         0.4791268055        0.3671861221 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4380532529        0.3254090401 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.4228432264        2.2502828840       -3.5945114454
      37        1.6864902533        3.1600890427       -3.5955071382
guidesymcheck> suggest replacing atom       37 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54788 E=     -119.0126507848 steps=   67 RMS= 0.78452E-02                               t=     3310.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54789 E=     -119.1160673778 steps=   96 RMS= 0.76966E-02                               t=     3310.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54790 E=    -118.384514407417     steps=  134 RMS= 0.73433E-02 Markov E=    -120.190360002597     t=     3310.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54791 E=    -120.122347567718     steps=   71 RMS= 0.73959E-02 Markov E=    -120.190360002597     t=     3310.3
guidesymopt> initial guidesym value for identity orientation=    -20.06371920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71128127    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89485168     iterations=     9 aa     0.896373        0.613491       -0.352596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04701483     iterations=     9 aa     0.175465E-01   -0.598142       -0.612997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21615619     iterations=    12 aa     0.285758        0.731798       -0.706452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89953073     iterations=    10 aa     0.646699        -1.39747        -1.64115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32620869     iterations=     9 aa    -0.513578       -0.209537        0.118182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34737998     iterations=    15 aa     -2.28110         1.71241         1.32230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71128127     iterations=    14 aa      2.20567         1.31879         1.20191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21792005     iterations=    25 aa     0.129825        0.118456        0.591722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22100278     iterations=    12 aa      1.49351       -0.396544       -0.558027    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89485168     iterations=    17 aa    -0.405639        -2.10252        0.707823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16439518     iterations=    18 aa    -0.489159        -1.54113        -1.78706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34737998     iterations=     9 aa      1.69958         1.52226       -0.203566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37250606     iterations=     9 aa      2.17505       -0.268892         2.26884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12292531     iterations=     7 aa    -0.290713        -3.00243       -0.175468    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89485168     iterations=    13 aa     -1.92283         1.89057        -1.61612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81076518     iterations=     8 aa     -2.17644        -1.31269         1.12477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21792005     iterations=     9 aa     0.120135        0.130690        0.766897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69416042     iterations=    11 aa     -1.63064        -1.60270        0.121329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21792005     iterations=    12 aa     0.856766         3.13231       -0.213781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81076518     iterations=     8 aa     0.983037        0.204423         1.49469    
guidesymopt> BEST orientation guidesym value     -20.89485168     for aa     -1.922825742         1.890568357        -1.616121868     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1223476     RMS=    0.7395880440E-02
guidesymcheck> mean and sd:         0.4520228155        0.3637662000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6804777921        1.6804777921       -3.6943152940
guidesymcheck> mean and sd:         0.4254580824        0.3190019769 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54792 E=    -119.207049948373     steps=   83 RMS= 0.67587E-02 Markov E=    -120.122347567718     t=     3310.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54793 E=    -120.274125067649     steps=  130 RMS= 0.70993E-02 Markov E=    -120.122347567718     t=     3310.5
guidesymopt> initial guidesym value for identity orientation=    -20.10911494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37964883    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69575679     iterations=    10 aa     0.665567        0.924380        -2.26578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37964883     iterations=    17 aa     -1.11876        -3.00773        0.270864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37964883     iterations=    12 aa      3.20938       -0.742698       -0.165057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58089965     iterations=     7 aa     -1.66955         1.39230        0.110627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90890717     iterations=     7 aa     0.935947       -0.160035         2.21987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80055428     iterations=     6 aa     0.646860        0.242771        0.807089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39685176     iterations=     8 aa     0.767809        -1.02718        -2.85743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58089965     iterations=     6 aa    -0.343150        -1.11715        -1.95321    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69575679     iterations=    11 aa     0.710511        0.913675        -2.33045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91361386     iterations=    12 aa     0.739871        -1.30833       -0.386226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26325204     iterations=    12 aa     0.762721        -2.96802       -0.895585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90543939     iterations=    11 aa     0.998342E-01    -1.95307        0.799596E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37964883     iterations=     9 aa     0.219373        0.788047E-01     2.27135    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69575679     iterations=     9 aa     0.795861E-01    -2.32816       -0.602319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02288254     iterations=    13 aa     -1.52978        0.722601E-02   -0.815164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18074676     iterations=    11 aa     -2.21391         1.45668         1.29844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04728207     iterations=     7 aa     -1.55345        0.357930       -0.174594    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69575679     iterations=    11 aa      2.22443       -0.745920        0.662098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91361386     iterations=    13 aa     -1.17099         1.16362        0.523603E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91723971     iterations=     8 aa      1.63871        -1.31750         1.52780    
guidesymopt> BEST orientation guidesym value     -20.69575679     for aa      2.224431561       -0.7459199368        0.6620978927     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2741251     RMS=    0.7099309784E-02
guidesymcheck> mean and sd:         0.4764516860        0.3439902308 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532546907        0.3057601485 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54794 E=    -120.274725059695     steps=   55 RMS= 0.73858E-02 Markov E=    -120.274125067649     t=     3310.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54795 E=    -120.260656050890     steps=   67 RMS= 0.78039E-02 Markov E=    -120.274725059695     t=     3310.6
guidesymopt> initial guidesym value for identity orientation=    -20.11496707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32069155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66105702     iterations=     7 aa     0.563422         2.33077        -1.08085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32069155     iterations=     6 aa     0.516619E-01    0.227312         3.10137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31468991     iterations=     9 aa     0.220080        0.221373E-01     1.63529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06062256     iterations=     7 aa     0.353649        -2.12216       -0.530819E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64843906     iterations=    11 aa     -2.21716        0.155012       -0.919623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83728695     iterations=     9 aa    -0.730827        0.108818        0.105628    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66105702     iterations=    16 aa      1.01890         1.18648         2.91458    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32069155     iterations=    12 aa     -2.51291         1.63988       -0.816515E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73190888     iterations=     7 aa    -0.136706        0.905809       -0.829136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08350055     iterations=     9 aa    -0.414667         1.33549       -0.606312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25003129     iterations=    15 aa     0.576414        -1.81143        -2.02733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00478755     iterations=    12 aa     0.581406        0.114485E-01     1.60705    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73190888     iterations=    19 aa      2.18799       -0.825388        0.641900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42317438     iterations=    10 aa    -0.427700         1.05552         2.42386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00746564     iterations=     7 aa      1.01955         1.61556         1.87301    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73190888     iterations=    15 aa      1.01313        -2.01742       -0.138457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66105702     iterations=    17 aa     0.321313       -0.959638       -0.813700    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73190888     iterations=    13 aa     -1.13148        -2.24281        -1.04323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14652871     iterations=    12 aa     0.390367       -0.537180         2.19905    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73190888     iterations=    13 aa    -0.740672        0.522366        0.674657    
guidesymopt> BEST orientation guidesym value     -20.73190888     for aa      1.013129103        -2.017417558       -0.1384571719     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2606561     RMS=    0.7803945756E-02
guidesymcheck> mean and sd:         0.4505591575        0.3161461120 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4383930055        0.2879601925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54796 E=    -120.440211249206     steps=  106 RMS= 0.68638E-02 Markov E=    -120.260656050890     t=     3310.7
guidesymopt> initial guidesym value for identity orientation=    -20.03683925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36618098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27731090     iterations=    12 aa      1.45752       -0.419889       -0.553760    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46880644     iterations=    31 aa     -1.71746         2.08585         1.19929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27731090     iterations=     9 aa     -1.64596       -0.111667        0.630372E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78650276     iterations=    19 aa      2.10260       -0.988611        0.566549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09520592     iterations=    16 aa     -1.40455         1.31170         1.50681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46880644     iterations=    10 aa     0.136896       -0.937985         1.49551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21961144     iterations=    15 aa      2.40127        -2.31038        0.211115E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78335809     iterations=     9 aa     -2.00936         1.51022        -1.47167    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11136302     iterations=    11 aa     -1.66289        0.508647        0.748590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96175292     iterations=     9 aa     0.261448         1.53198       -0.396046    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78650276     iterations=    13 aa      2.52831        0.564073         1.14217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77008521     iterations=    14 aa     -2.25500        0.205977        0.685000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96175292     iterations=    10 aa    -0.786305         1.37324        0.693305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27731090     iterations=    13 aa     -1.01006         1.64832        -1.57931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77008521     iterations=    13 aa      1.08425        0.376588         1.89382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06036759     iterations=    11 aa    -0.432119        -1.07689       -0.236182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46880644     iterations=    12 aa      2.36515        0.438659       -0.731132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12547750     iterations=     7 aa     -2.77424       -0.433798       -0.303189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78335809     iterations=    11 aa     -1.01113        -1.82977        0.446100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46880644     iterations=     8 aa      2.28145        0.661057       -0.639118    
guidesymopt> BEST orientation guidesym value     -20.78650276     for aa      2.528310285        0.5640730048         1.142172526     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4402112     RMS=    0.6863779444E-02
guidesymcheck> mean and sd:         0.4187265093        0.2701141632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.2866509615        1.2866509615       -3.1572470750
guidesymcheck> mean and sd:         0.4210400058        0.2669789526 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54797 E=    -120.224975718966     steps=  117 RMS= 0.76605E-02 Markov E=    -120.440211249206     t=     3310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54798 E=    -119.541220171013     steps=   67 RMS= 0.78102E-02 Markov E=    -120.440211249206     t=     3310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54799 E=    -119.718466505404     steps=   78 RMS= 0.56189E-02 Markov E=    -120.440211249206     t=     3310.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54800 E=    -120.172407842048     steps=  114 RMS= 0.65410E-02 Markov E=    -120.440211249206     t=     3311.0
guidesymopt> initial guidesym value for identity orientation=    -20.20182280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65120235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83736699     iterations=    15 aa    -0.150188        0.907420        -1.06771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65120235     iterations=    12 aa      1.03172        0.420476       -0.146188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19663009     iterations=    18 aa    -0.290393E-01   -0.768659       -0.396930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68959221     iterations=     8 aa     0.991954       -0.111270         1.19764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68980265     iterations=     8 aa     -1.71924        -1.20670        0.110844E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68959221     iterations=    28 aa     0.305005       -0.920419       -0.905007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95168820     iterations=    10 aa     -1.24229        0.683860         1.76791    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83736699     iterations=    12 aa      1.68378        -1.52358        0.104717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21186050     iterations=     9 aa    -0.787558         2.59926        0.515298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20745104     iterations=    12 aa    -0.312160E-01    0.188192E-01     1.47413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21644303     iterations=    11 aa    -0.506577        -2.73767        0.278088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22572694     iterations=    14 aa     -1.02456        0.487717       -0.718711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48681006     iterations=     7 aa      2.20523        0.878364       -0.835462    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83736699     iterations=    10 aa     0.925574        0.909911        -2.77999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19663009     iterations=    12 aa    -0.616109       -0.633750        -1.78010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22572694     iterations=     9 aa     -1.00270       -0.593012         1.02721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65120235     iterations=    12 aa    -0.534392         1.46619         2.49082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30824777     iterations=    10 aa     0.762350E-01   -0.181506       -0.604350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17648834     iterations=    12 aa      1.75089       -0.119930       -0.782186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68959221     iterations=    12 aa    -0.914045         2.04734       -0.429414    
guidesymopt> BEST orientation guidesym value     -20.83736699     for aa     0.9255736453        0.9099113918        -2.779985934     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1724078     RMS=    0.6541049161E-02
guidesymcheck> mean and sd:         0.4578161612        0.2953412044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4097394807        1.4097394807       -3.8393288218
guidesymcheck> mean and sd:         0.4536774605        0.2926707038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3613192873        2.1664424762       -2.7786845750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54801 E=    -120.165924347883     steps=   77 RMS= 0.57404E-02 Markov E=    -120.172407842048     t=     3311.0
guidesymopt> initial guidesym value for identity orientation=    -20.14890066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93384640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33692526     iterations=    11 aa    -0.381880       -0.721012        -1.19287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57990027     iterations=    15 aa    -0.475517         2.26427        0.652541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29160478     iterations=    19 aa     -1.74089         2.66701       -0.574979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53164048     iterations=    10 aa     0.695657        -2.40334         1.55492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35424219     iterations=     8 aa     -2.19554        -1.94693        0.130093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21140836     iterations=     9 aa      1.71173        0.664013        -1.87737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21140836     iterations=    15 aa    -0.159782        -1.65186       -0.171868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57990027     iterations=    15 aa     0.450182       -0.923132         1.58466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35424219     iterations=    16 aa     0.220892        0.345413E-01   -0.323537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57990027     iterations=    12 aa    -0.828450       -0.503936        -1.14656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87255911     iterations=    14 aa    -0.416974         2.25504       -0.841053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21654421     iterations=    10 aa      1.14678        -1.44417        0.332584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73981526     iterations=    24 aa     0.319089E-01     1.18281         1.23955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73981526     iterations=    20 aa     -1.89650       -0.865023       -0.520288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21140836     iterations=    15 aa     0.185600         1.47742       -0.229110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29160478     iterations=    11 aa    -0.538299        -2.76009        0.269684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73981526     iterations=    13 aa     -2.16351         1.32361        -1.52825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91600511     iterations=     6 aa    -0.192245        0.623135        0.615782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87255911     iterations=    13 aa      1.07555        0.289615         1.62599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03159019     iterations=    15 aa     0.775009        -1.31284        0.501549    
guidesymopt> BEST orientation guidesym value     -20.93384640     for aa      2.370003245       -0.2476520918        0.7121778148     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1659243     RMS=    0.5740370000E-02
guidesymcheck> mean and sd:         0.4481938063        0.3122252798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477680826        0.3111162743 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54802 E=    -120.164822319240     steps=   82 RMS= 0.70800E-02 Markov E=    -120.165924347883     t=     3311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54803 E=    -119.643939307646     steps=   58 RMS= 0.70312E-02 Markov E=    -120.164822319240     t=     3311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54804 E=    -120.162419481694     steps=  118 RMS= 0.50165E-02 Markov E=    -120.164822319240     t=     3311.2
guidesymopt> initial guidesym value for identity orientation=    -20.03383639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02833691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20946101     iterations=    10 aa      1.90789        0.667930        0.558747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65873249     iterations=    30 aa     -2.08330       -0.101398        -1.03096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36609113     iterations=    10 aa     -1.15955         1.49120        -1.42083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13540198     iterations=     7 aa      1.91506       -0.131070         1.95440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66031771     iterations=    14 aa     0.477772       -0.902632         1.64050    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02833691     iterations=    11 aa    -0.701407        0.530593        0.307504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03736060     iterations=    14 aa      1.96870        -1.37289        0.991632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36258979     iterations=     8 aa    -0.582033       -0.110635        -1.74326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53094679     iterations=     9 aa     0.250310        0.169190E-01   -0.627213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73294614     iterations=    19 aa    -0.860054         1.10131         2.31743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66031771     iterations=    10 aa    -0.234924         2.28650        0.535245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57729444     iterations=    13 aa      2.55118       -0.316361E-02   -0.906423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53094679     iterations=    15 aa     -2.51595         1.60286       -0.300910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36258979     iterations=    10 aa     0.553902       -0.457570         2.65665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66031771     iterations=    22 aa      2.61985       -0.967418        -1.34698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65187583     iterations=    15 aa    -0.378000         1.04003       -0.471779    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15873355     iterations=     8 aa    -0.825287         1.34344        0.829480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13540198     iterations=    14 aa      2.02674        0.153059         2.13277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73294614     iterations=    20 aa     -2.33724        0.727092        -1.34070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73294614     iterations=    16 aa     -1.95467       -0.874663       -0.593964    
guidesymopt> BEST orientation guidesym value     -21.02833691     for aa     -2.286735541        -1.809199387        -1.359706737     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1624195     RMS=    0.5016505811E-02
guidesymcheck> mean and sd:         0.4285249246        0.3092324138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3596392433        1.3596392433       -3.2673928770
guidesymcheck> mean and sd:         0.4182642013        0.2929959557 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54805 E=    -120.150330464464     steps=  161 RMS= 0.76284E-02 Markov E=    -120.162419481694     t=     3311.4
guidesymopt> initial guidesym value for identity orientation=    -19.84949065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52663748    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66519918     iterations=    10 aa     0.609391       -0.848366       -0.345184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66519918     iterations=    17 aa     0.404111         2.30000        -1.11392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51035423     iterations=    26 aa    -0.393918         1.19450         2.10780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89461951     iterations=     9 aa     0.960155         1.54141        0.753632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52663748     iterations=     8 aa    -0.642666        0.523899        0.336564    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99800158     iterations=    11 aa     0.120951         1.68480        0.281290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16518142     iterations=    10 aa      1.71613       -0.383679       -0.222509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97794890     iterations=    15 aa     -2.12926         1.29359        0.719662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04940540     iterations=    10 aa      1.70040        0.582979         1.01985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08860461     iterations=    11 aa    -0.997834       -0.474375       -0.499712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97755683     iterations=     9 aa    -0.639959        0.413673        -1.57201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93180652     iterations=    10 aa     -1.03974        -1.81306       -0.618723    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51035423     iterations=    15 aa     0.945459        0.391263       -0.585842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52663748     iterations=    21 aa     0.858152        0.850981        -2.75456    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66519918     iterations=     8 aa     0.357925        -1.01422       -0.858209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51035423     iterations=    21 aa    -0.126114        -2.28150        0.904962    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52663748     iterations=    19 aa      1.02263        -2.09425       -0.256299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51456475     iterations=    18 aa     0.807304        -2.33372         1.17843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51035423     iterations=    14 aa      1.02755        0.210497       -0.931515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02472500     iterations=     8 aa     0.119047        -1.49384        -2.03436    
guidesymopt> BEST orientation guidesym value     -20.66519918     for aa     0.4041109829         2.299996868        -1.113919875     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1503305     RMS=    0.7628446367E-02
guidesymcheck> mean and sd:         0.4108397031        0.2890370486 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5753122494        1.5753122494       -2.8211908806
guidesymcheck> mean and sd:         0.4450529594        0.3687225006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1771685803        3.1204506881       -3.3856149263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54806 E=    -118.230177800179     steps=  140 RMS= 0.77399E-02 Markov E=    -120.150330464464     t=     3311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54807 E=    -119.545128747149     steps=   97 RMS= 0.66289E-02 Markov E=    -120.150330464464     t=     3311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54808 E=    -120.407749079141     steps=  151 RMS= 0.65596E-02 Markov E=    -120.150330464464     t=     3311.6
guidesymopt> initial guidesym value for identity orientation=    -19.80719268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25170128    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58923974     iterations=    11 aa     -1.65800         2.16054        -1.51575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39460618     iterations=    10 aa     -1.05563        0.380675        -2.49841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09607677     iterations=    12 aa     0.120843        -1.18016        -2.00279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25170128     iterations=    12 aa     0.690638        -1.93886       -0.336373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22890333     iterations=    11 aa     0.804470        0.716461       -0.579986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73306008     iterations=     8 aa     -2.06391        -1.71986        0.340491E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07226584     iterations=     9 aa    -0.130547       -0.826026         1.50922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93046573     iterations=     9 aa    -0.329939       -0.753055        -2.63536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56828142     iterations=    17 aa      2.35998       -0.170436        0.706597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97910107     iterations=     8 aa     -1.27152        -1.06106         1.31376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30840103     iterations=    10 aa    -0.851861         1.97257       -0.560675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86813179     iterations=     9 aa    -0.549567        -2.52223       -0.570484E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00251219     iterations=    12 aa     -1.57273         1.43118        0.688045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79533324     iterations=    13 aa      1.82741        0.938684         1.00820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06844366     iterations=    11 aa    -0.871462         1.49041        0.977619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56828142     iterations=     9 aa     0.214852E-01    -2.40594       -0.816227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09607677     iterations=     9 aa     -2.20028       -0.450349E-01    0.435341    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58923974     iterations=    11 aa    -0.740051         1.25017         2.59777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39460618     iterations=    11 aa    -0.976104        0.466827E-02    -1.88508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73376405     iterations=    17 aa     -2.20603        -1.69071        0.353421    
guidesymopt> BEST orientation guidesym value     -20.58923974     for aa    -0.7400511810         1.250168889         2.597768321     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4077491     RMS=    0.6559601839E-02
guidesymcheck> mean and sd:         0.4568497299        0.3894942970 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.7311124065        1.7311124065       -3.5646119205
      26        2.2674942890        2.2674942890       -3.4644281221
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54809 E=     -120.4073859749 steps=   59 RMS= 0.78660E-02                               t=     3311.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54810 E=     -120.4074977799 steps=   63 RMS= 0.79573E-02                               t=     3311.7
guidesymcheck> mean and sd:         0.4353005938        0.3309667461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9661663062        4.2336605953       -3.4705491241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54811 E=    -118.992161138569     steps=  132 RMS= 0.69372E-02 Markov E=    -120.407749079141     t=     3311.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54812 E=    -120.004833030374     steps=   65 RMS= 0.70125E-02 Markov E=    -120.407749079141     t=     3311.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54813 E=    -120.408122314626     steps=  108 RMS= 0.76574E-02 Markov E=    -120.407749079141     t=     3311.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54814 E=    -119.636334215391     steps=   87 RMS= 0.74739E-02 Markov E=    -120.408122314626     t=     3312.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54815 E=    -119.814775408991     steps=   81 RMS= 0.73148E-02 Markov E=    -120.408122314626     t=     3312.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54816 E=    -120.655045441263     steps=   56 RMS= 0.66951E-02 Markov E=    -120.408122314626     t=     3312.0
guidesymopt> initial guidesym value for identity orientation=    -19.85174263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11042802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15357405     iterations=    12 aa    -0.128410       -0.108195        -1.82056    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77981789     iterations=    11 aa      2.13725       -0.863933        0.395559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54311586     iterations=    14 aa      1.05945        0.110744        -1.09600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66899772     iterations=    13 aa      2.50352        0.112354       -0.919833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66899772     iterations=    11 aa      1.95997         1.27820       -0.435067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15357405     iterations=    15 aa     0.958441E-01   -0.122398         1.24339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30605731     iterations=    13 aa    -0.471129        -1.94151        0.185412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29541088     iterations=     9 aa      2.16030       -0.212513E-02    -2.04679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66899772     iterations=    10 aa     0.626836       -0.861458         2.21276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66899772     iterations=    17 aa      1.80152         1.46595       -0.330182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54311586     iterations=    18 aa     -1.27311        -1.72897        0.269230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17278371     iterations=     7 aa     -2.65203         1.23253       -0.613459    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77981789     iterations=    12 aa    -0.998734       -0.421277         2.14648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87786690     iterations=    12 aa      1.50773         1.60025         1.41664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66899772     iterations=     8 aa     0.469277       -0.891984         1.95188    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54311586     iterations=    15 aa     -2.27459        0.637437        -1.07968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23688234     iterations=    10 aa      1.15016         2.56767       -0.931766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29541088     iterations=    13 aa      1.07910         1.30122       -0.872253    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77981789     iterations=    16 aa      1.07416        -2.02945       -0.335395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23688234     iterations=    14 aa     -1.00494         2.31208       -0.387868    
guidesymopt> BEST orientation guidesym value     -20.77981789     for aa    -0.9987339012       -0.4212766066         2.146480390     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6550454     RMS=    0.6695071551E-02
guidesymcheck> mean and sd:         0.4524779550        0.2931278282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4640125045        0.3184209597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.5704483750        1.9111682832       -3.1663281224
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54817 E=    -120.398792230742     steps=  101 RMS= 0.68534E-02 Markov E=    -120.655045441263     t=     3312.1
guidesymopt> initial guidesym value for identity orientation=    -20.24217744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62036648    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09489120     iterations=    16 aa     -1.34294         2.27254         1.21277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51542773     iterations=    12 aa     0.387069        -1.37330         1.84420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68428718     iterations=    10 aa     0.740208       -0.699705        0.122649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06081067     iterations=     7 aa     -1.18789        -1.84939         1.02310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58682834     iterations=    14 aa     -1.04683        -2.10081        0.491839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70963737     iterations=    15 aa      2.22594        0.867677         1.18233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68428718     iterations=     7 aa      1.02132         2.23479        -1.26494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31818662     iterations=     8 aa    -0.871712        -1.25043         1.03560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13194301     iterations=    10 aa     -1.25018         1.27171        -1.16729    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09489120     iterations=    18 aa      2.40119       -0.144092E-01   -0.836432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68428718     iterations=    12 aa    -0.434236         2.14926       -0.636262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58682834     iterations=    10 aa     0.844958        0.195534       -0.744737    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09489120     iterations=    14 aa     0.833380       -0.971692         2.66577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62036648     iterations=     8 aa    -0.126351       -0.112112        -1.57620    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09489120     iterations=    14 aa    -0.994376        0.146336E-01    -1.53039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12377511     iterations=     9 aa    -0.429279E-01    -1.57337         2.04034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16500311     iterations=     8 aa      1.05016       -0.968106        0.726770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03661344     iterations=     5 aa      1.75620        -1.44632       -0.775588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17587179     iterations=    10 aa    -0.461411E-01    -2.15186        -1.97179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70963737     iterations=     9 aa     -1.14943       -0.404141         1.85925    
guidesymopt> BEST orientation guidesym value     -21.09489120     for aa     0.8333799640       -0.9716921151         2.665765614     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3987922     RMS=    0.6853389512E-02
guidesymcheck> mean and sd:         0.4063269564        0.3487537604 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5785670415        1.5785670415       -3.5867018973
guidesymcheck> mean and sd:         0.3866708604        0.3063803178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3270973140        1.5938295055       -3.2909816255
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54818 E=    -120.101947436689     steps=   76 RMS= 0.76746E-02 Markov E=    -120.398792230742     t=     3312.2
guidesymopt> initial guidesym value for identity orientation=    -20.48875064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31527614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36339861     iterations=     8 aa     -1.27438         1.14598        -1.68203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77596886     iterations=     8 aa     0.261605         1.07352        -2.49020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77043666     iterations=    16 aa     -2.26278         1.21905        -1.15442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44801806     iterations=     9 aa      1.46853        0.869905         1.13535    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31527614     iterations=    13 aa     -1.01335        0.451518E-01    -1.61632    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31527614     iterations=     9 aa    -0.957444         1.10012        -3.01099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44801806     iterations=     9 aa     0.215768        -1.95935        -1.85068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68908641     iterations=     8 aa     0.117133        0.948321E-01    -1.29641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77043666     iterations=    19 aa     -1.71377        -1.44365        0.318360E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93202733     iterations=    15 aa      2.03043         1.81330         1.32600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48353598     iterations=    12 aa     -2.22474         1.17413        0.199744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44801806     iterations=    15 aa     0.928640         1.76687         1.89411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80308976     iterations=    12 aa     -1.57435         1.37370        0.127125    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55517316     iterations=    10 aa     0.143390        -1.54911        0.184852    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31527614     iterations=     9 aa      2.30338        -1.37711        -1.26513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60015558     iterations=    10 aa     -1.13757        -2.28660        0.101563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55517316     iterations=     9 aa      1.90648        0.547775        -1.85865    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31527614     iterations=    21 aa     -1.04285        0.202193        -1.88189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48394843     iterations=    19 aa     0.946691        -1.96171       -0.984357    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31527614     iterations=     8 aa     -1.03414        0.765560        -2.65906    
guidesymopt> BEST orientation guidesym value     -21.31527614     for aa    -0.9574440663         1.100118127        -3.010986206     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1019474     RMS=    0.7674630543E-02
guidesymcheck> mean and sd:         0.4023990397        0.3303419577 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3831392953        0.2899251146 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54819 E=    -119.193975948474     steps=   81 RMS= 0.67762E-02 Markov E=    -120.101947436689     t=     3312.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54820 E=    -118.934279782688     steps=  104 RMS= 0.70822E-02 Markov E=    -120.101947436689     t=     3312.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54821 E=    -120.563337877261     steps=   98 RMS= 0.68913E-02 Markov E=    -120.101947436689     t=     3312.4
guidesymopt> initial guidesym value for identity orientation=    -20.40871707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80423361    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83283413     iterations=    15 aa      2.07124        -1.88597         1.52656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31529536     iterations=     9 aa     0.395682        0.714092         1.67384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75645278     iterations=    18 aa     -1.76017         1.87994         1.69733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44935575     iterations=     8 aa     0.483849        0.283664        0.456397E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46071143     iterations=    11 aa    -0.573634       -0.451298E-01   -0.993411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22584499     iterations=     9 aa    -0.367345        0.510687        -1.97515    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17166918     iterations=    11 aa    -0.544433       -0.726522        0.158903    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80423361     iterations=     7 aa     0.202573       -0.917149E-01     2.20598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06710642     iterations=     8 aa      1.12242        -1.67834         1.28002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80423361     iterations=    19 aa     0.315282        -3.30605       -0.167479E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22208803     iterations=     8 aa     0.519010        0.322499        -2.45892    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83283413     iterations=     8 aa     -2.30169        0.829229        -1.20578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20143916     iterations=    13 aa     -1.36493        0.240672         2.14743    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17166918     iterations=    11 aa      2.26048        0.522037       -0.652555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83283413     iterations=    26 aa      1.10843       -0.869555        -2.56196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69536760     iterations=    22 aa     0.838867       -0.567679        0.301443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90687857     iterations=    10 aa      1.73581        -1.43622        0.520535E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83283413     iterations=    17 aa      1.09828        0.673277E-02    -1.40882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83283413     iterations=    26 aa     0.241499         1.02050         1.01596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83283413     iterations=    16 aa     -2.06812       -0.715912       -0.517477    
guidesymopt> BEST orientation guidesym value     -21.17166918     for aa    -0.5444333243       -0.7265218444        0.1589026808     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5633379     RMS=    0.6891294239E-02
guidesymcheck> mean and sd:         0.4165290924        0.3600522748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6061054066        1.6061054066       -3.5275620632
guidesymcheck> mean and sd:         0.3855323371        0.3089725620 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5714718265        1.7481439516       -3.2314288478
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54822 E=    -120.563472904123     steps=   69 RMS= 0.72652E-02 Markov E=    -120.563337877261     t=     3312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54823 E=    -119.937290953424     steps=   76 RMS= 0.58848E-02 Markov E=    -120.563472904123     t=     3312.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54824 E=    -119.421523735917     steps=  144 RMS= 0.69350E-02 Markov E=    -120.563472904123     t=     3312.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54825 E=    -120.523366257242     steps=   91 RMS= 0.70992E-02 Markov E=    -120.563472904123     t=     3312.7
guidesymopt> initial guidesym value for identity orientation=    -20.19258932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57079960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32537667     iterations=    12 aa     0.285960        -2.68633       -0.806125E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13972803     iterations=     9 aa     -1.00295       -0.472500E-01    -1.48527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21460599     iterations=    14 aa     -1.42257        -1.85694        -1.13219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75776767     iterations=    10 aa    -0.387966        0.809760       -0.788972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79324850     iterations=     8 aa     0.962027       -0.478296        0.416161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53309661     iterations=     8 aa    -0.743283       -0.266141         1.51829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36401101     iterations=    15 aa     -2.59675         1.09206       -0.342558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42554421     iterations=    13 aa    -0.313657E-01    -2.74742        0.612728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69622182     iterations=    14 aa     0.701646        0.770680        0.107594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79324850     iterations=     7 aa     0.601201       -0.896388       -0.520160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33655159     iterations=    12 aa     -2.14301        -1.47755       -0.356259    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27498302     iterations=    17 aa      1.07807        0.278324        0.177313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57079960     iterations=    12 aa      3.10596        0.257931       -0.286145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79324850     iterations=     6 aa     -2.05062        0.537113        0.527547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28893481     iterations=     8 aa    -0.635938        -1.15108         2.14641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32537667     iterations=    15 aa      1.35181        -2.35024        0.170422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61487478     iterations=     8 aa      1.23698       -0.713376        0.886031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13845220     iterations=     9 aa     -1.17325        0.776428        0.319542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79324850     iterations=     7 aa     0.344775        -1.06538        -1.01825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79324850     iterations=    14 aa     0.994220       -0.420892        0.525949    
guidesymopt> BEST orientation guidesym value     -21.13972803     for aa     -1.002946490       -0.4725002716E-01    -1.485270363     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5233663     RMS=    0.7099216698E-02
guidesymcheck> mean and sd:         0.3948939317        0.2925995139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.2882969384        1.2882969384       -3.8965653767
guidesymcheck> mean and sd:         0.3764062860        0.2623756843 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54826 E=    -120.209117371321     steps=  137 RMS= 0.54899E-02 Markov E=    -120.523366257242     t=     3312.8
guidesymopt> initial guidesym value for identity orientation=    -20.25175239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43670946    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65259656     iterations=     7 aa      1.00202       -0.701869        -2.58616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43272989     iterations=    10 aa    -0.869264         3.00388       -0.228385    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68207369     iterations=    12 aa      1.15473        0.184912        -1.23987    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72943641     iterations=    15 aa      2.53981         1.29110        -1.68750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43272989     iterations=    12 aa      3.28173       -0.550447E-01    0.608306E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33825761     iterations=    10 aa     -1.49142         1.65556        -1.05503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10383114     iterations=    13 aa     -1.91591         1.83223        0.425677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43250759     iterations=     8 aa      2.25585       -0.718059        -1.60490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66013816     iterations=    21 aa    -0.599810        0.605079       -0.187013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61041604     iterations=     8 aa      1.03568        -1.12902        -2.51312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40939632     iterations=    12 aa     -2.07274       -0.448757         1.69332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43670946     iterations=    10 aa      2.90347       -0.818217        0.175760    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77560053     iterations=    15 aa      1.67381        -1.14637        0.255507    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81537315     iterations=    11 aa     0.953584        0.545178E-02     1.21483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47042789     iterations=     8 aa    -0.604726         1.16656        -1.93220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34541419     iterations=     8 aa     0.840595         1.37980        0.313676    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50559142     iterations=     9 aa     -2.05626        -1.68465        0.950826E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33825761     iterations=    11 aa     -2.02502       -0.277544        0.113436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77560053     iterations=    18 aa      1.09523        -1.70732       -0.250975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52110572     iterations=    21 aa      1.00942         1.63155         1.83274    
guidesymopt> BEST orientation guidesym value     -20.81537315     for aa     0.9535835574        0.5451779329E-02     1.214826786     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2091174     RMS=    0.5489872040E-02
guidesymcheck> mean and sd:         0.4888292978        0.3463841068 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4665036826        0.3469762596 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8190444089        2.7837433309       -3.3293903204
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54827 E=    -118.933675949117     steps=  134 RMS= 0.64230E-02 Markov E=    -120.209117371321     t=     3312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54828 E=    -120.109340303423     steps=   83 RMS= 0.62161E-02 Markov E=    -120.209117371321     t=     3312.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54829 E=    -119.593188858555     steps=   99 RMS= 0.50410E-02 Markov E=    -120.209117371321     t=     3313.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54830 E=    -120.044187531041     steps=  107 RMS= 0.70815E-02 Markov E=    -120.209117371321     t=     3313.1
guidesymopt> initial guidesym value for identity orientation=    -20.24238346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60387053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10205946     iterations=     9 aa    -0.775264        0.149003       -0.316776    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70030807     iterations=    13 aa     -1.62011         2.56392        -1.38954    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52721206     iterations=     9 aa     0.142462        -1.95055        -1.89101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35907732     iterations=    23 aa     -1.02016         1.23691        0.916890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64255608     iterations=    10 aa      2.36064        -1.77567         1.72234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38270328     iterations=     8 aa     -1.06415         2.51408        0.596131    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39933094     iterations=    11 aa     -1.73393         1.04615         1.97629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30759407     iterations=     8 aa    -0.665048        -1.81195        0.828831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14601524     iterations=     9 aa    -0.728722       -0.414273        0.559086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30759407     iterations=    14 aa    -0.220862         1.53799         1.82580    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98117497     iterations=     8 aa      1.45234         1.68677        0.619632E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60387053     iterations=    17 aa     -2.00023       -0.666218       -0.605451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17107022     iterations=    10 aa     -1.40037        -1.72735        0.964018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39933094     iterations=    10 aa    -0.394119        -1.52193        0.106772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52721206     iterations=     7 aa     -1.33069        0.911583       -0.584345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17107022     iterations=    11 aa      1.06783       -0.197697       -0.465081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49967990     iterations=    10 aa    -0.695437E-01   -0.907625       -0.723443    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98117497     iterations=    11 aa    -0.926636       -0.249890        -1.00052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62202556     iterations=     7 aa     -2.28422       -0.110030        0.763252    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48818848     iterations=    11 aa     0.888655        -1.04082        0.291115    
guidesymopt> BEST orientation guidesym value     -20.98117497     for aa    -0.9266362181       -0.2498899199        -1.000517444     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0441875     RMS=    0.7081517401E-02
guidesymcheck> mean and sd:         0.4310561945        0.3103134207 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4366602500        0.3115062872 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5520345449        2.4902099814       -2.8724965017
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54831 E=    -120.044405562640     steps=  138 RMS= 0.64775E-02 Markov E=    -120.044187531041     t=     3313.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54832 E=    -119.364950537153     steps=  130 RMS= 0.76209E-02 Markov E=    -120.044405562640     t=     3313.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54833 E=    -119.115161051859     steps=   87 RMS= 0.74650E-02 Markov E=    -120.044405562640     t=     3313.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54834 E=    -119.628806359040     steps=   64 RMS= 0.62087E-02 Markov E=    -120.044405562640     t=     3313.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54835 E=    -120.045441959939     steps=   58 RMS= 0.51809E-02 Markov E=    -120.044405562640     t=     3313.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54836 E=    -119.705893812518     steps=  100 RMS= 0.60175E-02 Markov E=    -120.045441959939     t=     3313.4
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54837 E=    -119.432686244533     steps=   86 RMS= 0.69951E-02 Markov E=    -120.045441959939     t=     3313.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54838 E=    -120.007882067486     steps=   99 RMS= 0.78124E-02 Markov E=    -120.045441959939     t=     3313.5
guidesymopt> initial guidesym value for identity orientation=    -20.29431130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79892068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42123516     iterations=    11 aa     0.963468         2.19547         1.41482    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03705213     iterations=    13 aa      2.08271        0.758530       -0.495434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62074772     iterations=    19 aa    -0.747463         1.16661         2.36935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38702909     iterations=     7 aa    -0.162646       -0.130870        -2.84928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18879211     iterations=     9 aa     0.473946        0.784127        -1.08953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43114016     iterations=     7 aa      1.57295        0.528580        0.501367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79892068     iterations=    11 aa    -0.391777E-01     1.18466        -1.29819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28109824     iterations=     9 aa     0.207995        0.360299        -1.04400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57290257     iterations=    10 aa     -1.68470       -0.947271        -1.68489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68316529     iterations=    15 aa    -0.324191        0.988218         1.97592    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03705213     iterations=     9 aa      1.91700         1.06068       -0.321483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28109824     iterations=    13 aa    -0.107066        0.387152        0.521207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79892068     iterations=    16 aa    -0.618068        0.905487       -0.291354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68316529     iterations=     8 aa     0.734707        0.470338       -0.471815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33361372     iterations=     9 aa     -2.14304       -0.946744         1.92735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69986341     iterations=    20 aa     0.289702       -0.989300        -1.13410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19426833     iterations=     9 aa     -1.39559         1.78577        -1.15780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18044178     iterations=    11 aa     -1.54426       -0.684321        0.288387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68316529     iterations=    11 aa     0.443548        -2.43232        0.913223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19426833     iterations=    17 aa     0.602395        -1.24281        -2.07824    
guidesymopt> BEST orientation guidesym value     -21.03705213     for aa      2.082713822        0.7585298223       -0.4954337440     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0078821     RMS=    0.7812406541E-02
guidesymcheck> mean and sd:         0.4220967774        0.3096906838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4443729622        0.3423770775 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54839 E=    -118.972018393281     steps=   72 RMS= 0.72661E-02 Markov E=    -120.007882067486     t=     3313.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54840 E=    -119.585941312117     steps=   92 RMS= 0.74676E-02 Markov E=    -120.007882067486     t=     3313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54841 E=    -120.009205848958     steps=   63 RMS= 0.69258E-02 Markov E=    -120.007882067486     t=     3313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54842 E=    -119.011406209733     steps=   69 RMS= 0.58807E-02 Markov E=    -120.009205848958     t=     3313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54843 E=    -119.489103531544     steps=   69 RMS= 0.70812E-02 Markov E=    -120.009205848958     t=     3313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54844 E=    -119.346312936569     steps=  122 RMS= 0.65807E-02 Markov E=    -120.009205848958     t=     3313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54845 E=    -118.849503302848     steps=  104 RMS= 0.76609E-02 Markov E=    -120.009205848958     t=     3313.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54846 E=    -119.529972954599     steps=   83 RMS= 0.73737E-02 Markov E=    -120.009205848958     t=     3314.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54847 E=    -119.631635749415     steps=   93 RMS= 0.68991E-02 Markov E=    -120.009205848958     t=     3314.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54848 E=    -119.777283529182     steps=   79 RMS= 0.68944E-02 Markov E=    -120.009205848958     t=     3314.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54849 E=    -119.072681250462     steps=  121 RMS= 0.62358E-02 Markov E=    -120.009205848958     t=     3314.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54850 E=    -119.309256541139     steps=   85 RMS= 0.65684E-02 Markov E=    -120.009205848958     t=     3314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54851 E=    -119.532459898150     steps=   90 RMS= 0.61696E-02 Markov E=    -120.009205848958     t=     3314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54852 E=    -119.975720305410     steps=   69 RMS= 0.73929E-02 Markov E=    -120.009205848958     t=     3314.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54853 E=    -119.872755225486     steps=   73 RMS= 0.78861E-02 Markov E=    -120.009205848958     t=     3314.3
guidesymopt> initial guidesym value for identity orientation=    -20.37328293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03838730    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10998693     iterations=     7 aa     -1.55558       -0.615478       -0.232505    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17533621     iterations=     7 aa      1.27447         1.71135        0.224285    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17533621     iterations=    14 aa      1.08182         1.85377        0.355183    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17533621     iterations=    12 aa     -1.15412        0.403780        -1.93409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55903197     iterations=    17 aa      2.00287         2.50254        0.207773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72060159     iterations=    15 aa     -2.63554       -0.161286         1.26989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80162772     iterations=     9 aa      2.86243        -1.27263         1.37529    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17533621     iterations=    20 aa     -1.15413        0.406649        -1.93790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55903197     iterations=    12 aa    -0.165754        0.414824E-01     1.85360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56516200     iterations=     7 aa     0.207074E-01     1.63296        -2.61014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33391132     iterations=    10 aa     -1.31753         2.24084       -0.150314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57246325     iterations=     9 aa      1.13471        -1.29756        -1.27277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40895538     iterations=    10 aa    -0.306536        0.161421       -0.893570    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68750739     iterations=     7 aa     0.340856       -0.429658E-01   -0.781156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40154296     iterations=    12 aa    -0.839554        0.233712E-01    0.244467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40154296     iterations=     9 aa    -0.803359        0.246155       -0.262558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80162772     iterations=     7 aa     0.487801        0.725735        0.305590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80162772     iterations=     9 aa     -2.41992        0.920625        -1.11319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40154296     iterations=    12 aa      2.20802       -0.672232       -0.141101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30363749     iterations=    11 aa    -0.538687       -0.501888        -1.77985    
guidesymopt> BEST orientation guidesym value     -21.17533621     for aa      1.081821244         1.853770305        0.3551831889     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8727552     RMS=    0.7886106021E-02
guidesymcheck> mean and sd:         0.4505996899        0.3626648298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7221297022        1.7221297022       -3.1686551347
guidesymcheck> mean and sd:         0.4382707476        0.3359057343 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54854 E=    -118.424867129093     steps=  139 RMS= 0.52475E-02 Markov E=    -119.872755225486     t=     3314.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54855 E=    -119.947334470420     steps=   97 RMS= 0.73941E-02 Markov E=    -119.872755225486     t=     3314.5
guidesymopt> initial guidesym value for identity orientation=    -20.42785314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30606732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30606732     iterations=    26 aa      1.11533         1.19602        -2.71427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50437468     iterations=    10 aa      1.14269       -0.106956        0.795022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63235703     iterations=    11 aa      2.13820       -0.579995       -0.605279E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74089913     iterations=    19 aa     -2.41445       -0.938114E-01   -0.848326    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30606732     iterations=    17 aa     -1.22086       -0.277625         1.70036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44419294     iterations=     7 aa     -1.10941         2.29018       -0.839328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30664355     iterations=    12 aa    -0.409300        0.372746         1.59190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33588436     iterations=     7 aa      1.32962        -1.87115         1.32948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55971571     iterations=    17 aa     0.375642        0.313198        0.108426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63235703     iterations=    23 aa    -0.826469       -0.641635         1.60089    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.30606732     iterations=     8 aa     -1.14957       -0.997480         2.50780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60911471     iterations=    12 aa     0.690587E-01    0.151487        -1.40077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59923584     iterations=    11 aa     0.593030       -0.768428        0.671150    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30606732     iterations=    16 aa    -0.838396        0.688354        0.848617E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.34535967     iterations=    19 aa     0.784759         2.03809        0.500555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30157045     iterations=     7 aa    -0.214404       -0.360580         2.47822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55971571     iterations=     7 aa     -1.92342         2.33510       -0.753596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59923584     iterations=    14 aa      2.52652         1.01613        -1.39613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59012567     iterations=    14 aa      1.55736       -0.800393E-02   -0.405798E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59012567     iterations=    14 aa      1.10234        -1.35387        -1.39504    
guidesymopt> BEST orientation guidesym value     -21.34535967     for aa     0.7847594121         2.038088049        0.5005552959     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9473345     RMS=    0.7394130911E-02
guidesymcheck> mean and sd:         0.4101923823        0.3660533470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7034729085        1.7034729085       -3.3221202757
guidesymcheck> mean and sd:         0.4059937375        0.3784484986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.2545404169        2.3196585338       -3.3747143823
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54856 E=    -118.703230954493     steps=  194 RMS= 0.67025E-02 Markov E=    -119.947334470420     t=     3314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54857 E=    -119.949283860154     steps=   73 RMS= 0.71119E-02 Markov E=    -119.947334470420     t=     3314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54858 E=    -119.852394555011     steps=  123 RMS= 0.69696E-02 Markov E=    -119.949283860154     t=     3314.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54859 E=    -120.022119432238     steps=  123 RMS= 0.70410E-02 Markov E=    -119.949283860154     t=     3314.8
guidesymopt> initial guidesym value for identity orientation=    -20.45533413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08347509    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47156479     iterations=    11 aa      3.07565        -1.20127       -0.284301    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08347509     iterations=    12 aa      2.22503       -0.973221        -1.33401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70471094     iterations=    17 aa     0.679985         1.10680        -1.51023    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21482381     iterations=    15 aa     0.446888E-01    -1.03481        -1.51112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68955519     iterations=    22 aa     -1.49184       -0.961442        0.873246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08347509     iterations=    13 aa     -1.94829         1.89417         1.60173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83353657     iterations=     8 aa     0.399160       -0.570802        -3.02221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08347509     iterations=    16 aa    -0.245240         2.25227         1.03970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97651215     iterations=    17 aa     0.331588       -0.173902        -1.33323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45483817     iterations=    10 aa     0.176829        -1.39575       -0.570671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97651215     iterations=     8 aa     -2.53938         1.29875       -0.307851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70471094     iterations=    20 aa     -1.29735        0.360271         1.71801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53004002     iterations=     8 aa     -2.03084        0.226464         1.06776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08347509     iterations=    15 aa    -0.995464       -0.439548       -0.669624    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32561431     iterations=     9 aa      1.81533        -1.21183        0.249298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65181976     iterations=     6 aa      1.89236         1.19462        0.871010    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32561431     iterations=    13 aa    -0.957826        0.311880        0.903892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93737513     iterations=     9 aa      1.01753       -0.599869        -2.46901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70471094     iterations=    11 aa    -0.313798        -2.00987       -0.599764    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32561431     iterations=    14 aa      2.35637        0.297595         1.00509    
guidesymopt> BEST orientation guidesym value     -21.32561431     for aa      2.356365889        0.2975946950         1.005093251     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0221194     RMS=    0.7040968539E-02
guidesymcheck> mean and sd:         0.4292927657        0.3641970708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7190382691        1.7190382691       -3.3146386511
guidesymcheck> mean and sd:         0.4468977930        0.3963879501 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8398445556        2.0062776062       -3.5261929548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54860 E=    -120.107269203272     steps=  131 RMS= 0.55941E-02 Markov E=    -120.022119432238     t=     3314.9
guidesymopt> initial guidesym value for identity orientation=    -20.58747798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59747386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56179441     iterations=    11 aa      1.60898       -0.822336         1.34226    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13765484     iterations=     9 aa     -1.09760        0.233153        0.907722    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64045309     iterations=     7 aa     -1.66679        0.375640       -0.405596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13765484     iterations=     8 aa      2.12223       -0.286089        0.703321    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56179441     iterations=    10 aa     0.541419         1.49149       -0.872692    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57871171     iterations=    14 aa     0.647255E-01     1.17822       -0.610205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05998995     iterations=     7 aa    -0.777009       -0.515189       -0.299847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41797255     iterations=    10 aa     -2.50126        0.780973       -0.437949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05998995     iterations=     7 aa     0.740389         2.14315        0.535267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94680521     iterations=    11 aa    -0.243652        0.915015         1.81203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40575815     iterations=     9 aa    -0.760717        0.671320         2.19975    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13765484     iterations=    12 aa     -1.06643        0.309014        0.777873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64045309     iterations=    13 aa     0.818051        -1.54056        -1.78362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63348404     iterations=     5 aa     -1.83867        0.753059        0.796710    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13765484     iterations=     9 aa    -0.967106        0.498913        0.429520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05998995     iterations=    19 aa     0.423312        -1.09214         2.17451    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13765484     iterations=    11 aa     -2.47944        -1.62627        -1.70799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81289487     iterations=    12 aa     0.282415       -0.874690       -0.778456    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13765484     iterations=     7 aa     0.534483E-01    -2.22634       -0.985490    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05998995     iterations=    11 aa    -0.501991       -0.792734        0.480016    
guidesymopt> BEST orientation guidesym value     -21.13765484     for aa     -2.479442078        -1.626268245        -1.707993556     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1072692     RMS=    0.5594052734E-02
guidesymcheck> mean and sd:         0.4459656113        0.3774726416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0892889824        2.0892889824       -3.0902423150
guidesymcheck> mean and sd:         0.4618721582        0.3602241587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54861 E=    -119.583999931509     steps=  104 RMS= 0.68814E-02 Markov E=    -120.107269203272     t=     3315.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54862 E=    -119.902952606792     steps=   80 RMS= 0.69964E-02 Markov E=    -120.107269203272     t=     3315.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54863 E=    -120.316898602407     steps=   86 RMS= 0.62813E-02 Markov E=    -120.107269203272     t=     3315.1
guidesymopt> initial guidesym value for identity orientation=    -20.51004717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04744164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61801622     iterations=     8 aa      2.12483        -2.21075       -0.173979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55487884     iterations=     9 aa      1.54312        -1.91552       -0.486714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04135932     iterations=    15 aa      1.95680         2.00050        -1.47757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50608298     iterations=     8 aa      3.07759       -0.284220E-01    0.611648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99039121     iterations=    12 aa      1.92504       -0.643987        0.514531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51469897     iterations=    14 aa    -0.111452        -2.64654        -1.28813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04048591     iterations=    16 aa     -1.65306        -1.67504       -0.378812E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04744164     iterations=     9 aa    -0.533183       -0.753181        0.353919    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04744164     iterations=    16 aa     0.341751         2.29699        0.702264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78273422     iterations=    14 aa     -1.84313        0.452687         1.78988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99039121     iterations=    14 aa      1.76223       -0.955070        0.293864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55517270     iterations=    13 aa      1.27576        -1.62031         2.19375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52270983     iterations=     7 aa    -0.249334       -0.129400        -1.97388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96933150     iterations=    11 aa     -1.08082       -0.176572         1.81072    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57084950     iterations=     9 aa      1.72941       -0.822641         1.90699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04048591     iterations=    11 aa     0.354111        0.715724        0.531613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57809963     iterations=     7 aa     -1.79694        -1.35229        -1.50508    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04744164     iterations=    18 aa    -0.198458E-02    -1.01760         1.48457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69194432     iterations=     5 aa     0.938668        -1.41706        -1.59377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04048591     iterations=    16 aa     -2.50874        0.481785E-01   -0.784237    
guidesymopt> BEST orientation guidesym value     -21.04744164     for aa    -0.5331825599       -0.7531814728        0.3539186969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3168986     RMS=    0.6281315230E-02
guidesymcheck> mean and sd:         0.4760410366        0.3410770038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5385066141        1.5385066141       -3.4039906354
guidesymcheck> mean and sd:         0.4878777911        0.3482018219 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5408008676        2.0626881806       -3.1572427901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54864 E=    -119.468634774460     steps=   99 RMS= 0.77656E-02 Markov E=    -120.316898602407     t=     3315.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54865 E=    -119.192557314186     steps=  143 RMS= 0.63423E-02 Markov E=    -120.316898602407     t=     3315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54866 E=    -119.539773602992     steps=   78 RMS= 0.67604E-02 Markov E=    -120.316898602407     t=     3315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54867 E=    -120.318751450845     steps=   63 RMS= 0.69494E-02 Markov E=    -120.316898602407     t=     3315.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54868 E=    -120.061983321136     steps=   93 RMS= 0.73214E-02 Markov E=    -120.318751450845     t=     3315.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54869 E=    -120.318783135803     steps=  126 RMS= 0.58722E-02 Markov E=    -120.318751450845     t=     3315.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54870 E=    -120.319030210152     steps=   51 RMS= 0.45421E-02 Markov E=    -120.318783135803     t=     3315.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54871 E=    -120.093332195019     steps=   84 RMS= 0.76167E-02 Markov E=    -120.319030210152     t=     3315.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54872 E=    -118.988447877107     steps=   99 RMS= 0.64077E-02 Markov E=    -120.319030210152     t=     3315.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54873 E=    -119.728697797230     steps=  191 RMS= 0.71441E-02 Markov E=    -120.319030210152     t=     3315.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54874 E=    -120.076717996750     steps=  124 RMS= 0.74124E-02 Markov E=    -120.319030210152     t=     3315.8
guidesymopt> initial guidesym value for identity orientation=    -20.27378061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00300937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72203201     iterations=    15 aa     -2.03200         1.02591        0.345638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46683826     iterations=     8 aa     -1.49100       -0.207215         2.24355    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00300937     iterations=    11 aa    -0.176711        0.853206         1.80070    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00300937     iterations=    12 aa     0.884481       -0.509638        -2.52595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47331553     iterations=    16 aa    -0.898831         1.71738        -1.55431    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17688607     iterations=    10 aa    -0.135506         2.32875        0.852983    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36340054     iterations=    12 aa      1.27467        -1.93362        0.557386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58257790     iterations=    12 aa     0.327217        -1.63742       -0.377976E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76672559     iterations=    11 aa     0.682566         1.08792        -2.41725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88896411     iterations=     9 aa     0.663144         2.92458         1.42282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90146553     iterations=     6 aa    -0.699464       -0.948408        0.133622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00300937     iterations=     8 aa     0.869335       -0.140340        -1.86076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35851639     iterations=    10 aa     -2.96719        0.629766        0.993965E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88896411     iterations=     9 aa      2.28752        0.120099        0.512863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59506811     iterations=    20 aa     0.199472         2.42995        -1.11819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00300937     iterations=    11 aa     0.708556        0.306066       -0.791402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00300937     iterations=    14 aa    -0.673676        0.825627         2.67847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88063937     iterations=     7 aa     0.761505        -1.90148       -0.624521    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73610822     iterations=    27 aa     0.517912       -0.603883       -0.134104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72203201     iterations=    16 aa     0.332274         2.42037       -0.921863    
guidesymopt> BEST orientation guidesym value     -21.17688607     for aa    -0.1355061190         2.328754017        0.8529826834     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0767180     RMS=    0.7412444150E-02
guidesymcheck> mean and sd:         0.4340535698        0.3687037505 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9842275379        1.9842275379       -3.7191717618
guidesymcheck> mean and sd:         0.4286510635        0.3448776527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8334004239        2.1160162049       -3.6249462238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54875 E=    -120.671569119501     steps=  103 RMS= 0.75644E-02 Markov E=    -120.076717996750     t=     3315.9
guidesymopt> initial guidesym value for identity orientation=    -20.19031811    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64983609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28469747     iterations=    17 aa     0.859610        0.488914        -2.05561    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89811019     iterations=     7 aa    -0.933056         2.20636       -0.325836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43273961     iterations=     5 aa     -1.89427        -1.02227        -1.76128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43273961     iterations=     6 aa      1.08904        -1.40295        0.651297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53855892     iterations=    13 aa     0.562595       -0.918610       -0.359647    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89811019     iterations=    12 aa     -2.53436       -0.722492        0.955860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53855892     iterations=    11 aa      1.01779       -0.421247        0.773438    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06946388     iterations=    15 aa     -2.98318        0.934198         1.50289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89811019     iterations=     7 aa    -0.497819         2.38023       -0.503640    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06946388     iterations=    20 aa     0.331661        -1.05474         1.77522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22154978     iterations=    13 aa     0.252931        0.614529E-01     2.11774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64983609     iterations=    14 aa     -2.40576       -0.450396       -0.596076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46784934     iterations=    10 aa    -0.230457        -1.97930        -1.46044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54478748     iterations=    13 aa      1.59934        -1.31008        0.237492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89811019     iterations=     8 aa     -1.77796         1.57186        0.100736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64983609     iterations=     8 aa     -2.48018       -0.152237       -0.702100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38668528     iterations=    10 aa      2.37222        -2.08039        0.365454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36837589     iterations=     8 aa     -1.51083        0.807604       -0.701796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89811019     iterations=    11 aa     -2.50830        0.617197E-01    0.733092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23603495     iterations=     6 aa      1.13250        -2.60620        0.450590    
guidesymopt> BEST orientation guidesym value     -21.06946388     for aa     0.3316607394        -1.054741169         1.775217361     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6715691     RMS=    0.7564355845E-02
guidesymcheck> mean and sd:         0.4257154624        0.3668046316 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.5571287597        1.5571287597       -3.2246893808
      26        1.7611970057        1.7611970057       -3.1631931652
guidesymcheck> suggest replacing atom       26 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54876 E=     -119.5191683293 steps=   67 RMS= 0.77222E-02                               t=     3316.0
guidesymcheck> suggest replacing atom       45 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54877 E=     -120.2689739317 steps=  115 RMS= 0.74243E-02                               t=     3316.1
guidesymcheck> mean and sd:         0.4356711189        0.3739657308 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8200341756        2.5811902245       -3.6946004849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54878 E=    -120.289305987515     steps=  111 RMS= 0.75638E-02 Markov E=    -120.671569119501     t=     3316.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54879 E=    -120.840391898513     steps=   82 RMS= 0.68176E-02 Markov E=    -120.671569119501     t=     3316.2
guidesymopt> initial guidesym value for identity orientation=    -20.08178970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73069246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56394236     iterations=    13 aa     -1.78820        -1.57254       -0.921251E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56394236     iterations=    13 aa     -2.53057        0.691625E-01   -0.759000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56394236     iterations=    11 aa     0.595319        -2.51749        0.863810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39853803     iterations=     8 aa      1.15536       -0.890564E-01     1.30405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34440310     iterations=    10 aa     -1.13934       -0.670706         2.37967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46710481     iterations=     8 aa     -1.31801        -2.30781         1.57045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20771086     iterations=    11 aa      1.01856         1.30549         1.93083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34440310     iterations=    17 aa      2.32981        0.235511        0.990742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30246629     iterations=     6 aa      2.27483       -0.203335         1.47421    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78022114     iterations=     7 aa    -0.918331         2.25855         1.06898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56394236     iterations=    14 aa     0.452384        0.615666        0.226518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12661813     iterations=    15 aa     -3.16983       -0.512407        0.516512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15136352     iterations=    16 aa     0.615510        -2.84499       -0.449710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53645671     iterations=    11 aa      1.83677         1.31291        0.330437E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46710481     iterations=    10 aa      1.11042        0.414939E-01    0.904558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08639045     iterations=    10 aa      2.88113        0.818397        0.389995E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28166607     iterations=    11 aa      2.27274        -1.38235        0.594154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46710481     iterations=     9 aa      1.10235        0.497825         1.58760    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82465360     iterations=    15 aa      2.03200        0.476950       -0.843950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56394236     iterations=    14 aa    -0.523557E-01    0.847839         1.54183    
guidesymopt> BEST orientation guidesym value     -20.82465360     for aa      2.032001420        0.4769500348       -0.8439501885     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8403919     RMS=    0.6817597904E-02
guidesymcheck> mean and sd:         0.4611267415        0.3837061699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7902115743        1.7902115743       -3.5383864629
guidesymcheck> mean and sd:         0.4474657973        0.3716373010 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9338461435        2.7984242409       -3.0571866911
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54880 E=    -120.697703906235     steps=   70 RMS= 0.72386E-02 Markov E=    -120.840391898513     t=     3316.2
guidesymopt> initial guidesym value for identity orientation=    -20.17250713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91062363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29988177     iterations=     8 aa     0.180761E-01    0.415375        -2.54097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25777014     iterations=    11 aa     0.627118        0.624930        -1.54616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47088718     iterations=     7 aa     0.331263         1.11569        -1.07112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74434439     iterations=     8 aa     0.987128        0.290857         2.00932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28605194     iterations=     8 aa     0.807395        0.432742        0.364108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58394191     iterations=    15 aa     0.486661         2.24267       -0.674268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67310748     iterations=    16 aa     -2.33425        0.959295        -1.22172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74434439     iterations=    13 aa    -0.745810       -0.947784        -2.64492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58394191     iterations=     9 aa    -0.171998       -0.970994        -1.07661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74434439     iterations=     7 aa     0.990655        0.383209         2.15783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58394191     iterations=     8 aa      1.02038       -0.287720         1.63030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74434439     iterations=    20 aa    -0.278432       -0.979242        -1.95539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28605194     iterations=     7 aa     -2.18837       -0.444670       -0.104466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67310748     iterations=    21 aa     -1.23279        -1.80874        0.186505    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91062363     iterations=     9 aa    -0.357693       -0.823235         1.10478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62204507     iterations=     8 aa      1.42999        0.433568        0.457531    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63326637     iterations=    11 aa      1.24063       -0.186961        -1.82240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37437681     iterations=    15 aa     0.480242       -0.396385        0.679389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44879241     iterations=     9 aa    -0.442158        0.415303         1.13510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67310748     iterations=    17 aa     -1.13539        0.972998         2.87215    
guidesymopt> BEST orientation guidesym value     -20.91062363     for aa    -0.3576931166       -0.8232345006         1.104776656     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6977039     RMS=    0.7238550465E-02
guidesymcheck> mean and sd:         0.4569168473        0.3112758884 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4892008160        0.3561223175 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54881 E=    -121.050482551474     steps=   73 RMS= 0.66256E-02 Markov E=    -120.697703906235     t=     3316.3
guidesymopt> initial guidesym value for identity orientation=    -20.04915475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87302905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11931763     iterations=     4 aa     0.210962         1.16566         2.84437    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87302905     iterations=    22 aa    -0.887136       -0.497598       -0.628248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69790413     iterations=     9 aa      1.02417       -0.103520        -1.63869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11405381     iterations=     8 aa    -0.345986        0.314126E-01    0.419581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40978418     iterations=    16 aa    -0.107513        -2.15273       -0.658609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33781653     iterations=     7 aa     -1.61125        0.787465         1.54372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27426796     iterations=     9 aa     -1.88153       -0.777108        -1.06223    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87302905     iterations=    14 aa     -1.37221         2.14224         1.33157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86970157     iterations=    14 aa    -0.907217        0.597222        -2.14179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68459667     iterations=    26 aa    -0.772961       -0.930671        -2.68399    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87302905     iterations=    10 aa    -0.366947       -0.949074        0.634609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18254990     iterations=    10 aa    -0.747947E-03    0.267512         2.23331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27426796     iterations=    10 aa     -1.94312       -0.679507        -1.13019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86970157     iterations=    13 aa    -0.850965       -0.237793       -0.572064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69795771     iterations=    14 aa     -1.10077       -0.535049         2.18477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18254990     iterations=     6 aa     -1.28881        -2.67191        0.198701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31816857     iterations=    29 aa     -2.36567         1.10057        0.549025    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40978418     iterations=    17 aa      2.41803        0.331058         1.33057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40063407     iterations=    14 aa     -2.26052        0.742638        0.844940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69790413     iterations=    10 aa     0.251734        0.911539        0.954455    
guidesymopt> BEST orientation guidesym value     -20.87302905     for aa     -1.140067362        0.7582513084E-01    -1.668192199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0504826     RMS=    0.6625577597E-02
guidesymcheck> mean and sd:         0.4469322394        0.2986302364 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4262665408        0.2870969911 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.3113695868        1.5867637350       -3.2133845230
      61        1.5191150627        1.9139939878       -3.7533060684
guidesymcheck> suggest replacing atom       61 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54882 E=     -119.3194603588 steps=   99 RMS= 0.54535E-02                               t=     3316.4
guidesymcheck> suggest replacing atom       29 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54883 E=     -121.0922613929 steps=   60 RMS= 0.72473E-02                               t=     3316.4
guidesymcheck> new minimum improves the energy from     -121.0504826     to     -121.0922614    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54884 E=    -120.945826985190     steps=   78 RMS= 0.76028E-02 Markov E=    -121.092261392887     t=     3316.5
guidesymopt> initial guidesym value for identity orientation=    -20.10331228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29270550    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61208303     iterations=    13 aa    -0.526811        -2.33225        0.495331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38975962     iterations=    11 aa     -1.65803        0.362910       -0.251948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61208303     iterations=     6 aa     0.956032       -0.545776        -2.52470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38975962     iterations=     8 aa     -1.48966       -0.976151        0.926755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38975962     iterations=     9 aa     -1.09764         1.52965        -1.30857    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13817079     iterations=    15 aa     -1.15254         1.09636        -2.71762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63828829     iterations=     7 aa     -1.74452        -1.26683       -0.182885    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13817079     iterations=     9 aa     -1.20282        0.126569        -1.64328    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13817079     iterations=    13 aa    -0.666993       -0.823914        0.136846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71312708     iterations=    13 aa    -0.735135       -0.882750        -2.64480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37367229     iterations=     9 aa      1.35507        0.776660        -2.60520    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13817079     iterations=    21 aa     -1.23237        0.384169        -1.98198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37367229     iterations=    17 aa     0.683169         1.07395        -1.81946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29270550     iterations=     7 aa     0.171898        0.129294        0.634581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37367229     iterations=    13 aa     0.276930         1.13022        -1.25283    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13817079     iterations=    17 aa     0.301832        -1.20343         1.78583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38975962     iterations=    18 aa    -0.163538         2.20724         2.47835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19707080     iterations=    12 aa    -0.201576       -0.230870        -2.68222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11881881     iterations=    14 aa      1.55891        -1.90777        0.592121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99461632     iterations=     7 aa    -0.487395E-01     1.77276         1.38230    
guidesymopt> BEST orientation guidesym value     -21.13817079     for aa     0.3018318019        -1.203434578         1.785830720     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9458270     RMS=    0.7602786105E-02
guidesymcheck> mean and sd:         0.3958209169        0.3372108888 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.4499976009        1.4499976009       -3.4234437262
      35        1.6259988021        1.6259988021       -3.4064115468
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54885 E=     -120.1219904911 steps=   75 RMS= 0.63679E-02                               t=     3316.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54886 E=     -120.9506799139 steps=   67 RMS= 0.69063E-02                               t=     3316.6
guidesymcheck> mean and sd:         0.4039328052        0.3580366074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8634703227        2.1370911270       -3.8037234148
guidesymcheck> new minimum improves the energy from     -120.9458270     to     -120.9506799    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54887 E=    -120.095282409838     steps=   69 RMS= 0.57920E-02 Markov E=    -120.950679913863     t=     3316.6
guidesymopt> initial guidesym value for identity orientation=    -20.11095763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70857959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53555652     iterations=    16 aa     0.444503        -2.33136         1.05438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46934659     iterations=    13 aa      1.08041       -0.229768        0.664544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17189639     iterations=     7 aa    -0.257714         1.31034        0.943924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17189639     iterations=    15 aa    -0.694152         1.24782         1.46555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40490928     iterations=    15 aa     0.199463       -0.152337        -2.05868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15566196     iterations=    10 aa      2.36100        -1.11394        0.970359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09334689     iterations=    13 aa     -1.18202         2.32259         2.19579    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05698549     iterations=     7 aa     -1.02636         2.18095         1.34149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53555652     iterations=    15 aa      1.14526       -0.404254        -2.03739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21337286     iterations=     6 aa     0.360292        0.959659         2.56372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53555652     iterations=     8 aa     -1.90218        -1.04721       -0.332087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46934659     iterations=    14 aa     -1.85811        -1.64727         1.43868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46934659     iterations=    29 aa      1.14916        0.565150         1.83499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21337286     iterations=    10 aa    -0.309468E-01    -1.06687        -2.70473    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05698549     iterations=    13 aa     -1.09338       -0.294571       -0.997647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03571998     iterations=    12 aa    -0.474138       -0.673827         2.75984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03344999     iterations=     7 aa     -2.15437        0.997227       -0.746805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09853838     iterations=    13 aa     -1.03637         1.07817        -1.91915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48946073     iterations=    10 aa      2.43564        -1.68074         1.25030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35885205     iterations=    15 aa    -0.624843        -1.94940        -1.75209    
guidesymopt> BEST orientation guidesym value     -21.05698549     for aa     -1.026356094         2.180950105         1.341494845     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9506799     RMS=    0.5791967081E-02
guidesymcheck> mean and sd:         0.4050940649        0.3617635387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8238077040        1.8238077040       -3.8037234148
guidesymcheck> mean and sd:         0.3973774437        0.3585121274 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      35        1.4840992171        2.1781622352       -3.4261424414
      50        1.4917000647        2.1040223138       -2.8660957506
      60        1.5123543664        1.7867460747       -3.4338052344
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54888 E=     -120.9538097371 steps=   68 RMS= 0.75963E-02                               t=     3316.7
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54889 E=     -120.2122540949 steps=   79 RMS= 0.67774E-02                               t=     3316.8
guidesymcheck> new minimum improves the energy from     -120.9506799     to     -120.9538097    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54890 E=    -120.150639276910     steps=   85 RMS= 0.71711E-02 Markov E=    -120.953809737138     t=     3316.8
guidesymopt> initial guidesym value for identity orientation=    -20.11378529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68284558    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20510907     iterations=     8 aa     0.178687       -0.145901        0.235383    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04511370     iterations=    16 aa    -0.923878       -0.581029       -0.460337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49478664     iterations=     9 aa     0.831346         1.04968        -2.55576    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68284558     iterations=    11 aa    -0.850119         2.21164       -0.366905    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04511370     iterations=     7 aa      1.27565        -1.07178         2.77376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49478664     iterations=    13 aa    -0.816865        -2.32761        -1.13630    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99875904     iterations=     8 aa     0.105262        -2.65774         1.22079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48378873     iterations=    11 aa    -0.457326        -2.35623        0.497543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68284558     iterations=     9 aa     -1.11376       -0.752422        -3.13548    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04511370     iterations=    23 aa     0.162173        -1.21086         1.57868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45203403     iterations=     9 aa     -2.04421        0.450750        0.451268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49478664     iterations=    10 aa     -1.74049        -2.06403        -1.39076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12259008     iterations=     7 aa    -0.932243E-02    0.263572        -1.09054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45203403     iterations=    15 aa     -1.44339         1.48754       -0.265351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04511370     iterations=    12 aa     0.226191         2.14769        0.782533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45203403     iterations=     7 aa     0.689828       -0.850337       -0.547310    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04511370     iterations=    15 aa     -1.23690        0.185898        -1.71593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49478664     iterations=    22 aa      2.21858         1.45886         1.35567    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04511370     iterations=     8 aa     -1.25138        0.305238        -1.86969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48378873     iterations=     9 aa      2.07458        -1.96520         1.20335    
guidesymopt> BEST orientation guidesym value     -21.04511370     for aa      1.275650748        -1.071776304         2.773763857     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9538097     RMS=    0.7171141836E-02
guidesymcheck> mean and sd:         0.4000557828        0.3649369066 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      50        1.5080281716        1.5080281716       -2.8746661484
      35        1.5105463175        1.5105463175       -3.4048941488
      60        1.5580899061        1.5580899061       -3.4462598401
guidesymcheck> suggest replacing atom       60 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54891 E=     -119.2422563577 steps=   85 RMS= 0.63778E-02                               t=     3316.9
guidesymcheck> suggest replacing atom       50 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54892 E=     -120.7682032475 steps=  115 RMS= 0.74428E-02                               t=     3317.0
guidesymcheck> mean and sd:         0.4082218831        0.3675132963 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.5168656631        2.5098248965       -3.1809663794
      61        1.8236677514        2.0937464894       -3.6686051575
guidesymcheck> suggest replacing atom       61 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54893 E=     -120.0309717006 steps=   99 RMS= 0.63240E-02                               t=     3317.0
guidesymcheck> suggest replacing atom       29 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54894 E=     -120.9483846215 steps=   57 RMS= 0.74295E-02                               t=     3317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54895 E=    -120.946717305510     steps=   83 RMS= 0.67918E-02 Markov E=    -120.953809737138     t=     3317.1
guidesymopt> initial guidesym value for identity orientation=    -20.10514624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74239790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14056878     iterations=    10 aa    -0.282473       -0.480725E-01     2.25861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40160528     iterations=    13 aa      1.58528         2.87889       -0.215145    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04340450     iterations=    18 aa    -0.547645       -0.929048        0.389355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48145053     iterations=     6 aa     -1.61229        -2.05517         1.56155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91415819     iterations=     9 aa     -1.01892        0.150459E-01    0.965506E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04340450     iterations=    18 aa    -0.973405         2.19677         1.30982    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40160528     iterations=    10 aa     -2.57684        -1.42176        0.430246E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50112835     iterations=     7 aa     -1.02926        0.152035         1.16060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05745441     iterations=     5 aa     -1.07066        -2.15249        0.840520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21752852     iterations=    24 aa     -2.67537         1.16729        0.111398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25162587     iterations=    12 aa     -2.03187        -1.71696         1.71391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50112835     iterations=     7 aa      1.26615        -1.76394       -0.192098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40290922     iterations=     9 aa     -1.12984        -1.53561         1.40779    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04340450     iterations=    20 aa     -2.82806         1.16711         1.70028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74239790     iterations=    12 aa     -2.33233        0.605897        0.549318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74239790     iterations=    14 aa    -0.390288       -0.918506        -2.15053    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04340450     iterations=     9 aa      2.26939       -0.308074        -1.11071    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04340450     iterations=    19 aa      1.29686         1.61600        0.886534E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40290922     iterations=    13 aa      1.40758       -0.439023       -0.436118    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04340450     iterations=     8 aa      2.26444       -0.247346        -1.08404    
guidesymopt> BEST orientation guidesym value     -21.04340450     for aa     -2.828061612         1.167107390         1.700282414     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9467173     RMS=    0.6791752829E-02
guidesymcheck> mean and sd:         0.4101907687        0.3630323105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8592341648        1.8592341648       -3.7984814055
guidesymcheck> mean and sd:         0.4008310042        0.3519934787 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      60        1.4774586352        1.7678982207       -3.4267135137
      50        1.4990620345        2.1042349033       -2.8269459115
      35        1.5055761693        2.1723154715       -3.3931288222
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54896 E=     -120.2122991476 steps=   83 RMS= 0.49281E-02                               t=     3317.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54897 E=     -120.9491288430 steps=   60 RMS= 0.76556E-02                               t=     3317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54898 E=    -121.039164976992     steps=  115 RMS= 0.72317E-02 Markov E=    -120.946717305510     t=     3317.3
guidesymopt> initial guidesym value for identity orientation=    -19.60293586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83047034    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83047034     iterations=     9 aa    -0.985083       -0.523510       -0.649326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99052153     iterations=     7 aa    -0.814895        -1.43505       -0.952076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99781446     iterations=    17 aa     -1.42890        -1.01685         1.96662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44659661     iterations=    12 aa    -0.195380        0.998250        -1.08364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86046864     iterations=    24 aa     -1.61310        -2.76818       -0.508686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08416482     iterations=    10 aa    -0.218319        -1.99843        0.836694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01584692     iterations=     7 aa     0.580668         1.64531         1.74653    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83047034     iterations=    12 aa    -0.558963       -0.946474        0.335425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44659661     iterations=     9 aa      2.28073         1.15220         1.26899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99520968     iterations=    10 aa     -2.10279       -0.364534        0.798501    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.83047034     iterations=    17 aa      2.25542       -0.241027        -1.12839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46244724     iterations=    12 aa      2.41762       -0.179881       -0.782605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65372007     iterations=    11 aa    -0.265112         1.01280        -2.45972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89528537     iterations=    12 aa     0.842155E-01    0.653226       -0.619585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01584692     iterations=     8 aa     -1.26950         1.41255        -1.39184    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83047034     iterations=     8 aa     0.571323         2.01443        0.547214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89528537     iterations=     8 aa     0.630296E-01    0.653503       -0.557798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86046864     iterations=    10 aa      1.93955         2.22338        0.431170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44659661     iterations=    18 aa      2.33794        0.822034         1.16842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01584692     iterations=    11 aa     -1.68017       -0.797278E-01   -0.108992    
guidesymopt> BEST orientation guidesym value     -20.83047034     for aa    -0.8481046798       -0.6970312009       -0.2920667582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0391650     RMS=    0.7231654962E-02
guidesymcheck> mean and sd:         0.4087050936        0.3338545416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5032736021        1.5032736021       -2.8016414521
guidesymcheck> mean and sd:         0.4214883152        0.3664559675 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5214794281        3.0247530302       -2.8016414521
      29        1.6172754220        2.2827527291       -3.3204796278
guidesymcheck> suggest replacing atom       29 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54899 E=     -119.6165553144 steps=   57 RMS= 0.72183E-02                               t=     3317.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54900 E=     -120.9269630166 steps=   65 RMS= 0.72648E-02                               t=     3317.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54901 E=    -120.263192896914     steps=   61 RMS= 0.72763E-02 Markov E=    -121.039164976992     t=     3317.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54902 E=    -120.541794463418     steps=   97 RMS= 0.78777E-02 Markov E=    -121.039164976992     t=     3317.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54903 E=    -120.952385220905     steps=   57 RMS= 0.78717E-02 Markov E=    -121.039164976992     t=     3317.5
guidesymopt> initial guidesym value for identity orientation=    -19.70554114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03853248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85440324     iterations=     6 aa      1.27812        0.977799         1.54311    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85440324     iterations=     9 aa      1.22106       -0.727304       -0.390568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07529881     iterations=    11 aa     0.473691        0.707265       -0.234501E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04161610     iterations=    10 aa     -1.20601         1.60978        -1.56436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07266252     iterations=    10 aa     -1.42847        0.319582E-01     2.03838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99817564     iterations=    16 aa     -1.71892       -0.804939        -1.48890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99170715     iterations=    10 aa     -1.14783         1.08443        -1.71796    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03853248     iterations=    16 aa    -0.482374        -1.01133        0.490308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08260626     iterations=     8 aa     0.942511       -0.640561        -1.92303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75177954     iterations=    12 aa    -0.548908        0.262908       -0.973403E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04161610     iterations=     9 aa     -1.01702        -1.56446         1.17812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91375265     iterations=     8 aa      1.03085        -2.93525       -0.280793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04161610     iterations=    12 aa     -1.60616        0.838720       -0.967915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70949684     iterations=     7 aa     0.680094E-01     1.47971        -2.74271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04161610     iterations=     8 aa    -0.968250         1.88857        -1.76547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08810841     iterations=    13 aa     -1.11329        0.699857        -1.80102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20221875     iterations=     7 aa     0.631958       -0.798197        0.496979E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08810841     iterations=    11 aa     -1.02354       -0.445940       -0.950400E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07266252     iterations=    14 aa     0.163705         1.18429       -0.895547    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03853248     iterations=    10 aa     -1.30291        0.385834        -1.99617    
guidesymopt> BEST orientation guidesym value     -21.03853248     for aa     -1.307643733        0.5092383084        -2.133366923     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9523852     RMS=    0.7871748825E-02
guidesymcheck> mean and sd:         0.3794439592        0.3100464391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3109223533        1.3109223533       -2.8840901243
guidesymcheck> mean and sd:         0.3796010480        0.3255084248 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6508519271        2.4354956971       -3.4428193236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54904 E=    -120.100684746708     steps=   74 RMS= 0.79779E-02 Markov E=    -120.952385220905     t=     3317.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54905 E=    -120.914811070223     steps=   83 RMS= 0.72105E-02 Markov E=    -120.952385220905     t=     3317.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54906 E=    -120.453430234451     steps=  111 RMS= 0.68710E-02 Markov E=    -120.952385220905     t=     3317.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54907 E=    -120.953289762413     steps=   51 RMS= 0.57312E-02 Markov E=    -120.952385220905     t=     3317.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54908 E=    -119.451452219654     steps=  137 RMS= 0.58635E-02 Markov E=    -120.953289762413     t=     3317.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54909 E=    -119.270168180806     steps=  103 RMS= 0.66365E-02 Markov E=    -120.953289762413     t=     3317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54910 E=    -120.343663000818     steps=   95 RMS= 0.61721E-02 Markov E=    -120.953289762413     t=     3317.9
guidesymopt> initial guidesym value for identity orientation=    -19.77688566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35199234    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88052568     iterations=    14 aa      2.29885       -0.238086        -1.14854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35199234     iterations=     7 aa    -0.876597        0.367199        0.662085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19962512     iterations=     9 aa     0.788131        0.585329        0.206030    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88052568     iterations=    12 aa     -1.27591        0.341026        -2.04054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05940882     iterations=     9 aa    -0.808765        -1.33807        -2.17645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91440693     iterations=    12 aa     0.701431        0.216415        0.680826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01741228     iterations=     7 aa    -0.793666        0.878490        0.748665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07905854     iterations=    18 aa    -0.301332        0.414000E-01    0.562138E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58123626     iterations=     9 aa    -0.459095        -1.74973        -1.08552    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88052568     iterations=     9 aa     -1.60950         1.96174         1.47022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05940882     iterations=    10 aa     0.714401       -0.977066       -0.199600    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88052568     iterations=    12 aa     -1.27383        0.321486        -2.01711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89809644     iterations=    15 aa     0.126852       -0.723002E-01    -1.40041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22240870     iterations=     7 aa    -0.129079       -0.975884        -1.50503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22240870     iterations=     9 aa     -2.30257        0.507326        0.698129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90017577     iterations=     7 aa    -0.383855        -1.61429        -2.39379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22240870     iterations=     8 aa     -1.77410         1.41064        0.233950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35199234     iterations=    10 aa      2.23506       -0.450180        0.604464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35420609     iterations=    11 aa    -0.507510        -2.35449        0.562065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14616332     iterations=    22 aa    -0.417224         1.14831         1.11215    
guidesymopt> BEST orientation guidesym value     -20.88052568     for aa      2.298845936       -0.2380857629        -1.148539356     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3436630     RMS=    0.6172070489E-02
guidesymcheck> mean and sd:         0.4263523932        0.3879966537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5932860819        1.5932860819       -3.0921372311
guidesymcheck> mean and sd:         0.4908174678        0.5730596475 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        2.2492557287        3.4025046630       -3.3214410080
      26        3.0975760089        4.6460801841       -3.2205602604
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54911 E=     -119.5990299317 steps=   44 RMS= 0.72269E-02                               t=     3318.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54912 E=     -120.0325264182 steps=   61 RMS= 0.64157E-02                               t=     3318.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54913 E=    -120.560602049009     steps=  136 RMS= 0.66024E-02 Markov E=    -120.343663000818     t=     3318.1
guidesymopt> initial guidesym value for identity orientation=    -20.26503274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32875682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52528000     iterations=     9 aa     -1.06502       -0.510737         2.42948    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42774435     iterations=     7 aa     -1.03081       -0.328848        -1.07404    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42774435     iterations=    17 aa     -1.24056        0.573064        -2.36241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25269549     iterations=    13 aa    -0.660883         1.43869        0.511771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67249425     iterations=    12 aa     -2.34437         1.39687        -1.10972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64220883     iterations=    13 aa     -1.50597         1.62374        0.367555E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26844390     iterations=    10 aa    -0.107525        0.383274E-01   -0.968159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67249425     iterations=    14 aa    -0.952846        0.839255         3.01427    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42774435     iterations=    11 aa      1.18572         1.75557        0.902271E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76143151     iterations=    12 aa      1.66654         2.14245        0.673997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43162715     iterations=     7 aa     -1.79943        0.626917        0.858093E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67249425     iterations=    15 aa     0.699253        0.397558       -0.495149    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42774435     iterations=     7 aa     0.959997         1.89740        0.239230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64220883     iterations=     7 aa     -2.09345        0.860247        0.508760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21941419     iterations=     6 aa      1.44600       -0.135480       -0.720612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25269549     iterations=    10 aa      1.32696        -1.09124         1.19275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08005016     iterations=     8 aa     0.256707        0.749452       -0.276330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67249425     iterations=     6 aa     0.810977        0.195276        -1.02456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64220883     iterations=     7 aa     0.717529       -0.593549        0.306109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67249425     iterations=     8 aa     0.892235       -0.700553        -2.67800    
guidesymopt> BEST orientation guidesym value     -21.42774435     for aa     0.9599966576         1.897395100        0.2392296258     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5606020     RMS=    0.6602415943E-02
guidesymcheck> mean and sd:         0.3724428927        0.3732364871 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.6588939180        1.6588939180       -3.6772022708
      35        1.7568655488        1.7568655488       -3.0734570660
guidesymcheck> suggest replacing atom       35 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54914 E=     -120.5613644232 steps=   65 RMS= 0.63737E-02                               t=     3318.2
guidesymcheck> suggest replacing atom       16 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54915 E=     -118.9902997929 steps=   65 RMS= 0.72140E-02                               t=     3318.2
guidesymcheck> mean and sd:         0.3925687034        0.4162777799 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.7594260928        2.8330845692       -3.3380988281
      35        1.8772666040        3.6341321529       -3.1045366034
guidesymcheck> suggest replacing atom       35 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54916 E=     -120.1606352048 steps=  107 RMS= 0.36005E-02                               t=     3318.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54917 E=     -120.5602237966 steps=   44 RMS= 0.74573E-02                               t=     3318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54918 E=    -119.878946204713     steps=   91 RMS= 0.59323E-02 Markov E=    -120.560602049009     t=     3318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54919 E=    -120.584138455351     steps=   82 RMS= 0.76213E-02 Markov E=    -120.560602049009     t=     3318.4
guidesymopt> initial guidesym value for identity orientation=    -20.19435283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28632377    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55202726     iterations=    14 aa     -2.40596       -0.416895         1.03635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52740206     iterations=    10 aa      2.20131       -0.721371        0.382334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40437828     iterations=    11 aa      1.23359        -1.23392       -0.261961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40437828     iterations=     9 aa     -1.14850        0.807502       -0.954581E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54717902     iterations=     9 aa     0.379934        -1.13986         1.72885    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.54717902     iterations=    14 aa      1.80407         1.14101       -0.434555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52740206     iterations=    11 aa    -0.934124       -0.573467E-01     1.39767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52740206     iterations=    13 aa    -0.418693        -2.49997        -1.00172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87957305     iterations=    21 aa     -2.23426       -0.834232       -0.411065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30106602     iterations=    10 aa      2.49212        0.563167         1.64996    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08190541     iterations=     7 aa     0.590623        0.529518         1.50065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42703227     iterations=    12 aa    -0.347386        -1.52386       -0.581932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18825841     iterations=    12 aa     0.256004       -0.364749E-01   -0.637712    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.54717902     iterations=    12 aa    -0.157383         2.21729        0.830166    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.54717902     iterations=     9 aa     -2.27911         1.56382         1.57666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25071266     iterations=     6 aa     0.585872        -1.14063        0.297788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55013020     iterations=    12 aa     0.626751       -0.611228        0.156621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13726549     iterations=     8 aa    -0.726069        0.296442         2.14436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32999429     iterations=    14 aa     -1.96148       -0.716087E-01    0.582507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44512456     iterations=    19 aa     -2.13529       -0.495528E-01   -0.606205    
guidesymopt> BEST orientation guidesym value     -21.54717902     for aa     0.3799344582        -1.139860148         1.728850840     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5841385     RMS=    0.7621348272E-02
guidesymcheck> mean and sd:         0.3770391334        0.3966221321 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.7288309811        1.7288309811       -3.4893808160
      63        1.8020646648        1.8020646648       -3.5490954074
guidesymcheck> suggest replacing atom       63 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54920 E=     -121.2260332263 steps=  149 RMS= 0.56692E-02                               t=     3318.5
guidesymcheck> suggest replacing atom        5 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54921 E=     -120.2562638403 steps=  103 RMS= 0.70284E-02                               t=     3318.6
guidesymcheck> mean and sd:         0.3378730043        0.3001422790 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.5841385     to     -121.2260332    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54922 E=    -120.873919957771     steps=   70 RMS= 0.77168E-02 Markov E=    -121.226033226325     t=     3318.6
guidesymopt> initial guidesym value for identity orientation=    -20.25038437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36798821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30968413     iterations=    15 aa     -1.66109       -0.250835        0.478038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32957400     iterations=    14 aa     -2.03899         2.12179       -0.264172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77083631     iterations=     8 aa    -0.409139        0.703351       -0.588040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02630709     iterations=    15 aa     0.538093        0.608850        0.999396E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30968413     iterations=    13 aa    -0.932536        -1.83444         1.79939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32957400     iterations=    10 aa      1.62637        -2.82591        0.358050    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36798821     iterations=    14 aa    -0.596476       -0.867354        0.136209    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77083631     iterations=    22 aa    -0.844476        0.103711         1.15202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02630709     iterations=    16 aa    -0.733654        -2.25952        0.456008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25936313     iterations=    10 aa      2.21766         1.13321       -0.207669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02630709     iterations=     9 aa     0.860512        0.124517        -1.22435    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36798821     iterations=    25 aa      1.80057        -2.32230        -1.65914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43829894     iterations=     9 aa    -0.330162         1.49496        0.274295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38355477     iterations=    12 aa     -3.06501        0.430753        0.146878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36309631     iterations=    13 aa      2.08758        0.427590        0.520623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26016183     iterations=    10 aa    -0.611584         2.67647        0.106315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77083631     iterations=    15 aa    -0.302327        0.772395       -0.877945    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36798821     iterations=    14 aa     0.888390         1.90637        0.291937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43713803     iterations=     7 aa     -1.72786        -1.39395         1.42694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02630709     iterations=     9 aa     -1.59656        -1.69634        0.216232E-01
guidesymopt> BEST orientation guidesym value     -21.36798821     for aa    -0.5964761185       -0.8673535432        0.1362085662     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2260332     RMS=    0.7716765788E-02
guidesymcheck> mean and sd:         0.3733110223        0.3590298324 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.4953717868        1.4953717868       -3.6505121554
      29        2.0332293607        2.0332293607       -3.7441026628
guidesymcheck> suggest replacing atom       29 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54923 E=     -120.5788742700 steps=   74 RMS= 0.69175E-02                               t=     3318.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54924 E=     -120.4272315222 steps=   74 RMS= 0.70666E-02                               t=     3318.7
guidesymcheck> mean and sd:         0.3642478781        0.3161410524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4063596007        1.6721571516       -3.2882854742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54925 E=    -120.420900168911     steps=   76 RMS= 0.69900E-02 Markov E=    -121.226033226325     t=     3318.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54926 E=    -119.480449700262     steps=  102 RMS= 0.64193E-02 Markov E=    -121.226033226325     t=     3318.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54927 E=    -121.225576131438     steps=   59 RMS= 0.78246E-02 Markov E=    -121.226033226325     t=     3318.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54928 E=    -120.249381877957     steps=   86 RMS= 0.63588E-02 Markov E=    -121.225576131438     t=     3318.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54929 E=    -120.550244864838     steps=   76 RMS= 0.68906E-02 Markov E=    -121.225576131438     t=     3318.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54930 E=    -120.019850562857     steps=  153 RMS= 0.74393E-02 Markov E=    -121.225576131438     t=     3319.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54931 E=    -120.944233046314     steps=  116 RMS= 0.46917E-02 Markov E=    -121.225576131438     t=     3319.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54932 E=    -120.276906891655     steps=  103 RMS= 0.41314E-02 Markov E=    -121.225576131438     t=     3319.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54933 E=    -121.225223284072     steps=   61 RMS= 0.77320E-02 Markov E=    -121.225576131438     t=     3319.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54934 E=    -120.446093278881     steps=   74 RMS= 0.64890E-02 Markov E=    -121.225223284072     t=     3319.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54935 E=    -119.907906413705     steps=  149 RMS= 0.73368E-02 Markov E=    -121.225223284072     t=     3319.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54936 E=    -120.262604557075     steps=   85 RMS= 0.64488E-02 Markov E=    -121.225223284072     t=     3319.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54937 E=    -120.562329021729     steps=  101 RMS= 0.79513E-02 Markov E=    -121.225223284072     t=     3319.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54938 E=    -121.054373084419     steps=   89 RMS= 0.66811E-02 Markov E=    -121.225223284072     t=     3319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54939 E=    -119.663543149567     steps=   92 RMS= 0.65661E-02 Markov E=    -121.225223284072     t=     3319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54940 E=    -121.224526004128     steps=   82 RMS= 0.69644E-02 Markov E=    -121.225223284072     t=     3319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54941 E=    -120.605470255991     steps=   82 RMS= 0.63704E-02 Markov E=    -121.224526004128     t=     3319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54942 E=    -120.832738613788     steps=   63 RMS= 0.72116E-02 Markov E=    -121.224526004128     t=     3319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54943 E=    -120.820861008860     steps=  124 RMS= 0.69185E-02 Markov E=    -121.224526004128     t=     3319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54944 E=    -120.573658859147     steps=   69 RMS= 0.79922E-02 Markov E=    -121.224526004128     t=     3319.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54945 E=    -121.223645598885     steps=   63 RMS= 0.61566E-02 Markov E=    -121.224526004128     t=     3319.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54946 E=    -121.223278782085     steps=   68 RMS= 0.71226E-02 Markov E=    -121.223645598885     t=     3319.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54947 E=    -121.298463266481     steps=   89 RMS= 0.67614E-02 Markov E=    -121.223278782085     t=     3319.9
guidesymopt> initial guidesym value for identity orientation=    -20.10252401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46361289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61761723     iterations=     6 aa     -1.28042       -0.772557         2.42282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02218183     iterations=    18 aa     0.755600        -1.23938        0.264433    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59745333     iterations=    13 aa     0.507958E-01     2.31991       -0.872171    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00284541     iterations=    17 aa     0.318544E-01     2.20267        0.792812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02218183     iterations=     7 aa    -0.722573         1.53442        0.809318E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14340220     iterations=    10 aa     0.334796         1.01567         2.58923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30628150     iterations=     8 aa    -0.837367        0.769321         1.96529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59745333     iterations=     9 aa     -2.24081        0.349658        0.713136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19958649     iterations=     7 aa    -0.144475       -0.903825E-01     1.32570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06631761     iterations=     8 aa     -1.28604         1.21788        0.960021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22217361     iterations=     8 aa     0.243389E-01    -2.06306       -0.400041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35113832     iterations=     7 aa     -1.01048       -0.201431         1.53893    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00284541     iterations=    13 aa     -2.52434         1.40710         1.63713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15392924     iterations=    13 aa    -0.193449        -1.16303         1.94259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30628150     iterations=    13 aa     0.333108E-01    0.948884        0.396957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28327495     iterations=    11 aa     -1.59665        0.797818         1.69587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04788593     iterations=    17 aa     -1.24682        -1.28507        -2.40726    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61761723     iterations=     8 aa     0.519588E-01     1.19355        -1.35200    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00284541     iterations=    15 aa     -3.15477        0.646736         1.63868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28354654     iterations=     9 aa     -1.60611        -2.32682       -0.972045    
guidesymopt> BEST orientation guidesym value     -21.00284541     for aa     -2.524336016         1.407104962         1.637128948     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2984633     RMS=    0.6761382443E-02
guidesymcheck> mean and sd:         0.4016630844        0.3227757874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4083369994        0.3896401578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.4537962352        3.5307630032       -3.4357919789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54948 E=    -119.402767766573     steps=   90 RMS= 0.62077E-02 Markov E=    -121.298463266481     t=     3320.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54949 E=    -120.754364567020     steps=  105 RMS= 0.67661E-02 Markov E=    -121.298463266481     t=     3320.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54950 E=    -120.102612374548     steps=   92 RMS= 0.74700E-02 Markov E=    -121.298463266481     t=     3320.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54951 E=    -121.450672987471     steps=   89 RMS= 0.76456E-02 Markov E=    -121.298463266481     t=     3320.1
guidesymopt> initial guidesym value for identity orientation=    -20.14618114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26855635    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69038399     iterations=     9 aa     0.673722         2.35519        -1.12231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14324519     iterations=    17 aa    -0.182458         2.21156         2.19688    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98613375     iterations=    31 aa     0.886351        0.153263        -1.33850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96476059     iterations=    19 aa     0.561539E-01    -1.18005         1.30373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60777969     iterations=    10 aa    -0.891194        0.263880        0.604572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26855635     iterations=    15 aa      2.76529        0.990353        0.211420    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98613375     iterations=     6 aa     0.997753       -0.646937        -2.68726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28555501     iterations=    13 aa     -2.34259        0.459567       -0.218947E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60777969     iterations=    15 aa    -0.798850        -1.13194         2.81739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14324519     iterations=    10 aa     -1.50984        0.536741       -0.685526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33593139     iterations=     7 aa     0.148895       -0.781833         1.93441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25388263     iterations=     9 aa     0.546483       -0.816153E-01    -1.14691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69038399     iterations=    15 aa      1.05922        0.472165E-03     1.42529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69038399     iterations=    17 aa     0.528183         2.36149        -1.07133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26855635     iterations=     8 aa      1.07322        -2.77979       -0.289429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15904307     iterations=     8 aa     0.738419        0.312815        -2.50214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26855635     iterations=    20 aa    -0.822140E-01   -0.393287         3.27389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96476059     iterations=    24 aa      2.17588        0.267840       -0.918324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35959832     iterations=     8 aa     -1.47247        -1.09740        -1.41901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25388263     iterations=     9 aa     -1.08483         2.87736       -0.818592    
guidesymopt> BEST orientation guidesym value     -20.98613375     for aa     0.9977526088       -0.6469371574        -2.687263538     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4506730     RMS=    0.7645598592E-02
guidesymcheck> mean and sd:         0.3975274201        0.2842140278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4637942598        1.4637942598       -3.3496617947
guidesymcheck> mean and sd:         0.4051888447        0.2968770579 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.4016859698        2.4815962153       -3.6723553221
      34        1.4280535785        1.5273759293       -3.3697738393
guidesymcheck> suggest replacing atom       34 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54952 E=     -120.7232245455 steps=   91 RMS= 0.42844E-02                               t=     3320.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      54953 E=     -120.6844758787 steps=   82 RMS= 0.49131E-02                               t=     3320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54954 E=    -119.816932600725     steps=  156 RMS= 0.72311E-02 Markov E=    -121.450672987471     t=     3320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54955 E=    -121.365973545043     steps=   80 RMS= 0.64470E-02 Markov E=    -121.450672987471     t=     3320.4
guidesymopt> initial guidesym value for identity orientation=    -20.07717107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03249069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29967145     iterations=     8 aa     -1.73105        0.284622       -0.296094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13822252     iterations=    16 aa     -2.81522         1.43643        0.179751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85825923     iterations=    13 aa    -0.762741         2.17603       -0.519906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54429873     iterations=     9 aa     -2.22066        0.829600       -0.141890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85825923     iterations=    14 aa    -0.831134         2.14333       -0.486389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50783443     iterations=    14 aa     0.843529        -1.07611        -1.04867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78225274     iterations=     8 aa     -1.00087        0.228430        -1.82611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34509799     iterations=    15 aa     0.289109E-01   -0.990195       -0.565722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71052584     iterations=    14 aa    -0.117374         1.01201        -1.48059    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03249069     iterations=     8 aa     -1.11143        -2.03549        0.191688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50783443     iterations=     8 aa     -1.49063         1.14572       -0.507720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55152529     iterations=     9 aa     0.436914        0.855122E-01    -1.55682    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03249069     iterations=    16 aa    -0.200107        -2.38299        0.599101    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03249069     iterations=    12 aa     0.999429       -0.308158        -2.19567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43600799     iterations=     8 aa      2.18059         1.22308       -0.134294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44112078     iterations=    11 aa     0.566214       -0.755384E-01    -1.16167    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03249069     iterations=    13 aa     -2.40893       -0.338738       -0.724906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55152529     iterations=    10 aa     -2.88249        0.565538       -0.551018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36527418     iterations=    23 aa    -0.137038        -1.45742         2.72408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71052584     iterations=     9 aa      2.25638       -0.330006        0.548389    
guidesymopt> BEST orientation guidesym value     -21.03249069     for aa     0.9367027914        0.1778088568E-01    -1.615816133     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3659735     RMS=    0.6447030477E-02
guidesymcheck> mean and sd:         0.4597530288        0.3369348094 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9919732830        1.9919732830       -3.6984403849
guidesymcheck> mean and sd:         0.4759173635        0.3430379301 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5421194426        2.4720563090       -3.9092736033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54956 E=    -120.408660499903     steps=  152 RMS= 0.66499E-02 Markov E=    -121.365973545043     t=     3320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54957 E=    -119.665477194070     steps=   94 RMS= 0.57665E-02 Markov E=    -121.365973545043     t=     3320.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54958 E=    -121.071863925921     steps=   75 RMS= 0.79722E-02 Markov E=    -121.365973545043     t=     3320.6
guidesymopt> initial guidesym value for identity orientation=    -20.10487748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68018552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33743182     iterations=    17 aa      2.32891         1.85550        0.341966    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82433872     iterations=    18 aa    -0.158003        -1.12756        -1.69493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22150694     iterations=     8 aa    -0.994378         1.81360         1.12853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51255187     iterations=     7 aa      1.54872         1.82931         1.80388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32954076     iterations=    13 aa    -0.666996         1.97277        -1.32888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45984262     iterations=    10 aa     0.878587        -1.31584        -1.71981    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96600762     iterations=    12 aa     0.427643        0.698815        0.274630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68018552     iterations=    10 aa    -0.972133       -0.584455         2.12234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32954076     iterations=    13 aa     -1.84567        0.114121        0.262145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38398275     iterations=    12 aa     0.772826        -1.66719         2.11059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45984262     iterations=    15 aa     -1.74072        0.560999       -0.535129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18067979     iterations=    16 aa     -1.12542         1.06457        0.871256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80454803     iterations=    16 aa     0.159626        -1.18825         1.48548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80454803     iterations=    16 aa     -1.76873         1.89933         1.53745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41374045     iterations=    17 aa     0.796502         2.14665         1.90839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80454803     iterations=    13 aa     0.584434        -1.19368         2.03629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80454803     iterations=     9 aa     -1.21663        0.174377E-01    -1.57950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28453926     iterations=     8 aa    -0.144529         2.05190       -0.236685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29521964     iterations=     9 aa      2.31351       -0.651646       -0.238791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29603307     iterations=    16 aa     -1.23315        -2.32972       -0.367715    
guidesymopt> BEST orientation guidesym value     -20.96600762     for aa     0.4276427845        0.6988150999        0.2746297498     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0718639     RMS=    0.7972244977E-02
guidesymcheck> mean and sd:         0.4173002270        0.2812860005 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4264314678        0.3034476410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5236820718        1.8194752655       -3.6637954530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54959 E=    -119.347315752104     steps=  131 RMS= 0.51604E-02 Markov E=    -121.071863925921     t=     3320.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54960 E=    -121.072708525440     steps=   80 RMS= 0.75977E-02 Markov E=    -121.071863925921     t=     3320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54961 E=    -120.445339409931     steps=   60 RMS= 0.75306E-02 Markov E=    -121.072708525440     t=     3320.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54962 E=    -121.095902652744     steps=  106 RMS= 0.51976E-02 Markov E=    -121.072708525440     t=     3320.9
guidesymopt> initial guidesym value for identity orientation=    -20.12256493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61067151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42712604     iterations=     6 aa     -1.36107        -2.29642        0.960973    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91440287     iterations=    14 aa      2.30303         1.74957        -1.52408    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95665368     iterations=    15 aa     -1.91088        -1.36725       -0.230793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23903674     iterations=    12 aa    -0.264696       -0.100884        -3.03745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32537305     iterations=     9 aa     -1.45847        -1.31703         2.22285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79050544     iterations=     8 aa    -0.474469        0.840789       -0.778654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52066106     iterations=    16 aa    -0.201920       -0.296461         2.48413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94245809     iterations=    12 aa      2.26573       -0.667242        -1.31071    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45936881     iterations=    13 aa     -1.52408        -1.42687        -1.54812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37653230     iterations=    14 aa      1.63167        0.656402        0.166568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94245809     iterations=     7 aa    -0.855663       -0.694416       -0.305966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94245809     iterations=    12 aa     0.186341        -1.22007         1.54380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91440287     iterations=     7 aa     -1.93025         1.02189        0.341097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79050544     iterations=    10 aa     -1.03161       -0.278664         1.64946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43738069     iterations=    16 aa     0.909077        0.883456       -0.284630E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41161285     iterations=    13 aa      2.16102       -0.840007         1.19293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37415853     iterations=    18 aa      1.01942        -1.11925        -1.52284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37653230     iterations=    15 aa      1.61618        -1.04277        -1.19028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28604601     iterations=     9 aa      2.78236        -1.18323       -0.408517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91912153     iterations=    12 aa      2.37026        -1.49528         1.40177    
guidesymopt> BEST orientation guidesym value     -20.95665368     for aa     -1.910877780        -1.367252099       -0.2307932912     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0959027     RMS=    0.5197550604E-02
guidesymcheck> mean and sd:         0.4406552272        0.2861051643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3392108305        1.3392108305       -3.6293060481
guidesymcheck> mean and sd:         0.4540865857        0.3371128819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0331726975        2.7548494601       -3.3784096515
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54963 E=    -120.931182243950     steps=   73 RMS= 0.60255E-02 Markov E=    -121.095902652744     t=     3320.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54964 E=    -120.345591914093     steps=  128 RMS= 0.60895E-02 Markov E=    -121.095902652744     t=     3321.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54965 E=    -120.175385207692     steps=   67 RMS= 0.71847E-02 Markov E=    -121.095902652744     t=     3321.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54966 E=    -120.932784997090     steps=   77 RMS= 0.76149E-02 Markov E=    -121.095902652744     t=     3321.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54967 E=    -120.357180089055     steps=   82 RMS= 0.70073E-02 Markov E=    -121.095902652744     t=     3321.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54968 E=    -120.251086763642     steps=  110 RMS= 0.55696E-02 Markov E=    -121.095902652744     t=     3321.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54969 E=    -119.117997790142     steps=   95 RMS= 0.63085E-02 Markov E=    -121.095902652744     t=     3321.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54970 E=    -118.954151417956     steps=  129 RMS= 0.68129E-02 Markov E=    -121.095902652744     t=     3321.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54971 E=    -120.829605764210     steps=  116 RMS= 0.72387E-02 Markov E=    -121.095902652744     t=     3321.4
guidesymopt> initial guidesym value for identity orientation=    -20.08204234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90231964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32322142     iterations=    21 aa     0.124556         1.43458         1.18805    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75759676     iterations=    15 aa      1.03678        0.625010         2.44942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29861707     iterations=     6 aa    -0.589668         1.43430        0.717106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14709107     iterations=     5 aa     0.775074         1.63565        -1.01422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22230302     iterations=    20 aa     -1.20967         1.11633        -1.41576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19283137     iterations=     8 aa    -0.474657        -1.13318        -1.07043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32950803     iterations=     6 aa     0.543434        0.822605E-01   -0.465830    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90231964     iterations=    11 aa      1.27101         1.57678        0.607238E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69953408     iterations=    10 aa     0.989390        0.269826        -1.35630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25260737     iterations=    13 aa     -1.06405        -1.65738         1.27247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69926604     iterations=    11 aa     0.975070       -0.689795        -2.74411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69926604     iterations=     7 aa     0.733439        0.403044       -0.700276    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90231964     iterations=    12 aa     0.157965        -1.24008         1.50741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75759676     iterations=     9 aa     -2.41535       -0.691122         1.06656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26562634     iterations=    10 aa     -1.18240         1.08096        -1.73309    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90231964     iterations=    15 aa     -1.23387         2.08308         1.44069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35527990     iterations=    11 aa     -1.80749        0.450718        0.897167E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69926604     iterations=     8 aa      1.01590        -2.38399         1.00174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43813101     iterations=     8 aa    -0.604871        -2.79877         1.12928    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90231964     iterations=     9 aa      1.64504         1.19853       -0.270929    
guidesymopt> BEST orientation guidesym value     -20.90231964     for aa      2.047817936        0.5065618656       -0.7461890565     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8296058     RMS=    0.7238655119E-02
guidesymcheck> mean and sd:         0.4493190112        0.3858713781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.2467548470        2.2467548470       -2.8401881663
guidesymcheck> mean and sd:         0.4487950706        0.3518952017 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54972 E=    -120.245966033996     steps=   55 RMS= 0.75229E-02 Markov E=    -120.829605764210     t=     3321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54973 E=    -118.656250877394     steps=   91 RMS= 0.64726E-02 Markov E=    -120.829605764210     t=     3321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54974 E=    -119.393731787400     steps=   95 RMS= 0.64284E-02 Markov E=    -120.829605764210     t=     3321.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54975 E=    -119.807398974560     steps=  225 RMS= 0.66613E-02 Markov E=    -120.829605764210     t=     3321.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54976 E=    -119.804153892717     steps=   59 RMS= 0.79711E-02 Markov E=    -120.829605764210     t=     3321.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54977 E=    -119.405245003747     steps=  122 RMS= 0.53824E-02 Markov E=    -120.829605764210     t=     3321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54978 E=    -119.661654176867     steps=  184 RMS= 0.72149E-02 Markov E=    -120.829605764210     t=     3321.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54979 E=    -120.840680836832     steps=   59 RMS= 0.56272E-02 Markov E=    -120.829605764210     t=     3321.9
guidesymopt> initial guidesym value for identity orientation=    -20.09376178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41874346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33113698     iterations=     8 aa     -1.45426         1.68418         1.37100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34450442     iterations=    11 aa      1.76741         1.51813         1.42700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28380307     iterations=    10 aa     -1.88862       -0.466030        0.675209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41874346     iterations=    15 aa    -0.257812         1.53390         1.59946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37064351     iterations=    18 aa     -2.01844       -0.522844       -0.141634    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55492399     iterations=    11 aa      2.87126       -0.199778        0.103824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49645400     iterations=    11 aa     -1.32032        -2.33452         1.00407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34450442     iterations=    16 aa     0.591148E-02     1.40226        -1.88860    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73422255     iterations=     9 aa     -1.26551        -1.81027       -0.358068E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30342820     iterations=     7 aa     0.781591       -0.944646        0.870814    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73422255     iterations=    15 aa      1.84837        -1.89038         1.29976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29002275     iterations=     9 aa    -0.980099        0.589778         2.06148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71703013     iterations=    16 aa      2.04402       -0.808500        0.300140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70792451     iterations=    21 aa     0.599372        0.589886       -0.202015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33113698     iterations=    11 aa     -1.26985       -0.457967        -1.45276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46302819     iterations=     9 aa     -1.27172        -1.52305        -1.45313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70792451     iterations=    14 aa     -2.51501        0.491011        -1.00719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28380307     iterations=    14 aa     -1.87103       -0.586737        0.756569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30342820     iterations=    12 aa      1.24004         1.72051        -1.03906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30342820     iterations=    10 aa     -1.21698       -0.814031        -2.01593    
guidesymopt> BEST orientation guidesym value     -20.73422255     for aa      1.848374700        -1.890377561         1.299764759     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8406808     RMS=    0.5627199235E-02
guidesymcheck> mean and sd:         0.5113319353        0.3599107482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0232914171        2.0232914171       -3.5105050803
guidesymcheck> mean and sd:         0.4931753079        0.3486619336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7282457685        1.7617045303       -4.0655359025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54980 E=    -119.553348016956     steps=  101 RMS= 0.76528E-02 Markov E=    -120.840680836832     t=     3322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54981 E=    -120.929700966236     steps=   78 RMS= 0.56668E-02 Markov E=    -120.840680836832     t=     3322.0
guidesymopt> initial guidesym value for identity orientation=    -20.05596002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33728702    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20354670     iterations=    13 aa    -0.710803        -2.85991        0.264633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62947298     iterations=    10 aa    -0.495932        0.843722       -0.776111    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86142019     iterations=    10 aa     -1.00294        0.362278        -2.26360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38508703     iterations=    11 aa    -0.106945E-01    0.353341        -2.27662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78148205     iterations=    10 aa     0.608063       -0.637994       -0.750508E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42511478     iterations=     7 aa     0.524398         1.95332        -1.36525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78148205     iterations=     9 aa     0.651255       -0.593692        0.561818E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36084716     iterations=    16 aa      1.80990       -0.228288       -0.572306    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86142019     iterations=    10 aa     -1.31201         2.29313         1.09645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78148205     iterations=    18 aa     -1.16087         1.95784       -0.282443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78835843     iterations=    13 aa     -2.16205       -0.789078       -0.715189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31381043     iterations=    10 aa     -2.07629        -1.61281        0.222565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42511478     iterations=     7 aa      1.50752         1.16567         2.35673    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88083886     iterations=    12 aa    -0.633250         2.18279         1.19041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78148205     iterations=    11 aa     0.933351       -0.119668         1.19471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20354670     iterations=     7 aa    -0.861496E-01    0.328945         2.52798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78148205     iterations=    22 aa    -0.894542        -3.15192         1.36097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46233979     iterations=    12 aa     -1.30576        -2.35416         1.03688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38780671     iterations=     6 aa     -1.02371        0.642771       -0.213882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78148205     iterations=     9 aa     0.971090        0.894021E-02     1.44636    
guidesymopt> BEST orientation guidesym value     -20.88083886     for aa    -0.6332496193         2.182785903         1.190410386     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9297010     RMS=    0.5666760211E-02
guidesymcheck> mean and sd:         0.4691553517        0.3838980981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.0639710130        2.0639710130       -3.2034398686
guidesymcheck> mean and sd:         0.4729683570        0.3773896618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.9277341641        3.9917051771       -3.2034398686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54982 E=    -120.399302503185     steps=   61 RMS= 0.62905E-02 Markov E=    -120.929700966236     t=     3322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54983 E=    -118.842303977864     steps=  157 RMS= 0.65326E-02 Markov E=    -120.929700966236     t=     3322.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54984 E=    -120.296635299727     steps=   85 RMS= 0.65197E-02 Markov E=    -120.929700966236     t=     3322.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54985 E=    -120.378277391808     steps=   67 RMS= 0.65141E-02 Markov E=    -120.929700966236     t=     3322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54986 E=    -121.144843296932     steps=  109 RMS= 0.78638E-02 Markov E=    -120.929700966236     t=     3322.3
guidesymopt> initial guidesym value for identity orientation=    -20.11667813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97123523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36303553     iterations=     8 aa    -0.527314        0.811027        -3.06962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19114701     iterations=    14 aa      1.04121        -1.58623        -2.23008    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49744339     iterations=     9 aa    -0.239463         1.03666        0.964511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38705565     iterations=    10 aa     0.295006         1.08352        -1.09570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46672798     iterations=     9 aa      1.64330        -1.36231        -1.46211    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97123523     iterations=    12 aa     0.838828E-01    -1.18614         1.41181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31812483     iterations=    12 aa     -2.18557         2.12629        0.316861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32905579     iterations=    10 aa     -1.75720         1.71646        -1.01969    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97123523     iterations=    11 aa     -1.90956         1.84345         1.58722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44842608     iterations=    14 aa      1.44098        -1.08287        0.999248    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97123523     iterations=     7 aa     0.181078         2.14964        0.767162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32905579     iterations=    13 aa     -1.98730         1.29735       -0.843888    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00490157     iterations=    12 aa     -2.32173       -0.795350         1.08277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48831975     iterations=    11 aa     -2.00902         1.28110       -0.545569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42098410     iterations=    15 aa     -1.85210       -0.397348       -0.783000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19114701     iterations=     9 aa     -1.09176        -1.42201        0.690759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31812483     iterations=    12 aa    -0.249866       -0.554713E-01    -1.85723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65009108     iterations=    13 aa    -0.104377        0.916576         1.45147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42098410     iterations=    16 aa    -0.240762         1.49429         1.59431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72629705     iterations=     8 aa     -1.11472       -0.294422E-01     1.30577    
guidesymopt> BEST orientation guidesym value     -21.00490157     for aa     -2.321734678       -0.7953495354         1.082774470     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1448433     RMS=    0.7863777108E-02
guidesymcheck> mean and sd:         0.4285590295        0.3038352970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5451969070        1.5451969070       -3.4684588937
guidesymcheck> mean and sd:         0.4393934508        0.3229837558 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54987 E=    -121.145555811404     steps=   94 RMS= 0.63728E-02 Markov E=    -121.144843296932     t=     3322.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54988 E=    -121.144688266880     steps=   72 RMS= 0.78704E-02 Markov E=    -121.145555811404     t=     3322.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54989 E=    -119.301529114275     steps=  186 RMS= 0.50155E-02 Markov E=    -121.144688266880     t=     3322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54990 E=    -121.128642668954     steps=   57 RMS= 0.68631E-02 Markov E=    -121.144688266880     t=     3322.6
guidesymopt> initial guidesym value for identity orientation=    -20.08824552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60435546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71220513     iterations=    11 aa    -0.240111       -0.252693         2.77229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59397859     iterations=     8 aa     0.167661        -1.13255         2.01100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54117848     iterations=    11 aa      1.62599         2.23804         1.32805    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78600926     iterations=    13 aa    -0.782116        -1.10425        -2.59502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35739870     iterations=    11 aa     0.386303        -1.00446        -2.25835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13627117     iterations=     8 aa      1.09109       -0.821360        0.334511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31961722     iterations=     7 aa      1.42913        0.976287        -1.44558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38555450     iterations=     7 aa    -0.702835        0.204531         2.66511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75912088     iterations=    10 aa    -0.274794E-02    0.882609         1.38288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75912088     iterations=    26 aa     -1.98393        0.213827         3.78251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70271210     iterations=    13 aa      1.26438         1.53687        0.600280E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70271210     iterations=    22 aa      2.06880        -1.45451        -1.63016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42144920     iterations=    14 aa     0.959422       -0.725010         2.72644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35521205     iterations=    12 aa      1.33450         1.05069        -1.71424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70271210     iterations=    10 aa      2.20325       -0.376033        -1.22532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35739870     iterations=    11 aa     0.839668        0.582242E-01    0.101291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38830747     iterations=     9 aa     -2.58562       -0.924035        -1.66121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32834239     iterations=    10 aa     0.896634       -0.187869       -0.827022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23970607     iterations=    15 aa     0.715712         1.57645        0.637127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75912088     iterations=    16 aa      2.36682        -1.76927         1.25957    
guidesymopt> BEST orientation guidesym value     -20.78600926     for aa    -0.7821157128        -1.104251074        -2.595021989     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1286427     RMS=    0.6863059050E-02
guidesymcheck> mean and sd:         0.4412691780        0.3101052564 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5227636268        1.5227636268       -3.9432601982
guidesymcheck> mean and sd:         0.4651837248        0.3612900897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.0692038748        2.3512329896       -3.3660459547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54991 E=    -119.897289890359     steps=   67 RMS= 0.47854E-02 Markov E=    -121.128642668954     t=     3322.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54992 E=    -120.716251991450     steps=   79 RMS= 0.78270E-02 Markov E=    -121.128642668954     t=     3322.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54993 E=    -120.985127559688     steps=   87 RMS= 0.67525E-02 Markov E=    -121.128642668954     t=     3322.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54994 E=    -121.297742025339     steps=   77 RMS= 0.48583E-02 Markov E=    -121.128642668954     t=     3322.9
guidesymopt> initial guidesym value for identity orientation=    -20.28066886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64368600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48649199     iterations=    19 aa    -0.802385       -0.830489         2.28372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18403868     iterations=     7 aa     0.601470       -0.321597       -0.380113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31701499     iterations=     8 aa    -0.380372E-01     1.92203        0.470961E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28895338     iterations=     8 aa      1.78193       -0.844711         1.70436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31701499     iterations=    11 aa    -0.486681        -1.15265       -0.723710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10936817     iterations=    10 aa    -0.336920         1.54818       -0.168647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39917294     iterations=    13 aa    -0.178571         1.50804        -1.88237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33481754     iterations=     6 aa    -0.928736        -2.43884       -0.134378    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71588238     iterations=    13 aa    -0.992610        0.557575        0.611336    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71588238     iterations=    21 aa     -1.31505       -0.374711         1.97825    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73868148     iterations=    17 aa      1.04520        0.404859         2.09565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53781259     iterations=    20 aa     -1.23492        -1.50496         1.32661    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73868148     iterations=     8 aa      1.04293        0.496412         2.22705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46719732     iterations=     9 aa      2.30193        0.949569       -0.165920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58979779     iterations=    11 aa     0.521404         2.02691        0.604686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24983736     iterations=    16 aa    -0.694137        -2.54704       -0.860065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34899084     iterations=     7 aa     -2.64447        0.848586        0.189068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48649199     iterations=    11 aa      1.49855        -1.72539       -0.438195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42395286     iterations=     8 aa    -0.406099        0.198052        -1.33351    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80209462     iterations=     9 aa     -1.91311        -1.39661       -0.164231    
guidesymopt> BEST orientation guidesym value     -20.80209462     for aa     -1.913114052        -1.396611037       -0.1642314551     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2977420     RMS=    0.4858321812E-02
guidesymcheck> mean and sd:         0.4692137711        0.3405803882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4955171995        1.4955171995       -3.7098473304
guidesymcheck> mean and sd:         0.4774445808        0.3800469080 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54995 E=    -121.299072404841     steps=   88 RMS= 0.72831E-02 Markov E=    -121.297742025339     t=     3322.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54996 E=    -120.015094367144     steps=  124 RMS= 0.61118E-02 Markov E=    -121.299072404841     t=     3323.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54997 E=    -121.298419482403     steps=  113 RMS= 0.60957E-02 Markov E=    -121.299072404841     t=     3323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54998 E=    -120.210583526482     steps=   82 RMS= 0.57663E-02 Markov E=    -121.298419482403     t=     3323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      54999 E=    -120.371972231506     steps=   61 RMS= 0.53440E-02 Markov E=    -121.298419482403     t=     3323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55000 E=    -121.208053671056     steps=   76 RMS= 0.49768E-02 Markov E=    -121.298419482403     t=     3323.2
guidesymopt> initial guidesym value for identity orientation=    -20.21589091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53270886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28425844     iterations=     7 aa     -2.91571       -0.288082        0.357151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11978484     iterations=     6 aa     -2.42018        0.523020        0.766047E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66093570     iterations=    14 aa     -2.21700        0.580614        0.625067    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67376293     iterations=    12 aa     -2.08807        -1.10404       -0.267062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31462166     iterations=     9 aa     -1.52500       -0.971563        0.963108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30597971     iterations=     8 aa     -1.77718        -2.17063        0.300281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49222276     iterations=    17 aa     0.319166        -2.11509       -0.768734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12141598     iterations=    18 aa     -1.84871        0.388927         1.91495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66093570     iterations=    11 aa    -0.992033E-01    -1.02904        -1.53249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30597971     iterations=    17 aa     -2.55515        -1.03915        0.451431E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66093570     iterations=    12 aa    -0.547565         2.20380       -0.535754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80740311     iterations=    10 aa      1.37700        0.560474        -1.25503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56548576     iterations=     8 aa      2.22095        0.491358       -0.533181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11360590     iterations=     8 aa      1.28801        -2.32076        0.516981    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21043115     iterations=    13 aa     -1.21944        0.689283       -0.563922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28425844     iterations=     6 aa     0.122039       -0.290241       -0.729096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13244964     iterations=     9 aa     -2.35433        0.407154         1.67842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21043115     iterations=    17 aa     0.803209         2.11017         1.82698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21623410     iterations=     8 aa      2.46013        0.396602         1.39585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48558585     iterations=    12 aa    -0.825537         3.17302        0.190214    
guidesymopt> BEST orientation guidesym value     -20.67376293     for aa     -2.088067505        -1.104044777       -0.2670615789     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2080537     RMS=    0.4976801362E-02
guidesymcheck> mean and sd:         0.4661363554        0.3441267358 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5522932451        1.5522932451       -3.6647111284
guidesymcheck> mean and sd:         0.4634965652        0.3334146596 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55001 E=    -120.962409837455     steps=   66 RMS= 0.68107E-02 Markov E=    -121.208053671056     t=     3323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55002 E=    -120.264166780920     steps=  132 RMS= 0.75713E-02 Markov E=    -121.208053671056     t=     3323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55003 E=    -120.907598247502     steps=   55 RMS= 0.70618E-02 Markov E=    -121.208053671056     t=     3323.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55004 E=    -120.296021035645     steps=  151 RMS= 0.73680E-02 Markov E=    -121.208053671056     t=     3323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55005 E=    -120.338877217353     steps=   88 RMS= 0.72056E-02 Markov E=    -121.208053671056     t=     3323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55006 E=    -120.228882918139     steps=  109 RMS= 0.76083E-02 Markov E=    -121.208053671056     t=     3323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55007 E=    -121.208266748039     steps=   66 RMS= 0.48464E-02 Markov E=    -121.208053671056     t=     3323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55008 E=    -120.872723210839     steps=   71 RMS= 0.59255E-02 Markov E=    -121.208266748039     t=     3323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55009 E=    -121.207169061208     steps=   80 RMS= 0.77579E-02 Markov E=    -121.208266748039     t=     3323.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55010 E=    -119.660403283987     steps=  116 RMS= 0.68732E-02 Markov E=    -121.207169061208     t=     3323.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55011 E=    -121.241874610985     steps=   87 RMS= 0.56976E-02 Markov E=    -121.207169061208     t=     3323.8
guidesymopt> initial guidesym value for identity orientation=    -20.22504062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59255423    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59255423     iterations=     7 aa     -1.15553         1.11137        -2.65490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18647726     iterations=     8 aa      1.89797        0.296873        0.583882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24019381     iterations=     8 aa    -0.528377E-01   -0.350502        -1.72971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38351115     iterations=    16 aa     0.859730        -1.33212        -1.49152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59255423     iterations=    14 aa     -1.14108         1.16085        -2.69623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38351115     iterations=    15 aa     0.556307         2.48744        -2.13146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22306352     iterations=    13 aa     -1.36867       -0.726061         1.05777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32212231     iterations=     7 aa      2.63296       -0.538195       -0.606756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27558391     iterations=     9 aa     0.535046E-01    -2.10580         1.01300    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72332382     iterations=    17 aa     0.385649        0.684408        0.657901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38351115     iterations=     9 aa    -0.240434         2.21923        -1.85225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29425616     iterations=     9 aa     -2.69069        0.872565       -0.340689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22569217     iterations=    14 aa    -0.521922        -1.64974       -0.360914    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01656663     iterations=    12 aa      1.82331        -1.46138         1.45175    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72332382     iterations=    11 aa    -0.917193        0.863153         3.08851    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74021773     iterations=    13 aa     -2.15080        0.735806        0.598118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27158032     iterations=    20 aa     0.234927         1.85730       -0.186924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72332382     iterations=     9 aa     0.230520        0.778992         1.08425    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74021773     iterations=    10 aa     -2.36965        0.690392E-01    0.898769    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50132112     iterations=    11 aa     -1.27133       -0.275559         1.77502    
guidesymopt> BEST orientation guidesym value     -20.74021773     for aa     -2.369650204        0.6903915389E-01    0.8987688815     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2418746     RMS=    0.5697630816E-02
guidesymcheck> mean and sd:         0.4804636055        0.3875907066 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4513631589        0.3542147576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6966521853        1.7854059998       -3.9001588650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55012 E=    -121.239999034302     steps=   55 RMS= 0.79328E-02 Markov E=    -121.241874610985     t=     3323.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55013 E=    -119.295048567528     steps=   74 RMS= 0.62117E-02 Markov E=    -121.239999034302     t=     3323.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55014 E=    -120.630455015090     steps=   80 RMS= 0.76195E-02 Markov E=    -121.239999034302     t=     3324.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55015 E=    -120.554160082518     steps=  155 RMS= 0.50426E-02 Markov E=    -121.239999034302     t=     3324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55016 E=    -120.248286784114     steps=   73 RMS= 0.70944E-02 Markov E=    -121.239999034302     t=     3324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55017 E=    -120.082323425165     steps=   84 RMS= 0.79390E-02 Markov E=    -121.239999034302     t=     3324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55018 E=    -121.232628383794     steps=   90 RMS= 0.62269E-02 Markov E=    -121.239999034302     t=     3324.2
guidesymopt> initial guidesym value for identity orientation=    -20.26305292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56634590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04941141     iterations=    13 aa    -0.403281        -1.60937       -0.984619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52754845     iterations=    19 aa    -0.203135       -0.210775E-01     1.33574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45477866     iterations=    10 aa      2.15788         1.12048         1.44911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20141466     iterations=     9 aa     -2.65650         1.04300        0.202038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15227360     iterations=     9 aa     0.403292       -0.551619        -1.31604    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79179788     iterations=     9 aa     -1.51368         1.61148        0.399079E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79179788     iterations=     5 aa     0.268672       -0.920643       -0.803255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25281330     iterations=    11 aa      1.31548         1.87193       -0.628311E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20629024     iterations=    10 aa    -0.261708         1.82216        -1.94746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25281330     iterations=    11 aa      2.44104        -1.47713        -1.29894    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79179788     iterations=    21 aa     -1.63605         1.49095        0.126031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23517693     iterations=    11 aa     0.377212         1.35651       -0.305332    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79179788     iterations=    12 aa     0.142437       -0.970078        -1.05726    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79179788     iterations=    11 aa     -1.72421         1.39408        0.191395    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79179788     iterations=    19 aa     0.439960       -0.829289       -0.426803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30148423     iterations=    10 aa    -0.609059       -0.551129E-01    -1.17501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67262723     iterations=    21 aa     0.801059        0.706114E-01    -1.25088    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79179788     iterations=    13 aa     0.922920         2.31461        -1.11411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15424351     iterations=    14 aa      1.34468        -1.40792       -0.704273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56634590     iterations=    13 aa    -0.758477       -0.753320        0.130617E-01
guidesymopt> BEST orientation guidesym value     -20.79179788     for aa     0.2686722953       -0.9206426927       -0.8032550946     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2326284     RMS=    0.6226945891E-02
guidesymcheck> mean and sd:         0.4334937749        0.3262039685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5783369034        1.5783369034       -3.8947284257
guidesymcheck> mean and sd:         0.4888787311        0.4019491418 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55019 E=    -120.294087703299     steps=   87 RMS= 0.69563E-02 Markov E=    -121.232628383794     t=     3324.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55020 E=    -120.636136375694     steps=   96 RMS= 0.62873E-02 Markov E=    -121.232628383794     t=     3324.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55021 E=    -120.755546883357     steps=   66 RMS= 0.77073E-02 Markov E=    -121.232628383794     t=     3324.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55022 E=    -120.799895704031     steps=   76 RMS= 0.70799E-02 Markov E=    -121.232628383794     t=     3324.4
guidesymopt> initial guidesym value for identity orientation=    -20.09397805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82927425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48098565     iterations=    13 aa      2.21752        0.132250         1.02448    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82927425     iterations=    15 aa     -2.41953       -0.514585         1.08042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23317097     iterations=    14 aa    -0.207512         1.17673         2.47473    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64586502     iterations=    15 aa     0.334002        0.707623        0.767119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37778619     iterations=     5 aa     0.386407        0.131133         2.32859    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91183759     iterations=    22 aa    -0.555877        -1.71595        -1.52474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27976120     iterations=    12 aa     -1.59045       -0.753072        0.664524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48098565     iterations=    13 aa    -0.751517        0.796809       -0.299967E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43845111     iterations=    14 aa      2.23374       -0.265778        -1.14817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30734061     iterations=     6 aa     -2.17342        0.144178        -1.13591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48098565     iterations=    11 aa      2.23730        0.662335         1.25881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64586502     iterations=    15 aa     0.552024        0.525842        0.666504E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31204973     iterations=    13 aa     -1.37402        0.948413         1.68599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34579226     iterations=    10 aa     -2.17291       -0.932841        0.925960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31265260     iterations=    12 aa     -1.62689         2.03493         1.13460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48098565     iterations=    14 aa     -1.25052       -0.748014         2.32440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40770609     iterations=     8 aa     -2.38288        0.758690       -0.202865E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92984254     iterations=     9 aa    -0.708005E-01     1.05311        -2.69666    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82927425     iterations=    12 aa    -0.807040         2.09033       -0.387938    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06030514     iterations=     9 aa    -0.328261        -1.47996         1.91721    
guidesymopt> BEST orientation guidesym value     -20.82927425     for aa     -2.419530734       -0.5145846723         1.080419718     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7998957     RMS=    0.7079852686E-02
guidesymcheck> mean and sd:         0.4840607153        0.4190170724 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4192245110        0.3164700132 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55023 E=    -120.146206828754     steps=   77 RMS= 0.70868E-02 Markov E=    -120.799895704031     t=     3324.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55024 E=    -120.539544869955     steps=   88 RMS= 0.76571E-02 Markov E=    -120.799895704031     t=     3324.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55025 E=    -119.495340674487     steps=  102 RMS= 0.65391E-02 Markov E=    -120.799895704031     t=     3324.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55026 E=    -120.063067836665     steps=  129 RMS= 0.71041E-02 Markov E=    -120.799895704031     t=     3324.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55027 E=    -120.798013023195     steps=   76 RMS= 0.72262E-02 Markov E=    -120.799895704031     t=     3324.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55028 E=    -120.769397409595     steps=   99 RMS= 0.77209E-02 Markov E=    -120.798013023195     t=     3324.8
guidesymopt> initial guidesym value for identity orientation=    -20.32262686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24381828    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31438626     iterations=     7 aa     -1.86621       -0.941135         1.26331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54205806     iterations=    15 aa     0.330248         2.06935       -0.371220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03494144     iterations=     6 aa      2.09245         1.71077        0.328420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72063893     iterations=    14 aa    -0.999864       -0.847961         2.47150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72063893     iterations=     8 aa     0.937529        -2.02399       -0.519270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80159352     iterations=    17 aa     -2.15771         1.64460         1.69764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24381828     iterations=    13 aa     -2.48617        0.105618       -0.625810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54596154     iterations=    10 aa    -0.111941       -0.618473         1.29840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72063893     iterations=    10 aa     0.375370         1.15870        -2.19004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54596154     iterations=    20 aa      2.33278         1.08585       -0.218511    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24381828     iterations=    12 aa    -0.707507        0.920938         2.93599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24381828     iterations=    10 aa     -2.19430         1.65252        -1.04460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16088609     iterations=    12 aa    -0.101706        0.434641        -1.74117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31515064     iterations=    11 aa      1.18257        0.490358        -1.51622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31438626     iterations=     8 aa    -0.718165         1.85340       -0.959802    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24381828     iterations=    11 aa     0.382275        0.672672        0.775058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13722098     iterations=    13 aa     -2.05868        0.860378        0.477174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80159352     iterations=     7 aa    -0.546391         2.17313         1.14468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52323927     iterations=    16 aa      2.05937        -2.26399       -0.477601E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47368937     iterations=     7 aa      1.68121       -0.873740         1.37381    
guidesymopt> BEST orientation guidesym value     -21.24381828     for aa     -2.194300589         1.652521515        -1.044595493     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7693974     RMS=    0.7720906745E-02
guidesymcheck> mean and sd:         0.4281116979        0.3799869368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6359186555        1.6359186555       -3.7658650519
guidesymcheck> mean and sd:         0.3949195965        0.3295168346 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4451380361        2.8314430390       -3.6665009599
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55029 E=    -120.654913106787     steps=  103 RMS= 0.74725E-02 Markov E=    -120.769397409595     t=     3324.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55030 E=    -121.014565793809     steps=  123 RMS= 0.71069E-02 Markov E=    -120.769397409595     t=     3325.0
guidesymopt> initial guidesym value for identity orientation=    -20.44628256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68680866    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.47669377     iterations=    13 aa    -0.459013        0.995483         2.65113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61286810     iterations=     9 aa     -1.01587        0.484295E-01    -1.48143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37617723     iterations=    17 aa      1.10024        -1.41852        0.998135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25384322     iterations=     7 aa      1.29961        0.754135         1.63244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56024864     iterations=     7 aa    -0.854184        0.966408       -0.140632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67286726     iterations=     7 aa    -0.230862        -1.06830       -0.694658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54798511     iterations=    15 aa     0.418406        -2.11315        -1.33543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01910147     iterations=    27 aa     0.131013        -1.00032        -1.14123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25384322     iterations=     9 aa     -1.81823        0.359724        0.357039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31324536     iterations=    11 aa      1.07767         1.28386         1.60175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37617723     iterations=     9 aa      1.04918        -1.44449        0.953223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68680866     iterations=    28 aa      2.30058        0.442756        -3.52931    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.47669377     iterations=     9 aa     0.476226        -2.62022         1.00339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68680866     iterations=    15 aa      1.22052        -1.79327       -0.258187    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68680866     iterations=    13 aa     -1.01571        0.192217         1.02836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37617723     iterations=    15 aa     -2.22446       -0.232289        -1.97035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01910147     iterations=     9 aa     -1.68375         1.40919        0.138859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25384322     iterations=    11 aa     -1.15402         1.49426       -0.642420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52842822     iterations=    19 aa      1.38376        -2.78581       -0.785593E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19967804     iterations=     9 aa     -1.57663       -0.643420        0.258458    
guidesymopt> BEST orientation guidesym value     -21.47669377     for aa    -0.4590125996        0.9954829441         2.651126151     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0145658     RMS=    0.7106857765E-02
guidesymcheck> mean and sd:         0.3666712733        0.3551682545 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.5474966512        1.5474966512       -3.7628512835
      47        1.6261381068        1.6261381068       -3.1983414750
guidesymcheck> suggest replacing atom       47 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55031 E=     -121.0142027087 steps=   62 RMS= 0.67093E-02                               t=     3325.0
guidesymcheck> suggest replacing atom       24 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55032 E=     -119.8963133060 steps=   61 RMS= 0.71061E-02                               t=     3325.1
guidesymcheck> mean and sd:         0.3670786102        0.3559744210 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5033595058        2.8946012331       -3.3982217323
      29        1.7206936681        2.9489816306       -3.6033768157
guidesymcheck> suggest replacing atom       29 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55033 E=     -119.8203370505 steps=   71 RMS= 0.59066E-02                               t=     3325.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55034 E=     -120.5345987871 steps=   79 RMS= 0.58059E-02                               t=     3325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55035 E=    -120.451784833020     steps=   94 RMS= 0.63475E-02 Markov E=    -121.014565793809     t=     3325.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55036 E=    -119.160604724523     steps=  157 RMS= 0.68702E-02 Markov E=    -121.014565793809     t=     3325.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55037 E=    -120.990064442660     steps=   68 RMS= 0.55238E-02 Markov E=    -121.014565793809     t=     3325.3
guidesymopt> initial guidesym value for identity orientation=    -20.53549700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56495051    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57059015     iterations=    20 aa      2.01693        0.685468         1.46117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34541838     iterations=     8 aa    -0.651882E-01     1.02554        -2.30487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30576946     iterations=     9 aa    -0.283939        -2.26881         2.01011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49094939     iterations=    10 aa    -0.302229         1.43159        0.141660    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65540609     iterations=    11 aa    -0.768904         1.06800       -0.996496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22976075     iterations=    12 aa    -0.585389        0.915608         1.00715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31466412     iterations=    10 aa    -0.401803        -1.44251       -0.375135E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29335711     iterations=    10 aa     -1.76685        0.474069        0.891955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39272284     iterations=     9 aa     -1.60961        -1.44051         1.56311    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79629370     iterations=     7 aa    -0.449876        0.895636       -0.661751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49237079     iterations=    11 aa     -1.81511        -1.05264       -0.915395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30576946     iterations=    12 aa     -1.26369         1.32333        -1.10820    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.27369535     iterations=    15 aa      1.02457        -2.58831         1.11205    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27369535     iterations=     8 aa     -2.33043       -0.543677       -0.324498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97567093     iterations=    18 aa    -0.300813E-01     2.31726       -0.820719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53575849     iterations=     8 aa     0.573781         2.06521       -0.544516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55676713     iterations=    14 aa     -1.73981         1.27199        0.709862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79629370     iterations=    12 aa    -0.736623        0.649664        0.398835E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34541838     iterations=    10 aa    -0.296342        0.882431        -1.82945    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27369535     iterations=    11 aa      2.33290        -2.06791         1.22046    
guidesymopt> BEST orientation guidesym value     -21.27369535     for aa      1.024571531        -2.588309913         1.112053798     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9900644     RMS=    0.5523763107E-02
guidesymcheck> mean and sd:         0.4380801215        0.4349059361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9133149318        1.9133149318       -3.5226963716
guidesymcheck> mean and sd:         0.4477092292        0.4510974260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0842264448        3.9975413766       -3.5226963716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55038 E=    -121.013757177889     steps=   67 RMS= 0.70141E-02 Markov E=    -120.990064442660     t=     3325.4
guidesymopt> initial guidesym value for identity orientation=    -20.46830751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79043964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68466438     iterations=    14 aa     -2.08180         1.00938        0.694076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41624100     iterations=    12 aa      1.35215        -1.74196         1.21539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42485211     iterations=     8 aa     -1.40760        0.911567         1.55295    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41624100     iterations=    16 aa      2.31599        -1.02825         1.67171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32182470     iterations=     9 aa     0.535505        0.242439         1.55004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.52461434     iterations=    20 aa     0.789738        0.114686       -0.803473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57381737     iterations=    14 aa     -1.27545       -0.393527         1.10496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42485211     iterations=    12 aa    -0.357626         1.42854        0.372394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41624100     iterations=     9 aa      1.93095        -1.38583         1.50461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42485211     iterations=    12 aa     0.718690         1.33559       -0.826249    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52461434     iterations=    11 aa    -0.191660E-02    -2.58298        0.888737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05923120     iterations=     7 aa      1.38849        -2.60812        0.409317    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79043964     iterations=    21 aa    -0.981914        -1.17367         2.81606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61637463     iterations=    15 aa    -0.836314       -0.675826       -0.374034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64682721     iterations=    12 aa    -0.400143         2.43402        0.881992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30498175     iterations=     9 aa     -1.17182         1.38483        -1.07640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42485211     iterations=     6 aa     -2.43947        0.215115        -2.18356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61637463     iterations=    16 aa      2.25625        0.213682E-01    -1.02631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25941424     iterations=     7 aa     -2.74437       -0.446654        -1.02023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34003964     iterations=     8 aa    -0.914858         2.58144       -0.191522    
guidesymopt> BEST orientation guidesym value     -21.52461434     for aa    -0.1916600104E-02    -2.582980936        0.8887368553     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0137572     RMS=    0.7014121473E-02
guidesymcheck> mean and sd:         0.3630777011        0.3508217980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.4233757961        1.4233757961       -3.6269025578
      29        1.5948290047        1.5948290047       -3.7347863456
guidesymcheck> suggest replacing atom       29 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55039 E=     -119.8199275432 steps=  108 RMS= 0.72839E-02                               t=     3325.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55040 E=     -120.5344576543 steps=   77 RMS= 0.69251E-02                               t=     3325.5
guidesymcheck> mean and sd:         0.3686376255        0.3653526162 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5883371724        2.7754109168       -3.7415781672
      47        1.6790644021        3.0390417164       -3.2934896449
guidesymcheck> suggest replacing atom       47 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55041 E=     -121.0139539599 steps=   55 RMS= 0.61636E-02                               t=     3325.6
guidesymcheck> suggest replacing atom       24 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55042 E=     -119.8968334788 steps=   73 RMS= 0.72863E-02                               t=     3325.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55043 E=    -119.266462516395     steps=  102 RMS= 0.72255E-02 Markov E=    -121.013757177889     t=     3325.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55044 E=    -120.534327583090     steps=  108 RMS= 0.40476E-02 Markov E=    -121.013757177889     t=     3325.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55045 E=    -120.301083740010     steps=   57 RMS= 0.78395E-02 Markov E=    -121.013757177889     t=     3325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55046 E=    -119.968932586476     steps=   82 RMS= 0.71080E-02 Markov E=    -121.013757177889     t=     3325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55047 E=    -118.967933285497     steps=  121 RMS= 0.58430E-02 Markov E=    -121.013757177889     t=     3325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55048 E=    -120.738958424701     steps=   88 RMS= 0.69169E-02 Markov E=    -121.013757177889     t=     3325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55049 E=    -119.972437157644     steps=   96 RMS= 0.62481E-02 Markov E=    -121.013757177889     t=     3326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55050 E=    -121.014972969031     steps=   76 RMS= 0.50108E-02 Markov E=    -121.013757177889     t=     3326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55051 E=    -120.135395688195     steps=  143 RMS= 0.55327E-02 Markov E=    -121.014972969031     t=     3326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55052 E=    -120.369689969227     steps=  100 RMS= 0.75193E-02 Markov E=    -121.014972969031     t=     3326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55053 E=    -119.693431957588     steps=  131 RMS= 0.70053E-02 Markov E=    -121.014972969031     t=     3326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55054 E=    -121.007424268703     steps=   66 RMS= 0.73875E-02 Markov E=    -121.014972969031     t=     3326.3
guidesymopt> initial guidesym value for identity orientation=    -20.43165760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68657184    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68657184     iterations=    19 aa    -0.114241         1.02119        -1.25840    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68657184     iterations=    16 aa     -1.01189        0.126570         1.19366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34619399     iterations=     8 aa     -2.22466       -0.238117        -1.94225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36088209     iterations=    10 aa     0.374233       -0.223452        0.840970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16386118     iterations=     6 aa    -0.181006         2.81430        0.887236    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.56228898     iterations=     8 aa     0.841439        -2.60909         1.08219    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.56228898     iterations=     9 aa     -2.18128         1.54408        -1.01227    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56175141     iterations=    12 aa    -0.414995         1.36263        -1.57699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95920934     iterations=    24 aa     -1.47880         1.61011       -0.681964E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49931666     iterations=     9 aa     0.239223        -1.05716       -0.195608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09330058     iterations=    11 aa     0.308625        0.131615        -1.27403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24181233     iterations=     6 aa     0.211204        0.926971E-02    0.392553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55361610     iterations=    12 aa    -0.869237       -0.520083       -0.641886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34619399     iterations=    14 aa      1.60864        -1.09229         1.43685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23715227     iterations=     7 aa      1.61412        0.617655       -0.523370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55361610     iterations=     9 aa      1.52357       -0.768271         3.07519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56175141     iterations=    11 aa    -0.736935        -2.38994        -1.80443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27905249     iterations=    16 aa    -0.669274        0.537235         1.93247    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.56228898     iterations=    13 aa     -2.44890        0.391040       -0.675263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34619399     iterations=    13 aa    -0.391418        -1.66631       -0.300081    
guidesymopt> BEST orientation guidesym value     -21.56228898     for aa     0.8414388413        -2.609091229         1.082194092     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0074243     RMS=    0.7387458188E-02
guidesymcheck> mean and sd:         0.3576850142        0.3490917568 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.4597295948        1.4597295948       -3.6066669885
      29        1.6027591046        1.6027591046       -3.7490845728
guidesymcheck> suggest replacing atom       29 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55055 E=     -119.8200568078 steps=   83 RMS= 0.66687E-02                               t=     3326.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55056 E=     -120.5340326679 steps=   76 RMS= 0.76955E-02                               t=     3326.4
guidesymcheck> mean and sd:         0.3660076274        0.3635823925 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5822257249        2.7539940235       -3.7400120105
      47        1.6223383995        2.9262920441       -3.2928300752
guidesymcheck> suggest replacing atom       47 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55057 E=     -121.0147890826 steps=   52 RMS= 0.54225E-02                               t=     3326.4
guidesymcheck> suggest replacing atom       24 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55058 E=     -119.8973215353 steps=   78 RMS= 0.75596E-02                               t=     3326.5
guidesymcheck> new minimum improves the energy from     -121.0074243     to     -121.0147891    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55059 E=    -120.620719303282     steps=   93 RMS= 0.57079E-02 Markov E=    -121.014789082623     t=     3326.5
guidesymopt> initial guidesym value for identity orientation=    -20.37015725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46322328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26864454     iterations=    16 aa    -0.861268         1.73495        -1.48608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69632287     iterations=    12 aa     -1.01300       -0.962766         2.67856    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69632287     iterations=    19 aa      2.05202         1.73734         1.38862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82864387     iterations=    15 aa     -2.09799        -1.74819         1.41090    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82864387     iterations=    10 aa     -2.09269        0.773757        0.500904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69632287     iterations=    15 aa    -0.126828         1.03072        -1.29346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00878612     iterations=    11 aa    -0.331248         1.81377        -1.06278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22035249     iterations=     5 aa      1.85772       -0.243215        -1.24407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56020238     iterations=    10 aa    -0.432671         1.27565        -1.50341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44369900     iterations=    13 aa     0.473531E-01     2.16581         1.23540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13942432     iterations=    11 aa    -0.959739        -2.72545       -0.527047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24055698     iterations=    15 aa      1.69417        0.682295        -1.89815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46322328     iterations=    12 aa      2.27185        -2.17091       -0.845710E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18132545     iterations=     8 aa    -0.691755        -1.74651         1.27335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26864454     iterations=     8 aa     0.917624         1.46992         1.71927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47153965     iterations=     8 aa    -0.653646         1.48625        -2.70739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69632287     iterations=    10 aa     -1.08920       -0.276557         1.80674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69632287     iterations=    13 aa    -0.747274        0.603447        0.117346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12692784     iterations=    16 aa      1.32448        0.559318        -1.34190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24055698     iterations=    12 aa      1.39523        -1.18460         1.22217    
guidesymopt> BEST orientation guidesym value     -20.82864387     for aa     -2.092686440        0.7737571503        0.5009035964     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6207193     RMS=    0.5707942588E-02
guidesymcheck> mean and sd:         0.4599387960        0.3463578353 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4607300823        0.3908768231 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7087366815        2.4253506050       -3.5068406867
      29        1.9698439652        2.1833091223       -3.7974701731
guidesymcheck> suggest replacing atom       29 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55060 E=     -118.9497711852 steps=   58 RMS= 0.67497E-02                               t=     3326.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55061 E=     -118.9263982760 steps=   59 RMS= 0.67894E-02                               t=     3326.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55062 E=    -119.205183441115     steps=  132 RMS= 0.75802E-02 Markov E=    -120.620719303282     t=     3326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55063 E=    -120.322390808514     steps=  135 RMS= 0.76243E-02 Markov E=    -120.620719303282     t=     3326.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55064 E=    -119.279483538894     steps=   69 RMS= 0.66814E-02 Markov E=    -120.620719303282     t=     3326.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55065 E=    -119.754532551685     steps=  166 RMS= 0.78496E-02 Markov E=    -120.620719303282     t=     3326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55066 E=    -120.635043862285     steps=   69 RMS= 0.68189E-02 Markov E=    -120.620719303282     t=     3327.0
guidesymopt> initial guidesym value for identity orientation=    -20.30887339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42634394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02549745     iterations=    10 aa     0.338645        0.220711       -0.919822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28526360     iterations=     8 aa     -1.03977         1.58418        -1.29941    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51411523     iterations=     7 aa     0.593851         2.09510         1.11019    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86630165     iterations=    16 aa      1.00597       -0.132601         1.23365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79899377     iterations=    11 aa      2.11829       -0.637207        0.502406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79899377     iterations=    15 aa      1.09341         1.06394        -2.87439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79899377     iterations=    16 aa     0.992585         1.08913        -2.78196    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13841720     iterations=     8 aa    -0.524300        0.956854         2.76416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57344526     iterations=    13 aa    -0.780419        0.977529       -0.898102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28526360     iterations=     7 aa     -1.30720        -1.37172         1.29912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51411523     iterations=     8 aa     -1.17158       -0.912558E-01   -0.567789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24178671     iterations=    11 aa     -1.68230       -0.234964       -0.276833    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79899377     iterations=    18 aa      2.08784       -0.709623        0.463143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24178671     iterations=     8 aa    -0.941533         2.04282        -1.98230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20317526     iterations=     8 aa    -0.425670       -0.491985        0.998212E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24352704     iterations=    17 aa     -1.51261         1.25322        -2.17427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51411523     iterations=    22 aa     0.309414E-01    -1.44488         2.05757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79899377     iterations=     8 aa      1.21308        -1.81253       -0.280932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79899377     iterations=    11 aa      2.14624       -0.565151        0.540643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42634394     iterations=    15 aa      3.09974        0.988761E-01   -0.690433E-01
guidesymopt> BEST orientation guidesym value     -21.13841720     for aa    -0.5243003333        0.9568541354         2.764157373     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6350439     RMS=    0.6818901270E-02
guidesymcheck> mean and sd:         0.4291410310        0.4019613245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.7038375397        1.7038375397       -3.7380630961
guidesymcheck> mean and sd:         0.4131973167        0.3773469062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6317769474        3.2123570511       -3.7934202973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55067 E=    -119.969777595857     steps=   96 RMS= 0.65927E-02 Markov E=    -120.635043862285     t=     3327.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55068 E=    -120.636527184274     steps=   56 RMS= 0.67715E-02 Markov E=    -120.635043862285     t=     3327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55069 E=    -119.747759805697     steps=   85 RMS= 0.67624E-02 Markov E=    -120.636527184274     t=     3327.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55070 E=    -119.996772975354     steps=   88 RMS= 0.59026E-02 Markov E=    -120.636527184274     t=     3327.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55071 E=    -119.967914932152     steps=  142 RMS= 0.64545E-02 Markov E=    -120.636527184274     t=     3327.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55072 E=    -119.196032508990     steps=   91 RMS= 0.77750E-02 Markov E=    -120.636527184274     t=     3327.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55073 E=    -120.178349400222     steps=   69 RMS= 0.75209E-02 Markov E=    -120.636527184274     t=     3327.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55074 E=    -120.636938226903     steps=   59 RMS= 0.51063E-02 Markov E=    -120.636527184274     t=     3327.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55075 E=    -120.125688820886     steps=  125 RMS= 0.69127E-02 Markov E=    -120.636938226903     t=     3327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55076 E=    -118.889983934065     steps=  102 RMS= 0.77320E-02 Markov E=    -120.636938226903     t=     3327.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55077 E=    -119.942138412491     steps=  104 RMS= 0.72937E-02 Markov E=    -120.636938226903     t=     3327.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55078 E=    -119.812398186257     steps=   99 RMS= 0.76372E-02 Markov E=    -120.636938226903     t=     3327.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55079 E=    -119.856974703700     steps=   85 RMS= 0.51997E-02 Markov E=    -120.636938226903     t=     3327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55080 E=    -119.857120288331     steps=   91 RMS= 0.58799E-02 Markov E=    -120.636938226903     t=     3327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55081 E=    -119.868674377298     steps=  111 RMS= 0.74734E-02 Markov E=    -120.636938226903     t=     3327.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55082 E=    -120.355852710306     steps=  110 RMS= 0.62957E-02 Markov E=    -120.636938226903     t=     3327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55083 E=    -120.740369633121     steps=   69 RMS= 0.63503E-02 Markov E=    -120.636938226903     t=     3327.9
guidesymopt> initial guidesym value for identity orientation=    -20.36367451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70482843    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32409773     iterations=    10 aa     0.654091        -1.53993        -1.83274    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77575904     iterations=    11 aa    -0.462142        0.834485         1.88741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63719320     iterations=    14 aa    -0.628885         2.26519         1.55725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33717144     iterations=    11 aa    -0.299166         2.04198        -1.34116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63719320     iterations=    11 aa    -0.383806        -1.24828         1.24140    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77575904     iterations=     9 aa     -2.38468       -0.657112       -0.758413    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00171491     iterations=    12 aa     -1.52626        -1.87014        0.297392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13922337     iterations=     8 aa     0.359341         1.55979        0.596512    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00171491     iterations=    14 aa     -2.24931       -0.842169       -0.196014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32645262     iterations=    14 aa     0.352205        -2.20350         1.89328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21734166     iterations=    16 aa      2.06765        0.614240E-01    -1.82686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63719320     iterations=    14 aa     -1.15193       -0.395171       -0.395475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66417794     iterations=    10 aa    -0.712212         2.12432       -0.159074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66417794     iterations=    17 aa     -1.85667         1.33499        0.511442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93322349     iterations=     7 aa    -0.403733        0.957493       -0.924563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93322349     iterations=    11 aa     -1.10440       -0.430009         1.87091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70482843     iterations=     6 aa    -0.807988        -1.04144        -2.43030    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00171491     iterations=    24 aa     -1.08300        -2.20352        0.501507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32645262     iterations=     9 aa     -1.00635        -1.51879        0.962988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26602050     iterations=    13 aa     -1.32917        -1.31172       -0.584342    
guidesymopt> BEST orientation guidesym value     -21.00171491     for aa     -1.526261758        -1.870139621        0.2973924388     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7403696     RMS=    0.6350285533E-02
guidesymcheck> mean and sd:         0.5031785968        0.5165206535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.3860867089        2.3860867089       -3.5865273701
guidesymcheck> mean and sd:         0.4724220768        0.4216618637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55084 E=    -120.445201286682     steps=   54 RMS= 0.69718E-02 Markov E=    -120.740369633121     t=     3328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55085 E=    -119.107253535017     steps=   91 RMS= 0.56118E-02 Markov E=    -120.740369633121     t=     3328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55086 E=    -120.122175167045     steps=   67 RMS= 0.62433E-02 Markov E=    -120.740369633121     t=     3328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55087 E=    -120.566071487208     steps=   65 RMS= 0.73784E-02 Markov E=    -120.740369633121     t=     3328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55088 E=    -120.652728828289     steps=   90 RMS= 0.62248E-02 Markov E=    -120.740369633121     t=     3328.2
guidesymopt> initial guidesym value for identity orientation=    -20.16105501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77597421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71858553     iterations=    12 aa    -0.163890         1.08918        -1.26868    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17814548     iterations=     9 aa     0.208389E-01   -0.469951         2.00815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58134764     iterations=    16 aa     0.724501       -0.610818        0.162963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37011427     iterations=    13 aa    -0.124818        0.385555        -1.80298    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09512269     iterations=    13 aa     -2.21787       -0.956213       -0.123056    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58779168     iterations=     8 aa      1.91630        0.833114       -0.599091    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28904868     iterations=    21 aa      1.40647        0.864394        0.533110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58134764     iterations=     9 aa      1.03965       -0.199821E-01     1.41283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71858553     iterations=    18 aa      1.89452       -0.984225        0.286396    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77597421     iterations=    14 aa     0.744226        -2.40623        0.889155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77597421     iterations=    14 aa     0.985559       -0.171478        -2.04552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44365670     iterations=     8 aa     0.655038       -0.597315        0.614902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77597421     iterations=    11 aa     0.769830        0.364463       -0.907397    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09512269     iterations=    10 aa     0.777337       -0.337708        -1.80476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37011427     iterations=    16 aa    -0.247016        0.269808       -0.957387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30919453     iterations=    13 aa     0.988548        -1.51216        0.997484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58779168     iterations=    13 aa     -2.07288         1.68225         1.64817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17814548     iterations=     5 aa    -0.124993       -0.406513         1.33490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34198369     iterations=     7 aa    -0.487371         2.51917         1.50728    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09512269     iterations=     9 aa     0.781974       -0.145622        -1.38009    
guidesymopt> BEST orientation guidesym value     -21.09512269     for aa     0.7819743429       -0.1456219844        -1.380089735     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6527288     RMS=    0.6224838830E-02
guidesymcheck> mean and sd:         0.4835272755        0.5079761477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.5958305606        2.5958305606       -3.5665553643
guidesymcheck> mean and sd:         0.4988108980        0.5047936405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.0806961558        2.7222687802       -3.5402229233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55089 E=    -121.040306427284     steps=  123 RMS= 0.74304E-02 Markov E=    -120.652728828289     t=     3328.3
guidesymopt> initial guidesym value for identity orientation=    -20.40388239    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80928585    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99693511     iterations=     7 aa      1.88450        -1.20134        0.181650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01032240     iterations=    14 aa     -1.80837        -1.62336        0.187392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65206911     iterations=    11 aa    -0.237582        -1.12934        0.870099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21699743     iterations=     9 aa     -1.58728        -1.58352         1.61102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65867424     iterations=    15 aa      1.43163        0.193959         2.00485    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80928585     iterations=    11 aa     -2.20672        -1.52633         1.30405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80928585     iterations=    13 aa    -0.537454        -1.05940        -2.28537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34071453     iterations=     8 aa     -1.70360        0.852701        -1.98486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29055690     iterations=    14 aa     0.171498        -2.16711        -1.99866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38834968     iterations=    13 aa     0.543418E-01     1.87579       -0.894868E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29055690     iterations=    11 aa      1.53323        0.742475        0.773145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65867424     iterations=    12 aa      1.48868        0.865729         2.60056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31854620     iterations=    19 aa     -2.99741        0.627786         1.15425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34071453     iterations=    10 aa     0.502431        -1.65976         1.60170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80928585     iterations=    14 aa     -2.39214       -0.665958         1.06858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61691026     iterations=     9 aa     -1.62974        -1.53551       -0.117991E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65206911     iterations=    10 aa    -0.711510       -0.855517        0.287839E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46846462     iterations=    14 aa     -3.20488        0.219757        0.325326E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73079517     iterations=    10 aa     -1.99584         1.96421         1.39786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46846462     iterations=    11 aa    -0.380388E-01    0.983921E-01    -2.82079    
guidesymopt> BEST orientation guidesym value     -21.01032240     for aa     -1.808365592        -1.623363596        0.1873923789     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0403064     RMS=    0.7430365247E-02
guidesymcheck> mean and sd:         0.5420151718        0.6204196265 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        2.6962959146        2.6962959146       -3.6343541266
      24        2.9492941984        2.9492941984       -3.7932312754
guidesymcheck> suggest replacing atom       24 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55090 E=     -121.0406398327 steps=   48 RMS= 0.57302E-02                               t=     3328.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55091 E=     -120.2881787823 steps=   87 RMS= 0.48427E-02                               t=     3328.4
guidesymcheck> mean and sd:         0.4775871668        0.4650630352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0189846819        3.3834529443       -3.6594468609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55092 E=    -119.796210988483     steps=   94 RMS= 0.61579E-02 Markov E=    -121.040306427284     t=     3328.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55093 E=    -120.255269598980     steps=   97 RMS= 0.73301E-02 Markov E=    -121.040306427284     t=     3328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55094 E=    -121.198405062914     steps=   64 RMS= 0.71077E-02 Markov E=    -121.040306427284     t=     3328.5
guidesymopt> initial guidesym value for identity orientation=    -20.35477428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11231662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20922638     iterations=    19 aa     0.377842        -1.95721        0.743264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39135680     iterations=    16 aa      2.32442       -0.731075        -1.67965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42706988     iterations=    12 aa     -1.39826        0.962093         1.60219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53399019     iterations=     7 aa     0.332434         1.16722         1.11043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36656850     iterations=     8 aa     -1.08936        0.849952       -0.957422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63924627     iterations=    12 aa     0.183763       -0.972368        -1.08115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34223304     iterations=     6 aa      1.04993        -1.60935         1.97591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48629140     iterations=    14 aa     0.510955E-01   -0.124357         2.82411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00582478     iterations=    16 aa     -1.47920        -1.98564        0.387227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55439026     iterations=     8 aa     -2.48434       -0.202564E-01     1.16596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20922638     iterations=     6 aa      1.43157        0.213070        -1.79488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13500296     iterations=    11 aa    -0.208320         2.06340        -1.32223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42827964     iterations=    10 aa     -1.25942         1.80142       -0.405790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30730493     iterations=    10 aa     -1.33189        0.860265       -0.768510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63924627     iterations=    10 aa      1.05901        0.956205E-01     1.62942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57477047     iterations=     7 aa     -2.77059       -0.919084        0.649370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63924627     iterations=    13 aa      1.08986        0.499456         2.22999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57477047     iterations=     8 aa    -0.942523         2.52286       -0.186510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47715488     iterations=    15 aa     0.640542         1.99323        0.466559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30730493     iterations=    10 aa      1.60933        0.313371E-01    0.165192    
guidesymopt> BEST orientation guidesym value     -21.11231662     for aa     0.4500076924         1.074133647        -2.255188539     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1984051     RMS=    0.7107715347E-02
guidesymcheck> mean and sd:         0.4687843314        0.4234209938 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.2903436105        2.2903436105       -3.6646927329
guidesymcheck> mean and sd:         0.4815418824        0.4725609318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.8944097724        5.1847533829       -3.6646927329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55095 E=    -120.280568635510     steps=  125 RMS= 0.77103E-02 Markov E=    -121.198405062914     t=     3328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55096 E=    -119.229408481143     steps=   92 RMS= 0.77330E-02 Markov E=    -121.198405062914     t=     3328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55097 E=    -121.277874275125     steps=   65 RMS= 0.66190E-02 Markov E=    -121.198405062914     t=     3328.7
guidesymopt> initial guidesym value for identity orientation=    -20.52336756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21621141    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52109363     iterations=    15 aa    -0.471334         1.19193         1.37980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34457430     iterations=    15 aa      1.23385         1.97572       -0.238490    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34958165     iterations=     9 aa     -1.47466       -0.645006        0.108542    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48622492     iterations=    13 aa    -0.328432       -0.508014         1.18603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53828189     iterations=    13 aa     -1.45459       -0.979161        -1.34207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70601897     iterations=    15 aa      1.79062         2.46730       -0.102523E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21621141     iterations=    26 aa     -1.35016        -2.26423        -1.28965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68848320     iterations=    13 aa      1.30760         1.46824        0.363663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47083998     iterations=     6 aa     -1.83211        0.543147       -0.892300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61890624     iterations=    14 aa    -0.414170         1.92799       -0.459327    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21621141     iterations=    19 aa      1.06951        0.989023        -2.89365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59866784     iterations=    11 aa      1.19640        -2.74786        0.312074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68848320     iterations=    20 aa      2.04680       -0.423018       -0.989153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18836629     iterations=     8 aa      1.12412         1.50670        -1.85947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53828189     iterations=     9 aa    -0.872869        -1.37002       -0.727916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75850422     iterations=    13 aa     -1.01606        0.170836        -1.79885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75850422     iterations=    12 aa    -0.991350        0.833270        -2.73066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68848320     iterations=    17 aa     -1.06564       -0.540304       -0.172286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53828189     iterations=    10 aa    -0.868554         1.41336         1.01079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64127244     iterations=     8 aa      2.20367         1.53561        -1.36414    
guidesymopt> BEST orientation guidesym value     -21.21621141     for aa     -1.350162751        -2.264233213        -1.289653309     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2778743     RMS=    0.6618971602E-02
guidesymcheck> mean and sd:         0.4293774791        0.3568021518 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4168700731        0.3453552346 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55098 E=    -119.600666582518     steps=  113 RMS= 0.74248E-02 Markov E=    -121.277874275125     t=     3328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55099 E=    -121.183924282069     steps=   87 RMS= 0.64657E-02 Markov E=    -121.277874275125     t=     3328.9
guidesymopt> initial guidesym value for identity orientation=    -20.52902225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66995980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34558563     iterations=    19 aa      1.40513         1.02322        -1.28917    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66995980     iterations=    12 aa     0.704286E-01   -0.970590E-01     2.00495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61771805     iterations=    12 aa    -0.352740E-01    0.896814         2.19970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50575863     iterations=    20 aa     -1.01412        -1.21553        -2.12731    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73359340     iterations=     7 aa      1.20249         1.54400         1.33629    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73359340     iterations=    11 aa     0.141560E-01    -2.36184        -1.98592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66995980     iterations=    26 aa     0.576296        -3.17420       -0.857954E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73359340     iterations=     7 aa    -0.630015         1.58008        -1.84823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34558563     iterations=    14 aa    -0.896465        -1.34580       -0.762989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59722734     iterations=    10 aa      1.14898         1.83431        0.828711    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73359340     iterations=    15 aa      1.29712         1.41620         1.23177    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76264980     iterations=     9 aa    -0.856518E-01    0.488916        -1.40578    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86415884     iterations=    16 aa    -0.345295       -0.849969        0.636517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34558563     iterations=    10 aa     -1.69925       -0.704256        -1.63050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25040318     iterations=    10 aa     -1.50413        0.620451        -1.22060    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49674413     iterations=    14 aa      1.31362        0.267708         1.23056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34558563     iterations=    16 aa     0.115310         1.57255        0.410028E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78351925     iterations=    10 aa     0.287570        -2.26372        0.948607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79296418     iterations=    15 aa     0.590614        0.817398        0.573640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50104494     iterations=    12 aa     0.247259       -0.971686        -1.11073    
guidesymopt> BEST orientation guidesym value     -20.86415884     for aa    -0.3452946399       -0.8499690209        0.6365173039     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1839243     RMS=    0.6465665050E-02
guidesymcheck> mean and sd:         0.5319815695        0.4052456775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1645689292        2.1645689292       -3.4860831831
guidesymcheck> mean and sd:         0.5070382678        0.3743760135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8605265310        2.7353246579       -3.6438684781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55100 E=    -121.305757195086     steps=   72 RMS= 0.73319E-02 Markov E=    -121.183924282069     t=     3328.9
guidesymopt> initial guidesym value for identity orientation=    -20.51213510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16198275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78725321     iterations=    26 aa     0.974522        -1.61817        -3.22580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46029733     iterations=     9 aa     -1.81925        0.752382        0.770440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30296930     iterations=    17 aa      1.18584        -1.24771         1.37570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35121769     iterations=    11 aa    -0.566239         1.15121         1.50871    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16198275     iterations=    18 aa      1.08190        -1.93001       -0.317425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57426907     iterations=    15 aa     0.407468        -2.83247        -1.70343    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16198275     iterations=    12 aa      1.66566        -1.43024        0.749156E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36498967     iterations=     8 aa     -1.87044        -1.12959         1.34836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78580908     iterations=    16 aa     0.853628E-01     1.03837         1.39445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12614388     iterations=     8 aa     -1.55427        0.635499        -1.24341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26887311     iterations=     6 aa    -0.856589        -2.11707         1.27840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28365194     iterations=    11 aa     -2.75431        0.126193        0.528687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38186723     iterations=     9 aa      1.39356         1.77915       -0.363566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57022842     iterations=     9 aa     0.882552         1.88921         1.63807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49091770     iterations=    10 aa    -0.111198        -1.09084        -1.72020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56394727     iterations=     7 aa      1.96689        -1.57343        -1.66946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25713682     iterations=    10 aa     -2.06557        -1.59800       -0.292990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80089398     iterations=    11 aa     0.360133        -1.03130         1.96297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46029733     iterations=    14 aa      1.50461        0.288820         1.94311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28365194     iterations=     6 aa     0.609827        0.469883         2.98968    
guidesymopt> BEST orientation guidesym value     -21.16198275     for aa      2.206333333       -0.5050885558        0.6073519064     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3057572     RMS=    0.7331894779E-02
guidesymcheck> mean and sd:         0.4589387674        0.3993668787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8986399405        1.8986399405       -3.7820936661
guidesymcheck> mean and sd:         0.4165623404        0.3321997602 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.4332316031        1.9148522221       -3.3761192036
       5        1.5411964446        2.6717451710       -3.6624842604
guidesymcheck> suggest replacing atom        5 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55101 E=     -121.1542807082 steps=   91 RMS= 0.68529E-02                               t=     3329.0
guidesymcheck> suggest replacing atom        2 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55102 E=     -120.0318369360 steps=   63 RMS= 0.62739E-02                               t=     3329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55103 E=    -119.117384571568     steps=  188 RMS= 0.69405E-02 Markov E=    -121.305757195086     t=     3329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55104 E=    -121.374235961200     steps=   88 RMS= 0.79021E-02 Markov E=    -121.305757195086     t=     3329.2
guidesymopt> initial guidesym value for identity orientation=    -20.42708534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55362465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85034923     iterations=    16 aa     0.840285        0.484882       -0.256784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76478366     iterations=     8 aa    -0.130386       -0.968899         1.12984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55362465     iterations=     8 aa    -0.144284       -0.534565E-01    -1.81977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35746254     iterations=     7 aa     0.723303       -0.261367        0.149590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98477097     iterations=    10 aa    -0.602071        -1.48478        -1.30673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66150510     iterations=     8 aa    -0.643254E-01     2.45945         1.94680    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85935105     iterations=    19 aa     0.236340         1.12281         1.44026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55362465     iterations=    11 aa     0.182062       -0.769884E-01     2.94441    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21329144     iterations=    17 aa      2.23417         1.28323         1.32542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43718198     iterations=    19 aa     0.510184E-01   -0.585032E-01    -1.78180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76478366     iterations=    10 aa    -0.601978       -0.697855        0.611412E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59982806     iterations=    13 aa      1.87628        0.761435       -0.250664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61516029     iterations=    15 aa    -0.437781        0.874862         1.70499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85034923     iterations=     8 aa     0.971744        0.221947       -0.805434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55155175     iterations=     7 aa     0.971270        0.847336         2.53197    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36436854     iterations=    14 aa     0.716184         1.39883       -0.678886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50942770     iterations=     8 aa     0.649098       -0.459047        0.229760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66019483     iterations=    11 aa    -0.434407       -0.977589        -1.84705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25493907     iterations=     9 aa     -2.93250       -0.262728        -1.21354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66019483     iterations=     8 aa     0.490632       -0.765149       -0.288628E-01
guidesymopt> BEST orientation guidesym value     -21.21329144     for aa      2.234173432         1.283225234         1.325419042     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3742360     RMS=    0.7902116849E-02
guidesymcheck> mean and sd:         0.4453417266        0.3668206726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5585871694        1.5585871694       -3.6206850083
guidesymcheck> mean and sd:         0.4140995008        0.3102469290 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55105 E=    -119.719586466982     steps=  119 RMS= 0.63717E-02 Markov E=    -121.374235961200     t=     3329.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55106 E=    -121.251714381384     steps=   56 RMS= 0.73330E-02 Markov E=    -121.374235961200     t=     3329.4
guidesymopt> initial guidesym value for identity orientation=    -20.49973489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56643742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46446323     iterations=     6 aa      2.22492         1.30725        0.921800E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20441474     iterations=     6 aa    -0.613067         1.57059        0.514762E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75813232     iterations=     7 aa     -1.76159         1.38702        0.247380    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21495118     iterations=    13 aa    -0.271490        0.971732       -0.935236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37632545     iterations=    16 aa     -1.14293        0.796833         1.43375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64527285     iterations=    11 aa      2.22930         1.93382        0.592222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56804649     iterations=    15 aa     -1.48689         1.66337         1.95690    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98199156     iterations=    12 aa      1.07213       -0.895257         2.88691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75813232     iterations=    12 aa      1.07809        0.180407         1.94663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56643742     iterations=     7 aa     0.395172        -3.06168        0.152685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75813232     iterations=    11 aa     -2.01230         1.04820        0.447060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34607865     iterations=     8 aa     -2.26818        0.473216         2.17094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98199156     iterations=    11 aa     -1.25511         2.27348         1.18613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39930580     iterations=     9 aa     0.712086        0.550472        -1.91158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98199156     iterations=     9 aa    -0.827124       -0.406716       -0.710095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69826869     iterations=    13 aa     -1.51819        0.624090       -0.476155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59567289     iterations=     9 aa     -1.71306        0.969797       -0.102430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44426533     iterations=    10 aa    -0.521292       -0.548126        -2.60771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34607865     iterations=    12 aa     -1.28855         1.35253         1.46507    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56643742     iterations=     8 aa     0.119619       -0.826486E-02    -1.34228    
guidesymopt> BEST orientation guidesym value     -21.21495118     for aa    -0.2714895819        0.9717322257       -0.9352360485     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2517144     RMS=    0.7333002989E-02
guidesymcheck> mean and sd:         0.4410790634        0.3011643236 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4443503818        0.3124905435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55107 E=    -118.877657986710     steps=   78 RMS= 0.79425E-02 Markov E=    -121.251714381384     t=     3329.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55108 E=    -121.455910329109     steps=   77 RMS= 0.68371E-02 Markov E=    -121.251714381384     t=     3329.5
guidesymopt> initial guidesym value for identity orientation=    -20.49936281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53218881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64052602     iterations=     6 aa    -0.988378       -0.600760       -0.173955E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32172421     iterations=     9 aa      1.47124         1.03148        -1.60721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16778694     iterations=     8 aa     -1.53497        -2.13196        0.504922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53218881     iterations=     8 aa     0.524198E-01   -0.385854E-01    -2.14158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50456574     iterations=    12 aa     0.291032       -0.634855        -1.25617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40410165     iterations=    13 aa     -1.61219       -0.456196       -0.220124    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75750498     iterations=    13 aa    -0.669602       -0.991822        -2.36644    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10713013     iterations=     7 aa    -0.952928        0.240744        0.807551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73254623     iterations=     7 aa     0.573347       -0.984989         2.34507    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10713013     iterations=     9 aa    -0.216382        -2.39981        -1.03021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80156840     iterations=    12 aa      1.34748        -1.34689        -1.13418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22034081     iterations=     7 aa      2.59805       -0.869742        0.974687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87127358     iterations=     9 aa      1.19604       -0.325430E-01    -2.01698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52543047     iterations=     8 aa    -0.375123       -0.534641        -2.14472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30844885     iterations=     7 aa     0.176208         1.71759       -0.665284    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10713013     iterations=     9 aa     -1.01516        0.511583E-01     1.16787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73254623     iterations=     9 aa      1.38093         1.80561        0.100658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78920705     iterations=    12 aa    -0.562286        -1.07963        -2.41166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63958221     iterations=    13 aa    -0.339234        -1.88893        -1.35228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80156840     iterations=    11 aa    -0.536403         1.68032        -2.03064    
guidesymopt> BEST orientation guidesym value     -21.10713013     for aa     -1.015160812        0.5115832649E-01     1.167866830     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4559103     RMS=    0.6837097906E-02
guidesymcheck> mean and sd:         0.4234084868        0.3195317943 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4198631496        0.3203272088 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55109 E=    -120.869556237594     steps=  140 RMS= 0.51614E-02 Markov E=    -121.455910329109     t=     3329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55110 E=    -120.810843653843     steps=   67 RMS= 0.60295E-02 Markov E=    -121.455910329109     t=     3329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55111 E=    -121.455054103462     steps=   77 RMS= 0.64981E-02 Markov E=    -121.455910329109     t=     3329.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55112 E=    -121.454963414570     steps=   58 RMS= 0.72247E-02 Markov E=    -121.455054103462     t=     3329.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55113 E=    -120.419643364570     steps=   99 RMS= 0.48533E-02 Markov E=    -121.454963414570     t=     3329.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55114 E=    -121.284345478688     steps=  107 RMS= 0.77736E-02 Markov E=    -121.454963414570     t=     3329.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55115 E=    -120.746679998433     steps=   92 RMS= 0.70274E-02 Markov E=    -121.454963414570     t=     3329.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55116 E=    -120.180776108795     steps=  120 RMS= 0.57356E-02 Markov E=    -121.454963414570     t=     3330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55117 E=    -120.811398664823     steps=   90 RMS= 0.70887E-02 Markov E=    -121.454963414570     t=     3330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55118 E=    -121.455549653454     steps=   61 RMS= 0.68676E-02 Markov E=    -121.454963414570     t=     3330.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55119 E=    -121.252475869895     steps=  105 RMS= 0.63267E-02 Markov E=    -121.455549653454     t=     3330.1
guidesymopt> initial guidesym value for identity orientation=    -20.50170870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71633973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64723823     iterations=    18 aa     0.985908        -1.34979        0.794241    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92364476     iterations=    19 aa     0.463193       -0.731916       -0.386902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72689920     iterations=    21 aa     -2.25993        -1.07595        0.821406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50352859     iterations=    14 aa     -1.79612       -0.841146        0.554019    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16496272     iterations=    16 aa     -1.02502        -2.37169        -1.24350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44330061     iterations=     9 aa     -1.59448        -2.11565        0.534623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71633973     iterations=    11 aa     -1.38633        -2.65006        0.814321E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92364476     iterations=    24 aa     -1.86257         1.32945        0.188233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98776754     iterations=    17 aa     0.907553         2.02824        0.331366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98776754     iterations=    16 aa     -1.09351        0.805451        -2.66575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89685853     iterations=    10 aa     -1.81757       -0.989572       -0.197487    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16496272     iterations=    17 aa     -1.04702       -0.195689         1.65300    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16496272     iterations=     8 aa      2.19126       -0.540548        0.520420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03529895     iterations=    14 aa    -0.888099         1.00390         2.25214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53701692     iterations=     9 aa      1.29400        0.800981        -2.34658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98776754     iterations=    24 aa      1.37860         1.71764        0.475635E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70533381     iterations=    11 aa     -1.73607        0.974475       -0.591571E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92364476     iterations=    21 aa     -1.95640        -2.14341         1.32910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72689920     iterations=    13 aa     0.536112       -0.636030       -0.825893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98776754     iterations=    12 aa     -1.10836         2.26998         1.18236    
guidesymopt> BEST orientation guidesym value     -21.16496272     for aa     -1.047021422       -0.1956891283         1.652997794     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2524759     RMS=    0.6326741591E-02
guidesymcheck> mean and sd:         0.4285346166        0.2766675748 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4475805461        0.3242933886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8358642641        3.0832139083       -3.8095986688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55120 E=    -121.251910557577     steps=   88 RMS= 0.69254E-02 Markov E=    -121.252475869895     t=     3330.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55121 E=    -120.505836878869     steps=   96 RMS= 0.78399E-02 Markov E=    -121.251910557577     t=     3330.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55122 E=    -119.025563509748     steps=   79 RMS= 0.65088E-02 Markov E=    -121.251910557577     t=     3330.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55123 E=    -119.997482599551     steps=   87 RMS= 0.73736E-02 Markov E=    -121.251910557577     t=     3330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55124 E=    -119.948319154107     steps=   76 RMS= 0.69858E-02 Markov E=    -121.251910557577     t=     3330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55125 E=    -121.251277766551     steps=   63 RMS= 0.78001E-02 Markov E=    -121.251910557577     t=     3330.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55126 E=    -120.881489361167     steps=   70 RMS= 0.72840E-02 Markov E=    -121.251277766551     t=     3330.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55127 E=    -119.870836170217     steps=  116 RMS= 0.68756E-02 Markov E=    -121.251277766551     t=     3330.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55128 E=    -121.251939407175     steps=   54 RMS= 0.65717E-02 Markov E=    -121.251277766551     t=     3330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55129 E=    -120.944896626110     steps=   71 RMS= 0.74168E-02 Markov E=    -121.251939407175     t=     3330.6
guidesymopt> initial guidesym value for identity orientation=    -20.46223417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83217196    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50685814     iterations=     8 aa    -0.612317        -1.43083        -1.92744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67754339     iterations=     7 aa     -2.25271        -1.97901       -0.485134E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26758678     iterations=     6 aa     -2.38207       -0.606891        -1.73485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77672436     iterations=     8 aa      1.39960        -1.31928        -1.08593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67754339     iterations=    20 aa     0.157720       -0.222245E-02    -1.51215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51937196     iterations=     9 aa     -2.35239        -1.08803        -1.13016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67754339     iterations=     8 aa      3.20913        0.572945        0.125433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37584945     iterations=    20 aa     -1.57689        0.185407        -1.72529    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98002516     iterations=    10 aa     -1.02382       -0.270616         1.79108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52673406     iterations=     8 aa    -0.382163        0.166679        0.836561E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87040924     iterations=    12 aa    -0.596893         1.04458         2.11996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62429675     iterations=    14 aa      1.67532        -1.90250        -1.55999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87040924     iterations=    12 aa     0.506641        0.821200        0.182869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39996814     iterations=     8 aa    -0.448755E-01    0.755942         2.70622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58339220     iterations=    14 aa      1.99882         2.11197       -0.769572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24884797     iterations=     7 aa     -1.23013         2.48933       -0.558839    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98002516     iterations=     7 aa    -0.998547       -0.596426E-01     1.43096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62429675     iterations=    13 aa      2.12363       -0.300426       -0.866899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46696938     iterations=    12 aa     -1.26566        0.643438        0.488931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52673406     iterations=     7 aa    -0.340574       -0.485614         2.76989    
guidesymopt> BEST orientation guidesym value     -20.98002516     for aa     -1.023822243       -0.2706163974         1.791080090     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9448966     RMS=    0.7416817374E-02
guidesymcheck> mean and sd:         0.4514321802        0.3369371514 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5104201226        1.5104201226       -3.7416539715
      34        1.8531032563        1.8531032563       -2.6785269218
guidesymcheck> suggest replacing atom       34 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55130 E=     -120.2874435652 steps=  101 RMS= 0.69672E-02                               t=     3330.7
guidesymcheck> suggest replacing atom        5 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55131 E=     -119.9129783979 steps=   62 RMS= 0.65836E-02                               t=     3330.7
guidesymcheck> mean and sd:         0.4896586135        0.4494647574 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        2.1210414598        3.6314615824       -3.1421377490
       8        2.7222471206        2.8104766462       -3.4530719642
guidesymcheck> suggest replacing atom        8 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55132 E=     -120.1431355191 steps=   92 RMS= 0.71804E-02                               t=     3330.8
guidesymcheck> suggest replacing atom        5 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55133 E=     -119.9124027071 steps=   61 RMS= 0.79836E-02                               t=     3330.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55134 E=    -120.003002892106     steps=   94 RMS= 0.65771E-02 Markov E=    -120.944896626110     t=     3330.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55135 E=    -120.943891601413     steps=   78 RMS= 0.73324E-02 Markov E=    -120.944896626110     t=     3330.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55136 E=    -120.148268788388     steps=  104 RMS= 0.77308E-02 Markov E=    -120.943891601413     t=     3331.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55137 E=    -119.018815477176     steps=  110 RMS= 0.77047E-02 Markov E=    -120.943891601413     t=     3331.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55138 E=    -120.944933775392     steps=   71 RMS= 0.69717E-02 Markov E=    -120.943891601413     t=     3331.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55139 E=    -119.413675467168     steps=   77 RMS= 0.76072E-02 Markov E=    -120.944933775392     t=     3331.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55140 E=    -120.945011560710     steps=   82 RMS= 0.69021E-02 Markov E=    -120.944933775392     t=     3331.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55141 E=    -120.944977999919     steps=  102 RMS= 0.56366E-02 Markov E=    -120.945011560710     t=     3331.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55142 E=    -120.690406326289     steps=  116 RMS= 0.67602E-02 Markov E=    -120.944977999919     t=     3331.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55143 E=    -120.607398837109     steps=  134 RMS= 0.68592E-02 Markov E=    -120.944977999919     t=     3331.4
guidesymopt> initial guidesym value for identity orientation=    -20.73178200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99795549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99795549     iterations=     9 aa     0.855389       -0.467141        0.623464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99429277     iterations=    20 aa      2.39868       -0.778953        -1.00815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65947992     iterations=    11 aa     -2.82224       -0.628487E-01    0.721635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80990391     iterations=    12 aa    -0.178487        -2.60421        -2.06487    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22413525     iterations=    10 aa     0.861439        -2.17613       -0.491906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80258916     iterations=    10 aa    -0.282485         1.66287         1.29876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73723415     iterations=     8 aa      1.48360        -1.05394         1.42312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43984146     iterations=     6 aa      2.77216        0.345776        -1.22271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89790474     iterations=    25 aa     -1.13939        -1.87582        0.262818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02345817     iterations=     9 aa      2.33994        -2.12632        0.231037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43984146     iterations=    13 aa    -0.767696         2.20478        0.328808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66809149     iterations=     7 aa     0.803141E-01    -1.43996         1.96969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80990391     iterations=    16 aa      1.01345         1.74278         1.32374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89790474     iterations=     8 aa     -2.24960       -0.346693       -0.706500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73723415     iterations=    12 aa      1.67355       -0.877972         1.60655    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80990391     iterations=     9 aa      1.15585        -1.71293        -1.44093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80990391     iterations=     8 aa      1.23364         1.50315         1.11836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99795549     iterations=    12 aa     -1.93477         1.06704        0.376091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65947992     iterations=     7 aa    -0.769215         2.48033       -0.112442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65947992     iterations=    12 aa    -0.603186       -0.464048        -2.64830    
guidesymopt> BEST orientation guidesym value     -21.22413525     for aa     0.8614391146        -2.176125646       -0.4919057515     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6073988     RMS=    0.6859235382E-02
guidesymcheck> mean and sd:         0.4425309886        0.3805239656 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.5300502217        2.5300502217       -3.7828805754
guidesymcheck> mean and sd:         0.4387764879        0.3452954225 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.6346947060        4.1647449276       -3.7828805754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55144 E=    -120.766633141876     steps=   82 RMS= 0.58278E-02 Markov E=    -120.607398837109     t=     3331.5
guidesymopt> initial guidesym value for identity orientation=    -20.47993593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95538482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52204388     iterations=    10 aa      1.16540       -0.593511        0.558256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25381684     iterations=    12 aa     0.495277        -1.46371        -1.38752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81772088     iterations=    12 aa     0.379236        0.982000        0.797116E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76587994     iterations=     9 aa      1.27321         1.46001         1.06870    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95538482     iterations=     8 aa     0.598149       -0.735278       -0.822640E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70512907     iterations=    13 aa     0.127795        0.660292E-01   -0.431027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87029111     iterations=     6 aa     -1.02925       -0.281997         1.69346    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42032019     iterations=    11 aa    -0.299843       -0.126737         1.83872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42032019     iterations=     7 aa    -0.299321       -0.346306E-01     1.27414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69466470     iterations=     8 aa     -1.34898        0.439869        0.732288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60688200     iterations=    14 aa     0.623589       -0.856167       -0.816056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70512907     iterations=    10 aa     0.149501        0.188215E-01    -1.13308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87029111     iterations=    14 aa      1.33604        -1.78201       -0.301006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69466470     iterations=    10 aa     -1.53761        -1.80953        -1.95682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45198638     iterations=     7 aa     0.275839        0.617146        0.209749    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95538482     iterations=    12 aa     0.545008       -0.777573       -0.214526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69466470     iterations=    11 aa      1.72094       -0.551360        0.641938    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46480088     iterations=    11 aa     -2.26166       -0.879996E-01    -2.27300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32610152     iterations=    13 aa     -1.55359       -0.700339        0.567642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48975590     iterations=     9 aa    -0.474956        -1.57636        0.464804    
guidesymopt> BEST orientation guidesym value     -20.95538482     for aa      1.117330368        0.3246392716         2.048625799     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7666331     RMS=    0.5827789156E-02
guidesymcheck> mean and sd:         0.4364968364        0.2960960544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5371346965        1.5371346965       -3.5403557280
guidesymcheck> mean and sd:         0.4504598005        0.3201410280 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.4382451009        2.6281157732       -3.6545803500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55145 E=    -120.475922492529     steps=  102 RMS= 0.77568E-02 Markov E=    -120.766633141876     t=     3331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55146 E=    -120.766477160706     steps=   75 RMS= 0.65864E-02 Markov E=    -120.766633141876     t=     3331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55147 E=    -120.765983025644     steps=   86 RMS= 0.68760E-02 Markov E=    -120.766477160706     t=     3331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55148 E=    -120.459366984093     steps=   82 RMS= 0.60861E-02 Markov E=    -120.765983025644     t=     3331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55149 E=    -120.273098125572     steps=   85 RMS= 0.69703E-02 Markov E=    -120.765983025644     t=     3331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55150 E=    -119.499492424950     steps=   94 RMS= 0.67601E-02 Markov E=    -120.765983025644     t=     3331.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55151 E=    -119.518513270873     steps=  107 RMS= 0.51364E-02 Markov E=    -120.765983025644     t=     3331.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55152 E=    -120.130161813887     steps=  233 RMS= 0.73706E-02 Markov E=    -120.765983025644     t=     3332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55153 E=    -120.154322268530     steps=  103 RMS= 0.69880E-02 Markov E=    -120.765983025644     t=     3332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55154 E=    -120.019155222470     steps=  147 RMS= 0.74498E-02 Markov E=    -120.765983025644     t=     3332.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55155 E=    -120.116745920254     steps=  132 RMS= 0.70307E-02 Markov E=    -120.765983025644     t=     3332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55156 E=    -120.179731666453     steps=   79 RMS= 0.60429E-02 Markov E=    -120.765983025644     t=     3332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55157 E=    -119.514428725028     steps=  162 RMS= 0.59777E-02 Markov E=    -120.765983025644     t=     3332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55158 E=    -120.295862792785     steps=   82 RMS= 0.66225E-02 Markov E=    -120.765983025644     t=     3332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55159 E=    -119.706052222074     steps=  100 RMS= 0.78116E-02 Markov E=    -120.765983025644     t=     3332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55160 E=    -119.854793103757     steps=  118 RMS= 0.74289E-02 Markov E=    -120.765983025644     t=     3332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55161 E=    -119.154559154007     steps=  107 RMS= 0.79437E-02 Markov E=    -120.765983025644     t=     3332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55162 E=    -119.847478684991     steps=   81 RMS= 0.64186E-02 Markov E=    -120.765983025644     t=     3332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55163 E=    -119.871283644326     steps=   81 RMS= 0.78618E-02 Markov E=    -120.765983025644     t=     3332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55164 E=    -120.104828520367     steps=   98 RMS= 0.61039E-02 Markov E=    -120.765983025644     t=     3332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55165 E=    -120.765265335232     steps=   48 RMS= 0.64064E-02 Markov E=    -120.765983025644     t=     3332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55166 E=    -118.962261475110     steps=  142 RMS= 0.52877E-02 Markov E=    -120.765265335232     t=     3332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55167 E=    -120.198059562203     steps=   74 RMS= 0.64364E-02 Markov E=    -120.765265335232     t=     3332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55168 E=    -120.022603413759     steps=  113 RMS= 0.62235E-02 Markov E=    -120.765265335232     t=     3332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55169 E=    -120.765840865623     steps=   72 RMS= 0.72441E-02 Markov E=    -120.765265335232     t=     3333.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55170 E=    -119.179338469498     steps=  114 RMS= 0.61615E-02 Markov E=    -120.765840865623     t=     3333.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55171 E=    -120.764559894441     steps=   70 RMS= 0.76469E-02 Markov E=    -120.765840865623     t=     3333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55172 E=    -120.022453443298     steps=  121 RMS= 0.74296E-02 Markov E=    -120.764559894441     t=     3333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55173 E=    -120.037239234592     steps=  113 RMS= 0.63253E-02 Markov E=    -120.764559894441     t=     3333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55174 E=    -120.343143021930     steps=   81 RMS= 0.74402E-02 Markov E=    -120.764559894441     t=     3333.3
guidesymopt> initial guidesym value for identity orientation=    -20.62754334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14559279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74533609     iterations=    12 aa      1.14173        -1.00400        -1.18430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74533609     iterations=     8 aa     0.960937E-01     1.98398         2.33225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80776898     iterations=     7 aa     -1.24135         1.13057         1.09160    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18791532     iterations=    21 aa      2.29571        0.762318         1.02509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69279060     iterations=     9 aa     -1.43589        0.918981       -0.463110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01110376     iterations=    11 aa     -1.90590        0.695635        -1.85057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85429849     iterations=    10 aa     -1.09020        -1.05464         1.13931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14559279     iterations=     8 aa     -2.38740       -0.255160         1.00825    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38682874     iterations=    13 aa     0.805542E-01   -0.974162         1.59294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84625066     iterations=     9 aa     -1.26292        -2.76519        0.109807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69279060     iterations=     8 aa    -0.679998         1.76832        -1.36998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80776898     iterations=    13 aa    -0.272319        -1.56952       -0.467209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63119166     iterations=    14 aa      2.10642         1.95117       -0.677366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67433239     iterations=    12 aa      1.79914         1.11463         1.72355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50570083     iterations=     8 aa      2.87411        0.675099        0.171021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63119166     iterations=     7 aa     -2.60510        0.939666        0.542985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67433239     iterations=    10 aa     -1.56480       -0.448839         1.57157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03819927     iterations=    12 aa    -0.760847        -2.22573        -1.17216    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38682874     iterations=    13 aa    -0.150211       -0.909242         1.13919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14559279     iterations=    22 aa     0.844469       -0.474200        0.616777    
guidesymopt> BEST orientation guidesym value     -21.38682874     for aa     0.8055418416E-01   -0.9741616602         1.592939676     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3431430     RMS=    0.7440184056E-02
guidesymcheck> mean and sd:         0.4338057463        0.3414818478 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5489169547        1.5489169547       -3.6848306032
       5        1.5597060698        1.5597060698       -3.8077915427
guidesymcheck> suggest replacing atom        5 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55175 E=     -118.7219586627 steps=   41 RMS= 0.77041E-02                               t=     3333.3
guidesymcheck> suggest replacing atom       36 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55176 E=     -120.1665392574 steps=   89 RMS= 0.65800E-02                               t=     3333.4
guidesymcheck> mean and sd:         0.4316911156        0.3260834680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6807302061        2.1390255756       -2.6026540701
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55177 E=    -120.166744400432     steps=   66 RMS= 0.68607E-02 Markov E=    -120.343143021930     t=     3333.4
guidesymopt> initial guidesym value for identity orientation=    -20.45073958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19537529    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19537529     iterations=    11 aa     -1.70667        -2.45481         1.51774    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78479616     iterations=     8 aa    -0.607999         1.48795        -2.76375    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78479616     iterations=    11 aa      1.97039        0.696785       -0.972781E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69159035     iterations=     8 aa     0.422003        0.444569         1.00885    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04059996     iterations=    14 aa     0.917181        0.534951       -0.749646    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75724122     iterations=     6 aa     0.454449         1.84980         1.59076    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69279666     iterations=     7 aa      1.64744        0.221715        -1.33290    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45298834     iterations=    15 aa    -0.886531       -0.110965        -1.31016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94128803     iterations=    15 aa     0.809349        0.586674         1.77193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14375725     iterations=    18 aa    -0.875423        0.492562        0.453824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78479616     iterations=    15 aa      2.13857       -0.355987       -0.695910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04059996     iterations=     5 aa     -2.27493       -0.183230       -0.984168    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45298834     iterations=     8 aa    -0.970533        0.289175        -2.07198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14375725     iterations=    13 aa     -1.08666        0.129424E-01     1.36191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48005890     iterations=     7 aa     0.801063        -1.00702        0.711443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39517166     iterations=    10 aa     0.703649        0.823715        -1.51009    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75651170     iterations=    11 aa     -2.28345        0.361757E-01    0.184350E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04059996     iterations=     9 aa    -0.358726        -2.12674        0.547277    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48005890     iterations=     8 aa    -0.501453        -1.23726        -1.10641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14375725     iterations=    13 aa     -1.12541       -0.195359         1.68904    
guidesymopt> BEST orientation guidesym value     -21.45298834     for aa    -0.8865310796       -0.1109649801        -1.310162360     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1667444     RMS=    0.6860657621E-02
guidesymcheck> mean and sd:         0.4253644893        0.3354379725 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4684893312        1.4684893312       -3.7045230260
guidesymcheck> mean and sd:         0.4066670269        0.3047950064 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55178 E=    -120.382069560435     steps=   84 RMS= 0.75154E-02 Markov E=    -120.166744400432     t=     3333.5
guidesymopt> initial guidesym value for identity orientation=    -20.30322175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91579635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57617824     iterations=     8 aa    -0.115949E-01   -0.224437        -1.06943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78075035     iterations=    12 aa     0.665796        0.653624         2.47990    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43903853     iterations=     7 aa      2.34362        0.349984        -1.64214    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78075035     iterations=    12 aa     -1.51236         1.95769       -0.333854    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91579635     iterations=    14 aa    -0.826569        -1.97690        0.285657    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12309465     iterations=    15 aa     -1.17840       -0.277431         1.89573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92347850     iterations=     9 aa     0.560450       -0.888636       -0.883632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43903853     iterations=     6 aa    -0.324841        -1.19924       -0.327249    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36047922     iterations=     9 aa     -1.06102         2.39010         1.02551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91579635     iterations=    10 aa    -0.660280        -2.05005        0.383832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12309465     iterations=    16 aa      1.07132        -1.85131       -0.262510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64683321     iterations=     8 aa      1.15205         1.03275        0.563309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37103903     iterations=     9 aa      2.07831        -1.39737        0.742532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60607521     iterations=     8 aa    -0.960972        -2.55058        0.644947    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36047922     iterations=    29 aa      1.23384         1.97940        0.164952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12309465     iterations=     9 aa      2.29931        0.932240         1.28858    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36047922     iterations=    11 aa      1.03168       -0.788173         3.00056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91739195     iterations=     8 aa      1.51256         1.02460        0.857859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48183438     iterations=     9 aa     0.871168E-01    0.328547         2.83186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04856675     iterations=     7 aa    -0.381154        -1.10947        -1.94917    
guidesymopt> BEST orientation guidesym value     -21.36047922     for aa      1.031681896       -0.7881727187         3.000559086     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3820696     RMS=    0.7515383712E-02
guidesymcheck> mean and sd:         0.4112000429        0.3010720364 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4048238053        0.2879794246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3396919286        2.0283663993       -3.4975926521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55179 E=    -120.384598840965     steps=   68 RMS= 0.55877E-02 Markov E=    -120.382069560435     t=     3333.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55180 E=    -119.869916342044     steps=   90 RMS= 0.78080E-02 Markov E=    -120.384598840965     t=     3333.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55181 E=    -118.690052335860     steps=   89 RMS= 0.78521E-02 Markov E=    -120.384598840965     t=     3333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55182 E=    -120.384552385795     steps=   62 RMS= 0.62906E-02 Markov E=    -120.384598840965     t=     3333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55183 E=    -118.842766449892     steps=   90 RMS= 0.75742E-02 Markov E=    -120.384552385795     t=     3333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55184 E=    -119.718674607948     steps=  124 RMS= 0.72993E-02 Markov E=    -120.384552385795     t=     3333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55185 E=    -120.384038101478     steps=   90 RMS= 0.74208E-02 Markov E=    -120.384552385795     t=     3333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55186 E=    -120.346597952493     steps=  140 RMS= 0.68993E-02 Markov E=    -120.384038101478     t=     3334.0
guidesymopt> initial guidesym value for identity orientation=    -20.48845329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52651482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62616407     iterations=    14 aa     0.783107       -0.160423E-01   -0.305394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79072948     iterations=     9 aa    -0.551512        -2.23043        0.958859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61778680     iterations=    16 aa     0.769808         1.38481        -1.01131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.48178131     iterations=    11 aa    -0.203225E-01    0.883721        -1.69591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79555634     iterations=    22 aa      1.35507       -0.889677         1.80882    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.52651482     iterations=     9 aa      1.23503         1.94922        0.184069    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86441872     iterations=     8 aa     0.571778       -0.524432E-01     1.01455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93048402     iterations=     7 aa    -0.517407         1.78713        -2.11444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.48178131     iterations=    15 aa     0.863718        -2.27504       -0.526117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54228515     iterations=     5 aa     -1.16012        -1.83596        -1.89960    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62616407     iterations=     9 aa     -2.27429        0.797730       -0.455606    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.52651482     iterations=    31 aa    -0.184128         2.44233        0.800331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93620374     iterations=    19 aa     0.719769         2.31745        -1.13121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86441872     iterations=     8 aa     -2.52091        0.690583        0.248972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.48178131     iterations=    14 aa     0.356802E-01    0.900744        -1.81218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77879613     iterations=     8 aa     0.885431E-02   -0.298692        -1.32697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89575406     iterations=    10 aa     -2.37492       -0.187740       -0.976051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62268698     iterations=    12 aa    -0.415460E-01     3.15196       -0.324452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87387723     iterations=     9 aa     -1.01913        -1.58040        0.765747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77879613     iterations=     9 aa     0.338068        0.226716         2.90136    
guidesymopt> BEST orientation guidesym value     -21.52651482     for aa      1.235029069         1.949223390        0.1840687839     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3465980     RMS=    0.6899296571E-02
guidesymcheck> mean and sd:         0.3838419902        0.3274606413 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3990434871        0.3503570526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5350469187        2.2607223821       -3.4953986057
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55187 E=    -119.309533765081     steps=  119 RMS= 0.61929E-02 Markov E=    -120.346597952493     t=     3334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55188 E=    -120.415600194301     steps=   84 RMS= 0.67225E-02 Markov E=    -120.346597952493     t=     3334.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.35720168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85714083    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49949286     iterations=    18 aa     0.536181        -3.43314        -1.23860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85714083     iterations=    11 aa     -2.25604       -0.496740       -0.893125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59847497     iterations=    11 aa    -0.860458         1.29286        0.575176    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49949286     iterations=    15 aa      1.78211         1.42007       -0.187900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91146329     iterations=    12 aa     0.523404E-02    -2.48566        -2.14872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41556535     iterations=    12 aa      2.83285        0.873104        -1.02423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91146329     iterations=    12 aa     -1.13082         1.14703        -1.45595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11792763     iterations=    17 aa    -0.854611       -0.224159         1.58376    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85714083     iterations=    23 aa    -0.709999        -2.04952        0.245915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91146329     iterations=    12 aa      1.64856        0.477889        0.252768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52615883     iterations=    16 aa     -1.35660         1.37494         1.61451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68512963     iterations=    12 aa     0.351285        0.816431         1.90762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26906773     iterations=     7 aa     -1.59790        0.612368       -0.242220    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68512963     iterations=     8 aa     0.677681        0.352707        0.617511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41556535     iterations=     7 aa     -2.83089       -0.170985        0.954003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45583251     iterations=    14 aa     -1.22251        0.777452        0.213040    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49949286     iterations=    11 aa     0.982918         2.06658        0.289329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85714083     iterations=    10 aa     -2.40140         1.28917        -1.45671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59847497     iterations=    13 aa      1.23131        -1.16329        0.897906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44129817     iterations=     8 aa    -0.389468E-01    -1.35167       -0.639887    
guidesymopt> BEST orientation guidesym value     -21.49949286     for aa     0.5361807651        -3.433135282        -1.238596665     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4156002     RMS=    0.6722455480E-02
guidesymcheck> mean and sd:         0.3725014774        0.3223280884 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3930346118        0.3677839210 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0268341425        2.9299471795       -3.7432947987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55189 E=    -120.416175877478     steps=   82 RMS= 0.60110E-02 Markov E=    -120.415600194301     t=     3334.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55190 E=    -120.026059864615     steps=   80 RMS= 0.76982E-02 Markov E=    -120.416175877478     t=     3334.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55191 E=    -120.667935075434     steps=   83 RMS= 0.78560E-02 Markov E=    -120.416175877478     t=     3334.3
guidesymopt> initial guidesym value for identity orientation=    -20.27997294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27344644    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27344644     iterations=    12 aa    -0.119517       -0.889023         1.11549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37125703     iterations=    18 aa     -2.31437       -0.357941        0.753958    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27344644     iterations=    16 aa    -0.261724       -0.831985        0.796146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37163115     iterations=    25 aa     0.813990       -0.141369         1.28918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52883534     iterations=     9 aa      1.49979       -0.890529        -1.09938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96504622     iterations=     9 aa    -0.796792        0.221570        0.525101    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35414922     iterations=    18 aa     -1.28163        0.549738E-01    -1.03805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54852756     iterations=     5 aa    -0.512362E-01    -1.46564       -0.107414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96504622     iterations=    15 aa      2.37560        0.709910        0.798996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56108737     iterations=     6 aa      1.09553       -0.280746       -0.489682    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27344644     iterations=    11 aa     0.888691         2.14165        0.344695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96504622     iterations=    10 aa    -0.765371       -0.816119         2.53185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52808910     iterations=    12 aa     -1.95813        -2.48597        0.416110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37004904     iterations=    14 aa      1.98093        -2.44576       -0.180441    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27344644     iterations=    17 aa    -0.261828       -0.831935        0.795901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36679915     iterations=    15 aa     0.839334         2.14388        -1.57684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54852756     iterations=    11 aa      1.93875       -0.254346         2.14436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40028342     iterations=     8 aa      1.49524        -1.37502       -0.659909    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37004904     iterations=    14 aa    -0.604040E-01   -0.993217E-01    0.496384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54852756     iterations=    15 aa     0.820313E-01    -1.46346        0.406646E-01
guidesymopt> BEST orientation guidesym value     -21.27344644     for aa    -0.1195165975       -0.8890230949         1.115485624     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6679351     RMS=    0.7855999793E-02
guidesymcheck> mean and sd:         0.4259307882        0.3570488814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6954305348        1.6954305348       -3.6751726809
guidesymcheck> mean and sd:         0.4338563490        0.3742114180 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55192 E=    -120.631307389377     steps=  120 RMS= 0.51085E-02 Markov E=    -120.667935075434     t=     3334.4
guidesymopt> initial guidesym value for identity orientation=    -19.99432612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84985241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14693471     iterations=     8 aa     0.636356        0.226734       -0.919192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11524695     iterations=    23 aa     0.201056         2.24472        0.184154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23986678     iterations=    11 aa     -2.01979        0.795904         1.64131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18402419     iterations=     8 aa     -1.38224        -1.69035        0.455339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36893679     iterations=    11 aa      2.17196       -0.311127        -1.52719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23986678     iterations=    10 aa     0.140227        -1.34829        0.234653    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84985241     iterations=    19 aa      2.44156       -0.619899        -1.05474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31198287     iterations=    10 aa     0.919194        0.762886E-01    -1.80108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13415995     iterations=    14 aa      1.99846         1.80099        -1.93251    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46624229     iterations=    11 aa     -2.34808       -0.122208        -1.02589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17332996     iterations=    10 aa     0.453576        -1.47034        -2.17134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79719297     iterations=    12 aa     0.422985        -2.28697       -0.805271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30580120     iterations=     8 aa     -2.17315        0.537920        0.338517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15162674     iterations=     6 aa     -3.00435       -0.391950        0.291139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14710205     iterations=    16 aa     0.361246       -0.807938        -2.08053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36893679     iterations=    13 aa      1.91072       -0.765484         2.69547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31198287     iterations=    10 aa      2.65797        -1.28996         1.23407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18402419     iterations=     9 aa     0.943171       -0.839605        -2.18559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12545980     iterations=     9 aa      1.94610        0.389210         1.50627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79719297     iterations=    14 aa     -1.03692       -0.239893         1.59365    
guidesymopt> BEST orientation guidesym value     -20.84985241     for aa      2.441561763       -0.6198994726        -1.054738644     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6313074     RMS=    0.5108509917E-02
guidesymcheck> mean and sd:         0.4394388629        0.3534818115 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5924477370        1.5924477370       -3.4425350523
guidesymcheck> mean and sd:         0.4326287049        0.3645920589 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      57        1.6235876662        2.6393822107       -3.5248256849
       8        1.8296426220        3.4220903590       -3.4425350523
guidesymcheck> suggest replacing atom        8 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55193 E=     -119.8037933015 steps=  105 RMS= 0.57110E-02                               t=     3334.5
guidesymcheck> suggest replacing atom       57 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55194 E=     -120.6308551439 steps=   43 RMS= 0.59224E-02                               t=     3334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55195 E=    -119.475629877382     steps=   73 RMS= 0.72598E-02 Markov E=    -120.631307389377     t=     3334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55196 E=    -120.085618777651     steps=   64 RMS= 0.66344E-02 Markov E=    -120.631307389377     t=     3334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55197 E=    -120.630950030527     steps=   62 RMS= 0.76670E-02 Markov E=    -120.631307389377     t=     3334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55198 E=    -119.661835172589     steps=   90 RMS= 0.48528E-02 Markov E=    -120.630950030527     t=     3334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55199 E=    -120.064275132416     steps=  126 RMS= 0.73532E-02 Markov E=    -120.630950030527     t=     3334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55200 E=    -120.383704075144     steps=   63 RMS= 0.76113E-02 Markov E=    -120.630950030527     t=     3334.8
guidesymopt> initial guidesym value for identity orientation=    -19.85837309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67433125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35979538     iterations=    10 aa    -0.763490        -1.82566         1.05681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58135162     iterations=    10 aa    -0.981712       -0.202937         1.58071    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58135162     iterations=     9 aa    -0.456836        0.791959       -0.741324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58135162     iterations=    14 aa     0.287201        -2.37757       -0.821784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58135162     iterations=    15 aa    -0.297279        0.896383        -1.11727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35507482     iterations=     9 aa      1.37479        0.797371         2.04376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16340977     iterations=    17 aa      1.15986        -1.06687       -0.963221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07884808     iterations=     8 aa     -1.12800         1.05654        -2.00185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33376825     iterations=    16 aa      2.12260       -0.322817         2.09383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15086224     iterations=     6 aa     -1.41535        -2.26425        0.840377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15086224     iterations=    12 aa     0.538524        0.571171         1.62565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33376825     iterations=    12 aa      2.08475       -0.383661         2.05969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58135162     iterations=    15 aa    -0.764479        -2.47973        -1.16470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07884808     iterations=     9 aa      1.95255       -0.416040       -0.863882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15086224     iterations=    10 aa     -2.17747        -1.24339        0.479950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28883835     iterations=     6 aa     0.162645       -0.225440       -0.878685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25473966     iterations=    10 aa     -2.39027       -0.947764E-01     1.18936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22020924     iterations=    10 aa      1.54905         1.01289       -0.575103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21574002     iterations=    14 aa     0.805909         1.10690         2.78240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33376825     iterations=    11 aa      1.68070       -0.885526         1.68814    
guidesymopt> BEST orientation guidesym value     -20.67433125     for aa     -2.321689984       -0.8263367114E-01   -0.9755007616     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3837041     RMS=    0.7611318706E-02
guidesymcheck> mean and sd:         0.4995826392        0.4251436454 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.8080344815        1.8080344815       -3.4251653779
      45        2.0728250504        2.0728250504       -3.2780663275
guidesymcheck> suggest replacing atom       45 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55201 E=     -119.4093260651 steps=   52 RMS= 0.70764E-02                               t=     3334.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55202 E=     -119.1352379216 steps=   67 RMS= 0.51271E-02                               t=     3334.9
guidesymcheck> mean and sd:         0.4876531424        0.3925923756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6925704201        2.8967571600       -3.5294978868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55203 E=    -119.578805929581     steps=   76 RMS= 0.73043E-02 Markov E=    -120.383704075144     t=     3334.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55204 E=    -120.537534079239     steps=   60 RMS= 0.70105E-02 Markov E=    -120.383704075144     t=     3335.0
guidesymopt> initial guidesym value for identity orientation=    -20.03858073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80125751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73182316     iterations=    18 aa     0.707850         2.18522        0.426180    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28189924     iterations=     5 aa     0.460515        0.879306        0.680609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73182316     iterations=     8 aa     -1.04231        0.277302        -2.05279    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80125751     iterations=    13 aa      1.00125         1.11448        -2.90557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48959284     iterations=     7 aa    -0.588164E-01     1.09201         1.24313    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80125751     iterations=    13 aa      2.29998        0.698376         1.00916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05518492     iterations=    10 aa     -1.09102         1.04198       -0.157670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28342470     iterations=    13 aa    -0.291248        -1.47651       -0.428589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73182316     iterations=    13 aa    -0.435455       -0.772391        0.382117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31321056     iterations=    10 aa     0.567116        -1.53522        0.599824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28342470     iterations=    17 aa    -0.447096         1.59908        0.306647    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80125751     iterations=    13 aa     -1.28929        -2.34188        -1.35799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12270560     iterations=     9 aa      1.52520         1.48846        0.759904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48959284     iterations=    19 aa      2.44902        -1.42980         1.57052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18982967     iterations=     9 aa      2.67517         1.61710       -0.374900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35729302     iterations=    13 aa    -0.246354        -2.05363         1.33826    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80125751     iterations=     9 aa     -1.00884        0.399603E-01     1.14168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28342470     iterations=    13 aa      1.08061        -1.16552         1.07881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20322432     iterations=    20 aa    -0.684071       -0.826262         1.91981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73182316     iterations=     9 aa    -0.417175       -0.784098        0.427670    
guidesymopt> BEST orientation guidesym value     -20.80125751     for aa     -1.289287932        -2.341878519        -1.357988466     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5375341     RMS=    0.7010527309E-02
guidesymcheck> mean and sd:         0.4718365226        0.3745674634 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.6507776358        1.6507776358       -3.3016624700
       8        1.8472339448        1.8472339448       -3.4033932198
guidesymcheck> suggest replacing atom        8 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55205 E=     -120.3228341078 steps=  107 RMS= 0.67639E-02                               t=     3335.1
guidesymcheck> suggest replacing atom       16 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55206 E=     -119.6958872914 steps=   73 RMS= 0.72625E-02                               t=     3335.1
guidesymcheck> mean and sd:         0.4427347311        0.2886698705 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55207 E=    -119.286125116698     steps=  132 RMS= 0.76212E-02 Markov E=    -120.537534079239     t=     3335.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55208 E=    -119.047954136121     steps=   87 RMS= 0.75596E-02 Markov E=    -120.537534079239     t=     3335.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55209 E=    -120.928306316493     steps=  146 RMS= 0.63929E-02 Markov E=    -120.537534079239     t=     3335.3
guidesymopt> initial guidesym value for identity orientation=    -19.63216099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97990714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50200779     iterations=    10 aa     0.128966       -0.969955         1.58289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29980947     iterations=    18 aa     0.219132        -2.43686        0.630734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08387393     iterations=    11 aa    -0.403732         1.48499        0.484188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29028998     iterations=     8 aa     -2.27345       -0.811705         1.01875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29028998     iterations=    11 aa     0.603540       -0.741755       -0.482656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48911730     iterations=    20 aa     -1.18085       -0.484008         2.08113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48911730     iterations=    11 aa    -0.314602         1.01883       -0.897374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29028998     iterations=    15 aa     0.570178       -0.772748       -0.569929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97365221     iterations=     9 aa     -1.53596       -0.190310        0.903291E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97990714     iterations=    10 aa      2.62427        -1.38688       -0.106208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91997120     iterations=    12 aa    -0.761196        0.230517       -0.311004    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50200779     iterations=    13 aa    -0.395973         2.41379        0.877989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48911730     iterations=    14 aa    -0.379676        0.985252       -0.773954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89703389     iterations=     8 aa     -1.86752       -0.527420        0.323839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87983810     iterations=     9 aa     -1.46059        -1.14204         1.99547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94979703     iterations=    11 aa    -0.267004        -1.99354         1.59358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48911730     iterations=    22 aa     -1.42310        -2.15614        -1.42899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23483924     iterations=    14 aa    -0.988999E-01    -2.20104        0.668546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11854634     iterations=    12 aa    -0.795201         1.97941       -0.189798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48911730     iterations=    17 aa      1.90257         1.98155         1.54833    
guidesymopt> BEST orientation guidesym value     -20.50200779     for aa     0.1289661381       -0.9699553422         1.582889081     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9283063     RMS=    0.6392908791E-02
guidesymcheck> mean and sd:         0.4859511466        0.4402095607 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.9004692844        1.9004692844       -3.8938142643
       8        1.9071282873        1.9071282873       -3.5535068864
guidesymcheck> suggest replacing atom        8 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55210 E=     -119.5596616983 steps=   63 RMS= 0.77172E-02                               t=     3335.4
guidesymcheck> suggest replacing atom       35 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55211 E=     -119.8147012519 steps=   90 RMS= 0.69666E-02                               t=     3335.5
guidesymcheck> mean and sd:         0.4993539092        0.5065048070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        3.0008872845        4.9080155718       -3.5176489089
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55212 E=    -119.575985768194     steps=  144 RMS= 0.57687E-02 Markov E=    -120.928306316493     t=     3335.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55213 E=    -118.832329084467     steps=   99 RMS= 0.75263E-02 Markov E=    -120.928306316493     t=     3335.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55214 E=    -120.194629189678     steps=  108 RMS= 0.67258E-02 Markov E=    -120.928306316493     t=     3335.7
guidesymopt> initial guidesym value for identity orientation=    -19.74388619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36889425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11820101     iterations=    10 aa     -1.02396       -0.797311E-01   -0.329784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26623697     iterations=    12 aa     0.977525         2.44656        -1.04978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26623697     iterations=    13 aa     0.681144         2.48554       -0.972375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28194776     iterations=    21 aa      2.30976         1.23565         1.38253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98932417     iterations=     9 aa    -0.677419       -0.877729        0.380844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02444852     iterations=    11 aa      1.74663       -0.642274         2.87160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91913533     iterations=    10 aa     0.101287       -0.410514        -1.65142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28194776     iterations=    27 aa     -1.16537       -0.871270         2.70487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82895322     iterations=     9 aa     -1.15187         1.31498       -0.921497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10072981     iterations=    10 aa     0.613423         2.27484        -1.43771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28194776     iterations=    18 aa      1.41673        -1.62447        0.409714E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77540271     iterations=     8 aa      1.25957        -1.23059       -0.811708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08403134     iterations=     8 aa    -0.237648        0.202429        -1.76458    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11820101     iterations=    12 aa    -0.753873       -0.755288        0.958464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90973835     iterations=    12 aa      2.09628       -0.617649        0.262160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10072981     iterations=    11 aa     0.886172       -0.740612       -0.137892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28194776     iterations=    14 aa      2.02341       -0.882137        0.545624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66045438     iterations=    10 aa     -1.01088        -1.07958       -0.558836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78689160     iterations=    12 aa    -0.170696         1.98300        -2.16856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11820101     iterations=     9 aa      1.93974        -1.18327       -0.919421    
guidesymopt> BEST orientation guidesym value     -20.36889425     for aa     0.4336279231         2.311143041        0.5277984451     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1946292     RMS=    0.6725803394E-02
guidesymcheck> mean and sd:         0.5106400557        0.4198606678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0358698951        2.0358698951       -3.0822790366
guidesymcheck> mean and sd:         0.5271379930        0.4296554075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55215 E=    -118.917708154236     steps=  120 RMS= 0.65618E-02 Markov E=    -120.194629189678     t=     3335.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55216 E=    -120.208906526366     steps=   99 RMS= 0.58797E-02 Markov E=    -120.194629189678     t=     3335.8
guidesymopt> initial guidesym value for identity orientation=    -19.67235589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17905270    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70259699     iterations=     8 aa     -1.92318       -0.714482        0.262369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63805556     iterations=    12 aa      1.61300        0.591193        0.804479    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29623813     iterations=    24 aa    -0.109575       -0.906859         1.35816    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37899336     iterations=    15 aa      2.31774        0.963802         1.31341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27386652     iterations=    10 aa      1.37130        -2.16346         1.42223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.43593547     iterations=     6 aa     0.353859        -1.24867        0.843828E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80154170     iterations=    12 aa    -0.289079       -0.305243         1.30692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29623813     iterations=    15 aa    -0.950463        0.441811        -2.15430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29623813     iterations=    16 aa     0.675265         2.27197        0.558639    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.37899336     iterations=    20 aa      2.34438        0.342602         1.09900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81957503     iterations=    10 aa     -1.01795        0.350327        -1.05884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42064617     iterations=     7 aa      1.68131        0.279536        -2.34509    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.37899336     iterations=    11 aa     0.779583        -2.01521       -0.407396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27386652     iterations=    12 aa     -1.17233        -1.76316        0.243251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80154170     iterations=     6 aa      2.75444       -0.190887E-01   -0.852573E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.37899336     iterations=    10 aa    -0.151449         1.05116        -1.04597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13586660     iterations=    12 aa      1.20234       -0.118584        -1.95157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76082817     iterations=    24 aa     -1.96831       -0.508693        -1.83479    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76082817     iterations=    16 aa     -2.07789       -0.332482        -1.94525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69859977     iterations=    16 aa     -2.08903       -0.864872         1.74833    
guidesymopt> BEST orientation guidesym value     -20.37899336     for aa      2.344384395        0.3426024877         1.098995800     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2089065     RMS=    0.5879734113E-02
guidesymcheck> mean and sd:         0.4816225175        0.4114271078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.2648167604        2.2648167604       -3.5467495023
guidesymcheck> mean and sd:         0.5093643742        0.4157094220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.1410713819        4.4058881423       -3.5467495023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55217 E=    -120.208906855195     steps=   84 RMS= 0.68201E-02 Markov E=    -120.208906526366     t=     3335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55218 E=    -119.370406971135     steps=  127 RMS= 0.73488E-02 Markov E=    -120.208906855195     t=     3336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55219 E=    -120.540221756220     steps=  154 RMS= 0.71580E-02 Markov E=    -120.208906855195     t=     3336.1
guidesymopt> initial guidesym value for identity orientation=    -19.69067750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79497343    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.84977055     iterations=     8 aa      1.72045       -0.301314E-01    0.805375E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.04442758     iterations=    13 aa    -0.119393       -0.369715        -2.34342    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.14618242     iterations=    12 aa     0.329739       -0.764478       -0.714832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84977055     iterations=    10 aa     -1.23062        0.840234       -0.943591    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31060008     iterations=    16 aa      1.09657       -0.786259        -2.91907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84977055     iterations=    11 aa     0.659108        -1.99141        -1.69974    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75839590     iterations=    12 aa     0.220778        0.146081        0.640360    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14618242     iterations=    17 aa     0.148127       -0.851759        -1.15599    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.31113442     iterations=    14 aa      2.34175        -1.33665        -1.16375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68781868     iterations=    11 aa     -1.52658         1.59796        -2.22053    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68781868     iterations=    11 aa     -1.73396        0.254617        -1.38180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81216380     iterations=     7 aa    -0.204101       -0.439055         2.03931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04442758     iterations=    12 aa     -1.97320         2.04015       -0.443117E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27927939     iterations=    13 aa    -0.758208        0.359748        0.489954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30235842     iterations=     8 aa     -1.72462        -1.93275        -1.55003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04442758     iterations=    12 aa     0.345204        0.102502         1.96002    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30235842     iterations=    12 aa      1.17659         1.08687        -2.65708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14482268     iterations=    11 aa     -1.47935         1.68153       -0.185253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27927939     iterations=    17 aa    -0.389349        0.756550       -0.738019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06740035     iterations=    12 aa     0.106236        0.641821        0.792290    
guidesymopt> BEST orientation guidesym value     -20.31113442     for aa      2.341747649        -1.336652614        -1.163749465     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5402218     RMS=    0.7157981001E-02
guidesymcheck> mean and sd:         0.4984115148        0.4180256253 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.3935623377        2.3935623377       -3.5792853013
guidesymcheck> mean and sd:         0.4796743061        0.3415305421 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55220 E=    -119.955011439920     steps=   81 RMS= 0.77115E-02 Markov E=    -120.540221756220     t=     3336.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55221 E=    -120.531487281952     steps=   68 RMS= 0.70742E-02 Markov E=    -120.540221756220     t=     3336.2
guidesymopt> initial guidesym value for identity orientation=    -19.72287646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28541348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99333328     iterations=    16 aa      1.30527         2.16040        -1.63055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.53800128     iterations=     9 aa     -1.67483        -1.65242         1.05136    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33155004     iterations=    20 aa     0.923957        0.263875        -1.30666    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33155004     iterations=    10 aa      1.10096       -0.260828        -2.22926    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33155004     iterations=    13 aa      1.10955       -0.318848        -2.31209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99333328     iterations=    10 aa     0.630202       -0.990688       -0.593388    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.33155004     iterations=    13 aa     0.188734        -2.34666        0.694921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97862682     iterations=    22 aa     -1.72007        0.687309         1.71574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96376754     iterations=    11 aa     -1.37453        0.498535       -0.521389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96376754     iterations=    13 aa      1.12868         1.56231         1.40054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01948592     iterations=    10 aa     0.198347       -0.283126       -0.102221    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01948592     iterations=    11 aa     0.431124        0.225253         2.74171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18491982     iterations=     8 aa    -0.115895        -1.27015         1.50555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96376754     iterations=     8 aa     0.103224         2.34397         2.06016    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97862682     iterations=     7 aa     -2.02904       -0.485303        -2.00768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53800128     iterations=     8 aa    -0.531960        -2.68452         1.50013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18491982     iterations=    15 aa     0.700838        -2.97966        -1.81099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97862682     iterations=    13 aa     0.479693        -1.53328        0.380948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27880665     iterations=    14 aa     0.840098         1.22665        -2.30826    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.33155004     iterations=     9 aa    -0.457297        0.953278         1.91340    
guidesymopt> BEST orientation guidesym value     -20.33155004     for aa     0.9239571855        0.2638747622        -1.306662981     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5314873     RMS=    0.7074232833E-02
guidesymcheck> mean and sd:         0.4943038828        0.3767277194 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5209414207        0.4194425423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7812229280        2.3666557393       -3.5147541044
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55222 E=    -120.542110925647     steps=   79 RMS= 0.64711E-02 Markov E=    -120.531487281952     t=     3336.3
guidesymopt> initial guidesym value for identity orientation=    -19.79602918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98363085    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29039681     iterations=     9 aa    -0.286331        0.921736       -0.966958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84761338     iterations=    15 aa     0.711914         1.45307       -0.751944    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21340534     iterations=    20 aa      2.34768        0.408587       -0.571076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21340534     iterations=     9 aa    -0.715496       -0.432701       -0.382056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68278890     iterations=    11 aa      1.96141        0.406167E-01     1.82727    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29039681     iterations=    11 aa     -1.38881        -2.27392        -1.30132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14600829     iterations=    10 aa      1.87824        -1.55422        -1.50671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10931394     iterations=    16 aa      1.21350       -0.728019         2.81080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74183479     iterations=    13 aa     0.972845        -1.65262         1.90673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21340534     iterations=    15 aa      1.38234         1.86110        0.188211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84761338     iterations=     9 aa      1.10884         1.27627        -1.14547    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.29039681     iterations=    12 aa     0.511581        -2.24073       -0.645897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84761338     iterations=     6 aa     -1.58586        0.888675         1.56751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10931394     iterations=    20 aa    -0.914798       -0.386131        -1.15880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84761338     iterations=    19 aa      1.63565       -0.848279         1.60764    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.30533166     iterations=    12 aa    -0.152105       -0.991109        -1.80788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98363085     iterations=    15 aa      2.82972        -1.10144        0.289161E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29039681     iterations=    12 aa     0.535688         1.08611        -2.33012    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.37708405     iterations=    11 aa     0.221389        0.854097        0.671249    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.37708405     iterations=    11 aa    -0.540691E-01    0.927455         1.25125    
guidesymopt> BEST orientation guidesym value     -20.37708405     for aa     0.2213885926        0.8540973426        0.6712486106     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5421109     RMS=    0.6471093164E-02
guidesymcheck> mean and sd:         0.4837453231        0.3698652451 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5116486977        0.4087312448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55223 E=    -118.784516487571     steps=   87 RMS= 0.68035E-02 Markov E=    -120.542110925647     t=     3336.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55224 E=    -120.514974957623     steps=   60 RMS= 0.74341E-02 Markov E=    -120.542110925647     t=     3336.4
guidesymopt> initial guidesym value for identity orientation=    -19.77755016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95526394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87017039     iterations=    14 aa     0.909145       -0.717795        0.686667E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35517479     iterations=    14 aa    -0.323644        0.921210         1.72514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95526394     iterations=    12 aa     -3.13732       -0.849676       -0.833432E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82472388     iterations=     8 aa     -1.02003         1.29132        0.956718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24459357     iterations=     8 aa     -1.09019        0.459519        0.736415    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15473746     iterations=     9 aa      1.04262         1.73230        0.506539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15473746     iterations=    15 aa     0.344603        -1.39362         2.03406    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.35517479     iterations=     6 aa     -2.34953       -0.562708       -0.743040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24459357     iterations=     8 aa     -1.01147        0.582853        0.518060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95526394     iterations=    10 aa      2.06658         2.27383        0.157359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82472388     iterations=     6 aa     -2.20358       -0.106728         2.22503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80575753     iterations=    12 aa      2.75784       -0.214589       -0.580291E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75660268     iterations=     8 aa     -2.11935        0.360100E-01     1.72942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34448608     iterations=    12 aa     0.844010        -2.08126       -0.497583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34448608     iterations=    10 aa      1.34833        -1.74752       -0.199460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26539635     iterations=    10 aa    -0.305568       -0.837150        0.921100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34448608     iterations=     8 aa    -0.260699        0.956069        -1.04990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31813214     iterations=    19 aa     -1.41065         1.84624       -0.197825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85575489     iterations=     8 aa      1.36982       -0.260191       -0.653728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34448608     iterations=    12 aa      2.25947       -0.313499        0.652864    
guidesymopt> BEST orientation guidesym value     -20.35517479     for aa    -0.3236438853        0.9212103671         1.725135632     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5149750     RMS=    0.7434146973E-02
guidesymcheck> mean and sd:         0.4734353490        0.3515972618 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5192150551        0.4107555735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55225 E=    -120.379237125791     steps=  177 RMS= 0.69748E-02 Markov E=    -120.514974957623     t=     3336.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55226 E=    -119.805635682182     steps=   86 RMS= 0.63774E-02 Markov E=    -120.514974957623     t=     3336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55227 E=    -120.110427317853     steps=  158 RMS= 0.78886E-02 Markov E=    -120.514974957623     t=     3336.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55228 E=    -120.749882092186     steps=   85 RMS= 0.70187E-02 Markov E=    -120.514974957623     t=     3336.7
guidesymopt> initial guidesym value for identity orientation=    -19.94362760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03586481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03586481     iterations=    15 aa    -0.542875        -3.08821       -0.121956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92222394     iterations=    11 aa     -2.25950        0.515417E-01    -2.26884    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33753165     iterations=     7 aa     0.377974         1.28219        -1.75726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77571097     iterations=     7 aa     0.195546        -1.94753        -1.31536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92222394     iterations=    17 aa    -0.242088E-01     1.57540       -0.746348E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96917048     iterations=     8 aa      1.19709       -0.975620        -1.42731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11858317     iterations=     7 aa    -0.242330       -0.355242        -2.42637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88634447     iterations=    14 aa    -0.283745        0.289531        -1.42804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94603300     iterations=    10 aa      1.38503        0.517994        0.574363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96917048     iterations=    11 aa      1.38991       -0.646052E-02   -0.319874    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.34137632     iterations=    13 aa     0.792073       -0.127977         1.13394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88175198     iterations=     8 aa     -2.87530        0.854369       -0.471956E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84077404     iterations=     8 aa     0.261688        0.989572       -0.139155    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28852322     iterations=    22 aa     0.438347         2.16591        0.357769    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.34137632     iterations=    15 aa     0.812035       -0.692893E-01     1.27559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98066087     iterations=    11 aa    -0.136569       -0.184492       -0.958815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11858317     iterations=     8 aa     -2.91945        0.220664E-01    0.391892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91276344     iterations=    16 aa     0.761598         1.40110        0.508095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95433252     iterations=    10 aa      1.37712       -0.741159         1.19467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28852322     iterations=    14 aa     -2.32153         1.47696         1.42144    
guidesymopt> BEST orientation guidesym value     -20.34137632     for aa     0.7920728498       -0.1279773744         1.133937225     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7498821     RMS=    0.7018721813E-02
guidesymcheck> mean and sd:         0.4793493624        0.3190942714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4671056946        0.2991075322 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4139286746        2.5080273428       -3.4244927105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55229 E=    -119.276156495296     steps=   65 RMS= 0.61066E-02 Markov E=    -120.749882092186     t=     3336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55230 E=    -120.329830595626     steps=   69 RMS= 0.74636E-02 Markov E=    -120.749882092186     t=     3336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55231 E=    -120.712435836620     steps=   99 RMS= 0.72139E-02 Markov E=    -120.749882092186     t=     3336.9
guidesymopt> initial guidesym value for identity orientation=    -19.92869999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12789088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80425411     iterations=    11 aa      2.11937       -0.658883E-01    -1.56583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84204570     iterations=    10 aa     0.766136        -2.52015       -0.410009    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33831736     iterations=    10 aa     0.867202        -1.77523       -0.366862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41058097     iterations=    12 aa     -1.22248        0.677625        -2.75369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04131174     iterations=     6 aa    -0.123379       -0.364261        -1.95386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74357941     iterations=    10 aa     -2.46841       -0.217496         1.61333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87520028     iterations=     6 aa     -1.57655         1.00246       -0.595011    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46832317     iterations=    17 aa     0.980468        0.250220        -1.11655    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46832317     iterations=    15 aa     -2.29586       -0.274085       -0.805036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33831736     iterations=    11 aa     -2.74087        -1.14142        -1.88242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22876376     iterations=    16 aa    -0.744618        0.576193        0.156915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08555627     iterations=     7 aa     -2.45313       -0.123762         1.11261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33831736     iterations=    14 aa      2.15178        0.947058         1.50079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00035101     iterations=     9 aa     -1.73202       -0.705638        -1.79949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39153605     iterations=    11 aa     0.520059E-01   -0.916921        -1.44737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00035101     iterations=    25 aa     -1.07091        -1.24959        -1.11509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22876376     iterations=    11 aa    -0.562701        0.760207       -0.351859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95033951     iterations=    19 aa      1.23255        0.791774         1.84453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74357941     iterations=    10 aa     0.831551       -0.882204        0.879850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04131174     iterations=    10 aa     0.406854        0.211766         2.74745    
guidesymopt> BEST orientation guidesym value     -20.46832317     for aa     -2.295857857       -0.2740845130       -0.8050362727     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7124358     RMS=    0.7213902214E-02
guidesymcheck> mean and sd:         0.5195405135        0.4224651342 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5094973770        0.4118059895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55232 E=    -119.736458073672     steps=  147 RMS= 0.74998E-02 Markov E=    -120.712435836620     t=     3337.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55233 E=    -120.046680837623     steps=  141 RMS= 0.78399E-02 Markov E=    -120.712435836620     t=     3337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55234 E=    -119.718791119717     steps=   94 RMS= 0.69541E-02 Markov E=    -120.712435836620     t=     3337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55235 E=    -119.605609950711     steps=  136 RMS= 0.75138E-02 Markov E=    -120.712435836620     t=     3337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55236 E=    -119.508228309751     steps=  120 RMS= 0.75466E-02 Markov E=    -120.712435836620     t=     3337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55237 E=    -120.093404991041     steps=  123 RMS= 0.48556E-02 Markov E=    -120.712435836620     t=     3337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55238 E=    -118.815634837540     steps=  132 RMS= 0.70217E-02 Markov E=    -120.712435836620     t=     3337.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55239 E=    -119.430919149591     steps=  130 RMS= 0.69691E-02 Markov E=    -120.712435836620     t=     3337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55240 E=    -120.388517569672     steps=   71 RMS= 0.67690E-02 Markov E=    -120.712435836620     t=     3337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55241 E=    -119.855092081632     steps=  181 RMS= 0.62392E-02 Markov E=    -120.712435836620     t=     3337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55242 E=    -120.113757454105     steps=  152 RMS= 0.70381E-02 Markov E=    -120.712435836620     t=     3337.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55243 E=    -120.253050829941     steps=  148 RMS= 0.74536E-02 Markov E=    -120.712435836620     t=     3337.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55244 E=    -120.701107840146     steps=   81 RMS= 0.67085E-02 Markov E=    -120.712435836620     t=     3337.9
guidesymopt> initial guidesym value for identity orientation=    -19.56966876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38019272    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82033385     iterations=     7 aa      2.85336       -0.562682        0.307903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83563629     iterations=    11 aa    -0.186771         1.67449        0.140048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26777288     iterations=    11 aa     -2.49194         1.75629       -0.880144    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39616403     iterations=    18 aa      2.70800        -1.27457         1.48995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20695975     iterations=    16 aa     -1.14425       -0.128661E-01    -1.50502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38019272     iterations=    13 aa    -0.202383        -1.05234        -1.73655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32127886     iterations=     9 aa      2.25627       -0.290810        0.627031    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.42853213     iterations=     9 aa     -1.48541        -1.95139        -1.68038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11430082     iterations=    18 aa      2.07227       -0.679698E-01   -0.857592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16887260     iterations=     7 aa    -0.993894        -1.03195         1.29358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26777288     iterations=    12 aa     -2.34405         2.03632       -0.886656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11430082     iterations=    18 aa      1.09555        -1.38860         2.65669    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.42853213     iterations=     8 aa    -0.440262        -2.11651        -1.24116    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89100953     iterations=     8 aa      1.19523        0.252271        -2.08056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05700884     iterations=    13 aa     0.806229       -0.710306         2.73925    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26777288     iterations=    13 aa     0.994188        -2.54799        0.633562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88223968     iterations=    11 aa    -0.412081E-01   -0.234056       -0.409496E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.42853213     iterations=    18 aa      1.95938       -0.440006        0.760395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39616403     iterations=    10 aa    -0.322856        -2.23560        0.572733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38019272     iterations=    12 aa     0.435909       -0.831734       -0.506242    
guidesymopt> BEST orientation guidesym value     -20.42853213     for aa      1.959380293       -0.4400058480        0.7603950558     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7011078     RMS=    0.6708464532E-02
guidesymcheck> mean and sd:         0.5134121684        0.4226978274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.4086707325        2.4086707325       -3.4273394048
guidesymcheck> mean and sd:         0.4841120972        0.3823226567 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.1541579982        4.5628287307       -3.4273394048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55245 E=    -120.908039037653     steps=  139 RMS= 0.64825E-02 Markov E=    -120.701107840146     t=     3338.0
guidesymopt> initial guidesym value for identity orientation=    -19.80508277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62629765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00241274     iterations=     6 aa     -1.25069       -0.132485        0.178650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62629765     iterations=    10 aa     0.672131        0.668562       -0.171748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44592908     iterations=    10 aa    -0.976161       -0.256252        -1.19077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00241274     iterations=    11 aa      1.29327        -1.63232        -1.18690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41436820     iterations=    12 aa    -0.576026        0.695596       -0.780750    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62629765     iterations=    12 aa      1.12211       -0.770100        -2.64536    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62629765     iterations=    12 aa      2.33920        -1.65124         1.46187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59065018     iterations=    18 aa    -0.975774       -0.866989         2.60415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59878920     iterations=    14 aa     -2.36000       -0.498258         1.05156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41436820     iterations=    10 aa      1.89415        -1.24441       -0.127838    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95658471     iterations=     9 aa     -1.09057         2.40788        -1.33819    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62629765     iterations=    16 aa     -2.24137         1.55081        -1.39043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45927668     iterations=    16 aa     -1.13680        0.308994        -1.86054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45927668     iterations=    14 aa      1.85879         1.09857       -0.267829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36030271     iterations=    10 aa    -0.150191         1.19510        -1.06272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18322137     iterations=     6 aa    -0.471077        0.252525       -0.209431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59878920     iterations=    18 aa     0.320659       -0.938766       -0.841133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05313580     iterations=     8 aa     -1.12694        -1.57393       -0.994757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45927668     iterations=    24 aa     -2.57361         1.54985         1.57388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16384596     iterations=    10 aa     0.768040        -1.24385        0.877740    
guidesymopt> BEST orientation guidesym value     -20.62629765     for aa      1.122108968       -0.7700996185        -2.645364763     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9080390     RMS=    0.6482474178E-02
guidesymcheck> mean and sd:         0.5054494117        0.4175692979 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7955656934        1.7955656934       -3.1256622962
      30        1.8985303991        1.8985303991       -3.6835551544
guidesymcheck> suggest replacing atom       30 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55246 E=     -119.5998654656 steps=   77 RMS= 0.50511E-02                               t=     3338.1
guidesymcheck> suggest replacing atom       61 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55247 E=     -120.8643637825 steps=   87 RMS= 0.70599E-02                               t=     3338.1
guidesymcheck> mean and sd:         0.5230917059        0.4271208309 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.9463935702        2.9717164468       -2.9951393661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55248 E=    -120.450165447279     steps=   97 RMS= 0.79584E-02 Markov E=    -120.908039037653     t=     3338.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55249 E=    -120.081752836251     steps=  135 RMS= 0.71589E-02 Markov E=    -120.908039037653     t=     3338.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55250 E=    -120.546804987904     steps=   58 RMS= 0.50991E-02 Markov E=    -120.908039037653     t=     3338.3
guidesymopt> initial guidesym value for identity orientation=    -19.91026966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44177649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12128497     iterations=    10 aa     0.473623E-01     1.45947         1.58352    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61915719     iterations=     7 aa    -0.837651        -1.11599        -2.49785    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61915719     iterations=     8 aa      1.88837         1.95803        -1.49913    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97616764     iterations=     9 aa      1.74254        0.805324        0.455445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44177649     iterations=    14 aa     0.890800         1.05878        -2.75899    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61915719     iterations=     7 aa     -2.31711       -0.264864         1.02168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18455886     iterations=    20 aa      1.37359       -0.469213        0.285242E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18015391     iterations=     8 aa    -0.230929         2.14989        0.620390E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32784621     iterations=     9 aa     0.124246         1.64171       -0.614543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41116622     iterations=    10 aa    -0.839964       -0.474639         1.80842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39521366     iterations=    12 aa     0.731064E-02     2.24623        0.717332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18455886     iterations=     8 aa     0.544380E-01     2.08016        -1.75228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25710181     iterations=    19 aa      1.14301         1.17613        -2.59011    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00604618     iterations=     8 aa     -1.48584       -0.969652         1.90026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51542314     iterations=    16 aa     0.736607         2.11431        0.619946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00604618     iterations=     5 aa      1.63142         1.43431         1.85022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41116622     iterations=    13 aa      1.96221        -1.23037       -0.108318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51542314     iterations=     8 aa      2.07422        0.723930       -0.396008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59586930     iterations=    14 aa     0.912884        0.609896         2.23284    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61755349     iterations=    10 aa     -1.26575        -1.77675        0.849814E-01
guidesymopt> BEST orientation guidesym value     -20.61915719     for aa     -2.317105638       -0.2648640990         1.021675663     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5468050     RMS=    0.5099107190E-02
guidesymcheck> mean and sd:         0.4839544416        0.3353163824 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4992268966        0.3930530034 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2873985325        3.5165926223       -3.3722347124
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55251 E=    -119.168207929100     steps=   91 RMS= 0.67431E-02 Markov E=    -120.546804987904     t=     3338.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55252 E=    -118.780075377461     steps=  135 RMS= 0.66785E-02 Markov E=    -120.546804987904     t=     3338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55253 E=    -120.360567514157     steps=  100 RMS= 0.72130E-02 Markov E=    -120.546804987904     t=     3338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55254 E=    -120.675763352348     steps=  107 RMS= 0.73671E-02 Markov E=    -120.546804987904     t=     3338.6
guidesymopt> initial guidesym value for identity orientation=    -20.04080389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54162517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45790880     iterations=    11 aa     0.532230         2.22460        0.711159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45621623     iterations=     8 aa     -1.56450        0.450023        -2.01599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54162517     iterations=    17 aa     0.949673        -2.32318         1.15467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21322086     iterations=    13 aa     -2.45470        -1.05942       -0.177143    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66826472     iterations=    15 aa    -0.353820         2.19688       -0.671391    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66826472     iterations=    19 aa     0.553321       -0.833053       -0.296043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50911192     iterations=     8 aa     -1.14365        -2.33092        -1.30879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54162517     iterations=    13 aa      1.31871        -2.23667         1.26109    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99046194     iterations=     8 aa     -1.19126        0.993901         1.50819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45790880     iterations=    13 aa     -1.06176        0.356100        -1.84408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95945867     iterations=    10 aa     0.835148         1.94968        -1.03260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99488273     iterations=    14 aa      2.33038         2.15795        0.342806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50911192     iterations=     9 aa     -1.20738        -2.31699        -1.32498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87255280     iterations=     9 aa    -0.252051        -1.12212         2.07716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45621623     iterations=     8 aa     -1.17457       -0.638573       -0.757527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32653387     iterations=    12 aa    -0.362203        0.835880        -1.39320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33698065     iterations=     9 aa      1.18053       -0.493482        -1.70974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94168203     iterations=    14 aa    -0.712584        -2.63932        -2.15060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89734912     iterations=     9 aa     -2.31769        0.847649        -1.64576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45790880     iterations=    11 aa      1.86569         1.15671       -0.148746    
guidesymopt> BEST orientation guidesym value     -20.66826472     for aa     0.5533205821       -0.8330529987       -0.2960427618     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6757634     RMS=    0.7367104836E-02
guidesymcheck> mean and sd:         0.4582946244        0.2986585610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4521328357        0.2868649518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55255 E=    -120.206169507853     steps=  156 RMS= 0.72107E-02 Markov E=    -120.675763352348     t=     3338.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55256 E=    -119.991363895792     steps=  294 RMS= 0.64427E-02 Markov E=    -120.675763352348     t=     3338.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55257 E=    -120.674006766766     steps=  148 RMS= 0.72776E-02 Markov E=    -120.675763352348     t=     3339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55258 E=    -119.680921382986     steps=  102 RMS= 0.59389E-02 Markov E=    -120.674006766766     t=     3339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55259 E=    -119.543778105000     steps=  131 RMS= 0.60225E-02 Markov E=    -120.674006766766     t=     3339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55260 E=    -120.322674732069     steps=  117 RMS= 0.73524E-02 Markov E=    -120.674006766766     t=     3339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55261 E=    -119.975589968035     steps=   68 RMS= 0.65978E-02 Markov E=    -120.674006766766     t=     3339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55262 E=    -119.723689472140     steps=  120 RMS= 0.61906E-02 Markov E=    -120.674006766766     t=     3339.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55263 E=    -119.813453075302     steps=  133 RMS= 0.69939E-02 Markov E=    -120.674006766766     t=     3339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55264 E=    -120.680397927680     steps=   71 RMS= 0.69728E-02 Markov E=    -120.674006766766     t=     3339.4
guidesymopt> initial guidesym value for identity orientation=    -20.04464025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61734028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50449447     iterations=    25 aa      2.46981       -0.787658        -1.16708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29625738     iterations=     8 aa     -1.36091         1.21586        -1.00579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18688976     iterations=     7 aa      2.05961       -0.198700        -2.30418    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61734028     iterations=     9 aa     -1.76609         2.16453        -1.38588    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83243894     iterations=     8 aa     0.278231       -0.957341       -0.746954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61734028     iterations=    10 aa     -1.81826        -1.27508       -0.515638E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18688976     iterations=     8 aa    -0.759480E-01     1.46756        0.289756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38221935     iterations=    10 aa      1.20309        -1.64081       -0.165091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30212553     iterations=    19 aa      1.44017        -1.04771       -0.840624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57472327     iterations=    12 aa      1.51552         1.31966       -0.111880E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15958760     iterations=    10 aa      2.93225       -0.141096        0.246619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60612486     iterations=    12 aa     0.814541        -1.35868         2.13148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16620102     iterations=    15 aa    -0.631060        -1.64239       -0.919045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18688976     iterations=    24 aa     0.915845        -1.52673        0.988036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37909474     iterations=    15 aa     0.427104         1.10751        -2.09984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57472327     iterations=     8 aa     -2.12736         1.81150         1.75587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10801049     iterations=    11 aa     0.526559        -1.30339        0.647479    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50449447     iterations=    11 aa    -0.179110       -0.907881        0.865788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61734028     iterations=    10 aa    -0.280278         1.11212         2.11816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26497419     iterations=    17 aa     0.297328        0.154858         2.95564    
guidesymopt> BEST orientation guidesym value     -20.83243894     for aa     0.2782307229       -0.9573405130       -0.7469543898     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6803979     RMS=    0.6972768363E-02
guidesymcheck> mean and sd:         0.4494818808        0.3597860138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.4427184942        2.4427184942       -3.8003754234
guidesymcheck> mean and sd:         0.4572502857        0.3703821044 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.6427051237        2.3671830468       -3.1023382713
       6        2.2843125963        2.4443370399       -3.6079267718
guidesymcheck> suggest replacing atom        6 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55265 E=     -120.6737369194 steps=   51 RMS= 0.71078E-02                               t=     3339.5
guidesymcheck> suggest replacing atom       34 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55266 E=     -118.9217275116 steps=   52 RMS= 0.68650E-02                               t=     3339.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55267 E=    -118.753385314883     steps=   83 RMS= 0.69297E-02 Markov E=    -120.680397927680     t=     3339.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55268 E=    -120.046246056836     steps=   77 RMS= 0.76070E-02 Markov E=    -120.680397927680     t=     3339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55269 E=    -119.829069381829     steps=   69 RMS= 0.76915E-02 Markov E=    -120.680397927680     t=     3339.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55270 E=    -120.823885859073     steps=   92 RMS= 0.54183E-02 Markov E=    -120.680397927680     t=     3339.7
guidesymopt> initial guidesym value for identity orientation=    -20.16029942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81439322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35904671     iterations=    10 aa    -0.265066       -0.629665E-01    -2.54691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91033422     iterations=    13 aa     -2.67227        0.286103         1.35988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44912637     iterations=    13 aa      2.14148         1.38793        0.909222    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77427407     iterations=    18 aa      1.80866         1.97053        -1.32162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33026297     iterations=     7 aa    -0.264734       -0.231697        -2.63958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37938537     iterations=    12 aa     0.652359        -2.59422         1.67172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77427407     iterations=    13 aa     -1.68677         1.44511        0.233730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58945992     iterations=    12 aa      2.19145       -0.408377        0.657389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77427407     iterations=    11 aa      1.03333       -0.960302E-01     1.52136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06265497     iterations=    12 aa    -0.238126       -0.132680         2.30088    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81439322     iterations=    11 aa     0.382672         1.98311        0.742843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23847931     iterations=    12 aa     0.266985         1.76400        0.263907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57199176     iterations=    13 aa     0.793149        -2.41389         1.16964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66212799     iterations=    13 aa     0.424783       -0.543391        0.120243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29940828     iterations=    10 aa    -0.468772       -0.402910       -0.883086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39115957     iterations=    11 aa     -1.61215        -1.08260        0.522532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22704279     iterations=    18 aa    -0.304204         1.76274        0.315053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24426379     iterations=     6 aa      1.14501       -0.958077        -1.19251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77427407     iterations=    10 aa     -2.45344       -0.624888         1.16962    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81439322     iterations=    11 aa      2.13369       -0.854186        -1.45732    
guidesymopt> BEST orientation guidesym value     -20.81439322     for aa     0.3826716698         1.983112228        0.7428432417     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8238859     RMS=    0.5418338584E-02
guidesymcheck> mean and sd:         0.4760607851        0.3827488770 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2236307402        2.2236307402       -3.6890331123
guidesymcheck> mean and sd:         0.4874692127        0.3750105249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9582677564        4.1818984966       -3.6890331123
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55271 E=    -120.943023078135     steps=   92 RMS= 0.59726E-02 Markov E=    -120.823885859073     t=     3339.8
guidesymopt> initial guidesym value for identity orientation=    -20.03736540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67832431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05996532     iterations=     7 aa    -0.314428       -0.461803         1.07659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61542285     iterations=    10 aa     0.384105        0.923502        0.942882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36465746     iterations=     6 aa     -1.63442         2.10702         1.27339    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67832431     iterations=    11 aa    -0.655876       -0.995574        -2.26968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36900462     iterations=     7 aa     0.576488       -0.328018E-01    -1.83606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40148652     iterations=    13 aa      2.42152        0.603842         1.10054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36465746     iterations=    10 aa      2.35143        -1.27787        -1.28180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36900462     iterations=    12 aa    -0.132269        0.558275         1.79750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04537347     iterations=    11 aa      1.75157        0.929571E-01    -1.82561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12901695     iterations=     9 aa     -1.86913       -0.289453E-01    -2.21388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61542285     iterations=    22 aa     -1.39062        -1.69545        0.249033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18283530     iterations=    10 aa    -0.618539        -2.35203        -2.20544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39347030     iterations=     7 aa     -2.12714        -1.30706       -0.572162E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39347030     iterations=     8 aa     0.706444       -0.320741        -2.00602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36465746     iterations=     7 aa    -0.240349         2.36529        0.832225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34477214     iterations=    12 aa      1.02728       -0.662362        -1.50011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50927583     iterations=    22 aa     0.288714        -1.38964         1.55688    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61542285     iterations=    10 aa     -2.27151       -0.758621E-01   -0.697298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40148652     iterations=    16 aa      2.30758       -0.331917        0.749860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61542285     iterations=    15 aa     -2.21246         1.14086        -1.17709    
guidesymopt> BEST orientation guidesym value     -20.67832431     for aa     -1.703948170         1.434108330        0.2277526553     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9430231     RMS=    0.5972602366E-02
guidesymcheck> mean and sd:         0.4745818691        0.4001730815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.6022412257        2.6022412257       -3.1728229655
guidesymcheck> mean and sd:         0.5036825782        0.3871643367 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.7564140549        2.3719086950       -3.6705476845
       6        1.9584698493        4.5607110749       -3.1728229655
guidesymcheck> suggest replacing atom        6 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55272 E=     -120.4652731254 steps=   89 RMS= 0.75899E-02                               t=     3339.9
guidesymcheck> suggest replacing atom       36 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55273 E=     -119.3348409025 steps=   72 RMS= 0.76939E-02                               t=     3339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55274 E=    -119.808144732607     steps=  114 RMS= 0.63468E-02 Markov E=    -120.943023078135     t=     3340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55275 E=    -120.938238860735     steps=   91 RMS= 0.76817E-02 Markov E=    -120.943023078135     t=     3340.0
guidesymopt> initial guidesym value for identity orientation=    -20.15502947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49812299    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14162830     iterations=     9 aa     -2.87209         1.01922        0.542931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92266271     iterations=    15 aa      1.62455        -1.35501        0.930796    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61919571     iterations=     8 aa     0.360565        -1.39356         1.73574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61252182     iterations=    15 aa     -1.79865        -1.12394       -0.103481    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62529741     iterations=    20 aa     0.666698        -2.12844       -0.515808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48661191     iterations=    17 aa     0.413670        0.107783        -1.17245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18432302     iterations=    16 aa      2.16051       -0.290021         2.71863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07943557     iterations=    10 aa     -2.49022       -0.182935E-01     2.13234    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62529741     iterations=    10 aa     0.258189         1.09467        -1.81450    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82187310     iterations=    13 aa     0.502333       -0.751469       -0.260073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13524613     iterations=    15 aa      1.19068       -0.551260        0.654946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61252182     iterations=     6 aa      1.04818        0.165357       -0.888889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02409004     iterations=     9 aa      1.27414         1.37447         1.21365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62529741     iterations=    14 aa    -0.501606        0.826184       -0.402930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17507084     iterations=    11 aa      1.58522         1.25932        -1.78692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61252182     iterations=     9 aa     -2.04022       -0.660575       -0.392613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14162830     iterations=    10 aa    -0.362330       -0.184556        -1.75740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98103596     iterations=    10 aa      1.26159       -0.491587         1.54470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13626772     iterations=    15 aa      2.78249       -0.381199E-01   -0.823487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49812299     iterations=    21 aa      2.10901        -1.33087        -1.41710    
guidesymopt> BEST orientation guidesym value     -20.82187310     for aa     0.5023327507       -0.7514688176       -0.2600728143     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9382389     RMS=    0.7681717581E-02
guidesymcheck> mean and sd:         0.4569429255        0.3218293274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532275768        0.3073164219 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55276 E=    -120.377616703930     steps=   81 RMS= 0.74781E-02 Markov E=    -120.938238860735     t=     3340.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55277 E=    -120.944179587882     steps=  109 RMS= 0.43882E-02 Markov E=    -120.938238860735     t=     3340.2
guidesymopt> initial guidesym value for identity orientation=    -20.15662607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67032385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52914287     iterations=     8 aa    -0.327764        0.456727         2.61796    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67032385     iterations=    16 aa      2.12517       -0.587574        -1.35556    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85069457     iterations=     7 aa     0.817198       -0.414740        0.687794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11009496     iterations=     9 aa    -0.637870         2.53611        0.523938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20803275     iterations=    17 aa     0.857412E-01    -1.51638       -0.452448    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63618976     iterations=    14 aa     -1.72978         2.09602        -1.52049    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10821567     iterations=    27 aa    -0.182859        -1.40316       -0.309090E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27014082     iterations=     8 aa     0.324310E-02   -0.117568        -1.87685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64520739     iterations=    25 aa      1.33107        -1.72339       -0.127000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04098963     iterations=    11 aa     -1.74753        -2.43130       -0.456811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52914287     iterations=    15 aa      2.84084        -1.42259        0.643028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52914287     iterations=    10 aa     -2.44173        -1.26855       -0.213239    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85069457     iterations=     7 aa    -0.907849       -0.942165        -2.71236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67032385     iterations=    11 aa      1.14715         1.54561        0.171899    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85069457     iterations=     9 aa     -1.22413         1.88805       -0.168734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67032385     iterations=    26 aa      1.29580         1.41841        0.353117E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63618976     iterations=    23 aa      1.29957        -2.28127         1.45432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64520739     iterations=     6 aa     -1.11259       -0.223588         1.81923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52914287     iterations=    11 aa     0.493191       -0.367320        -2.93873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10821567     iterations=     9 aa     -1.64045       -0.515376        -1.83983    
guidesymopt> BEST orientation guidesym value     -20.85069457     for aa    -0.9078487935       -0.9421652465        -2.712359359     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9441796     RMS=    0.4388213606E-02
guidesymcheck> mean and sd:         0.4574762551        0.3239020338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4542677879        0.3157095243 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55278 E=    -120.726307555584     steps=   80 RMS= 0.68797E-02 Markov E=    -120.944179587882     t=     3340.3
guidesymopt> initial guidesym value for identity orientation=    -19.88549426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77400664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77400664     iterations=    14 aa     -2.38947       -0.384098         1.04393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54737897     iterations=     7 aa      1.37497       -0.697881E-01   -0.322714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40514785     iterations=     7 aa    -0.981236       -0.913177        0.677425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12976964     iterations=    12 aa     0.586829        -1.37456        0.102880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17379576     iterations=    14 aa      1.80923         2.67785       -0.385090    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77400664     iterations=     9 aa     0.547811       -0.780589       -0.232062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09659309     iterations=     9 aa    -0.395178       -0.590121         2.72375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60457199     iterations=    11 aa    -0.277443       -0.951738         1.12981    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08496625     iterations=    13 aa     0.876300         2.63507        0.341959E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09659309     iterations=     5 aa    -0.700519        -2.87413       -0.747816    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82213266     iterations=    10 aa      1.65032        -1.33318        0.239432E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13496686     iterations=    10 aa     0.991059         1.39712       -0.854698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73014913     iterations=    31 aa     -1.61077        -1.95401        -1.51539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19827672     iterations=     9 aa     0.785270        -1.94151        -1.18080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54737897     iterations=    10 aa     -1.53700       -0.959256        0.597902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77400664     iterations=    13 aa     0.890853         2.31206        -1.14049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57961775     iterations=    14 aa      2.16617       -0.641177        -1.19636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73014913     iterations=    13 aa      1.54066        0.916810        -2.90746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76793897     iterations=    10 aa     0.148560         2.40909       -0.884939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34680325     iterations=     9 aa     0.533766E-01    0.607993         1.13967    
guidesymopt> BEST orientation guidesym value     -20.82213266     for aa      1.650315424        -1.333177856        0.2394321849E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7263076     RMS=    0.6879667855E-02
guidesymcheck> mean and sd:         0.4796389958        0.3571523704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5965715134        1.5965715134       -3.5321556621
guidesymcheck> mean and sd:         0.4340383119        0.2701218087 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55279 E=    -119.285637650643     steps=  112 RMS= 0.56380E-02 Markov E=    -120.726307555584     t=     3340.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55280 E=    -120.752018839732     steps=   70 RMS= 0.52685E-02 Markov E=    -120.726307555584     t=     3340.4
guidesymopt> initial guidesym value for identity orientation=    -19.87323012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78651860    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20908063     iterations=     9 aa    -0.476149       -0.495288       -0.404630    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78493204     iterations=    17 aa     -2.20736        0.536008        0.663820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43529787     iterations=    15 aa      1.22826         1.43851        0.736693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27435422     iterations=     9 aa     -2.72565        0.155195       -0.630189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32649970     iterations=    12 aa      1.07957        -1.54865        -1.12370    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99244914     iterations=    18 aa      1.43096        -1.57617       -0.148978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78493204     iterations=    13 aa      1.09152         2.26896        -1.20067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78493204     iterations=     8 aa      2.03021         1.89287        -1.43195    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99244914     iterations=    14 aa     0.132274         3.43837         1.50312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70980374     iterations=    10 aa    -0.174731         1.23557         1.78721    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99244914     iterations=    10 aa    -0.947969        0.405358        0.553381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78651860     iterations=    17 aa    -0.274309        -1.11488         1.12145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78493204     iterations=    10 aa     -1.53767         1.55855        0.543953E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78651860     iterations=    11 aa     -1.07357       -0.293092       -0.785192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78651860     iterations=    11 aa      1.23726        -1.18572         2.84165    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99244914     iterations=    19 aa      1.49454        -1.51319       -0.993059E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78651860     iterations=     7 aa     -1.01928       -0.408335       -0.580141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78493204     iterations=    14 aa      1.12751        0.499048         2.27295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89316909     iterations=     9 aa      1.10296       -0.391346       -0.227624E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91585993     iterations=     6 aa     -1.33037         1.01581         1.70965    
guidesymopt> BEST orientation guidesym value     -20.99244914     for aa    -0.9479691237        0.4053576713        0.5533812844     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7520188     RMS=    0.5268465452E-02
guidesymcheck> mean and sd:         0.4159335259        0.2547323081 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4507463757        0.3340217139 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.5887013912        2.6995671437       -3.4931239459
      15        1.6361414351        2.3566072694       -3.1659459209
guidesymcheck> suggest replacing atom       15 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55281 E=     -120.2004218814 steps=   50 RMS= 0.55446E-02                               t=     3340.5
guidesymcheck> suggest replacing atom       16 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55282 E=     -120.2341837298 steps=  128 RMS= 0.75395E-02                               t=     3340.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55283 E=    -120.323898719915     steps=  124 RMS= 0.54894E-02 Markov E=    -120.752018839732     t=     3340.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55284 E=    -119.206106165438     steps=   85 RMS= 0.63814E-02 Markov E=    -120.752018839732     t=     3340.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55285 E=    -120.649746840359     steps=   95 RMS= 0.69895E-02 Markov E=    -120.752018839732     t=     3340.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55286 E=    -120.522853300567     steps=   84 RMS= 0.54682E-02 Markov E=    -120.752018839732     t=     3340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55287 E=    -120.636409186026     steps=   59 RMS= 0.79228E-02 Markov E=    -120.752018839732     t=     3340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55288 E=    -120.003298854981     steps=   66 RMS= 0.71045E-02 Markov E=    -120.752018839732     t=     3340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55289 E=    -120.501675667650     steps=   75 RMS= 0.76446E-02 Markov E=    -120.752018839732     t=     3340.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55290 E=    -119.983163858443     steps=  108 RMS= 0.70666E-02 Markov E=    -120.752018839732     t=     3341.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55291 E=    -120.759472568412     steps=   64 RMS= 0.52642E-02 Markov E=    -120.752018839732     t=     3341.0
guidesymopt> initial guidesym value for identity orientation=    -19.82637262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55460274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95678593     iterations=     8 aa    -0.246135        0.101905         1.24611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17137537     iterations=    15 aa     0.208712       -0.441651E-01   -0.520984E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24174305     iterations=    23 aa    -0.631210         1.73781        -1.75906    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85502414     iterations=    12 aa    -0.403315        0.979146       -0.860359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74710034     iterations=    11 aa     -1.62557         1.18033       -0.433840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88717423     iterations=    12 aa     -2.08335       -0.304526E-01     1.92746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92743372     iterations=     6 aa    -0.204086       -0.918200       -0.579648    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15155894     iterations=     8 aa      1.80676        0.834623        0.963083    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85502414     iterations=    15 aa    -0.305348        -2.33414        -1.10734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24174305     iterations=     9 aa     -1.46730        0.485620       -0.402325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89874231     iterations=    12 aa     0.585567         1.15951        -1.01773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57299552     iterations=    30 aa     -1.05857        0.597362        -2.12029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30654822     iterations=    15 aa    -0.737969         2.15805        -1.80411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57299552     iterations=    17 aa      2.09854        0.653723       -0.407298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55460274     iterations=    10 aa      1.09772        0.184803       -0.911856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55460274     iterations=     9 aa     -2.12241         1.11972        -1.30316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97460531     iterations=    13 aa     -1.28883         2.60579        0.439550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30346765     iterations=    16 aa      1.07353       -0.188377        -2.06406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35943765     iterations=    11 aa    -0.686391E-01    0.910152         1.66598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15155894     iterations=    12 aa     0.806349         1.83437        -2.68989    
guidesymopt> BEST orientation guidesym value     -20.85502414     for aa    -0.3053475727        -2.334140582        -1.107344064     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7594726     RMS=    0.5264209657E-02
guidesymcheck> mean and sd:         0.4694336796        0.3853542998 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4386489967        0.3484095155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.7652198643        2.7628131271       -3.5474878690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55292 E=    -119.078759068789     steps=   83 RMS= 0.69633E-02 Markov E=    -120.759472568412     t=     3341.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55293 E=    -119.992936504005     steps=   73 RMS= 0.61348E-02 Markov E=    -120.759472568412     t=     3341.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55294 E=    -119.848606659877     steps=  107 RMS= 0.65796E-02 Markov E=    -120.759472568412     t=     3341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55295 E=    -120.051341100659     steps=   70 RMS= 0.72877E-02 Markov E=    -120.759472568412     t=     3341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55296 E=    -119.493608746442     steps=  109 RMS= 0.66965E-02 Markov E=    -120.759472568412     t=     3341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55297 E=    -120.344993004166     steps=  105 RMS= 0.63419E-02 Markov E=    -120.759472568412     t=     3341.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55298 E=    -119.826025159485     steps=  144 RMS= 0.49265E-02 Markov E=    -120.759472568412     t=     3341.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55299 E=    -120.223057655167     steps=  124 RMS= 0.79874E-02 Markov E=    -120.759472568412     t=     3341.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55300 E=    -120.592458103283     steps=  193 RMS= 0.76623E-02 Markov E=    -120.759472568412     t=     3341.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55301 E=    -118.937956213650     steps=  108 RMS= 0.66753E-02 Markov E=    -120.759472568412     t=     3341.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55302 E=    -120.146003512288     steps=   69 RMS= 0.77182E-02 Markov E=    -120.759472568412     t=     3341.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55303 E=    -120.749236530438     steps=   56 RMS= 0.78154E-02 Markov E=    -120.759472568412     t=     3341.8
guidesymopt> initial guidesym value for identity orientation=    -19.89505119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66268823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39743947     iterations=     8 aa    -0.842331         1.62437        -2.26235    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70287311     iterations=    12 aa     0.883068         2.30473        -1.12579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88620558     iterations=     5 aa     -1.78876       -0.805154        -1.39543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88620558     iterations=     8 aa      1.14879        -1.49531         1.17467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66268823     iterations=    10 aa     0.955638        0.488480       -0.362456    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70287311     iterations=    11 aa     0.960628       -0.279837         1.04112    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70287311     iterations=     8 aa     -1.46907         1.62456        0.152752E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89780696     iterations=    13 aa      2.13376         1.33119         1.34128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98344898     iterations=    21 aa    -0.105148        0.209604       -0.416083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70287311     iterations=    15 aa     -1.25271         1.80018       -0.128158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66268823     iterations=    12 aa     0.613342E-01     1.19130         1.51278    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89780696     iterations=    12 aa    -0.907601        -2.32067        -1.31326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70287311     iterations=    16 aa      1.05556       -0.401129E-01     1.48690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03233343     iterations=    11 aa    -0.574244         1.60550        0.619575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66268823     iterations=    10 aa    -0.487126        -2.12560        0.801752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26425622     iterations=     7 aa      1.44397         1.41462         1.34340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88154143     iterations=    11 aa      1.19439        -1.73411        0.891674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70287311     iterations=     9 aa     -2.28185        -1.34762         1.34101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28938289     iterations=    10 aa     -1.66588         2.47728       -0.215684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65123063     iterations=     9 aa     -1.77671         2.16717         1.47834    
guidesymopt> BEST orientation guidesym value     -20.89780696     for aa    -0.9076011329        -2.320665289        -1.313260069     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7492365     RMS=    0.7815367865E-02
guidesymcheck> mean and sd:         0.4665822318        0.3666376065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6558702142        1.6558702142       -3.1630032171
guidesymcheck> mean and sd:         0.4320930254        0.3296416707 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.7820336200        2.7090899845       -3.5557985930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55304 E=    -120.699729401689     steps=   83 RMS= 0.56826E-02 Markov E=    -120.749236530438     t=     3341.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.90689176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80089604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53427872     iterations=    10 aa     0.713003        0.336108       -0.578864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06612622     iterations=    16 aa      1.79177        0.273606        -1.99926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34216869     iterations=    16 aa    -0.346762        -2.12967         1.66729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70008259     iterations=    11 aa    -0.321015        -1.05015         1.01816    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70008259     iterations=     8 aa     0.748840         2.02103        0.601045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70008259     iterations=    10 aa      1.79291         1.09768       -0.194475    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82294078     iterations=    15 aa     -2.22113        0.464100        -1.11219    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12372657     iterations=    15 aa     0.565843        -2.11660       -0.702801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13998482     iterations=    10 aa     -1.58098         1.60925        -2.04707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06612622     iterations=    15 aa      1.55669        -1.22192         1.48806    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12372657     iterations=    11 aa    -0.968635        0.404933        0.570593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80089604     iterations=    17 aa    -0.884679         2.01636       -0.361947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06612622     iterations=    10 aa     0.108367E-02    -1.71720        0.214047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89071095     iterations=    16 aa      1.30427       -0.890674        0.396241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04526299     iterations=    13 aa    -0.345243       -0.924529E-04     2.20110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13998482     iterations=     8 aa     -1.43717         1.90223        -2.16510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09877001     iterations=     9 aa      2.78223        0.610579       -0.446250    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12372657     iterations=    15 aa    -0.866398        -2.31267        -1.31820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80089604     iterations=    12 aa     0.215024         2.32661       -0.897211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06612622     iterations=    11 aa     -2.07714       -0.359996        -1.73853    
guidesymopt> BEST orientation guidesym value     -21.12372657     for aa     0.5658430517        -2.116600412       -0.7028014783     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6997294     RMS=    0.5682558559E-02
guidesymcheck> mean and sd:         0.4833323027        0.4632655457 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.9202452165        1.9202452165       -3.2025800152
      34        2.1150612151        2.1150612151       -2.7438785179
guidesymcheck> suggest replacing atom       34 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55305 E=     -121.0001171585 steps=   85 RMS= 0.77057E-02                               t=     3341.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55306 E=     -120.6991727225 steps=   31 RMS= 0.61969E-02                               t=     3342.0
guidesymcheck> mean and sd:         0.4244243199        0.3547844421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9785256479        3.8987708644       -3.2052474319
guidesymcheck> new minimum improves the energy from     -120.6997294     to     -121.0001172    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55307 E=    -120.464694113683     steps=   81 RMS= 0.66111E-02 Markov E=    -121.000117158536     t=     3342.0
guidesymopt> initial guidesym value for identity orientation=    -19.76583082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80189174    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91776223     iterations=    10 aa     0.926685        0.615572       -0.283137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80189174     iterations=     7 aa      2.27195        0.266806        0.951494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23950910     iterations=    11 aa     0.489408        -1.63518        -1.77579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00324397     iterations=     9 aa      1.70965        0.472775         1.06337    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91776223     iterations=    10 aa      1.24414       -0.214662        -1.61745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61253480     iterations=    20 aa      1.10464        0.567376         2.36209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61253480     iterations=    14 aa     -2.35574        0.322036E-01    0.871196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61253480     iterations=    14 aa     -2.25169        0.442728        0.691766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20436349     iterations=    19 aa      1.18834        -1.32786        -1.20204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80189174     iterations=    14 aa      1.05450         1.14074        -2.77836    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48748064     iterations=    11 aa      2.26091       -0.508643        -1.11455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20436349     iterations=    20 aa     -1.07681        -1.31601         1.44558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23950910     iterations=    20 aa      1.35213       -0.465481       -0.275612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05082374     iterations=    11 aa    -0.552475E-01     1.14775       -0.451954    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91776223     iterations=    19 aa      1.04589        0.427759       -0.636875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23693305     iterations=    13 aa     0.291012        -1.74496         2.27764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61253480     iterations=    14 aa      1.17953         2.26591        -1.21704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34205998     iterations=    10 aa      2.24418        0.358962       -0.312854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48748064     iterations=    17 aa    -0.695804       -0.790915        0.170778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96190847     iterations=    10 aa    -0.163293E-01    0.292893       -0.574231    
guidesymopt> BEST orientation guidesym value     -20.91776223     for aa     0.9266846042        0.6155717261       -0.2831372288     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0001172     RMS=    0.6611079763E-02
guidesymcheck> mean and sd:         0.4496121796        0.4638346514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        3.0794833444        3.0794833444       -3.5578695368
guidesymcheck> mean and sd:         0.4693293750        0.4581935594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.4279550623        3.1552112116       -3.0360046236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55308 E=    -121.005413119011     steps=   71 RMS= 0.69049E-02 Markov E=    -121.000117158536     t=     3342.1
guidesymopt> initial guidesym value for identity orientation=    -19.79088370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86211601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19280623     iterations=     9 aa     0.260517E-02   -0.451231        -2.64846    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16637491     iterations=     7 aa     -2.09932       -0.456431        -1.16338    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01892053     iterations=    17 aa     -2.17616        0.893012E-01   -0.964265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62355739     iterations=    15 aa    -0.795831         2.13484       -0.460421    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01892053     iterations=    11 aa     -1.14758         1.20826         2.67984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05129876     iterations=     7 aa     -1.18519        0.349363        0.134385    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92439971     iterations=     7 aa      1.00446        -1.51749         1.48038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62355739     iterations=    17 aa     0.370585       -0.846964       -0.694373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79612711     iterations=     5 aa     0.480390        0.621328        -1.67416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07640484     iterations=    13 aa     -1.10819        -1.13039        -1.19466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24467700     iterations=     6 aa     -1.42704         1.02022       -0.684185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44448817     iterations=     8 aa     0.466692        -1.18014         2.72234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76819348     iterations=    14 aa    -0.199428         1.11992       -0.934846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86211601     iterations=    18 aa      1.42986        -1.59856       -0.123255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76819348     iterations=     8 aa      2.26748        0.885412         1.39929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07640484     iterations=    12 aa     -1.39531       -0.915338        -1.52181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86211601     iterations=     9 aa      2.28860        0.720337         1.12989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56341604     iterations=    15 aa      2.15929        0.397562       -0.654276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86211601     iterations=     9 aa      1.45396        -1.57574       -0.105190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05129876     iterations=    13 aa    -0.556158         1.23480        -1.34685    
guidesymopt> BEST orientation guidesym value     -21.01892053     for aa     -1.147581314         1.208261394         2.679838125     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0054131     RMS=    0.6904864422E-02
guidesymcheck> mean and sd:         0.4389096984        0.4388319149 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.8175726421        2.8175726421       -3.5118096226
guidesymcheck> mean and sd:         0.4531098931        0.4461499465 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.3070609930        3.2147567224       -3.0066038818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55309 E=    -121.015639602356     steps=   59 RMS= 0.73349E-02 Markov E=    -121.005413119011     t=     3342.1
guidesymopt> initial guidesym value for identity orientation=    -19.84474438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69223447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99252987     iterations=    10 aa    -0.379084       -0.533822       -0.126645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47567386     iterations=    13 aa    -0.227187       -0.932814         1.64768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92148210     iterations=    12 aa      1.41408        -1.59338       -0.119793    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92148210     iterations=    11 aa     -1.19949        -2.25241        -1.37115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67136351     iterations=    14 aa     0.745068       -0.605743        0.306643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02503835     iterations=    11 aa    -0.262368        0.168497         1.43943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22350708     iterations=     8 aa     0.924166        -1.74007        0.264130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69223447     iterations=     7 aa     -1.09353       -0.517974       -0.822150    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93168850     iterations=    16 aa     0.664321        0.894972        0.283354    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93168850     iterations=     6 aa    -0.284021         1.27347         1.78847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92148210     iterations=     8 aa      2.05018         1.63831         1.43984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69223447     iterations=    13 aa    -0.996399       -0.650948       -0.583292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67136351     iterations=    15 aa     -2.39290       -0.616065         1.14147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92148210     iterations=    15 aa     0.732722         1.17567        -2.45231    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93168850     iterations=    10 aa      1.23888       -0.972947E-01    -1.50827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45542285     iterations=    14 aa     -1.71865       -0.305079        0.126559E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95937908     iterations=     7 aa     0.331171         1.41861         2.22565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02503835     iterations=    14 aa     0.299155        0.217205        -2.41473    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93168850     iterations=    21 aa     -2.09393       -0.332820       -0.760103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22350708     iterations=     9 aa     -1.20777        0.540510         1.50070    
guidesymopt> BEST orientation guidesym value     -20.93168850     for aa     -2.093930749       -0.3328195514       -0.7601030936     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0156396     RMS=    0.7334916744E-02
guidesymcheck> mean and sd:         0.4490365585        0.4086773099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.9887928254        1.9887928254       -3.3196348511
guidesymcheck> mean and sd:         0.4603562184        0.4497428284 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.8415403979        3.3994306848       -3.4331472329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55310 E=    -120.729799627948     steps=   71 RMS= 0.54237E-02 Markov E=    -121.015639602356     t=     3342.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55311 E=    -121.012759210280     steps=   63 RMS= 0.65794E-02 Markov E=    -121.015639602356     t=     3342.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55312 E=    -120.649551530414     steps=  104 RMS= 0.63763E-02 Markov E=    -121.012759210280     t=     3342.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55313 E=    -121.013204489717     steps=   52 RMS= 0.62341E-02 Markov E=    -121.012759210280     t=     3342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55314 E=    -119.592371404748     steps=   74 RMS= 0.69854E-02 Markov E=    -121.013204489717     t=     3342.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55315 E=    -120.898198368937     steps=  119 RMS= 0.70840E-02 Markov E=    -121.013204489717     t=     3342.5
guidesymopt> initial guidesym value for identity orientation=    -19.81126888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86551059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58974588     iterations=     8 aa     0.685056       -0.626299        0.159580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58974588     iterations=    12 aa     0.761100         2.35409        -1.07698    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49103147     iterations=     7 aa      2.35430        -1.14322       -0.818955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34188557     iterations=     7 aa      1.67727       -0.321819E-01   -0.272223E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58974588     iterations=    13 aa      1.07115        0.175802         1.81460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33965962     iterations=     8 aa     0.402500        -1.92143       -0.178446    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86551059     iterations=    13 aa     -2.17193         1.22142        -1.46288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35720031     iterations=    13 aa    -0.965259         1.35757        -2.16186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49103147     iterations=    15 aa    -0.616579       -0.377220        0.492818E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86551059     iterations=    16 aa     -2.14051       -0.294045       -0.818854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81188617     iterations=    13 aa      2.11367       -0.368122        0.877092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01046788     iterations=    10 aa      1.01618        -1.41445        0.635554    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86551059     iterations=    15 aa    -0.574915        -2.02690        0.590107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58974588     iterations=     9 aa     0.738551       -0.567508        0.317966    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86551059     iterations=    16 aa      1.02271        -2.17723         1.35507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13072003     iterations=     7 aa     -2.36849        0.896805        -1.69498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77170515     iterations=    17 aa      2.03434         1.61700         1.44670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81188617     iterations=    14 aa      1.30259         1.04646        -2.67592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43409487     iterations=    10 aa      1.38980       -0.104481        0.106879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81188617     iterations=     9 aa     -1.33615       -0.603327         2.26881    
guidesymopt> BEST orientation guidesym value     -20.86551059     for aa     -2.171929126         1.221424486        -1.462875187     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8981984     RMS=    0.7084020267E-02
guidesymcheck> mean and sd:         0.4374590601        0.4093585088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.4730365234        2.4730365234       -3.4267746917
guidesymcheck> mean and sd:         0.4321249861        0.3842072856 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.1791333948        2.6610595784       -3.3939696313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55316 E=    -120.091125795721     steps=   67 RMS= 0.63811E-02 Markov E=    -120.898198368937     t=     3342.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55317 E=    -121.011674098451     steps=   92 RMS= 0.78760E-02 Markov E=    -120.898198368937     t=     3342.6
guidesymopt> initial guidesym value for identity orientation=    -19.88408212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89585362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63063579     iterations=    15 aa     0.690425E-01    -1.26588         1.24585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65193674     iterations=    13 aa     -1.77793         1.37242        0.172632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42478341     iterations=     9 aa     0.492588        -1.60965        -1.87631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05142695     iterations=     7 aa      1.56217         2.42645        0.645751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20597701     iterations=    12 aa      1.47960       -0.761074         2.04222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85314464     iterations=    14 aa     -1.29544       -0.367213         1.94653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85314464     iterations=    14 aa      2.24285        0.379728         1.18750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65193674     iterations=    11 aa     0.543360       -0.721079       -0.201360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53944981     iterations=     9 aa      2.21053        0.683293       -0.193419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96363393     iterations=    12 aa     0.728477        -1.61634        -1.06579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37283108     iterations=     7 aa    -0.943522         1.42888        -2.22568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90353906     iterations=    10 aa    -0.193762        -1.64442         2.50087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39897424     iterations=     8 aa      1.21210       -0.904998        -1.08274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05732221     iterations=     7 aa      1.41814       -0.921792E-01    0.931493    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89585362     iterations=    10 aa    -0.941224        -1.84186        0.348092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65193674     iterations=    19 aa     0.991982       -0.391618E-01     1.43940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48103539     iterations=    10 aa     -2.21039         1.10144        0.106158    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85314464     iterations=    10 aa    -0.610410        0.931490       -0.280348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85314464     iterations=    16 aa      2.15099         1.29169         1.52503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85314464     iterations=    20 aa     -1.37084        -2.05709        -1.48562    
guidesymopt> BEST orientation guidesym value     -20.89585362     for aa    -0.9412242295        -1.841862596        0.3480924942     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0116741     RMS=    0.7875961997E-02
guidesymcheck> mean and sd:         0.4408667524        0.4017898822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.4402884813        2.4402884813       -3.4281936754
guidesymcheck> mean and sd:         0.4427385695        0.3823907269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.2181800225        2.7501279047       -3.4425811148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55318 E=    -120.862960401520     steps=   77 RMS= 0.72120E-02 Markov E=    -121.011674098451     t=     3342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55319 E=    -119.491480310374     steps=   97 RMS= 0.74242E-02 Markov E=    -121.011674098451     t=     3342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55320 E=    -119.280462867460     steps=  118 RMS= 0.70602E-02 Markov E=    -121.011674098451     t=     3342.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55321 E=    -120.861746812802     steps=   87 RMS= 0.78431E-02 Markov E=    -121.011674098451     t=     3342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55322 E=    -120.167290476298     steps=   72 RMS= 0.71911E-02 Markov E=    -121.011674098451     t=     3342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55323 E=    -121.013511222722     steps=   84 RMS= 0.51531E-02 Markov E=    -121.011674098451     t=     3343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55324 E=    -121.013129304481     steps=   71 RMS= 0.70395E-02 Markov E=    -121.013511222722     t=     3343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55325 E=    -121.012627400077     steps=   67 RMS= 0.61358E-02 Markov E=    -121.013129304481     t=     3343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55326 E=    -119.879579935790     steps=   94 RMS= 0.77508E-02 Markov E=    -121.012627400077     t=     3343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55327 E=    -120.465651760804     steps=  133 RMS= 0.55911E-02 Markov E=    -121.012627400077     t=     3343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55328 E=    -119.506241384754     steps=  105 RMS= 0.75991E-02 Markov E=    -121.012627400077     t=     3343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55329 E=    -121.012053223977     steps=   64 RMS= 0.72417E-02 Markov E=    -121.012627400077     t=     3343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55330 E=    -119.726109926527     steps=   88 RMS= 0.76815E-02 Markov E=    -121.012053223977     t=     3343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55331 E=    -120.513914487596     steps=   86 RMS= 0.71682E-02 Markov E=    -121.012053223977     t=     3343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55332 E=    -118.608830180988     steps=  105 RMS= 0.67891E-02 Markov E=    -121.012053223977     t=     3343.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55333 E=    -121.013106652775     steps=   59 RMS= 0.52506E-02 Markov E=    -121.012053223977     t=     3343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55334 E=    -121.011998747038     steps=   51 RMS= 0.75032E-02 Markov E=    -121.013106652775     t=     3343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55335 E=    -119.699170051648     steps=   83 RMS= 0.75940E-02 Markov E=    -121.011998747038     t=     3343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55336 E=    -118.779099685103     steps=  112 RMS= 0.70437E-02 Markov E=    -121.011998747038     t=     3343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55337 E=    -121.013377291933     steps=   55 RMS= 0.64346E-02 Markov E=    -121.011998747038     t=     3343.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55338 E=    -121.012942354325     steps=  109 RMS= 0.77191E-02 Markov E=    -121.013377291933     t=     3343.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55339 E=    -120.782375179515     steps=   77 RMS= 0.76747E-02 Markov E=    -121.012942354325     t=     3343.8
guidesymopt> initial guidesym value for identity orientation=    -19.80611031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70538358    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70538358     iterations=    10 aa     0.222527         1.11510         1.02184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53517862     iterations=    11 aa     0.644730        0.320710       -0.858723    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70538358     iterations=    23 aa     -2.11582       -0.386554       -0.753717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91188700     iterations=    11 aa      1.87602        -2.02183       -0.416589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91834301     iterations=    20 aa      1.23918        -1.58410       -0.819884    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70538358     iterations=    16 aa    -0.125035        -2.17481        0.852088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89920289     iterations=     8 aa    -0.938324E-03     1.71479        0.378685    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00839311     iterations=    14 aa    -0.449602        -1.25024       -0.380566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45709724     iterations=    17 aa     -1.02895         1.66983        -1.48225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92806677     iterations=    10 aa      1.07982         1.11949       -0.727410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53517862     iterations=    12 aa     -2.27029        -1.02798       -0.421801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95091535     iterations=     8 aa     0.557355        -1.31456       -0.946091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53517862     iterations=     8 aa     0.782954        0.490910E-01    -1.61798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91764187     iterations=     9 aa      1.75936       -0.765572         1.35169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98019148     iterations=    10 aa    -0.145260       -0.169273         2.75164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75653339     iterations=    12 aa     -2.58853        -1.20605        -1.00580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69867797     iterations=     8 aa     -1.37419        -2.09848        -1.49546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00839311     iterations=    10 aa     -2.27245        0.614111         1.80635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69867797     iterations=     7 aa     -1.09673        -2.16887        -1.40494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69867797     iterations=    10 aa     -1.24579       -0.766679         2.33701    
guidesymopt> BEST orientation guidesym value     -20.70538358     for aa     0.2225267117         1.115100691         1.021841681     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7823752     RMS=    0.7674733488E-02
guidesymcheck> mean and sd:         0.4537455537        0.3686525662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1447399915        2.1447399915       -3.3893502805
guidesymcheck> mean and sd:         0.4485652938        0.4099213218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.6113865163        3.7819412884       -3.5068431361
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55340 E=    -121.012741772687     steps=   76 RMS= 0.73252E-02 Markov E=    -120.782375179515     t=     3343.9
guidesymopt> initial guidesym value for identity orientation=    -19.84943317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55648065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91512415     iterations=     9 aa    -0.265474         1.10404       -0.952529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55648065     iterations=     8 aa    -0.494194        -1.01212        -2.20675    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89614710     iterations=     5 aa      1.41170       -0.863430       -0.167829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91512415     iterations=     8 aa     -1.25517       -0.632865         2.22188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68236040     iterations=    13 aa    -0.839154       -0.249472       -0.359744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39291397     iterations=    13 aa     0.513593         1.72118         2.01724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18597387     iterations=    13 aa     0.149845        0.252360        -1.18409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55648065     iterations=     9 aa    -0.460261         2.27385       -0.574865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47496217     iterations=     9 aa     -2.44208        0.501572        0.321918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11717688     iterations=    10 aa      1.78671       -0.425139         2.37359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55648065     iterations=    15 aa     -2.36564        0.208435        0.758571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55648065     iterations=     8 aa     0.538207       -0.708628       -0.182343    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93289222     iterations=    10 aa     0.743443        0.795093        0.358429E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91512415     iterations=    13 aa      2.18218         1.15093         1.43186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91512415     iterations=     9 aa     0.912730        -1.86566       -0.385973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91512415     iterations=    11 aa    -0.514629        0.972610       -0.504813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18597387     iterations=    10 aa    -0.365621        0.759261E-01     2.59007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68236040     iterations=    11 aa      2.11398        0.836944       -0.109955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55648065     iterations=     8 aa      1.03223        0.208845         1.88901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68236040     iterations=    12 aa    -0.843901E-01     2.55726         1.07203    
guidesymopt> BEST orientation guidesym value     -20.93289222     for aa     0.7434429698        0.7950931107        0.3584288759E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0127418     RMS=    0.7325194263E-02
guidesymcheck> mean and sd:         0.4330599523        0.3828783010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1931909275        2.1931909275       -3.4325271487
guidesymcheck> mean and sd:         0.4343103399        0.4117228075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.4868132762        3.6530341467       -3.4194320635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55341 E=    -120.145228251430     steps=   86 RMS= 0.76509E-02 Markov E=    -121.012741772687     t=     3343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55342 E=    -121.013554152423     steps=   63 RMS= 0.53598E-02 Markov E=    -121.012741772687     t=     3344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55343 E=    -121.012670235253     steps=   65 RMS= 0.76899E-02 Markov E=    -121.013554152423     t=     3344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55344 E=    -120.214177713819     steps=   78 RMS= 0.71669E-02 Markov E=    -121.012670235253     t=     3344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55345 E=    -121.011953289687     steps=   80 RMS= 0.76416E-02 Markov E=    -121.012670235253     t=     3344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55346 E=    -120.649508697412     steps=   64 RMS= 0.54669E-02 Markov E=    -121.011953289687     t=     3344.1
guidesymopt> initial guidesym value for identity orientation=    -20.02672394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40224127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20809461     iterations=    15 aa      2.98489       -0.262767       -0.559431    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43189442     iterations=     9 aa     -1.04071         1.59910         1.00168    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96298916     iterations=    10 aa     -1.10903       -0.620696         2.25592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43189442     iterations=    11 aa      1.06234        -1.09609         1.49614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55577226     iterations=    14 aa      2.21604       -0.304209        -1.10876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24353729     iterations=    15 aa     -1.57393        -1.10746        -2.04563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95753260     iterations=    16 aa      1.43703        -1.46982        0.919691E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95753260     iterations=     8 aa     -1.06285        0.392373        0.926769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59196415     iterations=     8 aa     -1.70818        0.441326       -0.581511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96298916     iterations=    20 aa    -0.946343        0.346811        0.723593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33623345     iterations=     8 aa    -0.320498        0.446215         2.58693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29344217     iterations=     7 aa     0.122371         2.78870       -0.181399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46649294     iterations=    12 aa      1.41115        0.153922        0.428913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51060981     iterations=     9 aa     0.986928        -1.75820        0.176005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15765715     iterations=     7 aa    -0.313346       -0.471021         2.23418    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23346988     iterations=    13 aa     -2.30486       -0.236482         1.54224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52575354     iterations=    13 aa     -2.25575        -1.11764       -0.358988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55154361     iterations=     6 aa     -1.04832         2.01063         1.41265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20809461     iterations=    10 aa     -1.11009         2.61107        0.368209    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96298916     iterations=    19 aa     0.857522        -2.02482       -0.484787    
guidesymopt> BEST orientation guidesym value     -20.96298916     for aa    -0.9463429835        0.3468107910        0.7235931196     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6495087     RMS=    0.5466863420E-02
guidesymcheck> mean and sd:         0.4504748449        0.3565827487 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.1092675918        2.1092675918       -3.2375243387
guidesymcheck> mean and sd:         0.5037280660        0.4341823240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.5610023745        4.6702699662       -3.2375243387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55347 E=    -120.377862924253     steps=   79 RMS= 0.55125E-02 Markov E=    -120.649508697412     t=     3344.2
guidesymopt> initial guidesym value for identity orientation=    -19.99784213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81382006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49491414     iterations=    13 aa     -1.43477         2.25188         1.25918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54742400     iterations=    13 aa      2.23488        -1.83677         1.24287    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81738339     iterations=    23 aa      1.09950        0.113727         1.59391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31780606     iterations=    30 aa      2.83804       -0.653428         1.50796    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13691752     iterations=    12 aa     -1.02844        -1.25403         2.83180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23125913     iterations=    11 aa     0.379013         1.73826       -0.801420E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12448729     iterations=    12 aa     0.135942         1.45675        0.321999E-02
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13691752     iterations=    11 aa     -1.18440       -0.373652         1.89913    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27363533     iterations=     8 aa     -1.70752       -0.739566E-01   -0.144816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27363533     iterations=    17 aa      1.43815       -0.171800       -0.426019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24918496     iterations=    16 aa    -0.323771       -0.572916        0.240482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29529040     iterations=    13 aa      1.52922        0.129277        0.214609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81738339     iterations=    16 aa      1.04315         1.01327         2.72989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81738339     iterations=    17 aa     0.919325       -0.392628        0.676759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89397779     iterations=     8 aa     -1.20125        0.265822E-01    -2.65451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54822733     iterations=    12 aa     0.510022        -1.29164         1.79687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54822733     iterations=    10 aa     -1.17728       -0.386813        -1.03480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08460641     iterations=    22 aa     0.113706       -0.321346E-01    0.615906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81738339     iterations=    17 aa    -0.516911        -1.13628        -2.20568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24918496     iterations=     8 aa      2.43713        0.786527       -0.506318    
guidesymopt> BEST orientation guidesym value     -21.13691752     for aa     -1.028444574        -1.254026844         2.831797271     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3778629     RMS=    0.5512547132E-02
guidesymcheck> mean and sd:         0.4006660245        0.2944745532 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.3412362721        1.3412362721       -3.3140792372
      16        1.4282990684        1.4282990684       -3.2182100997
guidesymcheck> suggest replacing atom       16 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55348 E=     -119.2439399485 steps=   54 RMS= 0.77293E-02                               t=     3344.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55349 E=     -120.1915112928 steps=  140 RMS= 0.76007E-02                               t=     3344.4
guidesymcheck> mean and sd:         0.4429002564        0.3733422220 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6615742404        2.3803774902       -2.9920270829
      16        1.6976623560        3.1259614244       -3.3793318756
guidesymcheck> suggest replacing atom       16 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55350 E=     -119.5498147510 steps=   53 RMS= 0.75344E-02                               t=     3344.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55351 E=     -118.9791308023 steps=   48 RMS= 0.74286E-02                               t=     3344.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55352 E=    -119.605444130673     steps=   87 RMS= 0.71965E-02 Markov E=    -120.377862924253     t=     3344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55353 E=    -120.248545456700     steps=   56 RMS= 0.72035E-02 Markov E=    -120.377862924253     t=     3344.5
guidesymopt> initial guidesym value for identity orientation=    -20.12078360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28779837    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65793192     iterations=     5 aa    -0.826800       -0.481276        0.112326    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80837255     iterations=     8 aa     0.949767         1.20872         1.20937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40246740     iterations=    11 aa     -2.74907        0.131871       -0.709780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70135079     iterations=    22 aa    -0.610161E-02     1.20493         1.41966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29105652     iterations=    15 aa     0.959953       -0.529226        -1.90171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74597162     iterations=    14 aa     -1.87286         1.03507        0.312157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65793192     iterations=     8 aa      2.15630       -0.987479       -0.959327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29725132     iterations=     8 aa    -0.723062        -1.22276         1.10563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70135079     iterations=    18 aa     0.635059        0.894220        0.314236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47866809     iterations=     9 aa      1.83700        0.695977        -1.45206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65793192     iterations=     8 aa      2.03602        0.799519       -0.104225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74597162     iterations=    21 aa    -0.893167        -1.13922        -2.58080    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19206186     iterations=     8 aa     0.414125         1.21316        -1.98150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27937700     iterations=     9 aa     -1.45544        0.911440         1.18912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70135079     iterations=     8 aa     -1.03710         1.18999         2.59394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54261447     iterations=     9 aa    -0.155916         2.09203         1.02920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16328982     iterations=    13 aa     0.361284         1.04195       -0.345833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23101952     iterations=     9 aa    -0.826735        -2.29002         1.59070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15147323     iterations=    11 aa      1.87540        0.765788        0.469680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18619175     iterations=    13 aa    -0.307843        0.968817E-01    0.955710    
guidesymopt> BEST orientation guidesym value     -21.19206186     for aa     0.4141251335         1.213161149        -1.981496053     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2485455     RMS=    0.7203456638E-02
guidesymcheck> mean and sd:         0.4140146525        0.3119528713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4262017027        0.3298895516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4455221525        2.6766493667       -3.3206793785
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55354 E=    -119.439539410738     steps=   64 RMS= 0.74259E-02 Markov E=    -120.248545456700     t=     3344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55355 E=    -119.838371227962     steps=  118 RMS= 0.70508E-02 Markov E=    -120.248545456700     t=     3344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55356 E=    -120.252694378845     steps=  133 RMS= 0.62366E-02 Markov E=    -120.248545456700     t=     3344.7
guidesymopt> initial guidesym value for identity orientation=    -20.16049199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33647813    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73906205     iterations=    22 aa      1.08721         1.17404         1.19631    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43292164     iterations=    14 aa     0.221923       -0.388300        0.383969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34685425     iterations=     8 aa    -0.633257        -2.37090        0.869123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36977614     iterations=    13 aa     -2.17731        -2.02208       -0.448442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49743310     iterations=     9 aa    -0.226720       -0.633590E-01     1.50624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32973712     iterations=    11 aa     -1.18787        0.664961       -0.237862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97024454     iterations=     8 aa    -0.247667        -1.12694        -1.95680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11493844     iterations=     7 aa     0.421532        -1.01670         2.07922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11493844     iterations=    15 aa    -0.697033       -0.563801       -0.285626    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33647813     iterations=     9 aa     -1.09337       -0.866138         2.63986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30474906     iterations=    10 aa      1.05385        0.709918         1.29045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43292164     iterations=    18 aa    -0.766056         2.58628       -0.219526E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72916835     iterations=    17 aa    -0.500096        0.757929         2.27372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43292164     iterations=    16 aa     0.244163       -0.376902        0.493336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49743310     iterations=    13 aa     0.655595E-01    0.282587        -2.61701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11493844     iterations=    16 aa    -0.894459       -0.272708       -0.999537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11493844     iterations=    11 aa      1.71740         1.45691       -0.139552    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63905405     iterations=     8 aa     -2.01505        -1.15322       -0.603784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90995420     iterations=    12 aa      1.25141       -0.467286        -2.04106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11493844     iterations=    12 aa      1.71554         1.45899       -0.138227    
guidesymopt> BEST orientation guidesym value     -21.33647813     for aa     -1.093372885       -0.8661375106         2.639858361     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2526944     RMS=    0.6236599752E-02
guidesymcheck> mean and sd:         0.4199787570        0.2992645309 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4301666813        0.3221576930 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4369611801        2.1424180388       -2.7963006945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55357 E=    -119.424375797383     steps=  113 RMS= 0.57687E-02 Markov E=    -120.252694378845     t=     3344.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55358 E=    -119.535589583879     steps=  146 RMS= 0.67848E-02 Markov E=    -120.252694378845     t=     3344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55359 E=    -119.035939200436     steps=  105 RMS= 0.75200E-02 Markov E=    -120.252694378845     t=     3345.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55360 E=    -120.390882457666     steps=   99 RMS= 0.72910E-02 Markov E=    -120.252694378845     t=     3345.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.23598482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47530155    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62201776     iterations=    10 aa     -1.38926         1.20506        -1.12970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54240481     iterations=    10 aa     -2.90000        0.713514E-01   -0.330368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62201776     iterations=    13 aa     -1.52955       -0.837037        0.654368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85223870     iterations=     8 aa     0.452794E-01     1.55742       -0.375361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08375041     iterations=    10 aa    -0.345402         2.43072        0.904308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85223870     iterations=     8 aa     -1.48293        -1.17216        -1.65178    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.47530155     iterations=    12 aa      2.34888        0.199585         1.08069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93756065     iterations=    13 aa     0.905298        0.597668         2.33969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44679998     iterations=    13 aa    -0.460742E-01    0.715321         2.34655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61579851     iterations=    11 aa    -0.349908        0.106798       -0.450517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48593364     iterations=    11 aa     0.132115       -0.253725         1.38895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93756065     iterations=    13 aa     -2.37577       -0.956694        0.987990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99714052     iterations=    11 aa     -1.16046        0.691641        -2.13319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51562787     iterations=     9 aa     -2.11384       -0.689896       -0.138543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62201776     iterations=    11 aa    -0.623835         2.06183        -1.84129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40058083     iterations=    11 aa    -0.322036        -1.43527        0.222575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95768302     iterations=     9 aa     0.452737        0.836552        0.445744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85223870     iterations=     7 aa     -1.90874       -0.812025        -1.98559    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47530155     iterations=    10 aa    -0.680760        0.747411        0.110182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93756065     iterations=     8 aa     0.331958         2.52085       -0.958794    
guidesymopt> BEST orientation guidesym value     -21.47530155     for aa    -0.6807604531        0.7474114714        0.1101818367     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3908825     RMS=    0.7290986018E-02
guidesymcheck> mean and sd:         0.4319482277        0.3451498404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8722194873        1.8722194873       -3.5596866683
guidesymcheck> mean and sd:         0.4201246715        0.3762644914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.5986305463        4.4708500336       -3.5596866683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55361 E=    -120.637768510379     steps=  131 RMS= 0.78333E-02 Markov E=    -120.390882457666     t=     3345.1
guidesymopt> initial guidesym value for identity orientation=    -20.11540210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62805906    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45998919     iterations=    15 aa     -1.54602        0.984417        -1.05484    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75587388     iterations=    10 aa      1.61406        -1.42739        0.177061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65717490     iterations=     7 aa    -0.743993       -0.643587       -0.294872    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66178726     iterations=    11 aa      1.87498        -1.14759       -0.421397E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44833280     iterations=    14 aa    -0.693164        -1.43057        -1.08861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65717490     iterations=     8 aa      1.62947         1.42877       -0.177070    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24552833     iterations=     9 aa     0.528028       -0.792611       -0.395809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75587388     iterations=    13 aa    -0.625554        -2.28308        -1.05083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44833280     iterations=    19 aa    -0.926680        -1.35484        -1.31654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55827103     iterations=     9 aa     -2.48756       -0.194032       -0.518432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66178726     iterations=    11 aa    -0.893777       -0.889029         2.39926    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23434848     iterations=    12 aa      1.01431        0.510961        0.578477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45127141     iterations=    11 aa      1.57843        -2.38465       -0.483334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36680669     iterations=     7 aa     0.113800        -2.07185        -2.25021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41456119     iterations=     7 aa    -0.324191       -0.217286        -1.87657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65717490     iterations=     7 aa    -0.180157        -1.00620        0.952356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18979832     iterations=     9 aa    -0.190464         1.27537        0.822422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65717490     iterations=     8 aa     0.710930         2.07391        0.419337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75587388     iterations=    11 aa     -1.18915       -0.443372         2.21265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62805906     iterations=     9 aa     0.497415        0.931933        0.940966    
guidesymopt> BEST orientation guidesym value     -21.24552833     for aa     0.5280277281       -0.7926108798       -0.3958092022     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6377685     RMS=    0.7833256099E-02
guidesymcheck> mean and sd:         0.4093259751        0.2921897985 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4336163085        0.3294039423 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55362 E=    -119.228219828293     steps=  164 RMS= 0.78490E-02 Markov E=    -120.637768510379     t=     3345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55363 E=    -119.661633190753     steps=   82 RMS= 0.64903E-02 Markov E=    -120.637768510379     t=     3345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55364 E=    -119.743428697041     steps=   71 RMS= 0.57958E-02 Markov E=    -120.637768510379     t=     3345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55365 E=    -120.062838907330     steps=   57 RMS= 0.70528E-02 Markov E=    -120.637768510379     t=     3345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55366 E=    -120.385580530957     steps=   85 RMS= 0.67728E-02 Markov E=    -120.637768510379     t=     3345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55367 E=    -120.025449967434     steps=  111 RMS= 0.61695E-02 Markov E=    -120.637768510379     t=     3345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55368 E=    -120.631920156172     steps=   61 RMS= 0.62899E-02 Markov E=    -120.637768510379     t=     3345.5
guidesymopt> initial guidesym value for identity orientation=    -20.12824742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62846891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76925495     iterations=    14 aa     0.949815         1.05203        -2.52041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65427111     iterations=     9 aa      1.00055        -2.03279       -0.616795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40955405     iterations=     6 aa     -1.59377       -0.523426         2.36617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64685981     iterations=    14 aa     0.612287        0.774052        0.150827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62846891     iterations=     9 aa     0.438996        0.980128         1.05766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48413330     iterations=     9 aa     -1.38238         2.09736         1.61345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37892033     iterations=    10 aa    -0.161811       -0.379205E-01   -0.924103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47216460     iterations=     5 aa      1.33566        0.549827        0.393650    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26433474     iterations=     8 aa      1.70169         2.12986        -1.39058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47216460     iterations=    18 aa     -1.68215       -0.302302        0.399536E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27520256     iterations=    20 aa      1.61220       -0.793948       -0.371883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64685981     iterations=    12 aa     0.544089        0.827486        0.311500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51022016     iterations=    14 aa      1.17491        -1.03842        0.981066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65564914     iterations=    19 aa     -1.17139        0.210526        -1.92760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17649930     iterations=     9 aa    -0.745796         2.76651         1.27863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65564914     iterations=    15 aa    -0.625339       -0.769591       -0.232019E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51022016     iterations=     9 aa     -1.44777         1.02440         1.07694    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26433474     iterations=     8 aa     0.119598        -1.01372        -1.26880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51022016     iterations=    10 aa     -1.28646         1.16573        0.902505    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26433474     iterations=    19 aa      1.08595        0.356007         1.96824    
guidesymopt> BEST orientation guidesym value     -21.26433474     for aa      1.701691211         2.129857565        -1.390580630     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6319202     RMS=    0.6289945960E-02
guidesymcheck> mean and sd:         0.4342938925        0.3278083785 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4127459105        0.3003012871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4363282946        1.5977771093       -3.2894710860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55369 E=    -120.631716673171     steps=   79 RMS= 0.73669E-02 Markov E=    -120.631920156172     t=     3345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55370 E=    -120.622571493885     steps=   87 RMS= 0.53722E-02 Markov E=    -120.631716673171     t=     3345.7
guidesymopt> initial guidesym value for identity orientation=    -20.14579536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39801324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29047098     iterations=    19 aa     -2.34112       -0.947273E-01    0.868292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48675556     iterations=    10 aa      1.49448       -0.736116         1.40216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69431760     iterations=    11 aa     0.218640         1.17734        -2.16337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36046775     iterations=     8 aa      1.95919        -1.60061         1.96640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59945512     iterations=     9 aa     0.933904        -1.07431        -2.51541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77321979     iterations=    17 aa    -0.721096        0.663781        0.235416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68111119     iterations=     9 aa     0.452070        -1.09640         1.92949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69926120     iterations=    23 aa    -0.799328       -0.286132       -0.706031    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39801324     iterations=     7 aa     0.148369       -0.175030         3.13177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59945512     iterations=    13 aa     0.998020       -0.903337        -2.32055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49372127     iterations=    10 aa      1.25530        0.764526        0.645148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52542928     iterations=     8 aa     -2.52024        0.797821E-01   -0.609558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59945512     iterations=    19 aa      1.08208       -0.468778E-01    -1.11541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68111119     iterations=    11 aa      2.37700       -0.829367        -1.27764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68111119     iterations=    11 aa      2.32899        -1.15701        -1.36797    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29047098     iterations=    13 aa     0.441560       -0.857618       -0.607285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36046775     iterations=     8 aa     -1.97317         1.20991        -1.77033    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29047098     iterations=    17 aa     -2.33467       -0.859186         1.14868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23916588     iterations=    13 aa     0.403992         2.40746         1.80000    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29047098     iterations=    18 aa     0.721797       -0.615989        0.110547    
guidesymopt> BEST orientation guidesym value     -21.29047098     for aa     -2.334673637       -0.8591859373         1.148682159     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6225715     RMS=    0.5372151994E-02
guidesymcheck> mean and sd:         0.4332861735        0.3268723323 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067258382        0.2986822951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4587492950        1.6238770202       -3.2689765886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55371 E=    -120.187444778292     steps=  183 RMS= 0.79510E-02 Markov E=    -120.622571493885     t=     3345.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55372 E=    -120.342522346102     steps=  102 RMS= 0.62439E-02 Markov E=    -120.622571493885     t=     3345.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55373 E=    -120.627382798168     steps=   65 RMS= 0.71152E-02 Markov E=    -120.622571493885     t=     3345.9
guidesymopt> initial guidesym value for identity orientation=    -20.14023514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61140418    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27544520     iterations=    12 aa     0.849607       -0.446461        0.519323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77203365     iterations=    15 aa     -2.57877        -1.41862        -1.54606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35069888     iterations=    14 aa      1.41069        -1.47019        0.970789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40251650     iterations=    16 aa      1.82145         2.37496        0.529249E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48606918     iterations=     8 aa    -0.659664        -1.43674        -1.04997    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27544520     iterations=    13 aa     -2.17150        0.590078        0.553169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77203365     iterations=    13 aa     -1.14810        -2.20914        -1.23099    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40657783     iterations=     8 aa      1.28720         2.54083       -0.182128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54307865     iterations=     9 aa     -1.57662        -1.25543       -0.169826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68393128     iterations=     8 aa     -1.16440        0.220284        -1.93942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35069888     iterations=    15 aa      1.07547        0.890815        -1.55145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41530412     iterations=     7 aa      2.28509        -1.58536       -0.316595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40657783     iterations=     8 aa    -0.442015       -0.524361E-01    -2.76675    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27544520     iterations=    13 aa      1.02543       -0.558455E-01     1.30598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35069888     iterations=    15 aa     -1.20661        0.761678         1.67251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00544963     iterations=     5 aa     -1.00552       -0.657022        0.600560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69148413     iterations=    13 aa      1.03176       -0.327081        -2.56271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61140418     iterations=    11 aa    -0.547539        -2.17452        0.857838    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27544520     iterations=    21 aa     0.784987E-01     2.35470       -0.899173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55765868     iterations=     7 aa    -0.585118       -0.863629        -2.83637    
guidesymopt> BEST orientation guidesym value     -21.27544520     for aa     0.7849866535E-01     2.354701691       -0.8991734127     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6273828     RMS=    0.7115223627E-02
guidesymcheck> mean and sd:         0.4347345012        0.3265332262 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4100549131        0.3006945328 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4880535068        1.6481256864       -3.2757524066
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55374 E=    -119.666758252875     steps=  173 RMS= 0.68812E-02 Markov E=    -120.627382798168     t=     3346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55375 E=    -119.692748583763     steps=  127 RMS= 0.67996E-02 Markov E=    -120.627382798168     t=     3346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55376 E=    -119.924433919555     steps=   94 RMS= 0.62067E-02 Markov E=    -120.627382798168     t=     3346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55377 E=    -120.628917355043     steps=   70 RMS= 0.61930E-02 Markov E=    -120.627382798168     t=     3346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55378 E=    -118.600235533524     steps=   80 RMS= 0.66883E-02 Markov E=    -120.628917355043     t=     3346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55379 E=    -120.565890088040     steps=  120 RMS= 0.72613E-02 Markov E=    -120.628917355043     t=     3346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55380 E=    -120.505273655363     steps=   65 RMS= 0.69923E-02 Markov E=    -120.628917355043     t=     3346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55381 E=    -119.732809605529     steps=   87 RMS= 0.50360E-02 Markov E=    -120.628917355043     t=     3346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55382 E=    -120.564783097792     steps=   68 RMS= 0.74310E-02 Markov E=    -120.628917355043     t=     3346.4
guidesymopt> initial guidesym value for identity orientation=    -20.12565950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21443464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66713043     iterations=    18 aa    -0.468235       -0.708973        0.517853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66713043     iterations=    16 aa      2.39606        0.116158       -0.659053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63110177     iterations=    12 aa      1.05781       -0.909823        -2.34543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66713043     iterations=    14 aa     -1.18845         2.41893         1.16379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15431412     iterations=     6 aa     0.847732         2.25902       -0.662351E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21443464     iterations=    10 aa     -1.53079         1.56552       -0.551802E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39923323     iterations=    12 aa      1.14988        -1.04673        -1.12491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39283181     iterations=    11 aa      1.20174        -1.02900        0.972521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66713043     iterations=    13 aa      1.79827         1.43787       -0.381854E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16875298     iterations=     7 aa     0.526496         1.54867         2.45083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56357094     iterations=    13 aa     -2.52777         1.46754        -1.27263    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43352753     iterations=     7 aa    -0.314715        0.251733        -1.38283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33169389     iterations=     8 aa     0.345855       -0.208305         1.92212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19418782     iterations=    10 aa    -0.480417        0.577582       -0.990039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39283181     iterations=     7 aa     0.706121         1.59227        -1.00827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63110177     iterations=    15 aa    -0.711695         1.29420         2.53731    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21443464     iterations=    16 aa    -0.988701        -1.05389        -2.80102    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21443464     iterations=    13 aa      1.03313        0.859946         2.58393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63110177     iterations=     9 aa      1.14099       -0.448812        -1.78085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83675798     iterations=    10 aa     -1.15356       -0.196564         1.89766    
guidesymopt> BEST orientation guidesym value     -21.21443464     for aa    -0.9887006986        -1.053888642        -2.801016185     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5647831     RMS=    0.7431000521E-02
guidesymcheck> mean and sd:         0.3994140206        0.3006494475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5171329155        1.5171329155       -3.5849971879
guidesymcheck> mean and sd:         0.4247002851        0.3329428019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4493951964        2.1987914663       -3.7368030545
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55383 E=    -119.475975356002     steps=  166 RMS= 0.47819E-02 Markov E=    -120.564783097792     t=     3346.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55384 E=    -120.371510590145     steps=   67 RMS= 0.61547E-02 Markov E=    -120.564783097792     t=     3346.6
guidesymopt> initial guidesym value for identity orientation=    -20.09776928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50879021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33929362     iterations=     9 aa      1.65411       -0.472072         1.62998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18958142     iterations=    12 aa    -0.631571        0.282959       -0.643747    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69089347     iterations=    13 aa      2.36669        0.218011       -0.626309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60419292     iterations=     8 aa      1.83436        -1.14924        0.404927E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57499519     iterations=    20 aa     0.748798        -1.59055        -3.00996    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14998131     iterations=     7 aa     -2.31769       -0.782881         1.07060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61723128     iterations=     8 aa     0.903862        0.286213        -1.47776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67291832     iterations=     8 aa      1.16112       -0.761284        -2.64197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81993072     iterations=     9 aa    -0.773641E-01     1.04454        -1.18784    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67291832     iterations=     8 aa     -2.37472         1.04063        -1.31299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46395339     iterations=     8 aa     -1.10787       -0.835544E-01    -1.90039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50879021     iterations=     7 aa     -1.91903        -2.22837         1.01813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44943368     iterations=    14 aa    -0.926804       -0.785865       -0.438375    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14998131     iterations=    10 aa     -1.18632         1.87479       -0.335668    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14998131     iterations=    12 aa     -1.81944         1.23824        0.120929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57499519     iterations=     9 aa      1.01829        0.296372       -0.644485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53351345     iterations=     9 aa    -0.234008        -1.94513       -0.782323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57499519     iterations=    17 aa    -0.965922        -1.92277        0.554297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44943368     iterations=     9 aa     0.651915        -1.28727         1.85845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01690593     iterations=     8 aa      1.83779        0.469408        -1.56447    
guidesymopt> BEST orientation guidesym value     -21.14998131     for aa     -2.317687948       -0.7828814483         1.070599223     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3715106     RMS=    0.6154746451E-02
guidesymcheck> mean and sd:         0.4362143531        0.3677699487 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.7004269745        1.7004269745       -3.5212220816
      35        1.7514677194        1.7514677194       -3.5717132883
guidesymcheck> suggest replacing atom       35 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55385 E=     -118.0330724479 steps=   58 RMS= 0.67415E-02                               t=     3346.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55386 E=     -119.6100754226 steps=   43 RMS= 0.73860E-02                               t=     3346.7
guidesymcheck> mean and sd:         0.4273951236        0.3480535486 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.6857462549        1.7075752274       -3.4499822907
      14        1.7004269745        2.7317286165       -2.6660652592
guidesymcheck> suggest replacing atom       14 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55387 E=     -119.7959370790 steps=   63 RMS= 0.78593E-02                               t=     3346.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55388 E=     -118.4911718561 steps=   48 RMS= 0.67456E-02                               t=     3346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55389 E=    -119.113470121620     steps=   77 RMS= 0.57760E-02 Markov E=    -120.371510590145     t=     3346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55390 E=    -120.329141145879     steps=   70 RMS= 0.61922E-02 Markov E=    -120.371510590145     t=     3346.9
guidesymopt> initial guidesym value for identity orientation=    -20.20574066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74759865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44247585     iterations=     8 aa     -1.41127        0.684266         1.83290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41011129     iterations=     9 aa     -1.14871        -1.42093        0.994280    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74759865     iterations=    15 aa    -0.497462         2.35099         1.01955    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75957191     iterations=    16 aa      1.28928         2.88856         1.58163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51212385     iterations=    12 aa      1.70387       -0.955569        0.810372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70453766     iterations=    11 aa    -0.807357        0.220113        0.745120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41448994     iterations=    18 aa    -0.386642        -1.86367         2.37773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41448994     iterations=     8 aa     -1.31986       -0.440603        0.781523    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12036250     iterations=    13 aa      1.04229        0.309815         1.83633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75912671     iterations=    11 aa     0.263422         2.43560        0.751673    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12036250     iterations=    13 aa      1.03864        0.492476         2.10884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51212385     iterations=    12 aa      1.09806        -1.52127        0.223988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44247585     iterations=     8 aa     -1.49955        0.589930         1.95007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75957191     iterations=    14 aa     0.384518         1.13471        -1.90475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74759865     iterations=     7 aa     0.280936        -1.08734         1.83562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44247585     iterations=    10 aa     0.481502        -1.78644        0.348918    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12036250     iterations=    12 aa     -1.88794         1.17172        0.172925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70959785     iterations=     9 aa     -1.08685        -2.00473       -0.304065E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70453766     iterations=    15 aa     0.874540        -2.22134       -0.525698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21969173     iterations=    10 aa     0.614302       -0.980680        0.494967    
guidesymopt> BEST orientation guidesym value     -21.12036250     for aa      1.038639707        0.4924757212         2.108840683     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3291411     RMS=    0.6192240375E-02
guidesymcheck> mean and sd:         0.4407926229        0.3398373030 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8014548081        1.8014548081       -3.5732027488
guidesymcheck> mean and sd:         0.4517707029        0.3701999591 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8831761814        1.9192707599       -3.5684035121
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55391 E=    -120.054034941005     steps=   72 RMS= 0.66733E-02 Markov E=    -120.329141145879     t=     3346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55392 E=    -119.968322131802     steps=   62 RMS= 0.67053E-02 Markov E=    -120.329141145879     t=     3347.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55393 E=    -120.053739934282     steps=   98 RMS= 0.65623E-02 Markov E=    -120.329141145879     t=     3347.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55394 E=    -119.224816966920     steps=  105 RMS= 0.65596E-02 Markov E=    -120.329141145879     t=     3347.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55395 E=    -120.432535548415     steps=   59 RMS= 0.74100E-02 Markov E=    -120.329141145879     t=     3347.1
guidesymopt> initial guidesym value for identity orientation=    -20.20758781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57202074    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82622267     iterations=    12 aa     0.156203        -2.20159       -0.777402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64529100     iterations=    23 aa    -0.862908       -0.104419         1.54630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41179620     iterations=    11 aa    -0.351223         1.25057        0.435800    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08386897     iterations=    11 aa      1.71695         2.17909        -1.37876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57336850     iterations=     7 aa     0.463109        -1.44658         2.00548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41386944     iterations=     8 aa     -1.66817        0.126778E-01    0.115178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44770699     iterations=     7 aa      1.24445         1.39982         1.45056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48520161     iterations=     9 aa    -0.715007         1.05579        0.196978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50155669     iterations=     7 aa     -3.07682        0.708699E-01    0.498377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45884369     iterations=     7 aa     0.820448        -1.92540         1.47898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24829395     iterations=     7 aa     0.977944       -0.541627       -0.446593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70755278     iterations=    15 aa      1.04197        0.248753E-01    -1.97475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70755278     iterations=    14 aa     0.763886        0.484310       -0.981258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76972546     iterations=    10 aa      1.17289       -0.421090        -2.25681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72506960     iterations=     7 aa      2.32963        -1.21614        -1.05699    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08386897     iterations=    10 aa     -1.18704       -0.986898        -3.06232    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08386897     iterations=    15 aa      1.00510        0.741660         2.45052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72506960     iterations=    24 aa     0.727262       -0.976052         2.78871    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08386897     iterations=    14 aa     0.601952         2.42510        -1.10679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48494372     iterations=     8 aa     -2.11612       -0.564848E-01     1.89656    
guidesymopt> BEST orientation guidesym value     -21.08386897     for aa     0.6019519710         2.425097371        -1.106791473     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4325355     RMS=    0.7410024117E-02
guidesymcheck> mean and sd:         0.4603436032        0.3726557386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7876891883        1.7876891883       -3.5822014953
guidesymcheck> mean and sd:         0.4477587428        0.3419498757 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5283660970        2.2801289753       -2.9099751480
       6        1.7169264565        1.7547339343       -3.5750421261
guidesymcheck> suggest replacing atom        6 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55396 E=     -119.5337680001 steps=   54 RMS= 0.72316E-02                               t=     3347.2
guidesymcheck> suggest replacing atom       14 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55397 E=     -119.3326063629 steps=   93 RMS= 0.77827E-02                               t=     3347.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55398 E=    -119.253543855481     steps=  104 RMS= 0.72057E-02 Markov E=    -120.432535548415     t=     3347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55399 E=    -120.432706089482     steps=   68 RMS= 0.72519E-02 Markov E=    -120.432535548415     t=     3347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55400 E=    -119.463226873881     steps=   65 RMS= 0.70087E-02 Markov E=    -120.432706089482     t=     3347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55401 E=    -120.058508216625     steps=   67 RMS= 0.78924E-02 Markov E=    -120.432706089482     t=     3347.4
guidesymopt> initial guidesym value for identity orientation=    -20.24307312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63267465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65437932     iterations=     9 aa     0.697462E-01    -2.33908        0.500322    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08541278     iterations=    10 aa      1.03667        0.932647E-01     1.39219    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55631099     iterations=    15 aa      1.41283        -1.31719        0.521833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82512350     iterations=    22 aa    -0.331596E-01     2.48414        0.766270    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08541278     iterations=    12 aa     0.458559       -0.861288       -0.761076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44957380     iterations=     6 aa      2.23269       -0.524383       -0.642493    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08541278     iterations=    10 aa     0.150878        -1.02932        -1.38840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82689581     iterations=    21 aa      1.13254        0.925464        -2.85311    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08541278     iterations=    10 aa      1.04657        0.515166         2.04776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82512350     iterations=    10 aa      1.47782        -2.72923        -1.26664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82689581     iterations=    11 aa    -0.789658E-01    -2.32428       -0.816744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82512350     iterations=     7 aa      1.64966         1.65960        0.192549E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42708512     iterations=    17 aa    -0.466072       -0.591788E-01    -2.78950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41780652     iterations=    10 aa     0.549791         3.00236       -0.357633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62451343     iterations=     6 aa     0.653206        -1.24085         1.86469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21328612     iterations=     7 aa     -1.96433         1.09755         1.89466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55631099     iterations=    10 aa    -0.711742         1.02752        0.297435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41780652     iterations=    10 aa      1.95826         2.48903       -0.379127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46750843     iterations=     8 aa      1.38162       -0.610799       -0.534387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82512350     iterations=    12 aa    -0.520289         2.50839        0.917210    
guidesymopt> BEST orientation guidesym value     -21.08541278     for aa      1.046565004        0.5151655645         2.047763665     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0585082     RMS=    0.7892407303E-02
guidesymcheck> mean and sd:         0.4683529233        0.3765805738 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6979420196        1.6979420196       -3.5818704359
      14        1.8718784952        1.8718784952       -3.0203791405
guidesymcheck> suggest replacing atom       14 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55402 E=     -119.7576703132 steps=   98 RMS= 0.75850E-02                               t=     3347.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55403 E=     -119.2219004197 steps=   88 RMS= 0.74707E-02                               t=     3347.6
guidesymcheck> mean and sd:         0.4583414536        0.3800177149 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.9520019544        2.0886262301       -3.2990796919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55404 E=    -119.915655366950     steps=  142 RMS= 0.79165E-02 Markov E=    -120.058508216625     t=     3347.7
guidesymopt> initial guidesym value for identity orientation=    -20.09544957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90893311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32975559     iterations=    10 aa     -1.59866       -0.720236       -0.573087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80767762     iterations=    17 aa     -1.36824        0.112610        -1.81601    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96245762     iterations=    14 aa     -1.44514        -1.67628        0.214966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68348525     iterations=    12 aa     -1.34351         2.84493       -0.997308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81326346     iterations=    13 aa     0.913258        0.975297        -2.72154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32975559     iterations=     9 aa      1.42588        -1.58850        -2.46935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69385608     iterations=    12 aa     -1.90759        -1.42290       -0.382938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75762924     iterations=    10 aa      1.32070        -2.12379         1.17937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56163241     iterations=    41 aa    -0.807668         1.43427        0.519939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21194352     iterations=     9 aa    -0.228264        0.272622        0.741331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46988376     iterations=     9 aa    -0.166375       -0.252545        0.598736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80767762     iterations=    13 aa     0.785857        -1.20871         2.04007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68348525     iterations=    10 aa     0.715841       -0.268066        -2.03093    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.38934151     iterations=    11 aa     -1.81906         1.20134        0.800027E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80767762     iterations=    14 aa     -1.38600        0.192149        -1.90763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49278900     iterations=     8 aa     0.100301       -0.744529        0.724871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90893311     iterations=    16 aa      2.36118       -0.330439E-01   -0.859310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51366332     iterations=    12 aa     0.844215        -1.18317        0.310893    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38934151     iterations=    11 aa     0.718974         2.42031        -1.23189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46988376     iterations=    10 aa     -1.34454        -3.12058       -0.234241    
guidesymopt> BEST orientation guidesym value     -21.38934151     for aa     -1.819060624         1.201337950        0.8000267110E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9156554     RMS=    0.7916455697E-02
guidesymcheck> mean and sd:         0.3985456665        0.3927313108 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.1335764527        2.1335764527       -3.4033111702
guidesymcheck> mean and sd:         0.3723114056        0.3296535794 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.3772447489        2.6994733672       -2.3050736706
      14        1.8180810512        3.9516575040       -3.4033111702
guidesymcheck> suggest replacing atom       14 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55405 E=     -119.7516208857 steps=  136 RMS= 0.62818E-02                               t=     3347.8
guidesymcheck> suggest replacing atom        6 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55406 E=     -119.4521650204 steps=  100 RMS= 0.75821E-02                               t=     3347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55407 E=    -119.338923320689     steps=  143 RMS= 0.61833E-02 Markov E=    -119.915655366950     t=     3347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55408 E=    -119.948353168874     steps=   84 RMS= 0.79235E-02 Markov E=    -119.915655366950     t=     3348.0
guidesymopt> initial guidesym value for identity orientation=    -19.88001962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66125419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49653533     iterations=     7 aa     0.695006       -0.572590        -2.59056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57443266     iterations=    12 aa     0.998541E-01     1.03442        -1.51259    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99132912     iterations=    12 aa     -2.29061        0.220083E-01    0.820750    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20850992     iterations=    15 aa     0.831907         1.61076         1.73560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04444926     iterations=     7 aa     0.966306        -1.89093         1.73852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96313618     iterations=    11 aa      1.86578         2.41517       -0.287168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13619103     iterations=     9 aa     -1.37688       -0.336070        0.570206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19942577     iterations=     7 aa    -0.548921        -1.70109         1.81513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04444926     iterations=    13 aa     -1.20101        -1.23441        0.282456E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99132912     iterations=    11 aa     -2.24804        0.233541        0.722994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04444926     iterations=    10 aa    -0.816915        -1.53953        0.446623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35605102     iterations=    11 aa     0.586867         1.62369       -0.871159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66125419     iterations=     8 aa     -2.53506         1.38986         1.57441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90936757     iterations=     5 aa    -0.353520       -0.101890         2.80903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73537526     iterations=     9 aa     0.899378        0.207122       -0.910343    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99132912     iterations=    12 aa    -0.481700         2.19628       -0.680578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90936757     iterations=     7 aa    -0.240943        0.132874         1.25390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66125419     iterations=    20 aa     0.634471        -1.09163         2.12127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35605102     iterations=    11 aa    -0.571970         1.55220        0.184860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66125419     iterations=    10 aa    -0.832989       -0.591191       -0.540221    
guidesymopt> BEST orientation guidesym value     -20.99132912     for aa    -0.4817000931         2.196278407       -0.6805783766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9483532     RMS=    0.7923493368E-02
guidesymcheck> mean and sd:         0.4133914075        0.3890877880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.5864654562        2.5864654562       -3.4090106497
guidesymcheck> mean and sd:         0.3923130854        0.3019501948 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55409 E=    -119.952743621255     steps=  111 RMS= 0.74662E-02 Markov E=    -119.948353168874     t=     3348.1
guidesymopt> initial guidesym value for identity orientation=    -20.15916109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54340203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59981747     iterations=    18 aa     -2.09599         1.61554        -1.13993    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66423793     iterations=    13 aa    -0.511157        0.947831        -1.01077    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62017569     iterations=    10 aa      1.81364        0.967984       -0.578603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06032953     iterations=     7 aa     0.236581        -1.67525        -2.64550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39908369     iterations=    13 aa      1.37653         1.99486        0.221726    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01339546     iterations=    12 aa     0.384204       -0.917835       -0.788304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30571948     iterations=    12 aa      1.57668         1.52118        -1.32686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66423793     iterations=    10 aa      2.19472        0.322962        0.771308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15765594     iterations=    10 aa     0.668729       -0.539970E-01    -2.57607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59981747     iterations=    16 aa     0.731857        0.436776       -0.106449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39908369     iterations=    11 aa    -0.332388       -0.669673        0.734951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26020536     iterations=     9 aa    -0.227247       -0.737264E-01   -0.933793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26020536     iterations=     6 aa      2.97017       -0.359797E-01   -0.245195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29343929     iterations=    14 aa    -0.134434       -0.166432        -1.40218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25129642     iterations=    14 aa     -1.10923        -1.44072         1.58443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54340203     iterations=    19 aa    -0.130332         2.32025        0.875692    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01339546     iterations=    11 aa     0.973710       -0.248024        0.911124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06032953     iterations=     9 aa    -0.659956E-01    -2.50566         1.58101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63973462     iterations=    19 aa      1.37757         2.88650         1.47137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66423793     iterations=    12 aa    -0.788701        -2.44993        -1.41877    
guidesymopt> BEST orientation guidesym value     -21.01339546     for aa     0.3842035321       -0.9178348831       -0.7883037320     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9527436     RMS=    0.7466177826E-02
guidesymcheck> mean and sd:         0.4085830302        0.3199845707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4862181995        1.4862181995       -3.2878008256
guidesymcheck> mean and sd:         0.4023869802        0.3010051256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55410 E=    -120.019139998754     steps=  102 RMS= 0.74480E-02 Markov E=    -119.952743621255     t=     3348.2
guidesymopt> initial guidesym value for identity orientation=    -20.24218907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65901163    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95852461     iterations=    13 aa     0.766528       -0.537091        0.230177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62133255     iterations=     8 aa     0.968040       -0.211704        -1.90996    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95852461     iterations=    17 aa     0.664313       -0.656521       -0.816008E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62133255     iterations=    13 aa    -0.704021        0.930011         2.59717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48548482     iterations=    11 aa     -2.04670        0.260273         1.83233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43110347     iterations=     9 aa      1.67129       -0.104879E-01   -0.252345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48548482     iterations=     8 aa     0.750619        -1.32196        0.577993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31848390     iterations=     6 aa    -0.156815         3.06782       -0.145343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21828939     iterations=    10 aa    -0.478507         2.96555        0.304212    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95852461     iterations=     9 aa     -2.32705       -0.887615         1.11863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37360589     iterations=    13 aa     0.571821         2.64989         1.50998    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95852461     iterations=    10 aa      1.06112        0.415632         2.02402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64232526     iterations=    10 aa    -0.560606        -2.43168        -1.35225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26834314     iterations=    11 aa    -0.157399        -2.28474         1.95570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43110347     iterations=     9 aa      1.20037        -1.52051        -1.54008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49928591     iterations=     9 aa      1.02388       -0.860371       -0.761782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70943398     iterations=    10 aa     -1.06700       -0.480588       -0.945055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62133255     iterations=    13 aa     -2.32041         1.43588        -1.18369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61053030     iterations=    10 aa    -0.247549        -2.24923        0.813801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06719501     iterations=     9 aa    -0.137619       -0.633701       -0.731336    
guidesymopt> BEST orientation guidesym value     -20.95852461     for aa     0.6643130668       -0.6565214466       -0.8160077337E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0191400     RMS=    0.7448030629E-02
guidesymcheck> mean and sd:         0.4189058811        0.3112574174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5089310388        1.5089310388       -3.5539484327
guidesymcheck> mean and sd:         0.4248983871        0.3056757927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4898161527        1.8556442429       -3.3624286851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55411 E=    -119.305605485428     steps=   96 RMS= 0.73736E-02 Markov E=    -120.019139998754     t=     3348.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55412 E=    -119.610595127228     steps=  107 RMS= 0.47798E-02 Markov E=    -120.019139998754     t=     3348.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55413 E=    -119.134887304485     steps=  106 RMS= 0.79824E-02 Markov E=    -120.019139998754     t=     3348.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55414 E=    -118.821391253026     steps=   81 RMS= 0.75052E-02 Markov E=    -120.019139998754     t=     3348.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55415 E=    -119.266384854207     steps=   71 RMS= 0.70159E-02 Markov E=    -120.019139998754     t=     3348.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55416 E=    -118.964604689519     steps=  114 RMS= 0.65325E-02 Markov E=    -120.019139998754     t=     3348.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55417 E=    -120.034904511752     steps=   70 RMS= 0.73140E-02 Markov E=    -120.019139998754     t=     3348.6
guidesymopt> initial guidesym value for identity orientation=    -20.22974379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73933103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49067911     iterations=     7 aa     -1.46822         1.03797         1.20797    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88466564     iterations=    10 aa     0.990213E-01     1.02445        -1.45810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63681049     iterations=     8 aa    -0.837915        0.796588        0.567335    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95283042     iterations=    12 aa     -1.75000         1.33393        0.114483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97493351     iterations=    10 aa      2.47283        0.186324        0.155118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73933103     iterations=    16 aa      2.01653        0.652225       -0.780522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48709392     iterations=    13 aa      1.30527        0.421842        0.942910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41463711     iterations=    11 aa    -0.380562E-02    -1.97231         2.13667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55055579     iterations=    11 aa      2.21793        -1.67872        -1.01544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55055579     iterations=    12 aa    -0.385527         2.62240        0.868927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21759095     iterations=    10 aa     -2.60685        -1.00704       -0.634704    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95283042     iterations=    10 aa    -0.134257         2.32652       -0.818807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52990925     iterations=     8 aa     0.956013       -0.414033        -2.71972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25851615     iterations=     7 aa      1.41138         2.55273        0.128347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32097203     iterations=     9 aa     0.126509       -0.202348E-01    0.125963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63681049     iterations=    13 aa      1.52143        0.779528        -2.67146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39914964     iterations=    11 aa     0.399900        0.834714        -1.00370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68969834     iterations=    10 aa      1.95195        -2.04797        -1.42272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49067911     iterations=     9 aa     -1.76208        0.720159         1.52017    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95283042     iterations=    15 aa     -2.36013       -0.523238         1.01848    
guidesymopt> BEST orientation guidesym value     -20.95283042     for aa     -1.749995209         1.333932664        0.1144827383     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0349045     RMS=    0.7313993137E-02
guidesymcheck> mean and sd:         0.4272076217        0.3068169015 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.6187737652        1.6187737652       -3.3901261207
guidesymcheck> mean and sd:         0.4192534469        0.2975221799 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3426529599        1.3832899965       -3.3392278835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55418 E=    -119.023413265720     steps=  121 RMS= 0.68982E-02 Markov E=    -120.034904511752     t=     3348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55419 E=    -119.218790081461     steps=  115 RMS= 0.79246E-02 Markov E=    -120.034904511752     t=     3348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55420 E=    -119.885877006918     steps=   92 RMS= 0.75753E-02 Markov E=    -120.034904511752     t=     3348.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.20315633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57069265    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64131039     iterations=    12 aa    -0.696045        0.632609        0.277507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27557921     iterations=     7 aa    -0.549040       -0.151020       -0.858166    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81219985     iterations=    13 aa     0.139158       -0.966497        -1.37348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30669512     iterations=     8 aa    -0.386978         1.63642        0.119774    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81219985     iterations=     8 aa     -2.37716       -0.282210        0.828022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25346788     iterations=    10 aa      2.23042        -1.30129        -1.77430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17759796     iterations=    14 aa     0.326948        -1.72282         1.46566    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81219985     iterations=    13 aa     0.997682        0.442893         2.03337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06400373     iterations=    10 aa    -0.693488E-01   -0.931081       -0.523325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34231083     iterations=    11 aa     -1.47761         2.72174       -0.215185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64131039     iterations=     7 aa    -0.343879        0.887554       -0.579913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30669512     iterations=     9 aa     0.180123         1.68550       -0.389250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34414902     iterations=     9 aa     0.110676        -1.95899       -0.219750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31970039     iterations=    15 aa      1.43979         1.41657        0.123369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15550277     iterations=     6 aa      1.12000       -0.132266       -0.473468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57069265     iterations=     8 aa    -0.686947        0.749813       -0.583536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14438036     iterations=    12 aa      1.23468        0.773130       -0.265248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15550277     iterations=     9 aa     -1.94132       -0.597064        0.190475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21852545     iterations=    12 aa     -1.19356         1.21341        -1.35408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27403782     iterations=    12 aa    -0.132322        0.219050        -2.99942    
guidesymopt> BEST orientation guidesym value     -20.81219985     for aa     -2.377160705       -0.2822099584        0.8280220632     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8858770     RMS=    0.7575327373E-02
guidesymcheck> mean and sd:         0.4671758494        0.4300738811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.5269210710        2.5269210710       -3.8683106183
guidesymcheck> mean and sd:         0.4748530486        0.4108773015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8123140255        3.4133438054       -3.4572080838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55421 E=    -119.395182205929     steps=  123 RMS= 0.68702E-02 Markov E=    -119.885877006918     t=     3348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55422 E=    -119.184115427379     steps=  109 RMS= 0.58756E-02 Markov E=    -119.885877006918     t=     3348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55423 E=    -119.203534437197     steps=  104 RMS= 0.73554E-02 Markov E=    -119.885877006918     t=     3349.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55424 E=    -118.740262290163     steps=   88 RMS= 0.72128E-02 Markov E=    -119.885877006918     t=     3349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55425 E=    -119.406818636677     steps=  111 RMS= 0.66992E-02 Markov E=    -119.885877006918     t=     3349.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55426 E=    -119.561145846517     steps=  124 RMS= 0.79011E-02 Markov E=    -119.885877006918     t=     3349.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55427 E=    -119.459093819520     steps=  118 RMS= 0.59024E-02 Markov E=    -119.885877006918     t=     3349.3
guidesymopt> initial guidesym value for identity orientation=    -20.26333831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64020103    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73734371     iterations=    11 aa    -0.460997E-01    -1.06189        -1.84308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74263497     iterations=     7 aa      2.33861         1.72208         1.19545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22341770     iterations=     8 aa      2.27034         1.31229        0.597812    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73734371     iterations=    12 aa    -0.566320        -1.13218        -2.57841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16879310     iterations=     7 aa     0.845260        -2.34299        0.627553    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74263497     iterations=    15 aa    -0.296849        0.730838       -0.474351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73734371     iterations=    14 aa     0.610614       -0.676089       -0.414485    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74263497     iterations=     9 aa     -1.36510        -2.28452        -1.01057    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74263497     iterations=    13 aa    -0.966716       -0.659712         2.84136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27851172     iterations=    12 aa      1.50833        0.337463        -2.62810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22341770     iterations=    16 aa      2.10305         1.64107        0.689171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35321687     iterations=     6 aa     -1.61291       -0.161154        0.114867E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19390987     iterations=     6 aa    -0.468604        0.468037E-01    0.186149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50661011     iterations=    13 aa     0.813092E-01   -0.222178        -2.89371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35321687     iterations=     6 aa     -1.58634       -0.347318        0.179833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32054125     iterations=     6 aa     0.218051E-01     1.33042        -1.97257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36854413     iterations=     7 aa      1.85298        -2.20846        0.220937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34755025     iterations=    15 aa     0.819232E-01   -0.540410         2.29364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64020103     iterations=     8 aa      2.38640       -0.408051       -0.664815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16879310     iterations=     5 aa     -1.22119        -2.06282       -0.177155    
guidesymopt> BEST orientation guidesym value     -20.74263497     for aa    -0.9667159098       -0.6597118125         2.841364420     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4590938     RMS=    0.5902403467E-02
guidesymcheck> mean and sd:         0.4997577029        0.3947102818 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4701354805        0.3444109565 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55428 E=    -119.383896625443     steps=   66 RMS= 0.69220E-02 Markov E=    -119.459093819520     t=     3349.3
guidesymopt> initial guidesym value for identity orientation=    -20.23170189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82226877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45948193     iterations=    24 aa     -2.82603        0.126736        0.973882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45725801     iterations=    10 aa      2.48996        0.751281        -2.09211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39244944     iterations=     7 aa     -2.05740        0.493624       -0.452047    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86717897     iterations=     8 aa    -0.574686        0.844905       -0.337083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27063811     iterations=    11 aa     -2.72141       -0.550208         1.46276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82226877     iterations=    16 aa    -0.628191       -0.787185        0.405583    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86717897     iterations=    21 aa     0.197321         1.15636        -1.71440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64127912     iterations=    15 aa    -0.252272         1.28359        0.247278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52525334     iterations=     9 aa     -1.46830       -0.621604E-01     1.67341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33503188     iterations=    12 aa     -1.16975         2.13994       -0.414019    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86717897     iterations=     7 aa     0.891444E-01    -2.25191       -0.848813    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91414922     iterations=    19 aa    -0.592347        -1.24708        -2.28062    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47567212     iterations=    16 aa    -0.662878         1.72712        -1.05729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31013404     iterations=    15 aa    -0.954372         1.36777       -0.213176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82226877     iterations=    13 aa     0.551167        -1.20889         2.35923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45725801     iterations=     9 aa      1.15837       -0.818935        0.845289    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91414922     iterations=    22 aa     0.771344       -0.719713       -0.565427E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36415988     iterations=    11 aa     0.548739        0.416183        0.321467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60109964     iterations=     9 aa    -0.252160         1.11760         1.85996    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91414922     iterations=    14 aa    -0.305090        -1.23770        -1.94345    
guidesymopt> BEST orientation guidesym value     -20.91414922     for aa    -0.5923473546        -1.247084245        -2.280616422     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.3838966     RMS=    0.6921950238E-02
guidesymcheck> mean and sd:         0.4586260536        0.3694287828 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6226897638        1.6226897638       -3.4711761781
      47        1.7776810925        1.7776810925       -3.1464075501
guidesymcheck> suggest replacing atom       47 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55429 E=     -119.8984013593 steps=   73 RMS= 0.62203E-02                               t=     3349.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55430 E=     -119.1756723397 steps=  100 RMS= 0.55121E-02                               t=     3349.5
guidesymcheck> mean and sd:         0.4979433784        0.4488782072 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        2.0383696450        3.6610594088       -3.0946428196
       3        2.0678784929        2.4165664366       -3.5237473361
guidesymcheck> suggest replacing atom        3 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55431 E=     -119.6979861359 steps=  140 RMS= 0.62611E-02                               t=     3349.5
guidesymcheck> suggest replacing atom       15 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55432 E=     -118.7120049971 steps=  106 RMS= 0.69565E-02                               t=     3349.6
guidesymcheck> new minimum improves the energy from     -119.3838966     to     -119.8984014    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55433 E=    -119.095841743658     steps=   81 RMS= 0.70354E-02 Markov E=    -119.898401359305     t=     3349.7
guidesymopt> initial guidesym value for identity orientation=    -20.45095113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74008387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07858814     iterations=    14 aa     0.970550        -2.91258        -1.65484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77212887     iterations=    22 aa     0.784470       -0.712290        0.662473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72077564     iterations=     8 aa    -0.489071         2.22650        0.864130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73441993     iterations=    16 aa      1.67494        0.338671        -2.27643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74008387     iterations=     9 aa      1.51941        -1.02712        -2.12602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03242904     iterations=    30 aa     -2.39885        0.428466       -0.982449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74008387     iterations=     7 aa     0.835386         1.13096        0.294305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88482752     iterations=    14 aa     0.958326       -0.794681E-01     1.43855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72840474     iterations=    12 aa     0.154950         2.46370       -0.611258E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77212887     iterations=    10 aa     0.220070        -1.02524       -0.466533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74694475     iterations=    10 aa    -0.373735       -0.918261        -2.57707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65913669     iterations=     8 aa      1.27034        -2.17484        0.498597E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64040029     iterations=    14 aa      1.50450        0.689410        0.520915    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07858814     iterations=    11 aa    -0.814688       -0.650958       -0.756116E-03
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03968838     iterations=    16 aa     -1.14217         1.75167       -0.330991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73777856     iterations=     9 aa      2.00236         1.32791        -1.51640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57197642     iterations=     9 aa    -0.509907        -2.37880        -1.50428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73441993     iterations=    10 aa     -1.97949       -0.945249        -1.47171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88482752     iterations=    12 aa     0.998919        0.894737         2.87212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59938999     iterations=     9 aa     0.378949E-01   -0.327766         2.59523    
guidesymopt> BEST orientation guidesym value     -21.07858814     for aa     0.9705498374        -2.912579078        -1.654840594     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8984014     RMS=    0.7035419045E-02
guidesymcheck> mean and sd:         0.4611284128        0.3346148862 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4776851819        0.3854724822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1829505472        3.0654308003       -3.8225074370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55434 E=    -119.807875384199     steps=  134 RMS= 0.69425E-02 Markov E=    -119.898401359305     t=     3349.8
guidesymopt> initial guidesym value for identity orientation=    -19.91213822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27451122    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51653263     iterations=    11 aa      1.57005        -1.76234       -0.171462    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51653263     iterations=    16 aa    -0.810554        0.131210        0.958972    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51653263     iterations=    11 aa    -0.837914        0.375050E-01     1.17678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27605470     iterations=    13 aa      1.58388       -0.659908       -0.679020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21836936     iterations=    11 aa      2.63591         1.74161        0.579615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27451122     iterations=     6 aa      2.02088         1.65275       -0.733714    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51653263     iterations=    23 aa    -0.811247       -0.754082         2.63288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42960583     iterations=     9 aa     0.151625        0.737573E-01   -0.140570    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79614598     iterations=    20 aa    -0.849541       -0.629737       -0.431815E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51653263     iterations=    13 aa    -0.877770       -0.304549         1.88248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35147104     iterations=     7 aa     -2.01110        -1.48743        0.138602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08090089     iterations=    14 aa     -1.03576         2.93089        0.365787    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79614598     iterations=    22 aa      1.45541        -2.41778        -1.63672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20303903     iterations=     8 aa      1.30357        0.773954        0.789344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68707680     iterations=    13 aa     -1.64856         1.30025        0.194921E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68707680     iterations=    16 aa     0.760333       -0.713688       -0.126658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49369991     iterations=    13 aa    -0.161850         2.35361        0.426306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68707680     iterations=    13 aa     -1.34470         1.62375       -0.234601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16229012     iterations=    14 aa    -0.719190         1.21925        -1.90706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20655298     iterations=    11 aa     0.889385        -1.15125        0.399970    
guidesymopt> BEST orientation guidesym value     -20.79614598     for aa      1.455407792        -2.417780923        -1.636719866     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8078754     RMS=    0.6942459956E-02
guidesymcheck> mean and sd:         0.4708259115        0.3597159137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4620048732        0.4043398658 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4817168938        3.3764394789       -3.7193071576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55435 E=    -119.377974842261     steps=   66 RMS= 0.79429E-02 Markov E=    -119.807875384199     t=     3349.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55436 E=    -119.619746616786     steps=  172 RMS= 0.58238E-02 Markov E=    -119.807875384199     t=     3349.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55437 E=    -120.279310273081     steps=   91 RMS= 0.58163E-02 Markov E=    -119.807875384199     t=     3350.0
guidesymopt> initial guidesym value for identity orientation=    -19.91997901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36454624    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36454624     iterations=    15 aa     -2.38205        0.300391       -0.966524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32634729     iterations=     8 aa     0.734909       -0.122929        0.686928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28125778     iterations=    11 aa      1.47302         1.67223        -1.36185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28033708     iterations=    10 aa     0.572770        0.456887       -0.548937E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36454624     iterations=    19 aa     0.593385        -2.37434         1.05505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31221034     iterations=     8 aa      1.19542       -0.292232         1.90855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21735483     iterations=    20 aa     0.622093        -1.90594        -1.70790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97667973     iterations=    17 aa      2.43745       -0.608455       -0.155497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01919300     iterations=    15 aa     0.926614       -0.184669E-01    -2.75123    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61598949     iterations=     9 aa      1.85112        -2.34229        -1.43021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29774110     iterations=    12 aa    -0.261726        0.630026         2.58060    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63433421     iterations=     9 aa     -2.16706        -1.21860         1.26808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21735483     iterations=    16 aa     -1.09434         1.18184        -1.20758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29774110     iterations=     9 aa     0.519621        0.681064E-01   -0.992574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40078027     iterations=    10 aa    -0.601685        0.579204        0.110416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36399019     iterations=    16 aa     -1.52086        -1.62524         1.69967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03001045     iterations=     9 aa      2.53438        -1.11158       -0.181296    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68073843     iterations=    14 aa    -0.725285       -0.776651        0.330787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18019057     iterations=     6 aa      1.06240         1.12008        -2.02009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35758467     iterations=     7 aa    -0.598480         1.12672        0.829969    
guidesymopt> BEST orientation guidesym value     -20.68073843     for aa    -0.7252851744       -0.7766505060        0.3307872478     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2793103     RMS=    0.5816343577E-02
guidesymcheck> mean and sd:         0.4980945163        0.3953170276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1427384504        2.1427384504       -3.5573931501
guidesymcheck> mean and sd:         0.5148140961        0.3886184831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6963592013        2.3930799626       -3.2444566496
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55438 E=    -119.263422348362     steps=   85 RMS= 0.58095E-02 Markov E=    -120.279310273081     t=     3350.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55439 E=    -120.186498387283     steps=  132 RMS= 0.72573E-02 Markov E=    -120.279310273081     t=     3350.2
guidesymopt> initial guidesym value for identity orientation=    -19.98782793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50025464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30158555     iterations=    10 aa    -0.222968        -2.76620        0.468792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64716264     iterations=     7 aa     0.761988         2.39632        -1.21800    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85483018     iterations=    11 aa      1.76685        -2.07123        -1.51666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39902876     iterations=    12 aa     0.277095        -1.97126         1.36388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16155043     iterations=     9 aa     -1.75950       -0.950519       -0.844305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64716264     iterations=    15 aa    -0.706319E-01    -1.10746        -1.72086    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85483018     iterations=    14 aa    -0.877270       -0.520647       -0.264101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18348445     iterations=     7 aa      1.42779        0.632852         1.39945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94042160     iterations=    12 aa    -0.899745       -0.190711        0.369725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50025464     iterations=    17 aa     0.489034        0.954500        -1.94670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27461077     iterations=    14 aa     0.801907        0.445970         1.63368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18464946     iterations=    12 aa      1.46958         1.11789         1.73037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32659210     iterations=    20 aa      2.73965        -1.66309        0.256158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11811260     iterations=     8 aa     -1.61013       -0.939974        -2.03060    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85483018     iterations=     9 aa    -0.720098         2.35768         1.27377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21913753     iterations=    17 aa     -1.82158       -0.842506         1.52029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30952849     iterations=     9 aa     -1.39604         2.70577       -0.799189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32649691     iterations=     6 aa     -1.32915         1.90409         1.88137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37738034     iterations=     6 aa     0.287218         1.04383         1.73078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24864296     iterations=    19 aa     0.519624E-01    -1.27090       -0.637798    
guidesymopt> BEST orientation guidesym value     -20.85483018     for aa    -0.7200984560         2.357681881         1.273773212     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1864984     RMS=    0.7257336847E-02
guidesymcheck> mean and sd:         0.4699097290        0.3824138932 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.7228344253        1.7228344253       -3.3362539934
      35        1.7779858782        1.7779858782       -3.1487430785
guidesymcheck> suggest replacing atom       35 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55440 E=     -119.2154918186 steps=   70 RMS= 0.77280E-02                               t=     3350.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55441 E=     -118.9230954216 steps=   77 RMS= 0.77224E-02                               t=     3350.3
guidesymcheck> mean and sd:         0.4570277555        0.3704572984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.1703617897        3.3700363234       -3.5427000820
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55442 E=    -118.982310010236     steps=  100 RMS= 0.68883E-02 Markov E=    -120.186498387283     t=     3350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55443 E=    -120.455395532425     steps=   75 RMS= 0.69544E-02 Markov E=    -120.186498387283     t=     3350.4
guidesymopt> initial guidesym value for identity orientation=    -19.91168736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16175823    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42005161     iterations=    10 aa     0.532157       -0.122345        -1.53651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93795296     iterations=     8 aa      1.28617         2.09084         1.27455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23909136     iterations=    13 aa      1.75776       -0.233159        0.488428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07449046     iterations=    12 aa     -1.64779       -0.959193         2.33541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17377573     iterations=    17 aa     -1.99920       -0.412808        -2.03487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00908277     iterations=     8 aa     -1.90473        -1.14601        -2.12394    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37229207     iterations=     8 aa      1.22901         1.29654        0.856518E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07552296     iterations=    10 aa     0.762523       -0.248760        0.234764E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62905093     iterations=    17 aa    -0.253926       -0.912624        0.775734    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17377573     iterations=    15 aa     0.547544        -1.48324        0.523283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35164731     iterations=    16 aa     -1.53649         2.12762        0.984896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20053846     iterations=    23 aa     0.553696        -1.64895        -1.83242    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93795296     iterations=    16 aa      1.73595         1.50655        0.990904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60774474     iterations=    19 aa      1.72779        -2.07970        -1.53727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15891906     iterations=    12 aa     -1.00519         1.59224       -0.674131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20053846     iterations=     8 aa     0.846969        -1.38431        -1.49937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18429317     iterations=     8 aa     0.212601        -1.68793        0.194169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22043488     iterations=     9 aa      1.11753        -1.57037        -1.26142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38325039     iterations=     9 aa    -0.494129        -1.72876        0.738632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43736199     iterations=    18 aa     0.363142       -0.853471       -0.639797    
guidesymopt> BEST orientation guidesym value     -20.62905093     for aa    -0.2539256683       -0.9126239205        0.7757339274     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4553955     RMS=    0.6954424599E-02
guidesymcheck> mean and sd:         0.4840315100        0.3954930341 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.8530396213        1.8530396213       -2.9000899177
       3        2.0223476084        2.0223476084       -3.5863213083
guidesymcheck> suggest replacing atom        3 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55444 E=     -119.0379548603 steps=   65 RMS= 0.67881E-02                               t=     3350.5
guidesymcheck> suggest replacing atom       35 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55445 E=     -119.7644365730 steps=   51 RMS= 0.77052E-02                               t=     3350.5
guidesymcheck> mean and sd:         0.4949070180        0.3705847268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6252231723        3.6475707807       -3.5792515120
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55446 E=    -119.318073558958     steps=  189 RMS= 0.67498E-02 Markov E=    -120.455395532425     t=     3350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55447 E=    -119.953662677209     steps=   95 RMS= 0.57762E-02 Markov E=    -120.455395532425     t=     3350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55448 E=    -120.456286740260     steps=   70 RMS= 0.65872E-02 Markov E=    -120.455395532425     t=     3350.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55449 E=    -119.026478669070     steps=   93 RMS= 0.78807E-02 Markov E=    -120.456286740260     t=     3350.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55450 E=    -120.456563135646     steps=   62 RMS= 0.66813E-02 Markov E=    -120.456286740260     t=     3350.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55451 E=    -120.533038878041     steps=  166 RMS= 0.72283E-02 Markov E=    -120.456563135646     t=     3350.9
guidesymopt> initial guidesym value for identity orientation=    -19.63263873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68422678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07750198     iterations=     8 aa      2.00165        0.360741        -1.33218    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91316900     iterations=     7 aa    -0.719820        -1.84360         1.71630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98966759     iterations=     9 aa     -1.36170         1.77130         1.69344    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68422678     iterations=     8 aa    -0.259748        0.884004       -0.855328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57154622     iterations=     9 aa    -0.922779       -0.324990       -0.924002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57154622     iterations=     8 aa      2.39932       -0.322745        -1.01705    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90376376     iterations=    10 aa     -2.46456         1.28504       -0.932099    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06880553     iterations=     6 aa     -2.27385       -0.678299         1.21161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06880553     iterations=    13 aa      1.10276       -0.176590         1.13758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98707347     iterations=     7 aa      2.15906       -0.371111         1.85317    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68422678     iterations=    11 aa     0.681276        0.992907        -2.45829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84508298     iterations=    18 aa    -0.318691         1.82335       -0.243895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89913224     iterations=    12 aa      1.62466       -0.917670       -0.939941    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68422678     iterations=     8 aa     0.951890        0.931099        -2.78704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06880553     iterations=    12 aa     -2.25619       -0.118297        0.976023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08528025     iterations=    12 aa     -1.99393        0.751582        -1.55893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06880553     iterations=    10 aa    -0.107305         2.21501       -0.858988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06880553     iterations=    18 aa      1.09958       -0.185110         1.12332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79421576     iterations=     7 aa    -0.584587        -2.15277        -1.65143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95849124     iterations=     5 aa    -0.137939        -1.90991       -0.993190    
guidesymopt> BEST orientation guidesym value     -20.68422678     for aa     0.6812759404        0.9929070803        -2.458286600     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5330389     RMS=    0.7228255560E-02
guidesymcheck> mean and sd:         0.4787935716        0.4206359493 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4705744306        0.4204104558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.1077059573        3.6650162427       -3.7125981778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55452 E=    -120.425426627462     steps=   95 RMS= 0.44298E-02 Markov E=    -120.533038878041     t=     3351.0
guidesymopt> initial guidesym value for identity orientation=    -19.96641861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57262399    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07889657     iterations=     9 aa     -1.45281         1.11005       -0.580078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18902630     iterations=    16 aa    -0.181718        0.361969        0.509244    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57610298     iterations=    15 aa      2.31449       -0.415516E-01    0.789645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24837121     iterations=     8 aa      1.69656        0.655532       -0.488773    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18339429     iterations=    16 aa     -1.67826       -0.186133       -0.158832E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15191350     iterations=     7 aa     0.296910        -1.78861        0.353105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90379430     iterations=    13 aa      1.50995        -2.10249       -0.874545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06471095     iterations=    12 aa     0.115554       -0.269750       -0.150223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05382948     iterations=    13 aa     0.265230        0.497942         1.50273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89867568     iterations=    11 aa    -0.594579        -2.81636         1.32982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17549124     iterations=     9 aa     0.562050E-01   -0.178384         3.01494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24837121     iterations=    16 aa     0.806040E-01     1.94921         1.13931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11873312     iterations=     8 aa      1.21191         1.40154         1.60814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06296964     iterations=    10 aa      1.34544       -0.144176         2.30077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31193652     iterations=    16 aa     -1.05867        0.583681E-01    -1.28127    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57610298     iterations=    14 aa    -0.472563E-01     1.04318        -1.43180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32477356     iterations=    11 aa      2.11298       -0.968978        -1.22044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17788418     iterations=    10 aa    -0.450220         1.81852       -0.341670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12100920     iterations=     9 aa     0.589439        -1.09746        -1.42526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10768726     iterations=     8 aa     -1.12045        -2.11304       -0.109693    
guidesymopt> BEST orientation guidesym value     -20.57610298     for aa    -0.4725628745E-01     1.043181442        -1.431800803     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4254266     RMS=    0.4429838767E-02
guidesymcheck> mean and sd:         0.5186242985        0.3989664797 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5316459199        0.4103083469 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7746298928        2.9696711320       -3.1717118285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55453 E=    -119.954667749504     steps=   67 RMS= 0.60674E-02 Markov E=    -120.425426627462     t=     3351.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55454 E=    -120.370528716614     steps=  119 RMS= 0.75019E-02 Markov E=    -120.425426627462     t=     3351.1
guidesymopt> initial guidesym value for identity orientation=    -19.92276778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96224372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30175657     iterations=    16 aa     -1.06481         1.15548         1.30648    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51803792     iterations=     8 aa    -0.321558       -0.896426        0.986629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96729235     iterations=    14 aa    -0.566588       -0.386946E-01     2.76981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25764358     iterations=    14 aa     -1.44280        -1.00700         1.06132    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96224372     iterations=    10 aa     0.566100         1.12191        -2.23664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51803792     iterations=    13 aa     0.131860         2.38082        0.854432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58429078     iterations=    12 aa     -1.74773        -1.34632        0.154370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19710207     iterations=    14 aa     -2.11767        -1.07584         1.48105    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96224372     iterations=    11 aa     -3.58009        0.548277E-01    -1.33900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25764358     iterations=    17 aa    -0.652270         1.84489        -1.64489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74308418     iterations=    11 aa     -1.42428         1.88582        0.195768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58429078     iterations=     8 aa     0.735695        0.590574        0.292817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58429078     iterations=    15 aa     -1.79565        -1.27823        0.112283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30175657     iterations=    21 aa     -1.03763         1.17059         1.27636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25764358     iterations=    17 aa     -1.55359       -0.707675        0.794897    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51803792     iterations=    11 aa     -2.28797         1.90148         1.43227    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96224372     iterations=    14 aa     0.285895        -2.24251       -0.726897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25764358     iterations=     9 aa      1.49873        0.978881E-01    0.263062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08124968     iterations=    14 aa     -1.71863         2.31275        0.417906E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58061866     iterations=    11 aa     -2.04261       -0.860277       -0.401827    
guidesymopt> BEST orientation guidesym value     -20.96224372     for aa    -0.7848353763        0.5889862698        0.2777101585     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3705287     RMS=    0.7501940431E-02
guidesymcheck> mean and sd:         0.4302227171        0.3909071317 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7801618050        1.7801618050       -3.6814978029
guidesymcheck> mean and sd:         0.4361408551        0.3812773783 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7050716758        3.2520787084       -3.7694199445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55455 E=    -119.295593126237     steps=   98 RMS= 0.77640E-02 Markov E=    -120.370528716614     t=     3351.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55456 E=    -120.469904675048     steps=   57 RMS= 0.47685E-02 Markov E=    -120.370528716614     t=     3351.2
guidesymopt> initial guidesym value for identity orientation=    -19.88027341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64798959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97842602     iterations=    16 aa      1.45514         1.03278        0.721241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60217707     iterations=     9 aa    -0.900089         1.12097        -2.94192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89191338     iterations=    10 aa      1.89276         1.78903       -0.175122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09627201     iterations=    15 aa     -1.87535        -2.36922        0.257474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59445664     iterations=    20 aa     -1.52035         1.69593        0.162554    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98780646     iterations=    16 aa      2.11207       -0.719498        0.520756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09512049     iterations=    12 aa     0.159874       -0.219571        0.213366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64798959     iterations=    19 aa    -0.310367       -0.824633        -1.37735    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98780646     iterations=     9 aa     0.385215         1.10644        -2.01933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60217707     iterations=    11 aa     0.334706        -1.06338         2.06432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20887402     iterations=    18 aa     0.154602        -1.95884        -2.09426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60217707     iterations=    21 aa     -1.07794         2.36460         1.20107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59445664     iterations=    17 aa     0.888314       -0.292416         1.26102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97552065     iterations=     7 aa    -0.517596        0.491621         2.69715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14462559     iterations=     7 aa      1.18672       -0.630963        0.794083E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59445664     iterations=    12 aa     -1.34875         1.82980        0.619019E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35214659     iterations=    16 aa     0.746467        -1.61567        0.609211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97842602     iterations=     7 aa     -1.32699        0.666446       -0.967056    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98780646     iterations=    16 aa      1.11214        0.993017        -2.86242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92388037     iterations=    13 aa     0.641550         1.35788         1.16430    
guidesymopt> BEST orientation guidesym value     -20.98780646     for aa      1.112140948        0.9930165489        -2.862423150     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4699047     RMS=    0.4768508277E-02
guidesymcheck> mean and sd:         0.4359470028        0.4159329292 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.1136301892        2.1136301892       -3.6222992320
guidesymcheck> mean and sd:         0.4302763723        0.3777420359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5809833313        3.0959987138       -3.6364209410
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55457 E=    -119.563866801816     steps=  108 RMS= 0.77562E-02 Markov E=    -120.469904675048     t=     3351.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55458 E=    -120.469383435190     steps=   68 RMS= 0.65343E-02 Markov E=    -120.469904675048     t=     3351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55459 E=    -119.167166594353     steps=   70 RMS= 0.70681E-02 Markov E=    -120.469383435190     t=     3351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55460 E=    -119.731549510055     steps=   70 RMS= 0.75071E-02 Markov E=    -120.469383435190     t=     3351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55461 E=    -120.931091883918     steps=  146 RMS= 0.66372E-02 Markov E=    -120.469383435190     t=     3351.6
guidesymopt> initial guidesym value for identity orientation=    -19.97658448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83641883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10372787     iterations=    11 aa     0.351348        -1.20060        -1.06475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68735441     iterations=    11 aa     0.900707       -0.178320         1.65858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00285219     iterations=     6 aa      1.20847        -2.58444       -0.706445E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56698877     iterations=     9 aa      1.06773        -1.51369        0.994404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91189010     iterations=    11 aa     0.641143         1.62802        0.975021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15405410     iterations=    12 aa    -0.989139       -0.114117       -0.212091    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83641883     iterations=    14 aa     0.155276         1.06393         1.34885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56698877     iterations=    12 aa    -0.224627         1.39344        0.392409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22916571     iterations=    18 aa     0.203926       -0.125774E-01   -0.974638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46755666     iterations=    10 aa      2.42614       -0.631491        -1.32089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56698877     iterations=    14 aa      1.50632        0.683692        -1.72075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10490809     iterations=    14 aa      1.22886         1.25362         1.56223    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83641883     iterations=     9 aa     0.669643        0.728246        0.259241    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88988791     iterations=    16 aa    -0.515028        0.756441       -0.324201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14406377     iterations=    16 aa      1.36792       -0.590154       -0.623679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56698877     iterations=    12 aa      2.18834       -0.538105         1.87279    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88988791     iterations=    24 aa      2.31368       -0.296546        0.710412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91189010     iterations=     8 aa     -1.53645        0.778198        -1.58869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00806750     iterations=    13 aa    -0.260716       -0.263734        -2.74762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68735441     iterations=    14 aa     0.478028       -0.655209        0.261359    
guidesymopt> BEST orientation guidesym value     -20.88988791     for aa    -0.5150283709        0.7564412435       -0.3242010118     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9310919     RMS=    0.6637151087E-02
guidesymcheck> mean and sd:         0.4517718558        0.3935780970 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4411741012        0.3677295600 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55462 E=    -120.445991913191     steps=   94 RMS= 0.62837E-02 Markov E=    -120.931091883918     t=     3351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55463 E=    -120.661392030415     steps=  108 RMS= 0.77166E-02 Markov E=    -120.931091883918     t=     3351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55464 E=    -120.637973568871     steps=   76 RMS= 0.78173E-02 Markov E=    -120.931091883918     t=     3351.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55465 E=    -119.697606637043     steps=   74 RMS= 0.55321E-02 Markov E=    -120.931091883918     t=     3351.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55466 E=    -120.931815169007     steps=   56 RMS= 0.54593E-02 Markov E=    -120.931091883918     t=     3351.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55467 E=    -119.756080883721     steps=   83 RMS= 0.67046E-02 Markov E=    -120.931815169007     t=     3351.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55468 E=    -120.536110226488     steps=  139 RMS= 0.50133E-02 Markov E=    -120.931815169007     t=     3352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55469 E=    -120.931383315726     steps=   55 RMS= 0.62801E-02 Markov E=    -120.931815169007     t=     3352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55470 E=    -120.865207124146     steps=   66 RMS= 0.64148E-02 Markov E=    -120.931383315726     t=     3352.0
guidesymopt> initial guidesym value for identity orientation=    -20.25369035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07936353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77075080     iterations=     6 aa     -1.32103        0.909558         1.71426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12614598     iterations=    13 aa      1.70992        -1.24406        0.335140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77075080     iterations=    11 aa     0.165426         1.35352       -0.669434E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25503896     iterations=    13 aa      1.01412        0.183547       -0.946015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03851212     iterations=     9 aa     0.425078         2.27760        0.748071    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92979108     iterations=     7 aa     0.958409        0.653361E-01     2.04776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21132354     iterations=     8 aa     0.734983       -0.209897        -2.40769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30782435     iterations=     9 aa     -2.07040        -2.47463        0.688210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28908305     iterations=    10 aa     -1.55362         1.25753       -0.496447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25444362     iterations=    15 aa     -3.01916       -0.816532        0.295510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92979108     iterations=    10 aa     0.236267       -0.760694       -0.466566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03851212     iterations=    11 aa      2.06269        -1.67615        -1.31515    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25503896     iterations=    15 aa     -1.33740        -1.70007        0.240515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03851212     iterations=    22 aa     0.899661         2.06956        0.514485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07936353     iterations=    11 aa     -1.02003       -0.155368E-01     1.49687    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25503896     iterations=    18 aa    -0.376718         1.18029         2.12929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92979108     iterations=    10 aa      1.03109        0.582804         2.84393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07936353     iterations=    12 aa      1.66885        -1.47099        0.810987E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25503896     iterations=    18 aa      1.02955        0.137735        -1.02963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03851212     iterations=    13 aa    -0.814231       -0.467339       -0.316287    
guidesymopt> BEST orientation guidesym value     -21.25503896     for aa    -0.3767178491         1.180291312         2.129288202     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8652071     RMS=    0.6414834632E-02
guidesymcheck> mean and sd:         0.4334022949        0.3439693450 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6850850060        1.6850850060       -3.8506191441
guidesymcheck> mean and sd:         0.4209004543        0.3114657370 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55471 E=    -120.496667813067     steps=  129 RMS= 0.64196E-02 Markov E=    -120.865207124146     t=     3352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55472 E=    -120.334448622660     steps=   80 RMS= 0.72680E-02 Markov E=    -120.865207124146     t=     3352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55473 E=    -119.948094595050     steps=  132 RMS= 0.56505E-02 Markov E=    -120.865207124146     t=     3352.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55474 E=    -120.931833388222     steps=   74 RMS= 0.78522E-02 Markov E=    -120.865207124146     t=     3352.3
guidesymopt> initial guidesym value for identity orientation=    -20.14802513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96095974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44717908     iterations=     7 aa     0.984644         1.27808         1.34591    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96095974     iterations=    13 aa     -2.50084        -1.63243        -1.41661    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32682085     iterations=    12 aa      1.00583        -2.38120         1.32217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10738936     iterations=     7 aa      1.08826        0.783697         1.60126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79237509     iterations=    17 aa     0.329715         2.40033       -0.835186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02935150     iterations=    15 aa    -0.184853         2.40642        0.992347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02935150     iterations=    25 aa      1.62790        -2.38301        -1.45260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46299958     iterations=    11 aa     -1.34152        0.663105       -0.722007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46299958     iterations=    13 aa      1.05430        -1.59425        -1.40571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79237509     iterations=     8 aa    -0.711422       -0.940196        -2.45908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96095974     iterations=     8 aa    -0.543179        -2.40552       -0.995519    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32682085     iterations=     7 aa     -2.09297       -0.665562       -0.396861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02935150     iterations=    15 aa    -0.670077       -0.655564        0.140819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78864321     iterations=    21 aa    -0.169431        -1.21730        -1.39830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96095974     iterations=    13 aa      2.37605       -0.705958E-01    0.802095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73022826     iterations=     9 aa      1.50991        0.560789        -1.82234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22082360     iterations=    10 aa    -0.159991        -1.02704       -0.678491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02935150     iterations=    14 aa      2.33919       -0.230771       -0.850182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15443387     iterations=    11 aa      2.08429         1.76223        0.670557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95102785     iterations=    12 aa     -1.28033       -0.409639         2.18150    
guidesymopt> BEST orientation guidesym value     -21.32682085     for aa     -2.092965872       -0.6655620779       -0.3968609784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9318334     RMS=    0.7852165826E-02
guidesymcheck> mean and sd:         0.4311309772        0.3540478328 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4229996755        0.3585966382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7660785469        2.8461808936       -3.7483699258
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55475 E=    -119.924023947148     steps=  102 RMS= 0.72240E-02 Markov E=    -120.931833388222     t=     3352.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55476 E=    -120.768539217800     steps=   91 RMS= 0.77110E-02 Markov E=    -120.931833388222     t=     3352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55477 E=    -119.824540189290     steps=  102 RMS= 0.75227E-02 Markov E=    -120.931833388222     t=     3352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55478 E=    -120.241712447135     steps=  105 RMS= 0.79758E-02 Markov E=    -120.931833388222     t=     3352.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55479 E=    -119.374216191652     steps=  150 RMS= 0.61792E-02 Markov E=    -120.931833388222     t=     3352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55480 E=    -120.931642131745     steps=   70 RMS= 0.54400E-02 Markov E=    -120.931833388222     t=     3352.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55481 E=    -120.927521233323     steps=   71 RMS= 0.79222E-02 Markov E=    -120.931642131745     t=     3352.7
guidesymopt> initial guidesym value for identity orientation=    -20.13445900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34888681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93079987     iterations=    10 aa      2.25067       -0.551654        0.590286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00353883     iterations=    13 aa      2.34490       -0.450901       -0.944343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75833256     iterations=     9 aa     0.769984         1.15294       -0.811727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76677925     iterations=    22 aa     -1.60583         1.59593        0.910979E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14601785     iterations=     7 aa      2.53062        0.606879        0.372198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93079987     iterations=    14 aa      1.43215        -1.73354       -0.862185E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75833256     iterations=    11 aa     0.278840        -1.79543        0.370795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00353883     iterations=    13 aa      2.18626        0.538355       -0.510152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00353883     iterations=    15 aa      2.10065        -1.60323        -1.30919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15273574     iterations=    15 aa     0.493046        0.177719         2.79453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85631440     iterations=     8 aa    -0.579668       -0.785810        -2.12620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14601785     iterations=     9 aa     0.844064        -2.60842       -0.693409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00353883     iterations=    10 aa    -0.952833       -0.206256       -0.907564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33450825     iterations=    13 aa    -0.981091        -1.02980       -0.631659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77127587     iterations=     8 aa     0.980751         2.09484        -1.27861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00353883     iterations=    11 aa      1.16903        -2.85395        -1.48627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00353883     iterations=    11 aa     -1.25332         2.32888         1.31115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00353883     iterations=    15 aa     -1.64615         2.20533         1.39246    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34888681     iterations=    17 aa    -0.226052        -2.31668        0.898967    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34888681     iterations=     8 aa     -1.40990        -1.66489        0.247087    
guidesymopt> BEST orientation guidesym value     -21.34888681     for aa     -1.800704969         2.040731496        -1.431476043     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9275212     RMS=    0.7922181113E-02
guidesymcheck> mean and sd:         0.4297871408        0.3575965294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4190324415        0.3573106768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6978606560        2.8496904709       -3.7532894345
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55482 E=    -119.656493945640     steps=  114 RMS= 0.55336E-02 Markov E=    -120.927521233323     t=     3352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55483 E=    -120.931894766963     steps=   92 RMS= 0.57270E-02 Markov E=    -120.927521233323     t=     3352.9
guidesymopt> initial guidesym value for identity orientation=    -20.09456523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25345197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17284856     iterations=     7 aa     0.912301         1.50920       -0.800183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92240117     iterations=    18 aa    -0.495143         2.43395         1.07932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69216197     iterations=    18 aa      2.13329         1.74151        -1.12041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17284856     iterations=    11 aa    -0.418646        -1.40041       -0.470724    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25345197     iterations=     9 aa     0.657906        -2.42145         1.22520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92240117     iterations=    16 aa     0.970752        -3.01523        -1.45210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14346768     iterations=    17 aa      2.05607        -2.17997       -0.902200    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92240117     iterations=    12 aa      1.63008        -2.40390        -1.43326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83398344     iterations=    14 aa    -0.943892        0.565781        0.715571    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25345197     iterations=     7 aa     -1.46107        -1.61900        0.215695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68108321     iterations=    26 aa     0.338807       -0.840038       -0.641269    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25345197     iterations=    13 aa     -1.65197         2.25094        -1.46921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68108321     iterations=    18 aa      2.39248         1.68702        -1.38541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69216197     iterations=    32 aa      2.45066         1.45474        -1.18522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68108321     iterations=    12 aa    -0.133674         2.34960       -0.696484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17284856     iterations=    17 aa     0.517994         1.63767       -0.452433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20785726     iterations=     9 aa      1.25169        -2.17146        0.279140E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39010703     iterations=     7 aa     0.995773        -1.46748        0.721109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68108321     iterations=    16 aa    -0.274664E-01   -0.973715        -1.40230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92240117     iterations=     9 aa     -1.01822        0.109167        -1.49719    
guidesymopt> BEST orientation guidesym value     -21.25345197     for aa     -1.461066651        -1.618996483        0.2156948286     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9318948     RMS=    0.5727033694E-02
guidesymcheck> mean and sd:         0.4339294973        0.3651365516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4276750964        0.3695212929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7893795102        3.0716869095       -3.7428693172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55484 E=    -119.960668404977     steps=   85 RMS= 0.61636E-02 Markov E=    -120.931894766963     t=     3353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55485 E=    -120.185688239295     steps=   76 RMS= 0.72680E-02 Markov E=    -120.931894766963     t=     3353.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55486 E=    -120.864271711918     steps=   78 RMS= 0.55119E-02 Markov E=    -120.931894766963     t=     3353.1
guidesymopt> initial guidesym value for identity orientation=    -20.16769792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95802220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95802220     iterations=    23 aa    -0.833220E-01     2.41328        0.941420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49748088     iterations=     9 aa      1.30668         1.26299         1.15349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49748088     iterations=     9 aa      1.45977       -0.963288       -0.849113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50091528     iterations=     9 aa     -1.59444        0.750793       -0.800910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94448894     iterations=    10 aa     -1.31166       -0.729776         2.47214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80249063     iterations=    12 aa     -1.40853        -3.07642         1.18530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49748088     iterations=    11 aa    -0.123512         2.02733        -2.24927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26491075     iterations=     9 aa     0.485504E-01   -0.335998        -2.90140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23291636     iterations=     5 aa     0.749245        -1.25979        0.798022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50091528     iterations=     8 aa      1.36218        0.527043        0.438556    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35498737     iterations=    11 aa     0.176643         1.03872         1.37158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94448894     iterations=    12 aa    -0.653844        -2.17758        -1.10707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51404519     iterations=     7 aa    -0.790891        0.889928        -2.04994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81065126     iterations=    16 aa    -0.609112       -0.980214        -2.34228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95802220     iterations=     9 aa    -0.805157       -0.449301       -0.345061    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35498737     iterations=    15 aa     -1.53775        -1.54762        0.154128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49748088     iterations=     9 aa     -1.45639        0.192084       -0.190871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81065126     iterations=    14 aa     -2.28553        0.531535        0.644308    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95802220     iterations=    16 aa      2.36084       -0.360367       -0.882715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26491075     iterations=    12 aa     0.228671       -0.487976E-01   -0.483413    
guidesymopt> BEST orientation guidesym value     -21.35498737     for aa     -1.537746456        -1.547623473        0.1541283662     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8642717     RMS=    0.5511915134E-02
guidesymcheck> mean and sd:         0.4090622731        0.3457418781 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4111611813        0.3429506785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55487 E=    -119.751248965614     steps=   98 RMS= 0.71199E-02 Markov E=    -120.864271711918     t=     3353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55488 E=    -120.359424137309     steps=  115 RMS= 0.66892E-02 Markov E=    -120.864271711918     t=     3353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55489 E=    -120.864103450340     steps=  102 RMS= 0.66238E-02 Markov E=    -120.864271711918     t=     3353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55490 E=    -119.501553568016     steps=   68 RMS= 0.76471E-02 Markov E=    -120.864103450340     t=     3353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55491 E=    -120.880340816122     steps=   68 RMS= 0.64405E-02 Markov E=    -120.864103450340     t=     3353.4
guidesymopt> initial guidesym value for identity orientation=    -20.11835593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11660443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49763014     iterations=    10 aa      1.37867        -1.13753       -0.995000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18359029     iterations=     9 aa     0.564913E-01    0.836400E-01    0.358781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69704966     iterations=    23 aa    -0.896261         2.09251       -0.560843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67258177     iterations=    17 aa     0.985036         1.01986         2.87161    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11660443     iterations=    14 aa     -1.40929         2.55809        -1.49527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45273770     iterations=     7 aa    -0.841854       -0.515631        0.537994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94687461     iterations=    11 aa    -0.315797        -2.40209       -0.927403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77676779     iterations=    11 aa      1.28080         1.84368        0.267644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69704966     iterations=    12 aa    -0.152143E-01    -1.06501        -1.71885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30572746     iterations=    17 aa     0.129434         1.28818       -0.542027E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09515250     iterations=    13 aa    -0.743494        -1.35713       -0.565432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94687461     iterations=    25 aa      1.79629        -1.33999        0.168953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18359029     iterations=    16 aa    -0.416687E-01    -3.06672        0.106145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45683440     iterations=     8 aa      1.02886        -1.33008        -1.61136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94687461     iterations=    22 aa    -0.947004        0.171703         1.14425    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94687461     iterations=    22 aa      1.02534        -2.00959       -0.327185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77676779     iterations=    15 aa    -0.397621       -0.846415        0.768937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94687461     iterations=     7 aa     0.820348         1.00146        -2.64367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69675253     iterations=    16 aa     -2.47950        0.411390        0.847196    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69675253     iterations=     8 aa     0.865098         2.33726       -0.803411    
guidesymopt> BEST orientation guidesym value     -21.11660443     for aa     -2.301355803        0.1655715272       -0.7947535483     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8803408     RMS=    0.6440544281E-02
guidesymcheck> mean and sd:         0.4457177542        0.3818685834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4569766348        0.3938721415 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55492 E=    -120.860350373201     steps=   58 RMS= 0.73643E-02 Markov E=    -120.880340816122     t=     3353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55493 E=    -120.566600923323     steps=   66 RMS= 0.76269E-02 Markov E=    -120.880340816122     t=     3353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55494 E=    -119.224447982325     steps=   73 RMS= 0.78281E-02 Markov E=    -120.880340816122     t=     3353.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55495 E=    -120.880381857790     steps=   64 RMS= 0.62619E-02 Markov E=    -120.880340816122     t=     3353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55496 E=    -120.495359753451     steps=   72 RMS= 0.68388E-02 Markov E=    -120.880381857790     t=     3353.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55497 E=    -121.002512104149     steps=  139 RMS= 0.50067E-02 Markov E=    -120.880381857790     t=     3353.7
guidesymopt> initial guidesym value for identity orientation=    -20.30401090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02093097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01641072     iterations=    19 aa     -1.98142        0.988267        0.425264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01641072     iterations=    15 aa    -0.830362         2.04671       -0.388478    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03977118     iterations=    12 aa     0.389559         2.25795        0.741391    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12224635     iterations=    13 aa     -1.93004        -1.06122        0.260973E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41243551     iterations=    16 aa     0.496706        -2.38219         1.18866    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41243551     iterations=     7 aa     0.995430        0.256399       -0.764190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46534357     iterations=     9 aa     0.996060         2.66579        0.152641    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41243551     iterations=     9 aa      1.84542        -2.10469         1.52779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02093097     iterations=     9 aa    -0.466067        -2.43478       -0.957624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39780837     iterations=    14 aa     0.151594       -0.265924        0.163267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46544894     iterations=    16 aa     0.271347        0.552335         1.42127    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42645824     iterations=     8 aa      1.29465        -1.16624        -1.96050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13453118     iterations=     7 aa    -0.316836        0.249200E-01     2.07759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29433535     iterations=    10 aa      2.15260       -0.535380E-01    -1.66201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39780837     iterations=     8 aa     0.389754        0.192341E-01     2.34578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02093097     iterations=    12 aa     -1.01337       -0.274923         1.95030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02092752     iterations=    15 aa     -1.80046        0.709572E-01     1.17964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02093097     iterations=    11 aa    -0.151050        0.918584        -1.15192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01641072     iterations=    16 aa      1.12566        0.684080         2.48825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66514202     iterations=     9 aa     0.629426        -1.78123        0.635280    
guidesymopt> BEST orientation guidesym value     -21.41243551     for aa     0.4967062902        -2.382192315         1.188664896     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0025121     RMS=    0.5006748846E-02
guidesymcheck> mean and sd:         0.4109927968        0.3631305564 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      19        1.5113352930        1.5113352930       -3.3979204474
      35        1.5324501998        1.5324501998       -3.3998180592
      14        1.5360080143        1.5360080143       -3.7591604265
guidesymcheck> suggest replacing atom       14 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55498 E=     -119.3156782353 steps=   57 RMS= 0.79095E-02                               t=     3353.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55499 E=     -119.8794637497 steps=   57 RMS= 0.60510E-02                               t=     3353.8
guidesymcheck> mean and sd:         0.3593045586        0.2879738441 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.3857018420        1.5129485419       -3.4916867138
      27        1.4523702833        1.6225650115       -3.5665853474
guidesymcheck> suggest replacing atom       27 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55500 E=     -120.0951893382 steps=   59 RMS= 0.69680E-02                               t=     3353.8
guidesymcheck> suggest replacing atom       18 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55501 E=     -120.0488394598 steps=   70 RMS= 0.67163E-02                               t=     3353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55502 E=    -119.678189149100     steps=   75 RMS= 0.79378E-02 Markov E=    -121.002512104149     t=     3353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55503 E=    -120.964279451578     steps=   60 RMS= 0.72841E-02 Markov E=    -121.002512104149     t=     3353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55504 E=    -118.982946467670     steps=  131 RMS= 0.73367E-02 Markov E=    -121.002512104149     t=     3354.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55505 E=    -119.820502598061     steps=  136 RMS= 0.71780E-02 Markov E=    -121.002512104149     t=     3354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55506 E=    -119.127762863668     steps=   95 RMS= 0.71355E-02 Markov E=    -121.002512104149     t=     3354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55507 E=    -120.372222625711     steps=  113 RMS= 0.66292E-02 Markov E=    -121.002512104149     t=     3354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55508 E=    -120.825355524932     steps=  116 RMS= 0.72472E-02 Markov E=    -121.002512104149     t=     3354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55509 E=    -119.826671601149     steps=   97 RMS= 0.43892E-02 Markov E=    -121.002512104149     t=     3354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55510 E=    -121.002535929815     steps=   81 RMS= 0.46856E-02 Markov E=    -121.002512104149     t=     3354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55511 E=    -120.352257621414     steps=   97 RMS= 0.79610E-02 Markov E=    -121.002535929815     t=     3354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55512 E=    -119.245183353150     steps=  123 RMS= 0.72964E-02 Markov E=    -121.002535929815     t=     3354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55513 E=    -119.240236425315     steps=  133 RMS= 0.79313E-02 Markov E=    -121.002535929815     t=     3354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55514 E=    -121.001432584759     steps=   55 RMS= 0.74131E-02 Markov E=    -121.002535929815     t=     3354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55515 E=    -119.082075467780     steps=  100 RMS= 0.77213E-02 Markov E=    -121.001432584759     t=     3354.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55516 E=    -121.011463779752     steps=   59 RMS= 0.70336E-02 Markov E=    -121.001432584759     t=     3354.7
guidesymopt> initial guidesym value for identity orientation=    -20.24088403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11215176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50578924     iterations=    11 aa     -1.38738       -0.600121        0.724293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69229408     iterations=    12 aa      1.55143        -1.34472         1.31557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50578924     iterations=     5 aa    -0.456028        -1.87475         2.09338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30059742     iterations=     7 aa     -1.62252        0.736977E-01    0.286529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41086408     iterations=     6 aa     0.453075        -1.52923        0.774777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41086408     iterations=     7 aa      2.07876       -0.219647E-01    -1.98323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77739217     iterations=    17 aa     -1.67305         1.42040        0.139396    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11215176     iterations=    16 aa      1.92283        -1.21834        0.208409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42510069     iterations=     8 aa     -1.37215         1.27423        -1.21581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69229408     iterations=    16 aa      1.78143        0.779811E-01    -2.27156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22545037     iterations=    13 aa      2.39537        -1.38077        0.352573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06578867     iterations=    10 aa     0.634746        -1.11828         2.42145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69229408     iterations=    10 aa      1.15466        -1.57833         1.03137    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11215176     iterations=     7 aa      2.16301       -0.795921        0.428568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42510069     iterations=     8 aa     0.761157E-01    -2.31026         2.01294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50578924     iterations=     9 aa     -1.45248        0.243598       -0.206016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77739217     iterations=    12 aa     -2.36534       -0.109114        0.934094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40371204     iterations=     5 aa     0.298465         1.73683        0.263693    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17756970     iterations=    12 aa     -2.21416        0.989139        -1.15805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06578867     iterations=    14 aa     0.195069        -1.10578         1.82970    
guidesymopt> BEST orientation guidesym value     -21.17756970     for aa     -2.214158152        0.9891385032        -1.158050237     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0114638     RMS=    0.7033568759E-02
guidesymcheck> mean and sd:         0.4345887368        0.3376205291 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4277589591        0.3615222310 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      41        1.5156531008        1.9782494310       -3.1433800863
      63        1.5428602606        1.8282483222       -3.5760165683
      18        1.5608397871        1.7033527945       -3.6060240565
guidesymcheck> suggest replacing atom       18 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55517 E=     -120.1315492660 steps=   56 RMS= 0.63376E-02                               t=     3354.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55518 E=     -120.1324319127 steps=   52 RMS= 0.78590E-02                               t=     3354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55519 E=    -119.532018267108     steps=  131 RMS= 0.72973E-02 Markov E=    -121.011463779752     t=     3354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55520 E=    -119.730860772776     steps=   62 RMS= 0.55496E-02 Markov E=    -121.011463779752     t=     3354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55521 E=    -119.828741969002     steps=  106 RMS= 0.71781E-02 Markov E=    -121.011463779752     t=     3355.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55522 E=    -119.377263789221     steps=   93 RMS= 0.53675E-02 Markov E=    -121.011463779752     t=     3355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55523 E=    -120.257011876379     steps=   86 RMS= 0.64124E-02 Markov E=    -121.011463779752     t=     3355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55524 E=    -121.033816543848     steps=   73 RMS= 0.61186E-02 Markov E=    -121.011463779752     t=     3355.2
guidesymopt> initial guidesym value for identity orientation=    -20.14274502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95317605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99002634     iterations=     6 aa    -0.412848       -0.920912        0.844042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46485377     iterations=    10 aa    -0.414591        -1.78761       -0.135228    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35880466     iterations=     8 aa     -1.70168        0.252843       -0.352081    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11734387     iterations=     8 aa     0.976557        -1.05240        -2.61318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17819144     iterations=     9 aa     0.104047E-02   -0.621776E-01    -1.78765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76619103     iterations=    15 aa    -0.388769         1.00272       -0.488267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35880466     iterations=    10 aa      1.37257       -0.554569       -0.774486    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11734387     iterations=    16 aa     -1.76411        -1.21318       -0.636866E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25751948     iterations=    13 aa      1.10725         1.16657       -0.861072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10636771     iterations=     8 aa      1.29743        -2.53427        0.151476E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99002634     iterations=    12 aa      1.33925         1.71518        0.250692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81026111     iterations=     7 aa     -1.93800         1.09552        0.343140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33965345     iterations=    13 aa     -1.24525        0.915257       -0.864807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72022235     iterations=     6 aa     -2.62496       -0.287734         1.05606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99002634     iterations=    21 aa    -0.544146         2.39386         1.16480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81026111     iterations=    14 aa    -0.411287E-01     2.32574       -0.784141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99002634     iterations=    13 aa      1.58375         1.47781        0.708509E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11734387     iterations=    13 aa     0.800835        -2.38009         1.29879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27488598     iterations=    11 aa      1.38504         1.02663         1.30754    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99002634     iterations=    13 aa    -0.253895        -1.00882         1.16215    
guidesymopt> BEST orientation guidesym value     -21.11734387     for aa     0.8008349986        -2.380090375         1.298792561     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0338165     RMS=    0.6118639199E-02
guidesymcheck> mean and sd:         0.4351984784        0.3625928052 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320091958        0.3732102329 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7062135590        2.0009684512       -3.5551125596
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55525 E=    -120.269386162898     steps=   69 RMS= 0.53577E-02 Markov E=    -121.033816543848     t=     3355.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55526 E=    -120.561443717195     steps=   94 RMS= 0.73445E-02 Markov E=    -121.033816543848     t=     3355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55527 E=    -120.333080027767     steps=   83 RMS= 0.78722E-02 Markov E=    -121.033816543848     t=     3355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55528 E=    -120.965697934696     steps=   66 RMS= 0.68373E-02 Markov E=    -121.033816543848     t=     3355.4
guidesymopt> initial guidesym value for identity orientation=    -20.15600505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26198328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00119345     iterations=    12 aa     -1.27236         1.74492       -0.106835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13927575     iterations=    16 aa     -1.54596        0.952842       -0.936204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89285519     iterations=    14 aa    -0.824750       -0.530765       -0.255333    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26198328     iterations=    17 aa      1.04271       -0.857990        -2.41395    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26198328     iterations=    14 aa     -2.18111       -0.317231       -0.602166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89285519     iterations=    14 aa      1.92791         1.00821       -0.262658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89285519     iterations=    11 aa     -1.09117        0.565616        -2.14392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00325497     iterations=     9 aa      2.31322        -1.57020        0.236788    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.26198328     iterations=    12 aa     0.804269        0.595221       -0.562669E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00325497     iterations=     9 aa     0.483288        -2.73970       -0.175213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93351466     iterations=     9 aa      2.17877       -0.813362        0.620379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00119345     iterations=    18 aa    -0.109741        -1.08981        -1.49822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42852827     iterations=    12 aa     0.242147E-01    -2.19225        -2.01617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00119345     iterations=    12 aa     0.570215E-01    -1.05411        -1.22075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89285519     iterations=    10 aa      1.49375         1.56849        0.113922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00119345     iterations=     9 aa      1.15611        0.709422         2.49350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21720314     iterations=    14 aa    -0.702820E-01   -0.567797E-01    -2.57166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19039106     iterations=    10 aa      1.51332        -1.00945        0.195945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00119345     iterations=    10 aa      1.15636        0.286823         1.97245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42852827     iterations=    11 aa     -1.04891         1.23484        -1.20185    
guidesymopt> BEST orientation guidesym value     -21.26198328     for aa     -2.181110113       -0.3172314364       -0.6021663727     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9656979     RMS=    0.6837284033E-02
guidesymcheck> mean and sd:         0.4307163433        0.3826971064 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5844554530        1.5844554530       -3.5863054789
guidesymcheck> mean and sd:         0.4025961598        0.3281825188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4528712562        1.5459665095       -3.8152365947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55529 E=    -119.457407542160     steps=   71 RMS= 0.70752E-02 Markov E=    -120.965697934696     t=     3355.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55530 E=    -120.784139994522     steps=   68 RMS= 0.54977E-02 Markov E=    -120.965697934696     t=     3355.5
guidesymopt> initial guidesym value for identity orientation=    -20.20825102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32261007    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53744297     iterations=    11 aa    -0.465062        0.918239         1.91760    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53744297     iterations=     9 aa     0.935688        0.200459        -1.47953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10990485     iterations=    10 aa      1.05575        0.752616E-01    -1.07637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78944799     iterations=    11 aa     -1.11008        0.116653         1.65254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78944799     iterations=    10 aa     0.818621        -2.00896       -0.196239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78944799     iterations=    13 aa     -1.18031       -0.874831E-01     1.96722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67723765     iterations=    17 aa    -0.845822        -1.05151        -2.46649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04388375     iterations=    12 aa    -0.747695E-02    -2.40846        -1.68901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73144082     iterations=     8 aa     -1.03545        0.875438E-01    -1.51699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73144082     iterations=    13 aa     -2.00415         2.01382         1.42800    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10990485     iterations=    11 aa      1.05599       -0.798549        -2.33509    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10990485     iterations=     8 aa    -0.704846        -2.10343        0.671478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43006200     iterations=     7 aa     0.695534        -1.31995         1.30899    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10990485     iterations=    21 aa      1.88142        -2.09493         1.53846    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10990485     iterations=    10 aa     -1.81617        -1.13535       -0.120895    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67723765     iterations=    16 aa    -0.765669E-01    -1.08226        -1.41436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73144082     iterations=    16 aa    -0.703067         2.39942         1.12964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78944799     iterations=    11 aa     0.174895         1.04849        -1.32025    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10990485     iterations=    10 aa      1.19877        -2.31899         1.40545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73144082     iterations=    13 aa      2.35964       -0.625245        -1.03300    
guidesymopt> BEST orientation guidesym value     -21.10990485     for aa      1.198771831        -2.318985373         1.405449366     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7841400     RMS=    0.5497700245E-02
guidesymcheck> mean and sd:         0.4605748364        0.4023806542 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6691641024        1.6691641024       -3.6079099993
guidesymcheck> mean and sd:         0.4355296995        0.3893854748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7453313836        2.5568884030       -3.1450232945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55531 E=    -120.811029973724     steps=   98 RMS= 0.64076E-02 Markov E=    -120.784139994522     t=     3355.6
guidesymopt> initial guidesym value for identity orientation=    -20.17177835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71457358    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60139621     iterations=    25 aa    -0.217428        0.857543        -1.25804    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32530104     iterations=     8 aa      1.15133         1.40602       -0.563198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12366432     iterations=    13 aa     -1.95471         1.75140        -1.41463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66552466     iterations=     9 aa     -2.06629        -1.63401         1.37895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29568512     iterations=    10 aa     0.954509        -1.56074        -1.35311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24918569     iterations=    11 aa    -0.415424        0.455428        -3.06724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71457358     iterations=    10 aa     -1.16287       -0.355803         2.27731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29568512     iterations=    25 aa      1.53953       -0.594974       -0.392765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66552466     iterations=    27 aa      1.05177       -0.406554E-01     1.24895    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12366432     iterations=    11 aa     -1.93102         1.79854        -1.42671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55557163     iterations=     7 aa    -0.131460        -1.20052        -1.32232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28637469     iterations=    18 aa      2.83271        -1.71336        0.243385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72631723     iterations=    13 aa     -1.63115         2.18293         1.37614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24918569     iterations=     7 aa    -0.446885        0.307692        -2.62558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71457358     iterations=     9 aa     0.496881         1.01433        -1.94883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24918569     iterations=    10 aa      2.35517        -1.88919       -0.598842    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12366432     iterations=    15 aa      1.00357        -1.00285        -2.57884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71457358     iterations=     8 aa     -1.30565        -2.15194        -1.17027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35617399     iterations=     9 aa     -2.76241        0.912361        0.235516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32530104     iterations=    13 aa     -1.74309         1.27951         1.64769    
guidesymopt> BEST orientation guidesym value     -21.12366432     for aa     -1.931024184         1.798539728        -1.426712543     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8110300     RMS=    0.6407589439E-02
guidesymcheck> mean and sd:         0.4595768675        0.4089658198 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4363452494        0.3782046390 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55532 E=    -119.465655513282     steps=   99 RMS= 0.73648E-02 Markov E=    -120.811029973724     t=     3355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55533 E=    -119.866848676508     steps=  118 RMS= 0.77517E-02 Markov E=    -120.811029973724     t=     3355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55534 E=    -119.738365883714     steps=   95 RMS= 0.76887E-02 Markov E=    -120.811029973724     t=     3355.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55535 E=    -119.217499864015     steps=  146 RMS= 0.77720E-02 Markov E=    -120.811029973724     t=     3355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55536 E=    -120.131389227159     steps=   73 RMS= 0.67065E-02 Markov E=    -120.811029973724     t=     3355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55537 E=    -119.773722508112     steps=   81 RMS= 0.74865E-02 Markov E=    -120.811029973724     t=     3356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55538 E=    -120.061109315280     steps=   95 RMS= 0.66195E-02 Markov E=    -120.811029973724     t=     3356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55539 E=    -118.847047902475     steps=   97 RMS= 0.68404E-02 Markov E=    -120.811029973724     t=     3356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55540 E=    -120.551324848841     steps=   95 RMS= 0.77088E-02 Markov E=    -120.811029973724     t=     3356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55541 E=    -120.526962943844     steps=   86 RMS= 0.63833E-02 Markov E=    -120.811029973724     t=     3356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55542 E=    -120.318995133051     steps=   73 RMS= 0.56291E-02 Markov E=    -120.811029973724     t=     3356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55543 E=    -120.547699149373     steps=   70 RMS= 0.70191E-02 Markov E=    -120.811029973724     t=     3356.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55544 E=    -120.291766010955     steps=   59 RMS= 0.64700E-02 Markov E=    -120.811029973724     t=     3356.3
guidesymopt> initial guidesym value for identity orientation=    -20.23694319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75740349    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14924413     iterations=    16 aa    -0.107230         1.14641         1.80692    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14924413     iterations=    12 aa     -1.65646        -1.38512        0.333607E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14924413     iterations=    13 aa     0.467982        0.895247        0.772654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71163856     iterations=    10 aa    -0.907001       -0.363913         1.92624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43035616     iterations=    16 aa     0.836916        -1.57814        0.713993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90620912     iterations=    18 aa      1.61533         1.44494       -0.401688E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14924413     iterations=     9 aa     -1.52673        -1.53122        0.137713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71163856     iterations=    14 aa      2.15747       -0.892803        0.258262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71163856     iterations=    12 aa    -0.714731        0.408352        0.245703    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14924413     iterations=     7 aa      1.08967       -0.325884        -1.73924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71163856     iterations=    17 aa      2.38032        0.910930        0.942115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90620912     iterations=    11 aa      2.11436        0.661753       -0.522719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38243490     iterations=     9 aa     -1.48197        -1.27373       -0.962827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25310131     iterations=    11 aa     0.315622        0.210733        -2.93342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43035616     iterations=    10 aa     -2.19829       -0.391076        -1.86961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42702295     iterations=    18 aa     -2.60799       -0.998681E-01   -0.118070    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14924413     iterations=    10 aa     0.768691        0.611925        0.880414E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90620912     iterations=    11 aa      1.80636        -2.19157        -1.50070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90620912     iterations=     9 aa    -0.444684E-01    -1.06803         1.39616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86047326     iterations=    13 aa      1.09505        0.858729         2.57110    
guidesymopt> BEST orientation guidesym value     -21.14924413     for aa    -0.1072296059         1.146406876         1.806920656     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2917660     RMS=    0.6469974377E-02
guidesymcheck> mean and sd:         0.4187082769        0.3151927284 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4003564981        1.4003564981       -3.7953708160
guidesymcheck> mean and sd:         0.4527446514        0.3697839552 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55545 E=    -120.459888384682     steps=  110 RMS= 0.47618E-02 Markov E=    -120.291766010955     t=     3356.4
guidesymopt> initial guidesym value for identity orientation=    -20.02810987    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37057505    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26515810     iterations=     9 aa     -2.27645        0.559999       -0.978100    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26515810     iterations=    18 aa    -0.986787        -1.97217        0.519473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16179887     iterations=     8 aa     -1.23142         2.83284       -0.117108    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43169594     iterations=     8 aa     0.203809        -1.21009       -0.936932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91683214     iterations=     8 aa    -0.858766       -0.666118         1.43288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16179887     iterations=    15 aa     0.901985E-01    0.291489E-01    0.979573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08522691     iterations=     9 aa     -1.00799         2.71521        0.898693E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49432465     iterations=    15 aa    -0.938186       -0.215596        -1.49358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13841331     iterations=     8 aa     -1.61068        -1.44945        0.703671    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26515810     iterations=    16 aa      1.05674       -0.262329E-01    -1.23520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91683214     iterations=     8 aa     0.487098        -2.48526        -1.29070    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26515810     iterations=    14 aa    -0.138540         1.16054         1.87937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43169594     iterations=    10 aa     0.366947         2.11733        -1.09606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91683214     iterations=     8 aa    -0.619074        -1.06172         2.10721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49432465     iterations=    17 aa     0.789427         2.14065        0.198919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34193583     iterations=     7 aa    -0.761740        -2.19166        -1.01450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15047205     iterations=    10 aa      2.09117        -2.08643        -1.03192    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26515810     iterations=    16 aa     -2.02668         1.59448        -1.33760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45523282     iterations=    21 aa     -1.36317         1.63012       -0.255031E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20279364     iterations=    11 aa     0.179158        0.361172        -1.82823    
guidesymopt> BEST orientation guidesym value     -21.26515810     for aa     -2.276451321        0.5599991563       -0.9780999988     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4598884     RMS=    0.4761789969E-02
guidesymcheck> mean and sd:         0.3449103046        0.2819595325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.2059441645        1.2059441645       -3.0073717559
guidesymcheck> mean and sd:         0.3413010829        0.2752921529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55546 E=    -120.006320767611     steps=   96 RMS= 0.70117E-02 Markov E=    -120.459888384682     t=     3356.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55547 E=    -120.403553501822     steps=   71 RMS= 0.77240E-02 Markov E=    -120.459888384682     t=     3356.5
guidesymopt> initial guidesym value for identity orientation=    -20.14688575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43579615    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39267339     iterations=    10 aa      1.06759       -0.902395E-01    -1.35669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33320745     iterations=     7 aa      1.01234         1.12806        -1.19719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28661516     iterations=     8 aa     -2.30516        -2.00936        0.122616    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39267339     iterations=    19 aa     -1.97440       -0.904430       -0.264328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20468364     iterations=    10 aa      2.15975        0.432620        -1.13472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31547229     iterations=     8 aa    -0.263393        -2.01368         2.21582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14755535     iterations=    14 aa    -0.356483         1.73247        -1.42389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20963064     iterations=    16 aa     0.463397        -3.40766        0.335470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20963064     iterations=    15 aa    -0.362210E-01   -0.406326        -1.53001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54779810     iterations=     6 aa    -0.964327       -0.144529        -1.64778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53038915     iterations=    18 aa     0.285586        -1.03364       -0.781061    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39267339     iterations=     9 aa     -1.90299         1.86202        -1.40993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25165703     iterations=    13 aa      1.92429        0.472014        -1.64034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99557667     iterations=     8 aa      1.52600        -1.02156       -0.738947E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41598997     iterations=    10 aa     0.755335        -1.98481       -0.213084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54779810     iterations=    21 aa      2.20160        0.892929       -0.657286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33050910     iterations=    11 aa     0.247848         1.03126        -2.22544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96247248     iterations=     5 aa      1.69199       -0.686865E-01     2.63172    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39267339     iterations=     8 aa     -2.28566        0.450746       -0.938888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57436642     iterations=    17 aa      1.40252        0.554388         2.12134    
guidesymopt> BEST orientation guidesym value     -21.39267339     for aa     -2.285657550        0.4507457513       -0.9388875205     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4035535     RMS=    0.7723972277E-02
guidesymcheck> mean and sd:         0.3453336147        0.2865249979 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3584135189        1.3584135189       -3.0761650418
guidesymcheck> mean and sd:         0.3348046941        0.2601671700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55548 E=    -119.632637835279     steps=  166 RMS= 0.78879E-02 Markov E=    -120.403553501822     t=     3356.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55549 E=    -120.402833610322     steps=   86 RMS= 0.67685E-02 Markov E=    -120.403553501822     t=     3356.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55550 E=    -119.647356195787     steps=   90 RMS= 0.60091E-02 Markov E=    -120.402833610322     t=     3356.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55551 E=    -120.484822396552     steps=  135 RMS= 0.72346E-02 Markov E=    -120.402833610322     t=     3356.8
guidesymopt> initial guidesym value for identity orientation=    -20.20991902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56849825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69715262     iterations=    13 aa      2.17165        0.372135E-01   -0.967622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68218973     iterations=     9 aa      1.58719        -2.33150        -1.44846    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.45738558     iterations=     6 aa     0.820537        0.509058       -0.146261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38577577     iterations=    14 aa    -0.498829        -2.78877       -0.351578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63592094     iterations=     9 aa     -1.21901        -1.36651       -0.967772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61122916     iterations=    16 aa     0.504705         2.39002       -0.714848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69715262     iterations=    11 aa     -1.26930        0.149941        -1.63279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63592094     iterations=    10 aa     -1.85205        0.412910         2.19455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63517833     iterations=    11 aa    -0.156477        0.818238        -1.22008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69715262     iterations=    28 aa     0.444455E-01    -1.23328         1.41117    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62968854     iterations=    12 aa    -0.687476E-01    -1.26385        -1.23505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08679030     iterations=    12 aa    -0.402299        -1.11561       -0.497027    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45738558     iterations=    17 aa     0.863903        0.438416       -0.304017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56849825     iterations=     9 aa      2.34738       -0.193395        0.995422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69715262     iterations=    16 aa      2.12782        -1.27871        -1.51624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55221066     iterations=     9 aa      1.12917        -1.37196        -1.12205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06359779     iterations=     9 aa     0.684911       -0.402075E-01    0.502391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38577577     iterations=    11 aa    -0.485314       -0.101850         2.45943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62968854     iterations=    10 aa    -0.352786E-01    -1.25814        -1.18980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61122916     iterations=     8 aa      1.31769         2.21388       -0.979978    
guidesymopt> BEST orientation guidesym value     -21.45738558     for aa     0.8639030338        0.4384163945       -0.3040171315     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4848224     RMS=    0.7234603892E-02
guidesymcheck> mean and sd:         0.3469081631        0.3042659188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.3467083250        1.3467083250       -3.3678627423
guidesymcheck> mean and sd:         0.3447256702        0.3076274981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.2745389145        2.6212472396       -3.3678627423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55552 E=    -119.516504941719     steps=   73 RMS= 0.70624E-02 Markov E=    -120.484822396552     t=     3356.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55553 E=    -119.909392115845     steps=  115 RMS= 0.66006E-02 Markov E=    -120.484822396552     t=     3357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55554 E=    -119.521906343322     steps=  106 RMS= 0.73891E-02 Markov E=    -120.484822396552     t=     3357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55555 E=    -119.291613141799     steps=   89 RMS= 0.63338E-02 Markov E=    -120.484822396552     t=     3357.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55556 E=    -120.482727190845     steps=   59 RMS= 0.44025E-02 Markov E=    -120.484822396552     t=     3357.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55557 E=    -120.482963682536     steps=   50 RMS= 0.79537E-02 Markov E=    -120.482727190845     t=     3357.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55558 E=    -118.902831263555     steps=   77 RMS= 0.68698E-02 Markov E=    -120.482963682536     t=     3357.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55559 E=    -119.894874298132     steps=   89 RMS= 0.78211E-02 Markov E=    -120.482963682536     t=     3357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55560 E=    -120.483622079430     steps=   67 RMS= 0.38154E-02 Markov E=    -120.482963682536     t=     3357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55561 E=    -120.482846516023     steps=   54 RMS= 0.55890E-02 Markov E=    -120.483622079430     t=     3357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55562 E=    -120.252710650809     steps=   98 RMS= 0.59960E-02 Markov E=    -120.482846516023     t=     3357.4
guidesymopt> initial guidesym value for identity orientation=    -20.13925632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76474326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13162094     iterations=    11 aa      1.09760        -1.99151        -1.72580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54898074     iterations=    16 aa     -2.67829        -1.02784        -1.56542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46752348     iterations=    10 aa     -2.46649         1.53654        0.166858    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55837043     iterations=    17 aa    -0.987100        -1.21722        -2.18901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16130314     iterations=    12 aa    -0.291811       -0.332390         2.54117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44421743     iterations=    12 aa      1.15878         1.62932         1.78761    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41786871     iterations=    14 aa     0.940710        0.343357       -0.539744    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41786871     iterations=    14 aa    -0.263937        -2.29178        0.901235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44421743     iterations=    13 aa     -1.53117        0.292332E-01    0.417936    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50190851     iterations=    14 aa     -2.34381       -0.115385E-01    -2.02150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22961754     iterations=    11 aa     -1.55352         1.33673         1.56017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55837043     iterations=     7 aa    -0.600087        -1.29648        -1.79688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25922024     iterations=     8 aa      1.79303         2.00842       -0.150203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50190851     iterations=    10 aa      1.39411        -1.27874         1.23636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22961754     iterations=    12 aa     0.503282        -1.39154         1.00400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35688485     iterations=     9 aa    -0.331453        0.522811       -0.730244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54898074     iterations=    19 aa     -1.05202        0.333620         1.38982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55837043     iterations=    16 aa      3.01110        0.570509        -1.92156    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41786871     iterations=    21 aa     -1.05147        -1.92695        0.489383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54898074     iterations=    20 aa     0.174454        -2.16813       -0.485534    
guidesymopt> BEST orientation guidesym value     -21.41786871     for aa    -0.2639371884        -2.291784240        0.9012346427     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2527107     RMS=    0.5996020144E-02
guidesymcheck> mean and sd:         0.3479277353        0.3280806265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6195157738        1.6195157738       -3.5302067637
guidesymcheck> mean and sd:         0.3564994428        0.3088317100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55563 E=    -120.302132847954     steps=  137 RMS= 0.45002E-02 Markov E=    -120.252710650809     t=     3357.5
guidesymopt> initial guidesym value for identity orientation=    -20.30953600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97349065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36335198     iterations=    12 aa    -0.146841        -1.25893        -2.23490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61463973     iterations=    14 aa    -0.379727        0.962088       -0.455302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56451897     iterations=     6 aa      1.72537         1.42514       -0.392157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36335198     iterations=    10 aa     -1.95856        -1.43883         1.14894    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07087957     iterations=    13 aa     -2.15497       -0.453039       -0.499469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61463973     iterations=    13 aa      1.96680         2.17393         1.61220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23552616     iterations=    12 aa      1.20042        0.578817E-01    0.984098E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17637331     iterations=    10 aa     -1.77619         1.29734         1.00754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42638343     iterations=     5 aa    -0.863913       -0.988921       -0.769228    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07087957     iterations=    23 aa      2.47348        -1.78131         1.55812    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07087957     iterations=    11 aa     -2.21439        0.997280        -1.13924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97349065     iterations=    16 aa    -0.717205         2.54918         1.34563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40796609     iterations=    18 aa    -0.933407        -2.50652        0.647276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42638343     iterations=    15 aa    -0.493933        -1.17829       -0.219419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63113511     iterations=    11 aa     -1.24098         1.02273         1.42870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97349065     iterations=    12 aa     0.603765        -1.28988         2.75303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61463973     iterations=    14 aa      2.20628         1.64222         1.54616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07087957     iterations=     7 aa     -2.11492       -0.573461       -0.435048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29066119     iterations=    13 aa      2.02871        -1.37549       -0.113685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97349065     iterations=    13 aa      1.15655        -2.57526        -1.45887    
guidesymopt> BEST orientation guidesym value     -21.07087957     for aa      2.473484068        -1.781313666         1.558124338     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3021328     RMS=    0.4500160325E-02
guidesymcheck> mean and sd:         0.4339558465        0.3796119611 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4398836513        0.3858070882 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55564 E=    -118.897252107763     steps=   95 RMS= 0.62672E-02 Markov E=    -120.302132847954     t=     3357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55565 E=    -120.300934063197     steps=   86 RMS= 0.68002E-02 Markov E=    -120.302132847954     t=     3357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55566 E=    -119.794906919420     steps=   99 RMS= 0.47916E-02 Markov E=    -120.300934063197     t=     3357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55567 E=    -119.806970359018     steps=  129 RMS= 0.69352E-02 Markov E=    -120.300934063197     t=     3357.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55568 E=    -120.349824760248     steps=  106 RMS= 0.64929E-02 Markov E=    -120.300934063197     t=     3357.8
guidesymopt> initial guidesym value for identity orientation=    -20.10882128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27725891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60552567     iterations=     9 aa    -0.185250        -1.03357        -1.84108    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50772479     iterations=    18 aa     -1.29714        0.801572       -0.418652    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60552567     iterations=    20 aa     0.519396       -0.734531       -0.381684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22928753     iterations=     9 aa     0.273790         2.04727        -1.64258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60552567     iterations=    31 aa     -1.69018        -2.41436         1.39841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18965062     iterations=    10 aa    -0.787921         1.98452        0.200037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42617440     iterations=    18 aa      2.43313       -0.754854        -1.11444    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73578210     iterations=    15 aa     -1.62411        -1.45554        0.105776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35685682     iterations=    15 aa    -0.665525        0.581443        0.747630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17822668     iterations=    12 aa     -3.05527         1.54267       -0.145996    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31130513     iterations=     9 aa      2.12637        0.734670        0.121438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32852634     iterations=    22 aa     -1.40872       -0.365109         2.17449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17654569     iterations=     6 aa      1.71105        0.648592       -0.197791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40404794     iterations=     7 aa     0.350249         1.06852        -1.27881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50772479     iterations=    13 aa      1.43575         1.17848         1.45155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13892498     iterations=    10 aa     -2.12822         1.43631       -0.275677    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73578210     iterations=     8 aa     -1.01661         1.14535         2.92077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25577607     iterations=     8 aa    -0.839644         2.48084        0.525001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54379454     iterations=     7 aa    -0.960448        0.763724E-01    -1.15649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13381477     iterations=    11 aa     0.928306        -1.74680        0.510656    
guidesymopt> BEST orientation guidesym value     -20.73578210     for aa     -1.624112228        -1.455536184        0.1057759573     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3498248     RMS=    0.6492941212E-02
guidesymcheck> mean and sd:         0.4632902520        0.3512955881 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4710814695        0.3724214641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7932720850        3.0492163862       -3.6646155598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55569 E=    -119.798945625079     steps=  106 RMS= 0.70282E-02 Markov E=    -120.349824760248     t=     3357.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55570 E=    -120.088357644899     steps=   85 RMS= 0.69832E-02 Markov E=    -120.349824760248     t=     3358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55571 E=    -119.623776813022     steps=   88 RMS= 0.56592E-02 Markov E=    -120.349824760248     t=     3358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55572 E=    -120.334562203596     steps=   88 RMS= 0.77385E-02 Markov E=    -120.349824760248     t=     3358.1
guidesymopt> initial guidesym value for identity orientation=    -19.81861001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66659696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23281308     iterations=    12 aa     0.635588       -0.414749E-01    0.736838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74531037     iterations=    11 aa     0.481202        0.996001       -0.445416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81713867     iterations=     8 aa     0.388947        0.158998        -1.30172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99823224     iterations=     8 aa     0.190762       -0.647247         1.15127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81713867     iterations=    15 aa     -2.77794         1.24377       -0.599086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02806837     iterations=    15 aa     -2.71267        -1.70615        -1.27043    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66659696     iterations=     8 aa    -0.273321         2.36040       -0.709450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62025413     iterations=    12 aa     0.835361        0.473932E-01     1.59658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17266715     iterations=    13 aa     0.408055        0.152261         2.68430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04501375     iterations=    10 aa      1.83002         1.16191        -1.31251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22111852     iterations=     9 aa     -2.18225        0.107186         1.09997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21605713     iterations=    22 aa     0.538562E-01    -1.42300        0.877518E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08112427     iterations=    10 aa     -1.39530        0.601310        -1.64645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21605713     iterations=    15 aa      1.51157         1.16669        -1.28818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18398581     iterations=    11 aa     0.839108        -1.22628       -0.873276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62025413     iterations=    12 aa     0.266501       -0.720021       -0.821597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21956465     iterations=    13 aa      1.44514        0.661948        -2.62795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05824371     iterations=    18 aa      1.11916         1.03969        -1.22102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98070988     iterations=    11 aa    -0.564297E-01    -1.95815       -0.178354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41672606     iterations=    11 aa     0.403718E-01    -2.39839        0.988431    
guidesymopt> BEST orientation guidesym value     -20.66659696     for aa    -0.2733209250         2.360399398       -0.7094499064     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3345622     RMS=    0.7738536129E-02
guidesymcheck> mean and sd:         0.4844481520        0.3649096390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.9513434315        1.9513434315       -3.6773659129
guidesymcheck> mean and sd:         0.4919120665        0.3646694461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6673015416        2.1466475378       -3.5068229607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55573 E=    -119.254216178747     steps=   74 RMS= 0.64348E-02 Markov E=    -120.334562203596     t=     3358.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55574 E=    -119.089122521493     steps=  151 RMS= 0.77047E-02 Markov E=    -120.334562203596     t=     3358.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55575 E=    -119.886702573142     steps=   78 RMS= 0.49787E-02 Markov E=    -120.334562203596     t=     3358.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55576 E=    -120.435246455046     steps=  104 RMS= 0.68910E-02 Markov E=    -120.334562203596     t=     3358.4
guidesymopt> initial guidesym value for identity orientation=    -20.02132218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70636274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70636274     iterations=    18 aa    -0.377790       -0.964717        0.770358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12381546     iterations=    19 aa     -2.30031        0.612862         1.74124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08837201     iterations=     7 aa      2.12441        -1.27575       -0.787153E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22488248     iterations=    13 aa     0.220567       -0.528937         2.30761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49144343     iterations=    11 aa     0.373726E-01     1.50580       -0.248283E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35541976     iterations=    15 aa      2.14570       -0.501908        0.758436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18928717     iterations=    10 aa    -0.863458        -1.79811         2.11255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20768397     iterations=     7 aa      3.26019       -0.710433E-02   -0.106631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42019825     iterations=     9 aa     -1.15397       -0.453020         1.87833    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79349002     iterations=    11 aa     -1.68846         1.53922        0.567971E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36480182     iterations=    23 aa     0.705675        -1.95616        -2.18362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21086594     iterations=    12 aa      1.53983        0.601242         2.30743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42019825     iterations=    12 aa      1.76488        -1.14452        0.122317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18928717     iterations=     9 aa     -1.30046        0.774421       -0.403635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35541976     iterations=    10 aa     0.332263         1.15594        -1.74404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47168014     iterations=     9 aa     -1.95371        0.986070        -1.62174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72384026     iterations=    11 aa     -2.43628        0.491755       -0.895654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22488248     iterations=     8 aa     -1.22375         2.65030        0.628115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22488248     iterations=     6 aa    -0.494177       -0.224394E-01    -1.45697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72017259     iterations=    16 aa     -1.83851         1.98864         1.33535    
guidesymopt> BEST orientation guidesym value     -20.79349002     for aa     -1.688455789         1.539217108        0.5679714495E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4352465     RMS=    0.6891020605E-02
guidesymcheck> mean and sd:         0.4516682475        0.3427122633 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6260486277        1.6260486277       -3.7151964845
guidesymcheck> mean and sd:         0.4420899013        0.3585542751 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.5348824145        2.5626120268       -3.5433488327
      35        1.9187641517        2.2190323113       -3.7982379835
guidesymcheck> suggest replacing atom       35 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55577 E=     -119.5512383915 steps=  115 RMS= 0.59637E-02                               t=     3358.5
guidesymcheck> suggest replacing atom       21 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55578 E=     -119.4342262937 steps=   41 RMS= 0.73409E-02                               t=     3358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55579 E=    -119.603169813747     steps=   76 RMS= 0.78224E-02 Markov E=    -120.435246455046     t=     3358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55580 E=    -119.607938951792     steps=  112 RMS= 0.68313E-02 Markov E=    -120.435246455046     t=     3358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55581 E=    -120.223565401927     steps=  129 RMS= 0.78080E-02 Markov E=    -120.435246455046     t=     3358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55582 E=    -119.169975880130     steps=  123 RMS= 0.73646E-02 Markov E=    -120.435246455046     t=     3358.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55583 E=    -119.925395523641     steps=  162 RMS= 0.58945E-02 Markov E=    -120.435246455046     t=     3358.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55584 E=    -119.830213225269     steps=  127 RMS= 0.78466E-02 Markov E=    -120.435246455046     t=     3358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55585 E=    -119.583839846223     steps=   92 RMS= 0.66080E-02 Markov E=    -120.435246455046     t=     3358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55586 E=    -119.780687511086     steps=   87 RMS= 0.58275E-02 Markov E=    -120.435246455046     t=     3359.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55587 E=    -119.330622516119     steps=   88 RMS= 0.61000E-02 Markov E=    -120.435246455046     t=     3359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55588 E=    -119.559451913137     steps=  100 RMS= 0.76690E-02 Markov E=    -120.435246455046     t=     3359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55589 E=    -118.969068232588     steps=  100 RMS= 0.60325E-02 Markov E=    -120.435246455046     t=     3359.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55590 E=    -120.329622298529     steps=  116 RMS= 0.62545E-02 Markov E=    -120.435246455046     t=     3359.2
guidesymopt> initial guidesym value for identity orientation=    -20.03434198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63236094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38652781     iterations=    12 aa      1.38368        0.306798        0.257398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11136728     iterations=    10 aa     0.151412         1.93736        0.563506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51378831     iterations=    12 aa     0.625796         1.38473       -0.626128    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02499578     iterations=    10 aa     -1.83459         1.34195        0.188141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52282519     iterations=    12 aa      2.15326         1.61620       -0.986907E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38652781     iterations=     8 aa    -0.656042         2.07702        -1.80313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38652781     iterations=    12 aa      1.38306        0.310320        0.261565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18014818     iterations=    11 aa      2.52362        -1.00211       -0.681862E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66250297     iterations=     8 aa    -0.600609        0.836767       -0.428047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63236094     iterations=    14 aa     -1.04310         1.46035         2.35482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33331818     iterations=    13 aa      1.48024        0.134419       -0.142643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51378831     iterations=     9 aa      1.77453        0.538614        -1.90648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33748836     iterations=    10 aa     -1.70253        0.708970        -2.01419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61004895     iterations=     9 aa     0.178970        0.962060         1.34542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18014818     iterations=    11 aa     0.993914E-01    0.620063        -2.87178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52282519     iterations=    10 aa    -0.516114        0.450320        -2.96634    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02499578     iterations=     9 aa    -0.494173        -1.00352        -2.24353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66250297     iterations=     9 aa    -0.473576        0.931865       -0.704811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63236094     iterations=     9 aa     0.456087        -2.06841         1.39442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63236094     iterations=    21 aa    -0.763162         1.49800         2.14417    
guidesymopt> BEST orientation guidesym value     -21.02499578     for aa     -1.834590797         1.341948569        0.1881412383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3296223     RMS=    0.6254483267E-02
guidesymcheck> mean and sd:         0.4532749814        0.3718146569 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4180180147        0.3435799804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6667210352        2.4901542757       -3.2496690997
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55591 E=    -119.481153875874     steps=  112 RMS= 0.76288E-02 Markov E=    -120.329622298529     t=     3359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55592 E=    -120.058095363507     steps=  180 RMS= 0.49922E-02 Markov E=    -120.329622298529     t=     3359.4
guidesymopt> initial guidesym value for identity orientation=    -20.37782911    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66607751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30346176     iterations=     6 aa    -0.676605E-01    -1.42733        -1.44769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29901994     iterations=     9 aa     0.260812       -0.406046        -2.03513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22757694     iterations=    23 aa    -0.807937         1.51938        0.982603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49807423     iterations=    11 aa      1.23975        0.546249         2.42592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14472934     iterations=    11 aa     0.268624         1.07486       -0.853777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38490843     iterations=    10 aa     0.927035E-01    0.503747         1.74601    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66607751     iterations=    10 aa      2.92551        -1.43965        0.732813E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53170930     iterations=    17 aa     -2.14424        0.932563        0.544733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52164803     iterations=    13 aa    -0.624584       -0.744682E-01   -0.794625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02552020     iterations=    10 aa      1.13237         1.70945       -0.548586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22757694     iterations=    12 aa     -1.57434         1.10993         1.63719    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28725202     iterations=     7 aa    -0.154427        -1.75244        0.520840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33883129     iterations=     8 aa     0.331993        -2.38849       -0.417673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53078003     iterations=    19 aa    -0.374842E-01   -0.944395        -1.41452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28130794     iterations=    10 aa     0.573775         2.63733        -1.67757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31676240     iterations=    14 aa     0.677803        -1.42591         1.53988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22975734     iterations=    23 aa      1.42369        -1.02530        0.313889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20844978     iterations=    12 aa     -1.93861        0.376109        -1.58649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06767146     iterations=    12 aa     -1.21375        -1.03293         1.11413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54553922     iterations=    15 aa      1.32418         1.95703        0.362771    
guidesymopt> BEST orientation guidesym value     -20.66607751     for aa     0.1273111227       -0.1253405048E-01    0.1291260765E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0580954     RMS=    0.4992172376E-02
guidesymcheck> mean and sd:         0.5028763393        0.3960209640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9305819776        1.9305819776       -3.3747802060
guidesymcheck> mean and sd:         0.4870339709        0.3618794526 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55593 E=    -119.181042219365     steps=  110 RMS= 0.62997E-02 Markov E=    -120.058095363507     t=     3359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55594 E=    -119.790783437665     steps=  138 RMS= 0.69245E-02 Markov E=    -120.058095363507     t=     3359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55595 E=    -119.483068666215     steps=  175 RMS= 0.68145E-02 Markov E=    -120.058095363507     t=     3359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55596 E=    -119.453334277201     steps=   70 RMS= 0.65703E-02 Markov E=    -120.058095363507     t=     3359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55597 E=    -119.002581046189     steps=  157 RMS= 0.74835E-02 Markov E=    -120.058095363507     t=     3359.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55598 E=    -119.331038052450     steps=  170 RMS= 0.76625E-02 Markov E=    -120.058095363507     t=     3359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55599 E=    -120.220630778862     steps=   92 RMS= 0.54210E-02 Markov E=    -120.058095363507     t=     3360.0
guidesymopt> initial guidesym value for identity orientation=    -20.44978545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52295986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41795381     iterations=    13 aa     0.415755        -1.49272         1.20239    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63643997     iterations=    21 aa    -0.315782         1.16464         2.30186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18855966     iterations=    10 aa    -0.534620       -0.678467       -0.882565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61404152     iterations=     8 aa    -0.917257         1.26731        -1.06568    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77579333     iterations=    10 aa     0.473539        -1.01847         2.43885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48158856     iterations=    12 aa    -0.665212E-01     1.32757        -1.07446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38963579     iterations=    24 aa    -0.681224         2.17331        -1.27360    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82441294     iterations=    10 aa     0.921097         2.41199        -1.14084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38963579     iterations=    10 aa     0.868190       -0.818511       -0.974532    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77579333     iterations=    29 aa      1.90699        -2.09039        -1.26063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38963579     iterations=    15 aa     -1.98664       -0.508449        0.578402    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82441294     iterations=    16 aa     -1.59739         1.59043       -0.425888E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49051440     iterations=    18 aa      2.05045       -0.177864         2.22530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63643997     iterations=    20 aa     0.115292        -2.46675         1.07034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77579333     iterations=    10 aa    -0.471831         2.51522         1.00192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47393180     iterations=    10 aa    -0.843101        -2.67413       -0.854495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19519055     iterations=     8 aa     0.545583       -0.976563         1.19217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19519055     iterations=     7 aa    -0.977767         1.95352        0.726357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49051440     iterations=     9 aa     -1.47553       -0.893272        -1.58875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32319545     iterations=     6 aa    -0.681913         1.75886        -1.80600    
guidesymopt> BEST orientation guidesym value     -20.82441294     for aa     -1.597393841         1.590430519       -0.4258878743E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2206308     RMS=    0.5420954841E-02
guidesymcheck> mean and sd:         0.4776651258        0.3450185145 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6843142854        1.6843142854       -3.0562528910
guidesymcheck> mean and sd:         0.4715644443        0.3584676050 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6331390286        2.0392269542       -3.1693751761
      35        1.7440640189        1.9864875867       -3.6924424230
guidesymcheck> suggest replacing atom       35 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55600 E=     -119.1213414760 steps=   65 RMS= 0.54463E-02                               t=     3360.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55601 E=     -119.6122179580 steps=   59 RMS= 0.78701E-02                               t=     3360.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55602 E=    -119.794777225821     steps=  160 RMS= 0.68752E-02 Markov E=    -120.220630778862     t=     3360.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55603 E=    -118.969344848046     steps=  101 RMS= 0.72412E-02 Markov E=    -120.220630778862     t=     3360.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55604 E=    -119.978922499697     steps=   76 RMS= 0.62791E-02 Markov E=    -120.220630778862     t=     3360.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55605 E=    -118.762367477399     steps=   88 RMS= 0.69391E-02 Markov E=    -120.220630778862     t=     3360.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55606 E=    -119.229790130675     steps=   71 RMS= 0.73844E-02 Markov E=    -120.220630778862     t=     3360.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55607 E=    -120.413145490711     steps=   83 RMS= 0.77632E-02 Markov E=    -120.220630778862     t=     3360.4
guidesymopt> initial guidesym value for identity orientation=    -20.20148134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36013544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58244366     iterations=    13 aa    -0.765606       -0.453853       -0.253780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12789079     iterations=    10 aa     0.836177         1.14792       -0.449325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21742373     iterations=     7 aa      1.76166       -0.660922         1.83574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56083621     iterations=    12 aa     0.504651        0.701285        0.372035    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58244366     iterations=    16 aa    -0.285445       -0.893608         1.09892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06951083     iterations=    10 aa     0.456522         2.00101       -0.439495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43408150     iterations=    13 aa     0.495574         1.27054        0.873243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35341006     iterations=    11 aa     -2.99515       -0.462494        0.113851    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58244366     iterations=    21 aa    -0.986460        0.392022        -1.93639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41874123     iterations=     6 aa      1.67696        0.452361        0.833446    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89135179     iterations=    23 aa     -1.47941         1.69630       -0.989717E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16853312     iterations=     8 aa     -1.19437         2.58198       -0.931899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45055511     iterations=    12 aa      1.41745        -1.59817        0.553274E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35341006     iterations=     8 aa     0.423927E-01   -0.142540        -1.66005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42344703     iterations=    11 aa     0.366332        0.843650E-01     2.09306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40099563     iterations=    11 aa     0.165859        -3.29994       -0.966923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36389022     iterations=    15 aa      2.76376       -0.965274       -0.699049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06951083     iterations=     8 aa    -0.698714         1.91218        0.283978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45055511     iterations=    17 aa     -2.81899        -1.12129        -1.59456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58244366     iterations=    12 aa    -0.571637       -0.686527        0.383330    
guidesymopt> BEST orientation guidesym value     -20.89135179     for aa     -1.479406946         1.696296847       -0.9897165444E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4131455     RMS=    0.7763190618E-02
guidesymcheck> mean and sd:         0.4479966207        0.3230968776 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4631781832        0.3751239296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6699836462        2.4311296368       -3.1874249120
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55608 E=    -119.111728703138     steps=   93 RMS= 0.62223E-02 Markov E=    -120.413145490711     t=     3360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55609 E=    -120.017884702185     steps=  118 RMS= 0.74802E-02 Markov E=    -120.413145490711     t=     3360.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55610 E=    -120.086030671361     steps=   96 RMS= 0.79789E-02 Markov E=    -120.413145490711     t=     3360.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55611 E=    -120.156836635671     steps=   57 RMS= 0.73137E-02 Markov E=    -120.413145490711     t=     3360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55612 E=    -119.366971541946     steps=   94 RMS= 0.55118E-02 Markov E=    -120.413145490711     t=     3360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55613 E=    -120.664039090603     steps=   86 RMS= 0.67445E-02 Markov E=    -120.413145490711     t=     3360.8
guidesymopt> initial guidesym value for identity orientation=    -20.24280419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99814199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10603455     iterations=     7 aa     -2.01860       -0.903600E-01    -1.61460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78536489     iterations=    19 aa     0.368437        0.806666        0.676174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41067616     iterations=    13 aa    -0.257351       -0.608835         1.18912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70998778     iterations=    21 aa      2.26404        0.261127E-01   -0.610304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70998778     iterations=    10 aa    -0.387800E-02    -1.11286         1.82967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68676456     iterations=    25 aa      2.39478        0.255415E-01    0.954330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68676456     iterations=    23 aa      1.01015        -1.97009       -0.223079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21099913     iterations=     7 aa      1.52888       -0.511348       -0.486979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70998778     iterations=    14 aa     -3.33070         1.02950         1.35988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70998778     iterations=    11 aa      1.96313        0.985842       -0.112448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28986884     iterations=    11 aa     -2.32449         2.04476       -0.749027E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23212378     iterations=     8 aa     -1.21269        -1.48168        -1.18294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78536489     iterations=    18 aa     -2.42927        0.707516        -1.02627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25969071     iterations=     7 aa      1.15268         2.40325        0.723976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46002403     iterations=     6 aa     -1.30716         1.68416         1.72248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39439865     iterations=     9 aa     -2.73758        0.705390        0.274764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70998778     iterations=    20 aa      1.36332         1.75369        0.384453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70998778     iterations=    22 aa     0.483026         2.29042        0.858365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31500240     iterations=    11 aa      1.70094        0.418215E-01    0.444746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68676456     iterations=    12 aa     0.727584        -2.10932       -0.378703    
guidesymopt> BEST orientation guidesym value     -20.99814199     for aa     0.4964432203       -0.7473886871       -0.4206931690     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6640391     RMS=    0.6744473601E-02
guidesymcheck> mean and sd:         0.4387225623        0.3704462764 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.6558332492        1.6558332492       -2.4548018999
      35        1.6646609534        1.6646609534       -3.7102182443
guidesymcheck> suggest replacing atom       35 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55614 E=     -119.8554005342 steps=  127 RMS= 0.60508E-02                               t=     3360.9
guidesymcheck> suggest replacing atom       14 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55615 E=     -120.4018707172 steps=   40 RMS= 0.61749E-02                               t=     3360.9
guidesymcheck> mean and sd:         0.4206080635        0.3155408989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55616 E=    -119.743146187171     steps=  121 RMS= 0.68719E-02 Markov E=    -120.664039090603     t=     3361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55617 E=    -120.599510585165     steps=   77 RMS= 0.64514E-02 Markov E=    -120.664039090603     t=     3361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55618 E=    -120.570733357723     steps=   85 RMS= 0.79539E-02 Markov E=    -120.664039090603     t=     3361.1
guidesymopt> initial guidesym value for identity orientation=    -20.24601666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15500368    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28551447     iterations=    10 aa     -2.77904         1.47023        0.689272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16508627     iterations=     9 aa    -0.763208       -0.897840         1.59043    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15500368     iterations=    12 aa     0.299165       -0.849633       -0.887144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85489048     iterations=    15 aa      1.00423       -0.636897        -2.37204    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15500368     iterations=    16 aa     -1.03626       -0.926898        -2.98521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85489048     iterations=    14 aa      1.00893       -0.153073        -1.63463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42272450     iterations=    15 aa    -0.689740E-01    -1.56082         1.63396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28861289     iterations=    15 aa     0.138242       -0.367157       -0.728644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47410786     iterations=    13 aa     -1.72680        -1.66675        -1.77369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47410786     iterations=    22 aa    -0.769470E-01     1.34429       -0.987793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29566934     iterations=    12 aa     0.828071E-01   -0.479942E-01    -2.49320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36435365     iterations=     8 aa    -0.415908        -1.78892       -0.581722    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15500368     iterations=    15 aa     -2.34702        -1.13403         1.13085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85489048     iterations=    31 aa     0.311084        -2.07310        -3.61907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85489048     iterations=    11 aa    -0.352863         1.06309         2.12401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85489048     iterations=    17 aa     0.927213        0.175107        -1.01668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16508627     iterations=    10 aa      1.94129        0.922425        0.550562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87182741     iterations=    14 aa    -0.336270        -2.30388       -0.839662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21605203     iterations=     9 aa    -0.184374        -1.83578        0.550472E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21410996     iterations=    12 aa     0.330937         2.97372        0.377048E-01
guidesymopt> BEST orientation guidesym value     -21.15500368     for aa     -2.347017683        -1.134030236         1.130853292     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5707334     RMS=    0.7953881712E-02
guidesymcheck> mean and sd:         0.4198980175        0.3355269948 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205222424        0.3537806651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7580086740        3.1044916341       -2.4538203957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55619 E=    -120.369186486431     steps=   80 RMS= 0.51009E-02 Markov E=    -120.570733357723     t=     3361.1
guidesymopt> initial guidesym value for identity orientation=    -20.23972490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97651966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31653222     iterations=    19 aa    -0.859747E-01    0.101749         2.97400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88306750     iterations=    13 aa     -2.20721         1.31187        -1.26501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31653222     iterations=     9 aa      3.07715        0.947796        0.670291E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29636735     iterations=    14 aa     -2.29055        -1.35375         1.19477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31653222     iterations=    16 aa     0.121281E-01    0.952732E-01     1.31951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38377298     iterations=     5 aa    -0.933034        -1.31742       -0.904193    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29636735     iterations=    17 aa    -0.258563        -1.01212        -1.94862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03597222     iterations=    10 aa      1.36033        -1.68189        0.469681E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97651966     iterations=    15 aa    -0.883676       -0.323956       -0.348602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20036856     iterations=     7 aa      1.87555       -0.861414E-01     2.00929    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29636735     iterations=     9 aa    -0.762075E-01   -0.985050        -1.63486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19633761     iterations=     9 aa      2.66322        -1.31341       -0.637496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35631122     iterations=    24 aa    -0.981289        -1.64151        -1.00710    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29636735     iterations=    16 aa     0.225281       -0.887425        -1.03449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88306750     iterations=    25 aa     -2.33956        0.401080       -0.958546    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29636735     iterations=    16 aa     -2.43132       -0.526516        0.963135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13474751     iterations=    10 aa     0.668884E-01    -2.47174         1.61599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97651966     iterations=    10 aa    -0.677230       -0.657389        0.427226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88306750     iterations=     9 aa     0.917768        0.332259       -0.699067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03597222     iterations=    12 aa      1.93051        -1.06423        0.486964    
guidesymopt> BEST orientation guidesym value     -21.29636735     for aa     -2.431323708       -0.5265164982        0.9631348141     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3691865     RMS=    0.5100910833E-02
guidesymcheck> mean and sd:         0.4205747996        0.3522854214 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5745349337        1.5745349337       -2.4619955607
guidesymcheck> mean and sd:         0.4072311191        0.3406698070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4894576602        3.0639925938       -2.4619955607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55620 E=    -120.055714164141     steps=   93 RMS= 0.49892E-02 Markov E=    -120.369186486431     t=     3361.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55621 E=    -119.804549369403     steps=   67 RMS= 0.77603E-02 Markov E=    -120.369186486431     t=     3361.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55622 E=    -120.475354616121     steps=  118 RMS= 0.71155E-02 Markov E=    -120.369186486431     t=     3361.3
guidesymopt> initial guidesym value for identity orientation=    -20.13165915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22895517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39727320     iterations=    14 aa     -1.79816       -0.599271         1.03384    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08450197     iterations=    13 aa    -0.450801        0.603222E-01     2.79374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93725243     iterations=    18 aa      2.24851         1.61391         1.47941    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19220177     iterations=     8 aa     0.946567        0.348305        -2.12605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76801086     iterations=    12 aa     0.542564        -1.18500         2.60856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06125285     iterations=    10 aa    -0.232877        0.389745E-01    -2.82457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31446339     iterations=    13 aa     0.180817        -1.69334       -0.520917E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22895517     iterations=    26 aa     0.133687       -0.926776        -1.23744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13715923     iterations=    14 aa     0.482719       -0.451580E-01   -0.918737    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22895517     iterations=    23 aa     0.958630         2.40756        -1.12003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06112834     iterations=     7 aa     0.824849         1.25079        0.954303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19220177     iterations=    10 aa    -0.335820        -2.30443       -0.659958E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46399773     iterations=     8 aa     0.869500         1.02765        0.197435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46399773     iterations=    10 aa     0.325901        -2.00461         1.34130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75883465     iterations=     7 aa     -1.97262       -0.845113       -0.456404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99792913     iterations=    11 aa     -2.43011        0.819421         1.56211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38652052     iterations=     8 aa     -1.56431         1.61862         1.84082    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22895517     iterations=    17 aa     0.492699         2.44923       -0.983823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39727320     iterations=     9 aa     -1.69345        -1.05509         1.34199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93725243     iterations=    15 aa     -1.20137       -0.856646         2.76040    
guidesymopt> BEST orientation guidesym value     -21.22895517     for aa     0.8371626645       -0.3171785775        0.7502115531     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4753546     RMS=    0.7115522469E-02
guidesymcheck> mean and sd:         0.4309914203        0.3623815265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6042809998        1.6042809998       -2.5142725308
guidesymcheck> mean and sd:         0.4213394650        0.3404613849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5291198135        3.1334008133       -2.5142725308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55623 E=    -119.790358705676     steps=  129 RMS= 0.66087E-02 Markov E=    -120.475354616121     t=     3361.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55624 E=    -120.227181614237     steps=   77 RMS= 0.74164E-02 Markov E=    -120.475354616121     t=     3361.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55625 E=    -120.221081611079     steps=   89 RMS= 0.74590E-02 Markov E=    -120.475354616121     t=     3361.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55626 E=    -120.230476340644     steps=   46 RMS= 0.74803E-02 Markov E=    -120.475354616121     t=     3361.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55627 E=    -120.475816629142     steps=  221 RMS= 0.61275E-02 Markov E=    -120.475354616121     t=     3361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55628 E=    -120.474278241844     steps=   56 RMS= 0.74371E-02 Markov E=    -120.475816629142     t=     3361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55629 E=    -120.331317550556     steps=   53 RMS= 0.58048E-02 Markov E=    -120.474278241844     t=     3361.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55630 E=    -119.448479505432     steps=   88 RMS= 0.51418E-02 Markov E=    -120.474278241844     t=     3361.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55631 E=    -119.767046315733     steps=  234 RMS= 0.66324E-02 Markov E=    -120.474278241844     t=     3361.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55632 E=    -118.920190248648     steps=  127 RMS= 0.67788E-02 Markov E=    -120.474278241844     t=     3362.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55633 E=    -120.481579431978     steps=   99 RMS= 0.68688E-02 Markov E=    -120.474278241844     t=     3362.1
guidesymopt> initial guidesym value for identity orientation=    -19.97525549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82211123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07860554     iterations=     9 aa    -0.429785         1.37678        -1.70821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38652879     iterations=    11 aa    -0.140021         1.20563         1.72647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09849707     iterations=     9 aa     -1.60850         1.94811       -0.543074    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89229537     iterations=    10 aa     -2.16285        0.639704        0.484333    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89229537     iterations=     9 aa    -0.278654E-01    -1.04882        -1.59487    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89229537     iterations=    13 aa     0.232475       -0.957390        -1.11315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09270792     iterations=    20 aa    -0.536939E-01    -1.52796         1.75461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82211123     iterations=    26 aa     -1.01829       -0.236250       -0.942047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94255096     iterations=     7 aa     0.505724       -0.212758        -1.75708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07860554     iterations=     8 aa      1.66484         1.29952         1.20327    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45979808     iterations=     8 aa    -0.555741        0.407424        0.494810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94255096     iterations=     8 aa     -2.69997        0.424710       -0.406865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52721348     iterations=     9 aa     -1.14251       -0.181616         1.94867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56598484     iterations=    17 aa     0.933960        0.233592       -0.429843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17810892     iterations=     9 aa    -0.614344         1.33089        0.718630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97594502     iterations=    10 aa    -0.496021       -0.314528         1.44135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48147395     iterations=    12 aa     -2.42713        0.636771        -1.25401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38652879     iterations=     9 aa      1.08746        -2.26065         1.39597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45979808     iterations=    10 aa    -0.828183       -0.555490         2.80002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56598484     iterations=    24 aa     -1.75044         1.91908        -1.29772    
guidesymopt> BEST orientation guidesym value     -20.89229537     for aa     0.2324754118       -0.9573900499        -1.113152584     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4815794     RMS=    0.6868810633E-02
guidesymcheck> mean and sd:         0.4404538714        0.3297211165 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.5071935366        1.5071935366       -3.1645530208
      21        1.7160566787        1.7160566787       -3.4666467246
guidesymcheck> suggest replacing atom       21 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55634 E=     -119.9946782977 steps=  135 RMS= 0.68761E-02                               t=     3362.2
guidesymcheck> suggest replacing atom       47 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55635 E=     -119.9835567736 steps=   69 RMS= 0.62520E-02                               t=     3362.2
guidesymcheck> mean and sd:         0.3988502941        0.2557959814 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55636 E=    -119.794276646269     steps=  112 RMS= 0.79187E-02 Markov E=    -120.481579431978     t=     3362.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55637 E=    -118.788264863495     steps=   95 RMS= 0.76362E-02 Markov E=    -120.481579431978     t=     3362.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55638 E=    -119.177509427811     steps=  144 RMS= 0.66113E-02 Markov E=    -120.481579431978     t=     3362.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55639 E=    -120.142137651499     steps=   53 RMS= 0.67034E-02 Markov E=    -120.481579431978     t=     3362.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55640 E=    -119.228073864585     steps=  196 RMS= 0.52720E-02 Markov E=    -120.481579431978     t=     3362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55641 E=    -119.635857878373     steps=   75 RMS= 0.79091E-02 Markov E=    -120.481579431978     t=     3362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55642 E=    -120.572452835364     steps=   66 RMS= 0.59294E-02 Markov E=    -120.481579431978     t=     3362.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.87460777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75860714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94320360     iterations=     5 aa    -0.161557       -0.238265E-02    -2.68338    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75860714     iterations=    30 aa      2.02360        -1.72007        -1.42866    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91284962     iterations=    11 aa     -1.94898        -1.93889         1.40439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93170964     iterations=     9 aa    -0.381912E-01    0.193480         1.66660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15363257     iterations=    15 aa     -1.26295         1.00904         1.48527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75860714     iterations=    21 aa      1.82355         1.14643       -0.201010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80615652     iterations=    13 aa      3.03784        0.832621        0.623332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07026917     iterations=    23 aa    -0.679795         1.44583        -2.50181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10479786     iterations=    13 aa      1.31114        -1.13974         1.20556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04382139     iterations=    12 aa     -1.58992         1.60771         1.87916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49107658     iterations=    16 aa     -1.23091        -2.21187        -1.13218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15363257     iterations=     7 aa     -1.36109        0.933001         1.59600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75860714     iterations=    16 aa    -0.874871         1.42804        -3.03378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75860714     iterations=    10 aa     0.723065E-01    -1.12865         1.63344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95562108     iterations=    10 aa     -1.26023        -1.02044         1.48271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49107658     iterations=    23 aa    -0.132304        0.940797       -0.917741    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91284962     iterations=    13 aa     -2.31808       -0.757068E-02    0.792363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06949664     iterations=     9 aa     0.581345       -0.338838       -0.556557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45176931     iterations=    12 aa     -2.29598       -0.285538       -0.925044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04190187     iterations=     7 aa    -0.124688         2.86214       -0.355466    
guidesymopt> BEST orientation guidesym value     -20.91284962     for aa     -1.948976590        -1.938891779         1.404389371     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5724528     RMS=    0.5929367351E-02
guidesymcheck> mean and sd:         0.3984025401        0.2672581672 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4332206930        0.3304164808 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.4990163382        2.5255787580       -3.3497821361
      47        1.7264077048        2.8160206337       -3.0643357550
guidesymcheck> suggest replacing atom       47 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55643 E=     -120.5956665122 steps=   86 RMS= 0.71322E-02                               t=     3362.7
guidesymcheck> suggest replacing atom       21 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55644 E=     -119.5622125007 steps=   92 RMS= 0.62145E-02                               t=     3362.8
guidesymcheck> new minimum improves the energy from     -120.5724528     to     -120.5956665    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55645 E=    -120.700646225328     steps=   93 RMS= 0.59149E-02 Markov E=    -120.595666512158     t=     3362.8
guidesymopt> initial guidesym value for identity orientation=    -20.12605063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99833685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33486080     iterations=     8 aa     -1.77080       -0.617268        -2.07523    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04281871     iterations=    23 aa     -1.21237         1.86918       -0.338201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09117946     iterations=    17 aa    -0.697105        -1.57838         1.25134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99833685     iterations=     8 aa     0.687232         2.15628        0.643027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35117083     iterations=    19 aa    -0.237344         2.07480        -1.44775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22279119     iterations=    12 aa      1.57091        0.501444         2.29615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21186325     iterations=     9 aa     -1.04248         1.14340         2.06336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99833685     iterations=    12 aa    -0.426834         2.41489         1.11021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54352728     iterations=    16 aa     0.684629        0.982529        0.279028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41756427     iterations=    21 aa    -0.500634E-01   -0.302668         1.32325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14489420     iterations=    12 aa     -2.96337        0.785209       -0.474920    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04281871     iterations=     8 aa     0.552791E-01    -1.04121        -1.52196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32563420     iterations=    11 aa     -1.62005         2.22675        -1.04306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35117083     iterations=    19 aa     -1.80262        0.247565        0.351576    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04281871     iterations=    18 aa     0.738653       -0.572856        0.558968E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64507032     iterations=    11 aa     -2.32034        0.622077E-01   -0.739265    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22279119     iterations=     8 aa    -0.603373        -1.27043        -1.61757    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04281871     iterations=    11 aa      1.02859        0.112848         1.46980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21657215     iterations=     7 aa     0.980067       -0.472791         2.36035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42393447     iterations=    17 aa      2.00002       -0.324797       -0.622057    
guidesymopt> BEST orientation guidesym value     -21.04281871     for aa     0.7386534182       -0.5728561763        0.5589679035E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7006462     RMS=    0.5914932165E-02
guidesymcheck> mean and sd:         0.4159699863        0.3320793983 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4771524543        1.4771524543       -3.2729590358
      39        1.4773831705        1.4773831705       -2.8794123953
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55646 E=     -120.7015510881 steps=   25 RMS= 0.64318E-02                               t=     3362.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55647 E=     -120.7912918073 steps=   61 RMS= 0.74264E-02                               t=     3362.9
guidesymcheck> mean and sd:         0.4161431568        0.3077104037 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.7006462     to     -120.7912918    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55648 E=    -121.000171634306     steps=   93 RMS= 0.72703E-02 Markov E=    -120.791291807323     t=     3363.0
guidesymopt> initial guidesym value for identity orientation=    -20.08948768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02188865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99916267     iterations=    13 aa    -0.427895        -1.42618        0.159901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63418065     iterations=     9 aa     -1.65532        -1.87908        -1.37931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40223527     iterations=    10 aa     0.899039        0.873217        -3.01492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92380222     iterations=    14 aa      1.10349        -1.97895        0.583237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02188865     iterations=    20 aa    -0.648418       -0.489460       -0.251379E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19446859     iterations=     8 aa     -1.13194        -2.92237        0.626188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23530277     iterations=     9 aa     -1.87348       -0.429718        -2.29750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40223527     iterations=     7 aa      1.98593        -1.27651        0.157793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93804219     iterations=    14 aa    -0.362694E-01     1.08551         1.63261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15397008     iterations=    11 aa      2.79676        0.399236        -1.15844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23530277     iterations=    19 aa     0.678178         1.68161       -0.742068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35419188     iterations=     8 aa     0.860070       -0.616301        0.929908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24797628     iterations=     9 aa      2.34582        -1.28695        0.750315    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02188865     iterations=    13 aa    -0.885079        0.730168E-01    -1.39562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94156222     iterations=    11 aa    -0.371664         2.31262       -0.763405    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02188865     iterations=    16 aa      2.16712        0.895045       -0.267279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25780765     iterations=     6 aa    -0.906644       -0.994486         1.78069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25383779     iterations=     8 aa     0.967889E-01     1.94629        -1.52922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37544433     iterations=     8 aa     -1.94384        0.242468       -0.405146    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02188865     iterations=    12 aa     0.299124         2.44697        0.752637    
guidesymopt> BEST orientation guidesym value     -21.02188865     for aa      2.167120877        0.8950450054       -0.2672794330     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0001716     RMS=    0.7270252952E-02
guidesymcheck> mean and sd:         0.4163419025        0.2938313796 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067952266        0.2870921167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5262615543        2.7567536502       -3.6203885312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55649 E=    -120.194939619701     steps=   75 RMS= 0.75867E-02 Markov E=    -121.000171634306     t=     3363.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55650 E=    -121.270935336250     steps=  108 RMS= 0.69079E-02 Markov E=    -121.000171634306     t=     3363.1
guidesymopt> initial guidesym value for identity orientation=    -20.13577869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05740155    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72141209     iterations=    13 aa     0.130689         1.11118        -1.14019    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17590316     iterations=     9 aa     0.761500         2.15344        0.578700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12092103     iterations=    11 aa     0.131969        -1.54561         1.44182    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17590316     iterations=    11 aa    -0.762832       -0.520343       -0.180070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05740155     iterations=    10 aa     -1.81931        -1.21920       -0.134878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72141209     iterations=     8 aa     -1.27861        -2.00021        -1.21740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47223569     iterations=    12 aa     0.566415        -1.57395        -2.41223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88754572     iterations=    11 aa      1.02681        0.335714         1.87869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40127512     iterations=    17 aa     -1.39943        -1.22662        -1.20439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33953498     iterations=    12 aa     -1.20436       -0.179527       -0.409419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88754572     iterations=     9 aa     0.910923       -0.239317        0.833730    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05740155     iterations=    14 aa     -1.48475         2.54741        -1.49999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72141209     iterations=    15 aa     -1.09722        0.340918         1.35586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32626103     iterations=     9 aa      2.68696       -0.202000        -1.83195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23128366     iterations=     6 aa     -1.50123        -2.61551       -0.166495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72141209     iterations=    13 aa      1.55832        -1.42680        0.378529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23128366     iterations=    20 aa     0.677703E-01    0.160981        -1.22629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40127512     iterations=    10 aa      1.99750       -0.667405         1.76739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32635597     iterations=     8 aa      1.34809       -0.687748       -0.643770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18771218     iterations=     7 aa     0.630267         2.43631         1.70044    
guidesymopt> BEST orientation guidesym value     -21.17590316     for aa     0.7614998085         2.153441350        0.5786998190     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2709353     RMS=    0.6907875692E-02
guidesymcheck> mean and sd:         0.3844404370        0.2808671542 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.2628659966        1.2628659966       -3.8314552704
      11        1.3159600582        1.3159600582       -3.4736743903
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55651 E=     -120.2935505322 steps=   72 RMS= 0.55877E-02                               t=     3363.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55652 E=     -119.2229182006 steps=   78 RMS= 0.58337E-02                               t=     3363.2
guidesymcheck> mean and sd:         0.3767950303        0.2919420231 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4965825949        2.2435685577       -3.5128662693
      13        1.6347471960        2.4948237073       -3.7300546824
guidesymcheck> suggest replacing atom       13 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55653 E=     -120.3791750127 steps=   92 RMS= 0.78743E-02                               t=     3363.3
guidesymcheck> suggest replacing atom       56 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55654 E=     -121.2899782063 steps=   74 RMS= 0.72291E-02                               t=     3363.3
guidesymcheck> new minimum improves the energy from     -121.2709353     to     -121.2899782    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55655 E=    -120.614405500442     steps=   63 RMS= 0.71298E-02 Markov E=    -121.289978206323     t=     3363.4
guidesymopt> initial guidesym value for identity orientation=    -20.04771593    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98618026    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31847085     iterations=    15 aa    -0.989606       -0.144161        -1.04777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24766649     iterations=     7 aa     0.452328        0.249889       -0.388728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57996806     iterations=    13 aa      1.81841        -1.15994        0.552748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28780644     iterations=    10 aa      1.73283        -1.34021        -1.31894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29189578     iterations=    13 aa    -0.218323         1.91887        -1.89067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29189578     iterations=     7 aa     -1.50555       -0.577370        0.882326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11305984     iterations=     7 aa     0.446348        0.890973         1.95745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29189578     iterations=    13 aa    -0.990407        -1.62312         1.83369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63481203     iterations=    12 aa     -2.46471       -0.595824         1.52254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57996806     iterations=    20 aa      2.23345         1.77514         1.60905    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45217895     iterations=    12 aa     0.956521        -2.03223         1.38360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42899269     iterations=     9 aa     0.969069        0.635161        -2.42037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28780644     iterations=    13 aa     -1.13902       -0.430246       -0.405537E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07000344     iterations=    12 aa    -0.583515        -1.83456        -1.90102    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31847085     iterations=    13 aa    -0.988007        0.939940        -2.63856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64141835     iterations=    16 aa    -0.632906        -2.11757         1.29678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28780644     iterations=    13 aa    -0.663001         1.67781        -2.58810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11305984     iterations=     7 aa     0.296304         1.02937         2.28950    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31847085     iterations=    11 aa      1.24124         1.82427        0.291219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98618026     iterations=    14 aa      1.03155       -0.369250        -1.60972    
guidesymopt> BEST orientation guidesym value     -21.31847085     for aa      1.241240277         1.824269706        0.2912191877     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2899782     RMS=    0.7129801598E-02
guidesymcheck> mean and sd:         0.3605869079        0.2629755803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2871583316        1.2871583316       -3.8254513466
guidesymcheck> mean and sd:         0.3709643557        0.2826710717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4270567622        1.7619303536       -3.5134611994
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55656 E=    -120.236535926421     steps=  109 RMS= 0.66010E-02 Markov E=    -121.289978206323     t=     3363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55657 E=    -121.299723139610     steps=   63 RMS= 0.62546E-02 Markov E=    -121.289978206323     t=     3363.5
guidesymopt> initial guidesym value for identity orientation=    -20.01959647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88021131    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88021131     iterations=     9 aa      1.04694       -0.907164E-01    -1.56941    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35162513     iterations=    13 aa      2.25512        -1.11795        -1.20693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46742885     iterations=     9 aa     -2.20493        0.468647        -1.48240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62137558     iterations=    11 aa    -0.156937        -1.14701       -0.974435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46514073     iterations=    13 aa     -1.67783        0.726618         1.87442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32645816     iterations=     8 aa    -0.388082       -0.196202        -2.78917    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62137558     iterations=    10 aa    -0.218185        -1.14784        -1.06598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95491755     iterations=    11 aa     0.806241        -2.48308         1.39059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71313649     iterations=    11 aa     0.801506       -0.264502        0.631331    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63902147     iterations=    17 aa     0.214885        -1.96072        -2.87716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95491755     iterations=    11 aa     -1.88503        -1.02786       -0.951704E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94724650     iterations=     7 aa    -0.354934        -2.52477        -1.48805    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35162513     iterations=    10 aa     -1.08083        0.365238        -1.90804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32645816     iterations=     9 aa    -0.307285         2.82428       -0.861951E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62137558     iterations=    18 aa    -0.492881E-01     2.06969       -0.481511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17823842     iterations=    19 aa    -0.138476        0.109100         1.13340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62137558     iterations=    12 aa    -0.117667         2.06120       -0.440724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24230697     iterations=    16 aa     -1.34353       -0.444015       -0.515282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46742885     iterations=    13 aa     0.221752         1.24997        0.733659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94724650     iterations=     9 aa      1.58155        -1.39023       -0.481341    
guidesymopt> BEST orientation guidesym value     -21.35162513     for aa      2.255117064        -1.117954481        -1.206927837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2997231     RMS=    0.6254629467E-02
guidesymcheck> mean and sd:         0.3609814934        0.2841245122 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.2906545832        1.2906545832       -3.8233902687
      45        1.2982869662        1.2982869662       -3.4243082722
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55658 E=     -120.6229969024 steps=   38 RMS= 0.78868E-02                               t=     3363.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55659 E=     -120.4594718813 steps=   51 RMS= 0.70051E-02                               t=     3363.6
guidesymcheck> mean and sd:         0.3786200962        0.3146844776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4977179408        1.7139709750       -3.6567887988
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55660 E=    -119.582225540810     steps=   66 RMS= 0.77116E-02 Markov E=    -121.299723139610     t=     3363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55661 E=    -121.361068481739     steps=   64 RMS= 0.76942E-02 Markov E=    -121.299723139610     t=     3363.7
guidesymopt> initial guidesym value for identity orientation=    -20.13900991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95263299    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49174507     iterations=    19 aa    -0.412185       -0.197266        -2.91666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31189373     iterations=     9 aa    -0.111578        0.134443        -1.64802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38259146     iterations=    12 aa      3.19274       -0.488243       -0.680706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49174507     iterations=     6 aa     0.269930         2.84333       -0.191814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32604412     iterations=     9 aa     0.728475        -1.38815         1.18402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46620765     iterations=    14 aa      1.99287        -1.48514         1.78360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67193818     iterations=     7 aa    -0.651936        -1.04524        -1.79078    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10219839     iterations=     7 aa      2.53646        0.356750        -1.03257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21892319     iterations=    15 aa    -0.665363         2.14299        -1.32682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67193818     iterations=    15 aa      1.40649        0.504372         2.56352    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23701197     iterations=     7 aa     -1.08019        0.640175        -2.26053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56869114     iterations=     9 aa    -0.693101        -1.52907       -0.583010    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68662095     iterations=     9 aa     -1.96449        -1.92868         1.18074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68662095     iterations=     8 aa     -1.80653         1.45546       -0.678693E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95263299     iterations=    18 aa      1.01784       -0.298875        -1.46714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52570621     iterations=    16 aa     0.635767        -2.17454       -0.574091    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23701197     iterations=    13 aa     -1.08334        0.615147        -2.22886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95263299     iterations=    18 aa     0.703916        -1.27620        -2.80629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60073738     iterations=    10 aa    -0.995062        0.469731        0.968022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49174507     iterations=    15 aa    -0.750210E-01   -0.318743        -1.15368    
guidesymopt> BEST orientation guidesym value     -21.23701197     for aa     -1.080185972        0.6401750461        -2.260532485     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3610685     RMS=    0.7694187245E-02
guidesymcheck> mean and sd:         0.4154144963        0.3519716529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5128731277        1.5128731277       -3.6417446469
guidesymcheck> mean and sd:         0.4033843568        0.3401996211 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55662 E=    -120.581088987255     steps=  100 RMS= 0.61604E-02 Markov E=    -121.361068481739     t=     3363.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55663 E=    -121.361675222154     steps=   70 RMS= 0.73441E-02 Markov E=    -121.361068481739     t=     3363.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55664 E=    -121.121173241542     steps=  119 RMS= 0.72405E-02 Markov E=    -121.361675222154     t=     3363.9
guidesymopt> initial guidesym value for identity orientation=    -20.16066564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85161834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48607554     iterations=    10 aa     0.655003         1.27380        -2.31748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29140878     iterations=    11 aa    -0.412755         1.98618         1.59028    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88923312     iterations=    11 aa     -1.79587        -1.09218        0.153417    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37604108     iterations=    10 aa      2.24352        -1.17507        -1.23208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44978980     iterations=     9 aa    -0.919259         1.27308         1.96834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23722543     iterations=     7 aa    -0.362108E-01   -0.507578        -2.70257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90844993     iterations=     8 aa     -1.37201         1.78877       -0.143280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88923312     iterations=    13 aa     0.978243       -0.808647        -1.97757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48607554     iterations=    11 aa    -0.511474        -2.28330        -1.23261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35454288     iterations=     9 aa    -0.628789         1.64822        -1.56377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40423297     iterations=     8 aa     0.558409       -0.690610E-01     1.69902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64491109     iterations=    14 aa     -1.00169         1.77327        0.113100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22100144     iterations=    15 aa     -1.77670        0.641470        -2.35023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85161834     iterations=     8 aa     0.136223        0.958467         1.09155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90844993     iterations=     7 aa      1.05664         2.36283        -1.15591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35211171     iterations=     9 aa     -1.13841       -0.300199       -0.190154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67457191     iterations=    11 aa     -1.98030       -0.458542        -1.79370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90844993     iterations=    11 aa     -2.15505        -1.70140         1.30209    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35184419     iterations=     9 aa    -0.694731       -0.141842        -2.31932    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37604108     iterations=    24 aa     -1.04591        0.142796E-01    -1.36230    
guidesymopt> BEST orientation guidesym value     -21.37604108     for aa     -1.045907114        0.1427959633E-01    -1.362298715     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1211732     RMS=    0.7240502993E-02
guidesymcheck> mean and sd:         0.3972607028        0.3477255192 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4943293117        1.4943293117       -3.8946420821
guidesymcheck> mean and sd:         0.3885960121        0.3326394946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55665 E=    -120.650561272527     steps=   84 RMS= 0.73780E-02 Markov E=    -121.121173241542     t=     3363.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55666 E=    -119.802607653626     steps=  102 RMS= 0.77231E-02 Markov E=    -121.121173241542     t=     3364.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55667 E=    -121.299761234925     steps=   62 RMS= 0.54104E-02 Markov E=    -121.121173241542     t=     3364.0
guidesymopt> initial guidesym value for identity orientation=    -20.00764416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85883527    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93575203     iterations=    14 aa    -0.488704        -2.25920        0.962862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64325298     iterations=    16 aa    -0.478433         2.25405       -0.642490    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93575203     iterations=    24 aa     -1.21070        -1.82783        0.565894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24014149     iterations=    10 aa    -0.117773        -1.55383         1.41303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09908817     iterations=     7 aa     0.344966       -0.279820E-01    0.360507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32157138     iterations=    11 aa    -0.507101        0.986744       -0.761529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18742076     iterations=    10 aa     0.573639E-01    0.161755        -1.22807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03189518     iterations=     7 aa    -0.264291        -1.84007        -1.61885    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93575203     iterations=    11 aa    -0.365178        -2.30692         1.01819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03189518     iterations=    10 aa     -1.60322        -1.04511         1.81393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16139741     iterations=     7 aa    -0.248536       -0.261507         1.74353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18742076     iterations=    14 aa     0.929109E-01    0.154554        -1.62794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32135809     iterations=    13 aa     0.142561       -0.276360        0.308095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64325298     iterations=    17 aa    -0.188370        -1.05715        -1.80928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48246025     iterations=    20 aa     0.981630         1.21542       -0.989684    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56160914     iterations=    16 aa    -0.969815        -2.10071        -1.09645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45518911     iterations=    13 aa      1.94510        -1.35713        0.639194    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.34609079     iterations=    13 aa     -1.01980        0.875099        -2.56571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32135809     iterations=     7 aa     0.717474E-01   -0.301702       -0.173566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59441462     iterations=    15 aa     -2.32007        0.151853         1.27642    
guidesymopt> BEST orientation guidesym value     -21.34609079     for aa     -1.019802250        0.8750988705        -2.565705776     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2997612     RMS=    0.5410389067E-02
guidesymcheck> mean and sd:         0.3802221970        0.3181618567 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4965998557        1.4965998557       -3.5172210731
guidesymcheck> mean and sd:         0.3623621135        0.2857402508 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.2713515074        1.3503445032       -3.8284366951
      45        1.3116327744        2.1228461996       -3.4190419278
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55668 E=     -120.6248842562 steps=   41 RMS= 0.74025E-02                               t=     3364.1
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55669 E=     -120.4592433701 steps=   52 RMS= 0.62126E-02                               t=     3364.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55670 E=    -119.983288006673     steps=  145 RMS= 0.77720E-02 Markov E=    -121.299761234925     t=     3364.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55671 E=    -120.841029076314     steps=  102 RMS= 0.76342E-02 Markov E=    -121.299761234925     t=     3364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55672 E=    -120.642626121862     steps=  106 RMS= 0.73753E-02 Markov E=    -121.299761234925     t=     3364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55673 E=    -121.014932794412     steps=  139 RMS= 0.74474E-02 Markov E=    -121.299761234925     t=     3364.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55674 E=    -120.471073037897     steps=   86 RMS= 0.70632E-02 Markov E=    -121.299761234925     t=     3364.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55675 E=    -119.931850766838     steps=  104 RMS= 0.62728E-02 Markov E=    -121.299761234925     t=     3364.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55676 E=    -119.884908297628     steps=   97 RMS= 0.49658E-02 Markov E=    -121.299761234925     t=     3364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55677 E=    -120.620283328455     steps=   59 RMS= 0.74431E-02 Markov E=    -121.299761234925     t=     3364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55678 E=    -121.298893249495     steps=   52 RMS= 0.76632E-02 Markov E=    -121.299761234925     t=     3364.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55679 E=    -119.615854795666     steps=   83 RMS= 0.79346E-02 Markov E=    -121.298893249495     t=     3364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55680 E=    -121.288274062893     steps=   58 RMS= 0.72220E-02 Markov E=    -121.298893249495     t=     3364.7
guidesymopt> initial guidesym value for identity orientation=    -20.02007067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86389094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56100428     iterations=    10 aa     0.275096         1.10550        -1.40996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16173352     iterations=    14 aa      2.19986         1.90176        0.316712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40508199     iterations=    12 aa      1.90898        -1.38691        0.650098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63099503     iterations=    14 aa     -1.25189         1.63303        0.310292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42448983     iterations=    14 aa      2.14979       -0.173695        -2.36513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63099503     iterations=     8 aa      1.11820         1.95096        -1.09920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27744943     iterations=    17 aa    -0.215955       -0.609319        -1.88203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29907515     iterations=     8 aa     0.743369         2.00001         1.85571    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96077234     iterations=     8 aa    -0.529378        -2.26198        0.907255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42448983     iterations=    26 aa     0.453472        -1.62329        0.472767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56100428     iterations=     9 aa     0.501079        -2.06724       -0.358134    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37106052     iterations=    13 aa      1.12145         1.90043        0.353766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56100428     iterations=    18 aa      1.12738        0.905171        -2.51516    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37106052     iterations=    11 aa    -0.380782       -0.912094        0.831609    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63099503     iterations=    10 aa     -2.42947       -0.245065         1.42532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23733320     iterations=    23 aa     0.110418        -1.54678         2.16935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16169824     iterations=     7 aa    -0.502072       -0.390105        -1.83506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07036414     iterations=    12 aa     -1.44952        -2.63438        0.522428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86389094     iterations=    13 aa    -0.787795         1.07733         2.61158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11945560     iterations=    11 aa      1.20046        0.403563        0.911275    
guidesymopt> BEST orientation guidesym value     -21.37106052     for aa    -0.3807821005       -0.9120939260        0.8316092031     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2882741     RMS=    0.7222034111E-02
guidesymcheck> mean and sd:         0.3781035784        0.3148109244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5008616078        1.5008616078       -3.4972663561
guidesymcheck> mean and sd:         0.3609951063        0.2824047931 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.2319241125        2.0105118783       -3.3918933291
      12        1.2784535748        1.3792913791       -3.8321374500
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55681 E=     -120.4593874325 steps=   45 RMS= 0.77610E-02                               t=     3364.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55682 E=     -121.2870172174 steps=   59 RMS= 0.78370E-02                               t=     3364.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55683 E=    -121.299586290031     steps=   62 RMS= 0.79251E-02 Markov E=    -121.288274062893     t=     3364.9
guidesymopt> initial guidesym value for identity orientation=    -20.01271252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87331538    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26885662     iterations=    11 aa     -1.52232        0.152671        0.129464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61879183     iterations=    12 aa    -0.168738         2.05370       -0.408994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56365129     iterations=    11 aa     0.769985E-01     1.10837        -1.07647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56365129     iterations=     8 aa     -1.01383        0.463545         1.10801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32209482     iterations=    12 aa      1.65800         2.12419         1.61069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03703070     iterations=    13 aa     -1.23479        -1.81195        -2.18155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13841492     iterations=     9 aa    -0.940054         2.49602        -1.12762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46337088     iterations=    12 aa      1.11376         1.13925        -1.15303    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87331538     iterations=    12 aa    -0.379944         1.08801         2.07210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56365129     iterations=    12 aa    -0.228168E-01    -2.15727       -0.641291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46337088     iterations=    19 aa    -0.368042        -1.62687       -0.258140    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95201100     iterations=     7 aa     -1.92552         1.57358        -1.25268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15929348     iterations=    12 aa    -0.320339       -0.164457E-01    0.246643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46337088     iterations=     9 aa     -1.61142       -0.979633        -1.42276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61879183     iterations=     7 aa      1.55179         1.76381        -1.31166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46337088     iterations=     8 aa      1.23796         1.05353        -1.29375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08545875     iterations=     8 aa    -0.244486E-01   -0.488854        -2.70217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61879183     iterations=    10 aa     -2.46001       -0.602186         1.54039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87331538     iterations=    16 aa     -2.31290       -0.163868       -0.753339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61879183     iterations=    15 aa     -1.32405         1.57203        0.363283    
guidesymopt> BEST orientation guidesym value     -20.95201100     for aa     -1.925523610         1.573575551        -1.252676678     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2995863     RMS=    0.7925087554E-02
guidesymcheck> mean and sd:         0.4588010578        0.3664097440 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.6459397011        1.6459397011       -3.6076868407
guidesymcheck> mean and sd:         0.4647785131        0.3487557726 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55684 E=    -121.298739864997     steps=   48 RMS= 0.79401E-02 Markov E=    -121.299586290031     t=     3364.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55685 E=    -120.877485708032     steps=   82 RMS= 0.67451E-02 Markov E=    -121.298739864997     t=     3365.0
guidesymopt> initial guidesym value for identity orientation=    -20.15979675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04995328    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07928568     iterations=    12 aa    -0.231822         1.29968         2.26562    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15663313     iterations=     8 aa    -0.217566        -2.69409        -1.00693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04995328     iterations=    14 aa      1.01521       -0.883486        -2.61940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28890329     iterations=    10 aa    -0.307192        0.997994E-01   -0.223619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60390715     iterations=    25 aa      2.46923        0.874076         1.32691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28890329     iterations=     9 aa     0.867755        -2.82771       -0.422201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60390715     iterations=    14 aa     -1.18638       -0.223275         2.15916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73816139     iterations=    23 aa     0.238562        -1.05484       -0.292554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74777516     iterations=     9 aa     -2.31548        0.943805E-01    0.795433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26009252     iterations=     6 aa     0.850552        0.529767E-01    0.771222E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42948311     iterations=    11 aa     -1.05792        0.658102        -2.29213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46044143     iterations=     9 aa     -2.10132       -0.288365        -1.90899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74777516     iterations=    10 aa     -1.67623        -2.41485         1.48601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42950281     iterations=     8 aa     0.185393        0.151520        -2.54523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41763498     iterations=     7 aa      1.51612       -0.767460       -0.538037    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42948311     iterations=    10 aa     -1.04645        0.396216E-01    -1.37662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04995328     iterations=    15 aa     0.586921        -2.39288         1.10192    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.42948311     iterations=     6 aa      1.06720         1.93790        0.398341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17113579     iterations=    10 aa      1.33284         1.24612       -0.511718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96751380     iterations=     6 aa    -0.385334         1.47698       -0.131890    
guidesymopt> BEST orientation guidesym value     -21.42948311     for aa     -1.046448058        0.3962163497E-01    -1.376617929     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8774857     RMS=    0.6745095542E-02
guidesymcheck> mean and sd:         0.3694369545        0.2941887258 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3068233361        1.3068233361       -3.5432841630
guidesymcheck> mean and sd:         0.3649902969        0.3002759484 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3386418587        2.2138805586       -3.3681611864
      12        1.3679470714        1.4945427419       -3.8951053032
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55686 E=     -120.8002779882 steps=   90 RMS= 0.65723E-02                               t=     3365.0
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55687 E=     -120.9128244949 steps=   68 RMS= 0.76286E-02                               t=     3365.1
guidesymcheck> new minimum improves the energy from     -120.8774857     to     -120.9128245    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55688 E=    -120.919021361579     steps=   96 RMS= 0.59383E-02 Markov E=    -120.912824494886     t=     3365.1
guidesymopt> initial guidesym value for identity orientation=    -20.13490919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95353931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28618272     iterations=    13 aa     0.914565        0.391120        -2.21060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24132200     iterations=     8 aa      1.78231       -0.992363        -1.61274    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.42495052     iterations=    15 aa      2.29332       -0.932571        -1.14509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86412301     iterations=     7 aa     -2.16930       -0.266072       -0.489929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28618272     iterations=    11 aa     0.172658        -2.34729        0.581733E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42495052     iterations=    12 aa      2.31077       -0.321797E-01   -0.801214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95353931     iterations=    16 aa    -0.319335        -2.27961        0.730387    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.42495052     iterations=    10 aa    -0.445445         2.39630         1.08307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86412301     iterations=    13 aa     0.851648        0.518690        0.120785E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12875970     iterations=     7 aa    -0.201835        0.490644        0.694991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95353931     iterations=    16 aa    -0.537608         1.10085         2.29248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24132200     iterations=     7 aa      1.71814        -1.23738        -1.74937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95353931     iterations=    14 aa     -2.31568       -0.913548E-01   -0.779032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82370260     iterations=    14 aa     -1.55736        -2.57198         1.47549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24132200     iterations=     7 aa     -1.01166        -1.01305        0.237049    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42495052     iterations=    13 aa    -0.964003       -0.229206       -0.897277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55919015     iterations=     8 aa      1.40097         1.57393        -1.22227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86412301     iterations=    11 aa     0.848161        -1.15580        -2.62318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86412301     iterations=    25 aa      1.00888       -0.726548        -2.10296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61525244     iterations=     7 aa     -1.76380        -1.18139       -0.458181    
guidesymopt> BEST orientation guidesym value     -21.42495052     for aa      2.310767914       -0.3217973819E-01   -0.8012140831     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9190214     RMS=    0.5938261504E-02
guidesymcheck> mean and sd:         0.3647186283        0.2881955914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3653165477        1.3653165477       -3.5983744338
guidesymcheck> mean and sd:         0.3767044269        0.2975516687 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55689 E=    -120.843322356950     steps=   66 RMS= 0.66258E-02 Markov E=    -120.919021361579     t=     3365.2
guidesymopt> initial guidesym value for identity orientation=    -20.08998957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88928828    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88928828     iterations=     9 aa      1.06105       -0.604625        -2.30073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64622928     iterations=    18 aa     -1.02808        0.277257         1.35848    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64622928     iterations=    12 aa     -1.25931        -2.10632        -1.16207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30579048     iterations=     8 aa     0.885701        -2.82955       -0.204896E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39781626     iterations=     6 aa     -2.68718        -1.15740        0.767384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64622928     iterations=    13 aa      1.76305        -1.31026        0.419274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32530085     iterations=    10 aa     -1.53454       -0.312034        0.642342    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28669683     iterations=     8 aa     -1.46302         2.24069         1.37342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37251700     iterations=    13 aa     -2.29765        0.106201        -2.13069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32217293     iterations=    11 aa    -0.290990E-01    -2.22210        -1.08351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64622928     iterations=    22 aa      1.78013         2.61312         1.53937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64622928     iterations=    15 aa    -0.979636        0.360386         1.19760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28455055     iterations=     8 aa      1.51322        0.784395       -0.228219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88928828     iterations=    12 aa     -2.04356         1.80649        -1.37597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39781626     iterations=    10 aa     -1.62321         2.05147        0.254750E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51974936     iterations=     7 aa      1.38471         1.85114        -1.19453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30579048     iterations=     8 aa     -2.11411        -2.21012       -0.247266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00605548     iterations=     7 aa     -2.69639       -0.417252       -0.234529E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28455055     iterations=    12 aa     0.173368E-01    -1.64230         1.51981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64622928     iterations=    13 aa    -0.514933        0.828781       -0.143040E-01
guidesymopt> BEST orientation guidesym value     -21.28669683     for aa     -1.463015598         2.240687159         1.373415699     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8433224     RMS=    0.6625763058E-02
guidesymcheck> mean and sd:         0.3790128019        0.2853448379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3093250751        1.3093250751       -3.6369982532
guidesymcheck> mean and sd:         0.3925372477        0.2965499449 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55690 E=    -119.110029241752     steps=  174 RMS= 0.63753E-02 Markov E=    -120.843322356950     t=     3365.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55691 E=    -120.348387440048     steps=   84 RMS= 0.73910E-02 Markov E=    -120.843322356950     t=     3365.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55692 E=    -119.981897957742     steps=  115 RMS= 0.76202E-02 Markov E=    -120.843322356950     t=     3365.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55693 E=    -120.431596905389     steps=   84 RMS= 0.74709E-02 Markov E=    -120.843322356950     t=     3365.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55694 E=    -120.843043574327     steps=   71 RMS= 0.69905E-02 Markov E=    -120.843322356950     t=     3365.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55695 E=    -120.959400437727     steps=   74 RMS= 0.48258E-02 Markov E=    -120.843043574327     t=     3365.6
guidesymopt> initial guidesym value for identity orientation=    -19.85026752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63318081    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34073616     iterations=    12 aa      2.33416         1.14044         1.64914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10230785     iterations=    12 aa     -1.18414        -1.45079       -0.182732    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02655413     iterations=     9 aa     -1.07426        0.228994        -1.68727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48107857     iterations=    10 aa     -2.05103        -1.78695         1.39423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12283235     iterations=    15 aa      1.11970         1.52818         1.71552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12283235     iterations=     7 aa    -0.869151        -1.80614         1.96194    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48107857     iterations=     9 aa     0.803751       -0.517759        0.349044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46661294     iterations=    13 aa     0.469161       -0.703564       -0.676850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19903068     iterations=    15 aa    -0.945552        -1.43243       -0.854689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99238768     iterations=    19 aa     0.748281E-01    0.178360        -1.60944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29043367     iterations=     7 aa     -1.12564        -1.67920        0.840365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81458116     iterations=    16 aa    -0.725951       -0.491393         1.87490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19676369     iterations=    11 aa    -0.917376       -0.497116         2.42006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34073616     iterations=    15 aa     0.617793         1.17039        -1.75143    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99238768     iterations=     8 aa      2.74702        -1.22739        0.176249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12160671     iterations=    15 aa    -0.974240       -0.958978        -2.10414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34073616     iterations=    10 aa      2.27582       -0.206503E-01     1.25342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84216848     iterations=     9 aa      2.78121        0.647119        0.181380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04290385     iterations=     7 aa     -1.48009        0.510810        -1.48316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15363726     iterations=    15 aa     -1.07921        0.866790        -1.81036    
guidesymopt> BEST orientation guidesym value     -21.02655413     for aa     -1.074256338        0.2289937125        -1.687271539     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9594004     RMS=    0.4825794999E-02
guidesymcheck> mean and sd:         0.3930067883        0.2842006841 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3898603540        0.2751658813 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55696 E=    -120.584279187145     steps=   89 RMS= 0.68696E-02 Markov E=    -120.959400437727     t=     3365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55697 E=    -119.852382984575     steps=   88 RMS= 0.79027E-02 Markov E=    -120.959400437727     t=     3365.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55698 E=    -118.403684254724     steps=   85 RMS= 0.74487E-02 Markov E=    -120.959400437727     t=     3365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55699 E=    -119.824240063047     steps=   80 RMS= 0.77835E-02 Markov E=    -120.959400437727     t=     3365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55700 E=    -120.168978187487     steps=   68 RMS= 0.67900E-02 Markov E=    -120.959400437727     t=     3365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55701 E=    -119.470583131438     steps=   79 RMS= 0.72051E-02 Markov E=    -120.959400437727     t=     3365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55702 E=    -120.608242352632     steps=   56 RMS= 0.71721E-02 Markov E=    -120.959400437727     t=     3365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55703 E=    -120.722850818785     steps=   68 RMS= 0.69483E-02 Markov E=    -120.959400437727     t=     3366.0
guidesymopt> initial guidesym value for identity orientation=    -19.81164338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00452814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83898591     iterations=    13 aa     0.463857        -2.02424        -2.16179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82095029     iterations=     7 aa     -1.30906        -2.67698        0.553546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91672944     iterations=    14 aa     -1.67186        0.168433        0.759023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12792630     iterations=    15 aa     -1.22896         1.09408       -0.801107    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00452814     iterations=     9 aa    -0.887079       -0.377761       -0.562376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49341411     iterations=     9 aa      1.04349        0.323263E-02     1.39905    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.00452814     iterations=    20 aa    -0.425711       -0.878163        0.759801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12792630     iterations=     9 aa     -1.09838        -1.57155         1.73869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42668358     iterations=    18 aa     -1.43004        -1.33260         2.93026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42668358     iterations=     8 aa      1.67581        -1.15463        0.569302    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34534042     iterations=    17 aa     -1.27480       -0.423201         2.19751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42668358     iterations=    30 aa     -1.20948        0.354099         1.34092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18036882     iterations=    10 aa     0.843687        -2.46785        -1.74952    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61089556     iterations=    14 aa     -2.04220       -0.899806       -0.367351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19433562     iterations=    14 aa     0.868241         2.76503       -0.217579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10462829     iterations=     6 aa    -0.929955        -1.54185        -2.49801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61089556     iterations=    13 aa     0.853328        0.412468       -0.549651    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00452814     iterations=     8 aa     -1.05634        0.159240        -1.56964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29430277     iterations=     8 aa     -1.53178         1.64425        -1.43418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34534042     iterations=    14 aa      2.33367        0.255395         1.16492    
guidesymopt> BEST orientation guidesym value     -21.00452814     for aa    -0.4257111080       -0.8781633714        0.7598012585     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7228508     RMS=    0.6948271100E-02
guidesymcheck> mean and sd:         0.3956507490        0.2847452287 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3831003852        0.2584152395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55704 E=    -119.615806734671     steps=  134 RMS= 0.55695E-02 Markov E=    -120.722850818785     t=     3366.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55705 E=    -120.183847396989     steps=   87 RMS= 0.51411E-02 Markov E=    -120.722850818785     t=     3366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55706 E=    -119.835988280654     steps=   80 RMS= 0.51184E-02 Markov E=    -120.722850818785     t=     3366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55707 E=    -120.345179441505     steps=   75 RMS= 0.78720E-02 Markov E=    -120.722850818785     t=     3366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55708 E=    -119.881958251667     steps=  111 RMS= 0.66547E-02 Markov E=    -120.722850818785     t=     3366.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55709 E=    -118.419884111508     steps=   97 RMS= 0.64924E-02 Markov E=    -120.722850818785     t=     3366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55710 E=    -120.346203154994     steps=   72 RMS= 0.66498E-02 Markov E=    -120.722850818785     t=     3366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55711 E=    -120.723029797637     steps=   70 RMS= 0.73118E-02 Markov E=    -120.722850818785     t=     3366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55712 E=    -119.024506067489     steps=   96 RMS= 0.76487E-02 Markov E=    -120.723029797637     t=     3366.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55713 E=    -120.466810819060     steps=  103 RMS= 0.72881E-02 Markov E=    -120.723029797637     t=     3366.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55714 E=    -120.768318822961     steps=   75 RMS= 0.62187E-02 Markov E=    -120.723029797637     t=     3366.6
guidesymopt> initial guidesym value for identity orientation=    -19.89685145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62653994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09812281     iterations=    13 aa    -0.194447         1.50080        0.638433E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14716502     iterations=    15 aa    -0.407709        0.157402       -0.663631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00132733     iterations=    12 aa     -2.59094        0.841579        0.941193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00132733     iterations=    11 aa      2.85351        0.444604        -1.07019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14324049     iterations=    10 aa     -1.51631        0.695167        -1.67823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92434787     iterations=     7 aa    -0.933533         1.76625        -1.82413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17079322     iterations=     7 aa      1.73231         1.00780        0.408819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14716502     iterations=    10 aa      2.62453        0.740783        0.179189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01266528     iterations=     7 aa    -0.104493        -1.52303        -1.87034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51001443     iterations=    11 aa     0.946972        0.308456         1.76253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12961501     iterations=    13 aa    -0.243961       -0.103628E-01    -1.31459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27794505     iterations=    13 aa     -1.25434        -1.95413         1.47561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32497815     iterations=     9 aa    -0.688933       -0.592196        -2.98173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31641852     iterations=    11 aa     -1.00903        -2.30347        -1.48206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27794505     iterations=    11 aa     -1.92305        0.331902        0.615896E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13996002     iterations=    15 aa    -0.276544        -1.07704        -1.11369    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.62653994     iterations=    12 aa    -0.301042         1.13636         1.91116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12513116     iterations=    11 aa     0.844393        0.832583        -2.88441    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09812281     iterations=     7 aa      2.34852        0.453196         2.24582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01821602     iterations=     7 aa     -1.92556         1.53083       -0.724144    
guidesymopt> BEST orientation guidesym value     -20.62653994     for aa    -0.3010424292         1.136357105         1.911161950     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7683188     RMS=    0.6218706218E-02
guidesymcheck> mean and sd:         0.4852565907        0.3371191591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4720430504        0.3167016937 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55715 E=    -119.899733007506     steps=   72 RMS= 0.72480E-02 Markov E=    -120.768318822961     t=     3366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55716 E=    -118.882796934571     steps=   96 RMS= 0.77177E-02 Markov E=    -120.768318822961     t=     3366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55717 E=    -120.720833472390     steps=   73 RMS= 0.77350E-02 Markov E=    -120.768318822961     t=     3366.8
guidesymopt> initial guidesym value for identity orientation=    -19.92845714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04396058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26855750     iterations=     8 aa     -1.61881       -0.702517        -1.60822    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04396058     iterations=    11 aa      1.94963         1.12284       -0.177455    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04396058     iterations=    16 aa    -0.806927       -0.408658       -0.406584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71330896     iterations=     9 aa      1.36155        -2.24603         1.36922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31448202     iterations=    18 aa     0.964219        -1.37874        -1.13770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14606733     iterations=    11 aa     0.438451E-01    0.491344         1.53033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71330896     iterations=    10 aa     -1.08910        -1.89680        0.356823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27561145     iterations=    21 aa    -0.662834         2.61719         1.70539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43717809     iterations=     7 aa    -0.118480        -2.11935       -0.731768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08695949     iterations=     9 aa      2.53234         1.01485        0.230549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43717809     iterations=    11 aa     -1.10650        -2.01933        -1.22088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03175816     iterations=    12 aa    -0.586680       -0.545315        -1.59324    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04396058     iterations=     9 aa      2.37568       -0.429541       -0.885703    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04396058     iterations=    10 aa      2.37466       -0.302142       -0.837949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08028817     iterations=    11 aa     0.607178       -0.262978         2.79706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34632817     iterations=     8 aa      1.86027        -1.65094         1.75180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12721570     iterations=    16 aa     0.635176         2.22014        -1.53776    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04396058     iterations=    10 aa    -0.330219       -0.877623        0.973887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71330896     iterations=    18 aa    -0.103364         1.11456         1.68428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71330896     iterations=    11 aa     -1.22976        -1.79694        0.267336    
guidesymopt> BEST orientation guidesym value     -21.04396058     for aa      2.374663497       -0.3021423132       -0.8379490589     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7208335     RMS=    0.7735035332E-02
guidesymcheck> mean and sd:         0.3731935231        0.2667405523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4100372129        1.4100372129       -3.7612581341
guidesymcheck> mean and sd:         0.3905376635        0.3008799793 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.3106349917        1.7835355919       -3.5279002483
       7        1.4560169261        1.8371432217       -3.0222464861
guidesymcheck> suggest replacing atom        7 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55718 E=     -120.0566754555 steps=   71 RMS= 0.63005E-02                               t=     3366.9
guidesymcheck> suggest replacing atom       21 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55719 E=     -120.1168039937 steps=   65 RMS= 0.72386E-02                               t=     3366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55720 E=    -119.315760399741     steps=   88 RMS= 0.57610E-02 Markov E=    -120.720833472390     t=     3366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55721 E=    -120.520128222675     steps=   93 RMS= 0.55301E-02 Markov E=    -120.720833472390     t=     3367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55722 E=    -120.838052746363     steps=   82 RMS= 0.75850E-02 Markov E=    -120.720833472390     t=     3367.0
guidesymopt> initial guidesym value for identity orientation=    -19.87713936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75945205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28285868     iterations=    13 aa    -0.478321         1.57127        0.615611    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19145815     iterations=    24 aa     0.259735        0.916499        -2.05821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18252753     iterations=    16 aa     -1.42017        -2.04975       -0.926705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33479600     iterations=     7 aa     -1.15910       -0.767783         2.15134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35132281     iterations=     9 aa    -0.340356       -0.239492        -2.51765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39995097     iterations=     9 aa     0.249525         2.13145       -0.648401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12291867     iterations=     7 aa      1.25203         1.81235         2.25671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39995097     iterations=    14 aa    -0.269252        -1.10569        -1.18953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28285868     iterations=    14 aa      1.20290         1.21591        -1.03195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43332094     iterations=     7 aa    -0.263207E-01     1.10208        -1.00560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28285868     iterations=    19 aa     -1.35570        -1.00622        -1.29053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55392059     iterations=     9 aa    -0.206937         1.33974         1.26891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34388115     iterations=    14 aa     -1.78717         1.66944        0.305964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19145815     iterations=     6 aa      1.39376        -1.91489       -0.184376    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75945205     iterations=    11 aa     0.844980        0.502138       -0.425373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55392059     iterations=     7 aa     -1.75802       -0.862015       -0.710750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34388115     iterations=    16 aa    -0.149587       -0.760423        -1.28687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63912816     iterations=     8 aa     0.184302         2.46282       -0.885688    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03895542     iterations=     6 aa      1.24106         1.82746        0.301198    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75945205     iterations=    16 aa     0.957467        0.310874       -0.832419    
guidesymopt> BEST orientation guidesym value     -21.03895542     for aa      1.241056396         1.827459653        0.3011983953     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8380527     RMS=    0.7584972911E-02
guidesymcheck> mean and sd:         0.3964487186        0.2931037610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3497225178        1.3497225178       -3.6393360582
guidesymcheck> mean and sd:         0.4059104416        0.2941666895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55723 E=    -119.935021583328     steps=   97 RMS= 0.57832E-02 Markov E=    -120.838052746363     t=     3367.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55724 E=    -120.838782101673     steps=   76 RMS= 0.66397E-02 Markov E=    -120.838052746363     t=     3367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55725 E=    -120.838556488389     steps=   72 RMS= 0.76999E-02 Markov E=    -120.838782101673     t=     3367.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55726 E=    -120.839059374959     steps=   60 RMS= 0.56606E-02 Markov E=    -120.838556488389     t=     3367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55727 E=    -119.936443737700     steps=  126 RMS= 0.77647E-02 Markov E=    -120.839059374959     t=     3367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55728 E=    -120.234405542923     steps=  134 RMS= 0.58661E-02 Markov E=    -120.839059374959     t=     3367.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55729 E=    -120.171648580961     steps=   99 RMS= 0.59382E-02 Markov E=    -120.839059374959     t=     3367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55730 E=    -121.418509420203     steps=   98 RMS= 0.73439E-02 Markov E=    -120.839059374959     t=     3367.5
guidesymopt> initial guidesym value for identity orientation=    -19.95170089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29575258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77088828     iterations=    12 aa     -1.01683        0.756002E-01    -1.43778    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77088828     iterations=    10 aa     0.669694        -1.10044         2.55010    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22557575     iterations=     7 aa    -0.220999       -0.271606        0.899510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29575258     iterations=    10 aa     0.780063        -2.87676        0.498633E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92481868     iterations=    11 aa      2.20251        0.596464        0.230828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02279968     iterations=     9 aa    -0.492480         1.63704         1.16980    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77088828     iterations=    10 aa     -1.58931         2.23597         1.36298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22079403     iterations=    28 aa     0.448990E-02    -2.05283        -1.96939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23975320     iterations=     9 aa    -0.200309         1.95193        -2.09007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39807635     iterations=     7 aa     -1.00278        -1.38141         2.77643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60712082     iterations=    13 aa      2.37961        0.472744         1.35542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58518872     iterations=     9 aa     -2.35749        0.798271        -1.20935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21337020     iterations=     9 aa    -0.341038        -1.51251         1.14629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32349382     iterations=    22 aa     0.884199        -1.01051        -2.40256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02279968     iterations=     8 aa     -1.97524        0.758244        -2.12159    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77088828     iterations=    11 aa      1.29479         1.81527        0.270155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46039613     iterations=    14 aa      1.41240        -2.15075         1.58334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97775824     iterations=     8 aa    -0.880055        -2.57905        0.416206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60712082     iterations=    17 aa     -2.18727        -1.50737        -1.58356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30134806     iterations=    15 aa     -1.55004       -0.652507        -2.07470    
guidesymopt> BEST orientation guidesym value     -20.77088828     for aa      1.294786412         1.815266300        0.2701549870     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4185094     RMS=    0.7343905790E-02
guidesymcheck> mean and sd:         0.4337173070        0.2768426812 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4559733515        0.3098902468 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55731 E=    -120.355795186193     steps=  133 RMS= 0.77213E-02 Markov E=    -121.418509420203     t=     3367.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55732 E=    -120.254252969192     steps=   65 RMS= 0.66900E-02 Markov E=    -121.418509420203     t=     3367.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55733 E=    -120.530534464618     steps=  150 RMS= 0.71565E-02 Markov E=    -121.418509420203     t=     3367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55734 E=    -120.102848858535     steps=  138 RMS= 0.65684E-02 Markov E=    -121.418509420203     t=     3367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55735 E=    -121.278674051107     steps=   89 RMS= 0.76090E-02 Markov E=    -121.418509420203     t=     3367.9
guidesymopt> initial guidesym value for identity orientation=    -19.99440497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71002262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34320313     iterations=     9 aa      1.66782        -2.46939        0.816514E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80647135     iterations=    12 aa     -2.36424        0.441719        0.352465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39801774     iterations=    12 aa     -2.13113        0.768772       -0.909992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34320313     iterations=    10 aa     0.220881E-01    0.172731       -0.784443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49928235     iterations=    10 aa     0.666453        0.689276       -0.155276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18959082     iterations=    10 aa      1.40765         1.06962         1.29685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71002262     iterations=     9 aa     -1.01896        0.117938        -1.48259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16808921     iterations=    12 aa    -0.559059        -2.46723         1.99272    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18959082     iterations=    18 aa      1.59978        0.359996        0.660158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34320313     iterations=     7 aa      2.93061         1.15142        0.266228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39801774     iterations=    11 aa      1.00454        0.236464       -0.397581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39801774     iterations=    12 aa     -2.06816       -0.499000       -0.252611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78229451     iterations=     6 aa     0.740810         1.07434       -0.115132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49928235     iterations=    11 aa     -2.34913         1.15471        -1.32393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78229451     iterations=    15 aa     0.500414         1.20857        0.245379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34435766     iterations=    22 aa    -0.730934E-01    -1.29282       -0.243096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58878032     iterations=     7 aa     -1.55978         1.54208        0.308423E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78229451     iterations=     6 aa      1.41666        0.289085        -1.40162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78229451     iterations=     8 aa     0.709229         1.09475       -0.659147E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33053464     iterations=    10 aa    -0.948747       -0.148634         2.19977    
guidesymopt> BEST orientation guidesym value     -20.80647135     for aa     -2.364240738        0.4417192630        0.3524649554     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2786741     RMS=    0.7608956433E-02
guidesymcheck> mean and sd:         0.4545212602        0.3933390023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8767085012        1.8767085012       -3.8601051052
guidesymcheck> mean and sd:         0.5147605309        0.4875911604 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1003433082        3.9770518094       -3.8601051052
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55736 E=    -120.526537521652     steps=   93 RMS= 0.79304E-02 Markov E=    -121.278674051107     t=     3368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55737 E=    -119.555717993330     steps=   67 RMS= 0.63699E-02 Markov E=    -121.278674051107     t=     3368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55738 E=    -120.826746254596     steps=   72 RMS= 0.76568E-02 Markov E=    -121.278674051107     t=     3368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55739 E=    -119.717443303249     steps=   65 RMS= 0.57846E-02 Markov E=    -121.278674051107     t=     3368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55740 E=    -119.198976228795     steps=   74 RMS= 0.69482E-02 Markov E=    -121.278674051107     t=     3368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55741 E=    -119.859016808879     steps=   80 RMS= 0.64593E-02 Markov E=    -121.278674051107     t=     3368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55742 E=    -120.466148986150     steps=   75 RMS= 0.64594E-02 Markov E=    -121.278674051107     t=     3368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55743 E=    -119.198169786591     steps=  113 RMS= 0.62916E-02 Markov E=    -121.278674051107     t=     3368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55744 E=    -120.709837388455     steps=  102 RMS= 0.69632E-02 Markov E=    -121.278674051107     t=     3368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55745 E=    -120.698205415887     steps=  115 RMS= 0.62720E-02 Markov E=    -121.278674051107     t=     3368.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55746 E=    -119.824304052201     steps=   92 RMS= 0.76127E-02 Markov E=    -121.278674051107     t=     3368.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55747 E=    -121.279330961251     steps=   65 RMS= 0.36138E-02 Markov E=    -121.278674051107     t=     3368.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55748 E=    -120.789847718909     steps=  101 RMS= 0.44058E-02 Markov E=    -121.279330961251     t=     3368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55749 E=    -121.096895927037     steps=  103 RMS= 0.75077E-02 Markov E=    -121.279330961251     t=     3368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55750 E=    -120.381594009310     steps=  178 RMS= 0.73933E-02 Markov E=    -121.279330961251     t=     3368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55751 E=    -121.044929878663     steps=   81 RMS= 0.78111E-02 Markov E=    -121.279330961251     t=     3368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55752 E=    -120.259176491184     steps=   76 RMS= 0.72908E-02 Markov E=    -121.279330961251     t=     3368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55753 E=    -121.278633331944     steps=   77 RMS= 0.63935E-02 Markov E=    -121.279330961251     t=     3368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55754 E=    -120.194527052819     steps=  101 RMS= 0.72636E-02 Markov E=    -121.278633331944     t=     3368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55755 E=    -121.030926487460     steps=  116 RMS= 0.66754E-02 Markov E=    -121.278633331944     t=     3369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55756 E=    -120.878239261118     steps=   74 RMS= 0.54158E-02 Markov E=    -121.278633331944     t=     3369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55757 E=    -121.023351588025     steps=   99 RMS= 0.76290E-02 Markov E=    -121.278633331944     t=     3369.1
guidesymopt> initial guidesym value for identity orientation=    -19.93873695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18126842    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12564443     iterations=    23 aa      1.40879       -0.688704       -0.450532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17232249     iterations=    12 aa     -1.20345        0.890934       -0.648621    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00888156     iterations=    14 aa     -1.82701        0.799506         1.48739    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46081239     iterations=    14 aa    -0.777297        -2.09098        0.942745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43740429     iterations=     6 aa      2.27454         1.64542        -1.44682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11813200     iterations=     6 aa    -0.547755        -1.68573        0.323095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42695530     iterations=     8 aa    -0.579532       -0.762393        0.418550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40896139     iterations=     8 aa    -0.324416        0.722213        0.159380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11813200     iterations=     8 aa     -2.11847        0.811924        -1.84579    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46081239     iterations=     9 aa     -1.97576         1.16071        -1.09058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95065231     iterations=    12 aa      2.85520        0.465517       -0.680355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42695530     iterations=    16 aa     0.329214         2.29163        0.797495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43740429     iterations=    12 aa     -1.92744         1.11417        0.449289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95065231     iterations=     6 aa    -0.443324       -0.311758        -1.49392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05076085     iterations=    22 aa     0.229800         1.48700       -0.219341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35801895     iterations=    17 aa     -2.28657         1.62556        -1.27258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17232249     iterations=    12 aa      1.28891        -1.15815       -0.738859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17232249     iterations=     9 aa      1.48731         1.11749         1.29025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18126842     iterations=     7 aa     0.747559        -1.82727       -0.490182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11813200     iterations=     8 aa    -0.806277        -1.56686        0.894917E-01
guidesymopt> BEST orientation guidesym value     -20.46081239     for aa    -0.7772969830        -2.090981190        0.9427453973     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0233516     RMS=    0.7628952869E-02
guidesymcheck> mean and sd:         0.4971892959        0.4367304899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5473964705        0.4950100013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.0588229606        2.7557974945       -3.4908899708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55758 E=    -120.915344552015     steps=   70 RMS= 0.74898E-02 Markov E=    -121.023351588025     t=     3369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55759 E=    -120.341943474287     steps=   86 RMS= 0.61392E-02 Markov E=    -121.023351588025     t=     3369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55760 E=    -119.243397269546     steps=  106 RMS= 0.78938E-02 Markov E=    -121.023351588025     t=     3369.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55761 E=    -119.984247189408     steps=   93 RMS= 0.66727E-02 Markov E=    -121.023351588025     t=     3369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55762 E=    -118.784380825695     steps=   95 RMS= 0.69226E-02 Markov E=    -121.023351588025     t=     3369.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55763 E=    -121.416521301812     steps=   76 RMS= 0.43616E-02 Markov E=    -121.023351588025     t=     3369.4
guidesymopt> initial guidesym value for identity orientation=    -19.97036714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18586371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08893188     iterations=    14 aa     -1.84554        0.561243         1.35117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02760719     iterations=     8 aa     0.701534       -0.932256        0.840874    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18586371     iterations=    13 aa     -3.08267       -0.706023       -0.263104    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48103413     iterations=     7 aa     0.663490        0.884719        0.954683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10791314     iterations=     7 aa      2.29584       -0.227327         2.10486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37142889     iterations=    10 aa      1.21329         1.86668        0.468498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22987649     iterations=    11 aa      1.50331         2.65346         1.17223    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48103413     iterations=     9 aa    -0.968297        -1.97944        0.848419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18586371     iterations=    14 aa    -0.132547        0.113888        0.890241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10791314     iterations=    10 aa      1.43511        0.869445        -1.48638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10791314     iterations=     9 aa      1.72869       -0.969503         1.64664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27426023     iterations=    11 aa      1.57337       -0.723030        -2.31314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35123899     iterations=    16 aa     0.966802E-01    -2.37962       -0.284980    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37142889     iterations=     9 aa    -0.693718       -0.663947        0.346625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08893188     iterations=    11 aa      1.47974         1.40105        -1.60307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08893188     iterations=    17 aa      2.08897        0.938960        -1.97138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37142889     iterations=     8 aa      2.26665       -0.413535E-01   -0.656340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35114519     iterations=    14 aa     -2.45767        0.795118        -1.07305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29039656     iterations=    19 aa     0.550270         2.35453         1.96586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04786688     iterations=    14 aa      2.41972         1.80831       -0.326480    
guidesymopt> BEST orientation guidesym value     -20.48103413     for aa     0.6634900234        0.8847185244        0.9546828233     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4165213     RMS=    0.4361607838E-02
guidesymcheck> mean and sd:         0.5228838800        0.4664413767 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.0173967785        2.0173967785       -3.7007361972
guidesymcheck> mean and sd:         0.5064763342        0.4514242362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.3101015673        3.5205486782       -3.8498304562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55764 E=    -119.822218293285     steps=  106 RMS= 0.79362E-02 Markov E=    -121.416521301812     t=     3369.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55765 E=    -119.883173879853     steps=   80 RMS= 0.63040E-02 Markov E=    -121.416521301812     t=     3369.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55766 E=    -120.767394922511     steps=   56 RMS= 0.73097E-02 Markov E=    -121.416521301812     t=     3369.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55767 E=    -120.674077922028     steps=   88 RMS= 0.67121E-02 Markov E=    -121.416521301812     t=     3369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55768 E=    -121.415766962407     steps=   53 RMS= 0.79341E-02 Markov E=    -121.416521301812     t=     3369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55769 E=    -119.701015537918     steps=  105 RMS= 0.71304E-02 Markov E=    -121.415766962407     t=     3369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55770 E=    -120.206956759962     steps=   58 RMS= 0.76016E-02 Markov E=    -121.415766962407     t=     3369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55771 E=    -118.811833963013     steps=  131 RMS= 0.75324E-02 Markov E=    -121.415766962407     t=     3369.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55772 E=    -118.751926542289     steps=  178 RMS= 0.71740E-02 Markov E=    -121.415766962407     t=     3370.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55773 E=    -119.215142906090     steps=  134 RMS= 0.66938E-02 Markov E=    -121.415766962407     t=     3370.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55774 E=    -121.416491927241     steps=   62 RMS= 0.50242E-02 Markov E=    -121.415766962407     t=     3370.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55775 E=    -120.232647318378     steps=  128 RMS= 0.70841E-02 Markov E=    -121.416491927241     t=     3370.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55776 E=    -120.640818013252     steps=  145 RMS= 0.65712E-02 Markov E=    -121.416491927241     t=     3370.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55777 E=    -121.415596941510     steps=  148 RMS= 0.77883E-02 Markov E=    -121.416491927241     t=     3370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55778 E=    -119.978258866517     steps=   69 RMS= 0.61475E-02 Markov E=    -121.415596941510     t=     3370.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55779 E=    -120.098528962064     steps=  109 RMS= 0.67329E-02 Markov E=    -121.415596941510     t=     3370.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55780 E=    -120.892145028028     steps=  105 RMS= 0.66497E-02 Markov E=    -121.415596941510     t=     3370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55781 E=    -121.415885424112     steps=   61 RMS= 0.60808E-02 Markov E=    -121.415596941510     t=     3370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55782 E=    -121.414453215344     steps=   87 RMS= 0.74591E-02 Markov E=    -121.415885424112     t=     3370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55783 E=    -120.283126981594     steps=   90 RMS= 0.73135E-02 Markov E=    -121.414453215344     t=     3370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55784 E=    -119.820409027387     steps=   95 RMS= 0.73887E-02 Markov E=    -121.414453215344     t=     3370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55785 E=    -120.312663274624     steps=   57 RMS= 0.78441E-02 Markov E=    -121.414453215344     t=     3370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55786 E=    -121.154799138628     steps=   87 RMS= 0.68818E-02 Markov E=    -121.414453215344     t=     3370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55787 E=    -120.785560676398     steps=  101 RMS= 0.71719E-02 Markov E=    -121.414453215344     t=     3370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55788 E=    -121.414039003324     steps=   47 RMS= 0.73790E-02 Markov E=    -121.414453215344     t=     3370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55789 E=    -119.934247794651     steps=   78 RMS= 0.71550E-02 Markov E=    -121.414039003324     t=     3370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55790 E=    -121.207671344453     steps=  125 RMS= 0.58484E-02 Markov E=    -121.414039003324     t=     3371.0
guidesymopt> initial guidesym value for identity orientation=    -19.98366241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11408604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16498074     iterations=     8 aa     0.754341        0.939617       -0.142174    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11408604     iterations=    10 aa     0.178119E-01    0.131313       -0.769558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03597625     iterations=    13 aa      1.43216       -0.662810         1.75297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15641646     iterations=    15 aa     -1.34033        -1.82769         2.00347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93380189     iterations=     8 aa     -1.52276       -0.862462        0.917103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11408604     iterations=    10 aa      3.04009        0.763328        0.202866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01214129     iterations=     9 aa      1.12695         1.80118         1.69641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11949247     iterations=    13 aa      2.34638         1.12432         1.56611    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.19291933     iterations=    12 aa    -0.939913        0.333948E-01    -1.61989    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58220017     iterations=    18 aa    -0.193813        -1.09228        -1.58433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15171945     iterations=    12 aa     0.198047       -0.803864         2.19372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18598249     iterations=    16 aa     0.120640         1.07908         1.13474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25122894     iterations=     9 aa     0.749720         2.17733        0.717188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16498074     iterations=     8 aa     0.848213        0.862548       -0.318241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18598249     iterations=    15 aa      2.31470        -1.65346         1.58300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31520150     iterations=    12 aa     -1.71059        -1.24518        0.273453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18244094     iterations=     8 aa    -0.231279        -2.44446       -0.556358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89278737     iterations=     7 aa      1.78995        -1.92008       -0.714183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18244094     iterations=     7 aa    -0.880772        0.964870E-01     1.80465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97352359     iterations=    14 aa    -0.508574        -1.46674        -1.11455    
guidesymopt> BEST orientation guidesym value     -20.58220017     for aa    -0.1938125804        -1.092276593        -1.584325295     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2076713     RMS=    0.5848350063E-02
guidesymcheck> mean and sd:         0.4667074255        0.3528676961 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7048967288        1.7048967288       -3.6558591218
guidesymcheck> mean and sd:         0.4837988775        0.3676412828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7961270639        3.1769653898       -3.8366620906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55791 E=    -121.207275586064     steps=   57 RMS= 0.62357E-02 Markov E=    -121.207671344453     t=     3371.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55792 E=    -120.491123701318     steps=  182 RMS= 0.69612E-02 Markov E=    -121.207275586064     t=     3371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55793 E=    -121.207432355846     steps=   61 RMS= 0.64521E-02 Markov E=    -121.207275586064     t=     3371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55794 E=    -120.397585789378     steps=  116 RMS= 0.74198E-02 Markov E=    -121.207432355846     t=     3371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55795 E=    -121.206653431225     steps=   60 RMS= 0.79718E-02 Markov E=    -121.207432355846     t=     3371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55796 E=    -120.902408847353     steps=  100 RMS= 0.61017E-02 Markov E=    -121.206653431225     t=     3371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55797 E=    -119.302539632091     steps=   73 RMS= 0.75961E-02 Markov E=    -121.206653431225     t=     3371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55798 E=    -120.302359745485     steps=   79 RMS= 0.53550E-02 Markov E=    -121.206653431225     t=     3371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55799 E=    -119.270185353206     steps=   87 RMS= 0.71094E-02 Markov E=    -121.206653431225     t=     3371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55800 E=    -119.728983865071     steps=   89 RMS= 0.43966E-02 Markov E=    -121.206653431225     t=     3371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55801 E=    -119.344019624697     steps=   84 RMS= 0.64264E-02 Markov E=    -121.206653431225     t=     3371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55802 E=    -120.869562080922     steps=   74 RMS= 0.78459E-02 Markov E=    -121.206653431225     t=     3371.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55803 E=    -120.798291612130     steps=   81 RMS= 0.49226E-02 Markov E=    -121.206653431225     t=     3371.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55804 E=    -120.046140198903     steps=  116 RMS= 0.78378E-02 Markov E=    -121.206653431225     t=     3371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55805 E=    -118.807041232034     steps=  120 RMS= 0.53394E-02 Markov E=    -121.206653431225     t=     3371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55806 E=    -119.995557636068     steps=  119 RMS= 0.73892E-02 Markov E=    -121.206653431225     t=     3371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55807 E=    -119.519398257953     steps=  110 RMS= 0.62302E-02 Markov E=    -121.206653431225     t=     3371.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55808 E=    -120.055201394856     steps=   89 RMS= 0.66151E-02 Markov E=    -121.206653431225     t=     3371.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55809 E=    -120.811430347362     steps=  111 RMS= 0.63258E-02 Markov E=    -121.206653431225     t=     3372.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55810 E=    -120.169001153831     steps=  140 RMS= 0.61094E-02 Markov E=    -121.206653431225     t=     3372.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55811 E=    -120.995673369542     steps=   89 RMS= 0.76072E-02 Markov E=    -121.206653431225     t=     3372.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55812 E=    -120.315223967209     steps=  105 RMS= 0.66771E-02 Markov E=    -121.206653431225     t=     3372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55813 E=    -120.358328720004     steps=   83 RMS= 0.70656E-02 Markov E=    -121.206653431225     t=     3372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55814 E=    -120.073044793137     steps=  130 RMS= 0.74025E-02 Markov E=    -121.206653431225     t=     3372.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55815 E=    -119.898876461521     steps=  131 RMS= 0.70580E-02 Markov E=    -121.206653431225     t=     3372.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55816 E=    -120.196781934938     steps=  141 RMS= 0.70568E-02 Markov E=    -121.206653431225     t=     3372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55817 E=    -121.023473668591     steps=   69 RMS= 0.61754E-02 Markov E=    -121.206653431225     t=     3372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55818 E=    -119.713955062113     steps=   66 RMS= 0.74872E-02 Markov E=    -121.206653431225     t=     3372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55819 E=    -120.759847100700     steps=   50 RMS= 0.37623E-02 Markov E=    -121.206653431225     t=     3372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55820 E=    -119.947643822987     steps=  123 RMS= 0.60439E-02 Markov E=    -121.206653431225     t=     3372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55821 E=    -120.620337417147     steps=   68 RMS= 0.75756E-02 Markov E=    -121.206653431225     t=     3372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55822 E=    -120.996911744940     steps=   47 RMS= 0.75741E-02 Markov E=    -121.206653431225     t=     3372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55823 E=    -118.638807779810     steps=   94 RMS= 0.72195E-02 Markov E=    -121.206653431225     t=     3372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55824 E=    -120.651277496443     steps=  106 RMS= 0.72246E-02 Markov E=    -121.206653431225     t=     3372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55825 E=    -120.937028782643     steps=   96 RMS= 0.72724E-02 Markov E=    -121.206653431225     t=     3372.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55826 E=    -120.672047241135     steps=  112 RMS= 0.41110E-02 Markov E=    -121.206653431225     t=     3373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55827 E=    -120.592024157825     steps=  116 RMS= 0.69524E-02 Markov E=    -121.206653431225     t=     3373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55828 E=    -120.948061693451     steps=   71 RMS= 0.72438E-02 Markov E=    -121.206653431225     t=     3373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55829 E=    -121.282827197893     steps=   65 RMS= 0.62527E-02 Markov E=    -121.206653431225     t=     3373.1
guidesymopt> initial guidesym value for identity orientation=    -20.02082484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12630613    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97751715     iterations=    11 aa      2.74284       -0.200064         1.00838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40031934     iterations=     7 aa      1.51981         1.65434        0.813683E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10926146     iterations=    17 aa      2.47980         1.22739         1.10697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10188796     iterations=    17 aa     -2.25996         1.50247        -1.02658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03079161     iterations=    10 aa      1.00814        -2.18335         1.68331    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40031934     iterations=    15 aa      1.05031         2.01300        0.361537    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03079161     iterations=    12 aa     0.428818        -2.19422         1.45325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82304045     iterations=    13 aa     0.749970        -1.52072         1.36581    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.40031934     iterations=    13 aa      2.16420        0.734593       -0.453230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09067694     iterations=     9 aa     -2.04278         1.14963        -1.03407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36789376     iterations=    23 aa     0.225307E-01     1.31922        0.974852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98055057     iterations=    11 aa     0.470688        -1.25819        0.818755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10926146     iterations=     9 aa      1.66333         2.69968         1.22204    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57697307     iterations=    19 aa     -2.02898         1.21658        0.993480E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98104841     iterations=    12 aa     0.806878         1.58484         2.16733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10926146     iterations=    10 aa     -2.67416        -1.44404        -1.22452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91798497     iterations=    11 aa     0.369724        0.950245        -1.12874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36789376     iterations=     9 aa      1.21698        0.519072        -1.00188    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98104841     iterations=    18 aa     -1.78732       -0.489978        0.739457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90721405     iterations=     7 aa    -0.976805        0.718678        -1.43797    
guidesymopt> BEST orientation guidesym value     -20.57697307     for aa     -2.028983486         1.216582464        0.9934803975E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2828272     RMS=    0.6252686146E-02
guidesymcheck> mean and sd:         0.4570028451        0.3524466653 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6303812268        1.6303812268       -3.7732037700
      56        1.6531396421        1.6531396421       -3.5856781687
guidesymcheck> suggest replacing atom       56 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55830 E=     -121.2830676841 steps=   50 RMS= 0.66879E-02                               t=     3373.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55831 E=     -119.7371012026 steps=   82 RMS= 0.48144E-02                               t=     3373.2
guidesymcheck> mean and sd:         0.5006255317        0.3858959849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55832 E=    -119.028900676618     steps=   89 RMS= 0.63707E-02 Markov E=    -121.282827197893     t=     3373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55833 E=    -121.283151759880     steps=   59 RMS= 0.65699E-02 Markov E=    -121.282827197893     t=     3373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55834 E=    -120.460218911176     steps=  101 RMS= 0.70328E-02 Markov E=    -121.283151759880     t=     3373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55835 E=    -119.908481210530     steps=   77 RMS= 0.62440E-02 Markov E=    -121.283151759880     t=     3373.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55836 E=    -119.963010652973     steps=  174 RMS= 0.57715E-02 Markov E=    -121.283151759880     t=     3373.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55837 E=    -121.006633967019     steps=   97 RMS= 0.65332E-02 Markov E=    -121.283151759880     t=     3373.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55838 E=    -120.711344137428     steps=  122 RMS= 0.70782E-02 Markov E=    -121.283151759880     t=     3373.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55839 E=    -120.555058169550     steps=   97 RMS= 0.59892E-02 Markov E=    -121.283151759880     t=     3373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55840 E=    -119.861941197569     steps=  135 RMS= 0.63418E-02 Markov E=    -121.283151759880     t=     3373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55841 E=    -121.005887086839     steps=   91 RMS= 0.60161E-02 Markov E=    -121.283151759880     t=     3373.8
guidesymopt> initial guidesym value for identity orientation=    -19.95264827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34931255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82924514     iterations=     9 aa      1.94926         1.19515        -1.70992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06554384     iterations=    10 aa      1.67825         1.58230       -0.120617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06554384     iterations=    17 aa    -0.924098       -0.762704E-01    -1.48075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01640321     iterations=    11 aa     0.448082         2.32542        0.785436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02355057     iterations=     9 aa     0.162833       -0.423856E-01     2.37079    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01640321     iterations=    11 aa    -0.677426       -0.597714        0.180285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92877464     iterations=    17 aa     0.313441        -1.25979        0.605789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99165025     iterations=    17 aa     -1.07360        0.328505         1.95407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06554384     iterations=    19 aa     -2.05006         1.94357         1.25583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82924514     iterations=    18 aa     -1.95712       -0.445752        -2.59896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02527412     iterations=    11 aa      1.16290        0.607006       -0.817163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04638118     iterations=    17 aa     -1.36718       -0.574261         2.41445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09974170     iterations=    16 aa      1.03406       -0.310125        -1.20303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92877464     iterations=     7 aa    -0.153703        -1.26526       -0.206901E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04638118     iterations=     9 aa     0.447260         1.16677        -1.67492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02152093     iterations=     7 aa    -0.549599        0.521626       -0.322677E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01640321     iterations=    13 aa    -0.914610       -0.170559       -0.821310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02152093     iterations=    14 aa    -0.865947       -0.408219         2.22622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06554384     iterations=     7 aa     -1.82521         2.07365         1.21624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70415566     iterations=    12 aa      1.81126        0.791726       -0.216117    
guidesymopt> BEST orientation guidesym value     -20.34931255     for aa    -0.3173093915E-01    -1.122049500        -1.375550868     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0058871     RMS=    0.6016117127E-02
guidesymcheck> mean and sd:         0.5047027918        0.3812501268 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6975101821        1.6975101821       -3.8903798868
guidesymcheck> mean and sd:         0.5328575277        0.4304761782 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.8606059861        3.5581161682       -3.8903798868
      58        1.9387781199        3.2060441282       -3.7785189993
guidesymcheck> suggest replacing atom       58 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55842 E=     -119.7652540100 steps=   79 RMS= 0.78655E-02                               t=     3373.9
guidesymcheck> suggest replacing atom       24 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55843 E=     -120.0700520288 steps=   56 RMS= 0.75424E-02                               t=     3373.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55844 E=    -119.101823878053     steps=  132 RMS= 0.51695E-02 Markov E=    -121.005887086839     t=     3374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55845 E=    -119.856771049470     steps=   68 RMS= 0.32426E-02 Markov E=    -121.005887086839     t=     3374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55846 E=    -120.743162339416     steps=   85 RMS= 0.69390E-02 Markov E=    -121.005887086839     t=     3374.1
guidesymopt> initial guidesym value for identity orientation=    -20.04646542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43872309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13940074     iterations=     9 aa     -1.61460        -1.97944       -0.763302    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49719856     iterations=    13 aa     -1.83379        -2.29120         1.61549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20404941     iterations=     7 aa      1.17597         1.91215        0.445752    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17803263     iterations=     8 aa      1.48799       -0.287907       -0.286284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97867588     iterations=     7 aa     -1.44910        0.474826        -1.59010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26111753     iterations=     9 aa     0.455425         2.60881        0.476470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19841370     iterations=     9 aa    -0.317218        0.696078       -0.705028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17803263     iterations=     9 aa     -1.44888        0.882784       -0.812482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05187898     iterations=    11 aa    -0.294427         2.00496       -0.988862E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17803263     iterations=    11 aa    -0.559500        -1.98445         1.87173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26111753     iterations=    20 aa    -0.734933         2.69054        0.730604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35174922     iterations=    14 aa      1.56448        -1.36447        0.368274    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49719856     iterations=    11 aa     -2.07463        -1.84417         1.56199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19841370     iterations=    15 aa     -2.25937        -1.94949        -1.16732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19841370     iterations=    14 aa     0.708864        0.842220        -2.79627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00695905     iterations=    11 aa    -0.763713         1.58672        0.844436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86139490     iterations=    12 aa    -0.119297        -2.80923        -1.01716    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49719856     iterations=    10 aa      1.22351        0.779517         2.55852    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27291169     iterations=    23 aa      1.71045        -2.25571         1.21027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26111753     iterations=     9 aa     0.409512       -0.680243         2.64434    
guidesymopt> BEST orientation guidesym value     -20.49719856     for aa     -1.833788477        -2.291201428         1.615485129     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7431623     RMS=    0.6938994087E-02
guidesymcheck> mean and sd:         0.5234895079        0.4371249213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.0273637113        2.0273637113       -2.6629044066
guidesymcheck> mean and sd:         0.5162554827        0.4866635830 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0273637113        2.3238315594       -3.5368140376
      58        2.9856823748        4.3764925477       -3.7946799359
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55847 E=     -119.0568290551 steps=   70 RMS= 0.43368E-02                               t=     3374.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55848 E=     -120.1174834291 steps=   89 RMS= 0.59767E-02                               t=     3374.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55849 E=    -120.603437997708     steps=   93 RMS= 0.78011E-02 Markov E=    -120.743162339416     t=     3374.3
guidesymopt> initial guidesym value for identity orientation=    -19.76637010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14176416    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31537248     iterations=     8 aa     0.668149       -0.273637        0.440653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64809021     iterations=    10 aa    -0.945295        0.539824         1.90726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88589920     iterations=     9 aa     0.594145        0.460984        -2.11274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26269096     iterations=    12 aa     -1.23222        -1.96302        -1.16406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81322367     iterations=     6 aa      1.63697        -1.23504       -0.267686E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78925210     iterations=     9 aa    -0.418850         1.35501        0.376438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26269096     iterations=    17 aa      1.99258       -0.897746        0.831068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66235582     iterations=     6 aa     -1.75524        0.616836         1.20114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01248924     iterations=    12 aa     -1.04072         1.09949        -1.04903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10990878     iterations=     7 aa     0.414495        -1.39930         1.12411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81334238     iterations=    17 aa    -0.410129        -1.30226         1.08343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97917794     iterations=    10 aa      1.33887        0.860877         1.01467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98882938     iterations=     7 aa      1.41448       -0.621849        0.133902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13671227     iterations=    12 aa      2.30385        0.541624E-01   -0.855324    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.31537248     iterations=     9 aa     0.646090        0.879206         2.91663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13652258     iterations=     5 aa     -2.62170        -1.54099       -0.237615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64809021     iterations=     8 aa     -2.31280        -1.04966        -1.14424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78925210     iterations=     9 aa     -1.47866        0.728476         1.67492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14176416     iterations=    10 aa    -0.267643       -0.956695         1.77122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26269096     iterations=    12 aa     0.869132         1.00290        -2.05747    
guidesymopt> BEST orientation guidesym value     -20.31537248     for aa     0.6460904404        0.8792055546         2.916629377     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6034380     RMS=    0.7801132702E-02
guidesymcheck> mean and sd:         0.5679568432        0.5061832155 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.1947621137        2.1947621137       -3.5893847062
      39        2.3040438974        2.3040438974       -3.2576821514
guidesymcheck> suggest replacing atom       39 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55850 E=     -120.2265081460 steps=  103 RMS= 0.67895E-02                               t=     3374.3
guidesymcheck> suggest replacing atom        7 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55851 E=     -119.9595954794 steps=  111 RMS= 0.69047E-02                               t=     3374.4
guidesymcheck> mean and sd:         0.5686950297        0.5024744586 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1881174960        2.9855720136       -3.6404245126
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55852 E=    -120.284291435483     steps=  176 RMS= 0.75729E-02 Markov E=    -120.603437997708     t=     3374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55853 E=    -119.734266617022     steps=  156 RMS= 0.78271E-02 Markov E=    -120.603437997708     t=     3374.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55854 E=    -120.606273547561     steps=   96 RMS= 0.52842E-02 Markov E=    -120.603437997708     t=     3374.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55855 E=    -120.218332472315     steps=   62 RMS= 0.78443E-02 Markov E=    -120.606273547561     t=     3374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55856 E=    -119.564833960562     steps=   94 RMS= 0.65569E-02 Markov E=    -120.606273547561     t=     3374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55857 E=    -120.103651543644     steps=  109 RMS= 0.64289E-02 Markov E=    -120.606273547561     t=     3374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55858 E=    -120.859031233445     steps=   65 RMS= 0.79356E-02 Markov E=    -120.606273547561     t=     3374.8
guidesymopt> initial guidesym value for identity orientation=    -19.74169099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39592564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94626216     iterations=     9 aa    -0.228217        0.531665         1.78300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00737258     iterations=     7 aa    -0.813535        0.859662         2.53632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89355573     iterations=     8 aa     0.235646         2.55013        0.214081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89193869     iterations=    18 aa     -1.27232        -1.25144       -0.406554    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39592564     iterations=     7 aa     0.944141        -1.03991         2.66244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32911949     iterations=    13 aa     -1.26877       -0.911844        -2.85726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32911949     iterations=    17 aa    -0.639992         2.08117       -0.452044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19165829     iterations=    11 aa    -0.698283        0.823736        0.464157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01638703     iterations=    11 aa    -0.498290       -0.785259         1.23206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14677399     iterations=    17 aa    -0.943978         2.65107        -1.60627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98065318     iterations=     9 aa      1.55265       -0.603896       -0.276200    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.53792720     iterations=     6 aa     -1.86020        0.517016         1.33639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97087219     iterations=     7 aa    -0.995156        -2.82959       -0.586597E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97087219     iterations=    13 aa    -0.953905        -2.84324       -0.555638E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.39592564     iterations=    18 aa     -1.13212        0.448459        -2.14757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19165829     iterations=    24 aa     -1.01494        0.521973         1.16664    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98065318     iterations=     6 aa     -1.45941       -0.486664        0.821200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00737258     iterations=     7 aa     -2.07375        -1.06473       -0.485999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32911949     iterations=    16 aa     0.708999       -0.705959        0.181043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98065318     iterations=    16 aa      1.66726        0.212578        0.477939    
guidesymopt> BEST orientation guidesym value     -20.39592564     for aa     -1.132120631        0.4484585946        -2.147569198     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8590312     RMS=    0.7935577269E-02
guidesymcheck> mean and sd:         0.4606668144        0.3037636956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6172831759        1.6172831759       -3.6152382490
guidesymcheck> mean and sd:         0.4749216994        0.3225239021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5811549834        3.1984381594       -3.6152382490
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55859 E=    -120.260281865907     steps=  121 RMS= 0.75428E-02 Markov E=    -120.859031233445     t=     3374.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55860 E=    -119.499987279541     steps=  109 RMS= 0.61544E-02 Markov E=    -120.859031233445     t=     3375.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55861 E=    -119.858225587853     steps=   95 RMS= 0.79216E-02 Markov E=    -120.859031233445     t=     3375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55862 E=    -117.806403604914     steps=   91 RMS= 0.71880E-02 Markov E=    -120.859031233445     t=     3375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55863 E=    -120.859547511460     steps=   53 RMS= 0.74218E-02 Markov E=    -120.859031233445     t=     3375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55864 E=    -120.859674751220     steps=   53 RMS= 0.66962E-02 Markov E=    -120.859547511460     t=     3375.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55865 E=    -120.391610623629     steps=  127 RMS= 0.70291E-02 Markov E=    -120.859674751220     t=     3375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55866 E=    -120.076337475056     steps=  149 RMS= 0.63117E-02 Markov E=    -120.859674751220     t=     3375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55867 E=    -120.708388787102     steps=  137 RMS= 0.79478E-02 Markov E=    -120.859674751220     t=     3375.4
guidesymopt> initial guidesym value for identity orientation=    -19.75081845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50709565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33172662     iterations=    17 aa      1.02129       -0.220154         1.26202    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65128962     iterations=     8 aa     -1.69015         1.62899       -0.707076    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50709565     iterations=    21 aa     -2.29825       -0.121408E-01   -0.810779    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33172662     iterations=    10 aa    -0.881178         2.00159       -0.289854    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80937169     iterations=    13 aa     0.673683       -0.331926        -2.82001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10944315     iterations=     6 aa    -0.976080        -2.12003        -1.18706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06486122     iterations=    14 aa     0.216317       -0.960730         1.51291    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50709565     iterations=    14 aa     -2.06092       -0.785998       -0.426383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70469423     iterations=     9 aa      1.96729        0.380947        -1.97982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11420141     iterations=     9 aa     0.746681        -2.84013        -1.26232    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50709565     iterations=    16 aa     0.818490        0.525042       -0.313909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11420141     iterations=    15 aa    -0.834023        0.100474       -0.841590    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50709565     iterations=    22 aa     0.777124        0.579704       -0.184079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74953791     iterations=     9 aa      1.15990         1.49775        -1.00776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95089951     iterations=    14 aa      1.32125       -0.992031E-01     1.95599    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33172662     iterations=    12 aa     -1.69547         1.37552        0.250898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74953791     iterations=    22 aa      2.00917        0.176545         2.47719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83936832     iterations=    15 aa     0.491804         3.22728        0.724857E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08241427     iterations=    35 aa     0.279846        0.949283        -1.90999    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33172662     iterations=    17 aa    -0.851527         2.01633       -0.306914    
guidesymopt> BEST orientation guidesym value     -20.50709565     for aa     -2.060924644       -0.7859982254       -0.4263827115     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7083888     RMS=    0.7947835923E-02
guidesymcheck> mean and sd:         0.4283518640        0.2829771758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.3669590766        1.3669590766       -3.5869482572
guidesymcheck> mean and sd:         0.4203172582        0.2604111641 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55868 E=    -120.417687740998     steps=  107 RMS= 0.72403E-02 Markov E=    -120.708388787102     t=     3375.5
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55869 E=    -119.130861260779     steps=   71 RMS= 0.54288E-02 Markov E=    -120.708388787102     t=     3375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55870 E=    -120.493127319316     steps=   83 RMS= 0.61732E-02 Markov E=    -120.708388787102     t=     3375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55871 E=    -120.693084171420     steps=   86 RMS= 0.78616E-02 Markov E=    -120.708388787102     t=     3375.6
guidesymopt> initial guidesym value for identity orientation=    -20.05238791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57537221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08572675     iterations=     9 aa     -1.43220       -0.636964        0.916029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44309169     iterations=     9 aa     -2.25941        0.271194        0.870237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26023095     iterations=     8 aa    -0.895753E-01     1.06483        -1.20025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26023095     iterations=    15 aa    -0.715369        -2.29385        -1.13304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26023095     iterations=    15 aa      1.27956        -1.72262       -0.121443    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96650049     iterations=    12 aa     0.426215        0.932625        0.915113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03628067     iterations=    10 aa      1.42461        0.242126        0.698293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09292497     iterations=    13 aa     -1.77529        -1.50195       -0.930033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57537221     iterations=    18 aa     -1.10353        0.437067E-01    -1.34264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44309169     iterations=    10 aa     -1.13593         1.81445       -0.142457    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22132682     iterations=    10 aa      1.34471        0.945006        -2.39397    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92506354     iterations=    10 aa     -1.63950        -1.88402        0.817707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03628067     iterations=    14 aa    -0.386163E-01     2.15998        -1.76749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87601915     iterations=     9 aa    -0.390599        -1.21091         2.32227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26023095     iterations=     8 aa     0.221943        -2.22799       -0.732423    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96650049     iterations=    11 aa      1.06590       -0.595186        -2.07522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05332926     iterations=     7 aa    -0.859065        -3.01666        0.109028E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09292497     iterations=     9 aa     0.936521        0.638794        -1.72171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57537221     iterations=    11 aa     0.938186        -1.17341         2.70626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43818872     iterations=    17 aa     -2.55419       -0.270769         1.10984    
guidesymopt> BEST orientation guidesym value     -20.96650049     for aa     0.4262152632        0.9326253133        0.9151130826     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6930842     RMS=    0.7861555565E-02
guidesymcheck> mean and sd:         0.4015782069        0.3688049775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.4362096280        2.4362096280       -3.6199111652
guidesymcheck> mean and sd:         0.4073069777        0.3378775651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4269703846        2.3897814977       -3.3671438491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55872 E=    -119.420735288058     steps=   86 RMS= 0.78340E-02 Markov E=    -120.693084171420     t=     3375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55873 E=    -119.204213966597     steps=  109 RMS= 0.76656E-02 Markov E=    -120.693084171420     t=     3375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55874 E=    -120.494838872355     steps=  100 RMS= 0.53122E-02 Markov E=    -120.693084171420     t=     3375.8
guidesymopt> initial guidesym value for identity orientation=    -19.85631649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99398944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90740515     iterations=    11 aa     -2.33917        -1.97535       -0.421089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17984512     iterations=    15 aa      1.13468        -1.98376        -1.69527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00111324     iterations=    11 aa     -1.46122         2.64934       -0.414315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96066527     iterations=     6 aa    -0.348224        0.553827        0.483433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11383007     iterations=     7 aa     -1.07771        0.721480        0.846744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90740515     iterations=     7 aa     0.317309        0.244558        -2.83451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90010466     iterations=    12 aa     -1.07612       -0.675107       -0.980621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90740515     iterations=    11 aa      2.96198        0.652013        0.405564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89014165     iterations=     8 aa      1.19969         2.42325        0.434599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22949192     iterations=    13 aa     0.946579        0.788701E-03     1.84462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17984512     iterations=    10 aa     0.607419         1.98886         1.33822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96178687     iterations=    25 aa      1.70320        0.599081        -1.72019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05419976     iterations=     7 aa      1.67204        0.550838        0.686113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22949192     iterations=    10 aa      1.02215        0.365772         2.46526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14963263     iterations=     7 aa    -0.806469        0.702968        -2.45638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25730587     iterations=     8 aa      3.11016        0.699984       -0.523272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14963263     iterations=    13 aa      2.08142         1.08319       -0.121155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30687100     iterations=    18 aa     -1.13953       -0.305786E-01    -1.48800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17984512     iterations=    13 aa      1.82195       -0.597652       -0.817277    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99398944     iterations=    10 aa     -2.27554        0.374761       -0.940171    
guidesymopt> BEST orientation guidesym value     -20.99398944     for aa     0.5553125433        0.8513596144        0.5755934517     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4948389     RMS=    0.5312197847E-02
guidesymcheck> mean and sd:         0.4062205842        0.3973982327 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.7814772183        2.7814772183       -3.7368333070
guidesymcheck> mean and sd:         0.4102132479        0.3227845675 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55875 E=    -120.256631334752     steps=   90 RMS= 0.78824E-02 Markov E=    -120.494838872355     t=     3375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55876 E=    -120.329778242478     steps=  176 RMS= 0.78668E-02 Markov E=    -120.494838872355     t=     3376.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55877 E=    -119.606847313546     steps=   68 RMS= 0.59770E-02 Markov E=    -120.494838872355     t=     3376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55878 E=    -119.691240722559     steps=  127 RMS= 0.61176E-02 Markov E=    -120.494838872355     t=     3376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55879 E=    -119.995658364275     steps=  133 RMS= 0.55289E-02 Markov E=    -120.494838872355     t=     3376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55880 E=    -120.306361724419     steps=   90 RMS= 0.66189E-02 Markov E=    -120.494838872355     t=     3376.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55881 E=    -119.119449245293     steps=   61 RMS= 0.58732E-02 Markov E=    -120.494838872355     t=     3376.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55882 E=    -119.562107196689     steps=   84 RMS= 0.72922E-02 Markov E=    -120.494838872355     t=     3376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55883 E=    -120.043740295419     steps=  100 RMS= 0.56605E-02 Markov E=    -120.494838872355     t=     3376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55884 E=    -120.302218561048     steps=   81 RMS= 0.70797E-02 Markov E=    -120.494838872355     t=     3376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55885 E=    -119.410313005374     steps=   99 RMS= 0.68828E-02 Markov E=    -120.494838872355     t=     3376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55886 E=    -119.225405270080     steps=  132 RMS= 0.72080E-02 Markov E=    -120.494838872355     t=     3376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55887 E=    -119.225810882113     steps=  139 RMS= 0.70918E-02 Markov E=    -120.494838872355     t=     3376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55888 E=    -118.798622742580     steps=  129 RMS= 0.77869E-02 Markov E=    -120.494838872355     t=     3376.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55889 E=    -119.680739435682     steps=   81 RMS= 0.75442E-02 Markov E=    -120.494838872355     t=     3376.8
guidesymopt> initial guidesym value for identity orientation=    -19.91510555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94874146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10530256     iterations=    19 aa     -2.23643         1.97058       -0.252826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11631215     iterations=    13 aa      1.48841        0.173637        0.109308E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06416246     iterations=     8 aa    -0.930566         1.07062         1.74661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21695504     iterations=    12 aa     0.369102         2.27845        0.362993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98439723     iterations=    18 aa     0.446906        0.994275        -1.15749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30873839     iterations=    15 aa     -1.04114         2.36121       -0.309832    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94874146     iterations=     8 aa      1.12454       -0.351621        -1.87957    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28348379     iterations=    11 aa     0.812226        -1.91095       -0.447424    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94874146     iterations=     8 aa     -2.10242         1.54402        -1.38182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95793308     iterations=     7 aa     -2.34413        0.952031         1.77429    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94874146     iterations=    16 aa    -0.490290        -2.18252        0.695674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11631215     iterations=    16 aa      1.39630        0.591361        0.468129    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94874146     iterations=     8 aa     -2.16126       -0.473958       -0.595296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17510210     iterations=     9 aa     0.253145         2.84483       -0.210231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34605870     iterations=     6 aa     0.644472       -0.916480        0.161494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98439723     iterations=    12 aa      1.80780        -1.32356        0.831814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17510210     iterations=    11 aa     -2.83635        0.732453        0.369921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34605870     iterations=    15 aa     -2.34710       -0.320629         1.37398    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94874146     iterations=    11 aa      1.12167       -0.518884        -2.10516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48422054     iterations=    10 aa    -0.763779        0.430555        0.552025    
guidesymopt> BEST orientation guidesym value     -20.94874146     for aa    -0.4902902653        -2.182518621        0.6956736801     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6807394     RMS=    0.7544165912E-02
guidesymcheck> mean and sd:         0.4294144440        0.3472235497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5917598907        1.5917598907       -3.1496530646
guidesymcheck> mean and sd:         0.4322300409        0.4113387054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.5791426865        3.3379781771       -3.6543998462
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55890 E=    -120.062965504443     steps=   89 RMS= 0.64960E-02 Markov E=    -119.680739435682     t=     3376.9
guidesymopt> initial guidesym value for identity orientation=    -19.91453574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01622335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90233435     iterations=    14 aa      1.68205        0.702081        0.744794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22432894     iterations=    13 aa      2.34983        0.245406         1.13414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27167308     iterations=    16 aa     0.736783         1.00721        -2.68075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26710034     iterations=    19 aa    -0.176042        -1.23068        -1.56257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30296403     iterations=    10 aa      2.62318        0.531105        0.765206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22432894     iterations=     8 aa    -0.754372        -2.22038        -1.10052    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26684217     iterations=    17 aa    -0.659087        -1.10895        -2.01570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68512684     iterations=     7 aa     -1.19045         1.04846        0.239306    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27366552     iterations=     9 aa      1.54212         1.45226       -0.679690E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01622335     iterations=    10 aa     0.304044        0.953568        0.976708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01831308     iterations=     7 aa      1.18674         2.28827        0.144012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22758759     iterations=    10 aa     -1.30392       -0.773389         2.35174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16255981     iterations=    10 aa     -2.90924       -0.172635        0.115467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23191144     iterations=    11 aa    -0.793297        0.423377        -1.45655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23191144     iterations=    10 aa    -0.706435       -0.424960        0.483817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23277411     iterations=    13 aa    -0.926700        0.652157        0.748858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09942927     iterations=    11 aa     0.164967        -1.29257        0.776944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27366552     iterations=    20 aa      1.33361        -2.79301        -1.62360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22432894     iterations=    16 aa     -1.85919        -1.86159        -1.47070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26710034     iterations=    10 aa     -1.00706        -1.17128        -2.49667    
guidesymopt> BEST orientation guidesym value     -21.01622335     for aa     0.5392638286        0.8022874389        0.4570909156     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0629655     RMS=    0.6495981396E-02
guidesymcheck> mean and sd:         0.4243444730        0.3841534682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.2607813585        2.2607813585       -3.6465088215
guidesymcheck> mean and sd:         0.3932047860        0.3066269636 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55891 E=    -120.746888160301     steps=  113 RMS= 0.65998E-02 Markov E=    -120.062965504443     t=     3377.0
guidesymopt> initial guidesym value for identity orientation=    -19.74641723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60926884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.44694123     iterations=    11 aa     0.510494       -0.758585        -1.89191    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10496457     iterations=     7 aa     0.863794       -0.718360        0.203177    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60926884     iterations=    10 aa     -2.24019       -0.384428       -0.697362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89563437     iterations=     6 aa    -0.426482E-01    0.939418E-01    0.602665E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71814405     iterations=    15 aa      2.13119        0.752220        -2.03198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10496457     iterations=    13 aa     -1.60706         1.23325        0.193801    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60926884     iterations=     5 aa     -2.34337        0.861589        -1.18735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97262662     iterations=    14 aa    -0.289396E-01    0.969408        -1.69517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02163122     iterations=    27 aa      2.39691        0.217096       -0.757549    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03776828     iterations=    11 aa     0.397483         2.52192         1.00889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87780763     iterations=     5 aa     -2.47066        -1.49875        0.658319    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60926884     iterations=     6 aa      1.10519       -0.231901        -1.83478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04489190     iterations=    10 aa     -1.44272       -0.776077        0.573536    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60926884     iterations=     8 aa     0.209550        -2.34381        0.927470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12922771     iterations=     9 aa      1.72499        -1.18900        0.326067E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64822074     iterations=     7 aa    -0.758760        -2.20289         1.78956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05083198     iterations=    11 aa     -1.23541        0.344425        -2.01346    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.60926884     iterations=    10 aa    -0.872873         1.05296         2.61306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70817765     iterations=     8 aa     0.179550        0.286823         2.09092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20034592     iterations=    10 aa    -0.126883         1.31214        -1.24924    
guidesymopt> BEST orientation guidesym value     -20.60926884     for aa     -2.240193108       -0.3844281634       -0.6973618280     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7468882     RMS=    0.6599841564E-02
guidesymcheck> mean and sd:         0.4622434674        0.4115484413 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.4152645759        2.4152645759       -3.4547051882
guidesymcheck> mean and sd:         0.4430508737        0.3763216177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0772048115        4.4924693874       -3.4547051882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55892 E=    -120.441332673284     steps=   78 RMS= 0.68512E-02 Markov E=    -120.746888160301     t=     3377.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55893 E=    -120.680411725390     steps=   76 RMS= 0.55293E-02 Markov E=    -120.746888160301     t=     3377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55894 E=    -119.345558801967     steps=  156 RMS= 0.75681E-02 Markov E=    -120.746888160301     t=     3377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55895 E=    -119.463150355406     steps=  112 RMS= 0.57335E-02 Markov E=    -120.746888160301     t=     3377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55896 E=    -120.053112831622     steps=  131 RMS= 0.63837E-02 Markov E=    -120.746888160301     t=     3377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55897 E=    -118.757364349963     steps=   96 RMS= 0.75532E-02 Markov E=    -120.746888160301     t=     3377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55898 E=    -118.808749986964     steps=  104 RMS= 0.65159E-02 Markov E=    -120.746888160301     t=     3377.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55899 E=    -118.677319664373     steps=   76 RMS= 0.55859E-02 Markov E=    -120.746888160301     t=     3377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55900 E=    -119.724334984640     steps=  116 RMS= 0.60296E-02 Markov E=    -120.746888160301     t=     3377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55901 E=    -120.286444985833     steps=   98 RMS= 0.54472E-02 Markov E=    -120.746888160301     t=     3377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55902 E=    -120.357129834963     steps=   75 RMS= 0.52890E-02 Markov E=    -120.746888160301     t=     3377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55903 E=    -119.696839814655     steps=   89 RMS= 0.71169E-02 Markov E=    -120.746888160301     t=     3377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55904 E=    -120.051212065836     steps=   90 RMS= 0.67501E-02 Markov E=    -120.746888160301     t=     3377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55905 E=    -120.747446165634     steps=   79 RMS= 0.74610E-02 Markov E=    -120.746888160301     t=     3377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55906 E=    -120.407916492598     steps=   64 RMS= 0.63703E-02 Markov E=    -120.747446165634     t=     3377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55907 E=    -119.908073370088     steps=  109 RMS= 0.78704E-02 Markov E=    -120.747446165634     t=     3377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55908 E=    -119.889392300536     steps=  180 RMS= 0.70654E-02 Markov E=    -120.747446165634     t=     3377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55909 E=    -120.986291539352     steps=  160 RMS= 0.77624E-02 Markov E=    -120.747446165634     t=     3378.0
guidesymopt> initial guidesym value for identity orientation=    -19.58908869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48332574    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30358138     iterations=     5 aa    -0.427639         2.07588       -0.562629    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97396057     iterations=    13 aa      2.30449       -0.110826        0.895726    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48332574     iterations=    10 aa     0.568117        0.681713        0.234895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57845001     iterations=     6 aa    -0.293071        0.131147        -3.05100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85382964     iterations=     9 aa    -0.570926        -1.99686        -1.00512    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48332574     iterations=    13 aa     0.312682        0.862187        0.880907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71847561     iterations=    11 aa     0.520753         1.31065         1.35945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97396057     iterations=    16 aa     0.180775         1.09968        -1.59619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95997900     iterations=     9 aa      1.30736       -0.323343        0.395077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96543784     iterations=    10 aa     -1.14163       -0.253470E-02    0.862266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91054830     iterations=    13 aa      1.41162        0.728106        -1.44033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30358138     iterations=    18 aa      1.30749         2.06357        -1.36799    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48332574     iterations=    16 aa     -2.33420       -0.256444       -0.665397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79068918     iterations=     8 aa     0.140049         2.07237         2.11219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94114562     iterations=    16 aa     -1.39360         1.24645       -0.856731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26453460     iterations=    11 aa    -0.458538         2.36520         1.13833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95997900     iterations=     9 aa     -1.65992        -1.35001         1.54707    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.48332574     iterations=    13 aa     0.888588        0.236705       -0.912964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30358138     iterations=     9 aa    -0.833623        -1.13180        -2.28156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96543784     iterations=     9 aa      1.04995         2.55269         1.68845    
guidesymopt> BEST orientation guidesym value     -20.48332574     for aa     0.5681173520        0.6817129978        0.2348951306     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9862915     RMS=    0.7762419255E-02
guidesymcheck> mean and sd:         0.4885568213        0.3412260429 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4781585269        0.3239455825 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55910 E=    -120.988083471760     steps=   73 RMS= 0.45037E-02 Markov E=    -120.986291539352     t=     3378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55911 E=    -120.756835280753     steps=   71 RMS= 0.60420E-02 Markov E=    -120.988083471760     t=     3378.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55912 E=    -120.475828137265     steps=   79 RMS= 0.71353E-02 Markov E=    -120.988083471760     t=     3378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55913 E=    -119.985306021891     steps=   86 RMS= 0.49140E-02 Markov E=    -120.988083471760     t=     3378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55914 E=    -120.987746452167     steps=   75 RMS= 0.70489E-02 Markov E=    -120.988083471760     t=     3378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55915 E=    -119.406293541785     steps=  101 RMS= 0.64860E-02 Markov E=    -120.987746452167     t=     3378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55916 E=    -120.478050502597     steps=  117 RMS= 0.70441E-02 Markov E=    -120.987746452167     t=     3378.4
guidesymopt> initial guidesym value for identity orientation=    -20.15982602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19669326    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49840087     iterations=     8 aa     -2.57544       -0.741039E-01   -0.629631    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92040070     iterations=    13 aa    -0.903393        0.398284         1.82266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17077967     iterations=    11 aa      1.50281        -2.02108       -0.326466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08466175     iterations=     7 aa    -0.954569        0.932411        0.201134    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78863861     iterations=     9 aa     -1.67270         2.50157        -1.43681    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78863861     iterations=    14 aa      2.63827        -1.49282         1.43902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61271135     iterations=     8 aa     0.431157         2.18924        0.787512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36450173     iterations=    13 aa    -0.552415        -1.04825        -1.73698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15784398     iterations=     9 aa      1.35869        -1.40529         1.27707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15474933     iterations=    10 aa      1.87090        -1.00023         1.44881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93012339     iterations=     8 aa     -1.74655        0.271884         1.72605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49840087     iterations=    10 aa     0.345576E-02    0.752735         1.48856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20575314     iterations=    13 aa     -1.13331        -1.23029        -1.28918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17077967     iterations=    12 aa    -0.580430        0.300680        0.117304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86512031     iterations=    11 aa     -1.37011         1.79196         1.05498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26447946     iterations=     9 aa    -0.532600        -1.16772        0.244114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67553221     iterations=    11 aa     -2.30067        0.531917        0.627616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78863861     iterations=    13 aa     -2.25673         1.44974        -1.28919    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78863861     iterations=    15 aa     -2.41537        0.578537        -1.05164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17077967     iterations=     9 aa    -0.576151       -0.744269         2.75825    
guidesymopt> BEST orientation guidesym value     -20.78863861     for aa     -2.256726261         1.449739953        -1.289187659     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4780505     RMS=    0.7044051997E-02
guidesymcheck> mean and sd:         0.4792185770        0.4306850954 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.6050867419        2.6050867419       -3.5108040709
guidesymcheck> mean and sd:         0.4335314023        0.3566154556 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.5411702757        2.2779926854       -3.7329438536
      16        1.6347541948        2.0234902830       -3.8821061790
guidesymcheck> suggest replacing atom       16 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55917 E=     -118.8378638754 steps=   61 RMS= 0.72913E-02                               t=     3378.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55918 E=     -119.6818982215 steps=   91 RMS= 0.67095E-02                               t=     3378.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55919 E=    -119.460690881226     steps=  115 RMS= 0.62086E-02 Markov E=    -120.478050502597     t=     3378.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55920 E=    -119.476375103844     steps=  156 RMS= 0.71140E-02 Markov E=    -120.478050502597     t=     3378.7
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55921 E=    -119.564059570134     steps=   73 RMS= 0.72405E-02 Markov E=    -120.478050502597     t=     3378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55922 E=    -118.765507691500     steps=   80 RMS= 0.60075E-02 Markov E=    -120.478050502597     t=     3378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55923 E=    -119.936634624999     steps=   70 RMS= 0.71779E-02 Markov E=    -120.478050502597     t=     3378.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55924 E=    -119.516972339518     steps=   94 RMS= 0.64644E-02 Markov E=    -120.478050502597     t=     3378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55925 E=    -120.157664877838     steps=   65 RMS= 0.78228E-02 Markov E=    -120.478050502597     t=     3378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55926 E=    -120.796900407105     steps=   76 RMS= 0.69730E-02 Markov E=    -120.478050502597     t=     3378.9
guidesymopt> initial guidesym value for identity orientation=    -20.14382308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23232592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21084597     iterations=    12 aa     -1.87294        -2.25275        0.733750E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82427904     iterations=     9 aa     -1.98313       -0.452088         2.24378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93659489     iterations=     9 aa     0.313920       -0.343349         1.25537    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62746966     iterations=     7 aa     -2.43006        0.246095       -0.920251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52617433     iterations=    11 aa    -0.865522         2.23460         1.28585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17301177     iterations=    15 aa     0.803885         1.47610         1.91846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11657643     iterations=    11 aa     0.548345        -2.09721        -2.06277    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62746966     iterations=    14 aa     -2.43019        0.247983       -0.920916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11657643     iterations=     7 aa    -0.913806         1.64066        -1.83590    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62746966     iterations=    16 aa     -1.17086        0.863177         3.03298    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62746966     iterations=     9 aa     0.910183        0.220322        -1.06988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59546924     iterations=    10 aa     0.214022         1.15390        -1.93644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92813659     iterations=    12 aa     0.909048       -0.235884       -0.112253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91755266     iterations=    19 aa      1.79229        -1.34528        0.913428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11657643     iterations=    12 aa     -1.22740         1.20688        -1.43586    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62746966     iterations=     8 aa     0.819505        0.390361       -0.685887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11657643     iterations=     8 aa     -1.10558        -1.19436         1.06424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52617433     iterations=    12 aa     -1.12843       -0.154384        -1.18380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52617433     iterations=     9 aa     0.811448         1.94812        0.462509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59546924     iterations=    14 aa    -0.885612E-01    -2.36240        -1.00179    
guidesymopt> BEST orientation guidesym value     -20.62746966     for aa     -1.170862333        0.8631766693         3.032984125     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7969004     RMS=    0.6972981106E-02
guidesymcheck> mean and sd:         0.4887186318        0.3927872221 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4925143220        0.4063223643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0976597779        2.1765244271       -3.5558263202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55927 E=    -119.054297542123     steps=   86 RMS= 0.71607E-02 Markov E=    -120.796900407105     t=     3379.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55928 E=    -119.139749955009     steps=   53 RMS= 0.78133E-02 Markov E=    -120.796900407105     t=     3379.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55929 E=    -120.779122057053     steps=  104 RMS= 0.73942E-02 Markov E=    -120.796900407105     t=     3379.1
guidesymopt> initial guidesym value for identity orientation=    -19.94840134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59403956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43959290     iterations=     8 aa    -0.567855       -0.752181        -2.08479    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59403956     iterations=    11 aa      1.58404         1.36163       -0.135181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04389586     iterations=     8 aa     -1.08329       -0.936324E-01     2.08022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79854884     iterations=     8 aa     0.409300        0.289425         2.92406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48670553     iterations=    14 aa     -2.02365        0.505418        0.638185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45617293     iterations=    13 aa     -1.07612       -0.723573         2.29375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48670553     iterations=    18 aa     0.365420        -1.10010       -0.879038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48670553     iterations=    13 aa      1.21138        0.964022         2.45323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22133690     iterations=     9 aa     0.516974       -0.184158        -2.26762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45617293     iterations=    16 aa     -1.10656       -0.266937         1.67947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85000532     iterations=    14 aa     0.117930         2.73867       -0.201702E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59403956     iterations=     9 aa     -1.19938        0.116425        -1.64212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48696304     iterations=    21 aa      1.15112       -0.113608         1.23447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45617293     iterations=     8 aa     -1.10628       -0.474125         1.97408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90830350     iterations=     6 aa    -0.308010         2.94487        -1.16550    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.59403956     iterations=    13 aa     -1.09191         2.18838         1.33509    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80414917     iterations=    10 aa     -1.14153        -1.91881        0.237997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06120263     iterations=     9 aa     0.140309        0.141190        0.383162    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80414917     iterations=     9 aa     -1.96136        -1.08956       -0.338905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87325152     iterations=    11 aa    -0.871263        -1.91436        -1.83749    
guidesymopt> BEST orientation guidesym value     -20.80414917     for aa     -1.141534584        -1.918808818        0.2379970342     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7791221     RMS=    0.7394159415E-02
guidesymcheck> mean and sd:         0.4398622318        0.3759087312 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6421677322        1.6421677322       -3.0221316191
      12        1.6774420436        1.6774420436       -3.3149619907
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55930 E=     -119.8885399616 steps=   66 RMS= 0.71180E-02                               t=     3379.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55931 E=     -119.7019774324 steps=   61 RMS= 0.78644E-02                               t=     3379.2
guidesymcheck> mean and sd:         0.4601953869        0.4158484154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.1338692929        2.2003007056       -3.1223438107
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55932 E=    -120.341083091660     steps=  136 RMS= 0.61218E-02 Markov E=    -120.779122057053     t=     3379.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55933 E=    -119.033520024696     steps=  128 RMS= 0.74231E-02 Markov E=    -120.779122057053     t=     3379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55934 E=    -120.115145165443     steps=  107 RMS= 0.61356E-02 Markov E=    -120.779122057053     t=     3379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55935 E=    -120.276028800806     steps=   79 RMS= 0.68871E-02 Markov E=    -120.779122057053     t=     3379.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55936 E=    -119.144736211271     steps=  113 RMS= 0.76691E-02 Markov E=    -120.779122057053     t=     3379.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55937 E=    -119.749969417315     steps=  118 RMS= 0.67126E-02 Markov E=    -120.779122057053     t=     3379.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55938 E=    -119.933039924586     steps=  125 RMS= 0.76785E-02 Markov E=    -120.779122057053     t=     3379.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55939 E=    -120.779373956402     steps=   95 RMS= 0.64298E-02 Markov E=    -120.779122057053     t=     3379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55940 E=    -118.970483173081     steps=   87 RMS= 0.42657E-02 Markov E=    -120.779373956402     t=     3379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55941 E=    -120.724431498870     steps=  103 RMS= 0.72901E-02 Markov E=    -120.779373956402     t=     3379.9
guidesymopt> initial guidesym value for identity orientation=    -20.16063538    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90633136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38396953     iterations=    10 aa      2.07264        0.751024       -0.744370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25502784     iterations=    10 aa    -0.878791        -2.41685       -0.320608    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08911956     iterations=     9 aa     -1.52804        0.763749       -0.518210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94722580     iterations=    13 aa     0.869906        0.202718        0.148747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05344486     iterations=    12 aa     -2.35021        0.975471         1.24003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91756602     iterations=     7 aa      1.23833       -0.482044        -1.16700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30889987     iterations=     7 aa      1.71342        -1.42807        -1.87983    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90633136     iterations=    13 aa     -2.21528         1.48968        -1.28848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37302932     iterations=    17 aa     -2.19230        -1.07490         1.34690    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90633136     iterations=     9 aa     0.503708        0.772523        0.401122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41098412     iterations=    16 aa      1.01798         1.07325         2.98011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08911956     iterations=    17 aa      1.42169        0.483392        0.722928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43430769     iterations=    18 aa     -1.13280        0.590928        -2.18178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23540749     iterations=    11 aa      1.60417        -2.45385        0.848368E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18381140     iterations=     7 aa      1.29895        -2.05194       -0.326496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08911956     iterations=     6 aa      1.46047       -0.527188E-01    0.133127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89450633     iterations=    18 aa     -1.53173        -1.15731         1.70761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01221257     iterations=    12 aa    -0.721734        -1.99639       -0.937638    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90633136     iterations=     9 aa     0.679514        0.613890       -0.786845E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90050079     iterations=     9 aa    -0.526911         1.14313         2.24370    
guidesymopt> BEST orientation guidesym value     -20.90633136     for aa     0.5037076373        0.7725227950        0.4011220507     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7244315     RMS=    0.7290061038E-02
guidesymcheck> mean and sd:         0.4428688966        0.4095582829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.5903138272        2.5903138272       -3.4284779227
guidesymcheck> mean and sd:         0.4317087011        0.3424547749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5770288702        2.1529275451       -3.3655533165
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55942 E=    -118.729655508171     steps=   70 RMS= 0.69556E-02 Markov E=    -120.724431498870     t=     3379.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55943 E=    -120.724979101151     steps=   72 RMS= 0.59625E-02 Markov E=    -120.724431498870     t=     3380.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55944 E=    -119.018423273772     steps=   76 RMS= 0.60256E-02 Markov E=    -120.724979101151     t=     3380.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55945 E=    -120.709317074485     steps=   87 RMS= 0.67173E-02 Markov E=    -120.724979101151     t=     3380.1
guidesymopt> initial guidesym value for identity orientation=    -20.30370277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33778622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17067130     iterations=    22 aa    -0.152866       -0.608125       -0.866502    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33633241     iterations=    16 aa     -1.35234         1.15033        -1.33142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09644226     iterations=     8 aa     0.842568        -2.22801        -1.67057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23870696     iterations=    23 aa    -0.164246        -1.79488       -0.174362    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53443926     iterations=     7 aa     0.571797       -0.914822       -0.473812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23870696     iterations=    19 aa     -1.37426        0.764215         1.69951    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53443926     iterations=    12 aa     0.395922        -1.02829       -0.817145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33633241     iterations=    16 aa     -1.44491        0.943632        -1.14881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33633241     iterations=    13 aa     0.491469         1.77820         1.71101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50748934     iterations=    23 aa    -0.744749E-01   -0.786866        -1.14158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33633241     iterations=    16 aa     0.352320         1.86345         1.82198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14277797     iterations=     9 aa     -1.66835        0.413246         2.47523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50076341     iterations=    16 aa    -0.890063       -0.517595       -0.355511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25573910     iterations=    25 aa     -1.06517        0.370108E-01     1.20751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35172483     iterations=     8 aa      2.31546         1.40305        -1.67586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34859966     iterations=    23 aa    -0.340989        -3.05708       -0.168184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34859966     iterations=    14 aa    -0.962049E-01     3.21187        0.160153    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33633241     iterations=    13 aa     -1.51366        0.743110       -0.968106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34859966     iterations=    10 aa     -3.18917        0.650185       -0.829860E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22650341     iterations=     6 aa     -1.74573       -0.350483        0.482543    
guidesymopt> BEST orientation guidesym value     -20.53443926     for aa     0.5717974001       -0.9148218544       -0.4738117417     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7093171     RMS=    0.6717311054E-02
guidesymcheck> mean and sd:         0.5415312035        0.4852444074 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.0752235127        2.0752235127       -2.8209943951
       3        2.5616351646        2.5616351646       -3.7404558405
guidesymcheck> suggest replacing atom        3 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55946 E=     -118.9593686859 steps=   87 RMS= 0.72566E-02                               t=     3380.2
guidesymcheck> suggest replacing atom       63 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      55947 E=     -120.0557429419 steps=   80 RMS= 0.76200E-02                               t=     3380.2
guidesymcheck> mean and sd:         0.4861822610        0.3748026827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9048643656        2.4094451208       -3.5447397565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55948 E=    -119.151144648394     steps=   99 RMS= 0.76304E-02 Markov E=    -120.709317074485     t=     3380.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55949 E=    -119.960148070522     steps=  107 RMS= 0.63567E-02 Markov E=    -120.709317074485     t=     3380.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55950 E=    -118.569571316068     steps=   87 RMS= 0.76024E-02 Markov E=    -120.709317074485     t=     3380.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55951 E=    -120.573191660928     steps=   78 RMS= 0.42317E-02 Markov E=    -120.709317074485     t=     3380.4
guidesymopt> initial guidesym value for identity orientation=    -19.90447229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09582684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68013040     iterations=     9 aa     -1.07148         2.62390        0.697149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09142823     iterations=     8 aa      2.24769       -0.397019       -0.996631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64265243     iterations=     7 aa     0.724069        -2.62841       -0.943443    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77631546     iterations=    15 aa     -2.35475        0.632015        -1.12315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97787644     iterations=     6 aa     0.651309E-01    -1.14744        -1.37932    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77631546     iterations=     9 aa    -0.255166         1.10819         1.81079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83501850     iterations=    14 aa      1.60242        -2.16919        -1.16679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09142823     iterations=    21 aa     0.504485         2.14150        0.754690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.57999634     iterations=     8 aa     -1.71350       -0.382455         1.07272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16736302     iterations=     9 aa     -1.98744         1.14314        0.384810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96043923     iterations=    11 aa    -0.643112        0.778964       -0.520022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88584848     iterations=     7 aa     0.221690       -0.163075        0.991689    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86610374     iterations=    13 aa    -0.117252       -0.741599       -0.213349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91242128     iterations=    13 aa     0.390838         1.19295        -1.96849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91253940     iterations=    14 aa    -0.924439         1.89224        -1.77914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16736302     iterations=    15 aa      1.06024        0.356134         2.22871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09142823     iterations=    10 aa      2.15131        -1.17424        -1.30227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96043923     iterations=     8 aa    -0.645568        0.776536       -0.513803    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77631546     iterations=    20 aa     0.800819        -1.65660        -3.27819    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77631546     iterations=    15 aa    -0.682560        -2.11132        0.516187    
guidesymopt> BEST orientation guidesym value     -20.77631546     for aa    -0.6825596514        -2.111318055        0.5161869561     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5731917     RMS=    0.4231728880E-02
guidesymcheck> mean and sd:         0.4040016114        0.3238930013 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7138450547        1.7138450547       -3.4178379702
guidesymcheck> mean and sd:         0.4138079182        0.3372453246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8456313326        1.9497313455       -3.1368031415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55952 E=    -119.836680179603     steps=  130 RMS= 0.79087E-02 Markov E=    -120.573191660928     t=     3380.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55953 E=    -119.158599811341     steps=  103 RMS= 0.76718E-02 Markov E=    -120.573191660928     t=     3380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55954 E=    -119.541196674632     steps=   62 RMS= 0.66138E-02 Markov E=    -120.573191660928     t=     3380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55955 E=    -120.333945426975     steps=  120 RMS= 0.73526E-02 Markov E=    -120.573191660928     t=     3380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55956 E=    -120.086324601865     steps=   64 RMS= 0.79485E-02 Markov E=    -120.573191660928     t=     3380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55957 E=    -119.909571697593     steps=   64 RMS= 0.64648E-02 Markov E=    -120.573191660928     t=     3380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55958 E=    -120.385266602429     steps=   68 RMS= 0.60565E-02 Markov E=    -120.573191660928     t=     3380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55959 E=    -120.560678180288     steps=  107 RMS= 0.54669E-02 Markov E=    -120.573191660928     t=     3380.9
guidesymopt> initial guidesym value for identity orientation=    -20.02720536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47480763    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47480763     iterations=     9 aa    -0.743744       -0.685395       -0.234898E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98511174     iterations=     9 aa     -1.46634        -1.64567        0.615851E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00674821     iterations=    11 aa     0.218008         1.46715       -0.278568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90807254     iterations=    11 aa     0.865490         1.85191         1.81060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91732182     iterations=    15 aa     -2.93721        0.660832        0.329503    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05069678     iterations=     6 aa      1.72892        0.501378       -0.531907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96726588     iterations=    18 aa    -0.234205       -0.631663         1.82916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05069678     iterations=     8 aa     -1.21679       -0.646260       -0.273161    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98511174     iterations=    14 aa     -2.28819       -0.277079       -0.722872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36480123     iterations=    12 aa    -0.964988         2.05818       -0.257742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20017226     iterations=    19 aa      2.22990        0.883115         1.09429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00674821     iterations=     8 aa     -1.97755       -0.636514        -1.81403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77488082     iterations=     8 aa    -0.358789        -1.69195         2.51571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94189443     iterations=     8 aa     -1.56268       -0.225002         1.66928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36480123     iterations=     8 aa     0.624556         2.37898       -0.935419    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98511174     iterations=     8 aa     -2.27642       -0.321002       -0.702944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32088269     iterations=    10 aa      1.66814         2.10517       -0.936148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47480763     iterations=    10 aa     0.532948         2.13954        0.658019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82802119     iterations=    10 aa    -0.145373        0.437477       -0.307761    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98511174     iterations=    16 aa     0.968428        -2.33627         1.18303    
guidesymopt> BEST orientation guidesym value     -20.98511174     for aa     0.9684281342        -2.336265376         1.183033197     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5606782     RMS=    0.5466946859E-02
guidesymcheck> mean and sd:         0.4327150705        0.3950820791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8100498554        1.8100498554       -3.3769012385
guidesymcheck> mean and sd:         0.4097355049        0.3781884882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9621997662        1.9670553360       -3.2681477453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55960 E=    -119.475207790895     steps=  106 RMS= 0.70167E-02 Markov E=    -120.560678180288     t=     3381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55961 E=    -120.559847390031     steps=   58 RMS= 0.67246E-02 Markov E=    -120.560678180288     t=     3381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55962 E=    -120.560790333739     steps=   67 RMS= 0.54720E-02 Markov E=    -120.559847390031     t=     3381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55963 E=    -120.887026172118     steps=   64 RMS= 0.73640E-02 Markov E=    -120.560790333739     t=     3381.1
guidesymopt> initial guidesym value for identity orientation=    -20.18011000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37982073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95678785     iterations=    13 aa     0.765945       -0.887749E-01   -0.574203    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47456099     iterations=    10 aa      1.02285       -0.237791        0.979883    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47456099     iterations=     7 aa     -1.82717         1.12945        0.248418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46423314     iterations=    11 aa    -0.963775        -1.06713         2.75379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28417211     iterations=     9 aa     -2.03989        0.115445         2.28783    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28417211     iterations=     7 aa      1.64406        -1.02134         1.47256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20054386     iterations=    13 aa     -1.02474         1.67560        -1.65484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20054386     iterations=     7 aa    -0.355340        -2.02313         1.82167    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07349039     iterations=    10 aa     0.919407E-01    0.478139        -1.23342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90723743     iterations=     8 aa    -0.555822        0.104110E-01   -0.524010    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47456099     iterations=    11 aa     -2.26761        0.406567E-01    0.846571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29250465     iterations=    22 aa     0.848497       -0.171274         1.73963    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00837739     iterations=    17 aa      1.00587        0.211277        -1.03898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75557771     iterations=    12 aa      1.51382        -2.63261        -1.57136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46423314     iterations=     7 aa      2.31232        0.718744         1.07465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46423314     iterations=     7 aa     -1.03160       -0.830387         2.49647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28417211     iterations=    12 aa     0.544249         1.38162       -0.599656    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46423314     iterations=    16 aa     -1.03885       -0.797812         2.45845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47456099     iterations=    15 aa     0.695136       -0.724460       -0.732795E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00837739     iterations=     8 aa     -1.59643        -1.46191       -0.378304E-01
guidesymopt> BEST orientation guidesym value     -21.00837739     for aa      1.005868096        0.2112765120        -1.038980910     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8870262     RMS=    0.7364042167E-02
guidesymcheck> mean and sd:         0.4176688890        0.3425420591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7975557041        1.7975557041       -3.2305989501
guidesymcheck> mean and sd:         0.4415504844        0.3743463699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6694580973        1.6841917690       -3.2214485840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55964 E=    -120.549112478515     steps=   73 RMS= 0.65760E-02 Markov E=    -120.887026172118     t=     3381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55965 E=    -120.888018339529     steps=   55 RMS= 0.52690E-02 Markov E=    -120.887026172118     t=     3381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55966 E=    -120.330258162425     steps=   89 RMS= 0.77927E-02 Markov E=    -120.888018339529     t=     3381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55967 E=    -120.532209233203     steps=  110 RMS= 0.50803E-02 Markov E=    -120.888018339529     t=     3381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55968 E=    -120.887602816893     steps=   82 RMS= 0.63979E-02 Markov E=    -120.888018339529     t=     3381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55969 E=    -119.770339457953     steps=  141 RMS= 0.76413E-02 Markov E=    -120.887602816893     t=     3381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55970 E=    -119.678724481834     steps=   96 RMS= 0.58204E-02 Markov E=    -120.887602816893     t=     3381.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55971 E=    -119.579461537785     steps=   96 RMS= 0.63308E-02 Markov E=    -120.887602816893     t=     3381.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55972 E=    -120.784000190444     steps=   61 RMS= 0.70016E-02 Markov E=    -120.887602816893     t=     3381.6
guidesymopt> initial guidesym value for identity orientation=    -20.09877040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14166439    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19252003     iterations=     9 aa     0.226736        0.764308E-01    -1.86671    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28907954     iterations=    12 aa     -2.35701       -0.230240         1.23461    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55164447     iterations=    10 aa     0.863270E-01    -1.06471        -1.35178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34050474     iterations=     4 aa    -0.551387        -1.91043         1.72257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24320865     iterations=    13 aa    -0.714084        -2.81752       -0.441238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10469386     iterations=     9 aa    -0.733956        0.965851        0.505055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11892901     iterations=     7 aa      1.35298       -0.310502        0.559664E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01759349     iterations=    13 aa    -0.716814E-01     2.92041        0.689446    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76761450     iterations=    13 aa    -0.866817       -0.625985       -0.384724    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24320865     iterations=     8 aa      2.72162         1.23483        0.522177    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76761450     iterations=    11 aa     0.842701E-01     2.19097        0.823433    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91964777     iterations=    10 aa     0.916169E-01     1.05876         1.25837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55164447     iterations=    11 aa     -2.30683       -0.786517         1.14474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76761450     iterations=    12 aa      2.25151       -0.305705E-01   -0.994861    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91964777     iterations=    11 aa    -0.229404         1.12506         1.77127    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91964777     iterations=    16 aa    -0.226180        -2.24949        0.759722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34050474     iterations=     7 aa    -0.611022         2.03370        -1.94356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12990853     iterations=     9 aa    -0.788075         2.29217        0.525484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95628478     iterations=    10 aa     -2.12784         1.27266       -0.330899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76761450     iterations=    23 aa     -1.21185        0.115059        -1.66570    
guidesymopt> BEST orientation guidesym value     -20.91964777     for aa    -0.2294039590         1.125061523         1.771268934     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7840002     RMS=    0.7001574430E-02
guidesymcheck> mean and sd:         0.4380377162        0.3147071737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4732333846        1.4732333846       -3.2387600776
guidesymcheck> mean and sd:         0.4558365245        0.3672402546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.9389467502        2.7615004281       -3.5815431621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55973 E=    -120.784752887386     steps=   55 RMS= 0.76784E-02 Markov E=    -120.784000190444     t=     3381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55974 E=    -120.054294787464     steps=   70 RMS= 0.70929E-02 Markov E=    -120.784752887386     t=     3381.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55975 E=    -120.044788562633     steps=   88 RMS= 0.66446E-02 Markov E=    -120.784752887386     t=     3381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55976 E=    -120.597922570724     steps=  101 RMS= 0.55595E-02 Markov E=    -120.784752887386     t=     3381.8
guidesymopt> initial guidesym value for identity orientation=    -20.63739363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79972905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71900270     iterations=     7 aa      1.26051        -1.06004        -1.31477    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02436203     iterations=    13 aa      1.18034        0.602112         2.30296    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15168296     iterations=    10 aa     0.989153        0.155282        -1.48797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69937027     iterations=    13 aa     -1.09661        0.953921         1.27994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37354265     iterations=    10 aa     -1.86961        -1.14707        -2.17419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02436203     iterations=    11 aa    -0.510899        -1.14974        -2.09157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79972905     iterations=    11 aa     0.923586         1.84553        0.568881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69937027     iterations=    14 aa    -0.540491         1.24095        0.543409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61284300     iterations=    15 aa     0.770158         1.43991         2.08108    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15168296     iterations=    10 aa    -0.406949        -2.24382        0.462175    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15168296     iterations=    21 aa     0.595612        0.680536       -0.201415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02436203     iterations=     9 aa    -0.820170         1.99873       -0.421239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23189279     iterations=    15 aa    -0.305745         1.47565         1.24869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79972905     iterations=    14 aa    -0.386263        -1.12117         1.03754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37354265     iterations=    21 aa     -1.88144       -0.221068         1.76230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34916376     iterations=     9 aa     -2.15555        0.161274       -0.338120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61284300     iterations=     7 aa     0.780769        -1.17845        -1.36578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02436203     iterations=    15 aa     0.617186E-01    -1.08804        -1.25803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78510048     iterations=    14 aa      1.04980        0.182004         2.48697    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87908568     iterations=     9 aa    -0.656548       -0.889897        0.399809E-02
guidesymopt> BEST orientation guidesym value     -21.15168296     for aa     0.9891527978        0.1552824482        -1.487974189     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5979226     RMS=    0.5559471032E-02
guidesymcheck> mean and sd:         0.4373440459        0.3288900859 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4842039165        0.4094835267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8736918885        3.0309408336       -3.4147921995
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55977 E=    -119.340624838548     steps=   71 RMS= 0.76310E-02 Markov E=    -120.597922570724     t=     3381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55978 E=    -120.806122799024     steps=   62 RMS= 0.61338E-02 Markov E=    -120.597922570724     t=     3381.9
guidesymopt> initial guidesym value for identity orientation=    -20.54976399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92765263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28108542     iterations=     8 aa      1.29505         2.41063        0.610232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69888046     iterations=    13 aa     -1.74459         1.62583        0.398640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62541748     iterations=     9 aa     0.960192E-01    -2.21895         2.10059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70099327     iterations=    10 aa      1.62686        -1.43782         2.73384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64326339     iterations=     8 aa     -1.15737        0.943288         1.38364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70099327     iterations=     6 aa      1.94458       -0.318733        -1.08199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87491745     iterations=    10 aa      2.02269         1.75109         1.31383    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58539628     iterations=    12 aa      1.30613        0.429357        0.900515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37567228     iterations=     7 aa    -0.725711         1.35269        -1.44298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70099327     iterations=    16 aa      1.40302        -2.08956        -1.94880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62541748     iterations=     7 aa     0.431716         1.83292         1.87611    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17209286     iterations=    13 aa     0.557001        -2.34885         1.10079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10080305     iterations=    12 aa    -0.788404       -0.307280E-02    0.326931E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17209286     iterations=     8 aa     -1.11732        -1.87074        0.296484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44307516     iterations=     7 aa     0.588565E-01    -2.02787       -0.758294E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62541748     iterations=    10 aa      1.00904        -1.47326        -1.65759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69850004     iterations=    15 aa     0.249999        -1.63329        0.249885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67047427     iterations=    14 aa    -0.245158       -0.117507         2.35211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96017120     iterations=    14 aa     0.141438        -1.04415        -1.00441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67047427     iterations=    24 aa     0.153322E-01    0.244122        -1.79020    
guidesymopt> BEST orientation guidesym value     -21.17209286     for aa     0.5570011382        -2.348847362         1.100788889     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8061228     RMS=    0.6133807126E-02
guidesymcheck> mean and sd:         0.4370849882        0.3549994494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1400071287        2.1400071287       -3.3968512404
guidesymcheck> mean and sd:         0.4188150144        0.2903983007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3377648073        1.8757336612       -3.0180180095
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55979 E=    -119.234652678667     steps=   96 RMS= 0.72435E-02 Markov E=    -120.806122799024     t=     3382.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55980 E=    -119.899726352736     steps=  114 RMS= 0.65027E-02 Markov E=    -120.806122799024     t=     3382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55981 E=    -119.861900821433     steps=   89 RMS= 0.75545E-02 Markov E=    -120.806122799024     t=     3382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55982 E=    -120.805753692064     steps=   80 RMS= 0.66538E-02 Markov E=    -120.806122799024     t=     3382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55983 E=    -118.514883988854     steps=   87 RMS= 0.64576E-02 Markov E=    -120.805753692064     t=     3382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55984 E=    -119.718845789164     steps=   95 RMS= 0.37822E-02 Markov E=    -120.805753692064     t=     3382.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55985 E=    -119.911924704599     steps=   76 RMS= 0.60653E-02 Markov E=    -120.805753692064     t=     3382.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55986 E=    -120.431224878488     steps=   68 RMS= 0.69428E-02 Markov E=    -120.805753692064     t=     3382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55987 E=    -119.277972269748     steps=   73 RMS= 0.78820E-02 Markov E=    -120.805753692064     t=     3382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55988 E=    -120.019813277753     steps=   93 RMS= 0.61436E-02 Markov E=    -120.805753692064     t=     3382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55989 E=    -120.805941596445     steps=   63 RMS= 0.62205E-02 Markov E=    -120.805753692064     t=     3382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55990 E=    -120.805723928370     steps=   66 RMS= 0.75229E-02 Markov E=    -120.805941596445     t=     3382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55991 E=    -120.383013198146     steps=  102 RMS= 0.68891E-02 Markov E=    -120.805723928370     t=     3382.6
guidesymopt> initial guidesym value for identity orientation=    -20.61265858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84804551    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23478935     iterations=     6 aa     -2.31613        0.267881E-01   -0.889566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24252809     iterations=     7 aa    -0.321971        0.480402       -0.950109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00647673     iterations=    11 aa     0.854850         2.42626        -1.27456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54799770     iterations=    10 aa     -2.36543        -1.31949       -0.309890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86972552     iterations=    13 aa     -1.09535       -0.207471         1.39746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59612808     iterations=     6 aa    -0.395541         1.99614        -2.06210    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23478935     iterations=    13 aa     0.309052        -2.33621        0.985388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86972552     iterations=    25 aa      1.82073        -1.09906        0.488268E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59612808     iterations=     9 aa      1.30579         1.08766         1.02601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86972552     iterations=    19 aa    -0.399412E-01     1.17150        -1.71699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68617294     iterations=     7 aa    -0.105295        0.237329       -0.577630    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68617294     iterations=    21 aa    -0.222308E-03    0.278566        -1.40611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46963886     iterations=    14 aa     -1.60381       -0.157432E-01     2.61113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59612808     iterations=     9 aa     -1.28709         1.03586        -1.09757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86972552     iterations=    17 aa    -0.966494       -0.995264         2.45092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46963886     iterations=     9 aa      1.29072        -1.68734        0.733769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71747749     iterations=     8 aa     -1.41456         1.93773        0.215860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52895178     iterations=     6 aa      1.19375        0.634381         1.11557    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23478935     iterations=    15 aa     0.677807        0.703297        0.137967E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76579484     iterations=    13 aa    -0.829960         1.39270        0.834579    
guidesymopt> BEST orientation guidesym value     -21.23478935     for aa     0.6778073371        0.7032972756        0.1379674584E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3830132     RMS=    0.6889146484E-02
guidesymcheck> mean and sd:         0.4032946983        0.2806625628 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4352518579        0.3842090909 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.5149769107        3.6827523439       -3.4263811633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55992 E=    -119.556672597239     steps=   94 RMS= 0.74175E-02 Markov E=    -120.383013198146     t=     3382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55993 E=    -120.188313357105     steps=  123 RMS= 0.60925E-02 Markov E=    -120.383013198146     t=     3382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55994 E=    -119.167576137878     steps=   89 RMS= 0.68708E-02 Markov E=    -120.383013198146     t=     3382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55995 E=    -119.410378934447     steps=   79 RMS= 0.79541E-02 Markov E=    -120.383013198146     t=     3382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55996 E=    -120.022867418918     steps=  191 RMS= 0.62483E-02 Markov E=    -120.383013198146     t=     3382.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55997 E=    -119.369719653140     steps=   63 RMS= 0.54090E-02 Markov E=    -120.383013198146     t=     3383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55998 E=    -119.428165466856     steps=   82 RMS= 0.63180E-02 Markov E=    -120.383013198146     t=     3383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      55999 E=    -119.823498484227     steps=  130 RMS= 0.73381E-02 Markov E=    -120.383013198146     t=     3383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56000 E=    -119.962603726812     steps=  119 RMS= 0.65306E-02 Markov E=    -120.383013198146     t=     3383.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56001 E=    -120.185883410798     steps=   66 RMS= 0.72815E-02 Markov E=    -120.383013198146     t=     3383.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56002 E=    -119.539175523713     steps=  173 RMS= 0.76216E-02 Markov E=    -120.383013198146     t=     3383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56003 E=    -119.787441398194     steps=   86 RMS= 0.70265E-02 Markov E=    -120.383013198146     t=     3383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56004 E=    -119.626183964987     steps=   92 RMS= 0.79008E-02 Markov E=    -120.383013198146     t=     3383.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56005 E=    -119.610716673255     steps=  103 RMS= 0.70206E-02 Markov E=    -120.383013198146     t=     3383.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56006 E=    -119.693271800169     steps=   71 RMS= 0.61732E-02 Markov E=    -120.383013198146     t=     3383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56007 E=    -119.330843422782     steps=  112 RMS= 0.71634E-02 Markov E=    -120.383013198146     t=     3383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56008 E=    -120.113792531214     steps=  100 RMS= 0.77654E-02 Markov E=    -120.383013198146     t=     3383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56009 E=    -120.016043815991     steps=  140 RMS= 0.79416E-02 Markov E=    -120.383013198146     t=     3383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56010 E=    -119.212350204061     steps=  113 RMS= 0.76722E-02 Markov E=    -120.383013198146     t=     3383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56011 E=    -119.898071726107     steps=   69 RMS= 0.77972E-02 Markov E=    -120.383013198146     t=     3383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56012 E=    -120.685382785103     steps=   67 RMS= 0.72939E-02 Markov E=    -120.383013198146     t=     3383.8
guidesymopt> initial guidesym value for identity orientation=    -20.39044792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86080533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47243888     iterations=     6 aa     0.835433        0.972146        -1.24331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81719288     iterations=     7 aa     0.112004         2.44736       -0.418162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76827031     iterations=     6 aa    -0.760998         1.48798        0.524209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76827031     iterations=    19 aa      1.64572         1.05406        -1.64047    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24078826     iterations=    11 aa     -2.32817       -0.481027        0.770371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86080533     iterations=     7 aa     0.867086         2.01240        0.360372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86080533     iterations=    17 aa    -0.597474         2.31595         1.04739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82745089     iterations=    10 aa    -0.143827        -2.91903       -0.270431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30929848     iterations=     9 aa      1.82304         1.47366        -2.23593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05527446     iterations=    11 aa      1.23369       -0.598515        -2.61505    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82745089     iterations=    22 aa     0.123475        0.311657        -2.09358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04640770     iterations=     8 aa     0.582399         1.18016        -2.44181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86080533     iterations=     8 aa     -2.79348         1.24048         1.54191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66411101     iterations=     8 aa     -1.08983         1.08633        -1.82548    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24078826     iterations=    23 aa     0.840747       -0.307356        0.359906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82745089     iterations=    12 aa     0.110302        0.311708        -2.02011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47243888     iterations=     8 aa    -0.645554         1.05972        0.952607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05527446     iterations=    11 aa     0.619022        -2.25484        0.896461    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30929848     iterations=     8 aa    -0.804964        -1.68543        -1.81790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76827031     iterations=    19 aa    -0.434747         1.59087        0.211583    
guidesymopt> BEST orientation guidesym value     -21.24078826     for aa     0.8407467152       -0.3073556668        0.3599060096     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6853828     RMS=    0.7293875683E-02
guidesymcheck> mean and sd:         0.4446863472        0.4548781591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.8999040373        1.8999040373       -3.9012049227
      12        2.4399891436        2.4399891436       -3.4670043575
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56013 E=     -119.8053495220 steps=   80 RMS= 0.46708E-02                               t=     3383.9
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56014 E=     -119.1521010977 steps=   67 RMS= 0.77838E-02                               t=     3383.9
guidesymcheck> mean and sd:         0.4444421754        0.3961022937 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56015 E=    -117.904661751424     steps=   84 RMS= 0.76307E-02 Markov E=    -120.685382785103     t=     3384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56016 E=    -120.687540807148     steps=   68 RMS= 0.79440E-02 Markov E=    -120.685382785103     t=     3384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56017 E=    -120.687604966538     steps=   66 RMS= 0.66207E-02 Markov E=    -120.687540807148     t=     3384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56018 E=    -120.597009458712     steps=   58 RMS= 0.75978E-02 Markov E=    -120.687604966538     t=     3384.1
guidesymopt> initial guidesym value for identity orientation=    -20.19008484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73971148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64971031     iterations=    11 aa      1.56919        -1.01738         1.52278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12659643     iterations=     7 aa     0.208681         1.75702        -1.36260    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73971148     iterations=     9 aa    -0.154994        -1.02354         1.06369    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79323631     iterations=    10 aa    -0.698145         1.00145         2.11733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64971031     iterations=    12 aa    -0.405844        -1.57958       -0.339381    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95987104     iterations=    21 aa      2.28825        0.536448E-01    0.722436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59706982     iterations=    16 aa     0.618496       -0.424857         1.07080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56124578     iterations=    15 aa      1.02512         2.19205       -0.119314    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95987104     iterations=    10 aa     -1.01709       -0.123041E-01     1.19036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59431570     iterations=    12 aa      1.66619         1.00493       -0.164645    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12449568     iterations=    19 aa     0.690254       -0.526410       -0.280436    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12449568     iterations=    15 aa     -1.24051        -2.61967         1.33575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23185573     iterations=    12 aa    -0.417692        -1.92848         1.79237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20733037     iterations=    14 aa      2.49637         1.30273       -0.701353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15164457     iterations=    13 aa      1.52781        0.168333E-01    -1.00334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79323631     iterations=     7 aa     0.714749        0.679954       -0.451450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14792451     iterations=     8 aa      1.29922         2.71941       -0.498540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77808781     iterations=    16 aa      1.04211       -0.379180         1.07579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79323631     iterations=    20 aa      2.81463       -0.979381         1.54272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79323631     iterations=    22 aa     -1.90251        -1.13325       -0.532109    
guidesymopt> BEST orientation guidesym value     -21.12449568     for aa     -1.240512914        -2.619674265         1.335748251     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5970095     RMS=    0.7597771065E-02
guidesymcheck> mean and sd:         0.4449724358        0.4129303013 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.8972318115        1.8972318115       -3.8384617076
      12        1.9877918728        1.9877918728       -3.4314598561
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56019 E=     -119.1458649782 steps=   95 RMS= 0.77766E-02                               t=     3384.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56020 E=     -120.1368335431 steps=   67 RMS= 0.78016E-02                               t=     3384.2
guidesymcheck> mean and sd:         0.4587475669        0.4958692859 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.9631384090        2.6743302074       -3.3983073660
      55        2.1457861817        4.0430179933       -2.9592539805
      12        2.8297416868        4.8175335596       -3.6100268160
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56021 E=     -119.2963981123 steps=   94 RMS= 0.65383E-02                               t=     3384.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56022 E=     -119.7730086886 steps=  117 RMS= 0.71787E-02                               t=     3384.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56023 E=    -120.026657370619     steps=   84 RMS= 0.79742E-02 Markov E=    -120.597009458712     t=     3384.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56024 E=    -120.539330900432     steps=   81 RMS= 0.78665E-02 Markov E=    -120.597009458712     t=     3384.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56025 E=    -120.687017162174     steps=   77 RMS= 0.73468E-02 Markov E=    -120.597009458712     t=     3384.5
guidesymopt> initial guidesym value for identity orientation=    -20.45568789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00836518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74137942     iterations=     8 aa     -1.28626       -0.191855       -0.271932    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00836518     iterations=     7 aa     -1.05183       -0.102594        -1.31406    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98015106     iterations=    13 aa      1.09762        0.625440E-01    -1.71875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00154594     iterations=    11 aa     0.123356        -1.13197         1.82036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79626871     iterations=    16 aa    -0.217602E-01    0.330853        -1.07917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93538175     iterations=    10 aa    -0.642127        0.992091         2.43132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62689989     iterations=     8 aa     -1.27637         1.33125       -0.801262    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79626871     iterations=    18 aa     0.367496        0.297532        -2.96466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68853736     iterations=    10 aa     0.688455        -1.55088        0.688141    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18409894     iterations=    19 aa     -1.87828         1.27069       -0.832839E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71033873     iterations=    15 aa     0.865879         1.51971       -0.986490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98015106     iterations=     7 aa     -2.43216        0.645738E-01    -1.07457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74137942     iterations=    24 aa     0.577675        -1.80799         2.50797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79626871     iterations=    12 aa    -0.356449        0.347637E-01     1.71127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00154594     iterations=    14 aa    -0.913383       -0.364281       -0.548845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45500120     iterations=    13 aa     -2.26583       -0.926227        -1.86647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00154594     iterations=    14 aa    -0.588808       -0.782245        0.455484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79626871     iterations=     6 aa    -0.222069E-01    0.330740        -1.07647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63791129     iterations=     7 aa    -0.745779       -0.349425        -1.57628    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18409894     iterations=    13 aa     0.927423        0.345555         1.62076    
guidesymopt> BEST orientation guidesym value     -21.18409894     for aa     -1.878284323         1.270690932       -0.8328386525E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6870172     RMS=    0.7346755169E-02
guidesymcheck> mean and sd:         0.4626072431        0.4206699023 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.8784774807        1.8784774807       -3.4607556167
      55        1.9778101999        1.9778101999       -3.9145706631
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56026 E=     -119.9346432175 steps=   35 RMS= 0.61088E-02                               t=     3384.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56027 E=     -119.0282574894 steps=   71 RMS= 0.77548E-02                               t=     3384.6
guidesymcheck> mean and sd:         0.4789507426        0.4964867388 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        2.0594033875        4.0372135873       -3.5693971801
      12        2.7961061003        4.6745835810       -2.2347343849
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56028 E=     -119.8046301397 steps=   85 RMS= 0.60654E-02                               t=     3384.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56029 E=     -119.4560803894 steps=   74 RMS= 0.72559E-02                               t=     3384.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56030 E=    -118.962702568663     steps=  118 RMS= 0.61641E-02 Markov E=    -120.687017162174     t=     3384.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56031 E=    -118.314545492801     steps=   81 RMS= 0.66572E-02 Markov E=    -120.687017162174     t=     3384.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56032 E=    -119.597897832727     steps=   87 RMS= 0.65536E-02 Markov E=    -120.687017162174     t=     3384.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56033 E=    -119.919513864960     steps=  115 RMS= 0.73885E-02 Markov E=    -120.687017162174     t=     3384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56034 E=    -119.709093330702     steps=   73 RMS= 0.75729E-02 Markov E=    -120.687017162174     t=     3385.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56035 E=    -120.689148970776     steps=   74 RMS= 0.61826E-02 Markov E=    -120.687017162174     t=     3385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56036 E=    -120.121373915089     steps=  112 RMS= 0.66771E-02 Markov E=    -120.689148970776     t=     3385.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56037 E=    -120.176128229795     steps=   93 RMS= 0.71120E-02 Markov E=    -120.689148970776     t=     3385.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56038 E=    -120.037171749272     steps=  106 RMS= 0.74350E-02 Markov E=    -120.689148970776     t=     3385.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56039 E=    -120.406999427828     steps=   70 RMS= 0.71725E-02 Markov E=    -120.689148970776     t=     3385.2
guidesymopt> initial guidesym value for identity orientation=    -20.47052695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92901930    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13728020     iterations=     8 aa    -0.971989        0.167080        0.938069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69433097     iterations=    11 aa    -0.695857E-01     2.17445        -1.69350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89388656     iterations=    11 aa     -2.03852        0.659631        0.750374    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26923618     iterations=    13 aa     0.899357        0.536508         1.89333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13302529     iterations=    14 aa     -1.69831        -1.34307       -0.345012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13728020     iterations=    14 aa    -0.704835        -2.42026        -1.19150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97335917     iterations=    17 aa     0.583168         2.21257        0.531739    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26923618     iterations=    18 aa     0.873166       -0.189345        0.509848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59949588     iterations=    15 aa     -1.50682        0.846764        -1.02324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59949588     iterations=     9 aa     -1.59723       -0.301074        0.353426E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97335917     iterations=    12 aa    -0.451946       -0.797578        0.442774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48417780     iterations=     6 aa      2.82075       -0.577257        0.817973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53084561     iterations=     9 aa      2.51439       -0.364766         1.59168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13728020     iterations=    13 aa      1.46715        -1.64022       -0.181689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88273261     iterations=    10 aa      1.13100         2.34614       -0.721691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13302529     iterations=    10 aa    -0.707967E-01     1.06709         1.22175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13302529     iterations=     7 aa    -0.356206        -2.16038        0.508455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65099772     iterations=     7 aa     0.230056       -0.720600         1.19693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81889216     iterations=    12 aa    -0.827893        -1.03138         1.02224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48234368     iterations=     9 aa     -2.19531       -0.984138        0.259234    
guidesymopt> BEST orientation guidesym value     -21.26923618     for aa     0.8731655049       -0.1893451796        0.5098482027     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4069994     RMS=    0.7172462944E-02
guidesymcheck> mean and sd:         0.4714813206        0.4863354140 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.1309814884        2.1309814884       -3.5739656566
      12        2.6573669684        2.6573669684       -3.3737547589
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56040 E=     -119.7333060431 steps=  119 RMS= 0.73397E-02                               t=     3385.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56041 E=     -119.3967211095 steps=   95 RMS= 0.53578E-02                               t=     3385.4
guidesymcheck> mean and sd:         0.4621316782        0.4610623575 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      14        1.8466519772        2.6697342858       -3.6240074372
      55        2.1790681948        4.3100496832       -2.8613353511
      12        2.2482657138        4.9056326823       -3.1807076818
guidesymcheck> suggest replacing atom       12 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56042 E=     -120.2177013031 steps=   48 RMS= 0.52767E-02                               t=     3385.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56043 E=     -118.7111865987 steps=   79 RMS= 0.71563E-02                               t=     3385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56044 E=    -118.568214557585     steps=  118 RMS= 0.66637E-02 Markov E=    -120.406999427828     t=     3385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56045 E=    -120.323128219869     steps=  103 RMS= 0.74446E-02 Markov E=    -120.406999427828     t=     3385.6
guidesymopt> initial guidesym value for identity orientation=    -20.47838244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09290278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93505563     iterations=    18 aa      1.36144         1.70135        0.132112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13792947     iterations=    19 aa     -1.84661        -2.20712         1.52400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93505563     iterations=     7 aa      2.34809       -0.292671       -0.974670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92964016     iterations=    13 aa      1.78082        0.620844        -1.81297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93505563     iterations=    11 aa    -0.387415       -0.909583        0.713828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71249192     iterations=     7 aa     -1.07413         2.33683       -0.298145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93505563     iterations=     7 aa      1.60340         1.47153       -0.427254E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64613169     iterations=    18 aa     0.702325        -1.84162        -1.89281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09290278     iterations=    14 aa     -1.61070        -2.17008        -1.22652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92964016     iterations=    15 aa      1.07545         1.24074        -1.06380    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09290278     iterations=    17 aa    -0.363181        0.802669       -0.560708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99035192     iterations=     8 aa     0.400369        0.396244        -2.88114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92964016     iterations=    13 aa      1.53446        -1.02467         1.52172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10102533     iterations=    21 aa    -0.110368         1.09177         1.71739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93505563     iterations=    15 aa     0.216452         2.27705        0.768734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59492965     iterations=    14 aa      1.28474         2.08341       -0.229759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62513140     iterations=     9 aa      1.30798         1.49181         1.46064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99035192     iterations=     8 aa     0.919039E-01    0.429027        -1.74833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59492965     iterations=    14 aa      2.61854        -1.75531        -1.11361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09290278     iterations=    15 aa      1.90148        -1.27166        0.269457    
guidesymopt> BEST orientation guidesym value     -21.13792947     for aa     -1.846608848        -2.207123378         1.524002026     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3231282     RMS=    0.7444648136E-02
guidesymcheck> mean and sd:         0.4795657974        0.4125917678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        2.3336165278        2.3336165278       -2.8848043255
guidesymcheck> mean and sd:         0.4918276843        0.4624834105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.9090843273        3.2932181681       -3.9078981650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56046 E=    -119.317698048735     steps=   73 RMS= 0.63299E-02 Markov E=    -120.323128219869     t=     3385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56047 E=    -119.675173598197     steps=   68 RMS= 0.58498E-02 Markov E=    -120.323128219869     t=     3385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56048 E=    -120.036019154553     steps=   78 RMS= 0.65771E-02 Markov E=    -120.323128219869     t=     3385.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56049 E=    -119.845033675985     steps=   75 RMS= 0.68826E-02 Markov E=    -120.323128219869     t=     3385.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56050 E=    -119.833463792341     steps=  116 RMS= 0.76108E-02 Markov E=    -120.323128219869     t=     3385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56051 E=    -120.302759981311     steps=   72 RMS= 0.61553E-02 Markov E=    -120.323128219869     t=     3385.9
guidesymopt> initial guidesym value for identity orientation=    -20.36457877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48826566    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69127572     iterations=    11 aa     0.429054         1.59631       -0.496278    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06148690     iterations=    11 aa      1.06119       -0.684275        -2.31237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69127572     iterations=     8 aa    -0.951508         1.40125        0.813972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99844006     iterations=     7 aa     0.869811        0.790018         2.28799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99844006     iterations=     7 aa     0.965487        0.272203         1.46119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96173429     iterations=    14 aa      1.31104        -1.81502       -0.696073E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59581490     iterations=     8 aa     -1.64326        -1.71937       -0.236084    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33657203     iterations=    13 aa     0.654990       -0.603890         2.07708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96173429     iterations=    12 aa    -0.772536        0.494853        0.579346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69127572     iterations=    15 aa    -0.340884         1.59870        0.227999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48826566     iterations=    13 aa    -0.296471       -0.840662E-01   -0.648017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69127572     iterations=    15 aa      1.80311        0.827688        -1.74451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96173429     iterations=    13 aa    -0.865262        0.361704        0.901375    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06148690     iterations=    12 aa     -2.32307        0.389687       -0.948669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49367293     iterations=    16 aa     0.554429        0.793653         3.02927    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06148690     iterations=     7 aa     0.688826        0.676584        0.120400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96173429     iterations=     8 aa     0.301046        -2.28842       -0.593832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98269019     iterations=     8 aa      1.18399        0.317656         2.01946    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06148690     iterations=     6 aa      1.04701       -0.763099        -2.40873    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06148690     iterations=    20 aa    -0.572423        -2.18633        0.671878    
guidesymopt> BEST orientation guidesym value     -21.06148690     for aa     0.6888259318        0.6765840279        0.1203998862     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3027600     RMS=    0.6155285843E-02
guidesymcheck> mean and sd:         0.4479464138        0.3758205273 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.6515282710        1.6515282710       -3.3687568068
      12        1.7653282554        1.7653282554       -3.3618297364
guidesymcheck> suggest replacing atom       12 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56052 E=     -118.9391611613 steps=   40 RMS= 0.64140E-02                               t=     3386.0
guidesymcheck> suggest replacing atom       20 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56053 E=     -118.5512267757 steps=   58 RMS= 0.62052E-02                               t=     3386.0
guidesymcheck> mean and sd:         0.4616145638        0.4091154926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.3396312532        3.6349874453       -3.1658285276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56054 E=    -119.399289079009     steps=  106 RMS= 0.57571E-02 Markov E=    -120.302759981311     t=     3386.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56055 E=    -120.085422593256     steps=   81 RMS= 0.72469E-02 Markov E=    -120.302759981311     t=     3386.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56056 E=    -119.257750314166     steps=   90 RMS= 0.64292E-02 Markov E=    -120.302759981311     t=     3386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56057 E=    -119.374328799111     steps=   79 RMS= 0.66028E-02 Markov E=    -120.302759981311     t=     3386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56058 E=    -120.232865631624     steps=  196 RMS= 0.68587E-02 Markov E=    -120.302759981311     t=     3386.3
guidesymopt> initial guidesym value for identity orientation=    -20.13178423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34060737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53679214     iterations=    18 aa     -1.13668         2.27799         1.22008    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68079206     iterations=    14 aa     -2.29846         1.62866        -1.20512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47881212     iterations=     8 aa      1.38313        -1.35670       -0.541273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50050343     iterations=    11 aa     -1.99985        0.936437        0.119225    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50813342     iterations=    10 aa    -0.785971        0.424400        0.204187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12185768     iterations=    15 aa     -1.42525         1.33956       -0.960331    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48255623     iterations=     8 aa     -1.04962       -0.149408         1.96467    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68079206     iterations=    13 aa     -1.06053        0.767593         3.03353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61085366     iterations=    16 aa     -1.30378         1.03632        -1.14162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30803065     iterations=     7 aa      1.62606       -0.421282         1.70839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28110701     iterations=     8 aa     0.678154         1.80703       -0.285735E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55034059     iterations=    16 aa     -1.64099        -1.40956       -0.535908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34060737     iterations=    20 aa      2.46700        -2.07388       -0.173800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56009283     iterations=    10 aa     0.980414        0.699642       -0.378945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16814959     iterations=     8 aa      2.27806        0.689602        -1.39553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28110701     iterations=     6 aa     -1.64612        0.368350        -2.41838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63973091     iterations=    11 aa     -1.30998         2.07496       -0.270628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47881212     iterations=    10 aa     0.165100        -2.20576        -1.42478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34717286     iterations=    11 aa    -0.211621        0.257889       -0.107746    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34060737     iterations=    13 aa     -3.05832       -0.852715        0.209565    
guidesymopt> BEST orientation guidesym value     -20.68079206     for aa     -2.298464377         1.628661450        -1.205117335     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2328656     RMS=    0.6858671528E-02
guidesymcheck> mean and sd:         0.5256755759        0.4169636731 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.9360975463        1.9360975463       -3.5909705594
      30        1.9413789311        1.9413789311       -3.4575841355
guidesymcheck> suggest replacing atom       30 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56059 E=     -120.2040929110 steps=   98 RMS= 0.64737E-02                               t=     3386.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56060 E=     -119.0066070156 steps=  127 RMS= 0.77265E-02                               t=     3386.5
guidesymcheck> mean and sd:         0.4725383974        0.3180336401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6987409006        3.6348384469       -2.4552733209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56061 E=    -119.342857318643     steps=   93 RMS= 0.63368E-02 Markov E=    -120.232865631624     t=     3386.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56062 E=    -119.837781092796     steps=  108 RMS= 0.73976E-02 Markov E=    -120.232865631624     t=     3386.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56063 E=    -118.516240737181     steps=  107 RMS= 0.78327E-02 Markov E=    -120.232865631624     t=     3386.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56064 E=    -119.966394503760     steps=  199 RMS= 0.56591E-02 Markov E=    -120.232865631624     t=     3386.7
guidesymopt> initial guidesym value for identity orientation=    -20.06741518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66027703    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64112944     iterations=    14 aa      1.20634       -0.100878         1.20198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53123897     iterations=    13 aa    -0.901799       -0.991630E-01     1.38873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42005301     iterations=    14 aa    -0.253015         2.04629        0.666046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40420062     iterations=     6 aa    -0.125879         2.24192        0.980515    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42005301     iterations=    14 aa     -1.21025       -0.406845        -1.48181    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18520904     iterations=     9 aa     0.913648        -1.51614        0.438727E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31797402     iterations=    10 aa      1.28761        0.837408        -1.65880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60686764     iterations=    11 aa    -0.432416         1.32860        -1.43455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48356246     iterations=     5 aa      2.44418        -1.95162       -0.219915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40420062     iterations=    12 aa     -1.17259         2.18524         1.39338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31797402     iterations=    10 aa     0.125852         1.31967       -0.171113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53123897     iterations=    15 aa    -0.911816       -0.211802         1.60843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40420062     iterations=     8 aa      1.64106         1.28269       -0.153126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64112944     iterations=    13 aa     -1.64805         1.16579        0.186598    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66027703     iterations=    11 aa     -2.12610       -0.988153       -0.386868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31797402     iterations=    10 aa     0.717597         1.18339       -0.929662    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66027703     iterations=    21 aa      1.65689        -2.20035         1.19387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46051537     iterations=    15 aa     -1.82122        -2.76717       -0.905741    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66027703     iterations=     9 aa     -2.31105       -0.584372       -0.567649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48356246     iterations=    13 aa      3.02795       -0.443172       -0.181079    
guidesymopt> BEST orientation guidesym value     -20.66027703     for aa      1.656889258        -2.200345733         1.193866283     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9663945     RMS=    0.5659118147E-02
guidesymcheck> mean and sd:         0.4953431152        0.3833209832 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      37        1.6603939588        1.6603939588       -3.0536385030
      27        1.7047002191        1.7047002191       -3.2595459058
      55        1.9787225382        1.9787225382       -3.7184900536
guidesymcheck> suggest replacing atom       55 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56065 E=     -119.2137410014 steps=   69 RMS= 0.66994E-02                               t=     3386.8
guidesymcheck> suggest replacing atom       37 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56066 E=     -119.7408003351 steps=  126 RMS= 0.66076E-02                               t=     3386.9
guidesymcheck> mean and sd:         0.4939281100        0.3701586256 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6805640514        2.6360722651       -3.0875374360
      63        1.9787225382        2.0591353190       -3.7182881724
guidesymcheck> suggest replacing atom       63 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56067 E=     -119.6495482375 steps=  101 RMS= 0.74110E-02                               t=     3387.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56068 E=     -119.1631964292 steps=  107 RMS= 0.76014E-02                               t=     3387.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56069 E=    -119.355230987533     steps=   82 RMS= 0.79309E-02 Markov E=    -119.966394503760     t=     3387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56070 E=    -119.383280309426     steps=  144 RMS= 0.75918E-02 Markov E=    -119.966394503760     t=     3387.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56071 E=    -118.837753701616     steps=   70 RMS= 0.72943E-02 Markov E=    -119.966394503760     t=     3387.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56072 E=    -120.309157173594     steps=  160 RMS= 0.72391E-02 Markov E=    -119.966394503760     t=     3387.3
guidesymopt> initial guidesym value for identity orientation=    -20.00502244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60190825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60190825     iterations=    11 aa     -1.58237        -2.26627        -1.33146    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96375575     iterations=     9 aa      2.77808        0.342529        -1.59788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00449476     iterations=     8 aa    -0.799414       -0.786106E-02     2.38653    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62534202     iterations=    16 aa     0.551641       -0.732016       -0.205502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10174531     iterations=    12 aa    -0.569801        -3.00781        0.163527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60190825     iterations=    11 aa      2.15139       -0.727669        0.394988    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84413166     iterations=     9 aa      1.12601        -1.51867         1.34972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09796424     iterations=    16 aa      2.07066         2.20923        0.427470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36436732     iterations=    13 aa     -1.00251         2.94119        -1.55611    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62534202     iterations=    10 aa      1.19302         2.29296        -1.20173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36436732     iterations=    15 aa      1.08869       -0.541045        -2.07351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60836957     iterations=    12 aa      1.70321       -0.963532        0.327054    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62534202     iterations=    12 aa      1.00882        0.953396         2.81987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60190825     iterations=    14 aa      1.62922        -1.53998       -0.683367E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50554390     iterations=    13 aa    -0.549215        -2.28282        0.488602    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62534202     iterations=    17 aa     0.368628       -0.856741       -0.649813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73804915     iterations=    12 aa     -1.24181        -1.76323       -0.715828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20050427     iterations=    12 aa     0.530268         1.68374         1.78373    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36436732     iterations=    14 aa     -2.29706        0.436423       -0.960905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36598123     iterations=    16 aa      1.04492        -3.06701        -1.57220    
guidesymopt> BEST orientation guidesym value     -20.62534202     for aa     0.3686281303       -0.8567407639       -0.6498131369     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3091572     RMS=    0.7239052159E-02
guidesymcheck> mean and sd:         0.4940877169        0.3532993226 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5205317690        0.4217985078 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.8001545814        2.7181385484       -3.4328080233
      12        1.8370295572        3.1168305588       -3.6373418054
      13        1.8574975114        3.1420956090       -3.4859708771
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56073 E=     -120.3105616761 steps=   36 RMS= 0.73165E-02                               t=     3387.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56074 E=     -120.0153501373 steps=  115 RMS= 0.64183E-02                               t=     3387.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56075 E=    -120.286068125948     steps=  112 RMS= 0.65197E-02 Markov E=    -120.309157173594     t=     3387.5
guidesymopt> initial guidesym value for identity orientation=    -20.04694594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34840340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63364093     iterations=    11 aa     -1.21179        0.344012E-01     1.29499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57188368     iterations=    18 aa    -0.949555       -0.331305       -0.747532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51068481     iterations=    19 aa     0.509121        -2.43600       -0.656682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57188368     iterations=    19 aa      2.02811        0.827562       -0.407049    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51386094     iterations=    13 aa      2.36819       -0.180075        0.644686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57188368     iterations=    18 aa      1.62912         1.42109       -0.299917E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12301575     iterations=    14 aa     -2.64633       -0.172201         1.51108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57188368     iterations=    11 aa      1.60723         1.44561       -0.124632E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61369443     iterations=    18 aa    -0.336144         2.15884       -0.744672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18485000     iterations=    10 aa      1.65081       -0.886527         1.74717    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63364093     iterations=    17 aa    -0.413233        -2.22671        -1.18678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53776734     iterations=    19 aa     -2.12361         1.92295        -1.33194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08958916     iterations=    12 aa     0.214708        0.466390        -1.75516    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32058940     iterations=    13 aa    -0.117917         1.75913        -1.98111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15054991     iterations=    12 aa     -1.89062        -2.40712        0.385832    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76864925     iterations=    14 aa     0.185050       -0.907146       -0.887308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92385772     iterations=     7 aa     -1.51452        0.572549         1.17056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51386094     iterations=    14 aa      1.74531        -1.47529        0.115784E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46637019     iterations=    10 aa      2.22036       -0.446882        0.285815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32563800     iterations=    13 aa    -0.682352        0.122853        -1.68486    
guidesymopt> BEST orientation guidesym value     -20.76864925     for aa     0.1850503763       -0.9071460289       -0.8873078879     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2860681     RMS=    0.6519671455E-02
guidesymcheck> mean and sd:         0.5177198953        0.4851472345 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        2.1607113964        2.1607113964       -3.6181091403
      13        2.5896041976        2.5896041976       -3.5581208130
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56076 E=     -119.7757738779 steps=  105 RMS= 0.77087E-02                               t=     3387.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56077 E=     -119.4324079078 steps=   49 RMS= 0.71342E-02                               t=     3387.6
guidesymcheck> mean and sd:         0.4914877829        0.3940082719 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7482644560        4.3378686536       -3.5971208083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56078 E=    -119.613084231225     steps=   73 RMS= 0.64122E-02 Markov E=    -120.286068125948     t=     3387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56079 E=    -119.821849966209     steps=   98 RMS= 0.66484E-02 Markov E=    -120.286068125948     t=     3387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56080 E=    -120.018808498656     steps=   92 RMS= 0.58552E-02 Markov E=    -120.286068125948     t=     3387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56081 E=    -119.064654155564     steps=   57 RMS= 0.77703E-02 Markov E=    -120.286068125948     t=     3387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56082 E=    -119.474168958023     steps=  144 RMS= 0.77352E-02 Markov E=    -120.286068125948     t=     3387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56083 E=    -120.333900317741     steps=  111 RMS= 0.64674E-02 Markov E=    -120.286068125948     t=     3387.9
guidesymopt> initial guidesym value for identity orientation=    -19.95069956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58517606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91254483     iterations=    11 aa      2.37073         2.01995        0.695484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99344849     iterations=    14 aa     -1.51735         1.01962         1.24135    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58517606     iterations=    10 aa    -0.352640         2.31337        0.973952    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58517606     iterations=    15 aa      2.35850       -0.639393        -1.16910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47980117     iterations=    14 aa    -0.857397        -1.04412         2.89915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99142440     iterations=    12 aa     -1.19944       -0.438213        -1.74164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32470653     iterations=     8 aa     0.428133        0.859984        0.389826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50556274     iterations=    17 aa     0.536650       -0.943018       -0.490657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50556274     iterations=    19 aa     -1.68262        -2.28334         1.66825    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32470653     iterations=     8 aa     -1.35940        -1.71397        0.300277E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99142440     iterations=    14 aa     0.686106        -1.01057         1.47712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77621741     iterations=     9 aa      1.68560        0.243314E-01    -1.64788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54080845     iterations=    13 aa     0.598558       -0.664855        0.124118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47980117     iterations=    13 aa    -0.976819       -0.540900         2.25499    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58517606     iterations=    11 aa     -1.10137        0.315980E-02    -1.52466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50556274     iterations=    13 aa     -1.29245         1.61940       -0.142539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01327050     iterations=     8 aa     -1.51737       -0.655257        0.380833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02548904     iterations=     5 aa    -0.105843        -1.36048        -1.09431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99142440     iterations=     6 aa     -1.98572         1.35506         1.37303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09235015     iterations=    11 aa     0.218962        -3.34848       -0.135042    
guidesymopt> BEST orientation guidesym value     -20.58517606     for aa     -1.101367379        0.3159803614E-02    -1.524664092     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3339003     RMS=    0.6467449106E-02
guidesymcheck> mean and sd:         0.4521443976        0.2942283996 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4293580112        1.4293580112       -3.1318850129
guidesymcheck> mean and sd:         0.4486653093        0.2961344254 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5161037845        2.2676695884       -3.7805413031
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56084 E=    -119.063748639225     steps=  109 RMS= 0.79030E-02 Markov E=    -120.333900317741     t=     3388.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56085 E=    -120.422840268908     steps=   76 RMS= 0.79673E-02 Markov E=    -120.333900317741     t=     3388.1
guidesymopt> initial guidesym value for identity orientation=    -19.95026270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54134835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97035463     iterations=     6 aa    -0.385083         2.44001         1.92389    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12813011     iterations=    12 aa    -0.829834         2.89137        0.209090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05211887     iterations=    19 aa    -0.849173        -1.34431       -0.753044    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55423365     iterations=    11 aa    -0.228047E-01    0.871287        -1.63070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31562499     iterations=     8 aa     -1.40685        -1.56942        0.103283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30006095     iterations=    17 aa      1.15820       -0.142421        -1.80215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31562499     iterations=     7 aa     -2.27260        0.604313        -1.13705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54134835     iterations=    17 aa     0.879826        -1.03816         2.52052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95159498     iterations=    16 aa      1.51182        -2.72463        0.316230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12813011     iterations=    10 aa    -0.497216E-02   -0.196430         1.05055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02868773     iterations=    13 aa     -1.54905        -1.17039        0.427508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03884452     iterations=     9 aa     0.804959        0.529174         1.95668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44836508     iterations=    19 aa     0.738387         1.22547        -2.26427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77178509     iterations=    19 aa      2.06612        -1.22863        -2.89484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41778538     iterations=    13 aa     -2.12513        0.880652        0.562266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95159498     iterations=    10 aa    -0.993292E-01    0.265506         2.73652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95159498     iterations=     7 aa     0.193563        0.653078E-01   -0.456064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54134835     iterations=    10 aa     0.785606         2.04273        0.392950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54134835     iterations=    15 aa      1.94298         1.01933       -0.430811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30006095     iterations=    19 aa     0.837430        -2.25784         1.13680    
guidesymopt> BEST orientation guidesym value     -20.55423365     for aa    -0.2280474490E-01    0.8712872326        -1.630703901     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4228403     RMS=    0.7967334232E-02
guidesymcheck> mean and sd:         0.5161110457        0.4266118709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8704437257        1.8704437257       -2.8457371660
guidesymcheck> mean and sd:         0.5306348186        0.4323103815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9041859622        2.9741302916       -3.4174411685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56086 E=    -120.076768001680     steps=   71 RMS= 0.68654E-02 Markov E=    -120.422840268908     t=     3388.1
guidesymopt> initial guidesym value for identity orientation=    -20.07471002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49564338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04713659     iterations=    14 aa    -0.475852        -2.53548         1.22516    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86893923     iterations=    11 aa      1.90325         1.98687        -1.29697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45443303     iterations=     9 aa    -0.477294       -0.340134       -0.431278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54857191     iterations=    13 aa      2.25876       -0.453188        -1.11108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30524375     iterations=    10 aa     -2.84933       -0.929820       -0.589399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23891386     iterations=     8 aa     -1.49009        0.300973       -0.335585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27775781     iterations=     7 aa     -2.44721        -1.69356       -0.103042E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14959468     iterations=     7 aa     0.454263       -0.951266        -2.92058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33943776     iterations=    11 aa     -2.05364        0.318947         1.75509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23783198     iterations=    16 aa      1.28508         1.34667        0.696780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58961028     iterations=    23 aa     0.951950E-01    0.968098         1.27350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50676509     iterations=     9 aa     -1.18082         2.43264         1.15030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71649625     iterations=    11 aa     -1.16389        0.125042         1.16134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24560666     iterations=    11 aa     0.628732         1.97087         1.95283    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04182101     iterations=     8 aa     -1.36928       -0.893773       -0.998844E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23891386     iterations=    14 aa     0.545117         1.97272         1.85272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71649625     iterations=    22 aa    -0.840606E-01     1.19121        -1.32201    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67688207     iterations=    22 aa     -2.14424        -1.18866         1.53760    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20430032     iterations=    10 aa    -0.672461        -1.70677        -1.03860    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71649625     iterations=    19 aa    -0.485627         1.00813       -0.652287    
guidesymopt> BEST orientation guidesym value     -20.86893923     for aa      1.903245090         1.986869937        -1.296970259     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0767680     RMS=    0.6865411616E-02
guidesymcheck> mean and sd:         0.4861472376        0.3471961819 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5412799694        0.5280141314 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        2.5294397917        3.4970373754       -3.3497728953
      12        3.1122136351        4.1593899621       -3.4138151045
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56087 E=     -118.6434177990 steps=   61 RMS= 0.72247E-02                               t=     3388.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56088 E=     -119.2589124240 steps=  102 RMS= 0.78833E-02                               t=     3388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56089 E=    -118.771878732326     steps=  123 RMS= 0.66209E-02 Markov E=    -120.076768001680     t=     3388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56090 E=    -120.439734160977     steps=   69 RMS= 0.55754E-02 Markov E=    -120.076768001680     t=     3388.4
guidesymopt> initial guidesym value for identity orientation=    -20.07640293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80327400    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20804507     iterations=    12 aa      2.46695        -1.48215        0.503195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30221417     iterations=    12 aa      1.97348        0.617804        0.176645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57177549     iterations=    12 aa     0.621078         1.34353        -2.21321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07270867     iterations=    11 aa     -1.62516       -0.633853       -0.349789E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65505669     iterations=     9 aa     0.795383        -2.29919       -0.509945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15205608     iterations=    12 aa     -2.44552        0.760810       -0.594969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30221417     iterations=     8 aa    -0.299064        -1.31507         2.09010    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33904110     iterations=    13 aa    -0.475324        -1.25404       -0.397359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09874153     iterations=    13 aa    -0.720892E-01    0.602403       -0.571087    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80327400     iterations=    11 aa     -2.45137       -0.526130         1.08151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49620372     iterations=     8 aa      2.41774       -0.459995        -1.19102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25804363     iterations=    12 aa      1.66132         1.01900        0.114177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15205608     iterations=     7 aa     -2.02503         1.82261       -0.881137    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80327400     iterations=     8 aa     0.413594       -0.815646       -0.421564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23652926     iterations=    13 aa      2.26000        0.712463         1.91057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66225880     iterations=    12 aa     0.242228         2.17901       -0.988027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65505669     iterations=    16 aa    -0.843806       -0.466367E-01     1.41967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67067738     iterations=    13 aa      1.69080        -2.17067         1.32086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47883930     iterations=    12 aa     -1.09684       -0.518999E-01    -1.19920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60198964     iterations=    11 aa      2.29954        0.765432         1.08398    
guidesymopt> BEST orientation guidesym value     -20.80327400     for aa     -2.451370128       -0.5261303645         1.081511557     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4397342     RMS=    0.5575437454E-02
guidesymcheck> mean and sd:         0.4963616451        0.3535998001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.7052114796        1.7052114796       -3.4569290413
guidesymcheck> mean and sd:         0.5524954317        0.5499602915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.6557479364        5.3609594159       -3.4569290413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56091 E=    -119.222425803818     steps=  126 RMS= 0.75033E-02 Markov E=    -120.439734160977     t=     3388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56092 E=    -119.161560766504     steps=   89 RMS= 0.69118E-02 Markov E=    -120.439734160977     t=     3388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56093 E=    -120.333646270877     steps=  121 RMS= 0.70436E-02 Markov E=    -120.439734160977     t=     3388.6
guidesymopt> initial guidesym value for identity orientation=    -19.70413283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51654199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46358174     iterations=     9 aa     -1.40255         1.74207       -0.124633    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51654199     iterations=    11 aa    -0.969000        -2.05563        0.254314    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51654199     iterations=    10 aa     0.553466        0.686319        0.246283E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46358174     iterations=    13 aa    -0.490576        -1.05430        -2.24412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29819286     iterations=    10 aa     -1.09838         2.24990         1.35752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87877884     iterations=     9 aa      1.14340       -0.925137         1.11500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82993235     iterations=    11 aa      2.79369       -0.685655        0.529008E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46358174     iterations=    28 aa     0.294594         2.40673       -0.937129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27503820     iterations=    13 aa     -1.08117        0.362222        0.617623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29819286     iterations=     7 aa    -0.776269       -0.681287       -0.629099E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51654199     iterations=    10 aa     -2.09310       -0.968567       -0.480574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29819286     iterations=    12 aa      2.02863        0.709654       -0.495704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82929997     iterations=    15 aa      2.19863         1.94709       -0.977396E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51654199     iterations=    15 aa      1.05879        -2.31091         1.07399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08395720     iterations=    11 aa    -0.562625         1.23708        0.133949E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25933674     iterations=    10 aa     0.718269       -0.271595         1.41780    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51654199     iterations=    11 aa    -0.917762        -2.08210        0.280964    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51654199     iterations=    20 aa     0.197024        0.890557        0.862106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90179607     iterations=    10 aa     0.900250         1.40787         1.41567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82693257     iterations=     8 aa      2.52569         2.07062       -0.452816    
guidesymopt> BEST orientation guidesym value     -20.51654199     for aa    -0.9177624018        -2.082101297        0.2809642368     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3336463     RMS=    0.7043620674E-02
guidesymcheck> mean and sd:         0.4880263542        0.3768203138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7240203856        1.7240203856       -3.3718750677
guidesymcheck> mean and sd:         0.5089362652        0.4233285505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0525494436        2.4434753376       -3.5665771879
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56094 E=    -119.494922630001     steps=  164 RMS= 0.77305E-02 Markov E=    -120.333646270877     t=     3388.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56095 E=    -119.814621055836     steps=  101 RMS= 0.63990E-02 Markov E=    -120.333646270877     t=     3388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56096 E=    -118.912683805367     steps=   93 RMS= 0.63510E-02 Markov E=    -120.333646270877     t=     3388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56097 E=    -120.243001980577     steps=  118 RMS= 0.68897E-02 Markov E=    -120.333646270877     t=     3388.9
guidesymopt> initial guidesym value for identity orientation=    -19.89950386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64223157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64223157     iterations=     8 aa     -2.52438        0.364972       -0.943129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08749142     iterations=     7 aa     -1.27424         1.97268        0.932874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24241611     iterations=     9 aa     0.738553        -1.06848         2.15659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93267082     iterations=    14 aa     0.291517        0.205409        -1.27642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00066717     iterations=    13 aa     0.918320        0.774331         1.58286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87344666     iterations=     9 aa      1.20023        0.771073        0.528532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08749142     iterations=     9 aa     -1.18089         2.01030        0.891557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01790312     iterations=    14 aa      2.43120        0.176978         1.80680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24241611     iterations=    11 aa    -0.975985         2.15831         1.14499    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64223157     iterations=    10 aa     -2.22165         1.82333        -1.24915    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64223157     iterations=    15 aa     0.838421        0.231070        -1.13776    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27167412     iterations=    15 aa    -0.233014       -0.613021        0.660261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27167412     iterations=    13 aa    -0.744579        0.605912E-01    -1.81862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28222934     iterations=     9 aa     0.498399       -0.497418        0.601927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31344553     iterations=    13 aa    -0.943463        -1.28777         2.72672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90243967     iterations=    15 aa      1.69152       -0.733207        -1.98527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24117431     iterations=     8 aa    -0.771303        0.159188        0.832665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31344553     iterations=    10 aa      2.20434        0.294861        0.911706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08749142     iterations=     9 aa    -0.900794       -0.544325        -1.35484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24241611     iterations=    10 aa      1.06299         1.83021        0.949554E-01
guidesymopt> BEST orientation guidesym value     -20.64223157     for aa     -2.221646548         1.823331108        -1.249150153     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2430020     RMS=    0.6889731063E-02
guidesymcheck> mean and sd:         0.4822817407        0.4032775813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7369158722        1.7369158722       -3.4900847091
guidesymcheck> mean and sd:         0.4729134202        0.4130615755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1653402306        2.9270791452       -3.5382994899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56098 E=    -120.318996843349     steps=  118 RMS= 0.67733E-02 Markov E=    -120.243001980577     t=     3389.0
guidesymopt> initial guidesym value for identity orientation=    -19.78100008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17795854    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19545085     iterations=    16 aa    -0.788677         2.78576        0.403521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74051710     iterations=     9 aa     -1.45847        -1.78321       -0.334316E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24069737     iterations=     6 aa    -0.773313         1.25194        0.328906E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38730512     iterations=    16 aa    -0.805483        -1.26394        -1.18054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10788941     iterations=    10 aa      1.48463        -2.48390       -0.723767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09015117     iterations=     5 aa      1.24031        -1.27016        -1.22881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47237539     iterations=    15 aa      2.14295       -0.736236        0.317088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21843328     iterations=    11 aa     -1.69122        0.486160        -1.95574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01155013     iterations=     7 aa     -2.51116         1.32405       -0.413622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54223087     iterations=    23 aa      2.40393       -0.756466        -1.30212    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15518313     iterations=     8 aa    -0.350019         1.49000       -0.867391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29509791     iterations=     7 aa     0.901946        0.606818       -0.897934E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74051710     iterations=    13 aa    -0.829562        0.843917         2.63018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08298100     iterations=     8 aa     -1.37343        0.997357        0.139343    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74051710     iterations=     9 aa     0.293210        0.798142        0.565758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47237539     iterations=    15 aa      1.36256        -1.81098       -0.320504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38730512     iterations=     9 aa     -1.47963       -0.865870        -1.90785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19545085     iterations=     8 aa    -0.447911        0.209370        -2.72996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32860053     iterations=    12 aa     -1.75331         1.45937        0.192761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17795854     iterations=    10 aa    -0.833879        0.159908       -0.530586    
guidesymopt> BEST orientation guidesym value     -20.74051710     for aa     -1.458473884        -1.783206833       -0.3343160026E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3189968     RMS=    0.6773304409E-02
guidesymcheck> mean and sd:         0.4920814226        0.3656667029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6359546927        1.6359546927       -2.7749023151
guidesymcheck> mean and sd:         0.4768119375        0.3746182873 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.1115027021        3.7474573948       -2.7749023151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56099 E=    -120.320353792447     steps=   55 RMS= 0.54383E-02 Markov E=    -120.318996843349     t=     3389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56100 E=    -119.975928760134     steps=  125 RMS= 0.53783E-02 Markov E=    -120.320353792447     t=     3389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56101 E=    -119.986397584757     steps=   72 RMS= 0.68037E-02 Markov E=    -120.320353792447     t=     3389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56102 E=    -119.831725136494     steps=  111 RMS= 0.71922E-02 Markov E=    -120.320353792447     t=     3389.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56103 E=    -118.883779594985     steps=   88 RMS= 0.69997E-02 Markov E=    -120.320353792447     t=     3389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56104 E=    -120.320352338494     steps=   95 RMS= 0.50273E-02 Markov E=    -120.320353792447     t=     3389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56105 E=    -119.445600348381     steps=   69 RMS= 0.69554E-02 Markov E=    -120.320352338494     t=     3389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56106 E=    -119.692605942657     steps=   64 RMS= 0.51498E-02 Markov E=    -120.320352338494     t=     3389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56107 E=    -120.257602947998     steps=   63 RMS= 0.78906E-02 Markov E=    -120.320352338494     t=     3389.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56108 E=    -119.450279253666     steps=   89 RMS= 0.65455E-02 Markov E=    -120.320352338494     t=     3389.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56109 E=    -120.007580808184     steps=  104 RMS= 0.68320E-02 Markov E=    -120.320352338494     t=     3389.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56110 E=    -119.484505056369     steps=  117 RMS= 0.51282E-02 Markov E=    -120.320352338494     t=     3389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56111 E=    -120.320111805707     steps=   54 RMS= 0.60072E-02 Markov E=    -120.320352338494     t=     3389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56112 E=    -119.385786366159     steps=  100 RMS= 0.73621E-02 Markov E=    -120.320111805707     t=     3389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56113 E=    -118.613989631785     steps=   91 RMS= 0.66043E-02 Markov E=    -120.320111805707     t=     3389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56114 E=    -120.303239170081     steps=  242 RMS= 0.73470E-02 Markov E=    -120.320111805707     t=     3389.9
guidesymopt> initial guidesym value for identity orientation=    -19.59387334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31978717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13865856     iterations=    11 aa    -0.678686        0.830720       -0.391372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66329582     iterations=     7 aa     -2.76014        0.530875       -0.312180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78441229     iterations=     7 aa    -0.273201       -0.187114         3.09646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96546505     iterations=    18 aa    -0.981263        -2.42660        -1.06261    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82642099     iterations=     7 aa     -1.20587       -0.213652        0.636536E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77348284     iterations=    10 aa     -1.68061        0.648184        -2.51251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81213648     iterations=     8 aa      1.65621        -1.25216         1.70093    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.31978717     iterations=    18 aa     -2.26949       -0.723784       -0.561787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96546505     iterations=    17 aa    -0.842916E-01    0.893133        -1.29642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66329582     iterations=     7 aa     -2.17009         1.98881       -0.523856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03807551     iterations=     8 aa    -0.722308       -0.466982E-01    -1.30187    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.31978717     iterations=    11 aa     0.993211        -2.37951         1.00729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69405173     iterations=     7 aa    -0.729354E-01    -2.79036        0.103655    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03807551     iterations=    11 aa      2.28364        0.997761       -0.282407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12696128     iterations=    10 aa     0.823266       -0.331812        0.586392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88883343     iterations=     8 aa     -1.29043        0.504532         1.77564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70946994     iterations=     7 aa     0.353572        0.248259E-01     2.42738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80422633     iterations=     8 aa     0.695635        0.882312         2.05454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13865856     iterations=    11 aa      2.17243        0.884665         1.20297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06473008     iterations=     8 aa      1.31112        -1.36326       -0.973024E-01
guidesymopt> BEST orientation guidesym value     -20.31978717     for aa     0.7586296565        0.3858246172       -0.7596089228     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3032392     RMS=    0.7347010612E-02
guidesymcheck> mean and sd:         0.5395001952        0.5294994410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.5015756470        3.5015756470       -3.6561652091
guidesymcheck> mean and sd:         0.5317090411        0.5155738274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        3.3016766258        3.4921886027       -3.3947861881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56115 E=    -120.256838044616     steps=  148 RMS= 0.63822E-02 Markov E=    -120.303239170081     t=     3390.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56116 E=    -119.617232356533     steps=  105 RMS= 0.74175E-02 Markov E=    -120.303239170081     t=     3390.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56117 E=    -119.487532340394     steps=   82 RMS= 0.72717E-02 Markov E=    -120.303239170081     t=     3390.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56118 E=    -118.910664552896     steps=  115 RMS= 0.75628E-02 Markov E=    -120.303239170081     t=     3390.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56119 E=    -119.972178022647     steps=  128 RMS= 0.78625E-02 Markov E=    -120.303239170081     t=     3390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56120 E=    -119.801553962587     steps=  116 RMS= 0.79034E-02 Markov E=    -120.303239170081     t=     3390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56121 E=    -120.345967644380     steps=  112 RMS= 0.73405E-02 Markov E=    -120.303239170081     t=     3390.4
guidesymopt> initial guidesym value for identity orientation=    -19.64793413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96125713    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.96125713     iterations=    19 aa    -0.622890        -1.64466        0.700172    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47511329     iterations=    14 aa     -1.03237        -2.05432        0.293680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06966913     iterations=     7 aa      2.16322        0.784096         1.10361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86674554     iterations=    12 aa     0.279291       -0.703493E-01    0.824002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87368672     iterations=    12 aa     0.582217        -1.87690       -0.734493    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47511329     iterations=    12 aa     -1.45881        -1.75522        0.570344E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96125713     iterations=    13 aa     -1.87820        0.406038        -1.35994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86674554     iterations=    12 aa     0.660428E-01   -0.295941        -1.36978    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15229843     iterations=    10 aa     -1.32385       -0.840357        0.909383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01903625     iterations=     9 aa     -1.85653        -2.05162         1.28048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74169448     iterations=     7 aa    -0.302305        0.780015        -2.15269    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47511329     iterations=     8 aa     0.859156        0.263391       -0.982793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97803448     iterations=    11 aa    -0.622841       -0.414557        -1.09000    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73268888     iterations=    11 aa      1.75678        0.815848       -0.387188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24333128     iterations=    12 aa     0.968612         1.45171        -1.06930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15229843     iterations=     9 aa      1.14818        -1.42106        -1.31724    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86674554     iterations=    16 aa     -2.45946         1.46642        0.498378E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77180760     iterations=    16 aa      1.55861       -0.811538        0.862132    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27218840     iterations=    15 aa     -1.32545        0.434571        -2.45389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97803448     iterations=     8 aa    -0.599103       -0.438213        -1.00569    
guidesymopt> BEST orientation guidesym value     -20.47511329     for aa     0.8591562735        0.2633909993       -0.9827927688     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3459676     RMS=    0.7340490745E-02
guidesymcheck> mean and sd:         0.4888150343        0.3979788016 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4978716995        0.4340040947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.3426942195        2.8210356246       -3.3307685019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56122 E=    -119.705610506982     steps=  111 RMS= 0.78743E-02 Markov E=    -120.345967644380     t=     3390.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56123 E=    -119.422586595603     steps=   93 RMS= 0.63235E-02 Markov E=    -120.345967644380     t=     3390.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56124 E=    -120.122934482225     steps=   74 RMS= 0.70063E-02 Markov E=    -120.345967644380     t=     3390.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56125 E=    -120.354334324768     steps=   59 RMS= 0.66495E-02 Markov E=    -120.345967644380     t=     3390.6
guidesymopt> initial guidesym value for identity orientation=    -19.70138217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94075472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03236081     iterations=     8 aa     0.815708       -0.259112        0.432937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74342393     iterations=    10 aa     0.430371        -1.64640       -0.452359    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37552868     iterations=    15 aa     0.201077        -2.31967         1.18130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80624061     iterations=    12 aa      1.77504        0.290376        -2.53382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73893837     iterations=     8 aa    -0.195387        0.356958         1.50677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84137957     iterations=    15 aa      1.27981        -1.70478         2.23365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80624061     iterations=    15 aa     -1.22721        0.682410         1.57676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91035353     iterations=     8 aa      2.81953        0.201491       -0.378826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95046196     iterations=    13 aa     0.459000E-01    -1.43649        -1.50449    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.37552868     iterations=    15 aa     0.572009        0.933241        0.709262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23812089     iterations=    10 aa      1.79838        0.865633        -1.79480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93445331     iterations=    10 aa    -0.925230         1.20663         1.72648    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51502305     iterations=     9 aa    -0.478100        0.990166         2.23100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02797361     iterations=     6 aa      1.62920        -1.30435       -0.408662E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03236081     iterations=    16 aa     -2.34036        0.130348        0.491373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74235589     iterations=    17 aa      2.73567        0.811892       -0.776423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79290870     iterations=     8 aa     -1.29771       -0.293933E-01    -1.20266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92980616     iterations=    12 aa    -0.388715        0.828272         1.66392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92980616     iterations=    14 aa     0.684975        -2.35454        0.696361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08479152     iterations=     8 aa     -1.06542       -0.405363        -1.40323    
guidesymopt> BEST orientation guidesym value     -20.51502305     for aa    -0.4780998766        0.9901658508         2.230998441     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3543343     RMS=    0.6649489154E-02
guidesymcheck> mean and sd:         0.4937990147        0.3921469656 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4968807117        0.4065000047 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56126 E=    -119.535819309554     steps=   85 RMS= 0.61026E-02 Markov E=    -120.354334324768     t=     3390.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56127 E=    -120.421164093293     steps=   86 RMS= 0.73334E-02 Markov E=    -120.354334324768     t=     3390.8
guidesymopt> initial guidesym value for identity orientation=    -19.76675680    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94933512    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.96720013     iterations=     6 aa      2.30943        0.367682        -1.14763    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34872248     iterations=     9 aa     -1.42072        -1.44534        0.453143E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96720013     iterations=     7 aa     0.825133       -0.969897         1.96675    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14570684     iterations=    12 aa    -0.649052         1.08110       -0.428627    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34872248     iterations=     9 aa    -0.680375         1.28857         2.25053    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36463756     iterations=     9 aa     0.732839        0.529241       -0.314029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20891495     iterations=    13 aa     -1.26372         1.96714       -0.456242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09276762     iterations=     8 aa    -0.710977        0.775413       -0.305462    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13625683     iterations=    10 aa     -1.79546         1.47715       -0.378280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06657646     iterations=    11 aa      2.18613       -0.854511        0.437549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02407852     iterations=     9 aa     0.471389         1.53734        -1.37927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13625683     iterations=    11 aa     0.459090       -0.800073        -1.36716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85121883     iterations=     8 aa     0.223858        0.640344E-01   -0.178778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23654087     iterations=    14 aa      1.09034       -0.611777        -1.62680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34122218     iterations=    11 aa     -1.98536         1.42652        -1.36716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13625683     iterations=    10 aa     -1.76181        -1.89730         1.06031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92801501     iterations=    20 aa     0.124421        -2.98772       -0.110414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21790670     iterations=    11 aa     -2.14865        -1.70174         1.20235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93152923     iterations=    11 aa      1.65076       -0.748791        -1.66802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05657241     iterations=    10 aa     -2.05167        -1.84865        -1.17845    
guidesymopt> BEST orientation guidesym value     -20.36463756     for aa     0.7328387402        0.5292414628       -0.3140290976     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4211641     RMS=    0.7333446291E-02
guidesymcheck> mean and sd:         0.5674629056        0.5182050306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.0508217635        3.0508217635       -3.6707594380
guidesymcheck> mean and sd:         0.5429242120        0.4269011329 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56128 E=    -119.843842041618     steps=  109 RMS= 0.56237E-02 Markov E=    -120.421164093293     t=     3390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56129 E=    -120.455294637162     steps=  114 RMS= 0.64960E-02 Markov E=    -120.421164093293     t=     3390.9
guidesymopt> initial guidesym value for identity orientation=    -19.84471144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15385014    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26037838     iterations=    10 aa     -2.21768        -1.35050        0.797477    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29486791     iterations=    21 aa    -0.834750E-01     1.07956       -0.783745    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34246355     iterations=    11 aa      2.16959       -0.119400        0.644780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28530526     iterations=    12 aa     -1.65122        -2.25550         1.27333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15740734     iterations=     7 aa    -0.676036        -1.39257       -0.905593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92496947     iterations=    10 aa     0.924286         1.63494         1.60236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08851670     iterations=    17 aa     0.514578       -0.822579         2.63864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26037838     iterations=    21 aa     0.362519       -0.701783        -1.34153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26037838     iterations=    14 aa     0.512263        0.909831         2.71785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99249990     iterations=    22 aa    -0.116328        -1.67169         2.10470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26037838     iterations=    12 aa     0.704944       -0.190923        0.239101    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46946570     iterations=    15 aa     0.522495         1.00936        0.618467    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56957835     iterations=    17 aa     -1.99724        -1.01067       -0.358401    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15740734     iterations=     9 aa      1.28420       -0.990053         1.27656    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56957835     iterations=    12 aa      1.02324        0.774945E-02    -1.44989    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56957835     iterations=    16 aa     -1.20895        -1.86628        0.222370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09476090     iterations=    14 aa    -0.437705         1.38442       -0.408073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29354115     iterations=    11 aa      2.27557       -0.506848        0.492478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46946570     iterations=    21 aa     -2.06026       -0.396121       -0.691843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25660500     iterations=    12 aa     0.960448E-01    -2.43600         1.40261    
guidesymopt> BEST orientation guidesym value     -20.56957835     for aa     -1.997243370        -1.010667353       -0.3584010838     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4552946     RMS=    0.6496006827E-02
guidesymcheck> mean and sd:         0.5270634390        0.3980728495 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5878063976        0.5590674994 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.1309668865        4.3380645398       -3.7579695456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56130 E=    -120.621103767661     steps=   76 RMS= 0.71073E-02 Markov E=    -120.455294637162     t=     3391.0
guidesymopt> initial guidesym value for identity orientation=    -19.73137793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00387942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99581315     iterations=     7 aa     -1.59505       -0.367845       -0.435212E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76065182     iterations=     9 aa     -2.28366        -1.66039       -0.247593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53574306     iterations=     6 aa    -0.274346       -0.512778         1.95238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.53574306     iterations=    11 aa    -0.487138        0.101742       -0.560358    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.07293690     iterations=    10 aa     0.883018         2.03480        0.225907    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.19941127     iterations=    13 aa    -0.614786         1.08757       -0.577386    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.22394430     iterations=    10 aa     -1.14069         2.04873       -0.560684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08437845     iterations=    15 aa     0.677992        0.835599        -2.35657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08437845     iterations=    12 aa     -1.02388        -2.32639       -0.934100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18762755     iterations=     8 aa     0.892024        0.276302         1.24385    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.22394430     iterations=    15 aa     0.693144       -0.517131       -0.233364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92207155     iterations=    10 aa      1.55796         1.10258         1.28283    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.37455053     iterations=    16 aa     -1.57993        -1.28186       -0.105741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08437845     iterations=    12 aa      2.45647       -0.327613        0.812106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82272085     iterations=    15 aa      1.39079         1.82228        0.489410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16147562     iterations=    13 aa    -0.550909        0.858709        0.501656E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80538509     iterations=    17 aa     0.196669E-01   -0.568261        0.714319E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.41390979     iterations=    18 aa     0.720341        -2.37476         1.09835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18762755     iterations=    11 aa     0.191797        -1.01095        -1.88380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91783815     iterations=    10 aa     -2.02345        0.463406         1.52402    
guidesymopt> BEST orientation guidesym value     -20.41390979     for aa     0.7203414601        -2.374763407         1.098346749     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6211038     RMS=    0.7107251716E-02
guidesymcheck> mean and sd:         0.5320537284        0.3969734235 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5762485182        0.5427312535 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        2.2145282275        2.4247007252       -3.8902661601
      12        3.2034675949        4.4888901318       -3.7406080104
guidesymcheck> suggest replacing atom       12 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56131 E=     -118.5839195397 steps=   58 RMS= 0.63158E-02                               t=     3391.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56132 E=     -119.9420163312 steps=   73 RMS= 0.55787E-02                               t=     3391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56133 E=    -120.620279354867     steps=  202 RMS= 0.59616E-02 Markov E=    -120.621103767661     t=     3391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56134 E=    -120.149745184273     steps=   75 RMS= 0.78114E-02 Markov E=    -120.621103767661     t=     3391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56135 E=    -120.621554950255     steps=   63 RMS= 0.57927E-02 Markov E=    -120.621103767661     t=     3391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56136 E=    -120.246191020381     steps=   60 RMS= 0.75360E-02 Markov E=    -120.621554950255     t=     3391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56137 E=    -120.621642657550     steps=   92 RMS= 0.63720E-02 Markov E=    -120.621554950255     t=     3391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56138 E=    -120.865534895155     steps=   66 RMS= 0.68606E-02 Markov E=    -120.621642657550     t=     3391.5
guidesymopt> initial guidesym value for identity orientation=    -19.79591187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21664495    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55309348     iterations=    13 aa     -1.36459        -1.52058        0.166238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22937282     iterations=    10 aa     0.898098        0.118659         1.19720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09716955     iterations=    10 aa     0.960051        -1.09854         2.45175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25583607     iterations=    16 aa    -0.291766E-01    -2.31969        -1.10374    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55309348     iterations=    12 aa     -2.18442        0.642352        -1.17247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06092880     iterations=     9 aa     0.627532         1.57106        -2.61147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08233263     iterations=    12 aa    -0.386799         1.46751         1.36336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18190946     iterations=    12 aa      2.31271       -0.526942        0.435172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19038759     iterations=    21 aa     0.458616        -1.93499       -0.763516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23060418     iterations=    11 aa      2.37805       -0.120405        -1.30384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10995842     iterations=    10 aa     0.877722        0.990656        -2.22238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05230980     iterations=     9 aa     -1.11001         1.66588        -1.78156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23060418     iterations=     9 aa      2.27772        0.257705        -1.14644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96081011     iterations=    13 aa    -0.905559       -0.616641E-01   -0.567133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19038759     iterations=     8 aa      1.17649        -1.51254       -0.197114    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55203260     iterations=    10 aa     -1.21979        -1.84076        0.244082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24747423     iterations=     9 aa     0.823296       -0.249227        0.808061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06092880     iterations=    10 aa     -1.10644        0.320321        0.206020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96081011     iterations=    11 aa     0.236351        -1.21193         2.53280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19038759     iterations=    11 aa     -1.73084        -1.87191        -1.80118    
guidesymopt> BEST orientation guidesym value     -20.55309348     for aa     -1.364589929        -1.520575133        0.1662375240     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8655349     RMS=    0.6860593717E-02
guidesymcheck> mean and sd:         0.4914118998        0.4252746553 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.7874539209        1.7874539209       -3.1575871059
      12        1.9549304441        1.9549304441       -3.7370874649
guidesymcheck> suggest replacing atom       12 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56139 E=     -119.9937289641 steps=   79 RMS= 0.61922E-02                               t=     3391.6
guidesymcheck> suggest replacing atom       24 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56140 E=     -120.6943923685 steps=   65 RMS= 0.46381E-02                               t=     3391.6
guidesymcheck> mean and sd:         0.5162913606        0.4670539711 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.7977768395        4.7527072836       -3.7774611089
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56141 E=    -120.087730187018     steps=   81 RMS= 0.58618E-02 Markov E=    -120.865534895155     t=     3391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56142 E=    -120.573890090329     steps=  113 RMS= 0.59832E-02 Markov E=    -120.865534895155     t=     3391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56143 E=    -119.735234729514     steps=  136 RMS= 0.73193E-02 Markov E=    -120.865534895155     t=     3391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56144 E=    -119.304088708242     steps=  127 RMS= 0.65146E-02 Markov E=    -120.865534895155     t=     3391.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56145 E=    -120.256305996119     steps=  129 RMS= 0.58789E-02 Markov E=    -120.865534895155     t=     3391.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56146 E=    -119.983091334946     steps=  111 RMS= 0.67066E-02 Markov E=    -120.865534895155     t=     3392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56147 E=    -120.248769155274     steps=   75 RMS= 0.63829E-02 Markov E=    -120.865534895155     t=     3392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56148 E=    -119.432884634273     steps=   90 RMS= 0.47635E-02 Markov E=    -120.865534895155     t=     3392.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56149 E=    -120.321890918153     steps=   94 RMS= 0.71934E-02 Markov E=    -120.865534895155     t=     3392.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56150 E=    -120.848142983397     steps=  118 RMS= 0.46879E-02 Markov E=    -120.865534895155     t=     3392.2
guidesymopt> initial guidesym value for identity orientation=    -20.07720079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59651418    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24475062     iterations=    16 aa     -1.31204         1.61996        -1.51379    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59651418     iterations=     8 aa    -0.359766        -1.11562        -2.15845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01266171     iterations=     8 aa     0.296205        -1.88547        -1.84113    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11425246     iterations=    19 aa     0.714319       -0.948965        0.560564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26903321     iterations=    18 aa     0.899358        -1.99383        -1.97851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12728444     iterations=     8 aa      1.86239        0.666460        0.327763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93850670     iterations=    12 aa     -1.02881        0.297737         2.23508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11832434     iterations=     7 aa     0.912223E-01    0.151105        -1.71537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46717876     iterations=     8 aa      1.13230         2.09056        0.109559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44860473     iterations=     9 aa    -0.440092       -0.683778        0.385254    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20474541     iterations=    12 aa     0.262117        -2.59051        0.602852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13343466     iterations=    10 aa     -2.00247        -1.46763       -0.481283    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80587115     iterations=    10 aa      1.13413        -1.81906         1.52545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46717876     iterations=    10 aa      2.38895        -1.66509        -1.17463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48514994     iterations=    11 aa      1.26734       -0.645305        -2.05990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17040974     iterations=    12 aa     -1.49241        0.149972       -0.217508    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80587115     iterations=    18 aa     0.854650        -1.88326         1.37215    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46717876     iterations=    11 aa     0.373542E-02     2.45347        0.566436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46717876     iterations=    13 aa    -0.349774       -0.685078        0.263863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24475062     iterations=     9 aa     -1.32604         1.59983        -1.50038    
guidesymopt> BEST orientation guidesym value     -20.80587115     for aa      1.134133197        -1.819063944         1.525450392     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8481430     RMS=    0.4687883148E-02
guidesymcheck> mean and sd:         0.5657887930        0.5793338865 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.5817798742        2.5817798742       -3.7651896529
guidesymcheck> mean and sd:         0.5562610803        0.6098606650 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.7126742465        3.7321391972       -3.8342663323
      14        2.9228376772        5.5046175513       -3.7651896529
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56151 E=     -119.3636193831 steps=   63 RMS= 0.69267E-02                               t=     3392.3
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56152 E=     -120.4674103731 steps=   74 RMS= 0.78771E-02                               t=     3392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56153 E=    -120.467777453642     steps=   79 RMS= 0.78473E-02 Markov E=    -120.848142983397     t=     3392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56154 E=    -120.349683337430     steps=  109 RMS= 0.76950E-02 Markov E=    -120.848142983397     t=     3392.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56155 E=    -119.706545519067     steps=  112 RMS= 0.66354E-02 Markov E=    -120.848142983397     t=     3392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56156 E=    -120.977429133739     steps=   84 RMS= 0.52521E-02 Markov E=    -120.848142983397     t=     3392.5
guidesymopt> initial guidesym value for identity orientation=    -20.15723073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61361245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33911382     iterations=    12 aa      1.52183        -1.41893        0.102996    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48621980     iterations=    14 aa      2.31324        0.913693         1.00825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37814165     iterations=    19 aa     0.150343E-01    0.693295         1.17530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61361245     iterations=    16 aa      1.03611        0.274417         1.72510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33911382     iterations=    26 aa     0.154116        -2.17710       -0.791732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27162185     iterations=    11 aa    -0.656344        -1.39334         1.32519    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61361245     iterations=    11 aa     -2.22472        0.429304        0.535388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24930824     iterations=     7 aa      1.47450         1.37308        -1.22478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12556058     iterations=    14 aa     0.533577        -1.26485        -2.24277    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61361245     iterations=    15 aa     -2.30678        0.689288E-01    0.701782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22586402     iterations=    11 aa    -0.175114         2.22896        0.323911    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61361245     iterations=    16 aa    -0.886864        -3.04108         1.46556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37814165     iterations=    15 aa     -2.62545       -0.214086       -0.673666    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80889419     iterations=    11 aa      1.62170       -0.788203        -2.28333    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28732316     iterations=    16 aa     0.301720       -0.355794        -2.98318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61361245     iterations=    14 aa     0.922465       -0.250118        0.770232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17606673     iterations=     8 aa     0.201783         1.71263         2.00266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59885546     iterations=    20 aa      2.15092         1.20918       -0.383935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61361245     iterations=    11 aa     -2.32487       -0.725786         1.01728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16300978     iterations=    12 aa    -0.276001E-01   -0.398150E-02    -2.08337    
guidesymopt> BEST orientation guidesym value     -20.80889419     for aa      1.621697592       -0.7882025138        -2.283330879     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9774291     RMS=    0.5252106502E-02
guidesymcheck> mean and sd:         0.5460751024        0.6163045986 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.6786739783        2.6786739783       -3.8079850959
      14        3.3416642887        3.3416642887       -3.7628600414
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56157 E=     -119.6923419940 steps=   54 RMS= 0.77218E-02                               t=     3392.6
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56158 E=     -119.7319539606 steps=   76 RMS= 0.70611E-02                               t=     3392.7
guidesymcheck> mean and sd:         0.5638787099        0.6418097383 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        3.2037554715        3.5662425051       -3.8451525961
      14        3.2621006168        6.6037649055       -2.8933630628
guidesymcheck> suggest replacing atom       14 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56159 E=     -119.4882925543 steps=   65 RMS= 0.62219E-02                               t=     3392.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56160 E=     -120.4418138104 steps=   63 RMS= 0.67949E-02                               t=     3392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56161 E=    -119.918520831693     steps=  107 RMS= 0.46320E-02 Markov E=    -120.977429133739     t=     3392.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56162 E=    -120.010139304802     steps=  111 RMS= 0.56261E-02 Markov E=    -120.977429133739     t=     3392.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56163 E=    -120.772243802624     steps=  141 RMS= 0.77317E-02 Markov E=    -120.977429133739     t=     3392.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56164 E=    -120.476334606602     steps=   91 RMS= 0.62480E-02 Markov E=    -120.977429133739     t=     3393.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56165 E=    -121.100069324357     steps=  108 RMS= 0.67620E-02 Markov E=    -120.977429133739     t=     3393.1
guidesymopt> initial guidesym value for identity orientation=    -20.06910805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65486372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40851904     iterations=    13 aa      2.30887        0.573136         1.19489    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09229461     iterations=    15 aa    -0.296258E-01    0.452397E-01    -2.68515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34401866     iterations=    11 aa     -1.29022        -1.16497         2.47556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28435919     iterations=    15 aa     -1.90088        -1.56816       -0.433954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20822896     iterations=    16 aa     0.173186E-01     1.80126         2.17083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19917698     iterations=     9 aa     0.474893         1.91889         1.42899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57291279     iterations=    19 aa      1.85204        -2.57021        -1.12013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28435919     iterations=     9 aa     -2.41662       -0.848281       -0.720345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26061423     iterations=     8 aa     0.320030        0.675718E-01   -0.821579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28119339     iterations=    12 aa      2.09460        0.161568E-01    -1.23359    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65486372     iterations=    16 aa      1.03559        0.395217         1.90130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57291279     iterations=    13 aa     -3.14451        0.733706         1.10745    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65486372     iterations=    11 aa      1.19327         2.36937        -1.30424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19917698     iterations=     8 aa    -0.488147        -1.53186         1.52947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26061423     iterations=    10 aa      3.25754       -0.697790        0.395292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57291279     iterations=     9 aa      2.55011        0.306813       -0.700771    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84921923     iterations=    10 aa      2.39657        -1.14078         2.04952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33572445     iterations=    15 aa      1.05706         1.97755       -0.308508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57291279     iterations=    11 aa    -0.835874        0.341776E-01    -1.87052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65486372     iterations=    14 aa     0.949258        0.905514         2.58741    
guidesymopt> BEST orientation guidesym value     -20.84921923     for aa      2.396572084        -1.140784888         2.049518457     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1000693     RMS=    0.6761974850E-02
guidesymcheck> mean and sd:         0.5425175809        0.5827310848 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.7995741104        2.7995741104       -3.8226113006
      14        2.9310449750        2.9310449750       -3.7695037579
guidesymcheck> suggest replacing atom       14 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56166 E=     -120.0738924697 steps=   86 RMS= 0.77758E-02                               t=     3393.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56167 E=     -119.6484290398 steps=   72 RMS= 0.66790E-02                               t=     3393.2
guidesymcheck> mean and sd:         0.5467723964        0.6020527752 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.7605938849        4.1786571926       -3.8342660098
      14        2.9838587937        5.9149037687       -3.4387918831
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56168 E=     -119.9890849073 steps=   78 RMS= 0.73557E-02                               t=     3393.2
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56169 E=     -120.7426278725 steps=   49 RMS= 0.61845E-02                               t=     3393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56170 E=    -120.795964123091     steps=  120 RMS= 0.73401E-02 Markov E=    -121.100069324357     t=     3393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56171 E=    -120.158292903866     steps=   68 RMS= 0.77202E-02 Markov E=    -121.100069324357     t=     3393.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56172 E=    -120.928987062636     steps=   72 RMS= 0.54891E-02 Markov E=    -121.100069324357     t=     3393.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56173 E=    -120.587721026323     steps=  100 RMS= 0.76786E-02 Markov E=    -121.100069324357     t=     3393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56174 E=    -120.945378446287     steps=   68 RMS= 0.78748E-02 Markov E=    -121.100069324357     t=     3393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56175 E=    -121.199221369381     steps=   74 RMS= 0.64324E-02 Markov E=    -121.100069324357     t=     3393.6
guidesymopt> initial guidesym value for identity orientation=    -20.03588098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62895457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36785194     iterations=    14 aa     -1.62356        0.723718         2.59200    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66701211     iterations=    24 aa     0.297523        -1.16029         1.59168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31325091     iterations=     8 aa     -2.83357        0.547343       -0.313522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50640750     iterations=     8 aa      1.98598         2.07084        -1.19102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23425469     iterations=    10 aa     0.198487         2.20740        0.995692E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36785194     iterations=     8 aa    -0.880728         1.13672         1.84866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05208407     iterations=     8 aa     0.138006         1.73647       -0.928513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60109449     iterations=    10 aa      1.38269         2.58722         1.41224    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32956337     iterations=     8 aa     -1.07567         1.54198        -1.92464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17681801     iterations=    10 aa      1.54425       -0.921806         1.43801    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66701211     iterations=    11 aa      1.87201        -2.27253        -1.67059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60109449     iterations=    11 aa      2.32866        0.670281        0.923206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05208407     iterations=    13 aa     -1.79659        0.321516         1.26485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31325091     iterations=     8 aa     -2.82499       -0.317887       -0.192516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51719255     iterations=    14 aa    -0.196919       -0.767307        0.722038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31325091     iterations=    14 aa     -2.84167       -0.188781       -0.211863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51719255     iterations=    19 aa      2.12456         1.13778       -0.424856    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66701211     iterations=     8 aa     0.232300        -1.15740         1.49915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61332790     iterations=    14 aa     -2.06729         1.30441        -1.46145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01880432     iterations=     6 aa      1.00821         1.81419        -1.93455    
guidesymopt> BEST orientation guidesym value     -20.66701211     for aa     0.2323001296        -1.157403251         1.499153509     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1992214     RMS=    0.6432372215E-02
guidesymcheck> mean and sd:         0.5218067941        0.4640391679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.7706007840        2.7706007840       -3.8274845735
guidesymcheck> mean and sd:         0.4792603031        0.3499372427 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56176 E=    -119.624630953822     steps=  123 RMS= 0.55108E-02 Markov E=    -121.199221369381     t=     3393.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56177 E=    -120.459144243965     steps=   73 RMS= 0.74480E-02 Markov E=    -121.199221369381     t=     3393.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56178 E=    -120.540769502314     steps=   96 RMS= 0.77271E-02 Markov E=    -121.199221369381     t=     3393.7
guidesymopt> initial guidesym value for identity orientation=    -20.03334127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57334238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57334238     iterations=     9 aa    -0.378737        -1.08951        -2.13952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33823780     iterations=    13 aa    -0.769719        -2.28918        -1.08866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92867581     iterations=     8 aa      2.83071        0.511310       -0.837567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34226564     iterations=    12 aa     0.224262       -0.872125         2.12990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11925462     iterations=    14 aa    -0.202145E-01   -0.437938        -2.16404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98407630     iterations=     6 aa     -1.32054       -0.810904        -2.39335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02527735     iterations=     8 aa      2.53272        0.855545E-02    -1.99642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94168000     iterations=     8 aa     -1.24813         1.01146        0.920827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13931192     iterations=    16 aa    -0.119574E-01    -1.83761         1.34194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36137911     iterations=    10 aa    -0.100996         2.17987        0.784432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96561188     iterations=    13 aa      1.70553        -1.41272        0.902652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31648631     iterations=    10 aa    -0.400337        0.703601         2.21330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04407049     iterations=     7 aa     -1.57971       -0.928173        -1.62324    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57334238     iterations=    14 aa     0.980372       -0.898124E-01     1.18724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23139437     iterations=     7 aa      1.58915       -0.675946        -2.67502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98053783     iterations=    23 aa      1.94284       -0.790651       -0.632387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14386940     iterations=    14 aa    -0.997998         3.08711       -0.405710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04407049     iterations=     9 aa     0.157774        -1.55484        0.108731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13931192     iterations=    12 aa    -0.267418E-01    -1.83383         1.33077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94180945     iterations=     8 aa    -0.141458        -2.88030       -0.876257    
guidesymopt> BEST orientation guidesym value     -20.57334238     for aa     0.9803720654       -0.8981243362E-01     1.187242419     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5407695     RMS=    0.7727138501E-02
guidesymcheck> mean and sd:         0.4527060810        0.2835443636 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7479126275        1.7479126275       -3.4496112590
guidesymcheck> mean and sd:         0.4641179494        0.2946316014 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.3996423743        1.9187281003       -3.8950248415
      63        1.4769309217        1.5685286741       -3.7697356773
guidesymcheck> suggest replacing atom       63 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56179 E=     -119.5320241557 steps=  152 RMS= 0.79329E-02                               t=     3393.9
guidesymcheck> suggest replacing atom       27 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56180 E=     -120.5401632499 steps=   45 RMS= 0.75959E-02                               t=     3393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56181 E=    -119.686976897601     steps=  104 RMS= 0.57524E-02 Markov E=    -120.540769502314     t=     3393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56182 E=    -120.396987513462     steps=  116 RMS= 0.75545E-02 Markov E=    -120.540769502314     t=     3394.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56183 E=    -119.781376200884     steps=  109 RMS= 0.77657E-02 Markov E=    -120.540769502314     t=     3394.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56184 E=    -120.463679728375     steps=   71 RMS= 0.64384E-02 Markov E=    -120.540769502314     t=     3394.1
guidesymopt> initial guidesym value for identity orientation=    -20.11007777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70162105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16783963     iterations=     7 aa    -0.205418E-01    0.401258       -0.775676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31993820     iterations=    16 aa     -2.22866        0.172213         2.04306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22877726     iterations=    19 aa    -0.292740       -0.559722        0.923590E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31993820     iterations=    17 aa    -0.955056         1.44532        0.867054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31993820     iterations=    15 aa    -0.389348        -1.44826       -0.435104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31993820     iterations=    10 aa     -1.85001        0.752680         1.69218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24719644     iterations=    10 aa     0.391980         2.10412        0.244990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22038810     iterations=    11 aa     0.342246        -2.16500       -0.588910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39515093     iterations=    12 aa     -1.51582       -0.142563         1.74166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28309197     iterations=    15 aa     0.802801        -1.74353        -2.12662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66564826     iterations=     9 aa      1.06656        0.408949       -0.649229    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31993820     iterations=    13 aa     0.629672         1.56906       -0.587220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36420372     iterations=     8 aa      1.57484        0.667407        0.232026    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06040902     iterations=     9 aa     0.863851       -0.851916        0.559151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53484896     iterations=    15 aa    -0.350607        -1.00713        0.612787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39515093     iterations=    20 aa      1.97174       -0.315108         1.07090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24353023     iterations=    35 aa    -0.494478        -1.43858        -2.61919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53484896     iterations=    24 aa     0.337786        -1.16205         1.71152    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70495830     iterations=     7 aa     0.105988       -0.975831        -1.31695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97982999     iterations=     8 aa    -0.280757       -0.325364        0.985475    
guidesymopt> BEST orientation guidesym value     -20.70495830     for aa     0.1059875955       -0.9758311011        -1.316947035     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4636797     RMS=    0.6438416261E-02
guidesymcheck> mean and sd:         0.4425190937        0.2891905752 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.8345689677        1.8345689677       -3.7297924928
guidesymcheck> mean and sd:         0.4674181881        0.3299468121 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6183773294        1.7501080569       -3.8043074978
      27        1.8862559768        2.5653830289       -3.8850057757
guidesymcheck> suggest replacing atom       27 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56185 E=     -120.4643609505 steps=   34 RMS= 0.51895E-02                               t=     3394.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56186 E=     -118.6932582516 steps=   63 RMS= 0.65198E-02                               t=     3394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56187 E=    -119.605906317486     steps=   87 RMS= 0.71959E-02 Markov E=    -120.463679728375     t=     3394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56188 E=    -119.362878414093     steps=  118 RMS= 0.64902E-02 Markov E=    -120.463679728375     t=     3394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56189 E=    -119.953073747931     steps=   84 RMS= 0.76397E-02 Markov E=    -120.463679728375     t=     3394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56190 E=    -119.878565109536     steps=   98 RMS= 0.64210E-02 Markov E=    -120.463679728375     t=     3394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56191 E=    -119.290547314082     steps=   63 RMS= 0.75912E-02 Markov E=    -120.463679728375     t=     3394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56192 E=    -120.207031767340     steps=   93 RMS= 0.79398E-02 Markov E=    -120.463679728375     t=     3394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56193 E=    -120.440691811165     steps=  135 RMS= 0.70917E-02 Markov E=    -120.463679728375     t=     3394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56194 E=    -119.838221483056     steps=  140 RMS= 0.72841E-02 Markov E=    -120.463679728375     t=     3394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56195 E=    -120.014711318722     steps=   81 RMS= 0.76289E-02 Markov E=    -120.463679728375     t=     3394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56196 E=    -120.463891747033     steps=   62 RMS= 0.63061E-02 Markov E=    -120.463679728375     t=     3394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56197 E=    -119.288098329821     steps=   71 RMS= 0.73902E-02 Markov E=    -120.463891747033     t=     3394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56198 E=    -119.211351833995     steps=  193 RMS= 0.75282E-02 Markov E=    -120.463891747033     t=     3394.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56199 E=    -120.770690884810     steps=  142 RMS= 0.60965E-02 Markov E=    -120.463891747033     t=     3395.0
guidesymopt> initial guidesym value for identity orientation=    -20.15210815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40463198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31394215     iterations=     6 aa     -1.28925        -1.18167        -1.36341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73925954     iterations=    12 aa      2.03656        -1.95846        -1.66002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34661046     iterations=     8 aa      1.63560        -1.75815        0.351762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16394580     iterations=    15 aa      1.62001       -0.987196        -1.01650    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40463198     iterations=    17 aa    -0.387207        -1.04621        -2.11361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67639066     iterations=    11 aa     0.386613        -2.28390         1.04323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73200081     iterations=    13 aa    -0.979127        -1.28244         2.94669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17966772     iterations=     9 aa      1.97356        0.320694        0.589446E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68885941     iterations=    17 aa    -0.286802        0.714336         1.89945    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40463198     iterations=    15 aa    -0.548138        -1.04224        -2.34113    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.40463198     iterations=    20 aa     -2.09943        0.876843        0.405237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73925954     iterations=     9 aa      1.49608         1.44233       -0.209513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37504825     iterations=    10 aa     0.748860       -0.642482       -0.756442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73200081     iterations=    11 aa      2.12836         1.54307         1.40844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73200081     iterations=    15 aa     0.774217        -2.04752       -0.499208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23899872     iterations=     8 aa     -1.98585        -1.16977        -1.23008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73200081     iterations=    16 aa    -0.568945        -2.33120        -1.12046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16394580     iterations=     7 aa     -1.05912         1.18362        -1.65648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28734685     iterations=    12 aa      2.30830        0.676536        -1.06275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68885941     iterations=    19 aa     0.829674       -0.379372        -2.64855    
guidesymopt> BEST orientation guidesym value     -21.40463198     for aa     -2.099429888        0.8768428908        0.4052365552     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7706909     RMS=    0.6096456911E-02
guidesymcheck> mean and sd:         0.3714267093        0.3125960117 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3282575918        1.3282575918       -3.8724984479
guidesymcheck> mean and sd:         0.3853075180        0.3494313085 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6466959233        2.9749535151       -3.8724984479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56200 E=    -121.124825382640     steps=  136 RMS= 0.66869E-02 Markov E=    -120.770690884810     t=     3395.1
guidesymopt> initial guidesym value for identity orientation=    -20.09069347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15761829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18219846     iterations=    16 aa      2.27234        0.562118E-01     1.88147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11641653     iterations=    16 aa     -2.34154       -0.952760        0.159764    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15761829     iterations=    15 aa      1.04450        0.496457         2.21063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11262954     iterations=     7 aa    -0.406922        0.174812        0.488777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28284530     iterations=    10 aa    -0.915212        -1.12041        -1.67876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42681681     iterations=     8 aa    -0.504410        -1.20877        0.323261    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18219846     iterations=     9 aa    -0.276196         1.36631        0.427860E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41842811     iterations=    12 aa     -2.20435         1.27784        -1.37070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48975034     iterations=    12 aa      2.16950       -0.658712        0.432055    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48975034     iterations=    21 aa    -0.441939        -2.44875        -1.05879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18219846     iterations=    13 aa     -1.70352        0.313798         1.93976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80544011     iterations=    16 aa      2.12839        -1.87998        0.942943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28284530     iterations=    15 aa      1.74080         1.42204        -1.50150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04282716     iterations=    14 aa      1.54459       -0.690460       -0.569299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48975034     iterations=    15 aa      2.22759         1.30593         1.18865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02572214     iterations=    13 aa    -0.407589        0.309289        -2.12293    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15761829     iterations=     7 aa     -2.05215        0.938866        0.364535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48975034     iterations=    10 aa     -1.00174       -0.100127         1.46806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80544011     iterations=    13 aa      2.33148        -1.70747        0.976355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11262954     iterations=     8 aa    -0.486931       -0.111915         1.72865    
guidesymopt> BEST orientation guidesym value     -21.15761829     for aa     -2.294028910        0.3344938131        0.6597749943     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1248254     RMS=    0.6686911741E-02
guidesymcheck> mean and sd:         0.3923843924        0.3066818221 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3916950506        0.2973601036 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56201 E=    -120.535087071370     steps=   95 RMS= 0.60023E-02 Markov E=    -121.124825382640     t=     3395.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56202 E=    -120.505213541351     steps=   98 RMS= 0.52835E-02 Markov E=    -121.124825382640     t=     3395.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56203 E=    -120.872051216647     steps=   87 RMS= 0.73812E-02 Markov E=    -121.124825382640     t=     3395.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56204 E=    -121.084589077189     steps=  119 RMS= 0.68453E-02 Markov E=    -121.124825382640     t=     3395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56205 E=    -121.252275540390     steps=  111 RMS= 0.65416E-02 Markov E=    -121.124825382640     t=     3395.4
guidesymopt> initial guidesym value for identity orientation=    -20.06288527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98895537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32653952     iterations=     8 aa     -1.23146       -0.174706       -0.795341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11165891     iterations=     8 aa     -1.35364        -1.32179        0.878401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27822566     iterations=    11 aa    -0.203215       -0.693424E-01    -3.22768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11264489     iterations=     6 aa      1.72678        0.604393         1.78923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52234840     iterations=    23 aa      2.23188       -0.388739        0.587717    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98895537     iterations=    11 aa     -2.38710       -0.833237         1.11776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05140435     iterations=    10 aa     -2.00730       -0.880993        -1.04426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50969718     iterations=    14 aa     0.636381        0.613700        0.253527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27822566     iterations=    11 aa    -0.113591       -0.120757        -2.25675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01037375     iterations=    15 aa     0.555880        0.503557E-01     1.47513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61021727     iterations=    12 aa    -0.456869        -1.08950        0.389757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52234840     iterations=     8 aa    -0.356263        0.910030       -0.904209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15134744     iterations=     9 aa    -0.953116        -2.85781       -0.952635    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98895537     iterations=    10 aa    -0.922556         2.06373       -0.385655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13376638     iterations=     7 aa      1.10782        -2.19288        -1.36127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06644358     iterations=     5 aa     0.835164       -0.485863       -0.476116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23815788     iterations=     6 aa    -0.782000E-02    -1.87133         1.96277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35106521     iterations=     6 aa    -0.892113         1.10373        0.918511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52234840     iterations=    18 aa    -0.878215        0.374681        0.562750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32653952     iterations=    18 aa      1.61916        -1.88990        -1.70207    
guidesymopt> BEST orientation guidesym value     -20.98895537     for aa     -2.306016902        -1.250194763         1.232389327     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2522755     RMS=    0.6541586103E-02
guidesymcheck> mean and sd:         0.4121803460        0.3684759885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0102835342        2.0102835342       -3.7617903095
guidesymcheck> mean and sd:         0.4279840620        0.3984871932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0728500134        2.0755968168       -3.8672716601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56206 E=    -119.859755976289     steps=   71 RMS= 0.70142E-02 Markov E=    -121.252275540390     t=     3395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56207 E=    -121.167466733218     steps=   73 RMS= 0.74195E-02 Markov E=    -121.252275540390     t=     3395.6
guidesymopt> initial guidesym value for identity orientation=    -19.97960029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23343921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27641727     iterations=    12 aa    -0.443046         3.26662        0.845510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92907827     iterations=    11 aa     -1.74254        0.298669        0.399599E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45807794     iterations=    16 aa     -2.14198         1.49075        -1.15494    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23343921     iterations=    17 aa    -0.859948        -1.01780        -2.68105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45807794     iterations=    10 aa     0.653292E-01    0.995462         1.64417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97554106     iterations=     8 aa      2.66670       -0.676145E-01    0.993287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70614652     iterations=     7 aa     0.852397       -0.225836        -2.54097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45807794     iterations=    13 aa     0.940141       -0.559999        -2.13072    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.23343921     iterations=    24 aa      1.06152        0.538011         2.28245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00944525     iterations=     8 aa     -1.78769       -0.868962        0.773724    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23343921     iterations=    14 aa      1.03451        0.889672E-01     1.60195    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23343921     iterations=     9 aa    -0.753801        -1.03812        -2.55878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88349333     iterations=    11 aa    -0.915145E-01    0.619539        -3.03405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51890554     iterations=    15 aa      2.05551        0.419419       -0.890412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28312676     iterations=    12 aa    -0.891780        0.612343       -0.268094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50618002     iterations=    12 aa    -0.898840        -1.03581        -2.15915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19916282     iterations=    19 aa     0.950582         1.21311        -1.36194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32970819     iterations=    14 aa     -1.03017       -0.575923         2.14274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45807794     iterations=    13 aa     0.746849        0.464246       -0.117458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45807794     iterations=    25 aa     0.421091        0.807090        0.878661    
guidesymopt> BEST orientation guidesym value     -21.23343921     for aa     0.7723602215         2.381281613        -1.105316643     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1674667     RMS=    0.7419493635E-02
guidesymcheck> mean and sd:         0.4225984781        0.4216641443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.5839094421        2.5839094421       -3.7692034297
guidesymcheck> mean and sd:         0.4038704187        0.4144300894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.5931348383        2.6184078261       -3.8844925930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56208 E=    -121.085724474984     steps=   58 RMS= 0.42375E-02 Markov E=    -121.167466733218     t=     3395.6
guidesymopt> initial guidesym value for identity orientation=    -19.97615900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24458193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86124169     iterations=     9 aa    -0.320033        0.159288        -1.11913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48539074     iterations=     9 aa     -1.11460       -0.481224       -0.512087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88888377     iterations=    11 aa     0.391445         1.00889       -0.141741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93880725     iterations=    10 aa     0.537195       -0.452493        -1.36417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07674215     iterations=     5 aa     -1.78844       -0.364417E-01     1.25183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22387776     iterations=    18 aa     -1.68577        0.870098       -0.854646    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24458193     iterations=     8 aa      2.72872         1.41984        -1.45665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86124169     iterations=     9 aa    -0.304028        0.207784        -1.39141    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24458193     iterations=    15 aa     -1.22188        -2.92636         1.44904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94870486     iterations=    20 aa      1.46031        -1.56338         1.21338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88888377     iterations=    16 aa     0.308635         1.03615        0.346213E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98530944     iterations=    10 aa     -1.66674         1.42156       -0.486006    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24458193     iterations=    11 aa      1.06041        0.609193         2.38731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08056177     iterations=    10 aa    -0.681852        -1.69951       -0.762989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87541912     iterations=    12 aa    -0.194698E-01    -2.81079         1.39284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35447474     iterations=    12 aa      3.42767        0.632608        0.840230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22387776     iterations=     8 aa      1.02514        0.966897         1.04506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35447474     iterations=    10 aa     -2.65130       -0.200477       -0.703201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99587551     iterations=    16 aa     0.829516         1.46281        -1.04423    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43228716     iterations=    31 aa     0.798912        -1.19594         2.45209    
guidesymopt> BEST orientation guidesym value     -21.24458193     for aa      2.728718313         1.419837962        -1.456646146     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0857245     RMS=    0.4237497266E-02
guidesymcheck> mean and sd:         0.3982739710        0.3613019534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5652094290        1.5652094290       -3.7320401433
guidesymcheck> mean and sd:         0.4020683669        0.3718888003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5569857681        1.5723071816       -3.8542100543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56209 E=    -120.530592098711     steps=  133 RMS= 0.59060E-02 Markov E=    -121.085724474984     t=     3395.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56210 E=    -120.644004138765     steps=   62 RMS= 0.74931E-02 Markov E=    -121.085724474984     t=     3395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56211 E=    -121.085516058466     steps=   52 RMS= 0.54332E-02 Markov E=    -121.085724474984     t=     3395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56212 E=    -119.963961814983     steps=  175 RMS= 0.79050E-02 Markov E=    -121.085516058466     t=     3395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56213 E=    -118.863742758463     steps=  147 RMS= 0.79973E-02 Markov E=    -121.085516058466     t=     3396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56214 E=    -120.559478391696     steps=   73 RMS= 0.71057E-02 Markov E=    -121.085516058466     t=     3396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56215 E=    -119.508013211183     steps=  235 RMS= 0.66697E-02 Markov E=    -121.085516058466     t=     3396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56216 E=    -120.018704010190     steps=  141 RMS= 0.62122E-02 Markov E=    -121.085516058466     t=     3396.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56217 E=    -119.013812297482     steps=   62 RMS= 0.78799E-02 Markov E=    -121.085516058466     t=     3396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56218 E=    -120.859391914583     steps=   57 RMS= 0.70522E-02 Markov E=    -121.085516058466     t=     3396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56219 E=    -121.155360531540     steps=   75 RMS= 0.69494E-02 Markov E=    -121.085516058466     t=     3396.3
guidesymopt> initial guidesym value for identity orientation=    -20.08694302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12229367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96630656     iterations=    13 aa      1.72229         2.15901       -0.550389    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26062022     iterations=    13 aa     -1.03835        -1.68075         1.22488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40886429     iterations=    14 aa    -0.952186        0.472038        0.523154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90489894     iterations=    11 aa     -1.97521        -1.45611        -1.36341    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12229367     iterations=    15 aa      2.22908         1.81889        -1.42491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13023718     iterations=    17 aa     -1.82941        0.494889         2.18354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40886429     iterations=    12 aa     0.551627         1.22627        -2.20099    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97704397     iterations=     9 aa     0.938772       -0.121353        -2.76535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28868185     iterations=    18 aa      1.95984        -2.63566       -0.793926E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03295102     iterations=    10 aa      2.67669        0.217579         1.02659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45357942     iterations=    18 aa     0.956195       -0.774849E-01    -1.26787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59953590     iterations=     7 aa     0.205846        -1.21212         1.67657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13023718     iterations=    18 aa     -1.66761        0.682381         2.01715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97704397     iterations=    18 aa      1.44196        -2.18892        0.655633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59953590     iterations=    14 aa    -0.291633        -1.07462        0.913659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90715672     iterations=    15 aa     0.369496         1.10943       -0.934999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28868185     iterations=     6 aa    -0.132942       -0.132200        -2.20277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40886429     iterations=    12 aa     0.555520        -2.09327       -0.668150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40886429     iterations=    11 aa     -1.14350        0.727548E-02     1.33645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28868185     iterations=     6 aa      3.03058        0.822593       -0.238365    
guidesymopt> BEST orientation guidesym value     -21.12229367     for aa     -2.355522744        -1.022451025         1.197226943     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1553605     RMS=    0.6949357366E-02
guidesymcheck> mean and sd:         0.4138047061        0.3653560909 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5398229107        1.5398229107       -3.7671170473
guidesymcheck> mean and sd:         0.3988455460        0.3370503874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4969892958        1.6259032472       -3.7248316583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56220 E=    -121.154872240224     steps=   51 RMS= 0.79425E-02 Markov E=    -121.155360531540     t=     3396.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56221 E=    -120.892742763646     steps=  117 RMS= 0.76605E-02 Markov E=    -121.154872240224     t=     3396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56222 E=    -120.404782195471     steps=   64 RMS= 0.60461E-02 Markov E=    -121.154872240224     t=     3396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56223 E=    -119.374716388110     steps=  126 RMS= 0.73133E-02 Markov E=    -121.154872240224     t=     3396.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56224 E=    -120.304280359202     steps=  120 RMS= 0.58002E-02 Markov E=    -121.154872240224     t=     3396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56225 E=    -120.655946673863     steps=   77 RMS= 0.76491E-02 Markov E=    -121.154872240224     t=     3396.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56226 E=    -120.501924146597     steps=  110 RMS= 0.77688E-02 Markov E=    -121.154872240224     t=     3396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56227 E=    -120.048055014063     steps=  149 RMS= 0.58004E-02 Markov E=    -121.154872240224     t=     3396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56228 E=    -121.003265057551     steps=   70 RMS= 0.71556E-02 Markov E=    -121.154872240224     t=     3396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56229 E=    -120.065940148258     steps=   94 RMS= 0.77612E-02 Markov E=    -121.154872240224     t=     3396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56230 E=    -120.482843580465     steps=  108 RMS= 0.66405E-02 Markov E=    -121.154872240224     t=     3397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56231 E=    -118.981592205209     steps=  144 RMS= 0.58775E-02 Markov E=    -121.154872240224     t=     3397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56232 E=    -121.155027648235     steps=   53 RMS= 0.74219E-02 Markov E=    -121.154872240224     t=     3397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56233 E=    -119.829750030730     steps=   96 RMS= 0.52705E-02 Markov E=    -121.155027648235     t=     3397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56234 E=    -119.953223275017     steps=   74 RMS= 0.71635E-02 Markov E=    -121.155027648235     t=     3397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56235 E=    -120.535474461767     steps=  101 RMS= 0.55786E-02 Markov E=    -121.155027648235     t=     3397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56236 E=    -120.934408696185     steps=   74 RMS= 0.71863E-02 Markov E=    -121.155027648235     t=     3397.3
guidesymopt> initial guidesym value for identity orientation=    -20.10672307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11627871    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11627871     iterations=    11 aa     -1.10202         1.93780       -0.262431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35831720     iterations=    14 aa      1.59609        -1.39381        0.120228E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51980897     iterations=    15 aa     -1.10910       -0.166433        -1.11703    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11627871     iterations=     9 aa     -1.59227         1.54265        0.505928E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11627871     iterations=    12 aa     -1.02865         1.98273       -0.304421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18840256     iterations=    11 aa     -1.81897       -0.133322       -0.982021E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51980897     iterations=    18 aa     -1.18951        0.156814        -1.61084    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11627871     iterations=    25 aa     0.890998       -0.343107        0.829086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51980897     iterations=    13 aa     0.950368E-01     2.21837        0.891536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98867114     iterations=     7 aa     -1.42352         1.94011        -1.34950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83834863     iterations=    18 aa     0.112297        -1.39594        -2.75359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31931767     iterations=     7 aa     0.810791E-01   -0.111127        0.744647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39265962     iterations=    16 aa     -1.63755        -1.52972        0.146431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35831720     iterations=    10 aa    -0.973679        -2.29766        -1.32588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28524563     iterations=    13 aa      1.83194        -1.38943        -1.99408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18840256     iterations=    18 aa     0.199341        -1.95542        -2.53347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51980897     iterations=    13 aa      2.16065        0.287330       -0.756555    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11627871     iterations=    10 aa     -1.04897         1.97060       -0.292898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31931767     iterations=    13 aa     0.533671E-01   -0.123894        0.298156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39265962     iterations=    15 aa     0.131837        0.999889         1.52186    
guidesymopt> BEST orientation guidesym value     -21.11627871     for aa     -1.102016595         1.937796804       -0.2624305702     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9344087     RMS=    0.7186266623E-02
guidesymcheck> mean and sd:         0.4194638389        0.3519225735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4756188493        1.4756188493       -3.4532888118
guidesymcheck> mean and sd:         0.4124061749        0.3349681520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4388056039        1.5700799683       -3.7966988425
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56237 E=    -120.294449743013     steps=  106 RMS= 0.79578E-02 Markov E=    -120.934408696185     t=     3397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56238 E=    -120.271753146999     steps=  105 RMS= 0.73655E-02 Markov E=    -120.934408696185     t=     3397.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56239 E=    -120.478306159020     steps=  105 RMS= 0.75202E-02 Markov E=    -120.934408696185     t=     3397.6
guidesymopt> initial guidesym value for identity orientation=    -19.96099062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24258017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17834952     iterations=    10 aa      1.65415        0.537216       -0.716093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56456728     iterations=    29 aa     -1.22851        0.763797        -2.44115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78291894     iterations=    13 aa     0.105601        0.497920       -0.363760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90290393     iterations=    19 aa      1.52807       -0.554565         1.88147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52255953     iterations=     8 aa     -1.18540       -0.732259         2.25257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03013191     iterations=    17 aa    -0.359982        -2.88462       -0.460095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56456728     iterations=    18 aa    -0.912732       -0.558350       -0.523260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29494217     iterations=    19 aa     0.327963        -1.88838        -2.43552    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24258017     iterations=    15 aa     -2.16418        -1.67507         1.35193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29494217     iterations=     7 aa     0.654561         1.39435         1.63363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52255953     iterations=    12 aa    -0.656299        0.853154       -0.334260    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24258017     iterations=    12 aa     0.790396       -0.492229        0.472565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02886373     iterations=     8 aa      2.56869        0.959300       -0.542355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29494217     iterations=     7 aa     -1.40999        -1.25438        0.816141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08032255     iterations=    17 aa    -0.218247         2.55141         1.30668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56456728     iterations=    15 aa     -1.88555         1.88756         1.55430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94667500     iterations=     9 aa     -2.29077        0.225788        -1.97841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52255953     iterations=    10 aa      2.15009       -0.226528        0.750165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17726954     iterations=    12 aa      1.94334        -2.15799        0.919937    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24258017     iterations=    12 aa      1.00520        0.994540         2.84740    
guidesymopt> BEST orientation guidesym value     -21.24258017     for aa     0.7903962916       -0.4922285868        0.4725648772     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4783062     RMS=    0.7520225218E-02
guidesymcheck> mean and sd:         0.3610923786        0.2966264875 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3596319632        0.3016312450 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56240 E=    -120.207667436983     steps=  126 RMS= 0.58902E-02 Markov E=    -120.478306159020     t=     3397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56241 E=    -120.178859750456     steps=   86 RMS= 0.75618E-02 Markov E=    -120.478306159020     t=     3397.7
guidesymopt> initial guidesym value for identity orientation=    -20.12244235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55231799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55645474     iterations=    11 aa     0.195767         1.25746        -1.81978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.55231799     iterations=    10 aa      1.01079       -0.239951E-01     1.42948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.55231799     iterations=    10 aa     0.203185         2.38245       -0.894543    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.55231799     iterations=    16 aa     0.504822       -0.774204       -0.361504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41927039     iterations=    14 aa     0.348720E-01     1.44938        0.323253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34039863     iterations=     8 aa     -2.03178        0.127957       -0.261719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63541454     iterations=    21 aa    -0.361853E-01     2.29906        0.983924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68549605     iterations=    13 aa     -2.35238        0.771958       -0.970126    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.55231799     iterations=     8 aa      1.06557        0.563359         2.33749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13690169     iterations=     7 aa      1.87134        -1.60603       -0.118437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68549605     iterations=    10 aa      2.64612        -1.68109         1.39463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63541454     iterations=    15 aa     0.772639        -1.19603         2.51807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63541454     iterations=    12 aa     0.863882         1.98668        0.521275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55645474     iterations=    12 aa     -1.17122       -0.765942         2.23961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13690169     iterations=     6 aa    -0.734127       -0.142818         1.46592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25968517     iterations=    12 aa     -1.74703       -0.266289         1.41350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63541454     iterations=    24 aa      1.54771         1.45076        0.437201E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55645474     iterations=    13 aa      2.19420        0.745928         1.18608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12864648     iterations=    11 aa      1.01522        -2.47527       -0.201792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68549605     iterations=    11 aa     0.913998        0.124902       -0.977560    
guidesymopt> BEST orientation guidesym value     -21.55231799     for aa      1.065571858        0.5633585565         2.337493057     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1788598     RMS=    0.7561833848E-02
guidesymcheck> mean and sd:         0.3223903863        0.2913547771 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3399610689        0.3325595298 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.3962268620        1.6269431844       -3.5200769585
      23        1.4186455286        1.5094731638       -3.7590088214
guidesymcheck> suggest replacing atom       23 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56242 E=     -120.5005732066 steps=  104 RMS= 0.77370E-02                               t=     3397.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56243 E=     -120.2025933159 steps=  129 RMS= 0.59825E-02                               t=     3397.9
guidesymcheck> new minimum improves the energy from     -120.1788598     to     -120.5005732    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56244 E=    -119.271338605121     steps=   61 RMS= 0.66547E-02 Markov E=    -120.500573206615     t=     3397.9
guidesymopt> initial guidesym value for identity orientation=    -20.32901157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58376515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42882825     iterations=     9 aa     -1.56175        0.350883        -1.55089    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.58376515     iterations=    11 aa     0.337415E-01    -1.03784        -1.33120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80205430     iterations=    19 aa     -1.16686        0.834475E-01     1.23604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44693365     iterations=     6 aa     -1.69106        0.701461         2.15506    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.58376515     iterations=    19 aa     0.593336         2.34890        -1.05898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33389279     iterations=    10 aa      2.36900        -1.82022        0.128090    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42882825     iterations=     9 aa      1.63100        -1.73861        -2.01003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80205430     iterations=    18 aa     -1.24074       -0.465153         1.97728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85717208     iterations=    12 aa      1.08674         1.90625        0.481440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51070621     iterations=    10 aa     -1.03789        0.860954         2.44292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85717208     iterations=     9 aa      2.04047        0.744981       -0.326150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85717208     iterations=     7 aa     0.145633        -1.17385         1.91871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37405919     iterations=     9 aa    -0.971317       -0.147397         2.38479    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.58376515     iterations=    25 aa     -1.90818         1.10489        0.324002    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.58376515     iterations=    18 aa     -1.57426         1.51777        0.515495E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27601022     iterations=    13 aa      1.03584        -2.11236        -1.61770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85717208     iterations=    22 aa     -1.02980       -0.936227E-01   -0.991241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80205430     iterations=    21 aa     0.380645        -2.11395       -0.763456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44693365     iterations=     9 aa      1.70688        -1.19085         1.58021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73216938     iterations=     8 aa     -1.09487        -1.48860         1.17857    
guidesymopt> BEST orientation guidesym value     -21.58376515     for aa     0.5933359950         2.348904817        -1.058976460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5005732     RMS=    0.6654702502E-02
guidesymcheck> mean and sd:         0.3514005379        0.2786252581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.3870142210        1.3870142210       -3.6866232715
guidesymcheck> mean and sd:         0.3564877362        0.3119731202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6668183217        2.4786610139       -3.7333908150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56245 E=    -119.393550912569     steps=  115 RMS= 0.72934E-02 Markov E=    -120.500573206615     t=     3398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56246 E=    -120.228771398909     steps=  182 RMS= 0.70754E-02 Markov E=    -120.500573206615     t=     3398.1
guidesymopt> initial guidesym value for identity orientation=    -20.46815137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47328830    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49586318     iterations=    11 aa     -1.57755         1.03403        -1.08520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09013738     iterations=     6 aa     -1.19808       -0.845759        -1.30634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18373854     iterations=     9 aa     0.186730        -1.53141        -1.34943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04527183     iterations=    26 aa     -1.20747       -0.876797        0.673765    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59934950     iterations=    13 aa    -0.708870       -0.698454        0.208276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10631324     iterations=     9 aa     0.920979        -1.92647         1.97470    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65741154     iterations=    13 aa     0.604515        -1.83388       -0.904879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36181300     iterations=    15 aa    -0.702237         1.41179         2.14550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22374621     iterations=    10 aa    -0.260172        -2.33967       -0.593225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10351508     iterations=     7 aa     0.423717        0.425310         1.09713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48087755     iterations=     9 aa      1.64515        -1.16687       -0.202578    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68364934     iterations=    13 aa    -0.436185E-01     1.04700         1.45271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55855733     iterations=    12 aa      1.56189        -2.46283        0.266985    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98792607     iterations=    11 aa      1.24050         2.34640        -1.20913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47328830     iterations=    30 aa    -0.231776E-01   -0.726053E-01    -1.46835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36181300     iterations=    11 aa      1.38517       -0.602800        -1.97445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29061921     iterations=    18 aa     -2.26274       -0.715324        -1.00519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10351508     iterations=    21 aa     -2.15155         1.65188       -0.610839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18373854     iterations=    14 aa     -1.23385        -1.63047        -2.43300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49586318     iterations=    13 aa    -0.512292         2.01891         2.48984    
guidesymopt> BEST orientation guidesym value     -20.98792607     for aa      1.240502712         2.346396731        -1.209132391     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2287714     RMS=    0.7075437093E-02
guidesymcheck> mean and sd:         0.4061473810        0.3066648659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3311538811        1.3311538811       -3.4593077380
guidesymcheck> mean and sd:         0.4106688457        0.3236694062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5619562791        2.3338942714       -3.7644764881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56247 E=    -118.475086689075     steps=   85 RMS= 0.73915E-02 Markov E=    -120.228771398909     t=     3398.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56248 E=    -120.392140259097     steps=  103 RMS= 0.63207E-02 Markov E=    -120.228771398909     t=     3398.3
guidesymopt> initial guidesym value for identity orientation=    -20.60713683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67522938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66374164     iterations=    10 aa     0.187661         1.62843        -1.81258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31096149     iterations=    11 aa      2.00335         1.71004         1.87817    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75495890     iterations=    10 aa     -1.98496       -0.504934       -0.518027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25200857     iterations=    15 aa     0.961641       -0.211390       -0.869616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36663192     iterations=    10 aa     0.728071        -2.24454        0.740701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09542814     iterations=    18 aa     -1.66417       -0.774803        -1.81128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26929319     iterations=    10 aa     -1.63274         2.31328        0.834997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25200857     iterations=     9 aa     0.553180        -2.69471         1.41397    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25593630     iterations=    12 aa    -0.422615        -1.52377        -1.94309    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93223423     iterations=    10 aa    -0.546072        -1.04490        -2.39631    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36663192     iterations=    13 aa    -0.391922E-01    0.923135        0.819735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67522938     iterations=     9 aa     0.304516E-01   -0.595120E-01    -2.40819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08639550     iterations=    10 aa     -1.04915        -1.21068         1.75376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75495890     iterations=    10 aa    -0.774913E-01    -2.19221         1.07186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55762220     iterations=    11 aa     0.715355E-02    0.197898       -0.354726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10524258     iterations=    12 aa      2.01373        0.223512         1.64378    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09542814     iterations=    14 aa     -1.96070        0.529365         1.81324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35128775     iterations=     9 aa     -1.02672        0.618022        -1.58764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28222341     iterations=    11 aa     0.711489E-01   -0.401249        0.794775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32154514     iterations=    13 aa     0.455796         1.20050        -1.93703    
guidesymopt> BEST orientation guidesym value     -20.93223423     for aa    -0.5460719600        -1.044903584        -2.396306016     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3921403     RMS=    0.6320679421E-02
guidesymcheck> mean and sd:         0.4210887931        0.3558535753 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6746576364        1.6746576364       -3.6543762615
guidesymcheck> mean and sd:         0.4035230363        0.3186504508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.3898130524        3.0644706887       -3.6543762615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56249 E=    -120.500575238806     steps=   74 RMS= 0.61780E-02 Markov E=    -120.392140259097     t=     3398.4
guidesymopt> initial guidesym value for identity orientation=    -20.42794674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47180681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20374079     iterations=     8 aa     0.508838        -2.56801        -1.31644    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36931040     iterations=     8 aa     0.886406       -0.513830        -1.44153    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14306134     iterations=    11 aa      1.78187        -1.16362         1.73316    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31264787     iterations=     7 aa      1.86634         1.55012        0.343116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36931040     iterations=     7 aa     -1.82702         1.60854        -1.01275    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51043539     iterations=    10 aa     -2.39316        0.258643       -0.955098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42643137     iterations=     9 aa    -0.332011        -2.14408         1.73010    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62689136     iterations=    10 aa      1.77189         1.21783       -0.146194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26134452     iterations=    11 aa      2.24734        -1.31693        0.651982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19943603     iterations=    14 aa    -0.917141        -2.75773        0.279703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42002753     iterations=     8 aa     0.231188       -0.463901       -0.566356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42643137     iterations=    11 aa    -0.654991        -1.95049         1.53426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20950135     iterations=     7 aa     0.475377         1.92077       -0.405340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20950135     iterations=     9 aa     0.267493         1.94785       -0.266924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50013285     iterations=     8 aa      1.20827        0.388623E-01    -1.11122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17010107     iterations=    10 aa      1.98526        0.127667       -0.896801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34109385     iterations=    13 aa      2.09386        0.285924        0.589122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40647965     iterations=    12 aa    -0.172384         1.28570       -0.856131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11572513     iterations=    10 aa     0.714369       -0.940374        -1.21029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31264787     iterations=     9 aa    -0.762703         2.78742         1.12601    
guidesymopt> BEST orientation guidesym value     -20.62689136     for aa      1.771889055         1.217834323       -0.1461937277     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5005752     RMS=    0.6178046444E-02
guidesymcheck> mean and sd:         0.4627600131        0.3791780394 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6150793732        1.6150793732       -3.6745772877
       3        1.8367052302        1.8367052302       -3.7904874886
guidesymcheck> suggest replacing atom        3 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56250 E=     -119.0923560903 steps=   63 RMS= 0.62282E-02                               t=     3398.4
guidesymcheck> suggest replacing atom       12 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56251 E=     -118.7993630510 steps=  156 RMS= 0.69203E-02                               t=     3398.5
guidesymcheck> mean and sd:         0.4662902115        0.3658611435 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7643177413        2.4203114066       -2.9091687004
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56252 E=    -118.851519288097     steps=  111 RMS= 0.72065E-02 Markov E=    -120.500575238806     t=     3398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56253 E=    -120.073392766473     steps=  108 RMS= 0.73508E-02 Markov E=    -120.500575238806     t=     3398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56254 E=    -120.262487155207     steps=   80 RMS= 0.56959E-02 Markov E=    -120.500575238806     t=     3398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56255 E=    -118.618628770785     steps=   98 RMS= 0.66434E-02 Markov E=    -120.500575238806     t=     3398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56256 E=    -118.754371058008     steps=   92 RMS= 0.68495E-02 Markov E=    -120.500575238806     t=     3398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56257 E=    -118.761268221501     steps=   80 RMS= 0.64505E-02 Markov E=    -120.500575238806     t=     3398.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56258 E=    -119.142648260046     steps=   92 RMS= 0.69700E-02 Markov E=    -120.500575238806     t=     3398.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56259 E=    -120.310175967781     steps=   83 RMS= 0.72225E-02 Markov E=    -120.500575238806     t=     3399.0
guidesymopt> initial guidesym value for identity orientation=    -20.28290412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84254382    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27660847     iterations=     9 aa    -0.731628        0.303974        0.762219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84254382     iterations=    24 aa     -2.11122        -1.72503         1.29168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35313771     iterations=     8 aa     0.913184       -0.340956        -1.19143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22511554     iterations=    18 aa     -1.13284       -0.138755E-01    0.747988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31231624     iterations=    19 aa      2.72578        0.678742        0.940632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28679951     iterations=     9 aa     0.497581        -2.01409        0.775072    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84254382     iterations=     9 aa     0.915703       -0.188921        0.999720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61064986     iterations=    12 aa      2.10243       -0.365265       -0.678168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22094319     iterations=     8 aa     0.214549         1.27965       -0.102592    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84254382     iterations=     8 aa    -0.365625        -1.05327        -2.13862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16072272     iterations=     9 aa     -1.05062         1.24559       -0.138060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18541718     iterations=    13 aa    -0.948619         1.74003        0.586325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29465622     iterations=    12 aa     -1.60131         1.79262        0.434149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29465622     iterations=    10 aa      1.22272         2.17287       -0.728302    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84254382     iterations=    18 aa      1.24633         2.34350        -1.23067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22511554     iterations=     7 aa    -0.486996        -2.45639        -1.50654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44461166     iterations=     8 aa      2.13168        0.671880         1.34718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04937043     iterations=     7 aa     -1.85469         1.03829        -2.12273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75436647     iterations=    12 aa      1.27983        -2.18384         1.64500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35313771     iterations=     9 aa     0.923975       -0.253793        -1.02729    
guidesymopt> BEST orientation guidesym value     -20.84254382     for aa     -1.172315109         1.940003150       -0.3065233873     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3101760     RMS=    0.7222523245E-02
guidesymcheck> mean and sd:         0.3958478149        0.2842593390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3200523259        1.3200523259       -3.4630811837
guidesymcheck> mean and sd:         0.4199545296        0.3310788581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4547062692        2.1955925788       -3.5374224104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56260 E=    -119.990157349868     steps=   75 RMS= 0.71569E-02 Markov E=    -120.310175967781     t=     3399.0
guidesymopt> initial guidesym value for identity orientation=    -20.36891348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01661238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58774767     iterations=    10 aa     0.736115         2.05435         1.02287    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01661238     iterations=    10 aa     0.746132       -0.506240        0.291621    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61656055     iterations=     8 aa      2.32470        0.430973       -0.157408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17302436     iterations=     8 aa      1.09896        -1.01708        0.865324E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49619559     iterations=    11 aa     -1.28342       -0.243813        -1.31873    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01661238     iterations=    21 aa     0.364694E-01   -0.989750        -1.44722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70006968     iterations=    14 aa    -0.712099        0.998425         2.53176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38971662     iterations=    14 aa     0.246566        -2.03317        0.649245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72306258     iterations=     9 aa     -1.78297       -0.927596       -0.194922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58803760     iterations=    11 aa      2.24042         1.43679         1.55150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07288665     iterations=     6 aa      2.47105       -0.866773E-01     1.72519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40719242     iterations=    10 aa      1.21445         1.19970         1.53129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55019798     iterations=    17 aa    -0.484562        0.632423       -0.159419E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40719242     iterations=    18 aa     0.467940         2.26692        -2.13748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70006968     iterations=    11 aa     -1.67842        -1.50381       -0.762236E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43519098     iterations=    14 aa    -0.804521        0.708439       -0.740196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70006968     iterations=    12 aa      1.90631        -2.04646         1.33055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55019798     iterations=    23 aa    -0.407941        0.686703       -0.238823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58803760     iterations=    11 aa     -1.66213        -1.91312        -1.44275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72306258     iterations=     9 aa      1.03827        0.480222       -0.353744    
guidesymopt> BEST orientation guidesym value     -21.01661238     for aa     0.3646939813E-01   -0.9897499177        -1.447217777     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9901573     RMS=    0.7156885612E-02
guidesymcheck> mean and sd:         0.4333995446        0.3706648728 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4085300515        0.3180348818 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56261 E=    -120.095910140803     steps=   73 RMS= 0.42488E-02 Markov E=    -119.990157349868     t=     3399.1
guidesymopt> initial guidesym value for identity orientation=    -20.20447627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64645990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46219219     iterations=     9 aa     0.459427        0.701730        0.205327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51526200     iterations=    11 aa      1.21278        0.403371E-01    -1.07545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20532947     iterations=    16 aa     0.542148E-02    0.193072E-02    0.904440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54732615     iterations=     9 aa      2.11506       -0.506024        0.714035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13171123     iterations=     8 aa     0.640640         1.42667        0.282576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21697395     iterations=    13 aa    -0.493253        -2.11179        -2.34354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54732615     iterations=    12 aa     0.345722         1.18845        -1.81552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27911760     iterations=     6 aa     0.592268        -1.69273        -2.29888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41802903     iterations=    13 aa      2.06997       -0.270699       -0.602638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51526200     iterations=    13 aa     -1.23880        -1.58434        0.339751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22170070     iterations=    20 aa      2.29391        0.462648       -0.122303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22170070     iterations=    12 aa      2.36366       -0.119377       -0.366662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41802903     iterations=     6 aa     -1.03116        0.792035        -1.77857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46219219     iterations=    11 aa      1.01275       -0.551675        -2.54568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14684157     iterations=     8 aa      1.28250        -1.93145       -0.456796    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64645990     iterations=    13 aa      2.20573         1.89548        -1.41114    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64645990     iterations=    15 aa     -2.18953        0.647273        0.504041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16403412     iterations=    13 aa      1.81627         1.57005         1.33693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21939030     iterations=    10 aa    -0.740434        0.298697         1.74481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54732615     iterations=    23 aa    -0.637033        0.837411       -0.151839    
guidesymopt> BEST orientation guidesym value     -20.64645990     for aa     -2.189530932        0.6472728844        0.5040412109     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0959101     RMS=    0.4248756145E-02
guidesymcheck> mean and sd:         0.4421586931        0.3323427408 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4557520705        0.3506441118 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56262 E=    -119.400013381693     steps=  135 RMS= 0.50265E-02 Markov E=    -120.095910140803     t=     3399.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56263 E=    -119.403579043984     steps=   76 RMS= 0.72838E-02 Markov E=    -120.095910140803     t=     3399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56264 E=    -120.282898297704     steps=   72 RMS= 0.44189E-02 Markov E=    -120.095910140803     t=     3399.3
guidesymopt> initial guidesym value for identity orientation=    -20.25086014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67166010    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71996940     iterations=     9 aa    -0.896966         2.32122         1.31558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19187112     iterations=     7 aa      1.95433         1.34062       -0.599017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09036532     iterations=     8 aa     0.695580        -1.08911        0.883073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09036532     iterations=    10 aa     -1.14915       -0.865494        -1.67125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32435984     iterations=    10 aa      1.46442        -2.64479        0.893809E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32435984     iterations=    11 aa    -0.147308       -0.251642E-03     2.23016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32435984     iterations=    13 aa      2.16585         2.32713        0.176241    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22737051     iterations=     6 aa      1.87521         2.31486       -0.755034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52986438     iterations=     9 aa     -2.20481         1.49508        -1.32965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64398811     iterations=    13 aa     -1.80758       -0.793270       -0.246410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32435984     iterations=    10 aa    -0.213402E-01    0.118196       -0.553794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71996940     iterations=    12 aa     0.870624         1.98343        0.527459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40572596     iterations=    16 aa     0.656320        0.915727        -2.22903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64398811     iterations=    24 aa     0.844717        -2.25938         1.56001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25462566     iterations=    15 aa      1.04564         1.48372         1.76148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64398811     iterations=    15 aa     0.260252         1.25895         1.33577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25190570     iterations=    17 aa    -0.255746       -0.457227        0.357535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09548953     iterations=     9 aa    -0.367170         1.36241         1.44841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67166010     iterations=    14 aa     0.195385       -0.922247        -1.12074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07411780     iterations=     7 aa     -1.47230         2.63132       -0.556444    
guidesymopt> BEST orientation guidesym value     -20.71996940     for aa     0.8706241894         1.983430440        0.5274594735     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2828983     RMS=    0.4418912548E-02
guidesymcheck> mean and sd:         0.4260482176        0.3232238965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8085332331        1.8085332331       -3.7696819650
guidesymcheck> mean and sd:         0.4544106881        0.3611748484 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56265 E=    -120.493167514512     steps=  112 RMS= 0.58742E-02 Markov E=    -120.282898297704     t=     3399.4
guidesymopt> initial guidesym value for identity orientation=    -20.22191016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75347363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42472937     iterations=    15 aa     -2.39098        -1.70210        -1.30141    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60470501     iterations=    18 aa    -0.585881         1.91044       -0.115028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23792723     iterations=     7 aa    -0.660638       -0.231352         1.18707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62103333     iterations=    12 aa     0.296174E-01    -1.93761        -2.04886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32205213     iterations=    13 aa     -1.85540         2.34797       -0.317346E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24589834     iterations=    12 aa     -1.73817       -0.650092        0.224995    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81491156     iterations=    14 aa     -2.40852       -0.414517        0.920692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42921102     iterations=     9 aa    -0.764798        0.920518       -0.836340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42889374     iterations=    15 aa    -0.442672       -0.191703E-01    -1.10136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60470501     iterations=     8 aa      1.17369       -0.470248         1.41079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42472937     iterations=    18 aa     -1.00092       -0.298515         2.14907    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81491156     iterations=    14 aa      1.01186        0.298612         1.90393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65886518     iterations=     7 aa     -1.12717        0.245840        -1.63311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11443765     iterations=     9 aa     0.120618         2.02593         1.78384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33615338     iterations=     9 aa      2.34648       -0.375751        -1.53765    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81491156     iterations=    14 aa     0.203639E-02   -0.989997        -1.52879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26733103     iterations=    14 aa     0.539809        0.948939       -0.656873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42889374     iterations=     8 aa      2.65999        -1.06338       -0.508836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28158588     iterations=    14 aa     -1.48012       -0.623935        -1.46994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32205213     iterations=     9 aa    -0.305538E-01   -0.174909        -1.96163    
guidesymopt> BEST orientation guidesym value     -20.81491156     for aa      1.011864216        0.2986116466         1.903930309     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4931675     RMS=    0.5874176132E-02
guidesymcheck> mean and sd:         0.4610259058        0.3534653352 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4201694967        0.2743064869 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56266 E=    -119.966802737633     steps=   94 RMS= 0.60869E-02 Markov E=    -120.493167514512     t=     3399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56267 E=    -118.935931252538     steps=   92 RMS= 0.64086E-02 Markov E=    -120.493167514512     t=     3399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56268 E=    -120.324900200739     steps=   70 RMS= 0.76339E-02 Markov E=    -120.493167514512     t=     3399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56269 E=    -119.393364251129     steps=   88 RMS= 0.78715E-02 Markov E=    -120.493167514512     t=     3399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56270 E=    -120.426518700389     steps=   96 RMS= 0.62498E-02 Markov E=    -120.493167514512     t=     3399.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56271 E=    -119.571311359017     steps=   89 RMS= 0.71081E-02 Markov E=    -120.493167514512     t=     3399.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56272 E=    -120.492689620527     steps=   78 RMS= 0.65494E-02 Markov E=    -120.493167514512     t=     3399.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56273 E=    -118.444690941441     steps=   82 RMS= 0.77238E-02 Markov E=    -120.492689620527     t=     3399.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56274 E=    -119.117462255528     steps=   75 RMS= 0.65710E-02 Markov E=    -120.492689620527     t=     3399.9
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56275 E=    -120.492324136160     steps=  129 RMS= 0.78835E-02 Markov E=    -120.492689620527     t=     3400.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56276 E=    -118.950906712612     steps=  152 RMS= 0.73950E-02 Markov E=    -120.492324136160     t=     3400.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56277 E=    -119.361042591610     steps=   93 RMS= 0.64381E-02 Markov E=    -120.492324136160     t=     3400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56278 E=    -119.433684646773     steps=   70 RMS= 0.46805E-02 Markov E=    -120.492324136160     t=     3400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56279 E=    -119.169892799737     steps=  155 RMS= 0.62722E-02 Markov E=    -120.492324136160     t=     3400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56280 E=    -119.515951696120     steps=   61 RMS= 0.69484E-02 Markov E=    -120.492324136160     t=     3400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56281 E=    -119.560315171557     steps=   67 RMS= 0.70363E-02 Markov E=    -120.492324136160     t=     3400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56282 E=    -119.306038389533     steps=   81 RMS= 0.76632E-02 Markov E=    -120.492324136160     t=     3400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56283 E=    -119.239467659384     steps=  106 RMS= 0.58869E-02 Markov E=    -120.492324136160     t=     3400.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56284 E=    -119.169846078553     steps=   89 RMS= 0.77693E-02 Markov E=    -120.492324136160     t=     3400.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56285 E=    -119.985268602558     steps=   68 RMS= 0.63181E-02 Markov E=    -120.492324136160     t=     3400.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56286 E=    -119.494348889960     steps=   67 RMS= 0.75350E-02 Markov E=    -120.492324136160     t=     3400.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56287 E=    -118.562090491789     steps=   99 RMS= 0.61675E-02 Markov E=    -120.492324136160     t=     3400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56288 E=    -119.631834170148     steps=   62 RMS= 0.78375E-02 Markov E=    -120.492324136160     t=     3400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56289 E=    -120.493462899772     steps=  107 RMS= 0.50247E-02 Markov E=    -120.492324136160     t=     3400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56290 E=    -118.921833488234     steps=  102 RMS= 0.68896E-02 Markov E=    -120.493462899772     t=     3400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56291 E=    -119.156594231622     steps=   98 RMS= 0.78206E-02 Markov E=    -120.493462899772     t=     3400.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56292 E=    -120.381560820305     steps=   52 RMS= 0.71906E-02 Markov E=    -120.493462899772     t=     3400.8
guidesymopt> initial guidesym value for identity orientation=    -20.47016091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02501316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70438499     iterations=    10 aa     0.369761         1.16054        -1.94576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02501316     iterations=    12 aa     -2.37915       -0.252250        0.873051    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37186439     iterations=    10 aa     0.671425        0.980035       -0.863955    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64474253     iterations=     7 aa      1.21057         1.26798        -2.44685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75834530     iterations=    17 aa     -1.05636        -1.71704         1.76829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66452660     iterations=    14 aa     0.648266        -2.36567        0.787649E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62315681     iterations=     8 aa      1.65026        -2.50891        0.814933E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72629060     iterations=    17 aa    -0.393292        0.897990         1.86369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44563448     iterations=    10 aa     0.547111        -1.65131        -2.36826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67633271     iterations=    11 aa      2.32336       -0.910974       -0.660621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54599290     iterations=     5 aa    -0.565321        0.118600        -3.00152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66452660     iterations=    12 aa     0.441514E-01    0.695447       -0.463399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95349321     iterations=     9 aa     0.114497        -1.23474        -1.28906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70438499     iterations=    14 aa      1.32591        0.979640        -2.95367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29630018     iterations=     8 aa     0.234820        -1.86166         1.77447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44116567     iterations=    10 aa      2.14961       -0.273134         2.50619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50345160     iterations=     7 aa    -0.323143        -1.47533       -0.410632    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02501316     iterations=    14 aa    -0.128084         2.36630       -0.816678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73217685     iterations=     8 aa     0.994189         2.05012       -0.569014E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70438499     iterations=    16 aa    -0.626317        0.794693       -0.194829    
guidesymopt> BEST orientation guidesym value     -21.02501316     for aa     -2.379149161       -0.2522496701        0.8730505376     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3815608     RMS=    0.7190550697E-02
guidesymcheck> mean and sd:         0.4246490139        0.2937529933 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4445882097        0.3431666566 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5713501033        1.7829396662       -3.7712339716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56293 E=    -119.921104135950     steps=  108 RMS= 0.73021E-02 Markov E=    -120.381560820305     t=     3400.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56294 E=    -119.662320828253     steps=   63 RMS= 0.77410E-02 Markov E=    -120.381560820305     t=     3401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56295 E=    -119.511855971337     steps=   76 RMS= 0.74593E-02 Markov E=    -120.381560820305     t=     3401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56296 E=    -119.936358969186     steps=   78 RMS= 0.66135E-02 Markov E=    -120.381560820305     t=     3401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56297 E=    -119.581895996664     steps=  118 RMS= 0.76224E-02 Markov E=    -120.381560820305     t=     3401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56298 E=    -119.742274407352     steps=   85 RMS= 0.78077E-02 Markov E=    -120.381560820305     t=     3401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56299 E=    -119.092519778183     steps=   72 RMS= 0.77581E-02 Markov E=    -120.381560820305     t=     3401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56300 E=    -120.262849607820     steps=  104 RMS= 0.59713E-02 Markov E=    -120.381560820305     t=     3401.3
guidesymopt> initial guidesym value for identity orientation=    -20.23573568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65896302    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61313748     iterations=     7 aa     0.503066E-01     1.35801         1.59835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97662033     iterations=     8 aa    -0.615379E-01   -0.579239         2.54927    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15277273     iterations=     7 aa      2.26041        -2.04978       -0.580540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32440482     iterations=     8 aa     0.824719       -0.260523         1.85333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13986893     iterations=     7 aa     0.644665        0.664550        -1.44645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12664376     iterations=    13 aa      1.49476        0.314352        0.707422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37955629     iterations=    20 aa    -0.223643       -0.337175       -0.634427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36573257     iterations=     8 aa    -0.246756E-01     1.07435        -1.39558    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36573257     iterations=     7 aa     -1.13186       -0.428345         2.06675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99972825     iterations=     9 aa     -2.26085        0.329164        -1.94055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25833984     iterations=    18 aa      2.07162       -0.624712E-01     2.14409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27938741     iterations=    18 aa      1.87430       -0.583737        0.848392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36573257     iterations=     9 aa     0.795175        -2.05309       -0.476910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28164078     iterations=     7 aa     0.696070E-01    0.499094E-02    -2.81352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32440482     iterations=     9 aa     0.186289       -0.714752       -0.611008E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61313748     iterations=    15 aa      1.02912        -2.22186         1.63615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41947208     iterations=    11 aa     -1.32326        0.391441        0.406038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61313748     iterations=    18 aa     0.964447        -1.53107        -2.66340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09691791     iterations=    16 aa    -0.536769        -1.86432       -0.453730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10341676     iterations=     9 aa     0.344462        0.287408        0.934340    
guidesymopt> BEST orientation guidesym value     -20.65896302     for aa    -0.1012614872         2.390677036       -0.8247898911     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2628496     RMS=    0.5971259725E-02
guidesymcheck> mean and sd:         0.4531966989        0.2851325080 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4899334738        0.3458770412 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56301 E=    -119.982423971787     steps=  106 RMS= 0.76778E-02 Markov E=    -120.262849607820     t=     3401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56302 E=    -118.448570610764     steps=  158 RMS= 0.70448E-02 Markov E=    -120.262849607820     t=     3401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56303 E=    -120.627413160471     steps=   94 RMS= 0.59155E-02 Markov E=    -120.262849607820     t=     3401.5
guidesymopt> initial guidesym value for identity orientation=    -20.21149184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14351894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25394963     iterations=    17 aa     -2.56733         1.88359       -0.489462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07775204     iterations=    13 aa      1.23410         1.26230         1.66869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12478705     iterations=    12 aa      2.56341        0.834331       -0.845718    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01840048     iterations=     9 aa     0.197364        0.417382        -2.60955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42578274     iterations=    14 aa      1.17151        0.994806        -2.81153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52468334     iterations=     8 aa    -0.813096       -0.662973       -0.115451E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35338716     iterations=     7 aa      1.06287        -1.59873       -0.238174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66145736     iterations=    10 aa     0.241723E-01     1.37339         1.71141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29138263     iterations=     8 aa      1.14722        0.622271        0.547408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24833391     iterations=     9 aa     -1.70542        0.771305         1.48207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14695091     iterations=     9 aa     -1.34029        0.869291         1.84060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23595047     iterations=    10 aa     0.206790        -1.19196       -0.439242    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14351894     iterations=    12 aa     0.204073         2.39787       -0.915962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12563402     iterations=     8 aa      1.71430       -0.894782       -0.440786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44903709     iterations=    20 aa     -2.43578        0.892209E-01    -1.00950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14695091     iterations=    12 aa     -1.81519        0.381494         2.36820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42578274     iterations=    15 aa     -1.59985        -2.07484        -1.40962    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14351894     iterations=    18 aa     -1.51694         1.63178       -0.559104E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42578274     iterations=    11 aa     -2.30323        -1.68244        -1.54898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24833391     iterations=    13 aa      1.21558        -1.06733         1.11893    
guidesymopt> BEST orientation guidesym value     -21.14351894     for aa     0.2040730209         2.397866961       -0.9159624364     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6274132     RMS=    0.5915493492E-02
guidesymcheck> mean and sd:         0.3968760127        0.3235827272 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4252166301        1.4252166301       -3.6723897284
guidesymcheck> mean and sd:         0.4108374057        0.3504349181 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56304 E=    -119.999489148969     steps=  165 RMS= 0.60235E-02 Markov E=    -120.627413160471     t=     3401.6
guidesymopt> initial guidesym value for identity orientation=    -20.09271383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14724177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35238139     iterations=     9 aa    -0.721276        0.379810        -1.70251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35238139     iterations=    14 aa    -0.732984       -0.852497E-02   -0.760627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36394117     iterations=    19 aa     0.389821        0.870685        0.852316    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41964723     iterations=    12 aa    -0.415809       -0.875445        0.535915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01412520     iterations=     5 aa     -1.45458        -2.50842        0.605345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06226898     iterations=    10 aa      1.19236         2.17201         1.07436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41964723     iterations=    11 aa     -2.61216         1.45289         1.50978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36394117     iterations=    11 aa      1.02181       -0.159807        -1.55597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01412520     iterations=    24 aa     -2.33433         1.40039       -0.258567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05528725     iterations=    12 aa     -1.33289         1.19042         1.09708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36394117     iterations=     7 aa     0.948225       -0.905523        -2.61913    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19360721     iterations=    10 aa      1.05070        -1.44820        -1.45576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52159732     iterations=    14 aa     0.603013        -2.23449       -0.522926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21775211     iterations=     6 aa     -3.04241       -0.447840        0.125127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36522058     iterations=     8 aa      1.12078        -2.27119         1.15037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19360721     iterations=    10 aa      1.54491        0.359432        0.334310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36394117     iterations=    12 aa    -0.542390         1.11281         2.42136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13759541     iterations=     9 aa      1.42912        0.843425        0.526876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32960317     iterations=    19 aa    -0.697479        0.289079         1.71115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21775211     iterations=    13 aa    -0.797827E-01   -0.122331        -2.77655    
guidesymopt> BEST orientation guidesym value     -21.14724177     for aa     -2.377889222       -0.7103310037         1.123603677     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9994891     RMS=    0.6023462725E-02
guidesymcheck> mean and sd:         0.3592889529        0.2995893382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7262640011        1.7262640011       -3.6672419996
guidesymcheck> mean and sd:         0.3667099354        0.3055331156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7226305807        1.7911551879       -3.5799836057
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56305 E=    -120.211581509972     steps=  147 RMS= 0.71910E-02 Markov E=    -119.999489148969     t=     3401.7
guidesymopt> initial guidesym value for identity orientation=    -20.13592979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05646318    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05646318     iterations=    11 aa      1.07100        0.679278E-01     1.59473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49572525     iterations=    24 aa      1.20073         1.79256        0.879147E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36464598     iterations=     9 aa    -0.534078        -1.83234        -2.46671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25607375     iterations=    16 aa      1.17911        -1.97062         1.23272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22081098     iterations=    13 aa     -1.72071         1.54280        -2.24388    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05646318     iterations=    15 aa     0.741554         2.34457        -1.11011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37241285     iterations=    11 aa    -0.942298       -0.702691       -0.203564    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09004574     iterations=    15 aa     0.576236         2.03594         1.05455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19501343     iterations=     7 aa     0.851011       -0.721564         1.05552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22189166     iterations=     9 aa      1.26749       -0.316364        -1.37698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37131056     iterations=     9 aa      1.37759        -2.45468       -0.107594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11611140     iterations=     8 aa    -0.601149E-01    -1.05983        -2.50433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25607375     iterations=     7 aa     -1.34381        0.866884         2.57161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21481037     iterations=     8 aa     -2.34336        0.136679       -0.368358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31201918     iterations=     9 aa     -1.32547        0.461612         1.15304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46781610     iterations=    13 aa      1.00423       -0.397420        -2.68329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47203263     iterations=     6 aa    -0.236507        -2.43317       -0.849183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36464598     iterations=    14 aa    -0.137046         2.18800        -1.58704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36464598     iterations=     7 aa     -1.50848         1.06714       -0.446591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36464598     iterations=    10 aa     0.865798         1.50024         2.18224    
guidesymopt> BEST orientation guidesym value     -21.05646318     for aa      1.071002368        0.6792781295E-01     1.594725253     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2115815     RMS=    0.7191031841E-02
guidesymcheck> mean and sd:         0.3985569040        0.3070987914 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4040538093        0.3164806981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4652561511        1.5022688952       -3.5078796999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56306 E=    -119.861766849279     steps=   73 RMS= 0.68892E-02 Markov E=    -120.211581509972     t=     3401.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56307 E=    -119.055055008742     steps=  122 RMS= 0.67743E-02 Markov E=    -120.211581509972     t=     3401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56308 E=    -120.015161206197     steps=   68 RMS= 0.67915E-02 Markov E=    -120.211581509972     t=     3401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56309 E=    -119.823623264630     steps=  125 RMS= 0.66691E-02 Markov E=    -120.211581509972     t=     3402.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56310 E=    -119.243412814578     steps=   72 RMS= 0.61284E-02 Markov E=    -120.211581509972     t=     3402.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56311 E=    -119.976207161228     steps=   80 RMS= 0.75376E-02 Markov E=    -120.211581509972     t=     3402.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56312 E=    -120.260498255880     steps=   75 RMS= 0.60334E-02 Markov E=    -120.211581509972     t=     3402.1
guidesymopt> initial guidesym value for identity orientation=    -19.89333620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77701447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30202409     iterations=    13 aa     0.134749E-01     1.20449        -2.01346    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29767237     iterations=    18 aa     0.133976E-01    -1.77132        -1.97381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20796292     iterations=    17 aa     0.779433        -1.66595        -1.60626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17523594     iterations=     6 aa     0.659987         1.19475       -0.374107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30182021     iterations=    16 aa      1.97383        0.997244       -0.432596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28608861     iterations=    17 aa     0.272192       -0.585632E-01     2.48833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07176791     iterations=     9 aa     -2.84573       -0.303033       -0.390417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10716710     iterations=    17 aa     0.970294         1.17394        -1.41878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07176791     iterations=    11 aa     0.890599        -2.75615        0.445274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30182021     iterations=     8 aa    -0.111795        -1.01546         1.11913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22229542     iterations=    14 aa     0.514085        0.868702        0.724686    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17972960     iterations=     8 aa    -0.892070        0.875654E-01     2.46651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84305818     iterations=    10 aa     -2.19378         1.54322        0.881721    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20981065     iterations=    13 aa    -0.493989        -1.91988        -1.07554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28608861     iterations=    13 aa    -0.120719       -0.193475        -1.32800    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77701447     iterations=     8 aa     0.752231       -0.596517        0.264231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83098672     iterations=     7 aa     0.317150         1.05567         2.92233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20220127     iterations=     7 aa    -0.842564         1.92158         1.10419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28608861     iterations=    13 aa     0.899817E-01   -0.195570        0.642400    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77701447     iterations=    17 aa     -2.33227        0.306242E-01    0.868357    
guidesymopt> BEST orientation guidesym value     -20.77701447     for aa     -2.332270509        0.3062423730E-01    0.8683567150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2604983     RMS=    0.6033418909E-02
guidesymcheck> mean and sd:         0.4190319175        0.3108127781 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3862649270        0.2733251573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56313 E=    -120.133564218215     steps=   91 RMS= 0.70659E-02 Markov E=    -120.260498255880     t=     3402.2
guidesymopt> initial guidesym value for identity orientation=    -19.93869761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99981875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93895329     iterations=    10 aa      1.38364        -1.06332       -0.886661    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28150977     iterations=     9 aa     -1.15990        0.923162         3.00005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90659665     iterations=    17 aa     0.687825E-01    -1.66591         2.06318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09824425     iterations=    21 aa     -1.97027        0.156885        0.151200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89114430     iterations=    14 aa    -0.894864E-01     2.07226       -0.308642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26156658     iterations=    10 aa    -0.478389E-02    -1.35309         1.49837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93916998     iterations=    11 aa      2.02239        0.395294        -1.59991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00191194     iterations=     7 aa     0.568704        -1.39238        0.522473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09824425     iterations=     9 aa     -1.36872         1.55879       -0.835089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02605842     iterations=     8 aa     0.120588        0.527916E-01    0.774926E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89114430     iterations=    16 aa     0.257343        -1.05124       -0.961983E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02605842     iterations=    16 aa     0.135225       -0.481540E-01    -1.42968    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99981875     iterations=    15 aa    -0.183001        -1.12271        -1.68674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00363820     iterations=    13 aa     -1.49080        -2.58862       -0.538611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89114430     iterations=     7 aa     0.820132       -0.774374        0.934038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28150977     iterations=    12 aa     0.733917        0.547570       -0.266708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16664958     iterations=     9 aa      1.14124        0.893651        -2.25620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99444003     iterations=    13 aa     0.701194       -0.545725        -2.70371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97247532     iterations=     8 aa      1.68226        0.838319         1.14110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04426565     iterations=    11 aa    -0.449188         1.44636         2.23861    
guidesymopt> BEST orientation guidesym value     -20.99981875     for aa     -2.338229742       -0.3849432449         1.053515294     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1335642     RMS=    0.7065854134E-02
guidesymcheck> mean and sd:         0.3921037245        0.3117600716 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3716932020        0.2884302269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3053306290        2.5604876310       -3.6431078743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56314 E=    -119.026224503905     steps=  124 RMS= 0.76595E-02 Markov E=    -120.133564218215     t=     3402.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56315 E=    -119.513079818594     steps=   90 RMS= 0.62577E-02 Markov E=    -120.133564218215     t=     3402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56316 E=    -119.478208620052     steps=  115 RMS= 0.77488E-02 Markov E=    -120.133564218215     t=     3402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56317 E=    -119.255928301706     steps=   98 RMS= 0.75836E-02 Markov E=    -120.133564218215     t=     3402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56318 E=    -119.555017524016     steps=  116 RMS= 0.69844E-02 Markov E=    -120.133564218215     t=     3402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56319 E=    -120.535188646403     steps=  105 RMS= 0.66788E-02 Markov E=    -120.133564218215     t=     3402.6
guidesymopt> initial guidesym value for identity orientation=    -19.76731146    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45951963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83868689     iterations=     7 aa      1.34872        0.294935       -0.554186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01067461     iterations=    13 aa    -0.440543E-01    -1.26583        0.308520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84644965     iterations=    16 aa     0.770850        -1.78388         1.61359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03824394     iterations=    14 aa      1.24758        -1.06084         1.10071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34626174     iterations=    19 aa      2.25787        0.554037        0.754900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07948026     iterations=     8 aa      3.18089        0.344564       -0.330576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34626174     iterations=    16 aa    -0.913852       -0.657857         1.98836    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45951963     iterations=    12 aa     0.839877         2.15187        -1.39915    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45951963     iterations=    16 aa     0.889483E-01    -1.25953        -1.26146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87563989     iterations=    10 aa     0.763458        0.288716        -1.73623    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64206928     iterations=    19 aa     0.449504       -0.860055       -0.593125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07948026     iterations=    12 aa     0.579682E-02   -0.225948       -0.860475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92762747     iterations=    13 aa      2.37021         1.68621        0.247226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07948026     iterations=    12 aa    -0.118905       -0.225682        -1.87658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18646964     iterations=    11 aa      1.07582        -1.00588         2.59297    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64206928     iterations=    24 aa    -0.695074        -1.09752        -2.45964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18660770     iterations=    19 aa    -0.664818        -2.25938       -0.972232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68872111     iterations=     6 aa     0.502803       -0.707157         1.03031    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64206928     iterations=    12 aa     -2.31237       -0.970887         1.19206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09801123     iterations=    14 aa    -0.362823         1.56562        0.387632    
guidesymopt> BEST orientation guidesym value     -20.64206928     for aa     -2.312367382       -0.9708866607         1.192060389     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5351886     RMS=    0.6678821087E-02
guidesymcheck> mean and sd:         0.4578862317        0.3642501977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7485228795        1.7485228795       -2.9247749000
guidesymcheck> mean and sd:         0.4595114955        0.3704981024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56320 E=    -120.521273475748     steps=  123 RMS= 0.78335E-02 Markov E=    -120.535188646403     t=     3402.7
guidesymopt> initial guidesym value for identity orientation=    -19.84866555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75766867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80617339     iterations=    10 aa     -2.29952        0.846407       -0.463159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35464383     iterations=     7 aa     0.297544        -2.32568       -0.747231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08828601     iterations=    11 aa     0.179895       -0.174455         1.16769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29976354     iterations=     4 aa      1.90694        -1.03787       -0.587184E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17484531     iterations=    17 aa    -0.557691         1.34395        0.537341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08828601     iterations=    15 aa     0.103177       -0.215205        0.463866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20735612     iterations=    22 aa      1.31038         1.59681       -0.100884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20735612     iterations=    26 aa     -1.30983        0.266187        -2.05536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29976354     iterations=    27 aa    -0.552313        0.855666        -1.00954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29976354     iterations=    14 aa     0.929590E-01     1.22259        -2.16527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17998651     iterations=     6 aa    -0.390488        0.463267         2.88643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20735612     iterations=    22 aa     0.111534        -1.15755         1.25554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98671536     iterations=     8 aa     0.121572        -1.68617         1.12786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20841722     iterations=    11 aa      1.98612        0.979431       -0.526167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35464383     iterations=     8 aa      2.14244         1.61107         1.28859    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89380687     iterations=    13 aa     0.117961         2.54434        -1.36827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81628197     iterations=     8 aa    -0.537559        0.102215        0.363830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35464383     iterations=     7 aa    -0.894785E-01    0.991193        -1.37947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35464383     iterations=    15 aa     -1.01776       -0.130875         1.59189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86101040     iterations=    14 aa     -1.30962         1.09987        -1.67004    
guidesymopt> BEST orientation guidesym value     -20.75766867     for aa     -2.139212998        0.5861121665        0.5676204924     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5212735     RMS=    0.7833474381E-02
guidesymcheck> mean and sd:         0.4206567683        0.3177979583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4451056873        1.4451056873       -3.1814080518
guidesymcheck> mean and sd:         0.4243798601        0.3336774944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56321 E=    -120.011409743714     steps=   67 RMS= 0.78074E-02 Markov E=    -120.521273475748     t=     3402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56322 E=    -119.496710455566     steps=   77 RMS= 0.71640E-02 Markov E=    -120.521273475748     t=     3402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56323 E=    -119.861691942708     steps=   86 RMS= 0.56878E-02 Markov E=    -120.521273475748     t=     3402.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56324 E=    -120.419315552825     steps=  116 RMS= 0.57907E-02 Markov E=    -120.521273475748     t=     3402.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56325 E=    -120.182123589973     steps=   79 RMS= 0.59426E-02 Markov E=    -120.521273475748     t=     3403.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56326 E=    -120.413683782710     steps=   83 RMS= 0.63733E-02 Markov E=    -120.521273475748     t=     3403.0
guidesymopt> initial guidesym value for identity orientation=    -19.96703784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40735197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08620937     iterations=    12 aa     0.177176         2.07589         1.64111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30064778     iterations=     8 aa     0.844740        -2.75432        0.483247    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40735197     iterations=    15 aa     -1.54528         2.08198         1.40690    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51172853     iterations=    14 aa    -0.208497        -2.32613        -1.21939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40735197     iterations=     8 aa     -1.48374         2.10496         1.39011    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63714100     iterations=     8 aa     0.640723        -2.23729       -0.985485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33953046     iterations=    10 aa     0.252432        0.431168        0.744196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40735197     iterations=    12 aa      2.23118        0.279321       -0.814038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60390593     iterations=    17 aa     -2.42756       -0.791085       -0.845140    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30902014     iterations=     7 aa     0.697218        -1.77403        -1.85185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07620538     iterations=     8 aa     -1.30975         2.04898        -1.43846    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63714100     iterations=    14 aa     0.822499         2.73444         1.54897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00105412     iterations=    10 aa     0.584340        0.547151         1.12664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40735197     iterations=    12 aa    -0.950905       -0.419848       -0.768524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08620937     iterations=    14 aa      1.76039       -0.166958       -0.575211    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80764293     iterations=     6 aa    -0.497741E-01     2.34251       -0.906447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14101995     iterations=    10 aa    -0.720181         1.81000         1.58238    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30855838     iterations=    12 aa      1.17210         1.98871        -1.22565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63714100     iterations=    16 aa      1.76950         1.73206         1.24904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06705743     iterations=     8 aa     0.462496        -2.64181       -0.885971    
guidesymopt> BEST orientation guidesym value     -20.80764293     for aa    -0.4977409481E-01     2.342513961       -0.9064473713     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4136838     RMS=    0.6373303305E-02
guidesymcheck> mean and sd:         0.4750304454        0.4690626788 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.1686382870        2.1686382870       -3.9773313200
      14        2.4613540929        2.4613540929       -3.5066985309
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56327 E=     -120.4124492013 steps=   56 RMS= 0.79131E-02                               t=     3403.1
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56328 E=     -119.1044962093 steps=   62 RMS= 0.75973E-02                               t=     3403.1
guidesymcheck> mean and sd:         0.4727703674        0.4419486540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.3180351438        4.7793892367       -3.3610531662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56329 E=    -119.297518452353     steps=   83 RMS= 0.72232E-02 Markov E=    -120.413683782710     t=     3403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56330 E=    -119.961978107374     steps=   63 RMS= 0.56867E-02 Markov E=    -120.413683782710     t=     3403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56331 E=    -119.774383214002     steps=  141 RMS= 0.55988E-02 Markov E=    -120.413683782710     t=     3403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56332 E=    -120.401037365747     steps=   65 RMS= 0.74283E-02 Markov E=    -120.413683782710     t=     3403.3
guidesymopt> initial guidesym value for identity orientation=    -20.01052552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51547789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05706990     iterations=    13 aa     0.733648E-01     2.29337         1.23792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84665580     iterations=    17 aa    -0.436221        -1.12307        -2.24404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51850467     iterations=    16 aa      2.00370       -0.543314        0.428634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27536736     iterations=     8 aa      1.04537        -1.41500        -1.45606    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84665580     iterations=    20 aa     0.327794       -0.923869       -0.968415    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27536736     iterations=     9 aa     -1.20750         1.25577        -1.24937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23944385     iterations=    16 aa     -2.22054         2.19623       -0.641525    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84665580     iterations=    24 aa     0.406089E-01    -1.04600        -1.51887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17890546     iterations=    12 aa     0.644187         2.93501        0.367972    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11837110     iterations=     8 aa     0.708767         1.52277         2.47662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25572828     iterations=    11 aa     -2.50231       -0.931767       -0.228325    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84665580     iterations=    16 aa     0.964661       -0.175145        0.969916    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54391490     iterations=    11 aa     0.914442       -0.912659        -2.63467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05706990     iterations=    11 aa     0.731809         2.02655        0.898045    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51850467     iterations=    11 aa     -1.18619       -0.436982         1.70672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26227380     iterations=     9 aa     -1.34752        0.614082       -0.282464E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48411821     iterations=    20 aa     0.789932        -2.11809       -0.470004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18418661     iterations=    11 aa      1.62484         1.03826         2.26795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96833353     iterations=    10 aa    -0.892332        0.730215        -1.87024    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09876222     iterations=    12 aa      1.03902        0.417220         1.19669    
guidesymopt> BEST orientation guidesym value     -20.84665580     for aa     0.4060892091E-01    -1.045998398        -1.518866291     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4010374     RMS=    0.7428277439E-02
guidesymcheck> mean and sd:         0.4762973321        0.4286809619 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.8052251877        1.8052251877       -3.9027629194
      14        1.8940034209        1.8940034209       -3.4593920891
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56333 E=     -120.4021068677 steps=   68 RMS= 0.73402E-02                               t=     3403.4
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56334 E=     -120.4018132291 steps=   41 RMS= 0.65552E-02                               t=     3403.4
guidesymcheck> mean and sd:         0.4819094460        0.4743412278 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.2847274554        4.0899526431       -3.9032818493
      14        2.3404750977        4.2344785186       -3.4607463502
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56335 E=     -120.4014112696 steps=   59 RMS= 0.76347E-02                               t=     3403.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56336 E=     -120.4027283625 steps=   68 RMS= 0.72202E-02                               t=     3403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56337 E=    -119.620946500258     steps=   61 RMS= 0.70485E-02 Markov E=    -120.401037365747     t=     3403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56338 E=    -120.032389596935     steps=   83 RMS= 0.77499E-02 Markov E=    -120.401037365747     t=     3403.6
guidesymopt> initial guidesym value for identity orientation=    -20.35914797    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13987434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75362538     iterations=     6 aa      1.13325       -0.353635         1.46206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28498884     iterations=    14 aa    -0.306752        0.157848        0.444354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39919596     iterations=    13 aa     0.158768         1.19198       -0.695881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65268590     iterations=     7 aa     0.777820E-01    -2.33300        0.398575    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25170151     iterations=     9 aa    -0.983305        -1.70482       -0.595077E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54242354     iterations=    10 aa    -0.449088        -1.65567         1.69358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41727066     iterations=     9 aa    -0.924342         1.25737        0.852006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68022892     iterations=     8 aa     -2.66917         1.42341        0.224381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65268590     iterations=     9 aa    -0.273008        -2.29718        0.246107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45373685     iterations=    14 aa     0.118489        0.330970        0.613341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68022892     iterations=    19 aa      1.26073        -3.06975       -0.746950E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44810919     iterations=    13 aa      2.05773        0.236137       -0.457439    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13987434     iterations=    18 aa     -2.30915       -0.992862         1.14218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37914010     iterations=    10 aa     0.318743        0.809544        -1.41420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39919596     iterations=    11 aa     -1.67286       -0.418706         2.59069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58985141     iterations=    12 aa     -1.18834        0.275324E-01    0.277413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42282602     iterations=     8 aa     0.510598        -1.44813         1.58782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80786875     iterations=    10 aa      1.14314        -2.40811         1.19174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68022892     iterations=    11 aa      1.44248        -2.98477       -0.923474E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68022892     iterations=    11 aa     0.169496E-01   -0.182683       -0.994851E-01
guidesymopt> BEST orientation guidesym value     -21.13987434     for aa     -2.309152106       -0.9928620618         1.142177356     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0323896     RMS=    0.7749852381E-02
guidesymcheck> mean and sd:         0.4585310272        0.4425104795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.9434546009        1.9434546009       -3.6564140859
      27        2.4903666689        2.4903666689       -3.7573880095
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56339 E=     -120.3815693952 steps=   95 RMS= 0.58524E-02                               t=     3403.7
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56340 E=     -120.0307938521 steps=   70 RMS= 0.76502E-02                               t=     3403.7
guidesymcheck> mean and sd:         0.4519051393        0.4160223369 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.8893256925        3.8327802934       -3.6422908345
      27        2.0871520471        4.5775187159       -3.7593839765
guidesymcheck> suggest replacing atom       27 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56341 E=     -120.0321821139 steps=   47 RMS= 0.77053E-02                               t=     3403.7
guidesymcheck> suggest replacing atom       14 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56342 E=     -118.8634297755 steps=   52 RMS= 0.63978E-02                               t=     3403.8
guidesymcheck> new minimum improves the energy from     -120.0323896     to     -120.3815694    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56343 E=    -119.876742978815     steps=   85 RMS= 0.55198E-02 Markov E=    -120.381569395227     t=     3403.8
guidesymopt> initial guidesym value for identity orientation=    -20.33336260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72636041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32986170     iterations=    13 aa     0.286867         1.59298       -0.767116E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71457774     iterations=    12 aa     -1.00356        0.142556         1.22928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43010843     iterations=    12 aa      1.36555       -0.386693        -1.81226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54766678     iterations=    26 aa     0.769721        0.389517       -0.471792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36343436     iterations=    10 aa     0.667509        -2.46772        0.775382E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38462917     iterations=     7 aa    -0.561660        0.683229         2.47056    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79925801     iterations=    29 aa      1.34950        0.447403         2.47331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65706556     iterations=    15 aa     0.621683         2.06315        0.574022    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56465352     iterations=    14 aa      1.17860        0.894709        -2.08363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46851478     iterations=    11 aa    -0.382691E-01    0.892477        0.728447    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02474089     iterations=    12 aa     0.856863       -0.357208        0.603319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40230072     iterations=    15 aa    -0.731336         1.13636        -1.36318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41802010     iterations=     8 aa     0.149069        -1.76251        -1.88467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54766678     iterations=    12 aa     0.948153       -0.608534        -2.37939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43010843     iterations=     8 aa    -0.210042        -2.04717        0.891869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46851478     iterations=    11 aa     0.595257        0.665101       -0.716203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54088604     iterations=    11 aa     0.365090E-01   -0.188964        0.442713E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38462917     iterations=     9 aa     0.773073        0.381274E-02    -1.83394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21870540     iterations=    11 aa     0.141888        -1.57626        -2.29006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54766678     iterations=    16 aa     0.929200       -0.412152E-02    -1.35328    
guidesymopt> BEST orientation guidesym value     -21.02474089     for aa     0.8568628100       -0.3572083678        0.6033193542     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3815694     RMS=    0.5519764822E-02
guidesymcheck> mean and sd:         0.4262670152        0.3198705826 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4553156296        0.3844031345 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.0034537322        2.6386400725       -3.7665384253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56344 E=    -120.309847072987     steps=   80 RMS= 0.68618E-02 Markov E=    -120.381569395227     t=     3403.9
guidesymopt> initial guidesym value for identity orientation=    -20.07289114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52642834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77041340     iterations=    13 aa     0.157251         2.43401       -0.951783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27606386     iterations=    15 aa    -0.265428         1.61495        0.419794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49289591     iterations=    16 aa      1.40037       -0.265733       -0.176341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75512866     iterations=    18 aa     -1.09671        0.577805         1.19092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28993480     iterations=     9 aa     0.763555        -1.21835       -0.284349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28350755     iterations=     8 aa    -0.618768        -2.36174       -0.528048    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77041340     iterations=    20 aa    -0.163158         2.37954       -0.831595    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77041340     iterations=     9 aa     0.923507E-01     2.42587       -0.928511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49980542     iterations=     8 aa     -2.59022       -0.727700        0.991720    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77041340     iterations=    16 aa     0.561807       -0.714138       -0.381125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70031698     iterations=    13 aa      2.28596         1.32365         1.39044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70031698     iterations=    16 aa    -0.289862        0.962629       -0.731905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70031698     iterations=    11 aa    -0.754511        -2.28035        -1.08650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37859050     iterations=    11 aa     0.955536        0.458296E-01    -3.13811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30325312     iterations=    13 aa     0.778234         2.06823        0.850147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34780272     iterations=     7 aa      1.52930         1.20522        -1.80218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30325312     iterations=    17 aa    -0.777122         1.33956        -2.65945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28635176     iterations=     9 aa     0.717451       -0.627079         1.66116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64450399     iterations=     8 aa      2.23654        -1.17739        -1.42458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40416776     iterations=     9 aa    -0.204988         2.46776        -1.23357    
guidesymopt> BEST orientation guidesym value     -20.77041340     for aa     0.1572510243         2.434014433       -0.9517833402     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3098471     RMS=    0.6861794070E-02
guidesymcheck> mean and sd:         0.5369762775        0.5394521667 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        2.3948246205        2.3948246205       -3.6373032099
      22        2.6496558201        2.6496558201       -3.4573923159
guidesymcheck> suggest replacing atom       22 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56345 E=     -119.0305242094 steps=  102 RMS= 0.60293E-02                               t=     3404.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56346 E=     -118.4433135561 steps=   72 RMS= 0.73869E-02                               t=     3404.0
guidesymcheck> mean and sd:         0.5576546571        0.5034783829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.3009057337        4.6957303542       -2.1384530986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56347 E=    -119.605060907487     steps=   67 RMS= 0.78848E-02 Markov E=    -120.309847072987     t=     3404.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56348 E=    -120.268153083404     steps=  102 RMS= 0.70512E-02 Markov E=    -120.309847072987     t=     3404.1
guidesymopt> initial guidesym value for identity orientation=    -20.30980605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06317660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73599773     iterations=    12 aa    -0.995278        -1.08021         2.65547    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06317660     iterations=    10 aa      2.29150        -1.60656         1.66919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73599773     iterations=    10 aa    -0.413552        0.960704       -0.876352    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06317660     iterations=    16 aa      1.23992       -0.136459        -1.69638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73599773     iterations=    17 aa     0.232360E-01     1.14920        -1.64065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55955000     iterations=     9 aa     -2.38137         1.50497         1.11571    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73599773     iterations=     9 aa    -0.817757        0.591766        0.104117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35689432     iterations=    10 aa      1.93270       -0.801071       -0.193290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55955000     iterations=    14 aa     -2.12276         1.73819         1.05832    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06317660     iterations=    11 aa      1.12510        0.241390        -1.13574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55955000     iterations=    13 aa     0.650112       -0.698999         2.18680    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06317660     iterations=    11 aa      1.20980       -0.387246E-02    -1.51233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55955000     iterations=     6 aa     -2.23148         1.64633         1.08344    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06317660     iterations=    20 aa     -2.27720        0.426421        -1.19282    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06317660     iterations=    12 aa    -0.850135         1.17413         2.35707    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64885637     iterations=    15 aa    -0.197307         1.01104        -1.53469    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06317660     iterations=    15 aa     0.708095        -2.20860         1.19761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04639822     iterations=    24 aa     -1.40676         1.70493       -0.286499    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06317660     iterations=     9 aa     -2.17913         1.31197        -1.50140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69704543     iterations=    21 aa     -2.53670         1.52220         1.51614    
guidesymopt> BEST orientation guidesym value     -21.06317660     for aa     -2.277202065        0.4264205633        -1.192816874     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.2681531     RMS=    0.7051223993E-02
guidesymcheck> mean and sd:         0.4508774139        0.3173018692 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4874941712        0.4676789308 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      34        1.9503824002        3.3435192508       -3.8277054494
      22        2.0760217859        3.2921739034       -2.9341106590
      60        2.6497457239        3.8415393636       -3.7243621955
guidesymcheck> suggest replacing atom       60 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56349 E=     -119.3701892055 steps=   88 RMS= 0.54561E-02                               t=     3404.2
guidesymcheck> suggest replacing atom       34 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56350 E=     -119.3595537732 steps=   96 RMS= 0.78439E-02                               t=     3404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56351 E=    -119.553491660551     steps=  107 RMS= 0.76745E-02 Markov E=    -120.268153083404     t=     3404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56352 E=    -120.567900486952     steps=   73 RMS= 0.75936E-02 Markov E=    -120.268153083404     t=     3404.4
guidesymopt> initial guidesym value for identity orientation=    -20.31410975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84674046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33295360     iterations=    15 aa    -0.951535E-01     2.22741         1.66116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84674046     iterations=    10 aa    -0.813561E-01    -1.38751        -1.69870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77211313     iterations=     8 aa     0.809650        -2.26417       -0.737563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67802673     iterations=    13 aa    -0.127810        0.729178       -0.972326    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81000501     iterations=     8 aa      2.39424        -1.17807        -1.49151    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84702005     iterations=    13 aa     -1.39791         2.14307         1.33568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72394537     iterations=    10 aa    -0.640659       -0.555828       -0.780828    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85117211     iterations=    10 aa     -2.15783       -0.650407       -0.653122    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17329845     iterations=    13 aa     -2.24392        -1.11004         1.16526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72637051     iterations=    11 aa     -1.48315        -1.53271        0.213726    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17329845     iterations=    19 aa      1.01581       -0.114471E-01     1.23671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84702005     iterations=    14 aa    -0.794476       -0.605555       -0.361344    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72394537     iterations=     9 aa    -0.496883         2.35667        0.637356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33295360     iterations=    14 aa     -1.11413         1.16498        -1.88596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33797005     iterations=    11 aa    -0.639210E-01   -0.514525E-01    -2.61835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67802673     iterations=    21 aa    -0.417592        0.574480       -0.102281    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32120936     iterations=    10 aa     0.526235         1.54254         2.11185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32120936     iterations=    16 aa     0.240261         1.75691         2.38945    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17329845     iterations=    16 aa     -1.94786         1.03235        0.219858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33295360     iterations=    13 aa     -1.17617       -0.616062        0.243057    
guidesymopt> BEST orientation guidesym value     -21.17329845     for aa     -1.947857744         1.032345958        0.2198580504     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5679005     RMS=    0.7593631159E-02
guidesymcheck> mean and sd:         0.4472221733        0.3550832767 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9086940514        1.9086940514       -3.7472416147
guidesymcheck> mean and sd:         0.4802375659        0.4413707808 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        2.1716812096        3.3764277041       -3.4336406289
      14        2.4230050560        4.3316991074       -3.7472416147
guidesymcheck> suggest replacing atom       14 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56353 E=     -119.3199034459 steps=   83 RMS= 0.64451E-02                               t=     3404.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56354 E=     -119.2799717680 steps=   54 RMS= 0.71226E-02                               t=     3404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56355 E=    -119.112649030235     steps=   95 RMS= 0.71232E-02 Markov E=    -120.567900486952     t=     3404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56356 E=    -120.568132930076     steps=   81 RMS= 0.77026E-02 Markov E=    -120.567900486952     t=     3404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56357 E=    -118.737824278984     steps=  184 RMS= 0.64657E-02 Markov E=    -120.568132930076     t=     3404.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56358 E=    -120.561405899274     steps=   69 RMS= 0.76759E-02 Markov E=    -120.568132930076     t=     3404.7
guidesymopt> initial guidesym value for identity orientation=    -20.36740986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73394353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15789487     iterations=     9 aa      1.38093        -1.54202        -1.67994    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00319782     iterations=    17 aa     0.346156         2.38729        -1.08279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73394353     iterations=    14 aa     0.333246        0.863626        0.424617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71724798     iterations=    23 aa      1.08533       -0.350750        -1.73259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41631188     iterations=    11 aa     0.827536        -1.12522        0.199103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66292055     iterations=    11 aa    -0.873841       -0.312661         1.43620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16543221     iterations=    10 aa    -0.275967        0.891889        -2.42423    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14005129     iterations=     7 aa     0.720718        -1.37400        0.884605    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71108030     iterations=    22 aa    -0.956505       -0.776509         2.44710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73394353     iterations=    16 aa     -2.30792       -0.481923       -0.809531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12772473     iterations=     8 aa      1.16753        -1.83644        0.545559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92273958     iterations=     9 aa     -2.61955         1.36325         1.52042    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14036527     iterations=     9 aa     -1.50423         1.51389        0.641623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58407351     iterations=    11 aa     0.163666       -0.219999        0.275639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92273958     iterations=     9 aa     -1.17053        0.461791        -2.29181    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00319782     iterations=    14 aa      1.00888       -0.148427         1.01418    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00319782     iterations=    19 aa     -2.06882        0.742932        0.402916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12772473     iterations=     9 aa     0.796455        -1.99068        0.331599    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73394353     iterations=    17 aa     -1.59500        -1.56179       -0.218057    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00319782     iterations=    14 aa     0.906488       -0.386198        0.544881    
guidesymopt> BEST orientation guidesym value     -21.00319782     for aa     0.3461564021         2.387294523        -1.082789321     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5614059     RMS=    0.7675901580E-02
guidesymcheck> mean and sd:         0.4562969265        0.3054505612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4451064799        1.4451064799       -2.9649432757
guidesymcheck> mean and sd:         0.4908715257        0.4118417947 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      27        1.7662851779        1.8564170216       -3.6628102730
      63        1.9420027806        2.8731659084       -3.7167757849
      61        2.0083127055        2.8547038648       -3.5402232286
guidesymcheck> suggest replacing atom       61 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56359 E=     -119.2346009344 steps=   96 RMS= 0.71712E-02                               t=     3404.8
guidesymcheck> suggest replacing atom       27 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56360 E=     -119.0916334322 steps=   67 RMS= 0.68708E-02                               t=     3404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56361 E=    -117.974640659840     steps=  111 RMS= 0.77105E-02 Markov E=    -120.561405899274     t=     3404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56362 E=    -120.092882355981     steps=   90 RMS= 0.66171E-02 Markov E=    -120.561405899274     t=     3405.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56363 E=    -120.495879331316     steps=  177 RMS= 0.74064E-02 Markov E=    -120.561405899274     t=     3405.1
guidesymopt> initial guidesym value for identity orientation=    -20.43648633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59944030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91187431     iterations=    20 aa     -1.23401        0.375477E-01    -1.70749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68710881     iterations=     8 aa     -1.08014       -0.551616E-02     1.20405    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91187431     iterations=    11 aa    -0.819402       -0.698655       -0.401083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30198563     iterations=     8 aa     -1.16735         1.28090        0.430468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68059461     iterations=     5 aa    -0.919853       -0.433802         1.63159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24570136     iterations=    12 aa    -0.182100        -1.93083         1.28391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68059461     iterations=    15 aa     0.791997        -2.25050       -0.816363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34165158     iterations=     7 aa     0.125455       -0.487882       -0.443223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55223509     iterations=     7 aa    -0.613912        0.535387        0.365917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53933469     iterations=     9 aa    -0.312156       -0.420233E-03     2.75907    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30198563     iterations=    11 aa     -1.09313        -1.33062        -1.80317    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91187431     iterations=     8 aa     0.702871        -1.14192         2.10722    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91187431     iterations=    19 aa    -0.113877        -1.11222        0.972190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47525875     iterations=    12 aa    -0.334549        0.189726       -0.400433    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36081763     iterations=     7 aa     0.236561       -0.988320        -1.02999    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36081763     iterations=    23 aa    -0.444561         2.21198       -0.666931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91187431     iterations=    18 aa      2.33439       -0.456011        -1.26762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30198563     iterations=     6 aa      1.81743        0.424648         2.10357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53933469     iterations=    18 aa      2.26950        -1.90513        0.209176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59944030     iterations=    15 aa     0.929864         3.04637       -0.156281    
guidesymopt> BEST orientation guidesym value     -21.36081763     for aa    -0.4445606732         2.211977629       -0.6669311971     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4958793     RMS=    0.7406351786E-02
guidesymcheck> mean and sd:         0.3692729728        0.2977598182 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4565846554        1.4565846554       -2.6011575768
guidesymcheck> mean and sd:         0.4198367212        0.3742872583 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56364 E=    -120.968798109595     steps=   64 RMS= 0.63606E-02 Markov E=    -120.495879331316     t=     3405.1
guidesymopt> initial guidesym value for identity orientation=    -20.83204441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83850463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82518246     iterations=    10 aa      2.02570       -0.305894        0.752112    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38371536     iterations=    15 aa     -2.25038        0.336176        0.669134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.25441725     iterations=    21 aa     -2.19571         1.09608        -1.19311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83850463     iterations=    12 aa    -0.372030E-01   -0.709651E-01     3.26860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87252474     iterations=     9 aa     -1.58030        -1.77763         1.36800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96662336     iterations=    16 aa      2.31400        0.595691E-01   -0.949978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68509474     iterations=     6 aa     0.854723         2.90152        0.484157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82518246     iterations=    16 aa    -0.208520         1.23843        -1.17177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96662336     iterations=     6 aa      2.13065        -1.74664        -1.50022    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38371536     iterations=    19 aa      1.06590        0.122941         1.59547    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41647505     iterations=     8 aa     -1.61715        -1.06307        -2.24445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87252474     iterations=     9 aa    -0.155570         2.35839        -1.34563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85203478     iterations=     6 aa      2.30972         2.23060       -0.880855E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88657985     iterations=     6 aa      1.11386       -0.936130E-01    -2.06458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96662336     iterations=    10 aa     -2.75798         1.21648         1.57928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25441725     iterations=     9 aa     0.461372E-01     1.11337         1.57766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88657985     iterations=    18 aa     -1.42066        -1.72932       -0.173261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68999488     iterations=     9 aa      1.72662        0.861553        -2.09430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33730252     iterations=    16 aa     -1.69046       -0.243998       -0.927672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25441725     iterations=     7 aa     -2.27935        0.313564       -0.887855    
guidesymopt> BEST orientation guidesym value     -21.38371536     for aa     -2.250377096        0.3361757798        0.6691338518     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9687981     RMS=    0.6360624016E-02
guidesymcheck> mean and sd:         0.4051736169        0.3027776259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4403767393        0.3671173274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7813101079        2.5447083398       -2.3751740643
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56365 E=    -120.620972064588     steps=  125 RMS= 0.66174E-02 Markov E=    -120.968798109595     t=     3405.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56366 E=    -120.619095694407     steps=   82 RMS= 0.76034E-02 Markov E=    -120.968798109595     t=     3405.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56367 E=    -120.140649489886     steps=  123 RMS= 0.55814E-02 Markov E=    -120.968798109595     t=     3405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56368 E=    -119.735185391211     steps=   76 RMS= 0.68535E-02 Markov E=    -120.968798109595     t=     3405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56369 E=    -120.740903530738     steps=   82 RMS= 0.79819E-02 Markov E=    -120.968798109595     t=     3405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56370 E=    -119.670591256595     steps=  118 RMS= 0.79847E-02 Markov E=    -120.968798109595     t=     3405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56371 E=    -120.410240146202     steps=   80 RMS= 0.65374E-02 Markov E=    -120.968798109595     t=     3405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56372 E=    -118.740149711894     steps=  192 RMS= 0.51699E-02 Markov E=    -120.968798109595     t=     3405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56373 E=    -120.944017844696     steps=  100 RMS= 0.78759E-02 Markov E=    -120.968798109595     t=     3405.7
guidesymopt> initial guidesym value for identity orientation=    -20.73187141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82289593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74179347     iterations=    15 aa    -0.293955         3.34618        0.711955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63808943     iterations=     9 aa     -1.62554        -1.15901        -1.72555    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82289593     iterations=    11 aa    -0.103228        0.296673E-01     1.60737    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90709983     iterations=    12 aa     0.573201        -1.05385         2.12394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78188793     iterations=    14 aa    -0.833694        0.787654       -0.832970E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46358569     iterations=    12 aa     0.144792        -2.74378        0.792987    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17926573     iterations=    21 aa     -1.89454        -1.01250       -0.188702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90709983     iterations=     9 aa    -0.181976       -0.980309        0.902764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36104043     iterations=    10 aa      1.85690        -1.06519        0.806718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50870264     iterations=    19 aa    -0.880722       -0.443638         1.64294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82289593     iterations=    16 aa    -0.116213        0.434523E-02     2.09179    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17926573     iterations=    11 aa    -0.474353         1.21978         2.30300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63465765     iterations=     9 aa      1.42058         2.71289        0.466053    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17926573     iterations=    25 aa      1.02444       -0.887188        -2.43066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23217195     iterations=     8 aa    -0.275374         1.72637         1.47793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90709983     iterations=    10 aa     0.792585         2.05523        0.345848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40438211     iterations=    11 aa     -1.70361       -0.799695E-02   -0.324187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02988827     iterations=    16 aa     0.126329        -1.01902        0.861930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51368332     iterations=     8 aa    -0.657839E-01   -0.355298        -1.38781    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29705977     iterations=    14 aa    -0.466734        -1.11321        -2.19368    
guidesymopt> BEST orientation guidesym value     -21.29705977     for aa    -0.4667341750        -1.113210535        -2.193676739     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9440178     RMS=    0.7875903282E-02
guidesymcheck> mean and sd:         0.4257534310        0.3284563789 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4099703145        0.2957272360 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.3927347600        1.4413346167       -3.5781339012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56374 E=    -120.196799454144     steps=  127 RMS= 0.76743E-02 Markov E=    -120.944017844696     t=     3405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56375 E=    -119.743494240181     steps=   82 RMS= 0.64801E-02 Markov E=    -120.944017844696     t=     3405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56376 E=    -118.433764025960     steps=  158 RMS= 0.77912E-02 Markov E=    -120.944017844696     t=     3406.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56377 E=    -120.743504786479     steps=   86 RMS= 0.77885E-02 Markov E=    -120.944017844696     t=     3406.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56378 E=    -120.795245889823     steps=   94 RMS= 0.69889E-02 Markov E=    -120.944017844696     t=     3406.1
guidesymopt> initial guidesym value for identity orientation=    -20.50570012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65521511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59845241     iterations=     9 aa      1.17190        -2.23074        0.894949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21092935     iterations=    17 aa     0.764029E-01   -0.670423        0.653784    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65231118     iterations=    19 aa     -1.17759       -0.338843       -0.970442    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65521511     iterations=     7 aa    -0.127436        0.261778E-01     1.33014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59845241     iterations=    13 aa      1.02117       -0.469768E-01    -2.13879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62903003     iterations=     9 aa      1.09880         2.52881        -1.71685    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26738643     iterations=     9 aa    -0.754800E-01    -1.07584        -1.60985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62903003     iterations=    13 aa     0.695538       -0.966065        -1.13189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71165171     iterations=    11 aa      2.03943         1.38063         1.47196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62903003     iterations=    10 aa     -2.05158       -0.150346        0.480615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24098842     iterations=    22 aa     0.265260         1.76455         1.81155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42388842     iterations=    16 aa     -1.09784       -0.285112       -0.335591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71165171     iterations=     7 aa      1.52464        -1.34571       -0.107129E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12196023     iterations=    12 aa     -1.02102         1.65658        0.897441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25528846     iterations=    13 aa     -1.45495        -1.03227        0.676384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71165171     iterations=    12 aa      2.04362         1.36769         1.46761    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26738643     iterations=     9 aa      1.66323         2.14248        -1.39321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65521511     iterations=    14 aa    -0.614538E-02    0.129626        -1.30810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05766307     iterations=     9 aa     0.481827        0.961876        0.826750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38606896     iterations=    10 aa      1.52092         2.68513        -1.04303    
guidesymopt> BEST orientation guidesym value     -21.26738643     for aa    -0.7548001050E-01    -1.075844071        -1.609853529     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7952459     RMS=    0.6988866497E-02
guidesymcheck> mean and sd:         0.4196069818        0.3822787255 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.0223703108        2.0223703108       -2.6674351114
guidesymcheck> mean and sd:         0.4163837058        0.3879446748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2615901945        3.2891172054       -2.1859260245
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56379 E=    -119.993039233777     steps=   92 RMS= 0.57969E-02 Markov E=    -120.795245889823     t=     3406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56380 E=    -119.907752334744     steps=   75 RMS= 0.71061E-02 Markov E=    -120.795245889823     t=     3406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56381 E=    -120.808660474593     steps=   70 RMS= 0.74504E-02 Markov E=    -120.795245889823     t=     3406.3
guidesymopt> initial guidesym value for identity orientation=    -20.48468170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63304227    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09722755     iterations=    29 aa    -0.266712         1.25377         2.02503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55265776     iterations=    10 aa    -0.778343E-01    0.885036         1.12261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59756158     iterations=    13 aa     -1.95060        0.294492        0.627252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95575045     iterations=     8 aa     0.384140        -1.01111         1.28430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49350126     iterations=     7 aa     -1.29128        0.913178         2.40726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95575045     iterations=    10 aa      1.02457         1.88663       -0.180642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42950581     iterations=    21 aa     0.314947        -2.57228       -0.790239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77781979     iterations=    13 aa     -1.23524       -0.500626         1.98968    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55265776     iterations=    10 aa     0.114021        0.850535        0.709440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19164404     iterations=    10 aa      1.82078         1.65459        0.628469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42270531     iterations=    14 aa     -1.01553       -0.560361        0.147635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63304227     iterations=     7 aa     -1.38390        -2.74672       -0.176509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77781979     iterations=    13 aa      1.98981         1.62528         1.54127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21991190     iterations=    12 aa     0.539812         2.45781        0.312889E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37705772     iterations=    20 aa     0.299703        -2.08457        -2.43242    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09722755     iterations=    12 aa     -2.10037       -0.428085       -0.526436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41470050     iterations=     8 aa     0.800677       -0.871713       -0.930116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77781979     iterations=    14 aa      1.28075        -1.61033       -0.190950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42270531     iterations=     7 aa    -0.886151       -0.770024        0.520949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49062601     iterations=    11 aa     -2.17875       -0.545415        -2.17200    
guidesymopt> BEST orientation guidesym value     -21.09722755     for aa     -2.100370123       -0.4280845139       -0.5264363847     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8086605     RMS=    0.7450353376E-02
guidesymcheck> mean and sd:         0.4776334229        0.4411987353 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4889827915        0.4840828839 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        2.1184576049        2.2135239916       -3.7606482947
      27        2.1293211859        2.7146034248       -3.5631677410
guidesymcheck> suggest replacing atom       27 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56382 E=     -119.2806510372 steps=   60 RMS= 0.69611E-02                               t=     3406.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56383 E=     -119.6831901539 steps=   61 RMS= 0.76226E-02                               t=     3406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56384 E=    -119.798840840957     steps=   77 RMS= 0.77141E-02 Markov E=    -120.808660474593     t=     3406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56385 E=    -120.314234069760     steps=   84 RMS= 0.76059E-02 Markov E=    -120.808660474593     t=     3406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56386 E=    -119.573073211572     steps=  160 RMS= 0.70306E-02 Markov E=    -120.808660474593     t=     3406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56387 E=    -120.579941796491     steps=   69 RMS= 0.76729E-02 Markov E=    -120.808660474593     t=     3406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56388 E=    -120.806422506318     steps=  105 RMS= 0.74292E-02 Markov E=    -120.808660474593     t=     3406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56389 E=    -120.180984813550     steps=  220 RMS= 0.61811E-02 Markov E=    -120.806422506318     t=     3406.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56390 E=    -120.755765869375     steps=   60 RMS= 0.66107E-02 Markov E=    -120.806422506318     t=     3406.8
guidesymopt> initial guidesym value for identity orientation=    -20.53310551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72101350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52768588     iterations=    12 aa    -0.462312        -2.64767        0.676655    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47152066     iterations=     8 aa      2.19480       -0.657242        0.135132    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97464241     iterations=    11 aa      2.48476        0.832381E-01    -1.25769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37705149     iterations=    13 aa    -0.965866        0.182227        -1.25310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52061112     iterations=    14 aa      1.36197         1.20286        -1.62792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52061112     iterations=     6 aa     -1.87081        0.288692         1.80016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30475032     iterations=    11 aa     -2.20888        0.711088         1.68821    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34583806     iterations=    14 aa    -0.161935         2.30450       -0.779637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21107540     iterations=     6 aa      1.33271         2.17303        0.808725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52061112     iterations=    13 aa      1.59870       -0.777705         1.35892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69922513     iterations=    11 aa     -2.64246        0.601290        -1.11928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23873138     iterations=     9 aa     0.464393       -0.684828        -2.04571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72101350     iterations=    24 aa     -2.88194        -1.31759       -0.209240    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34583806     iterations=    18 aa    -0.528871        -1.09687        -2.23905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51914000     iterations=    17 aa    -0.444641         2.30854        0.953428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72101350     iterations=    15 aa     0.693175        -2.93697       -0.896660E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69922513     iterations=     8 aa     -2.57863         1.21520        -1.21954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18050446     iterations=    10 aa     0.642635        0.834708        0.485974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72101350     iterations=    17 aa      1.92213         2.51633        0.210007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47292515     iterations=     9 aa    -0.436466        0.443915         2.51065    
guidesymopt> BEST orientation guidesym value     -21.34583806     for aa    -0.5288708424        -1.096874274        -2.239052230     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7557659     RMS=    0.6610745033E-02
guidesymcheck> mean and sd:         0.4060314012        0.3372333616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6161543350        1.6161543350       -3.7876481536
guidesymcheck> mean and sd:         0.4031665755        0.3305341289 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56391 E=    -119.102020128747     steps=  113 RMS= 0.64927E-02 Markov E=    -120.755765869375     t=     3406.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56392 E=    -119.089701971707     steps=  103 RMS= 0.67912E-02 Markov E=    -120.755765869375     t=     3407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56393 E=    -120.816584223693     steps=   87 RMS= 0.61172E-02 Markov E=    -120.755765869375     t=     3407.0
guidesymopt> initial guidesym value for identity orientation=    -20.59046621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71056704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15257011     iterations=     8 aa    -0.806281E-01     1.22699         1.80722    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48154141     iterations=    19 aa     -1.12871       -0.986073        -2.92055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07678127     iterations=    14 aa     -1.20685       -0.152875        -1.98967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71056704     iterations=    13 aa      2.91414       -0.899728        0.918956E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76338850     iterations=     8 aa     0.106513         2.18555        -1.22131    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71056704     iterations=    11 aa      2.90021       -0.941093        0.898892E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48154141     iterations=    14 aa    -0.322342        -1.09667        -1.97400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73886512     iterations=     9 aa    -0.869669        0.680226        0.160021    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15257011     iterations=     8 aa     -2.19262        0.490712E-01   -0.762913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52054981     iterations=     8 aa     0.589773        0.210076       -0.269496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59157680     iterations=     8 aa      2.23856        0.771703         2.24440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73886512     iterations=     9 aa    -0.117947E-01     1.22015        -1.43444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25678549     iterations=    11 aa     -1.48319       -0.520101        -1.95607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73886512     iterations=    21 aa      2.14554         1.10127         1.39651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62831588     iterations=     8 aa      1.43686         1.63853       -0.434081E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15257011     iterations=    10 aa     0.933651        0.479873       -0.272883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52054981     iterations=    11 aa    -0.114319E-01    0.766582         2.12257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62831588     iterations=    10 aa     0.199391         2.25058        0.659856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71056704     iterations=    14 aa    -0.140968E-01    0.113588        -1.11906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62745372     iterations=     9 aa      2.00375        -1.56682        -1.68952    
guidesymopt> BEST orientation guidesym value     -21.48154141     for aa    -0.3223421436        -1.096673069        -1.973998145     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8165842     RMS=    0.6117192741E-02
guidesymcheck> mean and sd:         0.4050423391        0.3558550900 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4733382511        1.4733382511       -3.8056086481
guidesymcheck> mean and sd:         0.4040551250        0.3513420153 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56394 E=    -119.472656041077     steps=  111 RMS= 0.69651E-02 Markov E=    -120.816584223693     t=     3407.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56395 E=    -120.300628743669     steps=   71 RMS= 0.72089E-02 Markov E=    -120.816584223693     t=     3407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56396 E=    -119.350151589022     steps=   97 RMS= 0.64154E-02 Markov E=    -120.816584223693     t=     3407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56397 E=    -119.261886253507     steps=   65 RMS= 0.63762E-02 Markov E=    -120.816584223693     t=     3407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56398 E=    -120.095920803043     steps=   90 RMS= 0.70640E-02 Markov E=    -120.816584223693     t=     3407.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56399 E=    -120.194438718269     steps=   70 RMS= 0.58778E-02 Markov E=    -120.816584223693     t=     3407.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56400 E=    -120.836899813453     steps=   83 RMS= 0.49069E-02 Markov E=    -120.816584223693     t=     3407.4
guidesymopt> initial guidesym value for identity orientation=    -20.55195144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64587551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43203016     iterations=    15 aa      1.07708        -2.58732        0.534399    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72979331     iterations=    13 aa     -1.90896        -1.37311         1.51834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53834537     iterations=    16 aa     0.759430E-01    0.806657        -2.20338    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03703900     iterations=    14 aa      2.57681        -1.21972        -1.55327    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41540927     iterations=    22 aa    -0.584850         2.18063       -0.599462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64587551     iterations=     8 aa    -0.110872       -0.374205E-01     2.28148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08397463     iterations=     7 aa     0.992908        0.361405       -0.517092    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41540927     iterations=    21 aa     -2.21525        -1.38140         1.30304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56862433     iterations=     8 aa      1.56492       -0.842311         1.25192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56862433     iterations=    17 aa     -2.00532       -0.144307         2.07637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53834537     iterations=    14 aa     -2.64713        -1.90512       -0.993941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42529043     iterations=    10 aa    -0.719819        0.539422       -0.480448    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41540927     iterations=    17 aa     -2.22794        0.421390        0.639334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64587551     iterations=    18 aa      1.36837         2.86201        0.137933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37821770     iterations=     9 aa    -0.137643       -0.917386        -2.56231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64587551     iterations=    16 aa     0.825039         3.07955        0.126420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08397463     iterations=    20 aa     -2.18900        0.793188        -1.11296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29331899     iterations=    12 aa    -0.357431       -0.855212         2.02654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59668293     iterations=    10 aa      1.29523         1.75889        0.177032E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48159786     iterations=     9 aa    -0.115895        0.807610         2.33807    
guidesymopt> BEST orientation guidesym value     -21.41540927     for aa    -0.5848503781         2.180631070       -0.5994618714     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8368998     RMS=    0.4906922389E-02
guidesymcheck> mean and sd:         0.4057418002        0.3412874827 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4033716241        0.3431215191 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56401 E=    -120.656944931303     steps=  108 RMS= 0.69787E-02 Markov E=    -120.836899813453     t=     3407.5
guidesymopt> initial guidesym value for identity orientation=    -20.26536202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71606192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71267475     iterations=    13 aa     0.185152        -2.28831         1.10883    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71606192     iterations=    18 aa     -1.52393        -2.14101        -1.51450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14426707     iterations=     8 aa     0.713416E-01    0.512664        0.777283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68364105     iterations=    19 aa     -1.02881       -0.122918        -1.50393    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71606192     iterations=    13 aa    -0.156397         1.12470        -1.27053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06023329     iterations=    14 aa     -1.77779       -0.197908       -0.803388    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21959200     iterations=     6 aa    -0.870161         2.05720       -0.455472    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40743836     iterations=     9 aa     -1.43445        -1.76799       -0.189858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13493916     iterations=     8 aa      2.79476        0.448942        -1.49047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36302651     iterations=    14 aa      1.04708        -1.26359        0.662283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71606192     iterations=    18 aa     0.703443        -2.03298       -0.609671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36302651     iterations=     9 aa     0.543271        -1.50718        0.128607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38922823     iterations=     8 aa     0.224756        0.166162        -2.38197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68364105     iterations=    12 aa     -1.03768       -0.100118        -1.54504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18076765     iterations=     8 aa      1.11960         1.00513        0.718822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57439326     iterations=    12 aa    -0.885428E-02   -0.927631        -2.11938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36302651     iterations=    18 aa     -1.05830         1.18396        0.735489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71267475     iterations=    10 aa     0.721183        0.789160        0.249419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71606192     iterations=    13 aa     -1.03377        -2.26416        -1.37903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71606192     iterations=    18 aa      1.22491        -1.70841       -0.268196    
guidesymopt> BEST orientation guidesym value     -21.21959200     for aa    -0.8701606147         2.057199985       -0.4554721751     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6569449     RMS=    0.6978667518E-02
guidesymcheck> mean and sd:         0.4227642711        0.3718590326 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.0223217076        2.0223217076       -3.4962175566
guidesymcheck> mean and sd:         0.4276382042        0.3656513419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6050765675        2.2767728255       -2.4268787231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56402 E=    -121.185662438252     steps=  113 RMS= 0.55975E-02 Markov E=    -120.656944931303     t=     3407.6
guidesymopt> initial guidesym value for identity orientation=    -20.31904559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41046789    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56862868     iterations=    17 aa     -2.21299        -1.03300       -0.765014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26703977     iterations=    17 aa      1.13623        0.641491         1.02813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38416543     iterations=    24 aa    -0.277522         1.47350       -0.122159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38416543     iterations=    15 aa     0.581577         1.47570        -1.01509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41046789     iterations=    10 aa    -0.749340E-01    0.697790E-02   -0.564786    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05060339     iterations=     8 aa     -2.30743        -1.07341         1.17987    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05060339     iterations=    21 aa     -1.94424        -2.00961         1.39787    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33787933     iterations=    11 aa     0.624752        0.906143        -2.34878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66215503     iterations=    19 aa     -1.40344        0.489101        -2.80348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11700620     iterations=    15 aa     -1.49365        0.826966        -1.55009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56862868     iterations=    16 aa     0.794315        0.437977        -1.34363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20521452     iterations=    11 aa     -1.07073        -1.30664         1.80500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97680502     iterations=     9 aa     0.904614        0.522402       -0.245979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36090439     iterations=    12 aa     -2.45235         1.13981       -0.773032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97680502     iterations=    12 aa    -0.726436E-01     1.20696         1.74069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74182593     iterations=     9 aa    -0.293884       -0.925364        0.627380    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05060339     iterations=    10 aa     -2.37179       -0.581439         1.02212    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05060339     iterations=    11 aa    -0.132130         2.34338       -0.810940    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05060339     iterations=    20 aa     -2.37458       -0.369048        0.945482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18652105     iterations=    14 aa     0.833125         2.57600        0.895442    
guidesymopt> BEST orientation guidesym value     -21.05060339     for aa    -0.1321304042         2.343377884       -0.8109400988     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1856624     RMS=    0.5597531634E-02
guidesymcheck> mean and sd:         0.4550402829        0.3873729557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9781229282        1.9781229282       -3.4364867424
guidesymcheck> mean and sd:         0.4771560607        0.3990832542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56403 E=    -118.830825649967     steps=  135 RMS= 0.59122E-02 Markov E=    -121.185662438252     t=     3407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56404 E=    -120.268260369778     steps=   69 RMS= 0.59324E-02 Markov E=    -121.185662438252     t=     3407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56405 E=    -121.185666412637     steps=   56 RMS= 0.55648E-02 Markov E=    -121.185662438252     t=     3407.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56406 E=    -120.079809869364     steps=  112 RMS= 0.67238E-02 Markov E=    -121.185666412637     t=     3407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56407 E=    -119.797421798967     steps=   91 RMS= 0.79225E-02 Markov E=    -121.185666412637     t=     3407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56408 E=    -119.973392931618     steps=  141 RMS= 0.52801E-02 Markov E=    -121.185666412637     t=     3408.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56409 E=    -120.160446003803     steps=   62 RMS= 0.70943E-02 Markov E=    -121.185666412637     t=     3408.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56410 E=    -120.490129663073     steps=  119 RMS= 0.71415E-02 Markov E=    -121.185666412637     t=     3408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56411 E=    -121.185143492764     steps=   58 RMS= 0.73157E-02 Markov E=    -121.185666412637     t=     3408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56412 E=    -118.815535936833     steps=   70 RMS= 0.64828E-02 Markov E=    -121.185143492764     t=     3408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56413 E=    -120.393747661964     steps=  126 RMS= 0.67635E-02 Markov E=    -121.185143492764     t=     3408.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56414 E=    -120.093975826882     steps=   92 RMS= 0.69049E-02 Markov E=    -121.185143492764     t=     3408.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56415 E=    -120.461520753239     steps=  108 RMS= 0.64566E-02 Markov E=    -121.185143492764     t=     3408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56416 E=    -120.585958442300     steps=   76 RMS= 0.60675E-02 Markov E=    -121.185143492764     t=     3408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56417 E=    -121.185143462425     steps=   76 RMS= 0.57312E-02 Markov E=    -121.185143492764     t=     3408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56418 E=    -119.990781068964     steps=   94 RMS= 0.61295E-02 Markov E=    -121.185143462425     t=     3408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56419 E=    -120.191958142245     steps=   81 RMS= 0.58695E-02 Markov E=    -121.185143462425     t=     3408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56420 E=    -120.004028948113     steps=  135 RMS= 0.79885E-02 Markov E=    -121.185143462425     t=     3408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56421 E=    -120.884768921070     steps=   87 RMS= 0.58666E-02 Markov E=    -121.185143462425     t=     3408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56422 E=    -120.868080891347     steps=   98 RMS= 0.69408E-02 Markov E=    -121.185143462425     t=     3408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56423 E=    -121.258247337042     steps=  137 RMS= 0.72024E-02 Markov E=    -121.185143462425     t=     3408.8
guidesymopt> initial guidesym value for identity orientation=    -20.61598259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93577322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60660326     iterations=    16 aa      2.20889        0.417198        -2.37476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45849189     iterations=    13 aa     -1.59839       -0.222657       -0.275041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87878798     iterations=    11 aa     -2.23291        0.447285       -0.950207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60660326     iterations=    13 aa     -1.81519        0.242993         1.78281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34958647     iterations=    14 aa      1.61686         1.80839       -0.997976    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00640636     iterations=    20 aa     0.546110       -0.980370       -0.509555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81143200     iterations=    12 aa    -0.504794        0.305835        0.243331    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05715372     iterations=    15 aa      1.82927         1.90083         1.73644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43514061     iterations=    13 aa    -0.947306        -1.17088        -1.12975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60660326     iterations=    23 aa     0.222499        -1.61851       -0.212429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73472046     iterations=     7 aa    -0.301214E-01    0.907957E-01    -2.50624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74261853     iterations=    10 aa    -0.434424        0.850434         1.75888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45264447     iterations=     8 aa     0.655423        -2.21243       -0.112517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60660326     iterations=     8 aa     0.394715        -1.58123       -0.465992E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81143200     iterations=    11 aa    -0.646674       -0.401148         2.36183    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13628859     iterations=    19 aa     -2.32690        0.580337E-02    0.852984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93577322     iterations=    10 aa     0.383008         2.18630        0.543901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43514061     iterations=    12 aa     -1.64966       -0.601981        -1.95218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76499217     iterations=    14 aa      1.00946       -0.834443         2.21749    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13628859     iterations=     9 aa     -1.99121        0.960326        0.380412    
guidesymopt> BEST orientation guidesym value     -21.13628859     for aa     -1.991206485        0.9603261596        0.3804121631     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2582473     RMS=    0.7202416488E-02
guidesymcheck> mean and sd:         0.4282132487        0.2884080526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4453850043        1.4453850043       -3.7368697489
guidesymcheck> mean and sd:         0.4318284547        0.2999933862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6015941682        2.1027000269       -3.4393071503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56424 E=    -121.054510194855     steps=  132 RMS= 0.76307E-02 Markov E=    -121.258247337042     t=     3408.9
guidesymopt> initial guidesym value for identity orientation=    -20.35916806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59196640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51907585     iterations=     8 aa     -1.59622        -1.71534         1.38453    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09904887     iterations=    12 aa      1.02327        0.248763       -0.754578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59196640     iterations=    20 aa    -0.417276         3.09565        0.132672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43286526     iterations=    11 aa     0.784623        -1.29415        0.923942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59196640     iterations=    14 aa    -0.740942E-01    0.774813E-01    -2.23468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69771439     iterations=    18 aa      2.42567        0.393261        0.998263    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74315124     iterations=    11 aa     0.316019         1.28851        -1.86083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01208686     iterations=    11 aa     -2.20058        0.924922E-01    0.917699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70747438     iterations=     8 aa     -1.06685       -0.143027        -1.28224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51330603     iterations=     9 aa     -1.96341       -0.970814        0.591389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54767718     iterations=     8 aa     -1.04014       -0.189749       -0.729214    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09904887     iterations=    16 aa      1.04134       -0.938803        -2.44922    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09904887     iterations=    10 aa    -0.260162         1.22817         2.01346    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60851174     iterations=    16 aa     -1.03320        0.926099         1.03523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45590925     iterations=    15 aa     -1.03220        -2.54042        0.508640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47491622     iterations=    24 aa      2.04884        -1.53640        -1.80329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51907585     iterations=     8 aa     -2.03865       -0.279476        0.619189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69771439     iterations=    16 aa      2.34985       -0.199797        0.774849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74315124     iterations=     8 aa    -0.822080        0.750030        0.210223E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60851174     iterations=    19 aa      1.43967        -1.26849        0.860039    
guidesymopt> BEST orientation guidesym value     -21.09904887     for aa    -0.2601615250         1.228172062         2.013458056     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0545102     RMS=    0.7630680579E-02
guidesymcheck> mean and sd:         0.4220668272        0.3695162436 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.5579839284        1.5579839284       -3.4488093691
      12        1.7824976878        1.7824976878       -3.2942105669
guidesymcheck> suggest replacing atom       12 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56425 E=     -120.6312100710 steps=   55 RMS= 0.67391E-02                               t=     3409.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56426 E=     -120.5501532779 steps=   52 RMS= 0.66899E-02                               t=     3409.1
guidesymcheck> mean and sd:         0.4655564556        0.5303572704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        3.4049175110        3.7813705090       -3.1369675691
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56427 E=    -119.761358372331     steps=  123 RMS= 0.71649E-02 Markov E=    -121.054510194855     t=     3409.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56428 E=    -120.543247486584     steps=   70 RMS= 0.79478E-02 Markov E=    -121.054510194855     t=     3409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56429 E=    -120.874108890261     steps=  126 RMS= 0.77992E-02 Markov E=    -121.054510194855     t=     3409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56430 E=    -119.954774513278     steps=   87 RMS= 0.54902E-02 Markov E=    -121.054510194855     t=     3409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56431 E=    -120.492984257695     steps=  106 RMS= 0.69407E-02 Markov E=    -121.054510194855     t=     3409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56432 E=    -119.284385565157     steps=  110 RMS= 0.78583E-02 Markov E=    -121.054510194855     t=     3409.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56433 E=    -120.288405201746     steps=   83 RMS= 0.74804E-02 Markov E=    -121.054510194855     t=     3409.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56434 E=    -120.329130044869     steps=   73 RMS= 0.60842E-02 Markov E=    -121.054510194855     t=     3409.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56435 E=    -120.790826871465     steps=  110 RMS= 0.69783E-02 Markov E=    -121.054510194855     t=     3409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56436 E=    -119.014034592771     steps=  101 RMS= 0.62012E-02 Markov E=    -121.054510194855     t=     3409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56437 E=    -120.552246262183     steps=   90 RMS= 0.67229E-02 Markov E=    -121.054510194855     t=     3409.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56438 E=    -120.400927438431     steps=  126 RMS= 0.74888E-02 Markov E=    -121.054510194855     t=     3409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56439 E=    -120.227955134908     steps=   83 RMS= 0.66858E-02 Markov E=    -121.054510194855     t=     3409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56440 E=    -120.202615971920     steps=  136 RMS= 0.78281E-02 Markov E=    -121.054510194855     t=     3409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56441 E=    -120.228858308987     steps=   76 RMS= 0.73028E-02 Markov E=    -121.054510194855     t=     3409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56442 E=    -119.623658140376     steps=  113 RMS= 0.57791E-02 Markov E=    -121.054510194855     t=     3410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56443 E=    -120.578861279537     steps=  120 RMS= 0.55319E-02 Markov E=    -121.054510194855     t=     3410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56444 E=    -120.465528710359     steps=   73 RMS= 0.70189E-02 Markov E=    -121.054510194855     t=     3410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56445 E=    -121.180692025250     steps=  153 RMS= 0.71730E-02 Markov E=    -121.054510194855     t=     3410.2
guidesymopt> initial guidesym value for identity orientation=    -20.17612755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34530484    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40869507     iterations=    20 aa    -0.199645         2.07328        -1.08477    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44990188     iterations=     7 aa     0.863863E-01    -1.26128         1.83357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23680569     iterations=     7 aa     -1.48295         2.53584       -0.797366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07820802     iterations=     7 aa    -0.259295         2.67999       -0.208903    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05129274     iterations=    19 aa     -2.16612       -0.277460       -0.608988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27770276     iterations=    28 aa     -1.36854        0.487640       -0.923077    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07820802     iterations=     7 aa     -1.91238         1.89975        0.225804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21340125     iterations=     9 aa    -0.786727        0.620236        0.769827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44990188     iterations=    11 aa    -0.855359       -0.641259        0.655077E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29461879     iterations=     9 aa     0.369102E-01    0.194655        -1.73010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16861358     iterations=    14 aa     0.948885        -1.54336        -1.26392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20245180     iterations=     7 aa     0.243508       -0.830648E-01    -1.84259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29461879     iterations=    13 aa    -0.152102        0.920227E-01    0.691425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20231228     iterations=    12 aa     0.716466         1.54373       -0.527677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44990188     iterations=     9 aa      2.00976        -1.36083        -1.34005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74835636     iterations=    12 aa      1.11593        0.187827         1.72874    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20245180     iterations=     9 aa     -2.67712        -1.17231       -0.596927E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05129274     iterations=    11 aa     0.959955        -1.14486        -2.66645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74835636     iterations=    15 aa     0.795774       -0.577540        0.288464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33786166     iterations=     6 aa     -1.05558        0.877374         1.15204    
guidesymopt> BEST orientation guidesym value     -21.05129274     for aa     -2.166122126       -0.2774603296       -0.6089877591     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1806920     RMS=    0.7173006754E-02
guidesymcheck> mean and sd:         0.4413104110        0.3839860301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6435657706        1.6435657706       -3.5797369115
guidesymcheck> mean and sd:         0.4089857645        0.3350539706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7548812163        2.0830002813       -3.7339622875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56446 E=    -121.193727651549     steps=   57 RMS= 0.59937E-02 Markov E=    -121.180692025250     t=     3410.3
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.23282571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32494427    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34537413     iterations=    14 aa      1.10019       -0.249793        -2.71618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24397842     iterations=    12 aa     0.193503        0.120125       -0.791601E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29564298     iterations=    21 aa    -0.974812        -1.09263         1.06083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32494427     iterations=    14 aa      2.93597        0.994902        0.105626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32287719     iterations=    14 aa      1.47374         1.14591         2.17594    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49867709     iterations=    14 aa     0.752288         2.15626        0.187606    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53863755     iterations=    18 aa      1.86000         1.01078       -0.304977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28595327     iterations=    18 aa      1.27732        -2.78496        0.850390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47157949     iterations=     9 aa    -0.212233       -0.804338        -2.19266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29564298     iterations=    11 aa      1.77383       -0.171720       -0.431955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29564298     iterations=    10 aa    -0.982620         1.35509        -1.84775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15816938     iterations=    14 aa      1.92635       -0.437733         2.13777    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73423429     iterations=    12 aa     -1.75098         1.24268        0.207899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53863755     iterations=    11 aa      2.19164        0.213428       -0.767797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56651127     iterations=    18 aa     -1.69630        -2.01811        -1.64446    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29564298     iterations=    12 aa     -1.23138        0.903191        -1.37152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15816938     iterations=    17 aa    -0.523371        -1.40281       -0.469396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56651127     iterations=    20 aa     0.314882         1.30044        -1.88766    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73423429     iterations=    12 aa    -0.643247         2.09580       -0.551961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44537019     iterations=     9 aa      1.05014        0.452548         1.71740    
guidesymopt> BEST orientation guidesym value     -20.73423429     for aa    -0.6432471680         2.095803213       -0.5519613255     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1937277     RMS=    0.5993745248E-02
guidesymcheck> mean and sd:         0.4694591965        0.3865844935 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.6359083122        1.6359083122       -2.9280036764
      56        1.7279122833        1.7279122833       -3.7547453677
      63        1.7364249581        1.7364249581       -3.6042034742
guidesymcheck> suggest replacing atom       63 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56447 E=     -120.3992172644 steps=   68 RMS= 0.66245E-02                               t=     3410.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56448 E=     -120.6511659719 steps=   61 RMS= 0.58844E-02                               t=     3410.4
guidesymcheck> mean and sd:         0.4868839006        0.3826397963 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56449 E=    -121.386819860768     steps=   98 RMS= 0.78506E-02 Markov E=    -121.193727651549     t=     3410.4
guidesymopt> initial guidesym value for identity orientation=    -20.12747907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97816674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79934165     iterations=     9 aa     -1.24505       -0.526808         2.03265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27768225     iterations=    11 aa     0.623526        0.507537        -1.09627    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97816674     iterations=    12 aa    -0.710793        -1.10708        -2.51513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79934165     iterations=    31 aa    -0.959372        0.545865        0.430460    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97816674     iterations=    10 aa     0.859165E-01     2.36147       -0.927635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19608093     iterations=     9 aa    -0.579698         1.32649        0.242985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85484713     iterations=     7 aa      1.28457        -2.27904         1.46190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32466756     iterations=     7 aa      1.14969        -1.68811        -1.65564    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25470022     iterations=    11 aa      2.57187       -0.125121        -1.31979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32466756     iterations=    12 aa    -0.895369        -1.28289         1.22472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32466756     iterations=     9 aa     0.233701E-01    -1.90284         2.12791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17020424     iterations=    17 aa      1.34094       -0.589498        0.488188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36887604     iterations=     8 aa     -1.99539        0.163059        0.325336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40064289     iterations=    18 aa      2.51538        0.150071        0.869011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42696459     iterations=    12 aa      2.17382        -1.86647        -1.34389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79934165     iterations=     9 aa    -0.570651        -2.25005        -1.23478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21979278     iterations=    10 aa      2.56805       -0.300998        0.505292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15099856     iterations=    12 aa      1.71070        0.142356        0.420472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79934165     iterations=    14 aa     0.260524E-02    -2.20407       -0.974616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85484713     iterations=    10 aa     0.791155        0.657411        0.592754E-01
guidesymopt> BEST orientation guidesym value     -20.97816674     for aa    -0.7107928918        -1.107081881        -2.515125576     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3868199     RMS=    0.7850635254E-02
guidesymcheck> mean and sd:         0.4322162960        0.3058766764 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4218635707        0.2991533105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3349576017        1.8106413570       -3.3710301148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56450 E=    -121.120787352807     steps=   77 RMS= 0.54670E-02 Markov E=    -121.386819860768     t=     3410.5
guidesymopt> initial guidesym value for identity orientation=    -20.10687787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77160195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45656602     iterations=    13 aa     0.821026         2.01414        0.630874    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77160195     iterations=    17 aa     0.980705        0.338058       -0.585697    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87928143     iterations=     7 aa     -1.09044        0.352615        0.749495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20812056     iterations=    10 aa     -1.86542       -0.221913         2.20877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32337619     iterations=     9 aa    -0.197268        0.674362E-01     1.03030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26229313     iterations=     9 aa    -0.782492E-01    0.735380         2.63994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12292205     iterations=    15 aa    -0.377943        -1.68724        -1.67048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78821571     iterations=    17 aa     0.734706       -0.532443        0.249288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00886047     iterations=    10 aa      1.76828       -0.180705         2.32462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20812056     iterations=    31 aa     -2.71005       -0.176453E-01    -2.19358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77160195     iterations=    20 aa    -0.879982         1.22578         2.69372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12668249     iterations=     9 aa      1.67326         1.46431       -0.645825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78821571     iterations=    15 aa     0.677150       -0.600374        0.664027E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45215036     iterations=    13 aa     0.571597         2.12021        0.472580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06172873     iterations=    16 aa    -0.377441       -0.775804         1.86202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26229313     iterations=     8 aa    -0.840791         2.92897       -0.834842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78821571     iterations=    19 aa     -2.40000       -0.435856        0.957856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31628284     iterations=    11 aa     -1.88994        0.596148        0.994223E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92107383     iterations=    11 aa    -0.564534         1.73890        0.953491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26229313     iterations=     7 aa     0.519693        0.129261       -0.136110    
guidesymopt> BEST orientation guidesym value     -20.87928143     for aa     -1.090437195        0.3526147543        0.7494948608     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1207874     RMS=    0.5466990949E-02
guidesymcheck> mean and sd:         0.4242936077        0.3176959060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9603721147        1.9603721147       -3.5897857134
guidesymcheck> mean and sd:         0.4280238792        0.2924269679 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56451 E=    -120.639307178826     steps=   71 RMS= 0.74098E-02 Markov E=    -121.120787352807     t=     3410.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56452 E=    -120.044103145361     steps=  107 RMS= 0.50505E-02 Markov E=    -121.120787352807     t=     3410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56453 E=    -121.112607977771     steps=   86 RMS= 0.63523E-02 Markov E=    -121.120787352807     t=     3410.7
guidesymopt> initial guidesym value for identity orientation=    -20.14331163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57843801    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27485281     iterations=    10 aa     -1.31669       -0.518467        0.348600    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11872277     iterations=     8 aa     -1.29772         1.60765         1.38268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26998871     iterations=     7 aa     -1.74029         1.69201         1.22982    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70516126     iterations=     9 aa     0.444773       -0.801833       -0.627631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57843801     iterations=    10 aa    -0.938710        -1.95394        0.386890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11872277     iterations=     9 aa    -0.504860         1.83024        0.855676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09625268     iterations=     8 aa     0.856973        0.975333        -2.16218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57843801     iterations=    16 aa    -0.386270         1.15191         1.98859    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70516126     iterations=     9 aa      1.02150        0.393781         2.01308    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70516126     iterations=    23 aa     -1.78681        -2.24984         1.38676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09998774     iterations=     9 aa     -2.41730        0.489203         1.10404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38689620     iterations=     9 aa     0.795398        -1.37734         2.32705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11872277     iterations=    10 aa     0.216756        -1.36290        0.844463    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81977327     iterations=    16 aa      2.17536        0.741513E-01    0.917751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37840789     iterations=     9 aa      2.52401       -0.330511        -1.04191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35460668     iterations=    12 aa     -2.80468         1.64158       -0.274759E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70516126     iterations=    14 aa     -2.34973        0.689419E-01    0.730156    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81977327     iterations=    18 aa    -0.542027        -2.26222        -1.26041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70516126     iterations=    18 aa    -0.849348         2.12555       -0.494772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70516126     iterations=    14 aa     0.416186       -0.821393       -0.697165    
guidesymopt> BEST orientation guidesym value     -20.81977327     for aa      2.175355086        0.7415128462E-01    0.9177514591     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1126080     RMS=    0.6352271960E-02
guidesymcheck> mean and sd:         0.4560610912        0.3614785171 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8292895098        1.8292895098       -3.3895979302
guidesymcheck> mean and sd:         0.4417915131        0.3438893657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7668982124        2.2148798577       -3.2638220811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56454 E=    -120.621700730894     steps=  172 RMS= 0.71560E-02 Markov E=    -121.112607977771     t=     3410.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56455 E=    -120.429702661679     steps=  114 RMS= 0.42081E-02 Markov E=    -121.112607977771     t=     3410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56456 E=    -120.409960063810     steps=   82 RMS= 0.66256E-02 Markov E=    -121.112607977771     t=     3411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56457 E=    -121.074746004704     steps=   72 RMS= 0.73609E-02 Markov E=    -121.112607977771     t=     3411.0
guidesymopt> initial guidesym value for identity orientation=    -20.16493588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43702560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31807232     iterations=     6 aa     0.863654        -1.95624        -1.74024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31807232     iterations=    12 aa    -0.904265        -1.27253         1.36058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41408431     iterations=     7 aa    -0.977122         2.33575         1.03409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33668309     iterations=     7 aa      1.25746        -2.74674       -0.173612E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38738482     iterations=    12 aa    -0.966053         2.46837         1.10222    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76799372     iterations=    15 aa     0.776073       -0.596061        0.890449E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41408431     iterations=    15 aa    -0.942480E-01   -0.912709         1.06844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01517655     iterations=    12 aa      1.33962       -0.615055E-01     2.36576    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90085542     iterations=    10 aa     0.112091        -2.18191       -0.944228    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90085542     iterations=    10 aa     -1.18136        -2.18308        -1.47936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02707548     iterations=    12 aa    -0.654180        0.757475         1.01976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05022148     iterations=    15 aa     -1.94771       -0.562032        -1.39302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47158352     iterations=    11 aa    -0.764833         1.17795         2.47336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11578103     iterations=    18 aa    -0.180048         3.57471        0.737087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76799372     iterations=     7 aa     -2.29907       -0.194886        0.870576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01517655     iterations=     7 aa      1.02019       -0.520240         1.63446    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33694747     iterations=     6 aa     -1.55712         2.04400         1.71866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76799372     iterations=    16 aa     0.366909       -0.948515       -0.913242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47158352     iterations=    18 aa    -0.237084         1.18124         1.83732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47158352     iterations=    13 aa     0.361702        -2.32080         1.09087    
guidesymopt> BEST orientation guidesym value     -20.90085542     for aa     -1.181355769        -2.183082096        -1.479358457     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0747460     RMS=    0.7360945065E-02
guidesymcheck> mean and sd:         0.4445192366        0.3279406442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.4713264624        1.4713264624       -3.2748886554
guidesymcheck> mean and sd:         0.4269998342        0.3307030292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8950884146        2.0558528739       -3.5067298607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56458 E=    -119.297774323196     steps=  108 RMS= 0.76530E-02 Markov E=    -121.074746004704     t=     3411.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56459 E=    -121.074974915885     steps=  103 RMS= 0.70982E-02 Markov E=    -121.074746004704     t=     3411.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56460 E=    -120.155471364186     steps=  107 RMS= 0.63770E-02 Markov E=    -121.074974915885     t=     3411.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56461 E=    -120.245313808758     steps=  182 RMS= 0.70412E-02 Markov E=    -121.074974915885     t=     3411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56462 E=    -120.097394847341     steps=   88 RMS= 0.72452E-02 Markov E=    -121.074974915885     t=     3411.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56463 E=    -121.084513821072     steps=   58 RMS= 0.55299E-02 Markov E=    -121.074974915885     t=     3411.4
guidesymopt> initial guidesym value for identity orientation=    -20.13774582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55048353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24663658     iterations=     7 aa     0.276590        0.726759        -2.13139    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69200243     iterations=    14 aa     -2.32454        -1.00441         1.11694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81602791     iterations=     8 aa     -1.59185         1.45805         2.37611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03929268     iterations=    17 aa     -1.46440        0.937085E-01     1.72711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12271873     iterations=     7 aa     -2.39151       -0.777019        -1.78580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34193054     iterations=     7 aa      2.24746        -1.62767         1.08604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21718838     iterations=    16 aa    -0.402881E-01    -1.50672        -2.10796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07074647     iterations=    14 aa     -1.76992       -0.920596         1.60831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22332980     iterations=    20 aa     -1.39877        0.338021       -0.610992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89599368     iterations=    12 aa      1.06123       -0.789568        -1.56799    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69200243     iterations=    11 aa      1.02738        0.363955         1.95731    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55048353     iterations=     9 aa     -2.31411        0.329148       -0.997367    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69200243     iterations=    14 aa     -1.88624        -2.09257         1.37234    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80532604     iterations=     9 aa     -1.11933        -1.13037         2.60845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55048353     iterations=    10 aa     -2.22174       -0.280478       -0.723000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34193054     iterations=     8 aa     -1.72192        -1.68701       -0.365275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06266500     iterations=     9 aa      1.27160        -1.71110        0.189824    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80532604     iterations=     9 aa     0.525080        -2.06344       -0.723325    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80532604     iterations=     9 aa      1.71022         2.12993         1.66138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21718838     iterations=    10 aa    -0.626446         2.06248        -1.15422    
guidesymopt> BEST orientation guidesym value     -20.80532604     for aa     -1.119325512        -1.130367558         2.608447454     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0845138     RMS=    0.5529914191E-02
guidesymcheck> mean and sd:         0.4421706634        0.3416991194 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8147721145        1.8147721145       -3.3230664623
guidesymcheck> mean and sd:         0.4620744006        0.3690651106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8321294897        3.0287731020       -3.3955058495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56464 E=    -120.085433392905     steps=  100 RMS= 0.63949E-02 Markov E=    -121.084513821072     t=     3411.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56465 E=    -120.483231909409     steps=  109 RMS= 0.65922E-02 Markov E=    -121.084513821072     t=     3411.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56466 E=    -120.224564231431     steps=  155 RMS= 0.64371E-02 Markov E=    -121.084513821072     t=     3411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56467 E=    -118.916801426156     steps=  129 RMS= 0.79043E-02 Markov E=    -121.084513821072     t=     3411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56468 E=    -121.083623011114     steps=   72 RMS= 0.79170E-02 Markov E=    -121.084513821072     t=     3411.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56469 E=    -121.139533382186     steps=   60 RMS= 0.52919E-02 Markov E=    -121.083623011114     t=     3411.8
guidesymopt> initial guidesym value for identity orientation=    -20.17173684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60551066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19879691     iterations=    12 aa     0.605484E-01     2.35428        0.503173    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32280992     iterations=    22 aa     0.409341        -1.01395         2.40953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14673925     iterations=     9 aa     0.272775       -0.524843         1.25849    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70324067     iterations=    13 aa     -1.23257       -0.357445         1.78521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25448362     iterations=    13 aa    -0.576460       -0.459641        0.516296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57828139     iterations=    11 aa     0.655575       -0.447862        0.466167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30770253     iterations=    11 aa     -1.54285        0.593842E-01     2.12443    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70324067     iterations=    22 aa     -1.20951       -0.114798         1.46244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35141095     iterations=    14 aa     -1.54688         2.91969        0.501952E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60551066     iterations=    19 aa     -2.23012         1.17345        -1.37789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10050344     iterations=    10 aa     0.137417       -0.933526        -1.95207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30770253     iterations=     8 aa     0.238218         1.22695       -0.816297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10210630     iterations=    10 aa    -0.596728        -1.34317       -0.612640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99490062     iterations=    17 aa     -1.11751         1.14305        -1.62429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38987825     iterations=    13 aa      1.72363         1.18263       -0.489418E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60551066     iterations=    11 aa     -1.68995        -1.27089       -0.198800    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70324067     iterations=    12 aa      1.96151       -0.698626        0.476913    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70324067     iterations=    12 aa     -1.15842        0.109715         1.13129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19879691     iterations=    13 aa     -1.03231        0.804322E-01    -2.08921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17782914     iterations=    10 aa     -1.77677        0.741332       -0.196722E-01
guidesymopt> BEST orientation guidesym value     -20.70324067     for aa     -1.232572523       -0.3574448291         1.785205259     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1395334     RMS=    0.5291870082E-02
guidesymcheck> mean and sd:         0.4527566286        0.3621213095 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.5656884100        1.5656884100       -3.6118153695
      61        1.6924279333        1.6924279333       -3.4146086332
guidesymcheck> suggest replacing atom       61 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56470 E=     -120.1800664560 steps=   52 RMS= 0.68523E-02                               t=     3411.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56471 E=     -121.1390579212 steps=   49 RMS= 0.79957E-02                               t=     3411.9
guidesymcheck> mean and sd:         0.4818133308        0.3867268542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56472 E=    -120.024483009065     steps=  129 RMS= 0.68762E-02 Markov E=    -121.139533382186     t=     3412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56473 E=    -121.138637663173     steps=   65 RMS= 0.67761E-02 Markov E=    -121.139533382186     t=     3412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56474 E=    -120.080496364558     steps=  144 RMS= 0.66150E-02 Markov E=    -121.138637663173     t=     3412.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56475 E=    -119.812552638098     steps=  115 RMS= 0.75954E-02 Markov E=    -121.138637663173     t=     3412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56476 E=    -120.413302410024     steps=   71 RMS= 0.76972E-02 Markov E=    -121.138637663173     t=     3412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56477 E=    -121.074497313474     steps=   61 RMS= 0.74380E-02 Markov E=    -121.138637663173     t=     3412.2
guidesymopt> initial guidesym value for identity orientation=    -20.07513446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28607517    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46256732     iterations=    21 aa     0.109840        -2.29814        0.868253    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02815583     iterations=     7 aa    -0.990022         2.44641        0.409163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05056154     iterations=    12 aa     0.526355        0.392031E-01   -0.171224    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46256732     iterations=    11 aa     0.257894E-01     1.06398         1.29691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11129017     iterations=    10 aa      1.13922         1.30450       -0.633150    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56081113     iterations=    11 aa     0.470430       -0.763461       -0.481812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28607517     iterations=    15 aa      2.50331         1.76994        0.292149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08521913     iterations=    14 aa      2.58044        0.836150        0.807759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11129017     iterations=    21 aa     -1.87787        0.110907        -2.06481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46256732     iterations=    11 aa     -1.75326        -1.27596       -0.238454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13265528     iterations=    12 aa      2.67374        0.992879       -0.813462E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29941144     iterations=    19 aa    -0.919048         1.98897       -0.136127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28607517     iterations=     8 aa     0.178678E-01    0.237165        -2.00430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29941144     iterations=    20 aa    -0.907887         1.99444       -0.142517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37160123     iterations=    11 aa      1.92038        -1.62490        -1.41473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06011194     iterations=    11 aa      1.18596        0.335539        0.988040    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56081113     iterations=    29 aa      1.13773         2.36216        -1.18617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11408930     iterations=    11 aa      1.29889        -1.70349        0.192388    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78211542     iterations=    23 aa      2.12896       -0.206543        0.767344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06011194     iterations=     8 aa      1.19584        0.151928        0.727731    
guidesymopt> BEST orientation guidesym value     -20.78211542     for aa      2.128963925       -0.2065428193        0.7673440625     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0744973     RMS=    0.7437984520E-02
guidesymcheck> mean and sd:         0.4630381114        0.3887398305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8844082003        1.8844082003       -3.3752879910
guidesymcheck> mean and sd:         0.4346322324        0.3311606787 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56478 E=    -120.349489911273     steps=   89 RMS= 0.60763E-02 Markov E=    -121.074497313474     t=     3412.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56479 E=    -119.871915050526     steps=   97 RMS= 0.74459E-02 Markov E=    -121.074497313474     t=     3412.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56480 E=    -119.993713627320     steps=  116 RMS= 0.79443E-02 Markov E=    -121.074497313474     t=     3412.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56481 E=    -119.686382894087     steps=  132 RMS= 0.66643E-02 Markov E=    -121.074497313474     t=     3412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56482 E=    -120.111296762488     steps=  100 RMS= 0.78406E-02 Markov E=    -121.074497313474     t=     3412.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56483 E=    -120.109418870365     steps=  112 RMS= 0.70137E-02 Markov E=    -121.074497313474     t=     3412.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56484 E=    -120.324474729064     steps=   81 RMS= 0.77267E-02 Markov E=    -121.074497313474     t=     3412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56485 E=    -121.120914105275     steps=   71 RMS= 0.70936E-02 Markov E=    -121.074497313474     t=     3412.7
guidesymopt> initial guidesym value for identity orientation=    -19.91323779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28033186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51554539     iterations=     6 aa     -2.23461        0.702808        -1.06395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23622268     iterations=    14 aa    -0.672489        0.564238         2.26898    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51554539     iterations=    18 aa      1.02734        0.206938       -0.822929    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04099494     iterations=     8 aa    -0.898857        0.897022        0.890292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06258038     iterations=    10 aa     -1.03354         1.85572       -0.961262    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51554539     iterations=    12 aa     0.653809        0.787220        0.413973    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78116830     iterations=    17 aa     -1.20669       -0.818543         2.26792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04651171     iterations=    12 aa      2.04910         2.08404         1.07365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60352529     iterations=    10 aa     0.465041       -0.730920       -0.434281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25394821     iterations=    14 aa     -1.20799       -0.324816       -0.795078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07227236     iterations=     5 aa     -1.28665        0.764027       -0.559726    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78116830     iterations=     8 aa     0.703005         1.30987        -2.33724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10354072     iterations=    19 aa    -0.253532        0.317240        -2.48536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95261774     iterations=     8 aa     -1.57234       -0.510014        -2.37713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28033186     iterations=     9 aa    -0.192164       -0.155345         2.71419    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60352529     iterations=    11 aa    -0.713877       -0.977991        -2.61710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88344958     iterations=     8 aa     -1.81183       -0.585495         1.42113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89915488     iterations=     6 aa    -0.132172       -0.544398       -0.527931E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89915488     iterations=     9 aa     -2.21897         1.72142        0.727819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46858308     iterations=    14 aa     -1.35099        -1.65187        0.863074E-01
guidesymopt> BEST orientation guidesym value     -20.78116830     for aa     0.7030046724         1.309873279        -2.337241927     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1209141     RMS=    0.7093639722E-02
guidesymcheck> mean and sd:         0.4565991052        0.3594745653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4543178242        0.3710338015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6279762582        2.6994869091       -3.1726589684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56486 E=    -120.605165666324     steps=   67 RMS= 0.58789E-02 Markov E=    -121.120914105275     t=     3412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56487 E=    -119.968115265700     steps=   87 RMS= 0.73801E-02 Markov E=    -121.120914105275     t=     3412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56488 E=    -120.722498677182     steps=   71 RMS= 0.77587E-02 Markov E=    -121.120914105275     t=     3412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56489 E=    -121.095859359763     steps=   59 RMS= 0.68894E-02 Markov E=    -121.120914105275     t=     3412.9
guidesymopt> initial guidesym value for identity orientation=    -19.93097075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91217846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35277064     iterations=     7 aa     -1.16087        0.426978        -1.71241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45669327     iterations=     9 aa      1.01116        0.109023       -0.974759    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91217846     iterations=    10 aa     0.309787        -2.13863       -0.878688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42294305     iterations=    13 aa     -1.79838         2.31363        -1.47393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17898042     iterations=     6 aa    -0.210433        0.704648         1.17053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83580939     iterations=    13 aa     0.228244         1.95495        -1.45944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42294305     iterations=     6 aa      1.10166       -0.518115        -2.27268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74047431     iterations=     6 aa      1.02226         2.37087        0.906016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02372905     iterations=     8 aa    -0.599840        -2.59605       -0.872035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42294305     iterations=    27 aa      1.08813       -0.214790        -1.84415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04322726     iterations=     8 aa     -2.20296        -1.51844        0.292713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22678792     iterations=    14 aa     0.881002         3.06156        0.228285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97132481     iterations=    10 aa     -1.18377        -1.17123         1.56711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97676551     iterations=     9 aa      1.84743        0.380485        0.209490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35277064     iterations=    13 aa     -1.13132        0.678327        -2.03178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66820111     iterations=    13 aa    -0.956305       -0.967342        -2.89109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93157961     iterations=     9 aa     -1.18848         1.08402         1.89616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66820111     iterations=    20 aa     -2.32409        -1.17494         1.14937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22678792     iterations=     7 aa    -0.135227        0.713221E-01    0.291710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97676551     iterations=    16 aa    -0.232947        -1.67612         2.27808    
guidesymopt> BEST orientation guidesym value     -20.91217846     for aa     0.3097871098        -2.138633012       -0.8786881506     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0958594     RMS=    0.6889425886E-02
guidesymcheck> mean and sd:         0.4239696689        0.3575683175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5739014241        1.5739014241       -3.2050349112
guidesymcheck> mean and sd:         0.4290351037        0.3563157315 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56490 E=    -120.481968916057     steps=   93 RMS= 0.76629E-02 Markov E=    -121.095859359763     t=     3413.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56491 E=    -120.865553350400     steps=   65 RMS= 0.68611E-02 Markov E=    -121.095859359763     t=     3413.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56492 E=    -120.616355741681     steps=   80 RMS= 0.64464E-02 Markov E=    -121.095859359763     t=     3413.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56493 E=    -120.772550595229     steps=  105 RMS= 0.72611E-02 Markov E=    -121.095859359763     t=     3413.2
guidesymopt> initial guidesym value for identity orientation=    -20.17400106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42999760    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82022833     iterations=    16 aa    -0.406060         1.02628       -0.821878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84520789     iterations=    11 aa     -1.47780        -1.29617        0.689017    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82022833     iterations=     6 aa      2.20619        0.885931         1.26618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26214161     iterations=     8 aa      1.34933        -1.34607       -0.366887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12522213     iterations=     7 aa    -0.863053E-01   -0.866667         1.95572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42999760     iterations=    14 aa    -0.707636         1.13137         2.33734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79778390     iterations=    26 aa     -2.20020        0.520695        0.490000    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82022833     iterations=     6 aa      1.70106        -1.19086        0.155485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98093209     iterations=    16 aa    -0.599839         1.72358        0.963043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33272849     iterations=     8 aa     -1.92003        -1.58493       -0.477060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94294057     iterations=    15 aa     -2.29346         1.64623       -0.548251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12522213     iterations=    10 aa      1.84192        -2.05170        -1.00914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79778390     iterations=     7 aa     0.482423       -0.811800       -0.654226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07024229     iterations=    16 aa    -0.424004       -0.408579        -1.34451    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82022833     iterations=    10 aa      1.70448        -1.18625        0.158864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88834687     iterations=     9 aa     -1.86234       -0.230405        -2.58827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42999760     iterations=    22 aa     -2.32071        0.250964        -1.02870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42999760     iterations=    16 aa      1.85670        -1.96238         1.48882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09794511     iterations=    11 aa     0.191068         1.48626       -0.649189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22032604     iterations=    10 aa    -0.282343        0.978700E-01    -1.51310    
guidesymopt> BEST orientation guidesym value     -20.82022833     for aa      2.206190797        0.8859312531         1.266180937     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7725506     RMS=    0.7261101133E-02
guidesymcheck> mean and sd:         0.4436063674        0.3890558190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.9326428203        1.9326428203       -3.2086549332
guidesymcheck> mean and sd:         0.4331347103        0.3528749596 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6829960611        2.3487536582       -3.3578486893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56494 E=    -120.144102670859     steps=  120 RMS= 0.68518E-02 Markov E=    -120.772550595229     t=     3413.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56495 E=    -119.769266784607     steps=  149 RMS= 0.70457E-02 Markov E=    -120.772550595229     t=     3413.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56496 E=    -120.140392279175     steps=   65 RMS= 0.61030E-02 Markov E=    -120.772550595229     t=     3413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56497 E=    -120.772660820219     steps=   62 RMS= 0.78379E-02 Markov E=    -120.772550595229     t=     3413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56498 E=    -120.109952755204     steps=  123 RMS= 0.62445E-02 Markov E=    -120.772660820219     t=     3413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56499 E=    -120.009109427176     steps=   89 RMS= 0.67930E-02 Markov E=    -120.772660820219     t=     3413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56500 E=    -119.311819165325     steps=  123 RMS= 0.78003E-02 Markov E=    -120.772660820219     t=     3413.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56501 E=    -120.704430040334     steps=   47 RMS= 0.68846E-02 Markov E=    -120.772660820219     t=     3413.6
guidesymopt> initial guidesym value for identity orientation=    -20.12397888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29029671    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07209671     iterations=    10 aa     -2.64005        0.327493       -0.277969    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31647277     iterations=    13 aa      3.07328        0.397206E-01    0.978928E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22040609     iterations=    16 aa      1.10394        0.706846         1.50530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09782649     iterations=    15 aa     -1.89029         2.00677        0.586271    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31647277     iterations=    16 aa    -0.103917       -0.804711E-01     2.81627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89437296     iterations=    21 aa      1.59578       -0.289504         2.25358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94627037     iterations=     9 aa     -1.01792       -0.954006        0.958482    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77330300     iterations=    14 aa    -0.907845        0.570359        0.342538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31647277     iterations=     7 aa      2.94419       -0.830463        0.645245E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31647277     iterations=    13 aa    -0.603183E-01    0.697819E-01   -0.214726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84501116     iterations=    10 aa      2.61669       -0.473344         1.40220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34421505     iterations=    17 aa     0.660120        -2.42322        0.536781    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77330300     iterations=     8 aa      2.17386         1.11739         1.35718    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77330300     iterations=     9 aa     -1.19981       -0.202520         1.63777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64877560     iterations=     7 aa     0.932974         2.42311        -1.16967    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77330300     iterations=    13 aa    -0.239796         1.10290        -1.08956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64877560     iterations=     9 aa     0.982247        0.649260E-01     1.44486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13409241     iterations=    13 aa      2.78955        0.678767       -0.794027E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64877560     iterations=    14 aa     0.744863         1.35899         3.16420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07209671     iterations=    11 aa     0.510704        0.518677E-01   -0.366702    
guidesymopt> BEST orientation guidesym value     -20.77330300     for aa      2.173855921         1.117391589         1.357179706     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7044300     RMS=    0.6884599864E-02
guidesymcheck> mean and sd:         0.4645421822        0.4008455110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0566389725        2.0566389725       -3.2497311110
guidesymcheck> mean and sd:         0.4689111767        0.3824845216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7086809935        2.4811452874       -3.3318011852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56502 E=    -120.142280392411     steps=  131 RMS= 0.79846E-02 Markov E=    -120.704430040334     t=     3413.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56503 E=    -120.711849256097     steps=  103 RMS= 0.67676E-02 Markov E=    -120.704430040334     t=     3413.8
guidesymopt> initial guidesym value for identity orientation=    -20.11175617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56027204    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56027204     iterations=    19 aa      1.75522        -1.12640         2.85748    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84470106     iterations=    10 aa     -1.05828        0.324354        0.772234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26671200     iterations=    17 aa     -1.40046       -0.724426         1.13628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77426087     iterations=    14 aa     -1.22224        -1.80711        0.322671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77426087     iterations=    10 aa      1.08038       -0.596283        -2.16060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59159909     iterations=     9 aa      2.89397       -0.843337         1.09535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10511640     iterations=    11 aa    -0.735278        -1.67998       -0.998985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59159909     iterations=    11 aa    -0.525213        -2.38990        0.144964    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84470106     iterations=    17 aa    -0.380867        -2.27952        -1.16743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04695000     iterations=    12 aa      1.80572       -0.921047       -0.660718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03363626     iterations=     8 aa     0.461731         1.22512       -0.791567E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59159909     iterations=     9 aa      2.34086        -1.57620         1.00686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33375830     iterations=     9 aa      1.76151       -0.590642         2.17164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14023736     iterations=     8 aa    -0.103948        -2.19555       -0.370934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11716097     iterations=     8 aa     -1.83311        0.830104       -0.756533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77426087     iterations=    14 aa      1.09002       -0.240786        -1.65878    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84423540     iterations=    11 aa     0.721755       -0.512448        0.158524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30807777     iterations=    11 aa    -0.408135E-01    0.121567        -1.63870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14023736     iterations=     9 aa      1.71460        -1.46039        0.654336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56027204     iterations=    31 aa    -0.441787         2.11765         1.30544    
guidesymopt> BEST orientation guidesym value     -20.84470106     for aa    -0.3808674017        -2.279517715        -1.167426295     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7118493     RMS=    0.6767569560E-02
guidesymcheck> mean and sd:         0.4653487114        0.3981660593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0867492191        2.0867492191       -3.4511489225
guidesymcheck> mean and sd:         0.4773120300        0.4332847423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0343424736        3.4592967102       -3.6643038117
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56504 E=    -119.546311274899     steps=  104 RMS= 0.53128E-02 Markov E=    -120.711849256097     t=     3413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56505 E=    -120.947735605212     steps=  108 RMS= 0.75311E-02 Markov E=    -120.711849256097     t=     3414.0
guidesymopt> initial guidesym value for identity orientation=    -20.18069625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32185464    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89126651     iterations=    20 aa     -1.62183        -2.35378         1.47336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32185464     iterations=    12 aa      2.89655        0.292894       -0.178985E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30808125     iterations=    19 aa     -2.85127         1.58749        0.541355E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66568330     iterations=    15 aa     -1.50619         1.96964         1.73143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68217468     iterations=     9 aa     -1.45156        -2.34014        -1.10765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81291777     iterations=    14 aa     0.802503        0.586450       -0.404712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66568330     iterations=     7 aa     -1.37535        0.249396        -1.60157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66568330     iterations=    23 aa    -0.510550         2.12830         1.33353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79398647     iterations=    15 aa      1.15947        -2.34870         1.42295    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46051569     iterations=    11 aa     0.578294        -1.85686        -1.51968    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90598455     iterations=     9 aa      1.14983        -1.75172       -0.335619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90598455     iterations=    13 aa      2.07980       -0.475238        0.590298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79398647     iterations=    19 aa     -2.14822       -0.377876       -0.524412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81291777     iterations=    10 aa      1.55328        -2.08989         1.36818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79398647     iterations=    41 aa      1.09255       -0.512629        -1.91564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22331246     iterations=    11 aa      2.44641         1.40814       -0.588392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32185464     iterations=    12 aa     0.280343        -3.12297       -0.362288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46051569     iterations=     8 aa     -1.43219       -0.560123        0.948806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25569534     iterations=     6 aa     -1.46176       -0.732750        -1.74923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79398647     iterations=    33 aa     -2.03645       -0.702228       -0.343508    
guidesymopt> BEST orientation guidesym value     -20.90598455     for aa      2.079800929       -0.4752382495        0.5902977003     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9477356     RMS=    0.7531143098E-02
guidesymcheck> mean and sd:         0.4822558234        0.4112917683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.1635833668        2.1635833668       -3.0271363722
guidesymcheck> mean and sd:         0.5010758806        0.5078398946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        3.2947771010        4.7617797165       -3.8224169831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56506 E=    -119.788769575566     steps=  126 RMS= 0.70818E-02 Markov E=    -120.947735605212     t=     3414.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56507 E=    -119.784115170418     steps=   73 RMS= 0.62743E-02 Markov E=    -120.947735605212     t=     3414.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56508 E=    -119.150348314776     steps=   95 RMS= 0.62561E-02 Markov E=    -120.947735605212     t=     3414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56509 E=    -120.948703506595     steps=   62 RMS= 0.70326E-02 Markov E=    -120.947735605212     t=     3414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56510 E=    -118.491895523898     steps=  136 RMS= 0.75507E-02 Markov E=    -120.948703506595     t=     3414.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56511 E=    -119.196113042207     steps=   81 RMS= 0.70188E-02 Markov E=    -120.948703506595     t=     3414.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56512 E=    -120.948360907197     steps=   84 RMS= 0.55497E-02 Markov E=    -120.948703506595     t=     3414.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56513 E=    -119.099471276881     steps=   98 RMS= 0.76193E-02 Markov E=    -120.948360907197     t=     3414.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56514 E=    -119.994600440393     steps=  125 RMS= 0.77170E-02 Markov E=    -120.948360907197     t=     3414.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56515 E=    -120.861782205603     steps=  171 RMS= 0.72608E-02 Markov E=    -120.948360907197     t=     3414.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56516 E=    -119.706284777839     steps=   62 RMS= 0.70238E-02 Markov E=    -120.948360907197     t=     3414.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56517 E=    -119.971908561126     steps=  110 RMS= 0.78294E-02 Markov E=    -120.948360907197     t=     3414.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56518 E=    -120.950102893893     steps=   58 RMS= 0.50730E-02 Markov E=    -120.948360907197     t=     3414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56519 E=    -119.956195681289     steps=  138 RMS= 0.78790E-02 Markov E=    -120.950102893893     t=     3414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56520 E=    -120.664684012229     steps=   99 RMS= 0.57036E-02 Markov E=    -120.950102893893     t=     3414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56521 E=    -119.080395589984     steps=  138 RMS= 0.58800E-02 Markov E=    -120.950102893893     t=     3415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56522 E=    -119.921623811178     steps=   87 RMS= 0.74629E-02 Markov E=    -120.950102893893     t=     3415.0
guidesymopt> initial guidesym value for identity orientation=    -20.09371642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39231744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00064516     iterations=    14 aa      1.10202         1.09042         1.28344    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60130302     iterations=    13 aa      2.23943        0.294449         1.06172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85876666     iterations=     9 aa     -2.43000       -0.823037        -1.21529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00831511     iterations=    12 aa    -0.992572         1.54575        0.760898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33072809     iterations=    11 aa    -0.160732E-01    0.134237        -1.72161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74782091     iterations=     9 aa      1.48416         1.35754        0.659226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00831511     iterations=    10 aa    -0.300365         1.75013        0.189457    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67010141     iterations=     8 aa      1.11607        -1.33400         2.65418    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67010141     iterations=    15 aa    -0.852901       -0.787461        0.120027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96088960     iterations=     9 aa     -1.12077         1.30145       -0.339128    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39231744     iterations=    18 aa     -2.38532       -0.673013         1.41210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33072809     iterations=    10 aa      3.02899        0.344249        0.117467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22324436     iterations=    12 aa     -2.04594        -1.42056       -0.490296    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72128648     iterations=    12 aa     0.750757        0.487179       -0.290177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33072809     iterations=    14 aa      3.02256       -0.282053        0.862243E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64929561     iterations=     8 aa      2.58967         1.60831        -1.45737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87729964     iterations=     6 aa    -0.712502         1.48488        0.825993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06121253     iterations=    10 aa      2.30811         1.44079       -0.207330    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67010141     iterations=    16 aa      2.04489        0.224628       -0.725432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60130302     iterations=    12 aa     -1.04932        -1.37352         2.86903    
guidesymopt> BEST orientation guidesym value     -20.72128648     for aa     0.7507565686        0.4871790507       -0.2901768464     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9216238     RMS=    0.7462904193E-02
guidesymcheck> mean and sd:         0.4193226755        0.2464645725 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4709202273        0.3367321091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4985597152        2.1720776806       -3.2650707332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56523 E=    -120.032589095148     steps=   59 RMS= 0.65461E-02 Markov E=    -119.921623811178     t=     3415.1
guidesymopt> initial guidesym value for identity orientation=    -20.02579595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67885780    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95584743     iterations=     9 aa     -1.11624         1.74636        -1.57406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58473460     iterations=    28 aa     0.684920       -0.626739        0.619530E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76760466     iterations=    20 aa     0.142967         2.13505         1.09616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17935379     iterations=    21 aa     0.338398         1.35200        0.134594    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76760466     iterations=     8 aa     -1.44484         2.12800         1.72570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93396167     iterations=     6 aa     0.780951        -2.80402        -1.01635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08276322     iterations=    16 aa    -0.659770         1.57080        -1.97758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93396167     iterations=     7 aa    -0.308926        0.906297        -2.70261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95584743     iterations=    15 aa      1.18572       -0.979909        -1.36074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85372524     iterations=     7 aa     0.224348        0.393003        0.193322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52433833     iterations=    11 aa     0.663078        -2.03587       -0.584682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52433833     iterations=    13 aa      2.25478        0.713386         1.21227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67885780     iterations=     9 aa     -1.36496        -1.82017        0.216348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67885780     iterations=    22 aa     -2.15389         1.63204        -1.24001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08276322     iterations=    11 aa      1.65653        0.725820        0.516733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67885780     iterations=     8 aa     0.517900        0.714516        0.412829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00204409     iterations=     8 aa    -0.300746       -0.395668        -1.27166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28173320     iterations=     9 aa     0.779660E-01    0.162540        -2.60963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97833992     iterations=    15 aa      1.13692        -1.06552        -1.27748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08276322     iterations=     9 aa     -1.35478       -0.152144        0.991137E-01
guidesymopt> BEST orientation guidesym value     -20.76760466     for aa     0.1429673704         2.135047067         1.096164937     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0325891     RMS=    0.6546061084E-02
guidesymcheck> mean and sd:         0.4576889184        0.4341730471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7713647867        1.7713647867       -3.5646885506
guidesymcheck> mean and sd:         0.4468334906        0.4076417911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7795435153        2.4461037653       -3.4012447383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56524 E=    -120.012255545255     steps=   58 RMS= 0.58176E-02 Markov E=    -120.032589095148     t=     3415.2
guidesymopt> initial guidesym value for identity orientation=    -19.97078010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30870631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33400566     iterations=    13 aa      2.16353         1.15153         1.42484    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53811472     iterations=    23 aa     0.938034        0.892738E-01    -1.23056    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53811472     iterations=    10 aa     0.322218        0.848625        0.843749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51916424     iterations=    12 aa     -1.08899         1.98792       -0.334440    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54950189     iterations=     7 aa     -1.27254        0.167660        -1.32724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53811472     iterations=    11 aa     0.857402        0.289446       -0.802977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53811472     iterations=    10 aa     0.533830        0.702808        0.309194    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23359663     iterations=    11 aa      2.61562         1.31911        0.405987E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12993244     iterations=     9 aa     0.683844        -1.66545        -1.90937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51916424     iterations=    17 aa     -1.47436        -2.66361         1.41778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53811472     iterations=    13 aa     0.567611        0.673226        0.214097    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54950189     iterations=    13 aa      1.05319         1.70154        0.503910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53811472     iterations=     7 aa     0.723440        -2.43623         1.06653    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03559463     iterations=    17 aa     0.993783       -0.867885        0.778633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53811472     iterations=    10 aa    -0.372608         1.03134         2.14054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33400566     iterations=    12 aa      2.23336        0.360604         1.11398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53811472     iterations=     9 aa     0.896182        0.204288       -0.991417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23359663     iterations=     9 aa    -0.200910        0.153647        -1.97210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81917634     iterations=     9 aa    -0.987999        -1.54251       -0.883660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53811472     iterations=    13 aa     -2.24569       -0.578935       -0.525909    
guidesymopt> BEST orientation guidesym value     -20.54950189     for aa     -1.272543222        0.1676602557        -1.327237539     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0122555     RMS=    0.5817580911E-02
guidesymcheck> mean and sd:         0.5044285668        0.4469845267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9462507301        1.9462507301       -3.2906610520
guidesymcheck> mean and sd:         0.5053503112        0.4660606039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.3000114230        3.5480688554       -2.9676357498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56525 E=    -120.257476554415     steps=  145 RMS= 0.73002E-02 Markov E=    -120.012255545255     t=     3415.3
guidesymopt> initial guidesym value for identity orientation=    -20.03114300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56757939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91757110     iterations=     8 aa    -0.275174         1.12992        0.711014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43227148     iterations=    11 aa     -2.31862        0.893667        -1.22366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01369335     iterations=     8 aa      1.60996        0.682960E-01    -1.23485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80282070     iterations=     9 aa     -1.67531       -0.858799        -1.84899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55239129     iterations=    11 aa     0.885630       -0.559119        -2.35686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02693517     iterations=    13 aa     0.839554         1.21683         2.10128    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56757939     iterations=    18 aa      1.71729        -1.18069        0.257836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55239129     iterations=    11 aa     -1.71017         2.40943        -1.24750    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56757939     iterations=     6 aa     -2.01228        -1.83195        -1.60839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53212817     iterations=    15 aa      2.42485       -0.756501       -0.943720    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69293336     iterations=     9 aa    -0.906629         2.04705       -0.423980    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69293336     iterations=    11 aa    -0.815951        -1.05523        -2.62278    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69293336     iterations=    18 aa     -2.32731        0.827940E-01    0.788630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83827323     iterations=    19 aa    -0.328264         1.45264        0.455095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03666318     iterations=    10 aa     -1.85832       -0.367305        0.499704    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71018075     iterations=     9 aa     -1.86073         2.00660         1.79986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55239129     iterations=    25 aa      1.92122        -2.18219         1.23166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28517495     iterations=    12 aa     -2.62326        -2.07189       -0.751209E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49370332     iterations=    13 aa      1.19079        -1.76911       -0.471872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17206955     iterations=    17 aa      1.87088       -0.813147         1.27338    
guidesymopt> BEST orientation guidesym value     -20.71018075     for aa     -1.860732066         2.006596252         1.799855353     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2574766     RMS=    0.7300173232E-02
guidesymcheck> mean and sd:         0.4817809115        0.4351142952 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.8815902179        1.8815902179       -3.6989630169
      23        2.2523719404        2.2523719404       -2.9971644216
guidesymcheck> suggest replacing atom       23 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56526 E=     -119.0299430218 steps=   40 RMS= 0.56026E-02                               t=     3415.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56527 E=     -119.1833917423 steps=   59 RMS= 0.66327E-02                               t=     3415.4
guidesymcheck> mean and sd:         0.4785717913        0.4088038825 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56528 E=    -118.448700385970     steps=  103 RMS= 0.71543E-02 Markov E=    -120.257476554415     t=     3415.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56529 E=    -120.154653990658     steps=   66 RMS= 0.67126E-02 Markov E=    -120.257476554415     t=     3415.5
guidesymopt> initial guidesym value for identity orientation=    -19.85703174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51917362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48282746     iterations=    11 aa     -1.05081       -0.510897       -0.324803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77416092     iterations=     7 aa    -0.919654         2.53020        0.205772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74735796     iterations=    10 aa     -1.34525        0.941209       -0.310907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38570277     iterations=    10 aa      2.03751       -0.716935        0.548672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38570277     iterations=    15 aa     0.233759         1.17174        -1.73246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65595008     iterations=    11 aa      1.31197       -0.853173         1.37027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86436448     iterations=    10 aa     -1.84398        -2.15278       -0.217766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36992165     iterations=    11 aa     -1.27644        -1.74067        0.327663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28196195     iterations=    11 aa    -0.405508       -0.721962        0.706035    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51917362     iterations=    17 aa     0.911300       -0.330530        0.777674    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97926388     iterations=    12 aa    -0.831793         1.64586         1.90174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72429904     iterations=     9 aa     0.990901       -0.963169       -0.175900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82742722     iterations=     8 aa    -0.996842        -1.75388       -0.543613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97926388     iterations=    10 aa     -1.40738       -0.901762       -0.356100    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45345946     iterations=    10 aa    -0.111802        0.953662         1.83442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00432701     iterations=     9 aa    -0.905709        -1.72188       -0.947545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38570277     iterations=    10 aa      1.99200       -0.809532        0.493660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88100906     iterations=    17 aa      1.67460        -2.15645       -0.798408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81684602     iterations=     9 aa     -1.29931       -0.646004        -1.26674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36992165     iterations=    10 aa     -1.08438         2.82594        -1.58631    
guidesymopt> BEST orientation guidesym value     -20.51917362     for aa    -0.3455488455        -1.096341799        -2.017050911     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1546540     RMS=    0.6712605380E-02
guidesymcheck> mean and sd:         0.4712213112        0.3292333679 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4582859523        0.3265354964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56530 E=    -119.017606798809     steps=   97 RMS= 0.75811E-02 Markov E=    -120.154653990658     t=     3415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56531 E=    -119.533873643615     steps=  119 RMS= 0.75801E-02 Markov E=    -120.154653990658     t=     3415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56532 E=    -120.158836619223     steps=   74 RMS= 0.46400E-02 Markov E=    -120.154653990658     t=     3415.7
guidesymopt> initial guidesym value for identity orientation=    -19.79538806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65491167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42223869     iterations=    12 aa     0.896904       -0.478667        -2.24712    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65491167     iterations=    15 aa      1.06341        0.903480         2.75611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18819973     iterations=     6 aa     0.166437        -2.04626        -2.29778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91059519     iterations=    13 aa     0.940227E-01     1.27281       -0.430203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24012747     iterations=    12 aa    -0.126063        0.249653        -2.91946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18819973     iterations=     9 aa     -1.60204        0.634937       -0.624668    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65491167     iterations=    10 aa     0.539194       -0.768979       -0.226024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45293418     iterations=    20 aa     0.586295         1.97930        0.807536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95473184     iterations=     8 aa      1.66261       -0.202003        -1.44660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45293418     iterations=     7 aa      1.34386         1.45062        0.224184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18819973     iterations=    12 aa      1.27690       -0.868782        -1.03064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42223869     iterations=    10 aa     0.776531       -0.987582        -2.97264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91135621     iterations=     7 aa     0.395424        -2.75378        0.449335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18819973     iterations=    17 aa      1.11388         1.11762         1.19999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38606414     iterations=    14 aa    -0.948546        0.444972        0.298048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11046088     iterations=    15 aa     -1.22079        0.446601        -2.27770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45293418     iterations=     8 aa      1.18806         1.59467        0.362773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75233391     iterations=    23 aa    -0.838626        0.370071        -3.27452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42223869     iterations=    12 aa     0.486184        0.641014        0.395590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18819973     iterations=    13 aa    -0.321754        -2.14921         1.90541    
guidesymopt> BEST orientation guidesym value     -20.65491167     for aa    -0.5183554521        -1.059428998        -2.162458888     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1588366     RMS=    0.4639991646E-02
guidesymcheck> mean and sd:         0.4390063849        0.2946629086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4392151773        0.3014554625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5085255222        2.2351307393       -3.1124785707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56533 E=    -119.574803257007     steps=  106 RMS= 0.76284E-02 Markov E=    -120.158836619223     t=     3415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56534 E=    -119.931705498316     steps=   98 RMS= 0.74533E-02 Markov E=    -120.158836619223     t=     3415.8
guidesymopt> initial guidesym value for identity orientation=    -20.09234430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74621322    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04896238     iterations=     8 aa      1.14135         2.43411       -0.289948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11026748     iterations=     6 aa    -0.284671         1.18915       -0.175097E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98131979     iterations=     6 aa    -0.644458       -0.953229        -1.38030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98131979     iterations=    11 aa     -2.50670        0.218806         1.40752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04022481     iterations=    10 aa     0.281348        -2.02728        -1.15307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04518094     iterations=    13 aa     0.771633        -1.85387        -1.76479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68429265     iterations=    11 aa     0.341439E-01   -0.997479        -1.37051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59666657     iterations=    11 aa      1.07570        -1.88612       -0.323363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51921802     iterations=     9 aa     0.772889        0.199347       -0.837800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21197687     iterations=     8 aa      1.16939        0.831967E-01    0.571683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04518094     iterations=    10 aa    -0.995683         1.42095        -1.56971    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59666657     iterations=    12 aa     -1.10961       -0.113252         1.58821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23468097     iterations=    23 aa     0.287800E-01    0.997920       -0.950818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94491422     iterations=     7 aa     -1.38210         1.00428         1.22571    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74621322     iterations=    23 aa     -1.03533         2.43449         1.14284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04507311     iterations=    13 aa    -0.484335         1.31905         1.18697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68429265     iterations=     5 aa    -0.906560       -0.993035        -2.72946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23468097     iterations=    11 aa    -0.467146        0.835618        0.400451E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49231300     iterations=     9 aa     -2.28919         1.05562        -1.20819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49231300     iterations=    16 aa      1.05215       -0.332024E-01    -1.44043    
guidesymopt> BEST orientation guidesym value     -20.74621322     for aa     0.1350566027E-01     2.447056354        0.8324660102     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9317055     RMS=    0.7453339622E-02
guidesymcheck> mean and sd:         0.4789338086        0.3666631278 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4753383691        0.3708063208 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7361092651        2.9093562441       -3.8220642537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56535 E=    -120.908238795438     steps=  146 RMS= 0.62955E-02 Markov E=    -119.931705498316     t=     3416.0
guidesymopt> initial guidesym value for identity orientation=    -19.64254464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30680482    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30680482     iterations=    20 aa     0.470285         2.28014        0.684737    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00433736     iterations=     9 aa     -1.23384         2.81953       -0.937143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80206203     iterations=    14 aa     0.202648        0.121448        -2.41263    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30680482     iterations=    28 aa      1.28959         1.83944        0.259446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80206203     iterations=    11 aa     -2.99503         1.20766       -0.250269    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.30680482     iterations=    10 aa     -1.00728        0.634590        -2.33941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00433736     iterations=    15 aa     0.618948        0.318214E-01   -0.950368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27407201     iterations=     8 aa    -0.847942         2.20789       -0.426189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69350914     iterations=    12 aa     -2.36335        0.676500         2.11826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75269208     iterations=    15 aa     -1.51765        -1.16276        0.712120    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59057677     iterations=    13 aa    -0.618667       -0.120006         2.91272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90250952     iterations=     5 aa     -2.64267        0.704755        0.204541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70227771     iterations=     9 aa     0.687007E-01    0.608879        -1.31063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55056202     iterations=     6 aa     0.258738        -2.60844        -1.69618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19238750     iterations=     8 aa     0.717236        -2.32378         1.02724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19238750     iterations=    13 aa     -2.26330       -0.463785       -0.734237    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.30680482     iterations=     9 aa     0.719154         2.18179        0.568574    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90250952     iterations=     8 aa     -2.27389         1.48562        0.207274E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82641092     iterations=     9 aa    -0.397067        -1.42080       -0.908100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15677366     iterations=    21 aa    -0.862584        0.532683        0.303322    
guidesymopt> BEST orientation guidesym value     -20.30680482     for aa      1.289586520         1.839438713        0.2594455725     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9082388     RMS=    0.6295459895E-02
guidesymcheck> mean and sd:         0.4784340400        0.3230666269 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4969959259        0.3625019893 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56536 E=    -119.198500957835     steps=   87 RMS= 0.73602E-02 Markov E=    -120.908238795438     t=     3416.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56537 E=    -119.433566012801     steps=  112 RMS= 0.78107E-02 Markov E=    -120.908238795438     t=     3416.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56538 E=    -120.364737229599     steps=   98 RMS= 0.77343E-02 Markov E=    -120.908238795438     t=     3416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56539 E=    -120.075192828022     steps=   85 RMS= 0.58128E-02 Markov E=    -120.908238795438     t=     3416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56540 E=    -120.810445053798     steps=   68 RMS= 0.69037E-02 Markov E=    -120.908238795438     t=     3416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56541 E=    -120.572836059659     steps=   70 RMS= 0.57728E-02 Markov E=    -120.908238795438     t=     3416.3
guidesymopt> initial guidesym value for identity orientation=    -19.71169051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82762169    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49223623     iterations=    15 aa     0.126739         2.36514        0.839103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61482155     iterations=     6 aa     0.692518         1.19623       -0.780315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95849955     iterations=     8 aa     -1.09333         1.91723        0.996826E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79448088     iterations=     9 aa     -1.45939        0.790737       -0.591764    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49223623     iterations=    14 aa    -0.248722E-01    -1.02463         1.52658    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49223623     iterations=    11 aa     -1.03646        0.447808        -2.06150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80697343     iterations=     7 aa      1.35712       -0.297347        0.875203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82762169     iterations=    13 aa    -0.227959        0.708479E-01     3.01998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39496817     iterations=    19 aa    -0.183124        -2.29817        0.670158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78040099     iterations=    12 aa     0.609322        -2.99296       -0.124664    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49223623     iterations=    14 aa    -0.277319       -0.924690         1.03836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38327167     iterations=    13 aa     0.947754        0.397467         2.23708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38327167     iterations=    17 aa     0.913307        0.628199E-01     1.63611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72371992     iterations=    13 aa     -1.95836        0.495678        -1.77113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26396067     iterations=    12 aa     -1.22672        -2.10931        -1.31303    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49223623     iterations=    16 aa     -1.00227        0.732371        -2.44914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39496817     iterations=    13 aa      2.84232        -1.19025         1.46313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62332941     iterations=     9 aa      2.26961       -0.261503       -0.167562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82762169     iterations=     9 aa     0.235588       -0.478514E-01    -3.04306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95849955     iterations=    16 aa     -1.55033         1.60455        0.375585    
guidesymopt> BEST orientation guidesym value     -20.49223623     for aa    -0.2487215567E-01    -1.024633368         1.526582468     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5728361     RMS=    0.5772769769E-02
guidesymcheck> mean and sd:         0.4657975637        0.3388207634 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4494818746        0.2932503926 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56542 E=    -119.916463520151     steps=   67 RMS= 0.74699E-02 Markov E=    -120.572836059659     t=     3416.4
guidesymopt> initial guidesym value for identity orientation=    -19.88900698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32804688    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92197634     iterations=     8 aa    -0.882751       -0.611236       -0.869861    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32804688     iterations=    24 aa    -0.261268        0.839638         1.76730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93486401     iterations=    13 aa      1.06884        0.193467E-01     1.22575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01521797     iterations=    18 aa    -0.594572        0.694751       -0.876530E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75001909     iterations=    10 aa     -1.38470         1.32245       -0.870181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47497345     iterations=    12 aa     0.560417        0.794295        0.288226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32804688     iterations=    20 aa    -0.280710        0.839583         1.80636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92197634     iterations=    15 aa     0.129578         2.14317        0.504383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03507947     iterations=    18 aa      1.84010        -1.12315        0.434788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80593175     iterations=    10 aa     -1.92165        -1.07233         1.18217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92197634     iterations=    13 aa      1.28105         1.67900       -0.199494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08150044     iterations=     9 aa    -0.983049       -0.332178E-01    -1.33267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03507947     iterations=    27 aa     0.454151E-01     1.09594        -1.25851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32804688     iterations=    22 aa     0.950548       -0.428518        -2.54712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01521797     iterations=    17 aa      2.10546       -0.847190        0.468556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32804688     iterations=    11 aa     -2.33461       -0.776246       -0.569418    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97914128     iterations=     8 aa    -0.624721E-01    0.457355E-01    0.866529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69384515     iterations=     8 aa    -0.144456       -0.456711        -1.23597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70538236     iterations=    13 aa     -1.84805       -0.559280        -1.85612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03507947     iterations=    15 aa     0.537828         1.11216        -1.97794    
guidesymopt> BEST orientation guidesym value     -20.47497345     for aa     0.5604167046        0.7942947469        0.2882261177     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9164635     RMS=    0.7469904840E-02
guidesymcheck> mean and sd:         0.4681159378        0.3440240374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7960574775        1.7960574775       -3.1283988387
guidesymcheck> mean and sd:         0.4665096118        0.3358009311 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7939138788        3.2447642068       -3.6510782595
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56543 E=    -119.704903712509     steps=   76 RMS= 0.65373E-02 Markov E=    -119.916463520151     t=     3416.4
guidesymopt> initial guidesym value for identity orientation=    -20.11114247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16757487    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20416757     iterations=    10 aa     0.177368        0.221256       -0.105371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14754931     iterations=    13 aa     -1.58634        -2.18903        -1.46917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20416757     iterations=    14 aa     -1.05513        -2.66361        0.993620E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04962494     iterations=    17 aa     0.396809        -1.52011        0.405080    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28720028     iterations=    15 aa     -1.75732         1.18137        0.164167E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78991833     iterations=     7 aa      1.99337         2.04706       -0.603880    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.28720028     iterations=    10 aa     -2.19564       -0.779690         1.06288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99330616     iterations=    11 aa      1.96832       -0.783567       -0.621032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99846611     iterations=    19 aa     -1.44334         1.99809         1.82598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16757487     iterations=    17 aa     0.625514       -0.972957         2.47227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16757487     iterations=    21 aa    -0.164227       -0.889397         1.10383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04962494     iterations=    34 aa      1.66382       -0.815011         1.68863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11391386     iterations=    14 aa    -0.941944       -0.641310         1.93382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78991833     iterations=    13 aa     -2.26864         1.54205        0.407614    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11391386     iterations=    15 aa    -0.388878        0.955752        -1.32356    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75655894     iterations=    12 aa     0.991339        -2.29343         1.21696    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75655894     iterations=    11 aa     -2.34406        0.182550       -0.958415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16757487     iterations=     8 aa      2.20261        -1.68167        -1.25417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92794616     iterations=    16 aa     0.378177E-01   -0.160391       -0.502957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27773657     iterations=    10 aa     -1.43153         1.85103       -0.191339    
guidesymopt> BEST orientation guidesym value     -20.75655894     for aa     -2.344059660        0.1825495740       -0.9584146061     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7049037     RMS=    0.6537284208E-02
guidesymcheck> mean and sd:         0.4250454941        0.2773521912 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210997678        0.2653852321 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56544 E=    -119.813048892779     steps=   62 RMS= 0.72585E-02 Markov E=    -119.704903712509     t=     3416.5
guidesymopt> initial guidesym value for identity orientation=    -19.65130052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36148337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01059992     iterations=    19 aa     -2.08330         1.53286         1.46406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01059992     iterations=    18 aa     -1.54027         1.86815         1.27118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83768302     iterations=    11 aa     -1.16849       -0.226303        -1.03268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94984967     iterations=    10 aa    -0.798812        0.213460        0.407786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97698575     iterations=     7 aa    -0.839962        0.556459       -0.427129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13433457     iterations=    13 aa    -0.540859E-02    -1.14455        -1.78375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71877090     iterations=    11 aa     0.595043E-01     1.56787       -0.814869E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01059992     iterations=    13 aa     -2.72787        0.874358         1.62610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70430738     iterations=    11 aa    -0.324573         2.95011       -0.987321E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36148337     iterations=    16 aa     -2.20552       -0.538761       -0.633749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94868410     iterations=    18 aa    -0.482745        0.918399       -0.339496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74821597     iterations=    15 aa      2.92779        -1.04136        0.156299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13433457     iterations=     8 aa      1.06006        0.412637         1.74966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68920312     iterations=     5 aa      1.21899         1.64740        -1.18259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13433457     iterations=     6 aa      1.03116       -0.271541E-01     1.03620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13433457     iterations=    15 aa     -2.26142       -0.269821        0.793857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83768302     iterations=    13 aa     -1.23894        0.963168        -2.45251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76838564     iterations=    13 aa     0.415908        -1.45195         2.82773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00464961     iterations=    15 aa     -1.32344       -0.321928        -1.48219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99333351     iterations=    11 aa    -0.976332        0.309106        0.569386    
guidesymopt> BEST orientation guidesym value     -20.36148337     for aa     -2.327966543         1.079646668        -1.247415072     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8130489     RMS=    0.7258478568E-02
guidesymcheck> mean and sd:         0.4634363453        0.2939316265 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758627301        0.3338374375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7436110013        2.3666901187       -2.8044889948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56545 E=    -119.252088012896     steps=  166 RMS= 0.74823E-02 Markov E=    -119.813048892779     t=     3416.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56546 E=    -119.295684019150     steps=   94 RMS= 0.70308E-02 Markov E=    -119.813048892779     t=     3416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56547 E=    -119.982452429002     steps=  151 RMS= 0.78410E-02 Markov E=    -119.813048892779     t=     3416.8
guidesymopt> initial guidesym value for identity orientation=    -19.70688458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35402311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29259565     iterations=    14 aa    -0.485490         1.54118        0.372261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72147526     iterations=    11 aa    -0.260342         1.21065         2.70900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15181643     iterations=    11 aa     -2.07566         1.21190        -1.52709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88310358     iterations=     9 aa     -1.78220       -0.994634        -1.11197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87709916     iterations=     6 aa     0.241957       -0.206255E-01    -2.97271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21753363     iterations=    10 aa    -0.280138         2.39667       -0.908928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73066295     iterations=    13 aa     0.313494       -0.507107         2.48655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97518504     iterations=    17 aa     0.336141        -2.75953        0.496718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99148614     iterations=     9 aa    -0.689408        -1.14378         2.29914    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35402311     iterations=    13 aa     0.155199        0.958602         1.11795    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21753363     iterations=    12 aa    -0.175654        -1.11435        -2.11928    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35402311     iterations=    11 aa    -0.342516        -2.28512        0.658205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.51238418     iterations=     7 aa     -1.34843       -0.194909       -0.403661    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.35402311     iterations=    14 aa     -2.25629       -0.475757       -0.640890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21753363     iterations=    15 aa    -0.929401         2.11706       -0.623367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15181643     iterations=     9 aa      1.24041        0.131426        -1.17137    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.35402311     iterations=    13 aa     0.625845        0.669579        0.237372E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.35402311     iterations=    25 aa    -0.298508E-01     1.01317         1.46528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89241652     iterations=    11 aa      1.27735       -0.501954         1.00135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14034601     iterations=    12 aa     0.513983        -2.20165       -0.361039    
guidesymopt> BEST orientation guidesym value     -20.35402311     for aa    -0.2985084848E-01     1.013168763         1.465283944     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9824524     RMS=    0.7840995641E-02
guidesymcheck> mean and sd:         0.4690084791        0.3056879213 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5025145337        0.3562151701 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6013688976        2.4013647388       -3.8715727569
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56548 E=    -119.927427243361     steps=  153 RMS= 0.70041E-02 Markov E=    -119.982452429002     t=     3416.9
guidesymopt> initial guidesym value for identity orientation=    -20.13107434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15309884    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42342021     iterations=    13 aa     -2.84837         1.32929         1.31175    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57414435     iterations=    11 aa     0.749119        0.648863       -0.165650    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58790918     iterations=    21 aa     -1.17329         1.88352       -0.333884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82108283     iterations=    10 aa      1.13914       -0.247850        -2.63168    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58790918     iterations=    11 aa      1.49735         2.24833        -1.36580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22363885     iterations=     8 aa    -0.127615         2.63078         1.13054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50638931     iterations=    13 aa     0.766442         1.04373        -1.99046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39136985     iterations=    22 aa      2.21530        0.109538        0.981774    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58790918     iterations=    21 aa      3.24999        0.877690        -1.42284    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58790918     iterations=    21 aa     0.609574       -0.723895       -0.290140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40336372     iterations=     8 aa     0.307019         1.07554        -2.18759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42342021     iterations=    14 aa     0.537095         2.31237        0.539666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21181025     iterations=    12 aa     0.889252         2.00491        -1.37958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42342021     iterations=    12 aa      2.28616        0.631747       -0.531240    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58790918     iterations=    13 aa      1.05860        0.501110         2.10320    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57414435     iterations=     8 aa     -1.90288        -1.04792       -0.347319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19001097     iterations=     7 aa    -0.138844        0.138371E-01    0.383842    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58790918     iterations=     8 aa     -2.34492       -0.446924        0.954829    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58790918     iterations=    20 aa     0.812425       -0.486991        0.321773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42342021     iterations=     9 aa     -2.97647         1.16969         1.30338    
guidesymopt> BEST orientation guidesym value     -20.58790918     for aa      3.249993388        0.8776898425        -1.422843999     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -119.9274272     RMS=    0.7004127500E-02
guidesymcheck> mean and sd:         0.4494974274        0.3702930928 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      52        1.5712323458        1.5712323458       -3.2234403053
      34        1.7080694705        1.7080694705       -3.7197680496
       2        1.9122425552        1.9122425552       -3.1052960699
guidesymcheck> suggest replacing atom        2 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56549 E=     -119.8973555352 steps=   80 RMS= 0.71342E-02                               t=     3417.0
guidesymcheck> suggest replacing atom       52 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56550 E=     -119.3732212594 steps=   69 RMS= 0.74373E-02                               t=     3417.0
guidesymcheck> mean and sd:         0.4207397507        0.3202814204 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4689861114        2.4054038651       -3.3492954356
      20        1.9472444898        1.9531541548       -3.3414918148
guidesymcheck> suggest replacing atom       20 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56551 E=     -119.0004190814 steps=   97 RMS= 0.73928E-02                               t=     3417.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56552 E=     -118.5805938240 steps=   64 RMS= 0.61611E-02                               t=     3417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56553 E=    -118.012477135535     steps=  103 RMS= 0.56933E-02 Markov E=    -119.927427243361     t=     3417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56554 E=    -120.693201627176     steps=  148 RMS= 0.78533E-02 Markov E=    -119.927427243361     t=     3417.3
guidesymopt> initial guidesym value for identity orientation=    -19.90354724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11409770    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07916187     iterations=     9 aa     -1.11608        0.383583        -2.36944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67480469     iterations=     8 aa    -0.965017E-01     1.78456        -2.00003    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16262947     iterations=    21 aa     0.456082        -2.31505        0.983874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11409770     iterations=    18 aa      3.10293        -1.14472        0.132590E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98256409     iterations=    12 aa      1.32052         1.67517        0.382968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95277212     iterations=     7 aa      1.37958        0.567231        0.571968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59257415     iterations=    11 aa     -1.93249         1.15569       -0.436973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75000620     iterations=    10 aa     -2.13479       -0.276750       -0.142243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00581293     iterations=    17 aa      1.81005       -0.911767        0.812196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11409770     iterations=    14 aa    -0.392900        -3.13629        0.258638    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.16262947     iterations=     9 aa     0.827522        -2.28752         1.12322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11409770     iterations=     9 aa     -2.95354       -0.472635        0.111320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80983522     iterations=     9 aa      2.14273       -0.558147         1.38938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.48074859     iterations=     9 aa     0.108372       -0.986067        -2.55375    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.32042677     iterations=    22 aa      1.47740         2.62073         1.56424    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.42700668     iterations=     8 aa     -2.31240        0.216871E-01    0.748794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92912257     iterations=     8 aa     0.478507        -2.57785         1.08886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97821893     iterations=    18 aa     0.809165        -1.45492        -2.68382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07124498     iterations=    15 aa     0.883263E-01     1.83038        0.420238E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75880920     iterations=    11 aa     0.323790        -1.91226        0.638063    
guidesymopt> BEST orientation guidesym value     -20.42700668     for aa     -2.312399765        0.2168711021E-01    0.7487935796     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6932016     RMS=    0.7853258271E-02
guidesymcheck> mean and sd:         0.4694227953        0.3383379150 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4629584130        0.3886050326 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.7483655293        2.0503043940       -3.7867067864
      20        1.7829743084        2.1624058666       -3.1579227567
guidesymcheck> suggest replacing atom       20 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56555 E=     -120.4731908510 steps=   53 RMS= 0.74980E-02                               t=     3417.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56556 E=     -119.9422458717 steps=  129 RMS= 0.56657E-02                               t=     3417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56557 E=    -119.217694355382     steps=  158 RMS= 0.70491E-02 Markov E=    -120.693201627176     t=     3417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56558 E=    -119.310573667477     steps=   91 RMS= 0.79919E-02 Markov E=    -120.693201627176     t=     3417.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56559 E=    -120.057172439030     steps=   96 RMS= 0.73418E-02 Markov E=    -120.693201627176     t=     3417.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56560 E=    -120.611099117696     steps=   84 RMS= 0.56665E-02 Markov E=    -120.693201627176     t=     3417.6
guidesymopt> initial guidesym value for identity orientation=    -20.06324035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21325900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16230782     iterations=     9 aa      2.47739       -0.134240        -1.00055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07214249     iterations=     8 aa     -1.20781        -1.70247        0.594062    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61078734     iterations=     8 aa    -0.499576        -1.12775        -2.29841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05375159     iterations=    11 aa    -0.855669         1.35241        -2.79857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24022209     iterations=    10 aa      1.00954        0.247182        -1.16373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42799810     iterations=    20 aa    -0.199355        -2.42472        -1.02567    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61078734     iterations=     9 aa      1.06884        0.428025         2.00012    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61078734     iterations=    15 aa    -0.416902        -1.12662        -2.19070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21325900     iterations=     8 aa     0.105765        0.762393E-01     2.12533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07214249     iterations=    10 aa    -0.399025        -2.19948         1.09606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86397242     iterations=     9 aa     0.385370        -1.36093        -1.34300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02500977     iterations=     7 aa      2.72620       -0.413195        -1.24340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18099784     iterations=    10 aa      1.05498         2.79832       -0.288917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05375159     iterations=    13 aa      1.64374         1.31422        0.756489E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21325900     iterations=     9 aa     0.335364E-01   -0.116545        -1.70083    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61078734     iterations=     8 aa    -0.560112         2.20755       -0.663811    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.61078734     iterations=    11 aa      2.23219         1.88965        -1.48216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42799810     iterations=    27 aa      2.20055         1.26337         1.18749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07214249     iterations=     8 aa    -0.267656         1.41272         2.23004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05375159     iterations=    11 aa     -1.02043       -0.277148       -0.628285    
guidesymopt> BEST orientation guidesym value     -20.61078734     for aa    -0.5601123767         2.207547557       -0.6638110939     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6110991     RMS=    0.5666482479E-02
guidesymcheck> mean and sd:         0.4455238779        0.3223121544 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4633132671        0.4163794141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0742518426        2.4424794978       -2.9791549537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56561 E=    -120.064306660211     steps=   53 RMS= 0.70052E-02 Markov E=    -120.611099117696     t=     3417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56562 E=    -120.196420075287     steps=  112 RMS= 0.66871E-02 Markov E=    -120.611099117696     t=     3417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56563 E=    -120.087334371367     steps=   89 RMS= 0.74391E-02 Markov E=    -120.611099117696     t=     3417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56564 E=    -120.561931572985     steps=   72 RMS= 0.75352E-02 Markov E=    -120.611099117696     t=     3417.9
guidesymopt> initial guidesym value for identity orientation=    -20.32619477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32697987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54167964     iterations=     8 aa    -0.616768        0.727026       -0.431748    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54167964     iterations=     9 aa    -0.934315       -0.928413         2.54526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07578573     iterations=     9 aa    -0.644051        0.663807         2.70055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00125777     iterations=    10 aa    -0.800942        -1.08899       -0.943171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27005171     iterations=    11 aa     0.322204         1.15432         1.44792    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54167964     iterations=    16 aa      2.16696       -0.531440        0.436986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28396622     iterations=     8 aa      1.72575         1.24276       -0.498817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38953750     iterations=    17 aa     -2.36141        0.528244E-01   -0.956016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98579557     iterations=    13 aa     -1.91886        0.191913E-01    0.671051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98000254     iterations=    11 aa    -0.617697        0.304282        -2.36424    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07578573     iterations=    13 aa     -2.40435       -0.862311       -0.472126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26818097     iterations=    15 aa     -2.25652         1.82287        0.159097    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54167964     iterations=    16 aa     -1.83379        -2.18314        -1.45467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26818097     iterations=     6 aa    -0.934508         2.72723       -0.486167E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98528762     iterations=    12 aa     -1.32346       -0.634130       -0.335200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98528762     iterations=    12 aa     -1.43934         1.27203        -2.10845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38953750     iterations=     8 aa     -2.37015        0.112578       -0.979735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27005171     iterations=     8 aa     0.679042        -2.42734         1.47914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32697987     iterations=     9 aa     0.740598E-02    0.909139E-03   -0.198030E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72022736     iterations=    17 aa     0.468215         2.38308        -1.05668    
guidesymopt> BEST orientation guidesym value     -20.72022736     for aa     0.4682153504         2.383080217        -1.056680115     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5619316     RMS=    0.7535204577E-02
guidesymcheck> mean and sd:         0.4340553139        0.3435338651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4923175275        1.4923175275       -3.4344040566
guidesymcheck> mean and sd:         0.4429148335        0.3967350475 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0358894638        3.2208534452       -3.4086299282
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56565 E=    -120.582221711868     steps=  125 RMS= 0.68387E-02 Markov E=    -120.561931572985     t=     3418.0
guidesymopt> initial guidesym value for identity orientation=    -20.20294777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31125910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93672898     iterations=     8 aa     0.758450         1.53398        0.673609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28387184     iterations=    19 aa      2.15497        0.124769       -0.638491    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45915052     iterations=    10 aa    -0.174692         1.19944        -1.27118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80761966     iterations=     5 aa    -0.598875       -0.394045        -2.58732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44330981     iterations=    13 aa      2.15388       -0.453669        0.497344    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71804990     iterations=    12 aa     0.651563       -0.701140       -0.665178E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31125910     iterations=     7 aa     0.135182        0.241668E-01     1.93555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28387184     iterations=    13 aa     -1.12291        0.543919        -1.86417    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28155835     iterations=     5 aa      2.16202        0.774706       -0.599853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04669177     iterations=     6 aa     -2.41628        0.391622         1.85771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31125910     iterations=    12 aa     -2.91132        0.868138        0.855487E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28387184     iterations=    13 aa      2.19432       -0.484011       -0.943308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44330981     iterations=     9 aa    -0.862351        0.479072        0.249437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04669177     iterations=     7 aa    -0.256827E-01     1.84465        0.164877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31771646     iterations=    10 aa    -0.706121         1.03138         2.35576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19297805     iterations=    12 aa     -1.57065       -0.551313        0.493095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44330981     iterations=    10 aa    -0.302590         1.00337        -1.16025    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28155835     iterations=     8 aa    -0.833072       -0.437676       -0.777861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04669177     iterations=    10 aa     0.663274        -1.20211         1.03190    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71804990     iterations=    16 aa      1.00615       -0.159061         1.15575    
guidesymopt> BEST orientation guidesym value     -20.71804990     for aa      1.006147356       -0.1590610901         1.155746450     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5822217     RMS=    0.6838671387E-02
guidesymcheck> mean and sd:         0.4360463392        0.3867820781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.2629249672        2.2629249672       -3.4465860083
guidesymcheck> mean and sd:         0.4207661734        0.3229945670 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5261974836        3.7891224508       -3.4465860083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56566 E=    -120.345318437331     steps=   72 RMS= 0.73952E-02 Markov E=    -120.582221711868     t=     3418.0
guidesymopt> initial guidesym value for identity orientation=    -20.06826588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40221489    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40221489     iterations=     7 aa     0.150453E-01   -0.168473        -1.09795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02930416     iterations=     9 aa    -0.311077        -1.51985       -0.773805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39070697     iterations=    16 aa    -0.858596       -0.368284       -0.935232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11609987     iterations=     6 aa     0.845555       -0.238919        -2.22770    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13764417     iterations=     8 aa    -0.129168        -1.54272        -1.86133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31392735     iterations=    11 aa     -1.25388         1.23174        -1.15436    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40221489     iterations=    12 aa      2.23401        -2.43067       -0.276032E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13662228     iterations=    16 aa      1.31654         1.41224       -0.880741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93797223     iterations=     7 aa     0.180511         1.30420       -0.661623    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.40221489     iterations=     8 aa     -2.98160       -0.735478        0.228085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02930416     iterations=    17 aa     0.271681         1.66210       -0.674998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39070697     iterations=    14 aa      1.94514         1.17705       -0.389747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11609987     iterations=     8 aa    -0.254709        0.779964         1.88670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98249360     iterations=     8 aa    -0.330634         2.77456        0.647365    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.83886187     iterations=    18 aa     0.948901         2.27496        -1.20376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39070697     iterations=    20 aa    -0.192395       -0.907062        0.843845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44445142     iterations=     8 aa    -0.743000        0.694187        0.239492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13662228     iterations=    10 aa     -1.23775       -0.792417        -1.49192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85366632     iterations=    11 aa    -0.364953       -0.497185        -1.90448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11922329     iterations=    10 aa      1.44353         1.79095       -0.348624    
guidesymopt> BEST orientation guidesym value     -20.83886187     for aa     0.9489009098         2.274957546        -1.203761044     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3453184     RMS=    0.7395170267E-02
guidesymcheck> mean and sd:         0.4055089078        0.2836441282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4017661705        0.2866313248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56567 E=    -120.587027298569     steps=   96 RMS= 0.77843E-02 Markov E=    -120.345318437331     t=     3418.1
guidesymopt> initial guidesym value for identity orientation=    -19.87578227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32013825    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32013825     iterations=    13 aa     0.353180        -1.13632         2.07146    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59243238     iterations=     7 aa    -0.265064        -1.14376        -1.85458    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59243238     iterations=     8 aa    -0.829133E-01     2.28246       -0.853490    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32013825     iterations=    28 aa     -3.26641        0.817029         1.45584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07183824     iterations=     6 aa     -2.33044        0.600175         1.87389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10903825     iterations=     8 aa      1.47650       -0.449486       -0.413793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87362205     iterations=     8 aa     0.148664E-01    0.138598        -2.35628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14019922     iterations=    14 aa      2.07315        0.264738        -1.11159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14019922     iterations=    25 aa      1.09407        -1.18872         2.22841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36625986     iterations=    14 aa     0.963032         2.88396         1.51954    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59243238     iterations=     8 aa     -2.28019        0.456417E-01    0.843987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17506792     iterations=    11 aa     0.597756        0.422318       -0.445200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87163617     iterations=     7 aa    -0.169211E-01    -1.48884       -0.145597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87163617     iterations=    11 aa      1.92281       -0.257060         2.06212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94823142     iterations=     9 aa    -0.221410        -1.54794         1.07850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10903825     iterations=    12 aa     0.238629         2.08598         2.18245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36625986     iterations=     8 aa      2.27975        0.558224        0.912839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80271970     iterations=     8 aa     0.874830       -0.632808        -1.57590    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93513302     iterations=    14 aa     0.683512        -2.35292        -1.06685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36625986     iterations=    12 aa      1.16717        -1.88932       -0.464032    
guidesymopt> BEST orientation guidesym value     -20.59243238     for aa    -0.2650641152        -1.143757431        -1.854583396     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5870273     RMS=    0.7784341593E-02
guidesymcheck> mean and sd:         0.5007493778        0.4915298688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.8385064627        2.8385064627       -3.4182112364
guidesymcheck> mean and sd:         0.5094473496        0.5341271782 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        3.4400720297        6.2785784923       -3.4182112364
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56568 E=    -119.055643974629     steps=  101 RMS= 0.48762E-02 Markov E=    -120.587027298569     t=     3418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56569 E=    -120.378979600424     steps=   72 RMS= 0.75074E-02 Markov E=    -120.587027298569     t=     3418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56570 E=    -120.435721038789     steps=   72 RMS= 0.75114E-02 Markov E=    -120.587027298569     t=     3418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56571 E=    -120.586831858038     steps=   56 RMS= 0.78589E-02 Markov E=    -120.587027298569     t=     3418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56572 E=    -120.043643019390     steps=  185 RMS= 0.65442E-02 Markov E=    -120.586831858038     t=     3418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56573 E=    -120.586506131627     steps=   55 RMS= 0.79827E-02 Markov E=    -120.586831858038     t=     3418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56574 E=    -119.731207523313     steps=   88 RMS= 0.54885E-02 Markov E=    -120.586506131627     t=     3418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56575 E=    -119.276053053746     steps=  113 RMS= 0.58022E-02 Markov E=    -120.586506131627     t=     3418.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56576 E=    -120.570328035165     steps=   89 RMS= 0.70541E-02 Markov E=    -120.586506131627     t=     3418.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56577 E=    -120.641131156718     steps=   69 RMS= 0.76615E-02 Markov E=    -120.586506131627     t=     3418.7
guidesymopt> initial guidesym value for identity orientation=    -19.83370270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51158365    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08203768     iterations=     8 aa    -0.531944        0.619566        -3.09632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30082900     iterations=    10 aa     -1.02626        0.592198        -1.79272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08203768     iterations=    13 aa      2.69755       -0.759843       -0.627688    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70982226     iterations=    12 aa     -1.60650         1.44771        0.334251E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36376732     iterations=    11 aa     -1.10548        0.462152        -2.09368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94253899     iterations=    12 aa    -0.505668        0.428831         2.97799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99173579     iterations=    13 aa      1.02063        0.766220E-01   -0.556615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27618081     iterations=    15 aa      2.03765        -2.65023       -0.310044E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36376732     iterations=     8 aa      1.98679        -1.89091        -1.43507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51158365     iterations=    23 aa    -0.116987E-02     1.04715        -1.49591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36376732     iterations=     8 aa    -0.812644         2.34977         1.18527    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70982226     iterations=     9 aa      1.97292         1.97464        -1.48708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01683373     iterations=    12 aa     -2.08395        0.286239         1.93911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51158365     iterations=    14 aa    -0.611195        0.719298       -0.206202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51158365     iterations=    20 aa    -0.529925        0.787841       -0.413581    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70982226     iterations=    10 aa     -2.12431        -1.56311         1.38422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51158365     iterations=    12 aa     0.643911         1.09501        -2.43240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08778269     iterations=    13 aa     0.669186        0.302580        -1.85038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07976696     iterations=     9 aa      1.16133         1.23327         1.27202    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51158365     iterations=    14 aa      2.16810         1.51587         1.31886    
guidesymopt> BEST orientation guidesym value     -20.70982226     for aa      1.972922008         1.974636707        -1.487079641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6411312     RMS=    0.7661491574E-02
guidesymcheck> mean and sd:         0.4769600691        0.5197295320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        3.1531043589        3.1531043589       -3.3881918503
guidesymcheck> mean and sd:         0.5074204203        0.5574159705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        3.4043816413        6.5574860003       -3.3881918503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56578 E=    -120.134867739894     steps=  110 RMS= 0.64018E-02 Markov E=    -120.641131156718     t=     3418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56579 E=    -120.525295445660     steps=  116 RMS= 0.54938E-02 Markov E=    -120.641131156718     t=     3418.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56580 E=    -120.518191059844     steps=  187 RMS= 0.79272E-02 Markov E=    -120.641131156718     t=     3418.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56581 E=    -120.261340424554     steps=   90 RMS= 0.71312E-02 Markov E=    -120.641131156718     t=     3419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56582 E=    -120.641328865353     steps=   63 RMS= 0.63921E-02 Markov E=    -120.641131156718     t=     3419.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56583 E=    -120.333765414903     steps=  233 RMS= 0.77849E-02 Markov E=    -120.641328865353     t=     3419.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56584 E=    -119.382184630800     steps=   71 RMS= 0.76256E-02 Markov E=    -120.641328865353     t=     3419.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56585 E=    -120.304197100238     steps=  113 RMS= 0.74382E-02 Markov E=    -120.641328865353     t=     3419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56586 E=    -120.640513137020     steps=   72 RMS= 0.76124E-02 Markov E=    -120.641328865353     t=     3419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56587 E=    -119.276765024716     steps=  163 RMS= 0.79861E-02 Markov E=    -120.640513137020     t=     3419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56588 E=    -120.641038894168     steps=   58 RMS= 0.62791E-02 Markov E=    -120.640513137020     t=     3419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56589 E=    -120.640798578993     steps=   68 RMS= 0.74737E-02 Markov E=    -120.641038894168     t=     3419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56590 E=    -120.372136590983     steps=  120 RMS= 0.79851E-02 Markov E=    -120.640798578993     t=     3419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56591 E=    -119.571691834868     steps=  128 RMS= 0.73421E-02 Markov E=    -120.640798578993     t=     3419.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56592 E=    -120.639623777656     steps=   74 RMS= 0.79287E-02 Markov E=    -120.640798578993     t=     3419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56593 E=    -119.868984447843     steps=   60 RMS= 0.62424E-02 Markov E=    -120.639623777656     t=     3419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56594 E=    -118.924278454788     steps=  100 RMS= 0.77474E-02 Markov E=    -120.639623777656     t=     3419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56595 E=    -120.948667240340     steps=  102 RMS= 0.70047E-02 Markov E=    -120.639623777656     t=     3419.8
guidesymopt> initial guidesym value for identity orientation=    -19.80636260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55898083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51554511     iterations=    19 aa     0.719463        -2.40150         1.09013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46978515     iterations=     5 aa      2.11611       -0.836400        0.344044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51554511     iterations=    15 aa      1.04328       -0.253953        -1.85426    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29403208     iterations=     9 aa      1.06266       -0.245458E-01     1.35910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46978515     iterations=    20 aa     0.527249         1.06945        -2.42997    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29403208     iterations=    16 aa     0.254167       -0.989671        -1.01285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92443566     iterations=     8 aa      1.15718        -1.06310        0.852697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85230866     iterations=    11 aa    -0.356970         1.63408        0.413128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46978515     iterations=    21 aa      2.33820        0.943054         1.06101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46978515     iterations=    18 aa    -0.956501        0.216414E-01     1.25745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25099822     iterations=     6 aa     0.175375       -0.573248E-01    0.835357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51554511     iterations=    22 aa     -1.62180        -1.53152       -0.139159E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95798336     iterations=    11 aa     -1.71902        -1.34310         1.81023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92443566     iterations=     9 aa    -0.148165        -1.53457       -0.620586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92734735     iterations=    17 aa     0.180787         1.91189        -1.95912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16405078     iterations=     8 aa     0.105034       -0.670291         1.71835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91871368     iterations=    12 aa    -0.647009         1.38003        -1.36905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06198004     iterations=     8 aa     0.536528         1.75761        0.724311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88960607     iterations=    10 aa     -2.18855        0.775341       -0.685161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06198004     iterations=    10 aa      1.80398        0.400658       -0.781875    
guidesymopt> BEST orientation guidesym value     -21.29403208     for aa     0.2541665985       -0.9896710614        -1.012849521     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9486672     RMS=    0.7004686513E-02
guidesymcheck> mean and sd:         0.4034933066        0.3992213322 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8504480224        1.8504480224       -3.6433594965
guidesymcheck> mean and sd:         0.3850089912        0.3802880371 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.5684722988        1.6064745704       -3.6702462559
      34        1.7972351430        1.9765533943       -3.2529977103
guidesymcheck> suggest replacing atom       34 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56596 E=     -120.5109938652 steps=   88 RMS= 0.64028E-02                               t=     3419.9
guidesymcheck> suggest replacing atom       52 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56597 E=     -120.1125724111 steps=   64 RMS= 0.67167E-02                               t=     3419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56598 E=    -119.420844710720     steps=  121 RMS= 0.76728E-02 Markov E=    -120.948667240340     t=     3420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56599 E=    -119.705054108183     steps=   81 RMS= 0.75649E-02 Markov E=    -120.948667240340     t=     3420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56600 E=    -119.346961474092     steps=   69 RMS= 0.51726E-02 Markov E=    -120.948667240340     t=     3420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56601 E=    -120.497868921734     steps=  102 RMS= 0.59673E-02 Markov E=    -120.948667240340     t=     3420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56602 E=    -119.031705834909     steps=  158 RMS= 0.44446E-02 Markov E=    -120.948667240340     t=     3420.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56603 E=    -120.738185241003     steps=   79 RMS= 0.56584E-02 Markov E=    -120.948667240340     t=     3420.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56604 E=    -120.883874686974     steps=   95 RMS= 0.63807E-02 Markov E=    -120.948667240340     t=     3420.3
guidesymopt> initial guidesym value for identity orientation=    -19.94387069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74341245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40324258     iterations=    15 aa    -0.359841         1.02369         2.07955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24229002     iterations=    10 aa    -0.781859        0.213481        -2.11324    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74341245     iterations=     8 aa      1.10916        -2.02877       -0.312003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24229002     iterations=    12 aa      2.52951        0.446393       -0.541970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53632753     iterations=    13 aa     -1.04169       -0.173640        -1.34200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15851630     iterations=     9 aa     0.148565       -0.539800E-02    -1.27326    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75776921     iterations=    13 aa      2.13654         1.89476        -1.48887    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75776921     iterations=    12 aa     0.197593        -1.00442        -1.13100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07324999     iterations=     9 aa      2.70969        0.348085        0.576175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53632753     iterations=    18 aa     0.394761        -1.07712         1.85884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24229002     iterations=     7 aa     0.125195E-01   -0.724065         1.44068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15851630     iterations=    13 aa    -0.176482E-01    0.168582         2.14333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03073080     iterations=    17 aa     -1.67842        -1.85502       -0.415091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94018478     iterations=     9 aa     0.764633        -1.87945        -1.33106    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35625327     iterations=    25 aa     -1.01693       -0.572147         1.75499    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75776921     iterations=    16 aa     -2.20885        -1.35058         1.30857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89663548     iterations=    12 aa      1.64625        0.761627       -0.495114    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75776921     iterations=     8 aa    -0.416693         2.22842       -0.694878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53632753     iterations=    13 aa    -0.595466       -0.765626        0.201233E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03073080     iterations=    11 aa     -2.33766        -1.14943       -0.706473    
guidesymopt> BEST orientation guidesym value     -20.75776921     for aa     -2.208853569        -1.350576451         1.308565518     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8838747     RMS=    0.6380747905E-02
guidesymcheck> mean and sd:         0.4280332737        0.3465895340 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.4809749771        1.4809749771       -3.5646220486
      17        1.4954558843        1.4954558843       -3.7713422055
guidesymcheck> suggest replacing atom       17 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56605 E=     -119.7658152385 steps=   83 RMS= 0.74408E-02                               t=     3420.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56606 E=     -120.0073271695 steps=   76 RMS= 0.78884E-02                               t=     3420.5
guidesymcheck> mean and sd:         0.4395809394        0.3515675291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4954558843        2.4966080183       -3.7585096051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56607 E=    -120.258003342685     steps=   78 RMS= 0.71671E-02 Markov E=    -120.883874686974     t=     3420.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56608 E=    -120.186607188683     steps=  168 RMS= 0.63802E-02 Markov E=    -120.883874686974     t=     3420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56609 E=    -120.999809423745     steps=   72 RMS= 0.54862E-02 Markov E=    -120.883874686974     t=     3420.6
guidesymopt> initial guidesym value for identity orientation=    -19.99657794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09882926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09882926     iterations=    17 aa      3.11410       -0.782239        0.154754    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96472311     iterations=    10 aa      1.70380        0.587837        0.733177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87156225     iterations=    17 aa      1.07187         1.20580        -1.02450    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.10987894     iterations=    12 aa      1.03882        0.611508       -0.756765    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66708759     iterations=    12 aa     0.355375       -0.939811       -0.887434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98492743     iterations=    19 aa     -2.75779       -0.364013E-01    -1.11900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17309255     iterations=    13 aa    -0.796175       -0.285228       -0.527701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.44338389     iterations=    12 aa     -1.94414        -1.13246        0.549937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38743672     iterations=     9 aa      2.18484       -0.761950        0.565352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98492743     iterations=    10 aa     -2.58256       -0.566281        -1.00321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10987894     iterations=    12 aa    -0.419462         1.27046         1.61264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96472311     iterations=     8 aa     -1.23961       -0.905222         1.31526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96472311     iterations=    20 aa     -1.30126       -0.741101         1.13550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38743672     iterations=    10 aa      2.40068         1.11807         1.22260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00678658     iterations=     8 aa    -0.282574       -0.812358E-01     1.75200    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71968913     iterations=     9 aa     -2.67208        -1.27654        0.848320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00678658     iterations=     7 aa    -0.181931E-01    0.295910        -1.80447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87156225     iterations=    11 aa      1.40813        -1.17405         1.42282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34990875     iterations=    10 aa     0.888116        0.154987        -1.15143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25068194     iterations=    18 aa     -3.16658        0.921548         1.02637    
guidesymopt> BEST orientation guidesym value     -20.66708759     for aa     0.3553750841       -0.9398108538       -0.8874342339     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9998094     RMS=    0.5486183106E-02
guidesymcheck> mean and sd:         0.4695680610        0.4120821251 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525073313        0.4301404774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.3934417698        3.6831321087       -3.6493494503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56610 E=    -120.999863118414     steps=   53 RMS= 0.51103E-02 Markov E=    -120.999809423745     t=     3420.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56611 E=    -120.531688205218     steps=   98 RMS= 0.72300E-02 Markov E=    -120.999863118414     t=     3420.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56612 E=    -120.449352528774     steps=  130 RMS= 0.62635E-02 Markov E=    -120.999863118414     t=     3420.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56613 E=    -120.371451231893     steps=  105 RMS= 0.73615E-02 Markov E=    -120.999863118414     t=     3420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56614 E=    -120.086673921921     steps=   78 RMS= 0.78360E-02 Markov E=    -120.999863118414     t=     3420.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56615 E=    -119.708400264459     steps=   93 RMS= 0.51748E-02 Markov E=    -120.999863118414     t=     3421.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56616 E=    -120.932470174500     steps=   77 RMS= 0.74193E-02 Markov E=    -120.999863118414     t=     3421.0
guidesymopt> initial guidesym value for identity orientation=    -20.11034521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30809427    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90491271     iterations=    12 aa      1.08338        0.733311         2.45120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29167483     iterations=    12 aa     -1.04924        -1.00120         2.90806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90770436     iterations=     7 aa     -1.27251         1.38308         1.34687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96622827     iterations=    11 aa    -0.565323        -1.88944         2.23422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41775082     iterations=    12 aa     -2.49418        0.271076       -0.805704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90770436     iterations=    11 aa      1.04698        -1.25316         1.39628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30809427     iterations=    10 aa     0.312968        -1.13504         2.12905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29167483     iterations=     6 aa     -1.00657        -2.29654        -1.12062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00988046     iterations=    10 aa     0.129971       -0.264061         1.91559    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86915295     iterations=    11 aa     0.417680        -2.61684       -0.563059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05749130     iterations=    19 aa     0.878797        -2.81135       -0.257233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96622827     iterations=    17 aa      1.53999        0.996564         1.10624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58953842     iterations=     9 aa      1.34608        -1.30578        0.931594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15884716     iterations=    21 aa     0.254451        -3.19550        0.254304E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02314029     iterations=    11 aa     0.370230         1.30155        -1.85734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30809427     iterations=    10 aa      1.58772         1.52495        0.107728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30809427     iterations=     9 aa      2.31274       -0.683002        -1.00354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75313815     iterations=    10 aa     -2.76072       -0.404200E-01    0.494218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96622827     iterations=    15 aa     -1.05014        -1.35313         1.73402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91578016     iterations=     9 aa    -0.597097         1.50775         1.83698    
guidesymopt> BEST orientation guidesym value     -20.90491271     for aa      1.083384767        0.7333111522         2.451196544     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9324702     RMS=    0.7419251500E-02
guidesymcheck> mean and sd:         0.4220567265        0.3919993594 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.6476069740        1.6476069740       -3.5791584620
      27        1.8017947612        1.8017947612       -3.2846991344
guidesymcheck> suggest replacing atom       27 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56617 E=     -120.7733247344 steps=   52 RMS= 0.58748E-02                               t=     3421.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56618 E=     -120.9329216042 steps=   49 RMS= 0.54248E-02                               t=     3421.1
guidesymcheck> mean and sd:         0.3933922058        0.3301204374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3924717082        1.5481663861       -3.7424515499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56619 E=    -118.767821164312     steps=   95 RMS= 0.77634E-02 Markov E=    -120.932470174500     t=     3421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56620 E=    -120.998620533405     steps=   64 RMS= 0.71863E-02 Markov E=    -120.932470174500     t=     3421.2
guidesymopt> initial guidesym value for identity orientation=    -20.07695271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37642835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41724130     iterations=    10 aa    -0.233949        0.946036         1.96479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13429183     iterations=     9 aa     -2.00311        -2.23963        0.175857E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13429183     iterations=    11 aa     0.950698E-01    0.991614E-01    0.101015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19050596     iterations=     8 aa      2.15912        0.850005        0.930306    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08635976     iterations=    12 aa     0.197835E-01    0.288095E-01     3.16715    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65531962     iterations=    17 aa     0.799284       -0.552253        0.251285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88315877     iterations=    14 aa     -1.83311        0.631834         1.67656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80270184     iterations=     8 aa    -0.804398        -1.25153       -0.656671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17310800     iterations=    14 aa      1.26624         2.13011        0.209470    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41724130     iterations=    15 aa     -1.99205        -1.22466       -0.211256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33475770     iterations=     6 aa      1.04187        0.950099        -2.72301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17310800     iterations=    13 aa    -0.600320       -0.329037       -0.557429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37642835     iterations=    17 aa     0.644937E-01    -1.07160         1.62296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08635976     iterations=    10 aa    -0.666270E-02   -0.275351E-01    -2.38707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33475770     iterations=     8 aa      1.84868        -1.20461        0.333259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32615008     iterations=    13 aa      2.10916        0.688167       -0.663163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90432314     iterations=    14 aa      1.43662        0.765435        0.900226    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41724130     iterations=    14 aa     0.269904        0.799369        0.909562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17310800     iterations=    14 aa      2.15006        -2.01700        -1.03474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13429183     iterations=     6 aa     -2.75083        -1.22494       -0.684562E-01
guidesymopt> BEST orientation guidesym value     -20.65531962     for aa     0.7992838516       -0.5522528870        0.2512851222     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9986205     RMS=    0.7186292594E-02
guidesymcheck> mean and sd:         0.5018933448        0.5878030137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        3.9532765869        3.9532765869       -3.6410148818
guidesymcheck> mean and sd:         0.4477415740        0.4301447337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.6426108569        6.5958874438       -3.6410148818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56621 E=    -120.369887556013     steps=  115 RMS= 0.41802E-02 Markov E=    -120.998620533405     t=     3421.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56622 E=    -120.378838255334     steps=   82 RMS= 0.76441E-02 Markov E=    -120.998620533405     t=     3421.3
guidesymopt> initial guidesym value for identity orientation=    -20.08576795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48612280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02637364     iterations=    15 aa    -0.470153         1.55150         1.71496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81215226     iterations=    16 aa     0.985647        -1.89743        -1.11435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06068416     iterations=     7 aa     0.103966        0.888954E-01   -0.941094E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99712098     iterations=     8 aa     -1.59897        0.909996         1.76569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10251398     iterations=    10 aa    -0.468291E-01   -0.101162E-01    -1.78896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76020320     iterations=    12 aa     0.362022E-01    -1.67917        -1.21403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87312425     iterations=    10 aa     0.114081       -0.221238       -0.448294    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48612280     iterations=     8 aa     0.147632        -1.08650         1.72372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87312425     iterations=     7 aa     0.690405         2.89942       -0.297504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08180034     iterations=     7 aa     -2.31397        0.387576        -1.23593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00383155     iterations=     8 aa    -0.973268        -1.17749       -0.856428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43277722     iterations=    10 aa      1.41723         1.59641       -0.802698E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14833218     iterations=    11 aa     0.177329       -0.201314         2.26935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19400969     iterations=    15 aa     0.939990       -0.667156        -2.55505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10251398     iterations=    17 aa    -0.651708         3.03963        0.405587E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69977065     iterations=    19 aa     0.446559       -0.896256       -0.685240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48612280     iterations=    10 aa      2.31563       -0.956059        -1.17959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99712098     iterations=     9 aa     -1.86423        0.635572         2.01283    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69977065     iterations=     7 aa    -0.189484E-01     2.32100       -0.911320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00383155     iterations=    12 aa     0.553839         1.58641       -0.264679    
guidesymopt> BEST orientation guidesym value     -20.69977065     for aa     0.4465592179       -0.8962555295       -0.6852401744     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3788383     RMS=    0.7644113086E-02
guidesymcheck> mean and sd:         0.4834245134        0.4898555225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.4267836395        2.4267836395       -3.4961588650
guidesymcheck> mean and sd:         0.4068906317        0.3382665485 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56623 E=    -119.467147101349     steps=   84 RMS= 0.64645E-02 Markov E=    -120.378838255334     t=     3421.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56624 E=    -120.620715038979     steps=   90 RMS= 0.79889E-02 Markov E=    -120.378838255334     t=     3421.5
guidesymopt> initial guidesym value for identity orientation=    -20.10660047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50250158    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11625895     iterations=     9 aa    -0.226874        -2.99415       -0.337638    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50250158     iterations=    11 aa      1.67248         1.41819       -0.973814E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76435949     iterations=    11 aa      1.09437        0.704575         2.41322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87291712     iterations=    12 aa     -1.64419        0.449052       -0.681995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23763175     iterations=    19 aa     0.372645        0.769446        0.660986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23947516     iterations=     8 aa    -0.474898        0.794400       -0.281173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88992746     iterations=    10 aa     0.470487E-01    0.807687        0.278486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96821698     iterations=    15 aa    -0.388503E-01     1.24386        0.871192    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00465897     iterations=     6 aa      1.18265        -1.16445        -1.11475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95258697     iterations=     8 aa      1.55098        0.977736        -1.23676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10950496     iterations=    20 aa     -1.71194         2.62161       -0.104605E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71850028     iterations=     8 aa    -0.467281        -2.21132         1.24474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23763175     iterations=    22 aa    -0.638697        -2.27670        0.531825    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76435949     iterations=    29 aa      1.09625        0.166573         1.68269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00465897     iterations=    10 aa    -0.592913         1.85168        -1.76681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96889734     iterations=     8 aa     -1.98529        0.346219        -1.35735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09599629     iterations=    12 aa     -2.02526        -1.07465       -0.647996E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71850028     iterations=     8 aa     -1.47033        -1.42181        0.556828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23947516     iterations=    11 aa    -0.978360        0.184518         1.28188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16876024     iterations=     7 aa    -0.722779        0.586523       -0.292283E-01
guidesymopt> BEST orientation guidesym value     -20.76435949     for aa      1.096253408        0.1665727755         1.682692603     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6207150     RMS=    0.7988935321E-02
guidesymcheck> mean and sd:         0.4649438910        0.4345075002 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.8071491389        1.8071491389       -3.6834377920
      20        2.1770463588        2.1770463588       -3.5064763895
guidesymcheck> suggest replacing atom       20 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56625 E=     -120.5629563815 steps=  106 RMS= 0.75761E-02                               t=     3421.6
guidesymcheck> suggest replacing atom       27 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56626 E=     -120.4218957540 steps=   83 RMS= 0.61268E-02                               t=     3421.6
guidesymcheck> mean and sd:         0.4060151923        0.3205893713 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56627 E=    -119.725204282946     steps=  156 RMS= 0.78363E-02 Markov E=    -120.620715038979     t=     3421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56628 E=    -120.551144395394     steps=   70 RMS= 0.63902E-02 Markov E=    -120.620715038979     t=     3421.7
guidesymopt> initial guidesym value for identity orientation=    -19.94667192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72957576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65346244     iterations=     8 aa     0.940496        0.157990        0.207938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16360464     iterations=    17 aa    -0.985382       -0.223162        -1.02591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05372524     iterations=    15 aa      2.19293        0.937679E-01    -1.79616    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72957576     iterations=    10 aa      1.77332         2.03373        -1.42202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56679008     iterations=    12 aa    -0.518781        0.964731         2.41597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08436380     iterations=    12 aa     0.940867       -0.189009        -2.73619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01358783     iterations=     5 aa     0.932464        -1.25864        -1.24269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05372524     iterations=    13 aa     -1.67663       -0.346435        -1.87296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56968188     iterations=    15 aa      1.10864         2.05253       -0.335162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08436380     iterations=    14 aa     0.525721        0.462275        -1.00543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05372524     iterations=    10 aa    -0.555734         1.71324        0.739578    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20217097     iterations=    12 aa      2.27513        0.480577        0.871722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08436380     iterations=    10 aa     0.911836       -0.101643        -2.57661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59751525     iterations=     9 aa     0.423703        0.316737E-01    0.599286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12155473     iterations=    13 aa      2.92389       -0.189053        0.182082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05416796     iterations=    16 aa    -0.106869         3.21675       -0.209297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56679008     iterations=     9 aa     0.855119        0.158725        -1.08529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59751525     iterations=     7 aa    -0.625578E-01   -0.602633        -2.83082    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72957576     iterations=     9 aa    -0.973065E-02     2.29805       -0.830885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80981940     iterations=    10 aa    -0.645542        0.719340        -2.08229    
guidesymopt> BEST orientation guidesym value     -20.72957576     for aa    -0.9730652516E-02     2.298053483       -0.8308852267     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5511444     RMS=    0.6390202154E-02
guidesymcheck> mean and sd:         0.4149751782        0.3171988946 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.4669838883        1.4669838883       -3.6602089484
      20        1.4732125724        1.4732125724       -3.2298084870
guidesymcheck> suggest replacing atom       20 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56629 E=     -119.4517690487 steps=   60 RMS= 0.73334E-02                               t=     3421.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56630 E=     -119.8729776983 steps=   63 RMS= 0.69934E-02                               t=     3421.8
guidesymcheck> mean and sd:         0.4093762307        0.2940160045 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56631 E=    -120.195882599017     steps=   71 RMS= 0.77384E-02 Markov E=    -120.551144395394     t=     3421.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56632 E=    -120.336781228600     steps=  151 RMS= 0.71230E-02 Markov E=    -120.551144395394     t=     3422.0
guidesymopt> initial guidesym value for identity orientation=    -19.99190159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04151226    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05595537     iterations=    12 aa     0.993464E-01    0.101328        0.925771    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43716724     iterations=     7 aa    -0.750808        0.663961       -0.553934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05595537     iterations=    27 aa      1.11659         3.02410       -0.171079    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55474853     iterations=     9 aa     0.286573E-01    0.884109         1.50649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07718929     iterations=    22 aa     -1.63100       -0.141930        -1.95465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04151226     iterations=    26 aa     0.109790       -0.116207         2.02095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35095994     iterations=    10 aa     -1.20812         2.26444         1.34374    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55474853     iterations=    14 aa     -1.33937        -1.93752        0.223694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99909652     iterations=    11 aa    -0.765540        -1.96355         1.34235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61773551     iterations=     7 aa     -2.21166       -0.879366        0.513731    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09602812     iterations=    10 aa      1.11796        0.659189         2.37153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75964529     iterations=    14 aa    -0.378929         1.35904        0.222424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43716724     iterations=     5 aa     0.875747        -2.11154       -0.844477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87721672     iterations=     9 aa      1.44323        0.137120        0.246149    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09602812     iterations=    13 aa      1.59556         2.12921        -1.39624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74448741     iterations=     7 aa    -0.460421         2.21419        0.507662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98944201     iterations=     7 aa      1.16051        -2.78246       -0.126924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09602812     iterations=     9 aa     0.515562       -0.837467       -0.421786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43325895     iterations=    25 aa    -0.300228         2.21509        0.944348    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09602812     iterations=    12 aa     0.519969         2.34415        -1.07147    
guidesymopt> BEST orientation guidesym value     -21.09602812     for aa      1.117959100        0.6591888191         2.371530170     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3367812     RMS=    0.7123004617E-02
guidesymcheck> mean and sd:         0.3628774359        0.2960381959 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3780270624        0.3219020316 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3801624438        1.4662851707       -3.5283291761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56633 E=    -120.147572503881     steps=   89 RMS= 0.64351E-02 Markov E=    -120.336781228600     t=     3422.0
guidesymopt> initial guidesym value for identity orientation=    -20.29067114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54746804    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78610567     iterations=    10 aa    -0.408110        0.884220       -0.681365    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37271314     iterations=    10 aa      1.15502        -1.06363        -1.06965    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02288706     iterations=    14 aa      1.01160        -1.08776         2.50033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55427020     iterations=    13 aa     0.258230        -1.41828        0.578083    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39013195     iterations=    12 aa     0.847360         2.31603        -1.19437    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39013195     iterations=    10 aa    -0.418858         2.20176       -0.671759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00457743     iterations=    17 aa     0.413466        -2.40988        0.925198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30093496     iterations=    11 aa     -1.22855        -1.28422        0.980346E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39013195     iterations=    21 aa     0.427070         2.33950        -1.04405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37271314     iterations=     8 aa     -1.10769        -1.57292         1.50160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00457743     iterations=    11 aa     0.489169        -2.40919        0.951354    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39013195     iterations=    17 aa     -2.23908        0.297582        0.735701    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20031865     iterations=    10 aa     -1.24010        -2.04289         1.73994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02288706     iterations=    16 aa     -1.27652        0.529093        -2.24718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24417411     iterations=    10 aa      1.31819        -1.57468        0.407714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55427020     iterations=     9 aa     -1.11289        -1.01748        -1.07899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00457743     iterations=    17 aa    -0.295395         1.01429         1.90611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78610567     iterations=    22 aa      2.12179         1.63622         1.36886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02288706     iterations=    10 aa     -1.27271        0.687178        -2.41233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78610567     iterations=     5 aa     -1.08148       -0.657236         2.37126    
guidesymopt> BEST orientation guidesym value     -21.39013195     for aa     -2.239079894        0.2975819373        0.7357006308     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1475725     RMS=    0.6435087335E-02
guidesymcheck> mean and sd:         0.3868531300        0.3320518822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5255424696        1.5255424696       -3.1785678625
guidesymcheck> mean and sd:         0.3741490315        0.2993445279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5385190735        3.0640615431       -3.1785678625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56634 E=    -119.362166185477     steps=   76 RMS= 0.63474E-02 Markov E=    -120.147572503881     t=     3422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56635 E=    -120.243940292071     steps=  109 RMS= 0.72536E-02 Markov E=    -120.147572503881     t=     3422.2
guidesymopt> initial guidesym value for identity orientation=    -20.59836557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63549348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.98072062     iterations=    15 aa     -1.74370        -2.34228         1.51650    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96404632     iterations=    24 aa     -1.62313         2.52482        -1.38594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63549348     iterations=     7 aa      2.66743        -1.42863       -0.161398E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81728786     iterations=    22 aa      1.80468         2.16262         1.46510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81728786     iterations=    21 aa      2.09599         1.61753         1.35527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96404632     iterations=     6 aa      1.31985        -2.31837         1.21700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32333944     iterations=    10 aa     0.829760         1.37904        -1.21572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81728786     iterations=    14 aa    -0.866162        -2.36470        -1.21705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81728786     iterations=     9 aa    -0.463864        -2.38657        -1.08564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63549348     iterations=    20 aa    -0.118764        0.355871E-02    0.738883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22647981     iterations=     4 aa     0.466394        0.338073        -1.99244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44856867     iterations=     9 aa     0.610572        -1.31432        0.478226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96404632     iterations=    11 aa     0.652894        0.589743       -0.576911E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.98072062     iterations=     8 aa     0.536668       -0.812678       -0.344001    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.98072062     iterations=    10 aa    -0.653496         2.12555       -0.532185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63549348     iterations=    19 aa    -0.115754        0.186661E-01    0.479338    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.98072062     iterations=    14 aa     -1.57458         1.49806        0.454405E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43062546     iterations=     8 aa      1.28634       -0.145918       -0.462075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56761165     iterations=    13 aa    -0.906772        -1.25048       -0.862123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96404632     iterations=    15 aa     0.541070        0.697326        0.271800    
guidesymopt> BEST orientation guidesym value     -21.98072062     for aa    -0.6534960144         2.125552065       -0.5321845749     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2439403     RMS=    0.7253642417E-02
guidesymcheck> mean and sd:         0.3104743463        0.2900808987 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3121038002        0.2831159623 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56636 E=    -120.472169669012     steps=  130 RMS= 0.40676E-02 Markov E=    -120.243940292071     t=     3422.3
guidesymopt> initial guidesym value for identity orientation=    -20.65113627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.19768936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98932031     iterations=    21 aa     0.142545        -1.13417         1.64137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85094577     iterations=    15 aa     -1.01324       -0.768550         2.51487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27490662     iterations=    21 aa     0.450964         1.70412         1.02188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31943080     iterations=    10 aa      1.40055        0.803971         1.41785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85094577     iterations=    18 aa    -0.760045        0.528589        0.247466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98932031     iterations=    10 aa     0.829975        -1.12158         2.51445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32497195     iterations=     7 aa     -1.29413         1.35797       -0.549368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93824362     iterations=    13 aa     0.913961        -1.13391         2.28892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98932031     iterations=    13 aa     -1.19490         2.23206         1.32778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67729240     iterations=    18 aa     0.101857E-01    0.790814E-01    -3.19693    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.19768936     iterations=    12 aa     -1.86124        -2.16089         1.49945    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.19768936     iterations=    13 aa     0.229614       -0.991448        -1.00111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59291455     iterations=    10 aa      1.14389         1.43789       -0.561016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85094577     iterations=    17 aa     0.354456        -2.29501       -0.723232    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36311481     iterations=    10 aa     -1.80033        -1.27717        -1.60580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25150506     iterations=     9 aa    -0.947320         2.92486       -0.894472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71263406     iterations=    11 aa     -1.35726       -0.891656        -1.43548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90970858     iterations=    13 aa      1.10156        -2.43141        0.966298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71263406     iterations=    11 aa      1.09297        -1.17206         1.35530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67729240     iterations=     9 aa      2.70737         1.51080        0.442111E-01
guidesymopt> BEST orientation guidesym value     -22.19768936     for aa     -1.861242997        -2.160886875         1.499453317     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4721697     RMS=    0.4067575021E-02
guidesymcheck> mean and sd:         0.2781339898        0.2774597572 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.1371068560        1.1371068560       -3.4923371228
       7        1.2877993766        1.2877993766       -2.5616086768
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56637 E=     -120.0275289454 steps=   96 RMS= 0.78252E-02                               t=     3422.4
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56638 E=     -119.7970683693 steps=   49 RMS= 0.64648E-02                               t=     3422.4
guidesymcheck> mean and sd:         0.2758507001        0.2658805931 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.2877993766        2.4249062326       -2.0138003416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56639 E=    -119.617883277398     steps=  118 RMS= 0.69934E-02 Markov E=    -120.472169669012     t=     3422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56640 E=    -120.514385566662     steps=   55 RMS= 0.69908E-02 Markov E=    -120.472169669012     t=     3422.5
guidesymopt> initial guidesym value for identity orientation=    -20.64818483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70043259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58073177     iterations=    11 aa      2.18903        0.340262        0.757203E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49193937     iterations=    11 aa     -2.83264        0.651039       -0.582793E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20394056     iterations=    11 aa      1.61290        -2.17696        0.381220    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95891976     iterations=    10 aa    -0.985281        0.118631         1.17557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60109313     iterations=    13 aa      1.65408       -0.513703       -0.159731    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.28044552     iterations=    11 aa     0.869951       -0.473305        0.549864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58073177     iterations=    19 aa     0.161965         2.69441         1.33536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07905212     iterations=    12 aa     -2.06655         1.80436        -1.29297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95891976     iterations=    16 aa    -0.177377        -2.38596       -0.932097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40134670     iterations=    10 aa     -1.98723        -1.65609        0.168665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73293625     iterations=     8 aa     -2.13382       -0.610221       -0.925198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95891976     iterations=    25 aa     -1.72242        -2.13886        -1.37448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07905212     iterations=    19 aa     -2.28566       -0.408023       -0.576025    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.28044552     iterations=    12 aa      1.06590       -0.518387E-01     1.36798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07905212     iterations=    24 aa     0.404724        0.812711        0.713601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40888317     iterations=     7 aa    -0.113478         2.15722        -1.47742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36945104     iterations=    10 aa     -1.10562         2.57435        0.667620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07905212     iterations=    16 aa    -0.524929         1.05372         2.39198    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70109676     iterations=     8 aa     -1.75186        0.994262         1.61011    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.28044552     iterations=     8 aa     -1.19703         1.81372       -0.217762    
guidesymopt> BEST orientation guidesym value     -22.28044552     for aa     -1.197029330         1.813721134       -0.2177616089     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5143856     RMS=    0.6990834195E-02
guidesymcheck> mean and sd:         0.2631768787        0.2632392665 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.1650437158        1.1650437158       -3.4954892801
       7        1.1854239207        1.1854239207       -2.5399884299
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56641 E=     -120.0279642871 steps=   95 RMS= 0.72316E-02                               t=     3422.6
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56642 E=     -119.7965434870 steps=   41 RMS= 0.66271E-02                               t=     3422.6
guidesymcheck> mean and sd:         0.2610540751        0.2507894535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.1854239207        2.3504676365       -2.0170992297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56643 E=    -119.880995317287     steps=  124 RMS= 0.61791E-02 Markov E=    -120.514385566662     t=     3422.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56644 E=    -119.295630562898     steps=  121 RMS= 0.73786E-02 Markov E=    -120.514385566662     t=     3422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56645 E=    -120.515033290612     steps=  132 RMS= 0.59436E-02 Markov E=    -120.514385566662     t=     3422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56646 E=    -120.575541139315     steps=   60 RMS= 0.70503E-02 Markov E=    -120.515033290612     t=     3422.9
guidesymopt> initial guidesym value for identity orientation=    -20.58928049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64997363    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.96986161     iterations=    11 aa     -1.64568         1.41743        0.101629    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.96986161     iterations=    17 aa     -2.25754        0.281907        0.751007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.96986161     iterations=    12 aa     -2.24186        -1.30850         1.33013    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.96986161     iterations=    13 aa     -2.30566        0.714754E-01    0.846639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79212952     iterations=    13 aa     -1.10975       -0.276150         1.82112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74782255     iterations=    14 aa     -2.44783       -0.330342E-01     2.21108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88368232     iterations=    15 aa     0.806257        -1.12044         2.49870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04655093     iterations=     9 aa     -1.30103         1.12711        -1.66536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41030543     iterations=    20 aa      1.49245        0.211741E-01    -1.15216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74782255     iterations=    13 aa     -1.90266        0.813046         1.79741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79212952     iterations=     8 aa     0.317750        -2.24936       -0.748284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79212952     iterations=    13 aa      2.32983        0.641814         1.09502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64997363     iterations=    19 aa    -0.381808E-02    0.100382        -2.99205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74782255     iterations=     8 aa      1.26330        -1.10803         1.50754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74782255     iterations=     9 aa      1.94612       -0.452288         2.17990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42521018     iterations=    10 aa      1.82486        -1.70057       -0.345213E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79212952     iterations=     9 aa     0.143992E-01     1.08463        -1.50572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88368232     iterations=    19 aa    -0.271895        -1.00490        0.947731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40313966     iterations=    17 aa      1.58203        0.749785        -2.22304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79212952     iterations=    10 aa    -0.815864        0.539787        0.320472    
guidesymopt> BEST orientation guidesym value     -21.96986161     for aa     -2.241857853        -1.308498153         1.330134929     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5755411     RMS=    0.7050271919E-02
guidesymcheck> mean and sd:         0.2916183524        0.2707351999 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.1180584062        1.1180584062       -3.4447753175
       7        1.2719477113        1.2719477113       -3.1705340924
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56647 E=     -119.9232119353 steps=   55 RMS= 0.45233E-02                               t=     3423.0
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56648 E=     -120.5278814410 steps=   73 RMS= 0.72661E-02                               t=     3423.0
guidesymcheck> mean and sd:         0.2915316137        0.2627612914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.2719477113        2.3900061175       -3.5400852463
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56649 E=    -119.827981501583     steps=   65 RMS= 0.71897E-02 Markov E=    -120.575541139315     t=     3423.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56650 E=    -120.576230345483     steps=   63 RMS= 0.74829E-02 Markov E=    -120.575541139315     t=     3423.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56651 E=    -119.447947635977     steps=  108 RMS= 0.65912E-02 Markov E=    -120.576230345483     t=     3423.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56652 E=    -119.565152305209     steps=  157 RMS= 0.73598E-02 Markov E=    -120.576230345483     t=     3423.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56653 E=    -119.932474956514     steps=   93 RMS= 0.75688E-02 Markov E=    -120.576230345483     t=     3423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56654 E=    -119.490158160118     steps=  110 RMS= 0.63800E-02 Markov E=    -120.576230345483     t=     3423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56655 E=    -120.576672280502     steps=   67 RMS= 0.61010E-02 Markov E=    -120.576230345483     t=     3423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56656 E=    -120.075745272222     steps=   69 RMS= 0.66929E-02 Markov E=    -120.576672280502     t=     3423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56657 E=    -119.455037835679     steps=  124 RMS= 0.70045E-02 Markov E=    -120.576672280502     t=     3423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56658 E=    -119.946532044054     steps=  104 RMS= 0.74241E-02 Markov E=    -120.576672280502     t=     3423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56659 E=    -120.542296114643     steps=   87 RMS= 0.66513E-02 Markov E=    -120.576672280502     t=     3423.6
guidesymopt> initial guidesym value for identity orientation=    -20.55100526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62103262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08183889     iterations=    19 aa     0.514239E-01    -1.74461         1.50018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80268738     iterations=    15 aa      2.92111         2.58811        0.226071    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88467285     iterations=    15 aa      2.05649        0.723643       -0.500978    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88467285     iterations=    10 aa     -1.15114        0.528887        -2.15139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77267817     iterations=    12 aa    -0.279266         1.05600        -1.04820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48624432     iterations=    11 aa      1.30976        -2.62915        -1.10343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62103262     iterations=    11 aa    -0.650413E-01    0.221089E-01   -0.903012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77267817     iterations=     9 aa      1.80114        -1.10388        0.219518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41797393     iterations=    13 aa      2.07246        0.215121        -2.60841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40875717     iterations=    16 aa     -1.15888        -1.34165         1.12982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62103262     iterations=     6 aa    -0.194755E-01   -0.839597E-01     2.43659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41797393     iterations=    12 aa      1.22809         1.03317        -1.80525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41797393     iterations=     6 aa     -1.54114        0.410182         1.77627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67467892     iterations=     9 aa     -1.77110        -1.22144       -0.579372    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.88861574     iterations=    16 aa     0.265833         2.33697       -0.955720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80268738     iterations=    19 aa     -1.48370        -1.84275        0.248148E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48815955     iterations=     7 aa     -1.25663       -0.947170         1.39537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88467285     iterations=     9 aa     0.918667        -1.11725         2.62575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88467285     iterations=    21 aa     0.758315        -1.14546         2.45927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80268738     iterations=    11 aa     0.335126        -2.49363        0.763701    
guidesymopt> BEST orientation guidesym value     -21.88861574     for aa     0.2658331994         2.336968531       -0.9557200827     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5422961     RMS=    0.6651295098E-02
guidesymcheck> mean and sd:         0.3143566860        0.3067873527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6490932651        1.6490932651       -3.6109186503
guidesymcheck> mean and sd:         0.3021647063        0.2686183326 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.1681171440        2.2746424382       -3.4475231402
       7        1.2008882925        2.3690054365       -3.3744291131
guidesymcheck> suggest replacing atom        7 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56660 E=     -120.2545498110 steps=   55 RMS= 0.75921E-02                               t=     3423.7
guidesymcheck> suggest replacing atom       51 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56661 E=     -120.5770045761 steps=   77 RMS= 0.49817E-02                               t=     3423.7
guidesymcheck> new minimum improves the energy from     -120.5422961     to     -120.5770046    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56662 E=    -120.451882532867     steps=   76 RMS= 0.78945E-02 Markov E=    -120.577004576075     t=     3423.7
guidesymopt> initial guidesym value for identity orientation=    -20.19652421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58869562    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46007436     iterations=    10 aa    -0.224283         1.03091        -1.15129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22973592     iterations=    13 aa      1.54142        0.184983       -0.171771E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31242121     iterations=    12 aa    -0.516682         1.58831        0.633877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51259326     iterations=    17 aa      2.12292        -1.68163        -1.57294    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16293748     iterations=     9 aa     -1.52746         1.28691        -1.18893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47995501     iterations=    13 aa     0.337029        -1.11828         1.98666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07184366     iterations=    11 aa      2.67578        -1.16422       -0.727186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93198028     iterations=    14 aa      1.77018        0.332711       -0.490099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35532730     iterations=     8 aa     -1.36829        -1.96297        -1.29622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35820463     iterations=     8 aa     -3.19176       -0.417736       -0.767907E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47995501     iterations=     9 aa     -1.04798        0.909185        -2.64545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47995501     iterations=    15 aa      2.33324       -0.776904        -1.13945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19066863     iterations=     9 aa    -0.170302         1.49043        -1.17353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57906280     iterations=    15 aa    -0.591474        0.909495         2.44738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06204768     iterations=     7 aa    -0.468496        -1.01664       -0.632723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47995501     iterations=     9 aa     0.889799         2.02599        0.437279    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.58869562     iterations=    14 aa     -1.15956         1.86119       -0.297379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31242121     iterations=    15 aa    -0.343628        -1.47352       -0.205811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15920842     iterations=     8 aa     -2.01717        -1.89353        0.452936E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31242121     iterations=    11 aa     -1.15924        -1.12663        -1.10564    
guidesymopt> BEST orientation guidesym value     -21.58869562     for aa     -1.159558905         1.861193127       -0.2973789822     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4518825     RMS=    0.7894528719E-02
guidesymcheck> mean and sd:         0.3018501193        0.2615481340 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3344119748        1.3344119748       -3.6119552903
guidesymcheck> mean and sd:         0.3187643658        0.2980594428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6252653249        1.9058893182       -3.1394372748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56663 E=    -120.157256012423     steps=  102 RMS= 0.55771E-02 Markov E=    -120.451882532867     t=     3423.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56664 E=    -120.802700056791     steps=  105 RMS= 0.45415E-02 Markov E=    -120.451882532867     t=     3423.9
guidesymopt> initial guidesym value for identity orientation=    -20.18553884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23060804    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22842400     iterations=     9 aa      1.20120         1.40384        -1.26381    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70635909     iterations=    19 aa     0.958024       -0.223018        -1.92820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09134091     iterations=    13 aa    -0.462760        0.161675E-01    -1.68559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12020823     iterations=    10 aa     -1.21925        0.154788        -2.79254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65100715     iterations=    24 aa     -1.15463       -0.565217E-01    -1.51404    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70635909     iterations=    14 aa     0.815081        0.267274       -0.916805    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70635909     iterations=    10 aa     0.956264       -0.602536        -2.52628    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14544692     iterations=     8 aa     -1.11899        -1.11183         1.71013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02490135     iterations=     8 aa      1.38914       -0.151391         1.94284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38405391     iterations=    13 aa     0.313696         1.85282         1.94961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08669476     iterations=    10 aa    -0.330782        0.281304        -2.60666    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11851583     iterations=    10 aa    -0.835428        0.605464        -1.08933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99119265     iterations=    12 aa    -0.955490E-01    -1.62478         1.40128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04442604     iterations=     8 aa     0.828548        -1.47289        -2.52684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65100715     iterations=    15 aa     0.140835        -1.13636         1.45007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23060804     iterations=    14 aa      2.06610         2.37263        0.860414E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14544692     iterations=     6 aa     -1.33411       -0.476402         1.00649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23577749     iterations=     8 aa     -2.09030        0.154190E-01    -2.21543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12020823     iterations=    10 aa     0.405201       -0.788588         1.22126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38405391     iterations=     7 aa     0.730366        -1.75640        -1.99191    
guidesymopt> BEST orientation guidesym value     -20.70635909     for aa     0.9580244798       -0.2230179715        -1.928197969     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8027001     RMS=    0.4541513370E-02
guidesymcheck> mean and sd:         0.4760149526        0.3666811136 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6859434091        1.6859434091       -3.7863755981
guidesymcheck> mean and sd:         0.5053084151        0.5086820583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        3.3124872434        4.1033546515       -3.0823688719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56665 E=    -120.452467817619     steps=   77 RMS= 0.71404E-02 Markov E=    -120.802700056791     t=     3424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56666 E=    -120.801766514624     steps=   61 RMS= 0.75510E-02 Markov E=    -120.802700056791     t=     3424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56667 E=    -120.075871257544     steps=   81 RMS= 0.48783E-02 Markov E=    -120.801766514624     t=     3424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56668 E=    -120.128037531142     steps=  136 RMS= 0.70964E-02 Markov E=    -120.801766514624     t=     3424.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56669 E=    -120.694799979083     steps=   94 RMS= 0.73765E-02 Markov E=    -120.801766514624     t=     3424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56670 E=    -119.821709845514     steps=   61 RMS= 0.67515E-02 Markov E=    -120.801766514624     t=     3424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56671 E=    -118.477784614460     steps=  112 RMS= 0.75492E-02 Markov E=    -120.801766514624     t=     3424.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56672 E=    -119.859137540230     steps=   72 RMS= 0.77709E-02 Markov E=    -120.801766514624     t=     3424.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56673 E=    -119.324062811838     steps=  105 RMS= 0.61742E-02 Markov E=    -120.801766514624     t=     3424.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56674 E=    -118.993905486198     steps=  110 RMS= 0.64163E-02 Markov E=    -120.801766514624     t=     3424.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56675 E=    -120.534926996000     steps=   61 RMS= 0.60159E-02 Markov E=    -120.801766514624     t=     3424.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56676 E=    -120.450023105508     steps=  107 RMS= 0.78826E-02 Markov E=    -120.801766514624     t=     3424.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56677 E=    -119.840817818812     steps=  128 RMS= 0.74450E-02 Markov E=    -120.801766514624     t=     3424.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56678 E=    -119.377898813734     steps=  185 RMS= 0.48965E-02 Markov E=    -120.801766514624     t=     3424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56679 E=    -120.065414755604     steps=  127 RMS= 0.60336E-02 Markov E=    -120.801766514624     t=     3424.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56680 E=    -119.249072231068     steps=   91 RMS= 0.79624E-02 Markov E=    -120.801766514624     t=     3424.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56681 E=    -119.975726953643     steps=  100 RMS= 0.66322E-02 Markov E=    -120.801766514624     t=     3424.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56682 E=    -120.818732086888     steps=   62 RMS= 0.65468E-02 Markov E=    -120.801766514624     t=     3424.9
guidesymopt> initial guidesym value for identity orientation=    -20.27581137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01462203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20290206     iterations=    11 aa     -2.77791        -1.09761        0.165424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90899037     iterations=    12 aa      2.29240       -0.401071E-02   -0.989898    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.63286757     iterations=    13 aa    -0.441023         2.21419       -0.706236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32478757     iterations=    15 aa    -0.257743        0.781022E-02    -1.21174    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.63286757     iterations=    10 aa     0.153233         2.34721       -0.971456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89725159     iterations=     6 aa      1.57713        0.980597        0.503164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01462203     iterations=    10 aa    -0.274440        0.961996         1.86657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33874094     iterations=     8 aa     0.373593         1.59942       -0.217177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95474832     iterations=    12 aa    -0.479416        0.429847        -1.30272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15667368     iterations=    11 aa      1.85187        -1.12140        -1.60651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55010645     iterations=    11 aa      1.33523       -0.928835        -1.14197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01462203     iterations=    15 aa      1.92139        -2.03434         1.25964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01462203     iterations=     9 aa     -2.38126       -0.328000       -0.706901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39898962     iterations=     9 aa      1.72645         1.13115        -1.64670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26490815     iterations=     6 aa     -1.35105        0.236226        0.846362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19526803     iterations=     7 aa     -1.05685       -0.182750        -2.33435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39898962     iterations=    12 aa    -0.143771         1.71483       -0.158343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01462203     iterations=     7 aa     -2.23050         1.71001        -1.26693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55010645     iterations=    10 aa     -1.39840       -0.930028        0.719071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71571782     iterations=    10 aa    -0.924901        0.195354        0.760125    
guidesymopt> BEST orientation guidesym value     -21.63286757     for aa    -0.4410225062         2.214189599       -0.7062359532     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8187321     RMS=    0.6546848885E-02
guidesymcheck> mean and sd:         0.3583844548        0.3452883945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3611883053        0.3390801464 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56683 E=    -120.344964054460     steps=   56 RMS= 0.60963E-02 Markov E=    -120.818732086888     t=     3425.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56684 E=    -120.289599601240     steps=   61 RMS= 0.63081E-02 Markov E=    -120.818732086888     t=     3425.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56685 E=    -121.084705161566     steps=   99 RMS= 0.51370E-02 Markov E=    -120.818732086888     t=     3425.1
guidesymopt> initial guidesym value for identity orientation=    -20.46612413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33451299    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70166844     iterations=    18 aa    -0.946592        -1.82119        0.756536    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33451299     iterations=     9 aa     -2.44525        0.788186E-01   -0.740718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75937418     iterations=     9 aa     -1.15052        -2.10206        -1.72093    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15460162     iterations=    20 aa     -1.33113         2.23984         1.29064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57066483     iterations=    14 aa     -1.69045        0.872282         1.19530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10637690     iterations=    10 aa     0.781000        -2.06592       -0.502167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57066483     iterations=    10 aa    -0.134091         1.73912       -0.265237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15460162     iterations=    21 aa     0.246677         2.28320        0.729059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10637690     iterations=    10 aa      2.14242         1.52910         1.37612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36488387     iterations=     7 aa     0.126745         1.81474         2.28245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36488387     iterations=     8 aa     0.359371         1.67522         2.08474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36488387     iterations=    10 aa      1.01075         1.02892         1.20802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15460162     iterations=    10 aa      2.20127        0.533687       -0.613686    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.33451299     iterations=    13 aa      1.50889        -2.32215         1.19473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35894454     iterations=    10 aa      1.55644       -0.183468       -0.282378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75937418     iterations=    10 aa     0.666296         1.50597        -2.19381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35894454     iterations=    14 aa    -0.864344        -1.60459         1.53189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33451299     iterations=    10 aa     -2.40337       -0.193229       -0.640202    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37896789     iterations=    13 aa      1.07228        0.862823         2.57545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15460162     iterations=    10 aa     -1.09726        0.322717        -1.96969    
guidesymopt> BEST orientation guidesym value     -21.37896789     for aa      1.072281617        0.8628233758         2.575453161     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0847052     RMS=    0.5137015669E-02
guidesymcheck> mean and sd:         0.4208563354        0.3920591555 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.7455897058        1.7455897058       -3.0697978488
      49        1.8338675348        1.8338675348       -3.2605920295
guidesymcheck> suggest replacing atom       49 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56686 E=     -119.7219200709 steps=   63 RMS= 0.53472E-02                               t=     3425.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56687 E=     -120.0812743492 steps=   81 RMS= 0.78020E-02                               t=     3425.2
guidesymcheck> mean and sd:         0.4305856515        0.4081068127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0191885635        2.9716374122       -3.0072679544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56688 E=    -120.191482516172     steps=  106 RMS= 0.67465E-02 Markov E=    -121.084705161566     t=     3425.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56689 E=    -120.127823740912     steps=  126 RMS= 0.71543E-02 Markov E=    -121.084705161566     t=     3425.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56690 E=    -119.193401509614     steps=   88 RMS= 0.44303E-02 Markov E=    -121.084705161566     t=     3425.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56691 E=    -121.084107352646     steps=   72 RMS= 0.62060E-02 Markov E=    -121.084705161566     t=     3425.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56692 E=    -120.602165401702     steps=  136 RMS= 0.78993E-02 Markov E=    -121.084107352646     t=     3425.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56693 E=    -120.711167869835     steps=  108 RMS= 0.60361E-02 Markov E=    -121.084107352646     t=     3425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56694 E=    -120.533339562521     steps=  104 RMS= 0.74901E-02 Markov E=    -121.084107352646     t=     3425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56695 E=    -120.981852515060     steps=  120 RMS= 0.51371E-02 Markov E=    -121.084107352646     t=     3425.7
guidesymopt> initial guidesym value for identity orientation=    -20.93088631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95138165    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77345948     iterations=    11 aa      2.44063        0.658987         2.59576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.23457556     iterations=    15 aa     0.871030       -0.440192        0.583285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.52592146     iterations=    21 aa     0.737467        -2.14818       -0.664527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83121925     iterations=    13 aa     0.304719        0.208662         2.73896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.52592146     iterations=    12 aa      2.17771       -0.475047        0.472100    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.23457556     iterations=    19 aa     -1.50528         1.57823       -0.277472E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.37190447     iterations=    20 aa    -0.138474        -1.14418         1.16885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83121925     iterations=    10 aa     0.231357       -0.131829        0.520641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.52592146     iterations=     9 aa    -0.975162       -0.833690         2.42204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68041059     iterations=    14 aa     -1.26134        0.639279       -0.476722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77345948     iterations=    17 aa     0.156956         1.64544       -0.433399E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.52592146     iterations=    18 aa     0.794295        -2.11975       -0.635269    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77296266     iterations=     8 aa      1.98406        0.409755        -1.66208    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55475845     iterations=     9 aa      1.96000         1.14353        0.569890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.37190447     iterations=     9 aa      2.23391       -0.138108        -1.01518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93487395     iterations=    12 aa     -1.59372        0.471595       -0.548830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.44921335     iterations=    14 aa     0.444788E-01     1.02162         1.33164    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.23457556     iterations=    14 aa      1.30628         2.24235        -1.30780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.44921335     iterations=    13 aa     0.481594        -2.36961         1.01295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77690466     iterations=    10 aa      1.41386        0.309154        0.534303    
guidesymopt> BEST orientation guidesym value     -22.23457556     for aa      1.306280155         2.242349969        -1.307799106     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9818525     RMS=    0.5137073750E-02
guidesymcheck> mean and sd:         0.3178843985        0.3075805053 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.2779945857        1.2779945857       -3.6499181318
guidesymcheck> mean and sd:         0.3140788357        0.3050501656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4315140411        2.1156113798       -3.3201458150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56696 E=    -121.029200955222     steps=   92 RMS= 0.62411E-02 Markov E=    -120.981852515060     t=     3425.8
guidesymopt> initial guidesym value for identity orientation=    -20.79190711    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79563943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74692751     iterations=    15 aa    -0.808783         1.60348        0.971093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.19986219     iterations=    15 aa     -1.89325        -2.10532         1.46821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34324978     iterations=    14 aa     0.554905         1.28107       -0.332898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.43534648     iterations=    10 aa      1.51353         2.45882         1.46936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.39224731     iterations=    17 aa     0.896054        0.410072       -0.695711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75572357     iterations=     7 aa     -1.76584        0.905141         1.65876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84520615     iterations=    17 aa     -1.91332       -0.405497       -0.378007    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.19986219     iterations=    15 aa    -0.719007E-02     2.32518       -0.852003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79563943     iterations=     7 aa     -1.03543        -2.96267       -0.249949E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28773183     iterations=     9 aa    -0.373494       -0.789517       -0.650730    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.19986219     iterations=     9 aa    -0.458009        -1.10884        -2.13467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90496796     iterations=    17 aa    -0.802940         1.83515        -1.78275    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.19986219     iterations=    11 aa      1.07408        0.800713         2.55268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33931780     iterations=     9 aa    -0.947249        -1.90459       -0.352623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74579928     iterations=    10 aa      3.01089       -0.640250       -0.304494    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.19986219     iterations=    13 aa      1.10314        0.569380         2.27684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79563943     iterations=    12 aa    -0.939655        -2.99389       -0.248221E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.19986219     iterations=    20 aa     -2.31719        0.496576E-01    0.831620    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.19986219     iterations=    10 aa    -0.425650        -1.10901        -2.09088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47430006     iterations=     9 aa     0.791628        0.281775        0.717751    
guidesymopt> BEST orientation guidesym value     -22.19986219     for aa    -0.7190074221E-02     2.325182164       -0.8520034548     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0292010     RMS=    0.6241149368E-02
guidesymcheck> mean and sd:         0.3180640975        0.3148322534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3303854270        1.3303854270       -3.3496617791
guidesymcheck> mean and sd:         0.3140889766        0.3005956544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3093196483        1.9246248548       -3.2565251626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56697 E=    -121.028397237435     steps=   66 RMS= 0.77617E-02 Markov E=    -121.029200955222     t=     3425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56698 E=    -121.085253907394     steps=   80 RMS= 0.65895E-02 Markov E=    -121.028397237435     t=     3425.9
guidesymopt> initial guidesym value for identity orientation=    -20.66216826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.23278366    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.23278366     iterations=    12 aa    -0.470258        -1.09781        -2.18357    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.23278366     iterations=    12 aa    -0.113160        -1.06928        -1.65493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90577150     iterations=    16 aa     -1.57737        0.143460         1.87442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21641154     iterations=    18 aa      1.87324        -1.15650        0.969117E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07552994     iterations=    10 aa    -0.854270        0.948893         2.75398    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.23278366     iterations=    10 aa     -2.10543        0.761385        0.472020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37899867     iterations=     8 aa     -2.31810       -0.342616E-01    0.649696E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90577150     iterations=     9 aa     0.751001        -1.67605        0.103401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62371620     iterations=    14 aa    -0.214940        0.606310         1.20004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18837463     iterations=    12 aa      2.08502        -1.40636        -1.52163    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.23278366     iterations=    12 aa     -1.87044        -2.14217         1.44896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82478158     iterations=     9 aa     -1.27285        -1.19037         1.03055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82478158     iterations=    14 aa     -1.59467       -0.397136        0.269026    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.23278366     iterations=    11 aa     -2.36924       -0.511727         1.03108    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.23278366     iterations=    10 aa      1.04692        0.817690         2.57965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45715732     iterations=    12 aa      1.33483        -1.81121         1.97266    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.23278366     iterations=     8 aa     -1.44940         1.65411       -0.878312E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21641154     iterations=     8 aa      1.94868         1.81436         1.33325    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.23278366     iterations=    12 aa     -2.01044        0.948065        0.369982    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21641154     iterations=    16 aa     0.777612         1.15150        -2.72646    
guidesymopt> BEST orientation guidesym value     -22.23278366     for aa     -2.010438071        0.9480646491        0.3699823987     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0852539     RMS=    0.6589530044E-02
guidesymcheck> mean and sd:         0.3057749001        0.3096545173 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.2761581869        1.2761581869       -3.5071613451
      16        1.3117224142        1.3117224142       -3.6684939247
guidesymcheck> suggest replacing atom       16 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56699 E=     -119.9387731507 steps=   66 RMS= 0.58264E-02                               t=     3426.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56700 E=     -120.6894310507 steps=   95 RMS= 0.76504E-02                               t=     3426.0
guidesymcheck> mean and sd:         0.2980899493        0.2946252975 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.2443713790        2.1523695670       -3.7966572954
      50        1.2786505501        1.8018353252       -3.0107054888
guidesymcheck> suggest replacing atom       50 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56701 E=     -120.7897228494 steps=   65 RMS= 0.73326E-02                               t=     3426.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56702 E=     -120.9076181300 steps=   40 RMS= 0.77321E-02                               t=     3426.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56703 E=    -119.106363191223     steps=  130 RMS= 0.77165E-02 Markov E=    -121.085253907394     t=     3426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56704 E=    -121.128578818129     steps=   58 RMS= 0.67246E-02 Markov E=    -121.085253907394     t=     3426.2
guidesymopt> initial guidesym value for identity orientation=    -20.71792209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73065020    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15678491     iterations=    13 aa      1.34169        -2.29530         1.20172    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15678491     iterations=    16 aa     -1.12547        -1.98292        0.273692    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.24694109     iterations=    12 aa     0.691063       -0.635243        0.297360E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70087899     iterations=     9 aa      1.29272        0.850367E-01   -0.422746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67693027     iterations=    13 aa     -1.44194       -0.699109        -1.42591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19248488     iterations=    16 aa      2.20774        0.433041E-01   -0.956703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73065020     iterations=    10 aa     0.255137E-01    0.372052E-01     2.04274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87974304     iterations=    17 aa     -2.45858       -0.705548        -1.95774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73065020     iterations=    12 aa     0.357791E-01    0.156589E-01    0.928608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70087899     iterations=    13 aa      1.23107        0.365125       -0.408914E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47888371     iterations=    15 aa     0.393876        -1.70735       -0.793425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23851202     iterations=    13 aa     0.708463        -2.17657       -0.666174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15678491     iterations=     9 aa     0.611959        -2.42688         1.00069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19248488     iterations=    10 aa     -1.26499        0.597032        -2.20941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.23851202     iterations=    23 aa    -0.624257        0.707923       -0.377659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19248488     iterations=     9 aa    -0.428832         2.22692         1.10466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19248488     iterations=    15 aa      1.44376         1.46422       -0.354144E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23851202     iterations=    19 aa    -0.656600        0.674382       -0.286367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87974304     iterations=    12 aa      1.28717         1.03257        -2.03436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.19248488     iterations=    10 aa    -0.168171         2.21146        0.983251    
guidesymopt> BEST orientation guidesym value     -22.24694109     for aa     0.6910625879       -0.6352429245        0.2973603725E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1285788     RMS=    0.6724606479E-02
guidesymcheck> mean and sd:         0.2925446684        0.2925610029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3929911142        1.3929911142       -3.2194189315
guidesymcheck> mean and sd:         0.2950449662        0.2964310406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.2200114244        1.7051805331       -3.6531318831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56705 E=    -120.288534345810     steps=  103 RMS= 0.72206E-02 Markov E=    -121.128578818129     t=     3426.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56706 E=    -121.148875859177     steps=   65 RMS= 0.59454E-02 Markov E=    -121.128578818129     t=     3426.3
guidesymopt> initial guidesym value for identity orientation=    -20.68266855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.23299878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47204099     iterations=    10 aa     -1.53216       -0.815434       -0.321270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85304856     iterations=    29 aa      2.29972        0.326391         1.73900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.21296676     iterations=     9 aa     0.345043E-01     2.17783        0.802581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21296676     iterations=    20 aa     0.976835         1.83815        0.243811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12987140     iterations=    17 aa      1.69126        -2.17012         1.26880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55703036     iterations=    11 aa     -2.27860        0.214082         2.04993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60659316     iterations=     7 aa    -0.808805        -1.84572        0.875179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41985880     iterations=     9 aa     0.983132        -2.02195        0.220254E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15154567     iterations=    11 aa     -1.73363       -0.950985        -1.06415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85304856     iterations=     7 aa     -1.73903       -0.317790         2.28577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13892854     iterations=    11 aa    -0.987133       -0.663540         2.23784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64748616     iterations=     8 aa     0.896115       -0.155934        -2.89075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64588396     iterations=    11 aa    -0.133660        -2.19599         1.51937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55755308     iterations=    10 aa      2.07945         1.16868        0.105199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21296676     iterations=     8 aa      1.92896        0.880361       -0.551706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85304856     iterations=    16 aa      1.56771        -1.11680        0.844856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72217886     iterations=     8 aa     0.390410E-01     2.07866         2.16189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21296676     iterations=     9 aa     0.500157        -1.18728         1.92564    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.23299878     iterations=    17 aa     -1.13682         1.90048       -0.324223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85304856     iterations=     9 aa     -1.18282        0.739020         1.13816    
guidesymopt> BEST orientation guidesym value     -22.23299878     for aa      1.067971852        0.2100306774         1.712258815     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1488759     RMS=    0.5945422285E-02
guidesymcheck> mean and sd:         0.2915991251        0.2966861047 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3574250597        1.3574250597       -3.2258664729
guidesymcheck> mean and sd:         0.2892090104        0.2827073456 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56707 E=    -120.793845176039     steps=   67 RMS= 0.71421E-02 Markov E=    -121.148875859177     t=     3426.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56708 E=    -121.143499729502     steps=   93 RMS= 0.73953E-02 Markov E=    -121.148875859177     t=     3426.5
guidesymopt> initial guidesym value for identity orientation=    -20.70752953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26489673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.19198646     iterations=     7 aa    -0.436960        0.850254       -0.860519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85577786     iterations=    12 aa     -1.33367        -2.10705        -1.71822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67802244     iterations=    14 aa    -0.603229         1.69031        0.834612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.24286202     iterations=     9 aa    -0.102292        -1.11939         1.04709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85713898     iterations=    19 aa      1.94778       -0.599873         1.27064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18211575     iterations=    11 aa      1.91446        -2.04649         1.32594    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47336951     iterations=     8 aa     -1.97443       -0.347299        0.491977    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.26489673     iterations=    12 aa     -2.28355        -1.06305         1.19395    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56649103     iterations=     7 aa     -1.20813       -0.901517        -2.28883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85577786     iterations=    13 aa    -0.339586        -2.18070        -1.33421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.19198646     iterations=     7 aa    -0.696441        0.608809       -0.161468    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.26489673     iterations=    10 aa    -0.904396        -1.07413        -2.73133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24286202     iterations=     7 aa      2.29295       -0.986173        -1.42123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19198646     iterations=    14 aa    -0.258022        0.959577        -1.24988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24286202     iterations=    11 aa      2.32042       -0.492465        -1.25214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56649103     iterations=    13 aa      1.41653        0.178203E-01     2.04769    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78012857     iterations=     8 aa     0.273192E-01   -0.100957        -2.39523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19198646     iterations=    13 aa      1.08331        -1.98472       -0.479349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85713898     iterations=     8 aa    -0.779261         1.08092        0.494363    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.26489673     iterations=    14 aa     -1.87800         1.14727        0.214646    
guidesymopt> BEST orientation guidesym value     -22.26489673     for aa     -2.283553904        -1.063053956         1.193950854     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1434997     RMS=    0.7395309016E-02
guidesymcheck> mean and sd:         0.2857306524        0.2830152855 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2890902170        0.2993903850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3469178743        1.7092838934       -3.2186742312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56709 E=    -118.931152450812     steps=   73 RMS= 0.72010E-02 Markov E=    -121.143499729502     t=     3426.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56710 E=    -120.371660417515     steps=   99 RMS= 0.77315E-02 Markov E=    -121.143499729502     t=     3426.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56711 E=    -120.350520902899     steps=  110 RMS= 0.76558E-02 Markov E=    -121.143499729502     t=     3426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56712 E=    -120.565325087622     steps=   75 RMS= 0.54057E-02 Markov E=    -121.143499729502     t=     3426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56713 E=    -118.707104698455     steps=   68 RMS= 0.78527E-02 Markov E=    -121.143499729502     t=     3426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56714 E=    -120.189098307727     steps=  120 RMS= 0.72655E-02 Markov E=    -121.143499729502     t=     3426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56715 E=    -121.148958656948     steps=   87 RMS= 0.63442E-02 Markov E=    -121.143499729502     t=     3426.9
guidesymopt> initial guidesym value for identity orientation=    -20.67864288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76168198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22483917     iterations=    11 aa     -1.03199       -0.411217       -0.921076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14810283     iterations=    14 aa    -0.998716       -0.525925         2.03802    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22483917     iterations=     9 aa      2.31541       -0.675701        -1.31414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76168198     iterations=     9 aa      2.48420         2.01198       -0.980171E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48893813     iterations=    10 aa     0.321989         1.45595         1.09091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59963453     iterations=     9 aa      1.23748       -0.413101       -0.698385    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.22783468     iterations=    21 aa     0.812966       -0.497368        0.349304    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15100846     iterations=    11 aa    -0.307910         1.01224         1.97148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83618865     iterations=    16 aa      1.27069         1.05587        -1.98019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40406338     iterations=    14 aa     -1.37131        0.997817E-01    0.279230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61940050     iterations=    14 aa    -0.256681        -2.06342        -2.39270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63899341     iterations=    11 aa     -2.25279        0.629789         2.01005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83618865     iterations=    11 aa      1.32537        -1.31066        0.643100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14810283     iterations=    16 aa    -0.963988       -0.718841         2.31063    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.22783468     iterations=     7 aa      1.04884        0.724420         2.42115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14810283     iterations=    12 aa      1.60419         2.33854         1.40909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14810283     iterations=    10 aa    -0.704246        0.597259       -0.137288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57371823     iterations=    11 aa      1.26484        0.308647       -0.148616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83020117     iterations=     9 aa     -1.26704       -0.959670         2.20292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22483917     iterations=     6 aa     -1.25329        0.199537        -1.86275    
guidesymopt> BEST orientation guidesym value     -22.22783468     for aa     0.8129660199       -0.4973683530        0.3493038074     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1489587     RMS=    0.6344231410E-02
guidesymcheck> mean and sd:         0.2931313762        0.3006127149 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.2190715572        1.2190715572       -3.4225545573
      50        1.3318740669        1.3318740669       -3.2331741845
guidesymcheck> suggest replacing atom       50 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56716 E=     -120.6095289375 steps=   83 RMS= 0.60242E-02                               t=     3427.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56717 E=     -120.9221807447 steps=   62 RMS= 0.63500E-02                               t=     3427.0
guidesymcheck> mean and sd:         0.2880231542        0.2809855076 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56718 E=    -120.430583488634     steps=  125 RMS= 0.73557E-02 Markov E=    -121.148958656948     t=     3427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56719 E=    -120.676614797635     steps=   75 RMS= 0.56091E-02 Markov E=    -121.148958656948     t=     3427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56720 E=    -120.678091519048     steps=   86 RMS= 0.69981E-02 Markov E=    -121.148958656948     t=     3427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56721 E=    -119.994919320936     steps=   67 RMS= 0.71897E-02 Markov E=    -121.148958656948     t=     3427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56722 E=    -120.543720394649     steps=   70 RMS= 0.75088E-02 Markov E=    -121.148958656948     t=     3427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56723 E=    -120.684935348702     steps=   78 RMS= 0.73546E-02 Markov E=    -121.148958656948     t=     3427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56724 E=    -120.496838949467     steps=   86 RMS= 0.76713E-02 Markov E=    -121.148958656948     t=     3427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56725 E=    -121.144135666045     steps=  125 RMS= 0.76309E-02 Markov E=    -121.148958656948     t=     3427.4
guidesymopt> initial guidesym value for identity orientation=    -20.70657757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26402391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53438698     iterations=     6 aa    -0.690264         2.67569        0.846504    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.18809343     iterations=     8 aa    -0.919495       -0.885989         2.52773    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.26402391     iterations=    17 aa     0.835016         2.37262        -1.19106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57879833     iterations=     8 aa      1.56693       -0.812332         1.77254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85139913     iterations=     9 aa     -1.07944        -1.45926         2.61789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61016442     iterations=     8 aa     0.950050        0.952388        0.793107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61016442     iterations=    10 aa     0.846813        -1.52513        -2.24827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18809343     iterations=    10 aa      1.33540        -1.79639       -0.329904    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.26402391     iterations=    29 aa     -1.51998        -2.55089         1.49606    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18809343     iterations=     9 aa     0.495290        -2.28513       -0.772868    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.26402391     iterations=    14 aa      1.00137       -0.122569         1.13536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68625100     iterations=    12 aa     0.834055       -0.341227E-01    -2.62463    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.26402391     iterations=    17 aa     -1.08875         1.92827       -0.355858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.18809343     iterations=    14 aa      2.31744        0.831514E-01    0.713578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56813036     iterations=    13 aa     0.357822         1.31973         1.40704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67613990     iterations=    15 aa     -1.48920         1.33284         1.50798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17937975     iterations=    11 aa      1.02822       -0.310202        -2.01533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23972074     iterations=     9 aa     0.651584         2.00135        0.437469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23972074     iterations=    13 aa      2.27405        -1.10245        -1.45505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77993001     iterations=     8 aa     0.291694E-01   -0.996144E-01    -2.34439    
guidesymopt> BEST orientation guidesym value     -22.26402391     for aa     -1.088746239         1.928274478       -0.3558575681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1441357     RMS=    0.7630861364E-02
guidesymcheck> mean and sd:         0.2858285342        0.2831398103 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2895226509        0.3007541223 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.1918684561        2.1819282737       -3.4168739086
      50        1.3459844137        1.7121313307       -3.2180975025
guidesymcheck> suggest replacing atom       50 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56726 E=     -120.6097606704 steps=   84 RMS= 0.63085E-02                               t=     3427.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56727 E=     -120.9213880119 steps=   60 RMS= 0.65213E-02                               t=     3427.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56728 E=    -121.148488532143     steps=   91 RMS= 0.69755E-02 Markov E=    -121.144135666045     t=     3427.6
guidesymopt> initial guidesym value for identity orientation=    -20.67841654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.22876180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51823871     iterations=     6 aa    -0.709733        0.353201        -2.14145    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.22876180     iterations=    11 aa     -1.44672         1.64621       -0.125558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14815866     iterations=    18 aa     -1.89681        -1.25262       -0.226354    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.22876180     iterations=    12 aa     0.464589         2.38947        -1.07319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20977662     iterations=    20 aa    -0.766925       -0.743012       -0.207236    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.22876180     iterations=     8 aa     0.940804E-01    -1.03536        -1.36084    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.22876180     iterations=    23 aa      1.01605        0.907470         2.62584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20977662     iterations=    10 aa     0.711884         1.97853        0.414876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26683322     iterations=     7 aa    -0.389459E-01    0.530231       -0.438197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59688461     iterations=    18 aa     0.106354        -2.26310         1.65852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14619384     iterations=     9 aa      2.20574       -0.479787        0.453721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56261959     iterations=     6 aa     -2.76287       -0.691705       -0.259101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14619384     iterations=    10 aa      1.98784       -0.998523        0.181396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14815866     iterations=    23 aa    -0.352786         1.01437         2.04544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20977662     iterations=    21 aa     0.614051         2.01997        0.474990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84698217     iterations=    27 aa      1.85553       -0.731168         1.18149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64662196     iterations=    11 aa     0.458230         1.66112       -0.567173E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14815866     iterations=    10 aa     -2.41173        0.861612        -1.09362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75292362     iterations=    10 aa     -2.75791         1.33827       -0.405516E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54406798     iterations=    16 aa     0.682959       -0.931044        0.424698    
guidesymopt> BEST orientation guidesym value     -22.22876180     for aa      1.016050598        0.9074697858         2.625838566     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1484885     RMS=    0.6975512712E-02
guidesymcheck> mean and sd:         0.2937491778        0.3060633413 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.2921046974        1.2921046974       -3.4246546061
      50        1.3541495426        1.3541495426       -3.2294029526
guidesymcheck> suggest replacing atom       50 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56729 E=     -120.5183399006 steps=   42 RMS= 0.76405E-02                               t=     3427.6
guidesymcheck> suggest replacing atom       17 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56730 E=     -120.9221131578 steps=   62 RMS= 0.55694E-02                               t=     3427.7
guidesymcheck> mean and sd:         0.2869145486        0.2811934059 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56731 E=    -121.126293149568     steps=   86 RMS= 0.74331E-02 Markov E=    -121.148488532143     t=     3427.7
guidesymopt> initial guidesym value for identity orientation=    -20.73992915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76798974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67497017     iterations=     9 aa     0.667638         1.26935         1.32156    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20355574     iterations=    10 aa    -0.566419       -0.925116        0.330955    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.23879356     iterations=     7 aa     0.187154       -0.989250        -1.16778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76798974     iterations=     9 aa     0.339327E-01    0.407355E-01     1.60597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20355574     iterations=    12 aa      1.89413        0.902415       -0.481232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20355574     iterations=     7 aa    -0.269037         2.21936         1.00913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80094917     iterations=    11 aa      1.44889       -0.605663       -0.765765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19802148     iterations=    15 aa    -0.758407        0.989413         2.60184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.25797875     iterations=    14 aa      1.19932        -1.89382       -0.409357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76798974     iterations=    13 aa      1.44060         2.81880       -0.642796E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.23879356     iterations=    16 aa    -0.449483         2.24068       -0.681635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88267771     iterations=     9 aa      2.15984       -0.118558         1.56153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67028449     iterations=    16 aa      1.34780        -1.06769         1.80410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20355574     iterations=     7 aa     -1.13587       -0.204996        -1.18037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66889555     iterations=     8 aa     -1.14698        -1.65254         1.12140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67497017     iterations=    10 aa    -0.621782        -1.96088         1.29520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25797875     iterations=    10 aa    -0.530567        0.786142       -0.634764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65118432     iterations=    10 aa    -0.200716       -0.126233        -1.17747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19802148     iterations=    14 aa     0.930411        -1.05359        -2.95562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20355574     iterations=    12 aa    -0.691464       -0.828820        0.681841E-01
guidesymopt> BEST orientation guidesym value     -22.23879356     for aa     0.1871538892       -0.9892502363        -1.167779113     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1262931     RMS=    0.7433076102E-02
guidesymcheck> mean and sd:         0.2934143450        0.3013431456 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.2424398166        1.2424398166       -3.4391115211
      50        1.4017399192        1.4017399192       -3.2247313405
guidesymcheck> suggest replacing atom       50 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56732 E=     -120.7900444041 steps=   79 RMS= 0.67972E-02                               t=     3427.8
guidesymcheck> suggest replacing atom       17 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56733 E=     -120.8462966408 steps=   62 RMS= 0.73684E-02                               t=     3427.8
guidesymcheck> mean and sd:         0.2926406704        0.2909232544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56734 E=    -120.927972082475     steps=   81 RMS= 0.57986E-02 Markov E=    -121.126293149568     t=     3427.9
guidesymopt> initial guidesym value for identity orientation=    -20.66957476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.17531885    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.17531885     iterations=    10 aa     0.855851       -0.444632        0.508454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23445827     iterations=     9 aa    -0.913724        0.237727        0.734195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45173352     iterations=     7 aa     -1.20678       -0.840842         1.38735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15257275     iterations=    18 aa     0.614815         2.16259        0.546497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70769264     iterations=    18 aa      3.05355        0.404158       -0.822816E-03
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54996374     iterations=     8 aa     0.218422E-01    -1.18079       -0.627343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12069919     iterations=    13 aa     0.821926        0.483850       -0.479183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68361339     iterations=     9 aa    -0.344610E-02   -0.187177        0.926709    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.17531885     iterations=    12 aa     -1.47585        -2.61756         1.50621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58805914     iterations=     8 aa      1.17269        -1.08147         1.28678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88783400     iterations=    14 aa     -1.28404        0.195094        0.863089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12104872     iterations=    12 aa     0.490386        0.769120        0.419347    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.17531885     iterations=     9 aa    -0.669991        -1.10538        -2.44906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64925574     iterations=    22 aa      2.33009        0.856667       -0.211863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70769264     iterations=    11 aa    -0.595029E-01    0.247059E-01    -1.06731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74437051     iterations=    29 aa    -0.326288        -2.53391        0.112164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55435825     iterations=    14 aa      1.36656        -1.06327         1.79704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55435825     iterations=     9 aa     -1.51333         1.29771         1.54269    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.17531885     iterations=    20 aa    -0.604894         2.17335       -0.603306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56485393     iterations=    16 aa     -1.35420        0.644243         2.65637    
guidesymopt> BEST orientation guidesym value     -22.17531885     for aa     -1.475851789        -2.617558525         1.506211442     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9279721     RMS=    0.5798621294E-02
guidesymcheck> mean and sd:         0.2998843669        0.3120730811 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4421825791        1.4421825791       -3.2741318020
      51        1.4523002938        1.4523002938       -3.3551570008
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56735 E=     -120.4158000871 steps=  106 RMS= 0.63342E-02                               t=     3428.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56736 E=     -120.6700572102 steps=   80 RMS= 0.69001E-02                               t=     3428.0
guidesymcheck> mean and sd:         0.2892383588        0.2605814680 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56737 E=    -120.751725113666     steps=   85 RMS= 0.63784E-02 Markov E=    -120.927972082475     t=     3428.1
guidesymopt> initial guidesym value for identity orientation=    -20.66423909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22903741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38451877     iterations=    10 aa     -1.88951        0.160589        -1.22015    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.31523208     iterations=    16 aa      1.50664         2.39402         1.43196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07382275     iterations=    14 aa     0.325581        -2.58738        0.640043    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.22903741     iterations=    14 aa     0.887641        0.121596        -1.21846    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10763547     iterations=    21 aa     0.765707        -1.23095         2.25882    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31523208     iterations=    22 aa      2.29391        0.587197        0.896456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66817870     iterations=    12 aa     0.549656        -1.67635        0.379901E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22903741     iterations=    23 aa     0.294310        -2.46814        0.868634    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.99455068     iterations=    15 aa     -1.71054         1.34338        0.110182    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22903741     iterations=    10 aa    -0.440705        0.972012         2.24491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74604583     iterations=    11 aa      1.20650        -2.91573        0.145264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22903741     iterations=    12 aa     0.953775       -0.656455        -2.55958    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.99455068     iterations=    20 aa     -2.33303       -0.684321         1.10803    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.99455068     iterations=    11 aa    -0.686570        -1.11770        -2.43763    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66817870     iterations=    23 aa     0.232959         1.40030       -0.758553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10763547     iterations=    17 aa    -0.138118         2.18422        0.978168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10763547     iterations=     8 aa     0.372348        -1.25498         1.81739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74604583     iterations=     9 aa     -2.51040        -1.74068        0.556192E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43526939     iterations=    12 aa      1.10052       -0.778183         1.55100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50178586     iterations=     7 aa    -0.347205        -1.41013       -0.771095E-01
guidesymopt> BEST orientation guidesym value     -21.99455068     for aa     -1.710544850         1.343378797        0.1101822828     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7517251     RMS=    0.6378363490E-02
guidesymcheck> mean and sd:         0.3286506627        0.3276126331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4045670146        1.4045670146       -3.7082982660
guidesymcheck> mean and sd:         0.3411790479        0.3812482792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.0100349805        2.3404377818       -3.9127669886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56738 E=    -120.751032712477     steps=   86 RMS= 0.79409E-02 Markov E=    -120.751725113666     t=     3428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56739 E=    -120.631107062915     steps=  128 RMS= 0.75772E-02 Markov E=    -120.751032712477     t=     3428.2
guidesymopt> initial guidesym value for identity orientation=    -20.36080287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72832848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37222447     iterations=    13 aa      1.52481       -0.472529       -0.498889    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.72832848     iterations=    12 aa     -1.72409        -2.31510         1.51574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36193115     iterations=     9 aa     -1.66612        -1.01243       -0.354404E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37290477     iterations=    13 aa     0.279914E-01    0.299223E-01     1.17590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82532810     iterations=    10 aa    -0.327945         1.01984        -1.36924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37290477     iterations=    20 aa     0.133339E-01    0.448710E-01     2.10218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70954109     iterations=    15 aa     -2.13294        -1.09700       -0.489597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32963465     iterations=     9 aa     -1.51211        -1.15247         1.10190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78653396     iterations=     8 aa      2.23076        0.164682       -0.971862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70954109     iterations=    15 aa     0.925169        0.265202E-01    -1.78808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70954109     iterations=    15 aa      1.35912        -2.24743         1.00341    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78653396     iterations=    14 aa     -1.28826        0.607643        -2.34956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30940446     iterations=     8 aa     -1.65996        0.341209         1.73287    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56311714     iterations=    16 aa      3.16423        0.663056       -0.398197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37290477     iterations=    12 aa     0.377906E-01   -0.175205E-01    -1.32947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60527693     iterations=    14 aa      1.72656        -2.39206        -1.03846    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82532810     iterations=    13 aa    -0.545415        0.860390       -0.909507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70954109     iterations=    20 aa     0.530091        0.599473       -0.253066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30940446     iterations=     7 aa      2.03438        0.502355        -2.41802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82532810     iterations=    17 aa     -1.01696        0.227714E-01    0.892317    
guidesymopt> BEST orientation guidesym value     -21.72832848     for aa      1.088177828        0.8918643517E-01     1.548180772     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6311071     RMS=    0.7577191007E-02
guidesymcheck> mean and sd:         0.3313766015        0.3368211993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        2.0582575069        2.0582575069       -3.6106636583
guidesymcheck> mean and sd:         0.3474890827        0.3496265113 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5486146038        1.7319786855       -3.3584604058
      36        1.7055118949        2.2941271867       -2.3803696572
guidesymcheck> suggest replacing atom       36 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56740 E=     -120.1340372060 steps=   83 RMS= 0.77826E-02                               t=     3428.3
guidesymcheck> suggest replacing atom        7 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56741 E=     -119.8436282458 steps=   61 RMS= 0.79772E-02                               t=     3428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56742 E=    -119.642966718569     steps=   89 RMS= 0.67600E-02 Markov E=    -120.631107062915     t=     3428.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56743 E=    -119.804899794113     steps=  135 RMS= 0.77573E-02 Markov E=    -120.631107062915     t=     3428.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56744 E=    -119.792076436407     steps=  129 RMS= 0.76405E-02 Markov E=    -120.631107062915     t=     3428.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.73654277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01596556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19812543     iterations=     7 aa    -0.278535       -0.190983         1.55104    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01596556     iterations=    14 aa     0.434764         1.03733         1.01604    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66549916     iterations=     9 aa      1.45621       -0.617940       -0.220382    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02943681     iterations=    10 aa     0.763295E-01     2.32195        0.863592    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.02723296     iterations=    13 aa     -2.31042       -0.825753         1.12276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09122261     iterations=    16 aa      2.40460        0.186328       -0.829810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09122261     iterations=    13 aa     0.785703       -0.921126         2.52333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13685282     iterations=     7 aa    -0.124449         2.50139        0.963682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74150246     iterations=     8 aa     0.327558        -3.13400       -0.173835E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90570882     iterations=     8 aa    -0.700990        0.716687       -0.104731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66549916     iterations=    28 aa     -1.02746        -1.67809         1.89909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21218420     iterations=    11 aa     -2.30456       -0.430394       -0.630986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34277479     iterations=     6 aa    -0.367023E-01     2.61155        0.180488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09122261     iterations=    14 aa    -0.564008         2.38133        0.908563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67764267     iterations=    12 aa    -0.995126         1.50411        0.756621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65870077     iterations=     7 aa     -2.70207        -1.42411        0.290226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96964225     iterations=    10 aa    -0.565436        -1.86403        0.600016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67764267     iterations=    19 aa     -1.20008         1.39275        0.934892    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74150246     iterations=    11 aa    -0.133928E-01   -0.653038E-02   -0.725211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65415078     iterations=    13 aa     -2.78927       -0.559940       -0.210874    
guidesymopt> BEST orientation guidesym value     -22.02723296     for aa     -2.310419719       -0.8257534074         1.122757830     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7920764     RMS=    0.7640484442E-02
guidesymcheck> mean and sd:         0.3367576461        0.3671273738 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8963113540        1.8963113540       -3.3113425602
guidesymcheck> mean and sd:         0.3218800063        0.3048006383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.2641406453        1.6115607488       -2.8984662337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56745 E=    -119.921496486099     steps=  212 RMS= 0.76752E-02 Markov E=    -119.792076436407     t=     3428.7
guidesymopt> initial guidesym value for identity orientation=    -19.90713532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09156962    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42016757     iterations=    11 aa    -0.952363       -0.700274E-01   -0.995432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12247502     iterations=     8 aa     -1.88437        0.884574E-01     1.66351    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63295768     iterations=    13 aa      1.08326        0.910957E-01    -1.41791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63295768     iterations=    27 aa      2.80646        -1.19385         1.56579    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63295768     iterations=    14 aa     0.678540        -2.28951         1.07942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60880385     iterations=     7 aa    -0.316429        -2.41076       -0.948047    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18699197     iterations=     9 aa     0.118488       -0.982375E-01    0.856870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18699197     iterations=     7 aa     -3.02170        0.432831        0.189422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95561167     iterations=    10 aa     0.294691         1.59418         1.64799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18699197     iterations=    15 aa     -2.98775       -0.855750        0.228978    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63295768     iterations=    19 aa     0.797798        0.595270       -0.406096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60880385     iterations=     9 aa     0.352130         1.05497        -2.05322    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86874550     iterations=    10 aa    -0.842953        0.709278        -1.12057    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63295768     iterations=    22 aa      1.17790       -0.459534        -2.21668    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99326950     iterations=    13 aa     0.389935       -0.921245       -0.814342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73408182     iterations=    18 aa     0.595998        0.436593E-01    0.838838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60880385     iterations=    14 aa     0.820161        -2.12269       -0.460502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60880385     iterations=     8 aa    -0.697373        0.581238        0.147136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63295768     iterations=    19 aa    -0.193514        -2.23438        0.703508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42016757     iterations=    12 aa     0.336210         2.35816        0.853654    
guidesymopt> BEST orientation guidesym value     -20.99326950     for aa     0.3899348119       -0.9212450535       -0.8143416013     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.9214965     RMS=    0.7675233318E-02
guidesymcheck> mean and sd:         0.4293388894        0.4034103111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9750987411        1.9750987411       -3.3645295012
guidesymcheck> mean and sd:         0.4208252505        0.3705676226 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56746 E=    -118.566154432722     steps=   89 RMS= 0.77536E-02 Markov E=    -119.921496486099     t=     3428.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56747 E=    -119.481907589353     steps=   91 RMS= 0.74084E-02 Markov E=    -119.921496486099     t=     3428.8
guidesymopt> initial guidesym value for identity orientation=    -20.06498563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13347803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81996160     iterations=    14 aa    -0.420201         2.24121       -0.708894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22631749     iterations=    13 aa      2.03853        0.849668        -1.08100    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13347803     iterations=    13 aa    -0.485244E-01   -0.124212         1.34602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04512921     iterations=     8 aa     0.641873        -1.47306         1.84798    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81996160     iterations=    10 aa     0.386168       -0.904574       -0.783536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34787693     iterations=    24 aa      2.29490        0.138381        0.909051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29143277     iterations=     8 aa    -0.518010        0.187161        -2.22842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34787693     iterations=    11 aa      2.29993        0.719844         1.14180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34787693     iterations=    13 aa      2.12748       -0.563200        0.568171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20501623     iterations=    12 aa      1.54435       -0.564488         1.52467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10701438     iterations=     7 aa      1.63562        0.822694        0.790613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59145742     iterations=    13 aa     0.488847        -2.27542         1.00014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13347803     iterations=    12 aa     -2.02828         2.41927        0.192266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17028998     iterations=    12 aa      2.50189        -1.28939        -1.36788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80922191     iterations=     8 aa      2.15265        0.773258        0.216603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20501623     iterations=    16 aa     -1.07230        -1.25815        -1.55329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55931901     iterations=     7 aa    -0.115806         1.13425         1.14532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13695211     iterations=    11 aa      1.58147       -0.294922       -0.413290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59145742     iterations=    13 aa     -1.28805        0.909099         2.86381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22631749     iterations=    12 aa    -0.213659        -1.10440        0.167147    
guidesymopt> BEST orientation guidesym value     -20.81996160     for aa    -0.4202011545         2.241210218       -0.7088940928     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4819076     RMS=    0.7408394423E-02
guidesymcheck> mean and sd:         0.4401170437        0.3775641201 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7482084669        1.7482084669       -3.1479682480
guidesymcheck> mean and sd:         0.4443234837        0.3917336830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.9059082552        3.6541167222       -3.1479682480
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56748 E=    -120.177167911065     steps=  105 RMS= 0.66701E-02 Markov E=    -119.481907589353     t=     3428.9
guidesymopt> initial guidesym value for identity orientation=    -19.87827796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66352162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58017483     iterations=     8 aa     -1.65226        -1.41553       -0.834995E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16540453     iterations=     9 aa    -0.453661         1.98712         1.27483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39991792     iterations=     7 aa      2.17442       -0.660995E-01     2.23130    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66352162     iterations=    11 aa    -0.705252        -2.43016        -1.10983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58017483     iterations=    18 aa    -0.401626         1.12022         2.05297    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66352162     iterations=    23 aa    -0.666531        -2.43271        -1.09824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89526323     iterations=     5 aa      2.27261       -0.464107       -0.857665E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13253523     iterations=     7 aa      1.10003         1.18731         1.19656    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66352162     iterations=    12 aa     -1.75634        -2.16750        -1.35410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07884330     iterations=    11 aa    -0.380638E-01   -0.169580         1.91700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05793154     iterations=     9 aa     0.796372        -2.88116       -0.170770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03442136     iterations=     8 aa     -2.43588         1.64508        0.936503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11009384     iterations=     8 aa    -0.478757       -0.117371        -1.20982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39991792     iterations=    19 aa     -1.11694        -1.23059        -1.12967    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66352162     iterations=    15 aa    -0.684056        0.591987        0.261334E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17821458     iterations=     6 aa     -2.02029         1.74922         1.60770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58017483     iterations=    11 aa    -0.109607         1.09143         1.62235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47919946     iterations=    16 aa    -0.388181E-01    -1.05951        -1.59165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07884330     iterations=     6 aa    -0.143152       -0.400754E-01   -0.232617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94832928     iterations=    10 aa      1.45171        0.938837         1.39045    
guidesymopt> BEST orientation guidesym value     -20.66352162     for aa     -1.756344704        -2.167504325        -1.354103812     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1771679     RMS=    0.6670108249E-02
guidesymcheck> mean and sd:         0.5074151658        0.4910483721 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.1898866077        2.1898866077       -3.8121714365
      59        2.9495250901        2.9495250901       -3.4145371214
guidesymcheck> suggest replacing atom       59 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56749 E=     -119.3903639111 steps=   43 RMS= 0.61389E-02                               t=     3429.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56750 E=     -119.3110401563 steps=   75 RMS= 0.58956E-02                               t=     3429.0
guidesymcheck> mean and sd:         0.4725118946        0.4054856856 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.2992923193        5.2488174094       -3.4137575834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56751 E=    -119.530844768626     steps=  155 RMS= 0.70400E-02 Markov E=    -120.177167911065     t=     3429.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56752 E=    -119.150409573490     steps=  117 RMS= 0.66047E-02 Markov E=    -120.177167911065     t=     3429.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56753 E=    -118.952726923194     steps=  148 RMS= 0.66467E-02 Markov E=    -120.177167911065     t=     3429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56754 E=    -119.565910494341     steps=   98 RMS= 0.64939E-02 Markov E=    -120.177167911065     t=     3429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56755 E=    -119.478089684762     steps=  129 RMS= 0.60021E-02 Markov E=    -120.177167911065     t=     3429.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56756 E=    -119.050867346366     steps=  134 RMS= 0.67241E-02 Markov E=    -120.177167911065     t=     3429.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56757 E=    -118.272467048943     steps=  162 RMS= 0.76571E-02 Markov E=    -120.177167911065     t=     3429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56758 E=    -119.278306096181     steps=   98 RMS= 0.58410E-02 Markov E=    -120.177167911065     t=     3429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56759 E=    -119.333563004469     steps=  108 RMS= 0.68398E-02 Markov E=    -120.177167911065     t=     3429.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56760 E=    -120.468912138645     steps=   91 RMS= 0.68428E-02 Markov E=    -120.177167911065     t=     3429.7
guidesymopt> initial guidesym value for identity orientation=    -19.61785463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03342811    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79016272     iterations=     6 aa    -0.551287         2.26944         1.80233    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26572819     iterations=    16 aa      2.29517         1.75400        -1.43556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73001053     iterations=    12 aa     -2.04406         2.50298       -0.323835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92420900     iterations=    14 aa      1.17307        -3.04459       -0.791329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63050494     iterations=     7 aa     -1.74650         2.23824       -0.107308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76068021     iterations=     7 aa     0.245563        0.690623         1.61098    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50142645     iterations=    14 aa      2.25566        -1.77135         1.53880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26572819     iterations=    10 aa      1.03104        0.947351         2.80494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25787733     iterations=    15 aa     0.885691        -1.32057        0.865001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26572819     iterations=    10 aa      2.02132         1.93423        -1.39636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21770990     iterations=    12 aa     0.870301E-01     2.23061        0.757136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63050494     iterations=    11 aa     0.338527        0.229815         2.49460    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56202722     iterations=    15 aa     -1.05327       -0.300452         1.83560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25787733     iterations=     9 aa    -0.882148        -1.34720       -0.984485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76068021     iterations=    12 aa     -1.08380        -2.36330        0.599699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66766987     iterations=    11 aa    -0.441708        0.784082        0.929321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87803233     iterations=    10 aa    -0.229877         1.98465       -0.246197    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04922506     iterations=    13 aa     0.798915        0.884053         2.05191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87795330     iterations=     6 aa     -1.52922        0.676901E-01     1.92963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50142645     iterations=    11 aa     -1.98884       -0.894600       -0.418576    
guidesymopt> BEST orientation guidesym value     -20.56202722     for aa     -1.053267085       -0.3004515930         1.835596906     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4689121     RMS=    0.6842804713E-02
guidesymcheck> mean and sd:         0.4532437758        0.3670789504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8104917703        1.8104917703       -3.3925870596
guidesymcheck> mean and sd:         0.4582575070        0.3492257156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5981090343        2.9223920556       -3.7450119475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56761 E=    -119.616680777034     steps=   92 RMS= 0.72659E-02 Markov E=    -120.468912138645     t=     3429.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56762 E=    -119.957223566607     steps=   98 RMS= 0.79491E-02 Markov E=    -120.468912138645     t=     3429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56763 E=    -120.174198875127     steps=  129 RMS= 0.74278E-02 Markov E=    -120.468912138645     t=     3429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56764 E=    -120.422642100403     steps=   90 RMS= 0.71140E-02 Markov E=    -120.468912138645     t=     3430.0
guidesymopt> initial guidesym value for identity orientation=    -19.67611478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63254050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73891073     iterations=    12 aa     0.474010        -1.42450        -1.29899    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02806167     iterations=    13 aa     -3.22744        0.758196        0.158668E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73891073     iterations=     8 aa      1.37157         2.14020        -2.06827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07252908     iterations=    12 aa    -0.784314        -2.75583         1.39572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93287753     iterations=     8 aa     0.727740E-02     1.34451       -0.868228    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93205597     iterations=    12 aa      1.50174       -0.145256       -0.331843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22670754     iterations=    15 aa      1.10039        0.561533         2.32524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35560586     iterations=     9 aa    -0.466761E-01    -1.10083         1.23104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02806167     iterations=    10 aa      2.43426         1.77952        0.189974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62736121     iterations=    12 aa      2.35974        0.625887         1.01083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22670754     iterations=    11 aa     0.746285       -0.581496        0.278859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67740042     iterations=     8 aa     -1.31619        0.266663         2.23022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85990837     iterations=    14 aa    -0.823770       -0.943769         1.75663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62736121     iterations=    13 aa      1.67821        -1.45054        0.120583E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84615602     iterations=    18 aa    -0.326440        -1.11552         2.21439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19966267     iterations=    18 aa    -0.789516       -0.279444        -1.03606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19966267     iterations=    10 aa     -2.47709         1.63430         1.24499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93205597     iterations=    11 aa    -0.585860E-02     2.04079         2.17853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97217969     iterations=    15 aa      2.54027       -0.447907       -0.631373    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63254050     iterations=    12 aa     0.197177        0.971921         1.06134    
guidesymopt> BEST orientation guidesym value     -20.63254050     for aa     0.1971768468        0.9719208290         1.061338211     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4226421     RMS=    0.7113963769E-02
guidesymcheck> mean and sd:         0.4572054340        0.3969854352 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7089057446        1.7089057446       -3.6933428443
      43        2.0421340357        2.0421340357       -2.5366100951
guidesymcheck> suggest replacing atom       43 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56765 E=     -120.9193013119 steps=  144 RMS= 0.68862E-02                               t=     3430.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56766 E=     -118.8855852425 steps=   58 RMS= 0.71903E-02                               t=     3430.1
guidesymcheck> mean and sd:         0.4462010118        0.3634597701 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7807308551        2.2408235002       -3.6369553709
guidesymcheck> new minimum improves the energy from     -120.4226421     to     -120.9193013    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56767 E=    -120.667557183204     steps=   81 RMS= 0.51762E-02 Markov E=    -120.919301311892     t=     3430.2
guidesymopt> initial guidesym value for identity orientation=    -19.88203358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97223195    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53290233     iterations=    16 aa      1.08136       -0.213293        -1.78731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79394702     iterations=    13 aa      2.43679       -0.780816         1.16923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38024855     iterations=     9 aa      1.97468        0.909872       -0.468285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80553011     iterations=    15 aa     0.413054       -0.438196       -0.178541E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36849120     iterations=    15 aa      1.22950        0.186640         1.88689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21711416     iterations=    12 aa     0.675437         1.49775       -0.603940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09195632     iterations=    13 aa    -0.279115        0.765304       -0.211973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38024855     iterations=    15 aa      2.07872        0.707988       -0.585076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36849120     iterations=    14 aa      1.19860        0.475989E-01     1.69498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38024855     iterations=    14 aa      2.26038        0.189688       -0.850132    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53290233     iterations=    10 aa     -2.36961        0.599511        -1.07202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79851682     iterations=     8 aa      1.36092         1.40677        0.558385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36849120     iterations=    13 aa    -0.623223        -1.13510        -2.07545    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68681993     iterations=    11 aa     0.568668        -2.23035       -0.643537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97223195     iterations=     8 aa    -0.756696        0.856674E-01    -2.59890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93906518     iterations=    13 aa     0.869109E-01   -0.144187        -1.24527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21711416     iterations=    10 aa     -1.37475        -1.02569        -1.39412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93906518     iterations=    11 aa    -0.717609         2.95522       -0.192315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38024855     iterations=     8 aa     -1.16255        0.788929        -2.53314    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38024855     iterations=     9 aa      1.77915         1.20720       -0.279064    
guidesymopt> BEST orientation guidesym value     -20.68681993     for aa     0.5686682327        -2.230354145       -0.6435366812     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9193013     RMS=    0.5176167147E-02
guidesymcheck> mean and sd:         0.4606839873        0.3427300494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5300523650        1.5300523650       -3.6752262686
guidesymcheck> mean and sd:         0.4667603634        0.3741237966 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.6089154207        3.0044206383       -3.7698918382
      21        1.7821941264        2.3322839494       -3.1186868610
guidesymcheck> suggest replacing atom       21 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56768 E=     -120.4970158800 steps=   77 RMS= 0.74578E-02                               t=     3430.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56769 E=     -118.7761689004 steps=   70 RMS= 0.46817E-02                               t=     3430.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56770 E=    -118.751982370361     steps=   86 RMS= 0.79020E-02 Markov E=    -120.919301311892     t=     3430.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56771 E=    -120.774962205636     steps=   89 RMS= 0.59835E-02 Markov E=    -120.919301311892     t=     3430.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56772 E=    -120.813596813308     steps=   61 RMS= 0.69101E-02 Markov E=    -120.919301311892     t=     3430.4
guidesymopt> initial guidesym value for identity orientation=    -19.94484223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26737009    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75343456     iterations=    18 aa    -0.794766        0.454038        0.319272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27976961     iterations=    15 aa     0.701529         1.46549       -0.601657    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75343456     iterations=    18 aa      2.11014       -0.794878        0.358498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38637544     iterations=    14 aa     0.627321         2.07153        0.516178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90848448     iterations=     7 aa      2.57848        0.704675        -1.34111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69913452     iterations=     8 aa      1.11830       -0.343319        -1.87513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27976961     iterations=    15 aa     -2.55847       -0.776995         2.45628    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75343456     iterations=    13 aa    -0.998222       -0.625416         2.28215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87321212     iterations=     8 aa      2.03021        0.143069        -1.26173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19513547     iterations=    18 aa     0.152359         2.25658       -0.851668    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75343456     iterations=    17 aa      1.94385        -1.10742        0.188577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12762140     iterations=     8 aa     -2.01142       -0.835103       -0.990485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19513547     iterations=    13 aa     0.581562         2.26302        -1.03830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27976961     iterations=     9 aa      1.75452        0.715884        -1.67394    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75343456     iterations=    13 aa      2.01360       -0.987678        0.255562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69913452     iterations=    20 aa    -0.137411        -2.29079        0.859934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69913452     iterations=    23 aa     -1.96379       -0.936948       -0.337240    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83434899     iterations=     7 aa     -1.27533         1.25662        0.189706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69913452     iterations=    11 aa     -1.71609        -1.30856       -0.100233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27976961     iterations=    18 aa     -2.23909        0.134910         2.19641    
guidesymopt> BEST orientation guidesym value     -20.75343456     for aa      2.013596341       -0.9876781989        0.2555622336     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8135968     RMS=    0.6910066294E-02
guidesymcheck> mean and sd:         0.4552976169        0.3691492594 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.0246607651        2.0246607651       -3.5917908118
guidesymcheck> mean and sd:         0.4703311532        0.4044830073 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.7460813731        2.6538466833       -3.4396946468
      18        2.0559771094        3.0330694132       -3.7069536891
guidesymcheck> suggest replacing atom       18 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56773 E=     -119.6600373982 steps=   88 RMS= 0.76888E-02                               t=     3430.5
guidesymcheck> suggest replacing atom       31 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56774 E=     -120.2743663158 steps=  119 RMS= 0.68487E-02                               t=     3430.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56775 E=    -120.095486367600     steps=  125 RMS= 0.57929E-02 Markov E=    -120.813596813308     t=     3430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56776 E=    -120.793534818069     steps=   81 RMS= 0.79555E-02 Markov E=    -120.813596813308     t=     3430.7
guidesymopt> initial guidesym value for identity orientation=    -19.77184356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23197199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47475629     iterations=    10 aa    -0.368301       -0.963994        0.604394    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99222819     iterations=     8 aa      2.02086       -0.411864       -0.937708E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82709345     iterations=     6 aa    -0.839024         1.29519        0.483270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05919617     iterations=     9 aa    -0.835642        -2.32368       -0.755404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16231283     iterations=     8 aa     0.767544         1.43772       -0.674733    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.80574375     iterations=    18 aa     0.396302         1.09924        -2.17802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47475629     iterations=    14 aa     -1.18246        0.912819        -2.68585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17958120     iterations=    24 aa      1.08543       -0.665104E-01     1.49009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30027160     iterations=    14 aa     -2.42791        0.271130        -1.57127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89204368     iterations=     8 aa    -0.848248E-02   -0.238222        -2.74536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47475629     iterations=     7 aa    -0.373959       -0.961120        0.593266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02278469     iterations=    10 aa     0.892631         1.50557         1.42431    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80574375     iterations=    13 aa     0.450189         1.10064        -2.25152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50720235     iterations=     8 aa     -2.29632        0.194679       -0.934662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88705174     iterations=    16 aa      1.02104         2.34420        0.476584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30027160     iterations=     8 aa    -0.728623         1.10455         1.58746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30027160     iterations=    17 aa     0.283348        -2.00795        0.602382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30027160     iterations=    30 aa     0.500011        -1.99217        0.734124    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80574375     iterations=    13 aa      1.99971       -0.990003        0.288936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02278469     iterations=     8 aa     -1.24104        -1.12665        0.968250    
guidesymopt> BEST orientation guidesym value     -20.80574375     for aa      1.999706972       -0.9900026216        0.2889355666     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7935348     RMS=    0.7955457755E-02
guidesymcheck> mean and sd:         0.4134324005        0.3306224939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6548907829        1.6548907829       -3.5556221698
guidesymcheck> mean and sd:         0.4313771466        0.3663548667 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6548907829        2.7305521988       -3.6806296784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56777 E=    -120.187279941637     steps=   69 RMS= 0.54571E-02 Markov E=    -120.793534818069     t=     3430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56778 E=    -119.547818324473     steps=  103 RMS= 0.73702E-02 Markov E=    -120.793534818069     t=     3430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56779 E=    -120.959518768429     steps=  131 RMS= 0.70449E-02 Markov E=    -120.793534818069     t=     3430.9
guidesymopt> initial guidesym value for identity orientation=    -20.01939121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78285188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48987967     iterations=     8 aa     0.495768        -2.40104         1.08797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14142965     iterations=     8 aa    -0.374097E-01    -1.90807        -1.23865    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41642172     iterations=    12 aa     -1.06385       -0.205212        -1.14271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01474244     iterations=    15 aa     -1.90710        0.974025        -1.23345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20618189     iterations=    18 aa     -2.18094        0.905203        -1.72960    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78285188     iterations=    10 aa    -0.945830       -0.970930         2.70843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95273403     iterations=     8 aa      1.80396       -0.324679       -0.644306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45053675     iterations=    27 aa     -2.16364        0.583058        0.695319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45053675     iterations=    26 aa    -0.435327E-01     2.25837       -0.758714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23381889     iterations=    12 aa      2.01973        0.648523        -2.16148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12189501     iterations=    13 aa    -0.221489        -2.90073        0.697830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21316119     iterations=     8 aa      2.98660        0.330554       -0.632240E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85629806     iterations=    11 aa      2.13429        -1.29321         1.20132    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78285188     iterations=     9 aa     0.256922         1.09435        -1.99775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16679691     iterations=     9 aa     0.240349         2.84415        0.137929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11016095     iterations=    12 aa      1.00406        -1.30100        -1.13824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14142965     iterations=    10 aa      1.12024         1.58081        -2.26193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21316119     iterations=     8 aa    -0.819724         3.00368        0.219838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11016095     iterations=    11 aa     -1.51782        0.567953       -0.261715    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78285188     iterations=    15 aa      2.35028        0.193618        0.837847    
guidesymopt> BEST orientation guidesym value     -20.78285188     for aa     -1.929171723        -2.085255561        -1.417881241     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9595188     RMS=    0.7044924769E-02
guidesymcheck> mean and sd:         0.4349260916        0.3157909454 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4280849552        0.3303931919 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.5082663869        1.6360321774       -3.5186669587
      63        1.6400801313        1.7223691567       -3.7152809947
guidesymcheck> suggest replacing atom       63 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56780 E=     -119.6453074500 steps=   92 RMS= 0.68172E-02                               t=     3431.0
guidesymcheck> suggest replacing atom       43 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56781 E=     -119.3936796745 steps=   45 RMS= 0.78503E-02                               t=     3431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56782 E=    -119.925830304947     steps=   99 RMS= 0.66329E-02 Markov E=    -120.959518768429     t=     3431.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56783 E=    -120.977329691472     steps=   60 RMS= 0.74285E-02 Markov E=    -120.959518768429     t=     3431.1
guidesymopt> initial guidesym value for identity orientation=    -20.02774579    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32861678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32553791     iterations=     9 aa     -1.00980       -0.949813        -2.89730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89432016     iterations=     8 aa     0.295080         1.56194        0.921023    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37872466     iterations=    15 aa      1.92378         1.81165        -1.66182    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41919668     iterations=    10 aa     -2.19586         1.32857        -1.25024    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40603654     iterations=    10 aa     0.401829        0.777878        0.501644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09174473     iterations=    12 aa     0.484850       -0.150052        -1.10449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20958744     iterations=    10 aa      1.85234        0.798052        -2.00960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20958744     iterations=    19 aa     -2.33027       -0.241957        -2.29047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37872765     iterations=    20 aa      1.83868         1.10110       -0.294593    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74482145     iterations=    22 aa    -0.995202        0.135171         1.09223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37872466     iterations=    14 aa      1.20984       -0.133953         1.28168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16955565     iterations=    11 aa     0.367067        -1.53372        0.283539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32861678     iterations=    17 aa     -1.23648         2.92664        0.201545    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74482145     iterations=    13 aa     -1.01131       -0.887643         2.59701    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74482145     iterations=    13 aa     -1.01453       -0.874825         2.58257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25197173     iterations=    12 aa      1.86790         1.00811        0.181884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99470380     iterations=    14 aa     -1.08240        -1.14787         1.19815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06999529     iterations=    13 aa     0.731269        0.918867       -0.597008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37872466     iterations=    24 aa    -0.112609         2.12580       -0.845818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62180535     iterations=    19 aa     -1.25370       -0.175197         1.68923    
guidesymopt> BEST orientation guidesym value     -20.74482145     for aa    -0.9952021275        0.1351714149         1.092232020     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9773297     RMS=    0.7428545568E-02
guidesymcheck> mean and sd:         0.4562415583        0.3310163489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5566879912        1.5566879912       -3.7260264910
guidesymcheck> mean and sd:         0.4325648699        0.2871472075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56784 E=    -119.864539996585     steps=   70 RMS= 0.77675E-02 Markov E=    -120.977329691472     t=     3431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56785 E=    -120.243177269723     steps=  108 RMS= 0.62568E-02 Markov E=    -120.977329691472     t=     3431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56786 E=    -121.071320109638     steps=  125 RMS= 0.72779E-02 Markov E=    -120.977329691472     t=     3431.3
guidesymopt> initial guidesym value for identity orientation=    -20.14291920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46252877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28532753     iterations=    12 aa      1.49699       -0.800864E-01    -2.22925    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15485188     iterations=    10 aa     0.415388E-01     1.66994         2.16639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76715015     iterations=     8 aa     -1.83899         1.42706       -0.414953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37772263     iterations=    12 aa     0.141132        -1.09863         1.62724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94828055     iterations=     7 aa     -1.75540         1.09297         1.62965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28532753     iterations=     9 aa    -0.255679E-02     1.16843        0.580778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05135905     iterations=     9 aa     0.102008         2.08959        -2.04978    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66883118     iterations=    14 aa     0.597456         2.39162        -1.05883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13475039     iterations=     9 aa    -0.537004       -0.500511       -0.203918    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05135905     iterations=    19 aa      1.44407       -0.618223       -0.321625    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66883118     iterations=    18 aa     -1.47259       -0.817363        -3.23863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12188021     iterations=     8 aa     0.611054         2.68109        0.297048    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66883118     iterations=    15 aa     -1.22542         1.85781       -0.230138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37772263     iterations=    22 aa      2.07232        0.772877       -0.508189    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86185210     iterations=    10 aa    -0.805557        0.479423        0.295768    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.86185210     iterations=    17 aa      1.58623        -1.53754       -0.815111E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13475039     iterations=    14 aa    -0.853288        0.722067        -2.91306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37772263     iterations=    18 aa    -0.978999         2.29181         1.21713    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04453258     iterations=    12 aa    -0.662912       -0.189471        -1.69267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54234975     iterations=     8 aa     -2.20177       -0.700023       -0.530846    
guidesymopt> BEST orientation guidesym value     -20.86185210     for aa      1.586230600        -1.537539581       -0.8151105191E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0713201     RMS=    0.7277897076E-02
guidesymcheck> mean and sd:         0.4516529847        0.4390651673 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.1603526491        2.1603526491       -2.7141641152
      43        2.4307855958        2.4307855958       -3.6501718026
guidesymcheck> suggest replacing atom       43 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56787 E=     -119.6470625695 steps=   48 RMS= 0.53348E-02                               t=     3431.4
guidesymcheck> suggest replacing atom        7 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56788 E=     -120.6781052769 steps=   67 RMS= 0.59987E-02                               t=     3431.4
guidesymcheck> mean and sd:         0.4282334209        0.3643143963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.3150573809        3.2603614103       -3.1085038740
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56789 E=    -119.810742838959     steps=  127 RMS= 0.56250E-02 Markov E=    -121.071320109638     t=     3431.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56790 E=    -121.290614666623     steps=   66 RMS= 0.72589E-02 Markov E=    -121.071320109638     t=     3431.5
guidesymopt> initial guidesym value for identity orientation=    -20.19415362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54404704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85692433     iterations=     7 aa     -1.69389         1.21511       -0.324308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54404704     iterations=    10 aa    -0.135939        0.608166E-01   -0.868351    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95831561     iterations=    11 aa    -0.873302        -1.41157         3.02601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31049771     iterations=     8 aa      1.11542        0.646465        0.539487    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95831561     iterations=    10 aa     0.953137         1.12128        -2.72417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85692433     iterations=     9 aa     -1.84990        -1.38078         1.15429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69249330     iterations=    19 aa     0.221194        0.858739         1.05305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57671744     iterations=    21 aa     0.359847         2.20280        0.707344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31621277     iterations=    13 aa      1.76223         2.14956        0.167367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79680990     iterations=    11 aa     0.240443       -0.966395       -0.957673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31621277     iterations=    16 aa    -0.350961       -0.141700       -0.353283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57671744     iterations=    13 aa      2.18853        0.411784       -0.688145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54404704     iterations=    18 aa    -0.116400       -0.106533         1.45107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37628041     iterations=    11 aa     0.372333        -2.02084        0.680267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69249330     iterations=    11 aa      1.44912        -2.31226         1.20002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57671744     iterations=    12 aa     -1.13520        0.170649        -1.69760    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.95831561     iterations=     9 aa    -0.857977        0.506492        0.361088    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95831561     iterations=    16 aa     -1.08494       -0.777640         2.41292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01037418     iterations=    11 aa     0.554798         1.01783         2.50560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54404704     iterations=    15 aa     -3.27988       -0.195511       -0.107435E-01
guidesymopt> BEST orientation guidesym value     -20.95831561     for aa     -1.084943351       -0.7776401087         2.412922732     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2906147     RMS=    0.7258930029E-02
guidesymcheck> mean and sd:         0.3984417814        0.2949913026 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4425978964        0.4659921655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        3.2699148444        4.4976659060       -3.6967660729
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56791 E=    -120.670026214107     steps=   85 RMS= 0.72401E-02 Markov E=    -121.290614666623     t=     3431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56792 E=    -120.407828061568     steps=  130 RMS= 0.68233E-02 Markov E=    -121.290614666623     t=     3431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56793 E=    -121.401329286266     steps=   97 RMS= 0.52969E-02 Markov E=    -121.290614666623     t=     3431.8
guidesymopt> initial guidesym value for identity orientation=    -20.08163436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44721523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12334388     iterations=    11 aa    -0.110644        -1.55105        0.106929E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19426745     iterations=    11 aa     -2.11043         1.10736        -1.58529    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63168837     iterations=    18 aa     -1.27461        0.844469         3.10926    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72324590     iterations=     9 aa     -1.27127         1.78528       -0.183649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61272309     iterations=    19 aa     -1.08900        0.700787        -2.38408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42403301     iterations=     8 aa      1.35629        0.175504        -1.90426    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78731599     iterations=    20 aa    -0.728739        -2.39683        -1.18030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63168837     iterations=    16 aa     -2.42329        0.444198       -0.994702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61272309     iterations=    18 aa      1.38387         1.67752        0.142695    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78731599     iterations=    10 aa      1.94491         1.91241         1.40019    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78731599     iterations=    24 aa      2.21450         1.26328         1.23754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61272309     iterations=    14 aa     0.429033        -1.13539         2.12475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17938461     iterations=    13 aa     0.953495E-01     1.53390       -0.529177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08529309     iterations=    11 aa     0.182442        0.371615        0.210039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63168837     iterations=     9 aa     -1.27796        0.843050         3.11223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17444133     iterations=    23 aa     0.527804         1.41360        0.717772    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78731599     iterations=    11 aa     -1.01549        0.607504E-01     1.19757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61272309     iterations=     8 aa     0.790983         2.07126        0.508218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82438585     iterations=    13 aa      1.17262        0.398461         1.22331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20561511     iterations=    19 aa     0.831190         1.09064         1.15078    
guidesymopt> BEST orientation guidesym value     -20.78731599     for aa     -1.015491751        0.6075039960E-01     1.197571944     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4013293     RMS=    0.5296875223E-02
guidesymcheck> mean and sd:         0.4077670092        0.2833442494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3647390926        1.3647390926       -1.9928715190
guidesymcheck> mean and sd:         0.4713806281        0.4630812919 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.9100513391        2.6156576555       -2.5422847891
      43        2.7577966285        3.4000940043       -3.6703753675
guidesymcheck> suggest replacing atom       43 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56794 E=     -119.8996609857 steps=   56 RMS= 0.78204E-02                               t=     3431.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56795 E=     -121.0004143236 steps=   57 RMS= 0.72707E-02                               t=     3431.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56796 E=    -120.611616006006     steps=   97 RMS= 0.63069E-02 Markov E=    -121.401329286266     t=     3431.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56797 E=    -120.683782804289     steps=   65 RMS= 0.68692E-02 Markov E=    -121.401329286266     t=     3432.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56798 E=    -121.324289573331     steps=   74 RMS= 0.77755E-02 Markov E=    -121.401329286266     t=     3432.0
guidesymopt> initial guidesym value for identity orientation=    -20.21776878    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55098193    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97262589     iterations=    10 aa      1.64787         2.34832         1.50938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90555325     iterations=    22 aa    -0.513046        -1.09988        -2.19520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29444275     iterations=     8 aa     -1.52399       -0.520171         1.73519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79581891     iterations=    13 aa      2.32209       -0.722841        -1.14483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78926438     iterations=    11 aa     0.530635        0.742624        0.237173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36281846     iterations=    11 aa     0.420062         2.19343         2.25602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55098193     iterations=    10 aa    -0.469604E-01   -0.149394         1.82264    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79581891     iterations=     9 aa      2.18925        0.443201       -0.648070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36281846     iterations=     7 aa     -1.21384        -1.39724         1.60491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79581891     iterations=    10 aa      1.44711         1.60276        0.738697E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35721400     iterations=     8 aa      1.38265       -0.444114        -1.95602    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97262589     iterations=    13 aa      1.76458         2.18754         1.48603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79581891     iterations=    11 aa      2.30699       -0.860443        -1.19195    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97262589     iterations=    16 aa    -0.347582        0.951024       -0.919705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36281846     iterations=    15 aa     0.301849         2.27398         2.31041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44652505     iterations=    17 aa     0.250929       -0.388984         2.48301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36281846     iterations=     7 aa    -0.363993        -2.25785         2.26024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23905101     iterations=     9 aa     0.154420        -1.56380        0.163896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90555325     iterations=    16 aa     -2.01200        0.928134        0.406800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25775102     iterations=    12 aa      1.14734        -1.51910        -1.38567    
guidesymopt> BEST orientation guidesym value     -20.97262589     for aa    -0.3475818929        0.9510243199       -0.9197052808     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3242896     RMS=    0.7775450911E-02
guidesymcheck> mean and sd:         0.4020550353        0.2864974431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3959292706        1.3959292706       -1.9657744039
guidesymcheck> mean and sd:         0.4422015275        0.4285120395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.7372279448        3.2736746340       -3.5216441331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56799 E=    -119.151072406942     steps=   91 RMS= 0.73326E-02 Markov E=    -121.324289573331     t=     3432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56800 E=    -119.995814264693     steps=   81 RMS= 0.69710E-02 Markov E=    -121.324289573331     t=     3432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56801 E=    -121.324441443036     steps=   80 RMS= 0.73148E-02 Markov E=    -121.324289573331     t=     3432.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56802 E=    -119.896232019967     steps=  180 RMS= 0.63338E-02 Markov E=    -121.324441443036     t=     3432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56803 E=    -120.871264822844     steps=   62 RMS= 0.76349E-02 Markov E=    -121.324441443036     t=     3432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56804 E=    -120.856648912575     steps=   68 RMS= 0.61925E-02 Markov E=    -121.324441443036     t=     3432.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56805 E=    -121.325637429049     steps=   71 RMS= 0.61380E-02 Markov E=    -121.324441443036     t=     3432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56806 E=    -120.078306871959     steps=   88 RMS= 0.68389E-02 Markov E=    -121.325637429049     t=     3432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56807 E=    -120.499660786338     steps=  121 RMS= 0.71393E-02 Markov E=    -121.325637429049     t=     3432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56808 E=    -119.341440008335     steps=  164 RMS= 0.61475E-02 Markov E=    -121.325637429049     t=     3432.6
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56809 E=    -120.326391021453     steps=  103 RMS= 0.66213E-02 Markov E=    -121.325637429049     t=     3432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56810 E=    -119.923428518957     steps=   74 RMS= 0.65711E-02 Markov E=    -121.325637429049     t=     3432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56811 E=    -119.719596279848     steps=  167 RMS= 0.71061E-02 Markov E=    -121.325637429049     t=     3432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56812 E=    -120.073632716214     steps=   73 RMS= 0.68759E-02 Markov E=    -121.325637429049     t=     3432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56813 E=    -121.271568581019     steps=   84 RMS= 0.67143E-02 Markov E=    -121.325637429049     t=     3432.9
guidesymopt> initial guidesym value for identity orientation=    -20.11699749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46920284    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20285074     iterations=    10 aa     -2.07896        0.324943         2.07493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46920284     iterations=    11 aa    -0.136245       -0.328787E-01   -0.758559E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16913607     iterations=    11 aa     0.759845        -1.54661        -1.39680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17915248     iterations=    12 aa     -2.46656        0.516219       -0.401938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68872154     iterations=     6 aa    -0.492663         1.14541         2.35629    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75572064     iterations=    16 aa     -1.81520        -2.22492         1.51005    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75572064     iterations=    14 aa      1.06105       -0.530538E-01     1.36039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39711443     iterations=     8 aa    -0.673318        -1.89480       -0.150656E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16913607     iterations=    22 aa      1.52443        0.467898        0.804011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21697372     iterations=     8 aa    -0.466501        -1.51641       -0.713527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60894156     iterations=    11 aa     -1.09455        0.745046E-01    -1.52776    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39711443     iterations=    11 aa      1.45505       -0.346488E-01    -2.18756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17293795     iterations=    13 aa      1.94281       -0.255872         1.74234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20285074     iterations=    14 aa      1.12138        -1.26568         1.15582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28165477     iterations=    16 aa     0.515015         1.28375         1.52919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28165477     iterations=     8 aa    -0.891151        -1.87973         1.08014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60894156     iterations=    11 aa      2.24625        0.252076       -0.739564    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76009353     iterations=    20 aa    -0.534324        0.761555       -0.458187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21697372     iterations=    12 aa     -1.91853        0.395424         1.78366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75572064     iterations=    14 aa      2.03901         1.91312        -1.47892    
guidesymopt> BEST orientation guidesym value     -20.76009353     for aa    -0.5343244149        0.7615547617       -0.4581870215     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2715686     RMS=    0.6714263136E-02
guidesymcheck> mean and sd:         0.4277067405        0.2940143503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4987044753        1.4987044753       -2.2704678810
guidesymcheck> mean and sd:         0.4621315581        0.4151636553 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.9257965900        2.3793801191       -3.6142753954
       7        2.1991182419        2.9988510937       -2.4297950563
guidesymcheck> suggest replacing atom        7 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56814 E=     -121.0906878899 steps=   69 RMS= 0.60248E-02                               t=     3432.9
guidesymcheck> suggest replacing atom       43 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56815 E=     -120.7468481996 steps=   67 RMS= 0.79277E-02                               t=     3433.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56816 E=    -120.635200689503     steps=   64 RMS= 0.59371E-02 Markov E=    -121.271568581019     t=     3433.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56817 E=    -120.265775750968     steps=  114 RMS= 0.79672E-02 Markov E=    -121.271568581019     t=     3433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56818 E=    -120.791857970898     steps=   81 RMS= 0.63073E-02 Markov E=    -121.271568581019     t=     3433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56819 E=    -120.160649826879     steps=  142 RMS= 0.62869E-02 Markov E=    -121.271568581019     t=     3433.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56820 E=    -121.016458892359     steps=   50 RMS= 0.68064E-02 Markov E=    -121.271568581019     t=     3433.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56821 E=    -121.270916338520     steps=   74 RMS= 0.77629E-02 Markov E=    -121.271568581019     t=     3433.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56822 E=    -121.458521784071     steps=  139 RMS= 0.64899E-02 Markov E=    -121.270916338520     t=     3433.3
guidesymopt> initial guidesym value for identity orientation=    -19.97128031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79364572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08441548     iterations=    15 aa     0.904580E-01     1.73228        -1.27260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29551426     iterations=    13 aa    -0.479976         1.15060         1.25344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15888068     iterations=     8 aa      1.04653         1.50370         1.80864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38430706     iterations=    10 aa     -1.11735        0.876581        -2.13942    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79364572     iterations=     8 aa     -1.86048        -1.24477       -0.127582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38628221     iterations=    18 aa    -0.147137       -0.503242E-01    0.613976E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50472093     iterations=    15 aa     0.877774         2.29359       -0.916580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08441548     iterations=    15 aa     0.759688         1.76046        -1.76543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62812222     iterations=    12 aa      1.08459        0.797533         2.52628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38628221     iterations=    16 aa    -0.727749E-01   -0.159805         1.68558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62812222     iterations=    10 aa     -2.34948       -0.460551         1.04118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62812222     iterations=    10 aa     0.308684       -0.955860       -0.880439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25816678     iterations=     9 aa     -2.08743        0.904656         1.02929    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82427533     iterations=    12 aa      1.59271         2.42270         1.52910    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82427533     iterations=    18 aa     -1.09685       -0.187192         1.62988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79364572     iterations=     7 aa     0.350270E-01    -2.41112        0.903596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79364572     iterations=     8 aa     0.387269        0.849735        0.810342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30907716     iterations=    15 aa    -0.702947        -2.07191         1.05708    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82427533     iterations=     7 aa      2.31635        0.417852        0.986846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62812222     iterations=    19 aa      1.08633         2.29269        -1.26031    
guidesymopt> BEST orientation guidesym value     -20.82427533     for aa      1.592713374         2.422700683         1.529103837     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4585218     RMS=    0.6489868451E-02
guidesymcheck> mean and sd:         0.4516835271        0.4029404668 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.4606712269        2.4606712269       -3.6882184919
guidesymcheck> mean and sd:         0.4306222002        0.3021171978 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56823 E=    -121.006726275096     steps=  127 RMS= 0.67661E-02 Markov E=    -121.458521784071     t=     3433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56824 E=    -120.107857056450     steps=  147 RMS= 0.68873E-02 Markov E=    -121.458521784071     t=     3433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56825 E=    -119.817798169321     steps=   97 RMS= 0.62672E-02 Markov E=    -121.458521784071     t=     3433.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56826 E=    -119.575927051406     steps=   73 RMS= 0.75943E-02 Markov E=    -121.458521784071     t=     3433.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56827 E=    -119.448379099533     steps=  101 RMS= 0.68471E-02 Markov E=    -121.458521784071     t=     3433.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56828 E=    -120.175645582747     steps=  128 RMS= 0.68834E-02 Markov E=    -121.458521784071     t=     3433.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56829 E=    -120.203110327630     steps=   74 RMS= 0.61682E-02 Markov E=    -121.458521784071     t=     3433.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56830 E=    -120.896965889113     steps=   90 RMS= 0.75249E-02 Markov E=    -121.458521784071     t=     3433.9
guidesymopt> initial guidesym value for identity orientation=    -20.15481620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57674415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05848692     iterations=     8 aa     0.101985E-01    -2.35819       -0.919352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22831334     iterations=    10 aa    -0.669376        -1.28524         2.19350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30421493     iterations=    15 aa     0.499120         1.38022        0.714881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36368993     iterations=     6 aa    -0.549573E-03   -0.497281         1.87963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51973630     iterations=     9 aa     0.305168        -1.19551         1.44719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76680739     iterations=     9 aa    -0.194285        -1.06430         1.11944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37789438     iterations=     9 aa     0.967856         1.45708       -0.605149    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05848692     iterations=    15 aa    -0.651567        -2.40051        -1.15861    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05848692     iterations=    11 aa    -0.579751        -2.40296        -1.13540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04406056     iterations=    15 aa    -0.293085        -1.14309        -1.89481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76680739     iterations=    15 aa      1.11786         1.82011        0.291448    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05848692     iterations=    15 aa      1.14984        -1.88833       -0.351985    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05848692     iterations=     9 aa      2.25302         1.10900         1.19214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40794371     iterations=    10 aa     -1.58269         1.65928        -1.39587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29927623     iterations=    13 aa     0.242672        -1.95492        -1.79113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76680739     iterations=    13 aa     0.666034E-01    -1.14223         1.54522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04406056     iterations=    15 aa      1.09296        0.213117E-01     1.44311    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28540758     iterations=    12 aa     -1.79565       -0.808134        -1.92997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19004890     iterations=    12 aa      1.85732        -1.40047         1.48329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46258888     iterations=     8 aa     0.589661        0.357384        -1.16300    
guidesymopt> BEST orientation guidesym value     -21.05848692     for aa     0.1019849787E-01    -2.358187811       -0.9193515934     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8969659     RMS=    0.7524944768E-02
guidesymcheck> mean and sd:         0.4258343173        0.3898592892 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.9271105857        1.9271105857       -3.6188828446
       7        1.9668737496        1.9668737496       -2.9472859392
guidesymcheck> suggest replacing atom        7 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56831 E=     -120.2459937807 steps=   88 RMS= 0.77996E-02                               t=     3433.9
guidesymcheck> suggest replacing atom       43 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56832 E=     -120.6679988157 steps=  108 RMS= 0.74561E-02                               t=     3434.0
guidesymcheck> mean and sd:         0.4133797965        0.3359331278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4220990851        1.6749994396       -3.2236243013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56833 E=    -120.359909452987     steps=   76 RMS= 0.54360E-02 Markov E=    -120.896965889113     t=     3434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56834 E=    -120.790677946246     steps=   84 RMS= 0.38154E-02 Markov E=    -120.896965889113     t=     3434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56835 E=    -120.494414205621     steps=   72 RMS= 0.70296E-02 Markov E=    -120.896965889113     t=     3434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56836 E=    -120.915878671452     steps=  148 RMS= 0.69480E-02 Markov E=    -120.896965889113     t=     3434.2
guidesymopt> initial guidesym value for identity orientation=    -20.03022602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82281870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82281870     iterations=     9 aa     -1.87616        -1.23852       -0.118511    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82281870     iterations=    26 aa    -0.410410         1.07923         2.27240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12264327     iterations=    11 aa    -0.516433        0.570119         1.51755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48703559     iterations=    11 aa     0.211865         2.23481        0.700967    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20293600     iterations=     6 aa      1.77185        0.407326E-01    0.536244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48703559     iterations=     9 aa     0.698201        -1.08483         2.30710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81145247     iterations=    13 aa      1.95011        -1.06073        0.245056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50943599     iterations=    10 aa     0.481388       -0.506192        -2.06280    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82281870     iterations=     9 aa      2.16566        -1.98988         1.40102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33582933     iterations=     9 aa      3.00084       -0.682470       -0.244987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48703559     iterations=     9 aa     -1.10100         2.22886         1.23093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75715001     iterations=    14 aa     0.200019         2.31568       -0.985120    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82281870     iterations=    16 aa     0.190352        0.945548         1.25977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31817529     iterations=     8 aa      1.23497        -1.26566       -0.126980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16499899     iterations=    12 aa     -1.46996        0.615919       -0.514437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75715001     iterations=    23 aa      2.53166         1.57197        -1.58250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81145247     iterations=    11 aa      1.39616        -1.72013       -0.188318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33582933     iterations=    11 aa     -2.96866        -1.39163        0.150882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16499899     iterations=    11 aa    -0.171864        -2.22415        -2.22984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75715001     iterations=    14 aa     0.560216       -0.838468       -0.385358    
guidesymopt> BEST orientation guidesym value     -20.82281870     for aa     0.1903523527        0.9455480498         1.259767604     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9158787     RMS=    0.6948008502E-02
guidesymcheck> mean and sd:         0.4793011613        0.2877740060 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4843142238        0.3039462893 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56837 E=    -120.292263035131     steps=  116 RMS= 0.71707E-02 Markov E=    -120.915878671452     t=     3434.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56838 E=    -120.115066240825     steps=   94 RMS= 0.57154E-02 Markov E=    -120.915878671452     t=     3434.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56839 E=    -120.070996400176     steps=   64 RMS= 0.55038E-02 Markov E=    -120.915878671452     t=     3434.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56840 E=    -120.912716764620     steps=   64 RMS= 0.77708E-02 Markov E=    -120.915878671452     t=     3434.5
guidesymopt> initial guidesym value for identity orientation=    -20.03878575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85441287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14340213     iterations=    11 aa    -0.926352        -1.62356         1.68454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18691182     iterations=    11 aa     -1.77442        0.344624         2.58202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18122226     iterations=    10 aa    -0.143905         2.24496        0.516414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80293802     iterations=    10 aa    -0.426410        0.856011       -0.726276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80293802     iterations=    20 aa      2.02979         1.78595         1.35012    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85441287     iterations=     8 aa     0.996086       -0.193959        -1.62848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74240302     iterations=    23 aa     0.390855E-01    -1.09978        -1.38986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74240302     iterations=    25 aa     -2.31253       -0.535722         1.09400    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85441287     iterations=    12 aa     0.880414        0.262085       -0.742375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12521576     iterations=    11 aa     0.328311         3.10742        0.480844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14508682     iterations=     9 aa      1.80986        0.886019        0.741459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21648756     iterations=    15 aa     -1.41409       -0.423077         1.04786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18122226     iterations=    11 aa      1.85885         1.30299       -0.609223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12521576     iterations=    11 aa      2.41953         1.60447        0.307187    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74240302     iterations=    11 aa      2.50638         1.59278        -1.58438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22870972     iterations=     8 aa     -1.90724        0.531192        -1.58109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14340213     iterations=    13 aa     0.457665         2.03074         2.05583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37876115     iterations=    11 aa      2.80790         1.12241       -0.159843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18691182     iterations=    11 aa     0.322544         1.17906       -0.120272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06463090     iterations=    16 aa    -0.840051         2.03949        -2.18292    
guidesymopt> BEST orientation guidesym value     -20.85441287     for aa     0.8804141500        0.2620853439       -0.7423746893     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9127168     RMS=    0.7770821309E-02
guidesymcheck> mean and sd:         0.4743281467        0.2931350136 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4784562167        0.3050393650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56841 E=    -120.730854083356     steps=   74 RMS= 0.76662E-02 Markov E=    -120.912716764620     t=     3434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56842 E=    -120.578427920249     steps=   96 RMS= 0.70061E-02 Markov E=    -120.912716764620     t=     3434.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56843 E=    -120.448520948917     steps=  201 RMS= 0.62746E-02 Markov E=    -120.912716764620     t=     3434.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56844 E=    -119.720482760270     steps=   65 RMS= 0.76736E-02 Markov E=    -120.912716764620     t=     3434.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56845 E=    -120.741011340123     steps=   83 RMS= 0.49419E-02 Markov E=    -120.912716764620     t=     3434.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56846 E=    -119.203678749135     steps=  136 RMS= 0.78132E-02 Markov E=    -120.912716764620     t=     3434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56847 E=    -120.201983765059     steps=   76 RMS= 0.51412E-02 Markov E=    -120.912716764620     t=     3434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56848 E=    -119.325741162884     steps=   78 RMS= 0.67844E-02 Markov E=    -120.912716764620     t=     3435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56849 E=    -119.631559161300     steps=   95 RMS= 0.70172E-02 Markov E=    -120.912716764620     t=     3435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56850 E=    -120.913591443822     steps=   60 RMS= 0.76830E-02 Markov E=    -120.912716764620     t=     3435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56851 E=    -120.463638370725     steps=   66 RMS= 0.57238E-02 Markov E=    -120.913591443822     t=     3435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56852 E=    -119.165797616688     steps=   96 RMS= 0.79888E-02 Markov E=    -120.913591443822     t=     3435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56853 E=    -120.806824530569     steps=   93 RMS= 0.66469E-02 Markov E=    -120.913591443822     t=     3435.2
guidesymopt> initial guidesym value for identity orientation=    -20.25281962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68510944    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31203148     iterations=     9 aa    -0.712824         1.80782        -1.71484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11692136     iterations=    14 aa    -0.253554       -0.485661         2.65196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32172599     iterations=    12 aa      2.70022        0.651910       -0.131607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17641851     iterations=    12 aa      1.31317       -0.257257        0.420501E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32172599     iterations=     8 aa      1.62264         2.27987        0.234921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33778494     iterations=    16 aa      1.19241       -0.545669         1.00463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42818656     iterations=    18 aa     -2.73396        0.464385E-01   -0.444044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44494752     iterations=     8 aa     -1.86944        -2.64954        0.556536E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59846090     iterations=    11 aa      2.30136       -0.644786        -1.14940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44494752     iterations=     7 aa    -0.235490E-01   -0.104653        0.134804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11817445     iterations=     9 aa     0.649457       -0.350351E-02   -0.444873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24482717     iterations=    14 aa     0.647504        -1.36407         1.14145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95659099     iterations=     7 aa     -1.37339         2.13504        -1.21580    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73986606     iterations=    15 aa    -0.751743        -1.18583        -2.50158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42818656     iterations=     8 aa     0.509397        0.749442E-01    -1.06385    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73880427     iterations=    10 aa     0.409269        0.767878        0.290066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65107253     iterations=     8 aa     -1.41713         1.92978         1.56336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11817445     iterations=     9 aa     0.651445       -0.969469E-01   -0.719283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70683199     iterations=    27 aa      1.87969         1.92428         1.39319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24482717     iterations=    10 aa      1.80299       -0.689347         2.25945    
guidesymopt> BEST orientation guidesym value     -20.73986606     for aa    -0.7517433164        -1.185828709        -2.501583302     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8068245     RMS=    0.6646894033E-02
guidesymcheck> mean and sd:         0.4422879334        0.2857757172 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4641636345        1.4641636345       -3.5118751373
guidesymcheck> mean and sd:         0.4422363007        0.2726558665 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56854 E=    -119.422506350602     steps=  114 RMS= 0.64454E-02 Markov E=    -120.806824530569     t=     3435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56855 E=    -120.686770068827     steps=   70 RMS= 0.62919E-02 Markov E=    -120.806824530569     t=     3435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56856 E=    -120.293022110950     steps=   81 RMS= 0.70487E-02 Markov E=    -120.806824530569     t=     3435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56857 E=    -119.278783119810     steps=   92 RMS= 0.52137E-02 Markov E=    -120.806824530569     t=     3435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56858 E=    -120.011850457263     steps=   84 RMS= 0.47098E-02 Markov E=    -120.806824530569     t=     3435.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56859 E=    -120.332349616649     steps=  150 RMS= 0.74442E-02 Markov E=    -120.806824530569     t=     3435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56860 E=    -120.254752767943     steps=   98 RMS= 0.68849E-02 Markov E=    -120.806824530569     t=     3435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56861 E=    -120.217688172856     steps=  110 RMS= 0.60255E-02 Markov E=    -120.806824530569     t=     3435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56862 E=    -120.590173616735     steps=  127 RMS= 0.72878E-02 Markov E=    -120.806824530569     t=     3435.8
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56863 E=    -120.513996097867     steps=   92 RMS= 0.75335E-02 Markov E=    -120.806824530569     t=     3435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56864 E=    -120.363848575723     steps=   96 RMS= 0.68614E-02 Markov E=    -120.806824530569     t=     3435.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56865 E=    -120.682037084230     steps=   70 RMS= 0.77249E-02 Markov E=    -120.806824530569     t=     3435.9
guidesymopt> initial guidesym value for identity orientation=    -20.27984265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44048017    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48807009     iterations=     9 aa    -0.136219         2.29084        0.979381    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57560894     iterations=    14 aa      1.80194        -2.60032        -1.71787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26875792     iterations=    11 aa     -2.01148       -0.796627        -1.39366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30799489     iterations=     8 aa     -1.36534       -0.696079         1.32633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36597315     iterations=     9 aa      1.22367        -1.10333        0.973316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44048017     iterations=    10 aa    -0.105826       -0.402006E-01    -1.72467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23882081     iterations=     7 aa      1.12271       -0.709927E-01   -0.691524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13069131     iterations=    12 aa     -1.41483         1.18883         2.24124    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62943653     iterations=    14 aa     0.870440       -0.181099        -2.11360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35036130     iterations=     8 aa    -0.180176         1.70281        0.513704    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62943653     iterations=    13 aa    -0.591674E-01    -2.50250        0.562514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35036130     iterations=     7 aa     -1.99690        0.346661        -2.26970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53927283     iterations=    16 aa    -0.525147        -2.43299        -1.52519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48807009     iterations=    14 aa    -0.599876         2.31067         1.16772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57560894     iterations=    15 aa     -1.41835        0.767299        -2.66775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57560894     iterations=     8 aa     -1.41390        0.607456        -2.53219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48807009     iterations=    13 aa    -0.252911        -1.04505         1.03011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30799489     iterations=    13 aa      1.76705        0.490224        0.877470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35036130     iterations=    11 aa     0.265672        -1.46811        0.678201    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90618380     iterations=    16 aa    -0.748645         2.04847       -0.574959    
guidesymopt> BEST orientation guidesym value     -20.90618380     for aa    -0.7486449168         2.048473622       -0.5749586408     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6820371     RMS=    0.7724949342E-02
guidesymcheck> mean and sd:         0.4689283500        0.3553031325 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.6953269940        1.6953269940       -2.8864631367
      20        1.7761347329        1.7761347329       -3.4773237317
guidesymcheck> suggest replacing atom       20 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56866 E=     -119.7326493356 steps=   69 RMS= 0.77912E-02                               t=     3436.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56867 E=     -120.8873990627 steps=  120 RMS= 0.76125E-02                               t=     3436.0
guidesymcheck> mean and sd:         0.4505281918        0.3103449880 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.6820371     to     -120.8873991    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56868 E=    -120.888250922747     steps=   68 RMS= 0.60182E-02 Markov E=    -120.887399062739     t=     3436.1
guidesymopt> initial guidesym value for identity orientation=    -20.36605863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72490157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78036105     iterations=    11 aa     -1.44283         2.97409        -1.10857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51483475     iterations=    10 aa    -0.862062        -1.92330        0.465653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50498978     iterations=    12 aa    -0.876260E-01    -2.14661        -1.09440    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78036105     iterations=    23 aa      1.90180        -2.06092         1.04932    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78068238     iterations=    15 aa     0.465746E-01     2.22345        0.902238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23913314     iterations=    10 aa     -1.47414        0.624370         2.12174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41812847     iterations=    17 aa     0.186711        -3.24779       -0.557135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48325807     iterations=    12 aa      1.52762        0.131954        0.244934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41812847     iterations=    14 aa    -0.675069E-01   -0.426224         1.80693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53378770     iterations=    10 aa    -0.448483        -1.94975        0.598853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53947110     iterations=    23 aa     0.763403E-02     1.63651       -0.363225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53947110     iterations=    17 aa     0.580924        -1.40752        0.255534    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89072007     iterations=    10 aa     0.547344       -0.909779       -0.543734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78068238     iterations=    16 aa      2.04586        -1.63127        -1.51678    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89072007     iterations=    20 aa     0.574986         2.30834        -1.21492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41812847     iterations=    13 aa      2.32051         1.50930        0.410928E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66214174     iterations=    13 aa     0.118847        -1.10245         1.24147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41812847     iterations=     7 aa    -0.331845       -0.173152       -0.341363E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53378770     iterations=    15 aa     0.372601         1.15637        0.653612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23913314     iterations=    10 aa     -1.35105        -1.46149       -0.862812    
guidesymopt> BEST orientation guidesym value     -20.89072007     for aa     0.5749860142         2.308338602        -1.214919519     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8882509     RMS=    0.6018197647E-02
guidesymcheck> mean and sd:         0.4480837913        0.2966319693 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4545350515        0.3034691372 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56869 E=    -119.146070243399     steps=   80 RMS= 0.75340E-02 Markov E=    -120.888250922747     t=     3436.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56870 E=    -120.888224510123     steps=   74 RMS= 0.58419E-02 Markov E=    -120.888250922747     t=     3436.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56871 E=    -119.723444804556     steps=  116 RMS= 0.50928E-02 Markov E=    -120.888224510123     t=     3436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56872 E=    -119.485502554863     steps=   78 RMS= 0.68575E-02 Markov E=    -120.888224510123     t=     3436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56873 E=    -120.390081256010     steps=   93 RMS= 0.68569E-02 Markov E=    -120.888224510123     t=     3436.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56874 E=    -119.641034270811     steps=  203 RMS= 0.70670E-02 Markov E=    -120.888224510123     t=     3436.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56875 E=    -119.259217717356     steps=   98 RMS= 0.57561E-02 Markov E=    -120.888224510123     t=     3436.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56876 E=    -120.784286068807     steps=   99 RMS= 0.74443E-02 Markov E=    -120.888224510123     t=     3436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56877 E=    -119.013627558609     steps=  129 RMS= 0.72887E-02 Markov E=    -120.888224510123     t=     3436.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56878 E=    -120.470416678569     steps=   84 RMS= 0.77911E-02 Markov E=    -120.888224510123     t=     3436.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56879 E=    -119.521962446010     steps=  106 RMS= 0.61293E-02 Markov E=    -120.888224510123     t=     3436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56880 E=    -120.887482091444     steps=   52 RMS= 0.78812E-02 Markov E=    -120.888224510123     t=     3436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56881 E=    -119.875474226543     steps=   53 RMS= 0.65336E-02 Markov E=    -120.887482091444     t=     3436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56882 E=    -120.890039251169     steps=  112 RMS= 0.69171E-02 Markov E=    -120.887482091444     t=     3436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56883 E=    -120.573615817626     steps=   87 RMS= 0.73238E-02 Markov E=    -120.890039251169     t=     3437.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56884 E=    -120.125120046882     steps=   83 RMS= 0.57323E-02 Markov E=    -120.890039251169     t=     3437.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56885 E=    -120.793773074286     steps=  106 RMS= 0.79778E-02 Markov E=    -120.890039251169     t=     3437.1
guidesymopt> initial guidesym value for identity orientation=    -20.60941693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90281664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88645850     iterations=    11 aa      1.52316        -1.54037       -0.142820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53689565     iterations=     8 aa     0.660963       -0.264199       -0.866261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84592509     iterations=    17 aa     -2.07038        0.838032         1.92311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88645850     iterations=    15 aa      1.70956        -1.32483        0.879600E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74646911     iterations=    13 aa    -0.152231        0.550245E-01    -2.76867    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.57896395     iterations=    20 aa    -0.251153E-01     2.29787       -0.864626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85245148     iterations=    15 aa     0.939120         1.28313        -2.51303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84592509     iterations=    13 aa     0.204474E-02    -1.44418        0.390844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88645850     iterations=    11 aa     -1.02736        0.918931E-01     1.05758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51961670     iterations=     9 aa      1.58547       -0.498732       -0.649701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84592509     iterations=    12 aa     -1.57989       -0.520106        -1.62439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84592509     iterations=    12 aa    -0.997404E-01     1.72552        0.436255    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.57896395     iterations=    13 aa     0.659121E-01    -1.06766        -1.32706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90281664     iterations=     9 aa     -1.98997        -1.33239       -0.654572E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83725428     iterations=     8 aa      1.63032         1.33176       -0.405443E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87419289     iterations=    16 aa     -1.00333         2.11350         1.00847    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.57896395     iterations=     8 aa    -0.247766        -1.12954        -1.82127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87419289     iterations=    16 aa     -2.35832         1.34966         1.47857    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84592509     iterations=     8 aa      1.75858        0.755555        -1.33428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46768162     iterations=     6 aa      1.35323        0.629533        -1.72414    
guidesymopt> BEST orientation guidesym value     -21.57896395     for aa     0.6591213544E-01    -1.067664197        -1.327056916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7937731     RMS=    0.7977812504E-02
guidesymcheck> mean and sd:         0.3809977512        0.2959920939 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3734225657        0.2842959755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.2337025166        2.4483314659       -3.6944125356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56886 E=    -120.024476814846     steps=   88 RMS= 0.51519E-02 Markov E=    -120.793773074286     t=     3437.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56887 E=    -119.516773517472     steps=   87 RMS= 0.78768E-02 Markov E=    -120.793773074286     t=     3437.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56888 E=    -119.145116814044     steps=   64 RMS= 0.73625E-02 Markov E=    -120.793773074286     t=     3437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56889 E=    -119.662044123872     steps=   87 RMS= 0.65242E-02 Markov E=    -120.793773074286     t=     3437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56890 E=    -119.580959497125     steps=  120 RMS= 0.77271E-02 Markov E=    -120.793773074286     t=     3437.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56891 E=    -120.794257978350     steps=   76 RMS= 0.72959E-02 Markov E=    -120.793773074286     t=     3437.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56892 E=    -119.953388511817     steps=  108 RMS= 0.77060E-02 Markov E=    -120.794257978350     t=     3437.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56893 E=    -119.740514218955     steps=   88 RMS= 0.70354E-02 Markov E=    -120.794257978350     t=     3437.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56894 E=    -120.117152022556     steps=  150 RMS= 0.74825E-02 Markov E=    -120.794257978350     t=     3437.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56895 E=    -119.521736850584     steps=  101 RMS= 0.77013E-02 Markov E=    -120.794257978350     t=     3437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56896 E=    -120.198301015665     steps=   82 RMS= 0.69513E-02 Markov E=    -120.794257978350     t=     3437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56897 E=    -118.955590111624     steps=  156 RMS= 0.55818E-02 Markov E=    -120.794257978350     t=     3437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56898 E=    -119.951909059292     steps=   73 RMS= 0.59227E-02 Markov E=    -120.794257978350     t=     3437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56899 E=    -120.792736365946     steps=   61 RMS= 0.71506E-02 Markov E=    -120.794257978350     t=     3437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56900 E=    -120.506993715830     steps=   54 RMS= 0.76528E-02 Markov E=    -120.794257978350     t=     3437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56901 E=    -118.850246539855     steps=   84 RMS= 0.71200E-02 Markov E=    -120.794257978350     t=     3438.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56902 E=    -120.178897602150     steps=   59 RMS= 0.76863E-02 Markov E=    -120.794257978350     t=     3438.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56903 E=    -119.270515410404     steps=  111 RMS= 0.74671E-02 Markov E=    -120.794257978350     t=     3438.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56904 E=    -120.183658880321     steps=  141 RMS= 0.76259E-02 Markov E=    -120.794257978350     t=     3438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56905 E=    -120.672028356431     steps=  143 RMS= 0.75614E-02 Markov E=    -120.794257978350     t=     3438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56906 E=    -120.089891353742     steps=  109 RMS= 0.68306E-02 Markov E=    -120.794257978350     t=     3438.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56907 E=    -120.327416029080     steps=  127 RMS= 0.73456E-02 Markov E=    -120.794257978350     t=     3438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56908 E=    -120.792621056133     steps=   64 RMS= 0.74475E-02 Markov E=    -120.794257978350     t=     3438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56909 E=    -120.285737546583     steps=  106 RMS= 0.70514E-02 Markov E=    -120.792621056133     t=     3438.5
guidesymopt> initial guidesym value for identity orientation=    -20.99618777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17603447    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17603447     iterations=    10 aa     0.384102         3.02452        0.722776E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14770804     iterations=    10 aa    -0.354627         1.97803         1.12398    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18530272     iterations=    21 aa     -1.04837         2.32373         1.27370    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18530272     iterations=    17 aa     -1.06954        0.604538E-01    -1.45820    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.05881638     iterations=     9 aa     0.975800         1.21398         2.91709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14770804     iterations=    18 aa    -0.963333       -0.877137       -0.306368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18068598     iterations=     6 aa    -0.731261         1.65745        0.882875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80390608     iterations=     7 aa    -0.713010        -1.47798        0.733451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80390608     iterations=    15 aa     0.616241         1.48904        0.833176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14770804     iterations=    11 aa     -1.55137        0.781494        -2.25312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.33666262     iterations=    12 aa      2.32933        0.817202         1.10326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73019502     iterations=    14 aa     -1.35204        -1.44398        -1.07284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63704000     iterations=     9 aa    -0.549960       -0.748205         1.49927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81561999     iterations=    12 aa     -1.29721         1.11662        -1.29619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06667317     iterations=     9 aa     0.624353        0.496617       -0.596350E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18530272     iterations=    11 aa      1.25538         1.78694        0.247167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92140948     iterations=    18 aa     -3.02337        0.415441       -0.334747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23850041     iterations=    24 aa     0.909120        -2.07553         1.06850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65298224     iterations=     8 aa      1.03185         2.57762        0.876778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14770804     iterations=    10 aa    -0.814696         1.95131         1.38850    
guidesymopt> BEST orientation guidesym value     -22.05881638     for aa     0.9757996675         1.213980119         2.917089201     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2857375     RMS=    0.7051420833E-02
guidesymcheck> mean and sd:         0.3137123425        0.2499015010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.2012779976        1.2012779976       -3.5376944732
guidesymcheck> mean and sd:         0.3319913756        0.2861362801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.2872369980        2.4885149955       -3.5376944732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56910 E=    -120.956083539869     steps=  102 RMS= 0.72119E-02 Markov E=    -120.285737546583     t=     3438.5
guidesymopt> initial guidesym value for identity orientation=    -20.70564947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.94546530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43751699     iterations=    10 aa      2.45304        0.469136       -0.556868E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16624201     iterations=    13 aa     0.233626        -2.40251       -0.768123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69643723     iterations=     7 aa     -1.26717        -1.52024         1.56231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96647050     iterations=    15 aa     -2.44284        0.621216       -0.851265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77236434     iterations=    14 aa    -0.240991        -2.34578         1.44370    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.94546530     iterations=    19 aa      1.13302        0.629857         2.33217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96033019     iterations=    12 aa     -1.85126         2.01061         1.44937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80476302     iterations=    16 aa    -0.701826         1.33349        0.391325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16624201     iterations=    11 aa     -2.17979        -1.99351        -1.34271    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94020967     iterations=    19 aa      1.48220        -1.92114         1.29276    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.94546530     iterations=    18 aa     -2.17311        0.505539        0.640688    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.94546530     iterations=    13 aa     -2.34296       -0.463620         1.06956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96647050     iterations=    10 aa    -0.181750E-01    -2.51213        0.834712    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.94546530     iterations=    10 aa     0.530826         2.33401        -1.07939    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.94546530     iterations=     9 aa    -0.966118         1.95504       -0.364960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89987098     iterations=    13 aa     0.684079        -1.37407         1.05759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16624201     iterations=    11 aa     0.194665         1.01189        -1.95681    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94020967     iterations=    10 aa     -2.17808       -0.551951       -0.940125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77236434     iterations=    14 aa     -1.16684         2.12445        -1.52870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92302752     iterations=    12 aa     -2.30552        -2.31095        0.688126E-01
guidesymopt> BEST orientation guidesym value     -21.94546530     for aa      1.133019205        0.6298574681         2.332169029     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9560835     RMS=    0.7211948036E-02
guidesymcheck> mean and sd:         0.3038328143        0.2412563261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.0750668831        1.0750668831       -3.6164704933
guidesymcheck> mean and sd:         0.3299541030        0.2948364792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3529066079        2.4279734910       -3.6164704933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56911 E=    -121.032948338975     steps=   81 RMS= 0.79651E-02 Markov E=    -120.956083539869     t=     3438.6
guidesymopt> initial guidesym value for identity orientation=    -20.74392043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.02618657    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.02618657     iterations=    21 aa     -2.21642        0.401115        0.659007    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63345822     iterations=    11 aa     0.756055        -1.47634        0.673218    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93793501     iterations=     9 aa     -1.31879         2.17638         1.28922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38873055     iterations=     8 aa     -1.26091         1.93583         2.12694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09272664     iterations=    13 aa     0.312628E-02    0.945011         1.48891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61424505     iterations=     7 aa     0.533672         2.64071        0.846852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56816400     iterations=     9 aa      1.98244       -0.760498       -0.263313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81259533     iterations=     8 aa      2.18236        0.440253         2.11704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61424505     iterations=    10 aa     0.292588E-02   -0.905790         2.43739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66769545     iterations=    19 aa      1.15895         1.34493         1.58093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48960973     iterations=     9 aa     -1.71413       -0.583031E-01   -0.425837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89550696     iterations=    10 aa    -0.425493E-01    0.252593         1.55980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24033692     iterations=    12 aa      1.91987        -1.09565        0.243801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65308386     iterations=    10 aa    -0.148855        -1.05536        0.239567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09272664     iterations=     8 aa     -2.09780       -0.974919       -0.345241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60223360     iterations=    12 aa     0.815255         1.53963       -0.453745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09272664     iterations=    17 aa    -0.423007        -2.33615        0.628352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75724175     iterations=     8 aa    -0.915741        0.530336       -0.257311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24033692     iterations=    12 aa    -0.275528        0.948837        -1.01644    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66769545     iterations=    10 aa     -1.61884       -0.934875E-01    0.348170    
guidesymopt> BEST orientation guidesym value     -22.02618657     for aa     -2.216418210        0.4011149983        0.6590073647     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0329483     RMS=    0.7965094504E-02
guidesymcheck> mean and sd:         0.3167318334        0.2947011636 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3026007785        0.2629152600 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56912 E=    -119.947020508952     steps=  164 RMS= 0.71040E-02 Markov E=    -121.032948338975     t=     3438.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56913 E=    -121.131175848258     steps=   79 RMS= 0.72660E-02 Markov E=    -121.032948338975     t=     3438.8
guidesymopt> initial guidesym value for identity orientation=    -20.73004325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09571846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68194146     iterations=    11 aa      1.67962       -0.553271        0.823243E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57866150     iterations=     9 aa     0.253825         1.65376       -0.186516E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09571846     iterations=    27 aa     0.444338        -2.45806        0.937985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63688670     iterations=    10 aa     0.653846        -1.48510        -2.30790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09571846     iterations=    17 aa     -1.79657         2.35173        -1.33675    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26458498     iterations=    18 aa    -0.671413E-01    -2.33730       -0.922120    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.04857418     iterations=    10 aa     0.121539         2.34520       -0.929697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50652490     iterations=    11 aa      1.38633        -1.02612        -1.51458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65558918     iterations=     6 aa    -0.382147       -0.981181       -0.235452    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65943761     iterations=    11 aa     0.415905        -1.36424        0.188076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89474518     iterations=    16 aa      2.18685        -1.19357        -1.58691    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76530186     iterations=    17 aa    -0.104361        0.317355E-01    -2.89219    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09571846     iterations=    22 aa     -1.51219        -1.71695        0.713245E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51483044     iterations=     7 aa      1.00674        -2.54293        0.428245E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50652490     iterations=    12 aa    -0.789050E-01     1.90276         1.93815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57866150     iterations=     9 aa     -2.02632        0.124145        -2.24222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85134404     iterations=     9 aa     -1.00769        -2.79658        0.385386E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09571846     iterations=    19 aa     0.376982E-02    0.944282         1.46793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45139949     iterations=    16 aa      1.12959         1.66049       -0.869415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91976933     iterations=    17 aa    -0.226368       -0.978758        0.888822    
guidesymopt> BEST orientation guidesym value     -22.04857418     for aa     0.1215393682         2.345197065       -0.9296965147     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1311758     RMS=    0.7266027100E-02
guidesymcheck> mean and sd:         0.3203074184        0.3117640093 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2994026773        0.2694032132 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56914 E=    -120.169166323846     steps=   78 RMS= 0.42419E-02 Markov E=    -121.131175848258     t=     3438.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56915 E=    -121.122594710274     steps=   58 RMS= 0.62442E-02 Markov E=    -121.131175848258     t=     3438.9
guidesymopt> initial guidesym value for identity orientation=    -20.68259866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81088264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97817849     iterations=    11 aa    -0.153848        -2.45525        0.680436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85426312     iterations=    12 aa     0.807827       -0.909204         2.61883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84106286     iterations=    10 aa     0.979465        0.501881       -0.960395    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93366879     iterations=    11 aa     -1.34779       -0.235475         2.15882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68931044     iterations=     8 aa      1.40457        -1.27104       -0.414204    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97817849     iterations=    17 aa     -2.48719        0.795918       -0.973790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48132114     iterations=    10 aa     -1.79485        0.974301       -0.937969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81088264     iterations=     8 aa     0.127077        0.157439       -0.427943    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25000093     iterations=    11 aa     -1.09506       -0.390376E-01     1.44657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84061731     iterations=     9 aa     0.692340        -1.07865         2.32474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68931044     iterations=     6 aa      1.90529        0.638035         1.01464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63225361     iterations=    18 aa     -1.55114        -1.25719        -1.78430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97817849     iterations=    15 aa     -2.05974        -1.16018       -0.268394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36273651     iterations=     6 aa      1.41264       -0.224873         1.98502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81921003     iterations=     9 aa    -0.671050        -1.09830        0.134585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84106286     iterations=     8 aa     0.828591        0.677222       -0.579761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84106286     iterations=    10 aa      1.33841       -0.641511        -2.53485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85426312     iterations=    16 aa    -0.297329       -0.828226        0.673677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43161713     iterations=     6 aa      1.88684         1.05809         1.70009    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25000093     iterations=    14 aa     -1.60401        -2.13563        -1.43497    
guidesymopt> BEST orientation guidesym value     -21.25000093     for aa     -1.604014340        -2.135625083        -1.434974460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1225947     RMS=    0.6244229809E-02
guidesymcheck> mean and sd:         0.4538566849        0.3944943969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9498324408        1.9498324408       -3.3770475701
guidesymcheck> mean and sd:         0.4537979830        0.3681239240 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56916 E=    -120.350709920304     steps=  105 RMS= 0.59673E-02 Markov E=    -121.122594710274     t=     3439.0
guidesymopt> initial guidesym value for identity orientation=    -20.72072771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01775580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60524933     iterations=    13 aa     0.895085         1.59418        -1.01264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93146353     iterations=    12 aa     -1.37046         2.04126         1.30257    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00883028     iterations=     8 aa    -0.773843        0.965256         2.71212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58857077     iterations=    11 aa      1.03947        -1.15711        -1.12058    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.53024090     iterations=     7 aa     0.766808       -0.615519        0.137180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01775580     iterations=    14 aa      2.31777       -0.896251E-01    0.676260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55032068     iterations=     8 aa    -0.326541         1.53798        -1.68398    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58857077     iterations=     9 aa     0.213935        -1.85168        -2.02872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49946535     iterations=     9 aa      1.18992        -1.35210        -1.48698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58512528     iterations=     7 aa     -1.27975       -0.995145        -1.21345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01775580     iterations=    14 aa     -2.79811        -1.50859        -1.43693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92018286     iterations=     8 aa     -3.02053        0.784847       -0.302763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71150751     iterations=     9 aa      1.63283       -0.852243        0.913408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93146353     iterations=    16 aa    -0.743621         2.19357         1.06008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44040790     iterations=    10 aa    -0.290482         1.38780        -2.56521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01775580     iterations=    10 aa    -0.138989        -2.43335       -0.976535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26168102     iterations=     8 aa    -0.908261E-01   -0.487173        -1.02932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92018286     iterations=    10 aa     -2.27088        -1.92316       -0.158839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44040790     iterations=     7 aa    -0.522969        -1.06709         1.85539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74355058     iterations=    11 aa      2.29722        0.240981        -2.48776    
guidesymopt> BEST orientation guidesym value     -21.53024090     for aa     0.7668084912       -0.6155185902        0.1371796724     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3507099     RMS=    0.5967298155E-02
guidesymcheck> mean and sd:         0.3681628886        0.2966789992 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.2769055077        1.2769055077       -3.6212627109
guidesymcheck> mean and sd:         0.3981325794        0.3949416970 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2302068490        2.9160838792       -3.3272776105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56917 E=    -120.077454835961     steps=  103 RMS= 0.74943E-02 Markov E=    -120.350709920304     t=     3439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56918 E=    -120.515536908469     steps=  106 RMS= 0.73455E-02 Markov E=    -120.350709920304     t=     3439.2
guidesymopt> initial guidesym value for identity orientation=    -20.60072520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00945799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90755241     iterations=    26 aa     0.323147       -0.193221        -3.52301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54570985     iterations=    14 aa      1.26509        -1.13956        0.765503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93180050     iterations=    14 aa     -1.49179         2.07863         1.29579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58807381     iterations=    11 aa     -1.30877       -0.964228        -1.28230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46880184     iterations=     7 aa     -2.77985       -0.643845        -1.23562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54172352     iterations=    18 aa    -0.280923         1.71060         2.42430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54570985     iterations=     8 aa    -0.111322        -1.67692       -0.604655    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00945799     iterations=    18 aa     0.113752        -2.28276       -0.862721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54570985     iterations=    22 aa     0.587524E-01     1.52406       -0.594833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58807381     iterations=    10 aa      1.26633        -1.12789         1.53048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62095094     iterations=    13 aa    -0.823447        0.756433        -2.52074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41758298     iterations=     9 aa      1.93408        0.387308         1.31832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65096008     iterations=     9 aa    -0.605125        -2.20252         1.94903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89479120     iterations=    10 aa     0.209668        -2.22250        0.796615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93180050     iterations=    17 aa     -1.02514       -0.232148        -1.27223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54172352     iterations=     7 aa     -1.13042         2.06977        -1.63075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93180050     iterations=    14 aa    -0.384391       -0.905238        0.461299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93180050     iterations=     8 aa     -1.02818         2.22038         1.14633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39186366     iterations=     7 aa      1.42558         1.59720         2.17962    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05038244     iterations=    11 aa     0.453456        0.755657        0.495590    
guidesymopt> BEST orientation guidesym value     -21.05038244     for aa     0.4534557276        0.7556565770        0.4955900105     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5155369     RMS=    0.7345450374E-02
guidesymcheck> mean and sd:         0.4807100901        0.4167687533 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.5716462909        2.5716462909       -3.6692047910
guidesymcheck> mean and sd:         0.4959348389        0.4134708615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9374660222        4.5091123132       -3.6692047910
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56919 E=    -119.315533780308     steps=   71 RMS= 0.73566E-02 Markov E=    -120.515536908469     t=     3439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56920 E=    -120.493736823937     steps=   87 RMS= 0.71288E-02 Markov E=    -120.515536908469     t=     3439.3
guidesymopt> initial guidesym value for identity orientation=    -20.57590709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02471510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75336544     iterations=     9 aa    -0.967119        0.766913E-01    -2.26663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52667325     iterations=     5 aa    -0.851265E-01    -1.67123         1.62544    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05033121     iterations=    12 aa      1.13088        -1.88026       -0.273243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74479405     iterations=    14 aa      1.35967        0.547806        0.940046    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05033121     iterations=    12 aa      1.92347        -1.06568        0.318802    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.83001181     iterations=     7 aa      1.11628        0.384915         1.99300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27536276     iterations=    12 aa     -1.41163        -1.96748        0.993746    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.83001181     iterations=    14 aa     -2.05430        -1.75491         1.42023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51751273     iterations=    15 aa     0.486888E-01     1.64135        0.177850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05033121     iterations=    15 aa     -3.11780       -0.933978        -1.49469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77436974     iterations=     8 aa     0.136745        -1.00530         2.08393    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.83001181     iterations=    20 aa     0.776050         2.34350        -1.17475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05033121     iterations=    12 aa     -1.11270       -0.426944         2.09203    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.83001181     iterations=    13 aa     -1.15119        -1.01694        -2.89969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04291336     iterations=    10 aa     -1.45519       -0.175346        -1.46711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67459319     iterations=    15 aa     0.247506         1.59267        -1.60310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66362310     iterations=    18 aa    -0.531201         1.40894        0.802747E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59603603     iterations=     8 aa     0.711433         1.00793         1.17404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31627076     iterations=    16 aa      1.07644       -0.603846         1.80288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77436974     iterations=     9 aa     0.651892        -1.05115         2.82317    
guidesymopt> BEST orientation guidesym value     -21.83001181     for aa     -2.054296099        -1.754910730         1.420225839     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4937368     RMS=    0.7128761516E-02
guidesymcheck> mean and sd:         0.3799801406        0.3831769050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9246838261        1.9246838261       -3.5061908130
guidesymcheck> mean and sd:         0.3424848541        0.3126036910 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.3088391262        1.4073435720       -3.2764959366
      18        1.3364548961        1.5247591167       -3.4819284288
guidesymcheck> suggest replacing atom       18 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56921 E=     -119.8839057079 steps=   89 RMS= 0.68521E-02                               t=     3439.4
guidesymcheck> suggest replacing atom       21 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56922 E=     -119.8926076470 steps=   81 RMS= 0.78165E-02                               t=     3439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56923 E=    -120.005898993282     steps=   63 RMS= 0.55175E-02 Markov E=    -120.493736823937     t=     3439.5
guidesymopt> initial guidesym value for identity orientation=    -20.71632162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86202003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62356374     iterations=     8 aa    -0.175280E-01    -1.07757        0.378567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81534642     iterations=    19 aa     -2.28822         1.59901         1.23773    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78830280     iterations=     9 aa      1.17160         1.28452        -1.19848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81489263     iterations=    14 aa    -0.934995        -1.48630        -1.36170    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.95085878     iterations=    12 aa      1.26310         2.23364        -1.29820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12697447     iterations=    10 aa    -0.571548        0.809167       -0.413101    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.95085878     iterations=    10 aa    -0.629434E-01     2.29630       -0.817981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95519659     iterations=    11 aa     0.102450        -1.11658         1.46799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82526806     iterations=    10 aa     -2.72459        -1.24458       -0.173017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97162934     iterations=    13 aa      1.98807        0.209534        -1.15718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16244473     iterations=     8 aa     0.288551        -2.49196        0.856234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70181361     iterations=    10 aa      1.43783         1.17798         1.32862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95519659     iterations=    12 aa    -0.405819       -0.942856        0.570271    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.95085878     iterations=    11 aa     -2.23447        0.367235        0.713276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59320422     iterations=     9 aa      1.67062       -0.508379        0.687390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94164224     iterations=    13 aa      1.31350       -0.906500        -2.57425    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12697447     iterations=    18 aa      1.65455        -1.38694        0.382442E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58580826     iterations=     9 aa     0.160344E-01    -1.27787         2.46473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12697447     iterations=    17 aa      1.24241        -1.78008       -0.265681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78830280     iterations=     9 aa     0.488008        -1.48129        0.428651    
guidesymopt> BEST orientation guidesym value     -21.95085878     for aa     -2.234465066        0.3672346004        0.7132761198     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0058990     RMS=    0.5517528355E-02
guidesymcheck> mean and sd:         0.3237907231        0.3009578481 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3054668027        1.3054668027       -3.6114443368
guidesymcheck> mean and sd:         0.3058229002        0.2636357865 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56924 E=    -119.323435787898     steps=  166 RMS= 0.64531E-02 Markov E=    -120.005898993282     t=     3439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56925 E=    -120.466142499953     steps=  146 RMS= 0.74613E-02 Markov E=    -120.005898993282     t=     3439.7
guidesymopt> initial guidesym value for identity orientation=    -20.33197366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.15089421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92551659     iterations=     5 aa     0.518725        -1.13379         2.01919    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.15089421     iterations=    14 aa      3.14852        0.865742        -1.52313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56044064     iterations=     8 aa    -0.159234        -2.94236        0.250017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39482088     iterations=    10 aa     0.392230        0.304291        -2.36658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67128846     iterations=     7 aa    -0.200708       -0.836004        0.975652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77469557     iterations=     5 aa     0.134558         1.10268        -1.93602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53835169     iterations=    14 aa     0.261099       -0.517191E-03    0.369326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56044064     iterations=    16 aa     -2.37677         1.97836       -0.386789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68177293     iterations=    10 aa     -2.06663        0.914066E-01     2.14006    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.15089421     iterations=    13 aa     -1.76824        -2.28745         1.52845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30925490     iterations=    15 aa      1.38080        -1.71716         1.48581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56807884     iterations=    15 aa    -0.617462         1.05354       -0.629858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61528943     iterations=    15 aa      1.82793        0.522696       -0.991015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70647270     iterations=     9 aa      2.04130        0.978068        0.935797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61798645     iterations=    13 aa    -0.840395         1.04932        0.419931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57808446     iterations=    10 aa    -0.590837        0.574941         2.44110    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.15089421     iterations=     9 aa     0.544537       -0.821973       -0.349923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45958488     iterations=    11 aa     -1.98338        0.786123       -0.698342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77469557     iterations=     8 aa    -0.991203       -0.152658E-01     1.20047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77469557     iterations=     9 aa     0.697503E-01    -2.40287       -0.946444    
guidesymopt> BEST orientation guidesym value     -22.15089421     for aa      1.105914791        0.9988750657E-01     1.610637142     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4661425     RMS=    0.7461326284E-02
guidesymcheck> mean and sd:         0.2649081334        0.2604394906 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2643413325        0.2508407576 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56926 E=    -120.398141399585     steps=  145 RMS= 0.73557E-02 Markov E=    -120.466142499953     t=     3439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56927 E=    -120.659646614237     steps=   98 RMS= 0.79043E-02 Markov E=    -120.466142499953     t=     3439.9
guidesymopt> initial guidesym value for identity orientation=    -20.16965068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.15286696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41860605     iterations=     8 aa     -2.14186         2.17406        0.359873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61963169     iterations=    14 aa     -1.15328        -1.98116        0.150402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49954120     iterations=    13 aa     -1.56646        -1.40444         1.07521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61963169     iterations=     7 aa      1.55485        -2.17066         1.16811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24502588     iterations=    16 aa    -0.308864        0.745472        -2.98731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45231374     iterations=     5 aa      1.44926        0.184250        0.332568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61963169     iterations=    13 aa    -0.797594        -2.16810        0.329952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24502588     iterations=    12 aa      1.32117        -2.68088       -0.803839    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.15286696     iterations=    11 aa     0.580234       -0.774725       -0.226648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22463168     iterations=    12 aa      1.86403         1.46214        0.606434    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.15286696     iterations=    14 aa     -2.01102        0.912779        0.428143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64549280     iterations=    11 aa    -0.915344        0.384753        0.342876    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60455036     iterations=     8 aa     -1.27248        0.316912E-01     1.12317    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60848854     iterations=    14 aa    -0.847088        -1.42111       -0.931829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44626906     iterations=    12 aa     0.867430         1.65749       -0.155998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64549280     iterations=     9 aa    -0.121331         1.10906        -1.59359    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.15286696     iterations=    17 aa     0.410618         2.34616        -1.00765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64549280     iterations=    11 aa    -0.638311        0.771028       -0.539667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61963169     iterations=     9 aa     0.558851        0.645765       -0.778099E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41860605     iterations=     8 aa      2.42707        -2.03039       -0.381903    
guidesymopt> BEST orientation guidesym value     -22.15286696     for aa     0.5802341333       -0.7747246161       -0.2266476043     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6596466     RMS=    0.7904326836E-02
guidesymcheck> mean and sd:         0.2948653809        0.3802679503 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.5184441553        2.5184441553       -3.1006152808
guidesymcheck> mean and sd:         0.2682228288        0.2738587721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.2961885754        1.5219883472       -2.6374849327
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56928 E=    -119.275024946440     steps=   91 RMS= 0.60739E-02 Markov E=    -120.659646614237     t=     3439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56929 E=    -119.116283477821     steps=   58 RMS= 0.77215E-02 Markov E=    -120.659646614237     t=     3440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56930 E=    -120.662101386605     steps=   73 RMS= 0.70046E-02 Markov E=    -120.659646614237     t=     3440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56931 E=    -119.757076795818     steps=   87 RMS= 0.68351E-02 Markov E=    -120.662101386605     t=     3440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56932 E=    -120.662276818361     steps=   59 RMS= 0.58693E-02 Markov E=    -120.662101386605     t=     3440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56933 E=    -120.460592875412     steps=  158 RMS= 0.63425E-02 Markov E=    -120.662276818361     t=     3440.2
guidesymopt> initial guidesym value for identity orientation=    -20.32852558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.00027841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53059450     iterations=     6 aa     -1.55219        -2.22940        0.340949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47982323     iterations=     9 aa    -0.918463         2.31206        -1.42830    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62515141     iterations=    15 aa     -1.84360        0.554271       -0.208057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26070348     iterations=    10 aa      2.20765        -1.39916       -0.269484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74719850     iterations=    12 aa     -1.24629         1.26630         1.10669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87019646     iterations=    14 aa     -1.02971         1.49281        -3.10055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19650823     iterations=     9 aa     0.266739        0.905457       -0.921049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48170883     iterations=    11 aa      1.22452        0.275639E-01    -2.04436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55756523     iterations=     7 aa      1.40963        -1.80351       -0.873087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78685653     iterations=    13 aa    -0.782876       -0.930327       -0.154478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90299636     iterations=    18 aa     -1.05105       -0.131887         1.51722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37255315     iterations=     9 aa     0.287884        -2.22453        -1.77978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48170883     iterations=    13 aa     0.628796        -2.16844        0.785235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52233373     iterations=     8 aa     -2.12687        0.784184        -1.39416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38137466     iterations=    10 aa    -0.214154        0.632052        0.342314E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54658248     iterations=    14 aa     -1.37249       -0.418437E-01     1.91665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52523449     iterations=    12 aa    -0.760875       -0.692590         1.05606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74719850     iterations=    17 aa     -1.30207        -1.06421        -1.45203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76173137     iterations=    12 aa      1.49518        -1.36690       -0.116843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78685653     iterations=     7 aa      1.49730         1.23940       -0.357892    
guidesymopt> BEST orientation guidesym value     -22.00027841     for aa     0.8123058380       -0.5343512752        0.4008207868     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4605929     RMS=    0.6342499404E-02
guidesymcheck> mean and sd:         0.3050863120        0.3138070567 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8941236569        1.8941236569       -3.4626931358
guidesymcheck> mean and sd:         0.3079642353        0.3145962163 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.2633702058        1.4737667481       -3.3414337007
      33        1.6152765774        1.7644959321       -2.8504293579
guidesymcheck> suggest replacing atom       33 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56934 E=     -119.9418704839 steps=   81 RMS= 0.79980E-02                               t=     3440.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56935 E=     -120.4594197708 steps=   67 RMS= 0.75942E-02                               t=     3440.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56936 E=    -119.899538639216     steps=  123 RMS= 0.64305E-02 Markov E=    -120.460592875412     t=     3440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56937 E=    -119.521488475824     steps=   74 RMS= 0.76787E-02 Markov E=    -120.460592875412     t=     3440.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56938 E=    -119.608863860320     steps=  122 RMS= 0.67352E-02 Markov E=    -120.460592875412     t=     3440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56939 E=    -120.479845000481     steps=   67 RMS= 0.70050E-02 Markov E=    -120.460592875412     t=     3440.5
guidesymopt> initial guidesym value for identity orientation=    -20.33289420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.96738550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95057992     iterations=    12 aa      2.32692        0.635849         1.04042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56150875     iterations=     9 aa    -0.544322        -2.10790        0.861458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47368594     iterations=    16 aa     0.213835        0.160815        0.820116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44747958     iterations=     9 aa     -1.52272        -1.49446       -0.505153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72811242     iterations=     9 aa     0.977234        -1.21464         1.04252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24499843     iterations=    17 aa     -1.63127        0.285931         1.17722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15405009     iterations=    18 aa    -0.415352        -2.34352        0.601092    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.96738550     iterations=     8 aa      1.12437        0.551345         2.27754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47368594     iterations=    20 aa     0.239202       -0.171855        -1.70006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61140005     iterations=     8 aa     -1.03649         1.46685        -1.24163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83927703     iterations=    22 aa     -1.19871        0.205789        -1.84635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95057992     iterations=    12 aa    -0.570041        -2.39691        -1.12914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72811242     iterations=    16 aa     -2.02495       -0.208100        -2.24844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83927703     iterations=    12 aa    -0.298447E-01    -1.10556         1.23847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76950847     iterations=    12 aa    -0.402947        -1.15104        0.482373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72811242     iterations=    14 aa      1.02658        -1.18720         1.09803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83927703     iterations=    15 aa     0.865484        -1.09960         2.43289    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15405009     iterations=     8 aa     0.980367       -0.433880        -2.24537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15405009     iterations=    11 aa     0.567772        0.620228        0.650482E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72811242     iterations=    15 aa      1.67760       -0.635685         1.83659    
guidesymopt> BEST orientation guidesym value     -21.96738550     for aa     0.1799236034        -1.002989778        -1.074838033     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4798450     RMS=    0.7004969952E-02
guidesymcheck> mean and sd:         0.3089229176        0.3068340190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.8260177209        1.8260177209       -3.4872638703
guidesymcheck> mean and sd:         0.3166725318        0.3135610625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5935573670        1.7427392095       -2.9757262764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56940 E=    -120.421120971803     steps=   73 RMS= 0.47321E-02 Markov E=    -120.479845000481     t=     3440.6
guidesymopt> initial guidesym value for identity orientation=    -20.38574314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.91666581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63306810     iterations=    16 aa      2.94173       -0.654897       -0.475632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72046709     iterations=    19 aa      1.63231        -2.61657        -1.59614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46083248     iterations=     9 aa      1.53810         1.09700         1.04255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44404917     iterations=     8 aa     -1.41998       -0.622544         1.10505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50060082     iterations=     8 aa     -1.54394        -1.25889        -1.49977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85955873     iterations=     8 aa      1.90127         1.54321         1.53738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66646830     iterations=    19 aa      2.24375        -1.46430        -1.11563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30063566     iterations=    11 aa     -1.88061       -0.731791         2.07632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62956523     iterations=    18 aa     0.285399E-01    -1.65944        -2.39166    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64010325     iterations=    12 aa      1.25217       -0.568266       -0.914897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66646830     iterations=    15 aa    -0.190235E-01   -0.927817         1.61318    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05256659     iterations=    10 aa     0.919663        0.869081E-01    -1.33892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66646830     iterations=    17 aa    -0.561173       -0.604893        0.251603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23858513     iterations=     8 aa     -1.54446       -0.269546       -0.597002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53827528     iterations=    13 aa     0.686205        0.315790        -1.52414    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.91666581     iterations=    13 aa     0.261498       -0.972180       -0.934697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53597920     iterations=     7 aa     0.226545        0.220490        -1.99361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48401205     iterations=    17 aa    -0.168451        -1.16059       -0.634188E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72495955     iterations=    15 aa     -1.63856       -0.303068        0.456152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67129882     iterations=    15 aa     -2.17272        0.217046         1.97142    
guidesymopt> BEST orientation guidesym value     -21.91666581     for aa     0.2614979207       -0.9721803067       -0.9346969071     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4211210     RMS=    0.4732149630E-02
guidesymcheck> mean and sd:         0.3147435821        0.3107442786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7344982552        1.7344982552       -3.6435396333
guidesymcheck> mean and sd:         0.3221567143        0.3143216713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7156786449        1.8921239613       -2.8893445333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56941 E=    -119.981257365397     steps=   90 RMS= 0.61913E-02 Markov E=    -120.421120971803     t=     3440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56942 E=    -120.851978996687     steps=  125 RMS= 0.74092E-02 Markov E=    -120.421120971803     t=     3440.8
guidesymopt> initial guidesym value for identity orientation=    -20.48648213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57333134    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87954747     iterations=    13 aa     -1.06079       -0.508774        -1.12031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81369460     iterations=     9 aa     0.506650         1.49683        -1.96918    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87954747     iterations=     9 aa     0.971811        -1.03224         2.17713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84856072     iterations=    11 aa      2.78969        -1.53775        0.471616    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87954747     iterations=     8 aa      2.20241        0.369196        -1.08961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71279725     iterations=    15 aa     0.837412        -2.07730         1.45963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81299383     iterations=     8 aa     0.564087         1.67117       -0.564250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75976874     iterations=    14 aa    -0.881537        0.743257       -0.231325    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.38091955     iterations=    12 aa     -2.32257       -0.984345         1.18601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96175206     iterations=    13 aa     -1.52941        -1.69060       -0.393340E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.38091955     iterations=    18 aa      1.08658        0.410166         2.06208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81299383     iterations=    13 aa      1.65839       -0.534442         1.90578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63665482     iterations=    15 aa     0.585441        0.208179        0.547094    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81299383     iterations=    13 aa    -0.262664         1.71216        0.136844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76798955     iterations=    12 aa    -0.926914        -1.54634         1.87722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96175206     iterations=    17 aa     0.690707        0.527111       -0.414243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80461681     iterations=    10 aa    -0.972107       -0.990093       -0.300159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69788892     iterations=     9 aa     0.698286E-01   -0.422016        0.949726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76798955     iterations=     9 aa      1.40731         1.22542         1.30138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74920175     iterations=    16 aa    -0.321156        -2.19078        -2.35473    
guidesymopt> BEST orientation guidesym value     -22.38091955     for aa     -2.322571459       -0.9843448888         1.186014978     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8519790     RMS=    0.7409240975E-02
guidesymcheck> mean and sd:         0.2640128982        0.2750996779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3590138160        1.3590138160       -3.3581035555
guidesymcheck> mean and sd:         0.2972013139        0.3681232929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.2121726916        3.5711865076       -3.3581035555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56943 E=    -120.718161096334     steps=   97 RMS= 0.75978E-02 Markov E=    -120.851978996687     t=     3440.9
guidesymopt> initial guidesym value for identity orientation=    -20.70864805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86786005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15666766     iterations=    11 aa      2.24341        0.319700       -0.855207    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.57427184     iterations=    12 aa     -1.01702         1.96364       -0.365107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90742633     iterations=     8 aa    -0.668760         2.42113        -1.57665    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97071745     iterations=    14 aa      1.49960       -0.765572       -0.357009    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13681092     iterations=    16 aa     0.718741        0.456566       -0.668111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98547222     iterations=    13 aa     0.347755       -0.137155        -2.23511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93272500     iterations=    12 aa      1.97847        -2.02860        -1.14964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15666766     iterations=    12 aa     -1.21625        0.444952        -2.22597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97071745     iterations=    16 aa    -0.937648         1.26601        -1.11971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10650607     iterations=    20 aa     -1.28464        -1.43504        -1.32357    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.57427184     iterations=    19 aa      1.09216        0.550325         2.23370    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82775523     iterations=     8 aa      1.76449       -0.746461        0.511249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07222781     iterations=    25 aa     -1.46154       -0.206218        -1.44261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72161554     iterations=     9 aa     0.541889        -1.26629        -1.43720    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.57427184     iterations=    13 aa     -1.36544         1.71394       -0.147184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97071745     iterations=    11 aa     0.476386        -1.90003        -1.57030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10650607     iterations=    10 aa    -0.550570         1.31770        0.329234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90098734     iterations=     9 aa     0.595002        -1.10837        0.794999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73463397     iterations=     8 aa     -1.51750         2.33682       -0.988840    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.57427184     iterations=    15 aa     -1.93698        -2.01032         1.44285    
guidesymopt> BEST orientation guidesym value     -22.57427184     for aa     -1.936977265        -2.010320752         1.442845507     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7181611     RMS=    0.7597796866E-02
guidesymcheck> mean and sd:         0.2751482757        0.2946663000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5106080492        1.5106080492       -3.3255993106
guidesymcheck> mean and sd:         0.2973499886        0.3787097119 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.6326107910        2.3388136349       -3.4280979151
      27        2.2701871284        3.7807951776       -3.3255993106
guidesymcheck> suggest replacing atom       27 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56944 E=     -120.7186456953 steps=   33 RMS= 0.68520E-02                               t=     3441.0
guidesymcheck> suggest replacing atom       33 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56945 E=     -120.6220113951 steps=   62 RMS= 0.61998E-02                               t=     3441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56946 E=    -120.252225752755     steps=  107 RMS= 0.75275E-02 Markov E=    -120.718161096334     t=     3441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56947 E=    -120.338898451504     steps=   72 RMS= 0.54707E-02 Markov E=    -120.718161096334     t=     3441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56948 E=    -119.616357917153     steps=  102 RMS= 0.76310E-02 Markov E=    -120.718161096334     t=     3441.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56949 E=    -120.033305977828     steps=  121 RMS= 0.64765E-02 Markov E=    -120.718161096334     t=     3441.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56950 E=    -119.659430126973     steps=   94 RMS= 0.72088E-02 Markov E=    -120.718161096334     t=     3441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56951 E=    -120.440465093302     steps=  151 RMS= 0.65211E-02 Markov E=    -120.718161096334     t=     3441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56952 E=    -120.717234405610     steps=  123 RMS= 0.77724E-02 Markov E=    -120.718161096334     t=     3441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56953 E=    -120.143359735871     steps=   78 RMS= 0.72420E-02 Markov E=    -120.717234405610     t=     3441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56954 E=    -120.458274853350     steps=   65 RMS= 0.71697E-02 Markov E=    -120.717234405610     t=     3441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56955 E=    -120.719050993234     steps=  137 RMS= 0.62081E-02 Markov E=    -120.717234405610     t=     3441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56956 E=    -120.625662742820     steps=   51 RMS= 0.67506E-02 Markov E=    -120.719050993234     t=     3441.6
guidesymopt> initial guidesym value for identity orientation=    -20.60790343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87514953    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94824831     iterations=    13 aa     0.999188        -1.21192         1.07855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94015415     iterations=    14 aa      2.12314       -0.364278        -1.54060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88030080     iterations=     8 aa      1.61584        0.470273        0.768053    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07159912     iterations=     7 aa    -0.820336         2.23440         1.25849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73921973     iterations=     9 aa      1.40782       -0.544787         1.97926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84769020     iterations=     7 aa     -2.01062       -0.161965       -0.417436E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94015415     iterations=    15 aa     0.507833        -1.41392         1.53753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04135111     iterations=     8 aa    -0.906021        -2.14242        0.220582    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.41611837     iterations=    16 aa     0.522471       -0.813354       -0.418296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87514953     iterations=    18 aa     -2.72054         1.32600        0.522681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94015415     iterations=    10 aa      1.85529        0.548239       -0.977105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04135111     iterations=     9 aa    -0.501989        0.888447         2.10937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84769020     iterations=    18 aa     0.825663E-01     1.53776         2.40956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90179164     iterations=    19 aa      1.07668        -1.35212        0.907134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94015415     iterations=    20 aa    -0.732818        -1.10264       -0.139915E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94824831     iterations=    10 aa     0.280380        -1.45280        0.281626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90179164     iterations=    17 aa    -0.355194E-01    -1.64809       -0.140561    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.41611837     iterations=    14 aa     -2.07691        0.786585        0.461183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03656066     iterations=    17 aa     0.476196        -1.11471         1.92886    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.41611837     iterations=    15 aa     0.967984       -0.252145        0.952666    
guidesymopt> BEST orientation guidesym value     -22.41611837     for aa     0.9679839735       -0.2521453164        0.9526659291     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6256627     RMS=    0.6750571251E-02
guidesymcheck> mean and sd:         0.3028695043        0.3763934412 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.6720482355        1.6720482355       -3.3383726368
      27        2.2621670463        2.2621670463       -3.3170752013
guidesymcheck> suggest replacing atom       27 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56957 E=     -120.3388279551 steps=   44 RMS= 0.70073E-02                               t=     3441.7
guidesymcheck> suggest replacing atom       33 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56958 E=     -120.4810697079 steps=   51 RMS= 0.68898E-02                               t=     3441.7
guidesymcheck> mean and sd:         0.2800864360        0.2871466399 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4762691058        3.7384361520       -3.4055199153
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56959 E=    -120.198111026072     steps=   96 RMS= 0.74107E-02 Markov E=    -120.625662742820     t=     3441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56960 E=    -120.626853634879     steps=   51 RMS= 0.45292E-02 Markov E=    -120.625662742820     t=     3441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56961 E=    -119.910152959195     steps=   96 RMS= 0.63636E-02 Markov E=    -120.626853634879     t=     3441.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56962 E=    -119.711092810762     steps=  107 RMS= 0.62676E-02 Markov E=    -120.626853634879     t=     3441.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56963 E=    -119.967819167445     steps=   64 RMS= 0.70613E-02 Markov E=    -120.626853634879     t=     3442.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56964 E=    -119.114851100722     steps=   99 RMS= 0.65108E-02 Markov E=    -120.626853634879     t=     3442.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56965 E=    -120.718297391587     steps=   56 RMS= 0.64549E-02 Markov E=    -120.626853634879     t=     3442.1
guidesymopt> initial guidesym value for identity orientation=    -20.72391148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88179681    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97818081     iterations=     5 aa    -0.684453         2.17459        -1.91943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17479004     iterations=    18 aa      1.72752        -2.08853         1.16567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88179681     iterations=    12 aa    -0.202797         1.33216        -1.79320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85892628     iterations=    10 aa      2.05108         1.04365        0.624990    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.56714108     iterations=    23 aa     0.787781       -0.548089        0.295643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85892628     iterations=    14 aa     0.704146        -2.45012        -1.16262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95893880     iterations=    12 aa     0.394968E-01   -0.196614        0.259771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15314097     iterations=    12 aa     -1.21130        0.629988        -2.45001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17479004     iterations=     7 aa      1.02520       -0.694283        -2.79476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17479004     iterations=    13 aa    -0.798523        -2.18541        0.295774    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.56714108     iterations=    17 aa      1.09723        0.498532         2.16399    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.56714108     iterations=    11 aa     -1.11979        -1.00634        -2.89936    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.56714108     iterations=    18 aa    -0.653216         2.14705       -0.564779    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.56714108     iterations=    19 aa      1.84666         2.05254        -1.42922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87886138     iterations=    17 aa     -1.29486         1.30162         2.57050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96816009     iterations=    16 aa     0.131698E-01     2.28587         2.36339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10346957     iterations=    12 aa    -0.157657E-02    -1.10609        0.947050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15314097     iterations=    12 aa    -0.445477       -0.904500        0.391793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00430439     iterations=    12 aa      1.03326         2.58129       -0.428178E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94387286     iterations=     7 aa     -1.77002        -1.06468        0.522446    
guidesymopt> BEST orientation guidesym value     -22.56714108     for aa      1.097229169        0.4985324440         2.163992912     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7182974     RMS=    0.6454928340E-02
guidesymcheck> mean and sd:         0.2950138947        0.3706910506 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.6252862755        1.6252862755       -3.4211530576
      27        2.2007095980        2.2007095980       -3.3332157373
guidesymcheck> suggest replacing atom       27 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56966 E=     -120.7184077615 steps=   31 RMS= 0.68152E-02                               t=     3442.1
guidesymcheck> suggest replacing atom       33 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56967 E=     -120.6105853131 steps=   55 RMS= 0.68920E-02                               t=     3442.1
guidesymcheck> mean and sd:         0.2725539580        0.2880145362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4405995185        3.6413091166       -3.3694612555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56968 E=    -119.710062497840     steps=   64 RMS= 0.64600E-02 Markov E=    -120.718297391587     t=     3442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56969 E=    -119.938343377886     steps=  176 RMS= 0.55079E-02 Markov E=    -120.718297391587     t=     3442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56970 E=    -120.732294682894     steps=   91 RMS= 0.62334E-02 Markov E=    -120.718297391587     t=     3442.3
guidesymopt> initial guidesym value for identity orientation=    -20.61401353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03701257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06726431     iterations=    29 aa     0.366076        -1.12085         1.80570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06726431     iterations=    12 aa     0.635108         2.07570        0.451782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04772366     iterations=    18 aa    -0.464207         1.61099        0.411597    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83824133     iterations=    15 aa     -1.75805        -2.25393        -1.22331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77342106     iterations=     6 aa     0.535968E-01     1.93586        -2.35975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83824133     iterations=    10 aa      2.38314         1.07030         1.00991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87687202     iterations=     9 aa      1.96046         1.12030         1.27882    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14728036     iterations=     9 aa    -0.869619        -2.13499        0.261997    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14728036     iterations=    16 aa    -0.234487        -2.34387        0.549100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87809010     iterations=    13 aa     0.667093        -1.96268       -0.262544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95255461     iterations=    11 aa     -3.08305        0.376883        0.321944    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.43920894     iterations=    13 aa     -2.23640        -1.30517         1.29688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77342106     iterations=     6 aa     0.416324         2.30531         1.91097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04772366     iterations=    13 aa     -1.47932         1.12136         1.34369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06726431     iterations=    15 aa     -1.05794         2.20307         1.21682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77166832     iterations=    10 aa    -0.146019        0.982958         2.67942    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.43920894     iterations=    13 aa      1.00567       -0.157182         1.13612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80806918     iterations=    10 aa    -0.506969         1.10268        0.105676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14728036     iterations=    23 aa     0.239643        0.834405        0.676908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14728036     iterations=     8 aa     0.939970        -2.34443        0.975635    
guidesymopt> BEST orientation guidesym value     -22.43920894     for aa     -2.236396715        -1.305170969         1.296876423     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7322947     RMS=    0.6233370127E-02
guidesymcheck> mean and sd:         0.2754803392        0.2703385395 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.1876058763        1.1876058763       -3.4331849049
guidesymcheck> mean and sd:         0.3090684753        0.3628500472 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.5680301474        2.2825624903       -3.5737050381
      27        1.9938264008        3.1814322771       -3.4331849049
guidesymcheck> suggest replacing atom       27 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56971 E=     -120.7327277028 steps=   45 RMS= 0.56525E-02                               t=     3442.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56972 E=     -120.3287249931 steps=   71 RMS= 0.75905E-02                               t=     3442.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56973 E=    -120.183101511815     steps=  144 RMS= 0.73689E-02 Markov E=    -120.732294682894     t=     3442.5
guidesymopt> initial guidesym value for identity orientation=    -21.07400838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.22092133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.16426749     iterations=    16 aa      1.02763        -1.40133        0.972959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83777784     iterations=    12 aa    -0.526941       -0.422756         1.56079    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.22092133     iterations=     8 aa     0.197243         2.33514       -0.935536    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.22092133     iterations=    17 aa     -2.07425        -1.76324         1.43087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14242367     iterations=    11 aa     0.231456        0.667522        0.781486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16426749     iterations=     9 aa      2.02675        0.197340        -2.17604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83777784     iterations=     9 aa    -0.582931        0.175789       -0.312844    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12725998     iterations=     9 aa      2.46433         1.05431         1.55046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16426749     iterations=    31 aa    -0.756778         1.36014        0.832903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16426749     iterations=    10 aa    -0.118963        -1.63964       -0.904764E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.22092133     iterations=    12 aa     0.762712       -0.603040        0.232543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.27042063     iterations=    14 aa     -1.11994       -0.711965       -0.529659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03217850     iterations=    11 aa     0.321531       -0.308984         2.13932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09443831     iterations=     9 aa      1.71799         1.62260        0.286748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17646079     iterations=     8 aa     -2.31426       -0.473568       -0.414613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18448761     iterations=    21 aa    -0.680248        0.519976        0.159043    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.22092133     iterations=    17 aa    -0.808035        -3.21371         1.48943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05606214     iterations=     9 aa    -0.721181         1.88637        -1.89125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27042063     iterations=    11 aa      2.04727        -1.05934        -1.72658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80732010     iterations=     7 aa    -0.325319         1.09654        0.283525    
guidesymopt> BEST orientation guidesym value     -23.22092133     for aa     0.1972431398         2.335138565       -0.9355359948     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1831015     RMS=    0.7368911081E-02
guidesymcheck> mean and sd:         0.2036622166        0.2619422040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.1241150139        1.1241150139       -3.6359997031
guidesymcheck> mean and sd:         0.1942931164        0.2478242130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.2591969799        1.3937590818       -3.3060940754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56974 E=    -120.175278863138     steps=   75 RMS= 0.78142E-02 Markov E=    -120.183101511815     t=     3442.6
guidesymopt> initial guidesym value for identity orientation=    -21.08850187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.28552478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17416170     iterations=     8 aa     0.765222       -0.312959E-01    -1.64618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96214006     iterations=     7 aa     0.909297        -2.03214        -1.43520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83485192     iterations=     8 aa     -2.59103        0.546955        0.310808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07829787     iterations=     7 aa     -2.06025        0.281559       -0.889635    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85281906     iterations=    11 aa      1.59107       -0.993213       -0.193042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09041041     iterations=     8 aa     0.131694        0.410144         2.09718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96214006     iterations=     7 aa     0.788610        -2.12606        -1.50313    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.28552478     iterations=     9 aa    -0.682388        -1.09808        -2.39210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08015779     iterations=     8 aa      2.20145        0.790001       -0.100578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75124313     iterations=     6 aa    -0.114685       -0.757284       -0.847986    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.28552478     iterations=    13 aa     0.232556         2.34088       -0.947838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98922913     iterations=    17 aa      2.72896         1.12191       -0.518951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14828508     iterations=     8 aa      2.31308        0.355689       -0.601502    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.28552478     iterations=    19 aa    -0.301396        -1.11051        -1.89066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09088412     iterations=    14 aa      1.90412         2.49264       -0.151836E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95561438     iterations=     9 aa      2.20345        0.123837        0.565493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98922913     iterations=    13 aa     0.158294       -0.355155        0.845644    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.28552478     iterations=    15 aa    -0.311696        -1.11117        -1.90554    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.28552478     iterations=    14 aa      1.10346        0.723932         2.46571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10009987     iterations=    11 aa    -0.643220        0.574205       -0.109626E-01
guidesymopt> BEST orientation guidesym value     -23.28552478     for aa      1.089968095        0.8103580412         2.562612894     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1752789     RMS=    0.7814234892E-02
guidesymcheck> mean and sd:         0.1748541719        0.2155317021 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        0.9874501985        0.9874501985       -3.3248340781
guidesymcheck> mean and sd:         0.1862401247        0.2353738838 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        0.9691476550        1.6592172472       -3.6014005938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56975 E=    -120.306258700602     steps=  106 RMS= 0.63704E-02 Markov E=    -120.175278863138     t=     3442.7
guidesymopt> initial guidesym value for identity orientation=    -21.20614621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34775634    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.92147652     iterations=    15 aa    -0.193587        -1.11539        -1.72229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.35851924     iterations=    19 aa    -0.856751E-01   -0.878501         1.22328    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.36318998     iterations=    19 aa      1.53292        0.179104       -0.214157E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.24311847     iterations=    19 aa     -1.79176         2.39990        0.384747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.34775634     iterations=     9 aa    -0.806558        -1.89754        0.735314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.36619060     iterations=    10 aa     0.569593        -1.81951        -1.57457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36619060     iterations=    21 aa     0.685719         2.06019         2.02686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.47824490     iterations=    15 aa     -2.26912       -0.269752        -1.01512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.31690683     iterations=    10 aa    -0.645159       -0.467013        0.359839    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.92147652     iterations=    16 aa     -1.59529         1.45820        0.621543E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.33683010     iterations=     8 aa     -1.72964        -2.25370        -1.11422    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.92147652     iterations=    13 aa     -2.31470       -0.489288E-01    0.900144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.47534293     iterations=    10 aa     0.441144         1.84892        0.492926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.34775634     iterations=    18 aa    -0.638146         1.44072         2.37416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.36619060     iterations=     6 aa      1.58069       -0.407806       -0.864710E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05976941     iterations=    11 aa     0.334086         2.50054       -0.273481E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.92147652     iterations=    10 aa     0.649127       -0.736015       -0.985235E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.36619060     iterations=     7 aa     -1.51857       -0.120547E-01    0.327151    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.92147652     iterations=    11 aa     0.401324       -0.917508       -0.667767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.33298530     iterations=    14 aa     -1.68183         2.44390       -0.513820    
guidesymopt> BEST orientation guidesym value     -23.92147652     for aa     0.6491270092       -0.7360154831       -0.9852351347E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3062587     RMS=    0.6370357285E-02
guidesymcheck> mean and sd:         0.1507999915        0.2772623296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3499800413        1.3499800413       -3.1726949391
guidesymcheck> mean and sd:         0.1442504640        0.2632232671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3035296214        2.1103996779       -3.6853005418
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56976 E=    -120.311109464111     steps=   59 RMS= 0.65442E-02 Markov E=    -120.306258700602     t=     3442.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -21.30919700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35388544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35388544     iterations=    11 aa     0.124116        0.750684E-02    0.763643    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37807328     iterations=    10 aa     -2.36380         1.53375         1.51120    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.92653324     iterations=    14 aa     -2.08078        0.732154        0.521967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23168357     iterations=    13 aa      1.38561        -1.36485        0.671164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.46637955     iterations=     9 aa     -1.00341         1.91383         1.36952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.34950328     iterations=    17 aa     -1.16289        -1.24754         1.05891    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.92653324     iterations=     8 aa      1.02759         2.28120        -1.24820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.26206254     iterations=    31 aa      1.93921       -0.697776         1.66794    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.46637955     iterations=     8 aa    -0.808427       -0.965696       -0.207741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.34950328     iterations=    15 aa     -1.52986       -0.484287        0.276292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.26206254     iterations=    14 aa     -1.79817       -0.923322        -1.59188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.46575433     iterations=     9 aa      1.27972        -1.81287       -0.636416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.46575433     iterations=    12 aa      2.18790        0.517951E-01    0.486709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.49234832     iterations=     7 aa     0.599543        0.847506       -0.860339E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.46637955     iterations=    10 aa      1.52238        -1.02152         2.52290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28819831     iterations=    10 aa     -1.99876        -1.67856        0.302050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.35815609     iterations=     8 aa     0.645896       -0.911348         2.55318    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.92653324     iterations=    14 aa      2.64455         1.45432        -1.55715    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06413940     iterations=    12 aa      1.61700       -0.573112        -1.40621    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.92653324     iterations=    14 aa     -1.61689        -2.48723         1.55095    
guidesymopt> BEST orientation guidesym value     -23.92653324     for aa      1.027587869         2.281204942        -1.248197824     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3111095     RMS=    0.6544218485E-02
guidesymcheck> mean and sd:         0.1443463886        0.2748774608 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5421694580        1.5421694580       -3.6809555285
guidesymcheck> mean and sd:         0.1497022109        0.2772797866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4528239105        2.4175295076       -3.2054541303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56977 E=    -118.801240913020     steps=  216 RMS= 0.48432E-02 Markov E=    -120.311109464111     t=     3442.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56978 E=    -119.676721517040     steps=   56 RMS= 0.53249E-02 Markov E=    -120.311109464111     t=     3443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56979 E=    -119.570425336334     steps=   68 RMS= 0.71020E-02 Markov E=    -120.311109464111     t=     3443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56980 E=    -119.638515113733     steps=   77 RMS= 0.61149E-02 Markov E=    -120.311109464111     t=     3443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56981 E=    -120.310266010344     steps=   55 RMS= 0.70368E-02 Markov E=    -120.311109464111     t=     3443.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56982 E=    -120.263682102159     steps=   80 RMS= 0.78089E-02 Markov E=    -120.310266010344     t=     3443.1
guidesymopt> initial guidesym value for identity orientation=    -21.45484500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.05780654    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.05780654     iterations=    17 aa     0.350473       -0.945780       -0.773457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17667227     iterations=     8 aa      2.85146       -0.183486        0.807516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.45455121     iterations=    21 aa      1.03543        0.545133       -0.124347    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.05780654     iterations=     9 aa     0.194390         2.32499       -0.944329    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.43443116     iterations=    10 aa      1.17219        -1.25788       -0.966586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.45455121     iterations=     7 aa     -1.91052         1.27165        -1.38157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.40012081     iterations=    11 aa     0.797309        0.687407       -0.534335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.35197433     iterations=    10 aa      1.64981        0.635005        -1.93910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.37400934     iterations=    10 aa     -2.10997       -0.886579       -0.107462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.39794245     iterations=    10 aa    -0.272678        -1.26087       -0.263110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.45455121     iterations=    10 aa      1.24849       -0.211446        -1.26555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.53800169     iterations=    11 aa     0.556290E-01    0.699779        0.845234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.32817375     iterations=     9 aa     -1.51732        0.980726         1.28803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.25164666     iterations=    19 aa     -1.47910       -0.820972         1.35417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.64987798     iterations=     8 aa     -1.94895         1.51043         1.64680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.40012081     iterations=    12 aa     -2.40126        0.893426        -1.43299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.56339331     iterations=     7 aa     -1.20067       -0.173728E-01     1.97862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.35197433     iterations=    16 aa     0.368655         1.38670       -0.467240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.45637897     iterations=    15 aa      1.21663        0.260838       -0.926586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.64987798     iterations=    14 aa      2.12868        0.331543        -1.15471    
guidesymopt> BEST orientation guidesym value     -24.05780654     for aa     -1.021186140        -1.047003365        -2.738245418     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2636821     RMS=    0.7808910265E-02
guidesymcheck> mean and sd:         0.1488105798        0.2921486218 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.3546448600        1.3546448600       -3.2964632839
      38        1.4789730388        1.4789730388       -3.2479076351
guidesymcheck> suggest replacing atom       38 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56983 E=     -119.6812639127 steps=   57 RMS= 0.54293E-02                               t=     3443.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56984 E=     -120.4781939572 steps=  107 RMS= 0.71048E-02                               t=     3443.3
guidesymcheck> mean and sd:         0.1301312874        0.2253929735 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        0.9984265213        2.3530713813       -3.3901551967
      38        1.0641680035        2.5431410423       -3.1932327144
guidesymcheck> suggest replacing atom       38 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56985 E=     -120.0984566828 steps=  104 RMS= 0.71338E-02                               t=     3443.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56986 E=     -120.1675220107 steps=   85 RMS= 0.73833E-02                               t=     3443.4
guidesymcheck> new minimum improves the energy from     -120.2636821     to     -120.4781940    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56987 E=    -120.705315623676     steps=  109 RMS= 0.71352E-02 Markov E=    -120.478193957175     t=     3443.4
guidesymopt> initial guidesym value for identity orientation=    -21.14119831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.83218226    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.83218226     iterations=    10 aa     0.999947       -0.205885         1.08196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13291524     iterations=    12 aa     -1.73138       -0.226899        -2.22327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.49927932     iterations=    13 aa     0.315389        0.939352        -2.09765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.29219491     iterations=    12 aa     0.863076E-01   -0.101199        -1.65766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.35716237     iterations=    15 aa      2.23781        0.371003       -0.786981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.49927932     iterations=    20 aa     0.611060        -2.32079       -0.525476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.22827977     iterations=    17 aa      2.35891       -0.264350E-01     1.02238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.44909721     iterations=    13 aa     -1.78608        -2.35486        -1.65237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24171076     iterations=     9 aa    -0.897139         1.98808         1.20535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.49927932     iterations=    10 aa    -0.730498        -2.49031       -0.975744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.83218226     iterations=    15 aa     0.913218         1.38885         3.09707    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.44909721     iterations=    15 aa    -0.320347         1.14228        -1.60569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16471092     iterations=     9 aa     -1.12990         1.43840        -1.48597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11444146     iterations=    10 aa      1.10425         2.22344        0.621920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10337254     iterations=     6 aa     -1.72194         1.08700        -1.15214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.13014697     iterations=    19 aa     0.894262       -0.372017        -1.08159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.35742002     iterations=     6 aa      1.13614        -2.47906         1.19525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23384704     iterations=    11 aa     0.200788       -0.518699         1.10780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.44909721     iterations=     7 aa     0.430949         1.41866        -2.55698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10162855     iterations=     8 aa     -2.26609        -1.65653        0.178678    
guidesymopt> BEST orientation guidesym value     -23.83218226     for aa     0.9999469903       -0.2058847246         1.081961109     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7053156     RMS=    0.7135157245E-02
guidesymcheck> mean and sd:         0.1244811536        0.1988720052 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        0.9224041499        0.9224041499       -3.8052958485
      57        1.0256815534        1.0256815534       -3.6634864006
guidesymcheck> suggest replacing atom       57 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56988 E=     -120.2450263402 steps=  112 RMS= 0.60096E-02                               t=     3443.5
guidesymcheck> suggest replacing atom       18 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      56989 E=     -120.4381034079 steps=  125 RMS= 0.64987E-02                               t=     3443.6
guidesymcheck> mean and sd:         0.1121273887        0.1558074612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        0.7591734586        1.3060817236       -3.2488764647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56990 E=    -120.117110325285     steps=  108 RMS= 0.72953E-02 Markov E=    -120.705315623676     t=     3443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56991 E=    -118.705991413137     steps=  108 RMS= 0.76911E-02 Markov E=    -120.705315623676     t=     3443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56992 E=    -120.705673411378     steps=  112 RMS= 0.55104E-02 Markov E=    -120.705315623676     t=     3443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56993 E=    -120.705420796872     steps=   87 RMS= 0.65713E-02 Markov E=    -120.705673411378     t=     3443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56994 E=    -120.703550167047     steps=   88 RMS= 0.77001E-02 Markov E=    -120.705420796872     t=     3443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56995 E=    -119.983779466552     steps=   57 RMS= 0.78049E-02 Markov E=    -120.703550167047     t=     3443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56996 E=    -119.189368790674     steps=   73 RMS= 0.72602E-02 Markov E=    -120.703550167047     t=     3443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56997 E=    -119.654166682381     steps=   75 RMS= 0.67796E-02 Markov E=    -120.703550167047     t=     3444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56998 E=    -120.705124389168     steps=   83 RMS= 0.79118E-02 Markov E=    -120.703550167047     t=     3444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      56999 E=    -120.435364486573     steps=  105 RMS= 0.60953E-02 Markov E=    -120.705124389168     t=     3444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57000 E=    -120.317339736946     steps=   60 RMS= 0.74972E-02 Markov E=    -120.705124389168     t=     3444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57001 E=    -119.046377910647     steps=   95 RMS= 0.79368E-02 Markov E=    -120.705124389168     t=     3444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57002 E=    -120.453056265027     steps=   66 RMS= 0.75626E-02 Markov E=    -120.705124389168     t=     3444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57003 E=    -119.255178916477     steps=   66 RMS= 0.76915E-02 Markov E=    -120.705124389168     t=     3444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57004 E=    -120.242521335600     steps=  147 RMS= 0.56923E-02 Markov E=    -120.705124389168     t=     3444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57005 E=    -120.386280789618     steps=  136 RMS= 0.60438E-02 Markov E=    -120.705124389168     t=     3444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57006 E=    -120.379349462670     steps=  113 RMS= 0.76127E-02 Markov E=    -120.705124389168     t=     3444.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57007 E=    -119.204528211525     steps=   77 RMS= 0.61157E-02 Markov E=    -120.705124389168     t=     3444.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57008 E=    -119.735156991759     steps=   89 RMS= 0.59002E-02 Markov E=    -120.705124389168     t=     3444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57009 E=    -119.737116196392     steps=   92 RMS= 0.62313E-02 Markov E=    -120.705124389168     t=     3444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57010 E=    -120.706199785783     steps=   86 RMS= 0.66108E-02 Markov E=    -120.705124389168     t=     3444.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57011 E=    -120.705748687426     steps=  104 RMS= 0.70503E-02 Markov E=    -120.706199785783     t=     3444.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57012 E=    -120.083148385925     steps=   83 RMS= 0.76621E-02 Markov E=    -120.705748687426     t=     3444.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57013 E=    -118.532669436158     steps=  120 RMS= 0.79495E-02 Markov E=    -120.705748687426     t=     3444.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57014 E=    -120.705583693832     steps=   85 RMS= 0.76594E-02 Markov E=    -120.705748687426     t=     3444.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57015 E=    -120.228903180456     steps=  113 RMS= 0.66351E-02 Markov E=    -120.705583693832     t=     3445.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57016 E=    -120.168985237672     steps=   99 RMS= 0.76765E-02 Markov E=    -120.705583693832     t=     3445.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57017 E=    -120.704917710976     steps=  101 RMS= 0.78345E-02 Markov E=    -120.705583693832     t=     3445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57018 E=    -119.810907185678     steps=   87 RMS= 0.63595E-02 Markov E=    -120.704917710976     t=     3445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57019 E=    -119.969879705086     steps=  127 RMS= 0.54163E-02 Markov E=    -120.704917710976     t=     3445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57020 E=    -120.702273476415     steps=   96 RMS= 0.74128E-02 Markov E=    -120.704917710976     t=     3445.3
guidesymopt> initial guidesym value for identity orientation=    -21.15039492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.75591953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99770648     iterations=     8 aa      1.47584       -0.744762       -0.343840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20269842     iterations=    12 aa     -1.99813       -0.201275       -0.676416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.24124517     iterations=     7 aa    -0.926809        0.505733        0.889341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.20269842     iterations=    10 aa      1.29976       -0.348416        -1.52228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17782130     iterations=     9 aa    -0.939375        -1.88624        0.710706E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.75591953     iterations=     9 aa     -2.20773        0.456189        0.654994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99770648     iterations=    15 aa     0.183686        -2.01257        -1.77858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96201649     iterations=    10 aa     0.940287        -1.45542       -0.848998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21592063     iterations=    10 aa     0.988635         2.42299       -0.134348    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.75591953     iterations=    11 aa    -0.325616        -1.11246        -1.93307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12088267     iterations=    12 aa     -1.88367         1.40377       -0.867538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09619692     iterations=    20 aa     0.302076       -0.337455        -2.25503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24124517     iterations=    13 aa     0.494900        -2.09475       -0.411950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04921736     iterations=     7 aa     0.753292        -1.60638        0.356280    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.75591953     iterations=    13 aa     -2.35453       -0.608878         1.10251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16808978     iterations=     9 aa    -0.842151         2.35468        -1.84850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12979655     iterations=     8 aa     0.861881       -0.381681        -2.72206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17782130     iterations=     9 aa     -1.18113        -1.74559       -0.881756E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.34992835     iterations=     9 aa     -1.41138       -0.141080        -1.32004    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.75591953     iterations=    18 aa     -1.33142         1.72487       -0.139624    
guidesymopt> BEST orientation guidesym value     -23.75591953     for aa    -0.3256158697        -1.112464044        -1.933068750     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7022735     RMS=    0.7412818877E-02
guidesymcheck> mean and sd:         0.1274618764        0.2025846140 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        0.9942163911        0.9942163911       -3.8786441921
      57        1.0113763050        1.0113763050       -3.6572546383
guidesymcheck> suggest replacing atom       57 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57021 E=     -120.1621978478 steps=   85 RMS= 0.79634E-02                               t=     3445.4
guidesymcheck> suggest replacing atom       27 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57022 E=     -120.1640811156 steps=   63 RMS= 0.65718E-02                               t=     3445.4
guidesymcheck> mean and sd:         0.1297932540        0.2113354219 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2707698013        1.6074554305       -3.4842028292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57023 E=    -119.049409083277     steps=  110 RMS= 0.63338E-02 Markov E=    -120.702273476415     t=     3445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57024 E=    -120.629221514768     steps=   93 RMS= 0.60979E-02 Markov E=    -120.702273476415     t=     3445.5
guidesymopt> initial guidesym value for identity orientation=    -20.89353774    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.49089229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93475604     iterations=     7 aa     0.597776        0.573465        0.715530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.19873222     iterations=    10 aa    -0.947650       -0.958721         2.22024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.49089229     iterations=     7 aa     0.810526E-01    -1.05349        -1.29502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.09221764     iterations=     9 aa      1.35861        0.447912        0.155907    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07623339     iterations=    10 aa     0.100356        -1.71724        0.493260E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10456818     iterations=     9 aa    -0.785393        -1.36582       -0.999519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01979737     iterations=    11 aa     0.384317       -0.128894        -1.30878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.31258193     iterations=    11 aa      2.41005        -1.07136        -1.53870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07353712     iterations=    14 aa      2.54429         1.23839       -0.988314E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80713006     iterations=     6 aa    -0.399964        0.926585        0.857857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09391259     iterations=     9 aa    -0.741468        -1.96814        0.215960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21906625     iterations=     8 aa     0.506662         2.44402        0.486299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.31258193     iterations=    19 aa     0.898876         1.87888        0.723321E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09221764     iterations=     9 aa     -1.58715        0.946651        -1.10587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26063535     iterations=     9 aa     0.901388E-01    -2.39041       -0.590892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21906625     iterations=    17 aa      1.04531         2.22001        0.284738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71347395     iterations=     8 aa    -0.679516        -1.46260        0.564802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09723285     iterations=     9 aa     -2.41754         1.74205        0.302309E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07298409     iterations=    11 aa     0.473940        -2.37677         1.11902    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.49089229     iterations=    14 aa     -1.10686        -1.02244        -2.83596    
guidesymopt> BEST orientation guidesym value     -23.49089229     for aa     -1.106858417        -1.022440448        -2.835964458     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6292215     RMS=    0.6097859529E-02
guidesymcheck> mean and sd:         0.1521485753        0.2407219654 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.0214071830        1.0214071830       -3.6667084796
      13        1.4448076009        1.4448076009       -3.3382314775
guidesymcheck> suggest replacing atom       13 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57025 E=     -120.5806622090 steps=  102 RMS= 0.57207E-02                               t=     3445.6
guidesymcheck> suggest replacing atom       57 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57026 E=     -119.7736518215 steps=   68 RMS= 0.77710E-02                               t=     3445.6
guidesymcheck> mean and sd:         0.1342355895        0.1679264076 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        0.6774401810        0.7666125160       -3.1367112993
      13        0.7774697039        2.2222773048       -2.9963334614
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57027 E=     -120.5798176291 steps=   91 RMS= 0.70769E-02                               t=     3445.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57028 E=     -120.1936864127 steps=   64 RMS= 0.59721E-02                               t=     3445.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57029 E=    -120.187429347386     steps=   64 RMS= 0.73413E-02 Markov E=    -120.629221514768     t=     3445.7
guidesymopt> initial guidesym value for identity orientation=    -20.80452978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17211048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06872259     iterations=    21 aa    -0.666818        -2.22380       -0.859837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13390150     iterations=    13 aa      1.75266        -1.36507        0.781962E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87431032     iterations=    14 aa     -2.07789       -0.637320        -1.74848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96322131     iterations=    20 aa    -0.293787         1.30343        -3.35446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13390150     iterations=    13 aa    -0.944051        0.191954        0.985065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91757839     iterations=    10 aa    -0.141207         1.41886         1.84697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62449545     iterations=    14 aa      1.69168       -0.567642        -1.31360    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.15974284     iterations=    15 aa     0.150065        -1.03877        -1.16255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91757839     iterations=    12 aa      1.25475        0.215129E-01    -1.00855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85420288     iterations=    11 aa     -2.03087        0.858681         1.63945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13390150     iterations=    30 aa     -1.70875        -2.17115        -1.36794    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.15974284     iterations=    12 aa     -2.10425        0.674093        0.548423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87431032     iterations=    18 aa     -1.28923        -1.38022        -1.10217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86705305     iterations=    16 aa    -0.347328        0.849667         2.20396    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.15974284     iterations=    12 aa     -2.11466        0.649831        0.561547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86705305     iterations=    12 aa    -0.940134        -2.25235        0.348314    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83137581     iterations=     7 aa     -1.09575        -1.47163         2.21009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88649591     iterations=    19 aa    -0.626024        -1.42317       -0.870280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13390150     iterations=    17 aa      2.36859        0.263727        0.883388    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.15974284     iterations=     9 aa    -0.744953        -1.11254        -2.44543    
guidesymopt> BEST orientation guidesym value     -23.15974284     for aa    -0.7449530292        -1.112537859        -2.445432201     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1874293     RMS=    0.7341271040E-02
guidesymcheck> mean and sd:         0.1845276438        0.2612244294 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.0175512928        1.0175512928       -3.7555203720
      13        1.4313080643        1.4313080643       -3.2215049396
guidesymcheck> suggest replacing atom       13 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57030 E=     -119.6674384226 steps=   59 RMS= 0.64721E-02                               t=     3445.8
guidesymcheck> suggest replacing atom       57 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57031 E=     -119.0497452103 steps=   98 RMS= 0.67640E-02                               t=     3445.9
guidesymcheck> mean and sd:         0.1795562436        0.2418450055 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.0023231407        1.5649850241       -3.6094195184
      51        1.2305595543        1.5806699479       -3.1057237201
guidesymcheck> suggest replacing atom       51 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57032 E=     -120.1005140725 steps=   84 RMS= 0.65739E-02                               t=     3445.9
guidesymcheck> suggest replacing atom       18 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57033 E=     -119.1065865392 steps=   86 RMS= 0.61484E-02                               t=     3446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57034 E=    -119.526210420973     steps=   73 RMS= 0.78207E-02 Markov E=    -120.187429347386     t=     3446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57035 E=    -118.172865572473     steps=   91 RMS= 0.50370E-02 Markov E=    -120.187429347386     t=     3446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57036 E=    -120.050102412363     steps=  124 RMS= 0.62580E-02 Markov E=    -120.187429347386     t=     3446.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57037 E=    -120.426105758617     steps=   73 RMS= 0.79557E-02 Markov E=    -120.187429347386     t=     3446.2
guidesymopt> initial guidesym value for identity orientation=    -20.73648775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.38607102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71149069     iterations=    21 aa    -0.718022         1.94824        -1.94538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71149069     iterations=    17 aa      1.47945       -0.564681       -0.795729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79555411     iterations=    11 aa      2.12877        0.216095E-01    0.558286    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.38607102     iterations=    12 aa    -0.398250E-01    -1.07509        -1.48621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00478847     iterations=     7 aa    -0.444034        0.894997       -0.426104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00478847     iterations=    12 aa      2.20960       -0.454999        0.761342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68516750     iterations=     7 aa     -1.20306        -1.43667         1.64754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77222914     iterations=    10 aa    -0.834271        -2.04755        0.538286    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.38607102     iterations=     9 aa    -0.379917         2.22528       -0.677852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77222914     iterations=    12 aa     0.184642         1.04052         1.24987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08139792     iterations=    10 aa      1.89591        -1.09062        0.208860    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.38607102     iterations=    18 aa      2.23300         1.79528        -1.49986    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.38607102     iterations=    12 aa    -0.252859        -1.10862        -1.81975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09743901     iterations=    12 aa     -3.30483        0.704827         1.37755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09743901     iterations=    11 aa      2.00730        0.999951       -0.324081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71149069     iterations=    17 aa      1.52015        0.165370       -0.475597E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.38607102     iterations=     9 aa     -2.33708       -0.819167         1.17904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09743901     iterations=    13 aa     -2.41664         1.73652         1.44567    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.38607102     iterations=    19 aa     -2.08644        0.754070        0.504958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08139792     iterations=    19 aa     -1.03558        0.227324E-01     1.25430    
guidesymopt> BEST orientation guidesym value     -23.38607102     for aa    -0.3799165818         2.225277607       -0.6778515313     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4261058     RMS=    0.7955654191E-02
guidesymcheck> mean and sd:         0.1740019563        0.2787411754 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.3120094550        1.3120094550       -2.6803349836
      47        1.4309778947        1.4309778947       -3.1831452327
guidesymcheck> suggest replacing atom       47 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57038 E=     -120.5460727148 steps=  117 RMS= 0.61802E-02                               t=     3446.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57039 E=     -120.5907489234 steps=  116 RMS= 0.63348E-02                               t=     3446.3
guidesymcheck> mean and sd:         0.1543858635        0.2074747741 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        0.8269148180        0.9567435970       -2.0285044073
      27        0.8648038249        0.9715913055       -3.9254470987
guidesymcheck> suggest replacing atom       27 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57040 E=     -119.6535316203 steps=  105 RMS= 0.78907E-02                               t=     3446.4
guidesymcheck> suggest replacing atom        1 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57041 E=     -120.2225581254 steps=   98 RMS= 0.72350E-02                               t=     3446.4
guidesymcheck> new minimum improves the energy from     -120.4261058     to     -120.5907489    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57042 E=    -120.181416856475     steps=  118 RMS= 0.63552E-02 Markov E=    -120.590748923446     t=     3446.5
guidesymopt> initial guidesym value for identity orientation=    -20.71203954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.42447723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06137570     iterations=    11 aa     -1.60058        -2.17268        -1.38021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90759627     iterations=    15 aa     -1.31452         2.27923        0.610213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83995158     iterations=    10 aa      2.17766        0.927346E-01    -2.07886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83995158     iterations=    10 aa      1.27177         1.19755        -1.15808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63884017     iterations=    13 aa     0.896761         1.02648         1.07147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99196279     iterations=    12 aa    -0.299001        -1.31134        0.719138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73639634     iterations=     6 aa    -0.795427        -2.41560       -0.462957    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.42447723     iterations=     8 aa      1.03361         1.00801         2.77950    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.42447723     iterations=    15 aa     -1.94726         1.03328        0.343552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89960688     iterations=    11 aa    -0.165314        -2.47054        -1.39017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04095935     iterations=    11 aa    -0.731823        0.745653        0.280216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89960688     iterations=    11 aa    -0.842412        -1.09929         2.26013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84838970     iterations=    13 aa     0.751702       -0.506315E-01    -1.69091    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.42447723     iterations=    24 aa     0.506027       -0.822700       -0.418082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77978416     iterations=     7 aa    -0.841507         1.67410        -1.77056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61245770     iterations=    10 aa    -0.555080         2.84994         1.47349    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.42447723     iterations=    20 aa     -2.24885        -1.30636         1.30824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77436503     iterations=    11 aa     -2.23778        -1.48273        0.161154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15107681     iterations=    19 aa     -1.08957        0.733096        -2.54140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15107681     iterations=     8 aa      2.08715        0.820940       -0.493652    
guidesymopt> BEST orientation guidesym value     -23.42447723     for aa      1.033610724         1.008014629         2.779497844     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5907489     RMS=    0.6355229830E-02
guidesymcheck> mean and sd:         0.1675311331        0.2628147046 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      21        0.9765087842        0.9765087842       -3.5691539542
       1        1.0604087594        1.0604087594       -2.0285044073
      27        1.1228562306        1.1228562306       -3.9254470987
guidesymcheck> suggest replacing atom       27 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57043 E=     -119.9752400723 steps=  134 RMS= 0.56150E-02                               t=     3446.6
guidesymcheck> suggest replacing atom       21 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57044 E=     -120.6871857843 steps=  122 RMS= 0.56238E-02                               t=     3446.7
guidesymcheck> mean and sd:         0.1688080945        0.2639990487 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        0.9850205078        1.0581886384       -2.3370478862
      18        1.3123750994        1.9468238262       -3.6839515907
guidesymcheck> suggest replacing atom       18 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57045 E=     -120.1426793685 steps=   80 RMS= 0.78885E-02                               t=     3446.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57046 E=     -120.2579624020 steps=   93 RMS= 0.72028E-02                               t=     3446.7
guidesymcheck> new minimum improves the energy from     -120.5907489     to     -120.6871858    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57047 E=    -120.842286158113     steps=   80 RMS= 0.54813E-02 Markov E=    -120.687185784294     t=     3446.8
guidesymopt> initial guidesym value for identity orientation=    -20.56523012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74957636    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95250037     iterations=    20 aa      1.92965        -1.97381        -1.35999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39742983     iterations=     8 aa    -0.673877        -2.16396       -0.545755    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.84951442     iterations=    16 aa     -1.66511         1.43859        0.724490E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.84951442     iterations=    20 aa     -1.35332       -0.895154        -3.11675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60555181     iterations=    10 aa     -1.39999       -0.715393        -1.41104    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82422821     iterations=    15 aa     -2.72838        -1.01798       -0.306764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.84951442     iterations=     7 aa      1.08277        0.288250         1.89463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75583101     iterations=    12 aa      2.12211       -0.932184E-01    0.389800    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.84951442     iterations=    17 aa     -1.09598         1.92683       -0.308057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64599388     iterations=     9 aa    -0.359685        0.611353E-01    -2.14500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56201770     iterations=    14 aa     -2.49071        0.255990        -2.02418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76370963     iterations=    13 aa     -2.86229        -1.19822        0.304874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77988246     iterations=    19 aa     0.570012        0.983128        -1.91825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95250037     iterations=    19 aa    -0.491520       -0.791881        0.582693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95250037     iterations=    19 aa      2.30629        0.172104       -0.670152    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.84951442     iterations=    19 aa      1.08727        0.444573         2.11964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95250037     iterations=    12 aa    -0.899900       -0.276702       -0.747453    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.84951442     iterations=     7 aa      1.08325        0.546281         2.25648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95250037     iterations=     8 aa      2.29525        -1.03784        -1.12328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80769461     iterations=    11 aa      1.10941       -0.757280        -1.35704    
guidesymopt> BEST orientation guidesym value     -23.84951442     for aa      1.082774974        0.2882496304         1.894630960     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8422862     RMS=    0.5481322507E-02
guidesymcheck> mean and sd:         0.1254036813        0.2688114224 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        0.9446760580        0.9446760580       -2.7491475064
      26        1.1788264137        1.1788264137       -3.6162902535
       1        1.2027817600        1.2027817600       -2.4042541636
guidesymcheck> suggest replacing atom        1 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57048 E=     -121.1143458077 steps=   64 RMS= 0.66260E-02                               t=     3446.9
guidesymcheck> suggest replacing atom       49 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57049 E=     -120.9218801784 steps=   47 RMS= 0.77436E-02                               t=     3446.9
guidesymcheck> mean and sd:         0.1231923426        0.2618989310 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.9115126739        0.9133498630       -3.6303603677
      38        1.0800152540        1.0992283922       -3.0074139190
      26        1.2402645006        2.4190909144       -3.6960958075
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57050 E=     -120.8416079958 steps=   65 RMS= 0.77174E-02                               t=     3446.9
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57051 E=     -120.4366630117 steps=  132 RMS= 0.76810E-02                               t=     3447.0
guidesymcheck> new minimum improves the energy from     -120.8422862     to     -121.1143458    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57052 E=    -119.556704016404     steps=   78 RMS= 0.74517E-02 Markov E=    -121.114345807681     t=     3447.0
guidesymopt> initial guidesym value for identity orientation=    -20.17863546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.53551522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29563902     iterations=     8 aa      1.26877        0.267206        -2.48861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78627012     iterations=    21 aa     -1.53475        0.848641        -2.47877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46833663     iterations=    12 aa      1.32807         1.19093       -0.806697    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.53551522     iterations=     6 aa     0.381148       -0.904398       -0.714977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26670031     iterations=     9 aa      2.46961       -0.498318       -0.163348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36045873     iterations=    10 aa      1.02368         1.02794        -1.21823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43948775     iterations=    12 aa     -1.07026         1.48627        -1.82733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44462654     iterations=     9 aa     0.682329        -1.60478        -2.18068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84475160     iterations=     8 aa     -2.67145       -0.786179E-01   -0.716326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38714336     iterations=     7 aa     0.161877       -0.114687        0.913546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26952059     iterations=    11 aa     -2.66600        -1.14674       -0.763801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35005234     iterations=     9 aa     0.137897       -0.126889         2.96011    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.53551522     iterations=    13 aa    -0.157647        -1.08951        -1.69917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49851384     iterations=    15 aa      1.84856       -0.361102       -0.763004E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37885909     iterations=     9 aa     0.987454         1.26434        -1.23099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46833663     iterations=     8 aa     -1.46289       -0.630216        -1.41159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49557192     iterations=    11 aa     -2.90678        0.857667       -0.520490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43310614     iterations=    11 aa     0.146507         1.11780         1.26551    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.53551522     iterations=    14 aa     -1.52129         1.56581       -0.183047E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84475160     iterations=    12 aa     0.696290        0.133555        -1.49904    
guidesymopt> BEST orientation guidesym value     -24.53551522     for aa    -0.1576471639        -1.089513565        -1.699170229     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1143458     RMS=    0.7451656823E-02
guidesymcheck> mean and sd:         0.0324797854        0.1772441674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4310285230        1.4310285230       -2.2371583238
guidesymcheck> mean and sd:         0.0321300307        0.1744846802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4086442235        2.8396727465       -2.2371583238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57053 E=    -120.894035875713     steps=   82 RMS= 0.66599E-02 Markov E=    -121.114345807681     t=     3447.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57054 E=    -121.114411014879     steps=   80 RMS= 0.66212E-02 Markov E=    -121.114345807681     t=     3447.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57055 E=    -121.009390794764     steps=   76 RMS= 0.65955E-02 Markov E=    -121.114411014879     t=     3447.2
guidesymopt> initial guidesym value for identity orientation=    -20.30985411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.98985854    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39464204     iterations=     8 aa    -0.795663E-01   -0.175241        -1.70235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63657105     iterations=     9 aa     0.617116E-01    -2.46606        -1.79719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46226041     iterations=     8 aa     0.759202        -1.48211        -2.08744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55360449     iterations=    17 aa     0.520176       -0.444278E-02   -0.567608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74758210     iterations=    12 aa     0.432859         1.92096        0.434548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72736273     iterations=    11 aa     -2.09886        -1.35569       -0.316451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34953830     iterations=     9 aa    -0.254050E-01     2.33580        -1.92112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72736273     iterations=     6 aa     0.480661        0.471923       -0.325820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28555822     iterations=     9 aa     0.705685        -1.90553         1.97599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74758210     iterations=    14 aa      2.25528       -0.311943        -1.42258    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.98985854     iterations=    12 aa     -2.03533        -1.83904         1.41782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57071716     iterations=     9 aa      1.41134       -0.917713       -0.166991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47750707     iterations=     8 aa     -2.29522       -0.237688        -2.02271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63657105     iterations=     6 aa    -0.906338         1.05781        -1.38279    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.98985854     iterations=    20 aa     -1.17967         1.85421       -0.255662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57071716     iterations=     8 aa    -0.583318         1.46242        -1.16658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50291327     iterations=     8 aa    -0.794008        0.531928        0.641486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46447007     iterations=    11 aa      1.74461         2.60057        0.321683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49869203     iterations=     9 aa    -0.729498         1.12671        0.402851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74758210     iterations=    12 aa     0.830657        -1.21249         1.96747    
guidesymopt> BEST orientation guidesym value     -23.98985854     for aa     -1.179668547         1.854211256       -0.2556621859     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0093908     RMS=    0.6595456885E-02
guidesymcheck> mean and sd:         0.0822306573        0.2145277198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4519804926        1.4519804926       -2.2112887345
guidesymcheck> mean and sd:         0.0712544238        0.1536296414 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      38        0.5339227377        0.6342891459       -2.7932727972
      49        0.6051162337        1.0878805924       -3.0551911273
      58        0.7582915810        2.2102720737       -2.2112887345
guidesymcheck> suggest replacing atom       58 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57056 E=     -120.8228655083 steps=   60 RMS= 0.61126E-02                               t=     3447.3
guidesymcheck> suggest replacing atom       38 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57057 E=     -121.2693428618 steps=   67 RMS= 0.76089E-02                               t=     3447.3
guidesymcheck> new minimum improves the energy from     -121.0093908     to     -121.2693429    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57058 E=    -121.270133745868     steps=   72 RMS= 0.65219E-02 Markov E=    -121.269342861825     t=     3447.4
guidesymopt> initial guidesym value for identity orientation=    -20.18434952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.89288953    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70785044     iterations=    13 aa      2.07747        0.874942        0.882042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38149786     iterations=     7 aa    -0.253217       -0.115902         1.62717    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48584691     iterations=    11 aa    -0.602467       -0.559252        0.127846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67937825     iterations=     7 aa    -0.750100        0.569031         2.88282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48457883     iterations=    12 aa     0.246313         2.04595       -0.263547E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48479815     iterations=    13 aa     -2.49877         2.10052       -0.329933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52095189     iterations=    11 aa     -1.27073        -1.39200         2.02555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31787132     iterations=     8 aa     0.296082        0.451059         1.52454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49970689     iterations=     8 aa     -2.15246        0.693639         2.15133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52095189     iterations=     7 aa      1.74804        0.314278        0.986369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48182864     iterations=    13 aa    -0.198524        -2.43919        -1.81060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52095189     iterations=     9 aa      1.71964        0.681958         1.26719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38149786     iterations=     7 aa    -0.253909       -0.111224         1.59462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42016361     iterations=     8 aa     0.106438         1.17346         1.33555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16892057     iterations=     7 aa     -1.59563       -0.359095       -0.602764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31787132     iterations=     8 aa     -2.33182         1.46282       -0.477053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48457883     iterations=    12 aa     -2.64596        0.341158         1.60026    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.89288953     iterations=     9 aa     0.175751       -0.989526        -1.13260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49970689     iterations=    13 aa      1.04023        -1.37493         1.46845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45234484     iterations=    11 aa     -2.45547       -0.110360       -0.841390    
guidesymopt> BEST orientation guidesym value     -23.89288953     for aa     -2.073144245        0.8249052205        0.4461092528     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2701337     RMS=    0.6521851039E-02
guidesymcheck> mean and sd:         0.0730582463        0.1632928585 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        0.8259468131        0.8259468131       -2.5109255912
       1        0.8299994135        0.8299994135       -3.4699854999
guidesymcheck> suggest replacing atom        1 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57059 E=     -120.7390494716 steps=   88 RMS= 0.53618E-02                               t=     3447.4
guidesymcheck> suggest replacing atom       49 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57060 E=     -121.2672944260 steps=   36 RMS= 0.78777E-02                               t=     3447.5
guidesymcheck> mean and sd:         0.0743582267        0.1694948530 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        0.8299994135        0.9560366429       -2.2040468727
      49        0.9091455586        1.7350923717       -2.7309871745
guidesymcheck> suggest replacing atom       49 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57061 E=     -121.3068992642 steps=   48 RMS= 0.69618E-02                               t=     3447.5
guidesymcheck> suggest replacing atom       38 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57062 E=     -120.5177596554 steps=   44 RMS= 0.59116E-02                               t=     3447.5
guidesymcheck> new minimum improves the energy from     -121.2701337     to     -121.3068993    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57063 E=    -121.306799550742     steps=   67 RMS= 0.67832E-02 Markov E=    -121.306899264215     t=     3447.5
guidesymopt> initial guidesym value for identity orientation=    -20.50944252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.43139056    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71283437     iterations=    11 aa    -0.998864        -1.92329        0.662572E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48768020     iterations=     8 aa    -0.309563E-01    0.499526       -0.248665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67086399     iterations=    10 aa      1.18352        0.729436         1.55788    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76816155     iterations=    13 aa    -0.762759         1.33564       -0.907382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65811616     iterations=    10 aa     0.933382        0.961297         1.10593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01401388     iterations=    10 aa    -0.137694         1.29386        -1.89179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73950002     iterations=     9 aa     -1.23497         2.22203         1.58529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00191735     iterations=     7 aa     0.928136E-01     1.96902        0.668993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01401388     iterations=     9 aa    -0.289969        -2.45503        -1.43576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41927776     iterations=    10 aa     0.634027        0.812797        -1.23182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73950002     iterations=     7 aa     0.313747        -1.34938         2.01322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01401388     iterations=     7 aa      1.30226        -1.66887       -0.628725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69411695     iterations=     9 aa      2.40153       -0.367333         1.85142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41927776     iterations=    11 aa     -1.31740        0.201374         2.52698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76816155     iterations=     7 aa      1.46990         1.46722         1.79633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81923233     iterations=    15 aa     -1.92258         1.64093        -1.55240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63781982     iterations=     9 aa    -0.428740        0.106399        -2.54563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45076625     iterations=    11 aa     0.316235       -0.621409         1.60842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41927776     iterations=    13 aa     -1.61873        -1.66478       -0.850447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65811616     iterations=     8 aa     -1.17092        -1.66598         1.06737    
guidesymopt> BEST orientation guidesym value     -24.43139056     for aa     -2.209935369        0.4976512024        0.6247405313     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3067996     RMS=    0.6783236044E-02
guidesymcheck> mean and sd:         0.0480304185        0.1307189597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        0.8689407758        0.8689407758       -2.7911425818
guidesymcheck> mean and sd:         0.0486152646        0.1344217529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        0.9063709245        1.7753117002       -2.7911425818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57064 E=    -121.307652166220     steps=   70 RMS= 0.50842E-02 Markov E=    -121.306799550742     t=     3447.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57065 E=    -121.307269347701     steps=   85 RMS= 0.60091E-02 Markov E=    -121.307652166220     t=     3447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57066 E=    -120.611432375410     steps=   94 RMS= 0.75243E-02 Markov E=    -121.307269347701     t=     3447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57067 E=    -121.305362246026     steps=   76 RMS= 0.79327E-02 Markov E=    -121.307269347701     t=     3447.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57068 E=    -118.508455836662     steps=   77 RMS= 0.76947E-02 Markov E=    -121.305362246026     t=     3447.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57069 E=    -120.337222719923     steps=   80 RMS= 0.72832E-02 Markov E=    -121.305362246026     t=     3447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57070 E=    -121.306954024062     steps=   57 RMS= 0.63876E-02 Markov E=    -121.305362246026     t=     3447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57071 E=    -121.306977945728     steps=   58 RMS= 0.57482E-02 Markov E=    -121.306954024062     t=     3447.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57072 E=    -119.060347073087     steps=  113 RMS= 0.74731E-02 Markov E=    -121.306977945728     t=     3448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57073 E=    -121.307523542640     steps=   61 RMS= 0.72860E-02 Markov E=    -121.306977945728     t=     3448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57074 E=    -121.306890387614     steps=   62 RMS= 0.61662E-02 Markov E=    -121.307523542640     t=     3448.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57075 E=    -120.041467114007     steps=   72 RMS= 0.79517E-02 Markov E=    -121.306890387614     t=     3448.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57076 E=    -120.457144707340     steps=  109 RMS= 0.59615E-02 Markov E=    -121.306890387614     t=     3448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57077 E=    -120.690063306556     steps=   72 RMS= 0.72039E-02 Markov E=    -121.306890387614     t=     3448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57078 E=    -120.579063239542     steps=   90 RMS= 0.66765E-02 Markov E=    -121.306890387614     t=     3448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57079 E=    -121.306770351092     steps=   51 RMS= 0.68186E-02 Markov E=    -121.306890387614     t=     3448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57080 E=    -121.179992501686     steps=   63 RMS= 0.75753E-02 Markov E=    -121.306770351092     t=     3448.3
guidesymopt> initial guidesym value for identity orientation=    -20.48670095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.15147459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90319473     iterations=    10 aa      1.94246        0.754227       -0.866546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63472688     iterations=     9 aa    -0.203001       -0.135978        -2.77276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56986703     iterations=    11 aa      1.32653       -0.941671         1.28582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67815663     iterations=     7 aa     0.602968        -1.68459        -1.08743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40127056     iterations=    18 aa      2.60570       -0.654862        0.999380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81509668     iterations=    13 aa      1.24489        0.237926        0.719586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93580094     iterations=    19 aa     -2.69769        0.951888       -0.835460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68965428     iterations=    11 aa     -1.42061        -1.50912        -1.53578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92478563     iterations=    12 aa     0.138650       -0.961454         2.01856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92478563     iterations=    15 aa      2.44045       -0.522827       -0.792942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62768847     iterations=    11 aa     -1.22655        -1.78279       -0.117179    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67940144     iterations=     8 aa     -1.26608       -0.373432        -2.15562    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.15147459     iterations=    12 aa      1.10122        0.505425         2.21753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93287505     iterations=    16 aa     -1.10433        -1.26940         3.13616    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93287505     iterations=    11 aa    -0.967496        0.330195         1.14337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85327951     iterations=    21 aa     0.946726        0.560384       -0.343824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67815663     iterations=    10 aa     -1.15010        0.936297       -0.305569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67882252     iterations=     9 aa      1.01847         1.58975         1.08559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40127056     iterations=    21 aa      2.36481        -1.07850        0.881559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90319473     iterations=    10 aa    -0.212540         2.05432        0.795191    
guidesymopt> BEST orientation guidesym value     -24.15147459     for aa     -2.343094383       -0.3877973251E-01    0.8721640950     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1799925     RMS=    0.7575289947E-02
guidesymcheck> mean and sd:         0.0908353819        0.2151513720 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.8196893323        0.8196893323       -3.4775067417
      44        0.8748454116        0.8748454116       -2.7492952688
       1        1.0975673729        1.0975673729       -2.5633250874
guidesymcheck> suggest replacing atom        1 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57081 E=     -121.2672934635 steps=   62 RMS= 0.64421E-02                               t=     3448.4
guidesymcheck> suggest replacing atom       22 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57082 E=     -120.5348918023 steps=   92 RMS= 0.75165E-02                               t=     3448.5
guidesymcheck> mean and sd:         0.0881387595        0.2032618518 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.8196893323        1.6945347439       -2.9345137187
      48        0.8770498818        0.8830018808       -3.4820382097
       1        0.9227790719        2.0203464448       -2.7231693152
guidesymcheck> suggest replacing atom        1 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57083 E=     -120.6043775406 steps=   62 RMS= 0.66652E-02                               t=     3448.5
guidesymcheck> suggest replacing atom       44 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57084 E=     -120.1182198028 steps=   54 RMS= 0.53126E-02                               t=     3448.5
guidesymcheck> new minimum improves the energy from     -121.1799925     to     -121.2672935    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57085 E=    -121.075404810874     steps=  108 RMS= 0.75884E-02 Markov E=    -121.267293463472     t=     3448.6
guidesymopt> initial guidesym value for identity orientation=    -20.50876082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.17674025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.17674025     iterations=     7 aa     0.279939       -0.951869       -0.905940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77507901     iterations=     6 aa     0.699848         1.41783       -0.338945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59859667     iterations=    18 aa     -1.91202         1.29910       -0.921852    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.17674025     iterations=    20 aa     0.779367         2.34475        -1.13906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41598839     iterations=    14 aa     0.949133E-01     1.39518        -1.13042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51298867     iterations=     8 aa      2.99604       -0.148548       -0.534613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76806014     iterations=     9 aa    -0.272041        -2.14489        0.991999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76666031     iterations=    14 aa      1.77859        -1.32274        0.421486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41598839     iterations=    14 aa      1.08113         1.29633        -2.11757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76806014     iterations=     8 aa      1.24183       -0.388637        -1.65440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68971763     iterations=     6 aa      1.35393        0.427517        0.644410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51298867     iterations=    11 aa    -0.316460       -0.228518        -1.24980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00812457     iterations=    12 aa      1.84353         1.38448         1.19162    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.17674025     iterations=    13 aa    -0.592361         2.16633       -0.568670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64355492     iterations=    15 aa     -1.55601       -0.989288         1.69912    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.17674025     iterations=     7 aa     0.760642         2.34668        -1.13286    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72782452     iterations=    14 aa      1.41732         1.06616        0.685687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68971763     iterations=     8 aa      1.30664       -0.522740       -0.496815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67025782     iterations=     9 aa    -0.643684        -1.66702       -0.278234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64398002     iterations=    14 aa     -1.25169       -0.442223        -2.00052    
guidesymopt> BEST orientation guidesym value     -24.17674025     for aa     0.7793672487         2.344747283        -1.139056157     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0754048     RMS=    0.7588438614E-02
guidesymcheck> mean and sd:         0.0782877811        0.2057217648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.3826390993        1.3826390993       -2.6503645831
guidesymcheck> mean and sd:         0.0716652244        0.1667580088 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        0.6935662540        0.7172876876       -3.5460120880
      44        0.9587954680        2.3414345673       -2.6503645831
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57086 E=     -120.5447530595 steps=   51 RMS= 0.61295E-02                               t=     3448.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57087 E=     -120.0508968503 steps=   60 RMS= 0.72430E-02                               t=     3448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57088 E=    -119.749868933709     steps=   81 RMS= 0.77945E-02 Markov E=    -121.075404810874     t=     3448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57089 E=    -120.904888987667     steps=   59 RMS= 0.79934E-02 Markov E=    -121.075404810874     t=     3448.8
guidesymopt> initial guidesym value for identity orientation=    -20.65766051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.04098427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77945822     iterations=    14 aa    -0.186024         2.17635         2.23285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07543657     iterations=     9 aa      1.33310        -2.43371        0.759410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94136478     iterations=     8 aa     0.409754         2.38852        0.758092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03603723     iterations=    11 aa     -1.25305         1.86489         1.42152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69456162     iterations=    13 aa     0.872735        0.456295        0.437967    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.04098427     iterations=    12 aa      1.17112         2.28222        -1.24999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81839841     iterations=    25 aa     0.954277         2.98233        0.442473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03603723     iterations=     6 aa      1.76807        0.921190       -0.717471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07543657     iterations=    17 aa     -2.69328         1.00501       -0.854659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03603723     iterations=    14 aa      1.75485       -0.787780         2.73970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65631652     iterations=     7 aa      1.58731        0.922366        -1.98727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86407253     iterations=    21 aa    -0.204295         1.81441        -2.29828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94136478     iterations=     8 aa      2.03523         1.06821       -0.157112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80338216     iterations=    10 aa    -0.375640        -1.72678         1.80294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88740376     iterations=    12 aa      1.65713        -1.50966        0.216679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63145782     iterations=     9 aa    -0.616694       -0.156142        0.458857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88740376     iterations=    12 aa    -0.478996        0.773265       -0.145350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90883593     iterations=    15 aa     0.917280        0.663704       -0.267528E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.04098427     iterations=    14 aa      1.10173        0.431956         2.12044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07543657     iterations=    14 aa     -2.46032         1.73412       -0.922502    
guidesymopt> BEST orientation guidesym value     -24.04098427     for aa     -2.304546311        -1.119449659         1.246392052     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9048890     RMS=    0.7993358224E-02
guidesymcheck> mean and sd:         0.0901385260        0.2018929099 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        0.9358299216        0.9358299216       -2.6761745489
      30        1.1523850596        1.1523850596       -2.5578347775
guidesymcheck> suggest replacing atom       30 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57090 E=     -120.6643844664 steps=   38 RMS= 0.72725E-02                               t=     3448.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57091 E=     -120.6297434124 steps=   41 RMS= 0.60540E-02                               t=     3448.9
guidesymcheck> mean and sd:         0.0835200478        0.1714366243 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        0.7400801804        0.9184463179       -3.0292438204
      44        0.9245521977        1.8603821193       -2.3736070537
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57092 E=     -120.6271660661 steps=   34 RMS= 0.75501E-02                               t=     3448.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57093 E=     -120.0507077997 steps=   65 RMS= 0.61451E-02                               t=     3448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57094 E=    -119.191737664214     steps=  111 RMS= 0.59947E-02 Markov E=    -120.904888987667     t=     3449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57095 E=    -120.905190821796     steps=   66 RMS= 0.75041E-02 Markov E=    -120.904888987667     t=     3449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57096 E=    -120.259624128012     steps=  105 RMS= 0.58069E-02 Markov E=    -120.905190821796     t=     3449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57097 E=    -120.905225149807     steps=   60 RMS= 0.57006E-02 Markov E=    -120.905190821796     t=     3449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57098 E=    -119.695942467082     steps=  107 RMS= 0.59585E-02 Markov E=    -120.905225149807     t=     3449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57099 E=    -120.917588341631     steps=   52 RMS= 0.64286E-02 Markov E=    -120.905225149807     t=     3449.2
guidesymopt> initial guidesym value for identity orientation=    -20.82283803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.87017894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79628068     iterations=     9 aa      2.66682         1.03039       -0.407767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17106735     iterations=     9 aa     -1.04196       -0.386617         1.27991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84336654     iterations=     8 aa      1.17559        0.890983         1.25871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85713089     iterations=    13 aa     0.471593         1.28398       -0.488469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84336654     iterations=     8 aa    -0.245099         2.24201        -1.77361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.26221652     iterations=    10 aa     0.765200       -0.135905E-01    -2.02926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85738375     iterations=    13 aa    -0.621533        -1.62672         2.01818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85738375     iterations=     8 aa     -1.19647        0.787106       -0.876552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79628068     iterations=    12 aa      2.35920         1.53907       -0.317578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85738375     iterations=     7 aa      1.58112       -0.888672       -0.657852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07868546     iterations=    10 aa    -0.950282        0.759697        -2.41883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66014956     iterations=     7 aa    -0.621016       -0.991839         1.50175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07868546     iterations=    15 aa    -0.299651       -0.914035         1.11154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07868546     iterations=    13 aa      2.12849        0.746172       -0.343591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26221652     iterations=    21 aa     -2.41828       -0.938006       -0.527950    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.87017894     iterations=    14 aa     -2.22984        0.441087        0.658003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50952740     iterations=     6 aa    -0.227245        -2.16362       -0.147860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11918081     iterations=     9 aa    -0.875655         1.96017         1.25853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17106735     iterations=     7 aa     -1.05564       -0.109383        0.827221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66014956     iterations=    22 aa     0.525340E-01    -1.46204         2.50508    
guidesymopt> BEST orientation guidesym value     -23.87017894     for aa     -2.283784290        -1.201874129         1.270505037     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9175883     RMS=    0.6428635061E-02
guidesymcheck> mean and sd:         0.1263799418        0.2626068166 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.0058178109        1.0058178109       -3.6239961372
      30        1.1305182615        1.1305182615       -2.6319751771
      26        1.1751699138        1.1751699138       -3.6812806561
guidesymcheck> suggest replacing atom       26 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57100 E=     -119.3681123498 steps=   90 RMS= 0.64937E-02                               t=     3449.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57101 E=     -120.9177095290 steps=   21 RMS= 0.62357E-02                               t=     3449.3
guidesymcheck> mean and sd:         0.1204301074        0.2461879501 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.8981704414        1.8070199711       -2.7305358083
      55        1.0982832595        1.1149054724       -3.2792819215
      34        1.2014462497        2.2072640606       -3.6239182071
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57102 E=     -120.8639492886 steps=   80 RMS= 0.63164E-02                               t=     3449.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57103 E=     -119.8345342187 steps=  104 RMS= 0.67794E-02                               t=     3449.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57104 E=    -120.739828480272     steps=  118 RMS= 0.47996E-02 Markov E=    -120.917588341631     t=     3449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57105 E=    -120.546626587193     steps=   82 RMS= 0.68615E-02 Markov E=    -120.917588341631     t=     3449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57106 E=    -120.916981316003     steps=   48 RMS= 0.75001E-02 Markov E=    -120.917588341631     t=     3449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57107 E=    -121.050422982702     steps=   62 RMS= 0.64353E-02 Markov E=    -120.916981316003     t=     3449.6
guidesymopt> initial guidesym value for identity orientation=    -20.68777755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69189929    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.09122466     iterations=     9 aa    -0.118946         2.30455       -0.793976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57482708     iterations=    10 aa     0.219722E-01     1.97201       -0.384784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77169744     iterations=     9 aa    -0.284927       -0.170009         1.89541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77169744     iterations=    11 aa    -0.221627        0.183003       -0.542656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14069413     iterations=    15 aa    -0.973419        -2.33392        0.121535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83363995     iterations=     8 aa     0.448673       -0.123795        0.763707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75791173     iterations=     6 aa      1.41145         1.00367        0.564640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96100390     iterations=     9 aa     -2.20595         1.04373        -1.14622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.22235185     iterations=     6 aa     0.730471        -1.28368         1.79265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03227454     iterations=     9 aa      1.50571         1.78708        0.228857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46023589     iterations=     8 aa     -1.60324         1.11657        -1.78362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52480237     iterations=    12 aa    -0.804238       -0.103602E-01    -2.52326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14069413     iterations=     9 aa     0.424205        0.454083       -0.396652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85873598     iterations=     6 aa      1.93532        -2.30598        0.449369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82064655     iterations=     9 aa    -0.215430         1.81199        -2.26177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00996356     iterations=     7 aa     0.837892        -2.25609         1.45657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03227454     iterations=    30 aa      1.94905        -2.00008        -1.19691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55980733     iterations=     9 aa      2.33862        -1.02442       -0.356893    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78392628     iterations=    10 aa     -1.08304         1.06358         1.39672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54009485     iterations=     9 aa    -0.682399       -0.378240E-01     2.62619    
guidesymopt> BEST orientation guidesym value     -24.09122466     for aa    -0.1189463039         2.304551536       -0.7939759819     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0504230     RMS=    0.6435311972E-02
guidesymcheck> mean and sd:         0.1123040437        0.2805120324 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.1441166354        1.1441166354       -3.6059512912
      26        1.2707663209        1.2707663209       -3.7418269402
      44        1.3395517694        1.3395517694       -2.7050031804
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57108 E=     -121.0511058137 steps=   56 RMS= 0.65781E-02                               t=     3449.6
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57109 E=     -120.3222365600 steps=   65 RMS= 0.54020E-02                               t=     3449.7
guidesymcheck> mean and sd:         0.1024106387        0.2411867986 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.9323087482        2.2718605176       -2.5900921601
      55        1.0479420984        1.0756083978       -3.1506041490
      34        1.1410059588        2.2851225942       -2.3519110513
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57110 E=     -120.7568207972 steps=   37 RMS= 0.71217E-02                               t=     3449.7
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57111 E=     -120.7137336354 steps=   67 RMS= 0.71584E-02                               t=     3449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57112 E=    -120.585598972080     steps=   88 RMS= 0.79359E-02 Markov E=    -121.050422982702     t=     3449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57113 E=    -120.447799030308     steps=   70 RMS= 0.79335E-02 Markov E=    -121.050422982702     t=     3449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57114 E=    -121.049927028142     steps=   53 RMS= 0.72874E-02 Markov E=    -121.050422982702     t=     3449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57115 E=    -120.938458005160     steps=  131 RMS= 0.65206E-02 Markov E=    -121.049927028142     t=     3449.9
guidesymopt> initial guidesym value for identity orientation=    -20.65143375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88612319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23148819     iterations=    12 aa     -1.17254         1.87032         1.38670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67521433     iterations=    12 aa     0.756392        -1.01953         1.25866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04861894     iterations=     9 aa    -0.232527       -0.585604        -2.57046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94892180     iterations=     7 aa     -1.48147        -2.02691       -0.106838    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.50442536     iterations=    12 aa     0.336008       -0.922615       -0.805051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82522000     iterations=    10 aa      2.43363       -0.486168E-01   -0.605286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94892180     iterations=    13 aa      1.43838        -2.31425        0.778943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50013603     iterations=     7 aa     0.932702E-01    -1.88480        -1.48592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75955552     iterations=     8 aa     0.111257E-01   -0.410918        0.615100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59521516     iterations=     9 aa     0.376271       -0.431365        -1.95471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59345482     iterations=     9 aa      2.46832        0.663380         1.32723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.23148819     iterations=     8 aa     -1.47130        0.745169E-01    -1.84482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26201722     iterations=    12 aa    -0.958780         1.10907        0.704798    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37150592     iterations=     9 aa     -1.30942         1.16335       -0.776112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92737866     iterations=    12 aa    -0.997907        0.334391        0.440662E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23148819     iterations=    13 aa      1.92839        0.641265       -0.940831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81459155     iterations=    13 aa     -2.11078        0.112142       -0.924806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66658286     iterations=     6 aa     -1.65016       -0.429316        -1.74630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59072373     iterations=     9 aa    -0.649789        0.585304        0.212692    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26201722     iterations=    16 aa      1.21769        -1.27836        0.703534    
guidesymopt> BEST orientation guidesym value     -23.50442536     for aa     0.3360075051       -0.9226153826       -0.8050512625     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9384580     RMS=    0.6520599733E-02
guidesymcheck> mean and sd:         0.1640941649        0.2990868633 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.1201656661        1.1201656661       -3.3349997916
      26        1.1670316601        1.1670316601       -3.8522408785
      44        1.1749295144        1.1749295144       -2.8581513823
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57116 E=     -120.2418183864 steps=   77 RMS= 0.66379E-02                               t=     3450.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57117 E=     -120.6338656307 steps=   59 RMS= 0.62053E-02                               t=     3450.0
guidesymcheck> mean and sd:         0.1671006566        0.3072051639 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.1703914286        2.2905570947       -3.0216497179
      44        1.2339547483        2.4088842627       -3.4040492899
      34        1.2534483070        1.2587790738       -3.4202207907
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57118 E=     -118.6636721358 steps=   87 RMS= 0.70499E-02                               t=     3450.1
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57119 E=     -120.9388050277 steps=   37 RMS= 0.78469E-02                               t=     3450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57120 E=    -120.420393035296     steps=  123 RMS= 0.59210E-02 Markov E=    -120.938458005160     t=     3450.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57121 E=    -120.316643368692     steps=  126 RMS= 0.64525E-02 Markov E=    -120.938458005160     t=     3450.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57122 E=    -121.075706193517     steps=   85 RMS= 0.65197E-02 Markov E=    -120.938458005160     t=     3450.3
guidesymopt> initial guidesym value for identity orientation=    -20.71827706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72333957    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78294214     iterations=     7 aa    -0.367327        -1.70042         1.76902    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98403966     iterations=    11 aa      2.46733        0.688564         1.11687    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22668290     iterations=     8 aa     -1.57424        0.731475        -2.40693    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.03483847     iterations=    22 aa      1.09227        0.181375         1.74675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50636356     iterations=     8 aa     0.366390E-02    -1.71966        0.790811    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66621297     iterations=     9 aa     0.420551       -0.330660         2.46486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03461463     iterations=    14 aa    -0.818457        0.760751        -2.56715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99286983     iterations=     8 aa    -0.348900        0.699435       -0.834737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81111271     iterations=    11 aa     0.554078        -1.02328         1.08419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78294214     iterations=     9 aa     -1.36299       -0.504216        0.194514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22668290     iterations=     9 aa    -0.329008        -1.21475        0.480982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95500865     iterations=    11 aa     0.709648E-02    0.956655         1.33584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00958717     iterations=    20 aa      2.33781        -1.74226         1.79733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66621297     iterations=     6 aa      2.96602       -0.236380       -0.591435    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.03483847     iterations=     6 aa     -2.08983        -1.74811         1.40717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66621297     iterations=     6 aa      1.95906         1.94855       -0.241828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76317243     iterations=    10 aa     0.174258        0.185337         2.25891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83410375     iterations=     9 aa     0.507507        0.204944         2.03672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50636356     iterations=    23 aa     -1.71152       -0.518083        -1.12175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22668290     iterations=     8 aa    -0.266928         1.98725        0.899167    
guidesymopt> BEST orientation guidesym value     -24.03483847     for aa     -2.089829869        -1.748105950         1.407170322     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0757062     RMS=    0.6519686502E-02
guidesymcheck> mean and sd:         0.1144671404        0.2807571467 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.1111082725        1.1111082725       -3.6030389764
      26        1.2651260841        1.2651260841       -3.7956191269
      44        1.3742248521        1.3742248521       -2.6524073834
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57123 E=     -121.0507076469 steps=   58 RMS= 0.57120E-02                               t=     3450.4
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57124 E=     -120.3224421126 steps=   64 RMS= 0.58930E-02                               t=     3450.4
guidesymcheck> mean and sd:         0.1050315762        0.2424714615 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.9946916726        2.3689165247       -2.5906726657
      55        1.0297882089        1.0639041802       -3.1522899244
      34        1.1221032158        2.2332114882       -2.3533556434
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57125 E=     -120.8638822206 steps=   41 RMS= 0.71236E-02                               t=     3450.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57126 E=     -120.7148979757 steps=   78 RMS= 0.63602E-02                               t=     3450.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57127 E=    -119.827041899626     steps=  124 RMS= 0.75912E-02 Markov E=    -121.075706193517     t=     3450.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57128 E=    -120.012163350040     steps=   78 RMS= 0.78347E-02 Markov E=    -121.075706193517     t=     3450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57129 E=    -120.353266763097     steps=   50 RMS= 0.72143E-02 Markov E=    -121.075706193517     t=     3450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57130 E=    -121.050473515028     steps=   62 RMS= 0.67532E-02 Markov E=    -121.075706193517     t=     3450.6
guidesymopt> initial guidesym value for identity orientation=    -20.74191600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74551425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65540402     iterations=    11 aa      1.62063       -0.646389         1.54487    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88901797     iterations=     7 aa     -1.17480         2.70232       -0.711639    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10209635     iterations=    10 aa     0.397487        -1.12846         2.23610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10209635     iterations=     7 aa     0.523753        -1.13194         2.39873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82816326     iterations=     5 aa     0.167582       -0.421986         1.35894    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.19203117     iterations=     7 aa    -0.871214        -1.05400        -2.62991    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.19203117     iterations=     9 aa     -2.04117        0.873962        0.432603    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.19203117     iterations=    17 aa     0.862807       -0.443155        0.582921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82816326     iterations=    11 aa    -0.446230       -0.173854        -1.74493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72349164     iterations=    12 aa    -0.556828E-01    0.334388        -1.92718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80777095     iterations=     7 aa     0.159469        0.857148        0.954844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65540402     iterations=    10 aa      1.91304       -0.168091         1.94538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05346235     iterations=    11 aa    -0.760065        0.481989        0.575552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74763806     iterations=     8 aa     -1.37386        -2.97474        0.245466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67286530     iterations=     7 aa     0.212817         2.40821        -1.97025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88812444     iterations=     9 aa      1.64354        0.720935        -1.45488    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.19203117     iterations=    13 aa      1.10627        0.504007         2.20511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71311684     iterations=    15 aa      1.66340       -0.473175       -0.783015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80188391     iterations=     8 aa     -1.05578        -1.06674         1.39383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74763806     iterations=     7 aa     0.244246       -0.450767E-01     2.02929    
guidesymopt> BEST orientation guidesym value     -24.19203117     for aa    -0.8712141124        -1.054000470        -2.629907673     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0504735     RMS=    0.6753246632E-02
guidesymcheck> mean and sd:         0.0997077299        0.2316483783 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      44        0.9469628224        0.9469628224       -2.7015111971
      26        0.9832325916        0.9832325916       -3.7405405496
      55        1.0291080768        1.0291080768       -3.2326771307
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57131 E=     -120.7476913986 steps=   52 RMS= 0.73030E-02                               t=     3450.7
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57132 E=     -120.3465101172 steps=   82 RMS= 0.61037E-02                               t=     3450.7
guidesymcheck> mean and sd:         0.1092008444        0.2700155768 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.0759645209        2.1050725977       -3.4151436088
      34        1.1421968361        1.1491801726       -2.6421506015
      44        1.3487014628        2.2956642852       -3.4766995114
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57133 E=     -120.7142292365 steps=   86 RMS= 0.66787E-02                               t=     3450.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57134 E=     -120.7761656682 steps=   36 RMS= 0.67361E-02                               t=     3450.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57135 E=    -120.252758236250     steps=   68 RMS= 0.65059E-02 Markov E=    -121.050473515028     t=     3450.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57136 E=    -121.049380207440     steps=   51 RMS= 0.75999E-02 Markov E=    -121.050473515028     t=     3450.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57137 E=    -120.905360538604     steps=   68 RMS= 0.57262E-02 Markov E=    -121.049380207440     t=     3450.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57138 E=    -119.730527510462     steps=   90 RMS= 0.78894E-02 Markov E=    -121.049380207440     t=     3451.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57139 E=    -121.049786020561     steps=   53 RMS= 0.78810E-02 Markov E=    -121.049380207440     t=     3451.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57140 E=    -120.493429181570     steps=  127 RMS= 0.55511E-02 Markov E=    -121.049786020561     t=     3451.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57141 E=    -120.020379076659     steps=   72 RMS= 0.76281E-02 Markov E=    -121.049786020561     t=     3451.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57142 E=    -121.050599093023     steps=   76 RMS= 0.54166E-02 Markov E=    -121.049786020561     t=     3451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57143 E=    -120.050636068628     steps=   92 RMS= 0.60068E-02 Markov E=    -121.050599093023     t=     3451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57144 E=    -120.742420760262     steps=   71 RMS= 0.68503E-02 Markov E=    -121.050599093023     t=     3451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57145 E=    -121.051221885693     steps=   56 RMS= 0.53931E-02 Markov E=    -121.050599093023     t=     3451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57146 E=    -119.909819521812     steps=   85 RMS= 0.67366E-02 Markov E=    -121.051221885693     t=     3451.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57147 E=    -121.050117344311     steps=  100 RMS= 0.72745E-02 Markov E=    -121.051221885693     t=     3451.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57148 E=    -119.328325538572     steps=   87 RMS= 0.52396E-02 Markov E=    -121.050117344311     t=     3451.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57149 E=    -121.051222447765     steps=   48 RMS= 0.63121E-02 Markov E=    -121.050117344311     t=     3451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57150 E=    -121.050966374040     steps=   59 RMS= 0.78653E-02 Markov E=    -121.051222447765     t=     3451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57151 E=    -120.538339313006     steps=   93 RMS= 0.68627E-02 Markov E=    -121.050966374040     t=     3451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57152 E=    -120.060906747350     steps=  118 RMS= 0.70516E-02 Markov E=    -121.050966374040     t=     3451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57153 E=    -119.526187488965     steps=  109 RMS= 0.61173E-02 Markov E=    -121.050966374040     t=     3451.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57154 E=    -121.051261384115     steps=   68 RMS= 0.54854E-02 Markov E=    -121.050966374040     t=     3451.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57155 E=    -120.796731697477     steps=  129 RMS= 0.62352E-02 Markov E=    -121.051261384115     t=     3451.8
guidesymopt> initial guidesym value for identity orientation=    -20.59725210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04460872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.42946211     iterations=     9 aa     -2.35178       -0.298057E-01    0.880082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.42946211     iterations=    14 aa     0.216712         2.35481       -0.911003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10304686     iterations=    16 aa     0.271577E-02    -1.08498         1.72319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04460872     iterations=    10 aa    -0.936509        0.480560       -0.159651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28093255     iterations=    11 aa    -0.476562        -2.21295       -0.899180E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78983836     iterations=    10 aa     -1.32607       -0.891527        0.619408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91799457     iterations=     9 aa    -0.180275        0.921024       -0.952818    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10304686     iterations=     8 aa    -0.271900       -0.972577         1.22603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13040027     iterations=    11 aa     -1.59114        0.565468        -2.18263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04460872     iterations=     7 aa    -0.160905E-01     1.30886        -2.07972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78298939     iterations=    12 aa     0.478481        0.478143         2.79238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.27019992     iterations=     8 aa     0.777623       -0.360206        -2.75365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.27019992     iterations=    10 aa    -0.489716        0.607910         2.39952    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.42946211     iterations=    11 aa     0.541074         2.36225        -1.03356    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83151872     iterations=    10 aa      2.81699       -0.676022        0.330878E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.42946211     iterations=     9 aa     -1.90180         1.13210        0.303737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67465102     iterations=    12 aa     0.235474       -0.450673         1.63077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78983836     iterations=     9 aa     -1.15526        -1.16639        0.924408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91374386     iterations=     8 aa    -0.367731        -1.09261       -0.420021    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.42946211     iterations=     7 aa      1.10067        0.327709         2.00069    
guidesymopt> BEST orientation guidesym value     -23.42946211     for aa     0.2167122264         2.354814045       -0.9110026331     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7967317     RMS=    0.6235165402E-02
guidesymcheck> mean and sd:         0.1411112036        0.2171702460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        0.8219002134        0.8219002134       -2.6578544052
      55        1.1142455837        1.1142455837       -3.2689482758
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57156 E=     -120.3491182569 steps=   50 RMS= 0.68988E-02                               t=     3451.9
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57157 E=     -120.3856579033 steps=   70 RMS= 0.72821E-02                               t=     3451.9
guidesymcheck> mean and sd:         0.1475485507        0.2332187499 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      26        0.8941372392        0.9172168745       -3.1740725786
      44        0.9068648568        1.7287650702       -3.1583049575
      55        1.0819184223        2.1961640060       -3.5397050054
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57158 E=     -120.7966953513 steps=   38 RMS= 0.59001E-02                               t=     3451.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57159 E=     -118.7197198259 steps=   47 RMS= 0.76462E-02                               t=     3452.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57160 E=    -119.271801519029     steps=  136 RMS= 0.75979E-02 Markov E=    -120.796731697477     t=     3452.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57161 E=    -120.797161831791     steps=   81 RMS= 0.56853E-02 Markov E=    -120.796731697477     t=     3452.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57162 E=    -120.219384693879     steps=   70 RMS= 0.64773E-02 Markov E=    -120.797161831791     t=     3452.1
guidesymopt> initial guidesym value for identity orientation=    -20.65686803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25382776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17436946     iterations=    18 aa     -1.00618        -1.81127        0.487949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23968930     iterations=    17 aa    -0.653433       -0.462251       -0.351716E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16750967     iterations=     9 aa      1.38685        -1.66875        0.177977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23968930     iterations=    14 aa      2.40485       -0.838203       -0.888432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.23968930     iterations=     9 aa     0.635894         2.35469        0.642917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10505989     iterations=    19 aa      1.28403        -1.10643         1.64297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83795621     iterations=     8 aa      2.25513         1.52116       -0.357846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17436946     iterations=    10 aa     -1.18001        -1.68305        0.359346    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.08658218     iterations=    14 aa     0.436772         2.35955        -1.01766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24886026     iterations=    13 aa     0.281643         1.42347        -2.37319    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61330916     iterations=     8 aa      1.40489       -0.170364        0.583175E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77765230     iterations=    16 aa     -2.01971        0.596152        -1.75499    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.08658218     iterations=    11 aa      1.09323        0.182268         1.75262    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.08658218     iterations=    19 aa      1.05757        0.907285         2.68315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17436946     iterations=    14 aa     0.306585        -2.27455         1.21541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83580415     iterations=     7 aa     -2.03224        -2.18291        0.743883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68653328     iterations=    13 aa      1.11204       -0.199802       -0.610903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17436946     iterations=     8 aa    -0.429422         1.32627         2.11681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89105058     iterations=     9 aa      1.50010        0.703323        0.345649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17436946     iterations=    18 aa     -1.10702        -1.73956        0.414634    
guidesymopt> BEST orientation guidesym value     -23.08658218     for aa      1.057568778        0.9072854048         2.683146265     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2193847     RMS=    0.6477283834E-02
guidesymcheck> mean and sd:         0.1847510654        0.2472226854 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        0.9370193563        0.9370193563       -3.2484426855
      20        1.0509800417        1.0509800417       -2.9240357513
guidesymcheck> suggest replacing atom       20 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57163 E=     -119.9232214774 steps=  130 RMS= 0.61997E-02                               t=     3452.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57164 E=     -119.6752725322 steps=   62 RMS= 0.76196E-02                               t=     3452.3
guidesymcheck> mean and sd:         0.1917969993        0.2610461158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.1335007991        2.1844808408       -2.9286869053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57165 E=    -119.690486978703     steps=   92 RMS= 0.72496E-02 Markov E=    -120.219384693879     t=     3452.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57166 E=    -120.838634745027     steps=   93 RMS= 0.73980E-02 Markov E=    -120.219384693879     t=     3452.4
guidesymopt> initial guidesym value for identity orientation=    -20.45503788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19168353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74884278     iterations=    12 aa     0.316103        0.302961         1.03362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97080365     iterations=    10 aa     -1.00720        -1.08740       -0.890115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17066695     iterations=     8 aa      1.08132        -1.85223       -0.723170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75425967     iterations=    14 aa     -1.89805         2.81813        0.253812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74884278     iterations=    27 aa     0.424202       -0.546996E-01   -0.724334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55087249     iterations=    11 aa      1.50626        -1.00353        0.559147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06409300     iterations=     8 aa    -0.737218        0.601582       -0.947353E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.14338545     iterations=    12 aa     -2.30592        0.140404        0.791056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91384765     iterations=     8 aa     0.893202       -0.957652         1.43364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98858668     iterations=     7 aa    -0.853539         1.73642        -1.95439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06409300     iterations=     9 aa      2.24084       -0.238753        0.583671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97080365     iterations=     9 aa     0.359693         1.68267       -0.948745E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65707284     iterations=     9 aa      2.86839       -0.376195        0.707950    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.14338545     iterations=    10 aa     -2.33229       -0.313956E-02    0.852960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71581439     iterations=    13 aa     -2.05931         2.17961       -0.175205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17066695     iterations=    10 aa     -1.06603        0.224597        0.427343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97080365     iterations=    25 aa    -0.543597        -1.32045       -0.307508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59229055     iterations=     8 aa     0.641310         1.05954         1.42189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09791251     iterations=    16 aa     0.765670        0.831684        0.263907    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.14338545     iterations=     9 aa    -0.503794        -1.10026        -2.19801    
guidesymopt> BEST orientation guidesym value     -23.14338545     for aa    -0.5037935106        -1.100259282        -2.198007515     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8386347     RMS=    0.7398020894E-02
guidesymcheck> mean and sd:         0.1812021369        0.2561667316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.1176124778        1.1176124778       -3.0419873391
guidesymcheck> mean and sd:         0.2036805222        0.3161970908 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        1.1525843860        1.9008493052       -3.2257647399
      20        1.2418968220        2.3595092998       -3.0419873391
      27        1.2971823494        1.8407568813       -3.1760194969
guidesymcheck> suggest replacing atom       27 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57167 E=     -119.9676118243 steps=   49 RMS= 0.61294E-02                               t=     3452.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57168 E=     -120.4806130746 steps=   90 RMS= 0.70997E-02                               t=     3452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57169 E=    -119.917224647150     steps=   77 RMS= 0.75258E-02 Markov E=    -120.838634745027     t=     3452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57170 E=    -120.838756755492     steps=   50 RMS= 0.66129E-02 Markov E=    -120.838634745027     t=     3452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57171 E=    -120.837087760562     steps=   88 RMS= 0.76195E-02 Markov E=    -120.838756755492     t=     3452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57172 E=    -121.130719259097     steps=  122 RMS= 0.47489E-02 Markov E=    -120.837087760562     t=     3452.7
guidesymopt> initial guidesym value for identity orientation=    -20.51867261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04295025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11511514     iterations=     9 aa     -1.16300       -0.343371         1.25650    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37986750     iterations=     7 aa      1.94218         1.74794        0.506049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00872185     iterations=     9 aa     0.924721        0.451425       -0.543663    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.14987087     iterations=    21 aa     0.955160         1.22518         2.99134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95770474     iterations=    15 aa    -0.669964        -1.39632       -0.351644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86019758     iterations=     9 aa     -3.35225       -0.341727       -0.231055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99138164     iterations=     8 aa     0.335359         1.95160       -0.144949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52123281     iterations=     8 aa     -1.94053       -0.526086E-01    0.530504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70032646     iterations=     9 aa      1.17974         1.42202        -1.18125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99138164     iterations=     9 aa     -1.01823         1.78541        0.738039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00002493     iterations=     8 aa    -0.889237        0.362459        -1.86483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62538242     iterations=    10 aa     0.392246       -0.375596         2.47108    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.14987087     iterations=    13 aa    -0.267912        -1.09210        -1.86075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26704884     iterations=     9 aa     0.797403       -0.466015        -2.93198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14208691     iterations=     9 aa      2.04483        0.248944        -1.13012    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14208691     iterations=     9 aa      1.27335         1.39572       -0.198667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37986750     iterations=     9 aa    -0.566027       -0.265304        0.708474    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.14987087     iterations=    11 aa     -1.35987         1.72067       -0.124994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58894251     iterations=     9 aa    -0.776268E-01    0.339457        0.307701    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95770474     iterations=    14 aa      2.02137        0.917198E-01    -1.88713    
guidesymopt> BEST orientation guidesym value     -23.14987087     for aa     -1.359870090         1.720672474       -0.1249939001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1307193     RMS=    0.4748880309E-02
guidesymcheck> mean and sd:         0.1768728247        0.2834220884 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      26        1.1002077354        1.1002077354       -3.6174205118
      55        1.1364870936        1.1364870936       -3.2696015579
      44        1.2122847362        1.2122847362       -2.9992727437
guidesymcheck> suggest replacing atom       44 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57173 E=     -120.2601595143 steps=  123 RMS= 0.48424E-02                               t=     3452.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57174 E=     -119.8761358038 steps=   47 RMS= 0.55935E-02                               t=     3452.8
guidesymcheck> mean and sd:         0.1628080768        0.2513358552 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.0522000509        2.0515993386       -2.7123556946
      34        1.2758247462        1.3755860783       -3.7426555526
guidesymcheck> suggest replacing atom       34 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57175 E=     -119.3201186965 steps=   56 RMS= 0.77382E-02                               t=     3452.9
guidesymcheck> suggest replacing atom       20 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57176 E=     -120.5594472365 steps=  105 RMS= 0.71752E-02                               t=     3452.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57177 E=    -119.693226607833     steps=   94 RMS= 0.67102E-02 Markov E=    -121.130719259097     t=     3453.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57178 E=    -120.281748352112     steps=   78 RMS= 0.61954E-02 Markov E=    -121.130719259097     t=     3453.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57179 E=    -120.903172069284     steps=   59 RMS= 0.42331E-02 Markov E=    -121.130719259097     t=     3453.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57180 E=    -119.772047232262     steps=   97 RMS= 0.57790E-02 Markov E=    -121.130719259097     t=     3453.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57181 E=    -121.130209892799     steps=   52 RMS= 0.78352E-02 Markov E=    -121.130719259097     t=     3453.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57182 E=    -119.777186181890     steps=   71 RMS= 0.68840E-02 Markov E=    -121.130209892799     t=     3453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57183 E=    -121.030878139152     steps=   69 RMS= 0.67089E-02 Markov E=    -121.130209892799     t=     3453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57184 E=    -120.407421105217     steps=   69 RMS= 0.62267E-02 Markov E=    -121.130209892799     t=     3453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57185 E=    -121.130377826337     steps=   51 RMS= 0.62708E-02 Markov E=    -121.130209892799     t=     3453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57186 E=    -120.082566996165     steps=   84 RMS= 0.70543E-02 Markov E=    -121.130377826337     t=     3453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57187 E=    -120.123634998250     steps=   99 RMS= 0.53088E-02 Markov E=    -121.130377826337     t=     3453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57188 E=    -120.749639749503     steps=   87 RMS= 0.60413E-02 Markov E=    -121.130377826337     t=     3453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57189 E=    -120.581577725673     steps=   75 RMS= 0.78603E-02 Markov E=    -121.130377826337     t=     3453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57190 E=    -121.130354023374     steps=   52 RMS= 0.63790E-02 Markov E=    -121.130377826337     t=     3453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57191 E=    -121.131109816918     steps=   61 RMS= 0.42818E-02 Markov E=    -121.130354023374     t=     3453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57192 E=    -121.130632259053     steps=   50 RMS= 0.65198E-02 Markov E=    -121.131109816918     t=     3453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57193 E=    -121.058391260056     steps=  155 RMS= 0.76365E-02 Markov E=    -121.130632259053     t=     3453.7
guidesymopt> initial guidesym value for identity orientation=    -20.47923268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00696096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64265875     iterations=    13 aa    -0.591802       -0.800290E-01    -2.95192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.58949607     iterations=     8 aa     -1.79726        -2.26393         1.48103    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.58949607     iterations=    13 aa      1.09343        0.239048         1.82861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59210439     iterations=     9 aa    -0.208410        0.270616         2.53840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80380687     iterations=    12 aa    -0.984077        -2.65485        0.560512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89446749     iterations=    20 aa      1.28009         1.12105         1.38498    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.58949607     iterations=    14 aa    -0.190497        -1.08648        -1.74830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88881235     iterations=    16 aa      1.65179       -0.628568       -0.402963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78280697     iterations=     5 aa      1.16329        0.267581        0.275363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78280697     iterations=    19 aa     -1.68213        -1.10688        0.667846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59587764     iterations=     8 aa    -0.259893       -0.606315E-01    0.963880    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.58949607     iterations=    17 aa     -1.54830       -0.809847        -3.23431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65773412     iterations=     7 aa     0.135682       -0.838677        -2.49681    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.58949607     iterations=     9 aa     -2.19045        -1.49376         1.34427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01732874     iterations=     8 aa     0.990385E-01    0.959793        -1.48560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88908437     iterations=    11 aa    -0.666917         1.03604        -2.92731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01732874     iterations=    11 aa    -0.666038        0.567196        0.317761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14112864     iterations=    11 aa      2.49925        0.503069         1.26431    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16008656     iterations=    11 aa    -0.878608        -1.11245         2.27006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16008656     iterations=     7 aa    -0.422823        -2.47412        -1.47094    
guidesymopt> BEST orientation guidesym value     -23.58949607     for aa      1.093429106        0.2390480153         1.828610103     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0583913     RMS=    0.7636531382E-02
guidesymcheck> mean and sd:         0.1432108866        0.2309836993 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      46        0.9332999594        0.9332999594       -3.5191429979
      20        0.9355313079        0.9355313079       -2.9214132292
      33        0.9478171243        0.9478171243       -3.6613192056
guidesymcheck> suggest replacing atom       33 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57194 E=     -121.2075813914 steps=   76 RMS= 0.79864E-02                               t=     3453.8
guidesymcheck> suggest replacing atom       46 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57195 E=     -120.1280161914 steps=   83 RMS= 0.71900E-02                               t=     3453.8
guidesymcheck> mean and sd:         0.1484841077        0.2458029190 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        0.9081377500        0.9839943972       -3.7693186887
      44        1.2148702435        1.9817868939       -2.9078472514
guidesymcheck> suggest replacing atom       44 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57196 E=     -120.5531348052 steps=   73 RMS= 0.73251E-02                               t=     3453.8
guidesymcheck> suggest replacing atom       47 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57197 E=     -120.2878207240 steps=   87 RMS= 0.65575E-02                               t=     3453.9
guidesymcheck> new minimum improves the energy from     -121.0583913     to     -121.2075814    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57198 E=    -121.207784640947     steps=   50 RMS= 0.50100E-02 Markov E=    -121.207581391379     t=     3453.9
guidesymopt> initial guidesym value for identity orientation=    -20.80199565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05943120    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29158439     iterations=    12 aa     -2.11500        0.898627        -1.27649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76216264     iterations=     8 aa     0.413146        -1.79132         1.13562    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.68203927     iterations=    10 aa    -0.688567         2.13022       -0.520078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80216127     iterations=    11 aa     -2.05732       -0.463285        -2.23261    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.55120065     iterations=     9 aa     -2.54145       -0.726684       -0.606658    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.68203927     iterations=    15 aa     0.881195E-01    -1.02399        -1.27470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.34387294     iterations=     9 aa    -0.723333       -0.367581       -0.342072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20490436     iterations=    13 aa     -1.28626       -0.441345        -1.99876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.51276214     iterations=     9 aa    -0.733935        0.784944       -0.884049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91366385     iterations=    13 aa    -0.143691         1.74590         2.46765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03630026     iterations=     9 aa     -2.65095       -0.186051       -0.656611E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61096921     iterations=    16 aa     0.757370        0.736966        -1.52424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.51276214     iterations=     9 aa      2.03084        0.958660        0.892657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92914061     iterations=     9 aa     0.120022         1.80122        -1.74087    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.68203927     iterations=     8 aa    -0.478754         2.21109       -0.626344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.51276214     iterations=    12 aa      1.69678        -1.28591       -0.378422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.34387294     iterations=    18 aa      1.04696         2.13835        0.455274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.48051177     iterations=    10 aa      1.21509         1.40593       -0.202186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.34387294     iterations=    10 aa      2.30334        -1.26767        -1.02670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05943120     iterations=     8 aa     0.171039        -2.93276        0.259847    
guidesymopt> BEST orientation guidesym value     -24.68203927     for aa    -0.6885669039         2.130218308       -0.5200776778     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2077846     RMS=    0.5009972848E-02
guidesymcheck> mean and sd:         0.0767588324        0.2397896012 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.0539955762        1.0539955762       -3.5883650076
      55        1.0805744085        1.0805744085       -3.4097299631
      44        1.1655116199        1.1655116199       -2.7822900009
guidesymcheck> suggest replacing atom       44 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57199 E=     -120.4273427717 steps=   91 RMS= 0.70045E-02                               t=     3454.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57200 E=     -120.6401680253 steps=   60 RMS= 0.77740E-02                               t=     3454.0
guidesymcheck> mean and sd:         0.0705856585        0.2140681276 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.8598463267        2.0253579466       -2.9410663834
      26        1.0006279000        1.0016069527       -3.6243882991
      55        1.0445242494        2.1250986578       -3.3068274274
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57201 E=     -120.8443956740 steps=   56 RMS= 0.72385E-02                               t=     3454.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57202 E=     -120.8998249388 steps=   86 RMS= 0.58480E-02                               t=     3454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57203 E=    -121.082991083145     steps=   56 RMS= 0.77284E-02 Markov E=    -121.207784640947     t=     3454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57204 E=    -121.206694666649     steps=   48 RMS= 0.69849E-02 Markov E=    -121.207784640947     t=     3454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57205 E=    -121.207553347902     steps=   60 RMS= 0.71665E-02 Markov E=    -121.206694666649     t=     3454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57206 E=    -120.776543688296     steps=   84 RMS= 0.69968E-02 Markov E=    -121.207553347902     t=     3454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57207 E=    -120.696092039973     steps=   57 RMS= 0.78862E-02 Markov E=    -121.207553347902     t=     3454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57208 E=    -121.207213899922     steps=   60 RMS= 0.75437E-02 Markov E=    -121.207553347902     t=     3454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57209 E=    -121.208120464718     steps=   61 RMS= 0.40071E-02 Markov E=    -121.207213899922     t=     3454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57210 E=    -119.825405878132     steps=  116 RMS= 0.77287E-02 Markov E=    -121.208120464718     t=     3454.5
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57211 E=    -119.094023181816     steps=  127 RMS= 0.67160E-02 Markov E=    -121.208120464718     t=     3454.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57212 E=    -121.207799142578     steps=   46 RMS= 0.63445E-02 Markov E=    -121.208120464718     t=     3454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57213 E=    -121.206678293382     steps=   49 RMS= 0.77568E-02 Markov E=    -121.207799142578     t=     3454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57214 E=    -121.207499765094     steps=   55 RMS= 0.75892E-02 Markov E=    -121.206678293382     t=     3454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57215 E=    -121.206814701069     steps=   45 RMS= 0.72145E-02 Markov E=    -121.207499765094     t=     3454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57216 E=    -121.246016913260     steps=   91 RMS= 0.78254E-02 Markov E=    -121.206814701069     t=     3454.7
guidesymopt> initial guidesym value for identity orientation=    -20.65885829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -25.08122191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86589668     iterations=    13 aa     -1.96220       -0.931245         2.45446    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15139106     iterations=    22 aa    -0.862009        0.121893        -1.46099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18985039     iterations=    15 aa      1.23296        -1.79946        0.679605E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.50853837     iterations=    12 aa     0.247878        0.577112        0.193172    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -25.08122191     iterations=    15 aa    -0.250350         2.27545       -0.743506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92396200     iterations=     9 aa     -1.61135         1.25972         1.51565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79316755     iterations=     7 aa     -1.19127       -0.885294        0.637169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15139106     iterations=    20 aa      2.20581        0.857444       -0.256759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69972500     iterations=     7 aa    -0.608260         1.15903        -2.22210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78542073     iterations=     8 aa     -1.30138       -0.812383        -2.24844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.46871641     iterations=     9 aa      1.57328         1.06805       -0.571778    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -25.08122191     iterations=     9 aa     0.864873       -0.443225        0.573593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00926309     iterations=     8 aa    -0.495482         1.57988        -1.76288    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -25.08122191     iterations=    18 aa      1.74529         2.08500        -1.40530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73589949     iterations=     7 aa     0.526078        -1.18861        -2.34954    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -25.08122191     iterations=    19 aa     0.879222       -0.420415        0.624244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.49051220     iterations=     9 aa      2.09776        0.735116        0.779565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.46871641     iterations=    15 aa     -1.56093        0.276581        -1.97471    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -25.08122191     iterations=    11 aa     0.906182       -0.374777        0.723200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.49051220     iterations=    10 aa     0.372826         1.42609        -2.61354    
guidesymopt> BEST orientation guidesym value     -25.08122191     for aa     0.8648732298       -0.4432250551        0.5735932115     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2460169     RMS=    0.7825393857E-02
guidesymcheck> mean and sd:         0.0224675837        0.0845091314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        0.6504555654        0.6504555654       -3.5381896395
guidesymcheck> mean and sd:         0.0211838370        0.0750550642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        0.5682957769        0.5810801579       -3.5781216406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57217 E=    -121.246299223509     steps=   51 RMS= 0.79083E-02 Markov E=    -121.246016913260     t=     3454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57218 E=    -121.243796794418     steps=   54 RMS= 0.66183E-02 Markov E=    -121.246299223509     t=     3454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57219 E=    -120.043372401101     steps=   70 RMS= 0.77172E-02 Markov E=    -121.243796794418     t=     3454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57220 E=    -121.054323715899     steps=   90 RMS= 0.76377E-02 Markov E=    -121.243796794418     t=     3454.9
guidesymopt> initial guidesym value for identity orientation=    -20.69563401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87422973    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06280664     iterations=    13 aa     -2.15855        0.474359        -1.10639    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.71959044     iterations=    10 aa     -2.06105        0.828544        0.453758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.42125731     iterations=    10 aa     -2.47760         1.78980       -0.982143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06280664     iterations=    17 aa     -1.85025         1.75738        -1.60716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76145108     iterations=    10 aa      1.17196         1.86120        -2.31567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06280664     iterations=    23 aa      1.17396        -1.00481        -2.40167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06493003     iterations=    13 aa      1.68286         1.62496        0.109753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05385305     iterations=    12 aa     -1.12503         1.81993        0.788482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06280664     iterations=    23 aa     0.854300        0.740320        0.366838E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76145108     iterations=     8 aa     -1.55583       -0.796136         1.54834    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06493003     iterations=    20 aa    -0.552970       -0.589334        0.302043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.51475290     iterations=    11 aa    -0.166925        -1.29586        0.713056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76145108     iterations=     7 aa      1.37546       -0.861835       -0.519474E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.42125731     iterations=    12 aa    -0.682586        -2.43323        0.194333    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86728091     iterations=     8 aa    -0.234046        -1.39520        0.165821    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.71959044     iterations=    19 aa     0.730644       -0.620128        0.153266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06280664     iterations=    10 aa     0.977520        -2.22400         1.48096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06493003     iterations=    12 aa     0.769521         2.28548        0.569882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69752175     iterations=    13 aa     -1.24888        -1.11547        0.887372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84485696     iterations=    11 aa    -0.560688        0.688930E-01    -2.80781    
guidesymopt> BEST orientation guidesym value     -24.71959044     for aa     -2.061048452        0.8285439814        0.4537580114     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0543237     RMS=    0.7637671162E-02
guidesymcheck> mean and sd:         0.0620135743        0.2130455020 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.1389337309        1.1389337309       -3.5752699071
      55        1.1821731198        1.1821731198       -3.6849215741
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57221 E=     -121.0550849557 steps=   22 RMS= 0.68491E-02                               t=     3455.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57222 E=     -120.4854811659 steps=   94 RMS= 0.74658E-02                               t=     3455.0
guidesymcheck> mean and sd:         0.0596411264        0.2057030094 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.1169983951        2.2991715149       -3.7335994186
      26        1.1441074311        1.1445385781       -3.6467724666
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57223 E=     -120.7146956860 steps=   81 RMS= 0.79642E-02                               t=     3455.1
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57224 E=     -121.0550970256 steps=   25 RMS= 0.77020E-02                               t=     3455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57225 E=    -119.959128901555     steps=   53 RMS= 0.77659E-02 Markov E=    -121.054323715899     t=     3455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57226 E=    -121.243224015776     steps=   45 RMS= 0.73679E-02 Markov E=    -121.054323715899     t=     3455.1
guidesymopt> initial guidesym value for identity orientation=    -20.53410961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.88703584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81112896     iterations=     8 aa     -2.41817        -1.06352        0.163152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.41940402     iterations=     9 aa     -1.54641        0.238646        -1.96718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66955922     iterations=    11 aa     0.163550       -0.120175         1.26775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.88703584     iterations=    12 aa    -0.592765E-01    -1.06943        -1.53930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67376711     iterations=     8 aa      1.53809       -0.990553        0.990385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.42383255     iterations=    12 aa    -0.732072        0.540252         2.81656    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50399789     iterations=    15 aa      2.46741       -0.504320       -0.164595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69073939     iterations=    12 aa    -0.365486       -0.148646        -1.63988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69888048     iterations=    15 aa    -0.249929         2.20403        -1.88156    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90737875     iterations=    11 aa     0.298732         1.30450       -0.168262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71079885     iterations=     8 aa     0.318165        -2.50001         1.82929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67376711     iterations=     7 aa     -1.26519        0.832810         1.09696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67376711     iterations=     8 aa     -1.55243        0.470397         1.54609    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.88703584     iterations=    12 aa     -1.97990        0.978699        0.366729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90212174     iterations=     8 aa     -1.43163       -0.537574E-01   -0.314185    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.88703584     iterations=    21 aa    -0.482342         2.20670       -0.632890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.42383255     iterations=    13 aa     0.275964        0.558438        0.157372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04342667     iterations=     8 aa     0.417311         1.01988        -1.71060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50399789     iterations=     8 aa      1.26187         2.43465        0.794683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62930989     iterations=     5 aa      1.72050         1.20593        0.578940    
guidesymopt> BEST orientation guidesym value     -24.88703584     for aa    -0.4823423466         2.206697045       -0.6328896336     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2432240     RMS=    0.7367913681E-02
guidesymcheck> mean and sd:         0.0209047516        0.0755247823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        0.5716641569        0.5716641569       -3.5492302225
guidesymcheck> mean and sd:         0.0221691425        0.0848378459 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        0.6525851684        0.6621544030       -3.5507014111
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57227 E=    -121.244349568771     steps=   62 RMS= 0.76755E-02 Markov E=    -121.243224015776     t=     3455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57228 E=    -120.925462402114     steps=   89 RMS= 0.66381E-02 Markov E=    -121.244349568771     t=     3455.3
guidesymopt> initial guidesym value for identity orientation=    -20.66239775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.22439402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.39854542     iterations=    15 aa      1.49523        -1.61360       -0.554744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96757739     iterations=    16 aa     0.370895         1.12152        0.979376    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.22439402     iterations=    13 aa      1.09145        0.629665         2.34159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.39854542     iterations=    14 aa    -0.943760       -0.651517         1.71117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82233669     iterations=    11 aa    -0.448768        0.851086        0.909313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.30672279     iterations=    18 aa    -0.719494        -2.38304        0.172889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00863125     iterations=    14 aa    -0.118288        0.990160       -0.782533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08950355     iterations=    14 aa    -0.149982         1.83609         2.54722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09357953     iterations=    16 aa     0.801630        -2.07225         2.39860    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.22439402     iterations=    14 aa     -1.99633        0.948292        0.372919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.39854542     iterations=    15 aa    -0.247762        -2.56268        -1.35682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09647479     iterations=    17 aa     -2.64952       -0.269275       -0.306790E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05530224     iterations=    10 aa     -2.01802       -0.982732       -0.651950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.30672279     iterations=     9 aa     0.889387       -0.397702        -2.83362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08950355     iterations=    15 aa    -0.220054        -2.38449         1.70620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90450025     iterations=    10 aa      2.01335        0.753570        -1.85835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09364338     iterations=     7 aa      2.43517        -1.10266       -0.975540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87694867     iterations=     9 aa     -2.42672       -0.212507E-01    -1.90351    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.22439402     iterations=    10 aa    -0.691709        -1.09543        -2.44385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09647479     iterations=    18 aa     0.732391         3.15011       -0.733960    
guidesymopt> BEST orientation guidesym value     -24.22439402     for aa    -0.6917094972        -1.095425263        -2.443854127     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9254624     RMS=    0.6638076222E-02
guidesymcheck> mean and sd:         0.0864824052        0.1865121297 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        0.9754116781        0.9754116781       -3.3910274224
      46        1.0091696811        1.0091696811       -3.0087509025
guidesymcheck> suggest replacing atom       46 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57229 E=     -120.9253053893 steps=   29 RMS= 0.73136E-02                               t=     3455.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57230 E=     -120.5387456550 steps=   81 RMS= 0.61026E-02                               t=     3455.4
guidesymcheck> mean and sd:         0.0882303864        0.1950443382 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.0383754350        2.0475451161       -3.0585159553
      33        1.0580767177        1.0740896051       -3.7242581079
guidesymcheck> suggest replacing atom       33 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57231 E=     -119.5262418174 steps=  104 RMS= 0.77827E-02                               t=     3455.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57232 E=     -120.9258417386 steps=   32 RMS= 0.56544E-02                               t=     3455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57233 E=    -120.788389523291     steps=   99 RMS= 0.71718E-02 Markov E=    -120.925462402114     t=     3455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57234 E=    -120.966485082754     steps=   61 RMS= 0.63284E-02 Markov E=    -120.925462402114     t=     3455.5
guidesymopt> initial guidesym value for identity orientation=    -20.88417553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06535080    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.36676121     iterations=    29 aa     0.341256       -0.922408       -0.794110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80913313     iterations=     8 aa    -0.815641       -0.642638        0.909017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85365368     iterations=     7 aa     0.272439       -0.605413         1.34340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.31093965     iterations=     9 aa     0.820725        -2.16209       -0.967121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.32307394     iterations=     8 aa     0.945563E-01    0.644894        0.686023    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.36676121     iterations=    21 aa     -1.04623         1.94154       -0.327770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09085856     iterations=    13 aa      1.21147       -0.786605        -2.18633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23955785     iterations=    20 aa      2.06683         1.01206        -1.18962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05137197     iterations=    11 aa     -1.48520         2.49321       -0.644817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09085856     iterations=    12 aa     -1.90397         1.64063        -1.55777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96525996     iterations=    19 aa     -1.49501         1.45608        -1.18178    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.36676121     iterations=    14 aa     0.440232E-01    -1.04172        -1.36316    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.36676121     iterations=    21 aa     0.841279       -0.475324        0.499794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87642994     iterations=    10 aa    -0.663921        -1.70701         2.19212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99421413     iterations=    11 aa     0.191370        0.978072E-02     2.13846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23955785     iterations=    19 aa     0.144537         2.04551        0.322540E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.32307394     iterations=     9 aa      1.76628        -2.14623        0.852888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85365368     iterations=     8 aa    -0.564780       -0.359831        -1.41306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15943538     iterations=    13 aa     -1.05979        0.231927         1.48863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.32033382     iterations=    14 aa    -0.454853E-01   -0.889426         1.58049    
guidesymopt> BEST orientation guidesym value     -24.36676121     for aa     0.4402323060E-01    -1.041721791        -1.363160770     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9664851     RMS=    0.6328398193E-02
guidesymcheck> mean and sd:         0.0878002618        0.2228866488 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        0.9959308306        0.9959308306       -3.6094070451
      55        1.3847257189        1.3847257189       -3.4702797529
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57235 E=     -120.9671117626 steps=   30 RMS= 0.52274E-02                               t=     3455.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57236 E=     -120.2185535190 steps=  108 RMS= 0.74901E-02                               t=     3455.7
guidesymcheck> mean and sd:         0.0872637064        0.2201212555 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        0.9829949508        0.9833669759       -3.5735770775
      55        1.3633220516        2.7480477705       -3.4605958357
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57237 E=     -120.9660464529 steps=   25 RMS= 0.76254E-02                               t=     3455.7
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57238 E=     -119.9032827021 steps=   86 RMS= 0.62195E-02                               t=     3455.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57239 E=    -118.979108820264     steps=   88 RMS= 0.78696E-02 Markov E=    -120.966485082754     t=     3455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57240 E=    -120.217442685402     steps=  150 RMS= 0.69507E-02 Markov E=    -120.966485082754     t=     3455.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57241 E=    -120.961455013832     steps=   69 RMS= 0.69989E-02 Markov E=    -120.966485082754     t=     3455.9
guidesymopt> initial guidesym value for identity orientation=    -20.89803539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07071911    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32394019     iterations=    10 aa    -0.605876       -0.510869        0.414253E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32394019     iterations=     7 aa    -0.379993E-01   -0.890523         1.59996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17772114     iterations=    12 aa     -1.01640        0.317492         1.32915    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33473133     iterations=    11 aa      2.17345        0.313930        0.563911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00188450     iterations=    19 aa     0.141242         3.01822       -0.154235    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.39082439     iterations=     7 aa     0.719087       -0.630083        0.121536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17772114     iterations=     9 aa      2.24393         1.83695         1.52926    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91081442     iterations=     7 aa      1.74839       -0.252511        0.595565E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07071911     iterations=     6 aa     0.286705       -0.401051E-01    -1.95384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96454004     iterations=    12 aa     0.573845         1.87787        -2.01351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07071911     iterations=     8 aa     0.727382E-01    -2.95129        0.248539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.33473133     iterations=    23 aa      1.47065         2.08796         1.34605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07071911     iterations=    11 aa     0.585259E-01    0.248822        0.987214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96454004     iterations=     8 aa     -1.60226       -0.367248         1.17924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97352245     iterations=     9 aa      1.23217        0.210616        0.846078E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.39082439     iterations=    16 aa    -0.911438         2.01954       -0.405667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.35960449     iterations=    10 aa     -2.54690       -0.657835       -0.644242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97352245     iterations=    11 aa     -1.54983        -1.19911        0.724193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.33473133     iterations=    18 aa      1.83130         1.55629         1.13943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10568073     iterations=     8 aa      1.21477       -0.749388        -2.14162    
guidesymopt> BEST orientation guidesym value     -24.39082439     for aa    -0.9114375392         2.019537115       -0.4056672238     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9614550     RMS=    0.6998860159E-02
guidesymcheck> mean and sd:         0.0861283661        0.2153137458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        0.9644617863        0.9644617863       -3.7149931862
      55        1.3096922894        1.3096922894       -3.4773244285
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57242 E=     -120.9631453729 steps=   32 RMS= 0.63401E-02                               t=     3456.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57243 E=     -119.9033202945 steps=  100 RMS= 0.72663E-02                               t=     3456.0
guidesymcheck> mean and sd:         0.0868397580        0.2190447624 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        0.9773465792        0.9776693985       -3.4053413227
      55        1.3423365817        2.6520288711       -3.1932935377
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57244 E=     -120.9637145123 steps=   33 RMS= 0.55175E-02                               t=     3456.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57245 E=     -120.2175778253 steps=  115 RMS= 0.76408E-02                               t=     3456.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57246 E=    -119.689515252775     steps=   98 RMS= 0.56819E-02 Markov E=    -120.961455013832     t=     3456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57247 E=    -120.584108328897     steps=  126 RMS= 0.72118E-02 Markov E=    -120.961455013832     t=     3456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57248 E=    -120.705510909214     steps=  105 RMS= 0.63001E-02 Markov E=    -120.961455013832     t=     3456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57249 E=    -120.965226529520     steps=   59 RMS= 0.75215E-02 Markov E=    -120.961455013832     t=     3456.3
guidesymopt> initial guidesym value for identity orientation=    -20.90004985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09207949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98964354     iterations=     9 aa    -0.353713        -1.95650        -1.78009    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15475578     iterations=    10 aa    -0.909170        -1.84751        0.545401    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.37433369     iterations=     9 aa      2.47704         1.63345        -1.50464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01098281     iterations=     9 aa     -1.49286        0.882013        -1.01077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98937251     iterations=     8 aa      2.45500         1.69623        0.355980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08121032     iterations=     9 aa      1.37087       -0.944005         1.83108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15475578     iterations=     8 aa     0.663848E-01     1.25311         1.47715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.45934186     iterations=     8 aa      1.00052        -1.27052         2.04502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08121032     iterations=     9 aa     0.443046        -1.35381        0.801191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.45934186     iterations=    10 aa      2.15043       -0.225502        -1.44406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.45934186     iterations=    21 aa    -0.949777       -0.880401       -0.438114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.37376590     iterations=    18 aa    -0.765031        -1.05678         2.29975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91981434     iterations=    12 aa    -0.121365         1.55711       -0.206724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10794599     iterations=    10 aa    -0.629758         2.26565         1.13894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22428737     iterations=     8 aa      1.03493        0.875878        -2.50516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.45934186     iterations=    16 aa     -2.07105         1.39129         1.86229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01098281     iterations=    13 aa      1.47914       -0.463784       -0.701018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.35048989     iterations=     9 aa    -0.874800        0.454954        -2.16766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.45934186     iterations=    14 aa     0.688744         1.73554        0.263500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99883904     iterations=    15 aa    -0.611863        0.426334        0.734385E-01
guidesymopt> BEST orientation guidesym value     -24.37433369     for aa      2.477043908         1.633453917        -1.504643733     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9652265     RMS=    0.7521489869E-02
guidesymcheck> mean and sd:         0.0870270299        0.2178234752 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        0.9774759910        0.9774759910       -3.7149311851
      55        1.3328291946        1.3328291946       -3.4755671340
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57250 E=     -120.9663264089 steps=   33 RMS= 0.53852E-02                               t=     3456.4
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57251 E=     -119.9036099868 steps=   82 RMS= 0.64431E-02                               t=     3456.4
guidesymcheck> mean and sd:         0.0877661394        0.2215762719 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        0.9964067183        0.9968072478       -3.4022291661
      55        1.3612014759        2.6940306705       -3.1900002680
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57252 E=     -120.9666066723 steps=   29 RMS= 0.74954E-02                               t=     3456.5
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57253 E=     -120.2177689606 steps=  105 RMS= 0.70776E-02                               t=     3456.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57254 E=    -119.463617809310     steps=   99 RMS= 0.76001E-02 Markov E=    -120.965226529520     t=     3456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57255 E=    -120.041949112169     steps=   72 RMS= 0.62269E-02 Markov E=    -120.965226529520     t=     3456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57256 E=    -120.966767302641     steps=   87 RMS= 0.65130E-02 Markov E=    -120.965226529520     t=     3456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57257 E=    -120.270958472373     steps=   79 RMS= 0.66235E-02 Markov E=    -120.966767302641     t=     3456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57258 E=    -120.859685565032     steps=   92 RMS= 0.54874E-02 Markov E=    -120.966767302641     t=     3456.8
guidesymopt> initial guidesym value for identity orientation=    -20.85244753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.86495595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74562116     iterations=    15 aa     0.109399E-01     1.81752        -2.17293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99839126     iterations=     8 aa      1.24351         1.22123        0.809341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93293121     iterations=     7 aa      1.66917       -0.806910         1.35309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92874937     iterations=     6 aa     0.901823E-01    0.142795E-01    -1.37599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.29824816     iterations=     9 aa     -1.02224       -0.250820         1.06854    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18215243     iterations=     9 aa     -2.04528       -0.422758       -0.609828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18215243     iterations=    10 aa    -0.927999        -1.85226        0.513390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99839126     iterations=    12 aa     0.779942        -2.09185         2.46282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.29824816     iterations=    11 aa      1.98462       -0.812596       -0.506199E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.86495595     iterations=    14 aa    -0.662254        -1.10773        -2.40535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93293121     iterations=     9 aa      1.87704        0.673697        -2.14934    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.86495595     iterations=     9 aa      1.07958        0.755803         2.47955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.15403847     iterations=     8 aa     -1.41485        0.323857        -2.25134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09357378     iterations=    14 aa    -0.689061        0.946997         2.05272    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.86495595     iterations=    16 aa      1.57202         2.16268        -1.38160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.30165010     iterations=     8 aa     0.201393        0.649671        0.403847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79500775     iterations=    14 aa    -0.877625         1.43243         1.69965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29824816     iterations=    13 aa     -1.01666       -0.464850E-02    0.639777    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.86495595     iterations=    14 aa     -2.34873       -0.314772        0.972832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.37768195     iterations=     9 aa    -0.356268       -0.746895        0.820373    
guidesymopt> BEST orientation guidesym value     -23.86495595     for aa    -0.6622543278        -1.107726552        -2.405350580     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8596856     RMS=    0.5487440063E-02
guidesymcheck> mean and sd:         0.1094189628        0.2010876354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.2225667052        1.2225667052       -3.6879107392
guidesymcheck> mean and sd:         0.1125731401        0.2134612006 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        0.8945481548        1.5682695031       -3.4804347307
      55        1.2532417010        1.2676913920       -3.5295538841
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57259 E=     -119.5513013135 steps=   66 RMS= 0.68822E-02                               t=     3456.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57260 E=     -120.9661160498 steps=   64 RMS= 0.67841E-02                               t=     3456.9
guidesymcheck> new minimum improves the energy from     -120.8596856     to     -120.9661160    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57261 E=    -120.196007543458     steps=   86 RMS= 0.73470E-02 Markov E=    -120.966116049777     t=     3456.9
guidesymopt> initial guidesym value for identity orientation=    -20.89511938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07709772    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13307556     iterations=     7 aa     -1.99290       -0.521669       -0.538052    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.36490040     iterations=    14 aa     -2.02590        -1.87141         1.42706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.35394514     iterations=    13 aa    -0.892257       -0.809570         1.94499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06181042     iterations=     9 aa     -2.18925        -1.59546        0.293105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80827828     iterations=    11 aa     0.571292E-01    0.562324       -0.724868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.33796479     iterations=     6 aa    -0.296694       -0.772637        0.990741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93106343     iterations=     9 aa    -0.792028         1.23930        0.362972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13307556     iterations=    13 aa      1.15044        0.206621       -0.899622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.35286616     iterations=    11 aa    -0.889826        0.461234         3.00931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68873021     iterations=     7 aa    -0.500419         1.35902       -0.340775    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25465846     iterations=    11 aa      1.04739       -0.752909         1.83440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.35286616     iterations=    11 aa     -2.76136        0.374216       -0.868664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.45406621     iterations=     7 aa    -0.279537         1.95727        0.953117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96081882     iterations=    15 aa    -0.124832        0.266841        -1.37877    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.36490040     iterations=    14 aa      2.12558         1.88340        -1.46796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.35286616     iterations=    17 aa    -0.284348        -2.51095        0.313217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00225938     iterations=    10 aa     0.223350       -0.624875E-02   -0.338075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67958519     iterations=    16 aa    -0.668533        -1.22392        -1.40980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90995496     iterations=    10 aa     -1.06113        -1.22159         1.69699    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20664671     iterations=    14 aa      1.01276        0.884546        -2.48245    
guidesymopt> BEST orientation guidesym value     -24.36490040     for aa     -2.025903763        -1.871412926         1.427064016     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9661160     RMS=    0.7346969153E-02
guidesymcheck> mean and sd:         0.0874905941        0.2179659446 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        0.9681057128        0.9681057128       -3.7157443435
      55        1.3421110986        1.3421110986       -3.4730763496
guidesymcheck> suggest replacing atom       55 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57262 E=     -120.9662522735 steps=   32 RMS= 0.77621E-02                               t=     3457.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57263 E=     -119.9027512152 steps=   85 RMS= 0.77369E-02                               t=     3457.0
guidesymcheck> mean and sd:         0.0880622424        0.2203867560 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.0015176436        1.0019116793       -3.4102140732
      55        1.3452846533        2.6873957519       -3.1953565041
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57264 E=     -120.9663720897 steps=   26 RMS= 0.76825E-02                               t=     3457.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57265 E=     -120.2176020605 steps=  106 RMS= 0.70447E-02                               t=     3457.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57266 E=    -120.213243498200     steps=   70 RMS= 0.76450E-02 Markov E=    -120.966116049777     t=     3457.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57267 E=    -120.944646135904     steps=   78 RMS= 0.60986E-02 Markov E=    -120.966116049777     t=     3457.2
guidesymopt> initial guidesym value for identity orientation=    -20.65708898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.50225747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.17600919     iterations=    13 aa      2.03848       -0.948196        0.180805E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04425788     iterations=    22 aa    -0.367537         2.08610        0.742823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.17600919     iterations=     9 aa    -0.307995        0.941561        -1.48715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.17600919     iterations=     9 aa    -0.421385        0.860784        -1.23204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04547261     iterations=    26 aa      1.11651        -1.20019        0.772004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.50225747     iterations=    15 aa     -2.35231       -0.558991         1.07018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94678680     iterations=     7 aa     0.877125       -0.925452        0.308072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76945929     iterations=    12 aa    -0.304050        0.495642        0.486906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14258945     iterations=     9 aa      1.11930       -0.289576        0.400081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05537035     iterations=     7 aa      1.33862         1.64305         1.89862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88527536     iterations=     8 aa     -2.41717        -1.68529       -0.177571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10376569     iterations=    13 aa      1.04008       -0.387070        -2.20746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04883398     iterations=     8 aa     -1.84808        -1.09878        -1.94104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04547261     iterations=    11 aa      2.08785        0.212206         2.04634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70351660     iterations=     7 aa    -0.586562       -0.160008E-01    0.269437E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00322511     iterations=     8 aa     0.295913        -1.05752        0.620252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65299309     iterations=     9 aa    -0.417428E-01    0.966230        0.599639E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90403419     iterations=    19 aa     0.218216         1.95512         2.03206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88527536     iterations=    19 aa     -2.62609        -1.36862       -0.213106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85319029     iterations=     8 aa      1.09784        0.970338       -0.556016    
guidesymopt> BEST orientation guidesym value     -23.50225747     for aa     -2.352306657       -0.5589910024         1.070180498     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9446461     RMS=    0.6098645063E-02
guidesymcheck> mean and sd:         0.1773987868        0.2921217695 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      26        1.0773427821        1.0773427821       -3.5395058811
      55        1.0904596919        1.0904596919       -3.6555632468
       9        1.3186978282        1.3186978282       -2.7604076421
guidesymcheck> suggest replacing atom        9 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57268 E=     -119.8798814989 steps=   70 RMS= 0.77345E-02                               t=     3457.3
guidesymcheck> suggest replacing atom       26 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57269 E=     -119.8968883900 steps=   47 RMS= 0.61319E-02                               t=     3457.3
guidesymcheck> mean and sd:         0.1697186931        0.2637537517 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        0.9942344936        2.0715772757       -2.2779892425
      33        0.9998997412        1.6856296759       -3.6195296468
guidesymcheck> suggest replacing atom       33 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57270 E=     -120.3874870433 steps=   95 RMS= 0.49530E-02                               t=     3457.4
guidesymcheck> suggest replacing atom       26 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57271 E=     -119.6889494439 steps=   76 RMS= 0.57995E-02                               t=     3457.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57272 E=    -120.055975832058     steps=  185 RMS= 0.73511E-02 Markov E=    -120.944646135904     t=     3457.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57273 E=    -119.863208761073     steps=   99 RMS= 0.65260E-02 Markov E=    -120.944646135904     t=     3457.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57274 E=    -120.944289479612     steps=  123 RMS= 0.71148E-02 Markov E=    -120.944646135904     t=     3457.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57275 E=    -120.881984476857     steps=   50 RMS= 0.59682E-02 Markov E=    -120.944289479612     t=     3457.7
guidesymopt> initial guidesym value for identity orientation=    -20.79431834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15526189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96147380     iterations=    15 aa     0.892409         1.52552        -1.10738    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.56789997     iterations=    14 aa     -2.16577        -1.53828         1.36703    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80563128     iterations=     9 aa    -0.297461E-01     2.66575         1.36773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79763515     iterations=    11 aa     0.152075         1.80570         2.37154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93918425     iterations=    10 aa     0.935079E-01    0.201124        0.231329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98250008     iterations=    17 aa     -2.12970        -2.01043        -1.46011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77598647     iterations=    15 aa     -1.07564        -1.72969         1.12841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86421853     iterations=    11 aa    -0.740900        -1.95541        0.660872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04991029     iterations=    13 aa    -0.486455       -0.984527       -0.698852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96147380     iterations=    13 aa      1.65801       -0.552188         1.61935    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01207578     iterations=    12 aa      2.27097        0.275579        0.597043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86421853     iterations=    16 aa     -2.09745         1.05089        -1.33220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94684451     iterations=    11 aa    -0.840723        -1.68569         1.49542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98250008     iterations=     9 aa     -1.03576       -0.271864         1.69716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75718148     iterations=    10 aa     -1.07374       -0.996607        -1.10421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79217774     iterations=    10 aa    -0.348755       -0.626162         1.87943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21388853     iterations=    10 aa    -0.497388       -0.623247        0.399712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93918425     iterations=    17 aa     -2.98330        0.640389       -0.319615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03183947     iterations=     8 aa     0.978829E-01     1.02876        -1.17454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79210422     iterations=    12 aa    -0.147098        -1.75126        0.640102    
guidesymopt> BEST orientation guidesym value     -23.56789997     for aa     -2.165765255        -1.538276025         1.367031432     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8819845     RMS=    0.5968240504E-02
guidesymcheck> mean and sd:         0.1619510347        0.2769695078 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.0645256953        1.0645256953       -3.4771696101
       9        1.2034516860        1.2034516860       -2.7532322752
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57276 E=     -119.6874095645 steps=   58 RMS= 0.73690E-02                               t=     3457.8
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57277 E=     -120.1990381424 steps=   56 RMS= 0.72364E-02                               t=     3457.8
guidesymcheck> mean and sd:         0.1448999219        0.2306136646 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        0.8710083861        2.0744600721       -2.9042928218
      34        0.8987090920        0.9045480532       -3.3923051502
      17        0.9467926749        2.0113183703       -2.2324917366
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57278 E=     -120.0779705652 steps=   52 RMS= 0.58682E-02                               t=     3457.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57279 E=     -120.7771198674 steps=   89 RMS= 0.71256E-02                               t=     3457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57280 E=    -120.772094334744     steps=   50 RMS= 0.64656E-02 Markov E=    -120.881984476857     t=     3457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57281 E=    -120.433335042977     steps=   80 RMS= 0.64957E-02 Markov E=    -120.881984476857     t=     3457.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57282 E=    -120.933002457403     steps=   64 RMS= 0.67575E-02 Markov E=    -120.881984476857     t=     3458.0
guidesymopt> initial guidesym value for identity orientation=    -20.76238147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28203938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00966132     iterations=    13 aa      2.01977        0.131532         2.06636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88260267     iterations=     8 aa      1.73505        0.237292        -2.25261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73610995     iterations=    10 aa    -0.906674        -1.88415         1.18603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77454015     iterations=     9 aa     0.239982        0.945004       -0.473904    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28203938     iterations=    12 aa     0.761047        -1.16273         2.37055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98551670     iterations=    10 aa      1.27271        -1.79185        0.110690    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.35548011     iterations=     8 aa    -0.617797        -1.14734        0.184079    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.45499689     iterations=    16 aa     0.884272       -0.429074        0.603440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10826910     iterations=    11 aa      1.57504        -1.64146       -0.359015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98551670     iterations=     9 aa      1.89267        -1.21333        0.532985    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87448327     iterations=     9 aa      2.51462         1.01422        -1.46297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17154343     iterations=    22 aa    -0.509903       -0.635322        0.393183    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10826910     iterations=    16 aa    -0.534662        -1.32117         2.97082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17154343     iterations=    11 aa    -0.870739       -0.963941E-02    -1.27145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.28203938     iterations=     9 aa    -0.613245       -0.840882        0.243292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92042705     iterations=    12 aa     -2.16649        0.391892        -1.03311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.28203938     iterations=    13 aa     -1.18167         2.19316         1.35393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.35548011     iterations=    22 aa    -0.369515         1.95385         1.07324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88223523     iterations=    12 aa     -1.25266         1.31008        -1.37550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91914033     iterations=    14 aa     0.284759       -0.715712E-01    -2.49783    
guidesymopt> BEST orientation guidesym value     -23.45499689     for aa     0.8842716979       -0.4290738537        0.6034404503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9330025     RMS=    0.6757476929E-02
guidesymcheck> mean and sd:         0.1706641428        0.2799769342 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.0296946651        1.0296946651       -3.4533443403
      47        1.2183179760        1.2183179760       -2.7830947262
guidesymcheck> suggest replacing atom       47 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57283 E=     -120.0332479789 steps=   54 RMS= 0.72029E-02                               t=     3458.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57284 E=     -120.1528233536 steps=   61 RMS= 0.70647E-02                               t=     3458.1
guidesymcheck> mean and sd:         0.1925491521        0.3417129595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6438858426        1.8936084044       -2.8450697966
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57285 E=    -119.425126085621     steps=  129 RMS= 0.71416E-02 Markov E=    -120.933002457403     t=     3458.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57286 E=    -119.897459670746     steps=   87 RMS= 0.59116E-02 Markov E=    -120.933002457403     t=     3458.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57287 E=    -119.677397635134     steps=   63 RMS= 0.70617E-02 Markov E=    -120.933002457403     t=     3458.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57288 E=    -120.699187195574     steps=   77 RMS= 0.69695E-02 Markov E=    -120.933002457403     t=     3458.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57289 E=    -120.332431782540     steps=  110 RMS= 0.77704E-02 Markov E=    -120.933002457403     t=     3458.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57290 E=    -120.649928133678     steps=   82 RMS= 0.42554E-02 Markov E=    -120.933002457403     t=     3458.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57291 E=    -120.118193607370     steps=   95 RMS= 0.47321E-02 Markov E=    -120.933002457403     t=     3458.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57292 E=    -120.435280845205     steps=   69 RMS= 0.68399E-02 Markov E=    -120.933002457403     t=     3458.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57293 E=    -120.932826563163     steps=   56 RMS= 0.69705E-02 Markov E=    -120.933002457403     t=     3458.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57294 E=    -119.382084936029     steps=   93 RMS= 0.72211E-02 Markov E=    -120.932826563163     t=     3458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57295 E=    -120.374343523082     steps=   73 RMS= 0.74245E-02 Markov E=    -120.932826563163     t=     3458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57296 E=    -120.933498846320     steps=   56 RMS= 0.51522E-02 Markov E=    -120.932826563163     t=     3458.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57297 E=    -120.933399981619     steps=   76 RMS= 0.61124E-02 Markov E=    -120.933498846320     t=     3458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57298 E=    -119.790563693444     steps=  181 RMS= 0.69094E-02 Markov E=    -120.933399981619     t=     3458.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57299 E=    -120.932486515040     steps=   83 RMS= 0.74964E-02 Markov E=    -120.933399981619     t=     3458.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57300 E=    -120.933499817062     steps=   67 RMS= 0.59213E-02 Markov E=    -120.932486515040     t=     3458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57301 E=    -120.936192200247     steps=   51 RMS= 0.75396E-02 Markov E=    -120.933499817062     t=     3458.9
guidesymopt> initial guidesym value for identity orientation=    -20.72675312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24326790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87045436     iterations=    13 aa    -0.160950        0.493589E-01    -1.02308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91563256     iterations=     8 aa     0.881634        -2.83993        0.226943    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.64404942     iterations=    12 aa    -0.121163        -1.08875        -1.64464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.25109651     iterations=    11 aa      1.83384        -1.31155       -0.164324    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94226483     iterations=    15 aa     0.273026         1.92612         1.98462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16772284     iterations=     7 aa     0.537107        0.489621       -0.602658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02519571     iterations=     9 aa     0.106154        -1.89915        -1.51670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53956748     iterations=     8 aa     0.290772         1.12873         1.99522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95834778     iterations=     9 aa      1.19061        0.841402       -0.716201    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.64404942     iterations=    18 aa     0.890006E-01    -1.03723        -1.29129    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.64404942     iterations=    13 aa     0.123293        -1.02589        -1.22966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16772284     iterations=    10 aa     0.708690        0.295325        -1.25871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16772597     iterations=    13 aa      1.96702        -1.97701         1.31326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80279564     iterations=    15 aa    -0.868460       -0.511362        0.657065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02519571     iterations=    13 aa      1.54300       -0.582686        0.181159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08651381     iterations=     6 aa     -1.66674        0.359394         1.58411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88691556     iterations=    13 aa     -1.51310        -2.42541        0.485028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25109651     iterations=    14 aa    -0.474470        0.811661        -1.06737    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.64404942     iterations=    10 aa    -0.614044        -1.10781        -2.33483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05350593     iterations=    11 aa     0.747759       -0.918335         1.37032    
guidesymopt> BEST orientation guidesym value     -23.64404942     for aa     0.1232927156        -1.025893363        -1.229657303     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9361922     RMS=    0.7539629755E-02
guidesymcheck> mean and sd:         0.1583928033        0.2603395174 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        0.9508107234        0.9508107234       -3.5504879291
      17        1.0215033513        1.0215033513       -3.4438534767
guidesymcheck> suggest replacing atom       17 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57302 E=     -120.9356921385 steps=   31 RMS= 0.70460E-02                               t=     3459.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57303 E=     -119.4423845039 steps=   69 RMS= 0.65666E-02                               t=     3459.0
guidesymcheck> mean and sd:         0.1675939569        0.2896415510 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        1.0590035228        2.0805068740       -3.4005703506
      55        1.1260930211        1.1448978986       -2.4390257986
       9        1.2605836503        2.1210011938       -2.7571616681
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57304 E=     -119.8810008755 steps=   63 RMS= 0.53404E-02                               t=     3459.0
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57305 E=     -119.8970279782 steps=   35 RMS= 0.53563E-02                               t=     3459.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57306 E=    -119.839576104361     steps=  115 RMS= 0.68374E-02 Markov E=    -120.936192200247     t=     3459.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57307 E=    -118.870601174156     steps=   85 RMS= 0.60012E-02 Markov E=    -120.936192200247     t=     3459.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57308 E=    -120.936053257051     steps=   64 RMS= 0.68984E-02 Markov E=    -120.936192200247     t=     3459.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57309 E=    -120.418486338104     steps=   73 RMS= 0.78898E-02 Markov E=    -120.936053257051     t=     3459.3
guidesymopt> initial guidesym value for identity orientation=    -20.77333051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.76383902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10141907     iterations=    17 aa     0.945918E-01     1.11727        -1.90307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10141907     iterations=    11 aa      2.20628         1.12236         1.11288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.12867334     iterations=    13 aa    -0.839929        0.392360        0.712433E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60951818     iterations=    11 aa     0.298524         1.41043        0.556360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95442758     iterations=     9 aa    -0.522688        -2.07164        0.778795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66847464     iterations=    15 aa    -0.197116        0.479880        0.172487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72487456     iterations=     6 aa      2.26499        0.791920         1.85160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84014294     iterations=    18 aa    -0.773825       -0.842952         1.17910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79118198     iterations=     8 aa    -0.739961         1.69250        0.487792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02137549     iterations=    18 aa     -1.28974         1.11989        -1.13990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11769506     iterations=    12 aa    -0.289786        -1.27203        0.622866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99477704     iterations=    12 aa    -0.451013         2.20144         2.11033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99477704     iterations=     6 aa     0.716826        -2.08778        -2.06730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66847464     iterations=    10 aa    -0.276078        0.444937        0.496150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12867334     iterations=     8 aa      2.19618        0.955618        0.926901    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.76383902     iterations=     8 aa    -0.580412E-01    -1.06893        -1.54194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12867334     iterations=    15 aa    -0.916465        0.195695        0.491254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15460358     iterations=    12 aa     0.678369         2.28701        0.548935    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.76383902     iterations=    14 aa     0.254543         2.35800       -0.959428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67415264     iterations=     6 aa     -1.95257        0.455275         1.29150    
guidesymopt> BEST orientation guidesym value     -23.76383902     for aa    -0.5804115992E-01    -1.068929602        -1.541943487     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4184863     RMS=    0.7889822863E-02
guidesymcheck> mean and sd:         0.1126753245        0.1788622015 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      38        0.6494016690        0.6494016690       -2.4223373588
       7        0.6902111303        0.6902111303       -3.6684990819
       9        0.8125730493        0.8125730493       -2.6069498984
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57310 E=     -120.8225875830 steps=   93 RMS= 0.74058E-02                               t=     3459.3
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57311 E=     -120.3494389672 steps=   62 RMS= 0.56134E-02                               t=     3459.4
guidesymcheck> mean and sd:         0.1162753046        0.1889341674 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        0.7584433569        0.7657053849       -3.3947973121
       9        0.8666829468        1.6792559961       -2.5974792538
guidesymcheck> suggest replacing atom        9 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57312 E=     -121.1275847993 steps=   76 RMS= 0.68014E-02                               t=     3459.4
guidesymcheck> suggest replacing atom       30 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57313 E=     -119.5852136653 steps=   60 RMS= 0.61474E-02                               t=     3459.5
guidesymcheck> new minimum improves the energy from     -120.4184863     to     -121.1275848    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57314 E=    -120.275492610066     steps=   94 RMS= 0.68173E-02 Markov E=    -121.127584799302     t=     3459.5
guidesymopt> initial guidesym value for identity orientation=    -20.90888384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.77857620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25656831     iterations=     9 aa      1.49638        -1.61691       -0.493035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93264177     iterations=     8 aa      2.20713        -1.10672         1.11710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00905501     iterations=     8 aa     0.367470        -1.70471        -2.29748    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.77857620     iterations=    12 aa      1.08767        0.663297         2.38958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12131038     iterations=     8 aa    -0.629755         1.48974        -1.01914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01359464     iterations=     7 aa    -0.975471         2.13414        -1.65914    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.77857620     iterations=    10 aa     -1.93227         1.06042        0.311379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19965097     iterations=    22 aa     -1.34108        -1.52177        0.204833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.28713625     iterations=    16 aa      2.19807        0.384871        -1.06716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11221908     iterations=    14 aa     -1.79711       -0.990197        -1.95261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04201190     iterations=     7 aa      2.52267       -0.150950         2.06281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91447626     iterations=     9 aa     0.767489E-01     2.50042         1.43582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22381826     iterations=    16 aa      2.33677        -1.36732        -1.02147    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.77857620     iterations=    15 aa     0.919717       -0.343276        0.776164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01359464     iterations=    10 aa     -1.26109        -1.54882        0.920741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99247367     iterations=     8 aa     0.163405         2.09331       -0.387618E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04201190     iterations=     7 aa     0.506474         1.28715       -0.368022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22166070     iterations=     9 aa     0.233411        0.661018        0.286844    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.77857620     iterations=    11 aa     -2.27360        -1.18875         1.26364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02833703     iterations=    13 aa      2.75008         1.23063       -0.583459E-01
guidesymopt> BEST orientation guidesym value     -24.77857620     for aa     -2.273601874        -1.188752469         1.263636810     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1275848     RMS=    0.6817288245E-02
guidesymcheck> mean and sd:         0.0476956835        0.1255369282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        0.8013066326        0.8013066326       -2.8153980847
guidesymcheck> mean and sd:         0.0477094922        0.1255720651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        0.8013066326        0.9050534342       -3.3456326405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57315 E=    -121.126709382604     steps=   81 RMS= 0.75924E-02 Markov E=    -121.127584799302     t=     3459.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57316 E=    -120.158271034894     steps=   97 RMS= 0.65164E-02 Markov E=    -121.126709382604     t=     3459.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57317 E=    -120.542488553564     steps=   96 RMS= 0.74820E-02 Markov E=    -121.126709382604     t=     3459.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57318 E=    -120.026585846819     steps=   52 RMS= 0.73762E-02 Markov E=    -121.126709382604     t=     3459.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57319 E=    -121.101459426956     steps=   82 RMS= 0.79759E-02 Markov E=    -121.126709382604     t=     3459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57320 E=    -121.127117570341     steps=   52 RMS= 0.70052E-02 Markov E=    -121.126709382604     t=     3459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57321 E=    -120.741934579384     steps=   70 RMS= 0.79247E-02 Markov E=    -121.127117570341     t=     3459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57322 E=    -121.127522800903     steps=  114 RMS= 0.79693E-02 Markov E=    -121.127117570341     t=     3459.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57323 E=    -121.127818005934     steps=   49 RMS= 0.57403E-02 Markov E=    -121.127522800903     t=     3459.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57324 E=    -121.127133588291     steps=   59 RMS= 0.67802E-02 Markov E=    -121.127818005934     t=     3460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57325 E=    -121.127889791218     steps=   46 RMS= 0.59281E-02 Markov E=    -121.127133588291     t=     3460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57326 E=    -120.517593991933     steps=  158 RMS= 0.51045E-02 Markov E=    -121.127889791218     t=     3460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57327 E=    -119.608490792959     steps=  159 RMS= 0.70800E-02 Markov E=    -121.127889791218     t=     3460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57328 E=    -121.128218810399     steps=   68 RMS= 0.50055E-02 Markov E=    -121.127889791218     t=     3460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57329 E=    -121.127706535359     steps=   65 RMS= 0.72532E-02 Markov E=    -121.128218810399     t=     3460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57330 E=    -119.760512103896     steps=   66 RMS= 0.68520E-02 Markov E=    -121.127706535359     t=     3460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57331 E=    -121.127809343741     steps=   56 RMS= 0.66893E-02 Markov E=    -121.127706535359     t=     3460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57332 E=    -120.909278115669     steps=   89 RMS= 0.79593E-02 Markov E=    -121.127809343741     t=     3460.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57333 E=    -121.127080639965     steps=   49 RMS= 0.70291E-02 Markov E=    -121.127809343741     t=     3460.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57334 E=    -121.127495823708     steps=   69 RMS= 0.78373E-02 Markov E=    -121.127080639965     t=     3460.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57335 E=    -120.257344378973     steps=  141 RMS= 0.70650E-02 Markov E=    -121.127495823708     t=     3460.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57336 E=    -121.128258671130     steps=   71 RMS= 0.55340E-02 Markov E=    -121.127495823708     t=     3460.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57337 E=    -120.760527042355     steps=   60 RMS= 0.57775E-02 Markov E=    -121.128258671130     t=     3460.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57338 E=    -121.127633624764     steps=  115 RMS= 0.62366E-02 Markov E=    -121.128258671130     t=     3460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57339 E=    -121.127848681901     steps=   50 RMS= 0.65301E-02 Markov E=    -121.127633624764     t=     3460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57340 E=    -121.127294085022     steps=   67 RMS= 0.64013E-02 Markov E=    -121.127848681901     t=     3460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57341 E=    -121.126734582475     steps=   58 RMS= 0.74272E-02 Markov E=    -121.127294085022     t=     3460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57342 E=    -121.164964674754     steps=   56 RMS= 0.52328E-02 Markov E=    -121.126734582475     t=     3460.8
guidesymopt> initial guidesym value for identity orientation=    -20.64564803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.08290712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92323269     iterations=    10 aa      2.22794       -0.650986        0.812245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72289715     iterations=    15 aa     -1.08976         2.70462       -0.728191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56721104     iterations=    11 aa      1.61733       -0.968151        -1.08516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11983383     iterations=    15 aa      2.00363       -0.438846        0.361902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79906366     iterations=    16 aa     0.682120        -1.62818        -1.01571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11983383     iterations=    14 aa    -0.357486E-01     1.31345        -1.82752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79906366     iterations=     9 aa     0.568030        -1.69809        -1.12150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85482600     iterations=     8 aa      2.13797        0.252118         2.33808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79906366     iterations=    19 aa      1.18457        -1.18957       -0.444482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92132515     iterations=     7 aa      1.01878        -1.27016        -2.64322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67478780     iterations=    13 aa      1.47744        -1.39710         1.34377    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64071006     iterations=    10 aa     -1.92344        -1.99916       -0.148462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64071006     iterations=     6 aa     -2.44842        -1.37735       -0.292891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75885283     iterations=     9 aa     0.121867        -1.93526        -2.41406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86472700     iterations=    14 aa    -0.746492       -0.204511       -0.991624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64071006     iterations=     7 aa     0.155162        -2.79924        0.275472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72289715     iterations=     8 aa    -0.219913E-01    0.752143         2.89133    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11983383     iterations=    12 aa      2.10827        0.272347        0.779154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11983383     iterations=    19 aa     0.524924         2.95835         1.76249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04304441     iterations=    12 aa    -0.137953        -2.55716        0.615698    
guidesymopt> BEST orientation guidesym value     -24.08290712     for aa     -2.364737512       -0.3089901841        0.9838591093     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1649647     RMS=    0.5232813530E-02
guidesymcheck> mean and sd:         0.0990641234        0.2116904995 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.0159077504        1.0159077504       -3.5776322436
      14        1.0338804903        1.0338804903       -3.7545743169
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57343 E=     -120.4551898334 steps=  124 RMS= 0.72093E-02                               t=     3460.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57344 E=     -121.1641475053 steps=   39 RMS= 0.59016E-02                               t=     3460.9
guidesymcheck> mean and sd:         0.0989270735        0.2186442451 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.0478040739        1.0548434115       -3.7827258850
      13        1.1717490674        2.1876568179       -3.5702691511
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57345 E=     -121.1646614190 steps=   33 RMS= 0.59418E-02                               t=     3460.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57346 E=     -120.5152990658 steps=  104 RMS= 0.75305E-02                               t=     3461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57347 E=    -120.151471775714     steps=  105 RMS= 0.74943E-02 Markov E=    -121.164964674754     t=     3461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57348 E=    -119.667820971866     steps=   67 RMS= 0.75806E-02 Markov E=    -121.164964674754     t=     3461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57349 E=    -118.845855941224     steps=  108 RMS= 0.67881E-02 Markov E=    -121.164964674754     t=     3461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57350 E=    -120.683559096103     steps=   50 RMS= 0.78501E-02 Markov E=    -121.164964674754     t=     3461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57351 E=    -121.163694001554     steps=   49 RMS= 0.56904E-02 Markov E=    -121.164964674754     t=     3461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57352 E=    -120.508784232589     steps=   66 RMS= 0.70390E-02 Markov E=    -121.163694001554     t=     3461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57353 E=    -120.540522673303     steps=  109 RMS= 0.74364E-02 Markov E=    -121.163694001554     t=     3461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57354 E=    -121.164064288321     steps=   53 RMS= 0.78691E-02 Markov E=    -121.163694001554     t=     3461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57355 E=    -121.164713979826     steps=   66 RMS= 0.45329E-02 Markov E=    -121.164064288321     t=     3461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57356 E=    -120.612546114902     steps=   90 RMS= 0.56520E-02 Markov E=    -121.164713979826     t=     3461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57357 E=    -120.159179316695     steps=  113 RMS= 0.63839E-02 Markov E=    -121.164713979826     t=     3461.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57358 E=    -121.126624998969     steps=   72 RMS= 0.79498E-02 Markov E=    -121.164713979826     t=     3461.5
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.69223835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.76210698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91513030     iterations=     7 aa      1.53855       -0.557486        0.244556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79991901     iterations=     7 aa    -0.855875        -1.33502        0.546018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.30111204     iterations=    13 aa     -2.58553        0.276754       -0.737737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01316225     iterations=     7 aa      1.46936       -0.302039         2.47180    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.76210698     iterations=    13 aa     0.253965       -0.960318       -0.964459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.76210698     iterations=    11 aa      1.09935        0.320509         1.95232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.30111204     iterations=    10 aa     0.808547       -0.176806        -1.89460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06616750     iterations=    16 aa     0.191779        -2.22152       -0.542143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89969640     iterations=    13 aa    -0.176273       -0.176920        -1.12274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.36246448     iterations=     9 aa    -0.600051        -2.37422        -1.45757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01088195     iterations=     9 aa      1.71077        0.225768        -2.05945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.30111204     iterations=    10 aa     0.345689        0.621852        0.544459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.36246448     iterations=     8 aa      2.11049        0.505779        0.928332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94591263     iterations=    10 aa    -0.307916       -0.628452E-01     1.65426    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.76210698     iterations=    18 aa      1.09934        0.544425         2.25873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01965805     iterations=    11 aa    -0.880862        0.293546        -1.92950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29058069     iterations=    18 aa     -1.83394         1.69840         1.48945    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.76210698     iterations=    12 aa     0.165263       -0.996875        -1.13662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01088195     iterations=    12 aa     0.902422         1.08241       -0.892687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01088195     iterations=     7 aa     -1.70834       -0.992426        -1.22404    
guidesymopt> BEST orientation guidesym value     -24.76210698     for aa      1.099340603        0.5444250595         2.258725960     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1266250     RMS=    0.7949785784E-02
guidesymcheck> mean and sd:         0.0485010095        0.1272776931 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        0.8172289680        0.8172289680       -3.3426378683
guidesymcheck> mean and sd:         0.0483006684        0.1250375776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        0.7844181203        1.1530426086       -2.8475372259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57359 E=    -121.044430758512     steps=   73 RMS= 0.61529E-02 Markov E=    -121.126624998969     t=     3461.6
guidesymopt> initial guidesym value for identity orientation=    -20.49215773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11103688    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72527420     iterations=    12 aa     -1.76532         1.05326       -0.830574    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88615965     iterations=    23 aa     0.286625       -0.730293E-01    0.836994E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89998251     iterations=    10 aa      2.29561       -0.976173        -1.07403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11103688     iterations=     9 aa      2.13994       -0.179061        0.645195    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.20211251     iterations=    12 aa     -2.36434       -0.188947        0.912372    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.20211251     iterations=     7 aa      1.08058        0.564699         2.28654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67511110     iterations=    17 aa     -1.94253       -0.946297        0.867165    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93380386     iterations=    14 aa      1.33272        -1.72990        0.129026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90207579     iterations=    10 aa      2.42489        -1.78439        0.333570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73036027     iterations=    12 aa     0.628342         2.44257         1.72824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62084071     iterations=    16 aa      2.16861        -1.91504       -0.210186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73345275     iterations=     6 aa    -0.485063        0.102242E-01    -1.92827    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72764396     iterations=    11 aa     0.441932       -0.747506         2.35295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73345275     iterations=     6 aa      1.81349         2.04267       -0.650648E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69916693     iterations=    11 aa    -0.167530E-02    -1.82247         2.34760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71633708     iterations=     7 aa    -0.422421         2.03162        0.354624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93380386     iterations=    11 aa      2.40003       -0.125538         1.03709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15735070     iterations=    10 aa     0.442787E-01    -1.12313         1.08570    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.20211251     iterations=     8 aa     -2.34376       -0.899509         1.16168    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.20211251     iterations=    13 aa     0.118222E-01    -1.03526        -1.43338    
guidesymopt> BEST orientation guidesym value     -23.20211251     for aa      1.080580050        0.5646992175         2.286538400     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0444308     RMS=    0.6152920274E-02
guidesymcheck> mean and sd:         0.1717404075        0.2574465744 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.1035470337        1.1035470337       -3.5772393280
      51        1.2052327778        1.2052327778       -3.7742131530
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57360 E=     -119.2983284355 steps=   76 RMS= 0.68860E-02                               t=     3461.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57361 E=     -121.0451536099 steps=   64 RMS= 0.62887E-02                               t=     3461.7
guidesymcheck> mean and sd:         0.1598553890        0.2278027447 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        0.9379055243        0.9643815448       -3.5460835072
      13        1.2330559064        2.3366029402       -3.5761102365
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57362 E=     -121.0440133952 steps=   59 RMS= 0.75716E-02                               t=     3461.7
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57363 E=     -119.4652592316 steps=   84 RMS= 0.67832E-02                               t=     3461.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57364 E=    -118.850168758829     steps=   81 RMS= 0.70827E-02 Markov E=    -121.044430758512     t=     3461.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57365 E=    -121.044170749558     steps=   84 RMS= 0.65634E-02 Markov E=    -121.044430758512     t=     3461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57366 E=    -119.128055632824     steps=   87 RMS= 0.75670E-02 Markov E=    -121.044170749558     t=     3461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57367 E=    -119.639566065746     steps=   96 RMS= 0.75353E-02 Markov E=    -121.044170749558     t=     3462.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57368 E=    -119.386419791548     steps=  116 RMS= 0.58128E-02 Markov E=    -121.044170749558     t=     3462.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57369 E=    -121.045068601863     steps=   77 RMS= 0.70261E-02 Markov E=    -121.044170749558     t=     3462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57370 E=    -120.959767219737     steps=   74 RMS= 0.75164E-02 Markov E=    -121.045068601863     t=     3462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57371 E=    -119.986840626938     steps=  128 RMS= 0.67395E-02 Markov E=    -121.045068601863     t=     3462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57372 E=    -120.245260235899     steps=   80 RMS= 0.64305E-02 Markov E=    -121.045068601863     t=     3462.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57373 E=    -120.958550182105     steps=   73 RMS= 0.73495E-02 Markov E=    -121.045068601863     t=     3462.3
guidesymopt> initial guidesym value for identity orientation=    -20.70338396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19828305    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.41089062     iterations=    12 aa     0.869439E-01    -1.02214        -1.29740    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.41089062     iterations=     7 aa     0.766333       -0.563329        0.269903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77000142     iterations=     8 aa    -0.580275        -2.14087         1.35361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03898610     iterations=     9 aa     0.268004         1.04544        -2.47860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99313068     iterations=    15 aa      1.96712       -0.783682E-01     2.13942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19828305     iterations=    11 aa     -1.01761        0.391050        0.492779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03222527     iterations=    10 aa     -2.01900        -2.18424        0.337900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80296640     iterations=     9 aa     -1.07345        0.868392        -1.15995    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76565423     iterations=     7 aa     0.130467        0.592543       -0.246772    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.41089062     iterations=    17 aa     -1.43878        -2.69354         1.50133    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.41089062     iterations=    14 aa     0.973853       -0.212850         1.04014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86859310     iterations=    13 aa      2.71261        0.908263        0.211865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.30755322     iterations=    11 aa      1.80963         1.15825       -0.506116    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66259402     iterations=     5 aa     -1.23069       -0.929139       -0.400378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78416879     iterations=     7 aa     -1.65856       -0.368172         1.92845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04846011     iterations=    12 aa     -1.10349        0.178704         1.69310    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.41089062     iterations=     8 aa     -2.05816        0.852014        0.431776    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.41089062     iterations=     7 aa      1.00125       -0.141692         1.17631    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.41089062     iterations=    17 aa     0.967930       -0.226934         1.01250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82093615     iterations=     9 aa      1.27410        -1.30874        -1.52338    
guidesymopt> BEST orientation guidesym value     -23.41089062     for aa     -2.058164744        0.8520136452        0.4317762308     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9585502     RMS=    0.7349517286E-02
guidesymcheck> mean and sd:         0.1810237881        0.3117331365 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.1844260997        1.1844260997       -3.6630656875
      21        1.5689826207        1.5689826207       -3.7162829448
guidesymcheck> suggest replacing atom       21 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57374 E=     -119.8764362738 steps=  106 RMS= 0.57952E-02                               t=     3462.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57375 E=     -119.6143903541 steps=   60 RMS= 0.67492E-02                               t=     3462.4
guidesymcheck> mean and sd:         0.1767213915        0.2835254063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.1086072586        1.1172022005       -3.7715535709
      13        1.1159881919        2.3004142916       -3.3428684516
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57376 E=     -120.9600350840 steps=   34 RMS= 0.70961E-02                               t=     3462.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57377 E=     -119.6158512898 steps=   67 RMS= 0.75913E-02                               t=     3462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57378 E=    -119.797729358330     steps=   95 RMS= 0.73297E-02 Markov E=    -120.958550182105     t=     3462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57379 E=    -121.032509893893     steps=   75 RMS= 0.61066E-02 Markov E=    -120.958550182105     t=     3462.6
guidesymopt> initial guidesym value for identity orientation=    -20.77214685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.96198361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.06282399     iterations=    16 aa     -2.09245         1.06538        -1.37025    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93967682     iterations=    11 aa     -1.17585         2.70237       -0.695825    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.96198361     iterations=     8 aa      1.09675        0.284502         1.88314    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06141346     iterations=     8 aa     -1.26875        0.521160        -2.46409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97395972     iterations=    10 aa     -1.72967        0.820982         1.49083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07688276     iterations=     9 aa    -0.916649        0.434936         1.10472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06141346     iterations=    13 aa     0.725868E-01    -1.06575         1.16754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92596705     iterations=     8 aa     -2.84083        0.792120       -0.158266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20336203     iterations=    13 aa     0.697751       -0.643694        -2.96213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85674029     iterations=    24 aa      1.72572       -0.851324         1.11067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20336203     iterations=     9 aa     0.675965        0.510560E-01    -1.41701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82920734     iterations=    14 aa      1.50565       -0.443646       -0.450499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83190092     iterations=     7 aa      1.49277        -1.36160         1.27739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06282399     iterations=     8 aa      1.52959        -2.09545         1.64193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12434219     iterations=     9 aa      2.17453        0.794894         1.13065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90655013     iterations=     8 aa      1.60777       -0.765667        -1.08702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06282399     iterations=    11 aa     -1.90373       -0.724166       -0.423148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06282399     iterations=    13 aa     -2.16027        0.433671        -1.09067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73077581     iterations=    12 aa    -0.470830        0.561053        0.863761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90655013     iterations=    12 aa     -1.45220        0.650397        -1.12748    
guidesymopt> BEST orientation guidesym value     -23.96198361     for aa      1.096748564        0.2845016842         1.883144546     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0325099     RMS=    0.6106644712E-02
guidesymcheck> mean and sd:         0.1209270078        0.2294219565 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        0.8888009821        0.8888009821       -3.2540233089
      51        1.1074655639        1.1074655639       -3.6443699972
guidesymcheck> suggest replacing atom       51 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57380 E=     -120.4387386197 steps=   76 RMS= 0.73227E-02                               t=     3462.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57381 E=     -120.0876338018 steps=  100 RMS= 0.74797E-02                               t=     3462.7
guidesymcheck> mean and sd:         0.1217395398        0.2402296744 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.0269114270        2.1343769909       -3.8642720112
      13        1.2452719769        1.3401808014       -2.5111359804
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57382 E=     -119.8048488493 steps=  103 RMS= 0.78918E-02                               t=     3462.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57383 E=     -121.0322838468 steps=   32 RMS= 0.59159E-02                               t=     3462.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57384 E=    -121.031661347665     steps=   94 RMS= 0.78742E-02 Markov E=    -121.032509893893     t=     3462.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57385 E=    -120.877037907815     steps=   87 RMS= 0.57012E-02 Markov E=    -121.031661347665     t=     3462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57386 E=    -120.660974846227     steps=  100 RMS= 0.79501E-02 Markov E=    -121.031661347665     t=     3462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57387 E=    -120.814504471864     steps=   67 RMS= 0.59568E-02 Markov E=    -121.031661347665     t=     3463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57388 E=    -120.983709070781     steps=   65 RMS= 0.78825E-02 Markov E=    -121.031661347665     t=     3463.0
guidesymopt> initial guidesym value for identity orientation=    -20.81859665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89785540    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19024420     iterations=    12 aa      1.91071         1.38949         1.34813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86845613     iterations=    15 aa     -2.04508        0.778690         1.64567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59985604     iterations=    12 aa     -2.38948       -0.130443        -1.85826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89785540     iterations=     9 aa     -1.11529         2.85725       -0.437884E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09812600     iterations=     9 aa    -0.625321        0.576355       -0.460771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67455165     iterations=    13 aa     -1.59057         1.18739        -1.80373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84038315     iterations=    12 aa     0.767271        0.514500        -1.47873    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.56709577     iterations=    13 aa      1.09385        0.553828         2.25468    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.56709577     iterations=    11 aa     0.455965       -0.850909       -0.556244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13062831     iterations=    10 aa    -0.976808        -1.77130        0.376658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69400208     iterations=    13 aa    -0.463835        0.499031        -1.48632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69400208     iterations=    12 aa    -0.472580       -0.521983         1.71093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99469694     iterations=    13 aa     0.222097        -1.04162         2.02661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13492356     iterations=    15 aa     0.832708       -0.878884        -3.05977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62046591     iterations=     7 aa     0.400562         1.36455        -1.03946    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99469694     iterations=    12 aa    -0.954175        0.565067E-01    -1.38280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52041641     iterations=    19 aa     0.298493       -0.642248         1.51708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87299607     iterations=    15 aa     -1.54634        0.810569       -0.597955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62046591     iterations=    11 aa     0.176079        -1.80167       -0.339188    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.56709577     iterations=    20 aa      1.08617        0.640600         2.36424    
guidesymopt> BEST orientation guidesym value     -23.56709577     for aa      1.093849892        0.5538277919         2.254684138     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9837091     RMS=    0.7882510367E-02
guidesymcheck> mean and sd:         0.1627347830        0.2622569648 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.0614571236        1.0614571236       -3.5564326360
      26        1.0735671759        1.0735671759       -3.6513555622
guidesymcheck> suggest replacing atom       26 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57389 E=     -120.9842377036 steps=   32 RMS= 0.71429E-02                               t=     3463.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57390 E=     -119.1338100812 steps=  113 RMS= 0.74593E-02                               t=     3463.1
guidesymcheck> mean and sd:         0.1638756843        0.2759724984 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.0304859645        1.0426766892       -3.5355092387
      26        1.0595162976        2.1330834736       -3.6395557484
      28        1.3389640171        1.3583708476       -3.1929554903
guidesymcheck> suggest replacing atom       28 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57391 E=     -119.5701996474 steps=   82 RMS= 0.66270E-02                               t=     3463.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57392 E=     -119.9678163378 steps=   94 RMS= 0.58532E-02                               t=     3463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57393 E=    -119.486821544032     steps=  145 RMS= 0.61857E-02 Markov E=    -120.983709070781     t=     3463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57394 E=    -120.972796035944     steps=   70 RMS= 0.56962E-02 Markov E=    -120.983709070781     t=     3463.3
guidesymopt> initial guidesym value for identity orientation=    -20.73384423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.12498647    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.12498647     iterations=     9 aa     0.742510       -0.608262        0.172769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84211740     iterations=     7 aa     0.579280        -1.29116        0.722194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81879383     iterations=     9 aa     0.604003         1.59520       -0.663027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84530110     iterations=     9 aa      1.57321       -0.967073E-01   -0.159449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84530110     iterations=    12 aa     0.768091        -1.76243        -1.78627    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.12498647     iterations=    15 aa     0.941898       -0.309121        0.851821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04700420     iterations=    18 aa     0.725275         1.44895        -2.55575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02824452     iterations=    11 aa     0.882891         1.79304        0.361154E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86417253     iterations=     9 aa     0.522236        -2.24227        -1.67579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68217946     iterations=    11 aa      2.36861       -0.313585        0.476214E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02824452     iterations=    13 aa      1.40911         1.44390       -0.368037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48019853     iterations=     6 aa      1.38299        -1.46556         2.31442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04700420     iterations=    10 aa     0.300170         1.41043        -2.16211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57728360     iterations=     9 aa      1.38617         1.94647        0.775717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92640456     iterations=    14 aa     -1.08837        0.180111         1.64174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61020179     iterations=    18 aa    -0.763477        0.685623        -1.22808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94006789     iterations=    17 aa    -0.874603       -0.388337       -0.929733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64448061     iterations=     8 aa     0.585225        -1.76431        0.474422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96545544     iterations=    13 aa      1.00576        0.600803       -0.418700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48019853     iterations=     9 aa     -1.45331       -0.361000       -0.916482    
guidesymopt> BEST orientation guidesym value     -24.12498647     for aa     0.9418981437       -0.3091208836        0.8518206263     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9727960     RMS=    0.5696216622E-02
guidesymcheck> mean and sd:         0.0945010228        0.1978164711 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        0.9216393682        0.9216393682       -3.7350370925
      14        1.0449660660        1.0449660660       -3.6863969605
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57395 E=     -120.9729204715 steps=   35 RMS= 0.57041E-02                               t=     3463.4
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57396 E=     -119.8418530574 steps=   68 RMS= 0.69533E-02                               t=     3463.4
guidesymcheck> mean and sd:         0.0996580688        0.2137700454 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.7514822015        1.2038843058       -2.5504839546
      51        0.9607148582        0.9640169240       -2.8163672172
      14        1.0897354183        2.1347014843       -3.6623491700
guidesymcheck> suggest replacing atom       14 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57397 E=     -120.4546439151 steps=   46 RMS= 0.76983E-02                               t=     3463.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57398 E=     -120.4104798247 steps=   78 RMS= 0.56841E-02                               t=     3463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57399 E=    -120.202595982037     steps=  124 RMS= 0.76647E-02 Markov E=    -120.972796035944     t=     3463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57400 E=    -120.545674673556     steps=   77 RMS= 0.76027E-02 Markov E=    -120.972796035944     t=     3463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57401 E=    -120.166008850535     steps=   90 RMS= 0.74252E-02 Markov E=    -120.972796035944     t=     3463.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57402 E=    -120.149094816695     steps=   99 RMS= 0.68150E-02 Markov E=    -120.972796035944     t=     3463.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57403 E=    -119.993780808609     steps=   86 RMS= 0.75474E-02 Markov E=    -120.972796035944     t=     3463.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57404 E=    -121.164572534244     steps=   64 RMS= 0.66545E-02 Markov E=    -120.972796035944     t=     3463.8
guidesymopt> initial guidesym value for identity orientation=    -20.82664951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.23953893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99572871     iterations=    14 aa      2.01052        -2.53729        0.382316E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10063332     iterations=     8 aa      1.24908        0.251235        -1.05779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89091986     iterations=     7 aa     -2.46880         1.66479         1.06437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99572871     iterations=     7 aa     0.440888E-01   -0.924884E-01   -0.932193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10063332     iterations=    20 aa     -2.02674         1.35259        -1.65010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97495948     iterations=     7 aa     0.522487        -2.64204        0.736878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99572871     iterations=    10 aa    -0.158924E-01   -0.118269        -2.08780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70299947     iterations=    14 aa     -1.51818        0.639982       -0.605065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76591295     iterations=    15 aa     -1.25628       -0.895767         1.24802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70411779     iterations=    12 aa     -1.43183         1.03782       -0.867718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97408337     iterations=     7 aa      1.11254        -1.40443         1.49757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76591295     iterations=    12 aa    -0.154600         1.83927        -2.09526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62412904     iterations=    13 aa     -1.28611       -0.719526       -0.475788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58083208     iterations=     5 aa     -1.72397        -1.17294        -1.88486    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89091986     iterations=     8 aa    -0.230889         2.54739        0.599195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60715694     iterations=    10 aa    -0.218066       -0.113465        0.626241    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.23953893     iterations=    16 aa     -2.30614        0.116736        0.788565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73048462     iterations=    12 aa     -2.00216       -0.398673        -2.19276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95273081     iterations=    17 aa     0.303315        -1.10391         2.44892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59857148     iterations=     9 aa      2.38301        0.867942        -1.39322    
guidesymopt> BEST orientation guidesym value     -24.23953893     for aa     -2.306142880        0.1167362779        0.7885653316     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1645725     RMS=    0.6654467241E-02
guidesymcheck> mean and sd:         0.0827064681        0.1563679896 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      38        0.5664419733        0.5664419733       -3.1227797671
      44        0.5828404286        0.5828404286       -3.1895180294
      50        0.7671377932        0.7671377932       -3.2018968079
guidesymcheck> suggest replacing atom       50 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57405 E=     -121.0763808513 steps=   67 RMS= 0.53251E-02                               t=     3463.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57406 E=     -120.8455600299 steps=   62 RMS= 0.66619E-02                               t=     3463.9
guidesymcheck> mean and sd:         0.0795260087        0.1442098865 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      32        0.5204897261        0.5225422041       -3.2952244669
      44        0.5828404286        1.1656808571       -2.7871431033
       2        0.6095406375        0.9092242998       -3.6812831745
guidesymcheck> suggest replacing atom        2 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57407 E=     -121.0083806771 steps=   81 RMS= 0.65742E-02                               t=     3464.0
guidesymcheck> suggest replacing atom       32 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57408 E=     -120.9935744360 steps=   56 RMS= 0.74581E-02                               t=     3464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57409 E=    -119.975593857676     steps=   81 RMS= 0.61818E-02 Markov E=    -121.164572534244     t=     3464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57410 E=    -121.053577812721     steps=  125 RMS= 0.68753E-02 Markov E=    -121.164572534244     t=     3464.1
guidesymopt> initial guidesym value for identity orientation=    -20.75056788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96204157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96204157     iterations=     8 aa     0.111771       -0.912548E-02     1.43311    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01967857     iterations=    14 aa    -0.134365         1.32736         1.51139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88646484     iterations=    17 aa    -0.712710       -0.523557       -0.618693E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95239289     iterations=    10 aa     0.206415         1.41644        -2.04651    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.04630592     iterations=    10 aa     -1.25953         1.79688       -0.199884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78177456     iterations=     8 aa      2.09733        0.130637         2.25695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95239289     iterations=     7 aa     -1.14175       -0.853734         2.02938    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.04630592     iterations=    21 aa     -1.34192         1.73204       -0.146081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01967857     iterations=    13 aa    -0.868411         1.32174         2.28553    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.04630592     iterations=     9 aa     0.641223       -0.707310       -0.960805E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66636737     iterations=     7 aa      1.34041         1.65770       -0.696149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59722926     iterations=    13 aa     -1.82390        0.144466         1.78191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01967857     iterations=    18 aa     -1.79227       -0.849031       -0.469371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77400564     iterations=     9 aa     0.262957        0.723043        0.318814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88646484     iterations=    14 aa     0.901254        -1.04505         2.91247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85420682     iterations=     7 aa     0.170716        0.280474        -1.15943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95765822     iterations=    13 aa      2.36134        -1.07773        -1.64475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95765822     iterations=     8 aa     -1.06702       -0.543067        -1.07667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95765822     iterations=     7 aa     -1.81909         1.64697         1.51216    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.04630592     iterations=    10 aa     0.851064         2.34264        -1.16919    
guidesymopt> BEST orientation guidesym value     -24.04630592     for aa     -1.341924723         1.732040759       -0.1460811620     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0535778     RMS=    0.6875286600E-02
guidesymcheck> mean and sd:         0.1120987840        0.2361554180 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.0706415673        1.0706415673       -3.7478143544
      14        1.1278734527        1.1278734527       -3.7817439943
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57411 E=     -121.1008700081 steps=   60 RMS= 0.64275E-02                               t=     3464.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57412 E=     -119.8160825642 steps=   99 RMS= 0.77488E-02                               t=     3464.2
guidesymcheck> mean and sd:         0.1074912861        0.2251366940 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.0482194508        2.1760929035       -3.7620052851
      13        1.1044629876        1.1071666906       -3.5402152250
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57413 E=     -119.9489947819 steps=  142 RMS= 0.67645E-02                               t=     3464.3
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57414 E=     -121.1003255190 steps=   56 RMS= 0.78409E-02                               t=     3464.3
guidesymcheck> new minimum improves the energy from     -121.0535778     to     -121.1008700    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57415 E=    -120.760624423600     steps=   90 RMS= 0.50855E-02 Markov E=    -121.100870008115     t=     3464.4
guidesymopt> initial guidesym value for identity orientation=    -20.76282073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94626316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78554344     iterations=     6 aa     0.611547        0.260669       -0.738777    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02015483     iterations=     9 aa      1.36019       -0.702268        -2.16901    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02015483     iterations=    13 aa      1.36292       -0.667384        -2.13588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93617891     iterations=    12 aa    -0.269206         1.23522        -1.45765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88598540     iterations=    12 aa      1.22910         1.67854         1.26561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93617891     iterations=     8 aa      1.90900         1.31771         1.34197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93617891     iterations=    10 aa    -0.759663E-01    -2.28631        -1.28682    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93515783     iterations=    18 aa    -0.634220       -0.659089       -0.228585    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65399908     iterations=     9 aa     0.304385         1.16605         1.62054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82908807     iterations=    12 aa      1.49874         1.13673        -1.50011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80991661     iterations=    16 aa    -0.740113        0.369995        0.411509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56281507     iterations=    11 aa     -2.13303       -0.217989         1.59405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93515783     iterations=    12 aa    -0.139419         2.33675        0.742598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93617891     iterations=    14 aa    -0.969445        0.594926       -0.403268E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.15410511     iterations=    14 aa     0.186226       -0.997097        -1.11429    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.15410511     iterations=    14 aa     0.123221E-01     2.33065       -0.864378    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.15410511     iterations=     9 aa     -2.00259        -1.90475         1.43324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81328992     iterations=    14 aa     0.394815        0.890643        -1.70792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70945975     iterations=    17 aa     0.895493         1.11819         1.29986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85834912     iterations=     8 aa     0.313327        0.735667       -0.381630    
guidesymopt> BEST orientation guidesym value     -24.15410511     for aa     0.1232212363E-01     2.330645826       -0.8643779064     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1008700     RMS=    0.5085518922E-02
guidesymcheck> mean and sd:         0.0998514765        0.2201240328 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.0700345885        1.0700345885       -3.7664516667
      51        1.0907160062        1.0907160062       -3.7881923673
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57416 E=     -119.4715573457 steps=   81 RMS= 0.63947E-02                               t=     3464.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57417 E=     -121.1011729163 steps=   33 RMS= 0.61133E-02                               t=     3464.5
guidesymcheck> mean and sd:         0.0977262675        0.2131219611 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.0394363788        2.1094709673       -3.7680114425
      13        1.0453546989        1.0489224208       -3.7692949898
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57418 E=     -120.0024701744 steps=   99 RMS= 0.58357E-02                               t=     3464.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57419 E=     -121.1003994884 steps=   33 RMS= 0.71424E-02                               t=     3464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57420 E=    -119.806011879624     steps=   72 RMS= 0.74395E-02 Markov E=    -121.100870008115     t=     3464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57421 E=    -120.284356270082     steps=   60 RMS= 0.60964E-02 Markov E=    -121.100870008115     t=     3464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57422 E=    -120.647488666262     steps=  137 RMS= 0.63118E-02 Markov E=    -121.100870008115     t=     3464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57423 E=    -121.100150543253     steps=   72 RMS= 0.69564E-02 Markov E=    -121.100870008115     t=     3464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57424 E=    -119.116247128213     steps=   71 RMS= 0.79651E-02 Markov E=    -121.100150543253     t=     3464.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57425 E=    -120.195024477588     steps=   86 RMS= 0.79533E-02 Markov E=    -121.100150543253     t=     3464.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57426 E=    -121.126650658267     steps=   75 RMS= 0.62807E-02 Markov E=    -121.100150543253     t=     3464.9
guidesymopt> initial guidesym value for identity orientation=    -20.70463793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84336392    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97090260     iterations=     8 aa     -1.27266       -0.843056E-01    -1.69914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78158791     iterations=    11 aa      2.30335        0.695584       -0.320025    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88120004     iterations=    17 aa      2.03238       -0.924424        0.349814E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02549058     iterations=    13 aa     0.356211        -2.66000        0.722615    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88120004     iterations=    22 aa     0.324490         1.20152        -2.49850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83046165     iterations=    14 aa    -0.578496        -2.35680       -0.761919    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02549058     iterations=     7 aa     -2.18625        -1.24412       -0.188414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84336392     iterations=    11 aa    -0.639620         3.00622       -0.146218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82803655     iterations=     7 aa     -1.76524        -2.29422       -0.265870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58539563     iterations=    14 aa      1.37273        -1.34529         1.07240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76080407     iterations=     7 aa     -1.46036        -1.09361         1.02990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84303960     iterations=     8 aa     -1.33305        -1.02154       -0.910206    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02549058     iterations=    17 aa     0.368313        0.524592        0.409264    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13341601     iterations=    20 aa     -1.73374       -0.959722       -0.382501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67980398     iterations=     6 aa     -1.80108       -0.718425        -1.99181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62538470     iterations=     9 aa    -0.433993        0.786198        -1.63188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90380752     iterations=     8 aa     -1.08912        0.550361E-02    -1.71612    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.52583955     iterations=    14 aa     0.571053       -0.769550       -0.287298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84557966     iterations=    20 aa     -1.07641        0.867752        -1.17748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61772716     iterations=     9 aa      2.09790       -0.294661         1.09239    
guidesymopt> BEST orientation guidesym value     -23.52583955     for aa     0.5710528969       -0.7695503146       -0.2872983346     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1266507     RMS=    0.6280701178E-02
guidesymcheck> mean and sd:         0.1606074525        0.2732861955 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      14        1.0467312173        1.0467312173       -3.7475210167
      13        1.1287194350        1.1287194350       -3.6482464177
      45        1.1740538894        1.1740538894       -3.5320003127
guidesymcheck> suggest replacing atom       45 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57427 E=     -120.2038755655 steps=   62 RMS= 0.69349E-02                               t=     3464.9
guidesymcheck> suggest replacing atom       14 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57428 E=     -120.2613922436 steps=   82 RMS= 0.78238E-02                               t=     3465.0
guidesymcheck> mean and sd:         0.1700356515        0.2956459953 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.2542998926        1.2634026651       -3.7912505084
      39        1.3070221898        1.4029439229       -3.4377207898
guidesymcheck> suggest replacing atom       39 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57429 E=     -119.7566045689 steps=   95 RMS= 0.67978E-02                               t=     3465.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57430 E=     -120.3290911951 steps=   49 RMS= 0.71995E-02                               t=     3465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57431 E=    -120.056884986769     steps=   58 RMS= 0.57917E-02 Markov E=    -121.126650658267     t=     3465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57432 E=    -119.715137644336     steps=  106 RMS= 0.56697E-02 Markov E=    -121.126650658267     t=     3465.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57433 E=    -120.972697279218     steps=  103 RMS= 0.76765E-02 Markov E=    -121.126650658267     t=     3465.2
guidesymopt> initial guidesym value for identity orientation=    -20.67040560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.11060736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62448185     iterations=    10 aa     -2.12091        0.451097       -0.736220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83299655     iterations=     7 aa     0.989504        -1.47607         1.38411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83586453     iterations=     8 aa    -0.920940       -0.281469        -1.13726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.11060736     iterations=    20 aa     0.315289       -0.942055       -0.860052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80219360     iterations=     9 aa     0.810068         1.61521       -0.652606    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.11060736     iterations=     8 aa    -0.765428        -1.08621        -2.51740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47196428     iterations=    10 aa      1.21817        -2.35120        -1.19766    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.11060736     iterations=    14 aa      1.07405        0.739143E-01     1.55244    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.11060736     iterations=    13 aa     -2.35581       -0.339035        0.988150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93785549     iterations=    12 aa     -2.16101        0.370380        -1.20227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97002964     iterations=    18 aa    -0.567419         1.03451       -0.950572    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.11060736     iterations=    10 aa     -1.02334         1.95092       -0.346988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79765294     iterations=    12 aa     -1.59465        0.953858         1.40512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61755314     iterations=    12 aa    -0.644737E-02    0.423440        -3.18832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67565725     iterations=     8 aa     -2.36809         1.34457       -0.487036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79765294     iterations=     9 aa    -0.283096         1.62219        0.141452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86428222     iterations=    11 aa      1.43532       -0.105400       -0.432756E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79765294     iterations=    13 aa      1.16304        -1.11615         1.15225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98452651     iterations=     7 aa     0.341518        0.170256        -2.15939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85079025     iterations=     9 aa    -0.143778        -2.23817       -0.629369    
guidesymopt> BEST orientation guidesym value     -24.11060736     for aa     0.3152885824       -0.9420551947       -0.8600517067     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9726973     RMS=    0.7676511509E-02
guidesymcheck> mean and sd:         0.0955102406        0.1963254481 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        0.8604734663        0.8604734663       -3.7341154982
      14        1.0452170197        1.0452170197       -3.6874031184
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57434 E=     -120.9727026440 steps=   32 RMS= 0.79511E-02                               t=     3465.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57435 E=     -120.1519868376 steps=   92 RMS= 0.65608E-02                               t=     3465.4
guidesymcheck> mean and sd:         0.1006612723        0.2141430756 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      44        0.7919347057        1.2570533831       -2.6974632220
      51        0.9165511485        0.9188193971       -3.2283932065
      14        1.0934639282        2.1386809479       -3.6990213181
guidesymcheck> suggest replacing atom       14 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57436 E=     -120.4722295857 steps=   59 RMS= 0.78791E-02                               t=     3465.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57437 E=     -120.4098303126 steps=   73 RMS= 0.54268E-02                               t=     3465.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57438 E=    -120.289099881033     steps=   98 RMS= 0.61665E-02 Markov E=    -120.972697279218     t=     3465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57439 E=    -121.101737599686     steps=   86 RMS= 0.64936E-02 Markov E=    -120.972697279218     t=     3465.5
guidesymopt> initial guidesym value for identity orientation=    -20.78019164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -25.29077762    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00392594     iterations=    18 aa     -2.04350       -0.244892       -0.880277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00392594     iterations=    17 aa      1.27548        0.138835        -1.20577    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -25.29077762     iterations=    19 aa      2.26524         1.79261        -1.48464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00392594     iterations=    12 aa      1.91103        -1.78675         1.77635    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56643501     iterations=     9 aa    -0.329557E-01     2.77691        0.112920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98019415     iterations=     7 aa      3.04902         1.00761        0.454561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86308276     iterations=     8 aa     0.319817        -1.46974        0.199179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00302719     iterations=    21 aa    -0.990237        -2.28631       -0.891451    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -25.29077762     iterations=    10 aa     0.819863         2.34417        -1.15758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00268666     iterations=    13 aa     0.360505        -1.13197         2.51737    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -25.29077762     iterations=     9 aa    -0.996243         1.97202       -0.356935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82949027     iterations=     8 aa      1.17480       -0.981710         1.45917    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -25.29077762     iterations=    12 aa     -1.98717        0.970284        0.372114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00302719     iterations=    11 aa     0.272500        0.895791        -1.52083    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -25.29077762     iterations=    12 aa    -0.236773E-01    -1.05904        -1.47957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67504033     iterations=    11 aa     0.472417        0.845482E-01    0.600341E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67754819     iterations=    12 aa     -1.09813       -0.637510        -1.71565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98252161     iterations=    13 aa     0.747177         1.40067       -0.299533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00302719     iterations=    15 aa     0.356197        0.890597        -1.67760    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -25.29077762     iterations=     6 aa     -2.18206        0.556455        0.594821    
guidesymopt> BEST orientation guidesym value     -25.29077762     for aa     -2.182062088        0.5564546935        0.5948209866     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1017376     RMS=    0.6493551243E-02
guidesymcheck> mean and sd:         0.0000159393        0.0000088347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.0000159393        0.0000088347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57440 E=    -121.102457398286     steps=   53 RMS= 0.44334E-02 Markov E=    -121.101737599686     t=     3465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57441 E=    -120.496443587458     steps=   64 RMS= 0.71168E-02 Markov E=    -121.102457398286     t=     3465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57442 E=    -121.102447235362     steps=   57 RMS= 0.51061E-02 Markov E=    -121.102457398286     t=     3465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57443 E=    -121.101892693901     steps=   49 RMS= 0.67977E-02 Markov E=    -121.102447235362     t=     3465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57444 E=    -119.891559553495     steps=   84 RMS= 0.70169E-02 Markov E=    -121.101892693901     t=     3465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57445 E=    -120.665400008971     steps=   94 RMS= 0.72301E-02 Markov E=    -121.101892693901     t=     3465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57446 E=    -121.102438355387     steps=   60 RMS= 0.54993E-02 Markov E=    -121.101892693901     t=     3465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57447 E=    -120.978584631628     steps=   94 RMS= 0.60669E-02 Markov E=    -121.102438355387     t=     3465.9
guidesymopt> initial guidesym value for identity orientation=    -20.77284950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.27234728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02375071     iterations=     8 aa      1.85181        -2.20769         1.14313    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.27234728     iterations=    16 aa     0.495344E-01     2.33174       -0.886851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93986927     iterations=    10 aa     -1.05281        0.626222       -0.610141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74768478     iterations=     5 aa     0.229194         1.21882         1.68268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93986927     iterations=    15 aa     -1.20030        0.102831        0.179311    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.27234728     iterations=    17 aa     -1.40708         1.66582       -0.105143    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.27234728     iterations=    12 aa     -2.16612        0.570700        0.580913    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74389222     iterations=     8 aa    -0.652209        -2.82723        0.729536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90075571     iterations=    14 aa     -1.42156         1.23785         1.73645    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.27234728     iterations=    20 aa     -2.35290       -0.379294         1.00326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07042089     iterations=    16 aa    -0.449767       -0.981706        0.220364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86256441     iterations=    12 aa     -2.17718         2.04048        0.279100E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.27234728     iterations=    29 aa     0.225419         2.35169       -0.958714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89253423     iterations=     9 aa      1.83656       -0.394344         1.91052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05739921     iterations=    11 aa     -1.60842        0.431842       -0.286772    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.27234728     iterations=     9 aa      1.02248       -0.126184         1.19986    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78350077     iterations=     7 aa     -1.05538       -0.695727        -1.59531    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89253423     iterations=     8 aa    -0.527799        -1.45359       -0.728793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83233658     iterations=    13 aa      1.72716        -1.52013       -0.705539    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.27234728     iterations=    16 aa     -1.12694         1.88154       -0.288137    
guidesymopt> BEST orientation guidesym value     -24.27234728     for aa     0.2254190528         2.351686737       -0.9587143199     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9785846     RMS=    0.6066860821E-02
guidesymcheck> mean and sd:         0.0867047502        0.2116406100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.0209534655        1.0209534655       -3.7457257210
      51        1.0897865618        1.0897865618       -3.6275884903
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57448 E=     -120.0160728859 steps=   96 RMS= 0.72791E-02                               t=     3466.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57449 E=     -120.9780735814 steps=   44 RMS= 0.55053E-02                               t=     3466.0
guidesymcheck> mean and sd:         0.0860382101        0.2085149387 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.0276325197        1.0349126455       -3.6989477853
      14        1.0404489443        2.0614024098       -3.7448630010
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57450 E=     -120.9780332110 steps=   43 RMS= 0.77388E-02                               t=     3466.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57451 E=     -120.6616197260 steps=  124 RMS= 0.79766E-02                               t=     3466.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57452 E=    -119.329011920203     steps=   97 RMS= 0.74966E-02 Markov E=    -120.978584631628     t=     3466.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57453 E=    -120.912042395932     steps=  102 RMS= 0.67931E-02 Markov E=    -120.978584631628     t=     3466.2
guidesymopt> initial guidesym value for identity orientation=    -20.96695499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.48394773    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.48394773     iterations=    11 aa     -1.04906        -1.02468        -2.81042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05749687     iterations=     7 aa     -1.68370         1.11786         1.28450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90661897     iterations=     8 aa     0.276419         2.77620         1.38716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.30976193     iterations=    21 aa     -1.41618        0.608774        -2.50141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04389540     iterations=     9 aa     -1.86095         2.03007       -0.602376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.30976193     iterations=    14 aa     0.932773E-02    -1.14725        0.953407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02606587     iterations=    11 aa     -1.98105       -0.760320        0.122747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23480281     iterations=    20 aa      1.25535        -2.11370         1.18843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05749687     iterations=    18 aa     -1.87939        0.915540         1.44550    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.48394773     iterations=    16 aa     -1.16406       -0.989082        -2.91718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07636601     iterations=     9 aa      2.44015        0.808074         1.42681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22910422     iterations=    13 aa    -0.856112E-02    -1.96110        -1.56289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05749687     iterations=    19 aa      1.41237       -0.703998         1.75250    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.38741866     iterations=    13 aa     -1.10604        0.285456        0.390455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04389540     iterations=    11 aa     -2.40478         1.12350       -0.367823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14932482     iterations=    10 aa     -2.04415         2.43573        0.222156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05749687     iterations=    12 aa    -0.764703         1.67537        0.542213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.38741866     iterations=    17 aa     0.359638         1.46338        -2.30384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08110813     iterations=    10 aa      1.77934        -2.14229        -1.41534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14932482     iterations=    18 aa    -0.104933        0.184676        -2.85998    
guidesymopt> BEST orientation guidesym value     -24.48394773     for aa     -1.164063120       -0.9890816356        -2.917177139     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9120424     RMS=    0.6793089143E-02
guidesymcheck> mean and sd:         0.0843916501        0.2237837356 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.1512279330        1.1512279330       -3.7433852720
      51        1.1888959313        1.1888959313       -3.6542837423
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57454 E=     -119.8497711293 steps=   72 RMS= 0.74311E-02                               t=     3466.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57455 E=     -120.9117762397 steps=   54 RMS= 0.77852E-02                               t=     3466.3
guidesymcheck> mean and sd:         0.0841601549        0.2237131470 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.0386553401        1.0456824863       -3.7482924596
      13        1.2866528347        2.4378807677       -3.7432758751
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57456 E=     -121.1060108164 steps=   86 RMS= 0.64868E-02                               t=     3466.4
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57457 E=     -120.2096624400 steps=  156 RMS= 0.56360E-02                               t=     3466.5
guidesymcheck> new minimum improves the energy from     -120.9120424     to     -121.1060108    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57458 E=    -120.629271069385     steps=  163 RMS= 0.60477E-02 Markov E=    -121.106010816407     t=     3466.5
guidesymopt> initial guidesym value for identity orientation=    -20.67225187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.26520480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13027420     iterations=    16 aa     0.853485        -1.12025         1.93004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80588946     iterations=    10 aa      2.55045        -1.26614         1.01540    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.26520480     iterations=    19 aa     -2.29377        -1.08938         1.24749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13027420     iterations=    15 aa    -0.137086         2.04261        0.680710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13027420     iterations=    19 aa     -1.53395         1.03987        -2.80290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68256164     iterations=     7 aa    -0.278175        0.151125         2.19146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77996030     iterations=    19 aa    -0.998572         1.38528        -1.86561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02803709     iterations=     9 aa      1.60364         1.13127         1.59942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86556814     iterations=    12 aa     0.100520        0.421306         2.92112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65963594     iterations=    10 aa     -1.31540        -1.74192        -1.71014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80588946     iterations=     8 aa     -2.48727       -0.860202       -0.776261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10296410     iterations=     8 aa     0.419636         1.44944        -2.38267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83895905     iterations=     9 aa      1.26326        -1.05215         1.16123    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85204000     iterations=     9 aa     -2.63691        0.240582       -0.117395    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80588946     iterations=     8 aa    -0.700229        0.541680         2.27709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71791798     iterations=    13 aa     -2.13525       -0.513378E-01   -0.263610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19335322     iterations=    28 aa     -1.98852        -1.43112       -0.110724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13027420     iterations=    25 aa    -0.197134         2.04529        0.716679    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57171684     iterations=     9 aa    -0.140137        0.898442        0.366503    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.26520480     iterations=    14 aa      1.03846       -0.777947E-01     1.30061    
guidesymopt> BEST orientation guidesym value     -24.26520480     for aa      1.851061016         2.031926409        -1.432390628     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1060108     RMS=    0.6047651486E-02
guidesymcheck> mean and sd:         0.0986661178        0.2518229933 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        1.1346031203        1.1346031203       -3.7772019241
      51        1.1517568853        1.1517568853       -3.6181145783
      10        1.1544691409        1.1544691409       -2.9173236307
guidesymcheck> suggest replacing atom       10 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57459 E=     -121.0676939710 steps=   69 RMS= 0.77578E-02                               t=     3466.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57460 E=     -120.3781145733 steps=   89 RMS= 0.52296E-02                               t=     3466.7
guidesymcheck> mean and sd:         0.0923860944        0.2336599951 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      50        0.8853411351        0.9057886888       -3.2949213161
      14        1.0513361153        1.0572264709       -3.7526138287
      51        1.2503150303        2.4020719156       -3.7036441318
guidesymcheck> suggest replacing atom       51 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57461 E=     -119.7656310641 steps=   57 RMS= 0.75746E-02                               t=     3466.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57462 E=     -120.0812677756 steps=  109 RMS= 0.67297E-02                               t=     3466.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57463 E=    -120.118077959120     steps=  105 RMS= 0.76414E-02 Markov E=    -121.106010816407     t=     3466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57464 E=    -121.017948913291     steps=   84 RMS= 0.79883E-02 Markov E=    -121.106010816407     t=     3466.9
guidesymopt> initial guidesym value for identity orientation=    -20.57983288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.30438337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81994078     iterations=     7 aa      1.13143       -0.673125         1.97731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06162261     iterations=    13 aa      1.75994        -2.28055         1.06987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07442799     iterations=    17 aa    -0.466353       -0.907541        0.194082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75521480     iterations=     9 aa     0.493144        0.739935E-01    0.109952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73866513     iterations=    10 aa    -0.262604        -1.78928        0.546600E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71307174     iterations=    17 aa     -1.80299        -1.79793       -0.496422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75246697     iterations=    14 aa     0.177565       -0.388887E-01     1.79658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06162261     iterations=    14 aa     -2.10616        -1.22763       -0.205503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87148021     iterations=     8 aa    -0.686071E-01     2.25367        -1.99611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87148021     iterations=    10 aa     -1.10021        -1.60621         1.49174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07442799     iterations=    17 aa    -0.825867         2.18238         1.05446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85349073     iterations=    16 aa    -0.570442        -2.00455        0.808541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81994078     iterations=     9 aa     0.588067       -0.984604         1.11853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64115185     iterations=    10 aa     -1.77379         1.53892        -1.11027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09548590     iterations=    10 aa    -0.505088         1.06222        -1.10378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85349073     iterations=    22 aa    -0.218679        -2.13506         1.01521    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07442799     iterations=    27 aa     -1.25057        0.240778        -2.10860    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.30438337     iterations=    13 aa     -1.87293         1.13813        0.271482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72047975     iterations=     8 aa    -0.750746E-01   -0.119143         1.03422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07442799     iterations=    27 aa      1.70363         1.30924       -0.393855    
guidesymopt> BEST orientation guidesym value     -24.30438337     for aa      1.190724508         2.270427353        -1.278649365     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0179489     RMS=    0.7988283688E-02
guidesymcheck> mean and sd:         0.0873857153        0.2238535313 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.1416891524        1.1416891524       -3.6456859796
      13        1.1438329965        1.1438329965       -3.7679754413
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57465 E=     -119.3217044709 steps=   75 RMS= 0.76637E-02                               t=     3466.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57466 E=     -121.0164299936 steps=   24 RMS= 0.75756E-02                               t=     3467.0
guidesymcheck> mean and sd:         0.0888166404        0.2252477984 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.0648482014        1.0700490935       -3.7610308041
      51        1.2261618033        2.3678509557       -3.6444318070
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57467 E=     -121.0162767388 steps=   23 RMS= 0.74235E-02                               t=     3467.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57468 E=     -120.0623901034 steps=  133 RMS= 0.74832E-02                               t=     3467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57469 E=    -120.041211588840     steps=  121 RMS= 0.77679E-02 Markov E=    -121.017948913291     t=     3467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57470 E=    -121.018385023595     steps=   62 RMS= 0.59527E-02 Markov E=    -121.017948913291     t=     3467.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57471 E=    -121.019258254757     steps=   60 RMS= 0.68875E-02 Markov E=    -121.018385023595     t=     3467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57472 E=    -121.018361316825     steps=   46 RMS= 0.60980E-02 Markov E=    -121.019258254757     t=     3467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57473 E=    -121.018557504523     steps=   71 RMS= 0.61500E-02 Markov E=    -121.018361316825     t=     3467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57474 E=    -121.018567255333     steps=   69 RMS= 0.78044E-02 Markov E=    -121.018557504523     t=     3467.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57475 E=    -120.068613186057     steps=  124 RMS= 0.72514E-02 Markov E=    -121.018567255333     t=     3467.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57476 E=    -121.017288615861     steps=   55 RMS= 0.68654E-02 Markov E=    -121.018567255333     t=     3467.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57477 E=    -121.019077790797     steps=   59 RMS= 0.69462E-02 Markov E=    -121.017288615861     t=     3467.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57478 E=    -120.449874812527     steps=   74 RMS= 0.48745E-02 Markov E=    -121.019077790797     t=     3467.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57479 E=    -121.105706118769     steps=  103 RMS= 0.73001E-02 Markov E=    -121.019077790797     t=     3467.5
guidesymopt> initial guidesym value for identity orientation=    -20.76131836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.57574682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25160330     iterations=    11 aa      1.34194        -1.57076       -0.499742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.31008726     iterations=     8 aa     0.726029       -0.789480        -2.97195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99168656     iterations=     6 aa     0.356049         2.82274        0.134911    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.57574682     iterations=     8 aa      1.10919        0.309087         1.92092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.25160330     iterations=    13 aa      1.32925        -1.58367       -0.510453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91149577     iterations=    11 aa     0.206730        -1.89401        -2.09190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88543584     iterations=    15 aa     -1.04676        -2.87698       -0.366353    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.57574682     iterations=    13 aa    -0.753792        -1.08792        -2.49511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93757058     iterations=     9 aa     -1.79235         1.78132        -1.58345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56731859     iterations=    11 aa      2.00587         1.23422         1.95658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99168656     iterations=    14 aa    -0.289437       -0.157930        -1.26038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93757058     iterations=    11 aa     0.421953         1.10928         1.00786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25160330     iterations=    11 aa     -1.02452       -0.964634         2.12483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91079644     iterations=    11 aa    -0.305940         2.55414        0.871328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93757058     iterations=    12 aa      1.11834        0.290399       -0.684866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.31008726     iterations=    12 aa     0.967487        -2.55687        0.911968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.31008726     iterations=     8 aa     0.276735        0.656725        0.803205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71243401     iterations=     8 aa     -1.66320        -1.45461        0.564336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79523098     iterations=     8 aa     -1.40000         1.07620         1.17147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83433259     iterations=     8 aa     0.400490         1.41926       -0.951624    
guidesymopt> BEST orientation guidesym value     -24.57574682     for aa      1.923773233         1.993988340        -1.446011364     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1057061     RMS=    0.7300109802E-02
guidesymcheck> mean and sd:         0.0623354999        0.1725875693 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        0.6651052761        0.6651052761       -3.3014709746
      10        1.1520382251        1.1520382251       -2.9202631953
guidesymcheck> suggest replacing atom       10 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57480 E=     -121.1437183787 steps=   74 RMS= 0.75504E-02                               t=     3467.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57481 E=     -120.8071142131 steps=   55 RMS= 0.73084E-02                               t=     3467.6
guidesymcheck> mean and sd:         0.0552930834        0.1358122460 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        0.5142172497        1.1793225258       -2.8911886001
      50        0.8522115984        0.8818351761       -2.8747348800
guidesymcheck> suggest replacing atom       50 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57482 E=     -120.8355930871 steps=   70 RMS= 0.63502E-02                               t=     3467.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57483 E=     -120.8070469470 steps=   55 RMS= 0.78881E-02                               t=     3467.7
guidesymcheck> new minimum improves the energy from     -121.1057061     to     -121.1437184    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57484 E=    -119.983638159420     steps=   68 RMS= 0.65326E-02 Markov E=    -121.143718378683     t=     3467.7
guidesymopt> initial guidesym value for identity orientation=    -20.77473395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.73136701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.24521162     iterations=    10 aa      1.99229        0.814750       -0.701841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.24521162     iterations=    10 aa    -0.992200         2.11149         1.18900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66351145     iterations=    10 aa      1.45590       -0.823826         1.31794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45973673     iterations=    12 aa      2.46589        0.999146        -1.10036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.24521162     iterations=    12 aa      2.36418       -0.621897        -1.36267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.24521162     iterations=    10 aa      2.35078       -0.337197        -1.26118    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.73136701     iterations=     8 aa     0.590846       -0.762197       -0.240519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.24521162     iterations=    19 aa     -1.30811        0.298745        -2.11098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24521162     iterations=    16 aa     0.835539         1.90594        0.227313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24521162     iterations=    10 aa     0.198538        -1.15461         1.37733    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.73136701     iterations=    18 aa     -1.20157         1.83048       -0.237104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77448735     iterations=    14 aa      2.16090        -1.32875        -2.11175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24345165     iterations=    16 aa      1.47659        -1.41328       -0.356476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24345165     iterations=    15 aa      1.36518         1.42539        -3.03544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18935403     iterations=     6 aa     0.778310       -0.625707        -2.70221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24345165     iterations=     7 aa     -1.00771        -1.03924         2.22226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18935403     iterations=     8 aa     0.727306       -0.828707        -3.01075    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51607187     iterations=    10 aa     -1.28862        0.769808        -1.28722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91854461     iterations=    13 aa    -0.382627        0.865456       -0.247577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18935403     iterations=    11 aa     0.575954        0.404851       -0.272392    
guidesymopt> BEST orientation guidesym value     -23.73136701     for aa     -1.201566561         1.830483982       -0.2371035210     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1437184     RMS=    0.6532630173E-02
guidesymcheck> mean and sd:         0.1253017593        0.2197350953 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      50        0.7906480545        0.7906480545       -3.0253424237
      14        0.9518765860        0.9518765860       -3.7845230350
      13        1.1656395085        1.1656395085       -3.7369184219
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57485 E=     -120.2834595726 steps=   71 RMS= 0.79277E-02                               t=     3467.8
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57486 E=     -120.7385212793 steps=   60 RMS= 0.76838E-02                               t=     3467.8
guidesymcheck> mean and sd:         0.1205265978        0.2050882683 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        0.9210144818        2.0866539903       -3.6474100732
      51        1.0911800593        1.1147165820       -3.6893981411
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57487 E=     -120.4286209245 steps=   69 RMS= 0.67105E-02                               t=     3467.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57488 E=     -121.1453664040 steps=   49 RMS= 0.67806E-02                               t=     3467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57489 E=    -120.377560145201     steps=   82 RMS= 0.65675E-02 Markov E=    -121.143718378683     t=     3468.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57490 E=    -120.564777209988     steps=   46 RMS= 0.71888E-02 Markov E=    -121.143718378683     t=     3468.0
guidesymopt> initial guidesym value for identity orientation=    -20.79981017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.38555015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96501023     iterations=    14 aa     -1.12515       -0.250997         2.26702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05585494     iterations=     7 aa     0.961994       -0.329642       -0.989275    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.38555015     iterations=    10 aa    -0.547133         2.16811       -0.605606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78998111     iterations=    13 aa      2.84793        0.909344        0.403756E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87933693     iterations=     6 aa     -3.01727       -0.138992       -0.160459    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.38555015     iterations=    10 aa     0.205362        -1.00447        -1.07053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16413322     iterations=    10 aa      2.31911       -0.189126        -1.21529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16413322     iterations=    18 aa      2.32727        -1.00966        -1.49790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70117766     iterations=    10 aa    -0.969572         1.35542        0.559794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16413322     iterations=    15 aa     -2.61038         1.17107         1.69322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97696776     iterations=    20 aa      2.31804        -1.77392         1.80363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16413322     iterations=    13 aa    -0.382732         2.16699        0.925636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70117766     iterations=    11 aa     0.357469         1.64707       -0.711304    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.38555015     iterations=    11 aa     -1.03521         1.92912       -0.334139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02480156     iterations=    25 aa      1.64762        -1.25231       -0.210472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63830665     iterations=     9 aa      1.70556        -1.39683         1.47489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96501023     iterations=    14 aa     0.830070        -2.09391       -0.188635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48111573     iterations=     7 aa      1.13603        -2.38333        -1.15214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78998111     iterations=    28 aa     -2.29399         2.27329        0.197499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48111573     iterations=    22 aa    -0.518761        0.963220        -2.22420    
guidesymopt> BEST orientation guidesym value     -23.38555015     for aa     0.2053617101        -1.004474072        -1.070527576     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5647772     RMS=    0.7188767741E-02
guidesymcheck> mean and sd:         0.1647350353        0.2286161834 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        0.9935022591        0.9935022591       -3.2575021198
      13        1.0142407504        1.0142407504       -3.7899344368
guidesymcheck> suggest replacing atom       13 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57491 E=     -120.5646964124 steps=   27 RMS= 0.67498E-02                               t=     3468.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57492 E=     -120.6500636279 steps=   90 RMS= 0.67986E-02                               t=     3468.1
guidesymcheck> mean and sd:         0.1684489319        0.2386838403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        0.9753253691        0.9818376806       -2.3787838483
      13        1.1000354623        2.1142762127       -3.6601468100
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57493 E=     -120.5654567162 steps=   30 RMS= 0.42824E-02                               t=     3468.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57494 E=     -119.7647185079 steps=   84 RMS= 0.70739E-02                               t=     3468.2
guidesymcheck> new minimum improves the energy from     -120.5647772     to     -120.6500636    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57495 E=    -120.681019523133     steps=   73 RMS= 0.73096E-02 Markov E=    -120.650063627917     t=     3468.2
guidesymopt> initial guidesym value for identity orientation=    -20.67813364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.83747097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08184117     iterations=    19 aa     -1.14113       -0.507213E-01    -1.53184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96590778     iterations=    14 aa      1.49491         1.17261        -3.25496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96590778     iterations=    19 aa    -0.500998        0.915984       -0.955863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74672632     iterations=    20 aa     -1.54995        0.470945       -0.441547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32414743     iterations=     6 aa     -1.05912        -1.32929        0.458117    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.83747097     iterations=    11 aa    -0.325045         2.25864       -0.709180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96590778     iterations=     7 aa    -0.819728        -1.21946         2.68620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08184117     iterations=    15 aa     -1.20117        0.194647        -1.89073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72422483     iterations=     8 aa    -0.730599        -1.35343         1.83738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80744564     iterations=    21 aa      2.06965       -0.412768         1.02845    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65123706     iterations=     8 aa     0.411137E-02     2.74198       -0.576201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08180351     iterations=     8 aa    -0.427284        -2.28299        0.550599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08184117     iterations=     8 aa      2.27343        -1.28349        -1.44042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96590778     iterations=    10 aa    -0.905415        0.428957        0.190202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95319634     iterations=    15 aa     -1.21160         2.23677        -1.41960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96590778     iterations=     8 aa     -1.06174       -0.983673E-01     1.16337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59317744     iterations=     9 aa      1.90100       -0.172912         1.59318    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.83747097     iterations=    10 aa     0.223262       -0.978395        -1.03591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74672632     iterations=     9 aa      1.07886        -1.33335        -1.36482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08184117     iterations=    10 aa      2.25230        -1.36647        -1.46034    
guidesymopt> BEST orientation guidesym value     -22.83747097     for aa    -0.3250445009         2.258643652       -0.7091797482     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6810195     RMS=    0.7309612733E-02
guidesymcheck> mean and sd:         0.2074810605        0.2306978482 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2140204470        0.2554060392 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.1048272667        1.7779559150       -2.9455291787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57496 E=    -119.834776133775     steps=   99 RMS= 0.69585E-02 Markov E=    -120.681019523133     t=     3468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57497 E=    -120.681258210791     steps=   54 RMS= 0.71318E-02 Markov E=    -120.681019523133     t=     3468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57498 E=    -120.681399473815     steps=   68 RMS= 0.59683E-02 Markov E=    -120.681258210791     t=     3468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57499 E=    -119.892898493760     steps=   96 RMS= 0.59162E-02 Markov E=    -120.681399473815     t=     3468.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57500 E=    -120.307312951410     steps=  114 RMS= 0.78136E-02 Markov E=    -120.681399473815     t=     3468.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57501 E=    -120.064523917962     steps=  152 RMS= 0.76133E-02 Markov E=    -120.681399473815     t=     3468.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57502 E=    -119.721444665831     steps=  117 RMS= 0.69308E-02 Markov E=    -120.681399473815     t=     3468.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57503 E=    -119.449676836787     steps=  109 RMS= 0.57834E-02 Markov E=    -120.681399473815     t=     3468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57504 E=    -120.395002839175     steps=   77 RMS= 0.76105E-02 Markov E=    -120.681399473815     t=     3468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57505 E=    -120.721404707734     steps=   87 RMS= 0.62906E-02 Markov E=    -120.681399473815     t=     3468.8
guidesymopt> initial guidesym value for identity orientation=    -20.31713691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38365724    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62993897     iterations=    12 aa     0.355509        0.942945        0.482399    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92449074     iterations=    11 aa    -0.681037       -0.908234       -0.270394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77468999     iterations=     9 aa     -1.06656        0.304304        0.771663E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76107863     iterations=     7 aa     -2.13472        -1.27797       -0.814687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63019696     iterations=     9 aa    -0.936711E-01    0.636822         1.33656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77468999     iterations=     8 aa      1.87504         1.18992         1.06547    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.44654862     iterations=     8 aa     -2.00498        -1.87458         1.43211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35461842     iterations=     9 aa     -1.49054         1.90595        -1.31029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38365724     iterations=    20 aa     0.531221         3.01934       -0.151152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63279869     iterations=    13 aa    -0.554824         1.03590       -0.948215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77468999     iterations=    12 aa     0.956359        -1.96267       -0.966319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92449074     iterations=    11 aa    -0.982670       -0.644279       -0.885557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92449074     iterations=    11 aa    -0.560500         2.07127        0.934354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62993897     iterations=     8 aa     -1.10346        0.928154         2.64164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92449074     iterations=    10 aa      2.17823        0.370797        -1.10789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39820722     iterations=    17 aa     0.838619E-01     2.01701         2.03819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37120576     iterations=     6 aa    -0.294921        -1.72221       -0.746545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26954060     iterations=     9 aa     -1.35724        -1.32199        -1.19361    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.44654862     iterations=    15 aa     0.712900       -0.647340        0.598238E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.44654862     iterations=    10 aa     0.825358       -0.509374        0.399299    
guidesymopt> BEST orientation guidesym value     -22.44654862     for aa     -2.004976092        -1.874582400         1.432112080     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7214047     RMS=    0.6290615563E-02
guidesymcheck> mean and sd:         0.2255763377        0.2807330804 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5800313433        1.5800313433       -2.8419178842
guidesymcheck> mean and sd:         0.2375609783        0.3143909918 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5086246534        1.9968812505       -3.0356793075
      14        1.5601376009        3.1401689443       -2.8419178842
guidesymcheck> suggest replacing atom       14 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57506 E=     -120.2742982554 steps=  113 RMS= 0.72127E-02                               t=     3468.9
guidesymcheck> suggest replacing atom       24 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57507 E=     -120.5040761320 steps=  106 RMS= 0.57577E-02                               t=     3468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57508 E=    -119.660351128383     steps=   81 RMS= 0.68227E-02 Markov E=    -120.721404707734     t=     3469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57509 E=    -120.100474785557     steps=  107 RMS= 0.45019E-02 Markov E=    -120.721404707734     t=     3469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57510 E=    -120.494847474075     steps=   86 RMS= 0.72907E-02 Markov E=    -120.721404707734     t=     3469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57511 E=    -119.081768795593     steps=   96 RMS= 0.79040E-02 Markov E=    -120.721404707734     t=     3469.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57512 E=    -120.578844450542     steps=   53 RMS= 0.59565E-02 Markov E=    -120.721404707734     t=     3469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57513 E=    -119.901830575070     steps=   58 RMS= 0.79992E-02 Markov E=    -120.721404707734     t=     3469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57514 E=    -120.383195857110     steps=   88 RMS= 0.79710E-02 Markov E=    -120.721404707734     t=     3469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57515 E=    -120.454893173163     steps=  104 RMS= 0.56815E-02 Markov E=    -120.721404707734     t=     3469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57516 E=    -119.923487123069     steps=   86 RMS= 0.68148E-02 Markov E=    -120.721404707734     t=     3469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57517 E=    -120.140654172801     steps=   81 RMS= 0.70810E-02 Markov E=    -120.721404707734     t=     3469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57518 E=    -120.637833897445     steps=  148 RMS= 0.75906E-02 Markov E=    -120.721404707734     t=     3469.5
guidesymopt> initial guidesym value for identity orientation=    -20.22464044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63162836    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50305811     iterations=    17 aa     -2.29034        0.225198        0.749869    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.50305811     iterations=    13 aa    -0.754780         2.10600       -0.489940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69982091     iterations=    14 aa     -1.52903        -1.82786       -0.555231E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30497544     iterations=    10 aa     0.966669         1.55393       -0.797363    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.50305811     iterations=    28 aa    -0.610918         2.16782       -0.564601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34144866     iterations=     9 aa      2.06808       -0.182750        -2.00709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71450593     iterations=     6 aa    -0.958557       -0.444229       -0.714012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69982091     iterations=     8 aa     0.554257        0.524334       -0.332868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38879481     iterations=    14 aa      2.19810        0.974852        -1.34063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37787588     iterations=    12 aa    -0.381118        0.132078         2.42866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63162836     iterations=    18 aa      2.15376         1.04158        0.961008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33365223     iterations=    11 aa     -3.03053        0.956761        0.123009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40888556     iterations=    15 aa     0.989237       -0.122685       -0.845749    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50305811     iterations=    31 aa     0.483879       -0.826960       -0.471900    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.50305811     iterations=    20 aa     -2.08535        0.798745        0.467379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71450593     iterations=    16 aa     0.605295        -1.16356         2.17527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71450593     iterations=    17 aa      2.27824       -0.427049E-01   -0.967004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63162836     iterations=    11 aa    -0.783504        -1.01988         2.48109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92384754     iterations=     6 aa      1.95936        -2.09098       -0.697832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30497544     iterations=    10 aa     0.624974E-01     1.75838       -0.490108E-01
guidesymopt> BEST orientation guidesym value     -21.50305811     for aa    -0.6109183610         2.167823613       -0.5646008184     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6378339     RMS=    0.7590629272E-02
guidesymcheck> mean and sd:         0.3331517619        0.3294204037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4076355679        1.4076355679       -3.4189244693
guidesymcheck> mean and sd:         0.3420231350        0.3254119824 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.3407690463        1.7182965469       -2.9913321130
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57519 E=    -120.077422560292     steps=   99 RMS= 0.63082E-02 Markov E=    -120.637833897445     t=     3469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57520 E=    -120.023752228149     steps=   75 RMS= 0.72376E-02 Markov E=    -120.637833897445     t=     3469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57521 E=    -120.700409465567     steps=  115 RMS= 0.65526E-02 Markov E=    -120.637833897445     t=     3469.7
guidesymopt> initial guidesym value for identity orientation=    -20.29620793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39320754    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32738322     iterations=     7 aa    -0.858258        -1.12308        -1.30477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22060402     iterations=    17 aa      1.74209        0.910296       -0.410545    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.63996077     iterations=    12 aa    -0.289706         2.28312       -0.727664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38300584     iterations=     7 aa    -0.396879        0.963032        -1.35989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72122126     iterations=    27 aa     -1.74255        0.679804         3.14211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22060402     iterations=    11 aa    -0.542733        -1.08865        0.553528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38653763     iterations=     6 aa    -0.536055         2.04093        0.424810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05101752     iterations=    14 aa     -1.63893       -0.246494         1.19776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32738322     iterations=    15 aa      2.28060        0.640102        -1.76774    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.63996077     iterations=    11 aa    -0.603790        -1.08844        -2.35551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17426900     iterations=    11 aa     0.178804         1.12850         1.86376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25275033     iterations=    18 aa      1.18421        -1.13371         2.10882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05101752     iterations=    14 aa    -0.724869         1.40033       -0.757392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72122126     iterations=    22 aa      1.19323       -0.630183E-01    -1.71277    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31086413     iterations=    33 aa     -1.40317        0.706661E-01     1.43094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38874386     iterations=    10 aa     0.282655        0.779185       -0.417107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39320754     iterations=    13 aa      2.79557         1.28587        0.289040E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37191771     iterations=    13 aa      1.19863        -1.62500       -0.464111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31504452     iterations=     7 aa      2.11752       -0.210721        -2.21593    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.63996077     iterations=    27 aa    -0.100486        -1.06484        -1.63113    
guidesymopt> BEST orientation guidesym value     -21.63996077     for aa    -0.6037896870        -1.088436578        -2.355512266     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7004095     RMS=    0.6552611270E-02
guidesymcheck> mean and sd:         0.3105699550        0.3427812426 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.4082159577        1.4082159577       -3.6768521692
      14        1.6501884365        1.6501884365       -2.7789473973
guidesymcheck> suggest replacing atom       14 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57522 E=     -119.8590295226 steps=   63 RMS= 0.73201E-02                               t=     3469.8
guidesymcheck> suggest replacing atom       63 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57523 E=     -119.7342685579 steps=   75 RMS= 0.79957E-02                               t=     3469.8
guidesymcheck> mean and sd:         0.3180946819        0.3473530214 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5040799024        1.6985563386       -2.8426693726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57524 E=    -119.914195824496     steps=   73 RMS= 0.67718E-02 Markov E=    -120.700409465567     t=     3469.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57525 E=    -119.823033186283     steps=   92 RMS= 0.75957E-02 Markov E=    -120.700409465567     t=     3469.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57526 E=    -119.865028669091     steps=  141 RMS= 0.79459E-02 Markov E=    -120.700409465567     t=     3470.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57527 E=    -119.545716181560     steps=  135 RMS= 0.79417E-02 Markov E=    -120.700409465567     t=     3470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57528 E=    -119.203601668194     steps=   94 RMS= 0.72814E-02 Markov E=    -120.700409465567     t=     3470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57529 E=    -120.132055617805     steps=   91 RMS= 0.79871E-02 Markov E=    -120.700409465567     t=     3470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57530 E=    -119.161433750316     steps=   81 RMS= 0.79152E-02 Markov E=    -120.700409465567     t=     3470.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57531 E=    -120.700436330694     steps=   97 RMS= 0.72271E-02 Markov E=    -120.700409465567     t=     3470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57532 E=    -120.538831576414     steps=  150 RMS= 0.69526E-02 Markov E=    -120.700436330694     t=     3470.4
guidesymopt> initial guidesym value for identity orientation=    -20.19878352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.92891580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18139421     iterations=     9 aa     -1.95344        -2.35990       -0.747209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74949435     iterations=     7 aa     -1.30491        0.734251        -2.34066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80593016     iterations=    15 aa    -0.700027        0.894478         2.14999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72916430     iterations=    13 aa      1.66478        -1.46822       -0.789752E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.92891580     iterations=     7 aa    -0.851788        -1.07030        -2.62839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30555713     iterations=    11 aa     -1.82856        0.574894         1.69472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47712354     iterations=     8 aa    -0.625734E-01    -1.31722        0.730424    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72916430     iterations=    12 aa    -0.107902        -2.43053       -0.993969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80593016     iterations=    19 aa      2.43354        -1.40954         1.37001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50565237     iterations=    12 aa    -0.529849        -2.04669        -2.31290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46732539     iterations=    11 aa     -1.64453        -1.75052       -0.600365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72916430     iterations=    18 aa     -1.45484        -2.32426        -1.35794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31675129     iterations=     7 aa     -2.16729         2.01218        0.242973    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80593016     iterations=    17 aa     0.822440        0.474118       -0.998608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47160764     iterations=     8 aa      1.98088        0.792273        0.896841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74949435     iterations=    11 aa    -0.493265        -1.01692        0.491744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31320276     iterations=    15 aa     -1.38956        0.132661         1.51114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72916430     iterations=    11 aa    -0.945997        0.154643        0.905567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74949435     iterations=    10 aa      1.20257         1.63084        0.115907    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26275778     iterations=    10 aa     -1.34395        -2.34252        0.483699    
guidesymopt> BEST orientation guidesym value     -21.92891580     for aa      1.100545603        0.4376837851         2.089044869     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5388316     RMS=    0.6952553723E-02
guidesymcheck> mean and sd:         0.3003802426        0.3358837955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9116321205        1.9116321205       -2.9885395375
guidesymcheck> mean and sd:         0.2744577641        0.2748615288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3708774611        3.2825095817       -2.9885395375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57533 E=    -120.345264221613     steps=   65 RMS= 0.77069E-02 Markov E=    -120.538831576414     t=     3470.4
guidesymopt> initial guidesym value for identity orientation=    -20.26459713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86557718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48492412     iterations=    13 aa    -0.307365        -2.39849         1.15072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71595193     iterations=    12 aa      1.09321         1.48874       -0.253082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71595193     iterations=    14 aa      2.21866        -1.33089        -1.96343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76134873     iterations=    13 aa     0.845374        0.408670        -1.12407    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86557718     iterations=    13 aa    -0.570889        0.715016       -0.524351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17950209     iterations=     9 aa      2.16370         1.83003        0.399679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30331261     iterations=     8 aa      1.58561        -1.27443        -2.24271    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86557718     iterations=    11 aa      2.33952        0.186835        0.729242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81281958     iterations=    18 aa     0.304453        0.734716        0.546703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38946526     iterations=    17 aa     0.249057        0.241714        -1.42737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53359707     iterations=     4 aa    -0.166675        -1.61897        0.165306    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86557718     iterations=    14 aa     0.155924         1.08833        -2.01700    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30766297     iterations=     8 aa      1.25380         1.12249         1.48139    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86557718     iterations=    19 aa    -0.321157        0.904089        -1.13955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85762216     iterations=     8 aa      1.17759         1.89983       -0.967620E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17950209     iterations=     8 aa      2.68031        0.664038        0.175112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49936014     iterations=    10 aa     -1.40148         1.80195        0.534122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38946526     iterations=    20 aa     -2.83040       -0.947952       -0.440282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71595193     iterations=     7 aa     0.520016         1.77114        0.233708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40125587     iterations=     9 aa     0.493529       -0.276752         1.10736    
guidesymopt> BEST orientation guidesym value     -20.86557718     for aa    -0.5708891310        0.7150156042       -0.5243507798     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3452642     RMS=    0.7706874589E-02
guidesymcheck> mean and sd:         0.4591674585        0.3426275606 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4571484565        0.3463255683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5312594694        1.9505471699       -3.3313816304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57534 E=    -120.337368232626     steps=  105 RMS= 0.66483E-02 Markov E=    -120.345264221613     t=     3470.5
guidesymopt> initial guidesym value for identity orientation=    -20.53183055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.17841363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89119355     iterations=    19 aa     -1.69424         2.32048        -1.73841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89119355     iterations=    15 aa     0.849370        0.715622       -0.246220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40465167     iterations=    10 aa    -0.437836        0.583436        -2.39433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67084475     iterations=     6 aa     0.776250        0.109057        -1.22710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60313036     iterations=    18 aa     -1.26198       -0.551882        0.630863    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67084475     iterations=    14 aa     -2.28371         1.68106        -1.07540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79496200     iterations=    16 aa      2.09039       -0.694085        0.211122    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.17841363     iterations=    11 aa     -1.84939        -2.18628         1.47951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79496200     iterations=    12 aa    -0.840430        0.436594        0.548197E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51933834     iterations=     9 aa     -1.00932         1.28715       -0.996966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44178501     iterations=     8 aa    -0.827506       -0.898982         1.19769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78694942     iterations=    10 aa    -0.150498        0.967889         1.35572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52671258     iterations=     7 aa      1.12130        -1.39767         1.33134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79496200     iterations=     9 aa    -0.746922        0.588088       -0.292325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52671258     iterations=    10 aa     -1.75949       -0.608768        -1.53293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32680378     iterations=    11 aa    -0.777665         1.49894        0.502770E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41365875     iterations=    11 aa     0.877957E-01   -0.751647        -2.27328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41365875     iterations=     9 aa     -1.63321        -2.30872        0.820263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51933834     iterations=    18 aa    -0.568827         1.67075        -1.49582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49477816     iterations=    14 aa     -2.21221        -2.03902        0.637370    
guidesymopt> BEST orientation guidesym value     -22.17841363     for aa     0.8203115646       -0.5088853961        0.4343579748     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3373682     RMS=    0.6648328309E-02
guidesymcheck> mean and sd:         0.2649244078        0.2818797333 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.2028071390        1.2028071390       -3.1898988825
      28        1.3214852314        1.3214852314       -3.0776410384
guidesymcheck> suggest replacing atom       28 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57535 E=     -119.1818577505 steps=   47 RMS= 0.73655E-02                               t=     3470.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57536 E=     -119.3312751899 steps=   76 RMS= 0.70665E-02                               t=     3470.6
guidesymcheck> mean and sd:         0.2719304293        0.2987446941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4212130372        2.1404733507       -2.9754983642
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57537 E=    -119.653753575109     steps=  100 RMS= 0.77867E-02 Markov E=    -120.337368232626     t=     3470.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57538 E=    -119.617022222119     steps=  136 RMS= 0.51841E-02 Markov E=    -120.337368232626     t=     3470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57539 E=    -119.496935995751     steps=  125 RMS= 0.72286E-02 Markov E=    -120.337368232626     t=     3470.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57540 E=    -119.662475325089     steps=   85 RMS= 0.54843E-02 Markov E=    -120.337368232626     t=     3470.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57541 E=    -120.149015676339     steps=  107 RMS= 0.66957E-02 Markov E=    -120.337368232626     t=     3470.9
guidesymopt> initial guidesym value for identity orientation=    -20.60017247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.44554695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98058098     iterations=     9 aa     -1.07775        0.796073        -2.26824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72891142     iterations=     9 aa      1.24166         1.07398         1.43547    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98058098     iterations=    14 aa    -0.259099         2.35560         1.15475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02549539     iterations=    32 aa    -0.396183         1.14688         1.68898    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72891142     iterations=     8 aa      1.47213        0.107377        0.424507    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64195930     iterations=    14 aa    -0.655188       -0.363495E-01    -2.12531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54698707     iterations=    12 aa      1.22951        0.982588       -0.131731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54662946     iterations=     9 aa      2.40485       -0.515460        0.908717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68076975     iterations=     9 aa     0.307229        -1.05288        0.233226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67248315     iterations=     9 aa     -3.14293        0.341005E-02    0.739563E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61971181     iterations=     9 aa    -0.791664       -0.678721         2.11134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76324061     iterations=     9 aa     0.492051        -2.14131       -0.736760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47202916     iterations=     8 aa      1.19310        -2.09252        0.651843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67418367     iterations=    10 aa    -0.164544E-01     3.02206         1.17218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98058098     iterations=    10 aa     0.212278         2.26620        0.954546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68076975     iterations=     8 aa     -1.68458       -0.155040        -2.77262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76728975     iterations=    11 aa      1.57372       -0.994014         1.57269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76324061     iterations=    15 aa    -0.235513E-02    -2.27801       -0.980589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64195930     iterations=    10 aa     0.295241       -0.542090         1.79079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02352716     iterations=    10 aa    -0.116948       -0.793261        0.694630    
guidesymopt> BEST orientation guidesym value     -22.44554695     for aa     0.5398996242       -0.8104118762       -0.3782990232     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1490157     RMS=    0.6695651389E-02
guidesymcheck> mean and sd:         0.2556685141        0.3209593634 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.2967701353        1.2967701353       -3.3416797193
      28        1.7236028926        1.7236028926       -3.3629435109
guidesymcheck> suggest replacing atom       28 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57542 E=     -119.1243621594 steps=   48 RMS= 0.77761E-02                               t=     3471.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57543 E=     -120.2502093857 steps=   92 RMS= 0.77141E-02                               t=     3471.1
guidesymcheck> mean and sd:         0.2391058763        0.2747460388 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.2102632313        2.0447516596       -3.3618843097
      21        1.3449628118        2.1458634213       -3.0671214726
guidesymcheck> suggest replacing atom       21 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57544 E=     -119.1094637179 steps=   56 RMS= 0.78423E-02                               t=     3471.1
guidesymcheck> suggest replacing atom       24 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57545 E=     -120.5359630378 steps=  101 RMS= 0.46365E-02                               t=     3471.1
guidesymcheck> new minimum improves the energy from     -120.1490157     to     -120.5359630    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57546 E=    -120.394820073784     steps=  134 RMS= 0.54988E-02 Markov E=    -120.535963037798     t=     3471.2
guidesymopt> initial guidesym value for identity orientation=    -20.03807178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34584324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45523235     iterations=     8 aa    -0.388180         2.40459         1.16780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39931004     iterations=    13 aa     0.715031        0.596187        0.389902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05819058     iterations=    18 aa    -0.191216E-01   -0.200693E-01   -0.479302    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40712422     iterations=    18 aa      2.32829        0.750333         1.29554    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.34879293     iterations=    10 aa    -0.693504E-02    -1.06084        -1.42774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32274857     iterations=    13 aa     0.523136        -1.61260       -0.171773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11339646     iterations=    14 aa    -0.774553        -2.62177        0.322664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51309298     iterations=    14 aa     -1.50099         2.17864        0.992258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25170669     iterations=    11 aa     -1.63951        0.397610       -0.142178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32274857     iterations=    10 aa     0.520713        -1.61347       -0.174044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40712422     iterations=     7 aa     -1.23560       -0.704865         2.45172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03022924     iterations=    11 aa     -1.50234         2.21200       -0.539838    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34879293     iterations=    15 aa      2.53554         1.56498        -1.51961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38548089     iterations=     7 aa      1.17561        0.343154        -1.25923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08587642     iterations=    12 aa      1.90722        0.480368E-02     2.07402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51309298     iterations=     8 aa     0.390249         2.35846        0.362997    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34584324     iterations=    14 aa     0.131689         1.19331         1.37348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40712422     iterations=    10 aa      1.02101         1.05935        -2.56094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45523235     iterations=     7 aa    -0.699242       -0.706021        0.279496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51309298     iterations=     6 aa     -1.33586         2.24543        0.948161    
guidesymopt> BEST orientation guidesym value     -21.34879293     for aa    -0.6935041826E-02    -1.060842748        -1.427736663     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5359630     RMS=    0.5498837353E-02
guidesymcheck> mean and sd:         0.3451013079        0.3453116403 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.5850071116        1.5850071116       -3.4422359885
      26        1.7681503177        1.7681503177       -3.6330150467
guidesymcheck> suggest replacing atom       26 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57547 E=     -120.4549285146 steps=  117 RMS= 0.78225E-02                               t=     3471.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57548 E=     -120.8051630560 steps=  105 RMS= 0.62634E-02                               t=     3471.4
guidesymcheck> mean and sd:         0.3275872630        0.2853970357 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.5359630     to     -120.8051631    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57549 E=    -118.633201365179     steps=  136 RMS= 0.66307E-02 Markov E=    -120.805163055978     t=     3471.4
guidesymopt> initial guidesym value for identity orientation=    -20.05492666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.22290980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60148560     iterations=    11 aa    -0.517022         2.40035         1.17577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30478123     iterations=    11 aa     0.959778        -1.64624        -1.70754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20546396     iterations=    12 aa    -0.202407       -0.207513        0.521596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20546396     iterations=    13 aa    -0.255563       -0.130105       -0.127812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44975022     iterations=    16 aa    -0.581157         1.09286         2.42858    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60148560     iterations=    12 aa     -1.09061         2.35227         1.34574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15313507     iterations=     8 aa      2.04650         1.16380        -1.37653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30478123     iterations=    14 aa     -1.24675        -1.05142        0.930800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18449082     iterations=     8 aa     0.190469       -0.316737        -1.14504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44975022     iterations=    19 aa    -0.191122         1.07457         1.88162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30478123     iterations=     9 aa      1.56459       -0.407626       -0.559924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49017943     iterations=     7 aa    -0.428972         1.26019         1.92844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23885993     iterations=    16 aa     0.508374       -0.265687        -2.38533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62124591     iterations=     7 aa     0.278645       -0.846673         1.65554    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.22290980     iterations=    15 aa      2.62609         1.51000        -1.51055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19779156     iterations=    10 aa     0.397883       -0.412134         2.23867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62124591     iterations=     8 aa     0.242406E-01   -0.830764         1.11522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20546396     iterations=    19 aa      2.88949       -0.627701E-01   -0.220423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27982046     iterations=     9 aa    -0.887702E-01    -1.20341        0.500324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60148560     iterations=    13 aa    -0.585012       -0.800940        0.495866    
guidesymopt> BEST orientation guidesym value     -22.22290980     for aa      2.626092765         1.510003121        -1.510550168     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8051631     RMS=    0.6630709388E-02
guidesymcheck> mean and sd:         0.2375711779        0.2527896856 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2311288809        0.2367526856 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57550 E=    -120.027765435991     steps=   65 RMS= 0.72638E-02 Markov E=    -120.805163055978     t=     3471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57551 E=    -119.819344643401     steps=   69 RMS= 0.71105E-02 Markov E=    -120.805163055978     t=     3471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57552 E=    -120.805154711672     steps=   81 RMS= 0.52120E-02 Markov E=    -120.805163055978     t=     3471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57553 E=    -119.391081312962     steps=   76 RMS= 0.78652E-02 Markov E=    -120.805154711672     t=     3471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57554 E=    -120.767959940487     steps=  100 RMS= 0.77405E-02 Markov E=    -120.805154711672     t=     3471.7
guidesymopt> initial guidesym value for identity orientation=    -20.00272977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50764198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24610935     iterations=    11 aa     -1.57263        0.466835         1.32312    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58963700     iterations=     9 aa    -0.287838       -0.812185        0.655991    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.90899517     iterations=    11 aa     0.315344         2.35097       -0.988000    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.90899517     iterations=    15 aa     0.168801         2.33987       -0.929502    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.90899517     iterations=    10 aa    -0.773216E-01    -1.08250        -1.56280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45450737     iterations=    16 aa     0.366852         1.01556        -1.81134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24610935     iterations=    15 aa      1.89810       -0.184190         1.49934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58963700     iterations=    15 aa      1.23469         1.94024        0.127112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38170705     iterations=     9 aa     -1.63436        0.851009         1.68098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19635783     iterations=    12 aa     0.751045         1.41296        0.469976    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.90899517     iterations=    15 aa     0.918648         2.32078        -1.20071    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.90899517     iterations=     9 aa     0.305678         2.35046       -0.984225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38170705     iterations=    13 aa    -0.970619         1.32817         1.01354    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.90899517     iterations=    11 aa     -1.09434        -1.01264        -2.84127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61151348     iterations=     8 aa      1.10501       -0.468950         3.02743    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95065473     iterations=     8 aa    -0.845048        0.297860       -0.942127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03525770     iterations=    12 aa    -0.115756        -2.05609       -0.332850    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38170705     iterations=    12 aa     0.149852         1.54600       -0.124039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85207286     iterations=    11 aa     -1.40492        0.241197       -0.891785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21233968     iterations=    11 aa     -1.78647        0.586999        0.722291E-01
guidesymopt> BEST orientation guidesym value     -21.90899517     for aa     0.3153437160         2.350971415       -0.9879996212     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7679599     RMS=    0.7740482086E-02
guidesymcheck> mean and sd:         0.2709495421        0.2523692065 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2689413907        0.2453374917 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57555 E=    -120.670620006669     steps=  120 RMS= 0.53392E-02 Markov E=    -120.767959940487     t=     3471.8
guidesymopt> initial guidesym value for identity orientation=    -19.77654974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38524682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40922837     iterations=    20 aa     -2.19423        0.199342       -0.999832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38524682     iterations=    10 aa    -0.305356        -2.48146       -0.827478    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40922837     iterations=    19 aa     0.207860         1.15883         1.16437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76979793     iterations=    12 aa     -2.17111        0.177140        -1.55649    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.90037295     iterations=    14 aa      1.56334         2.15540        -1.38326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03341362     iterations=     9 aa     -1.82737        0.113655       -0.619861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30098511     iterations=    26 aa      1.71609         1.55443       -0.112858E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.90037295     iterations=    19 aa      1.08758        0.774653         2.50299    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.90037295     iterations=    10 aa      1.10250        0.670769         2.38236    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30098511     iterations=    24 aa    -0.902638       -0.595711E-02    -1.38942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38524682     iterations=    19 aa    -0.926603       -0.103242         1.73293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38524682     iterations=    11 aa      1.05861        -2.09652       -0.288532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30098511     iterations=    12 aa    -0.935420         2.45901         1.06935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71485439     iterations=    12 aa     -2.94926       -0.683594       -0.882842    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40922837     iterations=    14 aa      1.23289       -0.187088        -1.57695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40922837     iterations=    23 aa     -1.72910        -1.09443       -0.219693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16868126     iterations=    23 aa      1.33865         1.18465        -1.27655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08501232     iterations=    13 aa    -0.811851E-01    -2.06132        -2.08841    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.90037295     iterations=    11 aa     0.666098         2.34991        -1.12447    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.90037295     iterations=    14 aa     0.548311E-01     2.32689       -0.890027    
guidesymopt> BEST orientation guidesym value     -21.90037295     for aa      1.087584801        0.7746531119         2.502986037     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6706200     RMS=    0.5339179902E-02
guidesymcheck> mean and sd:         0.2460300477        0.2317891036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2491564644        0.2429812599 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.0507679761        1.7455934756       -2.6447617916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57556 E=    -118.252828355824     steps=  149 RMS= 0.64382E-02 Markov E=    -120.670620006669     t=     3471.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57557 E=    -120.670810325095     steps=   68 RMS= 0.61552E-02 Markov E=    -120.670620006669     t=     3472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57558 E=    -120.501998429753     steps=   90 RMS= 0.77327E-02 Markov E=    -120.670810325095     t=     3472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57559 E=    -119.326700599236     steps=   74 RMS= 0.77366E-02 Markov E=    -120.670810325095     t=     3472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57560 E=    -119.535759361952     steps=   52 RMS= 0.69633E-02 Markov E=    -120.670810325095     t=     3472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57561 E=    -120.673837586415     steps=  118 RMS= 0.69597E-02 Markov E=    -120.670810325095     t=     3472.2
guidesymopt> initial guidesym value for identity orientation=    -19.78285535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43005837    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32805287     iterations=    22 aa    -0.981814        0.456333        -2.43405    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18700460     iterations=     8 aa    -0.691130         1.51051        0.663369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90508287     iterations=    13 aa    -0.972756       -0.907290       -0.845898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09710187     iterations=    13 aa     0.231677        0.896992        -1.22781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96400759     iterations=     8 aa    -0.713455        -2.12282         1.29737    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.86093793     iterations=    19 aa     0.980149         1.20905         2.93489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41323686     iterations=    16 aa    -0.938899       -0.552337         2.50943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32805287     iterations=    20 aa    -0.954770        0.148430        -1.92673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26122468     iterations=    13 aa     0.981923         1.10344        -2.72027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97323606     iterations=     8 aa      3.11353       -0.458329        0.324518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43005837     iterations=     5 aa     -1.92412       -0.761189       -0.448783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06927624     iterations=     8 aa      1.40815       -0.659702       -0.395412    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.86093793     iterations=    17 aa     -2.12850        -1.61067         1.39446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82516215     iterations=    19 aa      2.10288        0.682426         2.02297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32805287     iterations=    10 aa      2.41352        0.376605       -0.692709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94287462     iterations=    14 aa    -0.401556       -0.264312        0.667150    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.86093793     iterations=    11 aa     -1.94379         1.01209        0.345223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21172275     iterations=    10 aa      1.80470        -1.95627         1.18234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90508287     iterations=    10 aa      1.36488         1.33623       -0.646795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32805287     iterations=    24 aa    -0.671294       -0.472351       -0.494923    
guidesymopt> BEST orientation guidesym value     -21.86093793     for aa     -1.943793196         1.012093372        0.3452227400     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6738376     RMS=    0.6959746333E-02
guidesymcheck> mean and sd:         0.2516101381        0.2383127433 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.0408740743        1.0408740743       -2.6425879444
guidesymcheck> mean and sd:         0.2502703214        0.2298180003 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57562 E=    -120.068068059742     steps=  125 RMS= 0.74226E-02 Markov E=    -120.673837586415     t=     3472.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57563 E=    -118.967278964209     steps=   90 RMS= 0.78703E-02 Markov E=    -120.673837586415     t=     3472.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57564 E=    -119.630488444495     steps=  133 RMS= 0.42734E-02 Markov E=    -120.673837586415     t=     3472.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57565 E=    -120.671571053440     steps=   70 RMS= 0.62738E-02 Markov E=    -120.673837586415     t=     3472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57566 E=    -120.670174121449     steps=   61 RMS= 0.70873E-02 Markov E=    -120.671571053440     t=     3472.5
guidesymopt> initial guidesym value for identity orientation=    -19.78158160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39918649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39918649     iterations=     8 aa      2.06148         2.05733         1.23803    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.90067245     iterations=    10 aa     -1.42323         1.64454       -0.896719E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10036981     iterations=    17 aa     0.821711        -1.51591        -1.37836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78351182     iterations=     7 aa      1.08047        0.624715E-01    -2.74325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31064553     iterations=    10 aa    -0.642686E-01   -0.895160         1.36358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14997680     iterations=    14 aa    -0.858974        -1.05780         2.62252    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.90067245     iterations=    16 aa     0.950041       -0.314275        0.843994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04623858     iterations=     6 aa    -0.614108         1.82628         2.38640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31064553     iterations=     9 aa    -0.313850E-01   -0.905078         1.43234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89065634     iterations=    11 aa    -0.262030         1.89068        0.635181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31064553     iterations=    16 aa    -0.414901       -0.723931        0.523173    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.90067245     iterations=    11 aa      1.11199        0.571860         2.25985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04623858     iterations=    10 aa    -0.100946         1.71512         2.02659    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.90067245     iterations=    19 aa     -2.33808       -0.195372        0.936690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.90067245     iterations=    12 aa    -0.867778         2.02991       -0.439030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10036981     iterations=    20 aa    -0.898054        -1.79915         1.88061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70127571     iterations=    13 aa      1.52649        -1.59888        -1.50039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87852632     iterations=     7 aa      1.79837       -0.461155        -1.54027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40962074     iterations=    17 aa      1.97453        -1.89480         1.68008    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.90067245     iterations=    10 aa     -2.33673       -0.180977        0.930807    
guidesymopt> BEST orientation guidesym value     -21.90067245     for aa     0.9500410085       -0.3142747806        0.8439940549     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6701741     RMS=    0.7087274763E-02
guidesymcheck> mean and sd:         0.2453598016        0.2312344880 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2490739687        0.2437290219 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.0609990686        1.7720870226       -2.6437114434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57567 E=    -120.810524731530     steps=  143 RMS= 0.62700E-02 Markov E=    -120.670174121449     t=     3472.6
guidesymopt> initial guidesym value for identity orientation=    -19.53837697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23304631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.87456459     iterations=    13 aa     0.814984         2.33615        -1.18402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08643652     iterations=     6 aa     0.631840E-01     1.08843         1.10168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90673702     iterations=    13 aa      1.34158       -0.827983       -0.613339    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.87456459     iterations=    13 aa     0.405110       -0.907776       -0.693832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.87456459     iterations=    10 aa      1.11178        0.597889         2.27966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60395271     iterations=    13 aa      1.15582        -2.12663        0.483448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02387633     iterations=    15 aa     -1.09140       -0.155754        0.799408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74104977     iterations=     8 aa     -1.20544        -2.09462        0.482419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60395271     iterations=    12 aa     -1.07543        -2.15472       -0.428934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02387633     iterations=    10 aa     -1.04941       -0.517846         1.36195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90673702     iterations=     9 aa     0.678261        -1.64955        -1.55738    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.87456459     iterations=     7 aa      1.25722         2.25357        -1.31601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08643652     iterations=    17 aa     0.551013        0.871223        0.185935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77200840     iterations=     8 aa     -2.18349        0.135940       -0.457808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95402438     iterations=    11 aa     0.763645         2.26029        0.232557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77200840     iterations=    15 aa     -1.96968       -0.869476        0.926496E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.87456459     iterations=    15 aa     -2.23747        0.322328        0.703934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66305340     iterations=    10 aa      2.96629        -1.07151        0.380689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95402438     iterations=    13 aa      2.37416        0.716870       -0.652078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95402438     iterations=     9 aa    -0.563086       -0.533363       -0.461944    
guidesymopt> BEST orientation guidesym value     -21.87456459     for aa      1.111777538        0.5978888277         2.279658550     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8105247     RMS=    0.6269981124E-02
guidesymcheck> mean and sd:         0.2795800340        0.3431770736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.8903119697        1.8903119697       -2.6635461622
guidesymcheck> mean and sd:         0.2775997246        0.3105824339 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4327448350        3.3230568047       -2.6635461622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57568 E=    -120.506162504158     steps=   87 RMS= 0.70391E-02 Markov E=    -120.810524731530     t=     3472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57569 E=    -120.653230301250     steps=   72 RMS= 0.47717E-02 Markov E=    -120.810524731530     t=     3472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57570 E=    -120.955708599847     steps=   87 RMS= 0.74243E-02 Markov E=    -120.810524731530     t=     3472.8
guidesymopt> initial guidesym value for identity orientation=    -19.46604868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.86072496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18555350     iterations=    24 aa    -0.107332         2.34341        0.577078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18555350     iterations=    13 aa     0.654043       -0.861874         2.15174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20320170     iterations=     9 aa    -0.343004         1.01666       -0.837996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10796448     iterations=    10 aa      1.93087        -1.76360         1.49474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20320170     iterations=    12 aa     0.799628         1.17109        -2.44066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98760047     iterations=    10 aa     -2.69300        0.274972        0.351984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11854853     iterations=    17 aa     -2.19095        0.474174        -1.12197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18555350     iterations=    10 aa    -0.535010E-02     2.33538        0.534264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05719532     iterations=     9 aa    -0.135033         1.67565        0.152643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18894399     iterations=    21 aa     0.420467        0.853077        -2.22502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20320170     iterations=    22 aa      1.79520         2.15843         1.59726    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10796448     iterations=    15 aa     0.985284        0.466848       -0.936626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58152899     iterations=    11 aa     -1.23833         3.03545        0.182283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87903243     iterations=    13 aa      1.76284        0.711715       -0.989003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10796448     iterations=    10 aa    -0.951051         1.03535         2.38133    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.86072496     iterations=    12 aa     -2.29522        0.576603E-01    0.840035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20320170     iterations=     8 aa    -0.779239        0.686583        0.110300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18894399     iterations=    11 aa    -0.120868        0.784574        -1.08416    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.86072496     iterations=    16 aa    -0.829657        -1.09574        -2.55812    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.86072496     iterations=    15 aa     0.424105       -0.902545       -0.640061    
guidesymopt> BEST orientation guidesym value     -21.86072496     for aa      1.089607524        0.4901454547E-01     1.508623704     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9557086     RMS=    0.7424279711E-02
guidesymcheck> mean and sd:         0.2957426682        0.3474421936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7826601143        1.7826601143       -2.5047948784
guidesymcheck> mean and sd:         0.2898483936        0.3237169852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.3951845054        3.1778446198       -2.5047948784
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57571 E=    -120.119747257110     steps=  101 RMS= 0.59868E-02 Markov E=    -120.955708599847     t=     3472.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57572 E=    -121.307746416818     steps=   65 RMS= 0.62589E-02 Markov E=    -120.955708599847     t=     3472.9
guidesymopt> initial guidesym value for identity orientation=    -19.49019604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.91081206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78660634     iterations=     8 aa     -1.97146       -0.173411       -0.761092E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73602499     iterations=    13 aa     0.247630        0.736199E-01   -0.674670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83927486     iterations=    14 aa    -0.628783       -0.794307        0.435746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02006372     iterations=     7 aa      1.21355       -0.149523        -1.45842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75003691     iterations=    19 aa      1.44624         2.56866        0.303321    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11034211     iterations=    11 aa    -0.670198        0.390708        0.512237E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83927486     iterations=    10 aa    -0.769927       -0.644919        0.630582E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04290988     iterations=    17 aa      1.74288        -1.12360       -0.337593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.50884960     iterations=     8 aa    -0.136020        0.536058        0.407337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50884960     iterations=    11 aa     0.561226        0.351192        -2.04021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90163961     iterations=    13 aa    -0.170843         2.15109        -1.42933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09153837     iterations=    20 aa    -0.939866E-01    -2.27623       -0.685251    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.91081206     iterations=    15 aa     -1.12512        -2.97976         1.52642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62290581     iterations=    18 aa    -0.985323         2.14838        -1.91384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11034211     iterations=     8 aa    -0.242030        0.809451        -1.37212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99101230     iterations=    11 aa     -1.47886         1.22615         1.18809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86132047     iterations=    19 aa     -1.36818         2.41078         1.22095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80574912     iterations=    15 aa    -0.170594        -1.39381        0.650950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99101230     iterations=     9 aa    -0.199320         1.74435        0.108110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92993567     iterations=    14 aa     0.650224         1.12458       -0.565652    
guidesymopt> BEST orientation guidesym value     -21.91081206     for aa      1.094441726        0.1072173558         1.618512795     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3077464     RMS=    0.6258851564E-02
guidesymcheck> mean and sd:         0.2717197361        0.3005823641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3321527720        1.3321527720       -2.4018575831
guidesymcheck> mean and sd:         0.2645918682        0.2891557325 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.3215118649        2.6536646368       -2.4018575831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57573 E=    -119.113425066477     steps=   64 RMS= 0.79455E-02 Markov E=    -121.307746416818     t=     3473.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57574 E=    -120.624674321660     steps=   92 RMS= 0.79057E-02 Markov E=    -121.307746416818     t=     3473.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57575 E=    -121.307646996156     steps=   73 RMS= 0.63779E-02 Markov E=    -121.307746416818     t=     3473.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57576 E=    -121.152857783443     steps=   54 RMS= 0.79762E-02 Markov E=    -121.307646996156     t=     3473.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57577 E=    -121.340537832662     steps=  135 RMS= 0.76230E-02 Markov E=    -121.307646996156     t=     3473.2
guidesymopt> initial guidesym value for identity orientation=    -19.62593866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20671311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81510408     iterations=     9 aa    -0.240079        0.230154        -1.82117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89402148     iterations=    10 aa      1.78596       -0.202032        -2.40825    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21447735     iterations=    21 aa     0.259127        0.873921        -1.90099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61064931     iterations=     7 aa     0.248426        -1.83643         1.27550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63413018     iterations=    10 aa     0.896275E-01   -0.380202E-02   -0.719548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99048713     iterations=    14 aa    -0.806476        0.592914        -2.26659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94399626     iterations=     6 aa     -1.05506         1.16399         1.32175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95910230     iterations=    14 aa     -1.35620        -1.13895        -1.81561    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.32652204     iterations=     8 aa     0.621352E-01     1.11460         1.14589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61064931     iterations=     9 aa      1.27612        0.758540       -0.485243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21447735     iterations=    22 aa    -0.780280        0.225434         1.07911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64785408     iterations=     9 aa      2.04739       -0.243397E-01    -1.47716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79147633     iterations=    10 aa      1.20468        -2.77724        0.467054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18520987     iterations=    11 aa      1.94338         1.62466         1.68998    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75123571     iterations=     8 aa    -0.656085       -0.233051        -1.40982    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81510408     iterations=    12 aa    -0.671079E-01    0.447220        -3.11788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99048713     iterations=    11 aa      2.41294       -0.732098       -0.797215    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.32652204     iterations=    12 aa     0.941955        0.512308       -0.690722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20671311     iterations=    20 aa     -1.93462        -1.52977        -1.46762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94399626     iterations=    10 aa      1.40999        -1.28952         1.30624    
guidesymopt> BEST orientation guidesym value     -20.32652204     for aa     0.9419553257        0.5123078886       -0.6907220519     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3405378     RMS=    0.7623027752E-02
guidesymcheck> mean and sd:         0.4828533507        0.3604439188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7262098989        1.7262098989       -3.4816595851
guidesymcheck> mean and sd:         0.4713884216        0.3513233871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6933752422        2.7246176690       -3.8640061971
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57578 E=    -121.224359194529     steps=   70 RMS= 0.79390E-02 Markov E=    -121.340537832662     t=     3473.3
guidesymopt> initial guidesym value for identity orientation=    -19.80906162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30669803    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45554282     iterations=    11 aa     0.559008         2.27602        0.762543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82940218     iterations=     8 aa     -2.81643        0.705907       -0.734275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06113767     iterations=    16 aa     -1.48615        0.247479       -0.225380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92519645     iterations=    14 aa     -2.08058       -0.293955       -0.290010    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01409256     iterations=    11 aa     0.341308         2.39456       -0.919667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45554282     iterations=    12 aa    -0.574379       -0.729488        0.547438    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01409256     iterations=    11 aa      1.50088         2.20330        -1.26720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95248722     iterations=     7 aa    -0.520779         1.04201       -0.995592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07247023     iterations=     6 aa     -2.03332       -0.496482        -1.72752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76595193     iterations=    12 aa      1.51977         1.75887       -0.664189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07064880     iterations=    12 aa      1.90123       -0.120292         2.41401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76595193     iterations=     7 aa      1.26604       -0.255590         2.63699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30753730     iterations=    11 aa    -0.240154         1.06931       -0.654686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07247023     iterations=    11 aa    -0.338930         1.41595        0.531902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51329664     iterations=    14 aa      1.28950       -0.852922        -2.59802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06113767     iterations=    11 aa      1.63543       -0.116459       -0.707915E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01409256     iterations=    13 aa     -1.42669         1.72206       -0.682496E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51329664     iterations=    11 aa     -1.69141        -1.22670       -0.354845    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01409256     iterations=     9 aa     -1.68870         1.46811        0.109387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36514821     iterations=    17 aa    -0.221682        0.747993       -0.854711    
guidesymopt> BEST orientation guidesym value     -21.01409256     for aa      1.500885000         2.203299190        -1.267202243     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2243592     RMS=    0.7938979837E-02
guidesymcheck> mean and sd:         0.3755343063        0.3550682179 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.1780234874        2.1780234874       -3.3435318985
guidesymcheck> mean and sd:         0.3813257510        0.3416800832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6557296841        3.8337531715       -3.3435318985
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57579 E=    -120.485290782017     steps=  124 RMS= 0.77933E-02 Markov E=    -121.224359194529     t=     3473.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57580 E=    -119.547973082309     steps=   93 RMS= 0.78898E-02 Markov E=    -121.224359194529     t=     3473.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57581 E=    -119.606266322287     steps=  140 RMS= 0.75770E-02 Markov E=    -121.224359194529     t=     3473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57582 E=    -120.800419527227     steps=   81 RMS= 0.76311E-02 Markov E=    -121.224359194529     t=     3473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57583 E=    -121.098855558718     steps=   70 RMS= 0.62525E-02 Markov E=    -121.224359194529     t=     3473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57584 E=    -120.509647455465     steps=   90 RMS= 0.63388E-02 Markov E=    -121.224359194529     t=     3473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57585 E=    -120.851682343558     steps=   77 RMS= 0.70950E-02 Markov E=    -121.224359194529     t=     3473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57586 E=    -120.321587219055     steps=  115 RMS= 0.72397E-02 Markov E=    -121.224359194529     t=     3473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57587 E=    -120.527307210610     steps=   63 RMS= 0.60517E-02 Markov E=    -121.224359194529     t=     3473.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57588 E=    -121.181041328539     steps=   79 RMS= 0.72028E-02 Markov E=    -121.224359194529     t=     3473.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.89295877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37214492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11485485     iterations=     9 aa      2.87523        0.835635E-01    0.347499    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52210115     iterations=    10 aa     0.217017        0.861607        -1.84782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95442818     iterations=     8 aa     -1.50957        -1.00565       -0.870457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88550148     iterations=    24 aa     -2.79015         1.07237       -0.752275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37214492     iterations=     8 aa    -0.862021        -2.14465        -1.07000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15076662     iterations=    11 aa     -1.31711       -0.903190        0.929980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15076662     iterations=     9 aa     -1.49951        0.315178       -0.351792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15076662     iterations=     7 aa      1.12394        -1.42546        -1.37159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19991579     iterations=    10 aa      1.12880         1.03504        -1.19219    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52210115     iterations=     9 aa    -0.735387        -2.49799       -0.883549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38042001     iterations=    11 aa    -0.684337E-01    -1.02163         1.57254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38345949     iterations=    10 aa    -0.579020E-01    -2.20040        0.720034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19991579     iterations=     9 aa     0.336543         1.38173       -0.233700    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17472145     iterations=     8 aa      1.08659        0.320733         1.99019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38042001     iterations=    15 aa      2.26216        0.337226       -0.541126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37214492     iterations=    24 aa     -1.25561       -0.107101         1.95755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19991579     iterations=    17 aa     0.663617         1.28637       -0.623978    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31395074     iterations=    13 aa      1.48842        -1.58156       -0.634701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83999918     iterations=    12 aa      1.58787        0.983158       -0.750607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15076662     iterations=    12 aa     -1.01407         1.40351        -1.48773    
guidesymopt> BEST orientation guidesym value     -21.17472145     for aa      1.086593270        0.3207333152         1.990187983     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1810413     RMS=    0.7202751186E-02
guidesymcheck> mean and sd:         0.3619917568        0.3638807794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9163005722        1.9163005722       -3.3895256533
guidesymcheck> mean and sd:         0.3320614333        0.3251318612 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9805484360        3.8968490083       -3.3895256533
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57589 E=    -120.650735267789     steps=  239 RMS= 0.62744E-02 Markov E=    -121.181041328539     t=     3474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57590 E=    -118.385748529032     steps=   79 RMS= 0.62258E-02 Markov E=    -121.181041328539     t=     3474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57591 E=    -120.403065814020     steps=  107 RMS= 0.75418E-02 Markov E=    -121.181041328539     t=     3474.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57592 E=    -121.232479998057     steps=   87 RMS= 0.79238E-02 Markov E=    -121.181041328539     t=     3474.1
guidesymopt> initial guidesym value for identity orientation=    -19.83779707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21832819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43739084     iterations=     6 aa    -0.473132        -1.10589        -2.15201    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43739084     iterations=    18 aa     0.365583         2.36128       -0.998365    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43739084     iterations=    23 aa     0.601551       -0.745918       -0.193585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96017579     iterations=    13 aa     -2.08585        0.750882         1.81314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37580517     iterations=    13 aa    -0.861069         1.07390        -2.82264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37580517     iterations=     7 aa     0.739960         2.18501        0.606211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49620664     iterations=    11 aa    -0.104442        0.808325        -1.14648    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89097591     iterations=     9 aa    -0.138357        -1.20516        0.471078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89887505     iterations=     9 aa    -0.536081         3.08186       -0.140499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04608877     iterations=    16 aa      2.80981       -0.412051        0.271526    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.43739084     iterations=    19 aa      1.04945       -0.231474E-01     1.40237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86887754     iterations=    12 aa     0.178557        0.221166        0.752759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79983760     iterations=    15 aa      1.06251        -1.28761        0.516608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37580517     iterations=    11 aa      2.32065        0.107972       -0.666239    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43739084     iterations=     8 aa     -2.31325        -1.02130         1.22332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90242382     iterations=    12 aa      2.59451       -0.731696        0.795780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31687219     iterations=    22 aa     0.699701        -2.23976         1.02364    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89887505     iterations=    14 aa      2.86067         1.48577       -0.595645E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04608877     iterations=     8 aa    -0.574935E-01    0.370140        -1.36826    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.43739084     iterations=     9 aa     0.793822E-01    -1.03227        -1.29688    
guidesymopt> BEST orientation guidesym value     -21.43739084     for aa     -2.313250531        -1.021303190         1.223318144     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2324800     RMS=    0.7923830025E-02
guidesymcheck> mean and sd:         0.3072567262        0.3013239876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6671613743        1.6671613743       -3.3822004419
guidesymcheck> mean and sd:         0.3335343489        0.3580026958 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0220837837        3.6892451580       -3.3822004419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57593 E=    -121.233527435996     steps=   71 RMS= 0.68589E-02 Markov E=    -121.232479998057     t=     3474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57594 E=    -119.367612262521     steps=  128 RMS= 0.76894E-02 Markov E=    -121.233527435996     t=     3474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57595 E=    -119.239328442285     steps=  157 RMS= 0.54815E-02 Markov E=    -121.233527435996     t=     3474.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57596 E=    -119.667958222055     steps=   96 RMS= 0.78202E-02 Markov E=    -121.233527435996     t=     3474.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57597 E=    -119.743588516325     steps=  125 RMS= 0.70743E-02 Markov E=    -121.233527435996     t=     3474.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57598 E=    -119.868992976369     steps=  123 RMS= 0.71740E-02 Markov E=    -121.233527435996     t=     3474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57599 E=    -120.625461717886     steps=  122 RMS= 0.66317E-02 Markov E=    -121.233527435996     t=     3474.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57600 E=    -120.822011919395     steps=  241 RMS= 0.66153E-02 Markov E=    -121.233527435996     t=     3474.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57601 E=    -120.768662841649     steps=   69 RMS= 0.71162E-02 Markov E=    -121.233527435996     t=     3474.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57602 E=    -119.416648952337     steps=  188 RMS= 0.68612E-02 Markov E=    -121.233527435996     t=     3474.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57603 E=    -121.264345494237     steps=  112 RMS= 0.61185E-02 Markov E=    -121.233527435996     t=     3475.0
guidesymopt> initial guidesym value for identity orientation=    -19.90655147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43481069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33693073     iterations=    16 aa     -2.29203         2.63867        0.888720E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43481069     iterations=    12 aa     0.806152       -0.984260         2.81013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72807166     iterations=    12 aa    -0.810477E-02    0.963028         2.57577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19221491     iterations=     7 aa    -0.599917         1.89585        -1.98382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83800863     iterations=    16 aa     -2.12187       -0.878398        -2.07517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34116754     iterations=    12 aa    -0.949916         1.23448         1.19948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40810873     iterations=    13 aa     -1.71398        -1.08623       -0.117978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33693073     iterations=    12 aa      1.82920         2.53104        0.563225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19221491     iterations=    14 aa    -0.201676        -2.41124        -2.33076    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43481069     iterations=    17 aa    -0.921287       -0.813081E-02    -1.32501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82384149     iterations=    22 aa     -1.85345        0.528315         1.45570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08216437     iterations=     9 aa     0.955733        -1.56123        -1.32269    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94764369     iterations=    10 aa      2.08769        0.554618E-01    -1.43363    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38047549     iterations=     8 aa      1.15593        -2.15666         1.17406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14121746     iterations=     9 aa     0.715628        0.298029       -0.526502    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43481069     iterations=    16 aa     -1.38924         2.35280         1.21555    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60172558     iterations=    16 aa     0.325762        -2.43004       -0.569143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40810873     iterations=    17 aa     -1.67808        -1.13891       -0.783280E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43481069     iterations=    14 aa      2.22926        0.679848       -0.431441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50199512     iterations=    10 aa    -0.846259        0.494976        0.808248    
guidesymopt> BEST orientation guidesym value     -20.60172558     for aa     0.3257616807        -2.430041459       -0.5691429519     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2643455     RMS=    0.6118504322E-02
guidesymcheck> mean and sd:         0.4842848231        0.3688099082 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4691315177        0.3685592862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7311458400        2.0870584173       -3.8552283677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57604 E=    -119.449541802980     steps=  121 RMS= 0.77819E-02 Markov E=    -121.264345494237     t=     3475.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57605 E=    -119.338116899885     steps=   80 RMS= 0.79694E-02 Markov E=    -121.264345494237     t=     3475.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57606 E=    -121.153722081180     steps=   58 RMS= 0.63075E-02 Markov E=    -121.264345494237     t=     3475.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57607 E=    -119.607120368860     steps=  122 RMS= 0.79147E-02 Markov E=    -121.264345494237     t=     3475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57608 E=    -119.905888710841     steps=  108 RMS= 0.58914E-02 Markov E=    -121.264345494237     t=     3475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57609 E=    -120.975006300073     steps=   69 RMS= 0.73832E-02 Markov E=    -121.264345494237     t=     3475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57610 E=    -119.347215159397     steps=  104 RMS= 0.51595E-02 Markov E=    -121.264345494237     t=     3475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57611 E=    -120.804929759182     steps=   80 RMS= 0.45683E-02 Markov E=    -121.264345494237     t=     3475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57612 E=    -121.111220820223     steps=  103 RMS= 0.77737E-02 Markov E=    -121.264345494237     t=     3475.5
guidesymopt> initial guidesym value for identity orientation=    -19.86262264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14153992    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20880403     iterations=     9 aa      1.48018        0.666193        0.388631    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06066500     iterations=    19 aa    -0.161489        0.390447         2.66778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06066500     iterations=    20 aa    -0.567067         3.18998       -0.452960    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.29674225     iterations=    17 aa    -0.288907       -0.941669         1.18986    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64532742     iterations=     9 aa    -0.859391        0.525778E-01     1.44570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20880403     iterations=    11 aa      1.26187         1.10289        0.838467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02459886     iterations=     6 aa     -1.71937        0.716643         1.95773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10951612     iterations=     9 aa     0.460933        0.798848        0.281443    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64532742     iterations=    12 aa     0.610039        0.874853        -2.52336    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28628704     iterations=    12 aa     -3.35409        0.752887         1.21954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28628704     iterations=    15 aa     0.465806        -1.01987         2.41409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28628704     iterations=    22 aa    -0.652287       -0.534138       -0.108141E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02595210     iterations=     6 aa     -1.87665        0.969314         1.74698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14153992     iterations=     9 aa      2.70561        -1.24155        0.743182E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24165127     iterations=    15 aa      1.74360         1.50720         1.11692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35788591     iterations=    14 aa     -1.67189        -1.09842       -0.159737    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64532742     iterations=     9 aa     -1.67520        -2.22309        -1.13001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14153992     iterations=    11 aa    -0.113970        0.124186       -0.733941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35788591     iterations=    15 aa      1.15388        0.269393       -0.842986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77885835     iterations=     7 aa     -1.14966         2.66089        0.355580    
guidesymopt> BEST orientation guidesym value     -20.64532742     for aa     0.6100390669        0.8748530559        -2.523357628     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1112208     RMS=    0.7773687750E-02
guidesymcheck> mean and sd:         0.5065768221        0.4738838374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.2043913104        2.2043913104       -3.7734021585
guidesymcheck> mean and sd:         0.4758184882        0.4050898538 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57613 E=    -121.011365120691     steps=   52 RMS= 0.77656E-02 Markov E=    -121.111220820223     t=     3475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57614 E=    -120.979328562932     steps=   59 RMS= 0.77320E-02 Markov E=    -121.111220820223     t=     3475.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57615 E=    -120.944577019115     steps=   74 RMS= 0.65772E-02 Markov E=    -121.111220820223     t=     3475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57616 E=    -120.353369452079     steps=   96 RMS= 0.73423E-02 Markov E=    -121.111220820223     t=     3475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57617 E=    -120.500570886708     steps=   66 RMS= 0.67268E-02 Markov E=    -121.111220820223     t=     3475.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57618 E=    -120.602652584039     steps=  111 RMS= 0.46138E-02 Markov E=    -121.111220820223     t=     3475.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57619 E=    -120.939205806840     steps=  136 RMS= 0.57480E-02 Markov E=    -121.111220820223     t=     3475.9
guidesymopt> initial guidesym value for identity orientation=    -19.93281020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91128171    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27851710     iterations=     9 aa     0.876147       -0.477317        -1.61358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59926470     iterations=    20 aa    -0.355122       -0.937122        0.730527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59926470     iterations=    22 aa      1.09164         1.88290        0.269491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59926470     iterations=     9 aa      2.33385       -0.119928       -0.943375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96885343     iterations=     8 aa     -1.55658        -1.57732       -0.675263    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91128171     iterations=    10 aa     -2.41127       -0.658239         1.06795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16932255     iterations=     6 aa     -1.64435         2.23475       -0.353087E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23960109     iterations=     7 aa      1.16781        -1.09793         1.59755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41645983     iterations=    14 aa     0.860121        -1.79538       -0.247139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11819274     iterations=    14 aa    -0.483035        0.418849         1.80672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07519943     iterations=    11 aa     0.688204         1.83534         2.11109    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91128171     iterations=    31 aa     0.825573         2.37648        -1.09280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41077211     iterations=     9 aa     -1.69587       -0.909027        -1.42198    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08899475     iterations=    10 aa    -0.231070         2.18158        -1.41865    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45429455     iterations=     9 aa      1.14299        -2.36601         1.33624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25472307     iterations=    10 aa      1.22676         1.17134         1.09990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41077211     iterations=    14 aa     -1.96617        0.361345         2.24722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25472307     iterations=    14 aa      1.22304         1.17715         1.10581    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91128171     iterations=    17 aa      1.05381        0.295512         1.97880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41645983     iterations=     9 aa     -1.40988       -0.747344         2.41027    
guidesymopt> BEST orientation guidesym value     -20.91128171     for aa     -2.411272986       -0.6582393303         1.067949488     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9392058     RMS=    0.5748007861E-02
guidesymcheck> mean and sd:         0.4314696381        0.3597641034 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2939648353        2.2939648353       -3.6624950357
guidesymcheck> mean and sd:         0.4386020987        0.3344593770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6073954722        3.9013603075       -3.6624950357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57620 E=    -120.250730704024     steps=  115 RMS= 0.71050E-02 Markov E=    -120.939205806840     t=     3476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57621 E=    -120.425403319022     steps=  136 RMS= 0.62246E-02 Markov E=    -120.939205806840     t=     3476.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57622 E=    -119.351809173022     steps=   85 RMS= 0.45532E-02 Markov E=    -120.939205806840     t=     3476.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57623 E=    -120.912625728964     steps=   64 RMS= 0.73271E-02 Markov E=    -120.939205806840     t=     3476.2
guidesymopt> initial guidesym value for identity orientation=    -20.15859086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76153741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44324596     iterations=     7 aa    -0.298016E-01    -2.25449        0.452565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44512445     iterations=     8 aa     0.744835        -2.38646        0.751272    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18779118     iterations=    14 aa      1.04983        0.422591         2.21140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33609981     iterations=     6 aa      2.82732       -0.814280        0.761858E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44324596     iterations=    10 aa    -0.326814        0.959419         1.39338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72193119     iterations=    23 aa     -1.73250        -1.28239       -0.432967E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67028775     iterations=    10 aa     0.240988         1.25423        -1.45582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72193119     iterations=    13 aa    -0.807980         1.17866         2.65129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35570924     iterations=    10 aa     0.270584E-01   -0.953666        0.814543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67028775     iterations=     6 aa     0.540364        -1.95092       -0.473528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60394540     iterations=    10 aa      2.43899        0.298492E-01     2.14324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41552640     iterations=    12 aa     0.769460        -2.25252         2.47498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72193119     iterations=    24 aa      2.09850        -1.98509         1.53784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34133907     iterations=    14 aa     0.479665        -1.20562         1.16697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44324596     iterations=    16 aa      1.11782        0.659553E-01    -1.98457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35363918     iterations=    12 aa     0.628699        0.345466         2.43305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41552640     iterations=    21 aa     -1.51356        0.179510       -0.393551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35363918     iterations=    11 aa     0.395327         2.73065       -0.634060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59555375     iterations=    17 aa    -0.809499        0.555101        0.676667    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18779118     iterations=    11 aa     0.923731       -0.201674         1.12897    
guidesymopt> BEST orientation guidesym value     -21.18779118     for aa      1.049834322        0.4225913857         2.211402202     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9126257     RMS=    0.7327112942E-02
guidesymcheck> mean and sd:         0.4047506526        0.3104386485 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4152892287        0.3497873679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0133377943        3.3403943981       -3.6354781631
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57624 E=    -120.026227990025     steps=  126 RMS= 0.77898E-02 Markov E=    -120.912625728964     t=     3476.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57625 E=    -119.804158103135     steps=   68 RMS= 0.70826E-02 Markov E=    -120.912625728964     t=     3476.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57626 E=    -119.980044383655     steps=   85 RMS= 0.45912E-02 Markov E=    -120.912625728964     t=     3476.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57627 E=    -120.515264827780     steps=  105 RMS= 0.61769E-02 Markov E=    -120.912625728964     t=     3476.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57628 E=    -120.336022255536     steps=   79 RMS= 0.72907E-02 Markov E=    -120.912625728964     t=     3476.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57629 E=    -120.529154607928     steps=   99 RMS= 0.77326E-02 Markov E=    -120.912625728964     t=     3476.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57630 E=    -120.919520102205     steps=   64 RMS= 0.64260E-02 Markov E=    -120.912625728964     t=     3476.6
guidesymopt> initial guidesym value for identity orientation=    -20.21588295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69229527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17812102     iterations=     7 aa     -1.72620        0.696767       -0.680673E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73433943     iterations=     7 aa     0.658242        -1.10804         2.41214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68177328     iterations=    17 aa     0.743010        0.660695        0.394103E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69229527     iterations=    14 aa      2.22011        0.781541E-01     1.16364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48525174     iterations=    12 aa    -0.471217         1.17860        -1.61660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33862497     iterations=     9 aa     -1.94288        0.616245        -1.12968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17812102     iterations=    14 aa     -1.80653       -0.876933         1.05904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57400749     iterations=    11 aa     0.879350E-01     2.11889         1.95825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69229527     iterations=    11 aa     -1.37769       -0.438527         2.12326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68177328     iterations=    10 aa     0.195542         1.05149         1.24201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44404744     iterations=    12 aa    -0.181074       -0.207134         2.69208    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73433943     iterations=    15 aa    -0.665536       -0.691426        0.714662E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24023579     iterations=    12 aa    -0.497995       -0.994247        -2.21240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73433943     iterations=     7 aa      1.97117        -1.93767        -1.43749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44224004     iterations=     9 aa     0.172505        0.233456        -1.98773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58974025     iterations=     8 aa      1.61437        -1.09158         1.50999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44404744     iterations=     6 aa      2.67153        -1.23484        0.195270E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56577494     iterations=    12 aa     -1.82541        -1.53957       -0.348419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68177328     iterations=    11 aa      1.11569       -0.333580        -1.80126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86629372     iterations=    17 aa    -0.199620        0.787505       -0.953776    
guidesymopt> BEST orientation guidesym value     -21.24023579     for aa    -0.4979952969       -0.9942474603        -2.212402579     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9195201     RMS=    0.6425998135E-02
guidesymcheck> mean and sd:         0.4028481397        0.3167050782 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3951171036        0.3387928902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0233030724        3.3016687412       -3.6345933193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57631 E=    -120.920312478153     steps=   62 RMS= 0.45587E-02 Markov E=    -120.919520102205     t=     3476.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57632 E=    -120.068891429814     steps=   71 RMS= 0.77959E-02 Markov E=    -120.920312478153     t=     3476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57633 E=    -120.919908207588     steps=   55 RMS= 0.64100E-02 Markov E=    -120.920312478153     t=     3476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57634 E=    -120.587355141625     steps=   56 RMS= 0.75222E-02 Markov E=    -120.919908207588     t=     3476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57635 E=    -120.430750942902     steps=   65 RMS= 0.77216E-02 Markov E=    -120.919908207588     t=     3476.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57636 E=    -120.919807254169     steps=   57 RMS= 0.73219E-02 Markov E=    -120.919908207588     t=     3476.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57637 E=    -120.101970430540     steps=   77 RMS= 0.69250E-02 Markov E=    -120.919807254169     t=     3476.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57638 E=    -120.913656996948     steps=   58 RMS= 0.74470E-02 Markov E=    -120.919807254169     t=     3476.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.22379790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70673627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38301836     iterations=    12 aa     0.329920       -0.384912       -0.156675    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28010206     iterations=    10 aa     -1.24633         2.77382       -0.199094    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69690261     iterations=    23 aa     0.217291         1.01516        -1.62213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38301836     iterations=    15 aa     -2.51712        0.886535        0.296314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69690261     iterations=    21 aa      1.66814        0.546662        -3.33838    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13714537     iterations=    13 aa     0.135354E-01     2.39028       -0.741950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63279633     iterations=     8 aa    -0.256954         2.48926         1.27330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71761544     iterations=     9 aa    -0.386381E-01    0.854057        -1.36042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70673627     iterations=    10 aa     0.482516E-01    -1.12598         1.56180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38301836     iterations=    10 aa     0.592333        0.219018         2.21375    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69690261     iterations=    12 aa    -0.704312        0.595772        0.369874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28112426     iterations=     9 aa      1.09175       -0.676094         1.04135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38301836     iterations=     9 aa    -0.574162         2.62923       -0.377947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51098309     iterations=    13 aa     0.902168        -2.36115        0.841039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69690261     iterations=    21 aa     0.342946        -2.25950       -0.559251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71761544     iterations=    10 aa     0.803932        0.850447        -2.81982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63279633     iterations=     7 aa     -1.00908       -0.103842       -0.651368    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13714537     iterations=    12 aa     -2.20116        0.761599        0.531153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33448725     iterations=     9 aa      1.10774         1.46896       -0.683421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28112426     iterations=     8 aa      1.59315        0.356660         2.29984    
guidesymopt> BEST orientation guidesym value     -21.13714537     for aa     0.1353542962E-01     2.390284879       -0.7419499181     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9136570     RMS=    0.7447009729E-02
guidesymcheck> mean and sd:         0.4340595166        0.4082640996 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.8711851355        1.8711851355       -3.8202790141
      28        2.2544387896        2.2544387896       -3.6388150568
guidesymcheck> suggest replacing atom       28 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57639 E=     -118.7541873234 steps=   58 RMS= 0.63952E-02                               t=     3477.0
guidesymcheck> suggest replacing atom       64 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57640 E=     -119.9673481476 steps=   60 RMS= 0.72283E-02                               t=     3477.0
guidesymcheck> mean and sd:         0.4248982363        0.3456195740 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57641 E=    -119.229124944097     steps=  109 RMS= 0.70482E-02 Markov E=    -120.913656996948     t=     3477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57642 E=    -120.139588504884     steps=   98 RMS= 0.67170E-02 Markov E=    -120.913656996948     t=     3477.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57643 E=    -118.818222999444     steps=  134 RMS= 0.64042E-02 Markov E=    -120.913656996948     t=     3477.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57644 E=    -120.384786215911     steps=   92 RMS= 0.40099E-02 Markov E=    -120.913656996948     t=     3477.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57645 E=    -120.920348937033     steps=   65 RMS= 0.71018E-02 Markov E=    -120.913656996948     t=     3477.3
guidesymopt> initial guidesym value for identity orientation=    -20.23278600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84341683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74592766     iterations=     9 aa     0.332167        -2.34443         1.07028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83614941     iterations=    11 aa     -1.09431       -0.684945         2.69483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83614941     iterations=     9 aa      1.26369        -1.86332       -0.519689E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17609320     iterations=     7 aa     -1.31774        0.964788E-01    -2.80927    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29791076     iterations=     9 aa    -0.451699         2.01278         1.63748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63433266     iterations=     6 aa     0.164608         1.38158        -1.39446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38126379     iterations=    11 aa      1.86280         1.12293        0.997500    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84341683     iterations=    27 aa    -0.702259       -0.691788        0.900934E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43086348     iterations=    14 aa     -1.68365       -0.924163       -0.455856E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74592766     iterations=    12 aa     -2.17855       -0.393694       -0.637887    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23460163     iterations=    16 aa     -1.32403         1.85092       -0.104326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48341537     iterations=    10 aa    -0.648272        -1.65136         1.65094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48341537     iterations=     9 aa     -1.51234        0.183145       -0.400534    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17609320     iterations=    11 aa    -0.853865       -0.534484        -1.70168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11726620     iterations=     6 aa      2.70725        0.455816       -0.957698    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.23460163     iterations=    11 aa     -2.47381       -0.493674         1.01285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48341537     iterations=    14 aa    -0.424889        -1.81052         1.84930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32533042     iterations=     9 aa      1.70202       -0.599706         2.20919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74592766     iterations=    14 aa     -2.29769        0.286106       -0.956586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83614941     iterations=    17 aa      2.41293       -0.161395        0.874572    
guidesymopt> BEST orientation guidesym value     -21.23460163     for aa     -1.324032021         1.850915480       -0.1043264058     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9203489     RMS=    0.7101826286E-02
guidesymcheck> mean and sd:         0.3927320605        0.3305379470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7095800251        1.7095800251       -3.8544793152
guidesymcheck> mean and sd:         0.4000094758        0.3297171107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57646 E=    -119.921780319226     steps=  142 RMS= 0.70928E-02 Markov E=    -120.920348937033     t=     3477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57647 E=    -120.741802232125     steps=  129 RMS= 0.56184E-02 Markov E=    -120.920348937033     t=     3477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57648 E=    -120.417453949632     steps=   76 RMS= 0.62609E-02 Markov E=    -120.920348937033     t=     3477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57649 E=    -120.920115688656     steps=   51 RMS= 0.65430E-02 Markov E=    -120.920348937033     t=     3477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57650 E=    -120.635006602769     steps=  102 RMS= 0.75216E-02 Markov E=    -120.920115688656     t=     3477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57651 E=    -120.471576102702     steps=   60 RMS= 0.57241E-02 Markov E=    -120.920115688656     t=     3477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57652 E=    -121.050959142933     steps=   83 RMS= 0.65629E-02 Markov E=    -120.920115688656     t=     3477.7
guidesymopt> initial guidesym value for identity orientation=    -20.15749375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83906311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44552717     iterations=    11 aa     0.609922         2.77982       -0.548864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73039534     iterations=    19 aa    -0.616365E-01    0.838557         1.17958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82493857     iterations=    14 aa    -0.941610       -0.346299       -0.156873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80675235     iterations=    13 aa    -0.710723       -0.721495        0.164544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74568510     iterations=    13 aa      1.90682        -2.20794         1.30174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73039534     iterations=     9 aa      1.33030        -2.24488        0.961885    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30764020     iterations=    13 aa    -0.832334         3.15103        0.226701    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74568510     iterations=    15 aa     0.637635E-01    0.944800         1.59942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44848487     iterations=    13 aa    -0.840912E-01     2.10736        -1.11642    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20540826     iterations=    11 aa     0.784213       -0.412418        0.711937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40374801     iterations=    10 aa     0.929726         1.61922         1.38925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33731255     iterations=     8 aa     0.639776        0.650219         2.28134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82747464     iterations=    11 aa     0.983230        0.247840       -0.978115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44552717     iterations=     8 aa    -0.677917E-01   -0.514990        -1.79030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82747464     iterations=    13 aa     0.758470        -2.34056         1.15760    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20540826     iterations=    14 aa     0.781565       -0.416234        0.702222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38375211     iterations=    10 aa     0.457484        -1.55697        0.666352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82747464     iterations=    23 aa     -1.98022       -0.951249       -0.377393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85011679     iterations=    13 aa     0.589962        -2.20534       -0.374890    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20540826     iterations=    16 aa     -2.30131        0.543343        0.646353    
guidesymopt> BEST orientation guidesym value     -21.20540826     for aa     0.7815649965       -0.4162337492        0.7022221094     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0509591     RMS=    0.6562870964E-02
guidesymcheck> mean and sd:         0.4234749471        0.3588892070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6319568180        1.6319568180       -3.1696649159
guidesymcheck> mean and sd:         0.3968627464        0.3053716927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.4568637722        2.4925915058       -3.8941104018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57653 E=    -120.754648070715     steps=   77 RMS= 0.79136E-02 Markov E=    -121.050959142933     t=     3477.8
guidesymopt> initial guidesym value for identity orientation=    -20.24730317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84412446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30618839     iterations=     9 aa      2.22991        0.549170        -1.66832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34183440     iterations=    16 aa    -0.258608E-01    -2.82247       -0.179084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81000525     iterations=    11 aa     0.159560        -2.32941        0.993984    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15969689     iterations=    15 aa    -0.577011         1.61881        0.318825E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28823872     iterations=    10 aa     0.798459         2.38134       -0.993068    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30618839     iterations=    11 aa     -1.63064       -0.397942        -2.16564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35769904     iterations=     7 aa     0.497986        -1.97057        -1.91829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95619133     iterations=    38 aa      1.46679        -1.70760        0.595912E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28823872     iterations=    11 aa     -1.62584        -2.66449         1.37050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97543934     iterations=    15 aa     -1.21602       -0.412368         2.12970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84412446     iterations=    23 aa    -0.813477       -0.323711       -0.591891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84412446     iterations=    10 aa    -0.402270       -0.787605        0.756030    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28823872     iterations=    12 aa     0.846523       -0.317606        0.956364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02834298     iterations=    17 aa     -1.37064         1.61549       -0.983700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39861552     iterations=     7 aa      1.01523         2.71902       -0.588530    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28823872     iterations=    16 aa      1.16987         2.30700        -1.10240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97543934     iterations=    21 aa    -0.403474        -2.26703       -0.995169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34183440     iterations=    12 aa      2.74629       -0.932152        0.378470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47718588     iterations=     9 aa      1.87505        0.511501        -1.92625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95619133     iterations=    11 aa     0.512590E-01    0.964004        -1.31339    
guidesymopt> BEST orientation guidesym value     -21.28823872     for aa     0.8465231110       -0.3176055423        0.9563643427     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7546481     RMS=    0.7913576113E-02
guidesymcheck> mean and sd:         0.4070489717        0.3489423792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5471245035        1.5471245035       -3.6353819109
guidesymcheck> mean and sd:         0.3977937468        0.3326040607 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.4780572126        2.5250256478       -3.8109357872
      53        1.5004428841        2.1383560664       -3.1213468841
guidesymcheck> suggest replacing atom       53 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57654 E=     -120.3157876441 steps=   74 RMS= 0.79151E-02                               t=     3477.9
guidesymcheck> suggest replacing atom       64 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57655 E=     -120.1964615995 steps=   76 RMS= 0.55150E-02                               t=     3477.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57656 E=    -120.129694732993     steps=  104 RMS= 0.69811E-02 Markov E=    -120.754648070715     t=     3478.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57657 E=    -120.589140010998     steps=   72 RMS= 0.64769E-02 Markov E=    -120.754648070715     t=     3478.0
guidesymopt> initial guidesym value for identity orientation=    -20.14799196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79673910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30131170     iterations=    19 aa      1.07167        -1.61334        -1.53136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79307935     iterations=    23 aa      1.43859         1.54061        0.198711    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80061073     iterations=    10 aa     -2.30854        0.789689        -1.15655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17971816     iterations=    12 aa     -1.79597         2.30482       -0.694550E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09227860     iterations=    11 aa     -2.79350        0.811877         1.03490    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26030334     iterations=    15 aa     -1.59270         1.63048        0.861399E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26030334     iterations=    16 aa      1.04335        0.424482         2.33091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80061073     iterations=    26 aa    -0.860186        -2.02175        0.468566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24888660     iterations=    11 aa     -2.51014        -1.57325        0.685984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94137783     iterations=    15 aa    -0.474905        -2.38283       -0.832158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80061073     iterations=    20 aa     -1.99344       -0.893893       -0.386670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80061073     iterations=    23 aa     -2.12215       -0.618331       -0.541077    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08803167     iterations=    10 aa     0.688445        -1.30393        0.274258    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80061073     iterations=    11 aa     0.816478        0.554124       -0.298061    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26030334     iterations=    10 aa     0.219903E-01   -0.927484        -1.24661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79307935     iterations=    22 aa     -1.08089       -0.124681       -0.976032    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26030334     iterations=    14 aa     -2.40385        -1.22532         1.21357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36938401     iterations=     7 aa     0.951194        -1.40415        0.918168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94137783     iterations=    13 aa    -0.851863        -2.34330       -0.961718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22242542     iterations=    13 aa    -0.169090       -0.111142         2.10374    
guidesymopt> BEST orientation guidesym value     -21.26030334     for aa      1.043350867        0.4244817832         2.330907181     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5891400     RMS=    0.6476928832E-02
guidesymcheck> mean and sd:         0.4162793321        0.3817880753 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8853029457        1.8853029457       -3.5446958098
guidesymcheck> mean and sd:         0.3878955928        0.3304962898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5740280973        1.9905233090       -2.6080086970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57658 E=    -119.979908484854     steps=   58 RMS= 0.74831E-02 Markov E=    -120.589140010998     t=     3478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57659 E=    -119.221664546996     steps=  124 RMS= 0.57518E-02 Markov E=    -120.589140010998     t=     3478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57660 E=    -120.462215031173     steps=   70 RMS= 0.53628E-02 Markov E=    -120.589140010998     t=     3478.2
guidesymopt> initial guidesym value for identity orientation=    -20.26264030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78203164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41616081     iterations=     9 aa      1.64537       -0.526708       -0.607815    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04675259     iterations=    25 aa      1.44166        0.634752        -3.20908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84051517     iterations=    16 aa    -0.999957        0.314541E-01    -1.02610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86440626     iterations=     9 aa     0.403551        0.945853        0.820157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04704328     iterations=     7 aa    -0.298697         2.38798        -1.58768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55247634     iterations=     7 aa     -1.06978         1.68550       -0.318741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08106184     iterations=    11 aa      1.65179       -0.213228        -1.35233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45339199     iterations=     8 aa     0.795205        -1.11383         1.11827    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18303635     iterations=    16 aa    -0.610351       -0.954059        -2.31495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86440626     iterations=    13 aa      1.12240       -0.314307        -1.79316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29109684     iterations=     8 aa    -0.205542       -0.708495E-01     1.50981    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84051517     iterations=    29 aa     -2.71571         1.75708         1.48759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78203164     iterations=    14 aa     -1.40480        -1.84014       -0.118815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86440626     iterations=    13 aa      1.12144       -0.486902        -2.03077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04675259     iterations=    17 aa    -0.558358        0.692824        0.432364E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39435380     iterations=    12 aa     0.752202        -1.81756        -1.95135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44232164     iterations=    11 aa    -0.184461        -2.84539       -0.226942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04675259     iterations=    11 aa     -1.08058       -0.304285         2.18617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84051517     iterations=     8 aa    -0.195635E-01    -1.12865         1.87266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14966351     iterations=    10 aa     -1.56688        0.187285        0.596503    
guidesymopt> BEST orientation guidesym value     -21.18303635     for aa    -0.6103509749       -0.9540594442        -2.314947893     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4622150     RMS=    0.5362832824E-02
guidesymcheck> mean and sd:         0.4324308243        0.3674314954 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.6435896320        1.6435896320       -3.5776160101
       4        1.6457934212        1.6457934212       -3.2958110055
guidesymcheck> suggest replacing atom        4 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57661 E=     -120.6064717928 steps=   63 RMS= 0.68347E-02                               t=     3478.3
guidesymcheck> suggest replacing atom       14 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57662 E=     -120.2371844266 steps=   70 RMS= 0.76550E-02                               t=     3478.3
guidesymcheck> mean and sd:         0.3925117709        0.2980077395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3580131204        2.3717633899       -3.8797026772
guidesymcheck> new minimum improves the energy from     -120.4622150     to     -120.6064718    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57663 E=    -120.254697805256     steps=  106 RMS= 0.72998E-02 Markov E=    -120.606471792838     t=     3478.3
guidesymopt> initial guidesym value for identity orientation=    -20.16968483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89840461    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07307741     iterations=    19 aa     0.265906E-01   -0.944032        -1.26914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01356251     iterations=     9 aa    -0.472239        0.701685        -1.47263    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07307741     iterations=     7 aa     0.922129       -0.185261         1.23449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89840461     iterations=    11 aa      1.10440         1.85921        0.429612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80079116     iterations=    17 aa      1.15986         1.01009        -2.73658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35403179     iterations=     8 aa     0.426408        0.272345        -2.98500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36968137     iterations=    15 aa     0.554898       -0.121873         1.21933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35403179     iterations=     8 aa     0.102120        -2.83337       -0.219221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89840461     iterations=     9 aa    -0.460072       -0.934685        0.813274    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89840461     iterations=    13 aa      1.73584         1.23807       -0.561137E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13102112     iterations=     7 aa    -0.635841        -1.59749       -0.594877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89840461     iterations=    39 aa     -1.08782        0.701366        -2.21435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89840461     iterations=    14 aa    -0.679384       -0.753432        0.310213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80079116     iterations=    24 aa     -1.19607       -0.226182         1.87067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80079116     iterations=    17 aa     -1.18823       -0.176055         1.80165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86987279     iterations=    13 aa     -1.81300        -1.15084       -0.189195    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80079116     iterations=    15 aa    -0.876428        0.555368        0.529464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89840461     iterations=     9 aa    -0.509041E-01     2.33306         1.03057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26336997     iterations=     9 aa     0.261718        -2.36961        -1.34017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80079116     iterations=     9 aa     0.743198         1.12196        -2.30735    
guidesymopt> BEST orientation guidesym value     -21.07307741     for aa     0.2659062501E-01   -0.9440319808        -1.269135334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6064718     RMS=    0.7299842990E-02
guidesymcheck> mean and sd:         0.4345605820        0.3244773074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5168773312        1.5168773312       -3.4331370261
guidesymcheck> mean and sd:         0.4224900278        0.3139411300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5650723652        2.6489254700       -3.8277628755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57664 E=    -118.866202676609     steps=   83 RMS= 0.69123E-02 Markov E=    -120.606471792838     t=     3478.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57665 E=    -120.223340611631     steps=  161 RMS= 0.72687E-02 Markov E=    -120.606471792838     t=     3478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57666 E=    -120.008395528065     steps=   52 RMS= 0.60175E-02 Markov E=    -120.606471792838     t=     3478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57667 E=    -119.288853697782     steps=   87 RMS= 0.70673E-02 Markov E=    -120.606471792838     t=     3478.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57668 E=    -119.989113160962     steps=  103 RMS= 0.61163E-02 Markov E=    -120.606471792838     t=     3478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57669 E=    -120.056029811534     steps=   78 RMS= 0.69319E-02 Markov E=    -120.606471792838     t=     3478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57670 E=    -119.715590950813     steps=   84 RMS= 0.61575E-02 Markov E=    -120.606471792838     t=     3478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57671 E=    -119.982438044900     steps=   59 RMS= 0.78158E-02 Markov E=    -120.606471792838     t=     3478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57672 E=    -119.456550459705     steps=  112 RMS= 0.45436E-02 Markov E=    -120.606471792838     t=     3478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57673 E=    -120.218364691574     steps=   83 RMS= 0.77207E-02 Markov E=    -120.606471792838     t=     3478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57674 E=    -120.521694631323     steps=  100 RMS= 0.57884E-02 Markov E=    -120.606471792838     t=     3479.0
guidesymopt> initial guidesym value for identity orientation=    -20.06662461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31947528    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31947528     iterations=    12 aa    -0.449347E-01    0.178418       -0.622217    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68337747     iterations=    11 aa     -2.22912       -0.166579       -0.766160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24234491     iterations=    13 aa     0.440307       -0.338635E-01    -1.94646    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88430501     iterations=    14 aa     0.735173       -0.503315        0.423864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57585995     iterations=    13 aa     -1.20557       -0.182118         1.81897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68337747     iterations=    17 aa     0.938878        0.415703       -0.595955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14588801     iterations=    11 aa     0.315046       -0.430874E-01     1.07996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28351628     iterations=    13 aa     0.484800         2.36284       -0.584400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25299420     iterations=     7 aa     -1.08332         1.97343         1.88845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14667257     iterations=     9 aa      2.15658        0.165309        0.443003    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88430501     iterations=    12 aa    -0.636963       -0.990160        -2.40786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41507923     iterations=     9 aa     -1.88529        -1.25904         1.52945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05811862     iterations=     7 aa     0.301650        -1.41216         1.07722    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88430501     iterations=    23 aa      2.46345         1.64918        -1.38591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31947528     iterations=    11 aa     -3.14215       -0.585986       -0.270013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14667257     iterations=    16 aa    -0.990028        0.213446        0.164354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68337747     iterations=    38 aa     -2.29139        0.601560        -1.10203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16986725     iterations=    10 aa      1.26468        -1.25300         1.11472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19553410     iterations=    10 aa     0.504844        -1.91623        0.821281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16986725     iterations=    15 aa    -0.838710        -1.50267       -0.832169    
guidesymopt> BEST orientation guidesym value     -20.88430501     for aa     0.7351730741       -0.5033145343        0.4238644883     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5216946     RMS=    0.5788444488E-02
guidesymcheck> mean and sd:         0.4537773044        0.2993971904 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4512491328        0.3262515914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.8628567199        2.9099913530       -3.2563932318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57675 E=    -119.360397845188     steps=  110 RMS= 0.57053E-02 Markov E=    -120.521694631323     t=     3479.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57676 E=    -119.898723161828     steps=   89 RMS= 0.64592E-02 Markov E=    -120.521694631323     t=     3479.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57677 E=    -120.510174621523     steps=   89 RMS= 0.77284E-02 Markov E=    -120.521694631323     t=     3479.2
guidesymopt> initial guidesym value for identity orientation=    -20.20912094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75953031    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58150478     iterations=    13 aa     -1.25812        -1.68591       -0.817004E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03145952     iterations=    14 aa     -1.00118       -0.942231        -2.77713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80131385     iterations=     8 aa     0.589392        -2.15487       -0.436726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03145952     iterations=     7 aa     -2.20730        0.624973        0.606620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80131385     iterations=    11 aa    -0.416426        0.852576       -0.381567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41460730     iterations=    18 aa      2.52579        -1.38767        0.287215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75240373     iterations=    11 aa     -2.36961       -0.370052       -0.325641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75953031     iterations=     7 aa     -1.03435        0.465651        -2.05962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67133521     iterations=    14 aa     -1.32513        0.186916E-01   -0.258498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75953031     iterations=    11 aa    -0.814034       -0.447204       -0.373001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75953031     iterations=    26 aa    -0.927937       -0.225514       -0.861165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75953031     iterations=    15 aa    -0.826821       -0.426654       -0.421152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75240373     iterations=    12 aa     0.711911        0.292018       -0.205917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80131385     iterations=    10 aa      1.07374        -1.92504       -0.169995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67133521     iterations=    19 aa    -0.860626        -1.16841         1.33755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80131385     iterations=     9 aa     0.404218         1.04280        -1.88223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35044763     iterations=     7 aa      2.26783        0.445329E-01     2.10449    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80131385     iterations=    18 aa      2.17069         1.81225         1.44002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43845490     iterations=    16 aa      2.63773         1.55490        0.252761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56581898     iterations=    11 aa    -0.532169         1.15693       -0.685616    
guidesymopt> BEST orientation guidesym value     -21.03145952     for aa     -1.001177931       -0.9422311987        -2.777130434     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5101746     RMS=    0.7728365419E-02
guidesymcheck> mean and sd:         0.4470464063        0.3201764489 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9942572378        1.9942572378       -3.7983427933
guidesymcheck> mean and sd:         0.4381642953        0.2790780388 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57678 E=    -119.887088270039     steps=   71 RMS= 0.72723E-02 Markov E=    -120.510174621523     t=     3479.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57679 E=    -120.532300171968     steps=   68 RMS= 0.56820E-02 Markov E=    -120.510174621523     t=     3479.3
guidesymopt> initial guidesym value for identity orientation=    -20.23730496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73650090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48250885     iterations=    14 aa     0.282465         1.85831         1.05547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60790823     iterations=    22 aa     0.181089E-01    0.957898        0.834886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61408070     iterations=    20 aa     -1.88235       -0.994461       -0.620672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65068021     iterations=     6 aa     0.429210       -0.197133        0.608310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62122151     iterations=    10 aa     -1.48879        0.486586       -0.521799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65068021     iterations=    12 aa     0.429139       -0.197252        0.607738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44004157     iterations=    17 aa     0.143204        0.278218        -3.01229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67848878     iterations=    12 aa      1.22014        0.526926         1.51964    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13131094     iterations=    10 aa    -0.177073        -1.03465        -1.63793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42446429     iterations=    17 aa     -1.97514       -0.660926        -1.81591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44004157     iterations=    11 aa    -0.186773       -0.230772         2.83125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67848878     iterations=     8 aa     -1.07893         1.71746       -0.703099    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13131094     iterations=     9 aa     0.979888       -0.169737         1.25261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65068021     iterations=     8 aa    -0.701632E-01   -0.538855        -1.88026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69122230     iterations=     8 aa     0.522393E-02     1.25484         1.73819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67848878     iterations=    12 aa     0.867594       -0.825655       -0.516227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61408070     iterations=    19 aa    -0.398119        -2.06370        0.466354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44004157     iterations=    14 aa      1.07251        -2.77334       -0.191400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42446429     iterations=     8 aa    -0.921466         1.24721        0.959805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42446429     iterations=    12 aa    -0.249478        -1.65625       -0.285637    
guidesymopt> BEST orientation guidesym value     -21.13131094     for aa    -0.1770732984        -1.034653464        -1.637929382     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5323002     RMS=    0.5681969132E-02
guidesymcheck> mean and sd:         0.4306887324        0.3023213839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6845535966        1.6845535966       -3.7657712222
guidesymcheck> mean and sd:         0.4340559530        0.2879898745 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57680 E=    -119.180566672561     steps=  101 RMS= 0.59761E-02 Markov E=    -120.532300171968     t=     3479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57681 E=    -120.531536102564     steps=   69 RMS= 0.76951E-02 Markov E=    -120.532300171968     t=     3479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57682 E=    -120.137406556770     steps=  119 RMS= 0.77250E-02 Markov E=    -120.531536102564     t=     3479.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57683 E=    -120.621380202782     steps=  128 RMS= 0.79289E-02 Markov E=    -120.531536102564     t=     3479.6
guidesymopt> initial guidesym value for identity orientation=    -20.20133338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22179536    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60849654     iterations=     9 aa     -1.57005        -1.89750         1.65254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45792977     iterations=    17 aa      1.78053         1.38501       -0.105935    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67734581     iterations=    11 aa    -0.150145        -2.35399       -0.919954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56525564     iterations=    14 aa     0.183217        -2.59849        0.943672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21193633     iterations=     6 aa    -0.762788E-01    0.346967        0.188138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23265274     iterations=     9 aa      1.94286       -0.191567       -0.402164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23151882     iterations=    13 aa     -1.60980       -0.262668        0.555681E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04504724     iterations=    13 aa    -0.128063        0.409729         1.87056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45792977     iterations=    11 aa     0.562876        -1.03614         2.39418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56525564     iterations=    10 aa     0.691624       -0.924905        -2.78581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23151882     iterations=    16 aa      1.33175        0.771597        0.586603    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95030305     iterations=    13 aa     -1.05353       -0.900013        -2.80176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45792977     iterations=    10 aa     0.158956         2.37279        0.766002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28673538     iterations=     9 aa     -1.55808         1.18520         2.21976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25979181     iterations=     9 aa     -1.38477       -0.850756        0.997719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08270260     iterations=    19 aa     -3.01968        0.805674        0.661586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56525564     iterations=    12 aa     -2.43835        0.136322       -0.594930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45792977     iterations=    10 aa      1.71662         1.46117       -0.587337E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22179536     iterations=    15 aa    -0.124086E-02   -0.594980E-01     2.83717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67734581     iterations=    12 aa     -1.09936       -0.425304         2.08213    
guidesymopt> BEST orientation guidesym value     -20.95030305     for aa     -1.053533222       -0.9000132569        -2.801756307     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6213802     RMS=    0.7928885650E-02
guidesymcheck> mean and sd:         0.4490270744        0.2995809960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4627822438        0.3186696622 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4337309483        2.0625997182       -2.6855005959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57684 E=    -119.387454335676     steps=   90 RMS= 0.64780E-02 Markov E=    -120.621380202782     t=     3479.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57685 E=    -119.801850320504     steps=   78 RMS= 0.71030E-02 Markov E=    -120.621380202782     t=     3479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57686 E=    -120.622350398693     steps=   63 RMS= 0.60121E-02 Markov E=    -120.621380202782     t=     3479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57687 E=    -119.847851870045     steps=  130 RMS= 0.77409E-02 Markov E=    -120.622350398693     t=     3479.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57688 E=    -119.778553232117     steps=   92 RMS= 0.76638E-02 Markov E=    -120.622350398693     t=     3479.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57689 E=    -119.503860522041     steps=   95 RMS= 0.44551E-02 Markov E=    -120.622350398693     t=     3479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57690 E=    -120.500290641282     steps=   65 RMS= 0.62100E-02 Markov E=    -120.622350398693     t=     3479.9
guidesymopt> initial guidesym value for identity orientation=    -20.10922635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02717835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20787856     iterations=     9 aa      1.54058        0.382125        -1.72102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24809816     iterations=    12 aa      2.23128        0.177529        -1.92225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53879461     iterations=    19 aa     0.257842        0.922483         1.33652    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02717835     iterations=    10 aa     -1.19779       -0.843607        -3.01009    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35460305     iterations=     6 aa     -1.49989        0.368836       -0.256816    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02717835     iterations=    13 aa    -0.562444        -1.01185        -2.26084    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02717835     iterations=    13 aa    -0.687949       -0.994428        -2.43061    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06146497     iterations=     9 aa     -2.16648       -0.140830         1.77882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87079042     iterations=    16 aa     0.271974        -2.21625       -0.639280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20787856     iterations=    11 aa    -0.996888         1.19026         1.60897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87079042     iterations=     8 aa    -0.988922        0.307277         1.06524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87079042     iterations=    17 aa      1.23784        -1.77141       -0.892709E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02717835     iterations=     8 aa      1.46788         2.20199        -1.23831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31725552     iterations=    10 aa      1.72062       -0.196524        -1.80805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87079042     iterations=    11 aa     -2.00832        -1.84270        -1.45490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21304839     iterations=    14 aa    -0.578769       -0.794325E-01    -2.14851    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02717835     iterations=    14 aa     -2.31860        0.364601        0.719504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48035484     iterations=    14 aa      2.72133        -1.16625         1.36614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47784577     iterations=    16 aa     0.836235         2.10020        0.504089    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02717835     iterations=    12 aa     -1.46821         1.69288       -0.148167E-01
guidesymopt> BEST orientation guidesym value     -21.02717835     for aa     -2.318598463        0.3646010021        0.7195037355     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5002906     RMS=    0.6210044616E-02
guidesymcheck> mean and sd:         0.4388992082        0.3025434639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4308904963        0.2983156815 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57691 E=    -119.916959717404     steps=  126 RMS= 0.79977E-02 Markov E=    -120.500290641282     t=     3480.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57692 E=    -119.767682425048     steps=   75 RMS= 0.78115E-02 Markov E=    -120.500290641282     t=     3480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57693 E=    -119.668004396458     steps=   92 RMS= 0.73960E-02 Markov E=    -120.500290641282     t=     3480.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57694 E=    -119.634553868181     steps=  219 RMS= 0.64902E-02 Markov E=    -120.500290641282     t=     3480.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57695 E=    -119.393678855273     steps=   70 RMS= 0.54451E-02 Markov E=    -120.500290641282     t=     3480.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57696 E=    -119.639893080140     steps=   77 RMS= 0.77088E-02 Markov E=    -120.500290641282     t=     3480.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57697 E=    -120.046294806024     steps=  147 RMS= 0.60344E-02 Markov E=    -120.500290641282     t=     3480.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57698 E=    -120.106444593005     steps=   76 RMS= 0.67161E-02 Markov E=    -120.500290641282     t=     3480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57699 E=    -119.867507506192     steps=  106 RMS= 0.73702E-02 Markov E=    -120.500290641282     t=     3480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57700 E=    -120.500219217358     steps=   55 RMS= 0.69802E-02 Markov E=    -120.500290641282     t=     3480.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57701 E=    -120.481404782270     steps=   70 RMS= 0.66773E-02 Markov E=    -120.500219217358     t=     3480.6
guidesymopt> initial guidesym value for identity orientation=    -20.26269291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42006666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09232649     iterations=     8 aa    -0.381295        -1.02307        -1.96511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76067767     iterations=    16 aa    -0.341422        -2.33693       -0.857126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66406936     iterations=    12 aa    -0.970091       -0.282252       -0.904732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66406936     iterations=    10 aa     -1.08243        0.542254E-01    -1.50784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54929957     iterations=    20 aa      1.97888        -1.85495         1.21522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66406936     iterations=     7 aa      2.24186        0.308216       -0.713981    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09232649     iterations=    11 aa     0.765498       -0.505877        0.509821    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35031537     iterations=    17 aa     0.611166        0.971060        0.720667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28287751     iterations=    11 aa     0.335469        -1.89492         2.25138    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09232649     iterations=    14 aa     0.990429         1.11138         3.02954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76067767     iterations=    17 aa    -0.484835        0.795624       -0.216337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23117512     iterations=    18 aa      1.43231        0.791329        0.851156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66406936     iterations=    13 aa     -1.10106        0.710535        -2.41848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75225692     iterations=     9 aa      2.33859         1.04392         1.05727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66406936     iterations=    25 aa     0.306226         2.24812        0.734553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35473685     iterations=    14 aa     -2.18348       -0.395948        -1.83573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76067767     iterations=    13 aa    -0.497615        0.787076       -0.185763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23903297     iterations=    10 aa      1.03967         1.42260         1.32809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35241399     iterations=     9 aa     -1.47400         1.32890        0.532175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54929957     iterations=     9 aa     0.621650        0.604272       -0.471125    
guidesymopt> BEST orientation guidesym value     -21.09232649     for aa    -0.3812945121        -1.023070576        -1.965111184     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4814048     RMS=    0.6677303828E-02
guidesymcheck> mean and sd:         0.4678318297        0.4166948662 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8799030181        1.8799030181       -3.3504310881
guidesymcheck> mean and sd:         0.4496967385        0.3835234068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9763445958        2.1062986507       -3.2477345498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57702 E=    -120.482482971126     steps=   70 RMS= 0.58661E-02 Markov E=    -120.481404782270     t=     3480.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57703 E=    -119.788826405836     steps=   81 RMS= 0.55240E-02 Markov E=    -120.482482971126     t=     3480.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57704 E=    -120.485542262787     steps=   59 RMS= 0.74401E-02 Markov E=    -120.482482971126     t=     3480.8
guidesymopt> initial guidesym value for identity orientation=    -20.25896111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37265935    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73256215     iterations=    24 aa      2.15659        0.605252       -0.558570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33773766     iterations=    11 aa     0.253191        -1.44420        0.372817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08947944     iterations=     8 aa    -0.108868        0.425094         1.92543    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14067424     iterations=    10 aa      1.08467        0.535140         2.40847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37503169     iterations=    19 aa      2.22052        0.435032        -1.04364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24425752     iterations=     7 aa      1.69554        0.598069       -0.518706    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14067424     iterations=     9 aa      1.04965        0.116903         1.79554    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14067424     iterations=    14 aa     0.795479       -0.466127        0.620354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04718175     iterations=     8 aa      1.47880        0.667606        -2.31059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73256215     iterations=    10 aa      2.13647        -1.59873        -1.37033    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14067424     iterations=     8 aa    -0.673452       -0.992306        -2.37636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85604862     iterations=    19 aa     -2.79003        -1.18878        -1.50339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73256215     iterations=    21 aa      2.09798        0.742944       -0.486105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85604862     iterations=    17 aa      2.01781         2.09157         1.48129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24896117     iterations=    10 aa    -0.738100         1.43512        -2.24771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02143971     iterations=     9 aa    -0.665327        0.360133         1.89177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25032547     iterations=    10 aa      1.72921       -0.504478E-03   -0.436784    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85604862     iterations=    21 aa      2.28832         1.45497         1.38656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24896117     iterations=     7 aa      1.36114        -1.80816        -1.45790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37265935     iterations=    14 aa     -3.03472         1.27000       -0.210347    
guidesymopt> BEST orientation guidesym value     -21.14067424     for aa     0.7954794897       -0.4661274231        0.6203542786     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4855423     RMS=    0.7440055406E-02
guidesymcheck> mean and sd:         0.4423466701        0.3660997091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8324109075        1.8324109075       -3.3215232016
guidesymcheck> mean and sd:         0.4464714104        0.3836450636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.2266136491        2.3514677216       -3.2154662623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57705 E=    -120.634793876183     steps=   74 RMS= 0.67214E-02 Markov E=    -120.485542262787     t=     3480.8
guidesymopt> initial guidesym value for identity orientation=    -20.05212826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08749975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57514621     iterations=     9 aa    -0.390129       -0.897720        0.746555    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57514621     iterations=    19 aa     0.841381         2.06424        0.478164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12943549     iterations=    11 aa     -2.01768        0.210176        -1.57864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36851586     iterations=    10 aa    -0.200601         1.18576         1.57618    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57514621     iterations=    18 aa    -0.413190       -0.883698        0.696203    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09384647     iterations=    11 aa     0.841352        -1.55556        -1.52765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36851586     iterations=    16 aa     0.445978        0.981820        0.520146    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78378627     iterations=    15 aa     -2.44116       -0.664258         1.07211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36851586     iterations=    13 aa    -0.577262        -2.04134        0.531009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34035472     iterations=    11 aa     0.962736        0.147115        -1.58466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00254837     iterations=    10 aa      1.30323         1.09397        0.646890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57514621     iterations=    11 aa      2.11556        -1.62587        -1.36124    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78378627     iterations=    18 aa    -0.589691         2.22758       -0.506066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10625621     iterations=    16 aa     0.280514        -1.87570        0.658082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60838537     iterations=    15 aa      1.93676       -0.929433        0.525718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60838537     iterations=    12 aa     -1.21843       -0.181906         1.85687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57514621     iterations=    12 aa    -0.385660       -0.900370        0.756218    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78378627     iterations=    10 aa     0.341388         2.40424       -0.890411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60838537     iterations=    17 aa    -0.309733         1.01640       -0.698356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09384647     iterations=    11 aa      1.23314         1.16973         1.30482    
guidesymopt> BEST orientation guidesym value     -20.78378627     for aa    -0.5896908922         2.227575103       -0.5060661780     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6347939     RMS=    0.6721367477E-02
guidesymcheck> mean and sd:         0.4679172104        0.3329744350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5708312021        1.5708312021       -3.2802869780
guidesymcheck> mean and sd:         0.4393451523        0.2856571684 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57706 E=    -119.341581740515     steps=  142 RMS= 0.56378E-02 Markov E=    -120.634793876183     t=     3481.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57707 E=    -120.766276572821     steps=   98 RMS= 0.68617E-02 Markov E=    -120.634793876183     t=     3481.0
guidesymopt> initial guidesym value for identity orientation=    -20.05921901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14726771    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41113456     iterations=     6 aa      1.80255        -1.04755        0.514884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91075574     iterations=    12 aa      1.30602        0.881563        0.766018    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84281875     iterations=    16 aa     0.222734       -0.935108        -1.02578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44664434     iterations=    20 aa     0.965612        -1.96174       -0.357334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40424676     iterations=    12 aa    -0.542333        0.658055        0.899002E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44664434     iterations=    14 aa     -1.11899       -0.722057         2.45674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33134602     iterations=    16 aa     -1.64246        -1.31511       -0.210236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82070268     iterations=    12 aa     -2.95470       -0.231404       -0.971854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52354121     iterations=    17 aa     -1.02079       -0.173056        -1.09837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07784364     iterations=     8 aa    -0.895004E-02    0.302623       -0.375562E-04
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84281875     iterations=    10 aa     -2.25942        -1.36954         1.26383    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84281875     iterations=    12 aa      1.04370         2.34444        -1.18155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52354121     iterations=     6 aa      1.84026         1.15546       -0.238200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10272282     iterations=     9 aa      2.16315        0.498739        -1.01441    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52354121     iterations=    15 aa      1.17266         1.83245        0.267929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88994974     iterations=     9 aa      1.17376        0.693308        -1.14540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33134602     iterations=     8 aa      1.03966        0.335282       -0.972118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14726771     iterations=     8 aa     0.562358        -3.02066       -0.998495E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25900870     iterations=    13 aa     0.904157       -0.914880        -2.81246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25900870     iterations=    10 aa     0.538347        0.671135        0.266627    
guidesymopt> BEST orientation guidesym value     -20.84281875     for aa     -2.259421669        -1.369537579         1.263827137     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7662766     RMS=    0.6861697544E-02
guidesymcheck> mean and sd:         0.4290946951        0.3072848022 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4234362780        0.3169853748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6816838947        2.4696692941       -3.2838799890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57708 E=    -120.535557334494     steps=   67 RMS= 0.65485E-02 Markov E=    -120.766276572821     t=     3481.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57709 E=    -120.765058386867     steps=   85 RMS= 0.58469E-02 Markov E=    -120.766276572821     t=     3481.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57710 E=    -119.418043340041     steps=  110 RMS= 0.74883E-02 Markov E=    -120.765058386867     t=     3481.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57711 E=    -120.627376875576     steps=   93 RMS= 0.67124E-02 Markov E=    -120.765058386867     t=     3481.3
guidesymopt> initial guidesym value for identity orientation=    -20.50237526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51754838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36937167     iterations=    10 aa    -0.127402E-01   -0.450269        -2.23688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14508242     iterations=    13 aa      1.99362         1.89872       -0.386700    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75198471     iterations=    19 aa    -0.436596         2.36489         1.06372    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.52039743     iterations=     8 aa     -1.68519         1.43703        0.849921E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52039743     iterations=    20 aa    -0.355589        -1.07523        -2.02380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44697264     iterations=     9 aa      1.27555         1.24570         1.23872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36489737     iterations=     7 aa    -0.332063        -1.29463        -1.23684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50775742     iterations=     6 aa     0.905285        -2.80954        0.317657E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50775742     iterations=    11 aa      3.07566       -0.170971        0.285340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65410772     iterations=    21 aa      1.40509        -2.11684         1.31860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50775742     iterations=    15 aa     -1.49609        -2.59172       -0.189422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65410772     iterations=    19 aa    -0.550699        -2.12016        0.500558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94249166     iterations=     8 aa    -0.580287        0.829905       -0.164443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94249166     iterations=    11 aa     -1.17812       -0.165917         1.82008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36937167     iterations=    18 aa    -0.392743         2.87884       -0.437013    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.52039743     iterations=     7 aa      1.06652        0.251108         1.85832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94249166     iterations=    14 aa      1.34056        -1.65561       -0.231287E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51754838     iterations=    13 aa    -0.838252         3.00407       -0.421077E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41587182     iterations=    10 aa      1.62947       -0.715832         1.85280    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.52039743     iterations=    15 aa     0.507026       -0.785525       -0.398111    
guidesymopt> BEST orientation guidesym value     -21.52039743     for aa     -1.685191879         1.437031677        0.8499209069E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6273769     RMS=    0.6712379464E-02
guidesymcheck> mean and sd:         0.3948104714        0.3152623755 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3823090663        0.3135251566 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7036607297        2.6169476951       -3.7686914615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57712 E=    -120.685094799613     steps=   73 RMS= 0.66059E-02 Markov E=    -120.627376875576     t=     3481.3
guidesymopt> initial guidesym value for identity orientation=    -20.50858164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51993414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27635091     iterations=    15 aa    -0.749997        -1.70198         1.41709    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51993414     iterations=    17 aa     -2.79163        -1.41937        0.372806E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.45647909     iterations=    14 aa    -0.213536        -1.06056        -1.83273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38933029     iterations=    12 aa     -1.74308        0.985566        0.788036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66091024     iterations=    15 aa    -0.455945       -0.862093        0.568494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46275846     iterations=    13 aa      1.32621       -0.121893        0.266024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66091024     iterations=    10 aa    -0.626939         2.36045         1.10700    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90764316     iterations=    10 aa     -1.23378       -0.554411         2.33372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71287768     iterations=    12 aa     -2.24280         1.12346        -1.12047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90764316     iterations=     9 aa     -1.22459       -0.753719         2.54377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66091024     iterations=    18 aa     -1.31602         2.24558         1.31569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32059090     iterations=    13 aa     0.882559E-01     1.60799       -0.280342E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90764316     iterations=    11 aa    -0.243411         1.02561       -0.808463    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.45647909     iterations=    11 aa     -2.34318        0.768433E-01    0.782988    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45647909     iterations=    24 aa      1.05609        0.267070         1.86951    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45647909     iterations=     8 aa     0.605068E-01    -1.00315        -1.36480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66091024     iterations=    11 aa      2.24139        -1.28467        -1.29583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39664201     iterations=    16 aa      1.51056        0.597449        0.664940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45561649     iterations=    15 aa    -0.256169       -0.916478E-01     2.96532    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.45647909     iterations=    13 aa    -0.571965        -1.06839        -2.34754    
guidesymopt> BEST orientation guidesym value     -21.45647909     for aa    -0.5719654848        -1.068387614        -2.347537757     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6850948     RMS=    0.6605901915E-02
guidesymcheck> mean and sd:         0.3754488446        0.2922065729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.5124391390        1.5124391390       -3.7505315494
guidesymcheck> mean and sd:         0.3915002005        0.3047158911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57713 E=    -119.075009116493     steps=  102 RMS= 0.78612E-02 Markov E=    -120.685094799613     t=     3481.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57714 E=    -120.725794920296     steps=   58 RMS= 0.64932E-02 Markov E=    -120.685094799613     t=     3481.5
guidesymopt> initial guidesym value for identity orientation=    -20.55093148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82292950    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41390143     iterations=    11 aa     0.102465       -0.986663        -1.28528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01450596     iterations=    16 aa     -1.17681       -0.195595         1.84488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55745350     iterations=    17 aa    -0.566255        -3.09807        0.281414E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28867411     iterations=     6 aa    -0.815590         1.19824        -2.11143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48536782     iterations=     7 aa     -1.55836       -0.218505        0.286652    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.41390143     iterations=     9 aa     0.673373       -0.624793        0.443227E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29394952     iterations=     8 aa     -2.27685        0.997750        0.824879    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41390143     iterations=    29 aa      1.03490        0.118021         1.63065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22783666     iterations=     9 aa      1.59550         1.28359        -1.31873    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82292950     iterations=    12 aa    -0.783341       -0.544920       -0.321226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01450596     iterations=    17 aa     0.166149        -2.21968       -0.730925    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41390143     iterations=    12 aa      1.05872        0.380406         2.04447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39383390     iterations=    11 aa     -1.80626        0.835699        0.860297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43900183     iterations=    16 aa     -1.74348        0.160207        0.345615E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82292950     iterations=    16 aa    -0.390730       -0.888808        0.691523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82292950     iterations=    17 aa      2.17534        -1.53111        -1.34651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39383390     iterations=    13 aa      1.29695         1.78362        -1.43217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.01450596     iterations=    12 aa     0.501041        -2.12680       -0.557284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28665815     iterations=    14 aa     -1.34287        -1.05142        0.732121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24113867     iterations=     8 aa     0.769975         1.24296       -0.228536    
guidesymopt> BEST orientation guidesym value     -21.41390143     for aa      1.034897764        0.1180206219         1.630649270     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7257949     RMS=    0.6493164871E-02
guidesymcheck> mean and sd:         0.3776990134        0.2898361177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4189727920        1.4189727920       -3.6337067220
guidesymcheck> mean and sd:         0.4032008720        0.3203558455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57715 E=    -119.852011012149     steps=   76 RMS= 0.71236E-02 Markov E=    -120.725794920296     t=     3481.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57716 E=    -120.685791788459     steps=  134 RMS= 0.47103E-02 Markov E=    -120.725794920296     t=     3481.6
guidesymopt> initial guidesym value for identity orientation=    -20.58788035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59440975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06925060     iterations=    18 aa     -1.27426        -2.12528        -1.29034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40608969     iterations=    13 aa     -1.32974        0.938344E-01    -2.08245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59440975     iterations=    22 aa     0.196073        -3.14389        0.259299E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06925060     iterations=    15 aa     0.781213        -1.99749       -0.346781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59440975     iterations=    21 aa      3.10199        0.585836       -0.165598E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45229681     iterations=    11 aa     0.317404       -0.897823       -0.854470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06925060     iterations=    22 aa      2.36985        0.581269         1.23748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87751024     iterations=    12 aa     0.621012         2.15853        0.553678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83791768     iterations=    14 aa     -2.16458       -0.625343       -0.415929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40608969     iterations=     9 aa    -0.454577       -0.967209        0.406227E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72832211     iterations=    20 aa    -0.725780         1.09006         2.31813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40608969     iterations=     7 aa     -1.15930       -0.301359        -1.52699    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45229681     iterations=    10 aa     -1.34725         1.77180       -0.165958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11252368     iterations=     9 aa     0.112827         2.67051        0.616523E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11252368     iterations=    18 aa     0.132111       -0.465407        0.814789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06925060     iterations=    20 aa      1.88483         2.24691         1.59947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87751024     iterations=    12 aa     -1.06614        0.613250E-01    -1.55573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83791768     iterations=     8 aa     0.575672        0.729735        0.446000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06925060     iterations=    11 aa      1.53425        -1.47651        0.162372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72832211     iterations=    19 aa    -0.173996         1.10825         1.57054    
guidesymopt> BEST orientation guidesym value     -21.45229681     for aa     0.3174043170       -0.8978230114       -0.8544695454     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6857918     RMS=    0.4710258694E-02
guidesymcheck> mean and sd:         0.3756519344        0.2899669449 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4779052630        1.4779052630       -3.7507245240
guidesymcheck> mean and sd:         0.3912058717        0.3033919431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57717 E=    -118.984763979364     steps=   70 RMS= 0.75398E-02 Markov E=    -120.685791788459     t=     3481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57718 E=    -120.669442738303     steps=   71 RMS= 0.59902E-02 Markov E=    -120.685791788459     t=     3481.7
guidesymopt> initial guidesym value for identity orientation=    -20.58384866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61106188    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87953723     iterations=    18 aa     -1.87427        -1.23024       -0.730067E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99739221     iterations=    10 aa     0.476922        -2.10881       -0.509770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61106188     iterations=    20 aa      1.73887        -2.66398       -0.210668E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65161092     iterations=    11 aa      1.34899        0.251546        0.733600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93502073     iterations=    11 aa    -0.520472         2.36341         1.04343    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.60190923     iterations=    18 aa     0.950702       -0.162324         1.10039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65161092     iterations=     7 aa     -1.81749        0.487697E-01    0.317861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67004789     iterations=    16 aa     0.915689        0.426525       -0.796476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52326731     iterations=    17 aa      1.93769         1.24243         1.82509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52622245     iterations=    11 aa      1.00950        -1.43337        -1.78015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93502073     iterations=    13 aa     -1.09797        0.269820        -1.88930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99739221     iterations=    16 aa     -1.23129        -2.12554        -1.27503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37605379     iterations=    15 aa     0.426927         1.28644       -0.589695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52622245     iterations=     6 aa     -1.68781        0.276505       -0.506924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42230046     iterations=     8 aa     -1.54930       -0.363208        0.473403    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.60190923     iterations=    29 aa    -0.946059         2.05382       -0.407393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52622245     iterations=     7 aa     0.949731         1.26026         1.20402    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.60190923     iterations=    14 aa     -2.38685       -0.227499        0.889666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65161092     iterations=     9 aa     0.433418        -1.50655        -1.71566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61106188     iterations=    18 aa      1.85661         2.50122       -0.509257E-01
guidesymopt> BEST orientation guidesym value     -21.60190923     for aa    -0.9460588101         2.053820164       -0.4073925570     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6694427     RMS=    0.5990160416E-02
guidesymcheck> mean and sd:         0.3759728280        0.3078671995 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3635893191        0.3424341075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.2188847746        2.9333386667       -3.7995878522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57719 E=    -120.843942383716     steps=  170 RMS= 0.61051E-02 Markov E=    -120.669442738303     t=     3481.9
guidesymopt> initial guidesym value for identity orientation=    -20.48110441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66635683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70861950     iterations=    12 aa      1.16495        -1.07371         2.78418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69234105     iterations=    18 aa      2.41108       -0.420370        -1.10628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84006367     iterations=    16 aa    -0.728852        -2.16291        -1.07504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34283885     iterations=    10 aa     0.881925         1.42228       -0.791573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77675645     iterations=    31 aa     -2.45102        0.162080        -1.13521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77675645     iterations=    19 aa    -0.798822        0.951100         2.25587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20826861     iterations=    14 aa      2.14146        -1.35880       -0.566741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34283885     iterations=     6 aa    -0.780558         1.48206        0.801299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69234105     iterations=    15 aa      1.95796         1.04595       -0.442869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77675645     iterations=    10 aa    -0.935278        -1.97056        0.123207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84006367     iterations=    13 aa    -0.623148        0.862843        0.419807E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.66635683     iterations=    10 aa     -2.28856        0.276510        0.679812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77675645     iterations=    10 aa     -2.47169        0.902446        -1.34709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84006367     iterations=    10 aa     0.170411        -2.13386       -0.629042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70861950     iterations=    16 aa     -1.02912       -0.309866       -0.902977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70861950     iterations=    11 aa     0.985462E-01    -1.15912         1.55696    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.66635683     iterations=     7 aa     0.686811E-01    -1.01158        -1.38534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28200297     iterations=    10 aa    -0.534065         1.69327        -1.66823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84006367     iterations=    13 aa     0.473609        -2.05604       -0.455978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59435443     iterations=    15 aa     0.393726        -2.35080         1.00992    
guidesymopt> BEST orientation guidesym value     -21.66635683     for aa    -0.8201116887        -1.054717506        -2.663044905     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8439424     RMS=    0.6105135676E-02
guidesymcheck> mean and sd:         0.3343853070        0.2742951388 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3523894965        0.2976749041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57720 E=    -120.918750065415     steps=   80 RMS= 0.76475E-02 Markov E=    -120.843942383716     t=     3482.0
guidesymopt> initial guidesym value for identity orientation=    -20.53950604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82371865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22620592     iterations=    14 aa     -1.77477        -2.23323       -0.477387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54636711     iterations=    18 aa     0.275941        -1.64774        -1.91521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25779081     iterations=     9 aa     0.143360E-01     1.36801       -0.335141E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.64246858     iterations=     8 aa     -2.33409        0.112731        0.749457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84217908     iterations=    14 aa     -1.42890       -0.283284         2.18009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04028198     iterations=     8 aa    -0.181513       -0.415494       -0.681010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74208439     iterations=    21 aa     0.723290E-01    -2.32681       -0.923288    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.64246858     iterations=    14 aa      1.02633        0.702050         2.45768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72748736     iterations=     8 aa    -0.367611        -2.25727        0.687446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54636711     iterations=    15 aa      1.35500       -0.129646        0.215754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59694259     iterations=    12 aa      1.32808         2.88154        0.108457    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74208439     iterations=    11 aa    -0.344188        0.962215       -0.968168    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64246858     iterations=    11 aa      1.01726        0.754639         2.52265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59694259     iterations=    14 aa     0.709241         3.10671        0.957171E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66836485     iterations=    11 aa    -0.479134         1.06736         2.47653    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.64246858     iterations=    13 aa     -2.20860        0.568073        0.543042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82371865     iterations=    17 aa    -0.801209        -1.98647        0.208800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75974205     iterations=    16 aa     -1.11182       -0.284509E-01    -1.30990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65253492     iterations=    12 aa      2.01849         1.04162       -0.509933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59694259     iterations=     9 aa      3.08863       -0.100467        0.882566E-01
guidesymopt> BEST orientation guidesym value     -21.64246858     for aa      1.026326077        0.7020498118         2.457675373     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9187501     RMS=    0.7647476536E-02
guidesymcheck> mean and sd:         0.3504830268        0.2884472347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3638408048        0.3127704914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3317751876        2.5208558322       -3.6999980382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57721 E=    -119.510444311643     steps=   86 RMS= 0.73619E-02 Markov E=    -120.918750065415     t=     3482.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57722 E=    -121.158991375855     steps=  151 RMS= 0.67576E-02 Markov E=    -120.918750065415     t=     3482.1
guidesymopt> initial guidesym value for identity orientation=    -20.48090197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39438691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51926468     iterations=     8 aa    -0.808785        0.415007        -1.79793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53232401     iterations=     7 aa      2.33758        0.795985         1.57645    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39438691     iterations=    11 aa     0.301672         2.40837       -0.980694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51926468     iterations=    14 aa    -0.820433        0.622396E-01    -1.05299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46497967     iterations=    16 aa    -0.583083        -2.32949        -1.06337    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39438691     iterations=    16 aa    -0.591030        -1.08115        -2.40581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16250189     iterations=    11 aa      1.65246       -0.794534        0.984056    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39438691     iterations=    41 aa     -1.32374       -0.910500        -3.15406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26830912     iterations=     9 aa     0.890326         2.05932         1.07584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50863867     iterations=     8 aa      3.10302        0.104313       -0.453763E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46497967     iterations=    19 aa      1.62408        -1.44153        0.110325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89059035     iterations=    18 aa    -0.821568       -0.668730       -0.113797    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71433013     iterations=    10 aa      1.00855        -2.16138         1.08221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47655932     iterations=     8 aa     0.974779       -0.901354        -2.55875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89059035     iterations=    14 aa      2.11737        0.402364       -0.667951    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44189509     iterations=    16 aa      2.13140        0.759300       -0.872057    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39438691     iterations=    12 aa      1.03375        0.654654         2.37973    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39438691     iterations=    14 aa     -2.12769        0.751247        0.442983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24192809     iterations=     6 aa     0.942718E-01   -0.444084        -1.50006    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47655932     iterations=    13 aa      1.01809       -0.725536        -2.34519    
guidesymopt> BEST orientation guidesym value     -21.39438691     for aa      1.033748491        0.6546538196         2.379734621     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1589914     RMS=    0.6757600098E-02
guidesymcheck> mean and sd:         0.3881709224        0.4067787229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.7090180460        2.7090180460       -3.6857167137
guidesymcheck> mean and sd:         0.3867946205        0.3831255872 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.4596239727        5.1686420187       -3.6857167137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57723 E=    -121.108248871847     steps=   65 RMS= 0.73957E-02 Markov E=    -121.158991375855     t=     3482.2
guidesymopt> initial guidesym value for identity orientation=    -20.45015338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76973629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49677324     iterations=     9 aa    -0.506992         1.01259       -0.164736    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76973629     iterations=    12 aa     -1.57580        -1.46628       -0.263999    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76973629     iterations=    18 aa    -0.183369         1.08145         1.38652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44723219     iterations=    13 aa      1.13569         1.25857         1.46872    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76973629     iterations=    12 aa      1.05303        -2.15926         1.13872    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59276599     iterations=    14 aa     0.208299       -0.960377        -1.14416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16009909     iterations=    10 aa     -1.58502        -2.32713       -0.444225    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.59276599     iterations=    11 aa     0.449160       -0.827200       -0.621340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24158660     iterations=    15 aa     -1.64572        -1.00908       -0.960524    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92987157     iterations=     7 aa     -2.10773        -1.28388        -1.22148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49585877     iterations=     6 aa    -0.387336E-01    0.332607E-01    -2.03964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89825261     iterations=     9 aa      2.97220        0.167358       -0.470806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76973629     iterations=    23 aa     -2.26395       -0.374221       -0.910355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91449011     iterations=    13 aa    -0.915747         1.55221        -3.00611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49585877     iterations=    11 aa    -0.383267E-01   -0.190853E-01    0.303043    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59276599     iterations=     9 aa      1.01392        0.766211         2.50598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53870191     iterations=    13 aa      1.38416        -1.69354       -0.281177E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59276599     iterations=    16 aa      1.78431         2.13104        -1.38417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53870191     iterations=    11 aa    -0.866435        0.450407        0.702765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07202075     iterations=     6 aa      1.38213         1.45152        -1.66241    
guidesymopt> BEST orientation guidesym value     -21.59276599     for aa     0.4491595634       -0.8271999081       -0.6213399050     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1082489     RMS=    0.7395690992E-02
guidesymcheck> mean and sd:         0.3523055239        0.3108229014 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4241343422        1.4241343422       -3.4766976790
guidesymcheck> mean and sd:         0.3448413891        0.2892607143 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57724 E=    -121.159099644184     steps=   53 RMS= 0.60933E-02 Markov E=    -121.108248871847     t=     3482.3
guidesymopt> initial guidesym value for identity orientation=    -20.47953933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49106935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50506748     iterations=    12 aa     -1.73438        -1.35751       -0.106398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50518695     iterations=    14 aa    -0.324795E-01    0.926867E-02   -0.860955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50506748     iterations=    11 aa     -1.26217        -1.81382        0.227321    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.49106935     iterations=     9 aa      1.00722        0.179290E-01     1.38643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49956224     iterations=     6 aa    -0.881722        0.618235        0.518462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50518695     iterations=    11 aa      3.00376        0.802224        0.550946E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92968844     iterations=    12 aa    -0.264049        -1.09052         1.06100    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.49106935     iterations=    13 aa     0.490158E-01     2.38888       -0.896363    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49956224     iterations=    10 aa      1.92017       -0.912817        0.549330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92968844     iterations=    17 aa     -1.18888        0.700129        -2.24485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42322314     iterations=    14 aa     -1.57101       -0.717280        0.756161    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.49106935     iterations=    22 aa     -2.33481        0.538635E-01    0.755190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42322314     iterations=    15 aa      1.37390       -0.587927       -0.531682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71680540     iterations=    22 aa    -0.161274         1.05851         1.30356    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.49106935     iterations=     9 aa    -0.649325        -1.08130        -2.49640    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49106935     iterations=    18 aa     -1.15195         1.92186       -0.325651    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.49106935     iterations=    22 aa    -0.621095         2.20662       -0.606776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52541951     iterations=    11 aa     0.218883         1.21761        -1.30280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50506748     iterations=    11 aa     0.673503        -2.38371         1.11539    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50518695     iterations=    11 aa    -0.166969E-01   -0.346880E-01     1.93910    
guidesymopt> BEST orientation guidesym value     -21.49106935     for aa     0.7493841699       -0.5379848362        0.2055786410     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1590996     RMS=    0.6093290114E-02
guidesymcheck> mean and sd:         0.3474467025        0.3023211401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.4650087461        1.4650087461       -3.4806022313
guidesymcheck> mean and sd:         0.3505780554        0.2890767016 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57725 E=    -121.100170069799     steps=   73 RMS= 0.68476E-02 Markov E=    -121.159099644184     t=     3482.4
guidesymopt> initial guidesym value for identity orientation=    -20.36224924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.60389071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84137396     iterations=     9 aa    -0.783839       -0.707155       -0.276194E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60467548     iterations=    22 aa     -1.25972        -2.20051        -1.23959    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25708761     iterations=     7 aa    -0.498960         1.58140        0.464700    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.60389071     iterations=    13 aa     -1.60929         1.52480       -0.294630E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18353354     iterations=     8 aa      1.44603        0.640661E-01    -2.37488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25542770     iterations=     8 aa     -2.16577        0.427905        -1.89037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79262403     iterations=    22 aa     -2.13539         1.86404        -1.57728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20216492     iterations=    15 aa     0.601387        0.211417        -2.83808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38967115     iterations=    10 aa    -0.308288         2.57908        0.633787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16173357     iterations=    10 aa     -1.54620         2.41988        -1.02698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60467548     iterations=    14 aa    -0.997706        -2.26472        -1.15673    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.60389071     iterations=    10 aa     -1.94008        -1.99050         1.38432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30913112     iterations=     8 aa     0.465473       -0.976630        0.430718E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79262403     iterations=    10 aa     0.196413        -2.22696        0.806604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42666791     iterations=     8 aa      1.38127        0.876274         1.07242    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.60389071     iterations=    13 aa      1.84918         2.10613        -1.39692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60467548     iterations=    13 aa    -0.289642        -2.32035       -0.893292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84137396     iterations=    26 aa     -1.19080        0.227960        -1.67748    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93603464     iterations=    11 aa     0.617767        0.891689        -1.31733    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.60389071     iterations=     9 aa     -2.01455        0.967515        0.312176    
guidesymopt> BEST orientation guidesym value     -21.60389071     for aa      1.849179690         2.106126299        -1.396919304     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1001701     RMS=    0.6847607385E-02
guidesymcheck> mean and sd:         0.3436636006        0.2892546588 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3576973108        0.3173413160 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.4172015074        1.8261717527       -3.4639218083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57726 E=    -121.107292813175     steps=   69 RMS= 0.73995E-02 Markov E=    -121.100170069799     t=     3482.4
guidesymopt> initial guidesym value for identity orientation=    -20.40092427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.57514728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74194220     iterations=    11 aa     -2.33358       -0.388098E-01    -1.04957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86732392     iterations=    10 aa    -0.241527E-01    -1.16275         1.43385    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.57514728     iterations=    18 aa     -2.27363        -1.16001         1.19769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86732392     iterations=    12 aa    -0.211837        -1.09915         1.13330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32629142     iterations=    14 aa     0.340500        -1.01956       -0.198433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74194220     iterations=     8 aa     0.344845        0.968695        0.496954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58691193     iterations=    12 aa      1.22260        -2.67186        -1.20063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21604900     iterations=    13 aa    -0.692713E-01    0.434706       -0.129499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42671681     iterations=    13 aa    -0.402368        -3.06749       -0.628974E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74194220     iterations=    13 aa     0.582276        -2.22841        0.980767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45801855     iterations=    12 aa     -1.47572        0.673000       -0.462122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19772525     iterations=    11 aa     0.717335       -0.431394E-01    -1.03051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74194220     iterations=    13 aa     -1.27593        -1.69970       -0.347465E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24141795     iterations=     7 aa      2.11776        0.332386        -1.99495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86732392     iterations=    15 aa    -0.964750E-01    -1.14110         1.32163    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.57514728     iterations=     8 aa     0.360985E-01    -1.03108        -1.47616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45801855     iterations=    37 aa    -0.303090         1.99290        -1.87672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74194220     iterations=    21 aa    -0.635463         1.08151         2.05155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39937192     iterations=    24 aa    -0.202356       -0.664703        0.713541    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.57514728     iterations=    11 aa      1.05717        0.333599         1.90233    
guidesymopt> BEST orientation guidesym value     -21.57514728     for aa     0.4287043040       -0.8492449977       -0.6840259233     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1072928     RMS=    0.7399529984E-02
guidesymcheck> mean and sd:         0.3635024183        0.3225910212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.5375317334        1.5375317334       -3.4690696042
guidesymcheck> mean and sd:         0.3523637228        0.2941324776 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57727 E=    -119.262522257090     steps=   86 RMS= 0.73165E-02 Markov E=    -121.107292813175     t=     3482.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57728 E=    -119.996839692763     steps=   98 RMS= 0.71415E-02 Markov E=    -121.107292813175     t=     3482.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57729 E=    -119.627706101975     steps=  118 RMS= 0.66276E-02 Markov E=    -121.107292813175     t=     3482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57730 E=    -119.192651005483     steps=  124 RMS= 0.59294E-02 Markov E=    -121.107292813175     t=     3482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57731 E=    -120.994320821344     steps=  143 RMS= 0.73113E-02 Markov E=    -121.107292813175     t=     3482.8
guidesymopt> initial guidesym value for identity orientation=    -20.07591272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46967090    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.46967090     iterations=     8 aa     -2.37106       -0.419004        0.954913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23360259     iterations=    18 aa     -1.74877        0.161113        0.242755    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14373298     iterations=    16 aa     -1.37582         2.80355       -0.223128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15659643     iterations=    13 aa     0.451414E-02    0.440370       -0.225209    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.46967090     iterations=    24 aa     0.589557       -0.719371       -0.264895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70392213     iterations=     9 aa      2.34704        0.289887E-01    0.958149    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.46967090     iterations=     5 aa      1.03560        0.119213         1.57491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02564042     iterations=     7 aa     -1.66038         1.97916        0.698081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35385211     iterations=     5 aa     -1.49661        0.860010E-01   -0.268300    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.46967090     iterations=    11 aa    -0.851143         2.09210       -0.483990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20931520     iterations=    13 aa    -0.354924E-01     1.65219        0.383162E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53424686     iterations=    12 aa     0.958369        0.405822       -0.670507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70392213     iterations=    12 aa      1.01167        -1.92884       -0.252666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51576078     iterations=    20 aa     -1.03903        0.205176        -2.01511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73521644     iterations=    10 aa     0.940649        0.474314        -1.01831    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25390549     iterations=    11 aa      1.01956         1.77683         1.80662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53836281     iterations=    12 aa    -0.388391         1.40389         1.97866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73521644     iterations=    10 aa     0.859280        -2.17452         1.02125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70392213     iterations=    11 aa      1.92533        -1.05859        0.414857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35843539     iterations=     7 aa      2.19216       -0.890539         2.00232    
guidesymopt> BEST orientation guidesym value     -21.46967090     for aa     0.6938377158       -0.6149883922        0.2998517364E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9943208     RMS=    0.7311282310E-02
guidesymcheck> mean and sd:         0.3307695544        0.2743426868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3448851205        1.3448851205       -3.6099441894
guidesymcheck> mean and sd:         0.3419102382        0.2951079803 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.2561702345        1.5033294717       -2.5162326062
      48        1.2902262086        1.4806172467       -3.8441554225
guidesymcheck> suggest replacing atom       48 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57732 E=     -120.4519645353 steps=   51 RMS= 0.67491E-02                               t=     3482.9
guidesymcheck> suggest replacing atom       32 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57733 E=     -120.3946853372 steps=   59 RMS= 0.58534E-02                               t=     3482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57734 E=    -119.762901458792     steps=  106 RMS= 0.75206E-02 Markov E=    -120.994320821344     t=     3483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57735 E=    -120.464476659840     steps=   70 RMS= 0.45836E-02 Markov E=    -120.994320821344     t=     3483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57736 E=    -120.503113727286     steps=  102 RMS= 0.79462E-02 Markov E=    -120.994320821344     t=     3483.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57737 E=    -120.268394262383     steps=   86 RMS= 0.74992E-02 Markov E=    -120.994320821344     t=     3483.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57738 E=    -119.885238672371     steps=   87 RMS= 0.72173E-02 Markov E=    -120.994320821344     t=     3483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57739 E=    -120.342607706633     steps=   70 RMS= 0.75306E-02 Markov E=    -120.994320821344     t=     3483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57740 E=    -119.124068894162     steps=   83 RMS= 0.61599E-02 Markov E=    -120.994320821344     t=     3483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57741 E=    -120.052947499320     steps=  119 RMS= 0.69070E-02 Markov E=    -120.994320821344     t=     3483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57742 E=    -120.420217678751     steps=  153 RMS= 0.79492E-02 Markov E=    -120.994320821344     t=     3483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57743 E=    -119.237243100866     steps=  100 RMS= 0.64982E-02 Markov E=    -120.994320821344     t=     3483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57744 E=    -119.547732235900     steps=  139 RMS= 0.78304E-02 Markov E=    -120.994320821344     t=     3483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57745 E=    -120.557387876058     steps=   78 RMS= 0.68583E-02 Markov E=    -120.994320821344     t=     3483.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57746 E=    -120.262744137514     steps=   68 RMS= 0.63267E-02 Markov E=    -120.994320821344     t=     3483.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57747 E=    -119.103545536044     steps=  124 RMS= 0.72944E-02 Markov E=    -120.994320821344     t=     3483.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57748 E=    -119.837224694383     steps=   99 RMS= 0.69623E-02 Markov E=    -120.994320821344     t=     3483.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57749 E=    -119.836977946551     steps=  203 RMS= 0.79066E-02 Markov E=    -120.994320821344     t=     3483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57750 E=    -119.772138172713     steps=  169 RMS= 0.74829E-02 Markov E=    -120.994320821344     t=     3483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57751 E=    -120.925969876070     steps=   70 RMS= 0.78682E-02 Markov E=    -120.994320821344     t=     3484.0
guidesymopt> initial guidesym value for identity orientation=    -20.13243645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80429802    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55440204     iterations=    12 aa     0.275774E-01     2.37257       -0.875702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47167426     iterations=     7 aa      1.66858        0.170491        -1.74994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10175447     iterations=     8 aa     0.468776        0.535501         1.57622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14631830     iterations=    11 aa     0.481747         3.17244       -0.239769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80429802     iterations=    19 aa    -0.944949        0.393512        0.820737    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38528281     iterations=    13 aa     -1.43261       -0.956436        -1.54129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10517224     iterations=     8 aa     -1.09823        -1.04218        -1.77181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64418059     iterations=    18 aa    -0.265296         1.15952         1.69036    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.55440204     iterations=     8 aa      1.04105        0.136363         1.62168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38528281     iterations=    25 aa      2.00435        0.535703        -1.87113    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.55440204     iterations=    10 aa     -1.99822        0.997378        0.317759    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.55440204     iterations=     9 aa     0.523207       -0.774100       -0.416729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10175447     iterations=    14 aa     0.392808       -0.664858        -2.05481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09949434     iterations=     9 aa      2.15317        -1.39291       -0.608778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34583592     iterations=     6 aa     -1.52519        0.661511        -2.63593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15350216     iterations=    15 aa      3.10055       -0.135122        0.274945E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89862877     iterations=    12 aa     0.640956        -2.76630       -0.600951    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.55440204     iterations=    24 aa     -1.56865         1.56366       -0.356055E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54499012     iterations=     9 aa    -0.652411       -0.574387       -0.240049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38528281     iterations=     8 aa     -1.24222         1.27032         1.15267    
guidesymopt> BEST orientation guidesym value     -21.55440204     for aa     0.5232071972       -0.7741000959       -0.4167292299     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9259699     RMS=    0.7868234438E-02
guidesymcheck> mean and sd:         0.3544467474        0.3487493168 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.1175566912        2.1175566912       -3.7303701571
guidesymcheck> mean and sd:         0.3813865677        0.4524352864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        3.1103895723        5.2279462635       -3.7303701571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57752 E=    -120.376604526712     steps=  100 RMS= 0.71061E-02 Markov E=    -120.925969876070     t=     3484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57753 E=    -120.797799814451     steps=   63 RMS= 0.58099E-02 Markov E=    -120.925969876070     t=     3484.1
guidesymopt> initial guidesym value for identity orientation=    -20.25770908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37803328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42425112     iterations=     9 aa    -0.223093       -0.873291       -0.933745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31676248     iterations=     7 aa      1.74902        0.697630       -0.598778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79944882     iterations=     8 aa     0.465884         1.00155        -1.95420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84049488     iterations=     8 aa     0.372451E-01     1.11169         1.31033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68305765     iterations=    19 aa      1.62097        0.409000        0.405261    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37803328     iterations=    13 aa    -0.842872         2.07942       -0.443493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40657603     iterations=     9 aa      1.96167       -0.753929       -0.856647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84049488     iterations=    10 aa     -1.39531        -1.59254        0.454202E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53924801     iterations=     8 aa    -0.778712       -0.162874       -0.463685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79944882     iterations=    19 aa     -1.05139        0.247697E-01     1.68701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23664323     iterations=    18 aa    -0.676945        0.161273       -0.686716    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37803328     iterations=    13 aa     -1.49161         1.62764       -0.511395E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17525298     iterations=    11 aa    -0.281167       -0.635252       -0.751463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84049488     iterations=    15 aa     0.482657        0.917276        0.497400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60958716     iterations=    15 aa    -0.511766       -0.775157        0.428203    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.37803328     iterations=    14 aa      1.02712       -0.119117E-01     1.41974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79944882     iterations=    11 aa    -0.249909E-01    0.973405        -1.11924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.37803328     iterations=    18 aa     0.877040         2.35630        -1.15447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37933650     iterations=    12 aa      1.63781        0.907726        -1.58873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32708183     iterations=    12 aa     0.576759E-01    0.395671E-01    -1.61297    
guidesymopt> BEST orientation guidesym value     -21.37803328     for aa    -0.8428723942         2.079420386       -0.4434931562     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7977998     RMS=    0.5809918159E-02
guidesymcheck> mean and sd:         0.4254531777        0.4329997196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.6835443866        2.6835443866       -3.4754957278
guidesymcheck> mean and sd:         0.3778224745        0.3274147101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6631633723        2.1757752453       -3.4450199907
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57754 E=    -119.639075299254     steps=   77 RMS= 0.79466E-02 Markov E=    -120.797799814451     t=     3484.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57755 E=    -121.444447357039     steps=  126 RMS= 0.59629E-02 Markov E=    -120.797799814451     t=     3484.3
guidesymopt> initial guidesym value for identity orientation=    -19.96021935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41121165    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13451955     iterations=    14 aa      1.59636         1.01543       -0.817710    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41121165     iterations=     6 aa      1.29845       -0.501648        -2.49043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05073525     iterations=    12 aa     -3.00718        0.620108        0.115644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21987290     iterations=    22 aa      1.58266        0.180672         2.18372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05073525     iterations=    11 aa     0.136359        0.616091E-01     2.90977    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66845305     iterations=    12 aa    -0.943535        0.384457        0.770315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21987290     iterations=    23 aa     0.888726         1.87901        -1.07330    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75186763     iterations=     8 aa      1.11187        0.203957E-01     1.57940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31375494     iterations=     8 aa     0.929140        0.451815         1.40985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42183192     iterations=     6 aa    -0.622329        -1.96243         2.26392    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66845305     iterations=    11 aa     0.313081         1.13271        -1.86680    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75186763     iterations=    11 aa    -0.277963         2.21918       -0.674680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26340677     iterations=     9 aa     0.227137        -1.51049         1.86002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68936543     iterations=    12 aa     -1.03651         2.31679         1.21123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66845305     iterations=    22 aa     -1.52316        -2.12956        -1.39049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26059051     iterations=    12 aa     0.910738         1.33079       -0.910693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68936543     iterations=     9 aa    -0.524777       -0.793609        0.365281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66845305     iterations=    23 aa     -1.12560       -0.121396         1.66051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25282328     iterations=     9 aa     0.977204        0.303694       -0.397811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35053659     iterations=    10 aa     0.889696        0.203147       -0.858367    
guidesymopt> BEST orientation guidesym value     -20.75186763     for aa      1.111870757        0.2039570138E-01     1.579396807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4444474     RMS=    0.5962901849E-02
guidesymcheck> mean and sd:         0.4438936029        0.3412896597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5768159626        1.5768159626       -3.4207887991
guidesymcheck> mean and sd:         0.4424101048        0.4005979924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.6198455954        2.8576685176       -3.3646111546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57756 E=    -120.610729750587     steps=  171 RMS= 0.66216E-02 Markov E=    -121.444447357039     t=     3484.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57757 E=    -121.468429680889     steps=   94 RMS= 0.64417E-02 Markov E=    -121.444447357039     t=     3484.5
guidesymopt> initial guidesym value for identity orientation=    -19.95143572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39810566    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52314474     iterations=    10 aa    -0.270844        0.568915       -0.755777    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52314474     iterations=    19 aa    -0.699086       -0.159118         1.85038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47629659     iterations=     7 aa     0.131048       -0.894980       -0.141058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28975577     iterations=    13 aa     -1.34192        -1.23943        -1.03603    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25608380     iterations=    14 aa     -2.59779       -0.331907       -0.639102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48924041     iterations=    22 aa     0.935149        0.418251         1.36334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47629659     iterations=     9 aa     0.551760         2.21862       -0.497469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73302155     iterations=     9 aa    -0.698308         2.06157       -0.451687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65860586     iterations=    10 aa     0.242504         1.21761        -1.84545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39810566     iterations=     8 aa     0.717348        0.726697        -1.59277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30399896     iterations=     8 aa    -0.724255        0.369931       -0.109973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49505835     iterations=     8 aa     -1.28164         1.11440       -0.784617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71340037     iterations=    11 aa     -1.10846        0.418716        -2.11962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36548491     iterations=     9 aa     0.324699        -2.22937        0.852420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65860586     iterations=    17 aa    -0.141381         1.12583        -1.28298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71340037     iterations=    18 aa     0.310926         2.26041        0.689143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28975577     iterations=    10 aa     0.694515         1.28597       -0.623968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71340037     iterations=    12 aa      1.64568        -2.49604        -1.49899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03150171     iterations=    11 aa    -0.443351       -0.831790         1.96134    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47629659     iterations=    11 aa     -2.51057        0.466003         1.13920    
guidesymopt> BEST orientation guidesym value     -20.73302155     for aa    -0.6983080828         2.061573339       -0.4516867634     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4684297     RMS=    0.6441685234E-02
guidesymcheck> mean and sd:         0.4761051990        0.4139057103 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.6642311793        2.6642311793       -3.3893750798
guidesymcheck> mean and sd:         0.4520863187        0.3158837476 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.4150587372        1.7549923296       -3.3752634771
      47        1.5144381670        2.5748902322       -3.4996598049
guidesymcheck> suggest replacing atom       47 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57758 E=     -121.0250226734 steps=   69 RMS= 0.77819E-02                               t=     3484.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57759 E=     -120.3602947932 steps=   60 RMS= 0.61342E-02                               t=     3484.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57760 E=    -119.978225452546     steps=  115 RMS= 0.70547E-02 Markov E=    -121.468429680889     t=     3484.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57761 E=    -119.427461175749     steps=  108 RMS= 0.72967E-02 Markov E=    -121.468429680889     t=     3484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57762 E=    -119.428034285061     steps=  108 RMS= 0.70398E-02 Markov E=    -121.468429680889     t=     3484.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57763 E=    -121.415243886936     steps=   76 RMS= 0.77955E-02 Markov E=    -121.468429680889     t=     3484.8
guidesymopt> initial guidesym value for identity orientation=    -20.06706469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50326908    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52407394     iterations=     9 aa    -0.924924E-01    -1.25594        -2.41032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50263603     iterations=    11 aa     -1.60278        -1.72841        0.408195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41892487     iterations=     9 aa     0.233501        0.698266        0.748697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50326908     iterations=    14 aa     -1.00753        -1.91835        0.770854E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50326908     iterations=    11 aa    -0.528980E-01    -2.22861        0.594951    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55504533     iterations=     8 aa     0.455096        0.731827        -2.64941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53517821     iterations=    12 aa      1.20431         2.02901       -0.804155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67052652     iterations=    11 aa      2.24804        0.414665       -0.651776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37053157     iterations=    18 aa     0.470525        0.966474         1.04428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47707736     iterations=    13 aa     0.660860         2.23566         1.98664    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67052652     iterations=    12 aa    -0.931010         1.21497        -3.00042    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97240586     iterations=    18 aa     0.781345       -0.593763        0.327793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50326908     iterations=     6 aa     0.811840        0.583983       -0.727806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42176867     iterations=    10 aa      2.57742       -0.459463         1.24575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50263603     iterations=    10 aa     -1.36390         2.46302        -1.21965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42510432     iterations=    13 aa     0.142342         1.57694       -0.150814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55504533     iterations=    16 aa     0.244374        0.734204        -2.20884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55504533     iterations=     9 aa      2.43984       -0.772645        0.345742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09723075     iterations=     9 aa     0.785307         1.40033        -1.61784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47707736     iterations=    12 aa      1.74382        0.159672        0.467628    
guidesymopt> BEST orientation guidesym value     -20.97240586     for aa     0.7813445019       -0.5937625742        0.3277932682     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4152439     RMS=    0.7795492478E-02
guidesymcheck> mean and sd:         0.4351755932        0.3201066615 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.4145884534        1.4145884534       -3.0969728527
      28        1.4666889809        1.4666889809       -3.4327310757
      47        1.4837097146        1.4837097146       -3.5037547214
guidesymcheck> suggest replacing atom       47 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57764 E=     -120.7392490958 steps=   55 RMS= 0.63936E-02                               t=     3484.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57765 E=     -120.5817741956 steps=   47 RMS= 0.66256E-02                               t=     3484.9
guidesymcheck> mean and sd:         0.4381575676        0.3658597203 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.2045328622        2.3448216999       -3.4376059246
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57766 E=    -120.227902700496     steps=   85 RMS= 0.77784E-02 Markov E=    -121.415243886936     t=     3484.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57767 E=    -120.201648304779     steps=  125 RMS= 0.67630E-02 Markov E=    -121.415243886936     t=     3485.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57768 E=    -121.459160902121     steps=   68 RMS= 0.69475E-02 Markov E=    -121.415243886936     t=     3485.1
guidesymopt> initial guidesym value for identity orientation=    -19.67280783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39515422    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39515422     iterations=    14 aa    -0.391827        0.955637       -0.827987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24091533     iterations=    10 aa      1.14400       -0.996035       -0.895761    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39515422     iterations=    12 aa    -0.351809        0.978301       -0.907678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28027574     iterations=    17 aa     0.829748       -0.859101        -3.21957    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22425481     iterations=    10 aa     0.192953        0.796127        -2.12731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31846244     iterations=    12 aa     -2.30328        0.859993       -0.756124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04846727     iterations=     6 aa      2.07787        -1.73143        0.403019    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62020600     iterations=    15 aa      1.02410       -0.173924         1.19211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28027574     iterations=    10 aa    -0.918454        -2.27466        0.233940    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62020600     iterations=    11 aa     -1.09963         1.88372       -0.254908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32789036     iterations=     9 aa     0.841847       -0.417854       -0.304212    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33596693     iterations=    19 aa      2.35912       -0.696373        -1.12415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22425481     iterations=    12 aa    -0.733174       -0.648709E-01     1.50443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87750814     iterations=     8 aa    -0.115417       -0.238542         1.10947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39515422     iterations=    11 aa     -1.13116       -0.445475         1.98608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33596693     iterations=    10 aa      2.30632        -1.07707        -1.24308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18692525     iterations=    17 aa      2.60525        0.874832        -1.38189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19823114     iterations=     9 aa     -1.78843       -0.815266        -2.59084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24091533     iterations=     8 aa      1.33527       -0.607056       -0.428530    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62020600     iterations=    16 aa     0.642869       -0.728752       -0.527926E-01
guidesymopt> BEST orientation guidesym value     -20.62020600     for aa     -1.099629169         1.883723127       -0.2549080870     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4591609     RMS=    0.6947548379E-02
guidesymcheck> mean and sd:         0.4617769325        0.3866921588 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.3117144061        2.3117144061       -3.6542374374
guidesymcheck> mean and sd:         0.4614433207        0.3517850222 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.5236118776        2.8922004807       -3.1798194943
      20        1.9887478014        4.3004622075       -3.6542374374
guidesymcheck> suggest replacing atom       20 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57769 E=     -120.7734950219 steps=  190 RMS= 0.76617E-02                               t=     3485.2
guidesymcheck> suggest replacing atom       47 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      57770 E=     -120.6507299856 steps=   71 RMS= 0.77180E-02                               t=     3485.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57771 E=    -119.702282469628     steps=  102 RMS= 0.73337E-02 Markov E=    -121.459160902121     t=     3485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57772 E=    -120.209191073886     steps=  104 RMS= 0.67745E-02 Markov E=    -121.459160902121     t=     3485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57773 E=    -119.937160578729     steps=  108 RMS= 0.74857E-02 Markov E=    -121.459160902121     t=     3485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57774 E=    -121.430709710548     steps=  104 RMS= 0.79369E-02 Markov E=    -121.459160902121     t=     3485.5
guidesymopt> initial guidesym value for identity orientation=    -19.82637213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84444680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10280106     iterations=     8 aa    -0.706540        -1.26709        -1.60787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90490402     iterations=    11 aa     -1.71582       -0.724737        -1.23108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35398693     iterations=     8 aa      2.09346       -0.387222        -1.23579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08326902     iterations=     9 aa    -0.949613        -1.40182       -0.911856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26861477     iterations=    10 aa     -2.43080        -1.01438       -0.245405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58868782     iterations=    19 aa    -0.256540        -2.35339       -0.991501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82809929     iterations=    17 aa     0.590541E-02   -0.459691         2.33739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86169624     iterations=    11 aa     0.454348        -3.01848       -0.533161E-03
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26861477     iterations=    15 aa     0.203144        -2.74564        0.583547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58868782     iterations=    12 aa    -0.899418        0.408717        0.616451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58868782     iterations=    14 aa    -0.176578         1.01970        -1.16771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39338890     iterations=    11 aa     0.838113       -0.445260        -1.80393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21745276     iterations=    14 aa     -1.01872         2.06500         1.11073    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58868782     iterations=    13 aa      2.19547       -0.454262        0.625987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10280106     iterations=     8 aa     -1.05587        -1.15648        -1.97379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58868782     iterations=     8 aa     -1.08181        -2.30262        -1.27260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25516873     iterations=    11 aa    -0.729565        -1.08825        0.676886E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86169624     iterations=    20 aa     -3.13570        0.421596       -0.135298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93324797     iterations=     8 aa    -0.226672         2.27463         1.64949    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84444680     iterations=    12 aa     0.620914       -0.737093       -0.891669E-01
guidesymopt> BEST orientation guidesym value     -20.84444680     for aa     0.6209136692       -0.7370929833       -0.8916693612E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4307097     RMS=    0.7936855096E-02
guidesymcheck> mean and sd:         0.3974163753        0.2743496379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3836146249        1.3836146249       -3.3779041103
guidesymcheck> mean and sd:         0.4212990944        0.3067003892 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57775 E=    -121.401468044012     steps=   94 RMS= 0.70972E-02 Markov E=    -121.430709710548     t=     3485.5
guidesymopt> initial guidesym value for identity orientation=    -19.70606583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98554621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86165608     iterations=     7 aa     0.122143       -0.181825         1.39159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11590713     iterations=    17 aa     0.496933       -0.594282        -2.29502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02323252     iterations=     8 aa    -0.340169        0.347197        0.578640E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02323252     iterations=    11 aa     0.401292        0.555119        -2.72167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28051212     iterations=    14 aa      1.19079       -0.434643        -2.39484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05151642     iterations=    15 aa     0.321348        -2.17950         1.13492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90783294     iterations=     7 aa     -1.77475        0.665333       -0.609481    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98554621     iterations=    15 aa      1.10701        0.153232         1.80239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84847204     iterations=     8 aa    -0.773213        -1.20186        -1.75354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05151642     iterations=    24 aa     -2.01607       -0.470788       -0.710890    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98554621     iterations=    12 aa     -2.35751       -0.241466E-01    0.925878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01426641     iterations=    13 aa      1.04155       -0.950796         2.29469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52666783     iterations=    14 aa    -0.382484        0.959270       -0.800709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60067070     iterations=     6 aa      2.21552        0.233566         1.91435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28051212     iterations=    16 aa    -0.935832        0.911862         2.50272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86165608     iterations=     9 aa     0.718495         2.85247       -0.415239E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98554621     iterations=    22 aa     -2.39136       -0.331748         1.04409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02323252     iterations=     8 aa     0.129897        0.560974        -1.95399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72155028     iterations=     8 aa     0.343852         1.72026        0.247864E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12666296     iterations=     9 aa      1.79547        -2.41047        -1.41887    
guidesymopt> BEST orientation guidesym value     -20.98554621     for aa     -2.357505583       -0.2414660403E-01    0.9258784833     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4014680     RMS=    0.7097248663E-02
guidesymcheck> mean and sd:         0.3654983260        0.2513601309 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3484015573        0.2443660813 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.3517222927        2.4085830237       -3.3454811565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57776 E=    -121.401643784191     steps=  106 RMS= 0.59594E-02 Markov E=    -121.401468044012     t=     3485.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57777 E=    -121.414033513685     steps=   71 RMS= 0.70208E-02 Markov E=    -121.401643784191     t=     3485.7
guidesymopt> initial guidesym value for identity orientation=    -19.69028280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91159521    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41923124     iterations=    14 aa     -2.00987        -1.00570       -0.563254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90284033     iterations=     9 aa     -1.76205       -0.494447        0.378402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93313019     iterations=    11 aa    -0.395099        0.350934        0.252241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84666244     iterations=     8 aa     0.150159        -1.58953        0.129176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41923124     iterations=    18 aa     -1.36511        -1.71279       -0.828100E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51847700     iterations=    13 aa    -0.409522        0.948800       -0.806658    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91159521     iterations=    11 aa    -0.300579         2.25222       -0.657038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85559414     iterations=    14 aa     -1.48383       -0.957876       -0.769014    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51847700     iterations=    13 aa    -0.179433         1.06337        -1.24104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41923124     iterations=    16 aa    -0.649439        -2.11189        0.338183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01345670     iterations=    11 aa     -1.34940        -2.82310        0.851583    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91159521     iterations=    14 aa    -0.629782         2.14514       -0.494015    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91159521     iterations=    16 aa    -0.403142         2.22361       -0.607876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51847700     iterations=    16 aa     -1.52393        -2.18553        -1.45052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07292058     iterations=    13 aa     -2.19071        0.634614        0.164255E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91159521     iterations=    11 aa      1.12403        0.396008         2.14144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74785896     iterations=    18 aa      1.56515       -0.965324       -0.607713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41923124     iterations=    20 aa     -1.18649        -1.83979        0.302368E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24846032     iterations=    14 aa     -2.25318        -1.03138       -0.941625E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91159521     iterations=    13 aa     0.104647        -1.00570        -1.15083    
guidesymopt> BEST orientation guidesym value     -20.91159521     for aa      1.124026020        0.3960079120         2.141441958     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4140335     RMS=    0.7020759185E-02
guidesymcheck> mean and sd:         0.3682695857        0.2567596939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3162251343        1.3162251343       -3.4341887647
guidesymcheck> mean and sd:         0.3860001639        0.2726098444 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57778 E=    -121.444760713649     steps=   80 RMS= 0.61567E-02 Markov E=    -121.414033513685     t=     3485.8
guidesymopt> initial guidesym value for identity orientation=    -19.57517344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86907054    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86907054     iterations=    13 aa      1.03577       -0.137351         1.30006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44012232     iterations=    23 aa     -1.12739       -0.562306         2.08874    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86907054     iterations=     7 aa     -2.38311       -0.461187         1.09160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79828906     iterations=    17 aa     -1.88896        0.684101E-01     2.66237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79828906     iterations=    20 aa     -1.92754        0.206907E-02     2.70606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34291368     iterations=    24 aa     0.967932        0.250829        -1.24603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27753358     iterations=    23 aa     0.666588E-01    0.990510         1.82160    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86907054     iterations=    12 aa    -0.803724        -1.04903        -2.47902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44012232     iterations=    14 aa     -1.13239       -0.496283         2.00382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27753358     iterations=     6 aa    -0.516487        -2.39152        0.818772    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86907054     iterations=    13 aa     -1.73193         1.33140        0.211784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89489075     iterations=    17 aa     0.485513         1.25256         1.36011    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86907054     iterations=    19 aa     -1.85481        -2.24822         1.50885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27753358     iterations=     9 aa     -2.36687        0.294933       -0.651812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89189681     iterations=    15 aa     0.672792        0.560076        -3.03228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89311272     iterations=    16 aa     -1.52017         1.05744         2.02720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27753358     iterations=    12 aa    -0.102580         1.04828         2.11972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82543246     iterations=    15 aa     -1.25555         1.68722        -1.33492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78395970     iterations=     6 aa     0.779086        -1.01945        0.275268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84281639     iterations=    10 aa     0.810209        -1.43546        0.765670    
guidesymopt> BEST orientation guidesym value     -20.86907054     for aa     0.8435683818       -0.4975201499        0.5681594147     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4447607     RMS=    0.6156737926E-02
guidesymcheck> mean and sd:         0.3766194150        0.2846844130 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4671832226        1.4671832226       -3.5636144981
guidesymcheck> mean and sd:         0.3898032408        0.2768158234 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57779 E=    -121.413906010298     steps=   63 RMS= 0.58739E-02 Markov E=    -121.444760713649     t=     3485.8
guidesymopt> initial guidesym value for identity orientation=    -19.67328107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91820685    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91820685     iterations=     9 aa     -2.36612       -0.933412E-01    0.934687    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91820685     iterations=    18 aa     0.874435       -0.425524        0.704480    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03957322     iterations=     7 aa     -1.67589        -1.70834       -0.948126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56841282     iterations=    12 aa     -1.12393       -0.955466E-01     1.36378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91744875     iterations=     7 aa    -0.416265        0.348584        0.295551    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91820685     iterations=     7 aa     -2.30925        -1.20687         1.29762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43420376     iterations=     8 aa     -1.32719        0.760693         2.91245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76290829     iterations=    20 aa    -0.771311E-01   -0.429618         1.85094    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91744875     iterations=     9 aa    -0.286366E-01    -2.69563       -0.499965    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86740784     iterations=    22 aa    -0.487485        -1.55267       -0.486584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19736579     iterations=    13 aa    -0.967764         2.20459         1.11610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66115549     iterations=     9 aa    -0.842547         1.13485        0.654942    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91820685     iterations=    14 aa     -2.38714       -0.306159         1.01621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56841282     iterations=    17 aa      2.06456       -0.584674        0.467596    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91820685     iterations=    12 aa    -0.663633        -1.06037        -2.33923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56841282     iterations=    14 aa    -0.655977        0.805878       -0.394781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95628432     iterations=    11 aa     0.805182         1.46099         1.85019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95628432     iterations=     6 aa      1.36650        0.239835        0.420186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89242847     iterations=    13 aa     -1.72171        0.816539       -0.745707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81602086     iterations=    11 aa     0.626320        -2.06883        -1.53454    
guidesymopt> BEST orientation guidesym value     -20.91820685     for aa     -2.366123224       -0.9334121046E-01    0.9346871890     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4139060     RMS=    0.5873874684E-02
guidesymcheck> mean and sd:         0.3941728137        0.2752466380 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3764097332        0.2687816384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4420622696        2.6534818909       -3.4235191520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57780 E=    -121.533672371422     steps=  111 RMS= 0.73081E-02 Markov E=    -121.413906010298     t=     3485.9
guidesymopt> initial guidesym value for identity orientation=    -19.55133460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53069970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53069970     iterations=    13 aa     -1.02410       -0.930957         2.56383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71974925     iterations=    10 aa     -1.85459       -0.796529        -1.66387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27566999     iterations=     6 aa     -1.39587         1.84455         1.32705    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53069970     iterations=    12 aa     -1.05476       -0.807905         2.42561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77151675     iterations=    16 aa    -0.538144        -1.26428         1.25194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89227379     iterations=    12 aa      1.35551        0.377348        0.461165    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57495632     iterations=    10 aa     -2.27664        0.267020        0.808034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83632541     iterations=    15 aa     0.829699        -1.17318         1.40017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53069970     iterations=    14 aa     0.387506         1.17168        -2.13737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27566999     iterations=    13 aa    -0.765907       -0.854378       -0.463159    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22590380     iterations=    15 aa     0.379839        -2.44612        0.793471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02975807     iterations=    10 aa     -2.30883       -0.141837        0.381294    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57495632     iterations=     6 aa     -1.21093         1.80462       -0.152089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53069970     iterations=    12 aa      2.28413        0.860768E-01    0.826164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55108567     iterations=     9 aa    -0.326398E-01    0.627176        -2.38154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53069970     iterations=    11 aa      2.26414        0.898684         1.15094    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80448627     iterations=     9 aa      1.52611        0.549753        -1.17309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22590380     iterations=    13 aa     0.300797        0.774106        0.580078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09513527     iterations=    15 aa    -0.236091        -2.65527        0.517692    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27566999     iterations=    12 aa      1.24477         1.58421       -0.249739    
guidesymopt> BEST orientation guidesym value     -20.57495632     for aa     -2.276642162        0.2670199322        0.8080341961     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5336724     RMS=    0.7308061580E-02
guidesymcheck> mean and sd:         0.4566092126        0.3583394614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.2080545600        2.2080545600       -3.2376295041
guidesymcheck> mean and sd:         0.4304254221        0.3260967932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0930377791        4.3010923391       -3.2376295041
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57781 E=    -120.418625805050     steps=   83 RMS= 0.68058E-02 Markov E=    -121.533672371422     t=     3486.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57782 E=    -121.482682681885     steps=  139 RMS= 0.64411E-02 Markov E=    -121.533672371422     t=     3486.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57783 E=    -120.823692806624     steps=   64 RMS= 0.49152E-02 Markov E=    -121.533672371422     t=     3486.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57784 E=    -121.533357488442     steps=   73 RMS= 0.68425E-02 Markov E=    -121.533672371422     t=     3486.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57785 E=    -120.958977576507     steps=   82 RMS= 0.56842E-02 Markov E=    -121.533357488442     t=     3486.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57786 E=    -121.591276449614     steps=   89 RMS= 0.69642E-02 Markov E=    -121.533357488442     t=     3486.3
guidesymopt> initial guidesym value for identity orientation=    -19.74666537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74284545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60341074     iterations=    10 aa    -0.487100        0.828024       -0.601093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74284545     iterations=    18 aa    -0.655042        -1.10450        -2.31718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60341074     iterations=    11 aa    -0.954107        0.224347        0.890194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29328224     iterations=     8 aa     -1.47492        0.530892        -2.44237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38524839     iterations=    12 aa    -0.762881        -2.18394        0.428761    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74284545     iterations=    11 aa    -0.314807        -1.11675        -1.86807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96969427     iterations=    20 aa      1.46091        -1.81082        0.649913    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60341074     iterations=     9 aa     0.375795        -2.27585       -0.753543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38524839     iterations=    11 aa     0.994572       -0.130572        -1.76891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96029438     iterations=    13 aa      1.34994        0.185443        0.163658E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74500348     iterations=    11 aa     0.133136        -1.45278       -0.526839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99420618     iterations=     9 aa     -1.94239         1.10915         1.61264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11665868     iterations=     8 aa      2.71452        0.712354        -1.43867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83021561     iterations=     8 aa    -0.228311         2.13854        -1.52999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19116497     iterations=     8 aa     0.168525        -1.19599         1.94223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38524839     iterations=    11 aa     0.367978        0.799031        0.593698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11665868     iterations=    11 aa      2.27325         1.28961        -1.29955    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60341074     iterations=    10 aa     -1.84104        -2.11035        -1.43111    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74284545     iterations=    10 aa     0.209343        -1.00489        -1.00785    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74284545     iterations=     8 aa      1.37629         2.18524        -1.33175    
guidesymopt> BEST orientation guidesym value     -20.74284545     for aa    -0.6550417098        -1.104500779        -2.317177318     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5912764     RMS=    0.6964178324E-02
guidesymcheck> mean and sd:         0.4055780954        0.2513943239 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4393825624        0.3202307300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4784181809        1.7805179520       -3.3907635450
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57787 E=    -120.664913752186     steps=   94 RMS= 0.60922E-02 Markov E=    -121.591276449614     t=     3486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57788 E=    -120.773698141082     steps=   74 RMS= 0.59516E-02 Markov E=    -121.591276449614     t=     3486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57789 E=    -121.169781419579     steps=   83 RMS= 0.75612E-02 Markov E=    -121.591276449614     t=     3486.4
guidesymopt> initial guidesym value for identity orientation=    -19.94975110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07374969    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07374969     iterations=    13 aa     0.111903        -1.04644        -1.13993    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71985661     iterations=    12 aa     -1.94795        -1.28959       -0.294032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46031435     iterations=     8 aa     0.924483         1.65679        0.277640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15977996     iterations=    24 aa      1.24614        0.792108         1.02817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41149498     iterations=    10 aa    -0.798884       -0.603865       -0.277361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01991843     iterations=     9 aa      2.85947        0.484906         1.39171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66481235     iterations=    10 aa     -1.46920        -2.28195        -1.42875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81176916     iterations=     7 aa     0.351242E-01   -0.427570         1.54150    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07374969     iterations=    14 aa     0.175673        -1.02505        -1.02552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89851978     iterations=    10 aa      1.92245       -0.651965        -2.03038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66481235     iterations=    20 aa     0.201238         1.15949        -1.97652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71985661     iterations=    11 aa      1.18153        -2.33748         1.05008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66481235     iterations=    10 aa     0.174897        -2.32870       -0.921635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88527237     iterations=    11 aa     -1.80069        0.545234         1.25858    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07374969     iterations=    21 aa     -1.10529         1.85601       -0.224652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71985661     iterations=    10 aa      2.07504        -1.93579         1.23800    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07374969     iterations=    15 aa     0.889004E-01     2.28755       -0.860070    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15977996     iterations=    15 aa      1.29939       -0.578527       -0.599514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23599423     iterations=    11 aa      2.32126       -0.260272         1.82483    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15977996     iterations=     9 aa     -1.74224        0.109630       -0.779598E-02
guidesymopt> BEST orientation guidesym value     -21.07374969     for aa     0.1197630773        -1.043969258        -1.126031240     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1697814     RMS=    0.7561191305E-02
guidesymcheck> mean and sd:         0.3930544857        0.2651549259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4106355133        0.3063840402 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3569053639        1.8156854753       -3.3389137790
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57790 E=    -120.753387016486     steps=   76 RMS= 0.77221E-02 Markov E=    -121.169781419579     t=     3486.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57791 E=    -121.609549390251     steps=   68 RMS= 0.59759E-02 Markov E=    -121.169781419579     t=     3486.6
guidesymopt> initial guidesym value for identity orientation=    -19.92514210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96407041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25366365     iterations=    17 aa     0.584520        -2.58275         1.17807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10542131     iterations=    13 aa     -1.09000         1.65335        -1.33513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16035740     iterations=    13 aa    -0.723402       -0.739702       -0.830592E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56804192     iterations=    12 aa     -1.67293        -2.20579        -1.47108    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56804192     iterations=    18 aa    -0.361307        0.959454        -1.01626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98019973     iterations=    25 aa    -0.186702        0.868941E-02    -3.03051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16519736     iterations=     6 aa     -1.42487         1.86292       -0.628201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10542131     iterations=    13 aa     0.927419         1.29087         1.59911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82353241     iterations=    12 aa     -1.31253       -0.653992         1.25834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56804192     iterations=     8 aa    -0.708285        0.675244       -0.194175    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24357582     iterations=     9 aa    -0.682753        0.546429       -0.550176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93133692     iterations=     5 aa    -0.432065        0.432936         2.24715    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96407041     iterations=    15 aa      1.08210        0.937075         2.71666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84823382     iterations=     8 aa      2.02013        -1.83789       -0.373313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58179357     iterations=    12 aa      2.52851        -1.55911         1.30091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56804192     iterations=    11 aa     -1.01970        0.104535         1.01438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24357582     iterations=    13 aa    -0.818992        0.272399        0.112676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20757990     iterations=    11 aa     -1.25776       -0.368632       -0.956687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98019973     iterations=    15 aa     0.960984E-02   -0.123292        0.353662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10542131     iterations=     9 aa     0.494964E-02     2.39252        -1.97498    
guidesymopt> BEST orientation guidesym value     -20.96407041     for aa      1.111091197        0.1572481943         1.743133932     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6095494     RMS=    0.5975944953E-02
guidesymcheck> mean and sd:         0.3974160799        0.2649458599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.2239117924        1.2239117924       -3.8548498389
guidesymcheck> mean and sd:         0.3987693759        0.2719704928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3569816699        1.7243119308       -3.3714662724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57792 E=    -120.576524423675     steps=  127 RMS= 0.74091E-02 Markov E=    -121.609549390251     t=     3486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57793 E=    -120.358001800587     steps=   59 RMS= 0.59099E-02 Markov E=    -121.609549390251     t=     3486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57794 E=    -120.941598603528     steps=  107 RMS= 0.67606E-02 Markov E=    -121.609549390251     t=     3486.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57795 E=    -120.120620151591     steps=  110 RMS= 0.70958E-02 Markov E=    -121.609549390251     t=     3486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57796 E=    -120.362570103462     steps=   67 RMS= 0.54124E-02 Markov E=    -121.609549390251     t=     3486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57797 E=    -120.991583980926     steps=   74 RMS= 0.70278E-02 Markov E=    -121.609549390251     t=     3486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57798 E=    -121.609526206140     steps=   58 RMS= 0.70229E-02 Markov E=    -121.609549390251     t=     3487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57799 E=    -118.947697444440     steps=  136 RMS= 0.71172E-02 Markov E=    -121.609526206140     t=     3487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57800 E=    -119.838249547328     steps=   91 RMS= 0.73314E-02 Markov E=    -121.609526206140     t=     3487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57801 E=    -121.608918179694     steps=  113 RMS= 0.68527E-02 Markov E=    -121.609526206140     t=     3487.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57802 E=    -121.745966529220     steps=   65 RMS= 0.76885E-02 Markov E=    -121.608918179694     t=     3487.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.88143260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97459985    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79076508     iterations=    11 aa     0.654573E-01     2.74662        0.348398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79852068     iterations=     8 aa    -0.418926       -0.241147         1.37433    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97459985     iterations=    15 aa      1.01409       -0.169643         1.20986    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97459985     iterations=    15 aa    -0.128817         2.28703       -0.758571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22865678     iterations=     8 aa      1.04115        0.954199        0.992594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42984253     iterations=     8 aa      2.14422       -0.379918        -1.15452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27919922     iterations=    11 aa    -0.417011         2.25734         1.00242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00920723     iterations=    22 aa     0.732380        -1.55341        0.598374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26077362     iterations=     7 aa      1.13476        0.882701         1.11176    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42984253     iterations=    16 aa     -1.16432       -0.333995       -0.829920    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97459985     iterations=    14 aa     -1.97674        0.990513        0.406089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89431218     iterations=    16 aa    -0.461901E-01     1.07617        -1.44207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42984253     iterations=    12 aa      2.03543        -1.28599        -1.54452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89431218     iterations=     9 aa     -1.10830       -0.435999         2.01270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42984253     iterations=    18 aa     -1.32108        0.627176        -2.05068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66683946     iterations=     8 aa     0.563062        -1.59813       -0.832354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89431218     iterations=    24 aa     -1.04649       -0.895795         2.57550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59590477     iterations=    13 aa    -0.474343        -2.27453        0.460349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38054212     iterations=     7 aa     -1.41579        0.222523        -2.17977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42984253     iterations=     8 aa     0.636678         1.92639        0.645728    
guidesymopt> BEST orientation guidesym value     -20.97459985     for aa     -1.976739918        0.9905134076        0.4060894151     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7459665     RMS=    0.7688464692E-02
guidesymcheck> mean and sd:         0.4038962902        0.2708354443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3562911484        1.3562911484       -3.4252856170
guidesymcheck> mean and sd:         0.3825245383        0.2306297347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57803 E=    -121.235198472881     steps=   72 RMS= 0.61261E-02 Markov E=    -121.745966529220     t=     3487.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57804 E=    -121.746369196637     steps=   63 RMS= 0.71147E-02 Markov E=    -121.745966529220     t=     3487.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57805 E=    -120.686381243117     steps=   91 RMS= 0.75878E-02 Markov E=    -121.746369196637     t=     3487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57806 E=    -121.744928217105     steps=   66 RMS= 0.79010E-02 Markov E=    -121.746369196637     t=     3487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57807 E=    -120.964861970033     steps=  105 RMS= 0.68312E-02 Markov E=    -121.744928217105     t=     3487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57808 E=    -121.744321330390     steps=   70 RMS= 0.76463E-02 Markov E=    -121.744928217105     t=     3487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57809 E=    -121.746778479856     steps=   66 RMS= 0.52387E-02 Markov E=    -121.744321330390     t=     3487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57810 E=    -120.322853187375     steps=  107 RMS= 0.64042E-02 Markov E=    -121.746778479856     t=     3487.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57811 E=    -121.674785732588     steps=   71 RMS= 0.75893E-02 Markov E=    -121.746778479856     t=     3487.6
guidesymopt> initial guidesym value for identity orientation=    -19.83722353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94660627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13053635     iterations=     8 aa     -1.31861         1.20191        -2.18099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84736491     iterations=    11 aa    -0.310963        0.860843        0.490131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75201312     iterations=    12 aa     -2.06201       -0.188478         1.75091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72839853     iterations=    11 aa     -2.35560       -0.925169E-01    0.960841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77143612     iterations=    17 aa    -0.750105        -2.63126        -1.97419    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94660627     iterations=    12 aa     0.351187         1.14237        -2.03900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16033364     iterations=    10 aa     -2.09117         1.61298       -0.898503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16033364     iterations=    11 aa     0.679060       -0.632776        -2.18916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72839853     iterations=    16 aa     0.340671       -0.928030       -0.681087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72839853     iterations=    17 aa      3.23750        0.621166        -1.49216    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16033364     iterations=     7 aa     0.311096        0.755291         1.46434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01143405     iterations=    21 aa      1.89389         1.26302       -0.967453E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96409261     iterations=    22 aa      2.53465        -2.25054        0.353199E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23956404     iterations=    10 aa     0.408345E-01     1.91230         2.39515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20968326     iterations=     8 aa      2.13414       -0.557648        -1.24616    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94660627     iterations=    11 aa     0.734759        -2.09807       -0.556008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72839853     iterations=    18 aa     0.124265         2.30976       -0.851287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93795189     iterations=    12 aa     -1.06071        -1.04689        -1.03520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23956404     iterations=    12 aa     -1.79507        0.442375E-01   -0.746844E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41076710     iterations=    10 aa      1.09868       -0.505305        -2.38421    
guidesymopt> BEST orientation guidesym value     -20.94660627     for aa    -0.2553091444        0.9939050371        -1.058196528     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6747857     RMS=    0.7589260232E-02
guidesymcheck> mean and sd:         0.4283351212        0.3147225525 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4084627607        0.2933180209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3639012240        1.5529399811       -2.8799123010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57812 E=    -121.503852710479     steps=   80 RMS= 0.74751E-02 Markov E=    -121.674785732588     t=     3487.7
guidesymopt> initial guidesym value for identity orientation=    -19.83282451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89514939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67963970     iterations=     7 aa     -1.64344         1.44065        0.129022    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89514939     iterations=    11 aa     0.112488E-01     1.12783        -1.55948    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89514939     iterations=     9 aa    -0.909240        0.448782        0.478231    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99659239     iterations=     8 aa    -0.251612       -0.379522        -2.87496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67963970     iterations=    12 aa     -2.32742        0.859817E-01    0.865870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24872175     iterations=    11 aa      2.33109       -0.286316E-01    -1.31176    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89514939     iterations=     9 aa      1.87783         1.96740         1.49020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35386205     iterations=     8 aa     0.885896        0.472526       -0.780450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87844685     iterations=     6 aa     -1.31997        0.758993E-02     2.64645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94654479     iterations=     9 aa    -0.158688       -0.829198E-01    -2.28602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97124153     iterations=     8 aa    -0.210011         1.80052        0.411076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97124153     iterations=    11 aa    -0.929941         1.66011        0.958365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97207770     iterations=    10 aa      2.39994       -0.372207       -0.848460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67963970     iterations=    12 aa     0.468209         2.33969       -0.998125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11112008     iterations=    10 aa     0.535728         1.95660        0.740515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27741178     iterations=    12 aa     0.949422         1.16648         1.36498    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89514939     iterations=    11 aa      1.98597       -0.851840        0.367083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27741178     iterations=    20 aa      1.17902       -0.861169        -1.15218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94654479     iterations=    15 aa    -0.432663E-01   -0.138943       -0.714678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87844685     iterations=    13 aa     0.434712        0.865399        -1.04117    
guidesymopt> BEST orientation guidesym value     -20.89514939     for aa     0.1124880619E-01     1.127826582        -1.559480935     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5038527     RMS=    0.7475147516E-02
guidesymcheck> mean and sd:         0.4148593111        0.2890127091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.2906656276        1.2906656276       -3.6268932996
guidesymcheck> mean and sd:         0.3940244590        0.2698968186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5309163832        1.7270063730       -2.9213918268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57813 E=    -119.765647873857     steps=  133 RMS= 0.64984E-02 Markov E=    -121.503852710479     t=     3487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57814 E=    -121.317597489360     steps=   60 RMS= 0.79573E-02 Markov E=    -121.503852710479     t=     3487.9
guidesymopt> initial guidesym value for identity orientation=    -19.92206052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94226807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38046037     iterations=    12 aa     0.702073         1.38110         1.64493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38046037     iterations=    14 aa     -1.11641         1.79483        -1.50305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94506930     iterations=    14 aa     -1.79523        0.861199        0.885663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77617235     iterations=    18 aa      1.12258        0.334882         2.02462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27680497     iterations=    10 aa     -2.45866       -0.162333       -0.314402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77617235     iterations=    11 aa     -2.36154       -0.834913         1.19566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94506930     iterations=     9 aa     -1.05653        -1.15341        -2.01602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21821699     iterations=     7 aa     -1.24638       -0.255223        -1.60418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92983458     iterations=    16 aa    -0.491252        -3.13106       -0.132383E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77617235     iterations=    15 aa      1.02511       -0.135745         1.27223    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94226807     iterations=    10 aa     0.117943         1.13280        -1.70612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77617235     iterations=    20 aa     0.877768         2.31206        -1.15002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77617235     iterations=     8 aa     0.581922       -0.763096       -0.173657    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94226807     iterations=    11 aa     0.214748         1.14905        -1.84867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27680497     iterations=    15 aa     -2.38740       -0.534721       -0.179039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24137516     iterations=    15 aa     -1.34448        0.456321        -1.86049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77617235     iterations=    14 aa      1.07289        0.191086E-01     1.54200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77617235     iterations=    15 aa      1.83029         2.01082        -1.40740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04528912     iterations=    11 aa     0.950452         2.10749        0.461092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38046037     iterations=    15 aa     0.575325        -2.52298         2.03057    
guidesymopt> BEST orientation guidesym value     -20.94226807     for aa     0.2147476855         1.149050822        -1.848670679     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3175975     RMS=    0.7957271463E-02
guidesymcheck> mean and sd:         0.4160619035        0.2909864327 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4006196580        0.2775531847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4030018119        1.5542896568       -2.9690067076
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57815 E=    -120.900073662952     steps=  104 RMS= 0.70001E-02 Markov E=    -121.317597489360     t=     3488.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57816 E=    -119.800402108387     steps=  152 RMS= 0.49407E-02 Markov E=    -121.317597489360     t=     3488.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57817 E=    -120.564730356535     steps=   94 RMS= 0.71163E-02 Markov E=    -121.317597489360     t=     3488.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57818 E=    -120.942959105314     steps=   67 RMS= 0.65904E-02 Markov E=    -121.317597489360     t=     3488.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57819 E=    -120.314802943139     steps=   74 RMS= 0.63349E-02 Markov E=    -121.317597489360     t=     3488.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57820 E=    -119.915254810229     steps=  128 RMS= 0.74282E-02 Markov E=    -121.317597489360     t=     3488.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57821 E=    -120.228615491256     steps=   88 RMS= 0.73741E-02 Markov E=    -121.317597489360     t=     3488.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57822 E=    -118.919992028274     steps=   99 RMS= 0.56467E-02 Markov E=    -121.317597489360     t=     3488.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57823 E=    -119.982893006604     steps=   78 RMS= 0.71862E-02 Markov E=    -121.317597489360     t=     3488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57824 E=    -121.741460209585     steps=   67 RMS= 0.74420E-02 Markov E=    -121.317597489360     t=     3488.4
guidesymopt> initial guidesym value for identity orientation=    -19.91573500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99139848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57516746     iterations=    13 aa     0.331376        0.891400        0.582854    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99139848     iterations=    24 aa     0.718933        -2.10394       -0.542397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07926664     iterations=    11 aa    -0.319457        0.324954       -0.528506E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28464499     iterations=    10 aa     -2.27196       -0.875174        0.807684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37339712     iterations=    14 aa     -1.25165       -0.106107        -1.17537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37339712     iterations=    22 aa     -2.64874         1.36067         1.86495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57516746     iterations=    26 aa      1.12920       -0.329799        -2.15461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12353708     iterations=     9 aa      1.58667         1.03547        -1.17045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85854053     iterations=     8 aa     -2.35624       -0.139045        0.958765    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85854053     iterations=     8 aa      1.99652         1.91290        -1.44726    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99139848     iterations=    13 aa    -0.556625        0.803131       -0.375206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12353708     iterations=    11 aa    -0.439856        -1.33835       -0.237658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32652297     iterations=    14 aa     0.254969         2.02590        0.417098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20090280     iterations=    22 aa      1.59224        -2.48066        -1.37755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85854053     iterations=     7 aa     0.868285       -0.459677        0.629740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32652297     iterations=     8 aa      1.90209        0.933737       -0.818116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05307660     iterations=    26 aa    -0.198292E-01   -0.317927        -1.88684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85854053     iterations=    15 aa    -0.328425E-01    -1.05983        -1.41372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57516746     iterations=    22 aa      1.31797        -2.18618         1.20924    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16913293     iterations=    16 aa      1.71364        -1.09189         1.26462    
guidesymopt> BEST orientation guidesym value     -20.99139848     for aa      2.336803461        0.5760608823         1.070036773     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7414602     RMS=    0.7442036172E-02
guidesymcheck> mean and sd:         0.4111384364        0.3045370811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3666194012        1.3666194012       -2.8722629851
guidesymcheck> mean and sd:         0.4249247895        0.3327008080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.8470982809        1.9806229914       -3.3633449724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57825 E=    -120.223667646071     steps=  160 RMS= 0.48962E-02 Markov E=    -121.741460209585     t=     3488.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57826 E=    -120.507602187511     steps=   74 RMS= 0.70039E-02 Markov E=    -121.741460209585     t=     3488.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57827 E=    -120.328795717804     steps=   73 RMS= 0.62399E-02 Markov E=    -121.741460209585     t=     3488.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57828 E=    -121.175733130666     steps=   68 RMS= 0.62125E-02 Markov E=    -121.741460209585     t=     3488.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57829 E=    -121.741861588009     steps=   58 RMS= 0.66955E-02 Markov E=    -121.741460209585     t=     3488.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57830 E=    -121.334892947195     steps=   74 RMS= 0.70385E-02 Markov E=    -121.741861588009     t=     3488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57831 E=    -121.741115839389     steps=   59 RMS= 0.76872E-02 Markov E=    -121.741861588009     t=     3488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57832 E=    -120.567581379007     steps=  165 RMS= 0.62971E-02 Markov E=    -121.741115839389     t=     3488.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57833 E=    -121.742278451334     steps=   58 RMS= 0.63602E-02 Markov E=    -121.741115839389     t=     3488.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57834 E=    -120.645797606152     steps=  102 RMS= 0.61458E-02 Markov E=    -121.742278451334     t=     3489.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57835 E=    -120.022561428330     steps=  111 RMS= 0.70832E-02 Markov E=    -121.742278451334     t=     3489.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57836 E=    -121.109938592844     steps=   71 RMS= 0.72631E-02 Markov E=    -121.742278451334     t=     3489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57837 E=    -121.063866513284     steps=   76 RMS= 0.52959E-02 Markov E=    -121.742278451334     t=     3489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57838 E=    -119.641877289044     steps=   88 RMS= 0.72462E-02 Markov E=    -121.742278451334     t=     3489.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57839 E=    -121.741878917012     steps=   68 RMS= 0.75090E-02 Markov E=    -121.742278451334     t=     3489.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57840 E=    -121.056245516776     steps=   79 RMS= 0.78381E-02 Markov E=    -121.741878917012     t=     3489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57841 E=    -121.742070666265     steps=   56 RMS= 0.70374E-02 Markov E=    -121.741878917012     t=     3489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57842 E=    -121.741771482693     steps=   58 RMS= 0.79856E-02 Markov E=    -121.742070666265     t=     3489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57843 E=    -121.078659983746     steps=   66 RMS= 0.76616E-02 Markov E=    -121.741771482693     t=     3489.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57844 E=    -121.742619271088     steps=   51 RMS= 0.66041E-02 Markov E=    -121.741771482693     t=     3489.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57845 E=    -120.396667272884     steps=   76 RMS= 0.74688E-02 Markov E=    -121.742619271088     t=     3489.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57846 E=    -120.990762713663     steps=   64 RMS= 0.75422E-02 Markov E=    -121.742619271088     t=     3489.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57847 E=    -119.687708860520     steps=   69 RMS= 0.77080E-02 Markov E=    -121.742619271088     t=     3489.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57848 E=    -120.588904020570     steps=  100 RMS= 0.55225E-02 Markov E=    -121.742619271088     t=     3489.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57849 E=    -120.380438617916     steps=   68 RMS= 0.69952E-02 Markov E=    -121.742619271088     t=     3489.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57850 E=    -121.742037480333     steps=   76 RMS= 0.73097E-02 Markov E=    -121.742619271088     t=     3489.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57851 E=    -121.738832674103     steps=  103 RMS= 0.51470E-02 Markov E=    -121.742037480333     t=     3489.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57852 E=    -121.738612827836     steps=   76 RMS= 0.64944E-02 Markov E=    -121.738832674103     t=     3489.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57853 E=    -121.742482962965     steps=   62 RMS= 0.52045E-02 Markov E=    -121.738612827836     t=     3489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57854 E=    -121.742339348456     steps=   71 RMS= 0.59206E-02 Markov E=    -121.742482962965     t=     3489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57855 E=    -121.715003402106     steps=   51 RMS= 0.66118E-02 Markov E=    -121.742339348456     t=     3489.9
guidesymopt> initial guidesym value for identity orientation=    -19.91349354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89669805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11687791     iterations=    10 aa    -0.989088         1.72096        -1.47360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79362790     iterations=    19 aa    -0.395196         2.23826       -0.621314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58347082     iterations=    23 aa     -1.25877         3.01905        -1.44011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03864924     iterations=     8 aa     -1.02647        -1.18690       -0.665555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58347082     iterations=    20 aa     0.891432        0.373555       -0.919421    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89669805     iterations=    17 aa     -1.00774        -2.32469        -1.24830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23051162     iterations=    14 aa      2.27080       -0.158784       -0.823610    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89669805     iterations=    13 aa     -1.09731       -0.575420         2.23603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23539883     iterations=     9 aa     -2.37819       -0.180368        0.643229    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15802760     iterations=    11 aa     -1.44987        0.534074        -1.58061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79362790     iterations=    15 aa     0.934895       -0.301225        0.954470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90873032     iterations=    12 aa    -0.993523        -2.89692       -0.759116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23539883     iterations=     7 aa     -2.28160        0.445737        0.381529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01519666     iterations=    16 aa     -1.26770         2.70178       -0.751463E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58347082     iterations=     8 aa     -1.34443        -1.75675        0.261227E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58347082     iterations=    14 aa     -1.36282        -1.74241        0.144275E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79362790     iterations=     7 aa     0.996940       -0.163577         1.22703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15802760     iterations=     9 aa     0.895951        -1.63736         2.32081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18017116     iterations=     7 aa     0.537822         1.23018       -0.925879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90873032     iterations=    12 aa    -0.418348        0.257271       -0.488654    
guidesymopt> BEST orientation guidesym value     -20.89669805     for aa      2.317166573        0.8372430250         1.152061742     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7150034     RMS=    0.6611791376E-02
guidesymcheck> mean and sd:         0.4297988158        0.3271796423 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4480710315        1.4480710315       -2.8773383839
guidesymcheck> mean and sd:         0.4320436350        0.3418153874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9012523092        2.0434939960       -3.3496398587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57856 E=    -120.785796507074     steps=   95 RMS= 0.59963E-02 Markov E=    -121.715003402106     t=     3490.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57857 E=    -121.334850879552     steps=  100 RMS= 0.65297E-02 Markov E=    -121.715003402106     t=     3490.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57858 E=    -119.845440684318     steps=   79 RMS= 0.65338E-02 Markov E=    -121.715003402106     t=     3490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57859 E=    -121.076711123502     steps=   82 RMS= 0.74005E-02 Markov E=    -121.715003402106     t=     3490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57860 E=    -120.223307571671     steps=   85 RMS= 0.66726E-02 Markov E=    -121.715003402106     t=     3490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57861 E=    -120.237656437270     steps=   67 RMS= 0.56674E-02 Markov E=    -121.715003402106     t=     3490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57862 E=    -121.741969693391     steps=   53 RMS= 0.76857E-02 Markov E=    -121.715003402106     t=     3490.2
guidesymopt> initial guidesym value for identity orientation=    -19.97674154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84275142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13089400     iterations=    13 aa     -1.21871        -2.20812        0.536724    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86761492     iterations=    12 aa      2.27587       -0.112833E-01    0.832477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73928932     iterations=    10 aa     0.358007        0.181696        -2.47856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09713774     iterations=    12 aa     0.357319        -1.78994        0.108122    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86761492     iterations=    11 aa      2.14077         1.45281         1.36535    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86761492     iterations=    10 aa    -0.269668E-01     1.09843        -1.45502    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86761492     iterations=    12 aa     0.350391E-01     1.11474        -1.55480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36369988     iterations=    14 aa     -2.91722         1.31573         1.62404    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86761492     iterations=    15 aa      1.84352        -1.12095        0.231946    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86761492     iterations=    19 aa    -0.818533        0.567633        0.256036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96394155     iterations=    10 aa     -2.25003        -1.48116       -0.459061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41486584     iterations=     8 aa     0.900871        -1.07547         2.06784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41486584     iterations=    11 aa     0.981136        -1.04642         2.15854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05881061     iterations=    14 aa      1.45791         1.15795        -1.31874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36369988     iterations=    19 aa      2.21790       -0.824516        -1.15718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05881061     iterations=    11 aa    -0.348849         1.64437        0.314762    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86761492     iterations=    24 aa     -1.05181        0.116097         1.16027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93697930     iterations=     9 aa      1.07171       -0.761604       -0.720458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84275142     iterations=    11 aa     0.827209       -0.439945        0.612944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04725746     iterations=     7 aa      1.58499        -1.08875         1.92058    
guidesymopt> BEST orientation guidesym value     -20.86761492     for aa    -0.2696681589E-01     1.098434320        -1.455021433     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7419697     RMS=    0.7685728426E-02
guidesymcheck> mean and sd:         0.4193000081        0.2815916850 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4420960963        0.3346927251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5156653147        2.2417836326       -2.8792169708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57863 E=    -120.587377302993     steps=   71 RMS= 0.76000E-02 Markov E=    -121.741969693391     t=     3490.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57864 E=    -120.345050486036     steps=  126 RMS= 0.70431E-02 Markov E=    -121.741969693391     t=     3490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57865 E=    -121.741806933064     steps=   70 RMS= 0.75945E-02 Markov E=    -121.741969693391     t=     3490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57866 E=    -119.657464657040     steps=   98 RMS= 0.67584E-02 Markov E=    -121.741806933064     t=     3490.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57867 E=    -119.072017976579     steps=  160 RMS= 0.65675E-02 Markov E=    -121.741806933064     t=     3490.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57868 E=    -120.209652542530     steps=  124 RMS= 0.78528E-02 Markov E=    -121.741806933064     t=     3490.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57869 E=    -121.742286495201     steps=   51 RMS= 0.55226E-02 Markov E=    -121.741806933064     t=     3490.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57870 E=    -119.109044598247     steps=  130 RMS= 0.67746E-02 Markov E=    -121.742286495201     t=     3490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57871 E=    -121.102987220853     steps=   56 RMS= 0.67484E-02 Markov E=    -121.742286495201     t=     3490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57872 E=    -120.654611027122     steps=  111 RMS= 0.73662E-02 Markov E=    -121.742286495201     t=     3490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57873 E=    -121.740260285884     steps=   61 RMS= 0.75263E-02 Markov E=    -121.742286495201     t=     3490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57874 E=    -120.646411812555     steps=   74 RMS= 0.74906E-02 Markov E=    -121.740260285884     t=     3490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57875 E=    -121.742362084060     steps=   55 RMS= 0.59073E-02 Markov E=    -121.740260285884     t=     3491.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57876 E=    -120.698793693579     steps=   98 RMS= 0.65189E-02 Markov E=    -121.742362084060     t=     3491.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57877 E=    -119.568063460394     steps=   88 RMS= 0.69212E-02 Markov E=    -121.742362084060     t=     3491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57878 E=    -121.221126302815     steps=   84 RMS= 0.53950E-02 Markov E=    -121.742362084060     t=     3491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57879 E=    -120.662089267102     steps=   65 RMS= 0.68823E-02 Markov E=    -121.742362084060     t=     3491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57880 E=    -120.186042037029     steps=   82 RMS= 0.77538E-02 Markov E=    -121.742362084060     t=     3491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57881 E=    -120.651123161493     steps=   66 RMS= 0.63512E-02 Markov E=    -121.742362084060     t=     3491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57882 E=    -120.900650429493     steps=  105 RMS= 0.64941E-02 Markov E=    -121.742362084060     t=     3491.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57883 E=    -119.631287434100     steps=  118 RMS= 0.71391E-02 Markov E=    -121.742362084060     t=     3491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57884 E=    -119.185745364782     steps=  108 RMS= 0.62582E-02 Markov E=    -121.742362084060     t=     3491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57885 E=    -119.514194933406     steps=  193 RMS= 0.76686E-02 Markov E=    -121.742362084060     t=     3491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57886 E=    -121.742012465398     steps=  146 RMS= 0.58128E-02 Markov E=    -121.742362084060     t=     3491.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57887 E=    -120.316827892721     steps=   71 RMS= 0.69821E-02 Markov E=    -121.742012465398     t=     3491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57888 E=    -121.742393882762     steps=   47 RMS= 0.55208E-02 Markov E=    -121.742012465398     t=     3491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57889 E=    -121.714871372931     steps=   60 RMS= 0.72131E-02 Markov E=    -121.742393882762     t=     3491.7
guidesymopt> initial guidesym value for identity orientation=    -19.95389645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84893239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00227818     iterations=    20 aa     -1.71229       -0.578887        0.265735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96919950     iterations=    14 aa     -1.33603       -0.925868        -1.02804    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06513839     iterations=    16 aa      3.17243        0.217345       -0.167876    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84893239     iterations=    13 aa      1.61071         2.12806        -1.32186    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19506844     iterations=     9 aa      1.89747       -0.128026       -0.934442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93416053     iterations=    10 aa     -2.38546        -1.99436       -0.750587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32842434     iterations=     6 aa     -1.42671        0.974189        -2.43739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32842434     iterations=    13 aa    -0.472789        -1.15291        0.529029    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84893239     iterations=     8 aa      1.92807         1.97611        -1.38819    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86277659     iterations=    11 aa     -1.11247       -0.298068         1.82406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08848227     iterations=     7 aa    -0.761791        -1.75690       -0.771857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84893239     iterations=     7 aa      1.95254         1.96258        -1.39269    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88998226     iterations=    10 aa     -2.15651        -1.30947       -0.971770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06513839     iterations=    11 aa      1.64410        -2.80930       -0.141260E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04517141     iterations=    18 aa      1.55963       -0.797127         1.71955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34620890     iterations=    19 aa    -0.384417         2.21889         1.21051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00227818     iterations=     7 aa      1.10016        0.860873        0.880795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84893239     iterations=    12 aa    -0.527143        -1.05749        -2.18927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67824305     iterations=     9 aa     -1.87677         2.22683        0.515972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72343697     iterations=    13 aa     -1.95262        -1.15524       -0.393858    
guidesymopt> BEST orientation guidesym value     -20.86277659     for aa     -1.112473466       -0.2980678385         1.824064544     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7148714     RMS=    0.7213058265E-02
guidesymcheck> mean and sd:         0.4155340347        0.2775292261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.2768913332        1.2768913332       -3.8298891627
guidesymcheck> mean and sd:         0.4444344193        0.3419982260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5261368512        2.2975776210       -2.8728041146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57890 E=    -119.593998818560     steps=   88 RMS= 0.79729E-02 Markov E=    -121.714871372931     t=     3491.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57891 E=    -121.383519858824     steps=   92 RMS= 0.68327E-02 Markov E=    -121.714871372931     t=     3491.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57892 E=    -120.993183616273     steps=   64 RMS= 0.72667E-02 Markov E=    -121.714871372931     t=     3491.9
guidesymopt> initial guidesym value for identity orientation=    -20.04080200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92926974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30910494     iterations=     9 aa      2.33192       -0.812226        -1.62378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09174837     iterations=    11 aa    -0.347665         1.70559        0.456195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47366471     iterations=    11 aa     0.818189         1.77589        0.363614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05563551     iterations=    13 aa      1.25018        -1.48299        0.758671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48708096     iterations=     9 aa      1.72985         1.01871       -0.243379    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92926974     iterations=    10 aa     0.292019         2.39607       -0.883570    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47366471     iterations=    16 aa    -0.679998E-01    -1.28193         1.13551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47366471     iterations=    15 aa      2.10994        0.362629E-01    -1.08666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05563551     iterations=     7 aa     0.462848        -1.81171        0.147134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00734772     iterations=     8 aa      1.16578        0.634495        -1.81162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18974235     iterations=     8 aa     -1.36356         1.57560        -1.36049    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92926974     iterations=    15 aa     0.337299       -0.852164       -0.680854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71259962     iterations=     8 aa      1.07013       -0.528120        -2.42817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36353408     iterations=    11 aa     0.271892E-01     2.04691         1.31667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71259962     iterations=    21 aa    -0.738428        -2.15895        0.394594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71259962     iterations=     7 aa     -2.41659       -0.363456E-01   -0.870398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71259962     iterations=    18 aa     0.271371        0.871815        0.742876    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92926974     iterations=    16 aa     0.966569         2.34962        -1.10768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36669572     iterations=    12 aa     -1.65352         1.01878        0.829943E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71259962     iterations=    14 aa    -0.546554        -2.23244        0.487190    
guidesymopt> BEST orientation guidesym value     -20.92926974     for aa     0.2920187817         2.396065277       -0.8835696916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9931836     RMS=    0.7266690465E-02
guidesymcheck> mean and sd:         0.4253036927        0.3174482130 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4274574458        0.3148286560 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5171417700        2.4445083986       -3.3378573360
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57893 E=    -120.891263154759     steps=   67 RMS= 0.56142E-02 Markov E=    -120.993183616273     t=     3492.0
guidesymopt> initial guidesym value for identity orientation=    -19.98559187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12468078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14748443     iterations=     8 aa      1.63181       -0.487033        -2.26474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23914142     iterations=    13 aa     0.288674        0.199357         2.51498    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12468078     iterations=    11 aa     -2.02344        -1.94025         1.43947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56705808     iterations=    25 aa     -1.48297        -1.60561        0.143920    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12468078     iterations=    12 aa    -0.920992E-01    -1.05787        -1.54064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00070956     iterations=     9 aa      1.48736        -2.02069        0.633786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23914142     iterations=    13 aa      1.80284        -2.86723        0.153287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36226712     iterations=     9 aa      1.03364        0.272761E-01     2.29295    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12468078     iterations=     9 aa     -2.35221       -0.933674         1.20882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56705808     iterations=    17 aa      1.07187       -0.247025        -1.68793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16428280     iterations=    21 aa     -1.57625       -0.997102        -1.52296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53937414     iterations=    10 aa     0.716000        0.606706       -0.355373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23739981     iterations=    14 aa    -0.634721         2.08476         1.62400    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12468078     iterations=    12 aa     -2.32357        0.123421        0.826602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90060996     iterations=    11 aa     -1.02447        -2.30531        -1.34482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90060996     iterations=    17 aa      1.11870        -1.83285       -0.365682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90060996     iterations=    11 aa    -0.621628        0.812513       -0.375110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00070956     iterations=     8 aa     -1.23497        -2.11113       -0.413724    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12468078     iterations=    11 aa     0.203848       -0.973546        -1.00804    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12468078     iterations=    10 aa     0.734598         2.34230        -1.09820    
guidesymopt> BEST orientation guidesym value     -21.12468078     for aa     -2.323566190        0.1234213826        0.8266019800     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8912632     RMS=    0.5614181548E-02
guidesymcheck> mean and sd:         0.3977474435        0.2869922810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.2671507323        1.2671507323       -3.7743187298
guidesymcheck> mean and sd:         0.3962374413        0.2949176258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5695291170        2.6541386575       -3.4056535225
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57894 E=    -118.638616309442     steps=  133 RMS= 0.59489E-02 Markov E=    -120.891263154759     t=     3492.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57895 E=    -121.011752837680     steps=   57 RMS= 0.79718E-02 Markov E=    -120.891263154759     t=     3492.1
guidesymopt> initial guidesym value for identity orientation=    -19.99297762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36220792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46340489     iterations=    40 aa     -1.16253         3.08084        -1.40426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10652777     iterations=    16 aa    -0.481059         2.20670       -0.589765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22134868     iterations=     9 aa    -0.841315       -0.234946       -0.823738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18451832     iterations=    10 aa      2.88376       -0.928778        0.934006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40248025     iterations=    20 aa      1.56366        -1.09039         2.76955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82629665     iterations=    12 aa      2.17865       -0.355706        0.640657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82629665     iterations=    13 aa    -0.665768        0.756797       -0.240052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24971646     iterations=     7 aa      2.85205        -1.67131       -0.114535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82629665     iterations=    10 aa     0.146906        -2.27657       -0.889399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12927495     iterations=     8 aa      2.24134         1.66500        0.543073    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24971646     iterations=    11 aa     0.822675         2.91116       -0.217380    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10652777     iterations=    14 aa     -2.15266        -1.67228         1.39265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46416707     iterations=    19 aa      1.14921       -0.312429        -1.86861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82629665     iterations=    13 aa      1.36853         1.03339        -3.05350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18451832     iterations=    13 aa    -0.704829        0.438977         2.63834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32877833     iterations=    13 aa     -1.19587       -0.495633        -1.22925    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10652777     iterations=     9 aa      1.12489         2.27648        -1.21748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82629665     iterations=    12 aa     0.652664        -2.10782       -0.636626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12927495     iterations=     8 aa    -0.328101        0.398212        -1.20390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82629665     iterations=     9 aa    -0.338672        0.993173       -0.955331    
guidesymopt> BEST orientation guidesym value     -21.10652777     for aa    -0.4810594992         2.206696961       -0.5897645125     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0117528     RMS=    0.7971830199E-02
guidesymcheck> mean and sd:         0.3943250836        0.2852904024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.2754899588        1.2754899588       -3.7922994078
guidesymcheck> mean and sd:         0.3983567414        0.3028255182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5952011354        2.6670504316       -3.3716196025
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57896 E=    -119.356405601878     steps=   78 RMS= 0.75373E-02 Markov E=    -121.011752837680     t=     3492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57897 E=    -121.012378379799     steps=   77 RMS= 0.63856E-02 Markov E=    -121.011752837680     t=     3492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57898 E=    -121.011398791892     steps=   54 RMS= 0.70859E-02 Markov E=    -121.012378379799     t=     3492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57899 E=    -120.307419509050     steps=  141 RMS= 0.78166E-02 Markov E=    -121.011398791892     t=     3492.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57900 E=    -120.993211288583     steps=   84 RMS= 0.68247E-02 Markov E=    -121.011398791892     t=     3492.4
guidesymopt> initial guidesym value for identity orientation=    -20.02403266    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09196699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09196699     iterations=     9 aa      1.11311        0.435999         2.16909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59956219     iterations=    22 aa      1.00765       -0.845733        -2.90873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95196846     iterations=    13 aa      1.59611        -1.62345        0.843603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09820566     iterations=    22 aa     -1.32100         2.00443         1.91087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59956219     iterations=    22 aa     -2.24943       -0.737853       -0.589615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83787964     iterations=    11 aa    -0.100219        -2.30795        -1.01074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30671115     iterations=    13 aa    -0.297334        -2.18407         1.67957    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83787964     iterations=    17 aa    -0.588470        0.846168       -0.447241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95058435     iterations=     9 aa     -1.37690         1.29564         1.67363    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09196699     iterations=    12 aa      1.11311        0.435868         2.16892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95058435     iterations=    14 aa      2.09238       -0.398232        -2.07697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30671115     iterations=    14 aa    -0.247407        -2.20753         1.70455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91603762     iterations=     8 aa     0.273928         1.50005        0.458339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44711260     iterations=    13 aa     -1.13026       -0.497661       -0.751978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90567541     iterations=     8 aa     -2.14607       -0.606368         1.92463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83787964     iterations=    13 aa     -1.14909       -0.326261         1.78802    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09196699     iterations=    15 aa    -0.276105        -1.07779        -1.82551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44711260     iterations=     6 aa      2.16274       -0.410495        -1.29457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99825213     iterations=     7 aa     0.299468       -0.736851         1.56479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59956219     iterations=    11 aa     0.300842        -2.41385        0.784581    
guidesymopt> BEST orientation guidesym value     -21.09196699     for aa      1.113106691        0.4358680369         2.168918524     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9932113     RMS=    0.6824716955E-02
guidesymcheck> mean and sd:         0.4217855483        0.3529896111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9945182500        1.9945182500       -3.0249659378
guidesymcheck> mean and sd:         0.4289285296        0.4156202199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.8856937199        4.8802119699       -3.0249659378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57901 E=    -120.452282661171     steps=   85 RMS= 0.68982E-02 Markov E=    -120.993211288583     t=     3492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57902 E=    -119.924744020476     steps=   85 RMS= 0.67455E-02 Markov E=    -120.993211288583     t=     3492.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57903 E=    -121.063954907180     steps=   83 RMS= 0.64728E-02 Markov E=    -120.993211288583     t=     3492.6
guidesymopt> initial guidesym value for identity orientation=    -19.89818161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01024065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29689556     iterations=     9 aa      2.21763       -0.290351       -0.990822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02958901     iterations=    13 aa     0.275895        -1.04786         2.12565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39111529     iterations=    12 aa    -0.406675        -1.19527        0.667601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55820714     iterations=    16 aa     -1.67167        -2.17364        -1.52366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02958901     iterations=    14 aa    -0.927395        0.717696        -2.44881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55820714     iterations=    10 aa     0.731768         1.22829        -2.55363    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01024065     iterations=    11 aa     -2.26839        0.343474        0.747730    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01024065     iterations=    17 aa     -1.04960         1.93428       -0.271370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18766906     iterations=    17 aa     0.687992         1.38415         1.51489    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01024065     iterations=    15 aa     0.247190         2.33900       -0.907847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20286608     iterations=    10 aa    -0.692751         2.21530       -0.592253E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18766906     iterations=     7 aa    -0.337385        -2.12716         1.64649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39111529     iterations=    11 aa     -1.41308         1.00894        -2.43461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01201904     iterations=    13 aa     0.531538         1.68300       -0.136206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18766906     iterations=     8 aa      1.35962       -0.346940       -0.732698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90775085     iterations=    15 aa    -0.193933        -1.90799       -0.139927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49748281     iterations=    15 aa     0.554621        0.605557       -0.163374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88054697     iterations=    13 aa    -0.448839E-01    -1.23989       -0.842601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55820714     iterations=    15 aa      2.24602        0.158792        0.835184    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55820714     iterations=    13 aa      1.42379        -1.59045       -0.212713    
guidesymopt> BEST orientation guidesym value     -21.01024065     for aa     -2.268385144        0.3434743559        0.7477299677     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0639549     RMS=    0.6472757684E-02
guidesymcheck> mean and sd:         0.4070497590        0.3212270453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4774246152        1.4774246152       -3.2019332174
guidesymcheck> mean and sd:         0.3975648768        0.2985912098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57904 E=    -119.876463893893     steps=  130 RMS= 0.67838E-02 Markov E=    -121.063954907180     t=     3492.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57905 E=    -119.626460034185     steps=  108 RMS= 0.53507E-02 Markov E=    -121.063954907180     t=     3492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57906 E=    -120.750216162246     steps=   77 RMS= 0.74359E-02 Markov E=    -121.063954907180     t=     3492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57907 E=    -120.144615590712     steps=   78 RMS= 0.75548E-02 Markov E=    -121.063954907180     t=     3492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57908 E=    -120.929454296278     steps=   57 RMS= 0.69298E-02 Markov E=    -121.063954907180     t=     3492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57909 E=    -120.814403851916     steps=   72 RMS= 0.69559E-02 Markov E=    -121.063954907180     t=     3493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57910 E=    -119.911638387882     steps=   76 RMS= 0.74834E-02 Markov E=    -121.063954907180     t=     3493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57911 E=    -120.583673059477     steps=   50 RMS= 0.68469E-02 Markov E=    -121.063954907180     t=     3493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57912 E=    -120.389059285736     steps=  116 RMS= 0.62652E-02 Markov E=    -121.063954907180     t=     3493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57913 E=    -120.790644489028     steps=  175 RMS= 0.55760E-02 Markov E=    -121.063954907180     t=     3493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57914 E=    -119.978306905739     steps=   62 RMS= 0.64721E-02 Markov E=    -121.063954907180     t=     3493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57915 E=    -121.282201934227     steps=   98 RMS= 0.73016E-02 Markov E=    -121.063954907180     t=     3493.3
guidesymopt> initial guidesym value for identity orientation=    -19.91931413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00725121    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37929551     iterations=    17 aa      2.28487        -1.74781         1.21464    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82623575     iterations=    13 aa     0.140151        -1.00029        -1.13054    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09637110     iterations=     7 aa      2.31616       -0.279388        -1.91145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60424509     iterations=    26 aa      1.79287        0.877608        -3.30822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60424509     iterations=    14 aa      2.23612        0.914395         1.18148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00725121     iterations=    12 aa     -1.54301         2.67830        0.601567E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31277517     iterations=    18 aa     0.923089         1.14830         1.15596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26366063     iterations=     9 aa    -0.810310       -0.934198       -0.209778E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82623575     iterations=    13 aa      1.09232        0.161006         1.75933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37929551     iterations=    12 aa     0.542463        0.589294       -0.218382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60424509     iterations=    20 aa     -1.06476       -0.887477         2.47209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00725121     iterations=    11 aa     0.623926         3.01445       -0.640608E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60424509     iterations=     8 aa     -1.12814       -0.468452         1.96561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60424509     iterations=     7 aa     0.139619        -2.28167       -0.913621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76015000     iterations=     8 aa     0.481138       -0.233232         2.90044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00725121     iterations=    17 aa      2.55821         1.74753       -0.726749E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37929551     iterations=    15 aa     -2.48402         1.26132        -1.16185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00725121     iterations=    15 aa      3.09687        0.405588       -0.954550E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37929551     iterations=    16 aa     -2.15270        -1.04699       -0.475362    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82623575     iterations=    14 aa     0.237199       -0.962926       -0.943598    
guidesymopt> BEST orientation guidesym value     -20.82623575     for aa     0.2371993819       -0.9629261993       -0.9435984892     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2822019     RMS=    0.7301617677E-02
guidesymcheck> mean and sd:         0.4257131873        0.3332161935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8478675475        1.8478675475       -3.3979567071
guidesymcheck> mean and sd:         0.4290293273        0.3157397200 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57916 E=    -120.770017639587     steps=   61 RMS= 0.62033E-02 Markov E=    -121.282201934227     t=     3493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57917 E=    -121.282527603631     steps=   77 RMS= 0.52555E-02 Markov E=    -121.282201934227     t=     3493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57918 E=    -119.028712461984     steps=   82 RMS= 0.65520E-02 Markov E=    -121.282527603631     t=     3493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57919 E=    -120.722687245639     steps=  106 RMS= 0.75730E-02 Markov E=    -121.282527603631     t=     3493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57920 E=    -121.281846960263     steps=   78 RMS= 0.70813E-02 Markov E=    -121.282527603631     t=     3493.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57921 E=    -120.967372723512     steps=   83 RMS= 0.75589E-02 Markov E=    -121.281846960263     t=     3493.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57922 E=    -121.028658773030     steps=  129 RMS= 0.64881E-02 Markov E=    -121.281846960263     t=     3493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57923 E=    -121.282429454904     steps=   57 RMS= 0.67608E-02 Markov E=    -121.281846960263     t=     3493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57924 E=    -119.463789038483     steps=  108 RMS= 0.70458E-02 Markov E=    -121.282429454904     t=     3493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57925 E=    -120.372592973798     steps=   72 RMS= 0.74159E-02 Markov E=    -121.282429454904     t=     3493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57926 E=    -120.582531281052     steps=   73 RMS= 0.79529E-02 Markov E=    -121.282429454904     t=     3493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57927 E=    -121.282690956053     steps=  118 RMS= 0.47388E-02 Markov E=    -121.282429454904     t=     3494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57928 E=    -120.497592065618     steps=   62 RMS= 0.64738E-02 Markov E=    -121.282690956053     t=     3494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57929 E=    -120.338102281256     steps=  131 RMS= 0.66626E-02 Markov E=    -121.282690956053     t=     3494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57930 E=    -120.139538736249     steps=  141 RMS= 0.71259E-02 Markov E=    -121.282690956053     t=     3494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57931 E=    -120.517319093959     steps=   65 RMS= 0.75105E-02 Markov E=    -121.282690956053     t=     3494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57932 E=    -121.282697324580     steps=   76 RMS= 0.44013E-02 Markov E=    -121.282690956053     t=     3494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57933 E=    -121.282371070256     steps=   68 RMS= 0.70247E-02 Markov E=    -121.282697324580     t=     3494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57934 E=    -121.282526427759     steps=   74 RMS= 0.63568E-02 Markov E=    -121.282371070256     t=     3494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57935 E=    -119.026068024220     steps=   82 RMS= 0.73249E-02 Markov E=    -121.282526427759     t=     3494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57936 E=    -121.127406918936     steps=   64 RMS= 0.48121E-02 Markov E=    -121.282526427759     t=     3494.4
guidesymopt> initial guidesym value for identity orientation=    -19.80870150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98790471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40399505     iterations=    14 aa     -2.38654         1.40602        -1.16054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96089750     iterations=    10 aa     -1.56537        0.897258         1.45395    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98790471     iterations=    19 aa     -1.57651         1.51248        0.843173E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29770600     iterations=     7 aa     -1.85082        -1.80952       -0.662237E-03
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34433741     iterations=    11 aa      1.45962        -1.15172         2.60778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17482123     iterations=     7 aa    -0.745597         2.05146        -1.64270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38548708     iterations=     8 aa     -1.47512        -1.61700       -0.484451E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40399505     iterations=    13 aa     -2.13854        -1.02916       -0.404932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25530048     iterations=     7 aa     0.779348         1.33973         1.39619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08257584     iterations=     6 aa     -1.52838        0.460518         2.17678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25530048     iterations=    17 aa      1.27728       -0.814200        -1.24284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25530048     iterations=     7 aa     0.539587         1.54372         1.68950    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98790471     iterations=    17 aa     -1.29828       -0.882170        -2.99446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29896370     iterations=     9 aa    -0.866352       -0.416829         1.61866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29896370     iterations=     9 aa    -0.707578        0.480443       -0.332156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34433741     iterations=    17 aa      2.14066       -0.696752        -1.48293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29896370     iterations=     9 aa      1.39521        -1.88964       -0.524543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49186059     iterations=    19 aa    -0.705463        0.694474       -0.189242    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98790471     iterations=    10 aa      1.30353         2.20966        -1.27063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96562135     iterations=     9 aa    -0.886044         2.48618         1.16803    
guidesymopt> BEST orientation guidesym value     -20.98790471     for aa      1.131438346        0.5611893418         2.342565651     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1274069     RMS=    0.4812121642E-02
guidesymcheck> mean and sd:         0.3968213022        0.2996338366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.5660191863        1.5660191863       -3.3375699033
guidesymcheck> mean and sd:         0.4029333247        0.2917619384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57937 E=    -120.590232109979     steps=  150 RMS= 0.78398E-02 Markov E=    -121.127406918936     t=     3494.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57938 E=    -119.764858061166     steps=   70 RMS= 0.72264E-02 Markov E=    -121.127406918936     t=     3494.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57939 E=    -120.162569582587     steps=   68 RMS= 0.72780E-02 Markov E=    -121.127406918936     t=     3494.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57940 E=    -120.518367643418     steps=  158 RMS= 0.72821E-02 Markov E=    -121.127406918936     t=     3494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57941 E=    -119.647486167968     steps=   78 RMS= 0.63632E-02 Markov E=    -121.127406918936     t=     3494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57942 E=    -120.467010299134     steps=   63 RMS= 0.60091E-02 Markov E=    -121.127406918936     t=     3494.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57943 E=    -121.127242900469     steps=   73 RMS= 0.53184E-02 Markov E=    -121.127406918936     t=     3494.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57944 E=    -119.741618672004     steps=   82 RMS= 0.73279E-02 Markov E=    -121.127242900469     t=     3494.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57945 E=    -120.734706849493     steps=  115 RMS= 0.66730E-02 Markov E=    -121.127242900469     t=     3494.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57946 E=    -119.827659523743     steps=  171 RMS= 0.56414E-02 Markov E=    -121.127242900469     t=     3495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57947 E=    -121.126759770702     steps=   64 RMS= 0.73346E-02 Markov E=    -121.127242900469     t=     3495.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57948 E=    -121.126508517120     steps=   78 RMS= 0.70811E-02 Markov E=    -121.126759770702     t=     3495.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57949 E=    -119.541161160897     steps=  138 RMS= 0.65207E-02 Markov E=    -121.126508517120     t=     3495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57950 E=    -119.423535982000     steps=   94 RMS= 0.72883E-02 Markov E=    -121.126508517120     t=     3495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57951 E=    -120.826679194784     steps=   72 RMS= 0.57810E-02 Markov E=    -121.126508517120     t=     3495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57952 E=    -121.127284388720     steps=   85 RMS= 0.66542E-02 Markov E=    -121.126508517120     t=     3495.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57953 E=    -120.337315536014     steps=  155 RMS= 0.71440E-02 Markov E=    -121.127284388720     t=     3495.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57954 E=    -119.887397124561     steps=  168 RMS= 0.72961E-02 Markov E=    -121.127284388720     t=     3495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57955 E=    -120.438804105534     steps=   82 RMS= 0.67837E-02 Markov E=    -121.127284388720     t=     3495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57956 E=    -120.658150287595     steps=   91 RMS= 0.78217E-02 Markov E=    -121.127284388720     t=     3495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57957 E=    -121.127378096334     steps=   73 RMS= 0.55448E-02 Markov E=    -121.127284388720     t=     3495.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57958 E=    -121.220314873424     steps=  110 RMS= 0.79549E-02 Markov E=    -121.127378096334     t=     3495.7
guidesymopt> initial guidesym value for identity orientation=    -19.91310306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97969300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68531769     iterations=     9 aa    -0.564657        0.134159        -2.83689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85498932     iterations=    14 aa      1.57915       -0.783060         1.51650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99325188     iterations=    10 aa      1.30865       -0.529231       -0.938018    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97969300     iterations=    15 aa     -2.34845       -0.995769         1.22355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39602252     iterations=    10 aa     -1.09634       -0.708749         2.21444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91053189     iterations=     8 aa      1.53916        0.300295        -2.21550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87377636     iterations=     8 aa      1.17234        -2.62058       -0.516935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39602252     iterations=    14 aa     0.846796         1.21589        -2.65042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07965026     iterations=     7 aa     -2.26710         1.89052       -0.850528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92080593     iterations=    11 aa    -0.665580        -1.23442       -0.505153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66137863     iterations=     8 aa      1.49561       -0.656000        -1.58073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31079103     iterations=    11 aa     -1.15080        0.810209         2.86693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31079103     iterations=     8 aa     0.309152        0.872401        0.560872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72651581     iterations=    14 aa    -0.390075        -1.43742         1.21821    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31079103     iterations=    11 aa     -1.13892        -1.91929        0.116875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39602252     iterations=     9 aa     -1.09454       -0.718595         2.22629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31079103     iterations=    10 aa     0.316594        0.868910        0.544467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88412600     iterations=    16 aa    -0.947808        0.101756        -1.40618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39602252     iterations=     9 aa     -1.11115       -0.614430         2.09825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16447704     iterations=    17 aa      2.27398       -0.391616        -1.21874    
guidesymopt> BEST orientation guidesym value     -20.97969300     for aa      1.107564642        0.5184437614         2.279478191     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2203149     RMS=    0.7954910453E-02
guidesymcheck> mean and sd:         0.3895342714        0.2842084102 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3875350599        0.2717968604 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.2403708759        1.6799680220       -3.2309633733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57959 E=    -119.701463108913     steps=  137 RMS= 0.51180E-02 Markov E=    -121.220314873424     t=     3495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57960 E=    -120.026370302345     steps=   92 RMS= 0.62140E-02 Markov E=    -121.220314873424     t=     3495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57961 E=    -121.221077009049     steps=   67 RMS= 0.70702E-02 Markov E=    -121.220314873424     t=     3495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57962 E=    -120.854479398190     steps=   89 RMS= 0.56003E-02 Markov E=    -121.221077009049     t=     3496.0
guidesymopt> initial guidesym value for identity orientation=    -19.91218694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02287415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49191745     iterations=    14 aa    -0.971496        0.325673        0.664100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07284189     iterations=     8 aa      2.43059        -1.57207        0.822146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49191745     iterations=    11 aa    -0.721860        0.698986       -0.150384    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49191745     iterations=    21 aa     0.385638        -2.22221       -0.808523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78965759     iterations=     8 aa      1.77764        -2.47660       -0.629628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23415009     iterations=    13 aa      1.97541        0.670123       -0.596687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37533656     iterations=    20 aa     0.914079        -2.30627         1.03589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79401175     iterations=     7 aa      1.69177         2.36961        0.490271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49191745     iterations=    11 aa      1.50888        -1.51774       -0.118699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49191745     iterations=    10 aa    -0.915615        0.433717        0.447293    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02287415     iterations=    13 aa      1.10023        0.680840         2.42817    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02287415     iterations=    14 aa     0.274541       -0.958138       -0.911187    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02287415     iterations=    21 aa     -1.18568       -0.965268        -2.92817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26323213     iterations=    17 aa     -1.48883        -1.21205         1.00885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26323213     iterations=    14 aa    -0.751171E-01     2.39171        -1.89920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78651071     iterations=    11 aa     -1.23358        0.877026        -1.59945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07284189     iterations=     8 aa    -0.791109        0.323058         2.91992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12102085     iterations=    22 aa      2.26947       -0.450432        -1.51718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09566074     iterations=     7 aa     0.680944        -2.40388        -1.13594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13646036     iterations=     8 aa     -1.34530         2.31719       -0.976754E-01
guidesymopt> BEST orientation guidesym value     -21.02287415     for aa      1.100229283        0.6808401313         2.428165813     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8544794     RMS=    0.5600251390E-02
guidesymcheck> mean and sd:         0.3978698760        0.3004619650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4023392131        0.3054744697 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57963 E=    -120.938602372340     steps=  105 RMS= 0.71161E-02 Markov E=    -120.854479398190     t=     3496.1
guidesymopt> initial guidesym value for identity orientation=    -19.61550821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63241834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82192033     iterations=    10 aa     -1.90971       -0.199513        -1.56827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16610545     iterations=    14 aa     -1.30080         1.57483        -1.35900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84117890     iterations=     9 aa      2.64238       -0.182679E-03    0.671737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65504241     iterations=     7 aa     0.179286        0.240946         1.43359    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63241834     iterations=    21 aa      2.22612       -0.240203        0.711446    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74754861     iterations=    10 aa      1.00760       -0.160066         1.16772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30757409     iterations=    18 aa     0.749553E-01    0.900306         1.12676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63241834     iterations=     9 aa    -0.819923        0.564896        0.239891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82596994     iterations=     7 aa      1.13472         1.14736        -1.66016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14681509     iterations=     8 aa     -1.58575        0.913954       -0.764709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63241834     iterations=    14 aa     0.257432         1.15843        -1.90566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60353857     iterations=    14 aa    -0.136591       -0.399986         2.68561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73497818     iterations=     7 aa     0.600314         1.39677       -0.533240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84117890     iterations=     8 aa    -0.781146       -0.369755         2.49381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60353857     iterations=    15 aa    -0.265578       -0.210144         1.55568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27899779     iterations=    16 aa    -0.200700E-01    -1.09666         1.23983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27899779     iterations=    10 aa      2.27826        0.105867       -0.933956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63241834     iterations=    17 aa     0.887491E-01     1.13072        -1.65910    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74754861     iterations=    26 aa      1.10429        0.275190         1.88902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30757409     iterations=    11 aa     0.955541        0.403530E-01    -1.57316    
guidesymopt> BEST orientation guidesym value     -20.74754861     for aa      1.104285380        0.2751900796         1.889021619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9386024     RMS=    0.7116058348E-02
guidesymcheck> mean and sd:         0.4273003494        0.3052538274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.3867214868        1.3867214868       -3.1859718756
guidesymcheck> mean and sd:         0.4355046895        0.3591403201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.3369983543        3.7237198411       -3.1859718756
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57964 E=    -118.412879950266     steps=  109 RMS= 0.66889E-02 Markov E=    -120.938602372340     t=     3496.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57965 E=    -119.780606536547     steps=   98 RMS= 0.71746E-02 Markov E=    -120.938602372340     t=     3496.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57966 E=    -120.329083438761     steps=   79 RMS= 0.63376E-02 Markov E=    -120.938602372340     t=     3496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57967 E=    -120.518658936786     steps=   71 RMS= 0.62999E-02 Markov E=    -120.938602372340     t=     3496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57968 E=    -119.990673734264     steps=   86 RMS= 0.70033E-02 Markov E=    -120.938602372340     t=     3496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57969 E=    -121.028443264214     steps=  181 RMS= 0.76936E-02 Markov E=    -120.938602372340     t=     3496.5
guidesymopt> initial guidesym value for identity orientation=    -20.12710814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18762864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39629587     iterations=    16 aa     -1.38857        0.312595        -2.25427    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18762864     iterations=    11 aa    -0.252336        -1.08527        -1.80274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75068391     iterations=    16 aa      2.20309        -1.76718         1.27640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43025554     iterations=     7 aa     -1.70778       -0.701112        0.448378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31583505     iterations=    10 aa     -1.18810         2.65171        -1.30344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74847057     iterations=    13 aa    -0.195686E-01     1.13415        -1.54820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14100198     iterations=    10 aa     0.315691E-01    -2.18501        -1.67666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43025554     iterations=    14 aa     -1.82167       -0.711579E-01   -0.449328E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37571861     iterations=    19 aa      1.04710         1.67881        0.359215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18762864     iterations=     9 aa    -0.477507         2.20560       -0.604874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74847057     iterations=    15 aa     0.988077        -1.92931       -0.466418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37721581     iterations=    17 aa    -0.324421        -1.24474        0.825428    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18762864     iterations=    10 aa      1.07395        0.668279E-01     1.59862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74847057     iterations=    18 aa      1.52721        -1.48812       -0.877938E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18762864     iterations=    13 aa     -2.37928       -0.441813         1.04733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95879069     iterations=    12 aa      1.51256        -2.61580       -0.509913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74847057     iterations=    12 aa      2.25688        0.745982         1.11841    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18762864     iterations=    19 aa    -0.707580        -1.06903        -2.42093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92332158     iterations=    11 aa      1.06611         1.31546        -1.62007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15828901     iterations=     9 aa      1.85168       -0.670877        -1.41164    
guidesymopt> BEST orientation guidesym value     -21.18762864     for aa    -0.7075800151        -1.069034166        -2.420934295     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0284433     RMS=    0.7693562231E-02
guidesymcheck> mean and sd:         0.3794023072        0.2649478096 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3748169004        0.2545010010 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57970 E=    -121.028824518043     steps=   61 RMS= 0.73377E-02 Markov E=    -121.028443264214     t=     3496.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57971 E=    -120.339608500056     steps=  108 RMS= 0.68869E-02 Markov E=    -121.028824518043     t=     3496.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57972 E=    -121.028747963901     steps=   81 RMS= 0.79904E-02 Markov E=    -121.028824518043     t=     3496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57973 E=    -121.443468337693     steps=  111 RMS= 0.78416E-02 Markov E=    -121.028747963901     t=     3496.7
guidesymopt> initial guidesym value for identity orientation=    -19.73374430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09961312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05501022     iterations=    11 aa     -1.39612        0.225587       -0.704825    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66852676     iterations=    15 aa    -0.502042         2.16921       -0.533553    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66852676     iterations=    13 aa      1.13440        0.206330         1.90536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03028822     iterations=    10 aa     -2.19673         1.83815        0.845397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01750273     iterations=    11 aa     0.867516         1.90249        0.523332E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66852676     iterations=    13 aa     0.612564         2.31146        -1.02823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95153843     iterations=    15 aa     0.961390       -0.214957        -2.95100    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66852676     iterations=    10 aa      1.58817         2.08089        -1.34097    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66852676     iterations=     8 aa      1.12904        0.173828         1.85755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01750273     iterations=     7 aa    -0.128715E-01     2.14302        0.570612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09961312     iterations=    13 aa    -0.583728        0.838235       -0.147540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86916189     iterations=     7 aa     -1.64330       -0.249178E-01    -2.23912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26838006     iterations=    11 aa    -0.969989       -0.258314       -0.845607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26838006     iterations=    11 aa     -1.06059        0.758008        -2.40608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86916189     iterations=    13 aa     -1.09839       -0.783654        -1.27393    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23168507     iterations=     8 aa      1.44949       -0.211034E-02   -0.271650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03028822     iterations=     8 aa      2.65331        0.557326       -0.667611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26838006     iterations=    11 aa      2.31957       -0.538827        -1.02131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02056918     iterations=     8 aa     -1.80815         2.06102       -0.851726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03028822     iterations=    13 aa     0.446919       -0.572838         2.10626    
guidesymopt> BEST orientation guidesym value     -20.66852676     for aa      1.134404015        0.2063301933         1.905355868     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4434683     RMS=    0.7841571344E-02
guidesymcheck> mean and sd:         0.3987618033        0.2606526824 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4029410806        0.2732999678 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2874654218        1.7093354051       -2.9044648026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57974 E=    -120.363291403907     steps=  105 RMS= 0.73254E-02 Markov E=    -121.443468337693     t=     3496.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57975 E=    -121.219692251816     steps=   73 RMS= 0.75641E-02 Markov E=    -121.443468337693     t=     3496.9
guidesymopt> initial guidesym value for identity orientation=    -19.58966138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01614647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81610768     iterations=     8 aa      1.49141       -0.845860E-01    -1.01564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83761841     iterations=    14 aa    -0.368072         1.11972        0.715809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34846335     iterations=     9 aa     -2.37663       -0.500895         1.14517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91364443     iterations=     9 aa    -0.357519        0.537689        -1.04445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01614647     iterations=     9 aa      2.27649       -0.195470        0.654864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69010595     iterations=    13 aa      1.51032        -1.85646        -1.26427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68202925     iterations=     9 aa     -1.90134       -0.291092E-01    -1.83772    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.34846335     iterations=    11 aa      1.15426        0.208750         1.88805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89710407     iterations=    14 aa     0.699177        -1.48286         1.93887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73328225     iterations=    14 aa    -0.564706E-01    0.716554         1.89070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91364443     iterations=    10 aa     0.142046E-02    0.763641        -2.17132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83761841     iterations=    12 aa     -1.64489        -1.36934       -0.984759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83232784     iterations=    16 aa    -0.273776        -2.42332         1.88139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82493425     iterations=     7 aa     0.565772       -0.878627        0.968498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57063552     iterations=     9 aa     0.425945        0.481339        -2.35428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88202937     iterations=    25 aa      1.92815        0.956232         1.51189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01877797     iterations=     8 aa     -1.24002       -0.419515       -0.177899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83761841     iterations=    12 aa     -1.11425        -1.71771       -0.622705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83761841     iterations=    11 aa    -0.438392         1.10429        0.821876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90821203     iterations=    10 aa     -2.46922        0.448558        -1.19937    
guidesymopt> BEST orientation guidesym value     -20.34846335     for aa      1.154256910        0.2087499027         1.888052003     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2196923     RMS=    0.7564082829E-02
guidesymcheck> mean and sd:         0.4578846519        0.3413147655 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8638081551        1.8638081551       -3.6292930135
guidesymcheck> mean and sd:         0.4680731947        0.3313331418 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5155121933        2.5622585306       -3.9382558994
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57976 E=    -120.477679349343     steps=  100 RMS= 0.78425E-02 Markov E=    -121.219692251816     t=     3497.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57977 E=    -119.680181102473     steps=   87 RMS= 0.74318E-02 Markov E=    -121.219692251816     t=     3497.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57978 E=    -120.588657837693     steps=  101 RMS= 0.74821E-02 Markov E=    -121.219692251816     t=     3497.1
guidesymopt> initial guidesym value for identity orientation=    -19.71740527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10765989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97770730     iterations=    16 aa     -1.94666       -0.527754        0.144708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92754646     iterations=    15 aa    -0.408981        0.683499        -2.54656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92529547     iterations=    32 aa     0.199228         1.81000        0.134729    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.10765989     iterations=    13 aa      2.26819         1.12029         1.19731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05697339     iterations=    11 aa      1.92224        -1.27340       -0.171955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83627489     iterations=    10 aa    -0.420605        -1.86051        0.872852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83627489     iterations=    12 aa      1.31960        0.357041       -0.774137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09847044     iterations=    18 aa    -0.104896         1.06009         2.18215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09676156     iterations=    18 aa     -2.37066       -0.323466E-01    -1.07912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73976374     iterations=    10 aa      1.55680        0.254983         2.15556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82021452     iterations=     9 aa     -1.08234        -1.66400       -0.519179    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09847044     iterations=    14 aa     0.502392E-01     1.00617         1.91434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09847044     iterations=    12 aa     0.654040        0.547539        0.385657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77160941     iterations=     7 aa     0.508772        -2.04693        0.319476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73976374     iterations=    13 aa     -2.30395       -0.379743         1.57085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72096278     iterations=     7 aa     -2.11285        -1.69958        0.136308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06422324     iterations=    10 aa      1.35961       -0.799737        -1.14014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77826532     iterations=    11 aa    -0.906648         1.80542        -1.12346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92529547     iterations=    13 aa    -0.979240         1.68092         1.01231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76263484     iterations=    14 aa      2.80904        0.970790         1.32135    
guidesymopt> BEST orientation guidesym value     -20.10765989     for aa      2.268188407         1.120289373         1.197306543     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5886578     RMS=    0.7482050020E-02
guidesymcheck> mean and sd:         0.5182184677        0.3045281901 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6690032950        1.6690032950       -3.1326204684
guidesymcheck> mean and sd:         0.5261449870        0.3142458603 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57979 E=    -120.314580592038     steps=   60 RMS= 0.56471E-02 Markov E=    -120.588657837693     t=     3497.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57980 E=    -121.426428909062     steps=   56 RMS= 0.54251E-02 Markov E=    -120.588657837693     t=     3497.2
guidesymopt> initial guidesym value for identity orientation=    -19.65836297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00591143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96123793     iterations=    13 aa     0.778498        -1.75225         2.50538    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15046086     iterations=     9 aa    -0.181068       -0.940476         1.25371    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15046086     iterations=    10 aa    -0.937051       -0.102212        -1.11045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90395470     iterations=     8 aa     0.334075         1.09699        -1.52120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81170163     iterations=    18 aa     0.749938         1.01472       -0.374070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85806334     iterations=    24 aa    -0.107197         3.05639       -0.311655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69415539     iterations=    14 aa     0.471959         1.53911       -0.707696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80681209     iterations=    16 aa     -1.86736        -1.02352        -1.15878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75034059     iterations=    17 aa     -3.09439        0.545510       -0.967696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77475890     iterations=     8 aa     0.964741        0.861097        0.834555E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.15046086     iterations=    16 aa     -1.10487         2.40007         1.21389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77475890     iterations=     8 aa     -1.99338        0.527484        -1.25508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93823266     iterations=    12 aa     0.157273       -0.669486         1.40165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90199117     iterations=    14 aa     0.139880        0.800998        -2.51124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01938638     iterations=    14 aa      1.06080       -0.759589        -1.37703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65309997     iterations=    10 aa    -0.951968       -0.631566        -1.72292    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.15046086     iterations=    11 aa    -0.451681       -0.787027        0.641242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82662235     iterations=     9 aa      1.97451         2.10530        0.422814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77475890     iterations=     7 aa     -1.21280        -1.40522        0.249034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83619700     iterations=    11 aa    -0.857458        -1.08362       -0.768731    
guidesymopt> BEST orientation guidesym value     -20.15046086     for aa    -0.9370508669       -0.1022123589        -1.110453458     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4264289     RMS=    0.5425059218E-02
guidesymcheck> mean and sd:         0.4846960242        0.2825916214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5207090889        0.3560564739 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8032079388        3.1220821793       -3.4451713805
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57981 E=    -121.426239317852     steps=   66 RMS= 0.60954E-02 Markov E=    -121.426428909062     t=     3497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57982 E=    -121.425456732216     steps=   68 RMS= 0.77983E-02 Markov E=    -121.426239317852     t=     3497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57983 E=    -119.760645583072     steps=  116 RMS= 0.55320E-02 Markov E=    -121.425456732216     t=     3497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57984 E=    -119.070674606597     steps=  102 RMS= 0.59836E-02 Markov E=    -121.425456732216     t=     3497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57985 E=    -120.442810953217     steps=   94 RMS= 0.52799E-02 Markov E=    -121.425456732216     t=     3497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57986 E=    -120.705729767206     steps=   62 RMS= 0.74132E-02 Markov E=    -121.425456732216     t=     3497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57987 E=    -121.067454651408     steps=   55 RMS= 0.45096E-02 Markov E=    -121.425456732216     t=     3497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57988 E=    -121.426118749191     steps=   49 RMS= 0.69731E-02 Markov E=    -121.425456732216     t=     3497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57989 E=    -121.018394969000     steps=   66 RMS= 0.54593E-02 Markov E=    -121.426118749191     t=     3497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57990 E=    -120.151168347537     steps=  118 RMS= 0.71932E-02 Markov E=    -121.426118749191     t=     3497.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57991 E=    -120.755628860198     steps=   56 RMS= 0.63401E-02 Markov E=    -121.426118749191     t=     3497.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57992 E=    -120.717731657282     steps=   80 RMS= 0.54196E-02 Markov E=    -121.426118749191     t=     3497.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57993 E=    -121.426609595143     steps=   69 RMS= 0.58130E-02 Markov E=    -121.426118749191     t=     3497.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57994 E=    -121.169249476850     steps=   71 RMS= 0.58984E-02 Markov E=    -121.426609595143     t=     3497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57995 E=    -121.426449114164     steps=   57 RMS= 0.56741E-02 Markov E=    -121.426609595143     t=     3497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57996 E=    -120.504659005140     steps=   71 RMS= 0.65665E-02 Markov E=    -121.426449114164     t=     3497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57997 E=    -120.237959324905     steps=  126 RMS= 0.74166E-02 Markov E=    -121.426449114164     t=     3498.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57998 E=    -121.424059481649     steps=   50 RMS= 0.72470E-02 Markov E=    -121.426449114164     t=     3498.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      57999 E=    -120.334198731332     steps=   87 RMS= 0.77317E-02 Markov E=    -121.424059481649     t=     3498.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58000 E=    -121.421875389158     steps=   96 RMS= 0.76574E-02 Markov E=    -121.424059481649     t=     3498.1
guidesymopt> initial guidesym value for identity orientation=    -19.72761156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45679530    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06000673     iterations=     7 aa      1.18155        -1.93603       -0.258235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07060503     iterations=    11 aa     -1.38708       -0.219047E-01   -0.337678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08137913     iterations=    11 aa      1.02161         1.89499       -0.101540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93272353     iterations=     6 aa     0.792505E-01    -1.56312        -1.87042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93350406     iterations=     6 aa     0.681331         1.89022         1.84605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83673008     iterations=    10 aa     -1.67153       -0.585232E-01     1.50023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15784105     iterations=     8 aa    -0.435676         1.04434         2.66938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70659203     iterations=     7 aa     -1.89072       -0.677208        -1.14613    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06000673     iterations=     7 aa     0.578913         1.02299        -2.38914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08137913     iterations=    13 aa      1.52427         1.56089       -0.422312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38334651     iterations=    12 aa      1.09668       -0.457703        -1.97989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15784105     iterations=    15 aa     0.708423        0.363075       -0.100492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91429841     iterations=     8 aa      3.09770        -1.03084       -0.213875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87026850     iterations=     7 aa     -3.00944        0.885256        0.748624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15784105     iterations=     8 aa     -2.01437        -1.20238        0.112939E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.45679530     iterations=    10 aa      2.79332         1.09444        -1.60223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15990054     iterations=     8 aa    -0.424810        -2.27251         1.45223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33224945     iterations=    10 aa      1.17286         1.96337        0.342408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86484676     iterations=    12 aa     -3.03565       -0.774885       -0.827920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33224945     iterations=    13 aa      2.40184       -0.335210       -0.852630    
guidesymopt> BEST orientation guidesym value     -20.45679530     for aa      1.025131586       -0.3237959212         1.129051623     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4218754     RMS=    0.7657406278E-02
guidesymcheck> mean and sd:         0.4970222803        0.3924039030 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8118234940        1.8118234940       -3.1317663867
guidesymcheck> mean and sd:         0.4919664390        0.4325310684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.7243384030        3.5382863495       -3.4749519920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58001 E=    -120.711591331170     steps=   58 RMS= 0.45669E-02 Markov E=    -121.421875389158     t=     3498.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58002 E=    -119.815061413799     steps=   87 RMS= 0.59575E-02 Markov E=    -121.421875389158     t=     3498.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58003 E=    -120.331692890024     steps=   68 RMS= 0.57971E-02 Markov E=    -121.421875389158     t=     3498.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58004 E=    -120.907585923655     steps=   91 RMS= 0.74008E-02 Markov E=    -121.421875389158     t=     3498.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58005 E=    -119.657595427134     steps=   81 RMS= 0.78635E-02 Markov E=    -121.421875389158     t=     3498.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58006 E=    -121.425044157766     steps=   54 RMS= 0.70955E-02 Markov E=    -121.421875389158     t=     3498.4
guidesymopt> initial guidesym value for identity orientation=    -19.71760182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34328068    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46795205     iterations=    11 aa     0.662569       -0.766026        0.130263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15957839     iterations=    11 aa     -1.57605         2.36724        -1.16737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04743367     iterations=     9 aa      2.54137       -0.281351        -1.25488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34328068     iterations=     9 aa    -0.930572       -0.952629E-01    -1.10697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10708545     iterations=    20 aa      1.87668        -1.10287        0.642672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84354985     iterations=     7 aa     0.534273        0.448746        -2.52238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77319324     iterations=     9 aa    -0.176104         1.86427        -1.15793    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03006910     iterations=     8 aa    -0.703443        -1.20919        0.678064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06477419     iterations=    15 aa    -0.656823        0.582764        0.138637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79731420     iterations=     8 aa     -1.73447       -0.383716         1.75926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19442165     iterations=     7 aa      1.05552        0.561808        0.529022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37946513     iterations=    10 aa     -1.27171         2.73123        -1.55265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84354985     iterations=     5 aa     0.169563        0.543236        -1.42346    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75252223     iterations=     9 aa     0.199244         1.45815        0.428367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37946513     iterations=     7 aa     0.900975        0.415486       -0.493853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94170241     iterations=     5 aa     -1.44643       -0.262314         1.52111    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.46795205     iterations=    18 aa     0.944179       -0.456577        0.871643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79923100     iterations=    12 aa     -2.94565        0.442325       -0.144613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95652988     iterations=    21 aa     -1.43860         1.19300       -0.409505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78581026     iterations=     7 aa    -0.776802        0.291168         2.67251    
guidesymopt> BEST orientation guidesym value     -20.46795205     for aa     0.9441785251       -0.4565772789        0.8716428417     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4250442     RMS=    0.7095471115E-02
guidesymcheck> mean and sd:         0.4969189307        0.3912723533 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7658289919        1.7658289919       -3.1282053108
guidesymcheck> mean and sd:         0.4921331957        0.4339547070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.7395016119        3.5403253927       -3.4747607040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58007 E=    -121.426058744909     steps=   90 RMS= 0.57811E-02 Markov E=    -121.425044157766     t=     3498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58008 E=    -121.425480635099     steps=   87 RMS= 0.70607E-02 Markov E=    -121.426058744909     t=     3498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58009 E=    -120.857558129859     steps=   98 RMS= 0.67634E-02 Markov E=    -121.425480635099     t=     3498.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58010 E=    -120.473636158035     steps=   62 RMS= 0.63673E-02 Markov E=    -121.425480635099     t=     3498.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58011 E=    -121.425002911184     steps=   91 RMS= 0.71001E-02 Markov E=    -121.425480635099     t=     3498.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58012 E=    -120.936972726315     steps=  121 RMS= 0.70148E-02 Markov E=    -121.425002911184     t=     3498.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58013 E=    -120.397319864962     steps=   68 RMS= 0.74567E-02 Markov E=    -121.425002911184     t=     3498.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58014 E=    -118.380021674285     steps=   96 RMS= 0.60073E-02 Markov E=    -121.425002911184     t=     3498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58015 E=    -121.424808031999     steps=   83 RMS= 0.72366E-02 Markov E=    -121.425002911184     t=     3498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58016 E=    -120.594583862974     steps=   62 RMS= 0.74639E-02 Markov E=    -121.424808031999     t=     3498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58017 E=    -119.329645262361     steps=  143 RMS= 0.62528E-02 Markov E=    -121.424808031999     t=     3499.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58018 E=    -120.192194198270     steps=   76 RMS= 0.55729E-02 Markov E=    -121.424808031999     t=     3499.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58019 E=    -121.426620297555     steps=   78 RMS= 0.46391E-02 Markov E=    -121.424808031999     t=     3499.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58020 E=    -120.131750877893     steps=   73 RMS= 0.68830E-02 Markov E=    -121.426620297555     t=     3499.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58021 E=    -120.843209234921     steps=   72 RMS= 0.62493E-02 Markov E=    -121.426620297555     t=     3499.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58022 E=    -120.496573295027     steps=  141 RMS= 0.78892E-02 Markov E=    -121.426620297555     t=     3499.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58023 E=    -119.781722416168     steps=  112 RMS= 0.68149E-02 Markov E=    -121.426620297555     t=     3499.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58024 E=    -120.464655804566     steps=   57 RMS= 0.52139E-02 Markov E=    -121.426620297555     t=     3499.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58025 E=    -119.655644089074     steps=   75 RMS= 0.64884E-02 Markov E=    -121.426620297555     t=     3499.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58026 E=    -121.424607712252     steps=   73 RMS= 0.73553E-02 Markov E=    -121.426620297555     t=     3499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58027 E=    -118.986884144833     steps=   91 RMS= 0.59976E-02 Markov E=    -121.424607712252     t=     3499.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58028 E=    -118.498726532710     steps=  154 RMS= 0.70881E-02 Markov E=    -121.424607712252     t=     3499.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58029 E=    -120.660547787586     steps=   90 RMS= 0.72315E-02 Markov E=    -121.424607712252     t=     3499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58030 E=    -121.425581384966     steps=   81 RMS= 0.66025E-02 Markov E=    -121.424607712252     t=     3499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58031 E=    -120.204283381054     steps=  112 RMS= 0.78986E-02 Markov E=    -121.425581384966     t=     3499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58032 E=    -121.426357469345     steps=   60 RMS= 0.60466E-02 Markov E=    -121.425581384966     t=     3499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58033 E=    -121.425442897794     steps=   55 RMS= 0.65976E-02 Markov E=    -121.426357469345     t=     3499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58034 E=    -118.953488494648     steps=   89 RMS= 0.72378E-02 Markov E=    -121.425442897794     t=     3499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58035 E=    -121.423922923071     steps=   50 RMS= 0.76503E-02 Markov E=    -121.425442897794     t=     3500.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58036 E=    -120.776971266372     steps=  211 RMS= 0.58983E-02 Markov E=    -121.423922923071     t=     3500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58037 E=    -120.555840107498     steps=   80 RMS= 0.60396E-02 Markov E=    -121.423922923071     t=     3500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58038 E=    -118.577406193837     steps=  175 RMS= 0.78080E-02 Markov E=    -121.423922923071     t=     3500.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58039 E=    -120.831757019012     steps=  122 RMS= 0.79069E-02 Markov E=    -121.423922923071     t=     3500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58040 E=    -120.892691588068     steps=  133 RMS= 0.71179E-02 Markov E=    -121.423922923071     t=     3500.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58041 E=    -119.157939682958     steps=   84 RMS= 0.67354E-02 Markov E=    -121.423922923071     t=     3500.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58042 E=    -119.627598830446     steps=  106 RMS= 0.75259E-02 Markov E=    -121.423922923071     t=     3500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58043 E=    -121.113145403426     steps=   72 RMS= 0.69136E-02 Markov E=    -121.423922923071     t=     3500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58044 E=    -120.709662009812     steps=   59 RMS= 0.73735E-02 Markov E=    -121.423922923071     t=     3500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58045 E=    -120.080523539233     steps=   92 RMS= 0.60000E-02 Markov E=    -121.423922923071     t=     3500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58046 E=    -121.425141566807     steps=   47 RMS= 0.79867E-02 Markov E=    -121.423922923071     t=     3500.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58047 E=    -120.228013298721     steps=   84 RMS= 0.69761E-02 Markov E=    -121.425141566807     t=     3500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58048 E=    -121.518218664852     steps=  109 RMS= 0.44307E-02 Markov E=    -121.425141566807     t=     3500.7
guidesymopt> initial guidesym value for identity orientation=    -19.80868578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04785147    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35549798     iterations=    13 aa     0.128093        -1.09192         1.81050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05037316     iterations=    12 aa     -1.32222        0.664622        -1.12385    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89182389     iterations=     9 aa      1.34721         1.22045         1.50626    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42845578     iterations=    11 aa     0.469749        0.870855        0.479715    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42845578     iterations=    15 aa     -1.23544        -1.78112        0.171982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90734960     iterations=    10 aa    -0.524800E-01   -0.119408       -0.661452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27173495     iterations=    14 aa     0.710196        -1.47891        0.627608    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48762953     iterations=    16 aa      2.21654       -0.424134        0.737691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99270163     iterations=    13 aa    -0.578206        -1.76713        -2.44919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92047244     iterations=    11 aa     -2.48707        -1.95362       -0.728563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04785147     iterations=    15 aa    -0.196291        0.157180        -1.08303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99270163     iterations=    10 aa     0.377356         2.30095        -1.73489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89769331     iterations=    10 aa    -0.907247E-01    -1.73850        -1.02648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11303802     iterations=     8 aa    -0.724094       -0.533725         1.90983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74653614     iterations=     7 aa    -0.168904        0.389566         2.46256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99270163     iterations=    13 aa      1.33159        0.276123        0.956145    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53184963     iterations=     9 aa     -2.20784        0.399832        0.873108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01132435     iterations=     5 aa     0.480222       -0.307579       -0.466448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99270163     iterations=    10 aa     0.363398        -1.44764        -1.61967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07531115     iterations=     8 aa     -1.30841        0.406966        -2.68651    
guidesymopt> BEST orientation guidesym value     -20.53184963     for aa     -2.207836860        0.3998323161        0.8731079013     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5182187     RMS=    0.4430718438E-02
guidesymcheck> mean and sd:         0.5221424833        0.4323334498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0574617394        2.0574617394       -3.2972476715
guidesymcheck> mean and sd:         0.4795137314        0.3557217476 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58049 E=    -120.560856302270     steps=  103 RMS= 0.56547E-02 Markov E=    -121.518218664852     t=     3500.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58050 E=    -120.379187390258     steps=  113 RMS= 0.75780E-02 Markov E=    -121.518218664852     t=     3500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58051 E=    -120.922188896124     steps=   71 RMS= 0.68658E-02 Markov E=    -121.518218664852     t=     3500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58052 E=    -119.980429990173     steps=   79 RMS= 0.78934E-02 Markov E=    -121.518218664852     t=     3501.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58053 E=    -119.898993507276     steps=   65 RMS= 0.73254E-02 Markov E=    -121.518218664852     t=     3501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58054 E=    -121.531283791187     steps=   76 RMS= 0.75837E-02 Markov E=    -121.518218664852     t=     3501.1
guidesymopt> initial guidesym value for identity orientation=    -19.76287267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08542900    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20079430     iterations=     8 aa    -0.120992        0.235124        -1.89727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20079430     iterations=    12 aa      2.06857        -2.11018       -0.204032    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41035878     iterations=    15 aa     0.217370E-01    -2.30607        0.844071    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41035878     iterations=    14 aa     0.247670        0.980757        0.935138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39869389     iterations=    23 aa    -0.824048        0.551456        0.521956    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08542900     iterations=    16 aa      1.17801         2.33692        -1.99741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08542900     iterations=     9 aa    -0.990427         1.67190       -0.954559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26968824     iterations=    16 aa      1.79545        -1.34888       -0.210473E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31778294     iterations=    15 aa     -1.01322        0.611460        -1.94624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15621068     iterations=    10 aa     -1.89437        0.788762       -0.731220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20079430     iterations=    11 aa      2.04437         2.19497        0.279842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20079430     iterations=    14 aa    -0.126649       -0.274207         2.54675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85986088     iterations=    13 aa      2.43825       -0.971297       -0.572115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94402047     iterations=     8 aa     -1.79616        0.160538        -2.17326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86012114     iterations=    13 aa     0.248871        0.192270        0.110820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33990187     iterations=    11 aa    -0.673558       -0.619441        0.355984E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26968824     iterations=    10 aa      2.21785       -0.527342        0.417920    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54317138     iterations=    14 aa    -0.608292        -1.15126        -2.03267    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31778294     iterations=    13 aa      2.04941        -1.35202        -1.18054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18914629     iterations=    21 aa      2.42574        -1.49105        -1.04355    
guidesymopt> BEST orientation guidesym value     -20.54317138     for aa    -0.6082919101        -1.151259672        -2.032670168     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5312838     RMS=    0.7583657438E-02
guidesymcheck> mean and sd:         0.5016792908        0.4069949830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8121512936        1.8121512936       -3.9474611657
guidesymcheck> mean and sd:         0.5033047938        0.4206230884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.3668433979        3.2924304815       -3.3365934505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58055 E=    -121.178336163633     steps=   87 RMS= 0.74594E-02 Markov E=    -121.531283791187     t=     3501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58056 E=    -121.170947011456     steps=   96 RMS= 0.71689E-02 Markov E=    -121.531283791187     t=     3501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58057 E=    -121.518401148399     steps=   57 RMS= 0.36198E-02 Markov E=    -121.531283791187     t=     3501.3
guidesymopt> initial guidesym value for identity orientation=    -19.79292665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31878939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77701373     iterations=     6 aa     0.701693E-02    0.394365         1.75420    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54198834     iterations=    11 aa      1.42715         2.04149        -1.36162    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54198834     iterations=    17 aa     -2.35182       -0.732812         1.32710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51083833     iterations=    19 aa     0.445244        -2.16581       -0.580837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12031673     iterations=     7 aa     -1.68074         1.36197        -1.07022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27569581     iterations=    14 aa     -1.60762       -0.981933        -1.57993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15010715     iterations=    13 aa     -1.99056        -1.36345       -0.406311E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54198834     iterations=    18 aa     -2.32610       -0.154191         1.11379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38899951     iterations=    23 aa     0.869465        -2.26169         1.18198    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27569581     iterations=    13 aa      1.93837       -0.524431         1.83440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38899951     iterations=     7 aa     -2.25321       -0.231900       -0.839978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14481416     iterations=     9 aa     -1.35762        0.525604       -0.959261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83503436     iterations=    13 aa      1.45927       -0.522459        0.630669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38899951     iterations=    13 aa    -0.796109         1.09579         2.40954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85677204     iterations=    23 aa      1.08763         2.42844        0.778197E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87359077     iterations=    23 aa      1.56872       -0.878187         2.12706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08436789     iterations=     8 aa    -0.771494       -0.568343         1.82047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00975345     iterations=     9 aa     0.288338       -0.574099        -1.55493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27395348     iterations=    14 aa     -1.01933       -0.197939       -0.726000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00975345     iterations=     8 aa     0.586429        0.172753         1.14530    
guidesymopt> BEST orientation guidesym value     -20.54198834     for aa      1.427152186         2.041490644        -1.361615719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5184011     RMS=    0.3619821483E-02
guidesymcheck> mean and sd:         0.5113882442        0.4431027838 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.1337934001        2.1337934001       -3.3033922101
guidesymcheck> mean and sd:         0.4774426308        0.3806647332 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58058 E=    -118.948163210672     steps=   97 RMS= 0.64434E-02 Markov E=    -121.518401148399     t=     3501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58059 E=    -120.841397780972     steps=   74 RMS= 0.69241E-02 Markov E=    -121.518401148399     t=     3501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58060 E=    -118.767306353504     steps=   91 RMS= 0.68277E-02 Markov E=    -121.518401148399     t=     3501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58061 E=    -120.763212682865     steps=  144 RMS= 0.77119E-02 Markov E=    -121.518401148399     t=     3501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58062 E=    -120.253362996862     steps=   66 RMS= 0.65744E-02 Markov E=    -121.518401148399     t=     3501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58063 E=    -119.369741012804     steps=   96 RMS= 0.74857E-02 Markov E=    -121.518401148399     t=     3501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58064 E=    -121.192876997937     steps=   60 RMS= 0.64725E-02 Markov E=    -121.518401148399     t=     3501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58065 E=    -120.315555746384     steps=   68 RMS= 0.68587E-02 Markov E=    -121.518401148399     t=     3501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58066 E=    -121.515655897086     steps=  114 RMS= 0.79623E-02 Markov E=    -121.518401148399     t=     3501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58067 E=    -119.781968019984     steps=  111 RMS= 0.68257E-02 Markov E=    -121.515655897086     t=     3501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58068 E=    -120.628105264187     steps=  126 RMS= 0.76634E-02 Markov E=    -121.515655897086     t=     3501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58069 E=    -121.496934954405     steps=   54 RMS= 0.63412E-02 Markov E=    -121.515655897086     t=     3502.0
guidesymopt> initial guidesym value for identity orientation=    -19.79309874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13962520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10918228     iterations=    14 aa    -0.926611         1.61651        0.574348E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10918228     iterations=     9 aa     0.909170       -0.923163        0.512857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94889067     iterations=    11 aa     -1.04719        -1.90371         1.07915    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45627251     iterations=    13 aa     -2.36364       -0.675531         1.30373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24643286     iterations=     7 aa     -2.30565       -0.814684       -0.292400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32480262     iterations=    22 aa     -2.35365        0.691726        -1.10470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28842555     iterations=    13 aa      1.84260        -1.23000        0.513621E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13962520     iterations=    11 aa    -0.110489        0.213576        -1.84906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34633033     iterations=    14 aa      1.85426        -1.70720        -1.47432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98484821     iterations=    16 aa    -0.879625         1.74201        -1.05548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98484821     iterations=    12 aa     -1.12295         1.52870       -0.834654    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45627251     iterations=    11 aa     0.530286       -0.890190       -0.201130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24643286     iterations=     8 aa     -2.49378       -0.153834       -0.531141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24643286     iterations=    19 aa     0.535011        0.479332        0.127280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20406479     iterations=     7 aa     -1.22740       -0.720341        0.527164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86188139     iterations=     8 aa      1.57545         1.05684       -0.990816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34633033     iterations=    13 aa      2.10898        0.225671       -0.612629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79091329     iterations=    13 aa     0.356018        0.870506E-01   -0.701193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76602864     iterations=     8 aa     -1.97624        -2.00511       -0.542315E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24643286     iterations=     7 aa     0.232585        0.724035         1.13777    
guidesymopt> BEST orientation guidesym value     -20.45627251     for aa     -2.363637831       -0.6755307427         1.303728775     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4969350     RMS=    0.6341201720E-02
guidesymcheck> mean and sd:         0.5108273163        0.4034359544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.2259406247        2.2259406247       -3.3130192078
guidesymcheck> mean and sd:         0.4979151460        0.3778354056 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58070 E=    -121.033929028246     steps=   86 RMS= 0.66034E-02 Markov E=    -121.496934954405     t=     3502.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58071 E=    -120.035436549848     steps=  121 RMS= 0.72321E-02 Markov E=    -121.496934954405     t=     3502.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58072 E=    -120.947211903320     steps=   51 RMS= 0.59640E-02 Markov E=    -121.496934954405     t=     3502.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58073 E=    -121.020742618803     steps=   78 RMS= 0.78877E-02 Markov E=    -121.496934954405     t=     3502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58074 E=    -121.496204962498     steps=  114 RMS= 0.77203E-02 Markov E=    -121.496934954405     t=     3502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58075 E=    -120.730911779638     steps=   64 RMS= 0.79461E-02 Markov E=    -121.496204962498     t=     3502.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58076 E=    -121.213525684834     steps=  116 RMS= 0.72409E-02 Markov E=    -121.496204962498     t=     3502.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58077 E=    -121.178978608520     steps=  165 RMS= 0.49078E-02 Markov E=    -121.496204962498     t=     3502.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58078 E=    -121.495934318943     steps=   80 RMS= 0.70355E-02 Markov E=    -121.496204962498     t=     3502.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58079 E=    -120.986426776722     steps=   82 RMS= 0.52949E-02 Markov E=    -121.495934318943     t=     3502.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58080 E=    -119.185331533443     steps=  140 RMS= 0.75093E-02 Markov E=    -121.495934318943     t=     3502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58081 E=    -120.269389607220     steps=   69 RMS= 0.68259E-02 Markov E=    -121.495934318943     t=     3502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58082 E=    -121.035196733318     steps=   84 RMS= 0.51774E-02 Markov E=    -121.495934318943     t=     3502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58083 E=    -119.673042095905     steps=  113 RMS= 0.70813E-02 Markov E=    -121.495934318943     t=     3502.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58084 E=    -118.826891494064     steps=   76 RMS= 0.79561E-02 Markov E=    -121.495934318943     t=     3502.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58085 E=    -121.428266105977     steps=  146 RMS= 0.66323E-02 Markov E=    -121.495934318943     t=     3502.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58086 E=    -119.421530832542     steps=  115 RMS= 0.78573E-02 Markov E=    -121.495934318943     t=     3503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58087 E=    -119.260536384664     steps=  107 RMS= 0.74696E-02 Markov E=    -121.495934318943     t=     3503.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58088 E=    -120.920443047284     steps=   85 RMS= 0.72102E-02 Markov E=    -121.495934318943     t=     3503.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58089 E=    -121.495007996952     steps=  104 RMS= 0.77548E-02 Markov E=    -121.495934318943     t=     3503.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58090 E=    -120.179341726007     steps=  142 RMS= 0.70109E-02 Markov E=    -121.495007996952     t=     3503.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58091 E=    -119.464925542355     steps=   78 RMS= 0.60025E-02 Markov E=    -121.495007996952     t=     3503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58092 E=    -121.496776718030     steps=   59 RMS= 0.64029E-02 Markov E=    -121.495007996952     t=     3503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58093 E=    -121.496134720886     steps=   68 RMS= 0.77652E-02 Markov E=    -121.496776718030     t=     3503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58094 E=    -121.495913826331     steps=   59 RMS= 0.74653E-02 Markov E=    -121.496134720886     t=     3503.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58095 E=    -120.323815517010     steps=  105 RMS= 0.62087E-02 Markov E=    -121.495913826331     t=     3503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58096 E=    -121.496595718647     steps=   72 RMS= 0.61867E-02 Markov E=    -121.495913826331     t=     3503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58097 E=    -121.496223319223     steps=   70 RMS= 0.64274E-02 Markov E=    -121.496595718647     t=     3503.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58098 E=    -118.910391635117     steps=  113 RMS= 0.76967E-02 Markov E=    -121.496223319223     t=     3503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58099 E=    -121.578048521754     steps=  137 RMS= 0.54336E-02 Markov E=    -121.496223319223     t=     3503.7
guidesymopt> initial guidesym value for identity orientation=    -19.75056074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59780696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52937721     iterations=    13 aa     0.116601        -1.06534       -0.928283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12993120     iterations=    19 aa     0.928432         1.70687         1.22216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79211468     iterations=     7 aa     -1.75007       -0.992727         1.19879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52937721     iterations=    30 aa     0.340973       -0.984840       -0.522549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27714806     iterations=     9 aa     0.181696        -2.23886        0.912582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59780696     iterations=    16 aa      1.70744        -1.29948        0.187188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18319245     iterations=    13 aa     -2.43867        0.970275       -0.913899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84565986     iterations=    10 aa     0.615962         2.01732        0.629537E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40381472     iterations=    14 aa      1.59789         1.35547        0.952950E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59780696     iterations=    11 aa      2.33412        0.444055         1.09347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40381472     iterations=    10 aa    -0.688787       -0.801355        0.427910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08035027     iterations=     9 aa     0.377628         3.14478        0.357439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82761468     iterations=     8 aa     0.914744E-01    0.447350         1.36694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27714806     iterations=     7 aa      1.15266        -2.16093         1.30693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52937721     iterations=    31 aa     0.208516         2.22184       -0.826284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52937721     iterations=    24 aa      2.19638         1.61178        -1.53982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18319245     iterations=    14 aa     -2.38051         1.20489       -0.971749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12993120     iterations=     8 aa      1.60373        -1.02644        -1.09542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40381472     iterations=     7 aa    -0.149997        -1.15331         1.46762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40381472     iterations=    11 aa      1.70404        -2.04404        -1.53344    
guidesymopt> BEST orientation guidesym value     -20.59780696     for aa      2.233109110         1.272762894         1.365993646     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5780485     RMS=    0.5433599862E-02
guidesymcheck> mean and sd:         0.4866871446        0.3688694439 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5232531637        0.3920880456 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7061737014        3.2097692463       -3.1174013428
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58100 E=    -121.521034985839     steps=  126 RMS= 0.76782E-02 Markov E=    -121.578048521754     t=     3503.8
guidesymopt> initial guidesym value for identity orientation=    -19.98575546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45523507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13691170     iterations=    16 aa      1.65696        0.103859        0.742725E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50142531     iterations=    12 aa      1.23267        0.483414         2.44738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37284776     iterations=     7 aa      1.39718         1.54276        0.284662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45523507     iterations=    14 aa    -0.644229        0.740097       -0.757399E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16112959     iterations=    23 aa    -0.657978E-02    -1.30496       -0.649522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02200785     iterations=     8 aa      1.14599        0.134862       -0.730222E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90754857     iterations=     8 aa    -0.800830         1.23271         1.74245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03440073     iterations=    18 aa     0.350653       -0.394545         1.03489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16112959     iterations=    10 aa     -1.50044       -0.877163        -2.31197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28254387     iterations=    11 aa     0.572045       -0.756995         2.48846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90754857     iterations=    12 aa    -0.440848        -1.84889        0.298603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02200785     iterations=    11 aa     0.912729       -0.977540        -1.70490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94590781     iterations=    19 aa    -0.304688        0.995664        -1.79233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04640633     iterations=     9 aa    -0.630810        -2.49776       -0.606213    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16112959     iterations=     9 aa     0.934644         1.81011        -1.13690    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.50142531     iterations=    14 aa    -0.591374        -1.02578        -1.99168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37284776     iterations=    11 aa    -0.350424         2.34606         1.26685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45523507     iterations=    12 aa     -1.02778        0.187422         1.15726    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15581729     iterations=    11 aa     0.132055       -0.706195        -2.01397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94972707     iterations=    16 aa     0.914297       -0.965274         1.85575    
guidesymopt> BEST orientation guidesym value     -20.50142531     for aa    -0.5913739724        -1.025782670        -1.991681556     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5210350     RMS=    0.7678227189E-02
guidesymcheck> mean and sd:         0.4968729941        0.3504232608 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5291287621        0.4018849682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58101 E=    -121.075493992278     steps=   93 RMS= 0.70365E-02 Markov E=    -121.521034985839     t=     3503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58102 E=    -121.520871865040     steps=   60 RMS= 0.72159E-02 Markov E=    -121.521034985839     t=     3503.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58103 E=    -121.518798556217     steps=   65 RMS= 0.62312E-02 Markov E=    -121.520871865040     t=     3503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58104 E=    -120.956169678335     steps=  119 RMS= 0.56015E-02 Markov E=    -121.518798556217     t=     3504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58105 E=    -121.310443734161     steps=   84 RMS= 0.69570E-02 Markov E=    -121.518798556217     t=     3504.1
guidesymopt> initial guidesym value for identity orientation=    -19.80399203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39386046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00700615     iterations=    10 aa    -0.846060        -1.65845        0.671138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36016757     iterations=     9 aa      2.57056       -0.469822       -0.896396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15201137     iterations=     7 aa     0.132952         3.02894        0.283286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11813441     iterations=    12 aa    -0.522803         1.30256        0.507317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11813441     iterations=    14 aa     0.774286        -1.61155        0.537287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11813441     iterations=    14 aa    -0.337514         1.34899        0.280291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96445303     iterations=     8 aa      2.24425        -1.24058        0.464578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20337490     iterations=    17 aa     0.538840E-02    -1.23837         1.78950    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11813441     iterations=    11 aa    -0.219037        -1.75219       -0.293211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31209773     iterations=     8 aa      1.46100        -2.07513         1.32167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01070157     iterations=     9 aa    -0.269120         2.19211       -0.131778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17437482     iterations=    15 aa    -0.326381        -2.20602         2.26653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11813441     iterations=     7 aa    -0.747520         1.21948        0.785142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28235402     iterations=    15 aa    -0.422575       -0.946027        -1.77220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96445303     iterations=    18 aa      1.23839         3.22076        0.867039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36016757     iterations=     8 aa    -0.909775        0.350862        -2.30158    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.39386046     iterations=    18 aa     0.533557        0.741764        0.545348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28211123     iterations=    14 aa    -0.524635         2.09170       -0.384435    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49878939     iterations=    11 aa      1.71785        -1.25016        0.758717E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49878939     iterations=    12 aa     0.150750         1.18520        -1.80649    
guidesymopt> BEST orientation guidesym value     -20.49878939     for aa     0.1507496933         1.185197791        -1.806491487     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3104437     RMS=    0.6956960754E-02
guidesymcheck> mean and sd:         0.4946021597        0.3588337618 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.8596404413        1.8596404413       -3.2220847136
      58        1.9017656477        1.9017656477       -2.8663065248
guidesymcheck> suggest replacing atom       58 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58106 E=     -120.2897694399 steps=   60 RMS= 0.63573E-02                               t=     3504.1
guidesymcheck> suggest replacing atom       59 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58107 E=     -121.1978973299 steps=   43 RMS= 0.74624E-02                               t=     3504.2
guidesymcheck> mean and sd:         0.4595278629        0.3123150557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.9361923564        2.2601703585       -3.7934973591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58108 E=    -121.198278269270     steps=  100 RMS= 0.78884E-02 Markov E=    -121.310443734161     t=     3504.2
guidesymopt> initial guidesym value for identity orientation=    -19.80457328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62744442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34443979     iterations=    10 aa     -2.03110       -0.835868       -0.297507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34443979     iterations=    12 aa     -1.01942         1.12997         2.91078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62744442     iterations=     5 aa    -0.614688        0.736413       -0.370149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24810803     iterations=    11 aa      1.92463        0.957345       -0.146411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34286214     iterations=    11 aa     -1.22742       -0.355791       -0.897105    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62744442     iterations=    11 aa    -0.836237        0.466078        0.306759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34443979     iterations=     8 aa     0.582976        0.778020        0.505485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02348045     iterations=    10 aa    -0.308734E-01    0.222408        -1.82078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02348045     iterations=    15 aa      2.81801         1.05438        0.225907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48770661     iterations=    17 aa     -1.89082         1.14947        0.547916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48770661     iterations=    11 aa    -0.612136E-01     2.21971       -0.584948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05678411     iterations=    13 aa      1.88657        0.152324E-01   -0.506749    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62744442     iterations=     8 aa    -0.441028E-01    -2.38217       -0.974700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02348045     iterations=    10 aa    -0.198488        0.238812E-01    0.796390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08839134     iterations=    16 aa      1.30964        -1.57063        -1.49314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92315888     iterations=     9 aa      1.35660       -0.115754        0.453586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48770661     iterations=    15 aa     -1.14249         1.83299        0.166928E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48770661     iterations=    11 aa     -2.40741        0.873657E-02     1.09934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81292543     iterations=     9 aa      1.02912        0.857183         1.38843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25776585     iterations=    10 aa    -0.959933         1.05703         1.15835    
guidesymopt> BEST orientation guidesym value     -20.62744442     for aa      1.991092397       -0.9374949558        0.2641561239     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1982783     RMS=    0.7888399806E-02
guidesymcheck> mean and sd:         0.4818204742        0.4049529881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.1783803999        2.1783803999       -3.7943866983
guidesymcheck> mean and sd:         0.4750086589        0.3831164489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7501265661        3.0275194177       -3.1946311111
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58109 E=    -121.300478022775     steps=   74 RMS= 0.54058E-02 Markov E=    -121.198278269270     t=     3504.3
guidesymopt> initial guidesym value for identity orientation=    -19.92889036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57067588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71274045     iterations=    16 aa      1.97554         1.79772        -1.39950    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07678000     iterations=    14 aa     0.398503        0.113570       -0.451348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35062010     iterations=    14 aa      1.77791        0.575358       -0.540564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16083566     iterations=     9 aa    -0.168227        0.647661E-01    0.500453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05157947     iterations=    14 aa    -0.293023       -0.564293E-01    -2.39129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87780030     iterations=     7 aa     0.411075        -2.31804         1.96053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33125486     iterations=    10 aa     -1.33260        -1.76151        0.338196    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71274045     iterations=    33 aa     0.511437       -0.827959       -0.915366E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09840734     iterations=    15 aa     -1.31032         1.09548        -1.10597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48949519     iterations=     7 aa    -0.874930        0.147904        -1.80576    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71274045     iterations=     8 aa      1.14444        0.486043E-01     1.83463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05547204     iterations=    12 aa     -1.11564        -2.58857        0.925679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48949519     iterations=    10 aa     0.149168E-01   -0.847316         1.51413    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24005443     iterations=    17 aa    -0.187408        -1.79835       -0.338580    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33125486     iterations=    11 aa     0.825938        0.478709       -0.178674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33125486     iterations=    15 aa     -2.13422         1.33885        -1.20391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35098949     iterations=     9 aa     -2.33566        -1.36481        -1.42471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16019922     iterations=     8 aa     -2.59661        0.868638         1.50659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57067588     iterations=    12 aa    -0.297681        0.980244        -1.12789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78290564     iterations=     6 aa     0.878157        0.630535        -1.51608    
guidesymopt> BEST orientation guidesym value     -20.71274045     for aa     0.5114374661       -0.8279590632       -0.9153659885E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3004780     RMS=    0.5405755535E-02
guidesymcheck> mean and sd:         0.4443160722        0.3771617208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5871598357        1.5871598357       -3.4943195659
guidesymcheck> mean and sd:         0.4615285343        0.4173221135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9559047997        3.4436193399       -3.7445326084
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58110 E=    -120.610761927034     steps=   95 RMS= 0.50191E-02 Markov E=    -121.300478022775     t=     3504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58111 E=    -121.300717626824     steps=   56 RMS= 0.51387E-02 Markov E=    -121.300478022775     t=     3504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58112 E=    -121.481451494139     steps=   81 RMS= 0.67906E-02 Markov E=    -121.300717626824     t=     3504.5
guidesymopt> initial guidesym value for identity orientation=    -19.89900204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98709499    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17500716     iterations=    12 aa    -0.981037       -0.901605        0.247265E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47510046     iterations=     8 aa      2.11631       -0.566308        0.428859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95997628     iterations=     8 aa     -1.13655       -0.969459        -1.40971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29107086     iterations=    17 aa      2.19994       -0.788489        0.936083    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23490085     iterations=    11 aa      2.06656        -1.60962        -1.32575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15380760     iterations=     9 aa     0.628409       -0.989364         1.54878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31725572     iterations=     9 aa    -0.875486        0.443801E-01    -1.56892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96130112     iterations=    13 aa    -0.418835         2.01043        -2.62133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31725572     iterations=    13 aa     0.976447         2.17846        0.355049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96130112     iterations=    12 aa     -1.27171       -0.363271       -0.791686E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87402567     iterations=     8 aa      1.51011        -1.14162         2.16357    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47510046     iterations=    12 aa     0.862526        -2.05080       -0.608745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91659079     iterations=     7 aa    -0.266390        0.526655        0.443448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95063223     iterations=     6 aa      1.95968        0.430004         1.66024    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54770739     iterations=     8 aa     -1.22582         1.79500        0.354320E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54770739     iterations=     8 aa    -0.854399       -0.948613        -2.34033    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30036459     iterations=    13 aa     0.920730        0.325646       -0.653823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47510046     iterations=    21 aa    -0.909177        -1.12619         2.70218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91553833     iterations=    12 aa     0.168101        -2.12758        -1.82491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74167659     iterations=    10 aa      1.78625         1.30816        0.790080    
guidesymopt> BEST orientation guidesym value     -20.54770739     for aa     -1.225821452         1.794996965        0.3543199051E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4814515     RMS=    0.6790609612E-02
guidesymcheck> mean and sd:         0.4640716977        0.4044315526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.0563542657        2.0563542657       -3.8125449679
guidesymcheck> mean and sd:         0.4717781075        0.4574253694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.5257637694        3.5092248325       -3.2501698931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58113 E=    -120.228210184515     steps=   68 RMS= 0.72129E-02 Markov E=    -121.481451494139     t=     3504.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58114 E=    -120.369855519806     steps=  149 RMS= 0.69378E-02 Markov E=    -121.481451494139     t=     3504.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58115 E=    -120.679728137999     steps=   63 RMS= 0.73889E-02 Markov E=    -121.481451494139     t=     3504.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58116 E=    -120.742628528136     steps=   59 RMS= 0.73588E-02 Markov E=    -121.481451494139     t=     3504.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58117 E=    -118.785204227269     steps=  119 RMS= 0.76933E-02 Markov E=    -121.481451494139     t=     3504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58118 E=    -120.949797888081     steps=   63 RMS= 0.76342E-02 Markov E=    -121.481451494139     t=     3504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58119 E=    -119.252487131026     steps=  112 RMS= 0.76306E-02 Markov E=    -121.481451494139     t=     3504.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58120 E=    -121.482403113690     steps=   66 RMS= 0.63462E-02 Markov E=    -121.481451494139     t=     3504.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58121 E=    -121.482335310733     steps=   63 RMS= 0.52966E-02 Markov E=    -121.482403113690     t=     3504.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58122 E=    -121.481899693143     steps=   77 RMS= 0.73785E-02 Markov E=    -121.482335310733     t=     3505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58123 E=    -120.425877409103     steps=   53 RMS= 0.79411E-02 Markov E=    -121.481899693143     t=     3505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58124 E=    -120.405107774867     steps=  125 RMS= 0.78989E-02 Markov E=    -121.481899693143     t=     3505.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58125 E=    -120.632473512513     steps=   73 RMS= 0.49479E-02 Markov E=    -121.481899693143     t=     3505.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58126 E=    -120.156577600957     steps=  105 RMS= 0.60054E-02 Markov E=    -121.481899693143     t=     3505.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58127 E=    -121.019142182788     steps=   83 RMS= 0.79988E-02 Markov E=    -121.481899693143     t=     3505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58128 E=    -121.202584455400     steps=   73 RMS= 0.76039E-02 Markov E=    -121.481899693143     t=     3505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58129 E=    -121.481988752191     steps=   78 RMS= 0.70190E-02 Markov E=    -121.481899693143     t=     3505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58130 E=    -120.095569851194     steps=   88 RMS= 0.58541E-02 Markov E=    -121.481988752191     t=     3505.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58131 E=    -121.296939063663     steps=   79 RMS= 0.60823E-02 Markov E=    -121.481988752191     t=     3505.4
guidesymopt> initial guidesym value for identity orientation=    -19.90158105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30935364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18254062     iterations=    10 aa      1.69945        0.428501        -2.11281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09265031     iterations=     9 aa    -0.665367         2.11791        -2.04395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16021312     iterations=     8 aa    -0.818498       -0.143588        -1.14836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99329505     iterations=    13 aa     0.137519        0.126259       -0.471616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03384431     iterations=    11 aa     0.844194         1.66255       -0.675025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89406457     iterations=    10 aa    -0.327677         1.76833         1.01273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95220337     iterations=     7 aa      1.39578       -0.524603        0.794940    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41237070     iterations=    13 aa      2.17688         1.24154         1.22038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07460187     iterations=     9 aa     0.682833        0.990439E-01    0.618272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30935364     iterations=    17 aa     0.412546        -2.41027         1.05866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81059056     iterations=     7 aa    -0.863854        -1.57556         1.93545    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89624887     iterations=     9 aa     0.691660        0.256995        -2.74871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30935364     iterations=     7 aa    -0.424740         1.11728         2.20792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95220337     iterations=    17 aa     -1.93263       -0.558067         1.59666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30935364     iterations=    27 aa     0.557702        0.764900        0.410976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30935364     iterations=    13 aa      1.03912       -0.988541E-01    -1.49448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07460187     iterations=    12 aa     -1.79115        -1.98068        0.799702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84341555     iterations=    14 aa     0.110608       -0.208521         1.36400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93648287     iterations=    10 aa     0.557959        -3.01159       -0.170341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92340639     iterations=    18 aa      1.76771       -0.782419       -0.986987    
guidesymopt> BEST orientation guidesym value     -20.41237070     for aa      2.176882275         1.241535142         1.220379153     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2969391     RMS=    0.6082255914E-02
guidesymcheck> mean and sd:         0.4814559745        0.3835450174 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6745935111        1.6745935111       -3.0354101337
      64        1.8476545909        1.8476545909       -3.7682738700
guidesymcheck> suggest replacing atom       64 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58132 E=     -119.2914771136 steps=   56 RMS= 0.71329E-02                               t=     3505.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58133 E=     -120.1956835610 steps=   71 RMS= 0.72657E-02                               t=     3505.6
guidesymcheck> mean and sd:         0.4860769572        0.4063240518 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7338475746        2.9179785556       -3.1071921878
      48        1.8501773824        2.2821081243       -3.7267369111
guidesymcheck> suggest replacing atom       48 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58134 E=     -120.2516374811 steps=   73 RMS= 0.64397E-02                               t=     3505.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58135 E=     -120.4282201071 steps=   68 RMS= 0.64097E-02                               t=     3505.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58136 E=    -120.554142222742     steps=   83 RMS= 0.73660E-02 Markov E=    -121.296939063663     t=     3505.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58137 E=    -121.158932501916     steps=   96 RMS= 0.52366E-02 Markov E=    -121.296939063663     t=     3505.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58138 E=    -119.377987001969     steps=  238 RMS= 0.52173E-02 Markov E=    -121.296939063663     t=     3505.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58139 E=    -121.060831179400     steps=   67 RMS= 0.76950E-02 Markov E=    -121.296939063663     t=     3505.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58140 E=    -118.541368801253     steps=   90 RMS= 0.61139E-02 Markov E=    -121.296939063663     t=     3506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58141 E=    -121.020146213996     steps=   59 RMS= 0.66514E-02 Markov E=    -121.296939063663     t=     3506.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58142 E=    -119.194633866723     steps=  132 RMS= 0.77339E-02 Markov E=    -121.296939063663     t=     3506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58143 E=    -120.249999371102     steps=   81 RMS= 0.70285E-02 Markov E=    -121.296939063663     t=     3506.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58144 E=    -118.645619503538     steps=  120 RMS= 0.78944E-02 Markov E=    -121.296939063663     t=     3506.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58145 E=    -119.758750546971     steps=  103 RMS= 0.79530E-02 Markov E=    -121.296939063663     t=     3506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58146 E=    -121.008926793645     steps=   84 RMS= 0.57547E-02 Markov E=    -121.296939063663     t=     3506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58147 E=    -120.836431521873     steps=   70 RMS= 0.67719E-02 Markov E=    -121.296939063663     t=     3506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58148 E=    -120.868633285853     steps=  101 RMS= 0.78959E-02 Markov E=    -121.296939063663     t=     3506.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58149 E=    -119.800820353707     steps=  130 RMS= 0.65312E-02 Markov E=    -121.296939063663     t=     3506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58150 E=    -119.974143389243     steps=   87 RMS= 0.59593E-02 Markov E=    -121.296939063663     t=     3506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58151 E=    -121.306493398619     steps=   55 RMS= 0.77733E-02 Markov E=    -121.296939063663     t=     3506.6
guidesymopt> initial guidesym value for identity orientation=    -19.91489164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99988383    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31527424     iterations=    16 aa    -0.471443         1.09391         2.35982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24565722     iterations=     7 aa     -1.48255         2.33420         1.10024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88515652     iterations=     9 aa      1.17622        -1.34395         1.87261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20227507     iterations=    14 aa      1.88345        0.108688        -2.37853    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31527424     iterations=    10 aa    -0.586842         1.09233         2.50760    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31527424     iterations=     9 aa     0.676064E-01     1.00421         1.51458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10219417     iterations=    13 aa      2.28409        0.218521        0.480797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97694247     iterations=    14 aa      1.28953        -1.56631        -1.51396    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56513391     iterations=    14 aa     0.210548       -0.983683       -0.662441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13250856     iterations=    16 aa      1.18339         1.01500        0.803261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05881668     iterations=    10 aa     0.309200        -1.09753        -1.37921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47736468     iterations=     6 aa    -0.768716        0.587157        0.288944E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47736468     iterations=    11 aa      1.73375         2.16782         1.45795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20464699     iterations=    14 aa     0.189103         2.28092        0.943169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31527424     iterations=    10 aa      2.24064        -1.94672         1.41990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89767681     iterations=    17 aa     0.921898         1.90495         1.76676    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56513391     iterations=    10 aa     0.814768       -0.591754        0.678629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07906758     iterations=     8 aa      1.41164       -0.261314         2.39725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47736468     iterations=    22 aa    -0.737182        -2.40716        -1.23243    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91489189     iterations=    15 aa      2.98118        -1.00145       -0.347986    
guidesymopt> BEST orientation guidesym value     -20.56513391     for aa     0.2105482084       -0.9836829630       -0.6624405618     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3064934     RMS=    0.7773281545E-02
guidesymcheck> mean and sd:         0.4679402170        0.4464973352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.3232110408        2.3232110408       -3.4358080351
guidesymcheck> mean and sd:         0.4658936230        0.4177717463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.1755432150        3.8887516922       -3.7207368690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58152 E=    -121.308111916942     steps=   76 RMS= 0.43921E-02 Markov E=    -121.306493398619     t=     3506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58153 E=    -120.275694498406     steps=   93 RMS= 0.65638E-02 Markov E=    -121.308111916942     t=     3506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58154 E=    -119.836250508025     steps=   67 RMS= 0.63325E-02 Markov E=    -121.308111916942     t=     3506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58155 E=    -121.241914112534     steps=  111 RMS= 0.41186E-02 Markov E=    -121.308111916942     t=     3506.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58156 E=    -120.194575893608     steps=   79 RMS= 0.68237E-02 Markov E=    -121.308111916942     t=     3506.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58157 E=    -120.411813469360     steps=  138 RMS= 0.65177E-02 Markov E=    -121.308111916942     t=     3506.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58158 E=    -121.297316703899     steps=   69 RMS= 0.61640E-02 Markov E=    -121.308111916942     t=     3507.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.89955363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03461225    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30333674     iterations=    11 aa     -1.63836        -1.55296        0.968297E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08108714     iterations=     8 aa    -0.471047         2.04513        0.260367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04894825     iterations=    13 aa      1.48427       -0.551350       -0.859352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98742037     iterations=     7 aa     0.620489        -1.34243       -0.489942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96707251     iterations=    12 aa    -0.506263         1.53849         1.88158    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78422735     iterations=     6 aa      2.03439        0.345740        0.493664    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04894825     iterations=     7 aa      1.52498        0.372131E-01   -0.258687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03461225     iterations=    17 aa     0.139540        0.819545E-01   -0.824091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98742037     iterations=     9 aa      1.67260        0.372920         1.66673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14195182     iterations=    11 aa    -0.444442        0.536726       -0.130743    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45654298     iterations=    10 aa    -0.680043        0.684574       -0.197247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01174043     iterations=    12 aa      1.91500       -0.427204        0.947124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25382457     iterations=     9 aa     -1.09078        0.751461        -2.25059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95272422     iterations=     8 aa     -2.24509        0.392383        -1.88995    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04894825     iterations=     8 aa     0.892474        -1.69030        -1.92175    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25382457     iterations=    15 aa     0.236646        -1.21825         1.97051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04894825     iterations=    18 aa      1.50952        0.184711       -0.103155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14257815     iterations=    11 aa      2.10101         1.20669        0.884036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18797596     iterations=     8 aa     -1.88721       -0.928533        -1.50238    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45654298     iterations=     8 aa     0.463569         1.16316        -2.28700    
guidesymopt> BEST orientation guidesym value     -20.45654298     for aa     0.4635692236         1.163164323        -2.287003522     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2973167     RMS=    0.6163984272E-02
guidesymcheck> mean and sd:         0.5004125956        0.4086688488 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5096140402        0.4251076827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.2071086760        2.5856367852       -3.7730499513
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58159 E=    -118.929321046733     steps=  168 RMS= 0.70793E-02 Markov E=    -121.297316703899     t=     3507.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58160 E=    -120.682131285274     steps=  126 RMS= 0.54207E-02 Markov E=    -121.297316703899     t=     3507.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58161 E=    -120.986757671124     steps=   79 RMS= 0.54386E-02 Markov E=    -121.297316703899     t=     3507.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58162 E=    -120.699599301974     steps=   67 RMS= 0.52362E-02 Markov E=    -121.297316703899     t=     3507.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58163 E=    -121.343429182146     steps=   68 RMS= 0.56854E-02 Markov E=    -121.297316703899     t=     3507.3
guidesymopt> initial guidesym value for identity orientation=    -19.87163304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97502644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82416826     iterations=     9 aa      2.00822        -1.38383         1.19624    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22193212     iterations=    12 aa     0.488532        0.962660        -1.61062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10318118     iterations=    10 aa    -0.590939        0.734262        -1.06412    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23719588     iterations=    11 aa     0.894787       -0.996196        -2.76616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93736681     iterations=    12 aa      1.60965        0.126656E-01     1.36906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87786698     iterations=     7 aa     -1.38683         1.49870        -1.23937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87946177     iterations=     8 aa    -0.427786        0.363208         1.27497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86147659     iterations=    15 aa      1.86482        0.123748       -0.399292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22193212     iterations=    12 aa     0.103836        0.989237       -0.948681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97612131     iterations=    22 aa    -0.107572        0.141689       -0.820800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18465958     iterations=    11 aa    -0.497261        -1.74867       -0.545626    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.23719588     iterations=    15 aa     0.139882E-01     1.01560         1.59559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18465958     iterations=     8 aa    -0.270972         1.33139        0.162096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22193212     iterations=     9 aa     0.559712        0.947354        -1.72507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18465958     iterations=    11 aa     0.758042E-01     1.35980       -0.269439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09634245     iterations=     9 aa    -0.266551        0.666276       -0.727133    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59859610     iterations=     8 aa      1.25549        0.697073         2.65055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46001772     iterations=    17 aa    -0.263000         1.00926        -1.19511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09634245     iterations=     7 aa     0.592162E-01    -2.55074       -0.626902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81080611     iterations=     9 aa     -1.97715         1.77316        0.546693    
guidesymopt> BEST orientation guidesym value     -20.59859610     for aa      1.255489498        0.6970731164         2.650546563     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3434292     RMS=    0.5685376280E-02
guidesymcheck> mean and sd:         0.4733760438        0.4505983711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0763234452        2.0763234452       -3.4520988026
guidesymcheck> mean and sd:         0.4751843985        0.4443357955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0009026024        3.6560460038       -3.6880159958
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58164 E=    -121.482621883383     steps=   56 RMS= 0.33846E-02 Markov E=    -121.343429182146     t=     3507.4
guidesymopt> initial guidesym value for identity orientation=    -19.89823048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07263672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88118743     iterations=    10 aa     -2.05918        0.187397E-01   -0.239467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01621741     iterations=    22 aa     0.449868        0.717827         2.29185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01621741     iterations=    12 aa     0.666194        0.141924        0.768918    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56469784     iterations=    11 aa      2.10101         1.68937        -1.41915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23804847     iterations=     8 aa     0.451582        -2.46653       -0.509670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30287263     iterations=     9 aa    -0.714430       -0.357174       -0.604323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49122512     iterations=    10 aa    -0.780907        -2.41102        -1.26759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29279364     iterations=    16 aa     -1.13860        -1.90696        0.391042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12710139     iterations=     7 aa    -0.373576        0.940655        -1.61086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12710139     iterations=    13 aa      2.01527         1.37288        0.932288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29279364     iterations=     9 aa     0.982470        0.141795       -0.992847    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25497598     iterations=     8 aa    -0.987295E-01    0.968124       -0.515130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95319044     iterations=     8 aa    -0.470372         2.32592         1.96091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03033134     iterations=     7 aa     -2.71828        0.663999       -0.402282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19643510     iterations=    11 aa      1.43368         1.11587       -0.875804E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07263672     iterations=    14 aa     -1.15840         2.99699       -0.213464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25497598     iterations=     9 aa     0.810029        0.863264        -2.05791    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87028034     iterations=     9 aa      2.03693       -0.111975        -1.60885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22642170     iterations=     9 aa     -1.04980        0.620564        -2.21920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88603701     iterations=     8 aa    -0.121104       -0.196236       -0.819380    
guidesymopt> BEST orientation guidesym value     -20.56469784     for aa      2.101008254         1.689373479        -1.419149243     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4826219     RMS=    0.3384645964E-02
guidesymcheck> mean and sd:         0.4562223609        0.4060259382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.2155999469        2.2155999469       -3.8115123103
guidesymcheck> mean and sd:         0.4719622156        0.4597095173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.4608122453        3.5561104958       -3.2625210987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58165 E=    -120.806228256429     steps=   87 RMS= 0.78790E-02 Markov E=    -121.482621883383     t=     3507.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58166 E=    -121.482182504934     steps=   67 RMS= 0.65099E-02 Markov E=    -121.482621883383     t=     3507.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58167 E=    -119.211484625550     steps=   93 RMS= 0.76723E-02 Markov E=    -121.482182504934     t=     3507.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58168 E=    -119.531519017321     steps=   78 RMS= 0.53193E-02 Markov E=    -121.482182504934     t=     3507.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58169 E=    -119.039807647436     steps=   78 RMS= 0.75392E-02 Markov E=    -121.482182504934     t=     3507.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58170 E=    -121.482533279519     steps=   75 RMS= 0.38108E-02 Markov E=    -121.482182504934     t=     3507.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58171 E=    -120.565752510761     steps=   63 RMS= 0.49687E-02 Markov E=    -121.482533279519     t=     3507.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58172 E=    -119.953928448572     steps=   75 RMS= 0.79471E-02 Markov E=    -121.482533279519     t=     3507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58173 E=    -120.284480261244     steps=   95 RMS= 0.76414E-02 Markov E=    -121.482533279519     t=     3507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58174 E=    -121.481527913314     steps=   83 RMS= 0.75669E-02 Markov E=    -121.482533279519     t=     3507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58175 E=    -121.482238883427     steps=   59 RMS= 0.46911E-02 Markov E=    -121.481527913314     t=     3507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58176 E=    -120.498935140456     steps=  111 RMS= 0.78617E-02 Markov E=    -121.482238883427     t=     3507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58177 E=    -120.714169789415     steps=   84 RMS= 0.74147E-02 Markov E=    -121.482238883427     t=     3508.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58178 E=    -120.555688543312     steps=  119 RMS= 0.77053E-02 Markov E=    -121.482238883427     t=     3508.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58179 E=    -121.149096448754     steps=   46 RMS= 0.62328E-02 Markov E=    -121.482238883427     t=     3508.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58180 E=    -121.382976125221     steps=   60 RMS= 0.71533E-02 Markov E=    -121.482238883427     t=     3508.1
guidesymopt> initial guidesym value for identity orientation=    -19.78968831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31055250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95885610     iterations=    12 aa    -0.935055        -2.01234        0.917850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94997796     iterations=     7 aa      2.59183        -1.43886       -0.364056E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11191977     iterations=     8 aa     -1.31622       -0.154603        -2.00577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23445058     iterations=    18 aa    -0.716504         2.15777       -0.767067    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47487806     iterations=    14 aa     0.912559E-01     2.29016       -0.664794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20608749     iterations=     9 aa     0.870418        -3.14738        0.725072    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60023251     iterations=    12 aa    -0.445557        -2.41472        -1.18888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11191977     iterations=     7 aa     -1.45833        0.193937        -2.41213    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15007028     iterations=    14 aa     -1.53965        0.175464        -1.90459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47487806     iterations=    12 aa     0.161794       -0.945142       -0.745131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89757390     iterations=     9 aa      1.90341         1.13554         2.14617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93177347     iterations=     8 aa     0.174258        0.357355E-01    -1.56589    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05506208     iterations=    12 aa     -1.83698        -1.05080        -1.65397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56317774     iterations=     9 aa      2.18174        -1.09263        0.391180    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60023251     iterations=    11 aa    -0.970151        0.267818        0.662715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34944693     iterations=     8 aa     -1.21254       -0.441564       -0.747713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10054739     iterations=    14 aa    -0.586985         1.04709        0.835915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47487806     iterations=    14 aa    -0.333386        -1.00796        -1.63736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56317774     iterations=    11 aa     -2.63471        -1.51671        -1.16344    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60023251     iterations=    29 aa    -0.988071        0.220942        0.752832    
guidesymopt> BEST orientation guidesym value     -20.60023251     for aa    -0.9701514237        0.2678180837        0.6627150992     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3829761     RMS=    0.7153333477E-02
guidesymcheck> mean and sd:         0.4706441883        0.4005781578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6974035036        1.6974035036       -3.6804721687
guidesymcheck> mean and sd:         0.4995028020        0.4715591254 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0703833364        3.4241273870       -3.3944670802
      20        2.4812744538        4.1786779574       -3.6804721687
guidesymcheck> suggest replacing atom       20 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58181 E=     -119.5016158196 steps=   67 RMS= 0.54056E-02                               t=     3508.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58182 E=     -118.9346790046 steps=   68 RMS= 0.59602E-02                               t=     3508.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58183 E=    -119.630758662461     steps=  106 RMS= 0.78145E-02 Markov E=    -121.382976125221     t=     3508.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58184 E=    -121.384676495896     steps=   81 RMS= 0.75091E-02 Markov E=    -121.382976125221     t=     3508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58185 E=    -121.132630068177     steps=   66 RMS= 0.48244E-02 Markov E=    -121.384676495896     t=     3508.4
guidesymopt> initial guidesym value for identity orientation=    -19.68538741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23772705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19210878     iterations=    10 aa    -0.838839       -0.909769        0.679311E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42567777     iterations=    15 aa     -1.08348       -0.287807         1.56706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04555455     iterations=    11 aa     0.305324         2.04610        0.220926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14670678     iterations=     7 aa     0.478078       -0.254146       -0.445784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07130833     iterations=     8 aa    -0.426867         1.14839         2.12292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96477775     iterations=    16 aa    -0.281264         1.34534        0.269407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76104407     iterations=     9 aa    -0.719747E-01    0.578755E-01    -1.18941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07130833     iterations=    15 aa     -1.10925         2.93591        -1.54828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07130833     iterations=    11 aa     -2.21999       -0.333486       -0.675952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84524032     iterations=    10 aa      2.45551        0.469986       -0.947587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96477775     iterations=    17 aa    -0.885955         1.14331         1.02056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97354764     iterations=    17 aa      1.29678        -1.60632        0.856718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14670678     iterations=    14 aa     0.511070       -0.165068       -0.101964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86457224     iterations=     8 aa      1.49039       -0.868067       -0.594642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39286084     iterations=     6 aa    -0.898645       -0.925182        -2.45165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97916225     iterations=     9 aa     0.487805        0.575862        0.471095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23772705     iterations=     9 aa    -0.683269       -0.521613       -0.231968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36516047     iterations=    27 aa      1.70455        -1.63847        0.215723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39286084     iterations=    11 aa      1.16506        0.220921         2.11931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07130833     iterations=    14 aa      1.07763       -0.321508E-01    -1.42155    
guidesymopt> BEST orientation guidesym value     -20.42567777     for aa     -1.083480652       -0.2878068142         1.567055523     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1326301     RMS=    0.4824417435E-02
guidesymcheck> mean and sd:         0.5001302359        0.4568996343 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5332892034        0.5323228987 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.3160844324        3.7083515569       -3.4183906142
      20        2.8415114787        4.3505843107       -3.5645250446
guidesymcheck> suggest replacing atom       20 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58186 E=     -120.6235041220 steps=   65 RMS= 0.75433E-02                               t=     3508.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58187 E=     -120.0391874055 steps=   83 RMS= 0.74860E-02                               t=     3508.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58188 E=    -119.874078499225     steps=   77 RMS= 0.61972E-02 Markov E=    -121.132630068177     t=     3508.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58189 E=    -121.099978971981     steps=  127 RMS= 0.75377E-02 Markov E=    -121.132630068177     t=     3508.6
guidesymopt> initial guidesym value for identity orientation=    -19.72309033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58711426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09197650     iterations=     9 aa     -1.45126         2.29864       -0.492853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00759841     iterations=     9 aa      1.65681        0.275876        -2.41690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42205158     iterations=    14 aa     -1.92325        -1.94078        -1.18824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19540249     iterations=     7 aa      1.83418        -1.51982        -1.72776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09769439     iterations=     9 aa     0.482351        0.578212        0.469521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82358203     iterations=    10 aa     -1.84785       -0.560952       -0.579087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27712063     iterations=    12 aa     0.843165       -0.676443        0.465865    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42205158     iterations=    10 aa      2.10201        -1.07841        0.509805    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58711426     iterations=    14 aa    -0.689109        0.722967       -0.411522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09197650     iterations=     9 aa     -2.03869        -1.91626        0.631653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87103973     iterations=    19 aa     -1.52126        -1.78144         1.51722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82125616     iterations=     8 aa      1.19268         1.53323        0.755657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25025182     iterations=    16 aa      1.04364        0.159470         1.25173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87132156     iterations=     9 aa    -0.145825       -0.117886        -1.51314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91110890     iterations=     9 aa     -1.61337         1.40785        -1.12108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10069144     iterations=    12 aa     0.556374       -0.864375         1.65893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92794646     iterations=    10 aa      1.32574        0.454301        0.154949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27712063     iterations=    23 aa      1.28617        0.262779         2.00896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39537039     iterations=    17 aa     0.668211       -0.967331         2.53593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92794646     iterations=    17 aa     -1.46259       -0.999970        0.529437    
guidesymopt> BEST orientation guidesym value     -20.58711426     for aa      2.238584989        0.8811391234E-01    0.7075935301     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0999790     RMS=    0.7537670294E-02
guidesymcheck> mean and sd:         0.4862386905        0.4642127370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        3.0243067289        3.0243067289       -3.5672323217
guidesymcheck> mean and sd:         0.4924050447        0.5134784081 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        3.0243067289        6.0486134579       -3.5672323217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58190 E=    -121.120378587037     steps=   51 RMS= 0.75029E-02 Markov E=    -121.099978971981     t=     3508.7
guidesymopt> initial guidesym value for identity orientation=    -19.75313347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59422201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01428989     iterations=    13 aa     0.404160        -1.71541        0.139954    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59422201     iterations=     8 aa    -0.748136        0.641734       -0.241989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12582614     iterations=    11 aa     0.390240       -0.950557        -1.18996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02319426     iterations=    14 aa     -1.92126        0.385117        0.713661    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59422201     iterations=    12 aa    -0.445468        0.928801       -0.999893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27071067     iterations=    14 aa      2.29925         1.47397        -1.69633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02342115     iterations=     8 aa     -1.05395       -0.974540        0.988125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40289637     iterations=    20 aa    -0.993164        0.451892         1.07356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83567034     iterations=     9 aa    -0.171532       -0.448422       -0.769074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56372756     iterations=    11 aa    -0.679732        0.654274        0.957080E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56372756     iterations=    14 aa      1.60487        -1.50403        0.729467E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28488948     iterations=     8 aa     -1.94414         1.06921        0.646612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03556066     iterations=    17 aa      1.85090       -0.165423        -2.22144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15512950     iterations=     5 aa     -2.58111         1.05122         1.35105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83567034     iterations=    11 aa     -2.77955        0.882649        0.656881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18266259     iterations=    18 aa     -2.38814        0.433639        -1.04355    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.59422201     iterations=    12 aa      1.55722        -1.50685       -0.221093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36762805     iterations=     8 aa    -0.608618E-01     2.06059         1.22157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27071067     iterations=    29 aa     -1.58926         1.28292        0.317118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15512950     iterations=    12 aa     0.231447E-01   -0.922298        0.671297    
guidesymopt> BEST orientation guidesym value     -20.59422201     for aa      1.557224471        -1.506845632       -0.2210927936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1203786     RMS=    0.7502919132E-02
guidesymcheck> mean and sd:         0.5009541932        0.4615707346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.9972118853        2.9972118853       -3.5487414163
guidesymcheck> mean and sd:         0.5041162385        0.5058878415 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.9972118853        5.9944237706       -3.5487414163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58191 E=    -119.549806815415     steps=   76 RMS= 0.41957E-02 Markov E=    -121.120378587037     t=     3508.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58192 E=    -121.026584465958     steps=  143 RMS= 0.63258E-02 Markov E=    -121.120378587037     t=     3508.9
guidesymopt> initial guidesym value for identity orientation=    -19.94371848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32345778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06049588     iterations=     8 aa     0.162634       -0.465554        -2.30241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06049588     iterations=     7 aa     -1.97323         2.02675       -0.373302    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58506710     iterations=    14 aa    -0.774394         2.40235        0.970753    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69676790     iterations=    13 aa     0.869268        -2.06660       -0.610900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58506710     iterations=    19 aa      1.90031         1.30836       -0.271419    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69676790     iterations=    15 aa     0.803806         1.18848        -2.72960    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58506710     iterations=    15 aa    -0.109481E-01   -0.917555         1.29572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05812881     iterations=    12 aa     0.674773        -1.25869        -1.19104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25234857     iterations=    14 aa     -1.12408        -1.46206        -1.19992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29037410     iterations=     6 aa      1.22613       -0.507656E-01     1.45465    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.69676790     iterations=    22 aa      1.89618        -1.06962        0.129821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58506710     iterations=    20 aa     0.352129       -0.957336         1.96421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22085047     iterations=    14 aa      1.90160        -2.01183        -1.09862    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69676790     iterations=    10 aa    -0.550084E-01     1.09722        -1.62937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23971820     iterations=     7 aa    -0.451728        -2.54767        0.795996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38968124     iterations=    12 aa     -1.45880         1.99635         1.88549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97389116     iterations=    12 aa     -1.56611       -0.602353         1.04231    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69676790     iterations=    16 aa    -0.973906        -2.40939        -1.32510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38968124     iterations=     9 aa     -1.32143         1.10424        -2.20444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17413178     iterations=    10 aa     -1.74121         1.39857        0.403374    
guidesymopt> BEST orientation guidesym value     -20.69676790     for aa     0.8692676557        -2.066599483       -0.6108998546     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0265845     RMS=    0.6325842076E-02
guidesymcheck> mean and sd:         0.4724603054        0.4236168694 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0750750748        2.0750750748       -3.8263736976
guidesymcheck> mean and sd:         0.4708844635        0.4051309456 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58193 E=    -120.900563426105     steps=   78 RMS= 0.59216E-02 Markov E=    -121.026584465958     t=     3508.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58194 E=    -119.631837012917     steps=  240 RMS= 0.67633E-02 Markov E=    -121.026584465958     t=     3509.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58195 E=    -119.931093594284     steps=   66 RMS= 0.77497E-02 Markov E=    -121.026584465958     t=     3509.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58196 E=    -120.255835084395     steps=  133 RMS= 0.74199E-02 Markov E=    -121.026584465958     t=     3509.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58197 E=    -119.412573834428     steps=   97 RMS= 0.51889E-02 Markov E=    -121.026584465958     t=     3509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58198 E=    -120.070890941327     steps=   62 RMS= 0.63735E-02 Markov E=    -121.026584465958     t=     3509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58199 E=    -120.404255072793     steps=   81 RMS= 0.59521E-02 Markov E=    -121.026584465958     t=     3509.4
guidesymopt> initial guidesym value for identity orientation=    -19.83280602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25325047    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46712003     iterations=     8 aa     -1.05749       -0.481644         2.05074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10604697     iterations=     7 aa     -2.20588        -1.76982        0.458500    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46712003     iterations=     8 aa      2.33575        0.363198        0.911805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08199608     iterations=     9 aa      1.34845        0.561996         1.28093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99573150     iterations=    18 aa     -1.89544       -0.265272        -1.71927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18667225     iterations=    12 aa    -0.720300       -0.514893       -0.966563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22994410     iterations=    10 aa    -0.710816        -2.16646       -0.796004    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46712003     iterations=     8 aa     0.390842         1.13203        -2.18440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06438355     iterations=     8 aa     -1.35548        0.509858       -0.878176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46712003     iterations=    12 aa     -1.00469        0.703141E-01     1.15902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08199608     iterations=    11 aa     -1.35826        -1.75827         1.68862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04137709     iterations=     6 aa    -0.241721         2.36886       -0.988779    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.46633934     iterations=    20 aa    -0.411083         1.02727         2.84895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08199608     iterations=     8 aa      1.07854         1.30824         2.03438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10604697     iterations=    10 aa     -2.44695         1.21118       -0.162539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42655219     iterations=    15 aa     0.415449E-01     2.40971        0.661899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27144324     iterations=    23 aa     -1.51371         2.64232        0.261811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42655219     iterations=    14 aa      1.32190       -0.649123         3.24946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84946350     iterations=     9 aa     -1.26253         1.73925        -1.67377    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46633934     iterations=    19 aa     -1.77807        -1.64560        0.295950    
guidesymopt> BEST orientation guidesym value     -20.46712003     for aa     -1.004693143        0.7031410701E-01     1.159024404     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4042551     RMS=    0.5952142231E-02
guidesymcheck> mean and sd:         0.5149736508        0.3877956432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7323118466        1.7323118466       -3.0003851053
guidesymcheck> mean and sd:         0.4995477381        0.3653203890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9239990555        3.4932850414       -3.2234348830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58200 E=    -118.748103758396     steps=  131 RMS= 0.65644E-02 Markov E=    -120.404255072793     t=     3509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58201 E=    -120.371579515615     steps=   86 RMS= 0.70595E-02 Markov E=    -120.404255072793     t=     3509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58202 E=    -119.331342260363     steps=  102 RMS= 0.70271E-02 Markov E=    -120.404255072793     t=     3509.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58203 E=    -120.237106227807     steps=  151 RMS= 0.69183E-02 Markov E=    -120.404255072793     t=     3509.7
guidesymopt> initial guidesym value for identity orientation=    -19.82957632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41112749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56224439     iterations=     9 aa      2.19420        -1.63473        -1.23821    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56705008     iterations=    12 aa     -1.02578       -0.349779E-02     1.39411    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56705008     iterations=    16 aa    -0.611125        0.711548       -0.198089    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56705008     iterations=     9 aa    -0.908216        0.318053        0.771411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96511735     iterations=    15 aa      1.29185        0.381395       -0.684523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12931617     iterations=    12 aa     -1.23494         1.35586        0.527733E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17287684     iterations=    13 aa    -0.588890         1.68675        -1.40672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97442728     iterations=     9 aa      1.86895       -0.927369         1.47445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40047960     iterations=    14 aa     -2.24862        0.199715        0.879499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74577304     iterations=    13 aa     0.992736        -1.84156        0.890523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40047960     iterations=    10 aa      1.21162        0.621790         2.35922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12931617     iterations=    30 aa    -0.859641        -1.41369        -2.04678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56224439     iterations=    14 aa      1.74369         1.47219       -0.658415E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41405298     iterations=     8 aa      2.02842        0.738132E-01   -0.881067    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56705008     iterations=    15 aa     0.271246         1.08961        -1.93790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01678725     iterations=    12 aa      1.62947        0.683005        0.253328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41112749     iterations=     7 aa     -1.91729        -1.37536        0.729600E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.56705008     iterations=    13 aa     -1.06940       -0.310454         1.89562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40047960     iterations=     8 aa    -0.435522        -1.14950        -1.92957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34575738     iterations=     9 aa      1.84036        -2.10923         1.52506    
guidesymopt> BEST orientation guidesym value     -20.56705008     for aa     -1.025783522       -0.3497792093E-02     1.394105036     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2371062     RMS=    0.6918307232E-02
guidesymcheck> mean and sd:         0.4815781864        0.3763205938 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7501842910        1.7501842910       -3.3348942390
guidesymcheck> mean and sd:         0.4668091658        0.3582960650 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9626490160        2.3338941033       -3.6126732124
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58204 E=    -119.504937759420     steps=  142 RMS= 0.76632E-02 Markov E=    -120.237106227807     t=     3509.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58205 E=    -120.375093182804     steps=  211 RMS= 0.68335E-02 Markov E=    -120.237106227807     t=     3509.9
guidesymopt> initial guidesym value for identity orientation=    -20.27620708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47444664    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51703409     iterations=     7 aa     -1.23274        -1.40948         1.73599    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77658197     iterations=     9 aa     -2.06511        0.929540        0.462372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10672244     iterations=     6 aa    -0.123315       -0.880961         2.13188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76173368     iterations=    18 aa     0.543607         1.96496        0.697791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50914468     iterations=    11 aa     0.649149        0.767550        -1.87856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40889475     iterations=    12 aa     0.115915         2.18593        0.973166E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76173368     iterations=    22 aa     -1.15620       -0.355795       -0.810008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55194053     iterations=     9 aa      2.45381        -2.07277       -0.256517    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83065610     iterations=    10 aa     0.968483        0.948421E-01    -1.12130    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03495430     iterations=     8 aa     -1.05546       -0.458705         2.13296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19765707     iterations=    10 aa     0.214535         1.04936         2.84334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77658197     iterations=    14 aa     -1.15855         1.90642       -0.192603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44945456     iterations=    22 aa     0.905743        0.198100        -1.45990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76173368     iterations=    18 aa     -1.30777        0.147551        -1.51774    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45100331     iterations=     8 aa      2.32542        0.764984       -0.963128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28651394     iterations=    16 aa     -2.17209         2.26347       -0.537120    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03495430     iterations=     7 aa      2.02496         1.88117         1.36892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47444664     iterations=    16 aa      1.22214        -2.31992        0.817635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76173368     iterations=    11 aa     -1.27341       -0.237700E-01    -1.29473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77658197     iterations=    14 aa    -0.338899E-01     2.33717       -0.750208    
guidesymopt> BEST orientation guidesym value     -21.03495430     for aa     -1.055455817       -0.4587054358         2.132959825     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3750932     RMS=    0.6833512798E-02
guidesymcheck> mean and sd:         0.4450850710        0.4239576819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.6616816119        2.6616816119       -2.8011164610
guidesymcheck> mean and sd:         0.4251966115        0.3546783559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.8443086594        1.9328862602       -3.1803635926
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58206 E=    -120.930848537481     steps=   71 RMS= 0.59710E-02 Markov E=    -120.375093182804     t=     3510.0
guidesymopt> initial guidesym value for identity orientation=    -20.42875910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82792254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34314652     iterations=    11 aa      1.42362        0.608745       -0.407989    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85244739     iterations=    16 aa      1.46799        -2.47246         1.14336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25827887     iterations=    13 aa      1.02628        -2.11913        0.407749    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86089447     iterations=    15 aa      2.19782       -0.892698        -1.39961    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86089447     iterations=     9 aa     -1.30946        0.401599        -1.94396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82792254     iterations=     6 aa    -0.877661       -0.442393       -0.501929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51194703     iterations=     8 aa     -1.24377       -0.137710       -0.384031    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86089447     iterations=    10 aa      1.48648         1.36048       -0.961411E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63887089     iterations=    11 aa      1.52484       -0.466263       -0.166081    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86089447     iterations=     8 aa    -0.251936        -1.15178        0.956541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58508716     iterations=     6 aa     -1.36573         1.57533        0.385907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41252329     iterations=     7 aa     -1.84647        -1.07835        -1.36543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50432926     iterations=     9 aa    -0.714405E-01    0.115444E-01    -1.59873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46218526     iterations=    19 aa    -0.991482E-01    0.120704        -1.00741    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09283807     iterations=    22 aa    -0.865880        0.411138        0.556660    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82792254     iterations=     9 aa      2.30284       -0.837461        -1.14618    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09283807     iterations=    11 aa     0.720430         1.09587        -2.53191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86089447     iterations=     9 aa    -0.293849        -1.13441        0.889429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86089447     iterations=    12 aa    -0.592235       -0.968321        0.365722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85244739     iterations=     9 aa    -0.215680        0.939302         2.25170    
guidesymopt> BEST orientation guidesym value     -21.09283807     for aa    -0.8658803704        0.4111378649        0.5566604729     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9308485     RMS=    0.5970984373E-02
guidesymcheck> mean and sd:         0.4467881932        0.3639897267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6323272792        1.6323272792       -3.7243249847
guidesymcheck> mean and sd:         0.4349104544        0.3394235742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5320467377        1.7747886021       -3.6453252281
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58207 E=    -120.635451353551     steps=   85 RMS= 0.58819E-02 Markov E=    -120.930848537481     t=     3510.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58208 E=    -120.162976034477     steps=   81 RMS= 0.75505E-02 Markov E=    -120.930848537481     t=     3510.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58209 E=    -120.234722198476     steps=   60 RMS= 0.70479E-02 Markov E=    -120.930848537481     t=     3510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58210 E=    -119.606690382179     steps=  172 RMS= 0.78460E-02 Markov E=    -120.930848537481     t=     3510.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58211 E=    -120.171407297235     steps=   85 RMS= 0.62023E-02 Markov E=    -120.930848537481     t=     3510.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58212 E=    -120.721965559998     steps=   94 RMS= 0.77471E-02 Markov E=    -120.930848537481     t=     3510.4
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.41262517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77092565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16453136     iterations=     9 aa    -0.340590        0.919915       -0.844553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84363595     iterations=    22 aa     0.387335        -1.30581         1.82301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95342323     iterations=    15 aa     0.828407       -0.109398        -1.39051    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95342323     iterations=    14 aa    -0.424881        -2.47555        0.723976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57329434     iterations=     9 aa    -0.160849        -1.11352       -0.998718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43079900     iterations=     9 aa      2.57177         1.64159        0.252869    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16453136     iterations=    15 aa      1.54379        0.840448        -3.25418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57329434     iterations=    10 aa     -2.46462       -0.361970         1.42847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84363595     iterations=    16 aa     0.672303        -1.29671         2.13277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51344772     iterations=     9 aa     0.308654E-01   -0.115824         1.90160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27376471     iterations=    11 aa     0.116878        0.349073        -1.04508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43079900     iterations=    17 aa     -2.97177        -1.28523       -0.244192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43079900     iterations=     9 aa    -0.167824        0.759364E-01    0.251464    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16453136     iterations=    19 aa    -0.829731        0.477651        0.435271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77092565     iterations=    15 aa     -1.05520        0.797029        -2.42012    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73201960     iterations=    12 aa     0.559823       -0.824720       -0.337599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59570833     iterations=    13 aa     -1.35304        -1.08025         1.33542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53998201     iterations=     7 aa    -0.339851       -0.671098E-01    -1.80500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57646609     iterations=    12 aa     -1.23572        -1.39238        -1.21811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73201960     iterations=    10 aa    -0.102356        -1.11390        -1.58382    
guidesymopt> BEST orientation guidesym value     -21.16453136     for aa    -0.3405895201        0.9199148703       -0.8445525345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7219656     RMS=    0.7747135011E-02
guidesymcheck> mean and sd:         0.4270362390        0.3509300305 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4073395820        0.3232629963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4437256518        1.7193606431       -3.6338282804
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58213 E=    -120.974664397160     steps=   66 RMS= 0.71851E-02 Markov E=    -120.721965559998     t=     3510.4
guidesymopt> initial guidesym value for identity orientation=    -20.37230149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74132630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36801438     iterations=    12 aa      1.17110        0.982634        0.861844E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57716009     iterations=    11 aa      2.72090         1.01595       -0.308471    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91677332     iterations=    10 aa     0.809869       -0.738567E-01    -1.30216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81391940     iterations=    17 aa    -0.948377       -0.645454       -0.407006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31784457     iterations=    15 aa    -0.982530         2.46487       -0.935500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47829605     iterations=    11 aa    -0.379060         1.37780        0.304814    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12322337     iterations=    12 aa    -0.370920        0.887393       -0.744936    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12322337     iterations=     9 aa     -1.38771        -2.24634        -1.30537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58451578     iterations=     9 aa      1.91972         1.55762        -1.42213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31784457     iterations=     9 aa     -2.04027        -1.43234        0.628414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47415820     iterations=    18 aa     -1.58741       -0.213956        0.702020    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12322337     iterations=    12 aa     0.483758E-01     1.04964        -1.55199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33716690     iterations=     9 aa    -0.878836       -0.648195        -1.62082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81391940     iterations=    15 aa      2.21337       -0.660835        -1.32771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80526867     iterations=    30 aa    -0.504818         2.10868       -0.596526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80526867     iterations=    23 aa      3.30541        0.505612        -1.57766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49909145     iterations=    20 aa    -0.944056        0.872409         2.09775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81391940     iterations=    10 aa      2.19371       -0.173984        -1.10750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57716009     iterations=     7 aa      2.10345        -2.45221       -0.456408    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12322337     iterations=    13 aa    -0.761764        0.551804        0.268242    
guidesymopt> BEST orientation guidesym value     -21.12322337     for aa     -1.387710992        -2.246339057        -1.305369334     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9746644     RMS=    0.7185135732E-02
guidesymcheck> mean and sd:         0.4060538950        0.3139938410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4727513139        1.4727513139       -3.6742957716
guidesymcheck> mean and sd:         0.4343155232        0.3482290876 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58214 E=    -120.949567994591     steps=   62 RMS= 0.46486E-02 Markov E=    -120.974664397160     t=     3510.5
guidesymopt> initial guidesym value for identity orientation=    -20.35767216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70562702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16109218     iterations=     9 aa     -1.07250       -0.242176         1.81646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16109218     iterations=    11 aa      2.05575       -0.873993        0.407968    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16109218     iterations=    10 aa      2.21114       -0.513161        0.594078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79611340     iterations=     8 aa     -1.65077         1.36075        0.187233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54520471     iterations=     8 aa     0.396350        -1.10851        -1.31352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79456434     iterations=    19 aa     0.685967        -1.29630         2.13779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32027512     iterations=     8 aa     -2.35708       -0.460433        0.262282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44907690     iterations=    14 aa     -1.02856        0.993312         1.34398    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16109218     iterations=    19 aa      1.84914        -1.21275        0.211803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33673390     iterations=    11 aa     0.975154        0.974129         1.14181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40258979     iterations=     9 aa    -0.123351        0.136001       -0.923849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57665724     iterations=    18 aa     0.461869       -0.971965        0.472594E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79456434     iterations=    14 aa    -0.365898        -1.12839        0.780546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33673390     iterations=     7 aa     0.529380        -1.63357        -2.23906    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54520471     iterations=     9 aa      1.09201        0.683327         1.86015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79611340     iterations=     8 aa      1.16911        0.182554         1.80951    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16109218     iterations=     8 aa     -1.26547        -2.28184        -1.27679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79456434     iterations=    23 aa      2.19759       -0.537965        -1.27841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39408707     iterations=    10 aa     -1.06206        -1.21958        0.325126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47128844     iterations=    12 aa     -1.03325         1.26630       -0.875277    
guidesymopt> BEST orientation guidesym value     -21.16109218     for aa      1.849144353        -1.212748819        0.2118028983     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9495680     RMS=    0.4648588480E-02
guidesymcheck> mean and sd:         0.3994765965        0.3151919078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4334123608        1.4334123608       -3.6587770406
guidesymcheck> mean and sd:         0.4267863337        0.3495291198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58215 E=    -119.461627209405     steps=   80 RMS= 0.79569E-02 Markov E=    -120.949567994591     t=     3510.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58216 E=    -120.627190923895     steps=   60 RMS= 0.79382E-02 Markov E=    -120.949567994591     t=     3510.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58217 E=    -119.037443218205     steps=   86 RMS= 0.74811E-02 Markov E=    -120.949567994591     t=     3510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58218 E=    -120.657828730260     steps=   61 RMS= 0.71402E-02 Markov E=    -120.949567994591     t=     3510.7
guidesymopt> initial guidesym value for identity orientation=    -20.23583692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64248005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33198784     iterations=    18 aa     -2.06787       -0.710489        -1.21614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35727298     iterations=     5 aa      1.51721        0.614893        0.735789    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14190927     iterations=    13 aa     -2.16542        -1.90204        -1.47644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44421683     iterations=    13 aa     0.340163        -1.05270       -0.239332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51692692     iterations=    12 aa    -0.699529       -0.782616         2.06172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83875504     iterations=    21 aa    -0.423993        -2.27853        0.668425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35738290     iterations=     8 aa     -1.38012        -2.20299         1.54348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64761086     iterations=    13 aa     0.885766       -0.523549        0.605808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64761086     iterations=     9 aa     0.594934         2.27205        -1.06614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43584566     iterations=    12 aa     0.238394       -0.250469         2.36177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30630007     iterations=     8 aa      1.47182         1.55950        0.761690    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14190927     iterations=     8 aa      2.31124        0.918442         1.15463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63668525     iterations=     9 aa     -1.32168        0.365698        -1.90076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35401652     iterations=    14 aa    -0.797068        -1.00665         1.06973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38284743     iterations=    14 aa     -1.37311        0.879098         1.45158    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52711202     iterations=    11 aa     0.539738       -0.662123       -0.314591    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14190927     iterations=    10 aa      1.91797        -1.08211        0.259324    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14190927     iterations=    17 aa     -1.04392       -0.221723E-01     1.40449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64761086     iterations=    12 aa      1.20375        0.638602         2.40298    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14190927     iterations=    12 aa    -0.950221        0.262244        0.875166    
guidesymopt> BEST orientation guidesym value     -21.14190927     for aa     -2.165420820        -1.902037051        -1.476443170     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6578287     RMS=    0.7140230539E-02
guidesymcheck> mean and sd:         0.4094547833        0.3284014207 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4107887454        1.4107887454       -3.4722223817
guidesymcheck> mean and sd:         0.4079815075        0.3330048983 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4604858453        1.7524738135       -3.6865962253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58219 E=    -120.655566772832     steps=   58 RMS= 0.72574E-02 Markov E=    -120.657828730260     t=     3510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58220 E=    -119.019449084200     steps=   66 RMS= 0.62317E-02 Markov E=    -120.655566772832     t=     3510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58221 E=    -119.905697551948     steps=  131 RMS= 0.60903E-02 Markov E=    -120.655566772832     t=     3510.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58222 E=    -120.518945195299     steps=  106 RMS= 0.71667E-02 Markov E=    -120.655566772832     t=     3511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58223 E=    -120.176317934539     steps=   79 RMS= 0.60399E-02 Markov E=    -120.655566772832     t=     3511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58224 E=    -120.966558657989     steps=   68 RMS= 0.75894E-02 Markov E=    -120.655566772832     t=     3511.0
guidesymopt> initial guidesym value for identity orientation=    -20.30044162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73529706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58393575     iterations=    13 aa     -1.51318       -0.171671       -0.470485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52690664     iterations=    13 aa    -0.667440E-01    -2.86861        0.281110    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44821820     iterations=     8 aa    -0.144166       -0.153575E-01    -1.81910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58393575     iterations=     9 aa    -0.828044        -1.35352        0.978662    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82850337     iterations=     8 aa     -1.12523        -2.37324         1.15950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33145049     iterations=    10 aa    -0.381745        -1.47976        -1.40214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85842740     iterations=    15 aa     0.564190        0.749996        0.307191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44264814     iterations=    15 aa     -2.26185       -0.327255        -1.37871    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39386687     iterations=    13 aa      1.59747         1.15751       -0.631104    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23827184     iterations=    12 aa    -0.983195       -0.955779         2.68494    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23827184     iterations=     8 aa      2.28831         1.03877         1.17084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56279072     iterations=    11 aa      1.22726         1.54765        0.801970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42958143     iterations=    11 aa    -0.279599        -2.03681        -1.02018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39351144     iterations=    12 aa    -0.135829        -1.49581       -0.354484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41981688     iterations=     7 aa     -1.82895        0.728161       -0.714626    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49885279     iterations=     8 aa     0.872217        -1.61459        -1.57065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49752071     iterations=     7 aa      1.43480        0.972593         1.41309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82850337     iterations=     7 aa     -2.15224        0.753133       -0.230714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49885279     iterations=     8 aa      1.57857        0.963750E-01    0.147805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41981688     iterations=     5 aa      1.23134       -0.309335       -0.694456    
guidesymopt> BEST orientation guidesym value     -21.23827184     for aa      2.288312395         1.038771143         1.170838470     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9665587     RMS=    0.7589410926E-02
guidesymcheck> mean and sd:         0.3920527809        0.3141427505 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4099936283        0.3589507532 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7570520764        2.6424953734       -3.4718718880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58225 E=    -119.618564046662     steps=  101 RMS= 0.66744E-02 Markov E=    -120.966558657989     t=     3511.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58226 E=    -120.264795507397     steps=  123 RMS= 0.75311E-02 Markov E=    -120.966558657989     t=     3511.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58227 E=    -119.710700305802     steps=   81 RMS= 0.70202E-02 Markov E=    -120.966558657989     t=     3511.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58228 E=    -120.224440670479     steps=   76 RMS= 0.76564E-02 Markov E=    -120.966558657989     t=     3511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58229 E=    -120.551683282741     steps=   77 RMS= 0.61196E-02 Markov E=    -120.966558657989     t=     3511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58230 E=    -119.978813784347     steps=   86 RMS= 0.63326E-02 Markov E=    -120.966558657989     t=     3511.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58231 E=    -120.657597299059     steps=   78 RMS= 0.52712E-02 Markov E=    -120.966558657989     t=     3511.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58232 E=    -119.989478600132     steps=  100 RMS= 0.72272E-02 Markov E=    -120.966558657989     t=     3511.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58233 E=    -121.009585991492     steps=  118 RMS= 0.64076E-02 Markov E=    -120.966558657989     t=     3511.5
guidesymopt> initial guidesym value for identity orientation=    -20.02820868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48835215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36745030     iterations=    13 aa      1.53406       -0.270028        0.220197    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58868975     iterations=     9 aa     -2.31795       -0.247156       -0.716834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32100722     iterations=    11 aa    -0.391487        -1.97240         2.00366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98231894     iterations=     6 aa      1.21005         2.00850       -0.827213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84944637     iterations=     9 aa      2.20824        0.919226        -1.26284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52232938     iterations=    15 aa     0.864532       -0.559131        0.512198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48835215     iterations=    17 aa     0.353043       -0.868700        -1.13486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24918258     iterations=    16 aa     0.465863        -1.40945        0.242259    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58868975     iterations=    10 aa     0.542253        0.739895        0.290479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48835215     iterations=     8 aa     0.883098       -0.187266        0.683261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48835215     iterations=    12 aa    -0.989030         2.10619       -0.581574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48835215     iterations=    11 aa     -1.39671         1.80591       -0.357455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17317708     iterations=     7 aa    -0.279147        0.120031        0.449047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00022102     iterations=     9 aa      1.11517        -1.54566         2.06178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89300097     iterations=     7 aa    -0.668094        0.919697         1.21762    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72474712     iterations=    22 aa      1.52102         1.48416        0.299014E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48835215     iterations=    12 aa     -2.30890       -0.807959        0.914915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33190805     iterations=    10 aa     -1.94959         2.57041       -0.522167    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98092683     iterations=    19 aa     -1.08037       -0.312171         1.86176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72474712     iterations=    11 aa     -2.06371         1.90907         1.56166    
guidesymopt> BEST orientation guidesym value     -20.98092683     for aa     -1.080371880       -0.3121714596         1.861760274     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0095860     RMS=    0.6407560575E-02
guidesymcheck> mean and sd:         0.4283759200        0.3789563090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.6367702554        1.6367702554       -3.6630628001
      27        1.7092039432        1.7092039432       -3.5221680462
guidesymcheck> suggest replacing atom       27 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58234 E=     -119.6228018958 steps=   94 RMS= 0.69105E-02                               t=     3511.6
guidesymcheck> suggest replacing atom        8 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58235 E=     -121.0097398547 steps=   73 RMS= 0.41935E-02                               t=     3511.7
guidesymcheck> mean and sd:         0.4332707788        0.3671605976 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58236 E=    -119.692675681813     steps=   97 RMS= 0.50449E-02 Markov E=    -121.009585991492     t=     3511.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58237 E=    -119.600280989399     steps=   69 RMS= 0.56432E-02 Markov E=    -121.009585991492     t=     3511.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58238 E=    -121.008847035288     steps=   65 RMS= 0.67391E-02 Markov E=    -121.009585991492     t=     3511.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58239 E=    -120.221605984525     steps=   81 RMS= 0.57314E-02 Markov E=    -121.008847035288     t=     3511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58240 E=    -120.595202894031     steps=  146 RMS= 0.78267E-02 Markov E=    -121.008847035288     t=     3511.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58241 E=    -120.568671710626     steps=   81 RMS= 0.71776E-02 Markov E=    -121.008847035288     t=     3512.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58242 E=    -120.233020056498     steps=   93 RMS= 0.77627E-02 Markov E=    -121.008847035288     t=     3512.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58243 E=    -121.009731531740     steps=  120 RMS= 0.56517E-02 Markov E=    -121.008847035288     t=     3512.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58244 E=    -120.511101242579     steps=   57 RMS= 0.58156E-02 Markov E=    -121.009731531740     t=     3512.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58245 E=    -120.984948482868     steps=   62 RMS= 0.72093E-02 Markov E=    -121.009731531740     t=     3512.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58246 E=    -121.008701889015     steps=   81 RMS= 0.71519E-02 Markov E=    -121.009731531740     t=     3512.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58247 E=    -119.502284435875     steps=  111 RMS= 0.79944E-02 Markov E=    -121.008701889015     t=     3512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58248 E=    -119.113594460940     steps=   66 RMS= 0.74162E-02 Markov E=    -121.008701889015     t=     3512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58249 E=    -120.404427093003     steps=  109 RMS= 0.64397E-02 Markov E=    -121.008701889015     t=     3512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58250 E=    -120.214154968668     steps=   68 RMS= 0.76499E-02 Markov E=    -121.008701889015     t=     3512.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58251 E=    -120.714064453424     steps=   72 RMS= 0.75033E-02 Markov E=    -121.008701889015     t=     3512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58252 E=    -120.728979328537     steps=   61 RMS= 0.73370E-02 Markov E=    -121.008701889015     t=     3512.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58253 E=    -120.501994552178     steps=   86 RMS= 0.76552E-02 Markov E=    -121.008701889015     t=     3512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58254 E=    -121.008504674446     steps=   62 RMS= 0.67101E-02 Markov E=    -121.008701889015     t=     3512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58255 E=    -120.698971488990     steps=   60 RMS= 0.67363E-02 Markov E=    -121.008504674446     t=     3512.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58256 E=    -120.678633170558     steps=   62 RMS= 0.58396E-02 Markov E=    -121.008504674446     t=     3512.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58257 E=    -120.860167443952     steps=   85 RMS= 0.71396E-02 Markov E=    -121.008504674446     t=     3512.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58258 E=    -119.527090368497     steps=   97 RMS= 0.75555E-02 Markov E=    -121.008504674446     t=     3512.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58259 E=    -120.356218300917     steps=   82 RMS= 0.38628E-02 Markov E=    -121.008504674446     t=     3512.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58260 E=    -120.014378093017     steps=  138 RMS= 0.69874E-02 Markov E=    -121.008504674446     t=     3512.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58261 E=    -120.439039142450     steps=   91 RMS= 0.71160E-02 Markov E=    -121.008504674446     t=     3512.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58262 E=    -120.852546012759     steps=  112 RMS= 0.75315E-02 Markov E=    -121.008504674446     t=     3513.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58263 E=    -120.101329576310     steps=   82 RMS= 0.72396E-02 Markov E=    -121.008504674446     t=     3513.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58264 E=    -120.943828267427     steps=  100 RMS= 0.63820E-02 Markov E=    -121.008504674446     t=     3513.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.06735989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51945137    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00574913     iterations=    16 aa     0.332261         1.11864        -2.02739    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00574913     iterations=     8 aa      2.25678         1.17109         1.23556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31750252     iterations=    15 aa     -1.50016       -0.919632        -1.70965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91547034     iterations=    14 aa     -2.52545        0.504355         1.53128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23019216     iterations=     9 aa      2.55010        0.163094       -0.926795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95993987     iterations=     8 aa     0.554303        -1.78765        0.423492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78869035     iterations=    13 aa     0.961223E-01    -1.14958         1.63101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53676704     iterations=    12 aa     -1.06334        -1.04219        -2.64667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31750252     iterations=    13 aa    -0.119998        -1.48259       -0.252030    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53676704     iterations=     6 aa    -0.419690        -1.15164        -1.90914    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.00574913     iterations=    18 aa     0.992946E-01     1.08735        -1.67771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60316366     iterations=    15 aa    -0.278336        -2.31590        0.699368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29773623     iterations=    12 aa      1.94033       -0.265539       -0.573786    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00574913     iterations=    13 aa    -0.547857        0.790263       -0.407237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53676704     iterations=    13 aa    -0.529836        -1.14706        -2.05189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11590136     iterations=    12 aa     -1.55542        0.318423       -0.956844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27109513     iterations=     6 aa    -0.717357         2.95274        0.273002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83444958     iterations=     9 aa      1.75289       -0.123906        0.836133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07442506     iterations=     9 aa      1.35278        0.990603       -0.313100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36622476     iterations=     9 aa     -2.27227         1.05217        -1.71850    
guidesymopt> BEST orientation guidesym value     -21.00574913     for aa     0.9929455133E-01     1.087345540        -1.677713150     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9438283     RMS=    0.6382033721E-02
guidesymcheck> mean and sd:         0.4183732577        0.3657952535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5481812246        1.5481812246       -3.7931669940
guidesymcheck> mean and sd:         0.4277564284        0.3599489310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58265 E=    -119.014095874254     steps=  112 RMS= 0.64579E-02 Markov E=    -120.943828267427     t=     3513.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58266 E=    -120.075909874218     steps=   98 RMS= 0.60743E-02 Markov E=    -120.943828267427     t=     3513.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58267 E=    -121.009004883264     steps=   87 RMS= 0.68966E-02 Markov E=    -120.943828267427     t=     3513.3
guidesymopt> initial guidesym value for identity orientation=    -20.03116920    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49734488    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30859756     iterations=    16 aa      2.55221        -1.74640       -0.290382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10374676     iterations=    16 aa     -1.76658       -0.512181        0.181247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30859756     iterations=    18 aa     -1.89092         2.46078        0.294171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87796610     iterations=    16 aa      1.50596         1.59529       -0.838206    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99837872     iterations=    10 aa      2.06456       -0.794467        0.418108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77738302     iterations=    11 aa     0.759699         2.03500        0.541119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27819039     iterations=    20 aa      2.16407        0.499045        -2.03587    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99837872     iterations=    14 aa      1.33197        -1.73595       -0.201566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49734488     iterations=    11 aa     0.131778       -0.993108        -1.60238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52343652     iterations=    12 aa     0.343433E-01     2.25404       -0.832883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77738302     iterations=    16 aa    -0.720439       -0.720239        0.623615E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49734488     iterations=    10 aa     -2.00517        -1.70723         1.20011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49734488     iterations=    10 aa     0.902065       -0.141657        0.779547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30859756     iterations=    13 aa    -0.764529E-01     3.00252        0.208506    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99837872     iterations=    12 aa      2.32490        0.148484        0.872699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59197108     iterations=    13 aa      1.13162        -2.33566         1.19183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30859756     iterations=    12 aa      1.01830         2.78632        0.120041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95612156     iterations=    12 aa     0.164450         2.92481        0.797076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10374676     iterations=     5 aa     0.338530        -2.45658         1.89680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59197108     iterations=    16 aa     -2.37677        0.326239E-02   -0.815500    
guidesymopt> BEST orientation guidesym value     -20.99837872     for aa      1.331974948        -1.735950026       -0.2015656246     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0090049     RMS=    0.6896609882E-02
guidesymcheck> mean and sd:         0.4291845128        0.3585012454 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4381904389        0.3904900494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7424711181        2.0040107220       -3.6649412881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58268 E=    -119.328441309613     steps=   68 RMS= 0.76875E-02 Markov E=    -121.009004883264     t=     3513.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58269 E=    -121.008518327327     steps=   64 RMS= 0.78875E-02 Markov E=    -121.009004883264     t=     3513.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58270 E=    -120.232547747819     steps=   98 RMS= 0.73991E-02 Markov E=    -121.008518327327     t=     3513.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58271 E=    -118.627634424081     steps=  180 RMS= 0.75330E-02 Markov E=    -121.008518327327     t=     3513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58272 E=    -120.439474440122     steps=   69 RMS= 0.66735E-02 Markov E=    -121.008518327327     t=     3513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58273 E=    -120.888198335034     steps=  129 RMS= 0.67205E-02 Markov E=    -121.008518327327     t=     3513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58274 E=    -119.037976983952     steps=  153 RMS= 0.68758E-02 Markov E=    -121.008518327327     t=     3513.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58275 E=    -120.267150936130     steps=   68 RMS= 0.77908E-02 Markov E=    -121.008518327327     t=     3513.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58276 E=    -119.510193721820     steps=   97 RMS= 0.70954E-02 Markov E=    -121.008518327327     t=     3513.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58277 E=    -120.001969437307     steps=   86 RMS= 0.79885E-02 Markov E=    -121.008518327327     t=     3513.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58278 E=    -119.261506473189     steps=  124 RMS= 0.76578E-02 Markov E=    -121.008518327327     t=     3514.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58279 E=    -118.712349653736     steps=   79 RMS= 0.57630E-02 Markov E=    -121.008518327327     t=     3514.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58280 E=    -119.817364044202     steps=  159 RMS= 0.66580E-02 Markov E=    -121.008518327327     t=     3514.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58281 E=    -120.699247815480     steps=   72 RMS= 0.59843E-02 Markov E=    -121.008518327327     t=     3514.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58282 E=    -120.584964672199     steps=  117 RMS= 0.65323E-02 Markov E=    -121.008518327327     t=     3514.2
guidesymopt> initial guidesym value for identity orientation=    -20.20268918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65229348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66715323     iterations=     8 aa      1.26832        -1.21596        -2.65180    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70286737     iterations=    11 aa    -0.760672       -0.617842       -0.647611E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35315030     iterations=    11 aa    -0.751255         1.57272        0.224649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55063323     iterations=     5 aa     -2.07516        -1.04985         1.13773    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35315030     iterations=    10 aa      1.55906         1.35209        -1.59219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48876090     iterations=    16 aa     0.714465E-01     1.62592        0.372882E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57648198     iterations=     9 aa     0.346215        -1.62159         2.76147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55063323     iterations=    16 aa     0.872607         1.23144         2.58245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33995413     iterations=     7 aa    -0.312052        0.289553         2.94004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43708533     iterations=    10 aa    -0.937112        -1.51801         1.58511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33491108     iterations=    11 aa     -1.14199        -2.29014         1.14063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66715323     iterations=     9 aa      1.25730        -2.03690         1.52508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50700695     iterations=     8 aa      2.18120       -0.489283         1.86037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64773337     iterations=    17 aa    -0.881050        0.989374         2.69501    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.10593574     iterations=     7 aa     -1.09496       -0.307854         1.96317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35315030     iterations=    17 aa      1.80858         1.17523        -1.75108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70286737     iterations=    15 aa    -0.535848         2.37592         1.14253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66715323     iterations=     7 aa     0.578462E-01     1.25803         1.21706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33995413     iterations=    28 aa    -0.832765        -2.74699        0.148705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64773337     iterations=    10 aa     0.862511        0.362408       -0.755523    
guidesymopt> BEST orientation guidesym value     -21.10593574     for aa     -1.094964771       -0.3078544874         1.963170682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5849647     RMS=    0.6532269703E-02
guidesymcheck> mean and sd:         0.4709612273        0.4194337800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.0485035898        2.0485035898       -3.6149061562
guidesymcheck> mean and sd:         0.4232416861        0.3385938722 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58283 E=    -120.584187970896     steps=   90 RMS= 0.71264E-02 Markov E=    -120.584964672199     t=     3514.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58284 E=    -119.534059362630     steps=   94 RMS= 0.71283E-02 Markov E=    -120.584187970896     t=     3514.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58285 E=    -119.907882218274     steps=  141 RMS= 0.70747E-02 Markov E=    -120.584187970896     t=     3514.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58286 E=    -119.420402166803     steps=  103 RMS= 0.70975E-02 Markov E=    -120.584187970896     t=     3514.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58287 E=    -120.588904603666     steps=   99 RMS= 0.64797E-02 Markov E=    -120.584187970896     t=     3514.6
guidesymopt> initial guidesym value for identity orientation=    -20.28247555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56811119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54117906     iterations=     9 aa      1.59193         2.04964        -1.14932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31515304     iterations=    12 aa     -1.74438       -0.326415        0.328151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32461513     iterations=    11 aa     -1.42322        -2.37978        0.699787E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12578112     iterations=     6 aa     -1.74198        0.566464         1.34493    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56811119     iterations=    13 aa    -0.134463        -1.14623        -1.57877    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16498454     iterations=    14 aa      1.30781        0.876973        -3.07574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22066086     iterations=    10 aa    -0.417489       -0.436392        0.976153    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16498454     iterations=    11 aa    -0.103809        0.995704        -1.22194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79719741     iterations=    18 aa    -0.512888E-01    0.813125         1.87754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56811119     iterations=    10 aa     -1.39152         1.59836       -0.500815E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72128379     iterations=    12 aa     -1.07751        0.769009        -2.47967    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73648845     iterations=    15 aa      1.24940        0.152410        -1.24274    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16498454     iterations=    10 aa      2.39219        0.551007         1.06117    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16498454     iterations=    10 aa    -0.918097        0.308007        0.888075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41493573     iterations=    15 aa     0.936758        0.296448         1.80619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27300553     iterations=     9 aa     -1.05181       -0.118993       -0.650459E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38654876     iterations=     8 aa    -0.900989E-01    0.905383E-01    -2.99140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38654876     iterations=     8 aa    -0.401248E-01   -0.774631E-01    0.766926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41442406     iterations=     9 aa     0.625885         1.93890       -0.779845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54117906     iterations=    21 aa     0.498829         2.33460       -0.778570    
guidesymopt> BEST orientation guidesym value     -21.16498454     for aa    -0.1038086242        0.9957040518        -1.221944019     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5889046     RMS=    0.6479725162E-02
guidesymcheck> mean and sd:         0.4430314581        0.3706321527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6484927764        1.6484927764       -3.3552383162
guidesymcheck> mean and sd:         0.4162765975        0.3302888626 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58288 E=    -120.159400534646     steps=  130 RMS= 0.60671E-02 Markov E=    -120.588904603666     t=     3514.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58289 E=    -119.025058601175     steps=   99 RMS= 0.70632E-02 Markov E=    -120.588904603666     t=     3514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58290 E=    -120.590202997198     steps=   65 RMS= 0.56348E-02 Markov E=    -120.588904603666     t=     3514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58291 E=    -120.271089915948     steps=   86 RMS= 0.72921E-02 Markov E=    -120.590202997198     t=     3514.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58292 E=    -120.589065548624     steps=  101 RMS= 0.70157E-02 Markov E=    -120.590202997198     t=     3514.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58293 E=    -119.761680834374     steps=   99 RMS= 0.74240E-02 Markov E=    -120.589065548624     t=     3515.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58294 E=    -120.196431451211     steps=   62 RMS= 0.74505E-02 Markov E=    -120.589065548624     t=     3515.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58295 E=    -120.589601675057     steps=   65 RMS= 0.70258E-02 Markov E=    -120.589065548624     t=     3515.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58296 E=    -120.584877538628     steps=   61 RMS= 0.68071E-02 Markov E=    -120.589601675057     t=     3515.1
guidesymopt> initial guidesym value for identity orientation=    -20.21925549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79324581    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79324581     iterations=     9 aa    -0.814949       -0.564211       -0.158392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54083001     iterations=    13 aa     -1.02860        -1.46917       -0.843472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28737311     iterations=     9 aa    -0.991131       -0.355838        0.300596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46147586     iterations=    11 aa     0.648475        -1.06371       -0.244894    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79324581     iterations=    12 aa     0.338367E-01    -1.12832         1.64934    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48507634     iterations=    13 aa     -2.15002       -0.329315        -1.61703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32348150     iterations=    12 aa     -1.98351         2.31380        0.318201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51734782     iterations=    20 aa      1.18377        0.164954         1.73045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38317162     iterations=     9 aa     0.838370         1.31934         2.69334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48507634     iterations=    19 aa    -0.102598E-01    -1.81052        0.276718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34978319     iterations=     8 aa     0.494287        0.767894E-01    -1.97963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56035894     iterations=     8 aa     0.338918E-02    0.413815        -1.89034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48507634     iterations=    10 aa     -1.97643       -0.637506        -1.43383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65936461     iterations=    13 aa    -0.113174        -1.66258         1.63207    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38317162     iterations=    12 aa     -1.89373        0.890720        0.133962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78215188     iterations=    18 aa     0.155366        0.763433         1.46639    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51734782     iterations=    11 aa     0.545212       -0.883187       -0.350094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54083001     iterations=    15 aa      1.56147        0.692950        -1.78021    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48507634     iterations=     7 aa     -1.89020       -0.763041        -1.34716    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79324581     iterations=    25 aa     -1.07399        0.721566        -2.29846    
guidesymopt> BEST orientation guidesym value     -20.79324581     for aa     -1.073988363        0.7215659767        -2.298464128     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5848775     RMS=    0.6807094928E-02
guidesymcheck> mean and sd:         0.5265658510        0.4286043698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4812880020        0.3651122119 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58297 E=    -118.575733090866     steps=   73 RMS= 0.74156E-02 Markov E=    -120.584877538628     t=     3515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58298 E=    -120.140000730783     steps=   77 RMS= 0.65031E-02 Markov E=    -120.584877538628     t=     3515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58299 E=    -120.583085315646     steps=   99 RMS= 0.66614E-02 Markov E=    -120.584877538628     t=     3515.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58300 E=    -120.913234410894     steps=   86 RMS= 0.62936E-02 Markov E=    -120.583085315646     t=     3515.3
guidesymopt> initial guidesym value for identity orientation=    -20.08639412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63423392    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01841323     iterations=     9 aa    -0.600547        0.718209       -0.165145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61815192     iterations=     6 aa    -0.429243        -2.39052        0.535868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68724830     iterations=    15 aa     0.356238         2.43559       -0.989513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28367754     iterations=    12 aa     -1.26413        0.882096       -0.708827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57113439     iterations=    13 aa     -2.05520        0.901954        0.624419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51865401     iterations=    12 aa      1.02299         1.06868        -1.11532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51865401     iterations=    10 aa      1.32835        -1.39677         1.19930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09616744     iterations=    13 aa     0.150955         1.86084        -1.71073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51865401     iterations=    19 aa     -1.23994        -1.37744       -0.923721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73744676     iterations=    19 aa     -1.87723        -1.78269         1.49362    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54603854     iterations=    10 aa    -0.827678        -1.02367        -1.95423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84561503     iterations=     9 aa    -0.719737       -0.694567        0.147635    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01841323     iterations=    14 aa    -0.594774        -2.38040        -1.06221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68724830     iterations=     8 aa     -2.26019        0.453544        0.569634    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01841323     iterations=    12 aa      2.32139       -0.144393        0.776986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54603854     iterations=     8 aa      1.13506       -0.393043         1.44323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25468659     iterations=     6 aa     -1.32895         2.07136        0.148472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51865401     iterations=    14 aa     0.410589E-01    -1.75921        0.162360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68724830     iterations=    17 aa    -0.330939        -1.06263        -2.08981    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01841323     iterations=    23 aa    -0.792413        0.508980        0.396644    
guidesymopt> BEST orientation guidesym value     -21.01841323     for aa    -0.6005469446        0.7182087245       -0.1651452857     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9132344     RMS=    0.6293602559E-02
guidesymcheck> mean and sd:         0.4335867697        0.3577515845 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7442616859        1.7442616859       -3.2988639878
guidesymcheck> mean and sd:         0.4114519514        0.3086495951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5176752041        1.7994082659       -3.7205785161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58301 E=    -120.783090747243     steps=   78 RMS= 0.74036E-02 Markov E=    -120.913234410894     t=     3515.4
guidesymopt> initial guidesym value for identity orientation=    -20.38470838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81221642    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07464997     iterations=    12 aa     0.686569         1.06490        -2.50054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38186866     iterations=     8 aa     0.378792E-01     2.72127       -0.304299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66081684     iterations=    10 aa    -0.133736       -0.546101E-01    0.839176E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78818289     iterations=    10 aa     -1.78504         2.03490         1.52227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86391438     iterations=     9 aa     -1.89447        -1.62391       -0.359518E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81834079     iterations=     7 aa     0.495798E-01     1.33966        0.150434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56066319     iterations=    10 aa      1.25532        0.605053        0.384496E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99607176     iterations=    16 aa     0.373917        -1.02097       -0.913340    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46925944     iterations=    11 aa      1.38063        0.448586         1.17837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43729429     iterations=    11 aa     -1.76093         2.44399        0.407129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64535728     iterations=     9 aa     0.950130        0.931451        0.168841    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07464997     iterations=     8 aa    -0.847913        0.402168        0.591361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81834079     iterations=    12 aa     0.765956         1.14958       -0.777684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59939842     iterations=     8 aa     -1.46300       -0.690369        -2.67221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59939842     iterations=     9 aa     0.558453       -0.936768        0.192617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78818289     iterations=    10 aa      1.50571         1.48748        0.267794E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28594045     iterations=     8 aa      2.14717        0.320185        0.172408    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86391438     iterations=    10 aa     -2.56344        0.960348       -0.821763    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.07464997     iterations=    12 aa     -1.06026       -0.371824         2.01120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64232218     iterations=    10 aa     0.797807E-01     2.10102        0.597582    
guidesymopt> BEST orientation guidesym value     -21.07464997     for aa    -0.8479132182        0.4021676108        0.5913610243     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7830907     RMS=    0.7403561638E-02
guidesymcheck> mean and sd:         0.4397933008        0.3235724348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4700563502        1.4700563502       -3.2372675033
guidesymcheck> mean and sd:         0.4358797016        0.3101917178 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.3721550052        2.8422113555       -3.2372675033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58302 E=    -119.280641652364     steps=  154 RMS= 0.70931E-02 Markov E=    -120.783090747243     t=     3515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58303 E=    -119.755227768211     steps=   73 RMS= 0.60090E-02 Markov E=    -120.783090747243     t=     3515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58304 E=    -119.629620998319     steps=   84 RMS= 0.54498E-02 Markov E=    -120.783090747243     t=     3515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58305 E=    -120.498145882389     steps=  118 RMS= 0.53228E-02 Markov E=    -120.783090747243     t=     3515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58306 E=    -120.709536541226     steps=   98 RMS= 0.57357E-02 Markov E=    -120.783090747243     t=     3515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58307 E=    -120.604346127241     steps=   77 RMS= 0.73458E-02 Markov E=    -120.783090747243     t=     3515.8
guidesymopt> initial guidesym value for identity orientation=    -20.41926404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77250223    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53302713     iterations=     5 aa    -0.738211E-01    -1.43609        -2.47308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53302713     iterations=     8 aa    -0.475522         2.37915        -1.27647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57639710     iterations=     7 aa      2.99747       -0.293551       -0.655337E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85026791     iterations=     8 aa      1.27567         1.33592        0.688398    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77250223     iterations=     8 aa      2.01528        0.369661       -0.932132    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04762886     iterations=     8 aa     -1.55096        -2.19527        -1.24931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77250223     iterations=    26 aa     -1.38561         1.90870         1.57886    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10776675     iterations=     9 aa     0.247303        0.576793        0.760665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57639710     iterations=     8 aa    -0.450652E-01   -0.159773         2.13369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92247737     iterations=    10 aa     0.169544        -1.11841        -1.26738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04762886     iterations=     7 aa     -1.04280       -0.346415         2.10556    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85026791     iterations=     6 aa    -0.143550        -1.64137         1.89001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92247737     iterations=    10 aa      1.06367       -0.232666        0.906705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89331734     iterations=    10 aa     0.218229         1.32318       -0.736892E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45651237     iterations=     9 aa    -0.116533       -0.175056        -1.76338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32550809     iterations=    12 aa    -0.824117       -0.690664         1.26904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59779422     iterations=    11 aa    -0.143722         2.09947        -1.47988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04762886     iterations=    11 aa     0.635988        -2.21374       -0.493412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77250223     iterations=    17 aa      2.06406        0.223284        -1.02205    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10776675     iterations=     9 aa     -2.58999         1.00659       -0.798873    
guidesymopt> BEST orientation guidesym value     -21.10776675     for aa     -2.589994774         1.006586608       -0.7988734716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6043461     RMS=    0.7345839541E-02
guidesymcheck> mean and sd:         0.4911239124        0.4173078689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644078160        0.3660745562 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58308 E=    -119.858700748077     steps=   72 RMS= 0.74495E-02 Markov E=    -120.604346127241     t=     3515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58309 E=    -119.067372517545     steps=  110 RMS= 0.66989E-02 Markov E=    -120.604346127241     t=     3515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58310 E=    -120.259912806304     steps=   99 RMS= 0.76284E-02 Markov E=    -120.604346127241     t=     3516.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58311 E=    -119.881970462934     steps=   71 RMS= 0.75439E-02 Markov E=    -120.604346127241     t=     3516.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58312 E=    -119.608263640182     steps=   86 RMS= 0.78464E-02 Markov E=    -120.604346127241     t=     3516.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58313 E=    -120.441722120665     steps=   78 RMS= 0.75566E-02 Markov E=    -120.604346127241     t=     3516.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58314 E=    -120.310485988138     steps=   85 RMS= 0.65743E-02 Markov E=    -120.604346127241     t=     3516.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58315 E=    -120.695105141491     steps=  119 RMS= 0.59987E-02 Markov E=    -120.604346127241     t=     3516.2
guidesymopt> initial guidesym value for identity orientation=    -20.52896171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92345059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69782847     iterations=     8 aa    -0.119063        0.509193         1.41684    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12390289     iterations=    16 aa     0.147441        0.977047        -1.63694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95921620     iterations=     8 aa    -0.483176        -2.46302        0.776881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92345059     iterations=     6 aa     -1.14176         2.14618         1.44623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92345059     iterations=    17 aa     0.766855         1.91767        0.503317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94499045     iterations=    11 aa     -2.51903       -0.484185       -0.421586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78785652     iterations=     7 aa      2.07783       -0.804745         1.74841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44350864     iterations=     7 aa      1.95740        0.576512        0.670035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44350864     iterations=     8 aa    -0.555242         1.19687        -1.57050    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12390289     iterations=    11 aa    -0.524993        0.697092       -0.160776    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12390289     iterations=    16 aa     0.303989E-01    0.956638        -1.42062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55084593     iterations=    11 aa    -0.155227        -2.12106        -2.53364    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12390289     iterations=    15 aa      2.30162       -0.505017        0.640635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92345059     iterations=     9 aa    -0.773126       -0.801724        0.274612E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69893265     iterations=    11 aa     -1.78278         1.84397        -1.61292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64695996     iterations=    14 aa    -0.151326        0.625653E-01    -1.90322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46911000     iterations=    14 aa      1.36441         2.43856         1.00951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10639081     iterations=    15 aa     -1.78953         1.07382        0.213842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74989903     iterations=     7 aa    -0.663688        0.925571         1.94922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92345059     iterations=    12 aa      1.90850        0.786938       -0.497082    
guidesymopt> BEST orientation guidesym value     -21.12390289     for aa      2.301620325       -0.5050169415        0.6406345948     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6951051     RMS=    0.5998720712E-02
guidesymcheck> mean and sd:         0.4712999842        0.4154452622 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.7816642168        1.7816642168       -3.1493220020
       8        2.1049113999        2.1049113999       -3.4932804084
guidesymcheck> suggest replacing atom        8 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58316 E=     -120.0379137784 steps=   37 RMS= 0.66008E-02                               t=     3516.3
guidesymcheck> suggest replacing atom       23 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58317 E=     -119.6995922022 steps=   97 RMS= 0.71130E-02                               t=     3516.3
guidesymcheck> mean and sd:         0.4656657685        0.3748991624 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7811899205        1.8224124031       -3.7876182618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58318 E=    -119.571233857133     steps=  119 RMS= 0.67742E-02 Markov E=    -120.695105141491     t=     3516.4
guidesymopt> initial guidesym value for identity orientation=    -20.45511597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68912628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59111250     iterations=    11 aa     -2.58456        0.967236        -1.49494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87348188     iterations=    10 aa      2.34880       -0.882239E-01    0.781325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64632467     iterations=    14 aa    -0.936452         2.06332         1.47065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31567913     iterations=    11 aa    -0.776223       -0.732835         1.58158    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22438345     iterations=    13 aa     -2.41059         1.20532        -1.08741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51308376     iterations=     9 aa     -1.03908        -1.07378        0.544577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86257673     iterations=     9 aa     0.130180       -0.948958       -0.918164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68912628     iterations=    15 aa      2.67484         1.32527        0.213558    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51308376     iterations=    14 aa     0.216436E-01     1.96074         1.57578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86257673     iterations=    22 aa     -2.06510        0.959906        0.545372    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22438345     iterations=     8 aa     0.707299        0.397485       -0.546661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31567913     iterations=    11 aa    -0.975995E-01    -1.46391         2.85813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16577208     iterations=    10 aa     0.549890       -0.780720        0.883141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86257673     iterations=    12 aa    -0.413167         2.22746       -0.487758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59111250     iterations=    15 aa     -2.29459       -0.579653        -1.05176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44964035     iterations=    18 aa      1.83626        -1.34792        0.912639    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87348188     iterations=    13 aa      1.95300        -1.10031        0.289228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68912628     iterations=    15 aa      2.89600        0.601519        0.148942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51221403     iterations=     8 aa     0.874801        -1.77832        -1.35666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60643935     iterations=     9 aa     -1.10936         1.12897         1.49382    
guidesymopt> BEST orientation guidesym value     -21.22438345     for aa     0.7072986641        0.3974849317       -0.5466608627     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5712339     RMS=    0.6774215835E-02
guidesymcheck> mean and sd:         0.4614432373        0.3551701738 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4812818488        0.4026155665 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58319 E=    -119.177915890554     steps=   82 RMS= 0.76603E-02 Markov E=    -119.571233857133     t=     3516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58320 E=    -119.853848431389     steps=  127 RMS= 0.75503E-02 Markov E=    -119.571233857133     t=     3516.6
guidesymopt> initial guidesym value for identity orientation=    -20.52006489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66113170    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67461668     iterations=     9 aa    -0.254552        -1.73407        0.867031E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68995139     iterations=     9 aa     -1.52769         1.99987         1.36344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15178578     iterations=    13 aa    -0.218040        -1.93213         1.45871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46874497     iterations=    10 aa     -2.32776       -0.680304         1.80642    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08155703     iterations=    17 aa    -0.214754        0.862419       -0.894557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84835859     iterations=    19 aa     -2.33386        -1.55831         1.27943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67461668     iterations=    10 aa      2.50838       -0.141402         2.08300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68995139     iterations=    12 aa     -1.10075       -0.216562        -1.34656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68995139     iterations=    14 aa    -0.257833         2.22861        0.860717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66113170     iterations=    25 aa    -0.148812        0.466471E-03     1.00611    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08155703     iterations=    14 aa     0.232181        -2.35922       -0.632502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46874497     iterations=     9 aa     -1.20576        -1.07342        -2.02985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46874497     iterations=    24 aa     -1.52864         1.16738        0.735252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28097522     iterations=     9 aa      1.40971        0.338758        -2.62063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58443883     iterations=     8 aa     -1.44324         1.04072        -1.10268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52949519     iterations=    11 aa      2.15142        0.149764       -0.712110    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67461668     iterations=     8 aa     0.345384        -1.74613        0.504129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93200554     iterations=    10 aa     0.787595       -0.836591        -2.84139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54457005     iterations=    15 aa    -0.987092        0.849995       -0.866414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66113170     iterations=    11 aa     0.759676        -2.94288       -0.157390    
guidesymopt> BEST orientation guidesym value     -21.08155703     for aa     0.2321813656        -2.359219532       -0.6325015062     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8538484     RMS=    0.7550277598E-02
guidesymcheck> mean and sd:         0.4459276264        0.3591495097 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6675886421        1.6675886421       -3.7940218594
guidesymcheck> mean and sd:         0.4430737351        0.3569950975 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.5440983497        2.3236456672       -3.5072250892
      22        1.6255237486        3.0806617072       -2.5750490970
guidesymcheck> suggest replacing atom       22 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58321 E=     -119.3973507761 steps=   71 RMS= 0.67455E-02                               t=     3516.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58322 E=     -119.1035628465 steps=  113 RMS= 0.69232E-02                               t=     3516.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58323 E=    -119.527912101173     steps=   90 RMS= 0.74503E-02 Markov E=    -119.853848431389     t=     3516.7
guidesymopt> initial guidesym value for identity orientation=    -20.46650038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55228899    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98926679     iterations=    14 aa    -0.431950        -2.41874       -0.989228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38701339     iterations=    10 aa      1.91375        0.492599       -0.470616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30535214     iterations=    16 aa     -1.91622       -0.496297        -2.61836    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98926679     iterations=     9 aa    -0.335920        0.868226       -0.803147    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98926679     iterations=     8 aa      1.60894        -1.55523        0.117763E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48762286     iterations=    10 aa      1.46978        0.839913       -0.513554E-02
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98926679     iterations=    10 aa      1.00748        -2.02690       -0.366430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25751452     iterations=     8 aa     0.377321       -0.754241E-01    0.302208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43504158     iterations=     8 aa     -1.45406        0.871107         1.53408    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98926679     iterations=    12 aa      2.16204         1.63791         1.30133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37344693     iterations=    18 aa    -0.675464        -1.70786         1.35482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43005536     iterations=     8 aa    -0.238442E-01     2.05559        -2.21160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55228899     iterations=    20 aa     -2.85878         1.20866       -0.696120E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55228899     iterations=    12 aa     0.570475E-01   -0.468951E-01    -2.33644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30535214     iterations=     9 aa     0.370807        -1.23700       -0.863077E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98926679     iterations=    13 aa     -1.01201       -0.831380E-01     1.57353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80508586     iterations=    16 aa    -0.586093         3.19416        -1.35759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41189146     iterations=     8 aa     0.845831E-01   -0.267046         2.63898    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98926679     iterations=     9 aa      1.37728        -1.76918       -0.151665    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85288525     iterations=    12 aa     -2.25649       -0.672073       -0.645482    
guidesymopt> BEST orientation guidesym value     -20.98926679     for aa      2.162037441         1.637905990         1.301331327     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.5279121     RMS=    0.7450254511E-02
guidesymcheck> mean and sd:         0.4619565047        0.3125257795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4430801775        1.4430801775       -3.5035075122
guidesymcheck> mean and sd:         0.4693765114        0.3469921661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9422976208        2.5616287924       -3.7051511355
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58324 E=    -118.916638460064     steps=   90 RMS= 0.69652E-02 Markov E=    -119.527912101173     t=     3516.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58325 E=    -119.424577944249     steps=   75 RMS= 0.60014E-02 Markov E=    -119.527912101173     t=     3516.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58326 E=    -119.703883681088     steps=  149 RMS= 0.68528E-02 Markov E=    -119.527912101173     t=     3517.0
guidesymopt> initial guidesym value for identity orientation=    -20.37210793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07446807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07446807     iterations=     8 aa    -0.946045        0.175947         1.04124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60563779     iterations=    13 aa     0.420458       -0.703736       -0.223410    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07446807     iterations=    18 aa      1.07814        -1.97477       -0.353950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35545938     iterations=     7 aa      2.09654       -0.413166       -0.824695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29914171     iterations=    11 aa     -1.41972        0.945507       -0.938884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63210737     iterations=    13 aa      1.33347       -0.823030         2.81349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56087665     iterations=    14 aa     -1.03476         1.06895         1.35460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19080551     iterations=     9 aa      2.07478        0.776426        -1.70897    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72616584     iterations=    12 aa     0.957135       -0.543006        -2.18820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63210737     iterations=    12 aa    -0.588639         2.22203        0.966806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29914171     iterations=    15 aa      1.51131        0.190170        0.153367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29914171     iterations=    11 aa     -1.03961        -1.49970         1.39772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60563779     iterations=    13 aa      1.86187         2.04074        -1.17915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02687488     iterations=    12 aa     0.495822       -0.472231       -0.697651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50924571     iterations=    13 aa     0.318922         1.43011       -0.549291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59109779     iterations=    16 aa     0.388845       -0.891579       -0.674001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63210737     iterations=    21 aa    -0.623433       -0.802361       -0.113993    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.07446807     iterations=    12 aa      2.21176       -0.561279        0.536271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72616584     iterations=    11 aa      1.28246        -2.39636         1.24706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42019874     iterations=     8 aa     -1.48092        -2.71572       -0.189994E-01
guidesymopt> BEST orientation guidesym value     -21.07446807     for aa     0.6631581914        -2.191569804       -0.5710821335     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7038837     RMS=    0.6852765968E-02
guidesymcheck> mean and sd:         0.4068406526        0.2706984042 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412951662        0.3533056412 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.9513781991        2.5322069213       -3.5752487338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58327 E=    -119.236635678259     steps=  133 RMS= 0.77830E-02 Markov E=    -119.703883681088     t=     3517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58328 E=    -118.683893415106     steps=  110 RMS= 0.73294E-02 Markov E=    -119.703883681088     t=     3517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58329 E=    -118.395013381368     steps=   79 RMS= 0.76161E-02 Markov E=    -119.703883681088     t=     3517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58330 E=    -118.290458160699     steps=   64 RMS= 0.71624E-02 Markov E=    -119.703883681088     t=     3517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58331 E=    -119.530223270591     steps=   83 RMS= 0.54826E-02 Markov E=    -119.703883681088     t=     3517.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58332 E=    -120.491696342157     steps=  109 RMS= 0.72175E-02 Markov E=    -119.703883681088     t=     3517.3
guidesymopt> initial guidesym value for identity orientation=    -20.35406700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21066283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54727586     iterations=    15 aa    -0.142525         1.33509        0.219628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64415360     iterations=    20 aa     -2.26741        0.174485        0.968419    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93421118     iterations=    13 aa     -1.28279       -0.942088E-02    -1.67396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54727586     iterations=    13 aa      1.27889        0.849718        -1.58956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64415360     iterations=    12 aa    -0.593138        -1.12488        -2.02368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62755571     iterations=     8 aa     0.579499        0.653600       -0.135383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62755571     iterations=    21 aa    -0.747661        0.909625         2.45832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54727586     iterations=    13 aa      2.02215       -0.799676         1.61551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21066283     iterations=    12 aa     0.974798         1.00483        -2.78969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64415360     iterations=    18 aa     0.871973       -0.589881        0.592771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37310442     iterations=    14 aa      1.54394        -1.09637        -1.59382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93421118     iterations=    12 aa      1.63243         1.23796       -0.387707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36355716     iterations=    15 aa     0.248337         3.13795        0.471259E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54727586     iterations=    11 aa     0.165479         1.33110       -0.169396    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21066283     iterations=    16 aa      2.01098         1.93259         1.39918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62755571     iterations=    17 aa      1.05945       -0.281254        -2.17066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93421118     iterations=    13 aa    -0.846544       -0.740222       -0.426723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62755571     iterations=    14 aa     0.783137        0.436048       -0.765605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54727586     iterations=    12 aa    -0.894013         1.12587         1.16229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37310442     iterations=    11 aa    -0.213162         1.96889         1.77627    
guidesymopt> BEST orientation guidesym value     -21.21066283     for aa      2.010983234         1.932589447         1.399179807     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4916963     RMS=    0.7217485896E-02
guidesymcheck> mean and sd:         0.3915042720        0.2796654353 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4058634690        0.3235960746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6732297171        2.5087430660       -3.1460759402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58333 E=    -120.404278903401     steps=  128 RMS= 0.77564E-02 Markov E=    -120.491696342157     t=     3517.4
guidesymopt> initial guidesym value for identity orientation=    -20.29725822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94703720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38901492     iterations=    18 aa      1.48883        0.818617        -1.85496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14908729     iterations=     9 aa     -1.19497        0.669114        -1.84786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41018458     iterations=     8 aa      1.68270        -1.77276         1.51322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88414145     iterations=    12 aa     -2.06774         1.88625       -0.253115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62732936     iterations=    11 aa      2.35751       -0.645469        -1.10721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72743772     iterations=    17 aa     -2.38897       -0.322016       -0.778398    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94703720     iterations=     8 aa      2.11177       -0.803162        0.466754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42513760     iterations=     6 aa     -1.35663        0.324189         2.30062    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94703720     iterations=    17 aa     0.430450         1.06737        -2.12293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69174101     iterations=    10 aa      1.12764         1.74803        0.450660E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97224680     iterations=     9 aa     -2.92898        0.126403E-01   -0.913550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72743772     iterations=    13 aa     0.971221        0.543639E-01    -1.58673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16154503     iterations=    10 aa     0.554152        -1.51648        0.841764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38901492     iterations=     8 aa    -0.491090         1.32184        0.443010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38780615     iterations=    12 aa      2.96176         1.07528        0.116391    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94703720     iterations=    11 aa      1.65734        -1.47567        0.707358E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38374440     iterations=    15 aa     0.526358       -0.905769       -0.260142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02443703     iterations=    15 aa      1.13117         2.20984         1.09544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03283926     iterations=    13 aa    -0.418423        -1.59740         1.84183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42513760     iterations=     6 aa     0.385604        -2.05192        0.192521    
guidesymopt> BEST orientation guidesym value     -20.94703720     for aa      2.111772121       -0.8031623311        0.4667537565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4042789     RMS=    0.7756369735E-02
guidesymcheck> mean and sd:         0.4242485947        0.3324180070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547231547        0.4177131330 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.9506709944        2.8699681124       -3.6909874341
      50        2.1192038725        3.0789592742       -3.1818640473
guidesymcheck> suggest replacing atom       50 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58334 E=     -119.9025527562 steps=   95 RMS= 0.71264E-02                               t=     3517.5
guidesymcheck> suggest replacing atom        4 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58335 E=     -120.4099338540 steps=   30 RMS= 0.75098E-02                               t=     3517.5
guidesymcheck> new minimum improves the energy from     -120.4042789     to     -120.4099339    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58336 E=    -119.947122586970     steps=  101 RMS= 0.75962E-02 Markov E=    -120.409933854036     t=     3517.6
guidesymopt> initial guidesym value for identity orientation=    -20.33372159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95466490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74666344     iterations=    15 aa    -0.777015        -2.16282        0.336374    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74666344     iterations=    14 aa     -1.58297        -1.63759       -0.106679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32879020     iterations=     8 aa     0.502736       -0.438882E-01    -1.41705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41251978     iterations=    13 aa     0.106270        0.164412E-01    -3.04792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01621358     iterations=    11 aa    -0.192314         2.56402        -1.63322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38167406     iterations=     9 aa     0.999916       -0.426224        0.901407    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01666892     iterations=    11 aa    -0.563946         2.40414        0.405640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32879020     iterations=    13 aa     -1.26512        -2.39846        0.277780    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95466490     iterations=     8 aa      2.37741        0.809696E-01    0.865878    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41251978     iterations=    11 aa    -0.561727E-01    0.523694E-01     1.42506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40223952     iterations=     9 aa      1.28330        0.453040        -2.20058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41251978     iterations=    23 aa     0.171790E-01    0.698259E-01   -0.697330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32879020     iterations=    10 aa     -2.71174       -0.270712       -0.327622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16728525     iterations=     6 aa     0.593091        -1.69578        0.840503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40223952     iterations=    15 aa     0.538725        0.967154       -0.945860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04182538     iterations=     7 aa     0.295139        -1.93184         2.39244    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40519242     iterations=    10 aa     -1.97791       -0.727372       -0.812408    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95466490     iterations=    15 aa    -0.147819        0.966686        -1.15871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38167406     iterations=     9 aa    -0.509123         2.07656       -0.512662    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95466490     iterations=    17 aa    -0.700690E-01    0.992659        -1.30748    
guidesymopt> BEST orientation guidesym value     -20.95466490     for aa    -0.7006895669E-01    0.9926589262        -1.307480174     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4099339     RMS=    0.7596197024E-02
guidesymcheck> mean and sd:         0.4588655282        0.4230415384 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.9777589761        1.9777589761       -3.6959843987
      50        2.1316061515        2.1316061515       -3.1626550157
guidesymcheck> suggest replacing atom       50 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58337 E=     -119.1691739094 steps=   64 RMS= 0.49434E-02                               t=     3517.7
guidesymcheck> suggest replacing atom        4 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58338 E=     -120.4101955708 steps=   27 RMS= 0.59554E-02                               t=     3517.7
guidesymcheck> mean and sd:         0.4288755186        0.3395721695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58339 E=    -120.407879986628     steps=   88 RMS= 0.63785E-02 Markov E=    -120.409933854036     t=     3517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58340 E=    -119.927686087096     steps=   91 RMS= 0.74591E-02 Markov E=    -120.407879986628     t=     3517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58341 E=    -119.199339216767     steps=  109 RMS= 0.69946E-02 Markov E=    -120.407879986628     t=     3517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58342 E=    -118.739088750017     steps=  165 RMS= 0.64165E-02 Markov E=    -120.407879986628     t=     3517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58343 E=    -119.872700086990     steps=   93 RMS= 0.63211E-02 Markov E=    -120.407879986628     t=     3518.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58344 E=    -119.617779080628     steps=   59 RMS= 0.64542E-02 Markov E=    -120.407879986628     t=     3518.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58345 E=    -119.643960657507     steps=   90 RMS= 0.70539E-02 Markov E=    -120.407879986628     t=     3518.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58346 E=    -120.408369542952     steps=   75 RMS= 0.74713E-02 Markov E=    -120.407879986628     t=     3518.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58347 E=    -119.073922947778     steps=  100 RMS= 0.72037E-02 Markov E=    -120.408369542952     t=     3518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58348 E=    -120.224756711324     steps=   87 RMS= 0.61120E-02 Markov E=    -120.408369542952     t=     3518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58349 E=    -120.344851796540     steps=   83 RMS= 0.75251E-02 Markov E=    -120.408369542952     t=     3518.3
guidesymopt> initial guidesym value for identity orientation=    -19.94814872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10685948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16304932     iterations=    15 aa     -1.38048         1.31407       -0.647030E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.16674264     iterations=    17 aa     -1.66847        0.411501         1.97083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00168667     iterations=    11 aa      1.23623        -1.13347        -1.34729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98318151     iterations=    14 aa    -0.552100       -0.545729         1.91773    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90015709     iterations=     7 aa      1.13038         1.90969         1.61917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16304932     iterations=    13 aa     0.271747        -1.28878        -1.12101    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40386383     iterations=    15 aa     -1.09095        0.753671         2.87840    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52026225     iterations=     7 aa     -1.09002        0.263697        -1.81387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16304932     iterations=    16 aa     0.653534        -1.07022       -0.537296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51688332     iterations=    29 aa    -0.568096        0.741056       -0.175449    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01887126     iterations=    17 aa     -2.48891        -1.57343         1.29005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16304932     iterations=    28 aa      1.35072        0.804806         2.09870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51688332     iterations=    12 aa     0.156075         1.04899        -1.64619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34308019     iterations=     9 aa     0.579917        -1.16525         1.84966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89985681     iterations=    12 aa      2.18658       -0.868686E-01   -0.137793    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52026225     iterations=    14 aa    -0.945206         1.19393        -2.92512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16304932     iterations=    12 aa      1.09676       -0.589451        0.381872    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32832318     iterations=     8 aa    -0.353579        0.988252        0.478872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10178409     iterations=     8 aa    -0.207247        -3.04169       -0.161819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00601830     iterations=     6 aa    -0.722446         2.84697        0.306338    
guidesymopt> BEST orientation guidesym value     -20.52026225     for aa     -1.090021413        0.2636967277        -1.813868787     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3448518     RMS=    0.7525138520E-02
guidesymcheck> mean and sd:         0.4556371836        0.3283781388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4983767827        1.4983767827       -3.3381969693
guidesymcheck> mean and sd:         0.4511778529        0.3284350864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8326457623        2.7730194992       -3.6650889842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58350 E=    -120.238226775175     steps=  110 RMS= 0.76014E-02 Markov E=    -120.344851796540     t=     3518.4
guidesymopt> initial guidesym value for identity orientation=    -19.92099522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65926472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39717546     iterations=    12 aa      1.73380         1.27857       -0.207662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41208546     iterations=    10 aa     -2.12468        0.311923        0.729068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85838511     iterations=     8 aa     0.629377        -2.17531         2.20909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41208546     iterations=    12 aa     0.471314         2.26868        -1.18713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41208546     iterations=     8 aa     0.656154       -0.862652       -0.309543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90491572     iterations=    16 aa     -1.40982        0.917177       -0.929998    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94110029     iterations=    15 aa    -0.299452       -0.179344        0.928929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46034586     iterations=    16 aa      2.28006        -1.33949        -1.60831    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65926472     iterations=    14 aa     0.975671        0.107126E-01    -1.66229    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65926472     iterations=     9 aa     0.494281        0.701281        0.995221E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96108458     iterations=     7 aa     -1.25602        0.761110         1.37453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94110029     iterations=     8 aa    -0.451738E-01   -0.475692         2.77493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25736104     iterations=     9 aa     0.761235        -2.08214       -0.896343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96108458     iterations=    10 aa    -0.697834        -1.75774       -0.813140    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65926472     iterations=     8 aa      1.04215       -0.665862        -2.69208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21081060     iterations=    11 aa      1.25423        -1.69393       -0.238100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25736104     iterations=     9 aa     0.679550        -2.12661       -0.940964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39717546     iterations=    12 aa    -0.694733         2.30601         1.13358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31966029     iterations=    12 aa    -0.666057        -1.02054         2.92029    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85838511     iterations=    18 aa     -1.07071         1.68115        -1.85706    
guidesymopt> BEST orientation guidesym value     -20.65926472     for aa     0.9756713430        0.1071255900E-01    -1.662285062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2382268     RMS=    0.7601412102E-02
guidesymcheck> mean and sd:         0.4322537302        0.3301696033 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5604893284        1.5604893284       -3.7349662552
guidesymcheck> mean and sd:         0.4465332413        0.3582061362 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5962582065        2.2506175406       -3.4011973506
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58351 E=    -120.239709460082     steps=   59 RMS= 0.72319E-02 Markov E=    -120.238226775175     t=     3518.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58352 E=    -119.584973963053     steps=   85 RMS= 0.79240E-02 Markov E=    -120.239709460082     t=     3518.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58353 E=    -120.733840531732     steps=   64 RMS= 0.62648E-02 Markov E=    -120.239709460082     t=     3518.5
guidesymopt> initial guidesym value for identity orientation=    -20.15083139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19795510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42949550     iterations=     9 aa      2.25350       -0.673251        0.421516    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77295208     iterations=    11 aa     0.320901        -1.05045       -0.830555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98999572     iterations=    12 aa     -2.95872       -0.976044       -0.892764    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77295208     iterations=    16 aa     -1.01173        -3.05817         1.66723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15139786     iterations=    13 aa     0.365629         1.62439         1.75213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93182852     iterations=     9 aa      1.62065       -0.692575        0.678395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21054711     iterations=     6 aa    -0.347404       -0.240360        -2.42790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19795510     iterations=    16 aa     -2.47413        -2.05804        0.855282E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06146248     iterations=    13 aa    -0.211466        0.835851E-01    0.715138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42949550     iterations=     6 aa    -0.380869        0.758653       -0.743561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04622825     iterations=     8 aa    -0.539974        -2.12499       -0.528579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20842550     iterations=     5 aa     -2.51718       -0.946432       -0.215374    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93182852     iterations=    10 aa     -1.49772        0.283611         1.10336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50408449     iterations=    20 aa     0.794100        -1.04201         2.37890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13430019     iterations=     6 aa      1.22941         1.25710        -1.45250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50408449     iterations=    10 aa      2.04204        -1.99157        -1.51821    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91121632     iterations=    10 aa    -0.969040E-01     1.46546       -0.477158    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77295208     iterations=    14 aa    -0.386265         2.12116       -0.691511    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77295208     iterations=    20 aa      1.22685        0.265418         1.82676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58661397     iterations=    15 aa     -2.40575       -0.354809       -0.761392    
guidesymopt> BEST orientation guidesym value     -20.77295208     for aa    -0.3862647870         2.121163078       -0.6915110382     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7338405     RMS=    0.6264809273E-02
guidesymcheck> mean and sd:         0.4342921262        0.3077597252 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.3658343972        1.3658343972       -3.2914460827
      12        1.4965583982        1.4965583982       -3.4870633646
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58354 E=     -119.1610681845 steps=   54 RMS= 0.68999E-02                               t=     3518.6
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58355 E=     -119.4065934648 steps=   49 RMS= 0.57515E-02                               t=     3518.6
guidesymcheck> mean and sd:         0.4153473684        0.2694487767 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58356 E=    -119.869227582197     steps=  149 RMS= 0.64553E-02 Markov E=    -120.733840531732     t=     3518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58357 E=    -120.379296464233     steps=   70 RMS= 0.59750E-02 Markov E=    -120.733840531732     t=     3518.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58358 E=    -120.198402075890     steps=  130 RMS= 0.69129E-02 Markov E=    -120.733840531732     t=     3518.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58359 E=    -119.991592342060     steps=  123 RMS= 0.73067E-02 Markov E=    -120.733840531732     t=     3518.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58360 E=    -120.552707218679     steps=  102 RMS= 0.63560E-02 Markov E=    -120.733840531732     t=     3518.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58361 E=    -119.549591341096     steps=   93 RMS= 0.57559E-02 Markov E=    -120.733840531732     t=     3519.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58362 E=    -120.114118060114     steps=  121 RMS= 0.72999E-02 Markov E=    -120.733840531732     t=     3519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58363 E=    -120.014658569824     steps=   89 RMS= 0.77625E-02 Markov E=    -120.733840531732     t=     3519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58364 E=    -120.941152091894     steps=  150 RMS= 0.40591E-02 Markov E=    -120.733840531732     t=     3519.2
guidesymopt> initial guidesym value for identity orientation=    -20.20133302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62278069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96240677     iterations=    11 aa     0.317062         1.90060        0.654132E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94884415     iterations=     9 aa      1.92976       -0.396477         1.80713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23842609     iterations=     9 aa    -0.264376E-01    0.817839E-01    -2.77168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62278069     iterations=    14 aa     0.595073        0.575412       -0.310104    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72475978     iterations=    10 aa     -2.24660       -0.836685E-01    0.992821    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62278069     iterations=    18 aa     -1.90645         2.43328        -1.30286    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72475978     iterations=    19 aa     -2.23688       -0.220906E-01    0.963715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99535237     iterations=    10 aa     0.919908         1.29385       -0.758098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06971048     iterations=    10 aa     -1.49523       -0.119736        0.218285E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40175326     iterations=     7 aa     -1.14279        0.169417        -1.85760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96240677     iterations=     5 aa     -1.34300       -0.472928        -1.74261    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72475978     iterations=    29 aa     0.839124         2.22927        -1.26169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42513076     iterations=    20 aa      2.28364       -0.613566        0.435471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10428487     iterations=     8 aa      1.00884         1.03008        -2.60610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16689645     iterations=    13 aa    -0.232062        -1.33490        0.845381    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72475978     iterations=    14 aa     -2.27721       -0.540898         1.19120    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72475978     iterations=    15 aa     -2.06892        -1.61890         1.53922    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72475978     iterations=    18 aa     0.730490         2.24075        -1.21998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06971048     iterations=    10 aa      1.27394        -1.29872        -1.29931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62278069     iterations=    10 aa     0.571334        0.596944       -0.237148    
guidesymopt> BEST orientation guidesym value     -20.72475978     for aa     -2.246600748       -0.8366847068E-01    0.9928207717     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9411521     RMS=    0.4059141792E-02
guidesymcheck> mean and sd:         0.4518707321        0.3110242366 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4282876878        0.2816877060 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58365 E=    -119.877788626300     steps=  138 RMS= 0.75243E-02 Markov E=    -120.941152091894     t=     3519.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58366 E=    -120.315551652872     steps=  170 RMS= 0.70854E-02 Markov E=    -120.941152091894     t=     3519.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58367 E=    -120.862974860831     steps=   52 RMS= 0.79336E-02 Markov E=    -120.941152091894     t=     3519.4
guidesymopt> initial guidesym value for identity orientation=    -20.02898600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08777005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09501285     iterations=    20 aa    -0.827641        -3.51158        0.951143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75454212     iterations=    11 aa      1.85436       -0.133020         1.15774    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38780834     iterations=    15 aa      2.10399        -1.87143        -1.47927    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38780834     iterations=    24 aa     0.735830         2.07353        0.390015    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51335597     iterations=    10 aa     -1.16320        -2.00977        0.122167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38780834     iterations=     9 aa      1.11938         1.86856        0.165643    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51335597     iterations=    14 aa     -1.58593        -1.69522       -0.107664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08777005     iterations=    11 aa    -0.528143E-02   -0.108441         2.54964    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72017536     iterations=     8 aa      1.54964       -0.283388        -1.62207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08777005     iterations=    11 aa     0.511607        -3.10387       -0.127722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86573079     iterations=     7 aa      2.44515       -0.742244E-02     1.92476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75454212     iterations=    10 aa     0.371773         1.57938        -1.49812    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51335597     iterations=    12 aa     -1.10990        -2.04146        0.149056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83832127     iterations=    25 aa     -1.71571       -0.504582E-01    0.147702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82422917     iterations=     7 aa     0.648461        0.656520         2.02441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06880344     iterations=     8 aa     -1.20589       -0.576471         1.74795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38780834     iterations=    28 aa    -0.571430       -0.782068        0.991623E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51335597     iterations=    23 aa     -2.45988       -0.231963       -0.796180    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51335597     iterations=    24 aa    -0.897565        -2.15292        0.252286    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.51335597     iterations=    15 aa     0.743760        0.405036       -0.803289    
guidesymopt> BEST orientation guidesym value     -20.51335597     for aa    -0.8975650593        -2.152916435        0.2522863326     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.8629749     RMS=    0.7933572452E-02
guidesymcheck> mean and sd:         0.4550771684        0.3202826041 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5415688139        1.5415688139       -3.0896446047
guidesymcheck> mean and sd:         0.4755997024        0.3825838397 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8218327521        2.7624379811       -3.5884335739
      28        1.9155562795        1.9600336263       -3.4921638229
guidesymcheck> suggest replacing atom       28 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58368 E=     -118.9390495086 steps=   64 RMS= 0.70630E-02                               t=     3519.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58369 E=     -119.7183153878 steps=   67 RMS= 0.78767E-02                               t=     3519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58370 E=    -119.710765406324     steps=  113 RMS= 0.73450E-02 Markov E=    -120.862974860831     t=     3519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58371 E=    -119.456841417555     steps=  115 RMS= 0.63651E-02 Markov E=    -120.862974860831     t=     3519.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58372 E=    -118.723785648380     steps=   79 RMS= 0.78692E-02 Markov E=    -120.862974860831     t=     3519.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58373 E=    -120.643779694446     steps=   66 RMS= 0.75890E-02 Markov E=    -120.862974860831     t=     3519.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58374 E=    -119.698462542951     steps=   72 RMS= 0.52774E-02 Markov E=    -120.862974860831     t=     3519.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58375 E=    -119.807538688034     steps=   81 RMS= 0.79778E-02 Markov E=    -120.862974860831     t=     3519.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58376 E=    -120.203272479119     steps=  102 RMS= 0.62931E-02 Markov E=    -120.862974860831     t=     3519.9
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58377 E=    -120.148225239402     steps=  118 RMS= 0.62752E-02 Markov E=    -120.862974860831     t=     3520.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58378 E=    -120.623657406574     steps=   68 RMS= 0.71551E-02 Markov E=    -120.862974860831     t=     3520.0
guidesymopt> initial guidesym value for identity orientation=    -20.35238666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78340388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25824926     iterations=     8 aa     0.377184         2.76674       -0.107488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00848334     iterations=    11 aa      1.21060        0.908814        -1.60776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12196770     iterations=    10 aa    -0.266553        -2.27664         2.00700    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78713241     iterations=    17 aa     -1.21346         1.70104       -0.151895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78340388     iterations=    12 aa     0.702482        0.444555       -0.727164    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78713241     iterations=     8 aa      1.58125         2.03728        -1.48284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17531732     iterations=     7 aa      1.60255       -0.446000       -0.526109    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78713241     iterations=    12 aa     0.158395E-02    -1.15063        -1.33555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38643331     iterations=     9 aa    -0.467142E-01    0.175982E-01   -0.601783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25824926     iterations=    11 aa      1.19714         2.55553       -0.251278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55335206     iterations=     9 aa     -1.57675         2.08915         1.35510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78340388     iterations=    18 aa     -2.47777       -0.238482       -0.806314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25824926     iterations=    10 aa     -2.99330        -1.10051        0.551934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18294580     iterations=     8 aa     -1.93026       -0.209406        -1.70705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92405750     iterations=    11 aa     0.733746       -0.443287         1.70295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55335206     iterations=    12 aa     0.116944        -1.07775         1.50265    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78340388     iterations=    10 aa     0.380302        0.719916        0.255322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01577426     iterations=    14 aa     0.611595         1.27093        -1.43150    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17531732     iterations=     6 aa      1.44777       -0.956051       -0.991479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78340388     iterations=    19 aa     -2.44749       -0.349333       -0.768004    
guidesymopt> BEST orientation guidesym value     -20.78713241     for aa     -1.213462952         1.701041709       -0.1518951426     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6236574     RMS=    0.7155081798E-02
guidesymcheck> mean and sd:         0.4504487480        0.3226594287 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5062826150        1.5062826150       -3.7592770322
guidesymcheck> mean and sd:         0.4350810149        0.2980525734 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58379 E=    -120.940258913922     steps=   90 RMS= 0.77974E-02 Markov E=    -120.623657406574     t=     3520.1
guidesymopt> initial guidesym value for identity orientation=    -20.16648582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73282500    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75082653     iterations=    10 aa    -0.101081        -1.18724        -1.50802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73282500     iterations=     9 aa     0.451502        0.681573        0.104357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50960357     iterations=     9 aa     -1.16530       -0.178081        -1.55204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56030465     iterations=    20 aa      1.66608       -0.622454         3.23585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16041280     iterations=    15 aa     -2.34670        0.835520        0.691441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02487723     iterations=    15 aa      2.04838       -0.462963        -2.16856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12123327     iterations=    13 aa      1.06250        0.954826         1.85718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73282500     iterations=    18 aa     -2.29087       -0.740131       -0.603859    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75082653     iterations=    15 aa      1.38816         2.10652        -1.44957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50960357     iterations=    11 aa    -0.538449         2.17711        0.926958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99200432     iterations=     8 aa     0.744456         1.41350         1.40894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02487723     iterations=    21 aa     0.890722         1.27411       -0.479880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12104899     iterations=     7 aa    -0.206458        0.813714        -2.11062    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75082653     iterations=    14 aa     -2.06544        0.573193        0.652197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50960357     iterations=    13 aa      2.12595        0.630714       -0.853106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82593121     iterations=     7 aa     0.418293        0.707091         2.82068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94329046     iterations=    10 aa      1.08861        -1.22484        0.846982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56030465     iterations=    12 aa      1.82844        -2.38390        -1.52392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73282500     iterations=    20 aa      1.02079        -2.35645        0.963945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73282500     iterations=    16 aa    -0.715264        0.844184         2.48981    
guidesymopt> BEST orientation guidesym value     -20.75082653     for aa      1.388159899         2.106516259        -1.449568754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9402589     RMS=    0.7797352300E-02
guidesymcheck> mean and sd:         0.4390445422        0.3130527635 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3905257256        1.3905257256       -3.3052604142
guidesymcheck> mean and sd:         0.4217105556        0.2863860326 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58380 E=    -120.423454644171     steps=   71 RMS= 0.57226E-02 Markov E=    -120.940258913922     t=     3520.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58381 E=    -119.408885723811     steps=   86 RMS= 0.69945E-02 Markov E=    -120.940258913922     t=     3520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58382 E=    -120.716976863039     steps=   95 RMS= 0.71056E-02 Markov E=    -120.940258913922     t=     3520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58383 E=    -119.762159068892     steps=   60 RMS= 0.63408E-02 Markov E=    -120.940258913922     t=     3520.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58384 E=    -120.167041627632     steps=  127 RMS= 0.67321E-02 Markov E=    -120.940258913922     t=     3520.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58385 E=    -119.500318667009     steps=   88 RMS= 0.68689E-02 Markov E=    -120.940258913922     t=     3520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58386 E=    -120.624442670714     steps=   86 RMS= 0.57987E-02 Markov E=    -120.940258913922     t=     3520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58387 E=    -119.514908029916     steps=  104 RMS= 0.59220E-02 Markov E=    -120.940258913922     t=     3520.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58388 E=    -119.518206424750     steps=  105 RMS= 0.66402E-02 Markov E=    -120.940258913922     t=     3520.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58389 E=    -119.550696451612     steps=  115 RMS= 0.77925E-02 Markov E=    -120.940258913922     t=     3520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58390 E=    -119.838482108846     steps=  116 RMS= 0.45767E-02 Markov E=    -120.940258913922     t=     3520.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58391 E=    -120.361900863114     steps=  100 RMS= 0.69252E-02 Markov E=    -120.940258913922     t=     3520.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58392 E=    -120.340679297128     steps=   97 RMS= 0.72992E-02 Markov E=    -120.940258913922     t=     3520.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58393 E=    -120.960653793132     steps=  110 RMS= 0.64691E-02 Markov E=    -120.940258913922     t=     3520.9
guidesymopt> initial guidesym value for identity orientation=    -20.04944534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49895225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31183624     iterations=     9 aa     -1.21601         1.33570         1.57644    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30131324     iterations=    11 aa      1.92604        0.736335       -0.770832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35430870     iterations=    14 aa     0.355681       -0.599827       -0.540173E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27317932     iterations=     9 aa    -0.280805       -0.252468        -1.62683    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91052303     iterations=    15 aa     0.220817        -1.10184        -1.00007    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94824638     iterations=     7 aa     0.668183E-01    -1.08125        0.213533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19134012     iterations=     7 aa     -1.90983       -0.626173        -1.16512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25931395     iterations=     8 aa     -2.77135       -0.236474       -0.283225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47495364     iterations=     8 aa     -1.37393        -2.19075        -1.32160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27317932     iterations=     7 aa      2.63930         1.32415       -0.444961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25931395     iterations=    10 aa     0.367771        0.164385       -0.375734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38687913     iterations=    10 aa     -1.08967        0.233692        -1.90528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13683956     iterations=    12 aa     0.188465        0.326468E-02    -2.17364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13462328     iterations=    13 aa      1.88737        -1.48101       -0.819610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35492610     iterations=     7 aa    -0.757484        0.668222        0.739174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49895225     iterations=    16 aa    -0.481548E-01    -2.43063         1.03557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33028705     iterations=    11 aa     -1.21430       -0.159596       -0.127181    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91052303     iterations=    15 aa     -2.26956       -0.363343         1.12932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47495364     iterations=    19 aa      2.36308        0.398750         1.05418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47092279     iterations=    10 aa    -0.651718        0.539665       -0.265217E-01
guidesymopt> BEST orientation guidesym value     -20.91052303     for aa     -2.269564319       -0.3633434829         1.129321108     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9606538     RMS=    0.6469121880E-02
guidesymcheck> mean and sd:         0.4366163913        0.3011875961 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5588016523        1.5588016523       -3.7993806796
guidesymcheck> mean and sd:         0.4133525203        0.2562367061 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58394 E=    -120.124149330105     steps=  127 RMS= 0.71148E-02 Markov E=    -120.960653793132     t=     3521.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58395 E=    -120.381200748698     steps=   73 RMS= 0.69993E-02 Markov E=    -120.960653793132     t=     3521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58396 E=    -120.722751977477     steps=  109 RMS= 0.70473E-02 Markov E=    -120.960653793132     t=     3521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58397 E=    -119.609507521246     steps=   72 RMS= 0.60250E-02 Markov E=    -120.960653793132     t=     3521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58398 E=    -120.961538051423     steps=   55 RMS= 0.61990E-02 Markov E=    -120.960653793132     t=     3521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58399 E=    -119.915899411167     steps=   73 RMS= 0.71967E-02 Markov E=    -120.961538051423     t=     3521.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58400 E=    -120.963533440135     steps=   50 RMS= 0.70395E-02 Markov E=    -120.961538051423     t=     3521.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58401 E=    -118.646020889169     steps=  110 RMS= 0.70826E-02 Markov E=    -120.963533440135     t=     3521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58402 E=    -120.963914024824     steps=   64 RMS= 0.61996E-02 Markov E=    -120.963533440135     t=     3521.4
guidesymopt> initial guidesym value for identity orientation=    -20.07299635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54144689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36021193     iterations=    13 aa     -1.09792       -0.602021        0.511962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22045344     iterations=    14 aa     0.766767        -1.77059        -1.68987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07528850     iterations=    10 aa    -0.634615        -3.07211       -0.121831    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63247771     iterations=    16 aa    -0.149151        -2.39294        0.591233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24349519     iterations=     8 aa     -2.69388        -1.92978        0.444074    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97685637     iterations=     7 aa     0.784204        -2.06295         1.91106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10045348     iterations=    19 aa     -2.39993        -1.81585       -0.941341E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99774571     iterations=    12 aa    -0.669075        -2.63426        -1.65270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37366332     iterations=     7 aa    -0.576792        0.799654        0.350645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24623040     iterations=     7 aa     0.752687E-01    0.432620         1.66234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10045348     iterations=    13 aa     0.105500        0.102844       -0.640697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24349519     iterations=     8 aa    -0.473284       -0.592454E-01    -2.79713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25116937     iterations=     8 aa    -0.688224        -1.95200        -1.02114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21537489     iterations=    14 aa     0.511893       -0.972900         1.69136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39155945     iterations=    12 aa     -1.00843         1.01369        -2.87652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35068886     iterations=    11 aa     -2.30747        0.407617         2.34396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91160866     iterations=    14 aa      1.49732       -0.438801         2.05611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54144689     iterations=    11 aa      1.10277        -2.46074         1.36238    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39155945     iterations=    10 aa      1.86946         1.22098       -0.267614    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24623040     iterations=    21 aa    -0.963549E-02    0.467816         2.04101    
guidesymopt> BEST orientation guidesym value     -20.63247771     for aa    -0.1491511819        -2.392938720        0.5912331288     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9639140     RMS=    0.6199631988E-02
guidesymcheck> mean and sd:         0.4767298243        0.4113921078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.6016761819        2.6016761819       -3.1186824359
guidesymcheck> mean and sd:         0.4603405076        0.3580502431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58403 E=    -120.543293496978     steps=  107 RMS= 0.64608E-02 Markov E=    -120.963914024824     t=     3521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58404 E=    -118.618666651471     steps=  131 RMS= 0.76633E-02 Markov E=    -120.963914024824     t=     3521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58405 E=    -119.137367462765     steps=  132 RMS= 0.77357E-02 Markov E=    -120.963914024824     t=     3521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58406 E=    -119.476831523295     steps=   95 RMS= 0.56987E-02 Markov E=    -120.963914024824     t=     3521.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58407 E=    -120.444615115675     steps=   90 RMS= 0.70263E-02 Markov E=    -120.963914024824     t=     3521.8
guidesymopt> initial guidesym value for identity orientation=    -19.95141730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68376614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99559553     iterations=     9 aa      1.30315        -1.38935        -1.55323    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64062756     iterations=    13 aa    -0.133466        -2.39339        0.524636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32677978     iterations=    14 aa    -0.612124       -0.280112         2.08618    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68376614     iterations=    10 aa     0.807566       -0.669225        0.186774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70216901     iterations=     7 aa     0.477178       -0.271315       -0.102320    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68376614     iterations=    12 aa     0.565331         2.27438        -1.15245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38513022     iterations=    19 aa    -0.574406         1.14539         2.59891    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68376614     iterations=    12 aa     0.733826       -0.746951        0.130383E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64062756     iterations=    15 aa     0.476323        0.651689       -0.703527E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25660381     iterations=     7 aa    -0.811989E-01   -0.297620       -0.687820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13641178     iterations=    12 aa    -0.997854         1.28565         1.53447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30976597     iterations=    13 aa    -0.788768         2.12302        0.967041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64062756     iterations=    17 aa     -2.46234       -0.349310       -0.787769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32677978     iterations=     9 aa    -0.491189E-01    0.621501        -1.64307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30976597     iterations=    14 aa    -0.114222        -1.05936        0.679972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11608516     iterations=    14 aa      2.12616       -0.467170       -0.639107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05218179     iterations=     9 aa    -0.437982         2.10612        -1.45766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25660381     iterations=     9 aa     -2.54811         1.47990        0.368907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00629794     iterations=    11 aa     -1.91932        -1.38436        -1.73137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36120702     iterations=    17 aa    -0.836617       -0.714533         2.51452    
guidesymopt> BEST orientation guidesym value     -20.68376614     for aa     0.8075660129       -0.6692254946        0.1867742153     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4446151     RMS=    0.7026265607E-02
guidesymcheck> mean and sd:         0.4327876670        0.2799976580 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4481213793        0.3030888705 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58408 E=    -119.066661205059     steps=  107 RMS= 0.68581E-02 Markov E=    -120.444615115675     t=     3521.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58409 E=    -120.604297628417     steps=   67 RMS= 0.76032E-02 Markov E=    -120.444615115675     t=     3521.9
guidesymopt> initial guidesym value for identity orientation=    -20.19818935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45436709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31117567     iterations=    11 aa      1.14216        0.733676        -2.76227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44833184     iterations=     8 aa    -0.738653        -1.10474         3.00248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93687197     iterations=     7 aa     0.672046         2.47601        -2.04280    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89211273     iterations=     9 aa     -2.21817        -1.17818         1.36624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16210928     iterations=    17 aa     -1.27000        -2.33275       -0.686851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22593500     iterations=    12 aa      2.09965       -0.718201       -0.736993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15168036     iterations=    11 aa     0.538489        -1.65365        0.730137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29227708     iterations=     9 aa     -1.36986         2.87341       -0.447523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44833184     iterations=    10 aa     0.477837         1.01788        -2.48222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97571413     iterations=     8 aa     -1.56232         1.39633         1.04417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97664372     iterations=    13 aa     0.648894E-01   -0.714266         1.42575    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89211273     iterations=    17 aa     0.807402E-01    -1.11287        -1.27406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48524204     iterations=    13 aa     0.721348        0.302359        -1.05105    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28346685     iterations=    13 aa     -2.08067       -0.803035       -0.632800    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89211273     iterations=    22 aa     -2.18567        0.312280        0.759777    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21692817     iterations=    16 aa    -0.691348       -0.572283       -0.223677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31244672     iterations=     7 aa    -0.571445       -0.125417         1.51581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14990118     iterations=    10 aa     0.507667         2.84451       -0.876207E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31117567     iterations=     8 aa    -0.512095E-01    0.945746       -0.892846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20196101     iterations=    11 aa     -1.87670       -0.234608         1.08416    
guidesymopt> BEST orientation guidesym value     -20.89211273     for aa     -2.218165453        -1.178179996         1.366235837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6042976     RMS=    0.7603234610E-02
guidesymcheck> mean and sd:         0.4451983497        0.3396382219 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4404853205        0.3271044932 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58410 E=    -120.297048408985     steps=   72 RMS= 0.61825E-02 Markov E=    -120.604297628417     t=     3522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58411 E=    -119.908957316552     steps=  108 RMS= 0.79355E-02 Markov E=    -120.604297628417     t=     3522.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58412 E=    -119.924883238942     steps=   92 RMS= 0.65437E-02 Markov E=    -120.604297628417     t=     3522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58413 E=    -119.550640505020     steps=   76 RMS= 0.57613E-02 Markov E=    -120.604297628417     t=     3522.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58414 E=    -120.400990798957     steps=   74 RMS= 0.66326E-02 Markov E=    -120.604297628417     t=     3522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58415 E=    -119.078558057094     steps=  141 RMS= 0.64562E-02 Markov E=    -120.604297628417     t=     3522.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58416 E=    -119.125448386824     steps=   79 RMS= 0.57180E-02 Markov E=    -120.604297628417     t=     3522.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58417 E=    -120.559259177351     steps=   86 RMS= 0.72399E-02 Markov E=    -120.604297628417     t=     3522.3
guidesymopt> initial guidesym value for identity orientation=    -20.19840433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47722323    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27081711     iterations=     6 aa      1.34411        0.773487E-02   -0.412269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36563646     iterations=    15 aa      1.67085       -0.185064E-01   -0.123983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27081711     iterations=    14 aa    -0.819384E-01     2.70473        -2.07666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32102922     iterations=     9 aa      2.79202         1.04539        0.975599    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87396924     iterations=    16 aa     0.707528       -0.748550       -0.290170E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44074078     iterations=    10 aa     -1.03690         2.18739        0.843931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47722323     iterations=    13 aa     0.968832       -0.115965        -1.20692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37277703     iterations=    13 aa     -1.05717       -0.123735         1.93779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32102922     iterations=     8 aa      2.77037       -0.111812        0.833514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19516776     iterations=    24 aa     -2.05706       -0.242483        -1.87944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35464927     iterations=    19 aa     0.131684       -0.145095        -3.41580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32102922     iterations=     8 aa     0.212506E-01    0.648767       -0.769840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15729610     iterations=    13 aa    -0.100043       -0.720890E-01    0.712698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16045952     iterations=    14 aa     0.154292         1.50485        0.317584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30994211     iterations=    14 aa     -1.03467        0.502107        -1.51614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17115328     iterations=    10 aa    -0.627714         1.70990       -0.860072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38499761     iterations=    11 aa     0.818834       -0.474925        -2.74373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38499761     iterations=    10 aa      1.98080        -2.08867        0.972620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37277703     iterations=    18 aa     0.157043        0.972316        -1.47798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28274407     iterations=    10 aa     0.217998        -2.20408        0.839495    
guidesymopt> BEST orientation guidesym value     -20.87396924     for aa     0.7075275949       -0.7485496365       -0.2901698189E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5592592     RMS=    0.7239863756E-02
guidesymcheck> mean and sd:         0.4338882364        0.3233019065 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4416485334        0.3220243963 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58418 E=    -120.245709763289     steps=  128 RMS= 0.69339E-02 Markov E=    -120.559259177351     t=     3522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58419 E=    -119.819133094748     steps=  131 RMS= 0.64209E-02 Markov E=    -120.559259177351     t=     3522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58420 E=    -120.131925959795     steps=  136 RMS= 0.54360E-02 Markov E=    -120.559259177351     t=     3522.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58421 E=    -120.246381238668     steps=   72 RMS= 0.68816E-02 Markov E=    -120.559259177351     t=     3522.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58422 E=    -120.714097468433     steps=   81 RMS= 0.53083E-02 Markov E=    -120.559259177351     t=     3522.7
guidesymopt> initial guidesym value for identity orientation=    -20.27097566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43706680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28111433     iterations=    11 aa     0.137350       -0.623339       -0.721579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94300148     iterations=     9 aa     0.743931        -1.58648        0.475976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37908138     iterations=     9 aa     0.696135E-01    -1.24314         2.24649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27652544     iterations=    12 aa      1.05110         1.16066       -0.692852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28529213     iterations=     7 aa     0.444286        0.612196        -1.98407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34669781     iterations=    13 aa     -1.26538        0.416904       -0.868954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40820721     iterations=    11 aa    -0.939161       -0.197298        -1.17803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37908138     iterations=    11 aa    -0.845218       -0.475663        0.242461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34669781     iterations=    21 aa     -1.28273        0.288208       -0.704012    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44526195     iterations=    10 aa     -2.16789       -0.985904       -0.571605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20986016     iterations=    17 aa      2.45488        0.444050       -0.990985    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34669781     iterations=    13 aa      1.85553        0.154351       -0.148571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43706680     iterations=     7 aa     0.172016E-01    0.335489         1.41951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37908138     iterations=    11 aa    -0.984463        0.393428        -1.39219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40350997     iterations=    13 aa     0.968516       -0.921610        -2.55244    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65335462     iterations=     7 aa     -1.02173         1.89362       -0.372561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26562706     iterations=    10 aa     0.908306E-01     1.34272       -0.864760    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65335462     iterations=    10 aa    -0.929247        -1.13364        -2.63565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40350997     iterations=    15 aa    -0.801403        -2.10528        0.603632    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65335462     iterations=    11 aa    -0.345810        -1.17833        -1.97064    
guidesymopt> BEST orientation guidesym value     -20.65335462     for aa    -0.9292470605        -1.133639451        -2.635653737     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7140975     RMS=    0.5308347161E-02
guidesymcheck> mean and sd:         0.4578945055        0.3293945761 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4735013982        0.3486680940 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58423 E=    -120.150094827345     steps=  106 RMS= 0.67149E-02 Markov E=    -120.714097468433     t=     3522.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58424 E=    -120.002742852174     steps=  102 RMS= 0.50967E-02 Markov E=    -120.714097468433     t=     3522.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58425 E=    -120.506542985529     steps=   73 RMS= 0.71566E-02 Markov E=    -120.714097468433     t=     3522.9
guidesymopt> initial guidesym value for identity orientation=    -20.30953422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57312449    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78094789     iterations=    12 aa     0.230891         2.30599        -1.00944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52781519     iterations=    11 aa     -2.56351        0.916361E-01     1.01346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34394972     iterations=    11 aa     0.656712E-01    0.323813         1.12236    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78094789     iterations=    16 aa      1.12225        0.340012E-01     1.44972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43092492     iterations=    15 aa    -0.934832       -0.325245       -0.251835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21373816     iterations=     8 aa      1.18631         1.02730         1.31071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34394972     iterations=    12 aa     0.273148        0.160937       -0.540001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52781519     iterations=     6 aa      1.09113        0.179508         2.37331    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21373816     iterations=    13 aa    -0.848358E-01    -2.00452        -2.31166    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78094789     iterations=    12 aa     -2.27699       -0.863583         1.22649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61811458     iterations=    24 aa      1.19738       -0.448943        -2.14415    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78094789     iterations=    20 aa     0.845820       -0.569960        0.324126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18909658     iterations=     8 aa      1.46806       -0.615772        -1.47652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36628038     iterations=     9 aa     -1.66367         1.70871         1.28607    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44927904     iterations=    15 aa     -1.13443       -0.589898E-01    -2.08520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57312449     iterations=     7 aa      1.63918        -2.23989         1.36879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52781519     iterations=    24 aa      1.04254        0.246877E-01     2.12459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44927904     iterations=    10 aa      1.42509         1.73300       -0.338224    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52781519     iterations=    14 aa      1.55224         2.05072        -1.02330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13074013     iterations=    18 aa      1.30185        0.179767       -0.169843    
guidesymopt> BEST orientation guidesym value     -20.78094789     for aa      1.122252106        0.3400116635E-01     1.449716316     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5065430     RMS=    0.7156641552E-02
guidesymcheck> mean and sd:         0.4490161180        0.3034158361 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4766291203        0.3431171199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5580497061        2.1655268386       -3.6160356745
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58426 E=    -119.992773318463     steps=   95 RMS= 0.76944E-02 Markov E=    -120.506542985529     t=     3523.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58427 E=    -118.879934990232     steps=  121 RMS= 0.61720E-02 Markov E=    -120.506542985529     t=     3523.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58428 E=    -120.195295840271     steps=   72 RMS= 0.77330E-02 Markov E=    -120.506542985529     t=     3523.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58429 E=    -119.505951466629     steps=   60 RMS= 0.63712E-02 Markov E=    -120.506542985529     t=     3523.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58430 E=    -119.590564521272     steps=  169 RMS= 0.76299E-02 Markov E=    -120.506542985529     t=     3523.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58431 E=    -120.507041053591     steps=   57 RMS= 0.61911E-02 Markov E=    -120.506542985529     t=     3523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58432 E=    -120.267717043006     steps=  113 RMS= 0.58662E-02 Markov E=    -120.507041053591     t=     3523.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58433 E=    -120.483835428809     steps=  125 RMS= 0.79642E-02 Markov E=    -120.507041053591     t=     3523.4
guidesymopt> initial guidesym value for identity orientation=    -20.23596423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76149116    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05698345     iterations=     7 aa    -0.472978        -1.78407         1.03550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33261022     iterations=    13 aa     -1.07913        0.132711E-02   -0.545637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18212198     iterations=    14 aa    -0.284689         1.36510       -0.427975    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81693607     iterations=    15 aa     -2.18623        0.304657        0.715475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26545086     iterations=     8 aa      2.53806         1.75470        0.368414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18212198     iterations=    12 aa    -0.175215         1.39315       -0.561676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64668079     iterations=    17 aa     -1.17495       -0.368501         1.97069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58153177     iterations=     7 aa      1.64435       -0.405919E-02    -2.02901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76149116     iterations=    13 aa     -2.12867        -1.02852       -0.583475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58153177     iterations=    12 aa     -2.15252       -0.189825        -1.50522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61883109     iterations=    16 aa      1.04690        -1.23863        -2.92856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29567565     iterations=    10 aa      1.11303        -1.98489        0.970347E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16626891     iterations=    12 aa      1.08945         1.77445       -0.801488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58153177     iterations=    31 aa      2.46892       -0.685792         1.95601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76149116     iterations=    22 aa     0.845384        0.336227        -1.21209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61883109     iterations=    13 aa     -1.62815        -1.38711       -0.133472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11220147     iterations=    15 aa    -0.109808       -0.369450         1.40019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78146888     iterations=    17 aa     -1.11937        0.387610        -2.11016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76149116     iterations=    15 aa     0.419075        0.740334        0.551216E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78146888     iterations=     9 aa     -1.03651       -0.837111E-01    -1.37353    
guidesymopt> BEST orientation guidesym value     -20.81693607     for aa     -2.186229974        0.3046574315        0.7154749806     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4838354     RMS=    0.7964177479E-02
guidesymcheck> mean and sd:         0.4705436794        0.3296760654 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8125003119        1.8125003119       -3.4338468235
guidesymcheck> mean and sd:         0.4549958736        0.2815461909 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58434 E=    -120.263329243331     steps=   60 RMS= 0.79135E-02 Markov E=    -120.483835428809     t=     3523.5
guidesymopt> initial guidesym value for identity orientation=    -20.28852248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31157662    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35003594     iterations=     9 aa      1.75574        -1.96229       -0.213675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93361098     iterations=    16 aa      1.80094         1.27637       -0.251660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69465627     iterations=    12 aa      1.64443        -1.42445         1.51912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86440510     iterations=    13 aa     0.437635        0.746461        0.872015E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86440510     iterations=    13 aa     -2.42681       -0.305355       -0.862190    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96424102     iterations=    13 aa     0.734327       -0.723065       -0.651979E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93361098     iterations=    16 aa      2.35987       -0.398084E-02   -0.901233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68303537     iterations=     9 aa     -2.17715        0.550137        0.903206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87667461     iterations=     9 aa     -1.09402        0.665210E-01     1.31327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70070873     iterations=    15 aa    -0.545537         2.29651       -0.524653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87667461     iterations=    23 aa    -0.803655        -1.71894         3.22976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26183865     iterations=    10 aa     -1.07712       -0.823375        -1.77852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70070873     iterations=    12 aa     0.798061       -0.332861        0.792242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87667461     iterations=     9 aa      1.40558        -1.60447       -0.790649E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93361098     iterations=    19 aa     0.372185E-01     2.31215        0.773961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15879112     iterations=    14 aa     0.859429E-01     1.16297       -0.470258    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96424102     iterations=    23 aa     -1.87623        -1.96410         1.53755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93361098     iterations=     7 aa    -0.148342         2.33580        0.852782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86440510     iterations=    10 aa    -0.109941        -2.33607        0.545587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29679970     iterations=     9 aa      1.37752        0.239381        0.429426    
guidesymopt> BEST orientation guidesym value     -20.96424102     for aa     -1.876233377        -1.964104399         1.537546999     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2633292     RMS=    0.7913509516E-02
guidesymcheck> mean and sd:         0.4686794073        0.3512713892 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9264143106        1.9264143106       -3.4146820793
guidesymcheck> mean and sd:         0.4280453304        0.2592485319 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58435 E=    -118.833445913765     steps=   77 RMS= 0.68490E-02 Markov E=    -120.263329243331     t=     3523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58436 E=    -120.336610417576     steps=  102 RMS= 0.65209E-02 Markov E=    -120.263329243331     t=     3523.6
guidesymopt> initial guidesym value for identity orientation=    -20.25264196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86854813    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12093764     iterations=    18 aa    -0.550997       -0.742319        0.118480    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13994722     iterations=    12 aa      1.11060        0.194733         1.59844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50885624     iterations=     9 aa     -1.23710        0.199883       -0.754954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50885624     iterations=     9 aa     -1.14612        0.721237        -1.43923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43055711     iterations=     9 aa     0.719808         1.86493       -0.687546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81548515     iterations=    12 aa     0.859922        -1.75559        0.991216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89567832     iterations=    16 aa     -1.14537       -0.133181         1.60109    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13994722     iterations=    13 aa     -1.05469         1.90052       -0.412679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76532304     iterations=    14 aa    -0.178670         1.15640         1.67359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12093764     iterations=    14 aa    -0.826337E-01   -0.978070         1.14247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12093764     iterations=    13 aa     0.758051       -0.994669         2.45292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12093764     iterations=    13 aa    -0.175808       -0.947883        0.960450    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13994722     iterations=    11 aa      2.30054         1.82017        -1.56698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50885624     iterations=    18 aa    -0.905247       -0.883293        0.868426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65496130     iterations=    11 aa     0.554776        0.908858        -2.54961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81548515     iterations=    10 aa     -1.40758        -1.28561       -0.783202    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13994722     iterations=    11 aa     0.507537       -0.878983       -0.620565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18376176     iterations=     5 aa      2.38058         1.79236       -0.305788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85001512     iterations=     8 aa      1.02001        0.457321E-01    -1.75792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50885624     iterations=    12 aa      1.94232       -0.304520       -0.570666    
guidesymopt> BEST orientation guidesym value     -21.13994722     for aa      2.300537368         1.820166765        -1.566980304     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3366104     RMS=    0.6520879873E-02
guidesymcheck> mean and sd:         0.4445865972        0.2903897220 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4220992538        0.2663585001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.3375629942        1.7676818184       -3.7258405551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58437 E=    -118.372249655836     steps=   71 RMS= 0.79808E-02 Markov E=    -120.336610417576     t=     3523.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58438 E=    -119.601578107204     steps=   78 RMS= 0.71171E-02 Markov E=    -120.336610417576     t=     3523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58439 E=    -119.916147078182     steps=   60 RMS= 0.62920E-02 Markov E=    -120.336610417576     t=     3523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58440 E=    -119.693718271553     steps=  116 RMS= 0.67575E-02 Markov E=    -120.336610417576     t=     3523.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58441 E=    -119.833319965078     steps=   97 RMS= 0.71779E-02 Markov E=    -120.336610417576     t=     3523.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58442 E=    -120.141959449097     steps=   70 RMS= 0.70755E-02 Markov E=    -120.336610417576     t=     3524.0
guidesymopt> initial guidesym value for identity orientation=    -20.19005702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34717471    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03211118     iterations=    14 aa    -0.868958       -0.358077       -0.894806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38234759     iterations=    22 aa      1.48429       -0.648481       -0.644969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79746612     iterations=     9 aa     -1.10790       -0.514288E-01     1.39464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49881631     iterations=     8 aa     0.545210         1.56092       -0.551526    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03211118     iterations=    10 aa     0.413538        -1.01595         1.99253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24559865     iterations=    12 aa     -1.12261       -0.454875         1.00915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15571409     iterations=     6 aa     -1.47998       -0.602119         1.75223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81552975     iterations=     9 aa     -1.39466       -0.784553        -2.79343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79746612     iterations=    11 aa     -1.10519       -0.773202         2.36994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79746612     iterations=    13 aa     -1.14085       -0.392980         1.89711    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73143468     iterations=     9 aa    -0.530914E-01    0.244085       -0.707580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58294715     iterations=     8 aa     0.665447        0.553427       -0.521880    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03211118     iterations=    16 aa    -0.996544       -0.858854E-01    -1.45507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54636642     iterations=    15 aa      1.71402        -1.27412        -1.18617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79746612     iterations=    18 aa    -0.388692        0.970505       -0.850919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54636642     iterations=    14 aa    -0.737840        -1.07219         1.17889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62278673     iterations=    15 aa      1.42801        -2.15641         1.39535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54659213     iterations=     8 aa     0.838077         1.83633       -0.794472    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03211118     iterations=    12 aa    -0.329724       -0.860874        0.617901    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.03211118     iterations=    11 aa     -3.18717        0.693518         1.40534    
guidesymopt> BEST orientation guidesym value     -21.03211118     for aa    -0.8689576599       -0.3580770427       -0.8948063432     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1419594     RMS=    0.7075452446E-02
guidesymcheck> mean and sd:         0.4398141623        0.4051108858 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6628200640        1.6628200640       -3.5351557851
      50        2.5032998296        2.5032998296       -3.0638980755
guidesymcheck> suggest replacing atom       50 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58443 E=     -120.0286207919 steps=  103 RMS= 0.70097E-02                               t=     3524.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58444 E=     -118.4303058502 steps=   81 RMS= 0.64660E-02                               t=     3524.1
guidesymcheck> mean and sd:         0.4131671258        0.2845080011 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.2996835811        2.1140351335       -2.3392563821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58445 E=    -118.989221675695     steps=  106 RMS= 0.77635E-02 Markov E=    -120.141959449097     t=     3524.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58446 E=    -120.202264045711     steps=   65 RMS= 0.66831E-02 Markov E=    -120.141959449097     t=     3524.2
guidesymopt> initial guidesym value for identity orientation=    -20.32783257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89179299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.33876075     iterations=    12 aa    -0.853500       -0.402014       -0.783105    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33876075     iterations=    14 aa     0.243341         2.29340        0.645426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.08670128     iterations=    17 aa      1.03353        0.979711         2.59368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70539726     iterations=    27 aa     -1.18961        -1.77727        0.234424    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.33876075     iterations=    12 aa    -0.180085       -0.940110        0.961701    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70539726     iterations=    24 aa    -0.842124         1.13397         2.52312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08670128     iterations=     7 aa      1.04253        0.948239         2.56062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69860798     iterations=     7 aa    -0.147627        0.695865       -0.489951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08670128     iterations=    16 aa     0.951920       -0.361758        0.630388    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24574292     iterations=     6 aa     0.470003         1.74442        -2.39955    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33876075     iterations=    17 aa    -0.885006       -0.350842       -0.898989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89416683     iterations=     9 aa    -0.177982E-01     1.10999        -1.56977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69687968     iterations=     9 aa     -2.04251        -1.07599       -0.546567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82772654     iterations=    17 aa      1.16337         2.17656       -0.975062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78806392     iterations=    12 aa      1.55893        -1.55308         1.41383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69687968     iterations=    13 aa    -0.910841        0.835618         2.54378    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.33876075     iterations=    15 aa      2.18933        0.686925       -0.600298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89179299     iterations=    11 aa      2.94729       -0.244107        0.331193    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33876075     iterations=    15 aa    -0.894986       -0.333551       -0.937124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44845026     iterations=    10 aa    -0.143956         2.10513        -2.12124    
guidesymopt> BEST orientation guidesym value     -21.33876075     for aa    -0.8949858557       -0.3335506541       -0.9371238920     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2022640     RMS=    0.6683090475E-02
guidesymcheck> mean and sd:         0.3839693125        0.3259768219 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.4437995702        1.4437995702       -3.5252346631
      50        1.6621239330        1.6621239330       -3.0352256912
guidesymcheck> suggest replacing atom       50 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58447 E=     -120.0286497678 steps=  102 RMS= 0.69948E-02                               t=     3524.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58448 E=     -118.4888953998 steps=   50 RMS= 0.75059E-02                               t=     3524.3
guidesymcheck> mean and sd:         0.3620855141        0.2760902019 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58449 E=    -118.462665301420     steps=  106 RMS= 0.75321E-02 Markov E=    -120.202264045711     t=     3524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58450 E=    -119.595600322099     steps=   74 RMS= 0.58757E-02 Markov E=    -120.202264045711     t=     3524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58451 E=    -119.591751690146     steps=  144 RMS= 0.68060E-02 Markov E=    -120.202264045711     t=     3524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58452 E=    -119.625648851172     steps=   85 RMS= 0.74121E-02 Markov E=    -120.202264045711     t=     3524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58453 E=    -119.147557718484     steps=   85 RMS= 0.45317E-02 Markov E=    -120.202264045711     t=     3524.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58454 E=    -120.005754241645     steps=   66 RMS= 0.64835E-02 Markov E=    -120.202264045711     t=     3524.6
guidesymopt> initial guidesym value for identity orientation=    -20.43782108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93129327    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70323138     iterations=    16 aa    -0.459548         1.32724        0.957223    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96803066     iterations=    13 aa     0.232759         2.31341        -1.07961    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.59015192     iterations=     7 aa    -0.278063         2.35763        0.882422    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.59015192     iterations=     9 aa     0.921576       -0.969536         2.66123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75777141     iterations=     8 aa    -0.225445        -1.89476        0.287467    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.59015192     iterations=    18 aa      1.99536         1.02888       -0.411786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69067621     iterations=    15 aa     0.184477         1.55051       -0.783153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61647452     iterations=    14 aa    -0.752072         1.60238        -1.60304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93129327     iterations=    10 aa     0.475803         3.31240        0.323072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80245245     iterations=     7 aa     -1.02769        -2.36950        -1.32986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79804477     iterations=     9 aa      1.15205       -0.716559        -2.84235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86010010     iterations=     9 aa     -2.58864       -0.721045         1.25899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75514699     iterations=    17 aa      1.66456         1.85694        -1.52416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57743069     iterations=    12 aa      1.14085       -0.827160         1.37047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70323138     iterations=    13 aa     -1.01075         1.15315         1.58247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96803066     iterations=    10 aa     0.997826         1.22544         2.77879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39298885     iterations=     6 aa    -0.602193        -1.94870       -0.598577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47471418     iterations=    11 aa    -0.391414        -2.85868        -1.84926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96803066     iterations=    16 aa     0.890853       -0.534015        0.318279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76117625     iterations=     8 aa     0.299239        0.711832        -1.58107    
guidesymopt> BEST orientation guidesym value     -21.59015192     for aa      1.995364562         1.028884694       -0.4117859920     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0057542     RMS=    0.6483525174E-02
guidesymcheck> mean and sd:         0.3692920300        0.3505270646 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.4453528724        1.4453528724       -3.6632649062
       5        1.5766702808        1.5766702808       -3.8319071604
guidesymcheck> suggest replacing atom        5 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58455 E=     -119.8659805410 steps=  110 RMS= 0.56658E-02                               t=     3524.7
guidesymcheck> suggest replacing atom       45 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58456 E=     -118.6328480168 steps=   82 RMS= 0.54644E-02                               t=     3524.8
guidesymcheck> mean and sd:         0.3663377307        0.3369868755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3934407724        2.5643173018       -2.9048827952
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58457 E=    -118.635259125087     steps=  123 RMS= 0.69055E-02 Markov E=    -120.005754241645     t=     3524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58458 E=    -119.572980212447     steps=  154 RMS= 0.73448E-02 Markov E=    -120.005754241645     t=     3524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58459 E=    -119.454201581164     steps=   79 RMS= 0.77987E-02 Markov E=    -120.005754241645     t=     3525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58460 E=    -119.676800704341     steps=  123 RMS= 0.65216E-02 Markov E=    -120.005754241645     t=     3525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58461 E=    -119.078546342205     steps=  118 RMS= 0.67866E-02 Markov E=    -120.005754241645     t=     3525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58462 E=    -119.897034936352     steps=  120 RMS= 0.61188E-02 Markov E=    -120.005754241645     t=     3525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58463 E=    -118.930395716371     steps=  115 RMS= 0.73327E-02 Markov E=    -120.005754241645     t=     3525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58464 E=    -119.451246854121     steps=   83 RMS= 0.75006E-02 Markov E=    -120.005754241645     t=     3525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58465 E=    -119.935104921441     steps=   96 RMS= 0.78517E-02 Markov E=    -120.005754241645     t=     3525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58466 E=    -120.006116245936     steps=   62 RMS= 0.76922E-02 Markov E=    -120.005754241645     t=     3525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58467 E=    -120.414050035120     steps=  169 RMS= 0.58331E-02 Markov E=    -120.006116245936     t=     3525.5
guidesymopt> initial guidesym value for identity orientation=    -20.82814968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70181380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.54972414     iterations=    11 aa     0.986642        0.111850        -1.38830    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.54972414     iterations=    18 aa     -2.43259        0.221297       -0.971817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97249225     iterations=    11 aa      2.69611       -0.374865        0.218943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97249225     iterations=     7 aa    -0.458469       -0.255612         1.99020    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.54972414     iterations=    16 aa      1.04719       -0.892078        -2.82050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.51845426     iterations=    16 aa    -0.387500        -1.06804        -2.24380    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.70181380     iterations=    11 aa     -2.11688         1.96837         1.47886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80560366     iterations=    10 aa     0.508735         1.65848        -1.22057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.15669793     iterations=     7 aa      1.36571        -1.16059        -1.40685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.54972414     iterations=    18 aa     0.624987        0.658608       -0.961648E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.55614451     iterations=    11 aa      2.07211       -0.676839        0.544291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.15669793     iterations=    25 aa      1.58507        0.174670       -0.180479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97583298     iterations=     7 aa      2.45514         1.64962       -0.333438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.55614451     iterations=    13 aa    -0.234971        -2.30381       -0.996380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.27870237     iterations=    18 aa     -1.66894        -1.43483        0.263687    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.70181380     iterations=    11 aa    -0.761044E-01    -1.04811         1.45205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11932456     iterations=     7 aa     0.250373         1.89252       -0.353537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.54972414     iterations=    11 aa     -2.17299       -0.746423       -0.568820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.54972414     iterations=    11 aa     0.217998E-01    0.977807         1.26908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.55614451     iterations=    13 aa    -0.741501        0.688832        0.632604E-01
guidesymopt> BEST orientation guidesym value     -21.70181380     for aa    -0.7610442477E-01    -1.048106037         1.452046494     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4140500     RMS=    0.5833089270E-02
guidesymcheck> mean and sd:         0.4058149162        0.3333048870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8144144560        1.8144144560       -3.7376103605
guidesymcheck> mean and sd:         0.4055377220        0.3433155870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9529166528        2.3073233865       -3.3911202355
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58468 E=    -120.372661018326     steps=   78 RMS= 0.61554E-02 Markov E=    -120.414050035120     t=     3525.6
guidesymopt> initial guidesym value for identity orientation=    -20.95306185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.87073230    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.64122388     iterations=    12 aa      2.00896         1.98797        -1.28842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09513332     iterations=     8 aa    -0.152787        0.116474E-01    -2.13749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.66766726     iterations=    12 aa     0.229626        -2.43130        0.863839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95414453     iterations=     8 aa      2.90957        -1.04954        0.141062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.66766726     iterations=     9 aa     0.952389        0.354174E-01    -1.41618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.75913133     iterations=    12 aa     -1.07156        0.122474         1.23568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.64122388     iterations=    14 aa    -0.668650       -0.949577        -2.48399    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.75913133     iterations=    15 aa     0.336454         1.15299        -1.91240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98530248     iterations=     9 aa      1.11663        -1.52424         1.10096    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.64122388     iterations=    14 aa     0.326047       -0.810302       -0.665105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.60730868     iterations=    11 aa     0.491931         2.14380       -0.984795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01720048     iterations=    18 aa     -1.79685        0.680740         1.44711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.75913133     iterations=    17 aa    -0.451050        0.913964       -0.583290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06865964     iterations=     4 aa     0.206467         1.91994         1.77954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09513332     iterations=     8 aa     0.767398E-01   -0.134369         2.18733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98530248     iterations=     8 aa     0.288307        -1.74682        0.441562    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98530248     iterations=    11 aa    -0.114985        -1.74710        0.107951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.64122388     iterations=    10 aa      2.49122         1.63812        -1.34398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.64122388     iterations=    10 aa     0.613299       -0.598074        0.113625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83098146     iterations=     8 aa     0.140853        -1.95073        0.114324    
guidesymopt> BEST orientation guidesym value     -21.87073230     for aa     -1.067364885        0.1004420745        -1.562716772     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3726610     RMS=    0.6155379157E-02
guidesymcheck> mean and sd:         0.3839245513        0.3083083690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8199076422        1.8199076422       -3.7405434049
guidesymcheck> mean and sd:         0.3962361375        0.3701940692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.5818785499        3.2696738965       -3.4387132002
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58469 E=    -120.228665052491     steps=  102 RMS= 0.73062E-02 Markov E=    -120.372661018326     t=     3525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58470 E=    -119.740937961218     steps=  101 RMS= 0.79592E-02 Markov E=    -120.372661018326     t=     3525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58471 E=    -119.348192705485     steps=  145 RMS= 0.74997E-02 Markov E=    -120.372661018326     t=     3525.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58472 E=    -120.277394043147     steps=   62 RMS= 0.70635E-02 Markov E=    -120.372661018326     t=     3525.8
guidesymopt> initial guidesym value for identity orientation=    -20.96245336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70193440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.40038858     iterations=    12 aa     -1.55102        -1.64305        0.216643E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97503622     iterations=     7 aa      2.81937         1.32824        0.329345E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.42452515     iterations=    19 aa      1.35273        0.351737         2.11814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79905761     iterations=    14 aa     0.976236         2.50736        0.924525    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.40038858     iterations=    21 aa     -1.83628        -1.32979       -0.199225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97503622     iterations=     7 aa    -0.199863E-01   -0.414057E-01     2.77125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.51571287     iterations=    14 aa     -1.77260        -2.19968        -1.15191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.31512366     iterations=    12 aa     0.104597        -2.58932        0.953200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.51571287     iterations=    10 aa    -0.389807        0.684294       -0.483713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.44173135     iterations=    18 aa     -1.36590         1.68795       -0.237203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97420901     iterations=    10 aa     0.301082E-01   -0.688191        0.955392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05805409     iterations=    15 aa     0.705657        -1.35052        0.421197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.51571287     iterations=     8 aa      1.33485        -1.95668       -0.168533    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97503622     iterations=     9 aa      2.40799        -1.97095       -0.207486E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.51571287     iterations=    14 aa    -0.819902        0.137438         1.19568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84142573     iterations=    10 aa      1.07979        0.810249        -1.57778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82500224     iterations=     8 aa      1.37281        0.990515         1.35547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.42452515     iterations=    10 aa     -2.11689        -1.74677         1.69156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.51571287     iterations=    14 aa    -0.610380        0.487701        0.235005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.51571287     iterations=     7 aa    -0.855282        0.331145E-01     1.43471    
guidesymopt> BEST orientation guidesym value     -21.70193440     for aa     0.6882165081        -1.099610694         2.468769504     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2773940     RMS=    0.7063480332E-02
guidesymcheck> mean and sd:         0.4096526534        0.3631497596 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.6075985924        1.6075985924       -3.3980106943
      63        2.0518430180        2.0518430180       -3.7505175016
guidesymcheck> suggest replacing atom       63 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58473 E=     -119.4481191280 steps=   85 RMS= 0.78003E-02                               t=     3525.9
guidesymcheck> suggest replacing atom       25 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58474 E=     -119.7270665489 steps=  106 RMS= 0.58431E-02                               t=     3526.0
guidesymcheck> mean and sd:         0.4334124770        0.4203833512 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.9610568329        2.1387818506       -3.5887290888
      13        2.4255796025        3.1916972487       -3.4262293937
guidesymcheck> suggest replacing atom       13 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58475 E=     -120.0761302152 steps=  122 RMS= 0.63466E-02                               t=     3526.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58476 E=     -120.0742771128 steps=  101 RMS= 0.79658E-02                               t=     3526.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58477 E=    -120.075750406472     steps=   58 RMS= 0.50826E-02 Markov E=    -120.277394043147     t=     3526.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58478 E=    -119.619331684010     steps=   85 RMS= 0.59331E-02 Markov E=    -120.277394043147     t=     3526.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58479 E=    -120.410361228019     steps=   88 RMS= 0.61821E-02 Markov E=    -120.277394043147     t=     3526.2
guidesymopt> initial guidesym value for identity orientation=    -20.37717135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11937755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57123153     iterations=     8 aa     0.216091         1.97210       -0.148767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38512194     iterations=    11 aa     0.327338        -1.14507         2.00774    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38512194     iterations=    14 aa    -0.947440       -0.327161       -0.746504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10199367     iterations=    13 aa     0.331655        0.847283        0.709469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46516703     iterations=    10 aa      2.58717        -1.94413        0.229758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51420158     iterations=     7 aa     -1.28214        -1.05313       -0.986731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11937755     iterations=    10 aa     -1.23881        -2.32131        -1.32651    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38512194     iterations=     7 aa     0.725710        -1.13585         2.50012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16280486     iterations=    10 aa      2.84560         1.23985        -1.36710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10199367     iterations=    12 aa     -1.99148         2.07755        -1.36925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14502590     iterations=    24 aa      1.28041        0.290207         2.18453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44338936     iterations=     7 aa      1.19318        -1.48213       -0.960377    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11937755     iterations=    10 aa      2.29511        0.878913         1.11210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75077611     iterations=     7 aa      2.19906       -0.231659         1.23859    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46790529     iterations=     8 aa     0.433029         2.45251         1.68614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57446425     iterations=    10 aa    -0.298888        0.258028       -0.617343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52371652     iterations=    12 aa     -1.85716        -2.66135       -0.117541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55648818     iterations=     7 aa    -0.982154        -2.32614       -0.221115E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11937755     iterations=     7 aa      1.62918        -1.46229       -0.309026E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29192441     iterations=    10 aa      1.23588         1.61047        -1.99006    
guidesymopt> BEST orientation guidesym value     -21.38512194     for aa    -0.9474403938       -0.3271608645       -0.7465041659     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4103612     RMS=    0.6182148882E-02
guidesymcheck> mean and sd:         0.4039355791        0.3679847504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.3703278079        2.3703278079       -3.7013567730
guidesymcheck> mean and sd:         0.4284410898        0.4167818932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.7949321748        3.5301736328       -3.4866624962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58480 E=    -120.410927472199     steps=   77 RMS= 0.63517E-02 Markov E=    -120.410361228019     t=     3526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58481 E=    -120.411204201624     steps=   74 RMS= 0.57889E-02 Markov E=    -120.410927472199     t=     3526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58482 E=    -118.996739295430     steps=  115 RMS= 0.79710E-02 Markov E=    -120.411204201624     t=     3526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58483 E=    -118.966887558570     steps=  108 RMS= 0.56584E-02 Markov E=    -120.411204201624     t=     3526.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58484 E=    -118.818637256171     steps=  105 RMS= 0.62942E-02 Markov E=    -120.411204201624     t=     3526.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58485 E=    -120.145866499985     steps=   66 RMS= 0.58499E-02 Markov E=    -120.411204201624     t=     3526.6
guidesymopt> initial guidesym value for identity orientation=    -20.33323619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25285795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09743274     iterations=     8 aa     0.236426        0.867468        0.913795    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91336978     iterations=    10 aa     -2.15918         1.23226       -0.826092    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02310419     iterations=    16 aa     0.941299       -0.626807E-01     1.51125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.15149624     iterations=     8 aa      2.26521        0.448651        0.982828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43011833     iterations=     8 aa      1.37452        -1.30448         1.41417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56208848     iterations=    15 aa    -0.226914        -1.36394         2.42294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12807296     iterations=    15 aa      1.91548        0.949489       -0.938495E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43011833     iterations=     9 aa     -1.29349         1.11234         1.60707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.09743274     iterations=    11 aa      1.01482       -0.325070        -2.08206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.15149624     iterations=    21 aa    -0.497228        0.909789       -0.712618    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25285795     iterations=    10 aa     0.653132        -1.16160         2.40364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91336978     iterations=    13 aa     0.836978        0.450605E-02   -0.648635    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25285795     iterations=    18 aa     -1.06390       -0.610361E-01    -1.23779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15149624     iterations=    12 aa    -0.897339        0.480751        0.342873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41203190     iterations=    18 aa     0.976523        -1.95839         1.59874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09743274     iterations=     9 aa    -0.260865        0.989059         1.87815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15149624     iterations=    23 aa     -1.03779       -0.954529         2.51562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15149624     iterations=     8 aa     0.401338        -2.21069       -0.813424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51463210     iterations=    12 aa    -0.168008        0.155903        -2.35378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54598231     iterations=    15 aa    -0.446798        0.174524        -3.03878    
guidesymopt> BEST orientation guidesym value     -21.25285795     for aa     -1.090967146        0.5246375363E-01    -1.427005008     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1458665     RMS=    0.5849919455E-02
guidesymcheck> mean and sd:         0.4372771918        0.3779615267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.2137279878        2.2137279878       -3.6383132126
guidesymcheck> mean and sd:         0.4494540042        0.4302068285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.9061223607        3.7239849684       -3.6621349540
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58486 E=    -120.053571391974     steps=   83 RMS= 0.66013E-02 Markov E=    -120.145866499985     t=     3526.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.36736121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16000850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41688155     iterations=     6 aa      1.43158        0.173457        -2.73937    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06662518     iterations=    18 aa      2.26787         1.58779        -1.42009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58618962     iterations=     7 aa     0.505676        0.291348         2.05095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57248054     iterations=     9 aa    -0.773097         1.60640         1.17333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06662518     iterations=    19 aa      1.13585        0.821634E-01     1.94132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47044486     iterations=    15 aa     -1.86931        0.418184         1.77515    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19728408     iterations=    14 aa    -0.934778        0.890146         2.83945    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37679711     iterations=    16 aa     0.562999         2.14578        0.649903    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.37679711     iterations=    10 aa      1.85778        -2.05155        -1.50718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59677546     iterations=     7 aa    -0.119168        -1.69594        0.802755E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53754813     iterations=     9 aa      2.10128       -0.495749       -0.329656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57248054     iterations=     9 aa      1.12619        -1.33544         1.61306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59799180     iterations=    11 aa     0.278472         1.83226         1.69938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19728408     iterations=    11 aa    -0.457132        0.974799         2.19633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.32519566     iterations=    17 aa     -1.12145       -0.308846         1.74720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19728408     iterations=    14 aa    -0.361793        -2.33862        0.603015    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91321267     iterations=    10 aa     -1.84664        -1.37814        0.374188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56067937     iterations=     6 aa      1.54701       -0.756352        -2.08467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51159372     iterations=    11 aa    -0.260821E-01    0.777992       -0.174742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89254904     iterations=    11 aa      2.18585       -0.182249         1.27017    
guidesymopt> BEST orientation guidesym value     -21.37679711     for aa      1.857778515        -2.051553158        -1.507178552     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0535714     RMS=    0.6601310872E-02
guidesymcheck> mean and sd:         0.3822119938        0.2157065677 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4311329229        0.3284122263 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.4781112595        1.9866245073       -3.7113290020
      63        1.8045045149        2.2952955347       -3.6611866321
guidesymcheck> suggest replacing atom       63 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58487 E=     -119.5385841596 steps=  138 RMS= 0.65477E-02                               t=     3526.8
guidesymcheck> suggest replacing atom       25 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58488 E=     -119.8551242624 steps=  146 RMS= 0.73957E-02                               t=     3526.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58489 E=    -120.262737479638     steps=  136 RMS= 0.55947E-02 Markov E=    -120.053571391974     t=     3527.0
guidesymopt> initial guidesym value for identity orientation=    -20.83024761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84795497    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91620398     iterations=    11 aa     -1.65793        -1.84870        -1.38315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70149968     iterations=     8 aa     0.612954        -1.36168       -0.802075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62241817     iterations=    10 aa    -0.946412         1.39789        -1.23691    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91620398     iterations=    11 aa      1.17127        -1.72677        0.688189E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56499826     iterations=    12 aa     -1.15014        -1.38286        0.685943    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29314505     iterations=    27 aa     0.669832E-01    0.981691         1.43760    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29314505     iterations=    18 aa     -2.01194         1.90059        -1.32111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06989805     iterations=     8 aa    -0.132065        -1.10470        -1.81057    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29438931     iterations=    11 aa      1.90992        0.964602       -0.640494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20886647     iterations=    16 aa      1.47890         2.44741         1.52255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17266033     iterations=    17 aa     0.918037       -0.652993        0.243134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95236676     iterations=    12 aa      1.18081        -1.77012         1.26827    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43215991     iterations=    13 aa      1.06994        -2.69032        -1.77280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20886647     iterations=    15 aa      2.26688        0.101652        0.775453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17266033     iterations=    13 aa     0.481267        -1.04332       -0.684133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20886647     iterations=    12 aa      2.27649        0.228544        0.832736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29314505     iterations=    17 aa     -1.23268        -1.89883        0.286957    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43215991     iterations=    19 aa     0.227918        -1.34996         1.95558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56499826     iterations=    10 aa     -1.40311        -1.06428        0.357431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20886647     iterations=    11 aa     -1.07126       -0.545944         2.02049    
guidesymopt> BEST orientation guidesym value     -21.43215991     for aa      1.069941200        -2.690318887        -1.772796606     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2627375     RMS=    0.5594730595E-02
guidesymcheck> mean and sd:         0.4136830037        0.3350719489 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4695980422        0.4383611955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.4457133125        3.0356088425       -3.5131666922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58490 E=    -120.231753547489     steps=   71 RMS= 0.78896E-02 Markov E=    -120.262737479638     t=     3527.0
guidesymopt> initial guidesym value for identity orientation=    -20.64532662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20632402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59763469     iterations=     6 aa      1.88411        0.844430E-01    -2.21546    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24474178     iterations=    13 aa      2.09762       -0.170142       -0.852841    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24474178     iterations=    24 aa      1.01595         1.77277        0.575877    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79261962     iterations=    10 aa    -0.195072       -0.282767         2.24177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72703971     iterations=     9 aa     0.618714         2.78925       -0.293510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83673321     iterations=    11 aa      1.63700         1.24331       -0.900737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59812937     iterations=    12 aa    -0.596798        -1.19262         2.02506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60203328     iterations=    10 aa     -1.51191       -0.684862        0.675324E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24474178     iterations=     7 aa      1.12298         1.69150        0.493666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74921189     iterations=     9 aa      2.43077        0.753099         1.94721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20632402     iterations=     8 aa    -0.786596        0.274891        0.776291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79261962     iterations=    14 aa     0.122977        -3.05578       -0.415061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96345672     iterations=    13 aa      2.33120        -1.85838         1.54670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69933279     iterations=    15 aa     0.247326       -0.229975        -2.30147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79672601     iterations=     9 aa     0.224240        -2.35841        -2.17682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63507760     iterations=     7 aa     0.470805        -1.77629        -1.98757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90914459     iterations=    15 aa     0.908742        0.600309       -0.423137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71560328     iterations=     8 aa     -2.32154        0.207619E-01   -0.323696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59763469     iterations=    11 aa     0.243516        -1.73924        0.360206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54662807     iterations=     7 aa     0.346866        -2.33233        -1.67629    
guidesymopt> BEST orientation guidesym value     -21.24474178     for aa      1.015946231         1.772768573        0.5758767630     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2317535     RMS=    0.7889566464E-02
guidesymcheck> mean and sd:         0.4537718500        0.4080398562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8094834708        1.8094834708       -3.1475621284
guidesymcheck> mean and sd:         0.4765097592        0.4686578883 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.9207964385        2.8704919669       -3.4487479223
      58        2.3641730622        3.2692329772       -3.5106033131
guidesymcheck> suggest replacing atom       58 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58491 E=     -119.3411955380 steps=   53 RMS= 0.65257E-02                               t=     3527.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58492 E=     -118.9354613151 steps=   62 RMS= 0.58639E-02                               t=     3527.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58493 E=    -118.524329847655     steps=   71 RMS= 0.77646E-02 Markov E=    -120.231753547489     t=     3527.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58494 E=    -119.616986224319     steps=  133 RMS= 0.63791E-02 Markov E=    -120.231753547489     t=     3527.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58495 E=    -119.482175090015     steps=  192 RMS= 0.61365E-02 Markov E=    -120.231753547489     t=     3527.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58496 E=    -120.347234580509     steps=   54 RMS= 0.68674E-02 Markov E=    -120.231753547489     t=     3527.4
guidesymopt> initial guidesym value for identity orientation=    -20.51298814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20358300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08509795     iterations=    27 aa    -0.202891E-01    0.935029         1.22756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50792086     iterations=    11 aa     -1.39366       -0.175878        0.845908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20358300     iterations=    18 aa     -1.80850        -1.78368         1.46258    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11144612     iterations=    28 aa      1.37431         2.75176         1.33414    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21373548     iterations=     7 aa     -1.34993         2.30670         1.24432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20358300     iterations=     8 aa     0.802774         2.37309        -1.42584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70986386     iterations=     8 aa     -1.49369       -0.650043        0.565673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81398746     iterations=    11 aa     0.742013E-01    0.305133         1.73405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20358300     iterations=    17 aa    -0.466114         2.16985       -0.914455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58579484     iterations=    14 aa     -1.66080        0.896392        -2.06679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11144612     iterations=    16 aa     0.693669        -2.25998       -0.554220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72314013     iterations=     8 aa     -1.44840        -1.00278        -1.39126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84452251     iterations=    15 aa     -1.76900        0.478197         1.64065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07884062     iterations=    13 aa     0.533705         2.41388       -0.740224    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27195822     iterations=    12 aa     -1.20245        0.425901        -1.66438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56421836     iterations=     7 aa    -0.624700        -1.24762         2.11199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11144612     iterations=    16 aa     0.577747        -2.30614       -0.604193    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73789512     iterations=    11 aa    -0.303240       -0.124308         1.07487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08509795     iterations=    15 aa     0.873690        0.301931        -1.12138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60383067     iterations=    10 aa      1.64484         2.35534        0.789710E-01
guidesymopt> BEST orientation guidesym value     -21.27195822     for aa     -1.202449589        0.4259009816        -1.664378654     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3472346     RMS=    0.6867350221E-02
guidesymcheck> mean and sd:         0.4376918970        0.4171502202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3594988463        2.3594988463       -3.5484316449
guidesymcheck> mean and sd:         0.4555104295        0.4084638526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.9272646169        2.4741141942       -3.1142246388
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58497 E=    -119.685685579319     steps=  108 RMS= 0.70463E-02 Markov E=    -120.347234580509     t=     3527.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58498 E=    -120.349780424518     steps=   78 RMS= 0.70340E-02 Markov E=    -120.347234580509     t=     3527.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58499 E=    -119.515089480249     steps=   91 RMS= 0.66946E-02 Markov E=    -120.349780424518     t=     3527.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58500 E=    -119.463950027677     steps=  104 RMS= 0.70310E-02 Markov E=    -120.349780424518     t=     3527.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58501 E=    -118.895024874988     steps=  139 RMS= 0.78821E-02 Markov E=    -120.349780424518     t=     3527.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58502 E=    -119.896351217877     steps=   59 RMS= 0.65091E-02 Markov E=    -120.349780424518     t=     3527.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58503 E=    -120.169328655436     steps=   81 RMS= 0.67044E-02 Markov E=    -120.349780424518     t=     3527.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58504 E=    -120.033096292520     steps=   64 RMS= 0.76277E-02 Markov E=    -120.349780424518     t=     3527.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58505 E=    -117.922566425122     steps=   88 RMS= 0.56124E-02 Markov E=    -120.349780424518     t=     3527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58506 E=    -119.764276225309     steps=   84 RMS= 0.62477E-02 Markov E=    -120.349780424518     t=     3527.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58507 E=    -120.350366659771     steps=   68 RMS= 0.69490E-02 Markov E=    -120.349780424518     t=     3528.0
guidesymopt> initial guidesym value for identity orientation=    -20.43589660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17672894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09546789     iterations=     8 aa      2.41571        0.122882        0.759990    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17672894     iterations=    11 aa      1.05215       -0.266619        0.606479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09412811     iterations=    13 aa    -0.434314        -2.27138        0.465507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68701575     iterations=     7 aa     -1.11788         1.90367        -1.00293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12105891     iterations=    16 aa     0.483020         2.06138        0.373094    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17672894     iterations=    13 aa     0.922202         1.25104         2.62898    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12105891     iterations=    20 aa      2.30918        0.162125        -1.09401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72644758     iterations=     5 aa      1.48314         2.59945        0.430603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56894355     iterations=    10 aa     0.485359E-01    -1.57596         1.21847    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09546789     iterations=    19 aa      2.15918       -0.835221        0.354816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16828458     iterations=    25 aa     -3.04813         1.12267         1.37385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80913122     iterations=    12 aa      1.97951       -0.148211         1.87641    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17672894     iterations=    13 aa     0.959715       -0.471671        0.230438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91312082     iterations=     9 aa     -2.45354        0.481831        0.157436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72644758     iterations=     8 aa      2.60989         1.19256        0.235133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09412811     iterations=    10 aa    -0.718787        0.908069         2.39485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09546789     iterations=     9 aa      2.18205         1.59558         1.19619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57698853     iterations=    13 aa     0.268591       -0.311945         2.97779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09412811     iterations=     9 aa     -2.02481        -1.11201       -0.452759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70406449     iterations=    12 aa     0.792502         1.63738         1.63657    
guidesymopt> BEST orientation guidesym value     -21.17672894     for aa     0.9597146756       -0.4716714946        0.2304379085     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3503667     RMS=    0.6949026865E-02
guidesymcheck> mean and sd:         0.4914123267        0.4144999418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4580645143        0.3759852977 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.6626146480        2.5630594375       -3.6470058175
       7        1.7456029329        3.1188994670       -3.3852358453
guidesymcheck> suggest replacing atom        7 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58508 E=     -119.6138458065 steps=   77 RMS= 0.67646E-02                               t=     3528.1
guidesymcheck> suggest replacing atom       49 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58509 E=     -119.3108117277 steps=   73 RMS= 0.72869E-02                               t=     3528.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58510 E=    -119.076903369201     steps=   76 RMS= 0.74230E-02 Markov E=    -120.350366659771     t=     3528.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58511 E=    -119.876932285811     steps=   69 RMS= 0.70117E-02 Markov E=    -120.350366659771     t=     3528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58512 E=    -120.027053230687     steps=   97 RMS= 0.55030E-02 Markov E=    -120.350366659771     t=     3528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58513 E=    -119.859804749757     steps=  141 RMS= 0.61342E-02 Markov E=    -120.350366659771     t=     3528.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58514 E=    -119.763334291162     steps=  103 RMS= 0.63363E-02 Markov E=    -120.350366659771     t=     3528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58515 E=    -120.362497095726     steps=   80 RMS= 0.67247E-02 Markov E=    -120.350366659771     t=     3528.4
guidesymopt> initial guidesym value for identity orientation=    -20.22430301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08020352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56539807     iterations=     7 aa      1.35676       -0.178143         1.58977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47565165     iterations=     8 aa     0.575413         1.67934       -0.818733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41911950     iterations=    14 aa      2.30134        0.470778         2.21217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47565165     iterations=     6 aa     0.826850        -1.21014        0.612168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45756733     iterations=    18 aa      1.01893        -1.31453        -1.47437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40267431     iterations=     7 aa      1.16341         1.93701         1.78919    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40267431     iterations=     8 aa    -0.540178         1.42295        -1.44289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80199780     iterations=     9 aa     0.864251        0.936027         2.59733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88458593     iterations=    10 aa      2.41774       -0.522274E-01    0.718489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92870739     iterations=    12 aa    -0.422591         2.40956         1.07953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45756733     iterations=    23 aa    -0.880734         1.77545        -1.61984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60054637     iterations=    11 aa     -1.75990        -1.82339        -1.50787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94838144     iterations=    13 aa     -1.00384         1.17865        -2.48245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94838144     iterations=     8 aa      1.89943        -1.49849        -1.41860    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08020352     iterations=    12 aa      1.12015         1.83003        0.372666E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82880202     iterations=     7 aa     0.806898         2.37203        -1.42448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92870739     iterations=    12 aa     -1.04668        0.115580        -1.49795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33353842     iterations=    12 aa    -0.147375        -1.89265         1.51100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50890909     iterations=    17 aa     -2.86669        0.488968       -0.235559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47565165     iterations=    15 aa      2.11835        0.765491        -1.95473    
guidesymopt> BEST orientation guidesym value     -21.08020352     for aa     0.9735552464       -0.9490197116         2.454313772     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3624971     RMS=    0.6724687983E-02
guidesymcheck> mean and sd:         0.4472426796        0.3974258310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.3034669587        2.3034669587       -3.9287071413
guidesymcheck> mean and sd:         0.4286706532        0.3199088711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58516 E=    -118.999983554319     steps=   90 RMS= 0.72042E-02 Markov E=    -120.362497095726     t=     3528.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58517 E=    -119.755995331294     steps=   77 RMS= 0.56646E-02 Markov E=    -120.362497095726     t=     3528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58518 E=    -120.114458129665     steps=  109 RMS= 0.74992E-02 Markov E=    -120.362497095726     t=     3528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58519 E=    -119.261072156285     steps=  149 RMS= 0.63840E-02 Markov E=    -120.362497095726     t=     3528.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58520 E=    -119.514711064030     steps=  166 RMS= 0.60365E-02 Markov E=    -120.362497095726     t=     3528.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58521 E=    -119.633547934370     steps=   94 RMS= 0.74246E-02 Markov E=    -120.362497095726     t=     3528.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58522 E=    -119.946427274002     steps=  126 RMS= 0.56918E-02 Markov E=    -120.362497095726     t=     3529.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58523 E=    -119.677481042462     steps=  128 RMS= 0.66936E-02 Markov E=    -120.362497095726     t=     3529.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58524 E=    -119.911396518053     steps=   84 RMS= 0.46439E-02 Markov E=    -120.362497095726     t=     3529.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58525 E=    -119.533441700393     steps=  115 RMS= 0.59246E-02 Markov E=    -120.362497095726     t=     3529.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58526 E=    -119.087202533722     steps=  111 RMS= 0.69849E-02 Markov E=    -120.362497095726     t=     3529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58527 E=    -120.189767056516     steps=  114 RMS= 0.59014E-02 Markov E=    -120.362497095726     t=     3529.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58528 E=    -119.729226645030     steps=  155 RMS= 0.70175E-02 Markov E=    -120.362497095726     t=     3529.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58529 E=    -118.891888049260     steps=   78 RMS= 0.69721E-02 Markov E=    -120.362497095726     t=     3529.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58530 E=    -120.362481708521     steps=   76 RMS= 0.61124E-02 Markov E=    -120.362497095726     t=     3529.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58531 E=    -120.362574088913     steps=   60 RMS= 0.52456E-02 Markov E=    -120.362481708521     t=     3529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58532 E=    -120.361803848200     steps=  111 RMS= 0.63632E-02 Markov E=    -120.362574088913     t=     3529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58533 E=    -120.362038909008     steps=   62 RMS= 0.78497E-02 Markov E=    -120.361803848200     t=     3529.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58534 E=    -119.695957003544     steps=  127 RMS= 0.71810E-02 Markov E=    -120.362038909008     t=     3529.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58535 E=    -118.873007450559     steps=  121 RMS= 0.58929E-02 Markov E=    -120.362038909008     t=     3529.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58536 E=    -119.557528967942     steps=  100 RMS= 0.71328E-02 Markov E=    -120.362038909008     t=     3529.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58537 E=    -118.703684471650     steps=   94 RMS= 0.76693E-02 Markov E=    -120.362038909008     t=     3529.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58538 E=    -119.419757507235     steps=   74 RMS= 0.69150E-02 Markov E=    -120.362038909008     t=     3529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58539 E=    -118.627979716795     steps=  105 RMS= 0.74681E-02 Markov E=    -120.362038909008     t=     3529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58540 E=    -119.574410147454     steps=   79 RMS= 0.65722E-02 Markov E=    -120.362038909008     t=     3530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58541 E=    -118.343590923030     steps=  123 RMS= 0.64330E-02 Markov E=    -120.362038909008     t=     3530.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58542 E=    -119.211787680615     steps=   72 RMS= 0.61017E-02 Markov E=    -120.362038909008     t=     3530.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58543 E=    -118.760312739935     steps=   94 RMS= 0.78803E-02 Markov E=    -120.362038909008     t=     3530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58544 E=    -119.756098016882     steps=  110 RMS= 0.58842E-02 Markov E=    -120.362038909008     t=     3530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58545 E=    -119.269689049765     steps=   99 RMS= 0.68711E-02 Markov E=    -120.362038909008     t=     3530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58546 E=    -120.362541222255     steps=   81 RMS= 0.56718E-02 Markov E=    -120.362038909008     t=     3530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58547 E=    -118.696262572239     steps=   61 RMS= 0.65886E-02 Markov E=    -120.362541222255     t=     3530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58548 E=    -120.361959487538     steps=   63 RMS= 0.75083E-02 Markov E=    -120.362541222255     t=     3530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58549 E=    -119.979064340866     steps=   97 RMS= 0.70494E-02 Markov E=    -120.361959487538     t=     3530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58550 E=    -119.677994033436     steps=   99 RMS= 0.76067E-02 Markov E=    -120.361959487538     t=     3530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58551 E=    -120.090073469176     steps=   72 RMS= 0.57183E-02 Markov E=    -120.361959487538     t=     3530.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58552 E=    -118.969413064017     steps=  103 RMS= 0.65132E-02 Markov E=    -120.361959487538     t=     3530.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58553 E=    -118.810253690936     steps=  112 RMS= 0.65361E-02 Markov E=    -120.361959487538     t=     3530.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58554 E=    -120.267938417949     steps=   75 RMS= 0.75091E-02 Markov E=    -120.361959487538     t=     3530.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58555 E=    -120.517923418556     steps=   64 RMS= 0.76257E-02 Markov E=    -120.361959487538     t=     3530.8
guidesymopt> initial guidesym value for identity orientation=    -20.34651416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36190206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84013279     iterations=    20 aa      2.04205        0.842853       -0.700340    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89656074     iterations=    20 aa      2.22045        0.450438       -0.604681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71966560     iterations=     9 aa     -1.14364         2.03825       -0.756841E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37179070     iterations=    13 aa     -1.39768         2.05063        0.676757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30771926     iterations=     7 aa     -2.27462        -1.09461        0.527785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49206354     iterations=    11 aa     -2.48156        0.190121        -1.00855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72160016     iterations=     9 aa     -2.21361       -0.612615         1.01018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11448677     iterations=    10 aa     -1.57416        -1.25511        0.726898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43409260     iterations=     6 aa     0.587512        0.327253         1.76831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49206354     iterations=     8 aa    -0.576958        -2.20949        0.398093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71966560     iterations=     8 aa      2.14392         1.81629        -1.18940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40633800     iterations=    18 aa    -0.419402         1.45088        0.212558    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89656074     iterations=    14 aa    -0.777359       -0.541651       -0.261312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42006964     iterations=     8 aa      1.47728        -2.72234        0.401097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35987580     iterations=    11 aa     0.417734       -0.862319         1.09580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65292305     iterations=    15 aa    -0.594797        -1.04611        0.729856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35404354     iterations=    12 aa     0.712820        0.103998       -0.625282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26174442     iterations=     9 aa    -0.810500         1.80098        -1.69124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35987580     iterations=    10 aa     -1.30685         1.95909        0.763212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87540618     iterations=    14 aa     0.808047E-01    -2.41256       -0.826128    
guidesymopt> BEST orientation guidesym value     -20.89656074     for aa    -0.7773590024       -0.5416508731       -0.2613117225     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5179234     RMS=    0.7625695331E-02
guidesymcheck> mean and sd:         0.4636921157        0.3352902743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6072686032        1.6072686032       -3.5410490596
guidesymcheck> mean and sd:         0.4576516207        0.3608987652 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6532094193        2.6826881406       -3.0221662007
      13        1.9355946927        2.7453463312       -3.8205312400
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58556 E=     -119.0985151962 steps=   76 RMS= 0.79517E-02                               t=     3530.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58557 E=     -119.4193562495 steps=   44 RMS= 0.65288E-02                               t=     3530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58558 E=    -120.188276752676     steps=  121 RMS= 0.60627E-02 Markov E=    -120.517923418556     t=     3530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58559 E=    -120.518316786756     steps=   95 RMS= 0.58668E-02 Markov E=    -120.517923418556     t=     3531.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58560 E=    -119.427413790560     steps=  154 RMS= 0.64266E-02 Markov E=    -120.518316786756     t=     3531.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58561 E=    -119.540228125113     steps=   88 RMS= 0.73684E-02 Markov E=    -120.518316786756     t=     3531.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58562 E=    -118.557254403695     steps=  100 RMS= 0.57155E-02 Markov E=    -120.518316786756     t=     3531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58563 E=    -120.518077019128     steps=   74 RMS= 0.70191E-02 Markov E=    -120.518316786756     t=     3531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58564 E=    -119.861391490973     steps=   86 RMS= 0.65217E-02 Markov E=    -120.518077019128     t=     3531.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58565 E=    -119.357084910810     steps=   75 RMS= 0.66010E-02 Markov E=    -120.518077019128     t=     3531.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58566 E=    -119.412203423144     steps=  127 RMS= 0.68313E-02 Markov E=    -120.518077019128     t=     3531.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58567 E=    -119.288022067879     steps=   76 RMS= 0.64210E-02 Markov E=    -120.518077019128     t=     3531.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58568 E=    -120.517497419849     steps=   75 RMS= 0.70462E-02 Markov E=    -120.518077019128     t=     3531.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58569 E=    -118.705110632335     steps=   98 RMS= 0.66113E-02 Markov E=    -120.517497419849     t=     3531.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58570 E=    -119.969721230401     steps=   88 RMS= 0.67915E-02 Markov E=    -120.517497419849     t=     3531.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58571 E=    -120.295701367918     steps=  130 RMS= 0.63602E-02 Markov E=    -120.517497419849     t=     3531.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58572 E=    -120.517962553994     steps=   53 RMS= 0.77320E-02 Markov E=    -120.517497419849     t=     3531.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58573 E=    -119.983008737289     steps=   81 RMS= 0.70131E-02 Markov E=    -120.517962553994     t=     3531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58574 E=    -120.518550008269     steps=   56 RMS= 0.71649E-02 Markov E=    -120.517962553994     t=     3531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58575 E=    -119.834453061948     steps=  122 RMS= 0.61382E-02 Markov E=    -120.518550008269     t=     3531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58576 E=    -119.908191046530     steps=  134 RMS= 0.69938E-02 Markov E=    -120.518550008269     t=     3531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58577 E=    -119.702160055866     steps=   79 RMS= 0.78511E-02 Markov E=    -120.518550008269     t=     3532.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58578 E=    -120.507913683652     steps=   71 RMS= 0.65730E-02 Markov E=    -120.518550008269     t=     3532.0
guidesymopt> initial guidesym value for identity orientation=    -20.32982323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36074591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89736654     iterations=    16 aa      2.21810         1.43901         1.20138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52370170     iterations=    10 aa     0.532866       -0.306775       -0.194715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52370170     iterations=     7 aa     0.575046       -0.215918        0.121312    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93884222     iterations=    14 aa    -0.795982       -0.484854       -0.357104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46123309     iterations=    14 aa     -2.59327        -1.29632       -0.128649E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54256639     iterations=    10 aa     -2.68426         1.08769       -0.993317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89736654     iterations=     7 aa     0.723426        -2.20743       -0.564355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38221506     iterations=    31 aa     -1.13856         1.62317        -1.83081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44329548     iterations=    10 aa     0.556174        0.997329        0.352092    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38557566     iterations=     8 aa     0.374405       -0.172831         2.21548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89736654     iterations=    12 aa     0.870132        -2.13672       -0.493636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84101992     iterations=     9 aa    -0.332902         2.20392       -0.932563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18432501     iterations=    14 aa     -1.74067       -0.159966         1.11733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56611787     iterations=    15 aa     0.629205        0.628043       -0.276938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23260929     iterations=     9 aa     0.264044         2.05016        -2.17292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46123309     iterations=     9 aa     0.253785       -0.130998        -1.94198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36074591     iterations=    16 aa     0.499098E-01   -0.407964E-01     2.94654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89934237     iterations=    22 aa      2.41632       -0.509286        -1.31275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77000244     iterations=    17 aa    -0.562888E-01    -1.27786         1.61107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89934237     iterations=    15 aa     0.545195        -1.09073         1.83985    
guidesymopt> BEST orientation guidesym value     -20.93884222     for aa    -0.7959821007       -0.4848539522       -0.3571041446     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5079137     RMS=    0.6573047287E-02
guidesymcheck> mean and sd:         0.4682533080        0.3495104849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8702107681        1.8702107681       -3.5478111132
guidesymcheck> mean and sd:         0.4630078182        0.3722226297 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.0206171764        2.7183877017       -3.8523914128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58579 E=    -120.508785228161     steps=   60 RMS= 0.45170E-02 Markov E=    -120.507913683652     t=     3532.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58580 E=    -119.800059545192     steps=   75 RMS= 0.74069E-02 Markov E=    -120.508785228161     t=     3532.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58581 E=    -119.687923683121     steps=  116 RMS= 0.75566E-02 Markov E=    -120.508785228161     t=     3532.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58582 E=    -119.915155352593     steps=   85 RMS= 0.77309E-02 Markov E=    -120.508785228161     t=     3532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58583 E=    -120.508616314318     steps=  122 RMS= 0.67733E-02 Markov E=    -120.508785228161     t=     3532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58584 E=    -120.026929070506     steps=  138 RMS= 0.61792E-02 Markov E=    -120.508616314318     t=     3532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58585 E=    -117.922234296378     steps=   88 RMS= 0.76215E-02 Markov E=    -120.508616314318     t=     3532.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58586 E=    -117.703506508119     steps=  125 RMS= 0.69957E-02 Markov E=    -120.508616314318     t=     3532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58587 E=    -120.202301413890     steps=   55 RMS= 0.66873E-02 Markov E=    -120.508616314318     t=     3532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58588 E=    -120.232057322073     steps=   82 RMS= 0.77488E-02 Markov E=    -120.508616314318     t=     3532.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58589 E=    -120.062053534426     steps=   96 RMS= 0.77666E-02 Markov E=    -120.508616314318     t=     3532.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58590 E=    -118.573622648884     steps=  176 RMS= 0.74845E-02 Markov E=    -120.508616314318     t=     3532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58591 E=    -119.978084380575     steps=   89 RMS= 0.57505E-02 Markov E=    -120.508616314318     t=     3532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58592 E=    -119.846500570572     steps=   91 RMS= 0.72892E-02 Markov E=    -120.508616314318     t=     3532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58593 E=    -120.518365493267     steps=   69 RMS= 0.41615E-02 Markov E=    -120.508616314318     t=     3532.9
guidesymopt> initial guidesym value for identity orientation=    -20.26511258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86189747    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32606669     iterations=    11 aa      1.82943       -0.897094         1.65018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53537707     iterations=    10 aa     0.503561       -0.323870       -0.257564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38860394     iterations=    13 aa     -1.82932        0.383222         1.85540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38134063     iterations=    28 aa     -1.60843       -0.875654E-01   -0.288339E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38134063     iterations=    20 aa     -1.39463         1.00880        -1.06446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15780947     iterations=     5 aa    -0.209081        -2.41150         1.62649    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74950539     iterations=    18 aa     -1.09674       -0.300607       -0.608582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11272308     iterations=    13 aa     0.572897         1.87291        -1.94020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38860394     iterations=    17 aa      1.55727        0.967366        -1.77932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15780947     iterations=     7 aa     -1.93422       -0.147954       -0.496380E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35770042     iterations=     7 aa     0.590585       -0.497550        -1.22746    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89303063     iterations=    27 aa     -1.30224        0.646184        -2.58165    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89303063     iterations=    16 aa    -0.536459       -0.868967        0.182819E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89303063     iterations=    12 aa    -0.979788         2.14097         1.10428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38860394     iterations=    14 aa    -0.446301         1.45230        0.242736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53291013     iterations=    12 aa     -1.73409         2.62036        -1.41172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23108271     iterations=     7 aa      1.96928       -0.611589       -0.261871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58901743     iterations=     9 aa     -2.50394        -1.17835         1.14502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79440538     iterations=    15 aa      1.11670        0.672572         2.08147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11272308     iterations=     9 aa      1.66217       -0.453419E-01    0.831133    
guidesymopt> BEST orientation guidesym value     -20.89303063     for aa     -1.302235161        0.6461843134        -2.581654988     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5183655     RMS=    0.4161546084E-02
guidesymcheck> mean and sd:         0.4384615983        0.3658811295 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6478711473        1.6478711473       -3.8139141205
      63        1.7762638823        1.7762638823       -3.5358063641
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58594 E=     -119.2840800127 steps=   94 RMS= 0.70878E-02                               t=     3533.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58595 E=     -120.5179081808 steps=   40 RMS= 0.68537E-02                               t=     3533.1
guidesymcheck> mean and sd:         0.4533540050        0.3647253333 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58596 E=    -120.331500839933     steps=  105 RMS= 0.75361E-02 Markov E=    -120.518365493267     t=     3533.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.50711947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71021033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11505713     iterations=    10 aa    -0.349920        0.869678       -0.959223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45837357     iterations=    11 aa     0.744910       -0.489808E-01   -0.677931E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44388457     iterations=     7 aa      2.01858        0.479869        0.383499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67663769     iterations=     8 aa     -2.01902       -0.637436       -0.661432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07426634     iterations=     9 aa    -0.702058         2.38832         1.13013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40743286     iterations=    10 aa     -2.11826        -1.13777        -1.03628    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16590530     iterations=    12 aa    -0.956137       -0.503470       -0.975168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53315135     iterations=    10 aa      2.75450        0.878248        0.363240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87288966     iterations=    18 aa     -1.62114         1.65900        0.148907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38097302     iterations=    10 aa      1.08297        0.380461         1.03503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62028105     iterations=     7 aa      1.22055         1.10604         1.02718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65153847     iterations=     9 aa      1.87939       -0.290445         1.71664    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05929493     iterations=    21 aa    -0.397480        -1.06490         1.08242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55207392     iterations=     7 aa     0.213428         1.69684         1.52682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96746378     iterations=    16 aa     0.240334        -1.10634        -1.34413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53315135     iterations=    14 aa      1.42458        -2.45614       -0.242828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65153847     iterations=    15 aa      1.96228       -0.109677         1.84253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11505713     iterations=    16 aa    -0.932704       -0.819340         2.53383    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.16590530     iterations=     9 aa     -1.13084       -0.218316        -1.49932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56582444     iterations=    10 aa     0.453787E-01   -0.332443        0.185795    
guidesymopt> BEST orientation guidesym value     -21.16590530     for aa    -0.9561370045       -0.5034700126       -0.9751680432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3315008     RMS=    0.7536139923E-02
guidesymcheck> mean and sd:         0.4262142993        0.3976438303 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.9356820022        1.9356820022       -3.8403793120
      58        2.1333792231        2.1333792231       -3.6405966523
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58597 E=     -119.4056298586 steps=   99 RMS= 0.73340E-02                               t=     3533.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58598 E=     -118.7522114963 steps=   79 RMS= 0.71743E-02                               t=     3533.3
guidesymcheck> mean and sd:         0.4581655823        0.4471383681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.8823270344        5.0157062575       -3.6011853633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58599 E=    -118.703460129207     steps=  144 RMS= 0.56865E-02 Markov E=    -120.331500839933     t=     3533.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58600 E=    -119.803021502477     steps=   70 RMS= 0.78701E-02 Markov E=    -120.331500839933     t=     3533.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58601 E=    -120.331182175690     steps=   69 RMS= 0.64685E-02 Markov E=    -120.331500839933     t=     3533.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58602 E=    -120.331249165865     steps=   87 RMS= 0.69105E-02 Markov E=    -120.331182175690     t=     3533.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58603 E=    -120.023628180895     steps=   63 RMS= 0.74909E-02 Markov E=    -120.331249165865     t=     3533.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58604 E=    -119.940220208611     steps=  108 RMS= 0.65492E-02 Markov E=    -120.331249165865     t=     3533.6
guidesymopt> initial guidesym value for identity orientation=    -20.70776813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08610244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76622375     iterations=    11 aa    -0.176676       -0.336834         2.75062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04560374     iterations=    14 aa     -1.60224        -1.46651        0.101104    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09584170     iterations=    14 aa      2.30449        0.332266E-01    0.875332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91952334     iterations=     9 aa      1.03098         2.14491        -1.04372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45768072     iterations=     9 aa     -1.84499        0.813190       -0.762957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97225686     iterations=    21 aa     -2.24404        0.450362        0.631625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05491778     iterations=    15 aa     -1.46454        -2.34297         1.59188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66476850     iterations=    10 aa     0.650675        -1.62302         1.69591    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79581352     iterations=     8 aa      1.50264         1.84814       -0.574039    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09584170     iterations=     8 aa    -0.119247E-01     1.08190        -1.42920    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22806397     iterations=    21 aa      1.82172         1.33211       -0.142979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04560374     iterations=     6 aa     -2.24647        0.910896        -1.10220    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25701425     iterations=     9 aa     -1.01724       -0.131017       -0.926370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57115844     iterations=    11 aa    -0.752671        0.466878        -1.14132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66476850     iterations=     9 aa     0.529922         1.61164        0.581167    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25701425     iterations=    18 aa      1.95729        0.924661       -0.222818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05491778     iterations=     8 aa      1.13103        0.476323         1.79560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91952334     iterations=    13 aa    -0.876976         1.97779       -0.114493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74462269     iterations=     9 aa    -0.449822         1.40686        0.667871    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45768072     iterations=    10 aa     0.424516        -2.55102         1.77860    
guidesymopt> BEST orientation guidesym value     -21.25701425     for aa      1.957285749        0.9246607216       -0.2228176804     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9402202     RMS=    0.6549154041E-02
guidesymcheck> mean and sd:         0.4443727372        0.3335206406 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4679357476        0.3746431804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8821541299        2.4593360413       -3.2691985959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58605 E=    -119.556220354584     steps=  106 RMS= 0.79244E-02 Markov E=    -119.940220208611     t=     3533.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58606 E=    -119.413059045569     steps=  100 RMS= 0.76704E-02 Markov E=    -119.940220208611     t=     3533.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58607 E=    -119.950417409949     steps=   56 RMS= 0.55100E-02 Markov E=    -119.940220208611     t=     3533.8
guidesymopt> initial guidesym value for identity orientation=    -20.61418275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03280262    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00275822     iterations=    12 aa     -1.05043         1.90505       -0.551837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57953145     iterations=    10 aa      1.51314       -0.771381       -0.780203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70909815     iterations=     8 aa     0.351149       -0.191388         2.05261    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25538176     iterations=    24 aa     -1.08740        0.274804        -1.60819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03280262     iterations=    15 aa    -0.358483        0.774281       -0.760714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94095366     iterations=    12 aa      1.16837        -2.12026         1.40675    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63502403     iterations=     8 aa      1.92152       -0.989073        -1.90500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.24967534     iterations=    11 aa    -0.613232       -0.624200        0.515655E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70849947     iterations=    13 aa     -1.31573         1.22552        -1.10070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86834598     iterations=     9 aa     0.594447        -1.37365        0.340282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45735689     iterations=     6 aa      1.64533        -1.68313        0.983469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03280262     iterations=    13 aa      2.42439       -0.281466E-01    0.706522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95925393     iterations=     7 aa     -2.76895       -0.783301       -0.762948E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86834598     iterations=     9 aa      1.83389       -0.252924         1.90059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24967534     iterations=    13 aa    -0.967534        0.249372E-01    -1.47363    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25538176     iterations=    13 aa     0.249539E-01     2.35061         1.01159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57450175     iterations=     9 aa    -0.400501         2.76251        -1.15005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94095366     iterations=    10 aa     0.798714        0.760394       -0.131951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70849947     iterations=    14 aa     -1.49007       -0.895930        0.819649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00275822     iterations=    14 aa     0.557310       -0.883712       -0.752860    
guidesymopt> BEST orientation guidesym value     -21.25538176     for aa     -1.087404333        0.2748040593        -1.608187248     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9504174     RMS=    0.5510019269E-02
guidesymcheck> mean and sd:         0.4789595788        0.3691310665 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4581382978        0.3452354432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5235101754        2.4263458434       -3.7814656730
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58608 E=    -119.950952207995     steps=   78 RMS= 0.79701E-02 Markov E=    -119.950417409949     t=     3533.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58609 E=    -118.681317741072     steps=   73 RMS= 0.78263E-02 Markov E=    -119.950952207995     t=     3533.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58610 E=    -118.732702277123     steps=  106 RMS= 0.73345E-02 Markov E=    -119.950952207995     t=     3534.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58611 E=    -118.245484294976     steps=  102 RMS= 0.68995E-02 Markov E=    -119.950952207995     t=     3534.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58612 E=    -120.655122117435     steps=  134 RMS= 0.52379E-02 Markov E=    -119.950952207995     t=     3534.1
guidesymopt> initial guidesym value for identity orientation=    -20.27964365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62133333    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85284066     iterations=    15 aa     0.190471        0.148487        0.406954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17000967     iterations=     9 aa    -0.355329        0.506419         1.77629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45227146     iterations=     8 aa     0.295665         1.85002       -0.428181    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18827472     iterations=    11 aa     0.233840         1.06835        -1.42157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59158999     iterations=    33 aa     -1.05235         1.30147        0.898227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19978746     iterations=    13 aa     -2.69734        0.999059        0.435113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09625969     iterations=    13 aa     -1.71034        -2.06430        -1.19766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81073017     iterations=     7 aa    -0.539751        -1.28827        -2.56344    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97546725     iterations=    11 aa    -0.913336       -0.583776E-01    -1.43632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97546725     iterations=     8 aa    -0.292422       -0.801130        0.734315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09625969     iterations=    28 aa     0.146604        -2.34503       -0.583283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96517293     iterations=     9 aa     -1.20382        -1.71965        0.436392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96517293     iterations=    15 aa     0.264738E-01    -2.29990         1.13443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62133333     iterations=    19 aa      2.13216        0.170942        0.859204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96517293     iterations=    17 aa      2.26420        -1.90879         1.69618    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58572014     iterations=     5 aa      1.67941        0.933723        0.575900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85284066     iterations=    13 aa     0.311710        -3.02305        0.343373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63425043     iterations=    22 aa     0.346220         1.30260        0.811532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18489653     iterations=    14 aa      2.96347        0.441107        0.791667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66492268     iterations=    10 aa     -2.05983        -1.70205         1.76967    
guidesymopt> BEST orientation guidesym value     -21.18827472     for aa     0.2338404415         1.068346403        -1.421567334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6551221     RMS=    0.5237945047E-02
guidesymcheck> mean and sd:         0.3898636979        0.2479301988 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4109343649        0.2773737901 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.3074631601        2.3428383881       -3.7515223291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58613 E=    -118.280991377914     steps=  107 RMS= 0.77170E-02 Markov E=    -120.655122117435     t=     3534.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58614 E=    -119.655722334608     steps=  139 RMS= 0.76608E-02 Markov E=    -120.655122117435     t=     3534.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58615 E=    -118.101877832037     steps=   82 RMS= 0.73280E-02 Markov E=    -120.655122117435     t=     3534.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58616 E=    -120.433366049865     steps=  116 RMS= 0.70846E-02 Markov E=    -120.655122117435     t=     3534.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58617 E=    -120.527105668797     steps=   89 RMS= 0.74653E-02 Markov E=    -120.655122117435     t=     3534.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58618 E=    -119.968364662889     steps=   79 RMS= 0.75619E-02 Markov E=    -120.655122117435     t=     3534.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58619 E=    -120.179630882586     steps=  134 RMS= 0.57694E-02 Markov E=    -120.655122117435     t=     3534.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58620 E=    -121.024231388708     steps=   83 RMS= 0.68974E-02 Markov E=    -120.655122117435     t=     3534.6
guidesymopt> initial guidesym value for identity orientation=    -20.20683356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98718654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89547871     iterations=    22 aa     -1.66157        -1.26013        0.476918E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74754892     iterations=     7 aa      2.73587       -0.733671        -1.06429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47715489     iterations=    12 aa      1.84292       -0.544108        0.477022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58085730     iterations=    11 aa     -2.25328       -0.582181         1.42582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57271428     iterations=     9 aa     0.303019        -1.98060         1.26641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47715489     iterations=    16 aa      1.61520         1.89015         1.78701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74754892     iterations=    11 aa     0.823666       -0.581021         2.59980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32685225     iterations=    10 aa      1.00390         1.47289         1.55108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21999360     iterations=    10 aa     0.515796         2.71702       -0.246017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40353953     iterations=    12 aa     -1.44059         1.01833         1.34119    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98718654     iterations=    14 aa      1.67326         1.47445       -0.109610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08543093     iterations=     8 aa      2.15621       -0.958411         1.53635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56023677     iterations=    10 aa    -0.878997         2.24456        0.394398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89547871     iterations=     8 aa     -1.81419        -1.03160       -0.112653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56023677     iterations=     6 aa     -1.01738       -0.199725        -2.49464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80824488     iterations=    11 aa     -2.12687         2.18659       -0.334228    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98718654     iterations=    14 aa     0.265188        -1.03982         1.83492    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98718654     iterations=    15 aa      1.45503         1.68762        0.402776E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50494185     iterations=    11 aa      1.19013       -0.370306        -2.43819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36025064     iterations=     7 aa    -0.238079        -1.39438       -0.824213E-01
guidesymopt> BEST orientation guidesym value     -20.98718654     for aa      1.673257133         1.474447599       -0.1096098375     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0242314     RMS=    0.6897404710E-02
guidesymcheck> mean and sd:         0.4245083145        0.3007877514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4873659990        1.4873659990       -3.6580001726
guidesymcheck> mean and sd:         0.4403217768        0.3370369032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7859758629        2.4104445803       -3.2563116905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58621 E=    -119.887627521326     steps=   90 RMS= 0.65544E-02 Markov E=    -121.024231388708     t=     3534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58622 E=    -120.194111602610     steps=   66 RMS= 0.78122E-02 Markov E=    -121.024231388708     t=     3534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58623 E=    -119.688319950676     steps=   80 RMS= 0.66901E-02 Markov E=    -121.024231388708     t=     3534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58624 E=    -120.674595845363     steps=   86 RMS= 0.79502E-02 Markov E=    -121.024231388708     t=     3534.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58625 E=    -119.745484830882     steps=   78 RMS= 0.53205E-02 Markov E=    -121.024231388708     t=     3534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58626 E=    -121.037037072209     steps=   58 RMS= 0.74238E-02 Markov E=    -121.024231388708     t=     3534.9
guidesymopt> initial guidesym value for identity orientation=    -20.25511848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95638793    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14932479     iterations=    10 aa      2.41369       -0.320925E-01   -0.848716    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42559721     iterations=    12 aa     -1.73185        0.337729         1.57928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84273126     iterations=    21 aa    -0.207455         1.34695         1.96958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95638793     iterations=    18 aa     -1.00105        0.138966         1.58814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75523230     iterations=     8 aa     -2.92668        0.814046E-01   -0.164262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53721074     iterations=     7 aa     -2.43084        0.625695        -1.61117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75523230     iterations=    13 aa      1.39004        -2.79257        0.371732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61133851     iterations=     9 aa     0.394730        -1.00685       -0.928533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64809555     iterations=    14 aa     0.873953       -0.791377       -0.245706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84273126     iterations=    10 aa      1.05123        0.403238       -0.412572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64809555     iterations=    13 aa     0.723027E-01     2.21181        -1.24636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53721074     iterations=    11 aa    -0.714180        -1.85822        0.404918E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95638793     iterations=    11 aa    -0.690986        -2.31268       -0.884581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49206577     iterations=     9 aa      2.22273        0.930876        0.636177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95638793     iterations=     9 aa    -0.442631        0.781603       -0.110029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53721074     iterations=    19 aa     -1.27427        -1.55410       -0.370987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84273126     iterations=    10 aa    -0.295330         1.36260         2.06939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75523230     iterations=     8 aa     0.219208        0.911434E-01   -0.136055    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74714272     iterations=    17 aa     -1.16734       -0.482734         1.77968    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14932479     iterations=    12 aa    -0.127478         2.39770        0.817786    
guidesymopt> BEST orientation guidesym value     -21.14932479     for aa      2.413686340       -0.3209252645E-01   -0.8487155150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0370371     RMS=    0.7423849470E-02
guidesymcheck> mean and sd:         0.3977468477        0.2893969568 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4025056674        0.3213964192 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.4655230961        1.7744301780       -3.2606449871
       7        1.5845047297        2.1565183972       -3.2470355468
guidesymcheck> suggest replacing atom        7 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58627 E=     -119.7349626268 steps=   45 RMS= 0.77680E-02                               t=     3535.0
guidesymcheck> suggest replacing atom       23 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58628 E=     -119.6842472934 steps=   64 RMS= 0.56115E-02                               t=     3535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58629 E=    -119.755503999113     steps=  100 RMS= 0.77675E-02 Markov E=    -121.037037072209     t=     3535.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58630 E=    -120.796231745790     steps=   82 RMS= 0.68649E-02 Markov E=    -121.037037072209     t=     3535.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58631 E=    -120.230590700996     steps=   97 RMS= 0.69003E-02 Markov E=    -121.037037072209     t=     3535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58632 E=    -120.649978326820     steps=  105 RMS= 0.53239E-02 Markov E=    -121.037037072209     t=     3535.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58633 E=    -120.927261782576     steps=   79 RMS= 0.75121E-02 Markov E=    -121.037037072209     t=     3535.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58634 E=    -120.795905219797     steps=   55 RMS= 0.77974E-02 Markov E=    -121.037037072209     t=     3535.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58635 E=    -120.715935061538     steps=  106 RMS= 0.74541E-02 Markov E=    -121.037037072209     t=     3535.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58636 E=    -119.733225144708     steps=  127 RMS= 0.61404E-02 Markov E=    -121.037037072209     t=     3535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58637 E=    -119.295351832541     steps=   78 RMS= 0.65054E-02 Markov E=    -121.037037072209     t=     3535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58638 E=    -121.037762771888     steps=  106 RMS= 0.78428E-02 Markov E=    -121.037037072209     t=     3535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58639 E=    -119.857832333485     steps=  109 RMS= 0.79962E-02 Markov E=    -121.037762771888     t=     3535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58640 E=    -120.211955872027     steps=  118 RMS= 0.59695E-02 Markov E=    -121.037762771888     t=     3535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58641 E=    -120.404692934351     steps=   89 RMS= 0.52161E-02 Markov E=    -121.037762771888     t=     3535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58642 E=    -120.561097150354     steps=   77 RMS= 0.61694E-02 Markov E=    -121.037762771888     t=     3535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58643 E=    -121.010164109876     steps=   61 RMS= 0.41886E-02 Markov E=    -121.037762771888     t=     3535.8
guidesymopt> initial guidesym value for identity orientation=    -20.19974337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80654153    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80654153     iterations=    15 aa    -0.580063        -2.05924        0.870551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41677821     iterations=     9 aa      1.61354       -0.266633E-01    -1.51058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66775672     iterations=    12 aa     0.294105E-01    0.286307         2.01342    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92861858     iterations=    19 aa    -0.304396        0.848873       -0.435989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25597635     iterations=     9 aa     -1.83029        0.590516       -0.298389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63893893     iterations=    10 aa      1.96928         1.17950         1.43584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59702837     iterations=    15 aa     0.446375       -0.976131       -0.759782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40794774     iterations=     7 aa      1.81433        0.951821        -2.14000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55471227     iterations=    17 aa     -2.16615        0.446415        0.435931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66775672     iterations=     9 aa     0.190912       -0.296625        -2.89014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37154512     iterations=     8 aa    -0.838654        -1.04698        -1.30702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43168039     iterations=    13 aa     -1.29695        0.739638        -1.00374    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80654153     iterations=    13 aa     0.999853        -2.30391         1.54891    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43168039     iterations=    14 aa     0.972309        -1.82666        -1.63289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40794774     iterations=     9 aa     0.985848         1.42428        -1.49876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45121691     iterations=    14 aa    -0.474017         2.26461       -0.420802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66775672     iterations=    16 aa     -1.07771         2.95388       -0.379058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65826366     iterations=    12 aa     0.808665        -2.26673       -0.461105    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66775672     iterations=    13 aa     0.230892       -0.202368        -2.33734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32538362     iterations=    12 aa      1.15642        -2.53993        0.763250    
guidesymopt> BEST orientation guidesym value     -20.92861858     for aa    -0.3043961572        0.8488731788       -0.4359888269     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0101641     RMS=    0.4188641029E-02
guidesymcheck> mean and sd:         0.4422714434        0.3086153517 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3719265586        1.3719265586       -3.6555733086
       7        1.4141249220        1.4141249220       -3.2323781919
guidesymcheck> suggest replacing atom        7 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58644 E=     -119.9407456524 steps=   58 RMS= 0.65074E-02                               t=     3535.9
guidesymcheck> suggest replacing atom        8 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58645 E=     -119.6506239510 steps=   56 RMS= 0.71414E-02                               t=     3535.9
guidesymcheck> mean and sd:         0.4582850060        0.3295377915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7780464259        3.1921713479       -3.3200528244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58646 E=    -119.465357763155     steps=   73 RMS= 0.66986E-02 Markov E=    -121.010164109876     t=     3536.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58647 E=    -120.910700645075     steps=  101 RMS= 0.63209E-02 Markov E=    -121.010164109876     t=     3536.0
guidesymopt> initial guidesym value for identity orientation=    -20.37057296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74777872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18735742     iterations=    43 aa     -1.11827        -1.76115        0.512520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74777872     iterations=     8 aa      1.39946         1.73655        0.425001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04266967     iterations=    17 aa    -0.124988         2.47733        0.832338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84994554     iterations=    14 aa    -0.557756         1.05714        -2.47906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68690308     iterations=    11 aa     -1.32657        -1.76571       -0.822891E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04266967     iterations=     9 aa    -0.146127       -0.874527         1.22670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50585764     iterations=    11 aa    -0.707256        0.553518       -0.867707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04266967     iterations=    14 aa     0.156787       -0.956141         1.83339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84039710     iterations=    16 aa      1.02280         1.13207         2.73577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61952238     iterations=     6 aa     -2.11909         1.47367        0.846264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84039710     iterations=    10 aa     0.491873         2.33555        -1.15383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75295985     iterations=    14 aa    -0.483370       -0.901205        -2.04023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45587222     iterations=    10 aa    -0.162685         1.52101        0.587531E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04266967     iterations=    18 aa      1.09287         2.06651        0.335075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84039710     iterations=    12 aa     0.505232       -0.903192       -0.603600    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70490790     iterations=    14 aa      1.75347       -0.532514         2.16167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84039710     iterations=    11 aa      1.05534       -0.173987         1.02868    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18735742     iterations=    12 aa     0.688634        0.872691        0.560170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68690308     iterations=    20 aa     0.198400        -2.29675        0.709753    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18735742     iterations=     9 aa      1.13106        0.112200       -0.879723    
guidesymopt> BEST orientation guidesym value     -21.18735742     for aa     0.6886338896        0.8726912765        0.5601704987     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9107006     RMS=    0.6320851422E-02
guidesymcheck> mean and sd:         0.4275460582        0.3287405266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.7941772777        1.7941772777       -2.7498556811
guidesymcheck> mean and sd:         0.4271791616        0.3096560485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.4577360832        2.0754442663       -3.1553771037
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58648 E=    -120.272784615526     steps=  138 RMS= 0.66184E-02 Markov E=    -120.910700645075     t=     3536.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58649 E=    -120.871162701048     steps=   83 RMS= 0.79610E-02 Markov E=    -120.910700645075     t=     3536.2
guidesymopt> initial guidesym value for identity orientation=    -20.30271435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01622941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80268996     iterations=     9 aa      2.24137       -0.733492       -0.572231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46047852     iterations=     8 aa     -1.20237       -0.916502         1.64885    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94065223     iterations=    34 aa    -0.567700        -1.22367        -2.20594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80268996     iterations=     9 aa    -0.854897        0.264660        -1.02445    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01622941     iterations=    20 aa      2.21711        0.818321       -0.399364    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20699598     iterations=    11 aa      2.05984         2.15554         1.54229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18875706     iterations=    13 aa     -1.68029         2.01005        -1.58870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01622941     iterations=    15 aa      1.56296         1.72743        0.787404E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20699598     iterations=    14 aa      2.30165       -0.355398        0.921865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94065223     iterations=    10 aa     -2.26084       -0.354288         1.04988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80268996     iterations=    19 aa    -0.859066        0.227521       -0.947451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21536034     iterations=    10 aa     0.699020         2.63905       -0.334117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54493939     iterations=    10 aa    -0.251067         2.66612        -1.38195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35811449     iterations=     7 aa      2.10931        0.247580        0.301736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65947268     iterations=     8 aa      1.35664       -0.930827         1.74915    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20699598     iterations=    18 aa     0.462440         1.04617        -1.80358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38839921     iterations=    17 aa      1.83614        -1.44581       -0.469314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40113756     iterations=     7 aa     0.546264        0.195529        -1.86702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78266408     iterations=    10 aa      2.46900         2.24047       -0.426760E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78266408     iterations=    13 aa     0.102272        0.172460        0.857771    
guidesymopt> BEST orientation guidesym value     -21.20699598     for aa      2.301650283       -0.3553980966        0.9218651399     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8711627     RMS=    0.7961010260E-02
guidesymcheck> mean and sd:         0.4177844594        0.2720611455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4261998519        0.3248342958 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.4604713542        2.2122156794       -3.2134837829
       1        1.7665826996        2.1333977279       -3.6261973577
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58650 E=     -119.3840564948 steps=   77 RMS= 0.73390E-02                               t=     3536.3
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58651 E=     -119.5722718717 steps=   50 RMS= 0.67720E-02                               t=     3536.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58652 E=    -120.080917615691     steps=   78 RMS= 0.73606E-02 Markov E=    -120.871162701048     t=     3536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58653 E=    -119.598210679156     steps=   86 RMS= 0.79050E-02 Markov E=    -120.871162701048     t=     3536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58654 E=    -120.007187178713     steps=   83 RMS= 0.75324E-02 Markov E=    -120.871162701048     t=     3536.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58655 E=    -120.764364490685     steps=  136 RMS= 0.74543E-02 Markov E=    -120.871162701048     t=     3536.5
guidesymopt> initial guidesym value for identity orientation=    -19.90690526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97831616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68631736     iterations=    17 aa     0.214891E-01    0.353163         2.36125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53001897     iterations=    10 aa    -0.919530       -0.304077        -2.29863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81130852     iterations=     7 aa      1.43478         1.81886        0.655090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24135257     iterations=    10 aa      1.06598         1.03117       -0.903602    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82769128     iterations=    10 aa    -0.687658        0.692177        0.593100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53001897     iterations=    10 aa    -0.300963       -0.709720       -0.706567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09612956     iterations=    10 aa    -0.307358       -0.430212        -1.78431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67726231     iterations=    21 aa      1.11700         2.18904        -1.43698    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97831616     iterations=    10 aa    -0.484894        -2.17682        0.984022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37020921     iterations=     8 aa     -1.32555        0.199575        -1.61628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16770454     iterations=    10 aa     0.163736        -1.83841        -1.00313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67726231     iterations=    20 aa     0.651188       -0.886700       -0.322241    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97831616     iterations=    13 aa     -1.38316        -1.56785        0.402794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53001897     iterations=    13 aa      2.66266        0.674929        -1.04582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24135257     iterations=     8 aa      1.31033        0.816612        -1.24097    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67726231     iterations=    16 aa     0.223494        -1.13970        -1.10610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31013032     iterations=     7 aa    -0.734062       -0.589018        -2.48817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57078638     iterations=     9 aa    -0.578003E-01     2.49914        0.462174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21019686     iterations=     9 aa     -1.22970        0.338016       -0.775943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82769128     iterations=    10 aa      2.48658         1.29255         1.45870    
guidesymopt> BEST orientation guidesym value     -20.97831616     for aa      1.136967554       -0.4154626168        -1.550201476     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7643645     RMS=    0.7454252413E-02
guidesymcheck> mean and sd:         0.4589547913        0.3675642590 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9014999103        1.9014999103       -3.5903081598
guidesymcheck> mean and sd:         0.4550742584        0.3595881966 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.5998262068        3.1138011201       -3.5620069777
       2        1.6836826058        1.7158418699       -3.2877113030
guidesymcheck> suggest replacing atom        2 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58656 E=     -120.0995062782 steps=  114 RMS= 0.77398E-02                               t=     3536.6
guidesymcheck> suggest replacing atom        1 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58657 E=     -119.5590295034 steps=   61 RMS= 0.75755E-02                               t=     3536.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58658 E=    -119.931661601295     steps=  102 RMS= 0.74209E-02 Markov E=    -120.764364490685     t=     3536.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58659 E=    -120.428950016663     steps=   85 RMS= 0.62126E-02 Markov E=    -120.764364490685     t=     3536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58660 E=    -120.111124563331     steps=  102 RMS= 0.66849E-02 Markov E=    -120.764364490685     t=     3536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58661 E=    -120.763845588720     steps=   81 RMS= 0.68914E-02 Markov E=    -120.764364490685     t=     3536.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58662 E=    -120.406775207995     steps=  102 RMS= 0.45096E-02 Markov E=    -120.763845588720     t=     3536.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58663 E=    -120.628024800275     steps=   77 RMS= 0.70609E-02 Markov E=    -120.763845588720     t=     3537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58664 E=    -120.764347129841     steps=   87 RMS= 0.65018E-02 Markov E=    -120.763845588720     t=     3537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58665 E=    -119.813035992262     steps=   75 RMS= 0.63538E-02 Markov E=    -120.764347129841     t=     3537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58666 E=    -120.418202201650     steps=  125 RMS= 0.60102E-02 Markov E=    -120.764347129841     t=     3537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58667 E=    -120.932709062186     steps=  117 RMS= 0.73836E-02 Markov E=    -120.764347129841     t=     3537.2
guidesymopt> initial guidesym value for identity orientation=    -20.10118892    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89332013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83024874     iterations=    18 aa     0.504290        0.834201        -2.03552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69725164     iterations=    25 aa      1.12785       -0.232688         1.01923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34876363     iterations=    13 aa      1.73033        0.595957       -0.768940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77492779     iterations=    16 aa     -1.51066        -2.68107         1.84733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84802868     iterations=     8 aa     0.126010E-02     3.24332       -0.476542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34789630     iterations=    14 aa    -0.434844       -0.465029E-01    0.775030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83024874     iterations=    15 aa     0.539073        0.827199        -2.09720    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89332013     iterations=    22 aa     -1.08068        0.611192        -2.52806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69725164     iterations=    16 aa    -0.887181        -1.22938        -2.45826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69725164     iterations=    13 aa     -2.22926       -0.476239         1.15790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47374138     iterations=    10 aa     0.564897        -1.45141        0.466656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83024874     iterations=     8 aa     0.926070        0.696245        -2.71874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47374138     iterations=    10 aa     -1.99486        0.373701         1.89885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46188503     iterations=    10 aa     -1.04034        -1.61061         1.44959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26710575     iterations=    17 aa      1.00864       -0.118845       -0.373195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70090915     iterations=    10 aa    -0.763224        0.731605        -1.91179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83024874     iterations=    16 aa     0.160268        0.858987        -1.37125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34789630     iterations=    16 aa    -0.322717        0.301719       -0.914877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29672589     iterations=     9 aa     0.156467        -2.63229        -2.02863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81309774     iterations=     7 aa     0.799687        -2.31759        0.945554    
guidesymopt> BEST orientation guidesym value     -20.89332013     for aa     -1.080679200        0.6111921094        -2.528060221     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9327091     RMS=    0.7383562125E-02
guidesymcheck> mean and sd:         0.4412009886        0.2742946016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.3620455317        1.3620455317       -4.0436334002
guidesymcheck> mean and sd:         0.4486711820        0.2732479226 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58668 E=    -120.932551532769     steps=  108 RMS= 0.71551E-02 Markov E=    -120.932709062186     t=     3537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58669 E=    -120.079438151049     steps=   97 RMS= 0.76199E-02 Markov E=    -120.932551532769     t=     3537.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58670 E=    -120.507904064526     steps=  137 RMS= 0.67165E-02 Markov E=    -120.932551532769     t=     3537.4
guidesymopt> initial guidesym value for identity orientation=    -20.17332600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92982355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83508904     iterations=     9 aa     -1.58897         1.40205        0.117695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61001964     iterations=    10 aa     0.894303         2.19722        -1.85953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91383516     iterations=    10 aa     0.100628        0.998404        -1.10337    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92982355     iterations=    11 aa     0.958602        -1.13150        -2.63288    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92982355     iterations=     8 aa      1.37004        -2.28218         1.48921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83508904     iterations=    14 aa      1.10532       -0.113944         1.30142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83508904     iterations=     8 aa      1.19356        0.320447         1.94213    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98246179     iterations=    19 aa     0.419548        -1.00930         2.06671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32574827     iterations=    10 aa      1.14299        -2.86814       -0.225109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83508904     iterations=     8 aa     -2.06364        0.685990        0.587455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30486345     iterations=    14 aa     -1.34124       -0.386598E-01   -0.109753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49507071     iterations=    21 aa      2.21300       -0.305303        -2.18997    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92982355     iterations=     8 aa      1.11542       -0.501587        -1.89519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91383516     iterations=     8 aa     0.682893        0.942758        -2.04792    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35653648     iterations=    14 aa     0.230548       -0.370287        0.225115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37001634     iterations=    12 aa    -0.815346E-01     1.97261       -0.303385    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98246179     iterations=    11 aa      2.44762       -0.342589       -0.979099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30486345     iterations=    12 aa     -1.33725        0.204352       -0.414365    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98246179     iterations=    22 aa    -0.996136        0.955505        -2.89396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33242551     iterations=     7 aa      1.68538        -1.86898       -0.717566    
guidesymopt> BEST orientation guidesym value     -20.98246179     for aa     0.4195484629        -1.009300875         2.066711939     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5079041     RMS=    0.6716528915E-02
guidesymcheck> mean and sd:         0.4408777408        0.2976596109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4687318568        1.4687318568       -3.4734111528
guidesymcheck> mean and sd:         0.4467114184        0.3057999567 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58671 E=    -119.531487349359     steps=   58 RMS= 0.68001E-02 Markov E=    -120.507904064526     t=     3537.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58672 E=    -120.631208271751     steps=  158 RMS= 0.62789E-02 Markov E=    -120.507904064526     t=     3537.6
guidesymopt> initial guidesym value for identity orientation=    -19.76030658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63995845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08377192     iterations=    21 aa     0.613509       -0.253322        -1.78740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98674096     iterations=    10 aa     -1.41645       -0.649182       -0.575068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18207609     iterations=    21 aa     0.262892       -0.958747        -1.28013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86596317     iterations=    20 aa    -0.708783       -0.972444         1.57065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25314365     iterations=     8 aa     0.881507       -0.619158        0.491458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31748475     iterations=    10 aa      1.00560        0.180000        -1.37611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25314365     iterations=    14 aa      1.61727         1.96873        -1.47243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10228462     iterations=     7 aa    -0.463933        -1.85650       -0.604345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87011563     iterations=    13 aa      2.03481       -0.255682        -1.97507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09916891     iterations=     8 aa     0.396431        -1.73954        0.463383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85737109     iterations=    11 aa     0.565235        -1.34100        0.257045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86596317     iterations=    11 aa    -0.756509        0.980219        -1.73705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49308604     iterations=    14 aa     0.423391         1.01688        -1.83814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18207609     iterations=    13 aa     -2.17798        0.561613        0.390827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15701709     iterations=    10 aa      1.39055        0.333889        0.668625    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63995845     iterations=    16 aa    -0.210679         1.24416         2.14063    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63995845     iterations=     9 aa     -1.74693         1.93364        -1.40268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25314365     iterations=    12 aa    -0.482128        -1.18323        -1.90524    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63995845     iterations=    10 aa    -0.830118        -2.07527        0.737534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97000774     iterations=    10 aa     0.940041        -1.54339       -0.834317E-01
guidesymopt> BEST orientation guidesym value     -20.63995845     for aa      1.067630143       -0.4125430432        -1.652395978     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6312083     RMS=    0.6278873942E-02
guidesymcheck> mean and sd:         0.4683188332        0.3894338020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.3155139822        2.3155139822       -3.7277195964
guidesymcheck> mean and sd:         0.4487164901        0.3251467185 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4731165356        2.8598693380       -3.6831965292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58673 E=    -119.111108659708     steps=   78 RMS= 0.55351E-02 Markov E=    -120.631208271751     t=     3537.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58674 E=    -120.051677766276     steps=  226 RMS= 0.78394E-02 Markov E=    -120.631208271751     t=     3537.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58675 E=    -120.637805963498     steps=   60 RMS= 0.72537E-02 Markov E=    -120.631208271751     t=     3537.8
guidesymopt> initial guidesym value for identity orientation=    -19.99158047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55451106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16578342     iterations=    10 aa     0.604627         1.21334        -1.10181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44498657     iterations=    10 aa    -0.835215        0.653331        0.849254E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36645720     iterations=     9 aa     0.609193        -1.07379        0.148361    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55451106     iterations=    19 aa     -1.09194        0.638506        -2.45626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36645720     iterations=    11 aa     0.290911        -1.20555       -0.337279    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10311972     iterations=     8 aa     0.937481        -1.52935        0.456473E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69360771     iterations=     7 aa    -0.156552         1.28446         2.13082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55451106     iterations=    15 aa    -0.551050       -0.754795        0.205374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36645720     iterations=    12 aa    -0.284765        -1.28258        -1.12063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07061758     iterations=    14 aa     0.624421        -1.75215         1.61855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01542568     iterations=     8 aa    -0.525809        0.707691         1.11616    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52153161     iterations=    10 aa    -0.532152        0.727551        0.113063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44498657     iterations=    19 aa     -1.16101       -0.742647         2.25328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08829337     iterations=    16 aa    -0.295681        -3.06454        0.166819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52153161     iterations=    15 aa     0.403193        -2.23906       -0.420985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44498657     iterations=    11 aa    -0.925329        0.529278        0.345715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15702537     iterations=    13 aa     0.918698        -2.89335        0.699593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07061758     iterations=     7 aa     -1.22904        -1.00651       -0.230742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25592219     iterations=     7 aa     -2.29407        0.241630        -2.09841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02432963     iterations=    11 aa    -0.377563E-01   -0.255518         2.76418    
guidesymopt> BEST orientation guidesym value     -20.69360771     for aa    -0.1565519808         1.284456239         2.130822255     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6378060     RMS=    0.7253683030E-02
guidesymcheck> mean and sd:         0.5081861412        0.4565923581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8840215275        1.8840215275       -3.6432860958
guidesymcheck> mean and sd:         0.4738287793        0.4047139029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8486847745        3.7327063020       -3.6432860958
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58676 E=    -119.365039333581     steps=  142 RMS= 0.71174E-02 Markov E=    -120.637805963498     t=     3537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58677 E=    -120.344059041050     steps=  112 RMS= 0.54398E-02 Markov E=    -120.637805963498     t=     3538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58678 E=    -120.668998623732     steps=   54 RMS= 0.70285E-02 Markov E=    -120.637805963498     t=     3538.0
guidesymopt> initial guidesym value for identity orientation=    -20.17277225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64576575    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64576575     iterations=    13 aa      1.45725        -1.49577       -0.107038E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25551174     iterations=    14 aa      1.23780         1.07176         2.36906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19144242     iterations=     8 aa      1.29417         1.19494        -2.12915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07458762     iterations=     9 aa     -1.14935        -1.06948       -0.141504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47096720     iterations=    13 aa     -2.17504        -1.51625         1.35029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55303483     iterations=    11 aa    -0.623997        -1.24873        -1.49903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41897119     iterations=    10 aa     0.342885       -0.795414       -0.148509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35883588     iterations=     9 aa     -1.46652        0.581188       -0.715309    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67093957     iterations=    24 aa      2.13064        0.736041       -0.558455    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67579045     iterations=    16 aa     0.115380         1.10717         1.12535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64576575     iterations=    16 aa    -0.488485        0.950517       -0.554483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22675174     iterations=    12 aa     0.126632        -3.11993        0.122970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47096720     iterations=    24 aa     -1.50724        -2.61623         1.51168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14672825     iterations=    10 aa      1.14504         2.31237         1.25188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19957422     iterations=    10 aa     -2.04577        -2.58081       -0.334109E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67093957     iterations=    15 aa      2.34917        0.511447E-01   -0.875714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64576575     iterations=     8 aa      2.18043       -0.250451        0.797717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33635360     iterations=    19 aa    -0.312159E-01    -1.15914         2.78579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47096720     iterations=    14 aa     0.262558       -0.962558       -0.964109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13222844     iterations=    22 aa     -2.87406         1.12115        0.875530    
guidesymopt> BEST orientation guidesym value     -20.67579045     for aa     0.1153801499         1.107166579         1.125347961     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6689986     RMS=    0.7028508725E-02
guidesymcheck> mean and sd:         0.4692327229        0.3139002144 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4988483727        0.3479349178 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58679 E=    -120.670130319009     steps=   71 RMS= 0.67855E-02 Markov E=    -120.668998623732     t=     3538.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58680 E=    -120.470629120710     steps=  104 RMS= 0.62892E-02 Markov E=    -120.670130319009     t=     3538.2
guidesymopt> initial guidesym value for identity orientation=    -20.10259305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68751773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06065600     iterations=     9 aa    -0.583205        -2.48854         1.80090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33432638     iterations=     9 aa     -2.52484         1.26227         1.70980    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68751773     iterations=     9 aa     -1.12485        -1.80828        0.185427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55505360     iterations=     8 aa      1.03271       -0.176767        0.960814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22452818     iterations=     6 aa      2.36010        0.223321        0.522747    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68751773     iterations=     7 aa    -0.172111        -2.21086        0.734236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47914473     iterations=    13 aa     -2.16975       -0.157537       -0.572534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44576728     iterations=    11 aa    -0.603569         2.31470         1.01413    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68751773     iterations=     8 aa     0.666050        0.769336       -0.622625E-03
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22934936     iterations=     7 aa     0.126858        0.136901E-02    0.670142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22934936     iterations=     7 aa     0.100819       -0.767925E-01   -0.651579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03638479     iterations=    11 aa      1.12497        -1.48896        0.649870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99785785     iterations=    16 aa      1.80828        0.978122E-01    -1.81811    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68751773     iterations=     6 aa     -1.83448        -1.11395       -0.367306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99785785     iterations=     5 aa      1.26353        0.921083       -0.959553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11428728     iterations=    17 aa    -0.745612       -0.857120        0.991935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05801961     iterations=     9 aa     -1.04075        0.661896       -0.679080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47914473     iterations=    12 aa     0.946711        0.394390       -0.304140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09942572     iterations=     9 aa    -0.524670        0.586702        -1.78320    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06448063     iterations=     7 aa     0.705648        0.425398         2.45343    
guidesymopt> BEST orientation guidesym value     -20.68751773     for aa     0.6660504195        0.7693364161       -0.6226253070E-03 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4706291     RMS=    0.6289204792E-02
guidesymcheck> mean and sd:         0.4731416304        0.3556699980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.5564245087        1.5564245087       -3.4913569650
      58        1.6029732710        1.6029732710       -2.8813282059
guidesymcheck> suggest replacing atom       58 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58681 E=     -119.3930974052 steps=   46 RMS= 0.70342E-02                               t=     3538.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58682 E=     -119.6520215669 steps=  129 RMS= 0.67106E-02                               t=     3538.3
guidesymcheck> mean and sd:         0.4598941465        0.3196332733 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58683 E=    -119.248680744220     steps=  107 RMS= 0.53193E-02 Markov E=    -120.470629120710     t=     3538.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58684 E=    -119.978287348372     steps=   73 RMS= 0.64810E-02 Markov E=    -120.470629120710     t=     3538.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58685 E=    -120.470587390144     steps=   63 RMS= 0.77628E-02 Markov E=    -120.470629120710     t=     3538.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58686 E=    -120.276514998377     steps=   98 RMS= 0.75179E-02 Markov E=    -120.470587390144     t=     3538.5
guidesymopt> initial guidesym value for identity orientation=    -20.22112661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23993154    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63001360     iterations=    21 aa     0.418771       -0.934180       -0.652615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83281333     iterations=     7 aa     0.616632        0.819126        0.100398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37493463     iterations=     8 aa     -2.25622        0.951088         1.48048    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83281333     iterations=    16 aa     0.525838        0.884585        0.298808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11514746     iterations=    21 aa     0.407470        0.561007        -1.70146    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83281333     iterations=    12 aa     0.531888E-01     1.09384         1.18101    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83281333     iterations=     9 aa     -1.61070        -1.38258       -0.191491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39786523     iterations=    15 aa    -0.102818       -0.308940        0.876005    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37493463     iterations=    10 aa    -0.518547        -1.01474       -0.605818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17542445     iterations=     8 aa    -0.236464         1.20510        -1.76717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40265957     iterations=    16 aa     0.112861        -2.21889        -1.01668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63001360     iterations=    13 aa      1.13667        0.778787         2.47168    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83281333     iterations=    14 aa      1.19867       -0.199758        -1.85815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39130481     iterations=    15 aa    -0.826138        0.692628        0.256116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11514746     iterations=    14 aa     0.523093        0.513368        -2.01955    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83281333     iterations=    13 aa      1.89376        -1.88251         1.49700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27764353     iterations=     8 aa    -0.816156       -0.586568E-01    0.833059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10273834     iterations=     7 aa    -0.413598        -2.50382        0.118544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39786523     iterations=    13 aa      1.60359         2.33132        0.718678E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86826762     iterations=     8 aa     0.283578        -1.15096       -0.423930    
guidesymopt> BEST orientation guidesym value     -20.86826762     for aa     0.2835780258        -1.150960377       -0.4239301313     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.2765150     RMS=    0.7517948409E-02
guidesymcheck> mean and sd:         0.4438707262        0.3831001653 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7828161742        1.7828161742       -3.2929873778
guidesymcheck> mean and sd:         0.4270364193        0.3719158387 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.5921176904        2.6652500376       -3.7586500095
      61        1.7274521293        3.5102683035       -3.2929873778
guidesymcheck> suggest replacing atom       61 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58687 E=     -118.8464726255 steps=   85 RMS= 0.70408E-02                               t=     3538.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58688 E=     -118.9796334459 steps=   66 RMS= 0.67621E-02                               t=     3538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58689 E=    -119.564774788943     steps=  182 RMS= 0.67770E-02 Markov E=    -120.276514998377     t=     3538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58690 E=    -119.399576832032     steps=   85 RMS= 0.70913E-02 Markov E=    -120.276514998377     t=     3538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58691 E=    -120.277371715554     steps=   65 RMS= 0.65573E-02 Markov E=    -120.276514998377     t=     3538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58692 E=    -119.408734151783     steps=  136 RMS= 0.55226E-02 Markov E=    -120.277371715554     t=     3538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58693 E=    -119.447055161490     steps=   84 RMS= 0.75127E-02 Markov E=    -120.277371715554     t=     3538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58694 E=    -120.277396870094     steps=   64 RMS= 0.58311E-02 Markov E=    -120.277371715554     t=     3539.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58695 E=    -120.724584155605     steps=   98 RMS= 0.74711E-02 Markov E=    -120.277396870094     t=     3539.0
guidesymopt> initial guidesym value for identity orientation=    -20.13972263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51250123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49425042     iterations=    11 aa      1.00282       -0.658311        0.925098    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09915548     iterations=     9 aa    -0.926556        0.504036        -1.40707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99708249     iterations=     9 aa    -0.573568        0.872025E-01   -0.548749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29588238     iterations=    11 aa    -0.414171         1.51530        0.746635    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35784778     iterations=    10 aa    -0.152784         1.08790       -0.990179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99411344     iterations=    10 aa     0.491133         2.16627         1.57651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48045570     iterations=    20 aa     0.571713        0.854823        0.265326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24265480     iterations=    13 aa    -0.297076        0.779054       -0.221987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48045570     iterations=    15 aa     0.335384        0.997332        0.746742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15334718     iterations=    16 aa     -3.23591       -0.451172        0.324081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49425042     iterations=    13 aa     -1.22604       -0.952656        -2.34937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35784778     iterations=    13 aa     0.656130E-01    -2.19297       -0.775672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90006034     iterations=     9 aa      2.20963         2.05266        0.242773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01057790     iterations=     8 aa      1.11961         2.26608         1.83689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00836269     iterations=    13 aa     0.880315        0.516360         1.12484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99055245     iterations=     9 aa     -1.48359       -0.376922        -2.10552    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51250123     iterations=    10 aa    -0.182994         2.25373       -0.721064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19361463     iterations=    10 aa      1.80338        -2.60037        0.772213E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49425042     iterations=    13 aa    -0.812158         1.81840       -0.596041E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15334718     iterations=    22 aa    -0.511411E-01   -0.240822        0.548059    
guidesymopt> BEST orientation guidesym value     -20.51250123     for aa    -0.1829936690         2.253731111       -0.7210635705     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7245842     RMS=    0.7471146014E-02
guidesymcheck> mean and sd:         0.5154096268        0.3537874476 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6882705221        1.6882705221       -3.4582554002
guidesymcheck> mean and sd:         0.5029241445        0.3828438893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1865637852        3.3444841698       -3.4685968701
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58696 E=    -120.144681664627     steps=  150 RMS= 0.73960E-02 Markov E=    -120.724584155605     t=     3539.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58697 E=    -120.726143589636     steps=   55 RMS= 0.53445E-02 Markov E=    -120.724584155605     t=     3539.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58698 E=    -120.735783467841     steps=   56 RMS= 0.62981E-02 Markov E=    -120.726143589636     t=     3539.2
guidesymopt> initial guidesym value for identity orientation=    -19.98307524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56324836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15668014     iterations=    23 aa     0.274293       -0.322001         2.78134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96038811     iterations=     4 aa    -0.139748       -0.895986       -0.534613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36851792     iterations=    15 aa     0.302134        -1.23905         1.49599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43221237     iterations=     9 aa      1.49080         1.55144        -1.54496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22702117     iterations=     9 aa    -0.155161         1.20088        -1.43695    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43221237     iterations=    13 aa     -2.08629       -0.454667        -2.68476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43278809     iterations=     8 aa    -0.141220        -2.20368        0.765801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43278809     iterations=    11 aa      1.25904        -2.14826         1.34311    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56324836     iterations=     7 aa     -2.05881        -1.86137         1.50015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17054236     iterations=     7 aa    -0.734895        0.168594        -2.82582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43221237     iterations=     8 aa     -1.29861         1.31433        0.537429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43278809     iterations=     8 aa     0.356560E-01     1.11240         1.24403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36851792     iterations=    13 aa     0.313658        -1.23927         1.51089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43278809     iterations=    11 aa      1.36556        -2.11615         1.37657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12380958     iterations=    13 aa    -0.629794        -1.71308       -0.294962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43221237     iterations=    10 aa     -1.85483        0.678529         1.13113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36851792     iterations=     9 aa     -1.18703       -0.317354        -1.23018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96038811     iterations=     9 aa      2.65177        0.691292        -1.30560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97277140     iterations=    13 aa     0.764486        0.287397E-01    -2.24069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12396532     iterations=    10 aa      2.02848        0.229691        -2.49257    
guidesymopt> BEST orientation guidesym value     -20.56324836     for aa     -2.058809976        -1.861365498         1.500149228     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7357835     RMS=    0.6298070389E-02
guidesymcheck> mean and sd:         0.4870483440        0.3187713477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4843624447        0.3405145568 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.5282872090        2.9284441536       -3.8518527411
      58        1.7535728141        2.7960347157       -3.4612775645
guidesymcheck> suggest replacing atom       58 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58699 E=     -120.2936099569 steps=   83 RMS= 0.75296E-02                               t=     3539.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58700 E=     -120.7407163266 steps=   69 RMS= 0.49719E-02                               t=     3539.3
guidesymcheck> new minimum improves the energy from     -120.7357835     to     -120.7407163    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58701 E=    -120.014547677283     steps=   68 RMS= 0.76052E-02 Markov E=    -120.740716326575     t=     3539.4
guidesymopt> initial guidesym value for identity orientation=    -19.94393032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56687018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35309476     iterations=    18 aa    -0.115459         1.08116        -1.08771    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27177052     iterations=    18 aa     0.833968         1.30865       -0.611171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37231096     iterations=     8 aa      1.19319        -1.01010        -2.69878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02212029     iterations=    10 aa     0.319414        -1.34063         2.66088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17539577     iterations=    10 aa     -1.55113        0.810025       -0.602304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12753667     iterations=    14 aa     0.132828       -0.115674         1.98796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40409504     iterations=    13 aa      1.93640         1.29506        -1.75602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27177052     iterations=    10 aa      2.08711       -0.247742        -2.20583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32767231     iterations=    10 aa     0.982391        0.243834       -0.678572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81939459     iterations=     9 aa      1.56809        -1.06457       -0.595146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91547079     iterations=    13 aa      2.81041        -1.05918        0.941960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17539577     iterations=     5 aa    -0.570272        -2.12863         1.87815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37038541     iterations=    10 aa      2.30517       -0.789763        -1.03100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06600973     iterations=     5 aa     0.410744        0.543631        0.883609    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56687018     iterations=    14 aa    -0.134396        -1.10315        -1.54979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27177052     iterations=    15 aa     0.844563        -1.51004         1.05157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06600973     iterations=     8 aa     -1.64995        -1.89569        0.326269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12753667     iterations=    18 aa    -0.206786       -0.127125E-01    -2.72853    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17539577     iterations=    14 aa      1.40554        0.359481        0.531908    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56687018     iterations=     7 aa     0.446670       -0.896518       -0.493615    
guidesymopt> BEST orientation guidesym value     -20.56687018     for aa    -0.1343960039        -1.103146641        -1.549789537     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7407163     RMS=    0.7605209538E-02
guidesymcheck> mean and sd:         0.4842121539        0.3414824477 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5092958067        1.5092958067       -3.8571192390
      58        1.7461707091        1.7461707091       -3.4693175351
guidesymcheck> suggest replacing atom       58 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58702 E=     -120.2836528911 steps=   69 RMS= 0.68743E-02                               t=     3539.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58703 E=     -120.7402992140 steps=   70 RMS= 0.69816E-02                               t=     3539.5
guidesymcheck> mean and sd:         0.4859385691        0.3218968820 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58704 E=    -120.740668816732     steps=   65 RMS= 0.64325E-02 Markov E=    -120.740716326575     t=     3539.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58705 E=    -120.731897524357     steps=   85 RMS= 0.54197E-02 Markov E=    -120.740668816732     t=     3539.6
guidesymopt> initial guidesym value for identity orientation=    -20.15427210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42110661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36190268     iterations=    14 aa     0.527773        -1.72691        -1.91445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97905182     iterations=    13 aa      2.87227       -0.689983        0.392392    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42110661     iterations=     8 aa      1.96488         2.22804       -0.994738E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54805664     iterations=    19 aa     0.590809         1.88002        0.383681    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15759844     iterations=     9 aa     0.345597        0.187779       -0.943834E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42110661     iterations=     8 aa    -0.208344        0.166835        -3.11335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36190268     iterations=     7 aa     -1.52592       -0.885159        0.849312    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73891052     iterations=     7 aa      2.26937         1.73885        -1.47255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98090670     iterations=    11 aa     -2.35333        -1.77372       -0.516561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15759844     iterations=     8 aa     -2.72233       -0.498441       -0.196458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36190268     iterations=    11 aa    -0.995951        -1.70929         1.55799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42110661     iterations=     7 aa      1.69680        -2.69625       -0.258769    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36190268     iterations=    16 aa     -1.67467       -0.293664        0.330937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51667879     iterations=     8 aa     0.789363       -0.983444        0.446424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58838864     iterations=    12 aa    -0.528411         2.44256         1.16001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22646690     iterations=     9 aa     0.433801        -2.35171         1.62552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34613020     iterations=    10 aa      1.65608       -0.871098        0.486174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22646690     iterations=     8 aa     -1.62619         1.58131        -1.45699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60222868     iterations=    12 aa     0.215831         1.11800        -1.62673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25700368     iterations=    10 aa      1.65056         2.07738        -1.87399    
guidesymopt> BEST orientation guidesym value     -20.73891052     for aa      2.269368310         1.738851550        -1.472551619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7318975     RMS=    0.5419678153E-02
guidesymcheck> mean and sd:         0.4452454144        0.2867128637 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4660624786        0.3430069644 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.9249788620        2.7950131753       -3.4404636422
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58706 E=    -120.730752738287     steps=   74 RMS= 0.65609E-02 Markov E=    -120.731897524357     t=     3539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58707 E=    -120.739523365596     steps=   96 RMS= 0.67928E-02 Markov E=    -120.730752738287     t=     3539.7
guidesymopt> initial guidesym value for identity orientation=    -20.23282484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77669663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55551134     iterations=    13 aa     -1.22972        -2.22471       -0.889031    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61772950     iterations=    18 aa      1.11591        -1.80877       -0.373147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61772950     iterations=    15 aa     -1.16366       -0.456358         1.92802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25029267     iterations=    11 aa     0.804052       -0.812775         1.51088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55091417     iterations=    10 aa     -1.27485       -0.939704        -2.36281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54544356     iterations=     8 aa    -0.278746E-01    -1.12392        -2.03979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69924554     iterations=    11 aa     -1.70421        -1.21447       -0.425849    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90230136     iterations=    10 aa    -0.881735         2.03020       -0.359520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40707088     iterations=    11 aa     0.878715        -1.58553        -1.57264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44313698     iterations=     9 aa    -0.347229       -0.444929         1.54864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77669663     iterations=     7 aa     0.397188E-01    -1.03822         1.56238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09536111     iterations=     9 aa      2.20640        0.358145        -1.49543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34011010     iterations=    10 aa    -0.469227        -2.84479        0.363461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14879722     iterations=    15 aa     0.626831E-01   -0.529079        0.783131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43754662     iterations=    12 aa     0.446107         2.71310       -0.815855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14879722     iterations=    11 aa    -0.688679       -0.579568E-02    -2.48541    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24724651     iterations=    16 aa    -0.507182        0.174185         1.30792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61772950     iterations=    24 aa     0.328054         1.22809        -2.00729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34011010     iterations=    14 aa     0.368218       -0.220213        -2.23942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77669663     iterations=    11 aa    -0.732709       -0.568384       -0.186233    
guidesymopt> BEST orientation guidesym value     -20.90230136     for aa    -0.8817350830         2.030196858       -0.3595201438     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7395234     RMS=    0.6792781326E-02
guidesymcheck> mean and sd:         0.4218074461        0.3028976190 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3418532455        1.3418532455       -3.7886971470
      58        1.3420124163        1.3420124163       -3.4337820660
guidesymcheck> suggest replacing atom       58 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58708 E=     -120.1804865820 steps=   94 RMS= 0.68054E-02                               t=     3539.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58709 E=     -119.4834504060 steps=   52 RMS= 0.64673E-02                               t=     3539.8
guidesymcheck> mean and sd:         0.4526945438        0.4261641408 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        2.0387024916        3.1728922852       -3.4912777057
      58        2.6684368745        4.0104492908       -2.9467394062
guidesymcheck> suggest replacing atom       58 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58710 E=     -120.5237201913 steps=   61 RMS= 0.68064E-02                               t=     3539.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58711 E=     -120.7389264926 steps=   34 RMS= 0.65873E-02                               t=     3539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58712 E=    -120.099488717545     steps=   64 RMS= 0.75511E-02 Markov E=    -120.739523365596     t=     3539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58713 E=    -120.438042519065     steps=  104 RMS= 0.70273E-02 Markov E=    -120.739523365596     t=     3540.0
guidesymopt> initial guidesym value for identity orientation=    -20.29690999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79156133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60579425     iterations=    11 aa    -0.167811        -2.34648        -1.02921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47875506     iterations=     8 aa     -1.02059         1.87196         1.35150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44178622     iterations=     8 aa     0.987464        -2.85949        0.588501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33430030     iterations=     9 aa     -1.20488        -1.28966        -1.17479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38100885     iterations=     8 aa      1.50778         1.78345        0.614921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70060653     iterations=    13 aa     0.423568        -2.09367       -0.335092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34587051     iterations=     8 aa     -1.25188        0.509660       -0.383959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57206781     iterations=    17 aa     0.755112        0.547064       -0.796168    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03955091     iterations=     6 aa     0.899951       -0.347453        0.902085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44174165     iterations=    11 aa      1.70198         1.83898       -0.857508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38100885     iterations=    13 aa    -0.414437       -0.906312         1.60041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57206781     iterations=    24 aa    -0.557675        -2.18128        0.286985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36773452     iterations=     6 aa    -0.408464        -1.99814       -0.101560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70060653     iterations=    11 aa    -0.599199        -2.16869       -0.863671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73701348     iterations=     7 aa    -0.638048        0.536613       -0.462818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41179570     iterations=    11 aa     0.601991       -0.906338         1.22595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79156133     iterations=    11 aa     0.946502        0.236390         1.37103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57206781     iterations=    10 aa     0.467412        0.775985       -0.498967E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41179570     iterations=    10 aa     0.406473       -0.969225        0.884995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41179570     iterations=     8 aa    -0.468213       -0.924176       -0.692588    
guidesymopt> BEST orientation guidesym value     -21.03955091     for aa     0.8999508165       -0.3474530110        0.9020854960     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4380425     RMS=    0.7027277397E-02
guidesymcheck> mean and sd:         0.4569565082        0.3704365332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8414915674        1.8414915674       -3.3806920340
guidesymcheck> mean and sd:         0.4368972285        0.3319943298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5403118317        1.5846329982       -3.2890114645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58714 E=    -120.038876738814     steps=   96 RMS= 0.64308E-02 Markov E=    -120.438042519065     t=     3540.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58715 E=    -120.116441296995     steps=   97 RMS= 0.76780E-02 Markov E=    -120.438042519065     t=     3540.1
guidesymopt> initial guidesym value for identity orientation=    -20.50933265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13617277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72872809     iterations=    17 aa      1.16506       -0.278994         1.04058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47409752     iterations=     6 aa     -1.85435         1.58004        0.650003    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94955545     iterations=     7 aa     -2.16789        -1.71684         1.38287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.95995545     iterations=    14 aa     -1.43944        -2.11110        -1.35792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91452184     iterations=     9 aa    -0.397107        0.788987        -1.24200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58533558     iterations=     8 aa      2.16202       -0.148028         1.78726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91597456     iterations=    32 aa     -2.18527        0.562597        0.313223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95995545     iterations=    18 aa     -1.03516        0.257430         1.11816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72872809     iterations=    10 aa     0.959409       -0.627927        0.432694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61017791     iterations=     8 aa     -1.47474         1.06590        -2.50789    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.13617277     iterations=    12 aa      2.48659       -0.276237       -0.973577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74575454     iterations=     8 aa    -0.812252        -1.19894        -1.84369    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13617277     iterations=     8 aa     -1.24601         2.27577         1.10974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51716753     iterations=     8 aa     0.710270        0.156308        -1.90114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95995545     iterations=    10 aa    -0.915108        0.470065        0.700119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49778847     iterations=    11 aa     -1.49986         1.55994         1.06599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49778847     iterations=    15 aa     -2.45200        0.567220         1.62336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89711982     iterations=    11 aa      1.37812       -0.647393        -2.58955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95995545     iterations=     8 aa      2.29545         1.12795         1.36054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58256892     iterations=    16 aa     -2.90598        -1.31240        0.984618E-01
guidesymopt> BEST orientation guidesym value     -21.13617277     for aa    -0.5588867292       -0.6616089125       -0.3862215949E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1164413     RMS=    0.7677972875E-02
guidesymcheck> mean and sd:         0.4509314806        0.3225748506 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4625558905        1.4625558905       -3.3579806349
      50        1.5014406087        1.5014406087       -3.3080407135
guidesymcheck> suggest replacing atom       50 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58716 E=     -118.8055978913 steps=   49 RMS= 0.66210E-02                               t=     3540.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58717 E=     -119.6813406877 steps=  128 RMS= 0.63014E-02                               t=     3540.2
guidesymcheck> mean and sd:         0.4410760894        0.2872783473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.4025351572        2.3246170654       -3.4459149090
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58718 E=    -119.378060975600     steps=   89 RMS= 0.76121E-02 Markov E=    -120.116441296995     t=     3540.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58719 E=    -119.945418923360     steps=  103 RMS= 0.52983E-02 Markov E=    -120.116441296995     t=     3540.3
guidesymopt> initial guidesym value for identity orientation=    -20.33322539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02667709    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81916081     iterations=    12 aa    -0.695612        0.751546       -0.199296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46797137     iterations=     8 aa     -1.56696         2.60337        0.590165E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30420090     iterations=     8 aa    -0.602820         1.30687        0.259900    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46797137     iterations=    12 aa    -0.652668E-01    -3.24813        0.353698E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42175351     iterations=     8 aa     -1.02670       -0.862710        0.558502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81916081     iterations=    10 aa     -1.36523        -2.22333        -1.44347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53456938     iterations=    14 aa     0.901618         1.59388        0.322782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59897933     iterations=     8 aa     -1.48545        -1.44987       -0.308196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79257658     iterations=    14 aa      1.19345         1.29245         2.68203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74333733     iterations=     7 aa      1.39905        0.152797         1.97131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81916081     iterations=    13 aa     0.273139         1.20027        -1.93583    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02667709     iterations=    14 aa     -1.86741         2.02055         1.21829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79257658     iterations=     8 aa    -0.417316        -1.33121        -1.88685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81916081     iterations=    16 aa     0.341192        -2.20820       -0.809912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46329175     iterations=     7 aa      1.61959       -0.179524       -0.338819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81916081     iterations=    14 aa     -1.09592        0.470107E-01     1.21746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55239810     iterations=     9 aa      2.26781        -1.03801        0.627689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79257658     iterations=     6 aa     0.423911        -1.11420       -0.745410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59897933     iterations=    10 aa     -1.19570        0.937619         2.51666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69896044     iterations=    10 aa      1.06985       -0.118076        -1.24095    
guidesymopt> BEST orientation guidesym value     -21.02667709     for aa     -1.867409501         2.020549672         1.218293401     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9454189     RMS=    0.5298271130E-02
guidesymcheck> mean and sd:         0.4558901620        0.3357765361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.7296913414        1.7296913414       -3.5455854816
guidesymcheck> mean and sd:         0.4421395867        0.3034832080 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58720 E=    -119.360242599429     steps=  107 RMS= 0.70254E-02 Markov E=    -119.945418923360     t=     3540.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58721 E=    -118.552339293474     steps=   82 RMS= 0.66466E-02 Markov E=    -119.945418923360     t=     3540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58722 E=    -119.014878414889     steps=   84 RMS= 0.67158E-02 Markov E=    -119.945418923360     t=     3540.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58723 E=    -120.425538606826     steps=   85 RMS= 0.78124E-02 Markov E=    -119.945418923360     t=     3540.6
guidesymopt> initial guidesym value for identity orientation=    -20.61561392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61776952    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27619414     iterations=     9 aa      2.49305       -0.555495E-01   -0.884890    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62579660     iterations=     9 aa      1.12014         1.31168       -0.857280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72949369     iterations=    16 aa     -1.12670       -0.215849         1.71337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83417868     iterations=    13 aa     0.305563        0.924239        0.659345    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57381445     iterations=    15 aa     -2.32383       -0.747870         1.34556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65044272     iterations=     8 aa    -0.148896        -2.19589         1.19193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67332472     iterations=     8 aa     -2.52477       -0.360228        0.801724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72949369     iterations=    18 aa     0.884351         1.12220        -2.62036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65563143     iterations=    13 aa     0.916415       -0.239432        0.720218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67832064     iterations=     8 aa    -0.952946       -0.713322       -0.606479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31277117     iterations=    11 aa    -0.918153        -1.66207         1.17316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60842050     iterations=    14 aa    -0.148977E-01     1.30631       -0.570112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83417868     iterations=    10 aa     -1.16117        -1.85755        0.133633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65044272     iterations=    17 aa    -0.893684         1.48359         2.62701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60842050     iterations=     6 aa     -1.32540        0.534646         1.42562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62398378     iterations=     7 aa      1.35813        0.969115         1.23872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83417868     iterations=    24 aa     -2.41942        0.594287        -1.16719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67332472     iterations=    15 aa    -0.391964       -0.900251        -2.29929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61776952     iterations=    10 aa     0.100712E-01    0.299611E-02   -0.882249    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27619414     iterations=    12 aa     0.961560         2.10807        0.247042    
guidesymopt> BEST orientation guidesym value     -21.27619414     for aa     0.9615597756         2.108067625        0.2470418378     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4255386     RMS=    0.7812406664E-02
guidesymcheck> mean and sd:         0.4045647669        0.2868320897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.3944309092        1.3944309092       -3.5267868010
guidesymcheck> mean and sd:         0.4155530077        0.2976683224 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.3245578965        2.7189888057       -3.5267868010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58724 E=    -120.115685690221     steps=   73 RMS= 0.79869E-02 Markov E=    -120.425538606826     t=     3540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58725 E=    -120.179725925463     steps=  116 RMS= 0.46549E-02 Markov E=    -120.425538606826     t=     3540.7
guidesymopt> initial guidesym value for identity orientation=    -20.46735155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67453341    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67453341     iterations=     7 aa     0.276577E-02    0.132668         1.48853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43806803     iterations=    15 aa     0.709987         1.25865        -1.48191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12613714     iterations=     8 aa    -0.397027         2.48839        -1.58106    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67453341     iterations=    14 aa     -3.05611        0.823227E-01   -0.136591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67152381     iterations=     9 aa      1.66794        0.846032        0.315860    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72054363     iterations=    12 aa     -1.06392       -0.213594       -0.911087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67152381     iterations=     9 aa      1.62048        0.947897        0.398232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23014568     iterations=    10 aa      1.09950         2.47560        0.754474    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96084307     iterations=    13 aa      1.12608         1.25127         2.72860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56143687     iterations=    22 aa     0.179572       -0.991996        0.532998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82590452     iterations=    10 aa     -1.64896        -1.12193       -0.172672E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49600985     iterations=    14 aa    -0.287083E-01    -1.38268       -0.787161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27496678     iterations=     9 aa     -1.39039        0.471267       -0.429149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27496678     iterations=    18 aa      1.46879       -0.944156       -0.754687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38559774     iterations=     9 aa    -0.811602        -1.67869       -0.331881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68764519     iterations=     9 aa      1.16307        -1.86565       -0.245596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67453341     iterations=    10 aa     0.370834         3.21413       -0.118563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72054363     iterations=    12 aa     -1.14817        0.116114        -1.44383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68764519     iterations=     9 aa     0.208495         1.08739        -1.76141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22497340     iterations=    11 aa     0.572524       -0.331683E-02   -0.562464    
guidesymopt> BEST orientation guidesym value     -20.96084307     for aa      1.126080747         1.251266739         2.728596888     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1797259     RMS=    0.4654893461E-02
guidesymcheck> mean and sd:         0.4407300432        0.2767067238 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4761006494        0.3291002222 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58726 E=    -119.990044343315     steps=   84 RMS= 0.41862E-02 Markov E=    -120.179725925463     t=     3540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58727 E=    -120.044231514113     steps=   76 RMS= 0.77597E-02 Markov E=    -120.179725925463     t=     3540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58728 E=    -119.925037901342     steps=  113 RMS= 0.65650E-02 Markov E=    -120.179725925463     t=     3540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58729 E=    -118.708129948106     steps=  105 RMS= 0.68293E-02 Markov E=    -120.179725925463     t=     3541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58730 E=    -119.668439344036     steps=   84 RMS= 0.79138E-02 Markov E=    -120.179725925463     t=     3541.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58731 E=    -119.847878111733     steps=  125 RMS= 0.65029E-02 Markov E=    -120.179725925463     t=     3541.1
guidesymopt> initial guidesym value for identity orientation=    -20.87513279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88727272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00116099     iterations=    16 aa     -2.01054         1.32600        0.112525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22664613     iterations=    19 aa      1.37501        -1.98784       -0.469653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56341817     iterations=     8 aa     0.758589       -0.873685        -1.59323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76153222     iterations=     8 aa      1.18061       -0.233027        -1.38171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86353806     iterations=     8 aa     -2.63782        0.663622       -0.381057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98724619     iterations=     8 aa    -0.116990       -0.186514        -1.87031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89743873     iterations=    27 aa      1.16500        -1.52289        0.389206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00116099     iterations=     9 aa    -0.123765       -0.862507        -1.91177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70221551     iterations=    12 aa     -1.64054        -1.11044       -0.636781    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64261577     iterations=     9 aa      1.11881        -1.19383         1.22853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67266993     iterations=    17 aa     0.965474         1.53352         1.64009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00892486     iterations=    12 aa      2.34217       -0.945014        -1.14573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00892486     iterations=     9 aa     -1.01742        0.815251        -2.59746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56638253     iterations=    10 aa    -0.634696E-01    0.499458         1.42788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11209985     iterations=    13 aa     0.230046         1.17370        -1.41087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67266993     iterations=    11 aa     0.647848        -1.73859        -1.74232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66090602     iterations=    17 aa      1.36488       -0.656198        -1.75858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00116099     iterations=    23 aa     0.499505       -0.543265       -0.234496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00116099     iterations=    12 aa     -2.13035         1.13719        0.197941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62119938     iterations=     7 aa    -0.527851        0.440266         1.02101    
guidesymopt> BEST orientation guidesym value     -21.22664613     for aa      1.375005216        -1.987835905       -0.4696526662     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8478781     RMS=    0.6502875830E-02
guidesymcheck> mean and sd:         0.4656350276        0.3334057347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6059193769        1.6059193769       -3.2536526819
guidesymcheck> mean and sd:         0.4779529092        0.3806979022 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8371557887        3.4430751655       -3.2536526819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58732 E=    -119.363265722067     steps=   76 RMS= 0.61322E-02 Markov E=    -119.847878111733     t=     3541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58733 E=    -120.047591603820     steps=  144 RMS= 0.70241E-02 Markov E=    -119.847878111733     t=     3541.3
guidesymopt> initial guidesym value for identity orientation=    -20.73742210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99265419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09017233     iterations=     7 aa      1.31492        -1.01543       -0.996749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07620739     iterations=    15 aa      1.16426        -2.21356         1.58931    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09017233     iterations=     7 aa      1.54780        0.316381        0.339854    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20036543     iterations=     7 aa      2.06538         1.09146       -0.466077    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07620739     iterations=     8 aa     -2.00520       -0.399596       -0.576039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94826133     iterations=     8 aa     0.714108         2.62517       -0.862881    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07620739     iterations=    16 aa     0.104548         1.27143         1.47384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91076060     iterations=     9 aa      1.85825         1.80928        0.270051    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20036543     iterations=    21 aa    -0.171427         2.39289        0.700829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09017233     iterations=    17 aa     -1.53715        0.377832       -0.354425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97031341     iterations=     6 aa     0.253261        -2.40822       -0.551964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09017233     iterations=     7 aa     -1.25823        -1.14169         1.15910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63681871     iterations=    11 aa      1.39157        0.919712        0.295837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85605887     iterations=     9 aa     0.290893         1.21792       -0.469437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07620739     iterations=    11 aa     -1.58782         2.11702        -1.70476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09508731     iterations=    14 aa    -0.720255         3.12529       -0.539762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11711381     iterations=    14 aa      1.10022       -0.532348        -2.27301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85605887     iterations=     9 aa    -0.440046         1.17832        0.557261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99954678     iterations=    14 aa      1.53721         1.58465        -1.78405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09508731     iterations=    10 aa     0.162448E-01    -2.92712        0.444601    
guidesymopt> BEST orientation guidesym value     -21.20036543     for aa      2.065384237         1.091462685       -0.4660767525     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0475916     RMS=    0.7024062463E-02
guidesymcheck> mean and sd:         0.5184576585        0.3886003368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.1077526554        2.1077526554       -3.7349430918
guidesymcheck> mean and sd:         0.5139067356        0.3689521925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58734 E=    -119.896707174998     steps=   95 RMS= 0.66812E-02 Markov E=    -120.047591603820     t=     3541.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58735 E=    -120.068615013409     steps=  167 RMS= 0.57589E-02 Markov E=    -120.047591603820     t=     3541.4
guidesymopt> initial guidesym value for identity orientation=    -20.09936564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78734895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30274210     iterations=     7 aa      1.43376         1.91172         1.62033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16122306     iterations=     8 aa    -0.907093        -1.48267       -0.990087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42613475     iterations=    12 aa      1.32677        0.778933        -1.60624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28014802     iterations=     7 aa     0.800349E-01    0.709603        0.240933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53936252     iterations=    10 aa      1.07906       -0.284936E-01     1.51236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68397281     iterations=     7 aa    -0.962155       -0.280200E-01     1.80352    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78734895     iterations=    12 aa    -0.531063       -0.785649        0.462083    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78734895     iterations=    13 aa    -0.299207         2.40140         1.01157    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32831515     iterations=    11 aa      1.60209        0.625808        0.984330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39747572     iterations=    10 aa     -1.10490       -0.133279         1.28928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42613475     iterations=     8 aa      2.18857       -0.632580         1.76074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63289404     iterations=     9 aa    -0.128778         1.07851         1.79864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49829048     iterations=    12 aa      2.26574       -0.757915        -2.36010    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78734895     iterations=     6 aa     -1.02448        0.766122        -2.46998    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68397281     iterations=    18 aa      1.77087         2.60565         1.30353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14563377     iterations=     6 aa     0.334193        -1.86706         2.23506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73248025     iterations=    10 aa     -1.75926         1.07574        0.661074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25835560     iterations=     8 aa      1.42506        -1.07377       -0.974638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25835560     iterations=    10 aa     0.412088        -2.14530        -1.91839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32831515     iterations=    14 aa     0.706195        -1.66741        -1.33692    
guidesymopt> BEST orientation guidesym value     -20.78734895     for aa     -1.024476020        0.7661219013        -2.469980688     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0686150     RMS=    0.5758945920E-02
guidesymcheck> mean and sd:         0.4350597593        0.2606301984 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4679408296        0.3041608104 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58736 E=    -120.257467658053     steps=  111 RMS= 0.64622E-02 Markov E=    -120.068615013409     t=     3541.5
guidesymopt> initial guidesym value for identity orientation=    -19.89686167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58805228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10915228     iterations=    11 aa    -0.629882         1.53242        -2.33589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33146442     iterations=     8 aa    -0.989304        -1.66303         2.00230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36223915     iterations=    14 aa     0.570263        -1.14129         1.22041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22281618     iterations=    13 aa     -1.37185         2.26111        0.613642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11218882     iterations=    12 aa    -0.930846E-01    -1.83742       -0.105494E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43801647     iterations=    11 aa     0.873758         2.12676        -1.10435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45997773     iterations=    13 aa      1.11292       -0.188337        -1.35518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02556810     iterations=     8 aa      1.39924        -1.81308        -1.73189    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02556810     iterations=    11 aa    -0.238576        -1.50164         1.62642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26282347     iterations=    13 aa      1.00518        -2.90441        0.460612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11218882     iterations=     6 aa      1.64897        0.365195        -2.14234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39110697     iterations=    15 aa      2.49117         1.34468         1.26158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26282347     iterations=    10 aa     0.284827        0.948607E-01   -0.248829    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73315702     iterations=    11 aa     0.239739        -3.49177        -1.33048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14033045     iterations=     9 aa     0.229996E-02   -0.222767        -1.20798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98812228     iterations=     6 aa     -2.09335        -1.61409       -0.732589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39110697     iterations=    15 aa    -0.967140        0.781080E-01     1.76018    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08942080     iterations=     7 aa      1.41594        -1.04136        -1.00589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08942080     iterations=    11 aa    -0.428614        -1.84991         1.99310    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73315702     iterations=     7 aa     -1.08133        0.321599        -1.96613    
guidesymopt> BEST orientation guidesym value     -20.73315702     for aa     -1.081333381        0.3215986320        -1.966125958     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2574677     RMS=    0.6462196668E-02
guidesymcheck> mean and sd:         0.4628410183        0.3025186414 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694905895        0.3108836746 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58737 E=    -119.646094126379     steps=  119 RMS= 0.77482E-02 Markov E=    -120.257467658053     t=     3541.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58738 E=    -120.296848998591     steps=   88 RMS= 0.53040E-02 Markov E=    -120.257467658053     t=     3541.7
guidesymopt> initial guidesym value for identity orientation=    -20.02623729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42276556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28493534     iterations=     9 aa     0.982125         1.32947         1.04685    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29759455     iterations=     9 aa    -0.652107         1.36987        -1.11911    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32498834     iterations=    12 aa     0.261183        0.411999         1.22684    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89105261     iterations=    14 aa      2.07983        0.760616       -0.477799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76922788     iterations=    12 aa      1.09850       -0.281825        -1.48182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39718652     iterations=     7 aa    -0.596316        -1.78560         1.87592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80747802     iterations=    13 aa      1.35916        0.443297         2.27666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80747802     iterations=    12 aa    -0.585295        -1.15576        -1.85461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05979548     iterations=     7 aa    -0.314120E-01    0.639750        -2.32068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27006265     iterations=    10 aa    -0.197689       -0.242873         1.05316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56437984     iterations=     9 aa      1.28294        -1.00515       -0.665006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68679872     iterations=     8 aa     0.815859E-01    -2.53527       -0.618445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53254055     iterations=    16 aa     -1.67795         1.52031         1.36081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56437984     iterations=    18 aa      1.49866        0.831725         1.13737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79065516     iterations=    14 aa     0.767616        -1.98181       -0.257499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28493534     iterations=    16 aa     -1.16568        -1.16612        0.808463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39718652     iterations=     6 aa    -0.945106         1.47762        -1.57372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79065516     iterations=    20 aa     0.657372         1.07654        -2.02685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76922788     iterations=    16 aa      1.17248        -2.37797         1.47437    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89105261     iterations=     8 aa     -1.11443        0.439922        -2.08072    
guidesymopt> BEST orientation guidesym value     -20.89105261     for aa     -1.114434488        0.4399220125        -2.080722448     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2968490     RMS=    0.5303952023E-02
guidesymcheck> mean and sd:         0.4521336845        0.2946376129 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4335635393        0.2823998133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.4380088792        2.2615593688       -3.5871685505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58739 E=    -119.506202847890     steps=  103 RMS= 0.58386E-02 Markov E=    -120.296848998591     t=     3541.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58740 E=    -119.395472211712     steps=  119 RMS= 0.74726E-02 Markov E=    -120.296848998591     t=     3541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58741 E=    -119.420028495024     steps=   95 RMS= 0.72244E-02 Markov E=    -120.296848998591     t=     3541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58742 E=    -118.832997602487     steps=  101 RMS= 0.62558E-02 Markov E=    -120.296848998591     t=     3542.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58743 E=    -119.585250911128     steps=  165 RMS= 0.72517E-02 Markov E=    -120.296848998591     t=     3542.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58744 E=    -120.163630088481     steps=   76 RMS= 0.61281E-02 Markov E=    -120.296848998591     t=     3542.1
guidesymopt> initial guidesym value for identity orientation=    -20.39526374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84257434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21861429     iterations=    10 aa     -1.71367        0.986292       -0.353580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72748980     iterations=     7 aa     -1.21291         1.56273         1.05240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59841678     iterations=    12 aa      1.10737        -1.69042        -1.23823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59841678     iterations=     7 aa      1.27472         1.61343         1.32797    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85021370     iterations=    11 aa      2.19270        -1.58538        -1.38770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67093450     iterations=    14 aa      2.40031        0.328023E-01     1.12392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84257434     iterations=    12 aa    -0.877311        0.190290        -1.95130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74534466     iterations=    16 aa    -0.577664        0.832345       -0.526819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74534466     iterations=    14 aa     0.371367E-01    -2.32222       -0.977141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58522120     iterations=    10 aa     0.201887         1.32870       -0.368777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67093450     iterations=     7 aa      2.42742        0.190334         1.18110    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17764365     iterations=    21 aa     0.909706       -0.483663        0.360818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47674490     iterations=    14 aa    -0.400279        -1.64864         1.24417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44732827     iterations=    15 aa     0.735920       -0.147605E-01   -0.683796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44732827     iterations=    12 aa    -0.753572        -2.49280        0.792521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47674490     iterations=     8 aa     -1.57037       -0.214853       -0.619957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65844483     iterations=    11 aa     0.299179         2.71616        0.648164    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17764365     iterations=    10 aa      1.10216       -0.145291E-02     1.24141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48562855     iterations=     7 aa     -2.01511       -0.552141        -1.20143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48562855     iterations=    12 aa      1.62191       -0.213003        -2.18192    
guidesymopt> BEST orientation guidesym value     -21.17764365     for aa      1.102155884       -0.1452905853E-02     1.241410382     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1636301     RMS=    0.6128103568E-02
guidesymcheck> mean and sd:         0.4329354485        0.3698560073 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8827955761        1.8827955761       -3.1379965416
guidesymcheck> mean and sd:         0.4528005781        0.3815465806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7898471548        2.9479220112       -3.6740499459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58745 E=    -119.030309004282     steps=  217 RMS= 0.71182E-02 Markov E=    -120.163630088481     t=     3542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58746 E=    -120.279369670108     steps=  107 RMS= 0.65610E-02 Markov E=    -120.163630088481     t=     3542.3
guidesymopt> initial guidesym value for identity orientation=    -20.81602011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53954852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09293947     iterations=     9 aa      2.24257       -0.248677E-01   -0.904081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57122419     iterations=     8 aa    -0.429064       -0.261442        -2.71298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80018085     iterations=    13 aa    -0.375293        -1.04697       -0.526201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67229366     iterations=    10 aa     0.839076         1.99698         1.54599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76535873     iterations=    10 aa     0.372616        0.667380        0.928904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91800463     iterations=    10 aa     0.789098E-01    0.306783         1.44515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76535873     iterations=    12 aa     -1.16578        -2.16452        0.456234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73983776     iterations=    11 aa      1.47783        -1.66225         1.63989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18570810     iterations=    14 aa    -0.782106        -2.34279        -1.34966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91800463     iterations=     8 aa     -1.18209        -2.63446        0.223017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72045870     iterations=    21 aa      2.48389         1.93056        0.498192    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83518735     iterations=    15 aa     -1.17920         1.23624         1.59296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89957571     iterations=    13 aa      3.00806        0.711909       -0.111230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59040033     iterations=    11 aa      2.57699        -1.13297         1.10525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87578066     iterations=     7 aa      1.08232       -0.585430        -2.60795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83518735     iterations=     9 aa      1.34017        0.868441        -1.19086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88582403     iterations=    36 aa     -2.00096       -0.468873       -0.715712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18570810     iterations=     8 aa     -1.12879       -0.674932         2.11491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75892987     iterations=    13 aa    -0.438756E-01     2.32450        -2.20369    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53954852     iterations=    30 aa     -1.93281         1.01381        0.319241    
guidesymopt> BEST orientation guidesym value     -21.53954852     for aa     -1.932805526         1.013810190        0.3192411863     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2793697     RMS=    0.6561029720E-02
guidesymcheck> mean and sd:         0.4195417060        0.3818557058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.0425458645        2.0425458645       -3.0935383743
guidesymcheck> mean and sd:         0.3862149545        0.2882170693 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58747 E=    -119.782149121347     steps=   75 RMS= 0.74421E-02 Markov E=    -120.279369670108     t=     3542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58748 E=    -119.611390735011     steps=   91 RMS= 0.74713E-02 Markov E=    -120.279369670108     t=     3542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58749 E=    -119.781494807002     steps=  128 RMS= 0.70374E-02 Markov E=    -120.279369670108     t=     3542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58750 E=    -120.279482864006     steps=   54 RMS= 0.67581E-02 Markov E=    -120.279369670108     t=     3542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58751 E=    -119.106515866677     steps=   76 RMS= 0.58702E-02 Markov E=    -120.279482864006     t=     3542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58752 E=    -120.004465387329     steps=   82 RMS= 0.63853E-02 Markov E=    -120.279482864006     t=     3542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58753 E=    -119.465558048036     steps=  146 RMS= 0.74282E-02 Markov E=    -120.279482864006     t=     3542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58754 E=    -120.275942450983     steps=   62 RMS= 0.62598E-02 Markov E=    -120.279482864006     t=     3542.8
guidesymopt> initial guidesym value for identity orientation=    -20.78077551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81061119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69871990     iterations=    19 aa      2.03384         1.11928        -1.91039    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44901475     iterations=    17 aa      1.74698         2.09229        -1.43378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23391250     iterations=    10 aa    -0.118249        -2.26273        -1.11226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23391250     iterations=    11 aa      1.33728        -1.56678       -0.230258    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81061119     iterations=    13 aa      3.08485       -0.294104       -0.444458E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81061119     iterations=    18 aa     -3.18333        0.114124        0.416064E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44901475     iterations=    16 aa     0.104236        -1.04540        -1.29819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72704066     iterations=    11 aa     -1.25352        -1.64492       -0.222013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67254163     iterations=    15 aa      1.57356        0.966140        0.985939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81061119     iterations=     7 aa     -2.81502         1.45660        0.672767E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68768639     iterations=     8 aa     -2.53738        0.482922        0.430140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85130040     iterations=    14 aa    -0.693361        -1.69160        0.187832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00872422     iterations=     6 aa     -2.07953        -1.91509        0.527711E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.23391250     iterations=     9 aa    -0.468534        -2.29560        -1.26103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77229494     iterations=     7 aa    -0.505575         1.79352        0.635082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58619201     iterations=     8 aa      1.12655         1.50833         1.21240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77229494     iterations=     9 aa     0.259050        -1.32703        0.626587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83573492     iterations=    17 aa      1.02416       -0.297452        -1.95468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96647810     iterations=    12 aa    -0.902292E-02    -1.16956         1.45643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85473097     iterations=    16 aa     0.146675        0.610964         2.03509    
guidesymopt> BEST orientation guidesym value     -21.44901475     for aa      1.746981974         2.092287241        -1.433780214     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2759425     RMS=    0.6259846934E-02
guidesymcheck> mean and sd:         0.4429958220        0.3956698855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.8482942617        1.8482942617       -3.0564432591
guidesymcheck> mean and sd:         0.4101590796        0.3188266980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58755 E=    -119.479808498227     steps=   68 RMS= 0.66500E-02 Markov E=    -120.275942450983     t=     3542.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58756 E=    -119.668123344080     steps=  111 RMS= 0.73837E-02 Markov E=    -120.275942450983     t=     3542.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58757 E=    -119.239789082313     steps=  112 RMS= 0.60304E-02 Markov E=    -120.275942450983     t=     3543.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58758 E=    -119.726643341826     steps=  164 RMS= 0.69968E-02 Markov E=    -120.275942450983     t=     3543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58759 E=    -120.276957536386     steps=   54 RMS= 0.56732E-02 Markov E=    -120.275942450983     t=     3543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58760 E=    -119.647024238923     steps=   84 RMS= 0.74453E-02 Markov E=    -120.276957536386     t=     3543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58761 E=    -119.161191418805     steps=   81 RMS= 0.71254E-02 Markov E=    -120.276957536386     t=     3543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58762 E=    -120.275623940628     steps=   79 RMS= 0.60882E-02 Markov E=    -120.276957536386     t=     3543.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58763 E=    -119.097260947431     steps=  113 RMS= 0.68062E-02 Markov E=    -120.275623940628     t=     3543.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58764 E=    -119.993843601904     steps=   79 RMS= 0.58119E-02 Markov E=    -120.275623940628     t=     3543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58765 E=    -119.893062570642     steps=   84 RMS= 0.64592E-02 Markov E=    -120.275623940628     t=     3543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58766 E=    -119.337495806840     steps=  120 RMS= 0.74664E-02 Markov E=    -120.275623940628     t=     3543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58767 E=    -119.054483047870     steps=   94 RMS= 0.50999E-02 Markov E=    -120.275623940628     t=     3543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58768 E=    -119.222032049476     steps=   90 RMS= 0.75739E-02 Markov E=    -120.275623940628     t=     3543.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58769 E=    -118.630826352781     steps=  125 RMS= 0.64996E-02 Markov E=    -120.275623940628     t=     3543.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58770 E=    -119.485783629760     steps=   67 RMS= 0.52238E-02 Markov E=    -120.275623940628     t=     3543.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58771 E=    -119.845942533018     steps=  109 RMS= 0.74534E-02 Markov E=    -120.275623940628     t=     3543.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58772 E=    -119.626429963732     steps=  118 RMS= 0.70543E-02 Markov E=    -120.275623940628     t=     3543.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58773 E=    -118.713065708055     steps=  184 RMS= 0.71397E-02 Markov E=    -120.275623940628     t=     3543.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58774 E=    -119.243220908470     steps=  122 RMS= 0.69957E-02 Markov E=    -120.275623940628     t=     3544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58775 E=    -120.275833844794     steps=   79 RMS= 0.64146E-02 Markov E=    -120.275623940628     t=     3544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58776 E=    -118.428665737177     steps=  108 RMS= 0.72927E-02 Markov E=    -120.275833844794     t=     3544.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58777 E=    -120.006492529479     steps=   89 RMS= 0.79024E-02 Markov E=    -120.275833844794     t=     3544.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58778 E=    -119.814822427086     steps=   55 RMS= 0.79491E-02 Markov E=    -120.275833844794     t=     3544.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58779 E=    -120.025463672047     steps=  219 RMS= 0.57496E-02 Markov E=    -120.275833844794     t=     3544.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58780 E=    -120.275060883033     steps=   90 RMS= 0.67631E-02 Markov E=    -120.275833844794     t=     3544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58781 E=    -119.802575213797     steps=   76 RMS= 0.63585E-02 Markov E=    -120.275060883033     t=     3544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58782 E=    -119.542512361793     steps=   76 RMS= 0.79966E-02 Markov E=    -120.275060883033     t=     3544.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58783 E=    -119.534232192129     steps=  123 RMS= 0.79400E-02 Markov E=    -120.275060883033     t=     3544.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58784 E=    -119.710284525325     steps=  111 RMS= 0.75152E-02 Markov E=    -120.275060883033     t=     3544.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58785 E=    -119.695529294033     steps=  198 RMS= 0.71075E-02 Markov E=    -120.275060883033     t=     3544.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58786 E=    -119.012142582939     steps=  141 RMS= 0.76337E-02 Markov E=    -120.275060883033     t=     3544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58787 E=    -120.275943787688     steps=   75 RMS= 0.67135E-02 Markov E=    -120.275060883033     t=     3544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58788 E=    -119.577637933373     steps=   60 RMS= 0.55750E-02 Markov E=    -120.275943787688     t=     3544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58789 E=    -118.421388301269     steps=  154 RMS= 0.72747E-02 Markov E=    -120.275943787688     t=     3545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58790 E=    -119.700983972291     steps=  110 RMS= 0.78015E-02 Markov E=    -120.275943787688     t=     3545.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58791 E=    -119.856831178934     steps=   70 RMS= 0.71000E-02 Markov E=    -120.275943787688     t=     3545.1
guidesymopt> initial guidesym value for identity orientation=    -20.86073450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01723530    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24779764     iterations=    11 aa     0.260465        -2.40690       -0.865328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06184096     iterations=     9 aa      1.89969        -1.57062        -1.47634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24779764     iterations=    10 aa      1.43725        -1.76110       -0.295009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97358239     iterations=    10 aa     -1.71176       -0.808701       -0.533439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84516605     iterations=    11 aa    -0.691716       -0.368147        -1.24665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89392875     iterations=     9 aa      2.78256        -1.48693        0.160726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07917713     iterations=     5 aa    -0.327505       -0.628599E-01    0.535140E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98171202     iterations=     7 aa    -0.460665        -2.04395        -1.11645    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53009281     iterations=    19 aa    -0.446860         2.20959       -0.647707    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53009281     iterations=    20 aa     -1.20292         1.82532       -0.225023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65869213     iterations=    10 aa      1.18848         1.09151        -1.88819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.01723530     iterations=    18 aa    -0.979396       -0.161764        -1.49244    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.53009281     iterations=    13 aa    -0.271815        -1.10722        -1.85768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06184096     iterations=    13 aa     -1.18654        0.527678E-01    -1.18714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00516744     iterations=    15 aa    -0.751377        -2.14735        0.230797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92567423     iterations=     8 aa      2.55144        0.433829       -0.820247E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82371186     iterations=     9 aa      1.60792         1.03172         1.17364    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62318676     iterations=     6 aa      1.54427        0.210957       -0.407052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.24779764     iterations=    12 aa     0.742331        -2.22732       -0.664795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24779764     iterations=    14 aa      2.29944        0.932667        0.986378    
guidesymopt> BEST orientation guidesym value     -21.53009281     for aa    -0.4468603727         2.209592840       -0.6477074869     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8568312     RMS=    0.7100047304E-02
guidesymcheck> mean and sd:         0.4503313219        0.3550366633 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4426806822        0.3498829493 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58792 E=    -118.635327813735     steps=  123 RMS= 0.62109E-02 Markov E=    -119.856831178934     t=     3545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58793 E=    -119.857848448615     steps=   76 RMS= 0.44252E-02 Markov E=    -119.856831178934     t=     3545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58794 E=    -119.422475623616     steps=   84 RMS= 0.54928E-02 Markov E=    -119.857848448615     t=     3545.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58795 E=    -119.856807319607     steps=   52 RMS= 0.66197E-02 Markov E=    -119.857848448615     t=     3545.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58796 E=    -119.872300648004     steps=   57 RMS= 0.71063E-02 Markov E=    -119.856807319607     t=     3545.3
guidesymopt> initial guidesym value for identity orientation=    -20.83132284    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91181233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09947295     iterations=     9 aa     0.613339E-01    0.339600         1.49822    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15866577     iterations=    18 aa      1.79677        -1.45055        0.412974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77275913     iterations=    10 aa     -1.39838       -0.292751        0.731195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87216782     iterations=     9 aa      2.11356       -0.553554         1.95874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09947295     iterations=    13 aa     -2.74400       -0.750829       -0.162195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95611947     iterations=    12 aa     0.686060        0.530107       -0.641171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84141831     iterations=     8 aa     0.650319        0.417421        -1.76943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87216782     iterations=    17 aa    -0.559386        -1.58459       -0.359138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06525289     iterations=    13 aa      1.96233        0.912651       -0.543937    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40736454     iterations=    11 aa     0.336801         2.35836       -0.992976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92656281     iterations=     9 aa     0.774790         1.70186       -0.451331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06525289     iterations=    12 aa     0.352341        -1.13938         1.74916    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40736454     iterations=    12 aa     0.201105       -0.993326        -1.07787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67391770     iterations=    12 aa     -2.32393         1.48300        0.366146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73894197     iterations=    10 aa     0.914270       -0.534105         2.73301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15866577     iterations=    15 aa     0.852765        0.785444        -2.42713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.15866577     iterations=     9 aa      1.34876        -1.83672        0.145573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06525289     iterations=    16 aa     0.318426        -1.13886         1.70155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93967239     iterations=     7 aa    -0.608737         1.26237         2.05796    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09947295     iterations=     6 aa     0.818311        -2.88521        0.443433    
guidesymopt> BEST orientation guidesym value     -21.40736454     for aa     0.2011046191       -0.9933259829        -1.077865845     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8723006     RMS=    0.7106299937E-02
guidesymcheck> mean and sd:         0.4434924848        0.3274385591 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4656101382        0.3562981649 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58797 E=    -118.799564454855     steps=  125 RMS= 0.76350E-02 Markov E=    -119.872300648004     t=     3545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58798 E=    -118.946625008646     steps=  115 RMS= 0.75331E-02 Markov E=    -119.872300648004     t=     3545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58799 E=    -118.921528864388     steps=  124 RMS= 0.73240E-02 Markov E=    -119.872300648004     t=     3545.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58800 E=    -120.019784408161     steps=   98 RMS= 0.79488E-02 Markov E=    -119.872300648004     t=     3545.6
guidesymopt> initial guidesym value for identity orientation=    -20.56430120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12700392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79730677     iterations=    11 aa    -0.385004E-01   -0.472065         2.64968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12700392     iterations=    10 aa      1.10589        0.288092         1.87209    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12700392     iterations=    12 aa     -1.70324         1.36043        0.114602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72200623     iterations=     9 aa     -1.82332        0.799001         2.28706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60620910     iterations=    17 aa    -0.123828        0.693346        0.477921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79674672     iterations=    13 aa      1.92418         1.31928       -0.361354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78076838     iterations=    17 aa     0.224840       -0.145885E-01    -1.72164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79730677     iterations=    12 aa      1.74069        -2.37768       -0.453908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84485403     iterations=    11 aa      1.74462         1.04074       -0.126033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79730677     iterations=    12 aa      2.54752        -1.26683       -0.283164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84485403     iterations=    12 aa     -1.08629       -0.323009       -0.623042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78076838     iterations=    15 aa     -1.68462        -2.41615        0.474957E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79391260     iterations=     9 aa      1.51298        -1.71137        0.237519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93084716     iterations=    10 aa    -0.438272         1.09775         1.87532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79391260     iterations=    18 aa     0.152395        0.919127        -1.23500    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84485403     iterations=    14 aa    -0.717708       -0.862635        0.427327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78076838     iterations=    12 aa      1.61332        -2.62219        0.297045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79674672     iterations=    16 aa      2.38583        0.475929       -0.744804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84485403     iterations=     9 aa    -0.313914        -1.14898         1.18412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75741012     iterations=    18 aa    -0.534885         1.55712        0.694768    
guidesymopt> BEST orientation guidesym value     -21.12700392     for aa      1.105892715        0.2880923589         1.872087035     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0197844     RMS=    0.7948829758E-02
guidesymcheck> mean and sd:         0.4963768737        0.3610348072 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4870588216        0.3639805133 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58801 E=    -120.022455161377     steps=  134 RMS= 0.78221E-02 Markov E=    -120.019784408161     t=     3545.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58802 E=    -120.389416235982     steps=   71 RMS= 0.71130E-02 Markov E=    -120.022455161377     t=     3545.8
guidesymopt> initial guidesym value for identity orientation=    -20.51490849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19733734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83724387     iterations=     9 aa     -2.45229        0.155194E-01   -0.797967    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59948953     iterations=    16 aa    -0.549512        0.218321        -1.61253    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74021797     iterations=     8 aa    -0.108392        -2.39782         1.55859    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19733734     iterations=    11 aa    -0.947306       -0.645403       -0.285489E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83724387     iterations=     9 aa     -2.19607       -0.831532       -0.455908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70344780     iterations=    13 aa     -1.10282        -2.72719         1.16794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83750609     iterations=     8 aa    -0.501453        -1.84034        -1.84577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59948953     iterations=    15 aa     0.750143E-01   -0.680396         2.39099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83750609     iterations=     8 aa    -0.494533         1.62390        -1.02038    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23363390     iterations=     9 aa     0.728464       -0.494735        0.414506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83724387     iterations=    10 aa     0.706100        0.464118       -0.435734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83724387     iterations=    13 aa     -2.07212         1.99523        -1.28075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83724387     iterations=    10 aa    -0.390699        0.962950         2.12367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83724387     iterations=     5 aa      1.01679        -2.39910         1.06297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19733734     iterations=    11 aa      1.97694        0.460197       -0.492495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71432283     iterations=    10 aa      2.62015        0.394660         1.13747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.23032426     iterations=    10 aa     0.446559         1.47334        -2.09460    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23363390     iterations=     7 aa      1.00581        0.722615         2.62987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70219419     iterations=    20 aa    -0.471965        -2.08187        0.978881    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23363390     iterations=    13 aa    -0.335247        -1.00085        -1.98897    
guidesymopt> BEST orientation guidesym value     -21.23363390     for aa    -0.3352465488        -1.000845450        -1.988969071     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3894162     RMS=    0.7112954078E-02
guidesymcheck> mean and sd:         0.4861736008        0.3996109950 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5002658332        0.4696734308 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0221324249        2.8278152124       -3.6351377809
      58        2.3471796996        3.9236162696       -3.4633332321
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58803 E=     -119.4903393668 steps=   58 RMS= 0.51915E-02                               t=     3545.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58804 E=     -119.0507077034 steps=   68 RMS= 0.70839E-02                               t=     3545.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58805 E=    -119.715230723583     steps=  129 RMS= 0.67795E-02 Markov E=    -120.389416235982     t=     3545.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58806 E=    -120.388794832466     steps=   64 RMS= 0.64364E-02 Markov E=    -120.389416235982     t=     3546.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58807 E=    -119.844499916277     steps=  123 RMS= 0.71758E-02 Markov E=    -120.388794832466     t=     3546.1
guidesymopt> initial guidesym value for identity orientation=    -20.11715328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14816008    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48545484     iterations=     9 aa     0.132280         2.75547       -0.488188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58566615     iterations=    14 aa     0.225363        0.337877        0.500309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44370131     iterations=    12 aa     0.418075        -2.37676       -0.326246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75255612     iterations=     9 aa      1.66061       -0.247408         1.74141    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14816008     iterations=    15 aa      1.45786         1.45063        0.195919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91995958     iterations=    17 aa     0.475996E-01    -1.10399        -1.63965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99544137     iterations=     6 aa     0.677597       -0.542755        0.274027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23531625     iterations=    13 aa    -0.286971        0.705892        0.983396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35881044     iterations=    11 aa     -1.73833         1.45157       -0.571040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58566615     iterations=    14 aa     -2.80245       -0.147500       -0.357786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35881044     iterations=    17 aa     0.663924        0.946235         2.06647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99544137     iterations=     8 aa     -2.38674        0.211982        0.740414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58566615     iterations=    16 aa     -1.19546         2.98939       -0.616306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40891649     iterations=    13 aa    -0.673265E-01   -0.198189        0.925610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52251157     iterations=    19 aa     -2.04566       -0.202760        -1.32100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61236048     iterations=    13 aa     0.840047        0.428098       -0.811768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44844507     iterations=     8 aa     0.235857       -0.660499         1.52749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94116775     iterations=     8 aa      1.99508        0.398600        0.991858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29430935     iterations=    13 aa     0.375135        0.301204        -2.53565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47080323     iterations=    11 aa      1.60161       -0.148601        0.705399    
guidesymopt> BEST orientation guidesym value     -21.14816008     for aa      1.457862267         1.450633595        0.1959185809     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8444999     RMS=    0.7175789932E-02
guidesymcheck> mean and sd:         0.4688774232        0.3806834182 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758452194        0.3872320518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.6877661870        2.8581597252       -3.9291178159
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58808 E=    -119.116956071626     steps=  148 RMS= 0.55991E-02 Markov E=    -119.844499916277     t=     3546.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58809 E=    -119.660067935500     steps=  132 RMS= 0.76109E-02 Markov E=    -119.844499916277     t=     3546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58810 E=    -119.847115006113     steps=   79 RMS= 0.67837E-02 Markov E=    -119.844499916277     t=     3546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58811 E=    -119.420661632779     steps=   88 RMS= 0.73221E-02 Markov E=    -119.847115006113     t=     3546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58812 E=    -119.776060429048     steps=   89 RMS= 0.67330E-02 Markov E=    -119.847115006113     t=     3546.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58813 E=    -119.877944006127     steps=   86 RMS= 0.62322E-02 Markov E=    -119.847115006113     t=     3546.5
guidesymopt> initial guidesym value for identity orientation=    -20.34600427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00721705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45782339     iterations=    19 aa      1.73101         2.59756        0.553889    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04779720     iterations=    16 aa      1.20539         2.47969         1.75649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00721705     iterations=    24 aa     -1.82975       -0.667906        -3.53213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70426726     iterations=    14 aa     0.570458E-01    -1.42820       -0.485653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00721705     iterations=     7 aa     -2.03951        -1.82682         1.31582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04779720     iterations=     9 aa    -0.641100        -2.31763        -1.47341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01417088     iterations=    11 aa     -1.09337       -0.244356       -0.666368    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05976512     iterations=    18 aa     -2.06995       -0.719621       -0.770663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51552207     iterations=    10 aa     0.219836        -2.78146        0.486110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04779720     iterations=     8 aa     0.756933        -1.95248       -0.791728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00721705     iterations=    13 aa      1.59156         2.24190        -1.32359    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04779720     iterations=    23 aa      1.40396         2.25582         1.70446    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05976512     iterations=    13 aa     -2.16357       -0.518667       -0.879966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04779720     iterations=    10 aa      1.52456        -1.30226       -0.174638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04779720     iterations=    21 aa     -1.17455        0.115908        0.837063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03508299     iterations=    19 aa    -0.936340        -1.94151        0.463038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69522548     iterations=    13 aa      1.56626         1.12004        -1.39488    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05976512     iterations=     9 aa     0.388566        0.982359        0.374455    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05976512     iterations=    16 aa     0.812499        0.685259       -0.519471    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04779720     iterations=     9 aa     0.270932        -2.16771        -1.07637    
guidesymopt> BEST orientation guidesym value     -21.05976512     for aa     -2.163567211       -0.5186665918       -0.8799659421     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8779440     RMS=    0.6232165590E-02
guidesymcheck> mean and sd:         0.4511158797        0.3489254689 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9198855327        1.9198855327       -2.8467806054
guidesymcheck> mean and sd:         0.4192554258        0.2766572778 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58814 E=    -120.067360695057     steps=  148 RMS= 0.56083E-02 Markov E=    -119.877944006127     t=     3546.6
guidesymopt> initial guidesym value for identity orientation=    -20.39242975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84893778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44686284     iterations=     7 aa     -1.65123        -2.40312        0.554351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44686284     iterations=     4 aa     0.224496       -0.420163        -1.79879    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01059049     iterations=     9 aa     -1.18763        0.900212         2.64297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84893778     iterations=    16 aa     0.509438         2.42899       -0.811767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41733243     iterations=     6 aa     0.120555       -0.775116E-01     2.15472    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01059049     iterations=    11 aa     -2.12062       -0.668340       -0.785398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52706731     iterations=    18 aa     0.911666        0.231828        0.650163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38736523     iterations=    11 aa      1.30161       -0.810525E-01     2.52361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17367636     iterations=    11 aa      1.58907         2.07623        0.588687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33382505     iterations=     6 aa     -2.33041         1.86325       -0.593903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41733243     iterations=     9 aa     0.163644       -0.384460E-01     2.83450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72471450     iterations=    10 aa     -1.17639       -0.178695E-01     1.08906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64926601     iterations=     9 aa    -0.970107         1.34402        -2.67450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36641953     iterations=     8 aa     -1.78732        -1.87701        -1.32909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72471450     iterations=     8 aa    -0.433381         1.08997        -1.06062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52920141     iterations=     9 aa     -1.52469         1.09598       -0.737621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64926601     iterations=    15 aa     -1.16679       -0.576847E-01    -1.03093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41733243     iterations=     9 aa     0.123643       -0.752370E-01     2.20415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64926601     iterations=    12 aa    -0.286564        -1.16216         1.24560    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01059049     iterations=    13 aa      1.09220        0.253595        -1.36635    
guidesymopt> BEST orientation guidesym value     -21.01059049     for aa     -1.187625236        0.9002120722         2.642969153     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0673607     RMS=    0.5608296235E-02
guidesymcheck> mean and sd:         0.4243753139        0.2942882032 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4642931552        0.3433924656 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58815 E=    -119.567807659329     steps=  105 RMS= 0.54997E-02 Markov E=    -120.067360695057     t=     3546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58816 E=    -119.051957523937     steps=   91 RMS= 0.56741E-02 Markov E=    -120.067360695057     t=     3546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58817 E=    -120.070260650477     steps=   91 RMS= 0.59265E-02 Markov E=    -120.067360695057     t=     3546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58818 E=    -118.992640258626     steps=  102 RMS= 0.78709E-02 Markov E=    -120.070260650477     t=     3546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58819 E=    -119.519625216323     steps=   83 RMS= 0.63127E-02 Markov E=    -120.070260650477     t=     3546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58820 E=    -119.685553145042     steps=   82 RMS= 0.71716E-02 Markov E=    -120.070260650477     t=     3547.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58821 E=    -119.653780120571     steps=   92 RMS= 0.54054E-02 Markov E=    -120.070260650477     t=     3547.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58822 E=    -119.066839957099     steps=  170 RMS= 0.61699E-02 Markov E=    -120.070260650477     t=     3547.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58823 E=    -119.768520476984     steps=  109 RMS= 0.69312E-02 Markov E=    -120.070260650477     t=     3547.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58824 E=    -119.857550867708     steps=  173 RMS= 0.60586E-02 Markov E=    -120.070260650477     t=     3547.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58825 E=    -119.157648651667     steps=  150 RMS= 0.67145E-02 Markov E=    -120.070260650477     t=     3547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58826 E=    -119.856839415655     steps=  128 RMS= 0.56274E-02 Markov E=    -120.070260650477     t=     3547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58827 E=    -119.424075430581     steps=   81 RMS= 0.66811E-02 Markov E=    -120.070260650477     t=     3547.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58828 E=    -119.012333007776     steps=  143 RMS= 0.74344E-02 Markov E=    -120.070260650477     t=     3547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58829 E=    -119.946777915022     steps=   88 RMS= 0.62716E-02 Markov E=    -120.070260650477     t=     3547.6
guidesymopt> initial guidesym value for identity orientation=    -20.26825171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31553593    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31369332     iterations=    12 aa    -0.269006       -0.323231       -0.495771    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47133685     iterations=     5 aa      1.79845         1.92005        -1.67167    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58541995     iterations=    17 aa     -2.33879         1.70672         1.17451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31940522     iterations=    18 aa     -2.49327        -1.86676         1.08122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37737617     iterations=     9 aa      2.70828         1.50189        0.742295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53057872     iterations=     8 aa      1.64707        -1.26413        0.562306    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64424029     iterations=     9 aa      2.22388       -0.194712        0.613864    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68158335     iterations=    10 aa     -2.20888       -0.229410       -0.824823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64424029     iterations=     7 aa     -1.03437        0.270329E-01     1.10776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54041396     iterations=    12 aa     -1.17701       -0.167903        -1.61652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54041396     iterations=    16 aa     -1.24805        0.147727E-01    -1.88241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50000279     iterations=    10 aa    -0.931945         2.10454       -0.440706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31553593     iterations=     9 aa     0.918392         3.08626        0.994177E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18904129     iterations=    16 aa     0.351621       -0.174662       -0.757453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37737617     iterations=     7 aa    -0.125221        0.457280       -0.288720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31450645     iterations=     7 aa      2.24869        0.674093        -1.95853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18904129     iterations=     9 aa     -1.08416         2.72143       -0.509967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17538841     iterations=     8 aa    -0.269512        0.512509         2.09418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14652572     iterations=    17 aa     -1.71862         1.48961         1.05481    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68158335     iterations=    11 aa     -2.16020       -0.395366       -0.739405    
guidesymopt> BEST orientation guidesym value     -20.68158335     for aa     -2.208880247       -0.2294104464       -0.8248228707     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9467779     RMS=    0.6271619830E-02
guidesymcheck> mean and sd:         0.4722265419        0.3262103510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4899214375        0.3519159291 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58830 E=    -119.609183375544     steps=   82 RMS= 0.41038E-02 Markov E=    -119.946777915022     t=     3547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58831 E=    -119.529676233947     steps=   68 RMS= 0.66184E-02 Markov E=    -119.946777915022     t=     3547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58832 E=    -118.584263806403     steps=   87 RMS= 0.79223E-02 Markov E=    -119.946777915022     t=     3547.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58833 E=    -119.534303779825     steps=  120 RMS= 0.58052E-02 Markov E=    -119.946777915022     t=     3547.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58834 E=    -119.695536959490     steps=  107 RMS= 0.69023E-02 Markov E=    -119.946777915022     t=     3547.9
guidesymopt> initial guidesym value for identity orientation=    -20.66471493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68581062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62623750     iterations=    11 aa    -0.400205         1.97055        0.819014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50339193     iterations=    11 aa     0.149467         2.71830        0.473783    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28705006     iterations=     9 aa    -0.423242         1.48621        -1.69562    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93319003     iterations=    16 aa    -0.357311         1.14931         1.95493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81483129     iterations=     9 aa     0.681508E-01     1.04115        -1.87341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65084182     iterations=    15 aa     0.956961       -0.695728        0.343634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81483129     iterations=     9 aa    -0.502795        0.747620       -0.664424    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69005731     iterations=    14 aa      1.87594         1.08192       -0.725241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81483129     iterations=    11 aa      2.02468        -1.01328        0.169110    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93319003     iterations=    12 aa    -0.224219        -2.24153        0.774287    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93319003     iterations=     8 aa    -0.198998         1.13577         1.73125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51937255     iterations=     6 aa     -1.33259        -1.03299        -1.62419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68581062     iterations=    16 aa    -0.208647E-01   -0.445276E-01    -1.57581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66684680     iterations=    10 aa    -0.865421       -0.495587       -0.680064    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93319003     iterations=    16 aa     -1.85557        -1.10368       -0.291953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62623750     iterations=     7 aa     -1.08110       -0.693976        -1.00493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81483129     iterations=     9 aa    -0.858388        0.263536        0.606309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51937255     iterations=     9 aa    -0.313308        -1.43870       -0.532410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65084182     iterations=     9 aa    -0.225579        -1.31907        -1.59224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81483129     iterations=     9 aa     0.998972        -2.08782       -0.526206    
guidesymopt> BEST orientation guidesym value     -20.93319003     for aa    -0.2242191518        -2.241531746        0.7742871278     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6955370     RMS=    0.6902296763E-02
guidesymcheck> mean and sd:         0.4483156216        0.3466981872 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.5871407219        1.5871407219       -3.9432526702
      15        1.5893338628        1.5893338628       -3.6558021135
guidesymcheck> suggest replacing atom       15 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58835 E=     -119.7059873212 steps=  113 RMS= 0.78044E-02                               t=     3548.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58836 E=     -120.1005566269 steps=  130 RMS= 0.51038E-02                               t=     3548.1
guidesymcheck> mean and sd:         0.4531591310        0.3242487728 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4920314996        1.9007486386       -3.0940383582
guidesymcheck> new minimum improves the energy from     -119.6955370     to     -120.1005566    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58837 E=    -120.157112569899     steps=  127 RMS= 0.51116E-02 Markov E=    -120.100556626875     t=     3548.2
guidesymopt> initial guidesym value for identity orientation=    -20.35547695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78020428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78020428     iterations=     9 aa     0.378742        -2.12675       -0.789058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48803512     iterations=     7 aa     -2.17499        0.394522        -2.36505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32957040     iterations=    10 aa    -0.749038        0.198361        -1.72373    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32079202     iterations=    12 aa      1.57245         1.88404        0.621966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20511742     iterations=     4 aa      1.16707       -0.870493       -0.598332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20511742     iterations=    18 aa     0.835508        -1.29260        -1.17104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48799790     iterations=     9 aa     0.830194       -0.671789E-01     1.20045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42356911     iterations=    18 aa    -0.351321       -0.896688        -1.68476    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96494869     iterations=     7 aa     -1.30814        -1.69305        0.192471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28269778     iterations=     8 aa      2.47676        -1.52681        0.271536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75484362     iterations=    16 aa    -0.569336       -0.828265        0.704562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38694043     iterations=    20 aa    -0.460410E-01    0.196115E-01    0.864653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25123844     iterations=    16 aa     -2.61818       -0.154113         1.53651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20511742     iterations=     9 aa    -0.382086        -1.94322        -2.27625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42356911     iterations=    16 aa      1.06782        0.216641         2.29734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43197218     iterations=    16 aa     -1.66166        -2.93047         1.05601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22407082     iterations=    10 aa    -0.377291         2.13081        -1.41493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48803512     iterations=    13 aa      1.08188         1.32858       -0.861471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13721236     iterations=     9 aa    -0.980990        -1.66070         2.14803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21845055     iterations=    14 aa      2.52529        -1.31167       -0.135094E-01
guidesymopt> BEST orientation guidesym value     -20.96494869     for aa     -1.308135298        -1.693046973        0.1924706368     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1571126     RMS=    0.5111613085E-02
guidesymcheck> mean and sd:         0.4710508789        0.3319540959 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4429914773        0.2932773066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58838 E=    -120.162856666669     steps=  101 RMS= 0.68640E-02 Markov E=    -120.157112569899     t=     3548.2
guidesymopt> initial guidesym value for identity orientation=    -20.36154115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75072716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47910715     iterations=     8 aa     -1.84271        0.842716         1.75249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27357487     iterations=    12 aa     0.315692        0.755993        -2.01531    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53058370     iterations=    10 aa     0.631541       -0.484085        0.347196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40955228     iterations=    14 aa      2.50886        0.247119       -0.473431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27241944     iterations=     7 aa      1.26041       -0.800747       -0.393110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29831503     iterations=     9 aa      1.57840        0.704510         1.79697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38409738     iterations=     9 aa    -0.923565         1.95398       -0.274415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72956255     iterations=    11 aa    -0.941179       -0.316997       -0.505239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27241944     iterations=    15 aa      1.14338         1.43356         1.88451    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96709798     iterations=     6 aa    -0.617129         1.17501         2.32667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40955228     iterations=     8 aa      1.27465         2.13588        0.326062    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96709798     iterations=    20 aa     0.972577        0.347015       -0.740605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75072716     iterations=    11 aa      2.11795       -0.327393        0.735601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15749645     iterations=     8 aa      1.66641       -0.354986        -1.25628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39134550     iterations=    17 aa    -0.265962       -0.535337        -2.62816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14577770     iterations=     8 aa    -0.150093        0.260218        -1.32101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15749645     iterations=    15 aa     -1.59531         1.10785        -1.78832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72956255     iterations=    11 aa     0.874166         2.05610        0.642830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72956255     iterations=    10 aa     -1.83508         2.18731         1.51829    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96709798     iterations=    21 aa     0.100383         1.08988         1.32631    
guidesymopt> BEST orientation guidesym value     -20.96709798     for aa     0.9725772865        0.3470145320       -0.7406047417     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1628567     RMS=    0.6864031085E-02
guidesymcheck> mean and sd:         0.4406488663        0.2826536739 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4624628963        0.3200897371 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58839 E=    -119.829015510881     steps=   89 RMS= 0.57034E-02 Markov E=    -120.162856666669     t=     3548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58840 E=    -120.020176598851     steps=   93 RMS= 0.66564E-02 Markov E=    -120.162856666669     t=     3548.4
guidesymopt> initial guidesym value for identity orientation=    -20.24267485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64741446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06259860     iterations=     9 aa    -0.639725        -1.61921        -1.08593    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64741446     iterations=    11 aa     -1.94496        -1.87353        -1.62009    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94253946     iterations=    14 aa      2.22199       -0.953497       -0.970342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48901850     iterations=    17 aa     0.979765        0.516543         2.48221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29010437     iterations=     6 aa      2.70033       -0.810668        0.957292E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94253946     iterations=     7 aa    -0.174973        -1.03046         1.60565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46279247     iterations=    17 aa     0.490115         1.68103       -0.367298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46279247     iterations=    13 aa     -2.28037        0.312521         1.93764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64741446     iterations=     8 aa     -1.23469       -0.735217         2.32832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06281615     iterations=    13 aa     -2.01112       -0.304819        0.742530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48901850     iterations=    15 aa     0.471001       -0.672405       -0.198698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48901850     iterations=     7 aa      1.64610         2.18880        -1.16349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19096161     iterations=    10 aa     -2.04892       -0.721498        -1.18292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46279247     iterations=     6 aa    -0.781553        -1.23641       -0.874428    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94253946     iterations=    12 aa     0.445532        -1.19846         2.52528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10250561     iterations=    19 aa      1.17588        0.799419        0.788284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45046797     iterations=    13 aa      1.99732        0.497045         1.60764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46279247     iterations=    11 aa     0.970032        -1.16537         1.19130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48901850     iterations=    14 aa     -1.60992         1.67412        0.499037E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94253946     iterations=    13 aa    -0.949999       -0.856558E-01   -0.814688    
guidesymopt> BEST orientation guidesym value     -20.94253946     for aa    -0.1749730207        -1.030462457         1.605652488     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0201766     RMS=    0.6656392024E-02
guidesymcheck> mean and sd:         0.4454267742        0.4055390352 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7441825890        1.7441825890       -3.7403671841
      53        1.8047365939        1.8047365939       -3.7696709446
guidesymcheck> suggest replacing atom       53 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58841 E=     -118.8624057092 steps=   81 RMS= 0.74598E-02                               t=     3548.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58842 E=     -119.2036790963 steps=   82 RMS= 0.72093E-02                               t=     3548.5
guidesymcheck> mean and sd:         0.4173602502        0.3426972492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7711450617        1.8755709984       -3.3332175977
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58843 E=    -119.650079730741     steps=  123 RMS= 0.75646E-02 Markov E=    -120.020176598851     t=     3548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58844 E=    -119.398585649630     steps=  111 RMS= 0.63215E-02 Markov E=    -120.020176598851     t=     3548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58845 E=    -119.757119651642     steps=  103 RMS= 0.44556E-02 Markov E=    -120.020176598851     t=     3548.7
guidesymopt> initial guidesym value for identity orientation=    -20.14489201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49976612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25939558     iterations=    20 aa    -0.360644        -1.31742       -0.411889    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49976612     iterations=    13 aa     -1.30809        -1.69175        0.566411E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33992833     iterations=    11 aa      1.12996        -1.46217       -0.108309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37112201     iterations=     6 aa    -0.102159       -0.127601E-01     2.40991    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37112201     iterations=    10 aa    -0.542758E-01    0.595883E-01    0.498673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26611144     iterations=    23 aa    -0.177079         2.64464       -0.512249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33992833     iterations=    15 aa      1.26453        -1.34572        0.262557E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49976612     iterations=    14 aa     0.183971         1.03241        0.966468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08559251     iterations=    11 aa     -2.05345         1.34888        0.683860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87585630     iterations=    11 aa     -1.96251        0.275477       -0.341952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33493543     iterations=    10 aa     0.240653         2.39789       -0.851683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01234979     iterations=     8 aa      1.27939        -2.18578       -0.423312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12845945     iterations=    10 aa      1.08795       -0.330085        0.149123    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.49976612     iterations=     8 aa     -1.06289         1.01140         2.67021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08559251     iterations=    11 aa     -1.63456         1.74970        0.469023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87585630     iterations=    13 aa      1.07910       -0.642896        -1.15524    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49976612     iterations=    13 aa      1.24346        -2.17070         1.29209    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49976612     iterations=    12 aa      1.15432       -0.100503        -1.71921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25939558     iterations=    16 aa      1.79921        0.991183        -1.42796    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.49976612     iterations=    15 aa    -0.298588         1.12508         1.74511    
guidesymopt> BEST orientation guidesym value     -20.49976612     for aa     -1.308086951        -1.691754346        0.5664111469E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7571197     RMS=    0.4455642822E-02
guidesymcheck> mean and sd:         0.4888763214        0.3139250406 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5162394828        0.3741582904 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.8357203518        2.6578782928       -3.4952384580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58846 E=    -119.837172551168     steps=  121 RMS= 0.67219E-02 Markov E=    -119.757119651642     t=     3548.8
guidesymopt> initial guidesym value for identity orientation=    -20.05946478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28543164    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35469971     iterations=     7 aa     -2.27869       -0.474427       -0.730200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23472460     iterations=    14 aa     -1.14367       -0.978109         2.53389    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35469971     iterations=    16 aa     -1.94014        -1.13950       -0.392318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77764181     iterations=    10 aa     0.426305        0.643224         1.99563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21161669     iterations=     8 aa      1.09893         1.54572        -1.03310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24220060     iterations=    21 aa     -2.43959       -0.254875        0.780889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24040201     iterations=     6 aa      1.74823         1.95357        -1.05004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23472460     iterations=    13 aa     -1.05809        0.309765        0.838574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05493107     iterations=    17 aa     -1.09997        -1.47995       -0.298924    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35469971     iterations=    15 aa    -0.675940E-01     1.00397         1.37993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26310117     iterations=    15 aa      1.95106         1.53515       -0.535519E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35469971     iterations=    11 aa     -2.42880        0.180207       -0.992204    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.35469971     iterations=     8 aa     0.821615        0.460105       -0.704475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23472460     iterations=     8 aa      2.19382         1.01881         1.32251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23472460     iterations=    15 aa      1.80018        -1.05486        0.268980    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23472460     iterations=    35 aa      2.14558       -0.285125        0.740233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05493107     iterations=    12 aa    -0.419667E-01     1.34818        0.776760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86448892     iterations=     9 aa     0.913738         1.85221        -2.20018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79671680     iterations=    13 aa      2.00728        -1.52188        0.604793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92009676     iterations=     9 aa    -0.219278        0.218204E-01    0.880250E-01
guidesymopt> BEST orientation guidesym value     -20.35469971     for aa    -0.6759400554E-01     1.003973966         1.379931761     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8371726     RMS=    0.6721904631E-02
guidesymcheck> mean and sd:         0.5235293604        0.3825804867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6799144562        1.6799144562       -3.3967510089
guidesymcheck> mean and sd:         0.5300824764        0.3894259244 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7966986192        2.9975364723       -2.6925036783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58847 E=    -119.284985105896     steps=  108 RMS= 0.69346E-02 Markov E=    -119.837172551168     t=     3548.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58848 E=    -119.333261902357     steps=  115 RMS= 0.79945E-02 Markov E=    -119.837172551168     t=     3549.0
guidesymopt> initial guidesym value for identity orientation=    -19.72617316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21366499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18793542     iterations=    14 aa      1.99715       -0.729534        0.545903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85245545     iterations=    13 aa     -1.14028        -1.01337         1.74395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18793542     iterations=     8 aa      1.92129         1.93456         1.60193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06382658     iterations=    26 aa     -2.11558         1.93376         1.72066    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24118457     iterations=    14 aa     -1.63120        -1.53398       -0.470331E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72544165     iterations=    32 aa     -1.13926        0.228875         1.92556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96688745     iterations=    13 aa    -0.150514        -1.02399         2.89209    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89027696     iterations=    17 aa     -1.45502         1.07900        -1.08121    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18793542     iterations=    10 aa      1.41122         1.00882        -2.91974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01206994     iterations=    23 aa    -0.945824         1.14089         1.66109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96688745     iterations=    10 aa     0.393572E-01    -2.88279        -1.02332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06382658     iterations=    19 aa    -0.634532       -0.918708        0.591309    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89245607     iterations=     9 aa     -1.99481       -0.940369         1.70101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01206994     iterations=    16 aa     -1.55798        0.765706         2.30121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06382658     iterations=     9 aa     0.610353         2.05228        0.787857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96688745     iterations=    10 aa      1.56942        -2.05741       -0.670460    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.24118457     iterations=    12 aa    -0.415870        -2.27993        0.627286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06382658     iterations=    19 aa      1.14385         1.72729        0.433978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95555570     iterations=    12 aa     -1.21080         2.27907        -1.47700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96688745     iterations=     8 aa      1.96533         1.68737        0.676212    
guidesymopt> BEST orientation guidesym value     -20.24118457     for aa     -1.631196793        -1.533981842       -0.4703314449E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.3332619     RMS=    0.7994491535E-02
guidesymcheck> mean and sd:         0.5303420077        0.4481775111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.5823846616        2.5823846616       -3.5559003108
guidesymcheck> mean and sd:         0.4920466787        0.3265375670 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4969643782        2.7739177439       -3.2916010658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58849 E=    -119.375298514627     steps=  100 RMS= 0.65138E-02 Markov E=    -119.333261902357     t=     3549.1
guidesymopt> initial guidesym value for identity orientation=    -19.84252631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35293835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93175517     iterations=    10 aa    -0.430934        -1.79128         1.54400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92389991     iterations=    17 aa      2.57790         2.05223       -0.197704    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28464007     iterations=     8 aa     0.930457         2.49105       -0.774664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30661587     iterations=    12 aa     -2.01270        -1.97003         1.34259    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35293835     iterations=     7 aa     0.243029         1.12557        -1.84686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69607243     iterations=     9 aa     -1.55389         2.52210        0.700544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97384768     iterations=    22 aa      1.00797        -2.16354        0.268453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76287160     iterations=     9 aa     0.445642        -1.66960        0.690579E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09056207     iterations=     8 aa      1.20191        -2.41393         1.55011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09056207     iterations=     8 aa      1.10250       -0.214146        -1.23568    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65649168     iterations=    14 aa     -2.24186       -0.631455       -0.539768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67512003     iterations=    12 aa      1.60723        0.325303E-01    -2.76463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35293835     iterations=    10 aa      1.28714        -1.75034       -0.196113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03608225     iterations=    11 aa    -0.341235E-01    0.115639         1.06341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77517177     iterations=    10 aa     -1.70273       -0.627177E-01    -1.21696    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65649168     iterations=    12 aa     -2.36920         1.11959        -1.15392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92389991     iterations=    20 aa     0.157348        0.151773         1.47183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35293835     iterations=    18 aa    -0.611788        0.763139       -0.237678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94713660     iterations=     9 aa     -2.24529         1.42264         1.59112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72487415     iterations=    11 aa    -0.281598        0.811256        -2.21646    
guidesymopt> BEST orientation guidesym value     -20.65649168     for aa     -2.241859165       -0.6314549673       -0.5397678651     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3752985     RMS=    0.6513841408E-02
guidesymcheck> mean and sd:         0.4351186115        0.3847189918 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.6620439887        1.6620439887       -3.5817038337
      25        1.9518589943        1.9518589943       -3.6723006858
guidesymcheck> suggest replacing atom       25 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58850 E=     -117.5974040909 steps=   81 RMS= 0.70454E-02                               t=     3549.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58851 E=     -119.3767836739 steps=   43 RMS= 0.73554E-02                               t=     3549.2
guidesymcheck> mean and sd:         0.4205595239        0.3231508055 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58852 E=    -119.094573832177     steps=   68 RMS= 0.65652E-02 Markov E=    -119.375298514627     t=     3549.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58853 E=    -118.545907390838     steps=   87 RMS= 0.68087E-02 Markov E=    -119.375298514627     t=     3549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58854 E=    -118.732833732131     steps=   94 RMS= 0.76077E-02 Markov E=    -119.375298514627     t=     3549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58855 E=    -119.511066807415     steps=  103 RMS= 0.76524E-02 Markov E=    -119.375298514627     t=     3549.4
guidesymopt> initial guidesym value for identity orientation=    -19.73696408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50959022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95856066     iterations=    29 aa     -1.59642        0.479926E-01   -0.202527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77357179     iterations=    11 aa    -0.278917         1.77087        0.555053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58441979     iterations=    14 aa     -1.72403         1.39139        -1.83638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99454315     iterations=    11 aa    -0.705393       -0.431761        0.165582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96724468     iterations=     9 aa    -0.832413         2.19376        -2.03963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08681389     iterations=    18 aa     0.866560       -0.984340E-01     1.34663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33650636     iterations=     7 aa      2.28029        0.397696         1.11287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08681389     iterations=    13 aa    -0.125553       -0.902569        -1.65580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95561265     iterations=    11 aa     0.130424        0.149619         1.65538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33650636     iterations=    13 aa      2.16293       -0.325176        0.771277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95561265     iterations=    11 aa     -2.94130        0.389169       -0.406114E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71744463     iterations=     8 aa      1.36246        0.643288        -1.54822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97290299     iterations=    14 aa      1.21524        0.725076         2.02593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07141214     iterations=    18 aa     -1.06590        0.347856        -2.28049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95670929     iterations=    14 aa     -1.67268       -0.460321        -2.14069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99454315     iterations=    22 aa      1.92885        -1.81263        -1.08758    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50959022     iterations=    29 aa      1.06490       -0.179972        -1.97037    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.50959022     iterations=    11 aa     -2.06044        -1.00037       -0.479827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92632180     iterations=     8 aa     0.898882       -0.484199        0.561328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86405429     iterations=     7 aa    -0.170862        -2.66551       -0.754238    
guidesymopt> BEST orientation guidesym value     -20.50959022     for aa      1.064901163       -0.1799721041        -1.970366624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5110668     RMS=    0.7652368817E-02
guidesymcheck> mean and sd:         0.4422062344        0.3690699136 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.6627236475        1.6627236475       -3.4041353890
      58        1.8162243335        1.8162243335       -3.5741354032
guidesymcheck> suggest replacing atom       58 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58856 E=     -119.6852494111 steps=  109 RMS= 0.75213E-02                               t=     3549.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58857 E=     -118.3927293946 steps=  103 RMS= 0.64932E-02                               t=     3549.6
guidesymcheck> mean and sd:         0.4435476211        0.3918716358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.5386817624        3.2169315469       -3.1370776154
guidesymcheck> new minimum improves the energy from     -119.5110668     to     -119.6852494    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58858 E=    -119.853817515113     steps=   66 RMS= 0.47818E-02 Markov E=    -119.685249411137     t=     3549.6
guidesymopt> initial guidesym value for identity orientation=    -20.14856788    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08173319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31906232     iterations=    21 aa    -0.806431        -1.64155         1.43089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39025924     iterations=    14 aa     0.877309        -1.70154        -2.15650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63080497     iterations=    15 aa     -1.56337         1.37473        0.148440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42099896     iterations=    12 aa    -0.610924        0.361101        0.690773E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62349383     iterations=    17 aa      1.84486         1.19788       -0.122980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63080497     iterations=    10 aa      1.24085        0.282221         1.89465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48850063     iterations=    10 aa      2.45891       -0.125300        -1.18521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16008958     iterations=     7 aa    -0.533038         1.38958        0.591680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18803242     iterations=    11 aa     -1.50561       -0.996124        -1.65048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62349383     iterations=     9 aa    -0.753161       -0.570524       -0.688831E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94109131     iterations=     7 aa     -1.44752         1.62370         2.10346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64982031     iterations=    15 aa     0.704674         2.59554       -0.766948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09838478     iterations=     6 aa     0.481580        0.642650        -1.46281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48850063     iterations=    20 aa    -0.304970         2.23254        0.711046    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31628934     iterations=    14 aa     0.229227        0.896068        0.810200    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31628934     iterations=    13 aa    -0.206223        0.998442         1.64459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09838478     iterations=    11 aa    -0.970355        0.125446         2.48159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39025924     iterations=    16 aa      1.07178        -1.43907        -1.93685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08173319     iterations=    15 aa     0.512728        -2.11679       -0.680234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26614448     iterations=    11 aa     0.858933         1.31839         1.49634    
guidesymopt> BEST orientation guidesym value     -21.31628934     for aa    -0.2062229240        0.9984420310         1.644594201     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8538175     RMS=    0.4781840824E-02
guidesymcheck> mean and sd:         0.3487467048        0.2357250604 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.1300800912        1.1300800912       -3.2769122601
guidesymcheck> mean and sd:         0.3476162784        0.2314836955 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58859 E=    -119.551842952129     steps=   97 RMS= 0.79330E-02 Markov E=    -119.853817515113     t=     3549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58860 E=    -119.649909212520     steps=  129 RMS= 0.77871E-02 Markov E=    -119.853817515113     t=     3549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58861 E=    -119.331534091866     steps=   62 RMS= 0.65261E-02 Markov E=    -119.853817515113     t=     3549.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58862 E=    -119.340858001174     steps=   97 RMS= 0.71951E-02 Markov E=    -119.853817515113     t=     3549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58863 E=    -119.103804153885     steps=   61 RMS= 0.76635E-02 Markov E=    -119.853817515113     t=     3549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58864 E=    -118.983683948815     steps=   62 RMS= 0.57348E-02 Markov E=    -119.853817515113     t=     3549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58865 E=    -119.842993997125     steps=  151 RMS= 0.78739E-02 Markov E=    -119.853817515113     t=     3550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58866 E=    -119.854031953801     steps=   62 RMS= 0.73412E-02 Markov E=    -119.853817515113     t=     3550.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58867 E=    -119.863098884318     steps=   88 RMS= 0.49555E-02 Markov E=    -119.854031953801     t=     3550.1
guidesymopt> initial guidesym value for identity orientation=    -20.08063572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94568608    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21861778     iterations=     6 aa      1.09762       -0.507003        -2.42454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19496259     iterations=    17 aa      2.76514        -1.01884       -0.674825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97076738     iterations=    10 aa      2.67801        0.673899       -0.111916    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50682964     iterations=    12 aa     -1.30674         2.15926       -0.163143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48837247     iterations=     9 aa    -0.925878E-02   -0.900345        -1.32006    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21861778     iterations=    11 aa     0.986781        0.118185        -1.44064    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94568608     iterations=    15 aa     -1.54324        -2.13616        -1.46744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60926624     iterations=     8 aa      2.32565       -0.511009        -1.01837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16150070     iterations=    11 aa      1.10134        0.927513        -1.28024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94568608     iterations=    13 aa     0.167872         1.17168        -1.72612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94568608     iterations=    10 aa     0.991879E-01    -2.25599       -0.885335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94568608     iterations=    19 aa    -0.974597        -2.28090        -1.30817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94568608     iterations=    20 aa    -0.788323E-03     1.13621        -1.47445    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10255744     iterations=     9 aa     0.114453        0.183751        -2.78506    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21861778     iterations=    11 aa      1.56991        -2.12415         1.23589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58715543     iterations=    21 aa     -1.93466        0.847487        0.531832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41972196     iterations=     8 aa     -1.10703       -0.597156        -1.01986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16150070     iterations=     9 aa     -1.61144        -1.16346        -1.14758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39911948     iterations=    10 aa      2.41184       -0.495760        0.280717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33805599     iterations=     9 aa     -1.60735       -0.464255        -1.94656    
guidesymopt> BEST orientation guidesym value     -21.21861778     for aa      1.569906551        -2.124149103         1.235894727     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8630989     RMS=    0.4955537432E-02
guidesymcheck> mean and sd:         0.3614936869        0.2420740483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3539766902        0.2297477554 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58868 E=    -119.615801954258     steps=   77 RMS= 0.53242E-02 Markov E=    -119.863098884318     t=     3550.2
guidesymopt> initial guidesym value for identity orientation=    -20.40059080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25934629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65404894     iterations=    13 aa    -0.736859       -0.759131       -0.318539    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48578321     iterations=    10 aa    -0.995917E-01   -0.304965E-01    0.264550    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25934629     iterations=    14 aa      1.50228        0.964704        -3.11647    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89111318     iterations=     6 aa      1.25022         2.11328        -1.35962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43103639     iterations=     6 aa    -0.707726         1.54632        0.592624    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.53798822     iterations=    12 aa     -2.25048       -0.511766       -0.629035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80767800     iterations=     8 aa      2.22842       -0.892605        -1.11576    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53798822     iterations=    10 aa     -2.39294        0.852045        -1.13950    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.53798822     iterations=    12 aa    -0.373144        -2.27929        0.635413    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53798822     iterations=    16 aa      2.65213        -1.47545         1.44195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48578321     iterations=    16 aa    -0.372819E-01   -0.123288         2.22237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80767800     iterations=    14 aa      1.91738        -1.80316        -1.40635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35177556     iterations=     6 aa    -0.187261        0.263263         2.75858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80767800     iterations=    16 aa      1.63391         1.39646        0.662168E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50286871     iterations=    12 aa      1.27767        -1.08234         1.67796    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53798822     iterations=    14 aa    -0.613922         1.03306         2.35731    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.53798822     iterations=    16 aa     0.871217E-01    0.975219         1.23795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62070407     iterations=    10 aa     -1.78955       -0.128983        0.107011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77418063     iterations=    10 aa    -0.883234       -0.366597        0.867704E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73720404     iterations=    10 aa      2.21467         1.60351       -0.968545    
guidesymopt> BEST orientation guidesym value     -21.53798822     for aa    -0.6139217636         1.033062680         2.357313630     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.6158020     RMS=    0.5324158565E-02
guidesymcheck> mean and sd:         0.3583580596        0.2637287070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3509826854        0.2537914279 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58869 E=    -119.615423040457     steps=   66 RMS= 0.63766E-02 Markov E=    -119.615801954258     t=     3550.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58870 E=    -119.534600209057     steps=  157 RMS= 0.65120E-02 Markov E=    -119.615423040457     t=     3550.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58871 E=    -119.027335536185     steps=  175 RMS= 0.53160E-02 Markov E=    -119.615423040457     t=     3550.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58872 E=    -118.297240793888     steps=   86 RMS= 0.64095E-02 Markov E=    -119.615423040457     t=     3550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58873 E=    -118.639197930301     steps=   94 RMS= 0.79075E-02 Markov E=    -119.615423040457     t=     3550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58874 E=    -117.787236484414     steps=   79 RMS= 0.72809E-02 Markov E=    -119.615423040457     t=     3550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58875 E=    -119.023128977029     steps=   95 RMS= 0.58862E-02 Markov E=    -119.615423040457     t=     3550.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58876 E=    -118.917536246351     steps=  111 RMS= 0.79318E-02 Markov E=    -119.615423040457     t=     3550.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58877 E=    -119.293714926864     steps=  100 RMS= 0.58901E-02 Markov E=    -119.615423040457     t=     3550.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58878 E=    -119.731128395281     steps=  103 RMS= 0.78201E-02 Markov E=    -119.615423040457     t=     3550.8
guidesymopt> initial guidesym value for identity orientation=    -20.06002709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16926316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15920047     iterations=    15 aa     -2.87428        0.919227       -0.242640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92524518     iterations=    17 aa      2.04686       -0.644120        0.485962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40671116     iterations=    17 aa     0.104380        0.268575        -2.39582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45925815     iterations=    14 aa    -0.428493         2.39322         1.48592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35408462     iterations=    14 aa    -0.339707         1.54377        0.163252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35408462     iterations=    16 aa     -1.55924        0.872365         1.44067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73678237     iterations=    15 aa     0.533075         2.16725        0.533523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92524518     iterations=    11 aa      2.25649        0.568884         1.08533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55462219     iterations=    16 aa      2.43936       -0.296291        -1.31994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92524518     iterations=    25 aa      1.35540        -1.62117       -0.191561    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16926316     iterations=    18 aa    -0.428686         1.08415         2.10865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76400215     iterations=     7 aa     0.586204         2.42044       -0.937874    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16926316     iterations=    14 aa      1.06077       -0.754319        -2.53604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92524518     iterations=    12 aa      2.12010       -0.446312        0.598256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35408462     iterations=     7 aa      1.85994       -0.469280         1.80924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92524518     iterations=    11 aa    -0.432632        0.973808       -0.795138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92524518     iterations=    17 aa     -1.03241        -1.13199         2.69273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40671116     iterations=    10 aa    -0.123654        0.189222       -0.507144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92524518     iterations=     9 aa      2.24213        0.119204        0.886742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21286284     iterations=    12 aa    -0.826133        -1.37964       -0.704751    
guidesymopt> BEST orientation guidesym value     -21.16926316     for aa      1.060767227       -0.7543190421        -2.536035322     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7311284     RMS=    0.7820127462E-02
guidesymcheck> mean and sd:         0.3836733033        0.2535662451 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4061119119        0.3003395717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4063090524        1.6057077298       -3.2455886444
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58879 E=    -119.799760910960     steps=  124 RMS= 0.68315E-02 Markov E=    -119.731128395281     t=     3550.9
guidesymopt> initial guidesym value for identity orientation=    -20.27464512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09289674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30091632     iterations=     7 aa     -2.55149        -1.34784       -0.758132    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09289674     iterations=    15 aa      2.29445        0.820685         1.09728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98550478     iterations=    11 aa      1.85249         2.08508        -1.28549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09289674     iterations=     6 aa      2.19870       -0.426903        0.568067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33779213     iterations=    13 aa     -1.21938        -1.28861        -1.40162    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22160693     iterations=    23 aa      1.06716       -0.489930E-01    -1.55641    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22160693     iterations=    13 aa     -2.37014        0.671937        -1.12050    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22160693     iterations=    16 aa     -1.68108        -1.40677       -0.120987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88945728     iterations=    14 aa     -1.13640        0.998514        -2.70857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53888195     iterations=    14 aa     -2.75944         1.83467        0.385735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88945728     iterations=    16 aa    -0.440722       -0.934324        0.551348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09289674     iterations=     9 aa     0.961167E-01     1.10808        -1.74527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43989906     iterations=    10 aa      1.83441        0.102498       -0.762058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64960697     iterations=     8 aa     -1.06597         1.43855        -1.70781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88945728     iterations=     8 aa      2.07500        0.678963       -0.596403    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22160693     iterations=    15 aa    -0.148249         1.07470         1.65312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33779213     iterations=    13 aa      1.40486         1.15594        -1.58606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88945728     iterations=     9 aa      2.21164        0.309634       -0.792137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88945728     iterations=    10 aa     -1.92281         1.91031         1.51228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09289674     iterations=    12 aa      2.25546       -0.210128        0.673490    
guidesymopt> BEST orientation guidesym value     -21.22160693     for aa     -2.370138337        0.6719366633        -1.120499539     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7997609     RMS=    0.6831519818E-02
guidesymcheck> mean and sd:         0.4166145337        0.2909209908 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4031056603        1.4031056603       -3.2951314440
guidesymcheck> mean and sd:         0.4100659007        0.2712703615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58880 E=    -119.267731907238     steps=   97 RMS= 0.78276E-02 Markov E=    -119.799760910960     t=     3551.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58881 E=    -120.191648855471     steps=   67 RMS= 0.62041E-02 Markov E=    -119.799760910960     t=     3551.1
guidesymopt> initial guidesym value for identity orientation=    -20.20256056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15958232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51855122     iterations=     8 aa      2.00889        -2.23217       -0.413071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15958232     iterations=    10 aa    -0.707970        -2.37408        -1.19941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95874542     iterations=    11 aa     0.654870         2.40298        -1.02380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94610101     iterations=     8 aa     0.373479        -1.16789         1.93511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50725311     iterations=    17 aa      1.97421        -1.53145         2.02137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34615144     iterations=     8 aa     0.986546         1.25881         2.17101    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40036848     iterations=    10 aa     0.857217E-01     1.86242         2.40404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95874542     iterations=    15 aa    -0.504623         2.25796       -0.574333    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15958232     iterations=    11 aa      1.42438        -1.63602       -0.160759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59021543     iterations=    14 aa    -0.340224        -1.85584         1.85495    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95874542     iterations=    25 aa     0.467728       -0.769926       -0.406744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40036848     iterations=    14 aa     0.923754        -1.17471        -1.53758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95874542     iterations=    12 aa    -0.492877        -1.02590        -2.22275    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15958232     iterations=    25 aa      1.59306        -1.46604       -0.338038E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15958232     iterations=    19 aa     -1.69471        -2.14835        -1.45235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15974310     iterations=     5 aa      1.60642        0.293264         2.66059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36658843     iterations=    12 aa     -1.27416       -0.416413        0.808599    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51855122     iterations=    10 aa     0.301168         2.97228        0.399437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59021543     iterations=    13 aa    -0.824608        -1.49941         1.40427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40036848     iterations=     9 aa      1.04229       -0.995157        -1.30821    
guidesymopt> BEST orientation guidesym value     -21.15958232     for aa     -1.694714384        -2.148347764        -1.452348484     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1916489     RMS=    0.6204108996E-02
guidesymcheck> mean and sd:         0.4166425727        0.2937677133 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4033834991        0.2646469322 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58882 E=    -119.239539161388     steps=  111 RMS= 0.79220E-02 Markov E=    -120.191648855471     t=     3551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58883 E=    -120.191286120744     steps=   74 RMS= 0.49904E-02 Markov E=    -120.191648855471     t=     3551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58884 E=    -119.943004732472     steps=   69 RMS= 0.68274E-02 Markov E=    -120.191286120744     t=     3551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58885 E=    -120.225335712655     steps=   60 RMS= 0.77426E-02 Markov E=    -120.191286120744     t=     3551.3
guidesymopt> initial guidesym value for identity orientation=    -20.02437779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11300663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08946744     iterations=     9 aa     -2.01913       -0.921142       -0.401306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66528185     iterations=    10 aa    -0.595391       -0.731891        0.115687    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15568528     iterations=     9 aa     -2.26739        0.196371         1.98410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73674088     iterations=    15 aa      1.06006        0.271808E-02     1.48386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66528185     iterations=    22 aa    -0.582510       -0.742661        0.148584    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66528185     iterations=    11 aa      2.34054        0.826801E-01   -0.848131    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11300663     iterations=     7 aa     0.499278         1.11587        -2.27352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28665653     iterations=     6 aa      1.47680       -0.702087        0.520836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17104432     iterations=     8 aa     0.705668E-01   -0.468769        -2.27000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72895573     iterations=    15 aa     0.897666       -0.133046         1.26334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22365780     iterations=     7 aa     0.522607         1.81588         1.06818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13239193     iterations=     8 aa     -2.13707       -0.865442        -1.90316    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11300663     iterations=    17 aa    -0.994831        0.124563         1.12672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72895573     iterations=    25 aa     -2.35916        0.397939        0.653624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17104432     iterations=     9 aa    -0.753402E-01   -0.539684        -2.83218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63190002     iterations=    23 aa      2.05113        -1.52053        -1.57858    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08946744     iterations=    19 aa     -1.09666        -1.91405        0.296300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08946744     iterations=    10 aa      1.42672        -2.21206         1.32498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28027873     iterations=    10 aa     0.285581        -2.17941        -1.66488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17104432     iterations=    11 aa     0.765873         2.98243       -0.587263    
guidesymopt> BEST orientation guidesym value     -21.11300663     for aa     0.4992776994         1.115865306        -2.273522725     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2253357     RMS=    0.7742561505E-02
guidesymcheck> mean and sd:         0.4037756337        0.2845243621 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210345284        0.3059121439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58886 E=    -119.881061806040     steps=   73 RMS= 0.77184E-02 Markov E=    -120.225335712655     t=     3551.4
guidesymopt> initial guidesym value for identity orientation=    -20.19240803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00872809    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44589605     iterations=     8 aa    -0.328050        -1.50039        -1.04103    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24643067     iterations=    13 aa     0.895626        0.405743       -0.612601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85014475     iterations=    14 aa    -0.385518        -1.17182        -1.95059    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91421203     iterations=    17 aa    -0.751380       -0.569277       -0.305545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91421203     iterations=    17 aa      2.29178        0.292619       -0.742635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91421203     iterations=    16 aa     -1.08876        0.248548        -1.89684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52416137     iterations=    10 aa     0.339134        -2.12836         2.28721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91421203     iterations=    15 aa      2.39319       -0.496917        -1.05506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51541003     iterations=    10 aa     -1.75501       -0.675311       -0.635796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39370266     iterations=    23 aa      2.71243         1.05414        -1.03511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85014475     iterations=     8 aa    -0.198833        -1.15774        -1.69395    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24643067     iterations=     9 aa      1.08018       -0.103472        -1.55913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91421203     iterations=     9 aa    -0.304120         2.36421        0.935710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40141640     iterations=     8 aa      1.73981        -2.07038        0.293974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28218284     iterations=     7 aa      1.24052        -1.07703       -0.741934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00872809     iterations=    13 aa    -0.860460        0.372728        0.675787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91421203     iterations=    12 aa    -0.967296         1.19905        -3.01036    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24643067     iterations=    11 aa      1.03949        0.707465E-01    -1.26472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06778406     iterations=    12 aa     0.986884        0.236574         1.99458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18537733     iterations=    13 aa    -0.513671       -0.696619         1.45056    
guidesymopt> BEST orientation guidesym value     -21.24643067     for aa     0.8956260754        0.4057430502       -0.6126013874     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8810618     RMS=    0.7718443259E-02
guidesymcheck> mean and sd:         0.4011383883        0.2791745834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4130361749        0.3101454480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5234685121        2.1493752491       -3.2784823233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58887 E=    -118.707740059380     steps=   72 RMS= 0.55994E-02 Markov E=    -119.881061806040     t=     3551.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58888 E=    -119.664279997516     steps=   72 RMS= 0.66175E-02 Markov E=    -119.881061806040     t=     3551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58889 E=    -119.999632737755     steps=   87 RMS= 0.57618E-02 Markov E=    -119.881061806040     t=     3551.5
guidesymopt> initial guidesym value for identity orientation=    -20.34972983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90944698    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20989457     iterations=    24 aa     -1.98163         1.92578        -1.48013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.14955860     iterations=    12 aa     0.914499       -0.961031E-01     1.31753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90944698     iterations=     8 aa      1.92058       -0.755268        0.628405    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20989457     iterations=    11 aa      1.51242        -2.15134         1.38601    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20989457     iterations=    19 aa     -1.87126        -1.10517       -0.298040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14955860     iterations=     7 aa     -1.25494         1.92742       -0.190674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39551284     iterations=    16 aa     0.636442        -1.36582        0.586502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58729518     iterations=    10 aa     0.266981        0.942041E-01   -0.951713    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20989457     iterations=    11 aa     -2.19826         1.40327        -1.36623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11524471     iterations=    14 aa      1.32212        -1.12681         3.12014    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20989457     iterations=    13 aa      1.11791       -0.154195        -1.68810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26065209     iterations=     7 aa     -1.61559        0.947812         1.79011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88876083     iterations=    16 aa     -1.01444        -1.02292         2.67419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11524471     iterations=    13 aa    -0.987110        0.911949        -2.43597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14955860     iterations=    11 aa     -1.07265         2.04528       -0.287070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60547734     iterations=    11 aa    -0.339331        0.746687       -0.366204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39322318     iterations=    13 aa     0.660253       -0.714229        -1.42906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90944698     iterations=     7 aa      2.01529       -0.557890        0.755622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64545880     iterations=    19 aa    -0.827580        -2.27700         1.65561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.11524471     iterations=    11 aa      1.83325         1.12732       -0.801493E-01
guidesymopt> BEST orientation guidesym value     -21.20989457     for aa      1.117914528       -0.1541952438        -1.688097853     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9996327     RMS=    0.5761847991E-02
guidesymcheck> mean and sd:         0.4115096085        0.2715905103 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4161398067        0.3003881880 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5843744067        2.4192996853       -3.2411982562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58890 E=    -119.467035625233     steps=  107 RMS= 0.72863E-02 Markov E=    -119.999632737755     t=     3551.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58891 E=    -118.711767942713     steps=  144 RMS= 0.73880E-02 Markov E=    -119.999632737755     t=     3551.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58892 E=    -120.100471234415     steps=   88 RMS= 0.75097E-02 Markov E=    -119.999632737755     t=     3551.7
guidesymopt> initial guidesym value for identity orientation=    -20.41751633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16336924    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16336924     iterations=    13 aa    -0.173936         1.13256        -1.30417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00400230     iterations=    15 aa     -1.21079       -0.865216        -3.06738    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16336924     iterations=    11 aa     -1.15622       -0.680482         2.16498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21463299     iterations=     9 aa      1.05812        0.250289        -1.11982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55996834     iterations=    16 aa      2.48596        -1.42082       -0.921083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92818048     iterations=    12 aa     -1.88037         2.02682         1.43438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16336924     iterations=    15 aa      2.14515         1.12844         1.30496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92818048     iterations=    19 aa     0.958868         1.99224        0.388183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40977218     iterations=    13 aa     0.849645        -2.19498         1.91057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00400230     iterations=    11 aa      1.04407        0.470534         2.24565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92818048     iterations=    12 aa    -0.442860       -0.866489        0.591833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55996834     iterations=    10 aa     0.226643       -0.727353         1.99131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92818048     iterations=    15 aa      2.33120       -0.537916E-01   -0.868391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16336924     iterations=    12 aa     0.952609        -1.89987       -0.497432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42702633     iterations=     5 aa      1.18383       -0.101669        0.692301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56398704     iterations=    18 aa      2.00874         2.30857        0.236412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55996834     iterations=    10 aa     0.898651E-01   -0.713580         1.65501    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21463299     iterations=    11 aa     -2.19005       -0.383984       -0.782582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.16336924     iterations=    10 aa     0.644579        -2.06456       -0.686008    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39615997     iterations=    11 aa     0.439354       -0.497371       -0.706266    
guidesymopt> BEST orientation guidesym value     -21.21463299     for aa     -2.190053572       -0.3839838068       -0.7825824469     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1004712     RMS=    0.7509747633E-02
guidesymcheck> mean and sd:         0.4287744870        0.3241779131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5017351498        1.5017351498       -3.3647604591
guidesymcheck> mean and sd:         0.4087294422        0.3057714282 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7579596361        2.6812134541       -3.2172628872
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58893 E=    -119.317148535695     steps=  114 RMS= 0.76765E-02 Markov E=    -120.100471234415     t=     3551.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58894 E=    -119.833646122069     steps=  129 RMS= 0.68745E-02 Markov E=    -120.100471234415     t=     3551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58895 E=    -120.207836057016     steps=   78 RMS= 0.79471E-02 Markov E=    -120.100471234415     t=     3552.0
guidesymopt> initial guidesym value for identity orientation=    -20.29765874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21974563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98113153     iterations=     9 aa    -0.248508        0.933663         1.40467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04871245     iterations=    16 aa    -0.643892       -0.997391        -2.44458    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21974563     iterations=    15 aa      1.79689         2.02370         1.62477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04871245     iterations=    14 aa     -2.27378        0.527362        0.604346    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21974563     iterations=     9 aa     -1.48262        -2.11732        -1.53893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43610738     iterations=     6 aa      1.24708        0.318668        0.674153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52023889     iterations=    14 aa      1.11338        -1.71471         1.61142    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21974563     iterations=     8 aa      1.14514         1.17968        -2.73697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10636392     iterations=    22 aa    -0.744380       -0.551556       -0.251499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10636392     iterations=    14 aa     0.403773         2.26958        0.668160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52074155     iterations=     8 aa     -1.61848         1.25786         1.41622    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21974563     iterations=     8 aa     -1.22278       -0.321162         1.76898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52939697     iterations=     9 aa    -0.646918         1.86741       -0.223676E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04871245     iterations=     8 aa      1.03282        0.375002         2.12954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10636392     iterations=    15 aa      1.35085        -2.78632        -1.46233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33878360     iterations=     6 aa     0.428284         1.60191        -1.07146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49094137     iterations=     9 aa    -0.807044        -3.07420       -0.274389    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21974563     iterations=    15 aa      1.27925        -1.62254       -0.200684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10052346     iterations=    18 aa      1.03928        -2.19754         1.26531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04871245     iterations=    12 aa      1.08680         2.34941        -1.13772    
guidesymopt> BEST orientation guidesym value     -21.21974563     for aa     -1.222783471       -0.3211615116         1.768978433     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2078361     RMS=    0.7947085432E-02
guidesymcheck> mean and sd:         0.4199763889        0.3065305455 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4256040741        1.4256040741       -2.6432163423
guidesymcheck> mean and sd:         0.4433704293        0.3358786257 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5898649692        2.1398684319       -3.5805197895
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58896 E=    -119.306430447039     steps=  142 RMS= 0.62704E-02 Markov E=    -120.207836057016     t=     3552.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58897 E=    -119.140374740430     steps=   77 RMS= 0.78527E-02 Markov E=    -120.207836057016     t=     3552.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58898 E=    -119.438673087058     steps=   85 RMS= 0.69012E-02 Markov E=    -120.207836057016     t=     3552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58899 E=    -119.506010522067     steps=   59 RMS= 0.73417E-02 Markov E=    -120.207836057016     t=     3552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58900 E=    -120.251547928917     steps=   93 RMS= 0.61776E-02 Markov E=    -120.207836057016     t=     3552.3
guidesymopt> initial guidesym value for identity orientation=    -20.36185267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34529452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.21805134     iterations=     9 aa     -1.13776        0.466847        -2.12893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20206323     iterations=    16 aa    -0.559745E-01     1.11080         1.41705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.20206323     iterations=    14 aa    -0.823103        -1.99461        0.397924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61678692     iterations=    10 aa    -0.279387        -2.41874         1.95652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69660952     iterations=    11 aa     -1.68067         1.21062         1.42633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46591787     iterations=    11 aa     0.280708E-01   -0.357852       -0.883915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37517242     iterations=     6 aa      2.57275        0.487599        -1.06361    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.34529452     iterations=    19 aa     -1.10472        -2.19948        -1.40885    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.34529452     iterations=     9 aa     -1.13753        0.155635         1.12885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00556589     iterations=     8 aa     0.473810       -0.781694       -0.431169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00556589     iterations=    10 aa    -0.824178        -1.00264        -2.65016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20206323     iterations=    13 aa      1.18173       -0.706575        -2.44399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60113524     iterations=    13 aa     -2.12563         2.38638       -0.587517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20206323     iterations=     5 aa     -1.50000        -1.51495       -0.577906E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69660952     iterations=    18 aa     -1.99511        0.911084         1.64939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00556589     iterations=    21 aa      1.03027        0.129101         1.69470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37517242     iterations=    14 aa      2.81172       -0.662841        -1.27352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21805134     iterations=    16 aa     -1.03326       -0.162705        -1.16222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55736477     iterations=    14 aa    -0.444056       -0.201950       -0.279633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49963272     iterations=    10 aa     0.535612         2.57715         1.87467    
guidesymopt> BEST orientation guidesym value     -21.34529452     for aa     -1.137530176        0.1556348905         1.128851825     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2515479     RMS=    0.6177558593E-02
guidesymcheck> mean and sd:         0.4146677973        0.3375708874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6249686553        1.6249686553       -3.4258574265
guidesymcheck> mean and sd:         0.4311306618        0.3673461076 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58901 E=    -119.725047083433     steps=  122 RMS= 0.76632E-02 Markov E=    -120.251547928917     t=     3552.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58902 E=    -119.396833985459     steps=   97 RMS= 0.60522E-02 Markov E=    -120.251547928917     t=     3552.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58903 E=    -120.236956245680     steps=   79 RMS= 0.72910E-02 Markov E=    -120.251547928917     t=     3552.5
guidesymopt> initial guidesym value for identity orientation=    -19.95293872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03135965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68244769     iterations=    18 aa      1.01810        0.323494       -0.954849    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03135965     iterations=    11 aa     -2.23482        -1.78838        -1.68849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90180319     iterations=     9 aa    -0.690653       -0.697500       -0.746094E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59447205     iterations=    10 aa      1.52222         2.12290        -1.31429    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03135965     iterations=    14 aa    -0.803140        0.721834       -0.244309E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25729847     iterations=     9 aa    -0.665108         2.00897        -1.58636    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03135965     iterations=    10 aa    -0.127200         1.16981        -1.32958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27981136     iterations=     9 aa     -1.29168         1.22743         1.27281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25729847     iterations=     9 aa     -1.69853        0.558725       -0.342310    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03135965     iterations=     6 aa      2.17042       -0.739267E-01    0.822946    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03135965     iterations=    15 aa    -0.855213        0.660271        0.110093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02172612     iterations=    10 aa      1.63097         1.61034         1.23139    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02172612     iterations=     8 aa     0.561811E-01    -2.43997        -1.45716    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68244769     iterations=    35 aa     -2.31553        0.260330        -1.06073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59447205     iterations=    22 aa     0.803296       -0.537406        0.499001    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03135965     iterations=    21 aa      1.51159        -1.40243       -0.363079E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27981136     iterations=    11 aa     -2.04934       -0.176765        -2.13891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09540065     iterations=    12 aa    -0.184420        0.135186        -1.39836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04211252     iterations=    10 aa      2.91355       -0.355389        0.515478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15619873     iterations=    11 aa     -2.63447        -1.08348       -0.253865    
guidesymopt> BEST orientation guidesym value     -21.03135965     for aa      1.065891499        -1.791596720       -0.3877101258     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2369562     RMS=    0.7291029553E-02
guidesymcheck> mean and sd:         0.4128887722        0.3559628059 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.5145256187        1.5145256187       -3.2714574143
      45        1.9019390809        1.9019390809       -3.4102236581
guidesymcheck> suggest replacing atom       45 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58904 E=     -119.3427183757 steps=   96 RMS= 0.77857E-02                               t=     3552.6
guidesymcheck> suggest replacing atom       40 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58905 E=     -119.8528296980 steps=   90 RMS= 0.75160E-02                               t=     3552.6
guidesymcheck> mean and sd:         0.4146965956        0.3227854450 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58906 E=    -119.431623395455     steps=   94 RMS= 0.75875E-02 Markov E=    -120.236956245680     t=     3552.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58907 E=    -120.254068566053     steps=   71 RMS= 0.72007E-02 Markov E=    -120.236956245680     t=     3552.7
guidesymopt> initial guidesym value for identity orientation=    -19.95693757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05045404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64115424     iterations=     8 aa     -1.40032         1.67357       -0.206874E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32894789     iterations=     8 aa     0.837598         1.44043       -0.757964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65044362     iterations=    15 aa    -0.873060E-01     1.02583         1.77834    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97177691     iterations=     7 aa     0.242345E-01     2.28138        0.808027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22158923     iterations=     8 aa    -0.404552         1.85346        0.283637    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64115424     iterations=    19 aa     0.868367         2.29611        -1.12441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97177691     iterations=    14 aa     -1.13026        0.153935        -1.76218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14077167     iterations=     8 aa    -0.530679         1.27339         1.32516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64115424     iterations=    13 aa      1.04519       -0.104968         1.38460    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26023644     iterations=    10 aa     0.292052         1.62102        -1.46243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22158923     iterations=    18 aa     -2.53747       -0.155289E-02     1.83923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17186131     iterations=     8 aa     0.449318        0.662898E-01     2.44736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11025372     iterations=    12 aa     0.981869       -0.410089       -0.432681    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05045404     iterations=    15 aa    -0.279689E-01    -2.24923        -1.02951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64890274     iterations=    17 aa    -0.446270        0.910225         1.79451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65044362     iterations=    13 aa     -1.43420        -1.75065        0.203110    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97177691     iterations=    19 aa      1.14935         1.83734        0.203040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72568512     iterations=    12 aa     -2.00834       -0.774341       -0.569531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65044362     iterations=    18 aa     0.201762        -2.45580        0.957296    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05045404     iterations=    11 aa     0.358443         1.26999        -2.01112    
guidesymopt> BEST orientation guidesym value     -21.05045404     for aa    -0.2796886717E-01    -2.249232965        -1.029509500     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2540686     RMS=    0.7200680264E-02
guidesymcheck> mean and sd:         0.4194077168        0.3602644620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9581886815        1.9581886815       -3.4583482088
guidesymcheck> mean and sd:         0.4121848708        0.3059657612 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58908 E=    -120.298638114102     steps=   69 RMS= 0.79031E-02 Markov E=    -120.254068566053     t=     3552.8
guidesymopt> initial guidesym value for identity orientation=    -19.97395293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06517614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80554852     iterations=    10 aa     -1.58967         2.07775         1.37532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26218498     iterations=     6 aa     0.343185        0.408842E-01    -1.44594    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70620815     iterations=    25 aa     -2.30354        0.958433        -1.27523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08952635     iterations=    10 aa     -1.75302       -0.877593       -0.956429    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28356190     iterations=     8 aa      1.34098        0.405170        0.618436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50849067     iterations=    15 aa     0.325278       -0.925627       -0.716119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50849067     iterations=    15 aa     0.447114       -0.857725       -0.453967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29755397     iterations=    11 aa    -0.649490        0.137121        -1.61904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29935827     iterations=     9 aa     0.583234        -1.33624        -1.51993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23136569     iterations=     6 aa     -1.60948       -0.984492         2.04732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50849067     iterations=    12 aa      1.13400        0.561727         2.35009    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06517614     iterations=     7 aa     -1.17846        -2.22802        -1.44559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70620815     iterations=    20 aa     0.576588        0.820661        0.260072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50849067     iterations=    13 aa     -1.19390         1.83416       -0.169611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37676468     iterations=    11 aa     0.131873       -0.817741       -0.780013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15245052     iterations=     8 aa     -2.38958        -2.11254        0.568983    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06517614     iterations=    14 aa      2.11929       -0.350478        0.669014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15711329     iterations=     9 aa    -0.186211       -0.115158         1.71918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10686885     iterations=     9 aa      1.82385        0.792037        0.900438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29935827     iterations=    10 aa     -1.06278         1.67484        -1.01677    
guidesymopt> BEST orientation guidesym value     -21.06517614     for aa      2.119293498       -0.3504775940        0.6690141470     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2986381     RMS=    0.7903091222E-02
guidesymcheck> mean and sd:         0.4106650725        0.3296190447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8234574331        1.8234574331       -3.5306965221
guidesymcheck> mean and sd:         0.4055322582        0.2853095098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58909 E=    -119.308034098977     steps=  124 RMS= 0.67747E-02 Markov E=    -120.298638114102     t=     3552.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58910 E=    -120.302931832614     steps=   83 RMS= 0.71714E-02 Markov E=    -120.298638114102     t=     3552.9
guidesymopt> initial guidesym value for identity orientation=    -19.88125394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90771094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68814451     iterations=    12 aa     -1.09029         2.25592         1.27044    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19269473     iterations=    13 aa     -1.19666         1.42117        -1.20869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68814451     iterations=    12 aa      2.28277        -1.07995        -1.29481    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90771094     iterations=     8 aa      1.58120        -1.36691       -0.155213E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02166275     iterations=     7 aa     -1.90001        0.905540         1.88870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05532930     iterations=     9 aa     -1.32495         1.47042         2.06328    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90771094     iterations=    16 aa     -1.16824       -0.212982         1.57789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68814451     iterations=    11 aa     0.894068        -1.08381         2.58069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19269473     iterations=    13 aa      1.12010         1.13757         1.34126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05626393     iterations=    10 aa    -0.850063         2.60604       -0.397475E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68814451     iterations=    15 aa      1.43929        -2.69713        -1.57185    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90771094     iterations=    13 aa      1.50331        -1.45363       -0.831222E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90771094     iterations=     8 aa     -1.17595       -0.343962         1.75910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38760491     iterations=    15 aa      1.00118        0.251953         1.89299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03307236     iterations=    13 aa      1.81788        0.538152         1.02502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26942945     iterations=    10 aa     -2.04671        0.823565         1.59042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47697689     iterations=    13 aa    -0.402505        -2.23476        0.368956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02166275     iterations=    14 aa     0.880910         1.42757       -0.516752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68814451     iterations=    11 aa    -0.744595         2.30890         1.15549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26415687     iterations=    11 aa     -1.00444         1.73341        -1.76428    
guidesymopt> BEST orientation guidesym value     -20.90771094     for aa      1.581202303        -1.366910411       -0.1552125054E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3029318     RMS=    0.7171371779E-02
guidesymcheck> mean and sd:         0.4217242931        0.3241179919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6319528626        1.6319528626       -3.5549657155
guidesymcheck> mean and sd:         0.3968759093        0.2868925980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.2668182969        1.6177162185       -3.3381242818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58911 E=    -119.737379393086     steps=   61 RMS= 0.77000E-02 Markov E=    -120.302931832614     t=     3553.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58912 E=    -120.527289023202     steps=  107 RMS= 0.60470E-02 Markov E=    -120.302931832614     t=     3553.1
guidesymopt> initial guidesym value for identity orientation=    -19.78505705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87358661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04204679     iterations=    13 aa     -1.49993       -0.631056        0.326350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98739123     iterations=    15 aa      1.01946         1.04193       -0.878098E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58806835     iterations=    18 aa    -0.850525       -0.547851       -0.421106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52411323     iterations=    16 aa      1.84280        -2.18929         1.29374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52411323     iterations=    16 aa    -0.976782        0.959463         3.01533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94500218     iterations=     7 aa     -2.79924       -0.571012        0.460310    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87358661     iterations=    12 aa    -0.635648        -2.32831        -1.24657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27259083     iterations=    13 aa     0.812321         2.44961        -1.07184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04623993     iterations=    13 aa    -0.152886       -0.947293E-02    0.608406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58806835     iterations=    14 aa     -1.11197        0.945179        -2.65525    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87358661     iterations=    10 aa     -1.08423        0.137871         1.04888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52411323     iterations=     6 aa     -2.28791       -0.507546       -0.491806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28025930     iterations=     7 aa     0.906346        0.256058         1.50736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86164912     iterations=     7 aa     0.413775       -0.409845         1.53125    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87358661     iterations=    18 aa     -1.13585       -0.723611E-01     1.38782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04623993     iterations=     8 aa    -0.123891       -0.136597         2.14925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05204917     iterations=     5 aa     0.364598       -0.280227        -3.01416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14310509     iterations=     8 aa      1.49461         1.30190        -1.12251    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87358661     iterations=    12 aa     -1.14400       -0.122269         1.46361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51094399     iterations=    14 aa     0.895066        0.434791       -0.576207    
guidesymopt> BEST orientation guidesym value     -20.87358661     for aa     -1.084234005        0.1378709963         1.048884761     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5272890     RMS=    0.6047004332E-02
guidesymcheck> mean and sd:         0.4281821753        0.3220982793 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.6316990148        1.6316990148       -2.8663840840
guidesymcheck> mean and sd:         0.4437748295        0.3205513072 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58913 E=    -120.513730912654     steps=   56 RMS= 0.50029E-02 Markov E=    -120.527289023202     t=     3553.1
guidesymopt> initial guidesym value for identity orientation=    -19.77258554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84014638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21529820     iterations=    10 aa     -1.77853         1.50933        0.159395E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49150274     iterations=    23 aa      1.10102       -0.763022        -2.45000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25910668     iterations=    11 aa    -0.491816        -1.12143        -2.68321    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84014638     iterations=    12 aa      2.24848        0.418512         1.02820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25910668     iterations=    10 aa     -2.33953        0.818492E-01    0.494244    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84014638     iterations=    17 aa      2.18520       -0.163511        0.750700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87470311     iterations=     6 aa     0.112753       -0.539335         2.18598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98867075     iterations=     8 aa      1.64795        0.983716        -1.50133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21562773     iterations=    33 aa     -2.42420       -0.266442        0.867938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87084588     iterations=    14 aa    -0.727727         1.62277         1.41140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95651566     iterations=     7 aa      1.44613       -0.741189        -1.01580    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84014638     iterations=    11 aa     0.522819         1.24103        -2.22514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95651566     iterations=     8 aa     0.449994         1.79269         1.75318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48171012     iterations=     8 aa    -0.902579       -0.470734       -0.576989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09973599     iterations=     7 aa     0.856653E-01    -2.15059        0.283348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31673293     iterations=    10 aa     0.213008        0.899760        0.504348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84439508     iterations=    19 aa     0.449203       -0.441730        -1.35476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48171012     iterations=    15 aa      1.04934         1.88269        0.310231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25910668     iterations=    20 aa     0.732431       -0.435474       -0.329718E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25910668     iterations=    10 aa     0.894220        0.429113         1.79817    
guidesymopt> BEST orientation guidesym value     -20.84014638     for aa     0.5228189076         1.241030022        -2.225139773     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5137309     RMS=    0.5002868154E-02
guidesymcheck> mean and sd:         0.4261720401        0.3252620928 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4912747136        1.4912747136       -2.7965661100
guidesymcheck> mean and sd:         0.4486525351        0.3322057318 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58914 E=    -119.206085222656     steps=  135 RMS= 0.73593E-02 Markov E=    -120.513730912654     t=     3553.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58915 E=    -119.809230810222     steps=   71 RMS= 0.78484E-02 Markov E=    -120.513730912654     t=     3553.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58916 E=    -120.261840316877     steps=   67 RMS= 0.54501E-02 Markov E=    -120.513730912654     t=     3553.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58917 E=    -119.118362864887     steps=   95 RMS= 0.73093E-02 Markov E=    -120.513730912654     t=     3553.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58918 E=    -118.733877372017     steps=  132 RMS= 0.51199E-02 Markov E=    -120.513730912654     t=     3553.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58919 E=    -120.513501669504     steps=   55 RMS= 0.59226E-02 Markov E=    -120.513730912654     t=     3553.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58920 E=    -120.186374547533     steps=  216 RMS= 0.64652E-02 Markov E=    -120.513501669504     t=     3553.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58921 E=    -120.658219548050     steps=   58 RMS= 0.58812E-02 Markov E=    -120.513501669504     t=     3553.6
guidesymopt> initial guidesym value for identity orientation=    -19.80878170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88026822    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72581335     iterations=    11 aa    -0.323799         2.31515         1.02074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05037454     iterations=    10 aa     0.666076         1.60229         1.48118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72581335     iterations=     9 aa      2.23715        -1.19312        -1.33203    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90667985     iterations=    10 aa     -1.83848         1.93340       -0.540293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90667985     iterations=    12 aa     -2.37188         1.03253       -0.263749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37565271     iterations=    12 aa     -2.37806        0.355596        0.581518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72581335     iterations=     8 aa      2.31030       -0.748746        -1.18879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16543626     iterations=    11 aa      2.08482        -1.52217        0.247962E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24352125     iterations=    16 aa    -0.454978         1.80416        0.412267    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88026822     iterations=    16 aa      1.77754         2.09393         1.56770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88867467     iterations=    11 aa    -0.960923        -2.10957         1.73753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03283297     iterations=     9 aa     -1.40591         2.01894        0.902517    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88026822     iterations=    11 aa     -1.01123        0.332494        0.738715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72581335     iterations=     5 aa      2.31636       -0.288517        -1.01329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92998904     iterations=    12 aa     -1.71630       -0.571596        -2.48065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76367714     iterations=     8 aa    -0.932606        0.529381        -1.10161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05037454     iterations=     7 aa      1.30249        -1.13354        -1.45450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81628940     iterations=     6 aa      1.06924       -0.628114        -1.07410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01236844     iterations=    22 aa    -0.751421         1.51944        0.667541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11320201     iterations=    15 aa    -0.149812       -0.770287        0.694581    
guidesymopt> BEST orientation guidesym value     -20.88026822     for aa    -0.1920238550         1.096629130        -1.214721986     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6582195     RMS=    0.5881163683E-02
guidesymcheck> mean and sd:         0.4412488412        0.3180676257 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4670540203        1.4670540203       -3.0245546862
guidesymcheck> mean and sd:         0.4386589132        0.2993682544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58922 E=    -118.770828405289     steps=  125 RMS= 0.76928E-02 Markov E=    -120.658219548050     t=     3553.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58923 E=    -119.037773135181     steps=   73 RMS= 0.74711E-02 Markov E=    -120.658219548050     t=     3553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58924 E=    -120.193386916232     steps=   65 RMS= 0.67847E-02 Markov E=    -120.658219548050     t=     3553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58925 E=    -120.360724574166     steps=   66 RMS= 0.61395E-02 Markov E=    -120.658219548050     t=     3553.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58926 E=    -118.839932126025     steps=   73 RMS= 0.77301E-02 Markov E=    -120.658219548050     t=     3553.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58927 E=    -120.571729289286     steps=  111 RMS= 0.75773E-02 Markov E=    -120.658219548050     t=     3554.0
guidesymopt> initial guidesym value for identity orientation=    -19.84930158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14323140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52415618     iterations=     9 aa     -1.06708        0.184699        0.947799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32367100     iterations=    13 aa      2.09616        0.195903        -1.96772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32367100     iterations=    11 aa     0.886345         1.41319       -0.710805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14323140     iterations=     8 aa    -0.336724         1.43683         1.58595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45609427     iterations=    18 aa     -1.41060       -0.497710        -3.38256    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88777543     iterations=    14 aa      2.34527        -1.88223         1.44381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79536762     iterations=    25 aa     -1.13274        0.536221        -2.10455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52415618     iterations=    16 aa     0.415743E-01     1.18211        -1.63655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23297760     iterations=    10 aa     -1.97477        -1.37174        -1.98786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79536762     iterations=    25 aa      1.94550        0.928940       -0.333785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32367100     iterations=    14 aa      1.97387        0.418090        -1.83164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14323140     iterations=    13 aa     0.715409         1.07907        0.219693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45609427     iterations=     8 aa      1.66296         2.14925        -1.10541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32367100     iterations=     9 aa    -0.656389         1.54167        0.762251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06883077     iterations=    19 aa     0.781339         1.36925         2.05377    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88777543     iterations=    19 aa     -2.09385       -0.815956       -0.328426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79536762     iterations=    13 aa     0.251588         2.24635        0.825809    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14323140     iterations=     9 aa     0.998617        -1.96143         1.53645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79536762     iterations=    16 aa     0.334111        -1.17951         2.00519    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88777543     iterations=     9 aa     -2.05376       -0.899360       -0.284031    
guidesymopt> BEST orientation guidesym value     -20.88777543     for aa     -2.093851496       -0.8159555441       -0.3284256604     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5717293     RMS=    0.7577339179E-02
guidesymcheck> mean and sd:         0.4449020927        0.3815045852 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8338940757        1.8338940757       -3.1468028701
guidesymcheck> mean and sd:         0.4217510400        0.3529737888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6445306943        1.9733945373       -3.1840698088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58928 E=    -119.566775171437     steps=  137 RMS= 0.72004E-02 Markov E=    -120.571729289286     t=     3554.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58929 E=    -119.503664101779     steps=  102 RMS= 0.79349E-02 Markov E=    -120.571729289286     t=     3554.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58930 E=    -119.207398935607     steps=  123 RMS= 0.73419E-02 Markov E=    -120.571729289286     t=     3554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58931 E=    -119.980121951065     steps=   72 RMS= 0.76300E-02 Markov E=    -120.571729289286     t=     3554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58932 E=    -119.406645745408     steps=   69 RMS= 0.62601E-02 Markov E=    -120.571729289286     t=     3554.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58933 E=    -120.416761163405     steps=   98 RMS= 0.72133E-02 Markov E=    -120.571729289286     t=     3554.3
guidesymopt> initial guidesym value for identity orientation=    -19.88946941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46186863    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46186863     iterations=    10 aa     -2.52685       -0.272102        0.948599    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73583037     iterations=    10 aa     -2.02061       -0.984893       -0.299942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66145445     iterations=     9 aa    -0.272231        -1.02407         1.10276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86494187     iterations=    13 aa     0.675396         1.96054         1.32882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46186863     iterations=     8 aa      1.01531        0.434627         2.42735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66145445     iterations=     8 aa    -0.808328         2.35047         1.26459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01019217     iterations=    10 aa     -1.31028        -1.30203        0.535866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19413336     iterations=    10 aa      1.63139        0.905411        -1.45328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46186863     iterations=    12 aa    -0.680292         2.24175       -0.372184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61920728     iterations=    11 aa     -1.38182        -2.08489        -1.46075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99156180     iterations=    13 aa     -1.66715         2.79394        0.812609E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19413336     iterations=    17 aa     -1.82211        0.835986         1.76245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86494187     iterations=    11 aa      1.32270         1.37308        0.771164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12376246     iterations=    11 aa    -0.831551         1.14965       -0.318525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05499931     iterations=    16 aa      1.56543        0.836323        0.807866    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73583037     iterations=    13 aa     0.712682        0.567731       -0.105730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08804245     iterations=     7 aa      1.66280        -2.07564        0.747326E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04297256     iterations=     7 aa    -0.162286        0.597787         1.25071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87108478     iterations=     8 aa     0.566123       -0.988496        0.486663E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18483945     iterations=    32 aa      2.09466        0.561448        -1.55777    
guidesymopt> BEST orientation guidesym value     -20.73583037     for aa     0.7126823617        0.5677309353       -0.1057298233     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4167612     RMS=    0.7213316455E-02
guidesymcheck> mean and sd:         0.4264553484        0.3013429795 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4723808370        0.4053862400 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.7743886243        2.2247500382       -3.1423269846
      17        1.9011549325        2.3962388192       -3.4244755030
guidesymcheck> suggest replacing atom       17 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58934 E=     -119.7784407295 steps=   59 RMS= 0.73658E-02                               t=     3554.4
guidesymcheck> suggest replacing atom       30 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58935 E=     -120.3976297583 steps=   49 RMS= 0.76544E-02                               t=     3554.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58936 E=    -119.384401577691     steps=   94 RMS= 0.79046E-02 Markov E=    -120.416761163405     t=     3554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58937 E=    -119.723454442820     steps=  117 RMS= 0.67413E-02 Markov E=    -120.416761163405     t=     3554.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58938 E=    -120.206377773098     steps=   76 RMS= 0.69299E-02 Markov E=    -120.416761163405     t=     3554.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58939 E=    -119.730816920928     steps=  137 RMS= 0.67957E-02 Markov E=    -120.416761163405     t=     3554.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58940 E=    -119.796085597032     steps=   96 RMS= 0.65280E-02 Markov E=    -120.416761163405     t=     3554.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58941 E=    -119.869983677099     steps=  137 RMS= 0.75952E-02 Markov E=    -120.416761163405     t=     3554.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58942 E=    -118.369897572813     steps=  151 RMS= 0.78911E-02 Markov E=    -120.416761163405     t=     3554.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58943 E=    -120.437060067784     steps=   85 RMS= 0.65032E-02 Markov E=    -120.416761163405     t=     3554.9
guidesymopt> initial guidesym value for identity orientation=    -19.84627382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44236174    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50331227     iterations=    16 aa    -0.750047         1.57827        -3.10521    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08664192     iterations=    15 aa    -0.432029        -1.31996       -0.476560    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92426660     iterations=    16 aa      2.32715         2.42493        0.418260    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85556868     iterations=    15 aa     0.995573       -0.360787E-02    -1.30846    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85556868     iterations=    16 aa     -1.01892        -2.01492        0.433133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87600910     iterations=    11 aa     0.707649        -1.68636        0.718291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50331227     iterations=    23 aa      2.22597       -0.966905        -1.17850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14777966     iterations=    12 aa    -0.228855         3.00858        0.197661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01052383     iterations=     9 aa      1.92913        -1.79668        -1.10722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98941416     iterations=     8 aa     0.830028         1.29940         2.01776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19803302     iterations=    10 aa     0.807823E-01     1.59939        0.504220E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29137077     iterations=    13 aa     -1.32527         1.95831       -0.565295E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44236174     iterations=    13 aa      1.81500         1.83241         1.60035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15275237     iterations=     6 aa      2.68480         1.42413       -0.684371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19803302     iterations=    10 aa      2.03559        0.290570        -1.94449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19803302     iterations=    14 aa    -0.584378        -1.44618       -0.476859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08664192     iterations=    10 aa     -1.16015       -0.982761        -1.37787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72298109     iterations=     9 aa      2.40560         1.19311       -0.458586    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85556868     iterations=    12 aa     -2.06159       -0.882497       -0.328157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29137077     iterations=    12 aa     0.950399        0.280584         2.25819    
guidesymopt> BEST orientation guidesym value     -20.85556868     for aa     -1.018920655        -2.014919837        0.4331329523     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4370601     RMS=    0.6503172137E-02
guidesymcheck> mean and sd:         0.4342239323        0.4017448711 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.8329086007        1.8329086007       -3.5368547007
      30        2.3733202081        2.3733202081       -3.5389276696
guidesymcheck> suggest replacing atom       30 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58944 E=     -120.4240438590 steps=   45 RMS= 0.77276E-02                               t=     3555.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58945 E=     -120.0437668130 steps=  107 RMS= 0.35231E-02                               t=     3555.0
guidesymcheck> mean and sd:         0.4039192398        0.3041697176 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4569784221        1.7739784934       -2.4923940908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58946 E=    -119.320672190597     steps=  149 RMS= 0.69087E-02 Markov E=    -120.437060067784     t=     3555.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58947 E=    -120.424242821437     steps=   56 RMS= 0.67694E-02 Markov E=    -120.437060067784     t=     3555.2
guidesymopt> initial guidesym value for identity orientation=    -19.87408154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51877002    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33720858     iterations=    18 aa     0.952165        0.327403         2.31522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88311634     iterations=     8 aa     0.493610E-01     1.02056         1.51380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91930647     iterations=     8 aa     0.162890E-02     1.73523        -1.87804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71522895     iterations=    12 aa    -0.889728E-01    -1.75159         2.67256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57525514     iterations=    16 aa     0.758166E-01     2.30819        0.945452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51877002     iterations=     9 aa    -0.378069         1.10798        -1.00906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72865654     iterations=    21 aa     -1.66571        0.709886E-01   -0.670017    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88311634     iterations=    11 aa     -1.89686         2.02950        -1.37010    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51877002     iterations=    14 aa     0.110617         1.29005        -1.72737    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88311634     iterations=     8 aa     -1.66269        -1.47755        0.271877E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88311634     iterations=    13 aa    -0.599692         3.23899        -1.41272    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88311634     iterations=     7 aa    -0.496714        -2.26698        0.696616    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88311634     iterations=    12 aa     0.528499        0.762078        0.487686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90686364     iterations=     9 aa      1.01649       -0.706287       -0.111357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00377612     iterations=     8 aa      1.16649       -0.444698       -0.286733    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88311634     iterations=    12 aa     0.260369        0.935255         1.10603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00377612     iterations=    10 aa     -1.30229        -1.80230         1.45011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65062422     iterations=    11 aa      2.67426       -0.234020        -1.36945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84430531     iterations=    12 aa     -2.26146       -0.680890        -1.36892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16780593     iterations=    15 aa    -0.428965       -0.413492        -2.45688    
guidesymopt> BEST orientation guidesym value     -20.88311634     for aa     0.4936103484E-01     1.020563460         1.513800428     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4242428     RMS=    0.6769416877E-02
guidesymcheck> mean and sd:         0.3997714238        0.2972763477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4342617201        1.4342617201       -2.5002220542
guidesymcheck> mean and sd:         0.4389027624        0.4145926157 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.7697831341        2.1961416586       -3.4979749693
      30        2.4825273178        2.9594635296       -3.5663561814
guidesymcheck> suggest replacing atom       30 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58948 E=     -120.4367134897 steps=   52 RMS= 0.55327E-02                               t=     3555.2
guidesymcheck> suggest replacing atom       17 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      58949 E=     -120.0431708757 steps=   95 RMS= 0.57701E-02                               t=     3555.3
guidesymcheck> new minimum improves the energy from     -120.4242428     to     -120.4367135    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58950 E=    -119.403841090615     steps=   76 RMS= 0.74660E-02 Markov E=    -120.436713489739     t=     3555.3
guidesymopt> initial guidesym value for identity orientation=    -19.85046232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47430401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03180814     iterations=    15 aa      1.03852         1.57440         1.42983    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86298321     iterations=    15 aa     -1.65869       -0.462153        0.690364    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29916237     iterations=    11 aa    -0.737735       -0.804284        -2.60101    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47430401     iterations=    12 aa     0.229594         1.31758        -1.86860    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87173145     iterations=    11 aa     0.113009        -2.41763        0.962522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95818277     iterations=    12 aa    -0.296885        -2.78223       -0.725704    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87173145     iterations=    11 aa      1.01526       -0.130944        -1.50243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29916237     iterations=    37 aa     -2.43845        0.429318        0.691282    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87173145     iterations=    12 aa    -0.264708         1.09766         2.05062    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87173145     iterations=    15 aa     0.585160        -2.44363         1.12090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22771667     iterations=    13 aa     -2.42027       -0.460073         1.07593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19453279     iterations=    11 aa     0.221582       -0.405513        0.798197E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60937597     iterations=    10 aa    -0.377231E-01     2.20173        0.283989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47430401     iterations=     8 aa     -1.23450       -0.230236         1.52027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57781444     iterations=    11 aa     0.368796        -1.19574         2.12179    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47430401     iterations=    12 aa    -0.993317        0.529318        0.334296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47430401     iterations=    18 aa     -1.24052       -0.419727         1.76202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47430401     iterations=     8 aa      2.03604         1.27369         1.42130    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.87173145     iterations=    13 aa     -1.61132         2.40350        -1.42805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92491864     iterations=     8 aa     0.672959       -0.976774        0.188079    
guidesymopt> BEST orientation guidesym value     -20.87173145     for aa     0.5851595515        -2.443632469         1.120897434     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4367135     RMS=    0.7466021747E-02
guidesymcheck> mean and sd:         0.4351361699        0.4117879715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.5230663537        2.5230663537       -3.5427495837
guidesymcheck> mean and sd:         0.4015315698        0.2978224141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.2970473080        1.6226627666       -2.4732838368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58951 E=    -120.425553428378     steps=   66 RMS= 0.71789E-02 Markov E=    -120.436713489739     t=     3555.4
guidesymopt> initial guidesym value for identity orientation=    -19.87180171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48813208    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59240763     iterations=    20 aa     -1.00226       -0.248115       -0.812569    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59240763     iterations=    10 aa     -1.87249         2.07602         1.52770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48813208     iterations=    15 aa    -0.217252         1.18361        -1.25669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92691090     iterations=     7 aa      2.72502         1.08747        0.642140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10495405     iterations=    11 aa    -0.584285        -3.23352       -0.135111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48813208     iterations=    13 aa     -1.10387        -1.13803         2.53590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18217339     iterations=     9 aa     0.183084       -0.433974       -0.172112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74526795     iterations=    11 aa    -0.339715        -1.64871         1.37718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23359614     iterations=     8 aa     -2.15098        -1.79081         1.39934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88515785     iterations=    12 aa      2.22331         1.40183       -0.456931E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97063825     iterations=     8 aa     0.846083        -2.92576       -0.484926E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04454815     iterations=     9 aa      1.52346        0.764468        0.685210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69658524     iterations=     9 aa     -1.48467         2.49340       -0.637072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88515785     iterations=    12 aa     0.381977       -0.650025         2.85520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10495405     iterations=     9 aa     0.203152       -0.168068         3.12318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19152470     iterations=    10 aa    -0.504306         1.56547        0.607272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82001203     iterations=    12 aa    -0.117034         1.97969        -1.54281    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87073700     iterations=    10 aa     0.567996        0.731160        0.423589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06780163     iterations=    17 aa     0.114678        -1.07550         2.26969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48813208     iterations=    12 aa      2.15703        0.692811         1.18107    
guidesymopt> BEST orientation guidesym value     -20.87073700     for aa     0.5679959514        0.7311603027        0.4235890307     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4255534     RMS=    0.7178937781E-02
guidesymcheck> mean and sd:         0.4000797988        0.2881521439 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4403207894        0.4141640636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.5694320944        3.1900083997       -3.5693675018
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58952 E=    -119.836961896905     steps=   93 RMS= 0.67832E-02 Markov E=    -120.425553428378     t=     3555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58953 E=    -120.070646234254     steps=  107 RMS= 0.74489E-02 Markov E=    -120.425553428378     t=     3555.5
guidesymopt> initial guidesym value for identity orientation=    -19.90854549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94896494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.98296524     iterations=    20 aa     -1.09923        -1.57137         1.54136    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83007652     iterations=    11 aa     -1.68698        -1.44071        0.889207E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63610150     iterations=    11 aa     -1.18787       -0.810623         2.23686    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41116747     iterations=    21 aa    -0.836605        0.617884        0.494640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24159828     iterations=     9 aa     0.345453         1.48521        -1.35838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80730115     iterations=    12 aa      1.43973        -1.60396       -0.685588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90797199     iterations=     6 aa     -2.75790        -1.13422       -0.525159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55029267     iterations=    20 aa     0.524603        -1.25697         2.36412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25608780     iterations=    21 aa      1.89845         2.19060       -0.628370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90797199     iterations=     8 aa     -2.26518        -1.81276       -0.443274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15208748     iterations=    13 aa    -0.321422E-01   -0.184959         1.18218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36361742     iterations=    14 aa    -0.869626        -1.28058       -0.823840    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83007652     iterations=     8 aa     -2.07629         1.56183        -1.23701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63610150     iterations=    32 aa     -1.10128        0.286587        0.773643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80730115     iterations=    17 aa     0.970783        -2.03414        -1.00207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40021404     iterations=    22 aa     0.160221       -0.801639       -0.947896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96683621     iterations=    13 aa     0.654656        -1.23961        -1.49831    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83007652     iterations=    21 aa    -0.785209        -2.15887        0.642252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63610150     iterations=    17 aa    -0.101221         1.21685        -1.41990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55029267     iterations=    24 aa      2.22040       -0.707171        -1.05459    
guidesymopt> BEST orientation guidesym value     -20.83007652     for aa     -1.686977873        -1.440711251        0.8892071866E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0706462     RMS=    0.7448883605E-02
guidesymcheck> mean and sd:         0.4334970292        0.3923252340 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.4694564965        2.4694564965       -3.2011638310
guidesymcheck> mean and sd:         0.4197933904        0.3203469893 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58954 E=    -120.557555133615     steps=  107 RMS= 0.79259E-02 Markov E=    -120.070646234254     t=     3555.6
guidesymopt> initial guidesym value for identity orientation=    -19.86976434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94831769    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09674622     iterations=    10 aa    -0.258417E-02    -1.01457         2.02809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74888499     iterations=    15 aa    -0.673738        -1.34381         2.48208    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.21706309     iterations=    10 aa     -1.54642         1.10330         1.51130    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52067775     iterations=     6 aa     -1.12150        0.225775        0.889678    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77246477     iterations=    14 aa    -0.366385        -2.33897        0.786421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51720438     iterations=    11 aa      2.24142       -0.255853       -0.849493    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77246477     iterations=    13 aa     -2.19638         1.35692        -1.17306    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77246477     iterations=    17 aa     0.895001        0.238208       -0.744882    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77246477     iterations=     9 aa    -0.577841        -2.26422        0.694879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24603236     iterations=     6 aa    -0.755811        0.526395        0.625442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29112633     iterations=    12 aa    -0.208141       -0.874256        -1.72310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21706309     iterations=    20 aa     -1.32483         1.26333         1.31828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51720438     iterations=    15 aa      2.20130        0.113849       -0.670353    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77246477     iterations=    21 aa     -1.75721        -1.38699        0.809458E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67202607     iterations=    13 aa      1.03569         2.37413        0.709219E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51720438     iterations=    11 aa    -0.872304         2.37909         1.35406    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51720438     iterations=     8 aa     -1.34509         2.29867         1.47291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15635090     iterations=    13 aa    -0.897140E-01   -0.496910        -1.41327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21706309     iterations=     8 aa     -2.21778        0.322782         2.07420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52067775     iterations=    18 aa      2.18782        0.467331         1.08188    
guidesymopt> BEST orientation guidesym value     -20.77246477     for aa    -0.5778412966        -2.264220876        0.6948792286     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5575551     RMS=    0.7925947273E-02
guidesymcheck> mean and sd:         0.4417438845        0.4132980298 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.6895638316        2.6895638316       -3.1964916741
guidesymcheck> mean and sd:         0.4340950976        0.3398739321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4911350536        1.8686232742       -2.7400874024
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58955 E=    -119.178233361746     steps=   72 RMS= 0.72349E-02 Markov E=    -120.557555133615     t=     3555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58956 E=    -120.562618345321     steps=   70 RMS= 0.69712E-02 Markov E=    -120.557555133615     t=     3555.8
guidesymopt> initial guidesym value for identity orientation=    -19.87797407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98281795    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26759791     iterations=    16 aa     0.955635        0.527218         2.58918    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46736860     iterations=    14 aa     -1.51041        -2.12249        -1.59629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17557448     iterations=     8 aa    -0.345534         1.62136        0.444453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17557448     iterations=    22 aa     -1.48996       -0.851948        -1.51609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17061867     iterations=     9 aa    -0.112172        -1.05906        -1.64224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85185985     iterations=    21 aa    -0.496065        0.186328        0.591819    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48326034     iterations=    20 aa    -0.484564         2.38890         1.24576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17061867     iterations=    21 aa    -0.862519         2.06701       -0.435227    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93994806     iterations=    12 aa     -1.42542        0.390452       -0.398027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98281795     iterations=     7 aa      1.29742        -2.77350        0.345629E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48326034     iterations=     8 aa     0.820479         2.03418        0.657459    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77689767     iterations=    11 aa     0.497780        0.772195        0.622692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11016568     iterations=    14 aa     -1.30358         1.44079         1.13381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60592538     iterations=     9 aa      1.23114         1.83703       -0.375556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03789012     iterations=    15 aa    -0.766913       -0.326661       -0.117235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12478070     iterations=    12 aa    -0.928224         2.52256       -0.124463    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77689767     iterations=    21 aa     0.290732        0.910116         1.10997    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77689767     iterations=    13 aa     -1.63086        -1.53679        0.100019    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77689767     iterations=    19 aa    -0.533851        -2.28073        0.711549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93994806     iterations=     9 aa    -0.913406        -1.43960         1.62227    
guidesymopt> BEST orientation guidesym value     -20.77689767     for aa     0.4977798081        0.7721946832        0.6226917847     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5626183     RMS=    0.6971214544E-02
guidesymcheck> mean and sd:         0.4208404172        0.3185460719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4251783512        1.4251783512       -2.7478253685
guidesymcheck> mean and sd:         0.4442237526        0.4097456989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.6339051263        3.3342237515       -3.2110095311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58957 E=    -119.703826887064     steps=   68 RMS= 0.75928E-02 Markov E=    -120.562618345321     t=     3555.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58958 E=    -119.851766506853     steps=   62 RMS= 0.75645E-02 Markov E=    -120.562618345321     t=     3555.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58959 E=    -119.404491963803     steps=  130 RMS= 0.76374E-02 Markov E=    -120.562618345321     t=     3556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58960 E=    -119.576359706229     steps=  189 RMS= 0.69206E-02 Markov E=    -120.562618345321     t=     3556.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58961 E=    -120.580765877687     steps=   83 RMS= 0.60600E-02 Markov E=    -120.562618345321     t=     3556.1
guidesymopt> initial guidesym value for identity orientation=    -19.87984746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93699065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19346930     iterations=    19 aa     -2.57215       -0.138983        0.859723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18353626     iterations=    19 aa     -1.18914        -1.10184        -1.17931    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41086649     iterations=    16 aa      1.40346        -2.50574        -1.56043    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75912125     iterations=     9 aa     -2.27590         1.05733        -1.08552    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75912125     iterations=    17 aa     -1.49701         2.50758        -1.41411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48671626     iterations=    11 aa     0.694243E-01     1.27859        -1.68480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41086649     iterations=    16 aa    -0.797933       -0.607382        0.140947E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63439669     iterations=     8 aa      2.35927        0.791938        -1.04264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83524017     iterations=     9 aa     -1.48449        0.598583E-01     2.11930    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75912125     iterations=    11 aa     0.992257       -0.526986        -2.09786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19346930     iterations=    16 aa     -1.65665         1.70357        0.113180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96256276     iterations=    10 aa     -1.46608       -0.174373        0.209697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48671626     iterations=    20 aa      2.15606        0.673909         1.15842    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98893291     iterations=     7 aa    -0.773759        -1.78293        -1.39822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94080327     iterations=    10 aa    -0.656331       -0.450997        0.392103    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31055943     iterations=    14 aa      1.05507        0.962852        -2.64761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41086649     iterations=    14 aa     0.284122        -1.21121         2.07935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91267865     iterations=     8 aa     -2.37639       -0.350950        -1.45106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89552635     iterations=    14 aa    -0.103757        -2.70722       -0.324094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19346930     iterations=     8 aa     0.805899         2.44662       -0.859780    
guidesymopt> BEST orientation guidesym value     -20.75912125     for aa     0.9922573145       -0.5269856900        -2.097857542     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5807659     RMS=    0.6060014178E-02
guidesymcheck> mean and sd:         0.4149669145        0.2900891459 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4255254769        0.4043868365 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.8321054586        3.4095499699       -3.4518336534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58962 E=    -120.585561786822     steps=   47 RMS= 0.60982E-02 Markov E=    -120.580765877687     t=     3556.2
guidesymopt> initial guidesym value for identity orientation=    -19.91727278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99381958    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46871884     iterations=     9 aa    -0.242538        -1.05519         1.26513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20260929     iterations=     7 aa     0.455655       -0.616686       -0.256221E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17402495     iterations=    11 aa     -2.23209        0.536504        0.614885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18096250     iterations=     9 aa     0.185274         1.63182       -0.533729E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46871884     iterations=    17 aa      2.26013       -0.288592       -0.875529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17402495     iterations=    10 aa     0.362591       -0.866518       -0.680819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20260929     iterations=    11 aa     0.924150        0.177174         2.09012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86821042     iterations=     6 aa     -2.06231        0.906272        -1.72075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82340767     iterations=    15 aa      1.33583         1.82314        -1.35280    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51989202     iterations=    14 aa    -0.982981        0.527146        0.323278    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75922620     iterations=     8 aa    -0.109460E-01     1.05102         1.72213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51989202     iterations=     6 aa    -0.996233        0.505005        0.364533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18096250     iterations=    10 aa      2.35939       -0.399795        -2.21938    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75922620     iterations=     9 aa     0.997624       -0.137651        -1.44672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17402495     iterations=    24 aa      1.06077        0.674880         2.48993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51989202     iterations=     7 aa     -1.05802        0.389367        0.572530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51989202     iterations=    20 aa     0.365523        -2.12548       -0.889183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18096250     iterations=     8 aa     0.838133        -1.34736         1.01028    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75922620     iterations=    13 aa    -0.928884        -2.08887        0.544486    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75922620     iterations=    23 aa      1.41758        -2.34661         1.33937    
guidesymopt> BEST orientation guidesym value     -20.75922620     for aa    -0.9288844905        -2.088872282        0.5444864288     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5855618     RMS=    0.6098165647E-02
guidesymcheck> mean and sd:         0.4287135382        0.4073047832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.8813094097        2.8813094097       -3.4540014327
guidesymcheck> mean and sd:         0.4114976998        0.2837723591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58963 E=    -120.506130937353     steps=   75 RMS= 0.68854E-02 Markov E=    -120.585561786822     t=     3556.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58964 E=    -118.923100502669     steps=  177 RMS= 0.69175E-02 Markov E=    -120.585561786822     t=     3556.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58965 E=    -119.478522888966     steps=  113 RMS= 0.64022E-02 Markov E=    -120.585561786822     t=     3556.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58966 E=    -119.356785503678     steps=  121 RMS= 0.73133E-02 Markov E=    -120.585561786822     t=     3556.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58967 E=    -119.469168463836     steps=  209 RMS= 0.79212E-02 Markov E=    -120.585561786822     t=     3556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58968 E=    -118.638215413229     steps=   63 RMS= 0.71915E-02 Markov E=    -120.585561786822     t=     3556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58969 E=    -119.758918302721     steps=   94 RMS= 0.69718E-02 Markov E=    -120.585561786822     t=     3556.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58970 E=    -119.585822511647     steps=   91 RMS= 0.75621E-02 Markov E=    -120.585561786822     t=     3556.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58971 E=    -120.008602402407     steps=  140 RMS= 0.62990E-02 Markov E=    -120.585561786822     t=     3556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58972 E=    -119.327707838728     steps=   85 RMS= 0.75562E-02 Markov E=    -120.585561786822     t=     3556.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58973 E=    -120.586142709860     steps=   53 RMS= 0.63136E-02 Markov E=    -120.585561786822     t=     3556.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58974 E=    -118.852439333807     steps=  143 RMS= 0.63925E-02 Markov E=    -120.586142709860     t=     3557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58975 E=    -120.067977146939     steps=   65 RMS= 0.72164E-02 Markov E=    -120.586142709860     t=     3557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58976 E=    -119.312200019939     steps=  114 RMS= 0.62626E-02 Markov E=    -120.586142709860     t=     3557.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58977 E=    -120.181724503572     steps=   85 RMS= 0.72868E-02 Markov E=    -120.586142709860     t=     3557.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58978 E=    -118.909838465711     steps=   77 RMS= 0.68710E-02 Markov E=    -120.586142709860     t=     3557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58979 E=    -120.586154190404     steps=   69 RMS= 0.55373E-02 Markov E=    -120.586142709860     t=     3557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58980 E=    -119.599200591055     steps=   64 RMS= 0.42579E-02 Markov E=    -120.586154190404     t=     3557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58981 E=    -119.922781889195     steps=  112 RMS= 0.56551E-02 Markov E=    -120.586154190404     t=     3557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58982 E=    -120.130139961090     steps=  126 RMS= 0.66306E-02 Markov E=    -120.586154190404     t=     3557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58983 E=    -119.945931798673     steps=  105 RMS= 0.60773E-02 Markov E=    -120.586154190404     t=     3557.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58984 E=    -119.789114256159     steps=   90 RMS= 0.58456E-02 Markov E=    -120.586154190404     t=     3557.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58985 E=    -120.580541382409     steps=   79 RMS= 0.78584E-02 Markov E=    -120.586154190404     t=     3557.6
guidesymopt> initial guidesym value for identity orientation=    -19.90578356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94854286    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21999339     iterations=    12 aa    -0.735338         1.53981        0.795603    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21999339     iterations=     9 aa    -0.295268        -1.47076       -0.189885    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48300666     iterations=    12 aa      2.01837        0.759322       -0.329913    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75380110     iterations=    17 aa     -1.42358        -1.73561        0.248422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22486494     iterations=     9 aa    -0.449648        -1.05979        -2.12510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91583117     iterations=     6 aa      1.14462        0.608282        -1.60651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71231955     iterations=    14 aa      1.00908        0.634267        0.955120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87884518     iterations=     8 aa     0.721057       -0.974270        0.271686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27347395     iterations=     9 aa     -2.29641        0.841191        0.536408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99349996     iterations=     5 aa      1.50381       -0.836355       -0.747471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33400486     iterations=    12 aa    -0.404278        0.906459       -0.457665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21999339     iterations=     9 aa      1.37599        -1.04266         1.56640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94854286     iterations=    16 aa    -0.103862        0.169560E-01     1.93209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33400486     iterations=     8 aa      1.01766        -1.91200       -0.207355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48300666     iterations=     8 aa     0.919869E-01    -1.17534         1.81616    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22486494     iterations=     9 aa    -0.249505         2.30195       -0.701211    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27347395     iterations=    11 aa     -2.27188        0.890651        0.516534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22486494     iterations=    12 aa     -1.50894        -2.67453         1.46180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91740172     iterations=    19 aa    -0.170063        0.447422       -0.225491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33400486     iterations=    15 aa     0.469106         1.08687        -1.94666    
guidesymopt> BEST orientation guidesym value     -20.75380110     for aa     -1.423576123        -1.735610203        0.2484220715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5805414     RMS=    0.7858393620E-02
guidesymcheck> mean and sd:         0.4259023750        0.4034112143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.8280579370        2.8280579370       -3.4510586143
guidesymcheck> mean and sd:         0.4145015179        0.2878402532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58986 E=    -118.415229607924     steps=  134 RMS= 0.57091E-02 Markov E=    -120.580541382409     t=     3557.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58987 E=    -120.285977203237     steps=   84 RMS= 0.52863E-02 Markov E=    -120.580541382409     t=     3557.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58988 E=    -120.206475220234     steps=   91 RMS= 0.76353E-02 Markov E=    -120.580541382409     t=     3557.8
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58989 E=    -120.327536283215     steps=   69 RMS= 0.73030E-02 Markov E=    -120.580541382409     t=     3557.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58990 E=    -120.425450326472     steps=  118 RMS= 0.79115E-02 Markov E=    -120.580541382409     t=     3557.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58991 E=    -119.959101641647     steps=  112 RMS= 0.73835E-02 Markov E=    -120.580541382409     t=     3557.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58992 E=    -119.894459380452     steps=   71 RMS= 0.55567E-02 Markov E=    -120.580541382409     t=     3558.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58993 E=    -120.580836566058     steps=   86 RMS= 0.69182E-02 Markov E=    -120.580541382409     t=     3558.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58994 E=    -120.372635386827     steps=   61 RMS= 0.75565E-02 Markov E=    -120.580836566058     t=     3558.1
guidesymopt> initial guidesym value for identity orientation=    -19.82847563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76316977    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41405992     iterations=    10 aa     0.416502        -2.09640       -0.838243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33415362     iterations=    24 aa     -1.27792        -2.31095        -1.24217    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76316977     iterations=    13 aa     -2.39524        0.815164E-01   -0.813036    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41405992     iterations=     9 aa     -1.05569        0.407521        0.579901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41405992     iterations=    12 aa      1.04130        -1.77257       -0.434697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28190519     iterations=    12 aa    -0.131981         2.37834         1.02712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21114383     iterations=    11 aa      1.82516       -0.699743         1.87418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93664302     iterations=    12 aa      1.23062         1.36238        -2.02564    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76316977     iterations=    22 aa    -0.977630        0.964663         2.88817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97025141     iterations=     6 aa    -0.468267       -0.618700        0.933718    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98557468     iterations=    17 aa     0.420016        -1.95410       -0.180801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96353753     iterations=    19 aa    -0.744718       -0.151848         2.22979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28190519     iterations=    15 aa     0.360001E-01    -1.11607         1.69410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77474819     iterations=     8 aa    -0.746202         1.79016       -0.145641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13555497     iterations=    17 aa     0.567898        -2.65761        0.734208    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77474819     iterations=    13 aa      1.55902        0.831698         2.56906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14743297     iterations=     6 aa     0.514581       -0.124120E-01     2.14715    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28190519     iterations=    20 aa      1.39291         1.67495        0.234119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21114383     iterations=    16 aa    -0.668760        -1.44806       -0.587300    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76316977     iterations=    20 aa     -2.41230        0.573797       -0.988098    
guidesymopt> BEST orientation guidesym value     -20.76316977     for aa    -0.9776296339        0.9646628279         2.888167732     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3726354     RMS=    0.7556504161E-02
guidesymcheck> mean and sd:         0.4425128369        0.3271526807 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4342625702        0.3232411857 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58995 E=    -120.015699890942     steps=  141 RMS= 0.79042E-02 Markov E=    -120.372635386827     t=     3558.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58996 E=    -120.309740275469     steps=   56 RMS= 0.73156E-02 Markov E=    -120.372635386827     t=     3558.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58997 E=    -118.915279680156     steps=  125 RMS= 0.76840E-02 Markov E=    -120.372635386827     t=     3558.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58998 E=    -119.638662367269     steps=   97 RMS= 0.70664E-02 Markov E=    -120.372635386827     t=     3558.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      58999 E=    -120.382216635990     steps=   97 RMS= 0.65662E-02 Markov E=    -120.372635386827     t=     3558.4
guidesymopt> initial guidesym value for identity orientation=    -19.79443886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72195639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68232768     iterations=    10 aa      1.57604        0.383675         2.25139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12470472     iterations=     6 aa      1.43523        -1.11705         1.48275    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75880812     iterations=    14 aa     -1.49064        0.591969       -0.319439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56140649     iterations=     9 aa      2.08852         1.23007       -0.776225    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37288093     iterations=    11 aa     -1.11596        -1.08669         2.51964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84510010     iterations=    10 aa    -0.511900        -2.73040       -0.782267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92053696     iterations=     7 aa    -0.863240         3.02171       -0.209558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75880812     iterations=    11 aa     -1.02656         1.38762        -1.16255    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72195639     iterations=    10 aa     0.607451        0.647717        0.129530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90010670     iterations=    10 aa      2.85889        0.756327E-01    0.684211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75880812     iterations=    12 aa      1.54046       -0.152840        0.116745    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72195639     iterations=    12 aa     -2.13839       -0.811560       -0.408603    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01702593     iterations=    11 aa     -1.84367         1.27812        0.142320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87612248     iterations=    11 aa    -0.747536       -0.189834       -0.208916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01702593     iterations=    12 aa     0.679196       -0.593707        0.357704E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37288093     iterations=    10 aa     -1.22882       -0.409834         1.79020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36995570     iterations=    15 aa      2.30254       -0.321459        0.818823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75880812     iterations=    12 aa      1.44240        0.798267         1.05917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92053696     iterations=    11 aa     -2.37917        -1.85102        0.639148E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16556807     iterations=    12 aa    -0.958743       -0.231017       -0.796869    
guidesymopt> BEST orientation guidesym value     -20.72195639     for aa    -0.4505652879         1.045244996         2.256970178     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3822166     RMS=    0.6566247114E-02
guidesymcheck> mean and sd:         0.4516320846        0.3536666560 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8192275902        1.8192275902       -3.3436126211
guidesymcheck> mean and sd:         0.4611599794        0.3785170654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8296967646        2.1041313521       -3.0291913244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59000 E=    -119.654957567534     steps=   98 RMS= 0.74027E-02 Markov E=    -120.382216635990     t=     3558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59001 E=    -119.552834255518     steps=   85 RMS= 0.62044E-02 Markov E=    -120.382216635990     t=     3558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59002 E=    -119.566267765376     steps=   93 RMS= 0.71167E-02 Markov E=    -120.382216635990     t=     3558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59003 E=    -120.376911424613     steps=  115 RMS= 0.77126E-02 Markov E=    -120.382216635990     t=     3558.6
guidesymopt> initial guidesym value for identity orientation=    -19.88839853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73549998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15882156     iterations=    11 aa     -1.47783         1.14380         1.47952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66193722     iterations=    13 aa      1.70254       -0.308657        -1.06907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66193722     iterations=    10 aa     0.592769E-01    -1.79406         1.65830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10386934     iterations=    15 aa     0.422404       -0.624527       -0.470369E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73549998     iterations=     9 aa     -2.25753         1.46453        -1.23022    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94840372     iterations=    13 aa      2.43210         2.03052        0.176440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37650661     iterations=    10 aa      1.75909         1.29864       -0.258524E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37650661     iterations=    23 aa     -1.04728        0.524389        -2.03987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37730666     iterations=    19 aa    -0.821317        0.507521        0.619334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10386934     iterations=     9 aa     0.526083         2.47789       -0.739037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15882156     iterations=    11 aa     -1.44443       -0.901788        -1.44513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19509147     iterations=    13 aa     0.972671        0.742813         2.51766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19509147     iterations=    11 aa    -0.577107        -1.05414        -2.45234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37650661     iterations=     6 aa      2.29962       -0.124636       -0.779586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19509147     iterations=    13 aa     -2.14184        -1.64099         1.26532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83372976     iterations=    12 aa     -1.85899       -0.652356        0.701928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19509147     iterations=    20 aa     -1.13036         1.97289       -0.343233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86145609     iterations=     8 aa     0.319400        0.755398        -2.61692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15882156     iterations=    14 aa     -1.71443       -0.603392        -1.75897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92002996     iterations=     8 aa    -0.335196        0.394919        0.543812    
guidesymopt> BEST orientation guidesym value     -20.73549998     for aa     -2.257533970         1.464532301        -1.230220743     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3769114     RMS=    0.7712635275E-02
guidesymcheck> mean and sd:         0.4666628921        0.3688033127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.6796107468        1.6796107468       -3.2589869258
guidesymcheck> mean and sd:         0.4676608446        0.3585588423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5900810347        2.0114112933       -3.3457737901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59004 E=    -119.553733508144     steps=  103 RMS= 0.76083E-02 Markov E=    -120.376911424613     t=     3558.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59005 E=    -118.873285255162     steps=  109 RMS= 0.79242E-02 Markov E=    -120.376911424613     t=     3558.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59006 E=    -119.428098982067     steps=  112 RMS= 0.73727E-02 Markov E=    -120.376911424613     t=     3558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59007 E=    -119.636980016412     steps=  133 RMS= 0.71415E-02 Markov E=    -120.376911424613     t=     3558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59008 E=    -119.032947361999     steps=  130 RMS= 0.70923E-02 Markov E=    -120.376911424613     t=     3559.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59009 E=    -120.035389347284     steps=   69 RMS= 0.77185E-02 Markov E=    -120.376911424613     t=     3559.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59010 E=    -119.685566949059     steps=  159 RMS= 0.62887E-02 Markov E=    -120.376911424613     t=     3559.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59011 E=    -119.802250958929     steps=   94 RMS= 0.69313E-02 Markov E=    -120.376911424613     t=     3559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59012 E=    -120.198293718555     steps=  179 RMS= 0.71704E-02 Markov E=    -120.376911424613     t=     3559.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59013 E=    -119.718789599634     steps=  143 RMS= 0.78833E-02 Markov E=    -120.376911424613     t=     3559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59014 E=    -120.382987520045     steps=   61 RMS= 0.65517E-02 Markov E=    -120.376911424613     t=     3559.4
guidesymopt> initial guidesym value for identity orientation=    -19.89313901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72903235    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49937629     iterations=    12 aa     -1.02207        -2.23677        -1.47313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26116110     iterations=    15 aa     0.866899       -0.277073        0.804291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98286068     iterations=    17 aa      1.45817        0.556947        0.887522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22038299     iterations=     6 aa     -2.85692       -0.959041        0.691889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21111470     iterations=    13 aa    -0.141954        -1.51075       -0.139994E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21111470     iterations=    23 aa      1.07554         1.32226       -0.909553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02030080     iterations=    15 aa      2.42027         2.16486       -0.756189E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39482417     iterations=    11 aa      2.41541        0.449527         1.11255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44138550     iterations=    13 aa     0.330786        -1.15026         2.15762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21111470     iterations=    14 aa     0.392930         1.58163       -0.243940    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72903235     iterations=     8 aa      1.37075        -2.30274         1.23163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44138550     iterations=    12 aa      2.24012        -1.05375        -1.13654    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72903235     iterations=     8 aa     0.975584       -0.321248E-01    -1.47988    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02551822     iterations=     6 aa     0.188519       -0.211191         3.02988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78536880     iterations=    13 aa      1.80161        0.236139         1.92999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49937629     iterations=     6 aa      2.16807        0.207477        0.956872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92733132     iterations=     9 aa    -0.414808        0.334229        0.878502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02551822     iterations=    10 aa      1.44019        -2.84143       -0.283186    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72903235     iterations=    10 aa     0.895977        0.215203       -0.984477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22038299     iterations=    15 aa     0.366825       -0.294227        0.904700    
guidesymopt> BEST orientation guidesym value     -20.72903235     for aa     0.3392345230        0.8410784742        0.7902164660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3829875     RMS=    0.6551660125E-02
guidesymcheck> mean and sd:         0.4608103290        0.3568266221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7097442979        1.7097442979       -3.3396185191
guidesymcheck> mean and sd:         0.4649353298        0.3750359040 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6857748717        2.0290424752       -3.0349554109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59015 E=    -119.065217184515     steps=  110 RMS= 0.74467E-02 Markov E=    -120.382987520045     t=     3559.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59016 E=    -119.960275721030     steps=   99 RMS= 0.53905E-02 Markov E=    -120.382987520045     t=     3559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59017 E=    -119.567744548492     steps=  116 RMS= 0.73404E-02 Markov E=    -120.382987520045     t=     3559.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59018 E=    -118.872408659511     steps=  134 RMS= 0.75608E-02 Markov E=    -120.382987520045     t=     3559.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59019 E=    -120.382421674097     steps=   81 RMS= 0.69940E-02 Markov E=    -120.382987520045     t=     3559.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59020 E=    -119.249818628252     steps=  160 RMS= 0.72792E-02 Markov E=    -120.382421674097     t=     3559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59021 E=    -119.590891392840     steps=   82 RMS= 0.60769E-02 Markov E=    -120.382421674097     t=     3559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59022 E=    -120.397591527350     steps=   55 RMS= 0.56383E-02 Markov E=    -120.382421674097     t=     3559.9
guidesymopt> initial guidesym value for identity orientation=    -20.06081929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27486759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27486759     iterations=    14 aa     0.783264       -0.126271         1.43181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26051662     iterations=    18 aa      2.14483        0.268982        -1.88740    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56480212     iterations=    12 aa    -0.770420        0.846439       -0.271752    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94792687     iterations=    15 aa      1.26328        0.642196       -0.256059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53223617     iterations=    14 aa     -1.15021        0.768359        -2.46277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15202147     iterations=    16 aa     0.663886        0.336037        -1.59406    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56480212     iterations=    10 aa     -1.25583        -2.17552        -1.59144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05635048     iterations=    11 aa      2.78448       -0.103062        0.697657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36402234     iterations=     8 aa    -0.859969        0.348252        0.832591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26051662     iterations=    10 aa    -0.846309        -1.25306       -0.833158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09128503     iterations=     9 aa      1.31021        0.866061E-01    0.376455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53223617     iterations=    13 aa    -0.146088         2.29037        0.938970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01629586     iterations=    10 aa     0.973764         1.63133         1.58082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19089515     iterations=    15 aa      3.19864       -0.434548        0.576398E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98247544     iterations=    15 aa      1.56507        -1.81270        -1.24734    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56480212     iterations=    12 aa     0.605265         1.36624        -2.25022    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56480212     iterations=     8 aa    -0.639609        0.963864       -0.542357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53223617     iterations=    13 aa    -0.997178       -0.321532       -0.890297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36402234     iterations=    10 aa      1.08638        -1.97615       -0.254042    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56480212     iterations=    12 aa      2.12420        0.104804        0.908377    
guidesymopt> BEST orientation guidesym value     -20.56480212     for aa    -0.6396086280        0.9638635542       -0.5423568644     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3975915     RMS=    0.5638279282E-02
guidesymcheck> mean and sd:         0.4738619560        0.3643204158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6812193122        1.6812193122       -3.7811915634
guidesymcheck> mean and sd:         0.4994736082        0.4017578944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8835301813        3.0044584537       -2.9844671346
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59023 E=    -120.397527295561     steps=   79 RMS= 0.61291E-02 Markov E=    -120.397591527350     t=     3560.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59024 E=    -118.514710866034     steps=  104 RMS= 0.64633E-02 Markov E=    -120.397527295561     t=     3560.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59025 E=    -119.167200394705     steps=   86 RMS= 0.45996E-02 Markov E=    -120.397527295561     t=     3560.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59026 E=    -120.125016953295     steps=   85 RMS= 0.73599E-02 Markov E=    -120.397527295561     t=     3560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59027 E=    -119.757300607278     steps=  100 RMS= 0.77163E-02 Markov E=    -120.397527295561     t=     3560.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59028 E=    -119.352928417685     steps=   91 RMS= 0.78038E-02 Markov E=    -120.397527295561     t=     3560.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59029 E=    -120.265593142077     steps=   63 RMS= 0.51394E-02 Markov E=    -120.397527295561     t=     3560.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59030 E=    -119.073896400643     steps=   78 RMS= 0.54191E-02 Markov E=    -120.397527295561     t=     3560.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59031 E=    -118.786556589799     steps=  122 RMS= 0.69576E-02 Markov E=    -120.397527295561     t=     3560.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59032 E=    -120.790989606366     steps=  153 RMS= 0.74565E-02 Markov E=    -120.397527295561     t=     3560.5
guidesymopt> initial guidesym value for identity orientation=    -20.01340986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58479370    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69335580     iterations=    12 aa     -1.11002        0.572327        -2.18063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31826510     iterations=     9 aa     -2.82038        0.499865        0.531196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00719951     iterations=    12 aa     -1.86775       -0.757468        0.574612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99300660     iterations=    10 aa    -0.282550E-01     1.45680         1.10536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31826510     iterations=    19 aa    -0.398207         2.68970       -0.141112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01616444     iterations=     9 aa      1.60458        0.809474         2.46558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91995768     iterations=    13 aa      2.71228       -0.129347       -0.485294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47860474     iterations=    17 aa    -0.791848        -2.36694        -1.12015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58479370     iterations=    11 aa    -0.830502         2.11543       -0.344334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13627018     iterations=    12 aa    -0.531617        0.509419         2.01226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42210450     iterations=    13 aa      2.23766        0.317832        -1.94841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42210450     iterations=     7 aa     -1.60286       -0.702893        -1.86226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42210450     iterations=    10 aa      1.43587         1.23634        -1.26888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58479370     iterations=     8 aa     -2.35627        -1.31262         1.26690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31826510     iterations=    10 aa    -0.469215       -0.348478        -2.58290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01616444     iterations=     9 aa     -2.19225       -0.178566         1.44696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42210450     iterations=    17 aa     -1.41333       -0.886195        -1.64843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99300660     iterations=     8 aa     0.888237         1.03890       -0.103176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00719951     iterations=    11 aa     -1.20089         1.81652        -1.15683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02431987     iterations=     8 aa     -1.17003        0.451358       -0.414226    
guidesymopt> BEST orientation guidesym value     -20.69335580     for aa     -1.110019646        0.5723266726        -2.180628645     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7909896     RMS=    0.7456505072E-02
guidesymcheck> mean and sd:         0.4434881295        0.3315439365 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4518385813        0.3661319163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8278631609        2.0820263315       -3.8249388896
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59033 E=    -120.191948938669     steps=   84 RMS= 0.71698E-02 Markov E=    -120.790989606366     t=     3560.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59034 E=    -120.109095922781     steps=   82 RMS= 0.76178E-02 Markov E=    -120.790989606366     t=     3560.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59035 E=    -120.521339438335     steps=  111 RMS= 0.66796E-02 Markov E=    -120.790989606366     t=     3560.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59036 E=    -118.616738166598     steps=  112 RMS= 0.78343E-02 Markov E=    -120.790989606366     t=     3560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59037 E=    -120.275485440342     steps=  123 RMS= 0.65329E-02 Markov E=    -120.790989606366     t=     3560.9
guidesymopt> initial guidesym value for identity orientation=    -19.90744170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67088329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22504374     iterations=     8 aa     -1.97408        0.668556         1.75508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00890764     iterations=    26 aa     0.593898        -1.34798        -1.64714    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67088329     iterations=    11 aa     0.392702        -1.15067         2.21760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22504374     iterations=     9 aa    -0.691120E-01     1.69034        0.751771E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22504374     iterations=    17 aa      2.01441        0.592540        -1.78044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02205251     iterations=     8 aa    -0.572303E-01    0.799872E-01   -0.227587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23201974     iterations=     8 aa     -1.38162        0.779422       -0.967096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60039883     iterations=    11 aa    -0.932594        0.700268        0.217353E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10829696     iterations=     8 aa     0.123425         1.02040        0.438832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00890764     iterations=    11 aa     0.733183         2.52402        -1.93797    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00890764     iterations=     9 aa      1.27716       -0.666633E-01    0.217371    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67088329     iterations=    16 aa      2.23855        0.289230       -0.605015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42377148     iterations=    19 aa     0.969549       -0.260611        -1.71435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37796708     iterations=     9 aa     -2.34107       -0.902719         1.23635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12516873     iterations=     7 aa    -0.499728       -0.389326        -2.62593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05637492     iterations=    14 aa    -0.453037        -2.50946        0.681256E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05637492     iterations=     8 aa     0.212263        0.554726       -0.192716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60039883     iterations=     9 aa    -0.229039         1.24486        -1.28322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00292861     iterations=    10 aa     0.124156         2.94504       -0.505251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25653805     iterations=     8 aa     -2.53255       -0.304599        0.799523    
guidesymopt> BEST orientation guidesym value     -20.67088329     for aa    -0.9870136179       -0.1373702758       -0.9879714543     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2754854     RMS=    0.6532943979E-02
guidesymcheck> mean and sd:         0.4501132111        0.3223689518 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4629601227        0.3416850879 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59038 E=    -120.131658071956     steps=   80 RMS= 0.75948E-02 Markov E=    -120.275485440342     t=     3561.0
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59039 E=    -120.274482364090     steps=   53 RMS= 0.76564E-02 Markov E=    -120.275485440342     t=     3561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59040 E=    -119.971735828754     steps=   95 RMS= 0.72318E-02 Markov E=    -120.274482364090     t=     3561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59041 E=    -121.033768344084     steps=   67 RMS= 0.71340E-02 Markov E=    -120.274482364090     t=     3561.1
guidesymopt> initial guidesym value for identity orientation=    -19.92337575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37736399    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51244197     iterations=    10 aa     -1.97627         1.78276        -1.40303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94999247     iterations=    22 aa      1.18743       -0.345032        0.521606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97366625     iterations=    13 aa      1.48698        -1.44508       -0.824802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01596523     iterations=     8 aa      1.36639       -0.860330         1.95378    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20066608     iterations=     7 aa    -0.938169        -2.39511        0.872463E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31823431     iterations=    10 aa      1.24160        -1.58584       -0.307406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02678365     iterations=     9 aa     0.504913       -0.725042E-01     1.98339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11860723     iterations=    12 aa     -2.43164       -0.254994         2.19639    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52013170     iterations=    14 aa    -0.289245       -0.956385         1.08400    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51824503     iterations=    19 aa      1.17236       -0.821378        -2.66964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85081385     iterations=     6 aa    -0.893992        -1.87143         1.19396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.56768274     iterations=     7 aa     -1.16895        0.822171E-01    -2.70720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04692147     iterations=    11 aa     0.339685        -1.49184        -1.86028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51244197     iterations=    11 aa     -2.25255       -0.130400       -0.714878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31520797     iterations=    15 aa      1.03904         2.45773        -1.11272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11311194     iterations=    18 aa      2.43067        0.563349E-01   -0.399292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97943639     iterations=    14 aa     0.500606        0.956654         1.87132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14897856     iterations=    11 aa      1.02198         2.39879        0.828507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94999247     iterations=    10 aa      1.04920         1.39037         2.48676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10438704     iterations=     8 aa     0.211882        0.577507         2.27449    
guidesymopt> BEST orientation guidesym value     -20.52013170     for aa    -0.2892450649       -0.9563850776         1.083998555     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0337683     RMS=    0.7133987990E-02
guidesymcheck> mean and sd:         0.4927538508        0.3899553517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9050238010        1.9050238010       -3.5534037672
guidesymcheck> mean and sd:         0.5049709131        0.4109552632 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.8263237693        3.7313475703       -3.5534037672
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59042 E=    -119.649591901084     steps=   89 RMS= 0.64442E-02 Markov E=    -121.033768344084     t=     3561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59043 E=    -121.034775675742     steps=   79 RMS= 0.61588E-02 Markov E=    -121.033768344084     t=     3561.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59044 E=    -120.201690801944     steps=   81 RMS= 0.68752E-02 Markov E=    -121.034775675742     t=     3561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59045 E=    -121.034751503699     steps=   83 RMS= 0.66675E-02 Markov E=    -121.034775675742     t=     3561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59046 E=    -119.447804607615     steps=   83 RMS= 0.61038E-02 Markov E=    -121.034751503699     t=     3561.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59047 E=    -121.035224536098     steps=   94 RMS= 0.66888E-02 Markov E=    -121.034751503699     t=     3561.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59048 E=    -119.917257335573     steps=   71 RMS= 0.57094E-02 Markov E=    -121.035224536098     t=     3561.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59049 E=    -121.035181833913     steps=   52 RMS= 0.69948E-02 Markov E=    -121.035224536098     t=     3561.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59050 E=    -120.997205465316     steps=  116 RMS= 0.65746E-02 Markov E=    -121.035181833913     t=     3561.5
guidesymopt> initial guidesym value for identity orientation=    -19.80243311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47706534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52008286     iterations=    12 aa     0.608208        -1.02341         2.31608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90195007     iterations=    14 aa    -0.145334         1.55629        0.115884    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08151621     iterations=    12 aa      1.33998       -0.616553       -0.589925    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52008286     iterations=    11 aa      1.04711         1.98300        0.270780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47706534     iterations=    10 aa    -0.952205        0.136542         1.41191    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52008286     iterations=    18 aa      1.60053        -2.61911        -1.44508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28811411     iterations=     9 aa     0.767516        0.773762       -0.419083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28811411     iterations=    15 aa     -2.18288       -0.425665       -0.984406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28811411     iterations=    15 aa      1.36549        -1.01535        -2.82435    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52008286     iterations=    12 aa     -1.05927        0.753540        -2.62971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34353534     iterations=    13 aa     0.135480         1.23221        -1.83206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34353534     iterations=    20 aa    -0.593193        0.886802       -0.592659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90845888     iterations=    10 aa    -0.100486       -0.482700E-01   -0.116566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34353534     iterations=    11 aa     0.749181         1.27231        -2.53197    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52008286     iterations=     9 aa      2.32072        -1.28843        -1.26976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35864989     iterations=    18 aa     0.577373       -0.763646       -0.218092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28290474     iterations=    15 aa     0.751808       -0.394230        0.336665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47706534     iterations=    26 aa    -0.288365        0.845413       -0.636161    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52008286     iterations=    11 aa    -0.508097       -0.762092        0.271870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84450413     iterations=     8 aa     -1.68571         2.16097       -0.448746    
guidesymopt> BEST orientation guidesym value     -20.52008286     for aa     -1.059273670        0.7535399756        -2.629707199     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9972055     RMS=    0.6574637727E-02
guidesymcheck> mean and sd:         0.4351795205        0.3163430512 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.3979091459        1.3979091459       -3.2066090839
      45        1.5051342101        1.5051342101       -3.7818887689
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59051 E=     -120.2878557015 steps=   93 RMS= 0.79594E-02                               t=     3561.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59052 E=     -120.6536964170 steps=   67 RMS= 0.69661E-02                               t=     3561.7
guidesymcheck> mean and sd:         0.4333006627        0.3016044337 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59053 E=    -118.976340260576     steps=   64 RMS= 0.78078E-02 Markov E=    -120.997205465316     t=     3561.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59054 E=    -119.296377665111     steps=  123 RMS= 0.71299E-02 Markov E=    -120.997205465316     t=     3561.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59055 E=    -120.574987160516     steps=   77 RMS= 0.72232E-02 Markov E=    -120.997205465316     t=     3561.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59056 E=    -119.396761277776     steps=  114 RMS= 0.75178E-02 Markov E=    -120.997205465316     t=     3561.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59057 E=    -119.873965919693     steps=  114 RMS= 0.66121E-02 Markov E=    -120.997205465316     t=     3561.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59058 E=    -120.665917548752     steps=   67 RMS= 0.76969E-02 Markov E=    -120.997205465316     t=     3562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59059 E=    -120.999057119844     steps=   73 RMS= 0.69473E-02 Markov E=    -120.997205465316     t=     3562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59060 E=    -121.146207218961     steps=   98 RMS= 0.74096E-02 Markov E=    -120.999057119844     t=     3562.1
guidesymopt> initial guidesym value for identity orientation=    -19.96724395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35224739    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24715402     iterations=     8 aa      2.22210        0.443889        0.967076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91362321     iterations=     8 aa      1.12842        0.936054        -1.26136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02485250     iterations=    12 aa     -2.77608         1.58908        0.817693E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19327929     iterations=     9 aa      1.98408       -0.666606        0.870171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93767742     iterations=    11 aa      1.71620       -0.741815       -0.128848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96178630     iterations=    12 aa     0.300758        0.408730         2.06138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98864938     iterations=    11 aa     0.321913        0.219065        -1.87421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00925343     iterations=    17 aa     0.993373E-01    -1.36997         1.73037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88327702     iterations=     7 aa     -1.48021       -0.261590       -0.727517    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81898593     iterations=    11 aa    -0.108425        -1.30578        0.179287E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50534071     iterations=    15 aa    -0.409627E-01    -1.05434        -1.49596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95785505     iterations=     8 aa      1.15710       -0.652583        0.759507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93767742     iterations=    16 aa     -1.17024       -0.876909         1.61668    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50534071     iterations=    18 aa    -0.368682        -1.09443        -2.00559    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45497510     iterations=    20 aa     0.180830        -2.30090        0.825568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45497510     iterations=    21 aa      1.07411        0.691764E-01    -1.52101    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98663159     iterations=     7 aa    -0.384168         1.68590        0.190489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93767742     iterations=     7 aa     -1.13565       -0.963838         1.71394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24715402     iterations=    11 aa      1.38155         2.49063         1.61882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93767742     iterations=    16 aa     -1.29871       -0.260238        0.877841    
guidesymopt> BEST orientation guidesym value     -20.50534071     for aa    -0.4096274427E-01    -1.054335076        -1.495962419     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1462072     RMS=    0.7409571316E-02
guidesymcheck> mean and sd:         0.4755025352        0.3393500212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5179156305        1.5179156305       -3.9525415604
guidesymcheck> mean and sd:         0.4654446728        0.3272176263 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59061 E=    -119.902493086584     steps=   72 RMS= 0.76722E-02 Markov E=    -121.146207218961     t=     3562.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59062 E=    -120.309448087998     steps=   87 RMS= 0.77298E-02 Markov E=    -121.146207218961     t=     3562.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59063 E=    -120.826703807977     steps=  157 RMS= 0.62786E-02 Markov E=    -121.146207218961     t=     3562.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59064 E=    -119.847474575365     steps=  100 RMS= 0.48336E-02 Markov E=    -121.146207218961     t=     3562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59065 E=    -120.797364791661     steps=  103 RMS= 0.55880E-02 Markov E=    -121.146207218961     t=     3562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59066 E=    -119.544099193511     steps=  100 RMS= 0.68175E-02 Markov E=    -121.146207218961     t=     3562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59067 E=    -119.260243960165     steps=  138 RMS= 0.71818E-02 Markov E=    -121.146207218961     t=     3562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59068 E=    -118.571411427192     steps=  111 RMS= 0.76126E-02 Markov E=    -121.146207218961     t=     3562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59069 E=    -120.933617809589     steps=   82 RMS= 0.74141E-02 Markov E=    -121.146207218961     t=     3562.7
guidesymopt> initial guidesym value for identity orientation=    -19.97565357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67869294    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67869294     iterations=    12 aa      2.20145         1.29906         1.36016    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77131272     iterations=    15 aa     0.809347       -0.454186        0.546169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88755977     iterations=    13 aa     -1.65837        0.543157        -1.89069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50602861     iterations=     9 aa    -0.702675       -0.610544       -0.253816    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77131272     iterations=    22 aa     0.487698E-01     2.36613       -0.824841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54558197     iterations=     7 aa     -2.17779       -0.643917       -0.666212    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03456660     iterations=    13 aa      1.71623       -0.801251        -1.64000    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77131272     iterations=     8 aa      1.71683         2.11525        -1.33190    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49983998     iterations=    12 aa     0.808676        0.657574       -0.762108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76330201     iterations=     8 aa     -1.94644         1.33516       -0.718318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22021896     iterations=     9 aa      1.66230         1.13887        0.360309    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77131272     iterations=    10 aa    -0.562451        -1.04602        -2.29416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88755977     iterations=    13 aa     0.513240        -1.56307         1.62680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54558197     iterations=    10 aa     -1.26466        -1.78642        0.716809E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67869294     iterations=    24 aa     -1.03599        0.218879         1.04177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67869294     iterations=    11 aa      2.23916       -0.192407        0.791484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02494394     iterations=    17 aa     -1.70017        0.906838E-01   -0.145057E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68438917     iterations=     9 aa    -0.811674        -1.86267         1.20424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08677374     iterations=    15 aa     -2.15559       -0.318392         1.26906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08677374     iterations=    10 aa      1.41828        0.701601         2.21841    
guidesymopt> BEST orientation guidesym value     -20.77131272     for aa    -0.5624510509        -1.046021111        -2.294156690     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9336178     RMS=    0.7414063643E-02
guidesymcheck> mean and sd:         0.4494435290        0.3462995330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8455569793        1.8455569793       -3.9235975690
guidesymcheck> mean and sd:         0.4399304897        0.3185481202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4330965924        1.4715678190       -3.8395838900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59070 E=    -120.678833327811     steps=   83 RMS= 0.51738E-02 Markov E=    -120.933617809589     t=     3562.8
guidesymopt> initial guidesym value for identity orientation=    -20.00610549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72815491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72815491     iterations=     9 aa    -0.973832        0.255972         1.12538    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61321859     iterations=    16 aa     0.214298         2.33385        0.763645    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72815491     iterations=    10 aa    -0.814216        0.514431        0.563257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81503413     iterations=    11 aa    -0.508048        0.224419         1.71366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61321859     iterations=    13 aa    -0.718643         2.40337         1.10456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96128657     iterations=    10 aa      1.74967       -0.240914        0.731649E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43234027     iterations=     8 aa     -2.31832       -0.253503        -1.06514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61321859     iterations=    13 aa      1.00888         2.01413        0.379949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67703322     iterations=     8 aa    -0.632944       -0.939406        -2.43853    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72815491     iterations=    10 aa     -1.09588       -0.927885         2.79507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90379469     iterations=     7 aa     -1.57226        0.274104         1.97614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67703322     iterations=     7 aa     0.982216        0.149207         1.84772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26712458     iterations=    12 aa     -1.36689         1.30191         1.02830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64719203     iterations=    14 aa     0.886550        0.329806       -0.772679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64719203     iterations=    23 aa    -0.118319         1.04474         1.67548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67703322     iterations=    11 aa     -1.31303       -0.714787        -3.23262    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72815491     iterations=     9 aa    -0.621186        0.717683        0.208769E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72815491     iterations=    19 aa     0.737314        -2.09645       -0.406422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26712458     iterations=     6 aa    -0.639620        -1.28741       -0.908989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90379469     iterations=     8 aa     -1.58944        0.244184         2.00673    
guidesymopt> BEST orientation guidesym value     -20.72815491     for aa    -0.6211857792        0.7176826764        0.2087687646E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6788333     RMS=    0.5173849544E-02
guidesymcheck> mean and sd:         0.4484216869        0.3494041230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9450219879        1.9450219879       -2.5657340366
guidesymcheck> mean and sd:         0.4326774866        0.3267561645 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7261233628        1.9229836553       -3.6903067601
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59071 E=    -120.035989339228     steps=   65 RMS= 0.63869E-02 Markov E=    -120.678833327811     t=     3562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59072 E=    -119.381699261636     steps=   68 RMS= 0.50775E-02 Markov E=    -120.678833327811     t=     3562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59073 E=    -120.182564170694     steps=   96 RMS= 0.76720E-02 Markov E=    -120.678833327811     t=     3562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59074 E=    -120.422000793351     steps=  103 RMS= 0.41331E-02 Markov E=    -120.678833327811     t=     3563.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59075 E=    -119.605474917331     steps=   94 RMS= 0.61104E-02 Markov E=    -120.678833327811     t=     3563.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59076 E=    -119.953394571718     steps=  144 RMS= 0.65762E-02 Markov E=    -120.678833327811     t=     3563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59077 E=    -119.049744665859     steps=  116 RMS= 0.65641E-02 Markov E=    -120.678833327811     t=     3563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59078 E=    -120.680264930369     steps=   89 RMS= 0.45296E-02 Markov E=    -120.678833327811     t=     3563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59079 E=    -118.737154619390     steps=   91 RMS= 0.69168E-02 Markov E=    -120.680264930369     t=     3563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59080 E=    -120.568576218209     steps=   82 RMS= 0.63851E-02 Markov E=    -120.680264930369     t=     3563.3
guidesymopt> initial guidesym value for identity orientation=    -19.79997585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02203540    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29959859     iterations=     9 aa      1.51442         1.06779        -1.41557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02203540     iterations=     9 aa    -0.687393        0.690323        0.969263E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59025274     iterations=    15 aa     0.657699        0.740402        0.377994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59025274     iterations=    34 aa     0.273475        -2.40090         1.12038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01774252     iterations=    14 aa      1.08375       -0.886896       -0.728592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01774252     iterations=     9 aa     -1.37755         1.20378       -0.668638    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57822271     iterations=    10 aa    -0.897208       -0.928703        -2.67622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24993078     iterations=     7 aa     0.127171        -2.15194         1.12895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06027601     iterations=    11 aa     -2.46960        -2.11303        0.207796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29959859     iterations=    23 aa      1.95996        0.586677        -1.83246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10623457     iterations=     9 aa    -0.960728         1.77303        -1.66393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57822271     iterations=    15 aa    -0.171561       -0.999379        -1.62461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57822271     iterations=     9 aa    -0.963248       -0.908547        -2.75334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02100526     iterations=     6 aa     -1.71367        0.805633         1.10544    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10546807     iterations=     8 aa    -0.908801         1.65730         2.51153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45836188     iterations=    10 aa      1.01397         1.95902        0.412150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86821038     iterations=    17 aa     0.442700       -0.704847        -1.72455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45836188     iterations=    11 aa      1.98182        0.941723       -0.323671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45836188     iterations=    23 aa    -0.266402         2.37345         1.02131    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02203540     iterations=    13 aa     -2.15068        -1.80024        -1.48395    
guidesymopt> BEST orientation guidesym value     -21.02203540     for aa     -1.113542622       -0.8879637483         2.685877944     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5685762     RMS=    0.6385107324E-02
guidesymcheck> mean and sd:         0.4255828564        0.3464711563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4759852047        1.4759852047       -3.3606002624
guidesymcheck> mean and sd:         0.4086850771        0.3228007889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59081 E=    -119.729984431103     steps=  161 RMS= 0.77616E-02 Markov E=    -120.568576218209     t=     3563.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59082 E=    -120.446464055109     steps=   71 RMS= 0.79242E-02 Markov E=    -120.568576218209     t=     3563.5
guidesymopt> initial guidesym value for identity orientation=    -19.81271850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63595308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88877902     iterations=    10 aa     -1.26503        0.304153       -0.975080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82011151     iterations=    12 aa    -0.907608         2.53946       -0.967993    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90890869     iterations=    17 aa      1.72622         2.41672         1.54005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63595308     iterations=    15 aa     0.930387        0.309865       -0.472657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95001342     iterations=    12 aa     -1.05090       -0.509976E-02   -0.514016    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08685084     iterations=     9 aa      1.43449        0.410249E-01     1.44295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28754823     iterations=     8 aa    -0.734644        -1.30625       -0.882143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57089810     iterations=    12 aa      1.08238        0.477213         2.37280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48637697     iterations=    18 aa     -1.94695         2.00500         1.50028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07358721     iterations=    12 aa     0.925034         1.36195         1.40678    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08328390     iterations=    13 aa      2.81089         1.23436       -0.189716    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90890869     iterations=    12 aa      2.34057        0.937659         1.25776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63595308     iterations=    14 aa    -0.637878         1.23244         2.61814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28754823     iterations=    17 aa     -2.28354        0.121708         1.99376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48637697     iterations=     9 aa    -0.488845       -0.874523        0.591192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63595308     iterations=     9 aa     -2.08934       -0.650713       -0.315111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28754823     iterations=     7 aa      1.30827       -0.955291         1.46369    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90890869     iterations=    20 aa     0.705278         1.08234        -2.34935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08328390     iterations=     8 aa    -0.736650E-01   -0.124703       -0.913270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07358721     iterations=     7 aa      1.45843       -0.309942       -0.482909    
guidesymopt> BEST orientation guidesym value     -20.90890869     for aa      1.726219636         2.416720039         1.540048705     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4464641     RMS=    0.7924189680E-02
guidesymcheck> mean and sd:         0.4398987124        0.3548064999 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.5352598253        1.5352598253       -3.7502438101
      41        1.8545621157        1.8545621157       -2.5670549515
guidesymcheck> suggest replacing atom       41 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59083 E=     -120.4472523424 steps=   70 RMS= 0.67211E-02                               t=     3563.6
guidesymcheck> suggest replacing atom       30 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59084 E=     -118.8921380418 steps=  114 RMS= 0.79339E-02                               t=     3563.6
guidesymcheck> mean and sd:         0.4405384942        0.3640170651 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.7503282813        3.6048903970       -3.5932195165
       5        1.7565855837        2.8808099731       -3.0752797707
guidesymcheck> suggest replacing atom        5 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59085 E=     -119.0693436779 steps=   71 RMS= 0.69953E-02                               t=     3563.7
guidesymcheck> suggest replacing atom       41 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59086 E=     -119.7818850956 steps=   56 RMS= 0.73026E-02                               t=     3563.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59087 E=    -120.185287606298     steps=  104 RMS= 0.71217E-02 Markov E=    -120.446464055109     t=     3563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59088 E=    -120.079992743456     steps=   70 RMS= 0.79518E-02 Markov E=    -120.446464055109     t=     3563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59089 E=    -120.113939793585     steps=   66 RMS= 0.67858E-02 Markov E=    -120.446464055109     t=     3563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59090 E=    -120.277873609903     steps=   89 RMS= 0.67472E-02 Markov E=    -120.446464055109     t=     3563.9
guidesymopt> initial guidesym value for identity orientation=    -19.55720178    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97234190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04372732     iterations=     9 aa     -2.94407        0.271911        0.617540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28235276     iterations=     9 aa     0.859517       -0.171312        0.857665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79124682     iterations=    13 aa      2.53217        0.804306       -0.579487E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28235276     iterations=     8 aa    -0.886483         2.18267       -0.538226    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97234190     iterations=    14 aa    -0.492950        0.837617       -0.377576    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97234190     iterations=    15 aa     -1.13642       -0.371265         2.08156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25888201     iterations=    12 aa    -0.150941         2.32149       -0.688210    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97234190     iterations=    11 aa      1.22531        0.927195        -2.91996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13857896     iterations=    18 aa     0.798992        -1.39122        -2.93042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04372732     iterations=    24 aa     -2.42119         1.44341        0.456014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13857896     iterations=    19 aa      1.52389        -2.25964         1.48126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04372732     iterations=    15 aa    -0.772783        -3.43362        0.311085    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97234190     iterations=    12 aa     -1.09144       -0.519209E-01     1.60854    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97234190     iterations=     8 aa      1.12990        0.963036        -2.83112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28235276     iterations=    17 aa     0.783218       -0.344111        0.450833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04372732     iterations=     9 aa    -0.153799         2.71119       -0.823813E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97234190     iterations=    14 aa      2.36990        0.731603         1.17752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25888201     iterations=     9 aa     -1.89679        -2.26551         1.42764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79124682     iterations=    13 aa      1.86388        -2.24751       -0.692255    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97234190     iterations=    10 aa      2.22262         1.46774         1.37967    
guidesymopt> BEST orientation guidesym value     -20.97234190     for aa      2.369898900        0.7316027543         1.177524718     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2778736     RMS=    0.6747196889E-02
guidesymcheck> mean and sd:         0.3982051225        0.3650691371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.0781970158        2.0781970158       -2.9461462382
guidesymcheck> mean and sd:         0.3859198967        0.3333847186 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6890086682        1.7209926873       -3.1011951906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59091 E=    -120.967256729545     steps=  132 RMS= 0.78071E-02 Markov E=    -120.277873609903     t=     3564.0
guidesymopt> initial guidesym value for identity orientation=    -19.47142897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65220838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88771792     iterations=    11 aa     -1.82006        -1.51832         1.74872    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10408884     iterations=    17 aa     -2.20022       -0.174761       -0.568904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70701910     iterations=    11 aa      2.10698         1.01347        -1.45495    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65220838     iterations=    10 aa      1.73114         2.39665         1.52541    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80366060     iterations=    29 aa     0.407582        -1.91001        -2.20297    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65220838     iterations=    12 aa     -2.08150        -1.86207        -1.47007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20234769     iterations=     8 aa    -0.455872       -0.301087        -2.40763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30195685     iterations=    12 aa    -0.281331         2.31851       -0.585446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86237054     iterations=     7 aa     -1.46063       -0.221313         1.21074    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65220838     iterations=    17 aa    -0.498531        0.838813       -0.384878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20234769     iterations=    13 aa      2.01900        -2.88698       -0.272722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82111582     iterations=    28 aa     0.268233        0.674139        -2.20367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02343699     iterations=    10 aa      1.84358       -0.473203         1.99707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71623807     iterations=     9 aa      1.25273         1.26107         1.09036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03817875     iterations=    10 aa     0.660236        0.773084       -0.202926    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99030933     iterations=    13 aa      2.26735        -1.50031        -1.20555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96102436     iterations=    17 aa      1.30089        -2.46297        0.699618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73515158     iterations=     7 aa    -0.409397        -1.39404         1.56345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99030933     iterations=    14 aa    -0.571355       -0.630372        0.984995E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73515158     iterations=    14 aa     -1.21617        0.811404        -1.59862    
guidesymopt> BEST orientation guidesym value     -20.65220838     for aa    -0.4985314945        0.8388133510       -0.3848779983     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9672567     RMS=    0.7807069718E-02
guidesymcheck> mean and sd:         0.4285400785        0.3663411138 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.6797971467        1.6797971467       -3.1487777186
       1        1.7595882184        1.7595882184       -3.5630437752
guidesymcheck> suggest replacing atom        1 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59092 E=     -120.2726697703 steps=   84 RMS= 0.69625E-02                               t=     3564.1
guidesymcheck> suggest replacing atom       41 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59093 E=     -120.5531093517 steps=   58 RMS= 0.47280E-02                               t=     3564.1
guidesymcheck> mean and sd:         0.4500990973        0.4090945419 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      41        1.8094597756        3.4892569223       -2.1629518756
      61        1.8178816362        2.7927895439       -3.0767721330
       8        1.8721530481        1.8968343505       -3.4025103078
guidesymcheck> suggest replacing atom        8 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59094 E=     -120.3233328647 steps=  117 RMS= 0.70235E-02                               t=     3564.2
guidesymcheck> suggest replacing atom       41 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59095 E=     -120.5306127931 steps=   57 RMS= 0.71339E-02                               t=     3564.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59096 E=    -120.390928082016     steps=  137 RMS= 0.74522E-02 Markov E=    -120.967256729545     t=     3564.3
guidesymopt> initial guidesym value for identity orientation=    -19.66699824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00245224    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36255411     iterations=    12 aa    -0.239732         1.15907         1.89272    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53050302     iterations=     8 aa     -1.25461        -2.28828        -1.21842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07700387     iterations=     7 aa    -0.645562       -0.349955         2.46998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70762560     iterations=     8 aa     -2.14632       -0.445470        0.228589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79051942     iterations=    17 aa    -0.966337         1.35721        -1.83142    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53050302     iterations=     8 aa      2.10737       -0.848027        0.453210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78546129     iterations=    10 aa      2.63275        0.328487        -1.98105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63398987     iterations=     7 aa      2.03081        -1.32851        0.892066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65865429     iterations=    16 aa     0.456166E-01    -2.49952         1.92220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36255411     iterations=    15 aa     -2.13478       -0.537346       -0.551068    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78546129     iterations=     6 aa      1.68092        0.149955E-01     2.15611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90459646     iterations=    12 aa      1.00499         1.95988        0.603524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36255411     iterations=    11 aa     -1.43354        -1.60444        0.133391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22868152     iterations=    13 aa     -2.22410        0.533529        0.743587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81868056     iterations=     8 aa    -0.383039E-01   -0.189800        -1.07196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78546129     iterations=     9 aa      1.66668       -0.195786E-01     2.12587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06033077     iterations=     9 aa      1.35321        -1.30916         1.17570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63398987     iterations=    11 aa     -2.32613        -1.15482        -1.16430    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80030676     iterations=    12 aa    -0.604960E-01   -0.224525         1.32751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06033077     iterations=     9 aa      1.07337        -1.47214        0.938384    
guidesymopt> BEST orientation guidesym value     -20.53050302     for aa     -1.254613172        -2.288282387        -1.218415340     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3909281     RMS=    0.7452185631E-02
guidesymcheck> mean and sd:         0.4194657221        0.2972552607 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4609814572        0.3975993557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.1905609662        2.9640632023       -3.6097505129
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59097 E=    -120.253675533209     steps=   73 RMS= 0.65196E-02 Markov E=    -120.390928082016     t=     3564.4
guidesymopt> initial guidesym value for identity orientation=    -19.82793775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55449122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75841711     iterations=     9 aa     -1.46587         1.95501       -0.933285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37120323     iterations=    19 aa     0.980569        0.336514       -0.688601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85344676     iterations=     5 aa    -0.728376         1.04983        -1.25053    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75821127     iterations=     9 aa     0.649588        -1.72154       -0.545069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13024434     iterations=    16 aa      2.00444         1.89865        -1.39117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37120323     iterations=    25 aa     -2.27413        0.535729        -1.04774    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55449122     iterations=    21 aa      1.51394        -1.62924        0.112257E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99195831     iterations=    16 aa     0.188517       -0.207097         2.98797    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96543172     iterations=    12 aa     -1.14906       -0.911661        0.773668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37120323     iterations=    32 aa     -1.74483        -1.22132       -0.115413    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55449122     iterations=    10 aa      2.32056         1.23820         1.25596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96543172     iterations=    20 aa    -0.401575         2.01189        -2.38452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03285526     iterations=     8 aa     0.641453         2.09190        0.464673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97438714     iterations=    13 aa    -0.687936         2.43777         1.34198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11478682     iterations=    16 aa     -1.58375        0.697185         1.85981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01874329     iterations=     7 aa    -0.264592       -0.386204        -1.77111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90286544     iterations=     9 aa     0.724125       -0.944954        -1.02508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77112145     iterations=     9 aa     -2.66088         1.79520       -0.216468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77112145     iterations=     8 aa    -0.210488E-01    0.154175        0.434178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96543172     iterations=    11 aa    -0.784244         1.66764        -2.08057    
guidesymopt> BEST orientation guidesym value     -20.55449122     for aa      1.513935095        -1.629238764        0.1122565535E-03 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2536755     RMS=    0.6519635486E-02
guidesymcheck> mean and sd:         0.4089046568        0.2758957304 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4383826544        0.3580311430 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0684073863        2.5602963034       -3.2785563341
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59098 E=    -120.326859957700     steps=   97 RMS= 0.72381E-02 Markov E=    -120.253675533209     t=     3564.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.60607205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21645038    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31405573     iterations=    21 aa     0.579811E-01    -2.33349       -0.796058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26415514     iterations=    17 aa      1.06652        -1.05992        -2.65234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21585661     iterations=    12 aa     0.985303         1.19242        -1.05297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63602527     iterations=     8 aa      1.18611        0.934315       -0.690577E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75157535     iterations=     9 aa      1.45025        0.665440E-01   -0.190039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88763078     iterations=     7 aa     -1.34179       -0.120078       -0.171685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21585661     iterations=     8 aa      1.93073        0.236729        -2.15407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84466005     iterations=     9 aa    -0.196908        0.550276       -0.534581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96234533     iterations=    15 aa    -0.974886E-01   -0.985539        -1.20423    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26415514     iterations=    20 aa     -2.27203        0.393961        -1.02815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51938486     iterations=     8 aa     -1.49969        -1.17639         1.54797    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.31405573     iterations=    10 aa      1.88644        -1.17339        0.272802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11525506     iterations=    20 aa     0.543473         2.18217        -1.26849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11525506     iterations=    11 aa      1.32332        0.481371         1.94169    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.31405573     iterations=    18 aa     0.431728         1.07411        -2.09715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71268943     iterations=     9 aa    -0.802448E-01   -0.294639        0.884385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63602527     iterations=    10 aa      1.60986        0.483396E-01    -1.07706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62214740     iterations=     8 aa    -0.461030        -1.33824       -0.925660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22565454     iterations=    13 aa      1.74130         1.38680       -0.131781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63602527     iterations=    10 aa     0.375876         1.54864        0.987878    
guidesymopt> BEST orientation guidesym value     -20.31405573     for aa      1.886441514        -1.173387672        0.2728021794     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3268600     RMS=    0.7238079554E-02
guidesymcheck> mean and sd:         0.4563039514        0.3120807608 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5935208451        1.5935208451       -3.8259281434
guidesymcheck> mean and sd:         0.4564249359        0.3185604573 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6052738287        2.6185623274       -2.6487069568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59099 E=    -120.673740406312     steps=  143 RMS= 0.56135E-02 Markov E=    -120.326859957700     t=     3564.6
guidesymopt> initial guidesym value for identity orientation=    -19.69351876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18639143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61230132     iterations=     7 aa     -1.21889         2.28946       -0.378993    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67343859     iterations=    10 aa     0.113345        -1.68586        -2.04487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07185530     iterations=    11 aa      1.20635        0.191377         1.12270    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.21964544     iterations=     8 aa    -0.549461       -0.664816        0.735469E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18639143     iterations=     9 aa     0.636174        -2.24148       -0.447376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07163500     iterations=    22 aa      1.01623        0.260628       -0.825270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08984819     iterations=    13 aa     -1.12660       -0.191950       -0.715985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86990326     iterations=    13 aa     -1.75674        -1.94403        0.263450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18639143     iterations=    12 aa      1.89956        -1.30169        0.266498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08984819     iterations=     9 aa      1.30179         1.58239        0.392553    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.22028717     iterations=    19 aa     -1.96894        0.803683        0.599634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08984819     iterations=     9 aa     0.341531         2.16991         1.02408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56032244     iterations=    10 aa      1.81641        0.680566         1.11730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86990326     iterations=     9 aa     0.293976        0.494284         1.10249    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87308061     iterations=    13 aa     0.326607        -1.64991        0.186250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89714250     iterations=    15 aa    -0.142510         2.96662        0.311305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75907872     iterations=    13 aa     0.186071         2.97856         1.60079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07163500     iterations=    16 aa     -1.97162       -0.846996       -0.351574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89714250     iterations=    10 aa      2.00569         2.07073        0.422266E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76408726     iterations=     7 aa     -1.04649        0.291909       -0.514819    
guidesymopt> BEST orientation guidesym value     -20.22028717     for aa     -1.968940298        0.8036830125        0.5996341893     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6737404     RMS=    0.5613508029E-02
guidesymcheck> mean and sd:         0.4994566630        0.3749771062 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6455215163        1.6455215163       -2.7637825130
      58        1.8156431450        1.8156431450       -3.7975213160
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59100 E=     -119.0459264402 steps=   61 RMS= 0.64675E-02                               t=     3564.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59101 E=     -120.0169135520 steps=   97 RMS= 0.74649E-02                               t=     3564.7
guidesymcheck> mean and sd:         0.5380036041        0.3986885854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.9481834741        2.5965569348       -3.4049351485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59102 E=    -119.949675396904     steps=   68 RMS= 0.52275E-02 Markov E=    -120.673740406312     t=     3564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59103 E=    -120.363189717726     steps=   86 RMS= 0.57328E-02 Markov E=    -120.673740406312     t=     3564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59104 E=    -120.222279644040     steps=  108 RMS= 0.65324E-02 Markov E=    -120.673740406312     t=     3564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59105 E=    -120.578612878823     steps=   63 RMS= 0.76672E-02 Markov E=    -120.673740406312     t=     3564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59106 E=    -120.057034596699     steps=   90 RMS= 0.60688E-02 Markov E=    -120.673740406312     t=     3565.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59107 E=    -120.487546762549     steps=  209 RMS= 0.73540E-02 Markov E=    -120.673740406312     t=     3565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59108 E=    -119.025675288085     steps=   95 RMS= 0.77822E-02 Markov E=    -120.673740406312     t=     3565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59109 E=    -120.705710986496     steps=   93 RMS= 0.78564E-02 Markov E=    -120.673740406312     t=     3565.2
guidesymopt> initial guidesym value for identity orientation=    -19.63026116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88380512    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20684560     iterations=    12 aa    -0.103253        -1.25025         1.63624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55831439     iterations=     8 aa     -1.56109        0.603587       -0.661642    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07965269     iterations=    16 aa     -1.04861       -0.439137         2.30612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91331595     iterations=    20 aa     -1.97734       -0.484183        -1.58197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11131859     iterations=    18 aa    -0.699364         1.20107         2.54779    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.20684560     iterations=    10 aa      2.10775       -0.768329        -1.08702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.56541153     iterations=    12 aa      1.65112       -0.757915        0.106347E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77570495     iterations=    11 aa    -0.102793        -1.38143        0.145920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87205715     iterations=    12 aa     -1.13205        -1.49684       -0.930657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72201352     iterations=    11 aa     -1.31661         2.02615        -1.43906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11131859     iterations=    15 aa    -0.833696         1.18868         2.68280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80617655     iterations=    16 aa      1.37091       -0.954592         2.14599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11131859     iterations=    11 aa     -1.71340         2.16123        -1.49057    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.27010021     iterations=     7 aa      1.27917        0.311986         2.04738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11131859     iterations=     6 aa     -2.04162       -0.744160       -0.362632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87205715     iterations=    13 aa      1.29245        0.891628        -1.59924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79666153     iterations=     5 aa    -0.332032        -2.36349        -1.94950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74064171     iterations=     7 aa    -0.353383E-01   -0.783760       -0.870087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88380512     iterations=    12 aa    -0.144947        0.105500         2.86307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55831439     iterations=    12 aa     0.724744        -1.73265        -1.88804    
guidesymopt> BEST orientation guidesym value     -20.27010021     for aa      1.279174961        0.3119858296         2.047379408     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7057110     RMS=    0.7856366696E-02
guidesymcheck> mean and sd:         0.5376666732        0.4505014934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.1121093426        2.1121093426       -3.6096539933
guidesymcheck> mean and sd:         0.4751108925        0.3645606967 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59110 E=    -119.552034788785     steps=  165 RMS= 0.56630E-02 Markov E=    -120.705710986496     t=     3565.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59111 E=    -119.183719065713     steps=  124 RMS= 0.65905E-02 Markov E=    -120.705710986496     t=     3565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59112 E=    -119.339716246338     steps=  104 RMS= 0.65625E-02 Markov E=    -120.705710986496     t=     3565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59113 E=    -119.574680454046     steps=  103 RMS= 0.79099E-02 Markov E=    -120.705710986496     t=     3565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59114 E=    -119.536607331978     steps=  102 RMS= 0.76028E-02 Markov E=    -120.705710986496     t=     3565.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59115 E=    -120.713972941411     steps=   79 RMS= 0.62754E-02 Markov E=    -120.705710986496     t=     3565.6
guidesymopt> initial guidesym value for identity orientation=    -19.49860527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19793455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74640244     iterations=    13 aa     0.316914         2.91077        0.258078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12829138     iterations=    11 aa     -1.14250         2.27789         1.25360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63000060     iterations=     7 aa      1.84815         1.49450       -0.732527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12829138     iterations=    23 aa     -2.99083         1.09232         1.50971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98165094     iterations=    21 aa     -1.17570       -0.541053         2.04168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98165094     iterations=    17 aa      2.23511        0.709248         1.15932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65158097     iterations=     9 aa     0.964202         1.98138         1.80621    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.19793455     iterations=     9 aa     -2.33342       -0.239205         1.18333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98165094     iterations=    10 aa     0.750763         1.23032        -2.45604    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.19793455     iterations=    11 aa     0.736545       -0.762972        0.248118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01003759     iterations=     9 aa     -2.44264        0.365360        -1.14855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62655104     iterations=     7 aa     -2.91582       -0.623333        0.771323    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82562691     iterations=    11 aa    -0.616160        -1.81180        0.458245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85039779     iterations=     7 aa      1.75608        -1.15864         1.74168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93490263     iterations=    13 aa     -2.26261        0.616547        -1.06648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82562691     iterations=    12 aa      1.42356       -0.154649E-01    -1.55967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75181117     iterations=    12 aa     0.237772        0.969231E-01     1.30860    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.19793455     iterations=     7 aa      1.14023       -0.203114         1.37134    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.19793455     iterations=    20 aa     0.632875       -0.847143        0.198308E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.19793455     iterations=    13 aa     -1.80265         1.11315        0.467043    
guidesymopt> BEST orientation guidesym value     -20.19793455     for aa     -2.333423547       -0.2392051620         1.183333332     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7139729     RMS=    0.6275424991E-02
guidesymcheck> mean and sd:         0.5004452849        0.4153596957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.8852890905        1.8852890905       -3.3687742374
guidesymcheck> mean and sd:         0.5584886252        0.5015636749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.4325181034        3.4182127473       -3.5406032334
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59116 E=    -119.840242176071     steps=   81 RMS= 0.75564E-02 Markov E=    -120.713972941411     t=     3565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59117 E=    -119.896284379770     steps=   71 RMS= 0.68380E-02 Markov E=    -120.713972941411     t=     3565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59118 E=    -120.710099774628     steps=   66 RMS= 0.73949E-02 Markov E=    -120.713972941411     t=     3565.8
guidesymopt> initial guidesym value for identity orientation=    -19.53274309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05787011    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94005855     iterations=    14 aa     -2.11108       -0.296759        0.752752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82208120     iterations=    10 aa     -1.22968        -1.07813        -1.18254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.19195358     iterations=    14 aa     0.793601         2.18551        -1.11023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64433194     iterations=     7 aa     -1.92063         1.43342       -0.303806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14306450     iterations=    15 aa     0.143403        -1.10183         1.69891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65086134     iterations=     7 aa     -2.24901         1.33943         1.13379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73869780     iterations=    11 aa     0.160775E-01    -1.96496        0.248213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70199338     iterations=    12 aa    -0.971357        0.884106        -1.04799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05787011     iterations=    11 aa    -0.615477        0.864066       -0.407306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82448877     iterations=    12 aa    -0.171670        0.731171         2.70790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94948381     iterations=    21 aa     -1.85720        -1.07355       -0.181727    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.19195358     iterations=    11 aa     0.975863       -0.472777        0.886358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94005855     iterations=    15 aa     -2.05637       -0.838125         1.03196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68267919     iterations=     9 aa     0.525883         1.33503         1.62236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77281454     iterations=     7 aa      2.21109        -2.17858       -0.406608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82448877     iterations=     9 aa     -2.31453        -1.20437        0.550706E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.19195358     iterations=    14 aa    -0.529264        -1.13382        -1.90275    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.19195358     iterations=    14 aa      1.17880       -0.689795E-01     1.58427    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.19195358     iterations=    24 aa     -2.01418        0.806337        0.663835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05787011     iterations=     8 aa     -1.06860        0.239921        0.913769    
guidesymopt> BEST orientation guidesym value     -20.19195358     for aa      1.178796523       -0.6897948665E-01     1.584274040     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7100998     RMS=    0.7394891824E-02
guidesymcheck> mean and sd:         0.5467868956        0.4770853621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.2325800422        2.2325800422       -3.5510178760
guidesymcheck> mean and sd:         0.4794509121        0.3612608300 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59119 E=    -119.880115431529     steps=   83 RMS= 0.76757E-02 Markov E=    -120.710099774628     t=     3565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59120 E=    -120.123557757877     steps=   87 RMS= 0.72121E-02 Markov E=    -120.710099774628     t=     3565.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59121 E=    -119.945422321554     steps=  126 RMS= 0.58474E-02 Markov E=    -120.710099774628     t=     3566.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59122 E=    -120.116881414028     steps=   93 RMS= 0.66318E-02 Markov E=    -120.710099774628     t=     3566.0
guidesymopt> initial guidesym value for identity orientation=    -19.30230399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87505280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75978274     iterations=    16 aa     -1.61311         2.47394       -0.224034    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.87505280     iterations=    27 aa    -0.988183        -2.29042        -1.17095    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.87505280     iterations=    18 aa     -1.12777       -0.450639         2.20621    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.87505280     iterations=     9 aa    -0.842742        0.478982        0.592837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82368733     iterations=    15 aa     0.212971        0.337183         1.86094    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.97463377     iterations=    14 aa     -1.32425         1.66847       -0.155532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87505280     iterations=    27 aa    -0.317790        0.925166       -0.740098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55859218     iterations=     9 aa      1.21822       -0.732739        -1.23929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.34053335     iterations=    11 aa      1.62834       -0.758485E-01    -2.47331    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.07208172     iterations=    12 aa    -0.273656       -0.767719        0.947743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82368733     iterations=    22 aa      1.67508         2.84401       -0.472170    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.07208172     iterations=    10 aa     0.397265       -0.933868         2.32977    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.07208172     iterations=    14 aa     -1.64877         2.30192         1.16200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59123251     iterations=    24 aa     0.318396         1.86792        0.129819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50105385     iterations=    14 aa     -1.36375       -0.404888E-01    0.914333E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97463377     iterations=    17 aa     0.521926         2.31780        -1.12906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87505280     iterations=    24 aa      1.69319        -1.39345        0.169006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.50244948     iterations=     8 aa      1.67522        0.818675        0.975487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87505280     iterations=    23 aa      1.17292        -1.85439       -0.190106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55406314     iterations=    17 aa     0.697903        0.540271         2.02113    
guidesymopt> BEST orientation guidesym value     -20.07208172     for aa     -1.648767175         2.301918855         1.161995085     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1168814     RMS=    0.6631809060E-02
guidesymcheck> mean and sd:         0.5079691953        0.3834796829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.7435728199        1.7435728199       -3.4295464771
guidesymcheck> mean and sd:         0.5316961259        0.4040234680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8277300058        2.9583901051       -2.9207294434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59123 E=    -120.029016288854     steps=   61 RMS= 0.74969E-02 Markov E=    -120.116881414028     t=     3566.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59124 E=    -120.022977109590     steps=  147 RMS= 0.79542E-02 Markov E=    -120.116881414028     t=     3566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59125 E=    -120.321487193792     steps=  107 RMS= 0.63824E-02 Markov E=    -120.116881414028     t=     3566.3
guidesymopt> initial guidesym value for identity orientation=    -19.60191186    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02028815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77817739     iterations=     9 aa     -2.32480        0.144032         2.17116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86224964     iterations=     7 aa     -2.27635        -1.72800        0.345690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98696868     iterations=    10 aa    -0.256887       -0.826918        0.675056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77817739     iterations=    12 aa     -1.63120       -0.687988        -1.67292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.45153518     iterations=    10 aa     -1.47108       -0.730614       -0.375038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98696868     iterations=    29 aa      2.02690         1.14435       -0.405309    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.02028815     iterations=    15 aa     -1.00812       -0.228589         2.42588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55596731     iterations=    12 aa    -0.751275       -0.176239       -0.911524E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.41306647     iterations=    15 aa     -1.64056       -0.938438        0.897684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84221802     iterations=    13 aa      1.06674       -0.198914        -1.49464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94280648     iterations=    11 aa    -0.759412        -2.34049        -1.13939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94280648     iterations=    18 aa     -1.11513       -0.367513         2.01665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78309115     iterations=    12 aa     0.751967        -1.70118        -2.62388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78309115     iterations=    17 aa     -1.13561        -1.60473        0.658832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74643928     iterations=     9 aa     -1.02155       -0.149300       -0.673399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55596731     iterations=     7 aa      1.74821         1.67348        0.458246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83831178     iterations=    12 aa     0.412105        0.599310E-01     2.00754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94280648     iterations=    16 aa      1.80864         2.24562         1.49475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77817739     iterations=    10 aa     0.966700        -1.29853         1.16160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98038924     iterations=     7 aa     0.155076        0.422992E-01     1.06365    
guidesymopt> BEST orientation guidesym value     -20.02028815     for aa     -1.008115607       -0.2285886339         2.425875232     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3214872     RMS=    0.6382424884E-02
guidesymcheck> mean and sd:         0.5210851159        0.3801665354 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5384113593        0.4389933960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1310323457        3.1021337089       -3.5548894114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59126 E=    -118.351956618693     steps=  105 RMS= 0.74350E-02 Markov E=    -120.321487193792     t=     3566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59127 E=    -119.768219437419     steps=   51 RMS= 0.76953E-02 Markov E=    -120.321487193792     t=     3566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59128 E=    -120.080982309939     steps=  174 RMS= 0.76243E-02 Markov E=    -120.321487193792     t=     3566.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59129 E=    -119.704510742624     steps=  123 RMS= 0.56810E-02 Markov E=    -120.321487193792     t=     3566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59130 E=    -119.085663131544     steps=  121 RMS= 0.60483E-02 Markov E=    -120.321487193792     t=     3566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59131 E=    -120.360165428422     steps=   76 RMS= 0.71719E-02 Markov E=    -120.321487193792     t=     3566.7
guidesymopt> initial guidesym value for identity orientation=    -19.75438293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85856587    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02414623     iterations=     8 aa      1.82353        -1.53053        0.358575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64824891     iterations=     8 aa     0.768863       -0.810704E-01    0.873447    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.02414623     iterations=    11 aa    -0.818002        0.277070         1.39874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.38992213     iterations=     7 aa    -0.632685       -0.503534        0.839804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67823051     iterations=    11 aa    -0.484091        -1.82608         2.27904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.52340244     iterations=     8 aa    -0.797364         1.82125         1.60132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.38992213     iterations=     8 aa      1.61475        -2.09180       -0.992859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.43635861     iterations=     8 aa     -2.28215        0.560492         1.49918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67823051     iterations=    10 aa      1.35996        -1.25131       -0.861811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76539843     iterations=     9 aa      2.91476        0.429362        0.257683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85856587     iterations=    11 aa     -2.96545       -0.692303        0.581393E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94242980     iterations=    13 aa    -0.872433        -1.39902        -2.03467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94242980     iterations=    15 aa    -0.944257         1.57766       -0.199766    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.21107012     iterations=    19 aa     0.740601        0.664943        0.120134E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95288688     iterations=     9 aa      2.48980        0.352888E-01   -0.889472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.30407508     iterations=     7 aa     -2.41262        0.993454         1.16810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93708179     iterations=    30 aa     -2.16224        0.399380        0.931548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02414623     iterations=    12 aa     0.529067        0.801347        -2.03824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93708179     iterations=    10 aa      1.31382        0.246811         2.01889    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.21107012     iterations=     9 aa     0.677489        0.731178        0.180311    
guidesymopt> BEST orientation guidesym value     -20.21107012     for aa     0.7406009938        0.6649434789        0.1201335941E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3601654     RMS=    0.7171933896E-02
guidesymcheck> mean and sd:         0.4990544767        0.3573646178 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0497682479        2.0497682479       -3.8820385192
guidesymcheck> mean and sd:         0.4751453931        0.3035780780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59132 E=    -119.785245979623     steps=   88 RMS= 0.73738E-02 Markov E=    -120.360165428422     t=     3566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59133 E=    -120.327577936811     steps=  151 RMS= 0.53774E-02 Markov E=    -120.360165428422     t=     3566.9
guidesymopt> initial guidesym value for identity orientation=    -19.33305171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.76881686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65075680     iterations=    20 aa     0.413845         2.73775       -0.590917    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.83966824     iterations=    16 aa     -1.77608        -1.16475       -0.110027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82342679     iterations=    11 aa     0.316898         1.26916        -1.86847    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.96282660     iterations=     6 aa     -1.10885        0.155757        -1.99243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55997169     iterations=    13 aa     -1.04813        -1.37668         1.38334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76881686     iterations=    17 aa    -0.987525       -0.789822         2.42424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82310522     iterations=    14 aa    -0.732374        0.384159        0.987201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76881686     iterations=    11 aa     -1.01599       -0.653331         2.24788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65075680     iterations=    15 aa     -1.59660         2.08101       -0.858986E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.05980722     iterations=    13 aa     -1.77438        -2.15639         1.44731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62333656     iterations=    14 aa     -1.26747       -0.629042        -2.28188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55772008     iterations=    21 aa     -1.34294       -0.905357         1.50208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48523482     iterations=    14 aa     0.476473E-01    -3.03588        0.493390    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96282660     iterations=    15 aa     -2.59860         1.35449         1.44461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55997169     iterations=    11 aa    -0.641095        -1.78294         1.80904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.28862750     iterations=     6 aa     0.449940        0.638624       -0.285497    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.05980722     iterations=    23 aa      2.34142         1.83731        -1.50769    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74704729     iterations=    12 aa      1.30929        0.176230E-01     1.88624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55997169     iterations=     9 aa     -1.42927        0.717707       -0.769399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83966824     iterations=    16 aa     -1.96532       -0.842732       -0.316756    
guidesymopt> BEST orientation guidesym value     -20.05980722     for aa     -1.774376656        -2.156391594         1.447308018     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3275779     RMS=    0.5377382649E-02
guidesymcheck> mean and sd:         0.5279583239        0.3841446490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8378798407        1.8378798407       -3.2739287070
guidesymcheck> mean and sd:         0.5082588089        0.3618507874 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59134 E=    -119.717504456973     steps=   80 RMS= 0.51557E-02 Markov E=    -120.327577936811     t=     3566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59135 E=    -119.243470489136     steps=  119 RMS= 0.68598E-02 Markov E=    -120.327577936811     t=     3567.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59136 E=    -120.144434549132     steps=   92 RMS= 0.75115E-02 Markov E=    -120.327577936811     t=     3567.1
guidesymopt> initial guidesym value for identity orientation=    -19.38765815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01475036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61337531     iterations=    12 aa     -1.29119         1.23541        0.681810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00272221     iterations=     8 aa     0.710628        0.704868        -2.59509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00272221     iterations=     7 aa    -0.194954        0.709559       -0.612367    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59763699     iterations=     8 aa      2.39872       -0.236507E-01    -1.59465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.49096394     iterations=     7 aa     -1.55981        -1.08017         2.18413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62722801     iterations=    14 aa      2.05308        -1.03560        -1.56746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55793208     iterations=    13 aa     -2.20720       -0.831972         1.77114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73600767     iterations=    22 aa      1.37261         1.03903        0.989789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91259404     iterations=    15 aa      1.08392         1.98597        0.348204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00272221     iterations=     6 aa    -0.299300        -2.50375       -0.620474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.56123780     iterations=    14 aa     0.499365        0.805430E-01     2.08886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.40709178     iterations=     9 aa      1.30751         1.04388        -1.97035    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91989634     iterations=    10 aa    -0.564113E-01   -0.753524         1.38131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91989634     iterations=     8 aa      1.37486         2.03520        0.178635    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.40915862     iterations=    12 aa      1.06505        0.647033E-01     1.32272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11488830     iterations=    11 aa     -1.45872        -1.31638       -0.110058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.48790866     iterations=     7 aa    -0.136099       -0.244820E-01    -1.39057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.55793208     iterations=    14 aa     -2.20399       -0.595014         1.67959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00272221     iterations=     5 aa      1.30629        -2.03465       -0.163612E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07983708     iterations=    13 aa     -1.36485         1.03153         3.00754    
guidesymopt> BEST orientation guidesym value     -20.40915862     for aa      1.065046651        0.6470327234E-01     1.322717947     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1444345     RMS=    0.7511531689E-02
guidesymcheck> mean and sd:         0.4657297760        0.3881245215 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4405533698        0.3491710925 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59137 E=    -119.467742738814     steps=  113 RMS= 0.56592E-02 Markov E=    -120.144434549132     t=     3567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59138 E=    -120.024667787979     steps=   78 RMS= 0.77297E-02 Markov E=    -120.144434549132     t=     3567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59139 E=    -119.265051812856     steps=   80 RMS= 0.79281E-02 Markov E=    -120.144434549132     t=     3567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59140 E=    -119.324346981969     steps=   83 RMS= 0.59823E-02 Markov E=    -120.144434549132     t=     3567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59141 E=    -119.618691801554     steps=   66 RMS= 0.71606E-02 Markov E=    -120.144434549132     t=     3567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59142 E=    -120.648461360997     steps=  161 RMS= 0.78693E-02 Markov E=    -120.144434549132     t=     3567.4
guidesymopt> initial guidesym value for identity orientation=    -19.68171611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02499945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59372636     iterations=    23 aa     0.229631         1.37280         2.72204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82668800     iterations=    11 aa    -0.967611         1.19475         1.01798    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94212275     iterations=    14 aa    -0.916515        -1.20722        -2.67998    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.05775341     iterations=    10 aa     0.441142       -0.971414       -0.345831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33017955     iterations=    10 aa     -1.26739        -1.70947        0.294000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02499945     iterations=    11 aa      1.10125         1.84468        0.638699E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79163818     iterations=     7 aa      2.36906        -1.60809       -0.712199E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74217613     iterations=    19 aa     0.437177E-02   -0.870942E-01   -0.949012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78854093     iterations=     7 aa      1.34468        0.461250       -0.838462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08335518     iterations=    10 aa      2.23165        0.749902       -0.477468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08335518     iterations=    14 aa      2.39633        0.258055       -0.682441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92778227     iterations=    10 aa     0.172603       -0.948357         2.36116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94095837     iterations=    13 aa     -1.05320         1.61884       -0.234916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94095837     iterations=    10 aa     0.978343       -0.733824        0.305575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71182703     iterations=    15 aa     -1.56104         1.08069        -2.24451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68811766     iterations=     9 aa    -0.417904         1.54640        -1.24178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96488091     iterations=    10 aa    -0.260654        -1.49237        0.236173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05775341     iterations=    12 aa     0.873120       -0.632953        0.588785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94212275     iterations=     7 aa    -0.413852        -1.23336        -2.15287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79163818     iterations=     9 aa    -0.205151        0.201961       -0.710134    
guidesymopt> BEST orientation guidesym value     -20.33017955     for aa     -1.267393909        -1.709470199        0.2939996871     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6484614     RMS=    0.7869324369E-02
guidesymcheck> mean and sd:         0.4939318355        0.3455969899 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4921104306        0.3487846337 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59143 E=    -118.857911169283     steps=   83 RMS= 0.79435E-02 Markov E=    -120.648461360997     t=     3567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59144 E=    -120.148695642958     steps=  124 RMS= 0.42179E-02 Markov E=    -120.648461360997     t=     3567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59145 E=    -119.021354892395     steps=  122 RMS= 0.74234E-02 Markov E=    -120.648461360997     t=     3567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59146 E=    -120.206685469284     steps=   82 RMS= 0.68705E-02 Markov E=    -120.648461360997     t=     3567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59147 E=    -120.550122931305     steps=   81 RMS= 0.65624E-02 Markov E=    -120.648461360997     t=     3567.7
guidesymopt> initial guidesym value for identity orientation=    -19.77667820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12721657    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21095073     iterations=    11 aa      1.89641         1.75980        -1.37114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13444832     iterations=     7 aa    -0.623712        -2.21499        -1.29598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13444832     iterations=     8 aa     0.140152         1.28420        -1.62421    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.21095073     iterations=    10 aa      1.24349        0.197174         2.16251    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72395065     iterations=    14 aa    -0.982883        -1.91980        0.482901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02768213     iterations=    14 aa     0.533277         1.93540         1.03346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30032995     iterations=    14 aa      2.27830        -1.18272        -1.25840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34208771     iterations=    10 aa      2.13639       -0.986184        0.362173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34208771     iterations=    10 aa      1.98508        -1.23314        0.240575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91499297     iterations=    10 aa     -1.28243        0.729161       -0.127625E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91549993     iterations=    13 aa     -2.07657        0.659304       -0.524933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91499297     iterations=    12 aa     -1.37800        0.537532        0.222629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11388105     iterations=    12 aa     -1.08209        -1.60244         1.09513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05701073     iterations=     9 aa    -0.587560       -0.472123        -1.01874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12984503     iterations=    18 aa      2.71969        0.487221         1.04965    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17400858     iterations=    18 aa     -1.67638         1.19728        0.295704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06482918     iterations=     8 aa      1.41555       -0.996674         1.68392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34208771     iterations=    23 aa     -2.44050        -1.74553        -1.28357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92523915     iterations=    11 aa     -1.59813       -0.621741E-01     2.04729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06482918     iterations=    11 aa     0.705293         1.54139       -0.473745    
guidesymopt> BEST orientation guidesym value     -20.72395065     for aa    -0.9828828717        -1.919796306        0.4829010880     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5501229     RMS=    0.6562365127E-02
guidesymcheck> mean and sd:         0.4071488929        0.2873573860 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210665588        0.3081454311 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59148 E=    -120.602635066763     steps=   78 RMS= 0.79841E-02 Markov E=    -120.550122931305     t=     3567.8
guidesymopt> initial guidesym value for identity orientation=    -19.79069577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25959955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92891837     iterations=    17 aa    -0.117558         2.83111        0.342568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22814846     iterations=    13 aa     0.103282        -1.06756         1.19818    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28972987     iterations=    11 aa      1.12426         1.16395         2.64911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01380538     iterations=    14 aa    -0.629099        0.944792        -2.84708    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67319835     iterations=    14 aa    -0.374776         1.23577         2.09308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94283977     iterations=    10 aa     0.777913        0.481416         1.15609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14417628     iterations=     9 aa    -0.969726        -1.60189         1.80434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41237307     iterations=    13 aa    -0.380698        -2.48400       -0.880483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80009957     iterations=     7 aa      1.45656         1.58385        0.963898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41237307     iterations=     7 aa      2.20527       -0.838290        0.423340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99810303     iterations=    10 aa      1.17501        0.730175        0.617500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02724860     iterations=     9 aa     -1.48846       -0.601870         1.40289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41237307     iterations=    11 aa     0.268331        -2.40368       -0.655444    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67319835     iterations=    12 aa     -2.07392       -0.559574       -0.505536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25959955     iterations=    10 aa      2.26885       -0.843830        -1.19541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85821897     iterations=    11 aa     0.842779         1.16967       -0.243024    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72000499     iterations=     9 aa     0.157461        0.410507       -0.138356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72000499     iterations=    10 aa      2.08014        -2.00217        0.574588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97653270     iterations=    11 aa     0.553253        -1.29661         1.05315    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92435153     iterations=     7 aa     0.914782         1.71868        0.802424    
guidesymopt> BEST orientation guidesym value     -20.67319835     for aa    -0.3747758660         1.235771012         2.093076228     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6026351     RMS=    0.7984137669E-02
guidesymcheck> mean and sd:         0.4253519521        0.3187178340 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4133007321        0.3007232995 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59149 E=    -119.372170396181     steps=  134 RMS= 0.79911E-02 Markov E=    -120.602635066763     t=     3567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59150 E=    -120.461654183028     steps=  106 RMS= 0.77720E-02 Markov E=    -120.602635066763     t=     3568.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59151 E=    -120.008424345217     steps=   93 RMS= 0.50266E-02 Markov E=    -120.602635066763     t=     3568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59152 E=    -120.599748600336     steps=   56 RMS= 0.76825E-02 Markov E=    -120.602635066763     t=     3568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59153 E=    -120.600572471379     steps=   59 RMS= 0.78198E-02 Markov E=    -120.599748600336     t=     3568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59154 E=    -119.958252985098     steps=  101 RMS= 0.64797E-02 Markov E=    -120.600572471379     t=     3568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59155 E=    -120.425517540970     steps=   89 RMS= 0.69500E-02 Markov E=    -120.600572471379     t=     3568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59156 E=    -120.495486404948     steps=  139 RMS= 0.72660E-02 Markov E=    -120.600572471379     t=     3568.3
guidesymopt> initial guidesym value for identity orientation=    -20.02544913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54893962    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62741132     iterations=    20 aa    -0.948053        0.222633         1.06991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25057371     iterations=    11 aa      1.90513         2.33622       -0.204462    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62741132     iterations=    20 aa      1.62804        -1.50761        0.685916E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18661720     iterations=    10 aa    -0.364923         1.40516        0.597687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57803244     iterations=    14 aa      1.11829         2.19459        -1.17538    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62741132     iterations=    14 aa      2.06003         1.89340         1.39227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53800962     iterations=    15 aa     0.480639        0.618573        0.226884    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62741132     iterations=     8 aa    -0.537057        -2.38159        -1.01140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93176041     iterations=     9 aa     0.411306        -1.17485        -1.87514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18661720     iterations=    13 aa    -0.124802         1.42708        0.324070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57803244     iterations=    16 aa     -1.92274         1.07876        0.468522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13589773     iterations=    18 aa    -0.530578        -1.96292         1.56066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54893962     iterations=    13 aa     0.539607        -1.00750         2.45291    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21540247     iterations=     9 aa     0.401597        -1.31966        0.681431    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62741132     iterations=    14 aa     0.255458        -2.29990       -0.697898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54893962     iterations=    16 aa      1.22291         1.95831        0.290276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57803244     iterations=    12 aa     0.895048       -0.460720        0.822043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18661720     iterations=    15 aa      1.79611        0.301331        -2.02929    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62741132     iterations=    26 aa    -0.475176        0.800636       -0.419206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15645810     iterations=    11 aa     0.479982         1.81641         1.07239    
guidesymopt> BEST orientation guidesym value     -20.62741132     for aa     0.2554576305        -2.299901147       -0.6978981057     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4954864     RMS=    0.7266004019E-02
guidesymcheck> mean and sd:         0.4828738730        0.3962886229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.7052160765        2.7052160765       -3.6762028996
guidesymcheck> mean and sd:         0.4868289794        0.3572448607 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.9040012565        2.0939035197       -3.5610249846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59157 E=    -118.982934590301     steps=  114 RMS= 0.79030E-02 Markov E=    -120.495486404948     t=     3568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59158 E=    -120.079174542654     steps=   71 RMS= 0.62264E-02 Markov E=    -120.495486404948     t=     3568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59159 E=    -120.157179919917     steps=  137 RMS= 0.75972E-02 Markov E=    -120.495486404948     t=     3568.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59160 E=    -119.513983824476     steps=   98 RMS= 0.61426E-02 Markov E=    -120.495486404948     t=     3568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59161 E=    -119.360865665094     steps=  126 RMS= 0.63854E-02 Markov E=    -120.495486404948     t=     3568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59162 E=    -119.758944429355     steps=  134 RMS= 0.64829E-02 Markov E=    -120.495486404948     t=     3568.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59163 E=    -120.340403449461     steps=  114 RMS= 0.74327E-02 Markov E=    -120.495486404948     t=     3568.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59164 E=    -121.252104166494     steps=  200 RMS= 0.65253E-02 Markov E=    -120.495486404948     t=     3568.9
guidesymopt> initial guidesym value for identity orientation=    -20.17796367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43147485    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43147485     iterations=    17 aa      2.90688        0.893051       -0.304561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33173413     iterations=     9 aa     -2.52835         1.03306        0.221775E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62821728     iterations=    12 aa     -2.07747       -0.898361       -0.562693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43147485     iterations=     8 aa    -0.303310       -0.260012E-01    -2.74199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14505049     iterations=    10 aa     -1.45775         1.92252        -1.25763    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96662366     iterations=    15 aa      1.24726         2.15344        -1.24821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62821728     iterations=     7 aa     0.748989        0.580858       -0.483805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21447949     iterations=    11 aa    -0.890340         1.41581        -1.27781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10657588     iterations=    11 aa     -1.41824       -0.846993         1.75293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23094005     iterations=     9 aa      2.67971        -1.15084       -0.521484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43147485     iterations=    29 aa     -2.04791         2.17878        0.247245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62821728     iterations=    15 aa     0.130352        0.969192        0.952489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43218839     iterations=     8 aa    -0.303458        -2.42749        -1.28385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06803232     iterations=    12 aa    -0.407088       -0.430121       -0.789114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20829849     iterations=    10 aa    -0.660984        0.423725E-01     1.61305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62821728     iterations=    11 aa     -2.01649        -1.00184       -0.506390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51604295     iterations=    12 aa    -0.926577        0.164833        -1.99484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43147485     iterations=    10 aa      2.75147        -1.66865       -0.317537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28045086     iterations=    10 aa      1.13137         1.42017        -1.26410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59027237     iterations=    26 aa     0.300644        -2.27617       -0.662785    
guidesymopt> BEST orientation guidesym value     -20.96662366     for aa      1.247263621         2.153442103        -1.248209973     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2521042     RMS=    0.6525341556E-02
guidesymcheck> mean and sd:         0.3782194671        0.2557727830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3939993398        0.2942748865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.5844667345        1.7438013732       -3.5671649099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59165 E=    -120.859862568649     steps=  117 RMS= 0.74148E-02 Markov E=    -121.252104166494     t=     3569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59166 E=    -121.250932418141     steps=   83 RMS= 0.77055E-02 Markov E=    -121.252104166494     t=     3569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59167 E=    -121.249506965554     steps=   56 RMS= 0.78785E-02 Markov E=    -121.250932418141     t=     3569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59168 E=    -121.251766567180     steps=   67 RMS= 0.58984E-02 Markov E=    -121.249506965554     t=     3569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59169 E=    -120.316168125531     steps=   95 RMS= 0.71606E-02 Markov E=    -121.251766567180     t=     3569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59170 E=    -121.208938810580     steps=   95 RMS= 0.79974E-02 Markov E=    -121.251766567180     t=     3569.2
guidesymopt> initial guidesym value for identity orientation=    -20.09821739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08761217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11142810     iterations=    13 aa    -0.294331         1.44368        -1.23406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59381594     iterations=    16 aa     -2.07679         1.97260         1.18243    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44704264     iterations=    11 aa     0.824389        0.311206E-01    -1.20423    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16278437     iterations=     8 aa     0.741158        0.650278        0.786170    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44704264     iterations=    25 aa     0.597358        -1.22908        -3.27732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49180940     iterations=     9 aa     0.187565       -0.201864         1.70088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59381594     iterations=     8 aa      2.38588        -1.46672        -1.14455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59381594     iterations=    13 aa      1.38055         1.91256        0.763575E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36902532     iterations=    11 aa     0.413355        0.163804         1.51354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44704264     iterations=    10 aa    -0.619730        0.938775         2.75386    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59381594     iterations=     8 aa      2.37222        -1.50616        -1.15080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11646002     iterations=     9 aa      1.67191        0.229073        0.600203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21193844     iterations=    12 aa     0.594319        -1.39506        0.333066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61106175     iterations=    27 aa     0.538248        0.757396        0.538965E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44704264     iterations=    18 aa     -2.14901         1.74820        -1.10122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44704264     iterations=    11 aa     -1.86520        -1.46033       -0.897078E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61106175     iterations=    14 aa     -1.88923        -1.20533       -0.391373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02931257     iterations=     8 aa     0.987165         1.39679         1.20131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61106175     iterations=    13 aa     0.975286        0.231096        -1.27509    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08761217     iterations=    11 aa     0.606165       -0.746474       -0.658362E-01
guidesymopt> BEST orientation guidesym value     -21.08761217     for aa     0.6061653918       -0.7464735279       -0.6583624740E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2089388     RMS=    0.7997423068E-02
guidesymcheck> mean and sd:         0.3742005049        0.2924981733 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4988055419        1.4988055419       -3.3816950697
guidesymcheck> mean and sd:         0.3566786399        0.2522158575 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.1463605634        1.7939271757       -3.1067875340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59171 E=    -120.673857128199     steps=   72 RMS= 0.59683E-02 Markov E=    -121.208938810580     t=     3569.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59172 E=    -120.031603676953     steps=   87 RMS= 0.78331E-02 Markov E=    -121.208938810580     t=     3569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59173 E=    -121.209446693261     steps=   88 RMS= 0.66211E-02 Markov E=    -121.208938810580     t=     3569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59174 E=    -120.900618849656     steps=   95 RMS= 0.70439E-02 Markov E=    -121.209446693261     t=     3569.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59175 E=    -120.750906638018     steps=   61 RMS= 0.75511E-02 Markov E=    -121.209446693261     t=     3569.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59176 E=    -120.807020058848     steps=  106 RMS= 0.67174E-02 Markov E=    -121.209446693261     t=     3569.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59177 E=    -120.752318616876     steps=  104 RMS= 0.72673E-02 Markov E=    -121.209446693261     t=     3569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59178 E=    -120.991020105289     steps=   77 RMS= 0.79319E-02 Markov E=    -121.209446693261     t=     3569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59179 E=    -118.744130041693     steps=   89 RMS= 0.65226E-02 Markov E=    -121.209446693261     t=     3569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59180 E=    -121.209281503240     steps=  124 RMS= 0.58264E-02 Markov E=    -121.209446693261     t=     3569.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59181 E=    -121.208807303655     steps=   67 RMS= 0.64087E-02 Markov E=    -121.209281503240     t=     3569.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59182 E=    -121.261951141354     steps=   55 RMS= 0.70290E-02 Markov E=    -121.208807303655     t=     3569.9
guidesymopt> initial guidesym value for identity orientation=    -20.12503640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08613795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28821334     iterations=    13 aa      1.73561        -1.76413        -1.60687    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60869740     iterations=    12 aa     -1.07165       -0.763113         2.82720    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08613795     iterations=    15 aa    -0.920754         2.02218       -0.338407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08613795     iterations=     9 aa      1.30927         2.22315        -1.25005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29179576     iterations=     9 aa      1.67180       -0.938617         1.51324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61915794     iterations=    22 aa     0.505961        -2.31475        0.898292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53936748     iterations=    25 aa      2.21058        0.540574        0.888901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00088089     iterations=    13 aa      1.46880         1.53263        -2.12025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59869599     iterations=    11 aa    -0.690696       -0.393273       -0.620768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15908970     iterations=    11 aa    -0.165683E-01    0.465212E-01     1.29887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61915794     iterations=    17 aa      1.12046       -0.158879        -1.97223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29179576     iterations=    10 aa     0.155476        -1.65260        0.111731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42422851     iterations=    12 aa     0.818322        -3.26262       -0.137356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28821334     iterations=     6 aa      2.07477       -0.113575       -0.837606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61915794     iterations=    16 aa     0.486598        0.802091        0.159527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61915794     iterations=    11 aa     -2.33887       -0.292098       -0.868196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05118979     iterations=     7 aa     -1.32130         1.64953        -1.62369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59869599     iterations=    16 aa     0.922423         2.19745        0.316448    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08613795     iterations=    20 aa     0.967197       -0.235852         1.10598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59869599     iterations=    11 aa      2.06657        -2.11338        -1.21417    
guidesymopt> BEST orientation guidesym value     -21.08613795     for aa     0.9671973477       -0.2358522936         1.105978522     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2619511     RMS=    0.7029049568E-02
guidesymcheck> mean and sd:         0.3913478662        0.3123247848 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4397302578        1.4397302578       -3.3789315490
guidesymcheck> mean and sd:         0.3622382210        0.2664063545 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59183 E=    -120.571267265080     steps=   97 RMS= 0.66803E-02 Markov E=    -121.261951141354     t=     3570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59184 E=    -121.261715968291     steps=   81 RMS= 0.77458E-02 Markov E=    -121.261951141354     t=     3570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59185 E=    -119.671472485254     steps=   83 RMS= 0.49737E-02 Markov E=    -121.261715968291     t=     3570.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59186 E=    -120.376206582236     steps=   93 RMS= 0.75791E-02 Markov E=    -121.261715968291     t=     3570.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59187 E=    -121.261684455142     steps=   69 RMS= 0.69705E-02 Markov E=    -121.261715968291     t=     3570.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59188 E=    -121.262578849571     steps=   92 RMS= 0.47317E-02 Markov E=    -121.261684455142     t=     3570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59189 E=    -119.213559055656     steps=   93 RMS= 0.67652E-02 Markov E=    -121.262578849571     t=     3570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59190 E=    -120.738705653621     steps=   85 RMS= 0.54961E-02 Markov E=    -121.262578849571     t=     3570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59191 E=    -121.262092591174     steps=   69 RMS= 0.71356E-02 Markov E=    -121.262578849571     t=     3570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59192 E=    -120.555042803719     steps=   73 RMS= 0.73519E-02 Markov E=    -121.262092591174     t=     3570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59193 E=    -121.262151666696     steps=   78 RMS= 0.56712E-02 Markov E=    -121.262092591174     t=     3570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59194 E=    -120.461424591821     steps=   70 RMS= 0.68351E-02 Markov E=    -121.262151666696     t=     3570.5
guidesymopt> initial guidesym value for identity orientation=    -20.04316425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35039735    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35039735     iterations=     8 aa     -2.06663         2.16544        0.221111    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50976705     iterations=     6 aa    -0.984179         2.40547         1.07387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33965583     iterations=     9 aa      2.24133       -0.669879        -1.46249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45019688     iterations=    11 aa     0.472392        0.952044        -2.15779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46702172     iterations=    16 aa      1.34348        -2.17643         1.17539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19423612     iterations=     8 aa      1.17177        0.841818        -1.09807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40702396     iterations=    13 aa    -0.807883        -1.08632         2.59110    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16660376     iterations=     7 aa    -0.915261         2.01088       -0.288450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46702172     iterations=    15 aa      1.12068       -0.325000        -2.21075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35090759     iterations=     7 aa     0.729440         1.38752       -0.894106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16486772     iterations=     9 aa    -0.745551E-01    0.835419         1.90380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15942058     iterations=     8 aa     -1.88469        0.884818       -0.317415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32437626     iterations=     7 aa    -0.840800       -0.323806        -3.09133    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50976705     iterations=    15 aa     0.748251       -0.942210         2.64819    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16660376     iterations=    14 aa      1.10630        0.132486         1.83566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13846585     iterations=    19 aa     0.923679E-01    -1.30114        0.478051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40702396     iterations=     8 aa      1.14066        -1.93566       -0.580663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24931381     iterations=     6 aa     0.386284        0.343208         2.14737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11563993     iterations=     9 aa    -0.143759        0.207714         2.47518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92399716     iterations=     8 aa    -0.424161         1.39711        -2.24994    
guidesymopt> BEST orientation guidesym value     -21.16660376     for aa      1.106295393        0.1324862464         1.835658190     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4614246     RMS=    0.6835109593E-02
guidesymcheck> mean and sd:         0.3657703154        0.3197446253 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6775661311        1.6775661311       -3.7532908202
guidesymcheck> mean and sd:         0.3614914375        0.2998802126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2891266226        1.8177198318       -3.3816558440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59195 E=    -120.524604519797     steps=   82 RMS= 0.49428E-02 Markov E=    -120.461424591821     t=     3570.5
guidesymopt> initial guidesym value for identity orientation=    -19.88006505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36452605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03227568     iterations=     8 aa     -2.22073       -0.222731        -1.59441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29066768     iterations=     8 aa     0.499062        0.588754        0.442177    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57890839     iterations=    11 aa      2.49521        0.833092E-01    0.882907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06521488     iterations=    15 aa     -2.82451       -0.233548        0.626028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14661560     iterations=    18 aa    -0.249468         1.39855        0.357154    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57890839     iterations=     9 aa     0.356784        0.932264        -1.94896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14661560     iterations=    12 aa     -1.39198        0.890304         1.67379    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59776286     iterations=    13 aa      1.24035         1.81750        0.137740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36364554     iterations=    13 aa     0.988017        -2.31556         1.06591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31192860     iterations=    11 aa      2.20603        0.553690        0.832646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21544018     iterations=    11 aa     -1.07196        -1.23617        -2.09517    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77572352     iterations=    12 aa     -2.05604        -1.93802         1.45093    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77572352     iterations=    15 aa     0.942020       -0.313040        0.979884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03227568     iterations=     8 aa      1.13325        -1.66275         1.12587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57890839     iterations=    15 aa     0.271231        -2.36174       -0.565025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59776286     iterations=    15 aa     0.895808       -0.998193         2.60731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59776286     iterations=     8 aa      1.14536       -0.917887         2.87017    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36452605     iterations=    14 aa      1.45128        -2.23715         1.42683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07028729     iterations=    15 aa    -0.251838        -1.92066        -1.12780    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77572352     iterations=    18 aa      1.09282         2.26433        -1.18844    
guidesymopt> BEST orientation guidesym value     -20.77572352     for aa     0.9420201983       -0.3130395122        0.9798843029     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5246045     RMS=    0.4942794733E-02
guidesymcheck> mean and sd:         0.3963592785        0.3002104266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4987586736        1.4987586736       -2.6033430535
guidesymcheck> mean and sd:         0.4232153118        0.3295360895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59196 E=    -119.978597635271     steps=  118 RMS= 0.78820E-02 Markov E=    -120.524604519797     t=     3570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59197 E=    -121.225466433045     steps=  129 RMS= 0.69310E-02 Markov E=    -120.524604519797     t=     3570.7
guidesymopt> initial guidesym value for identity orientation=    -20.14690055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27045476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12752174     iterations=    10 aa     0.988263       -0.551804       -0.528059    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07119812     iterations=     8 aa    -0.490183E-02   -0.990325        -1.35045    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34024104     iterations=    20 aa    -0.318685         1.04738         1.92031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15322214     iterations=    24 aa      2.31753       -0.255388        -2.54154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34024104     iterations=    16 aa      1.05859       -0.182724        -1.82049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07913765     iterations=    11 aa      1.37145        0.102312        0.234359    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07119812     iterations=    11 aa      1.02397        0.138840E-01     1.58614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03132586     iterations=    13 aa     -1.69770        -1.60837        -1.87166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06318706     iterations=     8 aa     0.900944        -2.54435        -1.33122    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15322214     iterations=     9 aa     0.907304        -1.46744        0.682467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21968764     iterations=     7 aa     0.611842         1.27523        -2.61351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84634001     iterations=    10 aa    -0.496807        0.192624        -1.51147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96340102     iterations=     9 aa    -0.751816         1.67870       -0.564338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40453867     iterations=    16 aa    -0.546167       -0.535918       -0.190585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90301479     iterations=    14 aa      1.77988       -0.520240         1.20387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27045476     iterations=    20 aa     -2.01794        -2.13779        -1.31811    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12123627     iterations=    12 aa      1.57982        0.122720       -0.164000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33448744     iterations=    11 aa    -0.254025        0.924260         1.40549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16838190     iterations=     9 aa    -0.139528E-01   -0.200275        0.576469E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07119812     iterations=     8 aa      1.02666        0.241106E-01     1.60413    
guidesymopt> BEST orientation guidesym value     -21.07119812     for aa      1.026664791        0.2411056883E-01     1.604133917     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2254664     RMS=    0.6930982870E-02
guidesymcheck> mean and sd:         0.3555322512        0.2870206760 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.2246391618        1.2246391618       -3.6739554231
      51        1.6074802117        1.6074802117       -3.6255674274
guidesymcheck> suggest replacing atom       51 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59198 E=     -121.2252805548 steps=  126 RMS= 0.63922E-02                               t=     3570.8
guidesymcheck> suggest replacing atom        5 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59199 E=     -120.2150179455 steps=   45 RMS= 0.78921E-02                               t=     3570.8
guidesymcheck> mean and sd:         0.3843471655        0.3603838686 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.5414297539        3.1489099656       -3.5936552504
      39        1.5795754441        1.9344842351       -3.6945588797
      14        1.6701923501        1.9395889541       -3.7260027789
guidesymcheck> suggest replacing atom       14 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59200 E=     -120.5531776952 steps=   97 RMS= 0.65062E-02                               t=     3570.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59201 E=     -119.8883123613 steps=  117 RMS= 0.61655E-02                               t=     3571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59202 E=    -120.215400156379     steps=   77 RMS= 0.66997E-02 Markov E=    -121.225466433045     t=     3571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59203 E=    -118.778306517167     steps=   91 RMS= 0.56763E-02 Markov E=    -121.225466433045     t=     3571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59204 E=    -119.678739589300     steps=  122 RMS= 0.45860E-02 Markov E=    -121.225466433045     t=     3571.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59205 E=    -120.318400611115     steps=  136 RMS= 0.76038E-02 Markov E=    -121.225466433045     t=     3571.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59206 E=    -121.225228347710     steps=   85 RMS= 0.73103E-02 Markov E=    -121.225466433045     t=     3571.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59207 E=    -121.225188752216     steps=   62 RMS= 0.58991E-02 Markov E=    -121.225228347710     t=     3571.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59208 E=    -120.680546695522     steps=  130 RMS= 0.65143E-02 Markov E=    -121.225188752216     t=     3571.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59209 E=    -120.662664965134     steps=  111 RMS= 0.79724E-02 Markov E=    -121.225188752216     t=     3571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59210 E=    -120.711106770454     steps=   98 RMS= 0.61765E-02 Markov E=    -121.225188752216     t=     3571.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59211 E=    -120.779804678991     steps=   79 RMS= 0.69364E-02 Markov E=    -121.225188752216     t=     3571.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59212 E=    -121.245350495919     steps=  118 RMS= 0.37791E-02 Markov E=    -121.225188752216     t=     3571.6
guidesymopt> initial guidesym value for identity orientation=    -19.88821449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13870504    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40211311     iterations=    13 aa    -0.698433        0.516122        0.371058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08442115     iterations=     5 aa      2.50307         1.74557       -0.142263    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22135322     iterations=    14 aa     -2.27698        -1.41868       -0.692713E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40211311     iterations=    18 aa     0.284251        0.981577        -1.88896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14703555     iterations=    11 aa     -1.49209        0.600461       -0.280590    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13870504     iterations=    11 aa     -1.38626        0.788654        0.283442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97104134     iterations=     9 aa    -0.207092        0.171761         2.40428    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60085442     iterations=     8 aa     -1.08463        0.259886        -2.08395    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88523520     iterations=    13 aa     0.217701E-01   -0.889575        -1.26893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03475487     iterations=     7 aa     -1.23717         1.22895        -1.52510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06347495     iterations=    15 aa     0.877743E-01     1.62264         2.53252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13870504     iterations=     9 aa     -1.60047        0.352634        0.747118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08442115     iterations=    10 aa    -0.110629       -0.866660E-01    -1.52883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04884628     iterations=     8 aa    -0.100539         1.03011       -0.608651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60085442     iterations=    12 aa    -0.312443       -0.863938        0.601398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13870504     iterations=    11 aa     0.803383         1.82771        -1.88382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11710985     iterations=     7 aa    -0.914541       -0.702837E-01   -0.222481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40211311     iterations=    13 aa     -1.02272       -0.429725         2.27233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08659499     iterations=    21 aa     0.420202E-01     1.42367        0.327656    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60085442     iterations=    13 aa     0.276917         2.28904        0.584831    
guidesymopt> BEST orientation guidesym value     -20.88523520     for aa     0.2177009493E-01   -0.8895752030        -1.268925047     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2453505     RMS=    0.3779060476E-02
guidesymcheck> mean and sd:         0.4271187528        0.3661995800 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.5403018645        1.5403018645       -3.6599477165
      61        1.5965783920        1.5965783920       -3.6815811217
guidesymcheck> suggest replacing atom       61 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59213 E=     -120.6283480863 steps=  125 RMS= 0.61118E-02                               t=     3571.7
guidesymcheck> suggest replacing atom       57 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59214 E=     -121.3221972995 steps=  141 RMS= 0.79822E-02                               t=     3571.7
guidesymcheck> mean and sd:         0.4218645530        0.3467133001 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6750394687        3.0843440135       -3.6708031312
guidesymcheck> new minimum improves the energy from     -121.2453505     to     -121.3221973    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59215 E=    -120.337494825257     steps=  129 RMS= 0.60777E-02 Markov E=    -121.322197299465     t=     3571.8
guidesymopt> initial guidesym value for identity orientation=    -19.96052242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82089070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08181256     iterations=     8 aa     -1.39854       -0.942859         1.24441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44522266     iterations=    16 aa     -1.19623        0.577346        -2.44001    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82089070     iterations=    14 aa     -1.93551         1.16908        0.328909    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82089070     iterations=    18 aa    -0.887474E-01     2.34425       -0.717284    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52392827     iterations=    17 aa     0.640138        0.303108       -0.380031    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11119170     iterations=    15 aa     0.118844       -0.187088       -0.254529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08181256     iterations=     9 aa     -1.54316        0.108925        0.216698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34309438     iterations=    15 aa      2.14697       -0.369067         1.90889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40807646     iterations=     9 aa      1.69932         2.54399         1.33899    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82089070     iterations=    12 aa     0.317672         2.38535       -0.877976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40807646     iterations=     8 aa     0.755650        -2.20512       -0.417977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97959350     iterations=    14 aa     -1.07825        0.296844       -0.368376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85839236     iterations=     8 aa    -0.402971        0.501390        -2.44483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34309438     iterations=    10 aa     -1.40171        0.910144         1.55742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52392827     iterations=    11 aa     -1.30315         2.80011        -1.11030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40807646     iterations=     9 aa     0.770888        0.919514        -2.63733    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82089070     iterations=    26 aa     0.943865       -0.192677         1.20101    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82089070     iterations=    10 aa     -1.13323         1.94238       -0.209599    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82089070     iterations=     9 aa    -0.302848        -1.01928        -1.86233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52392827     iterations=    14 aa    -0.597024        0.872693         2.87733    
guidesymopt> BEST orientation guidesym value     -20.82089070     for aa     -1.935511670         1.169082278        0.3289085659     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3221973     RMS=    0.6077659620E-02
guidesymcheck> mean and sd:         0.4052200661        0.3259657392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4666858325        1.4666858325       -3.5824182651
guidesymcheck> mean and sd:         0.4362254021        0.3880539489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8003240724        3.0547467573       -3.6708031312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59216 E=    -120.283495464679     steps=  100 RMS= 0.78197E-02 Markov E=    -121.322197299465     t=     3571.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59217 E=    -121.529719922605     steps=  115 RMS= 0.79249E-02 Markov E=    -121.322197299465     t=     3572.0
guidesymopt> initial guidesym value for identity orientation=    -20.04160402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94251688    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51999806     iterations=     9 aa     0.965555       -0.963215         2.54210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04473103     iterations=     9 aa     -1.86031       -0.237636       -0.849762    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94251688     iterations=    12 aa    -0.177191E-01     2.38175       -0.710687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18388657     iterations=     9 aa    -0.320128E-01    -1.32012        0.317351    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94251688     iterations=    17 aa     -1.31051       -0.727035        -3.16681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17033224     iterations=    10 aa     -1.20189         2.35474        0.582843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07425352     iterations=    15 aa     -1.64657        0.160920         2.02169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08996722     iterations=    14 aa      1.35246        0.756424         1.38442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04818464     iterations=     8 aa    -0.184850        0.433484       -0.991579    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18159517     iterations=     8 aa     -1.70785       -0.862042         1.74000    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94251688     iterations=    22 aa    -0.983485E-01     2.36928       -0.678482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11223499     iterations=    10 aa      1.42693       -0.870429        -1.08991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25134897     iterations=    10 aa      2.71743        -1.65128        0.747277    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94251688     iterations=    16 aa      1.03348        0.281579         2.08915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04818464     iterations=     7 aa    -0.483151        0.127562E-01     1.25028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47825745     iterations=    16 aa      2.43305       -0.837853E-01    0.803087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51999806     iterations=    15 aa      2.41950       -0.684460        -1.24776    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51999806     iterations=     8 aa      2.35674        -1.19937        -1.38398    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94251688     iterations=    13 aa      1.01923        0.174975         1.91662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11423900     iterations=     9 aa     -1.12025         1.68331        -1.28911    
guidesymopt> BEST orientation guidesym value     -20.94251688     for aa      1.033479662        0.2815794699         2.089151752     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5297199     RMS=    0.7924855725E-02
guidesymcheck> mean and sd:         0.4279650243        0.4038893522 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      43        1.6897384240        1.6897384240       -2.2947260596
      57        1.7028222189        1.7028222189       -3.7674936643
      51        1.8415945535        1.8415945535       -3.6122654643
guidesymcheck> suggest replacing atom       51 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59218 E=     -119.8625637318 steps=   89 RMS= 0.56820E-02                               t=     3572.1
guidesymcheck> suggest replacing atom       43 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59219 E=     -121.0827642053 steps=   66 RMS= 0.47982E-02                               t=     3572.1
guidesymcheck> mean and sd:         0.4096546962        0.3515975118 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5659731019        1.7812987936       -3.4716254522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59220 E=    -120.530534623055     steps=   90 RMS= 0.69472E-02 Markov E=    -121.529719922605     t=     3572.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59221 E=    -121.536375141476     steps=   57 RMS= 0.54266E-02 Markov E=    -121.529719922605     t=     3572.2
guidesymopt> initial guidesym value for identity orientation=    -20.02951192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05229416    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05229416     iterations=    24 aa     0.862205         1.32194         3.26196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92268130     iterations=    22 aa    -0.416052        0.895294        -1.62903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05608592     iterations=     8 aa     -1.09096        0.898701         1.15224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08302651     iterations=     9 aa      1.60009        0.611469        0.766133    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09231371     iterations=     9 aa     0.969307        -2.44895        -1.34959    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05229416     iterations=    10 aa      1.01759        0.174105         1.87776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04266985     iterations=     7 aa    -0.931575        -1.88965         1.53173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57119657     iterations=    10 aa     -2.43105         1.10783        -1.05209    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13254222     iterations=    13 aa      1.33864        0.865579       -0.834205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16876850     iterations=    12 aa     -1.64237        -1.10639         1.33077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22329461     iterations=    12 aa      1.29894         1.40326        -1.28480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49019599     iterations=    27 aa    -0.775595        0.428791        0.744489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22390573     iterations=     9 aa     0.489913        0.347177         3.03907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12649363     iterations=    12 aa     0.119932E-01     2.52102        0.245010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06590536     iterations=     9 aa     -1.01763         1.53213         2.28867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49019599     iterations=    12 aa     -1.04573       -0.299884         2.18295    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31807380     iterations=     8 aa     -2.04329       -0.560708        -1.83804    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21258463     iterations=    13 aa      2.24967        -2.29847       -0.151438    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02174330     iterations=    12 aa    -0.684000         1.17663       -0.741845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45345935     iterations=     9 aa     0.837219E-01    -1.04446         1.30037    
guidesymopt> BEST orientation guidesym value     -21.05229416     for aa      1.017588110        0.1741045826         1.877760581     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5363751     RMS=    0.5426591335E-02
guidesymcheck> mean and sd:         0.4128869348        0.3589809321 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.5635291208        1.5635291208       -3.5575524136
      43        1.7123645380        1.7123645380       -2.3288477345
guidesymcheck> suggest replacing atom       43 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59222 E=     -121.1841560156 steps=   82 RMS= 0.65206E-02                               t=     3572.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59223 E=     -119.3476205283 steps=   59 RMS= 0.60761E-02                               t=     3572.3
guidesymcheck> mean and sd:         0.4158205513        0.3715187169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9264844266        2.3352867383       -2.7663840639
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59224 E=    -119.194431219415     steps=  110 RMS= 0.75188E-02 Markov E=    -121.536375141476     t=     3572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59225 E=    -121.536432780891     steps=   70 RMS= 0.58695E-02 Markov E=    -121.536375141476     t=     3572.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59226 E=    -121.196702836344     steps=   65 RMS= 0.62810E-02 Markov E=    -121.536432780891     t=     3572.4
guidesymopt> initial guidesym value for identity orientation=    -19.81462170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88460778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37232199     iterations=    11 aa     -1.81682         1.91459         1.38986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04498265     iterations=    17 aa    -0.216394        0.546174         2.32868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85182284     iterations=    14 aa    -0.140104        -2.00079        -1.03259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91929700     iterations=    13 aa      1.72222        0.783073       -0.100119E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89014067     iterations=    12 aa     0.288061        0.149258        -1.27030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37232199     iterations=    13 aa     -1.10717       -0.569324E-01    -1.59530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43105322     iterations=    17 aa     0.126932        0.832442         1.17635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93296287     iterations=    10 aa    -0.995251        0.322662       -0.883415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77562638     iterations=    14 aa    -0.113398E-01   -0.522364         1.40142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94757561     iterations=    20 aa     -1.62389         1.43647        -2.00185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14247280     iterations=     8 aa     -1.47209        0.850520         1.63795    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88460778     iterations=    11 aa     -2.39707        0.144651        0.815870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07763449     iterations=     9 aa      1.30980       -0.507476       -0.343198E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93296287     iterations=     9 aa      2.13580        0.761588E-01   -0.159482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83644746     iterations=    19 aa    -0.610915        -2.77372       -0.617031    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88460778     iterations=    13 aa     0.632599       -0.619557        0.159761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37232199     iterations=    15 aa      1.11759         1.85143        0.114831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43105322     iterations=    11 aa     -2.51610        0.345219       -0.851938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07763449     iterations=    16 aa     0.136199        -1.69433        -1.82653    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88460778     iterations=    21 aa     0.558951       -0.685542       -0.490350E-01
guidesymopt> BEST orientation guidesym value     -20.88460778     for aa     0.5589511621       -0.6855415668       -0.4903498246E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1967028     RMS=    0.6280979473E-02
guidesymcheck> mean and sd:         0.4297638885        0.3803738718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7360131615        1.7360131615       -3.8450388591
guidesymcheck> mean and sd:         0.4170978775        0.3541093498 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8519836181        2.1604054841       -3.6899204325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59227 E=    -121.002274159157     steps=   95 RMS= 0.65016E-02 Markov E=    -121.196702836344     t=     3572.5
guidesymopt> initial guidesym value for identity orientation=    -19.93061026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96254495    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96254495     iterations=    13 aa     -1.78483         1.31350        0.203304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60210096     iterations=    11 aa    -0.987786        0.496882E-01     1.57732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15784188     iterations=    12 aa     0.329309        -2.02319       -0.316637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48070831     iterations=    13 aa      1.01797        0.291902       -0.742424    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96254495     iterations=    13 aa    -0.397413        -1.06760        -2.02562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60210096     iterations=    13 aa      2.20079         1.82473         1.34632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40314425     iterations=     8 aa      1.24430         1.64246        0.259167    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40314425     iterations=    13 aa      1.01298         1.81495        0.430220    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96254495     iterations=    13 aa     0.913704         2.33304        -1.13929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09853195     iterations=     7 aa    -0.964057        -1.32740         1.56864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40314425     iterations=    11 aa    -0.242794        -1.13827         1.15577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07197624     iterations=     6 aa    -0.692542        -1.72057         1.54503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07197624     iterations=    11 aa     -1.55407        0.584712       -0.791140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40314425     iterations=     8 aa     0.244865        -1.27274         1.84924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87164878     iterations=     7 aa     0.677410E-01     1.71485        0.568463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12777509     iterations=    13 aa     0.188277         1.43148       -0.157260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11777981     iterations=    10 aa    -0.921050         1.34376         1.27192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12777509     iterations=    18 aa     -1.85342        0.430125         2.12489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60210096     iterations=    10 aa    -0.388442        0.797441       -0.406087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12630399     iterations=    10 aa    -0.594101        -1.62971        0.765597    
guidesymopt> BEST orientation guidesym value     -20.96254495     for aa     0.6310666556       -0.6872952055       -0.1926406615E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0022742     RMS=    0.6501600297E-02
guidesymcheck> mean and sd:         0.3902299275        0.3231605936 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4053468435        0.3774272102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.1712771696        2.6432500667       -3.3799652665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59228 E=    -120.450651126570     steps=  154 RMS= 0.76499E-02 Markov E=    -121.002274159157     t=     3572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59229 E=    -121.004586982619     steps=  100 RMS= 0.77751E-02 Markov E=    -121.002274159157     t=     3572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59230 E=    -119.223529585150     steps=  146 RMS= 0.66998E-02 Markov E=    -121.004586982619     t=     3572.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59231 E=    -120.523585282403     steps=   87 RMS= 0.58372E-02 Markov E=    -121.004586982619     t=     3572.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59232 E=    -120.315226116338     steps=   76 RMS= 0.57990E-02 Markov E=    -121.004586982619     t=     3572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59233 E=    -121.005089694818     steps=   72 RMS= 0.75755E-02 Markov E=    -121.004586982619     t=     3572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59234 E=    -120.657864987246     steps=   75 RMS= 0.67048E-02 Markov E=    -121.005089694818     t=     3572.9
guidesymopt> initial guidesym value for identity orientation=    -19.78915272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87679662    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32488594     iterations=    17 aa     -2.25450       -0.715506       -0.464369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81733349     iterations=     7 aa    -0.387822        -1.29532        0.418699    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38157637     iterations=     7 aa      2.29348       -0.771426        0.419561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32488594     iterations=    20 aa     0.876397        0.103598        -1.23253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32488594     iterations=    24 aa    -0.843439E-01    0.932170         1.66205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97933176     iterations=    12 aa     0.156390       -0.153031       -0.895879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75218589     iterations=    15 aa     -1.26054        -1.15778       -0.309744    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65483612     iterations=    15 aa     -2.16302        -1.82801         1.34414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24619150     iterations=    10 aa     -1.06514       -0.228641         2.01118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76927071     iterations=     9 aa      1.28333        0.427031         1.20909    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65483612     iterations=    15 aa     -1.78717         1.39009        0.213661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32488594     iterations=    16 aa     -2.30688         1.43356        -1.15174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67705615     iterations=     8 aa    -0.296894        0.113856         1.09073    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65483612     iterations=    10 aa    -0.852474       -0.930394        -2.63966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26102816     iterations=    10 aa    -0.499931       -0.994364        0.659494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98361162     iterations=    13 aa     0.269231       -0.792237         1.98329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32488594     iterations=    23 aa     0.756541        0.360026       -0.620670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38157637     iterations=    12 aa     0.696037        0.865268        -2.75272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97933176     iterations=    13 aa     -2.13497        -2.15702        0.289357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00428944     iterations=    13 aa     0.568348E-02     1.46352       -0.109923    
guidesymopt> BEST orientation guidesym value     -20.65483612     for aa    -0.8524739587       -0.9303936174        -2.639657710     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6578650     RMS=    0.6704807073E-02
guidesymcheck> mean and sd:         0.4350620845        0.3704671835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.5609697685        1.5609697685       -2.4663053043
guidesymcheck> mean and sd:         0.4536519150        0.3924744623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6683423949        1.7055833590       -3.6549844888
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59235 E=    -120.291488210517     steps=   73 RMS= 0.78701E-02 Markov E=    -120.657864987246     t=     3573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59236 E=    -119.366982811539     steps=  117 RMS= 0.69975E-02 Markov E=    -120.657864987246     t=     3573.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59237 E=    -120.135764376736     steps=  152 RMS= 0.70125E-02 Markov E=    -120.657864987246     t=     3573.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59238 E=    -120.252534907063     steps=  179 RMS= 0.79829E-02 Markov E=    -120.657864987246     t=     3573.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59239 E=    -120.722522586477     steps=   77 RMS= 0.69034E-02 Markov E=    -120.657864987246     t=     3573.3
guidesymopt> initial guidesym value for identity orientation=    -19.89111796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32146352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10938204     iterations=     7 aa     0.419088        0.202027       -0.538753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30449698     iterations=    18 aa      1.49126       -0.711190         3.05852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37948031     iterations=    17 aa      2.14039         1.71963         1.13807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06147987     iterations=     8 aa     0.497504        0.871425        0.810529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30449698     iterations=    13 aa     0.707090         2.06979        0.348954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91269073     iterations=    11 aa    -0.998273        -1.27616        -1.26424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01628664     iterations=    11 aa      1.30425        0.931473        -1.16523    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74623196     iterations=     7 aa     0.692818         2.37030       -0.989354    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74623196     iterations=     9 aa     -2.04361         1.01803        0.432294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85506965     iterations=    10 aa      1.78933       -0.503606E-01    -1.68249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78725866     iterations=     8 aa     -1.10358       -0.875337       -0.289702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10938204     iterations=     8 aa     0.490007       -0.477131        -2.91593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07562771     iterations=     7 aa      1.40425         1.72017         2.20897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31877120     iterations=    12 aa      2.46188        0.325278         1.02572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37948031     iterations=    19 aa     -1.46058        -2.39302        -1.18063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85506965     iterations=     9 aa     -1.18029         1.43035         1.83011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10519853     iterations=    13 aa      1.04630        -1.52083       -0.258476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12442711     iterations=    12 aa     0.207471       -0.190808E-01    0.801878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83364306     iterations=    12 aa     0.702338         2.62315        0.339403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94743966     iterations=    27 aa    -0.577682       -0.513002        0.170389    
guidesymopt> BEST orientation guidesym value     -20.74623196     for aa     -2.043613639         1.018032573        0.4322944699     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7225226     RMS=    0.6903385244E-02
guidesymcheck> mean and sd:         0.4561201686        0.4049489596 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.7221594841        1.7221594841       -3.2802533841
      36        1.7550830829        1.7550830829       -3.9024420269
guidesymcheck> suggest replacing atom       36 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59240 E=     -120.0495209923 steps=   72 RMS= 0.68332E-02                               t=     3573.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59241 E=     -119.9174957079 steps=   77 RMS= 0.79587E-02                               t=     3573.5
guidesymcheck> mean and sd:         0.4444310680        0.3693145847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59242 E=    -119.960771637152     steps=  118 RMS= 0.74852E-02 Markov E=    -120.722522586477     t=     3573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59243 E=    -120.880505632090     steps=  155 RMS= 0.52149E-02 Markov E=    -120.722522586477     t=     3573.6
guidesymopt> initial guidesym value for identity orientation=    -19.68778537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48532545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84704024     iterations=     9 aa     -1.07232        -1.18739         1.62975    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70810459     iterations=    20 aa    -0.329898E-01   -0.356117E-01     2.39864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11190225     iterations=    10 aa     0.796172       -0.450527        -2.18099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63327486     iterations=    11 aa    -0.678046         2.97605       -0.275807    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.53990467     iterations=    14 aa     -1.31574         1.94554       -0.102290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71456193     iterations=    11 aa     0.502736        -1.91013         1.69197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58955400     iterations=    10 aa      1.21363        0.225644        -2.16375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98943939     iterations=    10 aa      1.00312         2.21983        0.910477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48532545     iterations=    10 aa      2.34960       -0.313855       -0.967285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03643415     iterations=     9 aa     -1.60204        -1.00414        -1.39007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16425004     iterations=     7 aa    -0.104055         1.21383         1.76933    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98943939     iterations=     9 aa      1.99454        -1.35721       -0.858853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20530713     iterations=    13 aa    -0.954684        0.225466         1.29727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16425004     iterations=    13 aa      1.15564       -0.322294        -1.68387    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53990467     iterations=    24 aa     -2.06243         1.17424        0.346166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48532545     iterations=    13 aa     -1.86021         2.04264         1.43734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06626618     iterations=     9 aa     0.535598       -0.717126         2.49067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20530713     iterations=     5 aa     -1.74019        -2.01659        -1.26697    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.53990467     iterations=    14 aa      1.49970         2.25826        -1.09223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71517950     iterations=    15 aa      2.23986         1.98703       -0.263174    
guidesymopt> BEST orientation guidesym value     -20.53990467     for aa     -2.062425586         1.174242806        0.3461658289     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8805056     RMS=    0.5214853176E-02
guidesymcheck> mean and sd:         0.4621927173        0.4026738919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9954791072        1.9954791072       -2.8060580856
guidesymcheck> mean and sd:         0.4893146492        0.5311379615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.6128614837        4.7386589283       -3.6509758498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59244 E=    -120.280182199826     steps=  100 RMS= 0.62425E-02 Markov E=    -120.880505632090     t=     3573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59245 E=    -121.026265736436     steps=   68 RMS= 0.66645E-02 Markov E=    -120.880505632090     t=     3573.7
guidesymopt> initial guidesym value for identity orientation=    -19.95892141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05740493    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95947366     iterations=    13 aa     0.441050       -0.672289       -0.194072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97278261     iterations=    16 aa     -1.98288        0.265231        -1.58101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05740493     iterations=     9 aa      2.77736         1.23055       -0.145235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02566859     iterations=     9 aa     0.317984         1.54840        -1.71163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38840385     iterations=    10 aa      2.65035       -0.470721       -0.793103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18005647     iterations=     9 aa     -2.07750         1.15955         1.53462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07921597     iterations=    12 aa      1.74353       -0.297094       -0.137419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97278261     iterations=    15 aa     -2.01244        0.889903        -1.90865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17290678     iterations=     6 aa     0.626165        -1.40180       -0.995577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31849804     iterations=    12 aa     0.749875        0.154927E-01    -1.25924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53020404     iterations=    10 aa    -0.516422         2.30179        0.924126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05740493     iterations=     7 aa    -0.917028         2.89073        0.135665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47853616     iterations=    22 aa     0.537414         1.02162        -2.20055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53020404     iterations=    13 aa      2.09834        -1.99093        -1.48400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05740493     iterations=     9 aa     -2.60725         1.69395        0.212136    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95947366     iterations=    13 aa      2.60274         1.51200        -1.26172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26772265     iterations=    11 aa     0.836638        -2.43799         1.09060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53020404     iterations=    28 aa     0.898784       -0.958176         2.50244    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95947366     iterations=    15 aa     0.814627       -0.243256         1.12682    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05740493     iterations=     7 aa      1.62521         2.52761       -0.368998E-01
guidesymopt> BEST orientation guidesym value     -20.95947366     for aa     0.4410504337       -0.6722888874       -0.1940720481     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0262657     RMS=    0.6664459901E-02
guidesymcheck> mean and sd:         0.4248933274        0.3955083274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.7762295304        1.7762295304       -3.7368744382
guidesymcheck> mean and sd:         0.4251957863        0.3828890781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59246 E=    -121.299589352792     steps=   62 RMS= 0.68512E-02 Markov E=    -121.026265736436     t=     3573.8
guidesymopt> initial guidesym value for identity orientation=    -20.01343229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41662444    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45919432     iterations=    11 aa     0.983197E-01    0.471004         1.32832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95672490     iterations=    14 aa     -2.04958         1.17335        0.369606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11302130     iterations=     9 aa    -0.628138E-01     1.11823       -0.744138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11302130     iterations=    13 aa     0.298606E-01     1.13269       -0.891050    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95672490     iterations=    11 aa    -0.424235       -0.900620        -2.08763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08536938     iterations=    10 aa     -1.23226        0.562783       -0.419561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50792541     iterations=    10 aa     0.754595        -2.15989       -0.368412    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36033638     iterations=    11 aa     -2.17055        0.593969E-01     2.09206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33860104     iterations=    15 aa    -0.313450        -1.16664       -0.662875E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83974109     iterations=    12 aa    -0.633052       -0.521402        -1.90314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45919432     iterations=     9 aa     -2.72814        0.799804       -0.533048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50792541     iterations=    14 aa      2.37707       -0.280750        0.783673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12641993     iterations=    19 aa    -0.672625         2.02023        -1.79703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38476214     iterations=     8 aa     0.293074         1.23307        -1.99386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08536938     iterations=     9 aa      1.80873        0.846298E-01    0.323151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36033638     iterations=    28 aa    -0.830081         1.42736        0.713719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08536938     iterations=    10 aa     -1.35066       -0.156819        0.498393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19990035     iterations=    17 aa    -0.605006E-02   -0.930257         2.00595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36630218     iterations=    17 aa     -2.29594        0.690157        -1.35411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50792541     iterations=    10 aa    -0.909934        -2.34465        -1.03084    
guidesymopt> BEST orientation guidesym value     -20.95672490     for aa     -2.049584282         1.173347196        0.3696055713     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2995894     RMS=    0.6851206067E-02
guidesymcheck> mean and sd:         0.4203663449        0.3671772656 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4330776476        0.3823462785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59247 E=    -120.101716674986     steps=   87 RMS= 0.77950E-02 Markov E=    -121.299589352792     t=     3573.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59248 E=    -121.680457781351     steps=   64 RMS= 0.73037E-02 Markov E=    -121.299589352792     t=     3573.9
guidesymopt> initial guidesym value for identity orientation=    -20.07879152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72312897    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72312897     iterations=     7 aa     -1.96094         1.86887         1.41975    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49292868     iterations=    11 aa     -2.44178       -0.303493       -0.465702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38217635     iterations=    12 aa     -1.19102        -1.18836        -1.35105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47170347     iterations=    17 aa      1.89838         1.59293       -0.121870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19521643     iterations=    10 aa     -3.00564        -1.16307        0.933102E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16651074     iterations=     8 aa      1.62008       -0.395897        -1.46955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00236684     iterations=    11 aa     0.823733        0.281612        0.873293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67335304     iterations=    13 aa     -3.18249       -0.920655        -1.24412    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03116062     iterations=    13 aa     0.584911         2.42966       -0.886149    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03116062     iterations=    10 aa     0.852699         2.39909       -0.968808    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03116062     iterations=    11 aa     0.940431       -0.156949E-01     1.61218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00236684     iterations=    15 aa     0.198694        -1.07286        -2.31703    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03116062     iterations=     8 aa     0.459463       -0.697700       -0.206787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67335304     iterations=     7 aa     0.146376        0.937157        -1.79128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72312897     iterations=    14 aa     0.789164         2.04683        0.345463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29079357     iterations=     9 aa      1.13951        -1.69959        0.178011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00933765     iterations=     9 aa      1.27174         1.49652         1.29221    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38217635     iterations=    20 aa      1.77606       -0.542756         1.82786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99840632     iterations=     8 aa    -0.470698       -0.214951         1.89565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17910366     iterations=    14 aa     -1.76026       -0.846648         1.50943    
guidesymopt> BEST orientation guidesym value     -21.03116062     for aa     0.5849106830         2.429658626       -0.8861494396     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6804578     RMS=    0.7303718066E-02
guidesymcheck> mean and sd:         0.4082089362        0.3415744954 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6258716814        1.6258716814       -2.8924371590
guidesymcheck> mean and sd:         0.4491100222        0.4828587749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.0931303641        4.4240889791       -3.4386787604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59249 E=    -119.859973840843     steps=   94 RMS= 0.75871E-02 Markov E=    -121.680457781351     t=     3574.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59250 E=    -120.607570725411     steps=   67 RMS= 0.75672E-02 Markov E=    -121.680457781351     t=     3574.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59251 E=    -120.632504585793     steps=  206 RMS= 0.64287E-02 Markov E=    -121.680457781351     t=     3574.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59252 E=    -120.111617325676     steps=   85 RMS= 0.68279E-02 Markov E=    -121.680457781351     t=     3574.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59253 E=    -121.227002399031     steps=   55 RMS= 0.76854E-02 Markov E=    -121.680457781351     t=     3574.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59254 E=    -121.580739886469     steps=  105 RMS= 0.62588E-02 Markov E=    -121.680457781351     t=     3574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59255 E=    -121.679945957182     steps=   59 RMS= 0.58737E-02 Markov E=    -121.680457781351     t=     3574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59256 E=    -121.673686065647     steps=   55 RMS= 0.78275E-02 Markov E=    -121.679945957182     t=     3574.4
guidesymopt> initial guidesym value for identity orientation=    -20.08164023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35142599    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38464451     iterations=    12 aa     0.500562       -0.116937        -1.79567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97268498     iterations=    11 aa    -0.136220        0.457500        -1.40166    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65545924     iterations=    21 aa     -3.46257       -0.334322        -1.14400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37047902     iterations=    13 aa     0.912315E-01     1.63494       -0.214699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51980826     iterations=    23 aa     0.794080       -0.537885        -2.34249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14320494     iterations=    16 aa     0.604228         2.49169         1.07862    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07355824     iterations=     9 aa    -0.844486       -0.882734        -2.68104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65425706     iterations=    13 aa    -0.202027         2.27712        0.832569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09020030     iterations=     5 aa     0.115767        0.577587E-01     1.45333    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07355824     iterations=    24 aa    -0.959352         2.09799       -0.280166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42152553     iterations=     9 aa     0.970959       -0.594861         3.29312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07831500     iterations=     9 aa     0.925225        -1.60115        -1.71563    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65425706     iterations=    12 aa     -1.64276         2.00906         1.35603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42152553     iterations=     9 aa     0.387853       -0.745797         2.31276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65545924     iterations=     9 aa     0.690873        0.931089        -2.66059    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24320238     iterations=     7 aa      1.23831       -0.903408         1.93309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37047902     iterations=     9 aa     0.538006         1.58185       -0.628745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20493590     iterations=    11 aa    -0.185309        -1.77411        -2.52687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73030615     iterations=    16 aa      1.13267        -1.18109         2.70803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43251000     iterations=    12 aa     -1.56280       -0.866671        -2.64562    
guidesymopt> BEST orientation guidesym value     -21.07355824     for aa    -0.9593524914         2.097994377       -0.2801664199     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6736861     RMS=    0.7827547171E-02
guidesymcheck> mean and sd:         0.4357287317        0.4506303659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.8612451490        2.8612451490       -3.4961396275
guidesymcheck> mean and sd:         0.3964861524        0.3444992275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7488021793        1.9903219874       -3.2776325122
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59257 E=    -120.779493534322     steps=  119 RMS= 0.79932E-02 Markov E=    -121.673686065647     t=     3574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59258 E=    -120.614583589068     steps=   84 RMS= 0.48372E-02 Markov E=    -121.673686065647     t=     3574.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59259 E=    -121.884775518056     steps=   72 RMS= 0.58760E-02 Markov E=    -121.673686065647     t=     3574.6
guidesymopt> initial guidesym value for identity orientation=    -20.02840257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55690576    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93536525     iterations=    10 aa     0.989789        0.708236         2.75778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55690576     iterations=    13 aa      1.27615         1.63206        0.205377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81994345     iterations=     6 aa    -0.749214       -0.986165         1.64687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34893144     iterations=     6 aa     0.104042        0.444227         1.43882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40970273     iterations=    25 aa    -0.294005        0.952035       -0.659009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04893850     iterations=    13 aa     -3.17346       -0.162746        0.251713E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05407135     iterations=    17 aa    -0.648172E-01    -1.46836       -0.237942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29446614     iterations=     7 aa      1.08878       -0.570131        -2.11570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05407135     iterations=     8 aa     0.647673         1.60356       -0.726731    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40695704     iterations=     9 aa     0.515699        -1.02745       -0.121084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79587022     iterations=     8 aa      1.55025        0.719838         1.30142    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93536525     iterations=     5 aa     0.624639       -0.550699        0.296958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55690576     iterations=    16 aa     -1.19788        0.135003        -1.52072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04893850     iterations=    14 aa     -2.69202        -1.69437       -0.610353E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05407135     iterations=     9 aa    -0.532867         1.60053        0.330227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28740845     iterations=    25 aa     -2.45779       -0.166071       -0.496387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55690576     iterations=     8 aa    -0.268664E-01     2.23361        0.995029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55690576     iterations=    17 aa     0.456526        -1.26115         2.07585    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93536525     iterations=    12 aa    -0.599986       -0.907150        -2.36304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95290661     iterations=     8 aa     0.556831       -0.677667        -1.41747    
guidesymopt> BEST orientation guidesym value     -20.93536525     for aa     0.9897892218        0.7082362465         2.757782731     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8847755     RMS=    0.5875970161E-02
guidesymcheck> mean and sd:         0.4324572163        0.4346447651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.5347817387        2.5347817387       -3.3956234656
guidesymcheck> mean and sd:         0.4171250104        0.3866297008 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2138033046        2.3482420979       -3.1968623709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59260 E=    -120.954364993731     steps=   86 RMS= 0.54691E-02 Markov E=    -121.884775518056     t=     3574.6
guidesymopt> initial guidesym value for identity orientation=    -20.19215799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93165897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93890594     iterations=     8 aa    -0.105675       -0.463279        -1.90958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97329809     iterations=     9 aa     0.251213         2.34795         1.91487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51793776     iterations=    14 aa    -0.614006        0.750685        0.100898E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33144787     iterations=    10 aa     -2.23373         1.38054       -0.903630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17063564     iterations=    12 aa    -0.152828         1.07276         1.35472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27596605     iterations=    13 aa    -0.366529         1.26937        -2.75745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86928937     iterations=    10 aa      2.07514       -0.369618        -1.62942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12223336     iterations=    15 aa     -1.37472         1.17792         1.12825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13480465     iterations=     8 aa     -2.00968         1.18130         1.57437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51049696     iterations=    12 aa      1.98016        0.621808E-01    0.958768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27596605     iterations=     8 aa      2.08353        0.860517        0.168814    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11112273     iterations=    11 aa    -0.744398        -1.49893       -0.740509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13480465     iterations=     8 aa    -0.280512        -1.19485        0.223302E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51793776     iterations=    13 aa    -0.407261        0.890720       -0.462164    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93165897     iterations=    15 aa     -1.46622         1.80417       -0.457648E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29901526     iterations=    11 aa     -1.87123        -1.07862       -0.638330E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27596605     iterations=     7 aa    -0.874562       -0.180288       -0.583187E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51793776     iterations=    12 aa     0.554417        -2.14262       -0.482792    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33144787     iterations=     8 aa     0.776417       -0.447233        -1.93573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51793776     iterations=    14 aa     -1.79264        -1.96702        -1.38606    
guidesymopt> BEST orientation guidesym value     -20.93165897     for aa     -2.349336361        0.5644896714        0.6310770227     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9543650     RMS=    0.5469100919E-02
guidesymcheck> mean and sd:         0.4428468019        0.4268276942 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.7917352405        1.7917352405       -3.3550395953
      58        2.0965888529        2.0965888529       -3.4302228374
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59261 E=     -120.7051630197 steps=   46 RMS= 0.70845E-02                               t=     3574.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59262 E=     -119.5416836634 steps=   60 RMS= 0.74249E-02                               t=     3574.7
guidesymcheck> mean and sd:         0.4509560686        0.4595259694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.5158897166        3.4217789190       -3.5631512734
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59263 E=    -119.035892098644     steps=   92 RMS= 0.45817E-02 Markov E=    -120.954364993731     t=     3574.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59264 E=    -120.080405136094     steps=  107 RMS= 0.75082E-02 Markov E=    -120.954364993731     t=     3574.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59265 E=    -120.450761055263     steps=  116 RMS= 0.55915E-02 Markov E=    -120.954364993731     t=     3574.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59266 E=    -120.373441239116     steps=  122 RMS= 0.78433E-02 Markov E=    -120.954364993731     t=     3575.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59267 E=    -121.262935053572     steps=   79 RMS= 0.79200E-02 Markov E=    -120.954364993731     t=     3575.0
guidesymopt> initial guidesym value for identity orientation=    -20.20076930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22634510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81529659     iterations=     5 aa     0.699542         1.61209        0.210272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03892298     iterations=    17 aa      2.33259       -0.119587         1.22083    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.22634510     iterations=     8 aa      1.17799         2.88517        0.210296E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50602438     iterations=    32 aa     -1.19655        0.732302E-01    -1.47049    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36833200     iterations=    12 aa     -1.26647        0.415166        0.643922    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65767906     iterations=    17 aa     0.832314         1.24789         3.35910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22634510     iterations=     8 aa    -0.308787E-01    0.257649E-01    -2.77123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36833200     iterations=     9 aa    -0.166104         1.41157        -1.27955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75413128     iterations=    10 aa     -1.87501       -0.983524         1.98086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46911182     iterations=    14 aa      2.55363        0.448380        0.872036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12547893     iterations=    12 aa     -2.23854         1.44366       -0.923643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75413128     iterations=     8 aa     -1.84159       -0.116922         1.45128    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50602438     iterations=    13 aa     -1.18321        0.906125        -2.46114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36833200     iterations=    10 aa     -1.44556       -0.419607         1.63300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97247435     iterations=    15 aa     -2.93845        0.538891        0.679672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50602438     iterations=    19 aa     -1.23173        0.407611        -1.91503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22634510     iterations=     7 aa      3.11937        0.132136E-01   -0.281907E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13213871     iterations=    11 aa     -2.16892         1.14282        -1.10281    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65767906     iterations=     7 aa    -0.588048       -0.883640        -2.37622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90364922     iterations=    16 aa     0.439606         2.27740         1.92008    
guidesymopt> BEST orientation guidesym value     -20.65767906     for aa     0.8323140487         1.247894693         3.359099938     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2629351     RMS=    0.7920010897E-02
guidesymcheck> mean and sd:         0.5102405989        0.5592314625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.5291262174        3.5291262174       -3.4193961435
guidesymcheck> mean and sd:         0.4677968189        0.4131893296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.0260951402        2.1165966263       -3.3672881234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59268 E=    -120.099858219337     steps=  116 RMS= 0.73381E-02 Markov E=    -121.262935053572     t=     3575.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59269 E=    -119.669506004668     steps=   97 RMS= 0.35794E-02 Markov E=    -121.262935053572     t=     3575.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59270 E=    -120.917087384847     steps=  121 RMS= 0.61188E-02 Markov E=    -121.262935053572     t=     3575.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59271 E=    -120.558411256323     steps=  146 RMS= 0.72356E-02 Markov E=    -121.262935053572     t=     3575.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59272 E=    -120.271206103400     steps=   93 RMS= 0.68133E-02 Markov E=    -121.262935053572     t=     3575.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59273 E=    -121.250779201694     steps=  150 RMS= 0.72318E-02 Markov E=    -121.262935053572     t=     3575.5
guidesymopt> initial guidesym value for identity orientation=    -20.18291898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64034252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10912572     iterations=     9 aa    -0.171921E-01     1.11439         1.86952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95813100     iterations=    18 aa     -2.25659        -1.57213        0.106198E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95813100     iterations=     9 aa      1.70732        -2.56467        0.610782    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12731057     iterations=    16 aa     0.632612        0.394882        0.992813E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39996092     iterations=    17 aa    -0.994994E-01    -1.16277         1.27708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43157595     iterations=    11 aa     -1.15104        0.622335        0.361134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73805802     iterations=    17 aa    -0.649341        0.505546         1.24355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93566809     iterations=     6 aa     -1.25745        -1.10713        -1.51467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98013016     iterations=     4 aa     0.513904        -1.47172        -1.85933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39996092     iterations=    11 aa      2.24406       -0.442828        -1.12610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49451778     iterations=    10 aa     0.949429         1.50993         2.96722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89237267     iterations=    12 aa    -0.773774        -1.98547       -0.751697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10912572     iterations=    14 aa     0.937437       -0.779231        -2.27776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39996092     iterations=    19 aa      1.42084         1.49659        0.490394E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25472097     iterations=     6 aa     -2.20875        0.307516         1.13644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43157595     iterations=    18 aa      1.99183        0.676007         1.37424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11379549     iterations=    10 aa     -2.48190        0.379140       -0.777372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83923144     iterations=    10 aa    -0.237039         1.64142        -2.44387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83519972     iterations=    10 aa    -0.420447         1.58246         1.26038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90476071     iterations=    20 aa     -1.16106         2.44888        0.319508    
guidesymopt> BEST orientation guidesym value     -20.64034252     for aa     0.9067184895       -0.7169231722E-01     1.497350625     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2507792     RMS=    0.7231765834E-02
guidesymcheck> mean and sd:         0.4598959221        0.3873242271 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.6550224663        1.6550224663       -3.7160156120
      14        1.6853618057        1.6853618057       -3.8112882306
guidesymcheck> suggest replacing atom       14 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59274 E=     -119.5176831823 steps=   68 RMS= 0.67718E-02                               t=     3575.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59275 E=     -120.0731039285 steps=   78 RMS= 0.65185E-02                               t=     3575.6
guidesymcheck> mean and sd:         0.4578023825        0.3857566698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6865804171        1.9065719879       -3.5968151294
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59276 E=    -120.143709928786     steps=   77 RMS= 0.68322E-02 Markov E=    -121.250779201694     t=     3575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59277 E=    -119.739156410354     steps=   95 RMS= 0.65786E-02 Markov E=    -121.250779201694     t=     3575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59278 E=    -119.626909677420     steps=   99 RMS= 0.75294E-02 Markov E=    -121.250779201694     t=     3575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59279 E=    -120.677487049940     steps=   67 RMS= 0.74844E-02 Markov E=    -121.250779201694     t=     3575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59280 E=    -120.820141454352     steps=   74 RMS= 0.69238E-02 Markov E=    -121.250779201694     t=     3575.8
guidesymopt> initial guidesym value for identity orientation=    -20.27941106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28560405    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42795913     iterations=    12 aa     0.598069        0.833884        -2.49508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81861164     iterations=     9 aa     -1.12248        -1.55355        -1.98240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02287563     iterations=    12 aa     0.445906E-01   -0.249805        0.187554E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73658168     iterations=     6 aa     -1.33649        0.809172       -0.632824E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22823382     iterations=    12 aa      1.04756       -0.199202        -1.66299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22823382     iterations=    13 aa     -2.31897        0.875007        -1.10284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97199364     iterations=    15 aa     -1.33761       -0.992715         1.04150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31332439     iterations=    10 aa    -0.694663        -2.05737        -1.53103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01180961     iterations=     9 aa     0.376802       -0.267478E-01     1.14887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87113624     iterations=     8 aa     0.313401       -0.435882        -2.90267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02287563     iterations=    10 aa     0.264487       -0.131489         1.87295    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58309060     iterations=    15 aa     0.590784       -0.519674        0.328403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08057564     iterations=    22 aa    -0.160203E-01    -1.67234       -0.104195    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28560405     iterations=    10 aa      2.82654        -1.35891       -0.250177E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58309060     iterations=    12 aa    -0.234315       -0.873726        -1.76713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30034727     iterations=    11 aa     0.937305        0.259715       -0.507643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32522671     iterations=     8 aa     -1.08912       -0.328386         2.12178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18161952     iterations=    12 aa     0.743008       -0.658291        -2.27413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99154569     iterations=     6 aa     0.548853E-01    -2.06811         2.03229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30034727     iterations=     8 aa    -0.384789         1.22492         2.39131    
guidesymopt> BEST orientation guidesym value     -20.58309060     for aa    -0.2343152995       -0.8737264120        -1.767129682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8201415     RMS=    0.6923750705E-02
guidesymcheck> mean and sd:         0.4928996319        0.4310665960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706802589        0.4190417699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7358031768        2.7686004972       -3.2825284658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59281 E=    -120.119700606774     steps=  177 RMS= 0.71930E-02 Markov E=    -120.820141454352     t=     3575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59282 E=    -120.414401520574     steps=   87 RMS= 0.63633E-02 Markov E=    -120.820141454352     t=     3576.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59283 E=    -119.664182692625     steps=  129 RMS= 0.78303E-02 Markov E=    -120.820141454352     t=     3576.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59284 E=    -120.267366546833     steps=  156 RMS= 0.75939E-02 Markov E=    -120.820141454352     t=     3576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59285 E=    -119.542001028398     steps=  125 RMS= 0.68227E-02 Markov E=    -120.820141454352     t=     3576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59286 E=    -120.558921247618     steps=  113 RMS= 0.70199E-02 Markov E=    -120.820141454352     t=     3576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59287 E=    -120.120846284256     steps=  200 RMS= 0.74769E-02 Markov E=    -120.820141454352     t=     3576.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59288 E=    -120.703413007192     steps=   85 RMS= 0.79808E-02 Markov E=    -120.820141454352     t=     3576.5
guidesymopt> initial guidesym value for identity orientation=    -20.14947051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16453102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61182153     iterations=    16 aa     -1.25985         1.98848       -0.114292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16548973     iterations=    23 aa     -2.40924        0.926801        -1.03304    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02960853     iterations=     9 aa     0.982238        -1.82069        -1.50470    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61182153     iterations=     8 aa    -0.427388       -0.879928        -2.12413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34006083     iterations=    12 aa     -1.12485       -0.269360         2.02356    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46139266     iterations=     7 aa    -0.217224        -1.21899        -1.74936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16548973     iterations=    24 aa     0.948964       -0.561281        -2.36938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28286582     iterations=     8 aa     0.209072        -2.47020         1.20145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28286582     iterations=    14 aa     0.386211E-01     1.15734         1.86974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16453102     iterations=    18 aa      1.95323        -2.46134        0.459884E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28286582     iterations=     9 aa     0.566110        0.837717        0.861976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95137614     iterations=    16 aa      1.35927        -1.09830        -1.34536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40098983     iterations=    10 aa    -0.897163       -0.568124         2.62131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16548973     iterations=    21 aa     0.346128        0.789184        0.771561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28286582     iterations=    12 aa    -0.290718         1.24917         2.32162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20460812     iterations=     6 aa    -0.664084        -2.08724        -1.51353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76944319     iterations=    17 aa    -0.899778         1.84509         1.35864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03288644     iterations=     9 aa     -2.11217        -1.43174        -1.53353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95116487     iterations=    10 aa    -0.199665       -0.185280        -1.99693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16548973     iterations=    18 aa     -2.34862       -0.375969       -0.588360    
guidesymopt> BEST orientation guidesym value     -20.61182153     for aa     -1.259854686         1.988477957       -0.1142922472     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7034130     RMS=    0.7980788370E-02
guidesymcheck> mean and sd:         0.4569743342        0.4148179647 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5023222485        0.5447678761 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.1190930049        4.7548100964       -2.9240851150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59289 E=    -120.163734297770     steps=   59 RMS= 0.72681E-02 Markov E=    -120.703413007192     t=     3576.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59290 E=    -119.969533613526     steps=   70 RMS= 0.45726E-02 Markov E=    -120.703413007192     t=     3576.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59291 E=    -119.445124437333     steps=  136 RMS= 0.72047E-02 Markov E=    -120.703413007192     t=     3576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59292 E=    -120.461638972785     steps=   76 RMS= 0.73957E-02 Markov E=    -120.703413007192     t=     3576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59293 E=    -120.938358692814     steps=   82 RMS= 0.77263E-02 Markov E=    -120.703413007192     t=     3576.7
guidesymopt> initial guidesym value for identity orientation=    -19.96103018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51346357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00334138     iterations=     9 aa     0.652033E-01   -0.226344E-01    -1.63118    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21197225     iterations=    15 aa     0.452361        0.675190        0.446229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36021134     iterations=    17 aa      1.57619         1.34506       -0.741634E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03041352     iterations=     7 aa     -2.43461        -1.34972       -0.977700E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25674030     iterations=     9 aa     -1.57761         1.28264        0.551302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10299382     iterations=    11 aa     -2.16005       -0.339758        -2.02017    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51346357     iterations=    10 aa      1.09954        -1.86810       -0.866462E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99008420     iterations=     7 aa     -1.22193        0.962522         1.90025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84551649     iterations=    10 aa     0.168681E-01    -2.91553       -0.522096    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27766358     iterations=    23 aa    -0.294200         1.20548         2.17573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37499571     iterations=     9 aa     0.559241       -0.818776       -0.389527    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00334138     iterations=    10 aa    -0.439698        -3.07334        0.776546E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51346357     iterations=     6 aa      2.37426       -0.474442E-01     1.01951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85677193     iterations=     8 aa     -1.41629        0.346811       -0.778803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85677193     iterations=    17 aa      1.41118         1.06566        0.606686    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44340875     iterations=     9 aa     -1.57582         1.75596        0.613223E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36021134     iterations=    25 aa      1.80579         1.04200       -0.298003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73406292     iterations=    13 aa    -0.606698E-01     1.82381         1.03984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73601617     iterations=    14 aa      2.99986       -0.993340E-01    0.409915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85111191     iterations=    10 aa     0.271025       -0.583634         1.31807    
guidesymopt> BEST orientation guidesym value     -20.51346357     for aa     -1.525144793        -2.033570569        -1.279649908     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9383587     RMS=    0.7726270956E-02
guidesymcheck> mean and sd:         0.4313573255        0.3193619862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4223632356        1.4223632356       -2.5503804343
guidesymcheck> mean and sd:         0.4733486286        0.3899837311 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59294 E=    -119.999801684436     steps=   78 RMS= 0.72954E-02 Markov E=    -120.938358692814     t=     3576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59295 E=    -120.128882838054     steps=   72 RMS= 0.66574E-02 Markov E=    -120.938358692814     t=     3576.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59296 E=    -120.615040856287     steps=  145 RMS= 0.59710E-02 Markov E=    -120.938358692814     t=     3577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59297 E=    -119.953126847815     steps=  190 RMS= 0.59776E-02 Markov E=    -120.938358692814     t=     3577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59298 E=    -120.159382651695     steps=   89 RMS= 0.73971E-02 Markov E=    -120.938358692814     t=     3577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59299 E=    -120.122548115505     steps=   78 RMS= 0.76662E-02 Markov E=    -120.938358692814     t=     3577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59300 E=    -120.939875955489     steps=   80 RMS= 0.76628E-02 Markov E=    -120.938358692814     t=     3577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59301 E=    -120.940460356941     steps=  101 RMS= 0.43781E-02 Markov E=    -120.939875955489     t=     3577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59302 E=    -120.992653139821     steps=  158 RMS= 0.71729E-02 Markov E=    -120.940460356941     t=     3577.3
guidesymopt> initial guidesym value for identity orientation=    -19.77981280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87314450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69980298     iterations=    12 aa      2.74575         1.04614       -0.592527    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11269369     iterations=     8 aa     0.884336        0.405702       -0.308351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62574977     iterations=    14 aa     -1.63764       -0.500911       -0.568690    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19351521     iterations=    13 aa     -1.26567        0.218570        -1.48800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95250818     iterations=    10 aa     0.623969        -1.59479        0.549837    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.27317075     iterations=    10 aa     -2.12881        -1.70201        -1.97558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93182825     iterations=     7 aa    -0.727623         1.29998         1.30220    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84466912     iterations=     9 aa      2.22047        0.239835        -1.63011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87314450     iterations=    12 aa     0.990665         2.94364        0.900537E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74393145     iterations=     9 aa     0.371726        0.203561       -0.289659    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.27317075     iterations=     8 aa     0.424634         1.49044        -1.90945    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.28729807     iterations=     7 aa     -2.19459        -1.75636        -1.45536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73130875     iterations=    14 aa     -2.22404        0.299512         1.97618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22176173     iterations=    10 aa    -0.965452         1.72151        0.707931E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27317075     iterations=    18 aa      1.45953        -1.16925        0.428479E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.28729807     iterations=    14 aa     -1.13040       -0.256992         1.98821    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11269369     iterations=     9 aa      1.00034       -0.727009        -2.21205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85973839     iterations=     8 aa     -1.27163       -0.915557         1.11049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11269369     iterations=    15 aa     -1.42904         2.45387        -1.49041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19351521     iterations=    11 aa      2.13084       -0.309490        -1.02178    
guidesymopt> BEST orientation guidesym value     -20.28729807     for aa     -2.194592747        -1.756363339        -1.455361374     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9926531     RMS=    0.7172923147E-02
guidesymcheck> mean and sd:         0.4214002199        0.2768501905 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4646319206        0.3758886840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.2541883598        2.8796320998       -3.2699409045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59303 E=    -120.961931599235     steps=   85 RMS= 0.75448E-02 Markov E=    -120.992653139821     t=     3577.4
guidesymopt> initial guidesym value for identity orientation=    -19.89210540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94233758    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17264674     iterations=    14 aa     0.308305        0.982583         1.19345    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49394716     iterations=    12 aa     0.582099         1.08367        -2.07997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47500973     iterations=    20 aa      2.06236        -1.16599        -1.37317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34935392     iterations=    13 aa     -1.03647        0.647383        0.241343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47500973     iterations=    12 aa    -0.927366       -0.627036       -0.133357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79240674     iterations=     7 aa    -0.102056        0.663967        -2.78067    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49951477     iterations=     9 aa    -0.114859         2.42176       -0.542127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07341447     iterations=     9 aa      1.61804       -0.992259         1.48526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07341447     iterations=    22 aa      1.04647        -1.39619        0.956481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47500973     iterations=    14 aa    -0.665135       -0.915108        0.487525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95574486     iterations=    22 aa     -1.52629        0.270939       -0.175677    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49951477     iterations=    13 aa    -0.976417E-01   -0.852012        -1.37984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95364886     iterations=     9 aa     -1.36761        -1.27207       -0.774928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07341447     iterations=     8 aa     0.741129E-01     1.48773       -0.900193E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19583837     iterations=    13 aa     -1.03419        0.849572         3.13257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47500973     iterations=    12 aa     -1.23418        0.281386        -1.57580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64231457     iterations=    12 aa    -0.556619        0.369047         1.27895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47500973     iterations=    24 aa     -1.58924         2.11038         1.65310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94233758     iterations=     7 aa     -2.70689         1.66015        0.642382E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64372016     iterations=     9 aa      2.10417         2.40928        0.454421    
guidesymopt> BEST orientation guidesym value     -20.49951477     for aa    -0.9764168717E-01   -0.8520117240        -1.379840725     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9619316     RMS=    0.7544768927E-02
guidesymcheck> mean and sd:         0.4938853248        0.4267336997 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.7768077327        1.7768077327       -3.4430559370
      12        1.9830466927        1.9830466927       -2.9780258155
guidesymcheck> suggest replacing atom       12 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59304 E=     -120.2061881824 steps=   49 RMS= 0.77963E-02                               t=     3577.5
guidesymcheck> suggest replacing atom       48 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59305 E=     -120.1430364601 steps=   73 RMS= 0.74601E-02                               t=     3577.5
guidesymcheck> mean and sd:         0.4490945370        0.3572855733 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6116484742        3.5946951669       -2.6325333873
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59306 E=    -119.394537856251     steps=   97 RMS= 0.71291E-02 Markov E=    -120.961931599235     t=     3577.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59307 E=    -118.264425103032     steps=  121 RMS= 0.57254E-02 Markov E=    -120.961931599235     t=     3577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59308 E=    -121.118057358432     steps=   80 RMS= 0.76607E-02 Markov E=    -120.961931599235     t=     3577.7
guidesymopt> initial guidesym value for identity orientation=    -19.91041600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37042790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66776648     iterations=     9 aa     -2.26659       -0.869052        -1.03266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06695238     iterations=    11 aa     -1.08020       -0.854703        -1.25737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91587325     iterations=     7 aa      1.37538        0.948249         1.03206    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37042790     iterations=     9 aa    -0.556249        -2.25648        0.664165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71674297     iterations=    23 aa    -0.522503       -0.524497E-01    0.664505    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36940621     iterations=     8 aa     -1.19428        0.416645E-01    -1.34704    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42726629     iterations=    16 aa    -0.250095        -2.24475       -0.855160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21733986     iterations=     8 aa     -1.10940       -0.982547        -2.27704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86049424     iterations=    13 aa     0.632781         2.62970       -0.248348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93320910     iterations=    14 aa     0.800788         1.44036         1.89071    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.42726629     iterations=    16 aa    -0.783637        0.657140        0.426827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21733986     iterations=    10 aa     0.241360        -1.11040       -0.461691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85250652     iterations=    10 aa     -1.76631         1.06141         1.69400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27512377     iterations=    20 aa      1.20318        0.602380         1.90511    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75168881     iterations=     9 aa    -0.515008        0.342184         1.21204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38266612     iterations=     9 aa    -0.129840E-01     2.37077       -0.891474    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.42726629     iterations=     8 aa    -0.618207        -2.23833        -1.01716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67092711     iterations=     9 aa    -0.310125        0.145681       -0.669094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37042790     iterations=    12 aa     -2.16802       -0.676257       -0.429970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82303788     iterations=    11 aa    -0.955509        0.798354       -0.854923    
guidesymopt> BEST orientation guidesym value     -20.42726629     for aa    -0.2500947596        -2.244753932       -0.8551595624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1180574     RMS=    0.7660742353E-02
guidesymcheck> mean and sd:         0.4670105780        0.3740538520 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2522131217        2.2522131217       -3.0258624328
guidesymcheck> mean and sd:         0.4948876520        0.4305193642 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.7772395197        5.0294526414       -3.0258624328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59309 E=    -120.050618583648     steps=  119 RMS= 0.65340E-02 Markov E=    -121.118057358432     t=     3577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59310 E=    -120.392435452036     steps=   89 RMS= 0.69786E-02 Markov E=    -121.118057358432     t=     3577.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59311 E=    -120.490071780302     steps=   81 RMS= 0.68396E-02 Markov E=    -121.118057358432     t=     3577.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59312 E=    -119.528018221083     steps=  119 RMS= 0.79540E-02 Markov E=    -121.118057358432     t=     3578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59313 E=    -120.346449932260     steps=   88 RMS= 0.76432E-02 Markov E=    -121.118057358432     t=     3578.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59314 E=    -120.491989341673     steps=  116 RMS= 0.79923E-02 Markov E=    -121.118057358432     t=     3578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59315 E=    -121.171736836205     steps=   77 RMS= 0.51534E-02 Markov E=    -121.118057358432     t=     3578.1
guidesymopt> initial guidesym value for identity orientation=    -19.86312903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39482176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90716222     iterations=    10 aa      2.31681         2.12441       -0.124539    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74044877     iterations=     9 aa      2.08382         1.74113        0.657756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26621577     iterations=    12 aa      1.21895         2.24477        -1.55100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74571902     iterations=    11 aa      2.05612        0.412430E-01    -1.53158    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35656374     iterations=    15 aa    -0.955604E-01     1.06038        -1.49146    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42329183     iterations=     9 aa    -0.940228E-02    -1.04430        -1.60122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33517475     iterations=    15 aa     0.255858        0.892333         1.08094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84915712     iterations=     5 aa     -1.33085       -0.412728        0.228277E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94314889     iterations=     8 aa     0.501686         2.40292        0.313210E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85022175     iterations=    11 aa      1.61592        0.211612        -1.93138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05889846     iterations=     8 aa     -2.53955        -1.06299       -0.150755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98331333     iterations=     9 aa      2.34361        0.522841E-01    -1.53385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39482176     iterations=    16 aa     -1.22834        0.554357        -2.03574    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54176997     iterations=    13 aa    -0.422787        0.956644       -0.419654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44721997     iterations=    20 aa     -1.21594        0.420079        0.739412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39482176     iterations=    10 aa     -1.09895       -0.270344       -0.883091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39482176     iterations=    10 aa     -1.22364        0.238924        -1.64436    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54176997     iterations=    17 aa     0.409288        -2.11285       -0.540785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53638221     iterations=     7 aa     0.855593       -0.247359         1.14152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91459647     iterations=    14 aa    -0.735245        0.730138E-01    -1.92291    
guidesymopt> BEST orientation guidesym value     -20.54176997     for aa     0.4092878656        -2.112854570       -0.5407850197     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1717368     RMS=    0.5153363190E-02
guidesymcheck> mean and sd:         0.4603308698        0.3583940814 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5034171864        0.4832571127 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.1498707500        4.4728231609       -3.4310126265
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59316 E=    -119.951651542608     steps=   82 RMS= 0.76049E-02 Markov E=    -121.171736836205     t=     3578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59317 E=    -120.826056529686     steps=   56 RMS= 0.70449E-02 Markov E=    -121.171736836205     t=     3578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59318 E=    -121.395835576591     steps=   60 RMS= 0.72692E-02 Markov E=    -121.171736836205     t=     3578.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.68571441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42132055    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59108561     iterations=    11 aa     -1.77466         1.48205        0.185886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93751619     iterations=     8 aa     0.741852        0.288726        -1.13754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79696323     iterations=    13 aa      1.48342        0.477618        -1.62277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99162380     iterations=     8 aa      1.86231         1.04683        -1.67840    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77536390     iterations=     9 aa     0.710955         3.04130        0.156236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76389523     iterations=     9 aa      1.71668        0.171959        0.110232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83175641     iterations=     8 aa      2.28323        0.976545       -0.691061    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59108561     iterations=    13 aa     0.979286        0.829574         2.88679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42132055     iterations=    10 aa      2.04944        0.670443         1.38094    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59108561     iterations=    20 aa     0.498682E-01   -0.891626        -1.19525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55057448     iterations=     6 aa    -0.876361        -2.19862        -1.12640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02357817     iterations=    13 aa    -0.725809        -2.20334        0.575502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31561875     iterations=    13 aa     -1.40610        -2.32959        -1.33733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22918122     iterations=    10 aa      1.11453       -0.253101        0.823994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99162380     iterations=    11 aa     -1.89689        0.692008         1.45301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59863380     iterations=     8 aa      1.69290         1.89886        0.540657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76389523     iterations=    13 aa     0.270624         2.23496         1.90982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74196519     iterations=     8 aa     0.579141E-01    -1.93584        -1.98749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02357817     iterations=    23 aa     0.363901        0.843883        0.855291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34140620     iterations=    11 aa     -1.22584        0.403026        -1.84452    
guidesymopt> BEST orientation guidesym value     -20.59108561     for aa     0.9792864240        0.8295738776         2.886794759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3958356     RMS=    0.7269212609E-02
guidesymcheck> mean and sd:         0.4505496266        0.3843568808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.5503342823        2.5503342823       -3.3663811042
guidesymcheck> mean and sd:         0.4152064478        0.2875094917 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.3088724234        2.4553457515       -3.5320518660
      51        1.4770049734        1.9998106869       -3.4835087568
guidesymcheck> suggest replacing atom       51 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59319 E=     -120.7864934882 steps=   75 RMS= 0.79123E-02                               t=     3578.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59320 E=     -120.5222730092 steps=   77 RMS= 0.68093E-02                               t=     3578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59321 E=    -120.698831978660     steps=   72 RMS= 0.52521E-02 Markov E=    -121.395835576591     t=     3578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59322 E=    -120.658645778554     steps=  167 RMS= 0.63524E-02 Markov E=    -121.395835576591     t=     3578.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59323 E=    -121.395457210724     steps=   90 RMS= 0.74322E-02 Markov E=    -121.395835576591     t=     3578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59324 E=    -120.943481672219     steps=   59 RMS= 0.74254E-02 Markov E=    -121.395457210724     t=     3578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59325 E=    -119.715818077675     steps=  115 RMS= 0.79870E-02 Markov E=    -121.395457210724     t=     3578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59326 E=    -119.993754858218     steps=   83 RMS= 0.62059E-02 Markov E=    -121.395457210724     t=     3578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59327 E=    -121.089151715080     steps=  111 RMS= 0.78354E-02 Markov E=    -121.395457210724     t=     3578.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59328 E=    -121.094861052052     steps=  133 RMS= 0.65458E-02 Markov E=    -121.395457210724     t=     3578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59329 E=    -121.396171257804     steps=   56 RMS= 0.54154E-02 Markov E=    -121.395457210724     t=     3578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59330 E=    -119.948287489615     steps=  114 RMS= 0.68885E-02 Markov E=    -121.396171257804     t=     3579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59331 E=    -120.636865801355     steps=  114 RMS= 0.79766E-02 Markov E=    -121.396171257804     t=     3579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59332 E=    -120.089254627317     steps=   84 RMS= 0.62084E-02 Markov E=    -121.396171257804     t=     3579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59333 E=    -120.775136405482     steps=   95 RMS= 0.63795E-02 Markov E=    -121.396171257804     t=     3579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59334 E=    -121.397396313067     steps=   70 RMS= 0.70807E-02 Markov E=    -121.396171257804     t=     3579.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59335 E=    -121.140882707998     steps=   62 RMS= 0.69912E-02 Markov E=    -121.397396313067     t=     3579.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59336 E=    -121.489197426952     steps=   82 RMS= 0.76700E-02 Markov E=    -121.397396313067     t=     3579.3
guidesymopt> initial guidesym value for identity orientation=    -20.09595006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46935624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91272577     iterations=     8 aa     0.148384        -1.57678         2.01493    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56174952     iterations=    13 aa     -2.52222       -0.586364E-01    0.872852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46935624     iterations=    11 aa    -0.595700        -2.21212       -0.984489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93980499     iterations=     7 aa    -0.941062        0.315730E-01   -0.517352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39652285     iterations=    11 aa     -1.08696        0.677145        0.346122    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57327895     iterations=     5 aa      2.50375        0.856279        0.462304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85613639     iterations=    11 aa     0.578939       -0.628823         2.05856    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16294547     iterations=     8 aa    -0.327029E-01    0.520358E-01    -1.52877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19892736     iterations=    13 aa     0.583179        0.715499        0.736019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19892736     iterations=    19 aa    -0.544398E-01    -2.49794         1.05220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97815509     iterations=    13 aa     -2.03002        0.645836         1.60601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24019839     iterations=    11 aa      1.22178       -0.357861         1.51446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38726827     iterations=    12 aa     -1.03957        0.180522        0.943359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83716250     iterations=    16 aa    -0.536470         2.43176        0.647976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38726827     iterations=    11 aa      1.95189         1.76493         1.44252    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24019839     iterations=    10 aa     -1.25427         1.58348        0.312777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34275289     iterations=    10 aa      2.11600        0.299432       -0.727196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90418426     iterations=    10 aa      1.70663       -0.476399       -0.303520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46935624     iterations=    11 aa     -1.08285        0.268145         1.31148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46935624     iterations=     9 aa      2.38214        0.296017         1.20180    
guidesymopt> BEST orientation guidesym value     -20.56174952     for aa     -2.522217941       -0.5863644372E-01    0.8728521474     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4891974     RMS=    0.7670036355E-02
guidesymcheck> mean and sd:         0.4390481570        0.3648923629 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.3183783028        2.3183783028       -3.2480542322
guidesymcheck> mean and sd:         0.4512211439        0.3647797712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.2559253116        4.5743036144       -3.2480542322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59337 E=    -120.912500909183     steps=   73 RMS= 0.73642E-02 Markov E=    -121.489197426952     t=     3579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59338 E=    -121.496066799513     steps=   69 RMS= 0.69763E-02 Markov E=    -121.489197426952     t=     3579.4
guidesymopt> initial guidesym value for identity orientation=    -19.91984564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16219949    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28276810     iterations=     6 aa      1.53183         1.37302        0.109964E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99841990     iterations=    14 aa     0.979219       -0.550224        0.313118    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49381301     iterations=    10 aa      1.36328         2.26689        -1.07278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79661410     iterations=     7 aa     0.180479         1.79146       -0.332090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91913424     iterations=    14 aa    -0.140809         1.86912        -2.35935    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49381301     iterations=    11 aa      1.69281         2.13066        -1.14931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28276810     iterations=    10 aa      1.90030        0.842000       -0.375831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24103709     iterations=    13 aa     0.347226        0.986030        -1.92550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88011336     iterations=    10 aa     0.834039        -1.15934         1.28444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84705655     iterations=     7 aa     -2.06152       -0.466929        -1.92577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16219949     iterations=    14 aa      1.15120        -2.41373         1.22530    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28276810     iterations=     8 aa     -1.21467        0.575642        -2.04937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16219949     iterations=     9 aa     0.163696        0.942378         1.33416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79661410     iterations=    14 aa      1.33733         1.44908        -1.21716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84705655     iterations=     8 aa     0.520612         1.43585       -0.582075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83336605     iterations=     9 aa     -1.01758        0.902560E-01    -2.61616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24103709     iterations=     6 aa    -0.530039        0.698250       -0.993782E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28276810     iterations=     7 aa     0.897681        -1.25025         2.54207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90936034     iterations=    10 aa      1.59962         1.54263        0.548031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14889368     iterations=    10 aa    -0.982725        0.312180        0.689241    
guidesymopt> BEST orientation guidesym value     -20.49381301     for aa      1.363284377         2.266890895        -1.072780752     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4960668     RMS=    0.6976343700E-02
guidesymcheck> mean and sd:         0.4525228929        0.4007606814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.6139294065        2.6139294065       -2.8474643864
guidesymcheck> mean and sd:         0.4525056219        0.3539398524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7914542061        4.4053836126       -2.8474643864
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59339 E=    -121.497383745870     steps=   55 RMS= 0.74035E-02 Markov E=    -121.496066799513     t=     3579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59340 E=    -121.419938006329     steps=   85 RMS= 0.72475E-02 Markov E=    -121.497383745870     t=     3579.5
guidesymopt> initial guidesym value for identity orientation=    -20.07071080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29768246    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29768246     iterations=    15 aa     0.923024        -2.46288         1.16283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89270079     iterations=    15 aa    -0.404314       -0.165354         3.01665    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29768246     iterations=    23 aa     0.896171        0.150321       -0.955590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89270079     iterations=    14 aa     0.102564        0.300102        -1.51810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88441055     iterations=    13 aa     0.783080         1.13140       -0.498531    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89270079     iterations=    17 aa    -0.401577       -0.148843         2.95135    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.29768246     iterations=    24 aa     0.969636       -0.226443        -1.68472    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43099324     iterations=     9 aa     0.931712         1.87308        0.452173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93186626     iterations=    22 aa    -0.403941         1.80352        0.487251    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65211504     iterations=     7 aa     -2.54093       -0.477532         1.01727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88675100     iterations=     8 aa     0.642324        -1.32059        -1.66075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29768246     iterations=     9 aa    -0.121990        -2.42644        0.844418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11993943     iterations=     9 aa     -2.15381        0.970955E-01   -0.865025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29768246     iterations=    13 aa      2.73126        -1.58804         1.37364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36264760     iterations=    10 aa     -1.14963        0.478408        0.666866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04583279     iterations=    11 aa     -1.35697        0.189621       -0.235343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29768246     iterations=    10 aa     -1.15449        -1.98890        0.384184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29768246     iterations=    17 aa     0.948908       -0.610501        -2.29919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04583279     iterations=    16 aa     -1.33787        0.330216       -0.408061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92205097     iterations=     5 aa      1.86251         1.54814       -0.330404    
guidesymopt> BEST orientation guidesym value     -20.65211504     for aa     -2.540927270       -0.4775315370         1.017273034     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4199380     RMS=    0.7247522127E-02
guidesymcheck> mean and sd:         0.4134257961        0.2884717639 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4481890773        0.4564077059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.2902974422        4.2820312165       -3.1974650812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59341 E=    -120.151027036852     steps=   84 RMS= 0.78623E-02 Markov E=    -121.419938006329     t=     3579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59342 E=    -120.628180323764     steps=   95 RMS= 0.67733E-02 Markov E=    -121.419938006329     t=     3579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59343 E=    -121.121317070906     steps=  122 RMS= 0.69678E-02 Markov E=    -121.419938006329     t=     3579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59344 E=    -120.895022709921     steps=   89 RMS= 0.77318E-02 Markov E=    -121.419938006329     t=     3579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59345 E=    -121.419391342427     steps=   58 RMS= 0.79351E-02 Markov E=    -121.419938006329     t=     3579.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59346 E=    -121.469125589241     steps=  119 RMS= 0.51925E-02 Markov E=    -121.419391342427     t=     3579.8
guidesymopt> initial guidesym value for identity orientation=    -19.77325076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32243478    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43068967     iterations=    15 aa      1.92637        -1.25316        0.250037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75537216     iterations=     6 aa    -0.172064         1.93904         2.12000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26588814     iterations=    19 aa    -0.844283       -0.767590        0.682777E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43068967     iterations=    19 aa      1.27539        -1.90346       -0.169619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26747633     iterations=     8 aa     0.219007        -2.49623        0.942192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62861903     iterations=     9 aa     -1.77204        0.744249         2.31492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25095420     iterations=     9 aa     0.140511       -0.903853        -1.03062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32243478     iterations=    20 aa    -0.513968        -2.36952        -1.23610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52181192     iterations=    11 aa      1.83757       -0.799755        -1.97999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82266300     iterations=     6 aa      2.40235        -1.28601         1.31758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89754314     iterations=    13 aa      2.83811       -0.929003       -0.783857E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70296639     iterations=     7 aa    -0.873199        0.391792        -2.91560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32243478     iterations=    19 aa    -0.790636        0.653943       -0.703607E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43068967     iterations=    19 aa      2.46873        0.437529        0.958269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82902002     iterations=    18 aa      2.05262       -0.436355       -0.161307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02095847     iterations=    15 aa     -2.84565       -0.279516       -0.279585    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.43068967     iterations=    12 aa    -0.996792       -0.228859         1.93655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26747633     iterations=    10 aa    -0.619572         1.03034         2.62876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25095420     iterations=    14 aa      1.49534         2.20208        -1.19487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26747633     iterations=    29 aa     0.947499       -0.226786        -1.70336    
guidesymopt> BEST orientation guidesym value     -20.43068967     for aa      1.275385245        -1.903455800       -0.1696194694     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4691256     RMS=    0.5192459540E-02
guidesymcheck> mean and sd:         0.4746277136        0.3432206036 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4919558610        0.3717040021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7858935985        1.9336323235       -3.5960370401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59347 E=    -120.608097553330     steps=  104 RMS= 0.65777E-02 Markov E=    -121.469125589241     t=     3579.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59348 E=    -121.374640406729     steps=  110 RMS= 0.73511E-02 Markov E=    -121.469125589241     t=     3580.0
guidesymopt> initial guidesym value for identity orientation=    -19.89109590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65280752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17167037     iterations=    23 aa      1.56554        -1.21855         2.87143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17167037     iterations=     8 aa     -1.12280         1.36692        -2.61813    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65280752     iterations=    15 aa      1.69637         2.58270         1.64555    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00401910     iterations=     9 aa      2.14948         1.54704        -1.41553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23509035     iterations=    10 aa     -1.02748        -2.66038        0.190477    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65280752     iterations=     8 aa    -0.981823        0.453452        0.936552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08020778     iterations=    14 aa     0.361919        0.762904        0.542994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92838178     iterations=    14 aa     -2.20991       -0.870306         1.51500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71659125     iterations=    14 aa      2.29405         1.82465       -0.613014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08020778     iterations=    10 aa     0.841157        0.243764        -1.04647    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00401910     iterations=     7 aa     0.386143         2.21495       -0.735269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17167037     iterations=    27 aa    -0.196726        -1.27014         1.25233    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65388055     iterations=    14 aa     -1.90304       -0.701383        0.561833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14783678     iterations=    10 aa     -1.00862       -0.221875       -0.453380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02914062     iterations=    11 aa     0.579890        0.779396        0.965014    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64175988     iterations=     8 aa     -1.63478        0.907471       -0.190330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89603204     iterations=    16 aa     0.138651E-03   -0.293354E-01     2.60430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23509035     iterations=     7 aa     -2.83652        0.845778       -0.406232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08020778     iterations=    13 aa     -2.30358         1.54419        -1.21513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37311753     iterations=    13 aa    -0.450740         2.28823       -0.520109    
guidesymopt> BEST orientation guidesym value     -20.65280752     for aa    -0.9818231979        0.4534515824        0.9365524625     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3746404     RMS=    0.7351147032E-02
guidesymcheck> mean and sd:         0.4385975560        0.3464166445 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5403225686        1.5403225686       -3.6710690445
guidesymcheck> mean and sd:         0.4402486361        0.3594177933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7924891029        2.9920464323       -3.3628264619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59349 E=    -119.945502304912     steps=   79 RMS= 0.52081E-02 Markov E=    -121.374640406729     t=     3580.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59350 E=    -121.099464857039     steps=   79 RMS= 0.72017E-02 Markov E=    -121.374640406729     t=     3580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59351 E=    -121.373862549292     steps=   57 RMS= 0.65837E-02 Markov E=    -121.374640406729     t=     3580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59352 E=    -119.311014686835     steps=  104 RMS= 0.76136E-02 Markov E=    -121.373862549292     t=     3580.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59353 E=    -121.277696778909     steps=  120 RMS= 0.57119E-02 Markov E=    -121.373862549292     t=     3580.3
guidesymopt> initial guidesym value for identity orientation=    -19.81613365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87760124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48461422     iterations=    14 aa    -0.970668        0.467415        0.824498    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32784757     iterations=    17 aa     0.951329       -0.182264         1.17298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79410215     iterations=    13 aa     0.931404         2.34214        0.249407    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93780925     iterations=    12 aa     -1.17789        0.893044         2.64020    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48461422     iterations=    22 aa    -0.130850         1.08495       -0.988254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.50674795     iterations=     9 aa      1.46441        0.772757       -0.587513E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32784757     iterations=    15 aa     0.139970       -0.952567        -1.11698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87760124     iterations=    11 aa    -0.459409E-01    0.215523E-01   -0.530420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93780925     iterations=    19 aa      1.17345        0.483163E-01    -1.70671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79410215     iterations=     6 aa     -1.25703         2.46073        0.836046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82055886     iterations=     7 aa    -0.508409E-01    0.251552        -1.64958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32784757     iterations=    10 aa    -0.713028         2.15931       -0.462632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89616191     iterations=     8 aa     -1.13361        0.416282        -2.63572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93802531     iterations=    23 aa    -0.702097       -0.775843        0.524278E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05291949     iterations=    11 aa      1.21164         1.66281        -1.20938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56799648     iterations=     8 aa     0.512634         1.85288         2.46599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31193300     iterations=     9 aa    -0.327128         1.00420        -1.00315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94283065     iterations=     7 aa    -0.996270        0.526945        -1.97139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60447516     iterations=     9 aa     0.893552        -2.15801        -1.47353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01644995     iterations=     9 aa     -2.27933       -0.687943       -0.537143    
guidesymopt> BEST orientation guidesym value     -20.48461422     for aa    -0.1308502912         1.084945454       -0.9882544331     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2776968     RMS=    0.5711912462E-02
guidesymcheck> mean and sd:         0.4691814789        0.3497478541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6591191837        1.6591191837       -3.8667216869
guidesymcheck> mean and sd:         0.4678273250        0.3542159159 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5586813127        2.2923579969       -3.3031684530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59354 E=    -118.603705582159     steps=   76 RMS= 0.73464E-02 Markov E=    -121.277696778909     t=     3580.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59355 E=    -120.794614293621     steps=   78 RMS= 0.77088E-02 Markov E=    -121.277696778909     t=     3580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59356 E=    -120.501993839000     steps=   92 RMS= 0.56389E-02 Markov E=    -121.277696778909     t=     3580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59357 E=    -120.244624045367     steps=  101 RMS= 0.77415E-02 Markov E=    -121.277696778909     t=     3580.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59358 E=    -121.262424347827     steps=   72 RMS= 0.72283E-02 Markov E=    -121.277696778909     t=     3580.5
guidesymopt> initial guidesym value for identity orientation=    -19.79098499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51877344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38132203     iterations=    14 aa     -2.37985        -1.04686         1.19364    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51877344     iterations=    16 aa     -1.23314       -0.175606         1.88748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38132203     iterations=    14 aa     0.965590       -0.132494         1.28527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18377762     iterations=    12 aa     -2.49900        -1.30174       -0.208655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24644369     iterations=    25 aa     -1.12790       -0.296609         1.75354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94083866     iterations=    10 aa    -0.236653       -0.182598         2.23804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03797564     iterations=     9 aa     0.207420         1.87121       -0.534706    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38132203     iterations=    18 aa     0.162771       -0.936233        -1.05599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18377762     iterations=     9 aa     -2.11652        -1.83038       -0.984347E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15133784     iterations=    18 aa    -0.807430       -0.456905       -0.157249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38132203     iterations=     9 aa     0.696137       -0.578820        0.253590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38132203     iterations=    15 aa     -2.41827       -0.175896        0.922411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10008320     iterations=     9 aa      1.25003       -0.219118        -2.09056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82319369     iterations=     9 aa     -1.42483       -0.902188        0.557407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38132203     iterations=    28 aa      1.06524        0.502151         2.32073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24644369     iterations=    19 aa      2.08569         1.51417         1.37774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82754964     iterations=    26 aa    -0.499353E-01    0.235225E-01    0.525441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62314237     iterations=    10 aa     -1.03861        0.168303        0.189800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87656800     iterations=    10 aa     -2.44917         1.82924        0.955724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24644369     iterations=    23 aa     -1.59074        -2.16703        -1.47082    
guidesymopt> BEST orientation guidesym value     -20.51877344     for aa      2.300403750        0.1600952739E-01     1.054061508     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2624243     RMS=    0.7228259610E-02
guidesymcheck> mean and sd:         0.4466387888        0.3370726787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6525888336        1.6525888336       -3.3957245739
guidesymcheck> mean and sd:         0.4620664544        0.3499068204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7420564117        2.4731538936       -3.9747486254
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59359 E=    -121.011066799117     steps=  111 RMS= 0.53307E-02 Markov E=    -121.262424347827     t=     3580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59360 E=    -121.614286349175     steps=   94 RMS= 0.68180E-02 Markov E=    -121.262424347827     t=     3580.7
guidesymopt> initial guidesym value for identity orientation=    -19.80706926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35355278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24061484     iterations=     6 aa     0.163780        0.877020         1.11174    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11119927     iterations=     9 aa     0.928220         1.73010        -1.04354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80988189     iterations=    10 aa    -0.923803       -0.281836        -1.43880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12051662     iterations=    10 aa     0.320956         1.44153        -1.63010    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51340211     iterations=    12 aa     -1.79149       -0.594468        -1.27049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59094723     iterations=    12 aa    -0.404785         1.62429       -0.981585    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.35355278     iterations=    11 aa    -0.598676        0.834847       -0.430490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24061484     iterations=    16 aa     -1.86229         2.29004        -1.31595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80988189     iterations=     8 aa      2.56300       -0.236298        -1.10794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.51340211     iterations=    11 aa    -0.605962         1.44143         1.24452    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64129190     iterations=     9 aa     -1.22862         1.21011       -0.814952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58857045     iterations=     5 aa    -0.934519       -0.819506         1.18724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61745462     iterations=     7 aa      1.01528       -0.620602       -0.803041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99774803     iterations=    14 aa      1.33930        -2.58208        -1.47770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95238789     iterations=    11 aa      1.86401        0.962808       -0.381184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82501818     iterations=    11 aa    -0.408707E-02   -0.284793E-01     1.56188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99774803     iterations=    12 aa    -0.217646        -1.01198         1.37297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56252758     iterations=     9 aa     0.217662       -0.481480         2.62498    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.35355278     iterations=     7 aa     0.381945        -2.19966       -0.789991    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89394118     iterations=     9 aa     0.523646         2.23690         1.02812    
guidesymopt> BEST orientation guidesym value     -20.35355278     for aa    -0.5986763790        0.8348472169       -0.4304896684     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6142863     RMS=    0.6818029213E-02
guidesymcheck> mean and sd:         0.4772767722        0.3705283154 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4594236835        0.3490877583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6421841605        1.9537400299       -3.7088197113
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59361 E=    -119.119042171095     steps=  102 RMS= 0.72463E-02 Markov E=    -121.614286349175     t=     3580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59362 E=    -120.634385443261     steps=   83 RMS= 0.77431E-02 Markov E=    -121.614286349175     t=     3580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59363 E=    -121.032941936803     steps=   78 RMS= 0.65427E-02 Markov E=    -121.614286349175     t=     3580.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59364 E=    -121.584335352987     steps=   72 RMS= 0.74424E-02 Markov E=    -121.614286349175     t=     3580.9
guidesymopt> initial guidesym value for identity orientation=    -19.77891086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79464082    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.79464082     iterations=    14 aa    -0.162702E-01   -0.186603E-01   -0.733901E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25714351     iterations=    10 aa     -2.36622        -1.18283         1.24368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79464082     iterations=     9 aa    -0.240621E-01   -0.951567E-02    -1.02760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15900213     iterations=    10 aa      2.31255       -0.434136       -0.873587    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25714351     iterations=    16 aa      2.83574         1.22985        -1.43067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77548621     iterations=    13 aa      1.42657       -0.606418       -0.940404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75192342     iterations=     7 aa     0.521118         2.06011         1.75017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79846189     iterations=    13 aa     -2.94758       -0.290151        -1.69933    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34513648     iterations=    29 aa    -0.771694        0.698070        0.265849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98835857     iterations=     8 aa     0.106198        0.381607        0.833094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15900213     iterations=    12 aa     0.795381        -1.15580         2.75384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70707491     iterations=     9 aa      2.00372         1.48024       -0.219681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12831157     iterations=     9 aa     -1.07340        0.891177         2.95473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25714351     iterations=    13 aa     -2.40681       -0.172620E-01    0.887211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25714351     iterations=    27 aa     -2.23881        0.596902        0.629998    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46572876     iterations=     9 aa      1.06436       -0.902020         1.02251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56486517     iterations=    11 aa     0.150382         2.87807        0.454794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74612662     iterations=     8 aa    -0.201867        0.149912       -0.276108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98835857     iterations=    12 aa     -2.85042        0.659637       -0.508917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15900213     iterations=    15 aa    -0.945402        0.877305        -2.48626    
guidesymopt> BEST orientation guidesym value     -20.46572876     for aa      1.064355754       -0.9020201757         1.022507292     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5843354     RMS=    0.7442444753E-02
guidesymcheck> mean and sd:         0.4865572218        0.5395782415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.4415609803        3.4415609803       -3.4707464680
guidesymcheck> mean and sd:         0.4987878833        0.4988448593 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.1597729242        3.5991342551       -2.8735959934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59365 E=    -120.098551229549     steps=   81 RMS= 0.46966E-02 Markov E=    -121.584335352987     t=     3581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59366 E=    -120.882687329132     steps=  102 RMS= 0.76715E-02 Markov E=    -121.584335352987     t=     3581.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59367 E=    -121.656366772997     steps=   60 RMS= 0.53883E-02 Markov E=    -121.584335352987     t=     3581.1
guidesymopt> initial guidesym value for identity orientation=    -19.84828441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36428178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.51032580     iterations=     8 aa     -1.51611         1.82401       -0.955832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16494133     iterations=     8 aa     0.957648         2.02397        0.754243E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05989744     iterations=    14 aa    -0.533077        -1.05082        -2.08470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.53840595     iterations=    12 aa      1.56013         1.14380        -1.07415    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44528129     iterations=     9 aa      2.11523        0.960711        -1.82744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05989744     iterations=    14 aa      1.10715        0.977984         2.86324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00106244     iterations=    11 aa     -1.18222       -0.657477E-01    -1.51407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16494133     iterations=    11 aa     -1.14508         2.18286         1.00298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36428178     iterations=    14 aa      2.03196         1.65278         1.36882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.51032580     iterations=    11 aa     0.357356         1.18566         2.28086    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.44528129     iterations=    12 aa     -1.65535        0.994813         1.05047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95194754     iterations=    13 aa      2.24693       -0.945512        -1.09658    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24564107     iterations=     9 aa     -1.23538       -0.218720         1.87788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85712324     iterations=    14 aa    -0.162585E-01   -0.872231E-03   -0.578534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16494133     iterations=    14 aa      2.12676        0.951344       -0.674051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24564107     iterations=    10 aa      2.14290       -0.464016        0.786150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70696956     iterations=    14 aa     0.236993        -2.25352        -2.38351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59837144     iterations=    12 aa      1.45576        0.385833        -1.83896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24564107     iterations=     7 aa      1.72605        -1.20627        0.324634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16494133     iterations=     9 aa    -0.268940       -0.869302        0.393429    
guidesymopt> BEST orientation guidesym value     -20.44528129     for aa      2.115230052        0.9607110629        -1.827438534     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6563668     RMS=    0.5388339757E-02
guidesymcheck> mean and sd:         0.4817220421        0.4982892138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.5671775059        2.5671775059       -3.0115923440
guidesymcheck> mean and sd:         0.5196219061        0.5746779331 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        2.4134088826        4.0002339421       -3.6842842203
      12        2.5127572669        3.9306039847       -3.4326251942
guidesymcheck> suggest replacing atom       12 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59368 E=     -121.4439948436 steps=   79 RMS= 0.68817E-02                               t=     3581.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59369 E=     -119.9476816961 steps=   44 RMS= 0.69114E-02                               t=     3581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59370 E=    -120.733330779868     steps=  117 RMS= 0.68349E-02 Markov E=    -121.656366772997     t=     3581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59371 E=    -121.388636870940     steps=   54 RMS= 0.78048E-02 Markov E=    -121.656366772997     t=     3581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59372 E=    -121.749638779808     steps=   59 RMS= 0.57796E-02 Markov E=    -121.656366772997     t=     3581.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.86609935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12160968    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26486531     iterations=    16 aa     0.682292         2.31321       -0.915634    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82784482     iterations=    11 aa      1.32001         1.55825        -1.35450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67395371     iterations=     7 aa     -1.26012       -0.801964        -1.41728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13841095     iterations=    17 aa      1.65083         1.29008       -0.149775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13790751     iterations=    23 aa      1.08150         1.79164        0.238767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26486531     iterations=    13 aa     0.767164       -0.525468        0.685279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69058035     iterations=    15 aa     -1.54626        0.649272        -1.47784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45708758     iterations=    22 aa     -1.12103       -0.275167         1.67270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88885589     iterations=     7 aa    -0.237188E-01   -0.286951E-01     1.43801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69580691     iterations=    10 aa    -0.313632         1.34230        -1.83429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45708758     iterations=    16 aa    -0.792226        0.622964        0.338442E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77206010     iterations=    12 aa     0.660914         1.43829       -0.792151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26486531     iterations=    13 aa    -0.440076       -0.983774        -1.87906    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67395371     iterations=     8 aa    -0.729189        -1.16551       -0.687087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.52139634     iterations=     8 aa     0.225489         1.53890         2.57743    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67395371     iterations=     8 aa     -1.77332         1.16579         1.53090    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13841095     iterations=    13 aa     0.482696        -1.20995         2.06495    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45708758     iterations=    15 aa      2.09747       -0.571599        0.487462    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82784482     iterations=     6 aa      1.16059         1.63021        -1.24994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45708758     iterations=    14 aa      1.33752        -1.67574       -0.249085    
guidesymopt> BEST orientation guidesym value     -20.82784482     for aa      1.320010866         1.558246513        -1.354498926     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7496388     RMS=    0.5779567192E-02
guidesymcheck> mean and sd:         0.4446138725        0.4782079206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.1246201820        2.1246201820       -3.1494502451
guidesymcheck> mean and sd:         0.4365327562        0.5325310721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.3245204350        4.5615338981       -3.2937931423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59373 E=    -120.429140665394     steps=  172 RMS= 0.66619E-02 Markov E=    -121.749638779808     t=     3581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59374 E=    -120.547880421053     steps=   84 RMS= 0.56882E-02 Markov E=    -121.749638779808     t=     3581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59375 E=    -121.330170222967     steps=   75 RMS= 0.60937E-02 Markov E=    -121.749638779808     t=     3581.5
guidesymopt> initial guidesym value for identity orientation=    -19.51763156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14254423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72932109     iterations=    11 aa      1.89122        -2.31087       -0.303195    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14254423     iterations=    12 aa     0.745916        0.460468       -0.382705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84016714     iterations=    10 aa     -1.17071         1.11230         1.18983    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.18537359     iterations=    20 aa      2.30437        0.784444         1.16097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06092900     iterations=    14 aa    -0.304083         2.25511         1.08663    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14254423     iterations=    26 aa     0.481131        0.734872        0.436984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.61320593     iterations=     6 aa    -0.472609        -1.71904        -1.18329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06092900     iterations=    13 aa     0.979561        -1.18532         2.57559    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.18537359     iterations=    19 aa     -1.11001       -0.139391         1.60589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06092900     iterations=    10 aa     -2.14280         1.79082         1.65304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14254423     iterations=     7 aa     0.987037       -0.597733        -2.39155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79028748     iterations=    11 aa    -0.897298        -1.57994         1.23866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.46521479     iterations=     7 aa      2.42385       -0.680669        0.591645E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84016714     iterations=     9 aa      2.05963        0.251390        -2.24117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06092900     iterations=    17 aa     0.119263        -1.21114         1.59677    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54647511     iterations=    10 aa     -1.97884        0.537890         1.38139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61395929     iterations=    10 aa     -1.05044        -1.41826         1.38050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.58702253     iterations=    10 aa     0.440873        -2.03138       -0.151741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18537359     iterations=     9 aa      1.43901        -1.60386       -0.932551E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18537359     iterations=    12 aa      2.13666       -0.566539        0.570809    
guidesymopt> BEST orientation guidesym value     -20.54647511     for aa     -1.978838441        0.5378904254         1.381388960     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3301702     RMS=    0.6093733470E-02
guidesymcheck> mean and sd:         0.5716902090        0.7176576091 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        3.4015315572        3.4015315572       -3.1415778940
      12        3.4126906996        3.4126906996       -2.5980074471
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59376 E=     -120.3300886942 steps=   67 RMS= 0.74547E-02                               t=     3581.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59377 E=     -120.0889176687 steps=  135 RMS= 0.56435E-02                               t=     3581.7
guidesymcheck> mean and sd:         0.4970535098        0.6202092985 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.9842331301        7.3969238297       -2.8859750811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59378 E=    -119.681912867560     steps=   80 RMS= 0.45992E-02 Markov E=    -121.330170222967     t=     3581.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59379 E=    -119.752342972353     steps=  109 RMS= 0.70807E-02 Markov E=    -121.330170222967     t=     3581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59380 E=    -119.747895881835     steps=   96 RMS= 0.67661E-02 Markov E=    -121.330170222967     t=     3581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59381 E=    -119.787037501514     steps=  153 RMS= 0.77642E-02 Markov E=    -121.330170222967     t=     3582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59382 E=    -120.819362686302     steps=   67 RMS= 0.68239E-02 Markov E=    -121.330170222967     t=     3582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59383 E=    -120.170067203549     steps=  104 RMS= 0.61134E-02 Markov E=    -121.330170222967     t=     3582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59384 E=    -120.575483948378     steps=   85 RMS= 0.67912E-02 Markov E=    -121.330170222967     t=     3582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59385 E=    -120.478520959682     steps=  180 RMS= 0.60137E-02 Markov E=    -121.330170222967     t=     3582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59386 E=    -121.249370214856     steps=   98 RMS= 0.54554E-02 Markov E=    -121.330170222967     t=     3582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59387 E=    -119.308732050922     steps=   86 RMS= 0.61362E-02 Markov E=    -121.330170222967     t=     3582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59388 E=    -119.525417298975     steps=  117 RMS= 0.68565E-02 Markov E=    -121.330170222967     t=     3582.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59389 E=    -119.643653732621     steps=  142 RMS= 0.63616E-02 Markov E=    -121.330170222967     t=     3582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59390 E=    -120.781604809763     steps=   74 RMS= 0.76368E-02 Markov E=    -121.330170222967     t=     3582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59391 E=    -120.282779672071     steps=  117 RMS= 0.68797E-02 Markov E=    -121.330170222967     t=     3582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59392 E=    -120.673832641671     steps=   82 RMS= 0.62752E-02 Markov E=    -121.330170222967     t=     3582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59393 E=    -120.674979549735     steps=  111 RMS= 0.71868E-02 Markov E=    -121.330170222967     t=     3582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59394 E=    -121.330431755348     steps=   62 RMS= 0.44674E-02 Markov E=    -121.330170222967     t=     3582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59395 E=    -120.799632551963     steps=  108 RMS= 0.78265E-02 Markov E=    -121.330431755348     t=     3582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59396 E=    -120.227842565302     steps=   68 RMS= 0.79856E-02 Markov E=    -121.330431755348     t=     3582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59397 E=    -120.525888447893     steps=   62 RMS= 0.61476E-02 Markov E=    -121.330431755348     t=     3582.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59398 E=    -120.693896988262     steps=  129 RMS= 0.79553E-02 Markov E=    -121.330431755348     t=     3582.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59399 E=    -121.711694014681     steps=  120 RMS= 0.65441E-02 Markov E=    -121.330431755348     t=     3583.0
guidesymopt> initial guidesym value for identity orientation=    -19.71273606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20612968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78783088     iterations=     7 aa     0.548634        -2.00373       -0.147172    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65271793     iterations=    15 aa     0.543115         1.66183         1.66857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78783088     iterations=     6 aa      1.48231        0.601760        -2.70734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64717718     iterations=     9 aa      1.26818        -1.80590        0.865370    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.20612968     iterations=    10 aa     -1.76826        -1.39325       -0.963208E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78108315     iterations=     9 aa    -0.429260         1.99035         1.74335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03575529     iterations=    10 aa     -1.49795         2.03943         1.48805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71857236     iterations=    10 aa      1.61054        0.826469        -1.79682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84957047     iterations=     7 aa    -0.726711E-01    0.260340        -1.63426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81353504     iterations=     9 aa     0.262598        -1.06542        -1.18662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75224849     iterations=    10 aa    -0.568799         2.00243        -1.80694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.48796575     iterations=    15 aa     -1.44875        -1.11284       -0.838738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83514536     iterations=     7 aa    -0.434547E-01   -0.913129        0.880308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85764843     iterations=     7 aa     0.532982       -0.119180        -2.44643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02081687     iterations=    12 aa    -0.807711         2.29845         1.27465    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.20612968     iterations=    23 aa     0.117437        0.955793         1.28425    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.20612968     iterations=    21 aa      1.01680       -0.234763        -1.81685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48796575     iterations=     9 aa      1.82784       -0.262456        -2.16830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56625634     iterations=     8 aa    -0.398424       -0.440804       -0.508964E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64717718     iterations=     8 aa     -1.14229        0.657834         2.06821    
guidesymopt> BEST orientation guidesym value     -20.20612968     for aa      1.016801563       -0.2347632210        -1.816854498     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7116940     RMS=    0.6544148742E-02
guidesymcheck> mean and sd:         0.4817802431        0.2934924523 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4734991826        0.3367348105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.1737163494        3.0595822056       -3.6482264815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59400 E=    -119.258586144111     steps=   75 RMS= 0.61400E-02 Markov E=    -121.711694014681     t=     3583.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59401 E=    -120.727933072202     steps=   95 RMS= 0.68620E-02 Markov E=    -121.711694014681     t=     3583.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59402 E=    -121.266381934177     steps=   77 RMS= 0.74499E-02 Markov E=    -121.711694014681     t=     3583.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59403 E=    -120.599204373602     steps=  177 RMS= 0.57182E-02 Markov E=    -121.711694014681     t=     3583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59404 E=    -121.713535787786     steps=   63 RMS= 0.72141E-02 Markov E=    -121.711694014681     t=     3583.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59405 E=    -121.654898706005     steps=   85 RMS= 0.78059E-02 Markov E=    -121.713535787786     t=     3583.3
guidesymopt> initial guidesym value for identity orientation=    -19.82169701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28613278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67086381     iterations=    15 aa     0.185166       -0.669050         1.84586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87639615     iterations=    13 aa    -0.769704       -0.774396        0.714216    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01194398     iterations=    16 aa     0.977453       -0.721445         2.51798    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28613278     iterations=    17 aa    -0.621895         1.13714         2.38145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78163666     iterations=     7 aa      1.87367        -1.38987         1.17637    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.29468467     iterations=     9 aa      1.01258        -1.89028       -0.360209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92305863     iterations=    11 aa     -1.47279         2.69031        0.110315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74500253     iterations=     6 aa      1.68253        0.392298         1.44633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72413069     iterations=    12 aa     0.621489         1.26494       -0.132739    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43403270     iterations=    13 aa     -2.38996        -1.30968         1.33751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86054437     iterations=    12 aa     0.683110E-01     1.11124       -0.833050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29468467     iterations=    19 aa      2.15651         1.39753         1.39959    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43403270     iterations=    19 aa     0.929618E-02   -0.974203        -1.13126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23141674     iterations=    14 aa      1.01723         1.27525        -2.47351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72413069     iterations=    11 aa     -1.59650       -0.912803       -0.975675    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78576889     iterations=    14 aa    -0.740001         1.64878        0.192122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88635779     iterations=    14 aa      1.49962        0.930258E-01   -0.244580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29468467     iterations=    20 aa     -1.14727       -0.750982         2.39768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28613278     iterations=     9 aa     -2.31060        0.953852E-01   -0.863773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28613278     iterations=     8 aa     0.698326        0.675977        0.457029E-01
guidesymopt> BEST orientation guidesym value     -20.78576889     for aa    -0.7400008201         1.648781196        0.1921223783     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6548987     RMS=    0.7805853756E-02
guidesymcheck> mean and sd:         0.5278990456        0.7106041333 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        3.0817749179        3.0817749179       -3.3848064659
      12        3.6671706808        3.6671706808       -2.8769051169
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59406 E=     -120.7717883748 steps=   48 RMS= 0.64421E-02                               t=     3583.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59407 E=     -121.1668395751 steps=   74 RMS= 0.62983E-02                               t=     3583.5
guidesymcheck> mean and sd:         0.4799506388        0.6397298453 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        2.5423147841        5.6240897021       -2.6395047955
      12        3.8127922437        7.4799629245       -3.4417745624
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59408 E=     -120.1233468581 steps=   84 RMS= 0.68930E-02                               t=     3583.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59409 E=     -121.1676847903 steps=   72 RMS= 0.70049E-02                               t=     3583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59410 E=    -121.227116494681     steps=   59 RMS= 0.63533E-02 Markov E=    -121.654898706005     t=     3583.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59411 E=    -120.881612066645     steps=  147 RMS= 0.77341E-02 Markov E=    -121.654898706005     t=     3583.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59412 E=    -120.036002991014     steps=  130 RMS= 0.74473E-02 Markov E=    -121.654898706005     t=     3583.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59413 E=    -120.082685871882     steps=  102 RMS= 0.70731E-02 Markov E=    -121.654898706005     t=     3583.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59414 E=    -121.285322153701     steps=   79 RMS= 0.67798E-02 Markov E=    -121.654898706005     t=     3583.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59415 E=    -121.669069263322     steps=   99 RMS= 0.68259E-02 Markov E=    -121.654898706005     t=     3583.9
guidesymopt> initial guidesym value for identity orientation=    -19.87406643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23288725    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38282430     iterations=    16 aa     -2.16581        0.794234        0.638071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38282430     iterations=    20 aa      1.71520         2.01105        -1.26340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27548153     iterations=    21 aa     -2.30150       -0.289807       -0.674837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89448722     iterations=    14 aa    -0.247284       -0.108538         1.61961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74705477     iterations=    10 aa     0.157603        -1.41140         1.30505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98855882     iterations=     7 aa      1.52319         1.68312       -0.242860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33859370     iterations=     8 aa     -1.13862       -0.457030         2.01020    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38282430     iterations=    15 aa     0.831922       -0.448654        0.841074    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38282430     iterations=     9 aa    -0.967895         2.01277       -0.190895    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38282430     iterations=     9 aa     0.730626E-01   -0.956508        -1.01262    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76408176     iterations=     9 aa      1.47300        0.434942        0.798968    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38282430     iterations=    10 aa      1.00666       -0.139580         1.49554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20335389     iterations=    16 aa     -1.17532        0.328193        -1.84563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84429736     iterations=    18 aa      1.70404       -0.784892        -1.44242    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38282430     iterations=    20 aa      2.79466         1.14235        -1.44565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86105347     iterations=    11 aa      1.97887        0.637250       -0.973889E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20335389     iterations=    11 aa    -0.921374       -0.488674       -0.490655    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.38282430     iterations=    11 aa     0.596070       -0.695578        0.159414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74647140     iterations=    12 aa     -2.56200         1.05076       -0.401341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79438000     iterations=    10 aa    -0.429894       -0.815018        -1.14183    
guidesymopt> BEST orientation guidesym value     -20.38282430     for aa      1.006664353       -0.1395796537         1.495537768     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.6690693     RMS=    0.6825936310E-02
guidesymcheck> mean and sd:         0.4597791560        0.3511319916 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6949716964        1.6949716964       -2.8527222659
guidesymcheck> mean and sd:         0.4443287702        0.3414717525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.6128436390        1.8884604829       -3.5169497086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59416 E=    -121.557020523248     steps=   87 RMS= 0.73645E-02 Markov E=    -121.669069263322     t=     3584.0
guidesymopt> initial guidesym value for identity orientation=    -19.87823201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22891772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.48722512     iterations=     8 aa    -0.526913       -0.241782         1.38574    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34263257     iterations=    16 aa      1.14996        0.752203         2.80186    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34718742     iterations=    20 aa     -1.89249        -2.03614        -1.51733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71412544     iterations=     6 aa      2.66624       -0.324917         1.58482    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74089982     iterations=    11 aa    -0.537140         1.72429        0.199194E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34263257     iterations=     7 aa    -0.517332       -0.972872        -1.98127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71412544     iterations=    13 aa    -0.225632         1.05832        0.557168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34263257     iterations=    21 aa     -2.04511         1.02820        0.551943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82107345     iterations=    10 aa     0.884762         1.32616        -1.04405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22891772     iterations=    25 aa      1.12484       -0.862929        -2.36531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34263257     iterations=    15 aa     -2.45922       -0.480164E-01     1.01462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75528421     iterations=    12 aa     -1.51109       -0.247909       -0.611141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75528421     iterations=     8 aa      1.69970        0.491588E-01   -0.780414    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74089982     iterations=     8 aa     -2.11679        0.280240         1.53797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93516216     iterations=    13 aa      1.83807        -2.36466        0.568929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34263257     iterations=    14 aa     0.323059       -0.861017       -0.431098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34718742     iterations=    24 aa      2.14390       -0.488792        0.573748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14062701     iterations=    14 aa     0.546548        -1.20701         2.18629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71412544     iterations=    10 aa     -2.27150       -0.763290        -1.28969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34263257     iterations=    13 aa     0.915634E-02     2.30940       -0.634681    
guidesymopt> BEST orientation guidesym value     -20.74089982     for aa    -0.5371401831         1.724286778        0.1991939905E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5570205     RMS=    0.7364531289E-02
guidesymcheck> mean and sd:         0.5181809466        0.6761963721 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        2.9762589351        2.9762589351       -3.3298331208
      12        3.4003863767        3.4003863767       -2.8010794754
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59417 E=     -120.7699493069 steps=   50 RMS= 0.71838E-02                               t=     3584.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59418 E=     -120.8747351902 steps=   83 RMS= 0.58476E-02                               t=     3584.1
guidesymcheck> mean and sd:         0.4755914362        0.6361309459 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        2.5191947271        5.4954536622       -2.7359602666
      12        3.8423255303        7.2427119071       -3.7485271721
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59419 E=     -120.7036943184 steps=   63 RMS= 0.76354E-02                               t=     3584.1
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59420 E=     -120.5719772283 steps=   68 RMS= 0.65060E-02                               t=     3584.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59421 E=    -120.159694023962     steps=  130 RMS= 0.62640E-02 Markov E=    -121.557020523248     t=     3584.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59422 E=    -119.971114112190     steps=   76 RMS= 0.79111E-02 Markov E=    -121.557020523248     t=     3584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59423 E=    -121.135175984271     steps=   62 RMS= 0.63242E-02 Markov E=    -121.557020523248     t=     3584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59424 E=    -120.788253383612     steps=   86 RMS= 0.64455E-02 Markov E=    -121.557020523248     t=     3584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59425 E=    -120.387631188085     steps=   52 RMS= 0.66001E-02 Markov E=    -121.557020523248     t=     3584.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59426 E=    -121.052292812691     steps=  117 RMS= 0.67823E-02 Markov E=    -121.557020523248     t=     3584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59427 E=    -119.943560633814     steps=   98 RMS= 0.65379E-02 Markov E=    -121.557020523248     t=     3584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59428 E=    -120.931163360772     steps=  129 RMS= 0.70400E-02 Markov E=    -121.557020523248     t=     3584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59429 E=    -121.100850672994     steps=   62 RMS= 0.76744E-02 Markov E=    -121.557020523248     t=     3584.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59430 E=    -120.531623454232     steps=   88 RMS= 0.51195E-02 Markov E=    -121.557020523248     t=     3584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59431 E=    -121.516721239667     steps=   85 RMS= 0.76905E-02 Markov E=    -121.557020523248     t=     3584.7
guidesymopt> initial guidesym value for identity orientation=    -20.03402952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05566710    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50767921     iterations=    11 aa     -1.22994         1.87111       -0.662948E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60861776     iterations=    15 aa      2.23569         1.10584         1.27293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50767921     iterations=    10 aa    -0.632624E-01   -0.976258        -1.31050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21447092     iterations=    10 aa     0.387425E-01     1.02109         1.39921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09813249     iterations=    17 aa     -2.10344        -1.16850         1.61232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50767921     iterations=     7 aa    -0.103470       -0.982197        -1.38419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05566710     iterations=    11 aa    -0.321114E-01   -0.274926E-01    -1.08441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50767921     iterations=    12 aa    -0.139029         2.31031       -0.617593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88406816     iterations=     8 aa      1.30753        -1.08517       -0.115958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84098415     iterations=    17 aa     0.659552         1.10669        -1.62610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90218980     iterations=    13 aa      1.41074       -0.688704        -1.10841    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91293385     iterations=    13 aa     -1.74686       -0.708499        -2.33195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91692795     iterations=     7 aa      1.66065        -2.41525       -0.206696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05566710     iterations=     9 aa    -0.313534E-03   -0.408936E-01    0.625486    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91293385     iterations=     8 aa     0.907442E-02    -1.37176       -0.482168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88406816     iterations=    10 aa     -1.55726       -0.413536         1.40436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21447092     iterations=     8 aa     -2.24268       -0.440128       -0.629319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50767921     iterations=     6 aa    -0.537987         2.21016       -0.433558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21447092     iterations=    17 aa     0.175467        0.974870         1.14362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21447092     iterations=    17 aa     0.909721        0.311112       -0.820261    
guidesymopt> BEST orientation guidesym value     -20.91293385     for aa     0.9074416956E-02    -1.371757968       -0.4821675161     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5167212     RMS=    0.7690453328E-02
guidesymcheck> mean and sd:         0.4698279216        0.6397732106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.7191602949        3.7191602949       -3.0122372652
guidesymcheck> mean and sd:         0.5149218019        0.7194319333 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        3.2058182012        5.5297992291       -3.3429486939
      12        3.5924566980        7.3116169929       -3.0122372652
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59432 E=     -120.0584925626 steps=   51 RMS= 0.60522E-02                               t=     3584.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59433 E=     -120.6331326422 steps=   98 RMS= 0.59500E-02                               t=     3584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59434 E=    -120.888246654287     steps=   91 RMS= 0.58276E-02 Markov E=    -121.516721239667     t=     3584.9
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59435 E=    -120.873914177378     steps=  154 RMS= 0.75822E-02 Markov E=    -121.516721239667     t=     3585.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59436 E=    -121.517761445995     steps=   67 RMS= 0.66261E-02 Markov E=    -121.516721239667     t=     3585.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59437 E=    -120.434948856818     steps=  118 RMS= 0.66069E-02 Markov E=    -121.517761445995     t=     3585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59438 E=    -121.262645449669     steps=   96 RMS= 0.48197E-02 Markov E=    -121.517761445995     t=     3585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59439 E=    -120.312563163212     steps=   77 RMS= 0.72860E-02 Markov E=    -121.517761445995     t=     3585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59440 E=    -120.914351973825     steps=  136 RMS= 0.77756E-02 Markov E=    -121.517761445995     t=     3585.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59441 E=    -120.478237711573     steps=   92 RMS= 0.57781E-02 Markov E=    -121.517761445995     t=     3585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59442 E=    -119.451584553369     steps=   88 RMS= 0.66779E-02 Markov E=    -121.517761445995     t=     3585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59443 E=    -121.021764116762     steps=   64 RMS= 0.72262E-02 Markov E=    -121.517761445995     t=     3585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59444 E=    -121.518788057791     steps=   71 RMS= 0.48780E-02 Markov E=    -121.517761445995     t=     3585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59445 E=    -120.190282029180     steps=   83 RMS= 0.70189E-02 Markov E=    -121.518788057791     t=     3585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59446 E=    -120.737585155479     steps=   90 RMS= 0.79991E-02 Markov E=    -121.518788057791     t=     3585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59447 E=    -121.423490547066     steps=   99 RMS= 0.68558E-02 Markov E=    -121.518788057791     t=     3585.6
guidesymopt> initial guidesym value for identity orientation=    -20.08039770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35295341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85037170     iterations=     7 aa     -1.47121       -0.340670       -0.459863    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35295341     iterations=    30 aa      2.42697        -1.75672         1.39013    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55593635     iterations=    20 aa    -0.972415       -0.924276        -2.60328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35295341     iterations=    10 aa      1.67680        -2.19719         1.29896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98518110     iterations=    10 aa     -1.11091        -1.35980         1.04237    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09325817     iterations=     7 aa     0.107544E-01   -0.235494E-01   -0.337904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54910456     iterations=    23 aa    -0.429892        -2.44939       -0.985467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85156273     iterations=    11 aa      1.37665        0.620898        -1.32668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80894224     iterations=    15 aa      1.75845        0.401679       -0.212489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54910456     iterations=    15 aa     0.463623         1.03887        -2.28471    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17294864     iterations=    20 aa     0.921186        -1.05163        0.679083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17492303     iterations=    10 aa      2.45940        0.361508        -1.00477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17492303     iterations=    14 aa    -0.491957       -0.746194       -0.317141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18612083     iterations=     9 aa     -2.03672        -1.37490         1.72864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98518110     iterations=     9 aa      1.19972        0.977172        0.788411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54910456     iterations=    12 aa     0.205720         1.02405        -1.89020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55593635     iterations=    11 aa     0.707190       -0.636811        0.364692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17492303     iterations=    13 aa    -0.125457       -0.891464        0.509316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55593635     iterations=    11 aa     -1.69976        -2.61406         1.49654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54910456     iterations=    13 aa     -1.95221        -2.07383        -1.34303    
guidesymopt> BEST orientation guidesym value     -21.17294864     for aa     0.9211864383        -1.051629558        0.6790825626     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4234905     RMS=    0.6855787277E-02
guidesymcheck> mean and sd:         0.4714291596        0.6906882623 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      57        2.5740306712        2.5740306712       -3.7746509196
      51        2.7133094247        2.7133094247       -3.4780624687
      12        3.7605660349        3.7605660349       -3.0019922352
guidesymcheck> suggest replacing atom       12 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59448 E=     -120.3831275196 steps=   45 RMS= 0.77256E-02                               t=     3585.6
guidesymcheck> suggest replacing atom       57 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59449 E=     -120.4180159049 steps=   63 RMS= 0.79626E-02                               t=     3585.7
guidesymcheck> mean and sd:         0.4761558587        0.6900231620 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        2.8863424007        5.5996518254       -3.3873378180
      12        3.7803323972        7.5408984321       -2.4593466278
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59450 E=     -120.1594745682 steps=   54 RMS= 0.43870E-02                               t=     3585.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59451 E=     -120.3125019963 steps=   76 RMS= 0.56822E-02                               t=     3585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59452 E=    -121.438759898671     steps=   75 RMS= 0.61690E-02 Markov E=    -121.423490547066     t=     3585.8
guidesymopt> initial guidesym value for identity orientation=    -19.67319292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94910582    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38294612     iterations=    28 aa     -1.00660        0.118117         1.12004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23851823     iterations=    20 aa    -0.940869         2.02068       -0.168063    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38294612     iterations=    13 aa      2.09101       -0.743385        0.431351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67405858     iterations=     9 aa    -0.984442E-01   -0.120953        -1.13963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57396034     iterations=    18 aa     0.187601       -0.460084         1.66779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.53360812     iterations=    11 aa      2.13592        0.362241        0.419322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.53360812     iterations=     7 aa      1.30293        -1.86435       -0.868814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.44293850     iterations=    13 aa      2.64590       -0.856613       -0.723839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55240862     iterations=    12 aa    -0.949408       -0.799300        0.662132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98452683     iterations=    14 aa    -0.142054        -1.10239         1.17936    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38294612     iterations=    18 aa      2.33501        0.561795         1.02074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75226865     iterations=     6 aa      1.19378         1.51515         1.22140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76905031     iterations=     9 aa    -0.959227        -1.54136         1.18546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81782656     iterations=     6 aa     -2.28406         1.30854         1.20941    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75622986     iterations=    21 aa      1.35576         1.50987        -1.42068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67763113     iterations=    21 aa    -0.431184E-02    0.240114E-01    -2.92708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75226865     iterations=     7 aa    -0.872684        -1.32154         1.54229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68523045     iterations=     8 aa     0.902652         1.48916        0.731761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98452683     iterations=    16 aa     0.826129         1.96912        0.457943    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23851823     iterations=    18 aa     -2.20591        -1.91437         1.43175    
guidesymopt> BEST orientation guidesym value     -20.75622986     for aa      1.355756885         1.509871520        -1.420677610     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4387599     RMS=    0.6168992746E-02
guidesymcheck> mean and sd:         0.4559035467        0.6574983557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        4.2375391653        4.2375391653       -3.4101805845
guidesymcheck> mean and sd:         0.4543307739        0.7010727698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        4.8439357116        9.0814748769       -3.4101805845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59453 E=    -120.344481621372     steps=  100 RMS= 0.76657E-02 Markov E=    -121.438759898671     t=     3585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59454 E=    -120.560941796755     steps=   83 RMS= 0.71450E-02 Markov E=    -121.438759898671     t=     3585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59455 E=    -120.734387369349     steps=  113 RMS= 0.69645E-02 Markov E=    -121.438759898671     t=     3586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59456 E=    -120.815695632281     steps=  140 RMS= 0.61717E-02 Markov E=    -121.438759898671     t=     3586.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59457 E=    -120.565551573177     steps=   79 RMS= 0.71554E-02 Markov E=    -121.438759898671     t=     3586.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59458 E=    -119.246332802320     steps=  121 RMS= 0.69162E-02 Markov E=    -121.438759898671     t=     3586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59459 E=    -120.661961190094     steps=   89 RMS= 0.60580E-02 Markov E=    -121.438759898671     t=     3586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59460 E=    -119.939152324188     steps=  141 RMS= 0.78974E-02 Markov E=    -121.438759898671     t=     3586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59461 E=    -120.336352154163     steps=  109 RMS= 0.67657E-02 Markov E=    -121.438759898671     t=     3586.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59462 E=    -120.990536399362     steps=   73 RMS= 0.43887E-02 Markov E=    -121.438759898671     t=     3586.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59463 E=    -121.177820168170     steps=   72 RMS= 0.67322E-02 Markov E=    -121.438759898671     t=     3586.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59464 E=    -120.158061032293     steps=  109 RMS= 0.55062E-02 Markov E=    -121.438759898671     t=     3586.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59465 E=    -119.832401328351     steps=  151 RMS= 0.66663E-02 Markov E=    -121.438759898671     t=     3586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59466 E=    -120.519458637342     steps=  158 RMS= 0.58635E-02 Markov E=    -121.438759898671     t=     3586.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59467 E=    -121.435679892191     steps=   57 RMS= 0.73300E-02 Markov E=    -121.438759898671     t=     3586.7
guidesymopt> initial guidesym value for identity orientation=    -19.66588528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97341986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.56452177     iterations=    17 aa    -0.560472        -1.69728       -0.208172E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78303143     iterations=     9 aa     0.535407         1.63622         1.63030    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40117516     iterations=    13 aa      2.15191       -0.598780        0.512546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97341986     iterations=    16 aa     -1.44835         2.59370        -1.40057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97341986     iterations=     9 aa    -0.935468        -2.10156        0.504539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25469956     iterations=    16 aa    -0.948660E-01     2.28774       -0.585363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.56921455     iterations=    13 aa     0.786040E-01    -1.98065        -1.92963    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.40117516     iterations=    13 aa      2.32904        0.175825        0.872562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70223335     iterations=     8 aa    -0.453211        -1.50790         1.19788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25469956     iterations=    13 aa     0.329038       -0.865010       -0.410963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74572295     iterations=    10 aa    -0.889604         1.35507        -1.66336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97341986     iterations=    13 aa     -2.36051        0.693686       -0.964264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25469956     iterations=     8 aa     0.840106       -0.452424        0.911557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97341986     iterations=    15 aa     -1.02917         2.95314        -1.40941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25469956     iterations=    15 aa     0.304678         2.31947       -0.758739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61340803     iterations=    13 aa     -1.63220         1.27428         1.46678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98742032     iterations=    11 aa      2.16777        0.341557       -0.740548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66564161     iterations=     7 aa     -1.85383        0.447198         1.88941    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76409658     iterations=    12 aa     0.135776        -1.36937       -0.325319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89461846     iterations=    12 aa     -2.08880         2.35769       -0.586179    
guidesymopt> BEST orientation guidesym value     -20.76409658     for aa     0.1357759707        -1.369369903       -0.3253191976     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4356799     RMS=    0.7330044617E-02
guidesymcheck> mean and sd:         0.4549906570        0.6952139506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        4.7660032873        4.7660032873       -3.3762283049
guidesymcheck> mean and sd:         0.4534107114        0.6524820256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        4.2120671664        8.9780704537       -3.3762283049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59468 E=    -119.856329818880     steps=  140 RMS= 0.77634E-02 Markov E=    -121.435679892191     t=     3586.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59469 E=    -120.676503547385     steps=  112 RMS= 0.70148E-02 Markov E=    -121.435679892191     t=     3586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59470 E=    -120.516126577303     steps=  115 RMS= 0.78295E-02 Markov E=    -121.435679892191     t=     3587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59471 E=    -121.022119341025     steps=  103 RMS= 0.51076E-02 Markov E=    -121.435679892191     t=     3587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59472 E=    -120.060954876540     steps=   80 RMS= 0.74292E-02 Markov E=    -121.435679892191     t=     3587.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59473 E=    -121.382391524091     steps=   59 RMS= 0.79403E-02 Markov E=    -121.435679892191     t=     3587.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59474 E=    -119.823129192237     steps=  132 RMS= 0.75238E-02 Markov E=    -121.435679892191     t=     3587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59475 E=    -121.437572788235     steps=   57 RMS= 0.67859E-02 Markov E=    -121.435679892191     t=     3587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59476 E=    -119.988666046752     steps=   76 RMS= 0.63328E-02 Markov E=    -121.437572788235     t=     3587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59477 E=    -120.652743694435     steps=  155 RMS= 0.67754E-02 Markov E=    -121.437572788235     t=     3587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59478 E=    -121.435921788567     steps=   48 RMS= 0.79835E-02 Markov E=    -121.437572788235     t=     3587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59479 E=    -121.439591568205     steps=   67 RMS= 0.47394E-02 Markov E=    -121.435921788567     t=     3587.4
guidesymopt> initial guidesym value for identity orientation=    -19.64640235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99139834    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74808302     iterations=    15 aa      1.92539        0.667070         2.48894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38888648     iterations=    15 aa    -0.666480        0.691943       -0.129976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53322400     iterations=    18 aa      1.66905        0.116011         1.23770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.51311372     iterations=    15 aa      2.00263       -0.720213       -0.199379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68649689     iterations=    11 aa     0.745992E-01   -0.141835         1.21063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38888648     iterations=    14 aa    -0.248057        0.983286        -1.08381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.51311372     iterations=    11 aa      1.35894        -1.79522       -0.854558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55536063     iterations=     9 aa    -0.856184        -1.57236       -0.265449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65845319     iterations=     9 aa    -0.373952         3.13643        0.501855E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87301759     iterations=    10 aa     0.116624        0.373575        0.755454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65191803     iterations=    11 aa      1.37741        -2.63249       -0.200332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25184702     iterations=    10 aa    -0.507402       -0.978793        -1.94499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99139834     iterations=     7 aa     0.967981E-01    -2.45205        0.948144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38888648     iterations=    10 aa      1.77329        -1.27547        0.124957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.56908300     iterations=    11 aa      2.89178       -0.356609       -0.252166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97481988     iterations=    18 aa     -1.18913        0.225905        -1.75038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74461554     iterations=    12 aa      1.65823       -0.666370       -0.603891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99139834     iterations=    21 aa     -2.18251       -0.665438       -0.394185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97481988     iterations=    13 aa      1.63130         1.32756       -0.127901    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74808302     iterations=     9 aa     0.743332        -1.17054        0.469853    
guidesymopt> BEST orientation guidesym value     -20.74808302     for aa     0.7433321503        -1.170543069        0.4698525630     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4395916     RMS=    0.4739372503E-02
guidesymcheck> mean and sd:         0.4548660057        0.6755168084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        4.4907756511        4.4907756511       -3.4094091669
guidesymcheck> mean and sd:         0.4489478184        0.6412551079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        4.1572409092        8.6480165603       -3.4094091669
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59480 E=    -119.949250966451     steps=  116 RMS= 0.68500E-02 Markov E=    -121.439591568205     t=     3587.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59481 E=    -120.163744159388     steps=   65 RMS= 0.71164E-02 Markov E=    -121.439591568205     t=     3587.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59482 E=    -121.439113485600     steps=   61 RMS= 0.58101E-02 Markov E=    -121.439591568205     t=     3587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59483 E=    -120.970976753269     steps=   62 RMS= 0.53298E-02 Markov E=    -121.439113485600     t=     3587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59484 E=    -120.686806934450     steps=   87 RMS= 0.60394E-02 Markov E=    -121.439113485600     t=     3587.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59485 E=    -120.404645240626     steps=  111 RMS= 0.66834E-02 Markov E=    -121.439113485600     t=     3587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59486 E=    -119.742999155009     steps=   73 RMS= 0.70792E-02 Markov E=    -121.439113485600     t=     3587.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59487 E=    -120.556909862041     steps=  107 RMS= 0.78254E-02 Markov E=    -121.439113485600     t=     3587.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59488 E=    -121.438107620376     steps=   71 RMS= 0.77280E-02 Markov E=    -121.439113485600     t=     3587.8
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59489 E=    -120.114268611009     steps=   73 RMS= 0.60833E-02 Markov E=    -121.438107620376     t=     3587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59490 E=    -120.843632708965     steps=  109 RMS= 0.60638E-02 Markov E=    -121.438107620376     t=     3587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59491 E=    -120.734002151864     steps=  112 RMS= 0.55963E-02 Markov E=    -121.438107620376     t=     3588.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59492 E=    -120.684440689757     steps=  115 RMS= 0.69000E-02 Markov E=    -121.438107620376     t=     3588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59493 E=    -121.438387499357     steps=   86 RMS= 0.72402E-02 Markov E=    -121.438107620376     t=     3588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59494 E=    -120.555920528690     steps=  102 RMS= 0.79166E-02 Markov E=    -121.438387499357     t=     3588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59495 E=    -120.387937321862     steps=   97 RMS= 0.73619E-02 Markov E=    -121.438387499357     t=     3588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59496 E=    -120.839599221830     steps=   59 RMS= 0.65078E-02 Markov E=    -121.438387499357     t=     3588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59497 E=    -121.144541614349     steps=  141 RMS= 0.58588E-02 Markov E=    -121.438387499357     t=     3588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59498 E=    -120.653024499013     steps=  120 RMS= 0.76919E-02 Markov E=    -121.438387499357     t=     3588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59499 E=    -121.439123130772     steps=   71 RMS= 0.66613E-02 Markov E=    -121.438387499357     t=     3588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59500 E=    -120.919070972837     steps=   77 RMS= 0.67016E-02 Markov E=    -121.439123130772     t=     3588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59501 E=    -120.493220501565     steps=   63 RMS= 0.74096E-02 Markov E=    -121.439123130772     t=     3588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59502 E=    -120.019785942707     steps=   87 RMS= 0.78617E-02 Markov E=    -121.439123130772     t=     3588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59503 E=    -121.439504745432     steps=   77 RMS= 0.61855E-02 Markov E=    -121.439123130772     t=     3588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59504 E=    -119.579835739791     steps=  101 RMS= 0.77363E-02 Markov E=    -121.439504745432     t=     3588.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59505 E=    -120.621933007302     steps=  136 RMS= 0.72906E-02 Markov E=    -121.439504745432     t=     3588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59506 E=    -120.775656679135     steps=  142 RMS= 0.68972E-02 Markov E=    -121.439504745432     t=     3588.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59507 E=    -120.404547469155     steps=   85 RMS= 0.57844E-02 Markov E=    -121.439504745432     t=     3588.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59508 E=    -119.784735983635     steps=   91 RMS= 0.78795E-02 Markov E=    -121.439504745432     t=     3589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59509 E=    -121.291866534870     steps=   73 RMS= 0.70368E-02 Markov E=    -121.439504745432     t=     3589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59510 E=    -120.983613397876     steps=   84 RMS= 0.65777E-02 Markov E=    -121.439504745432     t=     3589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59511 E=    -119.400465729426     steps=  120 RMS= 0.65578E-02 Markov E=    -121.439504745432     t=     3589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59512 E=    -121.439338897402     steps=   64 RMS= 0.60547E-02 Markov E=    -121.439504745432     t=     3589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59513 E=    -121.438668261359     steps=   60 RMS= 0.59490E-02 Markov E=    -121.439338897402     t=     3589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59514 E=    -120.580315026343     steps=  113 RMS= 0.56894E-02 Markov E=    -121.438668261359     t=     3589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59515 E=    -120.557817760827     steps=   76 RMS= 0.74289E-02 Markov E=    -121.438668261359     t=     3589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59516 E=    -121.211620302654     steps=   84 RMS= 0.77316E-02 Markov E=    -121.438668261359     t=     3589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59517 E=    -121.040387999596     steps=   96 RMS= 0.58961E-02 Markov E=    -121.438668261359     t=     3589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59518 E=    -121.105417469280     steps=   83 RMS= 0.69301E-02 Markov E=    -121.438668261359     t=     3589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59519 E=    -120.932695338449     steps=   84 RMS= 0.76630E-02 Markov E=    -121.438668261359     t=     3589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59520 E=    -120.314570882469     steps=  107 RMS= 0.56231E-02 Markov E=    -121.438668261359     t=     3589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59521 E=    -121.495185980116     steps=   75 RMS= 0.75082E-02 Markov E=    -121.438668261359     t=     3589.6
guidesymopt> initial guidesym value for identity orientation=    -19.45075335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.60590557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.39192299     iterations=    13 aa      1.87679        -2.25106       -0.180664    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.87347075     iterations=    10 aa     -1.64490         2.04115        -1.39179    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45593825     iterations=    15 aa    -0.718198        0.616379       -0.129222E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92204252     iterations=    11 aa     -1.75259         2.22613        -1.41877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64493694     iterations=     9 aa    -0.721224        -1.64437       -0.145060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.60356299     iterations=    15 aa      1.83641        0.417052        -2.21314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.50100805     iterations=     9 aa     0.750074         1.00917        0.437410    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45593825     iterations=    12 aa     0.316795        -2.29596       -0.792631    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45593825     iterations=    17 aa    -0.889203        0.364682        0.578081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.36176609     iterations=     7 aa     0.485406       -0.639040         2.85343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94138742     iterations=     8 aa     -1.18378        0.110266        -1.68866    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58433941     iterations=    17 aa     -1.19195        -1.11747        -1.79956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64493694     iterations=    18 aa     -1.65909       -0.964853        -1.02499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51143898     iterations=    17 aa    -0.699949E-01     1.26866        -2.31503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94138742     iterations=    13 aa      1.57337         1.40694       -0.140897    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76346087     iterations=    11 aa      1.90379        0.986088       -0.114659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45593825     iterations=    26 aa    -0.371433        -2.41023        -1.06491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65500862     iterations=    10 aa     0.607124        0.500358        -2.39752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92204252     iterations=    12 aa     0.953886E-01    -2.40299        0.953690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.50100805     iterations=    12 aa      1.35269       -0.100711        -1.29234    
guidesymopt> BEST orientation guidesym value     -20.58433941     for aa     -1.191945915        -1.117465454        -1.799560086     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4951860     RMS=    0.7508201337E-02
guidesymcheck> mean and sd:         0.4694488095        0.5747298850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        3.2680154404        3.2680154404       -3.4010643676
guidesymcheck> mean and sd:         0.4320356920        0.4622101487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8761131787        2.2837524448       -3.5265514508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59522 E=    -121.012116567629     steps=   65 RMS= 0.64531E-02 Markov E=    -121.495185980116     t=     3589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59523 E=    -121.077625302349     steps=  106 RMS= 0.76803E-02 Markov E=    -121.495185980116     t=     3589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59524 E=    -120.978946557244     steps=   58 RMS= 0.59329E-02 Markov E=    -121.495185980116     t=     3589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59525 E=    -121.044082993376     steps=   69 RMS= 0.69585E-02 Markov E=    -121.495185980116     t=     3589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59526 E=    -120.786408334661     steps=   94 RMS= 0.71621E-02 Markov E=    -121.495185980116     t=     3589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59527 E=    -120.041711885714     steps=   85 RMS= 0.65420E-02 Markov E=    -121.495185980116     t=     3589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59528 E=    -119.826395657706     steps=  112 RMS= 0.55045E-02 Markov E=    -121.495185980116     t=     3589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59529 E=    -120.452420828170     steps=  130 RMS= 0.65877E-02 Markov E=    -121.495185980116     t=     3590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59530 E=    -120.452731169096     steps=   76 RMS= 0.68909E-02 Markov E=    -121.495185980116     t=     3590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59531 E=    -118.888050798008     steps=   93 RMS= 0.67248E-02 Markov E=    -121.495185980116     t=     3590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59532 E=    -121.147403215502     steps=  165 RMS= 0.52122E-02 Markov E=    -121.495185980116     t=     3590.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59533 E=    -119.998159020764     steps=   96 RMS= 0.72726E-02 Markov E=    -121.495185980116     t=     3590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59534 E=    -119.807247305359     steps=  117 RMS= 0.66817E-02 Markov E=    -121.495185980116     t=     3590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59535 E=    -120.109526698969     steps=  122 RMS= 0.65711E-02 Markov E=    -121.495185980116     t=     3590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59536 E=    -119.977811604455     steps=  114 RMS= 0.73152E-02 Markov E=    -121.495185980116     t=     3590.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59537 E=    -121.178456447818     steps=   96 RMS= 0.73298E-02 Markov E=    -121.495185980116     t=     3590.5
guidesymopt> initial guidesym value for identity orientation=    -19.41387375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97566271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.49578295     iterations=     9 aa     -1.54905         1.00405        -1.14569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.45014450     iterations=     8 aa     0.816414        0.583683E-01     2.91265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53396301     iterations=     7 aa    -0.375047E-01   -0.218393        -2.00734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65717993     iterations=    15 aa     -2.06920       -0.742180       -0.626422E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.34079894     iterations=    11 aa     -1.11324         1.20063       -0.978919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.35523955     iterations=     9 aa     -1.47534        0.413703        0.409613E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80942338     iterations=    12 aa     -2.17420       -0.176330       -0.630353    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.35523955     iterations=     9 aa      1.62296        0.429082        0.854550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.30432047     iterations=    12 aa      1.80691         2.08680        0.185426    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.11115899     iterations=     9 aa     0.678725         1.11534        -2.50624    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.40929105     iterations=     7 aa      1.47531         1.97815         1.20486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.25414023     iterations=    10 aa      2.70071       -0.451038        0.725625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.49578295     iterations=    10 aa      1.43872       -0.360321       -0.745832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.06862068     iterations=     9 aa     -1.05776        0.441532E-01     2.64280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.30432047     iterations=    11 aa    -0.351669       -0.186504       -0.591268E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.11115899     iterations=     7 aa    -0.937341        0.274706        0.809920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.40929105     iterations=     9 aa      1.07720         2.37066         1.36575    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88077142     iterations=    12 aa     -1.27618        -1.08032        -1.88788    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88077142     iterations=    11 aa    -0.188498         1.77316       -0.277677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.41768877     iterations=    10 aa     -2.29348        0.463702        -1.87555    
guidesymopt> BEST orientation guidesym value     -20.88077142     for aa     -1.276184251        -1.080322189        -1.887883457     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1784564     RMS=    0.7329837590E-02
guidesymcheck> mean and sd:         0.4280044545        0.6092421644 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.3665638643        2.3665638643       -3.4761794993
      12        3.1540516387        3.1540516387       -3.1229359065
guidesymcheck> suggest replacing atom       12 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59538 E=     -120.8462901657 steps=   54 RMS= 0.77285E-02                               t=     3590.6
guidesymcheck> suggest replacing atom       48 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59539 E=     -120.8609021272 steps=   74 RMS= 0.45809E-02                               t=     3590.6
guidesymcheck> mean and sd:         0.3878194668        0.4740026692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8915055584        5.0455571971       -3.2034359710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59540 E=    -119.882135341995     steps=  111 RMS= 0.63078E-02 Markov E=    -121.178456447818     t=     3590.7
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59541 E=    -119.359919125021     steps=   98 RMS= 0.55820E-02 Markov E=    -121.178456447818     t=     3590.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59542 E=    -120.805472386459     steps=  102 RMS= 0.71957E-02 Markov E=    -121.178456447818     t=     3590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59543 E=    -120.871400459222     steps=   74 RMS= 0.67434E-02 Markov E=    -121.178456447818     t=     3590.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59544 E=    -120.179649430056     steps=  142 RMS= 0.49565E-02 Markov E=    -121.178456447818     t=     3590.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59545 E=    -121.212069195587     steps=   70 RMS= 0.41668E-02 Markov E=    -121.178456447818     t=     3591.0
guidesymopt> initial guidesym value for identity orientation=    -19.47520577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.53921792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.16750914     iterations=    11 aa      1.68694         1.95849        0.935848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.40362657     iterations=     7 aa      2.74412       -0.431964        0.705113    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.53921792     iterations=    11 aa     0.636948         3.11320        0.129396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.60108516     iterations=    12 aa      1.24900        0.739124        -1.19345    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25384921     iterations=    15 aa     -3.00772        -1.13379        -1.50516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88331234     iterations=    13 aa     0.473115        -2.42450         1.03322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60712211     iterations=     8 aa     -2.24649        -2.13013        0.393358    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91470141     iterations=    15 aa    -0.338642         2.28303        -1.06679    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25384921     iterations=    14 aa    -0.996126        0.180364         1.06112    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.25384921     iterations=     8 aa    -0.530343        0.810771       -0.432617    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71191271     iterations=     6 aa     0.250444        0.236254       -0.133056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.54816170     iterations=     8 aa      1.47209         1.16449        -1.05553    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.25384921     iterations=    11 aa     -1.09843       -0.346052         1.93066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53921792     iterations=     6 aa     -1.17929        -2.88384       -0.135864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05659236     iterations=    11 aa     0.979438        0.438392         2.24509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60712211     iterations=    10 aa     0.275805       -0.643952E-02     1.40394    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85265028     iterations=     8 aa     -1.17901        -1.12867        -1.79708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88331234     iterations=    12 aa     0.178214        0.957781         1.19385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60108516     iterations=     9 aa     -1.68672        0.778224         2.31480    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.54816170     iterations=    18 aa      1.52527       -0.838822         1.96436    
guidesymopt> BEST orientation guidesym value     -20.85265028     for aa     -1.179011230        -1.128671836        -1.797075054     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2120692     RMS=    0.4166799305E-02
guidesymcheck> mean and sd:         0.4252559445        0.5285562935 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.0285940493        2.0285940493       -2.6555343797
      57        2.0297391192        2.0297391192       -3.3470887786
guidesymcheck> suggest replacing atom       57 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59546 E=     -120.4223167380 steps=   75 RMS= 0.75279E-02                               t=     3591.0
guidesymcheck> suggest replacing atom       31 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59547 E=     -120.4647436144 steps=   48 RMS= 0.75660E-02                               t=     3591.1
guidesymcheck> mean and sd:         0.4010615832        0.4844163957 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59548 E=    -120.249099343225     steps=  199 RMS= 0.79663E-02 Markov E=    -121.212069195587     t=     3591.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59549 E=    -120.609885146534     steps=   62 RMS= 0.76317E-02 Markov E=    -121.212069195587     t=     3591.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59550 E=    -119.348650518559     steps=   71 RMS= 0.78235E-02 Markov E=    -121.212069195587     t=     3591.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59551 E=    -120.840284706776     steps=  126 RMS= 0.76466E-02 Markov E=    -121.212069195587     t=     3591.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59552 E=    -120.415534612281     steps=   52 RMS= 0.61537E-02 Markov E=    -121.212069195587     t=     3591.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59553 E=    -121.211705412996     steps=   75 RMS= 0.67963E-02 Markov E=    -121.212069195587     t=     3591.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59554 E=    -119.406311732259     steps=  178 RMS= 0.78219E-02 Markov E=    -121.211705412996     t=     3591.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59555 E=    -121.211122386573     steps=   55 RMS= 0.70023E-02 Markov E=    -121.211705412996     t=     3591.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59556 E=    -120.053542340116     steps=   83 RMS= 0.75253E-02 Markov E=    -121.211122386573     t=     3591.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59557 E=    -119.821220662095     steps=  123 RMS= 0.75528E-02 Markov E=    -121.211122386573     t=     3591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59558 E=    -120.233765864439     steps=  141 RMS= 0.53995E-02 Markov E=    -121.211122386573     t=     3591.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59559 E=    -121.148804126457     steps=   69 RMS= 0.48206E-02 Markov E=    -121.211122386573     t=     3591.7
guidesymopt> initial guidesym value for identity orientation=    -19.65318530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.71850245    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27918451     iterations=     9 aa     0.434669       -0.795226       -0.159217    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78442101     iterations=     7 aa     -2.39019        0.246891       -0.823035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96785276     iterations=    11 aa      1.12234        0.893799E-01     1.11230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75151204     iterations=    12 aa     0.253786        0.226321       -0.314252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53956814     iterations=    10 aa     -1.30720       -0.616770        0.667569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59858502     iterations=    15 aa     -1.03584         1.56501        -1.10055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23115781     iterations=     7 aa    -0.213911        -2.31977       -0.938979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97108259     iterations=    23 aa     -1.08930        0.446453        -1.87176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78442101     iterations=     7 aa    -0.821844        -2.16139        0.528782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53728385     iterations=     8 aa     -2.92025        -1.44523       -0.416773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.42379091     iterations=     9 aa    -0.150767       -0.431058         1.58882    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99014709     iterations=     8 aa    -0.274416        -1.38020       -0.811934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97108259     iterations=    31 aa    -0.517544       -0.873764        0.712730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60038018     iterations=     6 aa      1.24241        -1.34290        -1.64201    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99014709     iterations=    12 aa     -1.74605        0.854342         1.15626    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96785276     iterations=     8 aa     0.924385       -0.521197        0.458120E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68305326     iterations=    16 aa      1.72326        0.903838        -1.33105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97108259     iterations=    14 aa      1.65358         1.37457        0.545672E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.50931386     iterations=    10 aa     -1.26001        0.262080       -0.804393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.50931386     iterations=    12 aa    -0.498774        -1.34014         1.62339    
guidesymopt> BEST orientation guidesym value     -20.99014709     for aa     -1.746048493        0.8543422193         1.156261121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1488041     RMS=    0.4820565583E-02
guidesymcheck> mean and sd:         0.3771086970        0.4893861801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.7804864431        2.7804864431       -2.8733028109
guidesymcheck> mean and sd:         0.4307718548        0.6255579044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.6297267173        6.4102131604       -2.8733028109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59560 E=    -119.672518124243     steps=   62 RMS= 0.77549E-02 Markov E=    -121.148804126457     t=     3591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59561 E=    -121.042748543079     steps=   64 RMS= 0.68965E-02 Markov E=    -121.148804126457     t=     3591.8
guidesymopt> initial guidesym value for identity orientation=    -19.72112733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49908405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04174016     iterations=     7 aa     0.996111         2.37139        -1.44624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82575133     iterations=    12 aa     -2.89465        0.155166       -0.447084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21503694     iterations=     8 aa     0.307890        -1.22596         2.02715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89771336     iterations=    20 aa    -0.210724       -0.125026        -3.02396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94098860     iterations=    12 aa      1.56677       -0.909134       -0.879780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59726863     iterations=    14 aa    -0.100101       -0.423773        0.339079    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49908405     iterations=    12 aa     0.729497       -0.640816        0.468437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52770367     iterations=     9 aa      2.32225         1.46401       -0.159542E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55835474     iterations=    10 aa      1.96462         1.59706       -0.122421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16756291     iterations=    10 aa     0.844838        0.201438       -0.911864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18249352     iterations=    16 aa     -2.39758        0.469458E-01    0.708991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18249352     iterations=    11 aa    -0.689510        -1.00166        -2.65105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20724754     iterations=    11 aa    -0.881085       -0.509817       -0.628604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21503694     iterations=    10 aa    -0.348914         2.34379         1.15292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21503694     iterations=    19 aa     0.204530         2.25288        0.915855    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04174016     iterations=    11 aa     0.974708         1.06597         2.49288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89771336     iterations=    13 aa      3.20742       -0.309176       -0.218425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.55835474     iterations=     9 aa     0.780074         2.44026        0.335548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21503694     iterations=     8 aa     0.483032E-01    -1.17854         1.67260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96096560     iterations=    10 aa     -2.23192        0.740251       -0.752896    
guidesymopt> BEST orientation guidesym value     -20.49908405     for aa     0.7294968615       -0.6408158343        0.4684370419     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0427485     RMS=    0.6896532498E-02
guidesymcheck> mean and sd:         0.4352728013        0.3608522603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2718970985        2.2718970985       -2.8529268326
guidesymcheck> mean and sd:         0.4408843119        0.3328276387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5143329651        2.7091910045       -3.7856536367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59562 E=    -120.082406297640     steps=  142 RMS= 0.67621E-02 Markov E=    -121.042748543079     t=     3592.0
guidesymopt> initial guidesym value for identity orientation=    -19.97884164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84288656    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16308630     iterations=     7 aa      1.27878         1.25802        0.995465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01508057     iterations=    14 aa      1.00666        -1.33810        -1.64435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13795948     iterations=     7 aa     0.400362         1.61610       -0.190795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13795948     iterations=     7 aa     0.363169E-01     1.66306        0.144388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16308630     iterations=    21 aa     0.572947         1.95232         1.67284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45010942     iterations=     6 aa     -1.19804         2.24835         1.44010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62503256     iterations=     8 aa     -1.12187       -0.776104         2.34284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62503256     iterations=    16 aa     -1.12557       -0.545412E-01     1.38426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17423890     iterations=    12 aa    -0.184226         1.43729        0.402059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96837703     iterations=     9 aa     -1.35813       -0.507028       -0.274784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15020565     iterations=    12 aa    -0.104823       -0.638235E-01   -0.826744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62503256     iterations=     7 aa     -1.27161        -2.24095        -1.42496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56501223     iterations=    17 aa     0.561637        0.610051       -0.356284E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27487367     iterations=     9 aa     -2.01044        0.463672        0.404743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62503256     iterations=    26 aa     -1.00561        0.319062        0.745925    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21382489     iterations=    10 aa     -1.51901       -0.895295        -2.14836    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21382489     iterations=    14 aa      1.70454       -0.289409E-01     2.02839    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89315642     iterations=     7 aa     -1.85751        -1.35757        -1.85894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56501223     iterations=    19 aa     0.985882       -0.336164        -2.18313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62503256     iterations=    12 aa     0.433830         1.21745        -2.13011    
guidesymopt> BEST orientation guidesym value     -21.21382489     for aa      1.704538805       -0.2894090255E-01     2.028388587     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0824063     RMS=    0.6762053758E-02
guidesymcheck> mean and sd:         0.4299505602        0.5183753737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0519745488        2.0519745488       -3.4577910645
guidesymcheck> mean and sd:         0.4081225465        0.4797297276 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.3720521527        3.7513069810       -3.5040766938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59563 E=    -120.090661731375     steps=   78 RMS= 0.78117E-02 Markov E=    -120.082406297640     t=     3592.0
guidesymopt> initial guidesym value for identity orientation=    -19.99770497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92058553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13000502     iterations=    10 aa     0.254653       -0.734094         2.30308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43416800     iterations=    11 aa      1.41926       -0.539106         1.50000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01003206     iterations=     9 aa      1.23121       -0.680167       -0.547292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08222084     iterations=     8 aa      2.54065        0.740125         1.63613    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19017131     iterations=    12 aa     0.234460         2.10482         1.91271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82782895     iterations=     8 aa    -0.596827        0.872304       -0.463948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35272187     iterations=    14 aa    -0.396683         2.25941        0.885871    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05934172     iterations=     9 aa     0.381854        0.698823        -2.15833    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19017131     iterations=     9 aa    -0.351882         2.03562        -2.23035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16101866     iterations=    11 aa     -1.19279         1.59390        -1.45548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35272187     iterations=    29 aa     -2.60577         1.28345         1.55478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24343752     iterations=    11 aa     0.883969       -0.726420       -0.215440    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43416800     iterations=    14 aa     -1.69071        0.938096         1.06349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02204219     iterations=     6 aa     0.132071        0.209955        0.369662    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82782895     iterations=    19 aa      1.35604        -1.60443       -0.186216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72338225     iterations=    19 aa      2.29581       -0.599767       -0.438467    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88083362     iterations=     9 aa     0.527682         1.82768        -2.05685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56041012     iterations=    12 aa    -0.712179       -0.829705        0.317632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06909956     iterations=    15 aa      1.79418        0.332561       -0.474789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82782895     iterations=     9 aa      1.66686        -1.27107        0.764948E-01
guidesymopt> BEST orientation guidesym value     -21.43416800     for aa      1.419263481       -0.5391059415         1.499997872     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0906617     RMS=    0.7811703230E-02
guidesymcheck> mean and sd:         0.4259785450        0.5449260901 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.0710366579        2.0710366579       -3.3929083989
      31        2.0793653365        2.0793653365       -2.9869313725
guidesymcheck> suggest replacing atom       31 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59564 E=     -119.9099629075 steps=  139 RMS= 0.39218E-02                               t=     3592.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59565 E=     -120.0717417050 steps=   72 RMS= 0.53378E-02                               t=     3592.2
guidesymcheck> mean and sd:         0.4107181500        0.5221027101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.4292110417        4.0316855311       -3.4558043289
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59566 E=    -120.641002574957     steps=  129 RMS= 0.74977E-02 Markov E=    -120.090661731375     t=     3592.3
guidesymopt> initial guidesym value for identity orientation=    -19.80571704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21974233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14720698     iterations=     8 aa     0.212559        0.890041         1.49704    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68836024     iterations=    13 aa    -0.898471        -1.00677         1.09408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80975431     iterations=    16 aa     -1.74494         1.49799        0.941606    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14720698     iterations=    12 aa     -2.09769       -0.987052       -0.994406E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91417601     iterations=     9 aa      2.89049        0.852635       -0.123673    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83518458     iterations=    10 aa      1.14887       -0.826657         1.12913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98248075     iterations=    11 aa     -2.01533       -0.166160        0.940991    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27587214     iterations=    13 aa    -0.275557E-02    -1.05566         1.00508    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82093121     iterations=    17 aa     -1.75437       -0.416423         1.99155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91417601     iterations=    19 aa      1.41374        -2.86323       -0.220146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21974233     iterations=    11 aa      2.10884       -0.429367E-01   -0.797931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17360982     iterations=    16 aa      1.67022         2.21242        -1.13279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27587214     iterations=     9 aa     0.495674         2.10104        0.376985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17360982     iterations=    11 aa     0.105918       -0.830234        -1.14348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44742910     iterations=    10 aa    -0.211218        0.885196         1.62472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04592429     iterations=    13 aa     0.940046        -1.42143        -1.31949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43685501     iterations=    18 aa      1.26092        0.244143         2.03985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72780288     iterations=     7 aa      1.42112        -1.70107        -1.70843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83107517     iterations=     9 aa      2.47099         1.11417       -0.489632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16433267     iterations=    23 aa      2.31501       -0.829720        -1.30451    
guidesymopt> BEST orientation guidesym value     -20.83518458     for aa      1.148870263       -0.8266566622         1.129132474     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6410026     RMS=    0.7497680475E-02
guidesymcheck> mean and sd:         0.4193487714        0.5068040908 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        2.3730958988        2.3730958988       -3.4083959340
       8        2.5581171969        2.5581171969       -3.5520758958
guidesymcheck> suggest replacing atom        8 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59567 E=     -119.2081614361 steps=   52 RMS= 0.78137E-02                               t=     3592.3
guidesymcheck> suggest replacing atom       12 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59568 E=     -120.1775015055 steps=   82 RMS= 0.53370E-02                               t=     3592.4
guidesymcheck> mean and sd:         0.4149444338        0.4658029822 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.9118315497        4.2849274485       -3.1185030488
       8        2.1852855275        4.7434027244       -3.4880686848
guidesymcheck> suggest replacing atom        8 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59569 E=     -119.3144086995 steps=   71 RMS= 0.72962E-02                               t=     3592.4
guidesymcheck> suggest replacing atom       12 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59570 E=     -119.7352651273 steps=   90 RMS= 0.59844E-02                               t=     3592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59571 E=    -120.342050971433     steps=  128 RMS= 0.70075E-02 Markov E=    -120.641002574957     t=     3592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59572 E=    -120.312940537537     steps=   81 RMS= 0.79641E-02 Markov E=    -120.641002574957     t=     3592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59573 E=    -120.099064097917     steps=   85 RMS= 0.58729E-02 Markov E=    -120.641002574957     t=     3592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59574 E=    -118.537241293697     steps=  136 RMS= 0.55935E-02 Markov E=    -120.641002574957     t=     3592.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59575 E=    -120.762926204809     steps=  110 RMS= 0.65623E-02 Markov E=    -120.641002574957     t=     3592.8
guidesymopt> initial guidesym value for identity orientation=    -19.73132211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44103151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41900385     iterations=     7 aa     0.391882         2.22035       -0.918072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84402236     iterations=    13 aa      1.86584         2.07118       -0.689322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34003543     iterations=    10 aa     -1.19882        -1.99089        0.139011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34003543     iterations=    11 aa     -1.79330        -1.48517       -0.200905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78822939     iterations=     7 aa      1.19599        0.830083        0.466434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11961817     iterations=    10 aa    -0.842861       -0.719359        0.145253    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93867044     iterations=     7 aa      2.44027        0.661059        -1.95352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05125796     iterations=    12 aa      1.78826        0.742993        -1.37332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23179905     iterations=    11 aa     0.497917        -1.71483        0.261863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87922914     iterations=     8 aa     0.268362        0.548208E-01    -1.97788    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38067456     iterations=    13 aa     -1.15605       -0.773315         2.48020    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36693535     iterations=     8 aa      1.32502        -1.75309       -0.315536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36693535     iterations=    21 aa      1.39392        -1.69251       -0.268678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11961817     iterations=     5 aa     -1.20780        0.399806        -1.66884    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93867044     iterations=     8 aa     0.707293        -1.12520        0.430061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44103151     iterations=    10 aa     0.351036        -1.07069         1.55405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95235688     iterations=    11 aa     0.980350         2.83160        0.759921E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38067456     iterations=    17 aa     -1.17766       -0.433317         2.08470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24989742     iterations=    16 aa     0.943833       -0.352923        -1.66364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79902881     iterations=     9 aa    -0.731218        -2.03487        -1.93402    
guidesymopt> BEST orientation guidesym value     -20.93867044     for aa      2.440266078        0.6610587434        -1.953521570     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7629262     RMS=    0.6562331163E-02
guidesymcheck> mean and sd:         0.4101666206        0.4641815990 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1938183258        2.1938183258       -3.2474003817
guidesymcheck> mean and sd:         0.4510000680        0.5766596195 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        2.5198671412        3.6405801902       -3.4822209781
      12        2.5910199114        4.7848382371       -3.2474003817
guidesymcheck> suggest replacing atom       12 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59576 E=     -120.0244502861 steps=   74 RMS= 0.69659E-02                               t=     3592.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59577 E=     -118.8633177835 steps=  104 RMS= 0.75413E-02                               t=     3592.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59578 E=    -119.860516697162     steps=  237 RMS= 0.47840E-02 Markov E=    -120.762926204809     t=     3593.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59579 E=    -120.874974791394     steps=  113 RMS= 0.56592E-02 Markov E=    -120.762926204809     t=     3593.1
guidesymopt> initial guidesym value for identity orientation=    -19.95908700    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44726714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41363069     iterations=    11 aa      2.46854       -0.646031        -1.32403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98184628     iterations=     9 aa    -0.479529E-01     2.82583       -0.267077    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82616924     iterations=     6 aa     0.199482       -0.271316        -2.55488    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24240874     iterations=    15 aa    -0.792115       -0.962027        -2.77988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25637049     iterations=    10 aa      1.69753        0.615527        -2.07706    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44726714     iterations=    13 aa    -0.600103        0.836042       -0.536307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37586829     iterations=    16 aa     0.700247        0.457497       -0.694128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37586829     iterations=     9 aa      1.01024       -0.288408        -2.27872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09209311     iterations=     9 aa    -0.149972       -0.194034E-01    -1.62900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83870639     iterations=    13 aa     -1.46917         2.35757        0.599633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90779621     iterations=    11 aa    -0.131235        -1.99709         2.11413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25637049     iterations=    14 aa    -0.443584         1.33744        0.378607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58378628     iterations=     7 aa    -0.537267       -0.373504         2.87586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24743387     iterations=    20 aa    -0.667810        -1.11681        -2.44540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31876382     iterations=    14 aa     -2.31904       -0.937823         1.40285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00433543     iterations=     9 aa     -1.81149         1.10766         1.62685    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13527570     iterations=     8 aa     0.815578        -1.25268        0.839416    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14819988     iterations=    13 aa      2.52638         1.42074         1.04634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32696162     iterations=     7 aa      1.11974        0.393139       -0.899740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06689436     iterations=     8 aa     -1.34478         1.14900       -0.810511    
guidesymopt> BEST orientation guidesym value     -20.44726714     for aa     -1.074354317       -0.7665274494         2.268363862     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8749748     RMS=    0.5659166670E-02
guidesymcheck> mean and sd:         0.4751322814        0.2922351541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3696570195        1.3696570195       -3.5778894157
guidesymcheck> mean and sd:         0.4766202757        0.3313190352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0119670985        2.2307983645       -3.4450917504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59580 E=    -120.788316644982     steps=   85 RMS= 0.74321E-02 Markov E=    -120.874974791394     t=     3593.2
guidesymopt> initial guidesym value for identity orientation=    -20.14896092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57073745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41919056     iterations=     8 aa     0.180273        -1.15745         2.04773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47903179     iterations=    12 aa    -0.594438        -1.30184        -1.33968    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70244058     iterations=    14 aa      1.36964        -1.60034       -0.247356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19439713     iterations=    10 aa     -1.65608        0.331324         1.33520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39356176     iterations=    13 aa      2.77104        -1.09250         1.41092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92273802     iterations=     7 aa    -0.880371       -0.498576E-01   -0.385926    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70244058     iterations=     7 aa     0.983915        -1.90094       -0.520078    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21826493     iterations=    22 aa      1.70593         2.50214        0.432418E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06533433     iterations=     8 aa     0.768981        -2.24675        -1.86409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56331147     iterations=    15 aa     -1.18693         1.86256       -0.543695    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70244058     iterations=    10 aa     -1.11905       -0.721536         2.17973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10371361     iterations=     9 aa     0.854725        -1.16539         1.78645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91722025     iterations=    10 aa     0.803241        -1.57162         1.75036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53216283     iterations=    12 aa      1.18086        0.644228E-01     1.44525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09635213     iterations=     8 aa     -2.97151       -0.513448        0.319574    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56331147     iterations=    12 aa     0.867678         1.05200         2.50801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39356176     iterations=    12 aa      1.96047        -1.83641         1.26760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17825351     iterations=    11 aa     0.153730        0.301821       -0.198590    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21049743     iterations=    13 aa     -1.37105        0.279629         1.79132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57073745     iterations=    12 aa     -1.25119        0.300180        -2.27150    
guidesymopt> BEST orientation guidesym value     -20.70244058     for aa     0.9839145857        -1.900938819       -0.5200781621     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7883166     RMS=    0.7432107990E-02
guidesymcheck> mean and sd:         0.4523080662        0.3556830577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6953558626        1.6953558626       -3.3735130912
guidesymcheck> mean and sd:         0.4705299830        0.3841092162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7052448458        3.4006007083       -3.3735130912
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59581 E=    -120.615797316787     steps=  102 RMS= 0.64776E-02 Markov E=    -120.788316644982     t=     3593.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59582 E=    -120.808151967892     steps=   64 RMS= 0.60986E-02 Markov E=    -120.788316644982     t=     3593.3
guidesymopt> initial guidesym value for identity orientation=    -20.07203956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17958621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77729706     iterations=    15 aa      2.22405        0.584945         1.03998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32716506     iterations=     8 aa      1.27554         1.84677        0.464077    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44613833     iterations=     9 aa    -0.256331        -2.14533        0.706818    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77729706     iterations=    15 aa      2.17969       -0.135923        0.697490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08521927     iterations=     7 aa     0.129563E-01   -0.499954E-01     1.05221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22663534     iterations=    13 aa     -2.90605       -0.370189       -0.472103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10349842     iterations=     8 aa      1.15662         2.21144       -0.300131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58778269     iterations=    25 aa     -1.84701         1.13297        0.900525E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77729706     iterations=     8 aa     -1.14622       -0.341082         1.69342    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77729706     iterations=    11 aa      2.22732        0.271133        0.898749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22026137     iterations=    18 aa      1.40449       -0.866582        -1.11709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81189913     iterations=     9 aa      1.78519        0.304870        -1.16389    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77729706     iterations=    13 aa     0.846804        -1.99091       -0.608288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58778269     iterations=     7 aa     0.263027        -1.03627        -1.39564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91003707     iterations=     8 aa     0.691968        0.868424        -2.00144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44613833     iterations=    12 aa      1.18762        0.188241E-01    -1.51293    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77729706     iterations=    20 aa      2.21339        0.708938         1.09251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56039073     iterations=    15 aa     0.458360        -1.03539         1.71517    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56039073     iterations=    11 aa     0.234248        -1.04710         1.36419    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09809535     iterations=     7 aa     0.828846        -1.53964       -0.943050E-01
guidesymopt> BEST orientation guidesym value     -20.77729706     for aa      2.179691032       -0.1359230095        0.6974904366     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8081520     RMS=    0.6098553057E-02
guidesymcheck> mean and sd:         0.4404528430        0.3752082454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7990037368        1.7990037368       -3.4532100347
guidesymcheck> mean and sd:         0.4604095151        0.4150844126 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7126235224        2.0696651005       -3.3650693226
      45        1.9668804029        3.7658841397       -3.4532100347
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59583 E=     -120.4382595956 steps=   84 RMS= 0.76744E-02                               t=     3593.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59584 E=     -119.4093542916 steps=   57 RMS= 0.65252E-02                               t=     3593.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59585 E=    -119.551698405403     steps=   67 RMS= 0.71641E-02 Markov E=    -120.808151967892     t=     3593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59586 E=    -120.079124259796     steps=  127 RMS= 0.73494E-02 Markov E=    -120.808151967892     t=     3593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59587 E=    -120.097358900764     steps=  107 RMS= 0.66411E-02 Markov E=    -120.808151967892     t=     3593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59588 E=    -120.075414599737     steps=   69 RMS= 0.72762E-02 Markov E=    -120.808151967892     t=     3593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59589 E=    -120.014430127634     steps=   72 RMS= 0.76440E-02 Markov E=    -120.808151967892     t=     3593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59590 E=    -120.200286658991     steps=   93 RMS= 0.63051E-02 Markov E=    -120.808151967892     t=     3593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59591 E=    -120.808213091846     steps=   70 RMS= 0.68378E-02 Markov E=    -120.808151967892     t=     3593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59592 E=    -120.618955530355     steps=  132 RMS= 0.69912E-02 Markov E=    -120.808213091846     t=     3593.8
guidesymopt> initial guidesym value for identity orientation=    -20.09479939    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44319833    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44648559     iterations=    13 aa    -0.631946         2.30723       -0.693979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09975016     iterations=    13 aa      1.72902         2.63506        0.356632E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09975016     iterations=    11 aa    -0.905857E-02    0.233133E-01   -0.386073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14122739     iterations=    12 aa     0.945067        -2.41825         2.26183    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44648559     iterations=    19 aa    -0.162853        -1.03526        -2.06414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90643644     iterations=    13 aa     0.507476        0.835825        -1.40927    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59435781     iterations=    10 aa     -1.11153        0.774707E-02     1.16516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93243718     iterations=     9 aa      1.67496        -1.85931       -0.238610E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35322654     iterations=     9 aa      2.52890       -0.923069       -0.926086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09975016     iterations=    11 aa    -0.469725E-02    0.250214E-01   -0.756122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11959979     iterations=     9 aa     0.627255        0.315594         1.71572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01748625     iterations=     7 aa     0.358296        -2.88930        0.530210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21530364     iterations=     9 aa      1.49070        -2.14983         1.54707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90643644     iterations=    13 aa    -0.315991E-01    -2.26136       -0.244218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88838006     iterations=     7 aa     0.140017        0.334382         2.52074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21530364     iterations=    13 aa     -2.14105       -0.227800       -0.723122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51231296     iterations=    14 aa     -2.22621        -1.45057         1.27403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44319833     iterations=     9 aa      1.03143       -0.539382        -2.68933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09975016     iterations=    11 aa     0.239563E-01    0.244162E-01    -2.67890    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59435781     iterations=    12 aa      2.04632       -0.595216        0.441185    
guidesymopt> BEST orientation guidesym value     -20.59435781     for aa     -1.111526911        0.7747067157E-02     1.165157207     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6189555     RMS=    0.6991229786E-02
guidesymcheck> mean and sd:         0.5083994953        0.3921163069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4657882062        0.3543734759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7439773423        3.0449516684       -3.5973345483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59593 E=    -119.357792472621     steps=  114 RMS= 0.61881E-02 Markov E=    -120.618955530355     t=     3593.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59594 E=    -120.004213207374     steps=   96 RMS= 0.60325E-02 Markov E=    -120.618955530355     t=     3594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59595 E=    -119.911586876642     steps=  151 RMS= 0.76235E-02 Markov E=    -120.618955530355     t=     3594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59596 E=    -118.817963270190     steps=  113 RMS= 0.78230E-02 Markov E=    -120.618955530355     t=     3594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59597 E=    -119.837601283419     steps=   98 RMS= 0.79976E-02 Markov E=    -120.618955530355     t=     3594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59598 E=    -120.237317796020     steps=   63 RMS= 0.67634E-02 Markov E=    -120.618955530355     t=     3594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59599 E=    -120.618976325338     steps=   60 RMS= 0.67144E-02 Markov E=    -120.618955530355     t=     3594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59600 E=    -119.404738477134     steps=  112 RMS= 0.63214E-02 Markov E=    -120.618976325338     t=     3594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59601 E=    -120.277208332961     steps=   91 RMS= 0.59448E-02 Markov E=    -120.618976325338     t=     3594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59602 E=    -119.291862760630     steps=   90 RMS= 0.75188E-02 Markov E=    -120.618976325338     t=     3594.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59603 E=    -120.070677685870     steps=   72 RMS= 0.71386E-02 Markov E=    -120.618976325338     t=     3594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59604 E=    -120.618547569999     steps=   71 RMS= 0.68363E-02 Markov E=    -120.618976325338     t=     3594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59605 E=    -120.543727493204     steps=   56 RMS= 0.79066E-02 Markov E=    -120.618547569999     t=     3594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59606 E=    -120.779809774770     steps=  106 RMS= 0.76765E-02 Markov E=    -120.618547569999     t=     3594.6
guidesymopt> initial guidesym value for identity orientation=    -20.08470744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13913249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12039522     iterations=    15 aa     0.444447        -2.47661       -0.423252    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25621558     iterations=    19 aa    -0.762864       -0.792520        0.142620    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35683782     iterations=    10 aa      2.08539         1.20679         1.24428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06715750     iterations=    15 aa     -2.47717        -1.54931        0.339111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22615657     iterations=    10 aa     0.280827        -2.28870       -0.624813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93255420     iterations=     9 aa     -1.50025       -0.348090         2.46288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13509739     iterations=    13 aa     -1.29109        0.230887        -2.07173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86278324     iterations=     9 aa    -0.780311         1.21790       -0.458478    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35683782     iterations=    11 aa      1.29288        -1.68681       -0.376250    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12039522     iterations=     8 aa      1.21811        -2.15048       -0.139813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74978658     iterations=     9 aa     0.216987         1.77047         2.60204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95389650     iterations=     8 aa      1.58612         1.17103        -1.23329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99931797     iterations=     9 aa     0.637471E-01    -1.18724       -0.682269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74978658     iterations=    37 aa      1.20600        0.418436E-01    0.288437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13913249     iterations=    10 aa      2.11824         2.24092        0.615010E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26640949     iterations=    15 aa     0.863063        0.912821         2.60119    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.35683782     iterations=    10 aa    -0.864326        -1.32268         2.76205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93255420     iterations=    11 aa     0.771886        -1.88053        0.278207E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04648729     iterations=     9 aa      2.37888       -0.855817       -0.489118E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83078059     iterations=    13 aa     0.312357        -2.20951         1.85707    
guidesymopt> BEST orientation guidesym value     -20.35683782     for aa      1.292879082        -1.686807768       -0.3762503803     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7798098     RMS=    0.7676541940E-02
guidesymcheck> mean and sd:         0.4900158082        0.3926900591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1409252835        2.1409252835       -3.5059356513
guidesymcheck> mean and sd:         0.4914558047        0.3647816121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5865048817        1.8956220547       -3.6178015057
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59607 E=    -118.916493562047     steps=   84 RMS= 0.68708E-02 Markov E=    -120.779809774770     t=     3594.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59608 E=    -120.789819864983     steps=   68 RMS= 0.74879E-02 Markov E=    -120.779809774770     t=     3594.7
guidesymopt> initial guidesym value for identity orientation=    -20.00533287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50767406    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50767406     iterations=    13 aa    -0.230108         2.30972       -0.750818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38314452     iterations=    10 aa     0.615534        0.563118        0.796254E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00637345     iterations=    16 aa     -1.71447        -1.42428        -1.91656    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53265983     iterations=    13 aa    -0.150203        0.935136        -1.01949    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84074842     iterations=    11 aa    -0.805185        -2.62222        0.878430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16738589     iterations=     8 aa      2.31116        0.107835       -0.231733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04079969     iterations=     7 aa      2.42792        -1.14446        0.525047    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51792371     iterations=    17 aa      2.10688         1.19433         1.21940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04079969     iterations=     8 aa    -0.469847        0.352290         1.06409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50767406     iterations=    12 aa      1.94057         2.01996        -1.40817    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38314452     iterations=     8 aa      1.02669        -2.46455         1.12851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80134704     iterations=    11 aa      2.62654        0.103905        0.664313E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87239605     iterations=    14 aa      1.31447         1.62849        -2.17262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04809633     iterations=     9 aa    -0.577837        0.898531        0.358090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81096693     iterations=    13 aa    -0.829213        -2.63213        0.377575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11641276     iterations=     9 aa     -2.32251        -1.84137        0.388134    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23454109     iterations=     7 aa     0.106258         1.21090         1.25061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16738589     iterations=     7 aa     0.219875        -1.19595         2.71500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81096693     iterations=     6 aa     -1.06929        -2.52473        0.325960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43668695     iterations=    11 aa      1.42568        -1.40386       -0.689020E-02
guidesymopt> BEST orientation guidesym value     -20.53265983     for aa    -0.1502026405        0.9351363320        -1.019492607     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7898199     RMS=    0.7487877359E-02
guidesymcheck> mean and sd:         0.4731135402        0.3049546387 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4899359913        0.3525137394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9343213606        2.2405504643       -3.5010001569
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59609 E=    -119.046908874080     steps=   74 RMS= 0.63170E-02 Markov E=    -120.789819864983     t=     3594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59610 E=    -118.614660254606     steps=  106 RMS= 0.68885E-02 Markov E=    -120.789819864983     t=     3594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59611 E=    -120.768924033904     steps=   96 RMS= 0.77857E-02 Markov E=    -120.789819864983     t=     3594.9
guidesymopt> initial guidesym value for identity orientation=    -19.97748650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57116251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33685035     iterations=    22 aa     0.264437         2.13318        0.830829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27573303     iterations=    11 aa    -0.885784         1.56977        0.839818    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57116251     iterations=     8 aa      1.53753        -2.16783         1.38612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82343207     iterations=    12 aa    -0.461031        0.345962         2.60338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14925292     iterations=    12 aa     0.259588       -0.128972        0.369021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52385253     iterations=    19 aa     0.313059       -0.869994       -0.755957    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59579933     iterations=    13 aa    -0.601195        0.787402       -0.457295E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12827898     iterations=     6 aa     -1.68938        0.383372         2.03487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12410082     iterations=    13 aa      1.47164         1.06225        -2.29410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57116251     iterations=    15 aa     0.918477        -2.32433         1.21743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14925292     iterations=    15 aa     -2.31077         1.67404        0.826669E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52385253     iterations=    24 aa     -2.11562        -1.83245         1.35236    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57116251     iterations=    20 aa     0.299516        0.964451        0.913727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54273098     iterations=    12 aa      2.15764        0.437281         1.02571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06505224     iterations=     8 aa     0.493399E-01   -0.237575       -0.232263E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16678344     iterations=    17 aa     -2.03037         2.01753         1.17347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93459602     iterations=    13 aa    -0.503988        -1.81326         1.15144    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62444243     iterations=    14 aa      2.42168        0.272229        0.942676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57116251     iterations=    11 aa     0.142893E-01     1.07106         1.43531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88287966     iterations=    10 aa     -1.53705        0.726497         2.11022    
guidesymopt> BEST orientation guidesym value     -20.62444243     for aa      2.421678586        0.2722287588        0.9426764647     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7689240     RMS=    0.7785656704E-02
guidesymcheck> mean and sd:         0.4646215637        0.3428364908 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.5143622631        1.5143622631       -3.4636485132
      12        1.8286310756        1.8286310756       -3.5793010053
guidesymcheck> suggest replacing atom       12 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59612 E=     -119.5718037444 steps=   73 RMS= 0.78245E-02                               t=     3595.0
guidesymcheck> suggest replacing atom       41 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59613 E=     -120.0212819876 steps=   93 RMS= 0.73397E-02                               t=     3595.0
guidesymcheck> mean and sd:         0.4616133624        0.3035204428 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59614 E=    -119.566567149827     steps=   69 RMS= 0.53723E-02 Markov E=    -120.768924033904     t=     3595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59615 E=    -118.785079651893     steps=  127 RMS= 0.67327E-02 Markov E=    -120.768924033904     t=     3595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59616 E=    -118.774010246101     steps=  169 RMS= 0.78366E-02 Markov E=    -120.768924033904     t=     3595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59617 E=    -119.275681152957     steps=   85 RMS= 0.63999E-02 Markov E=    -120.768924033904     t=     3595.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59618 E=    -120.426580230182     steps=   87 RMS= 0.74490E-02 Markov E=    -120.768924033904     t=     3595.3
guidesymopt> initial guidesym value for identity orientation=    -20.02645151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41903195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00527202     iterations=    13 aa    -0.992519        -1.15007       -0.682202E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11929592     iterations=    12 aa      1.30643        -2.86859       -0.108626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06861531     iterations=    10 aa    -0.712548        0.797880        -2.87403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93567986     iterations=    18 aa    -0.774285        -1.92427         2.22864    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73175900     iterations=    14 aa    -0.615962        0.767467       -0.429823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38575642     iterations=     9 aa     -2.60867        0.396987        0.745000    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73175900     iterations=    10 aa    -0.692435        0.690728       -0.227207    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34344472     iterations=    10 aa     -2.11236        0.247655         1.37336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44704683     iterations=     7 aa     0.553575       -0.791797       -0.355090    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73175900     iterations=    11 aa    -0.827675        0.519572        0.183863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44704683     iterations=    16 aa     -1.77597         1.27428        0.165216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06861531     iterations=    12 aa     0.293052       -0.862640         2.29134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11929592     iterations=    13 aa     -3.19479       -0.199542        0.578432E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28529742     iterations=    17 aa     -1.21548         1.38239         1.13341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12332268     iterations=     9 aa    -0.647434        -1.94045         1.93998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44704683     iterations=    27 aa    -0.486418         2.20639       -0.650755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28529742     iterations=     8 aa      1.37539       -0.954974         1.62407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28529742     iterations=     9 aa     -2.10326        0.199694        -2.40370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28529742     iterations=    10 aa     -1.74193       -0.479325        -1.94993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44704683     iterations=    10 aa     -1.28134         1.77372       -0.200944    
guidesymopt> BEST orientation guidesym value     -20.73175900     for aa    -0.6159620308        0.7674666383       -0.4298234959     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4265802     RMS=    0.7448988864E-02
guidesymcheck> mean and sd:         0.4142109609        0.2804137380 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5545988819        1.5545988819       -3.1057231775
guidesymcheck> mean and sd:         0.4319921746        0.3180581310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7262799262        3.2808788081       -3.1057231775
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59619 E=    -119.674286753053     steps=   81 RMS= 0.59366E-02 Markov E=    -120.426580230182     t=     3595.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59620 E=    -119.112797627623     steps=   78 RMS= 0.78846E-02 Markov E=    -120.426580230182     t=     3595.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59621 E=    -120.493244750734     steps=  104 RMS= 0.76465E-02 Markov E=    -120.426580230182     t=     3595.5
guidesymopt> initial guidesym value for identity orientation=    -20.30154718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34037833    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44186476     iterations=    11 aa     -2.07729        0.433222         1.24653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33822885     iterations=     6 aa     -1.57640       -0.424558         2.40793    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94614471     iterations=     6 aa    -0.937200        -1.20881        0.507765E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55223980     iterations=     8 aa     -2.12755       -0.747475E-01    0.949578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44186476     iterations=    16 aa     0.404123        -1.17731       -0.128057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45701805     iterations=    15 aa    -0.832368E-01     2.17419         1.34816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34037833     iterations=    18 aa     0.452549         3.08690        0.442221E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33822885     iterations=     7 aa     0.355329        -1.93815       -0.291091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27958593     iterations=     9 aa     0.956571         2.33211       -0.248377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95993257     iterations=    15 aa     -2.04638       -0.821284        0.560190    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59155707     iterations=    18 aa     -2.28848        0.609450        -1.27742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22933010     iterations=    12 aa     -1.37147        -1.33271         1.36418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21419484     iterations=    11 aa    -0.339588       -0.441531        -2.57426    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80427904     iterations=    16 aa     0.110786         1.17586        -1.80093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17818670     iterations=    15 aa     -1.68439       -0.386773       -0.366363    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80427904     iterations=    21 aa     -1.11164       -0.220587         1.56031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21419484     iterations=    15 aa     0.230500       -0.342208       -0.124034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32108223     iterations=    16 aa     0.618064         2.38287         1.03290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27958593     iterations=    13 aa      1.45107         2.10287       -0.417836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32108223     iterations=    15 aa      2.23502       -0.454339       -0.542978    
guidesymopt> BEST orientation guidesym value     -20.80427904     for aa     -1.111642066       -0.2205873283         1.560307700     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4932448     RMS=    0.7646475394E-02
guidesymcheck> mean and sd:         0.4600454620        0.3391659464 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4703549543        0.3873190989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9259275350        2.5534427394       -3.6460724978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59622 E=    -119.181732481609     steps=  147 RMS= 0.71027E-02 Markov E=    -120.493244750734     t=     3595.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59623 E=    -119.759276743839     steps=  107 RMS= 0.67892E-02 Markov E=    -120.493244750734     t=     3595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59624 E=    -118.931838503757     steps=  105 RMS= 0.68507E-02 Markov E=    -120.493244750734     t=     3595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59625 E=    -120.492366702242     steps=   53 RMS= 0.78953E-02 Markov E=    -120.493244750734     t=     3595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59626 E=    -119.921477991260     steps=  135 RMS= 0.70698E-02 Markov E=    -120.492366702242     t=     3595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59627 E=    -119.193771458390     steps=   99 RMS= 0.69947E-02 Markov E=    -120.492366702242     t=     3595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59628 E=    -120.974237844829     steps=  103 RMS= 0.78455E-02 Markov E=    -120.492366702242     t=     3596.0
guidesymopt> initial guidesym value for identity orientation=    -20.23864746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62357255    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32171884     iterations=     9 aa     -1.68345         2.47768       -0.339203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32770141     iterations=     7 aa     -1.89762       -0.151419        0.146632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52410124     iterations=    11 aa     -1.03860       -0.753741        -2.83219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56920061     iterations=     7 aa     -1.30520       -0.888147E-01    -1.87199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56920061     iterations=    25 aa     -2.18578         1.37169         1.56364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58582490     iterations=     8 aa    -0.520039       -0.670407        -1.98495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39152020     iterations=    16 aa     -1.62703        0.305749       -0.298180    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62357255     iterations=    20 aa     -1.86068        -1.09742       -0.358615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30309506     iterations=     7 aa     0.908726E-01   -0.966090E-01     2.48890    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62357255     iterations=     8 aa     0.598582        0.806374        0.167753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44767150     iterations=    28 aa      2.45356        0.855274         1.73536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49153775     iterations=     8 aa     -2.57320        -1.54563        0.657054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36072178     iterations=     9 aa     0.108639         1.53807       -0.151310    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73291647     iterations=    12 aa     0.209880        -1.20613        -1.27123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52410124     iterations=    12 aa     0.133974         2.38516       -0.668846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48152607     iterations=    18 aa     0.682851        0.336044        -1.03854    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92575790     iterations=     7 aa      2.10638       -0.383972        0.504322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44767150     iterations=    21 aa    -0.459362         1.08498        0.877394E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32171884     iterations=    17 aa     0.225320        0.148188        0.992671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39021283     iterations=     8 aa    -0.387963       -0.598431         2.70031    
guidesymopt> BEST orientation guidesym value     -20.92575790     for aa      2.106384543       -0.3839717527        0.5043223076     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9742378     RMS=    0.7845519248E-02
guidesymcheck> mean and sd:         0.4772049627        0.4777600352 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.1846669248        2.1846669248       -3.4378359922
      12        2.4218764855        2.4218764855       -3.7605174426
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59629 E=     -119.8549109779 steps=   78 RMS= 0.61351E-02                               t=     3596.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59630 E=     -120.7210494502 steps=   50 RMS= 0.66115E-02                               t=     3596.1
guidesymcheck> mean and sd:         0.4420501784        0.3763237679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6615156685        3.8461825934       -3.1104135291
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59631 E=    -119.916081020972     steps=   74 RMS= 0.71335E-02 Markov E=    -120.974237844829     t=     3596.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59632 E=    -120.643813671761     steps=   74 RMS= 0.54626E-02 Markov E=    -120.974237844829     t=     3596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59633 E=    -118.897707094376     steps=  136 RMS= 0.69384E-02 Markov E=    -120.974237844829     t=     3596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59634 E=    -120.974243359278     steps=   77 RMS= 0.73340E-02 Markov E=    -120.974237844829     t=     3596.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59635 E=    -120.974385711664     steps=  118 RMS= 0.51803E-02 Markov E=    -120.974243359278     t=     3596.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59636 E=    -119.022860266780     steps=  123 RMS= 0.60876E-02 Markov E=    -120.974385711664     t=     3596.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59637 E=    -120.972736017757     steps=  113 RMS= 0.76426E-02 Markov E=    -120.974385711664     t=     3596.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59638 E=    -120.700769624999     steps=   68 RMS= 0.49248E-02 Markov E=    -120.972736017757     t=     3596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59639 E=    -120.736403635305     steps=   97 RMS= 0.70029E-02 Markov E=    -120.972736017757     t=     3596.6
guidesymopt> initial guidesym value for identity orientation=    -19.76995739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07263605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08000354     iterations=    11 aa      1.12627       -0.373612        -1.94553    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21583401     iterations=    17 aa     0.960524        -2.06521       -0.592999    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62526228     iterations=    12 aa    -0.257018        -1.24876       -0.260645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08000354     iterations=    16 aa     0.743527        -2.34090         1.18822    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.21583401     iterations=    17 aa    -0.140721        -2.45668        -1.06440    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.21583401     iterations=    12 aa      2.30781        0.437996        0.828336    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.22891083     iterations=    18 aa      1.11346         2.33241        -1.24650    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.22891083     iterations=    14 aa    -0.168706E-01    -1.04678        -1.53637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97671506     iterations=    12 aa     -2.62550         1.31370       -0.263808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82321944     iterations=     8 aa    -0.762456        0.557369        -1.25623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75972474     iterations=     8 aa      1.10851         1.39928         1.69299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75972474     iterations=     8 aa     0.806393         1.76946         2.01825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91398777     iterations=     8 aa     -1.59590       -0.948247        -1.53099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75009361     iterations=    13 aa      1.57634         1.47360         1.26678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62526228     iterations=    11 aa      1.18420         1.55550       -0.812693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64367087     iterations=    10 aa     0.805449        -1.95643         1.94620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75972474     iterations=    11 aa    -0.741810        -2.01451         1.98708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67875050     iterations=    13 aa      1.79232        0.215335         1.58466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07263605     iterations=    15 aa    -0.530662        0.935417         2.19638    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75972474     iterations=    14 aa     -1.47082        0.753459       -0.426799    
guidesymopt> BEST orientation guidesym value     -20.22891083     for aa      1.113463680         2.332412424        -1.246500360     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7364036     RMS=    0.7002939605E-02
guidesymcheck> mean and sd:         0.5042073151        0.3762192396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.9861017919        1.9861017919       -3.4978705905
guidesymcheck> mean and sd:         0.4994105784        0.3925109008 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.2799791534        3.2501469289       -3.3043641168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59640 E=    -120.048668753441     steps=  120 RMS= 0.78235E-02 Markov E=    -120.736403635305     t=     3596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59641 E=    -119.924224795850     steps=   67 RMS= 0.67743E-02 Markov E=    -120.736403635305     t=     3596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59642 E=    -120.578336142166     steps=   75 RMS= 0.72872E-02 Markov E=    -120.736403635305     t=     3596.8
guidesymopt> initial guidesym value for identity orientation=    -19.93067350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32474163    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32474163     iterations=     9 aa      1.11056       -0.390262        0.744734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76635017     iterations=    11 aa      2.38978         1.08156       -0.856831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13478749     iterations=     7 aa     -1.97933        -1.67910       -0.486044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05903848     iterations=     7 aa     -1.98719         2.33545        0.105264    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57397611     iterations=    12 aa    -0.592738        -3.22171         1.39459    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21438391     iterations=    23 aa    -0.386177         1.06968       -0.717095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21438391     iterations=    15 aa      2.22784        0.805340         1.35156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07945502     iterations=    11 aa     0.326425       -0.326946        -2.39375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04335112     iterations=    10 aa     0.590604        0.826252        -1.58738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03947341     iterations=     6 aa      1.77658        0.671166       -0.371867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31089273     iterations=     9 aa    -0.155674       -0.962380        0.737029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13289762     iterations=     9 aa    -0.214878        0.715289        -1.09311    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21438391     iterations=    18 aa      2.24033        0.584619         1.26421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84800433     iterations=    10 aa      1.30380         1.38712       -0.638119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90207524     iterations=    12 aa      1.64335       -0.330879       -0.705550E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05903848     iterations=    14 aa    -0.796028E-01   -0.768458E-01    -1.51048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31089273     iterations=    10 aa    -0.229530         2.27898        0.723309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05903848     iterations=     9 aa      1.13737        -3.02652       -0.642447E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13478749     iterations=    18 aa    -0.965512        -2.33342       -0.119988    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95782523     iterations=    12 aa     -1.91922        0.199031        0.122654    
guidesymopt> BEST orientation guidesym value     -20.57397611     for aa    -0.5927375678        -3.221709049         1.394589448     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5783361     RMS=    0.7287230862E-02
guidesymcheck> mean and sd:         0.5206475414        0.4924187984 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.3884584210        2.3884584210       -3.4661705770
      12        2.4657433945        2.4657433945       -3.5912166379
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59643 E=     -119.6389927549 steps=   45 RMS= 0.69273E-02                               t=     3596.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59644 E=     -120.7606199661 steps=   62 RMS= 0.75945E-02                               t=     3596.9
guidesymcheck> mean and sd:         0.4867560123        0.4026171730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.9025830833        2.0328186918       -3.5372535923
guidesymcheck> new minimum improves the energy from     -120.5783361     to     -120.7606200    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59645 E=    -120.709480212119     steps=   72 RMS= 0.60073E-02 Markov E=    -120.760619966116     t=     3596.9
guidesymopt> initial guidesym value for identity orientation=    -19.85206100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68873675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85529035     iterations=    15 aa    -0.578886       -0.217148       -0.965956    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68873675     iterations=     8 aa    -0.612642        -1.09203        -2.51449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28484479     iterations=     8 aa    -0.544610        0.802401       -0.568831    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68873675     iterations=    11 aa      1.00918        0.557882         2.19722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41139667     iterations=    17 aa     -1.20109        -1.94813        0.222885    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68873675     iterations=    12 aa     -1.14513         1.94537       -0.370710    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31001765     iterations=     8 aa     0.688827        0.888965        -2.92698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18916158     iterations=    14 aa    -0.501557        0.604726         1.95460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28484479     iterations=    12 aa     0.238362        -2.32252       -0.869222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33662998     iterations=     8 aa      2.46261       -0.834039        -1.33305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33662998     iterations=    16 aa      2.10913        0.821436       -0.708784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00285166     iterations=    11 aa     0.208733        -2.27448         2.06029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28484479     iterations=    13 aa      1.75492        -1.30397        0.304720E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28484479     iterations=    11 aa     -1.05822       -0.418796         1.89894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31001765     iterations=    14 aa      2.49801       -0.116829E-01    0.586764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98836300     iterations=    13 aa     -2.00584         2.22965       -0.467927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41139667     iterations=     6 aa     0.278698        0.846123        0.837183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71603124     iterations=     7 aa     -2.60283        -1.42282       -0.534356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88142714     iterations=     7 aa     0.285340        -1.22418         2.47094    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68873675     iterations=     5 aa     0.976585        0.752463         2.45943    
guidesymopt> BEST orientation guidesym value     -20.68873675     for aa    -0.6126419658        -1.092034781        -2.514491953     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7094802     RMS=    0.6007281513E-02
guidesymcheck> mean and sd:         0.4536966509        0.3455037967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5089065626        1.5089065626       -3.6745789616
guidesymcheck> mean and sd:         0.4971741564        0.4234777831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0976245895        2.2226121275       -3.4925971753
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59646 E=    -120.727810226110     steps=   67 RMS= 0.59080E-02 Markov E=    -120.709480212119     t=     3597.0
guidesymopt> initial guidesym value for identity orientation=    -19.87813777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71315830    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30082038     iterations=    11 aa    -0.291689        0.972727        -1.10746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30082038     iterations=     9 aa     0.469231         1.16104        -2.30613    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71315830     iterations=    13 aa     0.226421       -0.945278        -1.16501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30082038     iterations=    14 aa      2.06970         1.58677         1.31712    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71315830     iterations=    19 aa     -1.72130         1.41599        0.198843E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91133800     iterations=    12 aa     0.322233        -3.45530       -0.788111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30082038     iterations=    15 aa     -1.05771       -0.536801         2.07865    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43734387     iterations=    14 aa    -0.308642        -2.34683        0.638623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86200470     iterations=    11 aa     0.437086        0.156632E-01    0.994669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30082038     iterations=     7 aa     0.432286         1.15967        -2.25959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12247591     iterations=    15 aa    -0.231920         1.22627         1.11952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90110808     iterations=     9 aa     0.519685        -1.51272         1.00757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90369304     iterations=     7 aa    -0.546778        0.720168        0.727883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20390178     iterations=     7 aa     -2.85419        0.423000       -0.956533    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90766752     iterations=     9 aa    -0.719497         1.05632        -2.53424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95000335     iterations=     9 aa     -1.79077        -1.11849        -1.72631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95000335     iterations=    11 aa      2.18178        0.277689E-01     1.83241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33970522     iterations=     9 aa      2.39441        -1.25834        -1.43195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30082038     iterations=    13 aa     -1.03507       -0.198529E-01     1.27617    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71315830     iterations=     9 aa     -2.34818       -0.484660E-01    0.766571    
guidesymopt> BEST orientation guidesym value     -20.71315830     for aa     0.2264214955       -0.9452779237        -1.165009120     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7278102     RMS=    0.5908024795E-02
guidesymcheck> mean and sd:         0.4486324013        0.3386488331 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5851817236        1.5851817236       -3.6524026744
guidesymcheck> mean and sd:         0.4960446766        0.4255533806 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.0552753545        2.1779052298       -3.4674387077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59647 E=    -120.506744560746     steps=  120 RMS= 0.57475E-02 Markov E=    -120.727810226110     t=     3597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59648 E=    -120.574527571939     steps=   77 RMS= 0.58585E-02 Markov E=    -120.727810226110     t=     3597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59649 E=    -119.784528318593     steps=   60 RMS= 0.73782E-02 Markov E=    -120.727810226110     t=     3597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59650 E=    -120.206172612379     steps=   78 RMS= 0.60005E-02 Markov E=    -120.727810226110     t=     3597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59651 E=    -119.869614618960     steps=   68 RMS= 0.71356E-02 Markov E=    -120.727810226110     t=     3597.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59652 E=    -120.409010421726     steps=   79 RMS= 0.50997E-02 Markov E=    -120.727810226110     t=     3597.3
guidesymopt> initial guidesym value for identity orientation=    -19.85994495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17801935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94433894     iterations=    14 aa      1.61698       -0.552332       -0.260855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68743750     iterations=     8 aa     -1.31306       -0.528611        -1.64670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84697491     iterations=    17 aa     -1.57013       -0.884604        0.543557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06398625     iterations=     7 aa     0.734255        0.268901         2.59926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87804498     iterations=    13 aa     0.470673E-01   -0.888550E-01     1.15505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77021027     iterations=    12 aa      1.71306       -0.361503         1.93730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16035098     iterations=    10 aa     -1.21610        0.197945        -2.00812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84697491     iterations=     9 aa     0.551017        -1.75634        -2.21705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91684364     iterations=    10 aa    -0.921865        -2.74496        0.388160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79798267     iterations=    10 aa     -1.95545        0.875550E-01     1.73517    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70233271     iterations=     7 aa      1.30178         2.10819         1.09295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91684364     iterations=    15 aa     -2.71178       -0.690426       -0.585830E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.28268644     iterations=    13 aa    -0.695248E-01     2.43979       -0.937739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16035098     iterations=     9 aa     -1.25475        0.582758        -2.46704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77021027     iterations=     9 aa     -2.36661       -0.324571         2.02718    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.48763026     iterations=    12 aa    -0.797234        0.963341         2.65487    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16273280     iterations=    10 aa      3.06908       -0.406446         1.01245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91652719     iterations=    10 aa    -0.604543        0.497479        -2.73022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16273280     iterations=    16 aa     -1.69698        -1.88103       -0.342275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03523942     iterations=    13 aa    -0.884697        0.687077        -2.01108    
guidesymopt> BEST orientation guidesym value     -20.48763026     for aa    -0.7972341184        0.9633410808         2.654872195     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4090104     RMS=    0.5099667696E-02
guidesymcheck> mean and sd:         0.4672730308        0.3836525863 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7776208114        1.7776208114       -3.2949788919
      52        2.1468200943        2.1468200943       -3.5200580779
guidesymcheck> suggest replacing atom       52 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59653 E=     -120.4559506135 steps=   64 RMS= 0.71261E-02                               t=     3597.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59654 E=     -118.7063360942 steps=   70 RMS= 0.70514E-02                               t=     3597.4
guidesymcheck> mean and sd:         0.4602688129        0.3279074357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6020086895        1.7798611076       -3.2293451638
guidesymcheck> new minimum improves the energy from     -120.4090104     to     -120.4559506    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59655 E=    -119.630765204263     steps=  107 RMS= 0.45985E-02 Markov E=    -120.455950613523     t=     3597.5
guidesymopt> initial guidesym value for identity orientation=    -20.04671668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34530645    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35439062     iterations=    10 aa      1.46889         1.13172        0.308860    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66621965     iterations=     7 aa     -1.25053        -1.83221        0.180362    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23855043     iterations=     7 aa     0.751247        -1.52064        -2.50612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43819779     iterations=    15 aa    -0.891083        0.594950        0.408472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33225791     iterations=    10 aa     0.722424        -2.39684       -0.349454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00292598     iterations=     7 aa    -0.190954         1.41855        -2.65415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90181544     iterations=     8 aa    -0.133368        -2.06190        0.193716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96442838     iterations=    11 aa     0.425333        -1.64272        0.934712E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84875799     iterations=    11 aa    -0.139236        -2.99360       -0.743196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42522921     iterations=     9 aa    -0.937613        0.273990        0.735742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43819779     iterations=    11 aa    -0.744930        -2.23843        -1.22158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90181544     iterations=     8 aa      1.12320        0.512299        -1.63839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34094287     iterations=    13 aa      1.57346        0.819811        -1.27672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89072796     iterations=     9 aa      1.49554         1.00972         1.49409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44656640     iterations=    10 aa     0.747150       -0.812517       -0.171049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95243477     iterations=     9 aa     0.199324        -1.92097        -1.93801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42522921     iterations=    10 aa     0.815269        -2.09651       -0.573154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00292598     iterations=     9 aa      2.05934        0.683108        0.297874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14694140     iterations=     9 aa    -0.343005       -0.448676        0.423090E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51919666     iterations=     7 aa     -2.36333       -0.313318        0.888875    
guidesymopt> BEST orientation guidesym value     -20.66621965     for aa     -1.250529351        -1.832212018        0.1803617082     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4559506     RMS=    0.4598519669E-02
guidesymcheck> mean and sd:         0.4694371641        0.3464759122 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694015351        0.3402160130 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59656 E=    -120.455540100711     steps=   65 RMS= 0.72093E-02 Markov E=    -120.455950613523     t=     3597.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59657 E=    -118.808691193760     steps=  103 RMS= 0.59438E-02 Markov E=    -120.455540100711     t=     3597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59658 E=    -119.086318413023     steps=   84 RMS= 0.77315E-02 Markov E=    -120.455540100711     t=     3597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59659 E=    -118.927882499182     steps=  110 RMS= 0.68916E-02 Markov E=    -120.455540100711     t=     3597.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59660 E=    -120.401868250211     steps=   75 RMS= 0.71996E-02 Markov E=    -120.455540100711     t=     3597.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.93189799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20784863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11705674     iterations=     9 aa     -1.53560         1.01237         1.63698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56707214     iterations=     9 aa      1.05687       -0.218958         2.21110    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38784284     iterations=    13 aa     0.153978         2.44626       -0.976948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76471070     iterations=    12 aa    -0.534833        -2.75073       -0.456320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84239833     iterations=    12 aa      1.54593       -0.846638        -1.12132    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41149422     iterations=     8 aa     0.965449        -2.36462         1.13375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95151997     iterations=     8 aa      2.11351       -0.236216        -1.67596    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41149422     iterations=    11 aa     0.670163        0.602830       -0.117378    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20784863     iterations=    16 aa     -1.90334        -1.76722         1.67962    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41149422     iterations=    14 aa      1.03078       -0.685499        -2.51464    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79151905     iterations=     7 aa     0.369650         2.09510        -2.23824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71263359     iterations=    10 aa    -0.907188         1.84759        0.515530    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41149422     iterations=     9 aa     -2.35636         1.07076        -1.17626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38784284     iterations=    16 aa     0.451180       -0.808177       -0.729118    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41936831     iterations=    13 aa    -0.567900       -0.849121        0.158181    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.41936831     iterations=    10 aa     0.584680         2.07757        0.472440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82393645     iterations=    16 aa    -0.141312         1.57058       -0.432316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95151997     iterations=    19 aa     -1.42578         1.54945         1.64000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11886552     iterations=     6 aa      1.87077        -1.09363        -1.46130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32880315     iterations=    14 aa      1.42645         2.57946         1.41370    
guidesymopt> BEST orientation guidesym value     -20.41936831     for aa    -0.5679003770       -0.8491207444        0.1581809037     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4018683     RMS=    0.7199614294E-02
guidesymcheck> mean and sd:         0.4594925718        0.3334083483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4760544925        0.3761934398 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59661 E=    -120.467372171984     steps=  122 RMS= 0.55077E-02 Markov E=    -120.401868250211     t=     3597.9
guidesymopt> initial guidesym value for identity orientation=    -20.05071043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54442774    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08338166     iterations=     7 aa    -0.315315        -1.02127        -1.66107    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54442774     iterations=    21 aa      2.27762        0.886469         1.22849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32583071     iterations=    10 aa     -1.45866       -0.900256        0.791469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79284642     iterations=    11 aa      1.33137        0.146025        -2.23264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05209686     iterations=    13 aa     0.974755        0.476247        0.320657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06584284     iterations=    11 aa      2.91249        -1.28157       -0.784090E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06584284     iterations=    20 aa     0.407396E-01    0.342990E-01     2.47091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96384662     iterations=     9 aa     -1.40513         2.45588        0.835342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06584284     iterations=     6 aa      2.18016        -2.31592        0.178719E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50581435     iterations=    15 aa     -2.40461        0.108852       -0.934618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50581435     iterations=    15 aa    -0.178712        -2.30659        0.683709    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54442774     iterations=    11 aa    -0.899387        0.485633        0.501244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32751201     iterations=     8 aa     -2.39271       -0.268883E-01    0.585918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30584199     iterations=    15 aa    -0.538910         1.18670       -0.740101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27193203     iterations=    19 aa     -2.18246        -1.28118         1.25342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89031987     iterations=    10 aa    -0.652692         2.96596         1.06103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42115362     iterations=    17 aa      1.22616        -1.01007         1.86166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50581435     iterations=    18 aa    -0.543985         3.43499        -1.32112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32751201     iterations=    27 aa     -1.49089         1.79715       -0.298410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93792675     iterations=     8 aa    -0.191904        0.475915E-01    -1.22219    
guidesymopt> BEST orientation guidesym value     -20.54442774     for aa    -0.8993873462        0.4856330350        0.5012442994     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4673722     RMS=    0.5507734536E-02
guidesymcheck> mean and sd:         0.4900546802        0.3681895465 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6927958351        1.6927958351       -3.5310189250
guidesymcheck> mean and sd:         0.5069364665        0.3916333939 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.7096368236        1.8932377113       -3.6913070409
      12        1.9315925260        3.2882499573       -3.5100632068
guidesymcheck> suggest replacing atom       12 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59662 E=     -119.4605186161 steps=   60 RMS= 0.67866E-02                               t=     3597.9
guidesymcheck> suggest replacing atom       61 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59663 E=     -119.6387951774 steps=  105 RMS= 0.74008E-02                               t=     3598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59664 E=    -119.400256323156     steps=  109 RMS= 0.61658E-02 Markov E=    -120.467372171984     t=     3598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59665 E=    -119.901377428887     steps=   90 RMS= 0.70000E-02 Markov E=    -120.467372171984     t=     3598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59666 E=    -120.277115130969     steps=   61 RMS= 0.78263E-02 Markov E=    -120.467372171984     t=     3598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59667 E=    -119.949346094608     steps=  114 RMS= 0.65976E-02 Markov E=    -120.467372171984     t=     3598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59668 E=    -119.427367203956     steps=  112 RMS= 0.56911E-02 Markov E=    -120.467372171984     t=     3598.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59669 E=    -120.469470017104     steps=   81 RMS= 0.78653E-02 Markov E=    -120.467372171984     t=     3598.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59670 E=    -118.838467418061     steps=  146 RMS= 0.75248E-02 Markov E=    -120.469470017104     t=     3598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59671 E=    -119.447935510171     steps=   96 RMS= 0.51904E-02 Markov E=    -120.469470017104     t=     3598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59672 E=    -119.666595454688     steps=   88 RMS= 0.68280E-02 Markov E=    -120.469470017104     t=     3598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59673 E=    -119.149639685888     steps=   81 RMS= 0.66818E-02 Markov E=    -120.469470017104     t=     3598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59674 E=    -119.572256739248     steps=   62 RMS= 0.77319E-02 Markov E=    -120.469470017104     t=     3598.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59675 E=    -119.705650793056     steps=  114 RMS= 0.79154E-02 Markov E=    -120.469470017104     t=     3598.7
guidesymopt> initial guidesym value for identity orientation=    -20.39099670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76633779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18073181     iterations=     7 aa    -0.482198         1.56438         1.57949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11992605     iterations=     8 aa     -1.46572        -1.65616         2.07442    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88203491     iterations=    20 aa      2.11275        0.698654       -0.550090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76633779     iterations=    17 aa      1.72109         2.01987        -1.53925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86178647     iterations=    14 aa      1.03529       -0.499688        -2.27686    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88203491     iterations=    10 aa      1.87929        -2.14840        -1.49928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73564307     iterations=    13 aa    -0.238219        0.863482        -1.04237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78609959     iterations=    10 aa     -1.12466       -0.217409         1.58846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16326550     iterations=     8 aa     0.691771       -0.462802         1.59414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73564307     iterations=     8 aa    -0.177432        0.890784        -1.17732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86178647     iterations=     7 aa     0.788766        0.439626       -0.529490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53600107     iterations=    18 aa     0.880665         1.16848        -1.58853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61193692     iterations=    11 aa      1.46467       -0.313134       -0.339795    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61193692     iterations=     7 aa     -1.31369        -1.19928         1.10461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78609959     iterations=    12 aa      1.97829       -0.833738        0.340003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86178647     iterations=     9 aa    -0.122748         1.00832         1.66432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42573305     iterations=     8 aa     0.999415E-02   -0.506994E-01    -1.35618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76633779     iterations=    12 aa    -0.384390        -1.21623        -1.95226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76633779     iterations=     9 aa     0.479496         2.27724        -1.13833    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88203491     iterations=    13 aa    -0.451699       -0.873103        0.526074    
guidesymopt> BEST orientation guidesym value     -20.88203491     for aa    -0.4516991226       -0.8731026133        0.5260735780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7056508     RMS=    0.7915412344E-02
guidesymcheck> mean and sd:         0.4659226632        0.3397027594 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5055758805        1.5055758805       -3.4491485657
guidesymcheck> mean and sd:         0.4581168209        0.3338459409 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.4752469924        1.4756269384       -3.6978431182
      23        1.5059667251        1.6386761365       -3.5408007657
guidesymcheck> suggest replacing atom       23 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59676 E=     -118.6996715514 steps=   53 RMS= 0.70308E-02                               t=     3598.7
guidesymcheck> suggest replacing atom       52 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59677 E=     -118.8957926058 steps=   87 RMS= 0.77857E-02                               t=     3598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59678 E=    -118.646453542886     steps=  110 RMS= 0.64769E-02 Markov E=    -119.705650793056     t=     3598.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59679 E=    -119.401056551678     steps=   83 RMS= 0.71765E-02 Markov E=    -119.705650793056     t=     3598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59680 E=    -120.367469675380     steps=   80 RMS= 0.69543E-02 Markov E=    -119.705650793056     t=     3598.9
guidesymopt> initial guidesym value for identity orientation=    -20.38435037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20929359    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16317402     iterations=    13 aa     -1.88841       -0.996622        -1.37616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70505266     iterations=     6 aa     0.733963E-01     2.31372        -2.10391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90999252     iterations=    14 aa     0.959121       -0.250188         1.06249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54741639     iterations=    10 aa     0.408782        -1.56159        -2.22949    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20929359     iterations=     8 aa      2.20476        -1.43430        -1.32202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38030050     iterations=    14 aa     -1.33718       -0.303053         2.39131    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48723963     iterations=     9 aa      2.49126         1.37020       -0.170102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79501539     iterations=    13 aa     -1.12139        0.323601        0.785632    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70505266     iterations=    10 aa    -0.895987        -1.77243         1.64354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48723963     iterations=     9 aa     -3.32713       -0.239669        0.387513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79501539     iterations=    18 aa     -2.62737        -1.45717        -1.80051    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.20929359     iterations=    12 aa     0.530945         2.19822        0.615580    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.20929359     iterations=     9 aa    -0.541352       -0.788284        0.355289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52435931     iterations=     8 aa     0.710986         1.75103         1.13278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50668335     iterations=    14 aa     0.246586       -0.714721E-01    -2.00565    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20929359     iterations=     8 aa      1.56394         1.53424       -0.874785E-03
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62260475     iterations=    15 aa    -0.521248        0.770118         2.29107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62260475     iterations=    15 aa    -0.496038        0.774781         2.24407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70505266     iterations=     8 aa     -1.64850        0.261503       -0.174967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68698182     iterations=     8 aa     -2.34782         1.02164        -1.01491    
guidesymopt> BEST orientation guidesym value     -21.20929359     for aa      1.563938926         1.534242456       -0.8747849243E-03 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3674697     RMS=    0.6954347043E-02
guidesymcheck> mean and sd:         0.4456216558        0.3760608957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6061670788        1.6061670788       -3.2825598649
      23        2.1832416393        2.1832416393       -3.4213836163
guidesymcheck> suggest replacing atom       23 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59681 E=     -120.1761664138 steps=   76 RMS= 0.61188E-02                               t=     3599.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59682 E=     -120.3369186505 steps=   45 RMS= 0.75149E-02                               t=     3599.0
guidesymcheck> mean and sd:         0.4643115380        0.3614242703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59683 E=    -119.946754031861     steps=  109 RMS= 0.57958E-02 Markov E=    -120.367469675380     t=     3599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59684 E=    -120.352730043576     steps=  106 RMS= 0.73654E-02 Markov E=    -120.367469675380     t=     3599.2
guidesymopt> initial guidesym value for identity orientation=    -20.58961842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59522990    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00936081     iterations=    11 aa     -1.03367         1.96570       -0.224314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59522990     iterations=     7 aa    -0.563933E-01    -3.12131        0.377350E-03
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79228391     iterations=    12 aa      1.53573        -1.37506       -0.447308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76038959     iterations=    12 aa     -2.25498        0.344515         1.43792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84724205     iterations=     9 aa      1.08095        -2.07938        0.834562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79228391     iterations=     5 aa     -1.03893       -0.794912         1.80459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68928536     iterations=     9 aa     0.829865         1.39772         1.70900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58337072     iterations=    10 aa      1.55247         2.39368        0.487806E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40811221     iterations=     8 aa      1.23586         1.79405        0.225916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50648222     iterations=     6 aa     0.691711        0.833449E-01    -2.20850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70034700     iterations=     7 aa      1.01434         1.19391         1.06440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68928536     iterations=    14 aa      1.12459        0.984801         1.21584    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40811221     iterations=     8 aa    -0.873554       -0.454575       -0.533392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68928536     iterations=    10 aa     0.991048        -1.17248        -1.39697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59629151     iterations=    10 aa     0.623810       -0.447700        -2.10856    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40811221     iterations=    13 aa     -1.23645         2.26140         1.31216    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.40811221     iterations=     8 aa      2.29164        0.870043E-01   -0.809593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70034700     iterations=    17 aa     0.864062        -1.66429        -1.99209    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.40811221     iterations=     8 aa    -0.700882       -0.673307       -0.851858E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84752605     iterations=    18 aa      1.91798        0.116463       -0.533840    
guidesymopt> BEST orientation guidesym value     -21.40811221     for aa    -0.8735540493       -0.4545754163       -0.5333921907     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3527300     RMS=    0.7365383099E-02
guidesymcheck> mean and sd:         0.4330067566        0.3470797881 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3850998986        0.2887208888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7287555588        2.0225772846       -3.7971208579
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59685 E=    -120.219294360539     steps=  108 RMS= 0.72274E-02 Markov E=    -120.352730043576     t=     3599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59686 E=    -120.385977836032     steps=   94 RMS= 0.68042E-02 Markov E=    -120.352730043576     t=     3599.3
guidesymopt> initial guidesym value for identity orientation=    -20.54896905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75291428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84026528     iterations=    16 aa      1.92343       -0.615975        0.477063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73638745     iterations=    10 aa     -1.17260         1.63058        -1.67996    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84026528     iterations=    24 aa      1.53277         1.20622        -2.92296    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73638745     iterations=    11 aa     -1.66324        0.453379       -0.741213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73638745     iterations=    14 aa     0.245325         1.79911         1.87234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53255590     iterations=    11 aa     0.391155         1.69935        0.693974    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96088725     iterations=     9 aa     0.547344       -0.739500       -0.629872E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47864878     iterations=     7 aa     -2.95052        0.681953       -0.796387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54580713     iterations=    13 aa    -0.255030        0.132024         2.25045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54022702     iterations=    11 aa      2.67742        -1.42536       -0.459593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75291428     iterations=     8 aa     -1.68563        -1.05385       -0.357508    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33182396     iterations=    16 aa    -0.101344        -1.06329         1.27684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75291428     iterations=    13 aa     -1.08834         1.23019         2.46230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71223834     iterations=    10 aa      1.45510       -0.243915         1.95466    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33182396     iterations=    20 aa     -1.01275       -0.226459        -1.01543    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55203934     iterations=     7 aa     -3.03127        0.787983       -0.130311E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69608887     iterations=    16 aa     0.466426E-01     1.02983         1.64297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69608887     iterations=    15 aa      1.53860        -2.32145         1.35663    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74394152     iterations=     7 aa    -0.844369        -1.13702        0.878866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71223834     iterations=     7 aa      1.50100         1.59190        -1.27797    
guidesymopt> BEST orientation guidesym value     -21.33182396     for aa    -0.1013437453        -1.063293346         1.276841347     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3859778     RMS=    0.6804179680E-02
guidesymcheck> mean and sd:         0.4359416871        0.3397783441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4909926836        1.4909926836       -3.6615689344
guidesymcheck> mean and sd:         0.4061812724        0.2962138718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4957319198        2.1530880869       -3.7837489757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59687 E=    -120.356943956049     steps=  103 RMS= 0.71210E-02 Markov E=    -120.385977836032     t=     3599.4
guidesymopt> initial guidesym value for identity orientation=    -20.57242854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95903468    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46346053     iterations=     9 aa      2.45662        0.534759         1.37231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81201207     iterations=     9 aa     -1.66883        0.225010       -0.530860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80839941     iterations=     9 aa    -0.937835        0.688447        0.103677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56891179     iterations=    15 aa      1.64241       -0.952338       -0.596705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84542406     iterations=    14 aa      1.55832        -1.39236        -1.51652    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.23842066     iterations=    16 aa     0.537709E-01    -1.08790         1.53976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80839941     iterations=    13 aa     -1.07130        0.483757        0.473093    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81201207     iterations=    11 aa      1.18038        0.977992        0.764316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71775237     iterations=    18 aa     -2.31325        0.576710       -0.944869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95903468     iterations=    19 aa      1.59856         2.09429        -1.29853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55548244     iterations=     7 aa     -1.23049       -0.924431E-01    0.688973    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23842066     iterations=    22 aa     -1.09737        0.736690        -2.44828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62888198     iterations=    23 aa    -0.362098        -1.06926        -2.76013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71775237     iterations=    10 aa    -0.457448        -2.27434        0.782123    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80839941     iterations=    17 aa     0.691537         1.38121        -2.28983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95903468     iterations=    11 aa     0.101724       -0.984152        -1.08473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49293836     iterations=    11 aa      1.79472        0.377883         1.23753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58384077     iterations=    10 aa    -0.905512E-01   -0.898804       -0.149350E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62888198     iterations=    19 aa     0.765700       -0.148521        0.419728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26498834     iterations=    11 aa     -2.13579         1.81217       -0.828524    
guidesymopt> BEST orientation guidesym value     -21.23842066     for aa     0.5377088952E-01    -1.087896390         1.539757162     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3569440     RMS=    0.7121009065E-02
guidesymcheck> mean and sd:         0.4456748453        0.3337783132 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5921261058        1.5921261058       -3.7423136797
guidesymcheck> mean and sd:         0.4223956570        0.3039676359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6986681250        2.2432219989       -3.8474329126
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59688 E=    -120.386263150945     steps=   93 RMS= 0.66508E-02 Markov E=    -120.356943956049     t=     3599.5
guidesymopt> initial guidesym value for identity orientation=    -20.49146073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93481426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72018908     iterations=     4 aa     -1.30909       -0.471878         1.78586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71488950     iterations=     7 aa     -2.17944        0.513473        -1.33765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53396758     iterations=    14 aa      1.15822         2.59340        0.147160    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57565385     iterations=    10 aa     -1.63363        0.418972        0.624518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49653347     iterations=    10 aa     -2.95094         1.08433       -0.293721E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31128784     iterations=    13 aa    -0.815817         2.31839         1.19893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36311529     iterations=     8 aa     0.778529         1.71915        -1.53387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57565385     iterations=     9 aa      1.61365        0.691641         1.66307    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72018908     iterations=     8 aa      1.91270       -0.576608        0.515187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69885626     iterations=    24 aa     -1.60773        -1.53194        0.113524    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31128784     iterations=     9 aa     0.217373         2.25425        0.783228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72018908     iterations=    12 aa     0.480656        -2.00327       -0.831791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77046514     iterations=     7 aa    -0.830864        -2.40151        -1.16246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56886743     iterations=    11 aa     0.743047       -0.257555        0.897770E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62774187     iterations=     9 aa     -1.92428       -0.145117        -2.25840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31200797     iterations=    12 aa    -0.390578         1.34386        0.898767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93481426     iterations=     8 aa    -0.320199        -1.00961        -1.76245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93481426     iterations=     7 aa     -1.61062         1.54710        0.169433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56702018     iterations=    10 aa     0.365132       -0.862826        0.813749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77046514     iterations=    11 aa     0.967147        -2.03719       -0.431372    
guidesymopt> BEST orientation guidesym value     -21.31128784     for aa    -0.8158167312         2.318391282         1.198932278     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3862632     RMS=    0.6650816526E-02
guidesymcheck> mean and sd:         0.4101393152        0.2895363721 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4326838671        0.3376061995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6194625893        2.0730958849       -3.6689325007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59689 E=    -120.372716711963     steps=  146 RMS= 0.78265E-02 Markov E=    -120.386263150945     t=     3599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59690 E=    -120.042468385273     steps=  113 RMS= 0.74050E-02 Markov E=    -120.386263150945     t=     3599.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59691 E=    -119.546290087572     steps=  101 RMS= 0.55320E-02 Markov E=    -120.386263150945     t=     3599.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59692 E=    -119.718048664408     steps=   95 RMS= 0.38617E-02 Markov E=    -120.386263150945     t=     3599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59693 E=    -119.035933204915     steps=   85 RMS= 0.70036E-02 Markov E=    -120.386263150945     t=     3599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59694 E=    -118.868488276820     steps=   74 RMS= 0.58605E-02 Markov E=    -120.386263150945     t=     3599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59695 E=    -119.500243578788     steps=  121 RMS= 0.67480E-02 Markov E=    -120.386263150945     t=     3600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59696 E=    -119.874223631528     steps=   67 RMS= 0.74395E-02 Markov E=    -120.386263150945     t=     3600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59697 E=    -119.631351874899     steps=  112 RMS= 0.72245E-02 Markov E=    -120.386263150945     t=     3600.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59698 E=    -120.385528441051     steps=   82 RMS= 0.65012E-02 Markov E=    -120.386263150945     t=     3600.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59699 E=    -119.976005020387     steps=  101 RMS= 0.61670E-02 Markov E=    -120.385528441051     t=     3600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59700 E=    -120.292069882318     steps=   68 RMS= 0.61040E-02 Markov E=    -120.385528441051     t=     3600.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59701 E=    -119.114415763167     steps=  141 RMS= 0.67248E-02 Markov E=    -120.385528441051     t=     3600.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59702 E=    -118.873595516361     steps=  125 RMS= 0.71628E-02 Markov E=    -120.385528441051     t=     3600.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59703 E=    -120.023288034577     steps=  164 RMS= 0.52107E-02 Markov E=    -120.385528441051     t=     3600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59704 E=    -119.675750534266     steps=   77 RMS= 0.77649E-02 Markov E=    -120.385528441051     t=     3600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59705 E=    -120.385002579106     steps=  120 RMS= 0.72048E-02 Markov E=    -120.385528441051     t=     3600.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59706 E=    -119.597970197016     steps=   74 RMS= 0.68363E-02 Markov E=    -120.385002579106     t=     3600.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59707 E=    -119.093827947827     steps=  130 RMS= 0.76768E-02 Markov E=    -120.385002579106     t=     3600.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59708 E=    -118.951947464109     steps=   82 RMS= 0.77428E-02 Markov E=    -120.385002579106     t=     3600.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59709 E=    -120.031409195750     steps=   88 RMS= 0.49505E-02 Markov E=    -120.385002579106     t=     3600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59710 E=    -120.384746187786     steps=   93 RMS= 0.79230E-02 Markov E=    -120.385002579106     t=     3600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59711 E=    -119.619308547779     steps=   93 RMS= 0.58571E-02 Markov E=    -120.384746187786     t=     3600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59712 E=    -119.919216807839     steps=  122 RMS= 0.73554E-02 Markov E=    -120.384746187786     t=     3601.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59713 E=    -119.920207824598     steps=  109 RMS= 0.79947E-02 Markov E=    -120.384746187786     t=     3601.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59714 E=    -119.411831842587     steps=  133 RMS= 0.49832E-02 Markov E=    -120.384746187786     t=     3601.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59715 E=    -120.463019775518     steps=  112 RMS= 0.69823E-02 Markov E=    -120.384746187786     t=     3601.2
guidesymopt> initial guidesym value for identity orientation=    -20.60155063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60932110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29159776     iterations=     9 aa    -0.256089         1.15681       -0.932620E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63467237     iterations=     8 aa     0.363087         1.98535         1.42657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43827444     iterations=    10 aa     0.134434       -0.857611        -1.94532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52986847     iterations=     9 aa    -0.743132         1.59696        0.670704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43827444     iterations=     8 aa     0.163151       -0.841720        -1.87821    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72722257     iterations=    11 aa    -0.504428        -1.13040        -2.16981    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81856612     iterations=    24 aa    -0.131570         1.33249         1.40094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45514952     iterations=    12 aa     -2.30934        -1.31843       -0.457414    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89371188     iterations=    14 aa    -0.553066        -2.46972        -1.16124    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89371188     iterations=     8 aa    -0.821170        0.436629        0.259491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62056436     iterations=    11 aa     0.681509         1.76502         1.85448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60932110     iterations=    11 aa    -0.163685E-01    0.194349E-01   -0.378868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42332865     iterations=     7 aa    -0.958228E-01     2.39035        -1.67742    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45514952     iterations=     9 aa     0.575727E-01    -2.61676        0.311651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71529019     iterations=    12 aa     -1.47022         1.68917        0.164638E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52986847     iterations=     7 aa      1.66153         1.02721        -1.42066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37078624     iterations=    15 aa      1.59981         1.83034        0.814418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53419581     iterations=     6 aa    -0.185182        0.236659         2.87645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70851342     iterations=    15 aa     0.808034        0.314281       -0.689152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45514952     iterations=     9 aa      1.53316        -2.29810        0.663274    
guidesymopt> BEST orientation guidesym value     -20.89371188     for aa    -0.5530656846        -2.469720334        -1.161239148     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4630198     RMS=    0.6982272839E-02
guidesymcheck> mean and sd:         0.4742852779        0.4280905711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.8140665089        2.8140665089       -3.4518979097
guidesymcheck> mean and sd:         0.4810110222        0.4330108932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.7252304711        3.1389700335       -2.6986209362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59716 E=    -120.443457591602     steps=   69 RMS= 0.46209E-02 Markov E=    -120.463019775518     t=     3601.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.69601828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93816653    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55457064     iterations=    12 aa      1.19174         1.34365        -1.01576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93816653     iterations=     8 aa      1.70912         1.25578       -0.265892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70751218     iterations=    20 aa     0.377982E-01   -0.318378E-01    -3.40693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74734197     iterations=    13 aa    -0.673006E-01     1.29079         1.31948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90523016     iterations=    13 aa     -1.12009       -0.995100        -2.84669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58787232     iterations=     9 aa    -0.430206         1.94192       -0.929288E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70751218     iterations=    10 aa     -3.07443       -0.542841       -0.330901E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82262481     iterations=    10 aa     -2.31930         2.02476        -1.03989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42903244     iterations=     8 aa      2.09212       -0.651785         1.28971    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93816653     iterations=     9 aa      2.32873       -0.628314        -1.23167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70751218     iterations=     8 aa     0.289621E-01    0.107104E-01    -1.29877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74734197     iterations=    14 aa     0.356619E-01     1.26938         1.18232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89095590     iterations=    13 aa      2.20052        0.457234E-01   -0.639875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85952752     iterations=    18 aa     -1.69286        -1.60653        0.153404E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66188813     iterations=    14 aa      1.49637        0.738914E-01    0.264612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70751218     iterations=    12 aa     0.415970         3.14017       -0.192112E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85952752     iterations=     8 aa    -0.692771        -2.29285        0.520644    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49881414     iterations=    11 aa    -0.863084       -0.124051        0.179492    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24140186     iterations=    13 aa     0.730219        -2.16958       -0.615901    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24140186     iterations=    10 aa      2.10560         1.57080         1.26905    
guidesymopt> BEST orientation guidesym value     -21.24140186     for aa     0.7302191342        -2.169582061       -0.6159011180     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4434576     RMS=    0.4620858394E-02
guidesymcheck> mean and sd:         0.4329625570        0.3883589477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.3933648455        2.3933648455       -3.4734346518
guidesymcheck> mean and sd:         0.4352917097        0.4159586730 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.7419494766        3.1502082318       -2.7578420404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59717 E=    -120.443861563848     steps=   76 RMS= 0.51219E-02 Markov E=    -120.443457591602     t=     3601.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59718 E=    -120.443608388763     steps=   72 RMS= 0.69812E-02 Markov E=    -120.443861563848     t=     3601.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59719 E=    -120.580254512022     steps=   89 RMS= 0.54662E-02 Markov E=    -120.443608388763     t=     3601.4
guidesymopt> initial guidesym value for identity orientation=    -20.72810173    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76090601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55240349     iterations=    10 aa     0.145033        -1.71358         2.05221    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59227988     iterations=     9 aa     -1.54576        0.362198        -1.44185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67857337     iterations=    29 aa     -1.31458         1.28058         1.26216    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99109383     iterations=    11 aa    -0.656696E-01    -2.13860        -1.15115    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99109383     iterations=     7 aa      1.67282       -0.997539        0.210081    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17878321     iterations=    10 aa    -0.322008        -1.02824         1.24040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00655068     iterations=    11 aa     -1.73584         1.98601         1.47916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02231757     iterations=    10 aa     -2.31911        0.119716        0.805756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02231757     iterations=     9 aa      1.02392       -0.803168E-01     1.31933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00655068     iterations=    11 aa      2.22710        0.231981       -0.847294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02231757     iterations=     8 aa     0.694813       -0.643222        0.910454E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02231757     iterations=    10 aa     -2.17130        -1.57746         1.35955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42999346     iterations=     9 aa     0.332506         1.17143       -0.269703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41174904     iterations=    10 aa     -1.58544        0.246034E-01     2.21035    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41174904     iterations=     9 aa      2.17944       -0.485701         1.38729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73563924     iterations=    15 aa    -0.967851        -1.38820         1.39372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96559427     iterations=     9 aa     0.753587       -0.175304        0.197973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00655068     iterations=     8 aa      2.01971        0.777587       -0.554066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66821851     iterations=    10 aa     0.623168         2.59715         1.86933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84290854     iterations=    10 aa    -0.665428E-01   -0.324346        0.363608    
guidesymopt> BEST orientation guidesym value     -21.17878321     for aa    -0.3220081458        -1.028237408         1.240400802     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5802545     RMS=    0.5466234083E-02
guidesymcheck> mean and sd:         0.4829964009        0.4538786797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.4389351437        2.4389351437       -2.8425911430
guidesymcheck> mean and sd:         0.4880046027        0.4339002416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8106693096        3.0100153530       -3.4319058595
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59720 E=    -120.231137999247     steps=   55 RMS= 0.79595E-02 Markov E=    -120.580254512022     t=     3601.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59721 E=    -120.381520554786     steps=  107 RMS= 0.73482E-02 Markov E=    -120.580254512022     t=     3601.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59722 E=    -120.580312890912     steps=   76 RMS= 0.66919E-02 Markov E=    -120.580254512022     t=     3601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59723 E=    -119.450452876577     steps=   71 RMS= 0.50994E-02 Markov E=    -120.580312890912     t=     3601.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59724 E=    -119.433612964286     steps=   63 RMS= 0.68235E-02 Markov E=    -120.580312890912     t=     3601.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59725 E=    -120.099739363161     steps=   84 RMS= 0.79296E-02 Markov E=    -120.580312890912     t=     3601.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59726 E=    -120.064038629277     steps=   94 RMS= 0.56576E-02 Markov E=    -120.580312890912     t=     3601.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59727 E=    -120.600442673276     steps=   86 RMS= 0.61198E-02 Markov E=    -120.580312890912     t=     3601.8
guidesymopt> initial guidesym value for identity orientation=    -20.81617359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86576697    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08746391     iterations=    18 aa     0.837886        0.563471E-01    -1.44890    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02435872     iterations=    10 aa    -0.458596        -2.19385        -1.34777    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08746391     iterations=    23 aa     -1.56841        0.448884         3.64195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74383730     iterations=    11 aa      1.81742         1.12143         2.10442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49518779     iterations=     8 aa    -0.189670E-01    -1.80822         1.16428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83398895     iterations=    15 aa     0.171875       -0.326125         1.69979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62950095     iterations=     8 aa     -1.30747       -0.792901E-01    -2.39068    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39588787     iterations=     6 aa      1.62928        -1.46421         1.84115    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10461769     iterations=     8 aa     -2.11929        -1.68354         1.38319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02435872     iterations=    20 aa     -1.31414       -0.604733         1.91804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74383730     iterations=    13 aa     0.688989        -1.43240       -0.322815    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16832165     iterations=    10 aa      1.65847         1.35290        0.105936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83398895     iterations=     7 aa     0.184395         2.82218        0.140723    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16832165     iterations=    14 aa     0.582776E-01    -1.18506         1.85056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02435872     iterations=    21 aa     0.842773         1.40580        -2.38925    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42778374     iterations=     7 aa      1.70771        -1.41387        0.193754E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02435872     iterations=    13 aa     -1.09254        -1.42568         2.64555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89737816     iterations=    12 aa     -1.60621       -0.509090        0.676655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02770769     iterations=     8 aa     0.782746        0.330287         1.36897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08746391     iterations=    13 aa     0.238868        -2.51477        0.750521    
guidesymopt> BEST orientation guidesym value     -21.42778374     for aa      1.707705502        -1.413873696        0.1937544572E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6004427     RMS=    0.6119830929E-02
guidesymcheck> mean and sd:         0.4197634991        0.3621936873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.0739012047        2.0739012047       -3.4818366104
guidesymcheck> mean and sd:         0.4316107609        0.4243324363 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.7361595417        2.0347878648       -3.8648412977
      45        2.5944794287        3.0386944643       -2.8405619567
guidesymcheck> suggest replacing atom       45 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59728 E=     -119.7104413215 steps=   59 RMS= 0.64236E-02                               t=     3601.9
guidesymcheck> suggest replacing atom       52 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59729 E=     -120.6009452919 steps=   96 RMS= 0.73562E-02                               t=     3601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59730 E=    -120.112886580217     steps=   73 RMS= 0.58829E-02 Markov E=    -120.600442673276     t=     3602.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59731 E=    -120.044604997107     steps=   91 RMS= 0.60459E-02 Markov E=    -120.600442673276     t=     3602.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59732 E=    -120.367136714479     steps=   71 RMS= 0.76846E-02 Markov E=    -120.600442673276     t=     3602.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59733 E=    -119.713935670527     steps=  158 RMS= 0.46595E-02 Markov E=    -120.600442673276     t=     3602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59734 E=    -120.443833011742     steps=   77 RMS= 0.66006E-02 Markov E=    -120.600442673276     t=     3602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59735 E=    -120.598750365634     steps=   56 RMS= 0.77370E-02 Markov E=    -120.600442673276     t=     3602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59736 E=    -120.449176891134     steps=   76 RMS= 0.67072E-02 Markov E=    -120.598750365634     t=     3602.3
guidesymopt> initial guidesym value for identity orientation=    -20.56081648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66501226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46475241     iterations=    16 aa    -0.932977       -0.111900         2.24672    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97252088     iterations=    14 aa     0.330707E-01    -1.18032         1.79752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95074029     iterations=    11 aa    -0.604111        -1.06634        -2.33973    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05881031     iterations=    11 aa     -2.54193        0.324276       -0.813866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59277801     iterations=     5 aa      2.42735        0.926019        -1.69463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76104354     iterations=    19 aa     0.581966        0.839729        0.225840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60190618     iterations=    10 aa     -1.73581        0.501510E-01     1.40526    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44360993     iterations=     8 aa    -0.793851        -1.43553        0.408759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89455824     iterations=    14 aa    -0.629399        0.324293        0.521674E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89455824     iterations=     9 aa      2.13631        -1.16569        0.314333E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95074029     iterations=    11 aa    -0.312645        -1.07290        -1.93493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38542427     iterations=     8 aa      1.87312         1.86126       -0.754286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54952631     iterations=     7 aa     -1.47885       -0.200570        0.176932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95074029     iterations=     9 aa    -0.349888         2.26989       -0.673127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90814099     iterations=    12 aa      2.47418       -0.190475       -0.963298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67345545     iterations=    12 aa    -0.811494E-01   -0.483434         1.61929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95074029     iterations=    12 aa      1.42050         2.22317        -1.29353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97252088     iterations=    14 aa    -0.814633       -0.594180        0.515060E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29802423     iterations=    12 aa    -0.938081        0.158708        0.972198    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05881031     iterations=     8 aa     0.394848        0.656825        0.449396    
guidesymopt> BEST orientation guidesym value     -21.29802423     for aa    -0.9380805081        0.1587077244        0.9721977345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4491769     RMS=    0.6707158512E-02
guidesymcheck> mean and sd:         0.4447842884        0.4644265127 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        3.1095054759        3.1095054759       -2.9511602578
guidesymcheck> mean and sd:         0.4448846962        0.4086192562 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.7162996233        2.9686493207       -3.4203672547
      15        1.7190631866        2.6998440649       -3.5352020311
      38        1.8434188906        2.4302518779       -3.5380172781
guidesymcheck> suggest replacing atom       38 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59737 E=     -120.4493800723 steps=   42 RMS= 0.76346E-02                               t=     3602.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59738 E=     -119.4334689719 steps=   79 RMS= 0.66907E-02                               t=     3602.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59739 E=    -118.953149661490     steps=   85 RMS= 0.75789E-02 Markov E=    -120.449176891134     t=     3602.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59740 E=    -120.747112837565     steps=  202 RMS= 0.78504E-02 Markov E=    -120.449176891134     t=     3602.5
guidesymopt> initial guidesym value for identity orientation=    -20.40595183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47251221    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50611266     iterations=    11 aa      1.97589       -0.340840         1.14900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45833535     iterations=    12 aa    -0.839393        -1.05575        0.938462    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77108262     iterations=    14 aa     0.530807E-01    -1.03731        -1.54616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72026245     iterations=    12 aa     -2.50309       -0.172931E-01    0.845759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21338442     iterations=    10 aa      1.14166       -0.805581         1.41550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48296526     iterations=    10 aa      1.45502       -0.345328       -0.338509    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43706077     iterations=    14 aa    -0.735166         1.48405         1.29718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45833535     iterations=     8 aa     0.328769         2.10681         1.40480    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48296526     iterations=     9 aa     0.991495         1.38024         1.52709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52842410     iterations=    14 aa    -0.187659         2.20608        0.275667    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77108262     iterations=    10 aa     0.266295       -0.948991        -1.14107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48296526     iterations=     7 aa     0.609798        -1.72684        -1.86324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72026245     iterations=    10 aa     0.111321       -0.848761        -1.03443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43706077     iterations=    21 aa     0.657208         1.35615       -0.140700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37558482     iterations=     8 aa    -0.216090        -1.82039         2.35489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36391525     iterations=    20 aa     0.341791        -1.00505        -2.69854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20296739     iterations=    10 aa    -0.270953        0.551634         1.18597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37558482     iterations=    10 aa    -0.129065         1.83798        -2.36929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48296526     iterations=     8 aa     0.666107        -1.68015        -1.81100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36391525     iterations=    17 aa     -1.23117        -2.24163        0.762855    
guidesymopt> BEST orientation guidesym value     -20.77108262     for aa     0.2662953747       -0.9489914101        -1.141067650     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7471128     RMS=    0.7850359311E-02
guidesymcheck> mean and sd:         0.4819699123        0.3156485079 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5566740037        1.5566740037       -3.4914734340
guidesymcheck> mean and sd:         0.4518297433        0.2991223495 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.3583700949        1.4126276915       -3.1694880498
      23        1.7230974506        2.8852713370       -3.3928859480
guidesymcheck> suggest replacing atom       23 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59741 E=     -120.2004534717 steps=   85 RMS= 0.62858E-02                               t=     3602.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59742 E=     -119.5639926459 steps=   66 RMS= 0.76771E-02                               t=     3602.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59743 E=    -119.605952965051     steps=   92 RMS= 0.75161E-02 Markov E=    -120.747112837565     t=     3602.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59744 E=    -120.475366091343     steps=   87 RMS= 0.62678E-02 Markov E=    -120.747112837565     t=     3602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59745 E=    -120.692997198276     steps=   60 RMS= 0.71609E-02 Markov E=    -120.747112837565     t=     3602.8
guidesymopt> initial guidesym value for identity orientation=    -20.35324792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45547908    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37605971     iterations=     9 aa     -1.26552       -0.231935        0.328872    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51276610     iterations=    20 aa     0.453727E-02    -2.01979        -1.16763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45547908     iterations=    19 aa     0.183063E-01    0.161585       -0.623641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26405693     iterations=     5 aa     0.616202        0.811006        -1.60458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42312187     iterations=    12 aa      2.63094        0.689752       -0.288321    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59748714     iterations=    14 aa    -0.194888        0.813100        -1.66142    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62703920     iterations=    20 aa    -0.983586        -2.05165        0.465727    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84591742     iterations=     8 aa    -0.213914E-01    -1.14558        -1.81526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69326139     iterations=    13 aa     -2.46154        0.190841        0.760757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45547908     iterations=    18 aa     0.654615        -2.90889        0.517850E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46554202     iterations=     7 aa      1.37127        -1.88272         2.05234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55532473     iterations=    18 aa     0.501628        -1.76529        -1.95422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36852731     iterations=     7 aa     0.730594        -2.52519        -1.87539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45547908     iterations=     9 aa    -0.780028E-01     3.29786        0.463126E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28778343     iterations=     8 aa      1.59292        0.606624         1.46308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45547908     iterations=    11 aa    -0.208704        -2.97941       -0.637762E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46554202     iterations=    17 aa     -1.54211       -0.731663       -0.320468    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84591742     iterations=     8 aa     -1.74682        -2.03112         1.41247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37242437     iterations=    12 aa    -0.953883        -1.39518       -0.910938    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62720870     iterations=    11 aa    -0.346559         1.46349         2.01693    
guidesymopt> BEST orientation guidesym value     -20.84591742     for aa     -1.746822807        -2.031121220         1.412467620     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6929972     RMS=    0.7160927794E-02
guidesymcheck> mean and sd:         0.4400668186        0.3158357213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.8411370572        1.8411370572       -3.2078098441
guidesymcheck> mean and sd:         0.4685724877        0.3577129902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.0682180079        2.6745882246       -3.6848855546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59746 E=    -120.080616196812     steps=   95 RMS= 0.54384E-02 Markov E=    -120.692997198276     t=     3602.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59747 E=    -120.229803281543     steps=  118 RMS= 0.58283E-02 Markov E=    -120.692997198276     t=     3603.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59748 E=    -119.969873050116     steps=  143 RMS= 0.72013E-02 Markov E=    -120.692997198276     t=     3603.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59749 E=    -120.498868418401     steps=   91 RMS= 0.57221E-02 Markov E=    -120.692997198276     t=     3603.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59750 E=    -120.694694068936     steps=   66 RMS= 0.67279E-02 Markov E=    -120.692997198276     t=     3603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59751 E=    -120.796718073736     steps=   80 RMS= 0.60875E-02 Markov E=    -120.694694068936     t=     3603.2
guidesymopt> initial guidesym value for identity orientation=    -20.41415979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45155319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43825867     iterations=    10 aa     0.317520        -2.25359        0.370033    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78934968     iterations=    10 aa     0.303067         1.11381         1.23836    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85302227     iterations=    16 aa     -1.35819         1.70846       -0.361216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53569535     iterations=    15 aa     -1.15205        0.276056         1.04379    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80483912     iterations=     8 aa    -0.380213         2.30210         1.05493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65345701     iterations=    10 aa    -0.758455       -0.272812         1.57814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78934968     iterations=    13 aa     0.891324        -1.37682        -2.75928    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80483912     iterations=    14 aa    -0.301178        -1.01395        0.892365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49326763     iterations=    27 aa    -0.613787         1.68383         1.80253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78934968     iterations=    10 aa     0.838137        -1.47392        -2.84126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29783427     iterations=    16 aa     -2.35451         1.58505        0.645483E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48116342     iterations=    12 aa    -0.586302         1.19313       -0.901181E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49933203     iterations=     6 aa    -0.411707E-01   -0.501733         1.46803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65345701     iterations=     8 aa    -0.593324        0.411093       -0.234281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49326763     iterations=    16 aa      1.35152        0.647827       -0.507471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63648954     iterations=    20 aa      1.99867        -1.03012        0.323606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63648954     iterations=     7 aa     0.735132         1.03891        -2.56002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82688243     iterations=    30 aa      1.75463         1.13983       -0.442843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45291470     iterations=    13 aa     -1.23212       -0.157386        -2.29053    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45085285     iterations=    15 aa     0.479511E-01    0.215641       -0.151858    
guidesymopt> BEST orientation guidesym value     -20.85302227     for aa     -1.358185613         1.708456605       -0.3612163608     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7967181     RMS=    0.6087512602E-02
guidesymcheck> mean and sd:         0.4471276045        0.2943625942 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4310682459        1.4310682459       -3.1788510025
guidesymcheck> mean and sd:         0.4818569851        0.3501337152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7906819993        2.4472530742       -3.6974068846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59752 E=    -120.795849520647     steps=   63 RMS= 0.65010E-02 Markov E=    -120.796718073736     t=     3603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59753 E=    -120.160788855367     steps=   85 RMS= 0.71242E-02 Markov E=    -120.795849520647     t=     3603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59754 E=    -119.552949091922     steps=  140 RMS= 0.70395E-02 Markov E=    -120.795849520647     t=     3603.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59755 E=    -119.835315116405     steps=  155 RMS= 0.55216E-02 Markov E=    -120.795849520647     t=     3603.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59756 E=    -120.796538302170     steps=   69 RMS= 0.63271E-02 Markov E=    -120.795849520647     t=     3603.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59757 E=    -120.733111362604     steps=   87 RMS= 0.70758E-02 Markov E=    -120.796538302170     t=     3603.6
guidesymopt> initial guidesym value for identity orientation=    -20.36492573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40695897    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46608437     iterations=    13 aa      1.00325       -0.956493E-01    -1.36930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59366666     iterations=     9 aa     -2.07554        -1.15563         1.07584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37789272     iterations=     9 aa     0.756060         1.35492        -1.74056    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66045651     iterations=    19 aa      2.31034       -0.806518        -1.41753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37480085     iterations=    13 aa      1.48548       -0.128872       -0.116271    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66045651     iterations=    13 aa    -0.209975         2.16814        0.890144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48122115     iterations=    11 aa     -2.29715        0.164331       -0.932696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35879335     iterations=    15 aa      1.57703        0.950647        0.264773    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66045651     iterations=    21 aa     0.779137        -1.15263         2.16317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54061896     iterations=    10 aa    -0.669613        0.851770       -0.188564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59366666     iterations=    15 aa     0.872430       -0.479403       -0.457518E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49020816     iterations=    16 aa      1.28288        0.124581        -1.38473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50312660     iterations=     9 aa     0.728364         1.06254        -2.42992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43976207     iterations=    36 aa    -0.239366        -2.19321        0.990494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46608437     iterations=    14 aa     0.638972        0.671641        0.302924    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24178805     iterations=    10 aa     -1.37250         1.02106         1.95128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30586392     iterations=    10 aa      1.49003        -1.86161        0.887234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37480085     iterations=    14 aa    -0.748070         1.84046        -1.68719    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59366666     iterations=    13 aa     -1.60160         1.45144       -0.300493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49020816     iterations=     8 aa     0.347032E-01     1.24900         1.14582    
guidesymopt> BEST orientation guidesym value     -20.66045651     for aa     0.7791369629        -1.152632942         2.163172519     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7331114     RMS=    0.7075768172E-02
guidesymcheck> mean and sd:         0.5456192642        0.4715459656 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.9674337651        1.9674337651       -3.6055460528
guidesymcheck> mean and sd:         0.5099167876        0.4133854163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.9454968946        2.4811112437       -3.2254035190
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59758 E=    -120.882030038884     steps=   72 RMS= 0.76480E-02 Markov E=    -120.733111362604     t=     3603.7
guidesymopt> initial guidesym value for identity orientation=    -20.30841934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54261798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84658648     iterations=     9 aa     -1.17189        -2.52805         1.51990    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41562385     iterations=     6 aa      1.98845       -0.384913         1.98399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35870346     iterations=     7 aa     -2.17828       -0.513334E-01    -1.74693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48191713     iterations=    13 aa      1.82590       -0.808211         1.37970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52459440     iterations=    11 aa     -2.24609        -1.72386         1.29980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41093123     iterations=    16 aa    -0.513340E-01    0.101267        0.299275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41562385     iterations=    19 aa     -1.44410         1.02682         1.41253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83931626     iterations=     8 aa      1.00782        -1.06285         2.42855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73482951     iterations=    13 aa      1.01847         2.16181        0.249463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52459440     iterations=    12 aa     0.954407       -0.718325E-01     1.50895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83931626     iterations=    16 aa      2.31925       -0.244484        -1.19508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26657910     iterations=    10 aa    -0.359618E-01   -0.191108       -0.701702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35870346     iterations=    11 aa     -1.09328         1.17824         1.62276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39394363     iterations=     9 aa     0.192248        0.885927        0.164347E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41093123     iterations=    12 aa      2.16821        -2.13082        0.786718E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54261798     iterations=    12 aa      1.02413       -0.189413        -1.66357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62194561     iterations=     8 aa      1.96344         1.18408         1.55066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41093123     iterations=    10 aa      3.10336        0.120480        0.168957    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44450501     iterations=    14 aa     -1.09001         1.09918        -1.96023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41562385     iterations=    10 aa      2.11687       -0.158382         2.11866    
guidesymopt> BEST orientation guidesym value     -20.84658648     for aa     -1.171888569        -2.528047793         1.519901953     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8820300     RMS=    0.7648014050E-02
guidesymcheck> mean and sd:         0.4750501301        0.4168935762 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.9427830858        1.9427830858       -3.1814250869
      15        2.0297817782        2.0297817782       -3.5951087165
guidesymcheck> suggest replacing atom       15 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59759 E=     -120.4165997906 steps=   50 RMS= 0.73780E-02                               t=     3603.7
guidesymcheck> suggest replacing atom       64 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59760 E=     -119.4320178827 steps=   44 RMS= 0.72513E-02                               t=     3603.7
guidesymcheck> mean and sd:         0.4729755348        0.3845823412 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6641074472        1.8193160806       -2.5514495087
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59761 E=    -119.099771765758     steps=  191 RMS= 0.69317E-02 Markov E=    -120.882030038884     t=     3603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59762 E=    -119.807948658569     steps=   89 RMS= 0.65614E-02 Markov E=    -120.882030038884     t=     3603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59763 E=    -120.068109968427     steps=   75 RMS= 0.70473E-02 Markov E=    -120.882030038884     t=     3604.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59764 E=    -120.932372288393     steps=   73 RMS= 0.79877E-02 Markov E=    -120.882030038884     t=     3604.0
guidesymopt> initial guidesym value for identity orientation=    -20.21306252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48626144    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60370829     iterations=     8 aa      1.48984        -1.18998        0.367212E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63172452     iterations=    11 aa     -1.73585       -0.976628       -0.579514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09058418     iterations=     7 aa      2.27143         1.50722       -0.879798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36121701     iterations=    10 aa    -0.285862        -2.18512        0.145658    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70587779     iterations=     8 aa     -1.59551        -2.12981        -1.36782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34289866     iterations=     7 aa      1.63124        0.905036E-01    0.929579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04137596     iterations=    10 aa     0.908950       -0.142257        -2.94370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18444803     iterations=    13 aa      1.45162         1.16581       -0.953308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28808167     iterations=     8 aa    -0.467670         1.38382         1.04791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42395125     iterations=     8 aa    -0.695701        0.819901         2.29274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48626144     iterations=     9 aa      1.01641       -0.654597        -2.33613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33274463     iterations=    18 aa    -0.233089        -3.07430        -2.00095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31221937     iterations=    10 aa    -0.640759       -0.783070       -0.854843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48626144     iterations=     8 aa     -2.18358         1.44102        -1.25005    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78454527     iterations=     5 aa      1.00389       -0.171125        0.560733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66058323     iterations=     6 aa    -0.124063        0.862229        -1.77175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38140289     iterations=    11 aa    -0.831483         1.15999        0.767023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70587779     iterations=    10 aa     -2.26705        -1.76683        -1.48903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45453236     iterations=    11 aa     -1.75617       -0.266965       -0.804666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66058323     iterations=     9 aa     0.327948        0.998754        -2.61440    
guidesymopt> BEST orientation guidesym value     -20.78454527     for aa      1.003890097       -0.1711245210        0.5607326006     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9323723     RMS=    0.7987685308E-02
guidesymcheck> mean and sd:         0.4700306635        0.3796097006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6880351462        1.6880351462       -3.6670557739
guidesymcheck> mean and sd:         0.4716897646        0.4145452352 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.8556681701        2.5978546144       -3.1786565308
      15        2.1690661040        3.7265315170       -3.5963066811
guidesymcheck> suggest replacing atom       15 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59765 E=     -120.4174750423 steps=   51 RMS= 0.56963E-02                               t=     3604.1
guidesymcheck> suggest replacing atom       64 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59766 E=     -119.4851657217 steps=   49 RMS= 0.77295E-02                               t=     3604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59767 E=    -119.678846018651     steps=  111 RMS= 0.66928E-02 Markov E=    -120.932372288393     t=     3604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59768 E=    -120.769955793437     steps=  113 RMS= 0.55374E-02 Markov E=    -120.932372288393     t=     3604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59769 E=    -120.198932767895     steps=   71 RMS= 0.60270E-02 Markov E=    -120.932372288393     t=     3604.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59770 E=    -120.933724357635     steps=   97 RMS= 0.67154E-02 Markov E=    -120.932372288393     t=     3604.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59771 E=    -120.566339065266     steps=   77 RMS= 0.60361E-02 Markov E=    -120.933724357635     t=     3604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59772 E=    -120.939816286759     steps=   81 RMS= 0.64644E-02 Markov E=    -120.933724357635     t=     3604.4
guidesymopt> initial guidesym value for identity orientation=    -20.17291580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61307580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75176204     iterations=    20 aa    -0.838525        0.927709E-01    -1.77990    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74239553     iterations=    10 aa      2.21199       -0.451169        0.651990    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90161846     iterations=    12 aa     0.480491         2.51542        -1.32219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26058718     iterations=    12 aa     -2.18563       -0.116886        -1.76199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66452768     iterations=    11 aa      2.31054       -0.576290        0.205579    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75176204     iterations=    14 aa     0.322998         2.46888        0.547695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16197669     iterations=     6 aa    -0.499332         1.97445         2.19278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76654422     iterations=    13 aa     -1.04245       -0.358143        -1.07846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08939021     iterations=     6 aa      1.22157       -0.650313        0.839468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66452768     iterations=    12 aa    -0.785203E-01    0.912693        -1.93325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51927361     iterations=     8 aa      2.45693         1.01717       -0.263091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75176204     iterations=    14 aa    -0.585046         2.54237        0.822003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29413663     iterations=     9 aa      2.08835         1.24187         1.89367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40359893     iterations=    13 aa      1.21576       -0.181448        -2.77046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74239553     iterations=     9 aa     0.892211E-01     1.08082        -1.58190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66452768     iterations=    14 aa    -0.893548E-01    0.907772        -1.91052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76654422     iterations=    16 aa     -1.27680        0.550745        -2.35361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24062032     iterations=    10 aa      2.57829        -1.30153        0.351681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16197669     iterations=     9 aa      1.51820       -0.694153E-02   -0.569179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17959300     iterations=    10 aa      2.38723       -0.901256        -2.10127    
guidesymopt> BEST orientation guidesym value     -20.90161846     for aa     0.4804912389         2.515424479        -1.322194801     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9398163     RMS=    0.6464434178E-02
guidesymcheck> mean and sd:         0.4730406278        0.3948016602 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6601037067        1.6601037067       -2.6532258828
guidesymcheck> mean and sd:         0.5030903263        0.5746552069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        3.9938825479        5.3669361210       -3.7350459413
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59773 E=    -120.722131849276     steps=   79 RMS= 0.59820E-02 Markov E=    -120.939816286759     t=     3604.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59774 E=    -120.943026765840     steps=   49 RMS= 0.75212E-02 Markov E=    -120.939816286759     t=     3604.5
guidesymopt> initial guidesym value for identity orientation=    -20.12903518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86522456    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34669003     iterations=     8 aa     0.696027       -0.120815       -0.646863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22005268     iterations=    14 aa     0.342341         1.09618        -1.11619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13617207     iterations=    10 aa      1.77533        -2.43743        0.289474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70036456     iterations=     9 aa      1.99884        0.648651         1.30332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71881616     iterations=     9 aa    -0.629993       -0.385715       -0.534275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67344024     iterations=    16 aa    -0.204755       -0.959235        -1.79431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65918743     iterations=    13 aa      1.61641        -1.74925       -0.314817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65918743     iterations=    14 aa     0.256107         3.22144         1.21753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80419009     iterations=    13 aa     0.797913        -2.08520       -0.454836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39627667     iterations=    13 aa     0.516215         1.48376       -0.544644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88247171     iterations=     9 aa    -0.547093         1.12822         2.31000    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88247171     iterations=    13 aa     0.556655        -2.38164         1.10896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86522456     iterations=    21 aa     -2.11146        -1.08628         1.02657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39627667     iterations=    10 aa     -2.07489        0.216652         2.12584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36975835     iterations=     9 aa     0.305993       -0.556627       -0.917227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19992616     iterations=     7 aa    -0.469895E-01    0.765917E-01   -0.481537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49253927     iterations=    14 aa     -1.24301         1.32595        -1.21445    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88247171     iterations=    25 aa     0.630995        -2.37916         1.13413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34669003     iterations=    12 aa     -2.32146       -0.793937        0.144872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71881616     iterations=    11 aa    -0.225266       -0.717839        0.834969    
guidesymopt> BEST orientation guidesym value     -20.88247171     for aa    -0.5470929430         1.128221937         2.310002401     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9430268     RMS=    0.7521238032E-02
guidesymcheck> mean and sd:         0.5174196872        0.4677884220 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.3582920681        2.3582920681       -3.0611044306
guidesymcheck> mean and sd:         0.4785394140        0.3541947561 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59775 E=    -120.677977039617     steps=  101 RMS= 0.76621E-02 Markov E=    -120.943026765840     t=     3604.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59776 E=    -120.306433537654     steps=   55 RMS= 0.74841E-02 Markov E=    -120.943026765840     t=     3604.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59777 E=    -119.807568843911     steps=   89 RMS= 0.57866E-02 Markov E=    -120.943026765840     t=     3604.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59778 E=    -120.928559802865     steps=   57 RMS= 0.73977E-02 Markov E=    -120.943026765840     t=     3604.7
guidesymopt> initial guidesym value for identity orientation=    -20.22661316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58872752    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71106775     iterations=    10 aa      1.02411        0.157804         1.18973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31569729     iterations=     7 aa    -0.553054        -1.91547        -2.02940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31663998     iterations=     7 aa     0.757834         1.18320       -0.624666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35003737     iterations=     8 aa     0.240425         2.90688       -0.850558E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19366658     iterations=    13 aa    -0.452393       -0.156440         3.10120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19400263     iterations=     6 aa     -1.73455       -0.120863        -2.01331    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24674901     iterations=    10 aa      1.28654        -2.24681        0.549676    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79288576     iterations=    18 aa     -1.48232        -1.59618        0.100085    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42301805     iterations=    21 aa     -2.40079       -0.595388         2.44933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77697349     iterations=    21 aa      2.18569        0.200345       -0.755353    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79288576     iterations=    30 aa     -1.51287         2.54025        -1.51862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60082683     iterations=    14 aa    -0.756682       -0.352594         1.56622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62554497     iterations=     7 aa     -1.11621       -0.166146         1.81547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16673355     iterations=    11 aa    -0.829210         1.02015        -1.35996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31569729     iterations=    12 aa     -1.44239        0.715635        0.418688E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23143446     iterations=    11 aa     -2.67831       -0.236010        -1.09745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33532692     iterations=     8 aa     -1.94176       -0.254624        0.340864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58872752     iterations=    18 aa     -1.05008       -0.813081        -2.73000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77697349     iterations=    10 aa     0.513214        -1.22755         2.18540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60082683     iterations=    17 aa    -0.659182E-01    0.914097        -2.09486    
guidesymopt> BEST orientation guidesym value     -20.79288576     for aa     -1.482323929        -1.596175865        0.1000850956     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9285598     RMS=    0.7397671337E-02
guidesymcheck> mean and sd:         0.5094248931        0.3820824168 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5347157040        0.4538353321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2611073026        3.0698424008       -3.1029755104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59779 E=    -120.432183863583     steps=   77 RMS= 0.79873E-02 Markov E=    -120.928559802865     t=     3604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59780 E=    -120.928124497634     steps=   55 RMS= 0.75223E-02 Markov E=    -120.928559802865     t=     3604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59781 E=    -120.952959163183     steps=   61 RMS= 0.61872E-02 Markov E=    -120.928124497634     t=     3604.9
guidesymopt> initial guidesym value for identity orientation=    -20.17105649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62855452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59169196     iterations=    21 aa    -0.757622        0.216647        0.486563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20807491     iterations=    16 aa      1.63038        0.170714         1.46890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24530894     iterations=    13 aa     0.878280        -1.31338       -0.781839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35486854     iterations=    10 aa    -0.563900         1.57802        -1.53940    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72397463     iterations=     7 aa     0.208491        -1.18360         1.71777    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72397463     iterations=    14 aa     0.876388        -1.15707         2.51153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17319559     iterations=     8 aa     -1.59458        -2.01250        0.660438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62855452     iterations=    27 aa     0.935995         2.26391        -1.37249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98051921     iterations=     7 aa      1.51271        -1.40482         1.93864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21957219     iterations=    17 aa     0.357661         1.39398       -0.100442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62855452     iterations=    19 aa      1.19845        0.241917         1.64522    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72397463     iterations=    11 aa     0.739886         2.01306        0.513431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61188608     iterations=     7 aa    -0.167280        -2.34276       -0.858125    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72397463     iterations=    18 aa     0.928015E-01    -1.16518         1.55188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38120669     iterations=     7 aa     -1.65875       -0.245382        0.179371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68864411     iterations=    14 aa     0.874718         1.02456         2.51382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01118117     iterations=     7 aa    -0.734855        0.784861         1.11604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16014144     iterations=    12 aa      1.96436       -0.297288         1.14301    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85544041     iterations=    13 aa     0.314605        0.958071        0.941820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59169196     iterations=    13 aa    -0.794978        0.992550E-01    0.778687    
guidesymopt> BEST orientation guidesym value     -20.85544041     for aa     0.3146051615        0.9580714871        0.9418197180     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9529592     RMS=    0.6187233880E-02
guidesymcheck> mean and sd:         0.5111005884        0.4207137789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9080611295        1.9080611295       -3.1086742573
guidesymcheck> mean and sd:         0.5125928714        0.3839132040 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59782 E=    -119.484144027541     steps=  107 RMS= 0.73778E-02 Markov E=    -120.952959163183     t=     3605.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59783 E=    -119.766813585461     steps=  128 RMS= 0.57740E-02 Markov E=    -120.952959163183     t=     3605.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59784 E=    -120.493180346867     steps=   90 RMS= 0.73855E-02 Markov E=    -120.952959163183     t=     3605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59785 E=    -118.930434754947     steps=   71 RMS= 0.77510E-02 Markov E=    -120.952959163183     t=     3605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59786 E=    -120.951514987507     steps=   55 RMS= 0.71222E-02 Markov E=    -120.952959163183     t=     3605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59787 E=    -120.520764411716     steps=   84 RMS= 0.58773E-02 Markov E=    -120.951514987507     t=     3605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59788 E=    -118.640178826551     steps=  130 RMS= 0.60062E-02 Markov E=    -120.951514987507     t=     3605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59789 E=    -120.791846269998     steps=  102 RMS= 0.73268E-02 Markov E=    -120.951514987507     t=     3605.4
guidesymopt> initial guidesym value for identity orientation=    -20.13693866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61913448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28128801     iterations=     8 aa     0.123227       -0.951694        0.540399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39459557     iterations=    19 aa     -1.61005        0.530119       -0.464147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55517153     iterations=     9 aa      2.23302        0.187576       -0.950132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59886717     iterations=     9 aa    -0.147029       -0.968904        -1.42768    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59886717     iterations=    15 aa      1.05771         2.27117        -1.04103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26103897     iterations=     9 aa      1.00660         1.30075        -1.00027    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61913448     iterations=     8 aa    -0.508256        -2.18694        0.708190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60219766     iterations=    16 aa     -1.05846       -0.806314E-01     1.57365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29383777     iterations=     6 aa    -0.290775        -1.72817         1.06947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39459557     iterations=    13 aa     -1.67060        0.116857       -0.909243E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15372762     iterations=     9 aa     0.769033         1.85105        -1.64592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24164674     iterations=     6 aa     -2.46213        0.366270E-01   -0.162553    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55517153     iterations=    11 aa    -0.671056       -0.816321       -0.255367E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22828394     iterations=    13 aa      1.83607       -0.557173         2.32303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55517153     iterations=     6 aa      2.29781       -0.127449        -1.09444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23967280     iterations=    10 aa     -2.46492        -1.88622       -0.162667    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39459557     iterations=    18 aa     -1.06553        -1.58048         1.43457    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61913448     iterations=    16 aa     -1.15931         2.84657        -1.56422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39828660     iterations=    10 aa      1.43808       -0.373929       -0.204882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08242262     iterations=    16 aa    -0.213666        -2.00687         1.65840    
guidesymopt> BEST orientation guidesym value     -20.61913448     for aa     0.6487335401        0.7475595329        0.2576260087     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7918463     RMS=    0.7326769989E-02
guidesymcheck> mean and sd:         0.5099926448        0.3539007407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5995653407        1.5995653407       -3.7457554605
guidesymcheck> mean and sd:         0.5212870213        0.3250218637 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59790 E=    -119.586104683351     steps=  176 RMS= 0.75345E-02 Markov E=    -120.791846269998     t=     3605.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59791 E=    -118.439903291662     steps=  129 RMS= 0.74118E-02 Markov E=    -120.791846269998     t=     3605.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59792 E=    -120.748271032968     steps=  122 RMS= 0.62999E-02 Markov E=    -120.791846269998     t=     3605.6
guidesymopt> initial guidesym value for identity orientation=    -20.00685330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51864871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48648505     iterations=    10 aa      1.35247         1.88515        0.176287    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51864871     iterations=    12 aa     -2.16243        0.801798        0.568028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48648505     iterations=    17 aa    -0.612227       -0.557719       -0.675109E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31926479     iterations=     8 aa    -0.572370        0.774144       -0.189220    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26134542     iterations=    13 aa      1.56868       -0.633297        -1.60622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03431564     iterations=    15 aa      1.21689        0.216325        0.182762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17054518     iterations=    10 aa     0.696173        -1.86172       -0.409552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13352336     iterations=     7 aa      1.33206         1.44306         1.98290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03632978     iterations=    18 aa    -0.810101         2.10476        -1.25940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17813829     iterations=    20 aa      2.32004       -0.419733        -2.34646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08161098     iterations=    21 aa      1.64614        -1.93341        0.879242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48648505     iterations=    14 aa    -0.830997         2.45818         1.02732    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51864871     iterations=    11 aa      1.09099        0.524848         2.44089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25558279     iterations=    10 aa     -1.45005        0.578490       -0.305640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02877781     iterations=    10 aa     -1.15294         1.37279        0.803996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17054518     iterations=    11 aa      2.13362         1.32470         1.66433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13363397     iterations=     8 aa     -1.44895        0.881353         1.97813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07199806     iterations=    10 aa     0.216427       -0.323418         2.99275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48648505     iterations=     7 aa    -0.950076        0.550896        -2.40842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48523977     iterations=     8 aa     -1.74841        -1.19268       -0.130732    
guidesymopt> BEST orientation guidesym value     -20.51864871     for aa     0.2663530927         2.369325064       -0.8193698305     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7482710     RMS=    0.6299880318E-02
guidesymcheck> mean and sd:         0.4638300013        0.3147746859 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.4896349173        1.4896349173       -3.9168659518
      44        1.5019602135        1.5019602135       -3.6049938072
guidesymcheck> suggest replacing atom       44 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59793 E=     -119.6784329793 steps=   62 RMS= 0.53757E-02                               t=     3605.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59794 E=     -120.1440150288 steps=  130 RMS= 0.77195E-02                               t=     3605.8
guidesymcheck> mean and sd:         0.4994586379        0.3498430074 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5596035898        3.0615638034       -3.6274676506
      45        1.5872894492        2.1696460716       -3.2413191109
guidesymcheck> suggest replacing atom       45 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59795 E=     -120.0794987189 steps=   74 RMS= 0.63607E-02                               t=     3605.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59796 E=     -119.6885290472 steps=  122 RMS= 0.58096E-02                               t=     3605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59797 E=    -118.678719255509     steps=  113 RMS= 0.61749E-02 Markov E=    -120.748271032968     t=     3605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59798 E=    -119.563513083235     steps=   82 RMS= 0.79572E-02 Markov E=    -120.748271032968     t=     3606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59799 E=    -120.141396102297     steps=   97 RMS= 0.66908E-02 Markov E=    -120.748271032968     t=     3606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59800 E=    -120.441765209542     steps=   83 RMS= 0.75033E-02 Markov E=    -120.748271032968     t=     3606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59801 E=    -119.658371665131     steps=  124 RMS= 0.68976E-02 Markov E=    -120.748271032968     t=     3606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59802 E=    -118.862788023024     steps=  118 RMS= 0.68716E-02 Markov E=    -120.748271032968     t=     3606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59803 E=    -120.180819504782     steps=   73 RMS= 0.58348E-02 Markov E=    -120.748271032968     t=     3606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59804 E=    -119.524128344334     steps=   97 RMS= 0.72709E-02 Markov E=    -120.748271032968     t=     3606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59805 E=    -120.303489473771     steps=  115 RMS= 0.79434E-02 Markov E=    -120.748271032968     t=     3606.4
guidesymopt> initial guidesym value for identity orientation=    -20.31872781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77220471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31108277     iterations=    13 aa     -1.19881        -1.31098        0.315834    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95988416     iterations=    13 aa     0.122813       -0.953593        -1.04360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95988416     iterations=    10 aa     0.845678       -0.412389        0.789914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41435704     iterations=    13 aa      1.12542         3.00375       -0.981420E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76272828     iterations=    10 aa    -0.265784        0.839145        -1.17108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36056325     iterations=    10 aa      1.05329        -1.26625         1.16887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67157437     iterations=     9 aa      2.05541        -1.90136        -1.19002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70427814     iterations=    12 aa      1.55016        -2.03353         1.46145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03969732     iterations=     9 aa      1.84541        -1.16566        -1.95074    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95988416     iterations=    38 aa     -1.39087       -0.737313        -3.13384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32385754     iterations=    14 aa     0.934152        -1.40193        -1.33658    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95988416     iterations=    12 aa     -2.44417       -0.653327         1.13118    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32385754     iterations=    11 aa     -1.60652        0.216020       -0.863635E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42671893     iterations=    16 aa      1.68280        0.888961       -0.168422E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22216941     iterations=     7 aa      2.31640       -0.112473        -1.89172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39000086     iterations=    12 aa     0.610530       -0.498109        -1.74505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52075361     iterations=    13 aa     0.438467        0.573574        0.284994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77220471     iterations=    18 aa     -1.11695        -2.38134        -1.21175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24434903     iterations=     8 aa    -0.567040         1.33898        0.123854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70427814     iterations=     8 aa     -2.20155       -0.239398       -0.869165    
guidesymopt> BEST orientation guidesym value     -20.95988416     for aa     0.1228126969       -0.9535929311        -1.043598927     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3034895     RMS=    0.7943443168E-02
guidesymcheck> mean and sd:         0.4404764283        0.3489630888 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.5281364089        1.5281364089       -3.8177795104
       1        1.5512359603        1.5512359603       -3.2716052797
guidesymcheck> suggest replacing atom        1 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59806 E=     -119.4480781228 steps=   69 RMS= 0.65012E-02                               t=     3606.5
guidesymcheck> suggest replacing atom       44 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59807 E=     -117.7577798674 steps=   64 RMS= 0.69675E-02                               t=     3606.5
guidesymcheck> mean and sd:         0.4167967637        0.3135074732 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.5370684438        3.0652048528       -1.5675789433
      60        1.5674965951        1.8585704919       -3.6524017393
guidesymcheck> suggest replacing atom       60 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59808 E=     -119.6403143278 steps=   83 RMS= 0.61594E-02                               t=     3606.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59809 E=     -119.3765587693 steps=  157 RMS= 0.73186E-02                               t=     3606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59810 E=    -119.137762346245     steps=  110 RMS= 0.66539E-02 Markov E=    -120.303489473771     t=     3606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59811 E=    -120.562785239390     steps=  134 RMS= 0.56422E-02 Markov E=    -120.303489473771     t=     3606.8
guidesymopt> initial guidesym value for identity orientation=    -20.31737978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85206649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32751036     iterations=    18 aa     -2.36909       -0.825517        0.117282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70287959     iterations=    16 aa    -0.760254       -0.279140       -0.837128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67810375     iterations=    12 aa    -0.262172        0.935149        -1.07030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34368537     iterations=     8 aa     0.965913         1.36596       -0.984941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40513562     iterations=    13 aa     0.287764        -1.91903        -1.76792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31386507     iterations=    11 aa    -0.479484         1.68833        0.900186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12824157     iterations=     9 aa     0.726033        -1.04549        -1.58745    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86584167     iterations=     7 aa     -2.43391       -0.510914         1.06943    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43082646     iterations=    10 aa     0.937320       -0.129113        -2.30451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36399670     iterations=     8 aa     0.410417         1.72958         1.61263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52275247     iterations=    16 aa      1.53322        0.758544        -2.71284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40554088     iterations=     8 aa      1.99474        -1.22552        0.855072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36399670     iterations=     7 aa     0.360097         1.75787         1.65617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34368537     iterations=     7 aa      1.94897        0.532920        -1.93795    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37875053     iterations=    12 aa     0.100016E-01    0.712777E-01    0.821340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41726052     iterations=     7 aa    -0.269613        -1.22463        -1.17107    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86584167     iterations=    19 aa     0.894359         2.33231        -1.08666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48039719     iterations=    12 aa      1.39165        0.926728         2.30157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37875053     iterations=    13 aa      1.38300        -2.77792        0.920968E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48245404     iterations=    10 aa    -0.112141       -0.280437         1.18539    
guidesymopt> BEST orientation guidesym value     -20.86584167     for aa     -2.433910373       -0.5109142157         1.069431044     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5627852     RMS=    0.5642179006E-02
guidesymcheck> mean and sd:         0.4476966881        0.3181899150 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370167286        0.2978136330 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59812 E=    -120.491517066372     steps=   65 RMS= 0.69390E-02 Markov E=    -120.562785239390     t=     3606.9
guidesymopt> initial guidesym value for identity orientation=    -20.34897054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47553192    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00883054     iterations=     8 aa      1.24704         2.30973        -1.17492    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36766435     iterations=     9 aa      1.36436        0.991665         1.49213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.95703777     iterations=    10 aa     0.904453        0.520482       -0.594041    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52030305     iterations=     9 aa      1.88103         1.23665        0.247528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54468689     iterations=    11 aa     0.592620        -1.73552        0.536006E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77014266     iterations=    11 aa     -1.06228       -0.800419         2.43795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52030305     iterations=     9 aa      2.15010        -1.03087       -0.828216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39396758     iterations=    10 aa     -2.04033       -0.493964E-01     1.09376    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95703777     iterations=    14 aa     0.495138E-01     1.10157         1.22584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69355398     iterations=     7 aa     -1.98714        0.836946        0.156134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54116001     iterations=     8 aa    -0.241264       -0.125893       -0.152455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95703777     iterations=    11 aa      1.21484       -0.469911        -2.16877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81234392     iterations=    13 aa     -1.67950         2.18532         1.32822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95703777     iterations=    11 aa     0.261469        -2.26482        0.954161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65047829     iterations=    18 aa     0.230471        -1.16337         1.58869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81234392     iterations=    12 aa    -0.977008       -0.364012E-01    -1.32013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69355398     iterations=     8 aa    -0.187948        -1.22899        -2.13882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54468689     iterations=     9 aa      1.88210       -0.754578         1.21620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25516287     iterations=     7 aa    -0.164490       -0.410888        -2.71323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54468689     iterations=     9 aa    -0.386638        -1.85081       -0.690856    
guidesymopt> BEST orientation guidesym value     -21.00883054     for aa      1.247043904         2.309732212        -1.174917845     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4915171     RMS=    0.6939019845E-02
guidesymcheck> mean and sd:         0.4386257544        0.3123226034 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4475470759        0.3418238398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.5080540227        2.1691103131       -3.1638635178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59813 E=    -119.945013559932     steps=   81 RMS= 0.72106E-02 Markov E=    -120.491517066372     t=     3606.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59814 E=    -120.491434226327     steps=   76 RMS= 0.65681E-02 Markov E=    -120.491517066372     t=     3607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59815 E=    -119.741464902090     steps=   55 RMS= 0.54219E-02 Markov E=    -120.491434226327     t=     3607.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59816 E=    -120.180156129961     steps=   76 RMS= 0.69090E-02 Markov E=    -120.491434226327     t=     3607.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59817 E=    -120.422163677719     steps=  175 RMS= 0.76566E-02 Markov E=    -120.491434226327     t=     3607.2
guidesymopt> initial guidesym value for identity orientation=    -20.13373647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66719364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45949884     iterations=     9 aa     -1.02723         2.92917        0.387727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45949884     iterations=    16 aa      1.77576         2.31891        0.183429    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66719364     iterations=    12 aa      1.83501         1.02814       -0.310769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05414912     iterations=     9 aa    -0.137252E-02   -0.558330       -0.602084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37783683     iterations=    12 aa     0.203748        0.133650        -1.53126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45078353     iterations=     6 aa     0.959396        0.823555         2.27026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37783683     iterations=    10 aa    -0.678594E-01    0.220439         1.03536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16438423     iterations=     7 aa     -1.42569       -0.898462E-02     1.01159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39043676     iterations=    14 aa    -0.603570        -2.27741         2.08752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25650800     iterations=    13 aa     -1.34570         1.16968         1.26700    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15303872     iterations=    17 aa    -0.404393         1.09350        -2.24154    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68805899     iterations=    19 aa     0.503006        0.734695        0.463900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24061877     iterations=     9 aa      1.50420       -0.692006        0.834174E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56268328     iterations=    14 aa     -1.30532       -0.265048         1.68820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37783683     iterations=     7 aa    -0.217642        0.168821         2.25350    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68805899     iterations=    14 aa      1.65460        -2.23167         1.30623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24159074     iterations=     9 aa     -1.28634         1.42470        0.384032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45949884     iterations=    19 aa      2.62594        -1.38529       -0.285472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66719364     iterations=    10 aa      1.62544         1.31386       -0.106618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67537500     iterations=    13 aa     0.716199       -0.499516        0.514295    
guidesymopt> BEST orientation guidesym value     -20.68805899     for aa      1.654597388        -2.231672451         1.306231643     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4221637     RMS=    0.7656606236E-02
guidesymcheck> mean and sd:         0.4999994259        0.3196685225 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5093601160        0.3369357390 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59818 E=    -119.939206418240     steps=  106 RMS= 0.66529E-02 Markov E=    -120.422163677719     t=     3607.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59819 E=    -119.783379494039     steps=   76 RMS= 0.49657E-02 Markov E=    -120.422163677719     t=     3607.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59820 E=    -120.648831208002     steps=  145 RMS= 0.72279E-02 Markov E=    -120.422163677719     t=     3607.4
guidesymopt> initial guidesym value for identity orientation=    -20.29349226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70990169    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76226275     iterations=     9 aa      1.19235       -0.365633        -1.90651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70990169     iterations=     8 aa      2.07564       -0.593453        0.489456    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76226275     iterations=    19 aa      1.19342       -0.402285        -1.95372    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76226275     iterations=    23 aa      1.14039        0.632012E-02    -1.37744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11573029     iterations=     6 aa     -1.45242        0.558348        0.156764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39317980     iterations=     6 aa      2.03444        -1.23314        0.916358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45836525     iterations=    27 aa     -1.59393       -0.605661        0.401137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58743127     iterations=     6 aa    -0.928166         1.64950         1.01299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38954015     iterations=     8 aa     -1.21275        -1.51831        -1.29267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58051626     iterations=    15 aa     0.373683         1.80362         1.71607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32409251     iterations=     8 aa      1.05477       -0.566078       -0.518839    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76226275     iterations=    20 aa      1.11657        -2.22918         1.36252    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76226275     iterations=    11 aa     -1.08095        -1.82010        0.317541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30618508     iterations=    13 aa    -0.250995        0.134650         2.36636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67921309     iterations=    10 aa     0.851138        -2.08824       -0.482059    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70990169     iterations=    11 aa      1.91657       -0.934674        0.285262    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85537106     iterations=    19 aa     0.844226       -0.145408         1.10278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76226275     iterations=    30 aa      2.79516        -1.30284         1.65109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71700386     iterations=    15 aa    -0.944836       -0.535258       -0.645317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41397573     iterations=    16 aa      2.46608       -0.142645         1.27237    
guidesymopt> BEST orientation guidesym value     -20.85537106     for aa     0.8442256908       -0.1454080221         1.102781291     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6488312     RMS=    0.7227866446E-02
guidesymcheck> mean and sd:         0.4941306459        0.3842244227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.6975302327        1.6975302327       -2.8412528327
guidesymcheck> mean and sd:         0.4784026370        0.3559747964 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7075102261        1.7245401497       -3.3859432195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59821 E=    -120.562598012438     steps=   80 RMS= 0.59093E-02 Markov E=    -120.648831208002     t=     3607.5
guidesymopt> initial guidesym value for identity orientation=    -20.40451671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97759522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94249038     iterations=    12 aa    -0.128184         1.00879         1.67408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50294027     iterations=    19 aa      1.08037         2.16890         1.67760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73687222     iterations=    14 aa     -2.49428         2.02893        0.389505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56297143     iterations=    14 aa      1.48877       -0.662501E-01    0.273253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88009034     iterations=    12 aa     -1.05824        -2.68621         1.60607    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94249038     iterations=     9 aa     0.778023        0.454406       -0.491933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94249038     iterations=    12 aa     0.810137        0.406457       -0.610301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58651852     iterations=    16 aa     0.134992        -1.71314        -1.84595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88009034     iterations=     8 aa     -1.52292        -2.21051         1.51103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34425624     iterations=     8 aa     -2.09599         1.27122       -0.495514    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02459183     iterations=    14 aa     0.175769E-01   -0.931265        -1.38778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48572790     iterations=     6 aa      1.00484        0.919340         1.65509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97759522     iterations=    10 aa     -1.34718         2.08855         1.39658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94249038     iterations=    14 aa      1.03373       -0.520503        -2.30633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64140042     iterations=     8 aa      1.34129        -2.64591        0.187504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58651852     iterations=    13 aa     -1.74863       -0.471911        0.868731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44305151     iterations=    11 aa      1.36748         2.81206       -0.288651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57768920     iterations=    10 aa     0.870116E-01    -2.12925       -0.367281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64416825     iterations=    16 aa     0.846937        -2.41239        0.687954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89799917     iterations=    18 aa     -1.15645       -0.480358         1.98053    
guidesymopt> BEST orientation guidesym value     -21.02459183     for aa     0.1757687435E-01   -0.9312653772        -1.387783019     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5625980     RMS=    0.5909255101E-02
guidesymcheck> mean and sd:         0.4697421550        0.3546075834 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4607363661        0.3344844277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5892153056        3.0676988008       -3.2881964120
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59822 E=    -120.692047162155     steps=   86 RMS= 0.79599E-02 Markov E=    -120.562598012438     t=     3607.5
guidesymopt> initial guidesym value for identity orientation=    -20.48988287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95985205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61117016     iterations=    12 aa      1.67275        -2.55080        0.157232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77645318     iterations=    18 aa    -0.879076E-01   -0.285580         1.46548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77645318     iterations=    12 aa      2.84762        0.459207       -0.144740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39850938     iterations=     8 aa     -1.85042       -0.837274        -1.21777    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72318221     iterations=    11 aa     -1.09707        -1.98765         1.94134    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09036731     iterations=    11 aa     -2.45499       -0.572786         1.00216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65101023     iterations=    13 aa      1.30009         1.27562       -0.816869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65101023     iterations=    11 aa    -0.989984         1.61101         1.11350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95985205     iterations=     8 aa    -0.394087       -0.969061        0.492596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95985205     iterations=    10 aa      2.14203        0.544198       -0.775311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72213416     iterations=    12 aa      1.58287       -0.820569         1.64742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72318221     iterations=     8 aa     -1.38654         1.04261       -0.382476    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09036731     iterations=    11 aa     -1.55428         1.66395       -0.109992E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58900125     iterations=    11 aa      1.53310         1.13726         1.20068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58900125     iterations=    11 aa     0.688261         2.20535         1.93759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61010836     iterations=    17 aa     -2.41597         1.05183       -0.571827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93335607     iterations=     7 aa    -0.552102        0.878693       -0.580906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72213416     iterations=    12 aa      1.55588       -0.847709         1.61828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86087404     iterations=    22 aa     -1.02986        0.234220        -1.92094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95985205     iterations=     9 aa      2.32109        -1.05816        -1.41284    
guidesymopt> BEST orientation guidesym value     -21.09036731     for aa     -2.454992935       -0.5727856273         1.002156171     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6920472     RMS=    0.7959910044E-02
guidesymcheck> mean and sd:         0.4489300198        0.3076976763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5493424243        1.5493424243       -3.4341850871
guidesymcheck> mean and sd:         0.4433003111        0.2960867726 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59823 E=    -120.384330059318     steps=  112 RMS= 0.72572E-02 Markov E=    -120.692047162155     t=     3607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59824 E=    -119.992044433290     steps=   81 RMS= 0.74703E-02 Markov E=    -120.692047162155     t=     3607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59825 E=    -119.942852660029     steps=   75 RMS= 0.72960E-02 Markov E=    -120.692047162155     t=     3607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59826 E=    -119.675803873353     steps=   81 RMS= 0.74120E-02 Markov E=    -120.692047162155     t=     3607.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59827 E=    -119.647706535242     steps=   90 RMS= 0.36791E-02 Markov E=    -120.692047162155     t=     3607.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59828 E=    -120.312420853186     steps=   75 RMS= 0.76400E-02 Markov E=    -120.692047162155     t=     3607.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59829 E=    -120.691415332239     steps=   86 RMS= 0.79394E-02 Markov E=    -120.692047162155     t=     3607.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59830 E=    -120.095784194881     steps=  139 RMS= 0.78789E-02 Markov E=    -120.691415332239     t=     3608.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59831 E=    -119.922552578730     steps=  130 RMS= 0.58016E-02 Markov E=    -120.691415332239     t=     3608.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59832 E=    -120.693052779035     steps=   66 RMS= 0.63275E-02 Markov E=    -120.691415332239     t=     3608.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59833 E=    -120.683719644896     steps=   84 RMS= 0.51910E-02 Markov E=    -120.693052779035     t=     3608.2
guidesymopt> initial guidesym value for identity orientation=    -20.44287345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08058114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93967319     iterations=    10 aa     0.271138        -1.06940        -1.43738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58810379     iterations=     9 aa     -1.31057        0.364265       -0.921948E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96422167     iterations=    20 aa    -0.534686        0.647772       -0.401209    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08058114     iterations=     9 aa     -1.01344       -0.914313        -2.90719    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08058114     iterations=     7 aa     0.170870       -0.911033        -1.09482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74341623     iterations=    10 aa      1.25867       -0.349028        -1.45400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96458005     iterations=    19 aa      2.27091       -0.492779        0.494387    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11903512     iterations=    13 aa     0.237748        -1.12692         1.50090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52545054     iterations=    11 aa     0.580991        -1.33152       -0.234824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64836749     iterations=    10 aa     -1.33958       -0.794140        0.439931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08058114     iterations=    16 aa     0.470982         2.42975       -0.953974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48498430     iterations=     7 aa     -1.35047       -0.333880E-01     2.54447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94798783     iterations=    14 aa      1.11152        0.920300E-01    -1.43102    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94798783     iterations=    24 aa     0.438380        -2.27458        0.995380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96458005     iterations=    12 aa     0.344393         1.04469        -2.21073    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11903512     iterations=     8 aa      1.31876         1.64632       -0.602767E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51501285     iterations=    14 aa    -0.779868        -1.15544       -0.513853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08058114     iterations=    16 aa    -0.394690         2.31196       -0.624602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08058114     iterations=    25 aa     0.729265       -0.497598        0.372579    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50315104     iterations=     8 aa     -2.63436       -0.123400       -0.258587    
guidesymopt> BEST orientation guidesym value     -21.11903512     for aa      1.318759471         1.646323256       -0.6027670824E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6837196     RMS=    0.5190972342E-02
guidesymcheck> mean and sd:         0.5022789572        0.3869179598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9652788396        1.9652788396       -3.7177239930
guidesymcheck> mean and sd:         0.4641834500        0.3219688259 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5141607873        1.7896263244       -2.8933183627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59834 E=    -118.249776691954     steps=   87 RMS= 0.56870E-02 Markov E=    -120.683719644896     t=     3608.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59835 E=    -118.778946918788     steps=  105 RMS= 0.71284E-02 Markov E=    -120.683719644896     t=     3608.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59836 E=    -120.685687668419     steps=   67 RMS= 0.66714E-02 Markov E=    -120.683719644896     t=     3608.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59837 E=    -120.693341893214     steps=   69 RMS= 0.52825E-02 Markov E=    -120.685687668419     t=     3608.4
guidesymopt> initial guidesym value for identity orientation=    -20.43981998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04949173    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93969828     iterations=    12 aa     0.579296       -0.827719       -0.775025    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39190736     iterations=     7 aa      1.37343        -1.39567         1.72313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52455971     iterations=     9 aa     0.387540        -1.47115         2.06088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75493088     iterations=     7 aa    -0.769821        -1.90853        0.788591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64903427     iterations=    16 aa     0.106021       -0.362640         2.71690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89160297     iterations=    16 aa    -0.338804         1.03145        -1.02543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53853311     iterations=    10 aa      1.79507        0.237813       -0.492994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91180334     iterations=    11 aa    -0.212965        -2.47094       -0.941925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44620005     iterations=     8 aa     0.473886       -0.865983         1.20898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89160297     iterations=    10 aa    -0.502655        0.930096       -0.704384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91180334     iterations=    12 aa     0.532684        -2.30450       -0.660327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89615796     iterations=    21 aa      1.20850       -0.109210        -1.76969    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10412479     iterations=    14 aa     0.261163         2.15881        0.579521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04949173     iterations=    10 aa     -2.43566       -0.507264        0.985439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53085861     iterations=     8 aa     0.398876        0.863163         2.39509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91180334     iterations=    14 aa    -0.987771        -2.44342        -1.16327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68106969     iterations=    11 aa      1.41997       -0.968626         1.57818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70344360     iterations=    13 aa     -1.88491        0.613473         1.76201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70344360     iterations=     7 aa      1.84054       -0.493351         1.91291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55667941     iterations=    13 aa     -1.10865        0.365790         1.65353    
guidesymopt> BEST orientation guidesym value     -21.10412479     for aa     0.2611629482         2.158809228        0.5795208070     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6933419     RMS=    0.5282545378E-02
guidesymcheck> mean and sd:         0.5097871277        0.4035142887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1265678421        2.1265678421       -3.7153932487
guidesymcheck> mean and sd:         0.4670102203        0.3208037681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5441388353        1.8195341614       -2.8509198210
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59838 E=    -119.500033687054     steps=   98 RMS= 0.64255E-02 Markov E=    -120.693341893214     t=     3608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59839 E=    -119.950835195575     steps=   77 RMS= 0.65391E-02 Markov E=    -120.693341893214     t=     3608.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59840 E=    -120.081856503642     steps=   75 RMS= 0.70829E-02 Markov E=    -120.693341893214     t=     3608.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59841 E=    -120.692495713217     steps=   77 RMS= 0.69355E-02 Markov E=    -120.693341893214     t=     3608.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59842 E=    -119.761347033946     steps=   75 RMS= 0.72648E-02 Markov E=    -120.692495713217     t=     3608.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59843 E=    -119.638371579233     steps=  118 RMS= 0.66896E-02 Markov E=    -120.692495713217     t=     3608.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59844 E=    -119.900066334325     steps=  115 RMS= 0.73476E-02 Markov E=    -120.692495713217     t=     3608.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59845 E=    -119.743392516713     steps=   95 RMS= 0.75303E-02 Markov E=    -120.692495713217     t=     3608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59846 E=    -120.114900535341     steps=  113 RMS= 0.75475E-02 Markov E=    -120.692495713217     t=     3608.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59847 E=    -120.245558566672     steps=  109 RMS= 0.67600E-02 Markov E=    -120.692495713217     t=     3609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59848 E=    -118.976908601964     steps=   86 RMS= 0.68759E-02 Markov E=    -120.692495713217     t=     3609.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59849 E=    -120.285606041864     steps=   62 RMS= 0.61778E-02 Markov E=    -120.692495713217     t=     3609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59850 E=    -120.693199677995     steps=   56 RMS= 0.63657E-02 Markov E=    -120.692495713217     t=     3609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59851 E=    -119.330134040722     steps=  103 RMS= 0.77295E-02 Markov E=    -120.693199677995     t=     3609.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59852 E=    -120.683565337257     steps=   63 RMS= 0.73439E-02 Markov E=    -120.693199677995     t=     3609.2
guidesymopt> initial guidesym value for identity orientation=    -20.44541492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92260331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57447032     iterations=    14 aa      1.76908        0.542126        0.725804    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96059376     iterations=    11 aa     -1.69010        -1.34519       -0.250056    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96059376     iterations=    14 aa      1.80152        -1.94528         1.42057    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98093101     iterations=     8 aa     0.422193       -0.969386        -1.14381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52744629     iterations=     7 aa      1.83937         1.33919        -2.00207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68422700     iterations=    10 aa    -0.235110       -0.998306E-01   -0.219492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68422700     iterations=     9 aa      2.87326       -0.625794       -0.250274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96059376     iterations=    13 aa    -0.302397         1.10463         1.72170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92260331     iterations=    10 aa      2.06212        -1.08903        0.173645    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12898697     iterations=     8 aa     0.768012         1.98264        0.295995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60589059     iterations=    12 aa      2.97173         1.34805        0.118875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74988210     iterations=    11 aa      1.04934        -1.23895        -2.40899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96059376     iterations=    10 aa     0.550805        0.826769        0.174636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70687390     iterations=    10 aa     -2.08720        0.503998         1.93313    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58397589     iterations=    13 aa     0.336969         1.41324         1.16971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96059376     iterations=    27 aa     0.853615        0.537255       -0.597059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96059376     iterations=     9 aa      1.16619       -0.905378        -2.72753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74224979     iterations=     6 aa     0.828994        -1.24033       -0.984910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57447032     iterations=     8 aa      1.64699       -0.724034       -0.286956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70687390     iterations=    16 aa     -1.52266       -0.812792        -1.61570    
guidesymopt> BEST orientation guidesym value     -21.12898697     for aa     0.7680122684         1.982640444        0.2959947452     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6835653     RMS=    0.7343859757E-02
guidesymcheck> mean and sd:         0.5064841031        0.4046515952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1168540881        2.1168540881       -3.7114979950
guidesymcheck> mean and sd:         0.4626341554        0.3217811633 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4507663767        1.7329629266       -2.8812218627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59853 E=    -120.682395966767     steps=   73 RMS= 0.57191E-02 Markov E=    -120.683565337257     t=     3609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59854 E=    -120.682161111224     steps=   52 RMS= 0.66508E-02 Markov E=    -120.682395966767     t=     3609.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59855 E=    -119.799442629198     steps=   78 RMS= 0.64742E-02 Markov E=    -120.682161111224     t=     3609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59856 E=    -119.202974721346     steps=   95 RMS= 0.79525E-02 Markov E=    -120.682161111224     t=     3609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59857 E=    -120.103110401082     steps=  114 RMS= 0.65343E-02 Markov E=    -120.682161111224     t=     3609.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59858 E=    -119.707865279183     steps=  155 RMS= 0.76645E-02 Markov E=    -120.682161111224     t=     3609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59859 E=    -119.339347016654     steps=   68 RMS= 0.70236E-02 Markov E=    -120.682161111224     t=     3609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59860 E=    -120.011524063254     steps=   59 RMS= 0.74080E-02 Markov E=    -120.682161111224     t=     3609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59861 E=    -119.972239944953     steps=   93 RMS= 0.67437E-02 Markov E=    -120.682161111224     t=     3609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59862 E=    -119.160056825493     steps=   70 RMS= 0.47885E-02 Markov E=    -120.682161111224     t=     3609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59863 E=    -119.607735316493     steps=   73 RMS= 0.64731E-02 Markov E=    -120.682161111224     t=     3609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59864 E=    -120.682631693648     steps=   54 RMS= 0.66402E-02 Markov E=    -120.682161111224     t=     3609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59865 E=    -119.384628189751     steps=   62 RMS= 0.79748E-02 Markov E=    -120.682631693648     t=     3609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59866 E=    -120.692701679272     steps=   68 RMS= 0.56004E-02 Markov E=    -120.682631693648     t=     3609.9
guidesymopt> initial guidesym value for identity orientation=    -20.46604765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00632412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87852111     iterations=    15 aa    -0.381106E-01    0.931854        -1.43422    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12452556     iterations=    21 aa     -2.35712         1.67308         1.39511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68989001     iterations=    15 aa      2.93757        0.275807       -0.235001    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97449813     iterations=    12 aa     -1.86503        -2.18774         1.41561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63556589     iterations=    12 aa      1.77882       -0.227707       -0.881043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73976999     iterations=     8 aa      1.38435        -1.14264       -0.862505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00632412     iterations=    16 aa    -0.765234         1.17744         2.51296    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12452556     iterations=    23 aa      2.26051        -1.59327        -1.33445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89570640     iterations=    10 aa      1.16493        0.265115       -0.618261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62716595     iterations=    10 aa     0.151494        0.327877E-02    -1.18630    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12452556     iterations=    11 aa      1.91812         1.19926       -0.341026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73976999     iterations=    17 aa    -0.455855        -2.42166        -2.12341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87852111     iterations=    18 aa    -0.211356        0.867973        -1.06686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97449813     iterations=    15 aa     0.928347       -0.237528        0.975425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68989001     iterations=    10 aa    -0.234226       -0.868900E-01   -0.905599    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12452556     iterations=    18 aa    -0.982682       -0.113144        -1.40878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63556589     iterations=     9 aa      1.31977         1.10592        0.332414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79289586     iterations=    12 aa     0.339068        -1.65327        -1.60869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97449813     iterations=    12 aa     0.816070       -0.442877        0.519365    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12452556     iterations=    29 aa     0.870699E-01   -0.990896         1.44941    
guidesymopt> BEST orientation guidesym value     -21.12452556     for aa     0.8706993371E-01   -0.9908962674         1.449413866     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6927017     RMS=    0.5600359440E-02
guidesymcheck> mean and sd:         0.4605250374        0.3129361888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4134392964        1.4134392964       -3.7858549147
guidesymcheck> mean and sd:         0.4557750850        0.3178445995 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.5425984499        2.0590418104       -3.7184309233
      34        1.5746950908        2.6992613940       -3.1492987538
guidesymcheck> suggest replacing atom       34 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59867 E=     -120.5955012588 steps=  130 RMS= 0.54596E-02                               t=     3610.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59868 E=     -120.2970913829 steps=   95 RMS= 0.73742E-02                               t=     3610.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59869 E=    -119.255046405763     steps=  115 RMS= 0.64249E-02 Markov E=    -120.692701679272     t=     3610.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59870 E=    -120.017372686319     steps=   70 RMS= 0.63021E-02 Markov E=    -120.692701679272     t=     3610.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59871 E=    -120.692563666236     steps=   71 RMS= 0.56642E-02 Markov E=    -120.692701679272     t=     3610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59872 E=    -120.692839780455     steps=   65 RMS= 0.57964E-02 Markov E=    -120.692563666236     t=     3610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59873 E=    -120.113058951946     steps=  116 RMS= 0.58541E-02 Markov E=    -120.692839780455     t=     3610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59874 E=    -120.165077198143     steps=   74 RMS= 0.78137E-02 Markov E=    -120.692839780455     t=     3610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59875 E=    -119.661244550996     steps=   92 RMS= 0.63503E-02 Markov E=    -120.692839780455     t=     3610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59876 E=    -119.453607053885     steps=  125 RMS= 0.66990E-02 Markov E=    -120.692839780455     t=     3610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59877 E=    -120.395467629652     steps=   99 RMS= 0.73065E-02 Markov E=    -120.692839780455     t=     3610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59878 E=    -120.692702868474     steps=   64 RMS= 0.54589E-02 Markov E=    -120.692839780455     t=     3610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59879 E=    -119.745917571160     steps=   87 RMS= 0.79266E-02 Markov E=    -120.692702868474     t=     3610.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59880 E=    -119.117488413402     steps=   76 RMS= 0.42394E-02 Markov E=    -120.692702868474     t=     3610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59881 E=    -118.952038499166     steps=  129 RMS= 0.42969E-02 Markov E=    -120.692702868474     t=     3610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59882 E=    -119.097642230424     steps=   89 RMS= 0.76729E-02 Markov E=    -120.692702868474     t=     3610.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59883 E=    -119.993791786777     steps=   84 RMS= 0.61749E-02 Markov E=    -120.692702868474     t=     3610.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59884 E=    -120.369972133656     steps=  139 RMS= 0.71668E-02 Markov E=    -120.692702868474     t=     3610.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59885 E=    -119.378920269985     steps=  137 RMS= 0.62389E-02 Markov E=    -120.692702868474     t=     3611.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59886 E=    -120.035002136037     steps=  104 RMS= 0.78625E-02 Markov E=    -120.692702868474     t=     3611.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59887 E=    -120.683874030833     steps=   93 RMS= 0.74748E-02 Markov E=    -120.692702868474     t=     3611.1
guidesymopt> initial guidesym value for identity orientation=    -20.49570221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14905325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54928815     iterations=     7 aa     0.159454       -0.545589         1.22792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60646196     iterations=     9 aa     -1.08681        0.866189E-01    0.579418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45622021     iterations=     8 aa     -2.15450       -0.458079        -1.55508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60836462     iterations=     9 aa     -1.48338        0.640852        -1.38927    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14905325     iterations=    16 aa     -2.31354        0.628851        -1.09481    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14615755     iterations=    23 aa     -1.07509        0.315958        -2.12428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60836462     iterations=    12 aa    -0.427030         2.08385         1.82444    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14905325     iterations=    12 aa    -0.654251        -2.11841        0.595179    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14905325     iterations=     9 aa     -2.20780         1.26049        -1.30498    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14905325     iterations=     9 aa    -0.123027E-01    -2.30987        0.905645    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14615755     iterations=    11 aa      2.19176        -1.76090        -1.35792    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14905325     iterations=    13 aa     0.283919        -2.34614         1.02839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72084874     iterations=    10 aa     0.295920        -1.50453        0.221976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05819080     iterations=    14 aa    -0.472930        -1.12563        -2.25554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69820578     iterations=    11 aa      1.89635        -2.50854       -0.372272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54042776     iterations=    13 aa    -0.997142         1.42832        0.221416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72084874     iterations=    10 aa    -0.366507E-01     1.61216       -0.497339E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14615755     iterations=    14 aa     0.551513E-02   -0.974296         1.30648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56810077     iterations=     7 aa     0.428318        0.836158         1.55272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87335709     iterations=    10 aa     0.482695        -2.15852       -0.575890    
guidesymopt> BEST orientation guidesym value     -21.14905325     for aa     -2.313542820        0.6288511323        -1.094807933     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6838740     RMS=    0.7474771245E-02
guidesymcheck> mean and sd:         0.4654562796        0.3038505501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4639940132        0.3111488594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6213302616        2.3065153958       -3.4532384832
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59888 E=    -120.095301688203     steps=  100 RMS= 0.50067E-02 Markov E=    -120.683874030833     t=     3611.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59889 E=    -120.534729087544     steps=   67 RMS= 0.64785E-02 Markov E=    -120.683874030833     t=     3611.2
guidesymopt> initial guidesym value for identity orientation=    -20.46461973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96460036    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08705647     iterations=     8 aa      1.09454        0.251128E-01     1.51316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46937593     iterations=    11 aa      1.71921        0.876628        -1.06834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00726558     iterations=    25 aa      2.26718        -1.49020        -1.30792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82621749     iterations=    15 aa      1.47930        -2.87154       -0.418112    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13984720     iterations=    12 aa    -0.413476         1.14695         2.15017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75055350     iterations=    17 aa     -1.46642        0.697397       -0.409120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88450694     iterations=    11 aa    -0.740069         2.37126         1.28255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42271480     iterations=     7 aa    -0.609167         2.14684        0.406494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96460036     iterations=    12 aa      1.38968         2.75866         1.33644    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13984720     iterations=    15 aa      1.03889        0.578613E-01    -1.22877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55548882     iterations=     8 aa     0.182877        0.585096E-01    -1.23541    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13984720     iterations=    12 aa     -1.86676        -1.12597       -0.209784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42271480     iterations=    11 aa     0.597839         2.12648       -0.205263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63621854     iterations=    11 aa     0.479668E-01   -0.180805        -1.32684    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13984720     iterations=     6 aa    -0.250591         1.13427         1.92663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08705647     iterations=    15 aa     -2.03813        -1.84337         1.46773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71385436     iterations=    19 aa    -0.203498        -1.53210       -0.300600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75055350     iterations=     6 aa    -0.739785        -1.96433         1.98831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00726558     iterations=     9 aa      2.42115       -0.771802        -1.13034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08705647     iterations=    16 aa    -0.732722        -1.10076        -2.41497    
guidesymopt> BEST orientation guidesym value     -21.13984720     for aa     -1.866756272        -1.125971459       -0.2097842769     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5347291     RMS=    0.6478534770E-02
guidesymcheck> mean and sd:         0.4438598616        0.2713832603 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4628556747        0.3138422387 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7218820083        2.4431967342       -3.2934026977
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59890 E=    -120.435694501731     steps=  162 RMS= 0.72136E-02 Markov E=    -120.534729087544     t=     3611.4
guidesymopt> initial guidesym value for identity orientation=    -20.51159602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93093699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21555629     iterations=     6 aa    -0.436588        0.599625         1.20636    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84814567     iterations=    23 aa      1.24905         1.86410        0.140367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58024886     iterations=     9 aa      1.95400       -0.643644         1.63348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84814567     iterations=    15 aa    -0.594549E-01   -0.964034         1.22111    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03816325     iterations=    14 aa     0.875858        0.497418       -0.591678    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93093699     iterations=    30 aa      1.99589         2.08339         1.26653    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03816325     iterations=    16 aa     -2.27591         1.21711        -1.35490    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86819762     iterations=     8 aa      2.82899        -1.20392       -0.306269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93093699     iterations=    16 aa      2.39817         1.10753         1.08426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37438022     iterations=    11 aa     0.471393         1.72424        0.248310    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26219099     iterations=    13 aa     0.938222       -0.251485        0.716440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84814567     iterations=    13 aa     -1.00932         2.32559         1.10931    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30619598     iterations=     8 aa    -0.561774       -0.670089        -2.73874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86819762     iterations=     7 aa    -0.187598       -0.980691E-01   -0.858543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03816325     iterations=    20 aa      1.17047       -0.514576        -2.24778    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46616081     iterations=     7 aa    -0.208946         1.11723       -0.815322E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03816325     iterations=    12 aa    -0.212735E-01     1.08293         1.36730    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26219099     iterations=    19 aa    -0.600524         2.21091       -0.716799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75051750     iterations=    12 aa    -0.817658        0.122152        -1.73762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60151193     iterations=    18 aa     0.993221        -1.28672        0.927458    
guidesymopt> BEST orientation guidesym value     -21.26219099     for aa    -0.6005244378         2.210905427       -0.7167986622     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4356945     RMS=    0.7213624776E-02
guidesymcheck> mean and sd:         0.4276827587        0.3585624621 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3842312386        0.2807729628 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59891 E=    -118.707828754780     steps=  103 RMS= 0.79787E-02 Markov E=    -120.435694501731     t=     3611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59892 E=    -119.359053568951     steps=   66 RMS= 0.68562E-02 Markov E=    -120.435694501731     t=     3611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59893 E=    -120.436149433903     steps=  106 RMS= 0.53300E-02 Markov E=    -120.435694501731     t=     3611.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59894 E=    -120.338542267818     steps=   76 RMS= 0.78324E-02 Markov E=    -120.436149433903     t=     3611.6
guidesymopt> initial guidesym value for identity orientation=    -20.57295841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91170410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07232466     iterations=    27 aa      1.96593        -2.21454        -1.39507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70131859     iterations=    13 aa     -1.00028        -1.82045         1.87286    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39693305     iterations=    14 aa     0.407405       -0.888302       -0.896052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69635037     iterations=     9 aa     0.120433        0.112789E-01    -1.09477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83876244     iterations=     9 aa     -2.39385        0.264598        -2.35291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80696089     iterations=     9 aa     0.435077E-01    -2.60199        0.576344    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.39693305     iterations=    10 aa    -0.372741        -1.14630        -2.23189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07232466     iterations=    13 aa     0.123996         2.33983        0.665448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41072863     iterations=     7 aa     0.475928         1.66122        -1.62194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59266890     iterations=    11 aa      1.32838       -0.536985        -1.00812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89960901     iterations=     8 aa     0.403809        -2.31858       -0.204631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96643216     iterations=    19 aa    -0.151589         2.65999        0.740270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82545436     iterations=    12 aa     0.497819E-02     1.04102         2.17754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96643216     iterations=    14 aa    -0.497197       -0.430038        0.729948E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07232466     iterations=    30 aa    -0.610233       -0.648246       -0.119579    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39693305     iterations=     8 aa    -0.351958        -1.14447        -2.20416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04648632     iterations=    17 aa     -1.94806        -1.00691       -0.322098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78827366     iterations=    10 aa     -1.00147        -1.23664         1.57912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91170410     iterations=    13 aa    -0.212282        0.872212       -0.816834    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07232466     iterations=     7 aa    -0.316095       -0.848637        0.623769    
guidesymopt> BEST orientation guidesym value     -21.39693305     for aa    -0.3727410649        -1.146304323        -2.231886204     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3385423     RMS=    0.7832416493E-02
guidesymcheck> mean and sd:         0.3956241124        0.3697169694 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      64        1.7329469740        1.7329469740       -3.6118834875
      34        1.8376527724        1.8376527724       -3.2590988412
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59895 E=     -119.8202649597 steps=   67 RMS= 0.70630E-02                               t=     3611.7
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59896 E=     -119.6051057865 steps=   91 RMS= 0.48152E-02                               t=     3611.7
guidesymcheck> mean and sd:         0.4047984350        0.3581174330 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8002279332        2.5627750940       -3.0198124083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59897 E=    -119.467906920342     steps=   66 RMS= 0.73511E-02 Markov E=    -120.338542267818     t=     3611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59898 E=    -120.380835367333     steps=  120 RMS= 0.60528E-02 Markov E=    -120.338542267818     t=     3611.8
guidesymopt> initial guidesym value for identity orientation=    -20.59896830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98677577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94609080     iterations=     7 aa     0.646455E-01    -2.38262       -0.368456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98677577     iterations=    28 aa     -1.09556       -0.421511E-01     1.60917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83504297     iterations=    15 aa      1.31094       -0.950726        -2.34725    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.52933726     iterations=    11 aa     -2.30980       -0.160220        0.800230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06750483     iterations=     9 aa      1.44212        -2.22943         1.37978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57442154     iterations=    13 aa      2.84531        0.375202        -1.17037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87744501     iterations=     7 aa    -0.427764        -1.81960         2.22451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04110228     iterations=    15 aa    -0.799201        0.265709        -2.00549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57145785     iterations=    14 aa     0.696292        -2.82734        0.555193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42587735     iterations=    12 aa     -1.64724       -0.808415         1.94063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06750483     iterations=    16 aa    -0.375967        -2.24422        0.743763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98560118     iterations=    10 aa     -1.04329         1.22542        -2.88434    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06750483     iterations=    12 aa    -0.239376         1.12964         1.89680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49245627     iterations=    19 aa     0.835239         1.55775       -0.287417E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49245627     iterations=     7 aa    -0.927768         1.75861         1.33426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72377219     iterations=     9 aa     -2.38439        -1.86949        0.148300E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06750483     iterations=    11 aa      1.09803       -0.486390        -2.08402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83952667     iterations=    19 aa      2.32777       -0.787534E-01    -2.34298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33811343     iterations=     8 aa      2.25257        0.276756        -1.58059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06750483     iterations=    18 aa     -1.78240         2.18959        -1.48434    
guidesymopt> BEST orientation guidesym value     -21.52933726     for aa     -2.309803848       -0.1602199185        0.8002299432     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3808354     RMS=    0.6052767783E-02
guidesymcheck> mean and sd:         0.3889881417        0.3452627062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5523815793        1.5523815793       -3.2048804738
guidesymcheck> mean and sd:         0.3857578865        0.3569444340 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.6538040557        1.6752890704       -3.6546412700
      34        1.7417655086        2.7473052928       -3.2016733999
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59899 E=     -119.8220336148 steps=   79 RMS= 0.71034E-02                               t=     3611.9
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59900 E=     -119.0101406350 steps=   93 RMS= 0.76110E-02                               t=     3612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59901 E=    -120.037182702644     steps=  120 RMS= 0.62724E-02 Markov E=    -120.380835367333     t=     3612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59902 E=    -120.379245326506     steps=   71 RMS= 0.71336E-02 Markov E=    -120.380835367333     t=     3612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59903 E=    -119.876760395609     steps=   64 RMS= 0.67978E-02 Markov E=    -120.379245326506     t=     3612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59904 E=    -120.379113876099     steps=   59 RMS= 0.57771E-02 Markov E=    -120.379245326506     t=     3612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59905 E=    -119.866382143639     steps=  124 RMS= 0.63964E-02 Markov E=    -120.379113876099     t=     3612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59906 E=    -119.152162360215     steps=   98 RMS= 0.73339E-02 Markov E=    -120.379113876099     t=     3612.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59907 E=    -120.379485442398     steps=   53 RMS= 0.69314E-02 Markov E=    -120.379113876099     t=     3612.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59908 E=    -118.820525550476     steps=  114 RMS= 0.75854E-02 Markov E=    -120.379485442398     t=     3612.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59909 E=    -119.833708967746     steps=   52 RMS= 0.69457E-02 Markov E=    -120.379485442398     t=     3612.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59910 E=    -120.378375435508     steps=   62 RMS= 0.67513E-02 Markov E=    -120.379485442398     t=     3612.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59911 E=    -119.760347802770     steps=   67 RMS= 0.75904E-02 Markov E=    -120.378375435508     t=     3612.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59912 E=    -119.697994249592     steps=  131 RMS= 0.57886E-02 Markov E=    -120.378375435508     t=     3612.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59913 E=    -119.426701882048     steps=   96 RMS= 0.65546E-02 Markov E=    -120.378375435508     t=     3612.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59914 E=    -119.442448963981     steps=  144 RMS= 0.74880E-02 Markov E=    -120.378375435508     t=     3612.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59915 E=    -119.092040637562     steps=  121 RMS= 0.69436E-02 Markov E=    -120.378375435508     t=     3612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59916 E=    -119.841875879724     steps=  115 RMS= 0.75209E-02 Markov E=    -120.378375435508     t=     3612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59917 E=    -120.256838488137     steps=   68 RMS= 0.75737E-02 Markov E=    -120.378375435508     t=     3612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59918 E=    -120.380851582460     steps=  115 RMS= 0.57318E-02 Markov E=    -120.378375435508     t=     3613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59919 E=    -120.083398836888     steps=   89 RMS= 0.67159E-02 Markov E=    -120.380851582460     t=     3613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59920 E=    -120.209439607603     steps=   85 RMS= 0.74796E-02 Markov E=    -120.380851582460     t=     3613.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59921 E=    -120.379755738597     steps=   91 RMS= 0.66896E-02 Markov E=    -120.380851582460     t=     3613.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59922 E=    -120.195321793080     steps=   59 RMS= 0.71420E-02 Markov E=    -120.379755738597     t=     3613.2
guidesymopt> initial guidesym value for identity orientation=    -20.56225060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13582740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48753871     iterations=     8 aa      1.23760       -0.887505        -1.39450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03750930     iterations=    10 aa      1.94688        0.938725       -0.433241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01845024     iterations=    11 aa    -0.546120       -0.389841       -0.254622    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.50139721     iterations=    12 aa      1.03409       -0.362852E-01     1.19099    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.50139721     iterations=     8 aa     0.933293         1.11054         2.75891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01845024     iterations=    10 aa     -3.04030         1.19629         1.02575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03944361     iterations=    13 aa      1.74073        -2.52706        -1.40073    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48753871     iterations=    13 aa     0.308862        -2.32450         1.91024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64726891     iterations=    13 aa     0.538246         1.74116       -0.649987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75676545     iterations=     9 aa    -0.577504E-01   -0.137722        0.539670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62578500     iterations=     9 aa     0.638382         2.17324        -2.16695    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.50139721     iterations=     9 aa    -0.975784         1.98900       -0.485224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76681695     iterations=    15 aa    -0.771111         1.42540        -1.59086    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41661875     iterations=     6 aa     -1.12273       -0.821975       -0.765539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01981964     iterations=    12 aa     0.932175        0.296758       -0.738512    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62578500     iterations=     9 aa      1.51045        0.597220         1.05061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64726891     iterations=    10 aa     -1.46310       -0.848146        -1.93609    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.50139721     iterations=    16 aa    -0.781725         2.09628       -0.593456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01845024     iterations=    13 aa    -0.609169       -0.299117       -0.569121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45907958     iterations=    12 aa     -2.11805        0.338200        -2.17779    
guidesymopt> BEST orientation guidesym value     -21.50139721     for aa      1.034094833       -0.3628519077E-01     1.190991848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1953218     RMS=    0.7142039527E-02
guidesymcheck> mean and sd:         0.3837130155        0.3401426471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6576405526        1.6576405526       -3.1300223140
guidesymcheck> mean and sd:         0.3757741326        0.3208737888 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59923 E=    -120.379064840800     steps=   93 RMS= 0.63030E-02 Markov E=    -120.195321793080     t=     3613.3
guidesymopt> initial guidesym value for identity orientation=    -20.56632677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07619901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50546652     iterations=     8 aa     -1.32862       -0.598913        -1.13308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96686993     iterations=    16 aa    -0.854673E-01   -0.135778        0.285248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97092298     iterations=     6 aa      1.19448        -1.66301        0.315410E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07880560     iterations=    19 aa    -0.655638       -0.236020       -0.823063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18868894     iterations=    17 aa    -0.131575       -0.911493         1.01947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96686993     iterations=     9 aa      2.24469         1.96494       -0.350131E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32899771     iterations=     5 aa     0.732382        -1.89572         2.30225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68860112     iterations=    12 aa     0.852280         1.77428         1.95092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81399823     iterations=    11 aa     0.502132        0.277201        0.831919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07880560     iterations=    13 aa      2.53897        -1.01512       -0.879444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96686993     iterations=    11 aa    -0.106195       -0.119550       -0.430520E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77982131     iterations=    16 aa    -0.651333        -1.62656         2.04523    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.54814951     iterations=    12 aa      1.47311         2.28123        -1.39650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81219119     iterations=    12 aa    -0.236321        -1.57993       -0.341754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60898769     iterations=    19 aa     -2.11031        0.563595         1.31221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46424261     iterations=    11 aa     -1.84558       -0.828663        0.456711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96686993     iterations=    19 aa    -0.834542         2.92959        0.202986    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77982131     iterations=    14 aa     0.504663         2.25230         1.87750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02213164     iterations=    11 aa      1.20440       -0.282907        -1.96072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18868894     iterations=    17 aa    -0.571599       -0.666712       -0.348709E-01
guidesymopt> BEST orientation guidesym value     -21.54814951     for aa      1.473112007         2.281226456        -1.396497102     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3790648     RMS=    0.6302966216E-02
guidesymcheck> mean and sd:         0.3851070193        0.3402115758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.5488127183        1.5488127183       -3.2090769599
guidesymcheck> mean and sd:         0.3805141288        0.3508883570 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.5488127184        1.5669597668       -3.6781101623
      34        1.7758580896        2.6470113410       -3.1650011885
guidesymcheck> suggest replacing atom       34 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59924 E=     -119.8238936221 steps=   59 RMS= 0.66473E-02                               t=     3613.3
guidesymcheck> suggest replacing atom       64 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59925 E=     -119.5201669402 steps=  129 RMS= 0.74229E-02                               t=     3613.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59926 E=    -120.312951512358     steps=  129 RMS= 0.48926E-02 Markov E=    -120.379064840800     t=     3613.5
guidesymopt> initial guidesym value for identity orientation=    -20.48820542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87053107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56129633     iterations=    19 aa    -0.204954         2.95687       -0.970168    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14310305     iterations=    13 aa     -2.36727       -0.282442        0.998704    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64635797     iterations=    10 aa     0.694511        -1.49442        -1.17445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64635797     iterations=    22 aa      1.39538       -0.613321       -0.420322E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.14310305     iterations=     8 aa     -1.40107         1.67228       -0.662094E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14310305     iterations=    14 aa     0.866446       -0.452754        0.614376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66669126     iterations=    22 aa    -0.174948       -0.666596E-02    -1.70852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56042745     iterations=    11 aa      1.84869        -1.35995       -0.519576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47547577     iterations=    10 aa      2.09008         1.03992        -1.55685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66669126     iterations=    18 aa     -3.04078        0.961485        0.230108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60958277     iterations=     7 aa    -0.778133        0.650572        -2.95025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47521816     iterations=    12 aa    -0.287497        -1.91741         1.91414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50931085     iterations=    14 aa     -1.30549        0.713538         2.50431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84066302     iterations=    14 aa      1.29214         1.71990        0.319692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84066302     iterations=    15 aa      1.82377         1.11335       -0.123825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84066302     iterations=    10 aa     -1.03215        0.895900        -2.42935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84066302     iterations=    22 aa    -0.271405         2.37162         1.12868    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14310305     iterations=    17 aa      1.12361        0.383715         2.07443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87053107     iterations=    13 aa    -0.600997        0.697494        0.432402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87053107     iterations=    12 aa      2.45633       -0.199515         1.02555    
guidesymopt> BEST orientation guidesym value     -21.14310305     for aa     -1.401074664         1.672278666       -0.6620940602E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3129515     RMS=    0.4892627157E-02
guidesymcheck> mean and sd:         0.4146230552        0.2735952953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4280802495        1.4280802495       -3.6506318407
guidesymcheck> mean and sd:         0.4113468738        0.2542648296 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59927 E=    -119.800351271266     steps=  114 RMS= 0.73253E-02 Markov E=    -120.312951512358     t=     3613.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59928 E=    -120.327515461501     steps=  105 RMS= 0.67091E-02 Markov E=    -120.312951512358     t=     3613.6
guidesymopt> initial guidesym value for identity orientation=    -20.61344009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47965760    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02219525     iterations=    21 aa    -0.233500        -2.30076       -0.638469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10579587     iterations=    14 aa      1.10752        -1.90680       -0.350797    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65049169     iterations=     5 aa    -0.184966        -1.86156         1.06271    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.47965760     iterations=     9 aa     0.800606       -0.519127        0.479172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63024834     iterations=     7 aa     -1.73703        0.848393         1.74087    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47965760     iterations=    17 aa     -1.72599         1.36969        0.183425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06391984     iterations=    22 aa      2.19727        0.221414       -0.632697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63571412     iterations=    13 aa      1.20308        -2.92445        0.496526E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47965760     iterations=    21 aa     -1.50285         1.60323        0.189219E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47965760     iterations=    10 aa     0.998398       -0.170210         1.22509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98825468     iterations=    11 aa      1.03304       -0.130706        -1.64319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63024834     iterations=     6 aa     0.209997        -1.53910        0.313081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78674753     iterations=    10 aa     0.649906       -0.262132E-01   -0.725039    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.47965760     iterations=    17 aa     -2.19531        0.585985        0.629698    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47965760     iterations=     7 aa    -0.811980         2.07382       -0.403819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78443448     iterations=     9 aa    -0.272292       -0.458631        0.697283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63569882     iterations=     7 aa      1.05130         1.21613         1.31551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63571412     iterations=    17 aa     0.620761        -3.09412        0.549861E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56570068     iterations=     9 aa      1.53244       -0.597375        0.720904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06391984     iterations=     7 aa    -0.461821       -0.927546        0.836516    
guidesymopt> BEST orientation guidesym value     -21.47965760     for aa     -1.725994396         1.369690111        0.1834251046     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3275155     RMS=    0.6709079249E-02
guidesymcheck> mean and sd:         0.3538042949        0.2405684487 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.1905242690        1.1905242690       -3.6538316438
guidesymcheck> mean and sd:         0.3343703429        0.1990231946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59929 E=    -119.564775267599     steps=   99 RMS= 0.74722E-02 Markov E=    -120.327515461501     t=     3613.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59930 E=    -120.172998341958     steps=  158 RMS= 0.74168E-02 Markov E=    -120.327515461501     t=     3613.8
guidesymopt> initial guidesym value for identity orientation=    -20.30006625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60138290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48755191     iterations=     7 aa     -1.49586         1.01476         1.38778    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45264049     iterations=     8 aa     -1.67415         1.37769        0.114965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74754861     iterations=    11 aa    -0.307144E-01   -0.653970         1.23024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79431136     iterations=    11 aa     0.146434         1.30079       -0.785350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57061156     iterations=    13 aa     0.141551        0.885119E-01   -0.238224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14199598     iterations=    11 aa     0.563109E-01     1.03917        -1.45286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74754861     iterations=     8 aa      2.54088        0.600464       -0.503260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86946349     iterations=    13 aa     0.814701        -1.17962         2.72211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48755191     iterations=    13 aa     0.671733        -1.41404        0.621967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74754861     iterations=     9 aa     0.233977       -0.688408         1.94821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71927126     iterations=    20 aa     -1.25233        0.158773        -2.06982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59878974     iterations=     9 aa     0.496053         2.84948        0.154274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73969764     iterations=    13 aa     0.638639       -0.964154         2.39385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66634982     iterations=    10 aa     0.740597        -1.91442        -2.11597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63642841     iterations=     7 aa     0.425991        0.506558        0.895196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77927296     iterations=    18 aa     0.838129        0.404870       -0.499773    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.45264049     iterations=    12 aa     -2.28521        0.132911        0.810535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57061156     iterations=    20 aa     -2.87389         1.01033       -0.216167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14199598     iterations=    12 aa    -0.275239        0.932792       -0.830336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68235584     iterations=    18 aa     0.420157       -0.122075        0.458562    
guidesymopt> BEST orientation guidesym value     -21.45264049     for aa     -1.674152456         1.377686620        0.1149650258     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1729983     RMS=    0.7416759558E-02
guidesymcheck> mean and sd:         0.3577520220        0.2788650443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.3158610766        1.3158610766       -3.2197325669
guidesymcheck> mean and sd:         0.3411373016        0.2441260595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.2768666805        1.6779956348       -3.6879184119
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59931 E=    -120.010578085853     steps=   78 RMS= 0.48253E-02 Markov E=    -120.172998341958     t=     3613.9
guidesymopt> initial guidesym value for identity orientation=    -20.34860585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45058851    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87293640     iterations=    29 aa      1.51051        -2.23992         1.19772    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87293640     iterations=    20 aa     0.754354        -2.42276         1.00296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49185639     iterations=    11 aa     0.615362E-01    -2.07520        -1.91151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40935309     iterations=     8 aa      2.35163       -0.326973        -1.88297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51207040     iterations=     7 aa    -0.425241        -1.90666         1.64699    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87293640     iterations=     9 aa    -0.682005        -2.23105        0.465689    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13185275     iterations=    19 aa     0.356346E-01    -2.30836       -0.789557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87293640     iterations=    14 aa    -0.516704        0.972557         2.28879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40339562     iterations=     6 aa     0.434488E-01     1.70996        0.472372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56984878     iterations=     8 aa      1.42850         2.64564       -0.708811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87293640     iterations=    15 aa    -0.316641        0.977749         1.97509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98278946     iterations=    16 aa    -0.143553       -0.930624         1.38969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87293640     iterations=     8 aa     0.270863        -2.43832        0.846970    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.34416753     iterations=     9 aa     0.710664E-01    -1.09380        -1.29171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35778386     iterations=     9 aa     -2.45094        0.771335         1.53269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56984878     iterations=    15 aa     -2.48232        -1.46656        0.622386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98278946     iterations=    20 aa     0.986077         2.10778        0.475059    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43882371     iterations=     9 aa      1.46345       -0.179449       -0.803960E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56984878     iterations=     7 aa    -0.873753E-01   -0.569597        -2.17953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55201272     iterations=    12 aa      2.56074        -1.89765       -0.679650    
guidesymopt> BEST orientation guidesym value     -21.34416753     for aa     0.7106644602E-01    -1.093798428        -1.291705594     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0105781     RMS=    0.4825332438E-02
guidesymcheck> mean and sd:         0.3889849189        0.2820687941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4283484481        1.4283484481       -3.3541816955
guidesymcheck> mean and sd:         0.3857080050        0.2837342516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4443292259        1.8284103113       -3.7924994085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59932 E=    -120.002740924427     steps=  201 RMS= 0.75590E-02 Markov E=    -120.010578085853     t=     3614.1
guidesymopt> initial guidesym value for identity orientation=    -20.51576054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96997913    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52716839     iterations=     9 aa     -2.26193       -0.601343E-02    0.947932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.26191041     iterations=    11 aa    -0.224999        -2.40743        0.719575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96997913     iterations=    15 aa    -0.840901       -0.439942       -0.576953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76765023     iterations=     7 aa     0.295633       -0.360791       -0.454691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58828613     iterations=     6 aa     -1.76218       -0.307962         2.46657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96997913     iterations=    20 aa      1.28779         1.79893        0.173102    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.52716839     iterations=    19 aa     0.897615         1.70595         3.18306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74031949     iterations=     7 aa    -0.156961        -1.52990       -0.300837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05295642     iterations=    13 aa      2.39674        0.843342         1.00060    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52716839     iterations=    12 aa     0.720645       -0.748404        0.282616E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70242750     iterations=    11 aa     0.421784        0.190755        0.739052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96997913     iterations=    27 aa      2.37765       -0.219842       -0.933263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57118244     iterations=    12 aa     -1.66896        0.472876       -0.816456    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.52716839     iterations=    10 aa     -2.29343       -0.771135         1.25964    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.52716839     iterations=     8 aa      1.19186        0.180478         1.73901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57118244     iterations=     9 aa      1.48549       -0.359703       -0.817099    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96997913     iterations=    13 aa      2.38752       -0.488054        -1.03170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96997913     iterations=    11 aa     -1.01251       -0.735857E-01    -1.32849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47370511     iterations=     8 aa      1.78402       -0.851656         2.01308    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82020780     iterations=    11 aa    -0.228797        0.800051       -0.310816    
guidesymopt> BEST orientation guidesym value     -21.52716839     for aa     0.7206445579       -0.7484043612        0.2826158025E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0027409     RMS=    0.7558994571E-02
guidesymcheck> mean and sd:         0.3575641659        0.2587231848 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.1353598661        1.1353598661       -3.2141443066
guidesymcheck> mean and sd:         0.3913698628        0.3069079517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59933 E=    -119.884770356733     steps=  175 RMS= 0.74378E-02 Markov E=    -120.002740924427     t=     3614.2
guidesymopt> initial guidesym value for identity orientation=    -20.46019057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18001337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27480925     iterations=     9 aa    -0.603021        0.117823        -1.04227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65532083     iterations=    26 aa     0.427372       -0.815468        -2.30337    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.64973191     iterations=    10 aa     0.768612       -0.676914        0.177242    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54792187     iterations=     6 aa      2.48291        0.589307        0.322849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98485575     iterations=    11 aa     -1.02102        0.621433        -2.24416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01797159     iterations=    16 aa    -0.271546        -2.38911       -0.672900    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01797159     iterations=    11 aa      1.26227        -1.92645        0.146889E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02095759     iterations=    14 aa      1.67532        0.846380        0.796890    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.64973191     iterations=    10 aa      1.19644        0.471189         2.13123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74807896     iterations=    15 aa    -0.539677       -0.851790E-01    -1.69191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03882570     iterations=    13 aa    -0.402098        0.677882       -0.560018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65532083     iterations=     8 aa     0.135310        -2.88584         1.07954    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64973191     iterations=    14 aa     -2.23937        0.178997        0.849577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64712631     iterations=    16 aa      1.05397         1.45467         1.98801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17643875     iterations=     9 aa     -1.89037        -1.15892       -0.155639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98755244     iterations=    13 aa      1.96474        0.359480       -0.439202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62236738     iterations=     7 aa     0.303494       -0.221043        -1.59480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.17643875     iterations=    24 aa     0.799228        0.479375       -0.278626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50336580     iterations=     8 aa      1.41948        0.728420        -2.08291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01797159     iterations=     9 aa     0.761690E-01    0.894235        -1.21986    
guidesymopt> BEST orientation guidesym value     -21.64973191     for aa     0.7686119622       -0.6769139455        0.1772422780     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8847704     RMS=    0.7437840425E-02
guidesymcheck> mean and sd:         0.3277393151        0.2287781408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.0697143802        1.0697143802       -3.2355021132
guidesymcheck> mean and sd:         0.3553360358        0.2907913102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5261977861        1.8753751564       -3.5948249273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59934 E=    -118.316856872189     steps=   94 RMS= 0.64009E-02 Markov E=    -119.884770356733     t=     3614.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59935 E=    -119.663002214530     steps=  160 RMS= 0.76506E-02 Markov E=    -119.884770356733     t=     3614.4
guidesymopt> initial guidesym value for identity orientation=    -20.56138503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22920730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22920730     iterations=     8 aa    -0.927701        0.429343         1.08451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70150196     iterations=    19 aa     -1.39412        -1.04647        -1.63112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04810673     iterations=    11 aa     -1.08038        -1.82634        0.649570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13832656     iterations=     8 aa     0.747581        -2.18447       -0.478185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.19700961     iterations=     7 aa     0.717409        0.449060       -0.369757    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.58192288     iterations=    16 aa     -1.56394       -0.831348        -3.08480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39219807     iterations=     9 aa    -0.185154        -1.84467         1.61166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04810673     iterations=    12 aa    -0.439365E-02    -2.33089         1.22962    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.58192288     iterations=     7 aa      1.12746       -0.394166E-01     1.46291    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.58192288     iterations=    14 aa    -0.176344        -1.13685        -1.59052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39219807     iterations=     9 aa     -1.52178        0.948492        -1.44849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69036321     iterations=     7 aa    -0.374997       -0.118668        -1.47048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39628673     iterations=     7 aa     -1.04449        -1.67500       -0.744962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19700961     iterations=    17 aa     0.892066        0.104604        -1.19797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69932324     iterations=    15 aa     -1.22977       -0.745942         1.09347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90364139     iterations=    18 aa    -0.783148       -0.609747       -0.247100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13832656     iterations=    11 aa     0.394232         1.02018        -2.12806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54741275     iterations=     7 aa      1.67292         2.01531       -0.837501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55204737     iterations=     9 aa     -1.17566         2.39757       -0.770759E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.22920730     iterations=    10 aa     -1.34455        -2.07410        -1.16964    
guidesymopt> BEST orientation guidesym value     -21.58192288     for aa     -1.563940714       -0.8313477518        -3.084803840     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6630022     RMS=    0.7650648779E-02
guidesymcheck> mean and sd:         0.3467224873        0.2472453813 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3763698955        0.3315041304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6844201395        2.2368026878       -3.6246288569
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59936 E=    -118.790524535717     steps=  136 RMS= 0.67015E-02 Markov E=    -119.663002214530     t=     3614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59937 E=    -119.548425621228     steps=   84 RMS= 0.63482E-02 Markov E=    -119.663002214530     t=     3614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59938 E=    -119.069226243046     steps=  245 RMS= 0.68010E-02 Markov E=    -119.663002214530     t=     3614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59939 E=    -120.529853932188     steps=   75 RMS= 0.54461E-02 Markov E=    -119.663002214530     t=     3614.7
guidesymopt> initial guidesym value for identity orientation=    -20.32510805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98268986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46602465     iterations=    17 aa     0.760410E-01    0.169896        -1.60831    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21107666     iterations=     8 aa    -0.302522        -2.33009       -0.732664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98268986     iterations=    14 aa      1.88215         1.94591        -1.61997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98268986     iterations=    26 aa    -0.110537        -1.22098        -1.61146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98268986     iterations=     9 aa    -0.197267         2.17763       -0.867396    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21107666     iterations=    17 aa    -0.849817        0.415454         1.01381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98361991     iterations=    12 aa    -0.572903        -2.04494        0.888790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98361991     iterations=     7 aa    -0.189263         1.37315         1.95368    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21107666     iterations=    15 aa    -0.432813        0.792461       -0.130872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98361991     iterations=     9 aa    -0.349671         1.40122         2.12864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53134531     iterations=    10 aa     0.148299        -1.17511        0.328072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31045653     iterations=    10 aa      1.17936        -1.17418        0.568371    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21107666     iterations=    12 aa      1.79017        -1.38803        0.367097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05663179     iterations=    15 aa     -1.03758         1.06572         2.93593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98361991     iterations=     6 aa      1.20699       -0.608850        -1.83492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05663179     iterations=    11 aa     -2.30233        0.881962        -1.08215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52835705     iterations=    11 aa    -0.804771E-01    -1.59654        -2.21797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84543131     iterations=     9 aa    -0.183817       -0.909156        0.814787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55031877     iterations=    12 aa      1.39213        0.833806        0.940332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53211809     iterations=    11 aa     -1.46589        0.901912E-01    0.374176    
guidesymopt> BEST orientation guidesym value     -21.21107666     for aa    -0.8498165864        0.4154544989         1.013814285     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5298539     RMS=    0.5446089508E-02
guidesymcheck> mean and sd:         0.4240451951        0.3326066243 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4306010608        0.3397587272 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59940 E=    -119.361291006033     steps=  142 RMS= 0.77122E-02 Markov E=    -120.529853932188     t=     3614.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59941 E=    -119.233747420843     steps=  124 RMS= 0.76271E-02 Markov E=    -120.529853932188     t=     3614.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59942 E=    -120.063990598813     steps=  129 RMS= 0.71415E-02 Markov E=    -120.529853932188     t=     3615.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59943 E=    -118.877230195179     steps=  180 RMS= 0.67494E-02 Markov E=    -120.529853932188     t=     3615.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59944 E=    -119.832333593635     steps=   70 RMS= 0.60862E-02 Markov E=    -120.529853932188     t=     3615.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59945 E=    -118.894814007119     steps=  154 RMS= 0.56382E-02 Markov E=    -120.529853932188     t=     3615.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59946 E=    -119.788501084777     steps=   94 RMS= 0.78525E-02 Markov E=    -120.529853932188     t=     3615.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59947 E=    -120.202867263544     steps=   92 RMS= 0.78661E-02 Markov E=    -120.529853932188     t=     3615.4
guidesymopt> initial guidesym value for identity orientation=    -20.69830713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76682131    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44518313     iterations=    10 aa     0.922622         2.29189        -1.26835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79369986     iterations=     7 aa     -2.30885         1.03527        0.768756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63392771     iterations=    12 aa      1.90986       -0.245286        0.982556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78315389     iterations=     6 aa      1.70925        0.809146        -1.83351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83496352     iterations=     7 aa     0.167771         1.33967       -0.165292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.31923803     iterations=     9 aa    -0.542675E-01     1.34071         1.81206    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44518313     iterations=    14 aa     -1.09350         1.84774       -0.317309    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17897087     iterations=    10 aa     0.535647        0.701214        0.609625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.19798477     iterations=    12 aa     -1.47272         2.13612         1.36705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.19798477     iterations=    12 aa     -1.16054        0.379357        -2.05500    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.63000748     iterations=    13 aa    -0.262736        0.870477       -0.478130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69623454     iterations=    14 aa     -1.81332        0.284046E-01    -2.55465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99440634     iterations=    14 aa      2.43893       -0.652003        0.308381    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67812457     iterations=    17 aa      1.66516         1.07491        -2.11569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20525623     iterations=    11 aa    -0.702812E-01   -0.991695         1.07610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57271802     iterations=     8 aa    -0.617219        -1.40261        0.168875    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.63000748     iterations=    18 aa     0.460106        0.952644        -1.84305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.19798477     iterations=    14 aa    -0.595064       -0.793642        0.188178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72432907     iterations=    13 aa      1.54935         1.49685         1.75203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20525623     iterations=    14 aa     0.459642         2.19736        0.495629    
guidesymopt> BEST orientation guidesym value     -21.63000748     for aa    -0.2627358604        0.8704774526       -0.4781296069     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2028673     RMS=    0.7866122711E-02
guidesymcheck> mean and sd:         0.3906041330        0.3384092586 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.4254538986        1.4254538986       -2.9318379455
      55        1.4861445712        1.4861445712       -2.9083879670
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59948 E=     -119.8490375291 steps=   60 RMS= 0.65931E-02                               t=     3615.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59949 E=     -120.2957801057 steps=  100 RMS= 0.62049E-02                               t=     3615.5
guidesymcheck> mean and sd:         0.3965567599        0.3434226537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.2028673     to     -120.2957801    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59950 E=    -119.661567766289     steps=   84 RMS= 0.67372E-02 Markov E=    -120.295780105694     t=     3615.6
guidesymopt> initial guidesym value for identity orientation=    -20.52378852    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72586124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60177073     iterations=    13 aa      2.81092       -0.578574       -0.160606    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08553443     iterations=    15 aa     -1.01081        0.132515        -1.64164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60177073     iterations=    13 aa     0.821409E-01   -0.443514         3.09344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78979735     iterations=    11 aa    -0.569215E-01    -1.18330        0.998616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97214682     iterations=     9 aa     0.191778         1.36406         1.07886    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.72975294     iterations=    11 aa     0.447957E-01    0.980885        -1.54173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61989177     iterations=     6 aa      2.73641        -1.27490        0.583436E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.72975294     iterations=    18 aa      1.80026        -1.37728        0.141481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03768562     iterations=    12 aa      1.19288        0.925020         2.52830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72454951     iterations=     6 aa     -1.52515       -0.782090        -2.59558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69265484     iterations=    12 aa    -0.556671         1.55024        -1.74838    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08553443     iterations=    12 aa     0.614698         2.22652        0.575734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99430936     iterations=     8 aa    -0.550160         1.20852         2.08256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70615753     iterations=     7 aa     -2.96357        0.139251       -0.496915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03768562     iterations=    11 aa     0.711009       -0.801064       -0.870841E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.72975294     iterations=     8 aa    -0.898205        0.212035         1.03361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85679576     iterations=    11 aa    -0.970202        -2.16450        0.586782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40202696     iterations=    11 aa    -0.496602         1.80605         1.97690    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.72975294     iterations=    12 aa    -0.175969        0.912879        -1.10715    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.72975294     iterations=    10 aa    -0.368847        0.817804       -0.673855    
guidesymopt> BEST orientation guidesym value     -21.72975294     for aa    -0.8982053303        0.2120352226         1.033610224     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2957801     RMS=    0.6737170846E-02
guidesymcheck> mean and sd:         0.3886938072        0.2908510197 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3858702446        0.3221838756 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.3921575636        1.5896028112       -3.6522418110
      31        1.7115970763        2.5157241953       -3.0514235768
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59951 E=     -119.4727523158 steps=   71 RMS= 0.79310E-02                               t=     3615.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59952 E=     -118.3905229046 steps=   60 RMS= 0.48498E-02                               t=     3615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59953 E=    -119.266845717636     steps=  134 RMS= 0.70443E-02 Markov E=    -120.295780105694     t=     3615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59954 E=    -119.269713756365     steps=   94 RMS= 0.63724E-02 Markov E=    -120.295780105694     t=     3615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59955 E=    -119.584830830064     steps=   79 RMS= 0.70572E-02 Markov E=    -120.295780105694     t=     3615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59956 E=    -120.015987662805     steps=  167 RMS= 0.70516E-02 Markov E=    -120.295780105694     t=     3615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59957 E=    -120.261031888704     steps=   75 RMS= 0.63558E-02 Markov E=    -120.295780105694     t=     3616.0
guidesymopt> initial guidesym value for identity orientation=    -20.23201986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66457978    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.66457978     iterations=    18 aa    -0.958369        0.913046E-02     1.38173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.66457978     iterations=    13 aa    -0.344098        0.834982       -0.798350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45033175     iterations=    11 aa     -2.17653       -0.600137        -1.66819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78084055     iterations=    11 aa     0.996621        0.256098       -0.887404    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.66457978     iterations=    20 aa      1.07970        -2.01714       -0.344807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78084055     iterations=    13 aa      1.10275       -0.112113        -1.52327    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.66457978     iterations=    16 aa      2.37817       -0.822370E-01    0.734160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26977295     iterations=     6 aa      1.48588       -0.680295       -0.605614    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.66457978     iterations=    14 aa     0.839790        0.989818        -2.76376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89502108     iterations=     9 aa    -0.837126        -1.18421        -2.41425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10710837     iterations=     8 aa     -1.01789       -0.508838        -2.01982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79001537     iterations=    15 aa     0.723992        -1.73367        -2.89798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83796181     iterations=    17 aa     -1.02539        0.787536E-01    -1.67884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79001537     iterations=     9 aa    -0.898904        -1.87077        0.682137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83796181     iterations=    14 aa     0.670754         2.18393        0.470764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39662872     iterations=    14 aa     -2.13503        0.125339E-01     1.70731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42887964     iterations=    10 aa    -0.171302        0.348834         1.63343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89502108     iterations=    13 aa      1.01021       -0.420104        0.739807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38375309     iterations=    10 aa     0.396460         2.61839        -1.22940    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.66457978     iterations=    15 aa    -0.712302        0.515830        0.234692    
guidesymopt> BEST orientation guidesym value     -21.66457978     for aa    -0.3440980323        0.8349818047       -0.7983496409     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2610319     RMS=    0.6355800987E-02
guidesymcheck> mean and sd:         0.3862746359        0.3209793841 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3746922158        0.3132062006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7047608945        1.9246193179       -3.6338325482
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59958 E=    -120.346074375622     steps=  178 RMS= 0.78884E-02 Markov E=    -120.261031888704     t=     3616.1
guidesymopt> initial guidesym value for identity orientation=    -20.46532271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24763455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70999800     iterations=    24 aa      1.20707        0.239209E-01   -0.767607    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.24763455     iterations=     8 aa      2.28770         1.34599         1.23736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70999800     iterations=    20 aa     0.572374        -2.36543         1.57879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46385204     iterations=    11 aa      1.81696        0.361879        0.330204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82112838     iterations=     9 aa     0.270347        -1.51233         1.91801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89691086     iterations=    11 aa     0.924328         2.03215        0.509921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93108379     iterations=    11 aa      1.00959       -0.371251        0.826241    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24763455     iterations=     9 aa    -0.666802        0.599890        0.109008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42869226     iterations=     8 aa     0.857523        -2.19978        0.842558E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94246627     iterations=    18 aa      1.11203        0.558308         2.20210    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39947143     iterations=     8 aa      2.31819         2.05149       -0.760367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71714331     iterations=     9 aa     -2.18708       -0.467762       -0.383686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57479029     iterations=    11 aa      2.98912        0.490662        -1.23566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56969381     iterations=    14 aa     0.159678        -2.00499        -2.03202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89691086     iterations=    17 aa     -1.60602         2.22029         1.41755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57479029     iterations=    12 aa    -0.800279       -0.625182        -2.32103    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29829519     iterations=    11 aa     0.230111        0.466032        -2.34750    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71714331     iterations=    14 aa     0.920755       -0.790218        -2.30200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71714331     iterations=    10 aa     0.203373         1.01622         1.49854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21245346     iterations=     9 aa     -1.60725        -1.15526       -0.872392    
guidesymopt> BEST orientation guidesym value     -21.24763455     for aa    -0.2366244712        0.9060177426       -0.9747340803     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3460744     RMS=    0.7888444394E-02
guidesymcheck> mean and sd:         0.3970915943        0.2749965891 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4119377307        0.3041340416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.3842334567        1.5917274788       -3.3313745005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59959 E=    -120.137631828771     steps=  113 RMS= 0.58184E-02 Markov E=    -120.346074375622     t=     3616.2
guidesymopt> initial guidesym value for identity orientation=    -20.59041424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62241849    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75616851     iterations=    13 aa     0.811700         2.13723        0.521198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55085282     iterations=     7 aa     -1.05965         1.81802        0.436752    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44871000     iterations=     7 aa    -0.966604        -1.00120         2.87491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93984231     iterations=    12 aa     0.619789        0.815493        0.218386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42168986     iterations=    19 aa     -1.71559       -0.722266        -1.38473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93984231     iterations=    19 aa     -1.79225        -1.15384       -0.271399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77163811     iterations=    11 aa     -2.21555        0.358589        0.629877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40646224     iterations=    15 aa     0.664023       -0.100506E-01     1.56423    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44871000     iterations=     9 aa    -0.431115E-01    0.980412        -1.35238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45781105     iterations=    14 aa     -1.05386       -0.925819         1.02086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93984231     iterations=    22 aa     -2.30215        0.260177        -1.02844    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.44871000     iterations=    25 aa     -1.04645       -0.307774         1.99136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93984231     iterations=    13 aa     -2.18399         1.36248        -1.41098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41627725     iterations=    14 aa     -2.33318        0.884374        0.448482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93984231     iterations=    19 aa     0.313078         1.01020        0.852888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45797604     iterations=     7 aa      1.33764         1.20047         1.28547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46572036     iterations=     7 aa     -1.83679       -0.383955        0.310802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70956317     iterations=    12 aa      1.43594       -0.683414        -2.41622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47248872     iterations=     8 aa    -0.777209        -2.70955         1.15441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75530368     iterations=     7 aa     -1.47739        0.442281        -2.15571    
guidesymopt> BEST orientation guidesym value     -21.44871000     for aa     -1.046451774       -0.3077738522         1.991362107     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1376318     RMS=    0.5818383832E-02
guidesymcheck> mean and sd:         0.3709982763        0.3026135295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4554028058        1.4554028058       -3.6782486170
guidesymcheck> mean and sd:         0.3853549806        0.3100115317 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59960 E=    -119.533180627247     steps=   66 RMS= 0.68888E-02 Markov E=    -120.137631828771     t=     3616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59961 E=    -118.444822020062     steps=  104 RMS= 0.75941E-02 Markov E=    -120.137631828771     t=     3616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59962 E=    -120.137170371611     steps=   76 RMS= 0.74508E-02 Markov E=    -120.137631828771     t=     3616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59963 E=    -120.278304790545     steps=   71 RMS= 0.44496E-02 Markov E=    -120.137170371611     t=     3616.5
guidesymopt> initial guidesym value for identity orientation=    -20.44660199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57320862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36298215     iterations=     8 aa     0.560559       -0.282438         2.63173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79228661     iterations=    10 aa     -1.04643        -1.76920        0.847815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52967954     iterations=    21 aa      1.46129        0.977708         1.04768    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27161448     iterations=    18 aa      1.08450        -1.96902       -0.299212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46917656     iterations=     9 aa     -2.56651        0.417861         1.69361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49559096     iterations=     9 aa      1.26284        -1.99418       -0.791858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79519228     iterations=    13 aa     -2.28427       -0.585612       -0.543936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74765482     iterations=    15 aa      1.71453        -1.88103         1.14641    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79228661     iterations=    11 aa     -1.82244         1.18913        -1.20183    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27161448     iterations=     7 aa     -1.05507       -0.533156         2.29881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43579169     iterations=    16 aa      1.41546        0.804172        -1.35178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37870584     iterations=     7 aa    -0.359647        -2.11013         1.83597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45947506     iterations=     9 aa      2.07067       -0.190909         1.87550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62088825     iterations=    16 aa     0.570699        0.799226E-01   -0.838520E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53200793     iterations=    10 aa     0.559187E-01    0.430314        0.363625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64843435     iterations=     6 aa      1.34313         1.81031        -1.32905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52967954     iterations=     7 aa     0.590802        -1.88356        -1.67559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74765482     iterations=    14 aa    -0.936427        0.766740         2.38416    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27161448     iterations=    11 aa     -1.05179       -0.579811         2.36098    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83345821     iterations=    14 aa     -2.18022         1.39548        -1.39773    
guidesymopt> BEST orientation guidesym value     -21.27161448     for aa     -1.051789361       -0.5798114986         2.360978392     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2783048     RMS=    0.4449555168E-02
guidesymcheck> mean and sd:         0.4068283689        0.3169837994 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4224630816        0.3218266687 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59964 E=    -120.112291215392     steps=  155 RMS= 0.53769E-02 Markov E=    -120.278304790545     t=     3616.6
guidesymopt> initial guidesym value for identity orientation=    -20.65513114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66516240    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66516240     iterations=     9 aa      3.15959        0.182070        0.262161E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70451496     iterations=    10 aa     -1.76068        -2.00753         1.45892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46093636     iterations=    16 aa     -2.37409       -0.166049        0.205311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53360569     iterations=    10 aa      1.61529        0.485518        -1.50377    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66516240     iterations=     7 aa     -2.43856         1.97040       -0.438361E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42668296     iterations=    12 aa      2.25500        0.668247         1.67804    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73495128     iterations=     8 aa     -2.52053        -1.82953       -0.759984    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.57899126     iterations=    17 aa      2.26708       -0.532903        0.532502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57479413     iterations=     8 aa     -1.20273        0.251817        0.152410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70253082     iterations=    19 aa     -1.56119        0.500369       -0.606244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62529482     iterations=    17 aa     0.889584         1.54593        -1.38254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57479413     iterations=    10 aa      1.85984        0.822543        0.934101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66516240     iterations=    10 aa     0.315506E-01   -0.316989E-02    -1.54927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97623672     iterations=    14 aa     -1.24350        0.216142E-01    -1.46513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47868197     iterations=     9 aa    -0.386886        0.420127         2.45264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46492493     iterations=    13 aa     -1.21965         2.37806       -0.950321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81176519     iterations=    21 aa    -0.711039         1.82171       -0.483992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63171797     iterations=    16 aa     0.604819         1.36894        0.664694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47868197     iterations=    12 aa     0.553233E-01    0.442383        0.753038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37597025     iterations=     6 aa     -2.34090        -1.43787        0.596901    
guidesymopt> BEST orientation guidesym value     -21.57899126     for aa      2.267075591       -0.5329034365        0.5325023897     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1122912     RMS=    0.5376857060E-02
guidesymcheck> mean and sd:         0.4047233643        0.3839085528 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7262568081        1.7262568081       -3.4753505191
guidesymcheck> mean and sd:         0.3681705304        0.3240683307 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5506044899        2.1004310442       -3.7235917961
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59965 E=    -120.146482845316     steps=   92 RMS= 0.57396E-02 Markov E=    -120.112291215392     t=     3616.7
guidesymopt> initial guidesym value for identity orientation=    -20.51342923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39855589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50728187     iterations=    14 aa    -0.757653        0.888176         2.14250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48585061     iterations=    10 aa      2.05520         1.81030         1.71541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60411061     iterations=     8 aa      1.35502         1.93605        -1.48256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39283016     iterations=     8 aa     -1.64491       -0.154092        -2.52037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36190847     iterations=     7 aa      1.95086        0.308340         2.00093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55695372     iterations=    11 aa     0.815740E-01    0.189752E-01    -2.05325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60346552     iterations=    13 aa     -2.20573       -0.426363        0.890279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24794625     iterations=     8 aa    -0.386338        -1.62261        0.180354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55695372     iterations=    10 aa     -1.74314        -2.53262       -0.304515E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28393927     iterations=    15 aa    -0.625568         2.62554        0.274710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59487231     iterations=     8 aa      1.24206        0.135478       -0.326778    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39855589     iterations=    17 aa    -0.657907        0.554289        0.152181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61196823     iterations=     9 aa      1.01855         2.03270         1.11645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82978808     iterations=    12 aa      2.45360       -0.829073        -1.24336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45885302     iterations=    10 aa    -0.207586E-01     1.34620        0.965783    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60346552     iterations=    19 aa     0.841104       -0.602376       -0.756458E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39855589     iterations=    19 aa     0.541463        0.994313        -2.37267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39283016     iterations=     7 aa     -1.90855         1.15641         1.23444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61096684     iterations=    11 aa     0.407880        0.570034        -2.74456    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82978808     iterations=    11 aa    -0.336273       -0.880191        0.488208    
guidesymopt> BEST orientation guidesym value     -21.39855589     for aa    -0.6579070884        0.5542891942        0.1521805229     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1464828     RMS=    0.5739621997E-02
guidesymcheck> mean and sd:         0.3578078885        0.2819076922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.2864446560        1.2864446560       -3.5302112422
guidesymcheck> mean and sd:         0.3864279769        0.3473972419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8736831118        2.5884519834       -3.3226663503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59966 E=    -119.017528295280     steps=   67 RMS= 0.67719E-02 Markov E=    -120.146482845316     t=     3616.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59967 E=    -120.591454661281     steps=   82 RMS= 0.68001E-02 Markov E=    -120.146482845316     t=     3616.8
guidesymopt> initial guidesym value for identity orientation=    -20.59216248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82973448    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60816594     iterations=    16 aa     0.871893         1.61052         1.55027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60816594     iterations=    17 aa    -0.912373        -1.53478         1.50921    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22616319     iterations=     8 aa    -0.655890        0.545632        0.220351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66544966     iterations=    15 aa      1.32670        0.601165       -0.511409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45611905     iterations=    10 aa     0.345105         3.05751        -1.20605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60816594     iterations=    10 aa     0.403022        -2.05971        -2.05142    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22616319     iterations=     9 aa    -0.968866       -0.757028         2.69944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85604453     iterations=    16 aa    -0.834751         2.04951       -0.429308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73535218     iterations=    10 aa     -2.00735        -1.64902         1.69752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60816594     iterations=     7 aa     0.673345         1.78668         1.73314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70720166     iterations=     8 aa      1.20709        0.270890       -0.990163E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85604453     iterations=    21 aa     0.929238       -0.346975        0.819578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67352098     iterations=    11 aa     -1.75124        -2.14001         1.25619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80666190     iterations=    19 aa     0.350066        -2.25774        0.785056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80666190     iterations=    24 aa     0.613949        0.757111       -0.234186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75656346     iterations=    22 aa    -0.508056         1.12382         2.07458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77651669     iterations=    19 aa      2.25387       -0.289815E-01   -0.893415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70720166     iterations=     8 aa      1.13419       -0.818968        -1.54445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82973448     iterations=    11 aa     0.192508       -0.572170E-01    -2.93057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80666190     iterations=    15 aa     -1.76614        -1.31435       -0.428253    
guidesymopt> BEST orientation guidesym value     -21.22616319     for aa    -0.9688661475       -0.7570278426         2.699435416     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5914547     RMS=    0.6800103794E-02
guidesymcheck> mean and sd:         0.4063655010        0.3382559546 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9781485920        1.9781485920       -3.3089912599
guidesymcheck> mean and sd:         0.4373082307        0.3754168221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7306670507        2.6324702777       -3.6636466032
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59968 E=    -120.178570385696     steps=  116 RMS= 0.56004E-02 Markov E=    -120.591454661281     t=     3616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59969 E=    -117.727768310608     steps=   98 RMS= 0.67403E-02 Markov E=    -120.591454661281     t=     3617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59970 E=    -120.527527684316     steps=   82 RMS= 0.79570E-02 Markov E=    -120.591454661281     t=     3617.0
guidesymopt> initial guidesym value for identity orientation=    -20.46193996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73694683    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25988626     iterations=     8 aa     -2.35920         1.13540         1.35628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29010606     iterations=    15 aa     0.395505        0.981110        -2.07477    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62170538     iterations=    11 aa     -1.98016         1.94006         1.61277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32974287     iterations=    10 aa      1.45109        -1.27069         1.58181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41201917     iterations=    18 aa     0.531790        -2.59030       -0.322302    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29010606     iterations=    13 aa     -1.01532       -0.313267         2.09556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68519134     iterations=     8 aa    -0.142096        0.846247         1.95604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62170538     iterations=    15 aa      1.82870        -1.99077        -1.57587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50349888     iterations=    19 aa    -0.409542        -2.41810        -1.71355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39512397     iterations=     7 aa      1.03124        0.336731        0.657609    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36030404     iterations=     9 aa     -1.15315       -0.738645        -1.76433    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29010606     iterations=    13 aa     -1.38910        -2.26901        -1.17256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80618702     iterations=     6 aa     -1.56210         1.19550        0.244210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59313864     iterations=    11 aa     -2.01529       -0.570770E-01    -1.38052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66097467     iterations=    13 aa     0.859063       -0.198260        0.607533    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29010606     iterations=    20 aa    -0.349872        0.802537       -0.611657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50349888     iterations=     8 aa    -0.241759         1.46202        -1.88263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68386246     iterations=    11 aa     -3.02064        0.227354       -0.361264    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32765702     iterations=    15 aa      1.13850        -1.04218         1.36229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62170538     iterations=    10 aa     -1.15744        0.473019E-01    -1.38508    
guidesymopt> BEST orientation guidesym value     -21.29010606     for aa     0.3955050364        0.9811100311        -2.074767509     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5275277     RMS=    0.7956962262E-02
guidesymcheck> mean and sd:         0.4014762118        0.3323914706 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7462081055        1.7462081055       -3.2595541454
guidesymcheck> mean and sd:         0.4145763568        0.3375908989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59971 E=    -120.531529767186     steps=   58 RMS= 0.73366E-02 Markov E=    -120.527527684316     t=     3617.1
guidesymopt> initial guidesym value for identity orientation=    -20.49576382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83936046    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81839647     iterations=    14 aa     0.355791E-01     2.08653       -0.926439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56596445     iterations=     9 aa      1.35945        -1.40040        0.849363E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42325624     iterations=    12 aa     -2.76214        -1.45508       -0.817331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58671185     iterations=    14 aa    -0.548933       -0.548067        0.872063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52082486     iterations=     7 aa    -0.200361       -0.182825        0.302971    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59824664     iterations=    10 aa    -0.162554        -1.87502        -1.23243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73037660     iterations=    11 aa    -0.467099         2.47740         1.03723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77555860     iterations=    25 aa     0.484428        0.896023        0.491047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50622351     iterations=     9 aa     -1.21739         1.13256        -1.12523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41579628     iterations=     9 aa    -0.505288E-01    -1.30992       -0.653139    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32068937     iterations=    11 aa      2.42462       -0.807784E-01    0.794694    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32068937     iterations=    11 aa    -0.839817E-01    0.913451        -1.20958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74791271     iterations=     8 aa     -1.75890       -0.799448        0.182916    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81839647     iterations=    13 aa      1.39323        0.556200         2.12194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40403831     iterations=    13 aa    -0.105437         1.98491        0.392826E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54459699     iterations=     8 aa     -1.04554         1.82820         1.39108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66931828     iterations=    11 aa      2.11800         1.12363       -0.390463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77610105     iterations=     5 aa     -1.31547         1.75065       -0.143873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55791731     iterations=    10 aa     -1.17628       -0.650642         1.33669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36928691     iterations=     9 aa    -0.438691         1.58153        0.241573    
guidesymopt> BEST orientation guidesym value     -21.32068937     for aa      2.424617537       -0.8077840067E-01    0.7946935984     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5315298     RMS=    0.7336636042E-02
guidesymcheck> mean and sd:         0.4097940131        0.3271335434 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.4097291234        1.4097291234       -3.2006211504
guidesymcheck> mean and sd:         0.3949343972        0.3243156786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.7987871880        3.0630644792       -3.2578950244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59972 E=    -119.930628659436     steps=   98 RMS= 0.75870E-02 Markov E=    -120.531529767186     t=     3617.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59973 E=    -120.617731907386     steps=   67 RMS= 0.79257E-02 Markov E=    -120.531529767186     t=     3617.2
guidesymopt> initial guidesym value for identity orientation=    -20.52803005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73988701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44711764     iterations=    13 aa     0.687942        -1.94332       -0.783284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38833890     iterations=    13 aa      2.10681       -0.256504E-01    -1.44736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72718211     iterations=    22 aa      2.48563         1.40907        -1.93636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50664563     iterations=     8 aa     -1.50073        0.468955       -0.919462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27136674     iterations=    11 aa     0.112712E-01    0.510099        -2.78626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68933217     iterations=    11 aa     0.232269        0.183541       -0.527143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56254386     iterations=     8 aa     0.128044        0.946232         1.06774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36549578     iterations=     9 aa     0.327120       -0.438437        -1.24072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65938393     iterations=     9 aa     -1.87699       -0.538410       -0.543737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40898806     iterations=    10 aa     0.208384         2.73554        0.474967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65938393     iterations=    12 aa    -0.560726         1.45866         2.10701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59607792     iterations=    19 aa     -2.25937        0.917989        -1.29218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34364237     iterations=     7 aa      2.21918       -0.466029       -0.203419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50664563     iterations=     7 aa    -0.419607        -1.70694         1.64115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72718211     iterations=    10 aa    -0.651675        -1.39949        -2.06315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51361583     iterations=     9 aa     -2.36249        0.123193        0.893863E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34776874     iterations=     8 aa    -0.347720        0.128579        -1.84573    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65938393     iterations=    23 aa     -2.02485       -0.386523E-02   -0.901048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65938393     iterations=    13 aa      1.31580       -0.854326        -2.12191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47252594     iterations=    14 aa    -0.823557         1.58985        -1.64091    
guidesymopt> BEST orientation guidesym value     -20.73988701     for aa     0.5527506852       -0.9371757029         2.348471362     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6177319     RMS=    0.7925732633E-02
guidesymcheck> mean and sd:         0.5334791520        0.4024208263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.1010591330        2.1010591330       -3.2427875359
guidesymcheck> mean and sd:         0.4889453961        0.3042378270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59974 E=    -120.055741625125     steps=   65 RMS= 0.79089E-02 Markov E=    -120.617731907386     t=     3617.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59975 E=    -120.029897760416     steps=   71 RMS= 0.72373E-02 Markov E=    -120.617731907386     t=     3617.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59976 E=    -119.335538897133     steps=   95 RMS= 0.75198E-02 Markov E=    -120.617731907386     t=     3617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59977 E=    -120.434637206607     steps=  122 RMS= 0.68981E-02 Markov E=    -120.617731907386     t=     3617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59978 E=    -120.678167927175     steps=   69 RMS= 0.69453E-02 Markov E=    -120.617731907386     t=     3617.5
guidesymopt> initial guidesym value for identity orientation=    -20.52009025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68369408    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95218054     iterations=     7 aa     -2.33173        -1.74200        -1.34207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31690554     iterations=    22 aa    -0.311865        -3.26803       -0.427962    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53987610     iterations=    14 aa     0.717856E-01     2.71839        0.963310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31916979     iterations=     8 aa     -2.07310        -1.94061        0.624565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62586905     iterations=    13 aa      1.03244       -0.765725        -2.72226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59134091     iterations=    11 aa     0.583621        -2.15525         1.40103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45277325     iterations=     6 aa      1.80583        0.318016        -1.82529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49975700     iterations=    17 aa     -1.51391        0.451411       -0.897948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59134091     iterations=    11 aa     0.848735        0.875785        0.147091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68369408     iterations=     9 aa    -0.935979        -2.71589        0.137757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45277325     iterations=    10 aa    -0.479647E-01    -1.64793        0.274829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46422898     iterations=    23 aa     0.998941        -1.56755        -1.45405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42204600     iterations=     7 aa     -1.21703       -0.653781        -1.00398    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95218054     iterations=     9 aa      2.29644       -0.546520        0.634074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49975700     iterations=     6 aa     0.987208        -1.84832        -1.92788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38745772     iterations=     9 aa    -0.917074         1.75634        0.683818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46422898     iterations=     9 aa      1.52769       -0.660924       -0.590113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45086653     iterations=     8 aa      1.20823        0.841676        -1.94763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53987610     iterations=    12 aa    -0.419472       -0.656722         1.25802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45277325     iterations=     7 aa     -1.23428        -1.19828       -0.893291    
guidesymopt> BEST orientation guidesym value     -20.95218054     for aa     -2.331731429        -1.742004002        -1.342071042     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6781679     RMS=    0.6945253617E-02
guidesymcheck> mean and sd:         0.4620708054        0.3898362529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.9767804796        1.9767804796       -3.7247596083
guidesymcheck> mean and sd:         0.4576991719        0.4036483971 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.8704204930        3.4704455974       -3.3243212899
      31        2.1022026196        2.8333243456       -3.5966595955
guidesymcheck> suggest replacing atom       31 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59979 E=     -119.7460785692 steps=   86 RMS= 0.78318E-02                               t=     3617.6
guidesymcheck> suggest replacing atom       61 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59980 E=     -119.8256977131 steps=   47 RMS= 0.62181E-02                               t=     3617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59981 E=    -119.921296972203     steps=   67 RMS= 0.69180E-02 Markov E=    -120.678167927175     t=     3617.6
guidesymopt> initial guidesym value for identity orientation=    -20.78374775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78702768    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81624480     iterations=    12 aa     0.386854        0.745745        0.243525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00679661     iterations=     8 aa     -1.15083        -1.70620        0.605081    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62816887     iterations=    12 aa      1.84305       -0.875031       -0.753151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81186994     iterations=     7 aa     -2.37255        0.500784E-01   -0.257678    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.46496686     iterations=    10 aa     -1.02205       -0.146898         1.74037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88910860     iterations=    10 aa     0.687046        0.220879       -0.649188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92114625     iterations=    10 aa      3.22048       -0.931007E-01    0.294488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62679340     iterations=    15 aa    -0.942941        -2.67582        -1.83956    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.46496686     iterations=     9 aa    -0.383609        0.826196       -0.627590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90896866     iterations=    10 aa     0.909306         2.16285        -1.31114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63002073     iterations=    12 aa    -0.374464         1.44364        0.675601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63002073     iterations=    17 aa    -0.706041         1.37075         1.02981    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.46496686     iterations=    12 aa      1.12749        -1.95943       -0.267772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94514381     iterations=    20 aa      1.93579        0.762108       -0.518468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00679661     iterations=    14 aa     -1.95820       -0.493576       -0.321774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68439722     iterations=    11 aa      1.29935       -0.706561        0.498270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55370527     iterations=     7 aa     -1.14329         1.02735         1.00124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95624916     iterations=    12 aa     0.500189         2.00457        0.789246    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.46496686     iterations=    12 aa    -0.169301        0.930668        -1.09958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90896866     iterations=    16 aa    -0.154787         2.13019       -0.807724    
guidesymopt> BEST orientation guidesym value     -21.46496686     for aa      1.127490928        -1.959434056       -0.2677723399     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9212970     RMS=    0.6917994530E-02
guidesymcheck> mean and sd:         0.4238292371        0.3762173345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.8173006621        1.8173006621       -3.6634847349
guidesymcheck> mean and sd:         0.3987615940        0.3262160781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59982 E=    -119.599968327361     steps=  125 RMS= 0.65073E-02 Markov E=    -119.921296972203     t=     3617.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59983 E=    -119.840093104432     steps=  105 RMS= 0.66565E-02 Markov E=    -119.921296972203     t=     3617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59984 E=    -118.629875935756     steps=  135 RMS= 0.58002E-02 Markov E=    -119.921296972203     t=     3617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59985 E=    -119.250662703324     steps=  106 RMS= 0.72197E-02 Markov E=    -119.921296972203     t=     3617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59986 E=    -118.308801983885     steps=   94 RMS= 0.60471E-02 Markov E=    -119.921296972203     t=     3618.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59987 E=    -119.894243994339     steps=   68 RMS= 0.68723E-02 Markov E=    -119.921296972203     t=     3618.0
guidesymopt> initial guidesym value for identity orientation=    -20.55937267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80510558    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80510558     iterations=    18 aa      3.24954        0.625077        0.260536    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81439690     iterations=    11 aa      1.21073       -0.311146        -1.33458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80510558     iterations=    11 aa     0.305471E-01    0.246918         1.06592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80510558     iterations=    12 aa     0.258018        0.406483E-01    -1.50409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59573690     iterations=    16 aa     -1.43443        0.774676        -1.21791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80564499     iterations=    15 aa     -2.21878       -0.871805         1.36433    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41003618     iterations=    15 aa     0.198476         1.03092        -1.79804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80510558     iterations=    12 aa      2.93869        -1.22169        0.365898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80564499     iterations=    14 aa     0.100834        -1.18105        -1.19618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72377699     iterations=     9 aa     0.347595E-01     1.02608         1.50400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48620049     iterations=    15 aa    -0.411955        -1.14049        0.312044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85807933     iterations=    11 aa      1.88975        0.690316       -0.468474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40793428     iterations=    11 aa     0.687928         1.90938         1.87579    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85807933     iterations=    10 aa    -0.306165         2.20096         1.22192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81439690     iterations=    16 aa     -1.72079        -1.01386        0.330277E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55178239     iterations=    13 aa     -1.95714        -1.39899        0.467923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47283463     iterations=     7 aa    -0.478914        -1.24886        -1.46230    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.41003618     iterations=     9 aa      2.35997       -0.121662        0.765433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81439690     iterations=    18 aa      1.21010       -0.334976        -1.36646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48626150     iterations=     9 aa      2.04911         1.61337        0.393421    
guidesymopt> BEST orientation guidesym value     -21.41003618     for aa     0.1984758093         1.030923589        -1.798043141     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8942440     RMS=    0.6872338562E-02
guidesymcheck> mean and sd:         0.3917624221        0.3267022630 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5396379513        1.5396379513       -3.0234593244
guidesymcheck> mean and sd:         0.4260660485        0.3931914805 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.6608770786        2.9527337072       -3.5192014553
       3        1.7518222463        3.2914601976       -3.0234593244
guidesymcheck> suggest replacing atom        3 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59988 E=     -118.8238384436 steps=  116 RMS= 0.72752E-02                               t=     3618.1
guidesymcheck> suggest replacing atom       36 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      59989 E=     -118.8847801419 steps=   63 RMS= 0.74016E-02                               t=     3618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59990 E=    -119.147037508988     steps=  170 RMS= 0.76450E-02 Markov E=    -119.894243994339     t=     3618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59991 E=    -117.930595940611     steps=   99 RMS= 0.72178E-02 Markov E=    -119.894243994339     t=     3618.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59992 E=    -119.894912821176     steps=   64 RMS= 0.60093E-02 Markov E=    -119.894243994339     t=     3618.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59993 E=    -119.223131963207     steps=  111 RMS= 0.77386E-02 Markov E=    -119.894912821176     t=     3618.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59994 E=    -119.681195485579     steps=  102 RMS= 0.55282E-02 Markov E=    -119.894912821176     t=     3618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59995 E=    -118.677451414459     steps=   82 RMS= 0.57293E-02 Markov E=    -119.894912821176     t=     3618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59996 E=    -120.383209514755     steps=   90 RMS= 0.78852E-02 Markov E=    -119.894912821176     t=     3618.6
guidesymopt> initial guidesym value for identity orientation=    -20.60950091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71225827    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67135474     iterations=    11 aa      2.57190       -0.775736        0.791285    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85443601     iterations=    13 aa     0.591896        0.963185        0.739137    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90647765     iterations=    17 aa    -0.944293        -2.37439        -1.06908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58043176     iterations=    10 aa      2.12789       -0.740928         2.07094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51992539     iterations=     8 aa     0.588736       -0.489698E-01     1.90346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67135474     iterations=    10 aa     -2.87348       -0.749109        -1.02441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71225827     iterations=    19 aa     0.206253E-01   -0.114180        -1.63791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58043176     iterations=    10 aa      1.42539        -1.32261         1.59389    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41743254     iterations=     8 aa     0.364221        -2.09619       -0.895090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62151999     iterations=     8 aa      2.26182       -0.716443E-01   -0.494194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74523124     iterations=    16 aa     -1.58577         1.31126        0.154210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71722468     iterations=    10 aa     -1.79009         1.98827         1.53526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88326997     iterations=    16 aa    -0.827599        0.702356E-01    -1.56441    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90647765     iterations=     7 aa     -1.02728       -0.556680         2.43729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36780036     iterations=    15 aa      2.00474        0.669055        -1.71126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85443601     iterations=    22 aa     -1.62276        -1.23740        0.561279E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88326997     iterations=    21 aa    -0.846278        0.439795        -2.29736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71722468     iterations=    11 aa      1.81556        -2.13040        -1.60316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67135474     iterations=    18 aa    -0.906285       -0.275589E-01     2.56261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74523124     iterations=    11 aa    -0.880630        -1.19415        -2.41491    
guidesymopt> BEST orientation guidesym value     -20.90647765     for aa    -0.9442932596        -2.374394832        -1.069075812     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3832095     RMS=    0.7885183339E-02
guidesymcheck> mean and sd:         0.4885943864        0.3502357630 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5222844871        0.4135948228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        2.2872292707        2.6488361857       -3.2844150840
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59997 E=    -119.170949605386     steps=  105 RMS= 0.78558E-02 Markov E=    -120.383209514755     t=     3618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59998 E=    -119.272779967056     steps=   80 RMS= 0.76159E-02 Markov E=    -120.383209514755     t=     3618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      59999 E=    -119.961216981944     steps=   93 RMS= 0.61478E-02 Markov E=    -120.383209514755     t=     3618.8
guidesymopt> initial guidesym value for identity orientation=    -20.62615981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79418234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40134349     iterations=    14 aa     0.546347        0.263651        -2.76004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47453591     iterations=    12 aa     -1.12789         1.68987        -1.55252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69093707     iterations=     8 aa     -2.13654        0.281253E-01    0.850663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49615816     iterations=    12 aa     0.657645       -0.523805        0.815110    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82372588     iterations=    21 aa     0.838898        -3.11553        -1.37452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69093707     iterations=    11 aa     0.461949         2.25617        -1.26192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62871059     iterations=    15 aa      1.56447       -0.443434       -0.276086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62871059     iterations=    11 aa      1.53548        0.674711        0.781634    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50189731     iterations=    10 aa     -2.55777        -1.43659       -0.200545    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82372588     iterations=    10 aa    -0.719629       -0.508964       -0.164576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62871059     iterations=     8 aa     0.338703E-01     2.08975        -2.18631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69093707     iterations=    19 aa    -0.670938E-01    -1.27226        -1.62148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42467167     iterations=    13 aa    -0.913727E-01    -1.34363        0.735843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49615816     iterations=    18 aa     0.757866       -0.416873         1.13338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62871059     iterations=    11 aa      1.04095         1.59337         1.60719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48036511     iterations=    13 aa    -0.711489         2.33758        -1.39469    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82372588     iterations=    10 aa    -0.191521       -0.924755         1.23401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71314235     iterations=    15 aa     0.792899        0.356501       -0.513757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79418234     iterations=    13 aa      1.25076         2.86925         1.46229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69093707     iterations=    10 aa     0.329786        -1.12986        -1.03686    
guidesymopt> BEST orientation guidesym value     -20.82372588     for aa    -0.1915212830       -0.9247548621         1.234005081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9612170     RMS=    0.6147781250E-02
guidesymcheck> mean and sd:         0.5175276021        0.3883681026 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.1573197359        2.1573197359       -3.7628507487
guidesymcheck> mean and sd:         0.4995065480        0.3047893329 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60000 E=    -119.455531596000     steps=   88 RMS= 0.62777E-02 Markov E=    -119.961216981944     t=     3618.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60001 E=    -119.637951212257     steps=  108 RMS= 0.69030E-02 Markov E=    -119.961216981944     t=     3618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60002 E=    -119.943382928199     steps=   79 RMS= 0.75067E-02 Markov E=    -119.961216981944     t=     3619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60003 E=    -119.040784696293     steps=   88 RMS= 0.56027E-02 Markov E=    -119.961216981944     t=     3619.0
guidesymopt> initial guidesym value for identity orientation=    -20.28150195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51340520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10256289     iterations=     8 aa      1.52407       -0.463009         2.24158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47316672     iterations=    15 aa     0.190863        0.645907        -2.03264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63099386     iterations=     7 aa     0.670941        0.597098       -0.340639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50288323     iterations=    20 aa     -1.58018         2.29614         1.11745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37285416     iterations=    15 aa    -0.832949E-01    0.179076         1.68193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15128870     iterations=     7 aa     -2.18079       -0.446224        -2.10712    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15128870     iterations=    13 aa      1.97901       -0.350519         1.80780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27541923     iterations=    13 aa    -0.950799         2.11937       -0.408686E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51777543     iterations=     9 aa     0.999890       -0.870395       -0.187106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36814920     iterations=     9 aa      1.40818        0.729741        -1.25001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10256289     iterations=    12 aa     0.697696         1.82632       -0.410140    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63099386     iterations=    11 aa     0.402364        0.803838        0.366908    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63099386     iterations=     8 aa      1.01850        0.839312E-02    -1.66780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51777543     iterations=     8 aa    -0.601490E-01    -1.53622        -1.66523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15128870     iterations=     9 aa      1.81851       -0.605488         1.62204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15163538     iterations=    10 aa     0.349519       -0.332132        0.170302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18952819     iterations=     8 aa      1.41089        0.512662        0.617658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18231628     iterations=     8 aa     0.420679        -1.86758        0.446582    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.65811262     iterations=    16 aa     -1.06137       -0.333314         1.88018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46809526     iterations=     7 aa     0.389351        -2.38419       -0.675744E-01
guidesymopt> BEST orientation guidesym value     -20.65811262     for aa     -1.061368551       -0.3333136008         1.880179644     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.0407847     RMS=    0.5602707166E-02
guidesymcheck> mean and sd:         0.5493752782        0.5126609646 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        2.1473231058        2.1473231058       -3.3969579956
      34        2.3571972532        2.3571972532       -3.3631593020
guidesymcheck> suggest replacing atom       34 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60004 E=     -119.0309612606 steps=   80 RMS= 0.61066E-02                               t=     3619.1
guidesymcheck> suggest replacing atom       15 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60005 E=     -118.8910958735 steps=  127 RMS= 0.70074E-02                               t=     3619.2
guidesymcheck> mean and sd:         0.4773762673        0.3676867434 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60006 E=    -119.139503582504     steps=  153 RMS= 0.66967E-02 Markov E=    -119.040784696293     t=     3619.3
guidesymopt> initial guidesym value for identity orientation=    -20.68679336    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76677301    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14234561     iterations=    17 aa      1.75387        -1.28214        0.316765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60883489     iterations=    29 aa      2.43778         1.62107        -1.09536    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14234561     iterations=    13 aa      2.28760         1.37507         1.42334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89401959     iterations=    12 aa    -0.504132        -1.22498         1.78643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83164015     iterations=    14 aa    -0.991583       -0.168068        -1.32779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95098981     iterations=    18 aa    -0.159715         1.19361         1.69239    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.14234561     iterations=    10 aa      2.26663         1.44889         1.43894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77871975     iterations=    14 aa    -0.687835        -2.11764        -1.47408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67306634     iterations=    11 aa    -0.127923       -0.945622        -2.32070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13649906     iterations=    20 aa      1.71771        -1.35333        0.916415E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75134209     iterations=    11 aa     0.296520        -1.33661       -0.889571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60883489     iterations=    10 aa     0.876908        0.969733E-01     2.11848    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14234561     iterations=     6 aa    -0.408406        0.907553       -0.443660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77871975     iterations=    15 aa     -1.26253        0.296526        0.851204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52703492     iterations=     6 aa     -1.57557       -0.686363        0.414766    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14234561     iterations=    15 aa     -1.17745       -0.868961         2.72210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89401959     iterations=     9 aa      1.71165        -1.34709        -1.01311    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14234561     iterations=    17 aa    -0.781144        -2.25886        -1.07917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89401959     iterations=     6 aa    -0.939309       -0.690646        0.841020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50235313     iterations=     8 aa    -0.328599       -0.280393         2.43203    
guidesymopt> BEST orientation guidesym value     -21.14234561     for aa      2.266632633         1.448890200         1.438941836     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.1395036     RMS=    0.6696748014E-02
guidesymcheck> mean and sd:         0.4719579817        0.3241167254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6250751546        1.6250751546       -3.6553287376
guidesymcheck> mean and sd:         0.4620953279        0.3077802217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5115092834        2.1464172784       -3.3407281151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60007 E=    -118.698634355266     steps=   91 RMS= 0.60558E-02 Markov E=    -119.139503582504     t=     3619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60008 E=    -119.065207897100     steps=  128 RMS= 0.54066E-02 Markov E=    -119.139503582504     t=     3619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60009 E=    -118.806972363529     steps=  119 RMS= 0.74629E-02 Markov E=    -119.139503582504     t=     3619.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60010 E=    -119.707373884210     steps=  173 RMS= 0.63926E-02 Markov E=    -119.139503582504     t=     3619.6
guidesymopt> initial guidesym value for identity orientation=    -20.50809452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60885218    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15335600     iterations=    10 aa      1.81191        -1.21768        0.326286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89673737     iterations=     7 aa      1.26984        0.143470        -2.29688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26945093     iterations=    18 aa      1.12951       -0.740238       -0.889285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31317790     iterations=     9 aa     0.405541        0.820316E-01     1.44562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60885218     iterations=     6 aa    -0.519578E-01   -0.110146        -2.48972    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11481474     iterations=    14 aa     0.615084        0.993312E-01   -0.497421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43166247     iterations=    15 aa    -0.188913        -1.01933        0.834775    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26945093     iterations=     7 aa     0.234200        -1.71657        -2.24329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39115162     iterations=     7 aa    -0.248615         1.19130         1.63150    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15335600     iterations=    15 aa    -0.350032        0.930466       -0.613566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21579880     iterations=    12 aa      1.63607         1.03836        -1.13651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11754716     iterations=     7 aa     -2.33868       -0.271222        0.220904    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38370688     iterations=    23 aa      1.98263       -0.973965       -0.129889    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15335600     iterations=    13 aa    -0.894821        -2.26521        -1.13550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19964304     iterations=     8 aa     0.739625        -1.32602        -2.02865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11754716     iterations=     9 aa     0.308879       -0.942493        -2.14251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60885218     iterations=     9 aa      3.20682       -0.463897E-02   -0.102860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49278874     iterations=    22 aa    -0.519733       -0.804181        0.600377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38370688     iterations=     8 aa    -0.882339        0.311448        0.120711E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39115162     iterations=    13 aa     -1.70832        -1.20123       -0.304380    
guidesymopt> BEST orientation guidesym value     -21.15335600     for aa    -0.3500323339        0.9304656816       -0.6135657081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7073739     RMS=    0.6392632268E-02
guidesymcheck> mean and sd:         0.4339001143        0.3567837833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8264326520        1.8264326520       -3.7214074435
guidesymcheck> mean and sd:         0.4488282865        0.3742459183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7703105063        2.4129127055       -3.1304379162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60011 E=    -119.873286710451     steps=  124 RMS= 0.69160E-02 Markov E=    -119.707373884210     t=     3619.7
guidesymopt> initial guidesym value for identity orientation=    -20.48514525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52686493    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20796754     iterations=     9 aa     -1.80115         2.15964       -0.249870    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52686493     iterations=    15 aa     0.232317         3.13984       -0.716494E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58271216     iterations=    16 aa     -1.99871        -1.84254         1.20409    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26410765     iterations=    17 aa     -1.15336       -0.565735         2.38382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46195615     iterations=     7 aa     0.991809         2.26239        0.462162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35962844     iterations=    12 aa     -2.46304         1.23370        -1.09817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40668223     iterations=     8 aa      1.18544       -0.973873       -0.974066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20796754     iterations=     8 aa      1.27248         2.83518       -0.571221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58271216     iterations=    12 aa     -2.37366        0.251810E-01    0.615206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31013910     iterations=     9 aa     -3.06217        0.627748       -0.768155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58271216     iterations=    13 aa     -2.34722       -0.879703        0.941348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31348132     iterations=    14 aa      1.19606         2.50116        0.215562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46415030     iterations=    12 aa     0.525855       -0.955722       -0.372464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56148083     iterations=     9 aa    -0.293594       -0.964135        0.622446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58271216     iterations=    10 aa     -2.38158       -0.636541        0.860876    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.26410765     iterations=    14 aa      1.65516         2.56528         1.52633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68592328     iterations=    24 aa    -0.142169E-01    -1.03886         1.60065    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26410765     iterations=    10 aa     -1.14493       -0.706219         2.54486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46415030     iterations=     6 aa    -0.334569         2.10240       -0.672210    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26410765     iterations=    16 aa     0.347935         1.08102        -1.84260    
guidesymopt> BEST orientation guidesym value     -21.26410765     for aa     0.3479354790         1.081019640        -1.842596824     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8732867     RMS=    0.6916000212E-02
guidesymcheck> mean and sd:         0.4291032998        0.3380387559 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8057821912        1.8057821912       -3.1440594283
guidesymcheck> mean and sd:         0.4112110117        0.3137659641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4795247721        1.6941779282       -3.7153767793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60012 E=    -119.706272462668     steps=  143 RMS= 0.73438E-02 Markov E=    -119.873286710451     t=     3619.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60013 E=    -118.715092061690     steps=  105 RMS= 0.69015E-02 Markov E=    -119.873286710451     t=     3619.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60014 E=    -119.678719621339     steps=   81 RMS= 0.68355E-02 Markov E=    -119.873286710451     t=     3619.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60015 E=    -119.271340054014     steps=  120 RMS= 0.74300E-02 Markov E=    -119.873286710451     t=     3620.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60016 E=    -119.124640443053     steps=   94 RMS= 0.61677E-02 Markov E=    -119.873286710451     t=     3620.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60017 E=    -119.301767001058     steps=  123 RMS= 0.78762E-02 Markov E=    -119.873286710451     t=     3620.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60018 E=    -120.502476886543     steps=  120 RMS= 0.54189E-02 Markov E=    -119.873286710451     t=     3620.2
guidesymopt> initial guidesym value for identity orientation=    -19.98820473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57384145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02077179     iterations=    10 aa     -1.41409       -0.948525E-01     1.26860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94751607     iterations=    10 aa     -1.59126        0.205745        -2.08026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05951052     iterations=    19 aa     -2.95024        0.740910        0.286567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09397420     iterations=    10 aa     0.253729         1.37842       -0.457274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14019221     iterations=    15 aa      1.26814        -2.24349        -1.59870    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57384145     iterations=    17 aa    -0.317003         1.13038         1.76720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46198241     iterations=    10 aa     -1.00655       -0.240364       -0.856282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19008406     iterations=    19 aa      1.76273        0.597891        0.237502    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57384145     iterations=    14 aa      1.02136        0.295022        -1.06216    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77556720     iterations=    13 aa      1.94990         1.73754         1.43043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34450111     iterations=    16 aa    -0.545363        -1.23286        -2.31753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10854786     iterations=     8 aa    -0.563854         3.15524       -0.575305    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13995032     iterations=    13 aa    -0.194337        -2.27112       -0.473302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57384145     iterations=     9 aa     -1.90342        -1.03078       -0.429967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46198241     iterations=    10 aa      2.19222        0.311936       -0.644639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30897417     iterations=    10 aa     -1.96796        -1.27344        -1.73055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46198241     iterations=    15 aa      2.13284        0.506932       -0.542422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09397420     iterations=    11 aa     -1.84758        0.150257         2.19773    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77556720     iterations=    16 aa    -0.762595E-01    -2.33023        -1.03832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30897417     iterations=     8 aa     0.703064E-01    -1.87853       -0.480023    
guidesymopt> BEST orientation guidesym value     -20.77556720     for aa      1.949902425         1.737535098         1.430432137     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5024769     RMS=    0.5418930148E-02
guidesymcheck> mean and sd:         0.4478502291        0.3026380688 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4757862907        0.3429805071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5254912728        1.6466371186       -3.3559456308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60019 E=    -120.502625089385     steps=   82 RMS= 0.54329E-02 Markov E=    -120.502476886543     t=     3620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60020 E=    -119.434997598915     steps=   95 RMS= 0.78372E-02 Markov E=    -120.502625089385     t=     3620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60021 E=    -120.214814434364     steps=   64 RMS= 0.62158E-02 Markov E=    -120.502625089385     t=     3620.4
guidesymopt> initial guidesym value for identity orientation=    -20.00461663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42606728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17878399     iterations=     9 aa      2.35462       -0.653754        0.287461    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60427887     iterations=    21 aa     -1.71742         2.47254        -1.53862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42606728     iterations=    16 aa      1.10653       -0.375856E-01     1.33115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01930143     iterations=     9 aa    -0.523574         2.79706       -0.329551E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05029604     iterations=    10 aa    -0.375608       -0.883830       -0.247669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12267594     iterations=     8 aa    -0.515767        0.377328         2.06593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10398775     iterations=    12 aa     -2.77278        -1.69168       -0.210576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98205030     iterations=     7 aa    -0.335370       -0.565394        0.353153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06995058     iterations=    13 aa      1.06094        0.640495        -2.51439    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60427887     iterations=    11 aa      1.08988        0.194932E-01    -1.54575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01930143     iterations=    10 aa    -0.987803         2.66900        0.390020E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42606728     iterations=    14 aa      1.14917        0.707382         2.34477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17878399     iterations=     9 aa    -0.303461        0.694109        -1.08705    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64870307     iterations=    16 aa    -0.480181        -2.33021       -0.996455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42399243     iterations=    12 aa     0.170313         1.20194        -1.28805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74835532     iterations=    11 aa     -1.66275        -1.29846        0.605679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46375958     iterations=    11 aa     -1.02548       -0.198937       -0.944908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18975366     iterations=     8 aa     -1.08095       -0.986361         1.98794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46375958     iterations=    12 aa      2.28786       -0.386337       -0.976469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44832627     iterations=    13 aa     0.326226       -0.864133       -0.943713    
guidesymopt> BEST orientation guidesym value     -20.64870307     for aa    -0.4801808110        -2.330209024       -0.9964551493     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2148144     RMS=    0.6215792885E-02
guidesymcheck> mean and sd:         0.4498165722        0.2904842705 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5525810360        1.5525810360       -3.7655015354
guidesymcheck> mean and sd:         0.4500755846        0.3271043834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.2040966517        2.5676519566       -3.7588854770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60022 E=    -119.795444191402     steps=   94 RMS= 0.79041E-02 Markov E=    -120.214814434364     t=     3620.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60023 E=    -119.445927655021     steps=  131 RMS= 0.79947E-02 Markov E=    -120.214814434364     t=     3620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60024 E=    -119.579781781744     steps=  107 RMS= 0.77707E-02 Markov E=    -120.214814434364     t=     3620.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60025 E=    -119.732867082341     steps=   90 RMS= 0.59482E-02 Markov E=    -120.214814434364     t=     3620.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60026 E=    -120.867588258188     steps=  107 RMS= 0.70326E-02 Markov E=    -120.214814434364     t=     3620.7
guidesymopt> initial guidesym value for identity orientation=    -20.07779858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73543401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29618316     iterations=    13 aa    -0.233484        -1.66046       -0.393870    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73543401     iterations=    10 aa     -1.02373         2.23140         1.38434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47220558     iterations=    12 aa     0.623810        0.593507       -0.191624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91625565     iterations=     9 aa      1.51401       -0.589247        -1.83896    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73543401     iterations=    19 aa     0.334711        -1.24605         1.91802    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00094728     iterations=     7 aa    -0.416728         2.71262       -0.454594E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73543401     iterations=    11 aa      1.87871        0.915127       -0.363679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22197651     iterations=    17 aa      1.76007       -0.402293       -0.600457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37561314     iterations=    11 aa     0.619408         1.28025        -1.82175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00442974     iterations=    13 aa      1.51156        -1.09379         2.05645    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73543401     iterations=    14 aa     0.219678         2.18009        0.858200    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52156170     iterations=    19 aa     0.521336       -0.861799       -0.278843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43251108     iterations=    18 aa     -1.12872        0.487975E-01     1.21197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99287838     iterations=     8 aa     0.889377         1.88731       -0.717175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55207551     iterations=    17 aa     -1.05840        -2.27354        -1.14785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22197651     iterations=    13 aa     -1.17833         1.00351        -1.47224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15072132     iterations=    10 aa     0.999141        -1.10426        -1.44055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18741877     iterations=    11 aa     -1.88533        0.656905        0.146351    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73543401     iterations=     9 aa      1.52469        -2.44800        -1.68146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99287838     iterations=    12 aa     0.630866         1.95634       -0.560149    
guidesymopt> BEST orientation guidesym value     -20.73543401     for aa      1.524691798        -2.448004032        -1.681457833     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8675883     RMS=    0.7032564412E-02
guidesymcheck> mean and sd:         0.4694785830        0.3622131541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7154355426        1.7154355426       -3.7400192796
guidesymcheck> mean and sd:         0.4375290957        0.3031642013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3586877009        2.4029893194       -3.6676914547
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60027 E=    -120.545319285882     steps=   75 RMS= 0.57696E-02 Markov E=    -120.867588258188     t=     3620.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60028 E=    -119.130899215955     steps=  101 RMS= 0.78477E-02 Markov E=    -120.867588258188     t=     3620.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60029 E=    -119.253753897544     steps=   83 RMS= 0.79711E-02 Markov E=    -120.867588258188     t=     3620.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60030 E=    -119.810829233163     steps=   69 RMS= 0.56230E-02 Markov E=    -120.867588258188     t=     3620.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60031 E=    -120.214879975408     steps=   54 RMS= 0.56926E-02 Markov E=    -120.867588258188     t=     3620.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60032 E=    -119.517125079449     steps=  129 RMS= 0.76857E-02 Markov E=    -120.867588258188     t=     3621.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60033 E=    -120.065353117404     steps=  108 RMS= 0.69165E-02 Markov E=    -120.867588258188     t=     3621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60034 E=    -120.874197359496     steps=   59 RMS= 0.66103E-02 Markov E=    -120.867588258188     t=     3621.1
guidesymopt> initial guidesym value for identity orientation=    -20.08458330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56237781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16094007     iterations=    10 aa    -0.376213        -1.40190         1.61150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28422735     iterations=    19 aa     -1.71485        0.537437         1.76781    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56237781     iterations=    13 aa      1.06097       -0.151509         1.36631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95083801     iterations=    10 aa      1.49395       -0.140132         2.33619    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74930029     iterations=    16 aa     -1.77987         2.02928         1.59023    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99475343     iterations=    13 aa     0.667375       -0.493193         1.49414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95692037     iterations=     8 aa     0.534506        0.345218        -1.61038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31383997     iterations=    11 aa     0.181192        0.300927        0.421468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95083801     iterations=    13 aa      2.19858         1.00860        -1.44626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30995526     iterations=    10 aa      1.94091         1.39628       -0.683221E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56237781     iterations=    12 aa      1.11027         1.12406         2.94045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95571283     iterations=     7 aa     -1.51232         1.42116         1.64289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28422735     iterations=    21 aa     0.311290         1.48326       -0.534519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31426917     iterations=    10 aa     0.142009        0.175869       -0.695352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57550875     iterations=     7 aa      2.35356       -0.604361E-01    0.904109    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25741220     iterations=     8 aa    -0.298036        -1.67168         1.93174    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74930029     iterations=     7 aa     0.288566        -1.24310         1.90034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31383997     iterations=    10 aa     -2.37727         1.94325       -0.539418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28422735     iterations=    14 aa      1.95824        0.493594        -2.16835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28646151     iterations=    14 aa    -0.908886        0.366657        -1.38458    
guidesymopt> BEST orientation guidesym value     -20.74930029     for aa     -1.779867126         2.029283218         1.590232909     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8741974     RMS=    0.6610333160E-02
guidesymcheck> mean and sd:         0.4721621064        0.3549519724 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6023690950        1.6023690950       -3.7041225085
guidesymcheck> mean and sd:         0.4312540167        0.2950908282 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60035 E=    -120.874270731186     steps=   60 RMS= 0.62004E-02 Markov E=    -120.874197359496     t=     3621.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60036 E=    -119.629759479410     steps=  119 RMS= 0.78089E-02 Markov E=    -120.874270731186     t=     3621.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60037 E=    -119.272694703050     steps=   86 RMS= 0.72991E-02 Markov E=    -120.874270731186     t=     3621.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60038 E=    -120.419147788757     steps=  101 RMS= 0.75291E-02 Markov E=    -120.874270731186     t=     3621.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60039 E=    -119.947801061168     steps=   65 RMS= 0.59276E-02 Markov E=    -120.874270731186     t=     3621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60040 E=    -120.599194875426     steps=   88 RMS= 0.63771E-02 Markov E=    -120.874270731186     t=     3621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60041 E=    -119.916868829750     steps=   99 RMS= 0.56426E-02 Markov E=    -120.874270731186     t=     3621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60042 E=    -120.950877939310     steps=  107 RMS= 0.48374E-02 Markov E=    -120.874270731186     t=     3621.5
guidesymopt> initial guidesym value for identity orientation=    -20.10707348    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15609143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08702442     iterations=    11 aa     -1.46098        -1.49692        -2.41527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06407540     iterations=    16 aa     -3.00761       -0.378316        0.520926    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56806710     iterations=    16 aa     -1.32739        -2.70944         1.69482    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06407540     iterations=    15 aa    -0.535176        -3.39692        0.274500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38496973     iterations=     8 aa     0.432188       -0.836612         2.35092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49350978     iterations=    15 aa    -0.552999         2.29469        0.845170    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01546363     iterations=    13 aa    -0.950640        -1.31834         2.87185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18482554     iterations=    16 aa    -0.288690         1.42315        0.248563    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01546363     iterations=    23 aa      2.25817        0.668510         1.11939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70544114     iterations=    15 aa     -2.35388        0.240114        -1.08697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14345042     iterations=     7 aa     -2.02233        -1.98201        0.380472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70544114     iterations=    17 aa    -0.677699E-01    -2.23338        0.748989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01375373     iterations=    11 aa    -0.172827         1.71104       -0.231214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17345837     iterations=    12 aa     0.588930       -0.923837         1.12032    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01546363     iterations=    16 aa     0.534134         1.21839        -2.25318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56806710     iterations=    14 aa      1.86282         1.94839        -1.59371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58146092     iterations=    12 aa    -0.435346E-01     2.52722       -0.992633    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01546363     iterations=    14 aa      1.93796       -0.892398        0.337043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01546363     iterations=    19 aa    -0.862402        0.562258        0.251031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04129077     iterations=    10 aa     0.897116E-01    -2.19994         1.54001    
guidesymopt> BEST orientation guidesym value     -21.01546363     for aa    -0.9506404000        -1.318339586         2.871852316     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9508779     RMS=    0.4837394924E-02
guidesymcheck> mean and sd:         0.4015373019        0.2804864846 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3945751312        0.2732966721 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60043 E=    -120.551906619586     steps=  104 RMS= 0.65088E-02 Markov E=    -120.950877939310     t=     3621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60044 E=    -120.151508343838     steps=   69 RMS= 0.64770E-02 Markov E=    -120.950877939310     t=     3621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60045 E=    -120.371536913251     steps=   99 RMS= 0.72747E-02 Markov E=    -120.950877939310     t=     3621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60046 E=    -121.047711943251     steps=   89 RMS= 0.59177E-02 Markov E=    -120.950877939310     t=     3621.8
guidesymopt> initial guidesym value for identity orientation=    -20.34092461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15348961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40564042     iterations=    19 aa     -1.37527       -0.324665        0.255018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15348961     iterations=     9 aa      2.14256         1.20169         1.31736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40564042     iterations=    16 aa     -1.27318        0.772725        -1.02366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68516101     iterations=    15 aa    -0.482527        -1.20577        -2.06715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86658586     iterations=    13 aa     -1.24919        -1.73013        0.254856E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35391771     iterations=    11 aa    -0.311043E-01    0.123102E-01    -2.55868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33233561     iterations=     8 aa     0.728223        -1.87675        -2.08243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99885953     iterations=    11 aa    -0.330310        0.558562         1.50961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59558376     iterations=    13 aa     0.316381       -0.896664        -1.51292    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56382176     iterations=    12 aa    -0.708673E-01   -0.908179         1.32425    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56382176     iterations=    14 aa      2.43171        0.389113E-01   -0.756432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35391771     iterations=     9 aa     -2.07922        -2.38836        0.190608E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36353334     iterations=    12 aa    -0.484046         1.38073        0.457872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86658586     iterations=    10 aa      1.39514        -2.06790         1.29189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35391771     iterations=     9 aa      1.10515        -2.95445       -0.337867E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35391771     iterations=    20 aa      3.08024        0.514618       -0.262839E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86658586     iterations=    13 aa    -0.484023         1.09651         1.87861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61567933     iterations=     8 aa     0.728258       -0.579308       -0.201660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33233561     iterations=    13 aa    -0.920651        -1.51853         1.24329    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36353334     iterations=    11 aa      1.02962         1.19161        -1.24088    
guidesymopt> BEST orientation guidesym value     -21.15348961     for aa     0.3346627773         1.235288725        -2.025805495     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0477119     RMS=    0.5917674170E-02
guidesymcheck> mean and sd:         0.4085357661        0.3033576198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.3608834327        1.3608834327       -3.2582988331
guidesymcheck> mean and sd:         0.3999357120        0.2819844195 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60047 E=    -119.224116728972     steps=   66 RMS= 0.66699E-02 Markov E=    -121.047711943251     t=     3621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60048 E=    -120.581896316104     steps=   66 RMS= 0.77298E-02 Markov E=    -121.047711943251     t=     3621.9
guidesymopt> initial guidesym value for identity orientation=    -20.46102188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95532444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36781722     iterations=     9 aa     0.359294       -0.543046        -2.71676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26176673     iterations=     8 aa     0.431033       -0.170941        0.681644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90267835     iterations=    10 aa     0.203373        0.975145        0.775968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72171151     iterations=    15 aa    -0.584434         2.31003        0.877498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72171151     iterations=    17 aa    -0.283364         2.32001        0.756443    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26802723     iterations=    31 aa    -0.991643        0.396094        0.568277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72486813     iterations=    12 aa    -0.567845       -0.619903        0.556069E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72171151     iterations=    14 aa     -1.01419       -0.155576        -1.52599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90267835     iterations=    10 aa     -1.02439        -1.92115        0.157631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90267835     iterations=    17 aa     -1.68776        -1.39149       -0.288534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39734272     iterations=    10 aa      1.00907       -0.944190       -0.706907E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95532444     iterations=     9 aa     0.669428E-01    -1.11529        -1.28459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18236108     iterations=     8 aa     -2.57902       -0.687552        -1.01482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25348457     iterations=     9 aa     0.590601        -2.76877       -0.832020E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72171151     iterations=     8 aa     0.705173         2.12440        0.295981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90267835     iterations=    10 aa     -1.36836        0.765969         2.95988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75665382     iterations=    15 aa    -0.556264        0.676338        0.141687E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72171151     iterations=     8 aa      1.03179       -0.834790         2.66965    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17217884     iterations=    11 aa    -0.873860        -2.41720        0.767244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90267835     iterations=    12 aa     -1.44230        -1.62804       -0.110909    
guidesymopt> BEST orientation guidesym value     -21.26802723     for aa    -0.9916427816        0.3960941685        0.5682769452     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5818963     RMS=    0.7729775152E-02
guidesymcheck> mean and sd:         0.4128717217        0.3236223739 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4870557147        1.4870557147       -3.2503106228
guidesymcheck> mean and sd:         0.4199193073        0.3487377243 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.0213517799        3.2385949668       -2.7699188212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60049 E=    -120.220454592752     steps=  135 RMS= 0.53040E-02 Markov E=    -120.581896316104     t=     3622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60050 E=    -119.421236780965     steps=   55 RMS= 0.72337E-02 Markov E=    -120.581896316104     t=     3622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60051 E=    -120.322664838271     steps=  105 RMS= 0.78702E-02 Markov E=    -120.581896316104     t=     3622.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60052 E=    -119.246575964264     steps=   58 RMS= 0.61146E-02 Markov E=    -120.581896316104     t=     3622.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60053 E=    -120.581928848491     steps=   55 RMS= 0.75139E-02 Markov E=    -120.581896316104     t=     3622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60054 E=    -120.263610914409     steps=   74 RMS= 0.54698E-02 Markov E=    -120.581928848491     t=     3622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60055 E=    -119.737411216926     steps=  113 RMS= 0.68177E-02 Markov E=    -120.581928848491     t=     3622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60056 E=    -120.582543506779     steps=   74 RMS= 0.78860E-02 Markov E=    -120.581928848491     t=     3622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60057 E=    -120.550031566462     steps=   89 RMS= 0.71274E-02 Markov E=    -120.582543506779     t=     3622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60058 E=    -119.516037161091     steps=  125 RMS= 0.76836E-02 Markov E=    -120.582543506779     t=     3622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60059 E=    -117.741243040875     steps=  106 RMS= 0.73054E-02 Markov E=    -120.582543506779     t=     3622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60060 E=    -120.582821080383     steps=   55 RMS= 0.66253E-02 Markov E=    -120.582543506779     t=     3622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60061 E=    -120.045609438583     steps=  109 RMS= 0.63819E-02 Markov E=    -120.582821080383     t=     3622.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60062 E=    -121.072735135341     steps=   97 RMS= 0.79051E-02 Markov E=    -120.582821080383     t=     3622.7
guidesymopt> initial guidesym value for identity orientation=    -20.30615898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20451300    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11732109     iterations=     7 aa      1.19857         1.12718        -1.86393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55888157     iterations=    22 aa      1.16382         2.20263        -1.40109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28655401     iterations=    11 aa     -1.64250       -0.607507        0.646784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53533369     iterations=     8 aa      1.55621       -0.915376       -0.838916    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53299825     iterations=    10 aa      2.31296        0.468028       -0.853663    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20577650     iterations=    14 aa      1.15813       -0.605196         1.95548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28655401     iterations=    12 aa     0.599661         1.75299         2.06186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20577650     iterations=    16 aa     0.110185        -1.07372        0.214816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53594151     iterations=    12 aa    -0.815659         1.03018         2.34679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55888157     iterations=    18 aa    -0.461112         2.11208       -0.700874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12717404     iterations=    10 aa      1.59573        -1.97914       -0.463857    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26492487     iterations=    15 aa     0.149576       -0.149988       -0.967468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53299825     iterations=    11 aa     0.388707       -0.998094         1.72052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53594151     iterations=    18 aa    -0.746690        -2.03587        0.337889    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20451300     iterations=     9 aa     -1.14891       -0.869015E-01     1.36681    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20451300     iterations=    18 aa     -3.00934        -1.19980        -1.64614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32336933     iterations=     9 aa    -0.976261        0.100724       -0.988903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62745053     iterations=    12 aa     -1.01573       -0.235572         2.05452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32336933     iterations=     6 aa    -0.704655       -0.639664        0.562377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28760304     iterations=     9 aa     -2.62095        0.640098        0.807885    
guidesymopt> BEST orientation guidesym value     -21.20451300     for aa    -0.8860641479        0.5721800591        0.2021747018     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0727351     RMS=    0.7905117241E-02
guidesymcheck> mean and sd:         0.4066867602        0.3485781274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6067159442        1.6067159442       -3.7889038500
guidesymcheck> mean and sd:         0.3936772325        0.3092710770 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60063 E=    -120.314366645038     steps=  182 RMS= 0.66644E-02 Markov E=    -121.072735135341     t=     3622.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60064 E=    -120.218473472131     steps=   80 RMS= 0.75788E-02 Markov E=    -121.072735135341     t=     3622.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60065 E=    -119.623555500914     steps=  128 RMS= 0.77105E-02 Markov E=    -121.072735135341     t=     3622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60066 E=    -119.791470149920     steps=   51 RMS= 0.69894E-02 Markov E=    -121.072735135341     t=     3622.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60067 E=    -119.668398029553     steps=  132 RMS= 0.78268E-02 Markov E=    -121.072735135341     t=     3623.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60068 E=    -120.781633228318     steps=   75 RMS= 0.50613E-02 Markov E=    -121.072735135341     t=     3623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60069 E=    -121.070874908217     steps=   74 RMS= 0.76116E-02 Markov E=    -121.072735135341     t=     3623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60070 E=    -119.888662190610     steps=   76 RMS= 0.61210E-02 Markov E=    -121.070874908217     t=     3623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60071 E=    -120.938563808066     steps=   61 RMS= 0.75671E-02 Markov E=    -121.070874908217     t=     3623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60072 E=    -120.335199628808     steps=   96 RMS= 0.69485E-02 Markov E=    -121.070874908217     t=     3623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60073 E=    -119.610384973742     steps=   90 RMS= 0.71965E-02 Markov E=    -121.070874908217     t=     3623.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60074 E=    -121.046924861695     steps=   62 RMS= 0.75748E-02 Markov E=    -121.070874908217     t=     3623.3
guidesymopt> initial guidesym value for identity orientation=    -20.26216166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13792352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13792352     iterations=    18 aa     -1.09460       -0.973665         2.49455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56307939     iterations=    13 aa    -0.746449       -0.396497       -0.517159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20903571     iterations=     9 aa     0.214752       -0.509128        -2.87926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56307939     iterations=    13 aa     0.755527         2.23265        0.484095    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99023593     iterations=    17 aa     0.903063        0.869148E-01     2.58211    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13792352     iterations=    19 aa    -0.729316        -2.31354        -1.30157    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13792352     iterations=    13 aa    -0.845243        0.628912        0.109013    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13792352     iterations=     9 aa     0.385499        -2.16755       -0.819328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56307939     iterations=    17 aa    -0.942244        0.638859        -2.50866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76528919     iterations=     7 aa      1.28103       -0.822516        -2.64359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54754221     iterations=    16 aa     0.214466       -0.996274        -1.48842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19448492     iterations=    10 aa    -0.232049        -1.09737       -0.374271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76528919     iterations=     7 aa     0.914773        0.555412       -0.727865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94338499     iterations=     5 aa    -0.937363         1.02597        0.699791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41788825     iterations=    11 aa     -1.01660       -0.372777       -0.727991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54754221     iterations=    18 aa     0.956410        0.570228         1.99622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41788825     iterations=     9 aa      1.15994         1.74792        0.279534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54754221     iterations=    13 aa     0.750766       -0.529910       -0.116544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56307939     iterations=    14 aa      2.33143        -1.30864        -1.13451    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76528919     iterations=    10 aa    -0.458137        -2.08623        0.486358    
guidesymopt> BEST orientation guidesym value     -21.13792352     for aa     -1.640157651        -2.120394219        -1.556686126     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0469249     RMS=    0.7574825880E-02
guidesymcheck> mean and sd:         0.3955249903        0.2816595597 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067351219        0.3109136782 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4554456144        1.7894389943       -3.2638799581
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60075 E=    -120.390225462640     steps=  119 RMS= 0.64073E-02 Markov E=    -121.046924861695     t=     3623.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60076 E=    -121.010484367334     steps=   74 RMS= 0.78419E-02 Markov E=    -121.046924861695     t=     3623.5
guidesymopt> initial guidesym value for identity orientation=    -20.36364437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26017309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41473165     iterations=    15 aa     0.349616E-01   -0.971140E-01    -2.65059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56636624     iterations=    13 aa      1.28775         1.38723         1.11385    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26017309     iterations=    12 aa     0.540863        -2.11540       -0.732711    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26017309     iterations=     9 aa     0.869260         1.22580        -2.59268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56416211     iterations=    13 aa     -1.77561        -1.35757       -0.250603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61654289     iterations=    13 aa     -2.22628         1.30895        -1.66852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23832241     iterations=    13 aa      2.08295        0.689065       -0.108028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68867779     iterations=    13 aa    -0.900465E-01    -1.18912        -1.53411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43132511     iterations=    13 aa     -1.26964         1.01080         1.36846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48398372     iterations=     8 aa    -0.676558         2.27330        0.886745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48398372     iterations=    17 aa     0.689400       -0.943795         2.15111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41473165     iterations=    18 aa     0.336869E-01   -0.984468E-01    -2.68229    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27909257     iterations=     8 aa     0.814019       -0.845299         1.45450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06566187     iterations=    18 aa     -1.57304        -1.99304       -0.347656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19358785     iterations=    12 aa     0.575404         1.71389       -0.871941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68626407     iterations=    11 aa      2.35994         1.50678         1.29148    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68626407     iterations=    11 aa     -1.06893       -0.385706         2.35428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23832241     iterations=     6 aa    -0.875680       -0.367687       -0.330238E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11315710     iterations=    10 aa      1.81868        -1.71131        0.490963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43132511     iterations=    15 aa      1.84275        0.488027        -2.07688    
guidesymopt> BEST orientation guidesym value     -21.26017309     for aa     0.2562318561         1.232047107        -1.916770181     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0104844     RMS=    0.7841885361E-02
guidesymcheck> mean and sd:         0.4060854013        0.3295315181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5477383578        1.5477383578       -3.0331409433
guidesymcheck> mean and sd:         0.3857498013        0.2956780422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3224189524        2.1635449629       -3.7601788181
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60077 E=    -119.797303154994     steps=   87 RMS= 0.61946E-02 Markov E=    -121.010484367334     t=     3623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60078 E=    -119.508281213422     steps=  105 RMS= 0.73536E-02 Markov E=    -121.010484367334     t=     3623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60079 E=    -120.615678692993     steps=   82 RMS= 0.60638E-02 Markov E=    -121.010484367334     t=     3623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60080 E=    -121.035821115025     steps=   76 RMS= 0.65544E-02 Markov E=    -121.010484367334     t=     3623.7
guidesymopt> initial guidesym value for identity orientation=    -20.49281056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29179208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61701475     iterations=     9 aa     -1.83234         1.72839         1.26220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29738779     iterations=    12 aa    -0.620282       -0.458437E-01    0.676089    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70432542     iterations=    16 aa     0.918932       -0.379130E-01     1.43688    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29179208     iterations=    12 aa     -1.17669       -0.385233         1.79365    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54698220     iterations=     9 aa     0.815174         1.26878        -1.04805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55213371     iterations=    18 aa      1.33311        -1.22355         1.30399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61701475     iterations=    11 aa      1.54738         1.55508       -0.430433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43862331     iterations=     7 aa     0.250977       -0.428522        -2.31307    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29179208     iterations=    14 aa     -1.11409        0.910762E-01     1.09477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54698220     iterations=     8 aa    -0.472059         1.35610        0.436249    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29179208     iterations=    13 aa     -1.96764        -1.98705        -1.62335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71883407     iterations=    10 aa    -0.470917        0.700949       -0.216347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55308379     iterations=    11 aa     0.945342E-01   -0.737722E-02   -0.599433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55308379     iterations=    10 aa     0.898558E-01   -0.477283E-01    -1.41954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36904511     iterations=    19 aa      1.77691         1.39758        0.177053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70432542     iterations=    21 aa     0.841758       -0.239067        0.998691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40353295     iterations=    19 aa      2.40922        0.616530        -1.51066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55308379     iterations=    11 aa     -3.04143       -0.217131       -0.214075E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61701475     iterations=    31 aa      1.42504        -3.23457        -1.38012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46302711     iterations=     6 aa    -0.858395       -0.418286        -2.65367    
guidesymopt> BEST orientation guidesym value     -21.29179208     for aa     0.6740770072         1.261827170        -2.405890311     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0358211     RMS=    0.6554352709E-02
guidesymcheck> mean and sd:         0.4313355269        0.3516938172 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4127393403        0.3241626867 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60081 E=    -119.334925484729     steps=  110 RMS= 0.78320E-02 Markov E=    -121.035821115025     t=     3623.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60082 E=    -121.073192995689     steps=   71 RMS= 0.62672E-02 Markov E=    -121.035821115025     t=     3623.9
guidesymopt> initial guidesym value for identity orientation=    -20.25272643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20065481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39543482     iterations=    11 aa    -0.857212E-02    0.319040       -0.592827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11395801     iterations=    10 aa    -0.387101       -0.128387       -0.968279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52960044     iterations=     9 aa     0.993933        -1.76616        -1.53619    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29128078     iterations=     6 aa    -0.733178       -0.608283        0.483680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44520018     iterations=    11 aa     -2.13103       -0.632439       -0.721191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11945313     iterations=    10 aa     0.902919         1.24885        -1.59308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49694827     iterations=     8 aa      1.00771         2.45674       -0.995287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49694827     iterations=    11 aa     0.116048         2.50400       -0.746122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52960044     iterations=    20 aa     -1.13719         1.03844        -1.27297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47765731     iterations=    11 aa    -0.723636         2.27523        0.926880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24261910     iterations=     9 aa    -0.637835         2.39194       -0.148156E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41511078     iterations=     9 aa     0.154405        -1.06485        -1.51903    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62173675     iterations=    10 aa      2.46073       -0.344421E-02    0.853256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47765731     iterations=     7 aa    -0.275416         2.30157        0.744482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44520018     iterations=    10 aa      1.05871        0.247168        -1.24710    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20065481     iterations=    13 aa      1.51337        -1.44252       -0.934656E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38232562     iterations=     8 aa    -0.108183E-01   -0.700064        -1.85854    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47765731     iterations=    15 aa     -1.09341       -0.439175E-02    -1.82070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29413118     iterations=    10 aa      2.88715        -1.28877        0.731443E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44520018     iterations=    12 aa    -0.989545         1.00730         2.53035    
guidesymopt> BEST orientation guidesym value     -21.20065481     for aa    -0.8981782574        0.5535398259        0.2392402815     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0731930     RMS=    0.6267229547E-02
guidesymcheck> mean and sd:         0.4071581153        0.3455942844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5990046784        1.5990046784       -3.7862225496
guidesymcheck> mean and sd:         0.3956041623        0.3059400984 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60083 E=    -120.708083463856     steps=   53 RMS= 0.60170E-02 Markov E=    -121.073192995689     t=     3623.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60084 E=    -120.878075050879     steps=   58 RMS= 0.73415E-02 Markov E=    -121.073192995689     t=     3624.0
guidesymopt> initial guidesym value for identity orientation=    -20.25700799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13188831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09093258     iterations=     7 aa    -0.945350        -1.63536        0.807645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43055179     iterations=    12 aa    -0.159321       -0.968047        0.765127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17585147     iterations=    22 aa      2.41350        0.534851        -1.70956    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04910003     iterations=    10 aa     0.272673         2.96017        0.343464    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37207463     iterations=     9 aa     0.727615       -0.623083       -0.203643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36242896     iterations=    13 aa      1.21132       -0.221964        -1.99721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18732669     iterations=     8 aa     -1.43197         2.60081       -0.231503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17585147     iterations=    20 aa    -0.743702E-01    -1.21913       -0.279126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22479727     iterations=    14 aa     0.533429         1.68238         1.72267    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13188831     iterations=    11 aa      1.94789         1.71104         1.46299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04977817     iterations=     7 aa     -1.03610        -2.62215        0.658300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38176888     iterations=    23 aa     0.576992       -0.478462        0.220637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21974126     iterations=    10 aa      1.18525         1.06824        -1.42697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43055179     iterations=    14 aa     -1.68487         1.95880         1.28391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04910003     iterations=    13 aa    -0.161685       -0.234487        0.957880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28245012     iterations=    15 aa     -2.28787        -1.95021       -0.425139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21974126     iterations=    22 aa      1.84511        0.426385        -2.15502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43055179     iterations=    15 aa      2.43312       -0.897121E-01    -1.07938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37207463     iterations=    13 aa     0.466910         2.46030        -1.18989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21974126     iterations=     9 aa      1.41600        -1.22241         1.17371    
guidesymopt> BEST orientation guidesym value     -21.13188831     for aa     -1.151839240       -0.2334858215         1.587965023     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8780751     RMS=    0.7341454929E-02
guidesymcheck> mean and sd:         0.4176023177        0.3376833519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6127249213        1.6127249213       -3.7556688090
guidesymcheck> mean and sd:         0.4060626552        0.2983413406 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60085 E=    -120.269915213112     steps=   82 RMS= 0.65571E-02 Markov E=    -120.878075050879     t=     3624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60086 E=    -120.351918453456     steps=  125 RMS= 0.79718E-02 Markov E=    -120.878075050879     t=     3624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60087 E=    -120.266761721125     steps=   67 RMS= 0.73839E-02 Markov E=    -120.878075050879     t=     3624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60088 E=    -120.876192238862     steps=   54 RMS= 0.75575E-02 Markov E=    -120.878075050879     t=     3624.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60089 E=    -119.250371328400     steps=  134 RMS= 0.65264E-02 Markov E=    -120.876192238862     t=     3624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60090 E=    -120.434588253886     steps=   70 RMS= 0.70874E-02 Markov E=    -120.876192238862     t=     3624.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60091 E=    -120.574717915375     steps=   82 RMS= 0.61699E-02 Markov E=    -120.876192238862     t=     3624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60092 E=    -119.177635457275     steps=  127 RMS= 0.73279E-02 Markov E=    -120.876192238862     t=     3624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60093 E=    -120.453612586478     steps=   74 RMS= 0.54531E-02 Markov E=    -120.876192238862     t=     3624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60094 E=    -119.924620982804     steps=   88 RMS= 0.60536E-02 Markov E=    -120.876192238862     t=     3624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60095 E=    -119.340531584278     steps=  133 RMS= 0.72976E-02 Markov E=    -120.876192238862     t=     3624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60096 E=    -119.902951166561     steps=  118 RMS= 0.62663E-02 Markov E=    -120.876192238862     t=     3624.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60097 E=    -120.539799218906     steps=  142 RMS= 0.64887E-02 Markov E=    -120.876192238862     t=     3624.8
guidesymopt> initial guidesym value for identity orientation=    -20.28467094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33477889    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95953550     iterations=    18 aa     -1.88437        0.234009         1.40537    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98653059     iterations=    14 aa      1.99613         1.43511        0.404606    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60658853     iterations=    11 aa     -1.36762         2.24588         1.28627    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80760308     iterations=    16 aa    -0.398364        0.952554       -0.776099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28669540     iterations=    13 aa    -0.320938         1.40492        0.193389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51907996     iterations=    24 aa      1.21615         2.49867         1.51547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19583187     iterations=     7 aa     0.217770        -2.58856        0.215897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25429302     iterations=    16 aa     0.848905        0.366697         2.15550    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80760308     iterations=     8 aa    -0.814510        0.590682        0.223212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19583187     iterations=     8 aa     0.970887        -2.45942        0.419787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25429302     iterations=    12 aa     0.561163       -0.488401        0.338080E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28669540     iterations=     6 aa      1.99134       -0.534250         1.68370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77844369     iterations=    12 aa    -0.156045        -2.41151        0.659459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65346318     iterations=     7 aa    -0.972875         1.13784         2.39297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77844369     iterations=    21 aa     0.737623        0.400263       -0.630973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34245088     iterations=     9 aa     0.366604        0.241024E-01   -0.976232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27965197     iterations=    12 aa      1.25735        0.284755       -0.682195    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80760308     iterations=    12 aa      1.21227         1.05488        -2.91203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77844369     iterations=    12 aa    -0.653699        -2.27063        0.457113    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95953550     iterations=     8 aa     -1.86142        0.290013         1.36379    
guidesymopt> BEST orientation guidesym value     -20.80760308     for aa    -0.8145095568        0.5906816677        0.2232119384     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5397992     RMS=    0.6488738325E-02
guidesymcheck> mean and sd:         0.4679721867        0.3424978250 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.0513051152        2.0513051152       -3.3238938969
guidesymcheck> mean and sd:         0.4478277777        0.2815991872 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.3246160533        1.6133013429       -3.6778188276
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60098 E=    -119.308000144522     steps=   99 RMS= 0.54425E-02 Markov E=    -120.539799218906     t=     3624.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60099 E=    -120.767350639469     steps=  176 RMS= 0.72443E-02 Markov E=    -120.539799218906     t=     3625.0
guidesymopt> initial guidesym value for identity orientation=    -20.33751597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41038258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41038258     iterations=    13 aa    -0.131899        0.796585E-02    0.223059    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55530730     iterations=    11 aa    -0.166169         2.43359        0.945914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09100912     iterations=     7 aa    -0.635992       -0.304927         2.56783    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55530730     iterations=    11 aa     0.714814        -1.06512         2.63628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47090086     iterations=    15 aa     -1.21983        0.320011        -2.09233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41038258     iterations=    17 aa     -2.16204        -2.36930       -0.178567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24499553     iterations=    15 aa     0.415785        0.564289E-01   -0.836562    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93037549     iterations=    10 aa      1.93169       -0.954147        0.343460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09100912     iterations=    13 aa      2.54970       -0.814703        0.382584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23787235     iterations=    14 aa     -1.47163        0.497306         2.38391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23787235     iterations=     6 aa    -0.128972        -1.99833        0.109293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55530730     iterations=    17 aa      2.38167       -0.388861       -0.890994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37915708     iterations=     9 aa     -2.12884        0.463474         1.54110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67800725     iterations=    13 aa     0.790313        0.880087         3.09466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48340077     iterations=    11 aa    -0.707279        -2.42339        -1.67457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38921677     iterations=    12 aa    -0.767681        -1.61289       -0.812728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14078249     iterations=    10 aa      2.34647       -0.205453        -1.82194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64296326     iterations=    11 aa     -2.12025         1.96385         1.69102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64296326     iterations=    11 aa      1.81468        -1.80554        -1.50790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55530730     iterations=     8 aa    -0.760204       -0.487409       -0.256122    
guidesymopt> BEST orientation guidesym value     -20.93037549     for aa      1.931686512       -0.9541469301        0.3434601169     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7673506     RMS=    0.7244324994E-02
guidesymcheck> mean and sd:         0.4684893714        0.3315587045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4760929794        1.4760929794       -3.6705947723
guidesymcheck> mean and sd:         0.4534368818        0.3393975368 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5507821815        1.9581881462       -3.6573766059
      42        1.8404532372        1.8928886533       -3.5713404096
guidesymcheck> suggest replacing atom       42 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60100 E=     -120.2511106771 steps=   81 RMS= 0.76444E-02                               t=     3625.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60101 E=     -119.8328682792 steps=  135 RMS= 0.63123E-02                               t=     3625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60102 E=    -119.051415572293     steps=   81 RMS= 0.60458E-02 Markov E=    -120.767350639469     t=     3625.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60103 E=    -120.028163310514     steps=  135 RMS= 0.61772E-02 Markov E=    -120.767350639469     t=     3625.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60104 E=    -120.378446743135     steps=  115 RMS= 0.70524E-02 Markov E=    -120.767350639469     t=     3625.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60105 E=    -120.652419676259     steps=   52 RMS= 0.79945E-02 Markov E=    -120.767350639469     t=     3625.4
guidesymopt> initial guidesym value for identity orientation=    -20.51853267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72752595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58802655     iterations=    22 aa     -1.39990       -0.324755E-01     1.75207    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36336002     iterations=    16 aa    -0.184951        0.519357         2.61691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53530305     iterations=    17 aa     -1.01726       -0.957204         1.93282    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08058924     iterations=     7 aa      2.13263       -0.521561        0.580908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66675187     iterations=    14 aa      1.04436       -0.102791         1.29751    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08058924     iterations=     9 aa    -0.894211        0.478246        0.459890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50668231     iterations=     9 aa     0.432338E-01    -1.70399       -0.110266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38474317     iterations=     8 aa     0.316348        0.197446        -2.45869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10140700     iterations=     8 aa      1.50079       -0.346870        -1.04356    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08058924     iterations=    14 aa     -1.13107       -0.616964         2.22118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47412648     iterations=    16 aa     -1.08194         1.51753        0.599099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29247760     iterations=    11 aa     -1.51328       -0.504737        0.798518    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08058924     iterations=    24 aa      1.12214         1.08793        -2.84210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63645160     iterations=    11 aa     -2.65988         1.26810         1.59462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56062574     iterations=    19 aa     -1.27103         2.92421        0.985267E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56062574     iterations=     7 aa    -0.202383E-01    0.949709E-01    -2.21040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04413370     iterations=    11 aa     -2.37284       -0.367924       -0.802614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56062574     iterations=    12 aa     0.308187         3.13639        0.122229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60062603     iterations=     7 aa     -1.39061       -0.781108         1.90166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24510291     iterations=    12 aa      1.13824       -0.855665       -0.564090    
guidesymopt> BEST orientation guidesym value     -21.08058924     for aa      1.122144494         1.087928890        -2.842100801     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6524197     RMS=    0.7994476247E-02
guidesymcheck> mean and sd:         0.4515662148        0.3349125947 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.5214325381        1.5214325381       -3.6530815851
      42        1.6386430723        1.6386430723       -3.7233877052
guidesymcheck> suggest replacing atom       42 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60106 E=     -120.2507699484 steps=   98 RMS= 0.60138E-02                               t=     3625.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60107 E=     -118.6188355445 steps=   62 RMS= 0.77592E-02                               t=     3625.5
guidesymcheck> mean and sd:         0.4777369464        0.3458440041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60108 E=    -119.294601643564     steps=   80 RMS= 0.70328E-02 Markov E=    -120.652419676259     t=     3625.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60109 E=    -119.546094802065     steps=  111 RMS= 0.66143E-02 Markov E=    -120.652419676259     t=     3625.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60110 E=    -121.075641129586     steps=  141 RMS= 0.41997E-02 Markov E=    -120.652419676259     t=     3625.7
guidesymopt> initial guidesym value for identity orientation=    -20.31949247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43300790    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85415725     iterations=    22 aa     -1.07050        -1.99132        0.201088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69164130     iterations=    11 aa     0.663835         1.13669        -2.37264    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12875855     iterations=     5 aa     0.329281        -1.96721        -1.72587    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97894676     iterations=     8 aa     0.200924        0.807047         2.11091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13085398     iterations=    13 aa     -1.42654        -2.38176        0.236095    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85415725     iterations=    15 aa      2.21702        -1.77655         1.35237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42406585     iterations=     8 aa      2.37864       -0.642135       -0.954764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90102809     iterations=     9 aa    -0.150906E-02    -1.58130       -0.937157    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85415725     iterations=    10 aa     0.348810        0.829548        0.528200    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50261026     iterations=    12 aa     0.873118        0.222270         2.10246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12757734     iterations=    13 aa      1.96052       -0.565036         1.70217    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85415725     iterations=    15 aa     -2.05622         2.08048        -1.38402    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85415725     iterations=    16 aa    -0.636016        0.965881         2.31566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08630017     iterations=     7 aa     -1.57001       -0.317927        0.239626E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29173368     iterations=    10 aa      2.21370         1.56124        -1.59161    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85415725     iterations=    15 aa     -1.30850        -1.83514        0.662623E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85415725     iterations=     8 aa     0.856958        -2.34463         1.01974    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85415725     iterations=    14 aa    -0.995702        0.870130         2.77595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12875855     iterations=     7 aa     -1.49045        0.169499        0.154286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02250254     iterations=    12 aa     0.933913        -1.17147        -1.02753    
guidesymopt> BEST orientation guidesym value     -20.85415725     for aa    -0.6360162292        0.9658807177         2.315657119     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0756411     RMS=    0.4199666202E-02
guidesymcheck> mean and sd:         0.4249731769        0.3062793070 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.3761911209        1.3761911209       -3.3562826693
guidesymcheck> mean and sd:         0.4088572787        0.2945966579 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3761911209        2.6219404748       -3.7813033785
      11        1.4410290993        1.7363667958       -3.3715024318
guidesymcheck> suggest replacing atom       11 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60111 E=     -120.4656789966 steps=   64 RMS= 0.71764E-02                               t=     3625.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60112 E=     -119.7523427125 steps=   55 RMS= 0.71114E-02                               t=     3625.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60113 E=    -120.025033301394     steps=   77 RMS= 0.65194E-02 Markov E=    -121.075641129586     t=     3625.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60114 E=    -119.300939382785     steps=  172 RMS= 0.79764E-02 Markov E=    -121.075641129586     t=     3626.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60115 E=    -120.107353476601     steps=   62 RMS= 0.66809E-02 Markov E=    -121.075641129586     t=     3626.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60116 E=    -121.075282569041     steps=   66 RMS= 0.62238E-02 Markov E=    -121.075641129586     t=     3626.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60117 E=    -120.835979409985     steps=   71 RMS= 0.71887E-02 Markov E=    -121.075282569041     t=     3626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60118 E=    -120.753023341581     steps=   64 RMS= 0.56895E-02 Markov E=    -121.075282569041     t=     3626.1
guidesymopt> initial guidesym value for identity orientation=    -20.50851104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54923633    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54923633     iterations=    10 aa      2.69790         1.55009        0.333726E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19611543     iterations=     6 aa    -0.199912        0.265864         2.59782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49023303     iterations=    11 aa    -0.113440        -1.20092         1.39925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49023303     iterations=    10 aa      1.94817        0.707372       -0.423911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18991151     iterations=    10 aa     -1.57651        -1.70058        -1.70365    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54923633     iterations=    11 aa    -0.285985E-01   -0.319204E-01     1.88127    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85475825     iterations=    12 aa      2.29298        0.705307         1.13892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32057088     iterations=    14 aa     0.632495         2.51999       -0.855405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04317720     iterations=    16 aa    -0.897496        -1.76408        -1.01665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54923633     iterations=    12 aa    -0.365423E-01   -0.820284E-02    0.642601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81292200     iterations=    13 aa    -0.412947        0.928964         1.85624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10710522     iterations=    11 aa     0.619071E-01     1.53930       -0.261596    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85475825     iterations=    14 aa    -0.986656        0.310480        0.809340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81291564     iterations=    15 aa     0.935013        0.341112       -0.985310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22380270     iterations=    11 aa     0.254581         1.40035         1.42671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88528845     iterations=     8 aa      1.05927         1.65373         1.25698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04317720     iterations=    13 aa      1.35510        0.923525        -2.05821    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81292200     iterations=    19 aa     0.492187        0.709999       -0.452363E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32057088     iterations=     8 aa     -1.37602         1.95914       -0.122511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81292200     iterations=    14 aa     0.963613E-01    0.890104        0.886897    
guidesymopt> BEST orientation guidesym value     -20.85475825     for aa      2.292983786        0.7053071131         1.138915162     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7530233     RMS=    0.5689503886E-02
guidesymcheck> mean and sd:         0.4222274451        0.2866874068 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.2995445083        1.2995445083       -3.6043241651
guidesymcheck> mean and sd:         0.4349156276        0.3035687628 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4598107675        1.7804791831       -3.7100117622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60119 E=    -119.103021389553     steps=  143 RMS= 0.62189E-02 Markov E=    -120.753023341581     t=     3626.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60120 E=    -119.395613112376     steps=   83 RMS= 0.62453E-02 Markov E=    -120.753023341581     t=     3626.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60121 E=    -120.519745972099     steps=   63 RMS= 0.70184E-02 Markov E=    -120.753023341581     t=     3626.3
guidesymopt> initial guidesym value for identity orientation=    -20.43619234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18558665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79580796     iterations=    15 aa     -2.03924        -1.17921       -0.252587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47985609     iterations=     7 aa     0.625569       -0.667073       -0.589220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63393596     iterations=     8 aa     0.799090       -0.804052        0.122282E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41229039     iterations=     6 aa     -1.42727         1.89286       -0.357949E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21004178     iterations=     8 aa    -0.833543         1.30284        0.278810E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18558665     iterations=    14 aa      2.17892         1.42398         1.35851    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56663582     iterations=    12 aa      2.18200        0.442661       -0.759104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17172204     iterations=    13 aa     -1.15348        -1.24921         1.00102    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18558665     iterations=    17 aa    -0.596615        0.784250       -0.271257    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18558665     iterations=    20 aa    -0.288152E-01     1.07849        -1.40656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41229039     iterations=    16 aa      2.02083         2.00244        -1.14936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63393596     iterations=    18 aa     0.725539E-01     2.16261       -0.996499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35629180     iterations=    10 aa      1.48297        0.951663        -1.61577    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40361678     iterations=     8 aa      1.13787       -0.963858         1.07955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72956913     iterations=    18 aa      1.15734       -0.949459        -2.59856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82544435     iterations=    11 aa     0.781651E-01     2.19588         1.06548    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18558665     iterations=    11 aa    -0.247669         1.00053        -1.01645    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18558665     iterations=    15 aa    -0.474106        0.876058       -0.554138    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18558665     iterations=    12 aa      1.21956         2.87109         1.55444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79580796     iterations=    18 aa     0.174903        0.826466         1.09757    
guidesymopt> BEST orientation guidesym value     -21.18558665     for aa    -0.2476685918         1.000533002        -1.016445418     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5197460     RMS=    0.7018394112E-02
guidesymcheck> mean and sd:         0.4220168299        0.3223756709 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8390573711        1.8390573711       -3.6468327419
guidesymcheck> mean and sd:         0.3844690218        0.2554632213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3760820071        1.7682662172       -3.6867408976
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60122 E=    -120.486672989028     steps=  138 RMS= 0.50819E-02 Markov E=    -120.519745972099     t=     3626.4
guidesymopt> initial guidesym value for identity orientation=    -20.42493447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44562737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58568633     iterations=     6 aa     0.252867        -1.02436        -1.55641    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58568633     iterations=    20 aa     0.377525         1.62620         3.17940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17555495     iterations=    20 aa    -0.649446E-01     2.22051         2.18594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44553454     iterations=    13 aa    -0.677990         1.92178       -0.327305    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88776113     iterations=    11 aa      2.46270        -1.74216         1.30405    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08561090     iterations=    11 aa     0.207252        -2.26443       -0.793338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09881465     iterations=    17 aa      1.00173       -0.857124        -1.25767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44562737     iterations=    11 aa      1.34193         2.87537       -0.247908E-03
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28359797     iterations=    10 aa     0.454791        -2.27896         1.35088    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08561090     iterations=     9 aa      2.23543       -0.283465        0.725283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26960580     iterations=     6 aa     0.490783       -0.364777        -2.08592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50110028     iterations=    17 aa     0.652430       -0.671924       -0.164880E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08561090     iterations=     7 aa     0.305687         1.13870        -1.92221    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08561090     iterations=    10 aa      1.69460        -1.33956        0.117370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56441296     iterations=     9 aa     -1.71807         2.00184         1.27492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33700521     iterations=     9 aa     0.676848        -1.93205        -1.26007    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17555495     iterations=     8 aa    -0.780960        -1.65620         1.64366    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08561090     iterations=    14 aa      2.33183        0.457764         1.04627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22202074     iterations=    16 aa     -1.70395        0.209575        0.327376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10024880     iterations=    12 aa     0.410310E-01    -2.05076         1.94431    
guidesymopt> BEST orientation guidesym value     -21.08561090     for aa     0.3056871880         1.138698152        -1.922210730     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4866730     RMS=    0.5081878628E-02
guidesymcheck> mean and sd:         0.4103754180        0.3281276481 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4525978783        1.4525978783       -3.3770304117
      45        1.6352235063        1.6352235063       -3.8051604284
guidesymcheck> suggest replacing atom       45 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60123 E=     -119.0171142576 steps=   84 RMS= 0.70643E-02                               t=     3626.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60124 E=     -120.0165498989 steps=   68 RMS= 0.59087E-02                               t=     3626.5
guidesymcheck> mean and sd:         0.4111049205        0.3098717553 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60125 E=    -119.826172875318     steps=  150 RMS= 0.76686E-02 Markov E=    -120.486672989028     t=     3626.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60126 E=    -120.246687356220     steps=   82 RMS= 0.68568E-02 Markov E=    -120.486672989028     t=     3626.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60127 E=    -120.483334176705     steps=   66 RMS= 0.58186E-02 Markov E=    -120.486672989028     t=     3626.7
guidesymopt> initial guidesym value for identity orientation=    -20.40700995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43525008    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12964579     iterations=     7 aa      2.30402        0.116923        0.912336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55796697     iterations=     8 aa     -1.14005        0.275672        -2.13916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12964579     iterations=     9 aa      2.32440        0.457768         1.05237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53625861     iterations=    17 aa      1.65582        -1.96645        -1.69670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28438566     iterations=     7 aa    -0.882174        -1.86482        0.644238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62659300     iterations=    14 aa     0.265588         2.52472        -1.19958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52265810     iterations=    11 aa      1.09339        0.383426         2.06038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52265810     iterations=     9 aa     -2.06094        0.865938        0.439169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09699157     iterations=    14 aa     0.833338        -1.11158        -1.63492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25908263     iterations=     7 aa     -1.60847        -2.65027       -0.659348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16532863     iterations=    13 aa     -2.05527       -0.800701        -1.71002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85297877     iterations=    12 aa     -2.17215       -0.888993       -0.391508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25908263     iterations=     8 aa      1.40471        -2.38603       -0.313634    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12964579     iterations=    11 aa    -0.942215        0.377506        0.711071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40302589     iterations=     7 aa     0.859831         2.82020        0.386392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47943846     iterations=     9 aa     0.954523        0.504388        -1.17004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52265810     iterations=    16 aa     -2.05188        0.883272        0.429698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48103161     iterations=     6 aa     -2.31323        -1.71008       -0.852873E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12964579     iterations=     7 aa      1.80032        -1.18986        0.215310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55796697     iterations=    16 aa      2.45016       -0.790861        -1.23630    
guidesymopt> BEST orientation guidesym value     -21.12964579     for aa      1.800321980        -1.189856052        0.2153103084     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4833342     RMS=    0.5818556584E-02
guidesymcheck> mean and sd:         0.4080259697        0.3119987318 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4082694463        0.3338198914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7756392731        2.3632306287       -3.7998225174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60128 E=    -120.504919355555     steps=   61 RMS= 0.78860E-02 Markov E=    -120.483334176705     t=     3626.8
guidesymopt> initial guidesym value for identity orientation=    -20.31827068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36575078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48737895     iterations=     8 aa     -1.75735         1.08435        0.502111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30976568     iterations=     9 aa     -1.32447        0.402504E-01    0.418381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48162018     iterations=     9 aa    -0.425483       -0.870261        0.302714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48162018     iterations=    16 aa     -1.19025        0.376750        -2.26905    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72489825     iterations=    24 aa     -2.23393         1.65677        -1.25675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24687642     iterations=     8 aa      1.12139       -0.900502       -0.534787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30976568     iterations=    13 aa     -1.10252        -1.09272         1.75392    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02651059     iterations=    28 aa      1.71536        0.841404        -3.26809    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02651059     iterations=    10 aa      1.99799       -0.847276        0.400154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50707626     iterations=    20 aa     -1.28460        0.483667        -1.71113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24488805     iterations=    13 aa     0.684469        -2.30252         1.44291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48737895     iterations=     8 aa     -2.26780        -1.14877         1.56572    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02651059     iterations=    10 aa      2.04637         1.68234         1.43115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09365560     iterations=    12 aa      1.20943       -0.392333E-01   -0.888404E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48737895     iterations=    21 aa    -0.515107         1.99282       -0.456115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35739202     iterations=     8 aa     -1.16234        0.941492        0.611505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97981771     iterations=    11 aa      1.55218         1.04771        -1.15379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24559325     iterations=     7 aa     -1.06145        -1.25956        -1.53803    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02651059     iterations=     7 aa     0.131362         1.14119        -1.70039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50345025     iterations=    21 aa      1.09043        0.378052         2.02430    
guidesymopt> BEST orientation guidesym value     -21.02651059     for aa      1.715363340        0.8414037295        -3.268090310     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5049194     RMS=    0.7885978457E-02
guidesymcheck> mean and sd:         0.4286510386        0.3484987081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9923211682        1.9923211682       -3.8127614103
guidesymcheck> mean and sd:         0.4051248300        0.2840311153 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60129 E=    -119.969029465734     steps=   90 RMS= 0.71272E-02 Markov E=    -120.504919355555     t=     3626.9
guidesymopt> initial guidesym value for identity orientation=    -20.41237723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72059647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62966623     iterations=    14 aa    -0.304935        -1.10671        0.933892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16755707     iterations=    12 aa    -0.525557        -1.89731         1.81917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78013180     iterations=    17 aa    -0.911543E-01    -1.12546        -2.11071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53707908     iterations=    10 aa     -1.22115        0.366592        -2.26611    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72059647     iterations=    12 aa      2.85805        0.323314       -0.447963E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73972455     iterations=     8 aa     0.601057       -0.879535       -0.257566    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.27565434     iterations=    14 aa     -2.44550        -1.71510        -1.57879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72059647     iterations=     9 aa      1.47600         2.54867        0.288115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19124408     iterations=    12 aa    -0.109594        -1.00382         2.82315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73972455     iterations=    11 aa     0.432285       -0.989662       -0.596140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62966623     iterations=    10 aa     0.275551        -1.26016         1.77658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73972455     iterations=    11 aa      1.24132        0.625750         2.27822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62966623     iterations=    10 aa     -1.26284        0.535470        -2.06703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29402342     iterations=    13 aa     0.294447        -1.37048        -1.33923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53707908     iterations=    12 aa     0.695476        -1.02654         2.15181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73972455     iterations=    14 aa      2.28178         1.64886        -1.64206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62966623     iterations=    12 aa     0.696116         1.96867        0.559277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07355262     iterations=    10 aa     0.526910        0.535064       -0.676587E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60559735     iterations=    15 aa      2.11723        0.867927       -0.380662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72059647     iterations=    17 aa     -1.83566         2.63952        0.400851    
guidesymopt> BEST orientation guidesym value     -21.27565434     for aa     -2.445503868        -1.715101294        -1.578794185     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9690295     RMS=    0.7127172245E-02
guidesymcheck> mean and sd:         0.3910423485        0.2946108243 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4273990756        0.3800312957 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.6631312531        1.8005147394       -3.5284735982
      45        2.1056981437        3.0118869954       -3.7530878103
guidesymcheck> suggest replacing atom       45 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60130 E=     -119.3750951813 steps=  138 RMS= 0.65846E-02                               t=     3627.0
guidesymcheck> suggest replacing atom       14 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60131 E=     -119.3682482598 steps=  118 RMS= 0.77173E-02                               t=     3627.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60132 E=    -120.088307518711     steps=  179 RMS= 0.76171E-02 Markov E=    -119.969029465734     t=     3627.1
guidesymopt> initial guidesym value for identity orientation=    -20.50134752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56457727    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04214300     iterations=    13 aa     0.711937        0.612509       -0.370628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04214300     iterations=     6 aa     -2.32368         1.40729        -1.35934    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07597634     iterations=    23 aa     -1.14065       -0.307048         1.75043    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55641898     iterations=     9 aa     0.563928         1.39269         1.17744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97657880     iterations=     7 aa     -2.29855        -1.14479         1.21604    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11937546     iterations=    10 aa     0.908536        0.175413         1.26430    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11937546     iterations=     9 aa     -2.32640       -0.605899        0.744054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07597634     iterations=    12 aa      1.73632        -1.22791        0.110443    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11937546     iterations=    21 aa     0.690879         2.60674        -1.20465    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96963752     iterations=    11 aa     0.617786         2.05868        0.446666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07597634     iterations=    12 aa     -1.72152        -2.11034        -1.51746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55641898     iterations=     7 aa      1.39753        0.220204       -0.520455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64348005     iterations=    13 aa     -1.73530       -0.139696        -2.59944    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11937546     iterations=    14 aa     0.571394       -0.668526       -0.706687    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11937546     iterations=    13 aa     -1.72365         1.51352       -0.244177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07597634     iterations=     9 aa     -1.04780        0.182552        0.975150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43688400     iterations=     8 aa      1.52111        -1.91254        0.785163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07597634     iterations=     9 aa     -1.14236       -0.379849         1.85158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97657880     iterations=    10 aa    -0.349986         2.27975       -0.700731    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46818344     iterations=    10 aa     0.564666        -2.94332        -1.28675    
guidesymopt> BEST orientation guidesym value     -21.11937546     for aa     0.9085361222        0.1754134000         1.264301092     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.0883075     RMS=    0.7617123037E-02
guidesymcheck> mean and sd:         0.4937339974        0.4330016724 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        2.0285455024        2.0285455024       -3.3795293752
      48        2.0566330545        2.0566330545       -3.3347870140
guidesymcheck> suggest replacing atom       48 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60133 E=     -119.7263809110 steps=   97 RMS= 0.73746E-02                               t=     3627.2
guidesymcheck> suggest replacing atom       38 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60134 E=     -119.6680855708 steps=   68 RMS= 0.78515E-02                               t=     3627.3
guidesymcheck> mean and sd:         0.4580036056        0.3498957798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.6760674465        3.7046129489       -3.4003890085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60135 E=    -119.764315663455     steps=   99 RMS= 0.67348E-02 Markov E=    -120.088307518711     t=     3627.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60136 E=    -120.039074420530     steps=   74 RMS= 0.77933E-02 Markov E=    -120.088307518711     t=     3627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60137 E=    -119.170183209407     steps=   75 RMS= 0.75827E-02 Markov E=    -120.088307518711     t=     3627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60138 E=    -120.132488133441     steps=   89 RMS= 0.75595E-02 Markov E=    -120.088307518711     t=     3627.5
guidesymopt> initial guidesym value for identity orientation=    -20.60562843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88891087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46370055     iterations=    20 aa      1.48280       -0.552319         1.47820    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93296499     iterations=    17 aa      1.98723        0.477147        0.758180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88891087     iterations=     9 aa     0.578391        -2.11327         1.21977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88891087     iterations=    17 aa    -0.306806E-01     1.28340         1.28094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89532568     iterations=    12 aa     0.808589       -0.556412        0.254848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88161371     iterations=     7 aa      2.18133        0.833654       -0.728230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59118387     iterations=     7 aa     0.180636        -1.96721         2.01581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92168387     iterations=     9 aa     0.940310        0.399347         1.60550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48646726     iterations=    12 aa      1.30183       -0.958325        0.575043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89532568     iterations=     9 aa     -1.97734        0.926929        0.347041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64113922     iterations=    11 aa     0.825472E-01     2.19980        -1.50474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89532568     iterations=     8 aa     -2.07117        -1.65601         1.39515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86383708     iterations=    12 aa     0.733074        0.699939       -0.260539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69338478     iterations=     9 aa    -0.815288         1.79372         2.33713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89532568     iterations=    19 aa     -2.08792        -1.61612         1.38551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88161371     iterations=    13 aa     -1.17786        0.342188        -2.42755    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23822374     iterations=    10 aa      1.25144         2.43853        0.283752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44183489     iterations=     6 aa      2.74824       -0.739244       -0.115237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88891087     iterations=    14 aa     0.164472E-01     1.27329         1.21791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81329689     iterations=    13 aa     0.213370       -0.941420         1.77008    
guidesymopt> BEST orientation guidesym value     -20.93296499     for aa      1.987231881        0.4771473025        0.7581800151     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1324881     RMS=    0.7559536608E-02
guidesymcheck> mean and sd:         0.5236861881        0.4800164526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.9217126111        2.9217126111       -3.6536638012
guidesymcheck> mean and sd:         0.5147315631        0.4286512841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8970255027        3.2138855273       -3.4565665984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60139 E=    -119.851030628033     steps=   66 RMS= 0.75913E-02 Markov E=    -120.132488133441     t=     3627.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60140 E=    -119.577956958271     steps=   79 RMS= 0.78409E-02 Markov E=    -120.132488133441     t=     3627.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60141 E=    -120.450818899288     steps=  131 RMS= 0.75686E-02 Markov E=    -120.132488133441     t=     3627.7
guidesymopt> initial guidesym value for identity orientation=    -20.51632672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59497442    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81810492     iterations=    19 aa     0.955482       -0.281168        0.545932    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90017346     iterations=    12 aa      2.48572       -0.104287        -1.02764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28036318     iterations=     9 aa    -0.475427         1.86495       -0.190103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81810492     iterations=    16 aa     0.969897        0.868077         2.35355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33780140     iterations=    10 aa     -1.54946       -0.146262       -0.361052    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85676437     iterations=    10 aa     -1.07548       -0.319706         1.63118    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90017346     iterations=    14 aa      2.00613         1.11621       -0.511733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67714741     iterations=     9 aa     0.891976        0.359284         2.10700    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90017346     iterations=    11 aa    -0.455059       -0.774040        0.937772E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90017346     iterations=     7 aa     0.256259E-01     2.31686        0.602765    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90017346     iterations=    14 aa    -0.176768       -0.902030        0.722678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41252843     iterations=     8 aa      2.01533        0.308435         1.77128    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59497442     iterations=    10 aa    -0.744195E-02    0.662353E-01    0.231641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23687640     iterations=    12 aa     -2.15651        0.350632         2.00219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33780140     iterations=    10 aa     -1.43480       -0.575680        0.940630E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64638356     iterations=     7 aa     -1.81437         1.35584        -1.51688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85676437     iterations=    12 aa    -0.475611        0.905779       -0.875107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33780140     iterations=    10 aa      1.46443        -1.05483        -1.42733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41252843     iterations=     8 aa     -1.23516        0.902889        0.737600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41252843     iterations=    12 aa      2.00345        0.245268         1.73477    
guidesymopt> BEST orientation guidesym value     -20.90017346     for aa     0.2562587314E-01     2.316863524        0.6027653889     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4508189     RMS=    0.7568633354E-02
guidesymcheck> mean and sd:         0.4785662224        0.3772901512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.7862568878        1.7862568878       -2.8126322091
guidesymcheck> mean and sd:         0.4653754631        0.3201757424 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60142 E=    -120.480810014526     steps=   76 RMS= 0.77430E-02 Markov E=    -120.450818899288     t=     3627.7
guidesymopt> initial guidesym value for identity orientation=    -20.57151496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99509851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79331493     iterations=    22 aa    -0.658371         1.10359        -1.02128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44006270     iterations=    10 aa      1.07279        -1.27436        0.462838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94749581     iterations=    10 aa    -0.226750        -1.19224        -2.11143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61344032     iterations=     9 aa    -0.647827       -0.479692         2.91034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94749581     iterations=    18 aa      1.09971         2.41213        -1.38390    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89068983     iterations=    10 aa      1.39736        -1.98369         1.36593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73998856     iterations=    10 aa     0.875418        0.450163E-01     1.51165    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61344032     iterations=     7 aa      2.08198         2.29456        0.848836    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99509851     iterations=    10 aa    -0.945449        0.354424        0.433448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89068983     iterations=    16 aa    -0.741071         1.12893         2.08630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39767542     iterations=     9 aa     0.216791       -0.140866       -0.788715    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99509851     iterations=    11 aa     0.333318         1.23824        -2.21611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92901876     iterations=     9 aa     0.619045       -0.643453       -0.585404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46635898     iterations=    10 aa     0.573723        -1.05564        0.763518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58689835     iterations=    11 aa     -1.47798       -0.576101        0.277274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67459127     iterations=     9 aa     -1.60613         2.76662       -0.532257E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43644898     iterations=    11 aa     -1.61256       -0.868670        -2.03232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79331493     iterations=     6 aa      1.83188       -0.593800        0.175341    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99509851     iterations=     9 aa     -1.07426       -0.509381         1.87303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79331493     iterations=     9 aa     -1.27244       -0.220983         1.06800    
guidesymopt> BEST orientation guidesym value     -20.99509851     for aa    -0.1110820817         1.124948465        -1.588746142     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4808100     RMS=    0.7743038259E-02
guidesymcheck> mean and sd:         0.4723748879        0.3620330846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9370615646        1.9370615646       -3.3660993901
guidesymcheck> mean and sd:         0.4368181958        0.2766125533 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60143 E=    -120.481183073782     steps=   89 RMS= 0.73341E-02 Markov E=    -120.480810014526     t=     3627.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60144 E=    -119.853408767046     steps=  114 RMS= 0.67839E-02 Markov E=    -120.481183073782     t=     3627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60145 E=    -118.813255138526     steps=  118 RMS= 0.75213E-02 Markov E=    -120.481183073782     t=     3627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60146 E=    -119.498411930602     steps=  114 RMS= 0.56794E-02 Markov E=    -120.481183073782     t=     3628.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60147 E=    -120.139758268157     steps=   80 RMS= 0.75683E-02 Markov E=    -120.481183073782     t=     3628.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60148 E=    -120.145054088659     steps=   72 RMS= 0.66265E-02 Markov E=    -120.481183073782     t=     3628.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60149 E=    -121.059999491285     steps=   73 RMS= 0.53238E-02 Markov E=    -120.481183073782     t=     3628.1
guidesymopt> initial guidesym value for identity orientation=    -20.56050352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87731781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48999735     iterations=    10 aa     -1.24314        0.664063        0.928213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42481256     iterations=    15 aa      1.31376        0.937596        0.704908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65998757     iterations=    15 aa    -0.792289E-01    0.579059E-01     2.46116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87731781     iterations=    15 aa     0.660089         2.46225        -1.25837    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87532296     iterations=    21 aa     -1.41404        -1.44764       -0.226490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69432071     iterations=    10 aa     -3.08004         1.08056         1.16445    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87731781     iterations=    11 aa      1.02760        0.761318E-01     1.21731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27715735     iterations=    10 aa     0.324064         1.44589       -0.534612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74469297     iterations=    16 aa      1.36464       -0.465269E-01    -1.10509    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87731781     iterations=     8 aa     -2.18847        0.374953        0.471990    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95167471     iterations=    10 aa    -0.427105        -2.42247        -1.13567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87731781     iterations=    12 aa     -1.82203        -1.93545         1.36695    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00753403     iterations=    14 aa    -0.906024       -0.377921        -1.09124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52354013     iterations=     8 aa    -0.541295         1.02445        0.136379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65998757     iterations=     9 aa     0.681792        -2.99915        0.569741E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87731781     iterations=    13 aa     -2.27359       -0.541929        0.893990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85822260     iterations=    13 aa     -2.41579       -0.794243E-01   -0.940543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87731781     iterations=    16 aa     0.667020       -0.702345       -0.408244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87731781     iterations=    28 aa     0.415396       -0.919846        -1.02333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89174458     iterations=    15 aa     -1.38350         1.70730       -0.138082    
guidesymopt> BEST orientation guidesym value     -21.00753403     for aa    -0.9060240705       -0.3779206196        -1.091241808     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0599995     RMS=    0.5323827397E-02
guidesymcheck> mean and sd:         0.4962143068        0.4179755405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0283202630        2.0283202630       -3.7215155600
guidesymcheck> mean and sd:         0.4730750234        0.3715735021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.0685509888        2.6836340238       -3.1374370728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60150 E=    -120.882148984735     steps=   74 RMS= 0.71966E-02 Markov E=    -121.059999491285     t=     3628.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60151 E=    -119.658286009063     steps=   97 RMS= 0.76773E-02 Markov E=    -121.059999491285     t=     3628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60152 E=    -120.105462421921     steps=   99 RMS= 0.79391E-02 Markov E=    -121.059999491285     t=     3628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60153 E=    -121.060021372614     steps=   61 RMS= 0.61143E-02 Markov E=    -121.059999491285     t=     3628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60154 E=    -119.649429471613     steps=   98 RMS= 0.66705E-02 Markov E=    -121.060021372614     t=     3628.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60155 E=    -121.058468438027     steps=  108 RMS= 0.74648E-02 Markov E=    -121.060021372614     t=     3628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60156 E=    -121.045261886863     steps=   69 RMS= 0.70602E-02 Markov E=    -121.058468438027     t=     3628.5
guidesymopt> initial guidesym value for identity orientation=    -20.59386225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70004011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93777995     iterations=    28 aa     0.954340        0.743878         2.22697    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93777995     iterations=    19 aa     0.698906       -0.644664       -0.330409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67581593     iterations=     8 aa     -1.36155        -2.55064       -0.675390    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93777995     iterations=    20 aa    -0.459063        -1.20386        -2.46630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44315537     iterations=    10 aa     0.390992        -2.03398         2.12621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67723818     iterations=    14 aa     0.261615         2.88979         1.97581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45500530     iterations=    21 aa     -1.14454        -1.24494        -1.63296    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99316160     iterations=    11 aa    -0.811535        0.519869        0.180169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73638963     iterations=     8 aa     -1.17384        -1.46474        0.389107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41257728     iterations=     9 aa    -0.859528         1.79718        -1.90269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88390483     iterations=    13 aa     -2.47950        0.694175        -1.18353    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99316160     iterations=    11 aa    -0.128171         1.05261        -1.43144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85826361     iterations=     9 aa     0.149918         1.15038        0.834388    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04387018     iterations=    13 aa      2.44296        -1.22213        -1.33699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85826361     iterations=    23 aa     -1.86704       -0.920159       -0.643452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85826361     iterations=    16 aa      1.00975        0.568183       -0.818576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35487915     iterations=     9 aa      2.30572        0.651818        -1.46028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34795084     iterations=     9 aa    -0.887993        -1.68951        -1.93614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94609002     iterations=    10 aa     -1.31566         1.75324       -0.168101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85826361     iterations=    14 aa     -2.01239       -0.666469       -0.808669    
guidesymopt> BEST orientation guidesym value     -21.04387018     for aa      2.442957957        -1.222128728        -1.336987252     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0452619     RMS=    0.7060186193E-02
guidesymcheck> mean and sd:         0.4837624273        0.3788847928 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.1164059336        2.1164059336       -3.1304658137
guidesymcheck> mean and sd:         0.4873951671        0.3934051011 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.6976951403        2.7469959545       -2.8996748382
      49        1.7325296325        2.4710182659       -3.7205038289
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60157 E=     -121.0598653716 steps=   45 RMS= 0.58840E-02                               t=     3628.6
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60158 E=     -119.9447651952 steps=  108 RMS= 0.57087E-02                               t=     3628.7
guidesymcheck> new minimum improves the energy from     -121.0452619     to     -121.0598654    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60159 E=    -121.059785295023     steps=   69 RMS= 0.61876E-02 Markov E=    -121.059865371642     t=     3628.7
guidesymopt> initial guidesym value for identity orientation=    -20.56869563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67289756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51566781     iterations=    12 aa      2.33043       -0.972409E-01    -2.08409    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44004079     iterations=    10 aa      1.45902        -1.06874        -1.42238    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00738013     iterations=     7 aa      2.45381       -0.246509E-01    -1.02287    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97078033     iterations=    13 aa    -0.416817        0.913665       -0.875668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63412125     iterations=     7 aa      1.80085       -0.598252        0.113036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97078033     iterations=    12 aa      1.89670        -1.07011        0.173869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73802362     iterations=    12 aa     -1.98375        0.318684        -1.04211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97078033     iterations=    13 aa    -0.723533        -2.40762        -1.23186    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93197301     iterations=     9 aa     -2.07550        -1.76212         1.39636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63412125     iterations=     9 aa    -0.254888         1.42223        -1.68180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65858232     iterations=    10 aa     -2.79004        -1.48646       -0.767070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97078033     iterations=    19 aa    -0.128364E-01     1.10027        -1.62856    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00738013     iterations=     8 aa      2.37450        -1.48060        -1.38463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59911516     iterations=    14 aa    -0.189680        -2.03285       -0.652581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52764417     iterations=     8 aa     -1.63536       -0.207318         1.88927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97078033     iterations=     9 aa    -0.540683        0.823446       -0.595522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51566781     iterations=    12 aa      1.51716       -0.854571         1.74526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63412125     iterations=    15 aa    -0.218283         1.44060        -1.72536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90797346     iterations=    28 aa      3.09575         1.31710        -1.44337    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00738013     iterations=    13 aa     -1.44172         2.10137         1.16658    
guidesymopt> BEST orientation guidesym value     -21.00738013     for aa     -1.441718704         2.101368446         1.166581196     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0597853     RMS=    0.6187574056E-02
guidesymcheck> mean and sd:         0.4827649881        0.3770588787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0841527725        2.0841527725       -3.1327961434
guidesymcheck> mean and sd:         0.4906364113        0.4031335451 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.7776102441        2.7965115362       -2.9211746744
      49        1.8331481024        2.6275724017       -3.7281380309
guidesymcheck> suggest replacing atom       49 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60160 E=     -121.0590180986 steps=   47 RMS= 0.78777E-02                               t=     3628.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60161 E=     -119.8696783973 steps=   46 RMS= 0.79410E-02                               t=     3628.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60162 E=    -119.970160152142     steps=   94 RMS= 0.65514E-02 Markov E=    -121.059785295023     t=     3628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60163 E=    -120.304704150319     steps=   80 RMS= 0.65662E-02 Markov E=    -121.059785295023     t=     3628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60164 E=    -120.614450090816     steps=   90 RMS= 0.79337E-02 Markov E=    -121.059785295023     t=     3629.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60165 E=    -119.580862830938     steps=   81 RMS= 0.68966E-02 Markov E=    -121.059785295023     t=     3629.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60166 E=    -120.166880210658     steps=   86 RMS= 0.67781E-02 Markov E=    -121.059785295023     t=     3629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60167 E=    -120.619419545382     steps=   81 RMS= 0.53617E-02 Markov E=    -121.059785295023     t=     3629.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60168 E=    -120.815788592913     steps=   76 RMS= 0.56671E-02 Markov E=    -121.059785295023     t=     3629.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.40267372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44783985    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91886618     iterations=     9 aa      1.86455         1.90180         1.41748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60473501     iterations=    11 aa    -0.477450         1.51755         2.10792    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60473501     iterations=     8 aa     -1.51780         2.01439        -1.81193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36393061     iterations=    10 aa     -1.20082        -2.10849         1.76847    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94166112     iterations=    10 aa    -0.748652         2.16684       -0.672578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86028108     iterations=    10 aa     0.983960         2.00146        0.153516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91886618     iterations=     8 aa     0.612026        -2.16947       -0.734589    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94166112     iterations=    19 aa     -2.03562        0.874839        0.236869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60473501     iterations=    17 aa     -1.06418        -1.60653        0.501984    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94166112     iterations=    10 aa    -0.648883         2.21348       -0.721045    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94166112     iterations=    14 aa     -1.44203         1.68638       -0.271381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63227562     iterations=    19 aa    -0.903394E-01     1.13184        0.829641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30961159     iterations=     8 aa    -0.800617        0.829408E-01   -0.609617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31795330     iterations=    15 aa     0.242591       -0.815141E-01   -0.281130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46297324     iterations=     9 aa    -0.574581       -0.330302         2.58283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49679971     iterations=    22 aa     0.446988       -0.393286       -0.309141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91886618     iterations=    16 aa      1.29160        -1.75053       -0.335731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86028108     iterations=     9 aa     -1.12976        0.262247        -2.19516    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31795330     iterations=    13 aa      2.28517         2.33243       -0.347385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57928490     iterations=    13 aa     0.129057         1.51725        -2.14178    
guidesymopt> BEST orientation guidesym value     -20.94166112     for aa    -0.7486517415         2.166835394       -0.6725780953     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8157886     RMS=    0.5667086652E-02
guidesymcheck> mean and sd:         0.4718915924        0.3910527316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.2442420554        2.2442420554       -3.4289196672
guidesymcheck> mean and sd:         0.4582297883        0.3412526989 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60169 E=    -118.561088536952     steps=   92 RMS= 0.78542E-02 Markov E=    -120.815788592913     t=     3629.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60170 E=    -120.815605578491     steps=   50 RMS= 0.64853E-02 Markov E=    -120.815788592913     t=     3629.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60171 E=    -118.511462941243     steps=  115 RMS= 0.67407E-02 Markov E=    -120.815605578491     t=     3629.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60172 E=    -119.718876756442     steps=   77 RMS= 0.69732E-02 Markov E=    -120.815605578491     t=     3629.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60173 E=    -119.435966965321     steps=   77 RMS= 0.75372E-02 Markov E=    -120.815605578491     t=     3629.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60174 E=    -120.776915324570     steps=   81 RMS= 0.57474E-02 Markov E=    -120.815605578491     t=     3629.5
guidesymopt> initial guidesym value for identity orientation=    -20.16154092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74648101    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60434297     iterations=    13 aa    -0.734644       -0.634968       -0.407708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12650848     iterations=     9 aa     -1.26410       -0.650310        -1.94113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60434297     iterations=    10 aa      2.41967       -0.857683        -1.28402    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85751451     iterations=     9 aa     0.957924       -0.239520        0.594450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20733416     iterations=    12 aa    -0.910030         1.81846        -1.46156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19033447     iterations=    16 aa    -0.285477E-01    0.992482E-01    0.865631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44732374     iterations=    13 aa     -1.43984        -1.66963       -0.601953E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20152509     iterations=    19 aa     0.140907E-01   -0.108616        -2.53244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20152509     iterations=    13 aa     0.748171E-01   -0.374225E-01   -0.577966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60434297     iterations=     9 aa      2.09927        0.811935       -0.630237    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13474927     iterations=     8 aa      1.77631        -1.97448        -1.17482    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24342913     iterations=    13 aa     0.393526        -1.46164        0.429521    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47119762     iterations=    10 aa    -0.586115        -2.08173        -1.11406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97714165     iterations=     6 aa      1.12117         2.55145       -0.291463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12650848     iterations=    14 aa     0.350245         1.95240       -0.269488    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87355120     iterations=    12 aa      1.08243        0.667204E-01     1.50046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44732374     iterations=    15 aa     0.363758        -2.32744        0.866274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47119762     iterations=    16 aa      2.09625         1.64603         1.76309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44732374     iterations=    18 aa      1.82374        -1.96136         1.33807    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87355120     iterations=    22 aa     -1.12557        -2.93993         1.53882    
guidesymopt> BEST orientation guidesym value     -20.87355120     for aa      1.082429285        0.6672038947E-01     1.500456067     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7769153     RMS=    0.5747396644E-02
guidesymcheck> mean and sd:         0.4272976709        0.2947348112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6438964022        1.6438964022       -2.6008087595
guidesymcheck> mean and sd:         0.4544466866        0.3475170331 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.5119608599        2.2777261450       -3.4564428557
       9        1.8432533481        1.9463463447       -3.2944580228
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60175 E=     -119.4920318306 steps=   57 RMS= 0.75693E-02                               t=     3629.5
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60176 E=     -120.7755026944 steps=   59 RMS= 0.72275E-02                               t=     3629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60177 E=    -120.595892844475     steps=   99 RMS= 0.77918E-02 Markov E=    -120.776915324570     t=     3629.6
guidesymopt> initial guidesym value for identity orientation=    -20.13543843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95445412    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95445412     iterations=    12 aa     0.754587       -0.645453        0.639374E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95445412     iterations=    10 aa     -1.13210         1.84708       -0.322527    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22155468     iterations=    19 aa     0.522093         1.60674       -0.725611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46409254     iterations=     7 aa      1.22434       -0.864276        -2.01298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22155468     iterations=     8 aa     0.723807        -1.34359        0.530360    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41522832     iterations=    13 aa      1.12259       -0.745070        -2.63624    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95445412     iterations=    21 aa     0.962102         2.31647        -1.27676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11294518     iterations=    13 aa    -0.354434        0.598987E-01   -0.771783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25737725     iterations=    10 aa     0.960579E-01    0.729107        0.349815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24826964     iterations=    12 aa    -0.600654        0.701213        -1.95871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15703371     iterations=     9 aa     0.119109       -0.295080        -1.81791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46409254     iterations=     7 aa      1.28343       -0.112340        -1.14037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49958689     iterations=    12 aa      1.29434         1.69711       -0.146563E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24092701     iterations=    11 aa     0.324612E-01    0.122744       -0.288500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04749885     iterations=    12 aa     -1.67973         1.33055         1.03718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11230507     iterations=     8 aa     -2.28486         1.00711         1.81107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62185473     iterations=    19 aa    -0.103376         1.01928        -1.53006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41522832     iterations=    13 aa     -1.54525        -1.56965       -0.100718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41522832     iterations=    14 aa     0.276537E-01     1.00760         1.21558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18055764     iterations=    10 aa    -0.685096        -1.51602         1.32393    
guidesymopt> BEST orientation guidesym value     -20.95445412     for aa     0.9621018458         2.316465011        -1.276761480     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5958928     RMS=    0.7791799905E-02
guidesymcheck> mean and sd:         0.4336571886        0.3273067458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.5008374073        1.5008374073       -3.6539804957
       9        1.5403355763        1.5403355763       -3.2428258420
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60178 E=     -120.1810821584 steps=   80 RMS= 0.63116E-02                               t=     3629.7
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60179 E=     -120.3730294107 steps=   52 RMS= 0.69074E-02                               t=     3629.7
guidesymcheck> mean and sd:         0.4313829735        0.3356220670 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.6300889033        3.1309263107       -2.8297952257
      45        1.6577569652        1.8330389651       -2.7880829746
guidesymcheck> suggest replacing atom       45 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60180 E=     -119.6283349475 steps=   75 RMS= 0.59188E-02                               t=     3629.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60181 E=     -120.2805269100 steps=   72 RMS= 0.79205E-02                               t=     3629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60182 E=    -120.280906362122     steps=   72 RMS= 0.76457E-02 Markov E=    -120.595892844475     t=     3629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60183 E=    -119.525605903017     steps=   75 RMS= 0.67089E-02 Markov E=    -120.595892844475     t=     3629.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60184 E=    -120.692615214302     steps=  174 RMS= 0.63636E-02 Markov E=    -120.595892844475     t=     3630.0
guidesymopt> initial guidesym value for identity orientation=    -19.83325031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95779840    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61198630     iterations=    13 aa     0.944619       -0.218129        0.693529    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82668817     iterations=    14 aa      1.74254        -1.20051       -0.461159E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82668817     iterations=    10 aa      2.00381         1.41346         1.27642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66145708     iterations=     7 aa      1.02647        -2.20680        0.407208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31212528     iterations=     7 aa     -1.29753        0.662664        -2.17965    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82668817     iterations=    13 aa      1.87549       -0.982469        0.976959E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82668817     iterations=    19 aa    -0.444946        0.985782        -1.05596    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82668817     iterations=    10 aa     0.670835        -2.12676       -0.809813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61198630     iterations=    13 aa     0.875681       -0.378250        0.360323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07169272     iterations=     6 aa     0.224973        -1.32624        0.129733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80452270     iterations=    11 aa     0.606307         1.14006        -1.36588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19532611     iterations=    19 aa      1.23400        0.100107E-01    -1.89218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13458359     iterations=    10 aa      1.66447        -2.19301         1.15517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61198630     iterations=    22 aa    -0.175027        -1.14806        -2.03634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33768517     iterations=    23 aa      1.12809        -3.21344        -1.29723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80452270     iterations=     9 aa      1.54515        0.621514        -2.48844    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87394485     iterations=    12 aa    -0.711626       -0.466747        0.370798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06910628     iterations=    11 aa    -0.272905         1.48384        -1.19972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97274199     iterations=     6 aa     -1.77836        0.209145        -2.35327    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82668817     iterations=    10 aa     -1.46533        -2.31232        -1.54184    
guidesymopt> BEST orientation guidesym value     -20.82668817     for aa      2.003812748         1.413462292         1.276415569     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6926152     RMS=    0.6363619090E-02
guidesymcheck> mean and sd:         0.4261602953        0.3878122100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6361219527        1.6361219527       -2.8077952073
      43        1.6982884972        1.6982884972       -2.7694629381
guidesymcheck> suggest replacing atom       43 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60185 E=     -119.6944713648 steps=   49 RMS= 0.71635E-02                               t=     3630.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60186 E=     -119.8904046701 steps=   77 RMS= 0.76267E-02                               t=     3630.1
guidesymcheck> mean and sd:         0.4096138690        0.3339912170 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5119452438        2.6064505015       -3.4111659698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60187 E=    -118.442650537339     steps=  110 RMS= 0.70885E-02 Markov E=    -120.692615214302     t=     3630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60188 E=    -120.592337620807     steps=   76 RMS= 0.74981E-02 Markov E=    -120.692615214302     t=     3630.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60189 E=    -119.108664620183     steps=  100 RMS= 0.76253E-02 Markov E=    -120.692615214302     t=     3630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60190 E=    -119.400353887273     steps=   72 RMS= 0.67843E-02 Markov E=    -120.692615214302     t=     3630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60191 E=    -119.993459488114     steps=  118 RMS= 0.57694E-02 Markov E=    -120.692615214302     t=     3630.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60192 E=    -119.332085028157     steps=  155 RMS= 0.73102E-02 Markov E=    -120.692615214302     t=     3630.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60193 E=    -120.681125217734     steps=   97 RMS= 0.79415E-02 Markov E=    -120.692615214302     t=     3630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60194 E=    -119.828409331030     steps=  113 RMS= 0.68837E-02 Markov E=    -120.692615214302     t=     3630.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60195 E=    -119.414223337961     steps=  100 RMS= 0.61501E-02 Markov E=    -120.692615214302     t=     3630.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60196 E=    -119.542740063335     steps=  118 RMS= 0.73478E-02 Markov E=    -120.692615214302     t=     3630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60197 E=    -120.692041846851     steps=   81 RMS= 0.66006E-02 Markov E=    -120.692615214302     t=     3630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60198 E=    -120.690604691434     steps=   74 RMS= 0.78543E-02 Markov E=    -120.692041846851     t=     3630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60199 E=    -120.752918763335     steps=   78 RMS= 0.63031E-02 Markov E=    -120.690604691434     t=     3630.8
guidesymopt> initial guidesym value for identity orientation=    -19.81231295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16922988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19164466     iterations=    19 aa    -0.795975E-01    -1.47294       -0.405400    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16922988     iterations=    21 aa     -1.13184       -0.255986         1.37893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90917009     iterations=     9 aa    -0.259009        -2.86604        0.775186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91758552     iterations=     9 aa    -0.860435E-02   -0.194152         1.59430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15158768     iterations=     9 aa     -1.08402         1.84616        -1.43001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91758552     iterations=    12 aa      2.46144         1.65952       -0.346441E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72982612     iterations=    15 aa     -1.32996         1.79015       -0.385186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54803276     iterations=    13 aa      2.49542        -1.05459        -1.24483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54803276     iterations=    10 aa      1.08184       -0.752481         2.81591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88303822     iterations=     8 aa     -1.20255         1.50586        -2.15245    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16922988     iterations=    15 aa    -0.840274        0.646686       -0.199135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39694802     iterations=    19 aa      1.42039        -1.08670        -3.00563    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16922988     iterations=    19 aa     -1.10845       -0.576796         1.82702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39694802     iterations=     9 aa      1.18700        0.230511        -1.66703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15158768     iterations=     8 aa      1.29182       -0.937998E-01   -0.206093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54803276     iterations=    11 aa    -0.231291       -0.859666        0.610988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19164466     iterations=    15 aa     0.858173         1.57124        -1.02831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92066570     iterations=     8 aa     -1.45041        0.830764        0.757025E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72982612     iterations=    10 aa    -0.699024         2.19956       -0.734853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19164466     iterations=    15 aa    -0.430702        -1.44886       -0.784220    
guidesymopt> BEST orientation guidesym value     -21.16922988     for aa     -1.108450334       -0.5767960857         1.827022858     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7529188     RMS=    0.6303119624E-02
guidesymcheck> mean and sd:         0.3853366687        0.3894878744 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.5590435455        1.5590435455       -2.8140821458
      38        2.1466572774        2.1466572774       -3.1778799392
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60200 E=     -119.7010367895 steps=   52 RMS= 0.72472E-02                               t=     3630.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60201 E=     -120.4575631507 steps=   75 RMS= 0.67157E-02                               t=     3630.9
guidesymcheck> mean and sd:         0.4093140852        0.4470133944 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.9130194544        4.0596767318       -3.3071855795
      43        2.3809693415        3.6057217570       -3.0070006142
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60202 E=     -119.6977727263 steps=   66 RMS= 0.69635E-02                               t=     3631.0
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60203 E=     -119.8534899003 steps=   76 RMS= 0.74542E-02                               t=     3631.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60204 E=    -119.775703794450     steps=   82 RMS= 0.71736E-02 Markov E=    -120.752918763335     t=     3631.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60205 E=    -120.750985600014     steps=   78 RMS= 0.61325E-02 Markov E=    -120.752918763335     t=     3631.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60206 E=    -120.775689654722     steps=   57 RMS= 0.70845E-02 Markov E=    -120.750985600014     t=     3631.1
guidesymopt> initial guidesym value for identity orientation=    -19.76761907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77081236    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08501721     iterations=     8 aa      1.50330        -1.46638       -0.275731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09763040     iterations=    15 aa      2.27284        0.613342        -2.07370    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08501721     iterations=     7 aa    -0.219747         1.15502        -1.50228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42863133     iterations=    15 aa    -0.393117         1.10780         1.38649    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77081236     iterations=    11 aa     -1.76357        -2.08566         1.35088    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08501721     iterations=     9 aa    -0.923705        0.507075        0.782131E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09763040     iterations=     9 aa    -0.781771E-01     1.70577       -0.320141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94272453     iterations=    15 aa      1.66178         1.15319        -1.00665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44891254     iterations=    13 aa     -1.89848         1.89975         1.34094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08335102     iterations=    15 aa    -0.590261         1.73176       -0.966303    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94272453     iterations=    11 aa     -1.68429        0.315869E-01    -2.28178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08335102     iterations=    10 aa    -0.565196        -1.73044        -2.05766    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42863133     iterations=    27 aa      1.23605        0.181859        -1.76230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44891254     iterations=    13 aa      2.46069       -0.494875        -1.15197    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08501721     iterations=    18 aa     -1.08112       -0.690003         1.97869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98703378     iterations=    14 aa    -0.946237        0.818681        0.876348    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08501721     iterations=    13 aa      2.11190       -0.266967        0.504163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42863133     iterations=    15 aa      2.09659        -1.46582         1.49363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77081236     iterations=    11 aa     -1.42757         1.72143       -0.310332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08335102     iterations=    10 aa     -1.06860         1.38958       -0.498226    
guidesymopt> BEST orientation guidesym value     -21.08501721     for aa      1.503295059        -1.466381373       -0.2757305143     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7756897     RMS=    0.7084548298E-02
guidesymcheck> mean and sd:         0.4036167398        0.4737532338 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        2.3605802336        2.3605802336       -3.1099425324
      38        2.5287302221        2.5287302221       -3.2406546476
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60207 E=     -119.3670916592 steps=   50 RMS= 0.63687E-02                               t=     3631.2
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60208 E=     -120.5598333400 steps=   77 RMS= 0.65205E-02                               t=     3631.2
guidesymcheck> mean and sd:         0.3858630182        0.3968908407 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.7708786225        4.2996088446       -3.3732662102
      43        1.9300133185        4.2905935521       -3.3911099423
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60209 E=     -120.1903595193 steps=   86 RMS= 0.77367E-02                               t=     3631.3
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60210 E=     -119.5053873437 steps=   82 RMS= 0.58601E-02                               t=     3631.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60211 E=    -119.520726338050     steps=   83 RMS= 0.66230E-02 Markov E=    -120.775689654722     t=     3631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60212 E=    -120.074615717707     steps=   83 RMS= 0.69921E-02 Markov E=    -120.775689654722     t=     3631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60213 E=    -120.374689921937     steps=  112 RMS= 0.67719E-02 Markov E=    -120.775689654722     t=     3631.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60214 E=    -120.180972379717     steps=  101 RMS= 0.71810E-02 Markov E=    -120.775689654722     t=     3631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60215 E=    -120.320454372643     steps=  111 RMS= 0.77127E-02 Markov E=    -120.775689654722     t=     3631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60216 E=    -120.407114898498     steps=   62 RMS= 0.54735E-02 Markov E=    -120.775689654722     t=     3631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60217 E=    -121.031772245870     steps=   91 RMS= 0.77418E-02 Markov E=    -120.775689654722     t=     3631.7
guidesymopt> initial guidesym value for identity orientation=    -19.72714237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04388731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31195756     iterations=    13 aa     -1.47064        0.657949         2.70501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01120955     iterations=    10 aa     0.684707        -2.15912         1.76400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35741198     iterations=    14 aa     0.539887E-01    -2.30457        0.668856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43149983     iterations=    11 aa    -0.276619E-01   -0.940440         1.05968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87874909     iterations=    20 aa    -0.919144         1.74411        0.982850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58895667     iterations=     8 aa     0.607495E-01    -1.08458        -1.75101    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04388731     iterations=    14 aa      1.94248       -0.811427        0.157791    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35741198     iterations=    13 aa      1.16467       -0.589118        -2.59903    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97308919     iterations=     8 aa     -1.85219        -1.34655        -1.53125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87874909     iterations=     7 aa      1.59920       -0.693742         2.27522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81551900     iterations=     6 aa     -1.60372        -1.44492         1.63078    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04388731     iterations=    16 aa      2.03524       -0.577435        0.300363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54413909     iterations=    13 aa     0.924705         1.53633         3.08177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35741198     iterations=    10 aa     -1.48119        -1.65559       -0.144710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80568376     iterations=    11 aa     -1.35531         1.16436        -1.41822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83552525     iterations=     9 aa    -0.158803       -0.957687         2.53072    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04388731     iterations=    17 aa     0.114763E-01     1.24043        -1.88186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07038328     iterations=    15 aa     0.646803       -0.120312E-01     1.15685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54413909     iterations=     9 aa     -2.25807       -0.971967         1.28979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54413909     iterations=    13 aa     0.818174       -0.626961        0.240197    
guidesymopt> BEST orientation guidesym value     -21.04388731     for aa     0.1147628716E-01     1.240434686        -1.881859595     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0317722     RMS=    0.7741820083E-02
guidesymcheck> mean and sd:         0.4007864920        0.3973232030 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7084634078        1.7084634078       -2.7275026845
      38        1.7834051993        1.7834051993       -3.4809372194
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60218 E=     -119.3457108031 steps=   66 RMS= 0.72653E-02                               t=     3631.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60219 E=     -120.4315053059 steps=   68 RMS= 0.57802E-02                               t=     3631.8
guidesymcheck> mean and sd:         0.4183460205        0.4236450588 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.7733821984        2.5574295883       -2.9815011469
      38        1.8849601295        3.6683653288       -3.7183090657
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60220 E=     -119.5923149468 steps=  126 RMS= 0.63875E-02                               t=     3631.9
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60221 E=     -120.1340906054 steps=   74 RMS= 0.77271E-02                               t=     3631.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60222 E=    -119.165210416535     steps=   81 RMS= 0.79901E-02 Markov E=    -121.031772245870     t=     3632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60223 E=    -119.571348380803     steps=   76 RMS= 0.57175E-02 Markov E=    -121.031772245870     t=     3632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60224 E=    -120.737078144644     steps=   85 RMS= 0.67246E-02 Markov E=    -121.031772245870     t=     3632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60225 E=    -121.058259012493     steps=   94 RMS= 0.52568E-02 Markov E=    -121.031772245870     t=     3632.1
guidesymopt> initial guidesym value for identity orientation=    -19.44181109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.58739266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.71656603     iterations=     8 aa      1.10753       -0.163298        -1.37410    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.80270649     iterations=    12 aa     0.602190       -0.980837         1.01168    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.07112550     iterations=    12 aa     -2.31246       -0.378422E-01    -1.17990    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.09318052     iterations=    12 aa     0.216009        -1.02060         1.54338    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33572625     iterations=     9 aa     -2.21368        0.381196        0.465338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09318052     iterations=    11 aa    -0.513975       -0.778041        0.871219E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75788839     iterations=    14 aa     -1.03407        0.167392        0.613870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33572625     iterations=    16 aa     0.426447       -0.879386       -0.971685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33572625     iterations=    11 aa     -1.24901         1.85896       -0.426067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12352534     iterations=    16 aa     -1.37218         1.55925       -0.406499E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33572625     iterations=     7 aa     -2.13201        0.641297        0.333321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09318052     iterations=    10 aa      2.42562        -1.04427        -1.29519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59229780     iterations=    10 aa    -0.462198        -2.13143         1.68358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59229780     iterations=     9 aa      1.35982       -0.192601       -0.397854    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75788839     iterations=    16 aa     -1.00191       -0.800581         2.09057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93856637     iterations=    11 aa     -1.22889         1.19588         1.06209    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33572625     iterations=    13 aa     0.467543       -0.849111       -0.876520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73702916     iterations=    10 aa     -1.05713        -1.01032        -1.53602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09318052     iterations=    21 aa    -0.548012       -0.754056        0.435876E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.43733989     iterations=    11 aa     0.419185        0.213555E-02    -2.14809    
guidesymopt> BEST orientation guidesym value     -20.75788839     for aa     -1.001909966       -0.8005809724         2.090569588     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0582590     RMS=    0.5256815855E-02
guidesymcheck> mean and sd:         0.4187960729        0.4476010506 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.8154963961        1.8154963961       -3.7163564833
       9        2.1274006246        2.1274006246       -2.8817347030
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60226 E=     -119.7475918548 steps=   89 RMS= 0.66191E-02                               t=     3632.2
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60227 E=     -120.1425893620 steps=  154 RMS= 0.75392E-02                               t=     3632.3
guidesymcheck> mean and sd:         0.4569028607        0.5041012855 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.0177466541        2.5793096050       -3.1072675982
      43        2.0474604014        2.6371518463       -3.1662700614
guidesymcheck> suggest replacing atom       43 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60228 E=     -120.1157602067 steps=   47 RMS= 0.63124E-02                               t=     3632.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60229 E=     -120.4843538442 steps=  114 RMS= 0.73548E-02                               t=     3632.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60230 E=    -119.963100293485     steps=  146 RMS= 0.64033E-02 Markov E=    -121.058259012493     t=     3632.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60231 E=    -119.598385392277     steps=   93 RMS= 0.75741E-02 Markov E=    -121.058259012493     t=     3632.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60232 E=    -120.768165310155     steps=   96 RMS= 0.69921E-02 Markov E=    -121.058259012493     t=     3632.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60233 E=    -121.058288667855     steps=   65 RMS= 0.50696E-02 Markov E=    -121.058259012493     t=     3632.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60234 E=    -120.744839459980     steps=   60 RMS= 0.59557E-02 Markov E=    -121.058288667855     t=     3632.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60235 E=    -120.487053681871     steps=   70 RMS= 0.77792E-02 Markov E=    -121.058288667855     t=     3632.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60236 E=    -121.056054982979     steps=  100 RMS= 0.72401E-02 Markov E=    -121.058288667855     t=     3632.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60237 E=    -121.057639366275     steps=   64 RMS= 0.56879E-02 Markov E=    -121.056054982979     t=     3632.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60238 E=    -120.516396338279     steps=   92 RMS= 0.75658E-02 Markov E=    -121.057639366275     t=     3632.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60239 E=    -121.057529576384     steps=   55 RMS= 0.61326E-02 Markov E=    -121.057639366275     t=     3632.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60240 E=    -119.683010543683     steps=   87 RMS= 0.64033E-02 Markov E=    -121.057529576384     t=     3632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60241 E=    -121.060094409473     steps=   77 RMS= 0.61404E-02 Markov E=    -121.057529576384     t=     3632.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60242 E=    -120.529355496957     steps=   98 RMS= 0.56130E-02 Markov E=    -121.060094409473     t=     3633.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60243 E=    -119.686796124042     steps=   88 RMS= 0.66214E-02 Markov E=    -121.060094409473     t=     3633.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60244 E=    -119.981790254683     steps=   68 RMS= 0.45448E-02 Markov E=    -121.060094409473     t=     3633.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60245 E=    -118.744218278489     steps=  130 RMS= 0.55728E-02 Markov E=    -121.060094409473     t=     3633.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60246 E=    -120.191626289270     steps=   75 RMS= 0.70471E-02 Markov E=    -121.060094409473     t=     3633.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60247 E=    -121.060496238603     steps=   53 RMS= 0.77430E-02 Markov E=    -121.060094409473     t=     3633.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60248 E=    -121.057544377621     steps=   62 RMS= 0.74477E-02 Markov E=    -121.060496238603     t=     3633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60249 E=    -121.057158490148     steps=   67 RMS= 0.74255E-02 Markov E=    -121.057544377621     t=     3633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60250 E=    -121.057375476147     steps=   65 RMS= 0.58459E-02 Markov E=    -121.057158490148     t=     3633.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60251 E=    -120.141012982852     steps=  119 RMS= 0.71346E-02 Markov E=    -121.057375476147     t=     3633.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60252 E=    -120.320130862058     steps=   93 RMS= 0.59835E-02 Markov E=    -121.057375476147     t=     3633.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60253 E=    -119.373631037277     steps=   78 RMS= 0.77596E-02 Markov E=    -121.057375476147     t=     3633.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60254 E=    -119.991791694545     steps=  165 RMS= 0.57237E-02 Markov E=    -121.057375476147     t=     3633.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60255 E=    -120.475945734617     steps=   61 RMS= 0.63604E-02 Markov E=    -121.057375476147     t=     3633.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60256 E=    -121.058204476197     steps=   76 RMS= 0.54911E-02 Markov E=    -121.057375476147     t=     3633.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60257 E=    -119.418251266787     steps=   94 RMS= 0.72428E-02 Markov E=    -121.058204476197     t=     3633.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60258 E=    -120.807880059010     steps=   69 RMS= 0.67734E-02 Markov E=    -121.058204476197     t=     3633.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60259 E=    -120.817203551925     steps=  110 RMS= 0.76108E-02 Markov E=    -121.058204476197     t=     3633.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60260 E=    -121.057908615647     steps=   81 RMS= 0.59601E-02 Markov E=    -121.058204476197     t=     3633.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60261 E=    -121.058063921297     steps=   76 RMS= 0.60626E-02 Markov E=    -121.057908615647     t=     3634.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60262 E=    -120.331767782563     steps=   66 RMS= 0.73875E-02 Markov E=    -121.058063921297     t=     3634.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60263 E=    -119.794813061508     steps=   95 RMS= 0.64936E-02 Markov E=    -121.058063921297     t=     3634.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60264 E=    -120.023491672081     steps=   82 RMS= 0.60551E-02 Markov E=    -121.058063921297     t=     3634.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60265 E=    -121.057599054899     steps=   74 RMS= 0.74969E-02 Markov E=    -121.058063921297     t=     3634.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60266 E=    -121.060998476509     steps=  102 RMS= 0.38077E-02 Markov E=    -121.057599054899     t=     3634.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60267 E=    -119.788644030436     steps=   89 RMS= 0.70744E-02 Markov E=    -121.060998476509     t=     3634.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60268 E=    -120.973592020923     steps=   82 RMS= 0.58794E-02 Markov E=    -121.060998476509     t=     3634.3
guidesymopt> initial guidesym value for identity orientation=    -19.55200974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89342696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31452833     iterations=    28 aa     0.385328       -0.890722        -1.06957    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66009501     iterations=    16 aa    -0.783850         1.20391        0.977892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63191718     iterations=    11 aa      1.03085       -0.950167       -0.354765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04639389     iterations=    16 aa     -1.73410         1.94925         1.35176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95088195     iterations=    14 aa     0.940212E-01    0.749995         1.24072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10311208     iterations=    15 aa     -1.88706        -1.28882       -0.426946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01368853     iterations=    10 aa    -0.172203        -2.12146        0.400764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31452833     iterations=    15 aa     0.972670        0.564491         2.03225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15473971     iterations=    11 aa      1.14281         1.10219         2.84473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81253741     iterations=     6 aa    -0.433236E-01     2.94128        0.127932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59331988     iterations=     8 aa     -2.55910         1.58861       -0.456107E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15473971     iterations=    14 aa    -0.466330        -1.13661        -1.95610    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89342696     iterations=     9 aa    -0.642031        0.848851       -0.809614    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79550315     iterations=     6 aa     0.780924E-01    -2.21852         1.90105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.40487313     iterations=     9 aa    -0.970276         2.09006        0.264018    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06494974     iterations=    13 aa    -0.231730        0.138135       -0.424880E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76902372     iterations=     8 aa     -1.89713        0.204372         1.67083    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89342696     iterations=    16 aa     0.480365         1.35997        -2.51873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10311208     iterations=    10 aa      1.13557       -0.423545        -2.47674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.46165286     iterations=    11 aa     -2.86439       -0.692282       -0.591139    
guidesymopt> BEST orientation guidesym value     -20.89342696     for aa      1.675762752         1.914576392         1.401215715     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9735920     RMS=    0.5879416849E-02
guidesymcheck> mean and sd:         0.4733466928        0.4908676462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.2680581612        2.2680581612       -3.6501374599
guidesymcheck> mean and sd:         0.3993560294        0.3812902674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.1909094683        3.8697193007       -3.7118796310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60269 E=    -120.973599556581     steps=   81 RMS= 0.57982E-02 Markov E=    -120.973592020923     t=     3634.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60270 E=    -120.231095403631     steps=  143 RMS= 0.70249E-02 Markov E=    -120.973599556581     t=     3634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60271 E=    -120.308668770996     steps=   65 RMS= 0.57697E-02 Markov E=    -120.973599556581     t=     3634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60272 E=    -120.373793139715     steps=  114 RMS= 0.75493E-02 Markov E=    -120.973599556581     t=     3634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60273 E=    -120.757961344671     steps=   51 RMS= 0.64882E-02 Markov E=    -120.973599556581     t=     3634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60274 E=    -120.925803698917     steps=   76 RMS= 0.63643E-02 Markov E=    -120.973599556581     t=     3634.6
guidesymopt> initial guidesym value for identity orientation=    -19.50036347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84558778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54582943     iterations=    12 aa      1.65810         2.02485        -1.47087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91315013     iterations=     8 aa      1.38831       -0.829184E-01   -0.367503    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84558778     iterations=    18 aa      2.17535        0.278415        0.707050    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84558778     iterations=    10 aa      2.07575       -0.451657        0.312658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06524023     iterations=    14 aa    -0.179944        -2.29034        0.463866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54582943     iterations=    24 aa    -0.216812        -1.16273        -1.66689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24475746     iterations=    11 aa      1.75560         1.23305       -0.472048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01294374     iterations=    24 aa    -0.935845E-01     2.79300        -2.37452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17346721     iterations=    11 aa     0.155305        -2.57470        0.709390    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84558778     iterations=    11 aa      2.15264        0.640322        0.883781    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98266113     iterations=    10 aa    -0.720333       -0.221682        0.254319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94691932     iterations=    10 aa     -1.80326         2.34427        0.271498    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84558778     iterations=     9 aa      2.13340       -0.197126        0.456130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66189767     iterations=    11 aa      1.50197         2.33433        -1.44577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17346721     iterations=    15 aa     -2.57630        0.645873       -0.843948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66189767     iterations=    13 aa     -2.02783        0.826869        0.223706    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84558778     iterations=    13 aa     -1.03186        0.181463        0.549267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88667770     iterations=     6 aa    -0.608664       -0.413133         2.50502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24475746     iterations=    10 aa      2.34253        -1.33493        -1.52917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11653887     iterations=    12 aa     -2.09620       -0.960574       -0.885097    
guidesymopt> BEST orientation guidesym value     -20.84558778     for aa      2.175348519        0.2784151573        0.7070497522     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9258037     RMS=    0.6364296249E-02
guidesymcheck> mean and sd:         0.4764460954        0.4553250303 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417445749        0.4294574654 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        2.1973756836        2.5598419342       -3.7174051515
       9        2.2255794814        3.7259309491       -2.6827978344
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60275 E=     -120.1718149232 steps=   70 RMS= 0.62035E-02                               t=     3634.7
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60276 E=     -119.2724005618 steps=   72 RMS= 0.65956E-02                               t=     3634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60277 E=    -118.616068127148     steps=   78 RMS= 0.78961E-02 Markov E=    -120.925803698917     t=     3634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60278 E=    -120.594357135426     steps=   94 RMS= 0.66196E-02 Markov E=    -120.925803698917     t=     3634.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60279 E=    -120.303566541545     steps=  104 RMS= 0.71396E-02 Markov E=    -120.925803698917     t=     3634.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60280 E=    -119.947179450297     steps=   70 RMS= 0.65107E-02 Markov E=    -120.925803698917     t=     3634.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60281 E=    -120.973908439131     steps=   80 RMS= 0.59438E-02 Markov E=    -120.925803698917     t=     3635.0
guidesymopt> initial guidesym value for identity orientation=    -19.65274432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24532268    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66343360     iterations=    13 aa     -1.00671        -2.80698         1.51851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30948155     iterations=    15 aa     0.582184E-01     1.04998        -1.44833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77317842     iterations=    12 aa     -1.56950        0.782672E-01   -0.842478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00001187     iterations=    10 aa     -2.19299        0.503134E-01   -0.418212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81156704     iterations=    12 aa     -2.82213       -0.766771         1.24806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24532268     iterations=    20 aa     0.817687        0.286098       -0.907415    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66343360     iterations=    12 aa      1.03634        0.318319         1.58047    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.66343360     iterations=    16 aa     0.502082       -0.861602       -0.875359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77143968     iterations=     7 aa     0.180997       -0.291926E-01    -2.97027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30948155     iterations=    11 aa    -0.958858        0.280590         1.01509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17129697     iterations=    12 aa     0.743921         1.09561        0.541973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.50305390     iterations=     7 aa     0.118860         2.06165        -1.56809    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.66343360     iterations=    12 aa     -2.24851       -0.695879        0.937081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30948155     iterations=    15 aa     -1.01348        0.155899         1.25575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24532268     iterations=    13 aa     -2.48474        0.293643       -0.893915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24532268     iterations=    10 aa     0.522782        -2.45728        0.912989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25025829     iterations=    13 aa    -0.244182         1.15433        -1.61942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81183694     iterations=    12 aa      1.78435        0.553635E-01    0.288899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95121574     iterations=     8 aa     -1.36742         1.30886        0.911830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24532268     iterations=    14 aa     -1.04289        -2.07771        0.290848    
guidesymopt> BEST orientation guidesym value     -20.66343360     for aa     -1.006708132        -2.806982371         1.518510375     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9739084     RMS=    0.5943760107E-02
guidesymcheck> mean and sd:         0.4537808334        0.4344947735 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.0969904666        2.0969904666       -3.8165699942
      49        2.2189632666        2.2189632666       -3.7575478633
guidesymcheck> suggest replacing atom       49 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60282 E=     -120.0333893052 steps=   54 RMS= 0.68311E-02                               t=     3635.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60283 E=     -120.2438808401 steps=  129 RMS= 0.75176E-02                               t=     3635.1
guidesymcheck> mean and sd:         0.4438129698        0.3967988043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.7394441224        3.9584073890       -3.6892282903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60284 E=    -119.876335042774     steps=  107 RMS= 0.62146E-02 Markov E=    -120.973908439131     t=     3635.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60285 E=    -121.024110683795     steps=   84 RMS= 0.62980E-02 Markov E=    -120.973908439131     t=     3635.2
guidesymopt> initial guidesym value for identity orientation=    -19.53870169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47143079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91603706     iterations=    12 aa    -0.994710         1.07903        -1.11638    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86852063     iterations=    15 aa     -2.77862        -1.64680       -0.371208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91125435     iterations=     6 aa    -0.133376         1.44967        0.202750    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47143079     iterations=    13 aa     -2.18864         1.85167         1.41769    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54337387     iterations=    18 aa    -0.942912E-01    -1.13119        -1.56089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92591027     iterations=    11 aa      2.13465        0.788395        -1.76112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74916175     iterations=     8 aa    -0.437277        0.491491        0.836049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23283971     iterations=    17 aa      1.34660        0.205467       -0.798963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92591027     iterations=     7 aa      1.05323         1.60973        -1.00390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09959462     iterations=    11 aa     -2.40912         1.07138        -1.07172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86852063     iterations=    12 aa    -0.267285       -0.185564         2.37343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33651988     iterations=    12 aa      2.07222       -0.845459        0.467982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09959462     iterations=    16 aa     -2.45079        0.834730        -1.01065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23283971     iterations=    10 aa      1.31737        -1.09582        -2.14068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70505623     iterations=     9 aa    -0.684911        -2.67967        0.815289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47143079     iterations=    13 aa    -0.974529         1.07801        -2.92556    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54337387     iterations=    13 aa    -0.909382         1.95865       -0.403050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47143079     iterations=    12 aa      1.76358         1.35888       -0.162998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47143079     iterations=    12 aa      2.40049       -0.286792       -0.955773    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68161228     iterations=    12 aa     0.537274       -0.840412       -0.812174    
guidesymopt> BEST orientation guidesym value     -20.68161228     for aa     0.5372739702       -0.8404116507       -0.8121736075     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0241107     RMS=    0.6298037422E-02
guidesymcheck> mean and sd:         0.4281701196        0.3490467721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5135304318        1.5135304318       -3.7281428878
guidesymcheck> mean and sd:         0.4434160055        0.4165727789 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.1631388153        3.6766692471       -3.7281428878
      45        2.2574383723        3.0020146517       -3.8252834348
guidesymcheck> suggest replacing atom       45 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60286 E=     -119.4462578217 steps=   64 RMS= 0.55260E-02                               t=     3635.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60287 E=     -120.1960782606 steps=   65 RMS= 0.46767E-02                               t=     3635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60288 E=    -118.636564225009     steps=  135 RMS= 0.79996E-02 Markov E=    -121.024110683795     t=     3635.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60289 E=    -119.449376108754     steps=   85 RMS= 0.78902E-02 Markov E=    -121.024110683795     t=     3635.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60290 E=    -120.268653314039     steps=   61 RMS= 0.62793E-02 Markov E=    -121.024110683795     t=     3635.5
guidesymopt> initial guidesym value for identity orientation=    -19.55762401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73705641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94040064     iterations=    11 aa    -0.173289       -0.154091       -0.351853    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73705641     iterations=    11 aa     -2.83717         1.30043         1.42723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24268991     iterations=    11 aa      1.43991       -0.366315        -1.49948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25438787     iterations=    13 aa     0.815197       -0.774681        -2.71369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67702805     iterations=    12 aa     0.770143       -0.663673        0.154324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93299584     iterations=    16 aa    -0.588124         1.48487        -1.67876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22120287     iterations=     7 aa     0.979605        -1.95271       -0.708308    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73705641     iterations=    12 aa    -0.237187       -0.910761        0.952905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90951566     iterations=     7 aa     -1.60271       -0.979175        -1.89826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27386912     iterations=     9 aa    -0.933263        0.314820        0.891116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24268991     iterations=     8 aa      1.44017       -0.400828        -1.53519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24268991     iterations=     7 aa    -0.600863        -1.81067        0.836765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27386912     iterations=    15 aa      2.36613        0.781192         1.15683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81167576     iterations=     9 aa     0.538417         1.71623        -1.94845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70982921     iterations=    18 aa    -0.390036        -1.22776        -2.34817    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73705641     iterations=    14 aa      1.74592         1.40708       -0.135186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06741739     iterations=    10 aa     0.574379        -2.09393        0.636040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81906425     iterations=    10 aa     -1.77932        0.146727         1.46908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25438787     iterations=     8 aa     0.476759E-01    -2.53021        0.809429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67702805     iterations=    10 aa     -1.55244        -2.53697         1.60486    
guidesymopt> BEST orientation guidesym value     -20.73705641     for aa      1.745916744         1.407084822       -0.1351857394     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2686533     RMS=    0.6279321339E-02
guidesymcheck> mean and sd:         0.4726023534        0.2985295627 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4688435068        0.3031609069 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60291 E=    -120.270430792345     steps=  196 RMS= 0.68907E-02 Markov E=    -120.268653314039     t=     3635.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60292 E=    -119.613583238684     steps=  124 RMS= 0.63878E-02 Markov E=    -120.270430792345     t=     3635.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60293 E=    -119.272028715992     steps=  105 RMS= 0.61606E-02 Markov E=    -120.270430792345     t=     3635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60294 E=    -119.523844396825     steps=  131 RMS= 0.76167E-02 Markov E=    -120.270430792345     t=     3635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60295 E=    -119.893215551642     steps=  153 RMS= 0.72397E-02 Markov E=    -120.270430792345     t=     3635.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60296 E=    -119.348792928260     steps=   83 RMS= 0.60427E-02 Markov E=    -120.270430792345     t=     3636.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60297 E=    -120.299067254805     steps=  154 RMS= 0.75640E-02 Markov E=    -120.270430792345     t=     3636.1
guidesymopt> initial guidesym value for identity orientation=    -19.69143643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49909008    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49909008     iterations=    16 aa      1.60376         1.54104       -0.366457E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87087412     iterations=     9 aa     0.465921        0.924775       -0.271155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91159307     iterations=    11 aa      1.87768       -0.253154         2.43834    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98050673     iterations=     9 aa     -2.86075         1.53258        0.675338E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49909008     iterations=    14 aa    -0.829720       -0.426628       -0.601042    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49909008     iterations=    13 aa    -0.497327         2.39265         1.00055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08488742     iterations=    20 aa     -1.04799       -0.735161E-01     1.78024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91159307     iterations=     7 aa      1.83343       -0.317423         2.38992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97617750     iterations=     6 aa    -0.748453        -1.34126         2.14310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29186394     iterations=    14 aa     -2.35539       -0.397830         1.03497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23122776     iterations=    19 aa    -0.122544        0.890530         1.38336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84466488     iterations=     7 aa     0.580832         1.30419         1.30617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68780832     iterations=    11 aa     -1.27319         1.04773       -0.814339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76442876     iterations=    10 aa     0.255574       -0.172117       -0.477750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61273964     iterations=     9 aa      2.36148        0.919136        -1.52883    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49909008     iterations=     7 aa    -0.695171       -0.600719       -0.160070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23122776     iterations=    12 aa     0.936189        0.687781E-01    -1.68019    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49909008     iterations=     9 aa     -1.06424        0.568696        -2.34661    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.49909008     iterations=     9 aa    -0.104494E-01     2.36110        0.817338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64027902     iterations=    16 aa      1.55707        0.461370        -2.13427    
guidesymopt> BEST orientation guidesym value     -20.49909008     for aa     -1.064236497        0.5686956550        -2.346609382     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2990673     RMS=    0.7563961669E-02
guidesymcheck> mean and sd:         0.4828061749        0.3436427853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6216566118        1.6216566118       -3.5340192505
guidesymcheck> mean and sd:         0.4777191868        0.3334569286 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5226888866        2.5893766447       -3.6522505606
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60298 E=    -119.652663586088     steps=  119 RMS= 0.71862E-02 Markov E=    -120.299067254805     t=     3636.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60299 E=    -119.555154900084     steps=   79 RMS= 0.79578E-02 Markov E=    -120.299067254805     t=     3636.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60300 E=    -119.920540611848     steps=  102 RMS= 0.67960E-02 Markov E=    -120.299067254805     t=     3636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60301 E=    -119.364974968202     steps=   95 RMS= 0.75768E-02 Markov E=    -120.299067254805     t=     3636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60302 E=    -118.950839383165     steps=  127 RMS= 0.49916E-02 Markov E=    -120.299067254805     t=     3636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60303 E=    -119.685051606388     steps=   91 RMS= 0.72807E-02 Markov E=    -120.299067254805     t=     3636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60304 E=    -119.541231105984     steps=  123 RMS= 0.66700E-02 Markov E=    -120.299067254805     t=     3636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60305 E=    -119.746388386421     steps=   93 RMS= 0.76758E-02 Markov E=    -120.299067254805     t=     3636.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60306 E=    -120.610460785054     steps=   99 RMS= 0.61408E-02 Markov E=    -120.299067254805     t=     3636.6
guidesymopt> initial guidesym value for identity orientation=    -19.65139985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17405042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81092132     iterations=    11 aa     -2.14472        -1.09687       -0.871312E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74579103     iterations=    10 aa    -0.102793       -0.417065       -0.278366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69752868     iterations=     7 aa    -0.541075        0.767316E-01    -2.10496    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23537082     iterations=     9 aa     -1.21540        0.139813        -1.98169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89000393     iterations=    10 aa      2.32418        -1.99685       -0.957279E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68311993     iterations=     7 aa     0.348725       -0.551222E-01    0.355767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06013698     iterations=    22 aa     -2.02879        -1.95665        -1.55753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03447967     iterations=    10 aa      2.32601        0.615295        0.716353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06013698     iterations=     9 aa      1.14356        -1.81821       -0.337218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.47786619     iterations=    11 aa    -0.515728         1.26578        0.781132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12763880     iterations=    26 aa      1.16574        0.222623         1.42596    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60824031     iterations=     9 aa     0.608053E-01    0.386068        -2.04441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17405042     iterations=    15 aa     -1.52712        -1.77280       -0.993124E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60824031     iterations=    16 aa     0.184326        0.399375        -2.58805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03447967     iterations=    11 aa    -0.679290        0.518879       -0.361784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03447967     iterations=     9 aa     0.576456E-02    -2.56934        -1.04069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17405042     iterations=    11 aa      1.00514       -0.346530        -2.40440    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68311993     iterations=    15 aa     0.360924        0.799172E-01     1.09694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17405042     iterations=     9 aa    -0.899078E-02    -2.41738        0.586437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.49947221     iterations=    10 aa      1.16729       -0.462776         1.83849    
guidesymopt> BEST orientation guidesym value     -20.23537082     for aa     -1.215400012        0.1398132419        -1.981691322     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6104608     RMS=    0.6140796950E-02
guidesymcheck> mean and sd:         0.5329553960        0.3632597054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.9149909937        1.9149909937       -3.6899207055
guidesymcheck> mean and sd:         0.5209219058        0.3649701602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.1337667277        4.0487577214       -3.6899207055
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60307 E=    -120.670924754476     steps=   57 RMS= 0.56057E-02 Markov E=    -120.610460785054     t=     3636.7
guidesymopt> initial guidesym value for identity orientation=    -19.78796628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23095205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92043994     iterations=    12 aa     -1.29202         1.27289        0.919147    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27084559     iterations=    13 aa     0.983453       -0.281398E-01    -1.83174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76222368     iterations=    11 aa    -0.327061        0.683635E-01    0.826723    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.27084559     iterations=    18 aa     -2.54780        0.433791        -1.04088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23913194     iterations=    18 aa     -1.10770       -0.774524         2.35939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56645399     iterations=     8 aa     0.450720         1.18379       -0.774935    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.29705481     iterations=    20 aa     0.421868       -0.919310       -0.856140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23913194     iterations=     8 aa      2.16939       -0.353407        0.646032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23095205     iterations=    21 aa      1.13797       -0.805284E-01    -1.60280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22576572     iterations=    11 aa    -0.828088       -0.701364       -0.781904E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01016006     iterations=    10 aa     -1.03489        -1.08893         1.54263    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.29705481     iterations=    12 aa     -1.75873        -2.12630         1.46726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27084559     iterations=    15 aa     0.411646        0.734494        0.199210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09003332     iterations=    22 aa     -1.26779        -1.59384       -0.377189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23913194     iterations=    16 aa      2.16052       -0.383678        0.630110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93476860     iterations=     8 aa      1.18263         1.13245        0.876998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27084559     iterations=    17 aa     0.936807        0.105343        -1.57382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66616412     iterations=     6 aa     -1.76626        0.989151        -1.97360    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61114472     iterations=     7 aa     -1.65580       -0.923833         1.06731    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22576572     iterations=    26 aa     -1.01231       -0.440104       -0.603947    
guidesymopt> BEST orientation guidesym value     -20.29705481     for aa     -1.758730179        -2.126298997         1.467256898     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6709248     RMS=    0.5605660172E-02
guidesymcheck> mean and sd:         0.4986975266        0.3289392066 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5175512089        0.3556741330 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.8161430544        3.2527043361       -3.4843876880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60308 E=    -119.057249558301     steps=  120 RMS= 0.54609E-02 Markov E=    -120.670924754476     t=     3636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60309 E=    -119.994550111202     steps=  121 RMS= 0.69752E-02 Markov E=    -120.670924754476     t=     3636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60310 E=    -118.915918072005     steps=   81 RMS= 0.65965E-02 Markov E=    -120.670924754476     t=     3636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60311 E=    -119.446452537263     steps=  107 RMS= 0.64990E-02 Markov E=    -120.670924754476     t=     3637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60312 E=    -119.244599107846     steps=  100 RMS= 0.73578E-02 Markov E=    -120.670924754476     t=     3637.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60313 E=    -120.459762787621     steps=  200 RMS= 0.58864E-02 Markov E=    -120.670924754476     t=     3637.2
guidesymopt> initial guidesym value for identity orientation=    -20.00172907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69550139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52007808     iterations=    13 aa     -2.21302        0.506582        0.555809    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09328061     iterations=     9 aa    -0.440552        -1.53120       -0.750952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61357415     iterations=     9 aa     0.672841        0.591989        0.215151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11612000     iterations=    11 aa     -1.04440        0.599576       -0.644887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11612000     iterations=    10 aa     -1.16618        0.180610        0.131839E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52007808     iterations=    11 aa     0.823236       -0.449710        0.435136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61357415     iterations=    14 aa      2.05130        -2.13789         1.40302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40410012     iterations=    16 aa     0.850805        -2.02265       -0.496882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52007808     iterations=     9 aa     0.349772       -0.896227       -0.857996    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07369920     iterations=    17 aa     -2.12136       -0.637686        -1.08924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11662541     iterations=     7 aa    -0.125258       -0.274327       -0.999451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14085091     iterations=    14 aa      1.46813         1.92785        -1.90328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48832373     iterations=    12 aa      2.13930        0.409938        -1.04566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95901583     iterations=     5 aa     -1.70486       -0.373387E-01    -1.18334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11612000     iterations=     8 aa      1.09406        -1.84920        -1.11086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77325025     iterations=     6 aa    -0.553502       -0.525548E-01    -1.11097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48832373     iterations=     9 aa     -1.41977        0.293130        -2.15032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89290688     iterations=    12 aa    -0.793464        0.890211        -1.66953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12002096     iterations=    15 aa     -1.48433         2.32578        0.400743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11612000     iterations=    13 aa      1.63839        -1.16745       -0.603725    
guidesymopt> BEST orientation guidesym value     -20.69550139     for aa     -1.343689016        -1.891418795        0.5872177371E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4597628     RMS=    0.5886412148E-02
guidesymcheck> mean and sd:         0.4937593799        0.3627061348 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4925991134        0.3528541063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60314 E=    -120.780574829764     steps=  104 RMS= 0.51261E-02 Markov E=    -120.459762787621     t=     3637.3
guidesymopt> initial guidesym value for identity orientation=    -19.94183212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61419608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71952301     iterations=     9 aa     -1.86093        -1.59153        -2.05264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07402353     iterations=     7 aa      1.32506         1.28614        -1.45730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41995943     iterations=     8 aa     -2.29480        0.365685       -0.772823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06225644     iterations=     9 aa      1.27803        -1.39757         1.01971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31611406     iterations=    16 aa     -1.40072         1.05650         2.82986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31611406     iterations=    10 aa      1.28442       -0.453111        -2.02038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07402353     iterations=    13 aa     -2.33341        -1.18635         2.38403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37422580     iterations=     8 aa     -2.35925       -0.221327        0.887078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07402353     iterations=    13 aa    -0.687257         1.48394        0.392376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07171757     iterations=     8 aa      1.89382        0.266273        0.389343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74556453     iterations=    12 aa      1.05823        0.433448        -2.35458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92458230     iterations=     7 aa      1.21296        -1.44334        -2.30706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22919710     iterations=    11 aa     -1.84183         1.62522         1.60768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95692996     iterations=    16 aa     -1.95826         2.54961        0.411392    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61419608     iterations=    18 aa     0.873570        0.156610        -1.33361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37422580     iterations=    11 aa     0.458095       -0.830589       -0.596711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45062801     iterations=    13 aa      2.02461         1.75991         1.44225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11448489     iterations=     9 aa     -1.89707        0.134797        0.884476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11448489     iterations=    12 aa    -0.703667E-01    -1.50687        -1.51865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41995943     iterations=    11 aa     0.978364       -0.574882        -1.99318    
guidesymopt> BEST orientation guidesym value     -20.61419608     for aa     0.1642530725        0.8342113760        0.9218216373     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7805748     RMS=    0.5126142423E-02
guidesymcheck> mean and sd:         0.5044338355        0.3810817862 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758571629        0.3342152994 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60315 E=    -120.356043787618     steps=   82 RMS= 0.69979E-02 Markov E=    -120.780574829764     t=     3637.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60316 E=    -119.199400922272     steps=   74 RMS= 0.73664E-02 Markov E=    -120.780574829764     t=     3637.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60317 E=    -120.079737553800     steps=   99 RMS= 0.75232E-02 Markov E=    -120.780574829764     t=     3637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60318 E=    -120.244947330395     steps=   84 RMS= 0.62774E-02 Markov E=    -120.780574829764     t=     3637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60319 E=    -119.158870556318     steps=  129 RMS= 0.71940E-02 Markov E=    -120.780574829764     t=     3637.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60320 E=    -119.967393129658     steps=   81 RMS= 0.72621E-02 Markov E=    -120.780574829764     t=     3637.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60321 E=    -120.772093055637     steps=   58 RMS= 0.68134E-02 Markov E=    -120.780574829764     t=     3637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60322 E=    -120.430211007009     steps=  135 RMS= 0.44593E-02 Markov E=    -120.780574829764     t=     3637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60323 E=    -120.716839181264     steps=   76 RMS= 0.54687E-02 Markov E=    -120.780574829764     t=     3637.8
guidesymopt> initial guidesym value for identity orientation=    -19.89967772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65518973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03584176     iterations=    11 aa    -0.874757        -1.19993         1.81860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85635631     iterations=    11 aa     0.582091        -1.06815        0.769556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42521564     iterations=    15 aa     -2.04714        -1.80148         1.35100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92058688     iterations=    16 aa      1.68450       -0.883907        -1.82668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35025598     iterations=     8 aa    -0.339177        -2.36144        -1.05412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78403094     iterations=    14 aa      2.44712         1.37853       -0.950680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83308296     iterations=     7 aa      2.46176       -0.588390        0.174651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26828845     iterations=     7 aa     -1.43740        0.141928        -1.94195    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32313664     iterations=    10 aa     0.242683         2.19543        0.878666    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90823693     iterations=    10 aa     -2.19081        -2.22377       -0.823888E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73195736     iterations=     9 aa      2.90128       -0.467611         1.10619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15913056     iterations=     9 aa     -1.52258       -0.212562       -0.798221E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11120516     iterations=    13 aa     -1.06724         2.58159        0.226707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15913056     iterations=    13 aa     0.112063E-01    -2.01801         2.05281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71332016     iterations=    12 aa    -0.456479        0.574475         1.16047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11120516     iterations=    10 aa     -1.52871         2.36980        0.312227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90823693     iterations=     9 aa     -3.06746       -0.727207       -0.862692E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89805514     iterations=     9 aa     0.237862        -1.43521       -0.454496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26828845     iterations=     8 aa     -1.48569         1.80039         1.47969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97608287     iterations=    11 aa     -1.08470         1.02289         1.31946    
guidesymopt> BEST orientation guidesym value     -20.65518973     for aa     -1.083685947        -2.062865301        0.1969910679     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7168392     RMS=    0.5468722880E-02
guidesymcheck> mean and sd:         0.4705389163        0.3375367768 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4960266964        0.3828417923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60324 E=    -119.873742382033     steps=   77 RMS= 0.54745E-02 Markov E=    -120.716839181264     t=     3637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60325 E=    -120.771841525538     steps=   90 RMS= 0.76850E-02 Markov E=    -120.716839181264     t=     3637.9
guidesymopt> initial guidesym value for identity orientation=    -20.02480626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46621755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41712072     iterations=    10 aa     0.695729        0.685875        0.432579    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46227517     iterations=    15 aa    -0.208600        -1.08002        -1.89433    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19616645     iterations=    14 aa     0.985066        -1.80133        -1.43380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20703135     iterations=     8 aa     -1.11124        -1.27726        -1.43062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27603796     iterations=     7 aa    -0.539174        0.608721        0.386296E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27603796     iterations=    24 aa     0.113036        -2.41985       -0.637626    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46227517     iterations=     9 aa    -0.721671         2.15971       -0.564927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31873960     iterations=     9 aa      1.84440        -1.95209        -1.55390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41677418     iterations=     9 aa    -0.795153       -0.354886       -0.784860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93476838     iterations=    19 aa     0.824121E-01    -2.90575       -0.382432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19616645     iterations=    11 aa     -1.03373        -1.09074         1.38157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04902524     iterations=     9 aa     -1.52585       -0.628027       -0.501706    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50328774     iterations=     8 aa      1.08052        -2.36220         1.00735    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19269251     iterations=    11 aa     0.437139E-01   -0.273267       -0.976407E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79332611     iterations=     7 aa    -0.852841        0.191962         2.33141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23445863     iterations=    11 aa      1.50682        0.700766        0.403732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19269251     iterations=     8 aa     0.975444E-01   -0.259985        0.300426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46227517     iterations=     9 aa    -0.611500        -1.09300        -2.45101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98163977     iterations=    12 aa    -0.254349         1.91160         2.36859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19269251     iterations=    12 aa     -2.66643         1.27523        0.326581    
guidesymopt> BEST orientation guidesym value     -20.50328774     for aa      1.080523393        -2.362202688         1.007348559     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7718415     RMS=    0.7685023322E-02
guidesymcheck> mean and sd:         0.4906132691        0.3404696357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5308943305        0.3973908987 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7311021160        2.8699030417       -3.6226063882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60326 E=    -118.969956781420     steps=   66 RMS= 0.75699E-02 Markov E=    -120.771841525538     t=     3638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60327 E=    -120.771276649662     steps=   80 RMS= 0.78354E-02 Markov E=    -120.771841525538     t=     3638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60328 E=    -120.301929387728     steps=   73 RMS= 0.74301E-02 Markov E=    -120.771276649662     t=     3638.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60329 E=    -120.297355947163     steps=   76 RMS= 0.59165E-02 Markov E=    -120.771276649662     t=     3638.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60330 E=    -119.829427501363     steps=   97 RMS= 0.76537E-02 Markov E=    -120.771276649662     t=     3638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60331 E=    -119.138905570986     steps=  171 RMS= 0.75268E-02 Markov E=    -120.771276649662     t=     3638.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60332 E=    -120.771906971370     steps=   62 RMS= 0.61386E-02 Markov E=    -120.771276649662     t=     3638.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60333 E=    -119.866104146874     steps=   60 RMS= 0.63015E-02 Markov E=    -120.771906971370     t=     3638.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60334 E=    -120.157770044898     steps=   93 RMS= 0.70832E-02 Markov E=    -120.771906971370     t=     3638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60335 E=    -120.144410089892     steps=   75 RMS= 0.49730E-02 Markov E=    -120.771906971370     t=     3638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60336 E=    -119.515023092872     steps=   94 RMS= 0.79817E-02 Markov E=    -120.771906971370     t=     3638.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60337 E=    -120.772346095638     steps=   80 RMS= 0.61864E-02 Markov E=    -120.771906971370     t=     3638.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60338 E=    -120.103812593811     steps=   95 RMS= 0.70800E-02 Markov E=    -120.772346095638     t=     3638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60339 E=    -120.198053360716     steps=   63 RMS= 0.70868E-02 Markov E=    -120.772346095638     t=     3638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60340 E=    -119.125647988971     steps=   71 RMS= 0.62741E-02 Markov E=    -120.772346095638     t=     3638.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60341 E=    -119.998925975662     steps=   88 RMS= 0.43464E-02 Markov E=    -120.772346095638     t=     3638.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60342 E=    -120.715888649745     steps=   65 RMS= 0.66333E-02 Markov E=    -120.772346095638     t=     3638.8
guidesymopt> initial guidesym value for identity orientation=    -19.94294740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34465525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18801658     iterations=    14 aa     0.500916        -1.25231         1.59872    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47704993     iterations=    11 aa     0.300897        0.781386        0.576972    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35193579     iterations=     8 aa      1.91347         1.97725         1.51080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21724521     iterations=    12 aa     -1.98530       -0.760566         1.36607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35193579     iterations=    11 aa    -0.741000        0.678003        0.462648E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27664053     iterations=     9 aa     -1.03891         1.15827        -2.69085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42421036     iterations=    24 aa     -1.77875         1.33153        0.107672    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34524719     iterations=     7 aa      1.02224       -0.349832        -1.60302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73636434     iterations=     8 aa      2.72389       -0.367993         1.17013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32643963     iterations=    11 aa      2.38050        -1.25833        -1.20688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18801658     iterations=    10 aa     -1.50367        0.624792        -2.39507    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17513249     iterations=    15 aa      1.66018       -0.231268       -0.455547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34465525     iterations=    11 aa     -1.51321        -1.35335       -0.113121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15650202     iterations=     9 aa     -1.02316         1.02518        -1.21778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42421036     iterations=    11 aa     -1.76710        -2.27262         1.42502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08464174     iterations=    12 aa    -0.425576        -3.38175        0.163767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42421036     iterations=    10 aa     0.616699         2.41359        -1.09136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21724521     iterations=     9 aa    -0.556702         1.86579       -0.827127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21724521     iterations=    12 aa     -1.47027         1.14082        0.197620E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97642802     iterations=    12 aa      2.42535        0.603910        -1.61540    
guidesymopt> BEST orientation guidesym value     -20.47704993     for aa     0.3008966038        0.7813860632        0.5769724688     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7158886     RMS=    0.6633298254E-02
guidesymcheck> mean and sd:         0.5321420800        0.4172176502 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4899253998        0.3463621287 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60343 E=    -119.727428242937     steps=   98 RMS= 0.79660E-02 Markov E=    -120.715888649745     t=     3638.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60344 E=    -120.693595655804     steps=   99 RMS= 0.59742E-02 Markov E=    -120.715888649745     t=     3638.9
guidesymopt> initial guidesym value for identity orientation=    -19.94780586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33221682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53550611     iterations=    10 aa      2.28651         1.84923        -1.43392    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96885732     iterations=     9 aa      1.45308         1.58186        -1.03657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09426032     iterations=    11 aa      1.79925         1.37498         1.17573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04247026     iterations=     9 aa     -1.52186         2.44373        0.156757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22228306     iterations=    12 aa     -2.23188       -0.572581         2.27660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80939486     iterations=    16 aa    -0.893545E-01     1.42227        0.553448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80528111     iterations=     5 aa    -0.105058        0.313870        -1.52273    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48797273     iterations=     9 aa     -1.79890        -1.45566       -0.224888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28751069     iterations=    20 aa    -0.668077        0.753598       -0.138508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28132105     iterations=    14 aa     -1.52118         2.31962        -1.43929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80161062     iterations=     7 aa    -0.192251         1.80296         2.10051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92262310     iterations=     9 aa     0.395964       -0.834364        -2.94982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97832087     iterations=    11 aa     0.531420E-01   -0.468683E-01   -0.363611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25390762     iterations=    10 aa     -1.76962        -1.59233         1.75029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80161062     iterations=    11 aa      1.33015        0.422891       -0.643586E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48797273     iterations=    21 aa     -2.30845       -0.627104       -0.632010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24304309     iterations=     8 aa    -0.247200       -0.866294        0.801739    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53550611     iterations=    15 aa     -1.73047         1.40092        0.687205E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25423027     iterations=     7 aa      1.55102         1.27815       -0.439893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48797273     iterations=    10 aa      2.49077        -1.58128         1.30681    
guidesymopt> BEST orientation guidesym value     -20.53550611     for aa      2.286512142         1.849234421        -1.433917767     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6935957     RMS=    0.5974163167E-02
guidesymcheck> mean and sd:         0.4538553739        0.3155567064 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4571088026        0.3288917803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4846284001        2.2867933774       -3.1949097378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60345 E=    -120.274941776817     steps=   81 RMS= 0.58655E-02 Markov E=    -120.693595655804     t=     3639.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60346 E=    -119.430430726462     steps=   74 RMS= 0.68408E-02 Markov E=    -120.693595655804     t=     3639.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60347 E=    -119.823709865467     steps=   86 RMS= 0.65926E-02 Markov E=    -120.693595655804     t=     3639.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60348 E=    -119.488654379174     steps=   79 RMS= 0.67037E-02 Markov E=    -120.693595655804     t=     3639.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60349 E=    -120.449152294876     steps=   78 RMS= 0.77890E-02 Markov E=    -120.693595655804     t=     3639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60350 E=    -120.026849292716     steps=  112 RMS= 0.73541E-02 Markov E=    -120.693595655804     t=     3639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60351 E=    -120.583942717182     steps=  218 RMS= 0.77401E-02 Markov E=    -120.693595655804     t=     3639.4
guidesymopt> initial guidesym value for identity orientation=    -20.08157248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19548220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74620696     iterations=     8 aa    -0.557996E-01     1.08441        -1.35045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97229381     iterations=     6 aa      1.88911       -0.534059       -0.934363    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54939875     iterations=    15 aa     0.780874        -1.20114         2.38391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43630683     iterations=     8 aa    -0.725792         2.43942         1.00010    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49046937     iterations=     9 aa     0.626843         1.95082        0.339976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99480925     iterations=    10 aa    -0.542561        -2.78687        0.482186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29001436     iterations=     8 aa    -0.714457        -2.46670        -1.94804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27695566     iterations=    14 aa    -0.121006         2.29578         2.01326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90188306     iterations=     9 aa    -0.303320        -1.74405       -0.769362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28466720     iterations=    18 aa     0.863222       -0.524107        -1.98651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15049533     iterations=    15 aa     -1.00165         1.71125        0.568979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35456359     iterations=    18 aa    -0.146681        -2.27658        -1.44389    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74620696     iterations=    12 aa    -0.986840        0.302252        0.876979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19548220     iterations=    12 aa      1.91909         2.55778       -0.186653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54939875     iterations=    18 aa    -0.740681       -0.762329        0.252659E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29001436     iterations=     7 aa     0.253479         1.81431        -2.40263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18552900     iterations=     8 aa     -2.10740        0.497979         1.94223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19548220     iterations=     8 aa     0.236152E-01   -0.174341        -2.55201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54939875     iterations=    10 aa      1.04528         1.81507        0.319467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36245047     iterations=    11 aa     0.665668        -2.38868         1.22530    
guidesymopt> BEST orientation guidesym value     -20.74620696     for aa    -0.5579955210E-01     1.084409281        -1.350452152     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5839427     RMS=    0.7740120054E-02
guidesymcheck> mean and sd:         0.4286106186        0.3035672471 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.3615326378        1.3615326378       -3.8368640990
      42        1.4406330422        1.4406330422       -3.7383129422
guidesymcheck> suggest replacing atom       42 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60352 E=     -119.3476960825 steps=   64 RMS= 0.79684E-02                               t=     3639.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60353 E=     -119.8639139735 steps=   75 RMS= 0.62467E-02                               t=     3639.5
guidesymcheck> mean and sd:         0.4371017975        0.3191553262 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.3962726653        2.1081968561       -3.1774385893
      51        1.5596620567        2.5244161405       -3.1617765921
guidesymcheck> suggest replacing atom       51 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60354 E=     -120.3515752718 steps=  114 RMS= 0.65141E-02                               t=     3639.5
guidesymcheck> suggest replacing atom       59 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60355 E=     -119.8735475404 steps=   70 RMS= 0.57033E-02                               t=     3639.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60356 E=    -119.781639427790     steps=   99 RMS= 0.75996E-02 Markov E=    -120.583942717182     t=     3639.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60357 E=    -120.213108399221     steps=  116 RMS= 0.70386E-02 Markov E=    -120.583942717182     t=     3639.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60358 E=    -120.125209968960     steps=   96 RMS= 0.67106E-02 Markov E=    -120.583942717182     t=     3639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60359 E=    -120.102532961745     steps=   68 RMS= 0.70259E-02 Markov E=    -120.583942717182     t=     3639.8
guidesymopt> initial guidesym value for identity orientation=    -20.27244748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78186122    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80499050     iterations=    15 aa     0.136072         1.09579        -1.64243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32187425     iterations=    16 aa    -0.136360        0.137831         1.72818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39665277     iterations=     9 aa     0.376832         2.01587         2.09489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38895043     iterations=    10 aa    -0.334286         1.04810         2.50904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38895043     iterations=    10 aa     -1.70196         2.22467        -1.18942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79365362     iterations=    17 aa     0.115798         2.09737        0.681173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32187425     iterations=     9 aa     0.745058E-01    0.157471       -0.709314    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80499050     iterations=    17 aa     0.626560         1.10912        -2.32321    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78186122     iterations=    11 aa     -2.20158       -0.974682E-01    0.815443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43367491     iterations=    11 aa     0.121047       -0.298490E-01    0.613044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39665277     iterations=     8 aa     -1.59080        0.210897       -0.144979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25235895     iterations=     6 aa     0.636094        -1.14140         1.28239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78186122     iterations=    15 aa    -0.975725E-01     2.27259        -1.01491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79365362     iterations=     8 aa      1.79399         1.04268       -0.548558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78186122     iterations=    10 aa     -1.58459         1.36650       -0.762597E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43367491     iterations=    12 aa     0.129786        0.745338E-01     2.13677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39958876     iterations=     8 aa    -0.326489         1.33717         2.46322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25235895     iterations=    11 aa     -1.28454         1.69262         1.12362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79365362     iterations=    16 aa    -0.542275         2.13601         1.03105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25235895     iterations=     9 aa     -1.52074       -0.149297        -2.10764    
guidesymopt> BEST orientation guidesym value     -20.80499050     for aa     0.6265603840         1.109120638        -2.323205914     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1025330     RMS=    0.7025881484E-02
guidesymcheck> mean and sd:         0.4457196875        0.2796915155 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4797460749        0.3626667760 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5941790204        2.0126505509       -3.2944361531
       8        1.6061217796        2.3484317625       -3.5825228217
guidesymcheck> suggest replacing atom        8 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60360 E=     -119.1229522799 steps=   81 RMS= 0.70294E-02                               t=     3639.9
guidesymcheck> suggest replacing atom       63 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60361 E=     -120.0808432840 steps=   82 RMS= 0.66367E-02                               t=     3639.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60362 E=    -119.412894414250     steps=  114 RMS= 0.52735E-02 Markov E=    -120.102532961745     t=     3640.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60363 E=    -119.328509086471     steps=  163 RMS= 0.53895E-02 Markov E=    -120.102532961745     t=     3640.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60364 E=    -119.581163990920     steps=  103 RMS= 0.67151E-02 Markov E=    -120.102532961745     t=     3640.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60365 E=    -119.984322442262     steps=   65 RMS= 0.71446E-02 Markov E=    -120.102532961745     t=     3640.2
guidesymopt> initial guidesym value for identity orientation=    -20.34001159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91367778    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84305927     iterations=    16 aa     0.579902        -1.04545       -0.816382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84305927     iterations=    12 aa     -1.94613        0.510174        0.445213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67063238     iterations=    14 aa     0.779027        -2.24054         1.13404    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91367778     iterations=    14 aa     0.418893        -1.15998         1.84240    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91367778     iterations=     9 aa    -0.452904       -0.949013        0.433349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67063238     iterations=    16 aa      1.20715       -0.814764        -2.59167    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91367778     iterations=    10 aa      2.32404       -0.272169        -1.13275    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84305927     iterations=     9 aa     -1.57585         1.20681       -0.668640E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79199834     iterations=    14 aa      1.14429        -1.85008       -0.256073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34673199     iterations=    14 aa     0.218935        0.880324        0.530649E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58918767     iterations=    12 aa      1.49587        -1.02811         1.26039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60935317     iterations=    14 aa    -0.508696E-01   -0.928497        -1.44816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58593727     iterations=    17 aa     0.445297        -1.98166         2.36566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73942446     iterations=    11 aa    -0.821913        -1.04108         3.10953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21024099     iterations=    18 aa    -0.364754        0.397887         1.50944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84305927     iterations=     8 aa    -0.392910        -1.41846        -2.13024    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91367778     iterations=     8 aa     0.154256         2.18126        0.722808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79199834     iterations=     7 aa     0.263538         1.11955        -1.82959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80059667     iterations=    26 aa    -0.209135E-01     1.05778        -1.61365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43199066     iterations=    10 aa      1.46719         2.35264        0.228889    
guidesymopt> BEST orientation guidesym value     -20.91367778     for aa    -0.4529040362       -0.9490130132        0.4333487683     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9843224     RMS=    0.7144555239E-02
guidesymcheck> mean and sd:         0.4664039637        0.3119955516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4850580939        0.3341086742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5572950557        1.9495696569       -3.1785451457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60366 E=    -119.884569683677     steps=  166 RMS= 0.70024E-02 Markov E=    -119.984322442262     t=     3640.3
guidesymopt> initial guidesym value for identity orientation=    -20.26015585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08367899    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12688103     iterations=    11 aa      1.71221        -2.52121        -1.61443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51841074     iterations=    14 aa     -1.81101         1.88924        -1.12455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81815659     iterations=    15 aa     0.727247         1.59635         2.81436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88159757     iterations=    16 aa     -1.34496         1.70620       -0.166868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47797648     iterations=    17 aa     0.797845        -1.35097        0.517698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08367899     iterations=    18 aa    -0.999851        -2.38863        -1.23861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96612624     iterations=    18 aa     -1.72060        0.988594        0.248067    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12688103     iterations=    10 aa      2.36329       -0.845693        -1.33328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63183764     iterations=     7 aa     -1.53273       -0.155604E-01   -0.166787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08367899     iterations=    12 aa      2.27507         1.08298         1.15215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43819166     iterations=    12 aa      1.94365         1.99879        0.387925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78326197     iterations=    10 aa      1.14188       -0.297817        -2.03484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56138711     iterations=    10 aa    -0.975997        -1.92912        0.680626    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12688103     iterations=     8 aa    -0.110280        -1.06154         1.00180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08367899     iterations=    12 aa     -2.01686        -2.04308        -1.43601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08367899     iterations=    10 aa    -0.167596        0.991318        -1.29215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96612624     iterations=    14 aa      1.23257       -0.106789         1.09950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96612624     iterations=     9 aa     0.491957        -1.09412       -0.768471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96612624     iterations=     8 aa      1.21800       -0.155538         1.02908    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12688103     iterations=     8 aa    -0.919638       -0.498516       -0.763275    
guidesymopt> BEST orientation guidesym value     -21.12688103     for aa      2.363285951       -0.8456930642        -1.333277143     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8845697     RMS=    0.7002391687E-02
guidesymcheck> mean and sd:         0.4352771131        0.3176549006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7091283378        1.7091283378       -3.4779521102
guidesymcheck> mean and sd:         0.4201009828        0.2943903834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4681347816        1.5936739512       -3.3357324891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60367 E=    -119.884544195214     steps=   60 RMS= 0.79142E-02 Markov E=    -119.884569683677     t=     3640.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60368 E=    -119.453921442025     steps=   99 RMS= 0.77682E-02 Markov E=    -119.884544195214     t=     3640.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60369 E=    -119.172601983735     steps=   82 RMS= 0.76164E-02 Markov E=    -119.884544195214     t=     3640.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60370 E=    -118.956053116860     steps=  130 RMS= 0.54234E-02 Markov E=    -119.884544195214     t=     3640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60371 E=    -119.890989952333     steps=   82 RMS= 0.52673E-02 Markov E=    -119.884544195214     t=     3640.6
guidesymopt> initial guidesym value for identity orientation=    -20.31142722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55089501    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15839619     iterations=     7 aa    -0.992159        0.699221E-01     1.19473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54709836     iterations=    12 aa     -1.44146         2.42204        0.474705    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73991281     iterations=     9 aa     -2.14960        0.870671E-01    -2.52855    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15839619     iterations=    12 aa    -0.618075        0.699053       -0.239088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46641961     iterations=     8 aa      1.36042        0.525206        0.579935E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01330781     iterations=    22 aa    -0.335491        -1.34129        -1.92265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01330781     iterations=    16 aa    -0.746067         1.91451       -0.620661    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17323928     iterations=     9 aa    -0.167244        -1.00019        0.966693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01330781     iterations=    31 aa     0.758099       -0.859261       -0.244973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54709836     iterations=    14 aa     0.391236       -0.377425         2.21211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34557401     iterations=    11 aa     -1.13479        0.510806       -0.802207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70255188     iterations=    16 aa     0.647720        -1.97586        -1.96421    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17323928     iterations=     8 aa     -1.16711        0.518672        -2.33054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91075668     iterations=     9 aa     0.150213         1.14867         1.10783    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17323928     iterations=    20 aa    -0.598055       -0.764915        0.533858E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54709836     iterations=    13 aa     -1.92012         2.13918        0.555419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01330781     iterations=    11 aa     0.123117        -1.24306        -1.34169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.15839619     iterations=    10 aa    -0.940566        0.220933        0.900608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70255188     iterations=    19 aa    -0.749930        -1.61013         1.57059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01176590     iterations=    17 aa     0.549736       -0.810260       -0.463392    
guidesymopt> BEST orientation guidesym value     -21.17323928     for aa     -1.167114017        0.5186723546        -2.330537656     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8909900     RMS=    0.5267281308E-02
guidesymcheck> mean and sd:         0.4234939495        0.2953248367 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4121250751        1.4121250751       -3.5550841547
guidesymcheck> mean and sd:         0.4283582579        0.2947755020 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60372 E=    -119.656540628114     steps=   73 RMS= 0.45119E-02 Markov E=    -119.890989952333     t=     3640.7
guidesymopt> initial guidesym value for identity orientation=    -20.28893776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26257492    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69031385     iterations=    14 aa      1.63338       -0.229733       -0.359549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20124728     iterations=     8 aa    -0.443196         2.28219        0.114332    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20098111     iterations=     6 aa    -0.803085       -0.576414        -2.37527    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63475553     iterations=     8 aa     0.704870        0.384083E-01     1.12556    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26257492     iterations=    11 aa    -0.227238E-01    -1.01675         1.22982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81943399     iterations=     9 aa     0.978555       -0.703888        0.571183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01405937     iterations=    11 aa    -0.414708E-01    -1.08337        -1.58695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94680108     iterations=    15 aa     0.507353        0.818193        0.421782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01405937     iterations=    12 aa    -0.162069        -1.10790        -1.77768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56244402     iterations=    12 aa     0.215506         3.01805        0.191439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94680108     iterations=    13 aa     -1.79596        -1.25958       -0.198110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64658841     iterations=     9 aa     -1.46755       -0.262815        0.329690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94680108     iterations=    10 aa     0.725729        0.622002       -0.144877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09038164     iterations=    14 aa     0.539340        -2.25935       -0.732165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94344769     iterations=    14 aa    -0.971722E-01    -1.27237        -1.62478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81110666     iterations=    12 aa    -0.952826        -1.46912         2.37536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94680108     iterations=    14 aa     0.804750        0.525961       -0.384102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56244402     iterations=    11 aa    -0.442124         3.02104        0.224798    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.26257492     iterations=     9 aa     0.185044         2.27122        0.669085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27753366     iterations=     7 aa    -0.634126        -1.24518         1.94432    
guidesymopt> BEST orientation guidesym value     -21.26257492     for aa    -0.2272380731E-01    -1.016750507         1.229822727     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6565406     RMS=    0.4511900026E-02
guidesymcheck> mean and sd:         0.4081202240        0.2681283951 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4273583182        0.2998309917 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60373 E=    -119.839842521036     steps=  138 RMS= 0.79465E-02 Markov E=    -119.656540628114     t=     3640.8
guidesymopt> initial guidesym value for identity orientation=    -20.23474300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87685971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48017923     iterations=     7 aa    -0.346772E-01   -0.174815         2.01357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52913085     iterations=     9 aa    -0.557861        -3.05899        0.279948    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81154802     iterations=    15 aa      1.29994        -2.01098         1.38558    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97363424     iterations=    14 aa    -0.577331E-01   -0.950177         1.13269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81229127     iterations=    17 aa     -1.05362        0.287969         1.02252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28512575     iterations=    11 aa     0.886188        -1.55622        0.118262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31919675     iterations=     8 aa     0.395827        -1.53057        0.558705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69207420     iterations=    30 aa    -0.281806        -2.24596        0.536062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63088319     iterations=     8 aa      1.74266        -1.62448       -0.126814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81229127     iterations=     9 aa    -0.210938         1.06755       -0.983920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81154802     iterations=    11 aa     0.660768        0.889689       -0.723577E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77584494     iterations=    19 aa      1.17897       -0.486738        -2.14845    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97363424     iterations=    18 aa     0.426438E-01   -0.972492         1.32488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50381213     iterations=    10 aa     -2.44997       -0.338031         2.11453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81229127     iterations=    17 aa     -1.21629       -0.351219         1.98504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58252051     iterations=     7 aa    -0.768383         1.04522       -0.830083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52621808     iterations=    11 aa     -2.52661        -1.30754        -1.22085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85819181     iterations=    17 aa     -2.00353        0.740683        0.329820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87685971     iterations=    10 aa     -2.28739       -0.761607         1.19398    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97363424     iterations=    17 aa     -1.88548         1.97219         1.30100    
guidesymopt> BEST orientation guidesym value     -20.97363424     for aa     -1.885481585         1.972194240         1.301000391     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8398425     RMS=    0.7946512349E-02
guidesymcheck> mean and sd:         0.4526277072        0.3256025304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5486086553        1.5486086553       -3.5154888805
guidesymcheck> mean and sd:         0.4384232770        0.2847438618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60374 E=    -120.095181698358     steps=  110 RMS= 0.79878E-02 Markov E=    -119.839842521036     t=     3640.9
guidesymopt> initial guidesym value for identity orientation=    -20.22097964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54572823    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62080904     iterations=    10 aa      2.19518        -1.65432         1.77024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30344961     iterations=     9 aa      1.55292       -0.537723         1.89613    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12668327     iterations=     8 aa     -1.32502         2.18452         1.13767    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12668327     iterations=    15 aa    -0.286419       -0.869288        0.563533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19446200     iterations=     8 aa     -1.26277         1.40466         1.31913    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12668327     iterations=    11 aa      2.36261        0.340517       -0.834639    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.12668327     iterations=     8 aa      2.36597        0.329516       -0.839064    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.12668327     iterations=    22 aa    -0.292868       -0.866435        0.549277    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12668327     iterations=    12 aa    -0.976366       -0.176205        -1.42760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54572823     iterations=     9 aa     0.559579E-01   -0.172575         2.67803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21632910     iterations=     9 aa     -2.32312       -0.729794         1.86541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30344961     iterations=    16 aa     0.105387         1.79876       -0.191143    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12668327     iterations=    14 aa     0.795188       -0.915487         2.43504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54286651     iterations=     8 aa     -1.04203        -1.00551         2.29439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53241032     iterations=    17 aa     0.770517        -2.21533         1.05040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43008573     iterations=     8 aa      1.64565        -1.03205       -0.850678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53241032     iterations=    21 aa      1.45155        -2.03660         1.30101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43008573     iterations=    11 aa    -0.763196        -1.27345         1.62782    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12668327     iterations=    21 aa      2.41125        -1.27092        -1.30801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58774045     iterations=     9 aa    -0.704055         2.12521       -0.480487    
guidesymopt> BEST orientation guidesym value     -21.12668327     for aa    -0.9763663792       -0.1762048942        -1.427596758     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.0951817     RMS=    0.7987834838E-02
guidesymcheck> mean and sd:         0.3830163862        0.2696926075 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3952144694        0.2855796864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60375 E=    -119.870075654400     steps=   72 RMS= 0.78940E-02 Markov E=    -120.095181698358     t=     3641.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60376 E=    -119.430502905632     steps=   91 RMS= 0.76888E-02 Markov E=    -120.095181698358     t=     3641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60377 E=    -120.096265032929     steps=   78 RMS= 0.65439E-02 Markov E=    -120.095181698358     t=     3641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60378 E=    -120.374558474346     steps=  141 RMS= 0.78294E-02 Markov E=    -120.096265032929     t=     3641.2
guidesymopt> initial guidesym value for identity orientation=    -20.07229780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78472003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68555018     iterations=     7 aa      2.44571       -0.130457        0.601694    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78472003     iterations=     6 aa     0.891771       -0.859967         2.56555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68116205     iterations=     8 aa     0.687360       -0.594387         2.73500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68555018     iterations=     9 aa      2.46568        0.938731E-02    0.651142    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78472003     iterations=    12 aa      1.98766        -2.31546        -1.40670    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91971563     iterations=    12 aa     -1.71204         1.24439        0.106195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78472003     iterations=    19 aa    -0.867645       -0.355730        -1.07285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65845148     iterations=    13 aa    -0.347612         1.06373         1.89935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16944538     iterations=    10 aa     0.124458       -0.265389E-01   -0.712285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68555018     iterations=    13 aa    -0.489723        0.613839       -0.386225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65845148     iterations=    14 aa    -0.654121         1.04355         2.32513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47552667     iterations=    10 aa      1.33877       -0.225595        0.867809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68555018     iterations=    11 aa    -0.115147        0.845112        -1.40140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64855556     iterations=     9 aa     -2.48959       -0.262438E-01    -1.42948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68555018     iterations=    13 aa      2.33778       -0.567491        0.435194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94233297     iterations=    16 aa     0.702026         1.53610        -1.84021    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78472003     iterations=    18 aa      2.46624       -0.886761E-02   -0.969038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29402938     iterations=    11 aa    -0.487245         1.73968        -1.81002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54507926     iterations=    12 aa      2.97216       -0.406081       -0.120402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65845148     iterations=     8 aa      1.41288        -2.18506         1.27295    
guidesymopt> BEST orientation guidesym value     -20.91971563     for aa     -1.712040935         1.244394275        0.1061954869     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3745585     RMS=    0.7829436635E-02
guidesymcheck> mean and sd:         0.4440619497        0.3169213832 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4739045688        0.3622806331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6757527306        2.1726574884       -2.6935771420
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60379 E=    -118.888756246337     steps=  151 RMS= 0.62089E-02 Markov E=    -120.374558474346     t=     3641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60380 E=    -118.984889675133     steps=   97 RMS= 0.62174E-02 Markov E=    -120.374558474346     t=     3641.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60381 E=    -119.472964740769     steps=   87 RMS= 0.79069E-02 Markov E=    -120.374558474346     t=     3641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60382 E=    -119.903167720703     steps=  123 RMS= 0.77093E-02 Markov E=    -120.374558474346     t=     3641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60383 E=    -118.699783890511     steps=   70 RMS= 0.65523E-02 Markov E=    -120.374558474346     t=     3641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60384 E=    -119.588131050344     steps=  136 RMS= 0.65422E-02 Markov E=    -120.374558474346     t=     3641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60385 E=    -120.376370630104     steps=   65 RMS= 0.73619E-02 Markov E=    -120.374558474346     t=     3641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60386 E=    -120.239766149309     steps=  107 RMS= 0.62209E-02 Markov E=    -120.376370630104     t=     3641.7
guidesymopt> initial guidesym value for identity orientation=    -20.14429773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87356979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31776542     iterations=    12 aa     -1.10172         1.54514        0.673442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87356979     iterations=     9 aa     0.726260         1.16388        -2.66105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47385301     iterations=     8 aa      2.85849       -0.564496E-01    0.591699    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02698836     iterations=    16 aa     0.155470        -1.13983        -1.33945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17944526     iterations=     4 aa     -2.98112        0.671342       -0.409632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40889252     iterations=    12 aa      1.64056       -0.584410       -0.673284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32559505     iterations=    12 aa      1.34252         1.79205        -1.01606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41460339     iterations=     9 aa     -1.10186         1.13014        -1.29431    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87356979     iterations=    12 aa    -0.506466        0.828560       -0.703203    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39697059     iterations=    15 aa      3.20962       -0.856512E-01   -0.266113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75152321     iterations=     8 aa     0.663723E-01   -0.917512         1.26879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75152321     iterations=    10 aa      1.24234         1.92069        0.337861E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75152321     iterations=    10 aa    -0.199006         2.38436        0.693180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75152321     iterations=    16 aa      2.48575        -1.13604        -1.22449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43086822     iterations=     9 aa      2.10300        0.333621E-01     1.76020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47385301     iterations=    12 aa    -0.528998        -2.69992       -0.406806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35269689     iterations=     9 aa    -0.623324         1.35102         1.03428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23566934     iterations=     8 aa      1.91572        -1.43952        -1.29434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31776542     iterations=    16 aa    -0.974890        -1.07760        -1.46103    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02698836     iterations=    24 aa     -1.10330         1.80077       -0.400059    
guidesymopt> BEST orientation guidesym value     -21.02698836     for aa     0.1554700598        -1.139832185        -1.339445687     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2397661     RMS=    0.6220917195E-02
guidesymcheck> mean and sd:         0.4490882719        0.3613629090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.6589874825        1.6589874825       -2.7592752959
      13        1.7614097571        1.7614097571       -3.6902735010
guidesymcheck> suggest replacing atom       13 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60387 E=     -119.8369646126 steps=   99 RMS= 0.72936E-02                               t=     3641.8
guidesymcheck> suggest replacing atom        5 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60388 E=     -120.2518284791 steps=   56 RMS= 0.60708E-02                               t=     3641.8
guidesymcheck> mean and sd:         0.4334052507        0.3194170781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.2397661     to     -120.2518285    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60389 E=    -120.024490238652     steps=   84 RMS= 0.61241E-02 Markov E=    -120.251828479099     t=     3641.9
guidesymopt> initial guidesym value for identity orientation=    -20.12461350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05360254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77348552     iterations=    13 aa     -1.28647         1.03351         2.88623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77348552     iterations=    14 aa    -0.475748        -2.12820        0.660947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42245931     iterations=    12 aa     0.747910E-01    -2.54257        -2.06288    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05360254     iterations=     8 aa     -1.96743        0.762596        0.375643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82184759     iterations=    12 aa      2.16666       -0.955777        0.280599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25019355     iterations=     7 aa     0.704157        -1.85710       -0.918888E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22988928     iterations=    12 aa     -2.55367       -0.344444        -1.45603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77348552     iterations=    11 aa    -0.143147         1.16741         1.62571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38329353     iterations=    11 aa      1.01043         1.07072        -1.49702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67455679     iterations=    13 aa    -0.353288E-01     2.33031        0.549049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77348552     iterations=    15 aa    -0.570139        -2.09283        0.608699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77348552     iterations=    17 aa     0.982121E-01     1.11044         1.25394    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82184759     iterations=    18 aa     0.748468E-01    0.913970        -1.78550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33121336     iterations=     8 aa     0.392738E-01    0.267508        -2.73770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42245931     iterations=    14 aa     0.452494        -2.02319         2.53293    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05360254     iterations=    16 aa     0.183731        -1.12986        -1.31049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77348552     iterations=    11 aa      1.00994        0.347553       -0.829268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46691754     iterations=    11 aa     0.220766       -0.260598E-01     2.04873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33121336     iterations=    11 aa     0.935064E-01    0.283467        -3.08067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82184759     iterations=    13 aa     -2.84082        -1.47922        -1.23824    
guidesymopt> BEST orientation guidesym value     -21.05360254     for aa     0.7510691499         2.322914064        -1.325040315     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2518285     RMS=    0.6124107631E-02
guidesymcheck> mean and sd:         0.4250980606        0.3145264366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4647529313        1.4647529313       -3.7370130111
guidesymcheck> mean and sd:         0.4442130952        0.3187334860 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60390 E=    -120.117477501892     steps=   72 RMS= 0.79008E-02 Markov E=    -120.251828479099     t=     3642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60391 E=    -120.251427743437     steps=   56 RMS= 0.77163E-02 Markov E=    -120.251828479099     t=     3642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60392 E=    -120.085820016308     steps=   52 RMS= 0.72651E-02 Markov E=    -120.251427743437     t=     3642.0
guidesymopt> initial guidesym value for identity orientation=    -20.12878642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16775954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80048861     iterations=    15 aa    -0.247709        0.846644       -0.999971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24561592     iterations=     6 aa    -0.153760        -1.47891        0.466968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80048861     iterations=    11 aa    -0.780813E-01    0.915741        -1.37114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35895301     iterations=     6 aa    -0.171960       -0.496622        -3.06371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80048861     iterations=    12 aa    -0.929761       -0.734598         2.61360    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16775954     iterations=    21 aa      1.08307        0.859366         2.43417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44876761     iterations=    17 aa      1.08834         1.58354         1.53901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67770537     iterations=    15 aa    -0.673919        0.465190E-01    0.661266    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16775954     iterations=    11 aa     0.568189       -0.858115       -0.514121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46185399     iterations=     8 aa      1.35215       -0.939573        -1.15033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71343614     iterations=     9 aa     -1.09736        0.103708        -2.12833    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68286494     iterations=    11 aa     -1.49268        -1.55449       -0.193351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36904557     iterations=    22 aa    -0.919600         1.04921        0.957085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31432389     iterations=     8 aa     0.661355       -0.788657        -1.53940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46185399     iterations=    13 aa      1.41040       -0.789003        -1.00199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28992475     iterations=    12 aa      2.27628       -0.144466E-01    -1.87162    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16775954     iterations=     8 aa    -0.483464         2.16898       -0.746822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31432389     iterations=    11 aa     0.651715       -0.802387        -1.56781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78080218     iterations=    21 aa     -1.94901       -0.876248       -0.364079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37127267     iterations=     7 aa     0.298233         1.37349       -0.576869    
guidesymopt> BEST orientation guidesym value     -21.16775954     for aa     0.5681894594       -0.8581146417       -0.5141206784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0858200     RMS=    0.7265075042E-02
guidesymcheck> mean and sd:         0.4424168115        0.3251339568 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4325178100        0.3307131572 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.4701990902        2.7717332595       -3.8395937710
      35        1.4888815940        1.9837179485       -3.8575075204
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60393 E=     -118.9195249019 steps=   63 RMS= 0.74463E-02                               t=     3642.1
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60394 E=     -118.9410181851 steps=   77 RMS= 0.60962E-02                               t=     3642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60395 E=    -119.055568477974     steps=  140 RMS= 0.73471E-02 Markov E=    -120.085820016308     t=     3642.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60396 E=    -120.312596403777     steps=   61 RMS= 0.71079E-02 Markov E=    -120.085820016308     t=     3642.3
guidesymopt> initial guidesym value for identity orientation=    -20.06566346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69286043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63961898     iterations=     7 aa      2.26650        0.570071       -0.431302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67310289     iterations=    10 aa     -1.95104        -1.12440         1.55780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29263184     iterations=     9 aa    -0.531184        -1.69385       -0.655941    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90981236     iterations=    18 aa      1.14136        0.443087         1.81278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69286043     iterations=     7 aa    -0.334107         2.30107        0.692277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74848432     iterations=    19 aa     0.335596         1.06364        -2.12388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75993111     iterations=    11 aa     0.731864        0.644599        0.928106E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09944620     iterations=     9 aa     -1.30515       -0.407313       -0.310503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51243540     iterations=     8 aa      1.85538         1.76354       -0.202707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74848432     iterations=    22 aa      2.37093        0.751706         1.02315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40764474     iterations=    20 aa    -0.545241E-01    -2.39601        -2.39292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02759368     iterations=     6 aa     0.934686         1.06931        -1.98181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75993111     iterations=    10 aa     -2.03914       -0.791324       -0.344248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75993111     iterations=    15 aa     0.587142        0.791216        0.479204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02759368     iterations=     8 aa     -1.23613        0.375922         1.48245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75993111     iterations=    16 aa      3.25285       -0.944047         1.46472    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90981236     iterations=    13 aa    -0.492628        -1.27278        -2.29300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75993111     iterations=    15 aa    -0.156093E-01    -2.35247        0.971057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32196657     iterations=     9 aa    -0.168643        0.814842E-01   -0.726714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21489563     iterations=     9 aa     0.441279        0.962476         2.00306    
guidesymopt> BEST orientation guidesym value     -20.90981236     for aa      1.141355883        0.4430867394         1.812775276     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3125964     RMS=    0.7107906030E-02
guidesymcheck> mean and sd:         0.4588053107        0.3136148869 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4537025260        0.3219482136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5582409141        1.9074685054       -2.7922450459
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60397 E=    -119.738321437145     steps=   96 RMS= 0.46960E-02 Markov E=    -120.312596403777     t=     3642.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60398 E=    -120.337459579989     steps=   66 RMS= 0.71880E-02 Markov E=    -120.312596403777     t=     3642.4
guidesymopt> initial guidesym value for identity orientation=    -20.03184905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67463922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34413051     iterations=     9 aa      1.00853         1.09626        -1.52831    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67463922     iterations=    10 aa     0.215241       -0.875860         1.90964    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90006081     iterations=    12 aa      2.09639        -1.03031        0.291166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40504179     iterations=    15 aa     -1.59629        0.126889       -0.361448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84490762     iterations=     9 aa      1.09947       -0.510980        -2.02674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32823980     iterations=    11 aa    -0.109144       -0.226385         2.62700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34486958     iterations=    12 aa      1.43820       -0.947453       -0.736149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34413051     iterations=     8 aa     0.274769         1.31469       -0.640364    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99371462     iterations=    14 aa    -0.362071        -1.30112        -2.15104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44322537     iterations=    15 aa      1.09012         1.66454         1.14134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40504179     iterations=     8 aa     -1.59639        0.119600       -0.354394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67463922     iterations=    10 aa    -0.484775       -0.588560        0.155508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90006081     iterations=     8 aa    -0.717585        0.417363        0.413413    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32823980     iterations=    12 aa    -0.167466       -0.122928         1.65491    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32823980     iterations=    13 aa      2.18628        -2.02603       -0.144452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44322537     iterations=    14 aa     0.603054         2.35976        -2.88842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84490762     iterations=    10 aa    -0.723723         1.18157         2.54322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60274631     iterations=    13 aa    -0.723437         2.26468        0.818934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84490762     iterations=    31 aa     -1.65179        -1.37950        0.779074E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67463922     iterations=    13 aa    -0.259399       -0.741050        0.824647    
guidesymopt> BEST orientation guidesym value     -20.99371462     for aa    -0.3620707195        -1.301124431        -2.151037094     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3374596     RMS=    0.7187979637E-02
guidesymcheck> mean and sd:         0.4191305717        0.2834669352 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4595292318        0.3537259599 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7695323999        2.8805467182       -3.5474913078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60399 E=    -120.519517528181     steps=  165 RMS= 0.76994E-02 Markov E=    -120.337459579989     t=     3642.5
guidesymopt> initial guidesym value for identity orientation=    -20.28087243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69241487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68239515     iterations=    12 aa    -0.988891        0.867063         2.66577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68319000     iterations=    10 aa     0.191744        -1.06971         2.06985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99627113     iterations=    16 aa     -2.22818        -1.06120         1.27631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26149354     iterations=     8 aa    -0.312515        0.195415         2.86930    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28829401     iterations=     9 aa    -0.294153       -0.495634       -0.982859    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29396711     iterations=     9 aa      1.32703        -1.73229        0.725984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77693300     iterations=    23 aa    -0.505227        0.681604       -0.403935    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68319000     iterations=    10 aa      2.16069        -1.44084        -1.15143    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45846441     iterations=    12 aa     -1.76814       -0.359290        0.103414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68239515     iterations=    19 aa      1.76631        -1.98876         1.27529    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99627113     iterations=    12 aa     -2.12215        0.517749        0.590490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77479413     iterations=    18 aa    -0.996284       -0.241058         1.68345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69241487     iterations=    21 aa    -0.348491         1.07603         2.10791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45846441     iterations=     6 aa     -1.30605        -1.40133        0.967619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69241487     iterations=    13 aa     0.931325        0.196611       -0.973571    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99627113     iterations=     9 aa     0.352927       -0.993052       -0.879255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32254683     iterations=     6 aa     -1.14008        -2.28934         1.20615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31523645     iterations=    11 aa    -0.521291         1.71496        0.637345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68239515     iterations=    16 aa     0.933580        0.285410        -1.20039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68319000     iterations=     8 aa    -0.821581         1.00780        -2.74226    
guidesymopt> BEST orientation guidesym value     -20.99627113     for aa     -2.122151512        0.5177491960        0.5904900518     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5195175     RMS=    0.7699423179E-02
guidesymcheck> mean and sd:         0.4349010637        0.3080063543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4542367599        1.4542367599       -2.7217276180
guidesymcheck> mean and sd:         0.4219896731        0.2826954795 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.2777002429        1.8343938508       -3.6549449928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60400 E=    -120.415093420648     steps=   80 RMS= 0.79992E-02 Markov E=    -120.519517528181     t=     3642.6
guidesymopt> initial guidesym value for identity orientation=    -20.20917975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58114679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14759108     iterations=     6 aa     -2.33427        0.304676         1.87540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32771358     iterations=    14 aa     0.811545         2.97697        0.688454E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02849130     iterations=     7 aa      1.50621        -1.27757         1.48006    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63078570     iterations=    18 aa    -0.835221        0.439900E-01     1.22229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56643824     iterations=    11 aa    -0.237153         1.04276         1.44743    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63078570     iterations=    19 aa    -0.878905       -0.240274         1.81858    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63078570     iterations=    10 aa      2.36190       -0.488941        0.471955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22876429     iterations=     7 aa     0.742474       -0.548121        -1.06744    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80727570     iterations=    26 aa     -1.99425        0.778830        0.358102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63078570     iterations=    12 aa      2.44163        0.887565        0.927341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62248556     iterations=    16 aa      1.65943         1.58787       -0.268582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14759108     iterations=    13 aa     0.548248        -1.27486        0.722745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62248556     iterations=    12 aa    -0.472374       -0.718149       -0.607770E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63078570     iterations=    17 aa     0.177548        0.924850        -1.99534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25406416     iterations=    14 aa     -2.80812        0.883414        0.134586E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34829528     iterations=     9 aa      2.22413        -1.07154         1.41566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58114679     iterations=    10 aa     0.873705        -2.44973         1.05923    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22939254     iterations=     8 aa      1.73762        -1.94537        -1.62977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58114679     iterations=    13 aa     0.879976        0.135562        -1.14258    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34829528     iterations=    14 aa     -1.53782        -1.51291       -0.766504    
guidesymopt> BEST orientation guidesym value     -20.80727570     for aa     -1.994252319        0.7788298099        0.3581019199     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4150934     RMS=    0.7999240547E-02
guidesymcheck> mean and sd:         0.4524365588        0.3438437842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8202867383        1.8202867383       -2.8696092973
guidesymcheck> mean and sd:         0.4538294502        0.3229086154 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60401 E=    -120.166113952084     steps=   64 RMS= 0.74288E-02 Markov E=    -120.415093420648     t=     3642.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60402 E=    -120.791340699721     steps=   79 RMS= 0.73454E-02 Markov E=    -120.415093420648     t=     3642.7
guidesymopt> initial guidesym value for identity orientation=    -20.19102494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47446875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10671260     iterations=    11 aa     0.765841       -0.600319        -1.33884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46943461     iterations=    14 aa     0.431274       -0.922955         2.24116    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51748430     iterations=    12 aa      2.02272       -0.947799        0.515712    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75975300     iterations=     9 aa     -1.96351        0.914831        0.298849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05677062     iterations=    12 aa     0.398887         1.50541        -1.64982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25537491     iterations=     9 aa     -2.71092       -0.508217        0.336280    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76739573     iterations=    10 aa      1.17237        0.328485         1.89178    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22118748     iterations=    10 aa    -0.459284        -3.08403       -0.298511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00986658     iterations=    16 aa    -0.155480       -0.480733       -0.458678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47446875     iterations=     9 aa     0.658044        0.546907       -0.189666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36689400     iterations=     8 aa      1.88444        0.252583       -0.930916E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75975300     iterations=    13 aa    -0.595486        -1.18755        -2.39482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05677062     iterations=    18 aa     -1.53277       -0.250754         1.63576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35301244     iterations=    10 aa      2.30738        0.158455        -1.19111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18466242     iterations=    10 aa     0.111659E-01     2.13863        -2.15754    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76739573     iterations=    18 aa      1.16883        0.279639         1.82530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49596343     iterations=    16 aa    -0.392378        0.844800       -0.787411    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49596343     iterations=    10 aa      2.14427       -0.740024        0.409174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46943461     iterations=    14 aa      1.30666        -2.92062        -1.25551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49596343     iterations=     9 aa     0.694235        -2.19764       -0.588385    
guidesymopt> BEST orientation guidesym value     -20.76739573     for aa      1.172371547        0.3284847225         1.891781134     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7913407     RMS=    0.7345433988E-02
guidesymcheck> mean and sd:         0.4892508209        0.3849592457 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4455046834        0.3078099869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4101107710        2.8608603048       -2.8827799793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60403 E=    -119.572671121056     steps=  104 RMS= 0.75077E-02 Markov E=    -120.791340699721     t=     3642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60404 E=    -119.647809396352     steps=  141 RMS= 0.77832E-02 Markov E=    -120.791340699721     t=     3642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60405 E=    -120.203789412682     steps=   76 RMS= 0.77660E-02 Markov E=    -120.791340699721     t=     3642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60406 E=    -120.806538026652     steps=   58 RMS= 0.70263E-02 Markov E=    -120.791340699721     t=     3643.0
guidesymopt> initial guidesym value for identity orientation=    -20.17080283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54924213    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52412487     iterations=    11 aa      1.16111         2.03798        0.219138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35529094     iterations=    16 aa     -1.19689       -0.282381        -1.57906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35529094     iterations=    14 aa    -0.989555         2.02112         1.07046    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17244849     iterations=     8 aa     -1.72201        -1.36861        -1.83590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11738825     iterations=     8 aa     0.542522         1.32295       -0.849682    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54924213     iterations=    15 aa     -2.04933        -1.06120       -0.392379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35695242     iterations=    12 aa     0.101851E-01   -0.105526        0.759274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14617627     iterations=     8 aa     0.146806E-01    -1.31255         1.61697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15711571     iterations=    11 aa    -0.110235       -0.364315         1.51061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35529094     iterations=    10 aa     0.482075         2.00784        0.266300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11738825     iterations=    11 aa      1.08868        -1.46617        0.742687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27837506     iterations=    11 aa    -0.607545        0.711927       -0.800476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23638807     iterations=     8 aa    -0.217249        0.222608E-02    0.755704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90086005     iterations=    13 aa    -0.772127         1.78026         2.08006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19139590     iterations=    12 aa    -0.509400        -1.25952        -2.92553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90086005     iterations=    10 aa     -1.75570        0.729505        -1.46669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00566682     iterations=    12 aa    -0.362248       -0.411596        -1.20215    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22801245     iterations=     6 aa    -0.822820         1.65428        0.575859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17244849     iterations=     8 aa      1.23394        -1.24311        0.476172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22801245     iterations=     7 aa      1.64568       -0.415298         2.06256    
guidesymopt> BEST orientation guidesym value     -20.54924213     for aa     -2.049330059        -1.061203489       -0.3923792827     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8065380     RMS=    0.7026337512E-02
guidesymcheck> mean and sd:         0.4963511780        0.3682169655 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8162197557        1.8162197557       -3.7272318996
guidesymcheck> mean and sd:         0.4756324248        0.3109969658 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5005489432        1.9413499382       -3.9252293535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60407 E=    -118.620588847732     steps=  104 RMS= 0.75720E-02 Markov E=    -120.806538026652     t=     3643.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60408 E=    -119.535397422995     steps=   93 RMS= 0.76072E-02 Markov E=    -120.806538026652     t=     3643.1
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60409 E=    -119.903170825883     steps=  162 RMS= 0.78590E-02 Markov E=    -120.806538026652     t=     3643.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60410 E=    -120.599997346441     steps=   76 RMS= 0.72006E-02 Markov E=    -120.806538026652     t=     3643.3
guidesymopt> initial guidesym value for identity orientation=    -20.17918322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72650506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28030277     iterations=     7 aa      1.26967       -0.903939         1.52627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15281429     iterations=    12 aa      2.07341        -1.80347        0.841535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35268343     iterations=    12 aa     -1.38867        0.772399         1.59635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22143364     iterations=    13 aa     0.898609        -2.02689        0.303826E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36629157     iterations=     7 aa     -1.51357       -0.787421        0.806873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58549203     iterations=     8 aa     0.332535         2.00760        0.478810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29456299     iterations=     8 aa    -0.204182         1.11389        -2.27938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24439675     iterations=    10 aa      1.93522       -0.152700         1.55077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59407418     iterations=    16 aa    -0.841813        -2.39850        -1.15301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59407418     iterations=    13 aa     -1.06226        -2.36426        -1.21411    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72650506     iterations=    10 aa     0.964194       -0.507288        -2.27739    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72650506     iterations=    14 aa     -2.31795         1.28689        -1.13629    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17189495     iterations=    18 aa     0.284046         1.80322        0.647831E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80133530     iterations=     9 aa     0.502029       -0.874932       -0.416415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58549203     iterations=     9 aa     -1.40088        0.208959        -2.04329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40302766     iterations=     8 aa      2.51178        0.847084        0.594606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39594702     iterations=     9 aa    -0.482155        -1.78252         1.64641    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58549203     iterations=    11 aa     -1.40249        0.216342        -2.05138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28030277     iterations=    11 aa      2.24050        0.424500        -1.84234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34807081     iterations=    12 aa     0.775330       -0.658745        -1.46388    
guidesymopt> BEST orientation guidesym value     -20.80133530     for aa     0.5020293288       -0.8749318254       -0.4164145881     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5999973     RMS=    0.7200643637E-02
guidesymcheck> mean and sd:         0.4747254611        0.3154975449 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4635811648        0.3038041320 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60411 E=    -120.121858450078     steps=  107 RMS= 0.65091E-02 Markov E=    -120.599997346441     t=     3643.4
guidesymopt> initial guidesym value for identity orientation=    -20.01963234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24321107    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44847629     iterations=    10 aa      1.21521       -0.535304        -2.60785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21895412     iterations=     7 aa      1.39404        0.933597        -1.78392    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55950897     iterations=    13 aa      2.38993        0.695251        0.957540    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39343242     iterations=    18 aa     0.625430E-01     2.47592        -2.41583    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55950897     iterations=     6 aa      2.08636         1.74769         1.24244    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35977504     iterations=    13 aa    -0.271393        0.576124E-01    -3.07511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35977504     iterations=     8 aa      2.24617         1.97435       -0.155266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16978113     iterations=     6 aa    -0.748979         2.65843        0.547866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48243962     iterations=    11 aa      1.97021        -1.08285       -0.104180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21546951     iterations=    11 aa    -0.739245       -0.302276       -0.239975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01254107     iterations=    19 aa      1.02982        -2.64590       -0.143336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39343242     iterations=    10 aa     -1.00936        -1.35463         1.12725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21546951     iterations=     7 aa      2.23750        0.729740       -0.196428    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50122098     iterations=    11 aa    -0.596193       -0.641235        0.146581E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09076383     iterations=    11 aa     -1.47172         1.10809         2.12417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44847629     iterations=    12 aa    -0.167342        0.998201         1.29237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24321107     iterations=    17 aa     0.641654        -1.86743       -0.784347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35977504     iterations=    10 aa     0.377391E-01   -0.181964        0.879130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24895399     iterations=    11 aa     -2.28221        0.206602        0.144331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22234326     iterations=    13 aa     -2.94480        0.395552        0.800417E-01
guidesymopt> BEST orientation guidesym value     -20.55950897     for aa      2.086362899         1.747691752         1.242436857     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1218585     RMS=    0.6509122116E-02
guidesymcheck> mean and sd:         0.4985036583        0.3332199441 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5381516154        0.4261405405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.2532443656        3.4235782440       -3.6375408461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60412 E=    -118.348155446910     steps=  200 RMS= 0.72351E-02 Markov E=    -120.121858450078     t=     3643.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60413 E=    -118.243657684265     steps=  108 RMS= 0.67126E-02 Markov E=    -120.121858450078     t=     3643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60414 E=    -119.374359382706     steps=   93 RMS= 0.60306E-02 Markov E=    -120.121858450078     t=     3643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60415 E=    -119.251566385846     steps=  104 RMS= 0.67062E-02 Markov E=    -120.121858450078     t=     3643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60416 E=    -120.172188675074     steps=  128 RMS= 0.54625E-02 Markov E=    -120.121858450078     t=     3643.8
guidesymopt> initial guidesym value for identity orientation=    -20.11331953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49425268    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33933312     iterations=    16 aa     0.666624        0.767791       -0.331664    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34452184     iterations=    28 aa     -1.22747        -1.04150        0.741198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47819102     iterations=     9 aa     0.868365        -2.44837         1.08681    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60481905     iterations=    14 aa      2.45201        -1.39028        -1.77023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27901581     iterations=     7 aa     0.161063        0.207235         2.08004    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63319367     iterations=    11 aa      2.47828       -0.492111       -0.949016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25273390     iterations=     7 aa      1.74365        -1.55237        0.661823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34452184     iterations=    15 aa     -1.32518         1.17631        -1.46198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25273390     iterations=     9 aa      2.68280        0.217744E-01     1.26294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25273390     iterations=    11 aa     0.179116E-01    0.903788       -0.433318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31677356     iterations=    10 aa     0.427416        -1.00802        -1.94969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26745964     iterations=     8 aa    -0.510914        0.414057        0.582488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33150906     iterations=    13 aa     -2.89017        -1.27425        0.245944    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63319367     iterations=    12 aa      2.05652        -2.01027        -1.28230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53843075     iterations=     7 aa      2.55115       -0.971231        -1.33477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47819102     iterations=    18 aa      2.54018        -1.69449         1.34878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49425268     iterations=     7 aa      1.07503        -2.17743       -0.454936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47819102     iterations=    16 aa     -2.22723       -0.688700       -0.454667    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36981938     iterations=     8 aa      1.48284         1.93771         1.67352    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52492592     iterations=    14 aa    -0.155050        -1.06584        -1.27686    
guidesymopt> BEST orientation guidesym value     -20.63319367     for aa      2.478277946       -0.4921114006       -0.9490162876     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1721887     RMS=    0.5462477196E-02
guidesymcheck> mean and sd:         0.5201258661        0.4046503957 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4974448252        0.3679620864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60417 E=    -119.763330968762     steps=  115 RMS= 0.78171E-02 Markov E=    -120.172188675074     t=     3643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60418 E=    -120.172084383901     steps=   70 RMS= 0.61365E-02 Markov E=    -120.172188675074     t=     3643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60419 E=    -119.450162382689     steps=  122 RMS= 0.58652E-02 Markov E=    -120.172084383901     t=     3644.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60420 E=    -118.624552032134     steps=   89 RMS= 0.79847E-02 Markov E=    -120.172084383901     t=     3644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60421 E=    -119.586160605520     steps=   85 RMS= 0.59991E-02 Markov E=    -120.172084383901     t=     3644.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60422 E=    -119.329447503777     steps=   77 RMS= 0.73784E-02 Markov E=    -120.172084383901     t=     3644.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60423 E=    -118.286947237591     steps=   87 RMS= 0.68220E-02 Markov E=    -120.172084383901     t=     3644.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60424 E=    -120.172173451449     steps=   65 RMS= 0.56156E-02 Markov E=    -120.172084383901     t=     3644.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60425 E=    -120.130998980139     steps=  115 RMS= 0.78122E-02 Markov E=    -120.172173451449     t=     3644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60426 E=    -120.111721976621     steps=  177 RMS= 0.69110E-02 Markov E=    -120.172173451449     t=     3644.4
guidesymopt> initial guidesym value for identity orientation=    -20.32294183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08969458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17643173     iterations=    13 aa     -2.48959       -0.711698        -1.47234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92486976     iterations=    18 aa     -1.04028        0.770321E-01    -1.58198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61927913     iterations=    23 aa    -0.308377        -2.31177        0.454192    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69371796     iterations=     9 aa      2.13405       -0.439809        -1.04487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50644555     iterations=     9 aa    -0.140644       -0.932489E-01    0.130707    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31781603     iterations=     9 aa      1.12878         1.09682        0.961100    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08969458     iterations=    17 aa      1.77126         2.17700        -1.36069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92486976     iterations=    17 aa     -1.73187         2.11471         1.35893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50644555     iterations=    16 aa     -3.23608        0.469122        0.170293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92486976     iterations=    20 aa    -0.352384       -0.883317        0.750447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02239466     iterations=    10 aa    -0.834268        -2.05087       -0.843194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69371796     iterations=     7 aa     -1.17367         2.22111         1.58172    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70029771     iterations=    10 aa      2.40162        0.429025         1.06535    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76262679     iterations=    14 aa     0.658093        0.646536       -0.287232E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20655921     iterations=    10 aa     -2.43840         1.16925        0.183559E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78493783     iterations=    32 aa    -0.532542         1.09318        -1.02832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14733722     iterations=    13 aa     0.967982         1.14318         1.87848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76262679     iterations=    10 aa    -0.163845E-01     1.02029         1.46540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31781603     iterations=    11 aa     0.392014        -2.08300        -2.28459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51676420     iterations=     9 aa    -0.959418       -0.419287         1.28895    
guidesymopt> BEST orientation guidesym value     -21.08969458     for aa     0.7044476157E-01   -0.9958645092        -1.464135895     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1117220     RMS=    0.6911029871E-02
guidesymcheck> mean and sd:         0.4413513988        0.3518995006 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5860703527        1.5860703527       -3.3437094778
      42        1.7892673862        1.7892673862       -3.5558084132
guidesymcheck> suggest replacing atom       42 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60427 E=     -118.7707412847 steps=   83 RMS= 0.74822E-02                               t=     3644.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60428 E=     -119.7599097855 steps=   83 RMS= 0.79650E-02                               t=     3644.6
guidesymcheck> mean and sd:         0.4158205929        0.2847703976 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60429 E=    -119.648910845291     steps=   72 RMS= 0.72908E-02 Markov E=    -120.111721976621     t=     3644.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60430 E=    -119.604814553848     steps=  159 RMS= 0.63141E-02 Markov E=    -120.111721976621     t=     3644.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60431 E=    -119.753699969539     steps=  109 RMS= 0.73858E-02 Markov E=    -120.111721976621     t=     3644.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60432 E=    -120.403783899755     steps=   64 RMS= 0.79749E-02 Markov E=    -120.111721976621     t=     3644.8
guidesymopt> initial guidesym value for identity orientation=    -19.98429942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84390531    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90687909     iterations=     8 aa     0.706858        -2.85149        0.782460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62165091     iterations=    18 aa     -1.00891        -2.03009        0.336566    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84390531     iterations=     8 aa    -0.911047       -0.345085       -0.812134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10400784     iterations=     7 aa      1.51134        0.142277       -0.993407E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84390531     iterations=    15 aa     0.615059        -1.07658         2.32928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62165091     iterations=    15 aa      2.16621        -1.89269         1.38110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10400784     iterations=    19 aa     -1.25567         1.36027        -1.45845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52098505     iterations=    20 aa     0.540654E-01    -2.23429        -1.17976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62165091     iterations=    22 aa     -1.09595        0.914556         2.95882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40479815     iterations=     8 aa     -1.72683         2.15104        0.938894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52098505     iterations=    15 aa      2.10266        0.477963        0.983561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29762103     iterations=     9 aa    -0.574869        0.962536         1.61417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51756749     iterations=    12 aa      1.91877       -0.719530        0.426676    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90673605     iterations=    12 aa     -1.04707         1.99548       -0.394947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29762103     iterations=    10 aa     -1.54174        -1.56162       -0.491718    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90673605     iterations=     9 aa     0.696458       -0.597378        0.294551E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52098505     iterations=     8 aa    -0.181007         1.25890        -1.50412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84390531     iterations=    10 aa      2.30420        0.203959       -0.774187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94782879     iterations=     6 aa     -2.20584         1.62636       -0.574228E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51756749     iterations=    11 aa     -1.19218        0.585936E-01     1.15150    
guidesymopt> BEST orientation guidesym value     -20.90673605     for aa     0.6964582105       -0.5973775379        0.2945514219E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4037839     RMS=    0.7974897637E-02
guidesymcheck> mean and sd:         0.4262279194        0.3636053645 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.2337379331        2.2337379331       -3.6389164281
guidesymcheck> mean and sd:         0.4395051741        0.3238987438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5385684380        1.6172860005       -3.4445801367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60433 E=    -120.382629380506     steps=  129 RMS= 0.64723E-02 Markov E=    -120.403783899755     t=     3644.9
guidesymopt> initial guidesym value for identity orientation=    -20.58072145    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83032783    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.21640922     iterations=     8 aa     0.857800       -0.391983        0.543127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53727550     iterations=     7 aa      2.21901        0.142586        -1.89380    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55626033     iterations=    15 aa    -0.911230        0.513024       -0.304364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10548500     iterations=     9 aa    -0.300844         2.54100        -1.41208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69707407     iterations=     5 aa     -1.25020         2.82000       -0.140942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67875868     iterations=    23 aa    -0.643537       -0.126112        -1.02546    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67875868     iterations=    11 aa      1.29412         2.17849        0.250568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79407038     iterations=    20 aa      2.45546        -1.72507         1.62156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50704270     iterations=     7 aa     -1.26431       -0.986726        -1.53685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47762903     iterations=    12 aa    -0.931128        -1.55880         1.27632    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21640922     iterations=    12 aa     0.856367       -0.394476        0.537513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21076913     iterations=     8 aa     -1.76186        0.115346         1.07887    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83032783     iterations=    14 aa    -0.658743       -0.727134        0.510606E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83032783     iterations=    15 aa      2.15787        -1.55915        -1.40821    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50704270     iterations=     6 aa      1.32894       -0.890115         1.52215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52778751     iterations=    15 aa     -1.63713        -1.50101        0.505512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83032783     iterations=     9 aa      1.48563         1.56873        0.656247E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86191923     iterations=     9 aa    -0.955991        0.186703         1.09352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55074490     iterations=     9 aa    -0.152657E-01     1.31433         1.17605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69707407     iterations=     7 aa      2.76199        -1.68781        0.721817E-01
guidesymopt> BEST orientation guidesym value     -21.21640922     for aa     0.8563668622       -0.3944757540        0.5375130755     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3826294     RMS=    0.6472327254E-02
guidesymcheck> mean and sd:         0.3985864835        0.3357712571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.0026712022        2.0026712022       -3.4007758994
guidesymcheck> mean and sd:         0.3850415174        0.2871390779 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60434 E=    -120.363050334674     steps=  117 RMS= 0.69871E-02 Markov E=    -120.382629380506     t=     3645.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60435 E=    -119.521038259264     steps=  180 RMS= 0.79518E-02 Markov E=    -120.382629380506     t=     3645.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60436 E=    -120.185780513186     steps=   55 RMS= 0.56139E-02 Markov E=    -120.382629380506     t=     3645.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60437 E=    -119.090252821357     steps=  105 RMS= 0.76950E-02 Markov E=    -120.382629380506     t=     3645.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60438 E=    -118.417623237215     steps=  116 RMS= 0.75186E-02 Markov E=    -120.382629380506     t=     3645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60439 E=    -120.378264671193     steps=   60 RMS= 0.77156E-02 Markov E=    -120.382629380506     t=     3645.3
guidesymopt> initial guidesym value for identity orientation=    -20.70242865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80043927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54549785     iterations=    10 aa      1.27609       -0.205007         1.79162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23662314     iterations=     9 aa      1.29360         1.60954         1.87303    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32645421     iterations=     9 aa     0.244982       -0.962249        -1.10523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98788386     iterations=    13 aa      2.39137        0.618382         1.04641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80043927     iterations=    13 aa     0.835985E-01    0.974031E-01     1.94319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81707310     iterations=    14 aa     -1.15030        0.502172        -2.21556    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48985779     iterations=    12 aa     0.608113        -1.04874        -1.10563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47789148     iterations=    13 aa     -2.53569        0.112500        -1.33822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46210593     iterations=    19 aa     -1.74535         1.40806         1.59282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98788386     iterations=    11 aa    -0.879957        0.337090        0.764584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98788386     iterations=    14 aa     -1.04825       -0.626270         2.39328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98788386     iterations=    27 aa    -0.980142        0.104321         1.24272    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37470168     iterations=     7 aa      2.57667        0.545184        0.426794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23662314     iterations=     9 aa      1.59696        0.913682         1.39119    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81707310     iterations=    23 aa     0.722768        -1.09533         2.38754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81707310     iterations=    25 aa     -1.14146        0.662437        -2.40805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30861841     iterations=     7 aa      1.45083         1.13407        0.350925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81707310     iterations=    15 aa     0.830198        -1.07596         2.50987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66422696     iterations=    10 aa     0.401294         1.66858       -0.254422    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32645421     iterations=    21 aa     -1.15077         1.90353       -0.338385    
guidesymopt> BEST orientation guidesym value     -21.32645421     for aa     0.2449815796       -0.9622490371        -1.105229726     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3782647     RMS=    0.7715582950E-02
guidesymcheck> mean and sd:         0.3911806192        0.3210476399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7522815766        1.7522815766       -3.3742162629
guidesymcheck> mean and sd:         0.3658294949        0.2670220402 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.1775698384        1.3129106211       -3.1554133580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60440 E=    -119.320498408732     steps=  132 RMS= 0.58538E-02 Markov E=    -120.378264671193     t=     3645.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60441 E=    -119.298543570489     steps=  108 RMS= 0.75089E-02 Markov E=    -120.378264671193     t=     3645.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60442 E=    -120.262077540827     steps=  113 RMS= 0.62360E-02 Markov E=    -120.378264671193     t=     3645.5
guidesymopt> initial guidesym value for identity orientation=    -20.29422409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40279607    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40279607     iterations=     8 aa    -0.838420E-01    0.819554E-01     2.66262    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53831598     iterations=    10 aa     -1.08523       -0.513298         2.19265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29819033     iterations=     9 aa     -2.51737        0.526292         1.95185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41898136     iterations=     9 aa     -1.68755         2.12616        -1.51209    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39772415     iterations=    16 aa     -1.02152        0.671436        -2.42191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40279607     iterations=    12 aa     -2.16860         2.30188       -0.130062    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81389642     iterations=    11 aa     -1.87685         1.16791        0.156225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41898136     iterations=    33 aa     -1.90549         1.76142        -1.42061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41898136     iterations=    15 aa     -2.16669         1.04905        -1.18750    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44116235     iterations=    18 aa      1.53369       -0.711113       -0.936339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08058000     iterations=    15 aa    -0.313279         1.20687        -2.74021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29819033     iterations=    14 aa      2.39396       -0.589124        -1.87467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29819033     iterations=    13 aa    -0.794167         1.78630        0.954074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93380662     iterations=    12 aa    -0.456107         2.61214        0.234852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40279607     iterations=    10 aa     -2.49580        -1.77555       -0.530618E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31974463     iterations=     9 aa     -1.02193        0.540535        0.395387    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44116235     iterations=    10 aa     -1.18450         1.32081        -1.56462    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81389642     iterations=    12 aa      1.56529         2.24362        -1.37647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18421127     iterations=    14 aa      1.32983        -2.46269       -0.200351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11468523     iterations=    13 aa     0.410344        0.430664         2.58890    
guidesymopt> BEST orientation guidesym value     -20.81389642     for aa      1.565288563         2.243619729        -1.376466687     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2620775     RMS=    0.6235984884E-02
guidesymcheck> mean and sd:         0.4096690567        0.3015577118 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4222287697        0.3108377574 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60443 E=    -120.081233928480     steps=  217 RMS= 0.51188E-02 Markov E=    -120.262077540827     t=     3645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60444 E=    -120.170267876995     steps=   78 RMS= 0.72141E-02 Markov E=    -120.262077540827     t=     3645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60445 E=    -118.392168539494     steps=  109 RMS= 0.47597E-02 Markov E=    -120.262077540827     t=     3645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60446 E=    -119.644096005731     steps=   97 RMS= 0.74418E-02 Markov E=    -120.262077540827     t=     3645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60447 E=    -119.382641916324     steps=  115 RMS= 0.79661E-02 Markov E=    -120.262077540827     t=     3645.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60448 E=    -120.143418140494     steps=  119 RMS= 0.79139E-02 Markov E=    -120.262077540827     t=     3646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60449 E=    -118.386345165034     steps=  102 RMS= 0.68485E-02 Markov E=    -120.262077540827     t=     3646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60450 E=    -119.547409563263     steps=  124 RMS= 0.63173E-02 Markov E=    -120.262077540827     t=     3646.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60451 E=    -120.012950946958     steps=   58 RMS= 0.71354E-02 Markov E=    -120.262077540827     t=     3646.1
guidesymopt> initial guidesym value for identity orientation=    -20.57442470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63544572    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58963840     iterations=    24 aa     -1.70571        -2.51605       -0.569104    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28432816     iterations=    12 aa     0.939159        0.998834E-02   -0.391717    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81738532     iterations=     8 aa    -0.984803        0.213426        -1.84654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78032023     iterations=    21 aa      1.05856        0.768158E-01    -1.22984    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28942144     iterations=    13 aa     0.696797       -0.627304       -0.105144E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75288033     iterations=    12 aa    -0.526652       -0.888538        0.365007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30408370     iterations=    17 aa     0.804072        -2.72711       -0.942217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77364443     iterations=     9 aa      1.03505       -0.170253        -1.91019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90287428     iterations=     9 aa     0.262591        -2.14411       -0.567518    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28942144     iterations=    11 aa     -2.25542        0.335411        0.632513    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28942144     iterations=    11 aa    -0.912577E-01     2.35084       -0.858591    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38343696     iterations=     9 aa      1.63770        0.625663        -1.62905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19845595     iterations=     6 aa      1.68588       -0.462850        -1.65915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58963840     iterations=    20 aa      1.07852         3.04798        0.565241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75288033     iterations=    13 aa    -0.142072        -1.07735         1.09570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78032023     iterations=    13 aa      1.54152        -2.17174         1.42253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81738532     iterations=    17 aa    -0.986748        0.232383        -1.87898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34192692     iterations=    11 aa    -0.281124       -0.551015       -0.707358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32908475     iterations=     8 aa     -2.37854        0.290449       -0.292833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64708229     iterations=     6 aa    -0.581198        -1.16186       -0.288098    
guidesymopt> BEST orientation guidesym value     -21.28942144     for aa     -2.255418025        0.3354105806        0.6325128820     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0129509     RMS=    0.7135366289E-02
guidesymcheck> mean and sd:         0.3865732064        0.2951278487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4033395008        0.3372334363 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.8660178600        3.0138743431       -3.1779617412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60452 E=    -118.628384591356     steps=  122 RMS= 0.59487E-02 Markov E=    -120.012950946958     t=     3646.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60453 E=    -119.897936691626     steps=   65 RMS= 0.65677E-02 Markov E=    -120.012950946958     t=     3646.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60454 E=    -119.733165847277     steps=   85 RMS= 0.71168E-02 Markov E=    -120.012950946958     t=     3646.3
guidesymopt> initial guidesym value for identity orientation=    -20.79017625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86065308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84776243     iterations=     9 aa    -0.843658        0.297324        -1.58268    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97861266     iterations=    10 aa     0.629800         1.92062        0.738539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86240418     iterations=    18 aa     -1.27099        -1.70399        -1.44331    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21921822     iterations=    18 aa     -1.08128       -0.277751         1.70939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.19953031     iterations=    19 aa     0.440750        -2.33846        0.856123    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21921822     iterations=     9 aa    -0.809886        -2.38788        -1.24332    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21921822     iterations=     8 aa      1.59390        -1.47619       -0.683556E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48007577     iterations=     9 aa      1.07965        0.326764         1.92471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.19953031     iterations=    16 aa     0.667415        0.632692       -0.332599    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48007577     iterations=     9 aa     -2.34008       -0.606069E-01    0.844667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97861266     iterations=    10 aa    -0.952478       -0.722949       -0.670709E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71476086     iterations=    16 aa     -2.23495        0.891977E-01    -1.59679    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.48007577     iterations=     7 aa      1.05205        0.744652         2.48126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75661735     iterations=    13 aa     0.349125        0.158115        -2.10734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.21921822     iterations=    19 aa     -1.06476       -0.107367         1.43956    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05916916     iterations=    12 aa     0.809331        -1.64046        -1.73538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05650497     iterations=    17 aa      1.41774       -0.831499       -0.915323    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21921822     iterations=    23 aa      1.52879        -1.54580       -0.118475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86240418     iterations=    15 aa      1.24863         1.12331        -2.10304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84776243     iterations=    14 aa    -0.845543        0.151788        -1.28193    
guidesymopt> BEST orientation guidesym value     -21.48007577     for aa      1.052048505        0.7446515546         2.481258626     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7331658     RMS=    0.7116793846E-02
guidesymcheck> mean and sd:         0.3705965311        0.2776127246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5895802449        1.5895802449       -3.1258249471
guidesymcheck> mean and sd:         0.3661815144        0.2646032583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.2862512754        1.8417406483       -2.8218189837
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60455 E=    -119.961232642189     steps=  175 RMS= 0.71362E-02 Markov E=    -119.733165847277     t=     3646.5
guidesymopt> initial guidesym value for identity orientation=    -20.67458790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86590048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56773383     iterations=     8 aa      1.58253        -1.27802         1.90568    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94159477     iterations=    12 aa     -1.99973       -0.745922       -0.415610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12555606     iterations=    11 aa     -1.30580        0.831933        -2.86736    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94159477     iterations=     6 aa    -0.334229         1.22477         2.01765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04854982     iterations=     9 aa      1.09233         1.72691        0.460378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85637500     iterations=    11 aa    -0.715634         1.99570        -1.44111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56773383     iterations=    22 aa     -1.52165       -0.772017        -1.03645    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66860947     iterations=    12 aa     -2.60890        -1.09428        0.524551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04854982     iterations=    13 aa     -1.19015        0.805675        -2.14550    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75037174     iterations=    10 aa      1.12101         2.82593        0.136575E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89313148     iterations=     9 aa    -0.413228        0.910426        -2.13326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99327664     iterations=     9 aa      2.20200        0.851847         1.20092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85637500     iterations=     7 aa    -0.759382         1.96455        -1.41263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89313148     iterations=    14 aa    -0.501799        0.811148        -1.89967    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12555606     iterations=     5 aa     0.877350       -0.928612         2.25592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99327664     iterations=    12 aa      2.18977       -0.687620E-01    0.785192    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19247177     iterations=     7 aa    -0.597264         2.13267       -0.614755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85031788     iterations=     8 aa      2.23003       -0.926735       -0.788022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99327664     iterations=     7 aa     -1.13546        0.238129E-02     1.24742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91738823     iterations=     7 aa      1.11484       -0.652610        -2.55636    
guidesymopt> BEST orientation guidesym value     -21.19247177     for aa    -0.5972639418         2.132672311       -0.6147547848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9612326     RMS=    0.7136200189E-02
guidesymcheck> mean and sd:         0.4297149491        0.3182110329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7154065648        1.7154065648       -3.3697438154
guidesymcheck> mean and sd:         0.4097736494        0.2794264913 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60456 E=    -119.958986089182     steps=   89 RMS= 0.79589E-02 Markov E=    -119.961232642189     t=     3646.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60457 E=    -119.958876062206     steps=   70 RMS= 0.74547E-02 Markov E=    -119.958986089182     t=     3646.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60458 E=    -119.908956179735     steps=   71 RMS= 0.78733E-02 Markov E=    -119.958876062206     t=     3646.6
guidesymopt> initial guidesym value for identity orientation=    -20.86723532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13744767    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98097784     iterations=    11 aa     0.786497        -2.82115        -1.38496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98097784     iterations=    10 aa    -0.919758        0.147954        -1.01578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.99670929     iterations=     9 aa      1.08170         1.69075       -0.271107    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35554829     iterations=     8 aa      1.02646         1.01004         2.67165    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56862829     iterations=    13 aa      1.63138        -2.35043       -0.583976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19883216     iterations=    14 aa    -0.558017        -1.91405         1.84514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13744767     iterations=    18 aa    -0.979064       -0.381235       -0.674673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99670929     iterations=    19 aa     -1.40964       -0.770405E-01    -2.00731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76998305     iterations=    12 aa     0.800001         1.10895       -0.286624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87573073     iterations=    19 aa    -0.154832        0.987035       -0.635234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.19883216     iterations=    17 aa     -1.20431        -1.25501         1.19033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69892495     iterations=     7 aa      1.71275        -1.72979       -0.231527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19883216     iterations=     9 aa    -0.718343        -1.78978         1.72077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19883216     iterations=    11 aa     0.662911        -1.79591        -1.86527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98097784     iterations=     6 aa    -0.310854       -0.954234         1.61108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76493765     iterations=    13 aa      1.56708         1.57173        -2.20906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19883216     iterations=    11 aa     -1.55680       -0.420999        0.372504    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12875083     iterations=    10 aa      1.13628       -0.464743        -1.92315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91266270     iterations=    15 aa     -1.07829        0.680727         1.46891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88755530     iterations=    15 aa    -0.449606        0.705304       -0.140518E-01
guidesymopt> BEST orientation guidesym value     -21.35554829     for aa      1.026463648         1.010043940         2.671650912     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9089562     RMS=    0.7873286581E-02
guidesymcheck> mean and sd:         0.4241252819        0.2832140495 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3662448409        1.3662448409       -3.0655072046
guidesymcheck> mean and sd:         0.4239575500        0.2759801703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60459 E=    -119.534475320998     steps=   80 RMS= 0.56445E-02 Markov E=    -119.908956179735     t=     3646.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60460 E=    -120.024433373938     steps=  113 RMS= 0.78801E-02 Markov E=    -119.908956179735     t=     3646.8
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.48551734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57430113    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89942124     iterations=    12 aa      1.43391        -2.19779         1.54673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69595687     iterations=    19 aa     0.184014       -0.517609        -1.70264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98562770     iterations=    13 aa     -2.25446        0.232187        0.723483    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98562770     iterations=    21 aa     -1.66819         1.38852        0.658215E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59071948     iterations=    12 aa     0.583256E-01    0.145061       -0.578836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72874857     iterations=     8 aa     -1.38920       -0.914562        0.905724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52287490     iterations=    10 aa     -1.49272        -1.15341        0.684494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89942124     iterations=    22 aa    -0.481404        -2.12574        0.807519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57430113     iterations=    16 aa     0.569040E-01   -0.106760        -2.51677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87460383     iterations=    22 aa     0.152323        -1.11984         1.77763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84747929     iterations=     8 aa    -0.425183        -1.08778       -0.391194E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89942124     iterations=    11 aa    -0.924068         1.26401         2.64263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57430113     iterations=    15 aa     0.523020E-01    0.898135E-01     1.72877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72874857     iterations=    14 aa      1.55424        0.458698E-01    0.533185E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87460383     iterations=    11 aa      2.24084        0.267255       -0.681347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32040969     iterations=    13 aa      2.50279        -1.09646        0.233940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84747929     iterations=    10 aa     0.231025         1.97289        0.304229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70132287     iterations=     8 aa     0.839423E-01    0.864775        -1.33081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35454170     iterations=     8 aa     0.750483        0.606386         1.02247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48591294     iterations=    16 aa     -2.12019       -0.500168        -2.05268    
guidesymopt> BEST orientation guidesym value     -20.98562770     for aa     -2.254464490        0.2321870121        0.7234826177     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0244334     RMS=    0.7880149255E-02
guidesymcheck> mean and sd:         0.4496648441        0.3334848439 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4697377152        1.4697377152       -2.8785617868
       3        1.6485307027        1.6485307027       -3.4520973441
guidesymcheck> suggest replacing atom        3 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60461 E=     -118.5135479190 steps=   42 RMS= 0.62007E-02                               t=     3646.8
guidesymcheck> suggest replacing atom        9 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60462 E=     -119.8165415053 steps=   71 RMS= 0.64567E-02                               t=     3646.9
guidesymcheck> mean and sd:         0.4425355759        0.3001450156 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60463 E=    -119.476447712183     steps=   68 RMS= 0.76255E-02 Markov E=    -120.024433373938     t=     3646.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60464 E=    -119.668912781094     steps=   97 RMS= 0.65217E-02 Markov E=    -120.024433373938     t=     3647.0
guidesymopt> initial guidesym value for identity orientation=    -20.56950624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77016952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52320821     iterations=    14 aa      1.32385         1.56516        -2.15062    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25710350     iterations=    11 aa     -2.33840       -0.960709E-01    0.863434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94344517     iterations=    10 aa     -2.22838        0.870172        -1.18481    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40138642     iterations=     6 aa     0.724949        0.419574         2.90204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94344517     iterations=    14 aa      2.12070        -1.91573         1.59538    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80177794     iterations=     9 aa     0.596696       -0.918264         2.73795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60389480     iterations=    14 aa     -1.47461        0.887428         1.38988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71022382     iterations=     5 aa      1.23299       -0.875136        -1.67120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76631288     iterations=     9 aa    -0.296383        -1.18610        0.143504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46854447     iterations=    11 aa    -0.968145        0.548325         1.69220    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25710350     iterations=    13 aa     0.102630        -1.02293        -1.30551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75848170     iterations=    11 aa    -0.203090         3.18050       -0.334616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73927561     iterations=     8 aa     -1.09139       -0.324748         2.80718    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25710350     iterations=    10 aa      1.08779        0.445116         2.08732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63206949     iterations=    12 aa     0.290295        -2.56539        0.595533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71022382     iterations=    10 aa     -1.12138         2.12877        -1.82288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57788470     iterations=     7 aa     0.309146       -0.896577        0.100522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76631288     iterations=     7 aa     -1.71573        0.647508        -2.61862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90555550     iterations=     8 aa      1.30521        0.925551         1.07452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65503523     iterations=     8 aa      2.62396       -0.392546         2.05303    
guidesymopt> BEST orientation guidesym value     -21.25710350     for aa     0.1026300550        -1.022927347        -1.305506525     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6689128     RMS=    0.6521713328E-02
guidesymcheck> mean and sd:         0.4203477563        0.3274692967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4493739624        1.4493739624       -3.7180855588
guidesymcheck> mean and sd:         0.4216146803        0.3509817857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6610403110        1.7339967454       -3.6027945710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60465 E=    -119.668504329272     steps=  118 RMS= 0.78483E-02 Markov E=    -119.668912781094     t=     3647.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60466 E=    -119.236930813643     steps=  114 RMS= 0.70669E-02 Markov E=    -119.668504329272     t=     3647.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60467 E=    -119.959787931137     steps=  142 RMS= 0.58921E-02 Markov E=    -119.668504329272     t=     3647.2
guidesymopt> initial guidesym value for identity orientation=    -20.23467229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94076662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77959512     iterations=    12 aa     -2.46957        0.245202        0.744786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77959512     iterations=    17 aa     0.831023       -0.198299         1.24326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47319907     iterations=     8 aa     -2.86211        0.696465       -0.258435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43026586     iterations=     6 aa    -0.146797        -2.00529       -0.805472E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78983536     iterations=     6 aa     0.855208       -0.426889        0.605813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06540605     iterations=     9 aa      1.56317       -0.672591        0.407053E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27322762     iterations=    11 aa      2.95471        0.100549       -0.145051    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94076662     iterations=    13 aa    -0.517378        -2.27805        0.474454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38521833     iterations=    10 aa      2.09575       -0.772521       -0.593887E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34141493     iterations=     9 aa     0.516030        0.331935         2.21977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29678398     iterations=     6 aa      1.07576       -0.675833         1.12569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48925460     iterations=    14 aa      1.85902       -0.718163         1.03929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42544502     iterations=    12 aa    -0.720931        -1.60908       -0.348729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75098438     iterations=    23 aa     -1.21691        0.709215E-01     1.26298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67394606     iterations=     8 aa    -0.250293        -2.30770         2.03267    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94076662     iterations=    10 aa     -2.18555       -0.853812       -0.521672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24635401     iterations=    10 aa     -2.29449         1.80084        0.569345    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67394606     iterations=    11 aa      1.44054        0.460102E-01    0.159835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77039230     iterations=    11 aa      1.10268         1.86627        0.211777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29301665     iterations=    10 aa     0.634134        -2.43646       -0.618351    
guidesymopt> BEST orientation guidesym value     -20.94076662     for aa    -0.5173777548        -2.278047619        0.4744540553     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9597879     RMS=    0.5892130284E-02
guidesymcheck> mean and sd:         0.4973849032        0.3723149308 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6273518799        1.6273518799       -3.3439127569
      27        1.6868281402        1.6868281402       -3.6879553745
guidesymcheck> suggest replacing atom       27 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60468 E=     -119.9281903808 steps=   75 RMS= 0.75529E-02                               t=     3647.3
guidesymcheck> suggest replacing atom       38 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60469 E=     -119.9552464424 steps=   61 RMS= 0.61135E-02                               t=     3647.3
guidesymcheck> mean and sd:         0.4689722477        0.3540305505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        2.0179977473        3.6453496271       -3.3801187764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60470 E=    -119.305580485474     steps=   67 RMS= 0.79650E-02 Markov E=    -119.959787931137     t=     3647.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60471 E=    -120.241249639066     steps=  106 RMS= 0.66170E-02 Markov E=    -119.959787931137     t=     3647.4
guidesymopt> initial guidesym value for identity orientation=    -20.46301362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97846277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93447442     iterations=    14 aa    -0.335053         2.30858       -0.595551    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91657298     iterations=    16 aa      1.18204         1.26787         1.43600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71613158     iterations=    10 aa    -0.337609       -0.731138        -2.61614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91657298     iterations=    30 aa     -1.09689         1.35644        -1.18908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58627352     iterations=    11 aa    -0.135518        0.192266E-01     2.02008    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97846277     iterations=    16 aa     0.486797         2.12393        0.747003    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02304199     iterations=    10 aa     0.368254        0.804051        0.477849    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02304199     iterations=    13 aa     -2.47252        0.228700       -0.963567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32846188     iterations=    11 aa      1.34076       -0.937119       -0.761031E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58627352     iterations=    10 aa      2.06469        -2.22113        0.564937E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37400396     iterations=     9 aa      1.62665        -1.08791        0.921210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93447442     iterations=    11 aa    -0.756878         2.16321       -0.400384    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31099255     iterations=    13 aa    -0.307832E-01     2.76296        0.838021E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02304199     iterations=    16 aa     -1.59821        -1.60974       -0.102501    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28778534     iterations=     9 aa      1.06131        -1.19995        0.444126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97846277     iterations=    14 aa      2.12432        -1.26596        -1.36852    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02304199     iterations=    22 aa     -1.63377        0.523092         3.41125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57812826     iterations=    11 aa    -0.804952        0.363538        0.995329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33763282     iterations=     7 aa      1.65218        0.751996         1.32251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00078088     iterations=    17 aa      2.21916       -0.602602E-01    0.844796    
guidesymopt> BEST orientation guidesym value     -21.02304199     for aa     0.3682537406        0.8040508110        0.4778492886     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2412496     RMS=    0.6617023639E-02
guidesymcheck> mean and sd:         0.4489569962        0.3164300384 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4460784671        0.3230799152 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60472 E=    -120.010836519839     steps=   72 RMS= 0.75321E-02 Markov E=    -120.241249639066     t=     3647.5
guidesymopt> initial guidesym value for identity orientation=    -20.43026136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98498335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76162635     iterations=    14 aa      1.38031       -0.414379       -0.552409    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76162635     iterations=    10 aa      1.36647        0.428252        0.429460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46588388     iterations=    11 aa     -1.37159        -2.23072        -1.05652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96037911     iterations=    10 aa    -0.663771       -0.933520        -2.43972    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07422962     iterations=    11 aa      1.68151        -1.24691        0.139500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76162635     iterations=    12 aa     0.961700        -1.31857        -1.58406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98498335     iterations=    11 aa      2.19834        0.175726       -0.772408    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07422962     iterations=    15 aa     -1.18144       -0.692977         2.26465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07422962     iterations=    14 aa     -1.05914        -1.20635         2.76607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30793857     iterations=    10 aa    -0.445000       -0.105080         2.07233    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07422962     iterations=     9 aa     0.377500E-01    -2.24106       -0.933320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39457010     iterations=     7 aa     0.642247        -1.22544        -2.08485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14599432     iterations=    10 aa      1.89144       -0.258119       -0.993394E-02
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15746902     iterations=    16 aa     -2.46011        0.180650       -0.946110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41982417     iterations=    11 aa    -0.299251         1.28734       -0.185200    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15746902     iterations=     9 aa     -1.16630        -1.94327        0.161421    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15746902     iterations=    10 aa     -2.36083       -0.330716       -0.756388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09897510     iterations=     9 aa      2.01147        0.369785       -0.440763    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15746902     iterations=     9 aa     0.703090        -2.37764        0.969668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41982417     iterations=     7 aa     0.244654         1.35011       -0.873727    
guidesymopt> BEST orientation guidesym value     -21.15746902     for aa     -1.166301845        -1.943274607        0.1614208375     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.0108365     RMS=    0.7532137559E-02
guidesymcheck> mean and sd:         0.4336761815        0.3183528978 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.3942703476        1.3942703476       -3.5543522166
      60        1.4066203544        1.4066203544       -3.8953204442
guidesymcheck> suggest replacing atom       60 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60473 E=     -119.6559126879 steps=  104 RMS= 0.75361E-02                               t=     3647.6
guidesymcheck> suggest replacing atom        1 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60474 E=     -119.8155892003 steps=   61 RMS= 0.69925E-02                               t=     3647.6
guidesymcheck> mean and sd:         0.4227545301        0.2847759724 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60475 E=    -119.692096282796     steps=   88 RMS= 0.79269E-02 Markov E=    -120.010836519839     t=     3647.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60476 E=    -119.166028395754     steps=  101 RMS= 0.60976E-02 Markov E=    -120.010836519839     t=     3647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60477 E=    -119.167778933261     steps=   87 RMS= 0.71535E-02 Markov E=    -120.010836519839     t=     3647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60478 E=    -120.131095394079     steps=  116 RMS= 0.58001E-02 Markov E=    -120.010836519839     t=     3647.9
guidesymopt> initial guidesym value for identity orientation=    -20.36293526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94271591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61896042     iterations=     7 aa      1.13059         1.23291        -2.02810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60501906     iterations=     8 aa     -2.28304        -1.44484       -0.168810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70915718     iterations=    10 aa     -2.44591       -0.417867E-02    0.833477    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94271591     iterations=    12 aa    -0.538740       -0.874672        0.530271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09319993     iterations=    11 aa    -0.278373        -2.74369        -1.02133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63665788     iterations=    19 aa     0.330332        -1.81424        -1.99510    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94271591     iterations=    13 aa      2.16489        -1.28023        -1.33072    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94271591     iterations=    12 aa     -1.82045         2.05345         1.52401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47724354     iterations=    10 aa     0.588316E-01    0.935794        -1.28255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72530291     iterations=    15 aa     -1.74716        -1.87631        -1.67856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47724354     iterations=    11 aa     -1.79312        -2.01249        -1.22166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16820766     iterations=     7 aa     0.318961        0.983815         2.04103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61896042     iterations=    11 aa      2.18999         1.00364         1.87660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63665788     iterations=    14 aa     -1.62348       -0.631077        0.708209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42035072     iterations=     7 aa     0.501437        -2.61966        -1.15589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70915718     iterations=    14 aa     -2.40014        0.228560        0.747386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70915718     iterations=     7 aa     0.985253        0.800380         2.78336    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94271591     iterations=    15 aa     -1.14653        0.385280        -1.89156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46114680     iterations=     9 aa     0.982541        -1.96948        0.124572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83727884     iterations=    11 aa    -0.764150        -2.08891        0.488556    
guidesymopt> BEST orientation guidesym value     -20.94271591     for aa     -1.146526077        0.3852798663        -1.891557388     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1310954     RMS=    0.5800053186E-02
guidesymcheck> mean and sd:         0.4784246309        0.3371444771 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4631854207        0.3224456021 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60479 E=    -120.225568167045     steps=  148 RMS= 0.75322E-02 Markov E=    -120.131095394079     t=     3648.0
guidesymopt> initial guidesym value for identity orientation=    -20.41673171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25707279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12482639     iterations=     8 aa     0.528493E-01   -0.956931        -1.23733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86589442     iterations=    14 aa    -0.465038       -0.839362         1.04986    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83880024     iterations=    12 aa      2.44752       -0.822506E-01    -1.23589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12482639     iterations=    12 aa    -0.696128         2.17790       -0.438273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79715384     iterations=    13 aa     -1.00802       -0.409476       -0.135118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12482639     iterations=    11 aa     -2.36186        0.243437        0.771994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57443935     iterations=    11 aa    -0.757386        0.404176       -0.938849    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25707279     iterations=    14 aa      1.03062        0.284077E-01    -1.32098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58845791     iterations=    13 aa     0.514687        -1.69490        -1.76164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89349631     iterations=    16 aa      1.11174        -2.08368       -0.152574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83880024     iterations=    10 aa      2.06618        0.886915       -0.810931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83880024     iterations=    20 aa     -1.45196         1.93602         1.19179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83880024     iterations=    12 aa    -0.859696         2.12908        0.944475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12482639     iterations=     8 aa      1.05987        0.342862         2.13565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86589442     iterations=    16 aa      1.45509         1.73018        0.404181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89349631     iterations=    11 aa    -0.177059        0.788658       -0.806637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42521361     iterations=    19 aa    -0.497287        -1.66450        -1.62523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42371449     iterations=     8 aa    -0.706000         1.92727        0.612780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47159192     iterations=     7 aa     0.344392        -2.81958         1.24812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83880024     iterations=    17 aa    -0.670685       -0.770004       -0.477586    
guidesymopt> BEST orientation guidesym value     -21.25707279     for aa      1.030621218        0.2840772038E-01    -1.320980601     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2255682     RMS=    0.7532172798E-02
guidesymcheck> mean and sd:         0.3997953931        0.3022963401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3337083006        1.3337083006       -3.0990777097
guidesymcheck> mean and sd:         0.4227566100        0.3465764347 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.4791984720        1.5889989769       -3.5783349067
      38        1.7411173134        2.4277126935       -3.8083623345
guidesymcheck> suggest replacing atom       38 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60480 E=     -119.2944769293 steps=   66 RMS= 0.69666E-02                               t=     3648.1
guidesymcheck> suggest replacing atom       48 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60481 E=     -119.0555724825 steps=   41 RMS= 0.69580E-02                               t=     3648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60482 E=    -118.696972822739     steps=  101 RMS= 0.49909E-02 Markov E=    -120.225568167045     t=     3648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60483 E=    -120.215655557779     steps=   65 RMS= 0.67063E-02 Markov E=    -120.225568167045     t=     3648.2
guidesymopt> initial guidesym value for identity orientation=    -20.43568278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46663112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20320658     iterations=    18 aa      1.24722        -1.70694       -0.196734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33316797     iterations=     8 aa     -1.61308        0.105523        -2.49682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33316797     iterations=    16 aa      2.33990        0.410690        -1.44362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85008262     iterations=     9 aa    -0.809861        0.111070        -1.13959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32286468     iterations=     8 aa     -2.90605        0.781082        0.615898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35344645     iterations=    12 aa      1.63964       -0.683358        -1.92828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46663112     iterations=    12 aa     0.499466E-01   -0.401840E-01   -0.408714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80794874     iterations=     8 aa     0.934545        0.477659         2.66191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48050300     iterations=     9 aa     0.697596        -1.69343        -1.46346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02119631     iterations=     9 aa      1.01764        0.799828E-01    -1.20756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42489624     iterations=     8 aa     0.989091        0.102720        -2.02160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02119631     iterations=     9 aa     -1.30459        -1.76787        0.224738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57316253     iterations=    14 aa     -1.26613        -1.78195        0.641500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42489624     iterations=     6 aa    -0.916769        -2.13322       -0.217714E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28149620     iterations=    17 aa    -0.999421        -1.61809        -2.03256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02119631     iterations=    19 aa     -2.34384        0.487795       -0.999076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81662636     iterations=    13 aa     -1.13133        0.277084        -1.36278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27829265     iterations=     7 aa     -1.24624        -2.76811       -0.423199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83629625     iterations=    16 aa     -1.95417         1.52841         1.64630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46663112     iterations=    13 aa     0.644763E-01   -0.801627E-02    0.698524    
guidesymopt> BEST orientation guidesym value     -21.20320658     for aa      1.247217470        -1.706942339       -0.1967343710     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2156556     RMS=    0.6706281526E-02
guidesymcheck> mean and sd:         0.4493915100        0.3423007913 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4437607311        0.3374305924 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60484 E=    -120.217654360727     steps=   66 RMS= 0.77273E-02 Markov E=    -120.215655557779     t=     3648.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60485 E=    -119.599785881202     steps=  116 RMS= 0.77759E-02 Markov E=    -120.217654360727     t=     3648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60486 E=    -119.469001637931     steps=   95 RMS= 0.47034E-02 Markov E=    -120.217654360727     t=     3648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60487 E=    -119.571171891522     steps=  120 RMS= 0.52104E-02 Markov E=    -120.217654360727     t=     3648.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60488 E=    -119.340471429589     steps=   80 RMS= 0.69550E-02 Markov E=    -120.217654360727     t=     3648.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60489 E=    -120.364238463943     steps=  103 RMS= 0.68752E-02 Markov E=    -120.217654360727     t=     3648.6
guidesymopt> initial guidesym value for identity orientation=    -20.40916956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96460521    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96460521     iterations=    23 aa     -1.33939        0.716708        -2.40687    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96460521     iterations=     8 aa      1.32092         1.54108       -0.543834E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45102583     iterations=     9 aa      1.17392        0.530229        -1.01298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54797807     iterations=    10 aa      1.07239        0.305776       -0.185066    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97968371     iterations=    10 aa     0.908363E-01   -0.975272        -1.19071    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24124669     iterations=    19 aa      2.08513       -0.601425        0.588081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54185255     iterations=    13 aa     0.948333         1.33306        -1.25321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97968371     iterations=    19 aa      1.57232         2.15411        -1.28930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19286953     iterations=    11 aa      2.22182         1.17586        -1.20115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54543031     iterations=    10 aa    -0.652826         2.15537        -1.76525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51203694     iterations=     6 aa     -3.00323        0.480547        0.185443E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55674144     iterations=    12 aa      2.08020        0.363978       -0.377447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18574584     iterations=    16 aa      1.58153        -2.38957       -0.111115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97968371     iterations=    16 aa    -0.578858        -1.03274        -2.27390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33277105     iterations=     6 aa     -1.95600        0.911028         1.59843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79228669     iterations=    14 aa    -0.941765       -0.486844         2.38044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78177963     iterations=    14 aa     -1.20032        -1.88649        0.228784    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60643083     iterations=    15 aa     0.785203         2.42510        0.638713    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24124669     iterations=    12 aa     -1.04911        0.248943        0.993280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44391116     iterations=     7 aa     -2.17408       -0.121376        0.130008    
guidesymopt> BEST orientation guidesym value     -21.24124669     for aa      2.085130395       -0.6014245292        0.5880809127     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3642385     RMS=    0.6875236768E-02
guidesymcheck> mean and sd:         0.4359003287        0.3652446574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9082226755        1.9082226755       -3.4134774745
guidesymcheck> mean and sd:         0.4799655415        0.4585640169 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.5362147185        4.4444373940       -3.4134774745
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60490 E=    -119.879480842857     steps=  133 RMS= 0.66604E-02 Markov E=    -120.364238463943     t=     3648.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60491 E=    -119.904702251859     steps=   80 RMS= 0.75837E-02 Markov E=    -120.364238463943     t=     3648.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60492 E=    -120.404716112918     steps=   61 RMS= 0.59756E-02 Markov E=    -120.364238463943     t=     3648.8
guidesymopt> initial guidesym value for identity orientation=    -20.43075227    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90058022    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97349396     iterations=    19 aa      1.06180       -0.690348        -2.48856    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21350310     iterations=    15 aa     -1.65008        -2.09039        -1.48500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47607769     iterations=     6 aa     0.522147        -1.86488         2.14865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70846439     iterations=    13 aa     -1.74443        -1.01806        -1.72074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57725771     iterations=     6 aa     -1.35350        -1.36976        0.178913E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05114326     iterations=    16 aa    -0.710048         2.15919       -0.460578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97349396     iterations=    16 aa    -0.181373E-01    -2.34867        0.811396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01940614     iterations=    19 aa      1.29977       -0.916363         2.46276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37290109     iterations=    10 aa     -1.14097       -0.575353        -1.73004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97349396     iterations=    10 aa      1.93041        -2.00711         1.38950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37290109     iterations=     6 aa     0.966779       -0.837046         1.73411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52186510     iterations=     6 aa     0.906044E-01   -0.155954E-01   -0.165570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56842189     iterations=    16 aa     0.522060        -2.48534         1.43277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49205554     iterations=     6 aa      1.01712         2.60137       -0.655935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52241956     iterations=    12 aa    -0.146420         1.94894         2.47851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05114326     iterations=     8 aa     -1.71725         1.43189        0.142490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36073465     iterations=    11 aa      1.59199         2.78212        0.457249    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84520769     iterations=     9 aa     -1.10896        0.589362        -2.19189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56842189     iterations=     9 aa      1.04541       -0.627041        -1.74155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58725438     iterations=    17 aa    -0.243437         1.72684        -1.68254    
guidesymopt> BEST orientation guidesym value     -21.21350310     for aa     -1.650084646        -2.090386489        -1.485002998     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4047161     RMS=    0.5975593721E-02
guidesymcheck> mean and sd:         0.4557671502        0.3844029321 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.6728013284        1.6728013284       -3.7401229112
       3        1.7644541471        1.7644541471       -3.7461745822
guidesymcheck> suggest replacing atom        3 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60493 E=     -119.1282583899 steps=   79 RMS= 0.61438E-02                               t=     3648.8
guidesymcheck> suggest replacing atom       16 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60494 E=     -119.0701278373 steps=   59 RMS= 0.60215E-02                               t=     3648.9
guidesymcheck> mean and sd:         0.4779705707        0.4508728667 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.9569486393        1.9881228337       -3.6615363905
      60        2.4194842718        2.6571058218       -3.4035006265
guidesymcheck> suggest replacing atom       60 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60495 E=     -119.2693118823 steps=   78 RMS= 0.76211E-02                               t=     3648.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60496 E=     -119.3925980625 steps=   52 RMS= 0.59790E-02                               t=     3649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60497 E=    -118.037505690978     steps=   72 RMS= 0.68985E-02 Markov E=    -120.404716112918     t=     3649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60498 E=    -119.467383163816     steps=  171 RMS= 0.65330E-02 Markov E=    -120.404716112918     t=     3649.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60499 E=    -118.875316422082     steps=  101 RMS= 0.78723E-02 Markov E=    -120.404716112918     t=     3649.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60500 E=    -119.846019380150     steps=  110 RMS= 0.56566E-02 Markov E=    -120.404716112918     t=     3649.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60501 E=    -120.404100140025     steps=   67 RMS= 0.61763E-02 Markov E=    -120.404716112918     t=     3649.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60502 E=    -119.164812143998     steps=  172 RMS= 0.73685E-02 Markov E=    -120.404716112918     t=     3649.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60503 E=    -120.121495900151     steps=   91 RMS= 0.76442E-02 Markov E=    -120.404716112918     t=     3649.4
guidesymopt> initial guidesym value for identity orientation=    -20.17361286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69451909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69451909     iterations=    11 aa    -0.465644       -0.981649        0.840177    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73155727     iterations=    17 aa      1.10631        -2.41850         1.27984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19714802     iterations=    10 aa    -0.919083        -1.10422       -0.991271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19714802     iterations=    12 aa      1.40382       -0.855721         1.82367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23989389     iterations=    10 aa     -1.29890        -2.33966         1.24981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41965045     iterations=    14 aa     0.210681       -0.706285         1.98991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19714802     iterations=    13 aa    -0.125694        -1.35875        0.115020E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40369506     iterations=    16 aa     0.339252        -1.87806        -1.66382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41965045     iterations=    11 aa    -0.414247       -0.455950        0.111872E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40369506     iterations=    14 aa    -0.764555        -1.93612         2.14093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19567358     iterations=     7 aa     0.965905       -0.814284        -1.58376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41965045     iterations=     7 aa      2.65988       -0.299656E-01   -0.629469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45197838     iterations=     8 aa     0.577694        -1.62779        -1.64878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52929147     iterations=    11 aa     0.798647       -0.588569        0.424984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01551185     iterations=     9 aa     0.614916         1.01213        -1.39731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19567358     iterations=     9 aa     0.913777       -0.921026        -1.73533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19714802     iterations=    10 aa      1.63766       -0.633624         2.08303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45197838     iterations=    14 aa     -1.67520       -0.164855        0.419181    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41965045     iterations=    10 aa      2.67803       -0.337510       -0.699931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07552872     iterations=    15 aa     -2.53131         1.09077        0.962198E-01
guidesymopt> BEST orientation guidesym value     -20.73155727     for aa      1.106306715        -2.418501239         1.279843146     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1214959     RMS=    0.7644197356E-02
guidesymcheck> mean and sd:         0.4549887297        0.3659423914 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6029961768        1.6029961768       -3.6680278235
      48        1.8528554048        1.8528554048       -3.5777086428
guidesymcheck> suggest replacing atom       48 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60504 E=     -118.3732087110 steps=   74 RMS= 0.69233E-02                               t=     3649.5
guidesymcheck> suggest replacing atom        3 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60505 E=     -118.7140875208 steps=   91 RMS= 0.78749E-02                               t=     3649.5
guidesymcheck> mean and sd:         0.4262192917        0.2788146030 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60506 E=    -118.931566722879     steps=  139 RMS= 0.61864E-02 Markov E=    -120.121495900151     t=     3649.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60507 E=    -119.578620555847     steps=  221 RMS= 0.73516E-02 Markov E=    -120.121495900151     t=     3649.7
guidesymopt> initial guidesym value for identity orientation=    -20.08718126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56351784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21097614     iterations=     9 aa      1.96880        -1.58052         1.43414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41625535     iterations=    16 aa      1.16121        -2.53270        -1.34671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24142321     iterations=     7 aa      1.77309       -0.498684E-01     2.29396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11022475     iterations=    16 aa      1.22528        -1.67582       -0.113011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26392501     iterations=     7 aa     -1.45418         1.85776       -0.877300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14830056     iterations=     9 aa     -2.60990         1.05666       -0.123763E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06257127     iterations=     6 aa    -0.944566         1.33361        -1.53044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41625535     iterations=    10 aa      2.01625        -1.41599       -0.995875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41625535     iterations=    16 aa    -0.928905        0.761981E-01   -0.850992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56351784     iterations=    11 aa     0.653335         2.27193        0.550371    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21097614     iterations=     8 aa     -1.38342        0.710288         2.65916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53157047     iterations=    20 aa    -0.777073        -1.06373        -2.37568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30457960     iterations=     8 aa     -1.08258        -2.47760       -0.883419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14558436     iterations=     9 aa     0.638874        0.542374         1.97902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56351784     iterations=    22 aa    -0.784119       -0.347141       -0.616180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19663149     iterations=    11 aa     -1.67501        -1.94562        0.477931    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11022475     iterations=     7 aa     -1.03938        0.384810        0.886945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56351784     iterations=    14 aa     0.353530       -0.994661         2.16552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19663149     iterations=     7 aa     -2.20667        -1.19370        0.189694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33072796     iterations=    16 aa      2.88921        -1.17178        0.161928    
guidesymopt> BEST orientation guidesym value     -21.11022475     for aa      1.225275820        -1.675815799       -0.1130110406     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5786206     RMS=    0.7351560259E-02
guidesymcheck> mean and sd:         0.4257863257        0.3376451739 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4302447160        0.3547870667 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4967095740        1.7432747142       -3.6161707724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60508 E=    -119.808679465120     steps=  111 RMS= 0.77124E-02 Markov E=    -119.578620555847     t=     3649.8
guidesymopt> initial guidesym value for identity orientation=    -19.82965710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30670784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97928795     iterations=    15 aa    -0.790308       -0.612666         1.49006    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31999697     iterations=    10 aa      1.14279       -0.995036        -1.12670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92730288     iterations=     9 aa     0.764920        0.607714        -1.94950    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31999697     iterations=    13 aa     0.950698        -1.27807        -1.46357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20565605     iterations=    15 aa    -0.757063         2.06139       -0.671960    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03554185     iterations=     9 aa     -1.62724        0.476959       -0.383632E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38002725     iterations=    18 aa      2.79092        -1.14796         1.55893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17894156     iterations=    11 aa     -2.11142       -0.465089         2.32442    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46266155     iterations=    20 aa     0.133012        -1.22525         1.25267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06382718     iterations=     8 aa    -0.128084        -1.88070         1.92691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31999697     iterations=     8 aa     -1.71521        0.214469       -0.143600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17894156     iterations=    14 aa    -0.220206        -1.65242       -0.497684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30670784     iterations=     6 aa     -2.12576         1.12825        -1.01788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30670784     iterations=    11 aa    -0.502975        -2.31625        0.941800    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07416361     iterations=    11 aa     0.290177         1.53770         1.90520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98589444     iterations=    28 aa    -0.185908        -2.29517        -1.08843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03554185     iterations=     8 aa     0.967572        -1.18408        -1.01560    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04977974     iterations=    16 aa      1.37962        -2.75264        0.532714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22644116     iterations=     9 aa      1.34845       -0.775359        -2.13253    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87990972     iterations=    16 aa    -0.680538        0.545818       -0.305127    
guidesymopt> BEST orientation guidesym value     -20.46266155     for aa     0.1330119729        -1.225248527         1.252673023     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8086795     RMS=    0.7712418222E-02
guidesymcheck> mean and sd:         0.4812513229        0.3596724260 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4713755357        0.3531621847 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60509 E=    -119.810688581882     steps=   83 RMS= 0.68895E-02 Markov E=    -119.808679465120     t=     3649.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60510 E=    -119.930501853884     steps=   94 RMS= 0.63619E-02 Markov E=    -119.810688581882     t=     3650.0
guidesymopt> initial guidesym value for identity orientation=    -20.14361683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77317622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71434489     iterations=     5 aa    -0.887778       -0.612930       -0.626991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03111738     iterations=    10 aa      1.12120        0.702717        -1.12607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56495152     iterations=    11 aa    -0.617174        0.649556        0.318387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45962916     iterations=     9 aa     -1.89998         1.49905        0.649709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71434489     iterations=    14 aa     -1.28160        0.261538        -2.04247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57505566     iterations=    10 aa     -2.31189       -0.455173       -0.646478    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77317622     iterations=     8 aa    -0.980673        0.400819        0.663128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57505566     iterations=     9 aa     0.423483        -2.42306        0.913906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64408192     iterations=    14 aa    -0.823622       -0.906424        -2.64281    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71434489     iterations=     7 aa      1.39904         1.54686       -0.141000    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55381058     iterations=     9 aa     -1.22571        0.207615        -1.15400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23788413     iterations=     6 aa     -1.19038         1.26684        -1.14053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71434489     iterations=    12 aa      1.13064         1.74957        0.557659E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64408192     iterations=    19 aa     -2.47670       -0.253211        0.941184    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28695424     iterations=     9 aa    -0.604956        0.763836        -2.90560    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77317622     iterations=    16 aa    -0.646320        0.816361       -0.268143    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23788413     iterations=    12 aa      1.37698        0.841741        0.967290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64408192     iterations=    18 aa     -1.48354         1.73098        0.138178E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56495152     iterations=    10 aa    -0.751023        -2.31609       -0.913751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23788413     iterations=    16 aa     -1.38729        0.932755       -0.807643    
guidesymopt> BEST orientation guidesym value     -20.77317622     for aa    -0.9806728677        0.4008193602        0.6631279085     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9305019     RMS=    0.6361939596E-02
guidesymcheck> mean and sd:         0.4456590386        0.3155333839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4275811695        1.4275811695       -3.5538219167
guidesymcheck> mean and sd:         0.4587255678        0.3490747396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6088584952        2.6069288950       -3.5367181550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60511 E=    -120.108117265594     steps=  123 RMS= 0.72134E-02 Markov E=    -119.930501853884     t=     3650.0
guidesymopt> initial guidesym value for identity orientation=    -20.26344379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43023891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75392959     iterations=    18 aa      1.01719        0.272445         2.21088    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96209823     iterations=    12 aa     0.227209        0.923364        0.947258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20423951     iterations=     9 aa      1.23208       -0.734574        0.699238    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96209823     iterations=    20 aa     -2.40470        0.176575       -0.921008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81900201     iterations=    13 aa    -0.528388        -2.37471        0.886807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43023891     iterations=    16 aa    -0.133337       -0.868315E-01   -0.966299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19053951     iterations=    11 aa     -1.51428        0.822776        0.186811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75392959     iterations=    10 aa     0.955522       -0.908253E-02     1.71804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78528692     iterations=    17 aa     -1.39408        -2.17824        -1.11371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62104899     iterations=    11 aa     -2.47715        0.552953        0.952480    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72355316     iterations=    12 aa     -1.20983        0.267418        -2.07414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72355316     iterations=    22 aa      2.39710       -0.378235        -1.17765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25845732     iterations=     6 aa     -1.07944        -1.23375        0.551021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67530159     iterations=    11 aa    -0.980911         1.23002        -2.38967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36172570     iterations=     8 aa      1.60636        -1.85746         1.87881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78528692     iterations=    13 aa     0.343237        0.951411        -1.76900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68738791     iterations=    12 aa      1.11552         1.62301        0.384926    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96209823     iterations=    10 aa      1.02235       -0.253971E-01    -1.55669    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96209823     iterations=    17 aa      2.02026        -1.95016         1.37784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20652850     iterations=    13 aa    -0.425207       -0.716349E-01   -0.826413E-01
guidesymopt> BEST orientation guidesym value     -20.96209823     for aa     0.2272087309        0.9233639229        0.9472580230     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1081173     RMS=    0.7213379155E-02
guidesymcheck> mean and sd:         0.4422234490        0.3847385245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.6007441546        2.6007441546       -3.5536673916
guidesymcheck> mean and sd:         0.4427798996        0.3318062310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5708499052        2.6460492421       -3.3479776352
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60512 E=    -120.063863205652     steps=  103 RMS= 0.70237E-02 Markov E=    -120.108117265594     t=     3650.1
guidesymopt> initial guidesym value for identity orientation=    -20.24744737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83296052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22093674     iterations=     8 aa     -1.50301        -2.47014        0.801604    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69791309     iterations=    11 aa     0.476019        0.697923        0.277040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43245189     iterations=    10 aa    -0.654617       -0.745246         2.09893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69791309     iterations=    14 aa    -0.497846        0.958102         2.26903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22093674     iterations=    21 aa     -1.21356         2.41594       -0.565362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70943888     iterations=    14 aa     -1.25326        0.141231        -1.95074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20031911     iterations=    14 aa    -0.969561       -0.948765        -1.22777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39696662     iterations=     8 aa      2.21560        0.748917         1.14853    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83296052     iterations=    12 aa      2.85751         1.21958        -1.29981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12065592     iterations=     7 aa     -1.23747         1.69033        -1.51217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38000951     iterations=    19 aa     0.451738        -1.00797        -1.37874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11353337     iterations=     8 aa     -1.26264       -0.729626       -0.719463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25974514     iterations=     7 aa     -1.68336       -0.834274E-01   -0.675758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70943888     iterations=     9 aa     -1.28594        0.311495        -2.16274    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36761527     iterations=     9 aa     0.843934       -0.722158       -0.435945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09939762     iterations=    12 aa     0.273844        -3.16605       -0.770489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31529461     iterations=     8 aa     -1.58055        0.537711       -0.420998    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83296052     iterations=    10 aa     0.982131        0.233774         2.07843    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83296052     iterations=    13 aa    -0.601566         2.28155       -0.430700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25974514     iterations=     5 aa      1.53748       -0.711969        -1.45544    
guidesymopt> BEST orientation guidesym value     -20.83296052     for aa      2.857510369         1.219580686        -1.299811433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0638632     RMS=    0.7023746250E-02
guidesymcheck> mean and sd:         0.4630119782        0.3950429930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.9548734081        1.9548734081       -3.1364936986
guidesymcheck> mean and sd:         0.4703202314        0.3867915110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.8497552602        2.7463023433       -3.7547562635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60513 E=    -120.027656890562     steps=  125 RMS= 0.67428E-02 Markov E=    -120.063863205652     t=     3650.3
guidesymopt> initial guidesym value for identity orientation=    -20.06156123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21244082    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29073448     iterations=    26 aa    -0.847648       -0.649758         2.34675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33312377     iterations=     8 aa     0.108009        -2.13713       -0.827020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10428448     iterations=     6 aa     -1.30255         1.15499       -0.152451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30380780     iterations=    12 aa     0.381932        -1.05269        -1.50103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11828805     iterations=    16 aa     0.309570       -0.228911         2.40343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05187659     iterations=     8 aa    -0.544550        -2.45527        -1.78806    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48253048     iterations=     8 aa      2.19571        0.548465       -0.581813    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52001298     iterations=    11 aa    -0.539576        -1.21606         1.09112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10428448     iterations=     8 aa    -0.205169         1.89458        -1.20047    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63959045     iterations=    18 aa      1.13945        -2.34895         1.11321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26307344     iterations=    10 aa     -1.74629       -0.680397       -0.594592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48169061     iterations=    19 aa    -0.633052       -0.821706       -0.155045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09433229     iterations=    13 aa      1.00755         1.38933         1.57878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96798356     iterations=     7 aa     0.969373E-01    0.710086        0.562516E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10617667     iterations=     6 aa      1.53359         1.82784        0.851044    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21091781     iterations=     6 aa      1.94300        0.412355        -2.26936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10065005     iterations=    10 aa     0.931420         1.39738       -0.421131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26307344     iterations=    14 aa      1.49902       -0.492894        -1.84621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21244082     iterations=     9 aa    -0.630337E-01    -3.13459       -0.159049    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63959045     iterations=    15 aa      1.54804        -2.21959         1.21011    
guidesymopt> BEST orientation guidesym value     -20.63959045     for aa      1.548040014        -2.219585540         1.210105345     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0276569     RMS=    0.6742810618E-02
guidesymcheck> mean and sd:         0.4731540933        0.3532315284 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0617989583        2.0617989583       -3.5171497291
guidesymcheck> mean and sd:         0.4987802113        0.3791784278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9837609442        2.4058525169       -3.6268622720
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60514 E=    -119.031381649651     steps=  175 RMS= 0.71809E-02 Markov E=    -120.027656890562     t=     3650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60515 E=    -120.044750477644     steps=  123 RMS= 0.79985E-02 Markov E=    -120.027656890562     t=     3650.5
guidesymopt> initial guidesym value for identity orientation=    -20.16558707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56446577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53686572     iterations=    13 aa    -0.377007         1.05919       -0.614398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38288814     iterations=     6 aa      1.10979         1.25110         1.35891    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38288814     iterations=    13 aa      1.06930        -1.28105        -1.34533    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59729261     iterations=    11 aa    -0.984161         2.33459         1.31920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12599194     iterations=     8 aa    -0.160726        -2.03845        -1.74780    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13362496     iterations=    13 aa      1.02983        0.540589         2.60513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38288814     iterations=    16 aa     -1.61580        0.291706       -0.243500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25714576     iterations=     8 aa     0.519423        -1.27501        0.867172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73340755     iterations=    19 aa      1.01503         1.67847        0.559739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39985834     iterations=    14 aa    -0.646968E-01   -0.142703         1.38531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39985834     iterations=    12 aa    -0.129832        0.143419        -2.56681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73340755     iterations=    16 aa     0.960357         1.71841        0.604512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18476385     iterations=    13 aa    -0.805399        0.141831        0.173212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25714576     iterations=    12 aa     -1.67911       -0.266007        -2.09308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74808438     iterations=    13 aa     0.706274        0.511729       -0.314268    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13362496     iterations=    13 aa     -1.13111         2.01956       -0.132977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17207532     iterations=    18 aa      1.47705        -1.87522        -1.03591    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56446577     iterations=    11 aa    -0.755638        -2.36261        0.836725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53686572     iterations=     9 aa    -0.391277         1.05227       -0.589347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73340755     iterations=    11 aa      1.12466        -1.46549         2.63719    
guidesymopt> BEST orientation guidesym value     -21.13362496     for aa      1.029830330        0.5405894328         2.605126939     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0447505     RMS=    0.7998525210E-02
guidesymcheck> mean and sd:         0.3850186391        0.3095158356 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3892346436        0.3114540418 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60516 E=    -118.954554714685     steps=  101 RMS= 0.79787E-02 Markov E=    -120.044750477644     t=     3650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60517 E=    -120.033361235719     steps=   74 RMS= 0.73236E-02 Markov E=    -120.044750477644     t=     3650.6
guidesymopt> initial guidesym value for identity orientation=    -20.11217102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32225317    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42476793     iterations=    27 aa      2.59380        -1.58345         1.25367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32225317     iterations=     6 aa    -0.835155E-01    0.937106E-01    -1.81600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07731251     iterations=    13 aa      3.05113         1.27251       -0.923934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08073194     iterations=    10 aa     -1.31084        0.796093         1.40559    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85534342     iterations=    14 aa     -2.47888       -0.963531         1.15002    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85534342     iterations=    13 aa      1.91745         1.99306        -1.24041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32225317     iterations=     9 aa    -0.673314         3.08045        0.170036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14496806     iterations=     5 aa     -1.18637         1.24166        -2.47864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97761230     iterations=    13 aa     0.101867       -0.674275         2.70842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32225317     iterations=     7 aa     0.791667        -3.01426       -0.166861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12547586     iterations=    10 aa      1.38513        0.678012        0.862386    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85534342     iterations=     7 aa     0.954270       -0.477572E-01     1.58661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32686410     iterations=    10 aa     -1.45899        -1.86095        0.564110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42476793     iterations=    20 aa     0.508274        -2.48678        0.860242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22296788     iterations=     6 aa     -1.65149        0.422431        -1.00687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14496806     iterations=    13 aa      1.99099        0.248397       -0.738391    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08123694     iterations=    10 aa      1.20476       -0.781262        0.357522    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12547586     iterations=    12 aa      1.42263        0.543700        0.719237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22296788     iterations=     7 aa     -1.58144        0.850532        -1.35888    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.85534342     iterations=    24 aa     0.396609       -0.757188       -0.352782    
guidesymopt> BEST orientation guidesym value     -20.85534342     for aa     -2.478880242       -0.9635305767         1.150024024     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0333612     RMS=    0.7323587958E-02
guidesymcheck> mean and sd:         0.4361186028        0.4113371927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.3614459930        2.3614459930       -3.6027268817
guidesymcheck> mean and sd:         0.4334239242        0.3829149972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.7582429295        2.0284348443       -3.6067053303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60518 E=    -120.035771209835     steps=   71 RMS= 0.60630E-02 Markov E=    -120.033361235719     t=     3650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60519 E=    -120.279863258205     steps=   68 RMS= 0.64797E-02 Markov E=    -120.035771209835     t=     3650.7
guidesymopt> initial guidesym value for identity orientation=    -19.68909401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37313990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08757883     iterations=    13 aa     -1.84457       -0.874663        -1.73171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71892773     iterations=     7 aa     -1.02884       -0.187444        0.288047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18747435     iterations=     7 aa      2.44267       -0.592009E-01    0.608285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35684534     iterations=    14 aa     0.907155        0.420729E-01   -0.919120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95871292     iterations=    18 aa     -1.48071         1.17808        -1.65607    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37313990     iterations=    15 aa     -2.34432         1.21573        -1.13857    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.37313990     iterations=    28 aa     0.692564        -2.45454         1.02307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08757883     iterations=    10 aa     -2.44178        0.317749E-01    -2.19347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63586098     iterations=    10 aa     -2.68524        -1.38556       -0.411424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13512338     iterations=    25 aa     0.120751         2.09448         1.10075    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.37313990     iterations=    14 aa     0.261988        0.850130        0.945973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04153411     iterations=    11 aa    -0.421930        0.394158E-01    -2.66988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77132054     iterations=    10 aa      1.48251       -0.190229        0.960786E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35684534     iterations=    12 aa     -2.05096       -0.972427       -0.101499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15443561     iterations=    11 aa     0.597783        -1.33374         2.07247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13512338     iterations=    10 aa      2.00435       -0.984628        -1.40010    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.42530070     iterations=    13 aa     0.966722        0.549085E-01     1.85445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37313990     iterations=    15 aa     -2.15477       -0.860625       -0.398253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15672794     iterations=    17 aa    -0.249162        -2.34011        -1.13825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35684534     iterations=    12 aa     -1.48468         2.41784        -1.32492    
guidesymopt> BEST orientation guidesym value     -20.42530070     for aa     0.9667215838        0.5490853358E-01     1.854449257     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2798633     RMS=    0.6479736260E-02
guidesymcheck> mean and sd:         0.4776498122        0.3691094724 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4829764955        0.4315682377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.7472983433        4.0153208245       -3.5752035323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60520 E=    -119.349569473887     steps=   95 RMS= 0.71674E-02 Markov E=    -120.279863258205     t=     3650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60521 E=    -118.748579464392     steps=  187 RMS= 0.74112E-02 Markov E=    -120.279863258205     t=     3650.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60522 E=    -119.030128680736     steps=  102 RMS= 0.65611E-02 Markov E=    -120.279863258205     t=     3651.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60523 E=    -119.483930635582     steps=  129 RMS= 0.68162E-02 Markov E=    -120.279863258205     t=     3651.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60524 E=    -119.998021536378     steps=   99 RMS= 0.56012E-02 Markov E=    -120.279863258205     t=     3651.1
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60525 E=    -119.812011589104     steps=   96 RMS= 0.59938E-02 Markov E=    -120.279863258205     t=     3651.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60526 E=    -119.800581223249     steps=  141 RMS= 0.74562E-02 Markov E=    -120.279863258205     t=     3651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60527 E=    -119.309947617166     steps=  115 RMS= 0.72006E-02 Markov E=    -120.279863258205     t=     3651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60528 E=    -120.486514144865     steps=   60 RMS= 0.64094E-02 Markov E=    -120.279863258205     t=     3651.4
guidesymopt> initial guidesym value for identity orientation=    -19.90887564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08655562    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24102042     iterations=    14 aa     0.682343E-01     1.22335        -1.22893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19399197     iterations=     8 aa     -2.12227       -0.834978       -0.938753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19399197     iterations=     8 aa    -0.799326        0.933448         1.93379    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51095478     iterations=     9 aa     -2.35818         1.33144        -1.19019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11998076     iterations=     8 aa    -0.140887       -0.357727        0.326916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29178710     iterations=    18 aa     -1.07821        0.212308        0.868568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30360064     iterations=    16 aa     -1.08742        0.723172        -2.21289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18880904     iterations=     9 aa      1.58087        -1.27154         2.37042    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57546132     iterations=    11 aa     -2.06573         1.15091        0.372573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04599161     iterations=     8 aa    -0.876916         1.57845        0.534904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11998076     iterations=    14 aa    -0.496270        0.139284        -2.56622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91225048     iterations=    12 aa     -1.45033         1.32545        -1.69431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24102042     iterations=     9 aa     -1.40597        -1.95034        -1.46555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11998076     iterations=     9 aa    -0.395424       -0.130966        -1.40194    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57546132     iterations=     9 aa     -2.33425        -1.59981         1.20483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14585312     iterations=    22 aa     -2.04474        -2.65993        0.197717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85786884     iterations=    15 aa     0.936504        -1.46218        -2.02742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11985751     iterations=    13 aa     -1.81427        0.605030         1.76449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51095478     iterations=    11 aa    -0.561891        0.954831         2.34758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85786884     iterations=    15 aa     -1.69894       -0.504827        0.375696E-01
guidesymopt> BEST orientation guidesym value     -20.57546132     for aa     -2.334251319        -1.599810103         1.204829603     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4865141     RMS=    0.6409415567E-02
guidesymcheck> mean and sd:         0.4396475073        0.3010473931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4516284586        0.3125641591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60529 E=    -119.596554420577     steps=   76 RMS= 0.48417E-02 Markov E=    -120.486514144865     t=     3651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60530 E=    -119.139047366315     steps=  139 RMS= 0.65142E-02 Markov E=    -120.486514144865     t=     3651.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60531 E=    -120.174100616503     steps=   82 RMS= 0.65121E-02 Markov E=    -120.486514144865     t=     3651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60532 E=    -119.588494358483     steps=   66 RMS= 0.65860E-02 Markov E=    -120.486514144865     t=     3651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60533 E=    -119.475456497279     steps=  104 RMS= 0.72483E-02 Markov E=    -120.486514144865     t=     3651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60534 E=    -120.493924944457     steps=  136 RMS= 0.68033E-02 Markov E=    -120.486514144865     t=     3651.7
guidesymopt> initial guidesym value for identity orientation=    -19.81966942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03660265    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12876494     iterations=    10 aa      1.07876         1.32160        -1.19539    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48827044     iterations=    20 aa     0.142714        0.818821         1.09195    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48827044     iterations=    15 aa     0.923402       -0.557518        -2.54042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12876494     iterations=    10 aa     0.601716        -1.47215        0.464764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24249641     iterations=    11 aa     0.252526        -1.23173        -1.78804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30798066     iterations=    15 aa    -0.377769        -1.02182        0.514862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22559337     iterations=    12 aa    -0.850993         2.75765        0.403572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35058124     iterations=     8 aa     -1.10484       -0.728681       -0.785738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23604960     iterations=    11 aa      1.77607        -1.99207        -1.76041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10724289     iterations=    14 aa    -0.267326        -1.99404        0.882754    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48827044     iterations=    12 aa     0.710848        0.371935       -0.641457    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50374186     iterations=     9 aa     0.975068        0.798496         2.88726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23225449     iterations=     8 aa     -2.33244        0.509654       -0.636487    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50374186     iterations=    12 aa     -1.00328         2.10351       -0.238206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68689802     iterations=     9 aa     -1.05795        -1.01210         1.02372    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48827044     iterations=    12 aa     0.822735        0.163612        -1.18020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09611605     iterations=    15 aa    -0.216303         1.16543       -0.762397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12876494     iterations=     9 aa    -0.671629         1.44754        0.537169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48827044     iterations=    13 aa    -0.689610        -2.29753        0.441150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22559337     iterations=    13 aa    -0.374613       -0.108741        -1.39704    
guidesymopt> BEST orientation guidesym value     -20.50374186     for aa     0.9750683909        0.7984962333         2.887255461     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4939249     RMS=    0.6803269034E-02
guidesymcheck> mean and sd:         0.4800899899        0.3764968318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.9445898664        1.9445898664       -3.5373981485
guidesymcheck> mean and sd:         0.4765683406        0.3640920302 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.6813088353        2.1815142409       -3.6782806690
       5        1.7201512145        3.1788372168       -3.3820722296
guidesymcheck> suggest replacing atom        5 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60535 E=     -120.4871433611 steps=   51 RMS= 0.67395E-02                               t=     3651.8
guidesymcheck> suggest replacing atom       61 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60536 E=     -120.4868074646 steps=   57 RMS= 0.55443E-02                               t=     3651.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60537 E=    -120.041009072901     steps=  128 RMS= 0.68322E-02 Markov E=    -120.493924944457     t=     3651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60538 E=    -120.487134950155     steps=   66 RMS= 0.59613E-02 Markov E=    -120.493924944457     t=     3652.0
guidesymopt> initial guidesym value for identity orientation=    -19.79313465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52993550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26059714     iterations=    10 aa     0.452821         2.78021        0.198598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26059714     iterations=    10 aa    -0.437343        0.930696E-01    -2.38069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44402309     iterations=    15 aa     -1.86421        -1.43665       -0.120352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83137017     iterations=     8 aa    -0.746641        0.125189         1.95286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44402309     iterations=    23 aa      2.20528        -1.95479         1.22806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09430840     iterations=    10 aa      1.57591       -0.308500E-01     1.30010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92195369     iterations=    16 aa      1.35157       -0.217942       -0.699752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44402309     iterations=    10 aa    -0.280193        0.920188         2.03890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09430840     iterations=    11 aa     0.573376        -1.34328       -0.562001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26059714     iterations=    12 aa     0.559597         2.75660        0.180627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15465088     iterations=     9 aa    -0.289002        -1.39827       -0.579085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92195369     iterations=    13 aa     0.964580         1.00956        0.930944    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52993550     iterations=    13 aa     0.490372         2.44635       -0.832322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28694359     iterations=    10 aa     -1.11223       -0.105359         1.35758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09430840     iterations=     9 aa     0.520909        -1.37102       -0.627642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71837574     iterations=     6 aa    -0.426075       -0.667695       -0.790388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44402309     iterations=    10 aa     -2.06205         2.02142        -1.20582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26059714     iterations=    23 aa      2.93311       -0.276203       -0.458118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29363865     iterations=    13 aa     0.764624         1.94582        0.312469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22162571     iterations=    10 aa     -1.31142        0.204390        -1.57049    
guidesymopt> BEST orientation guidesym value     -20.52993550     for aa      1.809030267         2.088645423        -1.177474155     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4871350     RMS=    0.5961269692E-02
guidesymcheck> mean and sd:         0.4662652048        0.3560612529 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.6838800431        1.6838800431       -3.6971007007
       5        1.7308962052        1.7308962052       -3.3898849816
guidesymcheck> suggest replacing atom        5 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60539 E=     -120.4861396322 steps=   57 RMS= 0.58248E-02                               t=     3652.0
guidesymcheck> suggest replacing atom       61 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60540 E=     -120.4861835292 steps=   64 RMS= 0.56664E-02                               t=     3652.1
guidesymcheck> mean and sd:         0.4724286003        0.3704617066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8893507801        2.3419797424       -3.4862233199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60541 E=    -120.485989318194     steps=   78 RMS= 0.56193E-02 Markov E=    -120.487134950155     t=     3652.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60542 E=    -119.641963215253     steps=   95 RMS= 0.73129E-02 Markov E=    -120.485989318194     t=     3652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60543 E=    -120.191398376432     steps=   72 RMS= 0.71843E-02 Markov E=    -120.485989318194     t=     3652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60544 E=    -120.485771305649     steps=   55 RMS= 0.72204E-02 Markov E=    -120.485989318194     t=     3652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60545 E=    -119.064051097637     steps=  163 RMS= 0.73327E-02 Markov E=    -120.485771305649     t=     3652.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60546 E=    -119.565683595612     steps=   80 RMS= 0.68790E-02 Markov E=    -120.485771305649     t=     3652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60547 E=    -119.522819762514     steps=   74 RMS= 0.74331E-02 Markov E=    -120.485771305649     t=     3652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60548 E=    -120.485832751716     steps=   63 RMS= 0.75101E-02 Markov E=    -120.485771305649     t=     3652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60549 E=    -120.306493818605     steps=   61 RMS= 0.49720E-02 Markov E=    -120.485832751716     t=     3652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60550 E=    -120.485887131000     steps=   73 RMS= 0.62860E-02 Markov E=    -120.485832751716     t=     3652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60551 E=    -119.683660991731     steps=  126 RMS= 0.79019E-02 Markov E=    -120.485887131000     t=     3652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60552 E=    -120.485433674399     steps=   49 RMS= 0.77752E-02 Markov E=    -120.485887131000     t=     3652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60553 E=    -120.464797610392     steps=   83 RMS= 0.71191E-02 Markov E=    -120.485433674399     t=     3652.7
guidesymopt> initial guidesym value for identity orientation=    -19.66104445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13720133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71592373     iterations=     9 aa     -1.54904       -0.772132         1.00138    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30770431     iterations=    15 aa     -2.53379       -0.439546        0.970816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90932923     iterations=    13 aa      2.50758       -0.213978        -1.76961    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53803089     iterations=    10 aa     0.143205        0.941514         1.25203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87925344     iterations=    10 aa     -1.37723         2.33157        0.720324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89015162     iterations=    11 aa     -1.18211       -0.813577       -0.428752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13720133     iterations=     9 aa      2.60478       -0.251400        -1.16933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95211306     iterations=    10 aa     0.980657        -1.09477         1.04805    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84051126     iterations=     9 aa     -1.04740        -1.37054        0.790967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04303143     iterations=    16 aa     0.143225E-01    -1.28240        -2.09545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00533548     iterations=    11 aa     -2.46327         1.68390        0.310007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87486943     iterations=    17 aa      1.77413        0.935409        0.427768E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00533548     iterations=     9 aa     -3.12240       -0.408104        0.393652    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53803089     iterations=    15 aa     0.905327        0.197273       -0.990786    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28365619     iterations=     7 aa     0.990268        0.794252E-02     1.29216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98047582     iterations=    15 aa    -0.390904         1.87099       -0.776475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07323668     iterations=     7 aa    -0.817697       -0.174245        -1.26122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16395075     iterations=    12 aa     -2.00975        -1.61562        -1.67551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16395075     iterations=     8 aa      1.87790       -0.833987        0.683855    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30770431     iterations=    11 aa     -2.44196        0.264673        0.746990    
guidesymopt> BEST orientation guidesym value     -20.53803089     for aa     0.9053274056        0.1972729540       -0.9907863082     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4647976     RMS=    0.7119132857E-02
guidesymcheck> mean and sd:         0.4890719245        0.3991379490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.1019085582        2.1019085582       -3.5003924576
guidesymcheck> mean and sd:         0.5020730670        0.4461346094 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.5078680973        3.6118121089       -3.2508430983
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60554 E=    -120.356477304463     steps=   87 RMS= 0.64980E-02 Markov E=    -120.464797610392     t=     3652.8
guidesymopt> initial guidesym value for identity orientation=    -19.56474029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09424797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88506497     iterations=    11 aa    -0.915471        -2.34604       -0.801109    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31403002     iterations=    13 aa    -0.268218         1.05829         2.10122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06130650     iterations=    12 aa      1.42340         2.53461       -0.140990    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93777118     iterations=     9 aa     0.139013E-01   -0.910421        0.911102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01012619     iterations=    10 aa     0.741247        -1.45542        0.550986    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31403002     iterations=    11 aa    -0.424152         1.07065         2.32889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08327755     iterations=     6 aa    -0.326830        -1.45468        0.826362    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80405806     iterations=    10 aa     -1.58970        0.128558       -0.543863E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96922754     iterations=    12 aa     0.672876         1.99868        0.589447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01012619     iterations=    18 aa     -1.35146        -1.21505        -1.43082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06130650     iterations=    18 aa     0.324729       -0.116426         2.66751    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16976101     iterations=    12 aa     -1.17370        0.342396         1.19513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96922754     iterations=    10 aa      2.11654        0.330059       -0.741033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08327755     iterations=    12 aa     -1.60757        0.674219E-01    -1.42392    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84717106     iterations=    17 aa      1.59681       -0.380725        0.128725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16976101     iterations=     9 aa      2.28002        0.920563         1.53544    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13825500     iterations=    13 aa    -0.263990        -2.05159        0.812245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01012619     iterations=    12 aa     -1.82263       -0.820308        -1.83950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80932598     iterations=     7 aa     0.741358        -1.11277         1.19660    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.31403002     iterations=     8 aa     0.404317        -2.48010         1.03149    
guidesymopt> BEST orientation guidesym value     -20.31403002     for aa    -0.4241524523         1.070653439         2.328889111     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3564773     RMS=    0.6497970441E-02
guidesymcheck> mean and sd:         0.4628640379        0.3604411684 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7477001331        1.7477001331       -3.3965884407
guidesymcheck> mean and sd:         0.4746710171        0.3845052634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.0485016183        2.3880581197       -2.9922542551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60555 E=    -120.670935406651     steps=   89 RMS= 0.51824E-02 Markov E=    -120.356477304463     t=     3652.9
guidesymopt> initial guidesym value for identity orientation=    -19.68662773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21682904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92183453     iterations=    14 aa     0.555608        0.963682        -2.67627    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41883849     iterations=    10 aa    -0.382012         1.03841         2.29942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03622259     iterations=    12 aa      2.00386       -0.626968        0.812951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16368977     iterations=    13 aa     0.969634       -0.497520       -0.162555    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16368977     iterations=    11 aa     -1.86971        0.849270       -0.530294E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02708343     iterations=    14 aa     0.851016E-02    -1.64270       -0.163275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84289216     iterations=    13 aa    -0.422579         1.97048        -1.85521    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41883849     iterations=    16 aa     0.917779        0.143432E-01    -1.23745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75459661     iterations=    10 aa     0.383364        -1.85290        -1.56123    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41883849     iterations=    20 aa    -0.474750         1.04130         2.43187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00536699     iterations=    12 aa      2.48052       -0.383924       -0.814103    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41883849     iterations=    11 aa     0.330594        -2.50070        0.982817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83780370     iterations=     8 aa     0.736467E-01   -0.311289        -1.19317    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41883849     iterations=    18 aa     0.850549        0.225146       -0.784848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97357020     iterations=    14 aa    -0.852884        -2.58845        -1.22849    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02708343     iterations=     8 aa    -0.793893         1.32029        0.687611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16368977     iterations=    24 aa     0.882470         1.10375         2.23703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02708343     iterations=     8 aa      2.12036       -0.164014         1.94857    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07614708     iterations=    11 aa     -1.52465        0.734944        -2.54097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03622259     iterations=    16 aa     -1.92383        -1.68505        -1.63236    
guidesymopt> BEST orientation guidesym value     -20.41883849     for aa     0.8505493121        0.2251456449       -0.7848479205     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6709354     RMS=    0.5182365046E-02
guidesymcheck> mean and sd:         0.4708018109        0.3713383539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6143563393        1.6143563393       -3.3256008664
guidesymcheck> mean and sd:         0.4671370080        0.3640711749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5828384812        2.5717571083       -3.4005544313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60556 E=    -118.642469223272     steps=  124 RMS= 0.72439E-02 Markov E=    -120.670935406651     t=     3653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60557 E=    -119.881534308486     steps=  101 RMS= 0.55382E-02 Markov E=    -120.670935406651     t=     3653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60558 E=    -120.531399681002     steps=   63 RMS= 0.70328E-02 Markov E=    -120.670935406651     t=     3653.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60559 E=    -120.026823842709     steps=   91 RMS= 0.66732E-02 Markov E=    -120.670935406651     t=     3653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60560 E=    -120.171104199298     steps=   75 RMS= 0.66630E-02 Markov E=    -120.670935406651     t=     3653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60561 E=    -119.913651974645     steps=   99 RMS= 0.64562E-02 Markov E=    -120.670935406651     t=     3653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60562 E=    -119.925815186352     steps=   76 RMS= 0.77091E-02 Markov E=    -120.670935406651     t=     3653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60563 E=    -120.782224814121     steps=   58 RMS= 0.60632E-02 Markov E=    -120.670935406651     t=     3653.3
guidesymopt> initial guidesym value for identity orientation=    -19.71420207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29419366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13196475     iterations=     8 aa    -0.228900        -1.47464        0.918853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84241034     iterations=    10 aa      2.62504         1.79739       -0.443658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87893896     iterations=     7 aa    -0.336825        -2.13179        -2.00332    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87346697     iterations=     9 aa     0.388133       -0.441143        -2.79717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89907501     iterations=    11 aa     -2.13873       -0.314392         1.34664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08452033     iterations=    14 aa     0.572871E-01   -0.459853        0.966106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80256314     iterations=     6 aa     -1.23439        0.545848        -1.56109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80256314     iterations=    10 aa    -0.221525         2.28691         1.44196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80256314     iterations=    21 aa      1.06228        -1.54996         2.75207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09924445     iterations=    13 aa     0.679285        -1.22004        0.591093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94667940     iterations=    10 aa     0.289229         1.95864        0.479843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93606211     iterations=    11 aa    -0.851722       -0.645736       -0.637158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25338527     iterations=    10 aa      1.10701        0.442773       -0.740863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87346697     iterations=    17 aa     -1.70082        -2.15781        0.183151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05544226     iterations=    14 aa    -0.491315         1.02108       -0.312236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84576040     iterations=    20 aa      1.44439         2.05339       -0.682093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80256314     iterations=    10 aa    -0.898467         1.44336        -2.50034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87346697     iterations=     8 aa     0.440896       -0.487655E-01    -1.35339    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.29419366     iterations=    10 aa     0.887265       -0.182135         1.23782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89907501     iterations=     9 aa      1.35021         1.88441        -1.60515    
guidesymopt> BEST orientation guidesym value     -20.29419366     for aa     -2.426947908        0.1873799485        0.7739974278     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7822248     RMS=    0.6063172481E-02
guidesymcheck> mean and sd:         0.4761072130        0.3665567643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.3087364315        2.3087364315       -3.3506000402
guidesymcheck> mean and sd:         0.4657277449        0.3225440284 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5616643902        3.8704008217       -3.3506000402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60564 E=    -120.689276485609     steps=   96 RMS= 0.77771E-02 Markov E=    -120.782224814121     t=     3653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60565 E=    -119.905543221252     steps=   60 RMS= 0.70472E-02 Markov E=    -120.782224814121     t=     3653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60566 E=    -119.430516571425     steps=  106 RMS= 0.62969E-02 Markov E=    -120.782224814121     t=     3653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60567 E=    -119.521599847026     steps=  114 RMS= 0.74675E-02 Markov E=    -120.782224814121     t=     3653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60568 E=    -120.532133774055     steps=   94 RMS= 0.62639E-02 Markov E=    -120.782224814121     t=     3653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60569 E=    -119.944981276489     steps=   66 RMS= 0.62129E-02 Markov E=    -120.782224814121     t=     3653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60570 E=    -119.832704005759     steps=   82 RMS= 0.54411E-02 Markov E=    -120.782224814121     t=     3653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60571 E=    -120.804288989852     steps=  107 RMS= 0.71202E-02 Markov E=    -120.782224814121     t=     3653.7
guidesymopt> initial guidesym value for identity orientation=    -19.60766729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93515543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03733036     iterations=    19 aa     0.622820        -1.99496       -0.397053    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93515543     iterations=    11 aa      1.91588        -2.22055        -1.46807    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23590693     iterations=    10 aa      1.10149        0.270576         1.82462    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23742926     iterations=     9 aa    -0.235313         1.34193         1.66954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93515543     iterations=    11 aa    -0.815108       -0.493661       -0.593004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77245706     iterations=     8 aa    -0.243008        -2.25128         2.12315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08181513     iterations=    13 aa      1.78567        0.784294        -1.75718    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.28693374     iterations=    10 aa      1.03259       -0.166401        -1.52246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87647278     iterations=    11 aa    -0.444703        0.610713       -0.766726E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.46270325     iterations=     6 aa     0.151518        0.391038        -2.84322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08181513     iterations=     9 aa      1.50319       -0.919071         1.51477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23590693     iterations=     9 aa      1.04075        0.932136         2.65790    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80127665     iterations=    11 aa    -0.877610E-03    -1.46043         1.98470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77245706     iterations=    10 aa    -0.662942        -1.96850         1.89027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93809114     iterations=     7 aa      2.10326       -0.131974        0.689139    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.28693374     iterations=    15 aa     0.461850        -2.43822         1.11351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.51303286     iterations=    27 aa      1.37987        0.479597       -0.565540E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72974182     iterations=     8 aa     -2.62054        0.323054        -1.48590    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.28693374     iterations=    10 aa      1.50309        -2.28478         1.37948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93515543     iterations=    23 aa      2.03228        0.953648       -0.470358    
guidesymopt> BEST orientation guidesym value     -20.28693374     for aa      1.503091958        -2.284784822         1.379483308     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8042890     RMS=    0.7120244278E-02
guidesymcheck> mean and sd:         0.4980526972        0.3812267779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6476620038        1.6476620038       -2.9405704322
guidesymcheck> mean and sd:         0.4841980356        0.3504859659 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60572 E=    -120.806750548068     steps=   69 RMS= 0.72129E-02 Markov E=    -120.804288989852     t=     3653.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60573 E=    -120.269172829079     steps=  109 RMS= 0.70777E-02 Markov E=    -120.806750548068     t=     3653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60574 E=    -120.294331712456     steps=  106 RMS= 0.77293E-02 Markov E=    -120.806750548068     t=     3653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60575 E=    -120.494900881755     steps=   52 RMS= 0.76376E-02 Markov E=    -120.806750548068     t=     3653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60576 E=    -119.990795150169     steps=   70 RMS= 0.76352E-02 Markov E=    -120.806750548068     t=     3654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60577 E=    -118.096729910755     steps=  121 RMS= 0.79392E-02 Markov E=    -120.806750548068     t=     3654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60578 E=    -119.259851444777     steps=   98 RMS= 0.68868E-02 Markov E=    -120.806750548068     t=     3654.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60579 E=    -119.983315613662     steps=   61 RMS= 0.79302E-02 Markov E=    -120.806750548068     t=     3654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60580 E=    -120.605004902322     steps=  106 RMS= 0.73930E-02 Markov E=    -120.806750548068     t=     3654.2
guidesymopt> initial guidesym value for identity orientation=    -19.78292611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56031993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06394240     iterations=     9 aa      1.81195        0.299255        0.240194E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14761214     iterations=    19 aa      1.49268        0.172406        0.310412    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42602849     iterations=     9 aa     0.127703       -0.888685         1.51569    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56031993     iterations=    18 aa     -1.08030       -0.692351         2.30323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53291306     iterations=    17 aa     -1.94151        0.595672        0.488602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50884995     iterations=    10 aa    -0.878023        -1.36601       -0.936236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95572337     iterations=    12 aa      1.25547       -0.652567       -0.947218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42602849     iterations=     9 aa      2.52321       -0.913875        -1.09039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05331815     iterations=    10 aa    -0.388703        -1.34158        0.820735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98420341     iterations=    10 aa     0.597179E-01     1.96904        -2.00298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42602849     iterations=     8 aa    -0.202617       -0.805660        0.787293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78737751     iterations=    12 aa     0.682923         1.19257       -0.353432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10141802     iterations=    11 aa      2.90487       -0.362187       -0.457745    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56031993     iterations=    16 aa    -0.702902        0.685633       -0.108963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98420341     iterations=    18 aa     -1.38072        0.670707       -0.304263    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56031993     iterations=    15 aa     -2.58671        -1.61080        -1.55526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91967479     iterations=    16 aa      1.61964        -2.55419        0.407370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10141802     iterations=    13 aa     0.340135         2.80092        0.257192    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98420341     iterations=     6 aa      1.45358         1.05871         1.33867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95563730     iterations=    12 aa     -2.52035        -1.25055        0.621371    
guidesymopt> BEST orientation guidesym value     -20.56031993     for aa     -1.080300591       -0.6923511561         2.303231224     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6050049     RMS=    0.7393007377E-02
guidesymcheck> mean and sd:         0.4914944611        0.3855626566 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9067475899        1.9067475899       -3.8274266644
guidesymcheck> mean and sd:         0.4189043280        0.3023013882 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.3870316377        1.7228166143       -3.6785424203
       8        1.5542696911        2.5172840037       -3.3896325922
guidesymcheck> suggest replacing atom        8 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60581 E=     -120.4696258971 steps=  124 RMS= 0.68710E-02                               t=     3654.3
guidesymcheck> suggest replacing atom       16 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60582 E=     -119.5456329143 steps=   70 RMS= 0.64935E-02                               t=     3654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60583 E=    -119.775403030799     steps=   92 RMS= 0.69377E-02 Markov E=    -120.605004902322     t=     3654.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60584 E=    -120.064697379457     steps=  114 RMS= 0.61761E-02 Markov E=    -120.605004902322     t=     3654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60585 E=    -120.603790684142     steps=   68 RMS= 0.72636E-02 Markov E=    -120.605004902322     t=     3654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60586 E=    -120.603362530118     steps=   60 RMS= 0.66803E-02 Markov E=    -120.603790684142     t=     3654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60587 E=    -118.969818671419     steps=  171 RMS= 0.66157E-02 Markov E=    -120.603362530118     t=     3654.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60588 E=    -120.427759485240     steps=   88 RMS= 0.68035E-02 Markov E=    -120.603362530118     t=     3654.7
guidesymopt> initial guidesym value for identity orientation=    -20.10304935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77790140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36169234     iterations=    11 aa      2.06978        0.950092       -0.953566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36169234     iterations=    20 aa     -1.36869        0.950734E-01    -2.36208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39726637     iterations=    22 aa     -1.76146       -0.819445        -1.94509    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77790140     iterations=    10 aa     -1.13705         2.91914        -1.51738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46236268     iterations=    17 aa     -2.05585         1.75975         1.35074    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77790140     iterations=     9 aa      1.08912       -0.264287        -1.79320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61134367     iterations=    17 aa      2.25752         1.62878         1.08727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61134367     iterations=    10 aa    -0.660956        0.385120        0.400469    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77790140     iterations=    13 aa     -1.30697         2.77035        -1.52052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71293957     iterations=     9 aa      1.03244         1.25057         2.56655    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77790140     iterations=     8 aa      1.05544       -0.319624E-01    -1.42138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17999591     iterations=     7 aa     0.442052        -1.79133        -1.86948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15985643     iterations=    14 aa     0.374544         2.11155        -2.45835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46236268     iterations=     9 aa     -1.21559         2.16787         1.10850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39726637     iterations=    13 aa      1.46261       -0.872423         1.35538    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05681809     iterations=     9 aa    -0.396331       -0.563788        0.835131    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77790140     iterations=     8 aa     -2.34288        0.413284       -0.985385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83165232     iterations=     9 aa     0.927947         3.30946        0.194340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63745233     iterations=    15 aa     -1.08688       -0.105325E-01     1.24747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23556487     iterations=    11 aa     0.404028       -0.157197         2.61890    
guidesymopt> BEST orientation guidesym value     -20.77790140     for aa     -2.342882157        0.4132844409       -0.9853852103     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4277595     RMS=    0.6803465821E-02
guidesymcheck> mean and sd:         0.4571714330        0.3292774799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.7904950901        1.7904950901       -3.6724530972
guidesymcheck> mean and sd:         0.4338515495        0.2971180876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3375939163        1.9625163189       -3.5043219613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60589 E=    -120.856106256161     steps=   74 RMS= 0.49553E-02 Markov E=    -120.427759485240     t=     3654.7
guidesymopt> initial guidesym value for identity orientation=    -20.07859256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91978232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91978232     iterations=    10 aa     0.785174        -2.18668       -0.494086    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91978232     iterations=     8 aa     0.478648        -2.30859       -0.632308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09254976     iterations=     9 aa      2.38628         1.72116       -0.952702    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91978232     iterations=     9 aa      2.26983       -0.536829        0.534954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00511878     iterations=     9 aa     -1.04905         1.04915       -0.968627    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94651683     iterations=    11 aa      1.05255       -0.166750        -1.66593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48536067     iterations=     9 aa     -1.24422        0.714638        -2.68312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55993560     iterations=    17 aa      2.60360        0.787517        0.799465    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01526900     iterations=    22 aa      1.10598       -0.229455        0.865829    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01526900     iterations=    17 aa     -2.17816       -0.742727         1.18575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91978232     iterations=    10 aa      1.99622        -1.11385        0.252663    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01526900     iterations=    23 aa     0.391270         2.28713        -1.22158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55993560     iterations=    20 aa    -0.126110        0.675696        -1.17551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87337906     iterations=     9 aa    -0.484057       -0.593519E-01   -0.344208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55993560     iterations=     9 aa    -0.618441        0.241803        0.777695    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01526900     iterations=    10 aa     -1.65790         1.21023        0.710392E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44690142     iterations=    13 aa     0.916515         1.34088       -0.902279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48536067     iterations=     9 aa      2.01283        0.959120       -0.620925    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01526900     iterations=    11 aa     -2.06708        -1.28742         1.39810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32071608     iterations=     8 aa     -1.11342        0.892041         1.05250    
guidesymopt> BEST orientation guidesym value     -21.01526900     for aa      1.105982081       -0.2294551517        0.8658291141     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.8561063     RMS=    0.4955313364E-02
guidesymcheck> mean and sd:         0.4147444582        0.3417805254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5134969048        1.5134969048       -3.2775449943
guidesymcheck> mean and sd:         0.4521041488        0.4001864101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.9847737197        2.3181424196       -3.6931338813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60590 E=    -119.442580059867     steps=  143 RMS= 0.65909E-02 Markov E=    -120.856106256161     t=     3654.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60591 E=    -120.369193860065     steps=   80 RMS= 0.75088E-02 Markov E=    -120.856106256161     t=     3654.9
guidesymopt> initial guidesym value for identity orientation=    -20.14956907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32972557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83705142     iterations=    11 aa    -0.921224        0.120094E-01     1.14905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83705142     iterations=    20 aa      2.38113        0.246540        0.740554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63041267     iterations=     9 aa      1.01557        -1.41222        0.941304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06062850     iterations=    18 aa    -0.512414        0.988375         2.19928    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32972557     iterations=    18 aa     -2.08685        -1.60180         1.40205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83705142     iterations=    18 aa      2.14530       -0.802565        0.283487    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32972557     iterations=    17 aa     0.952686       -0.351682        0.719408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67095139     iterations=    18 aa      1.29285         1.73495       -0.531379E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32972557     iterations=    15 aa      1.02699         1.05839         2.72676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12627952     iterations=    11 aa     0.490713       -0.475647        -2.07892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09355733     iterations=    11 aa      2.24947         1.11827        -1.52554    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67095139     iterations=    17 aa     -1.19439        0.216758        -2.08693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06502902     iterations=    11 aa    -0.653662         2.61088        -1.33571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20507561     iterations=    13 aa      1.74760        0.760843        0.185456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24510365     iterations=    13 aa      1.84169        0.344081        0.711460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06062850     iterations=     9 aa     0.843305        0.344818       -0.868835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47331708     iterations=     8 aa    -0.580265         1.49523        0.249487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67095139     iterations=    14 aa     0.421687        -1.05732         1.76833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83705142     iterations=    11 aa     -1.98493        -2.16861        -1.35246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45918705     iterations=    11 aa     -1.36807         1.25402       -0.964119    
guidesymopt> BEST orientation guidesym value     -21.32972557     for aa     -2.086847660        -1.601802717         1.402052164     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3691939     RMS=    0.7508822070E-02
guidesymcheck> mean and sd:         0.3658049178        0.2810175829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.2870814639        1.2870814639       -3.0629559716
guidesymcheck> mean and sd:         0.3634901053        0.2648280391 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60592 E=    -120.209645876889     steps=   63 RMS= 0.67759E-02 Markov E=    -120.369193860065     t=     3655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60593 E=    -120.462565178440     steps=  108 RMS= 0.78656E-02 Markov E=    -120.369193860065     t=     3655.0
guidesymopt> initial guidesym value for identity orientation=    -20.10065926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36719557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08095011     iterations=    13 aa     -2.06723       -0.727417       -0.477589    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36719557     iterations=    12 aa    -0.335060        -1.19903        -2.02666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32752993     iterations=    13 aa     0.780158        -2.34777        -1.76710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83890255     iterations=     8 aa    -0.199733        0.899520        -1.08144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08095011     iterations=    15 aa     -1.72350        -1.29334       -0.128072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08095011     iterations=    10 aa     0.610206        0.783705        0.284348    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36719557     iterations=    14 aa    -0.699066        -1.19863        -2.45429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83890255     iterations=    11 aa    -0.997066       -0.194746         1.78992    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36719557     iterations=    15 aa      1.14115        0.379613         1.85922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37724244     iterations=    12 aa     -1.42311       -0.984170        0.847848    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36719557     iterations=    16 aa     -2.18641        0.287353        0.673576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83890255     iterations=    16 aa    -0.676054        0.554502        0.160266    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36719557     iterations=    16 aa     0.759142         2.33833        -1.25921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51534882     iterations=    27 aa     0.252625        -1.16222         1.69591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83890255     iterations=    11 aa     0.270202         1.01318        -1.95861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08095011     iterations=    11 aa    -0.656401        -2.11330        0.588556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08095011     iterations=    11 aa     -2.08025       -0.698218       -0.493882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34762508     iterations=    18 aa     -1.36583         1.45353        -1.21343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08095011     iterations=    19 aa      1.00222        0.244084       -0.942093    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36719557     iterations=    16 aa      1.11578        0.862755E-01     1.42999    
guidesymopt> BEST orientation guidesym value     -21.36719557     for aa    -0.6990658121        -1.198626451        -2.454290793     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4625652     RMS=    0.7865587807E-02
guidesymcheck> mean and sd:         0.3698425477        0.2801032509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5157589883        1.5157589883       -3.1050024695
guidesymcheck> mean and sd:         0.4044986143        0.3499188690 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5136300213        1.9136304237       -3.6466289768
      25        1.5339489682        2.5125354026       -3.7565457813
guidesymcheck> suggest replacing atom       25 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60594 E=     -119.3233664075 steps=   92 RMS= 0.76284E-02                               t=     3655.1
guidesymcheck> suggest replacing atom       24 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60595 E=     -119.8569321278 steps=  111 RMS= 0.76086E-02                               t=     3655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60596 E=    -119.524710636550     steps=  127 RMS= 0.71037E-02 Markov E=    -120.462565178440     t=     3655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60597 E=    -120.899064175041     steps=  146 RMS= 0.68952E-02 Markov E=    -120.462565178440     t=     3655.3
guidesymopt> initial guidesym value for identity orientation=    -19.82204662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85009872    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81445393     iterations=     8 aa      1.72174        0.798823        0.301252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63838146     iterations=    16 aa     -1.37560        -1.75602        0.105710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91262296     iterations=     8 aa    -0.783019         1.26274        0.973627    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85009872     iterations=    13 aa     0.580523       -0.846244       -0.432060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21609494     iterations=    12 aa    -0.975656       -0.254950         1.96682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98677373     iterations=    16 aa     0.281371        0.532551        -2.12297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82924275     iterations=     7 aa     0.776709E-01   -0.353624       -0.240945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22530827     iterations=    13 aa    -0.880400        -2.18319        -1.27669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94424187     iterations=     9 aa      2.92959        0.924671        0.111273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91262296     iterations=    14 aa     -1.99849       -0.646754        -1.68260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85788051     iterations=    10 aa     0.168471        0.379201         1.78336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05536987     iterations=    14 aa     0.325614        -1.00317         1.93028    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63838146     iterations=    12 aa     0.820088        0.434494       -0.598811    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85009872     iterations=    13 aa     -2.26274       -0.794618         1.17323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63838146     iterations=     9 aa    -0.188798         1.03600         1.73345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91262296     iterations=    10 aa    -0.189945         1.40580        0.285308    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20126541     iterations=    15 aa    -0.445028        -2.47202        -1.16294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48467181     iterations=    10 aa     -1.22012        -1.19557         1.76636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39713370     iterations=    12 aa      2.51779         1.68140        -1.08831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22040549     iterations=    10 aa     0.595497        -1.18442         1.92690    
guidesymopt> BEST orientation guidesym value     -20.85009872     for aa     0.5805233006       -0.8462440690       -0.4320603860     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8990642     RMS=    0.6895186710E-02
guidesymcheck> mean and sd:         0.4083362690        0.3345100203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7291791300        1.7291791300       -2.3427066998
guidesymcheck> mean and sd:         0.4318190257        0.3636133382 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60598 E=    -118.574491318539     steps=   79 RMS= 0.62154E-02 Markov E=    -120.899064175041     t=     3655.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60599 E=    -119.339210738358     steps=   84 RMS= 0.72978E-02 Markov E=    -120.899064175041     t=     3655.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60600 E=    -120.264815824022     steps=  118 RMS= 0.66313E-02 Markov E=    -120.899064175041     t=     3655.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60601 E=    -120.181820716078     steps=   74 RMS= 0.78696E-02 Markov E=    -120.899064175041     t=     3655.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60602 E=    -119.774802163583     steps=  168 RMS= 0.72593E-02 Markov E=    -120.899064175041     t=     3655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60603 E=    -120.883914792980     steps=   69 RMS= 0.71500E-02 Markov E=    -120.899064175041     t=     3655.7
guidesymopt> initial guidesym value for identity orientation=    -19.81805433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89357897    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91083301     iterations=     8 aa    -0.222525         1.38910        0.289139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66098995     iterations=    16 aa     -2.12249       -0.779048       -0.480387    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89357897     iterations=    19 aa    -0.468617E-01    -1.14261        -1.58719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66098995     iterations=    11 aa     0.620300        -2.38522         1.05420    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89357897     iterations=    11 aa     -2.28437       -0.602229         1.09608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66098995     iterations=     9 aa     0.798548        -2.36998         1.11210    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89357897     iterations=    35 aa     0.397234         2.33577        -1.10920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94479841     iterations=    11 aa      1.14962       -0.918211       -0.873380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66098995     iterations=    14 aa     -1.38689        -1.73309        0.114184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66098995     iterations=    11 aa    -0.414022        -2.26034        0.643654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73199462     iterations=    13 aa     -1.46827        -1.30477        0.642631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83371398     iterations=    12 aa    -0.942709        -1.13822        -1.66941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21162630     iterations=    10 aa     0.998487        -1.09339         2.37092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70195534     iterations=     6 aa     0.342386        0.103764        -1.88238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18611090     iterations=     7 aa      2.02528         1.73761         1.62930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21162630     iterations=    12 aa     -1.45582         1.96053         1.42484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21775167     iterations=    13 aa      1.25260        -1.93563       -0.212189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66098995     iterations=    14 aa     0.457032E-01    -2.36220        0.842344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18611090     iterations=    11 aa      1.99411       -0.682101        0.636919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66098995     iterations=    16 aa     -2.24205         1.42144        -1.29237    
guidesymopt> BEST orientation guidesym value     -20.89357897     for aa      1.420502044         2.201092052        -1.433659139     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8839148     RMS=    0.7150045437E-02
guidesymcheck> mean and sd:         0.4282586793        0.3689845992 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4061983181        0.3350821960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.6694089292        2.4053120344       -2.3761447891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60604 E=    -120.942173251265     steps=  177 RMS= 0.56976E-02 Markov E=    -120.883914792980     t=     3655.8
guidesymopt> initial guidesym value for identity orientation=    -20.26028551    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41446540    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21830102     iterations=    12 aa    -0.410466E-02    -1.34724         1.54610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02219305     iterations=     6 aa     0.540513         1.37632         1.80340    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41446540     iterations=    21 aa     -1.14354        0.396516        0.809846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29990515     iterations=     7 aa      1.60135        -2.75487       -0.588288E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27016078     iterations=     9 aa    -0.960891E-01    0.578714         1.11247    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42801339     iterations=    16 aa     -1.42354         1.54468        0.566650E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13558846     iterations=    13 aa      1.74658        0.921215         1.33812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41446540     iterations=    29 aa      1.98332       -0.483806        0.713929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30450831     iterations=    10 aa     0.916183        0.338569        -1.28663    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39694107     iterations=     9 aa      1.02889       -0.673964        -2.23945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29990515     iterations=    10 aa    -0.840368E-01    0.371452E-03    -2.83770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91632751     iterations=    12 aa      1.54512        0.296325        0.298748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39694107     iterations=    17 aa      1.01792       -0.729515        -2.31109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41446540     iterations=    12 aa      2.15120        0.217816         1.11992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02219305     iterations=    12 aa      1.03612       -0.930233        -1.47547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28362897     iterations=    14 aa    -0.644990       -0.759850        -2.69699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92386726     iterations=     7 aa    -0.403810       -0.232510       -0.335605E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41446540     iterations=    14 aa      1.04260        -1.68427       -0.290121    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.45337868     iterations=    16 aa     0.994916        -2.12151       -0.619690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74942365     iterations=     8 aa    -0.255780       -0.543258        0.914530E-01
guidesymopt> BEST orientation guidesym value     -20.45337868     for aa     0.9949162724        -2.121506442       -0.6196904987     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9421733     RMS=    0.5697599312E-02
guidesymcheck> mean and sd:         0.4947918259        0.3701251874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8087139314        1.8087139314       -2.9938823829
guidesymcheck> mean and sd:         0.5066615514        0.4214773150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.4573008036        4.0200868967       -3.7627641335
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60605 E=    -120.931066552992     steps=   63 RMS= 0.72956E-02 Markov E=    -120.942173251265     t=     3655.9
guidesymopt> initial guidesym value for identity orientation=    -20.24631997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49317695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74980189     iterations=    12 aa     -1.73365        -1.02459         1.87978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15066747     iterations=    12 aa     -1.44886        0.788633E-01     1.72342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38365963     iterations=    12 aa     -1.97288         1.67245        -1.41569    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49317695     iterations=    16 aa    -0.133093E-01     1.03740        -1.81448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98958546     iterations=    13 aa     0.728323         1.73866       -0.484880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98958546     iterations=    12 aa     0.310196E-01    -1.28546        0.120084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08386176     iterations=    11 aa     -1.11305       -0.643203       -0.812979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85274066     iterations=    11 aa    -0.806330        0.330095        -2.77275    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98958546     iterations=     7 aa    -0.450345        -1.22259       -0.526312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16550149     iterations=     7 aa    -0.867517       -0.817547        0.160727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38365963     iterations=    14 aa     0.139131         1.11139         1.40740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26404008     iterations=    15 aa    -0.355540E-01   -0.864109E-02    -1.90474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98958546     iterations=     6 aa     0.733359        -1.14441         1.04897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84787712     iterations=     7 aa     -1.37255        -1.39876         1.22944    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37184926     iterations=    10 aa     -1.95458        0.911953        0.496386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99804921     iterations=     8 aa     -1.30207        -2.56329       -0.773046    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49317695     iterations=    18 aa      1.27143         2.65304         1.38687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05199998     iterations=    12 aa     0.254430         1.75239        -1.95751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30266958     iterations=    15 aa      1.62244         2.29725       -0.993237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94161567     iterations=    23 aa     -1.15254         1.28229        -1.32320    
guidesymopt> BEST orientation guidesym value     -20.49317695     for aa      1.271433675         2.653043769         1.386869955     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9310666     RMS=    0.7295630415E-02
guidesymcheck> mean and sd:         0.5090770889        0.3901051404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.8886506002        1.8886506002       -2.7304082640
guidesymcheck> mean and sd:         0.5120133879        0.4420019790 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.9393242834        4.5766630847       -3.8624160327
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60606 E=    -120.464652301859     steps=   49 RMS= 0.69522E-02 Markov E=    -120.931066552992     t=     3656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60607 E=    -119.675133061685     steps=   87 RMS= 0.72854E-02 Markov E=    -120.931066552992     t=     3656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60608 E=    -119.577284510987     steps=   93 RMS= 0.67939E-02 Markov E=    -120.931066552992     t=     3656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60609 E=    -119.850566038834     steps=  129 RMS= 0.76807E-02 Markov E=    -120.931066552992     t=     3656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60610 E=    -119.592393779026     steps=   97 RMS= 0.71161E-02 Markov E=    -120.931066552992     t=     3656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60611 E=    -118.825319920207     steps=  107 RMS= 0.58969E-02 Markov E=    -120.931066552992     t=     3656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60612 E=    -120.931266454432     steps=   59 RMS= 0.69530E-02 Markov E=    -120.931066552992     t=     3656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60613 E=    -120.932038657292     steps=   74 RMS= 0.56222E-02 Markov E=    -120.931266454432     t=     3656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60614 E=    -120.223791452969     steps=   96 RMS= 0.56938E-02 Markov E=    -120.932038657292     t=     3656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60615 E=    -120.396534730724     steps=  119 RMS= 0.65012E-02 Markov E=    -120.932038657292     t=     3656.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60616 E=    -120.375864762171     steps=  122 RMS= 0.68356E-02 Markov E=    -120.932038657292     t=     3656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60617 E=    -119.154626863209     steps=   92 RMS= 0.79656E-02 Markov E=    -120.932038657292     t=     3656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60618 E=    -120.881313577730     steps=   64 RMS= 0.65487E-02 Markov E=    -120.932038657292     t=     3656.6
guidesymopt> initial guidesym value for identity orientation=    -20.17712403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31628986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10802297     iterations=    14 aa      2.19347         1.70025       -0.955926    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22391993     iterations=    13 aa      1.73686        0.965165       -0.261629    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87762035     iterations=     8 aa    -0.341058         1.33052         1.37707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14304360     iterations=     9 aa     0.786912E-01    -1.31289         1.11248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26451159     iterations=     8 aa     0.299124       -0.634694       -0.465712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21699961     iterations=     8 aa      2.16384        0.794121         1.79377    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.37180102     iterations=    13 aa    -0.496977         1.03666       -0.742745    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21699961     iterations=    21 aa    -0.528270         1.23288       -0.212412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23863627     iterations=    10 aa    -0.788806       -0.498370       -0.309004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20946121     iterations=     8 aa    -0.279034E-01   -0.337929E-01     1.03919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21699961     iterations=     8 aa     -1.08902        0.828353        0.658025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20946121     iterations=     9 aa     0.908575         2.98017        0.516722E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70933877     iterations=    11 aa     -1.73108        0.930196        -1.60095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20946121     iterations=    10 aa    -0.909930E-02   -0.494442E-01     2.05546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20946121     iterations=    10 aa    -0.418325E-01    0.222256E-01    -1.69826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20933951     iterations=    12 aa     0.618489E-01   -0.908565        -1.49961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29625348     iterations=    11 aa    -0.984457        0.116041        0.656381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32552724     iterations=    13 aa     0.764696        -2.57714        0.485459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26451159     iterations=     8 aa     -2.59353       -0.947849        0.945261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20946121     iterations=    15 aa    -0.627422        -3.10051       -0.561092E-01
guidesymopt> BEST orientation guidesym value     -20.37180102     for aa    -0.4969770841         1.036657014       -0.7427454911     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8813136     RMS=    0.6548713129E-02
guidesymcheck> mean and sd:         0.4992626719        0.3252339965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5272704435        1.5272704435       -3.1342613180
guidesymcheck> mean and sd:         0.5319658661        0.3840824993 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8617843610        2.8888759867       -3.5592159232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60619 E=    -119.126732625436     steps=  132 RMS= 0.58047E-02 Markov E=    -120.881313577730     t=     3656.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60620 E=    -119.801829202495     steps=  116 RMS= 0.63896E-02 Markov E=    -120.881313577730     t=     3656.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60621 E=    -120.497916848542     steps=   98 RMS= 0.79728E-02 Markov E=    -120.881313577730     t=     3656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60622 E=    -119.066584204406     steps=   92 RMS= 0.79613E-02 Markov E=    -120.881313577730     t=     3656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60623 E=    -120.511449937201     steps=   80 RMS= 0.59265E-02 Markov E=    -120.881313577730     t=     3657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60624 E=    -120.184442817814     steps=   88 RMS= 0.72303E-02 Markov E=    -120.881313577730     t=     3657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60625 E=    -120.686953474773     steps=   79 RMS= 0.70452E-02 Markov E=    -120.881313577730     t=     3657.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60626 E=    -119.611074739953     steps=  167 RMS= 0.61216E-02 Markov E=    -120.881313577730     t=     3657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60627 E=    -119.013729487962     steps=   79 RMS= 0.77548E-02 Markov E=    -120.881313577730     t=     3657.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60628 E=    -119.826773331530     steps=  128 RMS= 0.56576E-02 Markov E=    -120.881313577730     t=     3657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60629 E=    -120.792984910309     steps=  103 RMS= 0.54948E-02 Markov E=    -120.881313577730     t=     3657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60630 E=    -120.878348836521     steps=   75 RMS= 0.67776E-02 Markov E=    -120.881313577730     t=     3657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60631 E=    -120.541326425921     steps=   81 RMS= 0.70960E-02 Markov E=    -120.878348836521     t=     3657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60632 E=    -119.328489439986     steps=  116 RMS= 0.78975E-02 Markov E=    -120.878348836521     t=     3657.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60633 E=    -120.054067709220     steps=   97 RMS= 0.67247E-02 Markov E=    -120.878348836521     t=     3657.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60634 E=    -119.721728159216     steps=  102 RMS= 0.75104E-02 Markov E=    -120.878348836521     t=     3657.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60635 E=    -118.989451977846     steps=  153 RMS= 0.78622E-02 Markov E=    -120.878348836521     t=     3657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60636 E=    -119.587787587210     steps=  113 RMS= 0.70058E-02 Markov E=    -120.878348836521     t=     3657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60637 E=    -118.313568340440     steps=  147 RMS= 0.62903E-02 Markov E=    -120.878348836521     t=     3657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60638 E=    -119.793502039577     steps=  103 RMS= 0.78776E-02 Markov E=    -120.878348836521     t=     3657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60639 E=    -120.232100372385     steps=   78 RMS= 0.79343E-02 Markov E=    -120.878348836521     t=     3657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60640 E=    -119.555156484599     steps=   90 RMS= 0.76582E-02 Markov E=    -120.878348836521     t=     3658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60641 E=    -120.877924972951     steps=   71 RMS= 0.78891E-02 Markov E=    -120.878348836521     t=     3658.0
guidesymopt> initial guidesym value for identity orientation=    -20.20991761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60259385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19491611     iterations=     8 aa      2.19749         1.92994        -1.06182    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60259385     iterations=    12 aa      1.51909         2.28606         1.72745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20714993     iterations=     8 aa    -0.697265         1.95517       -0.235919    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60259385     iterations=    11 aa     -1.10896        0.323217        0.708102    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60259385     iterations=     9 aa     -1.20538       -0.830342         2.22113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23448938     iterations=     9 aa     0.208565         2.29871        0.814192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46148843     iterations=    12 aa     0.355439        0.821832        0.749206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46148843     iterations=    18 aa      1.00362       -0.413934        -2.12722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20714993     iterations=    14 aa     0.628055E-01    -1.11103       -0.859733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46148843     iterations=    11 aa     -2.38633        0.936067        -1.08411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95822407     iterations=    21 aa      1.21727        0.344799        0.219024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19491611     iterations=     8 aa     0.300636E-01   -0.744122        -1.21746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46148843     iterations=    12 aa     0.216021        -2.44073        0.893385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39467088     iterations=    16 aa    -0.171286         3.28206        -1.13969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19491611     iterations=    13 aa     0.332563         2.55540       -0.675661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85494800     iterations=     8 aa     0.793489         1.07928        -1.06854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98182818     iterations=    15 aa    -0.323073        -2.34287         1.91706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89169808     iterations=    14 aa      1.92006        0.156727        -1.77865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39467088     iterations=    11 aa    -0.738196E-01    0.915303         2.11577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07583756     iterations=     8 aa     -1.12349        0.734220        0.896619    
guidesymopt> BEST orientation guidesym value     -20.60259385     for aa     0.8950875434        -1.854128378       -0.5537836035     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8779250     RMS=    0.7889148720E-02
guidesymcheck> mean and sd:         0.4847884591        0.3653077289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.9218452853        1.9218452853       -3.5261221377
guidesymcheck> mean and sd:         0.4542905498        0.3011549550 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4559674353        1.5559258759       -3.2180902369
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60642 E=    -120.222115707767     steps=   79 RMS= 0.56508E-02 Markov E=    -120.877924972951     t=     3658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60643 E=    -120.229521714386     steps=   81 RMS= 0.71458E-02 Markov E=    -120.877924972951     t=     3658.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60644 E=    -119.499411660757     steps=  128 RMS= 0.61392E-02 Markov E=    -120.877924972951     t=     3658.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60645 E=    -120.732202346114     steps=   52 RMS= 0.55441E-02 Markov E=    -120.877924972951     t=     3658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60646 E=    -120.515493372423     steps=   85 RMS= 0.77572E-02 Markov E=    -120.877924972951     t=     3658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60647 E=    -120.877701595203     steps=   58 RMS= 0.78981E-02 Markov E=    -120.877924972951     t=     3658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60648 E=    -120.297946148455     steps=   63 RMS= 0.77931E-02 Markov E=    -120.877701595203     t=     3658.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60649 E=    -119.911028657272     steps=   86 RMS= 0.54742E-02 Markov E=    -120.877701595203     t=     3658.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60650 E=    -120.878008188769     steps=   53 RMS= 0.67438E-02 Markov E=    -120.877701595203     t=     3658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60651 E=    -120.877836630996     steps=   57 RMS= 0.76143E-02 Markov E=    -120.878008188769     t=     3658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60652 E=    -120.538828545075     steps=   53 RMS= 0.71567E-02 Markov E=    -120.877836630996     t=     3658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60653 E=    -120.081811235911     steps=   71 RMS= 0.61779E-02 Markov E=    -120.877836630996     t=     3658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60654 E=    -120.878284474547     steps=   46 RMS= 0.79343E-02 Markov E=    -120.877836630996     t=     3658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60655 E=    -120.460579876551     steps=   60 RMS= 0.76269E-02 Markov E=    -120.878284474547     t=     3658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60656 E=    -120.060276741890     steps=   76 RMS= 0.64985E-02 Markov E=    -120.878284474547     t=     3658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60657 E=    -120.878059854135     steps=   81 RMS= 0.68341E-02 Markov E=    -120.878284474547     t=     3658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60658 E=    -120.877466993852     steps=   55 RMS= 0.73444E-02 Markov E=    -120.878059854135     t=     3658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60659 E=    -119.943913791389     steps=  128 RMS= 0.57984E-02 Markov E=    -120.877466993852     t=     3658.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60660 E=    -120.878517657260     steps=   63 RMS= 0.60324E-02 Markov E=    -120.877466993852     t=     3658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60661 E=    -119.329841185599     steps=  133 RMS= 0.57827E-02 Markov E=    -120.878517657260     t=     3658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60662 E=    -120.358837511526     steps=  145 RMS= 0.76188E-02 Markov E=    -120.878517657260     t=     3659.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60663 E=    -120.635843370043     steps=   97 RMS= 0.74530E-02 Markov E=    -120.878517657260     t=     3659.1
guidesymopt> initial guidesym value for identity orientation=    -20.08310203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20452509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23624390     iterations=     8 aa     -1.46613         2.34654         1.48130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90208747     iterations=     8 aa    -0.866808E-01    -2.70973       -0.505297    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.23624390     iterations=    15 aa     0.436208        -1.24741         2.40596    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51128159     iterations=    19 aa     0.964135         1.24631         2.90699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12616138     iterations=     9 aa     -2.35549        -2.07914        0.967447    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42282641     iterations=    20 aa    -0.912433        0.862822       -0.506674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90619626     iterations=     8 aa      1.76222       -0.247210        -2.51381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20452509     iterations=     7 aa     0.104942       -0.536837E-01   -0.656319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23624390     iterations=     6 aa     0.893917E-01    -1.18395         1.96057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99716106     iterations=    12 aa     -2.01586        0.360521       -0.744371E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63011344     iterations=    15 aa     0.806793        -1.82931       -0.630233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91784372     iterations=     8 aa    -0.995009         2.82442       -0.859102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40187917     iterations=    11 aa     -1.41278        -1.75745        0.907265E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19642871     iterations=    23 aa      2.31588        0.765785         1.98005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89530549     iterations=     9 aa     0.504872        0.156533        -2.14167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06995530     iterations=    12 aa     0.738772         1.33487        -1.66168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51128159     iterations=    12 aa     0.895846       -0.449942        0.525406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93441482     iterations=    13 aa      1.59782       -0.382428       -0.512231E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70513283     iterations=    10 aa    -0.498717        -1.98833        -2.05584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91509184     iterations=    13 aa     0.903543         1.07685        -1.21202    
guidesymopt> BEST orientation guidesym value     -20.63011344     for aa     0.8067932341        -1.829312961       -0.6302328202     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6358434     RMS=    0.7452985031E-02
guidesymcheck> mean and sd:         0.4495507609        0.3705052723 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.5714685045        1.5714685045       -3.5661395914
      51        1.9481820181        1.9481820181       -3.5696998707
guidesymcheck> suggest replacing atom       51 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60664 E=     -119.8942707390 steps=   95 RMS= 0.70178E-02                               t=     3659.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60665 E=     -120.9653835334 steps=   97 RMS= 0.64147E-02                               t=     3659.2
guidesymcheck> mean and sd:         0.4685237959        0.4358557170 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.7365440599        2.8963176118       -2.8001730299
guidesymcheck> new minimum improves the energy from     -120.6358434     to     -120.9653835    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60666 E=    -120.964920930461     steps=   63 RMS= 0.68051E-02 Markov E=    -120.965383533435     t=     3659.3
guidesymopt> initial guidesym value for identity orientation=    -19.80219019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86771206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81769184     iterations=    12 aa     -1.72742         1.06051       -0.330319    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.96749983     iterations=    15 aa      1.12740        -1.98162       -0.749301    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.17369577     iterations=     9 aa      1.00738        0.677518E-01    -2.03085    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12234770     iterations=    18 aa     0.942857        -1.58420        0.159515    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87772463     iterations=    10 aa     0.470173        -1.43000        0.855149    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.33497341     iterations=    10 aa      1.45834        -2.41632        -1.48254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08868657     iterations=     8 aa     -2.42580       -0.298222         1.33128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81769184     iterations=    11 aa      1.05706       -0.402530       -0.130426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22481361     iterations=    15 aa     0.402132E-02     1.10211        -1.46090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69086111     iterations=    14 aa     -1.23408        -2.30477        0.977196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81769184     iterations=     9 aa     -2.01001       -0.551430        0.700236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86738994     iterations=     9 aa     0.308241        0.279776         1.58828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67814350     iterations=     6 aa     -1.03460         1.43578       -0.143013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84101139     iterations=     7 aa      1.73659       -0.327314         2.19435    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19390797     iterations=     9 aa     -1.10178        -1.47285         2.60027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12234770     iterations=    13 aa     0.572053         1.32333        -1.39917    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88440735     iterations=     8 aa     -1.61787       -0.719905       -0.371847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02225313     iterations=    10 aa    -0.149210       -0.715856        -1.57447    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13252023     iterations=     8 aa    -0.769254       -0.126211        -1.60535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10814324     iterations=    15 aa      1.30482         1.56380       -0.771340E-01
guidesymopt> BEST orientation guidesym value     -20.33497341     for aa      1.458337034        -2.416321826        -1.482542176     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9649209     RMS=    0.6805126276E-02
guidesymcheck> mean and sd:         0.5125310015        0.4152671059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9467274058        1.9467274058       -3.2856787394
guidesymcheck> mean and sd:         0.5238351926        0.4489756472 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60667 E=    -120.030483653338     steps=  120 RMS= 0.71313E-02 Markov E=    -120.964920930461     t=     3659.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60668 E=    -120.964936754270     steps=   56 RMS= 0.49864E-02 Markov E=    -120.964920930461     t=     3659.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60669 E=    -118.973674628395     steps=   85 RMS= 0.62289E-02 Markov E=    -120.964936754270     t=     3659.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60670 E=    -119.874306747610     steps=   83 RMS= 0.64213E-02 Markov E=    -120.964936754270     t=     3659.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60671 E=    -120.630971524364     steps=   62 RMS= 0.56149E-02 Markov E=    -120.964936754270     t=     3659.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60672 E=    -120.757020392997     steps=  172 RMS= 0.64625E-02 Markov E=    -120.964936754270     t=     3659.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60673 E=    -119.677360423086     steps=   79 RMS= 0.65737E-02 Markov E=    -120.964936754270     t=     3659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60674 E=    -119.228009658977     steps=   61 RMS= 0.74619E-02 Markov E=    -120.964936754270     t=     3659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60675 E=    -120.548517564778     steps=   62 RMS= 0.70904E-02 Markov E=    -120.964936754270     t=     3659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60676 E=    -120.587827004640     steps=   84 RMS= 0.59077E-02 Markov E=    -120.964936754270     t=     3659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60677 E=    -119.552735167555     steps=   80 RMS= 0.61132E-02 Markov E=    -120.964936754270     t=     3659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60678 E=    -120.158989422146     steps=  109 RMS= 0.55706E-02 Markov E=    -120.964936754270     t=     3659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60679 E=    -120.963377562606     steps=   63 RMS= 0.74955E-02 Markov E=    -120.964936754270     t=     3659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60680 E=    -120.350532652521     steps=   81 RMS= 0.73086E-02 Markov E=    -120.963377562606     t=     3660.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60681 E=    -120.110302397685     steps=   71 RMS= 0.59051E-02 Markov E=    -120.963377562606     t=     3660.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60682 E=    -120.388250821984     steps=   62 RMS= 0.74764E-02 Markov E=    -120.963377562606     t=     3660.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60683 E=    -120.469786845513     steps=   98 RMS= 0.60451E-02 Markov E=    -120.963377562606     t=     3660.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60684 E=    -120.874638958285     steps=   56 RMS= 0.79950E-02 Markov E=    -120.963377562606     t=     3660.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.56902598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13253065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74110178     iterations=     8 aa      1.20728        0.686765        0.554362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62959747     iterations=    12 aa     -1.37478         1.13515        0.865926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84416502     iterations=    18 aa     -2.01966        -1.79138       -0.354458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81015747     iterations=    12 aa    -0.711747       -0.244968        -1.30528    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27348966     iterations=    12 aa     -2.04992         1.97014         1.67828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74790161     iterations=     7 aa      2.79488        0.286900        0.555231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06285767     iterations=    18 aa     -2.42353        0.595342        -1.09679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67412677     iterations=     9 aa     -1.28058        0.329132        -2.55383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81090993     iterations=    11 aa     0.448494       -0.110343         1.61037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90586712     iterations=    12 aa     0.786616        0.966849       -0.282131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81837770     iterations=    13 aa     0.963058         2.51113       -0.669812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84757672     iterations=    13 aa     0.455369       -0.942395       -0.291660E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84757672     iterations=    15 aa     0.684687       -0.803811        0.433849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59788084     iterations=    10 aa      1.25533         2.63938       -0.499374E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81015747     iterations=    11 aa     0.635046E-01   -0.743425         1.22894    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90586712     iterations=    17 aa      2.17102        -1.30850         1.81215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74790161     iterations=    10 aa     -2.97503        -1.21864       -0.738855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68583843     iterations=     6 aa     0.502951         1.69598         1.58140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60110096     iterations=    21 aa    -0.582450        0.666381        -2.10425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77698804     iterations=     7 aa    -0.700973        -2.64211        -1.45160    
guidesymopt> BEST orientation guidesym value     -20.27348966     for aa     -2.049916248         1.970142949         1.678284284     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8746390     RMS=    0.7995044033E-02
guidesymcheck> mean and sd:         0.4877552038        0.3727889800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4982885029        0.3903113319 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60685 E=    -119.473638582358     steps=   69 RMS= 0.47844E-02 Markov E=    -120.874638958285     t=     3660.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60686 E=    -120.874585539545     steps=   68 RMS= 0.77334E-02 Markov E=    -120.874638958285     t=     3660.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60687 E=    -120.873997598553     steps=   46 RMS= 0.66463E-02 Markov E=    -120.874585539545     t=     3660.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60688 E=    -120.908970890958     steps=   59 RMS= 0.75490E-02 Markov E=    -120.873997598553     t=     3660.3
guidesymopt> initial guidesym value for identity orientation=    -19.57937877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72987452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02723464     iterations=    19 aa     -1.09329        -1.09499         2.68692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63027711     iterations=    14 aa     0.760195         1.28136         1.42076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02112654     iterations=    12 aa     0.497189        0.765857        0.305495    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.07886329     iterations=    14 aa     0.982573         2.41685        -1.16845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71235916     iterations=     9 aa      1.05178       -0.886907E-01    0.106710E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02723464     iterations=    14 aa    -0.954158        -2.26048        -1.32127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79829106     iterations=     8 aa    -0.444945E-01   -0.445358        -1.15354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87637269     iterations=     7 aa      1.67282        -1.65414         1.60555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78422899     iterations=     8 aa    -0.933008         1.46825        -1.25615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06922500     iterations=    26 aa     0.625084         3.09322         1.85650    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02112654     iterations=     9 aa    -0.862835        -2.08819        0.376836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.50832979     iterations=     6 aa     0.327357        -1.39072       -0.100109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76688465     iterations=     8 aa    -0.133483        -1.13388        -1.06039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69808964     iterations=     9 aa      1.61048         1.55266       -0.460007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65578496     iterations=     7 aa    -0.796431E-01   -0.696387        0.793780    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.11818777     iterations=    12 aa     -1.62974         2.17389        -1.46832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56627331     iterations=    13 aa      1.65504        0.816554        0.488762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80796514     iterations=    20 aa     0.163487         1.32434        -1.09655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.45418623     iterations=    10 aa      1.03860        0.417636        -2.65218    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.17875767     iterations=    14 aa    -0.819336        0.741403         2.40108    
guidesymopt> BEST orientation guidesym value     -20.17875767     for aa    -0.8193363987        0.7414028502         2.401081913     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9089709     RMS=    0.7549031222E-02
guidesymcheck> mean and sd:         0.5004573137        0.3753486042 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4997559999        0.4164921235 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.1448010346        2.7549063118       -2.5728979954
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60689 E=    -120.279295371414     steps=  113 RMS= 0.76451E-02 Markov E=    -120.908970890958     t=     3660.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60690 E=    -120.582230306383     steps=   70 RMS= 0.68945E-02 Markov E=    -120.908970890958     t=     3660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60691 E=    -119.470608084453     steps=   68 RMS= 0.55165E-02 Markov E=    -120.908970890958     t=     3660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60692 E=    -120.355901702682     steps=   98 RMS= 0.56997E-02 Markov E=    -120.908970890958     t=     3660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60693 E=    -118.990321177709     steps=  114 RMS= 0.55001E-02 Markov E=    -120.908970890958     t=     3660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60694 E=    -120.910152161003     steps=   66 RMS= 0.76277E-02 Markov E=    -120.908970890958     t=     3660.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60695 E=    -120.357072925424     steps=   72 RMS= 0.78771E-02 Markov E=    -120.910152161003     t=     3660.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60696 E=    -119.204772439330     steps=   61 RMS= 0.74902E-02 Markov E=    -120.910152161003     t=     3660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60697 E=    -120.338863364407     steps=   58 RMS= 0.70997E-02 Markov E=    -120.910152161003     t=     3660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60698 E=    -120.180391329224     steps=   58 RMS= 0.53267E-02 Markov E=    -120.910152161003     t=     3660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60699 E=    -119.613949818804     steps=   82 RMS= 0.77595E-02 Markov E=    -120.910152161003     t=     3660.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60700 E=    -119.181912809795     steps=  150 RMS= 0.73658E-02 Markov E=    -120.910152161003     t=     3661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60701 E=    -119.301287144639     steps=  108 RMS= 0.79640E-02 Markov E=    -120.910152161003     t=     3661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60702 E=    -119.626218167666     steps=  132 RMS= 0.66160E-02 Markov E=    -120.910152161003     t=     3661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60703 E=    -120.704097369259     steps=   74 RMS= 0.73605E-02 Markov E=    -120.910152161003     t=     3661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60704 E=    -119.567725716738     steps=  102 RMS= 0.73701E-02 Markov E=    -120.910152161003     t=     3661.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60705 E=    -120.909863896475     steps=   70 RMS= 0.54208E-02 Markov E=    -120.910152161003     t=     3661.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60706 E=    -120.910140156639     steps=   71 RMS= 0.78731E-02 Markov E=    -120.909863896475     t=     3661.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60707 E=    -119.058582381519     steps=   84 RMS= 0.69383E-02 Markov E=    -120.910140156639     t=     3661.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60708 E=    -119.574013380232     steps=   83 RMS= 0.54135E-02 Markov E=    -120.910140156639     t=     3661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60709 E=    -120.909283877614     steps=   71 RMS= 0.53211E-02 Markov E=    -120.910140156639     t=     3661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60710 E=    -120.069327054326     steps=  112 RMS= 0.71186E-02 Markov E=    -120.909283877614     t=     3661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60711 E=    -118.135071436427     steps=   87 RMS= 0.75737E-02 Markov E=    -120.909283877614     t=     3661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60712 E=    -120.875728027544     steps=   60 RMS= 0.66419E-02 Markov E=    -120.909283877614     t=     3661.6
guidesymopt> initial guidesym value for identity orientation=    -19.84239997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97073909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15904507     iterations=    10 aa      1.58874        0.830008        0.593930    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15904507     iterations=    14 aa    -0.457265        -1.67501         1.96984    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47315857     iterations=    11 aa     0.690594       -0.514160        0.422409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88723473     iterations=     8 aa     -1.10568         1.22773         1.02379    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47315857     iterations=    15 aa     0.745525       -0.445791        0.611736    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56263802     iterations=    18 aa      1.15647       -0.934122        -2.68916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47315857     iterations=    12 aa    -0.779992E-01   -0.940842        -1.47138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48413148     iterations=    43 aa    -0.614151         2.24342       -0.791910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40432453     iterations=    16 aa    -0.870214        0.336399        0.395920    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56263802     iterations=    11 aa     -2.27581       -0.131515       -0.898290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93420672     iterations=     8 aa     0.449373        -1.03453        -2.99381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29902527     iterations=     9 aa     -1.93782        -1.75802        -1.51915    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90338644     iterations=    13 aa    -0.224312       -0.224433       -0.685992    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.69798052     iterations=    14 aa      1.00041         1.99628        0.428125    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69798052     iterations=    11 aa     -1.04325        0.661149        -2.32653    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69798052     iterations=    12 aa     0.729729        -1.10592         2.57679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29902527     iterations=    21 aa     0.998839         1.04128        -2.42667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56263802     iterations=    12 aa     0.240215        -2.27846        0.928610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40432453     iterations=    17 aa      2.17065       -0.553445        0.365428    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69798052     iterations=    14 aa     -1.06026        0.508106        -2.12274    
guidesymopt> BEST orientation guidesym value     -20.69798052     for aa     -1.060263517        0.5081055435        -2.122738274     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -120.8757280     RMS=    0.6641853443E-02
guidesymcheck> mean and sd:         0.4517350496        0.3569198280 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9477563745        1.9477563745       -3.5493282799
guidesymcheck> mean and sd:         0.4358583981        0.3112635667 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60713 E=    -119.416822426032     steps=   61 RMS= 0.67229E-02 Markov E=    -120.875728027544     t=     3661.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60714 E=    -120.170206386516     steps=   71 RMS= 0.54124E-02 Markov E=    -120.875728027544     t=     3661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60715 E=    -120.875231589520     steps=   60 RMS= 0.61174E-02 Markov E=    -120.875728027544     t=     3661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60716 E=    -120.874943198291     steps=   92 RMS= 0.69578E-02 Markov E=    -120.875231589520     t=     3661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60717 E=    -120.669364962721     steps=   70 RMS= 0.73552E-02 Markov E=    -120.874943198291     t=     3661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60718 E=    -120.603592940725     steps=  122 RMS= 0.72441E-02 Markov E=    -120.874943198291     t=     3661.9
guidesymopt> initial guidesym value for identity orientation=    -20.00650316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66292507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66292507     iterations=    15 aa     0.641740        -2.20665       -0.633252    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81394777     iterations=    23 aa    -0.435884       -0.857921        0.639423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39004560     iterations=     9 aa     0.505430        -1.42401        0.271552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10035024     iterations=    12 aa    -0.173457        -2.35493       -0.229749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30208945     iterations=    11 aa     0.673551        -1.19067       -0.731946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76813729     iterations=    24 aa      1.43219         2.22076        -1.23363    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81394777     iterations=    15 aa    -0.880478       -0.386832       -0.628907    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82281600     iterations=     6 aa    -0.536828        0.979906         2.05224    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53441201     iterations=    14 aa      1.75168        -1.22252        0.413521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76813729     iterations=    18 aa     0.472007       -0.772566       -0.350615    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82281600     iterations=    14 aa     0.940294        0.271822        -1.24235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61338726     iterations=     8 aa     -1.87728       -0.387613       -0.901332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53392495     iterations=    13 aa    -0.346013E-01     1.34440         1.84693    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81394777     iterations=    11 aa    -0.899353       -0.352852       -0.702697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10035024     iterations=    14 aa     -2.21414        -1.44153        -1.01054    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82281600     iterations=    12 aa     0.674636        0.621582       -0.386683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76813729     iterations=    22 aa     -1.61097         1.55959        0.702800E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94941276     iterations=     9 aa     0.426046        -2.99736       -0.393326    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76813729     iterations=    10 aa    -0.368847        -1.02490        -1.99025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76813729     iterations=    26 aa     0.995650       -0.383121E-01     1.47282    
guidesymopt> BEST orientation guidesym value     -20.82281600     for aa     0.9402936788        0.2718224016        -1.242352371     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6035929     RMS=    0.7244137192E-02
guidesymcheck> mean and sd:         0.4221361660        0.2911634269 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4325887616        0.3296844039 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.5534670111        2.4748187849       -3.7235190657
      31        1.5769328710        2.5674012670       -3.6975683210
guidesymcheck> suggest replacing atom       31 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60719 E=     -119.7957687287 steps=   66 RMS= 0.65488E-02                               t=     3662.0
guidesymcheck> suggest replacing atom       43 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60720 E=     -119.2469346338 steps=   86 RMS= 0.47792E-02                               t=     3662.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60721 E=    -120.235251024824     steps=   84 RMS= 0.74939E-02 Markov E=    -120.603592940725     t=     3662.1
guidesymopt> initial guidesym value for identity orientation=    -20.01199001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44450298    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17216252     iterations=     8 aa    -0.337527         1.18035        0.224099    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56979940     iterations=    19 aa    -0.438147       -0.654279       -0.239723    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68242866     iterations=    24 aa    -0.795110       -0.447556       -0.519584    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69263641     iterations=     7 aa     0.276950        -2.08981        -1.85583    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72822292     iterations=    13 aa     0.361326         1.04245        0.641936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44450298     iterations=    12 aa     -2.34753       -0.316835        0.776999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18643598     iterations=    12 aa     0.548822        0.442749         2.93137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29446435     iterations=    10 aa     -2.95448       -0.341252       -0.746242E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42211212     iterations=     6 aa     -1.09943        -1.75841        0.582385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68242866     iterations=    12 aa      1.11474         1.96086        0.282714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54357226     iterations=    14 aa     -1.00985        0.469580E-01     1.46702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33511368     iterations=     8 aa     -1.79642       -0.120237        0.786814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52444055     iterations=     9 aa     0.884729         2.43081        -1.01814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56979940     iterations=    15 aa      1.67319         1.68912       -0.307023    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.72822292     iterations=    12 aa     0.322343         1.06032        0.710911    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72822292     iterations=    14 aa    -0.859201        -1.88953        0.325314    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56979940     iterations=    11 aa     0.105558       -0.824213         1.11774    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52444055     iterations=     9 aa     0.580520         2.46297       -0.930763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68242866     iterations=     9 aa     -1.04783        0.426111        -2.15987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27835584     iterations=     9 aa    -0.700546         1.47367        0.400839    
guidesymopt> BEST orientation guidesym value     -20.72822292     for aa     0.3613259916         1.042448711        0.6419362233     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2352510     RMS=    0.7493943675E-02
guidesymcheck> mean and sd:         0.4543368210        0.2927549125 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4563092581        0.3182316927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5094924228        1.7073584513       -3.5605782778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60722 E=    -118.845366841677     steps=  101 RMS= 0.73482E-02 Markov E=    -120.235251024824     t=     3662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60723 E=    -120.387037960367     steps=   70 RMS= 0.71422E-02 Markov E=    -120.235251024824     t=     3662.2
guidesymopt> initial guidesym value for identity orientation=    -19.82987040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29238258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55830196     iterations=    11 aa     -1.30957        0.801704       -0.689370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15797963     iterations=    21 aa     -1.72735        0.782825         1.33029    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55830196     iterations=    10 aa     -1.44651        0.400880       -0.242991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07622489     iterations=     9 aa     0.863104         1.32450       -0.588335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19051273     iterations=    12 aa     0.441367         2.16257         1.35886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01770357     iterations=     7 aa     -2.14678       -0.635760         1.56237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07622489     iterations=    17 aa    -0.276133         1.55763        0.597952    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93568724     iterations=     8 aa     0.103471        -1.21251        0.264825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40549852     iterations=    16 aa     -1.06534        0.186395         1.40066    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55830196     iterations=    12 aa     0.199569        -2.10272        -1.91556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40480077     iterations=    16 aa     -2.30718       -0.386698E-01   -0.948175    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92832192     iterations=    18 aa     0.673908         1.56972         1.53815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19051273     iterations=    10 aa      1.64669        -1.40474        -1.27191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96972557     iterations=     9 aa    -0.768507        -2.86969        0.246277    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40480077     iterations=    11 aa    -0.787295         3.30628        -1.50353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28531555     iterations=     8 aa     0.249203         1.19424         1.37799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16509569     iterations=     8 aa     0.549339        0.531846        -2.73933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99644177     iterations=    14 aa    -0.379746        0.194440E-01   -0.810135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15439522     iterations=    11 aa      1.59499         2.00383        0.252321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76961843     iterations=    15 aa     -1.17634        -2.56364        0.910000    
guidesymopt> BEST orientation guidesym value     -20.55830196     for aa     0.1995687335        -2.102716423        -1.915559981     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3870380     RMS=    0.7142233138E-02
guidesymcheck> mean and sd:         0.5223244344        0.5000429950 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        2.0806476627        2.0806476627       -3.3383949381
      43        2.2360943024        2.2360943024       -3.2665800456
guidesymcheck> suggest replacing atom       43 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60724 E=     -119.1842360016 steps=   87 RMS= 0.60308E-02                               t=     3662.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60725 E=     -119.5377412561 steps=   61 RMS= 0.46202E-02                               t=     3662.3
guidesymcheck> mean and sd:         0.4949868959        0.4424840601 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9805356850        3.9026984783       -3.5514329472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60726 E=    -120.403311729302     steps=  129 RMS= 0.63061E-02 Markov E=    -120.387037960367     t=     3662.4
guidesymopt> initial guidesym value for identity orientation=    -20.17107950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92510746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28084074     iterations=    13 aa    -0.439028E-01    -3.16302        0.178258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29466994     iterations=    11 aa     0.874269         1.33784       -0.608691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29466994     iterations=    18 aa    -0.131739         1.57608        0.429775    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92510746     iterations=    23 aa     0.655333        -1.03917         2.27246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29466994     iterations=    18 aa     0.270035        -1.58134        0.561252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84628297     iterations=     8 aa    -0.230331        -2.12253         2.35355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75964299     iterations=    15 aa     0.798453        0.550153       -0.278383    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75581466     iterations=    10 aa    -0.215595         1.01870        -1.03716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52294847     iterations=     7 aa     -1.14289         1.26542        0.785091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25858506     iterations=    14 aa    -0.834353       -0.100789       -0.232042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69591187     iterations=    20 aa     0.441302E-02   -0.929496        -1.40817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84628297     iterations=    12 aa    -0.124072        -2.18567         2.40711    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92510746     iterations=    12 aa     0.669795        -1.03682         2.29118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69591187     iterations=     9 aa    -0.716339         2.22449       -0.455782    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75964299     iterations=    14 aa    -0.113679         1.09977         1.67606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22351577     iterations=     6 aa      1.93387         1.33443        0.847731    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92510746     iterations=    10 aa     -1.13129        0.729086        -2.59926    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54219917     iterations=     9 aa     -2.15417       -0.585645         1.12379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27094254     iterations=     8 aa     0.584071        0.206570         2.47166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75581466     iterations=    19 aa     -1.07858        0.556252E-01     1.35349    
guidesymopt> BEST orientation guidesym value     -20.92510746     for aa     0.6553329348        -1.039165731         2.272459592     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4033117     RMS=    0.6306110792E-02
guidesymcheck> mean and sd:         0.4798453318        0.4053039732 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7074308731        1.7074308731       -3.5674651315
      31        2.4644139164        2.4644139164       -3.8105191475
guidesymcheck> suggest replacing atom       31 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60727 E=     -120.3944124996 steps=   73 RMS= 0.77765E-02                               t=     3662.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60728 E=     -119.4705398422 steps=   74 RMS= 0.67423E-02                               t=     3662.5
guidesymcheck> mean and sd:         0.4377632915        0.2973484934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4548625155        2.3536630623       -3.1046060130
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60729 E=    -119.190856409571     steps=  109 RMS= 0.72394E-02 Markov E=    -120.403311729302     t=     3662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60730 E=    -120.403379765650     steps=   83 RMS= 0.63837E-02 Markov E=    -120.403311729302     t=     3662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60731 E=    -119.765044886358     steps=  147 RMS= 0.75256E-02 Markov E=    -120.403379765650     t=     3662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60732 E=    -120.184387610392     steps=  186 RMS= 0.76588E-02 Markov E=    -120.403379765650     t=     3662.8
guidesymopt> initial guidesym value for identity orientation=    -19.95986740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24577971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20449505     iterations=     8 aa    -0.324613         1.33207        0.137657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12965719     iterations=     7 aa     -1.41493        0.123990         2.62284    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24577971     iterations=     8 aa     -2.40478         1.67048         1.52979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46682920     iterations=    11 aa      2.66422       -0.545199E-01    0.623116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23390945     iterations=    10 aa    -0.213128         1.05943         2.46958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78781817     iterations=    15 aa     0.597444         1.08669        -2.31176    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24577971     iterations=    10 aa     0.616652        -1.11753         2.30864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78781817     iterations=    12 aa      2.19655       -0.540702        0.610848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78781817     iterations=    17 aa     0.256881         1.08748        -1.83963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60941186     iterations=    14 aa     0.887531       -0.585296        0.439057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33745818     iterations=     7 aa     -1.82070        0.244739        0.203554E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60279284     iterations=    15 aa    -0.354056         1.14356         2.07698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06809884     iterations=    15 aa     0.348698         3.16763       -0.923636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60279284     iterations=    23 aa     0.466536        0.869700        0.652586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42099484     iterations=    11 aa    -0.270392       -0.484298        0.724812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60279284     iterations=    19 aa     0.877133E-01     1.05789         1.39824    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78781817     iterations=    12 aa     -1.09389       -0.252894         1.86474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53045603     iterations=    11 aa      1.10271        -1.47215        -1.19895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12812451     iterations=    15 aa      1.47387        -2.21284        -1.07271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11342518     iterations=    10 aa     0.364549        -1.60748        0.514633    
guidesymopt> BEST orientation guidesym value     -21.24577971     for aa     0.6166519973        -1.117534620         2.308635259     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1843876     RMS=    0.7658847539E-02
guidesymcheck> mean and sd:         0.3970736269        0.3388071699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8201007331        1.8201007331       -3.4853900510
guidesymcheck> mean and sd:         0.3941218574        0.3144154361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3609251113        1.8926648759       -3.7476192056
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60733 E=    -119.722937880348     steps=  110 RMS= 0.67812E-02 Markov E=    -120.184387610392     t=     3662.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60734 E=    -120.280303503710     steps=  156 RMS= 0.67533E-02 Markov E=    -120.184387610392     t=     3663.0
guidesymopt> initial guidesym value for identity orientation=    -19.72963228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75834320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88107753     iterations=    12 aa      2.67358        -1.52418       -0.407805    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03876643     iterations=    16 aa     0.860551E-01    -1.09334         1.59318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75834320     iterations=    10 aa     -1.17763       -0.659855         2.29380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85768650     iterations=    10 aa      1.94949        -1.83946       -0.638435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61879663     iterations=     9 aa     -1.13918        0.884922         2.68156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06619974     iterations=     9 aa      2.38897       -0.665391        -1.73203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90774551     iterations=    18 aa      2.15058        -2.19975        0.497751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10310235     iterations=     7 aa    -0.166589        0.838574         2.84360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39860375     iterations=    12 aa     0.590699E-02   -0.911745        -1.50901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75834320     iterations=    10 aa      1.82851        -1.08351        0.295847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75834320     iterations=    20 aa     -1.15014       -0.692389E-01     1.52032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88107753     iterations=    14 aa      2.80408        -1.19782       -0.394882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39860375     iterations=    11 aa    -0.296248       -0.961284        -2.06975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75834320     iterations=    12 aa     -1.16894       -0.734598         2.37651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61879663     iterations=    10 aa     0.690024        0.709946       -0.303847    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10310235     iterations=    11 aa     -1.98513        -1.66519        0.310671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32195465     iterations=    13 aa      2.00056         1.49324       -0.765902E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97673389     iterations=     8 aa     -1.96846       -0.993586        0.269656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75834320     iterations=    23 aa     -1.18722       -0.512521         2.12135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61879663     iterations=    10 aa    -0.206691        -2.20612        0.583236    
guidesymopt> BEST orientation guidesym value     -21.03876643     for aa     0.8605505806E-01    -1.093338916         1.593181464     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2803035     RMS=    0.6753329045E-02
guidesymcheck> mean and sd:         0.4179359138        0.4032633489 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6347038511        1.6347038511       -3.4255397229
      63        1.6552536197        1.6552536197       -3.4459291823
guidesymcheck> suggest replacing atom       63 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60735 E=     -120.4014772611 steps=   86 RMS= 0.78816E-02                               t=     3663.1
guidesymcheck> suggest replacing atom       38 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60736 E=     -119.4764136258 steps=   84 RMS= 0.77168E-02                               t=     3663.1
guidesymcheck> mean and sd:         0.4470478696        0.4542020946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.0318763516        2.1420702907       -3.2339749834
guidesymcheck> new minimum improves the energy from     -120.2803035     to     -120.4014773    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60737 E=    -119.531704762946     steps=  200 RMS= 0.66298E-02 Markov E=    -120.401477261105     t=     3663.2
guidesymopt> initial guidesym value for identity orientation=    -19.62105669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35225285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13515124     iterations=    11 aa      1.54368       -0.743830         2.56014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43985487     iterations=     8 aa      1.17510        -1.71308       -0.243597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34799630     iterations=    20 aa      1.71267        -1.86542         1.35533    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35225285     iterations=    28 aa     -3.45562        0.268913         1.43362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99498857     iterations=    14 aa     -2.51965        0.738604       -0.414252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43985487     iterations=    22 aa    -0.957199E-01     1.15855        -1.28456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34799630     iterations=    15 aa      1.01088        0.395382        -1.17895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43985487     iterations=    11 aa     -1.22969       -0.413271         1.93898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13515124     iterations=    11 aa      1.51358       -0.766248         2.53235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01316518     iterations=    13 aa      2.29176         1.07036        0.277866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25010734     iterations=     7 aa     -1.22402        0.451169        -1.57826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78821088     iterations=     7 aa    -0.505612        -1.89687        -1.25749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43985487     iterations=    10 aa      1.71094        -1.17394        0.208530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98483580     iterations=     9 aa    -0.264653        -1.57160         1.77064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92860817     iterations=     9 aa     0.783648         2.72998         1.47625    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35225285     iterations=     7 aa      2.34769       -0.549557        -1.11020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82065110     iterations=    12 aa      1.62965       -0.425855        -1.32894    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97333205     iterations=    10 aa     -1.53163         1.48679       -0.299656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43985487     iterations=    18 aa     -1.22982       -0.482175         2.02220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87670001     iterations=    12 aa    -0.635024        -1.53361        -1.90193    
guidesymopt> BEST orientation guidesym value     -21.35225285     for aa      2.347691232       -0.5495570660        -1.110198437     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4014773     RMS=    0.6629764163E-02
guidesymcheck> mean and sd:         0.3838750150        0.4223210600 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.9030045681        1.9030045681       -3.2889707657
      39        2.0218393663        2.0218393663       -3.4177425304
guidesymcheck> suggest replacing atom       39 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60738 E=     -119.4139166108 steps=   87 RMS= 0.76749E-02                               t=     3663.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60739 E=     -119.2396004949 steps=   68 RMS= 0.73013E-02                               t=     3663.4
guidesymcheck> mean and sd:         0.3530028695        0.3936469489 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.7420047638        1.7511235913       -3.2669875114
      39        2.2333852903        4.2552246565       -3.3503794458
guidesymcheck> suggest replacing atom       39 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60740 E=     -119.4046050100 steps=   83 RMS= 0.79475E-02                               t=     3663.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60741 E=     -119.8791578560 steps=   44 RMS= 0.76142E-02                               t=     3663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60742 E=    -120.373609702157     steps=  141 RMS= 0.78085E-02 Markov E=    -120.401477261105     t=     3663.5
guidesymopt> initial guidesym value for identity orientation=    -19.39385664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80232974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.35558968     iterations=     6 aa      1.53387       -0.143574         2.15258    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72435713     iterations=    10 aa     -1.55494       -0.506405        0.422897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72435713     iterations=     9 aa     -1.42006        0.948530       -0.957586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88054982     iterations=    23 aa      1.24828       -0.241698        -2.13736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57290916     iterations=     8 aa    -0.527323       -0.413731E-02   -0.304475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87354241     iterations=    22 aa     0.658750        0.383134       -0.610975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88054982     iterations=    10 aa     -1.66479        -1.36634       -0.370340    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88054982     iterations=    11 aa      1.41650        -2.01888         1.26125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68069322     iterations=     7 aa      2.35885        -1.50807       -0.865723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.41216112     iterations=     8 aa     0.151821         1.41377        0.522871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64291900     iterations=     8 aa    -0.191201        -1.26080        -1.30219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55973459     iterations=     9 aa      1.78380         2.00502        0.794355    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86505813     iterations=    16 aa      1.99491        0.442322        -2.18447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88054982     iterations=    13 aa     -1.03967        -1.86094        0.683889E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88054982     iterations=    21 aa     0.593457        0.818797       -0.108994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80825547     iterations=    15 aa      1.04083        0.590334         2.51478    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80232974     iterations=    19 aa    -0.997101       -0.240322        -1.01020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67485921     iterations=    10 aa     -1.14094        0.361849E-01    0.686313    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87354241     iterations=    12 aa    -0.143232        -2.48103        0.603605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57187273     iterations=    10 aa      2.73269        0.672550       -0.197131    
guidesymopt> BEST orientation guidesym value     -20.80232974     for aa    -0.7670995527       -0.6097461039       -0.2139703705     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3736097     RMS=    0.7808480385E-02
guidesymcheck> mean and sd:         0.3462762801        0.2555349031 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.1793018586        1.1793018586       -3.3562211884
guidesymcheck> mean and sd:         0.3600242104        0.2786194591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60743 E=    -119.750883516157     steps=  118 RMS= 0.56161E-02 Markov E=    -120.373609702157     t=     3663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60744 E=    -120.433737824965     steps=   97 RMS= 0.53908E-02 Markov E=    -120.373609702157     t=     3663.7
guidesymopt> initial guidesym value for identity orientation=    -19.32202074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62457433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.51042463     iterations=    13 aa    -0.157383        -3.10527       -0.944189    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86251389     iterations=    18 aa      2.03509       -0.883318        0.578697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82341415     iterations=     8 aa    -0.128486       -0.648957         1.06942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71684199     iterations=    24 aa    -0.447097         1.92089        -1.57817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86251389     iterations=    10 aa     -1.02508        0.253065         1.23634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57591253     iterations=     6 aa      1.26681        0.447580        -2.31130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71684199     iterations=    23 aa    -0.202274        -1.96072        -2.17416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63209303     iterations=     9 aa     0.415397        0.792358E-01    -1.00771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92769547     iterations=    18 aa     -2.07569        0.930145        0.457953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65576433     iterations=    11 aa     -1.54049        0.220685        -1.89020    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62457433     iterations=     8 aa     0.958146        -1.05278         2.70270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.44435353     iterations=     6 aa    -0.876385        -1.58936        -1.82754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92769547     iterations=     8 aa     0.973274       -0.136742         1.30945    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62457433     iterations=     9 aa     0.677604        -1.10460         2.39434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86251389     iterations=    15 aa      2.15469       -0.646773        0.706317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67078484     iterations=    23 aa      1.13870         1.19154        -1.45775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92769547     iterations=     9 aa     -2.17140        -1.74883         1.35828    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62457433     iterations=    10 aa      2.28160        -1.12720        -1.26891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86251389     iterations=    20 aa    -0.341992        0.935872       -0.553233    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92769547     iterations=    21 aa      1.05936        0.194476         1.89154    
guidesymopt> BEST orientation guidesym value     -20.62457433     for aa     0.9581459578        -1.052776421         2.702704862     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4337378     RMS=    0.5390774799E-02
guidesymcheck> mean and sd:         0.3735119015        0.2923181432 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.2561061609        1.2561061609       -2.9483693405
      59        1.2567748617        1.2567748617       -4.0077376959
guidesymcheck> suggest replacing atom       59 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60745 E=     -118.9357534128 steps=   85 RMS= 0.67381E-02                               t=     3663.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60746 E=     -120.6145275561 steps=   87 RMS= 0.74620E-02                               t=     3663.8
guidesymcheck> mean and sd:         0.4116476813        0.3524386198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.6609121063        2.9170182671       -3.6753393184
guidesymcheck> new minimum improves the energy from     -120.4337378     to     -120.6145276    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60747 E=    -120.090557586977     steps=  109 RMS= 0.61206E-02 Markov E=    -120.614527556064     t=     3663.9
guidesymopt> initial guidesym value for identity orientation=    -19.32564739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37058068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.47451435     iterations=     9 aa     -1.09583        -1.41867       -0.474232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85340613     iterations=    15 aa      1.67563        -1.35150        0.285400    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98242829     iterations=    21 aa      1.16362         2.29986        -1.14459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85340613     iterations=    17 aa      1.55803        -1.47481        0.193257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80510882     iterations=    17 aa     0.448099        -2.25407         1.10357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.51736124     iterations=    13 aa     -1.41891       -0.233907        0.204020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98242829     iterations=    10 aa     0.233086       -0.893600       -0.869903    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98242829     iterations=    11 aa     0.996704       -0.169417E-01     1.54030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85340613     iterations=    16 aa    -0.556952        -2.25727       -0.989503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72917262     iterations=    13 aa      1.17071        -1.45426        -2.65200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.50907893     iterations=     7 aa     0.747502         1.73105       -0.240942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76633007     iterations=    11 aa     0.494667        -2.47947         1.12534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.50351814     iterations=     7 aa    -0.579301        0.144745       -0.650670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76935482     iterations=    14 aa     -1.61210        0.473872       -0.341929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.59495443     iterations=    13 aa    -0.156932E-01    -1.43363         1.88756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59253408     iterations=    19 aa     0.465069E-02    -2.27085         1.31327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61393550     iterations=    11 aa    -0.990123       -0.740913       -0.793362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.41801763     iterations=     7 aa    -0.397788        0.901363         1.09678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76935482     iterations=    20 aa     0.261663E-01    -2.04066        -2.24575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72917262     iterations=     8 aa     0.869706        0.863078        0.726184E-01
guidesymopt> BEST orientation guidesym value     -20.37058068     for aa     -1.942936422         1.989167698         1.451005541     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6145276     RMS=    0.6120581708E-02
guidesymcheck> mean and sd:         0.4177348960        0.3257339881 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4340196836        0.3872273335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.5330463856        3.2360431483       -3.6518968214
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60748 E=    -120.279101391436     steps=   63 RMS= 0.52650E-02 Markov E=    -120.614527556064     t=     3663.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.62470638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82306725    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06187088     iterations=    11 aa    -0.413565        -2.09975        0.744083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13931253     iterations=    15 aa    -0.975875        0.224365         1.12424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06187088     iterations=    10 aa    -0.299302         1.25542         1.83833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03677910     iterations=    12 aa    -0.457788        -2.26022        0.687070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75778438     iterations=    12 aa     0.184080         1.36145        0.261325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89736703     iterations=    13 aa      2.05635       -0.458558       -0.841948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03677910     iterations=     9 aa    -0.822737         1.06737         2.68594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72579081     iterations=     8 aa      1.50035        -1.69917        0.763018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72718789     iterations=    10 aa      2.74010        -1.20570         1.12903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76988472     iterations=     7 aa      1.61627       -0.568043         2.49126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76988472     iterations=    11 aa     0.405507         1.89703        0.741260E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63697983     iterations=     9 aa    -0.301123        0.801382        -2.61913    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82306725     iterations=    19 aa    -0.703591       -0.641017       -0.132465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79495472     iterations=    13 aa     -1.67912        0.273931        0.192732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86971543     iterations=     7 aa      1.25915       -0.921684       -0.955424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09975656     iterations=    13 aa     0.152280       -0.948938        -1.05243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09975656     iterations=    22 aa     -2.38868       -0.994580         1.20136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76680161     iterations=     9 aa     0.817130       -0.259307         1.78160    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09975656     iterations=    11 aa      1.08226        0.554711         2.39674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87295315     iterations=    14 aa      1.68624       -0.751662         1.40399    
guidesymopt> BEST orientation guidesym value     -20.82306725     for aa    -0.7035906103       -0.6410167727       -0.1324650070     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2791014     RMS=    0.5264970601E-02
guidesymcheck> mean and sd:         0.4021384714        0.3518741051 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3978288358        0.3650188915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8633697451        2.3340331412       -3.4823305741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60749 E=    -120.162058437888     steps=   97 RMS= 0.67007E-02 Markov E=    -120.279101391436     t=     3664.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60750 E=    -120.143163849651     steps=  128 RMS= 0.77817E-02 Markov E=    -120.279101391436     t=     3664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60751 E=    -119.717875522444     steps=   81 RMS= 0.75565E-02 Markov E=    -120.279101391436     t=     3664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60752 E=    -119.715264372393     steps=  116 RMS= 0.79740E-02 Markov E=    -120.279101391436     t=     3664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60753 E=    -120.405611160736     steps=  136 RMS= 0.58279E-02 Markov E=    -120.279101391436     t=     3664.3
guidesymopt> initial guidesym value for identity orientation=    -19.51253024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03559796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80565228     iterations=    18 aa      1.48240        -1.95381         1.43808    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.37022599     iterations=    16 aa    -0.867221         1.44425        0.247326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70777277     iterations=    10 aa     -2.16661         1.48601        -1.34872    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33005923     iterations=    11 aa      2.07826        0.744805       -0.515278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.37022599     iterations=     8 aa      1.98076         1.04018        -1.99665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03559796     iterations=    14 aa      1.25277        0.797599        -2.84981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.29067840     iterations=    12 aa    -0.567177        0.121523         1.88151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69666199     iterations=     8 aa    -0.157213        -1.66938         2.07240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63906607     iterations=    19 aa    -0.294281        -1.15674        -1.37909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81744624     iterations=     8 aa      2.15285         1.83923        -1.31545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70777277     iterations=    16 aa      1.02085        0.132409        -1.16741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70777277     iterations=    10 aa     -2.22102       -0.393274       -0.658239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58985443     iterations=    14 aa    -0.576297        -3.08514        0.100544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60031211     iterations=     9 aa      1.66730        0.507194        -2.15537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08609823     iterations=    21 aa      1.23785        -1.73943       -0.281718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59331789     iterations=    19 aa     0.448484        -1.76786        -1.90940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67082426     iterations=    18 aa      1.42460         2.06603        0.203011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08609823     iterations=    10 aa      2.25415        0.100860        0.867980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51302526     iterations=     5 aa    -0.548347       -0.539982E-01    -1.52348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08609823     iterations=     7 aa    -0.913588        0.472428        0.431536    
guidesymopt> BEST orientation guidesym value     -20.33005923     for aa      2.078257399        0.7448045716       -0.5152777487     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4056112     RMS=    0.5827924603E-02
guidesymcheck> mean and sd:         0.4871352128        0.4467093680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.8595858067        1.8595858067       -3.2793539295
guidesymcheck> mean and sd:         0.4802443893        0.4309196655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.8855153759        3.6540856102       -3.1428217933
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60754 E=    -120.551066957543     steps=   90 RMS= 0.76332E-02 Markov E=    -120.405611160736     t=     3664.4
guidesymopt> initial guidesym value for identity orientation=    -19.61735452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03924215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85084892     iterations=     9 aa    -0.735882         1.19884         2.09971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79470160     iterations=     8 aa    -0.385580        -2.34597        0.993312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83895806     iterations=    20 aa    -0.641365       -0.321391       -0.864951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79565406     iterations=     8 aa     -1.26886        0.477410        -1.40129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25439918     iterations=    14 aa    -0.665541        -2.34299        -1.22101    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.25439918     iterations=    12 aa     -1.21207        -2.26815        -1.38905    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25439918     iterations=    13 aa      1.16696        -1.80203       -0.326926    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.25439918     iterations=    17 aa    -0.745530        0.685042       -0.461805E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85975053     iterations=    22 aa     -1.01972        -2.71879        0.345124    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45711131     iterations=    15 aa    -0.538317       -0.830722        0.364075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78666907     iterations=     8 aa     0.554847         2.22498       -0.479336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71901844     iterations=     8 aa     -2.19240       -0.961890       -0.276140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25439918     iterations=    12 aa    -0.957913        0.380428        0.619704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68415978     iterations=    10 aa     -2.01042        -2.35684        0.628968E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85975053     iterations=    14 aa     0.439074        -2.99582        0.475884    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.46918661     iterations=     7 aa      1.30553        0.218848       -0.480543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.53901502     iterations=     9 aa      1.51590       -0.723036         2.20376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25439918     iterations=    14 aa      2.23288       -0.955254E-01    0.774315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92193079     iterations=    15 aa     -1.77430         1.41016        0.226388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92193079     iterations=     8 aa    -0.362016       -0.990289        -1.91573    
guidesymopt> BEST orientation guidesym value     -20.45711131     for aa    -0.5383173361       -0.8307216702        0.3640753747     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5510670     RMS=    0.7633186884E-02
guidesymcheck> mean and sd:         0.4585988305        0.3949778535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4610084889        0.4176998635 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.7608051361        1.8523772698       -3.5829304956
      43        1.9444075563        3.1721310361       -3.2857728692
guidesymcheck> suggest replacing atom       43 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60755 E=     -119.7710077269 steps=   75 RMS= 0.59055E-02                               t=     3664.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60756 E=     -120.1258247053 steps=   57 RMS= 0.64880E-02                               t=     3664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60757 E=    -118.707400103985     steps=   92 RMS= 0.45331E-02 Markov E=    -120.551066957543     t=     3664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60758 E=    -121.093610789480     steps=  133 RMS= 0.77168E-02 Markov E=    -120.551066957543     t=     3664.6
guidesymopt> initial guidesym value for identity orientation=    -19.78038377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22055612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.29114578     iterations=     7 aa     -1.76334       -0.570986       -0.179746    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22055612     iterations=    15 aa     0.530829       -0.974226         3.01589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70462554     iterations=    22 aa    -0.831725       -0.617926        -2.43968    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30572240     iterations=    13 aa      2.21798        -1.26223        -1.36393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70462554     iterations=    22 aa     -1.39375         1.92592        0.244087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22055612     iterations=    22 aa    -0.741226        0.197076        -1.37650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70462554     iterations=    31 aa     0.124221       -0.773652       -0.406053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24711921     iterations=    15 aa    -0.674478       -0.461802        0.325337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70774061     iterations=    21 aa     0.595964        -2.45728         1.11224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57313708     iterations=    15 aa     -3.13960       -0.766639       -0.310065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.30756592     iterations=    15 aa      1.16088       -0.416529        0.486956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63312245     iterations=    13 aa     -1.03013        0.317739        0.882244    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.30572240     iterations=     9 aa      2.27185        0.419664E-01   -0.880243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.26461973     iterations=    22 aa      1.50247        -1.47780         1.15371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.46790654     iterations=     8 aa    -0.623339         1.07010        -1.43494    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.47229655     iterations=    14 aa      1.34625        -1.46747        0.546608    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.30572240     iterations=    10 aa    -0.276401         2.30368         1.00098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70462554     iterations=    15 aa     0.934347       -0.115764         2.02010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65375280     iterations=    11 aa     0.106695        -1.14961       -0.966343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57767600     iterations=    18 aa     0.977563         1.44956         1.73446    
guidesymopt> BEST orientation guidesym value     -20.30572240     for aa    -0.2764013787         2.303676420         1.000978211     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0936108     RMS=    0.7716790368E-02
guidesymcheck> mean and sd:         0.4964519489        0.3993190107 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4898575357        0.3770602578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7625276760        1.8075032003       -3.4839926741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60759 E=    -120.169595630848     steps=  125 RMS= 0.76591E-02 Markov E=    -121.093610789480     t=     3664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60760 E=    -120.122956593385     steps=  138 RMS= 0.67664E-02 Markov E=    -121.093610789480     t=     3664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60761 E=    -121.093589100605     steps=   51 RMS= 0.63957E-02 Markov E=    -121.093610789480     t=     3664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60762 E=    -120.652380866185     steps=   68 RMS= 0.67956E-02 Markov E=    -121.093589100605     t=     3664.9
guidesymopt> initial guidesym value for identity orientation=    -19.84297396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44380946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75444499     iterations=    10 aa    -0.631190         1.83587        0.662901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76264900     iterations=     8 aa      1.03130       -0.692509E-01    -1.99473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62752504     iterations=     7 aa     -1.79547        -1.74427         1.71150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65721642     iterations=    15 aa     0.804061        0.670022        -1.94205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52377173     iterations=    11 aa    -0.195257E-01     1.60096        -1.94874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08530814     iterations=    12 aa      1.51114        -1.88265       -0.833063E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11237096     iterations=     6 aa    -0.114447        0.439079         2.80028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16552291     iterations=    16 aa     0.756741         2.41735        0.708982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77983020     iterations=    15 aa      1.23357        0.613399        -2.62866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11237096     iterations=    11 aa     0.507862        -2.98686        0.471084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95334638     iterations=    12 aa    -0.433669        -1.21486        -1.69820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.36688410     iterations=    10 aa     0.172651       -0.849704        -2.03191    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.35336298     iterations=     7 aa     -1.79587         1.25364       -0.831461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65797834     iterations=    10 aa     0.765351        -2.10543         1.27543    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44380946     iterations=     9 aa     -1.11254        0.885126        -2.60821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08530814     iterations=     8 aa      1.24587        -2.07820       -0.207993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.60517599     iterations=    14 aa     0.654161         1.00441       -0.121276    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65223962     iterations=    11 aa      1.28281       -0.388412        -1.62247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62752504     iterations=    11 aa     0.982643       -0.697643        0.150593    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.44380946     iterations=    11 aa    -0.795909       -0.601784       -0.282142    
guidesymopt> BEST orientation guidesym value     -20.44380946     for aa      2.335743506       -0.3989946932        -1.060814267     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6523809     RMS=    0.6795634693E-02
guidesymcheck> mean and sd:         0.4674032669        0.4130358241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7291623712        1.7291623712       -3.4767119644
guidesymcheck> mean and sd:         0.4632796108        0.3985230652 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7342440447        1.7563466589       -3.4961446138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60763 E=    -120.767210587025     steps=  144 RMS= 0.69800E-02 Markov E=    -120.652380866185     t=     3665.0
guidesymopt> initial guidesym value for identity orientation=    -19.89323448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46629548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36555259     iterations=    14 aa    -0.511663        -1.64100         3.20082    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21289629     iterations=    10 aa     0.166037        0.884390        -1.74550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07530984     iterations=     8 aa    -0.320679        -1.25412        -1.51427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97137383     iterations=     9 aa      1.24297         1.49078        0.447911    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46629548     iterations=    18 aa      1.95172        0.925340       -0.421826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95033937     iterations=    26 aa     0.697311       -0.345264        -2.30674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00058774     iterations=     6 aa     -2.77999       -0.390548        -1.80245    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97137383     iterations=     9 aa      1.98455       -0.680741        -1.13049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64636689     iterations=    11 aa     -1.34531        0.517152        0.461609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00058774     iterations=    18 aa      2.30484       -0.224424         1.38246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88759633     iterations=     6 aa      1.86305        0.978193        0.922426E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46629548     iterations=    27 aa      1.91269        0.991449       -0.380860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97137383     iterations=     9 aa     -1.15363         1.10226        -2.18736    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95033937     iterations=    10 aa     0.631394        0.113307        -1.08762    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46629548     iterations=    24 aa    -0.607371       -0.811690        0.228630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36555259     iterations=    13 aa      2.27813        0.147275        0.708124    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93274430     iterations=     6 aa      1.33594        -2.88374        0.273570E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46629548     iterations=    18 aa     -1.17246        0.340125        -1.95038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36555259     iterations=    10 aa    -0.761322        0.575208       -0.124400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64182787     iterations=     6 aa     -1.64327        0.690483         1.21314    
guidesymopt> BEST orientation guidesym value     -20.46629548     for aa    -0.6073708040       -0.8116901547        0.2286297554     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7672106     RMS=    0.6979983800E-02
guidesymcheck> mean and sd:         0.4960219754        0.3819783886 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4876699607        0.4075900641 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60764 E=    -119.965893879666     steps=  150 RMS= 0.68497E-02 Markov E=    -120.767210587025     t=     3665.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60765 E=    -120.250487288899     steps=   58 RMS= 0.70985E-02 Markov E=    -120.767210587025     t=     3665.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60766 E=    -119.469794082146     steps=   83 RMS= 0.70019E-02 Markov E=    -120.767210587025     t=     3665.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60767 E=    -120.170378323842     steps=   85 RMS= 0.64767E-02 Markov E=    -120.767210587025     t=     3665.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60768 E=    -119.088224631518     steps=  121 RMS= 0.75785E-02 Markov E=    -120.767210587025     t=     3665.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60769 E=    -120.364181842951     steps=   95 RMS= 0.61281E-02 Markov E=    -120.767210587025     t=     3665.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60770 E=    -120.945268741641     steps=   86 RMS= 0.72851E-02 Markov E=    -120.767210587025     t=     3665.4
guidesymopt> initial guidesym value for identity orientation=    -19.94714957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32140474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00754396     iterations=    14 aa     0.925030         1.58665        0.205923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78139916     iterations=    17 aa     -2.08434        0.186692       -0.195702    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34233790     iterations=    13 aa    -0.322165        -2.31252        0.837663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32234336     iterations=    14 aa     -1.66475        -2.60883         1.82653    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34233790     iterations=    12 aa     -2.31703        0.485452       -0.918721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32140474     iterations=    13 aa     0.329823       -0.803187         2.20827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11337766     iterations=    13 aa    -0.889707        0.283549E-01     1.66144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96643010     iterations=    13 aa      1.38157         1.54311         1.33615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11337766     iterations=    12 aa      1.02082        -2.13562       -0.205570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32234336     iterations=    14 aa     -1.08704        -1.09197        -2.32653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85787896     iterations=    17 aa      1.54838        0.277009        -2.20828    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55365330     iterations=    13 aa    -0.565389       -0.880138        0.468418    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96643010     iterations=     8 aa     -1.19987       -0.746053         1.19836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84619396     iterations=    14 aa      1.74681         2.30621       -0.628856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04557443     iterations=     7 aa      2.84239         1.00691        0.491882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32234336     iterations=    16 aa     -1.24500        -1.02629        -2.47535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09388625     iterations=    12 aa     -1.83224        -1.34484         1.50526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11337766     iterations=     8 aa      1.32754        -1.94916       -0.580935E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32234336     iterations=    20 aa     0.316377         2.09368       -0.912666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96195158     iterations=     9 aa      1.97428       -0.957166        0.135279    
guidesymopt> BEST orientation guidesym value     -20.55365330     for aa    -0.5653889824       -0.8801375857        0.4684182958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9452687     RMS=    0.7285079101E-02
guidesymcheck> mean and sd:         0.4830184983        0.3680521277 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4871688788        0.4064431858 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9532012440        1.9849213376       -3.6145239800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60771 E=    -119.250498230251     steps=  135 RMS= 0.76698E-02 Markov E=    -120.945268741641     t=     3665.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60772 E=    -120.981255166476     steps=   76 RMS= 0.66693E-02 Markov E=    -120.945268741641     t=     3665.5
guidesymopt> initial guidesym value for identity orientation=    -20.15165161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22281170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13360126     iterations=    15 aa     -2.02423       -0.372751        -1.62695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19778280     iterations=    10 aa     0.605013        0.160230       -0.704396    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94057827     iterations=     7 aa      2.25951       -0.699777E-01     1.42071    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24511539     iterations=    15 aa      2.48338       -0.294027        0.717667    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17000011     iterations=    13 aa      1.06112        0.122892         1.78726    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47779356     iterations=     8 aa    -0.146622        -1.22605        -1.33722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57763946     iterations=     6 aa      1.60006         1.45566         1.91892    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86868363     iterations=    10 aa     -1.27017       -0.878109E-01     2.49196    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12201150     iterations=    11 aa     0.832197       -0.946213       -0.499337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05266908     iterations=    11 aa    -0.860941         2.40502         1.98683    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.47665624     iterations=     6 aa     -1.82187        -1.23088       -0.637924E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58194014     iterations=     9 aa     -1.55248         2.12882         1.48853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84051417     iterations=    14 aa     0.607365        0.350515         2.44820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13360126     iterations=    11 aa     -1.93762        0.523553         2.33295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87039124     iterations=    14 aa    -0.394808E-01    -1.93021        -2.05941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12201150     iterations=    12 aa      1.31107        0.616514         1.70011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24511539     iterations=    16 aa    -0.429351        0.642772       -0.152372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87841109     iterations=     7 aa    -0.375085         1.77372        0.558126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17000011     iterations=    13 aa     0.418593       -0.825932       -0.454640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65274666     iterations=    10 aa    -0.567320       -0.475336E-01    0.512947    
guidesymopt> BEST orientation guidesym value     -20.58194014     for aa     -1.552476818         2.128820074         1.488528585     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9812552     RMS=    0.6669275588E-02
guidesymcheck> mean and sd:         0.4908122688        0.4449379988 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.3779474936        2.3779474936       -3.7511487590
guidesymcheck> mean and sd:         0.4654553822        0.3565340493 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60773 E=    -120.380561221928     steps=  129 RMS= 0.71532E-02 Markov E=    -120.981255166476     t=     3665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60774 E=    -120.982619505274     steps=   68 RMS= 0.69614E-02 Markov E=    -120.981255166476     t=     3665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60775 E=    -120.389523452052     steps=   68 RMS= 0.78413E-02 Markov E=    -120.982619505274     t=     3665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60776 E=    -120.957049968284     steps=   99 RMS= 0.74808E-02 Markov E=    -120.982619505274     t=     3665.8
guidesymopt> initial guidesym value for identity orientation=    -20.41151346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44275603    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16702656     iterations=     8 aa    -0.245586         1.23755       -0.426061    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66490743     iterations=    10 aa      1.34697        0.553899         2.22544    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66490743     iterations=    11 aa    -0.853576E-01    -1.21872        -1.32015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16702656     iterations=     6 aa     -1.48853        0.793410E-01     1.81700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54806256     iterations=    10 aa      2.16240         1.48605         1.36974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54683786     iterations=    11 aa      1.22965        -2.37627         1.31738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98779219     iterations=     8 aa     0.410142       -0.136754         2.23840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03253175     iterations=    15 aa     0.558428         1.27203       -0.928847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44275603     iterations=     8 aa     0.280511E-01   -0.180868E-03     1.17932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45841560     iterations=    18 aa    -0.818095        -1.07813         2.92089    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77796644     iterations=    16 aa     -1.13789       -0.468421E-01    -1.37565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44275603     iterations=    14 aa     0.195460E-01   -0.179679E-01   -0.294406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37413788     iterations=    14 aa      2.80020        -1.59384         1.04062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66490743     iterations=    10 aa     -2.26751       -0.462897         1.29267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20500143     iterations=    17 aa     -1.30796        -1.16755        0.900351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20500143     iterations=    17 aa    -0.327957        -2.06086         1.81322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44275603     iterations=     7 aa     0.290000E-01    0.882968E-02     1.78328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45841560     iterations=    18 aa      1.15308        -1.99254       -0.369740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54683786     iterations=    18 aa     0.971181        0.913061E-01    -1.03978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03253175     iterations=     7 aa     0.936179         1.13360        -1.38246    
guidesymopt> BEST orientation guidesym value     -20.77796644     for aa     -1.137888446       -0.4684205050E-01    -1.375651784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9570500     RMS=    0.7480804682E-02
guidesymcheck> mean and sd:         0.4604166074        0.3532595858 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4987282431        0.4506854143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.5524674887        3.9331943114       -3.6272100771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60777 E=    -118.478625798300     steps=  158 RMS= 0.68375E-02 Markov E=    -120.957049968284     t=     3665.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60778 E=    -120.299832046437     steps=   83 RMS= 0.67346E-02 Markov E=    -120.957049968284     t=     3666.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60779 E=    -120.425235503156     steps=  111 RMS= 0.61613E-02 Markov E=    -120.957049968284     t=     3666.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60780 E=    -120.061381675063     steps=  126 RMS= 0.63622E-02 Markov E=    -120.957049968284     t=     3666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60781 E=    -120.434944243232     steps=  129 RMS= 0.68756E-02 Markov E=    -120.957049968284     t=     3666.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60782 E=    -121.057305066997     steps=   96 RMS= 0.75987E-02 Markov E=    -120.957049968284     t=     3666.2
guidesymopt> initial guidesym value for identity orientation=    -20.24546941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28522302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48971729     iterations=    10 aa     -2.58026        0.670812       -0.864757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36505237     iterations=    18 aa    -0.859345         1.84241       -0.324385    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58253489     iterations=    11 aa    -0.541752E-01     2.26873        0.766887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85719527     iterations=    12 aa      1.35872         1.52832        -1.97334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28522302     iterations=    10 aa     0.816914E-02    0.569768E-01    -1.66671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48971729     iterations=    10 aa     0.303230        0.656022        0.627003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19865418     iterations=    19 aa     0.884073         1.11663        -2.68026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33598225     iterations=    13 aa    -0.872794         2.28559         1.88135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06675083     iterations=    11 aa     0.243234        -2.12666        0.260948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36505237     iterations=    20 aa     -2.09295        -1.56665         1.64386    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93502836     iterations=    17 aa      1.83819        0.676630        0.671383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50488587     iterations=    12 aa     0.691253       -0.996189E-01    -1.90749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10833758     iterations=    17 aa     -1.43871        0.383887         1.91433    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04296665     iterations=     7 aa      1.56506       -0.373025        -2.07111    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58253489     iterations=    12 aa    -0.827157       -0.555089       -0.583601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14511386     iterations=     9 aa     0.677507         2.63927        0.789395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34228817     iterations=    15 aa      1.64537        -2.26101         1.36982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33598225     iterations=    13 aa     0.164780         2.11185         1.44025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50488587     iterations=    12 aa     -2.09012        -1.47539       -0.177668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28642219     iterations=     8 aa     -2.43491       -0.474087         1.05716    
guidesymopt> BEST orientation guidesym value     -20.58253489     for aa    -0.8271574470       -0.5550890793       -0.5836007809     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0573051     RMS=    0.7598691646E-02
guidesymcheck> mean and sd:         0.5147968612        0.4029145686 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5229419914        0.4242849115 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.9984192052        3.1024024000       -3.4654376152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60783 E=    -120.302746259875     steps=  112 RMS= 0.78958E-02 Markov E=    -121.057305066997     t=     3666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60784 E=    -121.124956727160     steps=   61 RMS= 0.59037E-02 Markov E=    -121.057305066997     t=     3666.4
guidesymopt> initial guidesym value for identity orientation=    -20.24816529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27469280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23839790     iterations=     7 aa    -0.257780         1.00755        -2.25560    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46752847     iterations=    20 aa     -1.29933        -2.07400        0.202459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27544580     iterations=     6 aa    -0.982191       -0.140896        0.842012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43573700     iterations=     8 aa      1.34958        0.816456         2.44196    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43573700     iterations=    12 aa     -1.83776        0.900870        0.547711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02364543     iterations=     8 aa      1.58664        -1.12057       -0.192993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13328309     iterations=     4 aa    -0.193852        0.697317        -1.95332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43573700     iterations=    13 aa     -1.93263        -1.95450         1.74806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30867608     iterations=    12 aa     0.997269        0.703436         2.52940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22050926     iterations=     6 aa     -1.06908         2.85790        0.497754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27469280     iterations=    14 aa     -1.01108        -2.89841       -0.122109    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22050926     iterations=    11 aa      1.01611         2.68965        0.304935    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64254170     iterations=     9 aa    -0.417008        -1.01310        0.726161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46752847     iterations=    11 aa    -0.238562        -2.52375        0.594976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07277034     iterations=    12 aa    -0.974659        0.715737         1.86789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05184820     iterations=    12 aa     0.856474         2.35446       -0.749991    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13580653     iterations=     9 aa     0.974468        -1.51340        0.603464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19952409     iterations=    17 aa    -0.708598         1.05128        0.659355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29799057     iterations=    13 aa      1.96258       -0.960326        0.222429    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68506053     iterations=    10 aa     0.426414         2.17958        0.502825    
guidesymopt> BEST orientation guidesym value     -20.68506053     for aa     0.4264142333         2.179583009        0.5028254416     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1249567     RMS=    0.5903717752E-02
guidesymcheck> mean and sd:         0.4972015643        0.4042951701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.0403972985        2.0403972985       -3.4531795202
guidesymcheck> mean and sd:         0.5136943261        0.4190655864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60785 E=    -120.271105505311     steps=   67 RMS= 0.67205E-02 Markov E=    -121.124956727160     t=     3666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60786 E=    -119.492755256138     steps=  195 RMS= 0.67490E-02 Markov E=    -121.124956727160     t=     3666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60787 E=    -120.535547345884     steps=  107 RMS= 0.77867E-02 Markov E=    -121.124956727160     t=     3666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60788 E=    -121.141161887453     steps=   72 RMS= 0.69274E-02 Markov E=    -121.124956727160     t=     3666.7
guidesymopt> initial guidesym value for identity orientation=    -20.32773627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45325829    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46295088     iterations=    11 aa     0.224583        -1.22584         1.75077    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48645108     iterations=    16 aa     -2.23707       -0.643412         1.37407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45325829     iterations=    14 aa    -0.232999         1.00626         1.81595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21837507     iterations=    12 aa    -0.393694         1.54452        0.930729E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48645108     iterations=     8 aa      1.02431       -0.564586        0.662692    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33639488     iterations=    12 aa     -3.12822        0.166241       -0.250854E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48645108     iterations=    17 aa     -2.20799       -0.999011         1.50611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45325829     iterations=     8 aa     0.282910        0.865765        0.817438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23785245     iterations=     7 aa    -0.634450        0.754977       -0.969874    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48645108     iterations=    16 aa     -2.06615        -1.59021         1.67927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46295088     iterations=    17 aa      2.20091        0.524934E-01   -0.883842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26484091     iterations=     8 aa     0.113339       -0.981829        -1.22426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23458815     iterations=     7 aa    -0.910993E-01   -0.341911         1.55711    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67070207     iterations=    12 aa     0.170159        -1.02662         1.41389    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67070207     iterations=    11 aa      1.26429         1.79378       -0.912321E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21837507     iterations=    16 aa    -0.389211        -1.54143       -0.688289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33502085     iterations=    21 aa      2.19823       -0.354928        0.574737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20456172     iterations=    12 aa     -1.91948        -1.42577         1.28047    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33502085     iterations=     9 aa      1.14944        -1.87049       -0.399283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48645108     iterations=    16 aa     -2.19765       -0.889070E-01     1.12615    
guidesymopt> BEST orientation guidesym value     -20.67070207     for aa     0.1701589017        -1.026624253         1.413891796     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1411619     RMS=    0.6927388864E-02
guidesymcheck> mean and sd:         0.5178627204        0.4261025615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.8229674130        1.8229674130       -3.7387154379
guidesymcheck> mean and sd:         0.4737676391        0.3599406138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7176264713        1.8639182738       -3.8318527760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60789 E=    -121.355058568395     steps=   85 RMS= 0.71691E-02 Markov E=    -121.141161887453     t=     3666.8
guidesymopt> initial guidesym value for identity orientation=    -20.15533985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37413863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07082254     iterations=    13 aa      1.10893       -0.120905        0.652549    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60819828     iterations=    12 aa     -1.11931        0.250999        -2.13713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03771984     iterations=     9 aa     0.466796         1.58086         1.66628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26443438     iterations=    10 aa     0.268844        0.235031        -2.57552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15504307     iterations=    11 aa     -1.05947        0.606605       -0.421168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13786917     iterations=    10 aa    -0.715186         1.81494        -2.43824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18069951     iterations=    17 aa      3.16486        0.122022        0.347406E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37539916     iterations=    10 aa      1.70240         1.95612        0.427511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51890105     iterations=    20 aa     -2.25204        -1.00738         1.48119    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23317147     iterations=    12 aa    -0.182528        0.489919       -0.745137    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60819828     iterations=    11 aa      1.77055         1.37599       -0.314636    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60819828     iterations=    12 aa      2.20366        0.710765       -0.680060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19423246     iterations=    12 aa      1.13272         2.64762        0.300472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06922642     iterations=    19 aa      1.66455       -0.846936         1.36157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51890105     iterations=    13 aa     -1.47653         1.40175        0.174021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96550082     iterations=    10 aa     0.286383E-01     2.06071        0.130970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51890105     iterations=    11 aa      1.31750        0.289764         1.95279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89863853     iterations=     7 aa     0.702343         1.49456         2.28672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21028585     iterations=    16 aa     0.404037         2.40204       -0.995004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23317147     iterations=     7 aa    -0.592797       -0.817028E-01     1.89185    
guidesymopt> BEST orientation guidesym value     -20.60819828     for aa     -1.119310056        0.2509988626        -2.137127915     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3550586     RMS=    0.7169121827E-02
guidesymcheck> mean and sd:         0.5096125243        0.3812400346 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4671987782        0.3424217032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5687982892        1.6232701199       -3.8526278703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60790 E=    -121.045102122997     steps=   78 RMS= 0.56242E-02 Markov E=    -121.355058568395     t=     3666.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60791 E=    -120.735119457492     steps=  106 RMS= 0.53635E-02 Markov E=    -121.355058568395     t=     3666.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60792 E=    -120.533467545403     steps=   76 RMS= 0.76781E-02 Markov E=    -121.355058568395     t=     3666.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60793 E=    -121.337616966101     steps=   60 RMS= 0.58408E-02 Markov E=    -121.355058568395     t=     3667.0
guidesymopt> initial guidesym value for identity orientation=    -20.08980456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36780687    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36780687     iterations=     6 aa      1.03863       -0.587035E-01    -1.36452    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52175915     iterations=    14 aa     0.485412         2.15742        -1.09126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31377235     iterations=    17 aa    -0.494316        0.873956       -0.666475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16040775     iterations=     6 aa     0.691579       -0.711274       -0.588058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36780687     iterations=     9 aa     -1.61621        -1.47676        0.600055E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79748518     iterations=     7 aa      3.07327       -0.374680       -0.661935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03522273     iterations=     9 aa     -1.26093         1.14128         1.59281    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60316411     iterations=    13 aa      1.96421         1.17146       -0.427421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03522273     iterations=    12 aa      1.29481        0.938135        -1.23019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82671672     iterations=     5 aa      1.79767       -0.597646        -1.99742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98023487     iterations=    11 aa      1.74762        -1.39715         1.23820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14374422     iterations=     9 aa      1.61564        0.875150        0.631182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13911468     iterations=     6 aa     0.257207E-01   -0.516498         2.50006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52175915     iterations=    10 aa      1.28622        0.532740E-01     1.64231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24662671     iterations=    12 aa    -0.389362       -0.113097         2.84290    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95664196     iterations=     8 aa    -0.685371         1.08912        0.592226    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19208059     iterations=     9 aa      1.69107        -1.19129        -1.14659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82276346     iterations=    12 aa    -0.633741        -1.91893        -1.80056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98023487     iterations=    12 aa     -2.22287       -0.666038        -1.38671    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60316411     iterations=    17 aa    -0.199570       -0.892613        0.765161    
guidesymopt> BEST orientation guidesym value     -20.60316411     for aa      1.964211478         1.171457023       -0.4274208582     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3376170     RMS=    0.5840763605E-02
guidesymcheck> mean and sd:         0.4739760137        0.3670987022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5936655419        1.5936655419       -3.7449733152
guidesymcheck> mean and sd:         0.5027633418        0.3914193946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60794 E=    -120.944420505363     steps=   70 RMS= 0.64291E-02 Markov E=    -121.337616966101     t=     3667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60795 E=    -120.564431605927     steps=  112 RMS= 0.66104E-02 Markov E=    -121.337616966101     t=     3667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60796 E=    -119.351694093942     steps=   70 RMS= 0.68129E-02 Markov E=    -121.337616966101     t=     3667.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60797 E=    -120.468362137182     steps=   78 RMS= 0.74092E-02 Markov E=    -121.337616966101     t=     3667.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60798 E=    -119.776877764872     steps=  115 RMS= 0.59677E-02 Markov E=    -121.337616966101     t=     3667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60799 E=    -121.337819157084     steps=   81 RMS= 0.52260E-02 Markov E=    -121.337616966101     t=     3667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60800 E=    -120.205711447967     steps=  118 RMS= 0.78116E-02 Markov E=    -121.337819157084     t=     3667.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60801 E=    -120.460502538600     steps=   91 RMS= 0.61270E-02 Markov E=    -121.337819157084     t=     3667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60802 E=    -120.822014141448     steps=   87 RMS= 0.54271E-02 Markov E=    -121.337819157084     t=     3667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60803 E=    -120.426265058810     steps=   59 RMS= 0.71570E-02 Markov E=    -121.337819157084     t=     3667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60804 E=    -120.309342754858     steps=  116 RMS= 0.67238E-02 Markov E=    -121.337819157084     t=     3667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60805 E=    -119.589500299381     steps=   80 RMS= 0.43902E-02 Markov E=    -121.337819157084     t=     3667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60806 E=    -120.913161376920     steps=   71 RMS= 0.56537E-02 Markov E=    -121.337819157084     t=     3667.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60807 E=    -120.586940895663     steps=   79 RMS= 0.50765E-02 Markov E=    -121.337819157084     t=     3667.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60808 E=    -120.600982251879     steps=   67 RMS= 0.78205E-02 Markov E=    -121.337819157084     t=     3667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60809 E=    -119.461510577503     steps=  113 RMS= 0.63279E-02 Markov E=    -121.337819157084     t=     3667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60810 E=    -119.288055469447     steps=  112 RMS= 0.74009E-02 Markov E=    -121.337819157084     t=     3667.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60811 E=    -121.251592881751     steps=   81 RMS= 0.70242E-02 Markov E=    -121.337819157084     t=     3667.9
guidesymopt> initial guidesym value for identity orientation=    -20.13230953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52950983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20070494     iterations=    17 aa     0.426130E-01   -0.404337E-01    -1.04056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20070494     iterations=    11 aa      2.30778         2.17515       -0.746468E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75370460     iterations=    10 aa     0.372233         2.15318         2.32177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20646946     iterations=     7 aa     0.939515        0.342938       -0.540233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19403257     iterations=     6 aa    -0.270739E-01    0.592346        -1.28767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50388319     iterations=    12 aa     0.449176E-01     2.10295       -0.876227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50388319     iterations=    26 aa     0.222854        -1.17384       -0.860229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18127765     iterations=    16 aa    -0.879642         1.32602        -1.75666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15294653     iterations=    11 aa    -0.562956        0.811179       -0.486397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89862479     iterations=     8 aa      2.20386       -0.248225E-01     1.21122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20646946     iterations=    10 aa     0.566402        0.828017        0.597830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75293288     iterations=    15 aa     -1.16547         2.33310       -0.590761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20646946     iterations=    10 aa     0.955246        0.308532       -0.608959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92999968     iterations=    14 aa      1.93329        -1.19721         1.39212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12454339     iterations=    28 aa    -0.296294E-01    -2.93411       -0.272573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20646946     iterations=    16 aa     -2.18828       -0.321536       -0.568902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20646946     iterations=    12 aa    -0.709933         1.20718         2.58790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18127765     iterations=     8 aa     -1.26904        0.580092       -0.862463    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52950983     iterations=    13 aa      2.01385        0.868805       -0.462879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00912700     iterations=    19 aa    -0.932081E-01    0.831458         1.78347    
guidesymopt> BEST orientation guidesym value     -20.52950983     for aa    -0.8819502634       -0.4738337146       -0.5834600345     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2515929     RMS=    0.7024221707E-02
guidesymcheck> mean and sd:         0.4789306455        0.3966410242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7144449505        1.7144449505       -3.4009289798
guidesymcheck> mean and sd:         0.4708380116        0.3951263752 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.8942384693        3.5042497243       -3.6964797936
      45        1.9677285991        2.1512748042       -3.6627118611
guidesymcheck> suggest replacing atom       45 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60812 E=     -119.5557071812 steps=   90 RMS= 0.78170E-02                               t=     3668.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60813 E=     -120.5175261925 steps=   59 RMS= 0.51663E-02                               t=     3668.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60814 E=    -119.203119674781     steps=   69 RMS= 0.54017E-02 Markov E=    -121.251592881751     t=     3668.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60815 E=    -121.104068402940     steps=   71 RMS= 0.78466E-02 Markov E=    -121.251592881751     t=     3668.1
guidesymopt> initial guidesym value for identity orientation=    -19.99907823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54197795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13297034     iterations=    11 aa    -0.297641        -2.89509       -0.370320    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10797588     iterations=    15 aa      1.35785        0.881614        -1.33815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02770121     iterations=     9 aa     0.618615       -0.755044        -2.32303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06595885     iterations=     8 aa     -1.19737       -0.570811       -0.159087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79763078     iterations=     9 aa     0.608974        -1.43944       -0.501754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25877597     iterations=    11 aa     -1.16627         1.58975       -0.825696E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04216311     iterations=    12 aa     0.328418        -3.10746        -1.26660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25877597     iterations=    18 aa    -0.361457        -1.30281        -1.67858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25877597     iterations=    15 aa     0.913384       -0.742894        0.338584    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08639058     iterations=     6 aa     -1.34053        0.406631       -0.934486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06595885     iterations=     8 aa      1.16689         1.42844        0.489642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08639058     iterations=    12 aa      1.07315         1.59652         1.00078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69040892     iterations=    15 aa     -1.63095       -0.482553        0.742206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86299209     iterations=     7 aa    -0.444286        0.415840         2.38935    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02770121     iterations=    20 aa    -0.196510E-01    0.977801         2.33113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25877597     iterations=    21 aa     -2.15055        0.189155E-01     1.08592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10986352     iterations=    12 aa     -2.89940       -0.988639        0.943188E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04188927     iterations=    10 aa      2.24895       -0.280207E-01    0.358297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87922070     iterations=    12 aa      1.66463       -0.535570         2.53504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02770121     iterations=    10 aa     0.504496        0.608107         1.00195    
guidesymopt> BEST orientation guidesym value     -20.54197795     for aa      1.911716835         1.100248260       -0.3203354132     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1040684     RMS=    0.7846556072E-02
guidesymcheck> mean and sd:         0.4755909256        0.4116325042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.4395889663        2.4395889663       -3.2363251298
guidesymcheck> mean and sd:         0.4909843026        0.4224717032 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.8430697372        2.1925672402       -3.5307144424
      48        2.2041227022        2.3604230796       -3.3871852452
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60816 E=     -121.0211066544 steps=   71 RMS= 0.73909E-02                               t=     3668.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60817 E=     -120.4035675607 steps=   49 RMS= 0.68854E-02                               t=     3668.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60818 E=    -120.422257940931     steps=   81 RMS= 0.69549E-02 Markov E=    -121.104068402940     t=     3668.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60819 E=    -121.103617498914     steps=   65 RMS= 0.57352E-02 Markov E=    -121.104068402940     t=     3668.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60820 E=    -119.756217907604     steps=  115 RMS= 0.64519E-02 Markov E=    -121.103617498914     t=     3668.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60821 E=    -119.441123033646     steps=  125 RMS= 0.73369E-02 Markov E=    -121.103617498914     t=     3668.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60822 E=    -120.017632059393     steps=   78 RMS= 0.60719E-02 Markov E=    -121.103617498914     t=     3668.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60823 E=    -120.232624833854     steps=  110 RMS= 0.68717E-02 Markov E=    -121.103617498914     t=     3668.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60824 E=    -121.250870512535     steps=   76 RMS= 0.72047E-02 Markov E=    -121.103617498914     t=     3668.6
guidesymopt> initial guidesym value for identity orientation=    -20.15544487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26856524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07930535     iterations=    13 aa     0.761778        0.918001E-01   -0.359247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23003911     iterations=    13 aa     -2.18090       -0.319712       -0.541231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80139805     iterations=    11 aa     -2.17163        0.685190         1.30536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17514899     iterations=     8 aa      1.23958        -2.41041       -0.873043E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03562402     iterations=    10 aa    -0.279136        0.847464         2.40736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86192762     iterations=    11 aa     -1.74534       -0.239805         2.41260    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52811232     iterations=    16 aa      1.18266       -0.336958         1.07345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80626941     iterations=     8 aa      1.31462       -0.742100       -0.481635    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22406659     iterations=     9 aa    -0.896917       -0.646816E-01    0.825475    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28912913     iterations=     7 aa     -1.40906        -2.43937       -0.888736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22406659     iterations=     9 aa     0.894687E-01     1.13988        -2.35125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23750319     iterations=     9 aa     0.849312         1.07850        -2.75124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13204386     iterations=     8 aa     -1.35159       -0.109144E-01   -0.980536E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26856524     iterations=     9 aa     0.650992E-01   -0.910641E-01    -1.57428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00317095     iterations=    10 aa    -0.374128        -2.00592         1.57377    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73133326     iterations=    14 aa     -1.02705        0.775828        -2.59003    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73133326     iterations=    12 aa     0.583317E-01     2.35784        0.800764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22867971     iterations=    11 aa    -0.711265        0.861036        -2.43920    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73133326     iterations=     8 aa     -1.04696        0.640817        -2.42452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14944036     iterations=    12 aa      1.25883         1.38766        0.772365    
guidesymopt> BEST orientation guidesym value     -20.73133326     for aa     -1.027048602        0.7758279164        -2.590026991     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2508705     RMS=    0.7204663538E-02
guidesymcheck> mean and sd:         0.4526627394        0.3845683505 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6571125398        1.6571125398       -3.5913881403
      32        1.8751825744        1.8751825744       -3.8550531920
guidesymcheck> suggest replacing atom       32 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60825 E=     -120.4145254844 steps=   72 RMS= 0.62609E-02                               t=     3668.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60826 E=     -120.0589099041 steps=   87 RMS= 0.67009E-02                               t=     3668.8
guidesymcheck> mean and sd:         0.4293130596        0.3459225443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.9508336646        2.0600370792       -3.6560320937
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60827 E=    -119.490279541397     steps=  147 RMS= 0.67605E-02 Markov E=    -121.250870512535     t=     3668.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60828 E=    -121.324962683901     steps=   59 RMS= 0.44592E-02 Markov E=    -121.250870512535     t=     3668.9
guidesymopt> initial guidesym value for identity orientation=    -20.04955306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92350584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00367736     iterations=     7 aa      2.03454         1.43906         1.72436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21682647     iterations=    11 aa     0.836352       -0.926308       -0.328667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07001681     iterations=    13 aa     0.293764        -1.62154        0.458700    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51121344     iterations=    12 aa    -0.532047        -1.30801        -1.76614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18253352     iterations=    15 aa     0.382986         3.34052         1.38915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18253352     iterations=     8 aa      2.20412       -0.537278        0.500507    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92350584     iterations=    12 aa     -1.03621        0.989740E-01    -1.63491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78211486     iterations=    16 aa     0.936694        0.825753       -0.306467    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32194291     iterations=    12 aa     0.874101        -1.10843        -2.71151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18253352     iterations=    24 aa      1.53833        -1.60537       -0.117260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32194291     iterations=     6 aa     0.879123        -2.43192         1.29486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96903577     iterations=     9 aa    -0.490902E-01    0.629585         2.25091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51121344     iterations=    10 aa     -1.46540        -1.04120        -2.62477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69123370     iterations=     6 aa     0.519267       -0.329837         1.59202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87070896     iterations=     9 aa    -0.857627E-01    0.962109        0.121099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18253352     iterations=    13 aa     -2.24734        -1.91571        -1.44453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16946405     iterations=    11 aa    -0.382007E-01    0.179866        0.548060    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92350584     iterations=    12 aa      1.64400         1.49916       -0.581815E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90861760     iterations=    10 aa     -1.71566        0.448128       -0.776877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13509386     iterations=    11 aa     0.913464         2.70089        0.482015    
guidesymopt> BEST orientation guidesym value     -20.92350584     for aa     -1.036211048        0.9897400845E-01    -1.634908987     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3249627     RMS=    0.4459212170E-02
guidesymcheck> mean and sd:         0.4073670029        0.3423590701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4507717399        1.4507717399       -3.3318828796
guidesymcheck> mean and sd:         0.4021505935        0.3237037209 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.4080740894        1.4823221457       -3.7731791224
      45        1.4578363810        1.5514318633       -3.6677251338
guidesymcheck> suggest replacing atom       45 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60829 E=     -120.0727073074 steps=   60 RMS= 0.75519E-02                               t=     3668.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60830 E=     -120.5237085960 steps=   54 RMS= 0.78106E-02                               t=     3669.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60831 E=    -120.531925319077     steps=   75 RMS= 0.75842E-02 Markov E=    -121.324962683901     t=     3669.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60832 E=    -121.510718926104     steps=   70 RMS= 0.70710E-02 Markov E=    -121.324962683901     t=     3669.0
guidesymopt> initial guidesym value for identity orientation=    -20.00110645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88331848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13616270     iterations=    24 aa     -1.21887       -0.511453        0.188125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27801420     iterations=    11 aa     -2.59550        -1.54064       -0.190174    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88331848     iterations=    11 aa    -0.509136       -0.762055        0.399763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44719673     iterations=    13 aa    -0.139282         1.99949       -0.728408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92523897     iterations=    20 aa      2.84826        0.887883        -1.30481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26494466     iterations=    14 aa     0.919954       -0.913552        -2.46445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10522826     iterations=     6 aa     -1.73200        -2.19025        -1.36683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92523897     iterations=    10 aa     0.499394       -0.671803        0.366657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06690537     iterations=    13 aa      1.96809       -0.415699E-01    -2.16488    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72409477     iterations=     9 aa     0.687806        0.127205         1.09438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69792839     iterations=     6 aa     0.236800         1.70475       -0.655337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27801420     iterations=    15 aa     -1.04357         3.11585       -0.145302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03583924     iterations=    13 aa    -0.836997        0.157351        0.343229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10522826     iterations=     7 aa    -0.940233       -0.919091         2.67323    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88331848     iterations=     8 aa      2.37980       -0.112007       -0.847102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97026258     iterations=    13 aa     0.805687        0.683814        -1.19567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33598637     iterations=    14 aa    -0.333943        0.471475        -2.53606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06690537     iterations=    13 aa      1.49507        0.734870        -1.50353    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14145466     iterations=    19 aa     0.770063       -0.380982E-01   -0.895643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09840391     iterations=     9 aa     -2.21155         1.06856        -1.31221    
guidesymopt> BEST orientation guidesym value     -20.88331848     for aa      2.379799793       -0.1120071953       -0.8471019188     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5107189     RMS=    0.7070965640E-02
guidesymcheck> mean and sd:         0.4271995007        0.3534821600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8516640619        1.8516640619       -3.6395759502
guidesymcheck> mean and sd:         0.4233842384        0.3531679983 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6138570745        1.8063130415       -3.5728220172
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60833 E=    -119.602049133786     steps=  127 RMS= 0.64307E-02 Markov E=    -121.510718926104     t=     3669.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60834 E=    -121.511131431217     steps=   73 RMS= 0.65420E-02 Markov E=    -121.510718926104     t=     3669.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60835 E=    -120.612385535586     steps=   90 RMS= 0.64084E-02 Markov E=    -121.511131431217     t=     3669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60836 E=    -120.308484742987     steps=   61 RMS= 0.72760E-02 Markov E=    -121.511131431217     t=     3669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60837 E=    -120.350108019423     steps=  151 RMS= 0.63553E-02 Markov E=    -121.511131431217     t=     3669.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60838 E=    -120.653977109516     steps=  161 RMS= 0.64550E-02 Markov E=    -121.511131431217     t=     3669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60839 E=    -119.564708183504     steps=   64 RMS= 0.67707E-02 Markov E=    -121.511131431217     t=     3669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60840 E=    -120.273472424057     steps=   95 RMS= 0.75922E-02 Markov E=    -121.511131431217     t=     3669.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60841 E=    -120.405316841756     steps=   99 RMS= 0.76470E-02 Markov E=    -121.511131431217     t=     3669.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60842 E=    -121.032746840561     steps=   72 RMS= 0.74858E-02 Markov E=    -121.511131431217     t=     3669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60843 E=    -120.928659753660     steps=  107 RMS= 0.75963E-02 Markov E=    -121.511131431217     t=     3669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60844 E=    -120.539961365415     steps=   92 RMS= 0.78392E-02 Markov E=    -121.511131431217     t=     3669.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60845 E=    -121.511467296908     steps=   66 RMS= 0.49463E-02 Markov E=    -121.511131431217     t=     3669.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60846 E=    -120.877003404070     steps=   88 RMS= 0.66021E-02 Markov E=    -121.511467296908     t=     3669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60847 E=    -121.511860430683     steps=   81 RMS= 0.41976E-02 Markov E=    -121.511467296908     t=     3669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60848 E=    -119.733029522980     steps=  156 RMS= 0.74842E-02 Markov E=    -121.511860430683     t=     3670.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60849 E=    -120.360112144372     steps=   70 RMS= 0.64003E-02 Markov E=    -121.511860430683     t=     3670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60850 E=    -121.528739348180     steps=   65 RMS= 0.48479E-02 Markov E=    -121.511860430683     t=     3670.1
guidesymopt> initial guidesym value for identity orientation=    -19.92256025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91642369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88082629     iterations=    11 aa     0.377007E-01    -1.72500        0.289584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66092249     iterations=     9 aa     -2.35013         1.04643        0.526770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74169851     iterations=    13 aa     0.581540       -0.934248        0.842013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19419755     iterations=    10 aa     0.799117        -2.06912        -1.81931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24272658     iterations=    12 aa      1.13669       -0.111354E-01    -1.29483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16281176     iterations=    14 aa    -0.172727        0.170771         2.09312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78619827     iterations=     6 aa     0.838094       -0.505897       -0.453995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24272658     iterations=    14 aa     -2.15814         1.14274        -1.31440    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91642369     iterations=    11 aa     0.223222        -1.04966         1.80927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85299078     iterations=     8 aa    -0.886562        0.765105         1.77936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66092249     iterations=     6 aa    -0.458929E-01   -0.686068        -1.09430    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91642369     iterations=    13 aa      1.00180         2.00978        0.341187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22795145     iterations=    11 aa     -1.17061         2.87100        0.703163    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91642369     iterations=    11 aa     0.224906        -1.04983         1.81196    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91642369     iterations=    14 aa    -0.918551         2.35755         1.13927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00642385     iterations=    12 aa    -0.633510        0.225269        0.793100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13279093     iterations=     9 aa     0.434046       -0.920547       -0.828672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25414883     iterations=    15 aa      1.40529        0.266148         1.80450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78651460     iterations=    10 aa      3.15039       -0.954922E-01   -0.431356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15422075     iterations=    12 aa    -0.429536        -2.44092        -1.07258    
guidesymopt> BEST orientation guidesym value     -20.91642369     for aa     0.2232222727        -1.049656298         1.809269016     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5287393     RMS=    0.4847877825E-02
guidesymcheck> mean and sd:         0.3994755736        0.3580524485 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7150126132        1.7150126132       -3.3755046123
      48        1.7330404560        1.7330404560       -3.5470437590
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60851 E=     -120.8525989105 steps=   52 RMS= 0.72627E-02                               t=     3670.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60852 E=     -120.6914715224 steps=  114 RMS= 0.61633E-02                               t=     3670.2
guidesymcheck> mean and sd:         0.3973030612        0.3548170505 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      38        1.5909742432        1.7076977512       -3.4376061999
      45        1.8887088244        2.0661083704       -3.2795074539
guidesymcheck> suggest replacing atom       45 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60853 E=     -120.4071856868 steps=   60 RMS= 0.73298E-02                               t=     3670.3
guidesymcheck> suggest replacing atom       38 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60854 E=     -120.7713536491 steps=   67 RMS= 0.63141E-02                               t=     3670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60855 E=    -120.000991738809     steps=   64 RMS= 0.67316E-02 Markov E=    -121.528739348180     t=     3670.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60856 E=    -120.336756444884     steps=   89 RMS= 0.60947E-02 Markov E=    -121.528739348180     t=     3670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60857 E=    -121.527991145338     steps=   66 RMS= 0.68050E-02 Markov E=    -121.528739348180     t=     3670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60858 E=    -120.841132984142     steps=   66 RMS= 0.59147E-02 Markov E=    -121.527991145338     t=     3670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60859 E=    -121.527499895280     steps=   58 RMS= 0.69068E-02 Markov E=    -121.527991145338     t=     3670.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60860 E=    -120.055543732385     steps=  133 RMS= 0.62308E-02 Markov E=    -121.527499895280     t=     3670.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60861 E=    -121.062022274910     steps=   78 RMS= 0.78916E-02 Markov E=    -121.527499895280     t=     3670.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60862 E=    -121.528107687690     steps=   48 RMS= 0.66906E-02 Markov E=    -121.527499895280     t=     3670.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60863 E=    -120.879633158112     steps=  119 RMS= 0.70371E-02 Markov E=    -121.528107687690     t=     3670.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60864 E=    -121.528015551299     steps=   98 RMS= 0.69897E-02 Markov E=    -121.528107687690     t=     3670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60865 E=    -121.527651510517     steps=   59 RMS= 0.79521E-02 Markov E=    -121.528015551299     t=     3670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60866 E=    -121.528203464610     steps=   56 RMS= 0.73432E-02 Markov E=    -121.527651510517     t=     3670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60867 E=    -121.527862808323     steps=  113 RMS= 0.75232E-02 Markov E=    -121.528203464610     t=     3670.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60868 E=    -120.332230800151     steps=   93 RMS= 0.62604E-02 Markov E=    -121.527862808323     t=     3670.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60869 E=    -121.528535823866     steps=   76 RMS= 0.54626E-02 Markov E=    -121.527862808323     t=     3671.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60870 E=    -121.527362203081     steps=   53 RMS= 0.71052E-02 Markov E=    -121.528535823866     t=     3671.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60871 E=    -121.029247977331     steps=   77 RMS= 0.63543E-02 Markov E=    -121.527362203081     t=     3671.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60872 E=    -120.593282687901     steps=   60 RMS= 0.73549E-02 Markov E=    -121.527362203081     t=     3671.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60873 E=    -120.238193787631     steps=  147 RMS= 0.55430E-02 Markov E=    -121.527362203081     t=     3671.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60874 E=    -119.005489499818     steps=  108 RMS= 0.68624E-02 Markov E=    -121.527362203081     t=     3671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60875 E=    -119.858844942267     steps=   61 RMS= 0.73237E-02 Markov E=    -121.527362203081     t=     3671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60876 E=    -121.527772134028     steps=   67 RMS= 0.77016E-02 Markov E=    -121.527362203081     t=     3671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60877 E=    -120.235281552465     steps=   72 RMS= 0.67583E-02 Markov E=    -121.527772134028     t=     3671.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60878 E=    -120.920863366953     steps=  108 RMS= 0.76089E-02 Markov E=    -121.527772134028     t=     3671.4
guidesymopt> initial guidesym value for identity orientation=    -19.65955831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19948521    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65157176     iterations=     9 aa    -0.194366         1.90005         2.26686    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19948521     iterations=    13 aa      2.13675         1.52412         1.24556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95290067     iterations=    11 aa      2.01406        0.937622       -0.412638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06057963     iterations=    20 aa     0.725121         1.28854         2.83832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.49409640     iterations=     9 aa    -0.448033         1.36064        0.124996    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.19948521     iterations=    17 aa     -1.00724       -0.125319         1.48543    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.19948521     iterations=    14 aa    -0.765639        -2.44207        -1.17170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69742777     iterations=    18 aa     0.155868        0.220430        0.692376    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95290067     iterations=    20 aa     0.389567        -1.09227         2.01644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78697559     iterations=    21 aa    -0.385896        -1.05660        0.799429E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.19948521     iterations=    14 aa      1.73341         2.24635         1.39684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78697559     iterations=    15 aa     0.562068         1.93808        0.919911E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86071833     iterations=    10 aa    -0.433158       -0.508941       -0.437118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06057963     iterations=     9 aa     0.993631       -0.637066E-01    0.885936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74363272     iterations=    11 aa     -3.04249        0.546157       -0.115332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85493175     iterations=    14 aa     0.886997        0.731578       -0.970140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64803574     iterations=    13 aa    -0.866497E-02   -0.861206         1.76890    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68338909     iterations=    13 aa     -2.90745        -1.11794        0.179161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86071833     iterations=    10 aa    -0.503031         2.51958        0.552560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85493175     iterations=     9 aa    -0.786851         1.01466         1.76211    
guidesymopt> BEST orientation guidesym value     -20.19948521     for aa      2.136747875         1.524124351         1.245555094     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9208634     RMS=    0.7608948977E-02
guidesymcheck> mean and sd:         0.4642480978        0.3231017135 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5763687561        1.5763687561       -3.4875657428
guidesymcheck> mean and sd:         0.4926651446        0.4000121001 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.7076827814        2.6760528468       -3.4522245010
       5        1.9204990923        2.6254223852       -3.8122415279
guidesymcheck> suggest replacing atom        5 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60879 E=     -120.9277042329 steps=   61 RMS= 0.73940E-02                               t=     3671.5
guidesymcheck> suggest replacing atom       63 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60880 E=     -120.4413618757 steps=  139 RMS= 0.60496E-02                               t=     3671.6
guidesymcheck> new minimum improves the energy from     -120.9208634     to     -120.9277042    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60881 E=    -119.436855170736     steps=  115 RMS= 0.71951E-02 Markov E=    -120.927704232906     t=     3671.7
guidesymopt> initial guidesym value for identity orientation=    -19.70281242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38153073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80630948     iterations=    10 aa    -0.752726        -2.15589        -1.58672    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79378012     iterations=    12 aa     0.398267       -0.510127        0.643290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29282165     iterations=    14 aa      1.34188       -0.628197        -2.31598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07792164     iterations=    11 aa    -0.872042         2.24822        0.953546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57268260     iterations=     8 aa      2.40003        -1.39557       -0.271398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90856944     iterations=    12 aa      1.60160         1.84153       -0.105623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65216361     iterations=    16 aa    -0.445440         1.39223        0.541234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81869313     iterations=    14 aa     0.412956E-01    -1.80861         2.08427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80630948     iterations=    10 aa    -0.621625        -2.15812        -1.53050    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45914249     iterations=    13 aa      1.98682        -1.08839        0.171351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83430961     iterations=     8 aa     -1.95152        -2.32109       -0.131771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80630948     iterations=    10 aa    -0.264094         1.33959        -1.24921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69735044     iterations=     9 aa     -1.90131        0.391859        -2.35156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38153073     iterations=     8 aa      1.16289       -0.388374        -2.02675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11831090     iterations=    10 aa     -1.16912         1.86608       -0.456342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29282165     iterations=    16 aa    -0.608405E-02    -2.13220        0.820914    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00015955     iterations=    15 aa     0.672747        -1.07497         2.43785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79378012     iterations=     9 aa     0.739760         2.47241       -0.493607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74209948     iterations=     9 aa     -1.41293        -1.05757        0.320127    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45914249     iterations=     9 aa     0.943180        -2.11165       -0.512332    
guidesymopt> BEST orientation guidesym value     -20.45914249     for aa      1.986819303        -1.088391460        0.1713513730     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9277042     RMS=    0.7195102040E-02
guidesymcheck> mean and sd:         0.4527669142        0.3419794449 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4359072890        0.3229871256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60882 E=    -120.424492010836     steps=  137 RMS= 0.43843E-02 Markov E=    -120.927704232906     t=     3671.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60883 E=    -120.334343019841     steps=  129 RMS= 0.64987E-02 Markov E=    -120.927704232906     t=     3671.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60884 E=    -120.505016284221     steps=  142 RMS= 0.70940E-02 Markov E=    -120.927704232906     t=     3671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60885 E=    -120.346338822965     steps=   57 RMS= 0.77740E-02 Markov E=    -120.927704232906     t=     3671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60886 E=    -120.169263772605     steps=  130 RMS= 0.76406E-02 Markov E=    -120.927704232906     t=     3672.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60887 E=    -121.149247057502     steps=  119 RMS= 0.73618E-02 Markov E=    -120.927704232906     t=     3672.1
guidesymopt> initial guidesym value for identity orientation=    -19.79233816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22356756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98835388     iterations=    14 aa     0.813166E-01    0.125340        -1.10753    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22356756     iterations=    12 aa     -1.66715        -1.19148       -0.321517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30858548     iterations=    23 aa    -0.904850        0.240680        0.748981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79764838     iterations=    13 aa     0.555222        0.170123        -2.37216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25034705     iterations=    10 aa     0.973768        0.177236         1.02543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19064122     iterations=    15 aa     0.260470         2.23540        -1.09344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89287449     iterations=     7 aa     -1.87123        -1.02005        -1.88916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89287449     iterations=    10 aa     -1.76832        0.243538         1.79734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71889155     iterations=    20 aa     -1.62661       -0.589622        0.287373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88972403     iterations=    12 aa      1.01880        -2.97080       -0.198118    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.30858548     iterations=    16 aa     0.512410         1.11496        -2.43266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22356756     iterations=    13 aa     0.471857        -2.18053         1.08647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83594658     iterations=    10 aa    -0.765781         1.66716        -2.23796    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.30858548     iterations=    10 aa     -1.01262       -0.329759         1.79987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25034705     iterations=    12 aa     -1.47758        -2.18290         1.31127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74141899     iterations=    12 aa    -0.342499         1.63047        -1.08594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79764838     iterations=     7 aa      1.56524        -2.27403        0.390241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19064122     iterations=    18 aa     -1.91844        0.799303        0.457666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79764838     iterations=     9 aa     0.585206        0.133795        -2.51254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89001921     iterations=    10 aa    -0.594690       -0.473879        0.226889    
guidesymopt> BEST orientation guidesym value     -20.30858548     for aa     0.5124097203         1.114960970        -2.432657693     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1492471     RMS=    0.7361776170E-02
guidesymcheck> mean and sd:         0.4895351938        0.3257386534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5247272953        1.5247272953       -3.9586715330
guidesymcheck> mean and sd:         0.5050759322        0.3380415553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5645486290        2.5432156838       -3.4664104702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60888 E=    -121.286096203732     steps=   67 RMS= 0.76343E-02 Markov E=    -121.149247057502     t=     3672.2
guidesymopt> initial guidesym value for identity orientation=    -19.49703302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01612526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93376983     iterations=     9 aa      1.01896        -2.90796        -1.23823    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.08315764     iterations=    16 aa    -0.478178         1.05671         1.83277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01612526     iterations=     8 aa     0.118658        -2.07621         1.27469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.08315764     iterations=    10 aa     0.719923        0.683362       -0.412164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83347166     iterations=    13 aa    -0.856596         1.25265        0.605883    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.10453590     iterations=     9 aa     0.618510E-01    -1.11279        -2.03252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99853899     iterations=     9 aa      1.54002        -1.26225       -0.188456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78627392     iterations=    12 aa      1.01736         1.65472        0.949500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70655592     iterations=     7 aa     -1.73989       -0.134524       -0.893514E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74253535     iterations=     8 aa     0.626566         1.15512       -0.356234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87027068     iterations=    12 aa     -1.42097       -0.503379         1.90218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09591851     iterations=    10 aa     0.158819        -1.00031        -1.32816    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.29750339     iterations=    22 aa    -0.960470        0.220364        0.914069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85628310     iterations=     8 aa    -0.660094         2.30278        0.916642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69788856     iterations=     7 aa     0.551657         1.77932        -1.85250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80736663     iterations=     7 aa     -1.24678        0.419713         1.21333    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.29750339     iterations=    21 aa      2.32500        0.944543E-01    0.824191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10453590     iterations=    14 aa     0.578404         1.22930         2.76643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83347166     iterations=    14 aa     0.453389         1.47764       -0.836523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87027068     iterations=    10 aa    -0.123373         1.32904        -1.19085    
guidesymopt> BEST orientation guidesym value     -20.29750339     for aa      2.324995572        0.9445434383E-01    0.8241907803     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2860962     RMS=    0.7634334747E-02
guidesymcheck> mean and sd:         0.5154518721        0.3873151388 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4909862255        0.3533735475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60889 E=    -120.698035176568     steps=   99 RMS= 0.57998E-02 Markov E=    -121.286096203732     t=     3672.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60890 E=    -121.286597940424     steps=   70 RMS= 0.48619E-02 Markov E=    -121.286096203732     t=     3672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60891 E=    -120.327682068218     steps=   84 RMS= 0.70614E-02 Markov E=    -121.286597940424     t=     3672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60892 E=    -120.630995117192     steps=   66 RMS= 0.67649E-02 Markov E=    -121.286597940424     t=     3672.4
guidesymopt> initial guidesym value for identity orientation=    -19.88379388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38818369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90319083     iterations=    11 aa     0.333384        0.605815       -0.531287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02661449     iterations=     8 aa     -1.33789       -0.105259         1.09370    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38818369     iterations=    13 aa     0.732646        0.671345       -0.144760E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92145445     iterations=     9 aa     0.361589        -2.09870        -1.95955    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42043017     iterations=    10 aa     -1.94142        -2.06581        -1.47117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98407240     iterations=     7 aa    -0.180621        0.462352        -1.02355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30044123     iterations=     8 aa    -0.865289       -0.560704         2.30765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91603077     iterations=    18 aa     -1.26219         1.40518        0.362268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80569814     iterations=    11 aa     -1.71420       -0.900300         1.59122    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31988250     iterations=    16 aa     0.474104       -0.867286       -0.684955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86900335     iterations=    11 aa      2.13292        0.235802         2.04031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90319083     iterations=     9 aa     -2.11779        -1.45545       -0.617314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16883767     iterations=     8 aa     -1.33730        0.621080        -1.32416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38818369     iterations=     8 aa     -1.41149        -1.62230        0.122335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89433430     iterations=    11 aa    -0.889726         1.90785        0.356614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02661449     iterations=    13 aa    -0.984183        0.795606       -0.206920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16883767     iterations=    10 aa    -0.247529        -1.56446         1.73117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38818369     iterations=    11 aa     0.839363        0.540934       -0.324618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90319083     iterations=     8 aa     0.221253        -2.46871        0.273662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00660284     iterations=     8 aa      2.51014        -1.50802       -0.249869    
guidesymopt> BEST orientation guidesym value     -20.42043017     for aa     -1.941417003        -2.065814161        -1.471174019     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6309951     RMS=    0.6764897904E-02
guidesymcheck> mean and sd:         0.4933344823        0.3255012682 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4849966312        0.3602562406 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.6437108412        2.1537349439       -3.2854118164
      44        1.7550066337        3.1722988881       -3.5144347940
guidesymcheck> suggest replacing atom       44 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60893 E=     -120.2765221633 steps=   90 RMS= 0.69969E-02                               t=     3672.4
guidesymcheck> suggest replacing atom        7 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60894 E=     -119.8264657192 steps=   99 RMS= 0.73977E-02                               t=     3672.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60895 E=    -120.181696725800     steps=   88 RMS= 0.59957E-02 Markov E=    -120.630995117192     t=     3672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60896 E=    -119.892735075378     steps=  145 RMS= 0.76904E-02 Markov E=    -120.630995117192     t=     3672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60897 E=    -120.260305974344     steps=   76 RMS= 0.78180E-02 Markov E=    -120.630995117192     t=     3672.7
guidesymopt> initial guidesym value for identity orientation=    -19.87397929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29828604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62914081     iterations=    12 aa      2.08748         1.94758        -1.51807    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62914081     iterations=    11 aa    -0.275229         2.26585       -0.810925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91985646     iterations=    13 aa    -0.843581       -0.876576        -1.25759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01244466     iterations=     7 aa      1.22590         1.28686         1.98155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99461805     iterations=    11 aa      2.43475        0.780904        -1.45940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42297841     iterations=    21 aa    -0.154063         1.03662        -1.42521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00663583     iterations=     9 aa    -0.559837         1.41953        0.201085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01179278     iterations=    20 aa     0.769457        -2.98847       -0.503034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18644833     iterations=     9 aa     -1.50899        0.436841        -1.31444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04259959     iterations=     9 aa      2.71261        -1.39717       -0.873354E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00663583     iterations=    12 aa     0.109779        -1.62255       -0.280781    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23455720     iterations=     8 aa     -1.59078       -0.532907        0.191527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96386675     iterations=    12 aa     0.949427        -2.34213        0.483538    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62914081     iterations=    11 aa      1.09124        0.648446         2.26103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42297841     iterations=    17 aa     0.255609        -2.32873       -0.879367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29828604     iterations=    14 aa    -0.435550         2.61804        0.991002    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42297841     iterations=    12 aa      1.11709        -1.92469       -0.445563    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62914081     iterations=     8 aa    -0.139068        -1.13203        -1.76159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29828604     iterations=    16 aa      2.21475        0.858578       -0.205574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25343440     iterations=    13 aa    -0.695254E-01     1.05945         1.14013    
guidesymopt> BEST orientation guidesym value     -20.62914081     for aa    -0.1390684096        -1.132029874        -1.761591700     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2603060     RMS=    0.7818008478E-02
guidesymcheck> mean and sd:         0.4402067556        0.2821453861 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.2905885883        1.2905885883       -3.6648556353
      58        1.3841204413        1.3841204413       -3.0057279962
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60898 E=     -119.5694844652 steps=   80 RMS= 0.63810E-02                               t=     3672.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60899 E=     -119.7871330302 steps=   99 RMS= 0.73307E-02                               t=     3672.8
guidesymcheck> mean and sd:         0.4491279507        0.2918221153 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60900 E=    -118.433926770042     steps=   76 RMS= 0.77331E-02 Markov E=    -120.260305974344     t=     3672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60901 E=    -118.950792942236     steps=   72 RMS= 0.60559E-02 Markov E=    -120.260305974344     t=     3672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60902 E=    -120.442519309781     steps=   87 RMS= 0.52915E-02 Markov E=    -120.260305974344     t=     3673.0
guidesymopt> initial guidesym value for identity orientation=    -19.70600976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37652674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23240463     iterations=    20 aa    -0.445049         1.03122         2.15014    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23240463     iterations=    11 aa     -2.36245       -0.159373       -0.767851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96723250     iterations=    10 aa     -1.85729        -1.01362        0.625271E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46728978     iterations=    11 aa    -0.826131       -0.612149       -0.676692    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52887297     iterations=    14 aa     0.989197         1.00730         2.63906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23571755     iterations=    13 aa      1.50451        -2.36171        -1.60678    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52887297     iterations=    19 aa     -2.28760       -0.124718        0.829370    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52887297     iterations=    12 aa    -0.949131         1.99019       -0.493930    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52887297     iterations=    16 aa    -0.169397         2.30646       -0.888976    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71224651     iterations=    10 aa    -0.845281         1.69171        -1.31595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08479176     iterations=    14 aa     -1.88950        -2.10585        -1.06722    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89454013     iterations=    13 aa      1.21660         1.17795        -1.39502    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46728978     iterations=    10 aa     0.799702         1.98764        0.210964    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46728978     iterations=    12 aa     0.391164        -1.07886         1.64603    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52887297     iterations=    10 aa     -2.08573        0.681566        0.429792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78235235     iterations=     8 aa    -0.313499       -0.113287       -0.714913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37652674     iterations=    14 aa    -0.790857       -0.422203         1.75851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90464863     iterations=    17 aa     0.249576        -1.23150        -3.00369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63583661     iterations=    10 aa    -0.755764         1.52695         1.73553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89454013     iterations=    10 aa      1.55825        0.924193        -1.73078    
guidesymopt> BEST orientation guidesym value     -20.52887297     for aa     -2.287597293       -0.1247183751        0.8293703080     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4425193     RMS=    0.5291528061E-02
guidesymcheck> mean and sd:         0.4810972280        0.3353812474 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5000706446        0.3422509661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.6225402774        3.0312816830       -3.5744514881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60903 E=    -119.518476899961     steps=   88 RMS= 0.75977E-02 Markov E=    -120.442519309781     t=     3673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60904 E=    -119.800546013219     steps=  113 RMS= 0.70884E-02 Markov E=    -120.442519309781     t=     3673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60905 E=    -119.462877695599     steps=  121 RMS= 0.38422E-02 Markov E=    -120.442519309781     t=     3673.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60906 E=    -120.467310032494     steps=   55 RMS= 0.77352E-02 Markov E=    -120.442519309781     t=     3673.2
guidesymopt> initial guidesym value for identity orientation=    -19.88780562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71064359    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71196742     iterations=    19 aa     0.300032        -2.00122        0.206444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25885300     iterations=    12 aa     0.103669       -0.745083         2.36657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01983585     iterations=     8 aa     -1.13260         1.46016        0.911047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07137758     iterations=    10 aa     0.384194       -0.166697        -3.20392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21104979     iterations=    14 aa    -0.756246        -2.13946        0.899821    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52555581     iterations=    10 aa     -1.20220        0.138619        -1.62948    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71064359     iterations=    20 aa    -0.903438        0.421073        0.486153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35594401     iterations=    13 aa     -2.41731        0.398856       -0.927967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01983585     iterations=    15 aa      1.82204        0.957817        -1.53393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25885300     iterations=     9 aa    -0.548918       -0.197268       -0.267030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60194185     iterations=    22 aa     -1.00176        -1.10423        -2.86256    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71064359     iterations=    17 aa    -0.345629        0.970034       -0.964588    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71064359     iterations=    10 aa      1.86316        -1.09709        0.195441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24201870     iterations=    14 aa    -0.697657        -1.80261         1.43530    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71064359     iterations=     8 aa     0.442736         1.17865        -2.20816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20773038     iterations=     9 aa      2.15810         2.10648       -0.537156    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54227647     iterations=    13 aa    -0.151964         2.23305        0.707142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20773038     iterations=     9 aa    -0.966381E-01   -0.390026        -1.57342    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71064359     iterations=    10 aa     -1.07001       -0.743750         2.34296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60194185     iterations=    32 aa    -0.432289         2.25115       -0.761594    
guidesymopt> BEST orientation guidesym value     -20.71064359     for aa      1.863161893        -1.097092146        0.1954406591     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4673100     RMS=    0.7735168347E-02
guidesymcheck> mean and sd:         0.4624509699        0.4040207680 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.0226333775        2.0226333775       -3.5096507987
      40        2.3929510729        2.3929510729       -3.5302065769
guidesymcheck> suggest replacing atom       40 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60907 E=     -120.4531303720 steps=   64 RMS= 0.78872E-02                               t=     3673.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60908 E=     -119.9267440726 steps=   71 RMS= 0.56770E-02                               t=     3673.3
guidesymcheck> mean and sd:         0.4314421007        0.2943938764 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60909 E=    -119.182638620443     steps=  114 RMS= 0.72241E-02 Markov E=    -120.467310032494     t=     3673.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60910 E=    -119.125730601427     steps=  202 RMS= 0.79994E-02 Markov E=    -120.467310032494     t=     3673.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60911 E=    -120.713771854986     steps=   78 RMS= 0.72448E-02 Markov E=    -120.467310032494     t=     3673.6
guidesymopt> initial guidesym value for identity orientation=    -19.59966299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59295188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00868418     iterations=    10 aa     0.581358        -1.12825       -0.805661    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94621919     iterations=    18 aa     -1.75914       -0.970987E-01   -0.769822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33730894     iterations=     9 aa     0.127176        -1.07091        -1.37440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83585444     iterations=     9 aa    -0.461107        -1.48053       -0.272831    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09347939     iterations=    13 aa     -2.15509       -0.652045       -0.877597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80136922     iterations=    12 aa     -2.73345        0.507663E-01     1.64136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87189559     iterations=    12 aa     0.477157        -1.31136        0.724986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92700902     iterations=    15 aa    -0.565302        -1.47219         1.71594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92700902     iterations=    23 aa     0.857796         1.83843         1.33127    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99572684     iterations=    15 aa      1.10315         1.02748        0.806688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84132503     iterations=    11 aa    -0.548205       -0.348323        0.212581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33489140     iterations=    21 aa    -0.378081         2.31319        0.913473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94621919     iterations=     7 aa     -1.79000        0.109855       -0.937030    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09347939     iterations=    12 aa      1.12786        0.232068        -1.54113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99572684     iterations=     9 aa     -1.63859       -0.396937       -0.228921E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42920582     iterations=    13 aa      1.81831        -1.55324       -0.271281    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93341202     iterations=     7 aa     0.329751       -0.181553         1.52897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33489140     iterations=    22 aa     -2.61453         1.37976         1.51399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09347939     iterations=     8 aa     0.468824        0.913374        0.711722E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59295188     iterations=    10 aa    -0.550180        0.845233       -0.601286    
guidesymopt> BEST orientation guidesym value     -20.59295188     for aa    -0.9660297144        -1.065069183         2.651415592     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7137719     RMS=    0.7244795289E-02
guidesymcheck> mean and sd:         0.4799175370        0.3648724362 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5041195656        0.3933540934 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8916813124        2.5079045752       -3.6498114415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60912 E=    -120.841003975450     steps=   79 RMS= 0.79356E-02 Markov E=    -120.713771854986     t=     3673.6
guidesymopt> initial guidesym value for identity orientation=    -19.57024105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66379001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83712859     iterations=     7 aa    -0.132122       -0.398405        -1.93041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83712859     iterations=     8 aa     0.440115        0.135225         2.39199    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66379001     iterations=    14 aa     -1.04275        0.239512E-01     1.20738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82120417     iterations=     9 aa     0.987759E-01   -0.190200       -0.325017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04795811     iterations=     9 aa     -1.12048        -1.96793        0.240096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39241294     iterations=    10 aa     0.168134E-01    -1.06666        -1.38149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78720172     iterations=    15 aa     -1.04109        -1.36584        -1.37016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74486890     iterations=     7 aa    -0.551596         1.43351        0.500233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74743146     iterations=     9 aa      1.27950        -1.37921       -0.980439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04795811     iterations=    10 aa     -2.33022         1.30716        -1.23745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04795811     iterations=     9 aa     -1.97568        -1.12731       -0.330129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52072508     iterations=    24 aa      2.45081        0.271308        0.532777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78720172     iterations=     6 aa      1.08121         1.41707        -1.33752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74486890     iterations=     9 aa      1.03188         1.26818        -1.16196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74743146     iterations=     9 aa      1.12588        -1.56375        -1.14672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04795811     iterations=     9 aa    -0.471538        -2.26933        0.564569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52072508     iterations=    11 aa     -2.63034        -1.94533        -1.14892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61225873     iterations=    13 aa     0.440910        -1.62472        0.790258    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66379001     iterations=    14 aa    -0.992870        0.192714        0.900646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15052042     iterations=     9 aa      2.45802       -0.836927        -1.39707    
guidesymopt> BEST orientation guidesym value     -20.66379001     for aa     0.6970915231         1.169267590        -2.544019352     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8410040     RMS=    0.7935560234E-02
guidesymcheck> mean and sd:         0.4609547113        0.3292619367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4395488697        0.3073060608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4880563480        1.9815146449       -3.5091559997
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60913 E=    -120.985825586926     steps=   89 RMS= 0.63975E-02 Markov E=    -120.841003975450     t=     3673.7
guidesymopt> initial guidesym value for identity orientation=    -19.53772842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65960467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93471235     iterations=    16 aa     0.302357       -0.234013        0.398546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12614860     iterations=    11 aa    -0.320510        -2.31390        0.689953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71641760     iterations=    15 aa     0.978967         1.02979        -2.92607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24176438     iterations=     9 aa     0.600499        -1.03793         1.97042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24176438     iterations=     8 aa    -0.735456       -0.678662       -0.473073    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71641760     iterations=    11 aa    -0.785515        -2.44117        -1.15097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82421493     iterations=     7 aa      1.53929         1.20351        -1.28043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24176438     iterations=    13 aa     -1.89605         1.80085         1.38630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82421493     iterations=     9 aa      1.37349       -0.844058         1.65193    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93471235     iterations=    13 aa     -1.89706         2.00761        0.247683E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29029882     iterations=    10 aa    -0.282582        -1.16500        -1.86081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95090453     iterations=    17 aa     -1.57664         1.61894        -1.81518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29029882     iterations=     9 aa     -2.23719        -1.12407         1.31105    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71641760     iterations=     7 aa      1.81861         2.16383         1.36992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65960467     iterations=    19 aa     0.364330         3.19582         1.19247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24176438     iterations=    13 aa      1.07452         1.86411        0.516479E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29029882     iterations=    13 aa     0.442764       -0.930833       -0.641744    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71641760     iterations=     9 aa    -0.486222        -2.45419        -1.06254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93471235     iterations=     8 aa    -0.573408         2.73809       -0.259658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82421493     iterations=    10 aa     -1.01583        -1.10640        -1.22769    
guidesymopt> BEST orientation guidesym value     -20.71641760     for aa     0.9789665537         1.029786615        -2.926067013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9858256     RMS=    0.6397530607E-02
guidesymcheck> mean and sd:         0.4692398306        0.3293616775 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5775098751        1.5775098751       -3.4534842303
guidesymcheck> mean and sd:         0.4449726492        0.2924104384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60914 E=    -119.334021883609     steps=   69 RMS= 0.52959E-02 Markov E=    -120.985825586926     t=     3673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60915 E=    -119.968308633224     steps=   81 RMS= 0.65814E-02 Markov E=    -120.985825586926     t=     3673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60916 E=    -119.215850286393     steps=  132 RMS= 0.57583E-02 Markov E=    -120.985825586926     t=     3673.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60917 E=    -119.974371607839     steps=  105 RMS= 0.79414E-02 Markov E=    -120.985825586926     t=     3674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60918 E=    -120.984988152972     steps=   71 RMS= 0.66967E-02 Markov E=    -120.985825586926     t=     3674.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60919 E=    -118.695136865136     steps=  159 RMS= 0.74819E-02 Markov E=    -120.984988152972     t=     3674.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60920 E=    -119.880753512726     steps=  149 RMS= 0.59996E-02 Markov E=    -120.984988152972     t=     3674.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60921 E=    -120.729941600823     steps=  128 RMS= 0.58027E-02 Markov E=    -120.984988152972     t=     3674.3
guidesymopt> initial guidesym value for identity orientation=    -19.05693556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09839913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.45152638     iterations=    10 aa    -0.487801         2.78061        0.713432E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54159543     iterations=    12 aa    -0.702307         1.49940        0.775017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62870212     iterations=    13 aa     0.611178        -2.45255         1.95250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85369547     iterations=    19 aa     0.113691         2.30064        0.691143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83842173     iterations=    12 aa     -2.37788        0.480865E-01   -0.842078    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.11979895     iterations=    16 aa     0.731645         2.29494        -1.23561    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.11979895     iterations=    22 aa    -0.327279E-01     2.25482       -0.919297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85369547     iterations=    17 aa     -1.09940        0.201820        -1.94406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62870212     iterations=    14 aa    -0.977891         2.05613        -1.70894    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.11979895     iterations=    12 aa     0.753977         2.29315        -1.24363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52426213     iterations=     7 aa      1.14997        -1.59855        -1.06493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.54159543     iterations=     7 aa      1.84018       -0.652513         1.93393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48167550     iterations=    12 aa     0.236638        0.331660E-01     1.78227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42531355     iterations=    13 aa      1.50994        -1.39587        -1.87991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.41541774     iterations=     6 aa      1.94442         1.42949       -0.878536    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.11979895     iterations=    13 aa     -1.26855         1.68882       -0.200715    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54159543     iterations=    23 aa      1.71969       -0.787432         1.81914    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.11979895     iterations=    14 aa     0.309010        -1.03543       -0.945215    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.11979895     iterations=    11 aa     0.226483        -1.07265        -1.09228    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.44123183     iterations=     9 aa      1.65469        -1.30528       -0.734714    
guidesymopt> BEST orientation guidesym value     -20.11979895     for aa     0.7539769931         2.293148480        -1.243626844     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7299416     RMS=    0.5802666735E-02
guidesymcheck> mean and sd:         0.5146687133        0.3101899462 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5170987396        0.3397133689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6878086300        2.0628538972       -3.4629380809
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60922 E=    -120.219787690922     steps=  152 RMS= 0.72487E-02 Markov E=    -120.729941600823     t=     3674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60923 E=    -120.473583280980     steps=   84 RMS= 0.75069E-02 Markov E=    -120.729941600823     t=     3674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60924 E=    -119.816855386698     steps=   74 RMS= 0.73845E-02 Markov E=    -120.729941600823     t=     3674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60925 E=    -120.728710652241     steps=   56 RMS= 0.74792E-02 Markov E=    -120.729941600823     t=     3674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60926 E=    -120.194119459108     steps=  155 RMS= 0.77949E-02 Markov E=    -120.728710652241     t=     3674.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60927 E=    -120.546858368257     steps=  107 RMS= 0.47117E-02 Markov E=    -120.728710652241     t=     3674.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60928 E=    -120.774439060058     steps=   75 RMS= 0.74471E-02 Markov E=    -120.728710652241     t=     3674.7
guidesymopt> initial guidesym value for identity orientation=    -19.35650079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49725670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37148048     iterations=    16 aa      2.39514        0.881626        0.752658    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49725670     iterations=    10 aa     -2.26074        -1.96399        -1.40487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79896323     iterations=     6 aa    -0.353109E-01    -1.60458        -2.18106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26986273     iterations=    16 aa      1.47463        -2.20242         1.23844    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49725670     iterations=    13 aa      1.92232        -1.17418        0.121938    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57532967     iterations=    10 aa    -0.549096         2.14807       -0.653105    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58143403     iterations=    15 aa    -0.862402       -0.532265       -0.666079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57532967     iterations=     8 aa     0.596451       -0.808265       -0.337874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74434456     iterations=     9 aa      1.77134        0.560678       -0.471764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26986273     iterations=    17 aa     0.962545        -2.34228         1.09938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57532967     iterations=    13 aa    -0.411088         2.19745       -0.724185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26986273     iterations=    19 aa     0.973990        0.104583        -1.36010    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91815278     iterations=    13 aa     0.314427       -0.212631         1.58089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86394939     iterations=    14 aa     0.679477E-01   -0.211244       -0.513351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70640560     iterations=     9 aa      1.15495       -0.942134        -1.91243    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57532967     iterations=     8 aa    -0.732278         2.06948       -0.553552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78791229     iterations=    17 aa     -1.91655        0.868085         1.63595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70640560     iterations=     5 aa     -1.29887         2.10070        -1.72806    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58143403     iterations=    16 aa    -0.798403       -0.608256       -0.486938    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78791229     iterations=    19 aa    -0.904318E-01    -1.38995       -0.272781E-01
guidesymopt> BEST orientation guidesym value     -20.58143403     for aa    -0.8624019452       -0.5322652594       -0.6660785088     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7744391     RMS=    0.7447131417E-02
guidesymcheck> mean and sd:         0.4394324102        0.3491557191 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8213850626        1.8213850626       -3.4208868019
guidesymcheck> mean and sd:         0.4214318837        0.3129113009 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60929 E=    -119.939189759881     steps=   82 RMS= 0.76852E-02 Markov E=    -120.774439060058     t=     3674.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60930 E=    -119.220027941655     steps=  143 RMS= 0.74727E-02 Markov E=    -120.774439060058     t=     3674.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60931 E=    -120.787340498412     steps=   89 RMS= 0.74981E-02 Markov E=    -120.774439060058     t=     3674.9
guidesymopt> initial guidesym value for identity orientation=    -19.40456217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40596268    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89754978     iterations=    25 aa    -0.381390       -0.245882        -2.36308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82428811     iterations=    13 aa     0.745941        -2.04682         1.74523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23934379     iterations=     9 aa     0.181818E-01    0.965209         1.30455    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42571297     iterations=    10 aa     -2.08118        0.713861        0.479079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84195007     iterations=    13 aa     -1.25511         2.59788       -0.124454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02910892     iterations=    33 aa    -0.846801         2.17573        -1.77706    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42571297     iterations=    15 aa      1.10062        0.143911         1.60125    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54420948     iterations=    34 aa      1.77169         1.24932       -0.354156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84195007     iterations=    19 aa     -2.20468        -2.20171        0.419863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23934379     iterations=    17 aa     0.957705        0.134083        -1.31839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23934379     iterations=     9 aa     -1.66724        -1.51417       -0.120353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40596268     iterations=    11 aa    -0.471953        0.731746       -0.698813    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54420948     iterations=    10 aa    -0.556692       -0.825257        0.105517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74353427     iterations=    12 aa      1.72282        0.145968       -0.222049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70765068     iterations=     8 aa      1.09375        -1.25936        0.968122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86177926     iterations=    13 aa      1.80752        -1.34871         2.78190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82428811     iterations=     8 aa     -1.75312       -0.373010       -0.602500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23934379     iterations=    15 aa     0.753905E-01    0.949808         1.19346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23934379     iterations=    15 aa      1.02088       -0.879089        -2.81690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07344863     iterations=    10 aa     0.150052         1.52809        -1.73398    
guidesymopt> BEST orientation guidesym value     -20.54420948     for aa      1.771691805         1.249322002       -0.3541555170     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7873405     RMS=    0.7498137219E-02
guidesymcheck> mean and sd:         0.4484698462        0.3458442474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5373326620        1.5373326620       -3.5696795353
guidesymcheck> mean and sd:         0.4634460913        0.3631249866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7447426586        2.6924294119       -3.4467699033
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60932 E=    -120.516675206481     steps=   69 RMS= 0.79563E-02 Markov E=    -120.787340498412     t=     3675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60933 E=    -120.774452024106     steps=   93 RMS= 0.57745E-02 Markov E=    -120.787340498412     t=     3675.1
guidesymopt> initial guidesym value for identity orientation=    -19.41972865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29450925    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16670104     iterations=    12 aa      1.07982       -0.533677        -2.41019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79409987     iterations=    14 aa     0.888058E-01     2.78940         1.66041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11294742     iterations=     8 aa     0.466638        -1.41298         2.39742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87423467     iterations=     6 aa     0.207259        -1.63113        0.765998E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22867456     iterations=    29 aa     -1.30558         1.66076       -0.208213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73824504     iterations=    11 aa      2.17052       -0.648033         1.64376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11975340     iterations=    15 aa     0.763567        0.991776        -2.64968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71178156     iterations=    10 aa     0.257117         2.44323         1.98722    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.29450925     iterations=     9 aa      2.02489        0.907595       -0.562631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11975340     iterations=    11 aa     0.343493         1.02204        -2.07078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65304244     iterations=    10 aa     -1.28806        -2.56665       -0.128287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11393947     iterations=    11 aa     0.373994E-01   -0.907674        0.845537    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22867456     iterations=    15 aa      1.15812        0.644241         2.19811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65304244     iterations=    10 aa      2.45073        -1.71553        0.378512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22867456     iterations=    16 aa     0.537752       -0.902757       -0.549832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16670104     iterations=    18 aa     -1.68857        -1.47806       -0.155787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67990698     iterations=     8 aa      1.91171        -2.20187       -0.125623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83729370     iterations=     9 aa      1.83037        -1.47365         1.90970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17541113     iterations=    11 aa      2.16664         1.36239         1.06829    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.29450925     iterations=    12 aa      2.05081        0.861773       -0.588426    
guidesymopt> BEST orientation guidesym value     -20.29450925     for aa      2.024887910        0.9075948987       -0.5626312675     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7744520     RMS=    0.5774476818E-02
guidesymcheck> mean and sd:         0.4911589396        0.3134595694 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4746655354        0.2823682874 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60934 E=    -118.979774054336     steps=   80 RMS= 0.58244E-02 Markov E=    -120.774452024106     t=     3675.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60935 E=    -120.945736519873     steps=   72 RMS= 0.62994E-02 Markov E=    -120.774452024106     t=     3675.2
guidesymopt> initial guidesym value for identity orientation=    -19.17943228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27888570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79223820     iterations=     9 aa     0.578771        -1.56421        0.219910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08958150     iterations=    12 aa    -0.947596E-01    -1.09009         1.01810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08958150     iterations=    14 aa      1.66834         1.30047       -0.310716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81739591     iterations=    14 aa     -1.44702         1.40206        0.381156    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08958150     iterations=    19 aa      2.35633       -0.494666        -1.24794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02093658     iterations=    13 aa      1.90556         1.99608        -1.15495    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.27888570     iterations=    10 aa    -0.902988       -0.333278         1.64984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20059960     iterations=    29 aa     0.976797       -0.261231        0.899676    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.27888570     iterations=    11 aa    -0.749476        0.397079        0.821437E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20059960     iterations=    18 aa     -2.32966       -0.314320        0.963738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02093658     iterations=    10 aa     0.890336       -0.122047         1.53850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18672201     iterations=    13 aa     -2.27130         1.54158        -1.33320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86261409     iterations=    12 aa     0.168319       -0.244950        0.805461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18672201     iterations=     6 aa     -1.56787        -1.59220       -0.858560E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20059960     iterations=    13 aa     -1.07988         1.90373       -0.345765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86261409     iterations=     7 aa    -0.329538E-01   -0.291937       -0.613303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20059960     iterations=    12 aa     -1.46322       -0.918562        -3.15529    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08970868     iterations=    10 aa      2.20630        0.496498       -0.749945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18672201     iterations=    17 aa     -2.43686        0.775104        -1.15430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08958150     iterations=    16 aa     -1.23802        0.199544        -1.92890    
guidesymopt> BEST orientation guidesym value     -20.27888570     for aa    -0.8441522876        0.1759807586        0.6108087043     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9457365     RMS=    0.6299407952E-02
guidesymcheck> mean and sd:         0.4904514216        0.3534643173 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4801777246        0.3374080157 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60936 E=    -120.211604933985     steps=   85 RMS= 0.74251E-02 Markov E=    -120.945736519873     t=     3675.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60937 E=    -120.955364673275     steps=  100 RMS= 0.73247E-02 Markov E=    -120.945736519873     t=     3675.3
guidesymopt> initial guidesym value for identity orientation=    -19.33204585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18312143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61345060     iterations=    16 aa     -1.61748         3.08591        0.294916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61345060     iterations=     8 aa      2.74946       -0.434829        0.261405    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82553872     iterations=     8 aa      1.39637       -0.119922       -0.460748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69280942     iterations=    14 aa    -0.412197         1.26792        -1.97612    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79691912     iterations=     9 aa      2.64013         1.49243       -0.400499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71156993     iterations=     8 aa     -1.45504       -0.203918E-01   -0.199144    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75201093     iterations=     5 aa     -1.75759        0.710928         1.63576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07422973     iterations=    13 aa      1.24974         1.71008        0.443744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14963800     iterations=    14 aa     0.890018         2.00175        0.322138    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.40971409     iterations=    13 aa    -0.762206        0.371226        0.165699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69280942     iterations=     8 aa      1.27738         1.98758         1.30139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18312143     iterations=    23 aa     -1.22115        -1.85244        0.180648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10853553     iterations=     9 aa     -1.98025         1.27178        0.331144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76116572     iterations=     8 aa     0.411886         1.48518       -0.759992    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07422973     iterations=    11 aa     0.632349        -1.33552         2.51619    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.40971409     iterations=     8 aa    -0.607756E-02     1.00473        -1.90378    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46594344     iterations=     6 aa      1.36922        0.644994        -2.38471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04209185     iterations=    16 aa      1.34996       -0.388134         3.01154    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.40971409     iterations=    11 aa      1.34855         2.57824         1.30885    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.40971409     iterations=    12 aa     0.701613         1.10526        -2.90429    
guidesymopt> BEST orientation guidesym value     -20.40971409     for aa    -0.7622058603        0.3712260813        0.1656993363     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9553647     RMS=    0.7324720388E-02
guidesymcheck> mean and sd:         0.4804742689        0.3988371788 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4578009428        0.3699266975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60938 E=    -119.316371158227     steps=  153 RMS= 0.62919E-02 Markov E=    -120.955364673275     t=     3675.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60939 E=    -119.534585514161     steps=  166 RMS= 0.66923E-02 Markov E=    -120.955364673275     t=     3675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60940 E=    -120.730228493727     steps=   72 RMS= 0.74117E-02 Markov E=    -120.955364673275     t=     3675.6
guidesymopt> initial guidesym value for identity orientation=    -19.61355432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43665402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96488895     iterations=    11 aa    -0.453794         2.78864       -0.331979E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43665402     iterations=    19 aa      1.64158        -2.06171         1.37868    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43665402     iterations=    10 aa     -1.76078        -1.27792       -0.256478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35658580     iterations=    15 aa     -1.04946         1.84181       -0.533135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69058396     iterations=     8 aa     0.349894        -1.09369        0.190836    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43665402     iterations=    16 aa     -1.73560        -1.30896       -0.235535    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76400420     iterations=    10 aa     -1.76707       -0.578951       -0.968632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76636839     iterations=    10 aa      1.59333        0.310715         1.87282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20446041     iterations=     8 aa    -0.122815         1.43019        -1.34528    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43665402     iterations=    13 aa      2.60841        -1.42228         1.54133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82187402     iterations=    19 aa    -0.249365        -2.49122        -1.60388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03542600     iterations=     7 aa      1.19405       -0.241215        0.297666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21560173     iterations=    12 aa     -1.08914        0.417471        -1.71292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86849147     iterations=    10 aa      1.65682         1.95626        0.311104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20446041     iterations=     9 aa     -1.41060       -0.810899         1.98905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85596203     iterations=     8 aa     0.265820       -0.155412        0.162212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20446041     iterations=     9 aa    -0.339748         1.34411        -1.07847    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.43665402     iterations=     6 aa      1.31461        -2.18155         1.28991    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35658580     iterations=    15 aa      1.14399        0.585424         1.92587    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71988276     iterations=    22 aa     0.794762        -2.23852       -0.675328    
guidesymopt> BEST orientation guidesym value     -20.71988276     for aa     0.7947621394        -2.238519881       -0.6753280065     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7302285     RMS=    0.7411689052E-02
guidesymcheck> mean and sd:         0.4350077672        0.3529450573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4948537520        1.4948537520       -3.3899434988
guidesymcheck> mean and sd:         0.4567106160        0.3894156339 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8650662836        3.0496593908       -3.5221258151
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60941 E=    -120.884716996263     steps=   63 RMS= 0.66646E-02 Markov E=    -120.730228493727     t=     3675.6
guidesymopt> initial guidesym value for identity orientation=    -19.49713004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14619951    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34109501     iterations=    11 aa      2.06124         1.70811         1.16172    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65250111     iterations=    15 aa     0.209499        -2.59687         1.41013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60730710     iterations=    11 aa    -0.140883E-01    -2.57230        -1.56105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80942495     iterations=     8 aa      1.00571         2.44070        0.522978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59302758     iterations=     8 aa    -0.425419E-01    0.134784         2.05351    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34109501     iterations=    10 aa      2.07663       -0.988780        0.165010    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.34109501     iterations=     9 aa    -0.215556        0.897669        -1.36693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01155893     iterations=    19 aa    -0.542781       -0.677508       -0.457773    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34109501     iterations=    13 aa     0.173006         1.03184        -2.10144    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20314677     iterations=    11 aa    -0.927521E-02     2.28611        -1.12552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70663071     iterations=    16 aa     0.225839       -0.867157        -2.96490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.54264656     iterations=    14 aa      1.12154        0.837143        -1.66257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74344178     iterations=    10 aa    -0.174557       -0.273980        -1.95065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77939075     iterations=     7 aa     0.174903         2.17010         2.27339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23325466     iterations=    14 aa    -0.729148       -0.747711        0.411645    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20314677     iterations=     7 aa    -0.513914         2.12761       -0.876303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18028451     iterations=     8 aa     -2.07145         1.79741         1.46442    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.34109501     iterations=    13 aa      1.38494        -1.85840       -0.334816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74006733     iterations=     9 aa     -1.28337        -2.32546       -0.132168E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14619951     iterations=     8 aa     0.810416        0.524842       -0.381801    
guidesymopt> BEST orientation guidesym value     -20.34109501     for aa      2.061238422         1.708105689         1.161721870     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8847170     RMS=    0.6664602794E-02
guidesymcheck> mean and sd:         0.4970077246        0.4357452607 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.8127187859        1.8127187859       -2.7937011910
      39        1.8547360110        1.8547360110       -3.3409955145
guidesymcheck> suggest replacing atom       39 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60942 E=     -120.6143537138 steps=   69 RMS= 0.66807E-02                               t=     3675.7
guidesymcheck> suggest replacing atom        5 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60943 E=     -120.1410966834 steps=   73 RMS= 0.64175E-02                               t=     3675.8
guidesymcheck> mean and sd:         0.4865548116        0.4006116973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7763438470        2.6908849200       -3.4360302200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60944 E=    -119.942607854974     steps=   71 RMS= 0.72953E-02 Markov E=    -120.884716996263     t=     3675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60945 E=    -120.885312824487     steps=   62 RMS= 0.57032E-02 Markov E=    -120.884716996263     t=     3675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60946 E=    -119.700442375552     steps=   80 RMS= 0.75159E-02 Markov E=    -120.885312824487     t=     3675.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60947 E=    -119.376391535561     steps=   94 RMS= 0.76096E-02 Markov E=    -120.885312824487     t=     3675.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60948 E=    -118.898501725351     steps=   82 RMS= 0.76175E-02 Markov E=    -120.885312824487     t=     3676.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60949 E=    -119.229381137233     steps=  186 RMS= 0.69388E-02 Markov E=    -120.885312824487     t=     3676.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60950 E=    -120.217743797586     steps=  104 RMS= 0.70174E-02 Markov E=    -120.885312824487     t=     3676.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60951 E=    -119.187843789416     steps=   83 RMS= 0.53355E-02 Markov E=    -120.885312824487     t=     3676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60952 E=    -120.884196787588     steps=   54 RMS= 0.77940E-02 Markov E=    -120.885312824487     t=     3676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60953 E=    -120.884591570897     steps=   68 RMS= 0.61747E-02 Markov E=    -120.884196787588     t=     3676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60954 E=    -120.175268579065     steps=   76 RMS= 0.77887E-02 Markov E=    -120.884591570897     t=     3676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60955 E=    -119.007806217977     steps=   78 RMS= 0.74473E-02 Markov E=    -120.884591570897     t=     3676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60956 E=    -120.238088100917     steps=   62 RMS= 0.76353E-02 Markov E=    -120.884591570897     t=     3676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60957 E=    -119.397378609655     steps=   68 RMS= 0.77658E-02 Markov E=    -120.884591570897     t=     3676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60958 E=    -119.561426791443     steps=   78 RMS= 0.73304E-02 Markov E=    -120.884591570897     t=     3676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60959 E=    -121.031218671701     steps=  118 RMS= 0.79677E-02 Markov E=    -120.884591570897     t=     3676.5
guidesymopt> initial guidesym value for identity orientation=    -19.32498640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39399982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05385305     iterations=    18 aa      1.08507        0.571935         2.09393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70868706     iterations=     8 aa     -2.57848        -1.05649       -0.363772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65907615     iterations=    10 aa     0.592021E-01    0.315350        -2.59915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02206825     iterations=    14 aa     0.115843        -1.04050         1.50360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89189397     iterations=     6 aa      1.08965        -1.14557         2.38338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.49968013     iterations=     9 aa      1.68566        0.291055        -2.57291    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.41834230     iterations=    12 aa     0.958000         1.06961        -3.06375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76745292     iterations=     9 aa     0.630644       -0.210722        -1.16501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71108281     iterations=     8 aa     -1.16072       -0.308006         2.66042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39399982     iterations=    19 aa     -1.28522        0.948019         3.05034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04931751     iterations=    14 aa    -0.142388       -0.936877        -1.59335    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41834230     iterations=    12 aa    -0.930926       -0.496106         2.00986    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02206825     iterations=    12 aa     -1.12124        0.368765        -2.14680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39399982     iterations=    13 aa     0.563380E-01     1.04049         1.37831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64132082     iterations=    12 aa      1.43524       -0.192979       -0.499502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39399982     iterations=    12 aa      1.05528       -0.414306E-01    -1.47476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16043777     iterations=    14 aa    -0.995358        0.978997        -2.37687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63746450     iterations=     8 aa     0.588553        0.843008         2.26318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04931751     iterations=     9 aa     0.996675        0.725060         2.74395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70397837     iterations=     8 aa    -0.783302        -1.36779       -0.902448    
guidesymopt> BEST orientation guidesym value     -20.41834230     for aa     0.9580000636         1.069609816        -3.063753381     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0312187     RMS=    0.7967658224E-02
guidesymcheck> mean and sd:         0.4944612554        0.4724053962 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        2.0827668513        2.0827668513       -3.3619255517
      63        2.3217875480        2.3217875480       -3.4543712999
guidesymcheck> suggest replacing atom       63 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60960 E=     -120.0182808478 steps=   57 RMS= 0.72784E-02                               t=     3676.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60961 E=     -119.5781321597 steps=   74 RMS= 0.69452E-02                               t=     3676.6
guidesymcheck> mean and sd:         0.4531953194        0.3666763202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8116389030        3.1980729391       -3.4867575080
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60962 E=    -119.980022198850     steps=   85 RMS= 0.54636E-02 Markov E=    -121.031218671701     t=     3676.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60963 E=    -120.360701943278     steps=   86 RMS= 0.72662E-02 Markov E=    -121.031218671701     t=     3676.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60964 E=    -119.490813190683     steps=   87 RMS= 0.70792E-02 Markov E=    -121.031218671701     t=     3676.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60965 E=    -121.010848607402     steps=  105 RMS= 0.56733E-02 Markov E=    -121.031218671701     t=     3676.8
guidesymopt> initial guidesym value for identity orientation=    -19.32333225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38259814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64918090     iterations=    12 aa     -2.66694        -1.87130       -0.312496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66944291     iterations=    23 aa     -1.66509       -0.831972       -0.801336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63482716     iterations=     9 aa      3.08519        0.618402       -0.438392    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38259814     iterations=    12 aa     -1.12522        -1.90128        0.303314    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45300894     iterations=    16 aa      2.30357       -0.203488        0.517425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65419804     iterations=     8 aa      1.36781       -0.639266       -0.993582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24317657     iterations=     6 aa     0.257116        -1.26701         2.12716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07055792     iterations=    12 aa     0.245811E-01     2.41475       -0.691810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04797452     iterations=    10 aa     0.438685       -0.913932       -0.841436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38259814     iterations=     8 aa      1.09016       -0.417920        -2.05809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64918090     iterations=    14 aa      2.39027        -1.67011       -0.853420E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66944291     iterations=    14 aa     0.318695         1.33543        0.517746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61209795     iterations=     7 aa     0.232683       -0.933193        -2.01370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24317657     iterations=    11 aa    -0.602374       -0.863173        0.698436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95499288     iterations=    11 aa      1.82003         1.74570         1.68973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52363765     iterations=     8 aa     0.167578        -3.02882        0.129023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38259814     iterations=    14 aa    -0.807595         1.07471         2.59871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38259814     iterations=    11 aa     0.925152        0.316007       -0.805089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55534496     iterations=    11 aa     -1.46318        -1.73597        0.963888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75325589     iterations=    11 aa      1.12229         1.32549        -1.11858    
guidesymopt> BEST orientation guidesym value     -20.45300894     for aa      2.303569174       -0.2034883967        0.5174252389     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0108486     RMS=    0.5673275645E-02
guidesymcheck> mean and sd:         0.4594789079        0.3794632781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7136356037        1.7136356037       -3.5278335681
guidesymcheck> mean and sd:         0.4804326330        0.4440272389 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.9319115951        2.8550060994       -3.3476942345
      63        2.2598161684        3.0932417242       -3.4262042495
guidesymcheck> suggest replacing atom       63 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60966 E=     -120.3891750143 steps=   84 RMS= 0.73332E-02                               t=     3676.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60967 E=     -120.0828778369 steps=   80 RMS= 0.70487E-02                               t=     3677.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60968 E=    -120.794977000312     steps=   99 RMS= 0.48052E-02 Markov E=    -121.010848607402     t=     3677.0
guidesymopt> initial guidesym value for identity orientation=    -19.49805225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12152308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35532419     iterations=     7 aa      1.09454        0.192268         1.49892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35532419     iterations=    19 aa      1.09333        0.178778         1.47788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26209491     iterations=    10 aa    -0.821901       -0.455096       -0.475728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84793437     iterations=    10 aa     0.484556        -1.43876        -1.28063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12152308     iterations=     6 aa      1.70146         2.22754         1.38251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84550944     iterations=    10 aa      1.50805       -0.962477        -1.34642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35532419     iterations=     7 aa     -2.21003        0.186093        0.649822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57060124     iterations=    12 aa    -0.593170        -2.15947        0.495249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92247222     iterations=    12 aa    -0.817695        -1.44786         1.52231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92247222     iterations=    22 aa     -1.18660         1.09453        -1.35069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21884650     iterations=    10 aa     -2.25913        0.337641        -2.34813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57060124     iterations=     8 aa     -2.11515         1.82562        -1.43188    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35532419     iterations=    18 aa     -2.18606        0.292182        0.595940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57060124     iterations=     9 aa    -0.187876         1.05837         1.62984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84793437     iterations=    16 aa     -1.32015         1.17477       -0.380365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92001396     iterations=    11 aa     0.136009       -0.463565        -1.16335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05843036     iterations=     9 aa      1.68731         1.08999       -0.673741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57060124     iterations=    12 aa     -2.39847        0.282388        -1.02352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57060124     iterations=     7 aa      1.38567        -2.18184         1.26900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35532419     iterations=    14 aa      1.06776        0.559934E-02     1.19674    
guidesymopt> BEST orientation guidesym value     -21.12152308     for aa      1.701457765         2.227539456         1.382513628     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7949770     RMS=    0.4805208779E-02
guidesymcheck> mean and sd:         0.4103982340        0.3937379676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5981559924        1.5981559924       -3.3321996230
guidesymcheck> mean and sd:         0.4054818839        0.3989037803 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6110339838        2.9747691793       -3.8544774230
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60969 E=    -120.736471676362     steps=   58 RMS= 0.54779E-02 Markov E=    -120.794977000312     t=     3677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60970 E=    -119.370592635409     steps=   62 RMS= 0.71502E-02 Markov E=    -120.794977000312     t=     3677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60971 E=    -120.795559791429     steps=   65 RMS= 0.33661E-02 Markov E=    -120.794977000312     t=     3677.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60972 E=    -120.794889503847     steps=   58 RMS= 0.62328E-02 Markov E=    -120.795559791429     t=     3677.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60973 E=    -120.477212000605     steps=   67 RMS= 0.55107E-02 Markov E=    -120.794889503847     t=     3677.2
guidesymopt> initial guidesym value for identity orientation=    -19.54298913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90228240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87400095     iterations=     8 aa     -1.81351       -0.634226        0.179314    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90228240     iterations=    16 aa     0.512365        -2.31243       -0.726868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49985267     iterations=    10 aa      1.08050       -0.848115E-01    -1.67219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92243543     iterations=     6 aa    -0.243008E-01     1.70319       -0.308346    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90228240     iterations=    21 aa    -0.291137        -2.48686        -1.02233    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49985267     iterations=    10 aa     -2.39454        0.430334        -1.05953    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90228240     iterations=    13 aa    -0.833199        0.327024        0.510917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34270300     iterations=    14 aa    -0.598303         2.37021         1.00573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90529602     iterations=    24 aa     0.768063        -2.36200         2.13822    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90228240     iterations=    14 aa    -0.373177        0.842293       -0.942909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09223011     iterations=    16 aa     0.145855        0.884864        -2.80288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61343313     iterations=     8 aa     0.797004         1.19912       -0.234494E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90529602     iterations=    30 aa     -1.52649         1.09278        -1.20114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79404257     iterations=    11 aa     0.388105         1.03759         2.76869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44116739     iterations=    11 aa    -0.285082        -1.22104        -2.11308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98626703     iterations=     8 aa     -1.30692        0.435736       -0.211623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49985267     iterations=    14 aa    -0.961763        -1.99153        0.319605    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90228240     iterations=    12 aa    -0.489263        0.757562       -0.652316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34270300     iterations=     9 aa     -1.08497        0.566885        -2.39489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89972824     iterations=    14 aa     0.344213        0.332632E-01     1.68304    
guidesymopt> BEST orientation guidesym value     -20.90228240     for aa    -0.4892634525        0.7575619720       -0.6523157217     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4772120     RMS=    0.5510718658E-02
guidesymcheck> mean and sd:         0.4176647499        0.3891813447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6512332063        1.6512332063       -3.6475888672
guidesymcheck> mean and sd:         0.4055070830        0.3408215516 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60974 E=    -119.193067604598     steps=   97 RMS= 0.59294E-02 Markov E=    -120.477212000605     t=     3677.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60975 E=    -120.476047157814     steps=   69 RMS= 0.70092E-02 Markov E=    -120.477212000605     t=     3677.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60976 E=    -119.295934876425     steps=  143 RMS= 0.75358E-02 Markov E=    -120.476047157814     t=     3677.5
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60977 E=    -119.898474262010     steps=  147 RMS= 0.50421E-02 Markov E=    -120.476047157814     t=     3677.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60978 E=    -119.487160826291     steps=  112 RMS= 0.53071E-02 Markov E=    -120.476047157814     t=     3677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60979 E=    -120.102430201951     steps=   57 RMS= 0.60605E-02 Markov E=    -120.476047157814     t=     3677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60980 E=    -118.820145994785     steps=  111 RMS= 0.55711E-02 Markov E=    -120.476047157814     t=     3677.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60981 E=    -120.475399216722     steps=   42 RMS= 0.75249E-02 Markov E=    -120.476047157814     t=     3677.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60982 E=    -119.486249853439     steps=  142 RMS= 0.72518E-02 Markov E=    -120.475399216722     t=     3677.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60983 E=    -119.889268638004     steps=   78 RMS= 0.67200E-02 Markov E=    -120.475399216722     t=     3677.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60984 E=    -120.416090847088     steps=   65 RMS= 0.77974E-02 Markov E=    -120.475399216722     t=     3677.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60985 E=    -119.865978878944     steps=   85 RMS= 0.60336E-02 Markov E=    -120.475399216722     t=     3678.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60986 E=    -120.822586017791     steps=   91 RMS= 0.55943E-02 Markov E=    -120.475399216722     t=     3678.0
guidesymopt> initial guidesym value for identity orientation=    -19.82292715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01750471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06839422     iterations=     9 aa      1.48331       -0.852121         2.70020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80511003     iterations=     6 aa    -0.989979       -0.538731        -2.20276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09901203     iterations=     7 aa    -0.708054E-01    0.868508         2.68753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29879247     iterations=     7 aa     -1.61559        0.874858         1.74569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76049032     iterations=    12 aa    -0.820663         1.83822        0.399687    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99377976     iterations=    14 aa     0.164462        0.549640         3.20165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58963333     iterations=    11 aa     0.934271        -2.39877         1.20481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52353891     iterations=    18 aa     0.331345        -1.15463         2.07130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29879247     iterations=     8 aa     -1.83425       -0.641064        -1.71039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76049032     iterations=    12 aa    -0.764862       -0.998880        -1.33941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04384951     iterations=     5 aa      1.12795        -1.31057        -1.64918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80511003     iterations=    10 aa     0.410267       -0.808350        0.638580    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01750471     iterations=    22 aa    -0.961652       -0.759032         2.38686    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01750471     iterations=     8 aa    -0.184938        -2.44420        -1.02422    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01750471     iterations=    11 aa     0.901621        -2.09465       -0.560913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58963333     iterations=    19 aa     -2.01056       -0.975645       -0.286875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52074315     iterations=    28 aa    -0.643692        -1.19715        -2.48300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06723354     iterations=     7 aa      1.13435       -0.910448        0.368236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31310273     iterations=    11 aa    -0.169787        -2.08214         1.18025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60409053     iterations=    18 aa    -0.617592         1.27429         2.19543    
guidesymopt> BEST orientation guidesym value     -21.01750471     for aa    -0.9616515938       -0.7590321163         2.386860591     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8225860     RMS=    0.5594274103E-02
guidesymcheck> mean and sd:         0.4391013140        0.3881781232 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.8104817604        1.8104817604       -3.5661584608
      38        1.8887920799        1.8887920799       -3.6072282982
guidesymcheck> suggest replacing atom       38 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60987 E=     -120.0210866875 steps=   59 RMS= 0.72509E-02                               t=     3678.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60988 E=     -119.2898791827 steps=   69 RMS= 0.68012E-02                               t=     3678.1
guidesymcheck> mean and sd:         0.3964633770        0.3069782131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5787706388        2.6921508027       -3.1541856675
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60989 E=    -119.216345879972     steps=  103 RMS= 0.77485E-02 Markov E=    -120.822586017791     t=     3678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60990 E=    -120.454906752758     steps=   88 RMS= 0.62477E-02 Markov E=    -120.822586017791     t=     3678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60991 E=    -120.018447628203     steps=   79 RMS= 0.61560E-02 Markov E=    -120.822586017791     t=     3678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60992 E=    -119.864653465128     steps=   53 RMS= 0.66713E-02 Markov E=    -120.822586017791     t=     3678.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60993 E=    -119.002660346604     steps=   89 RMS= 0.76191E-02 Markov E=    -120.822586017791     t=     3678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60994 E=    -120.505960221990     steps=   92 RMS= 0.75519E-02 Markov E=    -120.822586017791     t=     3678.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60995 E=    -120.435269544377     steps=  116 RMS= 0.63841E-02 Markov E=    -120.822586017791     t=     3678.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60996 E=    -120.822587616953     steps=   81 RMS= 0.50274E-02 Markov E=    -120.822586017791     t=     3678.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60997 E=    -119.947216313553     steps=  116 RMS= 0.73345E-02 Markov E=    -120.822587616953     t=     3678.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      60998 E=    -120.792018070205     steps=   71 RMS= 0.77357E-02 Markov E=    -120.822587616953     t=     3678.6
guidesymopt> initial guidesym value for identity orientation=    -19.94232871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97424682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91915241     iterations=     7 aa      1.43434        0.693457       -0.117548E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26345521     iterations=     9 aa     0.787134         1.35325       -0.699472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07165474     iterations=    10 aa     -1.84597        -2.37848        0.878031E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07165474     iterations=     9 aa     0.150656       -0.507561E-01    -1.62373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26345521     iterations=    12 aa      2.17874       -0.343469         2.09940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42979034     iterations=     8 aa      2.43480         1.79859         1.09183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15776169     iterations=     8 aa      1.96161        0.213542E-01     1.09626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65917642     iterations=    14 aa    -0.546943         1.28657         2.10036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42979034     iterations=    12 aa      1.54753        -1.89985        0.141207    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99383861     iterations=    12 aa      1.06579        -2.11194        0.735638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53019059     iterations=    15 aa     0.209284         2.35706        -1.06914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65917642     iterations=     9 aa     -1.93045       -0.739198       -0.503476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58501583     iterations=     9 aa    -0.849681         2.37028         1.23181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86694090     iterations=     8 aa     0.643177       -0.599678         1.34193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53019059     iterations=    13 aa    -0.970570        -2.95161         1.58352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40730664     iterations=     6 aa      1.17445        0.944745        -2.60013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06402841     iterations=    10 aa     0.378121         2.60178        0.174067    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97424682     iterations=    23 aa    -0.581721        0.722222       -0.440206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57476811     iterations=     9 aa     0.728460       -0.949656         2.59096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93304302     iterations=     9 aa     -1.50923        0.695137       -0.577159    
guidesymopt> BEST orientation guidesym value     -20.97424682     for aa    -0.7600517517        -1.296097291         3.011925719     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7920181     RMS=    0.7735689585E-02
guidesymcheck> mean and sd:         0.4448902127        0.3851385847 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.6876004724        1.6876004724       -3.7441594809
      63        1.7900143898        1.7900143898       -3.5074832573
guidesymcheck> suggest replacing atom       63 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      60999 E=     -119.3887472019 steps=   67 RMS= 0.60331E-02                               t=     3678.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61000 E=     -119.8491155094 steps=   61 RMS= 0.75831E-02                               t=     3678.7
guidesymcheck> mean and sd:         0.4115738435        0.3044127367 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4765936836        2.3861639017       -3.5373235424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61001 E=    -120.527550329169     steps=  130 RMS= 0.63171E-02 Markov E=    -120.792018070205     t=     3678.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61002 E=    -120.075299113494     steps=  122 RMS= 0.74245E-02 Markov E=    -120.792018070205     t=     3678.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61003 E=    -120.791485168316     steps=   74 RMS= 0.74087E-02 Markov E=    -120.792018070205     t=     3678.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61004 E=    -120.250687835152     steps=   65 RMS= 0.69887E-02 Markov E=    -120.791485168316     t=     3679.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61005 E=    -119.876370334186     steps=   82 RMS= 0.61773E-02 Markov E=    -120.791485168316     t=     3679.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61006 E=    -120.590354042128     steps=  116 RMS= 0.75631E-02 Markov E=    -120.791485168316     t=     3679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61007 E=    -120.240136904536     steps=   64 RMS= 0.79858E-02 Markov E=    -120.791485168316     t=     3679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61008 E=    -120.309796167195     steps=  110 RMS= 0.79636E-02 Markov E=    -120.791485168316     t=     3679.2
guidesymopt> initial guidesym value for identity orientation=    -19.87189288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94032011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13478329     iterations=     7 aa    -0.799426         1.40170         1.01245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04934252     iterations=     6 aa      2.01145        0.424229         1.49849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46524724     iterations=    12 aa    -0.967470        -1.22410        -2.77201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36544328     iterations=    16 aa     0.842506        0.481750         1.47641    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68022237     iterations=    12 aa      2.15285       -0.658731        0.407047    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88494111     iterations=     8 aa      2.74316        0.618122       -0.538303E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68022237     iterations=     6 aa     0.830723         1.10015        -2.77694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85374124     iterations=     7 aa    -0.878052         1.56806        0.573439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36544328     iterations=     8 aa     0.654871       -0.634338       -0.923000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99828950     iterations=    11 aa    -0.813282        -1.78816         1.77657    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68022237     iterations=    22 aa      2.34627        0.307702        0.842654    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85081620     iterations=    13 aa     0.865997        -1.17237         1.88460    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68022237     iterations=    13 aa      1.83209        -1.25599        0.758367E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46524724     iterations=     9 aa      1.11095        0.599436         2.03932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65499571     iterations=    16 aa     -1.01680        -1.76454        0.368596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94032011     iterations=    13 aa      2.12727         2.35825        0.166982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65499571     iterations=    15 aa      1.03732        -1.50599        -2.86768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87293232     iterations=     7 aa     0.605830         1.23878         1.51691    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92623925     iterations=    15 aa    -0.340850        -3.00829        0.594718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65499571     iterations=    10 aa     0.936245        0.631318       -0.291574    
guidesymopt> BEST orientation guidesym value     -20.68022237     for aa      1.832092731        -1.255994936        0.7583671973E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3097962     RMS=    0.7963554189E-02
guidesymcheck> mean and sd:         0.4674924273        0.3575717361 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.5539130124        1.5539130124       -3.5135873540
      59        1.5912715752        1.5912715752       -2.6690790578
guidesymcheck> suggest replacing atom       59 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61009 E=     -119.9082346430 steps=   45 RMS= 0.63694E-02                               t=     3679.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61010 E=     -120.3137110048 steps=   68 RMS= 0.75459E-02                               t=     3679.3
guidesymcheck> mean and sd:         0.4920710323        0.4436309615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.8199779617        4.1463572212       -3.5810898888
guidesymcheck> new minimum improves the energy from     -120.3097962     to     -120.3137110    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61011 E=    -119.800358582174     steps=   87 RMS= 0.55819E-02 Markov E=    -120.313711004769     t=     3679.3
guidesymopt> initial guidesym value for identity orientation=    -19.86305640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68389891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86665747     iterations=     5 aa      1.63025         2.35324        0.277149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78414795     iterations=    23 aa     -3.09340       -0.985114         1.12591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12826908     iterations=     8 aa     -1.34220         1.11968         1.53110    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83924060     iterations=    13 aa     -1.75874         1.59151         1.57908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59248889     iterations=    11 aa    -0.973890       -0.640746E-01    -1.48947    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68389891     iterations=    12 aa     -1.07822        -2.40054        -1.25191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59248889     iterations=    14 aa     0.345797         2.30395        0.577425    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68389891     iterations=    10 aa    -0.994457       -0.458958E-01     1.34580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12826908     iterations=    16 aa    -0.395940         1.50160        0.590699    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01993154     iterations=    15 aa     0.244298         2.12225         2.21331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64686382     iterations=    13 aa      1.73069        -1.97663         1.64990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78025324     iterations=    12 aa      1.78243       -0.452517E-01   -0.746449    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89336308     iterations=     8 aa     -1.25830         1.06887        0.969910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59248889     iterations=    16 aa    -0.624411E-01     2.37986        0.747171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01761209     iterations=    17 aa      2.31443        -2.10174        0.483590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01993154     iterations=    21 aa     0.451950         2.34771        -2.28833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92119090     iterations=    12 aa     0.518126E-01    0.102181        -1.82871    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68389891     iterations=    12 aa    -0.175460E-01     1.03334        -1.60722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59248889     iterations=    15 aa    -0.123833       -0.918494         1.06082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12826908     iterations=     8 aa     0.376786        -1.60047        0.529878    
guidesymopt> BEST orientation guidesym value     -20.68389891     for aa     -1.078219679        -2.400538636        -1.251907150     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3137110     RMS=    0.5581898679E-02
guidesymcheck> mean and sd:         0.4642508556        0.3630907145 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.5766067043        1.5766067043       -2.6321377966
       5        1.6023920974        1.6023920974       -3.5023705537
guidesymcheck> suggest replacing atom        5 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61012 E=     -120.3139439107 steps=   65 RMS= 0.72268E-02                               t=     3679.4
guidesymcheck> suggest replacing atom       59 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61013 E=     -119.9089918155 steps=   42 RMS= 0.79951E-02                               t=     3679.4
guidesymcheck> mean and sd:         0.4865179540        0.4255153201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.5794057918        3.9468689376       -3.5112839069
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61014 E=    -118.905722963500     steps=  160 RMS= 0.66138E-02 Markov E=    -120.313711004769     t=     3679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61015 E=    -119.661812528604     steps=  126 RMS= 0.74036E-02 Markov E=    -120.313711004769     t=     3679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61016 E=    -118.270287157963     steps=  113 RMS= 0.76563E-02 Markov E=    -120.313711004769     t=     3679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61017 E=    -119.747100154112     steps=   91 RMS= 0.73462E-02 Markov E=    -120.313711004769     t=     3679.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61018 E=    -119.259357854083     steps=   86 RMS= 0.56061E-02 Markov E=    -120.313711004769     t=     3679.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61019 E=    -120.732260999262     steps=  105 RMS= 0.77564E-02 Markov E=    -120.313711004769     t=     3679.8
guidesymopt> initial guidesym value for identity orientation=    -19.97665488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79952645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57398216     iterations=     9 aa    -0.178782        -1.02642         1.27421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43714567     iterations=    12 aa      1.06156        0.957843E-01     1.38887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14519438     iterations=    11 aa    -0.504293         3.24926        0.211903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57398216     iterations=    20 aa     -1.12731         2.33613         1.31569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02235465     iterations=    15 aa      1.06019        -1.07225         2.31730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19805198     iterations=    12 aa      1.98357        -1.43144        0.457933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95556668     iterations=    12 aa      1.79209         2.11414        0.738458    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02235465     iterations=    12 aa      2.15860        0.331385        -1.04206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02472379     iterations=    10 aa     0.854144        -1.56948        -1.57009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02158524     iterations=    11 aa     0.240674E-01    0.968886E-01     1.66418    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88536845     iterations=     9 aa      1.83206        -1.02822         1.09755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95290858     iterations=    16 aa    -0.233785       -0.320244       -0.988200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01109441     iterations=     7 aa     -1.08901        -1.43310        -1.40959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02158524     iterations=    12 aa     0.934392E-01   -0.421105E-01    -1.83473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19431825     iterations=    11 aa     -1.22921         1.52506         2.69110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53691273     iterations=    10 aa     0.490567E-01     1.11489         1.15578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95290858     iterations=    11 aa     -2.31851         1.76369        0.486591    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79952645     iterations=    10 aa     -1.05305       -0.253682         1.54065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02472379     iterations=    11 aa     -1.27096         1.13303        -1.04181    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19431825     iterations=     9 aa     -1.56878        -1.05360        0.388268E-01
guidesymopt> BEST orientation guidesym value     -20.79952645     for aa     -1.053052447       -0.2536816925         1.540654192     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7322610     RMS=    0.7756380379E-02
guidesymcheck> mean and sd:         0.4692971259        0.3880040399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6620828965        1.6620828965       -3.7083684716
guidesymcheck> mean and sd:         0.4370951776        0.3320188407 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5685894720        3.1790202219       -2.9152596744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61020 E=    -119.859921698981     steps=  147 RMS= 0.56131E-02 Markov E=    -120.732260999262     t=     3679.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61021 E=    -118.496079879301     steps=   83 RMS= 0.77504E-02 Markov E=    -120.732260999262     t=     3680.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61022 E=    -120.185447896336     steps=   84 RMS= 0.70216E-02 Markov E=    -120.732260999262     t=     3680.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61023 E=    -118.727351676797     steps=  140 RMS= 0.72355E-02 Markov E=    -120.732260999262     t=     3680.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61024 E=    -120.616937527832     steps=  126 RMS= 0.74936E-02 Markov E=    -120.732260999262     t=     3680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61025 E=    -120.638485225846     steps=   86 RMS= 0.71782E-02 Markov E=    -120.732260999262     t=     3680.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61026 E=    -119.651374224787     steps=  141 RMS= 0.64081E-02 Markov E=    -120.732260999262     t=     3680.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61027 E=    -120.093410741816     steps=   67 RMS= 0.73477E-02 Markov E=    -120.732260999262     t=     3680.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61028 E=    -120.665882111574     steps=   82 RMS= 0.59622E-02 Markov E=    -120.732260999262     t=     3680.4
guidesymopt> initial guidesym value for identity orientation=    -19.93777793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95501054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56538347     iterations=    10 aa    -0.284862       -0.888908        0.783147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91488404     iterations=     9 aa     0.995609         1.03756        -1.84200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56700048     iterations=    16 aa    -0.135975        -2.22359        0.714500    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39518666     iterations=     8 aa     0.516899E-01    -1.61394        0.211684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56700048     iterations=    19 aa     -1.39965        -1.61614       -0.333899E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03183393     iterations=     8 aa     0.310358       -0.205545         1.94085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47982332     iterations=    10 aa     -2.82914       -0.982860        -1.65920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91629994     iterations=    13 aa     -1.26417       -0.794014        -2.47856    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46346281     iterations=    24 aa     -1.30604         1.73253       -0.303401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47982332     iterations=     8 aa     0.214757E-01     1.11558        -1.15241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17343991     iterations=     6 aa     -1.97117        -2.44266       -0.338231    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17343991     iterations=     9 aa    -0.355431E-01    0.238353        -1.62400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20360042     iterations=     9 aa    -0.291882        -1.89716        -1.26493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03183393     iterations=     7 aa     -2.02786         2.06945        0.320967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02563182     iterations=    11 aa     -1.21240         1.18069        0.913958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17343991     iterations=     7 aa    -0.631214        -2.97700       -0.303026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58822702     iterations=    15 aa      2.30680       -0.184424       -0.861024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44006993     iterations=    13 aa      2.74906         1.64949        -1.28915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32272291     iterations=    10 aa     -2.05752        0.997833       -0.141086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89635848     iterations=     8 aa    -0.790390         1.40822        -1.54753    
guidesymopt> BEST orientation guidesym value     -20.95501054     for aa    -0.7757224845        -1.322206430         3.000219577     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6658821     RMS=    0.5962214506E-02
guidesymcheck> mean and sd:         0.4478268725        0.3680511027 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4205930225        0.3151275792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5064386204        2.5527201323       -3.3935454607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61029 E=    -120.059205404167     steps=  146 RMS= 0.69069E-02 Markov E=    -120.665882111574     t=     3680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61030 E=    -120.271083058894     steps=   97 RMS= 0.66991E-02 Markov E=    -120.665882111574     t=     3680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61031 E=    -120.791942003266     steps=  115 RMS= 0.60314E-02 Markov E=    -120.665882111574     t=     3680.7
guidesymopt> initial guidesym value for identity orientation=    -19.94400760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96155544    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96155544     iterations=    25 aa      1.43369        -1.71752       -0.237279    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79752890     iterations=     8 aa     -1.28711        0.539500         2.03086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99586408     iterations=    11 aa     0.975950         1.44963        -1.13559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99586408     iterations=    16 aa      1.57453       -0.739126         1.50995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82914914     iterations=     8 aa      2.41146         1.22590        -1.03635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59124117     iterations=    10 aa     0.371956        0.980815        0.608125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56940869     iterations=    19 aa      2.02475        0.876055       -0.344459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59124117     iterations=    12 aa    -0.569831         1.14402         2.06750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59124117     iterations=    15 aa     0.798184        -2.23136         1.15837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03119035     iterations=     9 aa      1.51598        -1.10400       -0.734760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62347130     iterations=    17 aa     -2.19493        0.295248        -1.09054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45320447     iterations=     6 aa     -2.28291       -0.519744         1.00275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03119035     iterations=    10 aa    -0.943080        -1.23567         1.69487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82914914     iterations=    10 aa      1.02854       -0.111724         2.47613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18215331     iterations=    12 aa      1.76749        -1.84478       -0.341227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10699880     iterations=     9 aa    -0.237074        -1.48087         2.75899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45320447     iterations=    20 aa      1.10802        0.429540         1.90544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45320447     iterations=    12 aa      1.04417       -0.104403         1.06940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14733882     iterations=    10 aa    -0.484148E-01    -1.53661        -1.08841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00022222     iterations=     9 aa      1.42604       -0.435978        0.354869    
guidesymopt> BEST orientation guidesym value     -20.96155544     for aa      1.433690852        -1.717523731       -0.2372793036     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7919420     RMS=    0.6031429208E-02
guidesymcheck> mean and sd:         0.4065126440        0.2864978433 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4472997621        1.4472997621       -3.5806487106
guidesymcheck> mean and sd:         0.4435174569        0.3678529200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6777558850        1.8379137373       -3.5069006874
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61032 E=    -120.100468769697     steps=   78 RMS= 0.64285E-02 Markov E=    -120.791942003266     t=     3680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61033 E=    -118.855818856269     steps=  117 RMS= 0.57585E-02 Markov E=    -120.791942003266     t=     3680.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61034 E=    -120.553355962978     steps=   68 RMS= 0.65702E-02 Markov E=    -120.791942003266     t=     3680.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61035 E=    -120.102959631633     steps=  161 RMS= 0.75038E-02 Markov E=    -120.791942003266     t=     3680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61036 E=    -120.755831191057     steps=   75 RMS= 0.79864E-02 Markov E=    -120.791942003266     t=     3681.0
guidesymopt> initial guidesym value for identity orientation=    -19.97710936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65908169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21897891     iterations=     7 aa    -0.982415E-01     1.51743        0.229250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02819391     iterations=    21 aa     0.200673        -1.73400       -0.852501    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92759719     iterations=    14 aa     0.312440        0.866480       -0.243179    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02819391     iterations=    18 aa     0.841604        -1.45103       -0.242254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46697411     iterations=     6 aa     0.962771       -0.154156        -1.64089    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83869537     iterations=    11 aa      2.31331        0.774387        -1.58455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40128546     iterations=    12 aa     0.996072        -2.23435       -0.910088E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51261296     iterations=    17 aa     0.885875         2.38955        -1.24550    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68792636     iterations=    14 aa      1.21666        -1.04410         3.03067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67921170     iterations=     8 aa     0.353359       -0.395596         1.09552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46697411     iterations=    13 aa     0.709721        0.488892       -0.224069    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21897891     iterations=    13 aa     0.725676         1.37170       -0.650250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83869537     iterations=     7 aa      1.32816       -0.492371         1.90419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92759719     iterations=    13 aa    -0.247899        -2.21152        0.113706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65908169     iterations=    13 aa    -0.779618        0.443701        0.270040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21897891     iterations=     9 aa      1.64327        0.710027        -1.67115    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68792636     iterations=     8 aa      1.20612         1.83794        0.328757    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82925425     iterations=     7 aa    -0.673086        0.925950E-02    -2.49948    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68792636     iterations=    29 aa    -0.734598       -0.621610        0.505293E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74585909     iterations=     7 aa    -0.484290       -0.118960E-01    -3.00164    
guidesymopt> BEST orientation guidesym value     -20.68792636     for aa      1.216656343        -1.044098313         3.030669853     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7558312     RMS=    0.7986402526E-02
guidesymcheck> mean and sd:         0.4839676767        0.4128462029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.3289452863        2.3289452863       -3.3546404457
guidesymcheck> mean and sd:         0.5014374934        0.4461298069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8884044565        2.8935426083       -3.5419441298
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61037 E=    -120.769357902000     steps=   54 RMS= 0.61388E-02 Markov E=    -120.755831191057     t=     3681.1
guidesymopt> initial guidesym value for identity orientation=    -20.04219339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79559407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65697631     iterations=    11 aa     0.268587         1.02445        0.774358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96277380     iterations=    12 aa     0.403282        -2.21086        0.438759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44800605     iterations=    11 aa     -2.32061       -0.962478E-01     2.39028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44800605     iterations=    13 aa      1.06863         1.21734       -0.989409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96965739     iterations=     8 aa     0.181759         1.21963       -0.730826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30376569     iterations=    13 aa     0.646728        -2.91599       -0.179542    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01760610     iterations=    10 aa     -1.13005        0.831866       -0.729184    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79559407     iterations=    19 aa    -0.223321E-01     1.05160        -1.63696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44800605     iterations=     9 aa      1.82961        0.482396        -1.84597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65697631     iterations=     8 aa     -2.11821         1.73317        -1.54824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38797773     iterations=    10 aa    -0.435881        -2.48172       -0.623705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38797773     iterations=    10 aa     -3.31056       -0.886603E-01    -1.09917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44580209     iterations=     7 aa     -2.27713       -0.546645         1.00981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01576341     iterations=     9 aa     -2.42579        0.236800         1.43477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47484950     iterations=    12 aa     0.962173        0.134664E-01    -1.32899    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79559407     iterations=     9 aa      2.15518       -0.633973        0.409072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65697631     iterations=     9 aa    -0.412486         1.14580         1.84375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65697631     iterations=    11 aa     0.697963        0.757761       -0.111969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18565106     iterations=    14 aa     -2.42482         1.66404        0.335347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01599793     iterations=    12 aa      1.54745        0.492343        0.566371    
guidesymopt> BEST orientation guidesym value     -20.79559407     for aa    -0.8922875672        -1.027250486         2.720276827     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7693579     RMS=    0.6138764447E-02
guidesymcheck> mean and sd:         0.4598427228        0.3752895190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8092403455        1.8092403455       -3.4917285207
guidesymcheck> mean and sd:         0.4207726085        0.2981057067 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61038 E=    -120.821374486504     steps=   82 RMS= 0.73967E-02 Markov E=    -120.769357902000     t=     3681.1
guidesymopt> initial guidesym value for identity orientation=    -19.92975040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76141080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49009397     iterations=    13 aa      1.09319        0.553882         2.07146    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07278427     iterations=    12 aa     0.973519E-01    0.853179        -2.69079    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97154565     iterations=     8 aa      1.48500       -0.185150        0.624960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97154565     iterations=     9 aa     0.517011         2.04425        -1.83290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49009397     iterations=    13 aa      2.02119         2.01710        -1.53368    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76141080     iterations=    18 aa      1.30763         2.70626         1.42740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63642573     iterations=     9 aa     0.694400        -1.00897         2.49608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34025005     iterations=    11 aa      1.01060         1.25393       -0.960054    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76141080     iterations=    22 aa    -0.878793        -2.44966        -1.20076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97572249     iterations=    19 aa     0.795232E-01   -0.683026E-01    -1.99814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63642573     iterations=    17 aa    -0.141807       -0.941984         1.14775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05943797     iterations=    12 aa     -2.22827         1.52638       -0.631397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29087009     iterations=     7 aa     -1.78992       -0.767713       -0.243732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49009397     iterations=    13 aa     -2.02800        0.781945        0.361817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63642573     iterations=    17 aa      1.46678         1.70070        0.601114E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03939161     iterations=    21 aa     0.606662         2.53907         1.79303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40063524     iterations=    12 aa     -2.37053        0.205084        0.571344    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76141080     iterations=    12 aa    -0.291267        0.912205        -1.10903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98041755     iterations=    13 aa      1.42842        -1.44820        -1.78908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34025005     iterations=     7 aa      1.12260        -1.33769         1.16361    
guidesymopt> BEST orientation guidesym value     -20.76141080     for aa    -0.2912669933        0.9122050136        -1.109030963     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8213745     RMS=    0.7396684227E-02
guidesymcheck> mean and sd:         0.4820109745        0.4072201542 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7421070145        1.7421070145       -3.5648844918
      62        1.8546469414        1.8546469414       -3.6155297688
guidesymcheck> suggest replacing atom       62 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61039 E=     -119.3907905568 steps=   62 RMS= 0.64041E-02                               t=     3681.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61040 E=     -120.4768192081 steps=   58 RMS= 0.73207E-02                               t=     3681.2
guidesymcheck> mean and sd:         0.4308608005        0.3237125946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5645074949        3.3066145094       -3.4650032748
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61041 E=    -119.427304005288     steps=   99 RMS= 0.58925E-02 Markov E=    -120.821374486504     t=     3681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61042 E=    -120.005047625985     steps=  120 RMS= 0.67755E-02 Markov E=    -120.821374486504     t=     3681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61043 E=    -120.618073185821     steps=   74 RMS= 0.59875E-02 Markov E=    -120.821374486504     t=     3681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61044 E=    -120.235927579064     steps=  104 RMS= 0.68536E-02 Markov E=    -120.821374486504     t=     3681.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61045 E=    -120.740515961660     steps=   68 RMS= 0.76269E-02 Markov E=    -120.821374486504     t=     3681.5
guidesymopt> initial guidesym value for identity orientation=    -19.98352956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22885251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05323731     iterations=     7 aa     -1.51562        -1.67573       -0.562342    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71835245     iterations=    21 aa    -0.176041        -1.15273        -1.85145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56842868     iterations=     9 aa    -0.887972        -1.41715       -0.760472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17066790     iterations=    10 aa     -1.17390       -0.926284         1.43435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56842868     iterations=     6 aa    -0.568656         1.45762        0.690967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22885251     iterations=    10 aa     -3.10874       -0.992050       -0.238374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58847135     iterations=    14 aa      2.38474        -1.56624         1.55655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56842868     iterations=     7 aa      2.00754       -0.563420         1.94582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52445585     iterations=    13 aa     -2.35832       -0.200212E-01   -0.739921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56842868     iterations=     8 aa     -1.74184       -0.767882        -1.61272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56842868     iterations=    14 aa      1.29845         1.05918        -1.28802    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75379332     iterations=    11 aa      2.29719        0.368107       -0.690871    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71835245     iterations=    15 aa     -2.06432        0.717331        0.419522    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75379332     iterations=     8 aa    -0.494228       -0.771345        0.354456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71835245     iterations=    12 aa     -1.45049         1.59940       -0.155762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58847135     iterations=    20 aa     -1.77476        -1.22142       -0.320110    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78388570     iterations=     8 aa    -0.998868       -0.243482         1.65558    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78388570     iterations=    26 aa    -0.393446        0.850308       -0.891639    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56842868     iterations=     8 aa     0.689284E-01    -1.61854        0.162973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01741162     iterations=    12 aa     0.183579E-01   -0.175453       -0.151067    
guidesymopt> BEST orientation guidesym value     -20.78388570     for aa    -0.9988679232       -0.2434823212         1.655579101     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7405160     RMS=    0.7626888265E-02
guidesymcheck> mean and sd:         0.4860621689        0.4119563086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9758980382        1.9758980382       -3.5918317254
guidesymcheck> mean and sd:         0.4639811058        0.3654463616 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61046 E=    -120.741096662286     steps=   61 RMS= 0.56526E-02 Markov E=    -120.740515961660     t=     3681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61047 E=    -120.163695486832     steps=   66 RMS= 0.62194E-02 Markov E=    -120.741096662286     t=     3681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61048 E=    -120.821507263761     steps=   55 RMS= 0.72087E-02 Markov E=    -120.741096662286     t=     3681.6
guidesymopt> initial guidesym value for identity orientation=    -19.93949825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99442727    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48480469     iterations=    14 aa    -0.618389         1.46106        0.718650    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99442727     iterations=     8 aa     0.107089       -0.158292        -2.66007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48480469     iterations=    12 aa     0.384897         1.50129       -0.310430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14570564     iterations=    12 aa      1.56149         1.21322         1.18411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08903743     iterations=    14 aa     -1.27070         1.68599        0.460262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97012986     iterations=     6 aa     -1.96291         1.98433       -0.200939    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67480417     iterations=    25 aa     -2.29104       -0.314253        0.932286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17999383     iterations=    17 aa    -0.230141       -0.443380E-01     1.56056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14570564     iterations=     7 aa     -1.07564        0.875076       -0.817978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08712771     iterations=    11 aa    -0.709922        -1.72782         1.88598    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99160278     iterations=     7 aa      2.35463        -1.15807         1.27931    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97089305     iterations=    10 aa      1.21504        0.940324        0.759072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48480469     iterations=    13 aa      1.36196         1.03587        -1.34127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14381300     iterations=    10 aa     -1.44894        -2.19509        0.515823    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67480417     iterations=    16 aa      1.11418        0.361828         1.83775    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67480417     iterations=    11 aa     0.728863       -0.675363       -0.821867E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52699358     iterations=    16 aa     0.627635        -2.45252         1.09103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08712771     iterations=    11 aa     -1.47558       -0.377218        0.487143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98545957     iterations=    15 aa    -0.774861         2.82894        0.336092E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67480417     iterations=    22 aa    -0.261876         2.26484       -0.845199    
guidesymopt> BEST orientation guidesym value     -20.67480417     for aa     -2.291039041       -0.3142534104        0.9322858419     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8215073     RMS=    0.7208739281E-02
guidesymcheck> mean and sd:         0.4815914069        0.3580270920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5742560931        1.5742560931       -3.5688784268
guidesymcheck> mean and sd:         0.4565889866        0.3235697344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5922746756        2.1544267705       -3.1310484488
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61049 E=    -119.906227898502     steps=   73 RMS= 0.70678E-02 Markov E=    -120.821507263761     t=     3681.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61050 E=    -118.757585280806     steps=  140 RMS= 0.67178E-02 Markov E=    -120.821507263761     t=     3681.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61051 E=    -119.435586731239     steps=  101 RMS= 0.77346E-02 Markov E=    -120.821507263761     t=     3681.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61052 E=    -120.524424477680     steps=   80 RMS= 0.46132E-02 Markov E=    -120.821507263761     t=     3681.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61053 E=    -119.969275774562     steps=   64 RMS= 0.75051E-02 Markov E=    -120.821507263761     t=     3681.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61054 E=    -120.155403341032     steps=  121 RMS= 0.63277E-02 Markov E=    -120.821507263761     t=     3682.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61055 E=    -120.132409714243     steps=   91 RMS= 0.53981E-02 Markov E=    -120.821507263761     t=     3682.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61056 E=    -119.629525645943     steps=  123 RMS= 0.63105E-02 Markov E=    -120.821507263761     t=     3682.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61057 E=    -120.668817455269     steps=   65 RMS= 0.56763E-02 Markov E=    -120.821507263761     t=     3682.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61058 E=    -119.717479545380     steps=   67 RMS= 0.70316E-02 Markov E=    -120.821507263761     t=     3682.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61059 E=    -119.942332701413     steps=  158 RMS= 0.76485E-02 Markov E=    -120.821507263761     t=     3682.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61060 E=    -119.636774772174     steps=  151 RMS= 0.69783E-02 Markov E=    -120.821507263761     t=     3682.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61061 E=    -119.936183204168     steps=  116 RMS= 0.66266E-02 Markov E=    -120.821507263761     t=     3682.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61062 E=    -119.742148142793     steps=   78 RMS= 0.65676E-02 Markov E=    -120.821507263761     t=     3682.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61063 E=    -120.811127973105     steps=   83 RMS= 0.56372E-02 Markov E=    -120.821507263761     t=     3682.6
guidesymopt> initial guidesym value for identity orientation=    -19.95035917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16315518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69530220     iterations=    15 aa    -0.976491       -0.585301E-01     1.33522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79102001     iterations=    21 aa     -1.04629        0.462145E-01    -1.57696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06032386     iterations=    10 aa      1.17233        -1.83264        -2.04974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24233031     iterations=     9 aa     -1.27276        -2.33281        0.559810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69530220     iterations=    15 aa    -0.387308        0.850257       -0.897461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04107104     iterations=     9 aa     -2.04285        -1.18410       -0.890460    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67893578     iterations=    32 aa     -2.15201        -1.37462         1.32365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60693838     iterations=    17 aa     -1.00380         1.02249         2.63424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24233031     iterations=     9 aa     0.344282       -0.794360        -2.82205    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79102001     iterations=    19 aa     0.430497        -1.06671         2.08133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60693838     iterations=     9 aa    -0.378411         1.11862         1.87797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67893578     iterations=    12 aa    -0.732202        -1.16204        -2.51323    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79102001     iterations=    17 aa    -0.835886       -0.444335       -0.601829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67893578     iterations=    11 aa     0.243855E-01    -1.10313        -1.50671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43425153     iterations=    11 aa     0.209331        -2.08859        0.996952    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57691093     iterations=    16 aa      1.01568       -0.284497        -1.83279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67893578     iterations=     8 aa    -0.732227        -1.16204        -2.51325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57691093     iterations=    10 aa     0.628011        0.644327        0.144167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95235511     iterations=    12 aa     0.775811         1.49729         1.42774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03541925     iterations=     8 aa      1.29616         2.60019       -0.303944    
guidesymopt> BEST orientation guidesym value     -20.79102001     for aa     -1.046293740        0.4621453800E-01    -1.576959975     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8111280     RMS=    0.5637214343E-02
guidesymcheck> mean and sd:         0.4944366700        0.4088822436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.1347258016        2.1347258016       -2.8008639009
guidesymcheck> mean and sd:         0.4693482449        0.3472061287 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61064 E=    -120.131252363113     steps=  107 RMS= 0.66333E-02 Markov E=    -120.811127973105     t=     3682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61065 E=    -120.811240234720     steps=   49 RMS= 0.74322E-02 Markov E=    -120.811127973105     t=     3682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61066 E=    -119.380766305511     steps=   96 RMS= 0.64791E-02 Markov E=    -120.811240234720     t=     3682.7
guidesymopt> initial guidesym value for identity orientation=    -20.41025785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16923871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94169464     iterations=    22 aa    -0.117659         1.21142         1.45011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38295006     iterations=    13 aa     0.425739        0.637362         2.71574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94376696     iterations=     9 aa      1.12504       -0.139255        -1.81895    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16923871     iterations=    16 aa    -0.450495        0.913882       -0.773582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89790999     iterations=     8 aa    -0.423075        -1.12917        -2.32307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25171247     iterations=     8 aa    -0.374227        0.868464        0.546284    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24296044     iterations=    16 aa    -0.995637       -0.137844        -1.27108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44800855     iterations=    15 aa     0.979618        0.729828        0.606042    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16923871     iterations=     7 aa      1.33229        -1.70193       -0.250982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94169464     iterations=    14 aa     0.845226        -2.17493         1.26499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.16923871     iterations=    11 aa     -1.10563       -0.298919         1.72906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30819431     iterations=     9 aa     -1.10908         2.25780        0.571481    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38295006     iterations=     8 aa      1.20949         2.76818       -0.840822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35939574     iterations=    10 aa    -0.981476         1.65456        -2.06685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44800855     iterations=    13 aa    -0.453140E-01    -2.33949         1.52250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26852252     iterations=    11 aa    -0.598802         2.18154         2.30712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89790999     iterations=    16 aa     -1.02599        -1.08087        -2.98212    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24296044     iterations=    11 aa     0.450235         2.23162        0.593382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46472814     iterations=    11 aa    -0.326908        0.723226         1.81110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89790999     iterations=    11 aa     -2.26914        -1.01847         1.08636    
guidesymopt> BEST orientation guidesym value     -21.24296044     for aa     0.4502354873         2.231623682        0.5933824349     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3807663     RMS=    0.6479112890E-02
guidesymcheck> mean and sd:         0.4716860576        0.4512127055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.5492086435        2.5492086435       -3.5041457781
guidesymcheck> mean and sd:         0.4715933351        0.4088048679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7133264733        4.2625351168       -3.5041457781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61067 E=    -119.053872118321     steps=   93 RMS= 0.72458E-02 Markov E=    -119.380766305511     t=     3682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61068 E=    -118.018538978028     steps=  105 RMS= 0.70405E-02 Markov E=    -119.380766305511     t=     3682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61069 E=    -119.495716090511     steps=   80 RMS= 0.63132E-02 Markov E=    -119.380766305511     t=     3682.9
guidesymopt> initial guidesym value for identity orientation=    -20.56889546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10174044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50893910     iterations=    12 aa     -1.44847         2.16636         1.31599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74730728     iterations=    10 aa     0.938353         2.80791       -0.991912E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.10174044     iterations=     7 aa     0.348356        -2.45154        0.926339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75481857     iterations=    10 aa      1.22622        -2.00437        0.630882E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66680340     iterations=    23 aa      1.44645         1.10191        -1.37160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66680340     iterations=    17 aa     -1.76753       -0.635367        -1.85904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66464677     iterations=     6 aa     -1.75391        0.494717         1.58627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66680340     iterations=    10 aa      1.64511        0.925926        -1.56071    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02665884     iterations=    16 aa    -0.876595        0.468350        0.328288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10174044     iterations=     8 aa     -2.29819       -0.473814       -0.581055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72935383     iterations=     8 aa      1.55579        0.115971        0.312937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76348338     iterations=    22 aa     -2.22784        -1.23377       -0.489989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69795443     iterations=    10 aa      1.11476         1.91704         1.81498    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50893910     iterations=    12 aa      1.99006        0.971463       -0.424965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10174044     iterations=     7 aa     0.687741        0.528937       -0.211943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02665884     iterations=    16 aa     -1.07566       -0.770754E-01     1.35064    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50893910     iterations=     9 aa    -0.254595       -0.961602        0.883054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02665884     iterations=    14 aa     -1.08701       -0.548792         2.04966    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.50893910     iterations=    11 aa     -1.12576        0.324105        -2.01929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66464677     iterations=     6 aa      1.18720         1.33470        -1.48784    
guidesymopt> BEST orientation guidesym value     -21.50893910     for aa      1.990055947        0.9714625751       -0.4249645518     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4957161     RMS=    0.6313183361E-02
guidesymcheck> mean and sd:         0.4157388082        0.3648454025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6625844666        1.6625844666       -3.1194328381
guidesymcheck> mean and sd:         0.4199538487        0.3611814310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5505965538        1.7788757985       -2.9706452284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61070 E=    -119.263937538959     steps=  113 RMS= 0.77827E-02 Markov E=    -119.495716090511     t=     3683.1
guidesymopt> initial guidesym value for identity orientation=    -20.45453422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24789600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02773796     iterations=    11 aa     -1.14931       -0.385360         2.03550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.02642794     iterations=    22 aa     -1.07736       -0.570649         2.36232    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50198488     iterations=     9 aa    -0.735007        0.751301         1.25839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69202703     iterations=    10 aa     -2.50217         1.59131        0.464211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91803994     iterations=     8 aa    -0.925392        -2.09152        0.428223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53117949     iterations=    11 aa      1.47651        0.487660        0.806704    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91803994     iterations=     9 aa     0.582810E-01    0.975176         1.41013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53117949     iterations=    11 aa     -1.62847        0.209181        0.886162E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69202703     iterations=     7 aa    -0.992682E-01   -0.327114       -0.305476    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02773796     iterations=    13 aa      1.91705         2.05954         1.51220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53117949     iterations=    14 aa     0.715707         1.84177         2.08386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69424969     iterations=     6 aa     -1.21945        0.478561       -0.466913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02642794     iterations=    10 aa    -0.184694        0.953323        -1.04749    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24789600     iterations=    12 aa     0.380622        -1.04556         1.96986    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24789600     iterations=    10 aa      1.07679       -0.917779         2.84621    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24789600     iterations=     7 aa    -0.959118       -0.210841        -1.16086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65793126     iterations=    10 aa      1.28797        -1.07407        0.859232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98726836     iterations=    13 aa     -2.22826        0.627333        -1.35336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53117949     iterations=    12 aa    -0.351361         1.96929        -1.74344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53117949     iterations=    10 aa     -1.63016        0.197237        0.998480E-01
guidesymopt> BEST orientation guidesym value     -21.24789600     for aa      1.076790645       -0.9177792937         2.846214432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.2639375     RMS=    0.7782731323E-02
guidesymcheck> mean and sd:         0.4463332255        0.3920845453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.0086762652        2.0086762652       -3.3350350029
guidesymcheck> mean and sd:         0.4293393982        0.3570361902 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61071 E=    -119.024390708097     steps=  112 RMS= 0.62180E-02 Markov E=    -119.263937538959     t=     3683.2
guidesymopt> initial guidesym value for identity orientation=    -20.36198480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84443191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55633467     iterations=    13 aa    -0.840873        0.438188         1.58616    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74440202     iterations=    13 aa     0.596624         1.76233         1.77201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65598229     iterations=    10 aa      1.81163         1.95356        0.201292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77822681     iterations=     7 aa     0.281680        0.504040         1.51627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40319767     iterations=     7 aa     0.902559       -0.776384       -0.779950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57068040     iterations=     9 aa     -3.06443        0.206163       -0.175307    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91684896     iterations=     9 aa     0.165429        0.979347         1.42923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57068040     iterations=    14 aa     0.390917         3.23390       -0.964388E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57068040     iterations=     9 aa     0.107208        0.802755E-01   -0.680763    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52522563     iterations=    12 aa     0.158847        -1.02733         1.68252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52031781     iterations=     7 aa    -0.154803         2.09019         1.40451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66348346     iterations=    10 aa     -2.41925        0.935542         1.36212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64237153     iterations=    10 aa      1.45486         1.27657         1.10639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74440202     iterations=    12 aa     -1.60198       -0.107984       -0.146367E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37858597     iterations=    12 aa     0.191670        -2.57600        -1.37545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75853048     iterations=    10 aa    -0.208423        0.838914         1.28141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09966551     iterations=    12 aa      2.14962       -0.350397        0.841338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55633467     iterations=     8 aa     0.465356E-01    -2.30803       -0.227123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74440202     iterations=    12 aa     -1.45844       -0.751269        0.615443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84443191     iterations=    11 aa      1.16144        0.414857         1.88090    
guidesymopt> BEST orientation guidesym value     -21.52522563     for aa     0.1588473534        -1.027327036         1.682518525     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.0243907     RMS=    0.6218017960E-02
guidesymcheck> mean and sd:         0.3993510982        0.3327395841 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3838835049        0.3327958835 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.4886475699        1.5335656228       -3.5235911041
      19        1.5857100923        1.6446184938       -3.2922715167
guidesymcheck> suggest replacing atom       19 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61072 E=     -117.9224097601 steps=   49 RMS= 0.67381E-02                               t=     3683.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61073 E=     -118.1702443132 steps=   69 RMS= 0.55938E-02                               t=     3683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61074 E=    -118.465173518176     steps=  105 RMS= 0.56423E-02 Markov E=    -119.024390708097     t=     3683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61075 E=    -119.750130993829     steps=  127 RMS= 0.67788E-02 Markov E=    -119.024390708097     t=     3683.4
guidesymopt> initial guidesym value for identity orientation=    -20.34808327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90553434    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67101434     iterations=    18 aa    -0.722868         2.02233       -0.663196    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50295411     iterations=     8 aa    -0.138401        0.200461        -1.78963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21177631     iterations=    13 aa     -1.51230        0.935976         2.26202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89926433     iterations=    19 aa     -1.06320       -0.230153         1.84543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22915512     iterations=     9 aa     0.584587        -1.38617        -2.35253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50637262     iterations=    12 aa    -0.526822         1.58591        -1.98056    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28806343     iterations=     6 aa      2.40938       -0.325079       -0.946272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49494094     iterations=     6 aa      1.95514       -0.306076        -1.04994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81597385     iterations=    15 aa    -0.547792         1.03551         2.21915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29589383     iterations=    15 aa     -1.74124        0.144353E-01    0.379336E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90553434     iterations=    11 aa    -0.985001        0.277376         1.17824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90553434     iterations=    17 aa      1.15114        -1.85709       -0.112980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67101434     iterations=    11 aa     -1.70667         1.18549        0.838828E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35446942     iterations=     8 aa      1.44116        -1.65507         2.29050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89926433     iterations=    10 aa     0.351748         1.06648        -2.00653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12423053     iterations=     8 aa      2.30266         1.84783       -0.659905    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28806343     iterations=    14 aa     0.766436        -1.01540         2.58458    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81597385     iterations=    15 aa     -2.30338       -0.350936       -0.733988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51871235     iterations=    14 aa     0.571051         1.89248       -0.486692E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50637262     iterations=    18 aa      1.60135       -0.947100       -0.707344    
guidesymopt> BEST orientation guidesym value     -21.28806343     for aa     0.7664362330        -1.015395755         2.584581856     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7501310     RMS=    0.6778845206E-02
guidesymcheck> mean and sd:         0.4133737142        0.4006432937 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.8277991645        1.8277991645       -3.6699092398
      12        1.9193540380        1.9193540380       -3.7531351066
guidesymcheck> suggest replacing atom       12 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61076 E=     -119.7492785530 steps=   50 RMS= 0.77199E-02                               t=     3683.5
guidesymcheck> suggest replacing atom       48 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61077 E=     -118.4346172287 steps=   86 RMS= 0.64578E-02                               t=     3683.5
guidesymcheck> mean and sd:         0.4099045924        0.3800649740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8802579462        2.0242619221       -3.1568575790
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61078 E=    -119.013655409378     steps=  104 RMS= 0.53917E-02 Markov E=    -119.750130993829     t=     3683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61079 E=    -119.512020244335     steps=  119 RMS= 0.66514E-02 Markov E=    -119.750130993829     t=     3683.7
guidesymopt> initial guidesym value for identity orientation=    -20.41111541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86160585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84296848     iterations=     9 aa      1.20146        0.471137         2.39743    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62670946     iterations=     8 aa    -0.217381         1.52416         1.70701    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04057707     iterations=     8 aa      1.04038       -0.390764        -2.11861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84296848     iterations=     9 aa    -0.427917         2.17503       -0.469078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53258788     iterations=     6 aa     0.263239E-01   -0.640330        0.349388    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65456334     iterations=    10 aa     -1.45386         1.20792         1.44442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68303865     iterations=     9 aa     0.265553         1.92721        -1.78140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86160585     iterations=    12 aa     -1.10736        0.374168        0.949083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71512737     iterations=    15 aa     0.499591        -1.43267        -1.16463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66153423     iterations=    12 aa     0.817650        -1.13721       -0.105908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59009334     iterations=     9 aa    -0.765650        0.884175        0.917308    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04057707     iterations=     9 aa     0.834180        0.373497       -0.694171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53258788     iterations=    26 aa      1.02133       -0.778269E-01     3.09770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48608360     iterations=    11 aa      1.01504         1.56411        0.444563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65456334     iterations=     8 aa     -1.80637       -0.401555        -1.91271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65935683     iterations=     8 aa      2.32469         1.14256        0.743151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53492769     iterations=     8 aa     0.856867        -1.35366        -1.56968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60460280     iterations=     9 aa      3.08409       -0.895607        0.369899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48893055     iterations=    11 aa      2.20651       -0.943437         1.89289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62407774     iterations=    12 aa    -0.911266        -1.03651       -0.176397    
guidesymopt> BEST orientation guidesym value     -21.04057707     for aa     0.8341795547        0.3734974331       -0.6941707833     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5120202     RMS=    0.6651387729E-02
guidesymcheck> mean and sd:         0.4317574581        0.2956797039 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4450340930        0.3140725173 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5933465563        2.4810827365       -3.7695548871
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61080 E=    -119.920882313444     steps=  103 RMS= 0.76616E-02 Markov E=    -119.512020244335     t=     3683.8
guidesymopt> initial guidesym value for identity orientation=    -20.54853912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07133111    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10148694     iterations=     9 aa     0.266934        -1.08079         1.79475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07133111     iterations=    14 aa    -0.798890        0.317942        0.905651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66827884     iterations=     9 aa      2.35366        -1.97871       -0.220771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10148694     iterations=    14 aa      2.37122       -0.808861        -1.18508    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73561776     iterations=    19 aa    -0.854556         1.30888        0.687543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80410079     iterations=     9 aa      1.90391       -0.789771        0.551056    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07133111     iterations=    16 aa    -0.503687        0.658402       -0.108247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76588431     iterations=    13 aa      1.46509        -1.21415         1.21315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49936076     iterations=    17 aa      1.21879        -1.33174        -1.66253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54641917     iterations=    12 aa      1.38899       -0.492744         1.91755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66827884     iterations=     9 aa      2.51252        -1.75172       -0.210880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64599331     iterations=     9 aa    -0.400856       -0.291384        -1.37969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80410079     iterations=     6 aa     -1.23897        0.459388E-01     1.40285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45225606     iterations=    11 aa     -1.53418         2.05663        -1.90776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66827884     iterations=     9 aa      2.99909       -0.226669       -0.123522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93927522     iterations=    14 aa     0.737815        0.547743       -0.708677E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49389058     iterations=     8 aa     -1.77333        -2.15888       -0.605372E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71515282     iterations=     9 aa     -2.14151        0.778698        0.599491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02951745     iterations=    15 aa     -1.14548       -0.491565         2.36417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93927522     iterations=    13 aa    -0.430894E-02     1.04571         1.65360    
guidesymopt> BEST orientation guidesym value     -21.10148694     for aa     0.2669335229        -1.080785831         1.794754170     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9208823     RMS=    0.7661560206E-02
guidesymcheck> mean and sd:         0.4525797786        0.4009216982 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.8120190816        1.8120190816       -3.7494727392
      48        2.3084408703        2.3084408703       -3.7306448440
guidesymcheck> suggest replacing atom       48 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61081 E=     -119.4776096589 steps=  132 RMS= 0.68246E-02                               t=     3683.9
guidesymcheck> suggest replacing atom       12 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61082 E=     -119.9214428629 steps=   57 RMS= 0.55283E-02                               t=     3683.9
guidesymcheck> mean and sd:         0.4634886388        0.3945515340 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.8561456583        2.1005971730       -3.6451493282
      19        1.9439015930        2.3269391478       -3.7641507614
guidesymcheck> suggest replacing atom       19 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61083 E=     -120.0340989141 steps=  109 RMS= 0.63725E-02                               t=     3684.0
guidesymcheck> suggest replacing atom       22 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61084 E=     -119.9791275650 steps=   65 RMS= 0.70317E-02                               t=     3684.0
guidesymcheck> new minimum improves the energy from     -119.9208823     to     -120.0340989    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61085 E=    -120.215497491105     steps=  129 RMS= 0.58690E-02 Markov E=    -120.034098914104     t=     3684.1
guidesymopt> initial guidesym value for identity orientation=    -20.30181142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73020171    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17664485     iterations=     9 aa     0.526463        -1.10210         2.27215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49192458     iterations=    10 aa      1.25525        -1.98144         1.80712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73020171     iterations=    14 aa     -2.09425       -0.728581         1.62590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72954746     iterations=    13 aa     0.592003        0.697604        0.360698    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17664485     iterations=    13 aa     0.431089         2.24312        0.676654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85463648     iterations=    11 aa    -0.836286       -0.920927        -2.64755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81494375     iterations=     6 aa      2.47709        0.505193         1.07249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57002935     iterations=     5 aa      1.24587       -0.956418       -0.311098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73020171     iterations=    10 aa      1.53072        0.175449         1.70375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65118217     iterations=    12 aa     -1.80090       -0.187012        -2.56965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58803728     iterations=    10 aa     0.735269         2.10387         1.53017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42201491     iterations=    12 aa      1.59351        0.541289E-01    -1.80020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59615303     iterations=    13 aa    -0.608380        -1.41358       -0.384381    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17664485     iterations=    11 aa     -1.05091        0.671955E-01    -1.51587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65118217     iterations=    15 aa      1.69201       -0.514278E-01     2.38062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71366350     iterations=    15 aa      1.36458        0.625074         1.93183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50857847     iterations=     8 aa    -0.319133         1.17442        -1.38899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36097567     iterations=     8 aa      2.20794         1.01500        0.213942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85463648     iterations=    13 aa     -2.09012        0.977542        0.438161    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17664485     iterations=     9 aa     0.119517        -1.07471         1.68323    
guidesymopt> BEST orientation guidesym value     -21.17664485     for aa     -1.050908341        0.6719551572E-01    -1.515871832     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2154975     RMS=    0.5869035430E-02
guidesymcheck> mean and sd:         0.4000208980        0.2924431577 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6763182979        1.6763182979       -3.7261045417
guidesymcheck> mean and sd:         0.4430904607        0.3418767700 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.7318977594        2.1394327186       -3.3626712875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61086 E=    -119.228146820816     steps=   63 RMS= 0.60868E-02 Markov E=    -120.215497491105     t=     3684.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61087 E=    -120.252578022943     steps=   80 RMS= 0.76799E-02 Markov E=    -120.215497491105     t=     3684.2
guidesymopt> initial guidesym value for identity orientation=    -20.41487019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06334662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04769098     iterations=    14 aa    -0.464729       -0.968008        -2.02517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35788649     iterations=     5 aa    -0.252731       -0.524081       -0.707632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77600018     iterations=    14 aa     -2.03002        0.510410E-01     1.19493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89148331     iterations=    16 aa     0.954765        0.983983E-02    -1.26643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44033025     iterations=     7 aa     0.968561         1.37626        -1.78989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89148331     iterations=    22 aa     0.979751       -0.558825        -2.22248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63405377     iterations=    13 aa    -0.991017         1.32011        -1.19551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89148331     iterations=    12 aa     -1.97060         1.93339        -1.30380    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63405377     iterations=    10 aa    -0.906221E-01    -2.30044         2.39764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69735694     iterations=     9 aa     0.282255         1.33996       -0.372987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47018383     iterations=     7 aa     0.291152       -0.189153        -2.99281    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63113916     iterations=     8 aa    -0.872632        0.797686       -0.488056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83759593     iterations=     7 aa     -1.85871        0.384510       -0.137416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93366602     iterations=     8 aa    -0.291539E-01   -0.980850         1.42378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56909597     iterations=    15 aa     -1.34568        -1.18236         1.78340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82062720     iterations=    17 aa     0.398236        -2.44395       -0.503149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83759593     iterations=    12 aa     -1.03718         1.84605        -1.24243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04769098     iterations=    14 aa      2.29299         1.69512        -1.34577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58305514     iterations=    10 aa    -0.294572        0.285874        -2.59028    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06334662     iterations=     7 aa     0.800338         1.84384        0.643742    
guidesymopt> BEST orientation guidesym value     -21.06334662     for aa      1.759870399        0.8700325049       -0.2743222419     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2525780     RMS=    0.7679885145E-02
guidesymcheck> mean and sd:         0.4548033469        0.3705066999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.7990168054        1.7990168054       -3.8131001209
guidesymcheck> mean and sd:         0.4375699147        0.3296883255 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61088 E=    -119.920573180197     steps=  100 RMS= 0.73884E-02 Markov E=    -120.252578022943     t=     3684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61089 E=    -120.595297252708     steps=  113 RMS= 0.78768E-02 Markov E=    -120.252578022943     t=     3684.3
guidesymopt> initial guidesym value for identity orientation=    -20.25008782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34985043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48103317     iterations=     8 aa      1.40914       -0.607179        -2.29603    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49803213     iterations=     9 aa     0.549680         1.26442       -0.619670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45477950     iterations=     7 aa     -1.32253        -1.14673         1.78479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12081929     iterations=    11 aa     -1.73974        -1.97295       -0.527340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45775100     iterations=    12 aa     0.615754        -1.32665        -1.77620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45477950     iterations=    14 aa      1.28763         1.72518         1.86782    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53467937     iterations=    20 aa     0.827627        0.268844       -0.301902    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65773356     iterations=    15 aa     -1.07472       -0.214039         2.08609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37888092     iterations=    12 aa      2.12330        -2.21457        0.316614E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45117493     iterations=     8 aa      1.02450        0.478560         1.88052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41469700     iterations=    16 aa    -0.745172         2.72709        0.334328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48103317     iterations=    11 aa     0.956163        0.678216       -0.565791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45775100     iterations=    10 aa      1.19005        0.468530        0.805444    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31061844     iterations=     9 aa      1.08575        -2.05268        0.212009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44695720     iterations=    13 aa    -0.597939         1.58457         1.98747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49803213     iterations=     8 aa      1.48289        0.660119        -1.81365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48103317     iterations=    11 aa    -0.123355         1.24704         1.28751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49803213     iterations=    11 aa     -1.61105        -1.16146        -1.25221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64580775     iterations=    10 aa     0.478535       -0.716983       -0.160366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31061844     iterations=     6 aa      2.31710       -0.929548        0.868357    
guidesymopt> BEST orientation guidesym value     -20.65773356     for aa     -1.074716198       -0.2140392134         2.086089579     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5952973     RMS=    0.7876812418E-02
guidesymcheck> mean and sd:         0.4867888652        0.3005882339 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4789934894        0.2786529598 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61090 E=    -120.594680443472     steps=   75 RMS= 0.69203E-02 Markov E=    -120.595297252708     t=     3684.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61091 E=    -119.861376722689     steps=   79 RMS= 0.75598E-02 Markov E=    -120.594680443472     t=     3684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61092 E=    -120.479509940229     steps=   84 RMS= 0.59233E-02 Markov E=    -120.594680443472     t=     3684.5
guidesymopt> initial guidesym value for identity orientation=    -20.53186320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94715673    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94715673     iterations=     9 aa     0.878202        -1.97195       -0.278237    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77855623     iterations=     9 aa      1.58138        -1.12360       -0.459692    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80109094     iterations=    13 aa     -1.62236       -0.231282        -2.29695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68529274     iterations=    12 aa     0.317423         1.74334         2.44886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70874470     iterations=    10 aa     -1.26526         2.14383       -0.366284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91840595     iterations=     7 aa      1.06133         2.32419        -1.07729    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94715673     iterations=    14 aa     0.654938        -2.07292       -0.407838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82663486     iterations=     8 aa     -1.59044         1.03877        0.448573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77855623     iterations=    10 aa      1.60765         1.44281         1.28780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80109094     iterations=    17 aa      1.83364         1.11944        -1.23902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74066171     iterations=     6 aa     0.331333E-01     1.01341        0.749360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81388925     iterations=    14 aa    -0.713231        -1.82562         2.04237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50417868     iterations=    13 aa      2.21023        0.202837         1.76351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93732798     iterations=     9 aa      1.01868        0.287668        -1.11336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84201310     iterations=    11 aa      1.46076       -0.699576        -1.90496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43718560     iterations=    14 aa     0.657203        0.182932        -2.36553    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04738763     iterations=    16 aa      2.23054       -0.685122        -1.17598    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04738763     iterations=    11 aa     -1.19795        0.292845        -1.73113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74326055     iterations=    17 aa     -2.13778        0.632934        0.296331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61219260     iterations=     9 aa     0.210705E-01   -0.384632         1.96373    
guidesymopt> BEST orientation guidesym value     -21.04738763     for aa     -1.197949519        0.2928446972        -1.731130001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4795099     RMS=    0.5923346267E-02
guidesymcheck> mean and sd:         0.4611288944        0.3638291640 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6042367703        1.6042367703       -3.4514296669
      51        1.9365432993        1.9365432993       -3.2843855550
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61093 E=     -119.8785698644 steps=   84 RMS= 0.70225E-02                               t=     3684.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61094 E=     -119.9780251740 steps=   44 RMS= 0.77651E-02                               t=     3684.6
guidesymcheck> mean and sd:         0.4884359439        0.4391869392 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       2        1.8210113830        1.9588689115       -3.6736293864
       6        1.9553338119        2.7344201580       -3.2831168165
      22        2.0374991217        2.8213278054       -3.5744988065
guidesymcheck> suggest replacing atom       22 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61095 E=     -119.5339559909 steps=   52 RMS= 0.48902E-02                               t=     3684.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61096 E=     -120.6205344574 steps=   63 RMS= 0.65492E-02                               t=     3684.7
guidesymcheck> new minimum improves the energy from     -120.4795099     to     -120.6205345    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61097 E=    -119.618788291981     steps=   83 RMS= 0.69874E-02 Markov E=    -120.620534457395     t=     3684.7
guidesymopt> initial guidesym value for identity orientation=    -20.14712640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70963087    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85413556     iterations=    27 aa      1.40864         1.49731        0.979137E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70963087     iterations=     6 aa    -0.613210        0.740360        0.648776E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24359802     iterations=     8 aa    -0.601042        -1.06640       -0.347383    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85413556     iterations=    11 aa      2.02748        0.564409       -0.570940    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85413556     iterations=    17 aa      2.19226       -0.861185        -1.27585    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85413556     iterations=    12 aa      1.50529         1.39805        0.142324E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06922921     iterations=    10 aa     0.598288       -0.880955E-01     2.45226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46195210     iterations=     9 aa     0.971886        -1.46179        -1.14936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27925338     iterations=    10 aa      1.86178         1.13514        -1.21755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55073038     iterations=    12 aa      1.28662        0.413485       -0.639939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34836693     iterations=     9 aa     -1.66548         1.52778       -0.470800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46195210     iterations=     8 aa     0.881976        -1.54824        -1.24824    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85413556     iterations=     8 aa    -0.366617        -1.06941        0.902565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70963087     iterations=    12 aa      1.04127        -1.92232       -0.181715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24923685     iterations=     9 aa      1.33790         1.35933        -1.54989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55073038     iterations=     9 aa     -1.96094        0.651581        -1.36257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72715128     iterations=    14 aa     -1.92349         1.94267         1.40310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46195210     iterations=     9 aa    -0.591063        -2.01793         2.21121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22249428     iterations=    10 aa     0.164032       -0.341672         1.64439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70963087     iterations=     9 aa    -0.955938        0.334932         1.06028    
guidesymopt> BEST orientation guidesym value     -20.85413556     for aa    -0.3666168991        -1.069410677        0.9025653860     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6205345     RMS=    0.6987449455E-02
guidesymcheck> mean and sd:         0.5028847327        0.4574925834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.0971299993        2.0971299993       -3.6171608613
guidesymcheck> mean and sd:         0.4713306709        0.4135269201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8621924414        2.9213767628       -3.2571347975
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61098 E=    -120.619879702567     steps=   52 RMS= 0.75107E-02 Markov E=    -120.620534457395     t=     3684.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61099 E=    -120.200480837367     steps=  120 RMS= 0.66833E-02 Markov E=    -120.619879702567     t=     3684.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61100 E=    -120.062041452046     steps=   68 RMS= 0.44428E-02 Markov E=    -120.619879702567     t=     3684.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61101 E=    -120.620715314385     steps=   69 RMS= 0.41485E-02 Markov E=    -120.619879702567     t=     3685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61102 E=    -119.937266591652     steps=  139 RMS= 0.67222E-02 Markov E=    -120.620715314385     t=     3685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61103 E=    -119.664707693836     steps=   71 RMS= 0.69238E-02 Markov E=    -120.620715314385     t=     3685.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61104 E=    -119.776304478132     steps=   60 RMS= 0.75646E-02 Markov E=    -120.620715314385     t=     3685.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61105 E=    -119.873190737509     steps=   60 RMS= 0.69250E-02 Markov E=    -120.620715314385     t=     3685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61106 E=    -120.043294155996     steps=   89 RMS= 0.70990E-02 Markov E=    -120.620715314385     t=     3685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61107 E=    -120.329587628446     steps=   65 RMS= 0.61705E-02 Markov E=    -120.620715314385     t=     3685.2
guidesymopt> initial guidesym value for identity orientation=    -20.39019503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89181096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91117934     iterations=     9 aa     0.535734        0.970448        0.242009    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90928747     iterations=    16 aa     0.824758         1.00288        -2.41057    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09709863     iterations=    22 aa     -1.08143         1.19290        -2.69071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52145477     iterations=     9 aa     0.546511        -1.41556        -1.85682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91117934     iterations=    13 aa      2.28803        -1.49058         1.68118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35792422     iterations=    11 aa     -1.23152        0.179782         2.64111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51965175     iterations=    11 aa     -2.51276        0.958869       -0.230841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62579293     iterations=     9 aa     -1.34503        0.720811       -0.430323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49513456     iterations=    12 aa    -0.268043        0.314118E-02   -0.705382E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09709863     iterations=     9 aa      2.14037        0.237926       -0.751143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49312424     iterations=     9 aa     -1.02758         2.66412        0.326835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52145477     iterations=     8 aa     0.637295         1.47697         2.09937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60327787     iterations=    10 aa    -0.818004       -0.479181         2.15444    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09709863     iterations=    19 aa      1.06937         1.78833        0.367160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69918829     iterations=    16 aa     0.930999        -2.19039       -0.290333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69918829     iterations=    11 aa    -0.722312        0.350370        0.788897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52145477     iterations=     9 aa     0.751381         1.35448         1.94765    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09709863     iterations=    21 aa      2.12185        0.307396       -0.712836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88423767     iterations=     7 aa     0.974901        0.215321E-01     1.57867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49513456     iterations=    18 aa      2.39566         1.65881        0.226305    
guidesymopt> BEST orientation guidesym value     -21.09709863     for aa      1.069366033         1.788327529        0.3671598206     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3295876     RMS=    0.6170548375E-02
guidesymcheck> mean and sd:         0.4571220310        0.3841654114 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7640012518        1.7640012518       -3.1085349528
guidesymcheck> mean and sd:         0.5003396670        0.4313442978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8060565018        2.2482040414       -3.6123168442
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61108 E=    -119.608236193480     steps=   63 RMS= 0.68782E-02 Markov E=    -120.329587628446     t=     3685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61109 E=    -120.328568038889     steps=   59 RMS= 0.59697E-02 Markov E=    -120.329587628446     t=     3685.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61110 E=    -120.460866877357     steps=   87 RMS= 0.70744E-02 Markov E=    -120.328568038889     t=     3685.4
guidesymopt> initial guidesym value for identity orientation=    -20.24426042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08800582    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30805949     iterations=     5 aa     0.894502         1.45036       -0.632233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62559283     iterations=     7 aa      2.28005         1.48649         1.43555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68973572     iterations=     9 aa     -1.19977        -1.04780         2.60962    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80618266     iterations=    22 aa     0.304550        0.944281        0.981278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19064694     iterations=    11 aa    -0.364970       -0.608785         2.50831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58281846     iterations=    12 aa    -0.222729        0.419174E-01   -0.892813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69715826     iterations=    15 aa     0.904928        0.220352         1.95148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47414152     iterations=     9 aa    -0.581773        -1.73088        0.977663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50957471     iterations=    10 aa     -1.02960        -1.59495         1.81439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47204006     iterations=    10 aa    -0.202546        -2.12037         1.96042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68973572     iterations=    12 aa      2.20035         1.02237         1.39828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28030002     iterations=     9 aa     -1.86842       -0.197018        0.252282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58281846     iterations=    24 aa    -0.166104       -0.156594        0.983333    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53095445     iterations=    16 aa     -2.26889        0.562554        -1.38814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47414152     iterations=    10 aa     -1.75569        0.967077        -1.51765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53095445     iterations=     7 aa    -0.799475         1.20818         2.11630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46651449     iterations=     9 aa     -1.68590        0.306129        -2.50368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69715826     iterations=    11 aa     0.601645         2.51031       -0.896951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69715826     iterations=    18 aa     0.639457       -0.453545        0.344578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46651449     iterations=    10 aa     0.424775        -1.18897         1.02550    
guidesymopt> BEST orientation guidesym value     -21.08800582     for aa    -0.9024652007       -0.5656886173       -0.3167000056     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4608669     RMS=    0.7074415830E-02
guidesymcheck> mean and sd:         0.4428747110        0.4078263947 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.1950517223        2.1950517223       -3.3885202388
guidesymcheck> mean and sd:         0.4201939377        0.3612174901 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8507332802        2.6149052278       -3.1124800548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61111 E=    -120.272309997310     steps=   70 RMS= 0.73563E-02 Markov E=    -120.460866877357     t=     3685.5
guidesymopt> initial guidesym value for identity orientation=    -20.11098332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06750642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34538755     iterations=    16 aa      1.06881         1.03448         1.47704    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38881674     iterations=    11 aa     0.134085         1.61682        -2.03072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48443495     iterations=     7 aa    -0.339064        -2.21393        -1.06261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26644083     iterations=     9 aa      1.92763        0.355302         2.16606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73994035     iterations=    11 aa     0.256015        0.934145        0.765284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46205089     iterations=    15 aa     -2.20295         2.37052        0.319283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29872130     iterations=    13 aa     0.189430        0.327200E-01    -1.26130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46205089     iterations=     7 aa      1.95953        -2.30417       -0.305519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35645959     iterations=    18 aa     -1.23963         1.67604         1.06626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30685743     iterations=    15 aa      2.25317       -0.826921E-01    -2.02006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50733463     iterations=     8 aa     -1.45778        -1.06919        0.118392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18632781     iterations=     6 aa    -0.146182         1.00117        -2.87143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73994035     iterations=     7 aa     0.960278        0.277138        -1.11982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46205089     iterations=    11 aa      2.41328         1.65944        0.118469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46205089     iterations=    11 aa      2.76653        0.924474        0.282346E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26264054     iterations=    13 aa    -0.711835         2.51867       -0.747251    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06750642     iterations=    11 aa     0.162710        -1.19456         1.74206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38881674     iterations=    12 aa     -1.07349        -1.27310         2.12882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08484351     iterations=     7 aa     0.872147E-01    -2.70870       -0.317997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18632781     iterations=    11 aa      1.61551        -2.12924       -0.799076    
guidesymopt> BEST orientation guidesym value     -21.06750642     for aa     -1.123713832       -0.2545751761E-01    -1.284446291     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2723100     RMS=    0.7356338494E-02
guidesymcheck> mean and sd:         0.4527858393        0.4097245417 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.1316632542        2.1316632542       -3.3930660286
guidesymcheck> mean and sd:         0.4359828572        0.3724293141 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9544539586        2.6077658931       -3.1249017868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61112 E=    -120.462541908891     steps=   85 RMS= 0.71506E-02 Markov E=    -120.272309997310     t=     3685.6
guidesymopt> initial guidesym value for identity orientation=    -20.13622462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22101255    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39055521     iterations=     8 aa     0.754725        -1.62323       -0.516223    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58819472     iterations=    11 aa    -0.659558        0.856821       -0.169702    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81204802     iterations=    34 aa     0.818399        0.473030       -0.352499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58151634     iterations=    19 aa    -0.783098       -0.945454        -2.58616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45357114     iterations=    13 aa     -1.27267        0.178123        0.497473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34650633     iterations=     6 aa    -0.400846E-01     2.38195        -1.78673    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81204802     iterations=    14 aa    -0.287986         1.11069         2.02334    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81204802     iterations=    17 aa     0.798786        0.501917       -0.284234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63138407     iterations=    17 aa    -0.688759        -1.91170         2.08148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34650633     iterations=     9 aa     -1.57353        -1.21688         1.05614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29140735     iterations=    14 aa      1.90535        0.185868         2.08824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47051794     iterations=     8 aa      2.87152       -0.688393       -0.160359    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81204802     iterations=    13 aa      1.50494        -2.24756         1.36317    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19512239     iterations=    16 aa      1.85999         1.00746       -0.292944    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58819472     iterations=    20 aa    -0.218131        -2.22191        -1.00352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27277962     iterations=     7 aa     -1.08699        -2.50758        0.579245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81204802     iterations=    15 aa     -1.17353        -1.88668        0.333190    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19512239     iterations=    15 aa     -1.00394       -0.357801       -0.722123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30956680     iterations=    12 aa     0.139691        0.849986E-01   -0.332414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47051794     iterations=     8 aa     0.874069E-01   -0.317877         3.07050    
guidesymopt> BEST orientation guidesym value     -21.19512239     for aa     -1.003942093       -0.3578011503       -0.7221229628     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4625419     RMS=    0.7150608429E-02
guidesymcheck> mean and sd:         0.4278252109        0.3973894591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.1129603805        2.1129603805       -3.4224853941
guidesymcheck> mean and sd:         0.4147619665        0.3624292593 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8249295544        2.4864190501       -3.0968259138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61113 E=    -119.931127470071     steps=   79 RMS= 0.66358E-02 Markov E=    -120.462541908891     t=     3685.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61114 E=    -120.463037829041     steps=  125 RMS= 0.55823E-02 Markov E=    -120.462541908891     t=     3685.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61115 E=    -119.995906342935     steps=  155 RMS= 0.62368E-02 Markov E=    -120.463037829041     t=     3685.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61116 E=    -119.788074625093     steps=   54 RMS= 0.69077E-02 Markov E=    -120.463037829041     t=     3685.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61117 E=    -120.360534281963     steps=  114 RMS= 0.54808E-02 Markov E=    -120.463037829041     t=     3685.9
guidesymopt> initial guidesym value for identity orientation=    -20.09383929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48945973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48087811     iterations=    11 aa     0.589675        -1.94472        -2.06022    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32139408     iterations=    14 aa     -2.45921       -0.705240         1.46827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15030831     iterations=     9 aa     -1.56831       -0.202120         1.40396    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06740910     iterations=     8 aa      1.96826        -1.84161        -1.48967    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06740910     iterations=     9 aa     0.179439E-02    -1.12387         1.48055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52619280     iterations=     7 aa     0.521687        -1.15051       -0.593787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45341784     iterations=    13 aa     0.801019       -0.264175        0.890329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45123604     iterations=    12 aa     0.795735        0.581855       -0.545695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19258349     iterations=    11 aa     0.423505        -3.16893       -0.237955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45341784     iterations=     8 aa      1.23686         2.37924        -1.10009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45341784     iterations=    15 aa    -0.527353E-01   -0.910598        -1.57280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48087811     iterations=     7 aa      1.14879        -1.33980        -1.51181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87048265     iterations=     8 aa    -0.413815        -1.21680         2.15792    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32139408     iterations=     9 aa      1.33387        0.165913         2.16282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03544225     iterations=     6 aa      2.28482       -0.949355E-01     2.04631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48087811     iterations=     7 aa     0.932547         1.43982         1.35490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22147702     iterations=     9 aa     0.167879        0.316463E-01    -1.73224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48945973     iterations=    14 aa     0.679407         1.00550        -2.33711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17819891     iterations=     9 aa     -1.46182         1.26336         1.39220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16279544     iterations=     9 aa     0.500658       -0.508311        -2.08342    
guidesymopt> BEST orientation guidesym value     -21.06740910     for aa     0.1794393569E-02    -1.123869616         1.480554778     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3605343     RMS=    0.5480837615E-02
guidesymcheck> mean and sd:         0.4171020705        0.3589017510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.7904669195        1.7904669195       -3.2102129429
guidesymcheck> mean and sd:         0.4042121229        0.3307829100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5827570662        2.1950408182       -3.0858552589
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61118 E=    -119.022300933259     steps=  115 RMS= 0.74088E-02 Markov E=    -120.360534281963     t=     3686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61119 E=    -119.400240519003     steps=  160 RMS= 0.71762E-02 Markov E=    -120.360534281963     t=     3686.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61120 E=    -120.360781594592     steps=   74 RMS= 0.58858E-02 Markov E=    -120.360534281963     t=     3686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61121 E=    -120.360693900205     steps=   80 RMS= 0.68368E-02 Markov E=    -120.360781594592     t=     3686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61122 E=    -120.116393958256     steps=  119 RMS= 0.63960E-02 Markov E=    -120.360693900205     t=     3686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61123 E=    -119.676719360539     steps=   78 RMS= 0.76463E-02 Markov E=    -120.360693900205     t=     3686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61124 E=    -119.728017431157     steps=  126 RMS= 0.61918E-02 Markov E=    -120.360693900205     t=     3686.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61125 E=    -120.283675516915     steps=   60 RMS= 0.76095E-02 Markov E=    -120.360693900205     t=     3686.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61126 E=    -120.624377834487     steps=   96 RMS= 0.78637E-02 Markov E=    -120.360693900205     t=     3686.5
guidesymopt> initial guidesym value for identity orientation=    -20.07515780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34600701    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55613459     iterations=    17 aa     -2.20971        0.241589E-01    0.886080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42130945     iterations=     6 aa     0.198923         1.81917       -0.924707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25944488     iterations=     7 aa      1.95853        0.816945        -1.90927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28567930     iterations=    13 aa    -0.440414        0.833909         2.64723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51340423     iterations=    14 aa      1.44577        0.120859E-01   -0.996033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34547295     iterations=     9 aa    -0.193045       -0.439878E-01    -2.14262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47478980     iterations=     9 aa     -2.17334       -0.856238       -0.614915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51340423     iterations=     9 aa     0.393804E-01     1.56066         1.53705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12917429     iterations=     9 aa      1.24071        -2.48462       -0.590704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39567550     iterations=     9 aa    -0.728287        -1.73873         1.42295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47478980     iterations=    12 aa     0.199343        0.881909        0.714191    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77860112     iterations=    16 aa      2.05903        -1.61843        -1.45606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24669999     iterations=     9 aa     0.994709       -0.478180       -0.781124E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55613459     iterations=    10 aa     -2.04164        -1.58343         1.50332    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23549406     iterations=     7 aa     0.321464        0.990581        -1.01077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51340423     iterations=    18 aa    -0.188337        -1.93870         1.21525    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77860112     iterations=    15 aa      1.06979         1.84947        0.343690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57874840     iterations=    11 aa     -2.15293        0.479694         1.24265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57213550     iterations=    10 aa      1.54719       -0.765043       -0.342984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47612972     iterations=    10 aa     -1.27742       -0.242492         2.08117    
guidesymopt> BEST orientation guidesym value     -20.77860112     for aa      2.059025804        -1.618433539        -1.456057796     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6243778     RMS=    0.7863735464E-02
guidesymcheck> mean and sd:         0.4994327561        0.4373097498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.3635255715        2.3635255715       -3.5173769105
guidesymcheck> mean and sd:         0.5275875169        0.4268088198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61127 E=    -119.046053471948     steps=  142 RMS= 0.75023E-02 Markov E=    -120.624377834487     t=     3686.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61128 E=    -120.623484709526     steps=   73 RMS= 0.63404E-02 Markov E=    -120.624377834487     t=     3686.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61129 E=    -120.670484720815     steps=  110 RMS= 0.66809E-02 Markov E=    -120.623484709526     t=     3686.7
guidesymopt> initial guidesym value for identity orientation=    -20.25585445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70968079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43948413     iterations=     8 aa    -0.563400E-01   -0.121718       -0.442153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18286230     iterations=    13 aa     -1.69932         1.01350         1.44589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44940682     iterations=    10 aa     -1.69122       -0.601140       -0.506247    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76948849     iterations=     8 aa      1.15313       -0.343769E-01     1.54715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59111613     iterations=    12 aa     -1.18607        -2.07636        -1.23249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55823504     iterations=    20 aa     0.583735        0.788816        0.291171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49263498     iterations=    15 aa     -2.51217        0.808730        -1.18929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25834768     iterations=    14 aa      1.53898        0.792094         1.81996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33364774     iterations=     8 aa     -1.06562         1.13056         1.51290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53506324     iterations=    19 aa     0.716703         1.19681        -2.70695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44940682     iterations=    10 aa     0.713551        -2.01648         1.64816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38967680     iterations=    14 aa     -1.56289        0.597554       -0.394140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53506324     iterations=     7 aa    -0.565926        -2.46964        -1.21626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59300045     iterations=    10 aa     -1.22766         1.60225        0.370608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49263498     iterations=    18 aa      1.05447       -0.108635        -1.97401    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43948413     iterations=     8 aa      2.85134        -1.37663       -0.204989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29277745     iterations=    15 aa     -2.02687        -1.71071        0.856179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33364774     iterations=    16 aa     0.160795        -1.77763        0.370504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30245944     iterations=    12 aa     0.722483         1.48570         2.40768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73242318     iterations=    13 aa    -0.729728         2.30691         1.25086    
guidesymopt> BEST orientation guidesym value     -20.76948849     for aa      1.153126532       -0.3437690085E-01     1.547151571     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6704847     RMS=    0.6680902587E-02
guidesymcheck> mean and sd:         0.4875354840        0.3254013386 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5261776879        0.4178362784 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.3652809080        3.1788713468       -3.7141604789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61130 E=    -118.925916997918     steps=  139 RMS= 0.78698E-02 Markov E=    -120.670484720815     t=     3686.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61131 E=    -120.668243202043     steps=   90 RMS= 0.79734E-02 Markov E=    -120.670484720815     t=     3686.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61132 E=    -120.360866413774     steps=   66 RMS= 0.73654E-02 Markov E=    -120.668243202043     t=     3686.9
guidesymopt> initial guidesym value for identity orientation=    -20.37643347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48483215    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49904693     iterations=    17 aa      1.63077        0.562568E-01     1.75901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47591710     iterations=    14 aa     -1.43852        0.902455E-01    0.605015    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61741764     iterations=     8 aa    -0.482378         1.25169         2.17500    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90565793     iterations=    13 aa     -2.01857        -2.00162         1.51210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47591710     iterations=    14 aa    -0.269171         1.60044        -1.57231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45563083     iterations=     9 aa     -1.44226        0.330997       -0.598674E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49904693     iterations=    11 aa      1.09293         1.74173        -1.48821    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90565793     iterations=     9 aa     -1.35764         1.68140       -0.216031E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59692025     iterations=     6 aa    -0.875611         1.78367        -1.74598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32320635     iterations=    23 aa      2.07819       -0.247783E-01     2.32222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60911144     iterations=    17 aa      2.26898        0.914378         1.02272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50882847     iterations=    11 aa      1.26460         2.42489       -0.381924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48483215     iterations=    11 aa      2.29266        -2.28269        0.338576E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59692025     iterations=    11 aa    -0.822604         1.83443        -1.78909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22729833     iterations=     9 aa     -2.20801        0.553162E-01    -1.57846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48483215     iterations=    16 aa     0.144077E-01   -0.108656        -1.74851    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78535943     iterations=    12 aa      1.52669         1.66300       -0.110677E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61741764     iterations=     9 aa      1.17193       -0.592125        -2.08543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48483215     iterations=    22 aa     0.965589E-01   -0.189007E-01    0.740743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48483215     iterations=     8 aa      3.16660        0.535048       -0.103199    
guidesymopt> BEST orientation guidesym value     -20.90565793     for aa     -2.018567047        -2.001623994         1.512095156     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3608664     RMS=    0.7365430046E-02
guidesymcheck> mean and sd:         0.5163193801        0.4583568851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.2878838339        2.2878838339       -3.4845275085
guidesymcheck> mean and sd:         0.5027749329        0.4297713694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2907388601        4.5786226940       -3.4845275085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61133 E=    -118.733441222584     steps=  112 RMS= 0.65498E-02 Markov E=    -120.360866413774     t=     3687.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61134 E=    -120.463184312632     steps=   58 RMS= 0.77249E-02 Markov E=    -120.360866413774     t=     3687.1
guidesymopt> initial guidesym value for identity orientation=    -20.26074397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42038829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18005807     iterations=    10 aa      1.45330        0.252369         1.20351    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58281010     iterations=    15 aa    -0.765982       -0.374647       -0.706938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32251104     iterations=     5 aa     -2.02341        0.846663        -1.54613    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71433213     iterations=     9 aa    -0.760556E-01    -1.14380        0.830456    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81568202     iterations=    14 aa     -2.39722        0.322759        0.657064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53669388     iterations=    27 aa    -0.210916       -0.111070        -1.54284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32251104     iterations=    11 aa    -0.714322        -1.73513        0.542756    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71433213     iterations=    10 aa    -0.301691        -1.07897        0.463322    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71433213     iterations=    10 aa    -0.970845E-01     2.10837        0.713718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33808960     iterations=    12 aa      1.86675         1.41256        -1.92587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15059210     iterations=    10 aa     -1.04697         1.20025       -0.210435    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81568202     iterations=    17 aa    -0.186879       -0.936877        -1.79717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53669388     iterations=    12 aa    -0.289582        0.110187E-01    -2.58187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27071022     iterations=    15 aa    -0.683680        -2.38460        0.375062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11340068     iterations=    11 aa     0.994572        -1.71556         1.11390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29454768     iterations=     8 aa    -0.687744         1.16550       -0.885494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34806823     iterations=    12 aa     -1.35667        0.586886       -0.392371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22994165     iterations=    10 aa     -1.12843        -1.08296        -1.91972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73188393     iterations=     8 aa     -1.04399       -0.174705         1.46244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40930899     iterations=    15 aa      1.17851        -1.26084        -1.46441    
guidesymopt> BEST orientation guidesym value     -20.81568202     for aa     -2.397222962        0.3227594038        0.6570642738     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4631843     RMS=    0.7724881143E-02
guidesymcheck> mean and sd:         0.5459745556        0.5800585169 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.8041264015        2.8041264015       -3.6481372908
      39        2.9185390636        2.9185390636       -3.7672074676
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61135 E=     -118.8789320129 steps=   51 RMS= 0.74851E-02                               t=     3687.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61136 E=     -119.0635459369 steps=   64 RMS= 0.76780E-02                               t=     3687.2
guidesymcheck> mean and sd:         0.5148281845        0.4651198291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3556269495        2.9738200199       -3.4058323256
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61137 E=    -118.802366973179     steps=   96 RMS= 0.65212E-02 Markov E=    -120.463184312632     t=     3687.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61138 E=    -120.585240425336     steps=   81 RMS= 0.66306E-02 Markov E=    -120.463184312632     t=     3687.3
guidesymopt> initial guidesym value for identity orientation=    -20.17758072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59670260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08069937     iterations=     9 aa      1.05866        -1.35559         1.19088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03779136     iterations=     9 aa     0.422263        -2.58090        0.729007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42816829     iterations=    16 aa     0.693103        -2.09401         1.67343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31750475     iterations=    13 aa     0.231092       -0.412105        0.608842    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73066676     iterations=    16 aa      2.33989        -1.17532        -1.61036    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73066676     iterations=    17 aa    -0.110979        -1.13122        0.772387    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24473185     iterations=     7 aa    -0.828616       -0.290072         2.37867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39957474     iterations=     9 aa     -1.34257       -0.264694         2.12463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02229428     iterations=     7 aa      1.86533        0.478661         1.73257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16069909     iterations=    11 aa     -1.59373       -0.148743       -0.145160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52719720     iterations=     8 aa    -0.602227        0.752166       -0.489937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13676522     iterations=     9 aa     -2.01143        -1.46876        -1.23249    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73066676     iterations=     9 aa     -1.28387       -0.702761E-01    -1.73993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02229428     iterations=     9 aa      1.68177       -0.328285         1.11221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42033635     iterations=    17 aa     0.373763         1.03373        0.781564    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73066676     iterations=    10 aa      2.37728       -0.647310        -1.46578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03779136     iterations=     9 aa     -2.62347        0.437943       -0.804903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36776016     iterations=    12 aa      1.66750       -0.285454       -0.732335E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36776016     iterations=    10 aa     0.378132         2.06525        -2.36992    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42033635     iterations=     6 aa     0.688964        0.817167        0.144963    
guidesymopt> BEST orientation guidesym value     -20.73066676     for aa    -0.1109786008        -1.131219613        0.7723865932     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5852404     RMS=    0.6630619883E-02
guidesymcheck> mean and sd:         0.5853226280        0.6693478799 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.8651647042        2.8651647042       -3.3061678706
      12        3.4823587499        3.4823587499       -3.8093321831
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61139 E=     -119.0820388653 steps=   74 RMS= 0.79708E-02                               t=     3687.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61140 E=     -120.2931176904 steps=  161 RMS= 0.63247E-02                               t=     3687.4
guidesymcheck> mean and sd:         0.5118020770        0.4872481292 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0675285828        5.5498873326       -3.6637961342
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61141 E=    -120.222970579150     steps=  107 RMS= 0.72643E-02 Markov E=    -120.585240425336     t=     3687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61142 E=    -120.030078180751     steps=   66 RMS= 0.64438E-02 Markov E=    -120.585240425336     t=     3687.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61143 E=    -120.482667888339     steps=   78 RMS= 0.78732E-02 Markov E=    -120.585240425336     t=     3687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61144 E=    -119.868151590646     steps=   95 RMS= 0.64477E-02 Markov E=    -120.585240425336     t=     3687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61145 E=    -120.623762972527     steps=   92 RMS= 0.77619E-02 Markov E=    -120.585240425336     t=     3687.7
guidesymopt> initial guidesym value for identity orientation=    -20.19018413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43343275    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58338849     iterations=    19 aa     -2.25880       -0.659906         1.17041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55828134     iterations=    14 aa    -0.181933        -1.10894         1.20674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28214361     iterations=    19 aa     -2.76807        -1.44511       -0.984469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22331465     iterations=    18 aa      2.15207       -0.340898         2.15634    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73350169     iterations=    19 aa      2.28702        -1.38701        -1.66940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43343275     iterations=    22 aa     0.619955        -3.22714       -0.110397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37193347     iterations=    15 aa     0.591740       -0.909890E-01     2.25202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55828134     iterations=     9 aa     -1.17714        0.631629        -2.17966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07147745     iterations=     9 aa    -0.380178        0.349874       -0.801856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22331465     iterations=    13 aa      2.07595        0.869891E-01    -2.07447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28310372     iterations=    10 aa     -1.38469         1.63600        -1.68124    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67333149     iterations=     6 aa     0.929134        0.811907         2.82731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40858181     iterations=     8 aa     0.886235        0.558409       -0.401173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08589229     iterations=    11 aa      1.08371        0.629908        -2.29663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40858181     iterations=    11 aa     0.295556        -2.28209         1.04487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07147745     iterations=     6 aa      2.08640         1.91795        0.640785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43343275     iterations=     9 aa     -2.78118         1.36356        0.244143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98898631     iterations=     9 aa      1.31144        0.321136        -2.11508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22331465     iterations=    15 aa    -0.305310        -1.55179       -0.142779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68992125     iterations=    12 aa      2.28026        0.697536        0.981477    
guidesymopt> BEST orientation guidesym value     -20.73350169     for aa      2.287022111        -1.387007762        -1.669401942     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6237630     RMS=    0.7761900965E-02
guidesymcheck> mean and sd:         0.4870063962        0.4346018550 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.8879176586        1.8879176586       -3.7404407950
       6        1.9098942659        1.9098942659       -3.3697472571
guidesymcheck> suggest replacing atom        6 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61146 E=     -119.8839672561 steps=  101 RMS= 0.75246E-02                               t=     3687.8
guidesymcheck> suggest replacing atom       12 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61147 E=     -119.3325136611 steps=   76 RMS= 0.64251E-02                               t=     3687.8
guidesymcheck> mean and sd:         0.5688964357        0.6369784302 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        2.9357394341        4.3428806511       -3.6164124585
      12        3.2821344857        5.1700521444       -2.4514418995
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61148 E=     -119.2498294787 steps=   88 RMS= 0.72670E-02                               t=     3687.9
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61149 E=     -120.2025800832 steps=   99 RMS= 0.69293E-02                               t=     3687.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61150 E=    -120.413721614470     steps=   61 RMS= 0.65573E-02 Markov E=    -120.623762972527     t=     3688.0
guidesymopt> initial guidesym value for identity orientation=    -20.21909902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61142238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81627315     iterations=    14 aa     -1.11312       -0.334040        -1.20378    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82346186     iterations=    10 aa      1.89599        -1.04212        0.834856E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36899375     iterations=    14 aa     0.203074         1.36082       -0.681861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28952434     iterations=     8 aa      1.05981        0.652053        -2.12879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50099826     iterations=     9 aa      2.01152        -1.82509         1.27519    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82346186     iterations=    28 aa      1.08378        -1.93282       -0.550249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20340996     iterations=     8 aa      1.78437         1.86052        0.654980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55312660     iterations=    15 aa     0.837827E-01   -0.303870        -1.73140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32776107     iterations=    14 aa      1.56060         1.17191        0.754336    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82346186     iterations=    18 aa    -0.811031        0.548908       -0.366480E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81627315     iterations=     7 aa    -0.790083       -0.751531       -0.367372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28913394     iterations=    16 aa    -0.255033         1.37798        0.847854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81627315     iterations=    12 aa     0.237578         2.10125        0.603007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59133070     iterations=    17 aa      1.24467       -0.201386        -1.67497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71877918     iterations=     5 aa    -0.625114       -0.670356       -0.289143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58385114     iterations=    21 aa      1.46649       -0.519435       -0.574199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53489440     iterations=     7 aa    -0.599698E-02   -0.166729        0.800837    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82346186     iterations=    11 aa    -0.852489        -1.14175         2.66790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58385114     iterations=     7 aa     -1.22325        -1.25345         1.17592    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82346186     iterations=    15 aa     -1.03256       -0.620189E-02     1.06355    
guidesymopt> BEST orientation guidesym value     -20.82346186     for aa      1.083778372        -1.932822040       -0.5502487675     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4137216     RMS=    0.6557266678E-02
guidesymcheck> mean and sd:         0.4619215100        0.3220612868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4781631911        1.4781631911       -2.9855167752
guidesymcheck> mean and sd:         0.4747969345        0.3291123763 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61151 E=    -119.515814602036     steps=  126 RMS= 0.66417E-02 Markov E=    -120.413721614470     t=     3688.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61152 E=    -120.570230065442     steps=  117 RMS= 0.69598E-02 Markov E=    -120.413721614470     t=     3688.2
guidesymopt> initial guidesym value for identity orientation=    -20.22634362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82147884    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82147884     iterations=     9 aa     -2.12086       -0.767109       -0.202792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72303198     iterations=    10 aa      2.31393        0.306559         1.26213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31395962     iterations=     8 aa    -0.903851        -1.71055        -1.06866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50408105     iterations=     8 aa    -0.255688        0.652079E-01    -2.35272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77575353     iterations=    18 aa      1.07919       -0.403309        -1.93314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77575353     iterations=     7 aa      1.65958        -2.18236         1.42585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46170770     iterations=     9 aa      1.40767        -2.33428        0.937515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61002025     iterations=     7 aa    -0.645887        -1.35240       -0.664294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39884583     iterations=    15 aa     0.324096       -0.456736        0.658870    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83439049     iterations=    11 aa    -0.420729       -0.794477        0.212363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63869238     iterations=    14 aa      1.06947         2.01529        -1.17494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82545247     iterations=    11 aa     0.164143         3.40369         1.19653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68219342     iterations=    13 aa     0.829418         1.01908         2.07037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31492531     iterations=     7 aa     -1.44277        -2.45126       -0.266399E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63869238     iterations=    16 aa     0.149873         2.11472       -0.712314    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83211640     iterations=     9 aa      1.07279         2.40658        -1.00517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63466602     iterations=    11 aa     -1.13904         1.40359        -1.19317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61420399     iterations=     8 aa     0.526748        -1.95637        -1.04076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77575353     iterations=    14 aa    -0.204967E-01     1.08758         1.61485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47030376     iterations=    14 aa     0.657640        -1.75314        0.930017    
guidesymopt> BEST orientation guidesym value     -20.83439049     for aa    -0.4207292534       -0.7944765957        0.2123628671     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5702301     RMS=    0.6959784292E-02
guidesymcheck> mean and sd:         0.4923465941        0.4078935663 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.7438766097        1.7438766097       -3.1902396690
      22        1.7635767666        1.7635767666       -3.1423559290
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61153 E=     -120.0979726181 steps=   73 RMS= 0.51338E-02                               t=     3688.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61154 E=     -119.8115651680 steps=   77 RMS= 0.77057E-02                               t=     3688.3
guidesymcheck> mean and sd:         0.5217943458        0.4660939686 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61155 E=    -118.844046233153     steps=   85 RMS= 0.73946E-02 Markov E=    -120.570230065442     t=     3688.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61156 E=    -120.376218111181     steps=  146 RMS= 0.60120E-02 Markov E=    -120.570230065442     t=     3688.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61157 E=    -120.333044826144     steps=  109 RMS= 0.67890E-02 Markov E=    -120.570230065442     t=     3688.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61158 E=    -120.556741426262     steps=   83 RMS= 0.58869E-02 Markov E=    -120.570230065442     t=     3688.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.29169924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56094730    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97676763     iterations=    12 aa     -1.05139       -0.282770        -1.13902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57182405     iterations=    13 aa     -1.50217         1.15338         1.37206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66191013     iterations=    10 aa    -0.667895        -1.17014        -2.17763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76339410     iterations=     9 aa    -0.181080        -1.44417        -2.47153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76339410     iterations=     9 aa     0.200582        -1.27572        -2.01011    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29277624     iterations=    14 aa    -0.732449         1.57168        0.986017E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53977204     iterations=     9 aa      1.09334         1.04376        -2.45998    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97676763     iterations=    10 aa     -2.39128         1.52830         1.58445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59310903     iterations=    11 aa     -2.81644        0.572620        0.102583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68812489     iterations=    11 aa     0.726739         1.76199         1.92406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52561085     iterations=     9 aa     -1.07147         2.23624       -0.577380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52561085     iterations=     7 aa     0.729853        0.588440         2.19952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62128411     iterations=     7 aa     -1.97681       -0.849928         1.43152    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92713672     iterations=    14 aa      1.57963        -1.54536       -0.184898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57592495     iterations=    10 aa      1.75343         2.35162       -0.255099E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56094730     iterations=    12 aa     0.973837E-01   -0.125841       -0.465052    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62128411     iterations=     8 aa     -2.00460       -0.520004         1.25392    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97676763     iterations=    10 aa     0.825384        -1.08515         2.35695    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90639196     iterations=     9 aa     -2.32404        0.615614        0.571912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53977204     iterations=     9 aa      2.31257        0.258559         1.23961    
guidesymopt> BEST orientation guidesym value     -20.97676763     for aa     -1.051387212       -0.2827695587        -1.139018901     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5567414     RMS=    0.5886918030E-02
guidesymcheck> mean and sd:         0.4999278392        0.4251622805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.3428669280        2.3428669280       -3.3913760741
guidesymcheck> mean and sd:         0.4797488704        0.3935211188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.1815478288        3.4587244220       -3.4844370179
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61159 E=    -120.893986259046     steps=   78 RMS= 0.66216E-02 Markov E=    -120.556741426262     t=     3688.6
guidesymopt> initial guidesym value for identity orientation=    -20.36927577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41822324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85973249     iterations=    13 aa     0.430945        -1.28801         1.72512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54175566     iterations=    12 aa      1.35658        0.132060        -2.38232    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93353548     iterations=    17 aa     0.628155        -2.22208       -0.775017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38455274     iterations=    15 aa     -1.04634        -1.12858        0.132626    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72752658     iterations=     9 aa     0.345424        -2.00209        -2.17987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28093773     iterations=    11 aa    -0.327528        0.937481        0.281016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72752658     iterations=     8 aa      1.19528         1.04594         1.04900    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96766856     iterations=    12 aa     -2.08311        -1.98746         1.23438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77405766     iterations=     9 aa      1.11439       -0.373737        -2.02518    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89821877     iterations=    14 aa     0.604029       -0.921813         2.33387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72752658     iterations=    11 aa     0.616175         1.70437         1.79629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36132153     iterations=    14 aa     0.348505        -2.80126       -0.780891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39790840     iterations=    11 aa    -0.290320E-02   -0.127422        0.634579    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28906406     iterations=    17 aa     -2.45704       -0.813579       -0.220178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77405766     iterations=    16 aa    -0.476247E-01     1.06939         1.50491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85973249     iterations=    14 aa    -0.404562        -1.11358        0.568614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77405766     iterations=    12 aa    -0.763578        -2.08642        0.480239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69822112     iterations=    10 aa     -1.72903         1.01948        0.387263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44348823     iterations=    23 aa     0.176785         1.96264        -1.38103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39623231     iterations=    11 aa     -1.43496        -1.42917        -1.51113    
guidesymopt> BEST orientation guidesym value     -20.96766856     for aa     -2.083105603        -1.987462592         1.234379280     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8939863     RMS=    0.6621593194E-02
guidesymcheck> mean and sd:         0.4672490267        0.3934113562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.3603435829        2.3603435829       -3.7955758586
guidesymcheck> mean and sd:         0.4641862880        0.3725313811 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.3603435829        4.7206871658       -3.7955758586
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61160 E=    -120.047923647186     steps=   74 RMS= 0.79166E-02 Markov E=    -120.893986259046     t=     3688.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61161 E=    -119.685282161865     steps=   72 RMS= 0.72783E-02 Markov E=    -120.893986259046     t=     3688.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61162 E=    -120.518392397402     steps=  121 RMS= 0.69728E-02 Markov E=    -120.893986259046     t=     3688.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61163 E=    -120.917121028921     steps=  114 RMS= 0.50054E-02 Markov E=    -120.893986259046     t=     3688.8
guidesymopt> initial guidesym value for identity orientation=    -20.16604915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79865636    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80666655     iterations=    12 aa     0.914087        0.354274         1.94792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91756488     iterations=    17 aa      1.29531       -0.214805        -1.84308    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91756488     iterations=    19 aa     -1.85853       -0.926885       -0.523113    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91756488     iterations=    16 aa     -2.25761        0.916277        -1.43530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36329718     iterations=    10 aa     -1.54753        0.798514E-01    0.232623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79865636     iterations=    24 aa      2.29907        0.483117        0.916905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46463167     iterations=    16 aa     0.645063         1.96259       -0.769918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82215090     iterations=    12 aa    -0.989304       -0.178315        -1.33573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61711472     iterations=    11 aa    -0.622180        -1.88294         1.69603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39197447     iterations=    12 aa     -1.65394        0.748018         2.59111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17127196     iterations=    14 aa     -2.52397         1.63172       -0.285178    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79865636     iterations=    13 aa      2.04409       -0.808834        0.299295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82215090     iterations=    14 aa    -0.670418E-01   -0.976796         1.10915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79865636     iterations=    12 aa      2.28175        0.412016E-01    0.727408    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91756488     iterations=    20 aa      1.47267        -1.98999         1.48158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91756488     iterations=     6 aa      1.28155       -0.139104        -1.74797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80666655     iterations=    11 aa     0.911480        0.207666         1.68042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74908697     iterations=     8 aa    -0.262536        0.774765        -1.03665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50965685     iterations=    10 aa    -0.656466       -0.730845       -0.720207    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91756488     iterations=    11 aa      1.20000        -2.07707         1.38568    
guidesymopt> BEST orientation guidesym value     -20.91756488     for aa      1.281550817       -0.1391035875        -1.747971223     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9171210     RMS=    0.5005354588E-02
guidesymcheck> mean and sd:         0.4777649889        0.4200268559 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.8498911073        1.8498911073       -3.3693261479
      39        1.9472215680        1.9472215680       -3.7705211191
guidesymcheck> suggest replacing atom       39 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61164 E=     -120.5011953673 steps=   72 RMS= 0.67958E-02                               t=     3688.9
guidesymcheck> suggest replacing atom       40 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61165 E=     -119.7564152361 steps=  135 RMS= 0.54097E-02                               t=     3689.0
guidesymcheck> mean and sd:         0.4704240047        0.3828813708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0507021064        3.9005932137       -3.2133844101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61166 E=    -120.001909320062     steps=   89 RMS= 0.76287E-02 Markov E=    -120.917121028921     t=     3689.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61167 E=    -120.438574564563     steps=  144 RMS= 0.68078E-02 Markov E=    -120.917121028921     t=     3689.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61168 E=    -118.550519687563     steps=  101 RMS= 0.68574E-02 Markov E=    -120.917121028921     t=     3689.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61169 E=    -120.858012887415     steps=   67 RMS= 0.65483E-02 Markov E=    -120.917121028921     t=     3689.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61170 E=    -120.916432169907     steps=   62 RMS= 0.71689E-02 Markov E=    -120.917121028921     t=     3689.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61171 E=    -120.038431071428     steps=  106 RMS= 0.72274E-02 Markov E=    -120.916432169907     t=     3689.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61172 E=    -120.889628862039     steps=   64 RMS= 0.57862E-02 Markov E=    -120.916432169907     t=     3689.3
guidesymopt> initial guidesym value for identity orientation=    -20.13077277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83214466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48446578     iterations=    16 aa      1.56060         1.53030       -0.511472    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92038730     iterations=    14 aa    -0.563718        -2.00588        0.519808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21713414     iterations=    14 aa     0.683989E-01   -0.290171E-01    -1.44937    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92038730     iterations=    13 aa     0.448023         1.01768        0.500029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21713414     iterations=    13 aa     0.412063E-01    0.601835E-01     1.29281    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92038730     iterations=    12 aa      1.30823       -0.680527        -2.35357    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84539872     iterations=    19 aa     -2.75666         1.10227         1.61413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32750725     iterations=     7 aa     -1.69670       -0.129200         2.13215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37639699     iterations=     9 aa     0.170168        -2.04216        -1.82819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83214466     iterations=    20 aa     0.779423        -2.11629       -0.613539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53580534     iterations=    16 aa      1.35728        0.719796        0.645803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43340430     iterations=     8 aa     0.182099         1.49774         1.14846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75757091     iterations=    14 aa     0.264413        -1.11727        -1.43766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37639699     iterations=    17 aa      1.60466        0.603141        0.860047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30495482     iterations=    11 aa     0.675113        -1.72081       -0.230813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85160169     iterations=    10 aa      1.40664         1.68137       -0.420964E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37639699     iterations=     6 aa    -0.792468         1.46730        -1.36405    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92038730     iterations=    25 aa     -1.12807         3.03695        -1.71989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85160169     iterations=     9 aa    -0.561625       -0.766004        0.492262E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83214466     iterations=    15 aa     0.733566         1.15598        -2.62986    
guidesymopt> BEST orientation guidesym value     -20.92038730     for aa    -0.5637184548        -2.005877461        0.5198077094     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8896289     RMS=    0.5786167627E-02
guidesymcheck> mean and sd:         0.4775834149        0.3847333702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9870858125        1.9870858125       -3.3327779406
guidesymcheck> mean and sd:         0.4819128424        0.4120422798 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.8072667950        3.3243771415       -3.7970266427
      40        1.9582659452        3.9453517576       -3.3327779406
guidesymcheck> suggest replacing atom       40 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61173 E=     -119.8968343144 steps=  129 RMS= 0.75338E-02                               t=     3689.5
guidesymcheck> suggest replacing atom       39 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61174 E=     -120.1838565102 steps=   66 RMS= 0.76486E-02                               t=     3689.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61175 E=    -119.998507627932     steps=   88 RMS= 0.71942E-02 Markov E=    -120.889628862039     t=     3689.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61176 E=    -120.531937691974     steps=   99 RMS= 0.77020E-02 Markov E=    -120.889628862039     t=     3689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61177 E=    -119.662525467857     steps=   62 RMS= 0.78068E-02 Markov E=    -120.889628862039     t=     3689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61178 E=    -119.888828749400     steps=   89 RMS= 0.58829E-02 Markov E=    -120.889628862039     t=     3689.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61179 E=    -120.917080759101     steps=   83 RMS= 0.37518E-02 Markov E=    -120.889628862039     t=     3689.7
guidesymopt> initial guidesym value for identity orientation=    -20.14490057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25120349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20334631     iterations=    14 aa     0.571455E-03    0.667483E-01     1.00923    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75626931     iterations=    12 aa    -0.664075        -1.02483        -2.77169    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70934737     iterations=    12 aa      1.06168       -0.131600        0.725935    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75626931     iterations=    20 aa    -0.774535         2.26402       -0.598133    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94915570     iterations=    14 aa     0.918284        0.619480       -0.512797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75626931     iterations=    12 aa    -0.494762         2.37875       -0.711842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10542442     iterations=     9 aa      1.72872        -1.52513        0.642322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33388399     iterations=    12 aa      3.08626       -0.306623        0.613618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25120349     iterations=     9 aa      1.64433       -0.404696        0.965816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32500643     iterations=    16 aa     -2.83800       -0.142425        0.797144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20334631     iterations=    16 aa     0.470977E-01    0.446694E-01   -0.596787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36385029     iterations=    10 aa     -1.04483         1.31169        -1.13777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75626931     iterations=     8 aa     0.350684         2.54467       -0.991520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66288188     iterations=     7 aa      2.11059         1.46444         1.46133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33388399     iterations=    11 aa    -0.196118        0.369922         1.25862    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94915570     iterations=    11 aa      1.19352        0.126796        -1.37692    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67845459     iterations=    15 aa    -0.999245       -0.199245         1.48743    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20334631     iterations=     8 aa      3.16985        0.179879        0.854995E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22452611     iterations=     9 aa    -0.208191E-01   -0.496623         1.68714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46168749     iterations=    10 aa     -1.07721       -0.930866        -1.91030    
guidesymopt> BEST orientation guidesym value     -20.94915570     for aa     0.9182837796        0.6194803530       -0.5127972605     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9170808     RMS=    0.3751798503E-02
guidesymcheck> mean and sd:         0.4383703827        0.3514381837 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4584927302        0.3757091013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8777907944        2.1172418208       -3.3665227076
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61180 E=    -120.935636983477     steps=   61 RMS= 0.55846E-02 Markov E=    -120.917080759101     t=     3689.8
guidesymopt> initial guidesym value for identity orientation=    -20.02118035    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71321400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84588102     iterations=    16 aa     -1.28980        0.250006        -2.07613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78902256     iterations=    17 aa      2.22321       -0.292346        0.611643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03371962     iterations=    13 aa     -1.98201       -0.130652        -1.82819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18820123     iterations=     5 aa     0.690202E-01    0.719318E-01   -0.363150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29211306     iterations=    18 aa    -0.171747        -1.59549         2.13831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78098571     iterations=     7 aa    -0.110821         1.24242         1.44580    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84588102     iterations=    26 aa     0.153075         2.14279        0.621578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35966779     iterations=     6 aa      1.48445       -0.171601       -0.286446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18820123     iterations=     8 aa    -0.597569E-01    0.106457         2.18689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78902256     iterations=     7 aa     0.237309         1.15016        -1.99008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78098571     iterations=    12 aa    -0.461301         1.26773         1.88701    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84588102     iterations=    10 aa     -1.69721         1.86687         1.42813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13121162     iterations=     9 aa     -1.57871         2.12471       -0.290386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71321400     iterations=    13 aa      1.43563         2.28794        -1.58369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10528667     iterations=    10 aa    -0.743231        0.622737         1.20273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42080424     iterations=     8 aa     -1.98245       -0.892912       -0.701680E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78902256     iterations=    14 aa     0.696744         3.14085         1.51527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71321400     iterations=    22 aa     -2.09133        0.343337        0.493092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08682389     iterations=     6 aa     -1.69170        0.146921        0.476436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78902256     iterations=    19 aa      1.30965         1.04352        -3.11046    
guidesymopt> BEST orientation guidesym value     -20.84588102     for aa     0.1530752060         2.142792703        0.6215784442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9356370     RMS=    0.5584573633E-02
guidesymcheck> mean and sd:         0.4715168410        0.3926029151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7609377903        1.7609377903       -3.8853903699
guidesymcheck> mean and sd:         0.4958217665        0.4431107896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.9479502517        2.9644465616       -3.7986918916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61181 E=    -120.437527423823     steps=   88 RMS= 0.66152E-02 Markov E=    -120.935636983477     t=     3689.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61182 E=    -120.935451035434     steps=   56 RMS= 0.66627E-02 Markov E=    -120.935636983477     t=     3689.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61183 E=    -120.450183019076     steps=   50 RMS= 0.60748E-02 Markov E=    -120.935451035434     t=     3689.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61184 E=    -120.459938840456     steps=   89 RMS= 0.74661E-02 Markov E=    -120.935451035434     t=     3690.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61185 E=    -121.103537962441     steps=  110 RMS= 0.79861E-02 Markov E=    -120.935451035434     t=     3690.1
guidesymopt> initial guidesym value for identity orientation=    -19.98560678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43007090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12835390     iterations=    10 aa    -0.327520        -1.39434       -0.812584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18454817     iterations=    10 aa     -2.08643        -1.16593        -1.82914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95291141     iterations=    11 aa     0.465950        0.514731         2.67527    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51290809     iterations=    15 aa     -1.15892        -1.08512        -2.71718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24631510     iterations=    12 aa    -0.640612        -1.21931        0.699989    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62808577     iterations=    12 aa     -1.06223       -0.794440         2.39816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15910031     iterations=    11 aa    -0.965596        -1.54734         1.87969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51290809     iterations=     6 aa     -2.24292       -0.118035E-01    0.958550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12835390     iterations=    12 aa      2.19472        0.797064        -1.92643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20185601     iterations=    20 aa      1.40082        0.676123        0.585978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04816125     iterations=     7 aa    -0.964817         1.09409        -1.64811    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62808577     iterations=     9 aa     -1.03116        0.135249         1.04167    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21832516     iterations=    13 aa     0.877809E-01     1.50163         1.36789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47248980     iterations=     9 aa     -2.25376        0.565231        -1.30057    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62808577     iterations=     9 aa     -1.01969       -0.962173         2.58531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99147516     iterations=    10 aa     -2.24967         1.85467       -0.594700    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99147516     iterations=     8 aa     -1.94722        -1.89821        0.169271    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66907165     iterations=    18 aa     -1.33493        0.638705        -2.51378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51290809     iterations=    15 aa     -1.84869        -2.09810         1.62686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20185601     iterations=     9 aa     -1.03663        -1.46088         1.31258    
guidesymopt> BEST orientation guidesym value     -20.66907165     for aa     -1.334929866        0.6387054105        -2.513782467     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1035380     RMS=    0.7986054034E-02
guidesymcheck> mean and sd:         0.5172924489        0.4445730344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0294471583        2.0294471583       -3.6892211554
guidesymcheck> mean and sd:         0.4983846097        0.4488553066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.5582143314        4.5876614897       -3.6892211554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61186 E=    -120.366561534390     steps=   63 RMS= 0.58515E-02 Markov E=    -121.103537962441     t=     3690.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61187 E=    -120.900240069551     steps=   66 RMS= 0.59660E-02 Markov E=    -121.103537962441     t=     3690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61188 E=    -120.810099591526     steps=   77 RMS= 0.74701E-02 Markov E=    -121.103537962441     t=     3690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61189 E=    -121.137029703034     steps=   71 RMS= 0.74925E-02 Markov E=    -121.103537962441     t=     3690.3
guidesymopt> initial guidesym value for identity orientation=    -20.06130591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55506525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14648379     iterations=    13 aa    -0.664830        0.179641        0.654669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38452050     iterations=     7 aa     0.986950        0.470899E-01   -0.855059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38452050     iterations=     8 aa    -0.597514        -2.25615        0.866365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02517317     iterations=     8 aa    -0.427496        0.153139        -2.72597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40577238     iterations=    15 aa     0.785897         2.23812        -1.24873    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55506525     iterations=    14 aa    -0.908858        -1.82058        0.307158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97019596     iterations=    18 aa    -0.836317        -2.53692       -0.807762E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37837790     iterations=     7 aa    -0.570817       -0.613502       -0.869012E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.55784975     iterations=    12 aa     -2.23284       -0.779530       -0.614770    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55784975     iterations=    31 aa      1.05422       -0.302249        -2.25315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90360710     iterations=     7 aa     0.820252E-01     1.55835        0.180984    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02726092     iterations=    12 aa     -1.06889        0.653634       -0.321280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22950545     iterations=    13 aa     -1.62891        0.200747E-01     1.64704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23615509     iterations=     9 aa     0.324560       -0.793348         1.50156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16208514     iterations=     8 aa    -0.839225        -1.70456        0.891737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04460023     iterations=     8 aa    -0.905638         1.70032        -1.69591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38724349     iterations=    12 aa     -2.01572        -1.26727         1.30602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17528498     iterations=     9 aa     -1.76889       -0.351897       -0.704891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18567878     iterations=    17 aa     -2.32037       -0.469946         1.96758    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89225779     iterations=    12 aa    -0.462878        0.603889        -2.12906    
guidesymopt> BEST orientation guidesym value     -20.55784975     for aa      1.054220936       -0.3022488938        -2.253154972     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1370297     RMS=    0.7492466298E-02
guidesymcheck> mean and sd:         0.4800388111        0.3333375537 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5278881442        0.4098678376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.8277062271        2.2527489770       -3.8764417008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61190 E=    -119.750222064289     steps=   93 RMS= 0.74350E-02 Markov E=    -121.137029703034     t=     3690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61191 E=    -120.416280979713     steps=   82 RMS= 0.67254E-02 Markov E=    -121.137029703034     t=     3690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61192 E=    -119.910600873852     steps=   94 RMS= 0.57002E-02 Markov E=    -121.137029703034     t=     3690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61193 E=    -120.736393877252     steps=  147 RMS= 0.65088E-02 Markov E=    -121.137029703034     t=     3690.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61194 E=    -121.168665827933     steps=   79 RMS= 0.70284E-02 Markov E=    -121.137029703034     t=     3690.6
guidesymopt> initial guidesym value for identity orientation=    -19.98955396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44658716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46404584     iterations=    10 aa     0.168269        -1.07038        -1.05938    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44658716     iterations=    31 aa      1.20646        0.157085        -1.30485    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22752832     iterations=     8 aa     0.592187         1.30774        -1.34321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09717260     iterations=    12 aa      1.60327        0.752130        0.713610    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19946567     iterations=    16 aa     0.835631        0.645777         2.43910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84677762     iterations=     9 aa    -0.982914         1.48734       -0.877916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23053681     iterations=    13 aa     -2.68020         1.67279       -0.195380    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46404584     iterations=    11 aa     -1.67396         1.30210        0.201782    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97634297     iterations=     8 aa     0.760270        0.710021        -1.93504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12707176     iterations=     8 aa     -1.81296        0.149406         1.13419    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66346322     iterations=    16 aa     0.812693        -2.07212       -0.566750    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97634297     iterations=     8 aa     0.111044        -2.27520       -0.186359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31992134     iterations=    10 aa     0.959768E-01   -0.933710         1.57854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44658716     iterations=    12 aa     0.132645         1.17346         1.05255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23053681     iterations=     7 aa    -0.137831        0.100249         2.61397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46404584     iterations=    13 aa      1.19694        0.700974         2.40420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09717260     iterations=    18 aa     -1.37007       -0.492415        0.644376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31992134     iterations=    16 aa      2.30413        0.590208       -0.577856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31992134     iterations=    11 aa     0.879138         2.16071        0.360486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56131480     iterations=     9 aa      1.06152       -0.676737        -2.74535    
guidesymopt> BEST orientation guidesym value     -20.66346322     for aa     0.8126931893        -2.072124661       -0.5667497762     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1686658     RMS=    0.7028434972E-02
guidesymcheck> mean and sd:         0.4651042224        0.3988314718 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7938939428        1.7938939428       -3.8070641371
      11        2.2748147968        2.2748147968       -3.4998592899
guidesymcheck> suggest replacing atom       11 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61195 E=     -119.9673379467 steps=   58 RMS= 0.58238E-02                               t=     3690.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61196 E=     -120.3871948556 steps=   64 RMS= 0.78396E-02                               t=     3690.7
guidesymcheck> mean and sd:         0.4618045479        0.3438227350 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61197 E=    -120.570249519268     steps=   96 RMS= 0.65349E-02 Markov E=    -121.168665827933     t=     3690.7
guidesymopt> initial guidesym value for identity orientation=    -19.81994411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16156963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94856479     iterations=     8 aa      1.69209         1.26799        -1.62011    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38686866     iterations=    14 aa     -1.25994         1.05454         2.59994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94856479     iterations=     8 aa    -0.147887        -1.39939       -0.612520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83661824     iterations=     6 aa      1.40274        -1.82842        0.431939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02487557     iterations=    11 aa      1.76570       -0.947232        0.669447    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42546522     iterations=    11 aa    -0.720489        -1.41010         3.04229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76609511     iterations=     6 aa    -0.446638       -0.220644        -2.27409    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60864690     iterations=    10 aa      1.03124         1.91471        0.722335E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42546522     iterations=    14 aa      2.29166        0.621916E-01    0.723503    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60864690     iterations=    13 aa     0.563203        -1.01505         1.93104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72331538     iterations=     8 aa     0.520535       -0.354020        -2.28651    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60864690     iterations=     8 aa      1.10616       -0.841220         2.63294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16156963     iterations=    11 aa      1.99700         1.09560       -0.233440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42546522     iterations=    10 aa      2.15474       -0.556454        0.425878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14515377     iterations=    15 aa     -1.42379        0.180382        -1.92100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38686866     iterations=    11 aa     -2.24460         1.03291        -1.52037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01503614     iterations=    14 aa     -1.03875       -0.772913        0.468953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94856479     iterations=    10 aa      1.04930       -0.989640        0.917103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01503614     iterations=     6 aa     -1.06865       -0.723409        0.392533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93126357     iterations=    14 aa    -0.485947       -0.404496       -0.645403    
guidesymopt> BEST orientation guidesym value     -20.60864690     for aa     0.5632032190        -1.015047701         1.931043558     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5702495     RMS=    0.6534851380E-02
guidesymcheck> mean and sd:         0.4549370642        0.3530430480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4595512145        0.3478482241 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61198 E=    -120.573957172472     steps=   94 RMS= 0.63155E-02 Markov E=    -120.570249519268     t=     3690.8
guidesymopt> initial guidesym value for identity orientation=    -19.97785825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30598960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06732608     iterations=    10 aa      3.05356       -0.800383        0.188764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03812162     iterations=     6 aa     -2.38749         1.75815        -1.03904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91359809     iterations=    11 aa      1.73286        -1.08641         1.21003    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56538276     iterations=    10 aa     0.220640E-01    -2.11247        0.741802    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56538276     iterations=    14 aa     -2.24215       -0.806256E-01    -1.13195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51665889     iterations=    10 aa      2.29546        0.286280        0.644313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51665889     iterations=     9 aa      1.92810         1.69650         1.17338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70154845     iterations=     8 aa     -1.90688        -2.00299       -0.641772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03921387     iterations=     9 aa     -1.04979        -1.33867        -1.43574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20867062     iterations=    11 aa      1.02685         1.47206         1.12069    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90229621     iterations=     9 aa     0.802173        -1.06640        -1.42704    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88210868     iterations=    12 aa    -0.276959        0.402213       -0.436855    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02339173     iterations=    30 aa     -1.28031         1.14480        -2.26985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72714198     iterations=     7 aa    -0.368472         2.75991         1.49181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91939111     iterations=     8 aa    -0.322491         1.25890        0.719141    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79330057     iterations=    16 aa     -1.14565        0.911959E-01    -1.94524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20867062     iterations=    16 aa      1.65288       -0.454288       -0.714598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30598960     iterations=    13 aa     0.346972        -1.05808        -1.19297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99735604     iterations=     8 aa      1.35075         1.80305         1.49069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49185026     iterations=    17 aa      1.17365        -1.87238       -0.431230    
guidesymopt> BEST orientation guidesym value     -20.79330057     for aa     -1.145647100        0.9119590486E-01    -1.945240209     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5739572     RMS=    0.6315523952E-02
guidesymcheck> mean and sd:         0.4728744230        0.4041422023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.0132189858        2.0132189858       -3.6302680152
guidesymcheck> mean and sd:         0.4704042910        0.4308521508 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4382473250        4.4514663108       -3.6302680152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61199 E=    -120.118361187970     steps=   91 RMS= 0.73995E-02 Markov E=    -120.573957172472     t=     3690.9
guidesymopt> initial guidesym value for identity orientation=    -19.42727418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55446446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92411138     iterations=     8 aa      1.69865         1.22621         1.28022    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55888269     iterations=    13 aa     -1.13620        -1.12292        -2.92950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75476256     iterations=     5 aa      1.39582         1.16158       -0.434715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83426350     iterations=    20 aa    -0.127705        0.605218         1.80980    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55888269     iterations=     8 aa      1.05534       -0.548174E-01     1.14618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37605762     iterations=    13 aa      1.47084         1.66272       -0.931694E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37605762     iterations=     8 aa      1.11498         1.92110        0.125593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82664231     iterations=     9 aa      1.48840        0.545786       -0.631918    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37605762     iterations=    22 aa    -0.598293       -0.703986       -0.119958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37605762     iterations=    15 aa    -0.211970       -0.924622        0.767787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84402323     iterations=     9 aa     0.843392         1.27539        0.614579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37605762     iterations=    11 aa      2.09594        0.899049       -0.569463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37605762     iterations=    13 aa      1.99839        -2.20969        -1.45385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37605762     iterations=    21 aa     0.296311         2.25736        0.552197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04819987     iterations=    16 aa     -1.51195         1.13723        0.817727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19607513     iterations=    11 aa    -0.962244        0.440743        0.464654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30021597     iterations=    11 aa    -0.792176E-01     1.11720        -1.91604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04819987     iterations=    29 aa     -1.25685        -1.07309        -1.97036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30021597     iterations=    10 aa     0.920609        -2.12860       -0.766942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84402323     iterations=     9 aa      1.28395        -1.63580        -2.23244    
guidesymopt> BEST orientation guidesym value     -20.55888269     for aa     -1.136203887        -1.122922232        -2.929498362     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1183612     RMS=    0.7399526341E-02
guidesymcheck> mean and sd:         0.4126362311        0.2669229228 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4368261093        0.3063216815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3791789445        1.8862959964       -3.4215493544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61200 E=    -120.538605112129     steps=   74 RMS= 0.66384E-02 Markov E=    -120.118361187970     t=     3691.0
guidesymopt> initial guidesym value for identity orientation=    -19.73250696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28687579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19375505     iterations=     8 aa     0.772261         1.30052        0.675562    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54756667     iterations=    17 aa     -2.37813         1.11365        -1.29472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93127443     iterations=    11 aa      2.49813         1.03975       -0.267522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54449440     iterations=    20 aa      1.05160         2.60868         1.42121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54449440     iterations=    16 aa    -0.964906       -0.577569E-01    0.838548    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54756667     iterations=    14 aa    -0.833451E-01     1.02525         1.39252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29105916     iterations=    18 aa    -0.347590        0.772362       -0.804382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19644191     iterations=    11 aa     0.244529        -2.60884        0.596582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54449440     iterations=    10 aa    -0.621239        -1.20310         2.67040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44521733     iterations=    15 aa    -0.319661       -0.864751        0.534181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28687579     iterations=    24 aa    -0.776887       -0.817446       -0.533772    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54756667     iterations=    14 aa     0.313433        0.903629        0.632463    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28687579     iterations=    12 aa    -0.845104E-01    -1.13509        0.690878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74905703     iterations=    11 aa    -0.328012         2.48138       -0.135325    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54756667     iterations=    11 aa      1.30485        -2.19101         1.21194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21132590     iterations=     7 aa     0.616846         1.74433        -1.03657    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54756667     iterations=     7 aa    -0.381917         1.04516         1.87614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16773510     iterations=     7 aa     0.444846        0.240289         1.20027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81909450     iterations=     5 aa      2.51748         1.05112        0.292290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87014052     iterations=    11 aa     -1.52516        -1.36873        0.299558    
guidesymopt> BEST orientation guidesym value     -20.54756667     for aa    -0.8334506845E-01     1.025250622         1.392516603     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5386051     RMS=    0.6638386037E-02
guidesymcheck> mean and sd:         0.4497804644        0.3115976580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5222256406        1.5222256406       -3.3625943516
guidesymcheck> mean and sd:         0.4496366337        0.3212379000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6822262730        3.2044519136       -3.3625943516
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61201 E=    -119.624776934613     steps=   94 RMS= 0.68787E-02 Markov E=    -120.538605112129     t=     3691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61202 E=    -119.507997694973     steps=   80 RMS= 0.69674E-02 Markov E=    -120.538605112129     t=     3691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61203 E=    -119.480454209772     steps=   64 RMS= 0.68254E-02 Markov E=    -120.538605112129     t=     3691.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61204 E=    -119.416260016571     steps=   95 RMS= 0.71534E-02 Markov E=    -120.538605112129     t=     3691.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61205 E=    -120.615142561399     steps=   64 RMS= 0.78105E-02 Markov E=    -120.538605112129     t=     3691.2
guidesymopt> initial guidesym value for identity orientation=    -19.72062474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99435097    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45270351     iterations=    12 aa    -0.438157        0.646336       -0.503314    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53953222     iterations=    13 aa    -0.750828        -2.59599        -1.36846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40451177     iterations=    20 aa      2.44945       -0.394167        -1.14825    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58668934     iterations=    10 aa      2.79664        -1.22460         1.45179    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59126817     iterations=    15 aa     -2.10529        0.664547        0.446455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16950737     iterations=     9 aa     -1.66532         1.12085        -1.77907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53953222     iterations=    32 aa    -0.625015        -1.22730         2.69316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13980699     iterations=    10 aa     0.172292E-01   -0.719903        -2.80516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89477126     iterations=     7 aa      1.12011        0.775793E-01   -0.807729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53953222     iterations=    12 aa    -0.970693       -0.353942         1.38773    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59126817     iterations=    25 aa     0.959168       -0.271566        0.779218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20130810     iterations=     6 aa      1.82663        0.210326         2.06886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58668934     iterations=    14 aa     -2.13524       -0.814550       -0.561641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13980699     iterations=    27 aa     -2.03666         1.78310       -0.398478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13980699     iterations=    11 aa     0.453647       -0.233549       -0.729582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40451177     iterations=    13 aa    -0.217699       -0.951173        0.722659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09578418     iterations=    13 aa     -1.90260         1.01875         2.97319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13980699     iterations=     8 aa     0.334118        0.512902         2.13808    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59126817     iterations=    18 aa    -0.334518        -1.15392        -2.08574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22948049     iterations=    11 aa     -2.47077        0.124514        0.517181    
guidesymopt> BEST orientation guidesym value     -20.59126817     for aa    -0.3345179356        -1.153920989        -2.085743251     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6151426     RMS=    0.7810505513E-02
guidesymcheck> mean and sd:         0.4667505101        0.3693118900 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9359265961        1.9359265961       -3.4178347593
guidesymcheck> mean and sd:         0.4662624808        0.3706597142 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9270316153        3.8629582114       -3.4178347593
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61206 E=    -120.662618536914     steps=  165 RMS= 0.74300E-02 Markov E=    -120.615142561399     t=     3691.4
guidesymopt> initial guidesym value for identity orientation=    -20.04062607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65708325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94027916     iterations=     9 aa    -0.107845       -0.458135       -0.658090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62329454     iterations=    11 aa      2.10799        0.852685       -0.536611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94027916     iterations=     8 aa     -2.81449        0.739723        0.640375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56285390     iterations=    31 aa     0.287389        0.894133        0.631063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42037875     iterations=    14 aa     -2.21569       -0.460727        -2.44839    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65708325     iterations=    11 aa    -0.331785E-01     2.26186       -0.918351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28939487     iterations=    26 aa      1.41933        -1.60022        -2.28140    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23332036     iterations=    11 aa      1.82393       -0.337714       -0.623649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04520825     iterations=     8 aa    -0.274986E-01   -0.252706E-01     2.89448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56285390     iterations=    15 aa     0.760657        0.544109       -0.553615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39617021     iterations=    16 aa    -0.195582         1.31213         1.64875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35916739     iterations=    11 aa    -0.935154       -0.147565         1.08636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94027916     iterations=     9 aa     0.411076       -0.313015         1.60021    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65708325     iterations=    14 aa     -2.25719       -0.796381E-01    0.908759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37815456     iterations=     8 aa    -0.419894        0.716652       -0.596267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17709550     iterations=    15 aa    -0.561387        0.715107         2.62876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28939487     iterations=    12 aa     0.938109        -1.85200         1.88732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42037875     iterations=    11 aa    -0.504177         1.57960       -0.406887E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56285390     iterations=    10 aa     0.924540        0.310925        -1.10049    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65708325     iterations=    14 aa      1.10936        0.954891         2.57304    
guidesymopt> BEST orientation guidesym value     -20.65708325     for aa      1.109362031        0.9548911569         2.573042433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6626185     RMS=    0.7429980981E-02
guidesymcheck> mean and sd:         0.4516360650        0.3538134555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9844616232        1.9844616232       -3.4337745804
guidesymcheck> mean and sd:         0.4699550909        0.3570707597 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61207 E=    -120.078582961392     steps=  172 RMS= 0.79143E-02 Markov E=    -120.662618536914     t=     3691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61208 E=    -119.553675923789     steps=  143 RMS= 0.74942E-02 Markov E=    -120.662618536914     t=     3691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61209 E=    -119.955145451022     steps=  109 RMS= 0.67038E-02 Markov E=    -120.662618536914     t=     3691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61210 E=    -118.985146364016     steps=   83 RMS= 0.56269E-02 Markov E=    -120.662618536914     t=     3691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61211 E=    -119.116114344290     steps=  137 RMS= 0.70916E-02 Markov E=    -120.662618536914     t=     3691.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61212 E=    -120.661982464626     steps=   69 RMS= 0.65157E-02 Markov E=    -120.662618536914     t=     3691.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61213 E=    -120.272599485454     steps=   94 RMS= 0.75399E-02 Markov E=    -120.661982464626     t=     3691.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61214 E=    -119.149906534228     steps=  130 RMS= 0.78204E-02 Markov E=    -120.661982464626     t=     3691.9
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61215 E=    -120.011330379000     steps=   99 RMS= 0.71269E-02 Markov E=    -120.661982464626     t=     3692.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61216 E=    -119.555365355873     steps=  104 RMS= 0.57855E-02 Markov E=    -120.661982464626     t=     3692.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61217 E=    -120.197052818987     steps=   83 RMS= 0.77787E-02 Markov E=    -120.661982464626     t=     3692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61218 E=    -120.666456501907     steps=   73 RMS= 0.78483E-02 Markov E=    -120.661982464626     t=     3692.1
guidesymopt> initial guidesym value for identity orientation=    -20.04969416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48466051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89256310     iterations=    11 aa      2.98650        -1.41207       -0.628198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22440261     iterations=    13 aa     0.583461E-01    -1.99751         1.98684    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48466051     iterations=    16 aa     0.687692       -0.760137       -0.807235E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46060330     iterations=     9 aa     0.780457        0.503733       -0.615779    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48466051     iterations=    16 aa     -2.11506        0.571332        0.662251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04312182     iterations=     8 aa     -1.36335        0.699465       -0.786111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44824404     iterations=    15 aa    -0.827586E-01   -0.971384         1.13982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44824404     iterations=    11 aa    -0.835335       -0.432162       -0.727765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28610566     iterations=    12 aa      2.02149         1.47874         1.09266    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26219522     iterations=    13 aa     0.276879        -1.45418       -0.252188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00994814     iterations=    14 aa     -1.69429        -2.35590        0.332360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22440261     iterations=    10 aa     -1.51676        0.636695        -1.02150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05714261     iterations=     8 aa     -2.09927        0.596559         1.95397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28610566     iterations=     9 aa    -0.595936        0.726655       -0.785253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46060330     iterations=    13 aa     -1.15974        -1.90685        0.130807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78201340     iterations=    19 aa     0.625343        0.590501        -1.68442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46060330     iterations=    16 aa    -0.115868        -2.31130        0.656575    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.48466051     iterations=    13 aa    -0.488485        -1.16221        -2.03368    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04312182     iterations=    13 aa     0.699088         1.89116         1.72038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21156592     iterations=    13 aa      2.01988         2.06739         1.20925    
guidesymopt> BEST orientation guidesym value     -20.48466051     for aa     0.6876924899       -0.7601368053       -0.8072345612E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6664565     RMS=    0.7848346553E-02
guidesymcheck> mean and sd:         0.4755130176        0.3611439488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8559512594        1.8559512594       -3.2937135867
guidesymcheck> mean and sd:         0.4893348533        0.3741031272 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61219 E=    -119.729495211242     steps=  154 RMS= 0.54076E-02 Markov E=    -120.666456501907     t=     3692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61220 E=    -119.683788419944     steps=  166 RMS= 0.64871E-02 Markov E=    -120.666456501907     t=     3692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61221 E=    -120.667166141272     steps=   78 RMS= 0.75418E-02 Markov E=    -120.666456501907     t=     3692.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61222 E=    -120.538097083512     steps=   93 RMS= 0.73240E-02 Markov E=    -120.667166141272     t=     3692.4
guidesymopt> initial guidesym value for identity orientation=    -20.13255678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14313699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56956017     iterations=    10 aa    -0.752742        -1.05410         2.56838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56956017     iterations=    18 aa    -0.385553        0.923894        -1.29844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56956017     iterations=     6 aa    -0.632884E-01     1.10087        -1.90818    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82768022     iterations=     8 aa    -0.303731E-01     2.24266       -0.920442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04954824     iterations=    12 aa      1.58690        0.919912        0.280140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98062544     iterations=    11 aa     0.101192        -3.04345       -0.478420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16962625     iterations=     8 aa     0.103851        -2.18873       -0.403186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52634062     iterations=    19 aa     0.902858       -0.308575        -1.94123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72936122     iterations=    15 aa     -2.76409         1.27385         1.51268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72936122     iterations=     9 aa     -1.00506       -0.196155        -1.21865    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82768022     iterations=    20 aa     0.412943       -0.991257       -0.743364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52634062     iterations=    27 aa     0.717306        0.369079       -0.436519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26747781     iterations=    15 aa     0.225822         1.00245        -1.62979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56956017     iterations=    10 aa      2.13021         1.18603         1.00993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72936122     iterations=     9 aa      2.38097       -0.175170       -0.990306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27368618     iterations=    14 aa     0.536154         1.48235        0.929593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14350435     iterations=    17 aa     -1.69827       -0.195443        0.927471E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52634062     iterations=    15 aa     0.439613        0.681292        0.551741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31976179     iterations=     9 aa    -0.115439        -1.53181       -0.651479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48151978     iterations=    12 aa     -2.41498       -0.905057E-01   -0.833811    
guidesymopt> BEST orientation guidesym value     -20.82768022     for aa     0.4129431292       -0.9912567872       -0.7433640593     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5380971     RMS=    0.7323974447E-02
guidesymcheck> mean and sd:         0.4383355674        0.3551466210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8482642770        1.8482642770       -3.5908865668
guidesymcheck> mean and sd:         0.4807182856        0.4277805855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0038752225        3.8521394995       -3.5908865668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61223 E=    -120.477318386755     steps=  112 RMS= 0.57120E-02 Markov E=    -120.538097083512     t=     3692.5
guidesymopt> initial guidesym value for identity orientation=    -19.93631007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22878237    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55067398     iterations=    16 aa     -2.45514         1.03496        -1.19255    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44509034     iterations=    18 aa      2.28945        0.430805        0.740525    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79328460     iterations=     6 aa     0.682415E-01   -0.446383         1.60318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44509034     iterations=    11 aa    -0.667641        0.649761       -0.487712    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44509034     iterations=    14 aa     0.269238         1.17942        -2.33900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07601095     iterations=     7 aa     -1.21581        0.555829        0.925815    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78195697     iterations=    10 aa      1.18010        0.672346         2.28597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20452110     iterations=    11 aa      1.25819       -0.724545        -2.09490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07601095     iterations=     8 aa     0.995342E-01    -1.92928       -0.750224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28714473     iterations=     8 aa     -2.43608        0.821471        0.104105    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34718328     iterations=     6 aa     0.695873         1.23751        -2.33309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02444497     iterations=     7 aa      1.91578       -0.588143         2.05963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55067398     iterations=    18 aa      1.05356       -0.700727        -2.71831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68875979     iterations=    10 aa    -0.159709        -1.00352        0.959307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28714473     iterations=    11 aa     0.449641       -0.364273       -0.424030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99231968     iterations=    18 aa    -0.486933        0.541059        -1.77982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49841398     iterations=     9 aa     0.337684        -1.20466         1.29066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28714473     iterations=    10 aa     0.790754E-01   -0.672700        -1.91907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95273881     iterations=    19 aa     0.461345E-01   -0.371487E-02     2.27731    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84391669     iterations=    14 aa    -0.838156         2.22321        0.283445E-02
guidesymopt> BEST orientation guidesym value     -20.78195697     for aa      1.180100232        0.6723455149         2.285971929     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4773184     RMS=    0.5712048194E-02
guidesymcheck> mean and sd:         0.4625112843        0.3819226209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.1229660727        2.1229660727       -3.7201802773
guidesymcheck> mean and sd:         0.4878398310        0.4241657562 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.3799860284        4.5029521012       -3.7201802773
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61224 E=    -119.808084519276     steps=   70 RMS= 0.76678E-02 Markov E=    -120.477318386755     t=     3692.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61225 E=    -120.475792610668     steps=   90 RMS= 0.76003E-02 Markov E=    -120.477318386755     t=     3692.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61226 E=    -120.530036326029     steps=  132 RMS= 0.66259E-02 Markov E=    -120.475792610668     t=     3692.8
guidesymopt> initial guidesym value for identity orientation=    -20.01216696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77079834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94915448     iterations=    14 aa      1.77901         1.87270       -0.487493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21391732     iterations=     9 aa     -1.68370       -0.172838       -0.888674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82447124     iterations=     7 aa     0.964898        -2.90734        -1.09086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31820568     iterations=    13 aa      2.20039        0.890355         1.02622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17313873     iterations=     8 aa      1.78117        -1.04623        0.853805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19540234     iterations=     8 aa    -0.363498         1.28360         2.44559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56905334     iterations=    16 aa    -0.247242        -1.47915        -1.85359    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15538502     iterations=    13 aa     -2.08074        -1.40950        0.497091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70886585     iterations=    19 aa     -1.22921         2.16446         1.23790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17313873     iterations=    10 aa    -0.186907         1.17380       -0.381535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28099331     iterations=    10 aa      1.13199        -1.10634        -1.94855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19540234     iterations=    15 aa     -2.20890       -0.308242E-01   -0.528363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16428613     iterations=    11 aa     0.825427E-01    0.307291         1.11691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49291925     iterations=    14 aa     -1.86004        -1.29486       -0.303299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56905334     iterations=    17 aa      1.26417       -0.240012        0.778727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28099331     iterations=     8 aa      1.24846       -0.789209        -1.61861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02463308     iterations=     9 aa     0.613554         2.77552        0.343095    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56905334     iterations=     8 aa     -1.81861        -1.46514         1.62803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70886585     iterations=    11 aa     0.856897         1.99392        0.298663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76628789     iterations=     7 aa    -0.326317        -2.66839       -0.293537    
guidesymopt> BEST orientation guidesym value     -20.77079834     for aa     0.5073400725       -0.8831637216       -0.5326952057     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5300363     RMS=    0.6625877849E-02
guidesymcheck> mean and sd:         0.4747001870        0.3829912337 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.7980227732        1.7980227732       -4.0777498188
      22        1.8491766221        1.8491766221       -3.7394978984
guidesymcheck> suggest replacing atom       22 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61227 E=     -118.4487827993 steps=   62 RMS= 0.78813E-02                               t=     3692.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61228 E=     -119.6426544413 steps=   80 RMS= 0.70261E-02                               t=     3692.9
guidesymcheck> mean and sd:         0.4898502347        0.4346226475 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.0833899411        3.2162124051       -2.8088367031
      22        2.3279602739        4.1771368960       -3.6161740535
guidesymcheck> suggest replacing atom       22 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61229 E=     -120.5293467685 steps=   82 RMS= 0.74610E-02                               t=     3692.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61230 E=     -119.8991731576 steps=   68 RMS= 0.75400E-02                               t=     3692.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61231 E=    -119.900090413009     steps=   92 RMS= 0.58747E-02 Markov E=    -120.530036326029     t=     3693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61232 E=    -120.531179068050     steps=   64 RMS= 0.74451E-02 Markov E=    -120.530036326029     t=     3693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61233 E=    -119.500587745627     steps=  143 RMS= 0.75294E-02 Markov E=    -120.531179068050     t=     3693.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61234 E=    -119.396359835709     steps=   94 RMS= 0.56575E-02 Markov E=    -120.531179068050     t=     3693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61235 E=    -119.374950156189     steps=  139 RMS= 0.54577E-02 Markov E=    -120.531179068050     t=     3693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61236 E=    -120.144796613161     steps=   81 RMS= 0.60222E-02 Markov E=    -120.531179068050     t=     3693.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61237 E=    -119.682841453240     steps=  136 RMS= 0.74419E-02 Markov E=    -120.531179068050     t=     3693.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61238 E=    -120.704639947134     steps=   82 RMS= 0.79801E-02 Markov E=    -120.531179068050     t=     3693.4
guidesymopt> initial guidesym value for identity orientation=    -19.74205932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29665122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12053346     iterations=    15 aa      3.56619        -1.10107       -0.395949E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94663809     iterations=     9 aa      2.00605        0.155121         2.13068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06983963     iterations=     8 aa     0.241396        0.104572        0.181920    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.48778787     iterations=    10 aa      1.05296        0.356014         1.87121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43578781     iterations=    10 aa     -2.20852       -0.817468         1.24581    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48778787     iterations=     8 aa     0.604950       -0.724039       -0.328018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21602616     iterations=    14 aa    -0.449270        0.782333       -0.803961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86892405     iterations=     9 aa     -1.46251        -1.52100         1.11753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12053346     iterations=     8 aa     0.502100       -0.322417       -0.459076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41531402     iterations=    11 aa      1.12883       -0.651881E-01    -1.66709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94663809     iterations=    16 aa      1.88178       -0.158194         1.92718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12053346     iterations=    14 aa    -0.719435         2.62908       -0.684513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29665122     iterations=    10 aa      2.35449        -1.51136        -1.40310    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95160540     iterations=    10 aa     0.537000         1.71535         1.88135    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29691941     iterations=     9 aa    -0.317164       -0.922971        0.773651    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06771475     iterations=    19 aa     -1.54806       -0.482326       -0.690343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29691941     iterations=    12 aa     -1.31389         2.22634         1.27400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06771475     iterations=    20 aa      1.54496        -1.51683        -2.17915    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41531402     iterations=    13 aa     0.174246         1.02035        0.988467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94663809     iterations=     9 aa      2.01556        0.777633        -1.99717    
guidesymopt> BEST orientation guidesym value     -20.48778787     for aa     0.6049501904       -0.7240390182       -0.3280180098     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7046399     RMS=    0.7980100944E-02
guidesymcheck> mean and sd:         0.4962398676        0.3789332279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7136490201        1.7136490201       -3.7863229378
guidesymcheck> mean and sd:         0.5180762891        0.3918518697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7136490201        3.0161676645       -3.6634567860
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61239 E=    -119.995397274358     steps=   80 RMS= 0.71005E-02 Markov E=    -120.704639947134     t=     3693.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61240 E=    -120.410100736181     steps=   73 RMS= 0.60318E-02 Markov E=    -120.704639947134     t=     3693.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61241 E=    -120.002372624491     steps=  107 RMS= 0.77609E-02 Markov E=    -120.704639947134     t=     3693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61242 E=    -120.524435572121     steps=   70 RMS= 0.61458E-02 Markov E=    -120.704639947134     t=     3693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61243 E=    -118.799124301220     steps=   88 RMS= 0.50706E-02 Markov E=    -120.704639947134     t=     3693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61244 E=    -120.705590454684     steps=   76 RMS= 0.74166E-02 Markov E=    -120.704639947134     t=     3693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61245 E=    -119.618365658877     steps=   95 RMS= 0.73888E-02 Markov E=    -120.705590454684     t=     3693.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61246 E=    -119.949061149793     steps=  107 RMS= 0.62279E-02 Markov E=    -120.705590454684     t=     3693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61247 E=    -120.256874228281     steps=   82 RMS= 0.53121E-02 Markov E=    -120.705590454684     t=     3693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61248 E=    -120.201581177035     steps=   85 RMS= 0.73211E-02 Markov E=    -120.705590454684     t=     3693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61249 E=    -120.449297040682     steps=   97 RMS= 0.75905E-02 Markov E=    -120.705590454684     t=     3694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61250 E=    -119.714065612893     steps=   87 RMS= 0.68827E-02 Markov E=    -120.705590454684     t=     3694.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61251 E=    -120.321839053194     steps=   83 RMS= 0.78484E-02 Markov E=    -120.705590454684     t=     3694.1
guidesymopt> initial guidesym value for identity orientation=    -19.63890601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12542785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83905878     iterations=    12 aa      1.57333         1.66907       -0.339446E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63015467     iterations=    11 aa     0.362330         2.92439       -0.262514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51997552     iterations=     8 aa     -1.26108       -0.193836         2.43240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83905878     iterations=     9 aa    -0.745063         2.41576        0.973825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96360954     iterations=    17 aa     0.258595         1.01183         1.64115    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90729768     iterations=    12 aa    -0.665736         1.41296        -1.34413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69629978     iterations=    17 aa     -1.77117        -2.02203       -0.119623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.48417000     iterations=     8 aa      1.11875        0.328430        0.595664    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.12542785     iterations=    12 aa     -2.55200        0.234101       -0.735991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99092587     iterations=    12 aa      1.88891       -0.706249        -1.47326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79870307     iterations=    11 aa    -0.411466        -2.10195         1.30291    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.22048766     iterations=    11 aa     0.990708         1.50747        -1.30820    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79870307     iterations=    12 aa      1.25700        0.113591       -0.484877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00619247     iterations=     9 aa    -0.526824        0.686298       -0.507878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.36643577     iterations=    10 aa     -2.70581        -1.01548        -1.03886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00619247     iterations=     8 aa      1.76156        -1.45833       -0.481290E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90729768     iterations=    13 aa      1.57656       -0.711889       -0.178166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69629978     iterations=    10 aa     0.504694        0.107990        -1.63191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90729768     iterations=    10 aa      1.00052         2.00723         1.89384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.51389408     iterations=     6 aa      2.42133        0.549813        0.220344E-01
guidesymopt> BEST orientation guidesym value     -20.22048766     for aa     0.9907082863         1.507473958        -1.308196023     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3218391     RMS=    0.7848433304E-02
guidesymcheck> mean and sd:         0.5622829099        0.5815658328 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        2.7239855277        2.7239855277       -3.5049325790
       6        2.8962902016        2.8962902016       -3.6056039469
guidesymcheck> suggest replacing atom        6 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61252 E=     -118.8370144420 steps=   62 RMS= 0.76730E-02                               t=     3694.2
guidesymcheck> suggest replacing atom       60 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61253 E=     -120.1484774725 steps=   96 RMS= 0.78678E-02                               t=     3694.2
guidesymcheck> mean and sd:         0.5174047031        0.5637328829 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        2.3816996578        3.2189442480       -3.6424236346
      60        3.4969476586        6.2209331863       -3.4069601912
guidesymcheck> suggest replacing atom       60 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61254 E=     -119.4122395368 steps=  114 RMS= 0.69605E-02                               t=     3694.3
guidesymcheck> suggest replacing atom       12 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61255 E=     -119.0974913980 steps=   80 RMS= 0.62531E-02                               t=     3694.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61256 E=    -119.390722775493     steps=  143 RMS= 0.76128E-02 Markov E=    -120.321839053194     t=     3694.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61257 E=    -120.341125376146     steps=  137 RMS= 0.59344E-02 Markov E=    -120.321839053194     t=     3694.5
guidesymopt> initial guidesym value for identity orientation=    -19.85560208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04823668    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44720659     iterations=    11 aa     -1.64820         1.46655        0.488130E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93093025     iterations=    13 aa    -0.596500       -0.263661        0.424090    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48022003     iterations=    12 aa    -0.972105         1.37574        0.498393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99255509     iterations=    12 aa    -0.207305         1.74395         2.16203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06246698     iterations=    11 aa      1.48815       -0.524038        -2.06706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44720659     iterations=    10 aa     -2.24609        -1.33122         1.27341    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92202898     iterations=     7 aa     -1.61179        0.655636E-02    -2.05882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21641770     iterations=    37 aa     -1.39448         1.27823        -2.20312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27547417     iterations=    14 aa     0.170006        -1.15606         1.58943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77562826     iterations=    12 aa      1.47875         1.66580         1.65430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44720659     iterations=    14 aa     0.683073       -0.639730        0.338825E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24417374     iterations=    19 aa      1.47928        -2.34905         1.07202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21411301     iterations=     6 aa     -2.51187       -0.278527        0.435744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02687112     iterations=     7 aa     0.519147E-02   -0.145194         1.75620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41281191     iterations=     7 aa    -0.478095E-01    -1.17169        -1.42969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27547417     iterations=    17 aa      1.58643         1.39284       -0.135187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41281191     iterations=     8 aa      1.14655         1.12842         2.73944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21641770     iterations=    12 aa     -1.54269        0.415677        -1.51662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27728559     iterations=    12 aa      2.46777        0.858178E-01    0.563937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04888050     iterations=    10 aa      1.14262       -0.644170        -1.69479    
guidesymopt> BEST orientation guidesym value     -20.48022003     for aa    -0.9721051505         1.375741645        0.4983926990     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3411254     RMS=    0.5934405746E-02
guidesymcheck> mean and sd:         0.5818569910        0.6300929406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.4253273992        3.4253273992       -3.6980816559
guidesymcheck> mean and sd:         0.5159908969        0.5549027900 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        2.6498660046        3.5082775446       -3.4161863771
      60        3.1438577348        6.5691851340       -3.6980816559
guidesymcheck> suggest replacing atom       60 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61258 E=     -118.4608059158 steps=   92 RMS= 0.70900E-02                               t=     3694.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61259 E=     -119.7531491141 steps=   87 RMS= 0.59150E-02                               t=     3694.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61260 E=    -118.802719003042     steps=  133 RMS= 0.79205E-02 Markov E=    -120.341125376146     t=     3694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61261 E=    -119.528301844097     steps=   92 RMS= 0.79392E-02 Markov E=    -120.341125376146     t=     3694.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61262 E=    -120.617395803695     steps=   81 RMS= 0.79702E-02 Markov E=    -120.341125376146     t=     3694.8
guidesymopt> initial guidesym value for identity orientation=    -19.82300849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24613233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22909485     iterations=     8 aa     0.535795        0.511730        0.229473E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06671275     iterations=     8 aa     -1.79664       -0.714078       -0.726861E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85365814     iterations=     9 aa      1.72251        0.335401         1.52312    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41982134     iterations=    11 aa      2.24476        -1.18456        -1.39511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41982134     iterations=    14 aa    -0.238950        -1.04818        0.928268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06671275     iterations=    13 aa      1.07918        0.545357        0.615143E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87488564     iterations=     8 aa     -2.66177        -1.76068        0.392692E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24613233     iterations=     9 aa      1.69300        0.485530       -0.580288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66434148     iterations=    12 aa     -1.07594        0.976155        -1.18000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85323837     iterations=    10 aa     -1.27543        0.732625       -0.296217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40076162     iterations=    11 aa    -0.565037E-01    0.900957        -1.64783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22909485     iterations=     8 aa    -0.401963        0.876320         2.35614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06916037     iterations=     9 aa     -2.02371        -1.35361        -1.73164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22296187     iterations=     8 aa     0.587366       -0.169601        0.247026    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41982134     iterations=    13 aa    -0.536886       -0.888478        0.350121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87952744     iterations=     7 aa     0.875066         1.84986         1.05273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80357795     iterations=     9 aa     -1.81222       -0.764652        -1.33328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06916037     iterations=    10 aa     -1.28349        0.454937         1.32511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06916037     iterations=    10 aa     -1.25420        0.499139         1.26129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40076162     iterations=    19 aa     -1.65168        -2.35971        -1.21169    
guidesymopt> BEST orientation guidesym value     -20.41982134     for aa    -0.5368859636       -0.8884776337        0.3501212611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6173958     RMS=    0.7970150083E-02
guidesymcheck> mean and sd:         0.4948606166        0.3578084196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7397559626        1.7397559626       -3.1500419776
guidesymcheck> mean and sd:         0.5310850159        0.4237882921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.1438541454        3.4470194020       -3.5210195202
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61263 E=    -120.625685173311     steps=   58 RMS= 0.56558E-02 Markov E=    -120.617395803695     t=     3694.9
guidesymopt> initial guidesym value for identity orientation=    -19.87286214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33531924    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36234573     iterations=     7 aa    -0.857449       -0.364360         2.14727    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36234573     iterations=     8 aa     0.268219        0.888024        -2.12710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29514025     iterations=    12 aa     -2.35941       -0.560902       -0.378557    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42876161     iterations=    15 aa     0.632163         2.23703        -1.16013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28472583     iterations=     9 aa     -1.54970        0.944379         1.16712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29514025     iterations=     9 aa     0.635847        -2.60645        0.973773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36234573     iterations=    11 aa      2.33383         1.45473         1.04218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79469888     iterations=     7 aa     -1.73291         1.15117       -0.226829    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42876161     iterations=    16 aa    -0.557489        -1.20014        -2.07326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93682435     iterations=     8 aa    -0.774720        0.982356        0.321675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26591353     iterations=     7 aa     0.357624       -0.511866        -1.01435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62230149     iterations=     8 aa     0.545445        0.727561       -0.916467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29514025     iterations=     8 aa     0.797674        0.231663E-01    -1.16189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92687439     iterations=    11 aa    -0.639438         1.32504         1.10332    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09097249     iterations=    11 aa     -1.19078         2.23664        -1.72068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29514025     iterations=    17 aa     -1.31249        -2.02964        0.332402    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92687439     iterations=     8 aa    -0.229352        -1.74903        0.126135    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.42876161     iterations=    10 aa      1.08403       -0.282052         1.04157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28472583     iterations=    17 aa     -1.60303        0.885983         1.22631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36234573     iterations=    10 aa    -0.846177       -0.141265         1.70857    
guidesymopt> BEST orientation guidesym value     -20.42876161     for aa      1.084028427       -0.2820522052         1.041572028     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6256852     RMS=    0.5655802841E-02
guidesymcheck> mean and sd:         0.4601203401        0.3518919867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.1914247870        2.1914247870       -3.8016773361
guidesymcheck> mean and sd:         0.4991447519        0.4406533207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.9603312639        3.1411905316       -3.8333048140
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61264 E=    -119.479807654381     steps=  130 RMS= 0.68507E-02 Markov E=    -120.625685173311     t=     3695.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61265 E=    -120.468059463279     steps=  128 RMS= 0.70887E-02 Markov E=    -120.625685173311     t=     3695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61266 E=    -119.503951305658     steps=  110 RMS= 0.60690E-02 Markov E=    -120.625685173311     t=     3695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61267 E=    -120.437125361639     steps=  108 RMS= 0.71656E-02 Markov E=    -120.625685173311     t=     3695.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61268 E=    -120.046894688623     steps=  140 RMS= 0.77139E-02 Markov E=    -120.625685173311     t=     3695.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61269 E=    -119.937502031117     steps=   64 RMS= 0.71793E-02 Markov E=    -120.625685173311     t=     3695.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61270 E=    -120.151739760337     steps=  127 RMS= 0.66118E-02 Markov E=    -120.625685173311     t=     3695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61271 E=    -120.198826947488     steps=  139 RMS= 0.69599E-02 Markov E=    -120.625685173311     t=     3695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61272 E=    -120.624689506106     steps=   76 RMS= 0.78141E-02 Markov E=    -120.625685173311     t=     3695.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61273 E=    -119.504707786684     steps=   94 RMS= 0.68174E-02 Markov E=    -120.624689506106     t=     3695.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61274 E=    -119.058099282870     steps=   97 RMS= 0.77757E-02 Markov E=    -120.624689506106     t=     3695.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61275 E=    -120.031815881225     steps=   80 RMS= 0.57305E-02 Markov E=    -120.624689506106     t=     3695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61276 E=    -119.773851726931     steps=  117 RMS= 0.64105E-02 Markov E=    -120.624689506106     t=     3695.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61277 E=    -118.975065324391     steps=  162 RMS= 0.67238E-02 Markov E=    -120.624689506106     t=     3695.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61278 E=    -119.803394273871     steps=   90 RMS= 0.79650E-02 Markov E=    -120.624689506106     t=     3695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61279 E=    -120.475451947767     steps=   89 RMS= 0.67272E-02 Markov E=    -120.624689506106     t=     3695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61280 E=    -119.832449033982     steps=   79 RMS= 0.70996E-02 Markov E=    -120.624689506106     t=     3696.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61281 E=    -120.309353118450     steps=  131 RMS= 0.72087E-02 Markov E=    -120.624689506106     t=     3696.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61282 E=    -119.908470126705     steps=  131 RMS= 0.76697E-02 Markov E=    -120.624689506106     t=     3696.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61283 E=    -120.392956987108     steps=  111 RMS= 0.43260E-02 Markov E=    -120.624689506106     t=     3696.2
guidesymopt> initial guidesym value for identity orientation=    -19.75887276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35318442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16132995     iterations=    13 aa    -0.277404         1.91114         1.48156    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35370848     iterations=    15 aa    -0.787934        0.408269        0.879852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84648398     iterations=     7 aa     -1.31409       -0.912442         1.37403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35370848     iterations=     8 aa    -0.689333        0.528449        0.550958    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40217215     iterations=    14 aa      1.25608        -2.08362       -0.359780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17218277     iterations=    13 aa    -0.286063         1.55037         2.07935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77122026     iterations=     7 aa    -0.843727       -0.980366       -0.404380    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43084659     iterations=    13 aa     0.934344         2.04702        0.384250    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35318442     iterations=    11 aa      2.16719        -1.92598         1.50133    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48727299     iterations=    16 aa    -0.922372        -1.08307        -2.40456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75177822     iterations=     7 aa      1.34025        0.515474        0.477413    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43084659     iterations=    11 aa    -0.564130       -0.728411        0.225576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22759658     iterations=    15 aa     0.690213        -1.29872        0.377362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40217215     iterations=    13 aa    -0.163455        0.790830        -1.38693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40217215     iterations=    19 aa      2.26817       -0.837556        0.262628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16132995     iterations=    15 aa      1.82886       -0.411578        -1.32900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22759658     iterations=    13 aa    -0.637470         1.56057        0.196852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97162344     iterations=    11 aa      2.57128        -1.36332       -0.679324    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48727299     iterations=    14 aa      1.26091        0.819013         2.58373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05133077     iterations=    17 aa     0.581293         1.04521         1.40283    
guidesymopt> BEST orientation guidesym value     -20.48727299     for aa      1.260914110        0.8190127716         2.583732864     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3929570     RMS=    0.4325979247E-02
guidesymcheck> mean and sd:         0.4706521379        0.3719136439 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5983006231        1.5983006231       -3.7799159415
guidesymcheck> mean and sd:         0.4837319784        0.4077699397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.1225508161        3.7077999116       -3.7004490719
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61284 E=    -120.124847366449     steps=   67 RMS= 0.53551E-02 Markov E=    -120.392956987108     t=     3696.2
guidesymopt> initial guidesym value for identity orientation=    -19.73510625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36923602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00066217     iterations=     8 aa     0.943618        -2.76062        -1.07467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86311997     iterations=    10 aa      2.77018       -0.484594       -0.572014    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36923602     iterations=    11 aa      1.86043        -2.24302         1.41945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86311997     iterations=     9 aa    -0.489018       -0.132924        -1.04037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57671873     iterations=     8 aa     -1.98216       -0.948456        -1.03058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29677219     iterations=    26 aa     -1.00459        0.816497        -2.59424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26068407     iterations=    10 aa      1.77016       -0.185723         2.06711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02804454     iterations=    10 aa      3.14917       -0.286979       -0.867468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29677219     iterations=    15 aa     0.293077        -1.07218         1.98739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29677219     iterations=    16 aa    -0.972130       -0.115849        -1.17365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00066217     iterations=    14 aa    -0.688892        0.360929        -1.46049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00368479     iterations=     9 aa     -1.79440       -0.423645        0.209867    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94611620     iterations=    21 aa      1.22885         2.57530        -1.65019    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43399286     iterations=    14 aa    -0.778873         1.99468       -0.333290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16559469     iterations=     7 aa     0.560646       -0.446904        -1.90487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00066217     iterations=    11 aa      2.01111         1.41171        0.293340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08435016     iterations=     9 aa      3.31876        0.788954       -0.134816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57671873     iterations=     8 aa     0.969305        0.700961        -1.18930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16600218     iterations=    14 aa     -1.53558        -2.14217        -1.18797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34923667     iterations=    13 aa     0.427791E-03    -2.31411        0.976255    
guidesymopt> BEST orientation guidesym value     -20.43399286     for aa    -0.7788729000         1.994677824       -0.3332900229     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1248474     RMS=    0.5355134113E-02
guidesymcheck> mean and sd:         0.4595157741        0.4088426425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.8338689692        2.8338689692       -3.6644870947
guidesymcheck> mean and sd:         0.4600884350        0.3587495759 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.5596469743        2.0288570225       -3.4327770423
      60        1.8166945655        4.6505635347       -3.6644870947
guidesymcheck> suggest replacing atom       60 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61285 E=     -120.1232683895 steps=   77 RMS= 0.66492E-02                               t=     3696.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61286 E=     -119.9668058776 steps=  139 RMS= 0.63846E-02                               t=     3696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61287 E=    -119.541783847077     steps=   90 RMS= 0.73729E-02 Markov E=    -120.124847366449     t=     3696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61288 E=    -120.009133996577     steps=  115 RMS= 0.66982E-02 Markov E=    -120.124847366449     t=     3696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61289 E=    -120.194982164362     steps=  116 RMS= 0.76651E-02 Markov E=    -120.124847366449     t=     3696.6
guidesymopt> initial guidesym value for identity orientation=    -19.84981376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24676306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08434808     iterations=     6 aa    -0.234292         2.48345         1.09587    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24676306     iterations=    12 aa     0.164371        -1.06595         1.61474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89501020     iterations=    16 aa      1.81337       -0.806814         2.26748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08598120     iterations=    20 aa      2.38911        0.148288        -2.22753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81699507     iterations=    12 aa      1.34214        0.686518         1.13940    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36692433     iterations=     8 aa     0.282763         1.08057         1.09597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08598120     iterations=    24 aa     0.198586         1.64313       -0.421915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08598120     iterations=    20 aa      1.63913         1.07176        -1.66910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24676306     iterations=    13 aa      2.18186        -1.62780        -1.39877    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36692433     iterations=    13 aa    -0.435740        -2.14604        0.785650    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89501020     iterations=    12 aa     -1.13020       -0.974225       -0.858746    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92361264     iterations=     9 aa    -0.972565        -2.45302         1.63593    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91975342     iterations=    11 aa     -1.70632         2.03829        0.382092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24676306     iterations=    18 aa      2.04374        -1.93731        -1.45206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08598120     iterations=    18 aa    -0.548549        -1.46059       -0.822462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24676306     iterations=    15 aa    -0.753022       -0.590819       -0.324944    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21877599     iterations=    10 aa      1.80056         1.83615         1.21652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99490013     iterations=    12 aa      1.24333       -0.738619        -1.09711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17671633     iterations=    12 aa     0.934811        0.927192        0.530326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72134450     iterations=    10 aa     0.247621        -2.42009        0.194993    
guidesymopt> BEST orientation guidesym value     -20.36692433     for aa     0.2827633093         1.080568947         1.095972494     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1949822     RMS=    0.7665095527E-02
guidesymcheck> mean and sd:         0.5408504335        0.5125335353 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.2336732301        2.2336732301       -3.6192766474
      60        2.9914657846        2.9914657846       -3.4933735475
guidesymcheck> suggest replacing atom       60 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61290 E=     -119.9250973473 steps=   73 RMS= 0.53830E-02                               t=     3696.7
guidesymcheck> suggest replacing atom       45 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61291 E=     -120.4141890201 steps=   78 RMS= 0.63534E-02                               t=     3696.7
guidesymcheck> mean and sd:         0.4925985361        0.3890861688 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8667957463        4.1004689764       -3.5212046172
guidesymcheck> new minimum improves the energy from     -120.1949822     to     -120.4141890    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61292 E=    -120.189286432591     steps=  105 RMS= 0.67973E-02 Markov E=    -120.414189020132     t=     3696.8
guidesymopt> initial guidesym value for identity orientation=    -19.88825140    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43782168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30517381     iterations=    14 aa     -1.81045         1.18407        0.357161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12875439     iterations=    14 aa     0.117882        0.657460         3.18636    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38713622     iterations=    16 aa    -0.249863       -0.970211         1.36118    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43782168     iterations=    17 aa      1.16052       -0.399518        -1.86303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07153971     iterations=     7 aa     0.215586        -1.46731         2.28466    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43782168     iterations=    13 aa     0.474610        -2.33113         1.18120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38713622     iterations=    33 aa    -0.977432        0.514990        -1.95540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86921802     iterations=    15 aa      1.93074         1.91102        0.482960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30517381     iterations=    12 aa     -1.87589         1.09311        0.416263    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43782168     iterations=    10 aa     -2.24713        0.682558        -1.12587    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18500151     iterations=    19 aa    -0.879511       -0.831613         2.14227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30517381     iterations=    22 aa     -2.34242       -0.976564E-01     1.02488    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43782168     iterations=    15 aa     -2.19756         1.02673        -1.25600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84616901     iterations=    13 aa     -1.30206        -1.12581       -0.674723E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00194372     iterations=     7 aa     0.169835        -1.29290       -0.604015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33118726     iterations=    10 aa     0.262727        -1.08906         1.84853    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.43782168     iterations=    10 aa     -2.25378        0.585916        -1.08664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09928232     iterations=    40 aa    -0.755271        0.152660         1.09559    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.43782168     iterations=    16 aa     0.839838        -2.31649         1.31002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18500151     iterations=    17 aa    -0.912080        0.316949        0.170326    
guidesymopt> BEST orientation guidesym value     -20.43782168     for aa     -2.253780196        0.5859161221        -1.086639889     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4141890     RMS=    0.6797270070E-02
guidesymcheck> mean and sd:         0.4898138261        0.4238819767 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.5111665628        2.5111665628       -3.5576913139
guidesymcheck> mean and sd:         0.4963446821        0.4359677123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.5992835594        2.6945821194       -3.6829360301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61293 E=    -118.899294799174     steps=   93 RMS= 0.62313E-02 Markov E=    -120.414189020132     t=     3696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61294 E=    -119.346905619815     steps=   90 RMS= 0.57271E-02 Markov E=    -120.414189020132     t=     3697.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61295 E=    -118.689848735481     steps=   91 RMS= 0.70914E-02 Markov E=    -120.414189020132     t=     3697.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61296 E=    -119.664873369571     steps=  148 RMS= 0.59563E-02 Markov E=    -120.414189020132     t=     3697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61297 E=    -119.334561532109     steps=   96 RMS= 0.76422E-02 Markov E=    -120.414189020132     t=     3697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61298 E=    -119.607446991011     steps=  121 RMS= 0.56445E-02 Markov E=    -120.414189020132     t=     3697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61299 E=    -119.059462938014     steps=   87 RMS= 0.70467E-02 Markov E=    -120.414189020132     t=     3697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61300 E=    -120.116548664114     steps=   86 RMS= 0.78934E-02 Markov E=    -120.414189020132     t=     3697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61301 E=    -119.740020959971     steps=  117 RMS= 0.76543E-02 Markov E=    -120.414189020132     t=     3697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61302 E=    -120.033831394816     steps=   63 RMS= 0.74218E-02 Markov E=    -120.414189020132     t=     3697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61303 E=    -119.809783325315     steps=   76 RMS= 0.71033E-02 Markov E=    -120.414189020132     t=     3697.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61304 E=    -119.115117382653     steps=  111 RMS= 0.69871E-02 Markov E=    -120.414189020132     t=     3697.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61305 E=    -120.414451442096     steps=   63 RMS= 0.65860E-02 Markov E=    -120.414189020132     t=     3697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61306 E=    -119.492270791991     steps=  147 RMS= 0.79354E-02 Markov E=    -120.414451442096     t=     3697.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61307 E=    -120.321945301858     steps=  188 RMS= 0.71487E-02 Markov E=    -120.414451442096     t=     3697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61308 E=    -120.443033369891     steps=  148 RMS= 0.73369E-02 Markov E=    -120.414451442096     t=     3697.8
guidesymopt> initial guidesym value for identity orientation=    -19.39530385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95523088    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38944648     iterations=     8 aa     -2.31959        0.554098        -1.04744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61847811     iterations=    21 aa     -1.31545         2.35304        0.131170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74235274     iterations=     9 aa     0.416638        0.719983E-01    0.934665    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89875252     iterations=    14 aa     -1.01954        0.318338        -2.39827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94190452     iterations=     8 aa      1.48192         1.60842        0.116990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94190452     iterations=    12 aa    -0.913098       -0.346502       -0.663832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69695753     iterations=    12 aa      1.42705        0.956093       -0.389511E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92780209     iterations=     7 aa      1.77086        -1.37657        0.131102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88979858     iterations=    13 aa      2.88057        0.755632        -1.66464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62738882     iterations=    13 aa     -1.31836        -2.21101       -0.314375E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38944648     iterations=    16 aa      1.17425        -2.29325         1.32378    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.42577757     iterations=    10 aa      2.92264       -0.776141       -0.170171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92780209     iterations=    14 aa    -0.783576        0.463916        0.460210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61847811     iterations=    10 aa    -0.650723       -0.226926        -2.98809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61347155     iterations=     9 aa    -0.789584         1.22876        -1.13856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89821458     iterations=    13 aa     -2.28372       -0.710528         1.22372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92780209     iterations=    12 aa      1.03052        0.953023        -2.89618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.52510163     iterations=    13 aa    -0.462813        0.714089         1.16753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55970233     iterations=     6 aa     0.182747         2.24885         1.74394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92673124     iterations=    20 aa    -0.338169         2.07649       -0.816941    
guidesymopt> BEST orientation guidesym value     -20.38944648     for aa      1.174248050        -2.293250112         1.323778593     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4430334     RMS=    0.7336915748E-02
guidesymcheck> mean and sd:         0.4780169093        0.4056316999 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.8014995162        1.8014995162       -3.9428829071
      45        2.0594699195        2.0594699195       -3.3086883593
guidesymcheck> suggest replacing atom       45 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61309 E=     -119.0024928357 steps=   50 RMS= 0.67588E-02                               t=     3697.9
guidesymcheck> suggest replacing atom       23 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61310 E=     -120.4436193549 steps=   67 RMS= 0.64962E-02                               t=     3697.9
guidesymcheck> mean and sd:         0.4545952531        0.3691757671 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.6115577072        2.5115701399       -3.0085067468
      31        1.6551945792        1.9841235214       -3.4947201377
guidesymcheck> suggest replacing atom       31 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61311 E=     -120.0582268629 steps=   70 RMS= 0.70104E-02                               t=     3698.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61312 E=     -119.9471918540 steps=   76 RMS= 0.79356E-02                               t=     3698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61313 E=    -119.467042401587     steps=  112 RMS= 0.75163E-02 Markov E=    -120.443033369891     t=     3698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61314 E=    -119.315136719733     steps=   65 RMS= 0.71772E-02 Markov E=    -120.443033369891     t=     3698.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61315 E=    -119.046164428291     steps=   64 RMS= 0.51809E-02 Markov E=    -120.443033369891     t=     3698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61316 E=    -120.443362781106     steps=   69 RMS= 0.73558E-02 Markov E=    -120.443033369891     t=     3698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61317 E=    -120.620684381559     steps=   65 RMS= 0.70313E-02 Markov E=    -120.443362781106     t=     3698.2
guidesymopt> initial guidesym value for identity orientation=    -19.46433341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81004999    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.90989648     iterations=    12 aa      1.27073        -1.10208         2.81282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61628970     iterations=    17 aa     -1.43218        0.137906       -0.875060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51803910     iterations=     8 aa     0.279878        0.696194         3.02548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.36879030     iterations=     6 aa      1.03235        -1.18765        -1.79747    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.90989648     iterations=    14 aa    -0.639462       -0.869517        0.287395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.38912147     iterations=     5 aa      1.33576       -0.622615         1.16886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.53275873     iterations=     7 aa      1.47251        0.995893        -1.20001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81004999     iterations=     9 aa      1.21541       -0.451630E-01     1.50533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56610264     iterations=    21 aa    -0.411229        0.584070         2.28241    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -19.92349680     iterations=    13 aa      1.70156         1.45590       -0.107580    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.40692426     iterations=    19 aa    -0.193321         3.38902        -1.54045    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40692426     iterations=    25 aa     0.464390        -2.35092         1.18640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61541422     iterations=     9 aa      1.35664       -0.634387       -0.673050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77198373     iterations=     9 aa     -1.94155       -0.897237E-01    0.520875    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.40692426     iterations=    15 aa      2.12593        -1.92909         1.59586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81004999     iterations=    21 aa     0.324837        -1.06553       -0.703037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90989648     iterations=    12 aa      2.24783       -0.371884        -1.09783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92349680     iterations=    15 aa      1.35536         1.78358        0.123960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59508429     iterations=    18 aa     -1.21382        0.522546         1.15420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.54120618     iterations=     8 aa     -1.98785         1.03109        -1.81342    
guidesymopt> BEST orientation guidesym value     -20.40692426     for aa     0.4643900372        -2.350924506         1.186398900     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6206844     RMS=    0.7031345324E-02
guidesymcheck> mean and sd:         0.4547645142        0.4067535502 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0941688515        2.0941688515       -3.8954610725
guidesymcheck> mean and sd:         0.4441387054        0.3900390464 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.1679114662        2.8580847294       -2.7194884999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61318 E=    -120.509976821336     steps=   51 RMS= 0.71900E-02 Markov E=    -120.620684381559     t=     3698.3
guidesymopt> initial guidesym value for identity orientation=    -19.70838904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07832469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.07832469     iterations=    16 aa    -0.328311       -0.869136        0.665724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63577836     iterations=     8 aa     -1.40240       -0.471146         1.05552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66760358     iterations=    14 aa     0.338585        -1.01624         3.05684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95954060     iterations=     8 aa     -2.13203        0.399337        0.867837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72031818     iterations=    13 aa     0.866692        -1.33756        -1.24526    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50069328     iterations=    13 aa    -0.604808         1.25000         2.39456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95954060     iterations=     6 aa     0.339663        -1.06244       -0.643823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71503706     iterations=    16 aa    -0.193838E-01    0.232391E-02    0.981555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81675885     iterations=     9 aa     0.186082        0.151507         2.20075    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50069328     iterations=     7 aa      1.01490        -1.06653        -2.58692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51181842     iterations=     9 aa    -0.877856       -0.607740        -1.30575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95994493     iterations=    15 aa     0.663320        -2.17908       -0.521251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71878626     iterations=     9 aa     0.903260         1.44013         1.63028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77056378     iterations=    13 aa    -0.821201         3.04631       -0.336647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07832469     iterations=    15 aa    -0.988660       -0.106898        -1.37508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71878626     iterations=     8 aa    -0.480950         2.06943        -1.84190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.36606997     iterations=    11 aa     0.975349        -1.84709         1.10489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77038462     iterations=     9 aa     -2.21302        0.989137       -0.829002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72031818     iterations=    27 aa    -0.362060         1.98354        -1.66674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76404808     iterations=    11 aa      1.87561        -1.84251        -1.30567    
guidesymopt> BEST orientation guidesym value     -20.50069328     for aa      1.014899713        -1.066532751        -2.586921964     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5099768     RMS=    0.7190042055E-02
guidesymcheck> mean and sd:         0.4529630273        0.4281373289 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7716769495        1.7716769495       -3.4270581653
      62        2.1475714936        2.1475714936       -2.6744228139
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61319 E=     -119.7687053137 steps=   83 RMS= 0.71655E-02                               t=     3698.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61320 E=     -119.8758781440 steps=   62 RMS= 0.73662E-02                               t=     3698.4
guidesymcheck> mean and sd:         0.4425621756        0.4084654556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.9627935343        2.7677519403       -3.8440237706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61321 E=    -119.677898924290     steps=  133 RMS= 0.69367E-02 Markov E=    -120.509976821336     t=     3698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61322 E=    -118.628259072185     steps=   97 RMS= 0.78686E-02 Markov E=    -120.509976821336     t=     3698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61323 E=    -119.553662145585     steps=  160 RMS= 0.60210E-02 Markov E=    -120.509976821336     t=     3698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61324 E=    -120.271844933498     steps=  114 RMS= 0.43243E-02 Markov E=    -120.509976821336     t=     3698.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61325 E=    -119.785521691608     steps=  180 RMS= 0.75310E-02 Markov E=    -120.509976821336     t=     3698.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61326 E=    -119.386148960094     steps=  135 RMS= 0.57435E-02 Markov E=    -120.509976821336     t=     3698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61327 E=    -119.089292025169     steps=  100 RMS= 0.74065E-02 Markov E=    -120.509976821336     t=     3699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61328 E=    -120.046722706710     steps=  257 RMS= 0.74451E-02 Markov E=    -120.509976821336     t=     3699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61329 E=    -120.511685815795     steps=   63 RMS= 0.57633E-02 Markov E=    -120.509976821336     t=     3699.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61330 E=    -120.579883265102     steps=   59 RMS= 0.62587E-02 Markov E=    -120.511685815795     t=     3699.2
guidesymopt> initial guidesym value for identity orientation=    -19.61816442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.64171553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.95444513     iterations=    18 aa     0.651623       -0.687774       -0.188553E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69790093     iterations=    14 aa    -0.463920         1.67326       -0.330846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61443682     iterations=     9 aa     0.249226         3.05296        0.439656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71252346     iterations=     6 aa     0.479226E-01     1.59738        0.226430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54738090     iterations=    11 aa      1.78427         1.10537        0.249828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70074210     iterations=    18 aa      2.44868        0.594342       -0.224906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87727292     iterations=    24 aa      1.17767       -0.931604       -0.783812    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.98499535     iterations=    11 aa     -1.09491        0.710157        -2.53892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59719757     iterations=     9 aa      1.83294       -0.733693       -0.217589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58486820     iterations=    12 aa     -1.71945        0.622276        -2.03869    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87739971     iterations=    12 aa      2.31055        -1.69838         1.09631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71252346     iterations=     8 aa     0.260300        -1.55149        0.539230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54738090     iterations=    12 aa      1.97592        -1.10357       -0.994176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70074210     iterations=     9 aa    -0.671342        0.302823        -1.80068    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.11106170     iterations=     8 aa      2.10757       -0.818667        0.567814    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90693744     iterations=     8 aa     -1.48990        0.157251        -1.05098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91112293     iterations=    10 aa     -2.09203         1.85528         1.11330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95444513     iterations=    13 aa     -1.38903         1.70055       -0.941173E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87739971     iterations=    14 aa    -0.456586        0.762439         2.03282    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71601130     iterations=     9 aa     0.148578        0.185551         2.30857    
guidesymopt> BEST orientation guidesym value     -20.11106170     for aa      2.107565051       -0.8186667668        0.5678142537     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5798833     RMS=    0.6258650626E-02
guidesymcheck> mean and sd:         0.5361372484        0.4521725239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.5869637470        2.5869637470       -3.9460294295
guidesymcheck> mean and sd:         0.5085699342        0.3746395965 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6377199054        2.3005435627       -3.2098345296
      51        1.7440170039        2.4441847444       -3.6540323921
guidesymcheck> suggest replacing atom       51 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61331 E=     -120.1668699987 steps=  149 RMS= 0.54916E-02                               t=     3699.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61332 E=     -119.5364077304 steps=   48 RMS= 0.75615E-02                               t=     3699.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61333 E=    -119.889297904337     steps=   89 RMS= 0.67624E-02 Markov E=    -120.579883265102     t=     3699.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61334 E=    -120.604296989437     steps=   82 RMS= 0.68904E-02 Markov E=    -120.579883265102     t=     3699.4
guidesymopt> initial guidesym value for identity orientation=    -19.59910952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.65425150    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.93025075     iterations=    15 aa    -0.438698        0.934190        -1.02915    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54870853     iterations=    15 aa     -2.14732       -0.400788       -0.577142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76246538     iterations=     6 aa    -0.288308         1.49566       -0.674906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15359586     iterations=    10 aa     -1.02812        -2.26753        -1.13785    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06864897     iterations=    10 aa     -2.21651        0.434747        0.946465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93025075     iterations=     8 aa     -1.04154       -0.501365E-01     1.12895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15359586     iterations=     7 aa     -1.13735       -0.508393         2.35854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84575792     iterations=     6 aa    -0.167706E-02    0.655509         1.85846    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63471969     iterations=    16 aa    -0.513269        -3.26211       -0.539999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92733581     iterations=    11 aa     0.841109         1.59140        0.793227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77549918     iterations=    12 aa      1.73815         1.82399        0.244435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11622995     iterations=     9 aa     0.927339         1.95449        0.407179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11622995     iterations=    14 aa      1.89158         1.02916       -0.327911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11622995     iterations=    17 aa     -1.12420        0.821821        -2.49807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93025075     iterations=    21 aa     -1.05799       -0.248528         1.45802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89920019     iterations=    17 aa      1.45303       -0.135140        0.141673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93025075     iterations=    10 aa     0.286156E-01     1.16196        -1.85901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15359586     iterations=    11 aa    -0.137282        -2.32258       -0.804751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89920019     iterations=     8 aa    -0.191850        -2.00370        -2.24634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15359586     iterations=    13 aa     0.705490        -2.11457       -0.405564    
guidesymopt> BEST orientation guidesym value     -20.54870853     for aa     -2.147322032       -0.4007875629       -0.5771420467     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6042970     RMS=    0.6890384302E-02
guidesymcheck> mean and sd:         0.4383090006        0.4002284833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8164484964        1.8164484964       -3.7661157369
guidesymcheck> mean and sd:         0.4701407289        0.4433355848 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.8335726627        2.6854747152       -3.9017946889
      62        2.1123156145        3.4056143131       -2.7992033343
guidesymcheck> suggest replacing atom       62 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61335 E=     -120.3257652737 steps=   76 RMS= 0.58559E-02                               t=     3699.5
guidesymcheck> suggest replacing atom       41 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61336 E=     -119.7230152148 steps=   58 RMS= 0.77551E-02                               t=     3699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61337 E=    -118.825384232157     steps=   88 RMS= 0.58740E-02 Markov E=    -120.604296989437     t=     3699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61338 E=    -120.612633698208     steps=   87 RMS= 0.57708E-02 Markov E=    -120.604296989437     t=     3699.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.59189077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17143728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90414179     iterations=    21 aa      1.01038       -0.707481       -0.310766    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.17068653     iterations=    15 aa     0.842614        -2.05077       -0.311245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69204536     iterations=    17 aa      1.55703        0.596974        -1.76710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92851714     iterations=    11 aa      1.31877        0.882766         1.25701    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.17143728     iterations=    13 aa    -0.477084       -0.816525        0.440666    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53277794     iterations=     7 aa     -1.82250        -1.11501       -0.153401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84015978     iterations=     9 aa     0.425412       -0.246025E-01    0.800057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17068653     iterations=     8 aa     0.407540         1.04515        -1.90090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85717665     iterations=     9 aa     0.799780        -1.28968        0.661993    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.45931582     iterations=     8 aa     0.175174         1.65432         1.75623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85430205     iterations=    22 aa      2.38080         2.20674       -0.233309    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53277794     iterations=     6 aa     0.965020        -1.15384        -2.72402    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53277794     iterations=    10 aa    -0.935869        -1.96724        0.520234    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53277794     iterations=     7 aa     0.282926         1.03441         1.13543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78389751     iterations=    11 aa     -1.01716        0.450514E-01    0.883592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85717665     iterations=    22 aa     0.132376        -1.47672       -0.893056E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85430205     iterations=    23 aa     -2.55438        -1.56839        0.178032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75143921     iterations=     5 aa      1.03907       -0.881849        0.641106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69204536     iterations=     8 aa      1.71784        -1.10680         1.53403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17143728     iterations=    17 aa    -0.883847       -0.377758       -0.739244    
guidesymopt> BEST orientation guidesym value     -20.53277794     for aa     0.9650200159        -1.153840820        -2.724018635     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6126337     RMS=    0.5770759544E-02
guidesymcheck> mean and sd:         0.4898153224        0.4883613681 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.3196277112        2.3196277112       -2.8119220434
guidesymcheck> mean and sd:         0.4328983994        0.4062657236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.9742859011        2.6853491899       -3.7760147449
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61339 E=    -120.604036064660     steps=   71 RMS= 0.56492E-02 Markov E=    -120.612633698208     t=     3699.7
guidesymopt> initial guidesym value for identity orientation=    -19.28660759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08325766    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08325766     iterations=    11 aa     0.463454       -0.861801       -0.509973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61296854     iterations=    10 aa    -0.711085        -2.61231        -1.76493    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52483033     iterations=    13 aa      2.84168        -1.42041         1.59878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06619209     iterations=    14 aa     0.772074E-01     1.00969        -1.39856    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52483033     iterations=    15 aa      3.74831        0.143262         1.22994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83457998     iterations=    15 aa    -0.730267        -1.64075        -2.53642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69940866     iterations=     9 aa     0.690597         1.60789       -0.829757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83457998     iterations=     9 aa    -0.289117E-01    -1.50871        -1.94613    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69258268     iterations=    14 aa     -1.52408       -0.852547         1.00890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71745172     iterations=     7 aa    -0.149742         1.39902       -0.175258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.46670529     iterations=    12 aa    -0.699691E-02    -2.74493       -0.929591    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52483033     iterations=    17 aa      1.11462       -0.166055        -1.47892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06356568     iterations=    11 aa      1.18482       -0.574482E-01     1.61056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86285185     iterations=     9 aa    -0.636863       -0.361312       -0.122401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85629050     iterations=    13 aa     -1.28659         1.34440         2.34121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69940866     iterations=    10 aa     0.825311        -1.25363        0.698873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06619209     iterations=     8 aa     -1.45964        -2.15468        -1.24047    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52483033     iterations=    18 aa      1.12476       -0.380785        -1.79328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87137975     iterations=    22 aa    -0.362266       -0.996249        -2.56166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08325766     iterations=    10 aa     -2.25610        0.304545        0.738477    
guidesymopt> BEST orientation guidesym value     -20.52483033     for aa      1.114617344       -0.1660549653        -1.478918710     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6040361     RMS=    0.5649162125E-02
guidesymcheck> mean and sd:         0.4853646788        0.4865747477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.2286585797        2.2286585797       -2.8114859440
guidesymcheck> mean and sd:         0.4131352376        0.3623176569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6443986598        1.8161832863       -3.1047066589
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61340 E=    -119.916962308054     steps=  104 RMS= 0.66653E-02 Markov E=    -120.604036064660     t=     3699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61341 E=    -119.481567072655     steps=  135 RMS= 0.73695E-02 Markov E=    -120.604036064660     t=     3699.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61342 E=    -119.636435054457     steps=   99 RMS= 0.69525E-02 Markov E=    -120.604036064660     t=     3699.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61343 E=    -119.675706154898     steps=   90 RMS= 0.66846E-02 Markov E=    -120.604036064660     t=     3700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61344 E=    -120.306837156153     steps=   72 RMS= 0.68447E-02 Markov E=    -120.604036064660     t=     3700.0
guidesymopt> initial guidesym value for identity orientation=    -19.65817960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73612368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73612368     iterations=    15 aa     -2.27738        0.445142        -1.00793    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84469177     iterations=    16 aa    -0.677344        -1.86373        0.232529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09898390     iterations=     9 aa     0.413171        -1.02112       -0.462352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98174479     iterations=    11 aa     -2.44387       -0.214002        0.452240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83287298     iterations=     8 aa     -1.57403        0.697575         1.47260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03649770     iterations=    14 aa     0.700302         1.51692         2.19068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18501656     iterations=    32 aa      2.24305       -0.470978        0.779052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93082609     iterations=    14 aa     0.289653       -0.366650        -1.31403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18501656     iterations=    13 aa    -0.493757        0.831033       -0.222853    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09417485     iterations=     6 aa      2.25498        0.325928        0.807961    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73612368     iterations=    13 aa    -0.382886         1.20223         2.09745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57718973     iterations=    10 aa     0.177897        0.438709        -1.18589    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73612368     iterations=    16 aa    -0.806782        -2.02884        0.563841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83965684     iterations=    12 aa     -2.14322       -0.411781         1.76340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18501656     iterations=    17 aa     -2.80468        -1.13971        -1.52679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18501656     iterations=    13 aa     0.137469         1.05497        -1.43899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75517027     iterations=    11 aa    -0.320541        0.196990        -1.77691    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73612368     iterations=    13 aa    -0.428364        -2.19210        0.768929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03376353     iterations=    13 aa     0.924348         1.60625        0.611794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57718973     iterations=     7 aa      2.77227       -0.768435        0.575460    
guidesymopt> BEST orientation guidesym value     -20.73612368     for aa     0.9847101105        0.3233331746       -0.7115616447     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3068372     RMS=    0.6844673369E-02
guidesymcheck> mean and sd:         0.4358080704        0.4022216297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.9600573159        1.9600573159       -2.5852757909
guidesymcheck> mean and sd:         0.4445107815        0.4255121310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.2369820073        3.2791788208       -3.8985221617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61345 E=    -120.577570229397     steps=  110 RMS= 0.74891E-02 Markov E=    -120.306837156153     t=     3700.1
guidesymopt> initial guidesym value for identity orientation=    -19.73369724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46737750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46737750     iterations=     7 aa      1.33959        -1.61372       -0.806501E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46737750     iterations=     9 aa     -1.00944        -2.18576        -1.25426    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17182518     iterations=    15 aa     -1.37308         2.29906         1.03829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67834148     iterations=    11 aa    -0.767253       -0.898344         1.17177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30579611     iterations=    14 aa     0.487333        -1.21803         2.13136    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74633290     iterations=    13 aa     -1.08423         2.85491        -1.50245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46737750     iterations=    10 aa     -1.03860        0.345500        0.994429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30579611     iterations=    10 aa      2.07247        -1.53420        -1.45492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46737750     iterations=    10 aa    -0.605082        0.852502       -0.149294    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71111709     iterations=    14 aa    -0.156620       -0.163679E-02   -0.256644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74633290     iterations=    23 aa      2.00701        -2.08147         1.47480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46411841     iterations=    11 aa      1.10645        0.353461       -0.885819    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74633290     iterations=    21 aa     -2.20020         1.19970        -1.17543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30579611     iterations=     9 aa      2.17286        -1.21484        -1.36028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88540153     iterations=    10 aa     0.599168       -0.403169       -0.587183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24527174     iterations=    12 aa     0.828998       -0.587064        0.630358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71111709     iterations=    15 aa      2.05051         2.21298        0.149274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81493080     iterations=     8 aa     -1.93041       -0.767364         1.09148    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66366872     iterations=    12 aa     0.999661        -2.15604        0.225190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96723791     iterations=    10 aa    -0.701774       -0.682014        -2.54143    
guidesymopt> BEST orientation guidesym value     -20.74633290     for aa     -2.200196994         1.199695533        -1.175433425     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5775702     RMS=    0.7489073312E-02
guidesymcheck> mean and sd:         0.4324678621        0.3417892845 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4878171508        1.4878171508       -2.9862552869
      62        1.6378624960        1.6378624960       -3.4340581900
guidesymcheck> suggest replacing atom       62 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61346 E=     -120.0160735037 steps=   99 RMS= 0.63802E-02                               t=     3700.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61347 E=     -119.4639371498 steps=   48 RMS= 0.75406E-02                               t=     3700.3
guidesymcheck> mean and sd:         0.4594413021        0.4106246090 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.8456880534        2.5582112329       -3.5921741184
      62        2.0276253637        3.6654878597       -3.5254365802
guidesymcheck> suggest replacing atom       62 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61348 E=     -120.1288811083 steps=   89 RMS= 0.53819E-02                               t=     3700.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61349 E=     -119.7804745847 steps=  108 RMS= 0.71768E-02                               t=     3700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61350 E=    -119.464424074553     steps=  108 RMS= 0.65491E-02 Markov E=    -120.577570229397     t=     3700.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61351 E=    -119.259823076988     steps=  100 RMS= 0.74482E-02 Markov E=    -120.577570229397     t=     3700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61352 E=    -119.349025020106     steps=  123 RMS= 0.79345E-02 Markov E=    -120.577570229397     t=     3700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61353 E=    -120.389917708335     steps=   78 RMS= 0.68986E-02 Markov E=    -120.577570229397     t=     3700.6
guidesymopt> initial guidesym value for identity orientation=    -19.59183529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23201112    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29183758     iterations=    16 aa     -2.25113        0.993663        -1.13149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63238127     iterations=    17 aa      2.72326        -1.17906       -0.348806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23201112     iterations=    23 aa      1.14810        0.530643E-02     1.69570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16527066     iterations=    11 aa     -1.12324       -0.222670         1.90561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50519822     iterations=     7 aa    -0.662392        0.755159E-01    -2.96560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16527066     iterations=     7 aa      2.27415         1.35709         1.35599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.53727897     iterations=    10 aa    -0.522531E-01    0.688684        -2.63475    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.29183758     iterations=    12 aa     0.936562        0.287421       -0.686063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23201112     iterations=    12 aa      1.16576        0.684158E-01     1.79065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16527066     iterations=    11 aa     -1.13846       -0.598294         2.40287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70177958     iterations=     9 aa    -0.629087         1.54097        0.785188    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03574157     iterations=     7 aa    -0.627748         2.46185        0.789403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16527066     iterations=    15 aa      1.85847        -1.17793        0.324156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23201112     iterations=    14 aa     0.611934         2.25306        -1.00063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.50519822     iterations=     9 aa      2.28854         1.60848       -0.447143    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.29183758     iterations=    18 aa     -1.64348        -1.43760        0.548980E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.29183758     iterations=     8 aa    -0.733120         1.15588         2.61913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53727897     iterations=     7 aa     0.968169        -2.66636       -0.641460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66891151     iterations=     8 aa     -2.07969        -1.67295        0.887197    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05768716     iterations=    11 aa     0.610326       -0.604832       -0.947162E-01
guidesymopt> BEST orientation guidesym value     -20.29183758     for aa     0.9365623130        0.2874211530       -0.6860630623     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3899177     RMS=    0.6898607710E-02
guidesymcheck> mean and sd:         0.5397274728        0.4850393909 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      62        2.0136230886        2.0136230886       -3.3548799632
      45        2.0917858374        2.0917858374       -3.4772839308
      41        2.3643409881        2.3643409881       -3.6749173375
guidesymcheck> suggest replacing atom       41 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61354 E=     -119.7501116155 steps=   84 RMS= 0.52701E-02                               t=     3700.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61355 E=     -119.0962044873 steps=   60 RMS= 0.67142E-02                               t=     3700.7
guidesymcheck> mean and sd:         0.4944139195        0.4284666492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.6944077677        3.4112326272       -3.2807527613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61356 E=    -118.816687523940     steps=  137 RMS= 0.74680E-02 Markov E=    -120.389917708335     t=     3700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61357 E=    -120.389910700387     steps=   66 RMS= 0.69811E-02 Markov E=    -120.389917708335     t=     3700.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61358 E=    -120.387191145173     steps=   92 RMS= 0.79991E-02 Markov E=    -120.389910700387     t=     3700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61359 E=    -120.110684529764     steps=   59 RMS= 0.75536E-02 Markov E=    -120.387191145173     t=     3700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61360 E=    -119.530020595366     steps=  142 RMS= 0.51740E-02 Markov E=    -120.387191145173     t=     3701.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61361 E=    -119.062757186267     steps=   96 RMS= 0.77565E-02 Markov E=    -120.387191145173     t=     3701.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61362 E=    -120.124730204173     steps=  105 RMS= 0.67576E-02 Markov E=    -120.387191145173     t=     3701.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61363 E=    -119.332448128970     steps=  118 RMS= 0.67821E-02 Markov E=    -120.387191145173     t=     3701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61364 E=    -119.818527668303     steps=   70 RMS= 0.76726E-02 Markov E=    -120.387191145173     t=     3701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61365 E=    -120.115649610934     steps=  126 RMS= 0.65700E-02 Markov E=    -120.387191145173     t=     3701.3
guidesymopt> initial guidesym value for identity orientation=    -20.27652784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56278970    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68990120     iterations=    12 aa      2.14254       -0.693433        0.439199    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68990120     iterations=     8 aa     -1.01390       -0.456131E-01     1.40018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22652782     iterations=     7 aa     -1.30866       -0.898154        -1.93035    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68990120     iterations=    10 aa      1.60607        -1.52718       -0.505684E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57875538     iterations=    13 aa    -0.951506        0.379907        -2.34337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00000692     iterations=    12 aa     0.910481        0.873856        -1.26214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22652782     iterations=    10 aa    -0.448773        -1.27236       -0.909042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29862105     iterations=     8 aa     -1.33226        0.825952         1.35851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60838828     iterations=    11 aa     -1.40540        0.834908       -0.665482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28500264     iterations=    15 aa      1.14510         2.41741       -0.828026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26014088     iterations=    12 aa    -0.408749        0.613738       -0.379079E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60305933     iterations=    17 aa      1.36125         2.08478        -1.33060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60838828     iterations=    12 aa      1.30308         1.07588         1.23651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22652782     iterations=     7 aa    -0.171154        -1.30269       -0.556120    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02299959     iterations=     9 aa     -2.08704       -0.642048       -0.405997    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02299959     iterations=    23 aa     0.136131         1.08120         1.44569    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02299959     iterations=    11 aa     0.330887        0.989130         1.08975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60305933     iterations=     9 aa     -1.08845         1.81592       -0.147780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60305933     iterations=     8 aa     -1.72820         1.24807        0.334250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68990120     iterations=    18 aa    -0.949927       -0.966715         2.71042    
guidesymopt> BEST orientation guidesym value     -21.02299959     for aa     -2.087036856       -0.6420484411       -0.4059965055     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1156496     RMS=    0.6569964351E-02
guidesymcheck> mean and sd:         0.4174302520        0.3449978670 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.4616205546        1.4616205546       -3.0378402330
      12        1.4781226064        1.4781226064       -3.9115842000
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61366 E=     -119.6380723654 steps=   58 RMS= 0.68206E-02                               t=     3701.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61367 E=     -118.8305740446 steps=   56 RMS= 0.67570E-02                               t=     3701.4
guidesymcheck> mean and sd:         0.4582806345        0.4480290666 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.8767834748        2.7238999756       -2.9110113132
      12        2.2011782743        3.6793008807       -3.5488724079
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61368 E=     -119.2683283392 steps=   93 RMS= 0.75720E-02                               t=     3701.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61369 E=     -120.1158450490 steps=   44 RMS= 0.55787E-02                               t=     3701.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61370 E=    -120.687195915597     steps=  158 RMS= 0.52278E-02 Markov E=    -120.115649610934     t=     3701.6
guidesymopt> initial guidesym value for identity orientation=    -20.10846450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78523255    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90608476     iterations=     7 aa     -2.04852       -0.682617       -0.470186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16982911     iterations=    11 aa     -2.36165        -1.03098        0.618824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36256417     iterations=    18 aa      1.61480        -1.02688         1.70151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75722828     iterations=    15 aa      2.45928       -0.446259        -1.08696    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75722828     iterations=    21 aa    -0.991771         2.28922         1.07979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31701230     iterations=     9 aa     -1.41501        -2.05169       -0.892728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28125935     iterations=     6 aa    -0.386809        -1.53652         2.50901    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93053600     iterations=    10 aa      1.07965       -0.670726         1.75316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36256417     iterations=    18 aa     0.815158E-01     1.54505        0.144197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31701230     iterations=     7 aa     -1.03991        0.103218         2.12958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64261311     iterations=    17 aa     0.879676        -1.28511         2.48936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75722828     iterations=    10 aa    -0.908256       -0.318233        -1.05137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28125935     iterations=     8 aa     0.886715        -2.09605        -1.22332    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36256417     iterations=     9 aa     -1.09476         1.30718         1.30331    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90608476     iterations=    12 aa     -1.37735         2.62470        -1.60920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10981580     iterations=    15 aa     0.369044         1.80628        -1.80388    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90608476     iterations=    13 aa     -1.67346        -1.30694       -0.698943E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21811992     iterations=     8 aa     -1.99615         2.40100        0.489911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13683639     iterations=     9 aa    -0.361467E-01    -3.15195        0.128380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43804553     iterations=     6 aa     -1.70340       -0.805102E-01    0.109119    
guidesymopt> BEST orientation guidesym value     -20.90608476     for aa     -1.673456232        -1.306939670       -0.6989429221E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6871959     RMS=    0.5227831557E-02
guidesymcheck> mean and sd:         0.4580785550        0.4421684671 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.8528206354        1.8528206354       -3.5810611522
      23        2.5697487340        2.5697487340       -3.7204305511
guidesymcheck> suggest replacing atom       23 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61371 E=     -121.1723373383 steps=  111 RMS= 0.61182E-02                               t=     3701.7
guidesymcheck> suggest replacing atom       18 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61372 E=     -119.6304435681 steps=   73 RMS= 0.73430E-02                               t=     3701.7
guidesymcheck> mean and sd:         0.4353515689        0.3633446442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6214869404        1.9235844332       -3.1169830957
guidesymcheck> new minimum improves the energy from     -120.6871959     to     -121.1723373    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61373 E=    -120.371604621761     steps=   69 RMS= 0.69251E-02 Markov E=    -121.172337338299     t=     3701.8
guidesymopt> initial guidesym value for identity orientation=    -19.96650209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76665055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69178081     iterations=    11 aa      1.53183        -1.53594        0.132485E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69178081     iterations=    14 aa     -1.12526       -0.304746         1.92726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35553383     iterations=    10 aa     0.839844       -0.802863        -1.78920    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96094336     iterations=     7 aa    -0.905378         1.20230       -0.581342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85431664     iterations=     9 aa      1.48834         1.26695        -2.04900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49040995     iterations=     7 aa     0.213248        -1.90823        -2.15193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05789072     iterations=     8 aa      2.23431         1.93984        0.195832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59646554     iterations=    15 aa     0.740189       -0.485551        0.796994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18665395     iterations=     9 aa     -1.88872        0.306852       -0.663080    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85324217     iterations=    11 aa     -2.26332        0.787042        -1.16599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63454358     iterations=     8 aa     -1.22763        0.150615        -1.50661    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85324217     iterations=     7 aa      1.14794       -0.335141        -1.82321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59646554     iterations=    10 aa     -2.47743        0.152540        0.922585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49040995     iterations=    11 aa    -0.292051        -2.13271        -2.44158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66903625     iterations=    13 aa     -1.15426        -1.15543         2.59693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96094336     iterations=     8 aa     -1.38636        -1.29590         2.01615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18665395     iterations=    10 aa      1.30098       -0.367221        -1.01826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27706838     iterations=    14 aa    -0.290789        0.611840        -1.36783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27706838     iterations=     6 aa    -0.650207       -0.999501E-01     1.10310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37724273     iterations=    20 aa     -1.54886        0.666129         1.98094    
guidesymopt> BEST orientation guidesym value     -20.85324217     for aa      1.147938114       -0.3351414856        -1.823214414     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1723373     RMS=    0.6925129145E-02
guidesymcheck> mean and sd:         0.4623496223        0.3969139744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.1519758138        2.1519758138       -3.5601382105
guidesymcheck> mean and sd:         0.4698524593        0.3921479907 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7239699285        3.8759457423       -3.5601382105
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61374 E=    -121.206469031460     steps=  112 RMS= 0.67482E-02 Markov E=    -121.172337338299     t=     3701.9
guidesymopt> initial guidesym value for identity orientation=    -19.92167924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58830686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19929938     iterations=    17 aa     0.726507        -1.58798        -2.43476    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58830686     iterations=    12 aa     0.848409       -0.906533         2.57852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26432550     iterations=     7 aa     -2.13046       -0.173391        -1.91241    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67778031     iterations=    10 aa      1.15689         1.07524        -2.83978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84106049     iterations=     8 aa     -1.53576         1.62532         1.51725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10716142     iterations=     9 aa     0.517847         1.95134         1.39820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33397001     iterations=     7 aa    -0.189109         2.22721        -1.93786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43142080     iterations=    14 aa      1.50564         1.36220        0.507519E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26432550     iterations=    14 aa     0.370901         1.43692       -0.211118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04470026     iterations=     7 aa     -2.61511        -1.63974        0.132681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99865044     iterations=    10 aa     0.840830        -2.01084        0.954348    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88031974     iterations=    14 aa    -0.613912E-01     1.14775         1.57974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26432550     iterations=    10 aa      1.69563        0.545736        -1.76939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15714422     iterations=     8 aa    -0.959498        -2.20367       -0.692238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21021141     iterations=     7 aa      2.46203       -0.533769        0.160191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67778031     iterations=     9 aa     -1.11666       -0.289729E-01     1.42404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84106049     iterations=    14 aa    -0.632506        -1.09309       -0.154262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13030950     iterations=     5 aa     -2.09375       -0.287345         1.39202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00667979     iterations=    12 aa    -0.203636       -0.184359        0.965281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04470026     iterations=    17 aa     0.850629E-01    0.114169         2.78898    
guidesymopt> BEST orientation guidesym value     -20.88031974     for aa    -0.6139123410E-01     1.147746922         1.579742743     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2064690     RMS=    0.6748183154E-02
guidesymcheck> mean and sd:         0.4491347358        0.3972121054 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8345677368        1.8345677368       -3.4842991988
guidesymcheck> mean and sd:         0.4560180328        0.4147967622 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7105936812        3.5451614181       -3.4842991988
      12        1.8703040016        2.6161428505       -3.6454061208
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61375 E=     -121.2136893127 steps=  118 RMS= 0.71577E-02                               t=     3702.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61376 E=     -120.8936190536 steps=  163 RMS= 0.73724E-02                               t=     3702.1
guidesymcheck> new minimum improves the energy from     -121.2064690     to     -121.2136893    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61377 E=    -120.418753019845     steps=   70 RMS= 0.63132E-02 Markov E=    -121.213689312748     t=     3702.1
guidesymopt> initial guidesym value for identity orientation=    -19.93193956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57548036    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51389917     iterations=    10 aa      2.21143         1.66776        -1.34554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30851700     iterations=     9 aa     -1.05357        -1.67396         1.51894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05279489     iterations=     9 aa     0.110165        0.494083E-01     1.85692    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85673612     iterations=    20 aa    -0.298555         1.18207         1.91549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17582088     iterations=    15 aa     -2.93145       -0.483005        -1.31395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39640798     iterations=    12 aa      1.65633         1.17468       -0.691912E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84860667     iterations=    13 aa      2.72871       -0.663131        0.533921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69044651     iterations=    14 aa      1.62500        -1.36781        0.739522E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57548036     iterations=    15 aa      1.96561         1.19843       -0.372042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30851700     iterations=     9 aa    -0.760968E-01    -2.04935        -2.33825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06090967     iterations=    17 aa     -1.13014         1.20494        -1.82210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51389917     iterations=    13 aa      2.80639         1.06769        -1.42977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39640798     iterations=    11 aa     -1.20796        0.891222E-01    -1.32257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51389917     iterations=    11 aa     0.557023         2.31856       -0.841760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06304830     iterations=     8 aa     0.203811       -0.403451         2.65563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39640798     iterations=    13 aa     -1.22429        0.538577        -1.90528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06090967     iterations=    11 aa    -0.436072E-01     2.18835         1.71663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69044651     iterations=     6 aa    -0.473571        0.921693       -0.608583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97017166     iterations=     8 aa     0.214165       -0.903606E-01    -2.87595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05279489     iterations=     9 aa    -0.685034         2.99225       -0.118866    
guidesymopt> BEST orientation guidesym value     -20.85673612     for aa    -0.2985546002         1.182066135         1.915488974     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2136893     RMS=    0.6313157776E-02
guidesymcheck> mean and sd:         0.4538959904        0.3970966893 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.6755294233        1.6755294233       -3.7389587195
      18        1.6952344647        1.6952344647       -3.4797448235
guidesymcheck> suggest replacing atom       18 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61378 E=     -119.5447634276 steps=   78 RMS= 0.76731E-02                               t=     3702.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61379 E=     -119.9522015889 steps=   67 RMS= 0.76718E-02                               t=     3702.2
guidesymcheck> mean and sd:         0.4651441202        0.4364908749 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.8590140151        3.5542484798       -2.9896844675
      12        1.9616951049        2.8352106299       -2.8173196626
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61380 E=     -119.6672966002 steps=   76 RMS= 0.51233E-02                               t=     3702.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61381 E=     -120.7495511839 steps=  151 RMS= 0.66139E-02                               t=     3702.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61382 E=    -119.896233535627     steps=  117 RMS= 0.66228E-02 Markov E=    -121.213689312748     t=     3702.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61383 E=    -121.166871842979     steps=   89 RMS= 0.78606E-02 Markov E=    -121.213689312748     t=     3702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61384 E=    -120.703120634445     steps=   86 RMS= 0.69570E-02 Markov E=    -121.213689312748     t=     3702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61385 E=    -121.211592754611     steps=   55 RMS= 0.71350E-02 Markov E=    -121.213689312748     t=     3702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61386 E=    -121.005318129460     steps=   88 RMS= 0.63362E-02 Markov E=    -121.211592754611     t=     3702.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61387 E=    -119.980335405353     steps=   93 RMS= 0.58711E-02 Markov E=    -121.211592754611     t=     3702.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61388 E=    -120.411443808223     steps=   70 RMS= 0.76693E-02 Markov E=    -121.211592754611     t=     3702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61389 E=    -120.575596278294     steps=  100 RMS= 0.54715E-02 Markov E=    -121.211592754611     t=     3702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61390 E=    -121.209681001349     steps=   54 RMS= 0.75128E-02 Markov E=    -121.211592754611     t=     3702.8
guidesymopt> initial guidesym value for identity orientation=    -19.91941061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57759114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47347417     iterations=    11 aa     0.676631       -0.590883        0.508430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41199783     iterations=    16 aa      2.14544       -0.859504        -1.26175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82370603     iterations=     9 aa     0.583633        0.360229        -2.79693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08966277     iterations=    10 aa     0.908275       -0.528376       -0.672059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83257759     iterations=    11 aa    -0.776671       -0.975961       -0.384479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26771457     iterations=    14 aa     0.134948         1.47161        0.467053E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41199783     iterations=    13 aa      1.05240         1.76735        0.426983    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88308201     iterations=    14 aa    -0.910711         3.07125        -1.59921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47347417     iterations=    11 aa    -0.867098       -0.852581        -2.50775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19799835     iterations=    17 aa     -1.63409       -0.970056        0.239195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14110894     iterations=    11 aa    -0.166755        0.829519       -0.155758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14110894     iterations=     9 aa    -0.249402        0.807605        0.343342E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.88308201     iterations=    20 aa     0.123887         1.09377         1.28092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41199783     iterations=    22 aa      1.91803        -1.64745        -1.54803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57759114     iterations=    17 aa    -0.286835       -0.846082        0.634594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47098672     iterations=    10 aa      1.06970        0.594109         2.16439    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88308201     iterations=    13 aa    -0.745494         1.17450         2.45022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47098672     iterations=     7 aa    -0.198587         2.30928       -0.870003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09613509     iterations=     8 aa     -2.02379        0.879508E-01     1.17129    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10072848     iterations=     8 aa     -1.78065         1.23658        -1.04795    
guidesymopt> BEST orientation guidesym value     -20.88308201     for aa    -0.7454939961         1.174499120         2.450223154     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2096810     RMS=    0.7512819760E-02
guidesymcheck> mean and sd:         0.4490149943        0.3925677059 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8595594356        1.8595594356       -3.4875997299
guidesymcheck> mean and sd:         0.4575692042        0.4103926145 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7626754273        3.6222348629       -3.4875997299
      12        1.8252876031        2.6068819809       -3.6488740528
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61391 E=     -121.2142890783 steps=  110 RMS= 0.66170E-02                               t=     3702.9
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61392 E=     -120.7476587957 steps=  158 RMS= 0.78730E-02                               t=     3703.0
guidesymcheck> new minimum improves the energy from     -121.2096810     to     -121.2142891    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61393 E=    -121.206913830121     steps=   78 RMS= 0.60679E-02 Markov E=    -121.214289078349     t=     3703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61394 E=    -120.207726930563     steps=   67 RMS= 0.75238E-02 Markov E=    -121.206913830121     t=     3703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61395 E=    -121.212143979576     steps=   45 RMS= 0.63645E-02 Markov E=    -121.206913830121     t=     3703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61396 E=    -119.459894031914     steps=  144 RMS= 0.74206E-02 Markov E=    -121.212143979576     t=     3703.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61397 E=    -119.491865302687     steps=  116 RMS= 0.77380E-02 Markov E=    -121.212143979576     t=     3703.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61398 E=    -120.167817934492     steps=   80 RMS= 0.63261E-02 Markov E=    -121.212143979576     t=     3703.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61399 E=    -120.394554776942     steps=   74 RMS= 0.54933E-02 Markov E=    -121.212143979576     t=     3703.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61400 E=    -120.092768856125     steps=   85 RMS= 0.63173E-02 Markov E=    -121.212143979576     t=     3703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61401 E=    -120.509752675345     steps=   68 RMS= 0.48059E-02 Markov E=    -121.212143979576     t=     3703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61402 E=    -120.030281389250     steps=   66 RMS= 0.71067E-02 Markov E=    -121.212143979576     t=     3703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61403 E=    -120.910109092266     steps=  116 RMS= 0.51434E-02 Markov E=    -121.212143979576     t=     3703.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61404 E=    -118.890455712659     steps=  111 RMS= 0.79788E-02 Markov E=    -121.212143979576     t=     3703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61405 E=    -120.999922884784     steps=   64 RMS= 0.48705E-02 Markov E=    -121.212143979576     t=     3703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61406 E=    -120.015108298979     steps=   56 RMS= 0.60721E-02 Markov E=    -121.212143979576     t=     3703.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61407 E=    -120.793279164242     steps=  194 RMS= 0.65144E-02 Markov E=    -121.212143979576     t=     3703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61408 E=    -120.080108661956     steps=  134 RMS= 0.63548E-02 Markov E=    -121.212143979576     t=     3703.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61409 E=    -121.287903768625     steps=   71 RMS= 0.63843E-02 Markov E=    -121.212143979576     t=     3703.8
guidesymopt> initial guidesym value for identity orientation=    -19.99554723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02741314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42345039     iterations=    14 aa     -1.55212         1.54430       -0.112705    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36893833     iterations=    16 aa     0.150359        -1.30864         1.79657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13696480     iterations=    19 aa      2.13726         1.79714        0.837843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11058667     iterations=    13 aa     -1.17480        -1.77587         1.78834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30930428     iterations=    18 aa     -2.01605        0.367309         2.23902    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54162201     iterations=    10 aa      1.45731        -1.52216       -0.154973E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30930428     iterations=    13 aa     0.213331        -1.66052        0.357258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97938044     iterations=     8 aa    -0.570417         1.81800        0.854181    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93423463     iterations=    15 aa     0.360993       -0.420337         2.43635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30804539     iterations=     9 aa     0.981754        -1.23802        -1.34546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48534766     iterations=    15 aa      2.21229         1.79684        -1.22674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48534766     iterations=    11 aa     0.131495         2.42705       -0.664573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54162201     iterations=     7 aa      2.27562        0.139991        0.979119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11058667     iterations=    13 aa     0.854359        -1.27021        -1.08982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14890125     iterations=    12 aa     -2.99645        -1.36653       -0.183721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14890125     iterations=    10 aa     0.254425E-01    0.283015        -2.93079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97988951     iterations=    15 aa     0.182506         1.48402        0.477436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27356668     iterations=    10 aa     0.622984       -0.961941        -1.09241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54162201     iterations=    12 aa      2.13744       -0.458192        0.684599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14890125     iterations=    14 aa    -0.180215        0.703132E-01   -0.365562    
guidesymopt> BEST orientation guidesym value     -21.02741314     for aa     0.2614885452         1.038956563         1.053497597     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2879038     RMS=    0.6384315485E-02
guidesymcheck> mean and sd:         0.4462366650        0.3849764404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7055217028        1.7055217028       -3.5981239990
guidesymcheck> mean and sd:         0.4505780333        0.3956577993 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.6405374153        2.4654606689       -3.7579434642
      18        1.6782846401        3.3838063428       -3.5981239990
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61410 E=     -119.8127790051 steps=   48 RMS= 0.79408E-02                               t=     3703.9
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61411 E=     -121.2876340530 steps=  111 RMS= 0.62405E-02                               t=     3704.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61412 E=    -120.644214466702     steps=  110 RMS= 0.75124E-02 Markov E=    -121.287903768625     t=     3704.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61413 E=    -120.340762393883     steps=  150 RMS= 0.77041E-02 Markov E=    -121.287903768625     t=     3704.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61414 E=    -121.288182469304     steps=   66 RMS= 0.74253E-02 Markov E=    -121.287903768625     t=     3704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61415 E=    -120.698353005091     steps=   99 RMS= 0.58807E-02 Markov E=    -121.288182469304     t=     3704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61416 E=    -119.722673010872     steps=   63 RMS= 0.75200E-02 Markov E=    -121.288182469304     t=     3704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61417 E=    -120.787103094749     steps=  154 RMS= 0.66676E-02 Markov E=    -121.288182469304     t=     3704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61418 E=    -120.713569287426     steps=  124 RMS= 0.78127E-02 Markov E=    -121.288182469304     t=     3704.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61419 E=    -120.160376906272     steps=   91 RMS= 0.76763E-02 Markov E=    -121.288182469304     t=     3704.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61420 E=    -121.288550622368     steps=  156 RMS= 0.70096E-02 Markov E=    -121.288182469304     t=     3704.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61421 E=    -121.281766903634     steps=   78 RMS= 0.68649E-02 Markov E=    -121.288550622368     t=     3704.6
guidesymopt> initial guidesym value for identity orientation=    -19.99808067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47502009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35856331     iterations=    12 aa      2.01529         1.82617         1.46635    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47502009     iterations=    19 aa     0.847304       -0.664434        0.129254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.28243119     iterations=     9 aa     0.465318        0.960703        0.762129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18115110     iterations=    10 aa    -0.471574       -0.745004         2.83021    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18115110     iterations=     9 aa    -0.633088       -0.217386         1.55142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25184161     iterations=    15 aa      1.82880        0.485397        -2.06333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56598746     iterations=    13 aa     0.713130         2.14456        0.392276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28885628     iterations=     9 aa     0.448012        0.116681       -0.695136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23174120     iterations=    23 aa      1.25783        0.200690         2.04309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10879108     iterations=     9 aa     -3.00645        0.219722        0.145915    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.28243119     iterations=     7 aa     -1.89945         1.83688        -1.50254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19717937     iterations=     8 aa      1.02896        0.580952        -1.80620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35394104     iterations=     7 aa     0.545396         1.34656         2.47237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37890222     iterations=    11 aa     -2.09691        -2.05421        -1.29170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37890222     iterations=    12 aa    -0.545610        0.631064       -0.269941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37890222     iterations=     9 aa     0.963187E-01    0.960379        -1.78618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32341537     iterations=     9 aa    -0.556888        -2.09112         1.95469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82270804     iterations=    14 aa      1.76410         1.49763        -1.05891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28885628     iterations=    13 aa     -2.46237         1.53066       -0.614518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47502009     iterations=    13 aa      1.12533         1.05393         2.57552    
guidesymopt> BEST orientation guidesym value     -21.28243119     for aa     0.4653184548        0.9607032766        0.7621291468     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2817669     RMS=    0.6864912385E-02
guidesymcheck> mean and sd:         0.4040330891        0.3974413089 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7622974103        1.7622974103       -3.8184273098
      62        1.8659874717        1.8659874717       -3.6360330878
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61422 E=     -120.0141409723 steps=   73 RMS= 0.63035E-02                               t=     3704.7
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61423 E=     -120.0088102137 steps=  125 RMS= 0.74761E-02                               t=     3704.7
guidesymcheck> mean and sd:         0.3906937863        0.3733908361 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.6809002777        2.7588475700       -3.3096818557
      62        1.7314515813        3.5974390530       -3.1465224093
guidesymcheck> suggest replacing atom       62 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61424 E=     -120.4032036583 steps=  128 RMS= 0.77787E-02                               t=     3704.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61425 E=     -120.0126703847 steps=   66 RMS= 0.79311E-02                               t=     3704.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61426 E=    -119.963558195053     steps=   71 RMS= 0.55911E-02 Markov E=    -121.281766903634     t=     3704.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61427 E=    -121.140395386160     steps=   70 RMS= 0.72082E-02 Markov E=    -121.281766903634     t=     3704.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61428 E=    -121.280956548467     steps=   69 RMS= 0.72133E-02 Markov E=    -121.281766903634     t=     3705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61429 E=    -119.488462618106     steps=   89 RMS= 0.52744E-02 Markov E=    -121.280956548467     t=     3705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61430 E=    -120.219315356509     steps=   68 RMS= 0.64691E-02 Markov E=    -121.280956548467     t=     3705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61431 E=    -121.280096765088     steps=   73 RMS= 0.54818E-02 Markov E=    -121.280956548467     t=     3705.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61432 E=    -118.993531048733     steps=   56 RMS= 0.65701E-02 Markov E=    -121.280096765088     t=     3705.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61433 E=    -121.303840622573     steps=  101 RMS= 0.59979E-02 Markov E=    -121.280096765088     t=     3705.2
guidesymopt> initial guidesym value for identity orientation=    -19.99715377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31835616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02596165     iterations=    16 aa      1.06021        -2.26378        0.534027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44172793     iterations=    19 aa    -0.149590        -1.25761        -1.65800    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44172793     iterations=     8 aa     0.935285         2.21575        -1.39083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23321128     iterations=    13 aa      1.39430        0.979146        -1.48048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23321128     iterations=    22 aa    -0.759747E-01    -1.63849       -0.509388E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06303533     iterations=    13 aa     0.577483        -3.01814       -0.184176    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33612491     iterations=     9 aa    -0.168802        -2.55476         1.19234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35166326     iterations=    11 aa     -1.96996        0.494246E-01    -1.15668    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19299849     iterations=    11 aa      1.92998        -1.99770         1.59131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29572070     iterations=    16 aa      1.38201        0.785503        0.992242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35828902     iterations=     8 aa      1.92590         1.99331        -1.26952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42278300     iterations=    15 aa     0.457642       -0.900481       -0.720957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24164581     iterations=    13 aa     0.731882       -0.848149        -1.17934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21391320     iterations=     8 aa    -0.607671         3.17861       -0.672504    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80767451     iterations=    14 aa     -1.10041       -0.413153E-01    -3.00308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32300633     iterations=    13 aa     0.757906E-01    0.844230        -1.36890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21664906     iterations=    16 aa      2.28472         1.07180         1.27406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42278300     iterations=    12 aa     -2.05575        0.741132        0.414729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01135469     iterations=    16 aa      1.45653        0.995010        0.496649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06386984     iterations=    16 aa     0.298113        0.171213E-01     1.77307    
guidesymopt> BEST orientation guidesym value     -21.19299849     for aa      1.929976016        -1.997704795         1.591312485     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3038406     RMS=    0.5997938342E-02
guidesymcheck> mean and sd:         0.4171162122        0.4700276406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.9315435022        2.9315435022       -3.8270362406
guidesymcheck> mean and sd:         0.4046729456        0.3822945188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9516960109        3.7236870654       -3.6450319229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61434 E=    -121.304106571070     steps=   71 RMS= 0.59311E-02 Markov E=    -121.303840622573     t=     3705.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61435 E=    -120.541766962015     steps=  102 RMS= 0.66154E-02 Markov E=    -121.304106571070     t=     3705.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61436 E=    -119.786648607471     steps=   78 RMS= 0.77806E-02 Markov E=    -121.304106571070     t=     3705.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61437 E=    -120.933974982496     steps=   72 RMS= 0.79432E-02 Markov E=    -121.304106571070     t=     3705.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61438 E=    -120.052862453658     steps=  145 RMS= 0.45571E-02 Markov E=    -121.304106571070     t=     3705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61439 E=    -119.985158444722     steps=   65 RMS= 0.78584E-02 Markov E=    -121.304106571070     t=     3705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61440 E=    -120.417710585573     steps=  180 RMS= 0.73083E-02 Markov E=    -121.304106571070     t=     3705.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61441 E=    -120.456399700666     steps=   86 RMS= 0.72410E-02 Markov E=    -121.304106571070     t=     3705.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61442 E=    -120.254594982264     steps=  146 RMS= 0.69600E-02 Markov E=    -121.304106571070     t=     3705.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61443 E=    -121.282028420487     steps=   65 RMS= 0.71635E-02 Markov E=    -121.304106571070     t=     3705.8
guidesymopt> initial guidesym value for identity orientation=    -19.99091789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42554125    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54504847     iterations=    16 aa      1.73078         1.45313       -0.169563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26989967     iterations=     9 aa     0.211179        0.848440        -1.65717    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26989967     iterations=    18 aa     0.209373        0.848363        -1.65347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44043526     iterations=    17 aa      1.05879        0.480701E-01     1.38361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17558981     iterations=     9 aa     0.908167        -1.19290       -0.966231    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54504847     iterations=    10 aa    -0.799245       -0.427207       -0.682677    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54504847     iterations=    16 aa     0.668245         2.19365        0.442489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40759940     iterations=     8 aa     0.634664        -1.31192         2.56980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22715259     iterations=     8 aa     -1.49731        -2.14346        -1.41220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22715259     iterations=    15 aa    -0.684942        0.733917       -0.599892E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07539116     iterations=    12 aa    -0.614917       -0.259450         1.68837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37875798     iterations=    11 aa     -2.01527       -0.868304        0.981740    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25031186     iterations=    11 aa      1.03739        0.265090       -0.810647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33198497     iterations=    10 aa     0.749125       -0.454228        0.676293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01558455     iterations=    13 aa      1.62378        0.434410        0.288813E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37875798     iterations=     8 aa    -0.455388         2.21373        -1.14191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26903667     iterations=     7 aa    -0.723632         1.79614        -1.58815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03061339     iterations=     8 aa     -1.21762        0.197245         1.80536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54504847     iterations=     9 aa      2.35160        0.313006       -0.747289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33198497     iterations=    12 aa    -0.714344       -0.906086        -2.45070    
guidesymopt> BEST orientation guidesym value     -21.25031186     for aa      1.037392565        0.2650900375       -0.8106473428     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2820284     RMS=    0.7163523683E-02
guidesymcheck> mean and sd:         0.3896355572        0.3712837107 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.9941647415        1.9941647415       -3.6337473729
guidesymcheck> mean and sd:         0.4089418595        0.4706111856 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.8884045544        3.8825692959       -3.6337473729
      45        2.9218204901        3.9519030748       -3.8182992066
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61444 E=     -119.8021479371 steps=   85 RMS= 0.75830E-02                               t=     3705.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61445 E=     -120.0496776955 steps=   89 RMS= 0.61815E-02                               t=     3705.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61446 E=    -118.985223838709     steps=   91 RMS= 0.59612E-02 Markov E=    -121.282028420487     t=     3706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61447 E=    -121.303864893519     steps=   73 RMS= 0.63105E-02 Markov E=    -121.282028420487     t=     3706.0
guidesymopt> initial guidesym value for identity orientation=    -19.92775745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43325123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17641739     iterations=    13 aa     -1.43074        -1.32248        0.611694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13802091     iterations=    12 aa     0.968338E-01    -3.09165       -0.215159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17641739     iterations=    11 aa     -1.35979        -1.41406        0.688971    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29525814     iterations=    10 aa     -2.06574       -0.813189        0.974249E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39322539     iterations=    14 aa      2.23419       -0.146382        0.822160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35323943     iterations=     8 aa    -0.138610         2.31616        -1.26894    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19198472     iterations=    11 aa     0.646866        0.822267        0.343162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13802091     iterations=    13 aa     0.368571        -3.05940       -0.207912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23536897     iterations=    12 aa    -0.937975        -1.42226       -0.850973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39322539     iterations=    13 aa    -0.732971        0.711562        0.171575E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39322539     iterations=    13 aa     -1.12362        0.140032E-02     1.40839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09585594     iterations=    11 aa    -0.695382        0.530901         2.28190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38692725     iterations=    12 aa    -0.243376E-01    -1.93255         1.03098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39322539     iterations=    11 aa     -1.02228        0.290096        0.914947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21382280     iterations=    13 aa     -1.42620        0.597497        0.946166E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44325427     iterations=    16 aa     -2.09610        0.713922        0.434828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25841372     iterations=     7 aa     -1.53135       -0.794813        0.859914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44325427     iterations=    17 aa     0.122241         2.36910       -0.974619    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35323943     iterations=    13 aa     -1.86619        0.808111        0.226425E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19198472     iterations=    15 aa     -1.46879        -1.50462        0.989589E-01
guidesymopt> BEST orientation guidesym value     -21.19198472     for aa     0.6468656861        0.8222673155        0.3431621222     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3038649     RMS=    0.6310474635E-02
guidesymcheck> mean and sd:         0.4067065989        0.3872662378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.9613388872        1.9613388872       -3.6458508629
guidesymcheck> mean and sd:         0.4114521662        0.4642550113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.8980222816        3.8354539050       -3.8254113452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61448 E=    -121.213747788605     steps=   85 RMS= 0.73068E-02 Markov E=    -121.303864893519     t=     3706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61449 E=    -121.304138877585     steps=   55 RMS= 0.62938E-02 Markov E=    -121.303864893519     t=     3706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61450 E=    -120.728412915491     steps=  151 RMS= 0.72402E-02 Markov E=    -121.304138877585     t=     3706.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61451 E=    -121.282047601496     steps=   65 RMS= 0.66595E-02 Markov E=    -121.304138877585     t=     3706.3
guidesymopt> initial guidesym value for identity orientation=    -20.02259447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50999006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58791683     iterations=    12 aa     -1.08383        0.895424        -2.83817    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50999006     iterations=    16 aa     -1.50007         1.52864       -0.914386E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18334924     iterations=    10 aa    -0.966413         1.28567       -0.773561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42340380     iterations=    13 aa     -1.02649       -0.295238       -0.576903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50999006     iterations=    14 aa    -0.835395E-01    -1.14445        -1.67743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24822951     iterations=    31 aa     0.879383        -1.47138        0.870655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19953408     iterations=    10 aa    -0.349734E-01    0.992487        0.152325    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58791683     iterations=    15 aa      2.43692       -0.811933        -1.19310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19669005     iterations=     7 aa      1.45560       -0.517637E-01    0.494771    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28053766     iterations=    11 aa     -2.21919        0.817737        -1.17421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19953408     iterations=     7 aa    -0.642444        -2.06659       -0.293739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42340380     iterations=     8 aa      1.60577         1.34128        0.117659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24324239     iterations=    15 aa     0.266961        0.111659       -0.869835E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58791683     iterations=    11 aa    -0.941539       -0.263951        -1.14922    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28053766     iterations=    10 aa     0.909953        0.515134       -0.327535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50999006     iterations=    15 aa     -1.37109         1.65119       -0.188349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50999006     iterations=    15 aa      1.12793        0.427734         1.94373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40141959     iterations=     8 aa     0.691715E-01     2.36457        -1.35624    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28053766     iterations=    11 aa     -2.23647        0.655721        -1.10931    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28053766     iterations=    16 aa     0.693407        0.780423        0.270243    
guidesymopt> BEST orientation guidesym value     -21.28053766     for aa     -2.219185802        0.8177373566        -1.174214524     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2820476     RMS=    0.6659530280E-02
guidesymcheck> mean and sd:         0.3832538876        0.3852134455 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.8639598417        1.8639598417       -3.7072559179
      62        1.8923545617        1.8923545617       -3.6354080771
guidesymcheck> suggest replacing atom       62 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61452 E=     -119.6112248148 steps=   92 RMS= 0.67849E-02                               t=     3706.3
guidesymcheck> suggest replacing atom       12 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61453 E=     -119.8808202107 steps=   73 RMS= 0.59167E-02                               t=     3706.4
guidesymcheck> mean and sd:         0.4014614345        0.4102509813 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.8949983284        2.5171360518       -3.5593676232
      62        2.0334690178        3.9258235795       -3.5284606651
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61454 E=     -119.7980848523 steps=  111 RMS= 0.65311E-02                               t=     3706.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61455 E=     -119.7831074488 steps=  109 RMS= 0.74337E-02                               t=     3706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61456 E=    -120.253859404833     steps=  140 RMS= 0.65888E-02 Markov E=    -121.282047601496     t=     3706.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61457 E=    -119.049999975925     steps=   74 RMS= 0.57205E-02 Markov E=    -121.282047601496     t=     3706.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61458 E=    -121.066891824613     steps=   75 RMS= 0.77612E-02 Markov E=    -121.282047601496     t=     3706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61459 E=    -121.126294811459     steps=   88 RMS= 0.77810E-02 Markov E=    -121.282047601496     t=     3706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61460 E=    -121.084100725246     steps=   76 RMS= 0.62262E-02 Markov E=    -121.282047601496     t=     3706.8
guidesymopt> initial guidesym value for identity orientation=    -20.07358649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27383762    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33757413     iterations=     8 aa      2.43863         1.43423         1.18469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27383762     iterations=    19 aa     0.135276        0.133812        -1.84657    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54900689     iterations=    15 aa     -1.19175       -0.176481       -0.772748    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54900689     iterations=    24 aa    -0.120124         2.23185         1.27591    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54900689     iterations=    26 aa     0.535175        -1.45448         2.27617    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76505217     iterations=    10 aa      1.83235       -0.991384        0.369271    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01036736     iterations=    11 aa    -0.346805       -0.382207        -2.56904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47366392     iterations=    10 aa    -0.921871         2.04618       -0.470218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27383762     iterations=     6 aa     0.441611E-01    0.162859       -0.797348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27383762     iterations=     9 aa      2.59701         1.88838        0.232772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35532443     iterations=    12 aa    -0.378066        0.822305         2.49168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43789564     iterations=     7 aa     0.701928       -0.953452         2.46370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32855687     iterations=    11 aa     -2.13835       -0.689402       -0.372978E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96819047     iterations=    13 aa      1.56024        0.553999        0.153498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43789564     iterations=    10 aa    -0.715807         2.38835        0.983722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43694225     iterations=    12 aa     0.494378       -0.903440       -0.218786E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21370421     iterations=     9 aa      1.27043        0.907600         1.17217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54900689     iterations=    10 aa    -0.844807       -0.818243        0.324062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20763352     iterations=     6 aa      1.43704       -0.396959        0.129397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54900689     iterations=    12 aa      1.75639        -1.68759        -1.57483    
guidesymopt> BEST orientation guidesym value     -20.76505217     for aa      1.832352988       -0.9913842888        0.3692707121     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0841007     RMS=    0.6226220152E-02
guidesymcheck> mean and sd:         0.4678580807        0.3767662152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7390183943        1.7390183943       -3.4502150530
guidesymcheck> mean and sd:         0.4616496667        0.3737574206 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.7043222642        2.9782379793       -3.7770836273
      48        1.8070890126        2.9267486245       -3.3461536895
guidesymcheck> suggest replacing atom       48 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61461 E=     -120.0097406406 steps=   81 RMS= 0.58206E-02                               t=     3706.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61462 E=     -119.5374697619 steps=   84 RMS= 0.69392E-02                               t=     3706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61463 E=    -118.863690805848     steps=  101 RMS= 0.68501E-02 Markov E=    -121.084100725246     t=     3706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61464 E=    -120.475097036739     steps=   92 RMS= 0.54983E-02 Markov E=    -121.084100725246     t=     3707.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61465 E=    -121.074833754251     steps=   68 RMS= 0.70174E-02 Markov E=    -121.084100725246     t=     3707.0
guidesymopt> initial guidesym value for identity orientation=    -19.89526117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25159776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98937219     iterations=    17 aa      1.24425        0.209611       -0.549246E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60734881     iterations=    11 aa     -1.00780        0.490862        0.600810    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83552254     iterations=    12 aa     -2.18008       -0.341055       -0.646775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11856146     iterations=    15 aa      1.45597        0.351429         2.17750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25895185     iterations=    19 aa    -0.189818       -0.308563         2.38008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69040851     iterations=     9 aa     0.667232       -0.525936        0.453505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92788457     iterations=    12 aa     -1.45739         1.24639         1.93772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89298009     iterations=     8 aa    -0.650442         2.29658        0.381867    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25895185     iterations=    21 aa    -0.282794        0.824278E-02    0.300902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69040851     iterations=    10 aa     0.652519       -0.541642        0.406013    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04176629     iterations=     8 aa    -0.721370        -1.87095       -0.125283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60734881     iterations=    12 aa    -0.573575        0.952146       -0.429756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04176629     iterations=     7 aa     -1.83255        -1.10400       -0.941628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11890714     iterations=    14 aa    -0.652717        -2.38085       -0.803229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98937219     iterations=    13 aa     -1.80255        0.788799       -0.824612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26909881     iterations=    10 aa    -0.552517        0.749833         2.65380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97297350     iterations=    10 aa      1.36302         1.07435         1.59118    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89298009     iterations=     7 aa    -0.877976       -0.360693        -1.99401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52166509     iterations=    14 aa     0.608671         2.03930        0.836984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69040851     iterations=    17 aa    -0.338913       -0.934797        -1.88084    
guidesymopt> BEST orientation guidesym value     -20.83552254     for aa     -2.180078222       -0.3410552093       -0.6467754246     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0748338     RMS=    0.7017428911E-02
guidesymcheck> mean and sd:         0.4304470821        0.3416246328 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.5547169820        1.5547169820       -3.6834766665
guidesymcheck> mean and sd:         0.4451347023        0.3780012821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7806423019        2.6734721909       -3.4200956587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61466 E=    -120.288582197801     steps=  113 RMS= 0.68014E-02 Markov E=    -121.074833754251     t=     3707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61467 E=    -119.867149592616     steps=  106 RMS= 0.70179E-02 Markov E=    -121.074833754251     t=     3707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61468 E=    -119.255143227997     steps=  129 RMS= 0.67102E-02 Markov E=    -121.074833754251     t=     3707.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61469 E=    -119.480883328314     steps=   75 RMS= 0.78992E-02 Markov E=    -121.074833754251     t=     3707.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61470 E=    -119.286755332380     steps=  138 RMS= 0.70676E-02 Markov E=    -121.074833754251     t=     3707.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61471 E=    -119.843930135008     steps=   97 RMS= 0.57270E-02 Markov E=    -121.074833754251     t=     3707.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61472 E=    -121.075619236535     steps=   89 RMS= 0.68942E-02 Markov E=    -121.074833754251     t=     3707.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61473 E=    -120.396707363127     steps=   63 RMS= 0.75529E-02 Markov E=    -121.075619236535     t=     3707.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61474 E=    -120.745398469124     steps=  123 RMS= 0.71708E-02 Markov E=    -121.075619236535     t=     3707.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61475 E=    -120.797144639143     steps=  119 RMS= 0.69148E-02 Markov E=    -121.075619236535     t=     3707.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61476 E=    -120.395134033491     steps=   67 RMS= 0.74477E-02 Markov E=    -121.075619236535     t=     3707.7
guidesymopt> initial guidesym value for identity orientation=    -20.12511459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48022839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11490034     iterations=    12 aa    -0.369843         1.18153         2.08841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53246620     iterations=    17 aa     0.796151         2.12276        0.393183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64327482     iterations=     9 aa    -0.647325        0.884167       -0.264072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64327482     iterations=    16 aa    -0.926964        0.593158        0.399775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59355082     iterations=    14 aa      1.14076         2.37968        -1.20352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64327482     iterations=    12 aa     0.370984E-01    -2.18624       -0.917394    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01967294     iterations=     8 aa     -1.15875        0.213544        0.233068E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64327482     iterations=    12 aa      1.11600        -1.73053       -0.256194    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48022839     iterations=    11 aa     -1.19855        0.179320        -1.53717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28024190     iterations=    15 aa    -0.137387       -0.209485         2.04389    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11490034     iterations=    12 aa    -0.509591        -2.17751        0.715204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57205540     iterations=    13 aa     -1.19167         1.94871       -0.151575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29719175     iterations=    12 aa     0.136456        0.131200        -1.67665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12100727     iterations=    10 aa     0.409247       -0.609273        -1.12803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41321730     iterations=    12 aa      2.00012        -1.97327        0.948496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53246620     iterations=    17 aa     0.781964         2.12923        0.400427    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11490034     iterations=     7 aa    -0.665053E-01     1.13660         1.66138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57266802     iterations=    16 aa    -0.588601        -2.01040        0.404020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02363040     iterations=     9 aa    -0.613598       -0.588504        -1.28563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21328160     iterations=     8 aa     0.758544        -1.50396        0.693996    
guidesymopt> BEST orientation guidesym value     -21.11490034     for aa    -0.3698434072         1.181528323         2.088412781     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3951340     RMS=    0.7447684496E-02
guidesymcheck> mean and sd:         0.4039210214        0.3710475977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.1552633521        2.1552633521       -3.4960447858
guidesymcheck> mean and sd:         0.4061535875        0.3363949747 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6528146308        1.8957499138       -3.8963686148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61477 E=    -120.517345536953     steps=   64 RMS= 0.50484E-02 Markov E=    -120.395134033491     t=     3707.8
guidesymopt> initial guidesym value for identity orientation=    -20.06991034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60535657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24602699     iterations=     7 aa     0.109601         2.60067        -1.47166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19428642     iterations=    10 aa      1.22864         2.41959        0.170824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92681595     iterations=     8 aa      1.28402         1.38449       -0.655769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12416597     iterations=    12 aa     -1.03378         1.45825        -1.80889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05952277     iterations=    11 aa     -1.82790       -0.285657         2.00132    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65427620     iterations=     7 aa      1.97850       -0.672494        0.690734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42265682     iterations=    10 aa     0.520392        -1.04372       -0.266819    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24590622     iterations=    18 aa     -1.05937         1.18672         2.81003    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21786213     iterations=    16 aa    -0.997757         1.22873         1.37536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25554254     iterations=    11 aa     -1.50785        -2.67812       -0.214537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18609565     iterations=    13 aa     0.731034         2.50646         1.40430    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24590622     iterations=    31 aa    -0.410349E-01     1.17805         1.66765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65427620     iterations=    18 aa    -0.856812        0.734308        0.307142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38291373     iterations=     8 aa     -1.59197        0.516778       -0.239620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65427620     iterations=    16 aa      2.00783       -0.610184        0.729930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65427620     iterations=    11 aa     0.529240         1.24586        -1.90896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65427620     iterations=    13 aa     -2.03558        -1.70191        -1.66965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65427620     iterations=     9 aa      2.24588        0.861727         1.43512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40893207     iterations=     9 aa     0.725039       -0.107016       -0.691106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25554254     iterations=     9 aa      1.27078        -2.70929       -0.471388E-01
guidesymopt> BEST orientation guidesym value     -21.24590622     for aa    -0.4103490061E-01     1.178051035         1.667647422     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5173455     RMS=    0.5048441824E-02
guidesymcheck> mean and sd:         0.4037276306        0.3770880986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.2555124305        2.2555124305       -3.3769548765
guidesymcheck> mean and sd:         0.3951232718        0.3379009575 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8070103530        2.4123633210       -3.8331372797
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61478 E=    -120.797645815218     steps=   80 RMS= 0.65573E-02 Markov E=    -120.517345536953     t=     3707.9
guidesymopt> initial guidesym value for identity orientation=    -20.12361601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91536808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89173546     iterations=    15 aa      1.88364       -0.919946        0.362277    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91536808     iterations=     9 aa     -2.20138        0.787916        -1.20430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70292249     iterations=     8 aa    -0.901053         2.30019         1.36027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75565504     iterations=     6 aa     -1.80381         1.32642        0.643804E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88330313     iterations=     8 aa      1.03046        0.207412        -1.37879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89173546     iterations=    10 aa      1.94381         1.79028         1.55403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32940961     iterations=     9 aa     0.866618        0.762095         1.55974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75565504     iterations=    16 aa     0.593320       -0.686329       -0.306412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06061639     iterations=    12 aa     -1.27018       -0.175925        0.417041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75565504     iterations=    17 aa    -0.626007        -1.08480        -2.54448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88330313     iterations=    17 aa     0.696121E-01     1.00536         1.01122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31922704     iterations=    17 aa     0.310699        -1.81038        -2.03958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09581929     iterations=     7 aa     -1.26549       -0.363426        -2.70206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31858213     iterations=    10 aa     0.244370         1.41659       -0.244328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09376015     iterations=     9 aa      1.55632       -0.969358        -1.18325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89173546     iterations=    17 aa     0.988330         1.18960        -2.61816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32940961     iterations=    14 aa     -1.69772         1.37079       -0.627080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41974094     iterations=     8 aa    -0.207039       -0.705070E-01     2.01868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88330313     iterations=    11 aa     -2.44480        0.655965        -1.23590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70292249     iterations=    10 aa      1.22511         1.71000        0.304093    
guidesymopt> BEST orientation guidesym value     -20.91536808     for aa     -2.201379267        0.7879158586        -1.204302437     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7976458     RMS=    0.6557265039E-02
guidesymcheck> mean and sd:         0.4581887784        0.3833854087 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6773500647        1.6773500647       -3.7122220363
guidesymcheck> mean and sd:         0.5057746562        0.4844900395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.3930508109        2.8171331639       -3.6478145843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61479 E=    -120.203757684940     steps=   67 RMS= 0.46939E-02 Markov E=    -120.797645815218     t=     3707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61480 E=    -120.819573701847     steps=   63 RMS= 0.66912E-02 Markov E=    -120.797645815218     t=     3708.0
guidesymopt> initial guidesym value for identity orientation=    -20.09844326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62941362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89820055     iterations=    16 aa    -0.844217        -2.03086        0.249588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24443274     iterations=     9 aa     0.274898         1.47532         2.65850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29188309     iterations=    15 aa     -1.71097        0.123692        0.348643E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39087784     iterations=    24 aa    -0.188866        0.960296E-02     1.53511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99416255     iterations=     6 aa     -1.54633       -0.830471        -1.26833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62941362     iterations=     7 aa      1.81862        -1.94108        -1.55645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99416255     iterations=     8 aa     -1.52757         1.10354         1.79292    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95447107     iterations=    13 aa    -0.857005        -1.31156         1.82687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62941362     iterations=    13 aa     -1.42526         2.19016         1.52128    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62941362     iterations=     9 aa    -0.767506       -0.732784        0.123970    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10567033     iterations=     8 aa      2.92961        0.159408        0.659614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10917773     iterations=    12 aa    -0.504286         1.57737        0.701504E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69698738     iterations=     9 aa     0.471235       -0.762889       -0.578285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04520032     iterations=     9 aa     -2.53262       -0.678081        0.192982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39087784     iterations=     7 aa     -3.25296        0.231368       -0.190427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58330914     iterations=    15 aa    -0.303528       -0.895153        0.768662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62941362     iterations=    13 aa     0.997612         1.86554        0.466874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69698738     iterations=    19 aa    -0.767261         2.18944       -0.550700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87364484     iterations=    17 aa      1.13096       -0.934296        -2.44276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58859727     iterations=    14 aa     -2.60271       -0.326290E-01   -0.699473    
guidesymopt> BEST orientation guidesym value     -20.89820055     for aa    -0.8442170540        -2.030862894        0.2495878755     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8195737     RMS=    0.6691209655E-02
guidesymcheck> mean and sd:         0.4670664629        0.4062218687 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.2581514245        2.2581514245       -3.5099658713
guidesymcheck> mean and sd:         0.4614126263        0.3749999459 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6111200862        2.5956884832       -3.7041128674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61481 E=    -119.789923867844     steps=   66 RMS= 0.65905E-02 Markov E=    -120.819573701847     t=     3708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61482 E=    -119.940410353261     steps=  159 RMS= 0.64788E-02 Markov E=    -120.819573701847     t=     3708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61483 E=    -120.838128032799     steps=   65 RMS= 0.41761E-02 Markov E=    -120.819573701847     t=     3708.2
guidesymopt> initial guidesym value for identity orientation=    -20.12207312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84461880    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14985954     iterations=    17 aa    -0.109768        -1.72000       -0.217123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00930303     iterations=    14 aa     0.369191        0.801167E-01    0.644528E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56420484     iterations=    10 aa     -2.40005       -0.445164        0.905484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58460741     iterations=    18 aa     -1.21073        0.265734        -1.52917    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92073510     iterations=     5 aa     -2.45303        0.255479        -1.09683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34187325     iterations=    16 aa     0.292334E-01    -2.16756        0.248886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37914399     iterations=     7 aa     0.681889        -1.53096        -1.69203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80157182     iterations=    14 aa     -1.74501       -0.291830        -2.49520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28047378     iterations=    10 aa     0.757414        0.785789        0.925016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18413685     iterations=     7 aa      1.20241        -2.88999       -0.675292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11797968     iterations=    16 aa      1.64834       -0.468493         1.57176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06030156     iterations=    11 aa      1.14202        -1.37537         1.50836    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.92073510     iterations=    11 aa     -1.25822        -1.80600        0.812655E-03
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37914399     iterations=    11 aa    -0.658063        -2.08860         1.84833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18155297     iterations=    11 aa     -1.04718       -0.996284        -2.37307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45150296     iterations=    23 aa     -1.06386        0.194311        -1.90967    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92073510     iterations=     9 aa     0.583227        0.738497       -0.109600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89743046     iterations=     8 aa    -0.786968         1.54249       -0.288067E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58460741     iterations=    15 aa      1.26445         1.61747        0.325385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13302936     iterations=    13 aa     -2.38438        0.501262       -0.393550    
guidesymopt> BEST orientation guidesym value     -20.92073510     for aa     0.5832269331        0.7384974531       -0.1096003692     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8381280     RMS=    0.4176076999E-02
guidesymcheck> mean and sd:         0.4608643373        0.3879596132 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4656286806        0.4061771759 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9256399410        3.1408680584       -3.1556067026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61484 E=    -119.603515966426     steps=  100 RMS= 0.68823E-02 Markov E=    -120.838128032799     t=     3708.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61485 E=    -120.631324076343     steps=   86 RMS= 0.77936E-02 Markov E=    -120.838128032799     t=     3708.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61486 E=    -120.435184755678     steps=   77 RMS= 0.60864E-02 Markov E=    -120.838128032799     t=     3708.4
guidesymopt> initial guidesym value for identity orientation=    -19.83938216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46035198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11274826     iterations=    12 aa     0.890334         1.26809         2.29284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01281139     iterations=    12 aa     0.146477         1.54969       -0.695348E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01281139     iterations=    15 aa     -1.46051        -1.01417        -1.38735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04537710     iterations=    10 aa    -0.441990       -0.155927       -0.359949E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28338579     iterations=    17 aa    -0.116517        0.114591        0.517313    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52499941     iterations=     7 aa     -1.68476        -1.34315       -0.313149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03927351     iterations=    11 aa     -2.35589       -0.377724         1.45502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07762828     iterations=     9 aa    -0.273619        -2.15177       -0.668825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28338579     iterations=    34 aa     -3.09721         1.01193       -0.174079    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70265192     iterations=    10 aa    -0.213454         1.09398         1.91867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47966554     iterations=    11 aa     -1.98078        -1.76568        -1.68417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04537710     iterations=    13 aa     0.190400        -3.19015       -0.729301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13460720     iterations=    14 aa     -1.69337       -0.900539        0.890972    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85870989     iterations=     7 aa    -0.546331         1.03396        -1.66705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13460720     iterations=    11 aa     -1.49759         1.13364       -0.692467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49274280     iterations=    15 aa    -0.921500        -2.33198        -1.37620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48281369     iterations=    10 aa     0.944095        0.344047E-01     1.79125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82714867     iterations=     7 aa     -1.15077        0.805802       -0.947747    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70265192     iterations=     8 aa     -2.28817         1.04094        -1.15110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93067206     iterations=     7 aa    -0.542015         1.57826        0.856605E-01
guidesymopt> BEST orientation guidesym value     -20.70265192     for aa     -2.288171420         1.040937797        -1.151103265     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4351848     RMS=    0.6086389031E-02
guidesymcheck> mean and sd:         0.4218435994        0.2794469277 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440332718        0.3248391882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5351882209        2.0781054210       -3.5044571688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61487 E=    -119.826169446707     steps=  105 RMS= 0.71622E-02 Markov E=    -120.435184755678     t=     3708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61488 E=    -119.574178652972     steps=   71 RMS= 0.59389E-02 Markov E=    -120.435184755678     t=     3708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61489 E=    -120.171342458666     steps=   67 RMS= 0.71437E-02 Markov E=    -120.435184755678     t=     3708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61490 E=    -119.629955016034     steps=   77 RMS= 0.56705E-02 Markov E=    -120.435184755678     t=     3708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61491 E=    -120.434711880208     steps=   64 RMS= 0.79731E-02 Markov E=    -120.435184755678     t=     3708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61492 E=    -120.435537340675     steps=   58 RMS= 0.70724E-02 Markov E=    -120.434711880208     t=     3708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61493 E=    -120.435019978206     steps=   62 RMS= 0.77351E-02 Markov E=    -120.435537340675     t=     3708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61494 E=    -119.409774562062     steps=   92 RMS= 0.70730E-02 Markov E=    -120.435019978206     t=     3708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61495 E=    -119.206579455758     steps=  104 RMS= 0.64414E-02 Markov E=    -120.435019978206     t=     3708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61496 E=    -119.166851506869     steps=  112 RMS= 0.71254E-02 Markov E=    -120.435019978206     t=     3708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61497 E=    -120.557814589305     steps=   88 RMS= 0.63265E-02 Markov E=    -120.435019978206     t=     3708.9
guidesymopt> initial guidesym value for identity orientation=    -19.96294078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37447103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98681073     iterations=     8 aa      1.72485        0.409688        -1.58997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87568729     iterations=     8 aa    -0.804980E-01     1.34779        -2.39417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30487042     iterations=    16 aa     -1.00093        -1.95990       -0.309702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87332439     iterations=    15 aa     -2.30468        -1.64579        0.244720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76370343     iterations=    22 aa     -2.91365        0.231098         1.36334    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37447103     iterations=    23 aa    -0.969872       -0.416617       -0.668275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32816928     iterations=    15 aa      1.34483         2.91061        0.186774    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38787031     iterations=    15 aa      2.25669        0.652631E-02     1.02283    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78308201     iterations=    12 aa      1.02302       -0.868266        -2.48783    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46447240     iterations=    25 aa      1.12839        -1.80538       -0.357908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91753052     iterations=     9 aa     0.241965         1.32909         2.47698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39901367     iterations=    13 aa     -1.08739         2.01837       -0.345551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39901367     iterations=    12 aa     0.697036         2.44769        -1.05822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93055407     iterations=    11 aa      2.17406        -2.20742       -0.651563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87568729     iterations=    10 aa    -0.362523        -2.70236        -1.49826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30487042     iterations=    14 aa    -0.776427        0.798090         1.76801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38787031     iterations=    12 aa     -1.25622       -0.272797         1.92617    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78308201     iterations=    13 aa    -0.861852         1.14940         2.70389    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81309206     iterations=     8 aa      1.74451        0.947123        -2.22540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32816928     iterations=     9 aa    -0.148353        0.280950E-01     1.57413    
guidesymopt> BEST orientation guidesym value     -20.78308201     for aa      1.023017911       -0.8682661449        -2.487830640     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5578146     RMS=    0.6326502119E-02
guidesymcheck> mean and sd:         0.4616835231        0.3831952208 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6789539713        1.6789539713       -3.3060724983
guidesymcheck> mean and sd:         0.4292163903        0.3232170767 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7412419909        2.1296548845       -3.6658486632
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61498 E=    -120.749160915051     steps=   67 RMS= 0.54403E-02 Markov E=    -120.557814589305     t=     3709.0
guidesymopt> initial guidesym value for identity orientation=    -19.88970123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32774612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64743945     iterations=     8 aa     -1.22422        0.734800       -0.822042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30797362     iterations=    12 aa     -1.68249        -1.83097       -0.689293E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35241057     iterations=    11 aa    -0.153549         1.08900        -1.34469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88470943     iterations=     9 aa     -1.41559       -0.982844        -1.05062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83704531     iterations=    13 aa    -0.614726        -2.14105         1.90099    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67838434     iterations=    18 aa    -0.119875         1.12522         1.79820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13446292     iterations=     7 aa     0.470011        0.854213       -0.552183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93501224     iterations=     7 aa    -0.357861        0.340625        -2.64868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29452617     iterations=     7 aa     0.958200        0.774583         2.59243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32774612     iterations=    10 aa     -1.48295         2.21443         1.24816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30797362     iterations=     8 aa     0.544688        -2.60557        0.730881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19526650     iterations=    15 aa      2.58153         1.69308        0.205918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83704531     iterations=    10 aa    -0.108826         2.22337        -1.89912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32774612     iterations=    15 aa    -0.627365       -0.640968       -0.461585E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19526650     iterations=    12 aa     0.278345        -3.02947       -0.159283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32923590     iterations=    12 aa      1.36104         1.45623        0.212293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19526650     iterations=    13 aa     0.125004        -3.04468       -0.166691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75941089     iterations=    12 aa      1.10057        -1.31656        0.477488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32923590     iterations=    22 aa     -1.07176       -0.458231       -0.444293    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67838434     iterations=    11 aa     -1.69136        -1.36561       -0.105784E-01
guidesymopt> BEST orientation guidesym value     -20.67838434     for aa     -1.691360801        -1.365607507       -0.1057840114E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7491609     RMS=    0.5440320439E-02
guidesymcheck> mean and sd:         0.4664869164        0.3563152066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0613261511        2.0613261511       -3.6032076175
guidesymcheck> mean and sd:         0.4798633251        0.3815311026 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61499 E=    -119.591046594803     steps=   87 RMS= 0.77475E-02 Markov E=    -120.749160915051     t=     3709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61500 E=    -120.750165742754     steps=   57 RMS= 0.66625E-02 Markov E=    -120.749160915051     t=     3709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61501 E=    -119.781902077033     steps=   77 RMS= 0.52601E-02 Markov E=    -120.750165742754     t=     3709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61502 E=    -119.870387283046     steps=   77 RMS= 0.76357E-02 Markov E=    -120.750165742754     t=     3709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61503 E=    -120.399348778463     steps=  107 RMS= 0.76790E-02 Markov E=    -120.750165742754     t=     3709.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61504 E=    -120.010106732171     steps=  131 RMS= 0.76645E-02 Markov E=    -120.750165742754     t=     3709.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61505 E=    -119.352523870597     steps=  109 RMS= 0.68493E-02 Markov E=    -120.750165742754     t=     3709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61506 E=    -119.593478947581     steps=   82 RMS= 0.68335E-02 Markov E=    -120.750165742754     t=     3709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61507 E=    -118.733496248373     steps=  105 RMS= 0.76492E-02 Markov E=    -120.750165742754     t=     3709.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61508 E=    -120.602475282502     steps=   75 RMS= 0.76683E-02 Markov E=    -120.750165742754     t=     3709.5
guidesymopt> initial guidesym value for identity orientation=    -19.86814056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14395436    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27868315     iterations=     7 aa     0.166784         2.32746        0.702854    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91247081     iterations=     9 aa      1.26083        -2.31876         1.39627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98253424     iterations=    17 aa      1.33779        0.905503        -1.07776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11960090     iterations=    12 aa      1.47506        -1.50734       -0.902666E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12480064     iterations=     5 aa      2.06242       -0.351923E-01   -0.826317    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91247081     iterations=    34 aa     -2.06977         1.50840        -1.32093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14128697     iterations=    11 aa     0.935749       -0.118936         1.26050    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91247081     iterations=     8 aa     -2.22087         1.00736        -1.15908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95665468     iterations=    11 aa     0.554750        0.793377       -0.698984    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91247081     iterations=     8 aa     0.369938        0.961984        0.988693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27868315     iterations=    12 aa      2.07287        -1.93283        -1.38297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66128252     iterations=     9 aa      1.01840        -1.69383        -1.35673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14128697     iterations=    11 aa     -1.03351         2.03741       -0.314461    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91247081     iterations=    17 aa     0.791342        0.585952       -0.475611E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27868315     iterations=    12 aa    -0.842090       -0.396084       -0.732729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92163048     iterations=    10 aa    -0.943175       -0.458475E-01     1.98473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46571752     iterations=    15 aa    -0.647012       -0.399300        -1.76203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14395436     iterations=    26 aa    -0.443554E-01    0.147715        0.102450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96535689     iterations=     6 aa      2.32612         1.33175        -1.71485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27868315     iterations=    13 aa    -0.624261       -0.659473       -0.394934E-01
guidesymopt> BEST orientation guidesym value     -20.91247081     for aa     0.3699377259        0.9619842965        0.9886926432     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6024753     RMS=    0.7668336819E-02
guidesymcheck> mean and sd:         0.4214192718        0.3493068023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.8007806272        1.8007806272       -3.2528280192
guidesymcheck> mean and sd:         0.4298457710        0.3658553634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.1895231557        2.9125304728       -3.6639397356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61509 E=    -120.011625108929     steps=  141 RMS= 0.74642E-02 Markov E=    -120.602475282502     t=     3709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61510 E=    -118.961117220493     steps=   97 RMS= 0.61839E-02 Markov E=    -120.602475282502     t=     3709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61511 E=    -120.519515652958     steps=   96 RMS= 0.60004E-02 Markov E=    -120.602475282502     t=     3709.8
guidesymopt> initial guidesym value for identity orientation=    -20.15874501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39656478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12333435     iterations=     7 aa     0.521745       -0.415617         3.03519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84492184     iterations=     9 aa     0.563547E-01     1.82844        0.488805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06907760     iterations=     9 aa    -0.855974        0.521661        0.307662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15055716     iterations=    18 aa     0.327196        0.234322        0.996565    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71164448     iterations=    11 aa     0.663909        0.703475        0.251710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79848993     iterations=    16 aa    -0.877288        -1.14060         1.78641    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39656478     iterations=    13 aa     0.190718        0.103954        -1.99858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95635928     iterations=    25 aa    -0.548031        -3.20853        -2.07291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86162983     iterations=    13 aa    -0.921248         2.39140        -1.07399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00808271     iterations=    12 aa      1.87841       -0.261079         1.87218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95421282     iterations=    10 aa    -0.822804       -0.896470        0.680005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86033868     iterations=     7 aa      1.19315        -1.89332        -1.31207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01165277     iterations=    13 aa     -2.12858       -0.902690E-01     1.42217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12926947     iterations=    16 aa      1.02321       -0.149445         1.19774    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33947076     iterations=    25 aa    -0.100575       -0.952314         1.15150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91028221     iterations=    16 aa      2.86512       -0.307306        0.221951E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33947076     iterations=    11 aa    -0.440344       -0.793591        0.407971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00808271     iterations=    18 aa    -0.238325        -1.53481       -0.554669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06907760     iterations=    14 aa     -1.02157        0.201374        0.950543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06669691     iterations=    10 aa    -0.292131        -1.22029         1.22050    
guidesymopt> BEST orientation guidesym value     -20.71164448     for aa     0.6639094309        0.7034746119        0.2517095224     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5195157     RMS=    0.6000440764E-02
guidesymcheck> mean and sd:         0.5012531366        0.4023604983 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1415350195        2.1415350195       -3.8542911478
guidesymcheck> mean and sd:         0.4846078227        0.4306574121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.9766243123        3.7076783988       -3.6020375789
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61512 E=    -118.973033618471     steps=  101 RMS= 0.66051E-02 Markov E=    -120.519515652958     t=     3709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61513 E=    -120.462214534347     steps=   55 RMS= 0.54438E-02 Markov E=    -120.519515652958     t=     3709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61514 E=    -120.291189685924     steps=  100 RMS= 0.66659E-02 Markov E=    -120.519515652958     t=     3710.0
guidesymopt> initial guidesym value for identity orientation=    -20.30810520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34093046    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47941876     iterations=    12 aa     0.604130       -0.368393         3.33880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29801840     iterations=    12 aa     -1.93923         2.15723       -0.489586    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95710065     iterations=    19 aa      1.69314        -2.06942         1.41957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09618293     iterations=     7 aa     -1.81558        0.707144        -1.07143    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95710065     iterations=    11 aa      1.10128       -0.505565E-01    -1.55264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57875390     iterations=     7 aa    -0.623763        0.424550        0.497392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26826210     iterations=     9 aa     -1.11599        -1.00459         1.14653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57875390     iterations=     7 aa      1.81980        -1.56451        0.139041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47941876     iterations=     9 aa     -2.68708         1.61349        0.650923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37104623     iterations=    14 aa    -0.654687       -0.678815        0.405774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57875390     iterations=     9 aa    -0.894551E-02    -2.50292       -0.642983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60274925     iterations=    11 aa      1.55764        -1.41671        0.776623E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09618293     iterations=    12 aa     -1.36250         1.79668        -1.72205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34093046     iterations=    21 aa     0.120856        0.912917E-01    -1.28751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10470592     iterations=    15 aa     0.113768        -1.76276        -1.64631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00964049     iterations=     8 aa     -1.66800        0.345766        -1.59474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60274925     iterations=     6 aa    -0.773072        0.689836        0.290139E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26826210     iterations=    12 aa     0.660238         2.00741         1.66947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45641754     iterations=     8 aa     -1.64563        0.874961        0.871449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09618293     iterations=     9 aa      1.32572       -0.699093        -1.47444    
guidesymopt> BEST orientation guidesym value     -20.95710065     for aa      1.693139706        -2.069417208         1.419574723     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2911897     RMS=    0.6665949240E-02
guidesymcheck> mean and sd:         0.5151532754        0.4793548645 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.6517012365        2.6517012365       -3.4880989140
guidesymcheck> mean and sd:         0.5042819231        0.4626053862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.7601322120        3.2291530641       -3.8449730110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61515 E=    -119.571847194758     steps=  149 RMS= 0.72814E-02 Markov E=    -120.291189685924     t=     3710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61516 E=    -119.789657273800     steps=  122 RMS= 0.73254E-02 Markov E=    -120.291189685924     t=     3710.2
guidesymopt> initial guidesym value for identity orientation=    -20.43197136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45869063    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60160209     iterations=     7 aa    -0.402955         1.04737       -0.763691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28959479     iterations=     7 aa    -0.542040        0.132594        -2.24660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36925995     iterations=    10 aa     -1.08239         2.18965       -0.517200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53210132     iterations=    13 aa     -2.42485       -0.483386         1.18819    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19664713     iterations=     7 aa     -1.03358        -1.72787         1.42302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48687297     iterations=    12 aa    -0.736376       -0.629114        0.489982E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29746588     iterations=     5 aa     -1.47129        -1.60885        0.480559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33888245     iterations=    10 aa     0.732066        -1.34934         2.25060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23956621     iterations=    14 aa      1.65694        0.520928         2.08326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13171967     iterations=     9 aa     -1.75239       -0.401453       -0.173259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33941887     iterations=    13 aa      1.28405         1.31032        0.641529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29155315     iterations=    12 aa     0.115532E-01    -1.87821        -1.81988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27889683     iterations=     7 aa     -1.52641        0.241366        -2.00720    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74594858     iterations=    11 aa     -2.26851         1.08528        -1.25182    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74594858     iterations=     8 aa     0.353216        0.945146        0.822873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24752549     iterations=    10 aa     -2.44532        -1.12223        0.108170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28959479     iterations=    10 aa    -0.185087       -0.409541        0.471848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20644985     iterations=     6 aa      1.42290        0.143674        -2.61481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60160209     iterations=     9 aa      1.50338        -1.39430        0.370640E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74594858     iterations=    18 aa      1.94958        -1.98640         1.48035    
guidesymopt> BEST orientation guidesym value     -20.74594858     for aa      1.949582470        -1.986403099         1.480354495     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7896573     RMS=    0.7325358904E-02
guidesymcheck> mean and sd:         0.5124494306        0.4229118768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8069326787        1.8069326787       -3.6509319233
guidesymcheck> mean and sd:         0.5219670035        0.4869290637 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        2.1069420487        3.7084063365       -3.4059852440
      12        2.4893511309        3.1610530795       -3.9277887257
guidesymcheck> suggest replacing atom       12 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61517 E=     -119.6503116199 steps=  109 RMS= 0.58374E-02                               t=     3710.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61518 E=     -120.3246917320 steps=  146 RMS= 0.75019E-02                               t=     3710.3
guidesymcheck> new minimum improves the energy from     -119.7896573     to     -120.3246917    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61519 E=    -119.673999006088     steps=  101 RMS= 0.67761E-02 Markov E=    -120.324691731980     t=     3710.4
guidesymopt> initial guidesym value for identity orientation=    -20.19677845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84098063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08867718     iterations=     9 aa     -1.29327       -0.153568         2.28289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04088574     iterations=    11 aa      1.01624       -0.321912       -0.215711    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64990427     iterations=    18 aa     -2.53705        0.812596E-01    0.851729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08867718     iterations=     7 aa    -0.761933        0.690090        0.773081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17455273     iterations=     9 aa     0.309929         1.53825       -0.549634    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88842838     iterations=    10 aa     -2.31686         1.85421        0.579855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00195412     iterations=    12 aa    -0.520103        -2.05286        -2.15597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99624030     iterations=     8 aa      1.04175         1.36063        0.115139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17455273     iterations=    11 aa      1.80872       -0.571204         1.65760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36756057     iterations=    11 aa      1.42483         1.38738       -0.394702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93545932     iterations=    12 aa    -0.566950        -1.43194        -1.57288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08867718     iterations=     7 aa      2.34942       -0.374619         1.09399    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35733895     iterations=     9 aa    -0.247427E-01    0.187716        -1.86868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35733895     iterations=     9 aa    -0.163323        0.288311E-01    0.655181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39799380     iterations=    15 aa      1.86467        -1.00264        0.327285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17455273     iterations=    13 aa    -0.562448         1.44830        0.350949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87543403     iterations=     9 aa     -1.41801       -0.324415       -0.294947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35733895     iterations=    10 aa     -2.98658        -1.24677       -0.206689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64990427     iterations=     8 aa     0.469598       -0.637722        0.526260E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39799380     iterations=     9 aa      2.16548         1.28195         1.39105    
guidesymopt> BEST orientation guidesym value     -20.84098063     for aa     -1.857007666        -1.200126221       -0.2075211657     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3246917     RMS=    0.6776059135E-02
guidesymcheck> mean and sd:         0.4556171285        0.3590257491 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4303969002        0.3446602337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.4744356736        1.5084591456       -3.3636525934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61520 E=    -120.432431729301     steps=   82 RMS= 0.49689E-02 Markov E=    -120.324691731980     t=     3710.5
guidesymopt> initial guidesym value for identity orientation=    -20.30055953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91875122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01257473     iterations=    11 aa    -0.935659         2.44907        0.197717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48870558     iterations=    18 aa      2.16684       -0.458277        -1.09813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31871157     iterations=    10 aa     -2.07426        0.317051E-01    0.257792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05875941     iterations=    15 aa     -1.23857        -1.27857         1.91722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22247365     iterations=    14 aa     -2.46181         1.12507        0.223272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30137935     iterations=     8 aa      1.23033        -1.14898         1.33257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30137935     iterations=    11 aa      1.85306        0.665593        -1.74053    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91875122     iterations=    17 aa      2.35448        -1.79037         1.44976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26176402     iterations=     8 aa    -0.278150         2.26024        -1.83557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30137935     iterations=     9 aa      1.10574         1.31874        -1.00999    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06313801     iterations=    13 aa      1.01444         2.17190       -0.126015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55569536     iterations=    16 aa     0.417273        -3.06943       -0.213417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55569536     iterations=    13 aa      1.67272        -2.54410       -0.165091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48870558     iterations=    11 aa    -0.788645       -0.803148        0.172174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29808388     iterations=    10 aa      1.32738        0.508528        0.389438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43366315     iterations=    23 aa     -1.17854       -0.912988E-02     1.47117    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91875122     iterations=    11 aa     0.793005        0.484103       -0.372437    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91875122     iterations=    11 aa      1.52664        -2.22798         1.32886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80393020     iterations=    11 aa     -1.26095         1.93194       -0.264077E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48115556     iterations=     9 aa    -0.635809       -0.692478        0.192566    
guidesymopt> BEST orientation guidesym value     -20.91875122     for aa     0.9984541870       -0.8582118926        -2.630071876     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4324317     RMS=    0.4968881148E-02
guidesymcheck> mean and sd:         0.4525919750        0.3511296322 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5524204005        1.5524204005       -3.6736025833
guidesymcheck> mean and sd:         0.4715994594        0.3691937744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.7424118820        2.5246648163       -3.3583033244
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61521 E=    -120.423905587181     steps=   63 RMS= 0.61921E-02 Markov E=    -120.432431729301     t=     3710.5
guidesymopt> initial guidesym value for identity orientation=    -20.31504555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95122111    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45924485     iterations=    15 aa    -0.604491        0.871760       -0.267131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51362584     iterations=    11 aa     0.740061        -1.10103         2.58732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80465744     iterations=    13 aa      1.23083         2.25449        -1.00557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43978792     iterations=    18 aa     0.467885         2.44129        -1.25942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54026861     iterations=    17 aa      1.92163         2.25975        -1.24656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08077236     iterations=    13 aa      2.63544        0.353806       -0.393588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39791930     iterations=     6 aa      2.37013        0.262207        0.458537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14284844     iterations=     9 aa    -0.157310E-01     2.05130         1.63769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80465744     iterations=     8 aa    -0.102869       -0.896664        -1.30539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30286663     iterations=     8 aa     0.462638        -2.03611       -0.275771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14284844     iterations=     7 aa      1.36268        -1.63628        -1.77113    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95122111     iterations=    13 aa     -1.34006        -1.77228        0.196430    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80465744     iterations=     7 aa     0.404487       -0.731151       -0.144508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80465744     iterations=     9 aa      2.05625         1.84973        -1.21265    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.95122111     iterations=    14 aa     0.732481        0.569507       -0.156997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80465744     iterations=    24 aa    -0.667041       -0.850705        -2.31112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32453397     iterations=    12 aa      1.23780       -0.910539        -1.24924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95122111     iterations=     5 aa      1.04745       -0.584955        -2.28212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12229166     iterations=    13 aa      1.31251        0.449388        0.304147E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47777277     iterations=     6 aa      1.45059       -0.620265        -2.64555    
guidesymopt> BEST orientation guidesym value     -20.95122111     for aa      1.047453736       -0.5849546159        -2.282115837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4239056     RMS=    0.6192130439E-02
guidesymcheck> mean and sd:         0.4499294309        0.3503027667 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5696668826        1.5696668826       -3.6588467432
guidesymcheck> mean and sd:         0.4674697483        0.3646141462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6873227926        2.4336090842       -3.3619631798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61522 E=    -120.432379967483     steps=   78 RMS= 0.59499E-02 Markov E=    -120.423905587181     t=     3710.6
guidesymopt> initial guidesym value for identity orientation=    -20.33959303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58093796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32988087     iterations=    14 aa     -1.31489        -1.05462        -1.34462    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66699556     iterations=    14 aa      1.51518         2.15565        -1.08366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39988790     iterations=     8 aa     -1.72183         1.75930         1.50707    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66699556     iterations=    14 aa     -1.10095       -0.680455        -2.93269    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03287465     iterations=    22 aa     -1.45123       -0.177232       -0.104171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22488256     iterations=    13 aa      1.35024        0.333042        0.511723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34855752     iterations=     9 aa     0.856368E-01    -1.25108         1.89007    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93022228     iterations=     7 aa     0.174161        -2.38353        0.933002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58093796     iterations=     8 aa    -0.126581        0.676935E-01   -0.819496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37121963     iterations=     9 aa     0.116529        -2.64300        -1.03586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66699556     iterations=    13 aa     0.843203         2.35708       -0.886472    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58093796     iterations=    13 aa     0.781683         3.01034        0.214111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44309952     iterations=    20 aa     0.358754       -0.758738        -1.01510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26811961     iterations=    11 aa      1.91395        -1.01241        0.771168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23432317     iterations=     7 aa     -1.17938         1.05749         1.19879    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66699556     iterations=    14 aa      1.05121        0.391041         2.47458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66699556     iterations=    11 aa    -0.151243       -0.898289        -1.41592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97454400     iterations=     9 aa    -0.505446        -2.38521       -0.310812    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28340900     iterations=     9 aa     -1.90295        0.804292       -0.217035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66699556     iterations=    12 aa     0.816045       -0.329243         1.12447    
guidesymopt> BEST orientation guidesym value     -20.93022228     for aa     0.1741611865        -2.383528074        0.9330016262     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4323800     RMS=    0.5949873427E-02
guidesymcheck> mean and sd:         0.4615977340        0.3641943310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.7337555367        1.7337555367       -3.3605586375
guidesymcheck> mean and sd:         0.4404583652        0.3446282201 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5008553504        1.6361598373       -3.6715793325
      15        1.5580590017        2.4962335236       -3.3073121383
guidesymcheck> suggest replacing atom       15 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61523 E=     -119.4411061212 steps=   82 RMS= 0.77504E-02                               t=     3710.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61524 E=     -119.4944160116 steps=   83 RMS= 0.69591E-02                               t=     3710.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61525 E=    -120.560509822525     steps=   75 RMS= 0.73546E-02 Markov E=    -120.432379967483     t=     3710.8
guidesymopt> initial guidesym value for identity orientation=    -19.95836401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19551723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06240854     iterations=    11 aa     0.916738         1.35459         1.32203    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58683268     iterations=     7 aa      1.14622        0.679144         2.65814    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04225767     iterations=     8 aa      3.03225        0.134584        0.397440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04225767     iterations=     7 aa     0.378432        0.161718        -2.99676    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71378080     iterations=    20 aa     0.783382E-01    -1.28678         2.10267    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35367926     iterations=    14 aa    -0.343886         2.14980        -1.78257    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71378080     iterations=    14 aa     -1.07994        0.249759        -1.22738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19551723     iterations=    10 aa     -3.28977        0.320725        0.197140E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58683268     iterations=     8 aa     0.395189       -0.842959       -0.353365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58683268     iterations=    20 aa      1.01585       -0.142858         1.47779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59234631     iterations=    14 aa    -0.550732       -0.829828        0.535658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54781743     iterations=     9 aa      1.87175        -1.04094        0.473186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35367926     iterations=    22 aa      1.09711        -1.01152        -1.06453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54781743     iterations=    18 aa    -0.388681        0.974785       -0.519085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04285909     iterations=    12 aa     0.951586         1.52266        0.800401    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71378080     iterations=    10 aa    -0.103731        -1.21803         1.85345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01279490     iterations=     9 aa     0.951054E-01   -0.190847       -0.269105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68385621     iterations=     9 aa    -0.487205        -2.29214        0.668807    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71378080     iterations=    17 aa     0.155238         2.37123         1.17128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54781743     iterations=    16 aa    -0.443922        0.945442       -0.411073    
guidesymopt> BEST orientation guidesym value     -20.71378080     for aa    -0.1037306736        -1.218027282         1.853446961     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5605098     RMS=    0.7354582403E-02
guidesymcheck> mean and sd:         0.4823544042        0.3841491033 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0414614103        2.0414614103       -3.6912381690
guidesymcheck> mean and sd:         0.4895680557        0.4005844487 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6918909304        1.7733196542       -3.4552734603
      18        1.9946511886        4.0361125990       -3.6912381690
guidesymcheck> suggest replacing atom       18 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61526 E=     -119.2059502718 steps=   92 RMS= 0.69849E-02                               t=     3710.9
guidesymcheck> suggest replacing atom       15 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61527 E=     -120.1256802276 steps=  106 RMS= 0.69860E-02                               t=     3711.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61528 E=    -120.357523806087     steps=   55 RMS= 0.66130E-02 Markov E=    -120.560509822525     t=     3711.0
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.76809696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53274432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32600856     iterations=    14 aa     -2.25468       -0.655135       -0.324749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78240174     iterations=    16 aa    -0.686087       -0.985046       -0.481405    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53274432     iterations=     9 aa     0.186985       -0.894640       -0.703018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08804238     iterations=    11 aa     -2.14779        -1.92540         1.02662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79800704     iterations=     7 aa      1.17570        -2.86665        0.698361E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51222986     iterations=    10 aa    -0.911741         1.02133        -2.37651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78240174     iterations=     9 aa     0.697665         1.82612       -0.402261E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53971901     iterations=    10 aa     -1.59209        -1.96411        -1.48910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53274432     iterations=     8 aa    -0.248199       -0.968050        -1.54545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78240174     iterations=    10 aa    -0.868258       -0.863322       -0.795711    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53971901     iterations=    11 aa    -0.349722         1.04826       -0.656791    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53971901     iterations=    24 aa     -1.29056       -0.728823         2.42829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32600856     iterations=    13 aa     0.730242        0.370832       -0.261146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32600856     iterations=    10 aa    -0.252291         1.00928         2.24808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81101025     iterations=     9 aa     -1.78018        0.489310        0.951548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32600856     iterations=    11 aa     0.800527       -0.803508        -2.58194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88056631     iterations=    12 aa     -1.29989        -1.37124         1.78864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24699390     iterations=    16 aa     0.786734       -0.629799        -2.83562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24699390     iterations=    10 aa     -1.18998         3.04928        -1.04313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53274432     iterations=    16 aa     -2.51695       -0.368293         1.10362    
guidesymopt> BEST orientation guidesym value     -20.53971901     for aa    -0.3497221289         1.048255281       -0.6567905105     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3575238     RMS=    0.6613016218E-02
guidesymcheck> mean and sd:         0.4300856054        0.3173832306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7335157967        1.7335157967       -4.0644556434
guidesymcheck> mean and sd:         0.4409782203        0.3053345740 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61529 E=    -120.402815957206     steps=   62 RMS= 0.72799E-02 Markov E=    -120.357523806087     t=     3711.0
guidesymopt> initial guidesym value for identity orientation=    -19.75018047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44267972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72084297     iterations=    10 aa    -0.536780        -2.18900        -2.06614    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59468505     iterations=    13 aa     -1.51763        -2.00603        -1.45548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44267972     iterations=    17 aa     -1.14318       -0.813000        -2.80246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44267972     iterations=    11 aa    -0.515591        -1.00013        -1.99298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72084297     iterations=     8 aa     -1.18048        0.950421       -0.604756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38035977     iterations=     7 aa    -0.586817       -0.870952        0.875323    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38035977     iterations=    11 aa      2.03084        0.662168       -0.214472    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59468505     iterations=    23 aa    -0.404118         1.01108       -0.560440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18764962     iterations=    14 aa    -0.815073E-01    0.959145         1.99377    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09619188     iterations=    16 aa     -1.92631       -0.603475E-01    0.186848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18764962     iterations=    15 aa    -0.326000         1.00552         2.40809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18764962     iterations=    26 aa     0.653070        -2.59354         1.06226    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79398556     iterations=    15 aa    -0.118374        0.734042E-01    -3.07880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38035977     iterations=    20 aa      1.18672         1.83575        0.581186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44267972     iterations=    10 aa     0.567115         2.31239       -0.898821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44267972     iterations=     9 aa      1.07976        0.140040E-01     1.77937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72830957     iterations=    11 aa      2.70966       -0.286364       -0.712196    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.59468505     iterations=    12 aa     0.545902E-01     1.16628        -1.32128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77875664     iterations=    16 aa     0.528335        -2.35969        0.163152    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59468505     iterations=    12 aa     0.968233         1.11416        -2.44939    
guidesymopt> BEST orientation guidesym value     -20.59468505     for aa     0.5459023888E-01     1.166276067        -1.321282505     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4028160     RMS=    0.7279861776E-02
guidesymcheck> mean and sd:         0.4090533556        0.2924327412 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4095069174        1.4095069174       -4.0496473064
guidesymcheck> mean and sd:         0.4586254189        0.3752398878 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7537871106        2.7133254013       -3.2844527356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61530 E=    -120.500849806350     steps=   69 RMS= 0.77708E-02 Markov E=    -120.402815957206     t=     3711.1
guidesymopt> initial guidesym value for identity orientation=    -19.87376494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48429306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00882352     iterations=     9 aa      2.30190        0.293854        0.460090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40191794     iterations=    16 aa      2.63586        -1.79274         1.25502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91110713     iterations=    10 aa     -1.45599        0.372403        0.187751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99300772     iterations=    13 aa     0.274063        -1.23784        0.746171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91110713     iterations=     8 aa      1.42595       -0.824178       -0.239937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99300772     iterations=    11 aa      2.19543        0.450000        -1.45391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21843385     iterations=     7 aa     -1.07657         1.81674        -1.21347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16804731     iterations=    10 aa     -1.93856       -0.995916       -0.544382    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76429781     iterations=    14 aa     0.532538        -2.07314       -0.537781    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99300772     iterations=     9 aa     0.543862         1.83062       -0.103246    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76429781     iterations=    20 aa      1.08584        -1.79686       -0.190561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21843385     iterations=     7 aa     0.681626        -1.26008        -1.65710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56565954     iterations=    15 aa     0.422059       -0.885638       -0.351823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86275521     iterations=    10 aa      2.11624       -0.473690         2.13853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91110713     iterations=    10 aa     -1.53939       -0.179065        0.772403    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03908170     iterations=     8 aa    -0.261193        -2.18383       -0.380424    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40191794     iterations=    12 aa     0.452389        0.682669        0.726716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56565954     iterations=    11 aa      1.07108         2.20015        -1.15044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91110713     iterations=     9 aa    -0.949521         1.24461       -0.881229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88498345     iterations=     6 aa      1.52194        -1.62912         1.06297    
guidesymopt> BEST orientation guidesym value     -20.76429781     for aa     0.5325380102        -2.073139915       -0.5377812452     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5008498     RMS=    0.7770780914E-02
guidesymcheck> mean and sd:         0.4282443806        0.3033418480 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4040038427        0.2862180268 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.4728399805        1.8990454872       -4.0539355591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61531 E=    -120.467023124943     steps=   78 RMS= 0.64048E-02 Markov E=    -120.500849806350     t=     3711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61532 E=    -119.345116853293     steps=  116 RMS= 0.72919E-02 Markov E=    -120.500849806350     t=     3711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61533 E=    -120.481424649020     steps=  110 RMS= 0.58519E-02 Markov E=    -120.500849806350     t=     3711.3
guidesymopt> initial guidesym value for identity orientation=    -19.95231038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96032966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00379793     iterations=     7 aa     -1.42409         1.20292         1.59234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09627893     iterations=     8 aa      1.24345         2.41767         1.23493    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96032966     iterations=     9 aa      2.25882         1.02777         1.41276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97074249     iterations=    10 aa     0.277884       -0.660702         2.78547    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98786619     iterations=     8 aa     -3.02792        0.496696       -0.931453E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51401676     iterations=    14 aa     0.266980        0.821483         1.15565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97318912     iterations=     9 aa     -2.09403        0.361045E-01   -0.260301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14651699     iterations=    12 aa     -1.73158       -0.556080       -0.811747E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06520834     iterations=    13 aa     0.159697        -1.25832        0.568262    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.96032966     iterations=    11 aa     0.847884        -1.91129       -0.357667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67940188     iterations=    17 aa    -0.412387        -1.04349         1.24121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14651699     iterations=     9 aa     -1.08669         2.11825        -1.84429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51401676     iterations=     8 aa     0.787403        0.253896       -0.624431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01910316     iterations=     8 aa     -1.51123       -0.348395        0.925575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38363023     iterations=    14 aa      1.14920       -0.221103        -1.93511    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06520834     iterations=     5 aa     -1.43975       -0.408535        -1.84456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51401676     iterations=    12 aa     -2.43813        0.375361       -0.758489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67940188     iterations=     9 aa     0.582049         2.17446        0.929409    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96032966     iterations=    16 aa     -1.82176        -1.88811        -1.54885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49874333     iterations=    22 aa     0.900969        0.214875       -0.650482    
guidesymopt> BEST orientation guidesym value     -20.96032966     for aa      2.126890421         1.556694388         1.557905478     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4814246     RMS=    0.5851931577E-02
guidesymcheck> mean and sd:         0.4113626330        0.2947982506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4046103074        1.4046103074       -2.7430032678
guidesymcheck> mean and sd:         0.4064340117        0.3034872179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7062018312        2.0001040652       -4.0370062316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61534 E=    -118.958403976985     steps=  117 RMS= 0.73516E-02 Markov E=    -120.481424649020     t=     3711.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61535 E=    -120.479696562173     steps=   59 RMS= 0.76279E-02 Markov E=    -120.481424649020     t=     3711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61536 E=    -120.636975810369     steps=  129 RMS= 0.79437E-02 Markov E=    -120.479696562173     t=     3711.5
guidesymopt> initial guidesym value for identity orientation=    -20.14790782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22945292    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26327649     iterations=    15 aa     0.987942        -2.17669       -0.116280    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33509639     iterations=    18 aa      1.89547        -1.87585        -1.38849    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23240012     iterations=    18 aa     0.839792         1.07318        -2.79785    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33509639     iterations=    14 aa    -0.970932        0.927187        -2.51740    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33509639     iterations=    12 aa      2.25755        0.735346E-01   -0.683502    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46456424     iterations=     6 aa      1.17679        0.885627E-01     1.84138    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39908793     iterations=    12 aa     -2.41771        0.180501       -0.704572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26327649     iterations=    16 aa     -2.57702        -1.43444        -1.16738    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30498620     iterations=    14 aa     -1.19149       -0.231011E-01    -1.32627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75828230     iterations=    15 aa      1.38524        0.470262        0.509693E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02536712     iterations=     7 aa      1.36089        0.730437         2.01114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38037076     iterations=    10 aa      2.17723       -0.224151        0.919529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38037076     iterations=    14 aa      2.26483        0.233554         1.13979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38037076     iterations=    23 aa      2.12631       -0.387909        0.831668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33509639     iterations=    11 aa     0.528841         2.22073        0.766287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98516438     iterations=     9 aa     0.675721         1.57278        0.523342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38037076     iterations=     9 aa     0.197723        -2.12872       -0.744354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30498620     iterations=    14 aa      2.20344       -0.119668       -0.980422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26327649     iterations=    16 aa     0.158322        0.809840        -1.40798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46456424     iterations=     8 aa      1.60211         1.99040        -1.34585    
guidesymopt> BEST orientation guidesym value     -20.46456424     for aa      1.176792170        0.8856274128E-01     1.841382791     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6369758     RMS=    0.7943749306E-02
guidesymcheck> mean and sd:         0.4792991989        0.2953492916 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4293115622        1.4293115622       -3.6016048737
guidesymcheck> mean and sd:         0.4818985520        0.3238917935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7395460072        3.1688575694       -3.6016048737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61537 E=    -119.879181703057     steps=  133 RMS= 0.58017E-02 Markov E=    -120.636975810369     t=     3711.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61538 E=    -120.397621224013     steps=   78 RMS= 0.54468E-02 Markov E=    -120.636975810369     t=     3711.7
guidesymopt> initial guidesym value for identity orientation=    -20.07836597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52212322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54209870     iterations=    13 aa      1.97242        -1.71401        -1.43913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29994815     iterations=    13 aa     -1.44396        -1.81059        0.577057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14348112     iterations=     8 aa     0.227700E-01   -0.534378E-01    0.384751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52212322     iterations=    11 aa     0.754402         2.25649        -1.05958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46750569     iterations=    15 aa     0.564834        0.662394        0.436270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97747508     iterations=    12 aa    -0.325070        -1.20408        0.256464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24006588     iterations=    10 aa    -0.698231        0.787531        0.107729E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14348112     iterations=     9 aa     0.382539E-01   -0.462417E-01    0.961260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19418842     iterations=    13 aa     0.929486        -1.53778         2.13362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05428422     iterations=     8 aa     -2.13515        0.844347E-01     1.57235    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54209870     iterations=     9 aa    -0.587805       -0.845567        0.493936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24006588     iterations=    13 aa     -3.05218       -0.855306        -1.66098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24006588     iterations=    13 aa     -1.20767       -0.121500         1.70165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25198146     iterations=    12 aa      1.11016       -0.293013        -1.36288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14348112     iterations=     8 aa    -0.470968E-01   -0.490609E-01    -1.95008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25198146     iterations=     8 aa    -0.622702         1.37797         2.60415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97178543     iterations=    10 aa    -0.196736        -1.72095        -2.46140    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52212322     iterations=    11 aa     0.317202       -0.952277       -0.608284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99005801     iterations=    11 aa     -1.64955        0.398997        -1.00524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46871518     iterations=    11 aa     -2.04792         1.87841        -1.07152    
guidesymopt> BEST orientation guidesym value     -20.54209870     for aa    -0.5878052297       -0.8455668745        0.4939359160     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3976212     RMS=    0.5446833380E-02
guidesymcheck> mean and sd:         0.4463507275        0.2804785357 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706857136        0.3191422907 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6944339197        2.1345953653       -3.5417879049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61539 E=    -120.160877982527     steps=   78 RMS= 0.72227E-02 Markov E=    -120.397621224013     t=     3711.8
guidesymopt> initial guidesym value for identity orientation=    -20.23703300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34893863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31632642     iterations=    11 aa     0.804820        -1.92744       -0.315966    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70980879     iterations=    11 aa     0.297831E-01    -1.06809        -1.27668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43056555     iterations=     8 aa     -1.59182        0.832903         1.62172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64726075     iterations=    15 aa     -1.03889        0.853734        -2.49140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09094481     iterations=    11 aa      1.24807        -1.01506         2.13854    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16422222     iterations=    13 aa     -1.36080        0.453225       -0.514769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34893863     iterations=    11 aa     0.154793E-01    0.193828         2.98812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64726075     iterations=     8 aa      2.07523        0.719298       -0.425598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15704542     iterations=     9 aa      1.59051        -1.44305         1.56626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15704542     iterations=     9 aa     -1.14496         1.14169         1.84733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18507051     iterations=     8 aa    -0.559635        -1.75997        0.584149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99844162     iterations=     8 aa     0.207396         1.07890       -0.159097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64726075     iterations=    13 aa     0.971811         1.97634        0.463138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60845707     iterations=     7 aa     0.891028        0.811342E-01    -1.22569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34893863     iterations=    11 aa     -2.33594         1.94382       -0.125240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19902275     iterations=     5 aa     -1.47444        -1.52405       -0.293401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32147608     iterations=    15 aa      2.36988        0.289035        0.800643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27160962     iterations=    12 aa     0.656073        -1.53962         1.93914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26881997     iterations=    21 aa    -0.409227         2.47471         1.43394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10705225     iterations=    11 aa     -1.85448         1.23634       -0.490579    
guidesymopt> BEST orientation guidesym value     -20.70980879     for aa     0.2978310836E-01    -1.068088045        -1.276680492     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1608780     RMS=    0.7222678470E-02
guidesymcheck> mean and sd:         0.4614882048        0.3074526878 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4714282141        0.3289759640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5866881335        1.9834904187       -3.2688373158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61540 E=    -118.811837487127     steps=  112 RMS= 0.70491E-02 Markov E=    -120.160877982527     t=     3711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61541 E=    -120.161381117317     steps=   69 RMS= 0.59658E-02 Markov E=    -120.160877982527     t=     3711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61542 E=    -119.694004036160     steps=  159 RMS= 0.66692E-02 Markov E=    -120.161381117317     t=     3712.0
guidesymopt> initial guidesym value for identity orientation=    -20.14206488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17334932    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51850863     iterations=    12 aa    -0.195140        -2.34474        0.736713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17334932     iterations=     8 aa     0.464060E-01   -0.367198E-01    -1.30494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16167294     iterations=     6 aa      1.34843        -1.15151        -1.86437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78351938     iterations=    12 aa      1.06499        -2.47560        0.383832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21694606     iterations=    12 aa     0.191163        0.845359        -1.84717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12988944     iterations=     8 aa      1.17561        -1.12246        -1.07261    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64549799     iterations=    16 aa     0.942154       -0.391121        0.927970    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21694606     iterations=     9 aa    -0.428306        0.607239       -0.263601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17334932     iterations=     9 aa     0.446356E-01   -0.402052E-01    -1.43256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93368528     iterations=    11 aa     -2.16154         1.58120        0.880613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94398523     iterations=    13 aa    -0.468916         2.61900        0.549045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12988944     iterations=    12 aa     -1.52646       -0.688896        0.773339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12988944     iterations=    10 aa     0.787131         1.70824         1.85191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06903471     iterations=    10 aa     0.976504E-01    -1.69907         2.05164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80248962     iterations=    14 aa    -0.325062       -0.184777        -1.28383    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32282630     iterations=    15 aa    -0.569300       -0.901030        0.587604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93368528     iterations=    18 aa    -0.530448         2.40151        0.328826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06525562     iterations=    15 aa     -1.58860        -1.82447         1.27178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32282630     iterations=    14 aa     -1.14350        0.840129E-01    -1.36034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05967192     iterations=     6 aa      1.77880       -0.319794       -0.352132    
guidesymopt> BEST orientation guidesym value     -20.64549799     for aa     0.9421542148       -0.3911212433        0.9279700889     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6940040     RMS=    0.6669211214E-02
guidesymcheck> mean and sd:         0.4928043059        0.4003589733 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4992171244        0.3901779550 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8539266886        3.2218222923       -3.5316063741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61543 E=    -119.909919855310     steps=   80 RMS= 0.77837E-02 Markov E=    -119.694004036160     t=     3712.1
guidesymopt> initial guidesym value for identity orientation=    -19.99677947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04295061    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12392557     iterations=    15 aa    -0.611927       -0.839830        0.482999    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78712465     iterations=    13 aa     -1.95753        0.965608        0.472831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85332617     iterations=    16 aa     0.890761         1.74438         1.01192    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78712465     iterations=    10 aa     0.963539       -0.379454        0.899096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02143326     iterations=    10 aa    -0.353307        0.620148       -0.536792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36782158     iterations=    14 aa     -2.40690        0.624944        -1.07943    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15922571     iterations=    14 aa     0.270103        0.668474         1.99392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02143326     iterations=    11 aa    -0.404740        0.581965       -0.364799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03450870     iterations=     6 aa      1.19296       -0.917330         2.72857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77144581     iterations=     5 aa      1.55248         1.94076       -0.471707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06037276     iterations=     8 aa     0.218829         1.14798        -1.80135    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78712465     iterations=    18 aa     0.894406         2.25184        -1.16426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86722329     iterations=    11 aa    -0.253244       -0.374179E-01    0.249999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36782158     iterations=    16 aa      1.03668       -0.574568E-01    -1.60202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02143326     iterations=    13 aa     0.501857        -2.45887       -0.518562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91940211     iterations=    11 aa     0.304680E-01    0.831387        -1.06885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91940211     iterations=    16 aa      1.02714        0.619396        -2.87593    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13404948     iterations=    12 aa     -1.02644         1.48055        -2.62919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00194085     iterations=     9 aa     -2.23219        0.182483        -1.83743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99313707     iterations=    19 aa     0.212877        0.450568        -2.63779    
guidesymopt> BEST orientation guidesym value     -20.78712465     for aa     -1.957532908        0.9656075539        0.4728312213     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9099199     RMS=    0.7783726402E-02
guidesymcheck> mean and sd:         0.4641496525        0.4012866690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8455357116        1.8455357116       -3.6129526901
guidesymcheck> mean and sd:         0.4828961719        0.4306999892 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61544 E=    -119.902163649401     steps=   61 RMS= 0.79124E-02 Markov E=    -119.909919855310     t=     3712.1
guidesymopt> initial guidesym value for identity orientation=    -20.06976063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09900853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23174641     iterations=    11 aa      2.18459         1.19884        -1.86355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10332105     iterations=     9 aa     0.975990         1.52945         1.74000    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67095357     iterations=    23 aa     -1.21441         1.76580       -0.110722    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67095357     iterations=    13 aa     -2.35851       -0.295206         1.09209    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67095357     iterations=    14 aa     -2.14525        0.591536        0.691517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90351095     iterations=    17 aa     0.473141         2.50168        0.849464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06658035     iterations=    15 aa    -0.173004         1.95808        -2.45750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87455326     iterations=     6 aa    -0.948120        -2.00148         1.33573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10332105     iterations=    12 aa      1.49620       -0.227152       -0.339833E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27022256     iterations=    11 aa      1.19661         1.57339        0.414121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07049566     iterations=     6 aa     0.283456E-01    -1.07674         1.22829    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39003134     iterations=     6 aa    -0.190806E-01     1.18888         1.83498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25962459     iterations=    14 aa     0.435319        0.482948         1.31304    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67095357     iterations=    12 aa     -2.04515        0.805453        0.574486    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26753535     iterations=     8 aa     -2.38287        0.725465        -1.10204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23174641     iterations=     9 aa     0.121816        -1.30714       -0.657440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81661525     iterations=    10 aa      1.92229         1.62918       -0.640049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90351095     iterations=     9 aa    -0.614844       -0.499862        0.445763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99449551     iterations=     6 aa    -0.742569        0.903156         1.99073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09900853     iterations=    14 aa     0.461571E-01    0.609888E-01    0.464358    
guidesymopt> BEST orientation guidesym value     -20.67095357     for aa     -2.145254984        0.5915355163        0.6915174159     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9021636     RMS=    0.7912442709E-02
guidesymcheck> mean and sd:         0.4788483368        0.3734491505 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5310173176        0.4576505473 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61545 E=    -119.890621204286     steps=  141 RMS= 0.74223E-02 Markov E=    -119.902163649401     t=     3712.3
guidesymopt> initial guidesym value for identity orientation=    -19.99394615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42636631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44537619     iterations=    11 aa      2.12666        -1.32330        -1.14381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18713049     iterations=    17 aa     -1.99379       -0.607734        -1.52238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42636631     iterations=    18 aa     0.902734        0.497812       -0.620657E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33847005     iterations=    12 aa    -0.889294        -2.05243        0.346455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41986595     iterations=     9 aa      1.29544       -0.540564         1.28740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18713049     iterations=     7 aa      1.76453        -1.14904         1.56318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22921487     iterations=    11 aa      1.80987       -0.210956       -0.422098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96379562     iterations=     6 aa    -0.411503       -0.651829E-01    0.248053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37453789     iterations=     9 aa    -0.418617E-01    -2.42893       -0.580323    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46650135     iterations=    10 aa     -1.02527       -0.679317E-01     1.58198    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22921487     iterations=    11 aa     -1.25235        0.706216        -1.16165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42636631     iterations=     7 aa    -0.683672         1.33081         2.63613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90159899     iterations=    12 aa     -2.52523        0.246744        0.575337E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44260680     iterations=    12 aa    -0.820073        0.633611        0.273741    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86566478     iterations=    11 aa     -2.32389        -1.17878         1.32255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15719149     iterations=    13 aa      1.57635        0.385019        -1.52186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95541212     iterations=    10 aa     0.367728         2.12664        -1.58053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42636631     iterations=     7 aa     0.940590        -1.03462        -2.41954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29260157     iterations=    27 aa     -1.33062        0.540570       -0.650468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29260157     iterations=    13 aa     -1.14114       -0.988215         1.15756    
guidesymopt> BEST orientation guidesym value     -20.86566478     for aa     -2.323886585        -1.178783554         1.322551205     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8906212     RMS=    0.7422282872E-02
guidesymcheck> mean and sd:         0.4131705909        0.2795333747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3008852574        1.3008852574       -3.2643344162
guidesymcheck> mean and sd:         0.4344933941        0.3350044024 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8678850814        3.1687703388       -3.2643344162
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61546 E=    -119.669653508117     steps=  113 RMS= 0.63209E-02 Markov E=    -119.890621204286     t=     3712.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61547 E=    -119.244613662488     steps=   98 RMS= 0.77343E-02 Markov E=    -119.890621204286     t=     3712.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61548 E=    -120.187214031545     steps=   84 RMS= 0.64433E-02 Markov E=    -119.890621204286     t=     3712.5
guidesymopt> initial guidesym value for identity orientation=    -20.03112409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41182273    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52862737     iterations=     8 aa     -1.04175       -0.510803         2.24178    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52862737     iterations=    14 aa      1.54336        -1.61706       -0.419272E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52862737     iterations=    12 aa    -0.763294        0.498770        0.356104    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52862737     iterations=    12 aa    -0.488493        0.773254       -0.441162    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52862737     iterations=     9 aa    -0.388391        -2.41527       -0.976185    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64656923     iterations=    10 aa     0.951889        0.442837       -0.221485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34684090     iterations=     6 aa     0.503150         2.13227         1.81015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45031601     iterations=    14 aa      1.22548        -3.02047        -1.45492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54999757     iterations=    11 aa      2.40983        0.603909        -2.01634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09897031     iterations=    11 aa      2.38090       -0.167393        -1.63002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98748495     iterations=    14 aa    -0.408714E-01   -0.364828        -2.44033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48662514     iterations=    21 aa    -0.547763       -0.730035        0.503817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94080631     iterations=    12 aa    -0.676868E-01    -2.86576       -0.354203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48662514     iterations=    10 aa    -0.829918       -0.373282       -0.435067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44442525     iterations=    19 aa      2.32061        0.777946E-01     1.21455    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64656923     iterations=     6 aa    -0.234397E-01     1.23954         1.84272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52862737     iterations=    18 aa    -0.493681E-01    0.990748        -1.38934    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22129716     iterations=    14 aa     -1.19372        0.812752        -1.39410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54999757     iterations=    12 aa     -1.11491        -1.16030        -1.72484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98578197     iterations=     7 aa     0.816015         2.82696        0.571298    
guidesymopt> BEST orientation guidesym value     -20.64656923     for aa     0.9518889010        0.4428372400       -0.2214854953     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1872140     RMS=    0.6443276049E-02
guidesymcheck> mean and sd:         0.4658158423        0.3785169066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.2616903565        2.2616903565       -3.1821734332
guidesymcheck> mean and sd:         0.4773136839        0.3999747454 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.9159325470        4.1776229036       -3.1821734332
      38        2.2227878514        2.8501605074       -3.5500725090
guidesymcheck> suggest replacing atom       38 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61549 E=     -118.8181080532 steps=   63 RMS= 0.74762E-02                               t=     3712.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61550 E=     -119.6056668827 steps=   95 RMS= 0.67319E-02                               t=     3712.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61551 E=    -119.564627595975     steps=   91 RMS= 0.74979E-02 Markov E=    -120.187214031545     t=     3712.7
guidesymopt> initial guidesym value for identity orientation=    -20.46257717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13572988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86036622     iterations=    10 aa    -0.856288        0.614670        -2.31994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71200313     iterations=    18 aa    -0.674399        0.965026         2.28600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01283261     iterations=    12 aa      2.29827       -0.298243E-01    0.872889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32499337     iterations=     9 aa      1.59863        -1.20158        -1.06387    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13572988     iterations=    17 aa     -1.63032        -1.34837        0.241898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82598546     iterations=    11 aa    -0.798334       -0.518556       -0.385058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65065000     iterations=     7 aa     -1.57714       -0.422724        0.766030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66853527     iterations=    11 aa     -1.32235       -0.276538E-01    -2.11731    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.13572988     iterations=     9 aa     0.810176        -1.24100        -2.59232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79852356     iterations=    15 aa     -2.43521         1.17933       -0.968268    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60956534     iterations=     9 aa     -2.74767        0.123204       -0.835416E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08612929     iterations=    13 aa    -0.597646        -1.31069        -2.25403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01283261     iterations=    18 aa     0.830407        -2.02533       -0.440491    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13572988     iterations=    31 aa     0.742914        0.741033        0.536258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82125246     iterations=    13 aa      1.54855        -1.44639        0.369663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82598546     iterations=     8 aa     0.299329        -1.09075         1.92296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86036622     iterations=    23 aa      2.35917       -0.989712       -0.939780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66336429     iterations=     9 aa    -0.101188         1.72291        0.354072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59221366     iterations=     8 aa    -0.278777E-01   -0.331911       -0.325925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60956534     iterations=    11 aa     0.363515       -0.172776       -0.817580    
guidesymopt> BEST orientation guidesym value     -21.13572988     for aa     0.7429142649        0.7410333996        0.5362576840     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5646276     RMS=    0.7497912249E-02
guidesymcheck> mean and sd:         0.4773496625        0.4441394989 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.2038939161        2.2038939161       -2.9183191734
guidesymcheck> mean and sd:         0.4892694802        0.4561945815 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        2.0134956277        3.7298693136       -3.1001667414
      38        2.3780957652        3.1025474422       -2.7362051521
guidesymcheck> suggest replacing atom       38 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61552 E=     -119.5896975632 steps=  117 RMS= 0.73192E-02                               t=     3712.8
guidesymcheck> suggest replacing atom       18 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61553 E=     -118.5689696425 steps=   66 RMS= 0.72034E-02                               t=     3712.8
guidesymcheck> new minimum improves the energy from     -119.5646276     to     -119.5896976    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61554 E=    -120.029063484105     steps=   95 RMS= 0.75809E-02 Markov E=    -119.589697563237     t=     3712.8
guidesymopt> initial guidesym value for identity orientation=    -20.50786311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32124466    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32124466     iterations=    23 aa      1.45733        -1.56186       -0.918161E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86331454     iterations=     9 aa     0.183144        0.961372         1.01653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14764595     iterations=    12 aa     -1.25712         2.28036         1.29321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79009174     iterations=    10 aa     -2.00978        -1.16519         1.30304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69964609     iterations=    11 aa     0.233540        -2.27579         1.31355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51124368     iterations=    11 aa    -0.397462         1.34288        0.624588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97950471     iterations=    25 aa     0.994649        0.153796         1.79688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.14764595     iterations=    22 aa    -0.924908         2.34820         1.20054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97950471     iterations=    15 aa    -0.881353E-01   -0.966656        -1.57717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13983856     iterations=    10 aa     -2.35073        -1.24065        0.175119    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32124466     iterations=    11 aa    -0.699941        0.724504       -0.111073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69964609     iterations=    12 aa    -0.289283         1.40527         2.06487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14764595     iterations=     9 aa     -1.06132        0.740103        -2.46874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46833995     iterations=    13 aa    -0.121642         1.83395        -1.05443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52141118     iterations=     7 aa      1.64343       -0.397078        0.154232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66952075     iterations=    10 aa      2.18076        0.129865        0.452533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86331454     iterations=    12 aa     0.891312        -2.32885         1.12135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97950471     iterations=    18 aa     -2.07699         1.00274        0.379332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56089522     iterations=     9 aa      1.05466       -0.614947        0.766690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14764595     iterations=     9 aa      2.15993        0.614970       -0.537888    
guidesymopt> BEST orientation guidesym value     -21.32124466     for aa    -0.6999408992        0.7245043480       -0.1110729410     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0290635     RMS=    0.7580871582E-02
guidesymcheck> mean and sd:         0.4288353718        0.3404403688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5164641132        1.5164641132       -3.6142473028
guidesymcheck> mean and sd:         0.4073505673        0.3191466321 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5965787508        2.2929555995       -3.3829877306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61555 E=    -118.089653223469     steps=   96 RMS= 0.65624E-02 Markov E=    -120.029063484105     t=     3712.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61556 E=    -119.806375244256     steps=   64 RMS= 0.78142E-02 Markov E=    -120.029063484105     t=     3713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61557 E=    -118.939947182179     steps=  123 RMS= 0.79675E-02 Markov E=    -120.029063484105     t=     3713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61558 E=    -120.508030433256     steps=   86 RMS= 0.78823E-02 Markov E=    -120.029063484105     t=     3713.1
guidesymopt> initial guidesym value for identity orientation=    -20.47525801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36190559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49869738     iterations=     9 aa      1.70042       -0.333860         1.71724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83317119     iterations=    11 aa    -0.269957        -2.16854        0.534905    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83317119     iterations=     8 aa     -1.71280        -1.31803       -0.384377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36723198     iterations=     7 aa    -0.139805        -1.75443         1.43086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12311392     iterations=    11 aa     -1.67635        -2.03344         1.63302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66714285     iterations=    14 aa     0.882279E-01    0.998631E-01    0.466763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66056358     iterations=    11 aa     -1.45441         1.88957       -0.516512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95354559     iterations=    14 aa    -0.790620       -0.966015        -2.66687    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36190559     iterations=    13 aa    -0.458590        0.935228       -0.559953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51558573     iterations=     9 aa    -0.601234         1.60799        0.636240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57742825     iterations=    13 aa    -0.714652        -1.63388         1.73412    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36190559     iterations=    14 aa     -1.18582       -0.664952         2.33567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49869738     iterations=     9 aa     0.652355        -1.31363        0.285498    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36190559     iterations=    10 aa     0.927307E-01     1.14462        -1.52345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83317119     iterations=    20 aa     -1.30588        0.812548         2.79711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83317119     iterations=    18 aa     0.755748        0.677943       -0.464516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83317119     iterations=     9 aa     0.984841        0.400572        -1.09076    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36190559     iterations=    11 aa    -0.853262        0.582830        0.378281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66714285     iterations=    15 aa     -3.01614       -0.245610       -0.101530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81028186     iterations=    11 aa    -0.312321       -0.884981        0.841811    
guidesymopt> BEST orientation guidesym value     -21.36190559     for aa    -0.2700683969         1.033811046       -0.9225282806     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5080304     RMS=    0.7882289937E-02
guidesymcheck> mean and sd:         0.4452454955        0.3935688196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2323501456        2.2323501456       -3.8680282889
guidesymcheck> mean and sd:         0.4036778542        0.2996599873 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.3164645209        1.9575622407       -3.5141152778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61559 E=    -120.042088554790     steps=  121 RMS= 0.75097E-02 Markov E=    -120.508030433256     t=     3713.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61560 E=    -120.214617221967     steps=   77 RMS= 0.76832E-02 Markov E=    -120.508030433256     t=     3713.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61561 E=    -118.623625805271     steps=  101 RMS= 0.77738E-02 Markov E=    -120.508030433256     t=     3713.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61562 E=    -120.270755749570     steps=   94 RMS= 0.70225E-02 Markov E=    -120.508030433256     t=     3713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61563 E=    -120.573046045453     steps=   85 RMS= 0.61659E-02 Markov E=    -120.508030433256     t=     3713.4
guidesymopt> initial guidesym value for identity orientation=    -20.41897264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31195974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91173116     iterations=    19 aa     0.380413       -0.892054       -0.724009    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81920190     iterations=    15 aa     0.414468        -1.04641         2.19769    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31195974     iterations=    15 aa      1.85447         2.15881         1.55748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67620008     iterations=    15 aa    -0.336043         1.07803         1.73030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31195974     iterations=    10 aa    -0.797037E-03     1.10035        -1.36822    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31195974     iterations=    16 aa      1.94681         1.99868         1.53415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81920190     iterations=    13 aa    -0.399361         2.43925        0.979716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20829016     iterations=    16 aa     -1.68088        -1.82360        0.881493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59723944     iterations=    17 aa      2.59219        -1.17430         1.86976    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31195974     iterations=    17 aa     -2.04710        -1.86083        -1.52241    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31195974     iterations=    25 aa    -0.453506        -2.30366        -1.05026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81920190     iterations=    17 aa      2.28858        -1.27624        -1.18928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45658213     iterations=     8 aa    -0.698926        -2.02418         1.24230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22198141     iterations=    10 aa      1.04520         1.14491        0.437536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91173116     iterations=    14 aa    -0.366784         2.25707       -0.694038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46435645     iterations=    13 aa    -0.691738       -0.908181       -0.688162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45112123     iterations=     5 aa      1.50514       -0.481875       -0.691324E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31195974     iterations=    16 aa     -1.17388       -0.579527         2.27522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22198141     iterations=    10 aa     -1.28120       -0.974165        0.146741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39173186     iterations=    23 aa     -2.58754        0.345372        0.299314    
guidesymopt> BEST orientation guidesym value     -21.31195974     for aa     -1.173877734       -0.5795270238         2.275217985     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5730460     RMS=    0.6165940859E-02
guidesymcheck> mean and sd:         0.4297937155        0.3634844329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2992653833        2.2992653833       -3.4902444635
guidesymcheck> mean and sd:         0.4053858903        0.2762196675 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61564 E=    -120.797848650145     steps=   92 RMS= 0.62007E-02 Markov E=    -120.573046045453     t=     3713.5
guidesymopt> initial guidesym value for identity orientation=    -20.48530815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58413250    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22729417     iterations=    24 aa    -0.297766        0.995992       -0.817268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44173610     iterations=    14 aa    -0.439397        -2.19707        -2.06271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69079616     iterations=     7 aa     0.516094         1.05829        0.390729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79450938     iterations=    23 aa     -2.15792       -0.200214         1.03542    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22729417     iterations=    12 aa     0.312311         1.14155        -1.81339    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31810453     iterations=     8 aa     0.574413       -0.220767E-01     1.01922    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22729417     iterations=    20 aa     0.342783        -2.18574       -0.671517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.83037545     iterations=    13 aa     -1.03843        0.397578        -2.10637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79450938     iterations=     8 aa     -2.16971       -0.381408         1.12609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45651109     iterations=     8 aa     0.538130        -1.48312         2.00968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83037545     iterations=    16 aa     0.596347        -1.03332         2.39784    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69079616     iterations=    13 aa     -2.18980        0.130000        -1.18451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38100658     iterations=    11 aa     0.245048         2.27946         1.90525    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79450938     iterations=    14 aa    -0.507208        -1.33205        -2.05830    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79450938     iterations=     9 aa    -0.262253        -1.31732        -1.78278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27956327     iterations=    18 aa      1.03775       -0.798410       -0.763088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32906108     iterations=    25 aa    -0.352755         1.62638        0.209273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58413250     iterations=    17 aa    -0.945783        -3.01493        0.142140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32906108     iterations=     8 aa      1.56652       -0.744748         1.64644    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22729417     iterations=    14 aa      2.10766         1.68467         1.48417    
guidesymopt> BEST orientation guidesym value     -21.22729417     for aa      2.107662777         1.684673196         1.484171924     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7978487     RMS=    0.6200659130E-02
guidesymcheck> mean and sd:         0.4175849201        0.3000614104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4640037328        1.4640037328       -3.2577004288
guidesymcheck> mean and sd:         0.4150787194        0.3203986675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9256025183        2.1740874768       -3.7544517383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61565 E=    -120.831506688523     steps=  130 RMS= 0.77478E-02 Markov E=    -120.797848650145     t=     3713.6
guidesymopt> initial guidesym value for identity orientation=    -20.46758287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89822878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77416965     iterations=    32 aa     -2.22602         1.17773        -1.32736    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89822878     iterations=    15 aa     -2.23793        0.695700        0.623028    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10756756     iterations=    21 aa     0.922451        -1.92753       -0.254084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33592396     iterations=    11 aa     0.431951        -2.77835         1.39002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58968117     iterations=    10 aa     -1.25689        0.816415       -0.716173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63215072     iterations=     6 aa     -1.22897        0.577916         2.64933    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10756756     iterations=     8 aa    -0.883087E-01     1.06620        -1.05262    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82055905     iterations=    17 aa      1.86065        -2.17320         1.25350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28005515     iterations=    12 aa     0.471588E-01    -1.32605       -0.357846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84629370     iterations=    10 aa     0.199452       -0.938207         1.98748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54237552     iterations=    22 aa    -0.746697E-01   -0.433118E-01     2.49313    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10756756     iterations=    12 aa      2.03998       -0.802271        0.620979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58968117     iterations=     9 aa     -1.44018       -0.385585        0.644943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84629370     iterations=    11 aa     0.190854       -0.936992         1.97184    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37200774     iterations=    12 aa     -1.30627       -0.649759        -1.89555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58182421     iterations=    21 aa     -1.20242       -0.901308         1.62751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35997845     iterations=    10 aa      2.74625       -0.261904        0.107167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75089377     iterations=    11 aa     -1.59431         1.60264       -0.144528    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10756756     iterations=    29 aa    -0.811190        -2.22630        -1.11700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65427436     iterations=     9 aa     0.506532        0.666268E-01     1.62711    
guidesymopt> BEST orientation guidesym value     -21.10756756     for aa     0.9224505162        -1.927528089       -0.2540838819     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8315067     RMS=    0.7747773781E-02
guidesymcheck> mean and sd:         0.4500907098        0.3673080411 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.0247588102        2.0247588102       -3.7898341231
guidesymcheck> mean and sd:         0.4573437836        0.3893053710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.0800195742        4.1047783844       -3.7898341231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61566 E=    -120.803984544552     steps=  104 RMS= 0.76766E-02 Markov E=    -120.831506688523     t=     3713.7
guidesymopt> initial guidesym value for identity orientation=    -20.38200208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36657701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01562874     iterations=    20 aa     0.992307        -2.40276         1.06178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63598652     iterations=    10 aa     0.321236E-01    -1.47861       -0.636525E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96078717     iterations=    16 aa    -0.441531         1.20581         2.08139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30003820     iterations=    14 aa    -0.761323        0.412143E-01    -2.80958    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36657701     iterations=     9 aa    -0.715699        -2.40286        -1.01421    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36657701     iterations=    10 aa     0.453008        -2.28572       -0.573534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43496687     iterations=    14 aa     -2.65029        -1.67745        0.657020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04559321     iterations=    20 aa      1.65856         1.42484       -0.319049E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36657701     iterations=    11 aa      1.80459         2.37842         1.38213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49068116     iterations=     7 aa    -0.180456         1.77114         2.16501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43077534     iterations=     8 aa      1.58383        -2.34099       -0.317817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04559321     iterations=    18 aa     0.509430         2.21240        0.669815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85452248     iterations=    14 aa      1.40172        -1.07071       -0.814920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04559321     iterations=    22 aa     -2.11395         1.93662         1.47770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32059179     iterations=    14 aa    -0.779301E-01    0.158569         2.01121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63598652     iterations=    12 aa    -0.278993        -1.46526       -0.403321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04559321     iterations=    13 aa     -1.08096        0.256456        -1.77166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04559321     iterations=    13 aa     0.218707        -1.11049         1.87168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04559321     iterations=     9 aa      2.22314        0.396183       -0.622404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49068116     iterations=    10 aa      1.22763        0.575382        0.200400    
guidesymopt> BEST orientation guidesym value     -21.36657701     for aa    -0.7156992926        -2.402862538        -1.014207622     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8039845     RMS=    0.7676596369E-02
guidesymcheck> mean and sd:         0.4232140196        0.4182600007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.8283710273        2.8283710273       -3.8148705991
guidesymcheck> mean and sd:         0.4478052853        0.4424029009 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        2.1698277800        3.5683931858       -3.5351616645
      50        2.4406604178        5.2690314452       -3.8148705991
guidesymcheck> suggest replacing atom       50 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61567 E=     -119.5602768221 steps=  101 RMS= 0.71042E-02                               t=     3713.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61568 E=     -120.8185118060 steps=   56 RMS= 0.69300E-02                               t=     3713.8
guidesymcheck> new minimum improves the energy from     -120.8039845     to     -120.8185118    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61569 E=    -120.659156792672     steps=   79 RMS= 0.71693E-02 Markov E=    -120.818511806009     t=     3713.9
guidesymopt> initial guidesym value for identity orientation=    -20.53323167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76811169    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04888189     iterations=     7 aa     0.521973        0.739670        0.175432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45402072     iterations=     9 aa     -1.06524        -2.29529        0.971459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68573489     iterations=    15 aa     0.453782E-01    -1.13813        -2.04042    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22006809     iterations=    21 aa      1.01808        -1.13164         2.59640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49936468     iterations=    10 aa     -1.11066         2.50064       -0.161900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05493562     iterations=     8 aa     -1.82663         2.29547        -1.20477    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22006809     iterations=    15 aa      1.16798         1.73334        0.205306    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75893857     iterations=    15 aa    -0.379062        -1.53926        -1.91079    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54629298     iterations=    18 aa      2.27436         1.51579         1.28709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22006809     iterations=    27 aa     -1.16390       -0.300874E-01    -1.40522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22006809     iterations=    24 aa      2.02222        0.690508       -0.576794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22006809     iterations=    21 aa      1.40820         1.53582        0.239944E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05493562     iterations=     8 aa    -0.248850        0.928129         2.10595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45402072     iterations=     6 aa     -2.29617       -0.776608E-01   -0.826614E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75719065     iterations=    22 aa      2.08775        0.451388        -1.86445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22006809     iterations=    16 aa     -1.01949       -0.388167       -0.803662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84272363     iterations=    13 aa    -0.777064        -1.21093        -2.54237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84272363     iterations=    17 aa    -0.820595        -3.06204         1.61392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02087613     iterations=    11 aa     -2.08483       -0.575352       -0.596430    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.54629298     iterations=     7 aa      1.07671        0.873988        -2.91261    
guidesymopt> BEST orientation guidesym value     -21.54629298     for aa      2.274360579         1.515789735         1.287092244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8185118     RMS=    0.7169287075E-02
guidesymcheck> mean and sd:         0.4254864670        0.4462011524 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.0144308523        3.0144308523       -3.8427477677
guidesymcheck> mean and sd:         0.4301889531        0.4139265256 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.7198645273        3.2970868080       -3.5205355446
      50        2.3672833059        5.3817141582       -3.8427477677
guidesymcheck> suggest replacing atom       50 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61570 E=     -120.6483234003 steps=   60 RMS= 0.60746E-02                               t=     3713.9
guidesymcheck> suggest replacing atom       12 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61571 E=     -120.8184192905 steps=   31 RMS= 0.69914E-02                               t=     3714.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61572 E=    -119.175160323771     steps=  115 RMS= 0.72868E-02 Markov E=    -120.818511806009     t=     3714.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61573 E=    -120.844262670373     steps=   60 RMS= 0.75829E-02 Markov E=    -120.818511806009     t=     3714.1
guidesymopt> initial guidesym value for identity orientation=    -20.62345953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65202348    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12047488     iterations=    14 aa     -1.23460       -0.613599E-01    -1.29797    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.40151677     iterations=    13 aa    -0.327503E-01    0.994433        -1.20463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79014547     iterations=    11 aa     0.798231        -1.01394       -0.418242    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.12047488     iterations=    12 aa      1.81096        0.911898       -0.406479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60292735     iterations=     9 aa     0.311287        0.891133       -0.170277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67757744     iterations=    11 aa     0.611042E-01   -0.479296        -1.19492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08980207     iterations=     9 aa      1.67420        -2.31204         1.16586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12047488     iterations=    15 aa     -1.27033        0.890744E-01    -1.50390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95546463     iterations=    12 aa    -0.784484       -0.181841       -0.870798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68400528     iterations=    10 aa      1.03062        0.351376        -1.44207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12047488     iterations=    16 aa    -0.604460E-01    -1.23481         1.29896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79263528     iterations=     9 aa      1.21547       -0.160680         1.07405    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40151677     iterations=     9 aa     -1.92696        -1.93341        -1.36237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12047488     iterations=    12 aa    -0.284696        -1.15547        0.963120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95546463     iterations=    12 aa    -0.240864       -0.786796         1.11032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63448106     iterations=    12 aa     -1.86063       -0.440849       -0.114474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45596722     iterations=    12 aa      1.95801        -1.32415         2.03117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08980207     iterations=    13 aa     -2.36161         1.25109        -1.01659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51535747     iterations=     7 aa     0.170836       -0.661850        0.633893E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.40151677     iterations=    13 aa     0.250335         1.03629        -1.69421    
guidesymopt> BEST orientation guidesym value     -21.40151677     for aa     -1.926957243        -1.933411748        -1.362374693     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8442627     RMS=    0.7582936308E-02
guidesymcheck> mean and sd:         0.4587923306        0.4807033226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.1264760457        3.1264760457       -3.8450685203
guidesymcheck> mean and sd:         0.4337834870        0.4052053398 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7128810913        2.9800856247       -2.9908299652
      50        2.2346721584        5.3611482041       -3.8450685203
guidesymcheck> suggest replacing atom       50 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61574 E=     -119.7474676599 steps=  131 RMS= 0.43989E-02                               t=     3714.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61575 E=     -120.8442698437 steps=   75 RMS= 0.78926E-02                               t=     3714.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61576 E=    -120.844218248929     steps=   90 RMS= 0.63698E-02 Markov E=    -120.844262670373     t=     3714.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61577 E=    -120.471234626039     steps=   88 RMS= 0.78342E-02 Markov E=    -120.844218248929     t=     3714.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61578 E=    -120.756031612089     steps=   83 RMS= 0.71990E-02 Markov E=    -120.844218248929     t=     3714.4
guidesymopt> initial guidesym value for identity orientation=    -20.59849502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42478567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60361563     iterations=    12 aa    -0.199017E-01    0.285438E-01    -3.33799    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62789276     iterations=    10 aa      2.13965       -0.839812E-01     2.31159    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62789276     iterations=     9 aa      1.33255         1.19845        -1.18245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59095076     iterations=    13 aa    -0.203532        -2.22022         2.31408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03336915     iterations=     8 aa     -2.34944       -0.592522       -0.400069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50418658     iterations=    14 aa    -0.290929        -2.51255       -0.907141E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62789276     iterations=    12 aa      1.66561        0.909802        -1.50283    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92845406     iterations=    31 aa     0.748421       -0.595060        0.488068    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42478567     iterations=    10 aa      2.44750        0.316764        0.956815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32169583     iterations=     8 aa    -0.255933       -0.704749       -0.103506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62886104     iterations=    10 aa      1.04420       -0.761745        0.328386E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58510811     iterations=    14 aa     0.725036        -1.59447        0.605814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41402670     iterations=     8 aa     0.700203       -0.980570E-01   -0.931570E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62789276     iterations=    11 aa      1.41444       -0.988022         1.57401    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42478567     iterations=    13 aa     0.224616         1.00056        -1.77538    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42478567     iterations=    12 aa     -1.02101       -0.151351         1.81196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59021147     iterations=     9 aa    -0.182707       -0.650221        -2.82425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58510811     iterations=    12 aa    -0.935368        -1.52264       -0.831897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02108611     iterations=    19 aa      2.20741       -0.488153E-01   -0.972250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60361563     iterations=     9 aa     -1.78928        -2.60659       -0.849752E-02
guidesymopt> BEST orientation guidesym value     -21.42478567     for aa      2.447502869        0.3167644199        0.9568147912     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7560316     RMS=    0.7199020102E-02
guidesymcheck> mean and sd:         0.4092125459        0.3465804612 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.5050496926        1.5050496926       -2.9693494098
      12        1.6632938549        1.6632938549       -3.4310604251
guidesymcheck> suggest replacing atom       12 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61579 E=     -119.5536798744 steps=   66 RMS= 0.69055E-02                               t=     3714.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61580 E=     -119.5005085969 steps=   70 RMS= 0.70142E-02                               t=     3714.5
guidesymcheck> mean and sd:         0.4215406303        0.3937634201 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8327207224        3.4960145773       -3.5210506466
      19        2.0324208082        3.5374705008       -3.3069239555
guidesymcheck> suggest replacing atom       19 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61581 E=     -119.5417108470 steps=   39 RMS= 0.67712E-02                               t=     3714.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61582 E=     -119.5511441171 steps=   68 RMS= 0.66828E-02                               t=     3714.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61583 E=    -119.103750078051     steps=  160 RMS= 0.78633E-02 Markov E=    -120.756031612089     t=     3714.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61584 E=    -120.080355489574     steps=  101 RMS= 0.77541E-02 Markov E=    -120.756031612089     t=     3714.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61585 E=    -120.756146092173     steps=   92 RMS= 0.65013E-02 Markov E=    -120.756031612089     t=     3714.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61586 E=    -120.755958247656     steps=   77 RMS= 0.60810E-02 Markov E=    -120.756146092173     t=     3714.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61587 E=    -120.492304926901     steps=   78 RMS= 0.77320E-02 Markov E=    -120.755958247656     t=     3714.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61588 E=    -119.448920837577     steps=   91 RMS= 0.65942E-02 Markov E=    -120.755958247656     t=     3714.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61589 E=    -119.404528315956     steps=  127 RMS= 0.78827E-02 Markov E=    -120.755958247656     t=     3715.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61590 E=    -120.093359626889     steps=   83 RMS= 0.61960E-02 Markov E=    -120.755958247656     t=     3715.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61591 E=    -120.520426594558     steps=  138 RMS= 0.56669E-02 Markov E=    -120.755958247656     t=     3715.1
guidesymopt> initial guidesym value for identity orientation=    -20.67819192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80260148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48611313     iterations=    14 aa     -1.88516       -0.309559       -0.274215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53496385     iterations=    10 aa      1.03301        -1.53441        -1.62517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30990464     iterations=    12 aa    -0.567996        0.772284       -0.568650E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21135267     iterations=    11 aa    -0.591812E-01     2.42154        0.952027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49177099     iterations=     9 aa    -0.111915        -2.31279        -1.71094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58379145     iterations=     8 aa    -0.911076E-02    -1.90098         1.81520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75177588     iterations=     9 aa     -1.12111        -1.10415        -1.14402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.21135267     iterations=    12 aa      2.07701        0.849950       -0.308353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21135267     iterations=    11 aa    -0.291321       -0.923014         1.09979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80732771     iterations=    10 aa     -1.92439        -2.55092        0.984065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80260148     iterations=    10 aa      2.11703         2.21867        0.608126E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66961525     iterations=    11 aa     0.937668        0.442229         1.93732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75177588     iterations=    21 aa      1.33927         1.21521        -1.11136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63478037     iterations=    11 aa    -0.237281         1.86559        -2.42066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59674759     iterations=    11 aa      1.95392       -0.823961        -1.68784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21135267     iterations=    13 aa     0.728574        -1.10378         2.67512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42633566     iterations=     8 aa     0.360633        -1.80873         1.09254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42633566     iterations=     7 aa     0.510582        -1.80407         1.20093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43264134     iterations=    10 aa     0.160057        0.546457         1.11044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59202200     iterations=    11 aa     -3.06639       -0.890346E-01   -0.889250    
guidesymopt> BEST orientation guidesym value     -21.30990464     for aa    -0.5679957727        0.7722837183       -0.5686503280E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5204266     RMS=    0.5666921927E-02
guidesymcheck> mean and sd:         0.4386671015        0.4196864646 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.8167243461        1.8167243461       -3.0166656073
      50        2.3894708626        2.3894708626       -3.7450848714
guidesymcheck> suggest replacing atom       50 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61592 E=     -119.0693944535 steps=  106 RMS= 0.74144E-02                               t=     3715.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61593 E=     -119.7292001302 steps=   74 RMS= 0.70620E-02                               t=     3715.2
guidesymcheck> mean and sd:         0.4469743780        0.4744705194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.9902802454        5.3797511080       -3.6057585811
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61594 E=    -119.449403947927     steps=   95 RMS= 0.78289E-02 Markov E=    -120.520426594558     t=     3715.3
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61595 E=    -119.500865411829     steps=   68 RMS= 0.75713E-02 Markov E=    -120.520426594558     t=     3715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61596 E=    -120.519687590525     steps=   65 RMS= 0.68649E-02 Markov E=    -120.520426594558     t=     3715.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61597 E=    -120.520188702438     steps=   67 RMS= 0.60359E-02 Markov E=    -120.519687590525     t=     3715.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61598 E=    -120.269715890074     steps=   77 RMS= 0.63414E-02 Markov E=    -120.520188702438     t=     3715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61599 E=    -120.520284021810     steps=   49 RMS= 0.73910E-02 Markov E=    -120.520188702438     t=     3715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61600 E=    -120.520215853376     steps=   71 RMS= 0.77286E-02 Markov E=    -120.520284021810     t=     3715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61601 E=    -119.588507918101     steps=   98 RMS= 0.56860E-02 Markov E=    -120.520215853376     t=     3715.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61602 E=    -120.246331453600     steps=  102 RMS= 0.71288E-02 Markov E=    -120.520215853376     t=     3715.6
guidesymopt> initial guidesym value for identity orientation=    -20.85500022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88257579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38800965     iterations=    10 aa     -1.65071        0.901272        -1.93973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76943622     iterations=     9 aa     0.838703        -1.26929        0.995567    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24586930     iterations=    21 aa      2.37452        0.518230E-01   -0.783308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01000508     iterations=    33 aa      1.80439         2.22402        -1.34648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50922219     iterations=     9 aa      1.08958        0.128925         2.88028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01000508     iterations=    20 aa     0.787763         1.12151         2.91142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56138240     iterations=    10 aa     -1.60737         1.17834       -0.474695    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24586930     iterations=    19 aa    -0.706648         2.41138         1.06323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01000508     iterations=    16 aa     0.536943       -0.708910       -0.500824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76943622     iterations=     6 aa     -1.13270        -1.08975        -1.25250    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24586930     iterations=     8 aa    -0.739023       -0.513452       -0.319198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88257579     iterations=     8 aa    -0.346357E-01   -0.119723E-03   -0.376860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01000508     iterations=    13 aa    -0.911584         2.13417       -0.535334    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31071100     iterations=    16 aa     0.166205E-01     1.09011         1.29594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01000508     iterations=    12 aa    -0.980553         2.09503       -0.500984    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.86368882     iterations=    18 aa    -0.898123        0.396588        0.856883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24586930     iterations=    21 aa    -0.914957       -0.213868        -1.02033    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.31071100     iterations=    14 aa     0.514391        0.872087        0.357654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76943622     iterations=    11 aa    -0.239023E-01    -1.44187        0.201475E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78632718     iterations=     9 aa      1.17011         1.14972        0.899344    
guidesymopt> BEST orientation guidesym value     -21.86368882     for aa    -0.8981227581        0.3965876001        0.8568831031     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2463315     RMS=    0.7128814591E-02
guidesymcheck> mean and sd:         0.3142791093        0.2646134884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6548041075        1.6548041075       -3.4820229245
guidesymcheck> mean and sd:         0.3504265667        0.4191793044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        3.0462119760        3.6830429660       -3.6233896289
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61603 E=    -119.310588358185     steps=  151 RMS= 0.68026E-02 Markov E=    -120.246331453600     t=     3715.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61604 E=    -120.157003737298     steps=  144 RMS= 0.61870E-02 Markov E=    -120.246331453600     t=     3715.9
guidesymopt> initial guidesym value for identity orientation=    -20.81399486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97235146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83197829     iterations=     7 aa    -0.312885E-01    0.231421E-01    -2.33218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36861395     iterations=    12 aa      2.39515       -0.109407       -0.766187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74936759     iterations=     7 aa    -0.554695         2.86729       -0.511521    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36861395     iterations=    15 aa     0.334118         2.36200        0.732574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64837913     iterations=     6 aa    -0.379996        -1.55985        -2.14966    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.69313994     iterations=    20 aa    -0.696989        -2.32553        -1.03044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.36861395     iterations=    15 aa    -0.818697       -0.338529       -0.595248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.36861395     iterations=    14 aa      2.26622        0.509406       -0.508507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37383952     iterations=    14 aa     -1.63367        0.521566        -1.62877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97235146     iterations=    10 aa     0.994414        0.668755         2.22979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70264372     iterations=    15 aa    -0.448024         1.24312        -1.67324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63801402     iterations=     8 aa     -2.55363         1.38100       -0.712044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97235146     iterations=    10 aa     0.190646         2.43602        -1.04945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.36861395     iterations=    12 aa     0.806134         2.18249        0.525805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.36861395     iterations=     8 aa     0.406615        -1.04365         2.26787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50335057     iterations=     6 aa    -0.488824       -0.728238         1.93703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53847085     iterations=     8 aa    -0.640052E-01    -2.17567        0.300754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58432496     iterations=    12 aa     -1.63033         1.99466        -1.04622    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.69313994     iterations=    12 aa      2.35905         1.13449         1.28994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.36861395     iterations=     9 aa      1.65011         1.55923        0.493547E-01
guidesymopt> BEST orientation guidesym value     -21.69313994     for aa      2.359052624         1.134490247         1.289940689     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1570037     RMS=    0.6187013375E-02
guidesymcheck> mean and sd:         0.3756560498        0.3578171122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1365877062        2.1365877062       -3.6338856319
guidesymcheck> mean and sd:         0.3479912482        0.2982169405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7934831359        2.3554946495       -3.6367263437
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61605 E=    -120.042957502268     steps=   67 RMS= 0.73606E-02 Markov E=    -120.157003737298     t=     3715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61606 E=    -119.773627709139     steps=  100 RMS= 0.61913E-02 Markov E=    -120.157003737298     t=     3716.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61607 E=    -120.807102639856     steps=  101 RMS= 0.74349E-02 Markov E=    -120.157003737298     t=     3716.0
guidesymopt> initial guidesym value for identity orientation=    -20.65650698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72851817    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06313528     iterations=    11 aa    -0.169277        -2.32158       -0.857159    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79161799     iterations=    16 aa    -0.430178         1.23467         1.94546    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06313528     iterations=    11 aa    -0.291319        -2.32952       -0.907638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53072899     iterations=     9 aa     -1.11403        -1.33945        -2.19730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66405562     iterations=    10 aa    -0.597473        -2.55571        -1.67245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52550870     iterations=    23 aa     -1.07503         2.53616        -1.21802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62319242     iterations=    12 aa     0.174180       -0.142173         1.26679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72851817     iterations=    17 aa     -1.96981         2.44840        0.954393E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87444918     iterations=    14 aa     -1.64588         1.41430       -0.134839E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79161799     iterations=    26 aa      1.28879        -2.12905         1.44097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66286504     iterations=    17 aa     -1.16194         2.10556       -0.705561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83967556     iterations=     8 aa     0.849706        -2.31915         1.46784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66405562     iterations=     9 aa     -1.14967       -0.208695        0.775067    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28831102     iterations=    15 aa      1.75079         1.33918       -0.580334E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06313528     iterations=     9 aa    -0.445620        0.856813       -0.436174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83967556     iterations=    14 aa     -1.01802        -1.82136        0.559647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72851817     iterations=    11 aa      2.93353        -1.02220       -0.781611E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66405562     iterations=     7 aa      1.74760         1.34883         1.11475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62319242     iterations=     8 aa     -2.30293         1.87098        0.186311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83977444     iterations=    10 aa     0.625767         1.33752         3.10874    
guidesymopt> BEST orientation guidesym value     -21.28831102     for aa      1.750785312         1.339183198       -0.5803337162E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8071026     RMS=    0.7434937527E-02
guidesymcheck> mean and sd:         0.4187497531        0.4329398917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.1888414210        3.1888414210       -3.7477612263
guidesymcheck> mean and sd:         0.3897285831        0.2951312748 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.5270184869        1.9563378265       -3.2512585272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61608 E=    -120.183654237787     steps=   74 RMS= 0.53763E-02 Markov E=    -120.807102639856     t=     3716.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61609 E=    -120.657179534385     steps=   89 RMS= 0.66333E-02 Markov E=    -120.807102639856     t=     3716.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61610 E=    -120.807469671551     steps=   81 RMS= 0.61602E-02 Markov E=    -120.807102639856     t=     3716.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61611 E=    -120.366342511522     steps=   90 RMS= 0.72495E-02 Markov E=    -120.807469671551     t=     3716.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61612 E=    -119.553746927930     steps=  107 RMS= 0.56893E-02 Markov E=    -120.807469671551     t=     3716.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61613 E=    -119.939158212775     steps=   82 RMS= 0.65174E-02 Markov E=    -120.807469671551     t=     3716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61614 E=    -120.807268451349     steps=   68 RMS= 0.76893E-02 Markov E=    -120.807469671551     t=     3716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61615 E=    -120.801423794443     steps=   78 RMS= 0.75121E-02 Markov E=    -120.807268451349     t=     3716.5
guidesymopt> initial guidesym value for identity orientation=    -20.51156587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67646819    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.55255695     iterations=    14 aa      1.94575         1.05320       -0.272880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94250246     iterations=    11 aa     -1.51317         1.46588        0.328190    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66729043     iterations=    11 aa      1.74814         1.00790        -1.41218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98046647     iterations=    14 aa    -0.221020         1.32300         1.85482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75061455     iterations=    14 aa     -1.64324        0.585557        -2.43086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98046647     iterations=    13 aa     0.284075         1.16838         1.16249    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.55255695     iterations=    10 aa      1.07956        -1.02305         2.91137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67031572     iterations=    12 aa     -1.41156         2.58447        0.120115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98046647     iterations=    13 aa     0.944786        -1.52777        -2.82613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67031572     iterations=    32 aa      2.08849        -2.57102       -0.191453    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03905257     iterations=    15 aa     0.227582         2.32998       -0.981352    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.55255695     iterations=     9 aa      1.53184         1.57891        0.671356E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64027878     iterations=    11 aa      1.07220        -2.02861       -0.653074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66729043     iterations=    11 aa     0.538557         1.70005       -0.402150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07526224     iterations=    10 aa      2.35267        0.882916         1.20171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94130288     iterations=    11 aa     -2.01522       -0.639489       -0.630792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75061455     iterations=    15 aa      2.16812        0.173371        -1.35338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98046647     iterations=    12 aa     0.889047        0.690376       -0.287126E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.55255695     iterations=    18 aa    -0.479577       -0.827429        0.563457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07526224     iterations=     9 aa      1.95344        -1.03357        0.370962    
guidesymopt> BEST orientation guidesym value     -21.55255695     for aa      1.079557816        -1.023054772         2.911369805     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8014238     RMS=    0.7512113391E-02
guidesymcheck> mean and sd:         0.3654581337        0.3189004498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.1797158030        2.1797158030       -3.2594386185
guidesymcheck> mean and sd:         0.3989443998        0.4514846471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        3.4079458257        3.6317577144       -3.7431723084
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61616 E=    -119.729184110898     steps=  102 RMS= 0.79869E-02 Markov E=    -120.801423794443     t=     3716.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61617 E=    -119.389366597311     steps=   94 RMS= 0.79712E-02 Markov E=    -120.801423794443     t=     3716.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61618 E=    -119.267470310259     steps=   84 RMS= 0.75636E-02 Markov E=    -120.801423794443     t=     3716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61619 E=    -119.948819785134     steps=   88 RMS= 0.67367E-02 Markov E=    -120.801423794443     t=     3716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61620 E=    -119.670097429279     steps=  149 RMS= 0.77337E-02 Markov E=    -120.801423794443     t=     3716.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61621 E=    -120.684372347449     steps=  116 RMS= 0.54267E-02 Markov E=    -120.801423794443     t=     3716.9
guidesymopt> initial guidesym value for identity orientation=    -20.47720842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75659313    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96150600     iterations=    11 aa    -0.893875        -2.42848        -1.11587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93883342     iterations=    14 aa     -2.18744       -0.193881       -0.896653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78060306     iterations=    11 aa     0.739819        -1.23042         1.65521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73259264     iterations=    12 aa      2.88508         1.06463       -0.348814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32275290     iterations=    14 aa     0.431687        0.141270        -2.65921    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96150600     iterations=    14 aa     0.869267E-01    -2.40754       -0.799038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73259264     iterations=    10 aa      2.31710         1.91817       -0.298480    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02269066     iterations=    16 aa     -2.29750       -0.803266         1.17329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96662191     iterations=    13 aa    -0.760586        0.575074        0.379546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96150600     iterations=    12 aa      2.40459        0.737176         1.01222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33176040     iterations=     8 aa     0.648406       -0.161828         1.26598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50832297     iterations=     9 aa     -1.85290       -0.163622E-01     2.07792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65923403     iterations=     9 aa     -1.17679        -1.73998       -0.211920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93883342     iterations=    15 aa     -1.22114        -1.66570        0.121927    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02269066     iterations=    13 aa     -2.11240        0.614240        0.546770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93883342     iterations=     7 aa     0.134513        -2.20740        0.942150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93883342     iterations=    12 aa     0.894273        0.618915       -0.421391    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02269066     iterations=    10 aa     -1.68767         1.33184        0.106065    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.58013817     iterations=    14 aa      1.11324         1.89651        0.314670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96662191     iterations=    16 aa     -1.01689        -1.18695         3.01778    
guidesymopt> BEST orientation guidesym value     -21.58013817     for aa      1.113239897         1.896514507        0.3146696166     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6843723     RMS=    0.5426664624E-02
guidesymcheck> mean and sd:         0.3699707279        0.3447619244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.2961483202        2.2961483202       -3.7278420257
guidesymcheck> mean and sd:         0.3590844731        0.2900913890 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        1.3197842958        1.5411307004       -3.6715332626
      31        1.3895745902        1.7872912042       -3.4403339471
guidesymcheck> suggest replacing atom       31 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61622 E=     -119.5935130280 steps=  102 RMS= 0.61111E-02                               t=     3717.0
guidesymcheck> suggest replacing atom       27 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61623 E=     -119.8375963771 steps=   52 RMS= 0.50659E-02                               t=     3717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61624 E=    -119.837108221974     steps=   78 RMS= 0.66605E-02 Markov E=    -120.684372347449     t=     3717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61625 E=    -120.970069582606     steps=   70 RMS= 0.68960E-02 Markov E=    -120.684372347449     t=     3717.1
guidesymopt> initial guidesym value for identity orientation=    -20.49403678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58706568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38478994     iterations=     8 aa     -1.19845        0.454644        -1.24738    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90579675     iterations=    26 aa    -0.607531        -2.01663        0.570778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70815445     iterations=    12 aa    -0.621884        0.750574       -0.749025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65997628     iterations=    14 aa    -0.468300        -1.54587       -0.495272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41802149     iterations=     8 aa    -0.976401E-01    0.418921        -1.33161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43573795     iterations=     7 aa     -2.40443         1.37068       -0.139513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65997628     iterations=    14 aa      2.00417       -0.410473         1.94945    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56440595     iterations=    12 aa    -0.975931         2.34790         1.22804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90579675     iterations=    13 aa      1.26296       -0.523214        -2.11601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64429488     iterations=     9 aa      1.53618         1.16651        -1.23595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87619817     iterations=    12 aa     -1.89917         1.03981        0.665761    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69410006     iterations=    10 aa     -2.28169         1.83521        0.275665    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99234494     iterations=    11 aa     -1.11565       -0.201730         1.89621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69410006     iterations=     9 aa     0.678589E-01   -0.266452        0.210869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64429488     iterations=    18 aa     -1.89272        0.894026         1.61835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74773625     iterations=    10 aa      1.99605       -0.262692        0.150220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76190679     iterations=     5 aa      1.61622        0.470182       -0.642863    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.56440595     iterations=    17 aa      2.01463        -1.83757        -1.39862    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87619817     iterations=     6 aa     -1.31832       -0.801154        -2.66415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65997628     iterations=     9 aa     -1.08385         1.24934         1.07631    
guidesymopt> BEST orientation guidesym value     -21.56440595     for aa    -0.9759313829         2.347896405         1.228041182     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9700696     RMS=    0.6896004522E-02
guidesymcheck> mean and sd:         0.3794187613        0.4501078461 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.3877263575        3.3877263575       -3.7721988816
guidesymcheck> mean and sd:         0.3613338228        0.3500427749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.3334592883        2.6508247170       -3.3825211710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61626 E=    -120.573296986543     steps=   84 RMS= 0.79812E-02 Markov E=    -120.970069582606     t=     3717.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61627 E=    -119.772282892245     steps=   72 RMS= 0.77118E-02 Markov E=    -120.970069582606     t=     3717.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61628 E=    -119.913427212719     steps=  103 RMS= 0.79143E-02 Markov E=    -120.970069582606     t=     3717.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61629 E=    -120.140932947140     steps=   90 RMS= 0.52750E-02 Markov E=    -120.970069582606     t=     3717.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61630 E=    -119.509344259219     steps=   78 RMS= 0.72612E-02 Markov E=    -120.970069582606     t=     3717.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61631 E=    -119.073750712246     steps=   72 RMS= 0.58222E-02 Markov E=    -120.970069582606     t=     3717.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61632 E=    -120.970140678342     steps=   51 RMS= 0.68435E-02 Markov E=    -120.970069582606     t=     3717.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61633 E=    -120.681404214761     steps=   94 RMS= 0.55197E-02 Markov E=    -120.970140678342     t=     3717.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61634 E=    -120.971298644005     steps=   51 RMS= 0.63159E-02 Markov E=    -120.970140678342     t=     3717.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61635 E=    -120.970921625110     steps=   92 RMS= 0.68990E-02 Markov E=    -120.971298644005     t=     3717.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61636 E=    -120.913498102227     steps=   73 RMS= 0.63167E-02 Markov E=    -120.970921625110     t=     3717.6
guidesymopt> initial guidesym value for identity orientation=    -20.38089200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65985257    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52076252     iterations=    13 aa      1.99199        -1.91003        -1.41647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55844686     iterations=    12 aa      2.20775         1.92488       -0.506447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83305352     iterations=     9 aa      2.35051       -0.120152        0.916911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89430598     iterations=    12 aa     -1.03767         1.18954         2.55079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77657450     iterations=     8 aa      2.60667        0.817576        0.858181    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.52076252     iterations=    21 aa      2.14738        -1.57018        -1.34547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56066437     iterations=     8 aa    -0.804326        -2.10612        -1.91330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55844686     iterations=    19 aa     0.458188       -0.101509         2.16278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65335164     iterations=     7 aa      1.58898        -1.39116       -0.241004    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52076252     iterations=     8 aa    -0.928192       -0.309988       -0.812689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49963583     iterations=    10 aa      1.01434       -0.829175       -0.572478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31732731     iterations=    11 aa      2.00831       -0.624907        -2.11851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89430598     iterations=    14 aa     0.814226        0.748164       -0.103118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20229178     iterations=     7 aa     0.616981       -0.235122         1.06817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35008032     iterations=    14 aa     -1.58502        -1.12692         2.28043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54682924     iterations=     9 aa     -1.50565        0.659242       -0.569004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90414999     iterations=    14 aa     0.670762       -0.724203       -0.163592    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.52076252     iterations=    13 aa    -0.199519       -0.986243         1.11894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52848194     iterations=    14 aa    -0.589736        -2.74148        0.371587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24536181     iterations=    11 aa     -1.33632         1.02567         2.02416    
guidesymopt> BEST orientation guidesym value     -21.52076252     for aa      1.991990315        -1.910027138        -1.416473182     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9134981     RMS=    0.6316677107E-02
guidesymcheck> mean and sd:         0.3868586050        0.4313152555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.0123929120        3.0123929120       -3.7726868623
guidesymcheck> mean and sd:         0.3563174870        0.3450386608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.2496704962        2.5580094909       -3.1829761960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61637 E=    -120.531910236419     steps=  111 RMS= 0.63206E-02 Markov E=    -120.913498102227     t=     3717.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61638 E=    -120.914049160647     steps=  108 RMS= 0.60805E-02 Markov E=    -120.913498102227     t=     3717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61639 E=    -120.913231905334     steps=   56 RMS= 0.61998E-02 Markov E=    -120.914049160647     t=     3717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61640 E=    -120.912004662051     steps=   79 RMS= 0.70950E-02 Markov E=    -120.913231905334     t=     3717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61641 E=    -120.370579282530     steps=   66 RMS= 0.70381E-02 Markov E=    -120.912004662051     t=     3717.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61642 E=    -119.411279192250     steps=   87 RMS= 0.66886E-02 Markov E=    -120.912004662051     t=     3717.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61643 E=    -120.321758871448     steps=  127 RMS= 0.57496E-02 Markov E=    -120.912004662051     t=     3718.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61644 E=    -118.152165847119     steps=  135 RMS= 0.47034E-02 Markov E=    -120.912004662051     t=     3718.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61645 E=    -120.000887185358     steps=   72 RMS= 0.79753E-02 Markov E=    -120.912004662051     t=     3718.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61646 E=    -119.932258024320     steps=  119 RMS= 0.71003E-02 Markov E=    -120.912004662051     t=     3718.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61647 E=    -120.971778899585     steps=   96 RMS= 0.42842E-02 Markov E=    -120.912004662051     t=     3718.2
guidesymopt> initial guidesym value for identity orientation=    -20.60966181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68071229    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02828759     iterations=     9 aa     0.625457         1.04094        -2.24339    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03485091     iterations=    12 aa      2.58577         1.61488        -1.55395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37730238     iterations=    13 aa    -0.900515         1.27220        -2.23580    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66135294     iterations=    15 aa     -1.12629        -2.54180        0.243910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02828759     iterations=    19 aa     0.662541         1.03530        -2.29190    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03485091     iterations=    10 aa    -0.290348         2.26635       -0.815035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34153015     iterations=     8 aa     0.709748E-01    -1.65261        0.708649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44684419     iterations=     9 aa      1.89412         2.46896        0.630866    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.56709650     iterations=    11 aa      2.17644        -1.46076        -1.31101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71930552     iterations=    13 aa     -1.16273         2.03986        -2.48762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92545188     iterations=    11 aa     -1.31214        -1.79193        0.214257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92403321     iterations=     7 aa     -1.36165       -0.416063E-01    0.925379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03485091     iterations=    10 aa      2.09559         1.95443        -1.52040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03485091     iterations=     9 aa      1.08788        0.142960         1.53366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75724224     iterations=     7 aa     0.116364       -0.230463        0.533421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92545188     iterations=    25 aa    -0.483261         1.09381         2.25849    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.56709650     iterations=    11 aa     0.459099         2.23318        0.681414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79247289     iterations=     8 aa    -0.993552        -1.02551         2.41415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44684419     iterations=     8 aa    -0.447811       -0.348904         2.74990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03485091     iterations=    11 aa    -0.306915         2.26157       -0.807331    
guidesymopt> BEST orientation guidesym value     -21.56709650     for aa      2.176439422        -1.460755342        -1.311005927     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9717789     RMS=    0.4284169013E-02
guidesymcheck> mean and sd:         0.3793779186        0.4479365300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        3.3670453751        3.3670453751       -3.7727935794
guidesymcheck> mean and sd:         0.3625183660        0.3484959438 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.3050944971        2.6125108271       -3.3764491124
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61648 E=    -120.913196820697     steps=   88 RMS= 0.69567E-02 Markov E=    -120.971778899585     t=     3718.3
guidesymopt> initial guidesym value for identity orientation=    -20.39960848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64545426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44078929     iterations=     9 aa      1.07423         1.04546        -2.02997    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66579594     iterations=     7 aa    -0.275372         1.11346        -1.47517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.50447220     iterations=     8 aa      2.15104        -1.56387        -1.34675    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.50447220     iterations=    10 aa    -0.644405       -0.698969        0.111008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59565700     iterations=     9 aa     0.930936E-01    -2.40020        -1.46008    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.50447220     iterations=    15 aa     0.838701        -1.07067         2.63053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26757111     iterations=    13 aa     0.335050        0.504851       -0.909741    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50447220     iterations=     7 aa     -1.03382       -0.350703E-01    -1.34407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49471267     iterations=    12 aa     0.680643         1.53006         1.33542    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85063013     iterations=    10 aa     0.685419        0.665652        0.123912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54496900     iterations=     6 aa      1.48288       -0.434322       -0.399727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51831202     iterations=     8 aa     -1.58195        -1.69096       -0.485021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68708162     iterations=     7 aa     0.348146        -2.57694         1.17533    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50447220     iterations=    23 aa      1.65186        -2.43146        -1.49041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66579594     iterations=    15 aa    -0.796609        0.665564       -0.338183    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50447220     iterations=    12 aa     -1.08762        0.538706        -2.22057    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66579594     iterations=    11 aa    -0.892778        0.518788       -0.297912E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81069409     iterations=     7 aa      2.42442        0.649317         1.19813    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52594488     iterations=    10 aa     -1.70978        0.717057       -0.697550E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79532230     iterations=    11 aa     -1.29609        -2.45451       -0.901298    
guidesymopt> BEST orientation guidesym value     -21.50447220     for aa      2.151038993        -1.563874791        -1.346748041     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9131968     RMS=    0.6956682488E-02
guidesymcheck> mean and sd:         0.3885886595        0.4308302952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.9712128903        2.9712128903       -3.7676704725
guidesymcheck> mean and sd:         0.3582597904        0.3451364207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.2100633402        2.5333025772       -3.1931215957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61649 E=    -120.100194000208     steps=   84 RMS= 0.69497E-02 Markov E=    -120.913196820697     t=     3718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61650 E=    -120.486895079252     steps=   62 RMS= 0.65783E-02 Markov E=    -120.913196820697     t=     3718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61651 E=    -120.043194774211     steps=   79 RMS= 0.53910E-02 Markov E=    -120.913196820697     t=     3718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61652 E=    -120.500454056440     steps=   65 RMS= 0.71864E-02 Markov E=    -120.913196820697     t=     3718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61653 E=    -120.361615066072     steps=   78 RMS= 0.64201E-02 Markov E=    -120.913196820697     t=     3718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61654 E=    -120.338160328267     steps=  153 RMS= 0.74882E-02 Markov E=    -120.913196820697     t=     3718.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61655 E=    -118.959475048331     steps=  143 RMS= 0.79463E-02 Markov E=    -120.913196820697     t=     3718.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61656 E=    -120.376140294192     steps=   80 RMS= 0.60644E-02 Markov E=    -120.913196820697     t=     3718.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61657 E=    -120.664718798255     steps=   88 RMS= 0.69776E-02 Markov E=    -120.913196820697     t=     3718.8
guidesymopt> initial guidesym value for identity orientation=    -20.26486276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72354873    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06266846     iterations=    10 aa     0.257363E-01     1.11194         1.38104    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44662192     iterations=    12 aa    -0.758707       -0.596067       -0.169628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47055794     iterations=    11 aa     -1.72029         1.93926        -1.03492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30119933     iterations=    23 aa     -2.73217       -0.630222       -0.885355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29551493     iterations=    10 aa    -0.285492        0.962786        -1.82368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40290263     iterations=    12 aa     0.618425        -1.67364         1.86541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52656368     iterations=     9 aa     0.803606        -1.01863       -0.513068    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.44662192     iterations=    15 aa     0.376903        -1.12553         2.05877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70545824     iterations=    18 aa      1.67369        0.795743        -1.62900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47055794     iterations=    13 aa     -1.59915        -1.75614        0.550841    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.44662192     iterations=    15 aa     -1.05198       -0.136993E-01    -1.36405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72354873     iterations=    16 aa     0.408507       -0.894340       -0.911811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26539545     iterations=    10 aa      1.69545        0.483920        0.112573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06266846     iterations=     7 aa      1.14140       -0.104672        -1.58406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36467235     iterations=     8 aa    -0.367115E-01    0.115107       -0.856935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70545824     iterations=     9 aa      1.07001        -1.30281         1.13200    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.44662192     iterations=    20 aa     -1.09953        0.532259        -2.18484    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53518822     iterations=     8 aa     0.396990        0.230837       -0.197680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70545824     iterations=    11 aa     0.513549         1.50803       -0.444250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36467235     iterations=     7 aa    -0.236828        -3.04932       -0.130551    
guidesymopt> BEST orientation guidesym value     -21.44662192     for aa     -1.051979414       -0.1369932844E-01    -1.364048201     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6647188     RMS=    0.6977577968E-02
guidesymcheck> mean and sd:         0.3861396765        0.4011095314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.7017704169        2.7017704169       -3.3910870844
guidesymcheck> mean and sd:         0.4112151943        0.4599079726 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        3.1268504382        3.3956135240       -3.6665422982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61658 E=    -119.677778840186     steps=   71 RMS= 0.64216E-02 Markov E=    -120.664718798255     t=     3718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61659 E=    -120.099061514949     steps=   89 RMS= 0.70837E-02 Markov E=    -120.664718798255     t=     3718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61660 E=    -119.329127710568     steps=   91 RMS= 0.66719E-02 Markov E=    -120.664718798255     t=     3719.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61661 E=    -120.310850663675     steps=   95 RMS= 0.48798E-02 Markov E=    -120.664718798255     t=     3719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61662 E=    -119.919606564829     steps=  125 RMS= 0.71279E-02 Markov E=    -120.664718798255     t=     3719.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61663 E=    -120.532195535177     steps=   90 RMS= 0.75211E-02 Markov E=    -120.664718798255     t=     3719.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61664 E=    -120.667525927962     steps=   58 RMS= 0.70941E-02 Markov E=    -120.664718798255     t=     3719.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61665 E=    -119.835778324612     steps=   87 RMS= 0.76146E-02 Markov E=    -120.667525927962     t=     3719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61666 E=    -120.206707347574     steps=  127 RMS= 0.73117E-02 Markov E=    -120.667525927962     t=     3719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61667 E=    -120.762521256835     steps=   70 RMS= 0.72830E-02 Markov E=    -120.667525927962     t=     3719.4
guidesymopt> initial guidesym value for identity orientation=    -20.15846972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76142398    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41731958     iterations=    11 aa    -0.609851       -0.732444        0.195863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45956879     iterations=     8 aa      1.24746        0.792606         1.72725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69221177     iterations=     8 aa     0.201842        0.811217        -2.07259    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41731958     iterations=    12 aa     -1.84508         2.05486         1.42166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.30374596     iterations=    12 aa    -0.889713E-01    -2.29641       -0.814505    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.30374596     iterations=    11 aa     0.193742E-01     1.05135        -1.31429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46162860     iterations=    11 aa     0.353464         1.73328        0.961210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44813151     iterations=    18 aa     0.413579        0.129861       -0.761781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76948621     iterations=     8 aa    -0.427011        -1.48983       -0.352640    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41731958     iterations=    14 aa      1.33107         1.74555        0.167770    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.41731958     iterations=     9 aa     0.524081        -1.10614         2.24932    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98594486     iterations=    17 aa     0.585988        0.802085        0.308000    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41731958     iterations=     7 aa    -0.304300       -0.939555        0.897421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50241012     iterations=     8 aa    -0.721956         1.24616        0.463682    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41731958     iterations=    12 aa    -0.250497E-01    -1.04673         1.42422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76107801     iterations=    22 aa     0.942050         2.06544        -1.13510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45956879     iterations=     7 aa     -1.70415        -1.40044         1.46709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45956879     iterations=    10 aa     -1.58779         1.01166       -0.151556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76142398     iterations=    16 aa     0.997820        0.772962         2.37285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40701749     iterations=     7 aa     0.883537         1.23463       -0.366074    
guidesymopt> BEST orientation guidesym value     -21.41731958     for aa    -0.2504970824E-01    -1.046733127         1.424220991     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7625213     RMS=    0.7282988986E-02
guidesymcheck> mean and sd:         0.3920251131        0.3951142309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.4101039015        2.4101039015       -3.4765832537
guidesymcheck> mean and sd:         0.4037910816        0.4427908769 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.9862934645        3.2756550290       -3.6990151227
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61668 E=    -120.023165443050     steps=   72 RMS= 0.64029E-02 Markov E=    -120.762521256835     t=     3719.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61669 E=    -120.012143026035     steps=  144 RMS= 0.72027E-02 Markov E=    -120.762521256835     t=     3719.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61670 E=    -119.928561910722     steps=  103 RMS= 0.68922E-02 Markov E=    -120.762521256835     t=     3719.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61671 E=    -120.781131438238     steps=   70 RMS= 0.67533E-02 Markov E=    -120.762521256835     t=     3719.6
guidesymopt> initial guidesym value for identity orientation=    -20.25617923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83062502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44256907     iterations=     8 aa      1.04671         1.45310         1.48717    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37444759     iterations=    10 aa     0.850474         2.06146        0.446583    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30604749     iterations=     8 aa     -2.84613        0.520808        -1.26842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.33515029     iterations=     7 aa    -0.481932        -2.31509       -0.990122    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37444759     iterations=    10 aa    -0.701484E-02    -1.04563         1.44180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10048999     iterations=     7 aa     -1.70847        -1.35550       -0.107305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83062502     iterations=    14 aa     0.436696         2.42513        -1.12917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.33515029     iterations=     8 aa      1.80419        -1.23239        0.299024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47570582     iterations=     9 aa     -2.66642       -0.959330       -0.242941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25071992     iterations=     9 aa    -0.623209        0.576853       -0.984382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10048999     iterations=     9 aa     0.584952E-03     1.06708         1.47288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83062502     iterations=    13 aa     -1.35734         1.73088       -0.274800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21633127     iterations=    12 aa    -0.611513         1.11834         1.13693    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66482437     iterations=    11 aa     -1.49892       -0.742006        -1.69947    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37444759     iterations=    13 aa    -0.754738       -0.577358       -0.231727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83062502     iterations=    13 aa     0.495997E-01    -1.07450        -1.57826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10048999     iterations=     6 aa    -0.535793        -2.18716        0.630274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44256907     iterations=    10 aa     -1.29507        -1.08890         1.12639    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37444759     iterations=     9 aa      2.36751       -0.382808       -0.992541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44256907     iterations=    14 aa     -1.57004       -0.126916        0.174944    
guidesymopt> BEST orientation guidesym value     -21.37444759     for aa    -0.7547384690       -0.5773581147       -0.2317272154     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7811314     RMS=    0.6753297355E-02
guidesymcheck> mean and sd:         0.3965927546        0.3786161324 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.2576185804        2.2576185804       -3.2783210155
guidesymcheck> mean and sd:         0.4165071603        0.4503848420 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.8825974786        3.1643789074       -3.4206105077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61672 E=    -120.543021122128     steps=   87 RMS= 0.68034E-02 Markov E=    -120.781131438238     t=     3719.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61673 E=    -120.419615017241     steps=   63 RMS= 0.72174E-02 Markov E=    -120.781131438238     t=     3719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61674 E=    -119.760830310031     steps=  148 RMS= 0.69124E-02 Markov E=    -120.781131438238     t=     3719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61675 E=    -120.783956889022     steps=   59 RMS= 0.74253E-02 Markov E=    -120.781131438238     t=     3719.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61676 E=    -119.423718985487     steps=  235 RMS= 0.69559E-02 Markov E=    -120.783956889022     t=     3720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61677 E=    -120.151397479352     steps=   78 RMS= 0.51318E-02 Markov E=    -120.783956889022     t=     3720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61678 E=    -120.784260979370     steps=   68 RMS= 0.66656E-02 Markov E=    -120.783956889022     t=     3720.1
guidesymopt> initial guidesym value for identity orientation=    -20.17197488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83905440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28887562     iterations=     9 aa      1.07256        -2.11661        0.616300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47238182     iterations=     9 aa    -0.452815        -2.22863        -1.63534    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36337546     iterations=    16 aa    -0.927536        -1.39645       -0.323511    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39092589     iterations=    12 aa      1.19786        0.922050        -2.88482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64683927     iterations=     8 aa     -2.07693        0.206498        -2.44260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47081247     iterations=    14 aa      2.10601         2.32014       -0.382558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40582858     iterations=     7 aa      1.15256         1.30488         1.36099    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40149081     iterations=    10 aa     0.376735         2.35455         1.73693    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39092589     iterations=    12 aa      1.54998        -1.53171        0.799783E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40149081     iterations=     7 aa     -1.22398        0.414373       -0.566544    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.36661015     iterations=     9 aa     0.797945         2.08830        0.467899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83905440     iterations=    10 aa      1.01547       -0.542181E-01     1.12567    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26628216     iterations=    11 aa     0.324731        0.467190       -0.326216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47081247     iterations=     9 aa     0.238798       -0.720620E-01    0.759703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83905440     iterations=    14 aa     -1.87486         1.12542        0.142299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47018029     iterations=    14 aa     -1.58441       -0.183590       -0.974869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64683927     iterations=    14 aa      2.51018       -0.571541        -2.16510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67406106     iterations=    17 aa    -0.116341         2.08545       -0.613504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77915701     iterations=     8 aa     0.298201         1.29216         1.05417    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39092589     iterations=    12 aa      2.12073         1.77203         1.44461    
guidesymopt> BEST orientation guidesym value     -21.39092589     for aa      2.120728730         1.772031189         1.444611458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7842610     RMS=    0.6665567035E-02
guidesymcheck> mean and sd:         0.4021694573        0.3627157780 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.3919585859        2.3919585859       -3.4253246150
guidesymcheck> mean and sd:         0.4120289197        0.3568048049 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.9793110039        2.2345849340       -3.4967461319
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61679 E=    -120.074971335220     steps=  130 RMS= 0.75696E-02 Markov E=    -120.784260979370     t=     3720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61680 E=    -120.782104437835     steps=   71 RMS= 0.67193E-02 Markov E=    -120.784260979370     t=     3720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61681 E=    -120.821533404109     steps=   84 RMS= 0.73287E-02 Markov E=    -120.782104437835     t=     3720.3
guidesymopt> initial guidesym value for identity orientation=    -20.00380478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80649353    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52709290     iterations=    16 aa     -1.26842        -2.23720        -1.24269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04879311     iterations=    11 aa    -0.232402         1.13837         1.85821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83317202     iterations=    11 aa     -1.84097       -0.614477       -0.569445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.34885522     iterations=     8 aa      2.33934        -1.04706        -1.22109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40589991     iterations=    13 aa     -2.18147         2.22000       -0.513436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56764373     iterations=     9 aa    -0.875436        -1.14724       -0.969520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.34885522     iterations=    18 aa    -0.819024       -0.476982       -0.521669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.34885522     iterations=    12 aa     -2.85957         1.24576         1.48073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29678332     iterations=    11 aa     -1.67547         1.90020       -0.996830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29678332     iterations=    12 aa     -1.34725        -2.01591        0.780102    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80649353     iterations=    16 aa      1.14112        0.685572         2.35100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28691735     iterations=     7 aa      2.18586       -0.995999       -0.389899    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.52709290     iterations=     8 aa    -0.354642        -2.35470       -0.938251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04879311     iterations=     6 aa     0.265816        0.997242         1.03150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08950298     iterations=     9 aa      1.77624        0.329063       -0.170174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56764373     iterations=    21 aa     0.425664        -1.33589        0.629318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26045673     iterations=     8 aa      1.88166       -0.480967        -2.17929    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08950298     iterations=    12 aa     0.447337         2.02464         1.42317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04879311     iterations=    16 aa     0.506005        0.856606        0.533267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40589991     iterations=     8 aa     -2.78596       -0.638436       -0.262915    
guidesymopt> BEST orientation guidesym value     -21.52709290     for aa    -0.3546419676        -2.354695740       -0.9382505503     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8215334     RMS=    0.7328666419E-02
guidesymcheck> mean and sd:         0.3773825943        0.3604500659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.1205374620        2.1205374620       -3.4552125281
guidesymcheck> mean and sd:         0.4071480328        0.4154266143 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.9165615806        2.4119343581       -3.7124534969
      12        2.1048408889        2.1314526955       -3.3145851765
guidesymcheck> suggest replacing atom       12 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61682 E=     -120.1229457511 steps=   47 RMS= 0.78669E-02                               t=     3720.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61683 E=     -120.8219009941 steps=   42 RMS= 0.40524E-02                               t=     3720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61684 E=    -120.820684941289     steps=   56 RMS= 0.77013E-02 Markov E=    -120.821533404109     t=     3720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61685 E=    -119.705511262684     steps=   66 RMS= 0.60178E-02 Markov E=    -120.820684941289     t=     3720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61686 E=    -119.901378483999     steps=  138 RMS= 0.64817E-02 Markov E=    -120.820684941289     t=     3720.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61687 E=    -120.703950082523     steps=  111 RMS= 0.70800E-02 Markov E=    -120.820684941289     t=     3720.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61688 E=    -120.669382082073     steps=  131 RMS= 0.63567E-02 Markov E=    -120.820684941289     t=     3720.7
guidesymopt> initial guidesym value for identity orientation=    -20.06121012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90107110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21661690     iterations=     9 aa     -1.88972         1.54181       -0.820432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31078287     iterations=    12 aa     0.340731        0.689948E-01    -1.19038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39059352     iterations=     7 aa     -1.49554       -0.610454        -1.82178    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35127400     iterations=     9 aa     -1.06610        0.300229E-02     1.53189    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86907313     iterations=     9 aa     -2.13219        0.243710        0.896946    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43779041     iterations=    10 aa      1.53390         1.60797        0.390161E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12503602     iterations=    10 aa     0.657933        -1.58311       -0.685165    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90107110     iterations=     7 aa     -2.20123        -1.35318         1.35073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90107110     iterations=    29 aa     0.770619       -0.620011        0.186962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10244717     iterations=    17 aa    -0.890404         1.31987        -2.05072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10430538     iterations=     6 aa     -1.72944        -1.51005       -0.759084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.35127400     iterations=    17 aa      2.39224        0.475160         1.08372    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43779041     iterations=     9 aa     0.297859        -1.06618         1.96061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23775312     iterations=    11 aa     -2.81250        0.779048        0.975750E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39059352     iterations=     9 aa    -0.260656        -1.32126       -0.209899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90107110     iterations=    13 aa    -0.974133        -1.07785        -2.69673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86907313     iterations=     6 aa      1.05738       -0.460621        0.768832    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43779041     iterations=    12 aa      2.33193        -1.04860        -1.17832    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90107110     iterations=    15 aa     -2.32555       -0.263834        0.980726    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.43779041     iterations=    14 aa      2.04213        0.940174       -0.373420    
guidesymopt> BEST orientation guidesym value     -21.43779041     for aa      2.331933024        -1.048604802        -1.178320825     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6693821     RMS=    0.6356740809E-02
guidesymcheck> mean and sd:         0.3682279588        0.3318275067 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6090123712        1.6090123712       -3.2841921636
guidesymcheck> mean and sd:         0.3630956344        0.3485750610 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0120236968        2.0829575710       -3.2838104216
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61689 E=    -120.668566098602     steps=   80 RMS= 0.67805E-02 Markov E=    -120.669382082073     t=     3720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61690 E=    -120.323994461459     steps=   90 RMS= 0.62710E-02 Markov E=    -120.668566098602     t=     3720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61691 E=    -120.192041285348     steps=  100 RMS= 0.67381E-02 Markov E=    -120.668566098602     t=     3720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61692 E=    -119.091263261152     steps=   91 RMS= 0.67304E-02 Markov E=    -120.668566098602     t=     3720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61693 E=    -119.492054035244     steps=   90 RMS= 0.62064E-02 Markov E=    -120.668566098602     t=     3721.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61694 E=    -120.244003701835     steps=   73 RMS= 0.70536E-02 Markov E=    -120.668566098602     t=     3721.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61695 E=    -119.443045676459     steps=  129 RMS= 0.61236E-02 Markov E=    -120.668566098602     t=     3721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61696 E=    -120.306983995816     steps=   90 RMS= 0.59636E-02 Markov E=    -120.668566098602     t=     3721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61697 E=    -120.071380464306     steps=   79 RMS= 0.64799E-02 Markov E=    -120.668566098602     t=     3721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61698 E=    -120.791958585379     steps=   77 RMS= 0.56067E-02 Markov E=    -120.668566098602     t=     3721.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.20197799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01617511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32973430     iterations=    18 aa      1.37239       -0.729717       -0.672711    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.56106322     iterations=    13 aa    -0.733938        0.618929        0.239298    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18992973     iterations=    12 aa      2.27056         2.05355        0.262774    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.56615504     iterations=     6 aa      1.78523         1.34773       -0.149493    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.56615504     iterations=    10 aa     0.133348         2.34961        0.766988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48403660     iterations=     9 aa     0.939534        -1.22002         1.18099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14151709     iterations=    10 aa      1.16706        0.672248E-01    -1.35802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01617511     iterations=    20 aa     0.366622         2.34866        -1.03170    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.56106322     iterations=    17 aa    -0.661184        0.692729        0.399144E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01617511     iterations=    21 aa     0.513411E-01    -1.06785        -1.37138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13671922     iterations=    11 aa     0.922404        0.478837       -0.508211    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.56615504     iterations=    12 aa      2.25556        0.482195       -0.611214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01617511     iterations=    15 aa     0.154271        -1.03393        -1.19079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.56106322     iterations=     6 aa     -1.83517        -2.00474        -1.40514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22999933     iterations=     9 aa    -0.515082E-01   -0.449289       -0.821426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25314677     iterations=    18 aa     -3.00211       -0.406952        -1.01804    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.56615504     iterations=     9 aa     0.949880         2.05123        0.382082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32973430     iterations=    16 aa     -1.62552       -0.111861        0.207898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.14151709     iterations=     8 aa      1.24001       -0.654481        -2.28331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13554922     iterations=    15 aa     0.243812         1.04735         2.15357    
guidesymopt> BEST orientation guidesym value     -21.56615504     for aa     0.1333476637         2.349613104        0.7669879996     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7919586     RMS=    0.5606749122E-02
guidesymcheck> mean and sd:         0.3597539535        0.3282676212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6314401781        1.6314401781       -3.4405981859
guidesymcheck> mean and sd:         0.3634799857        0.3559105361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0692559451        2.1258308335       -3.3219029376
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61699 E=    -119.948428566915     steps=  126 RMS= 0.76945E-02 Markov E=    -120.791958585379     t=     3721.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61700 E=    -120.519117600950     steps=   58 RMS= 0.77907E-02 Markov E=    -120.791958585379     t=     3721.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61701 E=    -120.859829471911     steps=   77 RMS= 0.78718E-02 Markov E=    -120.791958585379     t=     3721.4
guidesymopt> initial guidesym value for identity orientation=    -20.08455183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89293728    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49831987     iterations=     9 aa    -0.795522       -0.434072       -0.576469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.30286823     iterations=    19 aa      1.10591        0.953089        -2.83682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17542711     iterations=     9 aa     -1.60954       -0.319491        0.383546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89293728     iterations=     8 aa     0.272093E-01     2.30676       -0.871791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08926187     iterations=    10 aa     0.505626        0.141766         2.76385    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.49831987     iterations=    15 aa    -0.688622       -0.570998       -0.217313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06082489     iterations=    14 aa     -2.10068       -0.632559       -0.514438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30286823     iterations=    14 aa     -1.19654        -2.25072        -1.23477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20462059     iterations=    10 aa     -2.22222        -1.83064       -0.709331E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12010538     iterations=    11 aa      2.24371       -0.385094         1.29796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11511726     iterations=    11 aa      3.09742       -0.148946       -0.115249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32971007     iterations=    14 aa      1.88091       -0.279985         2.34094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17542711     iterations=     9 aa     -1.14906         1.35970        -1.22461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12010538     iterations=    12 aa      2.12805       -0.620932         1.17837    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32971007     iterations=    15 aa     -1.09654         1.53970        0.969239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18955533     iterations=    12 aa      1.57012        -1.34717        -1.28112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.30286823     iterations=    11 aa      2.35220        0.708670E-02    0.897045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.30286823     iterations=     7 aa     0.866207         1.02329        -2.58425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.30286823     iterations=    13 aa      2.38448        0.282873         1.00486    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.30286823     iterations=    10 aa      2.32880       -0.117771        0.844893    
guidesymopt> BEST orientation guidesym value     -21.49831987     for aa    -0.6886219781       -0.5709978218       -0.2173127026     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8598295     RMS=    0.7871798897E-02
guidesymcheck> mean and sd:         0.3516430714        0.3565911173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.1612714055        2.1612714055       -3.2974566910
guidesymcheck> mean and sd:         0.3377698804        0.2965763368 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61702 E=    -120.945328322780     steps=   65 RMS= 0.64854E-02 Markov E=    -120.859829471911     t=     3721.5
guidesymopt> initial guidesym value for identity orientation=    -20.02224315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91136907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39631767     iterations=    10 aa    -0.986895        -1.21259         2.98101    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39631767     iterations=     9 aa     -1.10324       -0.722092         2.49274    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.14511389     iterations=    12 aa    -0.402946         1.14786         2.09829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39631767     iterations=    17 aa     0.656199        -2.13197       -0.517757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14511389     iterations=     9 aa      1.10720       -0.572390        -2.20206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97975359     iterations=    10 aa     -2.23378         1.69352        0.252159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.14511389     iterations=     9 aa     -1.59089        -1.46631       -0.135893E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91136907     iterations=    13 aa     -1.98778        0.918880        0.420117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05372470     iterations=    12 aa     0.508497E-02   -0.917197E-01     1.72297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14511389     iterations=     9 aa     -1.57340        -1.48509        0.122942E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21965576     iterations=    13 aa      1.08347         1.54615         1.50464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14511389     iterations=    20 aa      1.05078        -2.31228         1.28319    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.63454087     iterations=    13 aa      2.35087        -1.08360        -1.18936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21965576     iterations=     7 aa    -0.919433        -1.52228         1.68889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14511389     iterations=     7 aa    -0.369144        -2.23383        0.739796    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05372470     iterations=    11 aa      1.87403        -2.53101       -0.126442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14511389     iterations=    14 aa     0.118347         1.05309         1.30268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91136907     iterations=     7 aa    -0.442994        -1.12950        -2.06553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.39631767     iterations=    14 aa    -0.851500        0.471697        0.559866    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.39631767     iterations=     7 aa     -1.11753       -0.334124         1.99833    
guidesymopt> BEST orientation guidesym value     -21.63454087     for aa      2.350870871        -1.083595235        -1.189360067     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9453283     RMS=    0.6485359191E-02
guidesymcheck> mean and sd:         0.3194633125        0.2956803010 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3781805428        1.3781805428       -3.1973448147
guidesymcheck> mean and sd:         0.3477303017        0.3856772074 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.4124003059        2.5888498104       -3.2960799195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61703 E=    -120.380339916833     steps=   84 RMS= 0.60991E-02 Markov E=    -120.945328322780     t=     3721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61704 E=    -119.452672209417     steps=  119 RMS= 0.75121E-02 Markov E=    -120.945328322780     t=     3721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61705 E=    -120.092866071331     steps=   96 RMS= 0.42810E-02 Markov E=    -120.945328322780     t=     3721.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61706 E=    -120.257391626945     steps=  105 RMS= 0.60089E-02 Markov E=    -120.945328322780     t=     3721.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61707 E=    -120.185252661025     steps=  115 RMS= 0.76818E-02 Markov E=    -120.945328322780     t=     3721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61708 E=    -120.052389263156     steps=   67 RMS= 0.64191E-02 Markov E=    -120.945328322780     t=     3721.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61709 E=    -120.945860818543     steps=   64 RMS= 0.59376E-02 Markov E=    -120.945328322780     t=     3721.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61710 E=    -120.945668903000     steps=   71 RMS= 0.76189E-02 Markov E=    -120.945860818543     t=     3721.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61711 E=    -120.317297793137     steps=   70 RMS= 0.42436E-02 Markov E=    -120.945668903000     t=     3722.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61712 E=    -118.683237575218     steps=  111 RMS= 0.68639E-02 Markov E=    -120.945668903000     t=     3722.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61713 E=    -120.952527280410     steps=   68 RMS= 0.71931E-02 Markov E=    -120.945668903000     t=     3722.1
guidesymopt> initial guidesym value for identity orientation=    -20.02080906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87023039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32445388     iterations=     9 aa    -0.641184        0.716602       -0.720518E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.68249249     iterations=    17 aa     0.668471        -1.02056         2.43936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03914257     iterations=    10 aa     0.942912        -1.76392         1.69048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87023039     iterations=    14 aa     0.451399         2.37991        -1.09530    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91286393     iterations=    12 aa     0.214654        -1.62032         2.65483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87023039     iterations=    10 aa    -0.565929        -1.14743        -2.34160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.18301753     iterations=    14 aa     0.967397        0.440216       -0.623078    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22438324     iterations=    19 aa    -0.189770         1.59929       -0.244818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25445928     iterations=     8 aa    -0.561697        -1.28374       -0.628218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19824703     iterations=     8 aa      2.68104        0.160877         1.12956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19861474     iterations=    13 aa     -2.99706       -0.145695       -0.266356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87023039     iterations=     7 aa      1.35829         2.26033        -1.36554    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.68249249     iterations=    11 aa      1.48360         1.67246        0.376151E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87023039     iterations=    14 aa     0.534815       -0.822031       -0.492220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16726189     iterations=    11 aa      2.20547       -0.104058E-01    -2.35153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.32445388     iterations=    12 aa      1.89096        -1.11746        0.303372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.32445388     iterations=    14 aa      2.35896        0.255563        0.976658    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.68249249     iterations=    11 aa     -1.01227        0.214848E-01    -1.53714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99333402     iterations=     8 aa     0.739033        -2.62541        -1.09248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25355678     iterations=     9 aa     -1.28472       -0.974299        -1.49127    
guidesymopt> BEST orientation guidesym value     -21.68249249     for aa     0.6684707780        -1.020563717         2.439356502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9525273     RMS=    0.7193132186E-02
guidesymcheck> mean and sd:         0.3328859111        0.3721492572 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.3488800108        2.3488800108       -3.2623912789
guidesymcheck> mean and sd:         0.3243389541        0.3553639871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.2177704260        2.3672380652       -3.1110813462
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61714 E=    -118.964287270996     steps=  111 RMS= 0.65526E-02 Markov E=    -120.952527280410     t=     3722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61715 E=    -120.945920269168     steps=   59 RMS= 0.60429E-02 Markov E=    -120.952527280410     t=     3722.2
guidesymopt> initial guidesym value for identity orientation=    -20.01739587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93183955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30221465     iterations=    19 aa      2.53176       -0.528356        -2.08219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.63238706     iterations=    11 aa     0.440543        -1.04293         2.14641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93183955     iterations=    12 aa    -0.786347        -1.10080        -2.48560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93408398     iterations=     8 aa    -0.481685         1.13639        0.656188    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.63238706     iterations=    11 aa      2.39979       -0.135512       -0.881795    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.63238706     iterations=     8 aa    -0.414413       -0.818962        0.563826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.39620302     iterations=    13 aa      2.12959       -0.695522        0.547239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29947101     iterations=    12 aa     0.378413       -0.774728        -1.34937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93183955     iterations=    17 aa     0.405545       -0.917895       -0.655369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93183955     iterations=    14 aa      1.11333        0.116936         1.63929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15209955     iterations=    11 aa    -0.212859         1.15208         1.82123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22933006     iterations=    17 aa      2.72642        0.443969         1.20162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08756186     iterations=     8 aa     -1.68171       -0.598140         1.56617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20229816     iterations=    22 aa    -0.425702         1.83623        -1.96923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30221465     iterations=    16 aa      1.84742       -0.333590         2.29316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20772702     iterations=     7 aa     -1.04844         3.08857       -0.312896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20229816     iterations=    11 aa     -1.37078       -0.720257        0.866419    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63238706     iterations=     8 aa    -0.420472       -0.815107        0.549356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20229816     iterations=    15 aa     0.774421E-02    -2.25575        -2.06902    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.63238706     iterations=    13 aa    -0.858017       -0.355131       -0.756133    
guidesymopt> BEST orientation guidesym value     -21.63238706     for aa     0.4405427594        -1.042929830         2.146411316     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9459203     RMS=    0.6042895668E-02
guidesymcheck> mean and sd:         0.3459799644        0.3787839242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.3154902675        2.3154902675       -3.2968070022
guidesymcheck> mean and sd:         0.3190366375        0.2942749242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.3348362625        1.5014121064       -3.1802513850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61716 E=    -119.555136943816     steps=   61 RMS= 0.79193E-02 Markov E=    -120.945920269168     t=     3722.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61717 E=    -119.880321501366     steps=   95 RMS= 0.70418E-02 Markov E=    -120.945920269168     t=     3722.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61718 E=    -119.712281454037     steps=   94 RMS= 0.69925E-02 Markov E=    -120.945920269168     t=     3722.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61719 E=    -120.831430678034     steps=   49 RMS= 0.73975E-02 Markov E=    -120.945920269168     t=     3722.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61720 E=    -119.523795466210     steps=   81 RMS= 0.75092E-02 Markov E=    -120.945920269168     t=     3722.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61721 E=    -118.692340854241     steps=  203 RMS= 0.70737E-02 Markov E=    -120.945920269168     t=     3722.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61722 E=    -120.980590016113     steps=   71 RMS= 0.60051E-02 Markov E=    -120.945920269168     t=     3722.6
guidesymopt> initial guidesym value for identity orientation=    -20.21943739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12882546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.88690604     iterations=     9 aa     0.896543         2.08240        0.369298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12882546     iterations=    23 aa     -2.25757        0.132031        0.734376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31084745     iterations=    15 aa      1.35141       -0.769951       -0.729689    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18417148     iterations=    14 aa     0.284643E-01     1.14915         2.52049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.88690604     iterations=    14 aa     0.183573E-02   -0.985902         1.39307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28957035     iterations=     9 aa    -0.561569        -2.88278        0.768483E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.88690604     iterations=    11 aa     -1.04291        0.195914        -1.85436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.61391380     iterations=    14 aa      1.00091        -1.97050       -0.334435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13228285     iterations=    16 aa    -0.817719         1.45814        -2.21373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12882546     iterations=    14 aa      1.22198         2.29670        -1.35104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20055985     iterations=    14 aa    -0.796687E-01     1.07716        -2.82173    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.88690604     iterations=    14 aa     -1.05868        0.498753        -2.30527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28299741     iterations=     9 aa      1.72709        0.995877         1.75476    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.88690604     iterations=    13 aa      2.39018        0.215819E-01   -0.838267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28957035     iterations=     8 aa     -1.96668        -2.18381       -0.886823E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12882546     iterations=    12 aa     -1.58722         1.46922       -0.378914E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.88690604     iterations=     9 aa      2.40578       -0.859894        -1.13433    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34048812     iterations=    11 aa    -0.589080         1.58867         1.60419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.33991020     iterations=    11 aa      1.16385       -0.791857        -2.41142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28957035     iterations=    11 aa     -3.00042        0.698441       -0.317554    
guidesymopt> BEST orientation guidesym value     -21.88690604     for aa     -1.042912973        0.1959142407        -1.854359538     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9805900     RMS=    0.6005146238E-02
guidesymcheck> mean and sd:         0.3188751002        0.3431574399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.8742779946        1.8742779946       -3.3699491408
guidesymcheck> mean and sd:         0.3273455971        0.3744055192 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.4921850032        2.3831578466       -3.4388095678
      50        2.0190595730        2.1468407467       -2.9929012591
guidesymcheck> suggest replacing atom       50 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61723 E=     -120.5835288555 steps=   83 RMS= 0.59356E-02                               t=     3722.7
guidesymcheck> suggest replacing atom       33 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61724 E=     -120.0769181733 steps=   70 RMS= 0.76169E-02                               t=     3722.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61725 E=    -121.137090086234     steps=  116 RMS= 0.78391E-02 Markov E=    -120.980590016113     t=     3722.8
guidesymopt> initial guidesym value for identity orientation=    -20.28849484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27110216    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40940782     iterations=    10 aa    -0.859847         2.88466        0.158481    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.62822361     iterations=    10 aa     -1.02542        0.128200        -1.80135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.27110216     iterations=    11 aa    -0.775599        0.572315        0.213283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97400387     iterations=     9 aa     0.468608       -0.128817        -1.88176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27352107     iterations=    11 aa    -0.175515        -1.95124         2.22463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98888836     iterations=    16 aa     0.693090        0.816935        0.110669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10938849     iterations=     7 aa      2.06245         2.06273        0.444641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32157043     iterations=     7 aa     0.254593        -1.38800        0.311356    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.62822361     iterations=    12 aa    -0.793740         2.37520         1.02706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98888836     iterations=    10 aa     0.659778        -2.24261         1.20342    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78416054     iterations=    15 aa      1.08105        0.110494         1.51409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32157043     iterations=    12 aa      1.81187        0.918281        -1.52748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98888836     iterations=    14 aa    -0.685782         1.21083         2.24771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32157043     iterations=    10 aa     -1.48330       -0.765476        -1.74807    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.62822361     iterations=    19 aa    -0.501289       -0.733264        0.226644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32157043     iterations=    10 aa    -0.948007         1.54066        0.809978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98888836     iterations=    13 aa     0.915901        0.573701       -0.444309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27352107     iterations=    20 aa      1.38251        -1.20384        -1.08644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78416054     iterations=     8 aa    -0.333726E-01     2.32645       -0.907925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40940782     iterations=    16 aa     0.151892       -0.148248         2.38818    
guidesymopt> BEST orientation guidesym value     -21.62822361     for aa    -0.5012888941       -0.7332643847        0.2266442233     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1370901     RMS=    0.7839129230E-02
guidesymcheck> mean and sd:         0.3596828143        0.4215440404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.8033891264        2.8033891264       -3.5391157010
guidesymcheck> mean and sd:         0.3209820070        0.2758574941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.3455425739        1.7438954948       -3.4119487436
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61726 E=    -120.447321191585     steps=   89 RMS= 0.78142E-02 Markov E=    -121.137090086234     t=     3722.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61727 E=    -121.142269104066     steps=   68 RMS= 0.72331E-02 Markov E=    -121.137090086234     t=     3722.9
guidesymopt> initial guidesym value for identity orientation=    -20.26929330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38966004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19706931     iterations=    10 aa      2.18783       -0.596747        0.546880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45470307     iterations=    12 aa     0.419620         1.66271       -0.439983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20907748     iterations=    12 aa      1.09051        -1.67014        -1.23158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45470307     iterations=     8 aa      1.34225         1.29535        -1.23787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97353682     iterations=    18 aa     -2.18593        0.543881        0.697955    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45470307     iterations=    15 aa     0.583106        -1.35260        0.586766    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.76064371     iterations=    11 aa    -0.999693        0.689274E-03    -1.52190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.19706931     iterations=     9 aa     -1.04102       -0.746203         2.50958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24253931     iterations=    13 aa     -2.55833        -1.60367       -0.499197E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23761359     iterations=     8 aa    -0.194498        -2.02812         2.20249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25595536     iterations=    15 aa     0.331457       -0.864448        -1.54113    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17007440     iterations=    11 aa      1.96511       -0.672753E-02     1.19361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09797521     iterations=     8 aa    -0.109285         1.17526        -2.85937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95974611     iterations=     9 aa     0.306853        -1.75145        -1.18216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97353682     iterations=    11 aa     0.399718         2.30865       -0.957919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00957541     iterations=     7 aa      1.99751       -0.774237       -0.638372    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23761359     iterations=    13 aa      1.65226       -0.663643E-01   -0.618140E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45470307     iterations=    14 aa      1.33886       -0.931383         1.46488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19706931     iterations=     8 aa     -1.07038       -0.390477         2.04017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19012605     iterations=    22 aa    -0.256502E-01    0.326449       -0.830927    
guidesymopt> BEST orientation guidesym value     -21.76064371     for aa    -0.9996930927        0.6892741662E-03    -1.521899820     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1422691     RMS=    0.7233074338E-02
guidesymcheck> mean and sd:         0.3001071672        0.2960566582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4706833028        1.4706833028       -2.9965536816
guidesymcheck> mean and sd:         0.2903342982        0.2690737129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.1302604792        2.6009437820       -2.9965536816
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61728 E=    -120.725411557037     steps=   55 RMS= 0.67051E-02 Markov E=    -121.142269104066     t=     3723.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61729 E=    -121.142907006636     steps=   58 RMS= 0.69139E-02 Markov E=    -121.142269104066     t=     3723.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61730 E=    -119.375547367853     steps=   73 RMS= 0.68897E-02 Markov E=    -121.142907006636     t=     3723.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61731 E=    -120.969761400663     steps=   99 RMS= 0.60271E-02 Markov E=    -121.142907006636     t=     3723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61732 E=    -120.343222170513     steps=   76 RMS= 0.68676E-02 Markov E=    -121.142907006636     t=     3723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61733 E=    -121.142643349460     steps=   66 RMS= 0.74917E-02 Markov E=    -121.142907006636     t=     3723.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61734 E=    -119.499603495653     steps=  187 RMS= 0.66722E-02 Markov E=    -121.142643349460     t=     3723.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61735 E=    -120.742095151180     steps=  107 RMS= 0.58518E-02 Markov E=    -121.142643349460     t=     3723.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61736 E=    -120.768127280185     steps=   86 RMS= 0.74966E-02 Markov E=    -121.142643349460     t=     3723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61737 E=    -119.539076734844     steps=  163 RMS= 0.63099E-02 Markov E=    -121.142643349460     t=     3723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61738 E=    -118.628897814660     steps=  113 RMS= 0.75803E-02 Markov E=    -121.142643349460     t=     3723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61739 E=    -120.753524192232     steps=   67 RMS= 0.73982E-02 Markov E=    -121.142643349460     t=     3723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61740 E=    -120.165321732200     steps=   77 RMS= 0.70883E-02 Markov E=    -121.142643349460     t=     3723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61741 E=    -119.990439257011     steps=   86 RMS= 0.66729E-02 Markov E=    -121.142643349460     t=     3723.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61742 E=    -121.021261526758     steps=   79 RMS= 0.52639E-02 Markov E=    -121.142643349460     t=     3723.7
guidesymopt> initial guidesym value for identity orientation=    -20.23118745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29667975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76141677     iterations=     7 aa      1.20088       -0.876177        -2.42573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28740098     iterations=    14 aa     0.567471         1.96300         1.92908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.91991621     iterations=    13 aa     0.834939       -0.968585         2.67798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01877342     iterations=    13 aa     -2.28230        -1.26971       -0.772833E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04206473     iterations=    11 aa     0.584007E-02     1.03317        -1.45657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87340893     iterations=     7 aa     0.616841        0.227891         1.03537    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91810907     iterations=    12 aa     -1.21953       -0.910771        -2.89993    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.91991621     iterations=    23 aa     0.301451E-01   -0.981333         1.47275    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01877342     iterations=     9 aa     -1.69774        -2.01299        0.246046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29667975     iterations=    10 aa      3.02356       -0.598218       -0.373935E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04206473     iterations=    15 aa     0.413071        -2.25205       -0.657168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18252873     iterations=    10 aa      1.40908         2.59574       -0.302239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91810907     iterations=     7 aa     -2.19132        -1.60434         1.41631    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.91991621     iterations=    16 aa    -0.889306       -0.260719       -0.973171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91810907     iterations=    22 aa      1.08658        0.132582E-01     1.58178    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87266607     iterations=    13 aa     0.985460E-01     1.27277       -0.570721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91810907     iterations=    10 aa    -0.632798         2.12658       -0.481561    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.91991621     iterations=    18 aa      2.21592        -1.60659        -1.28896    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.91991621     iterations=    23 aa    -0.275752         2.41261        0.887245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76141677     iterations=    23 aa    -0.463762         1.25945         2.03543    
guidesymopt> BEST orientation guidesym value     -21.91991621     for aa     0.3014506699E-01   -0.9813329536         1.472753649     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0212615     RMS=    0.5263854662E-02
guidesymcheck> mean and sd:         0.2723535580        0.2904507283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3779889897        1.3779889897       -2.8198218023
guidesymcheck> mean and sd:         0.2778424733        0.2969557133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4298193276        2.8078083173       -2.8198218023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61743 E=    -120.375908640545     steps=   99 RMS= 0.66392E-02 Markov E=    -121.021261526758     t=     3723.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61744 E=    -121.142477192642     steps=   59 RMS= 0.72312E-02 Markov E=    -121.021261526758     t=     3723.8
guidesymopt> initial guidesym value for identity orientation=    -20.25872753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34490099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.77252793     iterations=    15 aa    -0.624026         2.40779         1.01192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34490099     iterations=    11 aa    -0.734135E-01   -0.477739E-01   -0.150861    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34490099     iterations=    16 aa    -0.147826E-01   -0.955165E-01     1.52868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89529896     iterations=    15 aa     -1.75775        -1.28535        -1.93814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15457683     iterations=    10 aa    -0.912877        -2.75703       -0.337483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80176922     iterations=    15 aa    -0.396864         1.24174         1.97440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93114274     iterations=     8 aa    -0.630391        -1.06877        -2.21338    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.77252793     iterations=    10 aa    -0.611648       -0.648663        0.167096E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89529896     iterations=     9 aa    -0.341650         1.43981       -0.372076    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31040263     iterations=    14 aa      2.44429         1.84531       -0.339528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80176922     iterations=    10 aa     0.850640        0.653227       -0.198006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93114274     iterations=    18 aa     -1.61870         1.45249        0.165528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80176922     iterations=     8 aa      1.17771       -0.221593E-01    -1.40171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34490099     iterations=    21 aa     0.338084E-01   -0.108538         2.43881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20528524     iterations=    21 aa     -1.93798         1.28157       -0.200698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45240999     iterations=    14 aa     0.543436        -1.36442        0.504775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93114274     iterations=    14 aa    -0.265202        -1.08476        -1.70139    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73726196     iterations=     7 aa     -1.72893         1.68743        -1.58495    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.77252793     iterations=    10 aa    -0.364673       -0.832879        0.656529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93824999     iterations=     9 aa     0.921618        -1.19261        -1.67004    
guidesymopt> BEST orientation guidesym value     -21.77252793     for aa    -0.6240261972         2.407788023         1.011919071     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1424772     RMS=    0.7231232893E-02
guidesymcheck> mean and sd:         0.2946257723        0.2820811802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.1866277612        1.1866277612       -2.9927034282
guidesymcheck> mean and sd:         0.2970990604        0.2938301089 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4339094411        2.6205372023       -2.9927034282
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61745 E=    -120.933441580369     steps=   67 RMS= 0.71836E-02 Markov E=    -121.142477192642     t=     3723.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61746 E=    -120.258774237126     steps=   81 RMS= 0.59296E-02 Markov E=    -121.142477192642     t=     3724.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61747 E=    -120.117890118712     steps=   64 RMS= 0.68551E-02 Markov E=    -121.142477192642     t=     3724.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61748 E=    -120.320176904747     steps=  174 RMS= 0.77923E-02 Markov E=    -121.142477192642     t=     3724.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61749 E=    -120.330815208256     steps=   95 RMS= 0.79148E-02 Markov E=    -121.142477192642     t=     3724.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61750 E=    -119.888772741190     steps=   81 RMS= 0.73250E-02 Markov E=    -121.142477192642     t=     3724.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61751 E=    -120.550199789844     steps=  125 RMS= 0.67859E-02 Markov E=    -121.142477192642     t=     3724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61752 E=    -119.633681228894     steps=  140 RMS= 0.50876E-02 Markov E=    -121.142477192642     t=     3724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61753 E=    -121.143064808659     steps=   61 RMS= 0.78186E-02 Markov E=    -121.142477192642     t=     3724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61754 E=    -119.274043455831     steps=   93 RMS= 0.66628E-02 Markov E=    -121.143064808659     t=     3724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61755 E=    -119.960923083342     steps=   61 RMS= 0.79732E-02 Markov E=    -121.143064808659     t=     3724.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61756 E=    -120.352841814991     steps=   83 RMS= 0.75851E-02 Markov E=    -121.143064808659     t=     3724.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61757 E=    -120.586963747401     steps=   66 RMS= 0.67890E-02 Markov E=    -121.143064808659     t=     3724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61758 E=    -119.410071623577     steps=   81 RMS= 0.70135E-02 Markov E=    -121.143064808659     t=     3724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61759 E=    -120.291272495976     steps=   77 RMS= 0.70705E-02 Markov E=    -121.143064808659     t=     3724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61760 E=    -120.882819306987     steps=   74 RMS= 0.65942E-02 Markov E=    -121.143064808659     t=     3724.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61761 E=    -119.843621219399     steps=   86 RMS= 0.68992E-02 Markov E=    -121.143064808659     t=     3724.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61762 E=    -121.072848880242     steps=   63 RMS= 0.73848E-02 Markov E=    -121.143064808659     t=     3724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61763 E=    -119.642358328272     steps=   96 RMS= 0.78269E-02 Markov E=    -121.143064808659     t=     3724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61764 E=    -120.359448466403     steps=  116 RMS= 0.53183E-02 Markov E=    -121.143064808659     t=     3724.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61765 E=    -120.822713126815     steps=   87 RMS= 0.68901E-02 Markov E=    -121.143064808659     t=     3724.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61766 E=    -120.260111892902     steps=   71 RMS= 0.67379E-02 Markov E=    -121.143064808659     t=     3725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61767 E=    -119.745398595845     steps=   74 RMS= 0.67263E-02 Markov E=    -121.143064808659     t=     3725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61768 E=    -120.871947708907     steps=   86 RMS= 0.75337E-02 Markov E=    -121.143064808659     t=     3725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61769 E=    -119.776129582891     steps=   98 RMS= 0.72597E-02 Markov E=    -121.143064808659     t=     3725.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61770 E=    -121.142458518128     steps=   55 RMS= 0.62578E-02 Markov E=    -121.143064808659     t=     3725.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61771 E=    -121.137156896862     steps=   55 RMS= 0.75828E-02 Markov E=    -121.142458518128     t=     3725.2
guidesymopt> initial guidesym value for identity orientation=    -20.30152595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35646591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74155538     iterations=    16 aa     0.378806       -0.958936       -0.755216    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36892798     iterations=    14 aa     -1.98019        0.705483         1.66844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35646591     iterations=    19 aa    -0.609866E-01   -0.342888E-01    0.118637    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74155538     iterations=    16 aa     -2.30917       -0.704786         1.16687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35818449     iterations=    15 aa    -0.202861        0.533869E-01    -2.82217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20233220     iterations=    16 aa     -1.36638        0.625997       -0.706211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20233220     iterations=    14 aa    -0.159595         2.02309        -2.25438    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21242830     iterations=     9 aa    -0.612633        0.737375       -0.234647    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21242830     iterations=    18 aa    -0.785594        0.550284        0.257007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20432042     iterations=    21 aa    -0.863237        0.358552         1.42052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35646591     iterations=     7 aa    -0.710886E-01    0.426048E-01    -1.98459    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21242830     iterations=     8 aa      2.32101        0.428753E-01    0.836446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74155538     iterations=    12 aa     0.998649       -0.298504        0.894430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35818449     iterations=    12 aa     0.198555       -0.100307         3.02530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35646591     iterations=    13 aa    -0.709176E-01   -0.766901E-02   -0.689962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74155538     iterations=    27 aa      1.08974       -0.572583E-01     1.32346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36892798     iterations=    13 aa      1.57768       -0.661690         1.84832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92736691     iterations=    14 aa      1.04862        0.372118       -0.817347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36892798     iterations=    14 aa     -1.03718         1.49053        0.858360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96031101     iterations=     7 aa      2.00209       -0.756606       -0.637812    
guidesymopt> BEST orientation guidesym value     -21.21242830     for aa      2.321014718        0.4287531101E-01    0.8364463892     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1371569     RMS=    0.7582758488E-02
guidesymcheck> mean and sd:         0.3795308605        0.3313661348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4518186977        1.4518186977       -3.7376959528
guidesymcheck> mean and sd:         0.3842777239        0.3613135107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8599402085        3.1116042434       -3.3133586590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61772 E=    -120.508227133869     steps=   77 RMS= 0.64954E-02 Markov E=    -121.137156896862     t=     3725.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61773 E=    -120.417046664665     steps=   54 RMS= 0.74525E-02 Markov E=    -121.137156896862     t=     3725.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61774 E=    -119.310092220249     steps=   76 RMS= 0.68194E-02 Markov E=    -121.137156896862     t=     3725.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61775 E=    -121.142897493212     steps=   93 RMS= 0.67768E-02 Markov E=    -121.137156896862     t=     3725.4
guidesymopt> initial guidesym value for identity orientation=    -20.27255978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38566164    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28509928     iterations=     9 aa     0.284459       -0.903086        -1.70149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15516511     iterations=     9 aa    -0.379999       -0.198600       -0.365065    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38566164     iterations=    18 aa    -0.869917E-01    0.903053E-01    -2.76942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30710575     iterations=    21 aa      1.80590       -0.481988        0.126695    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28333295     iterations=    10 aa      1.93215         2.02190         1.43456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28509928     iterations=    12 aa     -1.42928         1.90978       -0.567179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97581519     iterations=     8 aa     -1.79104        -1.08080       -0.259291    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28333295     iterations=    10 aa      2.29990         1.05945         1.20876    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28333295     iterations=     8 aa    -0.338415        0.918717       -0.836184    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38566164     iterations=    17 aa     0.566564E-01   -0.116264         2.88211    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.64854685     iterations=     8 aa    -0.990173        0.835369        -2.64734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.28333295     iterations=    16 aa      1.12637        -1.90175       -0.304263    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64854685     iterations=    12 aa    -0.955011        0.972964        -2.80207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95625804     iterations=    18 aa     0.772008         2.28748        -1.09223    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.64854685     iterations=    11 aa    -0.988386       -0.205406E-01    -1.37193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28333295     iterations=    10 aa      1.43420        -1.66256       -0.106417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54350079     iterations=    19 aa     -1.08249         1.40641        0.863306    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97581519     iterations=     9 aa     0.867236E-01     1.15114         1.32762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54350079     iterations=    18 aa      2.05584        0.641419        -1.84757    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.64854685     iterations=    10 aa    -0.153939       -0.956080         1.20341    
guidesymopt> BEST orientation guidesym value     -21.64854685     for aa    -0.9883860110       -0.2054057257E-01    -1.371926581     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1428975     RMS=    0.6776834172E-02
guidesymcheck> mean and sd:         0.3148320044        0.2928628763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3814956209        1.3814956209       -2.9999370566
guidesymcheck> mean and sd:         0.3306696872        0.3189275089 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.3413320687        1.8569222900       -3.3607289011
      50        1.4682154011        2.8497110221       -2.9999370566
guidesymcheck> suggest replacing atom       50 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61776 E=     -120.6548528340 steps=   52 RMS= 0.61270E-02                               t=     3725.5
guidesymcheck> suggest replacing atom       18 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61777 E=     -121.0036560460 steps=   76 RMS= 0.73734E-02                               t=     3725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61778 E=    -119.848583857989     steps=  136 RMS= 0.78115E-02 Markov E=    -121.142897493212     t=     3725.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61779 E=    -121.232260156087     steps=   77 RMS= 0.63045E-02 Markov E=    -121.142897493212     t=     3725.6
guidesymopt> initial guidesym value for identity orientation=    -20.10101490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90704740    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05684784     iterations=     9 aa      1.61734        -1.51998        0.334649E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17201284     iterations=     8 aa     0.355990        0.329696        -2.79651    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.61791128     iterations=    12 aa      2.02055         1.02858       -0.312874    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17201284     iterations=    14 aa      2.74214       -0.821572        0.311092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97143537     iterations=    17 aa    -0.565113       -0.769696         1.68107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06293555     iterations=    11 aa    -0.466070        -1.21259        -1.96762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06293555     iterations=    17 aa      1.18126         2.15262        -1.37675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05684784     iterations=    13 aa     0.480753E-01     1.02937        -1.53422    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90704740     iterations=     8 aa     0.555387        0.912286        0.446264    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13684510     iterations=    12 aa      1.78783       -0.456162        0.129644    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.61791128     iterations=    13 aa      2.24797        -1.42098        -1.23589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35784407     iterations=    13 aa    -0.552504         1.81670        -1.97211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05684784     iterations=     7 aa    -0.669558        0.634455        0.487045E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16895931     iterations=    11 aa      1.79079       -0.609617         1.99078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90704740     iterations=     8 aa      1.20846       -0.631888        -2.22009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35784407     iterations=    20 aa     0.750792         1.82971         1.68160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12338777     iterations=     9 aa      1.64615       -0.729099        0.555464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09102238     iterations=    14 aa    -0.137344       -0.470666        -1.36585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17201284     iterations=    13 aa    -0.254241        0.230120        0.479239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21290912     iterations=    19 aa    -0.787790E-01   -0.495143E-01    0.975273    
guidesymopt> BEST orientation guidesym value     -21.61791128     for aa      2.247972369        -1.420977203        -1.235892410     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2322602     RMS=    0.6304458730E-02
guidesymcheck> mean and sd:         0.3235412304        0.2872950693 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.3769152502        1.3769152502       -3.4721250538
guidesymcheck> mean and sd:         0.3488938261        0.3942338557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.5708855255        3.1726070137       -3.5529590455
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61780 E=    -119.779662913702     steps=   58 RMS= 0.67612E-02 Markov E=    -121.232260156087     t=     3725.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61781 E=    -120.620403571645     steps=   78 RMS= 0.66034E-02 Markov E=    -121.232260156087     t=     3725.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61782 E=    -120.809940157448     steps=  118 RMS= 0.63408E-02 Markov E=    -121.232260156087     t=     3725.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61783 E=    -121.172948990150     steps=   62 RMS= 0.53112E-02 Markov E=    -121.232260156087     t=     3725.9
guidesymopt> initial guidesym value for identity orientation=    -20.10357783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22737909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.71598924     iterations=     7 aa     0.102537        -1.00642         1.67013    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82692454     iterations=    18 aa     -1.42958         2.58139        -1.65531    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99451114     iterations=    12 aa      1.15401         2.72532       -0.256590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34632909     iterations=    11 aa      1.11843         1.46456         1.36730    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89779026     iterations=     9 aa     0.244571        0.427535        0.944112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82692454     iterations=    11 aa     -1.07455         1.15023         2.72328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93800909     iterations=    11 aa    -0.200231        -2.37175       -0.824175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12727588     iterations=    15 aa     0.345481        -1.01271       -0.791479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94611651     iterations=     8 aa     0.609928        0.203775         2.80839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.12727588     iterations=    16 aa     -1.90918        -2.00017         1.57962    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11571606     iterations=    10 aa      1.51460       -0.926811        0.244198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06663624     iterations=    12 aa     -1.69570       -0.974878E-02    -1.15073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05352945     iterations=     8 aa     0.365773         1.53034        0.165008    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.71598924     iterations=     9 aa     -1.02324        0.377489        -2.06969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22737909     iterations=    10 aa     -2.41677         2.03896       -0.150515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93800909     iterations=    14 aa     0.300495         1.01838        -1.83524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82692454     iterations=     7 aa      1.08213        0.203459        -1.01724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34632909     iterations=     6 aa      1.62645       -0.268623       -0.243016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11571606     iterations=     9 aa    -0.446280        -2.00156        -1.47503    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11571606     iterations=     5 aa      1.92922        0.332695         1.24444    
guidesymopt> BEST orientation guidesym value     -21.71598924     for aa     0.1025368558        -1.006418143         1.670130985     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1729490     RMS=    0.5311234220E-02
guidesymcheck> mean and sd:         0.3149445647        0.3846509925 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.6041896848        2.6041896848       -3.4977689107
guidesymcheck> mean and sd:         0.3025413609        0.3291941822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0342229172        2.1312771616       -3.2719714072
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61784 E=    -120.992053856421     steps=   75 RMS= 0.74112E-02 Markov E=    -121.172948990150     t=     3725.9
guidesymopt> initial guidesym value for identity orientation=    -19.81273761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87938142    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49239901     iterations=    13 aa      1.81149         1.34491       -0.150779    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91669869     iterations=    13 aa    -0.969067         2.85043        0.450606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85618611     iterations=    10 aa     0.653856         2.28976        -1.15775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91669869     iterations=    11 aa    -0.843921E-01   -0.326506         1.33241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57793883     iterations=    10 aa      1.13935       -0.376201        -1.89936    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.49239901     iterations=    10 aa      1.68543         1.49425       -0.578886E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49239901     iterations=     7 aa      2.27269        0.485773       -0.596728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71763908     iterations=     9 aa     -1.07684       -0.141153         1.69404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70866192     iterations=    13 aa     0.573127        0.508068        0.997660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57793883     iterations=    16 aa     0.833879        0.565830       -0.254791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57793883     iterations=    12 aa    -0.329328         1.17778         1.99191    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71763908     iterations=    11 aa    -0.476535        0.829284       -0.468877    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82950916     iterations=     7 aa     0.728766        -1.42628        -1.39654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87599678     iterations=    23 aa    -0.142748       -0.309215E-01    -1.50674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85618611     iterations=     8 aa      1.11918         1.01089         2.68583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04763949     iterations=    17 aa      1.42035       -0.948631       -0.882659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85618611     iterations=    14 aa     -2.25375        -1.07443         1.32781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72451427     iterations=     8 aa     -1.32924         1.85134        0.618191    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.49239901     iterations=    12 aa     -2.16171         1.91580         1.37414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70026920     iterations=     9 aa    -0.886527        0.765459E-01     2.77880    
guidesymopt> BEST orientation guidesym value     -21.49239901     for aa      1.811485344         1.344909944       -0.1507789861     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9920539     RMS=    0.7411151070E-02
guidesymcheck> mean and sd:         0.3369447108        0.3766691453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.2670138615        2.2670138615       -3.3126363125
guidesymcheck> mean and sd:         0.3389329987        0.4274179434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.9248919223        3.0130003147       -3.8507328137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61785 E=    -120.147814554852     steps=  123 RMS= 0.66032E-02 Markov E=    -120.992053856421     t=     3726.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61786 E=    -119.945571300535     steps=   90 RMS= 0.71016E-02 Markov E=    -120.992053856421     t=     3726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61787 E=    -119.210796641258     steps=  104 RMS= 0.73756E-02 Markov E=    -120.992053856421     t=     3726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61788 E=    -120.498183881402     steps=  180 RMS= 0.77938E-02 Markov E=    -120.992053856421     t=     3726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61789 E=    -120.251282769422     steps=  146 RMS= 0.79688E-02 Markov E=    -120.992053856421     t=     3726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61790 E=    -120.992125901594     steps=   63 RMS= 0.70338E-02 Markov E=    -120.992053856421     t=     3726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61791 E=    -120.495255351358     steps=   75 RMS= 0.47615E-02 Markov E=    -120.992125901594     t=     3726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61792 E=    -120.403192888762     steps=   86 RMS= 0.56202E-02 Markov E=    -120.992125901594     t=     3726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61793 E=    -119.851110328156     steps=   84 RMS= 0.64815E-02 Markov E=    -120.992125901594     t=     3726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61794 E=    -120.772732622417     steps=   95 RMS= 0.75783E-02 Markov E=    -120.992125901594     t=     3726.5
guidesymopt> initial guidesym value for identity orientation=    -19.81986989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92019420    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56333567     iterations=    10 aa      1.01372        -1.09972        -2.77179    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44039802     iterations=     7 aa    -0.921210       -0.284022       -0.860748    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44039802     iterations=     7 aa     0.560625         2.21036        0.606825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56333567     iterations=    10 aa     0.640744        0.757078        0.218523    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72450545     iterations=     7 aa     0.700253        0.163522        0.886945E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10834022     iterations=    22 aa      1.37453         1.12832        -1.21380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01770163     iterations=     8 aa    -0.109850         1.59149        0.631066    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.44039802     iterations=    10 aa     -1.06365        0.248046        -1.82072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95555961     iterations=    13 aa    -0.598478E-01   -0.141469       -0.202031E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44039802     iterations=    11 aa    -0.273111       -0.933374        0.963869    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78627529     iterations=    15 aa     -2.29634       -0.839068         1.26213    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83798308     iterations=    14 aa     0.407051         1.07562        -2.06634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80803110     iterations=     8 aa    -0.463704        -1.16223       -0.689144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88258229     iterations=    12 aa    -0.964687         2.16614        -1.87012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78627529     iterations=    12 aa      1.15958        0.869800         2.56216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88087385     iterations=     7 aa     0.268835       -0.346595        0.629343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83798308     iterations=    10 aa     -1.02958        0.166006E-01     1.44195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82029512     iterations=    10 aa      2.01332        -1.98838        0.207230E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44039802     iterations=    10 aa      1.94366         1.08234       -0.283700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56333567     iterations=    11 aa     -1.00942         1.09394         2.75853    
guidesymopt> BEST orientation guidesym value     -21.44039802     for aa    -0.2731112023       -0.9333742950        0.9638690062     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7727326     RMS=    0.7578303935E-02
guidesymcheck> mean and sd:         0.3421607823        0.4340138534 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.9817591060        2.9817591060       -3.7776111955
guidesymcheck> mean and sd:         0.3257390105        0.3472821062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.1943000145        2.2937361861       -3.1979953994
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61795 E=    -120.406446773200     steps=   91 RMS= 0.78252E-02 Markov E=    -120.772732622417     t=     3726.6
guidesymopt> initial guidesym value for identity orientation=    -19.90529684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.82926891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.82926891     iterations=    12 aa    -0.970124        0.156278        -1.66161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04148098     iterations=    11 aa      1.52355        0.912475        -1.54626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43972168     iterations=    18 aa      1.28627       -0.847287        -2.17168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.82926891     iterations=     5 aa    -0.998739E-01   -0.935591         1.36287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14081413     iterations=    12 aa     0.104147       -0.206227        0.796673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78800432     iterations=     8 aa     0.921120E-01    0.696751         1.66583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43972168     iterations=    15 aa      1.32594       -0.517205        -1.83677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94740880     iterations=    10 aa     -1.31195        0.409328       -0.720023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18304074     iterations=     8 aa     -1.64382        0.730203        0.754190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81985345     iterations=    11 aa    -0.450997        -1.18582        -2.01687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94740880     iterations=    10 aa     -1.29070       -0.370743        0.262092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18304074     iterations=    11 aa     0.680310        -1.23249       -0.215516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85235271     iterations=    18 aa    -0.757556         1.81739        0.374052    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68015857     iterations=    18 aa     0.328497         1.03904        -1.95011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02165695     iterations=     6 aa    -0.454897        0.185122        -2.47235    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.82926891     iterations=    14 aa    -0.251806       -0.871585         1.03892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90986133     iterations=    11 aa     0.359068        -1.43328        0.176349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68015857     iterations=    10 aa     0.935922        -2.05469       -0.354400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95931053     iterations=    13 aa    -0.670417         1.34402       -0.448628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78800432     iterations=    11 aa    -0.237038E-01    0.740797         1.97751    
guidesymopt> BEST orientation guidesym value     -21.82926891     for aa    -0.9701238039        0.1562782284        -1.661614294     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4064468     RMS=    0.7825247741E-02
guidesymcheck> mean and sd:         0.3248659103        0.4641692622 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.8898441595        2.8898441595       -3.7282105629
guidesymcheck> mean and sd:         0.3123916148        0.3938823440 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.5867734482        2.3828941645       -2.3340942916
      18        2.1580720630        2.3247729472       -3.0554446124
guidesymcheck> suggest replacing atom       18 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61796 E=     -120.0204465294 steps=   91 RMS= 0.77409E-02                               t=     3726.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61797 E=     -120.6132292511 steps=   74 RMS= 0.72834E-02                               t=     3726.7
guidesymcheck> new minimum improves the energy from     -120.4064468     to     -120.6132293    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61798 E=    -119.684297601075     steps=   96 RMS= 0.76219E-02 Markov E=    -120.613229251128     t=     3726.8
guidesymopt> initial guidesym value for identity orientation=    -19.78355880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.67905711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38821260     iterations=    11 aa     -2.25072        0.875507        -1.21447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78781299     iterations=    15 aa    -0.242346        -1.47649       -0.486140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38821260     iterations=    27 aa      1.15741       -0.291787        -1.77360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70062070     iterations=    10 aa    -0.945053        0.205887         1.16292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38821260     iterations=    18 aa     -1.11389        -1.82362        0.334933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38821260     iterations=    17 aa    -0.576649E-02     1.14204         1.51011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93389686     iterations=    16 aa    -0.316525       -0.638021E-01    -2.63960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38821260     iterations=    23 aa     0.506052        0.908184        0.587831    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.67905711     iterations=    11 aa    -0.541315       -0.661336        0.285080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79743552     iterations=    12 aa      2.00110        0.277276        -2.07813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93076761     iterations=    11 aa     0.822552       -0.566940        0.368740    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38821260     iterations=    11 aa    -0.261515E-01    -2.27618        0.934076    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.67905711     iterations=     6 aa      2.38422       -0.966285        -1.04911    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.67905711     iterations=     9 aa      2.39925        0.668292E-01   -0.705496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79393312     iterations=    14 aa     -1.59363       -0.627035        -1.60082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93076761     iterations=    10 aa     -1.74881         1.26129        0.208956    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90342583     iterations=    14 aa    -0.812770E-01    -1.78858        -1.17288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93389686     iterations=     9 aa    -0.629416E-01   -0.229870       -0.444469    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38821260     iterations=    14 aa      1.08888        0.961729E-01    -1.18068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90342583     iterations=     8 aa      1.21529         1.56413        -2.10916    
guidesymopt> BEST orientation guidesym value     -21.67905711     for aa    -0.5413151387       -0.6613360986        0.2850802238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6132293     RMS=    0.7621880967E-02
guidesymcheck> mean and sd:         0.2610574606        0.2443832255 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.2443800120        1.2443800120       -3.1992720007
guidesymcheck> mean and sd:         0.2741176245        0.2708650570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3564686012        1.9584401251       -2.4027190150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61799 E=    -120.183187780117     steps=  123 RMS= 0.76709E-02 Markov E=    -120.613229251128     t=     3726.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61800 E=    -119.818233490015     steps=   88 RMS= 0.58845E-02 Markov E=    -120.613229251128     t=     3726.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61801 E=    -120.011777561760     steps=  137 RMS= 0.74207E-02 Markov E=    -120.613229251128     t=     3727.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61802 E=    -119.512940109812     steps=   82 RMS= 0.51513E-02 Markov E=    -120.613229251128     t=     3727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61803 E=    -120.246445322881     steps=   68 RMS= 0.47933E-02 Markov E=    -120.613229251128     t=     3727.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61804 E=    -120.577377204599     steps=  123 RMS= 0.59899E-02 Markov E=    -120.613229251128     t=     3727.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61805 E=    -120.299058540075     steps=   93 RMS= 0.63107E-02 Markov E=    -120.613229251128     t=     3727.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61806 E=    -119.378424071514     steps=   83 RMS= 0.54495E-02 Markov E=    -120.613229251128     t=     3727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61807 E=    -119.896771628554     steps=   71 RMS= 0.48850E-02 Markov E=    -120.613229251128     t=     3727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61808 E=    -120.613538545684     steps=  108 RMS= 0.74362E-02 Markov E=    -120.613229251128     t=     3727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61809 E=    -119.448598794628     steps=  181 RMS= 0.59102E-02 Markov E=    -120.613538545684     t=     3727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61810 E=    -119.778275960487     steps=   61 RMS= 0.55022E-02 Markov E=    -120.613538545684     t=     3727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61811 E=    -120.770008495706     steps=   81 RMS= 0.69305E-02 Markov E=    -120.613538545684     t=     3727.6
guidesymopt> initial guidesym value for identity orientation=    -19.90488581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11191955    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98606640     iterations=    18 aa     -2.28400        -1.18456         1.31400    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98606640     iterations=    14 aa     -2.36146       -0.380861         1.05335    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.98080768     iterations=     6 aa    -0.651299       -0.556430       -0.138080    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.98080768     iterations=     8 aa      2.43405       -0.988619E-01   -0.813334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96188352     iterations=     8 aa    -0.521735E-01    0.631788E-01   -0.481305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62022317     iterations=    17 aa     0.933146        0.697730       -0.187730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87095781     iterations=    10 aa     0.256586        -2.67342       -0.949816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81243066     iterations=     7 aa      1.45006       -0.205450         1.31499    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.98080768     iterations=    18 aa    -0.986729        0.533802        -2.35375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89646162     iterations=     7 aa     0.161832        -2.33032       -0.695997    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.98080768     iterations=    13 aa      1.05646         2.05132        0.325688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11191955     iterations=     9 aa     -2.57918        -1.73054       -0.523357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85215224     iterations=    14 aa    -0.167326         1.64835       -0.721274E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89646162     iterations=    14 aa      2.42379        0.197360        0.940822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62022317     iterations=     7 aa     -1.18031        -1.59772        0.241989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85215224     iterations=    18 aa    -0.280908         1.63243        0.331466E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89646162     iterations=     9 aa    -0.519019        0.742679       -0.223537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89646162     iterations=    10 aa      2.27511       -0.487628        0.665234    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.98080768     iterations=     6 aa     0.317799       -0.993996         2.03857    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.98080768     iterations=    15 aa    -0.822156       -0.313323       -0.780341    
guidesymopt> BEST orientation guidesym value     -21.98080768     for aa    -0.9867291517        0.5338015583        -2.353746968     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.7700085     RMS=    0.6930518387E-02
guidesymcheck> mean and sd:         0.2343170046        0.2258677757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2344501880        0.2234021548 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61812 E=    -119.893778937816     steps=   83 RMS= 0.57215E-02 Markov E=    -120.770008495706     t=     3727.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61813 E=    -120.538281180554     steps=   64 RMS= 0.62467E-02 Markov E=    -120.770008495706     t=     3727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61814 E=    -120.187748647177     steps=  119 RMS= 0.51189E-02 Markov E=    -120.770008495706     t=     3727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61815 E=    -120.982049872613     steps=  100 RMS= 0.42902E-02 Markov E=    -120.770008495706     t=     3727.8
guidesymopt> initial guidesym value for identity orientation=    -19.80533052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68435487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94756156     iterations=    11 aa     -1.15178        0.661554       -0.638714    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64074806     iterations=     7 aa     -1.13606         1.10562         1.41100    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88579707     iterations=    17 aa     -2.39614       -0.602662         1.16135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68435487     iterations=     8 aa    -0.781827        0.523591        0.419185    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88579707     iterations=    15 aa     -1.97918        0.992069        0.455259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98090946     iterations=     9 aa    -0.970344        -3.09937       -0.761959E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02016831     iterations=     8 aa     0.767379        -2.74713       -0.250535    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88579707     iterations=     9 aa      1.11111        0.933201E-01     1.73490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68435487     iterations=    17 aa    -0.678315        0.641953        0.108594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68435487     iterations=    14 aa    -0.894419        -2.33634        -1.13448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99355419     iterations=     9 aa    -0.499897        -1.44230       -0.787898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58589905     iterations=     9 aa     -1.03134        -1.74848        0.357784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68435487     iterations=    18 aa      1.24458        -1.83071       -0.174666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58589905     iterations=     8 aa      1.14487        0.275556       -0.922926    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.85507822     iterations=     8 aa      1.12247       -0.922362         2.98537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58589905     iterations=    12 aa     -1.65978        -1.14599       -0.193376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84352345     iterations=    10 aa    -0.468417       -0.727298         2.10683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63616842     iterations=    17 aa     -1.93690       -0.842756        -1.40146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99355419     iterations=     7 aa     0.426970        -1.41697        0.223406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57802566     iterations=    13 aa     0.509202        -1.63747       -0.658336    
guidesymopt> BEST orientation guidesym value     -21.85507822     for aa      1.122468181       -0.9223623668         2.985374083     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9820499     RMS=    0.4290187946E-02
guidesymcheck> mean and sd:         0.2451559488        0.2247055689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2516147311        0.2359264556 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61816 E=    -119.983760295380     steps=   81 RMS= 0.77137E-02 Markov E=    -120.982049872613     t=     3727.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61817 E=    -119.489469998340     steps=   85 RMS= 0.63641E-02 Markov E=    -120.982049872613     t=     3727.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61818 E=    -120.331993199930     steps=   91 RMS= 0.72156E-02 Markov E=    -120.982049872613     t=     3728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61819 E=    -118.946712306961     steps=   86 RMS= 0.77742E-02 Markov E=    -120.982049872613     t=     3728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61820 E=    -120.334676011887     steps=   89 RMS= 0.70473E-02 Markov E=    -120.982049872613     t=     3728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61821 E=    -120.324691973166     steps=   87 RMS= 0.70886E-02 Markov E=    -120.982049872613     t=     3728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61822 E=    -120.844640753222     steps=   60 RMS= 0.52867E-02 Markov E=    -120.982049872613     t=     3728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61823 E=    -120.553093495770     steps=   84 RMS= 0.69769E-02 Markov E=    -120.982049872613     t=     3728.2
guidesymopt> initial guidesym value for identity orientation=    -20.10335414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70975030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23511375     iterations=     9 aa    -0.665410E-02    0.411793        -1.59519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52023591     iterations=    11 aa     0.997774        -1.52342        -2.65155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77734142     iterations=    22 aa    -0.221756E-01    -1.03496        -1.34866    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.70975030     iterations=     7 aa      1.83690         1.26684       -0.151523    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.70975030     iterations=    10 aa      1.18969         1.90189        0.293984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53627232     iterations=    10 aa     0.598132        -2.21125         1.27808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53627232     iterations=    16 aa     0.440362         1.07602        0.745852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77734142     iterations=    12 aa     -2.27751        -1.38685         1.35294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87003684     iterations=    12 aa    -0.965432        0.145055         1.13023    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.70975030     iterations=    12 aa    -0.900474       -0.279900       -0.817805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77734142     iterations=    14 aa     -1.76670         1.31434        0.245073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10381779     iterations=    10 aa      2.97286       -0.439164       -0.442221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52023591     iterations=    15 aa     -2.00107        0.971726        -1.34423    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77734142     iterations=    11 aa    -0.185499         2.27478       -0.693424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77734142     iterations=     9 aa    -0.401867        -1.07096        -1.95263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10833119     iterations=    13 aa      1.32676        0.608790        0.378925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77734142     iterations=    11 aa     0.669610         2.32697        -1.04371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16297712     iterations=     6 aa    -0.325193        -2.38915        -1.78531    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.70975030     iterations=    14 aa    -0.593694       -0.698458        0.230597    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01338152     iterations=     7 aa     0.407662E-02    0.687273         1.73107    
guidesymopt> BEST orientation guidesym value     -21.70975030     for aa     -1.015782251        0.8184426347E-01    -1.518065333     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5530935     RMS=    0.6976921612E-02
guidesymcheck> mean and sd:         0.2918005650        0.2649036805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.2005102603        1.2005102603       -3.3547094220
guidesymcheck> mean and sd:         0.3031070183        0.2898400735 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.2005102603        2.2028035466       -3.8429251595
      22        1.3226924112        1.5031112632       -3.5756190766
guidesymcheck> suggest replacing atom       22 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61824 E=     -119.9422412633 steps=   58 RMS= 0.48889E-02                               t=     3728.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61825 E=     -120.2840902335 steps=  109 RMS= 0.66704E-02                               t=     3728.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61826 E=    -119.070668100089     steps=  117 RMS= 0.48758E-02 Markov E=    -120.553093495770     t=     3728.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61827 E=    -120.511402672509     steps=   93 RMS= 0.65534E-02 Markov E=    -120.553093495770     t=     3728.4
guidesymopt> initial guidesym value for identity orientation=    -20.05776995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24508518    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36690479     iterations=    10 aa     0.696256       -0.769076        0.650722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89641847     iterations=    19 aa      1.40276       -0.724118       -0.995532    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85916190     iterations=     8 aa    -0.733851         1.69339        -1.98022    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.71963365     iterations=     9 aa     -1.05487        0.283400        -1.88090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04660393     iterations=    11 aa    -0.658699       -0.397071        0.776095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89641847     iterations=     7 aa      1.49380        0.857408E-01   -0.145383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15830868     iterations=     8 aa      1.54290         1.14651        -1.41302    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.71963365     iterations=    12 aa     -1.04715        0.611425        -2.34775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23443621     iterations=    10 aa     -1.28481        0.195823        0.141652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85916190     iterations=    11 aa     -1.23660       -0.863500        0.801228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23443621     iterations=    13 aa    -0.853699        -1.41518         2.07483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59230663     iterations=    17 aa    -0.587730        -1.95600        0.589516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59230663     iterations=     7 aa      1.31509       -0.215664        -1.70902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59230663     iterations=    18 aa    -0.168945         1.28515         1.54960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15830868     iterations=    11 aa      1.25902       -0.999180         1.36623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20524773     iterations=     8 aa     -1.02452         2.91325        0.153165    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.71963365     iterations=    13 aa    -0.794062E-01   -0.999772         1.34512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72806608     iterations=    12 aa    -0.876952        0.458778        0.580276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08787737     iterations=    13 aa     0.178976        -2.84272       -0.313351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08787737     iterations=    14 aa      2.31456        -1.57134        0.120500    
guidesymopt> BEST orientation guidesym value     -21.71963365     for aa     -1.054872929        0.2833999582        -1.880903813     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5114027     RMS=    0.6553397016E-02
guidesymcheck> mean and sd:         0.2997593961        0.2980888782 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3056698640        0.3247435481 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.3551599260        1.3987798191       -2.2312602487
      59        1.6046169650        2.7483058290       -3.0125824173
guidesymcheck> suggest replacing atom       59 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61828 E=     -120.4811566254 steps=   92 RMS= 0.77666E-02                               t=     3728.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61829 E=     -120.4646666324 steps=   62 RMS= 0.60307E-02                               t=     3728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61830 E=    -121.325349135906     steps=   74 RMS= 0.67679E-02 Markov E=    -120.511402672509     t=     3728.6
guidesymopt> initial guidesym value for identity orientation=    -20.08134772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23233475    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87823907     iterations=    14 aa     0.604402        0.821721        0.422547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83201713     iterations=    11 aa     -2.07926       -0.247287E-01   -0.734242    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81567673     iterations=    11 aa     -2.33992       -0.820420         1.12118    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87823907     iterations=    13 aa     0.842975        -2.33783         1.28868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81567673     iterations=    32 aa    -0.241553        -1.09210        -1.88621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27385194     iterations=    20 aa     -1.16883       -0.857062         1.45464    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87823907     iterations=    11 aa    -0.652132         1.20302         2.41718    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.25701772     iterations=    18 aa      2.29356        -1.17246        -1.21555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27385194     iterations=     7 aa     -1.16932        0.584114       -0.396656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81567673     iterations=     9 aa    -0.670041        -1.09174        -2.46289    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.25701772     iterations=     7 aa     0.188893        -1.06507         1.80056    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.25701772     iterations=    14 aa    -0.887633         1.25363        -3.04198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87823907     iterations=     9 aa     0.666281        0.765884        0.273366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87823907     iterations=    16 aa     -2.24716        0.114176E-01   -0.811500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81567673     iterations=    11 aa     -2.36368       -0.417640        0.980236    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81567673     iterations=    15 aa      1.07167        0.245545         1.79456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11280936     iterations=    15 aa    -0.259378         1.63502        0.182521    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.25701772     iterations=    13 aa      2.35466       -0.850453        -1.12068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98226164     iterations=    17 aa     0.252677E-01    -1.51753       -0.879192    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.25701772     iterations=    17 aa    -0.244814         2.39240        0.946494    
guidesymopt> BEST orientation guidesym value     -22.25701772     for aa      2.354661330       -0.8504531552        -1.120676673     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3253491     RMS=    0.6767947966E-02
guidesymcheck> mean and sd:         0.2534302544        0.2903444812 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.3050800393        1.3050800393       -3.1890493835
guidesymcheck> mean and sd:         0.2403952996        0.2662706372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.1022641734        1.4385659028       -3.1990666010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61831 E=    -120.882188018295     steps=   62 RMS= 0.67076E-02 Markov E=    -121.325349135906     t=     3728.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61832 E=    -121.232869696566     steps=   72 RMS= 0.73036E-02 Markov E=    -121.325349135906     t=     3728.7
guidesymopt> initial guidesym value for identity orientation=    -20.21946305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37490002    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55531582     iterations=    10 aa    -0.543373         1.40078        -1.58640    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18273328     iterations=    20 aa     -1.42308         2.55930        -1.59526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06401136     iterations=    13 aa      1.07773        0.340745         1.98737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06401136     iterations=    11 aa      1.07911        0.455011         2.15031    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18273328     iterations=    11 aa    -0.478249         1.20904         2.21263    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18273328     iterations=    14 aa     -2.20376       -0.209547       -0.707279    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.25486586     iterations=     8 aa    -0.884894       -0.357396       -0.706347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34714076     iterations=    18 aa     0.173849        -1.44624        0.290127    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46370924     iterations=     8 aa     -2.08842         2.24536        0.292565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.18273328     iterations=    19 aa     0.839886        -1.49862        -3.03141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.18273328     iterations=     8 aa      1.13833       -0.442436        -1.93575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.40194834     iterations=    13 aa    -0.114237         1.02676        -1.05000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35926649     iterations=    11 aa    -0.195551        0.305859        0.127015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06401136     iterations=    16 aa     0.603732       -0.713062       -0.160391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34714076     iterations=    18 aa      1.56655         1.05929        -1.33161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55531582     iterations=     9 aa    -0.147909         1.64355        -2.01856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.40194834     iterations=    12 aa     0.617368        -2.10834       -0.456614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46370924     iterations=    13 aa    -0.136686       -0.148272       -0.468383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00916268     iterations=    10 aa    -0.233566         1.82631         1.08179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.18273328     iterations=    10 aa      1.52961        -2.18486         1.47552    
guidesymopt> BEST orientation guidesym value     -22.25486586     for aa    -0.8848941633       -0.3573956781       -0.7063471949     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2328697     RMS=    0.7303563349E-02
guidesymcheck> mean and sd:         0.2678328729        0.2773267919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.2254812587        1.2254812587       -3.2234748487
guidesymcheck> mean and sd:         0.2780730212        0.2986532349 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3960426922        2.1438784610       -3.3317934131
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61833 E=    -118.896574828167     steps=  105 RMS= 0.56331E-02 Markov E=    -121.232869696566     t=     3728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61834 E=    -119.964564173408     steps=   93 RMS= 0.56240E-02 Markov E=    -121.232869696566     t=     3728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61835 E=    -121.232307161800     steps=  143 RMS= 0.62376E-02 Markov E=    -121.232869696566     t=     3728.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61836 E=    -120.324472089263     steps=   83 RMS= 0.73487E-02 Markov E=    -121.232307161800     t=     3729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61837 E=    -121.306807011511     steps=   67 RMS= 0.61516E-02 Markov E=    -121.232307161800     t=     3729.0
guidesymopt> initial guidesym value for identity orientation=    -20.46376893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59233614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.59846678     iterations=    12 aa      1.49489        -1.57771        0.237856E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.59846678     iterations=     9 aa      2.36128        0.199996        0.989670    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30741003     iterations=    12 aa      2.02271        0.287684       -0.100396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59233614     iterations=    11 aa    -0.101840       -0.118271       -0.529524    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.35261076     iterations=    12 aa     0.846068        -1.05404         2.63850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59233614     iterations=     8 aa      2.88432        0.931001       -0.170126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59233614     iterations=    14 aa     0.535947E-01   -0.161742         1.52784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05290755     iterations=    17 aa     0.757129       -0.589181        0.227834    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05290755     iterations=    11 aa     -2.29953        0.145251        0.789692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42246239     iterations=     6 aa    -0.481074        0.710471        -1.63962    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.35261076     iterations=    22 aa    -0.502759       -0.807503        0.440208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05290755     iterations=    25 aa     -2.25588        0.323146        0.708394    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.35261076     iterations=    19 aa      1.98047         1.00302       -0.341947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05290755     iterations=    11 aa    -0.291848        -1.10279        -1.90166    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.35261076     iterations=     8 aa      1.69909        -2.39197        -1.47690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17372914     iterations=    13 aa    -0.235454         1.13095         1.99510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34611676     iterations=     5 aa     -1.52240        -1.40946       -0.869334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05290755     iterations=    11 aa     0.225656       -0.979810        -1.02895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58101863     iterations=     8 aa     -1.67165        0.916631         1.50292    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58101863     iterations=     8 aa      1.02688        -1.20543         1.06164    
guidesymopt> BEST orientation guidesym value     -22.35261076     for aa    -0.5027593750       -0.8075029538        0.4402080034     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3068070     RMS=    0.6151568943E-02
guidesymcheck> mean and sd:         0.2776861764        0.3027660834 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.2156631387        1.2156631387       -3.3443163333
guidesymcheck> mean and sd:         0.2829443101        0.3083433501 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4423653828        2.1341192497       -3.5108103021
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61838 E=    -120.647880047820     steps=  102 RMS= 0.59012E-02 Markov E=    -121.306807011511     t=     3729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61839 E=    -119.756844938470     steps=   78 RMS= 0.54810E-02 Markov E=    -121.306807011511     t=     3729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61840 E=    -121.306303844917     steps=   73 RMS= 0.76680E-02 Markov E=    -121.306807011511     t=     3729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61841 E=    -121.305743684451     steps=   51 RMS= 0.68606E-02 Markov E=    -121.306303844917     t=     3729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61842 E=    -120.845294090023     steps=   80 RMS= 0.50468E-02 Markov E=    -121.305743684451     t=     3729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61843 E=    -121.307173772844     steps=   72 RMS= 0.50431E-02 Markov E=    -121.305743684451     t=     3729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61844 E=    -120.752954500048     steps=   98 RMS= 0.59840E-02 Markov E=    -121.307173772844     t=     3729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61845 E=    -120.335838380501     steps=  133 RMS= 0.64037E-02 Markov E=    -121.307173772844     t=     3729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61846 E=    -119.183762430597     steps=  128 RMS= 0.77787E-02 Markov E=    -121.307173772844     t=     3729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61847 E=    -121.306101180352     steps=   82 RMS= 0.49169E-02 Markov E=    -121.307173772844     t=     3729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61848 E=    -121.046854890264     steps=   62 RMS= 0.58420E-02 Markov E=    -121.306101180352     t=     3729.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61849 E=    -120.239518599456     steps=  113 RMS= 0.61859E-02 Markov E=    -121.306101180352     t=     3729.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61850 E=    -121.023750677584     steps=  143 RMS= 0.76317E-02 Markov E=    -121.306101180352     t=     3729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61851 E=    -119.530382755182     steps=  123 RMS= 0.52226E-02 Markov E=    -121.306101180352     t=     3729.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61852 E=    -121.305706068390     steps=   78 RMS= 0.78814E-02 Markov E=    -121.306101180352     t=     3729.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61853 E=    -120.155797254934     steps=  134 RMS= 0.73810E-02 Markov E=    -121.305706068390     t=     3729.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61854 E=    -121.183002979320     steps=   72 RMS= 0.65667E-02 Markov E=    -121.305706068390     t=     3730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61855 E=    -120.408274766115     steps=  121 RMS= 0.79029E-02 Markov E=    -121.305706068390     t=     3730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61856 E=    -120.405796203093     steps=   82 RMS= 0.77933E-02 Markov E=    -121.305706068390     t=     3730.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61857 E=    -121.068031967731     steps=   53 RMS= 0.35771E-02 Markov E=    -121.305706068390     t=     3730.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61858 E=    -120.772644641226     steps=   68 RMS= 0.63062E-02 Markov E=    -121.305706068390     t=     3730.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61859 E=    -119.139750942189     steps=  105 RMS= 0.74049E-02 Markov E=    -121.305706068390     t=     3730.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61860 E=    -119.880223553455     steps=   99 RMS= 0.65747E-02 Markov E=    -121.305706068390     t=     3730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61861 E=    -121.196039227764     steps=   64 RMS= 0.77833E-02 Markov E=    -121.305706068390     t=     3730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61862 E=    -121.306543822276     steps=   53 RMS= 0.61367E-02 Markov E=    -121.305706068390     t=     3730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61863 E=    -121.035577677338     steps=  109 RMS= 0.58606E-02 Markov E=    -121.306543822276     t=     3730.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61864 E=    -120.872976171590     steps=   96 RMS= 0.59120E-02 Markov E=    -121.306543822276     t=     3730.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61865 E=    -121.036570725013     steps=   92 RMS= 0.66657E-02 Markov E=    -121.306543822276     t=     3730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61866 E=    -119.802347686919     steps=  101 RMS= 0.55842E-02 Markov E=    -121.306543822276     t=     3730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61867 E=    -120.644761501118     steps=   84 RMS= 0.47084E-02 Markov E=    -121.306543822276     t=     3730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61868 E=    -120.944356675818     steps=  107 RMS= 0.52053E-02 Markov E=    -121.306543822276     t=     3730.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61869 E=    -120.556135496053     steps=   95 RMS= 0.68662E-02 Markov E=    -121.306543822276     t=     3730.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61870 E=    -121.306500227254     steps=   67 RMS= 0.74379E-02 Markov E=    -121.306543822276     t=     3730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61871 E=    -121.307327643482     steps=   60 RMS= 0.50141E-02 Markov E=    -121.306500227254     t=     3730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61872 E=    -120.764640279456     steps=   80 RMS= 0.68347E-02 Markov E=    -121.307327643482     t=     3730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61873 E=    -119.557690046409     steps=   75 RMS= 0.57771E-02 Markov E=    -121.307327643482     t=     3730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61874 E=    -119.575625545351     steps=  115 RMS= 0.69612E-02 Markov E=    -121.307327643482     t=     3730.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61875 E=    -121.306659396993     steps=   74 RMS= 0.71033E-02 Markov E=    -121.307327643482     t=     3731.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61876 E=    -119.664361401205     steps=  128 RMS= 0.70986E-02 Markov E=    -121.306659396993     t=     3731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61877 E=    -119.486886289578     steps=   83 RMS= 0.71682E-02 Markov E=    -121.306659396993     t=     3731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61878 E=    -120.991135183551     steps=  119 RMS= 0.74177E-02 Markov E=    -121.306659396993     t=     3731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61879 E=    -120.041717579833     steps=   90 RMS= 0.66932E-02 Markov E=    -121.306659396993     t=     3731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61880 E=    -121.306732408281     steps=   60 RMS= 0.78594E-02 Markov E=    -121.306659396993     t=     3731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61881 E=    -120.281353115923     steps=   78 RMS= 0.64036E-02 Markov E=    -121.306732408281     t=     3731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61882 E=    -121.306800325179     steps=   65 RMS= 0.75863E-02 Markov E=    -121.306732408281     t=     3731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61883 E=    -119.163942130581     steps=   95 RMS= 0.73473E-02 Markov E=    -121.306800325179     t=     3731.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61884 E=    -120.931300757120     steps=  117 RMS= 0.58355E-02 Markov E=    -121.306800325179     t=     3731.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61885 E=    -119.594054769595     steps=  105 RMS= 0.68258E-02 Markov E=    -121.306800325179     t=     3731.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61886 E=    -120.880560509573     steps=   74 RMS= 0.53297E-02 Markov E=    -121.306800325179     t=     3731.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61887 E=    -119.665415101822     steps=   95 RMS= 0.59172E-02 Markov E=    -121.306800325179     t=     3731.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61888 E=    -120.480536508496     steps=  109 RMS= 0.43753E-02 Markov E=    -121.306800325179     t=     3731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61889 E=    -120.294639851898     steps=   58 RMS= 0.58002E-02 Markov E=    -121.306800325179     t=     3731.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61890 E=    -120.187086515178     steps=   91 RMS= 0.74935E-02 Markov E=    -121.306800325179     t=     3731.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61891 E=    -120.457747635909     steps=   84 RMS= 0.62923E-02 Markov E=    -121.306800325179     t=     3731.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61892 E=    -120.581419618853     steps=   79 RMS= 0.67699E-02 Markov E=    -121.306800325179     t=     3731.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61893 E=    -120.435476511931     steps=  134 RMS= 0.57936E-02 Markov E=    -121.306800325179     t=     3731.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61894 E=    -119.682223224584     steps=   94 RMS= 0.77487E-02 Markov E=    -121.306800325179     t=     3732.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61895 E=    -120.313867663680     steps=  187 RMS= 0.46883E-02 Markov E=    -121.306800325179     t=     3732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61896 E=    -121.306753769320     steps=   77 RMS= 0.70888E-02 Markov E=    -121.306800325179     t=     3732.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61897 E=    -120.752429543364     steps=   76 RMS= 0.64741E-02 Markov E=    -121.306753769320     t=     3732.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61898 E=    -119.315269285741     steps=   71 RMS= 0.72536E-02 Markov E=    -121.306753769320     t=     3732.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61899 E=    -119.745178505106     steps=   76 RMS= 0.74057E-02 Markov E=    -121.306753769320     t=     3732.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61900 E=    -120.144257078318     steps=   62 RMS= 0.79630E-02 Markov E=    -121.306753769320     t=     3732.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61901 E=    -121.203593973856     steps=   71 RMS= 0.71675E-02 Markov E=    -121.306753769320     t=     3732.3
guidesymopt> initial guidesym value for identity orientation=    -20.52842076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80585412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21449421     iterations=    13 aa     -2.55207        -1.16292       -0.697093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47939634     iterations=    11 aa    -0.440339        -2.85997       -0.319839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24350267     iterations=    11 aa     -1.11149       -0.170398         1.77614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89456541     iterations=    13 aa     0.867719       -0.456960        0.463403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59260012     iterations=     7 aa      1.47597       -0.816072         1.60957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37911432     iterations=    11 aa    -0.602870       -0.548538         1.50849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50134902     iterations=    13 aa    -0.875563        0.978696       -0.871681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59260012     iterations=    16 aa     0.823501        -1.26882        0.851666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04836807     iterations=     8 aa     0.347027        0.901941        0.995538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04836807     iterations=    17 aa     -2.34311        0.312460       -0.841906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21780749     iterations=    28 aa    -0.699694        0.651306       -0.120143    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.19423493     iterations=    25 aa      2.18839        0.570760       -0.609270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24350267     iterations=     8 aa     -2.57170        -1.49972        -1.52316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50134902     iterations=    12 aa     -1.12355       -0.986759         1.77602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89456541     iterations=    10 aa    -0.767174         2.08690       -0.543632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24350267     iterations=    11 aa    -0.425579        0.881794       -0.547930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04836807     iterations=    15 aa     0.892569        0.296671       -0.638811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19454953     iterations=     8 aa    -0.447072         1.18977        0.953773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21780749     iterations=    14 aa      1.87805         1.98341         1.41003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21780749     iterations=    15 aa    -0.197262E-01     1.07699        -1.58788    
guidesymopt> BEST orientation guidesym value     -22.19423493     for aa      2.188385767        0.5707602257       -0.6092698364     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2035940     RMS=    0.7167532378E-02
guidesymcheck> mean and sd:         0.2838276956        0.2756679218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.2926641815        1.2926641815       -3.2513324859
guidesymcheck> mean and sd:         0.2899484869        0.2895122204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.2623816630        1.6139446179       -3.4924608787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61902 E=    -120.145876530227     steps=   97 RMS= 0.60728E-02 Markov E=    -121.203593973856     t=     3732.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61903 E=    -120.451371467815     steps=   88 RMS= 0.70374E-02 Markov E=    -121.203593973856     t=     3732.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61904 E=    -120.544527840009     steps=  147 RMS= 0.71668E-02 Markov E=    -121.203593973856     t=     3732.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61905 E=    -120.997372900824     steps=   71 RMS= 0.70782E-02 Markov E=    -121.203593973856     t=     3732.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61906 E=    -119.909150547493     steps=   83 RMS= 0.55626E-02 Markov E=    -121.203593973856     t=     3732.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61907 E=    -121.258513898118     steps=  122 RMS= 0.79544E-02 Markov E=    -121.203593973856     t=     3732.7
guidesymopt> initial guidesym value for identity orientation=    -20.43310822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66966625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24087057     iterations=     8 aa     0.707815         2.09040        -1.68681    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35832420     iterations=    17 aa     -3.16901       -0.845445        -1.47486    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44226612     iterations=     9 aa     0.711890        0.559530         2.76012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13508053     iterations=    16 aa      1.06771       -0.857501        -2.58338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13508053     iterations=     9 aa     0.936350        0.339817       -0.777189    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.55172626     iterations=    14 aa    -0.829322       -0.525634       -0.424950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.35832420     iterations=    15 aa     0.451203E-01     1.05890        -1.49654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.35832420     iterations=    13 aa     -2.48969        -1.61168        -1.50069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96338364     iterations=    11 aa      1.15784        0.592082         2.37854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57841883     iterations=    10 aa     -1.28065        -1.08186        -1.42147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96338364     iterations=    13 aa     0.889664       -0.452534        0.703469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13020717     iterations=    14 aa     -2.11837        0.270307        0.835248E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96338364     iterations=     7 aa     0.581645       -0.784299       -0.145157    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96338364     iterations=     9 aa     -1.75872         1.28369        0.255711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13508053     iterations=    18 aa     -1.44914         2.65613        -1.53340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66966625     iterations=    13 aa     -1.45723         2.65846        0.253854    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.35832420     iterations=    14 aa     -1.07437       -0.880491E-01     1.60712    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.55172626     iterations=    13 aa      2.35172       -0.567019        -1.09959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66966625     iterations=    10 aa      2.85547        0.891154       -0.195749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12482551     iterations=     8 aa     0.108847         1.91672         1.41426    
guidesymopt> BEST orientation guidesym value     -21.55172626     for aa    -0.8293215787       -0.5256338757       -0.4249495284     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2585139     RMS=    0.7954420245E-02
guidesymcheck> mean and sd:         0.3623189130        0.3927050289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.5736927676        2.5736927676       -3.6267557595
guidesymcheck> mean and sd:         0.3492542731        0.3037635834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.4287704222        1.4397741523       -3.7896393353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61908 E=    -119.790144298305     steps=  137 RMS= 0.77230E-02 Markov E=    -121.258513898118     t=     3732.8
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61909 E=    -121.221399825131     steps=   69 RMS= 0.78094E-02 Markov E=    -121.258513898118     t=     3732.9
guidesymopt> initial guidesym value for identity orientation=    -20.44618317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57344552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40221105     iterations=     9 aa      1.12447         2.49174        0.254209    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25356758     iterations=    10 aa      2.32777       -0.930545E-01    0.796583    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81086382     iterations=    12 aa    -0.662613         2.09922       -0.492450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27753291     iterations=     8 aa     -2.19038         1.70396        0.653248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95633777     iterations=    10 aa     0.813701        0.529002       -0.347248    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.67341425     iterations=    16 aa     -2.20577         1.81187         1.50029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.25356758     iterations=    14 aa    -0.709334        0.614102        0.125154    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57344552     iterations=    17 aa     -3.19701        0.167408        0.244796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32588639     iterations=    10 aa     0.474843         1.49348         1.60713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95633777     iterations=    21 aa      1.03556        -2.31435         1.25038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25356758     iterations=    18 aa     -1.08406       -0.413586         2.08712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32588639     iterations=    13 aa    -0.712827        -1.85103         1.27662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13753909     iterations=     7 aa     -1.94760       -0.502015        -1.36788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81086382     iterations=    10 aa     -1.96500        0.969139        0.430011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27753291     iterations=    12 aa    -0.725646       -0.118504        -2.54752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81086382     iterations=    12 aa     -1.45402         1.59586        0.215250E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.67341425     iterations=    12 aa      1.25679         1.77681        0.184381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04099404     iterations=     7 aa      1.71144        0.182422       -0.612286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95633777     iterations=    19 aa     0.713985        -2.35645         1.14962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66243849     iterations=    10 aa      2.35070        0.711207       -0.875337    
guidesymopt> BEST orientation guidesym value     -21.67341425     for aa      1.256792601         1.776806140        0.1843810456     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2213998     RMS=    0.7809402673E-02
guidesymcheck> mean and sd:         0.3332743931        0.3065692333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3746842260        1.3746842260       -3.7504648195
guidesymcheck> mean and sd:         0.3455612631        0.3951831546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.5387381607        3.7072456799       -3.6043686287
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61910 E=    -121.218823093285     steps=  104 RMS= 0.75100E-02 Markov E=    -121.221399825131     t=     3733.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61911 E=    -120.806655103983     steps=   73 RMS= 0.75879E-02 Markov E=    -121.218823093285     t=     3733.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61912 E=    -120.408725767947     steps=   72 RMS= 0.70677E-02 Markov E=    -121.218823093285     t=     3733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61913 E=    -120.782029574820     steps=   86 RMS= 0.65622E-02 Markov E=    -121.218823093285     t=     3733.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61914 E=    -120.668276268062     steps=   93 RMS= 0.54771E-02 Markov E=    -121.218823093285     t=     3733.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61915 E=    -119.494625153392     steps=   93 RMS= 0.73550E-02 Markov E=    -121.218823093285     t=     3733.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61916 E=    -121.217205485686     steps=   58 RMS= 0.69442E-02 Markov E=    -121.218823093285     t=     3733.3
guidesymopt> initial guidesym value for identity orientation=    -20.44303164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35833662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47541150     iterations=    12 aa    -0.615449       -0.876684        -1.84357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34642857     iterations=     8 aa     -1.04107         1.46912         1.26887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20665111     iterations=    12 aa    -0.769026         1.32311         1.40027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14571811     iterations=     6 aa    -0.173644        -1.46434        -2.67843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44200539     iterations=    11 aa    -0.882554E-02   -0.672927        -1.53495    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34886523     iterations=    15 aa     0.768673        -1.61573       -0.223947    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.70953745     iterations=     9 aa     -2.53309         1.55010         1.54096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53776865     iterations=     9 aa     0.172724        -2.86858       -0.313011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.35833662     iterations=    13 aa      1.85311        -1.19577        0.234093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11726795     iterations=    17 aa      2.47893        -1.64914        0.644349    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52755654     iterations=     8 aa     -1.30951        -1.04459        -1.45921    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.70953745     iterations=    23 aa     -1.09268        0.429882E-01    -1.53480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.35833662     iterations=     8 aa    -0.915606        0.333033        0.799098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22716125     iterations=    11 aa     0.690806        -2.89892        0.678381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37488370     iterations=     8 aa      1.36322       -0.357540E-01   -0.553599    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55106106     iterations=    10 aa      2.58316         1.53996       -0.126819    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.70953745     iterations=    10 aa    -0.523349       -0.832933        0.380335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52755654     iterations=    12 aa     0.441811E-01    -1.48301        0.439886E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.35833662     iterations=    15 aa     -1.20370        -2.28390        -1.26332    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.35833662     iterations=    15 aa    -0.784664        0.537108        0.335834    
guidesymopt> BEST orientation guidesym value     -21.70953745     for aa     -2.533091835         1.550102430         1.540959412     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2172055     RMS=    0.6944199944E-02
guidesymcheck> mean and sd:         0.3244313113        0.2963144095 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.2520710505        1.2520710505       -3.5979142675
      50        1.3806110203        1.3806110203       -3.7468405994
guidesymcheck> suggest replacing atom       50 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61917 E=     -119.6984381834 steps=   70 RMS= 0.79345E-02                               t=     3733.3
guidesymcheck> suggest replacing atom        2 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61918 E=     -121.2192385212 steps=   63 RMS= 0.76811E-02                               t=     3733.4
guidesymcheck> mean and sd:         0.3386707309        0.3911087662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.5908487561        3.8429198065       -3.6043209491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61919 E=    -120.319099646978     steps=   80 RMS= 0.67128E-02 Markov E=    -121.217205485686     t=     3733.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61920 E=    -119.893626891437     steps=   82 RMS= 0.75881E-02 Markov E=    -121.217205485686     t=     3733.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61921 E=    -120.206319811382     steps=   75 RMS= 0.74594E-02 Markov E=    -121.217205485686     t=     3733.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61922 E=    -119.635755407955     steps=  127 RMS= 0.69695E-02 Markov E=    -121.217205485686     t=     3733.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61923 E=    -121.218601343574     steps=   89 RMS= 0.68847E-02 Markov E=    -121.217205485686     t=     3733.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61924 E=    -120.879722572889     steps=   93 RMS= 0.74152E-02 Markov E=    -121.218601343574     t=     3733.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61925 E=    -120.927941007672     steps=   88 RMS= 0.72920E-02 Markov E=    -121.218601343574     t=     3733.7
guidesymopt> initial guidesym value for identity orientation=    -20.45007787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16571965    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16571965     iterations=    14 aa    -0.986786        0.174237         1.12428    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16571965     iterations=    16 aa     -1.89343        -2.02336        -1.41514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71310325     iterations=    18 aa     -2.32856       -0.984123         1.29865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31680853     iterations=     9 aa    -0.218385        0.505780       -0.408891E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18877036     iterations=     9 aa     0.167453        -1.92239        0.413241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.80316398     iterations=     9 aa     -1.14254        0.518595        -2.21744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16571965     iterations=    17 aa    -0.596730        0.734466       -0.190846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28984245     iterations=    11 aa     0.510530        -1.73239       -0.495117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40695353     iterations=    12 aa     -1.46591        0.417490       -0.629620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36787311     iterations=    14 aa    -0.466654        0.536248        -2.99716    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73751822     iterations=     9 aa     0.220747        0.349033        -2.88284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71310325     iterations=    15 aa     0.543008         2.29921        -1.04019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58098147     iterations=    29 aa     0.146576       -0.159526         2.73426    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.80316398     iterations=    16 aa    -0.585308       -0.789900        0.232171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47538114     iterations=     8 aa     -1.31996       -0.997247        -1.39218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83668990     iterations=     9 aa     0.167347         1.04745         1.09153    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.80316398     iterations=    12 aa     -1.06775       -0.683379E-01    -1.35556    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.80316398     iterations=    10 aa    -0.737475       -0.648123       -0.157393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83668990     iterations=    21 aa    -0.348320         1.14517         1.89753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18877036     iterations=     7 aa      2.12462        -1.03732         1.63078    
guidesymopt> BEST orientation guidesym value     -21.80316398     for aa    -0.7374746415       -0.6481232530       -0.1573930689     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9279410     RMS=    0.7291984834E-02
guidesymcheck> mean and sd:         0.3114458389        0.2895052993 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.4016458724        1.4016458724       -3.7410631801
guidesymcheck> mean and sd:         0.3123456115        0.2909435515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5438085875        1.5531724176       -3.6718017419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61926 E=    -121.101788090731     steps=  123 RMS= 0.75928E-02 Markov E=    -120.927941007672     t=     3733.8
guidesymopt> initial guidesym value for identity orientation=    -20.33475007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72104066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32883722     iterations=    14 aa     -1.14812        -1.37349       -0.642952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45547630     iterations=     9 aa     0.928710        -1.41792        -2.08382    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05364243     iterations=    11 aa      1.58971        -1.51615        0.100587    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05364243     iterations=     8 aa      2.18302         1.65693         1.40008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72104066     iterations=    15 aa    -0.166026        0.233521       -0.342355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71983497     iterations=    15 aa      1.14043        0.551110         2.40454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60929895     iterations=    13 aa    -0.262953         1.86308        -1.92343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22050536     iterations=     6 aa    -0.826753        -2.69342        0.918909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47542963     iterations=    10 aa     0.348122       -0.369550       -0.804634E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47542963     iterations=     8 aa     0.557591       -0.124512E-01     1.46858    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37067807     iterations=    14 aa      2.19942        -1.35577        -1.36286    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37067807     iterations=     8 aa    -0.352848         2.32734         1.02738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05364243     iterations=    24 aa     -2.46590        -1.57429        -1.48114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29003989     iterations=     7 aa    -0.808191        0.810739E-01   -0.147775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38633459     iterations=     7 aa      2.06763       -0.143826        -1.95250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71983497     iterations=    11 aa    -0.783603         2.07674       -0.365895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33470570     iterations=     9 aa     0.895645         1.48844       -0.884813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.05364243     iterations=    24 aa      1.16440        -1.86764       -0.181859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47542963     iterations=     8 aa     0.569147        0.336422E-01     1.62679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22125171     iterations=     9 aa      1.62736        -2.37216        0.902084    
guidesymopt> BEST orientation guidesym value     -21.37067807     for aa      2.199416271        -1.355772584        -1.362862297     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1017881     RMS=    0.7592785917E-02
guidesymcheck> mean and sd:         0.3690093517        0.3132934130 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6696066019        1.6696066019       -3.5959091620
guidesymcheck> mean and sd:         0.3764054225        0.3264834045 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5543974081        1.5913387563       -3.6435604568
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61927 E=    -119.810609048908     steps=   68 RMS= 0.49425E-02 Markov E=    -121.101788090731     t=     3733.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61928 E=    -120.361423544478     steps=   82 RMS= 0.66144E-02 Markov E=    -121.101788090731     t=     3733.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61929 E=    -120.285158584251     steps=  238 RMS= 0.76023E-02 Markov E=    -121.101788090731     t=     3734.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61930 E=    -121.085169524657     steps=   65 RMS= 0.72290E-02 Markov E=    -121.101788090731     t=     3734.1
guidesymopt> initial guidesym value for identity orientation=    -20.36264683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59890597    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06704478     iterations=    13 aa    -0.317345        0.919799       -0.731712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62943144     iterations=    10 aa      1.17566        -1.28899        -1.00752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59890597     iterations=    10 aa     0.976138       -0.952549E-01    -1.06530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06704478     iterations=    27 aa     0.205747        -2.27614       -0.700123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33076414     iterations=     8 aa     0.371402E-01   -0.936479        -1.88436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64671295     iterations=    16 aa     -1.18011        -1.80511        0.234781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66761323     iterations=    13 aa     -1.47190        0.767553E-01   -0.283538    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41945831     iterations=    11 aa     -1.01576         1.22049        -2.90479    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41945831     iterations=    12 aa     -1.10213        0.913021E-02    -1.45103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64671295     iterations=    19 aa      1.13606       -0.693226        -2.38659    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.41945831     iterations=    10 aa    -0.915058       -0.439254       -0.626887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78199851     iterations=    16 aa     -2.27747        0.422052        0.753134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06704478     iterations=    21 aa    -0.349770        0.903354       -0.663322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63958225     iterations=    15 aa     -1.46838       -0.374661        -2.97573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52342834     iterations=     9 aa     0.332398         1.52284         1.75555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72498259     iterations=    17 aa      2.55237        -1.30378        0.117180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78199851     iterations=    35 aa     0.937194         1.45620         3.26107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45429634     iterations=    10 aa     -1.61168       -0.933793       -0.576664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64671295     iterations=    13 aa    -0.173589        -2.25550        0.794639    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38781750     iterations=    15 aa     -1.91456       -0.503474E-01     1.43567    
guidesymopt> BEST orientation guidesym value     -21.41945831     for aa     -1.015763639         1.220489896        -2.904791011     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0851695     RMS=    0.7229025546E-02
guidesymcheck> mean and sd:         0.3727612805        0.3227312213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5464944705        1.5464944705       -3.6534611211
guidesymcheck> mean and sd:         0.3662380802        0.3133469209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6468929980        1.6875728465       -3.7056475666
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61931 E=    -120.699965896927     steps=   76 RMS= 0.64778E-02 Markov E=    -121.085169524657     t=     3734.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61932 E=    -120.571968400295     steps=  126 RMS= 0.74173E-02 Markov E=    -121.085169524657     t=     3734.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61933 E=    -120.948245872115     steps=   75 RMS= 0.67000E-02 Markov E=    -121.085169524657     t=     3734.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61934 E=    -120.850553557922     steps=   79 RMS= 0.68680E-02 Markov E=    -121.085169524657     t=     3734.3
guidesymopt> initial guidesym value for identity orientation=    -20.35222223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78056069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06405633     iterations=    16 aa      1.51075        0.107918E-01    -1.02323    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52443029     iterations=     7 aa      1.05833        -1.04109         2.78956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25010862     iterations=    11 aa     0.551596       -0.569882        -1.23514    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.52443029     iterations=    13 aa     -1.60357         2.12865         1.40484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76380384     iterations=    36 aa    -0.441765        -1.11960        -1.98486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06853764     iterations=     9 aa    -0.887003        -1.68629       -0.374238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40544191     iterations=    13 aa      1.79225       -0.507988       -0.689543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40953694     iterations=     9 aa    -0.716062        -1.38913       -0.541229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61320938     iterations=    10 aa     -2.74535       -0.758566E-01    0.567606    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09509505     iterations=    14 aa     0.949988        -1.98946       -0.333361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09509505     iterations=    17 aa     -1.06152        0.210966E-01     1.48236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78056069     iterations=    10 aa    -0.382649         1.15516         2.03621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06092804     iterations=     6 aa      2.72335        0.590078       -0.791385    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27424242     iterations=    22 aa     -1.30791        -1.25333       -0.244736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78056069     iterations=    19 aa     -2.31894        0.557224        -1.08225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78056069     iterations=     9 aa      1.03198        0.176265        -1.08000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42179635     iterations=     7 aa      1.58978       -0.617289       -0.730259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92967249     iterations=    12 aa     0.859423        -1.71837        0.456058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39523740     iterations=    23 aa      1.10647         1.61112         1.68405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40953694     iterations=     6 aa     -1.82846       -0.444723        -1.81125    
guidesymopt> BEST orientation guidesym value     -21.52443029     for aa     -1.603566952         2.128653062         1.404837732     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8505536     RMS=    0.6867988101E-02
guidesymcheck> mean and sd:         0.3820783517        0.3541813750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5839007152        1.5839007152       -3.5401332989
guidesymcheck> mean and sd:         0.3734393263        0.3339374190 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61935 E=    -120.918220594989     steps=   85 RMS= 0.73604E-02 Markov E=    -120.850553557922     t=     3734.4
guidesymopt> initial guidesym value for identity orientation=    -20.28661247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68048407    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44889147     iterations=     9 aa     0.297459        -1.11987         1.89759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68048407     iterations=    17 aa    -0.334566        -2.20710        0.745448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64157046     iterations=    12 aa     -2.45114        -1.95602       -0.440078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47203723     iterations=    13 aa      2.26514         1.43224        -1.31407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47203723     iterations=     8 aa     0.245007E-01   -0.943088       -0.669480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19848259     iterations=    19 aa     0.604128E-01    -1.54798        0.290824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19848259     iterations=     7 aa      2.01229       -0.533285         2.12855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03569172     iterations=    11 aa      1.57879        -1.02034        -1.93038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68048407     iterations=    19 aa     -2.22477         1.17718        -1.31891    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34846630     iterations=    13 aa     0.856420         1.89725         1.90627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09408521     iterations=    27 aa      2.16484         1.58860         1.38841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19707115     iterations=     9 aa    -0.500787         1.45995         1.64566    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44889147     iterations=    13 aa     -1.12207        0.526631        -2.20573    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00277362     iterations=     8 aa      1.39505        0.446288        -1.76294    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.44889147     iterations=     7 aa      2.22847        0.365043       -0.695462    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44889147     iterations=     9 aa      2.14596        0.602475       -0.575881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68048407     iterations=    11 aa      1.10456       -0.898089        -2.56511    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.44889147     iterations=    11 aa     0.735736         2.08921        0.506514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23425602     iterations=     7 aa     0.112646        -1.33113        -2.38413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29419168     iterations=    18 aa    -0.406790        0.651056        0.481229    
guidesymopt> BEST orientation guidesym value     -21.44889147     for aa      2.228465803        0.3650426313       -0.6954622151     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9182206     RMS=    0.7360375372E-02
guidesymcheck> mean and sd:         0.3674223985        0.3244272342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5314540450        1.5314540450       -3.5521305578
guidesymcheck> mean and sd:         0.3718905305        0.3326335788 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.4137051234        1.4238521353       -3.5352920358
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61936 E=    -119.966169483456     steps=   68 RMS= 0.67078E-02 Markov E=    -120.918220594989     t=     3734.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61937 E=    -120.357284505991     steps=  108 RMS= 0.70140E-02 Markov E=    -120.918220594989     t=     3734.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61938 E=    -119.909377837226     steps=   99 RMS= 0.64814E-02 Markov E=    -120.918220594989     t=     3734.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61939 E=    -119.881497967186     steps=  112 RMS= 0.65442E-02 Markov E=    -120.918220594989     t=     3734.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61940 E=    -120.703798819880     steps=  104 RMS= 0.77231E-02 Markov E=    -120.918220594989     t=     3734.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61941 E=    -120.457951605194     steps=  113 RMS= 0.69015E-02 Markov E=    -120.918220594989     t=     3734.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61942 E=    -120.095023436845     steps=  110 RMS= 0.75151E-02 Markov E=    -120.918220594989     t=     3734.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61943 E=    -120.513350652399     steps=  102 RMS= 0.78381E-02 Markov E=    -120.918220594989     t=     3734.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61944 E=    -120.042525239290     steps=  109 RMS= 0.53527E-02 Markov E=    -120.918220594989     t=     3735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61945 E=    -120.016157985206     steps=  109 RMS= 0.45732E-02 Markov E=    -120.918220594989     t=     3735.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61946 E=    -120.646159541963     steps=   68 RMS= 0.62198E-02 Markov E=    -120.918220594989     t=     3735.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61947 E=    -120.682733314665     steps=   89 RMS= 0.59631E-02 Markov E=    -120.918220594989     t=     3735.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61948 E=    -120.917785570037     steps=   82 RMS= 0.79689E-02 Markov E=    -120.918220594989     t=     3735.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61949 E=    -120.878904129754     steps=   75 RMS= 0.74206E-02 Markov E=    -120.917785570037     t=     3735.2
guidesymopt> initial guidesym value for identity orientation=    -19.98320943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94555845    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.47812171     iterations=    15 aa     0.935601         2.00839        0.435127    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47812171     iterations=    14 aa      1.40711         1.67181        0.139768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.47812171     iterations=    14 aa     -2.89186         1.28388         1.51370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18598488     iterations=    22 aa     -3.18204        0.386663        0.184677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24837837     iterations=    13 aa     -1.15680         1.04766        -1.60941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89370500     iterations=    13 aa     -1.33380        -2.21615        -1.26882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94555845     iterations=    11 aa    -0.934277        -1.98723        0.430454    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47812171     iterations=    13 aa    -0.841585       -0.478112       -0.426328    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89370500     iterations=     8 aa     -1.08284       -0.836775         2.66493    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47812171     iterations=    19 aa     0.142463E-01    -1.07264         1.52927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94555845     iterations=     9 aa     -1.90096        -1.06125       -0.280868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04811504     iterations=    11 aa     -1.35722        0.952218         2.03155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10938232     iterations=     8 aa    -0.776247       -0.156935        0.372308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89370500     iterations=     7 aa      1.05481        -1.94053       -0.270829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23368421     iterations=    20 aa    -0.216143E-01    0.306929        -1.47221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83409330     iterations=     9 aa    -0.454335E-01    -1.62266        -1.58881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28103902     iterations=    15 aa      1.17797         1.20898         1.03016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10938232     iterations=    12 aa    -0.609950       -0.622876         1.49572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94555845     iterations=    20 aa      1.11776       -0.406923        -1.99544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94555845     iterations=    18 aa     -2.31108        0.783112        -1.14566    
guidesymopt> BEST orientation guidesym value     -21.47812171     for aa     -2.891857672         1.283875650         1.513697801     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8789041     RMS=    0.7420590550E-02
guidesymcheck> mean and sd:         0.3606520445        0.3603204396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7701261303        1.7701261303       -3.5648617427
guidesymcheck> mean and sd:         0.3661591896        0.3497726213 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61950 E=    -120.798241523074     steps=   63 RMS= 0.77121E-02 Markov E=    -120.878904129754     t=     3735.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61951 E=    -120.956270688615     steps=  168 RMS= 0.74269E-02 Markov E=    -120.878904129754     t=     3735.4
guidesymopt> initial guidesym value for identity orientation=    -20.21305649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23831610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01402640     iterations=    13 aa     0.593656E-01     2.89142         1.14304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16779217     iterations=     9 aa     0.539858        -2.57596         1.36305    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03170983     iterations=     7 aa     0.187623        -2.12691         2.30342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22391032     iterations=     9 aa     -2.81538       -0.913936        0.470738    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93822394     iterations=    10 aa      1.79827        -1.26091        0.215150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03170983     iterations=    18 aa     -1.43742        0.549033       -0.727067    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93822394     iterations=    12 aa     -1.08162       -0.114439         1.65968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01725531     iterations=    17 aa    -0.355138        0.594627        0.582592    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50891432     iterations=    18 aa     0.822193         2.08180        0.459041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84731291     iterations=     8 aa     0.935355        -1.04068       -0.432038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88979753     iterations=    11 aa    -0.716091        -1.67448        -1.45757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35399349     iterations=    17 aa    -0.241848        0.174013        0.369792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96536738     iterations=    11 aa     0.556630        0.422579         1.12255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02466365     iterations=     6 aa      1.46225       -0.525358        -1.79627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35399349     iterations=    10 aa    -0.163278        0.249099       -0.358571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93822394     iterations=    13 aa    -0.315671        -2.35562       -0.962827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93822394     iterations=    14 aa     0.305961        -2.25920       -0.697372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35399349     iterations=    13 aa    -0.350892       -0.207318         2.66127    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.50891432     iterations=    21 aa     0.337809        -1.09087         1.98912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16779217     iterations=     7 aa     -2.21593        0.196782       -0.548617    
guidesymopt> BEST orientation guidesym value     -21.50891432     for aa     0.8221926074         2.081801369        0.4590407259     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9562707     RMS=    0.7426915861E-02
guidesymcheck> mean and sd:         0.3531221139        0.3341127650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5024580081        1.5024580081       -3.5177726478
guidesymcheck> mean and sd:         0.3682854102        0.3528140080 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61952 E=    -120.718494943690     steps=  107 RMS= 0.79329E-02 Markov E=    -120.956270688615     t=     3735.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61953 E=    -119.914520415923     steps=  152 RMS= 0.73531E-02 Markov E=    -120.956270688615     t=     3735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61954 E=    -119.163891742413     steps=  113 RMS= 0.51947E-02 Markov E=    -120.956270688615     t=     3735.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61955 E=    -119.569022815787     steps=  167 RMS= 0.72686E-02 Markov E=    -120.956270688615     t=     3735.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61956 E=    -120.700021299237     steps=  152 RMS= 0.59643E-02 Markov E=    -120.956270688615     t=     3735.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61957 E=    -120.956676888013     steps=   55 RMS= 0.62292E-02 Markov E=    -120.956270688615     t=     3735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61958 E=    -120.484587721666     steps=   65 RMS= 0.69153E-02 Markov E=    -120.956676888013     t=     3735.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61959 E=    -119.385507149647     steps=  107 RMS= 0.68355E-02 Markov E=    -120.956676888013     t=     3736.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61960 E=    -120.381351685182     steps=   72 RMS= 0.76392E-02 Markov E=    -120.956676888013     t=     3736.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61961 E=    -119.175235598163     steps=  131 RMS= 0.61620E-02 Markov E=    -120.956676888013     t=     3736.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61962 E=    -119.432624071680     steps=   77 RMS= 0.63171E-02 Markov E=    -120.956676888013     t=     3736.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61963 E=    -120.005872138442     steps=   65 RMS= 0.79728E-02 Markov E=    -120.956676888013     t=     3736.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61964 E=    -120.278087520209     steps=   87 RMS= 0.57637E-02 Markov E=    -120.956676888013     t=     3736.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61965 E=    -120.232231976308     steps=   68 RMS= 0.75622E-02 Markov E=    -120.956676888013     t=     3736.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61966 E=    -120.092731392890     steps=  116 RMS= 0.72251E-02 Markov E=    -120.956676888013     t=     3736.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61967 E=    -119.865134285970     steps=   82 RMS= 0.76554E-02 Markov E=    -120.956676888013     t=     3736.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61968 E=    -120.913042810898     steps=   58 RMS= 0.73498E-02 Markov E=    -120.956676888013     t=     3736.4
guidesymopt> initial guidesym value for identity orientation=    -20.11629197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30944623    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.30944623     iterations=     9 aa      1.76518         2.32615         1.49790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37712504     iterations=    16 aa    -0.572101E-02   -0.179951        0.809904    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.57867685     iterations=    10 aa      1.88922        -2.09360        -1.44680    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.57867685     iterations=    12 aa    -0.801821       -0.516803       -0.354874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31942637     iterations=     7 aa      1.54057        0.946088        -1.20992    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.57867685     iterations=    18 aa      2.36171       -0.457751        -1.00877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37712504     iterations=     9 aa      1.45068         2.58800       -0.190252E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.57867685     iterations=    15 aa      2.16633        -1.52486        -1.33460    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.57867685     iterations=    11 aa     0.546984         2.19794        0.619754    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.30944623     iterations=     8 aa      1.11736        0.982174        -2.86311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84097234     iterations=    15 aa     0.488269       -0.850472       -0.413399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19733988     iterations=     8 aa     0.170034         2.62620       -0.243419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.30944623     iterations=    13 aa     0.401617         1.10108        -2.03138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.30944623     iterations=    14 aa    -0.411787        0.882886       -0.612748    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31942637     iterations=    20 aa     -1.35845         1.32054         1.47120    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19733988     iterations=    14 aa    -0.597812       -0.378614        -2.49933    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82930404     iterations=     8 aa     0.871852        -2.37447         1.18924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31942637     iterations=     7 aa     -1.87043       -0.169133        -1.95298    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.30944623     iterations=     8 aa      2.27509       -0.270747        0.750840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.30944623     iterations=     8 aa      2.12265       -0.705031        0.537248    
guidesymopt> BEST orientation guidesym value     -21.57867685     for aa    -0.8018205399       -0.5168033082       -0.3548742970     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9130428     RMS=    0.7349804334E-02
guidesymcheck> mean and sd:         0.3471404304        0.3191983798 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3426384095        0.3106327258 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61969 E=    -120.225183596030     steps=   87 RMS= 0.61654E-02 Markov E=    -120.913042810898     t=     3736.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61970 E=    -120.018439620789     steps=   67 RMS= 0.66227E-02 Markov E=    -120.913042810898     t=     3736.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61971 E=    -120.416323149809     steps=   52 RMS= 0.74749E-02 Markov E=    -120.913042810898     t=     3736.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61972 E=    -120.845883518806     steps=  120 RMS= 0.57389E-02 Markov E=    -120.913042810898     t=     3736.6
guidesymopt> initial guidesym value for identity orientation=    -19.97963795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00162050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86392760     iterations=    17 aa      1.02668         2.42447         1.05466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65474258     iterations=    12 aa     -1.79144         1.24135        0.280121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97927968     iterations=    13 aa    -0.125308        -1.96482         2.16396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22876612     iterations=     8 aa      1.27968         2.69794        0.335325E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65474258     iterations=     7 aa     0.660654       -0.718044        0.434503E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14076389     iterations=     8 aa      1.47628       -0.582191E-01    0.157633E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14076389     iterations=    12 aa     -1.36380        -1.16967         1.12495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62398754     iterations=     9 aa      1.07756       -0.373456        -1.97238    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00162050     iterations=     8 aa    -0.697669        0.635873        0.706765E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00162050     iterations=    10 aa      1.88058        -1.15930        0.251397    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08131582     iterations=     8 aa      2.00107        -1.62597        0.344734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62398754     iterations=     9 aa    -0.367265         1.10735         2.07937    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00162050     iterations=     9 aa     -1.06952       -0.699320         2.44666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19275106     iterations=     8 aa    -0.355166       -0.302975         2.99111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19275106     iterations=    14 aa     0.385922        -2.85401       -0.264259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62398754     iterations=     9 aa     0.998273        0.117970        -1.16113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87970223     iterations=     9 aa     -1.96954       -0.989248         2.02375    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39201551     iterations=     8 aa    -0.912536       -0.343079       -0.725418    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39201551     iterations=    13 aa     -1.34522         2.26045         1.32370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62398754     iterations=     9 aa      1.07555       -0.308593        -1.87657    
guidesymopt> BEST orientation guidesym value     -21.39201551     for aa     -1.345215853         2.260453854         1.323700618     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8458835     RMS=    0.5738911767E-02
guidesymcheck> mean and sd:         0.3734275307        0.3698355430 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.4861357580        1.4861357580       -3.9389830827
      20        1.5356866185        1.5356866185       -2.8986211210
guidesymcheck> suggest replacing atom       20 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61973 E=     -121.1968800430 steps=  117 RMS= 0.67548E-02                               t=     3736.7
guidesymcheck> suggest replacing atom       50 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      61974 E=     -120.7448641076 steps=   64 RMS= 0.63857E-02                               t=     3736.8
guidesymcheck> mean and sd:         0.3570217303        0.3344695475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.8458835     to     -121.1968800    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61975 E=    -120.070031963887     steps=  104 RMS= 0.76125E-02 Markov E=    -121.196880042981     t=     3736.8
guidesymopt> initial guidesym value for identity orientation=    -19.97121400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10162189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36813420     iterations=    11 aa     0.835499        -2.32693        0.928114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36813420     iterations=    10 aa     -1.36079        -1.82032       -0.473803E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76434203     iterations=    14 aa      2.35983        0.547915        0.949525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43705026     iterations=     8 aa     0.731630       -0.675160        0.163567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43705026     iterations=    15 aa      1.15062        0.787367         2.54566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10698010     iterations=     5 aa    -0.360544E-01    0.291823        -1.02233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43705026     iterations=    11 aa     -2.34268       -0.255318         1.03498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76434203     iterations=    15 aa    -0.198866        -2.43043       -0.981144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60630736     iterations=    11 aa     0.176571        -2.32753         1.03308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04620131     iterations=    18 aa     0.555968        0.478812        -2.23003    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10162189     iterations=    24 aa      1.56285         1.53896       -0.588371E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76434203     iterations=    10 aa      2.03519       -0.942119        0.284232    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60630736     iterations=    13 aa     -1.61300        -1.39291       -0.771887E-02
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10162189     iterations=    11 aa      1.61562         1.48399       -0.449776E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43705026     iterations=    10 aa     0.448494         2.30660        -1.02080    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10162189     iterations=    12 aa      1.50498         1.59590        0.357735E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43705026     iterations=    17 aa     -1.86224         1.10891        0.344706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60630736     iterations=    13 aa     -1.65011        -1.34914       -0.394507E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75512498     iterations=     9 aa     0.369388E-01     2.20313        -1.45444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82308177     iterations=    10 aa     0.404862        -1.92033        0.459666    
guidesymopt> BEST orientation guidesym value     -21.10162189     for aa      1.504984161         1.595900671        0.3577353849E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1968800     RMS=    0.7612503008E-02
guidesymcheck> mean and sd:         0.3626478641        0.3108814554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3826562865        0.3507655933 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61976 E=    -120.839840790421     steps=  146 RMS= 0.67914E-02 Markov E=    -121.196880042981     t=     3736.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61977 E=    -119.542692185358     steps=  145 RMS= 0.65971E-02 Markov E=    -121.196880042981     t=     3737.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61978 E=    -119.951731859234     steps=   86 RMS= 0.63397E-02 Markov E=    -121.196880042981     t=     3737.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61979 E=    -120.893984506364     steps=   99 RMS= 0.75046E-02 Markov E=    -121.196880042981     t=     3737.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61980 E=    -119.807177868986     steps=   87 RMS= 0.71397E-02 Markov E=    -121.196880042981     t=     3737.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61981 E=    -119.053110674201     steps=   87 RMS= 0.71481E-02 Markov E=    -121.196880042981     t=     3737.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61982 E=    -120.740589102612     steps=  107 RMS= 0.78512E-02 Markov E=    -121.196880042981     t=     3737.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61983 E=    -119.306277153717     steps=  137 RMS= 0.63530E-02 Markov E=    -121.196880042981     t=     3737.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61984 E=    -120.060273994757     steps=   94 RMS= 0.65927E-02 Markov E=    -121.196880042981     t=     3737.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61985 E=    -120.229306721394     steps=  107 RMS= 0.60906E-02 Markov E=    -121.196880042981     t=     3737.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61986 E=    -121.374350299982     steps=  114 RMS= 0.66870E-02 Markov E=    -121.196880042981     t=     3737.5
guidesymopt> initial guidesym value for identity orientation=    -20.11674924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79487475    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36893798     iterations=    14 aa     -1.02487        0.887898        -2.63976    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36893798     iterations=    12 aa     -1.02140         2.33766         1.22634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24085027     iterations=     9 aa    -0.445360       -0.137796E-01     1.07154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83162036     iterations=     9 aa     0.214277E-01    -1.07170        -1.37628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23840598     iterations=    34 aa     -1.75371       -0.637418        -1.67023    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39546018     iterations=    12 aa     -1.86587       -0.295474       -0.316553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10772105     iterations=    12 aa      1.35956        -1.33339        -1.31107    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36893798     iterations=    10 aa     -1.06130        0.125495        -1.60702    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36893798     iterations=    11 aa    -0.728995         2.37605         1.13768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95634144     iterations=     9 aa      2.06140        0.220554        -2.46984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67421366     iterations=    11 aa     -2.21963         1.05523        -1.27293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67421366     iterations=     8 aa     -1.36856        -1.62521        0.158984    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.36893798     iterations=    19 aa      2.31548        0.786256E-01   -0.785649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58234179     iterations=     8 aa      1.66871         1.15077       -0.356880    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36893798     iterations=    29 aa     -1.08344        0.418587        -2.05270    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36893798     iterations=    18 aa      2.11250        0.735895       -0.470476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00996898     iterations=     8 aa      1.56890        -1.54865         1.43094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80531248     iterations=     9 aa    -0.787763        0.598514       -0.426847E-03
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07838770     iterations=     6 aa     -1.49843        0.117419         2.32325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20862293     iterations=     8 aa     0.108495        0.833158E-01    -2.43233    
guidesymopt> BEST orientation guidesym value     -21.36893798     for aa    -0.7289947208         2.376051654         1.137678416     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3743503     RMS=    0.6687003286E-02
guidesymcheck> mean and sd:         0.3606881585        0.3050824712 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3658430906        0.3187802223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3621488179        1.8159855078       -3.6212336080
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61987 E=    -120.394871352052     steps=   63 RMS= 0.57532E-02 Markov E=    -121.374350299982     t=     3737.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61988 E=    -121.083280142449     steps=   81 RMS= 0.67345E-02 Markov E=    -121.374350299982     t=     3737.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61989 E=    -120.072773150050     steps=   68 RMS= 0.79543E-02 Markov E=    -121.374350299982     t=     3737.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61990 E=    -121.750388507387     steps=  106 RMS= 0.75676E-02 Markov E=    -121.374350299982     t=     3737.7
guidesymopt> initial guidesym value for identity orientation=    -20.05561075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77407288    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64058085     iterations=     8 aa     -1.32294        -1.84889       -0.667563E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00594822     iterations=    10 aa     -1.15074        -1.37136        -1.48057    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78819300     iterations=    13 aa    -0.115357         1.08561        -1.49669    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78819300     iterations=     8 aa     -1.07514       -0.201901         1.51025    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38010431     iterations=    11 aa     0.702541         1.47665        -2.05202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97813112     iterations=     9 aa      2.34737       -0.623385       -0.290750    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78819300     iterations=    11 aa    -0.660431        0.733242       -0.356501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16222847     iterations=     6 aa     -1.68516       -0.159860        0.728624E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87412359     iterations=    10 aa     -1.87984         1.86343       -0.638764    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04750688     iterations=     9 aa     0.107643         2.30917        0.804091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77407288     iterations=     9 aa      1.13501        0.826526         2.54758    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04750688     iterations=    13 aa    -0.597197       -0.747303        0.202627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77407288     iterations=    17 aa    -0.111481         2.25665       -0.807104    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04750688     iterations=    12 aa    -0.993905       -0.185394        -1.10736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78819300     iterations=    10 aa      1.67966         2.19365         1.47545    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04750688     iterations=    11 aa    -0.392921         2.36390         1.00744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54506385     iterations=    10 aa     0.132743         1.08994         1.32485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17761892     iterations=    12 aa      1.23199       -0.992036        -1.67486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54506385     iterations=    15 aa    -0.571988         1.19661         2.31035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87412359     iterations=    11 aa     -1.17585        -2.46927        0.782184    
guidesymopt> BEST orientation guidesym value     -21.04750688     for aa    -0.9939048549       -0.1853943996        -1.107363692     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7503885     RMS=    0.7567575312E-02
guidesymcheck> mean and sd:         0.4039006155        0.2937178108 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3516567665        1.3516567665       -3.3318705373
guidesymcheck> mean and sd:         0.3860920665        0.2851836780 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.3062452069        1.5109390957       -3.4220965942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61991 E=    -121.558055377702     steps=   64 RMS= 0.56836E-02 Markov E=    -121.750388507387     t=     3737.8
guidesymopt> initial guidesym value for identity orientation=    -20.17841067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25207393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18341687     iterations=    11 aa     0.157566        0.304583        -2.13529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99903201     iterations=    10 aa      1.65930       -0.628168         1.43466    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79088142     iterations=    15 aa    -0.869204        0.443931        0.393608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53354693     iterations=    24 aa      1.12111        0.128957       -0.840249    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19593940     iterations=     7 aa     -1.84619       -0.647390       -0.708451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70075760     iterations=    17 aa     -1.60541         1.59782       -0.585692E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53354693     iterations=    14 aa      1.17614       -0.239231        -1.39648    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19593940     iterations=     7 aa     -2.07630         1.15143        -1.67786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18508785     iterations=    13 aa    -0.830713       -0.242026         2.76403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70075760     iterations=    19 aa      1.75892         2.14834        -1.29588    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.31761209     iterations=     9 aa      2.25520        -1.21174        -1.19303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53354693     iterations=    14 aa     -2.10987        0.852303        -1.13717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14502175     iterations=    11 aa      1.82185       -0.578211       -0.482568E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55151302     iterations=    10 aa     0.624295        -1.76901       -0.623633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53354693     iterations=    20 aa    -0.321807         3.17911        -1.71795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70075760     iterations=    19 aa    -0.665524        -1.00339        -2.52185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70075760     iterations=    11 aa    -0.462116         2.29776       -0.615545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19593940     iterations=     8 aa      1.34160        0.180076        -1.25131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34411561     iterations=     8 aa     0.201594        -1.45600        0.453413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79088142     iterations=    20 aa     0.539115        -2.20284       -0.717371    
guidesymopt> BEST orientation guidesym value     -21.31761209     for aa      2.255196125        -1.211736279        -1.193029741     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5580554     RMS=    0.5683561096E-02
guidesymcheck> mean and sd:         0.3784965028        0.3257138016 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3583170464        0.2848249963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.2743666375        1.9019065404       -3.8064385511
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61992 E=    -118.514706737765     steps=   87 RMS= 0.75934E-02 Markov E=    -121.558055377702     t=     3737.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61993 E=    -121.558379018087     steps=   64 RMS= 0.48293E-02 Markov E=    -121.558055377702     t=     3737.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61994 E=    -120.856834353680     steps=   77 RMS= 0.66929E-02 Markov E=    -121.558379018087     t=     3738.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61995 E=    -121.744964750403     steps=   73 RMS= 0.73891E-02 Markov E=    -121.558379018087     t=     3738.0
guidesymopt> initial guidesym value for identity orientation=    -19.90770626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30312982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78597784     iterations=    12 aa     0.562567       -0.616195       -0.102484    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30312982     iterations=    19 aa     -1.05974        0.305404        -1.87129    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.30312982     iterations=    12 aa    -0.538223       -0.769280        0.405263    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30312982     iterations=    16 aa     0.129474        -1.06935         1.74215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03009906     iterations=    12 aa      1.07607        -1.04216        -1.38266    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99085208     iterations=    13 aa    -0.682928         3.01729        0.157725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78597784     iterations=    14 aa     -2.40222        -1.06668         1.08275    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30312982     iterations=    18 aa      1.61062         1.51296        0.140309E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73836057     iterations=    20 aa    -0.421729        -2.26175        0.351373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95823340     iterations=     9 aa      1.16243        -1.67955       -0.857622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81200851     iterations=     8 aa    -0.341928        0.447241        -3.02454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78597784     iterations=    20 aa     -1.31749        -2.86541         1.31449    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30312982     iterations=    12 aa      1.70676         1.40454       -0.588257E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01568030     iterations=     9 aa      1.04669         1.35478         1.52649    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30312982     iterations=    16 aa     -1.05802        0.274520        -1.82369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73836057     iterations=    16 aa     0.461633        0.732749       -0.768967E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55767251     iterations=    15 aa      1.14576       -0.466219        -1.88920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19980435     iterations=     8 aa     -1.69729        -2.44089       -0.496804    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70664106     iterations=    11 aa    -0.640551        0.783350       -0.274019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21895318     iterations=     8 aa     -1.09581        -1.08104        -1.12815    
guidesymopt> BEST orientation guidesym value     -21.30312982     for aa      1.610623702         1.512957366        0.1403088161E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7449648     RMS=    0.7389058675E-02
guidesymcheck> mean and sd:         0.3478495863        0.2740792220 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3489773291        0.2810755582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.1944627792        1.9467145944       -3.2816475821
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61996 E=    -119.907850709984     steps=  104 RMS= 0.70918E-02 Markov E=    -121.744964750403     t=     3738.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61997 E=    -121.103691753628     steps=   68 RMS= 0.70393E-02 Markov E=    -121.744964750403     t=     3738.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61998 E=    -121.518911665285     steps=   76 RMS= 0.64603E-02 Markov E=    -121.744964750403     t=     3738.2
guidesymopt> initial guidesym value for identity orientation=    -19.98286274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74897644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18385897     iterations=    19 aa     -1.55031        0.674448       -0.561006    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74897644     iterations=    18 aa    -0.371962        -2.18509        0.873282    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26859401     iterations=     8 aa      2.36964       -0.338637       -0.941832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74897644     iterations=    21 aa     -1.95266       -0.784930       -0.335013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20815340     iterations=    15 aa     0.788280        -1.35899        -2.25562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11022495     iterations=     9 aa    -0.155963       -0.279309E-01     2.45985    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26859401     iterations=    11 aa      1.95399         1.06068       -0.285005    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26859401     iterations=    14 aa    -0.165419       -0.983842         1.19806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59823774     iterations=    12 aa     0.515702         1.06900        -1.95774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66818206     iterations=    13 aa    -0.202169        -1.07296        -1.71702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59823774     iterations=    11 aa     -1.15676       -0.934609E-01     1.84452    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26859401     iterations=    17 aa      1.45963         1.66003        0.105468    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05036538     iterations=     7 aa     -1.77472        0.312717        0.472660    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26859401     iterations=    14 aa      1.61272         1.50879       -0.284582E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26859401     iterations=    19 aa     0.919667         2.04616        0.433438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59823774     iterations=    14 aa      1.37178        -1.66719        0.637325E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18385897     iterations=    13 aa     -1.16448         1.40371        -1.24124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74897644     iterations=    17 aa      1.13838       -0.679034        -2.11898    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25166413     iterations=    13 aa      1.52065       -0.841988         1.76284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54510455     iterations=     8 aa     -1.10036       -0.591321         2.22036    
guidesymopt> BEST orientation guidesym value     -21.26859401     for aa    -0.1654194807       -0.9838420201         1.198063795     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5189117     RMS=    0.6460315678E-02
guidesymcheck> mean and sd:         0.3381577128        0.2787092559 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3578264957        0.3151697105 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      61999 E=    -121.517085712133     steps=   61 RMS= 0.50350E-02 Markov E=    -121.518911665285     t=     3738.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62000 E=    -120.860114201907     steps=  103 RMS= 0.78580E-02 Markov E=    -121.517085712133     t=     3738.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62001 E=    -121.300963937316     steps=   61 RMS= 0.62012E-02 Markov E=    -121.517085712133     t=     3738.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62002 E=    -120.601460297848     steps=  104 RMS= 0.73405E-02 Markov E=    -121.517085712133     t=     3738.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62003 E=    -120.365996931868     steps=   73 RMS= 0.37728E-02 Markov E=    -121.517085712133     t=     3738.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62004 E=    -121.458891118643     steps=   90 RMS= 0.79394E-02 Markov E=    -121.517085712133     t=     3738.5
guidesymopt> initial guidesym value for identity orientation=    -19.95408421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00023376    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87271603     iterations=    16 aa    -0.285499        0.928823       -0.560575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09767734     iterations=    15 aa      2.73623         1.33534        0.546287    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73944347     iterations=     9 aa     -2.34366       -0.324972         1.05630    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40861742     iterations=    12 aa     0.134629E-01    -1.04297         1.53556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08645055     iterations=     7 aa     -2.81627         1.41733        0.312156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73944347     iterations=    15 aa    -0.541245         2.13522       -0.568621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00023376     iterations=     6 aa      2.20277         1.03924        0.447986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91140945     iterations=     9 aa    -0.297398E-01    0.613759         2.85601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22268535     iterations=     7 aa     0.828441        -1.58964        -1.43619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08645055     iterations=    12 aa     -3.23150        0.146505        0.274629    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73944347     iterations=    14 aa     -2.22381        0.348080        0.760958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87271603     iterations=    10 aa     0.691426        -2.09054       -0.319193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22268535     iterations=     9 aa      1.55061        0.501651        0.707548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23020906     iterations=    16 aa     -1.60176       -0.667976        -1.59749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73944347     iterations=    12 aa     -2.22928        -1.35023         1.38749    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95019381     iterations=    11 aa    -0.530729       -0.360898        -1.24497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87790350     iterations=    11 aa     0.531318        0.277389        0.953992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87271603     iterations=    14 aa     -1.94650        -1.82887        -1.37070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73944347     iterations=     9 aa     0.870544       -0.509782        0.544426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73944347     iterations=     9 aa     -2.18493        -1.49322         1.42233    
guidesymopt> BEST orientation guidesym value     -21.40861742     for aa     0.1346285646E-01    -1.042973406         1.535559722     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4588911     RMS=    0.7939449747E-02
guidesymcheck> mean and sd:         0.3410730087        0.3049914554 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3328949058        0.2860177435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62005 E=    -120.639491619761     steps=  123 RMS= 0.72557E-02 Markov E=    -121.458891118643     t=     3738.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62006 E=    -120.038200897619     steps=   81 RMS= 0.48533E-02 Markov E=    -121.458891118643     t=     3738.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62007 E=    -119.849061195947     steps=   89 RMS= 0.78977E-02 Markov E=    -121.458891118643     t=     3738.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62008 E=    -121.283702337275     steps=  106 RMS= 0.70725E-02 Markov E=    -121.458891118643     t=     3738.8
guidesymopt> initial guidesym value for identity orientation=    -20.04870321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98930133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40055245     iterations=    11 aa    -0.211338         2.57419       -0.976385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59827958     iterations=    12 aa    -0.101569        -1.44992        0.205201E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18187466     iterations=     9 aa     -1.15054         2.45129       -0.141795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28366966     iterations=    11 aa    -0.588180         2.09102        0.386223    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98930133     iterations=     8 aa      1.11191        0.936333E-02    -1.24654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92597144     iterations=     9 aa    -0.519668        -1.14353        -2.19127    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48781754     iterations=    12 aa     0.537082        -1.09044         2.30520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59594917     iterations=    11 aa     -1.33748         2.90875       -0.327153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59594917     iterations=     7 aa     0.103394        0.194929        0.581033    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15751409     iterations=     9 aa      1.45469        0.416880         1.31788    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05047740     iterations=    14 aa    -0.996143        0.242874         1.07797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98930133     iterations=    20 aa    -0.567207         1.23406         2.30842    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.48781754     iterations=    18 aa    -0.967013         1.04169        -2.82205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98930133     iterations=    14 aa      1.00551        0.324146       -0.701059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32098275     iterations=    11 aa      2.05358         2.43023        0.520578    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.48781754     iterations=    10 aa      2.25759        0.374601       -0.645042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24422795     iterations=    15 aa    -0.428796         2.23445        -1.99915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98930133     iterations=    16 aa      1.09589        -2.28856         1.39470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23379592     iterations=     8 aa     -1.37788        0.534663       -0.891450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40055245     iterations=     7 aa     0.552922       -0.629277       -0.817113    
guidesymopt> BEST orientation guidesym value     -21.48781754     for aa      2.257588394        0.3746013650       -0.6450421978     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2837023     RMS=    0.7072461548E-02
guidesymcheck> mean and sd:         0.3770117248        0.4239406149 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.5890713859        2.5890713859       -3.8308705851
guidesymcheck> mean and sd:         0.3731747481        0.3794914533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7784944397        4.3675658256       -3.8308705851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62009 E=    -119.943799065370     steps=  119 RMS= 0.69295E-02 Markov E=    -121.283702337275     t=     3738.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62010 E=    -120.549847276325     steps=   90 RMS= 0.69967E-02 Markov E=    -121.283702337275     t=     3738.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62011 E=    -119.534085529052     steps=  111 RMS= 0.50161E-02 Markov E=    -121.283702337275     t=     3739.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62012 E=    -121.284121734051     steps=   67 RMS= 0.70024E-02 Markov E=    -121.283702337275     t=     3739.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62013 E=    -121.282922193078     steps=   64 RMS= 0.58146E-02 Markov E=    -121.284121734051     t=     3739.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62014 E=    -121.283201512838     steps=   80 RMS= 0.64988E-02 Markov E=    -121.282922193078     t=     3739.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62015 E=    -120.282772891285     steps=   94 RMS= 0.75047E-02 Markov E=    -121.283201512838     t=     3739.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62016 E=    -119.856734156279     steps=   72 RMS= 0.73127E-02 Markov E=    -121.283201512838     t=     3739.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62017 E=    -120.633986444211     steps=  120 RMS= 0.79927E-02 Markov E=    -121.283201512838     t=     3739.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62018 E=    -120.849982454797     steps=   71 RMS= 0.60574E-02 Markov E=    -121.283201512838     t=     3739.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62019 E=    -121.282000690579     steps=   80 RMS= 0.71526E-02 Markov E=    -121.283201512838     t=     3739.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62020 E=    -121.281652474340     steps=  126 RMS= 0.74936E-02 Markov E=    -121.282000690579     t=     3739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62021 E=    -121.283698373614     steps=   58 RMS= 0.55593E-02 Markov E=    -121.281652474340     t=     3739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62022 E=    -120.051842330358     steps=   86 RMS= 0.59502E-02 Markov E=    -121.283698373614     t=     3739.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62023 E=    -121.592599424794     steps=  108 RMS= 0.42837E-02 Markov E=    -121.283698373614     t=     3739.6
guidesymopt> initial guidesym value for identity orientation=    -20.08952061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05596894    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46810426     iterations=    15 aa      1.58204       -0.981070        -1.09820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25582113     iterations=    12 aa     0.793900       -0.268461        -1.88578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89801228     iterations=     7 aa      1.34889        -2.22747         1.48617    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30170984     iterations=     8 aa      2.70220        -1.60533        0.336691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05596894     iterations=    10 aa     -1.05418       -0.584216         2.40285    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30209625     iterations=     7 aa    -0.309795        0.191541E-01    -2.07786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89801228     iterations=    13 aa    -0.553076         1.25520         2.29034    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22373220     iterations=     8 aa    -0.228346        -3.02458        0.708398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43349670     iterations=    11 aa    -0.847632         1.56076        0.887786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93066647     iterations=     8 aa     -2.17507        0.496918        0.636864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53051739     iterations=    14 aa      1.04045        -2.64782       -0.969590    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.67672837     iterations=    15 aa     0.524085E-02    -1.04046         1.48447    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.67672837     iterations=     9 aa     -2.04570         1.96115         1.43441    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.67672837     iterations=    13 aa    -0.308948         2.38463        0.977445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93066647     iterations=     8 aa     0.283860         2.33295       -0.989211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05596894     iterations=    20 aa    -0.391228        0.831411       -0.592963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15067034     iterations=    13 aa     0.452151       -0.624465        -2.02071    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34241532     iterations=    12 aa    -0.742383        -1.55141        0.725379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70867409     iterations=    14 aa     0.937370       -0.321286        0.276182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93066647     iterations=    12 aa     -1.83238         1.16203        0.255604    
guidesymopt> BEST orientation guidesym value     -21.67672837     for aa    -0.3089484686         2.384625698        0.9774453243     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5925994     RMS=    0.4283733580E-02
guidesymcheck> mean and sd:         0.3471626613        0.2954669498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.2753871497        1.2753871497       -3.0826408062
guidesymcheck> mean and sd:         0.3478660022        0.2949283235 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.2884379167        2.0410007151       -3.5514206859
      19        1.2977843680        1.8073773136       -3.8280322778
guidesymcheck> suggest replacing atom       19 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62024 E=     -120.1635737897 steps=   69 RMS= 0.57684E-02                               t=     3739.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62025 E=     -119.7310113018 steps=   81 RMS= 0.66757E-02                               t=     3739.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62026 E=    -119.759439722378     steps=  120 RMS= 0.69353E-02 Markov E=    -121.592599424794     t=     3739.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62027 E=    -121.374956423155     steps=  104 RMS= 0.56330E-02 Markov E=    -121.592599424794     t=     3739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62028 E=    -121.592573929403     steps=   59 RMS= 0.51476E-02 Markov E=    -121.592599424794     t=     3739.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62029 E=    -120.431636835878     steps=  113 RMS= 0.53189E-02 Markov E=    -121.592573929403     t=     3740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62030 E=    -121.296056723478     steps=   88 RMS= 0.63475E-02 Markov E=    -121.592573929403     t=     3740.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62031 E=    -121.399199607635     steps=   68 RMS= 0.60573E-02 Markov E=    -121.592573929403     t=     3740.1
guidesymopt> initial guidesym value for identity orientation=    -20.21153428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62922740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72039884     iterations=    18 aa     0.471815        0.985656        0.823691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88975102     iterations=    12 aa     -2.33122        0.233065        0.747381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72039884     iterations=    10 aa     0.283747         1.09347         1.16770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39756086     iterations=    11 aa    -0.573943       -0.373221        0.818928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34936156     iterations=     8 aa      1.54804         1.21030        0.688564    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.62922740     iterations=    12 aa    -0.401477         2.39230         1.00395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31119090     iterations=     9 aa     0.571898        -1.93942        0.203642    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11445508     iterations=    13 aa      1.95265         2.20605       -0.597400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30321956     iterations=     9 aa      2.67684         1.23461       -0.192454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72039884     iterations=    12 aa    -0.694561E-01     1.22116         1.71332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72039884     iterations=    12 aa    -0.626974        -2.07743        0.726539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80088605     iterations=    10 aa    -0.796750        0.456287        0.444720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23764830     iterations=    10 aa     -2.65046       -0.295718        0.453360E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.62922740     iterations=    25 aa     -1.40048         2.24779         1.30177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40973915     iterations=    10 aa     -2.14806        0.420251        -1.47664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32489501     iterations=    17 aa      1.43343        -1.33167        -1.32167    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31119090     iterations=    12 aa    -0.890188        0.823900         1.23527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31119090     iterations=    14 aa     -1.14900        0.605120         1.68601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88975102     iterations=    19 aa     0.134246       -0.961176        -1.15662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72039884     iterations=    10 aa    -0.271744        -2.21023        0.916140    
guidesymopt> BEST orientation guidesym value     -21.62922740     for aa    -0.4014774020         2.392298057         1.003953079     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3991996     RMS=    0.6057257380E-02
guidesymcheck> mean and sd:         0.3563887718        0.3468983557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0186737113        2.0186737113       -3.8251511350
guidesymcheck> mean and sd:         0.3662539585        0.3559919511 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6270068197        3.6456805310       -3.8251511350
      25        1.6839882021        2.1334089995       -2.9578779916
guidesymcheck> suggest replacing atom       25 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62032 E=     -120.6307449009 steps=   74 RMS= 0.69117E-02                               t=     3740.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62033 E=     -120.4849476636 steps=   65 RMS= 0.72634E-02                               t=     3740.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62034 E=    -119.631341435519     steps=   82 RMS= 0.64831E-02 Markov E=    -121.399199607635     t=     3740.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62035 E=    -120.247039708344     steps=   67 RMS= 0.55971E-02 Markov E=    -121.399199607635     t=     3740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62036 E=    -120.802663165781     steps=   75 RMS= 0.69299E-02 Markov E=    -121.399199607635     t=     3740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62037 E=    -120.688133526992     steps=   92 RMS= 0.63037E-02 Markov E=    -121.399199607635     t=     3740.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62038 E=    -121.338848339952     steps=   75 RMS= 0.78337E-02 Markov E=    -121.399199607635     t=     3740.4
guidesymopt> initial guidesym value for identity orientation=    -20.27886598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44834412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42405986     iterations=     8 aa     0.963510       -0.341686       -0.772881E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44834412     iterations=     6 aa      2.18515        -1.45825       -0.663171    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58028174     iterations=     8 aa    -0.364945       -0.934415E-01     2.42066    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61346508     iterations=    11 aa    -0.915151        0.548462        0.424900    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43714797     iterations=    11 aa     -1.03850        0.783215        -2.56789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.15599709     iterations=    10 aa     -1.97034         1.12495        0.321270    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43714797     iterations=    14 aa      2.30093        -1.16389        -1.22433    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43714797     iterations=    12 aa     -1.06842        0.546420        -2.27294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70533262     iterations=     8 aa     -2.34707        0.156449       -0.931877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40246099     iterations=     9 aa     0.147295E-01     1.12407       -0.301056    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44229520     iterations=     9 aa     -2.72751        -1.12841       -0.137734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05139141     iterations=     9 aa     0.277292         1.52866       -0.905612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20919264     iterations=     8 aa     -1.53969        0.721174E-02    0.478651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70533262     iterations=    11 aa     -1.11823        0.992267         2.86204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20641106     iterations=     8 aa     0.285433        0.718566         2.11973    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43714797     iterations=    12 aa    -0.557983E-01    -1.01162         1.36088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53589295     iterations=    11 aa     0.244773        -1.44200        0.447534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37918734     iterations=    10 aa      2.82861        0.929820       -0.187143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40226865     iterations=    14 aa    -0.633172         1.36997         1.72092    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.43714797     iterations=    11 aa     0.912583         2.05018        0.411432    
guidesymopt> BEST orientation guidesym value     -21.43714797     for aa    -0.5579830858E-01    -1.011619584         1.360881258     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3388483     RMS=    0.7833682285E-02
guidesymcheck> mean and sd:         0.4110030758        0.3978515795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.7385148017        1.7385148017       -3.0174717684
      19        1.8056746705        1.8056746705       -3.7890306477
guidesymcheck> suggest replacing atom       19 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62039 E=     -120.1570516397 steps=   53 RMS= 0.79467E-02                               t=     3740.5
guidesymcheck> suggest replacing atom       25 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62040 E=     -120.6885291774 steps=   55 RMS= 0.74464E-02                               t=     3740.5
guidesymcheck> mean and sd:         0.3948188324        0.3646305520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8912752678        3.6969499383       -3.6463785581
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62041 E=    -119.249443315261     steps=   78 RMS= 0.70854E-02 Markov E=    -121.338848339952     t=     3740.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62042 E=    -120.445121513346     steps=   88 RMS= 0.74583E-02 Markov E=    -121.338848339952     t=     3740.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62043 E=    -121.398699737600     steps=   66 RMS= 0.62021E-02 Markov E=    -121.338848339952     t=     3740.6
guidesymopt> initial guidesym value for identity orientation=    -20.27339931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38913373    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43838529     iterations=    12 aa    -0.323645       -0.908624        0.858302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51086988     iterations=    13 aa    -0.858617        -1.21795       -0.813750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58859742     iterations=    12 aa      2.22978        0.145459         1.03659    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.05355426     iterations=    11 aa      1.27492         2.28046        -1.20924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63093766     iterations=    10 aa     0.773701        -2.15968       -0.572149    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43838529     iterations=    13 aa    -0.987553         2.35154         1.19792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05355426     iterations=     9 aa     0.877544       -0.321688        0.860553    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19325757     iterations=    10 aa     -2.54454        0.431112E-01   -0.629621E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14964977     iterations=    12 aa     -1.39665       -0.723476        -2.11338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63093766     iterations=    13 aa      1.68373        -1.46247       -0.242559E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.43838529     iterations=     9 aa    -0.258265E-01    -1.02723         1.43811    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51086988     iterations=    12 aa    -0.806155         1.58863        0.861487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41416252     iterations=     6 aa      2.89556        0.738179       -0.193066    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19325757     iterations=    13 aa    -0.182827        -2.92792        0.896960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05355426     iterations=    18 aa     0.535439       -0.730402       -0.230392    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43838529     iterations=     9 aa      1.83071         1.24767       -0.184380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33978961     iterations=     8 aa     0.887753        -1.84037        0.379417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33440335     iterations=     8 aa     -1.24178        0.934075E-01   -0.403814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05355426     iterations=    12 aa     -1.28390         1.83910       -0.159256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05355426     iterations=    11 aa    -0.320493        -1.03453        -1.94371    
guidesymopt> BEST orientation guidesym value     -21.43838529     for aa      1.830706756         1.247671345       -0.1843803245     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3986997     RMS=    0.6202135462E-02
guidesymcheck> mean and sd:         0.3874930478        0.3687416595 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0490508979        2.0490508979       -3.8244888232
guidesymcheck> mean and sd:         0.3945983840        0.3727613751 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.5685593246        3.6176102225       -3.8244888232
      25        1.7353568971        2.2174514605       -2.9581135109
guidesymcheck> suggest replacing atom       25 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62044 E=     -120.6325175380 steps=   62 RMS= 0.74953E-02                               t=     3740.7
guidesymcheck> suggest replacing atom       19 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62045 E=     -120.4987545598 steps=   68 RMS= 0.67924E-02                               t=     3740.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62046 E=    -119.767625223062     steps=  112 RMS= 0.74701E-02 Markov E=    -121.398699737600     t=     3740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62047 E=    -120.619613430094     steps=   79 RMS= 0.78455E-02 Markov E=    -121.398699737600     t=     3740.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62048 E=    -119.204835626105     steps=   93 RMS= 0.56109E-02 Markov E=    -121.398699737600     t=     3740.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62049 E=    -120.329670348966     steps=   69 RMS= 0.65283E-02 Markov E=    -121.398699737600     t=     3740.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62050 E=    -120.860321509298     steps=   63 RMS= 0.41543E-02 Markov E=    -121.398699737600     t=     3741.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62051 E=    -120.656371208025     steps=   71 RMS= 0.79559E-02 Markov E=    -121.398699737600     t=     3741.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62052 E=    -121.466866382161     steps=   96 RMS= 0.55147E-02 Markov E=    -121.398699737600     t=     3741.1
guidesymopt> initial guidesym value for identity orientation=    -20.23863798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59570271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67467645     iterations=    12 aa    -0.879819       -0.271866        -1.61963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47486872     iterations=    20 aa    -0.113716        0.146068        0.610697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12372766     iterations=    17 aa     0.730473         1.50133         1.66301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68246503     iterations=    14 aa     -2.14460       -0.574697       -0.650369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67467645     iterations=    16 aa    -0.616616       -0.568774       -0.787997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68246503     iterations=    23 aa     -1.67256        -1.35252       -0.175830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38868290     iterations=     9 aa    -0.604972         2.23412        -1.12453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35177104     iterations=     9 aa      2.51068         1.54473       -0.118119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38868290     iterations=    17 aa     -1.26676        -2.22063         1.46599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01509809     iterations=     7 aa    -0.522640E-01     1.60949       -0.319422    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13504080     iterations=    12 aa     -1.11272        -1.39196         1.64542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68246503     iterations=    17 aa     -1.91746        -1.02111       -0.395593    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.59570271     iterations=     8 aa      2.19500        0.564933       -0.559191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38868290     iterations=     8 aa     -1.76249        -1.55059         1.18731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54914073     iterations=    13 aa     -3.19185         1.16702       -0.333176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21570326     iterations=     6 aa    -0.842359         1.35729        -1.94137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86526300     iterations=    19 aa     -2.09578        -1.96778        -1.42000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38868290     iterations=    12 aa     -1.90669        0.845857       -0.113013    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59570271     iterations=    13 aa      1.82389         1.25382       -0.178803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13536689     iterations=     9 aa     -1.08309         2.04991        -1.71785    
guidesymopt> BEST orientation guidesym value     -21.59570271     for aa      2.363411244       -0.6991265314        -1.078526275     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4668664     RMS=    0.5514701603E-02
guidesymcheck> mean and sd:         0.3518260156        0.3530080546 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.4685242395        1.4685242395       -3.8796731807
      37        1.5954226646        1.5954226646       -3.6199803004
guidesymcheck> suggest replacing atom       37 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62053 E=     -120.5964734283 steps=   53 RMS= 0.71960E-02                               t=     3741.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62054 E=     -119.7978860081 steps=   62 RMS= 0.45735E-02                               t=     3741.2
guidesymcheck> mean and sd:         0.3486318205        0.3473567384 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.8647745296        2.3923466665       -3.0575589416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62055 E=    -120.016085864202     steps=  128 RMS= 0.75696E-02 Markov E=    -121.466866382161     t=     3741.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62056 E=    -119.324960663514     steps=   84 RMS= 0.63037E-02 Markov E=    -121.466866382161     t=     3741.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62057 E=    -119.812886201741     steps=  122 RMS= 0.74674E-02 Markov E=    -121.466866382161     t=     3741.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62058 E=    -121.035568488630     steps=  186 RMS= 0.70961E-02 Markov E=    -121.466866382161     t=     3741.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62059 E=    -119.454643286800     steps=   97 RMS= 0.78697E-02 Markov E=    -121.466866382161     t=     3741.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62060 E=    -120.820042845798     steps=   69 RMS= 0.55286E-02 Markov E=    -121.466866382161     t=     3741.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62061 E=    -119.943556930696     steps=   96 RMS= 0.75726E-02 Markov E=    -121.466866382161     t=     3741.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62062 E=    -120.353250284384     steps=   76 RMS= 0.61295E-02 Markov E=    -121.466866382161     t=     3741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62063 E=    -120.517048441696     steps=  118 RMS= 0.74539E-02 Markov E=    -121.466866382161     t=     3741.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62064 E=    -120.647766431967     steps=  101 RMS= 0.70060E-02 Markov E=    -121.466866382161     t=     3741.8
guidesymopt> initial guidesym value for identity orientation=    -19.78490058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31626951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92637682     iterations=     8 aa     0.553620E-01    -2.24102         1.82180    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.31626951     iterations=    18 aa    -0.876757       -0.343740       -0.756618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24855010     iterations=     9 aa      2.23875        0.318215         1.23139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96693340     iterations=    10 aa     0.268704        0.724468        -1.58347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27704975     iterations=     8 aa    -0.524481E-01    0.985738        -1.08926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94010378     iterations=    10 aa    -0.144375E-01    -2.34327        -1.85997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99663158     iterations=    11 aa    -0.230470        -1.71982         2.10766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99663158     iterations=     7 aa      1.79160        0.161992       -0.581256E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76189620     iterations=     8 aa    -0.871254E-01    -1.51885       -0.461571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50544224     iterations=     9 aa     0.956331        0.542644        -1.79215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27704975     iterations=    13 aa      1.66883        -1.45969        0.231785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04533535     iterations=    10 aa     0.243705        -1.88897        0.622265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99663158     iterations=     9 aa     -1.14283       -0.786701        0.793811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09006025     iterations=     8 aa     0.559982        -2.92986        0.195143    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44525214     iterations=    11 aa     0.986981        0.361512       -0.872260    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74238376     iterations=     8 aa      2.42408       -0.332748         1.53016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94010378     iterations=    17 aa     -1.30123       -0.515574        0.844770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87901617     iterations=    10 aa     -1.71182       -0.186298        -1.72819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65593179     iterations=    18 aa     0.260500       -0.917394       -0.870594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65593179     iterations=    24 aa    -0.357397         2.27142       -0.635134    
guidesymopt> BEST orientation guidesym value     -21.31626951     for aa    -0.8767569193       -0.3437399400       -0.7566182116     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6477664     RMS=    0.7005965713E-02
guidesymcheck> mean and sd:         0.3362284925        0.3128591355 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.4009951144        1.4009951144       -3.6338622276
guidesymcheck> mean and sd:         0.3591368283        0.3636955133 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7656121970        2.5854635247       -3.7656808621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62065 E=    -120.719938407290     steps=   71 RMS= 0.55055E-02 Markov E=    -120.647766431967     t=     3741.8
guidesymopt> initial guidesym value for identity orientation=    -19.83003262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16077219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16077219     iterations=    13 aa     -1.06016         2.31930         1.18402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02100531     iterations=    12 aa    -0.437161        -2.89550       -0.256617    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16077219     iterations=     9 aa     -1.95478         1.98829         1.39157    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28793324     iterations=    10 aa    -0.752669        0.527640        0.249623    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27552151     iterations=    15 aa      1.01755        0.919446        -2.66300    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16077219     iterations=    16 aa    -0.351269       -0.880656        0.714890    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02100531     iterations=    26 aa      1.12268        -2.64932       -0.616657E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71712480     iterations=    28 aa      1.82333        0.348432        -1.31143    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16077219     iterations=    14 aa    -0.464879       -0.811155        0.454368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85998832     iterations=     8 aa     0.565201         1.59975       -0.385467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51021846     iterations=    17 aa    -0.929072        -1.93935        0.372491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95000302     iterations=    14 aa      2.54304       -0.648213        0.800482    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54207242     iterations=    10 aa     0.883258         1.51580        -1.15916    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16077219     iterations=    11 aa     0.468579         2.23750        0.605379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27552151     iterations=    15 aa     0.183787         1.04151        -1.51677    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27552151     iterations=    15 aa      1.86703        -1.20156        0.386841    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71712480     iterations=     9 aa    -0.385513        -1.43239        0.365832    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16077219     iterations=     8 aa     0.517662        -1.06149         2.22072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83031517     iterations=    17 aa      1.34197         1.17629         1.30680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28793324     iterations=     9 aa    -0.862811E-01    0.996139        -1.36456    
guidesymopt> BEST orientation guidesym value     -21.16077219     for aa     0.4685793983         2.237496217        0.6053792632     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7199384     RMS=    0.5505485586E-02
guidesymcheck> mean and sd:         0.3729895166        0.3852789140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7788581062        1.7788581062       -3.7881437722
guidesymcheck> mean and sd:         0.3635941006        0.3623650262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62066 E=    -120.310852313129     steps=  172 RMS= 0.74277E-02 Markov E=    -120.719938407290     t=     3742.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62067 E=    -120.394598169444     steps=   87 RMS= 0.71655E-02 Markov E=    -120.719938407290     t=     3742.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62068 E=    -119.667634928642     steps=   74 RMS= 0.78761E-02 Markov E=    -120.719938407290     t=     3742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62069 E=    -120.162004902782     steps=   84 RMS= 0.71176E-02 Markov E=    -120.719938407290     t=     3742.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62070 E=    -120.752022311234     steps=   80 RMS= 0.61373E-02 Markov E=    -120.719938407290     t=     3742.2
guidesymopt> initial guidesym value for identity orientation=    -19.76896688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00121943    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48455350     iterations=    12 aa      1.17373       -0.992794E-01    -1.63577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72845341     iterations=    28 aa     0.224276       -0.930800       -0.924402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25556675     iterations=     9 aa    -0.291404        0.920771        -1.07161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06847189     iterations=    14 aa      2.41936        -1.86501        0.159344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72845341     iterations=    25 aa     -1.61701       -0.668030        -3.32265    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78393737     iterations=     7 aa     -2.23030        0.778703         2.02577    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48455350     iterations=    10 aa     0.611211        -2.26972         1.13039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02321551     iterations=    20 aa     0.745400         2.18517         1.74930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84034015     iterations=     8 aa    -0.852292        -1.63867       -0.260324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10583257     iterations=     9 aa     -1.54216         1.02838         2.49747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01445967     iterations=     8 aa      2.31896        0.763934         1.48102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72845341     iterations=    12 aa     -2.36595        -1.05919         1.22201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06847189     iterations=    11 aa      2.87861        -1.11227        0.190650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02321551     iterations=     9 aa      1.13846        -1.63375        -1.14091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10583257     iterations=    21 aa    -0.849045         1.30559         1.91151    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06847189     iterations=    29 aa    -0.729208        -2.92299       -0.513639E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70071288     iterations=    10 aa     -2.58969        -1.87418        0.701939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78963604     iterations=     7 aa     -2.09983       -0.699127        0.507891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78668977     iterations=    18 aa     -1.05967        -1.21250       -0.924493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66970024     iterations=     8 aa     -1.65933       -0.205370         1.44571    
guidesymopt> BEST orientation guidesym value     -21.00121943     for aa      2.383176306       -0.7893099047        -1.130717650     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7520223     RMS=    0.6137334317E-02
guidesymcheck> mean and sd:         0.4015697449        0.3848691186 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5987080171        1.5987080171       -3.8056133821
guidesymcheck> mean and sd:         0.3857426257        0.3504648852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4912091692        1.6732559209       -1.8181709909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62071 E=    -119.862491843035     steps=  123 RMS= 0.54644E-02 Markov E=    -120.752022311234     t=     3742.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62072 E=    -119.339532061562     steps=  148 RMS= 0.79170E-02 Markov E=    -120.752022311234     t=     3742.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62073 E=    -119.983579341660     steps=   69 RMS= 0.68189E-02 Markov E=    -120.752022311234     t=     3742.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62074 E=    -120.751937711129     steps=   71 RMS= 0.69116E-02 Markov E=    -120.752022311234     t=     3742.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62075 E=    -120.517882516316     steps=   90 RMS= 0.72840E-02 Markov E=    -120.751937711129     t=     3742.5
guidesymopt> initial guidesym value for identity orientation=    -19.52996088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66580439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47177901     iterations=     7 aa     0.663325        0.772934        0.353865E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54929965     iterations=     9 aa      1.05754        -1.80040         2.01774    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66580439     iterations=    10 aa     -2.40115       -0.371590         1.02228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02075494     iterations=    12 aa     -1.97700         1.60600       -0.485002E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77537030     iterations=    12 aa     0.223693       -0.108864        0.173070E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02075494     iterations=    10 aa     0.468690       -0.367182       -0.862603E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.52574591     iterations=    16 aa    -0.854477       -0.421767       -0.628328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70871907     iterations=    16 aa      1.16567        -2.61234       -0.269435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49978238     iterations=    11 aa     0.645396         1.12845        -2.30293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66580439     iterations=     9 aa    -0.262859        -1.06174        -1.80153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49978238     iterations=    13 aa     -1.14844       -0.284765         1.88966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.56438812     iterations=    13 aa    -0.202796         1.08183        0.105663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66580439     iterations=    23 aa     0.721133         2.34868        -1.07050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49978238     iterations=    11 aa     0.770731         1.11131        -2.44737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47177901     iterations=    13 aa     -1.58495        -1.41697       -0.133465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66580439     iterations=    17 aa     -1.54367         1.57556        0.379607E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66580439     iterations=     9 aa    -0.899854         2.03962       -0.360512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68549767     iterations=    19 aa     0.691010         2.25693         1.74890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49978238     iterations=    15 aa      1.53177        -1.50652        0.302860E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49978238     iterations=    11 aa     -1.15317       -0.351096         1.98093    
guidesymopt> BEST orientation guidesym value     -21.52574591     for aa    -0.8544772186       -0.4217673925       -0.6283282317     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5178825     RMS=    0.7283958351E-02
guidesymcheck> mean and sd:         0.3440168335        0.3407557674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6543384838        1.6543384838       -3.3891561748
guidesymcheck> mean and sd:         0.3433374235        0.3425639939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4499961083        1.7306412055       -3.5913900873
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62076 E=    -120.114884675742     steps=  123 RMS= 0.58953E-02 Markov E=    -120.517882516316     t=     3742.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62077 E=    -120.492827576751     steps=  170 RMS= 0.61830E-02 Markov E=    -120.517882516316     t=     3742.7
guidesymopt> initial guidesym value for identity orientation=    -19.93773280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12725096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12725096     iterations=    14 aa     0.315693        -1.05493         1.94502    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12725096     iterations=    13 aa     -1.07023        0.442462        -2.17894    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51230277     iterations=    19 aa     0.400325E-01     1.13291         1.31684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54440592     iterations=     7 aa     -1.94562        -1.85354        -1.46562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39224692     iterations=    10 aa      2.81214         1.25206        0.521710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51230277     iterations=    15 aa     0.539247        0.902432        0.412478    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39224692     iterations=     6 aa    -0.658591E-01    0.334385       -0.559558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93022382     iterations=    10 aa     0.967594       -0.172091         1.20593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32371767     iterations=     9 aa     0.554000       -0.610242       -0.881544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51230277     iterations=    23 aa     0.994966        0.399568       -0.766014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37517414     iterations=    12 aa     -1.91420       -0.607185       -0.966917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10697633     iterations=    12 aa      1.02301         1.60183       -0.844507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01896731     iterations=     9 aa      2.25893       -0.319530        -1.59593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93022382     iterations=     9 aa     -2.30432        0.336483        0.727004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01896731     iterations=    11 aa    -0.685094        -1.06765       -0.215191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51230277     iterations=    14 aa     -1.39526        -1.56816        0.468491E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54440592     iterations=     8 aa     -1.03948        0.256401         1.18675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31282837     iterations=     8 aa    -0.671839E-01    0.290757         1.39242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51230277     iterations=     7 aa     0.691346        0.781217        0.754037E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54440592     iterations=    23 aa    -0.971887        0.382812        0.945801    
guidesymopt> BEST orientation guidesym value     -21.12725096     for aa     -1.070233673        0.4424624451        -2.178940319     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4928276     RMS=    0.6182975668E-02
guidesymcheck> mean and sd:         0.3972890374        0.3289942902 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5659342613        1.5659342613       -3.8095800612
guidesymcheck> mean and sd:         0.4277220472        0.3737968971 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.5659342613        3.1318685226       -3.8095800612
      37        1.6941302131        2.3197154902       -3.8258578793
guidesymcheck> suggest replacing atom       37 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62078 E=     -118.8481583178 steps=   61 RMS= 0.63338E-02                               t=     3742.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62079 E=     -119.8641275361 steps=  105 RMS= 0.76444E-02                               t=     3742.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62080 E=    -119.871565980759     steps=  102 RMS= 0.72845E-02 Markov E=    -120.492827576751     t=     3742.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62081 E=    -120.910586112674     steps=   74 RMS= 0.59765E-02 Markov E=    -120.492827576751     t=     3742.9
guidesymopt> initial guidesym value for identity orientation=    -19.96636389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51277960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02356758     iterations=     6 aa      1.31820       -0.631703         1.89350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50459696     iterations=     8 aa      1.55051        -1.13709        -2.63858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14774381     iterations=    17 aa     0.497228        0.475210         1.30049    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62706375     iterations=    11 aa      1.67663        -1.98924         1.44091    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15902609     iterations=    13 aa     -2.12773        0.510442         1.40046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62706375     iterations=    27 aa     -1.79156        -1.16549       -0.349621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21750645     iterations=     5 aa    -0.680596E-01    0.262816       -0.691607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62706375     iterations=    21 aa     0.113732         1.07605         1.07648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60508983     iterations=    19 aa      2.18502       -0.552413        0.643147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60508983     iterations=    19 aa     -1.12525       -0.643290         2.41459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20346571     iterations=    12 aa     0.156099        0.105764        -2.24025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62706375     iterations=    17 aa     -1.61946         2.56441        -1.62429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92478319     iterations=     8 aa     -2.30210        -1.36838         1.31174    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17008959     iterations=    12 aa      1.84624       -0.263113       -0.423278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11265080     iterations=    10 aa      1.47712        0.449803        -2.38913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62706375     iterations=    10 aa    -0.678051         1.12396         2.20974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92478319     iterations=    20 aa      1.09140        0.280441         2.02368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11265080     iterations=     6 aa      2.01274       -0.997449         1.19599    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51277960     iterations=    14 aa    -0.938661E-02    -1.01962         1.40659    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33729134     iterations=    10 aa     0.718924         2.73831        -1.11240    
guidesymopt> BEST orientation guidesym value     -21.51277960     for aa    -0.9386610193E-02    -1.019620897         1.406585008     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9105861     RMS=    0.5976470224E-02
guidesymcheck> mean and sd:         0.3693419315        0.3360677994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6485754734        1.6485754734       -3.8231672943
guidesymcheck> mean and sd:         0.3739467038        0.3672935151 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6485754734        3.2971509468       -3.8231672943
      37        1.7646665799        2.3462956284       -3.7018731840
guidesymcheck> suggest replacing atom       37 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62082 E=     -120.5637166005 steps=  106 RMS= 0.60575E-02                               t=     3743.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62083 E=     -120.1018355200 steps=   68 RMS= 0.71952E-02                               t=     3743.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62084 E=    -120.232737019437     steps=  106 RMS= 0.73634E-02 Markov E=    -120.910586112674     t=     3743.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62085 E=    -120.422018643154     steps=   73 RMS= 0.77252E-02 Markov E=    -120.910586112674     t=     3743.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62086 E=    -120.910031147045     steps=   65 RMS= 0.73961E-02 Markov E=    -120.910586112674     t=     3743.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62087 E=    -118.839107434083     steps=   92 RMS= 0.76178E-02 Markov E=    -120.910031147045     t=     3743.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62088 E=    -119.558830532667     steps=  120 RMS= 0.79865E-02 Markov E=    -120.910031147045     t=     3743.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62089 E=    -120.467386790073     steps=  141 RMS= 0.48722E-02 Markov E=    -120.910031147045     t=     3743.4
guidesymopt> initial guidesym value for identity orientation=    -20.07793176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62970815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40289462     iterations=    15 aa      1.05996        -2.23804         1.55670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06354114     iterations=     8 aa     -1.04028        -1.28696         2.09733    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91996055     iterations=     9 aa     -1.08194        0.164339        -1.77038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13099755     iterations=    10 aa     0.336963       -0.491507E-01    0.925622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34674828     iterations=    17 aa     -1.14630        0.914908       -0.989878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21018838     iterations=    10 aa      2.02142        0.790136        -1.81751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91637818     iterations=     7 aa    -0.315130         2.28125       -0.647046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62970815     iterations=    14 aa      2.40949        0.930300         1.09624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20932798     iterations=     9 aa     -1.51182        -2.61792       -0.227013E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91880397     iterations=    14 aa     0.625439        -1.09101         2.47187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62970815     iterations=    12 aa     -1.60643        -2.21065        -1.24714    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91880397     iterations=    13 aa    -0.109365E-01    -1.03266         1.53546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44466044     iterations=    11 aa      1.86929        0.207734        -1.77327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36037135     iterations=     7 aa    -0.516509         1.91230         2.37787    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91996055     iterations=    10 aa     -1.20155         2.26633         1.23555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40289462     iterations=    26 aa    -0.901063         2.85731        -1.81329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28767245     iterations=     8 aa     -1.03637       -0.896613        0.906188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44466044     iterations=     8 aa     -1.04498        -1.24989       -0.639241    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12956057     iterations=     9 aa    -0.669762        -1.32620         1.09833    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62970815     iterations=    18 aa      2.43170        0.763106         1.04929    
guidesymopt> BEST orientation guidesym value     -20.91996055     for aa     -1.081937936        0.1643390633        -1.770384117     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4673868     RMS=    0.4872220633E-02
guidesymcheck> mean and sd:         0.4576351337        0.3263839189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5305705451        1.5305705451       -3.3541316408
guidesymcheck> mean and sd:         0.4634620069        0.3519220997 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.5717782859        1.5911996467       -3.4244902475
      31        1.7586815773        3.2892521224       -3.3541316408
guidesymcheck> suggest replacing atom       31 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62090 E=     -120.2602584944 steps=  106 RMS= 0.65932E-02                               t=     3743.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62091 E=     -120.6875059940 steps=  121 RMS= 0.68931E-02                               t=     3743.6
guidesymcheck> new minimum improves the energy from     -120.4673868     to     -120.6875060    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62092 E=    -118.828699091322     steps=  112 RMS= 0.60108E-02 Markov E=    -120.687505993983     t=     3743.6
guidesymopt> initial guidesym value for identity orientation=    -20.03583654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70492476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53410483     iterations=    15 aa     -3.24345       -0.388497       -0.579179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09652851     iterations=     7 aa     -1.30507       -0.173765       -0.122972    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70492476     iterations=    18 aa      2.00903        0.955524       -0.282529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13427324     iterations=    11 aa     -1.33124       -0.535721        0.458296    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73144788     iterations=     7 aa    -0.509917       -0.785376        0.196714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92422440     iterations=     8 aa     -2.17046        0.301315       -0.464487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53410483     iterations=    15 aa     -3.19299         1.28793       -0.386343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70492476     iterations=    12 aa     0.776106         2.13511        0.570135    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73144788     iterations=    14 aa      1.02116         1.96681        0.225681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48250366     iterations=     8 aa    -0.728048        0.715372        0.180514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16795289     iterations=    13 aa     -1.70853       -0.278558       -0.151628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53410483     iterations=    19 aa      2.15548         2.33066        0.612977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35384222     iterations=     9 aa     -1.29598        -1.56757       -0.374487E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35384222     iterations=    11 aa      1.77194        -1.83650         1.56253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81638241     iterations=     9 aa     0.128877         1.48074       -0.717447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26447028     iterations=    11 aa     -2.22430        0.688210       -0.987150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19749692     iterations=     9 aa      1.99537        -1.87850         1.25443    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70492476     iterations=    16 aa    -0.248138       -0.957974         1.14066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35384222     iterations=     8 aa     -1.96355         1.98948        -1.71417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53410483     iterations=    16 aa      2.73453         1.30040        0.595364    
guidesymopt> BEST orientation guidesym value     -20.73144788     for aa    -0.5099173487       -0.7853758262        0.1967141932     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6875060     RMS=    0.6010830791E-02
guidesymcheck> mean and sd:         0.5059096692        0.4119427375 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.9466548450        1.9466548450       -3.8121078535
      31        1.9905049822        1.9905049822       -2.9923878674
guidesymcheck> suggest replacing atom       31 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62093 E=     -120.1786484926 steps=   51 RMS= 0.53827E-02                               t=     3743.7
guidesymcheck> suggest replacing atom       19 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62094 E=     -121.3471766166 steps=   93 RMS= 0.76426E-02                               t=     3743.7
guidesymcheck> mean and sd:         0.5096629070        0.4777965636 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        3.2937983101        5.2404531550       -3.8896032801
guidesymcheck> new minimum improves the energy from     -120.6875060     to     -121.3471766    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62095 E=    -120.932755871126     steps=  110 RMS= 0.78589E-02 Markov E=    -121.347176616641     t=     3743.8
guidesymopt> initial guidesym value for identity orientation=    -19.79730775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73394090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42237311     iterations=    23 aa     0.761799        0.732671       -0.234951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07188135     iterations=    11 aa     0.298077        0.749588         2.84056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48072621     iterations=    20 aa    -0.369129        -2.29657       -0.989663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04080979     iterations=     8 aa     0.373472        -2.45363       -0.236767    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73394090     iterations=    17 aa     0.876923       -0.544453        0.404865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99866105     iterations=     8 aa      1.70670        0.763249        -1.51227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70319346     iterations=    15 aa     0.848585       -0.338605        0.748939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42237311     iterations=    17 aa     0.202378        -2.21615        0.898139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52225716     iterations=     9 aa    -0.824500       -0.295656       -0.802334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15635063     iterations=    10 aa      1.66519        0.489643        0.310354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02441180     iterations=    10 aa    -0.798524         1.25724         1.24278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74138582     iterations=    21 aa      2.96609       -0.426638       -0.334111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48072621     iterations=    13 aa     -1.11950        0.875684E-03     1.52163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48072621     iterations=    12 aa    -0.607524        -2.29270        -1.08541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52225716     iterations=    12 aa     0.667933       -0.975044         2.57053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42237311     iterations=    18 aa     -1.07733         1.04680         2.56897    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48072621     iterations=    10 aa     -1.71231        -2.01839        -1.43541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48072621     iterations=     6 aa    -0.804154E-01     1.06855        -1.19384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99866105     iterations=    10 aa      1.90964        0.484718        -1.73756    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01000943     iterations=    13 aa    -0.259157         1.19911       -0.406138    
guidesymopt> BEST orientation guidesym value     -20.73394090     for aa     0.8769226491       -0.5444531704        0.4048647207     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3471766     RMS=    0.7858874972E-02
guidesymcheck> mean and sd:         0.4002697392        0.2850709155 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4314406318        0.3361267445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6738669540        2.0367166397       -3.1334288075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62096 E=    -120.549917573518     steps=  209 RMS= 0.74636E-02 Markov E=    -121.347176616641     t=     3744.0
guidesymopt> initial guidesym value for identity orientation=    -19.77417641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.87192604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06702414     iterations=     7 aa     -1.52994         1.28522         1.45466    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22668562     iterations=    12 aa    -0.722451E-01     1.07011        -1.37182    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06702414     iterations=    12 aa     -1.71556       -0.325874        -1.93774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06702414     iterations=    17 aa     -1.42457         1.35487         1.37638    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59463046     iterations=    19 aa     0.880615         2.45352        -1.04302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95792804     iterations=     9 aa    -0.977572         1.23492         1.49361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68323344     iterations=     7 aa      1.96687       -0.615416       -0.155680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25399745     iterations=    14 aa     0.342496       -0.914999         1.67773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06702414     iterations=     8 aa     0.223995        -1.40751        0.533782    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95792804     iterations=     8 aa      1.66101        0.303104        -1.83605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02227157     iterations=    12 aa    -0.686606        0.280544         1.47160    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63074335     iterations=     9 aa    -0.673345        -1.19698        -2.34817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67757194     iterations=    13 aa     0.479429       -0.588405        -1.99730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81958028     iterations=     7 aa      1.67214        -1.63070        -1.20757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21867222     iterations=    20 aa      1.26398       -0.643748        -2.35153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83865258     iterations=     7 aa     -1.73599        -1.41216         1.31188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21867222     iterations=    19 aa      1.74142        -1.92692         1.51160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59463046     iterations=    13 aa     -1.04611       -0.859353        -3.06179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99832023     iterations=    15 aa      1.32411       -0.617483        0.412201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06702414     iterations=    10 aa    -0.614216E-01     1.74533        0.293039    
guidesymopt> BEST orientation guidesym value     -20.63074335     for aa    -0.6733450724        -1.196976275        -2.348169807     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5499176     RMS=    0.7463585859E-02
guidesymcheck> mean and sd:         0.4083198427        0.2832542431 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525449407        0.3731372216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7339024582        2.0268436356       -3.5049821736
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62097 E=    -120.372702930413     steps=  124 RMS= 0.66411E-02 Markov E=    -120.549917573518     t=     3744.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62098 E=    -120.526699431840     steps=   83 RMS= 0.74065E-02 Markov E=    -120.549917573518     t=     3744.1
guidesymopt> initial guidesym value for identity orientation=    -19.82372369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21620452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48705377     iterations=    19 aa    -0.959885        0.723179        -2.57229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90718967     iterations=     9 aa     0.893908E-01    0.431347        -1.82026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01637029     iterations=    11 aa     0.976368        -1.35094        -1.38138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09802106     iterations=     8 aa      1.77805       -0.662881         2.14388    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71043186     iterations=     8 aa    -0.423101E-01    -1.15620        -1.50414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28632443     iterations=    13 aa     0.936085         1.09220        -2.63012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00893913     iterations=    15 aa     0.755801         1.28871       -0.305520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03819826     iterations=    11 aa    -0.845687        -2.43972       -0.633866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79759247     iterations=    11 aa     0.747450         2.34600         1.73155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27400773     iterations=     8 aa     0.226159         1.08220        0.886615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48705377     iterations=    11 aa    -0.381515E-01     2.43117        0.825166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91083125     iterations=     9 aa      1.95789        0.640267         1.74870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28632443     iterations=    11 aa     -1.06296        0.129558         1.21873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28632443     iterations=    20 aa    -0.417352        0.928772       -0.654527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27400773     iterations=     8 aa     0.675731        -2.21311         1.14335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21620452     iterations=     8 aa     -1.25895         1.09007        0.710767E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27400773     iterations=     9 aa      2.39395        -1.51140         1.65309    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77058620     iterations=    11 aa    -0.828423       -0.915135        -2.79569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00893913     iterations=    12 aa     -1.97453        0.740326         2.29405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91796545     iterations=    12 aa      2.10225       -0.218683        -1.34296    
guidesymopt> BEST orientation guidesym value     -20.77058620     for aa    -0.8284229156       -0.9151346539        -2.795685500     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5266994     RMS=    0.7406520945E-02
guidesymcheck> mean and sd:         0.4572411651        0.4588877573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.7882522686        2.7882522686       -3.4937742981
guidesymcheck> mean and sd:         0.4894086802        0.4907791840 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        2.1103942157        2.2107362840       -3.7555788414
      13        2.7158525446        3.7049560856       -3.2925679426
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62099 E=     -120.1703570136 steps=   54 RMS= 0.53662E-02                               t=     3744.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62100 E=     -119.1390396191 steps=   66 RMS= 0.79627E-02                               t=     3744.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62101 E=    -120.120880160127     steps=  100 RMS= 0.40362E-02 Markov E=    -120.526699431840     t=     3744.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62102 E=    -119.941833521087     steps=   91 RMS= 0.69752E-02 Markov E=    -120.526699431840     t=     3744.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62103 E=    -119.480168815381     steps=  106 RMS= 0.52006E-02 Markov E=    -120.526699431840     t=     3744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62104 E=    -118.789546474351     steps=  102 RMS= 0.68103E-02 Markov E=    -120.526699431840     t=     3744.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62105 E=    -120.592065632088     steps=   66 RMS= 0.69239E-02 Markov E=    -120.526699431840     t=     3744.5
guidesymopt> initial guidesym value for identity orientation=    -19.86734290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91594979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91594979     iterations=    18 aa      1.03223         2.39364        -1.09205    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66516234     iterations=    10 aa     -2.26282       -0.824337         1.24783    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19041300     iterations=     8 aa     0.558773        0.905526        0.299375    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91594979     iterations=    10 aa     0.912028       -0.101401         1.28437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66516234     iterations=     8 aa     -1.91425        -1.94043         1.56280    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91594979     iterations=    13 aa     0.295523E-01     2.42771       -0.777773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08150373     iterations=     7 aa    -0.733192E-01    -2.17080         1.13321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99847975     iterations=     9 aa      1.99152       -0.781641        -2.37678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59380842     iterations=     6 aa     0.856277        -1.93345        0.355705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78499370     iterations=    11 aa     0.711217         1.28298        0.465881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18236162     iterations=    15 aa     -1.09909        0.925627E-02     1.67641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88980306     iterations=    11 aa     -1.28257       -0.148082E-01    0.315817    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91594979     iterations=     9 aa    -0.609594         2.26767       -0.519923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66516234     iterations=    10 aa     -2.16430        -1.31858         1.40980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66516234     iterations=     9 aa      1.32250         2.17224        -1.41903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73290122     iterations=     8 aa     -1.58809       -0.514533         2.40379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19041300     iterations=     9 aa     -2.29345        0.774993        -1.30990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90489961     iterations=    10 aa      2.70063       -0.177710        0.498257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65023954     iterations=    11 aa      1.59206        -2.55435        -1.36909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89354449     iterations=    10 aa      1.64746       -0.634973       -0.607445    
guidesymopt> BEST orientation guidesym value     -20.91594979     for aa    -0.6095939998         2.267669274       -0.5199234874     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5920656     RMS=    0.6923885906E-02
guidesymcheck> mean and sd:         0.4698039152        0.4910910731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.9544971911        2.9544971911       -3.2587307000
guidesymcheck> mean and sd:         0.4397119783        0.4138491661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.2020821120        2.6704110628       -3.5333023703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62106 E=    -120.379980628369     steps=   66 RMS= 0.71347E-02 Markov E=    -120.592065632088     t=     3744.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62107 E=    -120.401206895641     steps=  129 RMS= 0.66554E-02 Markov E=    -120.592065632088     t=     3744.6
guidesymopt> initial guidesym value for identity orientation=    -19.90343295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60574622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95460429     iterations=     9 aa      2.97489       -0.615650       -0.304855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98114747     iterations=    13 aa      1.92304       -0.954362       -0.213567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28238264     iterations=     9 aa     -1.39914       -0.352484        0.265277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40243386     iterations=    21 aa      2.58282       -0.383886        0.773505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11719527     iterations=     7 aa    -0.557319E-01    0.134267         2.42729    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84548864     iterations=    11 aa      2.08428         1.02088       -0.288739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60574622     iterations=     7 aa     0.549824        -2.15773       -0.546505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24882450     iterations=    18 aa    -0.797946E-01    -1.58431        0.245235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92693945     iterations=    11 aa     -1.57816        -1.53555         1.34100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11719527     iterations=     6 aa     0.128648       -0.817594E-01    -2.62667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24882450     iterations=     8 aa    -0.811587         1.46419         1.10662    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77348858     iterations=    10 aa     0.138520       -0.988360        -1.25001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77348858     iterations=     9 aa     -2.36390       -0.170559        0.872118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36005967     iterations=     8 aa     -1.95381       -0.438322        -2.04592    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79328091     iterations=     6 aa     -1.59560        0.749580        -2.10883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45677016     iterations=    21 aa     -2.13331        0.980005       -0.573489E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24882450     iterations=    10 aa     0.547833         1.46644       -0.236928    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84548864     iterations=    10 aa     0.624995E-01     2.44655        0.787179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99826697     iterations=     7 aa      1.42268       -0.412591        -1.17296    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84548864     iterations=     8 aa      1.40240         1.83619        0.184315    
guidesymopt> BEST orientation guidesym value     -20.84548864     for aa     0.6249947386E-01     2.446551534        0.7871792609     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4012069     RMS=    0.6655418625E-02
guidesymcheck> mean and sd:         0.4911207308        0.5512978751 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.3335317082        2.3335317082       -3.6965982481
       2        3.3701053337        3.3701053337       -3.4172399987
guidesymcheck> suggest replacing atom        2 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62108 E=     -120.4172985606 steps=   91 RMS= 0.75732E-02                               t=     3744.7
guidesymcheck> suggest replacing atom       19 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62109 E=     -119.4358638619 steps=   63 RMS= 0.75010E-02                               t=     3744.7
guidesymcheck> mean and sd:         0.4337812269        0.3768398001 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.5993286847        2.5368151592       -2.5083538917
      13        2.0170338729        4.0340677457       -2.9627932648
guidesymcheck> suggest replacing atom       13 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62110 E=     -120.0597974536 steps=   84 RMS= 0.72525E-02                               t=     3744.8
guidesymcheck> suggest replacing atom       18 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62111 E=     -120.5188585383 steps=   93 RMS= 0.78169E-02                               t=     3744.8
guidesymcheck> new minimum improves the energy from     -120.4012069     to     -120.5188585    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62112 E=    -120.642780815935     steps=   88 RMS= 0.76524E-02 Markov E=    -120.518858538303     t=     3744.9
guidesymopt> initial guidesym value for identity orientation=    -20.04842830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56740786    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36740573     iterations=     6 aa     0.749044        -2.11961         1.55082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56740786     iterations=    16 aa    -0.829409        0.553571        0.561018    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23306832     iterations=    11 aa    -0.946139        0.396741        -2.06333    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56740786     iterations=     7 aa     -1.16843       -0.243182         1.98708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89194888     iterations=    11 aa      1.05021        0.879562         2.68163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38123912     iterations=    16 aa     0.155629       -0.891304        -2.02653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08737674     iterations=    11 aa    -0.548736        -2.50081        -1.47706    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89194888     iterations=    12 aa      2.22502         1.81454        -1.45732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08105535     iterations=    10 aa      1.01691        -2.20428        0.866141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08766696     iterations=    12 aa     0.250658        -2.94602        0.143567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89194888     iterations=    14 aa      1.07847        0.171907         1.75417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89194888     iterations=    16 aa      2.41047         1.67910        -1.47707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36740573     iterations=    18 aa     -1.94284       -0.208880       -0.791599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89194888     iterations=    15 aa     0.583025       -0.742451       -0.193554    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89194888     iterations=    10 aa    -0.125720        -1.06166        -1.62825    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21119501     iterations=    11 aa     -2.29907        0.172989        -2.15736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38123912     iterations=     7 aa     0.666480       -0.344491       -0.288913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96527656     iterations=     5 aa     0.745547        0.571256        0.701838    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23306832     iterations=    11 aa    -0.962182         2.46439         1.11047    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23306832     iterations=    15 aa     0.339172         2.39318        0.707624    
guidesymopt> BEST orientation guidesym value     -21.23306832     for aa    -0.9461391272        0.3967405979        -2.063325709     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6427808     RMS=    0.7652389639E-02
guidesymcheck> mean and sd:         0.4030878474        0.3581420141 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9665318262        1.9665318262       -3.8459771319
guidesymcheck> mean and sd:         0.4192279493        0.3890469854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1702070954        4.1367389216       -3.8459771319
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62113 E=    -120.587511521261     steps=   82 RMS= 0.72756E-02 Markov E=    -120.642780815935     t=     3744.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62114 E=    -120.034941392996     steps=   64 RMS= 0.72837E-02 Markov E=    -120.642780815935     t=     3745.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62115 E=    -120.148988566446     steps=   99 RMS= 0.71820E-02 Markov E=    -120.642780815935     t=     3745.0
guidesymopt> initial guidesym value for identity orientation=    -19.90251497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33500412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18091435     iterations=    22 aa     -2.87808       -0.637628       -0.139266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89846418     iterations=    11 aa      1.06917       -0.708116         1.65969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20530729     iterations=     8 aa     -2.73634        0.678841        0.235839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26982240     iterations=    16 aa      2.43063        -1.00401        -1.37471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06974528     iterations=     9 aa      2.91412        0.291205       -0.751248E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11570514     iterations=     8 aa    -0.789025         2.05656        -1.21487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84605130     iterations=     7 aa     0.749748        -2.65635       -0.803435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18091435     iterations=    15 aa     0.570526E-01    0.220441         1.27609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20530729     iterations=    10 aa     0.329168       -0.145217        0.622236    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44988280     iterations=     9 aa    -0.951131       -0.986538E-01     1.38143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16690351     iterations=    23 aa    -0.512226E-01     2.13225         2.28148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38489858     iterations=    14 aa     -1.72830        -1.49030       -0.225352    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.44988280     iterations=    11 aa      1.72372        -1.47284       -0.721759E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16690351     iterations=    18 aa     -1.15278        -1.38435         1.25376    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44988280     iterations=    12 aa      2.17307         1.45109         1.15151    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.44988280     iterations=    11 aa      2.06881       -0.948468        0.221094    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47083608     iterations=    20 aa     -2.36438       -0.214261         1.09718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75940628     iterations=     9 aa     -1.54974       -0.659671       -0.206071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38489858     iterations=    12 aa     0.436699        0.754264        0.224912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38489858     iterations=    12 aa     -2.33274       -0.500740       -0.725962    
guidesymopt> BEST orientation guidesym value     -20.47083608     for aa     -2.364382306       -0.2142608277         1.097178663     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1489886     RMS=    0.7181970387E-02
guidesymcheck> mean and sd:         0.5149778178        0.4237897015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4889109784        0.4000513673 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0956993287        2.3761513414       -3.0986521624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62116 E=    -120.149681995730     steps=   56 RMS= 0.50722E-02 Markov E=    -120.148988566446     t=     3745.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62117 E=    -120.099808702807     steps=  131 RMS= 0.74889E-02 Markov E=    -120.149681995730     t=     3745.2
guidesymopt> initial guidesym value for identity orientation=    -19.56904394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23687103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77629219     iterations=    15 aa     -2.02580        0.177150        -1.75256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13393120     iterations=    13 aa     0.818155       -0.438593        -2.21639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77413372     iterations=     6 aa      1.74301         1.17039         1.22761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93890683     iterations=    12 aa     -1.36390         1.15834         1.13660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22111860     iterations=    10 aa     0.531672       -0.854283       -0.328885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93890683     iterations=    25 aa     0.915333         1.49424       -0.978438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71838318     iterations=     9 aa    -0.157757       -0.126809        0.258740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83314495     iterations=     7 aa     0.430759       -0.382763       -0.135297    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93890683     iterations=    24 aa    -0.684361        -1.39442       -0.897557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03585933     iterations=    11 aa     0.778189        0.643320       -0.351811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75300156     iterations=    11 aa     0.504844        -2.51185        0.443787    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.23687103     iterations=     7 aa     0.336626        -2.37758       -0.829306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77413372     iterations=     7 aa    -0.740013        -1.60493         2.42780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93473929     iterations=    19 aa      1.12991        -2.24767         1.90131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03585933     iterations=    15 aa      1.03837        0.258981        -1.16261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59765007     iterations=    10 aa    -0.735048       -0.211749        0.886800E-03
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74052687     iterations=    12 aa     0.151184       -0.558643E-01    -2.21620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03585933     iterations=     9 aa     -1.35010        -1.65742        0.469939E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77629219     iterations=     9 aa     0.749931E-01     1.51046        0.612935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86060869     iterations=    11 aa    -0.742069       -0.153399         2.39551    
guidesymopt> BEST orientation guidesym value     -20.23687103     for aa      2.216038963         1.261289400         1.101500112     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0998087     RMS=    0.7488867397E-02
guidesymcheck> mean and sd:         0.5030674410        0.3542290471 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5178926905        0.3956096390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.0134333972        2.6121731622       -3.6353565086
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62118 E=    -119.298884644099     steps=  141 RMS= 0.77296E-02 Markov E=    -120.099808702807     t=     3745.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62119 E=    -120.287379340619     steps=  125 RMS= 0.58232E-02 Markov E=    -120.099808702807     t=     3745.4
guidesymopt> initial guidesym value for identity orientation=    -19.95413883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55554981    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30119726     iterations=    17 aa     -1.63418        -1.46453        0.329798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53317877     iterations=     9 aa     0.474130         2.12623        0.557827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53317877     iterations=    15 aa      2.34895       -0.715874        -1.25778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27850407     iterations=     7 aa     -2.48530       -0.263835        0.875653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24860300     iterations=    15 aa     0.736396       -0.359070        -1.83808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21504792     iterations=     6 aa     0.895133        -1.11857        -1.34466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21504792     iterations=    10 aa     -1.39736        -1.48546         1.23191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39718476     iterations=    18 aa     0.102397        -2.36571       -0.878140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24860300     iterations=    21 aa     0.341043        0.659046         1.11444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11342837     iterations=    10 aa      2.02701        -1.78271        0.940707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32536136     iterations=     7 aa     -1.61109         1.72352         1.69382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39718476     iterations=    11 aa      2.01764       -0.938978        0.290003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03901115     iterations=     8 aa     0.218698         2.61051       -0.220476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24860300     iterations=    16 aa     -1.03693        -2.29895        0.548887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03901115     iterations=    11 aa     0.767346        0.634121E-01     2.75932    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53317877     iterations=    12 aa     -1.19235        0.852193        -2.62572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31792911     iterations=    17 aa     0.124323         1.59470        -2.17800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21504792     iterations=    12 aa     0.455150         1.70325         2.28028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19061630     iterations=     8 aa      1.66230         1.45062         1.58473    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38333899     iterations=    10 aa    -0.644341        0.589715       -0.289427    
guidesymopt> BEST orientation guidesym value     -20.55554981     for aa     -2.364986095       -0.7092687422         1.259740832     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2873793     RMS=    0.5823172717E-02
guidesymcheck> mean and sd:         0.4628499150        0.3140171905 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4878528341        0.3647349563 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62120 E=    -120.796757929930     steps=   93 RMS= 0.71541E-02 Markov E=    -120.287379340619     t=     3745.5
guidesymopt> initial guidesym value for identity orientation=    -19.99693612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39992373    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51361895     iterations=    12 aa     0.810727        -1.11580         2.30510    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51487993     iterations=    15 aa     -2.41140       -0.245561         1.04246    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51361895     iterations=     6 aa     0.594423        -1.15156         2.05249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48099928     iterations=    10 aa      2.21072       -0.145270        -1.01114    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51487993     iterations=    18 aa      2.00431         1.86613        -1.40140    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51361895     iterations=     9 aa    -0.866013       -0.611508       -0.502340    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03665700     iterations=    21 aa      2.14661        0.200676        -2.09837    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51361895     iterations=    10 aa      1.15042         1.75222        0.118177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32469818     iterations=    10 aa     -2.34749       -0.613432       -0.727819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90333549     iterations=     9 aa     -1.12385       -0.301144         2.80812    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.51487993     iterations=    14 aa     0.432722       -0.850750       -0.383474    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.51487993     iterations=     9 aa      1.14835        0.544152         2.40844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39992373     iterations=    18 aa     0.679680       -0.830647        -2.34435    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10859047     iterations=    10 aa      1.07799        0.396859        0.629440E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52132438     iterations=     7 aa     0.703087        -1.98107       -0.890368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96038854     iterations=     8 aa      1.02145         1.57283        -1.07894    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.52132438     iterations=    15 aa     -2.36908        -1.88634        -1.84107    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52132438     iterations=    15 aa     0.273980         1.44305        -2.12271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99833338     iterations=     7 aa     -2.09297         1.00948         1.28246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39992373     iterations=    12 aa     -2.18749         1.18284       -0.831610    
guidesymopt> BEST orientation guidesym value     -20.52132438     for aa     -2.369076087        -1.886341251        -1.841074837     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -120.7967579     RMS=    0.7154089264E-02
guidesymcheck> mean and sd:         0.4831249167        0.3465625347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4802697336        0.3440752069 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62121 E=    -120.114002440811     steps=   67 RMS= 0.68680E-02 Markov E=    -120.796757929930     t=     3745.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62122 E=    -120.453396233274     steps=   67 RMS= 0.74221E-02 Markov E=    -120.796757929930     t=     3745.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62123 E=    -121.023617219309     steps=  122 RMS= 0.59739E-02 Markov E=    -120.796757929930     t=     3745.6
guidesymopt> initial guidesym value for identity orientation=    -20.23289848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53877816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41392160     iterations=    20 aa      1.42060       -0.302275E-01    0.294719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28129276     iterations=     8 aa     -1.28720         1.48311         2.17337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41339167     iterations=     9 aa     -1.42968       -0.213863        0.557708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63051597     iterations=    13 aa     0.475598        0.643376        0.976791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34341601     iterations=    12 aa      2.64228         1.42983       -0.164757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41339167     iterations=     7 aa    -0.828920        -1.61096         2.01851    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63051597     iterations=     8 aa     0.793121       -0.288476        -1.45439    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88831059     iterations=    10 aa     0.889605         2.30268       -0.924235    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56006056     iterations=     8 aa     -1.14603       -0.705133       -0.634243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63051597     iterations=    14 aa     0.673258        0.368325        0.154213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30719658     iterations=     7 aa      2.29540        0.268499         1.88201    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88964982     iterations=     9 aa     0.650748        -1.23751         2.21252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30719658     iterations=     6 aa      1.19134         1.10554        -1.73311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80664231     iterations=    20 aa     -2.50109        0.449394       -0.966911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42692545     iterations=     8 aa      1.24839       -0.101534        0.111269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61903858     iterations=    10 aa    -0.959386       -0.242372         2.03452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41392160     iterations=    13 aa     -1.53535        0.833703       -0.438390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80664231     iterations=    14 aa     0.964445       -0.987339E-01    -1.77729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80664231     iterations=     7 aa      2.09063        -1.93844         1.26651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80664231     iterations=    11 aa     0.575324        0.607305       -0.709801E-01
guidesymopt> BEST orientation guidesym value     -20.88964982     for aa     0.6507475924        -1.237513590         2.212517021     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0236172     RMS=    0.5973947157E-02
guidesymcheck> mean and sd:         0.4512408677        0.3327017250 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4954170359        0.4217780212 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8993511607        2.4458988741       -3.5623014662
      15        2.0317527483        2.8608718922       -3.4321216197
guidesymcheck> suggest replacing atom       15 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62124 E=     -121.2386270290 steps=   85 RMS= 0.61567E-02                               t=     3745.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62125 E=     -120.5837366731 steps=   89 RMS= 0.60171E-02                               t=     3745.8
guidesymcheck> new minimum improves the energy from     -121.0236172     to     -121.2386270    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62126 E=    -120.376874291235     steps=   79 RMS= 0.66799E-02 Markov E=    -121.238627028975     t=     3745.8
guidesymopt> initial guidesym value for identity orientation=    -20.17679044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94545017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84919401     iterations=    13 aa      1.04768       -0.730773        -2.67635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31468485     iterations=     9 aa    -0.103758E-01    -1.43690       -0.646070E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75429660     iterations=    12 aa    -0.341602        -2.34642        -1.25124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33359921     iterations=     8 aa     -1.08476        0.613775       -0.703440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18074549     iterations=    10 aa    -0.927920        0.363324         1.77758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84920745     iterations=    19 aa     -2.96811         1.03951         1.72466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60261533     iterations=    11 aa      1.78935         1.33200       -0.834718E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75429660     iterations=    18 aa     -1.05112        0.278217        0.633654    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94545017     iterations=    12 aa    -0.173111         2.32070       -0.527600    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94545017     iterations=    12 aa    -0.214213         2.31326       -0.509712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20753612     iterations=     9 aa      1.95438         1.21231        0.612006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75429660     iterations=    12 aa     0.559455        -2.11778       -0.835719    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94545017     iterations=    11 aa     0.788578E-01   -0.903022       -0.925917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52577454     iterations=    14 aa     -1.06583        -1.95850        -1.31101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33022246     iterations=    13 aa     -1.44531        0.779358         1.93906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30719218     iterations=     9 aa      1.59969         2.49892       -0.844605E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29099250     iterations=     7 aa    -0.601930       -0.614296        0.846837    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94545017     iterations=    24 aa     0.856311         2.31490       -0.926375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33359921     iterations=    14 aa     0.284450         2.56316         1.79531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60261533     iterations=     8 aa    -0.214753       -0.947874         1.16991    
guidesymopt> BEST orientation guidesym value     -20.94545017     for aa    -0.2142126945         2.313258057       -0.5097121067     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2386270     RMS=    0.6679863036E-02
guidesymcheck> mean and sd:         0.4339956625        0.3158652676 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.3927547407        1.3927547407       -3.4267302989
      19        1.5186751966        1.5186751966       -3.5700496563
guidesymcheck> suggest replacing atom       19 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62127 E=     -120.2948196935 steps=   52 RMS= 0.54084E-02                               t=     3745.9
guidesymcheck> suggest replacing atom       14 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62128 E=     -120.6011086734 steps=   78 RMS= 0.64067E-02                               t=     3745.9
guidesymcheck> mean and sd:         0.4380761923        0.3207898420 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.8682012678        2.7665169595       -3.3739135679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62129 E=    -120.217310551255     steps=  164 RMS= 0.78749E-02 Markov E=    -121.238627028975     t=     3746.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62130 E=    -120.628007017805     steps=   80 RMS= 0.68379E-02 Markov E=    -121.238627028975     t=     3746.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62131 E=    -119.891031302622     steps=  130 RMS= 0.73448E-02 Markov E=    -121.238627028975     t=     3746.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62132 E=    -121.238692356599     steps=   55 RMS= 0.64141E-02 Markov E=    -121.238627028975     t=     3746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62133 E=    -119.248708315106     steps=   86 RMS= 0.61963E-02 Markov E=    -121.238692356599     t=     3746.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62134 E=    -119.440230878557     steps=  155 RMS= 0.79446E-02 Markov E=    -121.238692356599     t=     3746.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62135 E=    -120.473013520223     steps=   67 RMS= 0.70131E-02 Markov E=    -121.238692356599     t=     3746.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62136 E=    -120.812697240194     steps=  101 RMS= 0.77782E-02 Markov E=    -121.238692356599     t=     3746.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62137 E=    -120.074881539563     steps=   82 RMS= 0.77795E-02 Markov E=    -121.238692356599     t=     3746.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62138 E=    -121.220463344676     steps=   71 RMS= 0.69798E-02 Markov E=    -121.238692356599     t=     3746.5
guidesymopt> initial guidesym value for identity orientation=    -20.19758156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94717213    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23310193     iterations=    13 aa     0.264781       -0.571441E-01     3.13350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39862650     iterations=    18 aa     0.436929        0.283767E-01    -1.69806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61872206     iterations=    12 aa      2.13594        0.486691E-01    0.790884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35584192     iterations=    10 aa     0.439980        -2.11717        0.645781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36081918     iterations=    10 aa    -0.584511        -1.20716       -0.273008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45048612     iterations=     8 aa     0.152302        -1.44567        -1.82684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58793557     iterations=    12 aa      2.56356        0.497437        0.919277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22216531     iterations=    18 aa      1.43275         1.14107        0.707053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58793557     iterations=     7 aa    -0.690895        0.375055        0.692764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51650173     iterations=    11 aa     -1.18067        0.131481        0.588653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86058782     iterations=    11 aa     0.257282        -1.26270         1.70162    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94717213     iterations=    13 aa      1.03861        0.839213E-02     1.78177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74558644     iterations=    12 aa    -0.569935        -2.24829        0.476170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31144699     iterations=     5 aa    -0.459045        0.205528         1.40857    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74558644     iterations=    11 aa     0.800607        0.392985       -0.762408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86058782     iterations=    24 aa      1.23109         1.61437        0.143363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45048612     iterations=     7 aa    -0.604865        -1.65208        -2.51622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86058782     iterations=     8 aa    -0.538874       -0.989200        0.475784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74558644     iterations=    11 aa     0.761613        0.448601       -0.620619    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24942972     iterations=     5 aa     0.276743        -1.98897       -0.170129E-01
guidesymopt> BEST orientation guidesym value     -20.94717213     for aa     -1.493826599         1.683622993        0.1199895572     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2204633     RMS=    0.6979827377E-02
guidesymcheck> mean and sd:         0.4509264132        0.3685596360 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0749992766        2.0749992766       -3.7709801012
guidesymcheck> mean and sd:         0.4208684693        0.2759820876 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.3323395340        2.0012544428       -3.2414744035
      62        1.3459341835        2.8059770029       -3.1771372674
guidesymcheck> suggest replacing atom       62 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62139 E=     -120.8960550956 steps=   79 RMS= 0.78127E-02                               t=     3746.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62140 E=     -120.8114829758 steps=   86 RMS= 0.64130E-02                               t=     3746.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62141 E=    -119.735550518982     steps=  145 RMS= 0.75514E-02 Markov E=    -121.220463344676     t=     3746.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62142 E=    -120.912328288175     steps=  127 RMS= 0.59351E-02 Markov E=    -121.220463344676     t=     3746.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62143 E=    -121.360934549335     steps=   89 RMS= 0.70524E-02 Markov E=    -121.220463344676     t=     3746.8
guidesymopt> initial guidesym value for identity orientation=    -19.97101317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86641224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48048815     iterations=    10 aa      2.55541         1.31157        0.853463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64016325     iterations=     8 aa      2.25006       -0.191154        -1.08800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39515771     iterations=    20 aa     0.194410         1.31653        -1.96640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01481705     iterations=     6 aa     0.504619E-01   -0.570412         3.02649    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86641224     iterations=    13 aa      1.30691         2.34971        -1.31304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08688155     iterations=    15 aa      2.55017       -0.790030       -0.556676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18286325     iterations=     9 aa    -0.548896        -1.11488       -0.498543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69775174     iterations=    20 aa     -1.95508        -1.15710       -0.369092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36418684     iterations=    10 aa      1.23246        0.234771        0.973960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88511293     iterations=    13 aa    -0.485158       -0.189315        -2.99551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18286325     iterations=    14 aa     -1.35729       -0.506921        -1.77601    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64016325     iterations=    10 aa     -1.05363       -0.397127       -0.856415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40439921     iterations=    16 aa    -0.369207         2.40335        0.722221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69775174     iterations=     9 aa      2.83214        -1.20596         1.41829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18298639     iterations=    18 aa     0.204495        0.204225        0.258370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44999758     iterations=     8 aa      1.43923        -1.35007       -0.455063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44999758     iterations=    14 aa    -0.958318        -2.38718        -1.75143    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86641224     iterations=    16 aa     -2.17389        -1.40689         1.21774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69775174     iterations=    11 aa     0.778633        -2.35411         1.01002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88455667     iterations=     5 aa    -0.678406         1.65589         1.99749    
guidesymopt> BEST orientation guidesym value     -20.86641224     for aa     0.5188130267E-01     2.413730397       -0.9485159435     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3609345     RMS=    0.7052431330E-02
guidesymcheck> mean and sd:         0.4314466659        0.3332470474 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4622027698        1.4622027698       -3.4463369868
       2        1.7642941160        1.7642941160       -3.5499873245
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62144 E=     -120.2606584553 steps=   69 RMS= 0.79477E-02                               t=     3746.9
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62145 E=     -120.2361457998 steps=   64 RMS= 0.65833E-02                               t=     3746.9
guidesymcheck> mean and sd:         0.4345293395        0.3236649578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9491623042        2.4287572408       -3.5887872259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62146 E=    -120.244005156369     steps=   65 RMS= 0.62720E-02 Markov E=    -121.360934549335     t=     3747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62147 E=    -120.442521351814     steps=   89 RMS= 0.79519E-02 Markov E=    -121.360934549335     t=     3747.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62148 E=    -120.375695263025     steps=   97 RMS= 0.56143E-02 Markov E=    -121.360934549335     t=     3747.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62149 E=    -120.656999351750     steps=   88 RMS= 0.56233E-02 Markov E=    -121.360934549335     t=     3747.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62150 E=    -121.333836888012     steps=   82 RMS= 0.57807E-02 Markov E=    -121.360934549335     t=     3747.2
guidesymopt> initial guidesym value for identity orientation=    -19.74594379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45849170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85713474     iterations=    16 aa      1.37369       -0.908265         1.56945    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82942378     iterations=    14 aa      1.46370         2.33321        -1.32909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09190125     iterations=    20 aa      1.56941         1.60488       -0.226660    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82942378     iterations=    11 aa     0.326238       -0.891734        -1.04731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24966769     iterations=    14 aa     -1.27828        0.361903        -2.00166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88313201     iterations=    11 aa     0.837621        0.256499        -3.10272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75799545     iterations=     8 aa    -0.387454E-01   -0.518147         2.67424    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82942378     iterations=     8 aa     0.188968       -0.962490        -1.33568    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09190125     iterations=     9 aa    -0.238062         2.32336        0.704279    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14062743     iterations=    20 aa      1.41900         2.40062         1.55441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14062743     iterations=    15 aa     0.247816         1.24902        -2.10973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14062743     iterations=    13 aa    -0.706319        0.744503       -0.411117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07091005     iterations=    24 aa     0.177817       -0.291086        -2.96663    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82942378     iterations=     7 aa     0.975036        0.420930E-01     1.29557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04561748     iterations=     9 aa     0.724190        -2.45565       -0.563377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24966769     iterations=    17 aa     0.815513        -1.17509         2.30097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08076021     iterations=    14 aa    -0.732068        0.963373       -0.854755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45849170     iterations=    19 aa     0.266869        -2.37466        0.862332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88787183     iterations=    13 aa     0.250854        -2.13684        -1.76046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75776277     iterations=    12 aa     -1.43347        0.153814         2.38516    
guidesymopt> BEST orientation guidesym value     -20.82942378     for aa     0.9750363797        0.4209299137E-01     1.295572317     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3338369     RMS=    0.5780717417E-02
guidesymcheck> mean and sd:         0.3856323089        0.2885640850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.2665068850        1.2665068850       -3.4615782930
guidesymcheck> mean and sd:         0.4146803474        0.3886778451 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.9457562614        2.9081599895       -3.3344963485
       2        1.9685805410        2.5012975352       -3.7720116818
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62151 E=     -121.2532888231 steps=   82 RMS= 0.44073E-02                               t=     3747.3
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62152 E=     -120.1209307553 steps=   93 RMS= 0.66650E-02                               t=     3747.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62153 E=    -120.478166313562     steps=  100 RMS= 0.68026E-02 Markov E=    -121.333836888012     t=     3747.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62154 E=    -119.829894985420     steps=  107 RMS= 0.72103E-02 Markov E=    -121.333836888012     t=     3747.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62155 E=    -121.579432081141     steps=   61 RMS= 0.73918E-02 Markov E=    -121.333836888012     t=     3747.5
guidesymopt> initial guidesym value for identity orientation=    -19.66114806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52465838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90793659     iterations=    10 aa      1.21797        -1.57169        0.631074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77623058     iterations=     5 aa    -0.631760         1.45757       -0.755909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88289115     iterations=    13 aa     -1.54020        0.719133         2.03759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02959557     iterations=    15 aa     0.687357         2.18433        0.665586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00355806     iterations=     9 aa     0.355796        0.653680        -2.29457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88280138     iterations=     7 aa      1.30505         2.99011       -0.200611    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52465838     iterations=    11 aa     -2.25457        0.467089        0.461182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69596941     iterations=    11 aa     -1.02303         1.11321        -1.66262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85964042     iterations=     9 aa    -0.961526E-01    -2.65099        0.917707    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52465838     iterations=    22 aa    -0.528605         2.31092       -0.723387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98593302     iterations=    12 aa     0.446343         1.25001        -2.36610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84828119     iterations=    10 aa     0.335335        0.112308         1.68776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90793659     iterations=    10 aa      1.36483        0.724688        -2.13761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65427986     iterations=     7 aa     0.582452        -1.15777         1.18873    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02959557     iterations=    20 aa    -0.444645       -0.856990        0.809921    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52465838     iterations=    16 aa     0.548624       -0.702874       -0.495543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00355806     iterations=    10 aa    -0.707946       -0.215792         2.26956    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22288826     iterations=    18 aa     0.582287        0.696149        0.332999E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.52465838     iterations=    13 aa     -2.03670        0.996869        0.199460    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52465838     iterations=    18 aa     0.947961        0.311409E-01     1.25690    
guidesymopt> BEST orientation guidesym value     -20.52465838     for aa     0.9479608897        0.3114087207E-01     1.256904808     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5794321     RMS=    0.7391770516E-02
guidesymcheck> mean and sd:         0.4441432195        0.3828771970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6869055683        1.6869055683       -3.8489470383
guidesymcheck> mean and sd:         0.4755162873        0.4618484548 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.9579204409        3.6448260092       -3.8489470383
      62        2.3599395678        3.6561269411       -3.3236952219
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62156 E=     -120.7843886341 steps=   75 RMS= 0.76159E-02                               t=     3747.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62157 E=     -120.9228147324 steps=  119 RMS= 0.54737E-02                               t=     3747.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62158 E=    -120.876636902530     steps=   86 RMS= 0.64091E-02 Markov E=    -121.579432081141     t=     3747.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62159 E=    -119.961298130366     steps=  123 RMS= 0.74312E-02 Markov E=    -121.579432081141     t=     3747.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62160 E=    -120.605342866271     steps=   68 RMS= 0.78601E-02 Markov E=    -121.579432081141     t=     3747.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62161 E=    -119.962054609602     steps=  168 RMS= 0.77153E-02 Markov E=    -121.579432081141     t=     3747.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62162 E=    -121.533725581062     steps=   76 RMS= 0.74901E-02 Markov E=    -121.579432081141     t=     3747.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62163 E=    -120.848217730680     steps=  129 RMS= 0.66989E-02 Markov E=    -121.579432081141     t=     3748.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62164 E=    -121.580105864575     steps=   52 RMS= 0.73112E-02 Markov E=    -121.579432081141     t=     3748.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62165 E=    -121.169796214844     steps=   93 RMS= 0.63557E-02 Markov E=    -121.580105864575     t=     3748.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62166 E=    -121.406414206909     steps=  106 RMS= 0.55351E-02 Markov E=    -121.580105864575     t=     3748.2
guidesymopt> initial guidesym value for identity orientation=    -20.04880714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92477198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34568265     iterations=    11 aa    -0.697324       -0.848178        0.645275E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02560174     iterations=    11 aa     -2.08624        0.679800       -0.877565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15897474     iterations=     7 aa     0.569652        0.572260        0.727018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18830367     iterations=    14 aa      3.25972        0.384541       -0.516525E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92477198     iterations=     9 aa    -0.457708        -1.10739        -2.39691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92102454     iterations=    10 aa      1.31967       -0.817081        0.262559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90063542     iterations=    11 aa    -0.128912        -2.53102         1.51726    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92477198     iterations=    12 aa     -2.29334        0.247002        0.574998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30124288     iterations=    22 aa     -2.40021        0.539915        -1.05700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77153764     iterations=    13 aa      1.69428       -0.214988       -0.904287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18830367     iterations=    13 aa    -0.171052        -3.13553        0.227173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34568265     iterations=    12 aa     0.737028E-01     2.15441        0.839064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93138290     iterations=     9 aa     -2.24404         1.70233        0.364199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54718408     iterations=     9 aa      1.47609       -0.404856E-01     2.63819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34568265     iterations=     7 aa     0.324798        -1.23417         1.73456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08534684     iterations=     9 aa     -1.29842        -1.43743       -0.808680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93138290     iterations=    18 aa     0.568971        0.503500E-01     2.82483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52282088     iterations=    15 aa      2.68498        0.376641        0.611005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52282088     iterations=    10 aa    -0.540167       -0.811848         3.28718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30124288     iterations=    11 aa     -2.28756         1.29924        -1.27820    
guidesymopt> BEST orientation guidesym value     -20.92477198     for aa    -0.4577079717        -1.107386205        -2.396909045     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4064142     RMS=    0.5535074396E-02
guidesymcheck> mean and sd:         0.3914330546        0.3303775095 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4203174303        0.4249555915 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        2.0109721916        2.7544722934       -3.0131881766
       2        2.0244512489        2.8390405217       -3.7997194964
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62167 E=     -120.5623377714 steps=   70 RMS= 0.63309E-02                               t=     3748.2
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62168 E=     -120.4392945931 steps=   79 RMS= 0.79716E-02                               t=     3748.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62169 E=    -120.294453441267     steps=   83 RMS= 0.58358E-02 Markov E=    -121.406414206909     t=     3748.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62170 E=    -120.602348474557     steps=   68 RMS= 0.60846E-02 Markov E=    -121.406414206909     t=     3748.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62171 E=    -121.543426103870     steps=   98 RMS= 0.77868E-02 Markov E=    -121.406414206909     t=     3748.4
guidesymopt> initial guidesym value for identity orientation=    -19.80699039    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20893894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20893894     iterations=     8 aa      1.04940       -0.285812        -2.19277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08151667     iterations=    22 aa     0.306205       -0.802196         2.47929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92545592     iterations=     6 aa     0.707897       -0.559829        -2.08205    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20893894     iterations=     8 aa     -1.66265        -1.56796       -0.172839    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55322649     iterations=    11 aa    -0.697657        -1.37856        -2.41810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90696818     iterations=     9 aa     0.500478         1.12653         1.23067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76851008     iterations=    10 aa      1.24745        -1.31416         1.31799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92444197     iterations=    15 aa      1.40633       -0.824106         1.61168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97630844     iterations=     8 aa     0.830832         1.25741        -1.92672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90424762     iterations=    10 aa     -1.26409        0.694846        -1.05580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67942533     iterations=     6 aa    -0.292782       -0.151902E-01     1.29098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92005851     iterations=    10 aa    -0.255983         1.82051        0.590431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27753841     iterations=    28 aa      1.11619        -2.30261       -0.470673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27753841     iterations=     7 aa    -0.694059       -0.265432         1.73957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92545592     iterations=     9 aa    -0.122626         3.21764        -1.14928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20591002     iterations=     9 aa      1.05841        -2.18232         1.41249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29084568     iterations=    11 aa     0.900757E-01    -1.01430         1.10856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46668854     iterations=    13 aa     0.895438       -0.382979        0.377675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09438365     iterations=     9 aa    -0.513401         1.15733        -1.46299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27753841     iterations=    15 aa      2.07806         1.90191        0.907397    
guidesymopt> BEST orientation guidesym value     -20.55322649     for aa    -0.6976565892        -1.378559034        -2.418103447     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5434261     RMS=    0.7786837017E-02
guidesymcheck> mean and sd:         0.5010478097        0.4437858402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.7071991994        2.7071991994       -3.7501268412
guidesymcheck> mean and sd:         0.4750314287        0.3775686359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8257425648        4.5329417642       -3.7501268412
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62172 E=    -120.386733338518     steps=   92 RMS= 0.71331E-02 Markov E=    -121.543426103870     t=     3748.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62173 E=    -119.622651422543     steps=   81 RMS= 0.75703E-02 Markov E=    -121.543426103870     t=     3748.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62174 E=    -121.571711455078     steps=  147 RMS= 0.79832E-02 Markov E=    -121.543426103870     t=     3748.6
guidesymopt> initial guidesym value for identity orientation=    -19.84009387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29679347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28938005     iterations=     9 aa     0.155487        0.168775         1.24767    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29679347     iterations=    22 aa    -0.263974        -2.11792        0.865671    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40811703     iterations=    28 aa    -0.150661        0.761076        -1.62776    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57242178     iterations=    10 aa     -2.06087       -0.931598         1.23230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05155545     iterations=    10 aa    -0.692333         1.00884        -1.07899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29679347     iterations=    13 aa    -0.735313        -1.93278        0.578874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40811703     iterations=    20 aa    -0.735891       -0.211380         1.53772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29679347     iterations=    10 aa     0.850974        0.733210       -0.623383E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05155545     iterations=    13 aa    -0.111617         1.40778        -1.96342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90969032     iterations=     9 aa    -0.122895        -1.35420        0.362241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01936375     iterations=    14 aa    -0.707614        0.110051        -1.47061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97068159     iterations=    17 aa     -1.46441        0.900354       -0.769991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97068159     iterations=    21 aa      1.42519        0.504142        0.612206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40811703     iterations=    17 aa     0.233879        0.889375        -2.47439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28938005     iterations=    15 aa     0.180726        0.127266        0.823865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01936375     iterations=    16 aa      2.57433       -0.140747       -0.536334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76726989     iterations=     9 aa     0.264809       -0.293737         2.78399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40811703     iterations=    18 aa    -0.427716        0.561900       -0.759994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90969032     iterations=    14 aa    -0.752828         1.75478        0.997856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99629853     iterations=    10 aa     0.202780         2.24190         1.74592    
guidesymopt> BEST orientation guidesym value     -20.57242178     for aa     -2.060870281       -0.9315975184         1.232304362     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5717115     RMS=    0.7983187265E-02
guidesymcheck> mean and sd:         0.4913407514        0.4140755678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9162687492        1.9162687492       -3.7765161475
guidesymcheck> mean and sd:         0.4909257304        0.4184491830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.4601664424        4.3764351916       -3.7765161475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62175 E=    -120.885627633349     steps=   72 RMS= 0.74278E-02 Markov E=    -121.571711455078     t=     3748.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62176 E=    -120.628327722917     steps=   55 RMS= 0.74331E-02 Markov E=    -121.571711455078     t=     3748.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62177 E=    -121.544731278210     steps=   49 RMS= 0.60233E-02 Markov E=    -121.571711455078     t=     3748.8
guidesymopt> initial guidesym value for identity orientation=    -19.79803333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30588824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97636549     iterations=     8 aa      1.15036        -1.14290        -1.18410    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30588824     iterations=    28 aa      1.26703       -0.543764        -2.02293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62595936     iterations=    11 aa     -1.29825         1.54981       -0.348194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26825394     iterations=    19 aa     0.221850       -0.471582E-01   -0.908765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09806358     iterations=    27 aa     -1.70138        -1.50980         1.82698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03482811     iterations=     7 aa      1.87633         1.10938         1.11305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09806358     iterations=     8 aa     -1.55839        -1.81751         1.95201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03821244     iterations=     8 aa    -0.584091        -2.24851        -1.36206    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62595936     iterations=     9 aa     0.876362E-01    -1.28653        -1.58382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88241461     iterations=    10 aa      2.43098        0.168794       -0.159873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26825394     iterations=    15 aa     0.217376        0.302645E-01   -0.216075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94416564     iterations=    15 aa     -2.03529         1.04181         1.81187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97998145     iterations=    11 aa      2.14562        -2.28941         1.13060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97636549     iterations=     8 aa     -1.62266       -0.321704        0.351936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96869973     iterations=    14 aa     -1.18537        -1.04544        -1.45330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02521270     iterations=    16 aa     0.267115       -0.814204         2.42163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26992189     iterations=    15 aa      1.62492         1.47834       -0.613213E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03482811     iterations=    18 aa      1.71458        -1.01407       -0.218787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96869973     iterations=     7 aa    -0.452294         1.68517        0.316300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22648450     iterations=    22 aa     -1.95317        -1.09354       -0.171572    
guidesymopt> BEST orientation guidesym value     -20.62595936     for aa     0.8763620591E-01    -1.286527068        -1.583817393     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5447313     RMS=    0.6023278492E-02
guidesymcheck> mean and sd:         0.4887908633        0.4149855310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.3776311077        2.3776311077       -3.7561088024
guidesymcheck> mean and sd:         0.4866699917        0.4097914490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8418063210        4.2194374286       -3.7561088024
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62178 E=    -120.771574655304     steps=   66 RMS= 0.46201E-02 Markov E=    -121.544731278210     t=     3748.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62179 E=    -120.001894712098     steps=  113 RMS= 0.68570E-02 Markov E=    -121.544731278210     t=     3748.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62180 E=    -120.288089660885     steps=   77 RMS= 0.79061E-02 Markov E=    -121.544731278210     t=     3749.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62181 E=    -119.785621809962     steps=  108 RMS= 0.79793E-02 Markov E=    -121.544731278210     t=     3749.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62182 E=    -120.279201907995     steps=   94 RMS= 0.72766E-02 Markov E=    -121.544731278210     t=     3749.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62183 E=    -119.828008031446     steps=   91 RMS= 0.73532E-02 Markov E=    -121.544731278210     t=     3749.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62184 E=    -121.322747823222     steps=   72 RMS= 0.65969E-02 Markov E=    -121.544731278210     t=     3749.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62185 E=    -121.320950303952     steps=   67 RMS= 0.67703E-02 Markov E=    -121.544731278210     t=     3749.2
guidesymopt> initial guidesym value for identity orientation=    -19.94950876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40978285    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40978285     iterations=    15 aa     -2.29828        0.731094        -1.31671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81575323     iterations=     7 aa     0.506358         2.83784        0.167595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02248140     iterations=    11 aa    -0.935553E-01     1.70211       -0.857428E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18619782     iterations=    12 aa     0.997133        0.565214        -1.48066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05323644     iterations=    11 aa     0.239426         2.34695        -2.24347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02248140     iterations=    18 aa      1.10922         1.46598        -1.10833    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40978285     iterations=    15 aa    -0.333234         1.19443         1.73505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02248140     iterations=     8 aa      1.78972       -0.334757         1.98959    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72790372     iterations=    12 aa     -1.90709        -1.40949         1.43727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40978285     iterations=     9 aa     0.255269        -2.21673        0.962203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07706103     iterations=    15 aa     -1.45080         2.05081        -1.63599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39951991     iterations=    13 aa    -0.775197       -0.601568       -0.241197    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87789367     iterations=    13 aa    -0.151437         1.77026         1.76243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17568710     iterations=    14 aa     0.169062        0.152694        0.951369    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40978285     iterations=    26 aa     -2.17334       -0.317224       -0.859766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40978285     iterations=    20 aa     -1.80178        -1.07587       -0.402189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18619782     iterations=     8 aa     0.826257        -2.03840        0.723148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47844340     iterations=    10 aa     -1.08753       -0.967942E-01    -1.75484    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72790372     iterations=    17 aa      1.13187       -0.278511        0.616781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05459492     iterations=    16 aa    -0.994770        0.676810       -0.468302    
guidesymopt> BEST orientation guidesym value     -20.72790372     for aa      1.131866657       -0.2785110694        0.6167806713     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3209503     RMS=    0.6770258770E-02
guidesymcheck> mean and sd:         0.4791068649        0.3858897363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9993029504        1.9993029504       -3.8229529547
guidesymcheck> mean and sd:         0.4884500504        0.4097777679 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62186 E=    -121.310423069121     steps=   69 RMS= 0.77888E-02 Markov E=    -121.320950303952     t=     3749.3
guidesymopt> initial guidesym value for identity orientation=    -19.98102228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31064468    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70724340     iterations=    26 aa     -2.10238       -0.243473        0.876288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10844170     iterations=    10 aa     0.308754E-01   -0.780063         1.89719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19803865     iterations=    15 aa      1.86874        0.535514       -0.769426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25426583     iterations=    11 aa      1.99432        -2.53998        0.323344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33761223     iterations=    13 aa    -0.108562        0.790090        -1.68903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09269138     iterations=     8 aa      1.71938        0.762296         1.76435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30940181     iterations=     8 aa      2.63705        0.277581        0.750624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93144287     iterations=    13 aa      1.06931       -0.782752         1.32426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25426583     iterations=    13 aa     -2.59342         1.42748       -0.212240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33761223     iterations=    13 aa    -0.621995        0.323993        0.132023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35201053     iterations=     5 aa     -1.23202        0.662500        -2.73626    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70724340     iterations=    11 aa     -2.06878        0.798805E-01    0.691429    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70724340     iterations=    23 aa     -2.08970       -0.745584E-01    0.781451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41120106     iterations=    16 aa     -1.74985        -1.06027       -0.286868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29250947     iterations=     9 aa     -1.05000       -0.219150         2.12807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05281415     iterations=     8 aa    -0.939415         1.48562        0.642730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10625701     iterations=    10 aa     0.268683        -1.92306        0.122835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59743743     iterations=    12 aa     0.551518         2.46651        -1.15787    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95601781     iterations=    12 aa      1.62424        -2.22421       -0.897959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35201053     iterations=    18 aa    -0.638129       -0.704785       -0.376980    
guidesymopt> BEST orientation guidesym value     -20.70724340     for aa     -2.102376426       -0.2434731732        0.8762884993     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3104231     RMS=    0.7788825153E-02
guidesymcheck> mean and sd:         0.5012794891        0.4358829735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4978022549        0.4096724117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.1024338258        3.7456921199       -3.8302644364
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62187 E=    -120.708416321650     steps=  122 RMS= 0.66329E-02 Markov E=    -121.310423069121     t=     3749.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62188 E=    -121.310550530458     steps=   63 RMS= 0.65171E-02 Markov E=    -121.310423069121     t=     3749.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62189 E=    -119.228647067919     steps=   73 RMS= 0.79473E-02 Markov E=    -121.310550530458     t=     3749.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62190 E=    -120.172379952058     steps=   76 RMS= 0.78503E-02 Markov E=    -121.310550530458     t=     3749.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62191 E=    -120.783923493755     steps=   73 RMS= 0.74954E-02 Markov E=    -121.310550530458     t=     3749.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62192 E=    -120.093219557073     steps=  114 RMS= 0.78932E-02 Markov E=    -121.310550530458     t=     3749.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62193 E=    -120.114043073924     steps=  138 RMS= 0.74238E-02 Markov E=    -121.310550530458     t=     3749.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62194 E=    -121.310724597968     steps=   89 RMS= 0.72984E-02 Markov E=    -121.310550530458     t=     3749.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62195 E=    -119.502777010916     steps=  100 RMS= 0.61139E-02 Markov E=    -121.310724597968     t=     3749.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62196 E=    -119.853881864994     steps=   72 RMS= 0.75314E-02 Markov E=    -121.310724597968     t=     3749.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62197 E=    -120.449726878896     steps=   92 RMS= 0.65128E-02 Markov E=    -121.310724597968     t=     3749.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62198 E=    -120.452610067562     steps=  128 RMS= 0.61748E-02 Markov E=    -121.310724597968     t=     3750.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62199 E=    -120.562831330889     steps=   83 RMS= 0.74286E-02 Markov E=    -121.310724597968     t=     3750.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62200 E=    -121.310532663118     steps=  146 RMS= 0.76674E-02 Markov E=    -121.310724597968     t=     3750.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62201 E=    -121.058312244958     steps=   60 RMS= 0.74681E-02 Markov E=    -121.310532663118     t=     3750.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62202 E=    -120.334493463683     steps=  139 RMS= 0.72565E-02 Markov E=    -121.310532663118     t=     3750.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62203 E=    -120.723917940767     steps=  144 RMS= 0.73812E-02 Markov E=    -121.310532663118     t=     3750.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62204 E=    -121.398990625872     steps=   94 RMS= 0.57753E-02 Markov E=    -121.310532663118     t=     3750.4
guidesymopt> initial guidesym value for identity orientation=    -20.03416446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50817542    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60938480     iterations=    19 aa      2.45322        0.862350        0.731304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27417441     iterations=     9 aa    -0.788027        -1.10981       -0.636042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50817542     iterations=     6 aa    -0.683430         1.27317         2.24705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23612890     iterations=    12 aa    -0.431607         1.22174        -1.47075    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17835854     iterations=     9 aa     0.686233         1.63584       -0.637957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43853404     iterations=    11 aa     -2.51297         1.57188       -0.264889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50817542     iterations=    13 aa    -0.696641         1.27197         2.26052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43853404     iterations=    16 aa    -0.469295         3.11024       -0.382039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50817542     iterations=     9 aa    -0.133109         1.25183         1.60288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11890869     iterations=    13 aa    -0.655672        -1.90093       -0.795003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31578961     iterations=    16 aa     -1.13881        -1.16533         2.55152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46800870     iterations=    13 aa    -0.652198         2.23416       -0.375916    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76052355     iterations=     6 aa    -0.686213        -1.22833        -2.62372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60938480     iterations=     9 aa    -0.660194       -0.690044         2.55346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34119358     iterations=     8 aa     -2.41945         1.53103         1.12354    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76052355     iterations=    13 aa     -2.25485       -0.610793        0.951135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46486293     iterations=    13 aa     0.804690        0.437099       -0.281375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43853404     iterations=     9 aa     -1.95880         2.29701       -0.333020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17033216     iterations=    24 aa      1.33000        -1.17236        -1.22113    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76052355     iterations=     7 aa     -2.05125        0.727080        0.301026    
guidesymopt> BEST orientation guidesym value     -20.76052355     for aa    -0.6862131132        -1.228332321        -2.623717468     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3989906     RMS=    0.5775299308E-02
guidesymcheck> mean and sd:         0.4639553312        0.3596551781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8792349519        1.8792349519       -3.7399703725
guidesymcheck> mean and sd:         0.4686255966        0.3544051088 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5736737744        3.0068592731       -3.5050188723
       2        1.6113418540        3.4905768059       -3.7399703725
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62205 E=     -120.2331381601 steps=   45 RMS= 0.57729E-02                               t=     3750.5
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62206 E=     -120.4504048767 steps=   91 RMS= 0.57548E-02                               t=     3750.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62207 E=    -119.738656410160     steps=   86 RMS= 0.71987E-02 Markov E=    -121.398990625872     t=     3750.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62208 E=    -121.398868187769     steps=   68 RMS= 0.64735E-02 Markov E=    -121.398990625872     t=     3750.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62209 E=    -120.189522389259     steps=   89 RMS= 0.66690E-02 Markov E=    -121.398868187769     t=     3750.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62210 E=    -121.551544924763     steps=   68 RMS= 0.68369E-02 Markov E=    -121.398868187769     t=     3750.7
guidesymopt> initial guidesym value for identity orientation=    -19.89564712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39535391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99426337     iterations=    12 aa      1.15225        -1.65239        0.995784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84198688     iterations=    12 aa     -1.91328        0.149042         1.97960    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39535391     iterations=     8 aa    -0.306216        -2.10496        0.831281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24414827     iterations=     6 aa     -1.09941       -0.918591E-01    -1.72905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03217494     iterations=     7 aa    -0.230488E-01     1.73019       -0.217597E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91327887     iterations=    13 aa     -1.23389        0.748191       -0.616666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79933653     iterations=    13 aa      1.63566       -0.497987        -1.24997    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58246439     iterations=    12 aa     -2.13310        -1.23829         1.18182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24414827     iterations=     9 aa    -0.888464       -0.463800        -1.01031    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58246439     iterations=    11 aa     -1.63183        -2.20673         1.45605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10369343     iterations=    21 aa     -1.26025       -0.596411         2.00623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30912688     iterations=     8 aa     -2.41846        0.394406        0.732211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47913875     iterations=    15 aa    -0.737879       -0.189573         1.50634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07611441     iterations=    12 aa     0.288121         1.83072        0.628888E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.58246439     iterations=    15 aa     0.371078         2.43647        -1.17898    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.58246439     iterations=     8 aa     0.735191       -0.645460       -0.222075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10804835     iterations=    33 aa     0.874394         1.82999         1.30840    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58246439     iterations=    11 aa      1.05443        0.155224         1.36234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03217494     iterations=     9 aa     -2.41062       -0.121719         2.05593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57652727     iterations=    11 aa     0.310727        -1.19520        -1.30277    
guidesymopt> BEST orientation guidesym value     -20.58246439     for aa     0.7351909645       -0.6454595118       -0.2220753421     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5515449     RMS=    0.6836880724E-02
guidesymcheck> mean and sd:         0.4789979604        0.3738151779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9137406522        1.9137406522       -3.7733789865
guidesymcheck> mean and sd:         0.4821801063        0.3665247356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6740368163        3.5877774685       -3.7733789865
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62211 E=    -120.828716626644     steps=   78 RMS= 0.60256E-02 Markov E=    -121.551544924763     t=     3750.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62212 E=    -120.196914388171     steps=  178 RMS= 0.77257E-02 Markov E=    -121.551544924763     t=     3750.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62213 E=    -119.556965272862     steps=  130 RMS= 0.76101E-02 Markov E=    -121.551544924763     t=     3751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62214 E=    -121.550995793116     steps=   91 RMS= 0.65401E-02 Markov E=    -121.551544924763     t=     3751.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62215 E=    -120.773760818897     steps=   60 RMS= 0.53949E-02 Markov E=    -121.550995793116     t=     3751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62216 E=    -120.912871947496     steps=   68 RMS= 0.78226E-02 Markov E=    -121.550995793116     t=     3751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62217 E=    -120.572786126561     steps=   82 RMS= 0.69957E-02 Markov E=    -121.550995793116     t=     3751.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62218 E=    -120.525020234924     steps=   68 RMS= 0.55545E-02 Markov E=    -121.550995793116     t=     3751.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62219 E=    -120.324965506524     steps=  101 RMS= 0.79770E-02 Markov E=    -121.550995793116     t=     3751.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62220 E=    -120.189180758364     steps=   97 RMS= 0.54385E-02 Markov E=    -121.550995793116     t=     3751.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62221 E=    -121.557600894712     steps=   92 RMS= 0.57159E-02 Markov E=    -121.550995793116     t=     3751.3
guidesymopt> initial guidesym value for identity orientation=    -19.92613533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38084203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38084203     iterations=    12 aa     -2.07274       -0.416711       -0.709287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85722840     iterations=    18 aa     -2.34886        0.162465         1.60266    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38084203     iterations=    10 aa    -0.622773         1.27212         2.18224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30398779     iterations=     6 aa      2.08890         1.90140        -1.20590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92847035     iterations=     9 aa     0.416820        -1.88578       -0.620602E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30398779     iterations=    10 aa      2.25289         1.78277        -1.23115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01052778     iterations=    15 aa      1.62687         1.10350        -1.41593    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18837253     iterations=     6 aa     -1.22299        0.756354        -2.79803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09608534     iterations=    11 aa     0.178620        -2.33598         1.41777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04828457     iterations=    16 aa      1.58580        -1.23196       -0.381744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38084203     iterations=     8 aa     0.777774        0.784598        0.283481E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54494561     iterations=     8 aa     0.646754       -0.961036       -0.689763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22902029     iterations=    18 aa     -2.36895         1.80315       -0.266196    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43292684     iterations=    10 aa     -2.34829        -2.13057        -1.06594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09087279     iterations=    19 aa     0.877828         1.83131         1.31297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52312902     iterations=    22 aa     -1.30072         1.76473       -0.372365    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00560165     iterations=    15 aa      1.41739       -0.462431       -0.446571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04828457     iterations=     7 aa     0.432929         1.57299        -2.49572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08643431     iterations=    11 aa     -1.53924       -0.335943        -1.92521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22902029     iterations=    17 aa      2.22256         2.47089       -0.229883    
guidesymopt> BEST orientation guidesym value     -20.54494561     for aa     0.6467537590       -0.9610363879       -0.6897630183     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5576009     RMS=    0.5715916297E-02
guidesymcheck> mean and sd:         0.5107192943        0.4164363953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.4343222732        2.4343222732       -3.7715426709
guidesymcheck> mean and sd:         0.5135024436        0.4244349920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8413642469        4.2756865201       -3.7715426709
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62222 E=    -120.576239972362     steps=   88 RMS= 0.60154E-02 Markov E=    -121.557600894712     t=     3751.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62223 E=    -120.490770022520     steps=  156 RMS= 0.72102E-02 Markov E=    -121.557600894712     t=     3751.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62224 E=    -119.884644950686     steps=   70 RMS= 0.72192E-02 Markov E=    -121.557600894712     t=     3751.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62225 E=    -121.551742977004     steps=   69 RMS= 0.65386E-02 Markov E=    -121.557600894712     t=     3751.6
guidesymopt> initial guidesym value for identity orientation=    -19.91545246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37973178    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37973178     iterations=    14 aa      1.73042        -1.97181         1.62173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37973178     iterations=    11 aa      1.12144        0.284120       -0.939311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12081629     iterations=     7 aa    -0.825604E-01     1.42411         2.03525    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57627915     iterations=    11 aa     -2.26127       -0.131948        0.738144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37973178     iterations=    14 aa     0.370849         1.08462        0.832801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07802698     iterations=    13 aa      1.82029        0.925524        -1.20732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30503875     iterations=     8 aa      2.84538        -1.67435        0.261142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74692439     iterations=     9 aa      1.21783        -2.43798        0.634664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02569328     iterations=    14 aa    -0.424579         1.68750        0.320773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19594077     iterations=     6 aa     0.969608E-01     1.95644        0.896787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47630455     iterations=    12 aa    -0.709466       -0.646114E-02     1.02131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94740681     iterations=     7 aa     0.363640        -2.93048        -1.18477    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.57627915     iterations=    10 aa     -1.88490         1.06821        0.993645E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24281246     iterations=    20 aa     0.157884        0.914473        -1.53069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19594077     iterations=     9 aa     -1.14310       -0.637148       -0.606852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30503875     iterations=    10 aa     -2.89916        0.351591       -0.111871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97074991     iterations=     5 aa    -0.964267        -1.79324       -0.722110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08203435     iterations=    13 aa     -1.23070       -0.662288         2.06897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19594077     iterations=    10 aa     -1.50724        0.498678        -1.96385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19231085     iterations=     6 aa    -0.551330E-01   -0.736100         1.59590    
guidesymopt> BEST orientation guidesym value     -20.57627915     for aa     -1.884895756         1.068208026        0.9936454718E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5517430     RMS=    0.6538570485E-02
guidesymcheck> mean and sd:         0.4815167396        0.3645953565 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7284432642        1.7284432642       -3.7751946499
guidesymcheck> mean and sd:         0.4804594500        0.3730100815 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.9731444802        3.7015877444       -3.7751946499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62226 E=    -120.515533626749     steps=  108 RMS= 0.62771E-02 Markov E=    -121.551742977004     t=     3751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62227 E=    -121.551664694092     steps=   72 RMS= 0.58337E-02 Markov E=    -121.551742977004     t=     3751.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62228 E=    -120.392434830914     steps=  106 RMS= 0.63929E-02 Markov E=    -121.551664694092     t=     3751.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62229 E=    -121.030027537973     steps=  135 RMS= 0.60175E-02 Markov E=    -121.551664694092     t=     3751.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62230 E=    -121.551197584112     steps=  113 RMS= 0.76248E-02 Markov E=    -121.551664694092     t=     3752.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62231 E=    -121.285922884436     steps=   92 RMS= 0.61967E-02 Markov E=    -121.551197584112     t=     3752.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62232 E=    -121.368060074200     steps=   86 RMS= 0.69690E-02 Markov E=    -121.551197584112     t=     3752.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62233 E=    -120.946033598277     steps=  121 RMS= 0.79077E-02 Markov E=    -121.551197584112     t=     3752.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62234 E=    -120.033026927514     steps=   84 RMS= 0.60205E-02 Markov E=    -121.551197584112     t=     3752.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62235 E=    -120.463535417582     steps=   72 RMS= 0.60786E-02 Markov E=    -121.551197584112     t=     3752.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62236 E=    -120.641252624778     steps=   91 RMS= 0.71064E-02 Markov E=    -121.551197584112     t=     3752.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62237 E=    -119.691583978052     steps=   73 RMS= 0.70289E-02 Markov E=    -121.551197584112     t=     3752.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62238 E=    -120.160744203691     steps=  129 RMS= 0.54313E-02 Markov E=    -121.551197584112     t=     3752.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62239 E=    -118.923095844603     steps=   87 RMS= 0.65689E-02 Markov E=    -121.551197584112     t=     3752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62240 E=    -121.282930127914     steps=   56 RMS= 0.76448E-02 Markov E=    -121.551197584112     t=     3752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62241 E=    -121.156253072218     steps=   90 RMS= 0.50293E-02 Markov E=    -121.551197584112     t=     3752.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62242 E=    -121.550396397273     steps=   86 RMS= 0.76873E-02 Markov E=    -121.551197584112     t=     3752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62243 E=    -120.128369804626     steps=   81 RMS= 0.60966E-02 Markov E=    -121.550396397273     t=     3752.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62244 E=    -120.215797628178     steps=  161 RMS= 0.62074E-02 Markov E=    -121.550396397273     t=     3752.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62245 E=    -119.080927152935     steps=   67 RMS= 0.79574E-02 Markov E=    -121.550396397273     t=     3752.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62246 E=    -120.945504232095     steps=   68 RMS= 0.72156E-02 Markov E=    -121.550396397273     t=     3752.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62247 E=    -119.678894714990     steps=   95 RMS= 0.68189E-02 Markov E=    -121.550396397273     t=     3752.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62248 E=    -120.916535795506     steps=   78 RMS= 0.72471E-02 Markov E=    -121.550396397273     t=     3752.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62249 E=    -121.550374940958     steps=   68 RMS= 0.75712E-02 Markov E=    -121.550396397273     t=     3753.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62250 E=    -121.513689965608     steps=   79 RMS= 0.65647E-02 Markov E=    -121.550374940958     t=     3753.0
guidesymopt> initial guidesym value for identity orientation=    -19.88701072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44513300    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44513300     iterations=    12 aa    -0.776270         1.31433         2.34264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22086180     iterations=    10 aa     -1.23521         2.31318        0.847663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19977993     iterations=     8 aa     -1.45818         2.08917        -1.64471    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44513300     iterations=    10 aa     0.868063        0.732622       -0.673734E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20054728     iterations=    13 aa    -0.904646        0.196167        0.887813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99859488     iterations=    12 aa     -2.35869       -0.869974        -1.72222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08198010     iterations=    14 aa      1.44006        -1.23352        0.203361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22086180     iterations=    10 aa     0.848998         2.26111        0.143216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32195384     iterations=    15 aa    -0.499132         2.30644       -0.445985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32932192     iterations=    14 aa      1.61412         1.49297        0.154314E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29482206     iterations=    18 aa     0.340045        0.904116        0.975294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19977993     iterations=     7 aa     -2.06898        0.355671       -0.855694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32195384     iterations=     9 aa     0.986790        0.176166         2.02846    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.44513300     iterations=    13 aa      1.19526        0.144995        -1.09378    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.44513300     iterations=    12 aa     0.433433         1.08862        0.804017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19977993     iterations=    15 aa     0.590279         1.05094        0.971065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20368022     iterations=    15 aa     0.561601       -0.982144         1.95932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42562827     iterations=    16 aa    -0.752456       -0.104690         1.32802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95956190     iterations=    11 aa     -1.43206         1.01326       -0.855168    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52790927     iterations=    16 aa     0.441149         2.42399        -1.21542    
guidesymopt> BEST orientation guidesym value     -20.52790927     for aa     0.4411494245         2.423987703        -1.215415768     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5136900     RMS=    0.6564715981E-02
guidesymcheck> mean and sd:         0.4743198612        0.3393574271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5863979189        1.5863979189       -3.8058859662
guidesymcheck> mean and sd:         0.4779458366        0.3664842671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.1094159590        3.6958138779       -3.8058859662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62251 E=    -120.825703179323     steps=   65 RMS= 0.78993E-02 Markov E=    -121.513689965608     t=     3753.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62252 E=    -120.967510034328     steps=   86 RMS= 0.71923E-02 Markov E=    -121.513689965608     t=     3753.1
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62253 E=    -119.293043385760     steps=  173 RMS= 0.64102E-02 Markov E=    -121.513689965608     t=     3753.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62254 E=    -120.271249758555     steps=   88 RMS= 0.79042E-02 Markov E=    -121.513689965608     t=     3753.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62255 E=    -121.544840150332     steps=   72 RMS= 0.79557E-02 Markov E=    -121.513689965608     t=     3753.3
guidesymopt> initial guidesym value for identity orientation=    -19.77461604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29811856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28245046     iterations=     8 aa    -0.323382       -0.914853        0.319501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97306607     iterations=     9 aa    -0.541913         1.66309        0.394559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18151275     iterations=    12 aa     -1.38932        -2.64031        0.243503    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39275284     iterations=    14 aa    -0.316922        0.667053        -1.11647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24004327     iterations=    13 aa    -0.890464       -0.390918       -0.714125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24004327     iterations=     9 aa    -0.929982       -0.319733       -0.865669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12357566     iterations=     7 aa    -0.949986        0.979561E-01    -2.25138    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39275284     iterations=    24 aa    -0.566794        0.409902       -0.157501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76606719     iterations=    12 aa      1.93068       -0.420539         1.69729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04701934     iterations=    16 aa    -0.904164        0.700216        0.706039E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15314482     iterations=     6 aa     -1.68486        -1.57118         1.85684    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91541419     iterations=     7 aa     -1.74674       -0.227875         2.68921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12357566     iterations=    10 aa    -0.532117       -0.545894       -0.560649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04056180     iterations=    13 aa      1.92035        -1.70144        -1.89300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00297909     iterations=     5 aa     -2.02593         1.95123       -0.135731    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.39275284     iterations=    10 aa      2.28041         1.43436        0.877083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24004327     iterations=    12 aa      1.91464         1.10212       -0.312351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24004327     iterations=    13 aa    -0.724724       -0.616171       -0.177773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91541419     iterations=    14 aa      1.48343        0.454012        -2.31801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15786743     iterations=     8 aa      2.33895        0.703375        0.992045    
guidesymopt> BEST orientation guidesym value     -20.39275284     for aa    -0.3169218338        0.6670533291        -1.116466549     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5448402     RMS=    0.7955710841E-02
guidesymcheck> mean and sd:         0.5214554272        0.4672676934 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.9250611403        1.9250611403       -3.5271819293
      46        2.4727721957        2.4727721957       -3.2091826519
guidesymcheck> suggest replacing atom       46 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62256 E=     -121.1861818942 steps=   88 RMS= 0.58948E-02                               t=     3753.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62257 E=     -120.7900844025 steps=   77 RMS= 0.55340E-02                               t=     3753.5
guidesymcheck> mean and sd:         0.5275903739        0.5187492879 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.1453409478        3.0300373564       -3.5567505730
      54        3.1320638895        3.4168299961       -3.6647321327
guidesymcheck> suggest replacing atom       54 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62258 E=     -121.5190831229 steps=   73 RMS= 0.58299E-02                               t=     3753.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62259 E=     -121.5717547499 steps=   89 RMS= 0.75600E-02                               t=     3753.6
guidesymcheck> new minimum improves the energy from     -121.5448402     to     -121.5717547    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62260 E=    -120.378335992617     steps=  104 RMS= 0.76838E-02 Markov E=    -121.571754749890     t=     3753.6
guidesymopt> initial guidesym value for identity orientation=    -19.82801206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30324236    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85661229     iterations=    12 aa    -0.885555        -1.84292       -0.907294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18650437     iterations=    12 aa     0.106611       -0.294537        -2.86346    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91122468     iterations=    11 aa     0.791212E-01     2.14119         2.25007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21257096     iterations=    13 aa     -2.14912       -0.687112       -0.370418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24598389     iterations=     8 aa      1.57220         1.52254       -0.324026    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45114455     iterations=     9 aa      1.95509         2.03273        0.976398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76394594     iterations=     8 aa     0.120945       -0.257160         1.98416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18650437     iterations=    18 aa     -2.89864        0.483703       -0.118611    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54300358     iterations=    11 aa      1.09937       -0.322546        0.522628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88497683     iterations=    11 aa      1.78954        0.817020         1.79873    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97498483     iterations=    17 aa      1.72029       -0.491225         1.98452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97498483     iterations=     7 aa    -0.111150        -1.41651       -0.184742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00196969     iterations=     7 aa     -1.29217       -0.418933        0.279580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18650437     iterations=    12 aa     0.623268E-01    0.261376         2.23094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82287319     iterations=     9 aa     0.238203         1.96169        -2.31807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93071331     iterations=    10 aa     0.242158        -1.94853        0.978917E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99529302     iterations=     8 aa     0.610571       -0.797618        -2.65611    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54300358     iterations=    10 aa     -1.45469         1.39991       -0.238390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24598389     iterations=     9 aa    -0.933607       -0.437377        -1.12787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08248742     iterations=    11 aa      1.57412         1.03837       -0.400326    
guidesymopt> BEST orientation guidesym value     -20.54300358     for aa     -1.454692089         1.399908277       -0.2383900433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5717547     RMS=    0.7683760952E-02
guidesymcheck> mean and sd:         0.4933859103        0.4081980420 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4811684657        0.4081088620 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.5091450052        4.1291260870       -3.7757524194
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62261 E=    -121.602004466497     steps=   87 RMS= 0.60332E-02 Markov E=    -121.571754749890     t=     3753.7
guidesymopt> initial guidesym value for identity orientation=    -19.84567291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31803979    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94328612     iterations=    19 aa     0.439262        -1.83986        -1.98949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01483428     iterations=    25 aa      2.08369        0.990217         1.64807    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18725646     iterations=    12 aa     -2.92575        0.252790       -0.822074E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18725646     iterations=    15 aa    -0.501208         3.08787       -0.331692    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.39797418     iterations=    19 aa     0.114493        0.864975        -2.23533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18725646     iterations=     8 aa     0.921607E-01    0.235015         2.02349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35461833     iterations=    10 aa      1.55543        -2.53591        -1.48974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20405573     iterations=    13 aa    -0.482504        0.565688       -0.586534E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87473994     iterations=    12 aa    -0.653693        -1.90598       -0.802928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50220277     iterations=    20 aa    -0.562071        -1.19706        -2.49932    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97328948     iterations=    12 aa     0.679596         2.67018         1.77120    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.51527541     iterations=    11 aa      1.14809        0.892628         2.15749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96056148     iterations=    14 aa     0.824070         1.59150       -0.751036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39797418     iterations=    20 aa    -0.310517        0.665359        -1.16272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31803979     iterations=    11 aa      1.27035       -0.357325        -1.78667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31803979     iterations=    11 aa     0.902690        0.670636       -0.188062    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51527541     iterations=     9 aa     -1.38375         1.46554       -0.288979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39797418     iterations=    15 aa      2.33081       -0.781979        0.178959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18725646     iterations=    14 aa     0.767372E-01    0.247971         2.16983    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35461833     iterations=    20 aa    -0.947481         1.14089        -2.89404    
guidesymopt> BEST orientation guidesym value     -20.51527541     for aa      1.148086499        0.8926276262         2.157487417     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6020045     RMS=    0.6033161795E-02
guidesymcheck> mean and sd:         0.4954423529        0.3992877020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.3147794608        2.3147794608       -3.7787380320
guidesymcheck> mean and sd:         0.5028949043        0.4165502275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.7949111991        4.1096906599       -3.7787380320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62262 E=    -121.419868127732     steps=   82 RMS= 0.76266E-02 Markov E=    -121.602004466497     t=     3753.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62263 E=    -120.176471938909     steps=   68 RMS= 0.61904E-02 Markov E=    -121.602004466497     t=     3753.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62264 E=    -120.803157145768     steps=   61 RMS= 0.75994E-02 Markov E=    -121.602004466497     t=     3753.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62265 E=    -120.016354660594     steps=  123 RMS= 0.76214E-02 Markov E=    -121.602004466497     t=     3753.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62266 E=    -120.503441734112     steps=   87 RMS= 0.61288E-02 Markov E=    -121.602004466497     t=     3754.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62267 E=    -121.409032342621     steps=   61 RMS= 0.65183E-02 Markov E=    -121.602004466497     t=     3754.0
guidesymopt> initial guidesym value for identity orientation=    -20.06045391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54357588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63864558     iterations=    19 aa    -0.199680         2.20108        -1.07713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51208099     iterations=    11 aa     -1.63520         1.62904        0.137522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57277531     iterations=     8 aa      2.48273       -0.137670        0.420588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08799785     iterations=     8 aa     0.135458       -0.298644         2.25066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54357588     iterations=    17 aa     -1.45981        -1.41247        0.725085E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28509752     iterations=    12 aa     0.271262        -1.35899        0.755592    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73500782     iterations=     9 aa     -1.21359         1.83134       -0.425489    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73500782     iterations=    14 aa     -2.20717       -0.982171         1.10036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45997720     iterations=    14 aa     -2.12385        -2.03555        0.181647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45997720     iterations=     8 aa      2.03667        -2.50840        0.330628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49514437     iterations=    12 aa     -1.01419       -0.468710E-01    -1.34873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19526162     iterations=     8 aa      1.26952         1.15082        0.982892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54357588     iterations=     6 aa     -1.96144         1.68449        -1.59588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19360647     iterations=    13 aa      1.23855         1.40672        -1.08977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54357588     iterations=    17 aa     -1.38529        -1.48665        0.724477E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46859411     iterations=     9 aa     0.766388        0.505829       -0.126894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45997720     iterations=    10 aa     0.162532       -0.244658        -2.35602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28731945     iterations=     8 aa     -1.12484       -0.653711       -0.563841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45997720     iterations=     9 aa     0.126222       -0.294366        -2.71541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01755429     iterations=    16 aa     -1.06644         1.04030       -0.971562    
guidesymopt> BEST orientation guidesym value     -20.73500782     for aa     -1.213593986         1.831335573       -0.4254892257     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4090323     RMS=    0.6518307773E-02
guidesymcheck> mean and sd:         0.4676376037        0.3404079490 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4990097185        1.4990097185       -3.5399953633
       2        1.5747953543        1.5747953543       -3.7397706399
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62268 E=     -120.2353330476 steps=   44 RMS= 0.66175E-02                               t=     3754.1
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62269 E=     -120.4088635496 steps=   99 RMS= 0.78652E-02                               t=     3754.1
guidesymcheck> mean and sd:         0.4664812117        0.3438183151 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8064465500        3.3812419043       -3.6079116331
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62270 E=    -119.363818079853     steps=  121 RMS= 0.70453E-02 Markov E=    -121.409032342621     t=     3754.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62271 E=    -119.941922705233     steps=  113 RMS= 0.76443E-02 Markov E=    -121.409032342621     t=     3754.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62272 E=    -120.552152286095     steps=   77 RMS= 0.62121E-02 Markov E=    -121.409032342621     t=     3754.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62273 E=    -120.693706655530     steps=  112 RMS= 0.76636E-02 Markov E=    -121.409032342621     t=     3754.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62274 E=    -120.781000148278     steps=  113 RMS= 0.73604E-02 Markov E=    -121.409032342621     t=     3754.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62275 E=    -120.769048290844     steps=   95 RMS= 0.65238E-02 Markov E=    -121.409032342621     t=     3754.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62276 E=    -119.707357072941     steps=  132 RMS= 0.70850E-02 Markov E=    -121.409032342621     t=     3754.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62277 E=    -120.153261530355     steps=   82 RMS= 0.66207E-02 Markov E=    -121.409032342621     t=     3754.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62278 E=    -120.827966660030     steps=   63 RMS= 0.73222E-02 Markov E=    -121.409032342621     t=     3754.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62279 E=    -121.310721216385     steps=  116 RMS= 0.68941E-02 Markov E=    -121.409032342621     t=     3754.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62280 E=    -119.821256168621     steps=  183 RMS= 0.76435E-02 Markov E=    -121.409032342621     t=     3754.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62281 E=    -120.693304488655     steps=   98 RMS= 0.64443E-02 Markov E=    -121.409032342621     t=     3754.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62282 E=    -120.378542480943     steps=  142 RMS= 0.68275E-02 Markov E=    -121.409032342621     t=     3755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62283 E=    -121.368161716485     steps=   60 RMS= 0.56480E-02 Markov E=    -121.409032342621     t=     3755.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62284 E=    -120.225597924215     steps=  179 RMS= 0.71261E-02 Markov E=    -121.409032342621     t=     3755.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62285 E=    -120.644721757040     steps=   77 RMS= 0.55167E-02 Markov E=    -121.409032342621     t=     3755.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62286 E=    -121.407655101737     steps=   62 RMS= 0.53625E-02 Markov E=    -121.409032342621     t=     3755.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62287 E=    -120.223959420105     steps=  167 RMS= 0.69786E-02 Markov E=    -121.407655101737     t=     3755.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62288 E=    -120.839962937526     steps=   82 RMS= 0.76465E-02 Markov E=    -121.407655101737     t=     3755.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62289 E=    -121.343133953932     steps=   74 RMS= 0.70914E-02 Markov E=    -121.407655101737     t=     3755.4
guidesymopt> initial guidesym value for identity orientation=    -20.02255291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59757252    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59757252     iterations=    31 aa     -2.15474       -0.229616       -0.886864    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59757252     iterations=    22 aa      2.58688        -1.36158         1.73766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49374581     iterations=    12 aa      1.95944       -0.943447        0.408862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50531556     iterations=    23 aa    -0.301800        0.776003       -0.304478    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58174387     iterations=     8 aa     0.945878       -0.876024         2.49623    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81029886     iterations=    20 aa     -2.11161        0.565106        0.397002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59757252     iterations=    27 aa     -1.66256        -1.20158       -0.263237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28126199     iterations=    25 aa     -1.78408        0.123576        -2.20350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64447003     iterations=    13 aa    -0.694983        0.217639        0.511602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11873949     iterations=     7 aa    -0.713871         2.93020        -1.09521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47638459     iterations=     9 aa     0.389996       -0.781312         1.82989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22918905     iterations=    12 aa     -1.35514       -0.717861        0.631083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59757252     iterations=    23 aa      1.28967       -0.613859        -2.23115    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47638459     iterations=    13 aa    -0.973556        0.253195        -2.48195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49374581     iterations=    17 aa      1.97746         1.93245         1.50203    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21776270     iterations=     9 aa      2.03039        0.989371E-01     2.40864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59757252     iterations=    13 aa      1.22153        -1.09206        -2.67099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20487273     iterations=     8 aa    -0.204816        -2.40623        -1.45231    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59757252     iterations=    18 aa      1.23898       -0.488450E-01    -1.55268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47638459     iterations=    18 aa      1.85108        -2.70322        -1.14927    
guidesymopt> BEST orientation guidesym value     -20.81029886     for aa     -2.111605655        0.5651063812        0.3970019496     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3431340     RMS=    0.7091353148E-02
guidesymcheck> mean and sd:         0.4371134138        0.2898181390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4148993496        1.4148993496       -3.7547525445
guidesymcheck> mean and sd:         0.4497950379        0.3239419984 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8118401867        3.2267395363       -3.7547525445
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62290 E=    -120.159997684603     steps=  130 RMS= 0.65753E-02 Markov E=    -121.343133953932     t=     3755.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62291 E=    -121.196983686285     steps=   75 RMS= 0.53294E-02 Markov E=    -121.343133953932     t=     3755.6
guidesymopt> initial guidesym value for identity orientation=    -20.09876237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57092570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08724066     iterations=    10 aa      1.04005        0.888330        -1.91669    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68109406     iterations=     9 aa    -0.772223       -0.444823         2.04657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48335953     iterations=    19 aa     -1.24936        -1.79314        0.484336E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24691092     iterations=    14 aa     -1.80144        -2.54590        0.114704    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68109406     iterations=     6 aa      1.98720         1.95214         1.04069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08724066     iterations=     8 aa     -2.21172        -1.09349        -1.52937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48335953     iterations=    14 aa    -0.976970        -1.96063        0.170217    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25477808     iterations=     9 aa    -0.683810         1.71916       -0.704275    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48335953     iterations=    22 aa    -0.749854        0.987627         2.28012    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48335953     iterations=    13 aa     -2.38123         1.24659        -1.38085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30350018     iterations=    12 aa    -0.825290        -1.82209        0.963903    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52047247     iterations=     8 aa     0.945443        0.239685E-02     1.72499    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68109406     iterations=    21 aa      2.48330        0.403120        0.636870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57092570     iterations=     8 aa    -0.645666        0.930663       -0.448678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57092570     iterations=    13 aa     0.196152        -2.15028       -0.941436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04268481     iterations=     8 aa    -0.504259E-01    -2.73576        0.889082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52047247     iterations=    10 aa     -1.76195        -2.59643         1.29915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48335953     iterations=    11 aa     0.543234        0.786835        0.157895E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30350018     iterations=     9 aa    -0.196414        -2.14114         1.36694    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68109406     iterations=    11 aa    -0.782598       -0.721860E-01     1.23835    
guidesymopt> BEST orientation guidesym value     -20.68109406     for aa    -0.7722234645       -0.4448228149         2.046573000     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1969837     RMS=    0.5329350947E-02
guidesymcheck> mean and sd:         0.4949945956        0.4112688022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7435276141        1.7435276141       -3.2514885478
guidesymcheck> mean and sd:         0.5115285471        0.4893430423 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        3.0744223725        3.8158751402       -3.7608978844
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62292 E=    -120.591016271818     steps=  123 RMS= 0.50416E-02 Markov E=    -121.196983686285     t=     3755.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62293 E=    -121.352068621467     steps=  103 RMS= 0.66339E-02 Markov E=    -121.196983686285     t=     3755.8
guidesymopt> initial guidesym value for identity orientation=    -20.08486405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65890084    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18515133     iterations=     7 aa     0.774819         1.76296        -1.33233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52827422     iterations=    10 aa    -0.729124       -0.906619         2.80874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54807137     iterations=    10 aa    -0.523171        0.796894       -0.683726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21335270     iterations=     7 aa     0.484054        -1.40496         1.26882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40466172     iterations=    11 aa    -0.129145        0.957240         2.10198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15229787     iterations=     7 aa     0.965014       -0.729953        -1.09140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53000930     iterations=    19 aa     0.774615         1.97948        0.730744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13397987     iterations=     7 aa      2.02888       -0.394131         2.34730    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65890084     iterations=     6 aa     -1.19320        0.624646        -2.62989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23141563     iterations=    11 aa     -1.36143        -1.07223        0.989100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16879958     iterations=    21 aa     0.961577         1.38556        -1.28928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08088878     iterations=    11 aa      1.35608       -0.246096        0.959452E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53000930     iterations=    12 aa      1.62612         1.23705        0.607562E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67905029     iterations=    13 aa     0.722693        0.626230       -0.427954    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67905029     iterations=    11 aa     -2.14075       -0.770849       -0.659395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15229787     iterations=    13 aa     -2.00017       -0.516323E-01    0.716458E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55021677     iterations=    14 aa    -0.126917        -1.07484        -2.00858    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41800805     iterations=     8 aa     -1.41467        -1.71077       -0.452475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12021501     iterations=    14 aa      1.41342       -0.972786         1.58790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65890084     iterations=     9 aa      1.97991         1.07501       -0.536145    
guidesymopt> BEST orientation guidesym value     -20.67905029     for aa     -2.140751760       -0.7708493491       -0.6593946084     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3520686     RMS=    0.6633884520E-02
guidesymcheck> mean and sd:         0.4934787177        0.3433226304 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5132784202        0.3521224312 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62294 E=    -121.351725791046     steps=   58 RMS= 0.69653E-02 Markov E=    -121.352068621467     t=     3755.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62295 E=    -120.680631127072     steps=   74 RMS= 0.55865E-02 Markov E=    -121.351725791046     t=     3755.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62296 E=    -119.154656912409     steps=   66 RMS= 0.67742E-02 Markov E=    -121.351725791046     t=     3755.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62297 E=    -120.825717327179     steps=  150 RMS= 0.73837E-02 Markov E=    -121.351725791046     t=     3756.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62298 E=    -120.320100391630     steps=   85 RMS= 0.62981E-02 Markov E=    -121.351725791046     t=     3756.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62299 E=    -119.796568024990     steps=   85 RMS= 0.57468E-02 Markov E=    -121.351725791046     t=     3756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62300 E=    -119.600091658089     steps=   95 RMS= 0.75168E-02 Markov E=    -121.351725791046     t=     3756.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62301 E=    -120.440675108963     steps=   66 RMS= 0.73009E-02 Markov E=    -121.351725791046     t=     3756.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62302 E=    -120.191975465196     steps=   97 RMS= 0.48898E-02 Markov E=    -121.351725791046     t=     3756.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62303 E=    -119.673437935182     steps=   76 RMS= 0.75559E-02 Markov E=    -121.351725791046     t=     3756.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62304 E=    -120.665390694584     steps=  106 RMS= 0.75220E-02 Markov E=    -121.351725791046     t=     3756.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62305 E=    -121.195332630139     steps=   57 RMS= 0.71327E-02 Markov E=    -121.351725791046     t=     3756.4
guidesymopt> initial guidesym value for identity orientation=    -20.00161197    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50804711    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58506873     iterations=    13 aa     0.720291        0.629507       -0.427878    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61251347     iterations=     6 aa     0.535622       -0.762173       -0.676341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12799614     iterations=    12 aa    -0.705185         1.54563       -0.227121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00340352     iterations=    13 aa     0.411938        -1.82425       -0.442530E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58506873     iterations=    21 aa     -2.33151       -0.292969       -0.886095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58506873     iterations=    22 aa     0.408175        0.861536        0.329537    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99424605     iterations=     9 aa      2.32745       -0.835434        0.702196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46565174     iterations=    10 aa     -1.36173         2.09742         1.17786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58506873     iterations=    13 aa     -1.16515        -1.85884        0.686056E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93696879     iterations=    12 aa     0.955028E-01    0.242272       -0.511390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58506873     iterations=    15 aa     0.968375        0.300520        -1.19371    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61251347     iterations=    14 aa     -2.15315        0.651110        0.326520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10598773     iterations=    18 aa     -2.14494        0.678833         1.96744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97790954     iterations=    17 aa      2.78146        -1.00687       -0.509437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90386935     iterations=    10 aa    -0.745599         2.67732        0.614691E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16619886     iterations=    15 aa     -2.12762        -1.38763         1.81777    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39030518     iterations=    12 aa    -0.934068       -0.850074         2.44403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58506873     iterations=    17 aa      1.03673        0.160945        -1.46017    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61251347     iterations=    25 aa     -1.03685         2.03828       -0.544044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39030518     iterations=    15 aa     0.416858        -2.30873       -0.831218    
guidesymopt> BEST orientation guidesym value     -20.61251347     for aa     -1.036848584         2.038276897       -0.5440444441     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1953326     RMS=    0.7132688649E-02
guidesymcheck> mean and sd:         0.5032459157        0.3652336200 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4790062962        0.3640113261 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62306 E=    -121.326755207592     steps=   98 RMS= 0.63354E-02 Markov E=    -121.195332630139     t=     3756.5
guidesymopt> initial guidesym value for identity orientation=    -20.15081288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74521006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64504337     iterations=    24 aa    -0.823221       -0.756898         2.54382    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74521006     iterations=    17 aa     -1.10459        0.893142        -2.20778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20471859     iterations=    12 aa     0.128267        0.238563       -0.743575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22295811     iterations=    12 aa    -0.135071         1.75806       -0.714631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20875574     iterations=    17 aa    -0.270456         3.16932       -0.611688E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69823910     iterations=    14 aa     0.546537        -2.29943        0.934199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52515768     iterations=     8 aa     -2.57592       -0.268900         1.11638    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74521006     iterations=    13 aa      2.06334        -1.03731        -1.23144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35583888     iterations=     8 aa     0.865952        0.763238         1.27362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25489196     iterations=     6 aa     0.684756       -0.545215E-01   -0.714157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13882850     iterations=     8 aa     -1.35141        -1.51909        -2.13777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08064899     iterations=    10 aa     -2.84844       -0.423660        0.240525    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22295811     iterations=     7 aa    -0.440480         1.67368       -0.450711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28214904     iterations=     7 aa     -1.63628        0.751594E-01     2.20943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56841455     iterations=    17 aa      2.44428       -0.313573        -1.09792    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74521006     iterations=    12 aa     -1.16167        0.387199E-02    -1.05279    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74521006     iterations=    13 aa      1.94648        -1.41225        -1.38341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69823910     iterations=     8 aa     0.340000E-02     1.01635         1.16591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25489196     iterations=     9 aa     -2.47585        0.428244       -0.391927    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13458501     iterations=    12 aa     0.276303       -0.175635         1.48558    
guidesymopt> BEST orientation guidesym value     -20.74521006     for aa     -1.161670275        0.3871988555E-02    -1.052789671     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3267552     RMS=    0.6335424779E-02
guidesymcheck> mean and sd:         0.4575839736        0.3513384342 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4509481047        0.3468444062 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62307 E=    -120.579328078121     steps=  107 RMS= 0.78544E-02 Markov E=    -121.326755207592     t=     3756.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62308 E=    -121.324256514138     steps=   66 RMS= 0.77141E-02 Markov E=    -121.326755207592     t=     3756.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62309 E=    -119.136215149562     steps=  132 RMS= 0.79832E-02 Markov E=    -121.324256514138     t=     3756.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62310 E=    -120.181464048163     steps=   90 RMS= 0.77184E-02 Markov E=    -121.324256514138     t=     3756.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62311 E=    -119.693056413636     steps=  152 RMS= 0.57427E-02 Markov E=    -121.324256514138     t=     3756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62312 E=    -119.962913729864     steps=  171 RMS= 0.79227E-02 Markov E=    -121.324256514138     t=     3756.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62313 E=    -120.259891822716     steps=   64 RMS= 0.60094E-02 Markov E=    -121.324256514138     t=     3757.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62314 E=    -121.060412927840     steps=   74 RMS= 0.79676E-02 Markov E=    -121.324256514138     t=     3757.0
guidesymopt> initial guidesym value for identity orientation=    -20.01963023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46792390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63331579     iterations=    10 aa      1.07112       -0.242806        -1.86700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11529051     iterations=    21 aa    -0.403506        0.298084        -3.02123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63331579     iterations=     9 aa     0.802180        0.486365       -0.465281    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72372860     iterations=    10 aa     0.938593        0.690311         2.19125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21973057     iterations=    11 aa     -1.58488        0.761187        0.846576    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72372860     iterations=     9 aa     0.587225       -0.728848       -0.604512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46792390     iterations=    10 aa    -0.901363       -0.639103        0.207128E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55051370     iterations=     9 aa     0.319490        0.954798       -0.110673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46306224     iterations=    10 aa    -0.502061        0.587148       -0.514311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22306526     iterations=    13 aa     -2.26226       -0.907368        -1.68724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51629311     iterations=    17 aa     -1.20481       -0.130101         1.60236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22383583     iterations=    13 aa    -0.202864         2.34610         2.00906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55051370     iterations=     7 aa      2.04002        -1.43630         1.28938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13968253     iterations=    14 aa     0.479615         2.22418        -2.31299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52528856     iterations=    13 aa     0.363649        -1.02902         1.72749    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51629311     iterations=    13 aa     -1.19769       -0.860600         2.46301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52528856     iterations=     8 aa    -0.842387       -0.491097       -0.808741    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72372860     iterations=    20 aa     0.849008        0.963102         2.55850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55051370     iterations=     8 aa      1.12290        0.359886        -1.80083    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72372860     iterations=    14 aa     0.489499E-01    -1.06598        -1.76118    
guidesymopt> BEST orientation guidesym value     -20.72372860     for aa     0.4894994471E-01    -1.065978180        -1.761177683     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0604129     RMS=    0.7967626829E-02
guidesymcheck> mean and sd:         0.4535859248        0.3638661371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6971571651        1.6971571651       -3.6886154874
guidesymcheck> mean and sd:         0.4811842435        0.3886944687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7513118727        1.9594087997       -3.3437828581
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62315 E=    -121.060830664448     steps=   62 RMS= 0.74642E-02 Markov E=    -121.060412927840     t=     3757.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62316 E=    -120.669175329912     steps=   60 RMS= 0.66911E-02 Markov E=    -121.060830664448     t=     3757.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62317 E=    -121.120236459996     steps=   66 RMS= 0.72706E-02 Markov E=    -121.060830664448     t=     3757.2
guidesymopt> initial guidesym value for identity orientation=    -20.10108956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65641994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29349625     iterations=    14 aa      1.51723       -0.698957         1.48148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14046701     iterations=    11 aa    -0.557402       -0.321184        -1.16151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35822159     iterations=     8 aa     0.923606        0.623291         1.01579    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88489503     iterations=    18 aa     -2.10861        0.758964        0.272698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73763752     iterations=    20 aa      2.06493        0.451939       -0.480781    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22303304     iterations=     9 aa     0.208557        0.178721        -1.49999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05898098     iterations=    12 aa      1.35665        -1.41452       -0.796528    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88489503     iterations=     9 aa     0.718949       -0.566336       -0.133451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39294619     iterations=     8 aa     0.415989        -1.44308        0.699727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75996803     iterations=     6 aa    -0.361045         1.11536         1.80988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43877739     iterations=    11 aa     0.876142E-01    -1.98921       -0.926361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73763752     iterations=    19 aa     -2.24340         1.91509         1.68147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51431047     iterations=     9 aa     0.776979        0.481951         2.82586    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39294619     iterations=    25 aa      2.41063       -0.974542        -2.27032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43877739     iterations=    15 aa      1.19793        -1.44802       -0.584238E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58304488     iterations=    13 aa    -0.757438        0.697800        0.986384E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75996803     iterations=     6 aa    -0.952088         1.02813         2.54444    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08313887     iterations=    10 aa    -0.938253         2.14351         2.15282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14046701     iterations=    12 aa    -0.929848E-01   -0.607994        0.573769    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54631623     iterations=    11 aa     0.811698        -2.26699       -0.578450    
guidesymopt> BEST orientation guidesym value     -20.88489503     for aa     -2.108611314        0.7589640170        0.2726979302     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1202365     RMS=    0.7270583582E-02
guidesymcheck> mean and sd:         0.4496695565        0.3457045017 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5367145612        1.5367145612       -3.6209931184
guidesymcheck> mean and sd:         0.4318818709        0.3449471515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62318 E=    -119.976718948924     steps=   99 RMS= 0.77068E-02 Markov E=    -121.120236459996     t=     3757.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62319 E=    -120.238720620970     steps=  152 RMS= 0.67091E-02 Markov E=    -121.120236459996     t=     3757.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62320 E=    -120.941672620597     steps=   70 RMS= 0.74932E-02 Markov E=    -121.120236459996     t=     3757.4
guidesymopt> initial guidesym value for identity orientation=    -20.21235133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57515078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24566838     iterations=     6 aa      1.43066        -1.37880        0.805652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34828527     iterations=    16 aa    -0.380407       -0.640669         1.40310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36362748     iterations=    12 aa     -1.69270        -2.65078        0.411871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21181098     iterations=    10 aa    -0.940621E-01    0.170063        -1.90655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36362748     iterations=     8 aa    -0.256571       -0.318456        -3.10161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29127615     iterations=    14 aa      1.03269       -0.983627        -1.21276    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52966142     iterations=     8 aa      1.15059         2.47591       -0.803101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07980408     iterations=    14 aa      1.96638         1.35504        -1.23564    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68520305     iterations=    15 aa     0.308314        0.998509        -2.32515    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81269238     iterations=     9 aa     -2.35488       -0.306712       -0.813518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68520305     iterations=    16 aa    -0.386234        0.739744       -0.881915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34828527     iterations=     9 aa    -0.560403        0.646567        -2.20872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24987751     iterations=    12 aa    -0.963586         1.64452        -1.02644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71958800     iterations=    18 aa     0.354424        -1.30168         2.11729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28993532     iterations=    11 aa     -1.65885       -0.781184        0.873585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71958800     iterations=     9 aa    -0.614724       -0.901602        0.607658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35964530     iterations=    14 aa      1.26126        -1.15420         1.52143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57515078     iterations=    13 aa     -1.13546        0.304332        -2.13337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68520305     iterations=    21 aa      2.39697        0.825755        0.881529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07980408     iterations=     7 aa     0.812837         1.99701       -0.625784    
guidesymopt> BEST orientation guidesym value     -20.81269238     for aa     -2.354881771       -0.3067115558       -0.8135178836     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9416726     RMS=    0.7493152478E-02
guidesymcheck> mean and sd:         0.4817055235        0.3432886355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4838598155        0.3630908083 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62321 E=    -120.091973282801     steps=   71 RMS= 0.69834E-02 Markov E=    -120.941672620597     t=     3757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62322 E=    -120.234998938559     steps=  120 RMS= 0.74725E-02 Markov E=    -120.941672620597     t=     3757.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62323 E=    -119.589883499473     steps=  156 RMS= 0.66020E-02 Markov E=    -120.941672620597     t=     3757.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62324 E=    -119.397479739923     steps=  137 RMS= 0.75360E-02 Markov E=    -120.941672620597     t=     3757.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62325 E=    -120.053015966897     steps=  136 RMS= 0.67850E-02 Markov E=    -120.941672620597     t=     3757.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62326 E=    -120.922160357626     steps=   85 RMS= 0.72658E-02 Markov E=    -120.941672620597     t=     3757.8
guidesymopt> initial guidesym value for identity orientation=    -20.20967999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76480853    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69448616     iterations=     8 aa    -0.226860       -0.950715        0.808748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69448616     iterations=    12 aa    -0.186227       -0.965867        0.889068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74260715     iterations=    20 aa      2.04822         1.79124         1.16720    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91189285     iterations=    10 aa     -1.98082        -1.01058       -0.408544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40987949     iterations=     8 aa     0.571771        -1.84845       -0.587757    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90956386     iterations=     9 aa     0.954368        0.151946        -1.31700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76480853     iterations=    14 aa     0.283978        -1.27020         1.99417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23458657     iterations=    12 aa     0.166417        0.307789        0.775908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76480853     iterations=    12 aa     -1.10053        0.921799        -2.38432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37733716     iterations=    11 aa     0.282814        0.110763E-02     1.46886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48317490     iterations=     9 aa      1.31733        0.752681         1.13741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69448616     iterations=    15 aa     -1.00655       -0.197711        -1.29381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49208954     iterations=    13 aa    -0.663393E-01    -2.32400       -0.451923    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90956386     iterations=     8 aa     0.706044        0.554044       -0.376573    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44014306     iterations=    11 aa     -1.00237        0.761871        0.755414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76480853     iterations=     8 aa    -0.360697         2.32027         1.20656    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43414802     iterations=    12 aa      1.81336       -0.699291         2.06004    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95656712     iterations=    25 aa     -1.07318         2.01348       -0.482781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49208954     iterations=    16 aa     -1.18022       -0.386470         2.69995    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95656712     iterations=    10 aa     -2.09969        0.812875        0.283147    
guidesymopt> BEST orientation guidesym value     -20.95656712     for aa     -1.073183789         2.013479415       -0.4827806184     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9221604     RMS=    0.7265804275E-02
guidesymcheck> mean and sd:         0.4424882604        0.3454883966 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.9612058629        1.9612058629       -3.5943801764
guidesymcheck> mean and sd:         0.4552314648        0.3612275103 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62327 E=    -120.019116750273     steps=   67 RMS= 0.74006E-02 Markov E=    -120.922160357626     t=     3757.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62328 E=    -120.815114373431     steps=   62 RMS= 0.52881E-02 Markov E=    -120.922160357626     t=     3757.9
guidesymopt> initial guidesym value for identity orientation=    -20.19403663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55640096    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84279438     iterations=     6 aa      2.20339        0.638595       -0.640054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62551761     iterations=    13 aa    -0.333646         2.12177        -1.78874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33630352     iterations=     8 aa     -1.54122       -0.607816        0.267502E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33630352     iterations=    19 aa      1.33326        0.658533        0.162957    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00569510     iterations=    19 aa     0.894491       -0.279360        0.576211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42591965     iterations=    11 aa     0.954745        -1.14289        0.999750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62551761     iterations=     8 aa     0.777651        -1.43073        -1.54723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42607804     iterations=    12 aa      1.09829         2.59601        0.180220    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79872160     iterations=     8 aa     -1.03266       -0.950282         2.53831    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86508108     iterations=    13 aa      2.20400       -0.424849       -0.929652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42607804     iterations=    16 aa    -0.189183       -0.287092        0.390769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79872160     iterations=    16 aa     -1.07303        0.291157E-01     1.20516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25317940     iterations=     8 aa     -2.57085        0.505301E-01     1.50087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37252459     iterations=     8 aa    -0.202409        0.930239E-02    0.387758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99608953     iterations=     9 aa      1.04740       -0.728219        -2.66264    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00569510     iterations=    12 aa     -2.29388        0.729560E-01    0.627075    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00569510     iterations=     8 aa     0.100366         2.44695        -1.02371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45558924     iterations=    13 aa     -2.31401        0.942955        -2.43045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99608953     iterations=    10 aa      1.47686        -2.19789         1.21705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79872160     iterations=    17 aa      1.25457        -1.75205       -0.303441    
guidesymopt> BEST orientation guidesym value     -21.00569510     for aa     -2.293876603        0.7295598096E-01    0.6270752674     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8151144     RMS=    0.5288062534E-02
guidesymcheck> mean and sd:         0.4553046353        0.3426860939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.8458206984        1.8458206984       -3.6545873047
guidesymcheck> mean and sd:         0.4668738485        0.3677502500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6935938904        2.6298314913       -3.8664260196
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62329 E=    -121.278876791827     steps=  107 RMS= 0.71514E-02 Markov E=    -120.815114373431     t=     3758.0
guidesymopt> initial guidesym value for identity orientation=    -20.07756722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81017551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33124653     iterations=    20 aa      2.27357         2.37736        0.523254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63537842     iterations=    12 aa     -1.31990        -1.83213        -1.45822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76552958     iterations=    12 aa     -1.89349        -1.06152       -0.406626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63537842     iterations=    13 aa      2.06476       -0.351420         1.11192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66369313     iterations=    12 aa      2.11151       -0.959617        0.212983    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94473097     iterations=     8 aa      2.27938        -1.45852       -0.255566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24830520     iterations=    15 aa    -0.582064        -2.03404         1.76071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75846107     iterations=     9 aa    -0.576105       -0.740651        0.737129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65897721     iterations=     9 aa    -0.815351       -0.469034       -0.736109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55450611     iterations=    10 aa     -1.02547        -1.43259         2.45595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66369313     iterations=    14 aa    -0.913831       -0.199167         1.59189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40157985     iterations=    14 aa    -0.663848        0.797063         1.87838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65897721     iterations=    13 aa      2.11512        0.869698       -0.569862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20070809     iterations=     7 aa      1.49068        -1.30267        -1.54951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22337537     iterations=    10 aa     0.390315E-01   -0.338710        -1.59239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20070809     iterations=     8 aa      1.37681        -1.52150        -1.69390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65897721     iterations=    13 aa      2.19130        -1.82328        -1.40676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76552958     iterations=     8 aa     0.686213        0.726304       -0.872805E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33124653     iterations=    18 aa    -0.385176        0.169222         1.76286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60934122     iterations=     9 aa      1.07096         1.10217        -2.63509    
guidesymopt> BEST orientation guidesym value     -20.81017551     for aa     -1.111855219        0.3062531866E-01    -1.158285030     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2788768     RMS=    0.7151374567E-02
guidesymcheck> mean and sd:         0.4743129199        0.3369427737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.5353081676        1.5353081676       -3.8420644365
guidesymcheck> mean and sd:         0.4567272623        0.3136478760 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4932487977        2.2605023270       -3.6988264825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62330 E=    -120.243549962339     steps=   96 RMS= 0.55051E-02 Markov E=    -121.278876791827     t=     3758.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62331 E=    -120.639370367336     steps=   76 RMS= 0.65820E-02 Markov E=    -121.278876791827     t=     3758.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62332 E=    -121.272783326185     steps=   79 RMS= 0.75281E-02 Markov E=    -121.278876791827     t=     3758.2
guidesymopt> initial guidesym value for identity orientation=    -20.16385548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75921289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86602499     iterations=    12 aa    -0.573475       -0.905552        0.665080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56929805     iterations=    11 aa     -1.55861         1.22407         1.47142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45852638     iterations=    11 aa     -1.14103         2.28293       -0.154415    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53597794     iterations=    22 aa     -1.58507       -0.519500        0.856722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75921289     iterations=     5 aa     0.493664E-01   -0.999668         1.32040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39752954     iterations=    14 aa     0.489955        0.165979        -3.05367    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99527884     iterations=     8 aa     -2.33540        0.184651        -1.00278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56929805     iterations=     9 aa     -1.79354       -0.265963        -2.02276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75921289     iterations=    11 aa     0.963471         2.01075        0.240842    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29722129     iterations=    11 aa     -1.96779        -2.45477        0.502145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48939176     iterations=     7 aa     0.426673E-01   -0.447867         1.63634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29483139     iterations=     9 aa      2.00237       -0.848944E-01    -1.43909    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48939176     iterations=     7 aa    -0.503338E-01   -0.423809         1.21703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11333872     iterations=     7 aa     0.655347       -0.900002        0.889003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89120328     iterations=    13 aa     -2.26139        -1.05031         1.03983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45852638     iterations=    16 aa     0.710902        0.981253E-01     2.01994    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38049479     iterations=     6 aa     -1.90339         1.54420         1.27391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89120328     iterations=    12 aa     0.807248       -0.402198        0.274581    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99527884     iterations=    19 aa     0.690244        0.714584       -0.526901E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56929805     iterations=    11 aa      1.62774        0.993176        -1.27364    
guidesymopt> BEST orientation guidesym value     -20.99527884     for aa     -2.335399509        0.1846509112        -1.002782510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2727833     RMS=    0.7528121903E-02
guidesymcheck> mean and sd:         0.4216805720        0.2816135541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.3418176724        1.3418176724       -3.5622557189
guidesymcheck> mean and sd:         0.4070903693        0.2590029619 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62333 E=    -120.553243232484     steps=  111 RMS= 0.71806E-02 Markov E=    -121.272783326185     t=     3758.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62334 E=    -120.110149756959     steps=   90 RMS= 0.61489E-02 Markov E=    -121.272783326185     t=     3758.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62335 E=    -121.272742822416     steps=   67 RMS= 0.79194E-02 Markov E=    -121.272783326185     t=     3758.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62336 E=    -118.466034856085     steps=   75 RMS= 0.78076E-02 Markov E=    -121.272742822416     t=     3758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62337 E=    -120.140365083323     steps=   80 RMS= 0.74145E-02 Markov E=    -121.272742822416     t=     3758.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62338 E=    -121.074881867624     steps=   79 RMS= 0.56319E-02 Markov E=    -121.272742822416     t=     3758.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62339 E=    -121.274288837606     steps=   62 RMS= 0.54814E-02 Markov E=    -121.272742822416     t=     3758.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62340 E=    -120.348051767844     steps=   55 RMS= 0.71915E-02 Markov E=    -121.274288837606     t=     3758.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62341 E=    -120.752686561743     steps=   76 RMS= 0.62930E-02 Markov E=    -121.274288837606     t=     3758.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62342 E=    -121.274231544863     steps=   90 RMS= 0.57080E-02 Markov E=    -121.274288837606     t=     3758.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62343 E=    -120.923713043419     steps=   87 RMS= 0.44919E-02 Markov E=    -121.274231544863     t=     3758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62344 E=    -120.557060696170     steps=   57 RMS= 0.74512E-02 Markov E=    -121.274231544863     t=     3758.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62345 E=    -119.336228725587     steps=   97 RMS= 0.77913E-02 Markov E=    -121.274231544863     t=     3758.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62346 E=    -121.273665915073     steps=  110 RMS= 0.68629E-02 Markov E=    -121.274231544863     t=     3758.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62347 E=    -119.111097661135     steps=  127 RMS= 0.78471E-02 Markov E=    -121.273665915073     t=     3759.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62348 E=    -119.843282674236     steps=   60 RMS= 0.65629E-02 Markov E=    -121.273665915073     t=     3759.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62349 E=    -121.274018901070     steps=   83 RMS= 0.77118E-02 Markov E=    -121.273665915073     t=     3759.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62350 E=    -120.692185758956     steps=   70 RMS= 0.74546E-02 Markov E=    -121.274018901070     t=     3759.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62351 E=    -121.273664790173     steps=   67 RMS= 0.72645E-02 Markov E=    -121.274018901070     t=     3759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62352 E=    -119.519539392419     steps=  110 RMS= 0.74758E-02 Markov E=    -121.273664790173     t=     3759.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62353 E=    -121.273080595222     steps=   52 RMS= 0.78519E-02 Markov E=    -121.273664790173     t=     3759.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62354 E=    -120.465181436601     steps=   89 RMS= 0.78901E-02 Markov E=    -121.273080595222     t=     3759.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62355 E=    -121.274423369345     steps=   77 RMS= 0.67300E-02 Markov E=    -121.273080595222     t=     3759.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62356 E=    -121.086875175502     steps=   89 RMS= 0.71861E-02 Markov E=    -121.274423369345     t=     3759.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62357 E=    -120.935563050394     steps=   83 RMS= 0.73777E-02 Markov E=    -121.274423369345     t=     3759.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62358 E=    -120.731201511435     steps=   75 RMS= 0.69360E-02 Markov E=    -121.274423369345     t=     3759.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62359 E=    -119.136398330618     steps=   88 RMS= 0.75052E-02 Markov E=    -121.274423369345     t=     3759.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62360 E=    -121.274369918503     steps=  104 RMS= 0.63298E-02 Markov E=    -121.274423369345     t=     3759.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62361 E=    -121.273146388991     steps=   52 RMS= 0.75125E-02 Markov E=    -121.274369918503     t=     3759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62362 E=    -121.072341698622     steps=  100 RMS= 0.59830E-02 Markov E=    -121.273146388991     t=     3759.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62363 E=    -120.500966584569     steps=  105 RMS= 0.67491E-02 Markov E=    -121.273146388991     t=     3759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62364 E=    -118.714241646344     steps=  109 RMS= 0.74477E-02 Markov E=    -121.273146388991     t=     3759.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62365 E=    -120.884451826980     steps=   76 RMS= 0.64994E-02 Markov E=    -121.273146388991     t=     3759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62366 E=    -119.409355767591     steps=   85 RMS= 0.76441E-02 Markov E=    -121.273146388991     t=     3759.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62367 E=    -120.940114653680     steps=  119 RMS= 0.55875E-02 Markov E=    -121.273146388991     t=     3760.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62368 E=    -121.252882965924     steps=  108 RMS= 0.69709E-02 Markov E=    -121.273146388991     t=     3760.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62369 E=    -121.273776466306     steps=  105 RMS= 0.63535E-02 Markov E=    -121.273146388991     t=     3760.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62370 E=    -120.172934850340     steps=   85 RMS= 0.59763E-02 Markov E=    -121.273776466306     t=     3760.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62371 E=    -120.904861981429     steps=   69 RMS= 0.79872E-02 Markov E=    -121.273776466306     t=     3760.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62372 E=    -120.547516679852     steps=   66 RMS= 0.62135E-02 Markov E=    -121.273776466306     t=     3760.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62373 E=    -121.274545445260     steps=   96 RMS= 0.54500E-02 Markov E=    -121.273776466306     t=     3760.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62374 E=    -121.273241534865     steps=   80 RMS= 0.72884E-02 Markov E=    -121.274545445260     t=     3760.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62375 E=    -121.273640380408     steps=   72 RMS= 0.70843E-02 Markov E=    -121.273241534865     t=     3760.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62376 E=    -120.864438391331     steps=  120 RMS= 0.64689E-02 Markov E=    -121.273640380408     t=     3760.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62377 E=    -120.016017612086     steps=   59 RMS= 0.77141E-02 Markov E=    -121.273640380408     t=     3760.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62378 E=    -120.413930046130     steps=   86 RMS= 0.76251E-02 Markov E=    -121.273640380408     t=     3760.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62379 E=    -120.184535349890     steps=  178 RMS= 0.51971E-02 Markov E=    -121.273640380408     t=     3760.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62380 E=    -119.975240487866     steps=  100 RMS= 0.79238E-02 Markov E=    -121.273640380408     t=     3760.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62381 E=    -120.878912026396     steps=  129 RMS= 0.78615E-02 Markov E=    -121.273640380408     t=     3760.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62382 E=    -121.274036743861     steps=   64 RMS= 0.78812E-02 Markov E=    -121.273640380408     t=     3760.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62383 E=    -120.750739853040     steps=  199 RMS= 0.79658E-02 Markov E=    -121.274036743861     t=     3760.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62384 E=    -120.930908392914     steps=  119 RMS= 0.54472E-02 Markov E=    -121.274036743861     t=     3761.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62385 E=    -120.754656176858     steps=   77 RMS= 0.71358E-02 Markov E=    -121.274036743861     t=     3761.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62386 E=    -121.273764047119     steps=   82 RMS= 0.69544E-02 Markov E=    -121.274036743861     t=     3761.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62387 E=    -120.145344303268     steps=   97 RMS= 0.62768E-02 Markov E=    -121.273764047119     t=     3761.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62388 E=    -120.252071414572     steps=  102 RMS= 0.71511E-02 Markov E=    -121.273764047119     t=     3761.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62389 E=    -121.273107814812     steps=   57 RMS= 0.67566E-02 Markov E=    -121.273764047119     t=     3761.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62390 E=    -121.273653908308     steps=   66 RMS= 0.76599E-02 Markov E=    -121.273107814812     t=     3761.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62391 E=    -120.435304472369     steps=   78 RMS= 0.71840E-02 Markov E=    -121.273653908308     t=     3761.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62392 E=    -120.896093235592     steps=   71 RMS= 0.55153E-02 Markov E=    -121.273653908308     t=     3761.4
guidesymopt> initial guidesym value for identity orientation=    -19.91707539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10848837    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49500207     iterations=    11 aa     -1.46807        -1.96324        -1.10576    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40819854     iterations=    21 aa      1.42982        0.341163        0.758987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75084932     iterations=    13 aa     -1.17612         2.28429         1.46889    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75084932     iterations=    12 aa      2.16711       -0.942706        -1.20352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40819854     iterations=    12 aa      1.12820         1.24406         1.69726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75084932     iterations=    14 aa     0.148539         2.25349        0.984215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35256282     iterations=     7 aa      1.07282        -3.08760       -0.510492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49075516     iterations=    19 aa      1.05284         2.34320        -1.12102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18221458     iterations=     8 aa    -0.779663E-01    -2.82657       -0.197551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75084932     iterations=    10 aa      1.97453        -1.57809        -1.42750    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10848837     iterations=    14 aa      1.15869       -0.527371        -2.32132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50050325     iterations=     9 aa     0.499438        -1.01324       -0.469229    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35256282     iterations=     6 aa    -0.421197        0.167047        -2.38545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51331089     iterations=    22 aa     0.484933       -0.772397       -0.736444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35256282     iterations=     8 aa      1.82339         2.11193        0.138460E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24698830     iterations=    11 aa    -0.283223E-01     2.22578         2.07356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49500207     iterations=    21 aa      1.85786        -1.27984        0.608553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50050325     iterations=     8 aa     0.444044         2.18299        -1.10970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35256282     iterations=     9 aa    -0.650705E-01   -0.364937         1.11526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40819854     iterations=    10 aa     0.288476         2.26285        -1.96184    
guidesymopt> BEST orientation guidesym value     -21.10848837     for aa     -2.359549641        0.9182291184E-01   -0.9768099368     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8960932     RMS=    0.5515323525E-02
guidesymcheck> mean and sd:         0.4308512904        0.3364714487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3937358330        0.2801673661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.3201162856        2.0236355176       -3.4304260480
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62393 E=    -119.027337876224     steps=  104 RMS= 0.78012E-02 Markov E=    -120.896093235592     t=     3761.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62394 E=    -120.225213087120     steps=   87 RMS= 0.79289E-02 Markov E=    -120.896093235592     t=     3761.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62395 E=    -121.420212922417     steps=   75 RMS= 0.69319E-02 Markov E=    -120.896093235592     t=     3761.6
guidesymopt> initial guidesym value for identity orientation=    -19.90649809    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89273557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16677475     iterations=    13 aa      1.54192        0.825481        -1.97471    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22587029     iterations=    19 aa     -1.46159       -0.170521         1.60852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91948622     iterations=     7 aa    -0.709178        0.559706         1.53475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12571400     iterations=    13 aa      1.99192        -2.15945        0.188120    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89273557     iterations=    18 aa     -1.07391        -1.83083        0.189299    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63483918     iterations=    14 aa     0.214665         2.17191        0.968955    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89273557     iterations=    11 aa     -2.29710         1.11505        -1.39595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22422952     iterations=    17 aa      1.43024       -0.919554         1.84637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63483918     iterations=    13 aa      1.98870        -1.43830        -1.46681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28583735     iterations=     8 aa     -2.08179         1.24472        0.711881    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63483918     iterations=    10 aa      2.15550       -0.710015        -1.17862    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11399060     iterations=     7 aa    -0.770556        -1.29290        -2.19898    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12571400     iterations=     7 aa     0.131565        0.220052        -1.41612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29381822     iterations=     8 aa     -1.61128       -0.784140         1.13104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24322761     iterations=     8 aa      1.40664        0.222509E-01    0.584674E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89273557     iterations=    10 aa      1.22944       -0.596238        -2.36047    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89273557     iterations=    19 aa      1.22345       -0.366700        -2.09261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98114284     iterations=    11 aa     -1.92370       -0.670316        0.383301E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12571400     iterations=     6 aa     0.279374        0.141614        -2.53368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10769101     iterations=    14 aa     -2.99507        0.404338       -0.837023E-01
guidesymopt> BEST orientation guidesym value     -20.89273557     for aa     -1.073909121        -1.830830564        0.1892989200     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4202129     RMS=    0.6931920400E-02
guidesymcheck> mean and sd:         0.4170031229        0.3498339715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7982296223        1.7982296223       -2.4750450561
guidesymcheck> mean and sd:         0.3942831213        0.3080074647 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.4605750791        2.3909021935       -3.5772305217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62396 E=    -120.749059635352     steps=   82 RMS= 0.44034E-02 Markov E=    -121.420212922417     t=     3761.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62397 E=    -121.421310731368     steps=   67 RMS= 0.74950E-02 Markov E=    -121.420212922417     t=     3761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62398 E=    -121.296830114916     steps=  102 RMS= 0.75379E-02 Markov E=    -121.421310731368     t=     3761.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62399 E=    -119.901960411467     steps=  157 RMS= 0.51153E-02 Markov E=    -121.421310731368     t=     3761.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62400 E=    -119.718633772917     steps=   96 RMS= 0.74740E-02 Markov E=    -121.421310731368     t=     3761.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62401 E=    -120.598173903755     steps=   76 RMS= 0.61340E-02 Markov E=    -121.421310731368     t=     3761.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62402 E=    -121.102056027832     steps=   56 RMS= 0.71026E-02 Markov E=    -121.421310731368     t=     3762.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62403 E=    -120.169554260998     steps=  135 RMS= 0.69401E-02 Markov E=    -121.421310731368     t=     3762.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62404 E=    -120.581203088489     steps=  123 RMS= 0.78788E-02 Markov E=    -121.421310731368     t=     3762.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62405 E=    -119.323183490921     steps=  146 RMS= 0.71635E-02 Markov E=    -121.421310731368     t=     3762.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62406 E=    -120.020115958203     steps=  115 RMS= 0.69599E-02 Markov E=    -121.421310731368     t=     3762.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62407 E=    -120.581581645257     steps=   62 RMS= 0.66846E-02 Markov E=    -121.421310731368     t=     3762.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62408 E=    -120.416843660042     steps=  172 RMS= 0.56065E-02 Markov E=    -121.421310731368     t=     3762.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62409 E=    -120.140989470315     steps=  105 RMS= 0.64588E-02 Markov E=    -121.421310731368     t=     3762.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62410 E=    -121.428967238572     steps=   57 RMS= 0.68067E-02 Markov E=    -121.421310731368     t=     3762.5
guidesymopt> initial guidesym value for identity orientation=    -19.85364825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99412794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16109356     iterations=    11 aa     -1.20499        -1.72142         1.78463    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99412794     iterations=    17 aa      1.20271       -0.340602        -2.06759    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99412794     iterations=    11 aa     -1.36660        0.885684         2.92608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58866092     iterations=     8 aa    -0.914201       -0.629802       -0.158436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27221113     iterations=     9 aa      1.26295        0.697692         2.57647    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99412794     iterations=     7 aa     -1.99298       -0.884195       -0.534724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12041344     iterations=    20 aa      1.42147       -0.183181       -0.158857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15153382     iterations=     9 aa     -1.30740         1.39529         1.28976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42440427     iterations=    13 aa     0.412326        -2.26755       -0.780295    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10587735     iterations=     8 aa     -1.34862       -0.935191        0.411062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28205162     iterations=    15 aa      2.10598        0.860302       -0.634194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42440427     iterations=    15 aa    -0.308519        0.957903        -1.07168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16109356     iterations=    12 aa     0.928466         1.67852         2.12511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17603185     iterations=     7 aa     0.170521        -2.38459       -0.432499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99299293     iterations=     6 aa     -2.49188        -1.71532       -0.342977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58866092     iterations=    11 aa    -0.735019       -0.835816        0.282393    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.99412794     iterations=    15 aa     0.714731        0.715138       -0.167499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15609385     iterations=     9 aa      2.11217         1.77020       -0.357031E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16109356     iterations=    10 aa      1.21174         1.24521         1.76112    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99412794     iterations=    12 aa     0.984752        0.371861       -0.940276    
guidesymopt> BEST orientation guidesym value     -20.99412794     for aa     -1.992980508       -0.8841952612       -0.5347235769     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4289672     RMS=    0.6806667473E-02
guidesymcheck> mean and sd:         0.4146902681        0.3688972799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6445229856        1.6445229856       -2.4825361298
guidesymcheck> mean and sd:         0.3815407962        0.3256730632 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5921422022        2.6825723725       -3.5747752633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62411 E=    -121.421443044957     steps=   59 RMS= 0.68138E-02 Markov E=    -121.428967238572     t=     3762.6
guidesymopt> initial guidesym value for identity orientation=    -19.89231611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99488957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34315370     iterations=    14 aa    -0.835047       -0.500457       -0.778905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29192566     iterations=     9 aa     0.282477       -0.950597       -0.755587    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07435680     iterations=    15 aa     -1.63260        0.553523       -0.993522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24335760     iterations=     7 aa     0.680706         1.33179       -0.993406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19996924     iterations=     8 aa      1.57906        -1.12216       -0.676496E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60824317     iterations=    10 aa     0.189681E-01     2.22462         1.05134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60824317     iterations=     9 aa    -0.627710E-01     2.24013         1.09042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50566667     iterations=    20 aa     -2.63951        -1.62105        -1.50116    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99488957     iterations=    13 aa     0.669654        0.753300       -0.495337E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13382019     iterations=    13 aa     0.753561E-01   -0.329240        0.873780E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13382019     iterations=    12 aa    -0.295683       -0.278332        -2.04938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50566667     iterations=    10 aa     -1.05522       -0.241626         1.66725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05437061     iterations=     9 aa     -2.22720        -2.05782        0.101360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01762105     iterations=    13 aa    -0.605192        -2.29265       -0.334677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06087099     iterations=     8 aa     0.491822         1.12663         1.51335    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99488957     iterations=    16 aa      1.16139       -0.972652        -2.74744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17496800     iterations=    16 aa     -2.15922        0.621476         1.93056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24655173     iterations=    11 aa     0.946239         2.13315        0.398270    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99488957     iterations=     8 aa     0.107093         1.06057         1.08992    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99488957     iterations=    21 aa     -2.02672       -0.823906       -0.562492    
guidesymopt> BEST orientation guidesym value     -20.99488957     for aa      1.161386937       -0.9726524686        -2.747435762     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4214430     RMS=    0.6813763440E-02
guidesymcheck> mean and sd:         0.3853450942        0.3171757859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.4746617602        1.4746617602       -3.5832171393
guidesymcheck> mean and sd:         0.4227324262        0.3720264199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6985388843        2.3458102832       -2.4729001899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62412 E=    -120.409972594137     steps=  107 RMS= 0.62101E-02 Markov E=    -121.421443044957     t=     3762.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62413 E=    -119.033250968689     steps=  100 RMS= 0.72023E-02 Markov E=    -121.421443044957     t=     3762.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62414 E=    -121.105281860046     steps=   93 RMS= 0.69345E-02 Markov E=    -121.421443044957     t=     3762.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62415 E=    -120.626622729451     steps=   76 RMS= 0.54712E-02 Markov E=    -121.421443044957     t=     3762.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62416 E=    -121.420977493315     steps=   52 RMS= 0.70592E-02 Markov E=    -121.421443044957     t=     3762.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62417 E=    -119.499787641064     steps=  101 RMS= 0.64488E-02 Markov E=    -121.420977493315     t=     3762.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62418 E=    -121.000160420144     steps=   54 RMS= 0.69644E-02 Markov E=    -121.420977493315     t=     3763.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62419 E=    -121.428543530222     steps=  103 RMS= 0.75283E-02 Markov E=    -121.420977493315     t=     3763.0
guidesymopt> initial guidesym value for identity orientation=    -19.86501588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33245819    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15053110     iterations=    16 aa      2.20632        0.696990E-01    -1.90075    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06004458     iterations=    14 aa     -2.02721        0.690034       -0.772977    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42572051     iterations=    13 aa    -0.998579        0.703390E-01     1.13163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15053110     iterations=    11 aa    -0.742932         1.61725        0.843856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22325790     iterations=    14 aa      1.42148        -1.85696        0.600211E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12008506     iterations=    19 aa      1.57764         2.06480         1.35963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15053110     iterations=    15 aa     0.397656         1.65966       -0.137972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94788134     iterations=    10 aa     -1.14896         1.01582        0.128285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15178347     iterations=    11 aa     0.634007        -1.47993        -1.34933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28371946     iterations=    20 aa     -1.82831         1.12624        0.490080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13549675     iterations=    13 aa      1.63330        -1.13069         2.42867    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13549675     iterations=    14 aa     -1.65912        0.948456        -2.32832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28371946     iterations=    18 aa     0.232923E-01    -1.08959        -1.05751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17959280     iterations=    15 aa    -0.464775        0.149509        -2.12475    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.42572051     iterations=     9 aa      1.95559         1.86543         1.36745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12008506     iterations=    22 aa      1.49011         2.17331         1.39296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28371946     iterations=    20 aa     -2.36990       -0.248326         1.18764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28371946     iterations=    11 aa      1.27990        0.843954         2.69730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13035328     iterations=    10 aa    -0.155035        -1.00207        0.220491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25288076     iterations=    14 aa     -2.51045        0.517252        0.999838    
guidesymopt> BEST orientation guidesym value     -20.42572051     for aa      1.955588924         1.865427313         1.367447968     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4285435     RMS=    0.7528308297E-02
guidesymcheck> mean and sd:         0.5292306480        0.3933991361 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5000564514        0.3374345453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62420 E=    -119.086613156835     steps=   68 RMS= 0.72415E-02 Markov E=    -121.428543530222     t=     3763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62421 E=    -120.578788580938     steps=   63 RMS= 0.76262E-02 Markov E=    -121.428543530222     t=     3763.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62422 E=    -121.421308070286     steps=   80 RMS= 0.61449E-02 Markov E=    -121.428543530222     t=     3763.2
guidesymopt> initial guidesym value for identity orientation=    -19.90075011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35502344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04393898     iterations=    12 aa     0.893176E-01    -2.46491         1.45261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28377019     iterations=    11 aa    -0.863683         1.93929       -0.201599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53368168     iterations=    21 aa      1.93518        -1.05316        0.218247    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98529076     iterations=    10 aa     -1.56016        -1.46027       -0.143753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28491891     iterations=    10 aa     0.969571         2.41982        -1.29848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28377019     iterations=     9 aa      1.58461         1.94810        -1.35041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21555951     iterations=    20 aa     -1.59798        0.450321        0.603245E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16391254     iterations=    13 aa     -2.51536        0.931610         1.48661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19664711     iterations=     8 aa    -0.309632       -0.265129       -0.128736    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19664711     iterations=     7 aa    -0.469365        0.314649        -2.67762    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98529076     iterations=    14 aa    -0.107506         3.64280        -1.33396    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98529076     iterations=    11 aa     -2.35616        0.354050        -1.12235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53368168     iterations=    39 aa     -2.40728        -1.79673        -1.49604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07627225     iterations=     8 aa      2.06986        0.705562         1.51513    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98529076     iterations=     8 aa    -0.994893         1.03128         2.58317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90018404     iterations=     6 aa     -1.79526        0.348557        0.972217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60887663     iterations=    18 aa     0.930486        -1.29437         2.58786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28491891     iterations=    10 aa      1.02590        0.756757E-01     1.29953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53368168     iterations=    13 aa     0.218671         1.11824        -1.95195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16391254     iterations=     7 aa    -0.432599         2.13590        0.556664    
guidesymopt> BEST orientation guidesym value     -20.98529076     for aa    -0.1075060637         3.642803593        -1.333963744     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4213081     RMS=    0.6144873006E-02
guidesymcheck> mean and sd:         0.4256845631        0.3720066122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7561970222        1.7561970222       -2.4769290351
guidesymcheck> mean and sd:         0.3866060009        0.3153480427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5224064673        2.6185875034       -3.5798159535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62423 E=    -121.421511618631     steps=   63 RMS= 0.79986E-02 Markov E=    -121.421308070286     t=     3763.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62424 E=    -120.813895824464     steps=  109 RMS= 0.76362E-02 Markov E=    -121.421511618631     t=     3763.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62425 E=    -121.428497744785     steps=   49 RMS= 0.75199E-02 Markov E=    -121.421511618631     t=     3763.3
guidesymopt> initial guidesym value for identity orientation=    -19.86189709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99406785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59838224     iterations=     9 aa     0.636670        -1.31919         2.30427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31036520     iterations=    11 aa     -1.00471       -0.231543        -1.35695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01870584     iterations=    11 aa      1.98508         1.31213         1.76934    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99406785     iterations=    15 aa     -2.31103       -0.930638E-02   -0.978241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59838224     iterations=    10 aa     0.112392        -1.27448         1.70648    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12138022     iterations=     7 aa      1.27695        0.814258        0.987887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43508472     iterations=    26 aa      2.32138        0.572051        0.979834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14926785     iterations=     9 aa      1.82774        -1.35115        0.552076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10325002     iterations=    13 aa    -0.270233       -0.286823        -1.93110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16299502     iterations=    20 aa      1.84788       -0.399995        0.476394    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43508472     iterations=     8 aa    -0.972575        0.173277        0.932552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27725684     iterations=    11 aa     -2.00459        -2.14142         1.61417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12228449     iterations=     8 aa     0.349850         2.10660        0.128917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16299502     iterations=    11 aa    -0.500966        -2.19204        -1.57893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43508472     iterations=    17 aa    -0.599850        0.743615       -0.387050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43508472     iterations=    18 aa     -1.05833       -0.326044         1.79242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43508472     iterations=    12 aa    -0.999226       -0.819486         2.46550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25359894     iterations=    11 aa    -0.907445         2.12350        0.109851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00968529     iterations=    12 aa    -0.362370       -0.306054E-01     2.87002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14734837     iterations=     9 aa     0.578101         1.15102        -1.50575    
guidesymopt> BEST orientation guidesym value     -20.99406785     for aa     -2.330294186        0.1062520518        -1.027257156     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4284977     RMS=    0.7519928251E-02
guidesymcheck> mean and sd:         0.4143960672        0.3681554483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6318315503        1.6318315503       -2.4764071815
guidesymcheck> mean and sd:         0.3811962736        0.3252399706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5893771147        2.6943723034       -3.5698716443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62426 E=    -120.191039242442     steps=  131 RMS= 0.67892E-02 Markov E=    -121.428497744785     t=     3763.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62427 E=    -120.560407443254     steps=   84 RMS= 0.64078E-02 Markov E=    -121.428497744785     t=     3763.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62428 E=    -120.916200944933     steps=  106 RMS= 0.79597E-02 Markov E=    -121.428497744785     t=     3763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62429 E=    -120.362232612154     steps=   87 RMS= 0.71216E-02 Markov E=    -121.428497744785     t=     3763.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62430 E=    -120.669072558192     steps=   88 RMS= 0.71200E-02 Markov E=    -121.428497744785     t=     3763.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62431 E=    -120.683697932751     steps=  118 RMS= 0.64833E-02 Markov E=    -121.428497744785     t=     3763.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62432 E=    -120.210840516845     steps=   83 RMS= 0.61320E-02 Markov E=    -121.428497744785     t=     3763.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62433 E=    -120.172033229469     steps=   77 RMS= 0.71871E-02 Markov E=    -121.428497744785     t=     3763.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62434 E=    -120.429279042216     steps=   83 RMS= 0.62496E-02 Markov E=    -121.428497744785     t=     3763.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62435 E=    -119.277583559984     steps=  113 RMS= 0.58089E-02 Markov E=    -121.428497744785     t=     3764.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62436 E=    -120.338833756272     steps=  113 RMS= 0.74713E-02 Markov E=    -121.428497744785     t=     3764.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62437 E=    -121.428754384822     steps=   50 RMS= 0.68752E-02 Markov E=    -121.428497744785     t=     3764.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62438 E=    -120.983567260903     steps=   86 RMS= 0.78098E-02 Markov E=    -121.428754384822     t=     3764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62439 E=    -120.747899169870     steps=   74 RMS= 0.73368E-02 Markov E=    -121.428754384822     t=     3764.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62440 E=    -121.428912666199     steps=   52 RMS= 0.62630E-02 Markov E=    -121.428754384822     t=     3764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62441 E=    -120.846356837165     steps=   82 RMS= 0.72972E-02 Markov E=    -121.428912666199     t=     3764.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62442 E=    -120.410174213462     steps=   66 RMS= 0.62350E-02 Markov E=    -121.428912666199     t=     3764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62443 E=    -121.427775541311     steps=   47 RMS= 0.76361E-02 Markov E=    -121.428912666199     t=     3764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62444 E=    -121.428383878883     steps=   53 RMS= 0.63187E-02 Markov E=    -121.427775541311     t=     3764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62445 E=    -121.427997357470     steps=   52 RMS= 0.79658E-02 Markov E=    -121.428383878883     t=     3764.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62446 E=    -120.008636667350     steps=  124 RMS= 0.72619E-02 Markov E=    -121.427997357470     t=     3764.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62447 E=    -120.041226345533     steps=  116 RMS= 0.59910E-02 Markov E=    -121.427997357470     t=     3764.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62448 E=    -121.428181162144     steps=   57 RMS= 0.76856E-02 Markov E=    -121.427997357470     t=     3764.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62449 E=    -120.543770821023     steps=   99 RMS= 0.68078E-02 Markov E=    -121.428181162144     t=     3764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62450 E=    -121.428986932542     steps=   57 RMS= 0.64145E-02 Markov E=    -121.428181162144     t=     3764.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62451 E=    -121.398943077034     steps=   51 RMS= 0.78315E-02 Markov E=    -121.428986932542     t=     3764.6
guidesymopt> initial guidesym value for identity orientation=    -19.93715727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49812438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95527833     iterations=     8 aa    -0.444645        -1.64905       -0.603012E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92665649     iterations=    11 aa    -0.618380E-01     1.12817         1.30080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08504336     iterations=    21 aa      1.38912        0.274187         1.76247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32081156     iterations=    10 aa      1.45225        0.140286       -0.303142    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92665649     iterations=    13 aa     -2.24445         1.36181        -1.49497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45383498     iterations=    20 aa    -0.466630        -2.42800        -1.08579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32081156     iterations=    10 aa     -1.63204        0.792113        -1.07827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19708782     iterations=     7 aa      1.52315         1.57916       -0.581517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45383498     iterations=     9 aa     0.819873         1.09521        -2.71638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32081156     iterations=    13 aa      1.47104       -0.382677E-01   -0.502241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17029017     iterations=    12 aa     0.828264        -1.71213       -0.783196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16374541     iterations=    12 aa     0.789305         2.33274        -1.98345    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43143103     iterations=    18 aa    -0.461119        0.660724        0.242969E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95527833     iterations=     8 aa    -0.625046        -1.59452       -0.224189    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92665649     iterations=    14 aa     -1.52968        0.818036         2.97734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21534811     iterations=    10 aa      1.56370         1.97424       -0.906093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42372662     iterations=    11 aa     -1.01843         1.95978       -0.510121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21213213     iterations=     8 aa     -1.00232       -0.157839         1.03022    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92665649     iterations=    14 aa     -2.28111         1.20601        -1.45623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19708782     iterations=     8 aa      2.61738       -0.308958        -1.43382    
guidesymopt> BEST orientation guidesym value     -20.92665649     for aa     -2.244448958         1.361808716        -1.494967261     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3989431     RMS=    0.7831473367E-02
guidesymcheck> mean and sd:         0.4343639391        0.3957207383 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6813783705        1.6813783705       -2.6362003864
      14        1.7955939527        1.7955939527       -3.9374241119
guidesymcheck> suggest replacing atom       14 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62452 E=     -121.4036331670 steps=   56 RMS= 0.58617E-02                               t=     3764.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62453 E=     -120.4995578801 steps=   49 RMS= 0.68621E-02                               t=     3764.7
guidesymcheck> mean and sd:         0.3963539200        0.3347367063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -121.3989431     to     -121.4036332    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62454 E=    -121.402276156167     steps=   47 RMS= 0.75021E-02 Markov E=    -121.403633167027     t=     3764.7
guidesymopt> initial guidesym value for identity orientation=    -19.94148450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49442945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13463920     iterations=    13 aa     0.174413       -0.267460E-01    -1.84933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46032421     iterations=    11 aa      1.88357         2.03894         1.38822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20654801     iterations=     9 aa     -2.02504       -0.531873         2.52465    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92189721     iterations=    13 aa      1.09886        0.235899        -1.25286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12119841     iterations=    11 aa      1.06911         1.20952         1.47793    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92189721     iterations=     9 aa     -2.32394        0.953900        -1.38807    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92189721     iterations=     7 aa     -2.30095         1.10662        -1.43177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20351386     iterations=     9 aa    -0.296796       -0.831256        -1.18623    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92189721     iterations=    10 aa      1.26195       -0.470653        -2.23552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48155747     iterations=     8 aa     -1.01380       -0.410450         2.48588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46032421     iterations=     5 aa     0.267695        -2.32737       -0.801850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32804737     iterations=     9 aa     0.805219        -1.78002        -2.18338    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49442945     iterations=    11 aa      2.20870       -0.574635        -1.14554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95423666     iterations=     6 aa     -2.50056       -0.546495        -1.63997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42347952     iterations=    11 aa     0.328753         2.41349        -1.13346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10855330     iterations=    13 aa     0.410878       -0.748472         2.56698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12119841     iterations=    15 aa    -0.311233         2.16049        -1.85091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48155747     iterations=    16 aa      2.32783       -0.691860        0.641926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10690829     iterations=     7 aa    -0.289401        0.827754E-01     2.23407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20351386     iterations=     8 aa     -1.12394         2.03397        0.219002    
guidesymopt> BEST orientation guidesym value     -20.92189721     for aa      1.098861203        0.2358991304        -1.252857174     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4022762     RMS=    0.7502074720E-02
guidesymcheck> mean and sd:         0.3967490286        0.3339349198 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334538980        0.3934755533 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6501906450        2.3137264556       -2.6507244781
      14        1.8100677738        2.6447429548       -3.9354342872
guidesymcheck> suggest replacing atom       14 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62455 E=     -121.4027916163 steps=   54 RMS= 0.67181E-02                               t=     3764.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62456 E=     -120.5002064228 steps=   51 RMS= 0.65092E-02                               t=     3764.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62457 E=    -121.095407870129     steps=   70 RMS= 0.67874E-02 Markov E=    -121.402276156167     t=     3764.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62458 E=    -120.154900796517     steps=  210 RMS= 0.70397E-02 Markov E=    -121.402276156167     t=     3765.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62459 E=    -120.065779690182     steps=   85 RMS= 0.75882E-02 Markov E=    -121.402276156167     t=     3765.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62460 E=    -120.034910889854     steps=  127 RMS= 0.79431E-02 Markov E=    -121.402276156167     t=     3765.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62461 E=    -121.205240423502     steps=   71 RMS= 0.57323E-02 Markov E=    -121.402276156167     t=     3765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62462 E=    -121.204959270996     steps=   61 RMS= 0.66807E-02 Markov E=    -121.402276156167     t=     3765.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62463 E=    -121.401842321148     steps=   63 RMS= 0.78015E-02 Markov E=    -121.402276156167     t=     3765.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62464 E=    -121.021277143137     steps=   84 RMS= 0.74774E-02 Markov E=    -121.401842321148     t=     3765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62465 E=    -120.405578356248     steps=  108 RMS= 0.78705E-02 Markov E=    -121.401842321148     t=     3765.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62466 E=    -121.234374099438     steps=   64 RMS= 0.42151E-02 Markov E=    -121.401842321148     t=     3765.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62467 E=    -120.902065882003     steps=   81 RMS= 0.71233E-02 Markov E=    -121.401842321148     t=     3765.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62468 E=    -121.403397964957     steps=   76 RMS= 0.74684E-02 Markov E=    -121.401842321148     t=     3765.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62469 E=    -120.380312674919     steps=   90 RMS= 0.51806E-02 Markov E=    -121.403397964957     t=     3765.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62470 E=    -119.545371679695     steps=  158 RMS= 0.67931E-02 Markov E=    -121.403397964957     t=     3765.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62471 E=    -121.205245054806     steps=   64 RMS= 0.73605E-02 Markov E=    -121.403397964957     t=     3765.6
guidesymopt> initial guidesym value for identity orientation=    -20.04795358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68436524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37118262     iterations=    16 aa     -1.26088        -1.21180        0.747272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18597795     iterations=    16 aa      1.69448       -0.242531        0.181403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64305757     iterations=    12 aa     -1.00040       -0.522906E-01     1.39309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92969642     iterations=     7 aa     -2.32102        0.269658        -1.11847    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92969642     iterations=    20 aa     0.679941        -2.23534         1.11815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37118262     iterations=     7 aa     0.370625        -2.22872         1.99239    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92969642     iterations=    10 aa      1.92131        -1.85003         1.52223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33446786     iterations=    11 aa     0.147298       -0.274333       -0.391253    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33446786     iterations=     9 aa      1.77085         2.45761       -0.456899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33446786     iterations=    10 aa    -0.162906E-01   -0.338748        -1.46333    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23401923     iterations=    19 aa     0.887334         1.19560        -1.27643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27843606     iterations=     9 aa    -0.812134         2.17487        0.619179E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53513313     iterations=    16 aa     0.175913         2.27392        0.910853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27575599     iterations=     6 aa     -1.01191        -1.08292        -2.62901    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92969642     iterations=    14 aa      1.16549        0.242491E-01    -1.53682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35446210     iterations=    14 aa     0.362701E-01    -1.94532       -0.944675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37118262     iterations=    12 aa    -0.312285E-01    -2.11310         1.80111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33446786     iterations=     8 aa     -2.45255         1.44562        0.151476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45921925     iterations=    11 aa     0.341540E-01     2.26694        0.671460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25287677     iterations=    10 aa     0.129793        0.236600E-01    0.980747    
guidesymopt> BEST orientation guidesym value     -20.92969642     for aa      1.921314487        -1.850034470         1.522231230     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2052451     RMS=    0.7360548169E-02
guidesymcheck> mean and sd:         0.4462703513        0.3908581723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6954849634        1.6954849634       -2.8039616113
guidesymcheck> mean and sd:         0.4258457451        0.3856191297 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.0991543494        3.7946393128       -2.8039616113
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62472 E=    -119.247268076157     steps=   74 RMS= 0.61730E-02 Markov E=    -121.205245054806     t=     3765.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62473 E=    -121.205539477031     steps=   57 RMS= 0.50826E-02 Markov E=    -121.205245054806     t=     3765.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62474 E=    -119.380730938724     steps=  114 RMS= 0.61682E-02 Markov E=    -121.205539477031     t=     3765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62475 E=    -120.889466587347     steps=   59 RMS= 0.69941E-02 Markov E=    -121.205539477031     t=     3765.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62476 E=    -121.204366057779     steps=   51 RMS= 0.77489E-02 Markov E=    -121.205539477031     t=     3765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62477 E=    -121.205487236048     steps=   44 RMS= 0.60338E-02 Markov E=    -121.204366057779     t=     3765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62478 E=    -121.205178740651     steps=   67 RMS= 0.70151E-02 Markov E=    -121.205487236048     t=     3765.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62479 E=    -120.997048990363     steps=  146 RMS= 0.51059E-02 Markov E=    -121.205178740651     t=     3766.0
guidesymopt> initial guidesym value for identity orientation=    -20.08368668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64597437    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56696038     iterations=     9 aa    -0.430152        0.909959         1.94007    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05444480     iterations=     7 aa      2.46494        0.242814E-02   -0.139163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33982571     iterations=    13 aa     -1.69162       -0.227342        0.326803E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23225781     iterations=     7 aa     -1.11016         1.93129        0.914936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56696038     iterations=    10 aa     -1.25525        -1.92633        0.241072E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18351766     iterations=    10 aa    -0.410075E-01    0.344205         2.02146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38072955     iterations=     8 aa      1.43485       -0.126445       -0.866522E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46688334     iterations=    10 aa      1.47454         2.26692        -1.45361    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64694094     iterations=     9 aa    -0.731577        -1.26034         2.99719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60143282     iterations=     9 aa     -1.07478        0.821114E-01    -1.37616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63248042     iterations=    10 aa    -0.507174        -2.25264        0.679803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46688334     iterations=    19 aa     0.616115       -0.786097       -0.465682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60143282     iterations=    24 aa      2.25105        0.750419E-01   -0.727082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46688334     iterations=    12 aa     0.673961       -0.729823       -0.317587    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64694094     iterations=    16 aa    -0.989264E-01     1.00396        -1.55445    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25070186     iterations=    10 aa    -0.123072        0.329579       -0.460290E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33982571     iterations=     9 aa     -1.63777        0.646127       -0.719476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46688334     iterations=    10 aa    -0.579697         2.17695       -0.743175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62780032     iterations=    18 aa     -2.33979        0.826395        -1.27359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33635916     iterations=    15 aa     -2.09021        0.502055         1.94265    
guidesymopt> BEST orientation guidesym value     -20.64694094     for aa    -0.7315771828        -1.260335010         2.997185915     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9970490     RMS=    0.5105934677E-02
guidesymcheck> mean and sd:         0.4750871848        0.3192555174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4606594414        1.4606594414       -3.9003517670
guidesymcheck> mean and sd:         0.4955534880        0.3581518810 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9344778947        2.7304955790       -2.7343090508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62480 E=    -120.958446447490     steps=   68 RMS= 0.70784E-02 Markov E=    -120.997048990363     t=     3766.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62481 E=    -120.997423801842     steps=   72 RMS= 0.78741E-02 Markov E=    -120.997048990363     t=     3766.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62482 E=    -120.774700789410     steps=   80 RMS= 0.72817E-02 Markov E=    -120.997423801842     t=     3766.2
guidesymopt> initial guidesym value for identity orientation=    -20.21050649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72283871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67987028     iterations=    12 aa    -0.862398        -2.15243        0.562818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47545984     iterations=     9 aa    -0.267819       -0.319246        -2.65178    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73022743     iterations=     8 aa     0.935694         1.10075         2.61768    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95641409     iterations=    22 aa      1.10862        -1.89160       -0.366001    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95641409     iterations=    14 aa      1.16809         2.85262         1.54099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46945986     iterations=     9 aa     -1.00049       -0.566778        -1.39182    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95641409     iterations=     9 aa     -1.21144        -2.30091        -1.33673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47191332     iterations=     8 aa     0.871363        0.678835        0.556953    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95641409     iterations=    13 aa     0.978688        -1.97467       -0.444282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53269972     iterations=    20 aa     0.847671         1.56274       -0.527792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36895025     iterations=     7 aa      1.79862       -0.678070         1.38795    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95641409     iterations=     7 aa      2.11025       -0.653272        0.475184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39877169     iterations=     8 aa     0.173959E-01   -0.137211        -2.11517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52004911     iterations=    24 aa    -0.804537        -1.78137         1.22663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47545984     iterations=    18 aa      2.28788        -2.57391       -0.448237E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82544300     iterations=     9 aa      1.28322        0.815417         1.11501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36895025     iterations=     8 aa      1.24208        -1.25415        0.790754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69175811     iterations=    13 aa      1.64547       -0.989720        0.192854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36895025     iterations=     7 aa     -1.06746         1.05898        0.885849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39877169     iterations=     9 aa      2.63284        -1.90863        0.443387E-01
guidesymopt> BEST orientation guidesym value     -20.95641409     for aa      1.168085437         2.852624363         1.540993963     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7747008     RMS=    0.7281670182E-02
guidesymcheck> mean and sd:         0.4691604904        0.3454437580 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4646639339        0.3317741431 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6759428618        2.3913668865       -3.5735111752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62483 E=    -120.383415137389     steps=  177 RMS= 0.51070E-02 Markov E=    -120.774700789410     t=     3766.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62484 E=    -119.519971865013     steps=  174 RMS= 0.59067E-02 Markov E=    -120.774700789410     t=     3766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62485 E=    -120.775814509906     steps=   62 RMS= 0.52223E-02 Markov E=    -120.774700789410     t=     3766.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62486 E=    -120.900291618694     steps=   61 RMS= 0.72645E-02 Markov E=    -120.775814509906     t=     3766.5
guidesymopt> initial guidesym value for identity orientation=    -20.14450363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74630630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56515224     iterations=     9 aa     0.267727         2.40299        -1.13072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63505682     iterations=    12 aa     -2.41610       -0.822155         1.14411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20746539     iterations=    11 aa    -0.870868E-01    -1.15378       -0.693129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49451850     iterations=    14 aa      1.40070         1.67071       -0.210971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65890481     iterations=    11 aa     0.531424        0.758154        0.638234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67130490     iterations=    10 aa      1.21767       -0.848961       -0.853285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32299500     iterations=     8 aa     -1.77341       -0.324311        -2.02561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30262759     iterations=     8 aa      2.89683        -1.82684        0.582763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27762633     iterations=    12 aa      1.07306        -1.47718        -2.48477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32299500     iterations=     9 aa     0.850874         1.54508       -0.586653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62691165     iterations=    14 aa      2.38609       -0.360658       -0.965506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49451850     iterations=    11 aa     -1.01500       -0.311927        -1.38934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32299500     iterations=    13 aa      1.18891        -1.07946         1.51480    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77694506     iterations=    13 aa     -1.18434        0.924503E-01    -1.34804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03807879     iterations=     6 aa    -0.552713       -0.500410        -1.73785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63505682     iterations=     8 aa      1.36641         2.23338        -1.22183    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77694506     iterations=     6 aa     -1.20647        0.375238        -1.73548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74630630     iterations=    15 aa     0.140226        0.856589        0.762016    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94060957     iterations=    12 aa     0.481215        -2.20345       -0.762706    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75619963     iterations=    20 aa     -2.31482         1.15135        -1.39466    
guidesymopt> BEST orientation guidesym value     -20.94060957     for aa     0.4812147000        -2.203446141       -0.7627061260     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9002916     RMS=    0.7264538854E-02
guidesymcheck> mean and sd:         0.4735993742        0.3731203494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6405292383        1.6405292383       -3.7447626329
guidesymcheck> mean and sd:         0.4511302464        0.3427698203 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62487 E=    -120.903246777702     steps=   77 RMS= 0.68994E-02 Markov E=    -120.900291618694     t=     3766.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62488 E=    -121.459559838917     steps=  126 RMS= 0.41655E-02 Markov E=    -120.903246777702     t=     3766.6
guidesymopt> initial guidesym value for identity orientation=    -20.37562688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89382413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53386828     iterations=     9 aa     0.245988       -0.121741        -2.21399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72160867     iterations=    22 aa     0.302881        -1.04659         1.98817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58798327     iterations=    10 aa     -1.14439       -0.751426         1.37740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68772709     iterations=     9 aa     -2.80879         1.13258        0.367431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44773133     iterations=    12 aa     -2.39264        0.196891         1.98195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72175322     iterations=     8 aa     -2.39002       -0.367993        0.885360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44773133     iterations=     9 aa    -0.973019         1.57155        0.879559    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72175322     iterations=     8 aa     0.894645       -0.234667        0.854315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44773133     iterations=    13 aa    -0.413998         1.73194        0.426671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72160867     iterations=    16 aa    -0.959687       -0.107185        -1.22451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72160867     iterations=    14 aa      1.76304        -2.34173        -1.40631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53386828     iterations=     9 aa     -1.56073         2.73876       -0.347260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68772709     iterations=     9 aa      1.30209         2.59591       -0.161266    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02336059     iterations=    19 aa     0.132243        -2.24459        0.840732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66346481     iterations=    11 aa    -0.124579         2.24726         1.12851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58798327     iterations=     9 aa     -1.18390       -0.627155         1.22020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72175322     iterations=    16 aa     -2.07799        -1.75266         1.28847    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37572659     iterations=    14 aa     0.397414         3.30656       -0.805570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72175322     iterations=     7 aa    -0.828525        -1.03702        -2.76471    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68772709     iterations=    19 aa     0.421387E-01     2.88338        0.291311E-02
guidesymopt> BEST orientation guidesym value     -21.02336059     for aa     0.1322432804        -2.244592904        0.8407322357     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4595598     RMS=    0.4165520978E-02
guidesymcheck> mean and sd:         0.4640173646        0.3772802871 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4430507662        0.3497341247 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.6522313197        2.8318180652       -3.5145607927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62489 E=    -120.672693522375     steps=   79 RMS= 0.45048E-02 Markov E=    -121.459559838917     t=     3766.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62490 E=    -121.329032195944     steps=   54 RMS= 0.37915E-02 Markov E=    -121.459559838917     t=     3766.7
guidesymopt> initial guidesym value for identity orientation=    -20.46917864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82280636    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75913067     iterations=    13 aa     0.544038E-02   -0.231884        0.198719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63581850     iterations=    15 aa     0.937349        -1.17818        0.958963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47212190     iterations=    10 aa      1.86336        -1.81631       -0.155730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70671250     iterations=    15 aa      1.63691         1.50237       -0.917817E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77027978     iterations=    21 aa      2.31425         1.88478        -1.37864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75603115     iterations=    15 aa    -0.179648         1.27070        -1.08763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70671250     iterations=    31 aa      2.36340       -0.102063       -0.835660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77027978     iterations=    13 aa    -0.927983       -0.996347        -2.90201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63581850     iterations=     8 aa     -1.50991         1.11747         1.22863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70220913     iterations=     8 aa     -1.14986         1.46589        -1.27646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63581850     iterations=    18 aa      1.54567         1.18692        -1.42812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70671250     iterations=    21 aa    -0.350228         2.41068        0.991272    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82280636     iterations=    11 aa    -0.515853        0.849290       -0.644793    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82280636     iterations=    14 aa      1.49710        -1.57230       -0.156034    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15299829     iterations=    11 aa     0.591055        0.819537        0.996152E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25511510     iterations=     9 aa     -1.87964       -0.705447         2.27787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37892503     iterations=    15 aa     -1.15723        0.978386E-01     2.43702    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15299829     iterations=    16 aa      1.19374       -0.218411        -1.92827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17881936     iterations=    11 aa      2.03225        -1.09543        -1.81673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43765597     iterations=    11 aa     0.776088         1.03908        0.475035    
guidesymopt> BEST orientation guidesym value     -21.15299829     for aa      1.193739424       -0.2184107916        -1.928265535     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3290322     RMS=    0.3791525115E-02
guidesymcheck> mean and sd:         0.4190150790        0.3064561975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4142249837        1.4142249837       -3.5098232407
guidesymcheck> mean and sd:         0.4254738218        0.3245066341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5236818788        1.7127945876       -3.6931917070
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62491 E=    -119.403877184344     steps=  189 RMS= 0.59412E-02 Markov E=    -121.329032195944     t=     3766.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62492 E=    -121.327596744688     steps=   69 RMS= 0.69753E-02 Markov E=    -121.329032195944     t=     3766.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62493 E=    -120.954406160899     steps=   59 RMS= 0.59972E-02 Markov E=    -121.327596744688     t=     3767.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62494 E=    -121.458743702748     steps=   52 RMS= 0.69765E-02 Markov E=    -121.327596744688     t=     3767.0
guidesymopt> initial guidesym value for identity orientation=    -20.50182185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82283728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54881363     iterations=    16 aa     -1.76651         1.08832         1.49546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68922901     iterations=    15 aa     0.954200        -1.32297        -1.45302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64397838     iterations=     9 aa    -0.186801E-01     2.37007       -0.437483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68299768     iterations=    16 aa      2.16702       -0.302698E-02   -0.786499    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93783985     iterations=    12 aa     -1.18563       -0.236283         1.76556    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93783985     iterations=    13 aa     -1.14846       -0.221679E-01     1.45476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68360039     iterations=    17 aa    -0.903221       -0.318815       -0.334415    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21071034     iterations=    13 aa    -0.767966         1.09017         2.33396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68922901     iterations=    13 aa     0.798697        -1.49458        -1.65334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50701376     iterations=     9 aa     -1.08607        0.376665E-01    -1.99426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82283728     iterations=    10 aa    -0.839620E-01     2.91289        0.593785E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64397838     iterations=     9 aa     -1.88898         1.44015        0.462558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93783985     iterations=    30 aa    -0.206116         1.07580        -1.07324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69375193     iterations=     9 aa     0.346995E-01    0.697580         1.11950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25222070     iterations=     8 aa     0.613324         1.59784        -1.12969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59742035     iterations=    13 aa     -2.50452        0.286087        0.484595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37088572     iterations=    10 aa     0.171181        0.225504       -0.520083E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69375193     iterations=     7 aa    -0.267857        0.728909         1.88531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93783985     iterations=    10 aa      2.05387       -0.659535        0.565687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45759028     iterations=    14 aa      1.03340       -0.214978       -0.830809    
guidesymopt> BEST orientation guidesym value     -21.21071034     for aa    -0.7679660545         1.090170487         2.333959690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4587437     RMS=    0.6976548653E-02
guidesymcheck> mean and sd:         0.4115334538        0.3019872756 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4121346527        0.3016670497 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62495 E=    -121.459523755501     steps=   72 RMS= 0.49833E-02 Markov E=    -121.458743702748     t=     3767.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62496 E=    -120.275813215277     steps=   75 RMS= 0.60659E-02 Markov E=    -121.459523755501     t=     3767.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62497 E=    -119.198087334705     steps=  151 RMS= 0.67633E-02 Markov E=    -121.459523755501     t=     3767.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62498 E=    -120.203873470741     steps=   87 RMS= 0.51834E-02 Markov E=    -121.459523755501     t=     3767.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62499 E=    -121.459531806061     steps=   62 RMS= 0.47628E-02 Markov E=    -121.459523755501     t=     3767.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62500 E=    -121.459260247215     steps=   48 RMS= 0.68093E-02 Markov E=    -121.459531806061     t=     3767.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62501 E=    -119.666014609953     steps=  105 RMS= 0.78505E-02 Markov E=    -121.459260247215     t=     3767.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62502 E=    -120.341228592666     steps=  131 RMS= 0.68466E-02 Markov E=    -121.459260247215     t=     3767.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62503 E=    -121.459442299655     steps=   59 RMS= 0.71288E-02 Markov E=    -121.459260247215     t=     3767.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62504 E=    -121.161306941729     steps=  114 RMS= 0.69328E-02 Markov E=    -121.459442299655     t=     3767.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62505 E=    -121.080275357124     steps=   56 RMS= 0.71785E-02 Markov E=    -121.459442299655     t=     3767.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62506 E=    -121.458867663764     steps=   72 RMS= 0.67359E-02 Markov E=    -121.459442299655     t=     3767.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62507 E=    -120.184921813943     steps=   66 RMS= 0.62845E-02 Markov E=    -121.458867663764     t=     3767.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62508 E=    -119.813118307861     steps=   70 RMS= 0.73781E-02 Markov E=    -121.458867663764     t=     3767.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62509 E=    -121.429981187239     steps=  148 RMS= 0.76490E-02 Markov E=    -121.458867663764     t=     3767.8
guidesymopt> initial guidesym value for identity orientation=    -20.56732179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28859573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85841370     iterations=    20 aa     -1.42858       -0.584981        -3.51886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53186455     iterations=     8 aa      1.08502        -1.20292        -1.01654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73493372     iterations=    22 aa    -0.779399E-01   -0.181450        0.251240E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70092266     iterations=     9 aa    -0.602842       -0.786788        0.638886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38508409     iterations=    10 aa    -0.788203         1.39604        0.219829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69817450     iterations=    11 aa     0.199962        -1.14673         1.84589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53186455     iterations=     8 aa      1.51431       -0.213173        0.821155E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93779820     iterations=    42 aa    -0.795389        -2.38777        -1.27845    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28859573     iterations=    15 aa     0.573315        -2.27310         1.04220    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.28859573     iterations=    14 aa     -2.23259       -0.338968       -0.825411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59292123     iterations=    14 aa     -1.11366        0.181538        -2.20988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70092266     iterations=    17 aa      2.12803        -1.21026        -1.14533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93779820     iterations=     9 aa      2.23024       -0.144966        0.677893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70092266     iterations=     8 aa      2.07554        -1.36445        -1.19903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84306341     iterations=    10 aa    -0.533565         1.06243       -0.484430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73493372     iterations=    13 aa     0.239984       -0.151923         2.83673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65642913     iterations=    17 aa      1.34416         2.75285        0.714097    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28859573     iterations=    10 aa     -2.06719       -0.751895       -0.610167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93779820     iterations=     9 aa     -1.09466       -0.370966         1.79189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59292123     iterations=     7 aa     -1.72439         1.96468         1.18187    
guidesymopt> BEST orientation guidesym value     -21.28859573     for aa     0.5733151966        -2.273096515         1.042200603     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4299812     RMS=    0.7649016816E-02
guidesymcheck> mean and sd:         0.4114002228        0.3044533986 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4056386448        0.2966264143 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62510 E=    -120.646522471071     steps=   74 RMS= 0.68239E-02 Markov E=    -121.429981187239     t=     3767.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62511 E=    -120.764127411323     steps=   81 RMS= 0.79942E-02 Markov E=    -121.429981187239     t=     3767.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62512 E=    -120.881995374496     steps=   56 RMS= 0.73769E-02 Markov E=    -121.429981187239     t=     3768.0
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62513 E=    -119.707818143943     steps=  138 RMS= 0.65538E-02 Markov E=    -121.429981187239     t=     3768.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62514 E=    -119.750193383093     steps=   60 RMS= 0.68770E-02 Markov E=    -121.429981187239     t=     3768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62515 E=    -121.032909886173     steps=   84 RMS= 0.73832E-02 Markov E=    -121.429981187239     t=     3768.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62516 E=    -118.697703570559     steps=   58 RMS= 0.69861E-02 Markov E=    -121.429981187239     t=     3768.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62517 E=    -118.694020834803     steps=   97 RMS= 0.66008E-02 Markov E=    -121.429981187239     t=     3768.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62518 E=    -121.540854329119     steps=   53 RMS= 0.70888E-02 Markov E=    -121.429981187239     t=     3768.2
guidesymopt> initial guidesym value for identity orientation=    -20.34470466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65539509    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82421649     iterations=    10 aa      1.68497        -1.28607        0.281485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44987967     iterations=    11 aa      2.73343       -0.174547E-01    0.258140    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65539509     iterations=    12 aa     0.117991       -0.209877         1.72913    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79396922     iterations=    13 aa     0.313891       -0.811109       -0.756996    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02391671     iterations=    19 aa     -2.18435         1.60746        -1.47593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59701054     iterations=    12 aa    -0.793740        -1.17078       -0.842339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10941467     iterations=     5 aa     -1.44871        0.153517       -0.874408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11900138     iterations=    12 aa     0.689862         1.53110        0.100515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70825012     iterations=    11 aa    -0.709281         1.30993        -2.88617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82421649     iterations=    20 aa    -0.429464        0.953161       -0.472316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50861084     iterations=    11 aa      1.29578        -1.39806       -0.769264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59701054     iterations=     6 aa      1.12419        -1.05177         1.49836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59701054     iterations=     9 aa     -1.91380        0.953910         1.61692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50853569     iterations=    16 aa      1.07670        -2.49159        0.784003    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02391671     iterations=    22 aa     0.742215        0.672150       -0.263837    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82421649     iterations=     9 aa    -0.744416        0.721654        0.213849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36561956     iterations=    10 aa     -1.76216       -0.728099        0.262432    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02391671     iterations=    14 aa      2.91565        -1.02822         1.58200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25161782     iterations=     6 aa     -2.59119        0.495161         1.52055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31392385     iterations=     8 aa     0.683025         1.59944         1.86306    
guidesymopt> BEST orientation guidesym value     -21.02391671     for aa     0.7422149951        0.6721499989       -0.2638369216     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5408543     RMS=    0.7088819502E-02
guidesymcheck> mean and sd:         0.4029416653        0.2676395455 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4235815027        0.3033532640 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3877294487        2.3927091497       -3.5139790452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62519 E=    -120.697549338015     steps=  135 RMS= 0.56285E-02 Markov E=    -121.540854329119     t=     3768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62520 E=    -120.655857466207     steps=   84 RMS= 0.57186E-02 Markov E=    -121.540854329119     t=     3768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62521 E=    -120.748501581451     steps=   74 RMS= 0.71748E-02 Markov E=    -121.540854329119     t=     3768.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62522 E=    -120.169080566649     steps=   86 RMS= 0.55454E-02 Markov E=    -121.540854329119     t=     3768.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62523 E=    -120.644043056177     steps=   64 RMS= 0.59519E-02 Markov E=    -121.540854329119     t=     3768.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62524 E=    -120.348555348988     steps=  120 RMS= 0.53501E-02 Markov E=    -121.540854329119     t=     3768.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62525 E=    -121.537173107496     steps=   67 RMS= 0.66297E-02 Markov E=    -121.540854329119     t=     3768.6
guidesymopt> initial guidesym value for identity orientation=    -20.33767968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71912222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03119795     iterations=    12 aa     -1.21379        -1.77285        0.105348    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03260271     iterations=    14 aa    -0.752361E-01    -2.34555        0.849800    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03260271     iterations=    14 aa     0.394798        0.879445        0.746923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46173994     iterations=    20 aa     -1.58084        0.426939       -0.122616    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59717091     iterations=     9 aa     -1.50724       -0.604985        -1.79157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14793978     iterations=    12 aa     0.837987        0.129165        0.300800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38771633     iterations=     8 aa      1.24855       -0.292094       -0.734273    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03119795     iterations=    12 aa      1.98608        -1.84788         1.47049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40072460     iterations=    11 aa     -2.80387         1.14188       -0.793960E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03260271     iterations=    14 aa     0.522869        -2.39836         1.07528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72187831     iterations=    13 aa     0.902299        0.723334         2.48162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72187831     iterations=    22 aa     -2.40742       -0.532063        0.871228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85078144     iterations=    11 aa      2.20766         1.38907         1.46633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24333120     iterations=     8 aa     -2.68521        0.363012         1.55158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85078144     iterations=    15 aa     -1.16109       -0.415989E-03     1.54464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46518630     iterations=    22 aa    -0.981474        -2.83954       -0.694978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14793978     iterations=     7 aa     0.815750        0.268280        0.610106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72187831     iterations=    15 aa     0.903684        0.717402         2.47331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84221465     iterations=    17 aa      1.07690         1.15452        -2.83251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67812519     iterations=     8 aa      2.12680        -1.24719        -1.12123    
guidesymopt> BEST orientation guidesym value     -21.03260271     for aa    -0.7523613191E-01    -2.345554165        0.8497996614     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5371731     RMS=    0.6629686496E-02
guidesymcheck> mean and sd:         0.4491951629        0.3313932152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7466472923        1.7466472923       -3.6662631696
guidesymcheck> mean and sd:         0.4291537765        0.2865286894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3273421036        1.9814164435       -3.4373454306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62526 E=    -121.538184818618     steps=   55 RMS= 0.63842E-02 Markov E=    -121.537173107496     t=     3768.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62527 E=    -121.471660914184     steps=  117 RMS= 0.65145E-02 Markov E=    -121.538184818618     t=     3768.8
guidesymopt> initial guidesym value for identity orientation=    -19.99238549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28796057    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51374170     iterations=    15 aa    -0.974938        -2.34764        -1.34626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27682813     iterations=     8 aa      1.60836        -1.00522       -0.455810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31447874     iterations=    13 aa     -1.47948         1.07458         1.23975    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51374170     iterations=    23 aa    -0.324663         1.01209        -1.07268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44724645     iterations=    18 aa      1.14524         1.89750        0.269889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28796057     iterations=     9 aa     0.275851E-01   -0.201387         1.03958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40269756     iterations=    14 aa     0.643221E-01    -2.57607        0.558370    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55104633     iterations=    24 aa     0.968988        0.504829E-01     1.24349    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44724645     iterations=     8 aa     0.426091         2.24419        0.651979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31447874     iterations=    10 aa      1.62275         1.08024        -1.57090    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57955333     iterations=    11 aa     -2.08714       -0.878986       -0.363873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51374170     iterations=    23 aa    -0.298525        -2.36584        -1.12247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98520148     iterations=     9 aa      2.03246       -0.688962        -1.59679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97835639     iterations=     8 aa     -1.01625        0.316097         2.14621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27682813     iterations=    17 aa     -1.07575       -0.994158         1.64206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34088723     iterations=    13 aa     -1.46812       -0.955654         1.01828    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.67305433     iterations=     9 aa      1.18205       -0.213130        -1.94871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44724645     iterations=    10 aa     -1.01161        0.977906        -2.77471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93144959     iterations=    13 aa      1.97251        0.479776        -2.34247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95673565     iterations=     8 aa     0.558876        0.232403        0.402211    
guidesymopt> BEST orientation guidesym value     -20.67305433     for aa      1.182050253       -0.2131299156        -1.948711064     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4716609     RMS=    0.6514505741E-02
guidesymcheck> mean and sd:         0.4471581837        0.2835606501 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4601601525        0.3115210439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62528 E=    -120.909690316811     steps=  105 RMS= 0.77897E-02 Markov E=    -121.471660914184     t=     3768.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62529 E=    -120.429845361476     steps=  123 RMS= 0.72994E-02 Markov E=    -121.471660914184     t=     3768.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62530 E=    -120.975253993564     steps=   91 RMS= 0.53683E-02 Markov E=    -121.471660914184     t=     3769.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62531 E=    -121.453727708424     steps=   62 RMS= 0.43119E-02 Markov E=    -121.471660914184     t=     3769.0
guidesymopt> initial guidesym value for identity orientation=    -20.13597718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40712479    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82288658     iterations=    12 aa      1.26613        -2.14195         1.25036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57767970     iterations=    11 aa     0.931609       -0.152346        0.878075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62483653     iterations=    14 aa     0.385210        -2.56841        0.593397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67276769     iterations=    11 aa    -0.324364        -2.30458        -1.12846    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82288658     iterations=    10 aa      1.21169       -0.622047        -2.47413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56576929     iterations=    21 aa    -0.246448         2.41491        0.953561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14293658     iterations=     8 aa     0.538135         1.08318         1.60129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30807358     iterations=    22 aa     0.433759         2.34965       -0.632471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57767970     iterations=    12 aa     -2.34084       -0.498029        0.876981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41026971     iterations=     8 aa      1.25871       -0.991072         1.27433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07837104     iterations=     6 aa     -1.47068        -1.76723        -1.45381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57767970     iterations=    10 aa     0.979692        0.434673E-01     1.25800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57767970     iterations=    12 aa     -1.39170         1.76334       -0.290757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41026971     iterations=    22 aa      1.70491       -0.517494         1.82477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35161917     iterations=     8 aa      2.16436        -2.22197        0.368143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56576929     iterations=    12 aa    -0.490706       -0.780754        0.494459    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26942242     iterations=    19 aa      2.85607        0.312647       -0.359870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13049996     iterations=     8 aa     0.622413E-01     1.63861         2.11131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57767970     iterations=    10 aa     0.395333       -0.862493       -0.938102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42413719     iterations=     8 aa     0.459756         1.82906        -2.58805    
guidesymopt> BEST orientation guidesym value     -20.82288658     for aa      1.211693056       -0.6220470379        -2.474131611     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4537277     RMS=    0.4311882627E-02
guidesymcheck> mean and sd:         0.4517746118        0.3249637336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6306673582        1.6306673582       -3.4473778719
guidesymcheck> mean and sd:         0.4460558748        0.3180908306 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62532 E=    -120.910125613000     steps=   85 RMS= 0.60366E-02 Markov E=    -121.453727708424     t=     3769.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62533 E=    -120.932281491861     steps=   90 RMS= 0.78289E-02 Markov E=    -121.453727708424     t=     3769.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62534 E=    -120.329508158211     steps=  121 RMS= 0.44857E-02 Markov E=    -121.453727708424     t=     3769.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62535 E=    -121.453621139484     steps=   48 RMS= 0.56765E-02 Markov E=    -121.453727708424     t=     3769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62536 E=    -120.799360321352     steps=  111 RMS= 0.46613E-02 Markov E=    -121.453621139484     t=     3769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62537 E=    -121.121395426029     steps=   48 RMS= 0.66843E-02 Markov E=    -121.453621139484     t=     3769.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62538 E=    -121.453749375112     steps=   66 RMS= 0.78472E-02 Markov E=    -121.453621139484     t=     3769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62539 E=    -120.606697881372     steps=   77 RMS= 0.60140E-02 Markov E=    -121.453749375112     t=     3769.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62540 E=    -121.471118829575     steps=   65 RMS= 0.56629E-02 Markov E=    -121.453749375112     t=     3769.5
guidesymopt> initial guidesym value for identity orientation=    -20.05135231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36130618    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52702696     iterations=    16 aa    -0.994062        0.928055        -2.68373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02308245     iterations=    15 aa      1.42648        0.996029        -1.86882    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52702696     iterations=    11 aa     0.438196         2.25483        0.687250    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77918159     iterations=    12 aa    -0.297743        -2.19324        0.607350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62325411     iterations=    18 aa     -1.01455        0.292605        0.738112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27193978     iterations=    10 aa     -1.34373        -2.70083        0.164883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62325411     iterations=    11 aa      1.74079        -1.19942        0.100065    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51651398     iterations=     5 aa     0.603735        0.300800       -0.971301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54537644     iterations=    10 aa     -1.34721         1.81416       -0.306721    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77918159     iterations=    10 aa     -2.24624       -0.368902       -0.833232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51651398     iterations=    12 aa     0.321363        0.562584        0.165186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03363835     iterations=     7 aa      1.71568        -1.65032        0.685189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11803127     iterations=     6 aa     -1.06054        -1.68817         1.00333    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11803127     iterations=    15 aa      1.28442        0.787318E-01   -0.352824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62325411     iterations=     7 aa     -1.00638        -2.31335        -1.37213    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03363835     iterations=    15 aa     -2.97093        0.556484E-01    -1.35232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52702696     iterations=    13 aa    -0.826388         2.38234         1.16796    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77918159     iterations=    12 aa      1.13229       -0.559471E-02    -1.64976    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62325411     iterations=    15 aa     0.275363         1.21999        -1.97695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97349538     iterations=    11 aa     -1.63492        -1.92121       -0.597477    
guidesymopt> BEST orientation guidesym value     -20.77918159     for aa      1.132286719       -0.5594708735E-02    -1.649761421     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4711188     RMS=    0.5662854344E-02
guidesymcheck> mean and sd:         0.4502939586        0.3142910882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.5228825079        1.5228825079       -3.5001256114
guidesymcheck> mean and sd:         0.4441496379        0.3120822159 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62541 E=    -120.502346128705     steps=   76 RMS= 0.76299E-02 Markov E=    -121.471118829575     t=     3769.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62542 E=    -119.343953123475     steps=   79 RMS= 0.65270E-02 Markov E=    -121.471118829575     t=     3769.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62543 E=    -121.337795487129     steps=   86 RMS= 0.57500E-02 Markov E=    -121.471118829575     t=     3769.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62544 E=    -121.582259433782     steps=   83 RMS= 0.76808E-02 Markov E=    -121.471118829575     t=     3769.7
guidesymopt> initial guidesym value for identity orientation=    -20.18422742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60956821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60956821     iterations=     9 aa     -1.65107         2.50526        0.225545    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37246589     iterations=    10 aa     -2.06501         1.28064        0.517403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34377507     iterations=    11 aa     -1.63115       -0.963999        0.433116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49171616     iterations=    15 aa     0.895827        -1.17839         1.20505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53242286     iterations=     8 aa      1.61234        -1.00585       -0.443605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49171616     iterations=     8 aa     0.114189        -1.37065        0.269736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20518788     iterations=    12 aa     0.557263       -0.627179E-01   -0.784737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49171616     iterations=    20 aa     0.311162E-01     1.77188        0.872406E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92662111     iterations=     9 aa      1.14159       -0.875463E-02    -1.64589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60956821     iterations=    20 aa    -0.241938       -0.506546E-01    -2.19462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22286805     iterations=    11 aa     0.744319         2.00565       -0.172030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34377507     iterations=     9 aa      1.17323       -0.751769        -1.34116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60956821     iterations=    12 aa    -0.305730        0.896463E-01    -3.17046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53242286     iterations=     7 aa    -0.242972         1.54573        -1.97388    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79971338     iterations=     8 aa    -0.381060        0.997327       -0.927822    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92662111     iterations=    19 aa     0.869312        0.534902       -0.639280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20488023     iterations=    18 aa     -2.08126        -1.46715        -1.02610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79971338     iterations=    27 aa      1.80830        -1.10888        0.172196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60956821     iterations=    16 aa      3.03468       -0.726044       -0.313363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22286805     iterations=     8 aa     -1.20103         1.92765        0.867567    
guidesymopt> BEST orientation guidesym value     -20.92662111     for aa      1.141590980       -0.8754634688E-02    -1.645885183     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5822594     RMS=    0.7680813656E-02
guidesymcheck> mean and sd:         0.4211190139        0.2880635519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3818329997        1.3818329997       -3.5786417131
guidesymcheck> mean and sd:         0.4388042707        0.3230346361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4273637056        1.8703507689       -3.1289726846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62545 E=    -121.408374633641     steps=   56 RMS= 0.68259E-02 Markov E=    -121.582259433782     t=     3769.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62546 E=    -121.445366868165     steps=   72 RMS= 0.68103E-02 Markov E=    -121.582259433782     t=     3769.8
guidesymopt> initial guidesym value for identity orientation=    -20.11646877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89087948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89087948     iterations=     6 aa      1.19340        -2.16916         1.24331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21342396     iterations=    12 aa      2.82146        0.353422         1.30583    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45305645     iterations=    17 aa      1.98370        -2.47291        0.272653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32864202     iterations=     9 aa     -1.20200       -0.484857        -3.04771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73002779     iterations=    11 aa     0.822242       -0.378166        0.478622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45586945     iterations=    12 aa     0.342023E-01    -1.02336         1.54417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73002779     iterations=    11 aa    -0.676506        -1.07491        -2.62285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74123858     iterations=    15 aa      2.19015       -0.199030        0.709496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73002779     iterations=     9 aa     0.796227         1.21231         3.00206    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57989264     iterations=    12 aa      2.42181         1.76291       -0.244966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73002779     iterations=    13 aa    -0.179302        -1.05662        -1.93626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48471784     iterations=     8 aa     -1.26610       -0.141534        0.546379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49500851     iterations=    24 aa      2.16177       -0.849722        -1.22479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56872720     iterations=    13 aa     0.797776         1.86983         2.05944    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48471784     iterations=     7 aa      1.78876       -0.609969       -0.169007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45586945     iterations=    10 aa     0.274168        -1.06183         1.93859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48471784     iterations=     9 aa    -0.775095         1.12986        -1.30730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45586945     iterations=    14 aa    -0.223013       -0.937461         1.05612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74123858     iterations=    14 aa      2.13600       -0.404060        0.601180    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74123858     iterations=    10 aa     -1.06861       -0.956667         2.51442    
guidesymopt> BEST orientation guidesym value     -20.89087948     for aa      1.193402382        -2.169162704         1.243309538     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4453669     RMS=    0.6810255745E-02
guidesymcheck> mean and sd:         0.4424445164        0.3055235213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.3919756881        1.3919756881       -3.6577075298
guidesymcheck> mean and sd:         0.4369841137        0.2885004732 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.3583091173        2.6199867118       -3.5792478768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62547 E=    -119.817245634205     steps=   90 RMS= 0.76890E-02 Markov E=    -121.445366868165     t=     3769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62548 E=    -120.223321856169     steps=   92 RMS= 0.61803E-02 Markov E=    -121.445366868165     t=     3769.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62549 E=    -120.786435906471     steps=   74 RMS= 0.61181E-02 Markov E=    -121.445366868165     t=     3770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62550 E=    -119.764806798622     steps=   89 RMS= 0.71691E-02 Markov E=    -121.445366868165     t=     3770.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62551 E=    -121.425835668135     steps=   78 RMS= 0.77380E-02 Markov E=    -121.445366868165     t=     3770.1
guidesymopt> initial guidesym value for identity orientation=    -20.16607018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79187068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10291336     iterations=    16 aa     -2.11434         1.50677         1.93589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53009849     iterations=    13 aa      1.52934       -0.190702        0.149514    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79187068     iterations=     9 aa     -1.00054        0.323591        0.688922    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61344436     iterations=    18 aa     0.584174         2.17487        0.624640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72929497     iterations=     9 aa    -0.839927         2.17002       -0.532020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51548364     iterations=    18 aa     -1.96106        0.877873         1.62290    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59992067     iterations=     8 aa      1.96247         2.23480       -0.190301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48647491     iterations=     7 aa      1.10999        -1.68890        -1.02084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72929497     iterations=    19 aa      1.49305         2.32190        -1.27865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53009849     iterations=    10 aa     -1.58886       -0.482871        0.790077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59992067     iterations=    12 aa      3.12072       -0.247440       -0.323064    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79187068     iterations=    14 aa      1.02817        -1.88387       -0.448910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61344436     iterations=    20 aa      2.30002       -0.943600        -1.17624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16944441     iterations=     7 aa    -0.636909         1.35599        0.965090E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36766743     iterations=    11 aa    -0.578207         2.45988        -1.87604    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91722117     iterations=    16 aa      1.02619        0.266288        -1.17830    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72929497     iterations=    10 aa     -2.16127        0.772356        0.363010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72929497     iterations=     8 aa     0.932039       -0.408506E-01     1.20311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49100931     iterations=    12 aa    -0.155298        -2.06425        -2.33407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65090025     iterations=    16 aa    -0.659200E-01    0.734169         1.31555    
guidesymopt> BEST orientation guidesym value     -20.91722117     for aa      1.026185934        0.2662877768        -1.178297270     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4258357     RMS=    0.7738016152E-02
guidesymcheck> mean and sd:         0.4242918268        0.2834712768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4140931959        1.4140931959       -3.5799806223
guidesymcheck> mean and sd:         0.4428194550        0.3232189305 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62552 E=    -120.745107556658     steps=  104 RMS= 0.66351E-02 Markov E=    -121.425835668135     t=     3770.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62553 E=    -120.066526181841     steps=  140 RMS= 0.72440E-02 Markov E=    -121.425835668135     t=     3770.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62554 E=    -121.136813880197     steps=   66 RMS= 0.79006E-02 Markov E=    -121.425835668135     t=     3770.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62555 E=    -121.581675408321     steps=   56 RMS= 0.70864E-02 Markov E=    -121.425835668135     t=     3770.3
guidesymopt> initial guidesym value for identity orientation=    -20.11120008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80271715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50078368     iterations=    11 aa    -0.523657E-01   -0.216242       -0.305865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66293131     iterations=    16 aa      1.41594         2.35926        -1.35418    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57682537     iterations=     8 aa    -0.655733E-01     2.27316        -1.97543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57682537     iterations=    10 aa     -1.06531        -1.67702         1.52493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25024165     iterations=    11 aa    -0.650708        -2.70840        0.684012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63792086     iterations=    11 aa     0.877458        0.255795       -0.724634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66293131     iterations=    11 aa    -0.743766         2.18727       -0.661031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63792086     iterations=     9 aa      1.04410        -2.43066         1.22063    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83180701     iterations=     9 aa    -0.562415        -2.09955        0.470137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42371225     iterations=     9 aa     0.907080        -1.17755         1.23559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50078368     iterations=     9 aa     -1.72935         2.40900        0.214236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31674923     iterations=    16 aa     0.195654        -1.09906       -0.304006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59578269     iterations=    20 aa    -0.874768       -0.354172       -0.708063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02803655     iterations=    14 aa      1.42094         1.19258        0.458565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59578269     iterations=    12 aa    -0.512366       -0.775348        0.408410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07438319     iterations=    14 aa    -0.351534         1.90764         1.16246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17722671     iterations=     9 aa      2.49948       -0.733704         1.09944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48263661     iterations=    11 aa    -0.269464E-01     2.07101        -1.90276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54661151     iterations=    11 aa      1.23919        -2.64647        -1.71627    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07438319     iterations=    11 aa     0.211904         1.82961        0.758854    
guidesymopt> BEST orientation guidesym value     -20.83180701     for aa    -0.5624146313        -2.099546148        0.4701369480     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5816754     RMS=    0.7086424116E-02
guidesymcheck> mean and sd:         0.4640672672        0.3517620904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5679863137        1.5679863137       -2.7738515371
guidesymcheck> mean and sd:         0.4367996335        0.2987592251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4043173840        2.5754449506       -3.5755429536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62556 E=    -121.582263942195     steps=   62 RMS= 0.68955E-02 Markov E=    -121.581675408321     t=     3770.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62557 E=    -121.581993453261     steps=   88 RMS= 0.76911E-02 Markov E=    -121.582263942195     t=     3770.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62558 E=    -121.580527361374     steps=  105 RMS= 0.72980E-02 Markov E=    -121.581993453261     t=     3770.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62559 E=    -121.335527926768     steps=   92 RMS= 0.68304E-02 Markov E=    -121.580527361374     t=     3770.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62560 E=    -118.298171302257     steps=  112 RMS= 0.74104E-02 Markov E=    -121.580527361374     t=     3770.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62561 E=    -120.134670980607     steps=   51 RMS= 0.65132E-02 Markov E=    -121.580527361374     t=     3770.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62562 E=    -120.602855438920     steps=  145 RMS= 0.64189E-02 Markov E=    -121.580527361374     t=     3770.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62563 E=    -121.582697150120     steps=   50 RMS= 0.74975E-02 Markov E=    -121.580527361374     t=     3770.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62564 E=    -120.423872226320     steps=   88 RMS= 0.70502E-02 Markov E=    -121.582697150120     t=     3770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62565 E=    -121.457144246817     steps=   73 RMS= 0.79423E-02 Markov E=    -121.582697150120     t=     3770.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62566 E=    -120.486021348449     steps=   73 RMS= 0.73254E-02 Markov E=    -121.582697150120     t=     3770.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62567 E=    -121.582996935425     steps=   62 RMS= 0.66330E-02 Markov E=    -121.582697150120     t=     3770.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62568 E=    -120.490671951581     steps=   53 RMS= 0.76037E-02 Markov E=    -121.582996935425     t=     3771.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62569 E=    -121.266866187386     steps=  133 RMS= 0.67602E-02 Markov E=    -121.582996935425     t=     3771.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62570 E=    -121.006847901104     steps=   85 RMS= 0.69003E-02 Markov E=    -121.582996935425     t=     3771.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62571 E=    -120.055106033265     steps=  132 RMS= 0.65490E-02 Markov E=    -121.582996935425     t=     3771.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62572 E=    -120.010605759008     steps=   61 RMS= 0.77197E-02 Markov E=    -121.582996935425     t=     3771.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62573 E=    -120.827470855887     steps=  123 RMS= 0.67301E-02 Markov E=    -121.582996935425     t=     3771.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62574 E=    -120.768600894279     steps=   69 RMS= 0.63605E-02 Markov E=    -121.582996935425     t=     3771.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62575 E=    -119.585696820517     steps=  158 RMS= 0.76047E-02 Markov E=    -121.582996935425     t=     3771.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62576 E=    -120.010784844118     steps=  101 RMS= 0.74701E-02 Markov E=    -121.582996935425     t=     3771.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62577 E=    -119.354546965655     steps=  114 RMS= 0.66733E-02 Markov E=    -121.582996935425     t=     3771.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62578 E=    -120.725392470890     steps=   70 RMS= 0.68988E-02 Markov E=    -121.582996935425     t=     3771.6
guidesymopt> initial guidesym value for identity orientation=    -20.15409400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98873539    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08214872     iterations=    10 aa      1.03396        0.106770         1.73976    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38334941     iterations=    17 aa      1.45591       -0.833746         1.48846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98873539     iterations=    10 aa      1.89035        -1.99766         1.14463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98873539     iterations=    13 aa     0.123939        -2.42679        0.629775    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98873539     iterations=    14 aa    -0.600247        0.840387         2.28310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27357170     iterations=    16 aa      1.17981        0.583053       -0.245288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43186618     iterations=     7 aa     -1.34895        -1.04993         1.38191    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08214872     iterations=    10 aa     -2.43903       -0.410008         1.01017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32117094     iterations=     8 aa     0.396285         2.52768        0.932953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49653098     iterations=     7 aa    -0.486832         1.69430        0.520626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91470861     iterations=    13 aa    -0.839195        0.573999        0.178071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19283871     iterations=    10 aa    -0.518536        0.796072        0.905914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17675245     iterations=    10 aa     0.318193         2.10403        0.142206    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08214872     iterations=    10 aa     0.402918       -0.817348       -0.508281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36728243     iterations=    12 aa     -1.34539        0.666080        0.364597    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08214872     iterations=    10 aa     0.791428       -0.458756        0.585251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35427577     iterations=    16 aa      2.47096         1.48873       -0.255391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43186618     iterations=    19 aa    -0.578470        -2.05022         2.21535    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08214872     iterations=    11 aa     -1.75751        -2.44359         1.42123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60496265     iterations=     8 aa      2.32023        -1.19964        -1.20482    
guidesymopt> BEST orientation guidesym value     -21.08214872     for aa     0.4029182715       -0.8173478758       -0.5082807385     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7253925     RMS=    0.6898831786E-02
guidesymcheck> mean and sd:         0.4256502980        0.3257599995 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4206405614        0.3264252242 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62579 E=    -120.187168063934     steps=  149 RMS= 0.78149E-02 Markov E=    -120.725392470890     t=     3771.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62580 E=    -120.371357776591     steps=   69 RMS= 0.63692E-02 Markov E=    -120.725392470890     t=     3771.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62581 E=    -119.411177605145     steps=  106 RMS= 0.74511E-02 Markov E=    -120.725392470890     t=     3771.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62582 E=    -121.031552195935     steps=   97 RMS= 0.75850E-02 Markov E=    -120.725392470890     t=     3771.8
guidesymopt> initial guidesym value for identity orientation=    -20.17374045    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05766922    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05766922     iterations=     7 aa     -1.18822        -1.98907        0.619788E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96397557     iterations=    17 aa    -0.486599        -1.01040        -2.13947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66992144     iterations=    12 aa    -0.587355E-02   -0.310049        0.626786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97217263     iterations=    14 aa      1.23339         1.84416        0.232677    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05766922     iterations=    11 aa     -1.69797        -1.59039       -0.220806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79618764     iterations=    10 aa     -1.57207       -0.794847         2.03083    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40555507     iterations=    15 aa    -0.292943        0.119203       -0.103813    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05766922     iterations=    12 aa     -2.56126        0.770792        -1.11633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73033836     iterations=    11 aa     -1.95590        0.859207         1.65438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96397557     iterations=    10 aa     0.827289         2.35823        -1.04687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97217263     iterations=    17 aa     -1.36422         2.25767         1.29374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73033836     iterations=    26 aa      1.11819        -1.06187         1.43610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38928516     iterations=     8 aa     -1.20876         1.75267         1.80080    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05766922     iterations=    13 aa     0.366571E-01    0.866822         1.04803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97217263     iterations=    14 aa    -0.970083       -0.176293        -1.09231    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05766922     iterations=    16 aa     0.709879        -2.38705        0.846458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53286213     iterations=    10 aa     -1.04049        -1.03469        -2.11450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17242598     iterations=     6 aa      1.06783        -1.97864        -2.12501    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05766922     iterations=    23 aa    -0.222902E-01    0.878635         1.17440    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05766922     iterations=     5 aa     -2.55687        0.822258        -1.12746    
guidesymopt> BEST orientation guidesym value     -21.05766922     for aa     -2.556868274        0.8222579939        -1.127458407     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0315522     RMS=    0.7585006642E-02
guidesymcheck> mean and sd:         0.4323698957        0.2896346229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3023296585        1.3023296585       -3.4383664540
guidesymcheck> mean and sd:         0.4414319605        0.3078122711 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6053354841        1.9728674746       -3.3294589699
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62583 E=    -120.960227737948     steps=   53 RMS= 0.79423E-02 Markov E=    -121.031552195935     t=     3771.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62584 E=    -119.960728685289     steps=   72 RMS= 0.74794E-02 Markov E=    -121.031552195935     t=     3771.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62585 E=    -120.484079827566     steps=   88 RMS= 0.69001E-02 Markov E=    -121.031552195935     t=     3772.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62586 E=    -121.032529492271     steps=   68 RMS= 0.63366E-02 Markov E=    -121.031552195935     t=     3772.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62587 E=    -120.161016679723     steps=   85 RMS= 0.64442E-02 Markov E=    -121.032529492271     t=     3772.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62588 E=    -121.032817549847     steps=   62 RMS= 0.56088E-02 Markov E=    -121.032529492271     t=     3772.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62589 E=    -120.611611165132     steps=   77 RMS= 0.77490E-02 Markov E=    -121.032817549847     t=     3772.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62590 E=    -120.983083018158     steps=  115 RMS= 0.74557E-02 Markov E=    -121.032817549847     t=     3772.2
guidesymopt> initial guidesym value for identity orientation=    -20.06132537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98005759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02843417     iterations=     7 aa     0.401406        -2.20478       -0.833037    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04814099     iterations=    10 aa     0.350977        -2.40940        0.695103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38205534     iterations=     8 aa     0.970627        -1.56940        0.216590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02843417     iterations=    16 aa     -1.11656       -0.115927         1.39274    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04814099     iterations=    17 aa     0.922898        0.108907        -1.65030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93324945     iterations=    10 aa     0.471783        -2.23850        0.969178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98005759     iterations=    10 aa    -0.201863       -0.991826         1.02320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37845917     iterations=     7 aa    -0.273172        0.144947       -0.232183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41844853     iterations=    16 aa     -1.14592        -2.17161       -0.419694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02843417     iterations=     8 aa     -1.09460       -0.742110         2.24545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98005759     iterations=     9 aa      2.17599        0.567039       -0.622728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98005759     iterations=     7 aa    -0.896701       -0.410850       -0.704950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98005759     iterations=    21 aa     0.428244        -1.10369         2.04498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98005759     iterations=     7 aa    -0.570926         2.34200         1.05911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38076119     iterations=    10 aa     0.510533        -1.54383       -0.124092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98005759     iterations=    12 aa    -0.997701       -0.214138        -1.10368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39328766     iterations=     9 aa     -2.83474        0.141535E-01   -0.484051    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04814099     iterations=    10 aa     -2.58884        0.458717        -1.05248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78456726     iterations=    11 aa     0.504003       -0.713489       -0.230595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78873736     iterations=    10 aa     -1.09036        0.163545        -1.23121    
guidesymopt> BEST orientation guidesym value     -21.04814099     for aa     0.9228983658        0.1089071424        -1.650298784     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9830830     RMS=    0.7455738530E-02
guidesymcheck> mean and sd:         0.4554362900        0.3209754739 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.5374295460        1.5374295460       -3.0386080679
guidesymcheck> mean and sd:         0.4555085395        0.3236995773 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62591 E=    -120.101053466401     steps=   63 RMS= 0.47147E-02 Markov E=    -120.983083018158     t=     3772.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62592 E=    -120.614906730587     steps=   83 RMS= 0.76836E-02 Markov E=    -120.983083018158     t=     3772.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62593 E=    -120.379760146854     steps=  150 RMS= 0.67505E-02 Markov E=    -120.983083018158     t=     3772.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62594 E=    -120.903987106727     steps=   94 RMS= 0.72682E-02 Markov E=    -120.983083018158     t=     3772.5
guidesymopt> initial guidesym value for identity orientation=    -20.32903850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92001025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68030321     iterations=    11 aa      1.04747        -1.20906         1.07223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59971979     iterations=     8 aa     -2.31964         1.54553         1.28496    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58915651     iterations=    13 aa     -1.81372       -0.276258         2.05615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76395984     iterations=    16 aa    -0.497793         1.02771       -0.147029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64011054     iterations=    10 aa     -1.06411        -1.95349         1.21665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58915651     iterations=     7 aa     -1.76644       -0.982038E-01     1.92415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76855016     iterations=     7 aa     -1.11220        -1.56909         1.28814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57765432     iterations=     8 aa    -0.378199E-01    -2.03719         1.39551    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09989649     iterations=    14 aa     -1.14041       -0.355763         1.63671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68030321     iterations=     9 aa     -1.31618         1.20545         1.18207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00777705     iterations=    27 aa    -0.490914       -0.920046        0.469828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48210304     iterations=    10 aa      1.86072        -1.74377       -0.891037    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09989649     iterations=    11 aa      1.22383        -1.73251       -0.414328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43474570     iterations=     8 aa    -0.199697        0.826071        0.178809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57171006     iterations=     8 aa     0.281543         1.44122       -0.767132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62295179     iterations=     9 aa     0.737584        -2.50199         1.92924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05069430     iterations=    13 aa     0.583430E-01   -0.962054        -1.34539    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09989649     iterations=    16 aa    -0.973166        -1.12806         2.56570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76395984     iterations=     9 aa      1.67235        -1.17321        0.540673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61448553     iterations=    12 aa     -1.62295        0.746738       -0.173666    
guidesymopt> BEST orientation guidesym value     -21.09989649     for aa      1.223829409        -1.732506989       -0.4143281793     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9039871     RMS=    0.7268197533E-02
guidesymcheck> mean and sd:         0.4781826348        0.3539318769 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5004057695        0.4291333367 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.9613860857        3.3135978772       -3.0755466387
      14        2.2710309626        3.1910584995       -3.6566782811
guidesymcheck> suggest replacing atom       14 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62595 E=     -119.1459642096 steps=  101 RMS= 0.78874E-02                               t=     3772.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62596 E=     -120.0132400592 steps=   52 RMS= 0.53858E-02                               t=     3772.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62597 E=    -120.324690749728     steps=  145 RMS= 0.67321E-02 Markov E=    -120.903987106727     t=     3772.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62598 E=    -120.082274873403     steps=  131 RMS= 0.77579E-02 Markov E=    -120.903987106727     t=     3772.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62599 E=    -120.878566756758     steps=   74 RMS= 0.78529E-02 Markov E=    -120.903987106727     t=     3772.8
guidesymopt> initial guidesym value for identity orientation=    -20.34209014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25411785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67304222     iterations=     6 aa    -0.736988E-01    -1.00039       -0.865130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67304222     iterations=    10 aa    -0.326606       -0.997935        -1.30646    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61660629     iterations=    22 aa      1.00511        0.896018        0.986285    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98095147     iterations=    14 aa     -2.33074        0.378228E-01    -1.07358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54175528     iterations=    11 aa     -2.53442       -0.515360       -0.695181E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59971481     iterations=    11 aa    -0.380144        0.503282E-01    -2.70907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01569802     iterations=     8 aa      1.60977         1.38842       -0.150864    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25411785     iterations=    10 aa    -0.586015        0.888244       -0.666496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91891256     iterations=    13 aa     -2.14506       -0.915245       -0.270125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95777269     iterations=    13 aa     -1.00159         2.29128         1.38914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98095147     iterations=    15 aa     0.562472        0.859983        0.955905E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75027051     iterations=     8 aa    -0.409808         1.74576        0.303279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97072772     iterations=     7 aa     -2.40504       -0.158119        0.765740    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61640627     iterations=     6 aa     0.781081       -0.769802         2.34824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55502428     iterations=    14 aa     0.639384        -1.36352        -1.35603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01569802     iterations=    12 aa      2.29610       -0.986107        -1.32327    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25411785     iterations=    26 aa     -1.12310       -0.103352         1.28330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97072772     iterations=    10 aa    -0.218147        -1.02066        -2.00728    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71414461     iterations=    13 aa     0.942014         3.22068        0.219931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92786606     iterations=     9 aa      1.41505        -1.12122        0.139634    
guidesymopt> BEST orientation guidesym value     -21.25411785     for aa    -0.5860150406        0.8882443279       -0.6664955339     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8785668     RMS=    0.7852918082E-02
guidesymcheck> mean and sd:         0.4502604299        0.3839819016 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9843726641        1.9843726641       -3.6575253438
guidesymcheck> mean and sd:         0.4355450927        0.3389833135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6434447222        2.2303798342       -3.3236161617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62600 E=    -120.713679196896     steps=  102 RMS= 0.77122E-02 Markov E=    -120.878566756758     t=     3772.9
guidesymopt> initial guidesym value for identity orientation=    -20.36762660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41012424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99221781     iterations=    12 aa     -1.83489        -1.12358       -0.435281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57587735     iterations=     9 aa    -0.103035         2.06919         2.40295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81883081     iterations=    12 aa     -1.32451        -1.97535       -0.210176E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81712909     iterations=    10 aa    -0.549366        -2.27079        0.303760    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63582652     iterations=    11 aa     -2.11845         2.56887       -0.216361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63582652     iterations=     7 aa      1.64788        -2.42363        0.163081    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41012424     iterations=    14 aa    -0.650079        0.822689       -0.506128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62660012     iterations=    11 aa     -1.66814       -0.981785        0.540912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64718507     iterations=    18 aa    -0.673708         1.53473        0.594603    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41012424     iterations=     8 aa     0.292428         1.25877        -2.09279    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77220129     iterations=    20 aa    -0.988842         1.23289        -2.69496    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41012424     iterations=    13 aa    -0.713178E-01     1.17029        -1.59415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82984544     iterations=     8 aa     0.569349        -2.54512         1.02618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99840736     iterations=    14 aa     0.888911       -0.173952        0.671768    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63582652     iterations=    11 aa    -0.290263        0.797199E-01     2.38294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77220129     iterations=    12 aa    -0.380161        -1.04585         1.00194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81712909     iterations=    14 aa    -0.552265        0.849106         2.07909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64296598     iterations=     5 aa    -0.224383        -1.89092         1.33498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48927356     iterations=     7 aa      2.60471        0.739593       -0.591720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99840736     iterations=     7 aa    -0.738497E-01     2.47536       -0.982397    
guidesymopt> BEST orientation guidesym value     -21.41012424     for aa     0.2924279766         1.258771962        -2.092792631     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7136792     RMS=    0.7712191239E-02
guidesymcheck> mean and sd:         0.4147424041        0.3651272516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        2.0813140463        2.0813140463       -3.6646865276
guidesymcheck> mean and sd:         0.4141099593        0.3432063639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6809807765        2.3189200602       -3.2714983263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62601 E=    -120.552701084619     steps=   89 RMS= 0.63438E-02 Markov E=    -120.713679196896     t=     3773.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62602 E=    -120.225420242666     steps=   81 RMS= 0.72834E-02 Markov E=    -120.713679196896     t=     3773.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62603 E=    -120.869733747066     steps=   97 RMS= 0.69568E-02 Markov E=    -120.713679196896     t=     3773.1
guidesymopt> initial guidesym value for identity orientation=    -20.31649832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10595126    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81104609     iterations=     9 aa     -1.41809       -0.136124E-01    0.288070    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10909046     iterations=    11 aa     -1.30145       -0.290886         1.83001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01346940     iterations=    12 aa     0.271603         1.48505        -1.58422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10595126     iterations=    12 aa      2.21406       -0.309063        0.715208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56977769     iterations=    11 aa    -0.550365        -2.63919        0.526288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96253521     iterations=    19 aa     -1.11518        0.400772        -1.78975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63449711     iterations=    10 aa    -0.583587        -1.35023        -1.92339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07537751     iterations=    14 aa     0.463842        0.905036        0.330562    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.07537751     iterations=    11 aa     0.153427E-01    -2.23113        0.759370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07537751     iterations=     9 aa    -0.253466E-01     1.08710         1.23111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95636663     iterations=    17 aa     0.357048         2.31064         1.08546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93304523     iterations=     8 aa     -2.14147        0.675758         1.72804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07537751     iterations=    18 aa     0.934155E-01     1.05975         1.03101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07537751     iterations=     9 aa      1.60438        -1.99908         1.37941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57187547     iterations=    11 aa     -2.99809       -0.561068       -0.350531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66845512     iterations=     7 aa     0.562131       -0.795525        0.397053    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45638861     iterations=     8 aa     -1.62910        -1.19694       -0.893116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42635459     iterations=    15 aa    -0.500998        0.179179        0.440827    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96620552     iterations=    25 aa    -0.876776         2.40026       -0.414061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96620552     iterations=    17 aa     0.414215       -0.487909       -0.308478    
guidesymopt> BEST orientation guidesym value     -21.10909046     for aa     -1.301445514       -0.2908859778         1.830005521     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8697337     RMS=    0.6956772984E-02
guidesymcheck> mean and sd:         0.4680696729        0.3273590516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4805741995        0.3511302225 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7517378716        2.1387776615       -3.6184270465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62604 E=    -119.024458546433     steps=   84 RMS= 0.70691E-02 Markov E=    -120.869733747066     t=     3773.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62605 E=    -120.870008979477     steps=   63 RMS= 0.55341E-02 Markov E=    -120.869733747066     t=     3773.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62606 E=    -120.983339796936     steps=   79 RMS= 0.57498E-02 Markov E=    -120.870008979477     t=     3773.3
guidesymopt> initial guidesym value for identity orientation=    -20.56389591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32564800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53544532     iterations=     6 aa     0.772570         1.17215         1.54921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06245151     iterations=    32 aa     -1.09054       -0.106288         1.50472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86780015     iterations=    17 aa      1.73782         1.14061        -1.61576    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91182838     iterations=    11 aa      1.73602       -0.370015         2.22227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63475171     iterations=    10 aa    -0.740039        0.630451         1.03771    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.32564800     iterations=    12 aa      1.10718        0.294659        -1.18213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61147717     iterations=     6 aa      1.71333        0.348088         1.19620    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32564800     iterations=    11 aa     -1.12393        -1.74053        0.962666E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95174419     iterations=    13 aa      1.73525        -1.91780        -1.47418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81940104     iterations=    10 aa    -0.332834        0.482322         2.72358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91421836     iterations=     9 aa     -1.23346        -1.86966        -1.72938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45490837     iterations=    20 aa     0.450221        0.424562         1.80863    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32564800     iterations=    15 aa     -1.09061        -1.76251        0.119893    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32564800     iterations=    12 aa     0.362323        -2.19797        0.962104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95174419     iterations=    19 aa    -0.692126       -0.805041        0.525903    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32564800     iterations=    13 aa     0.851558        -2.16293         1.18030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91182838     iterations=    13 aa      1.81029         1.01481        -1.40343    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32564800     iterations=    12 aa     -2.32979        0.584298        -1.30947    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32564800     iterations=    12 aa     0.587742        0.896478        0.128946    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91182838     iterations=    17 aa    -0.538009         1.75372        0.450200    
guidesymopt> BEST orientation guidesym value     -21.32564800     for aa      1.107175912        0.2946585928        -1.182130682     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9833398     RMS=    0.5749832464E-02
guidesymcheck> mean and sd:         0.4315976289        0.3359432076 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5666448952        1.5666448952       -3.2933372885
guidesymcheck> mean and sd:         0.4530055768        0.3456073649 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62607 E=    -118.808351567232     steps=   88 RMS= 0.79896E-02 Markov E=    -120.983339796936     t=     3773.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62608 E=    -119.652788406791     steps=   87 RMS= 0.72261E-02 Markov E=    -120.983339796936     t=     3773.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62609 E=    -119.381772284041     steps=   86 RMS= 0.65807E-02 Markov E=    -120.983339796936     t=     3773.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62610 E=    -119.626458975002     steps=  109 RMS= 0.70510E-02 Markov E=    -120.983339796936     t=     3773.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62611 E=    -120.526917625974     steps=   55 RMS= 0.68918E-02 Markov E=    -120.983339796936     t=     3773.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62612 E=    -120.483971759280     steps=   87 RMS= 0.53323E-02 Markov E=    -120.983339796936     t=     3773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62613 E=    -120.982751365027     steps=   60 RMS= 0.71900E-02 Markov E=    -120.983339796936     t=     3773.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62614 E=    -120.982176602527     steps=   86 RMS= 0.76436E-02 Markov E=    -120.982751365027     t=     3773.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62615 E=    -120.222599228572     steps=  115 RMS= 0.63029E-02 Markov E=    -120.982176602527     t=     3773.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62616 E=    -120.774491696465     steps=   88 RMS= 0.52553E-02 Markov E=    -120.982176602527     t=     3773.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62617 E=    -118.910427197178     steps=  114 RMS= 0.63862E-02 Markov E=    -120.982176602527     t=     3773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62618 E=    -120.982343429733     steps=   54 RMS= 0.68013E-02 Markov E=    -120.982176602527     t=     3773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62619 E=    -119.449590020078     steps=  106 RMS= 0.78200E-02 Markov E=    -120.982343429733     t=     3773.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62620 E=    -120.261785434062     steps=  137 RMS= 0.60307E-02 Markov E=    -120.982343429733     t=     3774.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62621 E=    -120.900395518578     steps=   75 RMS= 0.70361E-02 Markov E=    -120.982343429733     t=     3774.1
guidesymopt> initial guidesym value for identity orientation=    -20.61269277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83023580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59807071     iterations=     8 aa     0.680031        0.985901       -0.671572    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18895019     iterations=     6 aa     0.311722         1.15922        -2.00974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92228371     iterations=    12 aa     -2.61886       -0.842980       -0.261818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62427722     iterations=    10 aa    -0.531518         3.14127       -0.950737E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74870321     iterations=    11 aa     0.411380         2.33577        0.261677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90218586     iterations=    14 aa    -0.698941        -1.73197         2.13438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83023580     iterations=     7 aa     0.536492E-01   -0.279002        0.785831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59807071     iterations=    12 aa    -0.670021        -1.85623       -0.161716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98467404     iterations=    13 aa      1.81737        0.928279       -0.120000    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51418304     iterations=    10 aa      1.77082        -1.97142        0.621550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83023580     iterations=    16 aa     -3.13424        0.262683        0.434852    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36567164     iterations=    11 aa      1.27059       -0.943826        -2.69412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11850240     iterations=    16 aa    -0.414640E-01    -1.01860        -1.70271    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36567164     iterations=     8 aa     -1.22253        -1.68204        0.246964E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92228371     iterations=    11 aa     -2.58533         1.44005       -0.607786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98467404     iterations=     8 aa      2.13485       -0.429245       -0.929031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11850240     iterations=    15 aa     -2.38215       -0.248482        0.814722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82112084     iterations=     8 aa    -0.643036        0.235846        -2.41248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96027301     iterations=    12 aa      1.25331         2.49528       -0.876133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98467404     iterations=     8 aa      1.90046        -1.49056        -1.40184    
guidesymopt> BEST orientation guidesym value     -21.36567164     for aa      1.270587016       -0.9438261567        -2.694124998     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9003955     RMS=    0.7036106527E-02
guidesymcheck> mean and sd:         0.4433807337        0.3486541139 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538768389        0.3479412182 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62622 E=    -119.576353429394     steps=   74 RMS= 0.61104E-02 Markov E=    -120.900395518578     t=     3774.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62623 E=    -120.304238902069     steps=   92 RMS= 0.77580E-02 Markov E=    -120.900395518578     t=     3774.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62624 E=    -120.572749617204     steps=   97 RMS= 0.64648E-02 Markov E=    -120.900395518578     t=     3774.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62625 E=    -120.900296544869     steps=   57 RMS= 0.61175E-02 Markov E=    -120.900395518578     t=     3774.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62626 E=    -120.283563684540     steps=   80 RMS= 0.62514E-02 Markov E=    -120.900296544869     t=     3774.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62627 E=    -120.982772266396     steps=  129 RMS= 0.53361E-02 Markov E=    -120.900296544869     t=     3774.4
guidesymopt> initial guidesym value for identity orientation=    -20.58173389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37946420    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58218616     iterations=    12 aa     0.445746        0.876231        -1.35253    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37946420     iterations=    18 aa      1.28908       -0.689628        -2.44391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81743415     iterations=     9 aa      1.96905         1.87060        0.153106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91666808     iterations=    16 aa     0.237667        -1.32996        0.259994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11321575     iterations=    19 aa     -2.26515        0.489657        0.517221    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37946420     iterations=    10 aa      1.29174       -0.583395        -2.33670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11321575     iterations=    19 aa    -0.989762E-01    -1.01520        -1.77853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86933434     iterations=     8 aa     -1.24962        0.700894       -0.506408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73785423     iterations=    11 aa     0.567337        -1.24758         1.03042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83544107     iterations=    15 aa     -3.15997       -0.410865        0.392432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.11321575     iterations=    11 aa    -0.614519        -1.04818        -2.54529    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37946420     iterations=    12 aa     0.615804        0.869745        0.829049E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91666808     iterations=    23 aa      1.10693         1.53562       -0.910369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35594416     iterations=    12 aa      1.21878         1.19696        0.273021    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87595899     iterations=    14 aa     -2.65447       -0.213122       -0.916621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11321575     iterations=    15 aa     0.275791         2.46316       -0.963549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89947374     iterations=    11 aa      2.22295       -0.417174       -0.921255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91228659     iterations=     9 aa     -1.40221        -1.82207        -1.77015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58218616     iterations=    11 aa      2.58261       -0.210414         1.18396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89947374     iterations=    11 aa    -0.698047         2.38480         1.33090    
guidesymopt> BEST orientation guidesym value     -21.37946420     for aa      1.291740010       -0.5833953879        -2.336701655     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9827723     RMS=    0.5336063519E-02
guidesymcheck> mean and sd:         0.4340354122        0.3353522648 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547958278        0.3435803696 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62628 E=    -121.043433168043     steps=  105 RMS= 0.59622E-02 Markov E=    -120.982772266396     t=     3774.5
guidesymopt> initial guidesym value for identity orientation=    -20.75925963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42400167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87730006     iterations=    21 aa     -2.66502         1.60106        0.187551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.42400167     iterations=    10 aa     -1.53720        -1.42377       -0.219437    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87730006     iterations=    10 aa     0.122968        -3.25413       -0.706261E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10345069     iterations=    10 aa     0.696538       -0.469397        0.222748    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.16677292     iterations=    10 aa      2.26218       -0.487047       -0.947892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.10639274     iterations=     7 aa     0.643058        0.472756       -0.682950E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16677292     iterations=     7 aa      1.02405         1.93537        0.512730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84941899     iterations=    17 aa     -2.59708         1.95373        0.772934    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42400167     iterations=    21 aa      1.28847       -0.512144        -2.30044    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.21700419     iterations=    13 aa      1.61329        -1.26654        0.848366E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.42400167     iterations=    15 aa     -1.51514        -1.44552       -0.201579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16677292     iterations=    16 aa     -2.09375         2.01540         1.56085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86860944     iterations=    20 aa      1.07415        0.774288        0.129454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95184375     iterations=    10 aa     -1.93610        0.756027         1.58531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20640056     iterations=    11 aa     -2.69255       -0.367913E-01    0.589816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98813703     iterations=    10 aa      1.52396         1.08175         1.26094    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84941899     iterations=    15 aa      2.43337        -1.42651       -0.633313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21700419     iterations=     7 aa    -0.955029        0.535470        0.290013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95184375     iterations=    12 aa     -1.15254         1.43674        0.905285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80861371     iterations=    10 aa     0.105918       -0.296087        0.800080    
guidesymopt> BEST orientation guidesym value     -21.42400167     for aa      1.177420971        0.8956719237E-01    -1.527766674     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0434332     RMS=    0.5962203044E-02
guidesymcheck> mean and sd:         0.4654340241        0.3467971720 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4658782533        0.3362341206 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62629 E=    -120.079034419832     steps=  124 RMS= 0.78236E-02 Markov E=    -121.043433168043     t=     3774.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62630 E=    -120.167167755607     steps=   80 RMS= 0.74816E-02 Markov E=    -121.043433168043     t=     3774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62631 E=    -120.259712051643     steps=   80 RMS= 0.46943E-02 Markov E=    -121.043433168043     t=     3774.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62632 E=    -120.703029664510     steps=  121 RMS= 0.60133E-02 Markov E=    -121.043433168043     t=     3774.8
guidesymopt> initial guidesym value for identity orientation=    -20.73721036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34200229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.21493610     iterations=    24 aa     0.753697       -0.402979        0.297096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83274917     iterations=    11 aa     0.768825        -1.37008        0.730422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18471630     iterations=    12 aa    -0.457271         2.35574         1.14122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.21493610     iterations=    13 aa     -2.26828        -1.25446         1.07472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06120308     iterations=    10 aa      1.69036         1.73892        -1.17035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00181391     iterations=     9 aa     0.518669        0.947119E-02    -1.76955    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.34200229     iterations=    13 aa      2.43701         1.16257         1.24629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18376288     iterations=    11 aa     -1.13422         2.33997         1.60992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23376335     iterations=    13 aa     0.892766       -0.689690        0.591827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89896859     iterations=    17 aa    -0.223902       -0.107500         2.31709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22124376     iterations=    18 aa     0.605206         1.28171        -2.33701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.25026791     iterations=     6 aa     0.450943        0.664623        0.559906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93591679     iterations=     7 aa    -0.982007         2.79551        0.785368E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21493610     iterations=     9 aa     0.463977       -0.734555       -0.671849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.22124376     iterations=     6 aa      1.48327         2.39999         1.65009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90006291     iterations=     6 aa     0.110433        0.363756        -2.20065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26093147     iterations=     7 aa      1.11821       -0.576204        -2.52213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99859741     iterations=    22 aa     0.713967         1.61067         1.71836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97515517     iterations=     9 aa    -0.867170        -2.08194         1.68933    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.34200229     iterations=    12 aa      1.10512        -1.97773       -0.141989    
guidesymopt> BEST orientation guidesym value     -21.34200229     for aa      2.138827560       -0.9071401277        0.5496682763     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7030297     RMS=    0.6013314199E-02
guidesymcheck> mean and sd:         0.4405268055        0.3247760414 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4451361240        0.3573208109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0203798500        2.6475933801       -3.5237987957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62633 E=    -118.795411929409     steps=   58 RMS= 0.61571E-02 Markov E=    -120.703029664510     t=     3774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62634 E=    -119.344456386175     steps=   79 RMS= 0.36218E-02 Markov E=    -120.703029664510     t=     3774.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62635 E=    -120.703660260292     steps=   79 RMS= 0.78559E-02 Markov E=    -120.703029664510     t=     3775.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62636 E=    -120.703924897998     steps=   62 RMS= 0.67242E-02 Markov E=    -120.703660260292     t=     3775.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62637 E=    -120.703933031565     steps=   66 RMS= 0.60855E-02 Markov E=    -120.703924897998     t=     3775.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62638 E=    -120.704195171218     steps=   76 RMS= 0.55081E-02 Markov E=    -120.703933031565     t=     3775.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62639 E=    -120.704008879411     steps=  101 RMS= 0.56539E-02 Markov E=    -120.704195171218     t=     3775.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62640 E=    -119.648486032215     steps=   85 RMS= 0.67756E-02 Markov E=    -120.704008879411     t=     3775.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62641 E=    -120.483023186247     steps=   70 RMS= 0.68588E-02 Markov E=    -120.704008879411     t=     3775.2
guidesymopt> initial guidesym value for identity orientation=    -20.62028143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51837139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.24419681     iterations=    25 aa      2.55927         1.23846        -1.69992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80906647     iterations=     7 aa     -2.46684       -0.845356       -0.686175    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.51837139     iterations=    13 aa      1.37741        -1.65887       -0.498214E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73969918     iterations=    13 aa     0.717830E-01    0.283289        -2.43636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66584449     iterations=     5 aa     -1.01404       -0.435524        -1.73547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17096250     iterations=    13 aa     -2.26319       -0.725148         1.18223    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24419681     iterations=    10 aa    -0.976640         1.80815       -0.150328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91871236     iterations=    24 aa      2.09844         1.34057        0.127202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85522280     iterations=     7 aa     0.342334         1.62676       -0.388980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.24419681     iterations=     8 aa    -0.409009        -1.18586        -1.68126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73007879     iterations=    15 aa     -1.28976       -0.793382        -1.15495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75227071     iterations=    14 aa     -1.42194         1.37658         1.71127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67350500     iterations=     9 aa     -2.68150         1.22387       -0.591895    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73969918     iterations=    13 aa    -0.181187        0.133026       -0.776361E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67894645     iterations=    10 aa     0.175889       -0.247993        -2.35851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78177620     iterations=     8 aa     -3.13499       -0.562611        0.190833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71741795     iterations=    14 aa     0.235425E-01   -0.333385       -0.198746    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.51837139     iterations=    26 aa     -1.93538        -1.92459        -1.46449    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51837139     iterations=    10 aa     -1.15135       -0.699232         2.46257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91871236     iterations=     9 aa      2.13615        -1.68250       -0.818182    
guidesymopt> BEST orientation guidesym value     -21.51837139     for aa     -1.935378210        -1.924590193        -1.464493037     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4830232     RMS=    0.6858771913E-02
guidesymcheck> mean and sd:         0.4359303276        0.3277461038 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.5170548546        1.5170548546       -3.5798992444
      26        1.8300894020        1.8300894020       -3.8902659157
guidesymcheck> suggest replacing atom       26 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62642 E=     -119.9628097502 steps=  119 RMS= 0.73095E-02                               t=     3775.3
guidesymcheck> suggest replacing atom       40 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62643 E=     -119.9931450366 steps=   80 RMS= 0.66611E-02                               t=     3775.4
guidesymcheck> mean and sd:         0.3908679919        0.2336801201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.1466247977        2.9767141997       -3.8132336900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62644 E=    -120.099226209262     steps=   67 RMS= 0.63883E-02 Markov E=    -120.483023186247     t=     3775.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62645 E=    -120.483096960583     steps=   64 RMS= 0.72713E-02 Markov E=    -120.483023186247     t=     3775.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62646 E=    -120.677934170254     steps=   70 RMS= 0.41177E-02 Markov E=    -120.483096960583     t=     3775.5
guidesymopt> initial guidesym value for identity orientation=    -20.76732988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62466473    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.62466473     iterations=     8 aa     0.167364         1.12684        -1.87331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.61158263     iterations=    19 aa     0.418652         1.14027        -1.89613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.27936409     iterations=    11 aa      2.31000       -0.927701        -1.11406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10754057     iterations=    17 aa     0.904316       -0.144150        -2.46099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.32587001     iterations=    15 aa     -1.64260        -1.38431       -0.208844    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.62466473     iterations=    13 aa     -1.06317       -0.556007         2.12018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.61158263     iterations=    14 aa     -1.34156        -2.12739        -1.33760    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02602350     iterations=     9 aa      1.38422       -0.816683       -0.485539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96415386     iterations=    33 aa    -0.915937         1.64606         1.10179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.61158263     iterations=    11 aa      1.83410        -1.11770        0.376367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04641090     iterations=    10 aa      1.43327         1.10622        -1.41737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.61158263     iterations=    17 aa     0.575337         1.13109        -2.09977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85407780     iterations=     7 aa      2.31228         1.39615       -0.295120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94963959     iterations=     9 aa      1.33229       -0.606784        0.244264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91831085     iterations=     9 aa      1.17661         2.78548       -0.262219E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.61158263     iterations=     6 aa     -1.20686       -0.700069         2.46317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.27936409     iterations=    20 aa     -3.38878        0.641195         1.36049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.27936409     iterations=     9 aa    -0.647447       -0.672882        0.168544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26670144     iterations=    12 aa     -1.74214         1.12555        0.451967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.25475003     iterations=    15 aa     -2.15537        0.436867        0.625431    
guidesymopt> BEST orientation guidesym value     -21.62466473     for aa     -1.063167556       -0.5560073294         2.120180791     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6779342     RMS=    0.4117708865E-02
guidesymcheck> mean and sd:         0.4071436332        0.2879986963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3560482313        1.3560482313       -3.1308851609
guidesymcheck> mean and sd:         0.4100623141        0.3113103217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5577288405        1.7188055541       -3.9156244495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62647 E=    -119.591490937136     steps=  103 RMS= 0.73848E-02 Markov E=    -120.677934170254     t=     3775.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62648 E=    -120.069364299133     steps=   70 RMS= 0.41822E-02 Markov E=    -120.677934170254     t=     3775.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62649 E=    -119.453977412086     steps=   87 RMS= 0.60819E-02 Markov E=    -120.677934170254     t=     3775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62650 E=    -120.396197412884     steps=   77 RMS= 0.71268E-02 Markov E=    -120.677934170254     t=     3775.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62651 E=    -120.110545874720     steps=   75 RMS= 0.75280E-02 Markov E=    -120.677934170254     t=     3775.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62652 E=    -119.713578748739     steps=   68 RMS= 0.66624E-02 Markov E=    -120.677934170254     t=     3775.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62653 E=    -120.042845006553     steps=   87 RMS= 0.79440E-02 Markov E=    -120.677934170254     t=     3775.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62654 E=    -118.957194739335     steps=  117 RMS= 0.77157E-02 Markov E=    -120.677934170254     t=     3775.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62655 E=    -120.662957972576     steps=  110 RMS= 0.53159E-02 Markov E=    -120.677934170254     t=     3776.0
guidesymopt> initial guidesym value for identity orientation=    -20.65662450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65799340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.65799340     iterations=    18 aa     0.474744        -2.22278       -0.718885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.65799340     iterations=    13 aa     -1.14294        -2.32704        -1.31388    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11613036     iterations=    13 aa    -0.403051         2.19100       -0.732282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11613036     iterations=    12 aa    -0.933206        -1.13267        -2.65578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11613036     iterations=    10 aa      1.07201        0.983149         2.62914    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55569793     iterations=    13 aa    -0.414731E-01     2.19801         1.91308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13265233     iterations=    15 aa    -0.689572         1.03853        -2.73886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75033076     iterations=    13 aa     -2.15198        -1.72261       -0.668788E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85929057     iterations=    18 aa     -1.66247         1.26942         1.62892    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82971188     iterations=    13 aa      1.43141       -0.462785        0.439607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65010253     iterations=    11 aa     -1.07430       -0.909619        -1.67898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85755220     iterations=    13 aa      1.51269        -1.04507       -0.467180    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79323594     iterations=     7 aa     -1.35230         2.79850        0.202997    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.65799340     iterations=    12 aa     -1.01725        0.106499         1.11505    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.65799340     iterations=    17 aa      2.18926       -0.452041        0.570032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78993292     iterations=    12 aa     0.143496         1.02550         1.80456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82971188     iterations=    11 aa     -1.02337         1.32832       -0.499220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82904660     iterations=    12 aa      1.29004       -0.467094        -1.39329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64308966     iterations=    14 aa      1.49454        -2.02986        0.990144    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.65799340     iterations=    11 aa    -0.998541       -0.962487         2.63666    
guidesymopt> BEST orientation guidesym value     -21.65799340     for aa      2.189264872       -0.4520414942        0.5700319780     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6629580     RMS=    0.5315918954E-02
guidesymcheck> mean and sd:         0.3912304568        0.3329906998 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7895658974        1.7895658974       -3.8422220875
guidesymcheck> mean and sd:         0.3808838226        0.2965046660 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62656 E=    -120.426158319356     steps=   81 RMS= 0.57692E-02 Markov E=    -120.662957972576     t=     3776.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62657 E=    -120.660715795387     steps=   53 RMS= 0.73561E-02 Markov E=    -120.662957972576     t=     3776.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62658 E=    -119.200855018360     steps=  173 RMS= 0.76494E-02 Markov E=    -120.660715795387     t=     3776.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62659 E=    -120.710503232441     steps=   69 RMS= 0.76423E-02 Markov E=    -120.660715795387     t=     3776.3
guidesymopt> initial guidesym value for identity orientation=    -20.68183484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61017933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96171036     iterations=    13 aa     0.794774        0.370119       -0.143626    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.61017933     iterations=    14 aa    -0.170148         1.02067        -1.30926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94327451     iterations=     8 aa    -0.665405        -1.80096        -2.06324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83630432     iterations=    11 aa     -1.43517       -0.986135         1.32908    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.61017933     iterations=    19 aa      2.25051         1.06864         1.16839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09255213     iterations=    18 aa      1.21175       -0.811756        -2.25172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89278485     iterations=    10 aa     -1.30670        0.209179        0.191442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06243889     iterations=     9 aa     0.118393E-02     2.35788        0.529626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87163031     iterations=    15 aa    -0.288572E-02   -0.185150         1.76381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54939342     iterations=    16 aa      1.70675        0.829423        0.187511E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85680011     iterations=    15 aa     -2.78612        0.292941E-01   -0.171194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09255213     iterations=    18 aa     -1.68187         2.10997        -1.68271    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06243889     iterations=    11 aa     -1.69222         2.02057         1.11181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75250760     iterations=     8 aa    -0.414834        0.338260        -2.34556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19429496     iterations=    20 aa      1.93937        -1.86502        -1.15994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09255213     iterations=    13 aa     0.334054         1.12487         1.01931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85680011     iterations=    23 aa     0.152823        0.393774         1.73215    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65108471     iterations=    12 aa     -1.47973        0.301220       -0.600982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06243889     iterations=     7 aa    -0.273529         2.37194        0.639531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69926617     iterations=     9 aa     -1.28921       -0.744781        -1.92045    
guidesymopt> BEST orientation guidesym value     -21.61017933     for aa      2.250510360         1.068635284         1.168393017     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7105032     RMS=    0.7642330656E-02
guidesymcheck> mean and sd:         0.3988050587        0.3372288060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9265041063        1.9265041063       -3.8942409014
guidesymcheck> mean and sd:         0.3893296742        0.2904460944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62660 E=    -120.376463725235     steps=  167 RMS= 0.70563E-02 Markov E=    -120.710503232441     t=     3776.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62661 E=    -119.967952346952     steps=  118 RMS= 0.69950E-02 Markov E=    -120.710503232441     t=     3776.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62662 E=    -120.361589447929     steps=   80 RMS= 0.58084E-02 Markov E=    -120.710503232441     t=     3776.5
guidesymopt> initial guidesym value for identity orientation=    -20.09892475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92071054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46641767     iterations=    12 aa     -1.71848         1.06097         1.42018    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44400581     iterations=    13 aa      1.22164         1.42789       -0.567148    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94593019     iterations=    13 aa     -1.15923       -0.636587         2.35741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68472194     iterations=    10 aa      2.66154         1.04902        -1.55087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42797174     iterations=    14 aa    -0.479715        -1.15676       -0.736262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77956997     iterations=     8 aa    -0.512485       -0.770934        0.865978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42051201     iterations=    16 aa     0.221398       -0.119197        -1.43507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74488333     iterations=     8 aa    -0.604844E-01     1.05584         1.54424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47437012     iterations=    15 aa     -1.64110        0.939003        -1.29158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68472194     iterations=    12 aa      1.02497       -0.365277         1.33721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92071054     iterations=    11 aa     -1.99296        -2.13093        -1.47399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71366569     iterations=    11 aa     -2.40308       -0.368669        0.863395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77956997     iterations=    21 aa    -0.855310       -0.280894       -0.375580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60218200     iterations=    12 aa     0.112450         1.90406        -2.29934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35292954     iterations=    12 aa      1.63059        0.754930E-01     2.22772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82546577     iterations=    21 aa    -0.901842       -0.554035         2.89197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41316176     iterations=     8 aa     0.111631       -0.379414         2.60086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47641161     iterations=    10 aa     0.857935         1.27029       -0.719907    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47437012     iterations=     8 aa     -1.55770         1.17846        -1.46031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92071054     iterations=     9 aa      2.07133         1.51039         1.23773    
guidesymopt> BEST orientation guidesym value     -20.94593019     for aa     -1.159227732       -0.6365869793         2.357405318     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3615894     RMS=    0.5808386562E-02
guidesymcheck> mean and sd:         0.4475133510        0.2721680452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.2753097708        1.2753097708       -3.5440143522
guidesymcheck> mean and sd:         0.4615871312        0.2825744010 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62663 E=    -119.687750813611     steps=  119 RMS= 0.63390E-02 Markov E=    -120.361589447929     t=     3776.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62664 E=    -120.194435243996     steps=   64 RMS= 0.78674E-02 Markov E=    -120.361589447929     t=     3776.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62665 E=    -120.389673560816     steps=   99 RMS= 0.79152E-02 Markov E=    -120.361589447929     t=     3776.7
guidesymopt> initial guidesym value for identity orientation=    -20.21016105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79776423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33911409     iterations=    16 aa      2.17934        -1.69823       -0.642556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50518044     iterations=     8 aa     -2.50144        0.101245         1.82472    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99691091     iterations=     8 aa      2.29646       -0.924795        -1.13247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54756873     iterations=     6 aa    -0.652613         2.54410       -0.475428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59385253     iterations=     7 aa     -1.26405         2.46427        -1.27991    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93300965     iterations=    13 aa      1.59033        -1.43523        0.995982E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69630629     iterations=     9 aa      1.33450        -2.09964        0.244264E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84795521     iterations=    34 aa    -0.753808        -2.11936        0.490434    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28948069     iterations=     6 aa      1.66218         1.78808        0.699710    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99691091     iterations=    13 aa     0.560955         2.20595        0.666599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41897891     iterations=    13 aa     -1.52749        0.753146       -0.560587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76688277     iterations=    11 aa     0.934041        0.736444         2.53884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93300965     iterations=     9 aa     -1.15134       -0.187113         1.77153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35491964     iterations=     8 aa     -2.27367        0.758431        -1.79911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39652901     iterations=    13 aa      2.63399       -0.479284         1.17032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34650513     iterations=     7 aa     -2.41136        -1.74574        0.359502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43967124     iterations=     8 aa    -0.282432       -0.603465E-02    -1.01183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39652901     iterations=     9 aa     -2.39280        -1.09984        -1.12485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84795521     iterations=    15 aa    -0.527807E-01     1.04659         1.53869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84795521     iterations=    13 aa     -1.63898        -1.47543       -0.565463E-01
guidesymopt> BEST orientation guidesym value     -20.99691091     for aa      2.296458701       -0.9247946719        -1.132474077     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3896736     RMS=    0.7915192698E-02
guidesymcheck> mean and sd:         0.4570253741        0.3473789774 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8037358018        1.8037358018       -2.7253329031
guidesymcheck> mean and sd:         0.4574453646        0.3471022546 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9018434370        2.7941057209       -3.4500682405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62666 E=    -119.703721703116     steps=  145 RMS= 0.56569E-02 Markov E=    -120.389673560816     t=     3776.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62667 E=    -120.596397800581     steps=  108 RMS= 0.69877E-02 Markov E=    -120.389673560816     t=     3776.9
guidesymopt> initial guidesym value for identity orientation=    -20.36038088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09661016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49092964     iterations=     6 aa     -1.49656         1.53473        0.346838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09661016     iterations=    11 aa      1.21060         1.84933        0.268200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60963243     iterations=    10 aa     -2.21017       -0.512856       -0.166871    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09661016     iterations=    17 aa      1.84094         1.21152       -0.189494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36639041     iterations=    11 aa      1.95045        0.440699        -1.25833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58207574     iterations=    11 aa      1.41347        0.580043         1.91572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78714125     iterations=    12 aa     0.115257E-01     1.04678         1.36105    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10613334     iterations=    16 aa     0.447155         1.14360        -2.01166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45543597     iterations=     8 aa     0.538832E-01    0.286710         2.53300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60963243     iterations=    15 aa     0.850541        0.226953       -0.232755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51612015     iterations=    10 aa      1.35411       -0.588598        0.290499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73414030     iterations=     9 aa    -0.528541       -0.512639        -1.04988    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09661016     iterations=    15 aa      1.76276        -2.26992        -1.46142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72152857     iterations=    14 aa     0.458841       -0.957077       -0.651324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65086747     iterations=    12 aa     0.937438       -0.747889         2.24463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78714125     iterations=     5 aa     -2.10719       -0.742772       -0.534810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09661016     iterations=     8 aa    -0.927822         2.35850         1.20348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45964933     iterations=    11 aa      1.86797        0.469406        0.764249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72152857     iterations=    12 aa     0.870133       -0.579518        0.321353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55853420     iterations=    10 aa     0.759983        0.205460        -1.46204    
guidesymopt> BEST orientation guidesym value     -21.10613334     for aa     0.4471549270         1.143600914        -2.011660381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5963978     RMS=    0.6987709636E-02
guidesymcheck> mean and sd:         0.4030341387        0.2641443734 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.3585604402        1.3585604402       -3.6556221782
guidesymcheck> mean and sd:         0.4468526954        0.3490963515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6617747924        2.1337153161       -3.4582795938
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62668 E=    -120.639118520705     steps=  119 RMS= 0.68745E-02 Markov E=    -120.596397800581     t=     3777.0
guidesymopt> initial guidesym value for identity orientation=    -20.44992310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44634716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84071547     iterations=     9 aa      1.13192         1.83610        0.332566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60168182     iterations=     6 aa     0.786593         1.74587       -0.535360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.44634716     iterations=    16 aa    -0.835077        0.606157        0.362875    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74182045     iterations=     8 aa     -1.35742        0.370643       -0.263995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53717479     iterations=     7 aa     -1.25360        -1.10372        0.812214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85438958     iterations=    12 aa     0.288086       -0.839183       -0.913676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47728992     iterations=    13 aa     -2.29069       -0.112754        -1.38859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58623521     iterations=     9 aa    -0.416047         1.75128        -1.06603    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44634716     iterations=    11 aa     -1.18367       -0.205020         1.79392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85438958     iterations=     9 aa     0.110602       -0.917185        -1.30527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65767203     iterations=    10 aa     -1.02811       -0.842642        -2.37487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85438958     iterations=    11 aa      2.93216         1.28468        -1.33881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85438958     iterations=    26 aa     0.897169       -0.129448         1.13932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73339143     iterations=     5 aa    -0.994894        -2.42708       -0.626717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62110947     iterations=    27 aa     0.714217         1.40085        -1.09628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55687016     iterations=     9 aa    -0.294571         2.30002        -1.64253    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.44634716     iterations=     9 aa     0.189653         1.15217        -1.63327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60168182     iterations=    12 aa     0.333110        -1.23449        0.507540    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65201259     iterations=     9 aa     0.651543         2.31860        0.460594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08228363     iterations=    14 aa     -1.79960         2.26761        -1.53401    
guidesymopt> BEST orientation guidesym value     -21.44634716     for aa     0.1896534070         1.152173823        -1.633267269     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6391185     RMS=    0.6874495776E-02
guidesymcheck> mean and sd:         0.3915488381        0.2885598710 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3880188664        0.2871350917 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62669 E=    -120.569525517764     steps=   93 RMS= 0.78776E-02 Markov E=    -120.639118520705     t=     3777.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62670 E=    -118.519744470567     steps=   77 RMS= 0.65899E-02 Markov E=    -120.639118520705     t=     3777.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62671 E=    -119.841715272078     steps=  109 RMS= 0.70044E-02 Markov E=    -120.639118520705     t=     3777.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62672 E=    -120.555513934219     steps=   73 RMS= 0.37071E-02 Markov E=    -120.639118520705     t=     3777.2
guidesymopt> initial guidesym value for identity orientation=    -20.46604183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54737063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59378218     iterations=    10 aa     -2.57977       -0.438892       -0.691228    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.54737063     iterations=     8 aa      2.19886       -0.288702        0.806431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79870265     iterations=    12 aa     -2.46384       -0.417092        0.925417    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67958629     iterations=     9 aa    -0.150927        0.593660       -0.333799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72399743     iterations=    10 aa      1.01142       -0.990908         1.40659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.25152578     iterations=    12 aa      1.15794       -0.731096        -2.45421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60106026     iterations=    10 aa     -1.83286        0.788634       -0.518567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82126772     iterations=    12 aa      2.22408        0.259586       -0.659801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59378218     iterations=    16 aa     0.880910       -0.390431        -2.73598    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.54737063     iterations=    14 aa    -0.215275        -2.26312       -0.966707    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.54737063     iterations=     8 aa      1.99021         1.87949         1.55932    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54737063     iterations=    11 aa      1.93914       -0.905595        0.458961    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.54737063     iterations=     9 aa      1.90053       -0.970885        0.417543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83970386     iterations=    16 aa     -1.67746         1.91633        -1.36918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44309012     iterations=     8 aa      2.79253        0.119591        -1.26267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72399743     iterations=     8 aa    -0.236596         1.85503        0.222381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25152578     iterations=     9 aa     0.763925        0.652447       -0.204310    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54737063     iterations=    15 aa      2.30912        0.559242         1.18100    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.54737063     iterations=     7 aa     -1.20935        -2.17778        -1.34879    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44309012     iterations=     9 aa     -1.78573         1.68547        0.845391    
guidesymopt> BEST orientation guidesym value     -21.54737063     for aa     -1.209348408        -2.177784565        -1.348789005     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5555139     RMS=    0.3707143919E-02
guidesymcheck> mean and sd:         0.3768909597        0.3295609885 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.4027742827        1.4027742827       -3.4043870007
      14        1.4532225504        1.4532225504       -3.5041515516
guidesymcheck> suggest replacing atom       14 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62673 E=     -119.5003559725 steps=   92 RMS= 0.70311E-02                               t=     3777.3
guidesymcheck> suggest replacing atom       52 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62674 E=     -120.5545633440 steps=   42 RMS= 0.73162E-02                               t=     3777.4
guidesymcheck> mean and sd:         0.3807698968        0.3422989322 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.4930449815        2.3635054845       -3.3604452208
       3        1.5366197530        2.4927843183       -2.8492108082
guidesymcheck> suggest replacing atom        3 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62675 E=     -120.2149099957 steps=   49 RMS= 0.63620E-02                               t=     3777.4
guidesymcheck> suggest replacing atom       26 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62676 E=     -119.1894172086 steps=   82 RMS= 0.79318E-02                               t=     3777.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62677 E=    -119.711923065557     steps=  157 RMS= 0.61186E-02 Markov E=    -120.555513934219     t=     3777.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62678 E=    -120.045293526686     steps=   98 RMS= 0.61600E-02 Markov E=    -120.555513934219     t=     3777.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62679 E=    -119.806934095446     steps=  221 RMS= 0.53594E-02 Markov E=    -120.555513934219     t=     3777.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62680 E=    -120.430988768029     steps=   69 RMS= 0.58919E-02 Markov E=    -120.555513934219     t=     3777.7
guidesymopt> initial guidesym value for identity orientation=    -20.43494736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51471976    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.51471976     iterations=    10 aa     0.812053        -1.97416       -0.427817    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.51471976     iterations=    36 aa     -1.21253       -0.526537         2.18565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67332052     iterations=    24 aa      1.10085       -0.863640         1.55449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30380797     iterations=    14 aa     -1.23973        -1.42925       -0.670001    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66439952     iterations=    11 aa     -1.29606       -0.778980         1.20647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50327094     iterations=     9 aa      1.01364        -2.65976        0.576246    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.51471976     iterations=    13 aa      1.66768        -1.29430        0.193492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78553237     iterations=     8 aa     -1.58103       -0.255296        -1.51555    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46314172     iterations=    17 aa     0.482387        -3.08354        0.602998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37081819     iterations=    14 aa    -0.926387         1.52089         1.63054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82303066     iterations=    10 aa    -0.514978       -0.891021        0.556536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10840409     iterations=    10 aa      1.16352       -0.708744        -2.43718    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.51471976     iterations=    13 aa      2.09102       -0.593770        0.642350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66439952     iterations=    13 aa     0.926628        -1.68697        -1.24146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70976606     iterations=     6 aa     0.433568       -0.757057       -0.494324    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.51471976     iterations=    12 aa     -1.21107       -0.574137         2.24064    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.51471976     iterations=    15 aa      1.90241       -0.965623        0.419162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82303066     iterations=    10 aa     0.671347        -1.18387         2.38717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62531473     iterations=    10 aa    -0.341266         1.86292         2.03563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56593777     iterations=     8 aa    -0.706333E-01    0.101017        -2.14012    
guidesymopt> BEST orientation guidesym value     -21.51471976     for aa     -1.212528103       -0.5265366588         2.185651589     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4309888     RMS=    0.5891940407E-02
guidesymcheck> mean and sd:         0.3650942937        0.3129490521 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.4187524423        1.4187524423       -3.4938112088
       3        1.5504427183        1.5504427183       -2.9163532407
guidesymcheck> suggest replacing atom        3 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62681 E=     -120.5641617051 steps=  106 RMS= 0.54251E-02                               t=     3777.8
guidesymcheck> suggest replacing atom       26 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62682 E=     -119.8852705427 steps=   55 RMS= 0.70724E-02                               t=     3777.8
guidesymcheck> mean and sd:         0.3701802984        0.3145439555 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5323117941        1.8833718537       -3.4498188689
guidesymcheck> new minimum improves the energy from     -120.4309888     to     -120.5641617    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62683 E=    -119.600292185077     steps=  153 RMS= 0.77552E-02 Markov E=    -120.564161705100     t=     3777.9
guidesymopt> initial guidesym value for identity orientation=    -20.48477782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17518918    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.12788204     iterations=    15 aa    -0.461851         1.12082         2.12513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87537817     iterations=     9 aa      1.09684        0.474674       -0.126378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85037936     iterations=     8 aa    -0.307480        -2.29780        -1.81966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67947435     iterations=     8 aa    -0.610350E-02   -0.220946        0.618638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68863240     iterations=     9 aa     0.300975        -2.60681         1.19303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00673633     iterations=    11 aa     0.775449        0.901125        0.224716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66278966     iterations=    10 aa      2.24282        0.482883       -0.259121    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62617651     iterations=     6 aa     0.357076         1.00022       -0.179441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43987874     iterations=    17 aa     0.655948       -0.104009E-02    -1.93256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85037936     iterations=    21 aa     -1.16428        0.693024       -0.417232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00673633     iterations=     8 aa     0.983599E-01    -2.14146         1.11724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68863240     iterations=     8 aa     0.840338        0.294620       -0.154126    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22665085     iterations=    10 aa     -1.07816        0.226192         1.13386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56266382     iterations=    18 aa      1.33927         2.56213       -0.507745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71971684     iterations=    11 aa     0.684556        -1.20923         2.56568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.17518918     iterations=    19 aa      2.11066         1.97853        -1.40836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.17518918     iterations=    26 aa     0.968635       -0.800821E-01     1.20147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12788204     iterations=    14 aa      1.10663       -0.679119        -2.39867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56266382     iterations=    11 aa     -2.90013       -0.451435        0.554361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62617651     iterations=    14 aa     -1.18306        -1.74665       -0.425984    
guidesymopt> BEST orientation guidesym value     -21.22665085     for aa     -1.078160618        0.2261921253         1.133859594     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5641617     RMS=    0.7755199381E-02
guidesymcheck> mean and sd:         0.3883711406        0.2718220312 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.3011928473        1.3011928473       -2.7607359215
       3        1.3360342456        1.3360342456       -3.1331786161
guidesymcheck> suggest replacing atom        3 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62684 E=     -120.2735517312 steps=   87 RMS= 0.56052E-02                               t=     3778.0
guidesymcheck> suggest replacing atom       13 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62685 E=     -120.0146867506 steps=   70 RMS= 0.73592E-02                               t=     3778.1
guidesymcheck> mean and sd:         0.4233305472        0.3734558095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0659874728        3.4020217184       -3.0151485801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62686 E=    -119.683502389372     steps=  105 RMS= 0.68725E-02 Markov E=    -120.564161705100     t=     3778.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62687 E=    -120.246713359360     steps=   86 RMS= 0.70814E-02 Markov E=    -120.564161705100     t=     3778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62688 E=    -119.912955136441     steps=   70 RMS= 0.78883E-02 Markov E=    -120.564161705100     t=     3778.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62689 E=    -120.068583835401     steps=  103 RMS= 0.68719E-02 Markov E=    -120.564161705100     t=     3778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62690 E=    -120.519846874917     steps=   71 RMS= 0.67050E-02 Markov E=    -120.564161705100     t=     3778.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62691 E=    -119.355460337828     steps=  135 RMS= 0.59549E-02 Markov E=    -120.564161705100     t=     3778.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62692 E=    -118.652649490528     steps=  110 RMS= 0.67933E-02 Markov E=    -120.564161705100     t=     3778.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62693 E=    -120.335830517652     steps=   82 RMS= 0.69151E-02 Markov E=    -120.564161705100     t=     3778.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62694 E=    -120.048220939717     steps=   80 RMS= 0.50852E-02 Markov E=    -120.564161705100     t=     3778.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62695 E=    -120.664575593637     steps=   90 RMS= 0.72696E-02 Markov E=    -120.564161705100     t=     3778.6
guidesymopt> initial guidesym value for identity orientation=    -20.53461376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16723004    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35349977     iterations=    24 aa     -1.03187        0.299547         1.02190    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35349977     iterations=    12 aa    -0.729574        0.717728        0.124386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16723004     iterations=    12 aa     0.923392        -1.12523         2.65449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81165737     iterations=    15 aa     0.978426        0.759427       -0.274682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45738810     iterations=    10 aa     -2.91944        0.178120        0.914906E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82748094     iterations=     9 aa      1.75201         1.21910        -1.55633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72739884     iterations=    19 aa     0.999170       -0.149165        -1.83083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16723004     iterations=    10 aa     -1.07571        0.942086        -2.60033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92441402     iterations=     6 aa     0.998086        0.660110         2.40757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53918904     iterations=    17 aa     0.367638        0.264173        0.787743    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35349977     iterations=     8 aa     -1.18105       -0.857706         2.58897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64330400     iterations=     8 aa    -0.696333        -2.31517        0.830603    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35349977     iterations=    10 aa    -0.624622E-01     1.09491        -1.21113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69810578     iterations=     9 aa     0.122412        -1.46404        0.753240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59568934     iterations=     8 aa     0.507923        -1.27755       -0.368676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59568934     iterations=     7 aa     -2.08491       -0.852767         1.79114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64330400     iterations=     9 aa     0.437581        0.824139         1.16878    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35349977     iterations=    15 aa      1.82291        -1.11867        0.348986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64330400     iterations=     9 aa     0.910110       -0.368169        -1.56021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49377869     iterations=    13 aa      1.42802        0.640818       -0.209844    
guidesymopt> BEST orientation guidesym value     -21.35349977     for aa    -0.6246215780E-01     1.094905064        -1.211134799     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6645756     RMS=    0.7269577046E-02
guidesymcheck> mean and sd:         0.3875733416        0.3200257171 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4173425001        0.3888882272 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.6108328130        2.6904242888       -3.6115395029
      26        1.6413691280        2.5871355487       -3.5757348492
guidesymcheck> suggest replacing atom       26 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62696 E=     -120.8980681071 steps=  108 RMS= 0.66493E-02                               t=     3778.7
guidesymcheck> suggest replacing atom        3 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62697 E=     -119.4336490785 steps=   44 RMS= 0.70167E-02                               t=     3778.7
guidesymcheck> new minimum improves the energy from     -120.6645756     to     -120.8980681    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62698 E=    -120.899091074733     steps=   63 RMS= 0.61559E-02 Markov E=    -120.898068107148     t=     3778.8
guidesymopt> initial guidesym value for identity orientation=    -20.60756207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97667557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62792077     iterations=    10 aa     -1.90171       -0.436571        0.224943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97667557     iterations=    14 aa     0.931447        0.346433       -0.653952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70146907     iterations=    10 aa      1.13926         2.72785       -0.672062E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79273436     iterations=     9 aa    -0.143602        -1.24548       -0.979082    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41720490     iterations=    26 aa    -0.614553        0.806221       -0.996643E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99238802     iterations=    14 aa      1.31200        -1.31263        -2.52895    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41720490     iterations=     7 aa      1.73387        -1.25637        0.279980    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41720490     iterations=    10 aa      1.08558        -1.83852       -0.203393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85021184     iterations=    13 aa     0.505692         2.51926        -1.05546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85021184     iterations=    11 aa     0.160540         2.49884       -0.952850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86176444     iterations=    13 aa     0.779849       -0.704147        0.414870E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84544447     iterations=    15 aa      2.33134       -0.210627       -0.928340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62728318     iterations=    20 aa    -0.513211        -1.11304         2.68084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60314424     iterations=    12 aa     0.478317E-01   -0.321956        -1.99012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08095299     iterations=     7 aa     -2.02827       -0.639188       -0.674194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92444840     iterations=     9 aa     0.908026E-01   -0.896527        0.974217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92396690     iterations=    10 aa      2.23225         1.61306        -1.52360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92444840     iterations=    12 aa     -1.05943       -0.329123E-01    -2.07182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86176444     iterations=     8 aa     -1.83700         1.02778        0.298573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66907515     iterations=     9 aa    -0.179521        0.568901       -0.253367    
guidesymopt> BEST orientation guidesym value     -21.41720490     for aa    -0.6145532833        0.8062214938       -0.9966430716E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8990911     RMS=    0.6155874312E-02
guidesymcheck> mean and sd:         0.3686513349        0.2871963151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.2629935339        1.2629935339       -3.5544342339
guidesymcheck> mean and sd:         0.3877794659        0.3420584998 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.5032528298        1.6719550105       -3.3095682625
       3        1.5517549677        2.5360565238       -3.6328789179
      14        1.5560758426        2.0145072150       -3.4860616637
guidesymcheck> suggest replacing atom       14 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62699 E=     -119.6540960284 steps=  102 RMS= 0.71875E-02                               t=     3778.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62700 E=     -120.4196498151 steps=  108 RMS= 0.68985E-02                               t=     3778.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62701 E=    -120.290245406454     steps=   59 RMS= 0.64513E-02 Markov E=    -120.899091074733     t=     3779.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62702 E=    -120.038832553852     steps=   99 RMS= 0.56204E-02 Markov E=    -120.899091074733     t=     3779.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62703 E=    -120.901246172672     steps=   61 RMS= 0.79777E-02 Markov E=    -120.899091074733     t=     3779.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62704 E=    -120.688889930864     steps=  167 RMS= 0.72120E-02 Markov E=    -120.901246172672     t=     3779.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62705 E=    -119.542768641796     steps=   93 RMS= 0.74177E-02 Markov E=    -120.901246172672     t=     3779.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62706 E=    -120.896104423580     steps=   70 RMS= 0.77780E-02 Markov E=    -120.901246172672     t=     3779.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62707 E=    -119.481328025381     steps=   94 RMS= 0.77351E-02 Markov E=    -120.896104423580     t=     3779.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62708 E=    -120.898487413478     steps=   66 RMS= 0.50593E-02 Markov E=    -120.896104423580     t=     3779.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62709 E=    -120.418068279402     steps=  103 RMS= 0.79987E-02 Markov E=    -120.898487413478     t=     3779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62710 E=    -119.430933231604     steps=   79 RMS= 0.75301E-02 Markov E=    -120.898487413478     t=     3779.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62711 E=    -120.617014480924     steps=   89 RMS= 0.61622E-02 Markov E=    -120.898487413478     t=     3779.5
guidesymopt> initial guidesym value for identity orientation=    -20.55969652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31448238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44883587     iterations=    11 aa      1.23931         1.18040        0.869417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57725769     iterations=    14 aa     -1.73629         2.65623       -0.137258E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51749336     iterations=     9 aa     0.132509         2.17606        -1.47280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40009744     iterations=    13 aa    -0.585555        0.568783        -1.38413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62942906     iterations=    11 aa     0.966604        0.683171E-01   -0.703700    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31448238     iterations=    12 aa    -0.475100        -2.27591        -1.03264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57725769     iterations=    14 aa    -0.348136E-01    0.140766E-01     1.74613    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43072797     iterations=     7 aa      1.76008       -0.331036        -1.63852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61162204     iterations=    17 aa    -0.176686       -0.267804       -0.930901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41736247     iterations=    11 aa      1.04660         2.41439        0.307109E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58700019     iterations=    20 aa    -0.343523         1.24298        -1.27234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91004302     iterations=    10 aa    -0.956079        0.789403        -2.63246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48262063     iterations=    10 aa      2.10418        -1.16485         1.56303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85416901     iterations=     9 aa     0.584935       -0.676899       -0.124516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47345702     iterations=    13 aa    -0.540707        -1.37126         1.71400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88926838     iterations=    13 aa     -2.04365       -0.557830       -0.748297    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31448238     iterations=     8 aa     -1.75982        -1.97049        -1.46136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47572382     iterations=    14 aa      1.13479         2.95152       -0.523814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88926838     iterations=    11 aa     -2.26772        0.494125        -1.27336    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.31448238     iterations=    13 aa     0.666953        -2.05591       -0.471689    
guidesymopt> BEST orientation guidesym value     -21.31448238     for aa     0.6669534062        -2.055911571       -0.4716886243     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6170145     RMS=    0.6162219591E-02
guidesymcheck> mean and sd:         0.4214817035        0.3831373277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9293300100        1.9293300100       -3.6135200441
guidesymcheck> mean and sd:         0.4026824317        0.3268538206 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4466079109        1.6859538723       -3.8715167909
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62712 E=    -118.927262149900     steps=   72 RMS= 0.68732E-02 Markov E=    -120.617014480924     t=     3779.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62713 E=    -119.371471803020     steps=   75 RMS= 0.70860E-02 Markov E=    -120.617014480924     t=     3779.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62714 E=    -120.049717302755     steps=   88 RMS= 0.39816E-02 Markov E=    -120.617014480924     t=     3779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62715 E=    -119.503355125771     steps=   59 RMS= 0.58953E-02 Markov E=    -120.617014480924     t=     3779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62716 E=    -119.436781689419     steps=   66 RMS= 0.62535E-02 Markov E=    -120.617014480924     t=     3779.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62717 E=    -120.077672321155     steps=   87 RMS= 0.53559E-02 Markov E=    -120.617014480924     t=     3779.8
guidesymopt> initial guidesym value for identity orientation=    -20.40752371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09125808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64532919     iterations=    18 aa      1.48829        -1.88886         1.74571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21304408     iterations=     7 aa    -0.568057        0.639570        -1.02288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39111576     iterations=     8 aa    -0.331536E-01   -0.299570         2.21000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48254304     iterations=     7 aa    -0.268321       -0.231269        -1.20117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48920129     iterations=    10 aa     0.788289        -1.13852        0.842275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77219496     iterations=    12 aa      1.22013         2.44283        -1.31553    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09125808     iterations=    15 aa      2.25080       -0.170128        0.906879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70245101     iterations=    11 aa      1.14578       -0.526257         2.77989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48312536     iterations=     7 aa     -1.34591       -0.281311         2.81501    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09125808     iterations=     9 aa     0.945727         1.07931        -2.50811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41723741     iterations=     8 aa      1.76560       -0.857526       -0.859765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71078437     iterations=    22 aa      2.39210        0.266418       -0.635008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66285967     iterations=    15 aa      1.97874        -1.59603        0.327790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46064062     iterations=    12 aa      1.94844        0.894818         1.19725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46700870     iterations=    13 aa      1.91276        -2.22572        0.994355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55603017     iterations=     8 aa      1.74245       -0.354777        0.108555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77219496     iterations=     9 aa    -0.948018         2.10320       -0.592515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48254304     iterations=    13 aa     0.276811       -0.286379         2.02072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64532919     iterations=     8 aa     -1.97162       -0.247149       -0.924067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40624444     iterations=    11 aa    -0.820450        -2.13491         1.70006    
guidesymopt> BEST orientation guidesym value     -21.09125808     for aa     0.9457266356         1.079307243        -2.508112842     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0776723     RMS=    0.5355869137E-02
guidesymcheck> mean and sd:         0.4044627851        0.2994866101 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.3712711890        1.3712711890       -3.7985912120
guidesymcheck> mean and sd:         0.4571194823        0.4144046968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7990140847        2.4433794739       -3.6438404544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62718 E=    -120.077357797442     steps=   64 RMS= 0.54931E-02 Markov E=    -120.077672321155     t=     3779.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62719 E=    -119.279424095341     steps=   83 RMS= 0.73247E-02 Markov E=    -120.077357797442     t=     3779.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62720 E=    -119.653879663890     steps=   93 RMS= 0.72300E-02 Markov E=    -120.077357797442     t=     3780.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62721 E=    -118.924127725869     steps=  197 RMS= 0.70219E-02 Markov E=    -120.077357797442     t=     3780.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62722 E=    -119.259893050281     steps=   65 RMS= 0.74402E-02 Markov E=    -120.077357797442     t=     3780.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62723 E=    -118.711554641873     steps=  136 RMS= 0.54643E-02 Markov E=    -120.077357797442     t=     3780.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62724 E=    -120.077514424610     steps=   58 RMS= 0.59781E-02 Markov E=    -120.077357797442     t=     3780.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62725 E=    -119.822688813846     steps=  174 RMS= 0.67284E-02 Markov E=    -120.077514424610     t=     3780.3
guidesymopt> initial guidesym value for identity orientation=    -20.10785637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71405846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37080966     iterations=     7 aa     -2.22419         1.66334       -0.913435    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22422269     iterations=     9 aa     0.670506        -2.37654        0.567872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21394874     iterations=     8 aa     -1.50032        -1.70660        -1.35774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42938348     iterations=     7 aa    -0.734026        -2.12978        -1.41082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37080966     iterations=    10 aa     -2.49187        0.890864       -0.742100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57204912     iterations=    11 aa     -1.31925         2.60684        0.240803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42938348     iterations=    13 aa     0.994750        -1.67660       -0.357113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37913367     iterations=    11 aa     0.305505         1.91240        -1.14411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42938348     iterations=    15 aa     -1.17292        0.410737        0.750197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53603179     iterations=    20 aa      1.92996        -1.13654        0.219209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42938348     iterations=     9 aa     0.226541         1.37578        -1.66227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59532756     iterations=     9 aa      1.55056         1.32308         1.11896    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78941137     iterations=     8 aa    -0.126608       -0.997698        -1.55790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22422269     iterations=    12 aa     -1.45771        -1.91630       -0.285825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37913367     iterations=     8 aa     0.930901       -0.997556        0.156440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57204912     iterations=     8 aa     -2.20939         2.00629        0.342445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42938348     iterations=     9 aa     -1.86287        -1.82974        -1.80250    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84984058     iterations=    11 aa     0.288621         2.33936        0.779597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53603179     iterations=     9 aa    -0.921785E-01    0.990843        -1.37698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72150924     iterations=    24 aa     0.328415        -1.01232       -0.980807    
guidesymopt> BEST orientation guidesym value     -20.84984058     for aa     0.2886207278         2.339357072        0.7795965652     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8226888     RMS=    0.6728403165E-02
guidesymcheck> mean and sd:         0.4955223999        0.4359513916 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.8629241878        1.8629241878       -3.1121728032
      18        2.2944625479        2.2944625479       -3.6640535306
guidesymcheck> suggest replacing atom       18 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62726 E=     -118.8103240747 steps=   58 RMS= 0.78383E-02                               t=     3780.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62727 E=     -119.8955331254 steps=   48 RMS= 0.77807E-02                               t=     3780.4
guidesymcheck> mean and sd:         0.4747534789        0.4053006616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8959710625        2.1972265078       -3.7135698240
guidesymcheck> new minimum improves the energy from     -119.8226888     to     -119.8955331    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62728 E=    -119.917960482619     steps=   72 RMS= 0.76879E-02 Markov E=    -119.895533125410     t=     3780.5
guidesymopt> initial guidesym value for identity orientation=    -20.07845742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47770669    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51852919     iterations=    11 aa     0.989117E-03     1.38208        0.399875    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46870009     iterations=    11 aa     0.452737        -2.55217       -0.860997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47770669     iterations=    14 aa     -1.17900         2.13545       -0.575202    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95515934     iterations=    14 aa     -2.08536         1.96837         1.40295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55306562     iterations=    10 aa      1.92659         1.58811         1.65508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49164616     iterations=     7 aa     -1.83566        0.830764       -0.997011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19796720     iterations=    12 aa      2.43972        0.945928         2.06314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25822482     iterations=    13 aa    -0.888401       -0.923178        0.858058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53914893     iterations=     8 aa     0.471720E-01   -0.281439        0.323204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35678154     iterations=    12 aa     0.342516        0.557123        0.954944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22045991     iterations=    15 aa    -0.144689        0.275147        0.640215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32291232     iterations=     9 aa      1.00031        -2.47929       -0.507728E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95515934     iterations=    12 aa     0.237411        -1.05768         1.90214    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95515934     iterations=    15 aa     0.832885        -1.03049         2.69579    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81606048     iterations=    18 aa    -0.380552        -1.04617        -2.01520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43331846     iterations=     9 aa      1.54568        0.653338        0.431665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49164616     iterations=    11 aa     0.724923         1.13844         1.16786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29014683     iterations=     7 aa     0.864468        0.273741        -1.89418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81606048     iterations=    19 aa     0.177893E-01     2.35736       -0.797685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43331846     iterations=    14 aa      1.29825        -1.32459        -1.33932    
guidesymopt> BEST orientation guidesym value     -20.95515934     for aa     0.2374111659        -1.057679454         1.902136071     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9179605     RMS=    0.7687900129E-02
guidesymcheck> mean and sd:         0.4545694085        0.3992109091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7887146669        1.7887146669       -3.1518520757
guidesymcheck> mean and sd:         0.4866280015        0.4451048494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.1386278778        2.4286861357       -3.4354722791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62729 E=    -119.247335772604     steps=  151 RMS= 0.65864E-02 Markov E=    -119.917960482619     t=     3780.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62730 E=    -119.916215628420     steps=   63 RMS= 0.56152E-02 Markov E=    -119.917960482619     t=     3780.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62731 E=    -119.408396626263     steps=  115 RMS= 0.73472E-02 Markov E=    -119.916215628420     t=     3780.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62732 E=    -119.741336173608     steps=   73 RMS= 0.68157E-02 Markov E=    -119.916215628420     t=     3780.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62733 E=    -119.723731109094     steps=  143 RMS= 0.76342E-02 Markov E=    -119.916215628420     t=     3780.8
guidesymopt> initial guidesym value for identity orientation=    -20.10874120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80027984    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03548858     iterations=    15 aa    -0.767300       -0.979173         1.95623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11075300     iterations=    15 aa     0.870546E-01    -1.58978        0.223472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56121731     iterations=    13 aa     -2.25792        0.653372        -1.26455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14987981     iterations=    15 aa      1.46949        -1.45781        -2.04086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33214168     iterations=     6 aa      2.37064        0.144119        0.444862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63549182     iterations=    10 aa     0.917891       -0.229373        0.896747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10689465     iterations=    11 aa     0.830874        0.134447        0.705004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63549182     iterations=    14 aa     -1.76071         1.36980        0.733149E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80027984     iterations=    11 aa     -1.03374        0.235496        -1.85471    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80027984     iterations=     9 aa    -0.500720       -0.754695        0.377450    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30866626     iterations=    12 aa    -0.427010        0.831773        0.323290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00164361     iterations=     9 aa      2.59193       -0.415004         1.95129    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80027984     iterations=    10 aa    -0.321316       -0.869684        0.808181    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13626293     iterations=     9 aa    -0.243361        -1.40367       -0.470540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30866626     iterations=    13 aa     -1.87828        -1.67498        -1.14922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63549182     iterations=    11 aa     -2.17346        -1.51961         1.26545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56121731     iterations=    12 aa    -0.197797        -2.14868        0.798343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14987981     iterations=    15 aa     -1.64207       -0.764227E-01   -0.896228    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80027984     iterations=     8 aa    -0.848378       -0.358284       -0.712150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14987981     iterations=    10 aa     0.470474        -1.85748         1.78345    
guidesymopt> BEST orientation guidesym value     -20.80027984     for aa    -0.8483776983       -0.3582837434       -0.7121503758     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7237311     RMS=    0.7634233960E-02
guidesymcheck> mean and sd:         0.4742817537        0.3982602044 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.7166287602        1.7166287602       -3.0238428435
      19        1.8958954998        1.8958954998       -3.2076850307
guidesymcheck> suggest replacing atom       19 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62734 E=     -119.4946634731 steps=   91 RMS= 0.73605E-02                               t=     3780.9
guidesymcheck> suggest replacing atom       44 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62735 E=     -119.3934337913 steps=   60 RMS= 0.78638E-02                               t=     3780.9
guidesymcheck> mean and sd:         0.4663591912        0.3928783091 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.7166287602        2.0736262661       -3.4718369573
       4        1.9073438236        1.9756174952       -2.7807269082
guidesymcheck> suggest replacing atom        4 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62736 E=     -119.3834551831 steps=   66 RMS= 0.62663E-02                               t=     3781.0
guidesymcheck> suggest replacing atom       18 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62737 E=     -118.8006632351 steps=  103 RMS= 0.77275E-02                               t=     3781.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62738 E=    -119.088092865266     steps=   67 RMS= 0.71043E-02 Markov E=    -119.723731109094     t=     3781.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62739 E=    -119.370814367626     steps=   82 RMS= 0.74518E-02 Markov E=    -119.723731109094     t=     3781.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62740 E=    -118.523973529205     steps=  117 RMS= 0.76585E-02 Markov E=    -119.723731109094     t=     3781.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62741 E=    -119.749617966668     steps=   70 RMS= 0.60727E-02 Markov E=    -119.723731109094     t=     3781.2
guidesymopt> initial guidesym value for identity orientation=    -20.01864580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50566605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00585954     iterations=     8 aa     0.561121        0.198248        -1.78474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25973706     iterations=    11 aa     -1.59940       -0.844504        0.371355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12871945     iterations=     6 aa      1.77616        0.765385        -1.40220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87156839     iterations=     5 aa    -0.509288         1.28872         1.14223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49203974     iterations=    12 aa      1.12359       -0.138852        -1.33674    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61873964     iterations=    10 aa     -1.35683       -0.648052         2.39361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29111654     iterations=     7 aa      1.84265       -0.973099E-01   -0.559923E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50566605     iterations=    27 aa     -2.30423       -0.935714         1.10989    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21282514     iterations=     8 aa     -1.24392         1.51478       -0.566394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12020152     iterations=    11 aa      2.25314         2.35515        0.426372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01993292     iterations=    14 aa    -0.602111        0.439086       -0.976449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12871945     iterations=    25 aa     -1.46234       -0.714161        -1.49350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01343797     iterations=     6 aa     -1.62383         2.19392       -0.455002    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79280238     iterations=    11 aa     0.819217       -0.938314         2.67680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05744913     iterations=    11 aa     -2.05153       -0.123738        -2.37661    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12402909     iterations=    14 aa    -0.907030E-02   -0.280134        -2.06097    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79280238     iterations=    12 aa    -0.997522        0.736876        -2.66271    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79280238     iterations=    17 aa      2.42428        0.111292E-01   -0.818351    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87156839     iterations=     8 aa     -2.30784        0.178801        -1.70949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49203974     iterations=     9 aa    -0.740624E-02     1.20114         1.71909    
guidesymopt> BEST orientation guidesym value     -20.79280238     for aa      2.424283116        0.1112921365E-01   -0.8183510619     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7496180     RMS=    0.6072688046E-02
guidesymcheck> mean and sd:         0.4146771423        0.3266009519 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6655557400        1.6655557400       -3.4054641986
guidesymcheck> mean and sd:         0.4611960543        0.3894737659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8902433653        2.0234669734       -2.9669942495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62742 E=    -118.510919483816     steps=   98 RMS= 0.64160E-02 Markov E=    -119.749617966668     t=     3781.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62743 E=    -119.671079781068     steps=   54 RMS= 0.75818E-02 Markov E=    -119.749617966668     t=     3781.3
guidesymopt> initial guidesym value for identity orientation=    -20.03639552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04907390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08094683     iterations=    16 aa    -0.155670         1.70374        0.533240    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45853102     iterations=    13 aa     -2.33648        -1.03626         1.24414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09400045     iterations=     9 aa     0.885325         1.12139        0.290067E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53249915     iterations=    11 aa     -1.88705       -0.904730       -0.190279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21480053     iterations=    15 aa     -1.62370        -1.64640         1.56398    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73947172     iterations=    16 aa     -1.01465        0.797974        -2.70608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54227564     iterations=     9 aa    -0.702613E-01    -2.24422       -0.796389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00161933     iterations=    12 aa    -0.709597        -1.07313        -1.28013    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73947172     iterations=    18 aa     0.426837        -1.01373         2.10600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18501900     iterations=    15 aa      1.25087        -1.43089        -1.33468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97556960     iterations=     8 aa    -0.155322        0.540943         1.20164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00161933     iterations=    18 aa     -2.14903        0.695987         1.36080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56556879     iterations=    12 aa      1.48676        -1.34783        0.298174    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73947172     iterations=    19 aa      2.38431        0.128581       -0.791285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56556879     iterations=     7 aa      2.15107       -0.259051         1.05039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45853102     iterations=    12 aa     -2.28770        -1.25837         1.30358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91953336     iterations=    14 aa     -2.59175        0.410210       -0.285558E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53249915     iterations=    14 aa     0.989068        0.389557       -0.413874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56556879     iterations=    11 aa    -0.187900        -2.09887       -0.868312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08094683     iterations=     7 aa     -1.50752       -0.643682        -1.43868    
guidesymopt> BEST orientation guidesym value     -20.73947172     for aa     -1.014648051        0.7979741673        -2.706078162     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6710798     RMS=    0.7581780996E-02
guidesymcheck> mean and sd:         0.4590320312        0.3703512632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6671467138        1.6671467138       -3.0421394246
guidesymcheck> mean and sd:         0.4326347124        0.3441184738 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9345742551        2.7212793338       -3.4058187855
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62744 E=    -118.520338861344     steps=  105 RMS= 0.63130E-02 Markov E=    -119.671079781068     t=     3781.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62745 E=    -119.022900018410     steps=  155 RMS= 0.79823E-02 Markov E=    -119.671079781068     t=     3781.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62746 E=    -119.159854469933     steps=   66 RMS= 0.67551E-02 Markov E=    -119.671079781068     t=     3781.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62747 E=    -119.738771053401     steps=   82 RMS= 0.65165E-02 Markov E=    -119.671079781068     t=     3781.6
guidesymopt> initial guidesym value for identity orientation=    -20.00741643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80618687    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80618687     iterations=    14 aa     -1.04930        0.373209        -2.18884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49035097     iterations=    17 aa     0.993807       -0.400148         1.10022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61060020     iterations=     9 aa    -0.107937         1.09072       -0.946562    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16794232     iterations=    14 aa    -0.329399        0.621985E-01     2.21080    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40553235     iterations=    11 aa     0.490273        -1.84905        -2.46953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20824558     iterations=    10 aa     0.149681       -0.184718       -0.690834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75070385     iterations=    19 aa     -1.04342         2.52123         1.13913    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18502543     iterations=    11 aa    -0.707097       -0.682918         2.33908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16794232     iterations=    13 aa     -3.19390        0.110061       -0.414718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34735721     iterations=    20 aa      1.22471        -1.64136        -1.23894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34735721     iterations=     8 aa    -0.957691        -1.08687         1.44126    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80618687     iterations=    15 aa    -0.436169E-01   -0.948537         1.25893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61060020     iterations=     9 aa      2.25300       -0.215013        0.987796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40553235     iterations=     8 aa      1.32006        0.998218E-01   -0.293252    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80618687     iterations=    21 aa    -0.997773        0.255316E-01    -1.62018    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80618687     iterations=     6 aa    -0.998378E-01   -0.932245         1.14684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09125861     iterations=    12 aa     0.157805         1.78302       -0.311678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11164359     iterations=     9 aa    -0.320853        -1.44209        -1.43741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20824558     iterations=     9 aa     0.249901        0.384098E-01     1.38384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00031002     iterations=     8 aa      1.11451         1.69139        -1.84959    
guidesymopt> BEST orientation guidesym value     -20.80618687     for aa    -0.9983777126E-01   -0.9322446696         1.146838997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7387711     RMS=    0.6516494492E-02
guidesymcheck> mean and sd:         0.4822565493        0.4004403908 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4412021720        0.3849683841 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.9378676066        2.7310948776       -3.3095961333
      26        2.0056757913        2.1110949866       -3.8235716275
guidesymcheck> suggest replacing atom       26 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62748 E=     -119.2947554061 steps=  154 RMS= 0.77838E-02                               t=     3781.7
guidesymcheck> suggest replacing atom       18 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62749 E=     -118.9990145590 steps=   86 RMS= 0.74102E-02                               t=     3781.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62750 E=    -119.106239286774     steps=  169 RMS= 0.50082E-02 Markov E=    -119.738771053401     t=     3781.9
guidesymopt> initial guidesym value for identity orientation=    -19.35613065    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.61064879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02823261     iterations=    12 aa     0.210424        0.921278         1.28387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69111855     iterations=    16 aa      1.39510         1.87845         1.41586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66393399     iterations=    14 aa    -0.665673E-02   -0.214847        0.454628    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.50118627     iterations=    16 aa     -1.64949        0.124044         1.78006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55671121     iterations=    16 aa    -0.169291        0.612191         1.28517    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82320611     iterations=    12 aa     0.470008        -1.26632         2.17082    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82320611     iterations=    14 aa     -1.18442        0.340316        -1.74040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72530591     iterations=     9 aa     -1.30538       -0.970010        0.794580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70896332     iterations=     9 aa     -1.10985        -2.28939        0.568997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66393399     iterations=    14 aa     0.878195E-01   -0.211455         1.30034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73266428     iterations=    11 aa     0.155740        -1.34545       -0.169456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.26111387     iterations=    13 aa     0.985070        -2.38480       -0.637038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75748792     iterations=     9 aa     -2.30885        0.257180        0.762492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73266428     iterations=    24 aa    -0.439911        -1.33925       -0.892887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60218461     iterations=    16 aa     -1.17122       -0.675045        -1.06763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.33425176     iterations=     9 aa    -0.751091        -1.42201        -2.12506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76804121     iterations=    17 aa     -1.04891         2.03659        -2.02257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72530591     iterations=    12 aa      1.40765        0.763872        0.575062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73266428     iterations=    16 aa      1.78019       -0.230603E-02     2.16641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75748792     iterations=    17 aa      1.08877        0.281914         1.96275    
guidesymopt> BEST orientation guidesym value     -20.02823261     for aa     0.2104236339        0.9212778957         1.283868305     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.1062393     RMS=    0.5008235024E-02
guidesymcheck> mean and sd:         0.5261220252        0.3655611687 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5268202908        0.3739195856 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0166699661        3.5659421762       -3.3829124484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62751 E=    -118.563187314808     steps=  112 RMS= 0.57764E-02 Markov E=    -119.106239286774     t=     3782.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62752 E=    -119.334081279811     steps=  127 RMS= 0.75954E-02 Markov E=    -119.106239286774     t=     3782.1
guidesymopt> initial guidesym value for identity orientation=    -19.53157981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99511605    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93464196     iterations=    13 aa      1.23977       -0.122944         1.36042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80304157     iterations=     9 aa      2.35937        0.733464       -0.194691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98569233     iterations=    15 aa     -1.72870        -1.33667       -0.520019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73949044     iterations=    10 aa      1.07066        -1.60713        -1.63129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54802565     iterations=    10 aa     -2.59542       -0.856919E-01     1.58094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93464196     iterations=    15 aa    -0.375547         2.03283       -0.653127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98569233     iterations=    11 aa     0.539461        -2.18877        0.800537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75507573     iterations=    15 aa    -0.353792         1.77460        0.261514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60011478     iterations=     8 aa     -2.85519       -0.346562        0.528689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88109615     iterations=    10 aa     -2.30097        -1.20441        0.803912    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -19.99511605     iterations=    14 aa     0.529167       -0.791356       -0.430265    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -19.99511605     iterations=    18 aa     0.710177       -0.622005        0.541636E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73135641     iterations=     7 aa     -1.31051        -1.23887        -2.12035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93464196     iterations=    15 aa    -0.505736        -1.26628        -1.88292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73949044     iterations=    12 aa      1.14065         1.33173         1.10199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96867352     iterations=    22 aa     0.460076         2.09226        0.473801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61831137     iterations=    11 aa     0.852784        -2.54417       -0.379909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73135641     iterations=     8 aa    -0.384312        -1.46124        -1.28575    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.05213290     iterations=    10 aa      1.18821        0.317675        -1.00111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96190117     iterations=    20 aa      1.96598        0.383063E-01    0.554422    
guidesymopt> BEST orientation guidesym value     -20.05213290     for aa      1.188212574        0.3176748908        -1.001107754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3340813     RMS=    0.7595433833E-02
guidesymcheck> mean and sd:         0.4916382197        0.3454729713 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.5852721804        1.5852721804       -3.3489871409
      12        1.9018911958        1.9018911958       -2.7735191693
guidesymcheck> suggest replacing atom       12 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62753 E=     -119.1864592060 steps=   82 RMS= 0.71408E-02                               t=     3782.1
guidesymcheck> suggest replacing atom        4 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62754 E=     -119.6117369445 steps=  205 RMS= 0.67343E-02                               t=     3782.2
guidesymcheck> mean and sd:         0.5159068718        0.3713629789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.3564238132        3.9416959936       -2.9391415928
guidesymcheck> new minimum improves the energy from     -119.3340813     to     -119.6117369    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62755 E=    -119.976702707790     steps=  163 RMS= 0.76316E-02 Markov E=    -119.611736944525     t=     3782.3
guidesymopt> initial guidesym value for identity orientation=    -19.66976083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18123776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92100518     iterations=    15 aa     0.883595        -1.69216        -2.80740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63774877     iterations=    12 aa    -0.313169         2.03353        -2.05040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67705672     iterations=     8 aa     -2.42271        -1.42090       -0.182638E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.18123776     iterations=    11 aa      1.73447         1.38934       -0.182517E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.45093261     iterations=    13 aa     0.893088         2.70203       -0.230092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01884940     iterations=    12 aa      1.00433        0.721377         2.16139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72687784     iterations=     8 aa     -1.82320        0.811124E-01     1.86477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04110338     iterations=    18 aa    -0.460419        -2.16647        0.212916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05399324     iterations=    13 aa    -0.237797       -0.866950        -1.68559    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.18123776     iterations=    16 aa    -0.941190       -0.175944       -0.939404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75159223     iterations=    10 aa     0.538566E-01   -0.133327        -2.65966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92100518     iterations=    13 aa     0.317042         1.23058         1.19573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75159223     iterations=    10 aa     0.105113       -0.187678E-01   -0.641856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98721329     iterations=    21 aa     -1.91334        -2.12936         1.24414    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78897738     iterations=     7 aa    -0.922111       -0.963403         2.31114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75159223     iterations=    12 aa     -3.03617        0.111870       -0.287842E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68564545     iterations=     8 aa     -1.98508        -2.03265       -0.335329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05399324     iterations=    13 aa     0.458374       -0.641785       -0.135342E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94749975     iterations=     8 aa    -0.777862        -1.78025         1.31151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70501472     iterations=    11 aa     0.355436E-02     2.27449        -1.49336    
guidesymopt> BEST orientation guidesym value     -20.18123776     for aa    -0.7785947895         2.431198182         1.172651933     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9767027     RMS=    0.7631574143E-02
guidesymcheck> mean and sd:         0.4904062573        0.3221561762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4613834094        1.4613834094       -3.1360843449
guidesymcheck> mean and sd:         0.5076695814        0.3321757881 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62756 E=    -119.873849828806     steps=   96 RMS= 0.78258E-02 Markov E=    -119.976702707790     t=     3782.4
guidesymopt> initial guidesym value for identity orientation=    -19.23551048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.72084111    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.53664633     iterations=    10 aa      2.10669       -0.428636         1.10560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57073847     iterations=     7 aa    -0.924183       -0.793735E-01    0.439604    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.08780049     iterations=     8 aa     0.170694        -2.23452       -0.844987    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.44743804     iterations=     7 aa     -2.25559         1.86655        0.147368E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59788756     iterations=    15 aa      1.19624       -0.648659        -2.20311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.24192470     iterations=     9 aa      2.29848        -1.52651        0.642875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.42580342     iterations=     7 aa     0.126305        0.365920         1.37767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.36026769     iterations=    13 aa     0.742285        -2.74188       -0.717856    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.08780049     iterations=    14 aa     -1.07854        0.153658         1.12326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.32052511     iterations=    16 aa    -0.120646        0.900550E-01   -0.634012    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.44644019     iterations=    19 aa     -3.01752        -1.79421       -0.164282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.29743499     iterations=    10 aa     -1.20035        0.848094         1.78259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.26523629     iterations=     7 aa     -1.29152        0.146900        -1.27787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85579432     iterations=    14 aa     0.461915       -0.867237       -0.826743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.41892941     iterations=     5 aa    -0.245082         1.69284       -0.774063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.35253339     iterations=     8 aa     -1.74431        -1.53493        0.706067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61353311     iterations=    13 aa      2.29673       -0.554713       -0.762962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71612352     iterations=     7 aa     0.331703        0.920135        0.249645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70383966     iterations=    12 aa     0.925396        0.197218        -1.27245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71612352     iterations=    12 aa      1.14550        0.886994E-01    -1.83648    
guidesymopt> BEST orientation guidesym value     -20.08780049     for aa     0.1706936207        -2.234524421       -0.8449868447     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8738498     RMS=    0.7825769357E-02
guidesymcheck> mean and sd:         0.4857824479        0.4378450446 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.2134919939        2.2134919939       -3.6893025902
guidesymcheck> mean and sd:         0.4731444419        0.3825041399 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62757 E=    -120.316881869984     steps=   84 RMS= 0.79007E-02 Markov E=    -119.873849828806     t=     3782.5
guidesymopt> initial guidesym value for identity orientation=    -19.21880914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.78301608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.54096598     iterations=    12 aa      1.78516        0.706218        0.144082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.80967507     iterations=    13 aa     -2.57377       -0.936096         1.07253    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.81969596     iterations=    12 aa     -1.41511       -0.378522        0.866127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60763505     iterations=     8 aa     -1.57396        -1.22549        -2.12940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58058591     iterations=    14 aa     -1.55732       -0.979012        0.437246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.28629902     iterations=    18 aa      2.18417         1.71921       -0.132932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64723884     iterations=    22 aa     -1.58356        0.496848         1.66772    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.03287661     iterations=    10 aa     0.500294       -0.838065       -0.350400    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.42495391     iterations=     4 aa     -2.57759        -1.64480       -0.225123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81969596     iterations=    11 aa     0.150276         1.86427        -2.16581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58058591     iterations=     7 aa      1.19887        0.579962        0.338257    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.50938926     iterations=    11 aa    -0.897539       -0.378580         1.04260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78301608     iterations=    12 aa      1.26857         1.86208        0.302367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74501681     iterations=     8 aa     -2.33222         1.03896        -1.28005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58058591     iterations=    13 aa      1.14393        -1.00738        -1.61690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50619395     iterations=    12 aa      2.60641        0.650396        0.403658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.42495391     iterations=    14 aa      2.70525        -1.39815        0.212469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67913663     iterations=    30 aa     0.227868E-02   -0.844094         1.66347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79737242     iterations=    17 aa    -0.399759        -2.08213        0.756497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.27058396     iterations=     9 aa      1.50427        0.315239       -0.790638    
guidesymopt> BEST orientation guidesym value     -20.03287661     for aa     0.5002944080       -0.8380647467       -0.3503999285     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3168819     RMS=    0.7900713750E-02
guidesymcheck> mean and sd:         0.5041995681        0.3306930271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5263858011        1.5263858011       -3.2125700884
guidesymcheck> mean and sd:         0.4985972474        0.3286595719 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62758 E=    -120.078176507049     steps=   60 RMS= 0.60982E-02 Markov E=    -120.316881869984     t=     3782.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62759 E=    -120.317929109781     steps=   68 RMS= 0.57671E-02 Markov E=    -120.316881869984     t=     3782.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62760 E=    -120.248137049357     steps=   82 RMS= 0.77665E-02 Markov E=    -120.317929109781     t=     3782.7
guidesymopt> initial guidesym value for identity orientation=    -19.27400209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06108519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85264611     iterations=     8 aa     -2.06323       -0.131933       -0.997148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62806181     iterations=     8 aa     -2.31576        0.716041E-01    0.287365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.42429010     iterations=    13 aa     0.598660E-01    0.154013       -0.963686    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.06108519     iterations=    14 aa     0.907947        -1.90221       -0.577512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67196113     iterations=    10 aa      1.18100        -2.12368        -1.60363    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45656234     iterations=    11 aa     0.899301         2.31157        -1.24314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.66959211     iterations=    12 aa     -1.24864        -1.51867         1.15308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58873718     iterations=    10 aa     0.640654        -1.67812        0.634025    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.50720669     iterations=     7 aa    -0.769016        0.463637       -0.735101    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45656234     iterations=    26 aa     -1.75654         1.24389        0.171830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54504541     iterations=     8 aa     -1.34655        0.937311       -0.412433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58873718     iterations=    10 aa      1.29991        0.872914        -1.48014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85264611     iterations=    13 aa     0.644433         1.03639        0.320063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06108519     iterations=    13 aa     -1.53428        -2.16917        -1.60116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82059795     iterations=     8 aa    -0.766541       -0.363485       -0.566201    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50720669     iterations=    11 aa    -0.135984        -2.76742        -1.29149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06108519     iterations=    14 aa      2.15329       -0.206938E-01    0.779966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78200288     iterations=    12 aa     -1.14391        0.519971        -2.78544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65296017     iterations=     8 aa     -1.59790         2.72141       -0.484912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72067880     iterations=     7 aa     0.979105        -1.16139        0.358060    
guidesymopt> BEST orientation guidesym value     -20.45656234     for aa     -1.756536184         1.243891602        0.1718296497     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2481370     RMS=    0.7766522248E-02
guidesymcheck> mean and sd:         0.4529506524        0.3400587923 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4361826601        0.3260376162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.5825410123        2.0605477491       -3.3562453604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62761 E=    -119.161076538718     steps=   67 RMS= 0.69447E-02 Markov E=    -120.248137049357     t=     3782.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62762 E=    -119.179559017869     steps=  169 RMS= 0.77434E-02 Markov E=    -120.248137049357     t=     3782.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62763 E=    -120.243996976775     steps=   71 RMS= 0.60971E-02 Markov E=    -120.248137049357     t=     3782.9
guidesymopt> initial guidesym value for identity orientation=    -19.31460118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14343056    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63776386     iterations=    13 aa     -1.46005        -1.30934        -1.99128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70869942     iterations=     7 aa     -1.00305         1.01046        -1.87440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53057875     iterations=     6 aa     0.747690E-01     2.74348       -0.813009    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63776386     iterations=     6 aa     -1.60368        0.639860         1.06526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.44311797     iterations=    11 aa      1.30959        0.809658        -1.24209    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.14343056     iterations=     9 aa      2.14352       -0.536146E-01    0.775617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70869942     iterations=     7 aa      1.34342        -1.93998        -1.51570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67914070     iterations=     6 aa     -1.45328        -1.65146       -0.312257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98909161     iterations=    19 aa      1.90292        -2.16826        -1.41915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.46243846     iterations=    10 aa      1.01290         1.43698         1.51381    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38007889     iterations=    14 aa     -2.15197        0.432551        0.631264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67914070     iterations=     9 aa      2.35264        -1.36945         1.41070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58880881     iterations=     8 aa    -0.244119         1.85553        -1.23519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.44573939     iterations=     9 aa      1.66632        -1.89700       -0.178913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.49910827     iterations=    14 aa     -2.44958         1.56603        0.655087    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.38007889     iterations=    20 aa      1.02745       -0.245203        0.924083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.44311797     iterations=     8 aa    -0.873201         1.30439         1.37114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97135538     iterations=    14 aa    -0.750285         1.33246         2.12146    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68143548     iterations=    12 aa     -1.90940       -0.536936        -2.10533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59041755     iterations=     7 aa     -1.49169        0.330934         1.37952    
guidesymopt> BEST orientation guidesym value     -20.38007889     for aa      1.027447545       -0.2452026543        0.9240832969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2439970     RMS=    0.6097108564E-02
guidesymcheck> mean and sd:         0.4625176612        0.3538226739 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7911157790        1.7911157790       -3.3603328094
guidesymcheck> mean and sd:         0.4683519238        0.3439509659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5212402293        1.5659289329       -3.5760262408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62764 E=    -119.393126339244     steps=  113 RMS= 0.65620E-02 Markov E=    -120.243996976775     t=     3783.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62765 E=    -120.286300219587     steps=   64 RMS= 0.77753E-02 Markov E=    -120.243996976775     t=     3783.0
guidesymopt> initial guidesym value for identity orientation=    -19.35661021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06541079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.48933971     iterations=     7 aa      2.79854       -0.900678       -0.129340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66656597     iterations=     9 aa      1.15343        0.607105        -2.34706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58697382     iterations=     8 aa     -1.47875       -0.489708E-01    -1.17357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05648721     iterations=    14 aa     0.968755        0.384548       -0.900338    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34531341     iterations=    14 aa    -0.677977         2.08620       -0.587043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05520598     iterations=    13 aa      2.32213        -1.02215        -1.16940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05648721     iterations=    16 aa     -2.33381        0.107204        -1.01752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05895072     iterations=    15 aa     -1.19665         2.40660         1.18182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06541079     iterations=     9 aa     -1.19434       -0.214084         1.49631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05520598     iterations=    10 aa     -1.02158        0.229185E-01    -1.43916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06541079     iterations=    10 aa      2.11888         1.03994         1.28333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.48933971     iterations=     7 aa      1.65515         2.49354        0.251930    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.44998253     iterations=     7 aa      1.70090        -1.27480         1.65901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05895072     iterations=     7 aa     0.370060        -1.01906         2.23204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64879446     iterations=    18 aa     0.407761         1.63863       -0.460304    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92982092     iterations=    11 aa    -0.965041        -1.48777         2.10490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64879446     iterations=     6 aa     -1.33378        -1.03267        -1.53692    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.34531341     iterations=     9 aa     -2.07628        0.661287        0.512405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.50899003     iterations=     8 aa     0.234840E-02   -0.235171        -2.43317    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.34531341     iterations=    11 aa     0.534588       -0.866861       -0.491062    
guidesymopt> BEST orientation guidesym value     -20.34531341     for aa    -0.6779765381         2.086202663       -0.5870427690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2863002     RMS=    0.7775330457E-02
guidesymcheck> mean and sd:         0.4572304463        0.3247814797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.5119371189        1.5119371189       -3.5640658404
guidesymcheck> mean and sd:         0.4686701472        0.3564727974 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7666128913        2.1789351902       -3.3080216680
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62766 E=    -119.671983465303     steps=   72 RMS= 0.71844E-02 Markov E=    -120.286300219587     t=     3783.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62767 E=    -120.269114528333     steps=   75 RMS= 0.56569E-02 Markov E=    -120.286300219587     t=     3783.1
guidesymopt> initial guidesym value for identity orientation=    -19.38775706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02130873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.44300755     iterations=    10 aa     -1.75418       -0.797083        -1.21654    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40264406     iterations=    14 aa      1.06146        0.999733         2.66057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66287809     iterations=     8 aa      1.40429        -1.69133        0.529062    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94265361     iterations=     7 aa    -0.749693        -1.75422         2.36217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07941863     iterations=    11 aa     0.811092         2.08841        0.498183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.45793963     iterations=    15 aa      2.88110        0.356190       -0.573005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.43287283     iterations=    13 aa     -2.27150         1.54664        0.676074    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02237344     iterations=     6 aa     -1.66298        -1.01295       -0.365939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94265361     iterations=    11 aa     0.664141E-01     1.72627        -2.04964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66287809     iterations=    10 aa     0.413848        0.972103        -1.15749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.43287283     iterations=    15 aa     0.431615       -0.461220         1.49106    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.40264406     iterations=    12 aa     0.810443       -0.591726        0.225641    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.43641781     iterations=    16 aa     0.477552         1.55706         1.38476    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.40264406     iterations=    11 aa    -0.194767        -1.15165        -1.77845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02130873     iterations=    25 aa     -1.18482       -0.417502         1.77999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02237344     iterations=    14 aa     -2.05462         1.26836        -1.64089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63641444     iterations=    13 aa      1.00868         1.83371         1.12516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.43287283     iterations=     6 aa     -2.73724        0.859057        0.809911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.42397554     iterations=    11 aa     -2.47973        0.332937        -2.01237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65791398     iterations=    13 aa    -0.207714        -2.31176         1.82520    
guidesymopt> BEST orientation guidesym value     -20.40264406     for aa      1.061458559        0.9997333462         2.660574631     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2691145     RMS=    0.5656908338E-02
guidesymcheck> mean and sd:         0.4568440637        0.3505335238 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5331132843        1.5331132843       -3.3493590623
      44        1.6572330199        1.6572330199       -3.3286836169
guidesymcheck> suggest replacing atom       44 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62768 E=     -119.4009321649 steps=   51 RMS= 0.43576E-02                               t=     3783.2
guidesymcheck> suggest replacing atom       42 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62769 E=     -119.4204414137 steps=   78 RMS= 0.77697E-02                               t=     3783.2
guidesymcheck> mean and sd:         0.4489852769        0.3235916144 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.5411530295        1.5908111392       -3.5780352148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62770 E=    -119.428905105236     steps=  105 RMS= 0.62632E-02 Markov E=    -120.269114528333     t=     3783.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62771 E=    -119.062704985316     steps=  140 RMS= 0.75030E-02 Markov E=    -120.269114528333     t=     3783.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62772 E=    -120.498920532913     steps=   97 RMS= 0.79628E-02 Markov E=    -120.269114528333     t=     3783.4
guidesymopt> initial guidesym value for identity orientation=    -19.29094791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85669350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09005281     iterations=    16 aa     0.820989       -0.622940        0.185844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.47134781     iterations=     9 aa    -0.694610         1.77387        0.951237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53417676     iterations=    10 aa    -0.101572        -2.94046        0.286803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58034115     iterations=    16 aa     -1.25970         1.55849       -0.710470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57873743     iterations=     9 aa    -0.483547        -1.92438        0.686561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61502182     iterations=     7 aa      1.91667        0.848801         2.19776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85669350     iterations=    13 aa     -1.06972       -0.862854         2.38965    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85669350     iterations=    19 aa    -0.559754        -2.36241        -1.23355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74982253     iterations=    34 aa     0.680551        -2.25417         1.08792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57873743     iterations=    12 aa    -0.867442        -1.73811        0.402765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74982253     iterations=    11 aa     -2.35921        0.622008        -1.23348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97132042     iterations=    11 aa     0.598838        -1.13417         2.33565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58967206     iterations=    13 aa     -1.16080        -1.87555       -0.153021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.45852483     iterations=    11 aa    -0.588056         1.93353        -1.87150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.47134781     iterations=     9 aa      1.70140        0.924852        -1.07024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.40423474     iterations=    12 aa    -0.342626         1.35718        0.572619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58980358     iterations=     8 aa    -0.870873        0.852307         2.14136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85669350     iterations=    14 aa    -0.406429        0.983987       -0.923222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.34014218     iterations=    12 aa     0.154881        -2.02117         1.74328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74982253     iterations=    13 aa      2.03126        -1.80001         1.50820    
guidesymopt> BEST orientation guidesym value     -20.09005281     for aa     0.8209889422       -0.6229401146        0.1858444751     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4989205     RMS=    0.7962775339E-02
guidesymcheck> mean and sd:         0.4808958774        0.3601409717 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4702972964        0.3415578960 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62773 E=    -119.718834095897     steps=  110 RMS= 0.65421E-02 Markov E=    -120.498920532913     t=     3783.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62774 E=    -120.533931536736     steps=   71 RMS= 0.79640E-02 Markov E=    -120.498920532913     t=     3783.6
guidesymopt> initial guidesym value for identity orientation=    -19.22380990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81276879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74034309     iterations=    12 aa      1.90670       -0.450805        0.255867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.38211310     iterations=     7 aa      1.72692         2.25934       -0.159805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.57377439     iterations=     8 aa     -1.37044        0.557666         2.76470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57377439     iterations=     7 aa      1.78593        -1.73919         1.23439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.44681909     iterations=    16 aa     0.504725       -0.615240        -1.03083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.38138137     iterations=    12 aa      1.50759        0.525863        -1.62043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44250095     iterations=    11 aa     0.954389        -1.12662       -0.915935    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -19.81276879     iterations=    14 aa     -2.12079       -0.472516       -0.668801    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.02402654     iterations=    11 aa      1.49021         1.60317        0.688422E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.37125813     iterations=     8 aa     -1.53072       -0.941828        0.731515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59548790     iterations=    10 aa     0.575246E-01    0.252124         1.19360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.25379768     iterations=     9 aa      1.86087         1.44060       -0.805254    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.02402654     iterations=    21 aa      2.13310        0.668390       -0.509855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51953453     iterations=    11 aa    -0.702427        0.718508         1.04347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57377439     iterations=    12 aa     0.973580        0.454206        -1.37008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.51953453     iterations=     9 aa      1.98045        -1.23878        0.871535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.51230677     iterations=    23 aa    -0.138750        -1.47428         1.33946    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.02402654     iterations=    19 aa      2.15993        0.602012       -0.544243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79332834     iterations=     9 aa      1.87326        -1.05584        0.213167    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74034309     iterations=     8 aa    -0.907704        0.794745       -0.514326    
guidesymopt> BEST orientation guidesym value     -20.02402654     for aa      2.159928180        0.6020121426       -0.5442434848     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5339315     RMS=    0.7963966381E-02
guidesymcheck> mean and sd:         0.4831241716        0.3234165371 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4682379108        0.2880704038 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62775 E=    -120.532346479405     steps=   68 RMS= 0.77607E-02 Markov E=    -120.533931536736     t=     3783.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62776 E=    -120.115924041838     steps=   67 RMS= 0.49899E-02 Markov E=    -120.532346479405     t=     3783.7
guidesymopt> initial guidesym value for identity orientation=    -19.30911193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85744587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79019682     iterations=     9 aa     0.713389E-01    0.229005        0.949989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79019682     iterations=     9 aa     -2.13830        -1.97511       -0.154809E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.05991679     iterations=     7 aa     -1.11778        0.552992        -2.28895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85466006     iterations=     9 aa    -0.594565         2.09176       -0.619431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85466006     iterations=    11 aa    -0.849904         1.97127       -0.469866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85466006     iterations=    22 aa      1.18011        0.519602         2.10575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.47431805     iterations=     8 aa      2.82096       -0.865095       -0.122947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85744587     iterations=     7 aa      1.22722       -0.748034        -2.43230    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.05991679     iterations=     8 aa      2.19793        0.518857       -0.640778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57214220     iterations=    11 aa      2.24047        -1.26946       -0.841201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68250349     iterations=    12 aa     -1.09569        0.843751       -0.522489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.46585235     iterations=    12 aa     -1.14244        -1.62573        0.702053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61623333     iterations=    15 aa     0.508049        -1.67354        -2.09768    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85466006     iterations=    14 aa    -0.841675        -1.16600        -2.51247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79019682     iterations=    10 aa     -2.77713       -0.938474       -0.152659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58759957     iterations=     7 aa     -1.34382        -1.92331       -0.902347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75504968     iterations=    15 aa     -1.26576        0.157343        0.606056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85466006     iterations=    18 aa     0.125726E-01     2.26433       -0.928592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58759957     iterations=    16 aa    -0.427485        0.865044        0.430130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73375589     iterations=     8 aa      1.91620       -0.644971        0.460191    
guidesymopt> BEST orientation guidesym value     -20.05991679     for aa      2.197926333        0.5188571633       -0.6407775803     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1159240     RMS=    0.4989947972E-02
guidesymcheck> mean and sd:         0.4695494654        0.3241113719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4746086021        1.4746086021       -2.9566544093
guidesymcheck> mean and sd:         0.4545845296        0.2961709261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3855321682        2.1192425608       -3.1761907870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62777 E=    -119.284472224772     steps=   84 RMS= 0.62120E-02 Markov E=    -120.115924041838     t=     3783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62778 E=    -120.115519560745     steps=   48 RMS= 0.60907E-02 Markov E=    -120.115924041838     t=     3783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62779 E=    -120.115655779669     steps=   88 RMS= 0.78664E-02 Markov E=    -120.115519560745     t=     3783.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62780 E=    -119.585850788675     steps=  120 RMS= 0.66941E-02 Markov E=    -120.115655779669     t=     3783.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62781 E=    -119.743700938043     steps=  132 RMS= 0.61718E-02 Markov E=    -120.115655779669     t=     3784.0
guidesymopt> initial guidesym value for identity orientation=    -19.57849677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43424103    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43424103     iterations=    18 aa      1.34442         1.74746        0.205977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94996482     iterations=    18 aa     0.977973        -1.44021       -0.890567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68398590     iterations=    12 aa    -0.326120        -3.26819        0.893767    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43424103     iterations=    13 aa     0.372310        -1.11538         2.11250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66914650     iterations=    17 aa      2.65543         1.29874         1.75732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94996482     iterations=    12 aa    -0.886780        -1.85487         2.24518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60536445     iterations=    12 aa     -1.22040        -1.17363        -1.40663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05078011     iterations=    10 aa     -2.20890       -0.408971       -0.718969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80831681     iterations=    14 aa      1.91961        0.891604E-01     1.56096    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73718845     iterations=     8 aa     0.412376         1.12325         1.26369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00390088     iterations=    13 aa     -2.02783        0.560802        0.656373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94996482     iterations=     8 aa     0.190744         1.87289        -1.98091    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43424103     iterations=     9 aa      1.48625        -2.58203        -1.48857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66914650     iterations=     7 aa     0.207411E-01     1.11509       -0.337125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72117260     iterations=    10 aa     -1.31172         1.26682        -1.08843    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97334820     iterations=    17 aa    -0.342064        -1.01510        -2.19589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93457832     iterations=    12 aa    -0.752348         2.04552         1.74151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59615522     iterations=     9 aa    -0.209355        0.569864        -2.06043    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65673252     iterations=    11 aa      3.13572       -0.925665        0.207370E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80831681     iterations=     8 aa     0.471184        -1.59395       -0.396797    
guidesymopt> BEST orientation guidesym value     -20.43424103     for aa      2.017262434        0.9215338306       -0.3374990011     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7437009     RMS=    0.6171802480E-02
guidesymcheck> mean and sd:         0.4375504853        0.3146015787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4413130380        1.4413130380       -3.4649887133
guidesymcheck> mean and sd:         0.4273815444        0.3020303643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4500439874        1.6359493377       -3.1515000750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62782 E=    -119.194368748672     steps=   94 RMS= 0.75324E-02 Markov E=    -119.743700938043     t=     3784.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62783 E=    -119.744694431092     steps=   77 RMS= 0.73295E-02 Markov E=    -119.743700938043     t=     3784.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62784 E=    -118.952100843748     steps=  100 RMS= 0.74656E-02 Markov E=    -119.744694431092     t=     3784.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62785 E=    -119.331848751785     steps=  170 RMS= 0.74965E-02 Markov E=    -119.744694431092     t=     3784.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62786 E=    -120.253108130887     steps=   97 RMS= 0.67610E-02 Markov E=    -119.744694431092     t=     3784.3
guidesymopt> initial guidesym value for identity orientation=    -19.64915678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96600781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88732429     iterations=     9 aa     -2.01737       -0.930067       -0.447847    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.97094888     iterations=    12 aa     -1.71439        -1.95671        -1.57312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71589621     iterations=     7 aa      1.64294        -2.52831        0.185448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.97094888     iterations=    14 aa      2.21855        0.614579E-01     1.00861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90310098     iterations=     5 aa    -0.448492         1.95926         1.09838    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59200198     iterations=    10 aa    -0.822404        -1.25642       -0.576267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.51912448     iterations=    12 aa    -0.974622E-01   -0.506653        0.564737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73607970     iterations=     4 aa     0.229360        -1.70088       -0.647207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74326362     iterations=     7 aa     -1.11018        0.843305         1.29767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.49536574     iterations=    12 aa     -2.42732        -1.52143        -1.01701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64001154     iterations=     7 aa    -0.735922        -1.82665        0.900044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78106055     iterations=    12 aa    -0.390977        -1.48550        -1.46018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72969283     iterations=    11 aa     0.659151         1.04124        -1.25519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96600781     iterations=     9 aa     -1.86631        0.622458E-01    0.710706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84893928     iterations=     9 aa     0.445830        -1.57728        -1.79477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73607970     iterations=     7 aa     -1.17294        0.920764        0.551043    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -19.98714532     iterations=     7 aa      1.44941        -1.93566        -1.95218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96600781     iterations=    19 aa     -1.54854        -1.68600         1.76339    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.06738548     iterations=    15 aa      1.18725        0.899327         2.51454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59771415     iterations=     7 aa     -1.43644       -0.172452       -0.293220    
guidesymopt> BEST orientation guidesym value     -20.06738548     for aa      1.187247819        0.8993267899         2.514535821     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2531081     RMS=    0.6761048472E-02
guidesymcheck> mean and sd:         0.5641430303        0.4561251874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.1932863134        2.1932863134       -3.2788061210
guidesymcheck> mean and sd:         0.5498158091        0.3872000539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62787 E=    -119.773706343826     steps=  137 RMS= 0.70293E-02 Markov E=    -120.253108130887     t=     3784.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62788 E=    -119.452420375394     steps=  101 RMS= 0.62251E-02 Markov E=    -120.253108130887     t=     3784.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62789 E=    -119.026011297590     steps=  112 RMS= 0.61306E-02 Markov E=    -120.253108130887     t=     3784.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62790 E=    -119.014445175787     steps=  179 RMS= 0.76414E-02 Markov E=    -120.253108130887     t=     3784.7
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62791 E=    -120.117213319891     steps=   78 RMS= 0.76183E-02 Markov E=    -120.253108130887     t=     3784.7
guidesymopt> initial guidesym value for identity orientation=    -19.69937804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35991392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17396292     iterations=    11 aa     -1.97643         1.89435        -1.54357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62784854     iterations=     7 aa     0.325048E-01     1.09135        0.317095    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35991392     iterations=    20 aa      1.10887       -0.969865E-01     1.30444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88703648     iterations=    13 aa     -2.02198        -1.77304        -1.69201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82892988     iterations=     7 aa     0.123105        0.253331        0.772537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88703648     iterations=    21 aa    -0.426130         1.06575       -0.664415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68179965     iterations=     7 aa     -1.67357         1.06324        0.880226    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.35991392     iterations=    13 aa      1.19355        0.548345         2.20437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65122166     iterations=     9 aa    -0.959062         2.69414       -0.537072    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35991392     iterations=    11 aa    -0.857756         1.96462       -0.415046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17396292     iterations=    10 aa     -2.17441         1.39712        -1.43052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17396292     iterations=     5 aa      1.02863        0.300318       -0.950600    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.35991392     iterations=    33 aa     0.863937       -0.568545        0.411864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68179965     iterations=     9 aa      1.11754         1.75949        -1.20496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00196380     iterations=    12 aa      1.03812       -0.794278       -0.296265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64251833     iterations=    11 aa    -0.269070        -1.42021         1.83222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78563956     iterations=     7 aa      1.39152        -1.29263        -1.20799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88703648     iterations=    13 aa      1.38826        -1.46447        0.675925E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00196380     iterations=    14 aa     0.236665         2.18769        -1.56063    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.35991392     iterations=     9 aa    -0.805535        -1.14074        -2.43265    
guidesymopt> BEST orientation guidesym value     -20.35991392     for aa    -0.8055353404        -1.140739127        -2.432648562     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1172133     RMS=    0.7618266688E-02
guidesymcheck> mean and sd:         0.4744212757        0.3795814406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7884820931        1.7884820931       -3.8219167367
guidesymcheck> mean and sd:         0.4881964357        0.4047187256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7093675414        2.7785734435       -3.3667439617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62792 E=    -120.131786577646     steps=   85 RMS= 0.77477E-02 Markov E=    -120.117213319891     t=     3784.8
guidesymopt> initial guidesym value for identity orientation=    -19.92274737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95626097    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.99182679     iterations=    16 aa     -1.80107       -0.260541        0.543161    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27748063     iterations=    14 aa      1.14006        -1.80749       -0.231874    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44838130     iterations=    13 aa      2.19568        0.126513       -0.786930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28055302     iterations=    12 aa     0.148901         1.06108         1.07304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27748063     iterations=    13 aa     0.856659         1.11421        -2.50150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27748063     iterations=     7 aa    -0.280733        -2.29377       -0.989603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89922703     iterations=    12 aa     -1.60787        0.447807       -0.394809    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56978427     iterations=    15 aa     -2.24870        0.727263E-01    0.883425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84132738     iterations=    10 aa    -0.184090        0.251287        0.777651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63621567     iterations=    15 aa     -1.45828        -1.21932        0.657288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28055302     iterations=     8 aa     -2.20926       -0.345479       -0.787245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27748063     iterations=    12 aa      2.15290       -0.489734        0.679409    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56978427     iterations=    10 aa      1.19467        0.441208         2.05822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93805074     iterations=    10 aa     0.936299       -0.931546        0.966633    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56978427     iterations=     9 aa     0.474261       -0.929985       -0.544681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13125653     iterations=    37 aa    -0.513830        -1.92808        0.280771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95626097     iterations=    16 aa    -0.728617E-02    0.501733E-01     2.56697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89922703     iterations=    14 aa    -0.713329        -1.89338         1.74934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84132738     iterations=     8 aa     0.303257        0.233484        -2.28842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.56117165     iterations=     8 aa    -0.546555        0.414677         2.00611    
guidesymopt> BEST orientation guidesym value     -20.56978427     for aa     -2.248696733        0.7272625654E-01    0.8834250634     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1317866     RMS=    0.7747710121E-02
guidesymcheck> mean and sd:         0.4927900144        0.4784996469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9478233042        1.9478233042       -3.0133217208
guidesymcheck> mean and sd:         0.4756415893        0.4317531821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8352171009        2.1114295618       -3.8172151779
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62793 E=    -119.826641343895     steps=   74 RMS= 0.71611E-02 Markov E=    -120.131786577646     t=     3784.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62794 E=    -119.647523920192     steps=  140 RMS= 0.76357E-02 Markov E=    -120.131786577646     t=     3785.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62795 E=    -120.118663174031     steps=   74 RMS= 0.60697E-02 Markov E=    -120.131786577646     t=     3785.0
guidesymopt> initial guidesym value for identity orientation=    -19.79951381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83545469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29906179     iterations=    10 aa      1.63556        -1.34880        0.134610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93866602     iterations=    18 aa    -0.323493        -2.02387         1.89701    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44233764     iterations=    14 aa     -1.16861        0.515261        -2.04901    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56386515     iterations=    15 aa      1.18796        0.771372         2.36314    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56386515     iterations=    21 aa     -2.11477        -1.41408         1.45371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90930709     iterations=    16 aa     -3.19792        0.349688       -0.449154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93866602     iterations=    13 aa      1.39591       -0.799554       -0.971341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44233764     iterations=    22 aa     -1.16109        0.213896        -1.64675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93421274     iterations=     8 aa      2.70871        -1.04159       -0.163591    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44233764     iterations=     6 aa      2.07004        -1.52436        -1.43240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36950863     iterations=    12 aa     0.426046        0.960162        0.585567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74483718     iterations=    11 aa      1.49685         1.29430         2.11890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90930709     iterations=    10 aa    -0.298168        0.152297         1.66489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44233764     iterations=    11 aa      1.05340         1.85212        0.380785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44233764     iterations=    11 aa    -0.451853         2.31717         1.15067    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56386515     iterations=    14 aa     -1.49187         1.45498       -0.277701E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36950863     iterations=    17 aa     -2.24355       -0.132641       -0.890829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74438202     iterations=    11 aa    -0.754351        -1.36569         1.01482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36950863     iterations=    18 aa    -0.374985        -2.14993        0.666585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44233764     iterations=    18 aa    -0.598140       -0.853748        0.410023    
guidesymopt> BEST orientation guidesym value     -20.56386515     for aa      1.187956742        0.7713723649         2.363138896     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1186632     RMS=    0.6069664635E-02
guidesymcheck> mean and sd:         0.4856447539        0.4864521788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.1807807011        2.1807807011       -3.3521103279
guidesymcheck> mean and sd:         0.4905376369        0.5204924493 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62796 E=    -119.785642178720     steps=   92 RMS= 0.72984E-02 Markov E=    -120.118663174031     t=     3785.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62797 E=    -119.985992765625     steps=   84 RMS= 0.68459E-02 Markov E=    -120.118663174031     t=     3785.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62798 E=    -120.170914230031     steps=  188 RMS= 0.70218E-02 Markov E=    -120.118663174031     t=     3785.3
guidesymopt> initial guidesym value for identity orientation=    -19.70282674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43239782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90822836     iterations=    12 aa      1.22351        -1.25914        -1.21503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94976264     iterations=     6 aa     0.197838        0.284557        0.181386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74178434     iterations=    14 aa     -1.92106        -1.79056         1.65669    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74178434     iterations=    14 aa     -2.07776        0.344825        0.774438    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74178434     iterations=    12 aa    -0.135725E-01     2.15917       -0.956800    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74178434     iterations=     8 aa      1.68071         1.96722        -1.62810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91456031     iterations=     9 aa      1.83622        0.277723        -1.70954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83459646     iterations=    11 aa    -0.282046        -1.43594       -0.345567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06877161     iterations=    10 aa     0.661937E-01    -2.37814       -0.820823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85188198     iterations=    13 aa    -0.200963         1.52350        0.431856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70128748     iterations=     7 aa     -2.11706        0.787941        -1.81050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06877161     iterations=     7 aa    -0.744132        -2.41403        -1.10256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87205490     iterations=    10 aa    -0.480337        0.800160       -0.900586E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91456031     iterations=    12 aa      2.10836       -0.616697        -2.23510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87551990     iterations=     7 aa     0.826739         1.00844        0.817984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03456684     iterations=    12 aa    -0.553017        0.973899       -0.493050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94976264     iterations=     8 aa     0.286183        0.201394       -0.511657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36486608     iterations=     9 aa     -1.16667        0.370077        -1.86256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03456684     iterations=    15 aa    -0.628769        0.918718       -0.343389    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03456684     iterations=     8 aa     -1.26076       -0.263555         1.73667    
guidesymopt> BEST orientation guidesym value     -20.74178434     for aa      1.680705633         1.967222194        -1.628096763     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1709142     RMS=    0.7021791926E-02
guidesymcheck> mean and sd:         0.4149124201        0.3707900820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5886957748        1.5886957748       -3.2911470113
guidesymcheck> mean and sd:         0.4379040312        0.4126719112 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62799 E=    -118.847829137522     steps=  120 RMS= 0.75206E-02 Markov E=    -120.170914230031     t=     3785.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62800 E=    -119.568621338031     steps=  106 RMS= 0.62071E-02 Markov E=    -120.170914230031     t=     3785.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62801 E=    -119.921317837954     steps=  131 RMS= 0.79842E-02 Markov E=    -120.170914230031     t=     3785.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62802 E=    -119.218169564687     steps=   80 RMS= 0.64561E-02 Markov E=    -120.170914230031     t=     3785.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62803 E=    -120.206434511961     steps=  139 RMS= 0.66544E-02 Markov E=    -120.170914230031     t=     3785.7
guidesymopt> initial guidesym value for identity orientation=    -19.96256744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81970784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88885502     iterations=    12 aa    -0.579464        0.127113        -2.40499    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81970784     iterations=    10 aa     -1.97819        0.617054        0.646799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29817384     iterations=    11 aa     0.350534        -1.76197        -2.11577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34809887     iterations=    10 aa     -1.17291        0.828185       -0.721356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44177640     iterations=    12 aa     0.116248         1.03691        -1.68372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22747751     iterations=     9 aa    -0.338018        -1.56425        0.752227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46736805     iterations=    13 aa    -0.712978        -1.10132         2.75148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29817384     iterations=     7 aa     -1.39501        -1.30528         1.12419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56314293     iterations=    15 aa    -0.886101        0.693031        0.252239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42566019     iterations=     8 aa      1.17164         1.77325        0.359404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16499151     iterations=    13 aa     -2.10943         1.97418       -0.841844E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18330826     iterations=    13 aa      1.82733        0.899780       -0.845917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56314293     iterations=    11 aa      2.18072        0.374244E-01     1.00350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44177640     iterations=    12 aa      2.02718       -0.980560        0.345674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18291884     iterations=    14 aa      2.56161       -0.287001        -1.20171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42566019     iterations=    16 aa      2.18473        0.165991       -0.716318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05034578     iterations=     8 aa    -0.367243        -2.07436         1.23772    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18291884     iterations=    15 aa     0.300101         2.22536        0.347780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16499151     iterations=    10 aa      3.27143       -0.883860       -0.113685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38747232     iterations=    15 aa      1.91797        0.103814        -1.78591    
guidesymopt> BEST orientation guidesym value     -20.81970784     for aa     -1.978185634        0.6170540050        0.6467988489     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2064345     RMS=    0.6654428946E-02
guidesymcheck> mean and sd:         0.4346226097        0.3471230513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4885882047        1.4885882047       -2.8995218049
guidesymcheck> mean and sd:         0.4259369444        0.3318170606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62804 E=    -119.160146030643     steps=  159 RMS= 0.76992E-02 Markov E=    -120.206434511961     t=     3785.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62805 E=    -118.673208729357     steps=  138 RMS= 0.79814E-02 Markov E=    -120.206434511961     t=     3785.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62806 E=    -119.915801014045     steps=  114 RMS= 0.79439E-02 Markov E=    -120.206434511961     t=     3785.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62807 E=    -119.066413918801     steps=   63 RMS= 0.69909E-02 Markov E=    -120.206434511961     t=     3786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62808 E=    -119.863395585851     steps=   77 RMS= 0.70766E-02 Markov E=    -120.206434511961     t=     3786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62809 E=    -120.206891391096     steps=   55 RMS= 0.70278E-02 Markov E=    -120.206434511961     t=     3786.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62810 E=    -119.682907312046     steps=  108 RMS= 0.45584E-02 Markov E=    -120.206891391096     t=     3786.1
guidesymopt> initial guidesym value for identity orientation=    -20.28480638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76710134    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12321165     iterations=     6 aa    -0.404520        -2.00616        -2.01603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58267817     iterations=     6 aa     0.934834E-01    0.223221         2.01353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45868086     iterations=    10 aa    -0.133557        0.151655       -0.291387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09439445     iterations=     7 aa     -1.19694       -0.251514       -0.491813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72542461     iterations=    14 aa     -2.68086        -1.20995        -1.41514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41317077     iterations=    12 aa     0.135066        -2.51854         1.87813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28205039     iterations=    12 aa     0.326433       -0.607478       -0.944964    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76710134     iterations=    14 aa      2.26596       -0.394520        0.666444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56196180     iterations=     7 aa      2.07062        0.641038       -0.503492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56196180     iterations=    11 aa     -1.02939         1.11095        -2.71860    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01817438     iterations=    11 aa     -2.30077       -0.196988       -0.740956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17034098     iterations=     8 aa     -1.09820         1.13545         1.68522    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06529689     iterations=    13 aa     -2.23728        0.418857E-01     1.01065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15855736     iterations=     6 aa      2.64592        -1.48597       -0.664069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56196180     iterations=    14 aa      1.28519         1.70325        0.229145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17034098     iterations=    11 aa      1.79274       -0.113062        -2.19778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41317077     iterations=     7 aa     0.529049         1.48888         1.96057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35015868     iterations=    15 aa      1.57650       -0.789858         2.58941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35015868     iterations=    10 aa     -1.27962         1.82361         1.33145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23025543     iterations=    11 aa    -0.763713        -1.50548       -0.525470    
guidesymopt> BEST orientation guidesym value     -21.06529689     for aa     -2.237284095        0.4188567955E-01     1.010648575     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6829073     RMS=    0.4558384606E-02
guidesymcheck> mean and sd:         0.4193881028        0.4170226100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9537226909        1.9537226909       -3.5124746968
      15        2.0797877704        2.0797877704       -3.4657515298
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62811 E=     -119.6827716633 steps=   39 RMS= 0.50473E-02                               t=     3786.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62812 E=     -119.3935496312 steps=   81 RMS= 0.68260E-02                               t=     3786.2
guidesymcheck> mean and sd:         0.4195786645        0.4385047241 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.5374112442        3.1971490152       -3.3630074429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62813 E=    -119.008847124084     steps=   76 RMS= 0.74647E-02 Markov E=    -119.682907312046     t=     3786.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62814 E=    -119.869498759749     steps=  125 RMS= 0.60412E-02 Markov E=    -119.682907312046     t=     3786.3
guidesymopt> initial guidesym value for identity orientation=    -20.41118257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43170914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07537951     iterations=     8 aa    -0.198697         1.44753         2.32723    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49704938     iterations=    19 aa      2.26144        0.162646       -0.755796    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67025066     iterations=    23 aa     -2.16778        0.236387        0.911279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09640331     iterations=     9 aa    -0.932390        0.394990       -0.899243    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67025066     iterations=    14 aa    -0.662796        -1.21093        -2.11595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28431734     iterations=     8 aa     0.137999        -2.41027         2.09631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27935022     iterations=    14 aa    -0.113174       -0.690833        0.374456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29744765     iterations=     8 aa    -0.562483        -1.34904       -0.892978E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37398246     iterations=    12 aa     -2.14230       -0.260646        -1.34718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89910459     iterations=    13 aa     -1.03003        -2.11789        -2.03601    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67620546     iterations=     9 aa     0.207716        0.992148         1.08899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67025066     iterations=    28 aa      1.03495       -0.453827        0.805927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49704938     iterations=    28 aa    -0.265307       -0.994559         1.03017    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67620546     iterations=    14 aa      1.04856        0.214589E-01    -1.37649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03506643     iterations=    10 aa     -1.61786       -0.446681       -0.464410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03506643     iterations=     9 aa      1.48484        -1.04953        -1.84216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37398246     iterations=     9 aa     -1.17541         1.06210         2.07600    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67620546     iterations=    17 aa     0.363915        0.916513        0.775281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22946164     iterations=     8 aa     0.737180        -1.26150        -1.90818    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67025066     iterations=    15 aa      1.28362        0.270336         1.88730    
guidesymopt> BEST orientation guidesym value     -20.67620546     for aa      1.048558893        0.2145894388E-01    -1.376494065     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8694988     RMS=    0.6041229823E-02
guidesymcheck> mean and sd:         0.4781294047        0.3812572515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.2299891756        2.2299891756       -3.5317879430
guidesymcheck> mean and sd:         0.4862326951        0.3768821832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6899839344        2.4810753187       -3.1551787045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62815 E=    -119.234141968187     steps=  107 RMS= 0.79042E-02 Markov E=    -119.869498759749     t=     3786.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62816 E=    -120.856079884853     steps=  141 RMS= 0.63875E-02 Markov E=    -119.869498759749     t=     3786.5
guidesymopt> initial guidesym value for identity orientation=    -20.19914625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27678123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07334835     iterations=     9 aa     -2.77185        0.457571E-01    0.466170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80973241     iterations=     8 aa    -0.459516        0.921922E-01    -1.36620    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54385979     iterations=    22 aa      1.42881        -1.57220       -0.970683E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27678123     iterations=    10 aa      2.51247        -1.65019        0.505481E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41716672     iterations=    15 aa    -0.802907        -1.12355       -0.335303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99751522     iterations=    23 aa     0.601004       -0.141079        -1.56374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19321727     iterations=    12 aa      1.58111        -1.33956         1.92275    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57818229     iterations=     7 aa     0.909486       -0.330874         1.04320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27678123     iterations=    10 aa    -0.141943        0.380723E-01     1.12300    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70958806     iterations=    14 aa     -1.51095         2.56431        -1.49252    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70958806     iterations=    14 aa     0.121035        -2.37130        0.939335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30005489     iterations=     8 aa     0.956826         1.30091         1.47042    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57818229     iterations=     7 aa    -0.730145       -0.973221        -2.36645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37804764     iterations=    15 aa      1.46951         1.52747        0.116619    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57818229     iterations=    18 aa     0.888099         2.29968        -1.04549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97540015     iterations=     9 aa     -1.80218        -1.13414         2.24354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55486285     iterations=    14 aa    -0.122477        -2.36605       -0.856338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54385979     iterations=    26 aa      2.28472        0.270848        0.981457    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41716672     iterations=     8 aa     -1.75062        0.284675        -2.09222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04919470     iterations=    13 aa     0.736926         1.23218        -1.10344    
guidesymopt> BEST orientation guidesym value     -20.70958806     for aa     -1.510951456         2.564306847        -1.492521214     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8560799     RMS=    0.6387534786E-02
guidesymcheck> mean and sd:         0.4201662697        0.3066947883 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.5456648574        1.5456648574       -3.6766424952
guidesymcheck> mean and sd:         0.4537498882        0.3649951231 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.9287268211        2.6068341789       -3.6916289500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62817 E=    -120.745497621309     steps=   95 RMS= 0.57399E-02 Markov E=    -120.856079884853     t=     3786.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62818 E=    -119.129510592855     steps=  106 RMS= 0.69821E-02 Markov E=    -120.856079884853     t=     3786.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62819 E=    -120.856319352821     steps=   77 RMS= 0.74039E-02 Markov E=    -120.856079884853     t=     3786.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62820 E=    -120.855466302028     steps=   63 RMS= 0.73859E-02 Markov E=    -120.856319352821     t=     3786.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62821 E=    -120.856557796856     steps=   81 RMS= 0.66919E-02 Markov E=    -120.855466302028     t=     3786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62822 E=    -120.402546543761     steps=   89 RMS= 0.60629E-02 Markov E=    -120.856557796856     t=     3786.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62823 E=    -119.769170063619     steps=  102 RMS= 0.77423E-02 Markov E=    -120.856557796856     t=     3786.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62824 E=    -119.693654732771     steps=   89 RMS= 0.67690E-02 Markov E=    -120.856557796856     t=     3786.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62825 E=    -120.094979174805     steps=   72 RMS= 0.73637E-02 Markov E=    -120.856557796856     t=     3787.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62826 E=    -119.851925154367     steps=   85 RMS= 0.53678E-02 Markov E=    -120.856557796856     t=     3787.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62827 E=    -120.140757570319     steps=   78 RMS= 0.78280E-02 Markov E=    -120.856557796856     t=     3787.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62828 E=    -119.614801577259     steps=   97 RMS= 0.69285E-02 Markov E=    -120.856557796856     t=     3787.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62829 E=    -120.684851468324     steps=  117 RMS= 0.78647E-02 Markov E=    -120.856557796856     t=     3787.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62830 E=    -120.398684095450     steps=   79 RMS= 0.67395E-02 Markov E=    -120.856557796856     t=     3787.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62831 E=    -120.452488643288     steps=   61 RMS= 0.57978E-02 Markov E=    -120.856557796856     t=     3787.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62832 E=    -120.262149939427     steps=   85 RMS= 0.76301E-02 Markov E=    -120.856557796856     t=     3787.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62833 E=    -120.855814651842     steps=   66 RMS= 0.75047E-02 Markov E=    -120.856557796856     t=     3787.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62834 E=    -120.365573239184     steps=   70 RMS= 0.75978E-02 Markov E=    -120.855814651842     t=     3787.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62835 E=    -119.636403367982     steps=  187 RMS= 0.77785E-02 Markov E=    -120.855814651842     t=     3787.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62836 E=    -120.737192675733     steps=   67 RMS= 0.75739E-02 Markov E=    -120.855814651842     t=     3787.6
guidesymopt> initial guidesym value for identity orientation=    -20.21087232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29649263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69770241     iterations=    13 aa     0.248532        0.996297         1.07628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69770241     iterations=     9 aa     -2.31756        0.191092       -0.899925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32054434     iterations=    14 aa      1.99928       -0.165777        0.779039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89501436     iterations=    11 aa     -2.40872         1.47539       -0.709895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77520893     iterations=     9 aa     0.237959E-01    -2.36127        0.102325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31210347     iterations=     9 aa     0.473922         2.12085        -1.16629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15404234     iterations=     9 aa     0.330368        -2.15855        -1.35993    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36592522     iterations=     9 aa     -1.70982         1.47242        0.201790    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13181585     iterations=     9 aa    -0.632629        -1.35513       -0.517141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36592522     iterations=     9 aa      1.57332         2.12956        -1.22410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82516315     iterations=    10 aa     0.427044        0.982520         2.42388    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69770241     iterations=    13 aa     -2.32588        0.551554        -1.04374    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69770241     iterations=    10 aa      1.03816       -0.917128        -2.60495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92951166     iterations=    20 aa     0.821018E-02    -2.66545        -1.50446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92224830     iterations=     9 aa     0.186265        0.762790        -2.38249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41561254     iterations=    18 aa    -0.142005        -2.10449       -0.981176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04877864     iterations=     8 aa     -1.85149        -2.47553       -0.534782    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69770241     iterations=    13 aa    -0.519832        -2.19022        0.670724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41561254     iterations=    16 aa      1.16084         1.18899        -2.48566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13181585     iterations=    11 aa     -1.64642         1.07513         1.59871    
guidesymopt> BEST orientation guidesym value     -20.69770241     for aa     -2.317564245        0.1910922990       -0.8999247567     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7371927     RMS=    0.7573889164E-02
guidesymcheck> mean and sd:         0.4114031465        0.3360536590 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5151628423        1.5151628423       -3.5714533546
      15        1.9923264379        1.9923264379       -3.7232550556
guidesymcheck> suggest replacing atom       15 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62837 E=     -119.1060814980 steps=   62 RMS= 0.68723E-02                               t=     3787.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62838 E=     -120.7376740252 steps=   43 RMS= 0.62817E-02                               t=     3787.6
guidesymcheck> mean and sd:         0.4123060749        0.3031054535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.5031930302        3.0183558725       -3.5750546648
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62839 E=    -119.237760260873     steps=  106 RMS= 0.73496E-02 Markov E=    -120.737192675733     t=     3787.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62840 E=    -120.589991990191     steps=   98 RMS= 0.73511E-02 Markov E=    -120.737192675733     t=     3787.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62841 E=    -118.170345451253     steps=  161 RMS= 0.76531E-02 Markov E=    -120.737192675733     t=     3787.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62842 E=    -119.905841958824     steps=   65 RMS= 0.73361E-02 Markov E=    -120.737192675733     t=     3787.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62843 E=    -120.713926553581     steps=   83 RMS= 0.47443E-02 Markov E=    -120.737192675733     t=     3787.9
guidesymopt> initial guidesym value for identity orientation=    -20.15192740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23583663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49966408     iterations=     9 aa      1.32325        -1.79900       -0.925761E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97881497     iterations=     9 aa     0.767805         3.19102       -0.370626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42422531     iterations=    17 aa     -1.09326        0.504454        0.761083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23583663     iterations=    13 aa     -1.95133         2.58260       -0.192605E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43277626     iterations=    16 aa    -0.121150       -0.952737        -1.45562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92651826     iterations=     8 aa     -1.34269         1.76572        -2.15665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97881497     iterations=     9 aa     0.278089        0.326570E-01   -0.539229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42422531     iterations=     7 aa      2.19864        0.353286         1.26041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43277626     iterations=    12 aa     0.994837         2.32247        -1.02499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43277626     iterations=    21 aa     0.101410       -0.906881        -1.01607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94437635     iterations=     5 aa      1.32254       -0.988564        0.501424    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19599100     iterations=    12 aa      2.04365        0.959463E-01    -1.95847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42422531     iterations=     8 aa     -1.12291        0.455720        0.842854    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35783883     iterations=    14 aa     -1.12453        0.739927        -2.26298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14149057     iterations=     8 aa      2.80181        0.781079        0.451841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34219504     iterations=    17 aa     -2.14627        -1.05456         1.56192    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49966408     iterations=     8 aa     0.413198         1.02837        -2.02012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35783883     iterations=    10 aa    -0.474095       -0.951395        0.749821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05363078     iterations=     9 aa     0.729556        -2.00902        -1.83810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43277626     iterations=     8 aa     -2.10188        -2.06160         1.35909    
guidesymopt> BEST orientation guidesym value     -20.49966408     for aa     0.4131982858         1.028374441        -2.020116230     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7139266     RMS=    0.4744314418E-02
guidesymcheck> mean and sd:         0.4897843497        0.3939991387 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.7560460676        1.7560460676       -3.3593744646
      49        1.7682504108        1.7682504108       -3.3039975433
guidesymcheck> suggest replacing atom       49 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62844 E=     -120.7001416365 steps=   60 RMS= 0.62872E-02                               t=     3788.0
guidesymcheck> suggest replacing atom       54 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62845 E=     -120.7025670604 steps=   64 RMS= 0.58530E-02                               t=     3788.1
guidesymcheck> mean and sd:         0.4894216731        0.4097958187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.4105703400        2.4770054751       -3.7093190920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62846 E=    -120.339514180188     steps=   64 RMS= 0.55612E-02 Markov E=    -120.713926553581     t=     3788.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62847 E=    -120.627043119084     steps=   80 RMS= 0.66727E-02 Markov E=    -120.713926553581     t=     3788.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62848 E=    -118.676869993529     steps=  135 RMS= 0.66842E-02 Markov E=    -120.713926553581     t=     3788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62849 E=    -120.096490212864     steps=   68 RMS= 0.69887E-02 Markov E=    -120.713926553581     t=     3788.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62850 E=    -120.050367172076     steps=  140 RMS= 0.74803E-02 Markov E=    -120.713926553581     t=     3788.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62851 E=    -118.961433619454     steps=  122 RMS= 0.71782E-02 Markov E=    -120.713926553581     t=     3788.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62852 E=    -119.403683946128     steps=  126 RMS= 0.71726E-02 Markov E=    -120.713926553581     t=     3788.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62853 E=    -120.377777514790     steps=  164 RMS= 0.59036E-02 Markov E=    -120.713926553581     t=     3788.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62854 E=    -119.969224588842     steps=   77 RMS= 0.78933E-02 Markov E=    -120.713926553581     t=     3788.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62855 E=    -120.816075217301     steps=   75 RMS= 0.62420E-02 Markov E=    -120.713926553581     t=     3788.6
guidesymopt> initial guidesym value for identity orientation=    -20.19258228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23989388    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54002469     iterations=    12 aa     0.940286E-01     2.35612       -0.749107    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23989388     iterations=    11 aa      3.09916       -0.322700        0.873331E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83377900     iterations=    13 aa     0.910024        -3.34344       -0.519102    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95139333     iterations=     7 aa     -1.26995       -0.859742        0.797918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98353574     iterations=    10 aa    -0.321355        0.565004       -0.942656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05978579     iterations=     6 aa     -1.21358       -0.660606        -1.51708    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55610448     iterations=    14 aa     0.970570       -0.928030        -2.73878    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55683022     iterations=    14 aa     0.865771        0.879124E-01    -1.23210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99086472     iterations=    11 aa     0.300167        -1.04474        0.164977    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34566602     iterations=     6 aa    -0.564521         1.77976         1.05191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54002469     iterations=    21 aa     0.230436         2.36645       -0.803549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54002469     iterations=    14 aa     0.621815       -0.651840        0.156213    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55683022     iterations=    13 aa     0.600086        0.547336       -0.307483E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91677695     iterations=    15 aa      2.17914        -1.79632        0.778464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30929289     iterations=    12 aa     0.579804        -1.20858         2.31990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17811927     iterations=    24 aa     0.491475        -1.79174        -2.04901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90752684     iterations=    12 aa      1.44319       -0.831534        0.588711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22554413     iterations=    12 aa      1.65855        0.691854        -1.43647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34566602     iterations=     9 aa    -0.693087         1.76107         1.14402    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.59625081     iterations=    20 aa     0.779525         3.25960         1.42156    
guidesymopt> BEST orientation guidesym value     -20.59625081     for aa     0.7795251492         3.259598327         1.421556195     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8160752     RMS=    0.6242041584E-02
guidesymcheck> mean and sd:         0.4789405944        0.3952806012 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1357869051        2.1357869051       -3.7295620899
guidesymcheck> mean and sd:         0.4710531344        0.3785768497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7005006978        1.7985943091       -3.7766241280
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62856 E=    -120.213876055842     steps=   68 RMS= 0.57914E-02 Markov E=    -120.816075217301     t=     3788.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62857 E=    -120.727376767653     steps=   97 RMS= 0.73059E-02 Markov E=    -120.816075217301     t=     3788.8
guidesymopt> initial guidesym value for identity orientation=    -20.04022716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67667612    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73244713     iterations=     8 aa    -0.570589E-01    -2.33376        0.914328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14415446     iterations=    17 aa      1.17407         1.03000        0.942727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67667612     iterations=    10 aa      1.97391       -0.737082        0.532256    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73244713     iterations=     8 aa      1.63552        -2.18177         1.43394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07781335     iterations=     8 aa     -2.74972        0.581457       -0.454028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96199128     iterations=    11 aa    -0.140128         2.98628       -0.418151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52367154     iterations=    14 aa     0.956546         2.34702        -1.09275    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05333070     iterations=    10 aa    -0.293713         1.51429        -2.01990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14086658     iterations=     6 aa      2.93768       -0.770054        0.191009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05304130     iterations=     8 aa      2.05280       -0.399844       -0.188721    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73244713     iterations=    16 aa    -0.911253        -2.01912        0.495494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50460761     iterations=    13 aa      1.01736         2.43220       -0.908944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03369565     iterations=    16 aa      1.85665       -0.830413         1.44098    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73244713     iterations=    10 aa     0.220260         1.01275         1.18724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24209054     iterations=    17 aa      2.13181       -0.446825        -1.86787    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14415446     iterations=    11 aa     0.687736E-02    -2.19262         2.00060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93699575     iterations=     9 aa     -1.55485       -0.161511        0.834902    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67667612     iterations=    10 aa     -1.22926       -0.210521         1.71068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24209054     iterations=    14 aa      1.18019         1.26227       -0.501904    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95269508     iterations=    10 aa     -1.77918       -0.808791         2.03030    
guidesymopt> BEST orientation guidesym value     -20.73244713     for aa      1.635519066        -2.181765032         1.433936870     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7273768     RMS=    0.7305885956E-02
guidesymcheck> mean and sd:         0.4312052772        0.3277392988 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.7641487387        1.7641487387       -3.6593500417
guidesymcheck> mean and sd:         0.4842294214        0.4088225892 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8379630785        3.6021118172       -3.6593500417
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62858 E=    -120.042697032327     steps=  110 RMS= 0.60588E-02 Markov E=    -120.727376767653     t=     3788.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62859 E=    -119.605978443772     steps=   92 RMS= 0.64100E-02 Markov E=    -120.727376767653     t=     3788.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62860 E=    -118.919268292841     steps=  161 RMS= 0.58830E-02 Markov E=    -120.727376767653     t=     3789.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62861 E=    -120.682640764816     steps=   76 RMS= 0.69631E-02 Markov E=    -120.727376767653     t=     3789.0
guidesymopt> initial guidesym value for identity orientation=    -20.12436042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19519561    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39823842     iterations=     9 aa     -2.22826         1.02364        0.579937    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69985535     iterations=    12 aa    -0.252270        -2.28584        0.837696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04715268     iterations=    19 aa     0.527211        -1.06882         2.37692    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92969783     iterations=    10 aa    -0.237642         1.94514         1.78056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20986102     iterations=    13 aa    -0.585382E-01     2.35436         1.24869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20986102     iterations=     7 aa    -0.256533        -1.17864         1.52283    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69985535     iterations=     7 aa     -1.60132        -1.46040        0.417561E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20586975     iterations=    10 aa     0.356041       -0.909260       -0.594089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04925564     iterations=    10 aa     -1.81638         2.04964         1.46557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39823842     iterations=    16 aa    -0.308982       -0.819304        -1.66061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63225815     iterations=    19 aa     -1.08008       -0.839205E-01     1.69599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04297865     iterations=     8 aa      1.14957        -1.09236         1.13108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04479093     iterations=    18 aa    -0.876959        -1.19938         1.89432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04297865     iterations=    18 aa     0.837101         1.53309       -0.903025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05125615     iterations=    12 aa      1.42380       -0.507441       -0.474944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39823842     iterations=    10 aa      1.02006        0.445046         2.72445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26292411     iterations=     8 aa      1.12829       -0.245069         1.06682    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69985535     iterations=    13 aa      1.09400       -0.385159        -1.88914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04715268     iterations=    14 aa    -0.820760       -0.396524       -0.515396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39823842     iterations=    10 aa    -0.631779         2.29795       -0.239753    
guidesymopt> BEST orientation guidesym value     -20.69985535     for aa     -1.601323428        -1.460400498        0.4175607570E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6826408     RMS=    0.6963088106E-02
guidesymcheck> mean and sd:         0.4552430626        0.3674291574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2144235195        2.2144235195       -3.9910702779
guidesymcheck> mean and sd:         0.4669932352        0.3686330804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7275570869        2.7387474381       -3.6292267039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62862 E=    -120.815957704539     steps=   64 RMS= 0.59883E-02 Markov E=    -120.682640764816     t=     3789.1
guidesymopt> initial guidesym value for identity orientation=    -20.13172203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16688826    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86691022     iterations=    10 aa     -2.49961       -0.653819        -1.38541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57717353     iterations=    10 aa     -1.23485       -0.415232         1.93645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29292562     iterations=     8 aa     -1.06045       -0.192118       -0.638581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15448679     iterations=    13 aa    -0.237721        -1.53444        0.132494    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76065340     iterations=    15 aa      1.09200       -0.366934        -1.89601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11085190     iterations=    10 aa     -1.54872        0.794754       -0.736267    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41397461     iterations=    12 aa    -0.223715         2.13787       -0.752879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95314950     iterations=    10 aa    -0.355575         1.33287        0.250552    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76065340     iterations=    18 aa     0.509971        0.838319        0.560564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95314950     iterations=    14 aa    -0.939210        -1.60733       -0.912708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16688826     iterations=    18 aa      2.60573        -1.72173        0.576447E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08332499     iterations=    12 aa     0.404653         2.00455         1.79706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56675826     iterations=    21 aa      2.38633        0.897357         1.19805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42976219     iterations=    10 aa     0.946144        0.676875E-01     2.10458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13974549     iterations=    10 aa    -0.884929         1.68787       -0.571772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13974549     iterations=    10 aa     0.155067        -1.39152        -1.33953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15448679     iterations=    12 aa     0.128812        -1.56791        0.503801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18971790     iterations=    15 aa    -0.862762        -1.31153         2.04383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38324274     iterations=    12 aa    -0.329005E-02     2.30302       -0.767799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29292562     iterations=    11 aa    -0.297067         2.39469         1.29292    
guidesymopt> BEST orientation guidesym value     -20.76065340     for aa     0.5099713196        0.8383188217        0.5605636656     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8159577     RMS=    0.5988289512E-02
guidesymcheck> mean and sd:         0.4451027357        0.3712099880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8526373713        1.8526373713       -3.6525805948
guidesymcheck> mean and sd:         0.4272007840        0.3326441615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7064985795        3.5591359508       -3.6525805948
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62863 E=    -119.787112018026     steps=   82 RMS= 0.53568E-02 Markov E=    -120.815957704539     t=     3789.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62864 E=    -118.730419037513     steps=  105 RMS= 0.69447E-02 Markov E=    -120.815957704539     t=     3789.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62865 E=    -120.811689869191     steps=   54 RMS= 0.79889E-02 Markov E=    -120.815957704539     t=     3789.3
guidesymopt> initial guidesym value for identity orientation=    -20.18037217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20571995    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40479290     iterations=     9 aa    -0.876418         1.88128       -0.374729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96543185     iterations=     9 aa     0.397294E-01     2.08235       -0.270520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25807102     iterations=    11 aa     -2.25733        -1.68357        0.116165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28131854     iterations=     7 aa    -0.982485       -0.410035       -0.217433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26034094     iterations=    13 aa      2.31336       -0.400773E-01   -0.769486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07245963     iterations=    21 aa      1.37444         1.21149        -1.31782    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57216811     iterations=     6 aa      1.05532        -1.81246       -0.325833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96543185     iterations=    10 aa     0.832768       -0.772542         1.11519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14494560     iterations=    12 aa     0.641852         1.16684       -0.380065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39801295     iterations=    12 aa     -2.36573        -1.12184         1.22577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92588193     iterations=     7 aa      1.52461         2.07004        0.352353    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76388156     iterations=    11 aa    -0.619316         1.14402         2.41198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28131854     iterations=     8 aa    -0.650340       -0.876071        0.751564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20571995     iterations=    13 aa     0.300422E-01    0.140230E-01    -1.37680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40479290     iterations=    11 aa      1.26439        0.299526         1.87958    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76388156     iterations=    18 aa     -2.29812        0.832907        -1.12737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91508023     iterations=     7 aa     -1.31493         1.72798       -0.684397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25807102     iterations=     8 aa     0.346149       -0.465922E-01    -1.04378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13519007     iterations=     7 aa      2.13790        -1.27210       -0.914870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05785050     iterations=     7 aa      1.97683        0.817854        -1.26877    
guidesymopt> BEST orientation guidesym value     -20.76388156     for aa     -2.298121413        0.8329073399        -1.127371846     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8116899     RMS=    0.7988919056E-02
guidesymcheck> mean and sd:         0.4356807785        0.3910423478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.6392672357        2.6392672357       -3.9845210569
guidesymcheck> mean and sd:         0.4375137658        0.3574404825 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9398941069        2.8541813324       -3.6547647556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62866 E=    -119.366492344954     steps=  125 RMS= 0.67861E-02 Markov E=    -120.811689869191     t=     3789.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62867 E=    -119.642445231949     steps=  130 RMS= 0.69272E-02 Markov E=    -120.811689869191     t=     3789.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62868 E=    -120.816338655316     steps=   84 RMS= 0.56679E-02 Markov E=    -120.811689869191     t=     3789.5
guidesymopt> initial guidesym value for identity orientation=    -20.15598117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18633321    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13551651     iterations=     9 aa     0.752880         1.10843       -0.540092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03540404     iterations=    12 aa    -0.864220         2.15780        -1.61415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98919782     iterations=     8 aa     -1.86855       -0.263211E-01     2.30538    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.18633321     iterations=    11 aa     -1.18068         2.93807       -0.375276E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86422147     iterations=     9 aa     0.193785        -2.50412        0.148606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95246916     iterations=     8 aa    -0.324432         2.04689       -0.267081E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97012413     iterations=    14 aa      1.95616        -1.22602        -1.88547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13551651     iterations=     9 aa      1.78286        -1.28615         1.60511    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.43738117     iterations=    13 aa      2.46568         1.52510        -1.15997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05473163     iterations=    12 aa     -2.04748       -0.232678        -2.21279    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22693521     iterations=    10 aa    -0.817168        -1.51452        -2.31680    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56799645     iterations=     8 aa    -0.557729        0.792709       -0.357023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06248629     iterations=     7 aa      2.85484       -0.179749E-01    0.383074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80846464     iterations=    11 aa      1.63697         2.19453       -0.214818    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75578292     iterations=    17 aa    -0.547123        -2.19142        0.676463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95716482     iterations=     8 aa     -1.28827       -0.822617        0.139325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23582893     iterations=    12 aa    -0.990721        0.868248        -2.54657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14097978     iterations=     8 aa      1.42777        0.297980        0.296323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05473163     iterations=    22 aa    -0.371013        -1.46674       -0.451124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06248629     iterations=     7 aa    -0.335190        0.176564        0.619161    
guidesymopt> BEST orientation guidesym value     -20.75578292     for aa    -0.5471228278        -2.191419078        0.6764631824     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8163387     RMS=    0.5667896303E-02
guidesymcheck> mean and sd:         0.4348332857        0.3822678332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.5440188157        2.5440188157       -3.9813660680
guidesymcheck> mean and sd:         0.4377311902        0.3559864745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8692924957        2.8269715714       -3.6527397092
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62869 E=    -120.815201599420     steps=   78 RMS= 0.75978E-02 Markov E=    -120.816338655316     t=     3789.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62870 E=    -120.815966099598     steps=   84 RMS= 0.65498E-02 Markov E=    -120.815201599420     t=     3789.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62871 E=    -118.952759284330     steps=   69 RMS= 0.60372E-02 Markov E=    -120.815966099598     t=     3789.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62872 E=    -120.818981168409     steps=   82 RMS= 0.76113E-02 Markov E=    -120.815966099598     t=     3789.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62873 E=    -120.551588595012     steps=  116 RMS= 0.72776E-02 Markov E=    -120.818981168409     t=     3789.8
guidesymopt> initial guidesym value for identity orientation=    -20.22891109    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28961410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67590759     iterations=     9 aa     0.494880        -2.16820       -0.727219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31235813     iterations=    12 aa     0.538240        -1.70548        -2.05525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93865669     iterations=    12 aa     0.553436        0.798761        0.475994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51653067     iterations=    12 aa     -2.53854        -1.30061         1.24809    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67590759     iterations=    19 aa      1.67592        -1.31765        0.558236E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40001582     iterations=    19 aa      2.14498       -0.513910E-01   -0.626795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33548159     iterations=     9 aa      2.69051       -0.534098        0.254979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67590759     iterations=    18 aa     0.269867        -2.24171       -0.839396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33654605     iterations=    11 aa    -0.899448         1.53309       -0.381205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57586310     iterations=    13 aa    -0.734987        0.865020        0.271860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35140968     iterations=     8 aa    -0.812795        -1.41925         2.18193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56318720     iterations=    12 aa      2.95608         1.13206        -1.36516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11623739     iterations=    13 aa    -0.447121        0.925841        0.907383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08757009     iterations=     5 aa      1.53943         2.08207        0.307959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40207210     iterations=    11 aa    -0.997486         1.18180        -2.74081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33654605     iterations=     9 aa     -1.23707         1.25452       -0.219642E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24352852     iterations=    10 aa      1.99067       -0.744290         1.45212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40207210     iterations=    10 aa     -1.08035        0.923172        -2.48654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40001582     iterations=     9 aa     0.753747         2.07226        0.854509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35140968     iterations=    12 aa      1.30922         1.83972         1.53455    
guidesymopt> BEST orientation guidesym value     -20.93865669     for aa     0.5534360030        0.7987614675        0.4759943733     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5515886     RMS=    0.7277645206E-02
guidesymcheck> mean and sd:         0.4731525648        0.4324925156 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.7795885881        1.7795885881       -3.1863429806
       6        1.8310519940        1.8310519940       -3.9548143292
guidesymcheck> suggest replacing atom        6 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62874 E=     -119.4690004394 steps=   82 RMS= 0.68491E-02                               t=     3789.9
guidesymcheck> suggest replacing atom        8 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62875 E=     -119.4976842788 steps=   82 RMS= 0.65586E-02                               t=     3789.9
guidesymcheck> mean and sd:         0.4360472187        0.3564131692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6840630457        2.9020699149       -2.9105796973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62876 E=    -119.278784154457     steps=   97 RMS= 0.67721E-02 Markov E=    -120.551588595012     t=     3790.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62877 E=    -120.075957460520     steps=   89 RMS= 0.68154E-02 Markov E=    -120.551588595012     t=     3790.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62878 E=    -120.552382584370     steps=   70 RMS= 0.63103E-02 Markov E=    -120.551588595012     t=     3790.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62879 E=    -120.351385294056     steps=   88 RMS= 0.63219E-02 Markov E=    -120.552382584370     t=     3790.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62880 E=    -119.737298050642     steps=   79 RMS= 0.77330E-02 Markov E=    -120.552382584370     t=     3790.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62881 E=    -120.613252146973     steps=   83 RMS= 0.79537E-02 Markov E=    -120.552382584370     t=     3790.2
guidesymopt> initial guidesym value for identity orientation=    -20.13450507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17370992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06911777     iterations=    10 aa     0.286365       -0.249483        -1.20926    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51778670     iterations=    14 aa    -0.780422        0.834789        0.273117    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67626636     iterations=    12 aa      1.05870         1.10088         2.87303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14503924     iterations=     7 aa      3.05771        0.408185       -0.500728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09347357     iterations=     8 aa     0.657902E-01    0.880816        -2.88969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42343644     iterations=    15 aa    -0.222620         2.32876         1.09608    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50796447     iterations=    12 aa     0.569291        -2.11306       -0.680267    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53868887     iterations=    15 aa     -1.10009        0.302582        -1.35105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24377577     iterations=     8 aa     0.102112         1.29503        0.324571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23992677     iterations=    11 aa     0.157914         1.93475         2.08454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28134629     iterations=    12 aa      1.64076        0.245344        0.355978E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20929378     iterations=     8 aa    -0.378862         1.99775       -0.177421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23992677     iterations=     8 aa    -0.340402        -2.05019         1.82209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11230354     iterations=     9 aa     0.844426       -0.903040        -1.28890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20929378     iterations=    11 aa      2.33648         1.08533        -1.59316    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08025187     iterations=    10 aa     -2.59295        -1.01742        0.394879E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74192724     iterations=    11 aa     -2.15971       -0.538310       -0.531672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06710571     iterations=    12 aa      1.56397        0.985983E-01   -0.875292    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67626636     iterations=    16 aa     -2.10739        -1.74169         1.44862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19082244     iterations=    10 aa      1.06944        -1.73380         1.76145    
guidesymopt> BEST orientation guidesym value     -20.74192724     for aa     -2.159705059       -0.5383104834       -0.5316718382     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6132521     RMS=    0.7953711609E-02
guidesymcheck> mean and sd:         0.4554738581        0.3645371666 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.6373711920        1.6373711920       -3.1600864834
guidesymcheck> mean and sd:         0.5031725929        0.4503051582 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62882 E=    -118.168179183915     steps=  158 RMS= 0.68057E-02 Markov E=    -120.613252146973     t=     3790.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62883 E=    -119.499803511518     steps=  108 RMS= 0.78947E-02 Markov E=    -120.613252146973     t=     3790.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62884 E=    -120.458582529135     steps=   77 RMS= 0.56263E-02 Markov E=    -120.613252146973     t=     3790.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62885 E=    -120.225108339328     steps=  173 RMS= 0.70046E-02 Markov E=    -120.613252146973     t=     3790.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62886 E=    -119.802676147747     steps=  121 RMS= 0.69151E-02 Markov E=    -120.613252146973     t=     3790.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62887 E=    -119.265132413574     steps=   72 RMS= 0.62724E-02 Markov E=    -120.613252146973     t=     3790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62888 E=    -119.170446413746     steps=  127 RMS= 0.62418E-02 Markov E=    -120.613252146973     t=     3790.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62889 E=    -119.898957661758     steps=  138 RMS= 0.76208E-02 Markov E=    -120.613252146973     t=     3790.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62890 E=    -119.768256259352     steps=   71 RMS= 0.70667E-02 Markov E=    -120.613252146973     t=     3790.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62891 E=    -119.426711428771     steps=  107 RMS= 0.58123E-02 Markov E=    -120.613252146973     t=     3790.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62892 E=    -120.224306724430     steps=   75 RMS= 0.60740E-02 Markov E=    -120.613252146973     t=     3791.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62893 E=    -120.644360556533     steps=  125 RMS= 0.56484E-02 Markov E=    -120.613252146973     t=     3791.0
guidesymopt> initial guidesym value for identity orientation=    -19.87209159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37124405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02009771     iterations=    14 aa      1.68854        -2.16087       -0.192054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00679832     iterations=    15 aa     -1.22115        0.248800         1.35996    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49044384     iterations=     9 aa     0.892206       -0.209426         1.47075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74292007     iterations=    15 aa     0.123836        -1.24491        0.337268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09993036     iterations=    12 aa    -0.480638       -0.894311        0.875260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74725325     iterations=    10 aa      2.25145       -0.421908       -0.618745E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97570516     iterations=     8 aa      1.15148         1.87497       -0.533628E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94923543     iterations=    16 aa     -2.18439       -0.255457        -1.55156    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50695970     iterations=    12 aa     -1.04218         1.99498       -0.227501    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50695970     iterations=    19 aa      1.04449        0.969452E-01     1.79143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49044384     iterations=    15 aa     -1.32321         1.89666        0.546640E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97570516     iterations=    16 aa    -0.461303       -0.821073       -0.162617E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37124405     iterations=     9 aa      1.08092       -0.356973        -1.89514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05438633     iterations=    11 aa     -1.34603       -0.289466         1.42361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37124405     iterations=    11 aa     -1.36435        -1.71609        0.200317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88860299     iterations=     8 aa     0.176998        -2.36402        -1.57483    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09993036     iterations=     8 aa      2.25826       -0.137621       -0.740471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85297170     iterations=    11 aa     0.245944        0.421004         2.31901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07625811     iterations=    14 aa     -1.16106        -1.67884         1.32920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49044384     iterations=    10 aa     0.954539       -0.741744E-01     1.75299    
guidesymopt> BEST orientation guidesym value     -20.50695970     for aa     -1.042175268         1.994981024       -0.2275008903     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6443606     RMS=    0.5648435265E-02
guidesymcheck> mean and sd:         0.5015413188        0.4852614375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.1018288913        3.1018288913       -3.5331006937
guidesymcheck> mean and sd:         0.4545200310        0.3691479616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6747249623        1.7013719288       -3.6093227573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62894 E=    -119.843620584967     steps=   83 RMS= 0.75088E-02 Markov E=    -120.644360556533     t=     3791.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62895 E=    -120.502846997438     steps=  105 RMS= 0.65839E-02 Markov E=    -120.644360556533     t=     3791.2
guidesymopt> initial guidesym value for identity orientation=    -19.89677226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96450012    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57374424     iterations=    11 aa     0.575255         2.33343       -0.920004    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13346315     iterations=    12 aa    -0.918782       -0.268384       -0.752107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01981130     iterations=    21 aa      1.09608        -1.53142        -1.53145    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98213546     iterations=    10 aa     -2.22640       -0.221830       -0.640890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01981130     iterations=     7 aa     -1.46999       -0.387214        0.272897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05558141     iterations=    11 aa     0.444069         2.32406        0.471993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.54431605     iterations=     8 aa      2.13950        0.837483E-01     1.94515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98839372     iterations=     6 aa      1.47885         1.33854         1.47244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05558141     iterations=    23 aa    -0.743087       -0.405477       -0.769458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99539518     iterations=     6 aa    -0.548724        -2.69903        -1.40215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80879708     iterations=    10 aa    -0.232577       -0.261045       -0.681099E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41793022     iterations=    15 aa      2.30507       -0.130340        0.937679    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12250139     iterations=     8 aa      1.42721        -2.31553        -1.42676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12250139     iterations=    14 aa    -0.552340       -0.845185        0.945209    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86184878     iterations=    11 aa     0.733562         1.19345       -0.473392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84788328     iterations=     7 aa     -1.77709       -0.160133        0.615750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64534971     iterations=    12 aa     0.461599       -0.595289        -1.60632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12250139     iterations=    11 aa      1.12704         1.94376        0.636093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41793022     iterations=    10 aa      2.34991        0.999532         1.34092    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.57374424     iterations=    13 aa    -0.491198        -1.00348        -2.01385    
guidesymopt> BEST orientation guidesym value     -20.57374424     for aa     0.5752553566         2.333434228       -0.9200035619     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5028470     RMS=    0.6583879322E-02
guidesymcheck> mean and sd:         0.4339948218        0.3250906514 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4683588776        1.4683588776       -3.7258024269
guidesymcheck> mean and sd:         0.4356184302        0.3222042958 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.5595446303        1.9065049614       -3.2498055383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62896 E=    -119.762947783230     steps=   89 RMS= 0.75731E-02 Markov E=    -120.502846997438     t=     3791.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62897 E=    -119.006274320674     steps=   93 RMS= 0.77258E-02 Markov E=    -120.502846997438     t=     3791.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62898 E=    -119.936263251335     steps=  101 RMS= 0.77191E-02 Markov E=    -120.502846997438     t=     3791.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62899 E=    -119.976180413824     steps=   61 RMS= 0.49996E-02 Markov E=    -120.502846997438     t=     3791.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62900 E=    -120.745034523916     steps=  108 RMS= 0.67439E-02 Markov E=    -120.502846997438     t=     3791.5
guidesymopt> initial guidesym value for identity orientation=    -19.88379434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34669481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80701306     iterations=    25 aa      2.30612        -2.07204       -0.478864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92926917     iterations=     8 aa    -0.185913        -1.73137         2.14706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04280446     iterations=    11 aa    -0.103148         1.03236       -0.950397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01653484     iterations=     5 aa      1.56644        0.411257        0.312055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94006557     iterations=    14 aa     -1.95266        -1.01685       -0.340440    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01653484     iterations=    10 aa      1.08966        -1.48580        -1.48301    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83451235     iterations=    13 aa     0.282709       -0.548979         2.67522    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71036711     iterations=     7 aa     -1.23115        -1.57095       -0.606545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83240609     iterations=    20 aa    -0.530117        0.635385         3.39233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71036711     iterations=    17 aa    -0.723964         1.09564         1.36462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93216554     iterations=    11 aa     -2.16610         1.14621        -1.24619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04280446     iterations=     8 aa      1.31755        0.822016        -2.85583    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34669481     iterations=    12 aa      1.82768         1.13584        0.567546E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92926917     iterations=    15 aa    -0.626137E-01     2.05012        -2.59030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81444404     iterations=     9 aa     0.326816        -1.10212         1.00981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76864574     iterations=    14 aa      1.12218        0.586242        0.925028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72164128     iterations=     6 aa    -0.371862         1.31198        0.694368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94006557     iterations=    11 aa     0.262300        -2.35485        0.967099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83240609     iterations=     9 aa     -2.35491        -1.25962       -0.153972E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93216554     iterations=    15 aa     -1.59339         2.30820        -1.55378    
guidesymopt> BEST orientation guidesym value     -20.34669481     for aa      2.223823763       -0.4068558990       -0.7753328395     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7450345     RMS=    0.6743855715E-02
guidesymcheck> mean and sd:         0.4775623439        0.3937576992 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6638329192        1.6638329192       -3.6388101539
      15        1.6642489473        1.6642489473       -3.9375421567
guidesymcheck> suggest replacing atom       15 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62901 E=     -120.2876907487 steps=   79 RMS= 0.71774E-02                               t=     3791.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62902 E=     -120.9475556217 steps=  125 RMS= 0.79338E-02                               t=     3791.6
guidesymcheck> mean and sd:         0.4978729303        0.4453823147 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.7450345     to     -120.9475556    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62903 E=    -121.146233622833     steps=   85 RMS= 0.61434E-02 Markov E=    -120.947555621688     t=     3791.7
guidesymopt> initial guidesym value for identity orientation=    -19.86630803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93403078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43611445     iterations=    22 aa    -0.449911         2.18704       -0.468214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93403078     iterations=    12 aa     0.376179E-01    0.670372E-01   -0.760054E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43611445     iterations=    12 aa     0.318745       -0.906539       -0.526981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80779831     iterations=    10 aa    -0.964949        0.494460        0.334074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75708059     iterations=     9 aa    -0.276918        0.913698E-01   -0.257605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80779831     iterations=     9 aa      1.66285        -1.22133        0.314731E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71586465     iterations=     7 aa     -1.75703       -0.478006        -1.47402    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43611445     iterations=    14 aa     -2.40251        -1.13096         1.34059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03271527     iterations=    13 aa     0.190155         1.04237        -1.42934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79912916     iterations=    10 aa      1.56653        -1.16365        0.171500E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93403078     iterations=    10 aa      2.28961        -2.11760        0.115458    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.43611445     iterations=    13 aa     -2.45283       -0.651630         1.21784    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43611445     iterations=    12 aa    -0.678868        -1.00039        -2.21090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83753150     iterations=    14 aa     -2.15056        0.322061        -1.05159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71110477     iterations=    11 aa     -1.18517       -0.470074        -1.51119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83102273     iterations=    15 aa     0.590323E-01    -2.44163        0.996945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83660876     iterations=     8 aa     0.685227E-01    -2.34179         2.01111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.48656130     iterations=     7 aa    -0.196038        -2.08431        0.121732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68693353     iterations=     7 aa    -0.484505        0.151098        -1.97180    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57298635     iterations=    11 aa     0.574982       -0.431039        -2.05395    
guidesymopt> BEST orientation guidesym value     -20.43611445     for aa    -0.4499109629         2.187038919       -0.4682141104     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1462336     RMS=    0.6143395411E-02
guidesymcheck> mean and sd:         0.4399932677        0.3685353736 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.5680593208        1.5680593208       -2.9956177291
       3        2.0370001751        2.0370001751       -3.3124239672
guidesymcheck> suggest replacing atom        3 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62904 E=     -121.0068354486 steps=   96 RMS= 0.56702E-02                               t=     3791.8
guidesymcheck> suggest replacing atom       45 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62905 E=     -120.4341194178 steps=   68 RMS= 0.77628E-02                               t=     3791.8
guidesymcheck> mean and sd:         0.4131688497        0.3322809903 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9045342545        2.3492827533       -3.7136563549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62906 E=    -120.445777702253     steps=   78 RMS= 0.50276E-02 Markov E=    -121.146233622833     t=     3791.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62907 E=    -121.137536448148     steps=   61 RMS= 0.78826E-02 Markov E=    -121.146233622833     t=     3791.9
guidesymopt> initial guidesym value for identity orientation=    -19.95056539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01446110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68258389     iterations=     6 aa     -1.38657         1.05350       -0.277583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83345764     iterations=    12 aa      1.85091       -0.933924        0.247602    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74122029     iterations=    19 aa     0.159656         1.54570        0.324582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80089097     iterations=     8 aa    -0.141154       -0.362945         2.70047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72618698     iterations=    11 aa     0.377982        0.862803         1.66777    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46934398     iterations=    12 aa     -2.25732        -1.61170         1.44042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84873331     iterations=     8 aa     -1.10378        -1.98473        0.459225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01446110     iterations=    12 aa      2.70412        -1.53725        0.979376E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04715786     iterations=    15 aa    -0.762876        0.930864        -2.50417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86202685     iterations=    10 aa    -0.343562         1.42485         1.97963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69657231     iterations=    11 aa     -1.69704        0.484362        -2.31116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03492303     iterations=    10 aa     -1.20167       -0.493925         2.44143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83345764     iterations=    14 aa     0.394266         1.29491        -2.10851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62445490     iterations=    12 aa      1.52808       -0.854647         1.67442    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46934398     iterations=    12 aa    -0.890478         2.00557       -0.248516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84873331     iterations=    12 aa     0.907397       -0.888788        -2.56034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86202685     iterations=     8 aa    -0.290435         1.41797         1.92411    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46934398     iterations=     9 aa     0.972349         2.23896        -1.09811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03492303     iterations=     7 aa      2.38385         1.25863         1.39286    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46934398     iterations=    13 aa    -0.158241         2.25131       -0.630093    
guidesymopt> BEST orientation guidesym value     -20.46934398     for aa    -0.1582411198         2.251314756       -0.6300931033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1375364     RMS=    0.7882643366E-02
guidesymcheck> mean and sd:         0.4404691617        0.3762206110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.1807790866        2.1807790866       -3.2885626715
guidesymcheck> mean and sd:         0.4129159372        0.3215188723 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7122875552        2.1826243983       -3.6928758266
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62908 E=    -121.139965355738     steps=   59 RMS= 0.56917E-02 Markov E=    -121.137536448148     t=     3791.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62909 E=    -121.234626676286     steps=   84 RMS= 0.58541E-02 Markov E=    -121.139965355738     t=     3792.0
guidesymopt> initial guidesym value for identity orientation=    -19.85183453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16291715    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63395223     iterations=    14 aa     0.510539       -0.771354       -0.832001E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99029941     iterations=     8 aa     0.137198       -0.382461E-01    -2.06189    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63395223     iterations=    13 aa      1.13986        0.381286         2.29910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16291715     iterations=    15 aa     0.229862         1.18220        -1.92284    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63395223     iterations=     8 aa    -0.126513        -1.00464        -1.39199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05088707     iterations=    11 aa     -2.17709       -0.662189       -0.344120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90347993     iterations=     8 aa     -1.68877        0.871615         2.14619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65693192     iterations=     9 aa    -0.220511E-01     1.68193        -2.18554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05088707     iterations=    14 aa    -0.780051         1.10128         2.83292    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90347993     iterations=     9 aa     -1.60627        0.938210         2.07765    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.63395223     iterations=    13 aa     0.419195       -0.828474       -0.298823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90709852     iterations=     9 aa    -0.277047        -2.11400        0.920326    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23482558     iterations=    12 aa     0.401340        -1.20325         2.53214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85050737     iterations=    11 aa     0.225647        0.303878         2.42513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99029941     iterations=     8 aa      2.42740        -2.00789        0.185492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74922561     iterations=    10 aa     0.871747E-01    -1.47411         1.23070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90347993     iterations=    14 aa    -0.872375        -1.48398       -0.352941    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63395223     iterations=    11 aa     0.650990         2.31481       -0.941487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90347993     iterations=    10 aa    -0.119558        -1.71584        0.332954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05088707     iterations=     7 aa     -2.24042       -0.473054       -0.435028    
guidesymopt> BEST orientation guidesym value     -20.63395223     for aa    -0.1265129977        -1.004644635        -1.391992747     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2346267     RMS=    0.5854139786E-02
guidesymcheck> mean and sd:         0.4160162665        0.3392427284 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8666144798        1.8666144798       -3.7314645739
guidesymcheck> mean and sd:         0.4747189168        0.4831040987 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        2.0267330408        2.7198744126       -3.3789236988
      54        2.5710242712        3.1071525854       -3.5271943516
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62910 E=     -119.3341560526 steps=   54 RMS= 0.58891E-02                               t=     3792.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62911 E=     -120.9190657627 steps=   51 RMS= 0.69642E-02                               t=     3792.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62912 E=    -120.639657267632     steps=   62 RMS= 0.50765E-02 Markov E=    -121.234626676286     t=     3792.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62913 E=    -121.198102778619     steps=   92 RMS= 0.76839E-02 Markov E=    -121.234626676286     t=     3792.2
guidesymopt> initial guidesym value for identity orientation=    -19.77783731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21896597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82915351     iterations=    13 aa      1.66031        0.317887        -1.76044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26553264     iterations=    12 aa    -0.702483       -0.602836        0.399711    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92136385     iterations=    15 aa     -1.00976        0.282575        -2.25558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58211859     iterations=     9 aa      1.47180        0.535397        -1.94407    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73263691     iterations=     9 aa      2.89867         1.00203        -1.43655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20915527     iterations=    13 aa      2.21342       -0.419897        0.722037    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73263691     iterations=     8 aa      1.00358       -0.131553         1.52428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84346930     iterations=    10 aa     0.297762        -2.23182         1.22384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89787233     iterations=    12 aa      1.02650         3.08221       -0.128526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05206858     iterations=    10 aa     0.707268        0.564260        0.102649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89787233     iterations=     8 aa    -0.533621E-01    0.169773         2.49615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95049821     iterations=     8 aa     -1.14020        0.300036         1.55688    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73263691     iterations=     8 aa     -1.79625         1.36308        0.331495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26553264     iterations=    14 aa    -0.798268       -0.455436        0.456473E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98327146     iterations=    12 aa      2.09323        -1.62876        0.235613E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84346930     iterations=     9 aa    -0.202217         1.32906         1.80089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65149051     iterations=    10 aa    -0.460846       -0.277324        0.239343    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73263691     iterations=    12 aa    -0.353383       -0.991291        -1.76497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.44600442     iterations=    13 aa     0.336944        0.713227       -0.423997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83809490     iterations=    12 aa     -1.10428       -0.679441        -1.19512    
guidesymopt> BEST orientation guidesym value     -20.73263691     for aa      1.003579844       -0.1315529240         1.524280088     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1981028     RMS=    0.7683945430E-02
guidesymcheck> mean and sd:         0.4172079561        0.3822132344 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.1728118802        2.1728118802       -3.6894111994
guidesymcheck> mean and sd:         0.4690489334        0.5153192478 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        2.0554972124        2.6887671907       -3.3820848352
      54        2.8207287914        3.6789390190       -3.5154455486
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62914 E=     -119.3783795445 steps=   88 RMS= 0.75804E-02                               t=     3792.2
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62915 E=     -120.9183553346 steps=   42 RMS= 0.70913E-02                               t=     3792.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62916 E=    -120.091169475706     steps=  129 RMS= 0.61010E-02 Markov E=    -121.198102778619     t=     3792.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62917 E=    -119.978187286788     steps=   62 RMS= 0.52740E-02 Markov E=    -121.198102778619     t=     3792.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62918 E=    -118.699406140280     steps=  117 RMS= 0.69216E-02 Markov E=    -121.198102778619     t=     3792.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62919 E=    -120.918838838708     steps=   84 RMS= 0.65905E-02 Markov E=    -121.198102778619     t=     3792.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62920 E=    -120.598797137155     steps=   68 RMS= 0.65735E-02 Markov E=    -121.198102778619     t=     3792.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62921 E=    -120.352551176275     steps=  100 RMS= 0.54611E-02 Markov E=    -121.198102778619     t=     3792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62922 E=    -120.938889227672     steps=   94 RMS= 0.79785E-02 Markov E=    -121.198102778619     t=     3792.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62923 E=    -120.763238842698     steps=   55 RMS= 0.52115E-02 Markov E=    -121.198102778619     t=     3792.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62924 E=    -119.268947958182     steps=   80 RMS= 0.63174E-02 Markov E=    -121.198102778619     t=     3792.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62925 E=    -121.204600448514     steps=   81 RMS= 0.59574E-02 Markov E=    -121.198102778619     t=     3792.8
guidesymopt> initial guidesym value for identity orientation=    -19.77644595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21836995    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88532718     iterations=    13 aa     0.380549       -0.823710       -0.335332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83868974     iterations=     9 aa      1.17884        0.925785        -1.02061    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21836995     iterations=    12 aa      1.93912         1.83276         1.47000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21836995     iterations=    22 aa     -2.20751        -1.86154        -1.57945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01561202     iterations=    11 aa     0.936353        0.247470E-02    -1.12222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83868974     iterations=    10 aa    -0.110044         1.43956        0.589931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21836995     iterations=    21 aa    -0.662464E-01    -2.31333       -0.990994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82421924     iterations=     9 aa     0.161317       -0.322538        -1.75898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75324474     iterations=     9 aa     0.178819        0.555086         1.35239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21836995     iterations=    13 aa      1.23062         2.76603         1.60290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66816358     iterations=    10 aa    -0.630944         1.58749        0.829819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21836995     iterations=     6 aa      2.25403        0.834764         1.16716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99542081     iterations=    13 aa     -1.21373        0.963305        -1.25643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73375975     iterations=     8 aa     -2.04089         1.24086        -1.53807    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81918152     iterations=     9 aa     0.715199        -1.15406         1.52773    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88532718     iterations=    16 aa     -1.57513         1.59951        0.178542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01561202     iterations=    13 aa     0.957624       -0.423265        -1.88786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99542081     iterations=    10 aa      1.14089         1.48867         1.17518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13598887     iterations=     9 aa    -0.105454        -1.18039         1.54902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01561202     iterations=    13 aa     0.514385        0.740761        0.668798    
guidesymopt> BEST orientation guidesym value     -20.88532718     for aa     0.3805492952       -0.8237095365       -0.3353319972     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2046004     RMS=    0.5957435149E-02
guidesymcheck> mean and sd:         0.3794271677        0.2964931650 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4256295068        0.4489469084 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.8595430514        3.7229526541       -3.5230710327
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62926 E=    -119.926844411349     steps=   91 RMS= 0.62941E-02 Markov E=    -121.204600448514     t=     3792.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62927 E=    -118.915955476758     steps=  125 RMS= 0.74449E-02 Markov E=    -121.204600448514     t=     3792.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62928 E=    -119.105529102174     steps=   89 RMS= 0.71740E-02 Markov E=    -121.204600448514     t=     3793.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62929 E=    -119.798271200230     steps=   68 RMS= 0.75352E-02 Markov E=    -121.204600448514     t=     3793.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62930 E=    -121.123107873443     steps=   57 RMS= 0.42311E-02 Markov E=    -121.204600448514     t=     3793.0
guidesymopt> initial guidesym value for identity orientation=    -19.82574299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31429850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.54949640     iterations=    14 aa     -3.07082       -0.455781       -0.640139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97240326     iterations=    13 aa     0.959827E-01   -0.384939        -2.49722    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65927889     iterations=     7 aa     -1.59882         1.57058        0.180615    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91654123     iterations=     9 aa     0.122575        -1.75281        0.563852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80786282     iterations=     7 aa    -0.124344        -2.78283        0.602619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05519807     iterations=    15 aa     -1.55913        -1.24228       -0.168975E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04421825     iterations=     7 aa     -2.36538        0.115658       -0.742997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64392292     iterations=     7 aa     0.594276         1.50372         2.26057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66782484     iterations=    11 aa     -1.83775       -0.178392        -1.95317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31429850     iterations=    24 aa     -1.11866       -0.950872         2.78087    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65927889     iterations=    11 aa      2.23554         1.69833        -1.36720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91654123     iterations=    16 aa     -2.26868        0.739833        -2.04642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96075841     iterations=     9 aa      1.65013        -2.64756        0.236629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96075841     iterations=     9 aa     0.113945        0.100795        0.162852    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65927889     iterations=    10 aa     -2.48335       -0.383658         1.08858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91654123     iterations=     9 aa     -2.19962        0.282454        -1.86904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91654123     iterations=    10 aa      2.41093       -0.556749         2.11400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80786282     iterations=    11 aa    -0.258436        0.669110         2.67257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31429850     iterations=    13 aa      2.30398         1.24996         1.35472    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65927889     iterations=     9 aa    -0.363992         2.25488       -0.501931    
guidesymopt> BEST orientation guidesym value     -20.65927889     for aa      2.235543773         1.698330479        -1.367198003     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1231079     RMS=    0.4231080331E-02
guidesymcheck> mean and sd:         0.5148294806        0.6137809415 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.8258146184        3.8258146184       -3.5214566921
guidesymcheck> mean and sd:         0.4707711953        0.4521771608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.4634703798        4.5213034031       -3.7125791378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62931 E=    -120.667728273129     steps=  151 RMS= 0.66302E-02 Markov E=    -121.123107873443     t=     3793.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62932 E=    -120.120109314077     steps=   87 RMS= 0.68163E-02 Markov E=    -121.123107873443     t=     3793.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62933 E=    -121.174487747991     steps=   48 RMS= 0.65446E-02 Markov E=    -121.123107873443     t=     3793.2
guidesymopt> initial guidesym value for identity orientation=    -19.82490701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22395879    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22395879     iterations=    13 aa      2.14554       -0.281580        0.710698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73481988     iterations=    10 aa    -0.835764        0.385479       -0.428038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05384699     iterations=    17 aa    -0.739626        -1.36661         1.53958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90186997     iterations=    13 aa      3.21510        0.513513        0.122435    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81180895     iterations=    14 aa     0.257174       -0.877774       -0.626845    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81180895     iterations=     9 aa      1.00579       -0.953231E-01     1.58073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94204900     iterations=     8 aa    -0.142350         1.36787         1.74727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72026811     iterations=    13 aa      1.88793         1.81326        0.245730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02486198     iterations=    15 aa     -2.41518        0.170422       -0.725647    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81180895     iterations=    11 aa     -1.44138         1.72042        0.817729E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84056192     iterations=    13 aa     0.909352        -1.65072        -2.27993    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81180895     iterations=    16 aa     0.826782       -0.427377        0.877733    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02486198     iterations=    11 aa    -0.468117         1.02871         2.45970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02486198     iterations=    11 aa    -0.147369        0.996062         1.95866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90186997     iterations=    11 aa     -1.23383         2.93080       -0.208781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89812338     iterations=    10 aa    -0.233665         1.45484        0.784140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02486198     iterations=    11 aa     0.893873       -0.672931        -2.42161    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81180895     iterations=    12 aa    -0.385046         2.25625       -0.482638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22125333     iterations=     9 aa     0.606653         1.25651        -2.43930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78287524     iterations=    15 aa      1.48417       -0.688011       -0.217478    
guidesymopt> BEST orientation guidesym value     -20.81180895     for aa     0.8267820675       -0.4273774978        0.8777325472     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1744877     RMS=    0.6544567355E-02
guidesymcheck> mean and sd:         0.4262538477        0.3777575718 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.6229501230        1.6229501230       -3.3066729369
      44        1.7109004944        1.7109004944       -3.6678664505
guidesymcheck> suggest replacing atom       44 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62934 E=     -120.2770594024 steps=   65 RMS= 0.64446E-02                               t=     3793.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62935 E=     -120.4795005367 steps=   42 RMS= 0.73218E-02                               t=     3793.4
guidesymcheck> mean and sd:         0.4596904155        0.5609170938 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        3.8906554901        4.7540007510       -3.1291413662
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62936 E=    -119.759404231605     steps=   98 RMS= 0.70751E-02 Markov E=    -121.174487747991     t=     3793.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62937 E=    -119.908300269285     steps=  107 RMS= 0.70777E-02 Markov E=    -121.174487747991     t=     3793.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62938 E=    -119.690079508885     steps=   68 RMS= 0.57424E-02 Markov E=    -121.174487747991     t=     3793.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62939 E=    -121.122380404051     steps=   52 RMS= 0.77923E-02 Markov E=    -121.174487747991     t=     3793.5
guidesymopt> initial guidesym value for identity orientation=    -19.97606748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28174877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07085005     iterations=    13 aa      1.31974        -2.80505        0.202260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77099905     iterations=    15 aa     0.555742        -2.34244         1.71839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37314126     iterations=    15 aa    -0.526239       -0.788838        0.903324    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93697026     iterations=     8 aa     -1.05473        -1.37322         1.23484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28174877     iterations=    11 aa    -0.367410        0.945091       -0.693582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69477625     iterations=     9 aa     0.952657       -0.241372         1.29836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76808602     iterations=    12 aa     0.581112E-02     1.52158         1.24089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89861290     iterations=    12 aa    -0.991494        -1.75170        0.438189    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69477625     iterations=     9 aa     -2.05294         1.00867        0.528538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07085005     iterations=    12 aa     0.110888        0.772033E-01   -0.188071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07589537     iterations=     8 aa    -0.464966         1.01741         2.41573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90087697     iterations=    13 aa      1.22284       -0.626150        0.818663    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69477625     iterations=    14 aa     0.457116         2.33948       -0.846647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07589537     iterations=    10 aa     -2.10403       -0.966771       -0.267219    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28174877     iterations=    10 aa     -1.04511        0.177856         1.19022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63932938     iterations=    19 aa      1.03539        -1.29974        0.812817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28174877     iterations=    21 aa    -0.996044        0.290127        0.982372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01891640     iterations=    11 aa      1.22923         1.67314        0.999485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97746844     iterations=    15 aa     0.342291        -1.93108        -2.36974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37314126     iterations=    13 aa    -0.498737E-01    -1.08304         1.89108    
guidesymopt> BEST orientation guidesym value     -20.69477625     for aa     0.9526565030       -0.2413715234         1.298355516     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1223804     RMS=    0.7792283630E-02
guidesymcheck> mean and sd:         0.4459427671        0.4283933522 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.5634678199        2.5634678199       -3.7127787311
guidesymcheck> mean and sd:         0.4746069320        0.5244378846 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.8973705567        3.8495652662       -3.5183974956
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62940 E=    -119.447339461858     steps=   70 RMS= 0.63743E-02 Markov E=    -121.122380404051     t=     3793.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62941 E=    -121.122835407339     steps=   92 RMS= 0.72911E-02 Markov E=    -121.122380404051     t=     3793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62942 E=    -119.798265555120     steps=   80 RMS= 0.76911E-02 Markov E=    -121.122835407339     t=     3793.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62943 E=    -118.922635656093     steps=  149 RMS= 0.43696E-02 Markov E=    -121.122835407339     t=     3793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62944 E=    -120.279238793598     steps=   81 RMS= 0.48690E-02 Markov E=    -121.122835407339     t=     3793.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62945 E=    -120.332382953437     steps=   74 RMS= 0.59914E-02 Markov E=    -121.122835407339     t=     3793.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62946 E=    -121.234827997407     steps=   88 RMS= 0.64396E-02 Markov E=    -121.122835407339     t=     3793.9
guidesymopt> initial guidesym value for identity orientation=    -19.81395571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23096329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92711209     iterations=     9 aa      2.69994       -0.772176        0.254988E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84986884     iterations=    19 aa    -0.749231         1.91506        0.909936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86228945     iterations=    13 aa      1.76402        0.112857        -1.91126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06257264     iterations=    11 aa     -2.33887        0.128434       -0.692920    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94408968     iterations=    15 aa    -0.878099         1.49173        -1.71473    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24926521     iterations=    14 aa    -0.653757       -0.659881        0.562897    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69086521     iterations=    11 aa     0.795359E-01   -0.951490       -0.962279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95780415     iterations=    10 aa     -1.47490        0.588644       -0.611437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64367529     iterations=     8 aa    -0.376676       -0.271287       -0.473533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23096329     iterations=    12 aa      2.20334       -0.231640        0.686916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24926521     iterations=     8 aa      1.84433         1.25122        0.119681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24926521     iterations=     9 aa      2.25427        0.190642       -0.436621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86228945     iterations=    27 aa     0.665923         1.27034       -0.308552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24926521     iterations=     9 aa     0.543950        -1.22143         2.70763    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69086521     iterations=    17 aa     -2.34222        -1.53664         1.37875    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64367529     iterations=    11 aa    -0.120497       -0.459865        0.882297    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.69086521     iterations=    11 aa      2.37719         1.55060        -1.39683    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76408495     iterations=     5 aa     -1.38487         1.05913       -0.351380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84986884     iterations=     9 aa    -0.731074         1.91884        0.898993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92879177     iterations=    14 aa      1.11302         1.00416         1.03294    
guidesymopt> BEST orientation guidesym value     -20.69086521     for aa     0.7953591074E-01   -0.9514897265       -0.9622792240     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2348280     RMS=    0.6439554397E-02
guidesymcheck> mean and sd:         0.4230259089        0.3874190287 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.2388578760        2.2388578760       -3.7289663415
guidesymcheck> mean and sd:         0.4733907248        0.5163298763 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.9244432725        3.7335134133       -3.5186851264
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62947 E=    -121.234771968890     steps=   53 RMS= 0.63829E-02 Markov E=    -121.234827997407     t=     3794.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62948 E=    -120.168345988625     steps=   70 RMS= 0.45799E-02 Markov E=    -121.234771968890     t=     3794.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62949 E=    -121.146218990823     steps=   91 RMS= 0.61813E-02 Markov E=    -121.234771968890     t=     3794.1
guidesymopt> initial guidesym value for identity orientation=    -19.75565571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21828638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21828638     iterations=    16 aa      1.29422         1.13588        -2.89183    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19645512     iterations=    14 aa    -0.453302         2.55625         1.20290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95183978     iterations=     8 aa     -1.21960        0.940203        -1.21814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78085211     iterations=    10 aa      1.44168       -0.193264         1.34449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01689589     iterations=    12 aa     0.134192        -2.49670        0.991786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74090620     iterations=    12 aa    -0.418119        0.980574        -1.74031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19645512     iterations=    10 aa    -0.708674         1.12935        -2.72290    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.21828638     iterations=     9 aa      1.34302        -1.58824       -0.181841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94775285     iterations=    11 aa     -1.47421       -0.497684        0.458807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90922941     iterations=     9 aa      1.04755       -0.737713         2.92407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62003260     iterations=    16 aa      1.75042        0.195570        -2.41387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71190139     iterations=    16 aa     0.857405        0.878900        0.351782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01689589     iterations=    11 aa     0.564246        -2.52393         1.11753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87621191     iterations=     9 aa      2.48493        0.845754         1.48523    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.21828638     iterations=    11 aa    -0.221595         1.11835        -1.17619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01689589     iterations=    10 aa      1.87377        -2.23277         1.35722    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86706698     iterations=    15 aa      1.65437         2.04655        -1.21900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87075314     iterations=    14 aa     -1.09392        0.749687        -1.33634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62003260     iterations=     8 aa      1.43873        -1.42815         1.02793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21828638     iterations=     9 aa     0.707618        -2.01524       -0.618780    
guidesymopt> BEST orientation guidesym value     -20.86706698     for aa      1.654371279         2.046547074        -1.219004278     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1462190     RMS=    0.6181291926E-02
guidesymcheck> mean and sd:         0.4201444679        0.4484563065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.8425217688        2.8425217688       -3.4386630972
guidesymcheck> mean and sd:         0.3781988717        0.3097895887 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62950 E=    -120.183042948939     steps=  121 RMS= 0.68228E-02 Markov E=    -121.146218990823     t=     3794.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62951 E=    -121.235166972266     steps=   61 RMS= 0.57912E-02 Markov E=    -121.146218990823     t=     3794.2
guidesymopt> initial guidesym value for identity orientation=    -19.79666732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26115772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67310688     iterations=    10 aa      1.80007       -0.932273        -1.95178    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85616614     iterations=    13 aa     -2.36071        0.375396        0.841586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69760917     iterations=    10 aa     0.497719        -1.82429        -1.45045    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78395672     iterations=     6 aa    -0.147154         1.98285        0.533155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78992597     iterations=     9 aa    -0.558061        0.881986        -1.43467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24656606     iterations=    26 aa     0.318337         2.40707        0.976142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26115772     iterations=    15 aa    -0.517781        0.899554       -0.639495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00815373     iterations=    11 aa      2.59921       -0.743754        0.248665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24656606     iterations=     7 aa     0.429369E-01     2.48239         1.07352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99774565     iterations=    17 aa    -0.257297        -2.06753         2.08998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86092539     iterations=     9 aa    -0.963919E-01    0.102210         3.01895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26115772     iterations=    10 aa     0.496391E-01     1.16169        -1.65227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78395672     iterations=     9 aa      1.78506         1.04557       -0.912628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78395672     iterations=     9 aa     0.424649        -1.20329         1.17128    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00815373     iterations=     9 aa    -0.264664        0.389063       -0.578717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76774413     iterations=    12 aa     -1.98797       -0.299271       -0.634083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76774413     iterations=    10 aa     0.856141        -2.22504         1.54965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03296241     iterations=    26 aa      3.33697       -0.968517         1.27416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24656606     iterations=    14 aa      1.18675         1.95327        0.574662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72326872     iterations=    13 aa      1.04968         1.54639         2.16204    
guidesymopt> BEST orientation guidesym value     -20.85616614     for aa     -2.360709882        0.3753957575        0.8415864343     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2351670     RMS=    0.5791199949E-02
guidesymcheck> mean and sd:         0.4267227491        0.4600352383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.0149607291        3.0149607291       -3.5261023522
guidesymcheck> mean and sd:         0.3749963782        0.2896093657 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62952 E=    -120.554133193712     steps=   87 RMS= 0.75410E-02 Markov E=    -121.235166972266     t=     3794.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62953 E=    -121.234729705270     steps=   56 RMS= 0.65508E-02 Markov E=    -121.235166972266     t=     3794.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62954 E=    -121.234666267380     steps=   69 RMS= 0.66267E-02 Markov E=    -121.234729705270     t=     3794.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62955 E=    -119.895782504665     steps=   85 RMS= 0.78604E-02 Markov E=    -121.234666267380     t=     3794.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62956 E=    -120.712096217215     steps=   76 RMS= 0.68201E-02 Markov E=    -121.234666267380     t=     3794.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62957 E=    -121.204933076188     steps=  109 RMS= 0.49143E-02 Markov E=    -121.234666267380     t=     3794.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62958 E=    -120.963560425887     steps=   96 RMS= 0.64346E-02 Markov E=    -121.234666267380     t=     3794.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62959 E=    -119.381264022396     steps=  101 RMS= 0.71862E-02 Markov E=    -121.234666267380     t=     3794.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62960 E=    -120.955850182036     steps=   70 RMS= 0.60895E-02 Markov E=    -121.234666267380     t=     3794.7
guidesymopt> initial guidesym value for identity orientation=    -19.82355616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05738741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88930400     iterations=    10 aa     -1.05048        -1.55763         1.28485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79785461     iterations=    13 aa      1.63580        -1.35827        0.495454    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.05738741     iterations=    10 aa     0.565725         1.18466        -2.29252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82271603     iterations=    10 aa     0.333906         1.78614         2.53788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98159539     iterations=    12 aa     -1.23452        -1.27325       -0.728186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.55613524     iterations=     8 aa      1.27285        0.604140E-01    -2.60695    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.05738741     iterations=    12 aa      1.48410        -1.53904       -0.844912E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98159539     iterations=    11 aa    -0.309109         1.44006        0.796488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86477241     iterations=     9 aa    -0.726552E-03    0.604398E-01     1.41645    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.09473936     iterations=     8 aa    -0.152926       -0.375338         2.77051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98159539     iterations=    16 aa    -0.317905         1.43940        0.806093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03168838     iterations=     9 aa      2.43840         1.63685        0.590511    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79422817     iterations=    12 aa     0.914790       -0.289653         1.19609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88930400     iterations=    11 aa      1.44073        0.139567        0.669063E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79422817     iterations=    22 aa      2.93345        0.966854        -1.42139    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79422817     iterations=    18 aa     -1.39116       -0.641862        -3.12347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98159539     iterations=    16 aa     0.117991         1.42664        0.315886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05738741     iterations=    12 aa    -0.417012        0.945340       -0.773363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66470600     iterations=    10 aa     0.233963        0.338780         2.37881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88930400     iterations=     9 aa     -1.09204         1.64668        -1.53807    
guidesymopt> BEST orientation guidesym value     -20.79422817     for aa      2.933448778        0.9668538331        -1.421393076     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9558502     RMS=    0.6089465480E-02
guidesymcheck> mean and sd:         0.4747106466        0.5576274963 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        2.1899366546        2.1899366546       -3.3828054329
      54        3.0862863873        3.0862863873       -3.5555522123
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62961 E=     -119.8740486853 steps=   87 RMS= 0.72057E-02                               t=     3794.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      62962 E=     -120.8609804604 steps=   51 RMS= 0.65980E-02                               t=     3794.8
guidesymcheck> mean and sd:         0.4058152441        0.3808460394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.1059628791        4.0238611448       -3.6727707053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62963 E=    -119.598140131266     steps=   61 RMS= 0.70862E-02 Markov E=    -120.955850182036     t=     3794.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62964 E=    -120.565164389394     steps=   98 RMS= 0.72466E-02 Markov E=    -120.955850182036     t=     3794.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62965 E=    -120.168925129157     steps=   75 RMS= 0.79097E-02 Markov E=    -120.955850182036     t=     3795.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62966 E=    -120.390981720693     steps=  109 RMS= 0.53071E-02 Markov E=    -120.955850182036     t=     3795.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62967 E=    -121.204830783021     steps=   63 RMS= 0.51773E-02 Markov E=    -120.955850182036     t=     3795.1
guidesymopt> initial guidesym value for identity orientation=    -19.88927121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17051219    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06592421     iterations=     9 aa     -2.47205        -2.15408       -0.341671    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73120894     iterations=    14 aa     0.741683       -0.537383        0.598300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84930242     iterations=    10 aa     -1.00704       -0.100624        0.540463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17051219     iterations=     8 aa      2.08511       -0.467947        0.449299    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73120894     iterations=    10 aa     -1.15515         1.92147       -0.877533E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17051219     iterations=    11 aa      2.20863        0.458540        0.926027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06479614     iterations=     9 aa      1.47291       -0.300456       -0.369671    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73120894     iterations=     6 aa      1.12190        0.470070         2.45098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06479614     iterations=    14 aa     -1.52732       -0.716070        0.621990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33342902     iterations=    32 aa    -0.773119       -0.566256       -0.735199E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06592421     iterations=    14 aa     -2.55059        -2.07304       -0.333491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75786241     iterations=     8 aa     0.929435       -0.912437        -1.03808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93355761     iterations=    16 aa     0.326578E-01    0.443149E-01    0.162352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33342902     iterations=     9 aa     0.680973         2.15896        0.657325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92131845     iterations=    15 aa     -1.63353       -0.872848        -1.20216    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73120894     iterations=    16 aa     -2.05930         1.01207        0.524038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82007334     iterations=    13 aa     -2.91206         1.20643        0.267765    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33342902     iterations=     9 aa     -1.03667        0.666865        -2.24738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88761235     iterations=    12 aa     0.879242        -1.41867         1.20346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93355761     iterations=    17 aa      3.16177        0.354134        0.591883E-01
guidesymopt> BEST orientation guidesym value     -20.73120894     for aa     -2.059304811         1.012065589        0.5240379173     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2048308     RMS=    0.5177345027E-02
guidesymcheck> mean and sd:         0.4546897997        0.5027124278 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.8601376960        2.8601376960       -3.5248481154
guidesymcheck> mean and sd:         0.3988386486        0.3438569544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7545215280        2.1300347150       -3.3855530969
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62968 E=    -121.204534675476     steps=   54 RMS= 0.54743E-02 Markov E=    -121.204830783021     t=     3795.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62969 E=    -119.224251862735     steps=  110 RMS= 0.79605E-02 Markov E=    -121.204534675476     t=     3795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62970 E=    -120.933425449352     steps=   95 RMS= 0.78754E-02 Markov E=    -121.204534675476     t=     3795.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62971 E=    -119.749900410914     steps=  116 RMS= 0.61868E-02 Markov E=    -121.204534675476     t=     3795.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62972 E=    -121.204474897439     steps=   56 RMS= 0.79658E-02 Markov E=    -121.204534675476     t=     3795.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62973 E=    -121.204610948186     steps=  118 RMS= 0.62579E-02 Markov E=    -121.204474897439     t=     3795.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62974 E=    -120.087472968376     steps=  100 RMS= 0.65293E-02 Markov E=    -121.204610948186     t=     3795.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62975 E=    -120.981401273378     steps=   89 RMS= 0.65344E-02 Markov E=    -121.204610948186     t=     3795.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62976 E=    -119.392487805216     steps=   82 RMS= 0.71249E-02 Markov E=    -121.204610948186     t=     3795.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62977 E=    -120.718807083215     steps=   71 RMS= 0.67495E-02 Markov E=    -121.204610948186     t=     3795.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62978 E=    -120.030586061242     steps=   75 RMS= 0.78763E-02 Markov E=    -121.204610948186     t=     3795.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62979 E=    -120.103644560196     steps=   53 RMS= 0.76040E-02 Markov E=    -121.204610948186     t=     3795.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62980 E=    -121.204880985058     steps=   67 RMS= 0.56702E-02 Markov E=    -121.204610948186     t=     3795.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62981 E=    -120.346471949355     steps=  180 RMS= 0.75176E-02 Markov E=    -121.204880985058     t=     3795.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62982 E=    -119.709390360619     steps=   81 RMS= 0.59603E-02 Markov E=    -121.204880985058     t=     3795.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62983 E=    -121.203676864559     steps=   54 RMS= 0.66542E-02 Markov E=    -121.204880985058     t=     3795.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62984 E=    -120.647162828862     steps=   74 RMS= 0.71896E-02 Markov E=    -121.203676864559     t=     3796.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62985 E=    -120.144182025598     steps=   95 RMS= 0.68212E-02 Markov E=    -121.203676864559     t=     3796.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62986 E=    -120.041407236218     steps=   81 RMS= 0.75770E-02 Markov E=    -121.203676864559     t=     3796.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62987 E=    -120.711826459004     steps=   54 RMS= 0.67127E-02 Markov E=    -121.203676864559     t=     3796.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62988 E=    -121.204274681876     steps=   64 RMS= 0.71103E-02 Markov E=    -121.203676864559     t=     3796.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62989 E=    -120.369795694209     steps=   94 RMS= 0.74246E-02 Markov E=    -121.204274681876     t=     3796.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62990 E=    -119.698261400931     steps=  128 RMS= 0.55409E-02 Markov E=    -121.204274681876     t=     3796.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62991 E=    -119.898420008115     steps=  126 RMS= 0.77436E-02 Markov E=    -121.204274681876     t=     3796.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62992 E=    -121.213099265686     steps=   77 RMS= 0.66453E-02 Markov E=    -121.204274681876     t=     3796.4
guidesymopt> initial guidesym value for identity orientation=    -19.71570763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99034969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80270970     iterations=    18 aa    -0.501253        -2.00913         1.96127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95322869     iterations=    12 aa     -1.47336        -1.04484        -1.02898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67452508     iterations=    10 aa     0.159678        -1.36650        0.962842    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37243447     iterations=    16 aa    -0.695268       -0.962265        -2.29175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78422701     iterations=    26 aa     0.839802E-01    -2.32606       -0.909110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80270970     iterations=    12 aa     -1.52910       -0.589884        0.623472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78422701     iterations=    24 aa     -1.09320       -0.424891         1.94930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78422701     iterations=    19 aa      2.17488       -0.463177        0.559433    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.37243447     iterations=     9 aa    -0.424988E-01   -0.983529        -1.24806    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.37243447     iterations=    13 aa     0.744317         2.31335       -0.969062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95322869     iterations=     8 aa      1.58429        0.527824        -1.58382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15838977     iterations=    16 aa    -0.830751       -0.444412       -0.310433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56625015     iterations=     9 aa     -1.76521         1.44558         1.33673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99034969     iterations=    12 aa    -0.520491        -2.31726        0.725989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80270970     iterations=    10 aa    -0.196807         2.12884        -2.05303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97248022     iterations=    11 aa      1.92276        -2.19091       -0.210737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75612200     iterations=    12 aa     0.380490E-01    0.398570E-01     1.34190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97248022     iterations=    14 aa      1.16936         2.85402        0.403704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97248022     iterations=    15 aa    -0.236134        0.117453       -0.380920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15838977     iterations=     9 aa    -0.259574       -0.968752         1.19789    
guidesymopt> BEST orientation guidesym value     -20.37243447     for aa    -0.4249881246E-01   -0.9835292670        -1.248056434     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2130993     RMS=    0.6645322189E-02
guidesymcheck> mean and sd:         0.4405036493        0.3612512960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8200106986        1.8200106986       -3.7145371547
guidesymcheck> mean and sd:         0.4892132365        0.5143037742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.8436988007        3.5924629311       -3.5421348056
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62993 E=    -121.212635139790     steps=   57 RMS= 0.49518E-02 Markov E=    -121.213099265686     t=     3796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62994 E=    -120.930562336654     steps=  145 RMS= 0.79859E-02 Markov E=    -121.212635139790     t=     3796.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62995 E=    -119.797812108001     steps=   63 RMS= 0.56137E-02 Markov E=    -121.212635139790     t=     3796.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62996 E=    -120.782278643350     steps=   55 RMS= 0.52997E-02 Markov E=    -121.212635139790     t=     3796.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62997 E=    -119.130174213184     steps=   62 RMS= 0.63806E-02 Markov E=    -121.212635139790     t=     3796.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62998 E=    -119.722422831207     steps=   97 RMS= 0.59135E-02 Markov E=    -121.212635139790     t=     3796.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      62999 E=    -120.001611484419     steps=   58 RMS= 0.79889E-02 Markov E=    -121.212635139790     t=     3796.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63000 E=    -120.660690930150     steps=   79 RMS= 0.64615E-02 Markov E=    -121.212635139790     t=     3796.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63001 E=    -120.238456243134     steps=   82 RMS= 0.79901E-02 Markov E=    -121.212635139790     t=     3796.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63002 E=    -120.661018698042     steps=   84 RMS= 0.62039E-02 Markov E=    -121.212635139790     t=     3796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63003 E=    -120.276813062799     steps=   96 RMS= 0.74462E-02 Markov E=    -121.212635139790     t=     3796.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63004 E=    -119.438482135093     steps=  116 RMS= 0.78674E-02 Markov E=    -121.212635139790     t=     3797.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63005 E=    -119.154265792308     steps=  101 RMS= 0.60678E-02 Markov E=    -121.212635139790     t=     3797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63006 E=    -120.391215104457     steps=  146 RMS= 0.69894E-02 Markov E=    -121.212635139790     t=     3797.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63007 E=    -121.212110786140     steps=   57 RMS= 0.74193E-02 Markov E=    -121.212635139790     t=     3797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63008 E=    -121.212730486514     steps=   73 RMS= 0.74887E-02 Markov E=    -121.212110786140     t=     3797.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63009 E=    -119.445901760631     steps=   82 RMS= 0.71246E-02 Markov E=    -121.212730486514     t=     3797.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63010 E=    -121.203981174531     steps=  118 RMS= 0.75080E-02 Markov E=    -121.212730486514     t=     3797.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.93453854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95389697    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06960101     iterations=    11 aa    -0.817699        -2.27054        -1.06613    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20876544     iterations=     7 aa     -2.36999        0.276407       -0.766609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58418369     iterations=     7 aa     0.284377        0.283170       -0.438902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06918103     iterations=    18 aa     0.364301E-01     1.06012        -1.57478    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69387741     iterations=     7 aa     -1.92056         1.21517        0.414774    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96073887     iterations=    11 aa     -2.15316        0.368968         2.39559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79324779     iterations=     7 aa    -0.486910         1.04835        -1.65694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06918103     iterations=     9 aa    -0.407838        0.875213       -0.716801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89581898     iterations=    12 aa      2.19195       -0.215036        -1.85372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64503037     iterations=     8 aa     0.509680        -1.94046         1.70861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06660346     iterations=    10 aa      1.42496        0.539298        0.580749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61414047     iterations=    10 aa     -2.25985       -0.920632        -1.45193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06660346     iterations=    12 aa    -0.743071         1.84853        -1.71539    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06960101     iterations=     9 aa    -0.432657        0.868761       -0.361773    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06960101     iterations=    17 aa      2.41976        0.472063         1.15334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70813521     iterations=    11 aa    -0.837665        -2.01902        0.999215    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96073887     iterations=     7 aa      1.33433        0.880705        -1.19749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.55959155     iterations=    10 aa     0.219374         1.87824         1.13669    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67372016     iterations=     7 aa      1.45040       -0.634122         2.20072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59612314     iterations=    10 aa     -1.36336         1.27698        -1.90953    
guidesymopt> BEST orientation guidesym value     -20.69387741     for aa     -1.920558380         1.215169062        0.4147744115     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2039812     RMS=    0.7508040461E-02
guidesymcheck> mean and sd:         0.4662754059        0.5109184557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.9011302792        2.9011302792       -3.5255901562
guidesymcheck> mean and sd:         0.4105263950        0.3549509974 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6954972910        2.0848653751       -3.3817004455
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63011 E=    -120.837318681363     steps=   57 RMS= 0.68273E-02 Markov E=    -121.203981174531     t=     3797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63012 E=    -121.205091331533     steps=   92 RMS= 0.38799E-02 Markov E=    -121.203981174531     t=     3797.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63013 E=    -119.948916510777     steps=  129 RMS= 0.79309E-02 Markov E=    -121.205091331533     t=     3797.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63014 E=    -121.204881718919     steps=   61 RMS= 0.66233E-02 Markov E=    -121.205091331533     t=     3797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63015 E=    -120.864177419443     steps=   64 RMS= 0.65024E-02 Markov E=    -121.204881718919     t=     3797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63016 E=    -120.955193316783     steps=   59 RMS= 0.65883E-02 Markov E=    -121.204881718919     t=     3797.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63017 E=    -120.837762554246     steps=   62 RMS= 0.68298E-02 Markov E=    -121.204881718919     t=     3797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63018 E=    -121.204314298282     steps=   53 RMS= 0.68630E-02 Markov E=    -121.204881718919     t=     3797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63019 E=    -120.359050299563     steps=   57 RMS= 0.55856E-02 Markov E=    -121.204314298282     t=     3797.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63020 E=    -120.254424897005     steps=   92 RMS= 0.79875E-02 Markov E=    -121.204314298282     t=     3797.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63021 E=    -120.587804622764     steps=   51 RMS= 0.73166E-02 Markov E=    -121.204314298282     t=     3797.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63022 E=    -121.235014879350     steps=   71 RMS= 0.61441E-02 Markov E=    -121.204314298282     t=     3797.9
guidesymopt> initial guidesym value for identity orientation=    -19.77081200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13052473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09653500     iterations=    17 aa     -1.01907        -1.59114         1.48454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89363950     iterations=    11 aa      1.28119         1.22454       -0.713968    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.13052473     iterations=    14 aa     0.800428        0.403640       -0.279966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57290044     iterations=     8 aa     -2.50832        -1.26058       -0.958479    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02728573     iterations=    12 aa     0.672593         1.03006        -2.21649    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.13052473     iterations=    12 aa     0.917135        0.128909       -0.888827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73904213     iterations=    12 aa     -1.34117        0.254652         2.64176    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33404638     iterations=    12 aa    -0.254549         2.40461         1.04652    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33404638     iterations=     9 aa      1.97890        0.960898       -0.260448    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33404638     iterations=    11 aa     -1.03423        0.684121        -2.29063    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72241773     iterations=    14 aa     -2.63612        0.789662        0.145634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89363950     iterations=    11 aa     0.911957         1.47096       -0.344757    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72241773     iterations=    12 aa     -1.80204        -2.45996        0.616221    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.33404638     iterations=    18 aa      2.26868        0.155737       -0.677584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93516278     iterations=    10 aa      1.91949        0.849521E-01    -1.95292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77202784     iterations=     8 aa     -1.63478         1.92889       -0.244412    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93516278     iterations=    13 aa     0.450068         1.44789       -0.107661    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.33404638     iterations=     6 aa    -0.961305        0.975546        -2.63896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02728573     iterations=    15 aa     0.230293E-01    -2.27174       -0.707536    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.33404638     iterations=    11 aa     0.253288        -1.13473         2.01277    
guidesymopt> BEST orientation guidesym value     -20.33404638     for aa    -0.9613045990        0.9755461336        -2.638960806     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.2350149     RMS=    0.6144139435E-02
guidesymcheck> mean and sd:         0.4589901492        0.3203539782 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4624356860        0.3468372913 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.8944980986        3.3068089104       -3.7298879566
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63023 E=    -119.184399206245     steps=  203 RMS= 0.58585E-02 Markov E=    -121.235014879350     t=     3798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63024 E=    -121.235239033677     steps=   54 RMS= 0.40813E-02 Markov E=    -121.235014879350     t=     3798.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63025 E=    -121.234725445084     steps=   83 RMS= 0.68494E-02 Markov E=    -121.235239033677     t=     3798.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63026 E=    -120.466101247863     steps=   67 RMS= 0.61090E-02 Markov E=    -121.234725445084     t=     3798.1
guidesymopt> initial guidesym value for identity orientation=    -20.05604838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29426633    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56445038     iterations=     8 aa     -1.92108         1.18475        0.454627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05718137     iterations=    10 aa    -0.633435        -1.14808       -0.236662    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30276931     iterations=    10 aa     -1.09891       -0.140028         1.62566    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84534872     iterations=    17 aa    -0.313699       -0.968450         1.08666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83715329     iterations=     9 aa    -0.757873       -0.928461         1.77950    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30276931     iterations=    10 aa     0.701549         1.12215        -2.44009    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70226291     iterations=    14 aa      2.73642        0.446427         1.50535    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84534872     iterations=    16 aa    -0.525666E-01    -1.08137         1.56505    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87544495     iterations=    10 aa     -2.31061        -1.05807        -1.99742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29426633     iterations=    12 aa    -0.354578         1.09084         2.11173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57065122     iterations=    20 aa     0.454157E-01     1.02526        0.854675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30276931     iterations=    11 aa    -0.879482        0.452090        0.535053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87544495     iterations=     9 aa     0.274345         1.40664        -1.16509    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84534872     iterations=    13 aa     0.361833        -1.16517         2.18068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95217950     iterations=    11 aa      1.91484        0.271339        0.832963    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84534872     iterations=    12 aa      2.30618       -0.374112       -0.898243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97936236     iterations=    14 aa      1.00448       -0.186471        0.864988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56445038     iterations=    11 aa     0.135492       -0.945114       -0.850155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24464574     iterations=     9 aa     -1.91573         1.84296        -1.13945    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00924926     iterations=    14 aa     0.205241         2.66031       -0.968502    
guidesymopt> BEST orientation guidesym value     -20.84534872     for aa     0.3618333405        -1.165171110         2.180677455     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4661012     RMS=    0.6108956866E-02
guidesymcheck> mean and sd:         0.4228065748        0.4117272232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.5791088087        2.5791088087       -3.4184740432
guidesymcheck> mean and sd:         0.4088823898        0.3676731392 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.2327916086        3.5803171981       -3.7088566678
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63027 E=    -119.967135211189     steps=   77 RMS= 0.71772E-02 Markov E=    -120.466101247863     t=     3798.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63028 E=    -120.419079894118     steps=   67 RMS= 0.79367E-02 Markov E=    -120.466101247863     t=     3798.2
guidesymopt> initial guidesym value for identity orientation=    -19.95021759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35287804    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05495030     iterations=    14 aa     -1.35738       -0.414487        -1.44934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75500934     iterations=     9 aa     0.278423        -1.21761        0.563623    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35287804     iterations=    10 aa      1.49795        -1.54413       -0.566835E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.63130382     iterations=     9 aa      1.51519       -0.146646         1.48937    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47587338     iterations=    13 aa      1.23130       -0.119122        -2.02402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97911936     iterations=    11 aa     -2.42043        -1.93416       -0.861848E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87299727     iterations=     9 aa     -1.66596       -0.451286         2.20296    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80965363     iterations=    12 aa     0.305889E-01    -1.10821         1.67987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35287804     iterations=    28 aa     -1.08662       -0.146287E-01     1.39316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47587338     iterations=    26 aa     0.153005         1.02188        0.713017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35287804     iterations=    25 aa     0.460727         1.16055        -2.15119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91190958     iterations=     8 aa     -1.36324         1.15569         1.19860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35287804     iterations=    16 aa     0.675815        -2.10404       -0.581077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35287804     iterations=    12 aa     -1.12586       -0.554588         2.17269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91190958     iterations=    11 aa     0.850411         1.49071       -0.884679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94640165     iterations=    11 aa     -1.51873        -2.50999        0.935061E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05495030     iterations=    12 aa      1.26531        -1.05184         2.14523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74267056     iterations=    11 aa    -0.172162       -0.392490         1.58975    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87299727     iterations=    11 aa     0.609618        -1.73606       -0.201231    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35287804     iterations=    26 aa     0.811505         1.13307        -2.55739    
guidesymopt> BEST orientation guidesym value     -20.80965363     for aa     0.3058892699E-01    -1.108213631         1.679865723     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4190799     RMS=    0.7936670763E-02
guidesymcheck> mean and sd:         0.3823560191        0.3134714940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4059692753        1.4059692753       -2.9168732070
guidesymcheck> mean and sd:         0.3843988110        0.3212211171 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4249708414        1.7830082649       -3.4200254610
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63029 E=    -119.830250142815     steps=  186 RMS= 0.75626E-02 Markov E=    -120.419079894118     t=     3798.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63030 E=    -119.895312441294     steps=  130 RMS= 0.68631E-02 Markov E=    -120.419079894118     t=     3798.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63031 E=    -120.087358222921     steps=   66 RMS= 0.38116E-02 Markov E=    -120.419079894118     t=     3798.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63032 E=    -120.502692439317     steps=   68 RMS= 0.74327E-02 Markov E=    -120.419079894118     t=     3798.5
guidesymopt> initial guidesym value for identity orientation=    -19.96894331    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47290024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47290024     iterations=    10 aa      1.91843         1.95855         1.47698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00366934     iterations=     7 aa     -2.63461        -1.64263       -0.218285E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47290024     iterations=    14 aa     0.357845        -2.22647       -0.750282    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62620907     iterations=     7 aa     0.428139        -1.15180         2.28825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80020438     iterations=     6 aa    -0.100320        0.740825       -0.247703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47290024     iterations=    16 aa    -0.920640        0.404928        0.607756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26715453     iterations=     8 aa     -2.42765       -0.477139         1.11492    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62620907     iterations=    18 aa    -0.334446       -0.937368         1.04161    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65758811     iterations=    10 aa     -1.76034        -1.20483        -1.38402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79143269     iterations=    11 aa      1.41618        -1.95955        -2.12754    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47290024     iterations=    10 aa      1.94722       -0.961575        0.331784    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.62620907     iterations=    11 aa     0.314049         2.31129        0.833910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26715453     iterations=    10 aa     -1.79037         1.30256        0.291593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84130381     iterations=    11 aa     0.713128         1.21250         1.75383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47290024     iterations=    21 aa      1.80113         2.15394         1.51140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90071601     iterations=    13 aa     -1.08763         1.63700        -1.39540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47290024     iterations=    13 aa     0.572801         1.15847        -2.29985    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62620907     iterations=    11 aa     0.887712        -1.12758         2.80323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23549205     iterations=    18 aa     -1.27159        -1.78409        0.203521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84130381     iterations=    11 aa    -0.871437        -2.10283         1.42573    
guidesymopt> BEST orientation guidesym value     -20.62620907     for aa     0.8877123275        -1.127580649         2.803234562     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5026924     RMS=    0.7432700776E-02
guidesymcheck> mean and sd:         0.4382472289        0.3682871848 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.5905007681        1.5905007681       -3.7485638891
       9        1.8384261825        1.8384261825       -2.9062506013
guidesymcheck> suggest replacing atom        9 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63033 E=     -119.7980441928 steps=  110 RMS= 0.79449E-02                               t=     3798.6
guidesymcheck> suggest replacing atom        3 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63034 E=     -118.9327284317 steps=   75 RMS= 0.68558E-02                               t=     3798.7
guidesymcheck> mean and sd:         0.4088630850        0.3166165388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4824509964        1.9356846051       -3.3789962690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63035 E=    -119.740576228473     steps=  109 RMS= 0.72580E-02 Markov E=    -120.502692439317     t=     3798.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63036 E=    -120.462113633993     steps=   85 RMS= 0.79119E-02 Markov E=    -120.502692439317     t=     3798.8
guidesymopt> initial guidesym value for identity orientation=    -19.88708413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92347019    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70890105     iterations=     8 aa     -1.04188        0.504762        -2.02848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95990623     iterations=    14 aa      3.19770       -0.675582        0.255048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85458642     iterations=     8 aa     -1.65272        0.936668         1.44813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66515455     iterations=     8 aa      1.82044        0.488146         2.30828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41363592     iterations=    24 aa     -2.30767        -1.77043        -1.52994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41363592     iterations=    23 aa      1.60181         2.46154         1.53679    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70890105     iterations=     9 aa     0.945811E-01     2.36662        0.925544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25637405     iterations=     8 aa      1.15508        0.450885         2.28530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.53409705     iterations=    10 aa      1.59914        0.162177         2.58947    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16044716     iterations=    10 aa     -1.70930         1.97603        -1.60046    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70890105     iterations=    17 aa      1.97966        -1.78133        -1.34362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83950107     iterations=    13 aa    -0.985367        -1.70200         1.47558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92347019     iterations=     7 aa     -3.04085        0.666793       -0.536136E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75596503     iterations=     9 aa    -0.250215         1.90024         1.50165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34498696     iterations=     9 aa     0.541947        0.854552       -0.197648E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83950107     iterations=     7 aa    -0.971781         1.73059        -1.51728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83950107     iterations=    11 aa     -1.11247         1.57790        -1.38535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74835316     iterations=    10 aa      2.25393        -1.17108        0.720350    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70890105     iterations=    12 aa    -0.947833       -0.226948       -0.790109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75596503     iterations=    15 aa      1.70931        -1.14633        -1.78925    
guidesymopt> BEST orientation guidesym value     -20.70890105     for aa    -0.9478327836       -0.2269481183       -0.7901086987     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4621136     RMS=    0.7911901948E-02
guidesymcheck> mean and sd:         0.4347911403        0.3857211763 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8380740174        1.8380740174       -2.9254778508
guidesymcheck> mean and sd:         0.4090397619        0.3468718946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6098549013        2.1872751401       -3.4302444663
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63037 E=    -119.566333276597     steps=  117 RMS= 0.59598E-02 Markov E=    -120.462113633993     t=     3798.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63038 E=    -118.727665544316     steps=  135 RMS= 0.60387E-02 Markov E=    -120.462113633993     t=     3799.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63039 E=    -120.733431262443     steps=   54 RMS= 0.46539E-02 Markov E=    -120.462113633993     t=     3799.0
guidesymopt> initial guidesym value for identity orientation=    -19.89585329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40220405    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82310054     iterations=    13 aa     -1.04467        0.172952        -1.50972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89553189     iterations=    14 aa    -0.186416        -1.46880       -0.327885    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82310054     iterations=    10 aa     -1.51430         2.27825         1.40393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98560619     iterations=    17 aa    -0.396390        -2.99726       -0.891618E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98560619     iterations=    11 aa     0.158337        0.927960E-01    -2.74626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47517806     iterations=    12 aa     -1.33654        -1.64793       -0.107914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47517806     iterations=     8 aa     0.444774        0.923313        0.258159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78117424     iterations=    12 aa     0.460587        0.669666        -1.62122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47517806     iterations=    15 aa     0.544087        0.864912        0.529513E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90524060     iterations=    10 aa      1.35009        0.133895       -0.343661    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82310054     iterations=    10 aa      2.23837        0.281479       -0.591402    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82310054     iterations=    29 aa      1.10185        -1.09415         2.99246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88756320     iterations=    11 aa    -0.257277E-01    -2.07310        -2.41636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47517806     iterations=     8 aa    -0.725044        -2.00650        0.288660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63887959     iterations=    13 aa      1.37444       -0.321676         1.34789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24277288     iterations=    11 aa     0.669622        0.704543        0.133450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98560619     iterations=     9 aa    -0.474946E-01    0.122046        0.719652E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80307558     iterations=     9 aa     -1.50052       -0.310525       -0.283438E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24277288     iterations=    11 aa    -0.948607E-01     1.10676         1.67206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47517806     iterations=     8 aa     -2.41018        0.648759        -1.32449    
guidesymopt> BEST orientation guidesym value     -20.82310054     for aa     -1.044668107        0.1729517155        -1.509718808     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7334313     RMS=    0.4653860571E-02
guidesymcheck> mean and sd:         0.3987509155        0.3580015746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9304546755        1.9304546755       -2.7890827062
guidesymcheck> mean and sd:         0.3858023852        0.3371267936 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.4287636139        2.0725259989       -3.6842424564
      55        1.5478399780        2.1929261554       -3.3584571254
guidesymcheck> suggest replacing atom       55 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63040 E=     -120.0098864939 steps=  111 RMS= 0.67430E-02                               t=     3799.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63041 E=     -120.7327745845 steps=   60 RMS= 0.51206E-02                               t=     3799.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63042 E=    -119.955317858221     steps=   87 RMS= 0.71014E-02 Markov E=    -120.733431262443     t=     3799.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63043 E=    -119.737943572637     steps=  107 RMS= 0.78808E-02 Markov E=    -120.733431262443     t=     3799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63044 E=    -118.601338913920     steps=   69 RMS= 0.71309E-02 Markov E=    -120.733431262443     t=     3799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63045 E=    -120.683727712598     steps=   57 RMS= 0.74187E-02 Markov E=    -120.733431262443     t=     3799.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63046 E=    -120.012299340760     steps=   74 RMS= 0.67907E-02 Markov E=    -120.733431262443     t=     3799.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63047 E=    -120.229060185159     steps=  116 RMS= 0.45874E-02 Markov E=    -120.733431262443     t=     3799.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63048 E=    -120.170907727443     steps=   86 RMS= 0.78496E-02 Markov E=    -120.733431262443     t=     3799.5
guidesymopt> initial guidesym value for identity orientation=    -19.66078621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14820119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59676070     iterations=     7 aa      1.53049        0.644111        0.874573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73955129     iterations=    10 aa     0.835399         1.94663        0.423614E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63857302     iterations=    12 aa     0.218784        0.156129        0.206047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78994929     iterations=    13 aa      2.68792        -1.12902       -0.426318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06408874     iterations=    10 aa      1.06281       -0.230093E-01     1.78365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06408874     iterations=    13 aa     0.825529       -0.464498        0.887603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44331458     iterations=    11 aa     -2.03986         1.27116       -0.442514    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.27260361     iterations=     7 aa     -1.09625       -0.960460E-01     1.52163    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62987527     iterations=     7 aa     -1.03797        0.509617        -1.98747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27260361     iterations=     7 aa    -0.532939        0.840566       -0.471365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27260361     iterations=    10 aa    -0.929800        0.381753        0.658306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67477845     iterations=    16 aa     -2.03757        0.165361        0.605445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07529775     iterations=    10 aa     -2.06024        -1.88172        -1.93281    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62987527     iterations=    12 aa    -0.957339       -0.211021       -0.772685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14820119     iterations=    16 aa    -0.721774         1.10316         2.60553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08215362     iterations=     8 aa      1.18061        0.141651         1.69455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55853386     iterations=     5 aa    -0.649782        0.425640         1.40441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06408874     iterations=     9 aa    -0.872306       -0.882308        -2.46846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60579033     iterations=    10 aa     -1.63055         1.91893       -0.292509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82965076     iterations=     6 aa    -0.425566        -2.13604         1.81610    
guidesymopt> BEST orientation guidesym value     -20.62987527     for aa     -1.037970260        0.5096167810        -1.987470105     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1709077     RMS=    0.7849580392E-02
guidesymcheck> mean and sd:         0.3952091800        0.3414549512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5906886958        1.5906886958       -3.0368593637
guidesymcheck> mean and sd:         0.4391318464        0.4426070781 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.8218732955        2.3553081809       -3.2205076061
       3        2.0402324697        2.3997415319       -3.7219108516
guidesymcheck> suggest replacing atom        3 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63049 E=     -119.6492370329 steps=  145 RMS= 0.67065E-02                               t=     3799.6
guidesymcheck> suggest replacing atom       55 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63050 E=     -119.3784277821 steps=   93 RMS= 0.66578E-02                               t=     3799.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63051 E=    -118.970283830248     steps=  160 RMS= 0.78036E-02 Markov E=    -120.170907727443     t=     3799.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63052 E=    -120.008639835247     steps=  103 RMS= 0.60891E-02 Markov E=    -120.170907727443     t=     3799.8
guidesymopt> initial guidesym value for identity orientation=    -19.79079414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42815096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88895709     iterations=    23 aa     0.788441         1.24907         2.02988    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63348362     iterations=     6 aa      1.53360         1.55422        0.167015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81983033     iterations=     7 aa     -1.85059       -0.698950        -1.84121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93728173     iterations=     8 aa      1.73230        -1.53582        -1.76704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42815096     iterations=    10 aa     -2.06112         2.01823        -1.44337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08524683     iterations=     7 aa     -2.33881        0.127801         1.84258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78015626     iterations=    10 aa     -1.85805        -2.33204        0.517752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34985438     iterations=    30 aa    -0.265153         1.29175         1.68716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14254686     iterations=    19 aa     -1.18658         1.65991       -0.165989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11126457     iterations=    11 aa     -1.37994        -1.94805        0.543575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31113900     iterations=    12 aa    -0.646569       -0.946805        -2.21294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81983033     iterations=    15 aa     -1.71209       -0.851706        -1.71237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39599453     iterations=    14 aa    -0.895968        -2.33740        -1.23958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89351985     iterations=     8 aa     -1.53714       -0.178379       -0.195853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42815096     iterations=    20 aa     0.396163        -2.34234        0.895943    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63348362     iterations=    13 aa    -0.376695E-01    -1.09228         1.62693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88014061     iterations=    12 aa      1.49148        -1.87483         2.44224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21678424     iterations=     6 aa     -1.28224       -0.944100         1.90567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89209336     iterations=    15 aa      1.80035         1.25288        0.747591    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09376838     iterations=    12 aa      1.58971       -0.181030        0.172839E-02
guidesymopt> BEST orientation guidesym value     -20.63348362     for aa      1.533603453         1.554215333        0.1670148608     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0086398     RMS=    0.6089090703E-02
guidesymcheck> mean and sd:         0.4318887924        0.3075363107 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3673443807        1.3673443807       -3.6785112182
guidesymcheck> mean and sd:         0.4354662167        0.3045312061 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4118514463        2.2690364687       -3.6211512132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63053 E=    -120.116241202428     steps=  139 RMS= 0.75441E-02 Markov E=    -120.008639835247     t=     3799.9
guidesymopt> initial guidesym value for identity orientation=    -19.58277395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68463690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37522828     iterations=    13 aa     0.568531       -0.691256       -0.335551E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33950818     iterations=    11 aa     0.462592        -2.45938        0.795659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23046244     iterations=    10 aa     -2.11970       -0.759857       -0.619292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23046244     iterations=     9 aa      1.16673       -0.520682        -2.37653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71125552     iterations=     9 aa     0.802464       -0.574396        -1.23722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72617968     iterations=    10 aa    -0.877372E-01    0.361401        -1.90698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65535004     iterations=     6 aa     -1.62100         2.16688        0.836982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85802455     iterations=    15 aa     -1.68797        0.458292       -0.366314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33950818     iterations=    13 aa     0.652733        0.475099       -0.516226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71125552     iterations=     9 aa     -1.51470        -1.83735        0.872203    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95712914     iterations=    10 aa     0.234700         2.68433        0.562890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86282598     iterations=    12 aa     -1.64321        0.200155       -0.630878E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71323188     iterations=    11 aa     0.380006        0.101973         2.71399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94447587     iterations=     9 aa      1.58080       -0.802751       -0.965651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95712914     iterations=    10 aa    -0.591670        0.544812        -2.74331    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68463690     iterations=    11 aa     -1.95468         2.01632         1.53497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81287618     iterations=    15 aa    -0.189013         1.65893        0.520985    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68463690     iterations=    16 aa      2.25043       -0.892861        -1.17327    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.68463690     iterations=     9 aa    -0.326942       -0.997502        0.994427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37522828     iterations=    12 aa      1.07296        0.506859         2.38613    
guidesymopt> BEST orientation guidesym value     -20.68463690     for aa     -1.954675701         2.016317008         1.534970121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1162412     RMS=    0.7544084341E-02
guidesymcheck> mean and sd:         0.4301888896        0.3170182334 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478976276        0.3421753814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5682835905        2.0101533391       -3.6835924831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63054 E=    -119.332501970330     steps=  118 RMS= 0.59133E-02 Markov E=    -120.116241202428     t=     3800.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63055 E=    -119.604212178586     steps=  105 RMS= 0.61649E-02 Markov E=    -120.116241202428     t=     3800.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63056 E=    -120.109603158710     steps=   92 RMS= 0.67557E-02 Markov E=    -120.116241202428     t=     3800.1
guidesymopt> initial guidesym value for identity orientation=    -19.64319803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30191202    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30191202     iterations=    20 aa     -1.25430        -2.01674        0.174793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80480851     iterations=     9 aa     -1.14077        0.429186        -1.97497    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80480851     iterations=     7 aa      2.27851       -0.782770        -1.16076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06938658     iterations=     8 aa      2.06908         1.52216       -0.302669E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90510286     iterations=     8 aa      1.01887        -1.65873        0.869828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90510286     iterations=    13 aa     -2.26624       -0.377312        -1.67429    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86610604     iterations=    10 aa     0.502750        -2.28936         1.86161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22976790     iterations=    12 aa     0.886911       -0.267706         1.01335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22976790     iterations=    17 aa     -2.44183       -0.741081         1.09284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81286341     iterations=     9 aa      2.16514       -0.371329         1.88535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29714997     iterations=    15 aa     -2.44921        0.811040        -1.22085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01452352     iterations=    16 aa      1.25770         1.31516         1.27971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81717793     iterations=     9 aa     0.892525        -2.23277       -0.434258E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74753493     iterations=     8 aa    -0.546871         2.06815        0.723409E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01452352     iterations=     9 aa    -0.409703        -1.95314         2.12864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01452352     iterations=    11 aa     0.955447        -1.61383        -1.44544    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01452352     iterations=    11 aa      1.39924         1.06901         1.05903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99658110     iterations=     9 aa     -1.11788        0.237107         1.54838    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01452352     iterations=    18 aa     -1.23136        0.986916       -0.991870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22529706     iterations=     8 aa     -1.09773        -1.80809        0.474964    
guidesymopt> BEST orientation guidesym value     -20.80480851     for aa      2.278512671       -0.7827698520        -1.160756837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1096032     RMS=    0.6755654657E-02
guidesymcheck> mean and sd:         0.4047210751        0.3103682290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.6629463379        1.6629463379       -3.6117393120
guidesymcheck> mean and sd:         0.4272115585        0.3334722796 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63057 E=    -118.359430055840     steps=   76 RMS= 0.71324E-02 Markov E=    -120.109603158710     t=     3800.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63058 E=    -119.506887739093     steps=  105 RMS= 0.70617E-02 Markov E=    -120.109603158710     t=     3800.3
guidesymopt> initial guidesym value for identity orientation=    -19.81356476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96976387    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.97399119     iterations=    10 aa    -0.736602        -1.90696         1.63170    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53302639     iterations=    13 aa     -2.43036       -0.561117         1.05176    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60747855     iterations=    12 aa    -0.860472        0.494685        0.546605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85013888     iterations=     7 aa     0.345974         1.58182        0.516503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26950005     iterations=     9 aa     0.395348       -0.451684        0.293118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13226435     iterations=    11 aa      1.86781        -2.05910       -0.145570    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83003836     iterations=    15 aa    -0.514912       -0.887345        0.472878    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37885135     iterations=    15 aa      1.01998        0.239378        -1.05372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79376300     iterations=    11 aa     0.883184        -1.51391        0.198560    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83003836     iterations=    11 aa     0.152544        -1.14967         1.65494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13226435     iterations=    11 aa    -0.409571        -2.92052       -0.509044    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83003836     iterations=    22 aa    -0.760959       -0.673016       -0.112349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88904238     iterations=    17 aa      1.13890       -0.687030         2.14170    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83003836     iterations=    21 aa     -2.69794         1.39463         1.60993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60747855     iterations=     7 aa     0.257984E-01    -2.28913       -0.822296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24131555     iterations=    13 aa     -1.22390        0.373225         1.62636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91732155     iterations=    14 aa    -0.825254         2.97864       -0.203649    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53302639     iterations=    16 aa     -1.23597       -0.844297        -3.05415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53302639     iterations=    19 aa     -2.37736        -1.04952         1.19320    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83003836     iterations=    20 aa      2.24802        0.120033       -0.837307    
guidesymopt> BEST orientation guidesym value     -20.83003836     for aa     0.1525436345        -1.149667751         1.654938530     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.5068877     RMS=    0.7061723441E-02
guidesymcheck> mean and sd:         0.4145028597        0.3324745653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4338043634        0.3998212453 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.7331453751        2.6171441320       -2.8668897403
      54        1.8449216068        2.6612788713       -2.9960854877
guidesymcheck> suggest replacing atom       54 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63059 E=     -118.7636217253 steps=   92 RMS= 0.66913E-02                               t=     3800.4
guidesymcheck> suggest replacing atom        4 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63060 E=     -119.7411808962 steps=   93 RMS= 0.60699E-02                               t=     3800.4
guidesymcheck> new minimum improves the energy from     -119.5068877     to     -119.7411809    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63061 E=    -119.653985544637     steps=  125 RMS= 0.74744E-02 Markov E=    -119.741180896184     t=     3800.5
guidesymopt> initial guidesym value for identity orientation=    -19.80072463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40497021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43119646     iterations=    10 aa     -1.01740        -1.05380         2.74901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05480887     iterations=    10 aa     -3.48589        0.122515       -0.272538    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94545089     iterations=    15 aa     -1.11643       -0.118179        -1.23722    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43119646     iterations=    18 aa    -0.110678         1.05515        -1.30340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80048110     iterations=     8 aa     0.542402         2.43872         1.58998    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94545089     iterations=     8 aa      2.01167        0.738248       -0.524162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22088333     iterations=     8 aa      1.20180        0.883165        -1.32598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43119646     iterations=     8 aa      1.78167        -1.23424        0.168990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40365303     iterations=    13 aa    -0.570442         1.14269         2.34877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88741226     iterations=    10 aa    -0.533882E-01    -3.17952        0.159549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99340341     iterations=    13 aa     -1.70810       -0.731600        -2.34160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94462971     iterations=    13 aa    -0.848786         1.56098         1.28001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80199945     iterations=     8 aa     0.992654         2.68090        0.512013E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40365303     iterations=    12 aa      1.02594        0.942483E-01    -1.16672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12143854     iterations=    12 aa     -1.45770       -0.784878        0.258709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87830248     iterations=    10 aa      1.56237       -0.846310        0.178710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31721180     iterations=     7 aa      1.48525       -0.810895       -0.730598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31866078     iterations=    10 aa     0.397397         2.46410       -0.897426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12143854     iterations=     7 aa     0.692536        -2.18293         2.11694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43119646     iterations=     8 aa    -0.788032E-01    -2.33018       -0.934775    
guidesymopt> BEST orientation guidesym value     -20.94545089     for aa      2.011666428        0.7382476779       -0.5241617345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7411809     RMS=    0.7474367731E-02
guidesymcheck> mean and sd:         0.3961421872        0.3195619868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4731233179        1.4731233179       -3.6434116144
guidesymcheck> mean and sd:         0.3857980976        0.2985492076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3414198812        1.3669686850       -3.5928221630
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63062 E=    -120.126980509199     steps=  138 RMS= 0.64765E-02 Markov E=    -119.741180896184     t=     3800.6
guidesymopt> initial guidesym value for identity orientation=    -19.87634714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13904752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96433435     iterations=     7 aa     -3.04229       -0.221002        0.493220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11159657     iterations=    15 aa     -1.20413         1.35682        0.587561E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90142134     iterations=     8 aa     -1.75923         1.28241         2.09798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03541544     iterations=    18 aa    -0.978852        -1.07968       -0.963690    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32063516     iterations=    16 aa     0.744859       -0.317971        0.845829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96433435     iterations=     9 aa      3.03543        0.659899       -0.508728    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40602440     iterations=    24 aa      2.42817        0.240127         1.01176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19372898     iterations=     9 aa    -0.206309         1.95211        -1.87838    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20885138     iterations=    18 aa     -1.12143         1.15266        -2.71957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37401795     iterations=     9 aa    -0.490549E-01    0.866153       -0.793061    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20885138     iterations=    18 aa     0.900842         1.89817        0.420915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05778334     iterations=    11 aa      1.02200       -0.569351         1.09425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40602440     iterations=    14 aa    -0.606645        0.698068        0.533627E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13904752     iterations=    14 aa     0.103644       -0.528731E-01    0.387980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29026016     iterations=     6 aa     -1.77996        0.614192         2.17285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03541544     iterations=    14 aa    -0.148748        -1.38005        0.779340E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11159657     iterations=    13 aa      1.54295        0.432802         1.84645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81302756     iterations=     8 aa     -1.27776        -2.06949        -1.92432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24689591     iterations=    22 aa     0.817158        -1.95712        -1.70380    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24689591     iterations=    15 aa      1.71197        0.289176        0.148115    
guidesymopt> BEST orientation guidesym value     -21.20885138     for aa     0.9008416196         1.898172940        0.4209148623     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1269805     RMS=    0.6476465895E-02
guidesymcheck> mean and sd:         0.3625352545        0.3260461163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3583953340        1.3583953340       -3.7958104049
guidesymcheck> mean and sd:         0.3699452579        0.3622976337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8577719716        2.7480641734       -3.3402751686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63063 E=    -119.164543066225     steps=  129 RMS= 0.59249E-02 Markov E=    -120.126980509199     t=     3800.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63064 E=    -119.572172233459     steps=   62 RMS= 0.59498E-02 Markov E=    -120.126980509199     t=     3800.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63065 E=    -119.639440722307     steps=   76 RMS= 0.63660E-02 Markov E=    -120.126980509199     t=     3800.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63066 E=    -119.547698485889     steps=   74 RMS= 0.78950E-02 Markov E=    -120.126980509199     t=     3800.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63067 E=    -119.332623548216     steps=  100 RMS= 0.76060E-02 Markov E=    -120.126980509199     t=     3800.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63068 E=    -118.726157146061     steps=  102 RMS= 0.68696E-02 Markov E=    -120.126980509199     t=     3801.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63069 E=    -119.592521974676     steps=   74 RMS= 0.63125E-02 Markov E=    -120.126980509199     t=     3801.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63070 E=    -120.415696540365     steps=  110 RMS= 0.68471E-02 Markov E=    -120.126980509199     t=     3801.1
guidesymopt> initial guidesym value for identity orientation=    -20.07988298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49224001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05364841     iterations=     9 aa    -0.988629       -0.465433       -0.596773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22494754     iterations=    14 aa      1.11632        -1.03140        -1.03009    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65148007     iterations=    14 aa      1.99016         2.12986         1.56321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64282345     iterations=    10 aa    -0.483163         1.17502         2.36460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31351696     iterations=    10 aa    -0.111125        0.328104        -1.60704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09232072     iterations=    12 aa     -2.03757       -0.615840        0.606934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80076631     iterations=    12 aa      2.41668         1.62701        -1.46582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65148007     iterations=    22 aa    -0.968880        -2.20740        -1.14420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64118811     iterations=     9 aa      1.06147       -0.594483        -1.87681    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05364841     iterations=     8 aa     -1.07087       -0.310088       -0.880009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49224001     iterations=    12 aa     0.307274         2.37237       -0.604623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09232072     iterations=     9 aa     0.770569       -0.835345        -1.10963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57744504     iterations=    12 aa     0.681710        0.444517E-01    -1.19282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63644826     iterations=    10 aa      1.08546        -1.61816        -1.42891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57744504     iterations=    12 aa     0.718614       -0.333906        -2.14556    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05364841     iterations=     9 aa     -1.19031        0.512700E-01    -1.45476    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05364841     iterations=    10 aa    -0.773058       -0.746174       -0.655947E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05364841     iterations=    12 aa      1.00863         1.82730        0.361571    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23662272     iterations=    10 aa    -0.881667         2.99540       -0.167270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21211689     iterations=    10 aa      1.56396         1.88882        0.689358    
guidesymopt> BEST orientation guidesym value     -21.05364841     for aa     -1.190311365        0.5126999068E-01    -1.454757139     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4156965     RMS=    0.6847058446E-02
guidesymcheck> mean and sd:         0.4316483686        0.4043165049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.4209059870        2.4209059870       -3.6462302744
guidesymcheck> mean and sd:         0.3977726510        0.3181136465 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63071 E=    -119.951618049304     steps=  123 RMS= 0.55186E-02 Markov E=    -120.415696540365     t=     3801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63072 E=    -119.510172067834     steps=   63 RMS= 0.73622E-02 Markov E=    -120.415696540365     t=     3801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63073 E=    -120.415224543657     steps=   71 RMS= 0.69299E-02 Markov E=    -120.415696540365     t=     3801.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63074 E=    -120.415783054290     steps=   58 RMS= 0.59921E-02 Markov E=    -120.415224543657     t=     3801.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63075 E=    -120.415815765240     steps=   67 RMS= 0.52038E-02 Markov E=    -120.415783054290     t=     3801.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63076 E=    -119.479837876086     steps=  102 RMS= 0.59183E-02 Markov E=    -120.415815765240     t=     3801.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63077 E=    -120.415157196009     steps=   74 RMS= 0.76187E-02 Markov E=    -120.415815765240     t=     3801.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63078 E=    -118.215734463806     steps=   80 RMS= 0.79677E-02 Markov E=    -120.415157196009     t=     3801.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63079 E=    -120.357579344929     steps=  140 RMS= 0.67595E-02 Markov E=    -120.415157196009     t=     3801.5
guidesymopt> initial guidesym value for identity orientation=    -20.21637222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91252399    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35910275     iterations=     9 aa     0.988153E-01   -0.997934E-01    -1.96114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67536001     iterations=    12 aa    -0.905301        0.587884        -2.76862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39656534     iterations=     8 aa    -0.865791         1.74556        -1.45237    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07148201     iterations=    11 aa      2.22014        0.519975E-01   -0.938129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07148201     iterations=    11 aa    -0.522741       -0.944848        0.447700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52432433     iterations=    11 aa    -0.546749        -2.26628        -1.80368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04712399     iterations=    16 aa     0.850210       -0.325509        0.611106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60400111     iterations=    10 aa     -1.17823       -0.771411        0.852716    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07148201     iterations=     7 aa     -1.04740       -0.363945       -0.869089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04712399     iterations=    27 aa     0.130767       -0.968865        -1.37778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76209244     iterations=    10 aa     0.742836        0.614890        0.592966E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65079906     iterations=    15 aa     0.540617        -2.28981        0.970939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04712399     iterations=    12 aa     0.529547         2.46303        -1.07154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67536001     iterations=    15 aa      2.57118       -0.926117        -1.00674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16201743     iterations=    10 aa    -0.991047        -2.63236        0.968888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91252399     iterations=    16 aa     -1.14917       -0.207064         2.04076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67536001     iterations=    16 aa     0.268215       -0.825907         1.85887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13991909     iterations=     9 aa     -1.31656        -1.95803         1.32779    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48938456     iterations=    14 aa     0.606135E-01     2.13288         1.82035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04712399     iterations=    18 aa     0.968432        0.696692         2.40598    
guidesymopt> BEST orientation guidesym value     -21.07148201     for aa      2.220141547        0.5199749783E-01   -0.9381289399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3575793     RMS=    0.6759482519E-02
guidesymcheck> mean and sd:         0.3972109340        0.3252404655 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4021781082        0.3490889267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9014933982        2.4326550894       -3.7003190252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63080 E=    -120.384482581452     steps=   92 RMS= 0.65624E-02 Markov E=    -120.357579344929     t=     3801.6
guidesymopt> initial guidesym value for identity orientation=    -20.25357564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38246918    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79188813     iterations=    11 aa     0.922249        0.400296       -0.797344    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68612797     iterations=    14 aa     0.983882        0.609813        0.176629    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06022051     iterations=    18 aa    -0.741455         2.19906       -0.597133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87945763     iterations=    18 aa     0.221479        -1.16983         1.74587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52835559     iterations=    10 aa     0.518918        0.393570       -0.153548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05585952     iterations=     8 aa     0.323825       -0.619569        0.600264    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06022051     iterations=     8 aa     -2.36569       -0.642487        0.949894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79188813     iterations=     6 aa    -0.776524        -2.05389        0.416361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28216310     iterations=    10 aa     0.504734        -1.32525         1.17701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28216310     iterations=    14 aa      2.09919        0.291188        -1.46307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15277233     iterations=    12 aa      1.09994       -0.135259        0.121772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48973253     iterations=     9 aa      2.77093        0.165663        0.645901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83183413     iterations=     9 aa     0.497611        -2.40104         1.16279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83183413     iterations=     8 aa     -1.57240        -1.48952        0.975041E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87945763     iterations=    14 aa     -1.12744       -0.106485E-01    -1.40482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89085754     iterations=    11 aa     -1.05365        0.139038         1.54375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28216310     iterations=     9 aa     -1.55156       -0.243294        -1.78554    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06022051     iterations=     8 aa     -2.37538       -0.481080        0.892634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37261118     iterations=    13 aa     -1.79023        0.468310         1.84843    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87945763     iterations=    11 aa     -1.18181         2.21719         1.35243    
guidesymopt> BEST orientation guidesym value     -21.06022051     for aa     -2.375379924       -0.4810804836        0.8926336655     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3844826     RMS=    0.6562379942E-02
guidesymcheck> mean and sd:         0.4460637315        0.3610132226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7461942484        1.7461942484       -3.5313468106
guidesymcheck> mean and sd:         0.4694273494        0.3868715666 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9241653845        3.3948294476       -3.2592862606
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63081 E=    -120.141333854525     steps=   88 RMS= 0.65595E-02 Markov E=    -120.384482581452     t=     3801.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63082 E=    -120.381932364997     steps=   70 RMS= 0.54904E-02 Markov E=    -120.384482581452     t=     3801.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63083 E=    -119.613037318271     steps=  123 RMS= 0.64872E-02 Markov E=    -120.381932364997     t=     3801.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63084 E=    -120.382059172100     steps=   72 RMS= 0.58186E-02 Markov E=    -120.381932364997     t=     3801.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63085 E=    -119.622434911816     steps=   96 RMS= 0.68744E-02 Markov E=    -120.382059172100     t=     3801.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63086 E=    -119.576113346253     steps=   88 RMS= 0.67570E-02 Markov E=    -120.382059172100     t=     3802.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63087 E=    -119.268249971789     steps=   96 RMS= 0.68230E-02 Markov E=    -120.382059172100     t=     3802.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63088 E=    -120.020422813966     steps=   64 RMS= 0.69749E-02 Markov E=    -120.382059172100     t=     3802.1
guidesymopt> initial guidesym value for identity orientation=    -20.23590622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59470737    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68561265     iterations=    15 aa     0.836962        -2.02589       -0.125794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26973417     iterations=    11 aa      1.60385       -0.356936       -0.280531    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13768559     iterations=     7 aa      1.48680        -2.48519        0.987914E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59470737     iterations=    11 aa     0.123932       -0.754643E-01    -1.69909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59470737     iterations=     9 aa     0.114014       -0.105208        -2.09490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05764255     iterations=     8 aa    -0.852576        0.139057         2.82023    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81421137     iterations=     8 aa     0.896838       -0.265248        0.811024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82007586     iterations=    11 aa      1.55532       -0.860894        0.674674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40934975     iterations=     8 aa      1.38764         2.02706        0.185682    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82600422     iterations=    13 aa     -2.36625        -1.09809         1.32840    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85894680     iterations=    17 aa    -0.852576        -2.01279        0.466164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68561265     iterations=    15 aa      2.03467        -1.01279        0.667410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62893257     iterations=     7 aa     0.158057         1.06043        -1.52112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05925600     iterations=    11 aa      2.02611       -0.398707         1.98844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82600422     iterations=    10 aa    -0.261715        -1.06800        -1.65556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56613643     iterations=    19 aa    -0.957067E-01     2.35711        0.926028    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85894680     iterations=    14 aa     -1.55762        -1.47994       -0.666324E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56613643     iterations=    12 aa     -1.07221        0.662105        -2.34984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68561265     iterations=    24 aa      2.00199        -1.06109        0.640628    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09803681     iterations=    11 aa     0.250191         1.48169         1.32778    
guidesymopt> BEST orientation guidesym value     -20.85894680     for aa    -0.8525763872        -2.012790377        0.4661635004     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0204228     RMS=    0.6974856662E-02
guidesymcheck> mean and sd:         0.4404424945        0.2858275610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508283063        0.2931418475 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63089 E=    -119.825092741326     steps=  125 RMS= 0.67635E-02 Markov E=    -120.020422813966     t=     3802.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63090 E=    -119.295109145311     steps=  134 RMS= 0.57610E-02 Markov E=    -120.020422813966     t=     3802.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63091 E=    -118.740941529262     steps=   96 RMS= 0.67140E-02 Markov E=    -120.020422813966     t=     3802.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63092 E=    -119.014592828856     steps=  169 RMS= 0.63587E-02 Markov E=    -120.020422813966     t=     3802.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63093 E=    -119.943520418699     steps=  104 RMS= 0.55121E-02 Markov E=    -120.020422813966     t=     3802.5
guidesymopt> initial guidesym value for identity orientation=    -20.13859643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23974612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80326919     iterations=     5 aa     0.578402         1.65397        0.576908    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35146539     iterations=    13 aa     -1.33736       -0.994896         1.09994    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77694503     iterations=    10 aa    -0.489144       -0.985237        -2.07943    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92022507     iterations=     8 aa      1.00433        -2.30837         1.21187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77694503     iterations=    11 aa     -1.92543         1.21088        0.362658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70087114     iterations=    11 aa     -1.13443       -0.266743         1.89736    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92022507     iterations=    12 aa     0.806131E-02     1.05197         1.40723    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35146539     iterations=    15 aa     -1.36422       -0.936575         1.04270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77694503     iterations=    10 aa     -1.09495       -0.828889        -2.86910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00606156     iterations=     9 aa    -0.283934        0.419739       -0.880346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16409250     iterations=     7 aa     0.466912         1.69262       -0.179851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84569993     iterations=    17 aa      2.31890       -0.317836       -0.907278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77694503     iterations=     8 aa     0.975973         2.31376        -1.05349    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73540381     iterations=     7 aa     0.214273       -0.891415        -1.14829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77694503     iterations=    16 aa     -1.55384         1.62841        0.992149E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89322354     iterations=     9 aa      1.08297       -0.553617         2.00011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13900953     iterations=     8 aa    -0.411615       -0.176540E-01    -2.20192    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33234993     iterations=     6 aa    -0.627358         1.41506        -1.83820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89322354     iterations=    11 aa     -1.36169       -0.211388        -2.49377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30125566     iterations=    12 aa     0.848192         1.16869       -0.445493    
guidesymopt> BEST orientation guidesym value     -20.92022507     for aa     0.8061310194E-02     1.051967200         1.407230065     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9435204     RMS=    0.5512072739E-02
guidesymcheck> mean and sd:         0.4539542086        0.3087988039 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4276288742        0.2893061723 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63094 E=    -120.553505472814     steps=  168 RMS= 0.77740E-02 Markov E=    -119.943520418699     t=     3802.6
guidesymopt> initial guidesym value for identity orientation=    -20.09754894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68525599    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09161790     iterations=     9 aa    -0.371046       -0.775419         1.97326    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79094248     iterations=    11 aa     -2.34903       -0.224376       -0.755766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50713488     iterations=    12 aa     0.885641         1.98224        0.520347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50161668     iterations=    16 aa     0.490783E-01    -1.15443         1.76990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50161668     iterations=    16 aa    -0.245053        -1.04457         1.28397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25044008     iterations=    19 aa     -1.74591        -2.52257       -0.466185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25044008     iterations=    13 aa     -3.02854        -1.17393       -0.444122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68525599     iterations=    28 aa      1.04690       -0.108057         1.54296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00846889     iterations=    11 aa     0.666082         2.03890       -0.193317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68525599     iterations=    17 aa     0.540317         2.30828       -0.910883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25044008     iterations=    19 aa     -3.29458        0.850007       -0.240959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25044008     iterations=     7 aa     -2.08832        -2.29999       -0.475944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24773334     iterations=    13 aa      1.56467       -0.123542       -0.100739    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19773769     iterations=     8 aa    -0.786306E-01    -2.26679         1.80534    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70387597     iterations=    14 aa     -1.03482        0.210591        0.988801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45575043     iterations=    22 aa     0.977600E-01   -0.934234        -1.52354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16245572     iterations=    11 aa    -0.640051        0.244587         1.15963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25802861     iterations=     8 aa     0.943761        -1.24987         1.06800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25802861     iterations=     8 aa      2.26955        0.947587E-01    -2.05189    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50161668     iterations=    32 aa    -0.713454         1.52971        -3.05650    
guidesymopt> BEST orientation guidesym value     -20.79094248     for aa     -2.349027596       -0.2243756736       -0.7557659121     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5535055     RMS=    0.7774042055E-02
guidesymcheck> mean and sd:         0.4159431608        0.2932853862 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334666375        0.3083496952 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63095 E=    -119.219833998803     steps=  111 RMS= 0.71511E-02 Markov E=    -120.553505472814     t=     3802.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63096 E=    -120.551485769840     steps=  115 RMS= 0.70941E-02 Markov E=    -120.553505472814     t=     3802.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63097 E=    -120.468946189603     steps=   77 RMS= 0.64464E-02 Markov E=    -120.551485769840     t=     3802.8
guidesymopt> initial guidesym value for identity orientation=    -20.22510005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58670833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28559934     iterations=     8 aa     -1.72178        0.798142         1.98618    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92832799     iterations=    30 aa      1.05070        -2.33547         1.12512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92832799     iterations=    16 aa      1.32175        -2.26529         1.19829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31509107     iterations=    11 aa      2.19538        -2.14052        0.229226E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79526025     iterations=     8 aa     -1.01508        0.312135        0.845167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65681755     iterations=    13 aa     -2.19098        0.748807        0.737653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43093811     iterations=    19 aa    -0.623517         1.81815        -1.80260    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58670833     iterations=    10 aa      1.61804         1.35996       -0.146060E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79526025     iterations=    14 aa    -0.206495E-01     1.13204        -1.42479    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92832799     iterations=    10 aa     0.688056        0.573098       -0.254343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27902895     iterations=     8 aa      1.36129        -2.27348       -0.894922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34814788     iterations=    19 aa     -2.28259        -1.06649         1.88695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09729752     iterations=     8 aa      2.68045       -0.314550        -1.50257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30433774     iterations=     9 aa      1.12457        0.769903        0.757916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90450818     iterations=     7 aa    -0.780070         1.19837        0.306610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58670833     iterations=    14 aa      2.04222        0.669867       -0.466106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79526025     iterations=    12 aa    -0.871542E-01     1.11255        -1.31825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09729752     iterations=    10 aa      2.61642       -0.301789E-01    -1.44042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79526025     iterations=    12 aa      1.66578        -1.30640        0.117527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28559934     iterations=     7 aa    -0.527009         1.45183        0.822512    
guidesymopt> BEST orientation guidesym value     -20.92832799     for aa      1.050696931        -2.335473862         1.125122390     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4689462     RMS=    0.6446415300E-02
guidesymcheck> mean and sd:         0.4120693251        0.2916469735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3314266569        1.3314266569       -3.0939296264
guidesymcheck> mean and sd:         0.4251695967        0.3144714870 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4829473204        1.9702812004       -3.5357212628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63098 E=    -119.244911555697     steps=   89 RMS= 0.65730E-02 Markov E=    -120.468946189603     t=     3802.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63099 E=    -119.563657661972     steps=  113 RMS= 0.65199E-02 Markov E=    -120.468946189603     t=     3803.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63100 E=    -118.957279771428     steps=   81 RMS= 0.57244E-02 Markov E=    -120.468946189603     t=     3803.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63101 E=    -118.775539210948     steps=   97 RMS= 0.75952E-02 Markov E=    -120.468946189603     t=     3803.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63102 E=    -120.571174223473     steps=   73 RMS= 0.77779E-02 Markov E=    -120.468946189603     t=     3803.1
guidesymopt> initial guidesym value for identity orientation=    -20.28991177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42849256    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04600761     iterations=    16 aa     -2.18977         1.72397        -1.31963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45232227     iterations=     8 aa     0.250895E-01     2.83056       -0.294668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83365911     iterations=    11 aa    -0.638666       -0.791116        0.373322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02462939     iterations=    11 aa    -0.974722        0.367949        0.676450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24427295     iterations=     8 aa      1.60069        -2.07939       -0.913066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30327910     iterations=    11 aa    -0.958767        0.186418        -2.59932    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02462939     iterations=     8 aa    -0.992415E-01     1.10919        -1.35604    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73302851     iterations=    11 aa     0.337084       -0.780294       -0.894985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55205267     iterations=     9 aa      2.12269         1.31209        -1.54537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42467010     iterations=     9 aa     0.505167        -1.60544        0.696086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02462939     iterations=     8 aa     -1.02840        0.252329        0.894367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31762616     iterations=     9 aa     0.438180        -1.64628         2.00310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55205267     iterations=     6 aa     0.497645         2.03973       -0.746830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84666768     iterations=    10 aa      1.20892         2.20755        -1.18422    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04600761     iterations=    22 aa    -0.564744        -2.23807        0.513069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73302851     iterations=    11 aa     0.703119       -0.426703        0.268527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02462939     iterations=    16 aa     -1.05418        0.186027         1.01334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51160507     iterations=    17 aa    -0.174489         1.60815       -0.190143E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51160507     iterations=     9 aa    -0.730750        -1.42439       -0.939471    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42467010     iterations=     9 aa     0.175319        -1.64189        0.395996    
guidesymopt> BEST orientation guidesym value     -21.04600761     for aa     -2.189767268         1.723971356        -1.319629297     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5711742     RMS=    0.7777912925E-02
guidesymcheck> mean and sd:         0.4111741037        0.2883157356 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266654819        0.3099508351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3612531539        1.8311692497       -3.5279621668
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63103 E=    -120.577277053880     steps=   61 RMS= 0.58443E-02 Markov E=    -120.571174223473     t=     3803.2
guidesymopt> initial guidesym value for identity orientation=    -20.31061498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84441912    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50502564     iterations=    19 aa     0.107812        0.990163E-01    -1.68833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74352389     iterations=     8 aa      2.28303       -0.396993        -1.00864    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50502564     iterations=     9 aa     0.144919        0.718099E-01    -2.25282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80041582     iterations=    15 aa     -2.57825        -1.55335        -1.63198    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39057534     iterations=     8 aa     -1.38860       -0.669740        -2.52046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80041582     iterations=    20 aa      2.15229       -0.379322        0.661286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37031507     iterations=     6 aa    -0.769685         1.56519        -1.81518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37031507     iterations=    14 aa    -0.634292        -1.63389         1.83541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71842624     iterations=    19 aa     0.925546       -0.343688         1.04834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44057460     iterations=    11 aa      1.95941        0.806548         1.55843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68029990     iterations=    10 aa    -0.410881E-01   -0.850609         1.46495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33388431     iterations=    12 aa     -2.58446         1.19465        0.154516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42155859     iterations=    15 aa     0.891461        -1.51647        -1.52672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80041582     iterations=    18 aa      1.74449        -1.19780        0.163564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66640795     iterations=     9 aa    -0.299701         2.97639        0.471005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50502564     iterations=     6 aa     0.131981        0.824751E-01    -2.05633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50502564     iterations=     8 aa     -3.11363       -0.276425       -0.202290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35108947     iterations=     9 aa     0.704310        -1.50550        0.910180    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80041582     iterations=    19 aa      1.24983         1.08577        -2.90630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74352389     iterations=    11 aa      1.83873         1.08557       -0.228598    
guidesymopt> BEST orientation guidesym value     -20.84441912     for aa     0.2169956761        0.9032925274        0.8317352291     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5772771     RMS=    0.5844315007E-02
guidesymcheck> mean and sd:         0.4477193454        0.3295643729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5484579849        1.5484579849       -3.5491736093
guidesymcheck> mean and sd:         0.4257826494        0.2791057936 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63104 E=    -119.786209589256     steps=  130 RMS= 0.67247E-02 Markov E=    -120.577277053880     t=     3803.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63105 E=    -119.527630550099     steps=  151 RMS= 0.59530E-02 Markov E=    -120.577277053880     t=     3803.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63106 E=    -120.601462476372     steps=   75 RMS= 0.49641E-02 Markov E=    -120.577277053880     t=     3803.4
guidesymopt> initial guidesym value for identity orientation=    -20.24803200    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43742423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22481869     iterations=    10 aa     0.323608        -2.74779       -0.857681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21334650     iterations=     6 aa      2.45409        0.945976       -0.584224    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58292488     iterations=    12 aa      1.22342        -1.14046        -1.10196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57474864     iterations=     8 aa     0.180030       -0.470642         2.39395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37319750     iterations=    12 aa      1.09832         1.76094        -1.31921    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01496835     iterations=    23 aa      1.06972       -0.390593        -2.42787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22481869     iterations=     7 aa    -0.630183       -0.334018         1.46996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27132956     iterations=     9 aa    -0.119927         1.45040        0.532522    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01496835     iterations=    14 aa     0.925121        0.172723        -1.46202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80035702     iterations=    13 aa     -1.12182        0.441660        -1.90382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42546433     iterations=    11 aa     0.412907       -0.954712E-01     1.08864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00594488     iterations=    19 aa     0.864088         1.20389        -2.54063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58292488     iterations=    13 aa      1.53474        0.356857        0.422839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37319750     iterations=     7 aa    -0.268899        -1.35346        -1.05845    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01496835     iterations=    18 aa     0.420892        -2.38660        0.772160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22481869     iterations=     7 aa     0.196116        0.938990        -2.85024    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01496835     iterations=     9 aa     0.894763        0.234020        -1.33040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00594488     iterations=    10 aa      1.27780        -1.66474       -0.214994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00594488     iterations=    19 aa      1.50977        -1.44744       -0.314226E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80035702     iterations=    11 aa    -0.472550       -0.921631        0.755338    
guidesymopt> BEST orientation guidesym value     -21.01496835     for aa      1.069718900       -0.3905932426        -2.427871858     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6014625     RMS=    0.4964130800E-02
guidesymcheck> mean and sd:         0.4189429653        0.3117668728 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.3583353164        1.3583353164       -3.2350674290
      13        1.6048455516        1.6048455516       -3.5369991937
guidesymcheck> suggest replacing atom       13 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63107 E=     -120.0195614505 steps=   96 RMS= 0.65606E-02                               t=     3803.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63108 E=     -120.8813719372 steps=   90 RMS= 0.62599E-02                               t=     3803.6
guidesymcheck> mean and sd:         0.4035079847        0.2802324019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.2837962581        2.8886418098       -3.3086302526
guidesymcheck> new minimum improves the energy from     -120.6014625     to     -120.8813719    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63109 E=    -120.996023279619     steps=   86 RMS= 0.51695E-02 Markov E=    -120.881371937208     t=     3803.6
guidesymopt> initial guidesym value for identity orientation=    -20.12775089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67327820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37197258     iterations=     9 aa     0.297787       -0.580629       -0.547745    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91678359     iterations=    11 aa     -2.06424        -1.13795       -0.476988    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37197258     iterations=     9 aa      2.48662         1.78878        -1.01282    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14260304     iterations=    10 aa     -1.37265         2.79772       -0.502134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32344929     iterations=    11 aa     -1.35538         1.86366         1.65948    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29713444     iterations=    18 aa     0.403068        -1.76991        -2.40183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47740034     iterations=    10 aa      1.19027       -0.108430E-01     1.25435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37197258     iterations=    11 aa     0.143654E-01   -0.704257        -1.41946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35916973     iterations=    11 aa      1.13394        -1.27260        -1.27803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68696346     iterations=    20 aa      2.06379        0.771815         1.26189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20169742     iterations=    10 aa      2.65179         1.45286       -0.941229E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12230665     iterations=     8 aa     -3.06557       -0.117416        0.529910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35203247     iterations=    15 aa     0.309808         2.38242        0.623341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32344929     iterations=     8 aa      1.38939         1.24772       -0.209936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47740034     iterations=    14 aa    -0.165456        -1.27264        -1.74081    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24327341     iterations=    10 aa      1.97937         1.16634        -1.80298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22755479     iterations=     9 aa    -0.551427        0.508978       -0.479837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36930286     iterations=     7 aa     -1.14186       -0.595511        -2.76589    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78723874     iterations=    11 aa     0.470839        0.581985        0.319737    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67327820     iterations=    14 aa      1.57632        -1.41153        0.658123E-01
guidesymopt> BEST orientation guidesym value     -20.91678359     for aa     -2.064241474        -1.137946539       -0.4769884494     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9960233     RMS=    0.5169519546E-02
guidesymcheck> mean and sd:         0.4128673020        0.3313832867 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.4072516596        1.4072516596       -3.6166264564
       3        1.6888818347        1.6888818347       -3.7960002161
guidesymcheck> suggest replacing atom        3 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63110 E=     -120.0740685299 steps=   75 RMS= 0.72198E-02                               t=     3803.7
guidesymcheck> suggest replacing atom       20 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63111 E=     -120.8225444080 steps=  155 RMS= 0.63261E-02                               t=     3803.8
guidesymcheck> mean and sd:         0.4452713165        0.3783313945 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0310971522        3.7199789869       -3.5863928708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63112 E=    -120.298607573040     steps=   69 RMS= 0.67353E-02 Markov E=    -120.996023279619     t=     3803.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63113 E=    -120.142688498276     steps=   65 RMS= 0.74135E-02 Markov E=    -120.996023279619     t=     3803.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63114 E=    -119.843872622837     steps=  117 RMS= 0.61891E-02 Markov E=    -120.996023279619     t=     3803.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63115 E=    -121.242086378196     steps=   87 RMS= 0.68758E-02 Markov E=    -120.996023279619     t=     3804.0
guidesymopt> initial guidesym value for identity orientation=    -19.95256172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34482419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55326511     iterations=    18 aa     -2.04623        -1.81161        -1.84171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34330495     iterations=    14 aa     -2.08872        -1.27859         1.17595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13636292     iterations=    12 aa     -2.84090        0.202123        0.337300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29489228     iterations=     8 aa     0.140702E-01    -1.11931         1.67995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29947769     iterations=     9 aa      1.11841         2.13800        -1.07868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29479214     iterations=     7 aa     -1.45689       -0.983642        -2.16428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20431446     iterations=    11 aa    -0.508017       -0.245493E-02     1.33612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11297939     iterations=    12 aa     -1.37711        0.334491       -0.589576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13773638     iterations=     9 aa      3.10613        0.301939        0.195926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21676084     iterations=    12 aa     -1.84652        0.428547       -0.759488    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94606321     iterations=    13 aa    -0.163034        0.953997         1.65718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55326511     iterations=    17 aa     0.608672        -1.92518       -0.724522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34330495     iterations=    10 aa     0.454264       -0.928721        -1.01823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30845235     iterations=    10 aa      1.91582        0.761779       -0.623462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55326511     iterations=    15 aa    -0.781653        0.909015       -0.266208    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94606321     iterations=    12 aa     0.221909        0.852986        0.872051    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94606321     iterations=    15 aa    -0.875050        0.886775         2.74009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30845235     iterations=    10 aa     -1.18285       -0.266692        -1.14926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25839789     iterations=    14 aa    -0.576544       -0.604938       -0.773057E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94606321     iterations=    13 aa     -2.24172       -0.719516       -0.549302    
guidesymopt> BEST orientation guidesym value     -20.94606321     for aa     0.2219089400        0.8529859014        0.8720506364     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2420864     RMS=    0.6875758091E-02
guidesymcheck> mean and sd:         0.4054014244        0.3280219537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5339088303        1.5339088303       -3.7085096725
guidesymcheck> mean and sd:         0.3604968391        0.2323201453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63116 E=    -121.164681291104     steps=   64 RMS= 0.69065E-02 Markov E=    -121.242086378196     t=     3804.0
guidesymopt> initial guidesym value for identity orientation=    -19.96964010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41582623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17589421     iterations=    17 aa     0.155283        -1.14197         1.94309    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01108223     iterations=    10 aa    -0.346680        0.278688       -0.607749    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49124535     iterations=    11 aa    -0.324890         1.19867        -1.07218    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49124535     iterations=    16 aa      2.10230        0.149343        0.971071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95357905     iterations=    11 aa     0.352765        0.244358         2.73758    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49124535     iterations=    11 aa    -0.412368         1.15346       -0.935686    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.49124535     iterations=    11 aa     -1.17363        -1.17564         2.48875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33108989     iterations=     8 aa    -0.547507         1.76617       -0.125696    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70091569     iterations=    10 aa     -1.36641        -1.94392        0.101383    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41582623     iterations=    27 aa     -1.41556         1.63264       -0.355500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49124535     iterations=    21 aa     -1.15223        0.344823        0.711244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95575349     iterations=    13 aa      2.34602        0.841456       -0.427711E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41582623     iterations=     9 aa     -2.03327        -1.37495         1.22451    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17449969     iterations=     8 aa     -1.29512        0.108440        -1.63603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09718484     iterations=    10 aa     -1.89545       -0.341916E-03   -0.442448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13246718     iterations=    11 aa    -0.276795       -0.134131        0.521177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91024026     iterations=     8 aa     -1.25836        0.571971       -0.832887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88544495     iterations=     9 aa     -1.69205       -0.182504        0.308808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14072141     iterations=    17 aa      2.49336       -0.244424       -0.848527    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70091569     iterations=     7 aa    -0.862461        -2.23938        0.333200    
guidesymopt> BEST orientation guidesym value     -20.70091569     for aa     -1.366407363        -1.943921253        0.1013831529     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1646813     RMS=    0.6906477643E-02
guidesymcheck> mean and sd:         0.4594651866        0.4981772909 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.9619923001        1.9619923001       -3.0102814188
       3        3.0362882161        3.0362882161       -3.6527522928
guidesymcheck> suggest replacing atom        3 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63117 E=     -119.7126299608 steps=   98 RMS= 0.55479E-02                               t=     3804.1
guidesymcheck> suggest replacing atom       56 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63118 E=     -120.4926361970 steps=   96 RMS= 0.72752E-02                               t=     3804.2
guidesymcheck> mean and sd:         0.4501969026        0.4666643919 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        2.1445233550        5.1808115710       -3.5734424192
      56        2.4525350871        4.4145273872       -2.9511627119
guidesymcheck> suggest replacing atom       56 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63119 E=     -119.8671247303 steps=   71 RMS= 0.59600E-02                               t=     3804.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63120 E=     -119.6401128580 steps=   48 RMS= 0.67825E-02                               t=     3804.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63121 E=    -118.652787800638     steps=  116 RMS= 0.75218E-02 Markov E=    -121.164681291104     t=     3804.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63122 E=    -119.648620428250     steps=   73 RMS= 0.76498E-02 Markov E=    -121.164681291104     t=     3804.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63123 E=    -121.130408251658     steps=   77 RMS= 0.71556E-02 Markov E=    -121.164681291104     t=     3804.4
guidesymopt> initial guidesym value for identity orientation=    -20.00107280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01141507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02660970     iterations=    13 aa     0.571983        -2.12773        -1.61173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38584277     iterations=     8 aa    -0.694141       -0.453637       -0.488685    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00425957     iterations=     9 aa     0.127548        0.740514E-01    -1.39893    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45606872     iterations=    11 aa     0.956278       -0.925889        -2.92869    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06303394     iterations=     9 aa     -1.51334         2.37303       -0.305883E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09877113     iterations=    12 aa     -1.37628        0.821053        -2.34088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14178871     iterations=    15 aa     -2.08793         1.27965        -1.80798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16455654     iterations=    20 aa    -0.486971E-01    0.585191        -3.23172    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27993047     iterations=    18 aa    -0.766476        -2.21729        -1.45387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27993047     iterations=    17 aa      2.11310        0.627861         1.20277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18466582     iterations=    12 aa    -0.980980        0.396222        0.315430    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23015619     iterations=    10 aa    -0.338768        -1.39045        -2.03269    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17286791     iterations=    10 aa    -0.544919        0.201624        -2.31088    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38507873     iterations=    15 aa    -0.314202        -1.02638        -2.29964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38507873     iterations=    14 aa     0.890557        0.553754         2.20049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01141507     iterations=    10 aa     0.294807E-01    0.113890E-01     1.01384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44240368     iterations=     9 aa     0.633350        0.439130       -0.497440    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02660970     iterations=    10 aa      1.20381         1.69859         1.38622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06303394     iterations=    11 aa     0.415243        0.256485         2.94319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18973441     iterations=    18 aa    -0.455563        0.377335E-02     1.04788    
guidesymopt> BEST orientation guidesym value     -20.45606872     for aa     0.9562782105       -0.9258885023        -2.928693510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1304083     RMS=    0.7155584546E-02
guidesymcheck> mean and sd:         0.4735272861        0.3980595444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.3652254290        2.3652254290       -3.1682967003
guidesymcheck> mean and sd:         0.4140113843        0.2673001431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63124 E=    -119.352079123028     steps=   72 RMS= 0.79156E-02 Markov E=    -121.130408251658     t=     3804.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63125 E=    -119.106782065538     steps=  114 RMS= 0.76005E-02 Markov E=    -121.130408251658     t=     3804.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63126 E=    -120.425057918108     steps=   81 RMS= 0.69019E-02 Markov E=    -121.130408251658     t=     3804.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63127 E=    -121.131750653190     steps=   63 RMS= 0.71814E-02 Markov E=    -121.130408251658     t=     3804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63128 E=    -119.951822686852     steps=   75 RMS= 0.78903E-02 Markov E=    -121.131750653190     t=     3804.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63129 E=    -120.259695103413     steps=  117 RMS= 0.64500E-02 Markov E=    -121.131750653190     t=     3804.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63130 E=    -119.552550139627     steps=  153 RMS= 0.63905E-02 Markov E=    -121.131750653190     t=     3804.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63131 E=    -121.015276219300     steps=   94 RMS= 0.54317E-02 Markov E=    -121.131750653190     t=     3804.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63132 E=    -120.718498747066     steps=   80 RMS= 0.78445E-02 Markov E=    -121.131750653190     t=     3804.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63133 E=    -120.053855460181     steps=   80 RMS= 0.68970E-02 Markov E=    -121.131750653190     t=     3805.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63134 E=    -120.345435101113     steps=   76 RMS= 0.67004E-02 Markov E=    -121.131750653190     t=     3805.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63135 E=    -120.749801227051     steps=   73 RMS= 0.65369E-02 Markov E=    -121.131750653190     t=     3805.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63136 E=    -119.657634708491     steps=  136 RMS= 0.59675E-02 Markov E=    -121.131750653190     t=     3805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63137 E=    -121.131899184758     steps=  133 RMS= 0.76922E-02 Markov E=    -121.131750653190     t=     3805.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63138 E=    -119.850473526376     steps=  160 RMS= 0.63519E-02 Markov E=    -121.131899184758     t=     3805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63139 E=    -121.132891974025     steps=   70 RMS= 0.73098E-02 Markov E=    -121.131899184758     t=     3805.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63140 E=    -120.764496919995     steps=   96 RMS= 0.60087E-02 Markov E=    -121.132891974025     t=     3805.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63141 E=    -120.822433359884     steps=  112 RMS= 0.71255E-02 Markov E=    -121.132891974025     t=     3805.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63142 E=    -121.236655628494     steps=  141 RMS= 0.65628E-02 Markov E=    -121.132891974025     t=     3805.5
guidesymopt> initial guidesym value for identity orientation=    -20.20627305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27614943    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69129991     iterations=    14 aa     0.558838        0.546960       -0.284626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44206447     iterations=    17 aa      1.48310        -1.59547       -0.344801E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37051068     iterations=     7 aa     -2.10079        0.240817         1.92361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04317674     iterations=     7 aa     -2.43257       -0.491884        -1.52671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41209214     iterations=    14 aa      2.10905         1.03733       -0.677355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55262265     iterations=    11 aa     0.958191E-01    -1.04612        -1.58844    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69129991     iterations=    11 aa     0.951298       -0.729923        -2.92045    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69129991     iterations=    16 aa     -1.08344        -2.10632        0.165535    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10644807     iterations=    16 aa    -0.781899E-02    0.274353         2.28244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55262265     iterations=    19 aa      1.00044        0.549953         2.04043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48214444     iterations=     8 aa      2.02970         1.34080       -0.358764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00440378     iterations=    10 aa      2.60446       -0.280866        0.428162E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29314420     iterations=    11 aa     0.747632        -1.17868        0.406956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48214444     iterations=    11 aa     0.489532E-01     2.47012        0.523602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14209660     iterations=     8 aa     0.299355       -0.943366        0.827157E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55262265     iterations=    13 aa     -1.36385         1.76336       -0.328570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48214444     iterations=    11 aa     -1.59067         2.20456        0.991920    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55262265     iterations=    17 aa     0.902178         2.45470        -1.27041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26159376     iterations=    14 aa    -0.735878         1.42798        -1.65375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41209214     iterations=    11 aa      1.56732         1.64875       -0.317827    
guidesymopt> BEST orientation guidesym value     -20.69129991     for aa     -1.083439267        -2.106315789        0.1655349306     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2366556     RMS=    0.6562805408E-02
guidesymcheck> mean and sd:         0.4818048850        0.4492882026 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        2.0154140590        2.0154140590       -3.7067618572
       5        2.1936739255        2.1936739255       -3.4744827714
guidesymcheck> suggest replacing atom        5 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63143 E=     -121.0024149829 steps=   71 RMS= 0.71228E-02                               t=     3805.6
guidesymcheck> suggest replacing atom       35 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63144 E=     -119.6284349367 steps=   72 RMS= 0.62430E-02                               t=     3805.7
guidesymcheck> mean and sd:         0.4563783254        0.4064914555 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.4719511165        2.6380900321       -3.5551205403
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63145 E=    -121.104508405858     steps=   83 RMS= 0.76652E-02 Markov E=    -121.236655628494     t=     3805.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63146 E=    -120.382184938955     steps=  126 RMS= 0.70674E-02 Markov E=    -121.236655628494     t=     3805.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63147 E=    -118.445610028839     steps=  172 RMS= 0.67710E-02 Markov E=    -121.236655628494     t=     3805.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63148 E=    -120.702449738722     steps=  150 RMS= 0.69004E-02 Markov E=    -121.236655628494     t=     3805.9
guidesymopt> initial guidesym value for identity orientation=    -20.15498752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20679662    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96923993     iterations=     8 aa     0.931002         1.04483         1.13703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80587476     iterations=     6 aa     -1.57884        -2.15234        -1.03334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20267279     iterations=    14 aa     0.630625        0.977258        0.110814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15932280     iterations=     7 aa     -1.19799       -0.851624         2.25103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86705086     iterations=    12 aa      1.69380        0.445850        0.512376    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34310529     iterations=    17 aa    -0.331862        0.804402         1.95141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13794617     iterations=     9 aa      1.97551        0.733402       -0.358230    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.34310529     iterations=     8 aa    -0.309834        0.805374         1.90661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03954755     iterations=    11 aa     0.414650       -0.110299         2.21682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03807040     iterations=     7 aa    -0.281458        -1.44821       -0.504250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15932280     iterations=     9 aa     -1.17569        0.126563         1.02447    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46941196     iterations=    18 aa     0.902399         1.14507         2.82468    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.46941196     iterations=    12 aa      2.09150         1.99939        -1.48240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13794617     iterations=    12 aa    -0.728079       -0.768574        0.290903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20267279     iterations=    14 aa    -0.974747        -1.72646        0.158117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00042369     iterations=    13 aa     0.982478        0.734997        0.323869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26892325     iterations=    22 aa      2.63436        -1.41010         1.42801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72796132     iterations=     9 aa      1.92631        0.139394        -1.47927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19423330     iterations=     7 aa     0.525748       -0.727579         2.23265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20679662     iterations=    11 aa     -3.14752        0.100296        0.800907E-01
guidesymopt> BEST orientation guidesym value     -20.46941196     for aa     0.9023987321         1.145070606         2.824679834     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7024497     RMS=    0.6900441224E-02
guidesymcheck> mean and sd:         0.5169683804        0.4016313316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.8224366127        1.8224366127       -3.2975973420
guidesymcheck> mean and sd:         0.4939978956        0.4090408306 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        2.3703570411        3.1358701113       -3.5736537308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63149 E=    -120.601815504106     steps=   74 RMS= 0.59341E-02 Markov E=    -120.702449738722     t=     3806.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63150 E=    -120.656435797215     steps=  102 RMS= 0.50808E-02 Markov E=    -120.702449738722     t=     3806.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63151 E=    -118.905489480893     steps=  146 RMS= 0.69561E-02 Markov E=    -120.702449738722     t=     3806.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63152 E=    -119.837712764125     steps=   87 RMS= 0.61461E-02 Markov E=    -120.702449738722     t=     3806.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63153 E=    -119.965702875080     steps=   83 RMS= 0.74659E-02 Markov E=    -120.702449738722     t=     3806.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63154 E=    -120.773277046779     steps=   67 RMS= 0.74003E-02 Markov E=    -120.702449738722     t=     3806.3
guidesymopt> initial guidesym value for identity orientation=    -20.05690355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13412484    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84217164     iterations=     9 aa      1.59051       -0.341320       -0.712526    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26456612     iterations=    11 aa     -2.00305        0.450687         1.75830    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13596118     iterations=    15 aa      1.67914         1.30175        0.120671E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60434339     iterations=    10 aa    -0.914264        -3.02952         1.53290    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60434339     iterations=    14 aa    -0.905018        -3.03599         1.53235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13150677     iterations=     7 aa     -2.47665         1.00852        0.243695    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.60434339     iterations=    11 aa     0.718897       -0.654343       -0.648560E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26456612     iterations=    11 aa     -2.27824       -0.138361         2.06379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77472556     iterations=    11 aa      1.47953        -1.43647        0.915054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27728976     iterations=    13 aa     -2.18265        -1.82130        -1.75236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94036243     iterations=    10 aa    -0.679436       -0.232061       -0.257003    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13150677     iterations=    15 aa    -0.901288        -3.16109        0.729438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13596118     iterations=     8 aa    -0.458957       -0.947281        0.855857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26456612     iterations=    11 aa     -1.61532       -0.825903        -1.87284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26456612     iterations=    11 aa      1.14206         1.41014        -1.16622    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13596118     iterations=     7 aa     -1.08405        0.716067        -2.19919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91588745     iterations=     7 aa      1.60844        -2.83205       -0.593910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82381615     iterations=     7 aa     0.675303E-01     1.02687       -0.646826    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13596118     iterations=    15 aa     -1.10291        0.601798        -2.05635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85780648     iterations=    11 aa    -0.627329         1.96010       -0.314480E-01
guidesymopt> BEST orientation guidesym value     -20.60434339     for aa    -0.9050180217        -3.035986887         1.532348544     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7732770     RMS=    0.7400304437E-02
guidesymcheck> mean and sd:         0.4678317821        0.3541667736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6054870089        1.6054870089       -3.5747195831
guidesymcheck> mean and sd:         0.5038817467        0.3939401234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8394721474        2.3054179883       -3.6572011156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63155 E=    -120.878225708710     steps=  229 RMS= 0.75905E-02 Markov E=    -120.773277046779     t=     3806.4
guidesymopt> initial guidesym value for identity orientation=    -19.81055088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55850433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88253098     iterations=    16 aa      2.72116       -0.510135        0.703755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04128002     iterations=    15 aa    -0.837459        0.229162        -2.21214    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89452935     iterations=    15 aa     -1.37064       -0.992682        -2.45351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89919393     iterations=    14 aa     0.997310        -2.40280        0.862022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04128002     iterations=    14 aa    -0.293472       -0.633442        0.463015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03236766     iterations=    17 aa     -1.12266       -0.649119E-01    -1.23584    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83264487     iterations=    13 aa    -0.836854       -0.283413         1.15295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06281534     iterations=     9 aa     0.505313        0.819216        0.327502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03603942     iterations=     9 aa    -0.701611       -0.559847       -0.411697    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.55850433     iterations=    14 aa     -2.32104       -0.867086         1.22257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02489138     iterations=    19 aa    -0.175041        0.181361        -3.57206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79551030     iterations=    19 aa     0.735334         1.18781         1.33632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02000349     iterations=    10 aa    -0.414716        0.958147       -0.504434    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55850433     iterations=     8 aa     0.926705       -0.403831        0.721041    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06281534     iterations=    13 aa     0.357521        -2.33709        0.947761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69600177     iterations=     8 aa    -0.609813        0.714365        0.955279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69721447     iterations=     7 aa      2.40744       -0.426583E-01     1.64494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97189555     iterations=     6 aa     -1.35738       -0.838838       -0.662894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03603942     iterations=    17 aa     0.277359       -0.992314         1.75465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79551030     iterations=    20 aa     -1.86457        0.452749       -0.641028    
guidesymopt> BEST orientation guidesym value     -20.55850433     for aa     0.1384908248        -1.041887506        -1.157995454     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8782257     RMS=    0.7590454488E-02
guidesymcheck> mean and sd:         0.4464834126        0.3329475757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4434269582        0.3409448967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5178772619        1.5979242221       -3.2129331277
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63156 E=    -118.486845365732     steps=  115 RMS= 0.72402E-02 Markov E=    -120.878225708710     t=     3806.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63157 E=    -119.415506068289     steps=  120 RMS= 0.70695E-02 Markov E=    -120.878225708710     t=     3806.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63158 E=    -119.984107308556     steps=  152 RMS= 0.70248E-02 Markov E=    -120.878225708710     t=     3806.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63159 E=    -120.430608670723     steps=   76 RMS= 0.75521E-02 Markov E=    -120.878225708710     t=     3806.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63160 E=    -120.061122789278     steps=  102 RMS= 0.77452E-02 Markov E=    -120.878225708710     t=     3806.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63161 E=    -119.284910786929     steps=   95 RMS= 0.74395E-02 Markov E=    -120.878225708710     t=     3806.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63162 E=    -120.878903843009     steps=   57 RMS= 0.71024E-02 Markov E=    -120.878225708710     t=     3806.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63163 E=    -120.019373286870     steps=  121 RMS= 0.51322E-02 Markov E=    -120.878903843009     t=     3807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63164 E=    -119.494099037055     steps=  115 RMS= 0.61685E-02 Markov E=    -120.878903843009     t=     3807.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63165 E=    -119.104779559073     steps=  139 RMS= 0.78901E-02 Markov E=    -120.878903843009     t=     3807.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63166 E=    -120.879191101140     steps=   69 RMS= 0.75166E-02 Markov E=    -120.878903843009     t=     3807.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63167 E=    -119.815506832044     steps=   83 RMS= 0.75487E-02 Markov E=    -120.879191101140     t=     3807.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63168 E=    -120.879220867125     steps=   85 RMS= 0.65356E-02 Markov E=    -120.879191101140     t=     3807.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63169 E=    -120.099280379050     steps=   85 RMS= 0.65149E-02 Markov E=    -120.879220867125     t=     3807.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63170 E=    -120.047893598322     steps=  102 RMS= 0.78530E-02 Markov E=    -120.879220867125     t=     3807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63171 E=    -120.879521826755     steps=   81 RMS= 0.57711E-02 Markov E=    -120.879220867125     t=     3807.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63172 E=    -120.878453985598     steps=   88 RMS= 0.75133E-02 Markov E=    -120.879521826755     t=     3807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63173 E=    -120.364218135720     steps=   66 RMS= 0.73593E-02 Markov E=    -120.878453985598     t=     3807.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63174 E=    -120.228046149299     steps=  161 RMS= 0.72210E-02 Markov E=    -120.878453985598     t=     3807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63175 E=    -120.146658718321     steps=  140 RMS= 0.66177E-02 Markov E=    -120.878453985598     t=     3807.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63176 E=    -120.697939674481     steps=  147 RMS= 0.65667E-02 Markov E=    -120.878453985598     t=     3807.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63177 E=    -119.945877356128     steps=   99 RMS= 0.75100E-02 Markov E=    -120.878453985598     t=     3807.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63178 E=    -119.853933003336     steps=   96 RMS= 0.75359E-02 Markov E=    -120.878453985598     t=     3807.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63179 E=    -120.524055777484     steps=   72 RMS= 0.64828E-02 Markov E=    -120.878453985598     t=     3807.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63180 E=    -120.557836343702     steps=   89 RMS= 0.74586E-02 Markov E=    -120.878453985598     t=     3807.9
guidesymopt> initial guidesym value for identity orientation=    -19.67318679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53675622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69498215     iterations=    12 aa     0.379103       -0.254187        -2.31855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02741715     iterations=     9 aa    -0.490426E-01    0.964848        -1.21718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85055977     iterations=    12 aa      2.68566         1.66382        0.878985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57241337     iterations=    19 aa     -1.50028        0.823156       -0.144830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07700387     iterations=    14 aa      2.44911        0.495082       -0.590281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81695291     iterations=    10 aa    -0.110571       -0.960464E-01   -0.172319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99913334     iterations=    11 aa      2.22169         1.61542         1.87438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18992359     iterations=    13 aa     -2.31583        0.508411        -1.11404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.57241337     iterations=     8 aa     -1.75895       -0.209380        0.769989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78323056     iterations=    13 aa     0.801611        -1.40233        -2.13809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01013993     iterations=    10 aa     -1.14839        -2.26504        -1.34682    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53675622     iterations=    14 aa      1.34851         2.19031        -1.33600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81695291     iterations=     7 aa    -0.164968        0.159498        -3.13175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59289509     iterations=     4 aa      1.93546         1.48679        0.766169    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07700387     iterations=    10 aa     0.776413         2.31134        0.352634    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.53675622     iterations=    22 aa    -0.676410        -1.11245        -2.33853    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53675622     iterations=    18 aa    -0.254647        -1.12198        -1.78172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80159606     iterations=     9 aa      3.09805        -1.00035        0.108135E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96176915     iterations=    15 aa     0.520489        0.925140        -1.82519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17977825     iterations=    10 aa      1.29034        -1.15978         1.44945    
guidesymopt> BEST orientation guidesym value     -20.53675622     for aa    -0.2546473485        -1.121976441        -1.781716542     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5578363     RMS=    0.7458595834E-02
guidesymcheck> mean and sd:         0.4390399393        0.2985462353 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4433908084        0.3104914654 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4014568372        2.0814594397       -3.6488994646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63181 E=    -120.045705714048     steps=  107 RMS= 0.60934E-02 Markov E=    -120.557836343702     t=     3808.0
guidesymopt> initial guidesym value for identity orientation=    -19.87390242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26523575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82794012     iterations=    12 aa     0.116698         1.92536       -0.626087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33393842     iterations=     8 aa    -0.600143        -1.97134        -1.22497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86174757     iterations=     9 aa    -0.159570E-01    -1.03053        0.432809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19598884     iterations=    14 aa    -0.212103       -0.730219        0.877251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15889073     iterations=    12 aa      2.08488       -0.329354         2.34814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09575228     iterations=    16 aa      1.38111        -2.81283       -0.546423    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72304085     iterations=    18 aa     0.976652E-01   -0.999407        -1.22902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33393842     iterations=    16 aa     0.304438         1.39366        -1.41745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29389759     iterations=    16 aa     0.876303        -2.05446       -0.312386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79272940     iterations=    15 aa     0.627081        -1.03335        -1.93168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97548801     iterations=    10 aa     0.901328E-01    -1.19605       -0.121005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83309842     iterations=     7 aa    -0.619239        -1.91695        -1.68422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15889073     iterations=    14 aa     -2.51614        0.400124E-02     2.23065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97577773     iterations=     8 aa     0.627382E-01    0.799649         1.58588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29389759     iterations=    10 aa    -0.725391        0.585501        0.379362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13767414     iterations=    13 aa     -2.28968        0.476142         2.37323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97577773     iterations=    13 aa     0.624320        0.354996       -0.273959    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90754468     iterations=     6 aa     0.857500         1.33675        0.174453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98884763     iterations=     6 aa    -0.998540         1.04650       -0.837976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09575228     iterations=     9 aa    -0.350358       -0.646700E-01   -0.767634    
guidesymopt> BEST orientation guidesym value     -20.72304085     for aa     0.9766518391E-01   -0.9994065567        -1.229021076     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0457057     RMS=    0.6093431886E-02
guidesymcheck> mean and sd:         0.4213125612        0.2974814351 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4226196555        0.2895517348 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63182 E=    -119.822793694196     steps=   92 RMS= 0.58664E-02 Markov E=    -120.045705714048     t=     3808.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63183 E=    -120.346752549207     steps=   89 RMS= 0.74398E-02 Markov E=    -120.045705714048     t=     3808.2
guidesymopt> initial guidesym value for identity orientation=    -19.93412490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73807222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42452597     iterations=    11 aa    -0.452726        0.923653       -0.611945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14131692     iterations=    15 aa    -0.766229        -1.31611       -0.806562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42452597     iterations=    17 aa    -0.448048        0.926574       -0.621642    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73807222     iterations=     9 aa      1.79759         2.20604        -1.36863    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14131692     iterations=    18 aa      2.23913        0.142420        -2.02015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23897199     iterations=    16 aa      2.11853        0.447554         1.44154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47656642     iterations=    12 aa     0.907642        0.501783       -0.564433    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73807222     iterations=    12 aa    -0.932467E-01    -1.04826        -1.83429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95570043     iterations=    15 aa     0.629678E-01   -0.123148E-01    -2.09922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18132355     iterations=     7 aa      2.31858        0.347313       -0.552037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14131692     iterations=    25 aa    -0.259588E-01    -1.47001        0.166018E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73807222     iterations=    10 aa     -2.35190       -0.640212E-01    0.722462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47656642     iterations=     5 aa     0.327400E-01     1.10935         1.31488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14966127     iterations=    12 aa    -0.254644        0.135163        -1.28895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89226718     iterations=    14 aa      1.52248        0.973557        -1.87829    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14131692     iterations=    12 aa      2.17105        0.276477        -1.95524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14966127     iterations=     6 aa    -0.260746       -0.658474E-01    0.172415    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73807222     iterations=     9 aa     -2.22919        0.514158        0.467198    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73807222     iterations=    11 aa     -1.56981         1.61020       -0.143399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97370936     iterations=     6 aa     0.141181       -0.722448         1.33169    
guidesymopt> BEST orientation guidesym value     -20.73807222     for aa      1.797591270         2.206042010        -1.368630198     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3467525     RMS=    0.7439829855E-02
guidesymcheck> mean and sd:         0.4343085592        0.3235058209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6792153948        1.6792153948       -3.3568679896
guidesymcheck> mean and sd:         0.4073162806        0.2763370986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5625005085        2.5656964275       -3.6041731717
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63184 E=    -119.729616693280     steps=   89 RMS= 0.68392E-02 Markov E=    -120.346752549207     t=     3808.3
guidesymopt> initial guidesym value for identity orientation=    -19.72827198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58283567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37619778     iterations=     8 aa     0.403344        -2.16538       -0.639201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76089261     iterations=     8 aa    -0.936609        0.352524       -0.699852    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58283567     iterations=    12 aa    -0.658307         2.21588       -0.654128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37619778     iterations=    18 aa    -0.305871        -2.28962       -0.975390    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58283567     iterations=    13 aa      1.00218        0.558415         2.15347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68428981     iterations=     9 aa    -0.200716         1.90026         1.09838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78077934     iterations=    19 aa    -0.388938       -0.597398        -1.11841    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58283567     iterations=    20 aa     0.143587       -0.992064        -1.39980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19803240     iterations=    14 aa    -0.111031       -0.696506        0.972543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37619778     iterations=     9 aa     -1.33938        -2.15743        -1.34897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20387293     iterations=    10 aa     0.218421         1.26983        0.865855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20387293     iterations=    15 aa     -2.13940        0.259767        -1.31274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68170491     iterations=    10 aa     -2.56851        0.256315         1.22852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19803240     iterations=     9 aa    -0.834932        0.413489        -2.59350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85098590     iterations=    20 aa    -0.532639        -1.90341         1.00248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25111197     iterations=     6 aa     0.715148         1.51734       -0.355578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70202003     iterations=     7 aa    -0.782715        -1.40545        0.212013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23014464     iterations=    25 aa     -2.26458       -0.644571E-01   -0.917986    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58283567     iterations=     9 aa     0.200129       -0.967830        -1.28989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82907509     iterations=    10 aa      1.54731        -1.35959         1.41628    
guidesymopt> BEST orientation guidesym value     -20.58283567     for aa     0.2001293613       -0.9678298348        -1.289890304     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7296167     RMS=    0.6839166243E-02
guidesymcheck> mean and sd:         0.4008373059        0.2291662232 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4426837963        0.2991992318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.3526704823        1.9378383335       -3.1153919620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63185 E=    -119.886019672316     steps=  124 RMS= 0.68753E-02 Markov E=    -119.729616693280     t=     3808.4
guidesymopt> initial guidesym value for identity orientation=    -19.71940839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17327789    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09067945     iterations=    17 aa     0.706301         1.01671        0.106400    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22831267     iterations=    11 aa     -1.30786        -2.24875         1.39951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88843690     iterations=    19 aa      2.42882         1.21856        0.473586E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09067945     iterations=    12 aa     -1.20819        -1.47207       -0.256055E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65807619     iterations=    11 aa     -1.65183         1.49161        0.120235    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65807619     iterations=     9 aa    -0.532091        -1.03459        -2.19397    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99323170     iterations=     7 aa     0.932509         1.50782        -1.05788    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65807619     iterations=    12 aa     0.551641       -0.735819       -0.155211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25452540     iterations=    12 aa      1.21794         1.72855        0.980121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81070447     iterations=    13 aa      2.36208        -1.68611        0.330496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99323170     iterations=    27 aa     -2.17126        0.627276E-02     1.96533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25452540     iterations=    15 aa     0.385458         2.31409         1.46128    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.65807619     iterations=    19 aa    -0.858360       -0.979221        -2.61252    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65807619     iterations=     9 aa    -0.182980         2.31068       -0.691846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15570032     iterations=    10 aa      2.08106        0.375716E-01     1.19461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90491115     iterations=     8 aa     0.924015         2.37647         1.72735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32214895     iterations=    25 aa    -0.577362       -0.723948        0.243742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99323170     iterations=    11 aa    -0.315033         1.62790        0.548611E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01917151     iterations=    19 aa      2.59856       -0.423994        -1.35424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89798311     iterations=     7 aa     -1.07684         1.43171        -2.05346    
guidesymopt> BEST orientation guidesym value     -20.65807619     for aa     0.5516410204       -0.7358194413       -0.1552112281     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8860197     RMS=    0.6875341720E-02
guidesymcheck> mean and sd:         0.4494499379        0.3062750492 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547552424        0.3368531804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5545502303        2.8573582025       -2.9984356039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63186 E=    -119.590977997604     steps=   91 RMS= 0.65464E-02 Markov E=    -119.886019672316     t=     3808.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63187 E=    -119.706520252417     steps=  143 RMS= 0.53265E-02 Markov E=    -119.886019672316     t=     3808.5
guidesymopt> initial guidesym value for identity orientation=    -19.88555132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28764311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.41860911     iterations=    12 aa     0.482864         1.50123        0.503440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84537383     iterations=    18 aa    -0.957488E-01     1.13403        0.907440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23337244     iterations=    17 aa      1.41885        -1.59930       -0.711671E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28764311     iterations=    13 aa     -2.21189        0.472447        0.670931    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28764311     iterations=    10 aa      1.09196        0.947705E-01     1.64383    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28764311     iterations=    14 aa    -0.304788        -1.09937        -1.86838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23337244     iterations=    11 aa    -0.357600        -2.31781        -1.03969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02608858     iterations=    21 aa     -1.05564        0.422813        -2.46315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49800021     iterations=     9 aa      1.60579        0.996721         1.73064    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.51333406     iterations=    11 aa     -2.56928       -0.915820       -0.778921    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23337244     iterations=    20 aa    -0.531259E-02    -2.28219       -0.889165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23337244     iterations=    12 aa     -1.15974       -0.408389         2.01808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71120933     iterations=     8 aa    -0.579464         1.61513        -2.03175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02608858     iterations=     9 aa     0.479881       -0.911248         2.04540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63258124     iterations=     7 aa    -0.135990         2.08950         1.62675    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.28764311     iterations=    15 aa     0.314691       -0.940695       -0.797999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07517589     iterations=    15 aa     0.712667        0.508324         2.27730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23337244     iterations=    20 aa     0.426152         1.16079        -2.04408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07517589     iterations=    14 aa    -0.131051       -0.847323        -2.18375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62092684     iterations=    12 aa     0.765550E-01    0.812040        0.947754    
guidesymopt> BEST orientation guidesym value     -20.28764311     for aa     -2.211890642        0.4724465729        0.6709314092     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7065203     RMS=    0.5326549082E-02
guidesymcheck> mean and sd:         0.5118583423        0.4475355915 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.0949401352        2.0949401352       -3.3379244984
      30        2.2575684982        2.2575684982       -3.2729559648
guidesymcheck> suggest replacing atom       30 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63188 E=     -119.5396141491 steps=   59 RMS= 0.62408E-02                               t=     3808.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63189 E=     -119.2444751213 steps=   47 RMS= 0.75726E-02                               t=     3808.7
guidesymcheck> mean and sd:         0.4636017916        0.3956752138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.1945751121        4.2895152473       -2.8771101734
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63190 E=    -120.101008599258     steps=  150 RMS= 0.71719E-02 Markov E=    -119.706520252417     t=     3808.7
guidesymopt> initial guidesym value for identity orientation=    -19.72094782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32963030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.62873922     iterations=    20 aa    -0.139077         1.36725         1.03170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29344295     iterations=    14 aa    -0.265957         2.22969       -0.771577    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32963030     iterations=    13 aa     0.458994        -1.05888         2.19246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87095724     iterations=    11 aa    -0.670011        -2.22791        0.771566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71343155     iterations=    11 aa     -1.85607         1.76092         1.09993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80462632     iterations=    13 aa     -1.83944        -1.29912       -0.500487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86115809     iterations=     8 aa    -0.352759       -0.199481E-01     1.86041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75786187     iterations=    11 aa     0.899009         1.33231         1.15969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21569053     iterations=     7 aa     -2.46959       -0.697458        0.812492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72218454     iterations=     7 aa    -0.600520        0.364271         1.16548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65091322     iterations=    11 aa      1.24518        -1.27606        0.820795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55896247     iterations=    12 aa     0.212181E-01    0.497526        0.545980    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13841109     iterations=    17 aa      2.45885       -0.193659        0.491452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80544228     iterations=    12 aa    -0.890938        0.984561        -1.21288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07223988     iterations=    11 aa     0.203306E-01   -0.166389        -2.91804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66447145     iterations=    13 aa     0.908101        0.721949        0.216125E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49660683     iterations=    14 aa     0.823674        -2.32120        0.503544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54326867     iterations=    12 aa     0.295106E-01    -1.03670       -0.943256E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85911790     iterations=    13 aa    -0.420824         1.51530        0.614884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13841109     iterations=    10 aa      1.46301         2.63027         1.15367    
guidesymopt> BEST orientation guidesym value     -20.32963030     for aa     -1.003458874       -0.7012360332E-02    -1.429393129     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1010086     RMS=    0.7171901789E-02
guidesymcheck> mean and sd:         0.4736359594        0.3951048677 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.9022067811        1.9022067811       -3.2226757429
      13        1.9312488163        1.9312488163       -3.5200461501
guidesymcheck> suggest replacing atom       13 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63191 E=     -119.4130376971 steps=   94 RMS= 0.78858E-02                               t=     3808.8
guidesymcheck> suggest replacing atom        1 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63192 E=     -119.3590277718 steps=   76 RMS= 0.57675E-02                               t=     3808.9
guidesymcheck> mean and sd:         0.4675970514        0.3530126587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.9594212226        2.4100136597       -3.3518150379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63193 E=    -118.556986299219     steps=   74 RMS= 0.73149E-02 Markov E=    -120.101008599258     t=     3808.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63194 E=    -119.465567307429     steps=  136 RMS= 0.67927E-02 Markov E=    -120.101008599258     t=     3809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63195 E=    -120.101232951963     steps=   77 RMS= 0.66800E-02 Markov E=    -120.101008599258     t=     3809.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63196 E=    -119.778837888752     steps=   75 RMS= 0.76093E-02 Markov E=    -120.101232951963     t=     3809.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63197 E=    -120.352909645357     steps=   94 RMS= 0.66376E-02 Markov E=    -120.101232951963     t=     3809.1
guidesymopt> initial guidesym value for identity orientation=    -19.83261388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52748026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30705711     iterations=    12 aa    -0.845490         1.99050       -0.439887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30705711     iterations=    10 aa     -2.26388        0.736408E-01    0.864384    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52748026     iterations=    18 aa      2.18446        0.617976       -0.558958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30705711     iterations=    12 aa     -2.29957       -0.807072         1.22066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11709537     iterations=    13 aa      1.35158        -1.92080       -0.313910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69269528     iterations=     6 aa      2.32156        0.795332         2.18739    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97908182     iterations=    14 aa     -2.22870         1.03791        -1.03326    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16146181     iterations=     7 aa     0.118837       -0.346069E-01    0.359457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30705711     iterations=    14 aa     0.391791       -0.958526       -0.710743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76080465     iterations=     8 aa     0.770922         1.21087        -1.56780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67598334     iterations=    13 aa      2.57919         1.46953        0.481239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78345179     iterations=    17 aa    -0.133960         1.73768        -2.31644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16146181     iterations=    11 aa     0.110414       -0.544455E-01    0.104193E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.57897823     iterations=    15 aa     -2.42512        0.721307         1.26950    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52748026     iterations=    13 aa      2.38250       -0.267944       -0.943138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30705711     iterations=    10 aa    -0.203940        -1.15019        -1.72020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78262134     iterations=    11 aa    -0.803585         2.22007        0.756053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11709537     iterations=     9 aa    -0.196035        0.860124        -1.32435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14404348     iterations=    11 aa     0.800865        0.727147         2.62791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.46551170     iterations=    11 aa     0.585027       -0.103704       -0.417357    
guidesymopt> BEST orientation guidesym value     -20.52748026     for aa      2.184459033        0.6179755359       -0.5589576681     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3529096     RMS=    0.6637620702E-02
guidesymcheck> mean and sd:         0.4519943218        0.3827875711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        2.0491762295        2.0491762295       -3.5185537479
guidesymcheck> mean and sd:         0.4258450609        0.3391449296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9275368875        2.4604246269       -3.3004936180
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63198 E=    -119.176919901462     steps=   97 RMS= 0.75992E-02 Markov E=    -120.352909645357     t=     3809.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63199 E=    -120.166021581912     steps=  150 RMS= 0.72283E-02 Markov E=    -120.352909645357     t=     3809.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63200 E=    -120.352921869714     steps=   73 RMS= 0.74560E-02 Markov E=    -120.352909645357     t=     3809.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63201 E=    -119.440239067988     steps=  157 RMS= 0.77986E-02 Markov E=    -120.352921869714     t=     3809.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63202 E=    -120.415014777689     steps=   74 RMS= 0.73915E-02 Markov E=    -120.352921869714     t=     3809.5
guidesymopt> initial guidesym value for identity orientation=    -19.91226369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78544320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05778348     iterations=    13 aa    -0.702674       -0.804969         2.22408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79729183     iterations=     9 aa      2.06476       -0.982358         1.09593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78244121     iterations=     8 aa      2.19671        -1.94093        0.128160E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06879404     iterations=     8 aa      1.39959        -1.54520       -0.252104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16608997     iterations=    12 aa    -0.710081E-01     2.20940       -0.804663    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78301276     iterations=    25 aa      1.17445        0.988329        0.271227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18793357     iterations=    11 aa     -2.12070       -0.877376       -0.735823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86775078     iterations=     8 aa    -0.426392        -1.84786        0.711808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18793357     iterations=    11 aa     -1.01229        0.827479         2.50106    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70337360     iterations=    12 aa      2.82547        0.498778        -1.08986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72496606     iterations=     7 aa     0.932452        -2.62637        0.415308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14152366     iterations=    12 aa     -2.96270        0.590403        0.400623E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78301276     iterations=    12 aa      1.00116         1.18813        0.542336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80597637     iterations=    10 aa     -1.57908       -0.489054        0.531479    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88385306     iterations=     7 aa      2.12011       -0.168798E-01    -2.14769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18793357     iterations=    15 aa     0.839951E-01    0.973090        0.773256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88621780     iterations=    10 aa     0.374511        -1.06777        0.349447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92930399     iterations=     9 aa    -0.112464        -1.27668         2.61734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02676361     iterations=    31 aa     0.741244        -2.22597       -0.628269    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75507309     iterations=     9 aa     0.682220         1.59926         1.63520    
guidesymopt> BEST orientation guidesym value     -20.78544320     for aa      1.596168763         1.493850880       -0.3249272657E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4150148     RMS=    0.7391540740E-02
guidesymcheck> mean and sd:         0.3978247838        0.3220756613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6229111170        1.6229111170       -3.3196122156
guidesymcheck> mean and sd:         0.4104929361        0.3381001795 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.4491573275        1.6864741359       -3.7519038623
       1        1.4499566538        1.7624564947       -3.4473614040
guidesymcheck> suggest replacing atom        1 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63203 E=     -120.3626879836 steps=  150 RMS= 0.59432E-02                               t=     3809.6
guidesymcheck> suggest replacing atom       31 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63204 E=     -119.0732471083 steps=   55 RMS= 0.77635E-02                               t=     3809.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63205 E=    -119.981698399696     steps=  168 RMS= 0.69540E-02 Markov E=    -120.415014777689     t=     3809.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63206 E=    -120.622373403412     steps=   65 RMS= 0.67471E-02 Markov E=    -120.415014777689     t=     3809.8
guidesymopt> initial guidesym value for identity orientation=    -19.88594935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65152769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16429617     iterations=     7 aa      1.92650         2.48510       -0.206646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83025057     iterations=     8 aa     0.166905         1.37612         1.06244    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62628176     iterations=     7 aa    -0.539729       -0.631889E-01   -0.461318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00281295     iterations=    11 aa     0.770941       -0.915326         1.79135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21214548     iterations=    14 aa     0.464325         1.04895        -2.50004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16429617     iterations=    10 aa     -1.35986        -2.84504        0.205731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80284896     iterations=     9 aa    -0.489473         1.82899        0.208042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21214548     iterations=    14 aa     0.423755        -2.39054       -0.753105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21214548     iterations=    17 aa    -0.897573       -0.596133         2.25495    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65152769     iterations=     9 aa     -2.39317         1.69689         1.51491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07711916     iterations=    15 aa     -1.84838        0.661609        0.635629    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65152769     iterations=    13 aa      2.13234        0.650545       -0.544575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16878709     iterations=    11 aa     0.730850       -0.308615        0.507360    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59972611     iterations=     7 aa     -1.83728        -1.78009       -0.592614    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65152769     iterations=    17 aa      2.31888       -0.918875        -1.19780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74983735     iterations=    16 aa     -1.62488        0.374692E-01    0.921118E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12049447     iterations=    11 aa     -1.10927        -2.00768        0.554989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84117633     iterations=     9 aa     0.751428         1.25639         2.54564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16878709     iterations=    10 aa    -0.343808       -0.958173        -2.33441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78351986     iterations=     8 aa      1.00960        -1.84370        -1.39410    
guidesymopt> BEST orientation guidesym value     -20.65152769     for aa      2.318876675       -0.9188751804        -1.197797941     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6223734     RMS=    0.6747110848E-02
guidesymcheck> mean and sd:         0.4040766166        0.3079513049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5024856092        1.5024856092       -3.2396048546
guidesymcheck> mean and sd:         0.4217651791        0.3293036638 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.4350089207        1.4535152547       -3.7042586915
       1        1.4762221252        1.9576164352       -3.8619607947
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63207 E=     -120.6214543278 steps=  111 RMS= 0.79555E-02                               t=     3809.9
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63208 E=     -120.5498691202 steps=  108 RMS= 0.60570E-02                               t=     3809.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63209 E=    -119.322088669755     steps=   87 RMS= 0.72270E-02 Markov E=    -120.622373403412     t=     3810.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63210 E=    -120.414401195762     steps=  115 RMS= 0.69271E-02 Markov E=    -120.622373403412     t=     3810.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63211 E=    -120.354474299576     steps=  104 RMS= 0.62340E-02 Markov E=    -120.622373403412     t=     3810.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63212 E=    -119.317046941506     steps=  105 RMS= 0.70916E-02 Markov E=    -120.622373403412     t=     3810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63213 E=    -120.330542788613     steps=   80 RMS= 0.62789E-02 Markov E=    -120.622373403412     t=     3810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63214 E=    -120.621036696354     steps=   62 RMS= 0.73125E-02 Markov E=    -120.622373403412     t=     3810.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63215 E=    -120.621748035276     steps=   91 RMS= 0.73411E-02 Markov E=    -120.621036696354     t=     3810.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63216 E=    -119.096642297666     steps=  101 RMS= 0.62159E-02 Markov E=    -120.621748035276     t=     3810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63217 E=    -120.466267888839     steps=   58 RMS= 0.54944E-02 Markov E=    -120.621748035276     t=     3810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63218 E=    -120.222212908817     steps=   79 RMS= 0.44754E-02 Markov E=    -120.621748035276     t=     3810.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63219 E=    -118.743235555633     steps=  125 RMS= 0.69652E-02 Markov E=    -120.621748035276     t=     3810.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63220 E=    -119.903044648855     steps=   77 RMS= 0.76411E-02 Markov E=    -120.621748035276     t=     3810.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63221 E=    -119.953619180531     steps=  126 RMS= 0.75142E-02 Markov E=    -120.621748035276     t=     3810.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63222 E=    -120.620660456355     steps=   57 RMS= 0.79733E-02 Markov E=    -120.621748035276     t=     3810.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63223 E=    -120.286236340972     steps=   61 RMS= 0.78328E-02 Markov E=    -120.620660456355     t=     3810.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63224 E=    -120.655528096131     steps=   53 RMS= 0.73272E-02 Markov E=    -120.620660456355     t=     3810.7
guidesymopt> initial guidesym value for identity orientation=    -19.95166819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08585222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08585222     iterations=    10 aa     0.860007E-01   -0.600042E-01   -0.534435    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42495848     iterations=    23 aa     0.884812        -1.09605         2.60696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27795978     iterations=    12 aa      1.31835        -1.93609       -0.334125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90343490     iterations=     7 aa    -0.862602         1.41164        -2.08400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05327478     iterations=     9 aa    -0.667368        0.920785       -0.512727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27795978     iterations=    28 aa    -0.880757       -0.583713         2.27741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14494716     iterations=    16 aa     -2.40713        -1.22885         1.07287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85914506     iterations=    10 aa     -1.23738       -0.707354        -1.77335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64482950     iterations=     7 aa      1.94401        0.658142        0.785744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19889666     iterations=     7 aa     0.637172        -1.84057       -0.274669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08058794     iterations=     7 aa     0.798905        -1.06980        -2.74559    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.42495848     iterations=    10 aa    -0.911284         2.30704         1.22592    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.42495848     iterations=    18 aa     0.339657        -1.13987         1.95134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08058794     iterations=    10 aa     0.553837        -2.50949         1.16149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08585222     iterations=     9 aa     0.101060        0.626929E-01     1.79217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19889666     iterations=    13 aa    -0.466385        -2.02464       -0.989795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08585222     iterations=    17 aa      2.97651        -1.29233        0.114143E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83263174     iterations=     7 aa      2.52251        -1.33013        -1.04401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77281372     iterations=     4 aa     -1.61758        0.311141         2.62416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08585222     iterations=     9 aa     0.970163E-01   -0.364142E-01   -0.346425E-01
guidesymopt> BEST orientation guidesym value     -20.42495848     for aa    -0.9112841398         2.307041012         1.225924914     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6555281     RMS=    0.7327191285E-02
guidesymcheck> mean and sd:         0.4511360345        0.3659175182 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6251781112        1.6251781112       -3.8343390357
       3        1.7071697553        1.7071697553       -3.5731566683
guidesymcheck> suggest replacing atom        3 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63225 E=     -120.1730612555 steps=   49 RMS= 0.76805E-02                               t=     3810.8
guidesymcheck> suggest replacing atom        9 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63226 E=     -119.8083750652 steps=   67 RMS= 0.72995E-02                               t=     3810.8
guidesymcheck> mean and sd:         0.4649293140        0.3681628124 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63227 E=    -119.908544208920     steps=   80 RMS= 0.74907E-02 Markov E=    -120.655528096131     t=     3810.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63228 E=    -118.693407513650     steps=  113 RMS= 0.75584E-02 Markov E=    -120.655528096131     t=     3810.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63229 E=    -120.584960180403     steps=   48 RMS= 0.74079E-02 Markov E=    -120.655528096131     t=     3811.0
guidesymopt> initial guidesym value for identity orientation=    -20.05227467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16493706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98501764     iterations=     9 aa      1.94768        0.452231        -2.41211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08150174     iterations=    11 aa     -1.87399        -2.19220         1.34548    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16429960     iterations=    19 aa      1.47837        -1.36202       -0.119283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08150174     iterations=     7 aa     -2.41549       -0.176822        0.833736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05602160     iterations=     8 aa     0.878976        0.382631       -0.401271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74422111     iterations=    10 aa      1.20630        0.433951        -2.62844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99489241     iterations=    12 aa      1.06524       -0.708710       -0.511083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16110445     iterations=     7 aa     -1.60945         1.19327        0.311281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11615856     iterations=    10 aa     -1.07679        0.720374         2.70883    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.23005583     iterations=    18 aa     0.431786         1.01881        -2.44357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05602160     iterations=    10 aa      1.04291       -0.353842        -1.74479    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89214655     iterations=    13 aa    -0.992094       -0.549290        -1.39762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05602160     iterations=    12 aa    -0.924002         2.94408        -1.50732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89162687     iterations=    13 aa     0.324968         1.91269       -0.184353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77879709     iterations=    16 aa     0.293713E-01     1.10939       -0.128355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68493364     iterations=    10 aa      2.52014        -1.01074       -0.483735    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.23005583     iterations=     7 aa      2.34647       -0.340323        0.505856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16493706     iterations=     8 aa     0.468635E-01   -0.971270E-01    -1.41661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89214655     iterations=    16 aa      2.23844        0.682268        -1.10592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16493706     iterations=    15 aa      2.86953        -1.50524        0.113566E-01
guidesymopt> BEST orientation guidesym value     -20.23005583     for aa      2.346469454       -0.3403227743        0.5058556994     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5849602     RMS=    0.7407894328E-02
guidesymcheck> mean and sd:         0.4946536778        0.3458193188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5251831945        0.4136918623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1673366935        2.6867580764       -3.8729933200
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63230 E=    -120.280181160496     steps=  173 RMS= 0.54374E-02 Markov E=    -120.584960180403     t=     3811.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63231 E=    -119.825173008533     steps=   71 RMS= 0.74823E-02 Markov E=    -120.584960180403     t=     3811.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63232 E=    -120.567772669869     steps=   60 RMS= 0.78295E-02 Markov E=    -120.584960180403     t=     3811.2
guidesymopt> initial guidesym value for identity orientation=    -19.93464724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02787350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97622766     iterations=    11 aa      1.39883        -1.31043        0.255406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65718970     iterations=    10 aa     0.109975        -1.25057       -0.133837    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97986759     iterations=    10 aa      2.11224       -0.288789         1.60357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67945269     iterations=     8 aa    -0.416907        -1.04806         2.18862    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.19833809     iterations=    10 aa     -1.08323        0.959498        -2.74014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79080588     iterations=    13 aa      1.89769        0.165146         1.13069    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72905523     iterations=    12 aa     0.542901        0.193810E-01    -1.93337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81175331     iterations=     7 aa     0.459049        -2.84236       -0.319242    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78216441     iterations=    13 aa    -0.961326         1.17516        -1.93177    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74842646     iterations=    17 aa    -0.845899        -1.45025       -0.573437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82149321     iterations=    17 aa      1.60126       -0.929429        -1.20817    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30887868     iterations=    22 aa     0.911111        0.919342        -3.02789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19833809     iterations=    14 aa     -1.63009         2.09402         1.38306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19833809     iterations=    10 aa     0.462491        -1.10770         2.07030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19833809     iterations=     9 aa     0.744924         2.07781        0.459030    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.30887868     iterations=    13 aa    -0.897622        -2.50786        -1.06407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19833809     iterations=    12 aa      2.19655        0.497606       -0.670310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19833809     iterations=    26 aa      2.18663        0.524694       -0.656738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00509068     iterations=    15 aa     0.374137       -0.829358       -0.834399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81175331     iterations=     8 aa      2.52831         1.61627        0.472978    
guidesymopt> BEST orientation guidesym value     -20.30887868     for aa     0.9111114543        0.9193419694        -3.027888934     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5677727     RMS=    0.7829548237E-02
guidesymcheck> mean and sd:         0.4890549080        0.3635039808 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4887699014        0.3791745336 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.1985070219        3.1039811399       -3.6149463310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63233 E=    -120.785634513762     steps=   96 RMS= 0.72581E-02 Markov E=    -120.567772669869     t=     3811.2
guidesymopt> initial guidesym value for identity orientation=    -19.87891814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13095976    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13864708     iterations=    11 aa     0.814321         2.05235        0.286493E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05177909     iterations=     9 aa    -0.133208        0.182207        -1.55623    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37615366     iterations=     8 aa     0.578657        0.803438        0.405172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05177909     iterations=    10 aa     -1.54477        -2.79765       -0.306975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07211000     iterations=     7 aa    -0.711652       -0.153016        -1.31207    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37615366     iterations=     9 aa     0.102560        -2.34124        0.973396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07211000     iterations=    22 aa    -0.369172       -0.565393        0.186073    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22372659     iterations=    19 aa    -0.881910       -0.461954       -0.625009    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72171341     iterations=     9 aa     -1.49478        0.676695        0.653023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03060861     iterations=    12 aa      1.03415         1.58870       -0.367134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20637429     iterations=    19 aa      1.69868        -1.64584        -1.24409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90082075     iterations=    11 aa    -0.701996        0.898599         1.18949    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.37615366     iterations=    13 aa     -1.94062         1.89449        -1.44746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31523686     iterations=     6 aa    -0.630487        0.107390        0.510629    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20637429     iterations=    10 aa     0.264246        -1.45783         2.47861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13864708     iterations=     9 aa      1.68837         1.49744       -0.509938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01044222     iterations=    10 aa     0.314252        -1.57436        0.621296E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13095976     iterations=    16 aa     -1.38029         2.66150       -0.166473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33898845     iterations=    13 aa     -1.89759       -0.824165         1.01162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33898845     iterations=     9 aa      1.03304       -0.656690       -0.345510    
guidesymopt> BEST orientation guidesym value     -20.37615366     for aa     0.1025597020        -2.341237577        0.9733963731     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7856345     RMS=    0.7258097499E-02
guidesymcheck> mean and sd:         0.4933977929        0.3758787975 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9110075061        1.9110075061       -3.0005534930
guidesymcheck> mean and sd:         0.5133888850        0.4008290634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2037449926        3.5996758216       -3.6217473247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63234 E=    -119.366266833586     steps=   72 RMS= 0.69782E-02 Markov E=    -120.785634513762     t=     3811.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63235 E=    -120.783863041031     steps=   68 RMS= 0.61531E-02 Markov E=    -120.785634513762     t=     3811.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63236 E=    -120.783377574866     steps=   66 RMS= 0.67252E-02 Markov E=    -120.783863041031     t=     3811.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63237 E=    -119.932246001539     steps=  149 RMS= 0.59739E-02 Markov E=    -120.783377574866     t=     3811.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63238 E=    -119.092357087235     steps=  125 RMS= 0.76153E-02 Markov E=    -120.783377574866     t=     3811.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63239 E=    -119.582336470247     steps=   68 RMS= 0.73912E-02 Markov E=    -120.783377574866     t=     3811.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63240 E=    -119.642344988998     steps=  114 RMS= 0.78206E-02 Markov E=    -120.783377574866     t=     3811.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63241 E=    -120.297237176465     steps=  107 RMS= 0.77260E-02 Markov E=    -120.783377574866     t=     3811.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63242 E=    -120.338883746178     steps=   74 RMS= 0.57875E-02 Markov E=    -120.783377574866     t=     3811.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63243 E=    -120.783931361961     steps=   57 RMS= 0.56975E-02 Markov E=    -120.783377574866     t=     3811.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63244 E=    -120.492547031224     steps=   74 RMS= 0.66377E-02 Markov E=    -120.783931361961     t=     3811.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63245 E=    -119.851846460613     steps=  119 RMS= 0.61868E-02 Markov E=    -120.783931361961     t=     3811.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63246 E=    -119.218019588239     steps=  119 RMS= 0.57781E-02 Markov E=    -120.783931361961     t=     3812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63247 E=    -120.783990179199     steps=   52 RMS= 0.77281E-02 Markov E=    -120.783931361961     t=     3812.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63248 E=    -119.334039566683     steps=  126 RMS= 0.70305E-02 Markov E=    -120.783990179199     t=     3812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63249 E=    -119.927108316070     steps=   88 RMS= 0.66348E-02 Markov E=    -120.783990179199     t=     3812.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63250 E=    -120.185538127569     steps=   76 RMS= 0.72737E-02 Markov E=    -120.783990179199     t=     3812.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63251 E=    -118.978738570447     steps=  149 RMS= 0.72208E-02 Markov E=    -120.783990179199     t=     3812.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63252 E=    -119.770279485879     steps=  122 RMS= 0.69525E-02 Markov E=    -120.783990179199     t=     3812.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63253 E=    -120.784441697819     steps=   52 RMS= 0.53191E-02 Markov E=    -120.783990179199     t=     3812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63254 E=    -118.758130564340     steps=  129 RMS= 0.69953E-02 Markov E=    -120.784441697819     t=     3812.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63255 E=    -119.720394420060     steps=  129 RMS= 0.72062E-02 Markov E=    -120.784441697819     t=     3812.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63256 E=    -119.498622825963     steps=   69 RMS= 0.58683E-02 Markov E=    -120.784441697819     t=     3812.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63257 E=    -120.049455392484     steps=   68 RMS= 0.78641E-02 Markov E=    -120.784441697819     t=     3812.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63258 E=    -119.455371239035     steps=   77 RMS= 0.62909E-02 Markov E=    -120.784441697819     t=     3812.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63259 E=    -119.616477953797     steps=   79 RMS= 0.64759E-02 Markov E=    -120.784441697819     t=     3812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63260 E=    -118.856576311108     steps=  104 RMS= 0.76669E-02 Markov E=    -120.784441697819     t=     3812.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63261 E=    -118.935831025428     steps=   82 RMS= 0.68669E-02 Markov E=    -120.784441697819     t=     3812.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63262 E=    -120.454750814024     steps=  146 RMS= 0.72876E-02 Markov E=    -120.784441697819     t=     3812.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63263 E=    -120.516625916088     steps=   73 RMS= 0.71650E-02 Markov E=    -120.784441697819     t=     3812.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63264 E=    -119.992932745197     steps=  179 RMS= 0.75734E-02 Markov E=    -120.784441697819     t=     3813.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63265 E=    -119.578794948033     steps=   86 RMS= 0.71977E-02 Markov E=    -120.784441697819     t=     3813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63266 E=    -118.756435442936     steps=   83 RMS= 0.59926E-02 Markov E=    -120.784441697819     t=     3813.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63267 E=    -119.299440644448     steps=  143 RMS= 0.72809E-02 Markov E=    -120.784441697819     t=     3813.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63268 E=    -119.587264733752     steps=   96 RMS= 0.76278E-02 Markov E=    -120.784441697819     t=     3813.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63269 E=    -119.489846468366     steps=  118 RMS= 0.78996E-02 Markov E=    -120.784441697819     t=     3813.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63270 E=    -120.399566421936     steps=  150 RMS= 0.75693E-02 Markov E=    -120.784441697819     t=     3813.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63271 E=    -120.783282866431     steps=   75 RMS= 0.70145E-02 Markov E=    -120.784441697819     t=     3813.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63272 E=    -120.783179018463     steps=   80 RMS= 0.74259E-02 Markov E=    -120.783282866431     t=     3813.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63273 E=    -119.550552666983     steps=  110 RMS= 0.56011E-02 Markov E=    -120.783179018463     t=     3813.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63274 E=    -120.601340413561     steps=   94 RMS= 0.79675E-02 Markov E=    -120.783179018463     t=     3813.6
guidesymopt> initial guidesym value for identity orientation=    -19.95805792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49920180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33639673     iterations=    13 aa     0.202359         1.19241        -1.10246    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49920180     iterations=    13 aa     0.662263       -0.546250        0.211720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10499495     iterations=    11 aa     0.232607       -0.470858        -2.88808    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49920180     iterations=    21 aa     -2.44588       -0.138752        0.847245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90109341     iterations=    11 aa    -0.301606        -1.81596       -0.160718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41832963     iterations=    16 aa     0.989519        -1.08045        -2.75565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41832963     iterations=    14 aa     0.774811        0.596929       -0.134824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22297974     iterations=     8 aa     -2.43990        0.566702         1.53663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41832963     iterations=    18 aa    -0.700693        -2.11314        0.588942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12450168     iterations=     7 aa     -1.00905        -1.91304       -0.568072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42526224     iterations=    11 aa     0.662241        -2.26547       -0.521469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13852998     iterations=    18 aa      1.94664         2.11534       -0.428887    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49920180     iterations=    25 aa     -1.45704         1.76168       -0.805233E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42526224     iterations=    10 aa      1.72008        -1.52992        0.430335E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42526224     iterations=    10 aa    -0.397746        0.755151       -0.596133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27141187     iterations=    17 aa      1.14144       -0.210044        0.447189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25316862     iterations=    23 aa    -0.835392       -0.558875        0.396029    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.49920180     iterations=    13 aa     -2.16744        -1.76554         1.27201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25316862     iterations=    14 aa     0.667178        -2.80379        -1.55511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22050986     iterations=     9 aa     0.181649        0.131706         2.02226    
guidesymopt> BEST orientation guidesym value     -20.49920180     for aa     -2.167443647        -1.765544555         1.272013152     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6013404     RMS=    0.7967481406E-02
guidesymcheck> mean and sd:         0.5043963571        0.3995867644 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7886619340        1.7886619340       -3.5908686045
       3        2.2313760981        2.2313760981       -3.7730332354
guidesymcheck> suggest replacing atom        3 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63275 E=     -120.6021933718 steps=   60 RMS= 0.67645E-02                               t=     3813.7
guidesymcheck> suggest replacing atom        9 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63276 E=     -119.6626950736 steps=   88 RMS= 0.63758E-02                               t=     3813.7
guidesymcheck> mean and sd:         0.4773840770        0.3725320878 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2990607008        2.3161842355       -2.7395410766
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63277 E=    -118.828095515581     steps=  120 RMS= 0.65279E-02 Markov E=    -120.601340413561     t=     3813.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63278 E=    -119.486832186003     steps=   73 RMS= 0.54865E-02 Markov E=    -120.601340413561     t=     3813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63279 E=    -119.750657766349     steps=  144 RMS= 0.67297E-02 Markov E=    -120.601340413561     t=     3813.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63280 E=    -119.580597417531     steps=   66 RMS= 0.70842E-02 Markov E=    -120.601340413561     t=     3814.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63281 E=    -120.601461920209     steps=   72 RMS= 0.62643E-02 Markov E=    -120.601340413561     t=     3814.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63282 E=    -119.499386889964     steps=  110 RMS= 0.69989E-02 Markov E=    -120.601461920209     t=     3814.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63283 E=    -119.628047080678     steps=   91 RMS= 0.60309E-02 Markov E=    -120.601461920209     t=     3814.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63284 E=    -120.515566696831     steps=  121 RMS= 0.68688E-02 Markov E=    -120.601461920209     t=     3814.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63285 E=    -120.479003616501     steps=   60 RMS= 0.64843E-02 Markov E=    -120.601461920209     t=     3814.2
guidesymopt> initial guidesym value for identity orientation=    -19.92565356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38945773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20828595     iterations=    10 aa    -0.929034       -0.300130       -0.958822E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55030806     iterations=    10 aa    -0.445121E-02   -0.895941        -1.44203    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55030806     iterations=    13 aa     -1.95432        -2.20544         1.26672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14667668     iterations=    10 aa    -0.326036         1.13117         1.40385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37753163     iterations=    12 aa     0.951610       -0.716170        0.703581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38945773     iterations=    12 aa     0.644264       -0.828393       -0.143715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33891635     iterations=     7 aa      1.16759       -0.364491        -1.71355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42325665     iterations=     8 aa     -1.73988        0.867247       -0.986720E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83470975     iterations=     8 aa    -0.340824         1.62604         1.07226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93195177     iterations=     8 aa    -0.137116E-01    0.336273        -1.94698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92607506     iterations=    10 aa     -3.09872        0.439659E-01    0.562087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17410103     iterations=    19 aa      1.32296        0.216308E-01    -1.52828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08613734     iterations=     7 aa      1.56619         1.54266       -0.856270    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11339865     iterations=    10 aa     -1.26210       -0.216917        0.957963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37753163     iterations=    11 aa     0.813848       -0.844496        0.424146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42325665     iterations=     9 aa     0.656443        -1.09421        -1.11882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15214605     iterations=     8 aa     0.206531       -0.337024E-01    0.433448    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14667668     iterations=    10 aa    -0.940854E-01     1.12431         1.05536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08205460     iterations=     9 aa      1.84993         1.15752        -1.53900    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14667668     iterations=     8 aa     0.145536         1.08267        0.667187    
guidesymopt> BEST orientation guidesym value     -20.55030806     for aa     -1.954322381        -2.205436828         1.266716514     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4790036     RMS=    0.6484333670E-02
guidesymcheck> mean and sd:         0.5012579275        0.4419815871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.3161210804        2.3161210804       -3.4896587633
guidesymcheck> mean and sd:         0.4559195179        0.3614500546 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.5453966190        1.6786699055       -3.4584758495
      58        1.8084352959        1.9454128439       -3.7326839238
guidesymcheck> suggest replacing atom       58 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63286 E=     -119.1442714881 steps=  110 RMS= 0.77714E-02                               t=     3814.3
guidesymcheck> suggest replacing atom        4 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63287 E=     -120.1422482085 steps=   69 RMS= 0.60631E-02                               t=     3814.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63288 E=    -119.294816409424     steps=   63 RMS= 0.71564E-02 Markov E=    -120.479003616501     t=     3814.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63289 E=    -121.088602015619     steps=  191 RMS= 0.63747E-02 Markov E=    -120.479003616501     t=     3814.5
guidesymopt> initial guidesym value for identity orientation=    -20.47754601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24708851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11335851     iterations=    10 aa     -1.35319        0.805702         1.72858    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93087730     iterations=    11 aa      1.28144        0.145708         1.82627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93087730     iterations=    18 aa    -0.969730         1.81385       -0.198270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51861126     iterations=     9 aa      2.49933        0.700291        0.716710    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24425215     iterations=     6 aa    -0.247108       -0.344933       -0.566700    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24708851     iterations=     8 aa     0.645575        0.711915        0.208474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31888207     iterations=     8 aa     -1.46205        0.868938        -2.13240    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24708851     iterations=    10 aa     -1.46130        -1.62521        0.132993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51861126     iterations=    19 aa    -0.124783        0.769648        -1.56913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49649609     iterations=     9 aa     0.249511E-01   -0.800985E-03   -0.185523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34214563     iterations=     9 aa    -0.388882        -1.11416       -0.525167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11335851     iterations=    11 aa     -1.72815        -1.09045        -1.35166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60899230     iterations=    15 aa      2.24912         1.35880         1.26584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60899230     iterations=    15 aa    -0.950695        0.200393         1.04517    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.24708851     iterations=    12 aa    -0.982432        -1.98743        0.438899    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24708851     iterations=    16 aa      1.02543        0.630791E-01    -1.21081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60112618     iterations=    15 aa     -2.40651        -1.00730         1.02553    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31044110     iterations=     8 aa     -1.35565         1.23698        -1.67733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93087730     iterations=    17 aa      1.31605        0.369580         2.09513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16986331     iterations=    19 aa     0.199099        -2.75291        0.711113    
guidesymopt> BEST orientation guidesym value     -21.24708851     for aa     0.6455749524        0.7119150848        0.2084736704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0886020     RMS=    0.6374666242E-02
guidesymcheck> mean and sd:         0.3894654957        0.2993174969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.3000915721        1.3000915721       -3.6096405406
guidesymcheck> mean and sd:         0.3664635683        0.2538795681 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63290 E=    -119.621088917410     steps=   81 RMS= 0.67868E-02 Markov E=    -121.088602015619     t=     3814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63291 E=    -120.754316037352     steps=   94 RMS= 0.79661E-02 Markov E=    -121.088602015619     t=     3814.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63292 E=    -120.084140561233     steps=   73 RMS= 0.73575E-02 Markov E=    -121.088602015619     t=     3814.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63293 E=    -119.775802061802     steps=  100 RMS= 0.57504E-02 Markov E=    -121.088602015619     t=     3814.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63294 E=    -121.041120362941     steps=   84 RMS= 0.60804E-02 Markov E=    -121.088602015619     t=     3814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63295 E=    -120.883189885241     steps=   74 RMS= 0.67007E-02 Markov E=    -121.088602015619     t=     3814.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63296 E=    -120.750252654278     steps=   85 RMS= 0.70735E-02 Markov E=    -121.088602015619     t=     3814.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63297 E=    -119.032157611339     steps=  151 RMS= 0.79935E-02 Markov E=    -121.088602015619     t=     3815.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63298 E=    -120.585475209143     steps=   73 RMS= 0.63370E-02 Markov E=    -121.088602015619     t=     3815.0
guidesymopt> initial guidesym value for identity orientation=    -20.63061123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86570250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41232240     iterations=    15 aa    -0.121633E-01     1.84094         1.27778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43151233     iterations=    13 aa     -1.26238        0.372747         1.80716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68863125     iterations=    11 aa     0.380131E-01    -2.33807       -0.856951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09563897     iterations=     6 aa     -1.33122        0.572670       -0.237544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29465283     iterations=     9 aa     -1.88561       -0.197672        0.358424E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68863125     iterations=    13 aa     -1.05966       -0.736774         2.46200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29465283     iterations=    19 aa    -0.856228        -2.01511         1.39504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46464605     iterations=    13 aa      1.70328         1.02714       -0.698636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67132170     iterations=    11 aa     0.777863       -0.358281        0.636205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63963229     iterations=    24 aa    -0.302590E-01   -0.257782E-01    -3.81549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47319354     iterations=    20 aa     -1.45811       -0.156810         1.87388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67132170     iterations=    10 aa    -0.628859       -0.969423        -2.53547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29465283     iterations=    13 aa      1.21771       -0.365694       -0.639867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46464605     iterations=    18 aa     0.440968         1.89008        0.362162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60952994     iterations=    12 aa     0.222522        0.808539        -1.98212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62175054     iterations=    26 aa      1.44910       -0.602363         3.32935    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86570250     iterations=    10 aa     -1.42202         1.50647       -0.756440E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60952994     iterations=    11 aa     -1.33660        -2.43379       -0.969536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56395401     iterations=     7 aa     0.504165       -0.567404        0.439180    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46464605     iterations=     7 aa     0.293561        -1.28509         1.25342    
guidesymopt> BEST orientation guidesym value     -20.86570250     for aa     0.7926958222       -0.7198979035        0.1277419042     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5854752     RMS=    0.6337010319E-02
guidesymcheck> mean and sd:         0.4786407845        0.3450113483 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4831258236        0.3164971786 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63299 E=    -120.584166063836     steps=   63 RMS= 0.70089E-02 Markov E=    -120.585475209143     t=     3815.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63300 E=    -120.856593441644     steps=   72 RMS= 0.57730E-02 Markov E=    -120.584166063836     t=     3815.1
guidesymopt> initial guidesym value for identity orientation=    -20.24881323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28129206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14574940     iterations=    13 aa     0.747677         2.17389         1.00885    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57820679     iterations=    20 aa     -2.18148       -0.725896         1.12713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74738054     iterations=    10 aa    -0.963486        -1.33996       -0.225168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61074378     iterations=    13 aa      2.18294        0.951074       -0.422489    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61074378     iterations=    13 aa    -0.891588        0.916954        -3.01441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99800783     iterations=    15 aa      1.88266        0.202624        0.389804E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28129206     iterations=    15 aa     0.354116E-01   -0.336725E-01    -1.68627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18152152     iterations=    15 aa      2.32948        -1.12628        0.430808    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61074378     iterations=    17 aa     -1.49732         2.27255         1.11268    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97570579     iterations=    20 aa     0.140151        -2.32388         1.01672    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57820679     iterations=    12 aa    -0.498094        -1.30059        -2.25373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22338782     iterations=     8 aa      1.99622        0.918953E-01     2.22198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28129206     iterations=    14 aa     -2.16972        -2.22616        0.441168E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57820679     iterations=    18 aa     -2.07418        -1.24994         1.33519    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97570579     iterations=    12 aa     -1.65221        -1.34829       -0.409696E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61074378     iterations=    17 aa    -0.858638       -0.121649        -1.32458    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97570579     iterations=    13 aa      1.11244       -0.881503E-01    -1.44682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61074378     iterations=    15 aa    -0.123688       -0.836154         1.09527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28129206     iterations=    15 aa     0.433501E-01   -0.133547E-02   -0.227663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22338782     iterations=    11 aa    -0.959367        -1.27627        -1.27213    
guidesymopt> BEST orientation guidesym value     -20.97570579     for aa     0.1401512772        -2.323884712         1.016723076     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8565934     RMS=    0.5773024986E-02
guidesymcheck> mean and sd:         0.4113142456        0.3253574137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4291217550        0.4006348518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.2769958044        3.4494648131       -3.1566414379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63301 E=    -120.104780343451     steps=  113 RMS= 0.38757E-02 Markov E=    -120.856593441644     t=     3815.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63302 E=    -120.757485170396     steps=   81 RMS= 0.73903E-02 Markov E=    -120.856593441644     t=     3815.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63303 E=    -120.917377029475     steps=   81 RMS= 0.78849E-02 Markov E=    -120.856593441644     t=     3815.3
guidesymopt> initial guidesym value for identity orientation=    -20.18248536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18985225    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52085530     iterations=    15 aa     0.156082         2.24702        -1.12187    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05601384     iterations=    10 aa     -1.68136        -1.32106       -0.755021E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63413930     iterations=     8 aa      1.58616         1.72404        0.399362E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28767317     iterations=    23 aa     -1.45115        0.222547         2.07934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28217837     iterations=    15 aa      2.09161       -0.860193        0.532766    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05601384     iterations=    14 aa    -0.815443         1.16221         2.56757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10602889     iterations=    15 aa     -1.91311        0.586020         1.65147    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06435267     iterations=     9 aa     0.994806         1.88428         1.32930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35914911     iterations=    10 aa    -0.573721        -1.37979        0.734002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63413930     iterations=    20 aa      2.24501        0.821413       -0.459048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52085530     iterations=    10 aa    -0.529652        -1.31459        -2.19142    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05601384     iterations=    10 aa    -0.652428        -2.10560        0.622294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52085530     iterations=    14 aa     -1.99801        0.573955        0.517863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52085530     iterations=    14 aa      1.56792         2.10683        -1.61302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63413930     iterations=    17 aa      2.20015        -1.81778        -1.20281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63413930     iterations=     9 aa    -0.110789E-01   -0.871893         1.38528    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05601384     iterations=    12 aa      1.05938        0.119694        -1.12471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52085530     iterations=    12 aa     -1.81212        0.955975        0.264232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35914911     iterations=    11 aa     0.860909         1.48033        0.475830    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05601384     iterations=     8 aa      1.04351        0.167376        -1.04074    
guidesymopt> BEST orientation guidesym value     -21.05601384     for aa    -0.6524277166        -2.105598084        0.6222941805     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9173770     RMS=    0.7884925731E-02
guidesymcheck> mean and sd:         0.3742801397        0.2928569830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3974777290        0.3518287778 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.8110347082        2.7490565726       -3.2329819902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63304 E=    -119.028669270803     steps=  149 RMS= 0.65428E-02 Markov E=    -120.917377029475     t=     3815.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63305 E=    -120.796515045956     steps=   66 RMS= 0.68102E-02 Markov E=    -120.917377029475     t=     3815.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63306 E=    -119.699782026251     steps=  116 RMS= 0.74600E-02 Markov E=    -120.917377029475     t=     3815.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63307 E=    -119.606500638193     steps=   64 RMS= 0.78544E-02 Markov E=    -120.917377029475     t=     3815.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63308 E=    -120.796501291160     steps=   79 RMS= 0.58771E-02 Markov E=    -120.917377029475     t=     3815.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63309 E=    -119.789938522246     steps=  156 RMS= 0.55929E-02 Markov E=    -120.917377029475     t=     3815.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63310 E=    -121.195250936651     steps=   78 RMS= 0.70762E-02 Markov E=    -120.917377029475     t=     3815.7
guidesymopt> initial guidesym value for identity orientation=    -20.19233825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24344729    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08599019     iterations=     9 aa     -1.99490       -0.866349       -0.385136    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25066690     iterations=     9 aa    -0.616780        0.237215        0.493726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11994904     iterations=     8 aa     0.262677         1.61220       -0.658984E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09778376     iterations=     9 aa     0.555142E-01    -1.19850        0.303351    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08599019     iterations=    11 aa     -1.22127        -1.78320        0.263416    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08599019     iterations=    14 aa     0.457223        -2.35157         1.10439    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08599019     iterations=    24 aa     0.644386E-01    -2.31970        0.947890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52962964     iterations=    13 aa      1.10954         1.88584        0.271861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33934082     iterations=    19 aa     0.280916         1.07372        -1.71466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28975268     iterations=     9 aa    -0.100025         1.03863        -1.48138    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08599019     iterations=     9 aa      1.57947        -2.15748         1.43791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42233797     iterations=    14 aa    -0.790759         2.25602       -0.302780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42233797     iterations=    12 aa    -0.806337       -0.768274        -2.72403    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12893079     iterations=    14 aa     -1.35485        0.688466       -0.345177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52962964     iterations=    11 aa    -0.867218E-01    -1.03774         1.25941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42233797     iterations=    12 aa      1.76952         2.12553        -1.09655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42233797     iterations=     8 aa     0.558555       -0.537289        0.286474    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08599019     iterations=    15 aa    -0.461599         1.16595         2.16385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99199263     iterations=    13 aa     -1.21702       -0.673490         1.00719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40632377     iterations=    11 aa     0.624842E-01    -1.15135       -0.937952    
guidesymopt> BEST orientation guidesym value     -21.08599019     for aa     0.4572229391        -2.351573467         1.104389130     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1952509     RMS=    0.7076190287E-02
guidesymcheck> mean and sd:         0.3867689422        0.3379774017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3864307215        0.3508042684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5803202954        2.6140654280       -3.3167311063
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63311 E=    -120.402654025610     steps=  120 RMS= 0.58193E-02 Markov E=    -121.195250936651     t=     3815.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63312 E=    -120.449916151656     steps=   63 RMS= 0.76512E-02 Markov E=    -121.195250936651     t=     3815.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63313 E=    -119.130551434156     steps=   72 RMS= 0.70604E-02 Markov E=    -121.195250936651     t=     3815.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63314 E=    -119.054250206899     steps=   91 RMS= 0.69289E-02 Markov E=    -121.195250936651     t=     3816.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63315 E=    -121.141545191181     steps=   50 RMS= 0.73685E-02 Markov E=    -121.195250936651     t=     3816.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63316 E=    -120.778486914974     steps=   93 RMS= 0.50781E-02 Markov E=    -121.195250936651     t=     3816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63317 E=    -120.002125114017     steps=   91 RMS= 0.72795E-02 Markov E=    -121.195250936651     t=     3816.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63318 E=    -120.919911304675     steps=   95 RMS= 0.58181E-02 Markov E=    -121.195250936651     t=     3816.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63319 E=    -120.428752827383     steps=   74 RMS= 0.73471E-02 Markov E=    -121.195250936651     t=     3816.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63320 E=    -120.129209867153     steps=  128 RMS= 0.66464E-02 Markov E=    -121.195250936651     t=     3816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63321 E=    -120.554167451997     steps=   62 RMS= 0.52769E-02 Markov E=    -121.195250936651     t=     3816.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63322 E=    -121.195277717319     steps=   99 RMS= 0.75235E-02 Markov E=    -121.195250936651     t=     3816.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63323 E=    -118.551189551323     steps=  133 RMS= 0.56067E-02 Markov E=    -121.195277717319     t=     3816.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63324 E=    -121.250967417350     steps=   66 RMS= 0.63039E-02 Markov E=    -121.195277717319     t=     3816.5
guidesymopt> initial guidesym value for identity orientation=    -20.22524768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25663045    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52273602     iterations=    12 aa     0.466868       -0.852235         2.32370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09076444     iterations=    10 aa      1.98499        0.564035         1.42658    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05137916     iterations=    10 aa    -0.967150        -1.95869        0.417725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09076444     iterations=    17 aa     -1.21779        0.616225        0.510532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48463021     iterations=    15 aa     0.822946         2.03196        0.406672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09600252     iterations=    16 aa      1.87270        -1.20739        -1.39609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35680060     iterations=    11 aa     0.426439         1.08121        -1.95069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12096310     iterations=     6 aa     -1.30963        0.380234         1.75515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48463021     iterations=    10 aa      2.14732        0.613183       -0.622962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23214992     iterations=     9 aa      1.65720        -1.09169        0.566923    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05137916     iterations=    10 aa     -1.94016         1.92534        -1.46936    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05137916     iterations=    12 aa      1.02143        -1.06445        -2.74169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35680060     iterations=    25 aa      2.16352       -0.635486        0.653672    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48463021     iterations=    12 aa      1.99959        -1.96487        -1.49092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38982984     iterations=    13 aa    -0.461047E-01   -0.877733        -1.46447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35680060     iterations=    15 aa     -1.07796        -1.11044         2.93865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98428151     iterations=    11 aa     -1.54410       -0.627595        -2.36382    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36965972     iterations=    11 aa      1.29233         2.16024        -1.48721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48463021     iterations=    17 aa     -1.15049        0.413437        -2.11958    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05137916     iterations=     7 aa      1.05624        0.829578E-01    -1.22349    
guidesymopt> BEST orientation guidesym value     -21.05137916     for aa      1.021425493        -1.064446159        -2.741688729     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2509674     RMS=    0.6303946998E-02
guidesymcheck> mean and sd:         0.3885046736        0.3506404911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5087166269        1.5087166269       -3.3175910107
guidesymcheck> mean and sd:         0.3927988011        0.3406625161 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63325 E=    -120.289090631636     steps=   61 RMS= 0.50222E-02 Markov E=    -121.250967417350     t=     3816.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63326 E=    -120.288558263770     steps=  123 RMS= 0.63000E-02 Markov E=    -121.250967417350     t=     3816.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63327 E=    -121.196978483121     steps=   56 RMS= 0.49366E-02 Markov E=    -121.250967417350     t=     3816.7
guidesymopt> initial guidesym value for identity orientation=    -20.26500737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52205016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16484656     iterations=     9 aa      1.99597        0.342511        -1.84617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41071236     iterations=     9 aa     0.913479        0.773786E-01     1.75047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21972907     iterations=     9 aa     0.601877       -0.198646        -2.06198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37717941     iterations=    15 aa    -0.789605        0.577654        0.462087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02363747     iterations=     9 aa     0.841374         1.89497       -0.785653    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07131409     iterations=     8 aa     0.438612E-01     1.08109         1.41776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20574686     iterations=     8 aa      1.17602         2.45558       -0.268890E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44058886     iterations=     9 aa      1.17010        0.452757         1.93791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37895826     iterations=     6 aa    -0.471991E-01     1.03844        -1.48514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42034459     iterations=     8 aa     0.446985         2.12078       -0.941792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41071236     iterations=    14 aa     -2.08114         1.13749        0.338301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04390144     iterations=     8 aa     -2.12067       -0.539454        -1.65532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30158488     iterations=    15 aa    -0.241663E-01    0.352207E-01    -1.46770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41071236     iterations=    13 aa     -1.73462        -2.55418         1.25692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02363747     iterations=    10 aa    -0.687694        -1.06652        -1.35561    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53160838     iterations=     7 aa      1.39744         1.93521        0.992036E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44058886     iterations=    12 aa      1.02396       -0.309047        0.767373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37895826     iterations=     7 aa     -1.64821        -2.19574        -1.38533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41071236     iterations=    12 aa     -2.52172       -0.732290        0.997458    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07360085     iterations=    20 aa     0.845329        -1.59378        -1.25014    
guidesymopt> BEST orientation guidesym value     -21.07131409     for aa     0.4386119169E-01     1.081093627         1.417755612     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1969785     RMS=    0.4936593118E-02
guidesymcheck> mean and sd:         0.3878047357        0.3533901794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6172041611        1.6172041611       -3.9608717295
guidesymcheck> mean and sd:         0.4023516012        0.3552852400 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63328 E=    -121.251071783385     steps=   98 RMS= 0.68911E-02 Markov E=    -121.196978483121     t=     3816.8
guidesymopt> initial guidesym value for identity orientation=    -20.18506568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22862843    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55402617     iterations=    14 aa      1.80801         1.57648       -0.110005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96941378     iterations=    11 aa      2.30585        0.864446        -1.72796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09638992     iterations=    10 aa     0.218824        -1.20469        0.555007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33484377     iterations=     7 aa     -1.62335        0.717885        -1.77073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39823063     iterations=    11 aa     0.284424         2.48335       -0.748358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30383629     iterations=    14 aa     -1.15825       -0.353212         2.13013    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04417345     iterations=    16 aa     0.984689        -1.17547        -2.84693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22862843     iterations=    14 aa      1.76524        -2.56362       -0.514234E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55402617     iterations=    16 aa     0.271489         2.46324        0.568237    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04417345     iterations=    11 aa     0.733156        0.660835       -0.293620E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10906953     iterations=    11 aa     -1.59896         1.07266         1.62122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01076888     iterations=     8 aa     -2.99514        0.210044       -0.180445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12978397     iterations=     8 aa     -2.74894        0.379939       -0.549581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55402617     iterations=     9 aa      1.76892         1.61866       -0.875972E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39823063     iterations=    11 aa      2.47885         1.65715        -1.22465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96941378     iterations=    10 aa     0.554124E-02     1.92548       -0.331108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22729723     iterations=    15 aa    -0.782425        -2.00355        -1.17459    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04417345     iterations=    10 aa    -0.470543        -2.19005        0.689832    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39823063     iterations=    12 aa     0.864395       -0.721292E-01     1.49290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09638992     iterations=     9 aa     -1.48768         1.53112         1.15945    
guidesymopt> BEST orientation guidesym value     -21.04417345     for aa    -0.4705427617        -2.190049622        0.6898320074     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2510718     RMS=    0.6891070966E-02
guidesymcheck> mean and sd:         0.3929868878        0.3428179058 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3893521901        0.3532965981 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5102836891        2.6023912528       -3.3202085336
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63329 E=    -119.711641005320     steps=  103 RMS= 0.64152E-02 Markov E=    -121.251071783385     t=     3816.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63330 E=    -120.446993179541     steps=   64 RMS= 0.57437E-02 Markov E=    -121.251071783385     t=     3816.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63331 E=    -120.579869169122     steps=   69 RMS= 0.77029E-02 Markov E=    -121.251071783385     t=     3816.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63332 E=    -121.250499201508     steps=   49 RMS= 0.67077E-02 Markov E=    -121.251071783385     t=     3817.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63333 E=    -119.745041057639     steps=   92 RMS= 0.58994E-02 Markov E=    -121.250499201508     t=     3817.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63334 E=    -120.388544155665     steps=   75 RMS= 0.59556E-02 Markov E=    -121.250499201508     t=     3817.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63335 E=    -120.937265955047     steps=   55 RMS= 0.78458E-02 Markov E=    -121.250499201508     t=     3817.1
guidesymopt> initial guidesym value for identity orientation=    -20.25300135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55271311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45898070     iterations=    16 aa    -0.996930         1.22223        -2.87134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22195025     iterations=    13 aa      2.13564       -0.428596       -0.679123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08795973     iterations=    15 aa    -0.502749E-01     1.59869        0.212867    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55271311     iterations=    11 aa     -2.55238       -0.785160         1.05706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20067863     iterations=     8 aa      1.54821       -0.500802       -0.829948E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94628352     iterations=    17 aa    -0.129941         1.10287         1.68864    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99454856     iterations=     8 aa     -1.80796         1.25519         1.40413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08795973     iterations=     6 aa     0.220994         1.58029       -0.522215E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45898070     iterations=    13 aa     0.493315E-01     2.28379        0.887255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41136897     iterations=    16 aa     0.753991         1.22463        -1.93989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83807455     iterations=    10 aa    -0.411594        -1.47260       -0.673814    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94628352     iterations=    11 aa     -2.33714        0.283417       -0.955808    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10853865     iterations=    11 aa     0.381296        -1.72420         1.64689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43842027     iterations=    13 aa     -1.02930       -0.383156E-01     1.33715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03773010     iterations=    30 aa      1.42724        0.442806E-01    0.175851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19909905     iterations=    15 aa     0.568953        -1.81679       -0.682981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18394857     iterations=     8 aa    -0.633061       -0.813030         2.83911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51738665     iterations=    10 aa    -0.804203       -0.746355E-01    -1.38741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30336396     iterations=    17 aa     0.104324E-01   -0.542089E-01     2.42622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55271311     iterations=    14 aa    -0.552529         2.31549       -0.406920    
guidesymopt> BEST orientation guidesym value     -20.94628352     for aa     -2.337141369        0.2834170882       -0.9558077391     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9372660     RMS=    0.7845845019E-02
guidesymcheck> mean and sd:         0.3889924926        0.3290911258 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.4344706832        1.4344706832       -3.3955866623
       9        1.4389013357        1.4389013357       -3.8971307673
guidesymcheck> suggest replacing atom        9 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63336 E=     -119.9975138912 steps=  156 RMS= 0.52876E-02                               t=     3817.2
guidesymcheck> suggest replacing atom       56 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63337 E=     -119.8925771240 steps=   67 RMS= 0.52958E-02                               t=     3817.3
guidesymcheck> mean and sd:         0.4048130102        0.3772337710 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.7175195831        2.3204006580       -3.1561786669
      54        1.8000519021        3.1355176064       -3.6172410854
guidesymcheck> suggest replacing atom       54 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63338 E=     -119.3059166810 steps=   51 RMS= 0.67068E-02                               t=     3817.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63339 E=     -119.6948093520 steps=   57 RMS= 0.67971E-02                               t=     3817.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63340 E=    -119.654846788714     steps=   81 RMS= 0.75410E-02 Markov E=    -120.937265955047     t=     3817.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63341 E=    -121.233990369720     steps=   55 RMS= 0.43466E-02 Markov E=    -120.937265955047     t=     3817.4
guidesymopt> initial guidesym value for identity orientation=    -20.16844950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32259089    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52270953     iterations=     8 aa    -0.825686       -0.701297        -2.71922    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98962066     iterations=    12 aa     -2.33567        0.519441        -1.05287    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98962066     iterations=    13 aa     0.136421        -2.33853        0.946677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40919046     iterations=    18 aa    -0.155556         1.10787        -1.13560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43276366     iterations=    14 aa     0.930377         2.23640        0.367032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40919046     iterations=     9 aa     0.654736         1.19520        -2.24296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50652432     iterations=    27 aa      1.84686        -1.93046        -1.47138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50652432     iterations=     7 aa     0.824802        -1.20971         2.64004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94878917     iterations=    10 aa     0.982559         1.52604        -1.09131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14674491     iterations=    11 aa      1.35326        0.587183        0.861467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52270953     iterations=    25 aa     -2.49335        0.420413        0.728223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43276366     iterations=     7 aa    -0.347561       -0.680414        0.601534    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79665416     iterations=     7 aa    -0.589187         1.40374       -0.204797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97897138     iterations=     7 aa     0.389274       -0.321198         2.59785    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26105317     iterations=     9 aa     0.368972         1.93930        0.518678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08549438     iterations=    11 aa     -1.27001        0.880790       -0.513741    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98962066     iterations=    10 aa     0.523518        0.832905        0.456335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29718700     iterations=    11 aa      1.22954         1.87247        0.687504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40919046     iterations=     7 aa      2.26958        0.788516         1.26460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99839238     iterations=    14 aa     -1.14841         1.70157         1.12005    
guidesymopt> BEST orientation guidesym value     -20.98962066     for aa     0.5235181133        0.8329052999        0.4563351755     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2339904     RMS=    0.4346588355E-02
guidesymcheck> mean and sd:         0.4283553882        0.4295638313 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1544747176        2.1544747176       -3.9219759848
guidesymcheck> mean and sd:         0.3899143648        0.3551900938 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      16        1.4805338086        2.0229708096       -3.6879321781
       9        1.5549458405        3.7094205581       -3.9219759848
guidesymcheck> suggest replacing atom        9 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63342 E=     -121.2332795656 steps=   39 RMS= 0.64068E-02                               t=     3817.4
guidesymcheck> suggest replacing atom       16 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63343 E=     -119.7337121011 steps=   84 RMS= 0.50861E-02                               t=     3817.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63344 E=    -119.796802306466     steps=  125 RMS= 0.67829E-02 Markov E=    -121.233990369720     t=     3817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63345 E=    -121.233409421735     steps=   52 RMS= 0.64350E-02 Markov E=    -121.233990369720     t=     3817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63346 E=    -121.233654583890     steps=   54 RMS= 0.73228E-02 Markov E=    -121.233409421735     t=     3817.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63347 E=    -119.038195355622     steps=  126 RMS= 0.70776E-02 Markov E=    -121.233654583890     t=     3817.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63348 E=    -121.234070703914     steps=   65 RMS= 0.33924E-02 Markov E=    -121.233654583890     t=     3817.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63349 E=    -120.766545952332     steps=  106 RMS= 0.70652E-02 Markov E=    -121.234070703914     t=     3817.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63350 E=    -120.232998967783     steps=  104 RMS= 0.73536E-02 Markov E=    -121.234070703914     t=     3817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63351 E=    -119.802310125495     steps=   74 RMS= 0.76332E-02 Markov E=    -121.234070703914     t=     3817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63352 E=    -120.826056783451     steps=   63 RMS= 0.73874E-02 Markov E=    -121.234070703914     t=     3817.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63353 E=    -120.192859376594     steps=   72 RMS= 0.62144E-02 Markov E=    -121.234070703914     t=     3818.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63354 E=    -120.146437529347     steps=  149 RMS= 0.56899E-02 Markov E=    -121.234070703914     t=     3818.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63355 E=    -120.389329006726     steps=  126 RMS= 0.51272E-02 Markov E=    -121.234070703914     t=     3818.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63356 E=    -120.660316954660     steps=  139 RMS= 0.65248E-02 Markov E=    -121.234070703914     t=     3818.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63357 E=    -120.525992159116     steps=   79 RMS= 0.78225E-02 Markov E=    -121.234070703914     t=     3818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63358 E=    -120.025394096075     steps=   58 RMS= 0.70266E-02 Markov E=    -121.234070703914     t=     3818.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63359 E=    -120.518347453253     steps=   75 RMS= 0.57132E-02 Markov E=    -121.234070703914     t=     3818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63360 E=    -119.341703749314     steps=  148 RMS= 0.72960E-02 Markov E=    -121.234070703914     t=     3818.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63361 E=    -120.042850765365     steps=  129 RMS= 0.64210E-02 Markov E=    -121.234070703914     t=     3818.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63362 E=    -120.961725988517     steps=   93 RMS= 0.53429E-02 Markov E=    -121.234070703914     t=     3818.6
guidesymopt> initial guidesym value for identity orientation=    -20.45316433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49467341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94969754     iterations=    12 aa    -0.497732         1.28226        0.904094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75603998     iterations=    12 aa     0.435726       -0.898752        -1.99133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38353170     iterations=     8 aa     -1.53115        -1.68872       -0.405972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40051786     iterations=    15 aa     0.811597       -0.755700       -0.125894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12416732     iterations=    24 aa    -0.151467        -1.13946       -0.931098    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04399568     iterations=    23 aa     -2.04728       -0.806867       -0.431857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49467341     iterations=    10 aa     -1.48666        -2.80934       -0.129581E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66977844     iterations=    14 aa    -0.844302         2.30327         1.12486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40494229     iterations=    22 aa    -0.300634        0.910490       -0.991195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69940112     iterations=    18 aa      2.53642       -0.752242       -0.989904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58191783     iterations=    11 aa    -0.599616        0.409038        0.446711E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03568200     iterations=    10 aa      1.40714       -0.718489       -0.253158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69940112     iterations=     9 aa      2.52669       -0.587570E-01   -0.799695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02322599     iterations=    14 aa    -0.927847        -2.07512       -0.782647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27306240     iterations=     8 aa     0.658102       -0.468433E-01     1.24162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99186793     iterations=    12 aa     0.837774        -1.09160         1.39302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69940112     iterations=    11 aa    -0.703645        -3.66595       -0.771251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24727236     iterations=     7 aa     0.917397        0.157471         2.29042    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04399568     iterations=    13 aa      1.79924        -2.07162         1.45147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03245573     iterations=     7 aa     0.789445         2.29639         1.86090    
guidesymopt> BEST orientation guidesym value     -21.04399568     for aa      1.799244958        -2.071621117         1.451467739     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9617260     RMS=    0.5342887341E-02
guidesymcheck> mean and sd:         0.3838658838        0.3205019245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3568843907        1.3568843907       -3.9039559632
guidesymcheck> mean and sd:         0.4126414034        0.3859715559 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63363 E=    -120.961681221075     steps=   52 RMS= 0.55468E-02 Markov E=    -120.961725988517     t=     3818.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63364 E=    -120.961577206210     steps=   68 RMS= 0.74174E-02 Markov E=    -120.961681221075     t=     3818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63365 E=    -119.888354961248     steps=   71 RMS= 0.77723E-02 Markov E=    -120.961577206210     t=     3818.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63366 E=    -121.098313953000     steps=  128 RMS= 0.72900E-02 Markov E=    -120.961577206210     t=     3818.8
guidesymopt> initial guidesym value for identity orientation=    -20.36068756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44937417    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56434794     iterations=    14 aa     0.791079E-01    -1.15269        -1.22602    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74810297     iterations=     9 aa    -0.393343         1.13795         2.07584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44937417     iterations=    15 aa     0.342303E-01   -0.560635E-01     2.37824    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74810297     iterations=    11 aa      1.01650        0.161959        -1.09438    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76653929     iterations=    19 aa      1.79006         1.27603       -0.262329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47934210     iterations=    12 aa    -0.643788        0.709529       -0.309751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84198257     iterations=    12 aa     0.845429         1.30546       -0.367152    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76653929     iterations=    14 aa     0.616951         2.14264        0.490202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45764495     iterations=    14 aa     0.857516        -2.04731       -0.345139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19164651     iterations=     7 aa      1.33390        -1.39221        -1.35479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56434794     iterations=     8 aa     -2.26495       -0.324390         1.11674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47934210     iterations=    12 aa    -0.137245        -2.39933        -1.01858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56434794     iterations=     8 aa    -0.883084        -1.17667        -2.43236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84828698     iterations=    10 aa      1.14948       -0.970825        0.580726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19164651     iterations=    15 aa     0.799804         1.78967         1.43801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19164651     iterations=     9 aa      1.61035       -0.796566       -0.877429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47934210     iterations=    14 aa    -0.486037        0.846503       -0.706822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45764495     iterations=    13 aa    -0.942684        0.303117         1.02000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74810297     iterations=    15 aa     -2.30822        0.847829        -1.16360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74810297     iterations=    11 aa    -0.693744         1.12599         2.44866    
guidesymopt> BEST orientation guidesym value     -20.76653929     for aa     0.6169511343         2.142638757        0.4902017606     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0983140     RMS=    0.7290002618E-02
guidesymcheck> mean and sd:         0.4490223177        0.3518893676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.1839838304        2.1839838304       -3.8905275744
guidesymcheck> mean and sd:         0.4633916949        0.3693862039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8547917923        2.3347559655       -3.5727775325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63367 E=    -121.119175262383     steps=   63 RMS= 0.76749E-02 Markov E=    -121.098313953000     t=     3818.9
guidesymopt> initial guidesym value for identity orientation=    -20.39067932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51727659    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51727659     iterations=     7 aa    -0.687112E-01    0.192862E-01    -2.14845    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60771031     iterations=    16 aa      1.06818       -0.319904        0.939487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45552768     iterations=    12 aa    -0.952679       -0.978651         2.64655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51727659     iterations=     9 aa    -0.578109E-01   -0.187662E-01   -0.973833    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60771031     iterations=    18 aa     0.699324       -0.809035       -0.809040E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07403118     iterations=    13 aa     0.794937        -2.29878        -1.99549    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34303577     iterations=    14 aa     -2.54723       -0.882791        0.867824    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77395318     iterations=    15 aa    -0.789052       -0.361492       -0.877354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60771031     iterations=    12 aa     -2.27323       -0.459310         1.16456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51727659     iterations=     8 aa      1.88056         2.44372        0.102426E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71226740     iterations=    15 aa     -1.80906         2.17497        -1.48087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34303577     iterations=    13 aa    -0.871098         2.33126       -0.388508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01510300     iterations=     9 aa    -0.291564        -1.59046        -2.61160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71226740     iterations=    12 aa     -1.51384         2.55854        -1.52267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34303577     iterations=     9 aa    -0.709236E-01     2.57006       -0.651098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45552768     iterations=    17 aa     0.652083         1.14505        -2.53047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22036016     iterations=    13 aa     -1.52284       -0.394664         2.09219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71226740     iterations=    14 aa    -0.545770         1.13187         2.28972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04843352     iterations=    11 aa    -0.279555        -1.84713       -0.924557E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60771031     iterations=    12 aa     0.673600       -0.831392       -0.138422    
guidesymopt> BEST orientation guidesym value     -20.77395318     for aa    -0.7890520316       -0.3614920006       -0.8773543320     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1191753     RMS=    0.7674920905E-02
guidesymcheck> mean and sd:         0.4773791609        0.3808881792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7375894796        1.7375894796       -3.5545850384
guidesymcheck> mean and sd:         0.4718274161        0.3481247906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8382411150        1.9085560190       -3.8749726711
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63368 E=    -120.445739539489     steps=  108 RMS= 0.67366E-02 Markov E=    -121.119175262383     t=     3819.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63369 E=    -121.253208085749     steps=   86 RMS= 0.61374E-02 Markov E=    -121.119175262383     t=     3819.0
guidesymopt> initial guidesym value for identity orientation=    -20.31997228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40744351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32645828     iterations=     9 aa     -1.33373        0.251801         1.43282    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55990408     iterations=    13 aa     -1.95743        -1.02039       -0.301580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93656171     iterations=    12 aa    -0.385256E-01   -0.511315        -1.30375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03608134     iterations=     9 aa    -0.756385        -1.32869       -0.667450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22985864     iterations=     8 aa    -0.979188        0.903857       -0.885559    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55692495     iterations=     7 aa     -1.11375        0.144187        -1.72486    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94706062     iterations=     9 aa    -0.836170       -0.847254        -1.26376    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55692495     iterations=    22 aa     0.640881        -1.09724         2.30180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06960689     iterations=     9 aa    -0.552400         1.84220        -2.19657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22985864     iterations=    24 aa     -1.27951        0.111762        0.241086    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55990408     iterations=    16 aa     0.333863        0.926531        0.876491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47912133     iterations=    14 aa     -1.70140        -2.20028        -1.42014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81193534     iterations=    18 aa     0.308371         1.16066         2.54770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96181583     iterations=    18 aa     -1.98198        0.345760E-01    0.236237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32645828     iterations=     9 aa     -1.19599        0.498730         1.08056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00495687     iterations=    11 aa     0.511435        -1.31108        -1.46888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82346897     iterations=    10 aa     0.292725        0.172529         1.00161    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.58443859     iterations=    13 aa      1.30635         2.13838        -1.46208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22985864     iterations=     7 aa    -0.507474        -1.75502         2.44847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14522161     iterations=    12 aa    -0.794379        -1.73295       -0.457321    
guidesymopt> BEST orientation guidesym value     -20.58443859     for aa      1.306349451         2.138378223        -1.462081014     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2532081     RMS=    0.6137387539E-02
guidesymcheck> mean and sd:         0.5003817274        0.4253531182 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.0322803043        2.0322803043       -3.8710551031
guidesymcheck> mean and sd:         0.4457674005        0.3184634211 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63370 E=    -120.739329500908     steps=   81 RMS= 0.69011E-02 Markov E=    -121.253208085749     t=     3819.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63371 E=    -121.244387381382     steps=   78 RMS= 0.54858E-02 Markov E=    -121.253208085749     t=     3819.1
guidesymopt> initial guidesym value for identity orientation=    -20.33122724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44918728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16207736     iterations=    14 aa      1.33251       -0.947098       -0.498156    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40080413     iterations=    10 aa    -0.689632        0.640096        0.203569    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56334236     iterations=    23 aa     0.225558        -1.11811         1.69601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16634989     iterations=    17 aa      2.40508       -0.450569         1.75328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31357551     iterations=    18 aa     -2.64006       -0.499960         1.05792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55052205     iterations=    16 aa    -0.287483        0.965471        -1.12315    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61593523     iterations=    12 aa     -2.35151         1.01539        -1.13320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55052205     iterations=    17 aa     -2.05717        -2.03711        -1.47793    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67924680     iterations=     6 aa     -1.99316        0.642060        0.585528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55052205     iterations=    12 aa     -1.02122       -0.696257         2.29553    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98537068     iterations=    16 aa    -0.284169        0.496912       -0.135766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81396237     iterations=    10 aa     -1.27227        -2.67198        0.438265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25705941     iterations=     8 aa      1.79137       -0.531107       -0.850479E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61593523     iterations=    19 aa     0.634012        0.633614        0.446584E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16634989     iterations=    12 aa      1.61495        -1.35580         1.23247    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40080413     iterations=    10 aa     -1.02994        0.852436E-01     1.42598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55052205     iterations=    13 aa      1.64744         2.30882         1.45638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16634989     iterations=    14 aa      2.38759       -0.480684         1.74228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31357551     iterations=    12 aa     -2.50259        0.363399        0.828661    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67924680     iterations=     8 aa     0.394133         2.22920        -1.13687    
guidesymopt> BEST orientation guidesym value     -20.67924680     for aa     0.3941332559         2.229198134        -1.136871127     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2443874     RMS=    0.5485759468E-02
guidesymcheck> mean and sd:         0.4888966409        0.4137096562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.1206659542        2.1206659542       -3.8508400216
guidesymcheck> mean and sd:         0.4474781300        0.3460558617 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6670340663        2.1232130440       -3.6934973257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63372 E=    -121.244147494298     steps=   59 RMS= 0.73773E-02 Markov E=    -121.244387381382     t=     3819.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63373 E=    -121.244512723960     steps=   55 RMS= 0.52436E-02 Markov E=    -121.244147494298     t=     3819.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63374 E=    -120.354726433262     steps=  130 RMS= 0.75479E-02 Markov E=    -121.244512723960     t=     3819.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63375 E=    -120.882102438754     steps=   58 RMS= 0.77370E-02 Markov E=    -121.244512723960     t=     3819.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63376 E=    -119.346270340147     steps=  113 RMS= 0.73047E-02 Markov E=    -121.244512723960     t=     3819.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63377 E=    -120.937610559137     steps=  113 RMS= 0.79243E-02 Markov E=    -121.244512723960     t=     3819.5
guidesymopt> initial guidesym value for identity orientation=    -19.98222716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59224135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79775259     iterations=    11 aa     0.167795        -2.00701        -1.31571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90987249     iterations=    20 aa      1.20672       -0.349711       -0.872003E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79780049     iterations=     8 aa     0.128991E-01    0.204802         1.48481    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59224135     iterations=    10 aa     -2.28462         1.20140        -1.21191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51993861     iterations=    17 aa    -0.964000       -0.162891E-01    -1.56261    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59224135     iterations=    16 aa    -0.604413         3.29523        -1.39636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90987249     iterations=    20 aa      1.26139        0.304234        0.806800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45300174     iterations=    15 aa     -1.02224        0.628657E-01     1.07445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45300174     iterations=    24 aa      2.21480         1.05503         1.14790    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59224135     iterations=    16 aa     -2.26059         1.28929        -1.23548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50095221     iterations=     9 aa      2.01563        0.818888       -0.525961    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96423242     iterations=    11 aa      1.54552         1.19427        -1.51025    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.59224135     iterations=    14 aa     -1.38150        -1.74376        0.159672    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59224135     iterations=     9 aa     0.973523       -0.964011        -2.75809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96423242     iterations=     9 aa     -1.35888        -1.03668        -1.67206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50095221     iterations=    22 aa      2.00666        0.835906       -0.515947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01670986     iterations=     7 aa     -1.08809        -1.14728         1.74341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15606547     iterations=    28 aa      2.17295        -2.37860       -0.676344E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90987249     iterations=    11 aa      1.26982        0.161917        0.618669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71882333     iterations=    12 aa      1.83014        0.465116         1.58627    
guidesymopt> BEST orientation guidesym value     -20.59224135     for aa     0.9735225183       -0.9640108597        -2.758088461     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9376106     RMS=    0.7924279477E-02
guidesymcheck> mean and sd:         0.4574313000        0.3655804582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9901823851        1.9901823851       -3.7904232222
guidesymcheck> mean and sd:         0.4429104765        0.3175854652 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.4008095503        1.6003631298       -3.3819180624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63378 E=    -120.291393313943     steps=   84 RMS= 0.77623E-02 Markov E=    -120.937610559137     t=     3819.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63379 E=    -121.261429233878     steps=   73 RMS= 0.74440E-02 Markov E=    -120.937610559137     t=     3819.6
guidesymopt> initial guidesym value for identity orientation=    -20.30085474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34343385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08209081     iterations=    10 aa    -0.870878         1.38579        -1.15333    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03349778     iterations=    13 aa     -2.68921        -1.28232       -0.509042    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51788608     iterations=    11 aa     0.922660       -0.667594        0.225550    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18506619     iterations=    11 aa     -1.28442         1.67335       -0.878634    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63578070     iterations=    18 aa      1.04867       -0.471777        -2.18383    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63578070     iterations=    11 aa      1.14220        -2.33509         1.20960    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01651328     iterations=    13 aa      2.51008       -0.829943        0.459902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06214372     iterations=     7 aa      1.17056       -0.294343        -2.66594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51788608     iterations=    14 aa      1.21899         1.01734         2.46926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96821498     iterations=    13 aa     0.315748         1.44039       -0.782131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11264165     iterations=     8 aa     -1.24306        0.221359        0.577380E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60279895     iterations=    14 aa    -0.892896       -0.236735        -1.22027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03028645     iterations=     8 aa    -0.123268         1.21217       -0.346957    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63578070     iterations=    15 aa    -0.629162        -2.20396        0.559012    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03028645     iterations=     8 aa      1.44192        0.764916        -2.31577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62401237     iterations=     6 aa     0.822964        -1.10391         2.39112    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03349778     iterations=     7 aa     0.412961        0.207929        -2.38574    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63578070     iterations=    11 aa     -1.98237         1.99596        -1.37729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01651328     iterations=    15 aa     0.121121        -2.62719       -0.417880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62401237     iterations=    21 aa     -2.19051         1.71141         1.56050    
guidesymopt> BEST orientation guidesym value     -20.63578070     for aa     -1.982366847         1.995962178        -1.377285010     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2614292     RMS=    0.7444033057E-02
guidesymcheck> mean and sd:         0.4434181224        0.3127745660 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4014559501        1.4014559501       -3.9254655901
guidesymcheck> mean and sd:         0.4813862455        0.3870641670 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.2175480704        2.6246430506       -3.9414620108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63380 E=    -120.377470933534     steps=   62 RMS= 0.78033E-02 Markov E=    -121.261429233878     t=     3819.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63381 E=    -118.654303815998     steps=  110 RMS= 0.55450E-02 Markov E=    -121.261429233878     t=     3819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63382 E=    -120.103345139825     steps=  105 RMS= 0.67247E-02 Markov E=    -121.261429233878     t=     3819.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63383 E=    -119.876600141892     steps=   98 RMS= 0.74899E-02 Markov E=    -121.261429233878     t=     3819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63384 E=    -119.776416234954     steps=  102 RMS= 0.78872E-02 Markov E=    -121.261429233878     t=     3819.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63385 E=    -120.168736798801     steps=   82 RMS= 0.70062E-02 Markov E=    -121.261429233878     t=     3820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63386 E=    -121.262394324411     steps=   72 RMS= 0.42388E-02 Markov E=    -121.261429233878     t=     3820.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63387 E=    -119.120117553698     steps=   97 RMS= 0.74569E-02 Markov E=    -121.262394324411     t=     3820.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63388 E=    -120.827915309344     steps=   64 RMS= 0.76898E-02 Markov E=    -121.262394324411     t=     3820.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63389 E=    -119.850993405454     steps=  114 RMS= 0.59179E-02 Markov E=    -121.262394324411     t=     3820.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63390 E=    -120.093024257667     steps=  101 RMS= 0.69253E-02 Markov E=    -121.262394324411     t=     3820.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63391 E=    -121.253606535610     steps=   69 RMS= 0.63417E-02 Markov E=    -121.262394324411     t=     3820.3
guidesymopt> initial guidesym value for identity orientation=    -20.37437989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43670761    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69413860     iterations=    12 aa     -1.09936         1.75718       -0.196224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51854438     iterations=    14 aa      1.04258        0.543935       -0.777428    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72645981     iterations=    12 aa     0.463355        0.815214        0.511726    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73202456     iterations=     8 aa     0.167592         2.34051        0.623688    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73202456     iterations=    16 aa      1.53251         1.66982       -0.718033E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69413860     iterations=     9 aa      1.23929        0.158701         1.74097    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73202456     iterations=    11 aa     0.477128         2.26408        0.488110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69413860     iterations=    14 aa      1.26306        0.715392         2.38612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25891214     iterations=    13 aa     -1.90780       -0.871375        0.797154    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98270809     iterations=     7 aa     0.564465       -0.994717         1.19399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98363235     iterations=     6 aa    -0.573896        0.586121         1.80337    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18536557     iterations=    14 aa      1.65237        0.581345        0.918841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12781829     iterations=     8 aa    -0.491075         1.35656        0.147737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23031695     iterations=     7 aa    -0.415927         1.13361        0.614303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69413860     iterations=     7 aa     0.475895         2.22300        -1.08542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92950093     iterations=    12 aa     -1.60309         1.84835       -0.716989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14405627     iterations=    10 aa      1.77114        0.270903       -0.290559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18316853     iterations=    10 aa    -0.453447         2.36116         2.11683    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23031695     iterations=     7 aa     -1.77995        -1.25631        -1.20045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43670761     iterations=     7 aa     0.820768        -3.06310       -0.691534E-01
guidesymopt> BEST orientation guidesym value     -20.73202456     for aa      1.532507930         1.669817111       -0.7180327409E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2536065     RMS=    0.6341724355E-02
guidesymcheck> mean and sd:         0.4628778898        0.3202198115 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5794617168        1.5794617168       -3.8361293323
guidesymcheck> mean and sd:         0.4775119790        0.3502867830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5968179042        2.1691707299       -3.6963429677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63392 E=    -120.015612173956     steps=  117 RMS= 0.77079E-02 Markov E=    -121.253606535610     t=     3820.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63393 E=    -120.882897339153     steps=   58 RMS= 0.47643E-02 Markov E=    -121.253606535610     t=     3820.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63394 E=    -119.284192340563     steps=   75 RMS= 0.52909E-02 Markov E=    -121.253606535610     t=     3820.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63395 E=    -121.033901486098     steps=  117 RMS= 0.75179E-02 Markov E=    -121.253606535610     t=     3820.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63396 E=    -120.275568180038     steps=   79 RMS= 0.70172E-02 Markov E=    -121.253606535610     t=     3820.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63397 E=    -119.863247389155     steps=  108 RMS= 0.69439E-02 Markov E=    -121.253606535610     t=     3820.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63398 E=    -120.491007130497     steps=   80 RMS= 0.70285E-02 Markov E=    -121.253606535610     t=     3820.7
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63399 E=    -120.052109229154     steps=   98 RMS= 0.43690E-02 Markov E=    -121.253606535610     t=     3820.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63400 E=    -120.180288336338     steps=   74 RMS= 0.63934E-02 Markov E=    -121.253606535610     t=     3820.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63401 E=    -120.456059057481     steps=  106 RMS= 0.79391E-02 Markov E=    -121.253606535610     t=     3820.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63402 E=    -120.999642040977     steps=   89 RMS= 0.78035E-02 Markov E=    -121.253606535610     t=     3820.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63403 E=    -121.237646537588     steps=   56 RMS= 0.64129E-02 Markov E=    -121.253606535610     t=     3820.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63404 E=    -119.873800602378     steps=   71 RMS= 0.68127E-02 Markov E=    -121.253606535610     t=     3821.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63405 E=    -120.377679451499     steps=   81 RMS= 0.46839E-02 Markov E=    -121.253606535610     t=     3821.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63406 E=    -120.144559334098     steps=   90 RMS= 0.65603E-02 Markov E=    -121.253606535610     t=     3821.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63407 E=    -121.237992258641     steps=   69 RMS= 0.60874E-02 Markov E=    -121.253606535610     t=     3821.1
guidesymopt> initial guidesym value for identity orientation=    -20.34024466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38070427    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38070427     iterations=    10 aa     -2.75439        -1.59535        0.524958E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66856554     iterations=     8 aa      1.32473         2.07804        -1.39235    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34389364     iterations=    16 aa    -0.232141         2.12379       -0.250538    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31016917     iterations=    15 aa     0.260793         2.41852       -0.552374    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31006278     iterations=    10 aa    -0.723615         1.20845        -1.37520    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72086302     iterations=    10 aa     -2.30726         1.16079        -1.21915    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66856554     iterations=    17 aa    -0.493109        -1.19226        -1.92588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14514784     iterations=    10 aa     0.720080        -1.54600         1.93945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60996762     iterations=    12 aa     0.262023        -2.30957       -0.814661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94579829     iterations=     7 aa    -0.717571         1.99723        0.550947    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74514689     iterations=    13 aa      1.47412         1.75223       -0.257359E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72086302     iterations=    14 aa      1.03967       -0.752142        -2.54155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88057282     iterations=    10 aa     0.736206       -0.420396       -0.758476    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31016917     iterations=    16 aa     0.801046       -0.297030         1.39719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34389364     iterations=    15 aa    -0.254830        -1.03592        -1.02251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17906856     iterations=     8 aa    -0.676601         2.96194        0.347684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31006278     iterations=    12 aa     -1.16939       -0.786958         1.37991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17906856     iterations=    11 aa    -0.255327        0.172399        -2.32731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72086302     iterations=    17 aa      1.06817       -0.376475        -2.04552    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74514689     iterations=    12 aa      2.45621        0.723058E-01   -0.849818    
guidesymopt> BEST orientation guidesym value     -20.74514689     for aa      2.456206784        0.7230575111E-01   -0.8498178473     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2379923     RMS=    0.6087368374E-02
guidesymcheck> mean and sd:         0.4754996535        0.3317657684 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4714080897        0.3478559820 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6573985411        2.3515920209       -3.7512641154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63408 E=    -120.261127422788     steps=   86 RMS= 0.72820E-02 Markov E=    -121.237992258641     t=     3821.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63409 E=    -120.980321654623     steps=   61 RMS= 0.74170E-02 Markov E=    -121.237992258641     t=     3821.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63410 E=    -120.686237834456     steps=  135 RMS= 0.48654E-02 Markov E=    -121.237992258641     t=     3821.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63411 E=    -120.957711682146     steps=   67 RMS= 0.63617E-02 Markov E=    -121.237992258641     t=     3821.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63412 E=    -120.482895891334     steps=  168 RMS= 0.70771E-02 Markov E=    -121.237992258641     t=     3821.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63413 E=    -120.424694157511     steps=   93 RMS= 0.78180E-02 Markov E=    -121.237992258641     t=     3821.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63414 E=    -120.575229071551     steps=   66 RMS= 0.58221E-02 Markov E=    -121.237992258641     t=     3821.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63415 E=    -121.252947240486     steps=   90 RMS= 0.71815E-02 Markov E=    -121.237992258641     t=     3821.6
guidesymopt> initial guidesym value for identity orientation=    -20.29548125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33702227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22404702     iterations=     8 aa     -1.07737        0.791397         1.61608    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76506739     iterations=    13 aa     -1.02470        0.411566        -2.33832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55574482     iterations=     9 aa     0.427089        -2.13554         1.03940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64571004     iterations=    15 aa      2.31860        0.219920E-01    0.796994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68347235     iterations=    25 aa     -2.26219       -0.913186E-01     1.05414    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22404702     iterations=    18 aa      2.01035        -1.03569         1.32698    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76506739     iterations=    12 aa      2.10669        -2.02975        -1.31338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38776423     iterations=    13 aa     -2.34915       -0.454558         2.02921    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76506739     iterations=    11 aa     -1.41148         2.24230         1.13214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08869303     iterations=    13 aa    -0.606814E-01    -2.65974       -0.488582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30515669     iterations=    14 aa    -0.118167         2.13293       -0.322267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33702227     iterations=    21 aa    -0.739640E-01   -0.273536E-01    -1.39535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15925865     iterations=    10 aa     0.356036        -1.66221       -0.771827E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35398988     iterations=    13 aa      1.28466         1.78727         1.51855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51159268     iterations=     8 aa     -2.13708       -0.859201E-01    0.779738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35398988     iterations=     9 aa     -1.05360        -1.07024         1.71000    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76506739     iterations=    11 aa    -0.641367       -0.557959       -0.314468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99606298     iterations=     9 aa     0.299717        0.122403        0.507288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64571004     iterations=    17 aa      2.32349        0.589582E-01    0.812817    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.76506739     iterations=    17 aa    -0.342740       -0.785064        0.517977    
guidesymopt> BEST orientation guidesym value     -20.76506739     for aa      2.106685581        -2.029746192        -1.313381372     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2529472     RMS=    0.7181493255E-02
guidesymcheck> mean and sd:         0.4683467206        0.3289106334 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4618867024        0.3434309818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6351165397        2.4159810357       -3.7003693704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63416 E=    -120.430311948128     steps=  137 RMS= 0.76118E-02 Markov E=    -121.252947240486     t=     3821.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63417 E=    -120.407023615808     steps=   80 RMS= 0.65401E-02 Markov E=    -121.252947240486     t=     3821.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63418 E=    -119.707159599083     steps=   70 RMS= 0.74538E-02 Markov E=    -121.252947240486     t=     3821.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63419 E=    -119.223325822597     steps=  105 RMS= 0.73772E-02 Markov E=    -121.252947240486     t=     3821.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63420 E=    -119.864513863813     steps=  111 RMS= 0.53874E-02 Markov E=    -121.252947240486     t=     3821.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63421 E=    -121.253416187254     steps=   77 RMS= 0.69233E-02 Markov E=    -121.252947240486     t=     3822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63422 E=    -120.642841940425     steps=   72 RMS= 0.74733E-02 Markov E=    -121.253416187254     t=     3822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63423 E=    -120.036025815943     steps=   86 RMS= 0.61612E-02 Markov E=    -121.253416187254     t=     3822.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63424 E=    -121.253973033498     steps=   88 RMS= 0.64029E-02 Markov E=    -121.253416187254     t=     3822.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63425 E=    -120.558560612916     steps=   91 RMS= 0.54924E-02 Markov E=    -121.253973033498     t=     3822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63426 E=    -121.253429516274     steps=   63 RMS= 0.69224E-02 Markov E=    -121.253973033498     t=     3822.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63427 E=    -119.588780081157     steps=  173 RMS= 0.52945E-02 Markov E=    -121.253429516274     t=     3822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63428 E=    -120.173031404747     steps=   98 RMS= 0.74590E-02 Markov E=    -121.253429516274     t=     3822.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63429 E=    -119.831707984597     steps=  155 RMS= 0.79106E-02 Markov E=    -121.253429516274     t=     3822.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63430 E=    -121.198388105162     steps=   86 RMS= 0.57085E-02 Markov E=    -121.253429516274     t=     3822.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63431 E=    -120.491728752505     steps=   75 RMS= 0.67826E-02 Markov E=    -121.253429516274     t=     3822.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63432 E=    -120.631426847714     steps=   91 RMS= 0.42388E-02 Markov E=    -121.253429516274     t=     3822.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63433 E=    -119.663082271477     steps=  101 RMS= 0.67141E-02 Markov E=    -121.253429516274     t=     3822.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63434 E=    -119.148602720425     steps=  116 RMS= 0.69654E-02 Markov E=    -121.253429516274     t=     3822.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63435 E=    -120.631301200486     steps=   70 RMS= 0.48126E-02 Markov E=    -121.253429516274     t=     3822.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63436 E=    -121.401516364817     steps=   88 RMS= 0.69725E-02 Markov E=    -121.253429516274     t=     3822.8
guidesymopt> initial guidesym value for identity orientation=    -20.03236469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72938383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90818799     iterations=     7 aa    -0.123432        0.511216       -0.793923    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72938383     iterations=    20 aa     -1.94325         2.00932         1.19914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16310634     iterations=    13 aa      2.13888        0.257551         2.36772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62272029     iterations=     9 aa    -0.519637        0.615532         1.13972    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72938383     iterations=    16 aa    -0.350757       -0.745131        0.445208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01181463     iterations=    15 aa     -1.42263       -0.941316E-01    0.565438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90469635     iterations=    17 aa     -1.25608       -0.725771        0.642832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90469635     iterations=    14 aa     0.987798         1.63702         1.28082    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72938383     iterations=    11 aa    -0.889762       -0.116319        -1.43694    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72938383     iterations=     9 aa      1.20623         1.99233        0.132055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65241075     iterations=    20 aa    -0.421054         1.15514         2.19718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65241075     iterations=    10 aa     0.832673        0.499045       -0.301097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29355924     iterations=    11 aa     -1.06611       -0.169436         1.81656    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91751038     iterations=    16 aa    -0.155322        -2.12397        -2.34090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65241075     iterations=     9 aa     0.158923        -2.37324         1.00394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91379727     iterations=    14 aa     0.360039        -1.67959       -0.112794    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72938383     iterations=    11 aa    -0.951352        0.796116E-01    -1.83151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90469635     iterations=     8 aa     0.652215         1.91542         1.55621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91751038     iterations=    10 aa     -1.56221       -0.716721        0.732404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93800664     iterations=     9 aa     -1.91951        0.775578         1.15436    
guidesymopt> BEST orientation guidesym value     -20.72938383     for aa      1.206233775         1.992325708        0.1320545980     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4015164     RMS=    0.6972468600E-02
guidesymcheck> mean and sd:         0.4511144101        0.3943591014 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7583664717        1.7583664717       -2.7423948768
guidesymcheck> mean and sd:         0.4416029899        0.3815925132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.6127092905        2.4907875628       -3.6220424048
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63437 E=    -120.724093807114     steps=  124 RMS= 0.62913E-02 Markov E=    -121.401516364817     t=     3822.9
guidesymopt> initial guidesym value for identity orientation=    -20.17051105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21057560    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31546715     iterations=    11 aa      2.12553       -0.905020        0.589406    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46520890     iterations=    28 aa     0.985521       -0.307615        0.890957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33138053     iterations=    11 aa      1.08468        -1.94593       -0.500385    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46520890     iterations=    13 aa     0.313463       -0.981023       -0.861403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98645253     iterations=     9 aa     -1.96788       -0.626418        0.601206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83762925     iterations=     9 aa     -1.42000        -2.37244        0.203827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99762642     iterations=    13 aa     0.620143        -1.90181        -1.40609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46205021     iterations=    11 aa     0.585387        0.766231        0.345050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31546715     iterations=     9 aa     -2.63128        -1.32812        -1.41004    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62099253     iterations=    14 aa     -1.02848        0.752940        -2.67135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46205021     iterations=    24 aa      2.55543        -1.62989         1.51816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86246153     iterations=    11 aa     0.576164        0.600874         2.76252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02125303     iterations=    10 aa     -1.56846        -2.32542       -0.780059    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.62099253     iterations=    20 aa     -1.05121        0.444581        -2.27255    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33138053     iterations=     8 aa     0.493409        -2.25508       -0.809173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46205021     iterations=    11 aa     0.460422        0.862239        0.642979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46520890     iterations=    10 aa     0.998303       -0.280808        0.942432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23887114     iterations=    13 aa    -0.221414        0.979978         1.57065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98645253     iterations=    12 aa     -1.49815        -1.69618         1.21913    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62099253     iterations=    10 aa      2.45063       -0.555486        -1.04132    
guidesymopt> BEST orientation guidesym value     -20.62099253     for aa     -1.028481516        0.7529403438        -2.671353681     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7240938     RMS=    0.6291327617E-02
guidesymcheck> mean and sd:         0.4549772364        0.3997437841 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4238305229        0.3302541853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4349376883        2.9603518924       -3.2992681346
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63438 E=    -119.454776503403     steps=   77 RMS= 0.52863E-02 Markov E=    -120.724093807114     t=     3823.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63439 E=    -119.967268745226     steps=   76 RMS= 0.66217E-02 Markov E=    -120.724093807114     t=     3823.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63440 E=    -118.800475052638     steps=  168 RMS= 0.53808E-02 Markov E=    -120.724093807114     t=     3823.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63441 E=    -119.756043382787     steps=  130 RMS= 0.71601E-02 Markov E=    -120.724093807114     t=     3823.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63442 E=    -120.121313066000     steps=  127 RMS= 0.76091E-02 Markov E=    -120.724093807114     t=     3823.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63443 E=    -119.883029065704     steps=  107 RMS= 0.78431E-02 Markov E=    -120.724093807114     t=     3823.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63444 E=    -120.821697480356     steps=   97 RMS= 0.78551E-02 Markov E=    -120.724093807114     t=     3823.4
guidesymopt> initial guidesym value for identity orientation=    -20.25338027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30465925    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55998643     iterations=    12 aa    -0.417700E-01    -2.29971        0.893901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07756141     iterations=    12 aa     -1.30113        -1.04971        -1.67113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20235459     iterations=    13 aa      2.38230       -0.228111        0.861266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97576199     iterations=    17 aa     -1.30767        0.788090        -1.04410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30465925     iterations=    26 aa     0.135305        0.816564E-01    -3.45326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05861106     iterations=     9 aa     0.256045        -1.21738        0.450238E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20235459     iterations=     8 aa     -1.09745       -0.253768         2.11705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07756141     iterations=    13 aa    -0.582563         1.62145        0.283623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15947502     iterations=    14 aa     -1.39497       -0.521911        0.950146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42724833     iterations=    13 aa      1.12187        0.407553         2.00435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42724833     iterations=    12 aa    -0.348373        -1.14085        -2.00137    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97576199     iterations=    14 aa     -1.00816        -1.20033         1.24739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86872543     iterations=     6 aa     -2.84136        0.475038       -0.433272    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88965131     iterations=    12 aa      1.60252        -1.79130       -0.903626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07756141     iterations=    11 aa    -0.304625E-01    -1.43276       -0.287985    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75877136     iterations=    14 aa     0.149931         2.28521        0.765362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55998643     iterations=    13 aa     -1.38850        0.974597         3.06992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20235459     iterations=    27 aa    -0.641250        0.643878        0.260951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30798351     iterations=    14 aa     0.501487        -2.21176       -0.779535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07756141     iterations=    15 aa     -1.83089       -0.575519        -2.19221    
guidesymopt> BEST orientation guidesym value     -20.75877136     for aa     0.1499311446         2.285207200        0.7653619338     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8216975     RMS=    0.7855056049E-02
guidesymcheck> mean and sd:         0.3811280424        0.2570936676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3313546341        1.3313546341       -2.2948806831
guidesymcheck> mean and sd:         0.3976062208        0.2789895043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63445 E=    -120.217549788397     steps=  129 RMS= 0.72757E-02 Markov E=    -120.821697480356     t=     3823.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63446 E=    -120.794907645703     steps=   67 RMS= 0.59436E-02 Markov E=    -120.821697480356     t=     3823.5
guidesymopt> initial guidesym value for identity orientation=    -20.44061858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03601913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43396737     iterations=     9 aa      1.76499       -0.832044        0.723501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67608740     iterations=    15 aa     0.897648       -0.231984        0.824358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61373125     iterations=     9 aa      2.24909       -0.112765        0.901385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61373125     iterations=    13 aa    -0.364383        0.992535       -0.702223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07314947     iterations=    10 aa     0.340553        0.129968       -0.983950    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03601913     iterations=    14 aa    -0.317949E-01    -1.03651         1.35040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61373125     iterations=    19 aa    -0.132580        -2.25387       -0.917590    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27927051     iterations=    11 aa     0.557001        -1.40997        0.611919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92786798     iterations=    12 aa      1.25827       -0.854931        -2.52746    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03601913     iterations=    15 aa      1.04964         1.94070        0.303920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61373125     iterations=    14 aa      2.31632        0.557037         1.18576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61373125     iterations=    13 aa      1.22098        -1.72319       -0.146221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43396737     iterations=    11 aa      2.14052        0.113298         1.33475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27927051     iterations=    11 aa     -1.17124         1.33504         1.07976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25148530     iterations=     8 aa    -0.161524       -0.517685         1.54029    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03601913     iterations=     9 aa     -1.04372        0.970590        -2.76520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05465638     iterations=    14 aa    -0.827271         1.68545        0.382234    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03601913     iterations=    13 aa     0.837215E-01    -1.06306         1.54763    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09795663     iterations=    16 aa    -0.250978        0.667264        -1.12732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67608740     iterations=    14 aa    -0.386300        -1.07983        -2.23167    
guidesymopt> BEST orientation guidesym value     -21.03601913     for aa      2.073229160        0.8239621458       -0.4752520667     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7949076     RMS=    0.5943626317E-02
guidesymcheck> mean and sd:         0.4089117951        0.3277725318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4295251065        1.4295251065       -3.7714832816
guidesymcheck> mean and sd:         0.3823124406        0.2771768753 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63447 E=    -120.542797124267     steps=  104 RMS= 0.54435E-02 Markov E=    -120.794907645703     t=     3823.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63448 E=    -119.973413572684     steps=  152 RMS= 0.69431E-02 Markov E=    -120.794907645703     t=     3823.7
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63449 E=    -120.790140878540     steps=   69 RMS= 0.78536E-02 Markov E=    -120.794907645703     t=     3823.7
guidesymopt> initial guidesym value for identity orientation=    -20.46382955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10474868    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62952388     iterations=     9 aa    -0.570753E-01    0.101136        0.635526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04760902     iterations=    12 aa     0.890058        -2.17309         1.24957    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52163718     iterations=     9 aa      2.16630        0.889213         1.67696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71373328     iterations=    10 aa     0.854306       -0.388199        0.517901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64133882     iterations=    15 aa     -2.05179         1.29442        0.201989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04760902     iterations=    20 aa     0.191694         1.11290        0.950613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71373328     iterations=    11 aa      1.02215        0.969258E-01     1.47448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71373328     iterations=    10 aa     -1.93731         1.09027        0.213488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64133882     iterations=     9 aa     0.839046        0.207631         1.94776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41650366     iterations=    11 aa    -0.406951        -2.03056        -1.39473    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10474868     iterations=    16 aa      2.36681       -0.679682        -1.15698    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10474868     iterations=    14 aa      2.27912        -1.24463        -1.32450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14392757     iterations=    19 aa      1.24906        0.567300E-01    0.674462E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10474868     iterations=    15 aa      1.82330         1.20695       -0.274331    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73917979     iterations=    15 aa     0.605787        -2.06278       -0.517691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69232544     iterations=    17 aa     0.817140         1.11512        -2.65120    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71373328     iterations=     6 aa     0.410671         2.42749        -1.05637    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10474868     iterations=    19 aa    -0.227926       -0.983619        0.949868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71373328     iterations=    24 aa    -0.546914        -1.10925        -2.39901    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10474868     iterations=    13 aa    -0.160222        -1.00955         1.07796    
guidesymopt> BEST orientation guidesym value     -21.10474868     for aa     0.8954665203         2.006708644        0.3693599213     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7901409     RMS=    0.7853555052E-02
guidesymcheck> mean and sd:         0.3966117712        0.3083634468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4013305246        1.4013305246       -3.7801385574
guidesymcheck> mean and sd:         0.3867328930        0.2746513347 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63450 E=    -120.392301606514     steps=  108 RMS= 0.67828E-02 Markov E=    -120.790140878540     t=     3823.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63451 E=    -120.791117268732     steps=   56 RMS= 0.67979E-02 Markov E=    -120.790140878540     t=     3823.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63452 E=    -118.891345072982     steps=   55 RMS= 0.58883E-02 Markov E=    -120.791117268732     t=     3823.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63453 E=    -119.007192551220     steps=  102 RMS= 0.77662E-02 Markov E=    -120.791117268732     t=     3824.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63454 E=    -120.790723188358     steps=   48 RMS= 0.62080E-02 Markov E=    -120.791117268732     t=     3824.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63455 E=    -120.080083109159     steps=   65 RMS= 0.77624E-02 Markov E=    -120.790723188358     t=     3824.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63456 E=    -119.765796827232     steps=   96 RMS= 0.70357E-02 Markov E=    -120.790723188358     t=     3824.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63457 E=    -119.303502001460     steps=  145 RMS= 0.61037E-02 Markov E=    -120.790723188358     t=     3824.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63458 E=    -119.929216260139     steps=  279 RMS= 0.65832E-02 Markov E=    -120.790723188358     t=     3824.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63459 E=    -119.724541128407     steps=   98 RMS= 0.65422E-02 Markov E=    -120.790723188358     t=     3824.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63460 E=    -119.964901632067     steps=  122 RMS= 0.53858E-02 Markov E=    -120.790723188358     t=     3824.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63461 E=    -120.385304940781     steps=   86 RMS= 0.68088E-02 Markov E=    -120.790723188358     t=     3824.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63462 E=    -120.310770340601     steps=   66 RMS= 0.64490E-02 Markov E=    -120.790723188358     t=     3824.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63463 E=    -120.790496721972     steps=   69 RMS= 0.72117E-02 Markov E=    -120.790723188358     t=     3824.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63464 E=    -119.767513800376     steps=   90 RMS= 0.76544E-02 Markov E=    -120.790496721972     t=     3824.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63465 E=    -119.209969831956     steps=  103 RMS= 0.70968E-02 Markov E=    -120.790496721972     t=     3824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63466 E=    -120.791527148034     steps=   56 RMS= 0.73596E-02 Markov E=    -120.790496721972     t=     3824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63467 E=    -120.790697357842     steps=   80 RMS= 0.79020E-02 Markov E=    -120.791527148034     t=     3824.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63468 E=    -119.405314993834     steps=  148 RMS= 0.63261E-02 Markov E=    -120.790697357842     t=     3824.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63469 E=    -119.626816648237     steps=   76 RMS= 0.70156E-02 Markov E=    -120.790697357842     t=     3824.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63470 E=    -120.683853421421     steps=   70 RMS= 0.63821E-02 Markov E=    -120.790697357842     t=     3824.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63471 E=    -119.744728618853     steps=  145 RMS= 0.73589E-02 Markov E=    -120.790697357842     t=     3825.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63472 E=    -120.137717884526     steps=   77 RMS= 0.55345E-02 Markov E=    -120.790697357842     t=     3825.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63473 E=    -120.459209710547     steps=   63 RMS= 0.59833E-02 Markov E=    -120.790697357842     t=     3825.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63474 E=    -120.049478409006     steps=  117 RMS= 0.79249E-02 Markov E=    -120.790697357842     t=     3825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63475 E=    -119.074363378904     steps=  103 RMS= 0.68255E-02 Markov E=    -120.790697357842     t=     3825.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63476 E=    -119.825661139486     steps=  105 RMS= 0.65792E-02 Markov E=    -120.790697357842     t=     3825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63477 E=    -120.790443645843     steps=   50 RMS= 0.79257E-02 Markov E=    -120.790697357842     t=     3825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63478 E=    -120.790992535910     steps=   64 RMS= 0.61954E-02 Markov E=    -120.790443645843     t=     3825.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63479 E=    -120.421852583090     steps=   85 RMS= 0.70961E-02 Markov E=    -120.790992535910     t=     3825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63480 E=    -120.351549495445     steps=   83 RMS= 0.71287E-02 Markov E=    -120.790992535910     t=     3825.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63481 E=    -120.791107556865     steps=   63 RMS= 0.67446E-02 Markov E=    -120.790992535910     t=     3825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63482 E=    -119.312254938961     steps=   82 RMS= 0.35645E-02 Markov E=    -120.791107556865     t=     3825.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63483 E=    -119.882122875092     steps=   99 RMS= 0.51820E-02 Markov E=    -120.791107556865     t=     3825.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63484 E=    -120.613229819758     steps=   76 RMS= 0.66756E-02 Markov E=    -120.791107556865     t=     3825.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63485 E=    -119.928867903395     steps=  130 RMS= 0.76470E-02 Markov E=    -120.791107556865     t=     3825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63486 E=    -120.339016078471     steps=   53 RMS= 0.62540E-02 Markov E=    -120.791107556865     t=     3825.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63487 E=    -119.882056106159     steps=   60 RMS= 0.54405E-02 Markov E=    -120.791107556865     t=     3825.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63488 E=    -119.440131796231     steps=  128 RMS= 0.65984E-02 Markov E=    -120.791107556865     t=     3825.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63489 E=    -119.135086487270     steps=   80 RMS= 0.54580E-02 Markov E=    -120.791107556865     t=     3825.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63490 E=    -119.655199817735     steps=   94 RMS= 0.79617E-02 Markov E=    -120.791107556865     t=     3825.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63491 E=    -120.100438697336     steps=  105 RMS= 0.44860E-02 Markov E=    -120.791107556865     t=     3826.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63492 E=    -120.790430934974     steps=   50 RMS= 0.73005E-02 Markov E=    -120.791107556865     t=     3826.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63493 E=    -118.609532971610     steps=   90 RMS= 0.72900E-02 Markov E=    -120.790430934974     t=     3826.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63494 E=    -120.225283544153     steps=  132 RMS= 0.69395E-02 Markov E=    -120.790430934974     t=     3826.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63495 E=    -120.671395595812     steps=   79 RMS= 0.79583E-02 Markov E=    -120.790430934974     t=     3826.2
guidesymopt> initial guidesym value for identity orientation=    -20.40679475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96216668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24092470     iterations=    11 aa     -1.72208        0.885587         1.53420    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05911242     iterations=     9 aa     0.565836        -1.07152         2.27104    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03587920     iterations=     9 aa      1.32850        0.841562       -0.293226    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05911242     iterations=    20 aa     0.226915        -1.06879         1.78504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72791333     iterations=    19 aa     -1.01649        0.324951        0.883199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24092470     iterations=    15 aa     0.204912         1.65948       -0.241345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03174639     iterations=     7 aa     -1.98625       -0.296412        0.525009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24092470     iterations=    15 aa    -0.842799        -1.30640       -0.979620    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05911242     iterations=    15 aa     -2.82587         1.28861         1.48446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42509883     iterations=    17 aa    -0.363849E-01    0.547572E-02     1.79897    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24092470     iterations=     8 aa     -1.56706       -0.819846        -1.75653    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12688458     iterations=    20 aa     -1.15566        -1.21805         1.33439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42509883     iterations=    12 aa    -0.431677E-01   -0.191435E-01     2.93235    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46868653     iterations=     9 aa      2.04634         1.62950         1.81377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96216668     iterations=     8 aa     0.701350E-02    -2.22268        0.869280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72791333     iterations=    10 aa    -0.127849         1.09320        -1.19181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39860873     iterations=    15 aa      1.73071         2.80504        0.146014E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72791333     iterations=    11 aa     -1.89314        -1.94552        -1.53336    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42509883     iterations=    11 aa    -0.350660E-01    0.800489E-02     1.64886    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05911242     iterations=    10 aa     0.851531        -1.02834         2.61851    
guidesymopt> BEST orientation guidesym value     -21.05911242     for aa     -2.825871216         1.288609525         1.484460706     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6713956     RMS=    0.7958272236E-02
guidesymcheck> mean and sd:         0.4019043036        0.3084579447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3437750789        1.3437750789       -3.7628696152
guidesymcheck> mean and sd:         0.3882510308        0.2877750940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.3103553523        1.8103188517       -2.7017591951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63496 E=    -120.645721865953     steps=   66 RMS= 0.72574E-02 Markov E=    -120.671395595812     t=     3826.3
guidesymopt> initial guidesym value for identity orientation=    -20.60650961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62327066    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15410194     iterations=    12 aa      1.04543         1.95994        0.316767    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12821449     iterations=     8 aa     -1.98534       -0.604478        0.774041    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15410194     iterations=    10 aa    -0.971776       -0.199896        -1.09323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00266838     iterations=    13 aa    -0.590221        -1.78345         1.39369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77426201     iterations=    11 aa     0.755192       -0.255460        0.920110    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16162020     iterations=     9 aa     0.694508        -1.09709        0.667445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15454907     iterations=    14 aa    -0.975869         1.51831         1.14314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12585560     iterations=     7 aa     -1.19292         1.78156        -1.31842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91954241     iterations=    13 aa      1.27705        -1.73682       -0.800852E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15410194     iterations=    10 aa      1.34989         1.74493        0.130199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91954241     iterations=    19 aa      2.29170       -0.276367        0.897891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12398086     iterations=     6 aa    -0.667071        0.998995        0.584416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62327066     iterations=    10 aa    -0.354331E-01    0.514388E-02     3.01746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91954241     iterations=    11 aa     -1.07940        0.146782         1.44735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77426201     iterations=    18 aa     0.736623         2.50321       -0.911901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77426201     iterations=    10 aa      1.57052         2.28986        -1.09670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39644422     iterations=     8 aa     -1.00751        -1.23935        -1.15735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12398086     iterations=     8 aa     -1.59328       -0.113312         2.34115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77426201     iterations=    18 aa     0.894862        0.557618         2.55760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91954241     iterations=     6 aa      1.10307        0.926310        -2.67724    
guidesymopt> BEST orientation guidesym value     -21.15410194     for aa      1.045431049         1.959942584        0.3167666113     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6457219     RMS=    0.7257350090E-02
guidesymcheck> mean and sd:         0.4022321755        0.3079817677 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4602705439        1.4602705439       -3.3596648752
guidesymcheck> mean and sd:         0.3825646780        0.2748197941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.2513097757        1.6630919559       -2.6285222434
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63497 E=    -120.457784578499     steps=   55 RMS= 0.74801E-02 Markov E=    -120.645721865953     t=     3826.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63498 E=    -120.014889234139     steps=   88 RMS= 0.60537E-02 Markov E=    -120.645721865953     t=     3826.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63499 E=    -120.932269884862     steps=  107 RMS= 0.53994E-02 Markov E=    -120.645721865953     t=     3826.5
guidesymopt> initial guidesym value for identity orientation=    -20.42764394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07710347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73330529     iterations=    24 aa     -2.22870        -1.76022         1.10869    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07710347     iterations=    19 aa      2.01804        0.979371       -0.323941    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07710347     iterations=    10 aa      1.79442         1.31798       -0.126088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05539926     iterations=    13 aa    -0.749763         2.02528        -1.13798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73330529     iterations=    18 aa    -0.602874       -0.860760        -2.63429    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14474522     iterations=     9 aa     -1.38745        0.508081       -0.783716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73330529     iterations=    19 aa     -1.67116         1.71114       -0.207195E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93531478     iterations=     7 aa      1.37669         1.27325         2.36850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50286160     iterations=     9 aa     0.940493E-01    0.250881E-01    -2.58696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12819302     iterations=     9 aa    -0.370694        0.367564        -2.04414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73330529     iterations=    22 aa     -2.32870        0.724154        0.437843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74952047     iterations=    14 aa      1.95018        -1.02277        0.468040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73330529     iterations=    11 aa     0.681279       -0.340608        0.593337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83070686     iterations=     7 aa      1.17905       -0.473124        -1.93232    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07710347     iterations=    13 aa     -1.04831        0.336623        -1.94222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89763556     iterations=    13 aa     -1.71887         2.38373        -1.68311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89763556     iterations=    15 aa      1.21540        -1.04401        -2.71540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74952047     iterations=    16 aa    -0.883536        0.474366        0.736158    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89763556     iterations=    17 aa    -0.544117         1.18797         2.00533    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93531478     iterations=     5 aa     0.362343        -1.35185       -0.943836    
guidesymopt> BEST orientation guidesym value     -21.07710347     for aa    -0.8842357989       -0.3228931616       -0.7385151125     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9322699     RMS=    0.5399406143E-02
guidesymcheck> mean and sd:         0.4134979535        0.3276847960 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4064758436        0.3145580645 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5050643415        1.7390086290       -3.9193079296
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63500 E=    -119.324118181649     steps=  119 RMS= 0.49100E-02 Markov E=    -120.932269884862     t=     3826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63501 E=    -120.529377715072     steps=  111 RMS= 0.75937E-02 Markov E=    -120.932269884862     t=     3826.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63502 E=    -120.448660158211     steps=   89 RMS= 0.74550E-02 Markov E=    -120.932269884862     t=     3826.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63503 E=    -120.237563261958     steps=   99 RMS= 0.74422E-02 Markov E=    -120.932269884862     t=     3826.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63504 E=    -119.569753580735     steps=  169 RMS= 0.74972E-02 Markov E=    -120.932269884862     t=     3826.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63505 E=    -120.910503844902     steps=   82 RMS= 0.66616E-02 Markov E=    -120.932269884862     t=     3826.9
guidesymopt> initial guidesym value for identity orientation=    -20.45482970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46920208    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88573137     iterations=    13 aa      2.25711         1.42837         1.45783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88021056     iterations=    12 aa     -1.31998         2.02469       -0.149093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88573137     iterations=    23 aa     -1.21844       -0.571208         2.38896    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14729297     iterations=    15 aa     -1.05669        0.451478        -2.12492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46920208     iterations=     8 aa     0.450748E-01    0.578159E-01    -2.59892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23732966     iterations=     5 aa     0.303637        -1.23119        0.125532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88573137     iterations=    14 aa      2.30399       -0.123720        0.951367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17616258     iterations=    12 aa     -1.29599        -1.40194        -1.44376    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53816974     iterations=    10 aa    -0.774576         1.52572        0.704787    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14729297     iterations=    22 aa    -0.923842       -0.252375       -0.912558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03161668     iterations=    10 aa     0.438070       -0.387057        -2.23522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03161668     iterations=    11 aa    -0.248182        0.656902         2.94629    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14729297     iterations=    14 aa    -0.336910       -0.889852        0.832584    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14729297     iterations=    12 aa     -1.00727       -0.125713E-01    -1.37855    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26911817     iterations=     8 aa     0.295664E-01    -1.48732        -2.20405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95348051     iterations=     8 aa    -0.309485E-01     1.13768         1.32960    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14729297     iterations=    10 aa      2.38209       -0.544567        -1.01036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13786305     iterations=     7 aa     0.181167        0.403188       -0.458695E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14729297     iterations=    15 aa      2.02626        0.960525       -0.346815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18798140     iterations=    11 aa      2.07105        -1.93551       -0.526430    
guidesymopt> BEST orientation guidesym value     -21.14729297     for aa    -0.9238418050       -0.2523747497       -0.9125578721     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9105038     RMS=    0.6661616850E-02
guidesymcheck> mean and sd:         0.4093522612        0.3306110375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4976023761        1.4976023761       -3.4104813262
guidesymcheck> mean and sd:         0.4136693800        0.3163599003 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63506 E=    -119.701826110926     steps=  119 RMS= 0.57419E-02 Markov E=    -120.910503844902     t=     3827.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63507 E=    -120.954768921048     steps=   88 RMS= 0.62042E-02 Markov E=    -120.910503844902     t=     3827.0
guidesymopt> initial guidesym value for identity orientation=    -20.37514983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25084526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48238851     iterations=    14 aa    -0.164074       -0.162358E-01     2.46894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63949685     iterations=     7 aa      2.34555       -0.164484        0.595520    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38524579     iterations=     7 aa      1.38367        0.524730        0.373868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16768874     iterations=     9 aa    -0.417424        0.179136        -1.25033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40619070     iterations=     8 aa      1.48780       -0.838241       -0.885190    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25084526     iterations=    10 aa      2.28319        -1.17382        -1.19449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76238086     iterations=    21 aa      1.72998        -1.20360        0.308243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48238851     iterations=    26 aa      3.07926        0.312452        0.184601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48238851     iterations=     8 aa    -0.890101E-01    0.924874E-01    0.665789    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25084526     iterations=    15 aa    -0.598850         2.41447         1.08438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48238851     iterations=     7 aa    -0.159899       -0.493545E-02     2.33372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48238851     iterations=     7 aa     0.353538E-01    0.132066        -1.38696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26539872     iterations=     8 aa      1.72524        0.442597E-01     2.36473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97618300     iterations=    13 aa    -0.963662        -1.88792        0.332682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97618300     iterations=     8 aa     0.788688        -2.25218         1.20870    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48238851     iterations=    12 aa    -0.111839        0.719523E-01     1.13085    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53301501     iterations=    12 aa      1.65533       -0.856582         1.57232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97618300     iterations=    18 aa     0.606134E-01    -2.24276        0.900078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40619070     iterations=     9 aa     -1.21064         1.13828        -1.29648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39042321     iterations=    10 aa     -1.36457         1.38775        -1.04968    
guidesymopt> BEST orientation guidesym value     -21.25084526     for aa    -0.9423739702       -0.1999422579       -0.9849703861     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9547689     RMS=    0.6204200572E-02
guidesymcheck> mean and sd:         0.4131409865        0.3336849568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4441366436        1.4441366436       -2.8941354600
guidesymcheck> mean and sd:         0.3903035969        0.2998429536 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5528440480        1.6993904125       -3.1966418220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63508 E=    -120.786690718660     steps=  105 RMS= 0.68034E-02 Markov E=    -120.954768921048     t=     3827.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63509 E=    -119.505968599171     steps=  101 RMS= 0.60869E-02 Markov E=    -120.954768921048     t=     3827.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63510 E=    -120.807891025132     steps=   71 RMS= 0.58788E-02 Markov E=    -120.954768921048     t=     3827.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63511 E=    -120.590329367544     steps=   91 RMS= 0.66283E-02 Markov E=    -120.954768921048     t=     3827.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63512 E=    -120.521886880325     steps=  144 RMS= 0.53824E-02 Markov E=    -120.954768921048     t=     3827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63513 E=    -118.966866073300     steps=  130 RMS= 0.66654E-02 Markov E=    -120.954768921048     t=     3827.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63514 E=    -120.680050659004     steps=   57 RMS= 0.61994E-02 Markov E=    -120.954768921048     t=     3827.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63515 E=    -120.302163673196     steps=  158 RMS= 0.77406E-02 Markov E=    -120.954768921048     t=     3827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63516 E=    -119.510804552949     steps=   79 RMS= 0.65344E-02 Markov E=    -120.954768921048     t=     3827.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63517 E=    -120.715318865135     steps=  123 RMS= 0.61130E-02 Markov E=    -120.954768921048     t=     3827.7
guidesymopt> initial guidesym value for identity orientation=    -20.43798624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11591028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94319745     iterations=    10 aa      1.21498       -0.730027        -2.32690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64593730     iterations=    10 aa      2.43111        0.336548        0.843507    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94319745     iterations=    10 aa     -2.25664        0.662009        -1.22130    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69274268     iterations=    25 aa     0.483899       -0.742903       -0.350889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39004867     iterations=    14 aa     -1.01495         1.81091        -1.44112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17140065     iterations=    15 aa    -0.939362        -1.52922       -0.509298E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94319745     iterations=    13 aa      1.09715        -1.24129        -2.79626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44573122     iterations=    17 aa      3.05148       -0.762099        0.271634E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69274268     iterations=    12 aa     0.686386       -0.556790        0.231894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69274268     iterations=    18 aa      3.15846        0.876750        -1.36134    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11591028     iterations=    12 aa    -0.968751        0.778207        -2.63056    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11591028     iterations=    16 aa    -0.873357       -0.253430       -0.902009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66754874     iterations=     9 aa     0.362443        -2.15640       -0.542192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00138681     iterations=     7 aa     0.655391        -1.05948        0.252775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20561678     iterations=    11 aa     0.752763         1.49248         2.46346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44573122     iterations=    19 aa     -1.65483         2.68136       -0.235874E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87226413     iterations=    11 aa     0.420461        -2.89413         1.00329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66754874     iterations=    14 aa     0.626793        -2.07009       -0.397053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69274268     iterations=    10 aa      1.02482        0.267605         1.95956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66754874     iterations=    16 aa     -1.27019        -2.11683        -1.25199    
guidesymopt> BEST orientation guidesym value     -21.11591028     for aa     -1.000157401        0.5707732485        -2.357832247     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7153189     RMS=    0.6113018636E-02
guidesymcheck> mean and sd:         0.4035242420        0.2848184073 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3017304286        1.3017304286       -3.5497550196
guidesymcheck> mean and sd:         0.4009303271        0.2897573557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6229248543        2.5291825357       -3.3348122582
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63518 E=    -121.207077646609     steps=  124 RMS= 0.78831E-02 Markov E=    -120.715318865135     t=     3827.8
guidesymopt> initial guidesym value for identity orientation=    -20.19627429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02027094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82872466     iterations=    12 aa     -1.09574         1.12346         2.63596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78533341     iterations=    12 aa     -1.96744        -2.09031        -1.28226    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02027094     iterations=    11 aa    -0.187669       -0.966399        0.829525    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64399434     iterations=    21 aa     0.993445       -0.143003         1.21861    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02027094     iterations=    10 aa     -1.17423        0.587827        -2.50201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78533341     iterations=     7 aa     0.311068        0.986528        -2.08840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12539746     iterations=     8 aa      1.01305         2.38513       -0.418802    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02027094     iterations=    12 aa    -0.991158       -0.258938        -1.23642    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02027094     iterations=    11 aa      1.25948       -0.814629         2.89714    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02027094     iterations=    13 aa    -0.890686         2.26097         1.06789    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25811500     iterations=    10 aa     0.607107       -0.252442        0.643250E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95793438     iterations=     7 aa    -0.502182E-02     1.30294         2.45330    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78533341     iterations=    19 aa      2.44956        0.589230        0.939816    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25811500     iterations=     8 aa     -2.41650        0.603698        0.154279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82872466     iterations=    11 aa     0.867247        -2.21458         1.27832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07333697     iterations=    10 aa    -0.264852E-01   -0.492688       -0.671343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24762563     iterations=     9 aa     0.544930E-01   -0.360572E-01   -0.795322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11663661     iterations=     9 aa     -1.68675        0.184124         2.48572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64399434     iterations=    11 aa     0.200226       -0.963788        -1.03679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78533341     iterations=    23 aa    -0.888086E-01    0.909255        -1.35043    
guidesymopt> BEST orientation guidesym value     -21.02027094     for aa    -0.9911579960       -0.2589375475        -1.236420624     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2070776     RMS=    0.7883087824E-02
guidesymcheck> mean and sd:         0.4200582152        0.3575699204 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4044767403        0.3169963103 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63519 E=    -118.979319644266     steps=  101 RMS= 0.54824E-02 Markov E=    -121.207077646609     t=     3827.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63520 E=    -120.632711770748     steps=   92 RMS= 0.69420E-02 Markov E=    -121.207077646609     t=     3827.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63521 E=    -121.173637497527     steps=   85 RMS= 0.45581E-02 Markov E=    -121.207077646609     t=     3828.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63522 E=    -121.320098394393     steps=   73 RMS= 0.74740E-02 Markov E=    -121.207077646609     t=     3828.0
guidesymopt> initial guidesym value for identity orientation=    -20.09581164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03098051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82817726     iterations=    11 aa     -2.14571         1.29800        -1.46964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03098051     iterations=    12 aa     -1.10350        0.203628        -2.01749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68558680     iterations=    19 aa     -1.95999         1.03950        0.338035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46728955     iterations=    12 aa     -1.25341         1.09845         1.24437    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03098051     iterations=    26 aa     -1.06618         2.25864         1.10013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37839989     iterations=    21 aa      1.77914       -0.219315       -0.275315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68558680     iterations=    10 aa     -2.07241        -1.80473         1.39950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68558680     iterations=    11 aa      1.09481        0.399522         2.07590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37839989     iterations=     6 aa    -0.189398         1.93543        -2.41044    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03098051     iterations=    14 aa      1.14461         1.90571        0.121339    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03098051     iterations=    18 aa     -1.13147        0.506686        -2.43245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68558680     iterations=    11 aa     -2.03772        0.904145        0.414807    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03098051     iterations=    15 aa      1.74727         1.39197       -0.271053    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03098051     iterations=    12 aa     0.969881         2.00731        0.220864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68558680     iterations=    16 aa     0.297598       -0.930727       -0.868030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09441932     iterations=    11 aa     -1.13885        0.673403         1.82410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07832007     iterations=    12 aa     -1.92737        0.890506         1.25135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13947305     iterations=    13 aa     0.619534         2.85709        0.280703    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03098051     iterations=    11 aa    -0.458805         2.33903        0.884564    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68558680     iterations=     9 aa     0.246814         2.36554       -0.938439    
guidesymopt> BEST orientation guidesym value     -21.03098051     for aa     -1.131474722        0.5066860987        -2.432448835     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3200984     RMS=    0.7473962548E-02
guidesymcheck> mean and sd:         0.4358998515        0.3732924459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6171849011        1.6171849011       -3.8028262269
guidesymcheck> mean and sd:         0.4103673484        0.3445885471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9045033068        3.0581734912       -3.2778086464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63523 E=    -121.317724699651     steps=   69 RMS= 0.70212E-02 Markov E=    -121.320098394393     t=     3828.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63524 E=    -120.658548470336     steps=  111 RMS= 0.73088E-02 Markov E=    -121.317724699651     t=     3828.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63525 E=    -119.836568888073     steps=  101 RMS= 0.71933E-02 Markov E=    -121.317724699651     t=     3828.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63526 E=    -120.947689831749     steps=   97 RMS= 0.63268E-02 Markov E=    -121.317724699651     t=     3828.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63527 E=    -120.232030815661     steps=   87 RMS= 0.75490E-02 Markov E=    -121.317724699651     t=     3828.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63528 E=    -119.532431024942     steps=  142 RMS= 0.70532E-02 Markov E=    -121.317724699651     t=     3828.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63529 E=    -120.382451058183     steps=  133 RMS= 0.74444E-02 Markov E=    -121.317724699651     t=     3828.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63530 E=    -120.572932473646     steps=   93 RMS= 0.66004E-02 Markov E=    -121.317724699651     t=     3828.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63531 E=    -120.823848725662     steps=   60 RMS= 0.55866E-02 Markov E=    -121.317724699651     t=     3828.6
guidesymopt> initial guidesym value for identity orientation=    -20.03113275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99588163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25848503     iterations=    11 aa    -0.919022        -2.85470        0.132807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00992822     iterations=     8 aa     0.554014        0.639395         2.57579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20802568     iterations=    10 aa     0.643205        -1.93751        -1.67055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72185486     iterations=    16 aa      1.07855        0.157670       -0.992250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25848503     iterations=     9 aa     0.125475        0.107637        0.272437E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99588163     iterations=    17 aa    -0.953887         1.31128        -3.25464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00992822     iterations=    14 aa    -0.173390         2.71586       -0.741902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68994519     iterations=     8 aa     -2.27834        -1.20450         1.27770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25848503     iterations=    16 aa      2.85494         1.66357        0.457113E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29800860     iterations=     9 aa     0.636840         1.40428       -0.818003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36044744     iterations=    23 aa      1.06566        0.826918        -3.06407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13077250     iterations=    12 aa     -1.06881        0.624648       -0.394836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72185486     iterations=    22 aa      1.10983        0.490571E-01    -1.17299    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99588163     iterations=     9 aa     0.740811       -0.944277         2.43204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92791111     iterations=     7 aa     0.592869        0.121479        0.420602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11466494     iterations=    10 aa     -1.54691         1.17677         1.55658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72185486     iterations=    13 aa    -0.151388        -2.25062        0.935737    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72185486     iterations=    21 aa      1.15402       -0.556175        -2.03490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95925617     iterations=    11 aa      1.16892        0.672428        -1.41012    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13077250     iterations=     9 aa     -1.24805       -0.336536E-01    0.571932    
guidesymopt> BEST orientation guidesym value     -20.99588163     for aa     0.7408113544       -0.9442773430         2.432042010     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8238487     RMS=    0.5586630746E-02
guidesymcheck> mean and sd:         0.4279815053        0.3526000363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6637386174        1.6637386174       -3.9008143643
guidesymcheck> mean and sd:         0.4300592419        0.4101768521 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.0001154767        2.3721419878       -3.4924089426
      13        2.2108460850        3.6004721162       -3.1662444561
guidesymcheck> suggest replacing atom       13 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63532 E=     -120.5502623482 steps=   68 RMS= 0.39038E-02                               t=     3828.7
guidesymcheck> suggest replacing atom       31 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63533 E=     -120.0477048579 steps=   70 RMS= 0.55374E-02                               t=     3828.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63534 E=    -119.426557569021     steps=  113 RMS= 0.63487E-02 Markov E=    -120.823848725662     t=     3828.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63535 E=    -120.820060017349     steps=   71 RMS= 0.78202E-02 Markov E=    -120.823848725662     t=     3828.8
guidesymopt> initial guidesym value for identity orientation=    -19.97840323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69021388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77939554     iterations=     7 aa     -2.17859         1.77403       -0.617479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77939554     iterations=     9 aa    -0.481761E-01    0.680267         2.54682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19907665     iterations=    13 aa      2.24683        0.790707        -1.67214    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98398113     iterations=    11 aa     -2.72425        0.473869        0.748044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01001247     iterations=     9 aa     0.885784       -0.599897        -1.52788    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23075482     iterations=     7 aa     0.335122        0.978266        -2.14695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64386802     iterations=    12 aa      1.01450       -0.123274         1.24555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98398113     iterations=     8 aa     0.224893       -0.551487        0.134008    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69021388     iterations=    15 aa    -0.383927E-01   -0.947127         1.19465    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69021388     iterations=    12 aa    -0.569535       -0.680720       -0.257060E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64411872     iterations=    13 aa    -0.576900         1.23068         2.28198    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69021388     iterations=     9 aa    -0.175837E-01   -0.952163         1.23530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23075482     iterations=     7 aa     0.681249        0.961813        -2.65321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95410154     iterations=    14 aa     0.561134         2.18158         1.20152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97470864     iterations=    11 aa     0.730616         1.71721         1.92214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23977391     iterations=    16 aa      2.48265       -0.632670E-01    -1.74414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36075474     iterations=    15 aa      1.63890        -1.43939        0.347534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23977391     iterations=    11 aa      1.29936         1.51372       -0.784111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03095259     iterations=     8 aa    -0.752188        -3.04814        0.208876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64386802     iterations=    17 aa     0.802106       -0.523083        0.407613    
guidesymopt> BEST orientation guidesym value     -20.69021388     for aa    -0.1758373162E-01   -0.9521631695         1.235295626     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8200600     RMS=    0.7820215767E-02
guidesymcheck> mean and sd:         0.4814584639        0.4074691546 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1640399145        2.1640399145       -3.7217843142
guidesymcheck> mean and sd:         0.4708773457        0.4437989385 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        2.0174511795        3.4033054722       -3.3417074175
      54        2.3770636326        3.1044896182       -3.4486914909
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63536 E=     -120.9286604934 steps=   69 RMS= 0.62910E-02                               t=     3828.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63537 E=     -119.0616117262 steps=   69 RMS= 0.59647E-02                               t=     3828.9
guidesymcheck> new minimum improves the energy from     -120.8200600     to     -120.9286605    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63538 E=    -120.414759493206     steps=   71 RMS= 0.68820E-02 Markov E=    -120.928660493413     t=     3829.0
guidesymopt> initial guidesym value for identity orientation=    -20.05833621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69851550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13189403     iterations=    12 aa      1.93075        0.454033        0.718505    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76246586     iterations=    16 aa     0.529279       -0.990544         2.14969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25835205     iterations=    13 aa    -0.474496        0.670737       -0.396354    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76246586     iterations=    17 aa     0.261131E-01   -0.971412         1.31213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41102050     iterations=    12 aa    -0.428650        0.894247       -0.215744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17316581     iterations=     8 aa     -1.74151       -0.355727        -1.91253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02778865     iterations=     9 aa     -1.15626        0.119969       -0.719041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87702398     iterations=     8 aa     -2.46232        0.407947        -1.72699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94041629     iterations=     7 aa     -2.15635         1.05396         1.18781    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76246586     iterations=    14 aa     0.288871        -1.00085         1.77494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41102050     iterations=    12 aa     0.609475         1.03418        -1.98000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02778865     iterations=     8 aa      1.05770        -2.30961        -1.60395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17316581     iterations=    14 aa      2.10750        0.276590        -1.77784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41102050     iterations=    10 aa     -1.32904        -2.06984        -1.20334    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17555486     iterations=    11 aa     0.153161        0.910149E-02    0.503376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69851550     iterations=     6 aa    -0.140980        -1.08035        -1.67241    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76246586     iterations=    12 aa      2.33187        0.385225       -0.755644    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76246586     iterations=    11 aa      2.45789       -0.262843       -0.999041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69825266     iterations=    11 aa     -1.95701         1.75657        -1.49291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17555486     iterations=    17 aa     0.151068        0.467010E-01    0.983329    
guidesymopt> BEST orientation guidesym value     -20.76246586     for aa     0.2611307164E-01   -0.9714118874         1.312125344     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9286605     RMS=    0.6881978421E-02
guidesymcheck> mean and sd:         0.4674039944        0.4076774053 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.7646156270        1.7646156270       -3.8181868113
       9        2.0933262638        2.0933262638       -3.8035144465
guidesymcheck> suggest replacing atom        9 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63539 E=     -120.7513673419 steps=  141 RMS= 0.68431E-02                               t=     3829.1
guidesymcheck> suggest replacing atom        6 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63540 E=     -120.2887426438 steps=   97 RMS= 0.57272E-02                               t=     3829.1
guidesymcheck> mean and sd:         0.4676995126        0.4420154183 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      31        1.9087803968        2.1710967335       -3.6566741822
      13        1.9813644769        3.5481981715       -3.2844373301
      54        2.2930826544        2.9887262679       -3.1398776766
guidesymcheck> suggest replacing atom       54 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63541 E=     -120.0270089424 steps=  118 RMS= 0.55015E-02                               t=     3829.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63542 E=     -119.7341892970 steps=   54 RMS= 0.68970E-02                               t=     3829.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63543 E=    -120.129381171635     steps=  128 RMS= 0.65578E-02 Markov E=    -120.928660493413     t=     3829.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63544 E=    -119.810891900853     steps=   62 RMS= 0.71375E-02 Markov E=    -120.928660493413     t=     3829.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63545 E=    -120.548403534329     steps=  104 RMS= 0.73841E-02 Markov E=    -120.928660493413     t=     3829.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63546 E=    -120.332720666101     steps=   92 RMS= 0.71884E-02 Markov E=    -120.928660493413     t=     3829.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63547 E=    -120.030096180858     steps=   98 RMS= 0.62062E-02 Markov E=    -120.928660493413     t=     3829.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63548 E=    -120.107598493664     steps=  134 RMS= 0.62589E-02 Markov E=    -120.928660493413     t=     3829.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63549 E=    -120.661499255115     steps=   65 RMS= 0.79641E-02 Markov E=    -120.928660493413     t=     3829.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63550 E=    -120.153818487856     steps=   85 RMS= 0.62770E-02 Markov E=    -120.928660493413     t=     3829.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63551 E=    -120.885280305612     steps=   99 RMS= 0.78970E-02 Markov E=    -120.928660493413     t=     3829.7
guidesymopt> initial guidesym value for identity orientation=    -20.22919137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29172422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04892218     iterations=    11 aa     -1.28830         2.08340       -0.524275    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52398390     iterations=    14 aa     0.216740         2.33080       -0.901033    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75259998     iterations=     8 aa      2.26964        0.580548       -0.665526    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75259998     iterations=     8 aa    -0.307517         2.38024        0.829728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08698852     iterations=     9 aa     -1.37772       -0.116397        0.316995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97717956     iterations=     8 aa     -1.47459       -0.916713        0.202495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15634285     iterations=    17 aa      1.31340       -0.751858       -0.731435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15634285     iterations=    11 aa    -0.239599        -2.28153         2.07300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72004293     iterations=    11 aa     0.231709         1.07941         1.12434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72004293     iterations=    15 aa     0.378278         1.00770        0.859364    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.75259998     iterations=    13 aa     0.628003       -0.969511         2.30376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72004293     iterations=    24 aa    -0.935823        -1.91930        0.453051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96092598     iterations=    12 aa    -0.471026        -1.99461       -0.279633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72004293     iterations=    13 aa      1.11777        0.550871E-01    -1.24197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72004293     iterations=     7 aa     -1.09367         1.14407         2.76515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72004293     iterations=     9 aa     -1.20152        -1.73953        0.274701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92593728     iterations=    10 aa     0.443271         1.56856        -1.60829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96092598     iterations=     9 aa      1.22134        0.569134        -1.97617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09838997     iterations=     6 aa     -2.32979        0.670139         1.71841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31003408     iterations=    18 aa     -1.08356       -0.375156         1.75007    
guidesymopt> BEST orientation guidesym value     -20.75259998     for aa      2.269643850        0.5805483506       -0.6655256455     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8852803     RMS=    0.7897000747E-02
guidesymcheck> mean and sd:         0.4497069675        0.3631227880 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5709898495        1.5709898495       -3.4936570940
guidesymcheck> mean and sd:         0.4321017441        0.3179077516 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63552 E=    -120.497642210999     steps=   67 RMS= 0.71143E-02 Markov E=    -120.885280305612     t=     3829.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63553 E=    -119.453768786917     steps=   78 RMS= 0.77851E-02 Markov E=    -120.885280305612     t=     3829.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63554 E=    -120.886278691500     steps=  133 RMS= 0.55805E-02 Markov E=    -120.885280305612     t=     3829.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63555 E=    -120.426500510919     steps=   74 RMS= 0.60592E-02 Markov E=    -120.886278691500     t=     3830.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63556 E=    -119.658557413171     steps=   72 RMS= 0.78269E-02 Markov E=    -120.886278691500     t=     3830.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63557 E=    -118.635250325809     steps=   89 RMS= 0.65866E-02 Markov E=    -120.886278691500     t=     3830.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63558 E=    -120.713923092992     steps=   93 RMS= 0.67733E-02 Markov E=    -120.886278691500     t=     3830.1
guidesymopt> initial guidesym value for identity orientation=    -20.38395564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43048854    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26895483     iterations=     9 aa    -0.482616        0.921123        -2.40484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11950580     iterations=     6 aa      1.47343        -1.22864        0.451776    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59434970     iterations=     9 aa     0.743439       -0.625602        0.241903    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22564191     iterations=    21 aa      1.44776        0.282288        0.418461    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93892186     iterations=     8 aa    -0.719033       -0.553963       -0.427552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90626079     iterations=    10 aa      1.15938       -0.207533        -1.67987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90626079     iterations=    10 aa      1.13526       -0.568297E-01    -1.45597    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93892186     iterations=    11 aa      2.34287        0.334260       -0.774658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27220376     iterations=     6 aa      1.76402        0.148045         1.99231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46172178     iterations=    18 aa    -0.264232        -2.41004        -1.14241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11728427     iterations=    11 aa     0.512640       -0.934624E-01    -1.06233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59434970     iterations=    26 aa     0.694251       -0.676770        0.107347    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93892186     iterations=    18 aa    -0.693945         1.87534        -3.56741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27220376     iterations=    15 aa    -0.288272        -1.44806       -0.978337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26895483     iterations=    11 aa    -0.652548        0.653257        -1.85373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59434970     iterations=    11 aa     -2.26449        0.302789        0.772893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46172178     iterations=    14 aa      2.16655       -0.375425        0.505285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18933782     iterations=     8 aa    -0.256601       -0.402794E-01    -1.13597    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93892186     iterations=     8 aa      1.57168         1.60066       -0.990481E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26895483     iterations=     8 aa      2.17924        0.912874        0.192022    
guidesymopt> BEST orientation guidesym value     -20.93892186     for aa    -0.6939449704         1.875340336        -3.567411934     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7139231     RMS=    0.6773270494E-02
guidesymcheck> mean and sd:         0.4197288527        0.3138513497 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4209111537        0.3411107093 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7175039159        2.3694020357       -3.4837743325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63559 E=    -119.526070775609     steps=  111 RMS= 0.64561E-02 Markov E=    -120.713923092992     t=     3830.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63560 E=    -119.566543720944     steps=   82 RMS= 0.61867E-02 Markov E=    -120.713923092992     t=     3830.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63561 E=    -120.683887109610     steps=   66 RMS= 0.61109E-02 Markov E=    -120.713923092992     t=     3830.3
guidesymopt> initial guidesym value for identity orientation=    -20.22319486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25126997    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51943948     iterations=    12 aa     -1.14814       -0.373006         1.71240    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18112250     iterations=    11 aa     -1.32537         1.33456        -1.10130    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52235792     iterations=    14 aa    -0.906203        0.461640E-01     1.27597    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14244296     iterations=    13 aa      2.33773        0.245924       -0.902808E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14234064     iterations=    10 aa     -1.29158        0.226885       -0.383737    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51943948     iterations=    18 aa    -0.961259        -1.20514         2.67512    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89867991     iterations=     9 aa     0.238375         2.19573        0.654762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25126997     iterations=     9 aa     -3.00715       -0.729797        0.291386E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65748010     iterations=    14 aa    -0.596792        -1.07088        -2.15732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65748010     iterations=    13 aa    -0.329420        -1.08575        -1.78413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09080359     iterations=     9 aa     -1.49582        -2.55806        0.949680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84918312     iterations=     9 aa      2.35182        0.440920       -0.713252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18648705     iterations=    13 aa     0.622064        0.827236         1.28160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75185892     iterations=    10 aa     -1.59732        -1.38301       -0.839707E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84918312     iterations=    17 aa    -0.966271       -0.392736E-01    -1.58721    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89867991     iterations=    28 aa     0.112112        -1.10218         1.41045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75185892     iterations=     8 aa     0.371736        -2.29488         1.06810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09009062     iterations=    11 aa     0.352287        -1.71128       -0.151279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09009062     iterations=    11 aa     0.943096         1.27930        -1.53051    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52235792     iterations=    20 aa      1.46390        -1.77960       -0.154459    
guidesymopt> BEST orientation guidesym value     -20.89867991     for aa     0.1121120807        -1.102184427         1.410453511     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6838871     RMS=    0.6110878705E-02
guidesymcheck> mean and sd:         0.4600452735        0.3840963583 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.2865296052        2.2865296052       -3.4621842630
guidesymcheck> mean and sd:         0.4579280691        0.3857194395 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7893908146        2.7388601875       -3.3699907276
      31        1.8942105439        4.1807401491       -3.4621842630
guidesymcheck> suggest replacing atom       31 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63562 E=     -120.6832248423 steps=   48 RMS= 0.68570E-02                               t=     3830.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63563 E=     -120.1803819384 steps=  114 RMS= 0.39993E-02                               t=     3830.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63564 E=    -119.690668424393     steps=   95 RMS= 0.53769E-02 Markov E=    -120.683887109610     t=     3830.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63565 E=    -120.794529582847     steps=  111 RMS= 0.73358E-02 Markov E=    -120.683887109610     t=     3830.5
guidesymopt> initial guidesym value for identity orientation=    -20.14042844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82743648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37534021     iterations=    19 aa     -1.61713         1.27251       -0.581595E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30778442     iterations=     8 aa     0.290847        -2.00475         1.28801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41694920     iterations=     7 aa    -0.188179         2.29284       -0.746807    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82743648     iterations=    17 aa      1.30074         1.80154        0.522466E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93420491     iterations=     9 aa     -1.85105        -1.15235        0.377656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10415387     iterations=    12 aa      2.67854        0.686221       -0.139506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14110597     iterations=    14 aa     0.485083        -2.83879        -1.22646    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82743648     iterations=     9 aa    -0.173556         2.34196        0.790412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17083750     iterations=     6 aa     -1.28920        0.167515       -0.765049    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89276874     iterations=     7 aa     0.112170        0.619205         2.02771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93420491     iterations=     7 aa     0.339636        -1.44497        -2.76398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18569091     iterations=    21 aa     0.227191         2.29484         1.28636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41694920     iterations=    10 aa    -0.527923E-01    -1.05321        -1.49800    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93250564     iterations=    27 aa     0.227863        0.421809       -0.643030E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52787238     iterations=    11 aa    -0.777562E-01    0.997806       -0.829988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48151655     iterations=    13 aa     -1.27895        -1.69465        0.170990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24288757     iterations=    11 aa      1.60797       -0.912770        0.489202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93420491     iterations=    11 aa    -0.470134E-01    -2.58059         1.34413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10415387     iterations=     8 aa      2.76044        0.312034       -0.211155    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48151655     iterations=    13 aa    -0.674100        -2.06283        0.556822    
guidesymopt> BEST orientation guidesym value     -20.82743648     for aa    -0.1735559797         2.341964501        0.7904123404     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7945296     RMS=    0.7335825561E-02
guidesymcheck> mean and sd:         0.4230806343        0.3298063172 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4198455756        1.4198455756       -3.1177161462
      54        1.6423032247        1.6423032247       -3.2905273270
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63566 E=     -120.7231635603 steps=   47 RMS= 0.69068E-02                               t=     3830.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63567 E=     -120.3465448032 steps=   84 RMS= 0.77517E-02                               t=     3830.7
guidesymcheck> mean and sd:         0.4222266986        0.3316085968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8900262923        3.5323295170       -3.7467878366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63568 E=    -120.259530684966     steps=   72 RMS= 0.54473E-02 Markov E=    -120.794529582847     t=     3830.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63569 E=    -120.382495831484     steps=   91 RMS= 0.77563E-02 Markov E=    -120.794529582847     t=     3830.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63570 E=    -119.118562415734     steps=   96 RMS= 0.65840E-02 Markov E=    -120.794529582847     t=     3830.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63571 E=    -119.285328561442     steps=  114 RMS= 0.77719E-02 Markov E=    -120.794529582847     t=     3830.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63572 E=    -120.872478809883     steps=   71 RMS= 0.73570E-02 Markov E=    -120.794529582847     t=     3830.9
guidesymopt> initial guidesym value for identity orientation=    -20.08471787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40832632    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88453689     iterations=    14 aa     -1.38172         2.20811         1.16499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13207345     iterations=     8 aa     0.816872        -1.05717        0.789384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40832632     iterations=    10 aa     -1.15036         1.35511        -2.60517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56767926     iterations=    10 aa     -1.23725         1.74109       -0.146894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12386626     iterations=     9 aa      2.60164         1.02617       -0.589296E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39950606     iterations=     9 aa      2.31336       -0.205653        0.591706    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08565917     iterations=    18 aa     0.977192         1.33970        -1.14720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03218412     iterations=     8 aa      1.88594        -1.36077         1.84305    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08565917     iterations=    16 aa      1.61371       -0.857394         1.46804    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11145919     iterations=    12 aa     0.851864         1.49292         1.41685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50131216     iterations=    13 aa     0.499546        0.942975        0.606589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40832632     iterations=    12 aa    -0.892510       -0.798469        0.326217E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39950606     iterations=    15 aa     0.663982        -2.24456       -0.658560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50131216     iterations=    18 aa     -1.69256        -1.23625       -0.142442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08565917     iterations=    16 aa     0.857404        -1.40555        0.684644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95998758     iterations=     8 aa     0.676700E-01    0.682271         2.19402    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88453689     iterations=    11 aa      1.62653         1.56793       -0.142749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88535270     iterations=    15 aa      1.07727       -0.419560       -0.824836    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88453689     iterations=    12 aa     -1.29372         2.23739         1.14088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03218412     iterations=     8 aa     0.136417        -1.85898        0.790608    
guidesymopt> BEST orientation guidesym value     -20.88453689     for aa     -1.381722729         2.208113452         1.164985475     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8724788     RMS=    0.7356972188E-02
guidesymcheck> mean and sd:         0.4203769192        0.3542238227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8149436002        1.8149436002       -3.0606401094
guidesymcheck> mean and sd:         0.4310470350        0.3355390111 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63573 E=    -120.304619278995     steps=   76 RMS= 0.56021E-02 Markov E=    -120.872478809883     t=     3831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63574 E=    -120.523885532198     steps=   95 RMS= 0.72849E-02 Markov E=    -120.872478809883     t=     3831.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63575 E=    -120.401995486865     steps=   87 RMS= 0.72744E-02 Markov E=    -120.872478809883     t=     3831.1
guidesymopt> initial guidesym value for identity orientation=    -20.13747052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96724989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29929399     iterations=     8 aa     0.111874        0.103937       -0.180211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42691367     iterations=    10 aa     -1.39917        -1.53356        0.135641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43401382     iterations=    18 aa      1.18541        -2.21712         1.07016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65811193     iterations=    14 aa     -1.38018        0.457971        -1.93430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42449273     iterations=    23 aa     0.219284        0.998783        0.794611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07351121     iterations=    10 aa      1.47203       -0.963195        -1.50533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50917921     iterations=    13 aa     0.107102         1.15902        -1.80135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65811193     iterations=     9 aa     0.431492        -1.35695         1.83660    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65811193     iterations=     8 aa    -0.775183E-01    -1.28422         1.22083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02681866     iterations=     7 aa    -0.133627        -1.28829        0.194391E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96724989     iterations=     8 aa     -1.05201        0.280538        -2.09080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09160761     iterations=    10 aa      1.26964        -1.24623        0.971754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50917921     iterations=    11 aa     -1.10167       -0.327652         1.73176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42449273     iterations=    15 aa     0.786950        0.621425       -0.461188    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96724989     iterations=    13 aa      2.46446       -0.724768        -1.11146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58120812     iterations=    26 aa     0.925044       -0.451608        0.622089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05946489     iterations=     9 aa    -0.792177        0.402509         2.78290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42449273     iterations=    11 aa      2.31799        -1.58215         1.51821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11738604     iterations=    14 aa     0.719151        0.413474         1.76872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11738604     iterations=     9 aa     0.748520        0.145253         1.14483    
guidesymopt> BEST orientation guidesym value     -20.96724989     for aa     -1.021161900        0.8988504499        -2.881579263     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4019955     RMS=    0.7274366105E-02
guidesymcheck> mean and sd:         0.4432744777        0.3523840763 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.5787550092        1.5787550092       -2.9545857785
       6        1.5823784602        1.5823784602       -3.8733510390
guidesymcheck> suggest replacing atom        6 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63576 E=     -119.3884067274 steps=   75 RMS= 0.58146E-02                               t=     3831.2
guidesymcheck> suggest replacing atom       54 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63577 E=     -120.2532916479 steps=  112 RMS= 0.62481E-02                               t=     3831.2
guidesymcheck> mean and sd:         0.4058780765        0.3023073161 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3414458171        1.9499139471       -3.6468839663
      18        1.4628367084        1.7771731847       -3.4488204727
guidesymcheck> suggest replacing atom       18 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63578 E=     -119.5252982571 steps=   76 RMS= 0.79958E-02                               t=     3831.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63579 E=     -120.1287126262 steps=   66 RMS= 0.73818E-02                               t=     3831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63580 E=    -119.827440770494     steps=   75 RMS= 0.50915E-02 Markov E=    -120.401995486865     t=     3831.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63581 E=    -119.824831999694     steps=  120 RMS= 0.70451E-02 Markov E=    -120.401995486865     t=     3831.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63582 E=    -120.364761881106     steps=   98 RMS= 0.44127E-02 Markov E=    -120.401995486865     t=     3831.5
guidesymopt> initial guidesym value for identity orientation=    -20.15713095    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10338188    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21588860     iterations=    16 aa    -0.108183       -0.385242         1.55049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53491635     iterations=    11 aa    -0.709053        0.663203       -0.129776    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29471284     iterations=    14 aa     0.889544         1.77485       -0.960810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11782228     iterations=    10 aa     -1.55492       -0.443305       -0.237323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48047000     iterations=     7 aa     0.116408         2.40263         1.19831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60761149     iterations=    18 aa    -0.132307        -1.11893        -1.61229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98608365     iterations=    17 aa     0.703620       -0.192338         2.30332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11243482     iterations=     7 aa    -0.863501E-01     1.84470        0.253647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57469571     iterations=    13 aa      1.14750        0.637614E-01    -1.18178    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10338188     iterations=    16 aa     -1.05402        0.287293        -2.10966    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10338188     iterations=    10 aa    -0.264462       -0.863799        0.736882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60761149     iterations=     8 aa     0.956289       -0.365707        0.794499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57469571     iterations=    12 aa     -2.21813        0.586923        -1.12999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20833625     iterations=    11 aa      1.94596        0.442637        -2.23891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53491635     iterations=    15 aa      1.89610         1.92603         1.41793    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14032149     iterations=     7 aa     0.282665        0.596185        -2.28341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30082889     iterations=     9 aa      1.11820         1.57080         1.21377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66503700     iterations=    13 aa     0.329748        -1.35407         1.71321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21588860     iterations=    20 aa    -0.219111       -0.300443        0.846821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20833625     iterations=    10 aa    -0.506032         1.37159        0.367609    
guidesymopt> BEST orientation guidesym value     -21.10338188     for aa     -1.054021402        0.2872926135        -2.109659689     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3647619     RMS=    0.4412696421E-02
guidesymcheck> mean and sd:         0.4333381158        0.3596767229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7384445617        1.7384445617       -2.9751502352
guidesymcheck> mean and sd:         0.4094282226        0.3285598344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6258344935        2.0677767365       -3.4427205100
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63583 E=    -120.129444302061     steps=   89 RMS= 0.78936E-02 Markov E=    -120.364761881106     t=     3831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63584 E=    -119.949022314561     steps=   90 RMS= 0.76253E-02 Markov E=    -120.364761881106     t=     3831.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63585 E=    -120.181895724630     steps=   78 RMS= 0.58568E-02 Markov E=    -120.364761881106     t=     3831.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63586 E=    -119.552369742509     steps=  124 RMS= 0.72863E-02 Markov E=    -120.364761881106     t=     3831.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63587 E=    -120.364413332703     steps=   51 RMS= 0.53213E-02 Markov E=    -120.364761881106     t=     3831.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63588 E=    -119.161656943158     steps=  195 RMS= 0.56471E-02 Markov E=    -120.364413332703     t=     3831.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63589 E=    -120.278759091160     steps=  112 RMS= 0.60381E-02 Markov E=    -120.364413332703     t=     3831.9
guidesymopt> initial guidesym value for identity orientation=    -20.37829214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42144106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26706130     iterations=    10 aa      2.01077         1.12842        -1.56613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16717829     iterations=     9 aa      1.35892        0.610984       -0.515971    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50459032     iterations=     8 aa     0.564900        0.977157         1.46995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44468864     iterations=    13 aa     0.934280E-01   -0.134503         2.75955    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59328305     iterations=    13 aa      2.16236       -0.107303         1.89725    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98614896     iterations=     7 aa    -0.730829        -2.37350        -1.25222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30762154     iterations=     7 aa     -2.67569        0.372133       -0.418680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90162025     iterations=    12 aa     0.256433         1.10660         1.06473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78159285     iterations=    14 aa    -0.625353E-01    -2.36120        0.555462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59328305     iterations=     9 aa     -1.95233       -0.830429        -1.83551    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92022816     iterations=    20 aa      1.81943         1.42583       -0.218376    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98614896     iterations=    11 aa     -1.95818        -2.04304        -1.53417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27008339     iterations=    13 aa     0.480092         2.31770       -0.429601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69459073     iterations=    11 aa     0.128219         2.06682         1.15522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92022816     iterations=    12 aa      2.51069       -0.540847        -1.01681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92022816     iterations=    22 aa      2.44310        0.157484       -0.794405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44468864     iterations=    13 aa      2.05751         2.21774        0.473166E-02
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98614896     iterations=    23 aa      1.96989         1.74470         1.41233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59328305     iterations=     7 aa      1.54363        0.904210        -1.85768    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90162025     iterations=    12 aa     -2.01285       -0.637090       -0.540077    
guidesymopt> BEST orientation guidesym value     -20.98614896     for aa      1.969889515         1.744700126         1.412330121     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2787591     RMS=    0.6038059453E-02
guidesymcheck> mean and sd:         0.4403022037        0.3164780288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.4300263172        1.4300263172       -3.3574360693
guidesymcheck> mean and sd:         0.4857725907        0.3693246693 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63590 E=    -118.965315135721     steps=  102 RMS= 0.65257E-02 Markov E=    -120.278759091160     t=     3832.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63591 E=    -120.021559192529     steps=  125 RMS= 0.76131E-02 Markov E=    -120.278759091160     t=     3832.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63592 E=    -119.385136336779     steps=  108 RMS= 0.74796E-02 Markov E=    -120.278759091160     t=     3832.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63593 E=    -119.329693895597     steps=   85 RMS= 0.68151E-02 Markov E=    -120.278759091160     t=     3832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63594 E=    -119.451828389602     steps=   72 RMS= 0.51098E-02 Markov E=    -120.278759091160     t=     3832.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63595 E=    -119.703377163114     steps=  148 RMS= 0.62748E-02 Markov E=    -120.278759091160     t=     3832.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63596 E=    -119.385710027842     steps=   91 RMS= 0.79774E-02 Markov E=    -120.278759091160     t=     3832.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63597 E=    -117.991602611905     steps=   85 RMS= 0.67905E-02 Markov E=    -120.278759091160     t=     3832.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63598 E=    -119.257131656689     steps=  107 RMS= 0.60402E-02 Markov E=    -120.278759091160     t=     3832.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63599 E=    -120.279296415638     steps=   96 RMS= 0.72742E-02 Markov E=    -120.278759091160     t=     3832.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63600 E=    -119.144748772516     steps=   79 RMS= 0.73020E-02 Markov E=    -120.279296415638     t=     3832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63601 E=    -119.334768493203     steps=   78 RMS= 0.69777E-02 Markov E=    -120.279296415638     t=     3832.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63602 E=    -118.597368416706     steps=   85 RMS= 0.70432E-02 Markov E=    -120.279296415638     t=     3832.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63603 E=    -119.834551668598     steps=  115 RMS= 0.74692E-02 Markov E=    -120.279296415638     t=     3832.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63604 E=    -120.280308429112     steps=   67 RMS= 0.79559E-02 Markov E=    -120.279296415638     t=     3832.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63605 E=    -120.254961962979     steps=  141 RMS= 0.65812E-02 Markov E=    -120.280308429112     t=     3832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63606 E=    -118.857895678881     steps=   74 RMS= 0.64634E-02 Markov E=    -120.280308429112     t=     3832.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63607 E=    -118.834528520068     steps=  115 RMS= 0.78805E-02 Markov E=    -120.280308429112     t=     3833.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63608 E=    -119.986932229690     steps=   51 RMS= 0.76148E-02 Markov E=    -120.280308429112     t=     3833.0
guidesymopt> initial guidesym value for identity orientation=    -20.02324422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73513979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73513979     iterations=     9 aa      1.16455       -0.264091        -1.98274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86018867     iterations=    15 aa      1.44234        0.755695       -0.996040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49461540     iterations=     9 aa     -1.41230       -0.143171        -1.08487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14267217     iterations=     9 aa     -1.79843        -1.06076        0.353002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00705678     iterations=     7 aa    -0.133763       -0.606095        -1.05667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98257531     iterations=     9 aa      1.27192       -0.907004         1.14248    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15016771     iterations=     8 aa      1.25280        -1.07093         1.34279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04520161     iterations=    13 aa     -1.73642        0.339497       -0.999506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42302948     iterations=    26 aa      1.17769        0.110025         1.40796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08048921     iterations=    11 aa      1.84205        -1.24172        -1.25803    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65789523     iterations=    15 aa    -0.777971        0.603537       -0.171855E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65789523     iterations=    15 aa      2.05494       -0.724721        0.358068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42302948     iterations=    10 aa     0.762579       -0.758005       -0.158702    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73513979     iterations=     9 aa     -1.06966        0.977138         2.70025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11486208     iterations=    16 aa     -1.14201         1.58834         1.01646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57325786     iterations=     8 aa      1.66266         1.42616       -0.156480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57325786     iterations=    10 aa      1.70053         1.38359       -0.185766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98984611     iterations=    20 aa      1.74714        -1.93159       -0.141364    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73513979     iterations=    17 aa      1.00832        0.270070        -1.11990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14267217     iterations=    14 aa    -0.476793        -2.32814         1.27429    
guidesymopt> BEST orientation guidesym value     -20.73513979     for aa     -2.231184561         1.489696854        -1.429698312     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9869322     RMS=    0.7614831135E-02
guidesymcheck> mean and sd:         0.5143328728        0.3954535536 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5086773198        0.3834283442 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63609 E=    -119.985519851198     steps=   74 RMS= 0.78636E-02 Markov E=    -119.986932229690     t=     3833.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63610 E=    -119.484255117753     steps=  124 RMS= 0.69193E-02 Markov E=    -119.985519851198     t=     3833.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63611 E=    -120.059488839140     steps=  127 RMS= 0.66479E-02 Markov E=    -119.985519851198     t=     3833.2
guidesymopt> initial guidesym value for identity orientation=    -19.99544604    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55309971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27569641     iterations=     9 aa    -0.207589        0.835541E-01    -2.78337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52689515     iterations=    21 aa     -2.14226       -0.607658         1.10632    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65327743     iterations=    19 aa      1.73123        -1.59113       -0.938615E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55309971     iterations=    12 aa     0.221960         1.17747        -2.02300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03681552     iterations=    13 aa    -0.541809        -2.26774         1.40100    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66131330     iterations=    16 aa     -1.09767        0.200447        -2.12955    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27569641     iterations=    10 aa     -1.81523        -2.75534        0.645432E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63054492     iterations=    14 aa     0.152370        -2.21776         1.05059    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64609739     iterations=    15 aa    -0.962620        0.997514         2.75583    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52689515     iterations=     9 aa     -1.13889         1.70559       -0.427406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52689515     iterations=     9 aa     -2.03410        -1.21117         1.36795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85732280     iterations=     7 aa      1.70447        -2.19570        0.288575E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52689515     iterations=     9 aa     0.191991        -1.20969        -1.36564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72319812     iterations=     8 aa     -1.33176         1.85144        0.435942    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06424869     iterations=     9 aa    -0.783269        -1.71618         1.70527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55309971     iterations=     9 aa    -0.967257        0.258694        0.690553    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17314288     iterations=     9 aa      2.09865       -0.374789         1.69733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07580210     iterations=     9 aa     0.688587        -1.85591        0.630588    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52689515     iterations=    12 aa     0.856795       -0.718100       -0.989796E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27569641     iterations=    10 aa     -1.64175         2.58874        0.218753    
guidesymopt> BEST orientation guidesym value     -20.66131330     for aa     -1.097670837        0.2004471699        -2.129551983     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0594888     RMS=    0.6647931630E-02
guidesymcheck> mean and sd:         0.4335607916        0.3003157204 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4747944686        0.3690264397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7885733225        2.1654700195       -3.2519631356
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63612 E=    -120.057954254247     steps=   87 RMS= 0.62223E-02 Markov E=    -120.059488839140     t=     3833.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63613 E=    -119.536260119623     steps=  124 RMS= 0.68650E-02 Markov E=    -120.057954254247     t=     3833.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63614 E=    -119.649127696594     steps=  127 RMS= 0.76947E-02 Markov E=    -120.057954254247     t=     3833.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63615 E=    -118.449044694564     steps=  121 RMS= 0.73189E-02 Markov E=    -120.057954254247     t=     3833.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63616 E=    -119.954042637113     steps=   80 RMS= 0.78370E-02 Markov E=    -120.057954254247     t=     3833.6
guidesymopt> initial guidesym value for identity orientation=    -20.18737254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22483584    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61277131     iterations=    11 aa      1.52174        -1.64154       -0.169876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30108253     iterations=     9 aa    -0.892321E-01   -0.288917         1.91513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56963425     iterations=    10 aa    -0.666497         2.36315        0.910162    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61277131     iterations=    19 aa      2.33172       -0.130499E-01    0.699676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30108253     iterations=     7 aa     0.864102        -3.00051       -0.404755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09947723     iterations=    12 aa     -2.48585        0.441626        0.709407E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95527111     iterations=     8 aa      1.50027        -1.97271        -1.05457    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80745015     iterations=     7 aa     0.625369        0.519620       -0.148049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61277131     iterations=    11 aa     0.719344         1.09911        -2.67932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56963425     iterations=    11 aa    -0.619147E-01   -0.920033         1.06784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56963425     iterations=    14 aa      2.36390        0.398447       -0.775945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53968668     iterations=    14 aa     -2.13554       -0.123686        0.783704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92634113     iterations=     9 aa     -1.88671         1.20387        -2.29090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53968668     iterations=    14 aa     0.477445        -1.04981        -1.00112    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80745015     iterations=     9 aa     0.938866       -0.323114        -2.06093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61277131     iterations=     6 aa      2.17734       -0.628630        0.416856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36121868     iterations=     7 aa     -1.83563        0.120934         2.18627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53968668     iterations=    13 aa     -1.77174         1.01842        0.773331E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97354396     iterations=     6 aa      1.19241       -0.133798E-01     2.68160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95527111     iterations=     7 aa    -0.715323       -0.659456         1.15099    
guidesymopt> BEST orientation guidesym value     -20.80745015     for aa     0.6253691928        0.5196198687       -0.1480492336     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9540426     RMS=    0.7836987578E-02
guidesymcheck> mean and sd:         0.4360517662        0.3378813759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4698177837        1.4698177837       -3.7599856606
guidesymcheck> mean and sd:         0.4414685134        0.3364849041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63617 E=    -119.709240893810     steps=  129 RMS= 0.61384E-02 Markov E=    -119.954042637113     t=     3833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63618 E=    -119.493952941699     steps=  102 RMS= 0.76001E-02 Markov E=    -119.954042637113     t=     3833.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63619 E=    -118.318156317723     steps=   99 RMS= 0.52148E-02 Markov E=    -119.954042637113     t=     3833.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63620 E=    -118.551790016756     steps=   98 RMS= 0.67098E-02 Markov E=    -119.954042637113     t=     3833.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63621 E=    -119.463034466659     steps=  155 RMS= 0.73399E-02 Markov E=    -119.954042637113     t=     3834.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63622 E=    -119.713969021903     steps=  209 RMS= 0.71892E-02 Markov E=    -119.954042637113     t=     3834.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63623 E=    -119.708847225345     steps=   78 RMS= 0.52222E-02 Markov E=    -119.954042637113     t=     3834.1
guidesymopt> initial guidesym value for identity orientation=    -20.52726866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80678276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22422088     iterations=     7 aa      1.80001        0.606986        -1.33668    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80678276     iterations=    10 aa     0.132174       -0.267706E-03     2.38868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57920769     iterations=     7 aa    -0.974775         2.33441         1.31799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22422088     iterations=    13 aa     0.916384         1.44394       -0.365053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70211415     iterations=    12 aa    -0.130605        0.967257         1.68149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70528924     iterations=    17 aa     0.841720        -2.35623         1.26589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08183174     iterations=    10 aa     -2.34146        0.509189        -1.98279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70211415     iterations=     8 aa    -0.457014        0.985326         2.22387    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01586817     iterations=    13 aa      1.38247         1.69146       -0.469050E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30474415     iterations=    13 aa    -0.333145        -1.31515         1.71448    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12359044     iterations=     9 aa     -1.62193       -0.358313         2.58861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28795803     iterations=    11 aa      1.63435        -1.02656       -0.868327    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11416191     iterations=    13 aa      1.22268        -2.02298       -0.352341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01174155     iterations=    14 aa     0.394880        0.381643         1.63614    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11416191     iterations=    16 aa      1.58605         2.51021         1.25754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63795151     iterations=    21 aa      1.37192        0.264356         1.61218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01586817     iterations=     8 aa      1.84473         1.21841       -0.386148    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11416191     iterations=    12 aa      2.14931       -0.950400        0.250796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63795151     iterations=    10 aa    -0.846229         1.75941       -0.497515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80678276     iterations=     8 aa      3.16567        0.168572       -0.154935    
guidesymopt> BEST orientation guidesym value     -21.11416191     for aa      1.222677410        -2.022981466       -0.3523412456     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7088472     RMS=    0.5222153030E-02
guidesymcheck> mean and sd:         0.4222006616        0.3237576967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5469791553        1.5469791553       -3.4201443118
guidesymcheck> mean and sd:         0.4185032019        0.3188773556 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63624 E=    -119.284951676625     steps=   90 RMS= 0.58103E-02 Markov E=    -119.708847225345     t=     3834.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63625 E=    -119.984318121901     steps=  112 RMS= 0.77104E-02 Markov E=    -119.708847225345     t=     3834.3
guidesymopt> initial guidesym value for identity orientation=    -20.17296589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62927829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59971619     iterations=     9 aa      1.08780        -2.05006       -0.372100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07103981     iterations=     8 aa     -1.94611        0.568667         1.74856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02444110     iterations=     9 aa     -1.35951         2.17653        0.224755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91300212     iterations=    16 aa     -1.30782        0.433022         1.60030    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62927829     iterations=    15 aa     0.196795       -0.962003         1.71624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25231305     iterations=    14 aa      1.53422        0.652002        0.598718    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44812834     iterations=     4 aa    -0.239468         1.01269         1.71982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13525320     iterations=     9 aa      1.75389        -1.52172        0.498891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54652164     iterations=    17 aa     0.895709       -0.332753        0.639727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07103981     iterations=    11 aa      1.82419        0.846962        -1.71868    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.62927829     iterations=    22 aa     -1.01178        0.641756        -2.59677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05257257     iterations=    15 aa     -1.31315       -0.546648       -0.541259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12413855     iterations=    12 aa     0.889368        -1.08078       -0.118711    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18937417     iterations=     9 aa     0.173511E-01     1.76381        0.379643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98123631     iterations=    10 aa     -2.57800        0.752250         1.30450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18937417     iterations=    12 aa    -0.871210        -1.12586       -0.644716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44812834     iterations=     9 aa     -2.44335        0.278367       -0.995058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54652164     iterations=     9 aa    -0.868235         2.08067       -0.521059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59971619     iterations=    11 aa      1.72075        -1.51412       -0.105323E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18937417     iterations=     9 aa     -1.84769        0.163825        -2.18147    
guidesymopt> BEST orientation guidesym value     -20.62927829     for aa     -1.448626267         2.241638036         1.170365388     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9843181     RMS=    0.7710408508E-02
guidesymcheck> mean and sd:         0.4783728465        0.3667764947 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5909630584        1.5909630584       -3.4657461460
guidesymcheck> mean and sd:         0.4558785573        0.3140322550 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63626 E=    -119.095125373852     steps=  128 RMS= 0.78094E-02 Markov E=    -119.984318121901     t=     3834.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63627 E=    -118.888471965065     steps=  124 RMS= 0.77698E-02 Markov E=    -119.984318121901     t=     3834.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63628 E=    -119.433793694069     steps=   97 RMS= 0.59464E-02 Markov E=    -119.984318121901     t=     3834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63629 E=    -119.347927032952     steps=   86 RMS= 0.60162E-02 Markov E=    -119.984318121901     t=     3834.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63630 E=    -118.670733106233     steps=  100 RMS= 0.69192E-02 Markov E=    -119.984318121901     t=     3834.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63631 E=    -119.236024800966     steps=  108 RMS= 0.72972E-02 Markov E=    -119.984318121901     t=     3834.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63632 E=    -119.987218728578     steps=   63 RMS= 0.68021E-02 Markov E=    -119.984318121901     t=     3834.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63633 E=    -119.855322205691     steps=  150 RMS= 0.73244E-02 Markov E=    -119.987218728578     t=     3834.8
guidesymopt> initial guidesym value for identity orientation=    -19.93237837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23262283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84027514     iterations=    13 aa    -0.589520       -0.157176         2.66238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70996791     iterations=    10 aa     0.398084        0.646861       -0.960357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59077727     iterations=    10 aa      1.00102        -2.10246       -0.454176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23262283     iterations=     7 aa     0.218865E-01    0.193290         2.65957    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73848549     iterations=    16 aa      1.00222       -0.975697        0.291400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61233382     iterations=     7 aa     -1.56493        -1.58070         1.03653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28479214     iterations=    16 aa      1.21169        0.280777         1.63663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00647122     iterations=    12 aa    -0.845062        0.101943        -1.35507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88095911     iterations=     8 aa    -0.655852       -0.992002        0.810426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27008736     iterations=    10 aa     0.644576         1.75909         1.74802    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59077727     iterations=    13 aa      2.26184       -0.555250        0.456217    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34209559     iterations=    13 aa     -1.72359        -1.18339       -0.232500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81963355     iterations=    11 aa    -0.199900       -0.575719        -2.04326    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23262283     iterations=    10 aa     0.113138       -0.120479        -1.88067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73848549     iterations=    14 aa      1.01431       -0.964365        0.311063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86859782     iterations=     7 aa     0.328546        -2.26313        -1.23511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23262283     iterations=    13 aa     0.261661E-01   -0.222370        -3.14998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15527093     iterations=    12 aa      2.22858        0.251319       -0.651544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34209559     iterations=     9 aa     -1.53701        -1.40586       -0.632924E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38229659     iterations=     7 aa     -1.05964        0.327372        -2.21386    
guidesymopt> BEST orientation guidesym value     -20.59077727     for aa      1.001016938        -2.102459870       -0.4541761374     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8553222     RMS=    0.7324362828E-02
guidesymcheck> mean and sd:         0.4197947474        0.3215097838 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5874408032        1.5874408032       -3.6590770572
guidesymcheck> mean and sd:         0.4636122639        0.3956372053 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.6651390898        2.4363341411       -3.1395335306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63634 E=    -119.215532224686     steps=   68 RMS= 0.70084E-02 Markov E=    -119.855322205691     t=     3834.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63635 E=    -119.936429508057     steps=   88 RMS= 0.75691E-02 Markov E=    -119.855322205691     t=     3834.9
guidesymopt> initial guidesym value for identity orientation=    -19.95211588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41626686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24797882     iterations=     9 aa      1.47214       -0.704976       -0.738134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62506391     iterations=     7 aa      1.06124         1.43950        0.318019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13007446     iterations=    10 aa     -1.25267       -0.922174         2.17351    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41626686     iterations=     9 aa     -1.79612        -2.45230        0.169979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01526458     iterations=    12 aa    -0.157235       -0.844621         2.31720    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47308534     iterations=    14 aa      1.20997        0.680288         2.11147    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76964250     iterations=     9 aa     -1.20535        -2.40177        -1.18345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24797882     iterations=     9 aa     -1.52242        0.413283       -0.462263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88464830     iterations=     7 aa     -1.78685        -1.18821        0.812576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70111641     iterations=    11 aa     -1.56507         1.78405        0.943931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24797882     iterations=     7 aa     0.595942        -1.90790        -1.90153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10098258     iterations=    10 aa     0.911959         2.28811        0.588864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19296719     iterations=    10 aa    -0.199923         2.28430       -0.684466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83270939     iterations=     8 aa     -2.33881       -0.119565        -1.38267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72886315     iterations=     9 aa      1.04747        -2.61248       -0.673663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55504325     iterations=    14 aa     0.675032        0.781549        0.119887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83270939     iterations=     6 aa    -0.344178E-01     1.16399        0.669497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98708520     iterations=    11 aa     -1.42141         1.36642         1.36878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88464830     iterations=    12 aa     0.961560       -0.614293       -0.875130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55504325     iterations=    19 aa     0.824526E-01    -2.26404        0.935000    
guidesymopt> BEST orientation guidesym value     -20.76964250     for aa     -1.205354309        -2.401772276        -1.183453634     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9364295     RMS=    0.7569147407E-02
guidesymcheck> mean and sd:         0.3834798006        0.2831286469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2810616153        1.2810616153       -3.6299614735
guidesymcheck> mean and sd:         0.4369637450        0.3747177886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5662966499        2.1210993637       -3.2077486012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63636 E=    -119.577745117636     steps=   90 RMS= 0.70043E-02 Markov E=    -119.936429508057     t=     3835.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63637 E=    -120.024667478966     steps=   90 RMS= 0.62427E-02 Markov E=    -119.936429508057     t=     3835.1
guidesymopt> initial guidesym value for identity orientation=    -20.16795603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85170595    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60454269     iterations=     9 aa      1.25056         2.20034        0.268145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62757458     iterations=    11 aa     0.676199       -0.920130         2.34872    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05539217     iterations=    16 aa     0.136560         1.01328        -1.83306    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07649642     iterations=     8 aa    -0.760943        -1.49027        -1.48443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62757458     iterations=    15 aa     -1.06490        0.753679        -2.80188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18439821     iterations=    10 aa    -0.756997       -0.210040        0.929160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85170595     iterations=    17 aa     0.585456        -2.35345         1.12381    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05539217     iterations=     8 aa      1.25127        -1.91331       -0.290279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64568164     iterations=    16 aa      2.23852         1.77593        -1.39323    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05539217     iterations=    12 aa     -2.81310        -1.45885        -1.37326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44015830     iterations=     9 aa     -2.95381        0.661256       -0.132110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35835656     iterations=    11 aa     0.825907E-01    -1.38556        -1.37107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62757458     iterations=     9 aa      1.51515         1.69299       -0.908949E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44015830     iterations=    11 aa     0.904567E-01    0.115919        0.931196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62757458     iterations=    23 aa      1.52479        -2.83925        -1.36095    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05539217     iterations=    14 aa      2.40917        0.300990        0.842534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85170595     iterations=    14 aa    -0.123217        -2.29162        0.839714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41591860     iterations=    12 aa     -1.29942        0.141424         1.00111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62757458     iterations=    12 aa    -0.999129       -0.680226E-02    -1.70794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30614917     iterations=     7 aa     0.234735        -1.37031        0.565972    
guidesymopt> BEST orientation guidesym value     -21.05539217     for aa      2.409168741        0.3009900611        0.8425343685     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0246675     RMS=    0.6242682958E-02
guidesymcheck> mean and sd:         0.3809665994        0.2917195403 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3978019235        0.3388412925 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7969832116        2.2116199737       -3.4192611772
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63638 E=    -119.459101539537     steps=  112 RMS= 0.78197E-02 Markov E=    -120.024667478966     t=     3835.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63639 E=    -120.024840570254     steps=   77 RMS= 0.62751E-02 Markov E=    -120.024667478966     t=     3835.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63640 E=    -119.538000576324     steps=  127 RMS= 0.65858E-02 Markov E=    -120.024840570254     t=     3835.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63641 E=    -118.900233754017     steps=   86 RMS= 0.77516E-02 Markov E=    -120.024840570254     t=     3835.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63642 E=    -119.526600738144     steps=   86 RMS= 0.62833E-02 Markov E=    -120.024840570254     t=     3835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63643 E=    -120.024351121429     steps=   72 RMS= 0.62697E-02 Markov E=    -120.024840570254     t=     3835.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63644 E=    -119.842519546212     steps=   77 RMS= 0.64708E-02 Markov E=    -120.024351121429     t=     3835.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63645 E=    -119.651721490471     steps=  117 RMS= 0.64747E-02 Markov E=    -120.024351121429     t=     3835.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63646 E=    -120.024156280352     steps=   68 RMS= 0.73245E-02 Markov E=    -120.024351121429     t=     3835.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63647 E=    -120.512624498560     steps=  114 RMS= 0.79063E-02 Markov E=    -120.024156280352     t=     3835.6
guidesymopt> initial guidesym value for identity orientation=    -20.15830191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62543754    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10676274     iterations=    25 aa      1.69551       -0.119096        -2.56301    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76307392     iterations=    14 aa      1.10847        0.639058         2.23102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33999135     iterations=     6 aa    -0.376277E-02   -0.224300        0.845999    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50782949     iterations=    13 aa      1.32989         1.26901         1.22609    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50782949     iterations=    10 aa     -1.33000        0.695742       -0.663822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70636111     iterations=    15 aa    -0.811139E-01     1.13170         2.15349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28584971     iterations=    10 aa      1.12173         1.36188         2.47037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30956751     iterations=    16 aa     0.709717         1.45619       -0.369836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68259363     iterations=    11 aa     0.817150        -2.36574         1.27745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04884230     iterations=    10 aa     0.382006        -1.40780        0.138015    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19728745     iterations=    30 aa     0.332515        -2.36263       -0.649243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44255959     iterations=     9 aa     -1.61640         2.08821        0.272869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74019116     iterations=     8 aa     -2.54609         1.60699         1.36572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68259363     iterations=    12 aa     0.315099         1.00190         1.05971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17935529     iterations=     7 aa    -0.573923E-01   -0.812972        0.432820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31078129     iterations=     9 aa     -3.01141        0.691866       -0.298347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31078129     iterations=     9 aa    -0.246058        0.146448         2.89044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50782949     iterations=    14 aa     0.958410        -1.63951        -1.40955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55087010     iterations=    23 aa      1.34727       -0.105144         1.58677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76307392     iterations=     7 aa    -0.270356        -1.16738        -1.94088    
guidesymopt> BEST orientation guidesym value     -21.19728745     for aa     0.3325150488        -2.362625094       -0.6492427303     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5126245     RMS=    0.7906268264E-02
guidesymcheck> mean and sd:         0.3875896881        0.3437774615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.7061262292        1.7061262292       -2.9874476792
guidesymcheck> mean and sd:         0.3969599574        0.3412367115 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4476767051        2.7251688637       -3.8106910252
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63648 E=    -119.906315762165     steps=   86 RMS= 0.67714E-02 Markov E=    -120.512624498560     t=     3835.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63649 E=    -119.380024162381     steps=  118 RMS= 0.74525E-02 Markov E=    -120.512624498560     t=     3835.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63650 E=    -118.484936982110     steps=  112 RMS= 0.79260E-02 Markov E=    -120.512624498560     t=     3835.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63651 E=    -120.024618834882     steps=   91 RMS= 0.68204E-02 Markov E=    -120.512624498560     t=     3835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63652 E=    -120.513088618449     steps=   76 RMS= 0.63587E-02 Markov E=    -120.512624498560     t=     3835.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63653 E=    -119.168636303661     steps=   69 RMS= 0.73039E-02 Markov E=    -120.513088618449     t=     3836.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63654 E=    -120.101477996721     steps=  127 RMS= 0.64399E-02 Markov E=    -120.513088618449     t=     3836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63655 E=    -120.181438401952     steps=   70 RMS= 0.64437E-02 Markov E=    -120.513088618449     t=     3836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63656 E=    -119.616620521589     steps=   90 RMS= 0.59723E-02 Markov E=    -120.513088618449     t=     3836.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63657 E=    -120.746507157791     steps=   93 RMS= 0.62817E-02 Markov E=    -120.513088618449     t=     3836.2
guidesymopt> initial guidesym value for identity orientation=    -19.81806529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51296577    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19140645     iterations=    11 aa      1.26348         1.08187         1.27870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47845366     iterations=    12 aa     0.658719         2.08000        0.538083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95961558     iterations=    13 aa     -1.73985       -0.486531        -1.59672    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02166450     iterations=     8 aa     -2.28726        -1.28144        0.272634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05607402     iterations=     9 aa     -2.17998        -2.39282       -0.198842    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53902178     iterations=    10 aa      1.18008        0.636621         2.73929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83314926     iterations=     9 aa    -0.453580         3.08118       -0.172845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85190266     iterations=     8 aa     0.444541         2.24052         1.59200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13686683     iterations=    10 aa      1.34226        -2.28614         1.39878    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88402386     iterations=     8 aa     -1.08704        0.823779        0.878612E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35903761     iterations=    13 aa     0.615333        0.358668       -0.493234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88402386     iterations=    11 aa      1.20534         1.52966        -2.39865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47845366     iterations=    10 aa    -0.250902        -1.02375        0.964130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08351437     iterations=    11 aa      1.76394       -0.822878        -2.27902    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53902178     iterations=     9 aa     0.393805       -0.821230       -0.183488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13698708     iterations=     9 aa    -0.207528        0.752335E-01    -2.54311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35903761     iterations=    16 aa     0.273525        0.669168        0.761282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01115318     iterations=    15 aa    -0.568740        0.479786        -2.68700    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67471401     iterations=    17 aa      1.98808        -1.11678        0.270513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13698708     iterations=    15 aa     0.836116        -3.12719       -0.211315    
guidesymopt> BEST orientation guidesym value     -20.67471401     for aa      1.988078612        -1.116779845        0.2705130387     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7465072     RMS=    0.6281658505E-02
guidesymcheck> mean and sd:         0.4093609513        0.3192543946 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.4188531447        1.4188531447       -2.8752240266
guidesymcheck> mean and sd:         0.4384139204        0.3303236519 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63658 E=    -120.504905097703     steps=   61 RMS= 0.66503E-02 Markov E=    -120.746507157791     t=     3836.3
guidesymopt> initial guidesym value for identity orientation=    -20.21044648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42978326    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08833051     iterations=     7 aa     -1.12246        0.312141        -1.87770    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08833051     iterations=    12 aa     0.856113         2.02452        0.463014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45798647     iterations=     8 aa      1.48074       -0.225103       -0.995616E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45798647     iterations=    11 aa     -1.25787         1.21618        -1.02112    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27493053     iterations=    18 aa    -0.258305E-01    0.839350         2.96441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91422232     iterations=     8 aa     -2.19383        -1.65299         1.39256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46663309     iterations=    12 aa     -1.36231       -0.901398        -1.35875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44777143     iterations=     9 aa     -1.39121         1.56822        -1.25090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91422232     iterations=    16 aa      1.04131         1.08014         2.94070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91422232     iterations=    11 aa      1.07417        0.659480E-01     1.68242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45798647     iterations=     6 aa     -1.63111       -0.320744        0.431494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91422232     iterations=     6 aa    -0.839911        -1.00243        -2.54103    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08833051     iterations=    13 aa     -1.05465        0.961361        -2.66661    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87000957     iterations=    11 aa     0.250244        0.843509        0.869434    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08833051     iterations=    11 aa      2.20944        -1.31179        -1.32244    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16051277     iterations=    13 aa      1.68154        -1.54742        0.203779E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57667180     iterations=     8 aa     -2.07512         1.60575        0.471490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08833051     iterations=    10 aa    -0.623594         2.34784         1.13486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34427806     iterations=    15 aa     -2.09579        0.937490         1.56384    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91422232     iterations=     8 aa     0.135831E-01    -1.01637        -1.28973    
guidesymopt> BEST orientation guidesym value     -21.16051277     for aa      1.681539807        -1.547424147        0.2037793994E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5049051     RMS=    0.6650332294E-02
guidesymcheck> mean and sd:         0.4152268608        0.3588689803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6391546050        1.6391546050       -2.7065034646
guidesymcheck> mean and sd:         0.4399457114        0.3945056956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.7494535969        2.1927630742       -3.4118303527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63659 E=    -119.940646691216     steps=   86 RMS= 0.69626E-02 Markov E=    -120.504905097703     t=     3836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63660 E=    -118.692941724349     steps=  136 RMS= 0.77249E-02 Markov E=    -120.504905097703     t=     3836.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63661 E=    -120.522901672445     steps=   64 RMS= 0.79018E-02 Markov E=    -120.504905097703     t=     3836.5
guidesymopt> initial guidesym value for identity orientation=    -20.24405793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33196849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26595415     iterations=     8 aa    -0.255084        -1.61880         1.70837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51288534     iterations=     8 aa     -1.70867        0.973885       -0.822736    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51288534     iterations=    10 aa    -0.193686        -2.37692         1.71647    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22617201     iterations=    18 aa    -0.265242        -2.45013       -0.912415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93159342     iterations=    21 aa     -2.44737        0.836552        -1.06821    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20077367     iterations=    11 aa    -0.678033        -1.69357        -1.85686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21853037     iterations=    15 aa      1.00029       -0.503340         2.53971    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51288534     iterations=     8 aa     -1.81972       -0.498133        0.240860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93159342     iterations=    12 aa     0.215086        0.861471        0.957238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44279936     iterations=     7 aa    -0.950128         1.69324        0.203261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93159342     iterations=    15 aa     -1.05304        -2.05293        0.290915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00866507     iterations=    12 aa      1.99413        -1.81962        -1.45843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00866507     iterations=    15 aa      1.42822         1.60749        0.104975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48284961     iterations=    10 aa     0.651484         1.83874         2.02393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45786822     iterations=     9 aa      1.16130        -1.30787         1.12110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26815338     iterations=    10 aa      2.49334       -0.557319        0.441668E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49208696     iterations=     8 aa    -0.629062         1.63777        0.804861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19633408     iterations=    10 aa      1.83235        0.688881         2.03682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10853092     iterations=    10 aa     0.665853       -0.671476        0.219814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00866507     iterations=    10 aa     -1.10020        0.629868E-01    -1.47493    
guidesymopt> BEST orientation guidesym value     -21.22617201     for aa    -0.2652418496        -2.450125681       -0.9124145205     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5229017     RMS=    0.7901753874E-02
guidesymcheck> mean and sd:         0.4379640098        0.3650388061 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.5368126674        1.5368126674       -2.7242542246
      57        1.5451748413        1.5451748413       -2.9903199687
guidesymcheck> suggest replacing atom       57 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63662 E=     -119.5415348919 steps=   38 RMS= 0.79266E-02                               t=     3836.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63663 E=     -120.0201151288 steps=   75 RMS= 0.77297E-02                               t=     3836.6
guidesymcheck> mean and sd:         0.4344792478        0.3733461216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5958541036        2.0229299991       -3.3504472521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63664 E=    -119.910710787990     steps=   75 RMS= 0.78208E-02 Markov E=    -120.522901672445     t=     3836.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63665 E=    -120.140035006598     steps=  149 RMS= 0.61390E-02 Markov E=    -120.522901672445     t=     3836.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63666 E=    -119.183477688394     steps=  132 RMS= 0.65639E-02 Markov E=    -120.522901672445     t=     3836.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63667 E=    -120.523649823107     steps=   59 RMS= 0.63474E-02 Markov E=    -120.522901672445     t=     3836.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63668 E=    -118.490114600286     steps=  108 RMS= 0.58653E-02 Markov E=    -120.523649823107     t=     3836.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63669 E=    -119.957926062153     steps=  124 RMS= 0.76972E-02 Markov E=    -120.523649823107     t=     3837.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63670 E=    -120.396512402664     steps=   89 RMS= 0.56788E-02 Markov E=    -120.523649823107     t=     3837.0
guidesymopt> initial guidesym value for identity orientation=    -20.20595717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28697627    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15364365     iterations=    23 aa      2.15500         1.68606         1.24826    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41275050     iterations=     6 aa    -0.519580         1.88062        -1.73994    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47089516     iterations=     9 aa     0.860850         1.07707         1.37967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47089516     iterations=    13 aa     0.991241        0.885409         1.09898    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15364365     iterations=    11 aa     0.374695E-01    0.975649        -1.60484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52234714     iterations=    13 aa     -1.45228       -0.347349         1.37300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47089516     iterations=    16 aa    -0.206936        -2.38448         1.70055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56618944     iterations=    18 aa      1.52957         2.19266       -0.658497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99288905     iterations=    16 aa      1.94839         1.83169        -1.25006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32642694     iterations=    13 aa     0.132149         1.09508       -0.897378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47089516     iterations=     7 aa     0.512495        -1.57082        -2.23144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99288905     iterations=     7 aa    -0.983900         2.02288       -0.870945E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99288905     iterations=    29 aa     0.145387       -0.901891       -0.696222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47089516     iterations=     8 aa      1.20330        0.367694        0.358182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88096795     iterations=    14 aa     0.964698         1.99998        0.404139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47089516     iterations=    17 aa    -0.624143         2.31249        -1.70250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28439784     iterations=    14 aa     -1.94780       -0.928879        0.487347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52234714     iterations=     9 aa     -1.21258        -1.40376         2.30005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30572556     iterations=     8 aa     -1.76944         2.18164       -0.658518    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41275050     iterations=    12 aa    -0.682098        -1.95262         1.94239    
guidesymopt> BEST orientation guidesym value     -21.15364365     for aa     0.3746951354E-01    0.9756485268        -1.604842984     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3965124     RMS=    0.5678788838E-02
guidesymcheck> mean and sd:         0.4582989681        0.3893000207 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4605429741        0.3882452139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7009662952        1.7841014471       -3.1217084503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63671 E=    -119.929119059888     steps=   66 RMS= 0.77605E-02 Markov E=    -120.396512402664     t=     3837.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63672 E=    -120.396215911092     steps=   58 RMS= 0.58971E-02 Markov E=    -120.396512402664     t=     3837.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63673 E=    -119.506604252794     steps=   75 RMS= 0.68467E-02 Markov E=    -120.396215911092     t=     3837.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63674 E=    -118.819886106652     steps=  128 RMS= 0.75263E-02 Markov E=    -120.396215911092     t=     3837.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63675 E=    -120.011488479865     steps=   85 RMS= 0.62602E-02 Markov E=    -120.396215911092     t=     3837.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63676 E=    -118.765410391854     steps=  111 RMS= 0.67576E-02 Markov E=    -120.396215911092     t=     3837.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63677 E=    -120.690567997548     steps=   91 RMS= 0.65325E-02 Markov E=    -120.396215911092     t=     3837.4
guidesymopt> initial guidesym value for identity orientation=    -20.06399874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74273308    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02862345     iterations=     8 aa     -1.04563        0.573474E-01    -1.41715    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.36672985     iterations=    10 aa    -0.794214        0.383574        0.541866    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28864265     iterations=     7 aa    -0.100277E-01   -0.239786        0.698643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06107988     iterations=    10 aa    -0.146424        -2.34711       -0.507777E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87660237     iterations=    14 aa    -0.402812        -1.07744        -1.90977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02862345     iterations=    16 aa     -1.00293        0.905463        -2.60103    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28864265     iterations=     9 aa     0.487290E-01   -0.244444         1.17336    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36672985     iterations=    13 aa     0.571232        -2.27675       -0.602955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87660237     iterations=    22 aa      1.06137       -0.876099E-01     1.45528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84443579     iterations=    12 aa    -0.369863         2.27492       -0.394541    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36672985     iterations=    26 aa     0.940310        -2.10849       -0.429526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71072272     iterations=    11 aa     0.941304       -0.271284        -1.99422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71072272     iterations=    11 aa     0.848221        0.153326        -1.14338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55708194     iterations=    15 aa      2.12272        0.108367        -1.90674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02862345     iterations=    12 aa     -2.51166         1.68553         1.50714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18200390     iterations=     8 aa    -0.840213         2.88976       -0.554035E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18200390     iterations=     8 aa     -2.82934        -1.30984        0.211859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87660237     iterations=     9 aa     0.395111         2.31723       -0.932554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02862345     iterations=     9 aa      2.09032        0.749544       -0.418093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33935989     iterations=    14 aa    -0.304033        -2.08345        -1.51156    
guidesymopt> BEST orientation guidesym value     -21.36672985     for aa     0.5712324432        -2.276746965       -0.6029546337     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6905680     RMS=    0.6532544548E-02
guidesymcheck> mean and sd:         0.3745101868        0.3442414591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.4816971671        1.4816971671       -3.4631634208
      17        1.5028713198        1.5028713198       -2.4145963241
guidesymcheck> suggest replacing atom       17 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63678 E=     -120.5920702966 steps=   61 RMS= 0.68141E-02                               t=     3837.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63679 E=     -120.4168633316 steps=   62 RMS= 0.70330E-02                               t=     3837.5
guidesymcheck> mean and sd:         0.3832536089        0.3508475831 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.4452323934        1.9380139680       -3.5621204856
      55        1.5243815263        1.5304008204       -3.2831097680
guidesymcheck> suggest replacing atom       55 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63680 E=     -119.8835814163 steps=   93 RMS= 0.75148E-02                               t=     3837.6
guidesymcheck> suggest replacing atom       43 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63681 E=     -120.2195447641 steps=  130 RMS= 0.72242E-02                               t=     3837.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63682 E=    -120.748178614417     steps=   85 RMS= 0.60274E-02 Markov E=    -120.690567997548     t=     3837.7
guidesymopt> initial guidesym value for identity orientation=    -20.05006300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70562461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11153557     iterations=    12 aa    -0.879261         1.14266       -0.732151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36946527     iterations=    12 aa     0.242421         1.68348         2.30067    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92612229     iterations=    10 aa      1.79693        -2.12891        -1.44687    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.30811408     iterations=    16 aa      1.70494        -1.52143       -0.707958E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19525120     iterations=     9 aa    -0.152844        0.139503        -1.33605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91187501     iterations=    14 aa      1.12001        0.830937E-01     1.66253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36946527     iterations=    10 aa     0.706616        -1.34865        -1.88115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42295651     iterations=    11 aa      1.12508         1.08039        -1.15822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75706515     iterations=    15 aa     0.271926        -1.15341       -0.633413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93321121     iterations=    15 aa      1.61255         1.79928        0.936369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19525120     iterations=    13 aa    -0.109968       -0.217645         2.33624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92612229     iterations=    10 aa     -1.07421        0.356438        -1.85562    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30811408     iterations=    10 aa     0.679381        -2.25309       -0.567150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92612229     iterations=    25 aa      2.31945       -0.239995       -0.870068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27201708     iterations=     7 aa     0.230020E-01    0.619067        -1.15996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91187501     iterations=    14 aa    -0.712541        -1.08767        -2.34653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06660433     iterations=    20 aa     0.394488         1.29797        0.517621    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20246567     iterations=    17 aa     -1.25949        -2.55762        0.669087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36946527     iterations=    13 aa    -0.459580         2.35213        -1.72217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42295651     iterations=    13 aa    -0.573230E-01     1.45162        0.208947    
guidesymopt> BEST orientation guidesym value     -21.30811408     for aa      1.704937526        -1.521427461       -0.7079579050E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7481786     RMS=    0.6027431059E-02
guidesymcheck> mean and sd:         0.3497936996        0.3050000817 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3682393502        0.3272306086 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63683 E=    -120.747917385067     steps=   48 RMS= 0.58742E-02 Markov E=    -120.748178614417     t=     3837.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63684 E=    -120.158876458783     steps=   96 RMS= 0.70161E-02 Markov E=    -120.747917385067     t=     3837.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63685 E=    -119.363214105043     steps=  108 RMS= 0.55743E-02 Markov E=    -120.747917385067     t=     3837.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63686 E=    -119.099346679317     steps=  136 RMS= 0.73887E-02 Markov E=    -120.747917385067     t=     3837.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63687 E=    -120.651628805508     steps=   67 RMS= 0.52164E-02 Markov E=    -120.747917385067     t=     3838.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63688 E=    -120.049502002238     steps=   73 RMS= 0.59823E-02 Markov E=    -120.747917385067     t=     3838.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63689 E=    -120.504978849160     steps=  112 RMS= 0.60626E-02 Markov E=    -120.747917385067     t=     3838.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63690 E=    -119.575258423178     steps=   97 RMS= 0.78881E-02 Markov E=    -120.747917385067     t=     3838.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63691 E=    -118.955985755828     steps=  103 RMS= 0.60781E-02 Markov E=    -120.747917385067     t=     3838.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63692 E=    -119.522722853672     steps=  140 RMS= 0.71873E-02 Markov E=    -120.747917385067     t=     3838.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63693 E=    -119.995832129337     steps=   85 RMS= 0.78221E-02 Markov E=    -120.747917385067     t=     3838.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63694 E=    -120.747975470731     steps=   91 RMS= 0.79358E-02 Markov E=    -120.747917385067     t=     3838.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63695 E=    -119.476479341647     steps=  110 RMS= 0.70524E-02 Markov E=    -120.747975470731     t=     3838.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63696 E=    -120.204202023993     steps=  131 RMS= 0.69828E-02 Markov E=    -120.747975470731     t=     3838.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63697 E=    -119.672361300443     steps=  179 RMS= 0.72903E-02 Markov E=    -120.747975470731     t=     3838.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63698 E=    -120.747597095026     steps=   64 RMS= 0.60140E-02 Markov E=    -120.747975470731     t=     3838.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63699 E=    -120.747638880558     steps=   77 RMS= 0.72774E-02 Markov E=    -120.747597095026     t=     3838.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63700 E=    -120.748058665358     steps=   76 RMS= 0.73250E-02 Markov E=    -120.747638880558     t=     3838.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63701 E=    -120.747951007051     steps=   61 RMS= 0.63072E-02 Markov E=    -120.748058665358     t=     3838.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63702 E=    -119.460866755136     steps=   95 RMS= 0.70990E-02 Markov E=    -120.747951007051     t=     3838.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63703 E=    -120.748422319871     steps=   66 RMS= 0.59121E-02 Markov E=    -120.747951007051     t=     3838.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63704 E=    -120.747609638184     steps=   73 RMS= 0.72970E-02 Markov E=    -120.748422319871     t=     3838.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63705 E=    -120.748096172928     steps=  121 RMS= 0.57267E-02 Markov E=    -120.747609638184     t=     3839.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63706 E=    -119.657154582580     steps=   87 RMS= 0.79160E-02 Markov E=    -120.748096172928     t=     3839.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63707 E=    -120.379169200863     steps=  139 RMS= 0.78857E-02 Markov E=    -120.748096172928     t=     3839.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63708 E=    -119.864208604427     steps=  103 RMS= 0.60740E-02 Markov E=    -120.748096172928     t=     3839.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63709 E=    -120.279109058660     steps=  101 RMS= 0.71005E-02 Markov E=    -120.748096172928     t=     3839.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63710 E=    -119.661237377438     steps=  109 RMS= 0.66883E-02 Markov E=    -120.748096172928     t=     3839.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63711 E=    -120.132281141669     steps=  104 RMS= 0.78070E-02 Markov E=    -120.748096172928     t=     3839.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63712 E=    -120.748224831097     steps=   82 RMS= 0.45317E-02 Markov E=    -120.748096172928     t=     3839.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63713 E=    -119.922990602092     steps=   91 RMS= 0.74843E-02 Markov E=    -120.748224831097     t=     3839.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63714 E=    -120.113465038083     steps=  125 RMS= 0.79362E-02 Markov E=    -120.748224831097     t=     3839.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63715 E=    -119.369970475776     steps=  114 RMS= 0.71224E-02 Markov E=    -120.748224831097     t=     3839.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63716 E=    -120.720443413185     steps=   93 RMS= 0.50732E-02 Markov E=    -120.748224831097     t=     3839.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63717 E=    -119.677200880161     steps=   94 RMS= 0.79824E-02 Markov E=    -120.748224831097     t=     3839.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63718 E=    -120.748186636503     steps=   91 RMS= 0.61034E-02 Markov E=    -120.748224831097     t=     3839.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63719 E=    -120.706518180719     steps=   68 RMS= 0.72175E-02 Markov E=    -120.748186636503     t=     3839.8
guidesymopt> initial guidesym value for identity orientation=    -20.09965395    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68942336    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33803225     iterations=     6 aa    -0.135896       -0.431043        -1.64114    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96380180     iterations=     5 aa      2.15122        0.633955       -0.475748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91599080     iterations=    13 aa    -0.792580E-02    -1.16413        -1.66725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68844998     iterations=     7 aa     0.391749        0.943329         1.36593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12725439     iterations=    10 aa     0.801958        -1.66665        -2.11869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64157614     iterations=    10 aa     -1.49753       -0.806271        -1.43625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17809464     iterations=     9 aa      3.08144       -0.227527E-01   -0.499124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15128179     iterations=     9 aa    -0.998092       -0.750671        0.920354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23936982     iterations=     9 aa      1.48562       -0.989587       -0.802600    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63575199     iterations=    35 aa    -0.719900        0.972061         2.20266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34982637     iterations=    11 aa     0.410353        0.630840        -2.12914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45565117     iterations=    11 aa     -1.24542        -1.35676         1.52151    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96380180     iterations=     9 aa      2.30687       -0.913731        -1.12087    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96380180     iterations=    13 aa     0.116101         2.34661        0.860498    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19953769     iterations=     9 aa     -2.74275       -0.477325       -0.929538    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57323590     iterations=     7 aa      1.93981         1.33792        -1.58291    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82379004     iterations=    27 aa    -0.711487        -1.04479        -2.31063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91599080     iterations=     6 aa     -1.93693        -1.72631         1.42022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82379004     iterations=    13 aa    -0.254831E-01    -1.04599        -1.29966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29833119     iterations=    13 aa    -0.650976        -3.06879       -0.305297    
guidesymopt> BEST orientation guidesym value     -20.96380180     for aa     0.1161008393         2.346606508        0.8604980565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7065182     RMS=    0.7217499235E-02
guidesymcheck> mean and sd:         0.4325655975        0.3037539461 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4385124777        0.3062867325 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63720 E=    -120.694086418565     steps=   61 RMS= 0.74721E-02 Markov E=    -120.706518180719     t=     3839.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.14599577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64797157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15857959     iterations=    17 aa      1.73601        -1.43416        0.460176E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93157828     iterations=    22 aa    -0.750497       -0.547064       -0.155815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55712565     iterations=     9 aa      1.68220       -0.869648         1.85418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93157828     iterations=    13 aa    -0.851108E-02     2.38380        0.904084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93157828     iterations=     7 aa      2.11827        0.745309       -0.412066    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15857959     iterations=    10 aa     0.710668        -2.20100       -0.553153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26435988     iterations=    12 aa    -0.472345       -0.687465       -0.556694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82135516     iterations=    14 aa      1.41257        -2.34064         1.03717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19633974     iterations=     9 aa      2.72359        0.875933       -0.375513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84220953     iterations=    23 aa    -0.772092       -0.995419        -2.41404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84220953     iterations=     8 aa     -2.41490       -0.191042         1.01672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93157828     iterations=    18 aa      1.13199         1.93037        0.359061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84220953     iterations=    17 aa     0.359874         2.33275       -0.883089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84220953     iterations=     8 aa    -0.415834        -1.04428        -1.92661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55712565     iterations=    11 aa    -0.265335E-01    -1.53409        0.184285    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46557642     iterations=    12 aa      1.15462        -1.13357       -0.927583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55712565     iterations=    12 aa     -2.44387       -0.783091E-01     2.31889    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44337060     iterations=    14 aa     -1.54434       -0.722402        -2.48145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84220953     iterations=    13 aa     0.973088       -0.245871         1.19280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55712565     iterations=    11 aa     -1.46235       -0.889122        -1.38489    
guidesymopt> BEST orientation guidesym value     -21.15857959     for aa     0.7106684878        -2.201000476       -0.5531527183     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6940864     RMS=    0.7472129280E-02
guidesymcheck> mean and sd:         0.3936251911        0.3054726842 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4159633980        0.3451544500 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63721 E=    -119.088566111888     steps=  151 RMS= 0.67570E-02 Markov E=    -120.694086418565     t=     3840.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63722 E=    -120.656290319646     steps=   66 RMS= 0.69001E-02 Markov E=    -120.694086418565     t=     3840.1
guidesymopt> initial guidesym value for identity orientation=    -20.02509526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94851214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60531110     iterations=    19 aa      1.85874        0.621481        -1.55429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36017526     iterations=     9 aa    -0.335289        -2.03139       -0.788724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19184536     iterations=    13 aa      1.95411       -0.371243E-02   -0.139265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74931777     iterations=     7 aa     -1.47272         1.73618        0.176623    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25490898     iterations=    13 aa    -0.657477        0.558301        0.750346E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70587280     iterations=     9 aa    -0.279325         1.14090         1.94196    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13440116     iterations=    10 aa     -1.00951        0.925905       -0.284753    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25490898     iterations=    12 aa      1.91766        -1.24344        0.176607    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30216154     iterations=     9 aa      1.36084        -2.14724        0.354797E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63082044     iterations=     7 aa    -0.651532        0.805071         2.70475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60531110     iterations=    14 aa    -0.254809         1.68056        0.477550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17794148     iterations=     8 aa      2.86696        0.820901       -0.481294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39555980     iterations=     9 aa    -0.817316         2.07246        -1.58923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91723829     iterations=    24 aa     -2.24295       -0.764958         1.09493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36017526     iterations=     5 aa    -0.702685        -1.99862       -0.998557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91723829     iterations=     8 aa     -1.49426         1.53020       -0.153144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40783309     iterations=    16 aa    -0.910859        -2.23341        -2.47632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31929960     iterations=    14 aa    -0.107771       -0.167517         2.05040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26857971     iterations=    14 aa      1.65784        0.378597       -0.144061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60531110     iterations=     7 aa      1.88722        0.579546        -1.58580    
guidesymopt> BEST orientation guidesym value     -21.25490898     for aa      1.917660028        -1.243438515        0.1766065394     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6562903     RMS=    0.6900081429E-02
guidesymcheck> mean and sd:         0.3828964837        0.3373782369 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.4020737074        1.4020737074       -3.4094351358
      17        1.5573997150        1.5573997150       -2.8850038959
guidesymcheck> suggest replacing atom       17 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63723 E=     -119.5879849385 steps=   50 RMS= 0.54801E-02                               t=     3840.1
guidesymcheck> suggest replacing atom       16 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63724 E=     -119.3620199170 steps=   69 RMS= 0.62660E-02                               t=     3840.2
guidesymcheck> mean and sd:         0.4162454805        0.3697640940 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63725 E=    -119.692595598445     steps=   91 RMS= 0.73542E-02 Markov E=    -120.656290319646     t=     3840.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63726 E=    -120.362092594575     steps=   76 RMS= 0.75324E-02 Markov E=    -120.656290319646     t=     3840.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63727 E=    -118.870905818843     steps=   80 RMS= 0.75186E-02 Markov E=    -120.656290319646     t=     3840.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63728 E=    -120.249698485443     steps=  186 RMS= 0.66631E-02 Markov E=    -120.656290319646     t=     3840.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63729 E=    -119.277222759475     steps=  106 RMS= 0.77159E-02 Markov E=    -120.656290319646     t=     3840.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63730 E=    -118.888485446488     steps=  126 RMS= 0.69933E-02 Markov E=    -120.656290319646     t=     3840.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63731 E=    -119.688984888909     steps=  115 RMS= 0.49122E-02 Markov E=    -120.656290319646     t=     3840.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63732 E=    -120.132453076329     steps=  142 RMS= 0.54849E-02 Markov E=    -120.656290319646     t=     3840.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63733 E=    -120.586785869500     steps=   62 RMS= 0.70550E-02 Markov E=    -120.656290319646     t=     3840.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63734 E=    -120.567749396957     steps=   68 RMS= 0.72037E-02 Markov E=    -120.656290319646     t=     3840.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63735 E=    -120.213861728654     steps=  144 RMS= 0.77593E-02 Markov E=    -120.656290319646     t=     3840.8
guidesymopt> initial guidesym value for identity orientation=    -20.48634139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96807809    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03116326     iterations=    14 aa     0.284691        0.935958        0.916999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01796792     iterations=    19 aa     0.782870       -0.535771        0.321904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68948519     iterations=     6 aa     0.258459       -0.684708         2.36707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02582426     iterations=    18 aa    -0.304109        0.984285         1.92128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74741508     iterations=    12 aa    -0.824225         1.69525        0.125324    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03116326     iterations=     8 aa     -1.58939        -1.52210       -0.166001E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96807809     iterations=     8 aa     -1.96794         1.88416         1.57751    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22710126     iterations=    15 aa    -0.767029        0.363977        0.585459    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22710126     iterations=    15 aa    -0.378703        -2.48528       -0.919630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42929613     iterations=     8 aa      1.60698        0.572838        0.949535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03116326     iterations=    13 aa      1.90892        -2.02407         1.41462    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02582426     iterations=    10 aa     -2.39357         1.14452        -1.17290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96807809     iterations=    11 aa     0.943769        -1.14582         2.54779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96807809     iterations=    10 aa    -0.905880       -0.550848       -0.460402    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02582426     iterations=    10 aa     -2.39730         1.12763        -1.16893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65594895     iterations=    10 aa     -1.53998         1.87713         1.94872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03116326     iterations=    10 aa     0.697783        0.631692       -0.793395E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69136732     iterations=    14 aa     0.508689         2.54853         1.00358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55906398     iterations=     7 aa    -0.608367        0.481219         1.91755    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54050242     iterations=    14 aa    -0.128106         1.65615        0.413274    
guidesymopt> BEST orientation guidesym value     -21.22710126     for aa    -0.3787027840        -2.485278398       -0.9196303798     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2138617     RMS=    0.7759278765E-02
guidesymcheck> mean and sd:         0.4289771708        0.3424634302 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4349470843        0.3459630065 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63736 E=    -119.809228145630     steps=   86 RMS= 0.63574E-02 Markov E=    -120.213861728654     t=     3840.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63737 E=    -119.532817482871     steps=  171 RMS= 0.71425E-02 Markov E=    -120.213861728654     t=     3841.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63738 E=    -120.338971578745     steps=   91 RMS= 0.75896E-02 Markov E=    -120.213861728654     t=     3841.1
guidesymopt> initial guidesym value for identity orientation=    -20.57225258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06767921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05823910     iterations=    12 aa     -2.51826       -0.845940         1.18935    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73107143     iterations=     6 aa      1.38762        0.280941        0.359082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73107143     iterations=     7 aa    -0.914776         1.80402        -1.51588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54041281     iterations=     9 aa     -1.54710         2.31656       -0.676166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74516695     iterations=    12 aa     -1.15870         1.13054        -1.13915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85458516     iterations=    10 aa     0.551125        -1.26723        -2.87115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65820906     iterations=     6 aa      1.46958       -0.570201         1.22773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04388535     iterations=    11 aa      2.17514        -1.26273        -1.40545    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06767921     iterations=    13 aa     -2.08538         1.72082        -1.39896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54041281     iterations=    15 aa     -1.32188        -2.44224        0.664478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65820906     iterations=    13 aa    -0.130535        -1.50310       -0.852778    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84196110     iterations=    10 aa      2.27392         1.83631        0.266678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47925208     iterations=    11 aa     -1.12288         1.06550       -0.701132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46341444     iterations=     9 aa     0.762970E-01    0.409277        0.251301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58956816     iterations=    17 aa     -1.78867        0.531237         2.04940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74516695     iterations=    14 aa      1.61818       -0.258000       -0.160248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74516695     iterations=     7 aa    -0.548899         1.77593        -1.86205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59942149     iterations=     8 aa     0.819989        0.552687        -2.68058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74516695     iterations=     7 aa     0.874096E-01     2.30699         2.16206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45475207     iterations=     8 aa    -0.193262E-01    0.328185       -0.779820    
guidesymopt> BEST orientation guidesym value     -21.06767921     for aa     -2.085376660         1.720824027        -1.398959763     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3389716     RMS=    0.7589608790E-02
guidesymcheck> mean and sd:         0.4578475376        0.2697696116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4415141805        0.2660942203 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.2547068813        1.4434499390       -3.5951600390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63739 E=    -119.043319063394     steps=  202 RMS= 0.69949E-02 Markov E=    -120.338971578745     t=     3841.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63740 E=    -119.997757352794     steps=   75 RMS= 0.69327E-02 Markov E=    -120.338971578745     t=     3841.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63741 E=    -120.274622009676     steps=   53 RMS= 0.45507E-02 Markov E=    -120.338971578745     t=     3841.3
guidesymopt> initial guidesym value for identity orientation=    -20.62746904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16469798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66057871     iterations=     7 aa     0.420025         1.83221       -0.108857    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32578647     iterations=     8 aa    -0.571708        -1.06838         2.09962    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16469798     iterations=    11 aa     -2.02794       -0.896467       -0.407339    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22841696     iterations=    14 aa     0.207491        0.971390        -1.90323    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80531479     iterations=    10 aa    -0.713168         3.10343        0.400038    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07066368     iterations=    14 aa     0.818253E-01   -0.918435       -0.870598    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22841696     iterations=    24 aa    -0.946729       -0.138825         1.69139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64551231     iterations=     9 aa      1.91060       -0.661608        -1.43418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70214241     iterations=     8 aa     -1.11307        0.453998        0.775305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00371464     iterations=    21 aa      2.09607        0.513170       -0.671332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71134786     iterations=    13 aa    -0.355915         2.51971       -0.824881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48028014     iterations=     7 aa      1.34008         1.95011       -0.488686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.16469798     iterations=    14 aa     0.904802E-02    -2.33308        0.861001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71668477     iterations=     8 aa     -1.63260        -2.51825         1.11613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07066368     iterations=     6 aa     0.390227         2.33577       -0.746951    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.16469798     iterations=    10 aa     -2.36322        0.476588        -1.03395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16469798     iterations=    15 aa    -0.956146        -1.99717        0.386781    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00371464     iterations=    13 aa      1.76500        -2.21344        -1.63916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59533412     iterations=     9 aa     -1.27303         1.07310         1.50963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16469798     iterations=    17 aa     -1.41661        -1.66899        0.988078E-01
guidesymopt> BEST orientation guidesym value     -21.22841696     for aa    -0.9467292726       -0.1388252708         1.691390275     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2746220     RMS=    0.4550732154E-02
guidesymcheck> mean and sd:         0.4380377463        0.3418584025 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210736954        0.3136129532 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63742 E=    -119.505617572640     steps=   67 RMS= 0.59938E-02 Markov E=    -120.274622009676     t=     3841.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63743 E=    -118.936723734736     steps=  193 RMS= 0.76164E-02 Markov E=    -120.274622009676     t=     3841.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63744 E=    -120.449728686639     steps=   95 RMS= 0.59347E-02 Markov E=    -120.274622009676     t=     3841.5
guidesymopt> initial guidesym value for identity orientation=    -20.57615323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00350897    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22024658     iterations=    24 aa    -0.599616        0.599871       -0.103582E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.22024658     iterations=    18 aa      2.43388        0.395836E-01    0.785571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67627718     iterations=     8 aa     0.169223E-01    -2.39311         2.04775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02042878     iterations=     8 aa    -0.956623       -0.423291       -0.655769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04517689     iterations=    29 aa     0.321956        0.872252        0.326035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.16851315     iterations=    13 aa     -2.53476       -0.917897         1.15401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02042878     iterations=     9 aa     -1.17980        0.438352        -2.02535    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22024658     iterations=    12 aa    -0.972787       -0.585007         2.43658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16851315     iterations=    13 aa     -2.11788         1.04758        0.504977    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22024658     iterations=    11 aa      2.45263        0.632044        0.981662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84871997     iterations=    13 aa    -0.431434         1.15785        -2.64491    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57980276     iterations=     6 aa    -0.835229       -0.462550        -1.65885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40413656     iterations=    14 aa    -0.636254        -1.80018        -2.19698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.16851315     iterations=     8 aa     0.281910       -0.795130       -0.503023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55024972     iterations=     7 aa     -1.27538       -0.907267        -1.18463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84871997     iterations=     8 aa      1.41948        -2.20435        -1.14687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63853463     iterations=    10 aa     0.330125       -0.448887         2.76020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60364754     iterations=     8 aa     0.565683        -1.13024        -1.19878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63447438     iterations=    15 aa     -1.76527       -0.940010        -1.88663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69112168     iterations=     7 aa     0.196343       -0.634020         2.20062    
guidesymopt> BEST orientation guidesym value     -21.22024658     for aa      2.433884014        0.3958360494E-01    0.7855708502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4497287     RMS=    0.5934651561E-02
guidesymcheck> mean and sd:         0.4411322952        0.3542978438 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4455907972        0.3539125255 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63745 E=    -119.283959754621     steps=  148 RMS= 0.50260E-02 Markov E=    -120.449728686639     t=     3841.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63746 E=    -120.401414151072     steps=   59 RMS= 0.72805E-02 Markov E=    -120.449728686639     t=     3841.7
guidesymopt> initial guidesym value for identity orientation=    -20.47896479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97530733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79107790     iterations=    11 aa      1.71824         1.57730        0.515182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76763459     iterations=    14 aa    -0.778994         3.11886        0.383887    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08042775     iterations=    21 aa      1.09448       -0.689693        -2.42000    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26959277     iterations=    14 aa    -0.976042       -0.571479         2.39713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79107790     iterations=     6 aa    -0.507634       -0.801918         1.42254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62159911     iterations=     9 aa    -0.880111        -1.47123        -1.12455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42236767     iterations=     7 aa     -1.50717        0.656156        -1.32753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01410107     iterations=    10 aa    -0.900722       -0.524186       -0.466548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62159911     iterations=    17 aa     0.187529        -1.58275       -0.120975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60612846     iterations=    10 aa     0.713609E-01    0.682452E-01     1.57809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33588140     iterations=    14 aa     -1.57746       -0.646452       -0.955118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76763459     iterations=    15 aa      2.13481         2.06332        0.301560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.08042775     iterations=    19 aa     -2.13414         1.61875        -1.38271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36609020     iterations=     7 aa     0.476212E-01    -1.77907         2.36506    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01410107     iterations=     7 aa    -0.538022E-01     2.26381        0.930698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20708206     iterations=    26 aa     0.916781       -0.176236         1.47966    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26959277     iterations=     7 aa    -0.984526       -0.322482         2.01731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67675961     iterations=     9 aa      1.30567         1.21784         1.23051    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97530733     iterations=     7 aa     0.944262       -0.780662        -2.96379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54319683     iterations=     8 aa    -0.739548         1.12343       -0.726669    
guidesymopt> BEST orientation guidesym value     -21.26959277     for aa    -0.9760418426       -0.5714791254         2.397128545     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4014142     RMS=    0.7280546624E-02
guidesymcheck> mean and sd:         0.4230211028        0.3516871704 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4179164401        0.3467814262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63747 E=    -120.060905037368     steps=   91 RMS= 0.73635E-02 Markov E=    -120.401414151072     t=     3841.8
guidesymopt> initial guidesym value for identity orientation=    -20.63616143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65998532    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11414528     iterations=    20 aa      1.18129        -1.02526         2.78366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99881252     iterations=    13 aa     0.739277        -2.16161         1.30923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86189667     iterations=    11 aa     -1.70793        0.560877         1.56996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99156062     iterations=     8 aa     -1.10889        0.413087        0.645372    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11414528     iterations=    25 aa     0.809484        -1.12609         2.41835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07218024     iterations=    18 aa     -2.22336       -0.730575       -0.807623    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11077942     iterations=    14 aa     0.871726        0.393394         2.24073    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11414528     iterations=     9 aa    -0.148735        -1.07375         1.10033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63240766     iterations=    11 aa     0.465791       -0.252862       -0.499464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63240766     iterations=     8 aa     0.254461       -0.542228        -1.73491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99881252     iterations=    11 aa    -0.571759         1.30361         2.02946    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.11414528     iterations=     8 aa     0.171229E-01    -1.12035         1.37373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65813005     iterations=    12 aa      1.20741        -1.20456        -1.05762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87197233     iterations=    16 aa      2.80260        0.584176        0.156028    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54463752     iterations=    10 aa    -0.222889E-01     2.31670        0.114022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68037879     iterations=    10 aa     -1.58680        0.773147       -0.683080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51913054     iterations=     8 aa     0.936851        0.992169       -0.996763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11077942     iterations=    18 aa     0.411433       -0.640431       -0.444512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99156062     iterations=    14 aa    -0.181087        -2.18393        -1.15194    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11414528     iterations=    19 aa     -1.19489        0.645440        -2.34334    
guidesymopt> BEST orientation guidesym value     -21.11414528     for aa     0.1712286746E-01    -1.120345605         1.373734018     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0609050     RMS=    0.7363524390E-02
guidesymcheck> mean and sd:         0.4292117236        0.2874215233 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4312918136        0.2807415394 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63748 E=    -119.696831942816     steps=  159 RMS= 0.76028E-02 Markov E=    -120.060905037368     t=     3841.9
guidesymopt> initial guidesym value for identity orientation=    -20.35787986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87023440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63502249     iterations=    10 aa    -0.276998        0.542645E-01    0.198939    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41381780     iterations=    14 aa    -0.683080       -0.809877        0.209763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69556907     iterations=    15 aa     -1.80694        -1.27579       -0.600352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.08213250     iterations=    13 aa      1.77004       -0.715027        0.413492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63502249     iterations=     9 aa      2.29433        -1.73054       -0.140780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61153559     iterations=    14 aa     0.142024         2.62581        -2.03666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51945306     iterations=     9 aa     -1.74885         1.06072         1.25528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60813557     iterations=    13 aa     -1.47563        0.909049         1.41084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06193950     iterations=    18 aa    -0.297792       -0.910341        -1.74372    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61520707     iterations=    14 aa      2.28979        0.564492E-02    -1.58649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06193950     iterations=    13 aa    -0.688303       -0.856848        -2.39540    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41381780     iterations=    10 aa      2.16735        0.241659       -0.763950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51945306     iterations=     6 aa      1.30373         1.50511        -1.10072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69556907     iterations=    12 aa      1.85028        -1.72189         1.30023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06009378     iterations=    17 aa     -1.77981         1.41972        0.186984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78426823     iterations=    10 aa     0.255081        0.917372         1.38370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06193950     iterations=    14 aa    -0.290224       -0.910427        -1.72985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43696705     iterations=    13 aa      1.06754         2.51844       -0.742717E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87023440     iterations=    24 aa     0.250768        0.884157        0.935887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32632662     iterations=     8 aa      2.03214       -0.766588       -0.226565    
guidesymopt> BEST orientation guidesym value     -21.41381780     for aa      2.167349518        0.2416588403       -0.7639503272     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6968319     RMS=    0.7602793031E-02
guidesymcheck> mean and sd:         0.4103063721        0.3558948423 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.5230045517        1.5230045517       -3.6084702593
      17        1.5878390206        1.5878390206       -3.8407695542
guidesymcheck> suggest replacing atom       17 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63749 E=     -119.8712355748 steps=   46 RMS= 0.64753E-02                               t=     3842.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63750 E=     -118.5265319657 steps=  103 RMS= 0.71384E-02                               t=     3842.0
guidesymcheck> mean and sd:         0.3769091688        0.3020907672 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.3934445672        1.6215539444       -3.5016859522
      17        1.4709246431        3.0587636637       -3.6819030122
guidesymcheck> suggest replacing atom       17 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63751 E=     -119.7433863629 steps=   55 RMS= 0.62006E-02                               t=     3842.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63752 E=     -118.7062262692 steps=   77 RMS= 0.73459E-02                               t=     3842.1
guidesymcheck> new minimum improves the energy from     -119.6968319     to     -119.8712356    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63753 E=    -118.467764893239     steps=   95 RMS= 0.72280E-02 Markov E=    -119.871235574768     t=     3842.2
guidesymopt> initial guidesym value for identity orientation=    -20.29406452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54468140    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38269913     iterations=     8 aa     0.661067        -1.08290        -2.24581    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89302593     iterations=    16 aa    -0.976425       -0.350310         2.18192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.04387299     iterations=    14 aa     0.962622        -1.64897       -0.481791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.54468140     iterations=    10 aa      1.82856        -2.00323        -1.57337    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44393041     iterations=    18 aa      1.23732        -2.01013       -0.873142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44393041     iterations=     8 aa    -0.674335        0.733762        -1.16110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10831370     iterations=    14 aa     0.980615E-01   -0.834037       -0.863626    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54468140     iterations=    14 aa     0.551000         2.09720        0.689327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62025383     iterations=    10 aa    -0.222634       -0.262372         1.98997    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83653360     iterations=    12 aa    -0.628465        0.985231         2.42474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10831370     iterations=    18 aa     -2.48442        0.281709        0.830464    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.54468140     iterations=    17 aa     -2.93883         1.19915         1.65837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74274574     iterations=    17 aa     -1.94615       -0.560307        -1.96686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50809180     iterations=     8 aa    -0.985332         2.46445        0.228524E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46460934     iterations=     7 aa    -0.609122        0.232952         1.54359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62025383     iterations=    16 aa    -0.183765        0.269279        -1.65913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75751811     iterations=    13 aa     -1.41460         1.18739       -0.881387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75751811     iterations=    11 aa      1.36767       -0.206070       -0.110596    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.54468140     iterations=     9 aa     -1.01029       -0.368833       -0.694309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46460934     iterations=     7 aa     0.907730        -2.38843       -0.350697E-01
guidesymopt> BEST orientation guidesym value     -21.54468140     for aa     -1.170772645        0.1455019967        -1.537987283     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8712356     RMS=    0.7227985263E-02
guidesymcheck> mean and sd:         0.3625478568        0.2624224446 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3828168105        0.3125214990 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5391332708        2.1669007550       -3.4062746851
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63754 E=    -118.673388704315     steps=  122 RMS= 0.70632E-02 Markov E=    -119.871235574768     t=     3842.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63755 E=    -119.924687432958     steps=   66 RMS= 0.69280E-02 Markov E=    -119.871235574768     t=     3842.3
guidesymopt> initial guidesym value for identity orientation=    -20.27912982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58021914    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13151389     iterations=    11 aa     0.386538       -0.712223       -0.135214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01332097     iterations=     9 aa    -0.301673        -2.15952        -1.34031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13151389     iterations=    15 aa     -1.19036       -0.584176        -3.07474    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13151389     iterations=    33 aa     -2.58175       -0.875085         1.13411    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.58021914     iterations=     7 aa      1.94451        0.832685       -0.386395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70627464     iterations=    11 aa     0.771541         1.52668         1.89846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01332097     iterations=    11 aa     0.148576         1.43416        -1.73025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88949762     iterations=    13 aa    -0.462692        -2.29668        0.607892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13151389     iterations=    18 aa     -2.24542        0.892302        0.604750    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.58021914     iterations=    12 aa    -0.993935       -0.395218       -0.628080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13151389     iterations=    12 aa     -2.21622        0.945605        0.581905    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13151389     iterations=    15 aa     0.656641       -0.500681        0.661756    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.58021914     iterations=    13 aa      1.59598         1.35218       -0.273552E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87285614     iterations=    27 aa     0.499087        0.923184        -2.31960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54370181     iterations=     8 aa    -0.307085       -0.116096E-01   -0.477147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87217621     iterations=    13 aa     0.772325       -0.838906        -3.00718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72297379     iterations=    10 aa     -1.39951        -1.24685        0.928785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13151389     iterations=    23 aa     0.880881       -0.178432         1.50770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50501373     iterations=     9 aa     -1.14767         1.66331       -0.563592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42585448     iterations=     7 aa     0.988543       -0.364531        -1.08876    
guidesymopt> BEST orientation guidesym value     -21.58021914     for aa    -0.9939349386       -0.3952175954       -0.6280804378     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9246874     RMS=    0.6928045873E-02
guidesymcheck> mean and sd:         0.3622591415        0.2805156263 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3817560035        0.3219974661 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4027089899        2.0788882043       -3.4864388590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63756 E=    -119.667354323561     steps=   99 RMS= 0.60382E-02 Markov E=    -119.924687432958     t=     3842.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63757 E=    -119.355742577320     steps=   83 RMS= 0.68589E-02 Markov E=    -119.924687432958     t=     3842.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63758 E=    -119.890373962885     steps=   51 RMS= 0.57810E-02 Markov E=    -119.924687432958     t=     3842.5
guidesymopt> initial guidesym value for identity orientation=    -20.31938484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48050198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47816477     iterations=     8 aa     -1.66361        -2.20285       -0.686029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87566075     iterations=    24 aa     0.324832        0.780859        0.491561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36162015     iterations=     8 aa     0.870336        0.789105        0.876572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58731051     iterations=     9 aa    -0.218535        0.689525E-01    -1.37457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79327950     iterations=    17 aa      2.34601       -0.369662        0.512090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74795158     iterations=     9 aa    -0.800373         1.46052        0.671200    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48050198     iterations=    10 aa      1.77872         1.11532       -0.223440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74795158     iterations=     7 aa     -1.73148       -0.738170        -1.86930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87566075     iterations=     8 aa     0.413195E-01    -2.40409        0.666036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87566075     iterations=    19 aa      2.08799        -1.88586         1.24682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87566075     iterations=    15 aa    -0.487309        0.916701         2.12609    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74795158     iterations=     8 aa     -2.35279       -0.387835         2.25206    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12626800     iterations=    11 aa     -2.52089        0.185364        0.862276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50822285     iterations=     8 aa      1.21659       -0.191580E-02    0.970069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08810280     iterations=    11 aa     0.396957E-01     1.35931        -1.63332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74795158     iterations=     9 aa     0.199121        -1.50661        0.109704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08810280     iterations=    11 aa     -1.29152       -0.614599         1.89115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08810280     iterations=    21 aa     -1.30327       -0.443347         1.70054    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08810280     iterations=     9 aa      1.65484        -1.04507        0.122548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70546141     iterations=     9 aa      1.04754        -1.06388        -1.14834    
guidesymopt> BEST orientation guidesym value     -21.48050198     for aa     -1.181605138        0.2138480870        -1.654427284     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8903740     RMS=    0.5781013237E-02
guidesymcheck> mean and sd:         0.3633917672        0.2717561581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.3012561605        1.3012561605       -3.6160647770
guidesymcheck> mean and sd:         0.3847539611        0.3159857115 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3763638389        2.0899271261       -3.4759007798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63759 E=    -118.535094871214     steps=  109 RMS= 0.64850E-02 Markov E=    -119.890373962885     t=     3842.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63760 E=    -119.927592462451     steps=   45 RMS= 0.76303E-02 Markov E=    -119.890373962885     t=     3842.6
guidesymopt> initial guidesym value for identity orientation=    -20.28689199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52476331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45875089     iterations=     8 aa     0.231244        0.581611        -1.46265    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01248311     iterations=     9 aa     -1.94890         1.17349        0.288626    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54314207     iterations=     9 aa     -1.18237        0.270891        -1.73211    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.54314207     iterations=     9 aa    -0.379418         2.29922         1.12502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52476331     iterations=     7 aa      1.87996        -2.43047       -0.352531    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.54314207     iterations=    18 aa     -1.78828         2.02838         1.55946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84488028     iterations=     9 aa      2.33536         1.46956         1.15929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79572362     iterations=     8 aa     0.828954E-01    0.986866        -1.89719    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54314207     iterations=     9 aa     0.449030         2.13830        0.733501    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.54314207     iterations=    11 aa     -1.15269        0.559534E-01    -1.42281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.07278021     iterations=    12 aa    -0.275595         1.27327        -1.22201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08807734     iterations=    28 aa     0.810425       -0.287988         1.26089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82361177     iterations=     8 aa     -2.66649        0.718034E-01   -0.817810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01248311     iterations=    21 aa     0.990235        0.857390         2.76893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37191410     iterations=     8 aa     -1.35699        0.193050        -2.66742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08807734     iterations=    22 aa     -2.26925        -1.97899         1.25774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08807734     iterations=     9 aa     0.522062       -0.610042        0.278445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53018974     iterations=    14 aa      1.38372       -0.444771       -0.644929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52476331     iterations=     9 aa    -0.933484E-01   -0.239451         1.49538    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85409078     iterations=    19 aa     -2.55867        0.469600       -0.839560    
guidesymopt> BEST orientation guidesym value     -21.54314207     for aa     0.4490298568         2.138297512        0.7335008212     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9275925     RMS=    0.7630320250E-02
guidesymcheck> mean and sd:         0.3864717757        0.3353289307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4609398170        1.4609398170       -3.4894417560
guidesymcheck> mean and sd:         0.3648650676        0.2853054735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.2770177319        1.9265082412       -3.4756088518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63761 E=    -119.927104184286     steps=   57 RMS= 0.77846E-02 Markov E=    -119.927592462451     t=     3842.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63762 E=    -118.934943096225     steps=   89 RMS= 0.74066E-02 Markov E=    -119.927104184286     t=     3842.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63763 E=    -119.941818637278     steps=   79 RMS= 0.79811E-02 Markov E=    -119.927104184286     t=     3842.8
guidesymopt> initial guidesym value for identity orientation=    -20.23754555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71891000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47142631     iterations=    10 aa    -0.916931        -1.44571       -0.922833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48896040     iterations=    11 aa    -0.126149       -0.401300E-01   -0.290721    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90055786     iterations=     8 aa     -1.11895       -0.673409        -2.91756    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80476947     iterations=    14 aa     -1.14758        0.556595        0.429071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41075861     iterations=     8 aa    -0.392696        -2.17329         1.72527    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90055786     iterations=    12 aa    -0.360600       -0.905654        -1.77318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71891000     iterations=    14 aa     0.725030E-01    0.905265         1.28157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35885427     iterations=     9 aa    -0.285600         2.17429        -1.81676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47142631     iterations=     8 aa      1.14276        -1.30249         1.02472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48896040     iterations=    18 aa      1.22017         2.78252        0.129893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71891000     iterations=    14 aa     -2.03675         2.04164        -1.29155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24675705     iterations=     8 aa      1.44490         2.06745        0.267845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71891000     iterations=    11 aa     -1.56309        -1.68632        0.172587E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43394554     iterations=    13 aa      1.85272        0.762905       -0.979966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80476947     iterations=    11 aa     -1.40077       -0.558505         1.81668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80476947     iterations=    12 aa     0.582261E-01    -2.04674        -1.11807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73254158     iterations=    11 aa      2.25920       -0.514142        0.598358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48896040     iterations=    13 aa    -0.859790E-01   -0.105546        0.866001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71891000     iterations=    16 aa     0.201408        -2.44994        0.824592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71891000     iterations=    10 aa    -0.962523        -2.11538        0.344481    
guidesymopt> BEST orientation guidesym value     -20.90055786     for aa    -0.3606001808       -0.9056537370        -1.773184486     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9418186     RMS=    0.7981116865E-02
guidesymcheck> mean and sd:         0.4379681731        0.3085714737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.5380971234        1.5380971234       -3.7172091273
guidesymcheck> mean and sd:         0.4708936440        0.3265714593 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63764 E=    -119.335320980243     steps=  108 RMS= 0.52917E-02 Markov E=    -119.941818637278     t=     3842.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63765 E=    -119.070856161744     steps=   96 RMS= 0.63229E-02 Markov E=    -119.941818637278     t=     3842.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63766 E=    -119.936534217346     steps=   80 RMS= 0.70056E-02 Markov E=    -119.941818637278     t=     3843.0
guidesymopt> initial guidesym value for identity orientation=    -20.18341094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40871231    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62033761     iterations=    17 aa     -1.18200       -0.842571         2.26614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57993512     iterations=    12 aa     0.704715        -2.26118       -0.395020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43274393     iterations=     8 aa    -0.700170         1.26593         2.23973    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23035356     iterations=    13 aa      1.68518         1.25426       -0.117841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62773554     iterations=    19 aa      1.02157       -0.319504        -1.99719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62773554     iterations=    12 aa     0.725809        0.511584       -0.309016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26131713     iterations=    15 aa     0.266581        -2.54350       -0.263368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18133223     iterations=    10 aa    -0.550019        -2.36985         1.15729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74544498     iterations=    23 aa     0.822453       -0.386811        0.694424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74544498     iterations=    19 aa     -2.27344        0.512148        0.618165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87840805     iterations=    13 aa     -2.39912        -1.67006         1.28720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74544498     iterations=    12 aa     -2.08154        0.943997        0.410296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26131713     iterations=     9 aa      2.00108        -1.61957        0.349710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62773554     iterations=    14 aa     -2.33655         1.17818        -1.17401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62033761     iterations=     8 aa      2.13253       -0.744499E-01    0.799195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47931132     iterations=    10 aa      1.45349        -1.02947         1.39474    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14112379     iterations=    13 aa      1.81278       -0.252485E-01   -0.258055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87840805     iterations=    17 aa     0.125383         2.38472       -0.591234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62773554     iterations=    29 aa     -1.23877        -1.89920        0.227293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47931132     iterations=    12 aa      2.15669        0.168063        -2.19434    
guidesymopt> BEST orientation guidesym value     -21.23035356     for aa      1.685177363         1.254260391       -0.1178407679     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9365342     RMS=    0.7005573020E-02
guidesymcheck> mean and sd:         0.3894063133        0.3105508694 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4352712532        1.4352712532       -3.2044138542
guidesymcheck> mean and sd:         0.3678951068        0.2744844575 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4434233783        2.1693872035       -3.6557190524
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63767 E=    -119.715339010935     steps=  133 RMS= 0.79918E-02 Markov E=    -119.936534217346     t=     3843.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63768 E=    -119.647303979047     steps=  107 RMS= 0.69878E-02 Markov E=    -119.936534217346     t=     3843.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63769 E=    -120.011588569352     steps=  111 RMS= 0.72619E-02 Markov E=    -119.936534217346     t=     3843.2
guidesymopt> initial guidesym value for identity orientation=    -20.17351253    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22748262    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64012631     iterations=    25 aa      1.01119       -0.779526        -2.63371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33149196     iterations=     6 aa     -1.79932        -1.10322        0.358519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18167142     iterations=    10 aa      2.12621        -1.95364       -0.877190E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64012631     iterations=    20 aa     0.861184        0.333041       -0.792407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54841035     iterations=    11 aa      1.03788        -2.12240       -0.175827    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92725592     iterations=    16 aa     0.473904       -0.711304        0.948437E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54841035     iterations=    16 aa     -2.91872        -1.08700        -1.24120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22266278     iterations=    11 aa     0.756632        -2.41153        -1.02175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57494918     iterations=     8 aa    -0.396044        0.726371       -0.814802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15609572     iterations=    14 aa     0.134811        0.175920E-01     1.65885    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.33437897     iterations=    10 aa      1.96309        0.850227       -0.378041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33149196     iterations=    11 aa     -1.72400         1.55800        -1.12514    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33437897     iterations=    10 aa    -0.198964E-02    -1.14638         1.51762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22748262     iterations=     8 aa     0.557653        -3.00576       -0.120745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57494918     iterations=    17 aa    -0.156438        0.866008        -1.41567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73084500     iterations=    11 aa      1.18010        0.886061        -2.52983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73084500     iterations=    10 aa    -0.685193        0.802390        0.336634    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33437897     iterations=    10 aa      2.03055        0.710111       -0.462208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64012631     iterations=    18 aa     -2.29868       -0.393561       -0.657057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92725592     iterations=    10 aa     -2.06368         1.12455        0.545157    
guidesymopt> BEST orientation guidesym value     -21.33437897     for aa    -0.1989636002E-02    -1.146376796         1.517616132     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0115886     RMS=    0.7261878206E-02
guidesymcheck> mean and sd:         0.3564630350        0.2820871056 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3751247965        0.3321799998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8275126382        2.2157078026       -3.1106142451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63770 E=    -118.593551643890     steps=  105 RMS= 0.79927E-02 Markov E=    -120.011588569352     t=     3843.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63771 E=    -119.945130772550     steps=   93 RMS= 0.68470E-02 Markov E=    -120.011588569352     t=     3843.4
guidesymopt> initial guidesym value for identity orientation=    -20.04214096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65700983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96159744     iterations=    11 aa    -0.356386        0.616634        -2.26791    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66092463     iterations=    13 aa    -0.828860        0.701229        0.668563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23555404     iterations=    12 aa      1.60692         2.16196       -0.122330E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12233580     iterations=     7 aa     0.271464         1.73706       -0.931928    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18027926     iterations=    13 aa     0.296547E-01    -1.15511         1.52929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67213377     iterations=    19 aa     0.698442        -2.25602       -0.380764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47558234     iterations=     7 aa     0.791505        -1.52589        0.713743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16986813     iterations=    12 aa    -0.743783E-02    0.160520        -1.20612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18800820     iterations=    11 aa      1.19192       -0.796038        -1.12879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67213377     iterations=     8 aa     0.731804        -2.24282       -0.366069    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18027926     iterations=    14 aa      1.17519         1.76765        0.281959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13174840     iterations=    13 aa    -0.580546        0.506425        -1.10999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92063551     iterations=    22 aa    -0.838291       -0.836399        -2.53650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50186631     iterations=    16 aa    -0.186502        0.927127         1.59150    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65700983     iterations=    22 aa    -0.234903        0.876993       -0.887603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13174840     iterations=     9 aa      1.78223        -1.75001       -0.570175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69824296     iterations=     9 aa    -0.208952E-01    -2.45968         1.03498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67213377     iterations=    17 aa     -1.88234        -2.05451        -1.18506    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91007464     iterations=    10 aa     0.849653         1.32142        0.444566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50186631     iterations=    18 aa      1.02313       -0.282409        -2.20116    
guidesymopt> BEST orientation guidesym value     -21.18027926     for aa     0.2965469347E-01    -1.155105036         1.529285053     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9451308     RMS=    0.6847018657E-02
guidesymcheck> mean and sd:         0.3814970323        0.2882746164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4066416242        0.3489756939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8065149040        2.1312350236       -3.0705025470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63772 E=    -119.944761570082     steps=   70 RMS= 0.58977E-02 Markov E=    -119.945130772550     t=     3843.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63773 E=    -119.620081921958     steps=   78 RMS= 0.67266E-02 Markov E=    -119.944761570082     t=     3843.5
guidesymopt> initial guidesym value for identity orientation=    -20.29209265    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12121422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39534724     iterations=     9 aa    -0.322089         1.65399       -0.419130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71182589     iterations=    10 aa      1.77648        -1.25073        0.263612    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34698719     iterations=    13 aa     -1.60104        0.633697       -0.510334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39534724     iterations=    14 aa     -1.42999        0.966058        0.759742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25916061     iterations=    11 aa      1.28843       -0.373126         2.68928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78572287     iterations=    10 aa     -2.49105         1.08104        -1.18128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34698719     iterations=    11 aa    -0.774097         1.86106        -1.61778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71347118     iterations=     9 aa     -1.34343         1.01712         1.45338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22284438     iterations=    10 aa      2.06222         1.48945        0.644376    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.12121422     iterations=     9 aa      1.02043        0.959747         3.10152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71347118     iterations=    11 aa     -2.16218       -0.289071        -2.00020    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12121422     iterations=    11 aa     0.166585         2.39709       -0.676080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78572287     iterations=    11 aa     -1.78739        -1.47278       -0.254919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39534724     iterations=    14 aa     0.337061        -1.44703       -0.391132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71182589     iterations=    12 aa      1.40244        -1.64385       -0.251564E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71347118     iterations=    10 aa      1.05138         1.21158        -1.13465    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18259235     iterations=    10 aa     -2.69207        0.134726        0.100412    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38451543     iterations=    10 aa    -0.453406       -0.958089        0.697108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63130115     iterations=     7 aa     -2.74416        0.827367        0.482796    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38451543     iterations=    10 aa    -0.290682E-01     2.27124        0.963096    
guidesymopt> BEST orientation guidesym value     -21.38451543     for aa    -0.4534061896       -0.9580892263        0.6971077650     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6200819     RMS=    0.6726595398E-02
guidesymcheck> mean and sd:         0.3555850501        0.2497371010 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4128797058        0.3708383285 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7789835437        2.1013443336       -2.9061093698
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63774 E=    -119.558003434752     steps=  102 RMS= 0.75233E-02 Markov E=    -119.620081921958     t=     3843.6
guidesymopt> initial guidesym value for identity orientation=    -20.01702130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31281319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31281319     iterations=    19 aa     -3.24251        0.790436       -0.200494    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70684274     iterations=    19 aa     0.207188E-01     1.04622        -1.31758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44588987     iterations=     8 aa      1.56694        -1.27148        0.252971E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44588987     iterations=    20 aa    -0.985985        0.552100        0.340995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40637398     iterations=    10 aa    -0.564710         1.88026        -1.69921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44588987     iterations=    18 aa     -1.25353       -0.326405         1.68109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44133216     iterations=    12 aa     0.952300        0.548750       -0.469866    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03135446     iterations=    19 aa     0.932829E-02    -1.13707         1.48106    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71359132     iterations=    21 aa     -2.07520         1.24209        0.461967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44588987     iterations=    12 aa     -1.03361        -2.21624        -1.48577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54423872     iterations=    14 aa      1.01584       -0.234293        -1.47742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47161949     iterations=     9 aa     -1.15560        0.772448         2.77222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14716182     iterations=    10 aa     0.187595         1.59794         1.97285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64263717     iterations=    13 aa     -2.22126        -1.46392         1.38485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54423872     iterations=    15 aa     0.439021E-01     1.08707         1.74480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70684274     iterations=    14 aa    -0.828273        0.521448        0.569497    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03135446     iterations=    20 aa     0.677856E-01    -1.15083         1.57053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34313837     iterations=    11 aa     0.221512        -1.53067        0.454609    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20261589     iterations=     9 aa      2.34287         1.38916       -0.347717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70684274     iterations=    10 aa     0.101890        -2.27336       -0.725149    
guidesymopt> BEST orientation guidesym value     -21.03135446     for aa     0.9328289093E-02    -1.137068585         1.481062550     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5580034     RMS=    0.7523293703E-02
guidesymcheck> mean and sd:         0.4115332157        0.3088231024 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3926315747        1.3926315747       -3.3307355456
guidesymcheck> mean and sd:         0.4330636185        0.3311074401 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63775 E=    -120.076931717673     steps=  139 RMS= 0.68877E-02 Markov E=    -119.558003434752     t=     3843.7
guidesymopt> initial guidesym value for identity orientation=    -20.22307805    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86436730    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39592677     iterations=     8 aa     -1.34284       -0.375056        -1.41463    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89501909     iterations=     7 aa     0.813394       -0.492039        0.950832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60084979     iterations=    13 aa      2.12828         1.27066       -0.582319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45060445     iterations=     9 aa     -2.58289        -1.86613       -0.270181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27849243     iterations=     8 aa     0.976620E-01   -0.705883E-01   -0.228073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53751581     iterations=     9 aa     -1.65673       -0.900386        -1.49783    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89501909     iterations=    13 aa      1.11023        0.515422E-01     2.02292    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35309897     iterations=    11 aa     -1.81002       -0.280080         1.88747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81141162     iterations=    11 aa     0.872099       -0.773245        0.188987    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70123062     iterations=    10 aa      1.01665       -0.218916        -1.31316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33739156     iterations=     9 aa      1.29332       -0.486557        -1.52836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86436730     iterations=    11 aa    -0.943814        0.206049         1.04781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86436730     iterations=    10 aa    -0.787947        0.486063        0.423566    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89501909     iterations=     6 aa     0.854119         2.24873       -0.907026    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00312525     iterations=    13 aa     -1.08705        0.631082        -2.19512    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89501909     iterations=    11 aa     -2.54491       -0.791312         1.27757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46459944     iterations=    10 aa    -0.507205E-01     1.34531        -1.43769    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88117157     iterations=    12 aa     0.985369       -0.121876         1.26921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35309897     iterations=    18 aa     -1.85295        -1.04363         2.33239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48142741     iterations=    17 aa      2.31512       -0.390597         1.05689    
guidesymopt> BEST orientation guidesym value     -21.00312525     for aa     -1.087053901        0.6310823641        -2.195123217     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0769317     RMS=    0.6887719176E-02
guidesymcheck> mean and sd:         0.4573503411        0.3130551529 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4835605423        0.3754562041 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.6273552929        1.9511058711       -3.2247098234
      12        1.7269537846        2.4676736801       -3.2006695152
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63776 E=     -119.9444521415 steps=   67 RMS= 0.70537E-02                               t=     3843.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63777 E=     -120.0962932560 steps=  107 RMS= 0.55837E-02                               t=     3843.8
guidesymcheck> new minimum improves the energy from     -120.0769317     to     -120.0962933    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63778 E=    -119.737804900076     steps=  125 RMS= 0.51584E-02 Markov E=    -120.096293255985     t=     3843.9
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.24381950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96976960    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67092167     iterations=    16 aa     -1.39177        -1.01398        -2.50949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92112547     iterations=     9 aa     -1.85720         1.21202        0.269138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92112547     iterations=    12 aa      1.12552         2.28669        -1.20586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39485448     iterations=    11 aa     0.151426         1.98007       -0.282749    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98319692     iterations=    12 aa     0.965798        -1.96996       -0.282428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47826998     iterations=     8 aa      1.77947       -0.681394        0.504857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41550133     iterations=     8 aa    -0.673516E-01     1.90725         2.42793    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81164786     iterations=    12 aa     -1.96939        -1.10184       -0.468795E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68079395     iterations=     9 aa      1.04861        0.137876        -1.58868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41057487     iterations=     7 aa     0.174172       -0.101793        -2.60739    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98319692     iterations=    12 aa     0.784054E-01    -2.28176       -0.740364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50387133     iterations=    17 aa     -1.28173        -1.13409         1.44873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92112547     iterations=    17 aa      1.06448        0.900436E-01     1.65965    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03755682     iterations=    16 aa    -0.227010        -1.05863         1.27833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34225820     iterations=    11 aa     0.833363         1.48287        -1.62038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92112547     iterations=    20 aa      1.09939        0.384471         2.10682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81164786     iterations=    15 aa     0.770702        -1.01944        -2.68412    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42630892     iterations=     8 aa      1.36182        0.948702       -0.216121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98319692     iterations=     9 aa      2.11166       -0.753743        0.583987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38450693     iterations=     9 aa     -1.20106        0.344281E-01    0.814601    
guidesymopt> BEST orientation guidesym value     -21.03755682     for aa    -0.2270097031        -1.058634631         1.278332412     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0962933     RMS=    0.5158445854E-02
guidesymcheck> mean and sd:         0.4754724289        0.3473718803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5482669154        1.5482669154       -3.0504794056
guidesymcheck> mean and sd:         0.4634896425        0.3265467517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63779 E=    -119.164491458110     steps=   82 RMS= 0.55307E-02 Markov E=    -120.096293255985     t=     3844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63780 E=    -120.094870156477     steps=   56 RMS= 0.73157E-02 Markov E=    -120.096293255985     t=     3844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63781 E=    -120.095609652026     steps=   76 RMS= 0.70575E-02 Markov E=    -120.094870156477     t=     3844.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63782 E=    -120.095332005535     steps=   99 RMS= 0.66140E-02 Markov E=    -120.095609652026     t=     3844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63783 E=    -120.095444396788     steps=   63 RMS= 0.60860E-02 Markov E=    -120.095332005535     t=     3844.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63784 E=    -119.464011362337     steps=  118 RMS= 0.65038E-02 Markov E=    -120.095444396788     t=     3844.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63785 E=    -119.891242828810     steps=   73 RMS= 0.57110E-02 Markov E=    -120.095444396788     t=     3844.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63786 E=    -119.591093501339     steps=  137 RMS= 0.76127E-02 Markov E=    -120.095444396788     t=     3844.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63787 E=    -119.527381999808     steps=   75 RMS= 0.75456E-02 Markov E=    -120.095444396788     t=     3844.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63788 E=    -119.937492935621     steps=   72 RMS= 0.53577E-02 Markov E=    -120.095444396788     t=     3844.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63789 E=    -120.181322236359     steps=   61 RMS= 0.79263E-02 Markov E=    -120.095444396788     t=     3844.4
guidesymopt> initial guidesym value for identity orientation=    -20.32253782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06235951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62873045     iterations=    13 aa     0.844557E-01    -2.60224       -0.300613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96587032     iterations=    18 aa      2.35820         1.07935         1.27460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91918526     iterations=     9 aa      1.17369        0.302954E-01     1.86380    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10533688     iterations=    20 aa      1.61332        -2.39455        -1.48813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57098847     iterations=    15 aa     0.667136         1.51348         1.79165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57098847     iterations=     7 aa      1.17984       -0.896623        -1.15271    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89035536     iterations=    17 aa      1.10943        0.168659         1.74525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82882803     iterations=    15 aa     0.600893        0.497608       -0.233515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06235951     iterations=    13 aa      1.16478       -0.530224        -2.06269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56572579     iterations=     6 aa     0.751845        -1.81737        -1.60601    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10533688     iterations=    15 aa     0.138320        -1.11010         1.79751    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10533688     iterations=    11 aa    -0.891218       -0.385300       -0.554471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62873045     iterations=    13 aa    -0.772101       -0.218220         2.71145    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94168051     iterations=    13 aa     0.665992        -2.49605         1.24077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91918526     iterations=     6 aa    -0.937380       -0.946178        -2.40342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69853634     iterations=    17 aa     -2.37007       -0.678143        0.763706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44716110     iterations=    15 aa     -1.52156       -0.256160        -2.49266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57098847     iterations=    11 aa     0.215688        -1.92859        -2.34483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96587032     iterations=    18 aa    -0.266611        0.936114       -0.795759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56572579     iterations=     8 aa     -1.04349         1.23773        -1.28398    
guidesymopt> BEST orientation guidesym value     -21.10533688     for aa     0.1383198530        -1.110103009         1.797510032     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1813222     RMS=    0.7926314540E-02
guidesymcheck> mean and sd:         0.4649320531        0.3335365011 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6043628760        1.6043628760       -3.3556667375
guidesymcheck> mean and sd:         0.4703604197        0.3352434442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6245433400        1.6440710202       -3.0718186035
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63790 E=    -118.999732253176     steps=   82 RMS= 0.67977E-02 Markov E=    -120.181322236359     t=     3844.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63791 E=    -119.067175436403     steps=   70 RMS= 0.57958E-02 Markov E=    -120.181322236359     t=     3844.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63792 E=    -120.182550205055     steps=   54 RMS= 0.67988E-02 Markov E=    -120.181322236359     t=     3844.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63793 E=    -119.380017796986     steps=  154 RMS= 0.55330E-02 Markov E=    -120.182550205055     t=     3844.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63794 E=    -119.801006980234     steps=   75 RMS= 0.76820E-02 Markov E=    -120.182550205055     t=     3844.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63795 E=    -120.172149379720     steps=   79 RMS= 0.74591E-02 Markov E=    -120.182550205055     t=     3844.8
guidesymopt> initial guidesym value for identity orientation=    -20.28463998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00889898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52124897     iterations=     7 aa      1.64435       -0.850822        0.330024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40642685     iterations=    14 aa     0.725822         1.91823       -0.612327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50433384     iterations=    14 aa      1.56392       -0.554249       -0.421706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46731786     iterations=     8 aa     0.108833       -0.420873         2.11055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59256993     iterations=    10 aa    -0.972685        -2.25618        0.410992E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54221556     iterations=    11 aa    -0.732237         1.46583        0.868074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54221556     iterations=    10 aa      1.70530       -0.871789         1.77868    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00889898     iterations=    18 aa     0.311809         1.02978        0.992552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50433384     iterations=     6 aa     -1.48744       -0.269735        0.391437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41424364     iterations=     7 aa     0.402558E-01    0.130607       -0.156359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37643900     iterations=     7 aa     0.336667        -1.04844        0.823272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38848735     iterations=    12 aa      2.71480        -1.10789       -0.489923E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45342380     iterations=    17 aa      2.03372        0.922532         2.02120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41424364     iterations=     9 aa     0.504280E-01    0.127473       -0.311563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84370590     iterations=    10 aa     -2.41680         1.31170        -1.07969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71622862     iterations=     9 aa    -0.545038         1.85521       -0.329342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60142772     iterations=    14 aa    -0.373332         1.42303        -1.71502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46731786     iterations=     5 aa      1.87545         2.05905        0.386317E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08223571     iterations=     9 aa    -0.989784       -0.152380        -1.05131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59256993     iterations=    10 aa     -2.77222        0.715566        -1.00743    
guidesymopt> BEST orientation guidesym value     -21.08223571     for aa    -0.9897839009       -0.1523796756        -1.051313914     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1721494     RMS=    0.7459082139E-02
guidesymcheck> mean and sd:         0.4585842637        0.3314527376 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.4669990255        1.4669990255       -3.1374540668
       1        1.6285425444        1.6285425444       -3.3933415849
guidesymcheck> suggest replacing atom        1 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63796 E=     -118.8992545419 steps=   51 RMS= 0.79059E-02                               t=     3844.9
guidesymcheck> suggest replacing atom        3 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63797 E=     -119.2139142455 steps=   34 RMS= 0.67787E-02                               t=     3844.9
guidesymcheck> mean and sd:         0.4672409052        0.3504940705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8017751688        1.8690267119       -2.9775150228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63798 E=    -118.992310167389     steps=  114 RMS= 0.78650E-02 Markov E=    -120.172149379720     t=     3844.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63799 E=    -119.902478227790     steps=   65 RMS= 0.72360E-02 Markov E=    -120.172149379720     t=     3845.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63800 E=    -118.843020147998     steps=   75 RMS= 0.75713E-02 Markov E=    -120.172149379720     t=     3845.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63801 E=    -119.255953213641     steps=   82 RMS= 0.77707E-02 Markov E=    -120.172149379720     t=     3845.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63802 E=    -119.466155307898     steps=   69 RMS= 0.54659E-02 Markov E=    -120.172149379720     t=     3845.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63803 E=    -120.182557848407     steps=   60 RMS= 0.73224E-02 Markov E=    -120.172149379720     t=     3845.1
guidesymopt> initial guidesym value for identity orientation=    -20.27401117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05835537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05835537     iterations=    18 aa     -2.24210        0.827674        -1.20910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90637724     iterations=     9 aa     0.228408E-01    -1.02978       -0.976122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64209483     iterations=    14 aa     -1.20238       -0.727288         1.42634    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52451484     iterations=    14 aa     0.227049         2.16144        -2.36439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55448420     iterations=     8 aa      1.78877       -0.389702        -2.32937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52304229     iterations=    10 aa      1.11447        -1.26592         1.25278    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10612364     iterations=     7 aa    -0.316875       -0.948753        0.988631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90637724     iterations=    23 aa     0.916435       -0.472373        0.986319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44583002     iterations=    13 aa      1.10833         1.24240        0.145134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29832808     iterations=    13 aa    -0.203106E-01   -0.742388         2.36383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73271035     iterations=    10 aa      1.06814       -0.688440        0.807700    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52451484     iterations=    20 aa    -0.665365        -2.45616        -2.28638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90637724     iterations=    32 aa     -1.59556         1.47501        0.309833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64209483     iterations=    19 aa     -1.26554       -0.450252         1.08950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52304229     iterations=     7 aa      1.69150        0.782680        -1.57296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52304229     iterations=     9 aa      1.41216        -1.07412         1.54190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90637724     iterations=    18 aa      1.21663        0.202244         2.12466    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10612364     iterations=     7 aa      2.01412        -1.77135        -1.37600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54004353     iterations=     7 aa      1.64658        -2.12792        0.828588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37419390     iterations=    13 aa      1.47942       -0.294451         2.54184    
guidesymopt> BEST orientation guidesym value     -21.10612364     for aa    -0.3168748461       -0.9487528656        0.9886305738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1825578     RMS=    0.7322390154E-02
guidesymcheck> mean and sd:         0.4635091754        0.3414159487 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.4911581575        1.4911581575       -3.1276552803
       1        1.6985013533        1.6985013533       -3.3500956329
guidesymcheck> suggest replacing atom        1 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63804 E=     -119.0209497582 steps=   73 RMS= 0.73121E-02                               t=     3845.2
guidesymcheck> suggest replacing atom        3 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63805 E=     -119.2660169260 steps=   39 RMS= 0.44846E-02                               t=     3845.2
guidesymcheck> mean and sd:         0.4698953708        0.3391359955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5653050218        1.5917582835       -3.0769097839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63806 E=    -119.027866191285     steps=  128 RMS= 0.72687E-02 Markov E=    -120.182557848407     t=     3845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63807 E=    -120.182285779697     steps=   48 RMS= 0.74999E-02 Markov E=    -120.182557848407     t=     3845.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63808 E=    -120.182258719831     steps=   77 RMS= 0.74502E-02 Markov E=    -120.182285779697     t=     3845.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63809 E=    -120.183162520356     steps=   58 RMS= 0.56676E-02 Markov E=    -120.182258719831     t=     3845.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63810 E=    -119.831474721133     steps=   75 RMS= 0.63434E-02 Markov E=    -120.183162520356     t=     3845.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63811 E=    -119.934295472242     steps=  158 RMS= 0.71325E-02 Markov E=    -120.183162520356     t=     3845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63812 E=    -120.183093579697     steps=   88 RMS= 0.79334E-02 Markov E=    -120.183162520356     t=     3845.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63813 E=    -119.084773471793     steps=   76 RMS= 0.72907E-02 Markov E=    -120.183093579697     t=     3845.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63814 E=    -119.927137236851     steps=   68 RMS= 0.75806E-02 Markov E=    -120.183093579697     t=     3845.7
guidesymopt> initial guidesym value for identity orientation=    -20.10142242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93274635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12062070     iterations=     7 aa     -1.48644         2.52709       -0.301576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93274635     iterations=     9 aa      1.29152        -2.25598         1.39246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36137503     iterations=    15 aa    -0.798628        -1.54777       -0.636492    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93274635     iterations=    15 aa     0.631990        0.781616        0.309366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84056896     iterations=    13 aa    -0.176704        -1.05628        -1.30055    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93274635     iterations=    20 aa    -0.777607        -2.05289        0.561636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79545067     iterations=    14 aa      2.32788       -0.140152        0.844727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35676731     iterations=     9 aa    -0.410773        0.272671        -2.71259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28231073     iterations=    21 aa     0.583573E-01    0.230332        -2.57953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79545067     iterations=    12 aa     -1.10061       -0.170240         1.81664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79545067     iterations=    22 aa     -1.45640        -2.16497        -1.30026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31416562     iterations=    16 aa     -3.18861       -0.416872       -0.862303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79545067     iterations=    11 aa     0.251035         1.07189        -1.75271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31416562     iterations=    13 aa      1.47994        -2.12402        0.956511E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36137503     iterations=     8 aa      1.80347       -0.917685         1.62042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84056896     iterations=    18 aa     -2.44925       -0.951410         1.39369    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79545067     iterations=    14 aa     -1.05815        -2.27789        -1.18622    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93274635     iterations=     9 aa      1.46865        -2.20490         1.43548    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48572569     iterations=     7 aa     0.329083         1.18682        0.441609    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61345412     iterations=    18 aa     0.893881       -0.394312        0.510664    
guidesymopt> BEST orientation guidesym value     -20.93274635     for aa      1.468650786        -2.204901822         1.435484032     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9271372     RMS=    0.7580550235E-02
guidesymcheck> mean and sd:         0.4413824973        0.2914551638 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3482125769        1.3482125769       -3.3246518267
guidesymcheck> mean and sd:         0.4426944688        0.2750426612 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63815 E=    -120.007343842204     steps=   77 RMS= 0.77078E-02 Markov E=    -119.927137236851     t=     3845.8
guidesymopt> initial guidesym value for identity orientation=    -20.02962366    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82817368    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07169491     iterations=     6 aa    -0.842252        0.428340         2.88111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64528136     iterations=     7 aa      1.24778        0.319351         2.21103    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82817368     iterations=     9 aa    -0.911175       -0.291628       -0.739274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41819891     iterations=     8 aa     -1.43038        0.651084       -0.391287    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82817368     iterations=    13 aa     0.208768        -1.09501         1.92004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64528136     iterations=    14 aa      1.24571        0.305426         2.19393    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82817368     iterations=     9 aa     -2.10765         1.98385         1.44927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00691328     iterations=     8 aa     0.692227E-01    -3.11365       -0.922852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65648257     iterations=     8 aa     -1.51932         1.57637        0.185818E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23142339     iterations=     9 aa      1.66889        -1.02180         1.57392    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07133072     iterations=    24 aa      1.12181       -0.190817        -1.55745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67037919     iterations=     9 aa     -1.07586         1.90298       -0.434661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82817368     iterations=    11 aa      2.30942       -0.915979        -1.10746    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07133072     iterations=    15 aa     -1.86534         1.93258        -1.48451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64528136     iterations=     9 aa     -2.31738        -1.44022         1.50092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68928436     iterations=    36 aa     -1.11667       -0.275650         1.99589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30224302     iterations=     8 aa     0.386176        -1.66195       -0.475298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23142339     iterations=     8 aa      1.54956        0.754280        -1.64704    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64528136     iterations=    12 aa     -2.11951        0.714138        0.755783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41485160     iterations=    11 aa      1.21012         1.38763         1.42322    
guidesymopt> BEST orientation guidesym value     -21.07133072     for aa     -1.865342481         1.932580854        -1.484511267     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0073438     RMS=    0.7707804375E-02
guidesymcheck> mean and sd:         0.4310449737        0.3463258674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6281994687        1.6281994687       -3.1941110725
guidesymcheck> mean and sd:         0.4218504577        0.3248180770 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63816 E=    -118.745165609824     steps=   79 RMS= 0.72316E-02 Markov E=    -120.007343842204     t=     3845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63817 E=    -119.139481295331     steps=   92 RMS= 0.68571E-02 Markov E=    -120.007343842204     t=     3845.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63818 E=    -119.299191373597     steps=   78 RMS= 0.68362E-02 Markov E=    -120.007343842204     t=     3846.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63819 E=    -119.996189274114     steps=   64 RMS= 0.57078E-02 Markov E=    -120.007343842204     t=     3846.0
guidesymopt> initial guidesym value for identity orientation=    -20.06789316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92564642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25362710     iterations=    10 aa     -1.02834       -0.805824        -1.76621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39786948     iterations=    10 aa     -1.50678        0.601152E-01    0.631685E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66800842     iterations=    10 aa      1.11780        0.351808         2.02901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11559537     iterations=     7 aa    -0.569918         2.34554         1.96618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73021162     iterations=    17 aa     0.529113         1.06155        -2.12238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01676657     iterations=     5 aa     0.853101         2.14097         1.26723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37553354     iterations=    10 aa      1.50756        0.656457        0.949498    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04360340     iterations=    20 aa      1.53686        -2.20001         1.47200    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04360340     iterations=    17 aa      1.08101        0.187979E-01    -1.22923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16869704     iterations=    17 aa    -0.184645        0.960624E-02    0.544527    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04360340     iterations=    17 aa     0.112602         1.10049         1.40663    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04360340     iterations=    10 aa    -0.387238         1.20252         2.12968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33350430     iterations=    14 aa     0.964162         2.65606        0.200769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66800842     iterations=     8 aa      1.08576        0.833209         2.62180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69944141     iterations=    12 aa     -2.07188        0.666504        0.421737    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04360340     iterations=    10 aa     -1.18998        -1.79627        0.341572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92564642     iterations=     9 aa     0.788835        -1.10160         2.66308    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04360340     iterations=    11 aa     -1.47432        -1.54880        0.136772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92564642     iterations=     9 aa      2.24706        -1.17873        -1.19441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26188089     iterations=    10 aa     0.387880        -1.66575        0.429140    
guidesymopt> BEST orientation guidesym value     -21.04360340     for aa    -0.3872375796         1.202518705         2.129678353     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9961893     RMS=    0.5707753476E-02
guidesymcheck> mean and sd:         0.4315682517        0.3218501314 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4342730972        0.3339000089 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6437285110        1.7187530609       -3.2124785164
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63820 E=    -120.007726131434     steps=   64 RMS= 0.66097E-02 Markov E=    -119.996189274114     t=     3846.1
guidesymopt> initial guidesym value for identity orientation=    -20.03890834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85033016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28108423     iterations=     7 aa     -1.67937        0.330678E-01     1.59699    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07928147     iterations=     8 aa     -1.10287         2.85488        -1.61369    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78611049     iterations=    17 aa     0.941291       -0.331886        0.622119    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42281711     iterations=     8 aa      1.97291         1.01582         1.49556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39760710     iterations=     7 aa    -0.775020         1.56956        -1.58455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39760710     iterations=    15 aa      1.21658        -1.25043        -1.06850    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07928147     iterations=    14 aa     0.796654        -2.34019         1.28419    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05608236     iterations=    10 aa      1.89949       -0.916630       -0.542278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14793180     iterations=    10 aa     0.209270        0.653914E-02   -0.986362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64706342     iterations=    21 aa     0.245844        -2.27658       -0.682126    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07928147     iterations=     9 aa     -1.91271       -0.953362       -0.280570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64706342     iterations=    10 aa      1.93028         2.14923         1.46083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39760710     iterations=    12 aa     -1.29619       -0.993811         1.17608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18570755     iterations=    12 aa      2.01310        0.458090        -1.00138    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64706342     iterations=     9 aa     0.603555         1.05580        -2.27160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64706342     iterations=    14 aa      1.10448        -1.91495       -0.234657    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07928147     iterations=     8 aa     0.181063        -2.33009         1.05873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25654322     iterations=    12 aa    -0.740695        -1.58605         2.20056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39760710     iterations=    12 aa     -1.34680        0.766690       -0.680391    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78611049     iterations=    10 aa     0.739821       -0.643550       -0.695936E-01
guidesymopt> BEST orientation guidesym value     -21.07928147     for aa     -1.912711608       -0.9533617153       -0.2805699862     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0077261     RMS=    0.6609665976E-02
guidesymcheck> mean and sd:         0.4353890394        0.3538360043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6016632823        1.6016632823       -3.1919719761
guidesymcheck> mean and sd:         0.4185315218        0.3195323559 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63821 E=    -119.751053578153     steps=  113 RMS= 0.65282E-02 Markov E=    -120.007726131434     t=     3846.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63822 E=    -119.249485763214     steps=  103 RMS= 0.78208E-02 Markov E=    -120.007726131434     t=     3846.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63823 E=    -119.242756201544     steps=   83 RMS= 0.68594E-02 Markov E=    -120.007726131434     t=     3846.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63824 E=    -120.006947883330     steps=   84 RMS= 0.78064E-02 Markov E=    -120.007726131434     t=     3846.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63825 E=    -119.495390897685     steps=   70 RMS= 0.79967E-02 Markov E=    -120.006947883330     t=     3846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63826 E=    -119.640356115681     steps=   56 RMS= 0.57258E-02 Markov E=    -120.006947883330     t=     3846.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63827 E=    -119.994174860798     steps=   51 RMS= 0.76661E-02 Markov E=    -120.006947883330     t=     3846.4
guidesymopt> initial guidesym value for identity orientation=    -20.04482865    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86145898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30588906     iterations=     7 aa     -1.28994         1.15588        -2.36965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83367277     iterations=    17 aa      1.84418         2.11507        -1.50511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42402671     iterations=    10 aa    -0.736663E-01    -2.20584         2.33791    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86145898     iterations=    14 aa      2.31727       -0.156360E-01   -0.771142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28161432     iterations=    16 aa     0.420012        -2.44247         2.22847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19067376     iterations=    11 aa     0.291704        -1.66994        0.342774    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06433359     iterations=     8 aa    -0.840619       -0.885488         1.60368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66081014     iterations=     7 aa     -1.16069        -2.27702        -1.22090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42402671     iterations=    11 aa     0.857606         1.79378         1.75306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35340813     iterations=     8 aa    -0.767958       -0.685956        -2.37714    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35340813     iterations=    16 aa      3.07863        0.471265        -1.23969    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06009040     iterations=     7 aa      1.11377       -0.616253        -2.14189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83367277     iterations=    16 aa      1.02391       -0.131353        0.995641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12789192     iterations=    11 aa    -0.602466E-01    0.175894        -1.73923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30116897     iterations=    11 aa    -0.381210         1.54321        -1.84433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83367277     iterations=    14 aa     0.677392       -0.720129       -0.264352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98467987     iterations=     6 aa     0.272113       -0.271010        0.179459E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83367277     iterations=    30 aa    -0.543038        -1.19485        -2.37129    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06009040     iterations=    11 aa     -2.09310         1.43628        -1.35079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00732274     iterations=     9 aa      1.73166       -0.732527        -1.84387    
guidesymopt> BEST orientation guidesym value     -21.06009040     for aa      1.113766550       -0.6162526603        -2.141892447     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9941749     RMS=    0.7666087524E-02
guidesymcheck> mean and sd:         0.4190694129        0.3174888670 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3738653162        1.3738653162       -3.4324079965
guidesymcheck> mean and sd:         0.4263998035        0.3424986932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6183986713        1.7514127192       -3.2129405690
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63828 E=    -118.911562572489     steps=   95 RMS= 0.68283E-02 Markov E=    -119.994174860798     t=     3846.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63829 E=    -119.996312220350     steps=   90 RMS= 0.49107E-02 Markov E=    -119.994174860798     t=     3846.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63830 E=    -119.652149802233     steps=  133 RMS= 0.66170E-02 Markov E=    -119.996312220350     t=     3846.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63831 E=    -119.194465593189     steps=   79 RMS= 0.62925E-02 Markov E=    -119.996312220350     t=     3846.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63832 E=    -118.096408373852     steps=  123 RMS= 0.66982E-02 Markov E=    -119.996312220350     t=     3846.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63833 E=    -118.799159462699     steps=  117 RMS= 0.65687E-02 Markov E=    -119.996312220350     t=     3846.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63834 E=    -118.669002549636     steps=  134 RMS= 0.53079E-02 Markov E=    -119.996312220350     t=     3846.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63835 E=    -119.391793087983     steps=   83 RMS= 0.74499E-02 Markov E=    -119.996312220350     t=     3847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63836 E=    -119.790926311313     steps=   90 RMS= 0.62672E-02 Markov E=    -119.996312220350     t=     3847.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63837 E=    -118.583453344807     steps=   99 RMS= 0.49099E-02 Markov E=    -119.996312220350     t=     3847.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63838 E=    -119.029986295804     steps=   75 RMS= 0.72559E-02 Markov E=    -119.996312220350     t=     3847.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63839 E=    -119.533482867398     steps=   83 RMS= 0.73244E-02 Markov E=    -119.996312220350     t=     3847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63840 E=    -119.680774883728     steps=   85 RMS= 0.79886E-02 Markov E=    -119.996312220350     t=     3847.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63841 E=    -120.007055410730     steps=   80 RMS= 0.66512E-02 Markov E=    -119.996312220350     t=     3847.3
guidesymopt> initial guidesym value for identity orientation=    -20.02322100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83583243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08364472     iterations=    11 aa    -0.100551E-01     1.14992         1.59222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12725839     iterations=     7 aa      1.73954        0.405179       -0.306554E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39744474     iterations=     7 aa     -1.46422       -0.498747        0.668253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78669926     iterations=    13 aa     0.855962         2.38252        -1.27533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22362782     iterations=    15 aa      2.90663       -0.457898       -0.391741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78669926     iterations=    14 aa     0.919222         1.16435         2.78474    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08364472     iterations=     8 aa    -0.203326        -2.25875        0.892049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02232490     iterations=    14 aa     -1.08837         1.65837         1.97293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22471180     iterations=    15 aa     -1.31895         1.27655        -1.15242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83583243     iterations=    11 aa     0.242278        -1.08268         1.96538    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39744474     iterations=    15 aa    -0.787567         1.55663        -1.57299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14996169     iterations=    13 aa     -2.92060       -0.922902       -0.148313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22471180     iterations=    10 aa      1.42121       -0.353192       -0.427705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26949055     iterations=     7 aa    -0.428438         1.58892        0.186268    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.08364472     iterations=     8 aa      1.11812       -0.109075        -1.43863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16146948     iterations=     8 aa     -1.60328       -0.717827        -1.63862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21704784     iterations=    10 aa    -0.456267         1.43709        0.613516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24510226     iterations=    10 aa     0.335844       -0.768676         1.59908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14185693     iterations=    10 aa     -1.01715        -2.80195        0.197425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63525427     iterations=     9 aa    -0.412502        0.860285       -0.539103    
guidesymopt> BEST orientation guidesym value     -21.08364472     for aa      1.118122134       -0.1090753392        -1.438633672     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0070554     RMS=    0.6651163101E-02
guidesymcheck> mean and sd:         0.4163014715        0.3198174707 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334192665        0.3587224746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6623601238        1.7647645440       -3.1947883330
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63842 E=    -120.008385485462     steps=  103 RMS= 0.67524E-02 Markov E=    -120.007055410730     t=     3847.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63843 E=    -120.032530432266     steps=   54 RMS= 0.72274E-02 Markov E=    -120.008385485462     t=     3847.4
guidesymopt> initial guidesym value for identity orientation=    -20.01461542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05702073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67140076     iterations=     7 aa     0.192155         1.05725        -1.63720    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05702073     iterations=     9 aa     -1.75780        -1.16657       -0.127858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03926737     iterations=     7 aa      1.22081        0.365478        -1.87260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67140076     iterations=    12 aa      1.13153        0.918616        -2.84741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16929398     iterations=    13 aa     -2.78438         1.07803       -0.244539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67057825     iterations=     8 aa    -0.579912        -1.18211        -2.38050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67140076     iterations=    12 aa    -0.384708        0.878808       -0.556630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67140076     iterations=     9 aa     0.683597        -2.12522       -0.447710    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.05702073     iterations=     8 aa     -2.22527        0.801797        -1.15948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67140076     iterations=    10 aa     0.359457         1.06650        -1.89618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23637600     iterations=    17 aa      1.87524        0.403771        -2.00186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67140076     iterations=    10 aa    -0.880727        -2.30611        -1.11313    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05702073     iterations=    17 aa     0.934756        -2.31507         1.35318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67057825     iterations=    14 aa      1.10282        0.309488         1.75758    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05702073     iterations=     9 aa     0.214686         1.09202         1.23617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67140076     iterations=    19 aa     0.850865        -2.04934       -0.357619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67140076     iterations=    10 aa      1.17443        -1.86144       -0.169563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28796499     iterations=    10 aa      1.12773         1.39618        -1.22700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23846335     iterations=    19 aa      1.00357        -1.25770        -1.46643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67057825     iterations=    15 aa     0.211295        -1.03795        -1.23079    
guidesymopt> BEST orientation guidesym value     -21.05702073     for aa     -1.757799625        -1.166571367       -0.1278581764     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0325304     RMS=    0.7227374843E-02
guidesymcheck> mean and sd:         0.4336561685        0.3508956485 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.5452391116        1.5452391116       -3.1542597118
      53        1.5461006350        1.5461006350       -3.8144785934
guidesymcheck> suggest replacing atom       53 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63844 E=     -118.0462791873 steps=   72 RMS= 0.68591E-02                               t=     3847.5
guidesymcheck> suggest replacing atom       18 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63845 E=     -119.4740176300 steps=   89 RMS= 0.57285E-02                               t=     3847.5
guidesymcheck> mean and sd:         0.4254939618        0.3238109232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4576512937        1.5336407428       -3.7414837519
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63846 E=    -119.072038546992     steps=  171 RMS= 0.65201E-02 Markov E=    -120.032530432266     t=     3847.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63847 E=    -119.687306213902     steps=   59 RMS= 0.49950E-02 Markov E=    -120.032530432266     t=     3847.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63848 E=    -119.982668122803     steps=   80 RMS= 0.58552E-02 Markov E=    -120.032530432266     t=     3847.7
guidesymopt> initial guidesym value for identity orientation=    -19.94627424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96529002    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40301473     iterations=    11 aa     0.843714         1.80972         1.71271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75459880     iterations=    19 aa     0.102991         2.33095       -0.830668    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96529002     iterations=    10 aa     -1.57916         2.35050        -1.58580    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96529002     iterations=    15 aa      1.14196       -0.529888        -2.02366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90547861     iterations=    16 aa     0.254859        -1.07582         1.96085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90547861     iterations=    17 aa    -0.267375         2.41478        0.975304    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08789959     iterations=    12 aa    -0.238012E-01    0.284929        -2.48247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40301473     iterations=    12 aa     0.726921        -1.82427        -1.64670    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64888155     iterations=     9 aa     -1.15003       -0.508103E-01     1.83417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20674995     iterations=    14 aa     -1.88748       -0.486278        -2.30864    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34657631     iterations=    11 aa    -0.246016        -1.08868       -0.517868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90547861     iterations=    15 aa    -0.764034       -0.514867       -0.261523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75459880     iterations=    18 aa     -2.29329        0.302283        0.773095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19677180     iterations=    12 aa    -0.127312       -0.336846        0.562506    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96529002     iterations=    12 aa     0.908228        -2.32279         1.33111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16250332     iterations=    10 aa    -0.117868        0.247110         2.45041    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96529002     iterations=     6 aa      1.20014        -2.27357         1.41547    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40301473     iterations=    13 aa     0.376178         2.16487         2.01681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28430549     iterations=    14 aa     -1.06503        -1.12454        -1.08004    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96529002     iterations=    13 aa     0.896782        0.508770       -0.330575    
guidesymopt> BEST orientation guidesym value     -20.96529002     for aa     -1.579157296         2.350498724        -1.585797298     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9826681     RMS=    0.5855222679E-02
guidesymcheck> mean and sd:         0.4421118497        0.3345734502 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.5816787625        1.5816787625       -3.1582064169
       6        1.5867096093        1.5867096093       -3.5075728820
guidesymcheck> suggest replacing atom        6 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63849 E=     -119.6937733112 steps=  120 RMS= 0.77163E-02                               t=     3847.8
guidesymcheck> suggest replacing atom       18 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63850 E=     -119.6942492013 steps=   55 RMS= 0.58748E-02                               t=     3847.9
guidesymcheck> mean and sd:         0.4313268189        0.3020115951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4968589567        1.5680808158       -3.2842769528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63851 E=    -119.430426107186     steps=   57 RMS= 0.50375E-02 Markov E=    -119.982668122803     t=     3847.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63852 E=    -119.364338841854     steps=  118 RMS= 0.61694E-02 Markov E=    -119.982668122803     t=     3848.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63853 E=    -119.592831116941     steps=  111 RMS= 0.73646E-02 Markov E=    -119.982668122803     t=     3848.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63854 E=    -119.982910975163     steps=   66 RMS= 0.69124E-02 Markov E=    -119.982668122803     t=     3848.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63855 E=    -120.001238345716     steps=  101 RMS= 0.76706E-02 Markov E=    -119.982910975163     t=     3848.1
guidesymopt> initial guidesym value for identity orientation=    -20.23194031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14761534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56492098     iterations=    11 aa     0.357508       -0.255007         3.12140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94572428     iterations=    12 aa     0.879958       -0.510500        0.303680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77977473     iterations=    15 aa     0.246786E-01     1.02194        -1.38278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52584407     iterations=     9 aa     -1.57136        0.130740        0.135738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92798956     iterations=    15 aa      1.02105         1.91491        0.430670    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56492098     iterations=    14 aa     0.942202         2.71254        0.115751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94572428     iterations=     8 aa     -2.09562        -1.42394         1.35004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59347785     iterations=     9 aa     -2.12455        0.170502E-01    -2.26354    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14761534     iterations=    10 aa      2.23202        -1.85936         1.62474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47208971     iterations=    10 aa     -1.19771         1.75556        0.695675    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59347785     iterations=    22 aa     0.732802        -1.38327        0.829899    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14761534     iterations=    12 aa      1.12548       -0.552550E-01    -1.32770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59347785     iterations=    12 aa     0.989478        -1.27324         1.09937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47208971     iterations=     6 aa      1.30236       -0.447602         2.12089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34226997     iterations=    13 aa      1.02871         1.68870        -1.11763    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59347785     iterations=    13 aa      1.56185       -0.868642         1.69458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56492098     iterations=     7 aa    -0.447462E-01   -0.286567        0.933724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77977473     iterations=     9 aa     0.362675         1.05895        -1.93211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77977473     iterations=    18 aa    -0.966715        0.224086         1.13655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47208971     iterations=     9 aa      1.13064         1.80598       -0.719154    
guidesymopt> BEST orientation guidesym value     -21.14761534     for aa     0.8213715751        0.6306469489       -0.5769181685E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0012383     RMS=    0.7670627451E-02
guidesymcheck> mean and sd:         0.4555671410        0.3703769773 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7167232816        1.7167232816       -3.1729064856
guidesymcheck> mean and sd:         0.4607241471        0.4156907691 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.3018525081        3.2346263864       -3.5851391447
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63856 E=    -119.814320659798     steps=  119 RMS= 0.69203E-02 Markov E=    -120.001238345716     t=     3848.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63857 E=    -118.757103047418     steps=  121 RMS= 0.68769E-02 Markov E=    -120.001238345716     t=     3848.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63858 E=    -119.984357202968     steps=   66 RMS= 0.73931E-02 Markov E=    -120.001238345716     t=     3848.3
guidesymopt> initial guidesym value for identity orientation=    -20.29095935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18931041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45279500     iterations=    11 aa     -1.75879       -0.647751E-01     1.60878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62631576     iterations=    12 aa      2.73412        0.985713       -0.219902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29493254     iterations=    15 aa     0.652384        0.626577        -1.56843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49872235     iterations=     6 aa     0.180356        0.487367E-01   -0.533363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66079855     iterations=    14 aa      1.54264       -0.900859         1.66535    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49872235     iterations=     8 aa    -0.872677E-01    -3.03304        0.237956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41553824     iterations=    10 aa      1.54505       -0.678688       -0.934004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99098577     iterations=    21 aa      1.10213        0.735273         2.28332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59657083     iterations=    15 aa      1.64338        0.448389        0.467376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.99098577     iterations=    16 aa     0.160310        -1.09243        -1.32446    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18931041     iterations=    10 aa      1.11549       -0.755657        -2.28194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87495637     iterations=    20 aa     -1.10325       -0.454581         2.26582    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18931041     iterations=    11 aa     -2.14390         1.21654        -1.30641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68438852     iterations=    15 aa     -1.59172       -0.798421        -2.77778    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31488617     iterations=    10 aa     0.776006        0.864949         2.08984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94636486     iterations=    12 aa      2.28499       -0.489331        -1.01798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45279500     iterations=     9 aa     -1.61083        0.351094         1.23861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59657083     iterations=    15 aa     -1.45943       -0.892907E-01    0.173555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87495637     iterations=    10 aa    -0.689579        0.620616        0.225235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59657083     iterations=    12 aa      1.23329         1.40706         1.30766    
guidesymopt> BEST orientation guidesym value     -21.18931041     for aa      1.128185644       -0.8696907500E-01    -1.387898581     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9843572     RMS=    0.7393076628E-02
guidesymcheck> mean and sd:         0.4468953045        0.3481380066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6666996989        1.6666996989       -3.1833798095
guidesymcheck> mean and sd:         0.4520598702        0.3860669505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.1509484702        3.0213651663       -3.5587647328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63859 E=    -119.990395721848     steps=   63 RMS= 0.79309E-02 Markov E=    -119.984357202968     t=     3848.4
guidesymopt> initial guidesym value for identity orientation=    -20.27955767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50606448    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17063267     iterations=    14 aa     -2.18340       -0.204180       -0.698615    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50423133     iterations=    20 aa     0.192445       -0.119840        -2.14699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53756950     iterations=    16 aa      1.09557       -0.663335         1.76645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74781833     iterations=     7 aa      1.52923        -1.08804       -0.521490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86059183     iterations=    17 aa     0.724926         1.00702        -2.40412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47335215     iterations=     5 aa     0.830057        -1.08925         1.39635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86059183     iterations=    13 aa     -2.43112        -1.59886        -1.44655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66269886     iterations=     8 aa     -2.32441       -0.733200         1.52134    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63122056     iterations=    14 aa     0.347175         2.87723        0.194079    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17063267     iterations=    19 aa    -0.288823         1.22257         1.98791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30785446     iterations=    15 aa    -0.626538        0.428482        -1.10392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64573341     iterations=    11 aa     -1.12389        -1.17781        -1.13895    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17063267     iterations=    13 aa     -2.18972         1.02297        -1.23721    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86059183     iterations=    13 aa      1.09912        -1.92959       -0.204223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64573341     iterations=    10 aa    -0.399602E-02     1.62848        0.657647E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63122056     iterations=    11 aa    -0.345686        0.202843        -2.91431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86059183     iterations=    10 aa      2.39927        0.831119E-01    0.943949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64573341     iterations=    15 aa      1.82588        0.703798        -1.69596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46970162     iterations=     8 aa     -1.60512        0.764032        0.547742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64573341     iterations=    25 aa      1.69990        0.849488        -1.57155    
guidesymopt> BEST orientation guidesym value     -21.17063267     for aa     -2.189722270         1.022969184        -1.237207734     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9903957     RMS=    0.7930933243E-02
guidesymcheck> mean and sd:         0.4549585272        0.3898246370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.1926861078        2.1926861078       -3.5601776307
guidesymcheck> mean and sd:         0.4501519447        0.3522317401 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7248264379        2.5906341142       -3.2035102565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63860 E=    -119.751883043920     steps=   62 RMS= 0.60795E-02 Markov E=    -119.990395721848     t=     3848.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63861 E=    -120.304966755547     steps=  104 RMS= 0.36306E-02 Markov E=    -119.990395721848     t=     3848.6
guidesymopt> initial guidesym value for identity orientation=    -20.36967274    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93244157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30778374     iterations=     8 aa     -1.05854       -0.743725        -1.75938    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13047911     iterations=    16 aa      1.11361       -0.391068E-03    -1.31653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.07918698     iterations=     5 aa      2.22119        0.541946E-01   -0.871429    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93244157     iterations=    17 aa      2.24734         1.88030        -1.56625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65769455     iterations=     9 aa     -1.02615        -2.27330        -1.59715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71967932     iterations=    15 aa      1.17279       -0.306094         3.10755    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13047911     iterations=    13 aa      1.13386       -0.102269        -1.47571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95781892     iterations=    10 aa     -1.22134        -2.26350        -1.24953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95781892     iterations=     7 aa    -0.698535        0.636868        0.129028    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13047911     iterations=     9 aa     -2.19475       -0.229084       -0.724732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41630832     iterations=    15 aa     -2.28154        0.188191        -1.84621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61099649     iterations=     9 aa     -1.25909       -0.133460        0.630300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83109485     iterations=    17 aa    -0.547852         1.89709       -0.325017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40574407     iterations=    11 aa      1.13189       -0.704865       -0.426914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83109485     iterations=    12 aa     0.472567        -1.08524       -0.208744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68109789     iterations=    15 aa     0.800516       -0.125917         1.20540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68109789     iterations=     8 aa     0.886102        0.398787         2.28276    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67175352     iterations=    10 aa     -1.89430       -0.451021        -1.95697    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70133674     iterations=    25 aa      1.55213         2.47562        0.218452E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13047911     iterations=    19 aa    -0.635456         1.20672         2.35302    
guidesymopt> BEST orientation guidesym value     -21.13047911     for aa    -0.6354556751         1.206721242         2.353018527     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3049668     RMS=    0.3630633998E-02
guidesymcheck> mean and sd:         0.4658414970        0.3697661224 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4643826852        0.3729566849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63862 E=    -119.539910102158     steps=   80 RMS= 0.79882E-02 Markov E=    -120.304966755547     t=     3848.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63863 E=    -119.099564015876     steps=  112 RMS= 0.64863E-02 Markov E=    -120.304966755547     t=     3848.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63864 E=    -119.568406033443     steps=   75 RMS= 0.71927E-02 Markov E=    -120.304966755547     t=     3848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63865 E=    -119.796442722225     steps=   53 RMS= 0.53544E-02 Markov E=    -120.304966755547     t=     3848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63866 E=    -119.311020784231     steps=   75 RMS= 0.73548E-02 Markov E=    -120.304966755547     t=     3848.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63867 E=    -120.049665767442     steps=  136 RMS= 0.51556E-02 Markov E=    -120.304966755547     t=     3848.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63868 E=    -118.740795258892     steps=  158 RMS= 0.67277E-02 Markov E=    -120.304966755547     t=     3849.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63869 E=    -118.921819957332     steps=   71 RMS= 0.67494E-02 Markov E=    -120.304966755547     t=     3849.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63870 E=    -120.532378525870     steps=  114 RMS= 0.75950E-02 Markov E=    -120.304966755547     t=     3849.1
guidesymopt> initial guidesym value for identity orientation=    -20.40339092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63801631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03766738     iterations=    18 aa     0.793125       -0.595490        0.320076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88169188     iterations=     7 aa      1.15358        -1.92797       -0.174172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68041626     iterations=    13 aa     0.945455        -1.77834        -1.04803    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03766738     iterations=    12 aa     0.760051         2.30444        -1.14562    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09553297     iterations=    22 aa     -1.89225         1.93450         1.63817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74173854     iterations=    12 aa     -1.25529       -0.414234         1.79713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03766738     iterations=    14 aa     -2.19350        0.457953        0.693235    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16164943     iterations=     7 aa      1.06942       -0.885240        -2.61608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89479459     iterations=    11 aa     -1.44128        -2.36050        -1.25352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49327581     iterations=    10 aa     0.508727        -1.39640        -1.60523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62670682     iterations=    11 aa    -0.281517        0.719876E-02    -1.72985    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16164943     iterations=    12 aa      1.11905       -0.500058        -2.16209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42199204     iterations=    11 aa      1.56444       -0.581254E-01   -0.401851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73820803     iterations=    19 aa     0.122774        0.441024        0.130698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07305719     iterations=     7 aa     0.659990       -0.919500        0.194497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88169188     iterations=     9 aa      2.24898       -0.591522        0.647105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68041626     iterations=     9 aa     0.897694        -1.81594        -1.08502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66240363     iterations=    13 aa     0.725661        -3.25121        0.335251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07305719     iterations=    14 aa     -2.25575        -1.54894         1.72753    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88169188     iterations=    14 aa     -1.00211        0.499285E-01     1.51855    
guidesymopt> BEST orientation guidesym value     -21.16164943     for aa      1.119052590       -0.5000579380        -2.162085182     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5323785     RMS=    0.7595046784E-02
guidesymcheck> mean and sd:         0.4885936087        0.3992615895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8566960634        1.8566960634       -3.4017497102
guidesymcheck> mean and sd:         0.4496773525        0.3453792063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5504008575        2.9058896901       -3.8246915333
      55        1.8851789468        3.2828387954       -3.5216656442
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63871 E=     -120.4928534438 steps=  106 RMS= 0.75543E-02                               t=     3849.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63872 E=     -119.5303852658 steps=  109 RMS= 0.72094E-02                               t=     3849.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63873 E=    -119.385359959089     steps=   86 RMS= 0.60889E-02 Markov E=    -120.532378525870     t=     3849.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63874 E=    -119.848305674791     steps=  164 RMS= 0.73009E-02 Markov E=    -120.532378525870     t=     3849.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63875 E=    -120.359383090131     steps=  130 RMS= 0.73024E-02 Markov E=    -120.532378525870     t=     3849.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63876 E=    -119.771106033746     steps=   70 RMS= 0.77147E-02 Markov E=    -120.532378525870     t=     3849.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63877 E=    -119.451727147819     steps=  112 RMS= 0.77785E-02 Markov E=    -120.532378525870     t=     3849.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63878 E=    -120.184036720386     steps=   90 RMS= 0.74565E-02 Markov E=    -120.532378525870     t=     3849.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63879 E=    -120.090305529955     steps=   98 RMS= 0.63476E-02 Markov E=    -120.532378525870     t=     3849.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63880 E=    -120.245649087107     steps=  158 RMS= 0.71053E-02 Markov E=    -120.532378525870     t=     3849.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63881 E=    -119.629819147646     steps=   90 RMS= 0.63477E-02 Markov E=    -120.532378525870     t=     3849.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63882 E=    -119.883433397805     steps=  143 RMS= 0.63718E-02 Markov E=    -120.532378525870     t=     3850.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63883 E=    -119.575634602688     steps=   96 RMS= 0.72815E-02 Markov E=    -120.532378525870     t=     3850.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63884 E=    -119.766986089968     steps=   95 RMS= 0.66689E-02 Markov E=    -120.532378525870     t=     3850.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63885 E=    -120.566022004714     steps=  114 RMS= 0.66830E-02 Markov E=    -120.532378525870     t=     3850.1
guidesymopt> initial guidesym value for identity orientation=    -20.45744737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21284099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84559829     iterations=     6 aa     -1.82285        -1.72416         1.90150    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71562415     iterations=    12 aa    -0.739286         1.57956        -1.52318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68603551     iterations=    18 aa      1.83481        -1.23729         1.57321    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31546094     iterations=    16 aa     -3.17079        0.711857         1.58738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69938742     iterations=    12 aa      2.04076        0.668220        -1.28236    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31546094     iterations=    12 aa     0.442064         2.14131        0.607509    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02469553     iterations=    13 aa    -0.946068E-01    -1.11506        -1.09050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51316319     iterations=     9 aa     -1.37019        -1.33185        0.950057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69938742     iterations=    13 aa     0.498612         1.83877       -0.958759E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70390981     iterations=    11 aa     -2.11375         1.15547        0.782731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68536853     iterations=     9 aa      1.33073        0.452638         1.23260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08018620     iterations=    17 aa     0.788054       -0.634568        0.231276    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31546094     iterations=    12 aa     -1.15780        0.749647E-01    -1.64264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77191902     iterations=    11 aa     -2.60364        -1.52786        0.253538    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77191902     iterations=     8 aa     -1.17335         2.74277       -0.198283    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31546094     iterations=    12 aa     -1.00184         2.22618         1.24184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59972762     iterations=    14 aa     0.684281        -1.91849        -1.31723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58159875     iterations=    13 aa     0.813308         1.43606        0.558178    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.31546094     iterations=    19 aa      1.20227       -0.994244         2.79500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55516122     iterations=    14 aa      2.13856         1.93388        0.518559    
guidesymopt> BEST orientation guidesym value     -21.31546094     for aa     0.4420644770         2.141305766        0.6075085699     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5660220     RMS=    0.6683037044E-02
guidesymcheck> mean and sd:         0.4341283020        0.3318098333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7992437825        1.7992437825       -3.6859056177
guidesymcheck> mean and sd:         0.4285719651        0.2968742031 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63886 E=    -120.577437936221     steps=   64 RMS= 0.50622E-02 Markov E=    -120.566022004714     t=     3850.2
guidesymopt> initial guidesym value for identity orientation=    -20.55620426    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24845712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13634017     iterations=    27 aa      2.42936        0.576576        0.939561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79413104     iterations=     9 aa     0.132813        0.194216         2.74311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79413104     iterations=    18 aa      3.09628        -1.16816       -0.122865E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79413104     iterations=    21 aa     0.132197E-02   -0.212297        -2.31268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61852224     iterations=     9 aa    -0.188477        -1.64622         1.26635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13634017     iterations=    21 aa    -0.910610        0.857676E-01     1.20189    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19832306     iterations=    10 aa      1.14736        0.312592         1.89569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13634017     iterations=    10 aa     -2.55483        -1.68743        -1.35337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79860416     iterations=    18 aa    -0.913650         1.74434       -0.957178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79413104     iterations=     9 aa      2.84316         1.55012       -0.214142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79860416     iterations=    14 aa     0.429784         2.29677        -1.72130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77119426     iterations=    12 aa     -1.17560        0.355118        0.559263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64913707     iterations=     9 aa      1.92909         2.20348        0.567946    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24845712     iterations=    12 aa     0.389774        0.891514        0.773071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54966181     iterations=    14 aa    -0.130266        -2.33569        0.415087E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24845712     iterations=    11 aa     0.518996        0.803348        0.475796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79413104     iterations=    12 aa     -1.97921        -2.36420        0.248468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57572431     iterations=     9 aa     -1.69436        0.759731       -0.735391    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24845712     iterations=     9 aa     0.894428E-01    -2.36778        0.926560    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.39137930     iterations=     8 aa      2.32707       -0.613808        -1.21747    
guidesymopt> BEST orientation guidesym value     -21.39137930     for aa      2.327072322       -0.6138083183        -1.217469415     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5774379     RMS=    0.5062161683E-02
guidesymcheck> mean and sd:         0.4221778853        0.3233699337 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7783590300        1.7783590300       -3.6587741934
guidesymcheck> mean and sd:         0.4227118222        0.2996518849 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63887 E=    -120.577559805858     steps=   67 RMS= 0.40981E-02 Markov E=    -120.577437936221     t=     3850.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63888 E=    -119.570311985871     steps=   85 RMS= 0.61404E-02 Markov E=    -120.577559805858     t=     3850.3
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63889 E=    -119.595285927194     steps=   86 RMS= 0.77421E-02 Markov E=    -120.577559805858     t=     3850.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63890 E=    -119.431572741417     steps=   84 RMS= 0.79643E-02 Markov E=    -120.577559805858     t=     3850.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63891 E=    -119.479386872527     steps=   79 RMS= 0.70658E-02 Markov E=    -120.577559805858     t=     3850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63892 E=    -120.575707332408     steps=   58 RMS= 0.77582E-02 Markov E=    -120.577559805858     t=     3850.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63893 E=    -118.991490606932     steps=   99 RMS= 0.64020E-02 Markov E=    -120.575707332408     t=     3850.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63894 E=    -119.457944704286     steps=  120 RMS= 0.52861E-02 Markov E=    -120.575707332408     t=     3850.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63895 E=    -118.732192045765     steps=  100 RMS= 0.79092E-02 Markov E=    -120.575707332408     t=     3850.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63896 E=    -119.994587660517     steps=  104 RMS= 0.67342E-02 Markov E=    -120.575707332408     t=     3850.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63897 E=    -119.654420811086     steps=   85 RMS= 0.65407E-02 Markov E=    -120.575707332408     t=     3850.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63898 E=    -119.030390832795     steps=  106 RMS= 0.76614E-02 Markov E=    -120.575707332408     t=     3850.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63899 E=    -120.142461189552     steps=   96 RMS= 0.69954E-02 Markov E=    -120.575707332408     t=     3851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63900 E=    -119.788019950914     steps=   56 RMS= 0.76035E-02 Markov E=    -120.575707332408     t=     3851.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63901 E=    -119.600435722585     steps=  133 RMS= 0.73904E-02 Markov E=    -120.575707332408     t=     3851.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63902 E=    -119.576247719818     steps=  132 RMS= 0.47405E-02 Markov E=    -120.575707332408     t=     3851.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63903 E=    -120.054897703285     steps=   50 RMS= 0.69174E-02 Markov E=    -120.575707332408     t=     3851.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63904 E=    -120.449580178275     steps=   83 RMS= 0.77057E-02 Markov E=    -120.575707332408     t=     3851.2
guidesymopt> initial guidesym value for identity orientation=    -20.30157780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85893075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74420717     iterations=     8 aa     -1.49295         1.51746        0.338336    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93500624     iterations=    11 aa      1.86408        -1.31322        0.195623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74420717     iterations=    14 aa    -0.627442E-01     2.15891       -0.547851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85893075     iterations=    10 aa     -2.22093         1.11603        -1.17130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60575336     iterations=    11 aa      1.62759        0.184757E-01     1.73793    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93500624     iterations=    23 aa    -0.933797        0.979713E-01     1.29587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26402009     iterations=     7 aa     -1.35632        -1.94480       -0.527589    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93531175     iterations=    11 aa     -1.92780         1.04129        0.328365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.24624085     iterations=    14 aa    -0.910141         1.65941        -3.17563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61425341     iterations=     9 aa     0.492734        -1.20790       -0.560612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87138225     iterations=    10 aa    -0.425436E-01     2.25294         1.20870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93500624     iterations=    15 aa    -0.704582        0.515251        0.314987    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24624085     iterations=    13 aa      1.07203         1.83246        0.261438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42813737     iterations=    12 aa     0.473261E-02   -0.189548         1.51598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38994384     iterations=    16 aa     -1.06286         1.32347        -1.16998    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24624085     iterations=    11 aa    -0.875199E-01     2.25572        0.904892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41018581     iterations=     8 aa     0.756292       -0.475493         1.47187    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24624085     iterations=    17 aa     -1.15405        0.364033E-01    -1.53826    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93500624     iterations=    12 aa     0.930104        -2.10393       -0.370937    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24624085     iterations=    16 aa      2.30593       -0.279563        -1.06312    
guidesymopt> BEST orientation guidesym value     -21.24624085     for aa    -0.9101412339         1.659407436        -3.175634565     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4495802     RMS=    0.7705690509E-02
guidesymcheck> mean and sd:         0.3918950813        0.3237984532 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      24        1.4476600508        1.4476600508       -3.4985574041
       6        1.4826246181        1.4826246181       -3.7785244453
guidesymcheck> suggest replacing atom        6 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63905 E=     -119.1484999425 steps=   60 RMS= 0.78175E-02                               t=     3851.3
guidesymcheck> suggest replacing atom       24 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63906 E=     -120.5730008300 steps=   79 RMS= 0.74278E-02                               t=     3851.3
guidesymcheck> mean and sd:         0.4006966877        0.3347308134 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7690273429        2.2973074206       -3.6851430086
guidesymcheck> new minimum improves the energy from     -120.4495802     to     -120.5730008    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63907 E=    -120.573778319777     steps=   61 RMS= 0.68304E-02 Markov E=    -120.573000830023     t=     3851.4
guidesymopt> initial guidesym value for identity orientation=    -20.16075762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58905496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24757069     iterations=    16 aa      1.07430         1.20234        0.372716    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91761801     iterations=    12 aa     0.834614        0.974615        -2.74089    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07781625     iterations=     6 aa     0.876425        -2.51707       -0.954653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82887725     iterations=    10 aa     -1.47399        -1.50443        0.495494E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04323663     iterations=     8 aa    -0.119087         2.27382        0.862814    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82887725     iterations=    12 aa      1.12469        -1.02272        -2.66688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58905496     iterations=     9 aa    -0.303106         1.83470       -0.555813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51910500     iterations=     9 aa     -1.51189        0.914723         1.69659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21409540     iterations=    10 aa    -0.528212        -1.74825        -2.41662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38252008     iterations=    20 aa     -1.43728       -0.804222        0.836324    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52347634     iterations=     7 aa     -1.19333         1.05505         1.93389    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04323663     iterations=     9 aa     -1.11104         2.21120         1.25076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72521201     iterations=     7 aa     0.453435        0.893466         1.03139    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24892162     iterations=    11 aa    -0.908083E-01    0.215111        0.521767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91761801     iterations=    34 aa     -1.58185        -2.22968        -1.26198    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04323663     iterations=    12 aa     -1.13858        0.543591E-01    -1.63953    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82887725     iterations=     9 aa    -0.208032         1.17731         1.71265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91761801     iterations=    16 aa    -0.928010        -2.40674        -1.10823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40529487     iterations=     9 aa    -0.443798        0.464067       -0.453001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91220601     iterations=     8 aa    -0.761456        -1.18887        -2.43411    
guidesymopt> BEST orientation guidesym value     -21.04323663     for aa     -1.138578524        0.5435911668E-01    -1.639527032     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5737783     RMS=    0.6830398769E-02
guidesymcheck> mean and sd:         0.4254586279        0.3454568379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.8793865472        1.8793865472       -3.2140089083
guidesymcheck> mean and sd:         0.4217347644        0.3519747033 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5904240934        2.1012036639       -3.0413146199
      20        1.7936350175        2.3376619888       -3.6010661177
guidesymcheck> suggest replacing atom       20 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63908 E=     -119.5591156503 steps=   50 RMS= 0.76044E-02                               t=     3851.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63909 E=     -120.2991516896 steps=  145 RMS= 0.68893E-02                               t=     3851.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63910 E=    -120.253773723782     steps=   64 RMS= 0.51452E-02 Markov E=    -120.573778319777     t=     3851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63911 E=    -119.803634672885     steps=  110 RMS= 0.67706E-02 Markov E=    -120.573778319777     t=     3851.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63912 E=    -119.763206096908     steps=   82 RMS= 0.75334E-02 Markov E=    -120.573778319777     t=     3851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63913 E=    -119.444389507865     steps=   71 RMS= 0.61959E-02 Markov E=    -120.573778319777     t=     3851.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63914 E=    -120.470376409202     steps=   81 RMS= 0.61053E-02 Markov E=    -120.573778319777     t=     3851.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63915 E=    -120.575168293817     steps=   64 RMS= 0.75239E-02 Markov E=    -120.573778319777     t=     3851.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63916 E=    -120.680898018962     steps=  102 RMS= 0.73645E-02 Markov E=    -120.575168293817     t=     3851.8
guidesymopt> initial guidesym value for identity orientation=    -20.07667074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70677010    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23846859     iterations=    15 aa    -0.215739        0.178690       -0.418940    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90043447     iterations=    18 aa     0.105498        -1.12890         1.51383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79736604     iterations=    11 aa    -0.979025        -2.39012        -1.13224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58248520     iterations=    25 aa     0.102699E-01    -2.43257         1.07554    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58248520     iterations=    12 aa     -1.64087         2.15915        -1.39604    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90043447     iterations=    20 aa    -0.379789         2.28960         1.01789    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18823375     iterations=     9 aa     0.721496E-01   -0.508391         1.15661    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90043447     iterations=    18 aa      2.32915       -0.588328        -1.17496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70677010     iterations=    11 aa     0.437400       -0.916329       -0.601361    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90043447     iterations=     8 aa      2.32277       -0.295595        -1.06208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25664309     iterations=     9 aa      1.30158       -0.492957         1.62599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79736604     iterations=    12 aa      2.30656         1.27828         1.19387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96888032     iterations=     5 aa      1.52232        0.613209E-01   -0.414843    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90043447     iterations=    19 aa    -0.119256        -3.65988        -1.32977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79736604     iterations=    21 aa      2.10767       -0.892825        0.393204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18823375     iterations=     8 aa    -0.625888        0.692278E-01    -2.40237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58248520     iterations=    22 aa     -1.10331        -1.95527        0.563834    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90043447     iterations=    10 aa      1.40991         1.59177        0.224851E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21390093     iterations=     7 aa     0.632419         2.63700        0.570252    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90043447     iterations=    15 aa     0.886448        -1.10016         2.51191    
guidesymopt> BEST orientation guidesym value     -20.90043447     for aa     0.8864480259        -1.100162337         2.511907034     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6808980     RMS=    0.7364463170E-02
guidesymcheck> mean and sd:         0.4317320137        0.2988455654 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4662550642        0.4084201962 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.8368719320        2.4930241265       -3.8253359568
      20        2.1496795790        2.6438501400       -3.5975888553
guidesymcheck> suggest replacing atom       20 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63917 E=     -119.5694473169 steps=  110 RMS= 0.74108E-02                               t=     3851.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63918 E=     -118.9064812825 steps=   53 RMS= 0.62334E-02                               t=     3852.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63919 E=    -120.462317105009     steps=   92 RMS= 0.71727E-02 Markov E=    -120.680898018962     t=     3852.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63920 E=    -120.681676376190     steps=  112 RMS= 0.65119E-02 Markov E=    -120.680898018962     t=     3852.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63921 E=    -119.481926357469     steps=  113 RMS= 0.44260E-02 Markov E=    -120.681676376190     t=     3852.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63922 E=    -120.324553233041     steps=  100 RMS= 0.78335E-02 Markov E=    -120.681676376190     t=     3852.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63923 E=    -120.555123604662     steps=  134 RMS= 0.69051E-02 Markov E=    -120.681676376190     t=     3852.3
guidesymopt> initial guidesym value for identity orientation=    -19.91597378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65802474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55958954     iterations=    11 aa     -1.16955        0.358348        -2.08748    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23998979     iterations=    13 aa     0.913382         1.30824       -0.983968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55958954     iterations=    10 aa      1.27434         1.74112        0.903102E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54766242     iterations=    12 aa     0.650963        0.963180        -2.25585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07436015     iterations=    17 aa      2.15395        -2.02569        0.191469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55958954     iterations=    19 aa     -1.13737        0.121487        -1.75444    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65802474     iterations=     9 aa     0.749510       -0.780932        0.480774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33912440     iterations=    11 aa     -1.99914         1.33011        -1.07276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54766242     iterations=    16 aa    -0.845586        0.408612        0.893695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95358228     iterations=    11 aa     0.587254E-01   -0.129421       -0.667132E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56836015     iterations=     8 aa     -1.05647         1.83287       -0.284693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55958954     iterations=    26 aa      1.53719         1.51435       -0.960470E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50893991     iterations=    12 aa    -0.566123        0.670670       -0.234641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56836015     iterations=     7 aa     -2.24435        -1.08001         1.35560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50893991     iterations=     8 aa    -0.547820        0.687087       -0.286935    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41530046     iterations=     9 aa    -0.225897         1.43866         1.90746    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56836015     iterations=    14 aa    -0.253820         2.18465       -0.755913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54766242     iterations=    16 aa    -0.732407        0.551881        0.531171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55958954     iterations=    21 aa     -1.02321         1.34513        -3.07875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95358228     iterations=    13 aa     -3.07015        0.475624E-01    0.194341    
guidesymopt> BEST orientation guidesym value     -20.65802474     for aa     0.7495096176       -0.7809317010        0.4807738623     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5551236     RMS=    0.6905135727E-02
guidesymcheck> mean and sd:         0.4698087838        0.3823926371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7756056977        1.7756056977       -3.3457939592
guidesymcheck> mean and sd:         0.4761178460        0.4184256073 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.9641580366        2.1893693835       -3.5595482085
      55        2.0749279140        3.0417485494       -2.8739921249
guidesymcheck> suggest replacing atom       55 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63924 E=     -120.2631820676 steps=   42 RMS= 0.66905E-02                               t=     3852.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63925 E=     -119.4092265275 steps=   55 RMS= 0.70359E-02                               t=     3852.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63926 E=    -119.053303033413     steps=   97 RMS= 0.66125E-02 Markov E=    -120.555123604662     t=     3852.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63927 E=    -119.546035883166     steps=  125 RMS= 0.72369E-02 Markov E=    -120.555123604662     t=     3852.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63928 E=    -120.599468151844     steps=   65 RMS= 0.76287E-02 Markov E=    -120.555123604662     t=     3852.6
guidesymopt> initial guidesym value for identity orientation=    -19.99599855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69142920    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36040096     iterations=     7 aa    -0.680383        0.957642        -2.27515    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69142920     iterations=    17 aa    -0.804216       -0.976778        -2.12758    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69142920     iterations=    11 aa      2.56745         1.15800        -1.54934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35912438     iterations=    12 aa     0.148342        -1.41877         2.08333    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69142920     iterations=    12 aa     -2.37532        0.130244         1.11603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50349878     iterations=    19 aa      1.15528       -0.693234        -2.23727    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08692969     iterations=     6 aa     0.998827         1.04769        0.126804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19783942     iterations=    12 aa    -0.671851        -2.81756       -0.178017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17163971     iterations=    12 aa     -1.80066        -2.58766       -0.644526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17672077     iterations=     8 aa      1.64274        0.269239        0.562046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88514470     iterations=    10 aa      2.18050        -1.57063         1.05153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50349878     iterations=    24 aa     -2.25547        0.388836        -1.02458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43772929     iterations=    11 aa     0.990515       -0.830283E-01   -0.994560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10080556     iterations=     7 aa     -1.72259        -1.06663        -2.46131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16310396     iterations=    12 aa     0.587697        -1.92489        -1.76584    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58917722     iterations=    10 aa     -2.26893       -0.711690         1.23620    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50349878     iterations=    15 aa     -1.31606        -1.64422        0.207220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58917722     iterations=    16 aa     0.877460E-01    -1.13611        -1.25521    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69142920     iterations=    26 aa     0.178188        -1.00927       -0.592360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00464846     iterations=     8 aa     0.235228       -0.969190E-01   -0.905599    
guidesymopt> BEST orientation guidesym value     -20.69142920     for aa     -2.375324190        0.1302441125         1.116029434     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5994682     RMS=    0.7628670055E-02
guidesymcheck> mean and sd:         0.4816813467        0.4089146072 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.8241096879        1.8241096879       -3.4541493466
      55        2.5294891830        2.5294891830       -2.8021254381
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63929 E=     -120.3256259191 steps=   73 RMS= 0.77407E-02                               t=     3852.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63930 E=     -120.6001429803 steps=   41 RMS= 0.57539E-02                               t=     3852.7
guidesymcheck> mean and sd:         0.4958909023        0.4165525422 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.8241096879        2.4358342503       -3.7229216490
      58        2.3439961480        2.6151621590       -3.2652536002
guidesymcheck> suggest replacing atom       58 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63931 E=     -120.5988157429 steps=   42 RMS= 0.74520E-02                               t=     3852.7
guidesymcheck> suggest replacing atom        3 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63932 E=     -119.8820454507 steps=  100 RMS= 0.63486E-02                               t=     3852.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63933 E=    -119.448965921528     steps=  116 RMS= 0.69641E-02 Markov E=    -120.599468151844     t=     3852.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63934 E=    -119.480206681905     steps=   89 RMS= 0.66818E-02 Markov E=    -120.599468151844     t=     3852.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63935 E=    -119.948571305971     steps=   73 RMS= 0.70930E-02 Markov E=    -120.599468151844     t=     3852.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63936 E=    -120.140422671064     steps=  113 RMS= 0.61337E-02 Markov E=    -120.599468151844     t=     3853.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63937 E=    -120.367089216487     steps=  109 RMS= 0.67288E-02 Markov E=    -120.599468151844     t=     3853.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63938 E=    -120.612972605573     steps=   62 RMS= 0.64080E-02 Markov E=    -120.599468151844     t=     3853.0
guidesymopt> initial guidesym value for identity orientation=    -19.97019269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59479295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12634705     iterations=    15 aa     0.349763       -0.232052         2.03686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05123919     iterations=     8 aa     0.684291       -0.365207         1.67544    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59479295     iterations=     9 aa     0.831046        0.584598       -0.189878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10282721     iterations=     9 aa     -1.89392        0.112590         1.38131    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10777032     iterations=     8 aa    -0.495183         1.64165        -1.88411    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09646693     iterations=    11 aa     0.755390        -2.94521        0.378013E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.59479295     iterations=    27 aa    -0.194042         1.17979         1.82982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37082650     iterations=    25 aa    -0.955080       -0.467754E-01     1.24982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37082650     iterations=    10 aa      1.23981        -1.91685       -0.396552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34727181     iterations=     7 aa      1.61063        0.776587        -1.74421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36243150     iterations=    11 aa    -0.941339         1.23601         1.63808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23979917     iterations=    10 aa     0.766582         2.31616        0.959241    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10282721     iterations=     8 aa      1.78263        0.487757         1.97875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95230171     iterations=    18 aa     0.310665       -0.605279       -0.534468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10282721     iterations=     8 aa     -1.44341        -1.29588        -2.13747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11617610     iterations=    11 aa      1.32819         1.13092         1.66643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36243150     iterations=     9 aa     -1.85677       -0.690377        -1.20570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56515415     iterations=     8 aa     0.472058        0.996549        -1.91765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36243150     iterations=    13 aa     0.590830         1.20847       -0.190426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56515415     iterations=     8 aa    -0.360876        0.856987       -0.381179    
guidesymopt> BEST orientation guidesym value     -20.59479295     for aa      1.651583962        -2.133136154         1.496523880     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6129726     RMS=    0.6407994984E-02
guidesymcheck> mean and sd:         0.4701619534        0.3159645053 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7974129133        1.7974129133       -3.5320195258
guidesymcheck> mean and sd:         0.5141432983        0.3962624972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.2245483029        3.2501908071       -3.7359937914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63939 E=    -119.038480982177     steps=  176 RMS= 0.50171E-02 Markov E=    -120.612972605573     t=     3853.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63940 E=    -120.368361659168     steps=   93 RMS= 0.54508E-02 Markov E=    -120.612972605573     t=     3853.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63941 E=    -120.624637154911     steps=   63 RMS= 0.78233E-02 Markov E=    -120.612972605573     t=     3853.3
guidesymopt> initial guidesym value for identity orientation=    -19.93333115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93164352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91555380     iterations=    16 aa      1.12373        0.809484         1.09661    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62894638     iterations=    13 aa     0.292705        -2.25368       -0.492229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03124344     iterations=    17 aa     -1.39368        0.212848       -0.101789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03124344     iterations=    10 aa    -0.944440        -1.36135         1.69494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36941380     iterations=    11 aa    -0.621042       -0.564636       -0.226214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62894638     iterations=    14 aa    -0.997361        0.186135         1.48016    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62894638     iterations=    12 aa    -0.424115        0.813031       -0.192455    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93164352     iterations=     8 aa      1.20399        0.200002         2.18681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17958089     iterations=    18 aa      1.85406        -2.84080       -0.204305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11412412     iterations=     8 aa    -0.391815         1.86054        -1.45334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39099398     iterations=    16 aa     -2.44449        0.847793        -1.19588    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62894638     iterations=    15 aa    -0.531935        0.745279        0.659693E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30038428     iterations=     8 aa     -2.17153       -0.281380        -2.04017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50986016     iterations=    26 aa    -0.696985        -2.05238        0.611027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36941380     iterations=    12 aa      2.49239       -0.205671       -0.899057    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93164352     iterations=    31 aa     0.897342       -0.467573         1.03706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32352744     iterations=    12 aa    -0.601665         1.34468         1.26257    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93164352     iterations=    13 aa     0.838209       -0.539397        0.870052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12122743     iterations=    10 aa     -1.85599         2.08199       -0.132253    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35537777     iterations=     9 aa      2.29897       -0.388065        -1.15888    
guidesymopt> BEST orientation guidesym value     -20.93164352     for aa     0.8382089879       -0.5393971450        0.8700519983     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6246372     RMS=    0.7823326962E-02
guidesymcheck> mean and sd:         0.4690362246        0.4591568276 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5258297754        2.5258297754       -3.1970959844
guidesymcheck> mean and sd:         0.4733152105        0.4185234963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.8003910159        2.5691951153       -3.2031361097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63942 E=    -119.575445822603     steps=   67 RMS= 0.76828E-02 Markov E=    -120.624637154911     t=     3853.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63943 E=    -120.419186892712     steps=  100 RMS= 0.71972E-02 Markov E=    -120.624637154911     t=     3853.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63944 E=    -120.675361471872     steps=   78 RMS= 0.59674E-02 Markov E=    -120.624637154911     t=     3853.5
guidesymopt> initial guidesym value for identity orientation=    -19.89039723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00558773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95840103     iterations=    19 aa     -1.51476       -0.212125        0.586265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07972619     iterations=    10 aa     0.826764       -0.495317         2.50503    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00558773     iterations=    17 aa      1.59615         1.98059        -1.22732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30234897     iterations=     5 aa      1.48461        0.919388        -1.61940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96779869     iterations=    10 aa     -1.26034         1.06464        -1.12933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96998710     iterations=     8 aa    -0.423280       -0.507500E-01     2.48018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03125851     iterations=    13 aa      1.60740       -0.383722         1.20985    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99339367     iterations=    10 aa      1.43687       -0.990168        0.159077E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11277937     iterations=     9 aa     0.961030E-01   -0.538076       -0.646097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41718982     iterations=    11 aa     0.125951         1.12230         1.27705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24899814     iterations=     9 aa     -2.10241        0.357180         2.67382    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00558773     iterations=     7 aa     0.120413       -0.968520       -0.767125    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.00558773     iterations=     8 aa     0.600942       -0.739439        0.263598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49369532     iterations=    18 aa     -2.39968         1.26073        -1.30655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15191410     iterations=    10 aa     -2.82000       -0.131610        0.270192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42217730     iterations=     8 aa     -2.00802       -0.819479       -0.193076    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24899814     iterations=     7 aa      1.08095        -1.69576         1.24947    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59718657     iterations=     8 aa    -0.881599        0.387298         1.03994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42217730     iterations=    12 aa    -0.189501         1.20722         2.11262    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00558773     iterations=    13 aa     0.889908         2.21684       -0.978237    
guidesymopt> BEST orientation guidesym value     -21.00558773     for aa     0.6009423720       -0.7394386800        0.2635982921     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6753615     RMS=    0.5967433956E-02
guidesymcheck> mean and sd:         0.4620378014        0.4688045691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.6508101037        2.6508101037       -3.2588937146
guidesymcheck> mean and sd:         0.4430714707        0.3865882769 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6698817167        2.4480073121       -3.2028114965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63945 E=    -120.621419491499     steps=   94 RMS= 0.71609E-02 Markov E=    -120.675361471872     t=     3853.5
guidesymopt> initial guidesym value for identity orientation=    -19.96088133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49033986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12106490     iterations=    10 aa     -1.94211         2.11917         1.02968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93043361     iterations=    14 aa      1.21935        0.387251         2.41131    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93043361     iterations=    14 aa      1.17726        0.158466         2.11366    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93043361     iterations=    10 aa     -2.42614        -1.30291         1.42033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34151360     iterations=    12 aa     -2.14367       -0.606944       -0.267626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96188472     iterations=    12 aa      1.84945        0.688871         1.41207    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34151360     iterations=    11 aa     -1.58465        -1.56914        0.288441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27976978     iterations=    16 aa     -1.36313        0.733298        -2.29957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25486072     iterations=    12 aa     0.209858E-02     1.42527        0.607494E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34151360     iterations=    11 aa     0.685170        -1.23801        -2.83130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45718730     iterations=     9 aa      2.47520        0.183600         1.04603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27976978     iterations=    14 aa     -1.96997         1.72924         1.72120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13205943     iterations=    13 aa      2.95417       -0.202083       -0.239514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25486072     iterations=    19 aa      1.12243         1.07169        -1.25083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25486072     iterations=    18 aa      2.23062       -0.606904        -2.60710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98130750     iterations=    12 aa      1.40524        -1.02672       -0.997448    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93043361     iterations=    15 aa     -1.20486       -0.758322        -2.75658    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25607038     iterations=    11 aa     0.717803        0.951343       -0.210970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44055174     iterations=    13 aa     0.238663         1.16533        -2.19421    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93268237     iterations=    13 aa      1.42353         1.58868        -1.66087    
guidesymopt> BEST orientation guidesym value     -20.93043361     for aa      1.219350750        0.3872509738         2.411308982     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6214195     RMS=    0.7160939331E-02
guidesymcheck> mean and sd:         0.4393762041        0.3806435217 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6021782665        1.6021782665       -3.6250369929
       6        1.9720836770        1.9720836770       -3.4231793460
guidesymcheck> suggest replacing atom        6 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63946 E=     -118.8417646833 steps=   72 RMS= 0.79848E-02                               t=     3853.6
guidesymcheck> suggest replacing atom       12 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63947 E=     -119.7381052696 steps=   55 RMS= 0.66128E-02                               t=     3853.7
guidesymcheck> mean and sd:         0.4579547281        0.3815626533 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63948 E=    -119.676025815275     steps=   70 RMS= 0.65825E-02 Markov E=    -120.621419491499     t=     3853.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63949 E=    -120.235453325161     steps=   74 RMS= 0.78314E-02 Markov E=    -120.621419491499     t=     3853.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63950 E=    -119.861206157500     steps=  115 RMS= 0.77726E-02 Markov E=    -120.621419491499     t=     3853.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63951 E=    -119.945018704665     steps=  130 RMS= 0.64963E-02 Markov E=    -120.621419491499     t=     3853.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63952 E=    -119.868037424690     steps=   74 RMS= 0.68946E-02 Markov E=    -120.621419491499     t=     3853.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63953 E=    -120.662780155377     steps=  104 RMS= 0.79940E-02 Markov E=    -120.621419491499     t=     3854.0
guidesymopt> initial guidesym value for identity orientation=    -19.98392408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17736846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96248191     iterations=    10 aa      2.08767        0.356612        -1.52765    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50650238     iterations=     7 aa     -2.43738       -0.302006         1.18592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11687065     iterations=    11 aa    -0.373925        0.689392        -2.75098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40663444     iterations=     7 aa     0.945831        -2.34035         1.25178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98061597     iterations=    20 aa      1.34424         1.39078         1.13079    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07909395     iterations=    17 aa      1.14672         2.06204       -0.334948    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44531103     iterations=    24 aa    -0.924336        0.513903        0.680492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18961947     iterations=    10 aa    -0.558004        0.291367         1.06534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40663444     iterations=    10 aa     0.893612        0.416691       -0.551894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01303725     iterations=     7 aa     0.164752        -1.29050         2.56048    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50650238     iterations=    12 aa      1.11381       -0.110400         1.63297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26910250     iterations=     9 aa      1.68078        -1.73230        -1.84347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27563442     iterations=     6 aa     -1.37814        -1.20987       -0.767085    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91615357     iterations=    10 aa    -0.688112        0.739519         1.14263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98061597     iterations=    18 aa     -1.35783        0.113762       -0.133430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14792028     iterations=     8 aa      1.90167       -0.408088         1.83329    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50650238     iterations=    11 aa    -0.543188E-01    -1.04549        -1.14273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44531103     iterations=    12 aa     0.697187         1.12779        -2.20500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94277785     iterations=    11 aa    -0.326510         1.70385       -0.495294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20871579     iterations=    10 aa      2.36142       -0.582202        -1.13852    
guidesymopt> BEST orientation guidesym value     -20.50650238     for aa     -2.437384570       -0.3020063710         1.185923501     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6627802     RMS=    0.7994003098E-02
guidesymcheck> mean and sd:         0.5431565986        0.5800923637 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        2.5572327642        2.5572327642       -3.7689833599
      30        3.6138110311        3.6138110311       -3.2491641556
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63954 E=     -120.2609689814 steps=   83 RMS= 0.59221E-02                               t=     3854.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63955 E=     -120.2307586319 steps=  105 RMS= 0.58579E-02                               t=     3854.1
guidesymcheck> mean and sd:         0.4862587140        0.4067000007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.2121593428        2.9783652334       -3.7310012889
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63956 E=    -119.090824375508     steps=   78 RMS= 0.71957E-02 Markov E=    -120.662780155377     t=     3854.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63957 E=    -120.661660443381     steps=   94 RMS= 0.61632E-02 Markov E=    -120.662780155377     t=     3854.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63958 E=    -119.387810143317     steps=   58 RMS= 0.77936E-02 Markov E=    -120.661660443381     t=     3854.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63959 E=    -120.685526466027     steps=   89 RMS= 0.57004E-02 Markov E=    -120.661660443381     t=     3854.3
guidesymopt> initial guidesym value for identity orientation=    -19.82911279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53157864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34965341     iterations=     8 aa    -0.965254       -0.112287        -1.00239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03637305     iterations=    13 aa    -0.450735        0.175480        -1.47855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07819684     iterations=     8 aa     0.606209        -1.27412       -0.931413    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94175647     iterations=    16 aa     -1.88473        0.139188       -0.883205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15665565     iterations=    11 aa     -1.34632        0.674152E-01    -1.56862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22308015     iterations=    13 aa     0.129715       -0.870919         1.72461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22308015     iterations=     9 aa     -1.60116         2.28042         1.10487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10520710     iterations=    14 aa     0.194354       -0.283776       -0.317888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07819684     iterations=    10 aa      1.44294        0.343863         1.33719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45174521     iterations=    10 aa      1.13121        -1.93766       -0.100866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84862132     iterations=    10 aa     -1.44900       -0.829149        -2.19907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45174521     iterations=    12 aa     0.719022E-01    0.969383        -1.28999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22308015     iterations=    19 aa     0.232771       -0.882681         1.92873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98683679     iterations=    13 aa     0.740439        -1.20261       -0.547610E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53157864     iterations=    24 aa     -1.76430         1.34669        0.410861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49207453     iterations=    11 aa     -1.79041         2.01625        -1.19130    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53157864     iterations=    24 aa      1.85564         1.84838        -1.31498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03937040     iterations=    10 aa      1.73112        -1.38177        -1.48274    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05797107     iterations=     9 aa     0.160031         3.23119        0.112510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91254529     iterations=     9 aa     -1.78554         1.40935         2.00964    
guidesymopt> BEST orientation guidesym value     -20.53157864     for aa     -1.764304735         1.346685224        0.4108609040     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6855265     RMS=    0.5700351977E-02
guidesymcheck> mean and sd:         0.5320918709        0.5390247605 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        2.3539227517        2.3539227517       -3.7598899122
      30        3.2393451727        3.2393451727       -3.5533053602
guidesymcheck> suggest replacing atom       30 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63960 E=     -120.6853535152 steps=   60 RMS= 0.62083E-02                               t=     3854.4
guidesymcheck> suggest replacing atom       41 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63961 E=     -120.6827916266 steps=   55 RMS= 0.72451E-02                               t=     3854.4
guidesymcheck> mean and sd:         0.4763715232        0.3771657258 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.7758249868        2.1133273784       -3.2785556005
      58        2.0425951328        2.6645440993       -2.9790650442
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63962 E=     -120.1829169789 steps=   70 RMS= 0.65606E-02                               t=     3854.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63963 E=     -119.7689337393 steps=   72 RMS= 0.65805E-02                               t=     3854.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63964 E=    -119.963066157298     steps=  112 RMS= 0.68190E-02 Markov E=    -120.685526466027     t=     3854.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63965 E=    -120.209617042953     steps=  114 RMS= 0.48629E-02 Markov E=    -120.685526466027     t=     3854.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63966 E=    -119.186195550923     steps=  139 RMS= 0.59892E-02 Markov E=    -120.685526466027     t=     3854.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63967 E=    -120.096980449966     steps=  104 RMS= 0.56952E-02 Markov E=    -120.685526466027     t=     3854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63968 E=    -119.410241294432     steps=   77 RMS= 0.74124E-02 Markov E=    -120.685526466027     t=     3854.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63969 E=    -119.316047093043     steps=  148 RMS= 0.71506E-02 Markov E=    -120.685526466027     t=     3854.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63970 E=    -120.042302616595     steps=  100 RMS= 0.63219E-02 Markov E=    -120.685526466027     t=     3855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63971 E=    -119.960289523630     steps=  101 RMS= 0.64791E-02 Markov E=    -120.685526466027     t=     3855.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63972 E=    -119.639417768992     steps=  110 RMS= 0.60051E-02 Markov E=    -120.685526466027     t=     3855.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63973 E=    -120.664920707891     steps=  122 RMS= 0.76853E-02 Markov E=    -120.685526466027     t=     3855.2
guidesymopt> initial guidesym value for identity orientation=    -19.51558389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30070108    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30070108     iterations=    17 aa     0.211569         1.04240         1.38596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77981674     iterations=     8 aa      1.84343        -1.31477        -1.55097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06681494     iterations=     8 aa     0.945199         1.02525        0.467094    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30600032     iterations=    16 aa      1.89521         2.25838         1.56501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06647799     iterations=    11 aa      2.46704       -0.863813       -0.951153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85423458     iterations=     8 aa    -0.560115         2.34181       -0.104483    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92613749     iterations=     9 aa     0.643363       -0.631154       -0.946886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98472780     iterations=     8 aa    -0.510658        -2.65347       -0.592264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03703928     iterations=    13 aa    -0.674519       -0.664243       -0.742164E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.30440068     iterations=    17 aa     -2.18204        -1.47062         1.44236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85462656     iterations=     8 aa    -0.537495         1.84118         2.49144    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.30440068     iterations=    18 aa      1.00131       -0.330105        0.934977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06647799     iterations=    23 aa    -0.207746       -0.797573         1.08074    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.30879052     iterations=    11 aa     0.663886E-01     1.01842        -1.72565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78472380     iterations=     9 aa     -2.01952         2.36089        0.685715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80016008     iterations=     7 aa      1.38368         1.43968         1.34466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30440068     iterations=    11 aa     0.916578       -0.473888        0.647141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06647799     iterations=     9 aa      1.95061        -2.16255        -1.20039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97092669     iterations=     8 aa    -0.169913        -1.46928        -1.17465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94602119     iterations=    19 aa    -0.517889         1.30491       -0.634624    
guidesymopt> BEST orientation guidesym value     -20.30879052     for aa     0.6638859308E-01     1.018424080        -1.725646278     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6649207     RMS=    0.7685339186E-02
guidesymcheck> mean and sd:         0.5459061048        0.4233958238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.4928092309        2.4928092309       -3.8883386522
guidesymcheck> mean and sd:         0.5192298589        0.3539663975 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63974 E=    -119.855070896790     steps=   85 RMS= 0.70886E-02 Markov E=    -120.664920707891     t=     3855.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63975 E=    -120.696754027832     steps=   88 RMS= 0.78710E-02 Markov E=    -120.664920707891     t=     3855.3
guidesymopt> initial guidesym value for identity orientation=    -19.63290751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44953187    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17489328     iterations=    17 aa     -1.32914         2.25048         1.31464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88911573     iterations=     7 aa      1.17013       -0.668939       -0.751663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97796258     iterations=    14 aa     -1.04690         1.73084         1.50943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83866281     iterations=    10 aa     -1.84374        -1.65028         1.00485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97796258     iterations=    12 aa    -0.435108        -1.34557        0.371427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15522083     iterations=    17 aa      2.32824        0.533914       -0.493334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93478831     iterations=     7 aa    -0.466490E-01    0.411031        0.724236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88717789     iterations=    13 aa     -1.75864       -0.940462        -1.60658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43901041     iterations=    12 aa    -0.731048        0.532200        0.561175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12153839     iterations=    12 aa     0.870189         1.49315        -2.04978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43901041     iterations=    24 aa     -1.02598       -0.292454E-02     1.72549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88475044     iterations=    12 aa     -1.41779        0.621375        0.955078E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33717215     iterations=    13 aa      1.17120        0.811793E-01     1.81624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03110600     iterations=     9 aa      2.91758        0.744135        0.301418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89113669     iterations=    11 aa     -2.52058         1.56809        0.200379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06303186     iterations=    11 aa      1.30838         1.21932         1.54798    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55019441     iterations=    25 aa     0.353313E-01     1.04150        -1.73141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44953187     iterations=    24 aa      2.35338         1.14234         1.35162    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33188438     iterations=     9 aa     0.574343        0.489667       -0.708893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95147489     iterations=     8 aa     0.863283         2.70362        0.324717    
guidesymopt> BEST orientation guidesym value     -20.55019441     for aa     0.3533126003E-01     1.041499243        -1.731408897     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6967540     RMS=    0.7871035917E-02
guidesymcheck> mean and sd:         0.4844114127        0.3499810615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.0949729779        2.0949729779       -3.9876401578
guidesymcheck> mean and sd:         0.4948845890        0.3621044105 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9959873139        2.4101410432       -3.7216206539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63976 E=    -120.546303483075     steps=  104 RMS= 0.78367E-02 Markov E=    -120.696754027832     t=     3855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63977 E=    -119.265771146060     steps=   97 RMS= 0.71088E-02 Markov E=    -120.696754027832     t=     3855.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63978 E=    -119.064310957294     steps=  160 RMS= 0.57405E-02 Markov E=    -120.696754027832     t=     3855.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63979 E=    -120.697400124600     steps=   55 RMS= 0.60867E-02 Markov E=    -120.696754027832     t=     3855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63980 E=    -119.535320440088     steps=   69 RMS= 0.61351E-02 Markov E=    -120.697400124600     t=     3855.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63981 E=    -119.652265380542     steps=   73 RMS= 0.64240E-02 Markov E=    -120.697400124600     t=     3855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63982 E=    -120.111653156990     steps=  128 RMS= 0.72803E-02 Markov E=    -120.697400124600     t=     3855.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63983 E=    -118.759144640813     steps=   80 RMS= 0.58009E-02 Markov E=    -120.697400124600     t=     3855.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63984 E=    -120.607792330577     steps=  162 RMS= 0.75696E-02 Markov E=    -120.697400124600     t=     3855.9
guidesymopt> initial guidesym value for identity orientation=    -19.90551910    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83255992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65892751     iterations=     8 aa      1.26078        -1.88138       -0.212380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48476672     iterations=     7 aa      1.06824         2.25451        -1.21283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44012845     iterations=     9 aa    -0.952962       -0.434084       -0.385340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65892751     iterations=     7 aa     -1.01622       -0.594158         2.39875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23311930     iterations=     7 aa     -1.29974       -0.646493       -0.750599    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30790851     iterations=    14 aa     0.499953       -0.663144        0.706045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65892751     iterations=     9 aa      1.07879        -2.00333       -0.314213    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83255992     iterations=     9 aa     -1.78989         2.00466        -1.40219    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83255992     iterations=    10 aa     -1.10186        -1.92511        0.497411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17712206     iterations=    10 aa      1.82767       -0.580507        0.139155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49387439     iterations=    13 aa     -1.51107        0.603897         3.20268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98497101     iterations=    10 aa      2.49728        -1.71089       -0.122549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94217447     iterations=     8 aa     0.602241        0.583270        -1.98415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09950766     iterations=    15 aa      1.41049         2.17076       -0.915490E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58021029     iterations=     8 aa     -2.62548        0.304594       -0.858486    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14643449     iterations=    13 aa      1.59747        0.853975        0.966083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58021029     iterations=    15 aa     0.691630        0.299080       -0.976800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44012845     iterations=     9 aa      1.99866        0.712647       -0.355723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58021029     iterations=    11 aa     0.417116        0.589790        0.678307E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65892751     iterations=    17 aa     0.219452        -2.35460       -0.719441    
guidesymopt> BEST orientation guidesym value     -20.83255992     for aa     -1.789890930         2.004662845        -1.402189465     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6077923     RMS=    0.7569575971E-02
guidesymcheck> mean and sd:         0.4319080235        0.3067984020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4191760200        1.4191760200       -3.4909475118
guidesymcheck> mean and sd:         0.4640322417        0.3775939210 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5974962424        1.8374723299       -3.7816600489
      31        1.7537208659        2.4570322944       -3.6189301122
guidesymcheck> suggest replacing atom       31 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63985 E=     -119.7825475604 steps=  135 RMS= 0.61877E-02                               t=     3856.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63986 E=     -119.8885985882 steps=   69 RMS= 0.68184E-02                               t=     3856.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63987 E=    -120.038354277531     steps=  138 RMS= 0.71277E-02 Markov E=    -120.607792330577     t=     3856.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63988 E=    -119.342565561579     steps=  167 RMS= 0.76300E-02 Markov E=    -120.607792330577     t=     3856.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63989 E=    -120.655910807692     steps=   95 RMS= 0.73733E-02 Markov E=    -120.607792330577     t=     3856.2
guidesymopt> initial guidesym value for identity orientation=    -19.82649517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55175083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50807327     iterations=    16 aa     -2.14652        0.611613        0.616773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85883673     iterations=    12 aa    -0.375806        0.110881         1.78179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50807327     iterations=    13 aa     -2.21005        -1.45237         1.38769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94922481     iterations=     6 aa      2.43005        -1.78452       -0.200732    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91438739     iterations=    20 aa     -1.84947        -1.13323       -0.688185E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72814716     iterations=    18 aa     -1.01002        0.637615         2.78264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72814716     iterations=    13 aa     0.882779        0.208898        -1.57250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55175083     iterations=     9 aa      1.92706         1.14711       -0.521806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94922481     iterations=    11 aa    -0.483527E-01    0.282780        -3.19411    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91438739     iterations=    14 aa     -1.95172       -0.956691       -0.176378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01149661     iterations=     7 aa    -0.938783        -1.63742        -1.66770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14686952     iterations=    11 aa     -1.05527       -0.884529         1.87600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55175083     iterations=    15 aa     -1.18164        0.253209        -2.20796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01149661     iterations=    11 aa      1.23926        -1.02145        0.441783    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55175083     iterations=     7 aa    -0.647156       -0.700826       -0.335886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01149661     iterations=    12 aa     0.429973         1.66242        -1.31392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50807327     iterations=    11 aa     -2.08414        -1.77967         1.45685    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57357610     iterations=    12 aa      1.95732        0.803365       -0.294707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50807327     iterations=     9 aa    -0.886205        -1.05725        -2.57245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72814716     iterations=    24 aa      1.08181       -0.524051        -2.80219    
guidesymopt> BEST orientation guidesym value     -20.91438739     for aa     -1.849474433        -1.133226580       -0.6881846994E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6559108     RMS=    0.7373315921E-02
guidesymcheck> mean and sd:         0.4269130694        0.3187211673 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4635827787        0.3735277396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6780312232        1.8317419780       -3.8976278905
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63990 E=    -120.691419544965     steps=   85 RMS= 0.62869E-02 Markov E=    -120.655910807692     t=     3856.3
guidesymopt> initial guidesym value for identity orientation=    -19.65537535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84783071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05362612     iterations=    14 aa      1.16464       -0.495010       -0.795567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98395020     iterations=    12 aa     -2.14300        0.975839       -0.495970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49247429     iterations=     8 aa     -2.27982        -1.12836         1.32876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82003432     iterations=    11 aa    -0.596624        0.611228        0.191621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41265732     iterations=    18 aa    -0.726740         1.04915        -2.77204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46190581     iterations=    11 aa     0.165594       -0.923401         1.88224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28838031     iterations=    14 aa     -2.02995         1.50317        0.727869E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84783071     iterations=     7 aa     0.639896        0.737568        0.484638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46190581     iterations=    11 aa     -2.11925         2.03713         1.23262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06706318     iterations=    10 aa      1.76721        0.389282       -0.962879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82003432     iterations=    12 aa    -0.327257        0.799203       -0.530129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49247429     iterations=    12 aa     -1.85955        -2.17455         1.54775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25306521     iterations=     9 aa    -0.872804         1.24185        -1.32146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06706318     iterations=    14 aa      1.10593         1.30397       -0.113895E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96368875     iterations=     7 aa    -0.538017        0.307859        -2.94640    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84783071     iterations=    11 aa     -2.18047       -0.389318       -0.469585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28838031     iterations=    11 aa     0.680232         2.66759       -0.779211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06915136     iterations=    14 aa      1.60859         1.02247        -1.69736    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49247429     iterations=    14 aa     -2.16078        0.523497        0.670132    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03733271     iterations=     8 aa     0.371756         1.35598        0.444318    
guidesymopt> BEST orientation guidesym value     -20.84783071     for aa     0.8659941657        -2.444982651         1.317053135     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6914195     RMS=    0.6286938634E-02
guidesymcheck> mean and sd:         0.4436455153        0.3318188724 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4583026957        0.3730879615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0124024697        2.8573971966       -3.5939425838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63991 E=    -120.993354763725     steps=   99 RMS= 0.52450E-02 Markov E=    -120.691419544965     t=     3856.4
guidesymopt> initial guidesym value for identity orientation=    -19.85012117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70590845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30604802     iterations=    14 aa    -0.513166         1.41907        0.729203    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49273281     iterations=    15 aa      1.70731        0.632570        0.771469    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30604802     iterations=     9 aa      1.78546       -0.948371         1.68766    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29504913     iterations=    17 aa     0.156771         1.57917       -0.356977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38722413     iterations=     6 aa    -0.870159E-01     2.11168        -1.16518    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76297837     iterations=    24 aa      2.52750        0.275147        0.972026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70590845     iterations=     8 aa    -0.608728         2.11051       -0.443053    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21895083     iterations=    13 aa     0.363049         2.81106        0.448371    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76297837     iterations=    15 aa     -1.03400       -0.598498         2.66408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52381669     iterations=     8 aa      1.94631        0.970839        0.116424    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16509706     iterations=    17 aa     0.796436        0.542907        0.116266E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60424984     iterations=    11 aa    -0.887765       -0.339363E-01    -1.35796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70067713     iterations=    11 aa    -0.220312        -2.30179       -0.942999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69984028     iterations=    23 aa    -0.106014        -2.10374        0.622141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38722413     iterations=     9 aa      1.19968         1.13083         2.30594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70067713     iterations=    11 aa      2.07301         1.76172         1.47919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52381669     iterations=     9 aa    -0.807796        0.930196        -2.19549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52381669     iterations=     8 aa      1.37778         1.76767        0.614422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21895083     iterations=    12 aa    -0.451283        0.916770E-01    -1.55757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52381669     iterations=    11 aa    -0.530060       -0.896358         1.23792    
guidesymopt> BEST orientation guidesym value     -21.16509706     for aa     0.7964363381        0.5429070781        0.1162660022E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9933548     RMS=    0.5245019577E-02
guidesymcheck> mean and sd:         0.4300152003        0.4279877339 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.7556812371        1.7556812371       -3.5737578289
      12        1.9856865420        1.9856865420       -3.5865642679
guidesymcheck> suggest replacing atom       12 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63992 E=     -120.1061542190 steps=   51 RMS= 0.73773E-02                               t=     3856.5
guidesymcheck> suggest replacing atom       31 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63993 E=     -120.2723886127 steps=   79 RMS= 0.78442E-02                               t=     3856.5
guidesymcheck> mean and sd:         0.4548199805        0.4373841771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0877046873        4.0733912293       -3.4839098214
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63994 E=    -120.271823804252     steps=   90 RMS= 0.74176E-02 Markov E=    -120.993354763725     t=     3856.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63995 E=    -120.344745802584     steps=   93 RMS= 0.78753E-02 Markov E=    -120.993354763725     t=     3856.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63996 E=    -121.013735411046     steps=   83 RMS= 0.78127E-02 Markov E=    -120.993354763725     t=     3856.7
guidesymopt> initial guidesym value for identity orientation=    -19.83548044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19439138    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19439138     iterations=     9 aa     0.555933        0.864439        0.727446    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73037833     iterations=    33 aa     -2.32591       -0.671375E-02    0.994272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54795075     iterations=    11 aa      1.77959         1.33467       -0.437446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41304562     iterations=     8 aa     0.671167         1.32179         1.07874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68570257     iterations=     8 aa      1.81506         1.85647         1.07732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85327310     iterations=    14 aa      2.21247       -0.897709        0.557137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49119137     iterations=     9 aa     -1.43970         2.30478         1.55430    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44674260     iterations=    14 aa    -0.929458       -0.252903       -0.201173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35266539     iterations=    10 aa    -0.887697        -1.95917         1.39447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35828068     iterations=    11 aa      1.73257        0.513653        0.670248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41304562     iterations=    15 aa    -0.223280        -1.98374         1.41640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49119137     iterations=    15 aa    -0.344228         2.39473         1.25979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44539739     iterations=    13 aa     -2.58929        0.591910        0.434244    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19439138     iterations=    10 aa     0.666755        0.762037        0.459000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35828068     iterations=    11 aa      1.76724        0.108000        0.344380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58782757     iterations=    15 aa    -0.474200         1.06308         1.70723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44674260     iterations=    10 aa    -0.954608       -0.160457       -0.383777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73037833     iterations=    10 aa     -1.53573         1.49253        0.140255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73037833     iterations=     9 aa    -0.161840        -1.10543        -1.49674    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19439138     iterations=     7 aa     -1.86985        -1.04252       -0.108150    
guidesymopt> BEST orientation guidesym value     -21.19439138     for aa     -2.242508817        0.4674458753       -0.9061851076     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0137354     RMS=    0.7812735667E-02
guidesymcheck> mean and sd:         0.4512769659        0.4252389488 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8780677964        1.8780677964       -3.5911455126
guidesymcheck> mean and sd:         0.4310648777        0.4384160911 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.8333764431        2.7093136433       -3.6410168925
      12        1.9931294452        3.8711972416       -3.5911455126
guidesymcheck> suggest replacing atom       12 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63997 E=     -120.3554473715 steps=   52 RMS= 0.57095E-02                               t=     3856.7
guidesymcheck> suggest replacing atom       31 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      63998 E=     -119.9006727115 steps=   84 RMS= 0.79264E-02                               t=     3856.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      63999 E=    -120.026101725158     steps=  138 RMS= 0.73958E-02 Markov E=    -121.013735411046     t=     3856.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64000 E=    -120.310583695365     steps=   75 RMS= 0.67813E-02 Markov E=    -121.013735411046     t=     3856.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64001 E=    -120.324226612465     steps=  139 RMS= 0.78611E-02 Markov E=    -121.013735411046     t=     3857.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64002 E=    -120.979552542264     steps=  108 RMS= 0.72254E-02 Markov E=    -121.013735411046     t=     3857.0
guidesymopt> initial guidesym value for identity orientation=    -20.06606341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02603206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79375941     iterations=     8 aa     0.910579       -0.393326        0.779710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62231726     iterations=     9 aa     0.114923       -0.757144        -1.43941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69596096     iterations=    16 aa     0.227677         2.37016        0.688814    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02603206     iterations=    12 aa      2.38368        0.489050        0.904736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75393878     iterations=     8 aa    -0.212186         2.19275        0.636474    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20656507     iterations=     8 aa    -0.342288         1.21334         2.18925    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01005937     iterations=    11 aa     -1.06388        0.644172         2.82289    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20656507     iterations=     7 aa     0.823976        0.551482       -0.670508E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63340957     iterations=     8 aa     0.997129E-01    -2.22308        -1.82762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69596096     iterations=    14 aa      2.30409        -1.39016        -1.20586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02603206     iterations=    11 aa     -1.92506        -2.12840        -1.36696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64112983     iterations=    14 aa    -0.243660         2.28515       -0.335823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71478197     iterations=    12 aa     -1.32940        0.989090         2.42868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02603206     iterations=     9 aa    -0.997307       -0.330191         1.86809    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75393878     iterations=     9 aa      2.38291        0.184310        -1.13678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75393878     iterations=     8 aa      2.46575       -0.169524        -1.26358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42282323     iterations=    12 aa     -1.67761        0.825446         1.84870    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20656507     iterations=     9 aa     0.956528        -2.39249         1.35112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61088741     iterations=    13 aa      1.27926        0.648878E-01   -0.191644    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28200764     iterations=     8 aa    -0.490223E-02   -0.249013        0.548753E-02
guidesymopt> BEST orientation guidesym value     -21.20656507     for aa     0.8239758751        0.5514821169       -0.6705079323E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9795525     RMS=    0.7225363739E-02
guidesymcheck> mean and sd:         0.4525247653        0.4706404319 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.9263593048        1.9263593048       -3.7852138320
      55        2.6708776038        2.6708776038       -3.2067190041
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64003 E=     -120.0980585242 steps=   85 RMS= 0.71068E-02                               t=     3857.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64004 E=     -120.1950851418 steps=   53 RMS= 0.57134E-02                               t=     3857.2
guidesymcheck> mean and sd:         0.4558945415        0.4605531929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0706584480        3.4431933917       -3.0627050953
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64005 E=    -121.016373411045     steps=  111 RMS= 0.45307E-02 Markov E=    -120.979552542264     t=     3857.2
guidesymopt> initial guidesym value for identity orientation=    -19.97470111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93482877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44694297     iterations=     9 aa     0.143152        -1.58938        0.228573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44694297     iterations=    21 aa     -1.08291         1.28293         1.17783    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86550735     iterations=    19 aa      2.29326        -1.51387         1.43652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53755662     iterations=     8 aa     -1.80694        0.145072       -0.585364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61918290     iterations=     9 aa     0.504521        0.762592E-01     2.04536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56181749     iterations=    12 aa    -0.446743       -0.936102        -1.82737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53755662     iterations=    14 aa      1.34884        0.246164       -0.246812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44694297     iterations=    16 aa      1.97246        0.334029        -1.99040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70322474     iterations=    14 aa     0.424695        -1.11472         1.63196    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27544083     iterations=     9 aa    -0.553290E-01    -1.21269       -0.807992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91308658     iterations=     9 aa     -2.61836        0.385472        -1.07222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44694297     iterations=     8 aa     -2.21391        0.601942E-01    -2.16913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22546526     iterations=    11 aa     -1.30244        -1.05391       -0.859264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20686359     iterations=    11 aa    -0.499312         1.83697         1.54694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66348212     iterations=     8 aa     0.939650       -0.219908         1.02571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22365628     iterations=     6 aa     -1.06854         1.25464        0.185958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39719650     iterations=    11 aa    -0.801305         1.05776       -0.648035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90629885     iterations=    11 aa     -2.19624         1.02547        -1.13415    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70322474     iterations=    25 aa     0.392607        -1.11699         1.58651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27029201     iterations=     9 aa     -1.43434        0.364031       -0.418285    
guidesymopt> BEST orientation guidesym value     -20.93482877     for aa      2.346020363        0.3500975792        0.8673162113     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0163734     RMS=    0.4530743592E-02
guidesymcheck> mean and sd:         0.4618435935        0.4028052604 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.7308038081        1.7308038081       -3.8363420577
      55        2.1628553892        2.1628553892       -3.2957626742
guidesymcheck> suggest replacing atom       55 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64006 E=     -119.6856087806 steps=   80 RMS= 0.76341E-02                               t=     3857.3
guidesymcheck> suggest replacing atom        2 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64007 E=     -119.8031330557 steps=  104 RMS= 0.55338E-02                               t=     3857.4
guidesymcheck> mean and sd:         0.4163144656        0.2867191139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5056910288        2.4251219200       -2.5594073340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64008 E=    -120.191231213109     steps=  108 RMS= 0.76973E-02 Markov E=    -121.016373411045     t=     3857.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64009 E=    -119.258984510365     steps=   77 RMS= 0.73873E-02 Markov E=    -121.016373411045     t=     3857.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64010 E=    -120.320496534969     steps=  105 RMS= 0.76438E-02 Markov E=    -121.016373411045     t=     3857.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64011 E=    -118.847978257134     steps=  103 RMS= 0.58416E-02 Markov E=    -121.016373411045     t=     3857.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64012 E=    -120.944583523695     steps=   69 RMS= 0.55074E-02 Markov E=    -121.016373411045     t=     3857.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64013 E=    -119.707173584635     steps=  130 RMS= 0.74598E-02 Markov E=    -121.016373411045     t=     3857.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64014 E=    -119.919705661994     steps=   97 RMS= 0.47912E-02 Markov E=    -121.016373411045     t=     3857.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64015 E=    -120.576734772789     steps=   72 RMS= 0.60298E-02 Markov E=    -121.016373411045     t=     3857.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64016 E=    -120.854237303069     steps=  116 RMS= 0.75602E-02 Markov E=    -121.016373411045     t=     3857.9
guidesymopt> initial guidesym value for identity orientation=    -20.04536925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23521570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68038851     iterations=    22 aa     -2.74526        0.379758        0.542951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76012433     iterations=    18 aa      1.62459         1.44120       -0.456007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71402988     iterations=     8 aa     0.698583        0.678407        0.122034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27986471     iterations=     6 aa     0.816516        0.159879       -0.859687E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09174236     iterations=    22 aa     0.487023       -0.766531       -0.369825    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28463226     iterations=    18 aa     0.452076         1.14080        -2.38616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35361001     iterations=    12 aa      1.50864        -1.29151         1.74243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15817741     iterations=    15 aa     0.887029        0.304764        -1.38609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48496788     iterations=     8 aa     0.186172       -0.912425E-01     1.70883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34065389     iterations=    13 aa    -0.879768         1.65857        -1.52533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46364629     iterations=     9 aa      1.06709       -0.934548        -1.49863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59779612     iterations=    13 aa      1.78625       -0.418802        0.779050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79866617     iterations=     8 aa    -0.780987       -0.738767        0.268835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15817741     iterations=    10 aa     0.352827        -2.34940        0.654670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09174236     iterations=    13 aa     -2.14254        0.793076        0.483186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46364629     iterations=     9 aa     0.331585         1.53357         1.99789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76012433     iterations=    10 aa     0.336342         2.13023        0.346278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22392406     iterations=     9 aa     -1.14961        -1.45555        -1.91244    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28463226     iterations=    10 aa    -0.823389        0.425343        0.291362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.15817741     iterations=    17 aa    -0.170777        0.909078         1.27545    
guidesymopt> BEST orientation guidesym value     -21.28463226     for aa     0.4520759944         1.140803070        -2.386158148     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8542373     RMS=    0.7560224007E-02
guidesymcheck> mean and sd:         0.4360893288        0.3250915267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7787962178        1.7787962178       -3.1802345898
guidesymcheck> mean and sd:         0.4364449206        0.3365166288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.9747290174        3.0546639968       -3.7665339837
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64017 E=    -120.854717688120     steps=   62 RMS= 0.70526E-02 Markov E=    -120.854237303069     t=     3858.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64018 E=    -120.945430300126     steps=   80 RMS= 0.74532E-02 Markov E=    -120.854717688120     t=     3858.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.11594276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.34506966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10041344     iterations=     6 aa    -0.731457         2.16963       -0.430349    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.34506966     iterations=    14 aa      1.75359        -1.37347       -0.461443E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16736357     iterations=    15 aa     0.816918        0.366463        -1.16663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10041344     iterations=    10 aa     -1.63010         1.55720        0.827561E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37437882     iterations=    13 aa     0.226402        0.316947        -1.82049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75930985     iterations=    17 aa     0.124708         2.27642         1.04619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10041344     iterations=    13 aa     -1.40216         1.76454       -0.639180E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.16736357     iterations=     8 aa     0.747147        -2.33866        0.814988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40516120     iterations=    11 aa     0.453480         1.42834       -0.390159E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58371962     iterations=     8 aa      1.96403         2.23382       -0.174946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58371962     iterations=     8 aa     -2.37585         1.86881        0.255162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89963667     iterations=     8 aa      1.94256         1.08274       -0.639221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10041344     iterations=    16 aa     -1.82386         1.33876        0.220845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75930985     iterations=     8 aa     -1.13856        0.124902        -1.29482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16736357     iterations=    15 aa      2.55403        -1.36328         1.29449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01536227     iterations=     6 aa     0.170781       -0.734240        -1.25819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42948764     iterations=     7 aa     -1.33474       -0.546286        0.719072    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75930985     iterations=    13 aa    -0.855487       -0.619923        0.289136E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01536227     iterations=    10 aa     -1.48039         1.95300       -0.211618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63845598     iterations=     9 aa     0.675103         1.45812       -0.638820    
guidesymopt> BEST orientation guidesym value     -21.34506966     for aa      1.958526466        -1.067246867        0.1350695283     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9454303     RMS=    0.7453232737E-02
guidesymcheck> mean and sd:         0.4255656561        0.3325265756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8045163320        1.8045163320       -3.8307111497
guidesymcheck> mean and sd:         0.4168993598        0.3085257342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5068024059        2.6097703709       -3.1871413357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64019 E=    -120.757609314568     steps=  122 RMS= 0.55215E-02 Markov E=    -120.945430300126     t=     3858.1
guidesymopt> initial guidesym value for identity orientation=    -19.97721571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80525061    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74106492     iterations=    21 aa     0.277878        0.808443        0.273204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13329400     iterations=    17 aa    -0.188054        0.929956         2.87815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47655327     iterations=    13 aa    -0.533050       -0.730097       -0.355530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20535741     iterations=     8 aa    -0.291732        0.511294E-01   -0.817081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41014648     iterations=    12 aa     0.241414         2.08903        0.576100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30050566     iterations=    11 aa     -1.51569         1.84435        -1.87295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53040164     iterations=    10 aa      2.01746         2.30633       -0.396931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23659543     iterations=     9 aa     -1.45592         1.66933       -0.697952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33098975     iterations=     9 aa      1.89162        0.756778       -0.233170    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80525061     iterations=    14 aa     0.373216         2.30051       -0.897689    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06938672     iterations=    15 aa      1.60320        -1.55363       -0.136894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21859034     iterations=    16 aa      2.26127        -1.02155         1.19748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74106492     iterations=    16 aa     0.297995E-01    0.878508        0.829797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24381798     iterations=    10 aa    -0.962303        -1.34594       -0.437481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33098975     iterations=    13 aa      1.92096        0.688970       -0.278519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53040164     iterations=    16 aa     0.265108       -0.873059E-01     1.19179    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30192525     iterations=     8 aa    -0.265745         2.07376        -1.87961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44772196     iterations=    11 aa      1.27258       -0.687876        -1.25668    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06938672     iterations=    16 aa      2.22606       -0.457899        0.476734    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53327363     iterations=     8 aa    -0.781582       -0.654512         2.84270    
guidesymopt> BEST orientation guidesym value     -21.06938672     for aa      2.226061553       -0.4578993147        0.4767343870     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7576093     RMS=    0.5521512086E-02
guidesymcheck> mean and sd:         0.4147441051        0.3767858504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.5148705684        2.5148705684       -3.5284560562
guidesymcheck> mean and sd:         0.4369896926        0.3477710388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.7259564204        2.3500308328       -3.5523723382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64020 E=    -120.756735853648     steps=   90 RMS= 0.63052E-02 Markov E=    -120.757609314568     t=     3858.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64021 E=    -119.654349003756     steps=  152 RMS= 0.73276E-02 Markov E=    -120.756735853648     t=     3858.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64022 E=    -120.471142601600     steps=   75 RMS= 0.63128E-02 Markov E=    -120.756735853648     t=     3858.3
guidesymopt> initial guidesym value for identity orientation=    -20.09504475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04260680    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01532758     iterations=    13 aa    -0.776755        -1.01661         2.80399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49263849     iterations=    18 aa     -2.30006         1.61173        0.161703    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50696113     iterations=    13 aa     0.410595        0.494259        -2.88403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04260680     iterations=    19 aa     -1.02429       -0.543365         1.99117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34133799     iterations=     8 aa      1.53221        -1.24068         1.56013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54475215     iterations=     7 aa     0.325761        0.526873        -1.96542    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44754231     iterations=    16 aa     -2.29825        0.315952        -1.31433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35454168     iterations=     9 aa    -0.720771       -0.472651       -0.954104    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01532758     iterations=    14 aa      1.52140        -1.72113       -0.235952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18191824     iterations=    15 aa      1.85778        -1.13031        -1.71174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04822238     iterations=    10 aa     -1.08795        0.423194       -0.197665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26196986     iterations=     9 aa     -2.50041       -0.923281E-01   -0.226478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23118777     iterations=     6 aa     0.634827       -0.838956       -0.964459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40113060     iterations=    11 aa      1.02820         1.42988         1.53486    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24262831     iterations=    10 aa     0.473913        -2.55794        -1.87069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46915782     iterations=    12 aa      1.34137        0.643791E-01   -0.378386    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04260680     iterations=     9 aa    -0.875181        -2.44333        -1.29722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28635088     iterations=     6 aa      1.98452       -0.696873         2.16319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12528811     iterations=     9 aa      1.16497       -0.452358         1.46226    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31455907     iterations=    11 aa     0.788302        -1.98894        -1.55647    
guidesymopt> BEST orientation guidesym value     -21.04260680     for aa     -1.024294043       -0.5433649026         1.991168817     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4711426     RMS=    0.6312759987E-02
guidesymcheck> mean and sd:         0.4157063737        0.3440277840 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.5626491468        1.5626491468       -3.2775650606
      43        1.6851504054        1.6851504054       -3.5341494347
guidesymcheck> suggest replacing atom       43 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64023 E=     -118.9277228953 steps=   71 RMS= 0.75114E-02                               t=     3858.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64024 E=     -119.6046775440 steps=   55 RMS= 0.76741E-02                               t=     3858.4
guidesymcheck> mean and sd:         0.4158105917        0.3442057757 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8347536870        2.1028008838       -2.8542599522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64025 E=    -119.551363329987     steps=   95 RMS= 0.77047E-02 Markov E=    -120.471142601600     t=     3858.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64026 E=    -120.330102078134     steps=   77 RMS= 0.77090E-02 Markov E=    -120.471142601600     t=     3858.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64027 E=    -120.757389560794     steps=   81 RMS= 0.56159E-02 Markov E=    -120.471142601600     t=     3858.6
guidesymopt> initial guidesym value for identity orientation=    -20.07462694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06751330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47452273     iterations=    15 aa      2.60705       -0.746824        0.295039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47452273     iterations=    14 aa    -0.516757       -0.446113         2.85938    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06751330     iterations=    15 aa    -0.937924        0.268667        0.592531    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30306021     iterations=    15 aa      2.45514        0.452214       -0.961105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49297894     iterations=    12 aa     -1.67644         1.91778        0.102474    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06751330     iterations=    10 aa     0.505989        -2.25480       -0.819484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27089247     iterations=     7 aa     0.671448         2.02194         1.27166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34253300     iterations=    11 aa      1.76067       -0.495144        0.427759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71367582     iterations=    13 aa     0.334778         2.30045       -0.915521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30382811     iterations=     7 aa    -0.980283         1.46423         1.32739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71367582     iterations=    14 aa     0.746353       -0.639472        0.319518    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58196278     iterations=    12 aa      1.05748       -0.268573        -1.53429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31472595     iterations=    10 aa     -2.08442        0.443886        0.246117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47452273     iterations=    16 aa      1.32888         2.92260        0.721720    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06751330     iterations=    16 aa      1.45468         2.43817         1.47513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62167556     iterations=    10 aa     0.822797       -0.215786        0.894735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37524742     iterations=     6 aa    -0.492234        -1.83515        0.630448E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37524742     iterations=    10 aa    -0.518769         1.22199         1.15016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53804583     iterations=    14 aa    -0.802954       -0.621602       -0.274934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39968550     iterations=    12 aa     -1.60134       -0.854358        0.315340    
guidesymopt> BEST orientation guidesym value     -21.06751330     for aa     0.6612913137         1.205491206        -2.628233316     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7573896     RMS=    0.5615872220E-02
guidesymcheck> mean and sd:         0.4335334832        0.3377828024 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4184323222        0.3185655720 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64028 E=    -120.168173741361     steps=  101 RMS= 0.51738E-02 Markov E=    -120.757389560794     t=     3858.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64029 E=    -120.617103523427     steps=  111 RMS= 0.74577E-02 Markov E=    -120.757389560794     t=     3858.7
guidesymopt> initial guidesym value for identity orientation=    -19.95142033    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49670835    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66410647     iterations=    13 aa     0.404742         1.19733        -2.33605    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66410647     iterations=    19 aa      1.89355        -1.08576        0.906458E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33054041     iterations=    12 aa      1.19222        0.555102       -0.144279    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66410647     iterations=    18 aa    -0.995043       -0.713720         2.21031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38320649     iterations=    11 aa      2.50447        0.934055        -1.79137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51137010     iterations=    12 aa      2.28744       -0.115011        -1.03565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60444507     iterations=     8 aa     0.868415        0.267856         1.83485    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60444507     iterations=    11 aa     -2.30048        0.671206        0.373967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60444507     iterations=    14 aa     0.645384       -0.435207        0.154529    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26499081     iterations=     8 aa      1.97094       -0.996135E-01    -2.22594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51137010     iterations=    10 aa      1.39651         1.56411       -0.134322E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92377607     iterations=     7 aa     0.602271        -1.53618        -1.61336    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60444507     iterations=     8 aa     -2.44541       -0.820414        0.888204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38320649     iterations=    15 aa      1.17188       -0.520388         1.26951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51137010     iterations=    13 aa      1.68352        -2.43102        -1.65069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25446883     iterations=    11 aa      1.69047        0.818997        -1.17450    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96918185     iterations=    11 aa     -1.69627        -1.45464        -1.75885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42886087     iterations=    17 aa     0.922026       -0.566626        -2.73297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42886087     iterations=     9 aa     0.855305        0.139349E-01    -1.69516    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26499081     iterations=     9 aa    -0.837550        -1.50671       -0.514518    
guidesymopt> BEST orientation guidesym value     -20.66410647     for aa      1.893551029        -1.085763192        0.9064579768E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6171035     RMS=    0.7457659414E-02
guidesymcheck> mean and sd:         0.4907316583        0.3945294403 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6907983146        1.6907983146       -3.6492599306
       2        1.8252083074        1.8252083074       -3.3291204016
guidesymcheck> suggest replacing atom        2 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64030 E=     -120.6166336649 steps=   44 RMS= 0.76797E-02                               t=     3858.8
guidesymcheck> suggest replacing atom        3 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64031 E=     -118.9171882161 steps=   58 RMS= 0.58072E-02                               t=     3858.8
guidesymcheck> mean and sd:         0.4865928534        0.3563843016 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64032 E=    -119.694227805224     steps=  142 RMS= 0.75934E-02 Markov E=    -120.617103523427     t=     3858.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64033 E=    -120.350497047203     steps=   91 RMS= 0.57905E-02 Markov E=    -120.617103523427     t=     3859.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64034 E=    -119.899669066427     steps=  137 RMS= 0.56594E-02 Markov E=    -120.617103523427     t=     3859.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64035 E=    -119.584263473158     steps=  106 RMS= 0.70896E-02 Markov E=    -120.617103523427     t=     3859.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64036 E=    -119.911059873337     steps=   96 RMS= 0.60299E-02 Markov E=    -120.617103523427     t=     3859.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64037 E=    -119.509489713627     steps=   76 RMS= 0.68283E-02 Markov E=    -120.617103523427     t=     3859.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64038 E=    -120.275286293736     steps=   62 RMS= 0.63187E-02 Markov E=    -120.617103523427     t=     3859.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64039 E=    -120.095722571675     steps=   95 RMS= 0.65331E-02 Markov E=    -120.617103523427     t=     3859.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64040 E=    -119.917110434786     steps=   77 RMS= 0.66707E-02 Markov E=    -120.617103523427     t=     3859.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64041 E=    -119.946708937461     steps=   91 RMS= 0.64004E-02 Markov E=    -120.617103523427     t=     3859.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64042 E=    -120.051531314501     steps=  119 RMS= 0.73379E-02 Markov E=    -120.617103523427     t=     3859.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64043 E=    -121.128301939910     steps=  145 RMS= 0.63820E-02 Markov E=    -120.617103523427     t=     3859.5
guidesymopt> initial guidesym value for identity orientation=    -20.14900691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18673948    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50661656     iterations=    10 aa    -0.178597E-01    0.867460         1.11722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39051877     iterations=    11 aa      1.42151        -1.40821       -0.731913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38359590     iterations=    12 aa     0.787236        0.573795       -0.184556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94676668     iterations=     8 aa     -1.60773        -1.04986         1.20921    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56215945     iterations=     6 aa     0.648560       -0.515310        0.741497E-03
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56215945     iterations=    15 aa     -2.12790        0.942522        0.257909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93089775     iterations=     6 aa     0.430176        0.595481        -1.25990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29368769     iterations=    10 aa      1.65102       -0.820630         1.95326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13097104     iterations=    11 aa     -1.37763       -0.249281       -0.467851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50661656     iterations=    17 aa    -0.921535        -2.13749        0.167339    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56215945     iterations=    14 aa     0.347593       -0.786426       -0.908077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41424185     iterations=     6 aa    -0.487586        -1.96248         1.43551    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18673948     iterations=     9 aa     0.625560        -3.06720        0.667800E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30529266     iterations=    14 aa     -2.48617        0.275695         1.81579    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78140756     iterations=    21 aa      2.36978       -0.874937        -1.29458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13097104     iterations=    19 aa     0.232207         1.98291         1.38759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26438599     iterations=    11 aa     0.775664         1.33445       -0.762343    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78140756     iterations=    19 aa      1.64578         1.39717       -0.220529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98060434     iterations=    10 aa    -0.282601       -0.341247       -0.458956E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65468241     iterations=    10 aa      1.91202        -1.06380        0.129600    
guidesymopt> BEST orientation guidesym value     -20.78140756     for aa      1.645777475         1.397166995       -0.2205291400     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1283019     RMS=    0.6381994540E-02
guidesymcheck> mean and sd:         0.4771529980        0.3233957671 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4653803357        0.3612134390 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.9854570808        3.2426002920       -2.9110983157
      38        1.9932816086        2.1817858223       -3.7464488907
guidesymcheck> suggest replacing atom       38 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64044 E=     -119.2035349396 steps=   74 RMS= 0.36350E-02                               t=     3859.6
guidesymcheck> suggest replacing atom       31 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64045 E=     -120.2506400908 steps=  106 RMS= 0.65194E-02                               t=     3859.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64046 E=    -119.109628986334     steps=  108 RMS= 0.63407E-02 Markov E=    -121.128301939910     t=     3859.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64047 E=    -120.444001855822     steps=   87 RMS= 0.74399E-02 Markov E=    -121.128301939910     t=     3859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64048 E=    -120.581807710156     steps=   71 RMS= 0.78769E-02 Markov E=    -121.128301939910     t=     3859.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64049 E=    -121.243192602782     steps=   85 RMS= 0.72209E-02 Markov E=    -121.128301939910     t=     3859.9
guidesymopt> initial guidesym value for identity orientation=    -20.41392463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52815256    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65562137     iterations=    10 aa    -0.295786        -2.41476        -1.17134    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78285181     iterations=     9 aa    -0.577672        -1.08812        -2.36548    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86891029     iterations=    11 aa     -1.03493         1.16658        -2.94017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43212631     iterations=    11 aa     0.696191        0.750509        0.208232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55535465     iterations=    15 aa    -0.128389        0.872289         1.44452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25189778     iterations=    10 aa     0.150572E-01    0.833771        -1.10941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78285181     iterations=    12 aa     -1.58461         1.54110       -0.191535E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48267162     iterations=     9 aa    -0.557308         2.82017       -0.887857E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65562137     iterations=    16 aa    -0.281410E-01    -2.37615        -1.07223    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23401997     iterations=     8 aa      2.76575        0.210730       -0.470046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46309643     iterations=    22 aa      2.61545       -0.613087        -2.34517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78285181     iterations=     7 aa    -0.850024        -1.05302        -2.68571    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61689431     iterations=     8 aa     0.732652        -2.01963        -1.27879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23362290     iterations=    10 aa      1.59366         1.63131         1.85254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46309643     iterations=    23 aa      1.88134        0.804442        -1.78557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56044150     iterations=    12 aa    -0.785221E-01     1.15263        0.899602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52815256     iterations=     7 aa    -0.956940E-01   -0.948962E-02     1.13442    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78285181     iterations=    14 aa      1.03201        0.557537E-01     1.48724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01757528     iterations=     8 aa     0.893209        -1.26216        -1.24301    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86891029     iterations=    21 aa      2.12001        -1.72467        -1.43918    
guidesymopt> BEST orientation guidesym value     -20.86891029     for aa      2.120009186        -1.724667467        -1.439182528     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2431926     RMS=    0.7220870170E-02
guidesymcheck> mean and sd:         0.4450488584        0.2848567584 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.3041433386        1.3041433386       -2.7213294198
      30        1.5182943497        1.5182943497       -3.5022490075
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64050 E=     -120.3263308973 steps=   73 RMS= 0.73563E-02                               t=     3859.9
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64051 E=     -120.7523231780 steps=   60 RMS= 0.66411E-02                               t=     3860.0
guidesymcheck> mean and sd:         0.4457847359        0.2500062461 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64052 E=    -119.985864492348     steps=   92 RMS= 0.73317E-02 Markov E=    -121.243192602782     t=     3860.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64053 E=    -119.804073382206     steps=   78 RMS= 0.55487E-02 Markov E=    -121.243192602782     t=     3860.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64054 E=    -121.238706769920     steps=   58 RMS= 0.76262E-02 Markov E=    -121.243192602782     t=     3860.1
guidesymopt> initial guidesym value for identity orientation=    -20.40119424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45335266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45335266     iterations=    11 aa     0.938300         3.01295        0.110665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23795786     iterations=    16 aa     0.185046         1.76184        0.686491    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58418871     iterations=    19 aa      1.84269        -1.10846        0.476379E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44983104     iterations=    10 aa     0.153931        0.979254         1.40933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56652381     iterations=    15 aa      1.26215         1.89510         1.49973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43511959     iterations=    15 aa     0.422356         1.64315       -0.529191    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58418871     iterations=    12 aa    -0.634314        0.781034       -0.560718    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78383831     iterations=    11 aa     0.788729       -0.488112        0.360574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45411901     iterations=    10 aa     0.209178       -0.179364        0.713279    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84909748     iterations=    16 aa     0.280833E-01    -1.05230         1.40373    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36839362     iterations=    11 aa      1.59862       -0.416886         2.38398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36839362     iterations=    11 aa    -0.378047        -1.14929       -0.366205    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84909748     iterations=    11 aa     -1.12290        0.297192        -1.98036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43127828     iterations=    10 aa      1.30777       -0.692340        -1.29140    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58418871     iterations=    17 aa     -1.06396       -0.463795         1.79833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56652381     iterations=     8 aa     -1.13454       -0.735940         1.37192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51938722     iterations=    14 aa     0.938295        0.210418E-01    -1.72765    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84909748     iterations=    24 aa      1.05371         1.92598        0.270234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44442089     iterations=     7 aa     0.145350         2.01461       -0.618348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43127828     iterations=    16 aa     0.169452         1.65596         1.91298    
guidesymopt> BEST orientation guidesym value     -20.84909748     for aa      1.053710925         1.925984376        0.2702339937     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2387068     RMS=    0.7626205982E-02
guidesymcheck> mean and sd:         0.4378923555        0.2712710025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.5092844887        1.5092844887       -3.6809818975
guidesymcheck> mean and sd:         0.4406468145        0.2408777376 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64055 E=    -120.263790794079     steps=   97 RMS= 0.61126E-02 Markov E=    -121.238706769920     t=     3860.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64056 E=    -120.006227584420     steps=  116 RMS= 0.77747E-02 Markov E=    -121.238706769920     t=     3860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64057 E=    -120.048912582471     steps=  115 RMS= 0.72436E-02 Markov E=    -121.238706769920     t=     3860.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64058 E=    -121.244289396758     steps=   84 RMS= 0.63715E-02 Markov E=    -121.238706769920     t=     3860.4
guidesymopt> initial guidesym value for identity orientation=    -20.47473649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60556418    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02827884     iterations=     7 aa     0.465062       -0.817908       -0.576613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66909145     iterations=    14 aa     -2.55419        0.846732        -1.08981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40077314     iterations=    20 aa    -0.673225         1.53489        0.506457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71424662     iterations=     9 aa    -0.136682         1.16797        0.984589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71424662     iterations=     9 aa     0.487193         1.01068       -0.208946E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02827884     iterations=     7 aa     -2.04955        -1.79980         1.35486    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02827884     iterations=    18 aa     0.200492         2.39783       -0.950285    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02827884     iterations=    22 aa     0.238695       -0.948025        -1.07487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41795725     iterations=    13 aa    -0.945585E-01    0.323333        -1.30862    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40077314     iterations=     8 aa     -2.33281       -0.279753         2.16579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54126364     iterations=     7 aa     0.876411        -1.91550        -1.18581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35350681     iterations=     9 aa     -1.44744        0.226128        -1.52353    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40774125     iterations=    11 aa     -1.13128         1.76289        0.431497    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02827884     iterations=     9 aa     -2.37201       -0.421034        0.956323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22604388     iterations=     8 aa    -0.555077         1.22600        0.620721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60919786     iterations=    22 aa     -2.25346        -1.59704        -1.82829    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02827884     iterations=    15 aa     -2.29189        0.252223        0.681456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66909145     iterations=     7 aa     0.439510        0.673557        0.960840E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54126364     iterations=    12 aa      1.84604        0.754837        0.820382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35350681     iterations=    14 aa      1.25071        -1.39792         2.47732    
guidesymopt> BEST orientation guidesym value     -21.02827884     for aa     -2.372007457       -0.4210335155        0.9563226255     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2442894     RMS=    0.6371495647E-02
guidesymcheck> mean and sd:         0.4564453108        0.3668393909 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.5848839234        1.5848839234       -3.9036293088
      31        1.6224171286        1.6224171286       -3.0985731244
guidesymcheck> suggest replacing atom       31 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64059 E=     -120.1681762777 steps=   71 RMS= 0.66836E-02                               t=     3860.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64060 E=     -120.9449936102 steps=  109 RMS= 0.75499E-02                               t=     3860.5
guidesymcheck> mean and sd:         0.4249897275        0.3073646650 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64061 E=    -119.722438202516     steps=   89 RMS= 0.64788E-02 Markov E=    -121.244289396758     t=     3860.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64062 E=    -119.952035494159     steps=  116 RMS= 0.60306E-02 Markov E=    -121.244289396758     t=     3860.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64063 E=    -119.959802143556     steps=   99 RMS= 0.78179E-02 Markov E=    -121.244289396758     t=     3860.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64064 E=    -120.685417690761     steps=   67 RMS= 0.69047E-02 Markov E=    -121.244289396758     t=     3860.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64065 E=    -120.487305438319     steps=   78 RMS= 0.61236E-02 Markov E=    -121.244289396758     t=     3860.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64066 E=    -121.237234421015     steps=   54 RMS= 0.77790E-02 Markov E=    -121.244289396758     t=     3860.8
guidesymopt> initial guidesym value for identity orientation=    -20.57964698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65582510    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47258998     iterations=     7 aa    -0.604145         2.01921        0.499546E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75582413     iterations=    10 aa      1.23092        0.315508        -1.54218    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80223546     iterations=    16 aa    -0.550482       -0.657389        0.353322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75582413     iterations=     6 aa     -1.50034        -1.39154       -0.479237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57227767     iterations=    17 aa      1.10656       -0.844399        -2.25182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54236378     iterations=    22 aa      1.98878         1.47633        -1.50262    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31048051     iterations=     7 aa     0.538036         1.23902       -0.829473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65091183     iterations=    16 aa     0.992011       -0.353368        -2.35892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65414975     iterations=    10 aa     -1.36097       -0.443324         1.90909    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65091183     iterations=     8 aa     0.979357       -0.238529        -2.17282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68032684     iterations=     7 aa    -0.578153         2.34078        -1.07897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39957123     iterations=     9 aa      2.86917        0.313988        0.341257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65582510     iterations=    14 aa    -0.549029E-01    0.332573E-01   -0.907894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65582510     iterations=     7 aa      3.07979       -0.986375E-02    0.833128E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65414975     iterations=    20 aa      1.73302       -0.954261        0.382725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57356920     iterations=    10 aa     -2.09424        -2.04577        -1.59466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57227767     iterations=     8 aa     0.903749        0.574016       -0.116909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13745336     iterations=     9 aa    -0.755935         1.83407        -1.43256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29523325     iterations=    15 aa     -1.18650       -0.975728         1.20863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37445624     iterations=    14 aa    -0.967266       -0.777222       -0.114718    
guidesymopt> BEST orientation guidesym value     -20.80223546     for aa    -0.5504823393       -0.6573887292        0.3533221526     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2372344     RMS=    0.7778974792E-02
guidesymcheck> mean and sd:         0.5107401138        0.3796118646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5252076559        0.4402331084 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64067 E=    -119.293713312378     steps=   82 RMS= 0.77832E-02 Markov E=    -121.237234421015     t=     3860.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64068 E=    -121.034734539713     steps=   62 RMS= 0.79446E-02 Markov E=    -121.237234421015     t=     3860.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64069 E=    -120.770622634212     steps=   75 RMS= 0.66714E-02 Markov E=    -121.237234421015     t=     3861.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64070 E=    -119.638355882066     steps=  123 RMS= 0.79409E-02 Markov E=    -121.237234421015     t=     3861.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64071 E=    -121.238676202234     steps=   99 RMS= 0.67978E-02 Markov E=    -121.237234421015     t=     3861.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64072 E=    -120.085916151281     steps=   76 RMS= 0.66080E-02 Markov E=    -121.238676202234     t=     3861.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64073 E=    -119.193377381177     steps=  114 RMS= 0.78099E-02 Markov E=    -121.238676202234     t=     3861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64074 E=    -120.555779496114     steps=   76 RMS= 0.69099E-02 Markov E=    -121.238676202234     t=     3861.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64075 E=    -119.903119798308     steps=   90 RMS= 0.77330E-02 Markov E=    -121.238676202234     t=     3861.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64076 E=    -121.238251247760     steps=   67 RMS= 0.71350E-02 Markov E=    -121.238676202234     t=     3861.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64077 E=    -120.560890033099     steps=   78 RMS= 0.61596E-02 Markov E=    -121.238251247760     t=     3861.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64078 E=    -121.200347768619     steps=   61 RMS= 0.50419E-02 Markov E=    -121.238251247760     t=     3861.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.53829906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69115374    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61260443     iterations=     8 aa     0.946051       -0.177966        -1.69295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33804333     iterations=     9 aa      1.25955         1.13337        0.917736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43225574     iterations=     9 aa     -1.18127         1.64969        0.247294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13338122     iterations=    14 aa     -1.62799       -0.833305        0.949557    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76544284     iterations=    22 aa      2.34102        -1.11896        -1.25026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69115374     iterations=     8 aa     0.151010E-01    0.132713        -2.87842    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76544284     iterations=    21 aa    -0.623212       -0.694109        0.153218E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24011296     iterations=    17 aa     0.684268       -0.654738       -0.302801E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78175469     iterations=    22 aa      2.09629        0.945157       -0.267108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65246132     iterations=    12 aa     0.217576        -2.34274        -1.27636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43225574     iterations=     7 aa      1.05002         1.95903        -1.10875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33804333     iterations=     8 aa    -0.643338        -1.67714         1.64699    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24011296     iterations=    16 aa      1.06497        0.698602         2.42101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28626353     iterations=    10 aa    -0.415782         1.75819        -2.02525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65240326     iterations=     6 aa    -0.120080        0.878318         1.44882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78175469     iterations=     9 aa      1.82384        -2.18604        -1.29963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51137609     iterations=     8 aa     0.587359         2.58606       -0.667483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58230766     iterations=    13 aa     0.651503         1.05947        -2.24114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47914020     iterations=    20 aa      2.40980        -1.61471       -0.318956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69115374     iterations=    15 aa     0.208956         3.14763        0.142873    
guidesymopt> BEST orientation guidesym value     -21.24011296     for aa      1.064968203        0.6986022168         2.421011715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2003478     RMS=    0.5041882967E-02
guidesymcheck> mean and sd:         0.4059737527        0.3402399270 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.5070595347        1.5070595347       -3.6571884047
      62        1.6299846453        1.6299846453       -3.3613452560
guidesymcheck> suggest replacing atom       62 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64079 E=     -120.1417238282 steps=   97 RMS= 0.70439E-02                               t=     3861.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64080 E=     -120.3462358521 steps=   80 RMS= 0.68198E-02                               t=     3861.5
guidesymcheck> mean and sd:         0.3865571229        0.3068845967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.3852707689        2.2469191844       -2.6751590536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64081 E=    -118.899742693128     steps=   92 RMS= 0.65689E-02 Markov E=    -121.200347768619     t=     3861.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64082 E=    -120.693643907550     steps=   89 RMS= 0.72310E-02 Markov E=    -121.200347768619     t=     3861.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64083 E=    -120.414059027935     steps=   62 RMS= 0.70856E-02 Markov E=    -121.200347768619     t=     3861.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64084 E=    -120.400525434445     steps=   75 RMS= 0.78511E-02 Markov E=    -121.200347768619     t=     3861.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64085 E=    -120.450971345096     steps=   62 RMS= 0.64974E-02 Markov E=    -121.200347768619     t=     3861.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64086 E=    -121.246858450030     steps=   62 RMS= 0.67467E-02 Markov E=    -121.200347768619     t=     3861.8
guidesymopt> initial guidesym value for identity orientation=    -20.42431577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56302788    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56302788     iterations=    11 aa      3.03521        0.267160        0.581521E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65455780     iterations=    13 aa      2.40214       -0.718334        -1.12593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56302788     iterations=    14 aa      1.76347         2.55848        0.150538    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55876388     iterations=    11 aa    -0.228482        0.922776         1.67412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57063185     iterations=    17 aa    -0.923655        0.584331       -0.363799    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39663519     iterations=     8 aa     -1.10738       -0.687799        -2.25478    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46939868     iterations=    14 aa      2.36145        0.330811         1.11057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39663519     iterations=    13 aa      1.12249       -0.371071         1.80961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40214589     iterations=     6 aa     0.140992        -1.10615       -0.511433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38441694     iterations=     9 aa     -1.20307         1.85609        -1.70070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54805481     iterations=    21 aa     -2.08084         1.83386        -1.25154    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65455780     iterations=    19 aa      2.30251        0.315639       -0.740014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55876388     iterations=    13 aa      1.15318        -2.31435         1.02927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35810977     iterations=     7 aa     0.231344       -0.721405        -1.65020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56302788     iterations=     9 aa    -0.601742E-01   -0.135503         2.89683    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29551453     iterations=    12 aa     -1.48096        0.610208       -0.814436    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68688035     iterations=    20 aa     0.936251       -0.997408         2.97286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38441694     iterations=     9 aa     -1.81001        0.365904       -0.697424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23587824     iterations=     9 aa     -1.10845         1.24749         1.65077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65455780     iterations=    10 aa     -1.02447       -0.317183E-01    -1.46794    
guidesymopt> BEST orientation guidesym value     -20.68688035     for aa     0.9362513588       -0.9974075278         2.972859575     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2468585     RMS=    0.6746676134E-02
guidesymcheck> mean and sd:         0.5112399253        0.3691437513 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5304556809        0.4111624034 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64087 E=    -120.809403795031     steps=   76 RMS= 0.73152E-02 Markov E=    -121.246858450030     t=     3861.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64088 E=    -121.246150932122     steps=   61 RMS= 0.67035E-02 Markov E=    -121.246858450030     t=     3861.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64089 E=    -120.528087994391     steps=   75 RMS= 0.77383E-02 Markov E=    -121.246150932122     t=     3861.9
guidesymopt> initial guidesym value for identity orientation=    -20.42476748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46113054    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85255050     iterations=    15 aa     0.904265       -0.742589        -2.45081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68784922     iterations=    17 aa    -0.456247       -0.845673        0.454552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51688823     iterations=     9 aa      2.04730        0.313968       -0.777032    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46193425     iterations=    12 aa    -0.317633       -0.208226         1.24851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71664834     iterations=     9 aa    -0.745815       -0.755454         2.56780    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44112746     iterations=     7 aa     0.733908        0.500792        -2.72212    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49022668     iterations=    15 aa    -0.702815         1.15450         1.76812    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40272542     iterations=     9 aa     -1.59600       -0.108728        0.418839E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48540224     iterations=     9 aa      1.14724       -0.907182         1.19636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51688823     iterations=    10 aa     -1.27609        0.445887E-01    -1.39867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44618489     iterations=    13 aa    -0.406536        -1.16500        -1.33897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49642738     iterations=     7 aa     -1.13904       -0.885953         1.41929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49642738     iterations=     9 aa     -1.00504        -1.14413         1.72203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62333405     iterations=    15 aa     0.205325       -0.186966        0.726655    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85255050     iterations=    16 aa      1.15904        -2.44259         1.22898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68784922     iterations=    10 aa     -1.09278        0.814275        -2.63065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68784922     iterations=    13 aa     0.737485         2.10089        0.450559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49309672     iterations=     7 aa      1.15506       -0.106486         2.17475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48207318     iterations=    12 aa     -1.91338        -1.85440        -1.47806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48207318     iterations=     9 aa     0.522220         1.12185        -1.98688    
guidesymopt> BEST orientation guidesym value     -20.85255050     for aa     0.9042646146       -0.7425894303        -2.450814625     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5280880     RMS=    0.7738268237E-02
guidesymcheck> mean and sd:         0.4732245724        0.3538252816 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6612389047        1.6612389047       -3.5728918273
guidesymcheck> mean and sd:         0.5132012941        0.4563465178 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.9622607123        2.0915105408       -2.8221042630
      58        2.2813831062        3.1363567302       -3.5659311886
guidesymcheck> suggest replacing atom       58 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64090 E=     -120.5297663346 steps=   47 RMS= 0.55437E-02                               t=     3862.0
guidesymcheck> suggest replacing atom       31 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64091 E=     -119.9104628154 steps=   68 RMS= 0.77180E-02                               t=     3862.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64092 E=    -118.770540824878     steps=   77 RMS= 0.73106E-02 Markov E=    -120.528087994391     t=     3862.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64093 E=    -120.220389970241     steps=  112 RMS= 0.57677E-02 Markov E=    -120.528087994391     t=     3862.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64094 E=    -120.077244851473     steps=   93 RMS= 0.65451E-02 Markov E=    -120.528087994391     t=     3862.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64095 E=    -119.798449320822     steps=   97 RMS= 0.61954E-02 Markov E=    -120.528087994391     t=     3862.3
guidesymopt> initial guidesym value for identity orientation=    -20.21127606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77344090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32079354     iterations=    16 aa     -1.60548        -2.72645       -0.112290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73558784     iterations=    23 aa    -0.314401        0.989470       -0.976439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32079354     iterations=     8 aa     -2.01641         2.48301        0.762682E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32472647     iterations=     9 aa     0.145935E-01    -2.02126        0.836296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35029662     iterations=     8 aa    -0.776181        0.933883        -2.48619    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77344090     iterations=     9 aa     0.333561        0.943926        -2.02146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27376294     iterations=    11 aa      1.72574         1.05661         1.10322    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05550027     iterations=    10 aa     0.411410       -0.624631         1.45079    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28272777     iterations=    10 aa     0.777476         1.45220         1.90097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68017635     iterations=    13 aa    -0.519933        -1.09972        -2.17056    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67241504     iterations=    12 aa    -0.554330        -3.23989         1.42177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70768017     iterations=     8 aa     -1.11065       -0.105769         1.27905    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74526449     iterations=    13 aa    -0.710213        -2.15345        0.598881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11846071     iterations=    12 aa     0.787368        0.443891         1.13130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02535339     iterations=     8 aa    -0.846881        -1.06020        -1.45526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02535339     iterations=     9 aa      1.62200         1.44802        -1.28604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70768017     iterations=    25 aa      1.92202         1.66521         1.39921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35427431     iterations=     9 aa      2.37949         1.52278        -1.02321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48071066     iterations=    11 aa     -1.11815        0.822232        -2.65036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27574932     iterations=     7 aa      1.90746        -1.48034        -1.25033    
guidesymopt> BEST orientation guidesym value     -20.77344090     for aa    -0.2513998423        0.8137158707       -0.8369230913     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7984493     RMS=    0.6195401225E-02
guidesymcheck> mean and sd:         0.4776180069        0.3588568661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9493522518        1.9493522518       -3.0545360794
guidesymcheck> mean and sd:         0.4755279433        0.3512759740 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6720193247        2.5470145658       -3.0427245278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64096 E=    -119.500324579187     steps=   73 RMS= 0.77414E-02 Markov E=    -119.798449320822     t=     3862.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64097 E=    -119.525364581498     steps=  109 RMS= 0.66689E-02 Markov E=    -119.798449320822     t=     3862.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64098 E=    -119.448515516952     steps=  137 RMS= 0.72009E-02 Markov E=    -119.798449320822     t=     3862.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64099 E=    -119.768267876288     steps=  108 RMS= 0.71443E-02 Markov E=    -119.798449320822     t=     3862.5
guidesymopt> initial guidesym value for identity orientation=    -20.27515945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66512568    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66512568     iterations=    11 aa      2.29610        0.701886         1.07618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09615152     iterations=    10 aa      2.18505        -1.77375       -0.339922    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77166114     iterations=    14 aa    -0.432631        0.655645       -0.390376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30870209     iterations=    15 aa      1.85312       -0.560359       -0.453806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19198821     iterations=    10 aa    -0.890361       -0.159573       -0.533211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39678398     iterations=    13 aa      3.02897       -0.700071       -0.168489    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87135790     iterations=    14 aa     -1.85970        -1.22490       -0.291738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17678959     iterations=    16 aa     -2.11652        -1.04586        0.541560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61708828     iterations=    12 aa    -0.544505        -1.12875        -2.20090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08427543     iterations=     8 aa     -1.35530       -0.110397        -2.08410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39678398     iterations=    19 aa      2.82044         1.17062       -0.109562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28528211     iterations=     6 aa     -1.07931        0.818031        -1.92613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61708828     iterations=     8 aa     -2.31581       -0.894329         1.22136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97111986     iterations=    12 aa      1.25069        -1.88003        0.586715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63926126     iterations=    13 aa     0.890547       -0.659244        -2.12205    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14909141     iterations=    16 aa     0.516179E-01     1.49654       -0.263496    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.87135790     iterations=    16 aa     -1.92007        -1.13979       -0.342738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61708828     iterations=    10 aa      2.27310         1.75410        -1.52694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66512568     iterations=    18 aa     -1.02164        0.131299         1.05928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52501970     iterations=    12 aa      2.08176        -2.07487        -1.29500    
guidesymopt> BEST orientation guidesym value     -20.87135790     for aa     -1.859703094        -1.224901559       -0.2917383534     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7682679     RMS=    0.7144334539E-02
guidesymcheck> mean and sd:         0.4565966075        0.3592849646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.7009548127        1.7009548127       -3.0543418159
guidesymcheck> mean and sd:         0.4394569519        0.3713461062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.3471253558        3.3442573203       -3.5177962438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64100 E=    -119.233628585444     steps=  109 RMS= 0.72049E-02 Markov E=    -119.768267876288     t=     3862.6
guidesymopt> initial guidesym value for identity orientation=    -20.23688063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77434777    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33254241     iterations=    18 aa     -1.00779       -0.583292        0.816024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77434777     iterations=    10 aa     0.188583       -0.975877       -0.793149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76551121     iterations=    24 aa     0.427112         1.33949        -1.95322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10645086     iterations=    10 aa     -1.97425         2.32200       -0.714473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09709808     iterations=    11 aa    -0.268722E-02    0.498915         2.95187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79337151     iterations=    15 aa     0.608746         2.06896        0.582114    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93049021     iterations=    15 aa      1.01782       -0.973883        -2.74731    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94158283     iterations=    11 aa     -2.34499        0.550492E-01   -0.530574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22622216     iterations=     6 aa    -0.126776         1.73083         1.34300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46359305     iterations=    10 aa     -1.37033         1.30639       -0.922197    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32394869     iterations=     7 aa    -0.712093        -1.36578         1.54882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61311253     iterations=    14 aa      1.07823        0.827501        -3.11974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79337151     iterations=    18 aa     -1.10188       -0.153605        -1.18382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24798645     iterations=     8 aa    -0.616295        -2.24725       -0.311478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32898670     iterations=    11 aa      1.40572        -2.84473       -0.140396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15139049     iterations=     6 aa     -2.19238       -0.407425        -1.32695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93049021     iterations=    13 aa    -0.645949         1.08900         2.39872    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32898670     iterations=    27 aa    -0.144415E-01   -0.997582E-01     1.18888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93049021     iterations=    10 aa     -1.46127        -1.63835        0.735844E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93049021     iterations=    18 aa      1.09304       -0.437710        -2.10429    
guidesymopt> BEST orientation guidesym value     -20.94158283     for aa     -2.344986388        0.5504919504E-01   -0.5305743757     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.2336286     RMS=    0.7204906369E-02
guidesymcheck> mean and sd:         0.4227107535        0.3269725281 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4300760603        1.4300760603       -3.4018188443
guidesymcheck> mean and sd:         0.4706947286        0.3864386809 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64101 E=    -119.672852427890     steps=  122 RMS= 0.79522E-02 Markov E=    -119.233628585444     t=     3862.8
guidesymopt> initial guidesym value for identity orientation=    -20.41139828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88946281    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94752683     iterations=    12 aa     0.109598       -0.960534        -1.08168    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88946281     iterations=    30 aa     0.393047         2.22287        0.818859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86109111     iterations=    10 aa     -1.11830        0.800857        -1.84901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32741831     iterations=     7 aa      1.47909        0.471201        -1.04849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88946281     iterations=    13 aa     -1.05090        0.863144        -2.42121    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94752683     iterations=    18 aa      2.51245         1.53250        -1.43422    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94752683     iterations=    13 aa     -2.08437        0.908219        0.499657    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88946281     iterations=    27 aa     0.208825        -1.18845         1.92610    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97262185     iterations=    13 aa    -0.399914        -2.28277        -1.03877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94752683     iterations=     8 aa    -0.757401       -0.982721        -2.45858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91443897     iterations=    15 aa    -0.822088         1.97718       -0.476864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36878822     iterations=    11 aa     -2.25599       -0.766662        0.361086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86109111     iterations=    11 aa     -1.13577       -0.248711       -0.403112    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97262185     iterations=    15 aa      2.31867        0.455128         1.13039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86109111     iterations=    11 aa     0.680371E-01     2.28307         1.32296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42475937     iterations=    10 aa      1.04922        -2.98238       -0.400305E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97262185     iterations=    15 aa      2.26922       -0.342998E-01    0.922640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42979942     iterations=     9 aa     -1.11862         1.30788        -1.39631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88946281     iterations=    19 aa      1.74249         1.23779       -0.671069E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30712556     iterations=     8 aa     -1.23398         2.14023        0.586483    
guidesymopt> BEST orientation guidesym value     -20.97262185     for aa    -0.3999140531        -2.282767611        -1.038774914     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6728524     RMS=    0.7952227803E-02
guidesymcheck> mean and sd:         0.4463245196        0.2979311749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4519401051        1.4519401051       -3.4421011670
guidesymcheck> mean and sd:         0.4296199139        0.2818192585 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.3285444376        1.5111159940       -3.4520611903
      62        1.4374831264        1.4759806494       -3.6670470901
guidesymcheck> suggest replacing atom       62 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64102 E=     -118.3588866713 steps=   50 RMS= 0.78217E-02                               t=     3862.8
guidesymcheck> suggest replacing atom       48 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64103 E=     -118.9841138356 steps=  117 RMS= 0.70990E-02                               t=     3862.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64104 E=    -118.573144085781     steps=  154 RMS= 0.78331E-02 Markov E=    -119.672852427890     t=     3863.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64105 E=    -118.839527186498     steps=  118 RMS= 0.66463E-02 Markov E=    -119.672852427890     t=     3863.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64106 E=    -119.736571617384     steps=   95 RMS= 0.66716E-02 Markov E=    -119.672852427890     t=     3863.1
guidesymopt> initial guidesym value for identity orientation=    -20.40257242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87553513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35091539     iterations=     9 aa    -0.399341        -1.67720         2.30229    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46251403     iterations=    14 aa     0.911485         1.44941       -0.431790    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96773704     iterations=     8 aa     0.684106E-01     1.15301        -1.48163    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01084885     iterations=    16 aa      1.34099         2.16618        -1.23442    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.01084885     iterations=    12 aa     -2.36163        -1.16273         1.32420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96773704     iterations=    13 aa    -0.247329        -2.26942       -0.999374    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38251114     iterations=    11 aa      2.38109         1.36715        0.142382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32954751     iterations=     9 aa      1.23787        0.561779        0.936668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79250145     iterations=    10 aa    -0.339655E-01    0.977193         1.35765    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01084885     iterations=     9 aa     -2.38506       -0.404716E-01    0.974071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83295665     iterations=    19 aa      1.70382         1.29117       -0.205230    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96773704     iterations=    12 aa     -1.13381        0.593667E-01     1.36067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71264437     iterations=     7 aa      1.96560        0.209985       -0.451763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79250145     iterations=     8 aa     -2.12002       -0.880198       -0.510133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47841283     iterations=    13 aa     -1.86543       -0.648474        -1.70702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43399306     iterations=    11 aa     0.572681         1.45500       -0.888588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46251403     iterations=     8 aa      1.48104         1.02926        -1.01676    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79250145     iterations=    12 aa     -2.45032        0.733231        -1.13103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96773704     iterations=     9 aa      1.92889       -0.912037        0.435698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55429428     iterations=    11 aa     -1.34829        0.666418        -1.19688    
guidesymopt> BEST orientation guidesym value     -21.01084885     for aa     -2.385057416       -0.4047160184E-01    0.9740712191     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7365716     RMS=    0.6671588454E-02
guidesymcheck> mean and sd:         0.4518061368        0.3437404111 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.6935783250        1.6935783250       -3.2049664113
      10        1.8396178003        1.8396178003       -3.1496537654
guidesymcheck> suggest replacing atom       10 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64107 E=     -119.4881980407 steps=   55 RMS= 0.74743E-02                               t=     3863.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64108 E=     -119.1694292831 steps=   63 RMS= 0.75014E-02                               t=     3863.2
guidesymcheck> mean and sd:         0.4361390271        0.2903992951 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64109 E=    -119.876257844147     steps=   95 RMS= 0.79234E-02 Markov E=    -119.736571617384     t=     3863.3
guidesymopt> initial guidesym value for identity orientation=    -20.29406819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71834145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39056833     iterations=     9 aa      1.88993        -1.12263         2.00121    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84569013     iterations=    11 aa     -1.51211        -1.50939        0.177310    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92398024     iterations=     6 aa     -1.11052       -0.360997         2.33422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26007608     iterations=    22 aa     -1.57652        0.908412        -1.27690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78647707     iterations=    19 aa     0.810086E-02     2.00740        -1.06217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91588513     iterations=    13 aa      1.93587         1.27578       -0.314239    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.92398024     iterations=    10 aa      1.67926        -1.51301        0.244137    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11249764     iterations=    25 aa    -0.432448        -1.10730        -2.00286    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42243614     iterations=    11 aa     -1.47726       -0.920109       -0.460889    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58605265     iterations=    19 aa     -1.77855        0.833488         1.61683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87120950     iterations=     7 aa    -0.900302        0.473877        0.523488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48192854     iterations=     9 aa     0.198000        0.152989        -1.78273    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11249764     iterations=    11 aa      1.00081       -0.248971         1.08477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41482138     iterations=    10 aa     -1.34384       -0.243139       -0.597368E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11249764     iterations=    14 aa     -2.21822        -1.46041         1.39340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32550592     iterations=     8 aa     -1.70317       -0.117122        -2.69630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26007608     iterations=     7 aa     0.316274         1.71950         1.63919    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92398024     iterations=    11 aa     0.651534        0.934870        -2.23472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41482138     iterations=    15 aa      1.16076        -1.80401        -1.63425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43015497     iterations=     8 aa    -0.667831E-01    -2.66563       -0.209212    
guidesymopt> BEST orientation guidesym value     -21.11249764     for aa     -2.218216815        -1.460412754         1.393395757     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8762578     RMS=    0.7923427491E-02
guidesymcheck> mean and sd:         0.4148390922        0.2959313611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.3348732094        1.3348732094       -3.3750039605
guidesymcheck> mean and sd:         0.4040094314        0.2795281944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.3366393999        2.2787113165       -3.8342171307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64110 E=    -119.878145684207     steps=   54 RMS= 0.53232E-02 Markov E=    -119.876257844147     t=     3863.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64111 E=    -119.877573894343     steps=   75 RMS= 0.65764E-02 Markov E=    -119.878145684207     t=     3863.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64112 E=    -119.832168021624     steps=  103 RMS= 0.79295E-02 Markov E=    -119.877573894343     t=     3863.5
guidesymopt> initial guidesym value for identity orientation=    -20.45534462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07173498    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88389625     iterations=    16 aa     0.915639       -0.348159        0.917317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41256270     iterations=    14 aa    -0.591019       -0.291374E-01     1.81460    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07173498     iterations=     9 aa     -1.84936        -1.27175       -0.271774    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.07173498     iterations=    14 aa     0.976698        0.141450        -1.31058    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07173498     iterations=     6 aa      1.08395       -0.557913        -2.41524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95716485     iterations=    18 aa     0.591015        -2.17293       -0.698805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88389625     iterations=    14 aa     -1.88907         1.16728        0.341866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.95716485     iterations=     7 aa     0.316769        -2.27079       -0.831394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51773037     iterations=     6 aa      1.09717        -1.31936        -1.43757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57376808     iterations=     8 aa     0.599579        -1.73805         2.35468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88389625     iterations=     7 aa      1.27403         2.21874        -1.22886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32328170     iterations=    10 aa     -1.18199        -1.00390        -2.02834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95716485     iterations=    12 aa      1.85174        -1.12603        0.157302    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07173498     iterations=    13 aa     -1.98444         2.11794        -1.41484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03636735     iterations=    20 aa      2.24218        -1.52743        -1.24639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27577799     iterations=    15 aa      1.46956        0.186850       -0.942760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67287988     iterations=    15 aa     0.727782        -1.45262         2.65924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27577799     iterations=     8 aa     -1.71180         1.43503        -1.87790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54174184     iterations=     7 aa    -0.132570       -0.693464        -1.36809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12146758     iterations=     7 aa     0.856812       -0.840210         1.33674    
guidesymopt> BEST orientation guidesym value     -21.07173498     for aa     -1.984438432         2.117942350        -1.414837572     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8321680     RMS=    0.7929477393E-02
guidesymcheck> mean and sd:         0.4717392659        0.3415614505 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.5587292881        1.5587292881       -3.4583962010
       7        1.5714469479        1.5714469479       -3.6707271367
guidesymcheck> suggest replacing atom        7 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64113 E=     -118.1723102168 steps=   97 RMS= 0.72549E-02                               t=     3863.6
guidesymcheck> suggest replacing atom       31 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64114 E=     -119.2384672780 steps=   65 RMS= 0.78770E-02                               t=     3863.7
guidesymcheck> mean and sd:         0.4561040341        0.3156469641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5228028123        2.0409150031       -3.0064981389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64115 E=    -119.560761730187     steps=   85 RMS= 0.74936E-02 Markov E=    -119.832168021624     t=     3863.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64116 E=    -119.223729324075     steps=   94 RMS= 0.72262E-02 Markov E=    -119.832168021624     t=     3863.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64117 E=    -119.923676631761     steps=   78 RMS= 0.77051E-02 Markov E=    -119.832168021624     t=     3863.8
guidesymopt> initial guidesym value for identity orientation=    -20.45043249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45520709    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.08695449     iterations=    16 aa    -0.552204E-01    0.995600         1.49201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56416766     iterations=     9 aa      1.02227         1.39305        -1.00059    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08695449     iterations=     8 aa     0.166386        0.932062         1.06599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17550118     iterations=    11 aa      1.79767        0.763686        0.290982    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08695449     iterations=    21 aa      1.02211       -0.892805E-01    -1.67667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20403275     iterations=     8 aa      2.31288        -1.30544       -0.678490E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24483253     iterations=    11 aa     0.411611         2.31149       -0.219057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56416766     iterations=     8 aa    -0.752911        -1.38034       -0.838610    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38586737     iterations=    15 aa      2.76933       -0.632263       -0.221940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87730765     iterations=    13 aa      1.57908        -1.44844        0.448897E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32521381     iterations=    17 aa      1.69482        -2.02887       -0.132139E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32521381     iterations=    11 aa    -0.523348        0.108165         1.27417    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81167789     iterations=    23 aa      2.48193         1.54773        -1.47623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35673628     iterations=     8 aa     0.810153         2.41231       -0.304309    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38131154     iterations=    16 aa     0.384920       -0.879558        -2.80455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15098694     iterations=     6 aa    -0.500772         1.49784        -2.04637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81167789     iterations=    10 aa      1.07370        0.384682E-01     1.64954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56416766     iterations=    14 aa      1.54388       -0.849237         1.61090    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08695449     iterations=    29 aa     -1.10231         3.06236        -1.39570    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35673628     iterations=    19 aa    -0.611399       -0.423449        -1.96377    
guidesymopt> BEST orientation guidesym value     -21.08695449     for aa    -0.5522035420E-01    0.9956004111         1.492009174     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9236766     RMS=    0.7705100753E-02
guidesymcheck> mean and sd:         0.4285405396        0.2943141617 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221041542        0.2999293570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4208142267        1.6081451564       -3.2070815815
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64118 E=    -119.400777543573     steps=   63 RMS= 0.55478E-02 Markov E=    -119.923676631761     t=     3863.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64119 E=    -120.336403093444     steps=  320 RMS= 0.66359E-02 Markov E=    -119.923676631761     t=     3864.1
guidesymopt> initial guidesym value for identity orientation=    -19.80107009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54003426    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21946032     iterations=     9 aa     -1.67626         2.43875       -0.381542E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21946032     iterations=     9 aa     0.128215       -0.130708        0.318082    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54003426     iterations=     9 aa     -1.12393        -1.93362        0.312339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94977569     iterations=    11 aa      2.26260        0.715076       -0.937415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88005607     iterations=    12 aa    -0.480562       -0.738947         2.75149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90407139     iterations=    11 aa     -2.58262        -1.02556        -1.00120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88310555     iterations=     8 aa     -1.30177        0.442734        0.489186    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54003426     iterations=    15 aa    -0.829410         1.04358         2.66946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47263883     iterations=    20 aa     -1.02617        0.102078        -1.53146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50691744     iterations=     9 aa    -0.867760        -1.16609        -2.31347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21946032     iterations=    14 aa     0.103869       -0.149844       -0.202402E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50691744     iterations=    12 aa     0.317864        -1.07764       -0.723401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98137519     iterations=     8 aa      1.42469        0.641316         1.01054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12268640     iterations=     8 aa      1.43464        -1.08719         1.42371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31762994     iterations=    13 aa     0.685133         1.97132        0.386546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12268640     iterations=    18 aa     0.205111        -1.58514        0.232004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23556861     iterations=    17 aa      1.48176        -1.80193        0.101209    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54003426     iterations=    18 aa     -1.88646        -1.18408       -0.219211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31762994     iterations=    11 aa     -1.31281        0.595580        -2.35182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98137519     iterations=    11 aa      1.46763       -0.180807        0.136602    
guidesymopt> BEST orientation guidesym value     -20.54003426     for aa     -1.886458863        -1.184082536       -0.2192109316     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3364031     RMS=    0.6635926243E-02
guidesymcheck> mean and sd:         0.4962529110        0.3483287804 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4699561790        0.3204610181 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64120 E=    -119.779454285450     steps=  138 RMS= 0.65604E-02 Markov E=    -120.336403093444     t=     3864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64121 E=    -118.912854467785     steps=   87 RMS= 0.76894E-02 Markov E=    -120.336403093444     t=     3864.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64122 E=    -120.025713187627     steps=   64 RMS= 0.73297E-02 Markov E=    -120.336403093444     t=     3864.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64123 E=    -120.063853763294     steps=   71 RMS= 0.64561E-02 Markov E=    -120.336403093444     t=     3864.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64124 E=    -119.566156875893     steps=   94 RMS= 0.74016E-02 Markov E=    -120.336403093444     t=     3864.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64125 E=    -119.894131220841     steps=  131 RMS= 0.54682E-02 Markov E=    -120.336403093444     t=     3864.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64126 E=    -120.336097461054     steps=   70 RMS= 0.62448E-02 Markov E=    -120.336403093444     t=     3864.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64127 E=    -119.749400638594     steps=   57 RMS= 0.64474E-02 Markov E=    -120.336097461054     t=     3864.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64128 E=    -119.622093395214     steps=   70 RMS= 0.77553E-02 Markov E=    -120.336097461054     t=     3864.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64129 E=    -119.688967389733     steps=   94 RMS= 0.70272E-02 Markov E=    -120.336097461054     t=     3864.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64130 E=    -119.394229680439     steps=  163 RMS= 0.76520E-02 Markov E=    -120.336097461054     t=     3864.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64131 E=    -119.863086994002     steps=  101 RMS= 0.79368E-02 Markov E=    -120.336097461054     t=     3864.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64132 E=    -118.329671198664     steps=   74 RMS= 0.60470E-02 Markov E=    -120.336097461054     t=     3864.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64133 E=    -119.762258979192     steps=   47 RMS= 0.68072E-02 Markov E=    -120.336097461054     t=     3864.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64134 E=    -119.718870660386     steps=  133 RMS= 0.76348E-02 Markov E=    -120.336097461054     t=     3864.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64135 E=    -120.127833315427     steps=   88 RMS= 0.76546E-02 Markov E=    -120.336097461054     t=     3865.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64136 E=    -119.877166993084     steps=   79 RMS= 0.65761E-02 Markov E=    -120.336097461054     t=     3865.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64137 E=    -119.867369167227     steps=  132 RMS= 0.79508E-02 Markov E=    -120.336097461054     t=     3865.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64138 E=    -118.635570943898     steps=  126 RMS= 0.70976E-02 Markov E=    -120.336097461054     t=     3865.2
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64139 E=    -118.939896075293     steps=  105 RMS= 0.79101E-02 Markov E=    -120.336097461054     t=     3865.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64140 E=    -119.035244695783     steps=  114 RMS= 0.78675E-02 Markov E=    -120.336097461054     t=     3865.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64141 E=    -118.863184166132     steps=  125 RMS= 0.75290E-02 Markov E=    -120.336097461054     t=     3865.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64142 E=    -119.852054968689     steps=  145 RMS= 0.62961E-02 Markov E=    -120.336097461054     t=     3865.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64143 E=    -119.868088670662     steps=   53 RMS= 0.78969E-02 Markov E=    -120.336097461054     t=     3865.5
guidesymopt> initial guidesym value for identity orientation=    -19.75619312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39488797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39478800     iterations=    15 aa    -0.394490        0.744380       -0.183827    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39478800     iterations=    21 aa      2.56312        0.668380         1.12084    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46500623     iterations=    15 aa    -0.228621         2.05575       -0.699370    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39478800     iterations=    13 aa    -0.592609E-01    0.875958       -0.971116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39488797     iterations=    23 aa    -0.849863         2.16886         1.22112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30809594     iterations=     7 aa      1.43447        -1.64081       -0.191778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01443616     iterations=    12 aa     0.943901         2.44854       -0.871266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95397686     iterations=    11 aa     -1.01604        -1.12320       -0.853411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29721710     iterations=    22 aa     0.223493        -2.64328         1.09334    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57157049     iterations=    19 aa     0.133368        -2.38078        0.930493    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57157049     iterations=    15 aa     0.978901        0.148282        -1.09716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39478800     iterations=    12 aa    -0.744341        0.446854        0.835615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39478800     iterations=    18 aa      2.20216       -0.899778        0.598882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46500623     iterations=    11 aa      1.99818         1.67821        -1.67990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93953552     iterations=     7 aa    -0.888162        0.236755         2.26521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87774668     iterations=     6 aa     -1.32468       -0.210546        -2.13029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98174062     iterations=    10 aa     0.663893         2.78893        0.110045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46500623     iterations=     8 aa     0.794782       -0.826137        0.182493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30809594     iterations=     8 aa    -0.956920        0.269959        0.752302    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84677630     iterations=     9 aa     0.307163        0.850377E-01    -3.08491    
guidesymopt> BEST orientation guidesym value     -20.57157049     for aa     0.9789008074        0.1482822211        -1.097164371     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8680887     RMS=    0.7896898012E-02
guidesymcheck> mean and sd:         0.4630187188        0.3350792854 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4979802569        0.3613885305 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64144 E=    -120.334306109417     steps=  135 RMS= 0.50297E-02 Markov E=    -119.868088670662     t=     3865.6
guidesymopt> initial guidesym value for identity orientation=    -20.09622518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01860161    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85063087     iterations=    16 aa    -0.561099        -2.37533        0.427365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01860161     iterations=    14 aa      1.04700       -0.101706        -1.58381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88326532     iterations=    13 aa     -1.04592         1.01112        -2.74684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79407650     iterations=    11 aa      2.26762        0.964104         1.10082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13791230     iterations=     9 aa    -0.806523        -3.02504       -0.215550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88326532     iterations=    16 aa    -0.977655         2.30590         1.23040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51703687     iterations=     9 aa     -2.01738       -0.357361         1.10160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88326532     iterations=     9 aa     -1.11815        0.265129        -1.84500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14347227     iterations=     8 aa     -2.75486        -1.18250        0.592944E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88326532     iterations=     9 aa     -1.05867       -0.542890E-01    -1.33837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72051414     iterations=    22 aa     0.906474       -0.282682        0.903766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27792502     iterations=     9 aa     -1.25192        0.540017        0.413023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32131954     iterations=    10 aa     0.677334         1.80583         2.19132    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01860161     iterations=    13 aa     0.992344        0.114221        -1.19989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72051414     iterations=    11 aa     -2.21605        -1.51454         1.29901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32131954     iterations=    10 aa     0.472820         1.98514         2.34347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72051414     iterations=    15 aa     0.324778       -0.883682       -0.795726    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01860161     iterations=    13 aa      1.07257       -0.469741        -2.14532    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36214156     iterations=    13 aa      1.37074        -1.21570         1.22333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32131954     iterations=     6 aa    -0.364940        -1.99993        -2.33410    
guidesymopt> BEST orientation guidesym value     -21.01860161     for aa      1.072569345       -0.4697409521        -2.145321413     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3343061     RMS=    0.5029697931E-02
guidesymcheck> mean and sd:         0.4197021883        0.2614601208 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4291322687        0.2766647067 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3144511886        1.6100608804       -3.2737992640
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64145 E=    -120.332665494844     steps=   73 RMS= 0.66061E-02 Markov E=    -120.334306109417     t=     3865.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64146 E=    -119.120658332829     steps=   74 RMS= 0.63637E-02 Markov E=    -120.332665494844     t=     3865.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64147 E=    -119.774961083026     steps=   70 RMS= 0.47598E-02 Markov E=    -120.332665494844     t=     3865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64148 E=    -120.127220945604     steps=   56 RMS= 0.42671E-02 Markov E=    -120.332665494844     t=     3865.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64149 E=    -120.120258311660     steps=   94 RMS= 0.52318E-02 Markov E=    -120.332665494844     t=     3865.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64150 E=    -120.033005762998     steps=   69 RMS= 0.69123E-02 Markov E=    -120.332665494844     t=     3865.9
guidesymopt> initial guidesym value for identity orientation=    -20.06897408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89627339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16224492     iterations=     6 aa      1.47124         1.86731         1.23733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70706433     iterations=    16 aa      1.01732        0.390338         1.98365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16224492     iterations=     9 aa      1.47151        -1.60518       -0.751612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28506467     iterations=    10 aa     0.988229       -0.476511       -0.231042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23519274     iterations=    13 aa    -0.674440         1.19243       -0.707050    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24605392     iterations=    16 aa     0.390637       -0.503774         2.60114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28506467     iterations=    14 aa     -1.67761         1.21024       -0.377602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73262103     iterations=    14 aa     -1.01471       -0.274085        -1.01801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45325254     iterations=    12 aa     -1.18638        0.350335        -2.73380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19846097     iterations=    12 aa     -2.64121        -1.15649        0.349743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70706433     iterations=    10 aa     -1.34208         1.80656       -0.237204    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40626590     iterations=    10 aa     -1.39808         1.02292       -0.675984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70706433     iterations=    10 aa     0.786055       -0.452358        0.354156    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19846097     iterations=     7 aa     -1.32821         2.54228       -0.319523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70706433     iterations=    12 aa     0.915845       -0.201059        0.922206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43206967     iterations=    16 aa    -0.594831        -2.00385        0.355363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70706433     iterations=    22 aa     -2.30163        -1.09889         1.13101    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89627339     iterations=    21 aa     -1.49838        -1.62955        0.579416E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70706433     iterations=    18 aa     0.997814        0.102804         1.50786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03015036     iterations=     7 aa      2.45664        0.668176        0.469885    
guidesymopt> BEST orientation guidesym value     -20.89627339     for aa     -1.498384248        -1.629548975        0.5794159344E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0330058     RMS=    0.6912340661E-02
guidesymcheck> mean and sd:         0.4450457848        0.3194998039 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317903319        0.3134963605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.4600994775        2.6219971154       -3.3739992457
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64151 E=    -120.331575374918     steps=  137 RMS= 0.78721E-02 Markov E=    -120.033005762998     t=     3866.0
guidesymopt> initial guidesym value for identity orientation=    -20.11296391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02916021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14529411     iterations=     9 aa     -1.14616         1.99194        0.201794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05592334     iterations=     8 aa      2.49719        0.498411        0.390374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13416884     iterations=    18 aa    -0.303430E-01   -0.207158         2.94778    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02916021     iterations=    12 aa     -2.22387       -0.481000       -0.607474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12996052     iterations=    19 aa     0.725083        -1.77115         1.97635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84008492     iterations=    11 aa    -0.261505         2.32125        0.970445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26798531     iterations=     9 aa     -1.60760         1.96255         1.01888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13416884     iterations=     8 aa     0.621366         3.05041        0.217706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14876891     iterations=     9 aa      2.05054        0.546592        0.516511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02916021     iterations=     9 aa     -2.21571       -0.504917       -0.595913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85929993     iterations=    16 aa     0.768165        -1.35564        -3.53607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26798531     iterations=     9 aa    -0.928854       -0.299927        -1.63859    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02916021     iterations=    11 aa     0.402068        -2.38894         1.00933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21993593     iterations=    20 aa    -0.737157       -0.217588E-01    -1.77151    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.02916021     iterations=    28 aa     -1.22824        -1.84387        0.237863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34958788     iterations=    12 aa     -1.44568        -1.18501         1.25381    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02916021     iterations=    10 aa     -2.35796        0.767669        -1.10828    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02916021     iterations=    34 aa    -0.374256         1.09044         2.06406    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02916021     iterations=    18 aa     0.494056        -2.38959         1.04192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72606387     iterations=    13 aa      1.03791        0.151480         1.71628    
guidesymopt> BEST orientation guidesym value     -21.02916021     for aa     0.4940563053        -2.389587039         1.041922651     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3315754     RMS=    0.7872069460E-02
guidesymcheck> mean and sd:         0.4322681105        0.2818572550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.2931299280        1.2931299280       -3.3150647535
guidesymcheck> mean and sd:         0.4184282293        0.2604292176 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64152 E=    -120.117749127268     steps=   60 RMS= 0.70665E-02 Markov E=    -120.331575374918     t=     3866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64153 E=    -120.152178750602     steps=   64 RMS= 0.54614E-02 Markov E=    -120.331575374918     t=     3866.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64154 E=    -119.329759733332     steps=   94 RMS= 0.73648E-02 Markov E=    -120.331575374918     t=     3866.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64155 E=    -119.176258692881     steps=   91 RMS= 0.50358E-02 Markov E=    -120.331575374918     t=     3866.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64156 E=    -120.328035921924     steps=   86 RMS= 0.72705E-02 Markov E=    -120.331575374918     t=     3866.3
guidesymopt> initial guidesym value for identity orientation=    -20.14761353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05114123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47770160     iterations=     6 aa    -0.879663E-01    -1.07996        -1.19624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83215451     iterations=     9 aa      2.25912        0.229466       -0.780973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05263519     iterations=    10 aa    -0.524859        0.383824       -0.664741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35134822     iterations=    12 aa     0.757288         2.37499        -2.18272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15535522     iterations=    14 aa     -1.52330        -1.28693        0.636791    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05114123     iterations=     9 aa      2.22898        -1.84173         1.45578    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05114123     iterations=    12 aa     -1.45656        -1.65606        0.838626E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05114123     iterations=    18 aa     0.900665        0.340449       -0.762966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83215451     iterations=     5 aa    -0.890097       -0.454928       -0.598466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08499131     iterations=    15 aa    -0.405674        0.479680         1.57801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21687317     iterations=    16 aa      2.49929        -1.56369       -0.970095    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05766394     iterations=    11 aa      2.42506        0.492544         1.47327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69516856     iterations=    10 aa    -0.979658        0.181801         1.10464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72526350     iterations=    12 aa     -1.80547         1.31639        0.169613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83215451     iterations=    10 aa    -0.243819E-01    -1.07399         1.36663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83215451     iterations=     6 aa      1.95051        0.981555       -0.381683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13184621     iterations=     8 aa     -1.66006        -2.54476        0.480712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16344755     iterations=     9 aa    -0.268909        -2.64003        -1.55733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83215451     iterations=     8 aa      2.24594        0.280245       -0.756949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69516856     iterations=     9 aa     0.638853         1.07990        -2.38998    
guidesymopt> BEST orientation guidesym value     -21.05114123     for aa     0.9006645410        0.3404488251       -0.7629659958     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3280359     RMS=    0.7270548325E-02
guidesymcheck> mean and sd:         0.4140462097        0.2594110637 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4298265875        0.2873365223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3432565807        1.6141195187       -3.3391073557
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64157 E=    -118.701356114852     steps=   72 RMS= 0.70618E-02 Markov E=    -120.328035921924     t=     3866.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64158 E=    -120.333593271082     steps=   62 RMS= 0.73634E-02 Markov E=    -120.328035921924     t=     3866.4
guidesymopt> initial guidesym value for identity orientation=    -20.22734103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93891540    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79266829     iterations=     6 aa      2.18093         1.45161        0.300138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02232509     iterations=     9 aa    -0.604839       -0.366614         1.58261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04302689     iterations=     6 aa     -1.39203        0.284969       -0.512219    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09779506     iterations=     8 aa     0.580671         1.56157        -1.94494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05501470     iterations=     9 aa     -1.18386       -0.562572        -1.65984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06214922     iterations=    12 aa    -0.913861         1.91516         1.90670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05501470     iterations=     9 aa      2.42953        0.186094        -1.51195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31749087     iterations=    12 aa    -0.983083         1.18899         1.13173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79383077     iterations=    13 aa      2.35040       -0.119189E-01    0.854398    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93891540     iterations=     8 aa     -2.37366        0.590084        -1.05855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24523167     iterations=    10 aa      1.93949       -0.663790       -0.720290    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79266829     iterations=    10 aa      2.57986       -0.372508       -0.228990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31749087     iterations=     8 aa     -1.02885         1.16374         1.18376    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93891540     iterations=     7 aa    -0.536856         1.08744         2.26954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31749087     iterations=    10 aa     -1.45944        -1.19259        -1.27117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24523167     iterations=     9 aa    -0.695377         1.37754        -2.27649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25864923     iterations=    13 aa     0.455148E-01    0.259783E-01    0.216154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70784124     iterations=    19 aa     0.145924       -0.974979        -1.22022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25864923     iterations=    13 aa     0.763270         3.07953       -0.658929E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75315701     iterations=     7 aa    -0.306118       -0.945170        0.838343    
guidesymopt> BEST orientation guidesym value     -20.93891540     for aa    -0.5368563434         1.087444537         2.269544073     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3335933     RMS=    0.7363418694E-02
guidesymcheck> mean and sd:         0.4390212256        0.2994941080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.5999254320        1.5999254320       -3.5941749052
guidesymcheck> mean and sd:         0.4330399559        0.2838697922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3439154040        1.6236711753       -3.2941877830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64159 E=    -119.501477803386     steps=   62 RMS= 0.71869E-02 Markov E=    -120.333593271082     t=     3866.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64160 E=    -119.256247373923     steps=   96 RMS= 0.74994E-02 Markov E=    -120.333593271082     t=     3866.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64161 E=    -119.772475268926     steps=  126 RMS= 0.77085E-02 Markov E=    -120.333593271082     t=     3866.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64162 E=    -118.784447510959     steps=   85 RMS= 0.75129E-02 Markov E=    -120.333593271082     t=     3866.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64163 E=    -119.961401216825     steps=   83 RMS= 0.59631E-02 Markov E=    -120.333593271082     t=     3866.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64164 E=    -119.634467373707     steps=   65 RMS= 0.64730E-02 Markov E=    -120.333593271082     t=     3866.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64165 E=    -119.527091719955     steps=  194 RMS= 0.78178E-02 Markov E=    -120.333593271082     t=     3866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64166 E=    -120.014239129029     steps=   69 RMS= 0.77138E-02 Markov E=    -120.333593271082     t=     3866.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64167 E=    -118.782833832421     steps=   70 RMS= 0.70866E-02 Markov E=    -120.333593271082     t=     3867.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64168 E=    -120.347350897488     steps=   70 RMS= 0.74265E-02 Markov E=    -120.333593271082     t=     3867.0
guidesymopt> initial guidesym value for identity orientation=    -20.28208449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29412126    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94666858     iterations=    19 aa     -2.12827       -0.753140       -0.489825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05788461     iterations=    12 aa    -0.488843        0.479020        0.746276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66711525     iterations=     8 aa     0.172764         2.39092       -0.902610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12397124     iterations=     7 aa     0.811408        -1.83238        0.416947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29412126     iterations=    10 aa     0.187112E-01    0.250290E-01    0.438926    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94666858     iterations=    10 aa      1.06951       -0.253304        -1.86935    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94666858     iterations=    16 aa    -0.371614         1.07474         2.03834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32412020     iterations=    28 aa    -0.826801        -1.54552       -0.708603    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94666858     iterations=    10 aa      1.07515       -0.331384        -1.98723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77980736     iterations=    13 aa      1.96432        0.987352       -0.376764    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94666858     iterations=    10 aa     -2.12776       -0.754266       -0.489244    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94666858     iterations=    16 aa      1.06218       -0.668245        -2.44301    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25970395     iterations=    21 aa      1.97701       -0.370338       -0.543354    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79011512     iterations=    13 aa    -0.778380        0.537878        0.373779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77980736     iterations=    18 aa    -0.963525       -0.293238       -0.922407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66711525     iterations=    10 aa     -2.09600        0.843242        0.426352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16766484     iterations=     9 aa     0.200274         2.66385        0.181134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25970395     iterations=    13 aa     -1.15217       -0.212231       -0.922645E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29412126     iterations=     6 aa     0.155186E-02    0.346996E-01     1.63333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29412126     iterations=    14 aa     0.312136E-01    0.772283E-02   -0.933556    
guidesymopt> BEST orientation guidesym value     -20.94666858     for aa    -0.3716144111         1.074735248         2.038335157     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3473509     RMS=    0.7426511702E-02
guidesymcheck> mean and sd:         0.4319676815        0.3016484928 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6211935490        1.6211935490       -3.5925658114
guidesymcheck> mean and sd:         0.4283623697        0.2807150801 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64169 E=    -120.347716264602     steps=   69 RMS= 0.69282E-02 Markov E=    -120.347350897488     t=     3867.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64170 E=    -120.334401663931     steps=   90 RMS= 0.63303E-02 Markov E=    -120.347716264602     t=     3867.1
guidesymopt> initial guidesym value for identity orientation=    -20.32882481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98315383    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54805448     iterations=    19 aa     -1.28572         1.51743       -0.519723E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32655599     iterations=    11 aa     0.704107        -1.57216        0.627302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66623214     iterations=    13 aa      1.04066        0.578364         2.31496    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98315383     iterations=     8 aa     0.780851        -2.35801         1.09987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35255728     iterations=    12 aa     0.486725E-02    0.407800E-01     1.76739    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98463367     iterations=     9 aa     0.791605        -2.58513       -0.745304    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98315383     iterations=    20 aa     0.788795        0.508221       -0.439230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98463367     iterations=     8 aa    -0.326845        0.626640        -1.57506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80280701     iterations=     7 aa     0.772361         2.11534        0.475595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54805448     iterations=    17 aa     0.660197       -0.949275       -0.240108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80280701     iterations=    13 aa     -1.27730         2.27306         1.26186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98463367     iterations=    13 aa    -0.436494       -0.724093         2.48921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12584522     iterations=     6 aa    -0.239046        -1.31928         1.51348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54805448     iterations=    18 aa     -1.74754        -2.15762         1.78596    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98315383     iterations=    11 aa     0.585209        0.724172        0.151422    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98315383     iterations=    11 aa    -0.505261        -2.22000        0.584959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32655599     iterations=     9 aa     0.920616        -1.49079        0.820871    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35255728     iterations=     7 aa      1.08568        -2.93937        0.550074E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81255962     iterations=    13 aa      1.11422        -1.91681       -0.273999    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98315383     iterations=    21 aa      1.24872        -2.26832         1.23877    
guidesymopt> BEST orientation guidesym value     -20.98315383     for aa     0.5852090012        0.7241724640        0.1514217430     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3344017     RMS=    0.6330281708E-02
guidesymcheck> mean and sd:         0.4285886381        0.2941390746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.4474328766        1.4474328766       -3.5980771270
guidesymcheck> mean and sd:         0.4327665297        0.2922506220 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64171 E=    -120.499306972863     steps=  133 RMS= 0.48855E-02 Markov E=    -120.334401663931     t=     3867.2
guidesymopt> initial guidesym value for identity orientation=    -20.16836887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20403036    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84170871     iterations=    33 aa     -1.40940        -1.70562        0.552688E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84170871     iterations=    13 aa      1.09152       -0.603891        -2.41943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68541980     iterations=    12 aa      1.12114       -0.224379         1.35199    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57895854     iterations=     9 aa      1.94363         1.21592       -0.287440    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84170871     iterations=    10 aa     -1.79206        -1.31176       -0.219592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20403036     iterations=    14 aa      2.89417         1.20775        0.802817E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84170871     iterations=    14 aa     0.341221        0.886752        0.690698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46174011     iterations=    11 aa     0.799607         2.04840        0.591470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89760372     iterations=     9 aa    -0.605380        -1.57094         1.88297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15018512     iterations=     9 aa    -0.488412E-02   -0.189874        -1.93099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68541980     iterations=    11 aa     -2.06674        0.705839        0.731935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89760372     iterations=     7 aa     0.650837        -2.10025        -1.74510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93794445     iterations=     8 aa     -1.13705       -0.743139         1.65444    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17948090     iterations=     8 aa      1.64079        -1.39690        0.556304    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20403036     iterations=    15 aa      1.00294        -2.92353       -0.120732E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20403036     iterations=    16 aa      2.25555        -2.11631        0.260692E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67784551     iterations=     6 aa      1.52385        -2.45797       -0.753466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36593700     iterations=     8 aa      2.67973       -0.703056E-01   -0.795633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77660515     iterations=    10 aa      2.28565         1.23035         1.27194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93794445     iterations=    13 aa      1.36229        -1.47462       -0.583904    
guidesymopt> BEST orientation guidesym value     -20.84170871     for aa     -1.409404411        -1.705624298        0.5526884052E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4993070     RMS=    0.4885498395E-02
guidesymcheck> mean and sd:         0.4311120119        0.2797335231 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4802934569        0.3820109240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9612257809        2.3043402947       -3.5257404604
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64172 E=    -120.132739731560     steps=  110 RMS= 0.75690E-02 Markov E=    -120.499306972863     t=     3867.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64173 E=    -118.473974391275     steps=   91 RMS= 0.62478E-02 Markov E=    -120.499306972863     t=     3867.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64174 E=    -119.758777833827     steps=  185 RMS= 0.76915E-02 Markov E=    -120.499306972863     t=     3867.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64175 E=    -119.810572010437     steps=   91 RMS= 0.74320E-02 Markov E=    -120.499306972863     t=     3867.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64176 E=    -118.757384873178     steps=   73 RMS= 0.64237E-02 Markov E=    -120.499306972863     t=     3867.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64177 E=    -119.916477399685     steps=   78 RMS= 0.60356E-02 Markov E=    -120.499306972863     t=     3867.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64178 E=    -120.008436503364     steps=   89 RMS= 0.63086E-02 Markov E=    -120.499306972863     t=     3867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64179 E=    -119.917215410775     steps=   71 RMS= 0.54389E-02 Markov E=    -120.499306972863     t=     3867.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64180 E=    -120.188448250762     steps=   66 RMS= 0.78678E-02 Markov E=    -120.499306972863     t=     3867.7
guidesymopt> initial guidesym value for identity orientation=    -20.21760072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25512695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78001538     iterations=    16 aa      1.06415       -0.689687        -2.59643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25808231     iterations=     7 aa     -2.01046        -1.49758        -1.48852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04900873     iterations=    10 aa      1.68763         1.67979         2.00772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73202832     iterations=     6 aa    -0.401901        0.904632        -1.86418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25512695     iterations=    14 aa     -1.66732         2.71453        0.191336E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78001538     iterations=     9 aa     0.627514        0.647025       -0.102403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48812506     iterations=     8 aa     0.485071        -1.04236         2.16075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02726293     iterations=     6 aa      1.06713         1.51316       -0.521571    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78001538     iterations=     9 aa    -0.343988         1.01757         1.91669    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93383204     iterations=     6 aa     0.322695       -0.826844        0.315591    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78001538     iterations=    22 aa     -1.05099        -1.99215        0.247976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25512695     iterations=     8 aa    -0.152234E-02    0.508229E-01    -1.57251    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78001538     iterations=     9 aa    -0.510766         1.01122         2.16845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25808231     iterations=     8 aa      1.20922        0.854898        -2.38900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08615040     iterations=    12 aa    -0.264593        -1.21310        0.916862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48812506     iterations=    13 aa     -1.53062         2.17914         1.28182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76829435     iterations=    14 aa    -0.400022        -1.72006        -1.69301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37991228     iterations=    21 aa      1.20534        0.620652         2.31639    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78001538     iterations=    24 aa     -1.21997        -1.88467        0.152194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10566459     iterations=    11 aa      1.77966        0.871750        -1.56400    
guidesymopt> BEST orientation guidesym value     -20.78001538     for aa     -1.219969386        -1.884674277        0.1521938228     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1884483     RMS=    0.7867768293E-02
guidesymcheck> mean and sd:         0.4197328395        0.3320553492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8354308263        1.8354308263       -3.1853828503
guidesymcheck> mean and sd:         0.4155982534        0.2989089573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64181 E=    -119.988571626500     steps=  121 RMS= 0.63289E-02 Markov E=    -120.188448250762     t=     3867.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64182 E=    -120.166281863322     steps=  117 RMS= 0.71475E-02 Markov E=    -120.188448250762     t=     3867.9
guidesymopt> initial guidesym value for identity orientation=    -20.49366291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03343614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36222621     iterations=     7 aa     -1.55255        0.147120E-01   -0.225205    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15454740     iterations=     7 aa     0.496742E-02    -2.30654       -0.842879    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15454740     iterations=    16 aa     0.743833         1.08897        -2.44932    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44316303     iterations=    10 aa     -2.58668       -0.277076E-02     1.39996    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03343614     iterations=    11 aa    -0.526936        -1.09202        -2.14900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44099911     iterations=    12 aa     -1.15431        -1.52992       -0.341316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31882916     iterations=     7 aa     0.767486         1.55400        -1.98307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26286446     iterations=     7 aa    -0.346525       -0.452604        -1.09331    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61805536     iterations=    18 aa     0.115436       -0.601736E-01    0.637751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03343614     iterations=    10 aa     -2.37905       -0.505512         1.09887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05631676     iterations=    15 aa      1.08020         1.94822        0.239643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05631676     iterations=     9 aa    -0.820448       -0.460844       -0.621160    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.58272051     iterations=    17 aa     -1.31691        0.764743         3.07631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34923604     iterations=    13 aa     -1.19290       -0.890401E-01   -0.732859E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36222621     iterations=    12 aa     -1.52421       -0.274552        0.718735E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15454740     iterations=     9 aa      1.85314        -1.15698        0.279236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03343614     iterations=     8 aa      1.12818        0.664595         2.44845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26286446     iterations=    20 aa      2.73662        0.800191       -0.735394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61805536     iterations=    23 aa      3.05731        0.928037       -0.181948    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05631676     iterations=    11 aa     0.165932         2.30749        0.699526    
guidesymopt> BEST orientation guidesym value     -21.58272051     for aa     -1.316913779        0.7647432184         3.076307684     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1662819     RMS=    0.7147508687E-02
guidesymcheck> mean and sd:         0.3359286414        0.3107471698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6545690285        1.6545690285       -3.7249090059
guidesymcheck> mean and sd:         0.3393731592        0.3298187940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9697426850        3.6243117135       -3.7249090059
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64183 E=    -119.202631741431     steps=  122 RMS= 0.73813E-02 Markov E=    -120.166281863322     t=     3868.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64184 E=    -120.671128437219     steps=   76 RMS= 0.46745E-02 Markov E=    -120.166281863322     t=     3868.0
guidesymopt> initial guidesym value for identity orientation=    -20.40964396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00039231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60673641     iterations=    11 aa     0.607349       -0.950709       -0.802223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58704894     iterations=     9 aa     0.877076        -1.96283       -0.751691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30037086     iterations=    16 aa      1.85576        0.608557        0.343209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50356206     iterations=    14 aa     -2.31492       -0.207653         1.95587    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05597227     iterations=    10 aa    -0.431837       -0.879649        0.425306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21320846     iterations=     8 aa     -1.09645        -1.86848         1.89700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05071899     iterations=    23 aa     -2.29288       -0.404961       -0.734293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76447937     iterations=     7 aa    -0.427859        -2.34689       -0.886495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05071899     iterations=    11 aa     -2.16399       -0.735217       -0.579282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00039231     iterations=    16 aa     -2.13287        0.896463        0.413974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30071014     iterations=    12 aa    -0.411522         2.56259        0.212641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76447937     iterations=    11 aa     0.727243        0.978547        -2.37416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05071899     iterations=    24 aa    -0.632208         1.01628         2.29987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45813294     iterations=     8 aa      1.97615         2.17207        0.991163E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05071899     iterations=    13 aa     -2.28089       -0.441479       -0.718006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00039231     iterations=    15 aa     0.870166         2.41149        -1.06261    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05071899     iterations=    13 aa     0.303862        0.891585        0.701695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50356206     iterations=    12 aa     0.554621        -1.29990        0.386861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16050906     iterations=    16 aa      1.03728        0.440341        -2.54214    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.05597227     iterations=     9 aa    -0.420654       -0.886112        0.449437    
guidesymopt> BEST orientation guidesym value     -21.05597227     for aa    -0.4206536559       -0.8861118414        0.4494371675     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6711284     RMS=    0.4674479932E-02
guidesymcheck> mean and sd:         0.4053606106        0.3229700197 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.5109013602        1.5109013602       -3.5253382234
      62        1.7856770498        1.7856770498       -3.3603962914
guidesymcheck> suggest replacing atom       62 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64185 E=     -120.6703185891 steps=   74 RMS= 0.59279E-02                               t=     3868.1
guidesymcheck> suggest replacing atom       14 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64186 E=     -120.6702630210 steps=   59 RMS= 0.72993E-02                               t=     3868.2
guidesymcheck> mean and sd:         0.3916268126        0.2617969825 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.2008108541        2.7117122143       -3.5291657009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64187 E=    -119.079892083921     steps=  177 RMS= 0.66082E-02 Markov E=    -120.671128437219     t=     3868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64188 E=    -118.318266011943     steps=   95 RMS= 0.79516E-02 Markov E=    -120.671128437219     t=     3868.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64189 E=    -120.147412476367     steps=   77 RMS= 0.78235E-02 Markov E=    -120.671128437219     t=     3868.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64190 E=    -120.670896611845     steps=  104 RMS= 0.66502E-02 Markov E=    -120.671128437219     t=     3868.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64191 E=    -119.319543631619     steps=  104 RMS= 0.47981E-02 Markov E=    -120.670896611845     t=     3868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64192 E=    -120.617344325719     steps=   59 RMS= 0.79121E-02 Markov E=    -120.670896611845     t=     3868.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64193 E=    -119.399268641878     steps=  137 RMS= 0.77917E-02 Markov E=    -120.670896611845     t=     3868.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64194 E=    -120.558797677431     steps=   85 RMS= 0.76485E-02 Markov E=    -120.670896611845     t=     3868.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64195 E=    -118.581306979569     steps=   97 RMS= 0.74530E-02 Markov E=    -120.670896611845     t=     3868.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64196 E=    -120.423104574701     steps=  102 RMS= 0.78837E-02 Markov E=    -120.670896611845     t=     3868.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64197 E=    -119.752740880210     steps=  100 RMS= 0.79537E-02 Markov E=    -120.670896611845     t=     3868.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64198 E=    -120.363812145475     steps=   91 RMS= 0.63097E-02 Markov E=    -120.670896611845     t=     3868.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64199 E=    -120.392549020317     steps=  109 RMS= 0.44310E-02 Markov E=    -120.670896611845     t=     3869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64200 E=    -119.834885312071     steps=   78 RMS= 0.76980E-02 Markov E=    -120.670896611845     t=     3869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64201 E=    -120.420527810387     steps=   92 RMS= 0.74370E-02 Markov E=    -120.670896611845     t=     3869.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64202 E=    -119.589817374827     steps=  149 RMS= 0.63734E-02 Markov E=    -120.670896611845     t=     3869.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64203 E=    -120.441002384078     steps=   76 RMS= 0.73725E-02 Markov E=    -120.670896611845     t=     3869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64204 E=    -120.084848578071     steps=   80 RMS= 0.76852E-02 Markov E=    -120.670896611845     t=     3869.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64205 E=    -118.853460901456     steps=   80 RMS= 0.78173E-02 Markov E=    -120.670896611845     t=     3869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64206 E=    -120.670947160887     steps=   61 RMS= 0.73248E-02 Markov E=    -120.670896611845     t=     3869.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64207 E=    -119.933946160372     steps=   81 RMS= 0.78027E-02 Markov E=    -120.670947160887     t=     3869.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64208 E=    -118.730512231070     steps=  112 RMS= 0.72910E-02 Markov E=    -120.670947160887     t=     3869.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64209 E=    -119.472516890627     steps=   82 RMS= 0.73739E-02 Markov E=    -120.670947160887     t=     3869.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64210 E=    -120.269669466350     steps=   75 RMS= 0.71171E-02 Markov E=    -120.670947160887     t=     3869.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64211 E=    -119.904901646152     steps=  100 RMS= 0.73719E-02 Markov E=    -120.670947160887     t=     3869.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64212 E=    -119.947490745158     steps=  122 RMS= 0.65347E-02 Markov E=    -120.670947160887     t=     3869.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64213 E=    -120.623239128546     steps=   82 RMS= 0.59479E-02 Markov E=    -120.670947160887     t=     3869.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64214 E=    -120.621047468612     steps=   70 RMS= 0.75799E-02 Markov E=    -120.670947160887     t=     3869.7
guidesymopt> initial guidesym value for identity orientation=    -20.27694528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23802728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06750098     iterations=    10 aa     -1.41638         1.30694       -0.796710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06375596     iterations=    19 aa     0.616117        0.676611       -0.398001E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15511361     iterations=     9 aa      2.83962        0.552704         1.25068    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23802728     iterations=    16 aa     0.607997        -1.07166         2.23421    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23802728     iterations=    10 aa    -0.990152         2.27740         1.17053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29908033     iterations=    12 aa      1.89676        -2.40695       -0.453575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95748959     iterations=    15 aa     0.703705       -0.529280        0.353783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63054716     iterations=    18 aa      2.17136       -0.658264        0.558457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18500766     iterations=     9 aa      1.41308        -2.33380         1.34967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95748959     iterations=    22 aa      1.03149        0.587950         2.47614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28196335     iterations=    11 aa    -0.127134       -0.222305         3.11999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95748959     iterations=    13 aa    -0.957028         2.07661       -0.321282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63054716     iterations=    19 aa    -0.237409        0.942628       -0.957562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36835168     iterations=    18 aa     -3.03047       -0.359297        0.628643E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36835168     iterations=     8 aa     -3.03054        0.300504        0.320019E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95748959     iterations=    22 aa      1.02652        0.250001         1.98319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25617154     iterations=     8 aa      1.85125         1.14501         1.85055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28196335     iterations=    14 aa    -0.161590        0.379883E-01    0.564768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95748959     iterations=     9 aa     0.149174         2.40462       -0.807942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08248758     iterations=    15 aa    -0.162120        -1.59967        0.377789    
guidesymopt> BEST orientation guidesym value     -21.23802728     for aa     0.6079968226        -1.071658222         2.234213641     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6210475     RMS=    0.7579931425E-02
guidesymcheck> mean and sd:         0.3496627893        0.2558687400 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3074189447        1.3074189447       -2.7108880056
guidesymcheck> mean and sd:         0.3645581438        0.2895713225 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5956042147        2.9030231594       -2.7108880056
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64215 E=    -120.297652883934     steps=   90 RMS= 0.48235E-02 Markov E=    -120.621047468612     t=     3869.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64216 E=    -120.704522528303     steps=   83 RMS= 0.79599E-02 Markov E=    -120.621047468612     t=     3869.9
guidesymopt> initial guidesym value for identity orientation=    -20.28783415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91285506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77154791     iterations=    10 aa    -0.873321        0.120422         1.27845    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77154791     iterations=    15 aa    -0.215948        0.823490       -0.936652    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77985274     iterations=     8 aa      2.39579        -1.29441         1.73236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77985274     iterations=     6 aa     -1.94204       -0.782054       -0.768454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22141963     iterations=    12 aa     0.709491         1.69979         1.63695    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98157578     iterations=    12 aa    -0.981824       -0.894413        -2.87455    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28384512     iterations=    11 aa      2.40425       -0.762439        -1.23191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42366394     iterations=    18 aa      2.06860        -2.50064        0.727017E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43250052     iterations=     9 aa     -2.23412        0.117911         1.79432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77154791     iterations=    17 aa    -0.511590        0.639670       -0.149385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98157578     iterations=    13 aa      1.01789        0.476949         2.31388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77154791     iterations=    17 aa      2.33242         1.45264         1.16846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43250052     iterations=     6 aa     0.417305        -1.31454        0.240121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94227129     iterations=    12 aa    -0.928432E-01    0.991162         1.44250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77154791     iterations=    15 aa    -0.542275        -2.47202       -0.905017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94752384     iterations=    14 aa      1.83725        -2.20012         1.37646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94752384     iterations=    14 aa     -1.98786        -1.05687       -0.175703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77985274     iterations=    14 aa    -0.617806         1.19942         1.83465    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28384512     iterations=    14 aa      2.33908        0.123306       -0.915826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91285506     iterations=    19 aa    -0.650175         2.04316       -0.491421    
guidesymopt> BEST orientation guidesym value     -21.28384512     for aa      2.404252576       -0.7624391270        -1.231908865     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7045225     RMS=    0.7959942155E-02
guidesymcheck> mean and sd:         0.3828068190        0.3535609847 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4602967767        1.4602967767       -3.4115531739
       7        1.4696374126        1.4696374126       -2.9158007672
guidesymcheck> suggest replacing atom        7 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64217 E=     -120.6888825549 steps=   50 RMS= 0.77290E-02                               t=     3869.9
guidesymcheck> suggest replacing atom       62 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64218 E=     -119.8328455458 steps=   79 RMS= 0.79032E-02                               t=     3870.0
guidesymcheck> mean and sd:         0.3554625275        0.2856661409 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64219 E=    -119.892046529004     steps=   74 RMS= 0.57737E-02 Markov E=    -120.704522528303     t=     3870.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64220 E=    -120.705726456144     steps=   91 RMS= 0.70442E-02 Markov E=    -120.704522528303     t=     3870.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64221 E=    -120.739817187266     steps=   95 RMS= 0.77096E-02 Markov E=    -120.705726456144     t=     3870.1
guidesymopt> initial guidesym value for identity orientation=    -20.18630851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33302784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23268280     iterations=     7 aa      1.51913        0.535304         1.04489    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90950730     iterations=     8 aa     0.978375        0.642905       -0.651481    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00230854     iterations=     9 aa    -0.307661        0.751031        0.614823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23268280     iterations=     8 aa     -1.57542       -0.812222         1.20049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90950730     iterations=    23 aa     -2.37034        0.250312         3.20887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78432411     iterations=    22 aa     -1.38262         1.62675       -0.569686E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36803100     iterations=    14 aa    -0.578855        -1.61474       -0.840726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48575354     iterations=     9 aa     -1.61705       -0.748363        -2.05061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89872432     iterations=    17 aa     -2.10513         1.78999         1.38521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24851523     iterations=    10 aa    -0.568467        -1.51689         1.29919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89872432     iterations=     8 aa    -0.758063       -0.560326       -0.529627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14720955     iterations=    14 aa      1.24924        -1.73151        -1.08406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14720955     iterations=     8 aa     -1.05140       -0.712057         1.19461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87827969     iterations=    10 aa     -1.80131         2.36230        -1.48386    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15266377     iterations=    14 aa     0.578656         2.11565         1.40567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48575354     iterations=     7 aa    -0.181834         1.74071       -0.744771E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78432411     iterations=    17 aa     -2.07760        0.694751        0.573568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78432411     iterations=    20 aa     -2.18088        0.433905        0.713361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87827969     iterations=    11 aa     -1.99113        -1.00835       -0.422836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48575354     iterations=    10 aa      1.33782       -0.797292         1.43472    
guidesymopt> BEST orientation guidesym value     -20.90950730     for aa     -2.370339918        0.2503123430         3.208874458     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7398172     RMS=    0.7709581301E-02
guidesymcheck> mean and sd:         0.4816203076        0.4177003757 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.9451349373        1.9451349373       -3.5115161823
guidesymcheck> mean and sd:         0.5019052327        0.4852342446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        2.6745744650        4.2883008224       -3.3286230227
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64222 E=    -119.846353758354     steps=   91 RMS= 0.79128E-02 Markov E=    -120.739817187266     t=     3870.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64223 E=    -120.735761913226     steps=   65 RMS= 0.79373E-02 Markov E=    -120.739817187266     t=     3870.2
guidesymopt> initial guidesym value for identity orientation=    -20.18288514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34021101    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13111243     iterations=    12 aa    -0.963906        0.786203        -1.01798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31802585     iterations=    11 aa    -0.518422        -1.62736       -0.792093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03949203     iterations=     9 aa     -1.63936        -1.20321       -0.393301    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72160167     iterations=    12 aa    -0.939305        -1.19036         2.72759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37692236     iterations=    12 aa     -2.27184       -0.359503E-01     1.90947    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85070814     iterations=     8 aa    -0.964775       -0.210283        -1.29826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72160167     iterations=    16 aa    -0.772891        -2.37091        -1.30639    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00789665     iterations=     6 aa     0.504845         1.21386         1.36812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15253751     iterations=     8 aa     0.660666       -0.831991        0.918378    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85070814     iterations=     7 aa      2.34261        -1.41067        -1.33434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15253751     iterations=     9 aa     0.209289       -0.999584        0.740316E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72160167     iterations=    22 aa     -1.06547       -0.807053         2.31968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22748209     iterations=     5 aa    -0.116388       -0.405662E-01    0.459549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02577833     iterations=     7 aa    -0.597677        0.202342         2.05910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80691263     iterations=     9 aa     -1.68915         1.30955        0.187094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80691263     iterations=    22 aa     -2.32116       -0.259967         1.03508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94239107     iterations=     9 aa    -0.615717E-01     1.06629         1.37113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37692236     iterations=    11 aa      1.53237       -0.607550         1.67930    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80691263     iterations=    15 aa     -1.16773        -1.01930        -2.80215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80691263     iterations=    17 aa     0.722592       -0.706131        0.815125E-01
guidesymopt> BEST orientation guidesym value     -21.03949203     for aa     -1.639356956        -1.203206903       -0.3933009566     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7357619     RMS=    0.7937293874E-02
guidesymcheck> mean and sd:         0.4568920529        0.3917772873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6550807753        1.6550807753       -3.3487030274
guidesymcheck> mean and sd:         0.4701722557        0.4071688862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0905419490        2.2103514753       -3.5419910325
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64224 E=    -120.269231195049     steps=  108 RMS= 0.63015E-02 Markov E=    -120.735761913226     t=     3870.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64225 E=    -119.529998934354     steps=   86 RMS= 0.64571E-02 Markov E=    -120.735761913226     t=     3870.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64226 E=    -118.527935185271     steps=  115 RMS= 0.68830E-02 Markov E=    -120.735761913226     t=     3870.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64227 E=    -118.976886663096     steps=  159 RMS= 0.58898E-02 Markov E=    -120.735761913226     t=     3870.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64228 E=    -120.045679566251     steps=   81 RMS= 0.61361E-02 Markov E=    -120.735761913226     t=     3870.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64229 E=    -120.335996009050     steps=  102 RMS= 0.68386E-02 Markov E=    -120.735761913226     t=     3870.7
guidesymopt> initial guidesym value for identity orientation=    -20.18580002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68884034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18904232     iterations=    17 aa     0.324874E-01    0.184482         2.84949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38616998     iterations=     8 aa      2.55001        0.619249        0.626789    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78174359     iterations=    15 aa      2.03197         1.06081       -0.449161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96839273     iterations=     8 aa     0.839431        -1.68222        -1.52848    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68884034     iterations=    19 aa      1.02203        0.195896        -1.02736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18698260     iterations=    15 aa    -0.979153E-03   -0.313854E-01    -2.95251    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78174359     iterations=    13 aa     -2.16278         1.80063         1.34037    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78174359     iterations=    14 aa     0.838866         2.10994        0.306683    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96337693     iterations=    13 aa    -0.766632         2.03749       -0.468535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09350316     iterations=    14 aa    -0.770425       -0.869573        -1.64959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23505747     iterations=    13 aa     -1.12919       -0.342761        0.175078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82481779     iterations=     8 aa    -0.550539        0.595952        0.201023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19387906     iterations=    10 aa    -0.832670         1.00472        -1.22734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38616998     iterations=    13 aa     0.275463        0.826239        -2.54116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18904232     iterations=    13 aa      3.24853       -0.382769        0.183341E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68884034     iterations=    17 aa     0.330461        0.974011        0.899687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82481779     iterations=    13 aa    -0.913197        0.593182E-01     1.62707    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96337693     iterations=    15 aa     -2.09503        0.662204        0.577642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38616998     iterations=     8 aa      2.05136        -1.42771       -0.382900E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68884034     iterations=    18 aa    -0.805618        -2.04306        0.508923    
guidesymopt> BEST orientation guidesym value     -20.96337693     for aa     -2.095028212        0.6622042116        0.5776415804     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3359960     RMS=    0.6838567368E-02
guidesymcheck> mean and sd:         0.4194514339        0.3318824303 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4055287427        0.3287240919 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       3        1.4174085097        1.6705433406       -3.4569201599
      16        1.4374213656        1.6069503058       -3.2998043194
      40        1.5278233175        2.3421745366       -3.3247832547
guidesymcheck> suggest replacing atom       40 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64230 E=     -119.3505421142 steps=   51 RMS= 0.78069E-02                               t=     3870.7
guidesymcheck> suggest replacing atom        3 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64231 E=     -119.0214019966 steps=   61 RMS= 0.77438E-02                               t=     3870.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64232 E=    -119.823087862166     steps=  142 RMS= 0.77950E-02 Markov E=    -120.335996009050     t=     3870.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64233 E=    -120.119012661109     steps=  115 RMS= 0.67356E-02 Markov E=    -120.335996009050     t=     3870.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64234 E=    -119.545988328483     steps=   76 RMS= 0.67852E-02 Markov E=    -120.335996009050     t=     3871.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64235 E=    -120.144679285013     steps=  122 RMS= 0.74188E-02 Markov E=    -120.335996009050     t=     3871.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64236 E=    -120.060358703889     steps=  154 RMS= 0.76811E-02 Markov E=    -120.335996009050     t=     3871.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64237 E=    -120.562064655318     steps=   83 RMS= 0.77857E-02 Markov E=    -120.335996009050     t=     3871.2
guidesymopt> initial guidesym value for identity orientation=    -20.30567067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90148473    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08968860     iterations=     7 aa     -1.30431       -0.701687        0.313535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22580507     iterations=    12 aa    -0.209549        -1.85845        -2.06323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93550060     iterations=    21 aa     -1.23849        -1.78632        0.121999    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93550060     iterations=    12 aa    -0.402283        -2.19917        0.597935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08968860     iterations=     8 aa     -1.27752         1.14383        -1.62140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47761889     iterations=    20 aa      1.16418       -0.979644         1.12279    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11591953     iterations=     9 aa    -0.920302         2.01816       -0.411426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08471444     iterations=    20 aa      1.18727       -0.158771        -3.18223    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11591953     iterations=    11 aa      1.09845        0.502200         2.18228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11545187     iterations=    10 aa    -0.701000         1.20772        -1.73949    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47761889     iterations=    14 aa      1.39785         1.36160        -1.39643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89127522     iterations=    14 aa      1.79073        -1.20819        0.185048    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11591953     iterations=    14 aa     -2.19647        -1.44937         1.32957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89127522     iterations=    12 aa      1.77405        -1.23096        0.169973    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22852195     iterations=     5 aa     -1.84955        -1.23716         1.87799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93550060     iterations=    14 aa     -1.13096        -1.86061        0.190513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89127522     iterations=    15 aa    -0.521018        0.851571       -0.491867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90148473     iterations=    14 aa      2.25835        0.607989       -0.732226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89127522     iterations=    15 aa    -0.332938        0.968778       -0.889922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37071489     iterations=    16 aa     -2.97638       -0.397254        0.906783E-01
guidesymopt> BEST orientation guidesym value     -21.11591953     for aa    -0.9203021454         2.018159337       -0.4114257285     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5620647     RMS=    0.7785667598E-02
guidesymcheck> mean and sd:         0.4243626785        0.3576776562 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7652708904        1.7652708904       -3.7385830149
guidesymcheck> mean and sd:         0.3827751106        0.2992781663 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4622953341        2.1631024454       -3.5693695152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64238 E=    -120.585798396049     steps=  113 RMS= 0.68647E-02 Markov E=    -120.562064655318     t=     3871.3
guidesymopt> initial guidesym value for identity orientation=    -20.04766452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80774404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74126048     iterations=     9 aa    -0.217354       -0.923818        0.782100    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82164444     iterations=     5 aa     -2.41320        0.973641        0.706043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07549733     iterations=    11 aa    -0.317787        -2.05042         2.05335    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79227344     iterations=     9 aa     0.882983       -0.357654        0.812917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18835141     iterations=    13 aa      1.94430        -2.52767       -0.230069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74583759     iterations=    20 aa     0.592219       -0.217654       -0.814462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74126048     iterations=    10 aa    -0.901958       -0.350119        -1.01274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70049801     iterations=     7 aa     0.104729E-01    -2.39743       -0.718713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28518499     iterations=    11 aa      1.01998        0.219281         1.14525    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80774404     iterations=    12 aa      1.52930        -2.07834         1.48515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05738744     iterations=    11 aa      1.77238       -0.680016       -0.752828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74126048     iterations=    10 aa     -1.05233       -0.131368E-01    -1.66486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05738744     iterations=     9 aa     0.304932E-01    -1.77649         2.28098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28518499     iterations=     7 aa     0.168018        -1.14249        -1.83168    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80774404     iterations=    17 aa     -1.18909         1.08755         2.76095    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80774404     iterations=    11 aa     0.873434        0.604515       -0.348534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70049801     iterations=    10 aa      2.37956         1.26938         1.20081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01795342     iterations=     9 aa     -2.10958       -0.783186E-01   -0.507995    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79227344     iterations=     8 aa     0.248656       -0.926291       -0.897348    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80774404     iterations=    14 aa      1.74765        -1.98986         1.54032    
guidesymopt> BEST orientation guidesym value     -20.80774404     for aa      1.747650865        -1.989860693         1.540316984     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5857984     RMS=    0.6864728034E-02
guidesymcheck> mean and sd:         0.4310692225        0.2995306708 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4532750521        0.3704153513 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7377831672        2.8574057940       -3.6589893703
      14        1.8418716548        2.6749976202       -3.1528614923
guidesymcheck> suggest replacing atom       14 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64239 E=     -120.6174428243 steps=   76 RMS= 0.67796E-02                               t=     3871.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64240 E=     -120.6844376803 steps=   71 RMS= 0.55897E-02                               t=     3871.4
guidesymcheck> new minimum improves the energy from     -120.5857984     to     -120.6844377    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64241 E=    -120.709326955615     steps=  112 RMS= 0.67326E-02 Markov E=    -120.684437680261     t=     3871.4
guidesymopt> initial guidesym value for identity orientation=    -20.24307496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11164017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98589870     iterations=    11 aa    -0.384512       -0.668860        -1.62729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38859810     iterations=    12 aa     -2.79030        -1.72525        0.135463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14712396     iterations=     7 aa    -0.576445        -2.04280         1.33341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25811851     iterations=    13 aa      1.35631        -2.77199        0.736446E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89895991     iterations=    19 aa      1.39865        -1.63692       -0.165705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33124290     iterations=    13 aa     -3.18860        -1.07024       -0.398902E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21644253     iterations=     8 aa     0.641726        0.499435        -1.88525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21644253     iterations=     9 aa    -0.365079        -2.43341       -0.199903    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11164017     iterations=    10 aa      1.31674        -2.25443         1.30107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90574547     iterations=     9 aa      1.64091        -1.55819        0.883299E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37649343     iterations=     7 aa    -0.538335        -1.59792        -1.93775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98759064     iterations=    13 aa    -0.756006       -0.548227       -0.507655    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89895991     iterations=    13 aa      2.19371         1.22785         1.28451    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11164017     iterations=     8 aa     0.262911E-01     1.04287         1.41187    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98759064     iterations=     9 aa     -1.88845         1.94808         1.33757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42473547     iterations=     9 aa     0.683483        -1.29132        -1.45303    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11164017     iterations=    11 aa      1.02557       -0.953407        -2.72135    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57970849     iterations=    14 aa     -1.21914         1.04339         1.12165    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10437431     iterations=     9 aa    -0.504609         2.20822       -0.570677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32722745     iterations=     7 aa     0.127830         1.86221       -0.315525    
guidesymopt> BEST orientation guidesym value     -21.11164017     for aa     0.2629113595E-01     1.042869867         1.411868573     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7093270     RMS=    0.6732631409E-02
guidesymcheck> mean and sd:         0.4255064156        0.2866135663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4029733387        0.2511885797 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64242 E=    -120.712252290439     steps=   55 RMS= 0.51785E-02 Markov E=    -120.709326955615     t=     3871.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64243 E=    -120.711392428512     steps=  114 RMS= 0.70155E-02 Markov E=    -120.712252290439     t=     3871.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64244 E=    -120.058568020933     steps=   85 RMS= 0.72404E-02 Markov E=    -120.711392428512     t=     3871.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64245 E=    -119.639668053527     steps=   80 RMS= 0.78707E-02 Markov E=    -120.711392428512     t=     3871.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64246 E=    -119.561474516883     steps=  103 RMS= 0.70401E-02 Markov E=    -120.711392428512     t=     3871.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64247 E=    -120.712400721719     steps=   72 RMS= 0.60866E-02 Markov E=    -120.711392428512     t=     3871.8
guidesymopt> initial guidesym value for identity orientation=    -20.25331270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05252888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.96160485     iterations=    11 aa     -1.12725        0.576424        -2.48657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96160485     iterations=    12 aa      2.44852       -0.530494        -1.12329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96160485     iterations=    19 aa    -0.901061       -0.353534       -0.975958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90700531     iterations=     9 aa     -1.88981        0.242461        -1.67517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96160485     iterations=    10 aa      1.96672        -2.20987        -1.45488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34297911     iterations=    17 aa     -2.95219       -0.750635        0.196187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41574143     iterations=    13 aa    -0.216948        0.110768        -1.26371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16504555     iterations=     9 aa     -1.84060        0.530557E-01   -0.424822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95350104     iterations=    22 aa    -0.466783        -2.33421        -1.15365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95350104     iterations=    17 aa     0.889737         1.17582        -2.62310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32697702     iterations=    10 aa     0.585767       -0.672123         2.04786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16504555     iterations=     9 aa     -1.04655        -1.64108         1.00892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41783443     iterations=     7 aa    -0.761182        -1.80683         1.74748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95350104     iterations=    12 aa    -0.762956        0.679613       -0.723866E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04285345     iterations=    11 aa     -2.31071        -1.05261        0.251763    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05252888     iterations=     7 aa     0.946062        0.235018        -1.00206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96160485     iterations=     9 aa    -0.722795       -0.590179       -0.401973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26428548     iterations=     9 aa      3.13968        0.440190        0.117947    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23877394     iterations=    14 aa     0.883509        -1.75969        -1.09556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95350104     iterations=    17 aa     0.381144         1.20543        -2.06184    
guidesymopt> BEST orientation guidesym value     -21.05252888     for aa     0.9460624588        0.2350184972        -1.002056479     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7124007     RMS=    0.6086618503E-02
guidesymcheck> mean and sd:         0.4235478316        0.2775170438 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4053023343        0.2455957922 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.1805457600        1.6612163569       -3.1818567153
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64248 E=    -120.699611016322     steps=   62 RMS= 0.70697E-02 Markov E=    -120.712400721719     t=     3871.8
guidesymopt> initial guidesym value for identity orientation=    -20.25730808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06209341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93383914     iterations=    15 aa     -1.01411       -0.137926        -1.41683    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.15892251     iterations=    11 aa     0.755667       -0.618339        0.262394    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15892251     iterations=     7 aa     0.403810       -0.903017       -0.591363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32284764     iterations=     7 aa    -0.459127E-01   -0.748032        0.554856    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93383914     iterations=     6 aa     -1.13439        0.594463        -2.50567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33157759     iterations=    12 aa     0.143524        0.662684       -0.505961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06209341     iterations=     8 aa     -1.79900        -1.31944       -0.159495    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15892251     iterations=     7 aa     -1.45733         1.60550       -0.606413E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06209341     iterations=     9 aa     0.998072       -0.898639        -2.72191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06209341     iterations=    17 aa      1.05268       -0.272326        -1.89440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95850177     iterations=    15 aa    -0.457068        -2.33792        -1.14550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42637118     iterations=    13 aa      2.58979        -1.42322       -0.211722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64909035     iterations=     8 aa    -0.278517E-01    -1.65916       -0.281943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42637118     iterations=    12 aa    -0.146145        0.260100        -2.44470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93383914     iterations=    12 aa    -0.844504       -0.450079       -0.767627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95850177     iterations=    15 aa    -0.606303        0.825901       -0.389437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06209341     iterations=    13 aa     -2.17674         1.59511        -1.31223    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42565636     iterations=     9 aa    -0.145795       -0.761925E-01    -1.00022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64909035     iterations=    13 aa     0.949005        -1.40133        0.645920    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15892251     iterations=     8 aa     -1.47941         1.58520        0.980797E-02
guidesymopt> BEST orientation guidesym value     -21.15892251     for aa     -1.479406940         1.585195833        0.9807967941E-02 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6996110     RMS=    0.7069719553E-02
guidesymcheck> mean and sd:         0.4099892825        0.3268310230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4964829407        1.4964829407       -3.7047230878
guidesymcheck> mean and sd:         0.3699178296        0.2540105977 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64249 E=    -120.704642871818     steps=  100 RMS= 0.70897E-02 Markov E=    -120.699611016322     t=     3871.9
guidesymopt> initial guidesym value for identity orientation=    -20.10897360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96535685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82874141     iterations=     9 aa    -0.525412        -2.42703        -1.04904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51751387     iterations=     9 aa      1.27661        -1.19159        0.967365    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24786139     iterations=    12 aa      1.01797         1.19466         2.98372    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24786139     iterations=    13 aa      1.13251        0.368164         2.08350    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24786139     iterations=    11 aa      1.10798        0.815176         2.62359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69911509     iterations=     7 aa     -1.27667         2.17300         1.22388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22341667     iterations=    14 aa     -2.69199        -1.47302        0.244124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24363355     iterations=    17 aa     0.167034E-02   -0.178407         1.29455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69911509     iterations=    12 aa      1.66342         1.42243       -0.224626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82874141     iterations=    15 aa     0.997194         1.00254        -2.88972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82874141     iterations=    14 aa    -0.408039        0.835660       -0.698280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87864265     iterations=    15 aa     0.777997        -2.08658         1.10759    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24786139     iterations=    14 aa      1.10158        0.116738         1.71615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82874141     iterations=    16 aa      2.22951       -0.524530        0.546265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99879292     iterations=     8 aa     0.921763       -0.685483       -0.888159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24363355     iterations=    18 aa    -0.176391        -3.27181       -0.150827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82874141     iterations=     7 aa      1.40251        -1.74314       -0.166258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14529507     iterations=     7 aa     -1.85375       -0.253782       -0.251316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96535685     iterations=     9 aa    -0.846869        -2.11069        0.421125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14529507     iterations=     8 aa     -1.82779        0.776417       -0.972478    
guidesymopt> BEST orientation guidesym value     -21.24786139     for aa      1.132508342        0.3681639834         2.083504364     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7046429     RMS=    0.7089716812E-02
guidesymcheck> mean and sd:         0.3766651601        0.3346872803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5887883360        1.5887883360       -3.2665664857
guidesymcheck> mean and sd:         0.3790557430        0.3347694849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7251378364        3.0062697694       -2.7794414777
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64250 E=    -119.815442433223     steps=  139 RMS= 0.66710E-02 Markov E=    -120.704642871818     t=     3872.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64251 E=    -119.792700145328     steps=   58 RMS= 0.77466E-02 Markov E=    -120.704642871818     t=     3872.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64252 E=    -120.023319416505     steps=   75 RMS= 0.73796E-02 Markov E=    -120.704642871818     t=     3872.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64253 E=    -120.461621002497     steps=   83 RMS= 0.69396E-02 Markov E=    -120.704642871818     t=     3872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64254 E=    -120.109909109697     steps=   79 RMS= 0.68856E-02 Markov E=    -120.704642871818     t=     3872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64255 E=    -120.116288252548     steps=   77 RMS= 0.61722E-02 Markov E=    -120.704642871818     t=     3872.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64256 E=    -120.732975786220     steps=   79 RMS= 0.79307E-02 Markov E=    -120.704642871818     t=     3872.3
guidesymopt> initial guidesym value for identity orientation=    -20.16486634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98732677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77138854     iterations=    10 aa    -0.380163       -0.862612        0.506086    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98732677     iterations=    19 aa     -2.41620        0.567011        -1.02796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18247384     iterations=    11 aa     0.308253        0.636200        -1.07083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30646893     iterations=     7 aa     -1.39549         1.30388       -0.739748    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98732677     iterations=    11 aa     -1.48926        -1.67361        0.517103E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83733057     iterations=    10 aa      1.17304         2.93501         1.43343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32572283     iterations=     7 aa     -1.17328        -3.06418       -0.120915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45159784     iterations=    12 aa     -1.40281       -0.944934        0.952992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25377322     iterations=     9 aa     0.201871        0.772250E-01     1.99595    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61144553     iterations=     7 aa     0.299573        -1.62858        0.138139E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61144553     iterations=    12 aa    -0.202611         1.47222       -0.715731E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98732677     iterations=    14 aa      2.29725        -1.79862         1.40400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86817917     iterations=     8 aa     -1.16428        -1.69828        0.898253E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77138854     iterations=     7 aa      1.73734         1.38178       -0.233192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83733057     iterations=    13 aa    -0.643838        -2.41208        -1.06995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83733057     iterations=    10 aa     0.188749        -2.34480       -0.765110    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83733057     iterations=    13 aa     -1.04027       -0.271086         1.87103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88547908     iterations=     8 aa     0.832686         1.42106        0.586000    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32572283     iterations=     7 aa     -1.22434         2.82921        0.234351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45159784     iterations=     8 aa      1.45900       -0.554083       -0.528452    
guidesymopt> BEST orientation guidesym value     -20.98732677     for aa      2.297246998        -1.798623474         1.403997607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7329758     RMS=    0.7930694444E-02
guidesymcheck> mean and sd:         0.4423239913        0.3016939083 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.3519169354        1.3519169354       -2.9518905803
      55        1.5369231633        1.5369231633       -3.5175921784
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64257 E=     -119.6961024813 steps=  110 RMS= 0.51348E-02                               t=     3872.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64258 E=     -119.9075560377 steps=   46 RMS= 0.72736E-02                               t=     3872.4
guidesymcheck> mean and sd:         0.4604375445        0.3008752929 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64259 E=    -119.906112996480     steps=  101 RMS= 0.73468E-02 Markov E=    -120.732975786220     t=     3872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64260 E=    -120.257870725816     steps=   91 RMS= 0.71352E-02 Markov E=    -120.732975786220     t=     3872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64261 E=    -120.214817850918     steps=   55 RMS= 0.74707E-02 Markov E=    -120.732975786220     t=     3872.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64262 E=    -120.730353144150     steps=   53 RMS= 0.72716E-02 Markov E=    -120.732975786220     t=     3872.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64263 E=    -118.253452538947     steps=   96 RMS= 0.65978E-02 Markov E=    -120.730353144150     t=     3872.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64264 E=    -120.729497680381     steps=   50 RMS= 0.71486E-02 Markov E=    -120.730353144150     t=     3872.7
guidesymopt> initial guidesym value for identity orientation=    -20.26927176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86138156    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75804481     iterations=    13 aa      1.18087         1.91879        0.150344    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86138156     iterations=    10 aa     0.854659        -2.13335         1.15528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86138156     iterations=     9 aa     0.276081        -2.17181        0.884471    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67559974     iterations=    25 aa     0.385822         1.05738        -2.06786    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15780499     iterations=    12 aa     0.647135E-01    -1.04250        -1.29379    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15780499     iterations=    12 aa    -0.489466         2.19089       -0.613366    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67995240     iterations=     8 aa    -0.764224        -2.34360        -1.29141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35327059     iterations=     6 aa    -0.198283         1.36205        -1.89098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36422207     iterations=    21 aa    -0.143548        0.215265E-01    -1.61956    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15780499     iterations=    21 aa     -1.80687         1.22992        0.232944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88997877     iterations=    10 aa      1.06822       -0.326763        -2.03930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67995240     iterations=     7 aa    -0.447069        0.957713       -0.811162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67995240     iterations=    11 aa    -0.867599        0.549756        0.223879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11814741     iterations=    21 aa      2.01892        -1.62951        0.639250    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15780499     iterations=    12 aa     0.972931         1.25590         3.00077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25808352     iterations=    11 aa     0.393309        -1.51849        -1.84637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75804481     iterations=    20 aa      2.39180        -1.17840        -1.24157    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15780499     iterations=    13 aa    -0.828923        -1.06789        -2.55379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75804481     iterations=     6 aa     0.225723       -0.996505         1.69087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67995240     iterations=    23 aa    -0.101456         3.49454         1.48255    
guidesymopt> BEST orientation guidesym value     -21.15780499     for aa     0.9729307081         1.255904507         3.000765192     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7294977     RMS=    0.7148644058E-02
guidesymcheck> mean and sd:         0.4015202544        0.3392102370 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4166902764        0.3474190079 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64265 E=    -119.926177336586     steps=   56 RMS= 0.77984E-02 Markov E=    -120.729497680381     t=     3872.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64266 E=    -119.995538919472     steps=   68 RMS= 0.76174E-02 Markov E=    -120.729497680381     t=     3872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64267 E=    -119.727464108767     steps=   77 RMS= 0.70217E-02 Markov E=    -120.729497680381     t=     3872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64268 E=    -120.000366967851     steps=   63 RMS= 0.61792E-02 Markov E=    -120.729497680381     t=     3872.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64269 E=    -119.633624532192     steps=   68 RMS= 0.66917E-02 Markov E=    -120.729497680381     t=     3872.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64270 E=    -120.722202333548     steps=  101 RMS= 0.67209E-02 Markov E=    -120.729497680381     t=     3873.0
guidesymopt> initial guidesym value for identity orientation=    -20.18344442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81735268    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84030725     iterations=    17 aa     -2.15673       -0.756351       -0.516946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07861054     iterations=    10 aa     0.319353       -0.352650E-01    -1.75873    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62330751     iterations=    22 aa    -0.522259       -0.729453        0.612375E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62330751     iterations=    12 aa     0.588228         2.20179        0.420125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32312367     iterations=     9 aa     -1.86166        0.739079         1.41908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16755847     iterations=     7 aa     0.286486        0.622171       -0.994662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96782404     iterations=     6 aa     -2.31718         1.12206       -0.351209    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63903653     iterations=    10 aa    -0.168474        -2.38973       -0.888681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62330751     iterations=    17 aa      2.47585       -0.718909        -1.15590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29707828     iterations=    12 aa    -0.809817         1.70775        -1.61542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29707828     iterations=    12 aa     -1.31442        -1.13190         1.14064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32312367     iterations=    17 aa      1.87949         1.02907        -1.69168    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84030725     iterations=    17 aa      1.81223        -2.06563         1.33455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15597310     iterations=    10 aa     0.981535        0.858098        0.689983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81735268     iterations=    15 aa     -2.25929       -0.206555E-01    -1.17594    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03811632     iterations=    10 aa      1.07186        0.117407         1.68260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62330751     iterations=    17 aa     -1.69085         2.06097         1.24915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62330751     iterations=    16 aa     -1.00160       -0.770433E-01    -1.55428    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26045057     iterations=    12 aa     -1.16953       -0.362668         1.04143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06063998     iterations=    11 aa      1.71457         1.93397        0.863503    
guidesymopt> BEST orientation guidesym value     -21.03811632     for aa      1.071861724        0.1174069589         1.682604999     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7222023     RMS=    0.6720862657E-02
guidesymcheck> mean and sd:         0.4163505556        0.3536400776 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5236602543        1.5236602543       -3.9536664119
guidesymcheck> mean and sd:         0.4290726765        0.3651658634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.6292514621        2.2671301777       -2.7068745228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64271 E=    -119.695596108368     steps=  115 RMS= 0.75046E-02 Markov E=    -120.722202333548     t=     3873.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64272 E=    -120.649050113590     steps=  107 RMS= 0.77740E-02 Markov E=    -120.722202333548     t=     3873.1
guidesymopt> initial guidesym value for identity orientation=    -20.28874731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30892019    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40849479     iterations=    10 aa     -1.50785       -0.651595         1.99173    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44887698     iterations=     8 aa    -0.718277        -1.28771        -1.10517    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70896816     iterations=    11 aa    -0.507989        -2.03442        0.668514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18266050     iterations=    17 aa    -0.408812       -0.899419        -1.14887    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86593501     iterations=    21 aa      1.42414         1.74532       -0.131010E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22826796     iterations=    11 aa      1.67835        0.833751         2.09050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18266050     iterations=     8 aa    -0.866010         2.04605        0.226486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71039179     iterations=    20 aa      1.88551        -1.27797        0.253131    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08336720     iterations=    13 aa      1.00413       -0.494179E-01     1.43867    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70896816     iterations=    13 aa      1.23445       -0.435129E-01    -1.45666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69103122     iterations=    10 aa     -1.65710         2.57759        -1.43260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30422109     iterations=    11 aa     0.548605E-01    0.914447E-01    -1.71258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24268024     iterations=     6 aa     -2.16562        0.718916E-01     1.19304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.86593501     iterations=    19 aa     0.953974         2.05437        0.253780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71039179     iterations=    13 aa     0.388142        0.997938        -2.04327    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06109701     iterations=    11 aa    -0.659888        0.246871       -0.545948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52308932     iterations=     6 aa    -0.653526         1.34622        0.457474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71533371     iterations=    12 aa    -0.638913        0.820442       -0.314022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22826796     iterations=    19 aa     -1.89565       -0.218306E-01     1.29689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33280381     iterations=     7 aa      1.23523        0.692356         1.22528    
guidesymopt> BEST orientation guidesym value     -21.08336720     for aa      1.004128269       -0.4941790594E-01     1.438667238     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6490501     RMS=    0.7773964317E-02
guidesymcheck> mean and sd:         0.4148814011        0.3350965044 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6272644879        1.6272644879       -3.2897269568
guidesymcheck> mean and sd:         0.4027889679        0.3061339770 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64273 E=    -119.773852802149     steps=   79 RMS= 0.62541E-02 Markov E=    -120.649050113590     t=     3873.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64274 E=    -119.907916121538     steps=  118 RMS= 0.71300E-02 Markov E=    -120.649050113590     t=     3873.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64275 E=    -120.650586439602     steps=   61 RMS= 0.56808E-02 Markov E=    -120.649050113590     t=     3873.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64276 E=    -120.199591570747     steps=  155 RMS= 0.56555E-02 Markov E=    -120.650586439602     t=     3873.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64277 E=    -119.929819522471     steps=   75 RMS= 0.71935E-02 Markov E=    -120.650586439602     t=     3873.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64278 E=    -120.070629739894     steps=  121 RMS= 0.78241E-02 Markov E=    -120.650586439602     t=     3873.5
guidesymopt> initial guidesym value for identity orientation=    -20.18979289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79651223    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57379666     iterations=    10 aa    -0.135857       -0.840553        0.907757    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79651223     iterations=    11 aa      1.18185        -2.14349         1.35423    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91705966     iterations=    18 aa    -0.552027        -1.10030        -2.17810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74346125     iterations=     6 aa      1.46121        -1.71287       -0.142914E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74346125     iterations=    12 aa     0.628539        -2.20714       -0.468406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57379666     iterations=    13 aa      2.53331       -0.851045        -1.10378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70911548     iterations=    17 aa      2.23585        0.894295         1.22871    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91705966     iterations=     9 aa     0.309977       -0.950871       -0.784283    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91705966     iterations=    15 aa     -1.98237        0.958806        0.429368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70911548     iterations=     9 aa     -1.12673        -2.25687        -1.38066    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91705966     iterations=    13 aa     0.754593       -0.617512        0.262581    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99703929     iterations=     8 aa     0.552387       -0.500289        -2.79598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99703929     iterations=     8 aa     0.534426       -0.567921        -2.94646    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78695295     iterations=    16 aa    -0.595620       -0.751091        0.213085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41139952     iterations=     8 aa    -0.312855         1.48593        0.562354E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78695295     iterations=    11 aa    -0.556566       -0.783222        0.310168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78695295     iterations=    12 aa      1.53367         1.55631        0.894134E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70911548     iterations=     8 aa     0.614150        -2.08980       -0.647082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70911548     iterations=    10 aa     -1.11767       -0.878796         2.46637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41139952     iterations=     7 aa      1.88021        0.686779        -2.07650    
guidesymopt> BEST orientation guidesym value     -20.91705966     for aa     -1.982366345        0.9588055766        0.4293682132     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0706297     RMS=    0.7824059877E-02
guidesymcheck> mean and sd:         0.4399102431        0.3925927635 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.7391693991        1.7391693991       -3.0692045959
      51        1.7694983123        1.7694983123       -3.4008310779
guidesymcheck> suggest replacing atom       51 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64279 E=     -119.7959832557 steps=   89 RMS= 0.53721E-02                               t=     3873.6
guidesymcheck> suggest replacing atom       57 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64280 E=     -119.1815482451 steps=   48 RMS= 0.62185E-02                               t=     3873.6
guidesymcheck> mean and sd:         0.4005624048        0.3153776747 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64281 E=    -118.994515591232     steps=   91 RMS= 0.68728E-02 Markov E=    -120.070629739894     t=     3873.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64282 E=    -120.085751068099     steps=   56 RMS= 0.72459E-02 Markov E=    -120.070629739894     t=     3873.7
guidesymopt> initial guidesym value for identity orientation=    -20.25098632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76078464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14813859     iterations=     8 aa     0.206567        -1.54023         2.49329    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78844273     iterations=    18 aa    -0.924670        0.208911         1.23561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08814005     iterations=    10 aa      1.32003        0.303656        0.645982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30000257     iterations=    13 aa     0.959770         2.03485         1.78451    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78844273     iterations=    10 aa    -0.242609        0.874792       -0.772017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24100479     iterations=     8 aa     -1.39658       -0.802658        0.796321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08356891     iterations=     9 aa     -1.34092         1.14246        -1.57760    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78844273     iterations=     6 aa      2.11660       -0.921263        0.500086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08814005     iterations=    12 aa      1.25822        0.615076         1.02771    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01957709     iterations=    12 aa     -1.07178         1.92795       -0.265441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82426928     iterations=    13 aa     -1.14816        -1.76329        0.171522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76078464     iterations=    12 aa    -0.936297       -0.345946       -0.910086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82426928     iterations=    17 aa      1.23203       -0.606091        -2.31036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31472730     iterations=    10 aa    -0.102949       -0.642614E-01    -3.14320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30433638     iterations=    11 aa     -1.67075       -0.792744         2.31717    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01957709     iterations=    13 aa    -0.253121        -1.07531        -1.78184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72158310     iterations=    17 aa      1.87066         1.96080         1.57074    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01957709     iterations=    15 aa      1.07367        0.886386         2.70883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30433638     iterations=     9 aa     -1.11287        0.800911        0.658886    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01957709     iterations=     8 aa     0.628074       -0.710648       -0.374126E-01
guidesymopt> BEST orientation guidesym value     -21.01957709     for aa      1.073674237        0.8863864145         2.708825003     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0857511     RMS=    0.7245941108E-02
guidesymcheck> mean and sd:         0.4181283297        0.3293976100 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240764013        0.3512603774 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64283 E=    -120.078995272424     steps=   81 RMS= 0.54379E-02 Markov E=    -120.085751068099     t=     3873.8
guidesymopt> initial guidesym value for identity orientation=    -20.28508290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81729254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38156970     iterations=    14 aa     0.970083         2.09288       -0.890226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10092780     iterations=     9 aa    -0.815165         1.83984        -1.28082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40983459     iterations=    20 aa      2.40868        0.908808       -0.718201    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81729254     iterations=    17 aa      1.76111         1.31206       -0.244425    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87203270     iterations=     8 aa    -0.454512E-01    0.955687        -1.14379    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87203270     iterations=    11 aa      2.27608       -0.550999        0.702651    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.06413476     iterations=    20 aa    -0.612489        -1.07194        -2.29546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84611646     iterations=     9 aa      1.22597       -0.829751        -2.54258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19884957     iterations=    18 aa      1.38800       -0.913501E-01   -0.644829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39813509     iterations=    27 aa     0.950240E-01     1.71738        -2.34928    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06413476     iterations=     9 aa    -0.638705        -1.06889        -2.32877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84611646     iterations=    14 aa      1.18617       -0.311360E-01    -1.59008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25555649     iterations=    10 aa     -1.19217        -1.18847         1.19330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81729254     iterations=    12 aa      2.39882       -0.547897        -1.12513    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06413476     iterations=    11 aa     -2.35844       -0.676976E-01    0.909958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42535169     iterations=     9 aa     -1.24561         1.08392         1.02399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87203270     iterations=    18 aa     -1.02781        0.156434E-02     1.67248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84611646     iterations=     6 aa     0.802731        0.681044       -0.284530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09516912     iterations=     8 aa     0.211053        -2.78903        0.582604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23167086     iterations=    10 aa     -1.07015         3.02603       -0.297502    
guidesymopt> BEST orientation guidesym value     -21.06413476     for aa    -0.6124885369        -1.071937775        -2.295457472     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0789953     RMS=    0.5437893258E-02
guidesymcheck> mean and sd:         0.4164500826        0.3369674121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4085794834        0.3253890401 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64284 E=    -119.509773099988     steps=   59 RMS= 0.75252E-02 Markov E=    -120.078995272424     t=     3873.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64285 E=    -119.815294530100     steps=  107 RMS= 0.57661E-02 Markov E=    -120.078995272424     t=     3873.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64286 E=    -119.862116698089     steps=  168 RMS= 0.71837E-02 Markov E=    -120.078995272424     t=     3874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64287 E=    -120.078736291611     steps=   71 RMS= 0.69915E-02 Markov E=    -120.078995272424     t=     3874.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64288 E=    -118.296114354406     steps=  135 RMS= 0.64453E-02 Markov E=    -120.078736291611     t=     3874.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64289 E=    -119.324736232574     steps=   97 RMS= 0.61834E-02 Markov E=    -120.078736291611     t=     3874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64290 E=    -120.078306630125     steps=   96 RMS= 0.65772E-02 Markov E=    -120.078736291611     t=     3874.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64291 E=    -120.085214965766     steps=   85 RMS= 0.73990E-02 Markov E=    -120.078306630125     t=     3874.3
guidesymopt> initial guidesym value for identity orientation=    -20.25660079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82303033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04794569     iterations=    10 aa    -0.329594        -1.07757        -1.94605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79365960     iterations=    22 aa     -2.15038         1.49851        -1.54239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89107841     iterations=    10 aa      2.44345        0.171844         1.04221    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04794569     iterations=     8 aa      1.07340        0.166696         1.75140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11276979     iterations=    14 aa     -1.54385        0.325760       -0.830758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36069255     iterations=     8 aa      1.20612        -1.18626        0.899597    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04794569     iterations=    15 aa      1.08900        0.307806         1.96715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82303033     iterations=     7 aa    -0.969086       -0.278600        -1.07071    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75670675     iterations=    18 aa     0.412496E-01     1.16092        -1.46679    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89107841     iterations=     9 aa     -1.12575       -0.222603         2.07623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82303033     iterations=    14 aa    -0.838847       -0.492007       -0.611703    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04794569     iterations=    13 aa     0.580225E-01    -1.01485        -1.31014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79365960     iterations=    15 aa      1.26653       -0.415953        -2.08495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39775771     iterations=    29 aa     -1.27286        0.733954E-02    0.319227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89107841     iterations=     7 aa      2.24742       -0.576978        0.741824    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04794569     iterations=    16 aa    -0.830288        -1.03493        -2.59782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17063858     iterations=     6 aa      1.52868       -0.578691       -0.603124    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04794569     iterations=     8 aa     -1.88327         1.17014        0.273696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39775771     iterations=    11 aa     0.722154        -2.01208        -1.34957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36069255     iterations=    11 aa      1.98954        0.615627        -2.16517    
guidesymopt> BEST orientation guidesym value     -21.04794569     for aa      1.073402556        0.1666957853         1.751402684     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0852150     RMS=    0.7398987925E-02
guidesymcheck> mean and sd:         0.4222187628        0.3459935616 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4172607846        0.3281875155 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64292 E=    -120.078432661569     steps=   56 RMS= 0.64920E-02 Markov E=    -120.085214965766     t=     3874.3
guidesymopt> initial guidesym value for identity orientation=    -20.27564623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83160441    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40426565     iterations=    14 aa     -1.25582        0.179983        0.853365E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40426565     iterations=    10 aa      1.87738       -0.724595E-01    0.210928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39743245     iterations=    12 aa      2.19789        0.368397         2.15389    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83160441     iterations=    13 aa     -1.13606        0.638332        -2.47054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81749267     iterations=    13 aa     0.739252        0.763650       -0.120491    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83160441     iterations=    10 aa      2.24907        0.432489       -0.738040    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90516671     iterations=    10 aa     0.386961         1.01629        -1.83589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81749267     iterations=    18 aa     0.323028         1.03982        0.724179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39743245     iterations=     9 aa    -0.113047         1.53625       -0.195513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83160441     iterations=     9 aa    -0.876914       -0.435798       -0.739276    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90516671     iterations=     9 aa    -0.875308E-01    0.966065        -1.01119    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90516671     iterations=    11 aa     0.189532        -2.27777       -0.599741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17584575     iterations=     8 aa      1.94508       -0.801678       -0.762898    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90516671     iterations=    15 aa      1.54388         2.80634         1.45145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83160441     iterations=     7 aa     0.620343        -1.05760         2.24072    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40426565     iterations=    17 aa    -0.844214         1.07713        -1.21892    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83160441     iterations=    11 aa     0.113426         2.28319        0.723862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17584575     iterations=    13 aa      1.76789         1.01070        0.377190    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90516671     iterations=    14 aa      2.46017        0.749914         1.20872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81749267     iterations=    16 aa      1.07927        0.305092        -1.06678    
guidesymopt> BEST orientation guidesym value     -20.90516671     for aa     0.3869608022         1.016288957        -1.835890304     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0784327     RMS=    0.6492014511E-02
guidesymcheck> mean and sd:         0.4315484196        0.3056281972 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4339754159        0.2873827397 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64293 E=    -119.870723199212     steps=   93 RMS= 0.65756E-02 Markov E=    -120.078432661569     t=     3874.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64294 E=    -120.077985379641     steps=   61 RMS= 0.71295E-02 Markov E=    -120.078432661569     t=     3874.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64295 E=    -120.078612961692     steps=   72 RMS= 0.76228E-02 Markov E=    -120.077985379641     t=     3874.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64296 E=    -119.481711554159     steps=  131 RMS= 0.66919E-02 Markov E=    -120.078612961692     t=     3874.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64297 E=    -118.863034602176     steps=  103 RMS= 0.78288E-02 Markov E=    -120.078612961692     t=     3874.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64298 E=    -120.077904946244     steps=   61 RMS= 0.73513E-02 Markov E=    -120.078612961692     t=     3874.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64299 E=    -119.278905039104     steps=  106 RMS= 0.61778E-02 Markov E=    -120.077904946244     t=     3874.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64300 E=    -120.084288956505     steps=   86 RMS= 0.62221E-02 Markov E=    -120.077904946244     t=     3874.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.24456547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11893301    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13007508     iterations=     4 aa     -1.17131       -0.921536       -0.462216E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72813976     iterations=     9 aa      2.35799       -0.565433        -1.13355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26690228     iterations=    12 aa     0.774100         1.47846        -1.18828    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76099848     iterations=    11 aa     0.623972        0.862847        0.118600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36845546     iterations=    13 aa    -0.442374        -1.13886       -0.158426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76099848     iterations=    21 aa     0.586772        -2.21702         1.09852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27161110     iterations=     8 aa     0.883423E-01   -0.361255E-01    -2.96341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27161110     iterations=    17 aa      1.22457        -2.84778        0.768176E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76099848     iterations=    19 aa     -1.79455        -1.09578       -0.402153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76099848     iterations=    16 aa    -0.148380        -2.16295        0.744910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91422745     iterations=    12 aa      2.22149       -0.631547        0.753044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11552034     iterations=    10 aa     -1.44885        -1.19304         1.82095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31634544     iterations=    16 aa      1.78211        0.879517        0.857266    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91422745     iterations=    12 aa      1.34458        -1.74142        0.653313E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91422745     iterations=     9 aa      1.71512        -1.40574        0.317634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26690228     iterations=    10 aa      1.06297        -1.25118        0.655985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91422745     iterations=     9 aa    -0.531524        0.778026        0.306965E-03
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76099848     iterations=    11 aa     -2.30937        0.710804        -1.31393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18672403     iterations=    14 aa     0.652513         1.75304        -1.43588    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36845546     iterations=    13 aa     -1.37856       -0.382239        -1.74428    
guidesymopt> BEST orientation guidesym value     -21.11893301     for aa      1.047949447        0.7717035699         2.557613520     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0842890     RMS=    0.6222114368E-02
guidesymcheck> mean and sd:         0.4261772849        0.3394284217 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.6207528284        1.6207528284       -3.4764796830
guidesymcheck> mean and sd:         0.4285657445        0.3307138431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64301 E=    -119.821177914169     steps=   97 RMS= 0.67224E-02 Markov E=    -120.084288956505     t=     3874.9
guidesymopt> initial guidesym value for identity orientation=    -20.21795859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24308886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39827728     iterations=     7 aa     -1.99542       -0.364988E-01     1.35573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.00943256     iterations=    17 aa     -2.81170         1.26614         1.56881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39827728     iterations=     9 aa    -0.323775         1.78072       -0.626070    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39632692     iterations=    14 aa     -1.05307         1.36155        -1.43490    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30879376     iterations=    19 aa     0.652247       -0.668195       -0.696875E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29538088     iterations=    11 aa    -0.308077         1.43686        0.188048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24308886     iterations=    24 aa     0.610570        0.579054       -0.603058E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87841735     iterations=    23 aa    -0.916881        0.311670        0.762264    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30879376     iterations=     8 aa     0.844736       -0.432378        0.593359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87841735     iterations=    23 aa      1.06793         1.02668        -2.90018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39632692     iterations=    14 aa    -0.355554         1.99069        -2.08358    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30879376     iterations=     9 aa     0.307399         2.37720       -0.950662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24863802     iterations=     9 aa      2.77353         1.57460       -0.942618E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34389009     iterations=    15 aa      2.82190        0.877798       -0.116599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24308886     iterations=    21 aa     0.496842        0.682744        0.283416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00943256     iterations=    14 aa     -1.12006        0.100272        -1.62825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12490020     iterations=    22 aa      1.78379       -0.705952        -1.35383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00943256     iterations=    15 aa      2.31409       -0.670765E-01   -0.927467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29546608     iterations=    17 aa      1.81531        -1.41304        -1.11444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.24308886     iterations=    15 aa      1.37412        -2.31636         1.16579    
guidesymopt> BEST orientation guidesym value     -21.30879376     for aa     0.6522465339       -0.6681950222       -0.6968746345E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8211779     RMS=    0.6722449842E-02
guidesymcheck> mean and sd:         0.3964744073        0.3254560535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6277530252        1.6277530252       -3.4988577594
guidesymcheck> mean and sd:         0.3808059617        0.2833011024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64302 E=    -119.118661502508     steps=  104 RMS= 0.67597E-02 Markov E=    -119.821177914169     t=     3875.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64303 E=    -119.598595664044     steps=  106 RMS= 0.70602E-02 Markov E=    -119.821177914169     t=     3875.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64304 E=    -119.642497058062     steps=  193 RMS= 0.79436E-02 Markov E=    -119.821177914169     t=     3875.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64305 E=    -119.817366425823     steps=   65 RMS= 0.52592E-02 Markov E=    -119.821177914169     t=     3875.2
guidesymopt> initial guidesym value for identity orientation=    -20.17656359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19809428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05903704     iterations=     9 aa     0.583957        -2.27508       -0.715718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09902758     iterations=    18 aa     -1.11354       -0.114989E-01    -1.39292    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19809428     iterations=    13 aa     -1.54730        -1.65111        0.355393E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19809428     iterations=    10 aa     0.226354        0.892176         1.00294    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19809428     iterations=    16 aa      2.19393        -1.89768         1.36025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05903704     iterations=    11 aa    -0.960566       -0.139119E-01     1.20564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.05903704     iterations=    14 aa    -0.624571        -2.48974        -1.14455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32357117     iterations=     9 aa      1.45406       -0.754926       -0.246410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14445333     iterations=     9 aa     0.361068        -1.39118        0.869954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.05903704     iterations=    14 aa    -0.795378        0.423769        0.271249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05903704     iterations=    12 aa     0.532987        -2.29511       -0.738061    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32357117     iterations=     9 aa      1.13085        -1.26051       -0.792815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09902758     iterations=    20 aa     0.887890        -1.13023         2.56874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05903704     iterations=    17 aa      2.32328       -0.776622E-01    0.634158    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19809428     iterations=    26 aa     0.212022        -2.42553        0.877626    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19809428     iterations=    15 aa     -1.53295         2.64764        -1.39029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09902758     iterations=    17 aa     0.710955         2.05560        0.535239    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32415994     iterations=    17 aa      1.06687        0.724088         2.50657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05903704     iterations=     9 aa     0.588721E-01     1.05153        -1.82882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09902758     iterations=    12 aa     0.498253        -1.17417         2.13243    
guidesymopt> BEST orientation guidesym value     -21.32415994     for aa      1.066870292        0.7240883528         2.506568127     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8173664     RMS=    0.5259152014E-02
guidesymcheck> mean and sd:         0.4091780375        0.3423580333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4650761780        1.4650761780       -3.4806986067
guidesymcheck> mean and sd:         0.3884639132        0.3017060691 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64306 E=    -119.821113709422     steps=   83 RMS= 0.72531E-02 Markov E=    -119.817366425823     t=     3875.3
guidesymopt> initial guidesym value for identity orientation=    -20.14738933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11797035    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.28650838     iterations=     6 aa     -2.32673        0.116614        0.810891    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03654407     iterations=    10 aa      2.23491       -0.440242        0.474212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34317175     iterations=     8 aa      1.29839         1.21904         1.23213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26996837     iterations=    12 aa    -0.172059        0.170792        -2.97403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03654407     iterations=     9 aa      1.99480        -1.01956        0.177439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11797035     iterations=    17 aa      1.57639        -2.21143         1.27461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11797035     iterations=    14 aa      1.02194       -0.583900        -2.38590    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11797035     iterations=    11 aa     -1.58900        -1.59770        0.371038E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01578719     iterations=    11 aa    -0.891212       -0.520269       -0.403990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26996837     iterations=    11 aa      2.09516         2.11898        0.196092E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20346655     iterations=     9 aa      1.21983         1.11225        -1.47939    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03654407     iterations=    12 aa    -0.516243        0.766575       -0.636534    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.28650838     iterations=    18 aa    -0.180791        -1.06839        -1.71320    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28650838     iterations=    16 aa      2.15298         1.86016        -1.44625    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.28650838     iterations=    10 aa     -1.85221         1.20778        0.251268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03654407     iterations=    15 aa    -0.972928       -0.600369         2.17572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26903294     iterations=     9 aa     -1.87604         1.86818        0.817721    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11797035     iterations=    16 aa     0.849553        0.332709       -0.766775    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26996837     iterations=    14 aa    -0.849030E-01   -0.141441        0.638963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15860061     iterations=     8 aa      2.95406       -0.395390         1.01897    
guidesymopt> BEST orientation guidesym value     -21.28650838     for aa      2.152982250         1.860164938        -1.446251984     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8211137     RMS=    0.7253115805E-02
guidesymcheck> mean and sd:         0.3897327839        0.2968145287 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4071981134        0.3321711380 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64307 E=    -119.237619571269     steps=  109 RMS= 0.46391E-02 Markov E=    -119.821113709422     t=     3875.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64308 E=    -119.091720535687     steps=   77 RMS= 0.65859E-02 Markov E=    -119.821113709422     t=     3875.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64309 E=    -119.859152865825     steps=   84 RMS= 0.58227E-02 Markov E=    -119.821113709422     t=     3875.5
guidesymopt> initial guidesym value for identity orientation=    -20.39099736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01545910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47635540     iterations=    10 aa     -2.04047        -2.40371        0.273093    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25847789     iterations=    17 aa    -0.422276         2.21448       -0.650284    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61565580     iterations=     7 aa     -1.46768       -0.553469        0.487078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29019851     iterations=    14 aa     -1.88511        0.379648         2.28562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32376058     iterations=    13 aa    -0.305773         1.53618         2.50445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61565580     iterations=    19 aa    -0.901864         1.60327        -1.68589    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25847789     iterations=    18 aa    -0.743959         2.09013       -0.484116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61565580     iterations=     9 aa      1.48400       -0.720097       -0.778675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08561169     iterations=    13 aa    -0.750205        0.517514        0.738672E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00160096     iterations=     8 aa     -1.42096         2.03415         1.25400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45733251     iterations=     8 aa     -1.26417         1.25316        0.912321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21974540     iterations=    13 aa    -0.432409         1.01627         2.16455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42716711     iterations=    11 aa    -0.603102E-01   -0.135229         2.14454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00160096     iterations=    17 aa      2.27686        -1.61966        -1.52220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08561169     iterations=    22 aa      2.32526        0.724900        0.967765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.21974540     iterations=    12 aa      1.02348       -0.520549        -2.32747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01545910     iterations=    15 aa      2.07675        0.667706       -0.648824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08561169     iterations=    29 aa      1.35609        0.986300        -3.27117    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25847789     iterations=    16 aa     0.100874        -1.03179        -1.23577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08561169     iterations=    15 aa    -0.713367        0.567035       -0.521029E-01
guidesymopt> BEST orientation guidesym value     -21.25847789     for aa    -0.4222759895         2.214481313       -0.6502841813     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8591529     RMS=    0.5822724473E-02
guidesymcheck> mean and sd:         0.4229494899        0.3230307605 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4250304494        0.3382939988 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64310 E=    -119.859972744014     steps=   58 RMS= 0.74240E-02 Markov E=    -119.859152865825     t=     3875.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64311 E=    -118.912275203673     steps=   97 RMS= 0.60024E-02 Markov E=    -119.859972744014     t=     3875.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64312 E=    -119.721174214172     steps=  158 RMS= 0.72657E-02 Markov E=    -119.859972744014     t=     3875.7
guidesymopt> initial guidesym value for identity orientation=    -20.36007425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10749972    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43924074     iterations=     9 aa     0.125139       -0.521162E-01    0.237574    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11894794     iterations=    13 aa     0.221269        -1.12313         1.57018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55638131     iterations=    19 aa     -1.51409       -0.279398        0.349524    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11894794     iterations=    14 aa      2.06847        0.737917       -0.642857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38793996     iterations=     9 aa     -1.04099        -2.71795        0.338028    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00164433     iterations=    13 aa     -2.34760        0.945148        -1.12243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84043188     iterations=    10 aa      1.92366         2.31730         1.31481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22795617     iterations=     7 aa    -0.417519         2.14326        0.345567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84422088     iterations=     9 aa      1.66195        -1.58319        0.166967E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88811883     iterations=    37 aa      1.70555        0.566744        -3.23419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43924074     iterations=     9 aa    -0.495870         3.01214       -0.161173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00164433     iterations=     8 aa     -2.26942       -0.407980       -0.612967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23817570     iterations=    14 aa    -0.234754E-02    0.444722        -2.17123    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11894794     iterations=    11 aa    -0.283319        -1.00227        0.726848    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.11894794     iterations=     9 aa      2.23169        -1.45989        -1.47811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39927491     iterations=    15 aa     0.539716       -0.331369       -0.667431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39927491     iterations=     9 aa     -2.52896       -0.169463        0.218937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00164433     iterations=    16 aa     -1.61225        -1.54298        0.121463E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22795617     iterations=     9 aa     0.519045       -0.903411         1.15394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84422088     iterations=    12 aa    -0.285514        0.827666       -0.865369    
guidesymopt> BEST orientation guidesym value     -21.11894794     for aa      2.068468445        0.7379165884       -0.6428568733     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7211742     RMS=    0.7265725492E-02
guidesymcheck> mean and sd:         0.4443505805        0.3151013405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4427029775        1.4427029775       -3.7649032039
guidesymcheck> mean and sd:         0.4274672782        0.3158499698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.7279512004        2.3216915038       -3.3682259885
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64313 E=    -119.548107597485     steps=  113 RMS= 0.66554E-02 Markov E=    -119.721174214172     t=     3875.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64314 E=    -118.711554358352     steps=  105 RMS= 0.62500E-02 Markov E=    -119.721174214172     t=     3875.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64315 E=    -118.754864101854     steps=   84 RMS= 0.74253E-02 Markov E=    -119.721174214172     t=     3875.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64316 E=    -119.722991654648     steps=   59 RMS= 0.56428E-02 Markov E=    -119.721174214172     t=     3875.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64317 E=    -119.556153977665     steps=   74 RMS= 0.72228E-02 Markov E=    -119.722991654648     t=     3876.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64318 E=    -119.475469633113     steps=  138 RMS= 0.71916E-02 Markov E=    -119.722991654648     t=     3876.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64319 E=    -119.834870071328     steps=  106 RMS= 0.79591E-02 Markov E=    -119.722991654648     t=     3876.1
guidesymopt> initial guidesym value for identity orientation=    -20.29248515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10104174    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82057362     iterations=    13 aa     0.449228         1.01412        -1.87726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89895483     iterations=     9 aa     -1.11925        -2.52391        -1.15668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45207289     iterations=    10 aa     0.783852        -1.26119        -2.58514    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10104174     iterations=    19 aa     -1.14813       -0.676073E-01    -1.54955    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10104174     iterations=    23 aa      1.44980         1.54666       -0.118906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89895483     iterations=    10 aa    -0.634242        0.498823       -0.112134    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10104174     iterations=    10 aa    -0.699000       -0.750271       -0.176601    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42602119     iterations=    14 aa      1.00171         1.72991         1.88280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89895483     iterations=    20 aa      1.96425         1.94650         1.16004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49340965     iterations=     8 aa      1.41765       -0.857144       -0.821369    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89895483     iterations=    13 aa     0.132022        0.975216        -2.05405    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89895483     iterations=    15 aa    -0.748756        0.314469        0.395932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82560052     iterations=    12 aa    -0.797837        0.225065         1.22517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03100247     iterations=    29 aa     -1.39007        -1.79055        0.976162E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37644801     iterations=    10 aa     -1.64732        0.903918         1.42271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49340965     iterations=     8 aa     -1.16316        -1.24425         1.28716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02108340     iterations=    15 aa     0.923524         2.26202        -1.30660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69151325     iterations=    16 aa     0.886679E-01     1.22400         1.32720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03100247     iterations=    13 aa     0.675089        0.562601       -0.231669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28889733     iterations=     8 aa     -1.10622        0.115567        0.179755    
guidesymopt> BEST orientation guidesym value     -21.10104174     for aa      1.449800498         1.546663200       -0.1189061335     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8348701     RMS=    0.7959120772E-02
guidesymcheck> mean and sd:         0.4470007406        0.3219994714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538479440        0.3341732383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.5764048425        2.1408219470       -3.3033839536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64320 E=    -119.186497485148     steps=  104 RMS= 0.55770E-02 Markov E=    -119.834870071328     t=     3876.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64321 E=    -119.557663707540     steps=   96 RMS= 0.72166E-02 Markov E=    -119.834870071328     t=     3876.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64322 E=    -119.593219003194     steps=   97 RMS= 0.67851E-02 Markov E=    -119.834870071328     t=     3876.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64323 E=    -118.765956812014     steps=   79 RMS= 0.73417E-02 Markov E=    -119.834870071328     t=     3876.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64324 E=    -119.398835281685     steps=  118 RMS= 0.72032E-02 Markov E=    -119.834870071328     t=     3876.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64325 E=    -119.782764139585     steps=  136 RMS= 0.67175E-02 Markov E=    -119.834870071328     t=     3876.5
guidesymopt> initial guidesym value for identity orientation=    -20.32646404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48487292    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91979632     iterations=    14 aa      2.25736        0.324367        0.859435    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09554288     iterations=    12 aa     0.958385       -0.807067        -2.72942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50658718     iterations=    11 aa     0.949327         1.11403        -1.41873    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09554288     iterations=    15 aa     0.507525        0.696027        0.273672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86053100     iterations=    15 aa    -0.427929       -0.932607        0.714191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55341259     iterations=    10 aa     -1.56399        0.128284       -0.734289E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85080703     iterations=    11 aa    -0.253886        -2.54394       -0.982627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85080703     iterations=    12 aa    -0.895454       -0.583118E-01     1.27875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90801568     iterations=    11 aa     0.692703E-01    -1.07451         1.12034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84478493     iterations=    11 aa     0.115589        0.875789        -1.61462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27135576     iterations=    11 aa     -2.75828       -0.292702E-01   -0.113680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55341259     iterations=    11 aa      1.57316        0.106201E-01    0.657265E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84478493     iterations=    12 aa     0.155943E-01    -2.46861       -0.671690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46088065     iterations=    11 aa     -2.24547         1.88004        0.224677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90801568     iterations=    10 aa     0.147986        -1.08268         1.24862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50658718     iterations=     8 aa     0.891827         1.14121        -1.35002    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48487292     iterations=    14 aa    -0.377937E-01   -0.130495        -1.63503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33244392     iterations=    17 aa     -1.53470        0.421113E-01    -1.21761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90801568     iterations=    14 aa    -0.642390       -0.788827       -0.239336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50658718     iterations=    10 aa     -1.65693        -1.28525        -1.40768    
guidesymopt> BEST orientation guidesym value     -21.09554288     for aa     0.5075246612        0.6960268961        0.2736724819     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7827641     RMS=    0.6717480907E-02
guidesymcheck> mean and sd:         0.4341606391        0.3437096939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4735534288        1.4735534288       -3.5717435559
guidesymcheck> mean and sd:         0.4578071138        0.3591588369 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64326 E=    -118.488528915996     steps=  104 RMS= 0.69564E-02 Markov E=    -119.782764139585     t=     3876.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64327 E=    -119.321677041104     steps=  104 RMS= 0.70945E-02 Markov E=    -119.782764139585     t=     3876.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64328 E=    -119.860713068824     steps=   94 RMS= 0.56268E-02 Markov E=    -119.782764139585     t=     3876.7
guidesymopt> initial guidesym value for identity orientation=    -20.50400548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44330456    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04190176     iterations=    10 aa     0.568737       -0.825568       -0.257275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01182972     iterations=    14 aa     -1.00939       -0.273370       -0.845195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64023240     iterations=     9 aa    -0.689207       -0.236121        -1.21637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04190176     iterations=    15 aa      1.07185         2.23965        -1.25851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65531672     iterations=    10 aa      1.51251        0.289229        0.281796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04190176     iterations=     7 aa    -0.679188E-01    -1.10503        -1.46205    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.44330456     iterations=    10 aa    -0.434241        0.972547         2.19474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88519721     iterations=     8 aa      1.74162         1.34684       -0.379896    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44330456     iterations=    12 aa     0.884106        0.163736        -1.16779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.01182972     iterations=     8 aa      2.24248       -0.955409        -1.22121    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88519721     iterations=    19 aa    -0.612456       -0.748590       -0.200200    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90545511     iterations=    24 aa    -0.628582        0.451224        0.432564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04190176     iterations=    20 aa      1.34801         2.16800        -1.34297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.01182972     iterations=    19 aa    -0.380785       -0.974963        0.856251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01182972     iterations=    15 aa      2.23002        0.133128       -0.766888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65531672     iterations=    10 aa    -0.228215        -2.28641        -2.37096    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88519721     iterations=    11 aa     -1.30740         2.10722         1.17667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65531672     iterations=     7 aa     -1.23800        -1.22705         1.16771    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88519721     iterations=    10 aa      2.07499        0.885098       -0.658322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01182972     iterations=     8 aa      1.06537         1.87259        0.381009    
guidesymopt> BEST orientation guidesym value     -21.44330456     for aa     -1.351555274        -1.861979258        0.1406421447     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8607131     RMS=    0.5626777662E-02
guidesymcheck> mean and sd:         0.4220877052        0.3459053094 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5009207769        1.5009207769       -3.1784967555
guidesymcheck> mean and sd:         0.4127746869        0.3297469356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.4242432871        1.8765421707       -3.4395138659
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64329 E=    -119.967959958455     steps=  122 RMS= 0.69546E-02 Markov E=    -119.860713068824     t=     3876.8
guidesymopt> initial guidesym value for identity orientation=    -20.13267400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01093672    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82316384     iterations=    21 aa      1.75351        -1.36120        0.188541E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01093672     iterations=    18 aa     -1.89778         1.06005        0.566360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80300134     iterations=     9 aa      1.83316         1.14490       -0.231853    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01093672     iterations=     9 aa     0.209652        -1.02296       -0.683711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41342757     iterations=    10 aa    -0.971087         1.64862        -1.53255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23998901     iterations=    18 aa     -1.08994        -1.25261        -1.25562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80300134     iterations=    10 aa     -1.13183        0.384993        -1.96129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80300134     iterations=    13 aa    -0.728554       -0.669424       -0.281628E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01093672     iterations=    14 aa      2.57348         1.23897        -1.58729    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01093672     iterations=    18 aa     -2.41344       -0.796905         1.37685    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80300134     iterations=     6 aa     0.989978        -1.09145         2.73106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82316384     iterations=    13 aa    -0.925113        0.220003        0.822096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80300134     iterations=    11 aa     -1.10947        0.719833        -2.38335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99298329     iterations=    10 aa    -0.119182         1.40420        0.471736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04536411     iterations=    11 aa      2.03016        0.480456E-01    -1.64741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04536411     iterations=    12 aa      1.69463        0.718491        -1.15272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41342757     iterations=     9 aa     -1.21371         1.35341        -1.26217    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17902715     iterations=    10 aa    -0.800792         1.00177         2.58460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82316384     iterations=    10 aa    -0.939191       -0.906498         2.60774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80300134     iterations=     9 aa      1.88949        -2.02843        -1.49528    
guidesymopt> BEST orientation guidesym value     -21.17902715     for aa    -0.8007923429         1.001768934         2.584602053     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9679600     RMS=    0.6954582330E-02
guidesymcheck> mean and sd:         0.4314737351        0.3402617260 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5246141954        1.5246141954       -2.9774066299
      57        1.5577294125        1.5577294125       -3.3340031214
guidesymcheck> suggest replacing atom       57 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64330 E=     -119.3917916567 steps=   53 RMS= 0.76977E-02                               t=     3876.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64331 E=     -119.3596535040 steps=   63 RMS= 0.66953E-02                               t=     3876.9
guidesymcheck> mean and sd:         0.3995211005        0.2883141174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4507191691        2.5239668682       -3.5384780297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64332 E=    -119.393638767286     steps=   83 RMS= 0.73557E-02 Markov E=    -119.967959958455     t=     3877.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64333 E=    -119.594597935997     steps=  117 RMS= 0.67101E-02 Markov E=    -119.967959958455     t=     3877.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64334 E=    -119.958616249575     steps=  105 RMS= 0.65674E-02 Markov E=    -119.967959958455     t=     3877.1
guidesymopt> initial guidesym value for identity orientation=    -20.05025228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97174947    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70652975     iterations=    14 aa      2.35329        -1.80891         1.45410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78290813     iterations=    13 aa      2.38716        0.737746        0.918591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11322846     iterations=     9 aa      1.27982         1.20991        -1.31123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80884381     iterations=     7 aa    -0.525335       -0.810495        0.362065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70652975     iterations=    24 aa    -0.853001         1.05948         2.72560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14028527     iterations=     8 aa     -1.15299        -1.43594        -1.05523    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70652975     iterations=    14 aa     -1.73305        -1.38375       -0.633836E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78290813     iterations=    17 aa      1.36153        -1.86967       -0.294690    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97174947     iterations=    10 aa      1.13005        0.121012         1.73933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80884381     iterations=    10 aa     -1.04410       -0.656340E-01    -1.34969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70652975     iterations=    27 aa      1.37411        -2.28919         1.30643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17250809     iterations=     9 aa     -2.45726        -1.70890        0.299557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80884381     iterations=    13 aa      2.16838        -1.56195        -1.37629    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78290813     iterations=    13 aa      1.86489        -1.33792        0.334581E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14028527     iterations=    12 aa     -1.89328       -0.851291        -1.66709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86062826     iterations=    11 aa      2.62928       -0.292880         1.24582    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97174947     iterations=    21 aa      1.16590        0.472385         2.22291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11322846     iterations=     7 aa    -0.671263        -1.45391       -0.756316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17250809     iterations=    18 aa    -0.117732        -3.19745        0.364324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11322846     iterations=     6 aa     0.818420E-01    -1.54886        0.618078E-02
guidesymopt> BEST orientation guidesym value     -20.97174947     for aa      1.165895398        0.4723850076         2.222912533     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9586162     RMS=    0.6567438964E-02
guidesymcheck> mean and sd:         0.4255670786        0.3082308731 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3924475842        1.3924475842       -3.2424638523
      16        1.4697304253        1.4697304253       -3.7611474133
guidesymcheck> suggest replacing atom       16 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64335 E=     -118.3482597816 steps=  119 RMS= 0.63732E-02                               t=     3877.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64336 E=     -119.8753864060 steps=  115 RMS= 0.64050E-02                               t=     3877.3
guidesymcheck> mean and sd:         0.4452373926        0.3285921417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.5211149100        1.8987594283       -2.9302491741
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64337 E=    -118.839102005065     steps=   86 RMS= 0.79764E-02 Markov E=    -119.958616249575     t=     3877.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64338 E=    -120.080899693115     steps=   72 RMS= 0.67013E-02 Markov E=    -119.958616249575     t=     3877.4
guidesymopt> initial guidesym value for identity orientation=    -20.13385558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04532375    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.95501222     iterations=     6 aa    -0.344432         2.33393         1.00318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95501222     iterations=     8 aa     0.876742        -1.08082         2.58897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57547069     iterations=     9 aa     0.420275         2.32076        -2.32743    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04532375     iterations=     7 aa     0.244612       -0.991835       -0.931891    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04532375     iterations=    17 aa     0.802898E-01    -1.05071        -1.23212    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81405764     iterations=     8 aa    -0.422280         1.06933         2.17393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11287531     iterations=    11 aa      1.98739        0.190682         2.30579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20361200     iterations=     9 aa      1.66681         1.65337        -1.82179    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83920150     iterations=     9 aa      2.22844         1.47062         1.13752    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04532375     iterations=    15 aa      1.14078        0.663869         2.41018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26277879     iterations=    10 aa      2.61827         1.57012       -0.435699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81405764     iterations=    11 aa    -0.981103        0.997673         2.85078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23524280     iterations=     9 aa     -1.74787       -0.264597       -0.927241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81405764     iterations=    14 aa      1.02875       -0.654261        -2.40937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36928383     iterations=     7 aa     0.684193E-01   -0.205417         2.60444    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04532375     iterations=    20 aa    -0.514483         2.16132       -0.586311    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04532375     iterations=    11 aa    -0.310263         2.22512       -0.689300    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04532375     iterations=    10 aa     -2.31425        -1.00883         1.27117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10011084     iterations=     6 aa      1.93162       -0.821973         1.68321    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04532375     iterations=    10 aa     -2.35726       -0.568492         1.12758    
guidesymopt> BEST orientation guidesym value     -21.04532375     for aa     -2.357262892       -0.5684917402         1.127580952     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0808997     RMS=    0.6701252546E-02
guidesymcheck> mean and sd:         0.4419740446        0.3404263234 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.5636082559        1.5636082559       -2.5527965655
      14        1.5795666905        1.5795666905       -2.9409815461
guidesymcheck> suggest replacing atom       14 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64339 E=     -120.0955565500 steps=  100 RMS= 0.61408E-02                               t=     3877.5
guidesymcheck> suggest replacing atom       30 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64340 E=     -120.0026641796 steps=   95 RMS= 0.76118E-02                               t=     3877.5
guidesymcheck> mean and sd:         0.4219916383        0.2972870187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.3466876679        2.0911914552       -3.7431455051
guidesymcheck> new minimum improves the energy from     -120.0808997     to     -120.0955566    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64341 E=    -118.990211365713     steps=  132 RMS= 0.51196E-02 Markov E=    -120.095556550027     t=     3877.6
guidesymopt> initial guidesym value for identity orientation=    -20.17621571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90235673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55920401     iterations=    10 aa     0.798579       -0.324877E-01    -2.05024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82122221     iterations=     9 aa      1.06650         1.85974        0.300567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55169198     iterations=    11 aa     -1.28242         1.28833        -2.51009    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94052969     iterations=    14 aa      2.16084         1.10986         1.01102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75694114     iterations=     8 aa    -0.918121        -1.69253         1.67359    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94052969     iterations=    15 aa     0.123049        -2.44831        -1.05130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31676638     iterations=     7 aa     0.354918        0.254164         2.10565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75694114     iterations=    12 aa      1.50637        0.346454        0.459866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49564388     iterations=    16 aa      2.23036        0.970742       -0.463675    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94052969     iterations=    22 aa      2.25528       -0.900462E-01    0.504019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90235673     iterations=    10 aa      1.02174       -0.177992         1.14592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75694114     iterations=     8 aa     -1.59718        0.241491       -0.134609    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20430995     iterations=     8 aa    -0.466276       -0.418435        -1.95517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21636931     iterations=     7 aa      1.75217         1.05351        -1.63749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12679222     iterations=     9 aa    -0.370411        -1.06440         2.17871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55920401     iterations=    10 aa     0.814744       -0.855910E-01    -2.17060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11607601     iterations=    10 aa     0.491738        -1.69809       -0.704362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82122221     iterations=     7 aa     -1.16654        0.287157        -1.86380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31676638     iterations=    10 aa     -2.59183        -1.28063        0.412249    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94052969     iterations=    17 aa      1.84094        -1.22471       -0.968545E-01
guidesymopt> BEST orientation guidesym value     -20.94052969     for aa      2.160842630         1.109862235         1.011024818     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0955566     RMS=    0.5119639190E-02
guidesymcheck> mean and sd:         0.4776787856        0.4123530384 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.8427291912        1.8427291912       -3.6961517459
      33        2.1534865176        2.1534865176       -3.3222106253
guidesymcheck> suggest replacing atom       33 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64342 E=     -119.4088832976 steps=   93 RMS= 0.64813E-02                               t=     3877.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64343 E=     -120.5162832238 steps=  113 RMS= 0.61973E-02                               t=     3877.7
guidesymcheck> mean and sd:         0.4377950895        0.3433636501 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7935693540        2.3448550575       -3.9122919356
guidesymcheck> new minimum improves the energy from     -120.0955566     to     -120.5162832    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64344 E=    -120.518199125793     steps=   72 RMS= 0.65887E-02 Markov E=    -120.516283223844     t=     3877.8
guidesymopt> initial guidesym value for identity orientation=    -19.95501936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65657409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04200367     iterations=     7 aa      1.82537       -0.112583       -0.478474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14503147     iterations=     9 aa     0.141657        -2.22532         1.62070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64106723     iterations=    27 aa     0.370210        -2.45327         1.08082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34609204     iterations=    18 aa    -0.716968       -0.935917         2.68447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07011938     iterations=     7 aa      2.38792         1.49763       -0.122918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64106723     iterations=    14 aa    -0.778952        -2.15393        0.613822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16554769     iterations=    10 aa     0.485553        -1.84792        0.565831    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68526912     iterations=    12 aa    -0.221982        -1.26015        -1.64455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46516851     iterations=     8 aa     -2.01875        0.843799       -0.211603E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64106723     iterations=    20 aa    -0.288782        -2.34326        0.837357    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68526912     iterations=     7 aa      1.18474       -0.171139         1.18639    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34609204     iterations=    14 aa      2.31888       -0.378702        0.377791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96956184     iterations=     8 aa    -0.459596        0.209107         2.71981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23789817     iterations=    12 aa     -1.72910        -1.80831        -1.12645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17946329     iterations=    20 aa     -1.28295        -2.92356        0.412940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65657409     iterations=     7 aa     0.541895        -1.17557         2.20646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46479625     iterations=     7 aa     0.831658       -0.712060         2.11654    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07797868     iterations=     8 aa    -0.145555         1.50770       -0.911623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13766161     iterations=    10 aa    -0.560917        -1.35661       -0.874730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46479625     iterations=    10 aa    -0.318175       -0.823500       -0.154122    
guidesymopt> BEST orientation guidesym value     -20.68526912     for aa      1.184740339       -0.1711388754         1.186391371     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5181991     RMS=    0.6588659556E-02
guidesymcheck> mean and sd:         0.4585782103        0.2968755274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4641692053        0.3210310919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64345 E=    -118.798064692842     steps=  107 RMS= 0.58426E-02 Markov E=    -120.518199125793     t=     3877.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64346 E=    -120.713142253769     steps=   87 RMS= 0.61523E-02 Markov E=    -120.518199125793     t=     3877.9
guidesymopt> initial guidesym value for identity orientation=    -20.11089215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64171185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55336312     iterations=     8 aa     -1.54410        0.550413       -0.573351    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39830779     iterations=    14 aa     -2.57861         1.05818        0.574037E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40335581     iterations=     9 aa     0.380862         1.32097        0.589092    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39830779     iterations=     7 aa     -2.14129         1.78933       -0.958058E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55336312     iterations=     9 aa      1.15399        -1.24306        -1.32609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55336312     iterations=     6 aa    -0.365039        -2.04708         1.95932    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81595541     iterations=     8 aa     -1.80121         1.10889        0.460100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70870551     iterations=    14 aa    -0.193505        -1.08062        0.410132    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88847746     iterations=    15 aa     -2.13786       -0.929438       -0.243225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21619545     iterations=    14 aa      1.38608       -0.962774       -0.218486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55336312     iterations=     6 aa      1.52680        0.144008        0.102848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67640126     iterations=     8 aa    -0.996014       -0.310159         1.30957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81595541     iterations=    19 aa    -0.576896        -1.14881        -1.95975    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88847746     iterations=    11 aa      2.19584        -2.05558         1.29448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50089264     iterations=    10 aa    -0.171624        -1.81688       -0.653431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81595541     iterations=    12 aa      1.87791         1.80585        -1.51368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70870551     iterations=    13 aa    -0.941017         2.01218         1.00434    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70870551     iterations=    10 aa    -0.588639       -0.921579       -0.292994    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88847746     iterations=     9 aa     -1.47131         2.59483        -1.28987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21619545     iterations=     8 aa     -1.38174        0.477897        0.210024    
guidesymopt> BEST orientation guidesym value     -20.88847746     for aa     -1.471305837         2.594828819        -1.289869649     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7131423     RMS=    0.6152260721E-02
guidesymcheck> mean and sd:         0.4644883868        0.3487006914 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6540082437        1.6540082437       -3.8115442033
guidesymcheck> mean and sd:         0.4579616069        0.3182617820 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64347 E=    -120.711056892883     steps=   80 RMS= 0.46738E-02 Markov E=    -120.713142253769     t=     3878.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64348 E=    -119.092424524099     steps=  106 RMS= 0.65686E-02 Markov E=    -120.711056892883     t=     3878.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64349 E=    -120.709454244909     steps=   83 RMS= 0.74327E-02 Markov E=    -120.711056892883     t=     3878.1
guidesymopt> initial guidesym value for identity orientation=    -20.13678727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30753766    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90037458     iterations=     8 aa     -2.41208        0.786016       -0.932078    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91236609     iterations=    12 aa    -0.310581         2.33635       -0.672916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91236609     iterations=     9 aa    -0.817640         2.15105       -0.442415    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91236609     iterations=    11 aa    -0.453944        -1.01965        -2.21333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57700066     iterations=     6 aa     0.242211        -1.64634         1.82683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38140531     iterations=     8 aa     -1.51488        -1.40168        0.594531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30753766     iterations=     9 aa     -1.31014         2.71115        0.140480    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57850046     iterations=    11 aa    -0.962128       -0.279612E-01    -1.39653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60204337     iterations=     9 aa     -2.46739        -1.04361        -1.43925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22108652     iterations=    10 aa     -1.64772        -1.20958       -0.915940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63598752     iterations=    14 aa      2.16889       -0.421020        0.245927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33907057     iterations=     8 aa      1.04653         1.48783        -1.99699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17300251     iterations=    19 aa     -1.61036       -0.714188        -1.91118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90037458     iterations=    13 aa     0.370455        -2.52739        0.960804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50120831     iterations=     8 aa     0.463214        0.719550       -0.280569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20627384     iterations=     9 aa    -0.748124        0.363418E-01    -2.55699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58644974     iterations=     8 aa     -1.56133        0.675047       -0.667128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90037458     iterations=     8 aa      1.95716        -2.16438         1.27494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58644974     iterations=    10 aa     -1.17908         1.43119        -1.34824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59030565     iterations=    19 aa     0.637864E-01     1.06113        -1.47782    
guidesymopt> BEST orientation guidesym value     -20.91236609     for aa    -0.3105809997         2.336348425       -0.6729157767     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7094542     RMS=    0.7432665639E-02
guidesymcheck> mean and sd:         0.4148523443        0.2752709418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4435620491        1.4435620491       -3.6782024384
guidesymcheck> mean and sd:         0.4284424582        0.3252346766 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.0469971818        2.3948497375       -3.5163523862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64350 E=    -120.369487505107     steps=  134 RMS= 0.73063E-02 Markov E=    -120.709454244909     t=     3878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64351 E=    -119.720528911171     steps=   65 RMS= 0.58725E-02 Markov E=    -120.709454244909     t=     3878.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64352 E=    -119.620120170065     steps=   94 RMS= 0.68721E-02 Markov E=    -120.709454244909     t=     3878.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64353 E=    -120.319927889633     steps=   91 RMS= 0.77781E-02 Markov E=    -120.709454244909     t=     3878.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64354 E=    -120.492061836491     steps=   75 RMS= 0.73637E-02 Markov E=    -120.709454244909     t=     3878.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64355 E=    -119.635191515430     steps=  108 RMS= 0.73590E-02 Markov E=    -120.709454244909     t=     3878.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64356 E=    -120.708574069472     steps=   69 RMS= 0.76259E-02 Markov E=    -120.709454244909     t=     3878.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64357 E=    -119.925990221560     steps=   88 RMS= 0.75358E-02 Markov E=    -120.708574069472     t=     3878.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64358 E=    -120.603970512949     steps=   86 RMS= 0.60439E-02 Markov E=    -120.708574069472     t=     3878.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.00921778    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18141592    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21776728     iterations=    13 aa      1.48893         1.36267         1.55442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29491980     iterations=    18 aa     -1.32216       -0.277834        -1.18187    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44419967     iterations=    16 aa     0.543271        -1.71549         2.06508    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72744299     iterations=    24 aa     -2.22449        0.625846        0.512826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29491980     iterations=    25 aa    -0.743750        -1.01521        0.714195E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47010636     iterations=    23 aa    -0.951040         2.34509         1.16807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44419967     iterations=     8 aa    -0.999299       -0.991248        0.349471    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28083892     iterations=    20 aa     0.701853        0.942478        0.631353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24889143     iterations=    19 aa     0.742746E-03    0.677552         2.62998    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72744299     iterations=    20 aa     0.734443       -0.498425        0.310580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20980352     iterations=    13 aa     -2.62162         1.78296       -0.676401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70304671     iterations=     8 aa     0.891298        0.652287E-01    -1.13706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28083892     iterations=    14 aa      1.20638       -0.681717        -1.88870    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.72744299     iterations=    13 aa     -2.01322         1.05941        0.295484    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20980352     iterations=    14 aa     -1.11400        -2.47066       -0.369923E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44419967     iterations=    21 aa      1.09182         1.39093        0.488038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25036500     iterations=    25 aa    -0.778047        -1.55620         1.48891    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72744299     iterations=    10 aa     0.999956        0.153668         1.69501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13010490     iterations=     8 aa     0.103913         1.57541        -1.46023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92093034     iterations=     7 aa    -0.529580        -1.78069       -0.171255    
guidesymopt> BEST orientation guidesym value     -20.72744299     for aa     0.7344433110       -0.4984247816        0.3105798770     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6039705     RMS=    0.6043895358E-02
guidesymcheck> mean and sd:         0.4743309748        0.4312824513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        3.0674571832        3.0674571832       -3.7440219473
guidesymcheck> mean and sd:         0.4457066951        0.2893069158 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64359 E=    -119.288898509312     steps=   72 RMS= 0.70323E-02 Markov E=    -120.603970512949     t=     3878.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64360 E=    -120.387981628031     steps=  106 RMS= 0.75774E-02 Markov E=    -120.603970512949     t=     3878.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64361 E=    -120.601129904458     steps=   93 RMS= 0.56608E-02 Markov E=    -120.603970512949     t=     3878.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64362 E=    -120.010596538806     steps=  120 RMS= 0.79409E-02 Markov E=    -120.601129904458     t=     3878.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64363 E=    -119.364829737826     steps=   90 RMS= 0.67287E-02 Markov E=    -120.601129904458     t=     3878.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64364 E=    -119.221225143017     steps=  203 RMS= 0.57855E-02 Markov E=    -120.601129904458     t=     3879.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64365 E=    -120.163758666388     steps=   63 RMS= 0.58565E-02 Markov E=    -120.601129904458     t=     3879.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64366 E=    -120.304465386328     steps=   88 RMS= 0.61860E-02 Markov E=    -120.601129904458     t=     3879.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64367 E=    -120.381658337827     steps=  107 RMS= 0.75129E-02 Markov E=    -120.601129904458     t=     3879.2
guidesymopt> initial guidesym value for identity orientation=    -20.07486088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56692604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21258088     iterations=    12 aa     -2.70514        0.488757       -0.659249E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51407849     iterations=    15 aa     0.137380       -0.912467        -1.25925    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21258088     iterations=     8 aa     0.825576        -3.09923        0.609058    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57063724     iterations=     6 aa     -1.52291        0.580838       -0.705467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07118136     iterations=    10 aa     0.420827         2.33524         1.61270    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57063724     iterations=     9 aa      1.01842         1.38556         1.30645    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62086874     iterations=    10 aa      1.43738         1.65635        0.511170E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48026945     iterations=     7 aa     -2.22096       -0.688335       -0.426556    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06387932     iterations=    12 aa     0.764592        -1.72755         1.14919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07118136     iterations=    10 aa     -1.19276       -0.285325        0.303151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21258088     iterations=     8 aa     -2.49778         1.19415       -0.209173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42004797     iterations=    16 aa     0.576662E-01    0.874404        0.650464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54743363     iterations=    11 aa    -0.492198        -2.20268        0.502923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28097796     iterations=    21 aa     -1.07588        -3.09371        0.570199E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23221318     iterations=    12 aa     0.651413        0.311559E-01    -2.58274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42004797     iterations=    18 aa     -2.45093       -0.462461       -0.943976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25059672     iterations=    14 aa     -1.25754        -1.41739        -1.44745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45595894     iterations=     9 aa     0.769616        -1.69111         2.20623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56692604     iterations=    19 aa      1.79556        -1.13290        0.211634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51407849     iterations=    20 aa     -2.24282        -1.48780         1.19634    
guidesymopt> BEST orientation guidesym value     -20.62086874     for aa      1.437380544         1.656350743        0.5111704495E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3816583     RMS=    0.7512919332E-02
guidesymcheck> mean and sd:         0.5144007954        0.3981993967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8077928689        1.8077928689       -3.7481294693
guidesymcheck> mean and sd:         0.4972965055        0.3826788663 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8503765504        1.8931006770       -3.4019295195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64368 E=    -119.639336544766     steps=  112 RMS= 0.70380E-02 Markov E=    -120.381658337827     t=     3879.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64369 E=    -118.526735441955     steps=  146 RMS= 0.50703E-02 Markov E=    -120.381658337827     t=     3879.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64370 E=    -119.660920674789     steps=  111 RMS= 0.69922E-02 Markov E=    -120.381658337827     t=     3879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64371 E=    -118.019216501281     steps=   97 RMS= 0.76154E-02 Markov E=    -120.381658337827     t=     3879.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64372 E=    -120.098729093565     steps=   86 RMS= 0.73321E-02 Markov E=    -120.381658337827     t=     3879.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64373 E=    -120.399176393113     steps=   88 RMS= 0.67184E-02 Markov E=    -120.381658337827     t=     3879.6
guidesymopt> initial guidesym value for identity orientation=    -19.99258199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70181043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53649497     iterations=    20 aa     0.953794       -0.107833        -1.40353    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70181043     iterations=    18 aa      2.38794        0.265124        0.714663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04185208     iterations=    15 aa    -0.957522        -1.39701         1.47547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46119524     iterations=    13 aa     -2.11113        0.665372        0.669353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14295011     iterations=     6 aa     -2.62221        -1.79256        0.151636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04185208     iterations=    12 aa      1.63817       -0.219181       -0.249150    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71614527     iterations=     9 aa      1.75392        -1.47062        -2.19203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04185208     iterations=    13 aa     -1.06346        -1.26367         1.32818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76179221     iterations=    11 aa     -2.29513        -1.67491        0.275133E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04185208     iterations=     9 aa     0.321252E-01     2.26068         2.09300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53649497     iterations=     9 aa     -2.03171         1.76812        -1.23310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02228320     iterations=     7 aa     0.275926       -0.378630        -1.81859    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70181043     iterations=    23 aa    -0.885660       -0.647987         2.28340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10514360     iterations=     9 aa     -2.19074       -0.843057        0.923740    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73037945     iterations=    10 aa      1.90934         1.05818       -0.401652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53649497     iterations=    11 aa      1.27096        -2.41645         1.26300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04185208     iterations=     9 aa     -1.48306        0.239738       -0.307235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46119524     iterations=    17 aa    -0.712203        -1.08988        -2.25445    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53649497     iterations=    10 aa     0.959887       -0.163052        -1.50574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14848588     iterations=     7 aa    -0.734251E-01   -0.149822        0.956364    
guidesymopt> BEST orientation guidesym value     -20.73037945     for aa      1.909336784         1.058177762       -0.4016516432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3991764     RMS=    0.6718410798E-02
guidesymcheck> mean and sd:         0.4685605466        0.3442789504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5396853083        1.5396853083       -3.6590233154
guidesymcheck> mean and sd:         0.4472640382        0.3087903760 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64374 E=    -119.310676990661     steps=  189 RMS= 0.69230E-02 Markov E=    -120.399176393113     t=     3879.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64375 E=    -120.402767979549     steps=   80 RMS= 0.57481E-02 Markov E=    -120.399176393113     t=     3879.8
guidesymopt> initial guidesym value for identity orientation=    -20.02436433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68507830    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68507830     iterations=    15 aa      1.90026        -1.31197        0.135961E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16651790     iterations=    14 aa      2.29686        0.636514        -2.01340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97215559     iterations=    14 aa     0.881505        -2.94226       -0.622885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11965479     iterations=    13 aa     -1.46306       -0.319663        0.295343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16651790     iterations=    11 aa      1.43883         1.40062        -1.47364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59227588     iterations=    15 aa    -0.195652         1.04356         2.04092    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78942909     iterations=     8 aa    -0.342828         2.30035        0.957109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93566423     iterations=     9 aa    -0.562335        0.666582        -2.88471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50799002     iterations=    10 aa    -0.101401         2.21017       -0.729366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19722509     iterations=    10 aa    -0.130855       -0.851241E-01   -0.215001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25524156     iterations=     8 aa      1.17683        -2.09304         1.71824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59227588     iterations=    27 aa     -1.08407        -2.04298        0.448576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06622211     iterations=    21 aa     0.658650E-01     1.49354       -0.430033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19722509     iterations=     7 aa     0.102590       -0.192709         2.74360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50799002     iterations=    10 aa      1.21736        0.286822         2.01706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50799002     iterations=    10 aa     0.618251       -0.812534       -0.453826E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78942909     iterations=    17 aa    -0.994361       -0.304895        -1.01515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16651790     iterations=     6 aa      1.81704        0.123020E-01     2.08553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92643285     iterations=     6 aa     0.635176         2.37132        -1.91375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68507830     iterations=    11 aa    -0.551365        0.633640       -0.446357    
guidesymopt> BEST orientation guidesym value     -20.78942909     for aa    -0.9943607132       -0.3048954834        -1.015153314     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4027680     RMS=    0.5748075841E-02
guidesymcheck> mean and sd:         0.4448924241        0.3076223010 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4602527686        0.3361053336 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64376 E=    -120.511446364181     steps=   81 RMS= 0.68373E-02 Markov E=    -120.402767979549     t=     3879.9
guidesymopt> initial guidesym value for identity orientation=    -20.10627056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67142779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47604199     iterations=    13 aa     -1.66488         1.39297        0.195469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95244943     iterations=    13 aa     -1.36407         2.44706        0.374242E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95222955     iterations=     9 aa    -0.288867E-01     1.60273       -0.297856E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01266482     iterations=     9 aa     -1.20210        -1.09149        -1.67866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94921905     iterations=     8 aa     0.531842         2.31084         1.35822    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15478170     iterations=    12 aa     0.466378        -2.10496        -1.94088    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22741707     iterations=    11 aa     -2.69345       -0.472948        0.119028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94921905     iterations=     8 aa     0.367189         2.39064         1.42423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92356189     iterations=     9 aa      1.57129       -0.613967        -1.07873    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67142779     iterations=    20 aa    -0.875886       -0.215141         1.62853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01266482     iterations=    11 aa     0.123015        -1.38486       -0.188729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94921905     iterations=    13 aa     0.766272         2.17467         1.25044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22604420     iterations=    17 aa    -0.161304        0.144063        -3.19313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15478170     iterations=     8 aa    -0.698929         1.69530        -1.88174    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67142779     iterations=    17 aa     0.768351         3.10260         1.25087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48851787     iterations=    14 aa     0.582454        0.656310        0.358765    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00853206     iterations=     8 aa      1.64576        0.828264        -1.97525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15478170     iterations=    14 aa     0.105193        -2.12807         2.32899    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74478808     iterations=    12 aa     0.474020        -1.11151         1.98998    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01266482     iterations=    11 aa     0.303656        -1.35420        0.314004E-01
guidesymopt> BEST orientation guidesym value     -20.74478808     for aa     0.4740198694        -1.111511938         1.989979216     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5114464     RMS=    0.6837334407E-02
guidesymcheck> mean and sd:         0.4486369518        0.3537217718 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9310305823        1.9310305823       -3.5811207438
guidesymcheck> mean and sd:         0.4569488498        0.3411080848 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64377 E=    -120.496321725503     steps=  135 RMS= 0.48080E-02 Markov E=    -120.511446364181     t=     3880.0
guidesymopt> initial guidesym value for identity orientation=    -20.14994068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73943388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65638905     iterations=    15 aa     -2.30334        0.586624        -1.06028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03673033     iterations=    11 aa     -1.14197        0.211608        -1.80544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73943388     iterations=    16 aa     0.903798       -0.612256        0.607754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21469799     iterations=    14 aa     0.519213         1.57624        -1.09660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55291606     iterations=    10 aa    -0.433971        0.825218       -0.855996    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07948613     iterations=    13 aa     0.142592E-01     1.01734        0.546246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13787506     iterations=    10 aa    -0.671431       -0.279842E-01   -0.156477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06910332     iterations=     8 aa      2.19371       -0.356041         1.35088    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73943388     iterations=     9 aa     -2.27495        0.881235E-02     1.08324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32185255     iterations=    15 aa      1.78097        0.712076E-01   -0.777462    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65638905     iterations=    11 aa    -0.532779         1.17030         2.28047    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24812015     iterations=    11 aa     0.815196E-01    0.102946         2.73902    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23327116     iterations=    11 aa     -2.17466       -0.824242E-01    -1.77687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73943388     iterations=    13 aa     -1.84891         1.01949        0.521913    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03673033     iterations=    10 aa      2.32992       -0.181288       -0.982980    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03673033     iterations=    19 aa    -0.950203       -0.374221       -0.803359    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03673033     iterations=    12 aa      2.25675        0.229036       -0.802011    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03673033     iterations=     7 aa     0.625159        -1.12215         2.26642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29770690     iterations=     8 aa    -0.199582        0.975955E-01    -1.73195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45466305     iterations=     7 aa    -0.814987        0.665504        0.441279    
guidesymopt> BEST orientation guidesym value     -21.03673033     for aa      2.329920996       -0.1812880342       -0.9829799977     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4963217     RMS=    0.4808023121E-02
guidesymcheck> mean and sd:         0.4506921487        0.3760161609 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9024834678        1.9024834678       -3.8124799361
guidesymcheck> mean and sd:         0.4414013401        0.4003524952 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.9024834678        3.8049669357       -3.8124799361
      48        1.9857199270        2.4486422339       -3.3808465316
guidesymcheck> suggest replacing atom       48 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64378 E=     -119.4546790928 steps=   59 RMS= 0.78919E-02                               t=     3880.1
guidesymcheck> suggest replacing atom       15 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64379 E=     -119.7917801650 steps=   93 RMS= 0.65369E-02                               t=     3880.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64380 E=    -120.352073713335     steps=  101 RMS= 0.70609E-02 Markov E=    -120.496321725503     t=     3880.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64381 E=    -120.496391591365     steps=   79 RMS= 0.76620E-02 Markov E=    -120.496321725503     t=     3880.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64382 E=    -120.420613654046     steps=   63 RMS= 0.72907E-02 Markov E=    -120.496391591365     t=     3880.3
guidesymopt> initial guidesym value for identity orientation=    -20.18435298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83381990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35285770     iterations=    10 aa    -0.543661        -1.84723         2.22402    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33612797     iterations=    19 aa    -0.820154        0.991323        0.996470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19718859     iterations=    14 aa      1.12559        0.322178        -1.84565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21718717     iterations=    10 aa      1.75097         2.29643       -0.296855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30264456     iterations=    10 aa      1.21890         1.05425         1.62520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80808848     iterations=    10 aa     0.790480        0.332265       -0.514615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35285770     iterations=     9 aa     -1.41223        0.140442        0.913713E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22591933     iterations=    13 aa     -1.06416       -0.196223       -0.319243E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83381990     iterations=    18 aa    -0.251362        -2.26203        0.839246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82369343     iterations=     8 aa     0.235245E-02    0.990459        -1.61381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33612797     iterations=    11 aa      2.27924       -0.438781         1.55380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74032848     iterations=     8 aa    -0.397064        -1.00408        -2.01941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30264456     iterations=     9 aa     -1.11577         1.46577       -0.908512    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04786893     iterations=    14 aa    -0.456699       -0.897046        0.586679    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.04786893     iterations=    11 aa     -1.05851         1.03079        -2.73434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82369343     iterations=    11 aa    -0.907966       -0.877933         2.68092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19718859     iterations=    13 aa     -2.44538       -0.350875        -1.22295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49070197     iterations=     6 aa     -1.59536        0.414912        -2.32208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48026198     iterations=     9 aa      2.14431       -0.429721        0.909751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33612797     iterations=     9 aa     0.927950         1.00745        -1.47910    
guidesymopt> BEST orientation guidesym value     -21.04786893     for aa    -0.4566988955       -0.8970464617        0.5866794969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4206137     RMS=    0.7290733119E-02
guidesymcheck> mean and sd:         0.4300335425        0.3587747810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8230946825        1.8230946825       -3.8214383666
guidesymcheck> mean and sd:         0.4512213219        0.3840592390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0416327889        3.8647274714       -3.8214383666
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64383 E=    -119.625431982026     steps=  112 RMS= 0.69791E-02 Markov E=    -120.420613654046     t=     3880.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64384 E=    -119.217987815118     steps=  134 RMS= 0.47874E-02 Markov E=    -120.420613654046     t=     3880.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64385 E=    -120.418235130730     steps=   55 RMS= 0.76738E-02 Markov E=    -120.420613654046     t=     3880.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64386 E=    -119.211619469165     steps=  105 RMS= 0.72482E-02 Markov E=    -120.418235130730     t=     3880.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64387 E=    -120.416750487053     steps=   70 RMS= 0.60392E-02 Markov E=    -120.418235130730     t=     3880.6
guidesymopt> initial guidesym value for identity orientation=    -20.20950248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77462522    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35210056     iterations=     8 aa     -1.75896       -0.339037        0.684497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31530045     iterations=     8 aa      1.16239        0.889577        -1.26125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41831934     iterations=    17 aa    -0.159104        -2.20609        -2.22493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41831934     iterations=     9 aa     -1.41192        0.790357       -0.678246    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93161624     iterations=    13 aa    -0.867055       -0.509393       -0.435759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78375655     iterations=    16 aa    -0.600418        0.660004       -0.227743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77462522     iterations=    14 aa    -0.423857         2.07315       -0.571908    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93161624     iterations=    11 aa      2.28892       -0.889909        -1.21444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78375655     iterations=    19 aa    -0.642891        0.616268       -0.100164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11720646     iterations=     7 aa      1.56414       -0.825908         1.07552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77462522     iterations=    14 aa      1.17128       -0.151015         1.37846    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78375655     iterations=    27 aa      2.17791       -0.698085        0.425224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78375655     iterations=    20 aa      1.23783        -1.90187       -0.302501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41831934     iterations=    15 aa     0.820762         1.72957         1.79684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18197798     iterations=    16 aa     0.759808E-01    0.459312        0.390292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41831934     iterations=    12 aa     -1.48270        0.593103       -0.477432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23970718     iterations=     9 aa    -0.921367        0.489848         2.85317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16637530     iterations=     8 aa     0.203615        0.942812        0.124775    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78375655     iterations=     8 aa    -0.947420        -2.42503        -1.17156    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93161624     iterations=    10 aa      1.05849         1.88744        0.337271    
guidesymopt> BEST orientation guidesym value     -20.93161624     for aa      1.058489797         1.887439874        0.3372710803     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4167505     RMS=    0.6039242277E-02
guidesymcheck> mean and sd:         0.4637407126        0.3913169622 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.9366988024        1.9366988024       -3.8510006039
guidesymcheck> mean and sd:         0.4379979219        0.3600892060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6596268068        3.5963256092       -3.8510006039
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64388 E=    -119.457656554701     steps=   98 RMS= 0.73302E-02 Markov E=    -120.416750487053     t=     3880.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64389 E=    -119.393732845489     steps=   97 RMS= 0.70242E-02 Markov E=    -120.416750487053     t=     3880.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64390 E=    -119.441337867861     steps=  131 RMS= 0.61862E-02 Markov E=    -120.416750487053     t=     3880.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64391 E=    -120.269735101986     steps=   98 RMS= 0.71842E-02 Markov E=    -120.416750487053     t=     3880.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64392 E=    -119.500579309912     steps=   70 RMS= 0.69210E-02 Markov E=    -120.416750487053     t=     3880.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64393 E=    -120.415165638620     steps=   66 RMS= 0.72481E-02 Markov E=    -120.416750487053     t=     3880.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64394 E=    -120.662711936957     steps=   81 RMS= 0.72292E-02 Markov E=    -120.415165638620     t=     3881.0
guidesymopt> initial guidesym value for identity orientation=    -20.16024060    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77702325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15214583     iterations=     7 aa     0.583972        0.445491        -1.11348    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77702325     iterations=    14 aa    -0.838374E-02    -2.34276        0.923686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76068738     iterations=    12 aa     -2.05814         1.93861         1.51245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72458779     iterations=     7 aa     -1.00156       -0.103797         1.32918    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76068738     iterations=    16 aa     -2.25600         1.81732         1.53676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23036785     iterations=     8 aa    -0.505256E-01     1.30948        -1.15206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10838619     iterations=    11 aa     0.508433        0.218284         1.54058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72458779     iterations=    12 aa     -1.00616       -0.144781         1.40136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14689348     iterations=     6 aa     -1.04186         1.23030         1.08273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76068738     iterations=    10 aa      1.28935         1.73931        0.215048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20017407     iterations=    11 aa     -1.56107        0.378317       -0.265719    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76469239     iterations=     8 aa    -0.163805        -1.05694        -1.65643    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77702325     iterations=    13 aa     -1.85997        -1.13977       -0.190660    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15214583     iterations=    12 aa     0.116495E-01    0.706752        0.615978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76469239     iterations=    18 aa      2.19210         1.81921        -1.44219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40156063     iterations=    17 aa    -0.271767       -0.349768E-01    0.224004E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76068738     iterations=    13 aa     0.351179        -1.15214         2.02200    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77702325     iterations=    11 aa     0.706731        0.659531        0.621711E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02069800     iterations=    10 aa     0.712972        0.666434       -0.915616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33607869     iterations=    18 aa     -1.74077        0.313162        0.107658    
guidesymopt> BEST orientation guidesym value     -20.77702325     for aa     0.7067306465        0.6595310386        0.6217114211E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6627119     RMS=    0.7229230571E-02
guidesymcheck> mean and sd:         0.4363791019        0.2942615868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5470971832        1.5470971832       -3.7640634646
guidesymcheck> mean and sd:         0.4369784644        0.2726427663 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64395 E=    -118.414721191222     steps=  118 RMS= 0.59099E-02 Markov E=    -120.662711936957     t=     3881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64396 E=    -120.663097755548     steps=   75 RMS= 0.60041E-02 Markov E=    -120.662711936957     t=     3881.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64397 E=    -118.775749819278     steps=   84 RMS= 0.79384E-02 Markov E=    -120.663097755548     t=     3881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64398 E=    -119.464990414597     steps=   75 RMS= 0.80000E-02 Markov E=    -120.663097755548     t=     3881.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64399 E=    -120.501083599685     steps=   56 RMS= 0.79029E-02 Markov E=    -120.663097755548     t=     3881.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64400 E=    -119.588940402379     steps=   70 RMS= 0.73783E-02 Markov E=    -120.663097755548     t=     3881.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64401 E=    -120.246431072992     steps=   58 RMS= 0.66754E-02 Markov E=    -120.663097755548     t=     3881.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64402 E=    -120.355619391201     steps=  112 RMS= 0.75437E-02 Markov E=    -120.663097755548     t=     3881.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64403 E=    -118.824644618933     steps=  127 RMS= 0.59593E-02 Markov E=    -120.663097755548     t=     3881.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64404 E=    -120.657987930878     steps=   63 RMS= 0.73794E-02 Markov E=    -120.663097755548     t=     3881.5
guidesymopt> initial guidesym value for identity orientation=    -20.15088862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83580607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13039994     iterations=     6 aa    -0.440604         1.04145        0.782826    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88970805     iterations=    11 aa    -0.406590        -2.28061        0.708863    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07424233     iterations=     6 aa     0.715727         1.06196         2.48401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80033720     iterations=    22 aa      2.10069        0.681648       -0.549805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80033720     iterations=    22 aa     -1.13174        0.226471        -1.79938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20976713     iterations=    11 aa     -1.51918        -1.87638        -1.30819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80033720     iterations=    12 aa     0.869616E-01    -1.10350         1.55305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80033720     iterations=    15 aa    -0.132549        -1.04526         1.18541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26939798     iterations=     9 aa     -1.09450        -1.40200         1.29941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83580607     iterations=    16 aa      1.09136        0.726924         2.51460    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07424233     iterations=     7 aa     0.603589         1.23479         2.71293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80033720     iterations=    12 aa     0.200250         2.25547        0.771380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80033720     iterations=    18 aa      2.31678       -0.965240E-01   -0.925383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24459818     iterations=     8 aa    -0.285082        0.939538E-01    -3.09675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71209861     iterations=    14 aa      1.28636         2.74222         1.47384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83580607     iterations=    18 aa    -0.314553         2.25852       -0.681859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71209861     iterations=    14 aa      1.95009         1.90582         1.36370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83580607     iterations=    11 aa    -0.366486         2.24397       -0.657362    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88970805     iterations=    17 aa     -1.58667        -1.54941        0.449233E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26939798     iterations=    12 aa      1.40285       -0.766928       -0.864004    
guidesymopt> BEST orientation guidesym value     -20.88970805     for aa     -1.586670358        -1.549413301        0.4492334129E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6579879     RMS=    0.7379399216E-02
guidesymcheck> mean and sd:         0.4429382591        0.3245923314 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4359147376        1.4359147376       -2.8515280648
      37        1.5713409750        1.5713409750       -3.4882401064
guidesymcheck> suggest replacing atom       37 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64405 E=     -119.8376537925 steps=   71 RMS= 0.70275E-02                               t=     3881.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64406 E=     -120.0724706088 steps=  103 RMS= 0.77170E-02                               t=     3881.7
guidesymcheck> mean and sd:         0.4374659879        0.2972285031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4027577054        1.8690168663       -3.8123169674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64407 E=    -120.159334817922     steps=  107 RMS= 0.61670E-02 Markov E=    -120.657987930878     t=     3881.7
guidesymopt> initial guidesym value for identity orientation=    -19.88015468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88751099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17378890     iterations=     8 aa    -0.756806         1.74278        -1.81061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09628860     iterations=    11 aa    -0.569972E-01    0.301214        -2.08524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03353582     iterations=    13 aa    -0.506956         1.58928         1.87613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84846258     iterations=    11 aa      1.68097         1.24635        -2.24464    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03353582     iterations=     8 aa     -1.93537        0.332694        -1.24426    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03353582     iterations=    23 aa     -1.77199       -0.441834       -0.682214    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71634689     iterations=    10 aa      1.01484        -2.40390         1.20895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17378890     iterations=    12 aa      1.35780        -1.01806        -1.05466    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97992962     iterations=    10 aa      2.28319        0.469166E-01   -0.870046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93443992     iterations=     7 aa      1.11762         2.43448        0.289006E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71634689     iterations=     7 aa      1.00311       -0.123262        -1.53345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58624259     iterations=    15 aa     -2.09365        0.667640        0.644696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71634689     iterations=    10 aa      1.18263        -2.37082         1.24974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58624259     iterations=    20 aa    -0.477339         2.12772       -0.566365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75503713     iterations=     8 aa      1.35440         1.08328        0.129876    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58624259     iterations=     9 aa     -2.01296        0.830896        0.551605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04379297     iterations=     8 aa      1.04849        -1.66929        0.358147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17378890     iterations=     8 aa      1.58531        0.141181        0.704203E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71634689     iterations=    11 aa     0.466262        -2.44738         1.05171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65063413     iterations=    12 aa    -0.844352        -2.41547        -1.11630    
guidesymopt> BEST orientation guidesym value     -20.97992962     for aa      2.283185485        0.4691655693E-01   -0.8700456364     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1593348     RMS=    0.6166995152E-02
guidesymcheck> mean and sd:         0.3826690399        0.2849470545 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3157529431        1.3157529431       -3.6719731973
guidesymcheck> mean and sd:         0.4192372351        0.3765470138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        2.0410510303        3.3568039735       -3.6719731973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64408 E=    -120.726806676663     steps=  136 RMS= 0.69389E-02 Markov E=    -120.159334817922     t=     3881.8
guidesymopt> initial guidesym value for identity orientation=    -19.63362262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58768020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31074920     iterations=     6 aa      1.30982        -1.76255       -0.240682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78118422     iterations=    11 aa    -0.209170        0.179688        -1.08453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84908861     iterations=     7 aa     -2.90546        0.451784        0.315903    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63149655     iterations=    17 aa     0.918569         1.95453        0.357168    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14237211     iterations=    18 aa     0.411261        0.408704        0.194930    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73843792     iterations=    16 aa    -0.691567       -0.884286        -1.61019    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63149655     iterations=     8 aa     0.163481         2.23702        0.766546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93354366     iterations=    10 aa     0.896707         2.23298        -2.19663    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63149655     iterations=    11 aa     -1.02643       -0.255597        -1.05868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58768020     iterations=    11 aa    -0.969337        -1.02011        -2.63428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86980126     iterations=     9 aa      1.74631        -2.76438       -0.835983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58768020     iterations=    14 aa     0.685772         2.30503        -1.08524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97302737     iterations=     9 aa      1.50285        0.551911        -1.47734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97302737     iterations=    11 aa      1.24761        -1.51260         1.41105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04134387     iterations=     9 aa     -2.19610        -1.12535       -0.573456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97302737     iterations=    14 aa    -0.433601        -1.66804        0.743778E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19824190     iterations=    15 aa     0.169483         1.38495         1.76664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97302737     iterations=    10 aa    -0.116464        -1.73166        0.350449    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63149655     iterations=    10 aa    -0.390873       -0.945445        0.645914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58768020     iterations=    11 aa     -2.06101        0.810311        0.536963    
guidesymopt> BEST orientation guidesym value     -20.63149655     for aa     -1.026429950       -0.2555967964        -1.058682538     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7268067     RMS=    0.6938919058E-02
guidesymcheck> mean and sd:         0.4459192551        0.3730338426 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482107419        0.3695641500 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64409 E=    -120.726666587078     steps=   84 RMS= 0.78575E-02 Markov E=    -120.726806676663     t=     3881.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64410 E=    -120.891164426562     steps=  105 RMS= 0.71697E-02 Markov E=    -120.726666587078     t=     3882.0
guidesymopt> initial guidesym value for identity orientation=    -19.75467282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47933991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46288841     iterations=    11 aa     0.943837         1.08376        -2.83079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64420725     iterations=    16 aa     -2.36149       -0.100517        0.947677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84017134     iterations=    12 aa    -0.721748       -0.222536        -2.33288    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64420725     iterations=    12 aa    -0.404116        -1.08696        -1.97672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86667166     iterations=    13 aa     -1.39252         1.72338        0.509729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46288841     iterations=    10 aa      1.12963        -1.92084       -0.378539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11897463     iterations=    12 aa     0.694512E-01     1.49889        0.328443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05801166     iterations=     6 aa      2.27923         1.46093       -0.717188E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46288841     iterations=    17 aa    -0.574718        0.752147       -0.407688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84480544     iterations=     8 aa      2.65615        0.329084         1.61304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46288841     iterations=    17 aa    -0.722233        0.600725        0.763291E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46288841     iterations=    10 aa    -0.775531        -2.41094        -1.19060    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64420725     iterations=    17 aa      1.06368         1.02726         2.84454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21306968     iterations=    15 aa     0.970367        -1.19161        -2.18518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11906673     iterations=     7 aa     0.328037E-03     2.09710         2.09465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46288841     iterations=    17 aa     0.152031         1.09681        -1.84802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10513767     iterations=     9 aa    -0.799199       -0.119607         1.05466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97528965     iterations=     8 aa    -0.426468         1.46248       -0.919880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98056625     iterations=     7 aa    -0.663082        -3.07680       -0.385326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90027099     iterations=    10 aa     -1.68839        0.165680        -1.38179    
guidesymopt> BEST orientation guidesym value     -20.64420725     for aa      1.063680649         1.027255981         2.844540930     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8911644     RMS=    0.7169748956E-02
guidesymcheck> mean and sd:         0.4454116713        0.3355572643 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6428827127        1.6428827127       -3.2873580058
      11        1.7790012120        1.7790012120       -3.2502807936
guidesymcheck> suggest replacing atom       11 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64411 E=     -120.1566483413 steps=  130 RMS= 0.71284E-02                               t=     3882.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64412 E=     -120.0497160574 steps=   80 RMS= 0.68950E-02                               t=     3882.1
guidesymcheck> mean and sd:         0.4351547519        0.3294401038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.9844717782        2.7758392146       -3.8164091817
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64413 E=    -118.939501398285     steps=   72 RMS= 0.62196E-02 Markov E=    -120.891164426562     t=     3882.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64414 E=    -120.899231255011     steps=   75 RMS= 0.76570E-02 Markov E=    -120.891164426562     t=     3882.2
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.90092137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55966821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11422061     iterations=    11 aa    -0.194410       -0.282919        -2.49295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19172597     iterations=     9 aa    -0.610829E-01    -1.13482        0.516041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13371806     iterations=     9 aa    -0.181494        0.103800        0.857432    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82088679     iterations=    20 aa    -0.678794        -1.10470        -2.42094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75493299     iterations=    10 aa    -0.709352       -0.694305       -0.148463    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82088679     iterations=    11 aa     -1.45433         1.62396       -0.751664E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75493299     iterations=    12 aa     0.577575E-01    -1.08681         1.39826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55966821     iterations=    17 aa     0.161751         1.12370        -1.86327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03148191     iterations=    12 aa     0.514960E-01    0.606656         3.06468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55966821     iterations=    18 aa     0.175604         1.12621        -1.88395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18749785     iterations=    12 aa     0.796514         1.16727       -0.494549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95614894     iterations=    12 aa     -1.07391         1.37756        0.264681    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82088679     iterations=    15 aa     -2.30066        0.952693E-01    0.804636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32975378     iterations=    12 aa     0.541280        -2.37788         1.65892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99484629     iterations=    11 aa     -1.23136        -1.58502        -1.44619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75493299     iterations=     9 aa     -1.17146        0.323912        -2.02801    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75493299     iterations=    11 aa    -0.325497E-01    -1.06694         1.24810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75493299     iterations=    10 aa    -0.157952        -1.03001         1.02827    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82088679     iterations=    11 aa      1.03727       -0.771950E-01     1.28317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24988563     iterations=     8 aa    -0.624769E-01    -2.20702         1.20286    
guidesymopt> BEST orientation guidesym value     -20.82088679     for aa     -1.454329521         1.623960126       -0.7516639229E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8992313     RMS=    0.7657005147E-02
guidesymcheck> mean and sd:         0.4193107284        0.3820532146 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.6749618035        1.6749618035       -3.1738911482
      63        2.4186812280        2.4186812280       -3.6690493506
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64415 E=     -120.8976975979 steps=   49 RMS= 0.77610E-02                               t=     3882.3
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64416 E=     -119.9413215258 steps=   55 RMS= 0.65640E-02                               t=     3882.3
guidesymcheck> mean and sd:         0.4089392587        0.3210249165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.9456147294        2.4644242961       -3.2662933733
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64417 E=    -118.908880012690     steps=  116 RMS= 0.61103E-02 Markov E=    -120.899231255011     t=     3882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64418 E=    -119.962472615435     steps=   75 RMS= 0.78584E-02 Markov E=    -120.899231255011     t=     3882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64419 E=    -120.898986659364     steps=   74 RMS= 0.60964E-02 Markov E=    -120.899231255011     t=     3882.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64420 E=    -120.894987823723     steps=   98 RMS= 0.51706E-02 Markov E=    -120.898986659364     t=     3882.5
guidesymopt> initial guidesym value for identity orientation=    -19.84620325    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00729794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63591596     iterations=     9 aa     -2.37495        0.949227        -1.20845    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00962689     iterations=     8 aa    -0.387445        -1.13220        -2.10427    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00729794     iterations=    10 aa     -3.04285        0.870339         1.55043    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70419158     iterations=    14 aa    -0.773317        -2.41343        -1.22637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23343144     iterations=    13 aa    -0.267084        -2.11193         1.35013    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.00962689     iterations=     8 aa     -1.52311         1.56047       -0.667297E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09144829     iterations=     8 aa     0.875964        -2.56919         1.53469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00962689     iterations=     9 aa    -0.171924E-01     2.33705       -0.895377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28677330     iterations=    25 aa     0.507783        -2.11899        -2.09074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98213236     iterations=    16 aa      1.75266       -0.665820        -1.79079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18257028     iterations=     8 aa     -2.22658        0.129471         2.02767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63591596     iterations=    11 aa      1.03318        0.364962E-01    -1.47473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38734769     iterations=    10 aa     -1.06393       -0.532003        -1.46220    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00729794     iterations=     7 aa      1.53064         1.52499       -0.108465    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00962689     iterations=    11 aa     -1.59991         1.48050       -0.890104E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94114838     iterations=    14 aa     0.149663         1.62537        -1.51251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30201348     iterations=    17 aa     0.912459        0.779434         1.86502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09664835     iterations=    19 aa      1.73800        0.154008        -1.93015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28642654     iterations=    12 aa    -0.297270       -0.374464        0.140299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23343144     iterations=    13 aa     0.876025E-02     1.55673         1.92323    
guidesymopt> BEST orientation guidesym value     -21.00962689     for aa    -0.3874445865        -1.132197483        -2.104269033     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8949878     RMS=    0.5170590140E-02
guidesymcheck> mean and sd:         0.4117098697        0.3840866212 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5784124321        1.5784124321       -3.5150795313
      29        2.1546609165        2.1546609165       -3.4327785355
guidesymcheck> suggest replacing atom       29 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64421 E=     -119.4215762200 steps=   50 RMS= 0.70096E-02                               t=     3882.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64422 E=     -119.6144592243 steps=   58 RMS= 0.67927E-02                               t=     3882.6
guidesymcheck> mean and sd:         0.4451919600        0.4646447773 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        2.1432673056        3.0361435548       -3.4595342518
      15        2.6938418921        2.7929296046       -3.1880889366
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64423 E=     -119.8904919831 steps=   75 RMS= 0.61726E-02                               t=     3882.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64424 E=     -120.8994406254 steps=   47 RMS= 0.66122E-02                               t=     3882.7
guidesymcheck> new minimum improves the energy from     -120.8949878     to     -120.8994406    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64425 E=    -118.710434444436     steps=   79 RMS= 0.71474E-02 Markov E=    -120.899440625398     t=     3882.7
guidesymopt> initial guidesym value for identity orientation=    -19.86407272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94230743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68899869     iterations=    13 aa    -0.378935        0.916392       -0.958198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18215450     iterations=    13 aa      2.43840       -0.971979        0.542001    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00522554     iterations=    12 aa     -2.23567        0.330609        0.655829    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00522554     iterations=    10 aa    -0.418265        -1.13333        -2.14877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68899869     iterations=     7 aa    -0.802499        0.511255        0.168471    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68899869     iterations=    14 aa    -0.624204        0.724509       -0.371462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66708856     iterations=    18 aa      1.09678       -0.348416        -2.08937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68899869     iterations=    12 aa    -0.914254        -1.04905         2.70029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66708856     iterations=     7 aa     0.822278        0.465982       -0.596031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68899869     iterations=    11 aa     -1.00862       -0.729899         2.32185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21975533     iterations=     8 aa      1.53237         1.06575        0.969052    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15574836     iterations=    15 aa     -2.71691        0.177868       -0.170962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68899869     iterations=    10 aa      1.90767        -1.08723        0.158119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27751063     iterations=    14 aa      2.49038        0.989958       -0.288171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13057351     iterations=     7 aa     -1.38156        0.494070         1.44539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05916874     iterations=    16 aa     -1.24612        0.836913       -0.516187    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68899869     iterations=    14 aa      1.38282        -1.71575       -0.262843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89034141     iterations=     8 aa     -1.29052        0.711119         2.25500    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93611825     iterations=    13 aa     0.115768E-01     1.92870         1.53086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21975533     iterations=    10 aa      1.55552         1.01441        0.928041    
guidesymopt> BEST orientation guidesym value     -21.00522554     for aa    -0.4182645137        -1.133327943        -2.148772053     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8994406     RMS=    0.7147438871E-02
guidesymcheck> mean and sd:         0.4108781506        0.3766948226 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6195183198        1.6195183198       -3.5917729586
      29        2.0547330441        2.0547330441       -3.3657614291
guidesymcheck> suggest replacing atom       29 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64426 E=     -119.4222399062 steps=   52 RMS= 0.69855E-02                               t=     3882.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64427 E=     -119.3762116262 steps=   45 RMS= 0.72152E-02                               t=     3882.8
guidesymcheck> mean and sd:         0.4519252182        0.4713608228 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        2.1719769854        3.0313391703       -3.2247741800
      15        2.7156759677        2.8519303984       -3.1946075070
guidesymcheck> suggest replacing atom       15 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64428 E=     -119.8904564864 steps=   74 RMS= 0.56917E-02                               t=     3882.8
guidesymcheck> suggest replacing atom       63 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64429 E=     -120.8987799995 steps=   43 RMS= 0.73324E-02                               t=     3882.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64430 E=    -120.899543774360     steps=  119 RMS= 0.50706E-02 Markov E=    -120.899440625398     t=     3882.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64431 E=    -119.285750027633     steps=  132 RMS= 0.50482E-02 Markov E=    -120.899543774360     t=     3883.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64432 E=    -120.898939745757     steps=   59 RMS= 0.75281E-02 Markov E=    -120.899543774360     t=     3883.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64433 E=    -118.569452943605     steps=   95 RMS= 0.55676E-02 Markov E=    -120.898939745757     t=     3883.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64434 E=    -120.786195920259     steps=   88 RMS= 0.75583E-02 Markov E=    -120.898939745757     t=     3883.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64435 E=    -121.011398511218     steps=   62 RMS= 0.75739E-02 Markov E=    -120.898939745757     t=     3883.2
guidesymopt> initial guidesym value for identity orientation=    -19.69566043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53976932    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51160704     iterations=     7 aa     0.962248        0.150359        -1.25021    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79555381     iterations=     7 aa      1.81290        0.911480         1.65654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11036773     iterations=     8 aa     0.406559E-01     1.53667         1.92352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51160704     iterations=    15 aa     -1.81156         2.35278        -1.42332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79919261     iterations=     7 aa     -1.39436         1.57936         2.11984    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76395563     iterations=    20 aa      1.06108        0.227950         1.71962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51160704     iterations=    16 aa    -0.375366         1.03265         2.00155    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76395563     iterations=    14 aa      1.03345        0.741684         2.43679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91874086     iterations=    13 aa    -0.290640        0.256451E-02     1.89039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21520519     iterations=     7 aa     -1.35991       -0.746291        0.558971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01713088     iterations=    12 aa     -1.24821         2.53669       -0.463999E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25161341     iterations=    11 aa     0.332832         1.06198        -2.73389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51160704     iterations=     9 aa    -0.118990E-01    0.991633         1.39363    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76395563     iterations=    25 aa     0.607619       -0.724169       -0.268438    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76395563     iterations=    13 aa    -0.374513        -1.11454        -2.12312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53976932     iterations=    14 aa      1.99538       -0.942030        0.266155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06886361     iterations=     6 aa     -1.83714       -0.554762        -2.03388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64829363     iterations=     9 aa    -0.951061       -0.382207       -0.926449    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76395563     iterations=    19 aa     -1.30112        -2.76389         1.49209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53976932     iterations=    11 aa      2.04518         1.66810         1.32423    
guidesymopt> BEST orientation guidesym value     -20.76395563     for aa    -0.3745126283        -1.114541159        -2.123122685     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0113985     RMS=    0.7573933500E-02
guidesymcheck> mean and sd:         0.4151649360        0.3451787925 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.9605559311        1.9605559311       -3.4214105529
guidesymcheck> mean and sd:         0.4555699641        0.4437458093 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.8009582523        2.3493225321       -3.5925490140
      15        2.6244602158        2.6748404405       -3.3336867236
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64436 E=     -121.0105372100 steps=   58 RMS= 0.55688E-02                               t=     3883.3
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64437 E=     -120.2668799387 steps=   54 RMS= 0.72296E-02                               t=     3883.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64438 E=    -120.210630932779     steps=   76 RMS= 0.67862E-02 Markov E=    -121.011398511218     t=     3883.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64439 E=    -120.943811357655     steps=   71 RMS= 0.76431E-02 Markov E=    -121.011398511218     t=     3883.4
guidesymopt> initial guidesym value for identity orientation=    -19.70805131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78096905    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59371247     iterations=    12 aa      2.33469        0.322009        0.894833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27980335     iterations=    12 aa     -1.44176        0.645428       -0.873725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27980335     iterations=     9 aa     -1.44672        0.627055       -0.855122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43165439     iterations=    10 aa     0.253698        -2.35679        0.880970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09403728     iterations=     7 aa     0.410942        0.404816E-02     2.16363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01743132     iterations=    16 aa     -1.10688        -1.93936        -1.07100    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05801461     iterations=    12 aa      1.24234        0.210893       -0.429652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76621453     iterations=    15 aa     -2.31153        0.158752        0.699828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76621453     iterations=    13 aa      1.03818        0.240629         1.74686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27980335     iterations=    12 aa    -0.928548        -1.39785         1.34025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76621453     iterations=    15 aa     0.769556       -0.511791        0.252089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27980335     iterations=    10 aa     -1.39795        0.786516        -1.01580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03075822     iterations=    14 aa     0.788246        -1.19010        0.258405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59371247     iterations=    13 aa    -0.549829        0.781933       -0.478314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43165439     iterations=    12 aa    -0.762101         1.01497         2.47764    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78096905     iterations=     9 aa      2.04950        0.867453       -0.571873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76621453     iterations=    26 aa     -2.13821        0.718436        0.434546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82306550     iterations=     9 aa      2.22032        -2.16735        0.399774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59371247     iterations=    14 aa     -2.20020        -1.92955        -1.48019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59371247     iterations=    10 aa    -0.985682        0.133397         1.03999    
guidesymopt> BEST orientation guidesym value     -20.78096905     for aa      2.034524888        0.8942017248       -0.5568871806     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9438114     RMS=    0.7643051162E-02
guidesymcheck> mean and sd:         0.4430170255        0.3531794615 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0271536385        2.0271536385       -3.8018688708
guidesymcheck> mean and sd:         0.4488158930        0.3456713616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6173639025        2.8045411896       -3.5512077539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64440 E=    -119.671699487065     steps=  130 RMS= 0.75111E-02 Markov E=    -120.943811357655     t=     3883.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64441 E=    -120.509227025666     steps=   77 RMS= 0.65109E-02 Markov E=    -120.943811357655     t=     3883.5
guidesymopt> initial guidesym value for identity orientation=    -19.76386611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39543835    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29985504     iterations=     7 aa     0.870833         2.19546         1.67567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16706539     iterations=    10 aa     -1.03615         2.30793        -1.74596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91086275     iterations=     8 aa    -0.732981         1.11336        0.516429    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39543835     iterations=    12 aa     -1.89497        -1.12354       -0.339271    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29985504     iterations=    10 aa    -0.620021         1.30217        -1.62751    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06170181     iterations=    13 aa     0.913778E-01     2.29984        0.755218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04506323     iterations=    10 aa    -0.849419       -0.196956        0.994456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34073299     iterations=     7 aa    -0.447828        0.846039       -0.820643E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69957055     iterations=     8 aa      2.35539        0.593484         1.04443    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91857044     iterations=     7 aa    -0.569416       -0.189233        -1.34088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11869589     iterations=    14 aa    -0.813328         1.36881         1.36245    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97612818     iterations=     8 aa      2.46953         1.55748        0.250618    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06170181     iterations=    12 aa     -1.02247       -0.125431        -1.31645    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06170181     iterations=    16 aa     0.496574         2.19544        0.564430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91910911     iterations=     7 aa      1.59695         1.63429         1.98289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90369638     iterations=     9 aa     0.416588         1.61457        0.811762    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98224323     iterations=    15 aa     -1.63350         1.47240       -0.511023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69957055     iterations=    10 aa      1.88745         2.08221         1.43654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06054463     iterations=    11 aa      1.85424       -0.387271         1.98559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02350278     iterations=     8 aa     0.180875        0.557284         2.03782    
guidesymopt> BEST orientation guidesym value     -21.06170181     for aa     0.4965736491         2.195439037        0.5644299207     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5092270     RMS=    0.6510920005E-02
guidesymcheck> mean and sd:         0.3957034438        0.3733593107 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8371976214        1.8371976214       -3.8434366114
guidesymcheck> mean and sd:         0.3749123485        0.3286460361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.3978716838        1.4106347353       -3.7282919463
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64442 E=    -120.155051908393     steps=   99 RMS= 0.77551E-02 Markov E=    -120.509227025666     t=     3883.6
guidesymopt> initial guidesym value for identity orientation=    -19.79786358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82403917    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30185944     iterations=    12 aa     0.781018        0.257137       -0.933358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01788442     iterations=    13 aa     0.138820        -1.25488        -1.13944    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30185944     iterations=    22 aa    -0.711196        -2.28770        0.441911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89481938     iterations=    12 aa     -2.66877        0.785366       -0.325767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22479566     iterations=     8 aa      1.00788        -1.21218       -0.883997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01765410     iterations=     8 aa     0.518543        -1.26516        0.685564    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36535096     iterations=    19 aa      2.23902       -0.459433        0.691890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17659289     iterations=     8 aa     0.880321        -2.49461         1.54739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91669771     iterations=     9 aa     0.968480        0.523058         1.61847    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36535096     iterations=    15 aa     0.488935         1.07369        -2.11442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30185944     iterations=    14 aa     0.353307        0.720458        0.574299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05973476     iterations=    11 aa      1.13846         2.21857         1.77850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20536884     iterations=     9 aa     0.639962        0.255538       -0.333553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05009877     iterations=    22 aa      1.30494        0.721961        -1.16535    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07893374     iterations=    11 aa     0.455947         1.30424        -2.76431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21591279     iterations=    10 aa     -1.79000         1.40938        0.123271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07893374     iterations=     9 aa      1.30421        -1.89076       -0.649878    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.36535096     iterations=    12 aa     0.751807         1.04209        -2.45314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17659289     iterations=    25 aa     0.662097        0.884891        0.924882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99847592     iterations=     8 aa    -0.703365        0.166476        0.629143    
guidesymopt> BEST orientation guidesym value     -20.36535096     for aa     0.7518068757         1.042088267        -2.453139423     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1550519     RMS=    0.7755127367E-02
guidesymcheck> mean and sd:         0.4957036772        0.3273693452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4831332643        1.4831332643       -2.9432688114
guidesymcheck> mean and sd:         0.4671031438        0.2754889192 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64443 E=    -118.412538023828     steps=   99 RMS= 0.67161E-02 Markov E=    -120.155051908393     t=     3883.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64444 E=    -117.738133764987     steps=  130 RMS= 0.63910E-02 Markov E=    -120.155051908393     t=     3883.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64445 E=    -119.111905141912     steps=  102 RMS= 0.74339E-02 Markov E=    -120.155051908393     t=     3883.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64446 E=    -119.581279831677     steps=   80 RMS= 0.74139E-02 Markov E=    -120.155051908393     t=     3883.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64447 E=    -119.587776345809     steps=   85 RMS= 0.67357E-02 Markov E=    -120.155051908393     t=     3883.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64448 E=    -119.696396837799     steps=  119 RMS= 0.63842E-02 Markov E=    -120.155051908393     t=     3884.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64449 E=    -120.150226144096     steps=   68 RMS= 0.66074E-02 Markov E=    -120.155051908393     t=     3884.0
guidesymopt> initial guidesym value for identity orientation=    -19.85791363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32393536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04292295     iterations=     9 aa     0.949491        -1.68466         2.33736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28674809     iterations=     9 aa    -0.651252E-01     1.04672         1.57026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13509659     iterations=    13 aa     -1.08857       -0.846743         2.02209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10161039     iterations=    11 aa      1.15614         1.30075        -1.01037    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46294102     iterations=    11 aa     -2.42135       -0.260610        0.928462    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06716326     iterations=     6 aa     -2.06680       -0.516128        -1.74723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03112070     iterations=     8 aa     0.417179         1.50840        -1.20608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03464312     iterations=     8 aa     -1.12344        -1.69545         1.41809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32393536     iterations=     7 aa    -0.580574         2.16997        0.725215    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50774799     iterations=     9 aa    -0.805198        0.503302        0.610001    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03464312     iterations=    17 aa     -1.77590        0.212893E-01    0.463213E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87797772     iterations=    13 aa     0.290309         2.59598       -0.324092E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07205470     iterations=    12 aa     0.276089        0.117862        0.232991    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50774799     iterations=    26 aa     0.165326         1.03207        -1.54657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31774694     iterations=    10 aa      1.49441        0.272746        0.820941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12238441     iterations=    13 aa     0.459853        -1.04474       -0.310436    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05538774     iterations=     7 aa     0.144472         1.32164       -0.291988    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03112070     iterations=    12 aa      1.56560       -0.843875        0.884454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31774694     iterations=     8 aa     -1.48518        0.790993       -0.244730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10432535     iterations=     7 aa    -0.247614       -0.228207        -2.86615    
guidesymopt> BEST orientation guidesym value     -20.50774799     for aa    -0.8051984551        0.5033019544        0.6100005852     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1502261     RMS=    0.6607357064E-02
guidesymcheck> mean and sd:         0.4870857111        0.3672211711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9039811584        1.9039811584       -3.6079152586
guidesymcheck> mean and sd:         0.4595876887        0.3304612535 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0965619070        2.1702129582       -3.8138186711
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64450 E=    -119.178303047767     steps=   84 RMS= 0.64616E-02 Markov E=    -120.150226144096     t=     3884.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64451 E=    -119.959549187902     steps=  132 RMS= 0.77204E-02 Markov E=    -120.150226144096     t=     3884.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64452 E=    -119.884076742783     steps=   89 RMS= 0.68795E-02 Markov E=    -120.150226144096     t=     3884.2
guidesymopt> initial guidesym value for identity orientation=    -20.06871407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82756958    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83804830     iterations=    11 aa    -0.500390        0.863943       -0.260485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67997935     iterations=    13 aa     -1.11869        0.346591        -1.92929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48651700     iterations=    17 aa     0.687802        0.537253         2.35108    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83804830     iterations=    12 aa      2.23479         1.52232         1.46539    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83804830     iterations=    18 aa     0.282203        -2.19501       -0.617404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15842851     iterations=    15 aa    -0.105673E-01   -0.150670        -3.20731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67997935     iterations=    17 aa      1.67176         1.37819       -0.861558E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36917963     iterations=    13 aa      1.09491         1.59677         1.85693    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19257301     iterations=    10 aa    -0.423293E-01     2.91511       -0.114176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83804830     iterations=    15 aa     -1.16925       -0.980114         2.80728    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18161537     iterations=     8 aa    -0.202138       -0.787546        -1.07773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15842851     iterations=    18 aa     0.924382E-01   -0.198607E-01   -0.352313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02412257     iterations=     6 aa     0.650602E-01    0.257441        -2.20725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10648159     iterations=     8 aa    -0.835625E-01   -0.575490        0.943473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12760155     iterations=    10 aa     -1.10567         2.87977        0.766463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15842851     iterations=    11 aa    -0.863311        -2.99350        0.142235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67997935     iterations=    17 aa     0.770199         2.07315        0.511517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82756958     iterations=    18 aa     0.738869       -0.520981        0.991165E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07050869     iterations=    16 aa     0.458876        0.672715E-01    0.666587E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83804830     iterations=    11 aa      2.36246        0.152951         1.05957    
guidesymopt> BEST orientation guidesym value     -20.83804830     for aa      2.234791990         1.522323060         1.465391890     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8840767     RMS=    0.6879470523E-02
guidesymcheck> mean and sd:         0.4630646751        0.3805002390 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4617084683        0.3758933519 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64453 E=    -120.110944702657     steps=  100 RMS= 0.77367E-02 Markov E=    -119.884076742783     t=     3884.3
guidesymopt> initial guidesym value for identity orientation=    -19.91021489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25052712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95288524     iterations=     8 aa     -1.51525       -0.764144        -2.16630    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37341335     iterations=    13 aa     0.582508         1.90418         2.43795    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54886786     iterations=     7 aa      2.34330       -0.104521        0.898100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86354388     iterations=    24 aa     -1.00330        -2.37497       -0.274393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06107129     iterations=     9 aa     0.829073        0.280265       -0.193302E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02708208     iterations=     8 aa      2.47101        0.223588         1.92228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03044304     iterations=     9 aa    -0.161247        -2.00622         1.67387    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54886786     iterations=    12 aa     -1.13849       -0.303672         2.06416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48461385     iterations=     9 aa     -2.04599         1.03688        0.272416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07488068     iterations=    14 aa     -1.31801         1.25318         1.64651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23258394     iterations=    15 aa      1.82069         2.41743       -0.360143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90088344     iterations=     6 aa     0.585419        -2.35215        0.513510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23258394     iterations=     9 aa    -0.198823       -0.260187        -2.38277    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54886786     iterations=     9 aa    -0.270964        0.943893       -0.764065    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80873478     iterations=    22 aa      2.29989       -0.333464       -0.999301    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01784588     iterations=     8 aa     0.987382        0.115491E-01    0.633083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06291503     iterations=     7 aa     -2.37030       -0.742196        -1.97110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95288524     iterations=     7 aa      1.21910       -0.746099         1.34955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37341335     iterations=     6 aa     -1.32909         1.24074       -0.646138    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80873478     iterations=    17 aa    -0.707355       -0.716450        0.721842E-01
guidesymopt> BEST orientation guidesym value     -20.80873478     for aa      2.299892424       -0.3334641047       -0.9993007123     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1109447     RMS=    0.7736739398E-02
guidesymcheck> mean and sd:         0.4357367909        0.3483360574 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6286023526        1.6286023526       -3.6517668882
      18        1.7472399019        1.7472399019       -2.9120342278
guidesymcheck> suggest replacing atom       18 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64454 E=     -119.7127932692 steps=   92 RMS= 0.56249E-02                               t=     3884.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64455 E=     -118.8408609998 steps=   87 RMS= 0.56067E-02                               t=     3884.5
guidesymcheck> mean and sd:         0.4272573513        0.3362040047 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.9948101943        2.4505209042       -3.9216299898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64456 E=    -118.786800226595     steps=  169 RMS= 0.69795E-02 Markov E=    -120.110944702657     t=     3884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64457 E=    -119.246083671952     steps=   75 RMS= 0.58185E-02 Markov E=    -120.110944702657     t=     3884.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64458 E=    -120.017660671727     steps=   62 RMS= 0.71491E-02 Markov E=    -120.110944702657     t=     3884.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64459 E=    -119.833978159546     steps=   99 RMS= 0.78986E-02 Markov E=    -120.110944702657     t=     3884.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64460 E=    -119.509381881055     steps=  122 RMS= 0.64710E-02 Markov E=    -120.110944702657     t=     3884.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64461 E=    -120.101587712944     steps=  106 RMS= 0.72449E-02 Markov E=    -120.110944702657     t=     3884.8
guidesymopt> initial guidesym value for identity orientation=    -19.87187804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18383634    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22176224     iterations=    10 aa     0.577235        0.450386        0.229832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76658854     iterations=    12 aa    -0.379505       -0.966019        0.834414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40182975     iterations=    34 aa    -0.364305        0.878396       -0.566734    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40182975     iterations=    10 aa    -0.146034E-01    -2.31817       -0.761058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22176224     iterations=    13 aa     -1.71412        -1.71295        0.222783    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97123848     iterations=    21 aa      2.29814        0.516976         1.88025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08130003     iterations=     8 aa     0.920939         1.23771         1.05104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78993065     iterations=    21 aa     0.142732E-02    -2.29605        0.450863    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08130003     iterations=     9 aa      1.46164       -0.405741       -0.895147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08130003     iterations=     9 aa    -0.588193         2.00617         2.35329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35725288     iterations=    13 aa      1.41223         2.26092        -1.29728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40182975     iterations=     9 aa      2.41898        0.675858         1.15696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92196349     iterations=     9 aa    -0.942486         1.37813         1.16841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35725288     iterations=     9 aa     0.399832       -0.853304       -0.693801    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76658854     iterations=    11 aa     0.164355        -1.15607         1.75710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04074781     iterations=    10 aa     -1.50889         1.82931        0.379517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97123848     iterations=    12 aa     -2.44803       -0.621930        -2.02104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22176224     iterations=    10 aa     0.753853       -0.494684        -2.12553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82186203     iterations=    13 aa     0.294616E-01    -1.32370         2.91316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35725288     iterations=    18 aa     -1.85681         1.22876        0.191129    
guidesymopt> BEST orientation guidesym value     -20.76658854     for aa    -0.3795049262       -0.9660186097        0.8344135775     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1015877     RMS=    0.7244893169E-02
guidesymcheck> mean and sd:         0.4112631683        0.3183417150 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6165948633        1.6165948633       -3.9942177390
guidesymcheck> mean and sd:         0.4157803163        0.3262131188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5031943510        2.0673319021       -2.8186874911
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64462 E=    -118.918271666616     steps=   81 RMS= 0.79640E-02 Markov E=    -120.101587712944     t=     3884.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64463 E=    -119.664203172129     steps=   97 RMS= 0.66870E-02 Markov E=    -120.101587712944     t=     3885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64464 E=    -119.610163895155     steps=   85 RMS= 0.59344E-02 Markov E=    -120.101587712944     t=     3885.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64465 E=    -119.282838658678     steps=  118 RMS= 0.52342E-02 Markov E=    -120.101587712944     t=     3885.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64466 E=    -119.461516006727     steps=   92 RMS= 0.67943E-02 Markov E=    -120.101587712944     t=     3885.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64467 E=    -119.697251878270     steps=   76 RMS= 0.73799E-02 Markov E=    -120.101587712944     t=     3885.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64468 E=    -119.491204423826     steps=  121 RMS= 0.68595E-02 Markov E=    -120.101587712944     t=     3885.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64469 E=    -119.592685074996     steps=  100 RMS= 0.68935E-02 Markov E=    -120.101587712944     t=     3885.3
guidesymopt> initial guidesym value for identity orientation=    -19.94170790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34768936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93956990     iterations=     9 aa      1.39465        -1.61012        0.637783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28740192     iterations=    13 aa     -1.71387        0.786140       -0.917706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94327582     iterations=    10 aa    -0.364432E-01     1.42653        0.759255    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18531254     iterations=    14 aa     0.479877        0.396924        0.100660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15735418     iterations=    13 aa     -1.61148        0.478824         2.02618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21579613     iterations=    11 aa     0.245224        0.971018         1.09729    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48251472     iterations=    19 aa    -0.383359       -0.952546        0.801484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83389638     iterations=     7 aa    -0.397573         1.83845        0.321681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94327582     iterations=     9 aa     0.430692         1.31875        0.193183    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07365413     iterations=    11 aa    -0.463776        -2.05924        -1.13667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34768936     iterations=    14 aa     -1.03486       -0.161422         1.79626    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48251472     iterations=    12 aa     -1.03667       -0.173468        -1.06504    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48251472     iterations=    11 aa    -0.758103       -0.647112       -0.788494E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23031330     iterations=     7 aa     0.333637       -0.969307       -0.652827    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48251472     iterations=    13 aa    -0.427983       -0.926008        0.709885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98876783     iterations=     9 aa      2.56988         1.72789       -0.557881E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23031330     iterations=    13 aa     -2.15464        -1.67659         1.49965    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.48251472     iterations=    12 aa    -0.638026       -0.768715        0.235166    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48251472     iterations=    22 aa    -0.809233         2.32855         1.22712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34768936     iterations=    17 aa      2.40720        0.855381         1.12944    
guidesymopt> BEST orientation guidesym value     -20.48251472     for aa    -0.7581033424       -0.6471115410       -0.7884942015E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5926851     RMS=    0.6893543919E-02
guidesymcheck> mean and sd:         0.5433575476        0.5103412925 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        3.0771019077        3.0771019077       -3.6243345132
guidesymcheck> mean and sd:         0.5097788128        0.4055541235 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      10        1.7742623656        2.2930791136       -3.3476156734
      63        1.7823543284        1.9321731731       -3.6369648315
guidesymcheck> suggest replacing atom       63 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64470 E=     -118.5956937330 steps=   69 RMS= 0.69552E-02                               t=     3885.4
guidesymcheck> suggest replacing atom       10 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64471 E=     -119.2998129065 steps=   71 RMS= 0.76494E-02                               t=     3885.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64472 E=    -119.326397092906     steps=  104 RMS= 0.66245E-02 Markov E=    -119.592685074996     t=     3885.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64473 E=    -119.715697108195     steps=  163 RMS= 0.69903E-02 Markov E=    -119.592685074996     t=     3885.6
guidesymopt> initial guidesym value for identity orientation=    -19.94461403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32902301    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32902301     iterations=    11 aa      1.03015        0.389026       -0.715670    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48362581     iterations=    12 aa    -0.980838       -0.390234       -0.822342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04206263     iterations=     9 aa    -0.582898         2.00054        -2.14447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99376211     iterations=     8 aa     -1.18411        -1.97399       -0.116211    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48362581     iterations=    13 aa     0.576801         2.09190        0.552193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07194967     iterations=    18 aa      1.38809        0.390900         1.48909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32902301     iterations=    24 aa      1.20862       -0.713490        -2.26460    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.48362581     iterations=    17 aa    -0.778469         2.26361         1.17876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25024125     iterations=    11 aa     -1.70806        -1.89934        -1.40834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01352829     iterations=     8 aa      2.53326         1.69525         1.03039    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12660255     iterations=    20 aa      1.69386        -1.64644        -1.33221    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32902301     iterations=     8 aa    -0.761658        -1.97022        0.539703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99376211     iterations=     6 aa     0.844862E-01    -2.34458        0.469884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01421166     iterations=     9 aa     0.495941        -1.18074       -0.272981    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99376211     iterations=     8 aa     -2.55169       -0.178079        -1.00737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40269375     iterations=    10 aa     -2.12818        0.842682        0.504107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12660255     iterations=    14 aa      2.07632       -0.102910       -0.536109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28809017     iterations=     7 aa     0.461075E-01    0.308140         1.61404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98066865     iterations=    16 aa    -0.797883        0.410464        0.266087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40269375     iterations=    23 aa     0.206032E-01   -0.975722        -1.29882    
guidesymopt> BEST orientation guidesym value     -20.48362581     for aa    -0.7784692843         2.263611904         1.178756690     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7156971     RMS=    0.6990283983E-02
guidesymcheck> mean and sd:         0.4826967167        0.3317981273 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4944018718        0.3646739261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7185534632        2.2382435115       -2.5723222175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64474 E=    -119.683120651566     steps=  131 RMS= 0.73412E-02 Markov E=    -119.715697108195     t=     3885.7
guidesymopt> initial guidesym value for identity orientation=    -19.98460884    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53142781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17267100     iterations=    15 aa     0.372925         2.86439        0.113395E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53142781     iterations=    14 aa     -1.29991         2.27331         1.45926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05904365     iterations=     9 aa    -0.948618        -1.32286         2.67192    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94159558     iterations=    11 aa      1.78689       -0.585580        -2.33778    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29945389     iterations=     9 aa     -1.71232         2.60020       -0.408361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11126959     iterations=     9 aa     0.310374        0.557311        0.977256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38448117     iterations=    12 aa    -0.678690        -2.25467       -0.992951    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42392478     iterations=    16 aa      1.38765        -2.28632         1.41402    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53142781     iterations=     9 aa     0.821167         2.01663        0.607131    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.53142781     iterations=    21 aa     0.737108         2.06041        0.655784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42392478     iterations=    12 aa     0.419877        0.923213        0.869757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51857053     iterations=    13 aa     -1.13219        0.134399        -1.67565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46518077     iterations=     8 aa     0.322706       -0.858050       -0.598990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42392478     iterations=    14 aa      1.07651       -0.160475        -1.48999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05904365     iterations=    12 aa    -0.939749        -1.34091         2.68772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29945389     iterations=     7 aa    -0.501829        -2.90798        0.283935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11126959     iterations=    12 aa     0.660391       -0.211269        -1.67414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38448117     iterations=    17 aa     -1.08669        0.131707         1.51574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84792401     iterations=    12 aa     0.195504         1.78814         2.56354    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17267100     iterations=    12 aa     0.121244       -0.241615         1.24378    
guidesymopt> BEST orientation guidesym value     -20.53142781     for aa    -0.8679373490       -0.5501886449       -0.1844780001     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6831207     RMS=    0.7341248867E-02
guidesymcheck> mean and sd:         0.4754548764        0.3018392150 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4936738321        0.3358697396 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5888405503        2.0725778891       -2.8475574762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64475 E=    -119.594130703910     steps=   73 RMS= 0.64314E-02 Markov E=    -119.683120651566     t=     3885.8
guidesymopt> initial guidesym value for identity orientation=    -19.81978460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36350093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75460785     iterations=    13 aa     -1.07045         2.52559        -1.29291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03030435     iterations=    19 aa    -0.456377         2.89205        0.119443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64175167     iterations=     8 aa    -0.399432         1.23204        0.507158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91219308     iterations=    20 aa     0.525841        -2.10897        -2.11661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25321697     iterations=    11 aa    -0.470669        -2.31059       -0.891676    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36350093     iterations=    10 aa      1.21875         2.15749        -1.24099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73346434     iterations=     7 aa    -0.733268       -0.228985        0.806237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95807837     iterations=    18 aa     0.289595E-01    0.129794         1.29293    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36350093     iterations=     8 aa      1.10165       -0.999083E-01     1.48969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75460785     iterations=    12 aa     0.524851        0.808955         1.34075    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36350093     iterations=    18 aa      1.18510        0.222035         1.97493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75861343     iterations=     7 aa     -2.39640        0.988163         1.79823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78283217     iterations=    17 aa     0.231426         1.89651        -2.50327    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.36350093     iterations=     8 aa    -0.468100         2.14166       -0.512574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91219308     iterations=    19 aa     -1.13215        -1.18308         1.00146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25321697     iterations=    14 aa      2.33627       -0.275438        0.877907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77155285     iterations=     6 aa     0.145295        -1.30696       -0.409751E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78283217     iterations=    11 aa     0.191514         1.88169        -2.47789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25321697     iterations=    17 aa    -0.704484        -2.29302       -0.982557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03030435     iterations=     8 aa    -0.342751        0.626107E-01    -3.06272    
guidesymopt> BEST orientation guidesym value     -20.36350093     for aa      1.101649905       -0.9990825505E-01     1.489689751     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5941307     RMS=    0.6431431726E-02
guidesymcheck> mean and sd:         0.5154308833        0.3627928274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5138479265        0.3599197139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7540878306        2.0769516883       -3.7712176620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64476 E=    -118.879421431302     steps=   80 RMS= 0.60708E-02 Markov E=    -119.594130703910     t=     3885.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64477 E=    -120.204865794141     steps=  128 RMS= 0.60989E-02 Markov E=    -119.594130703910     t=     3885.9
guidesymopt> initial guidesym value for identity orientation=    -19.97482736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25551756    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59127714     iterations=     8 aa      1.49524        -1.60017        -2.32042    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25551756     iterations=    13 aa    -0.509961        -2.32841        -1.05408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64526188     iterations=    18 aa    -0.895055        -1.47239       -0.951859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59127714     iterations=     9 aa     -1.57255       -0.567686       -0.670064    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81982534     iterations=    14 aa     -1.13150        -1.93551       -0.932672E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24648871     iterations=    11 aa      2.18257        -1.07524        -1.14036    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25551756     iterations=    16 aa    -0.623838        0.758636       -0.130641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24648871     iterations=    12 aa      1.32611         1.73264        0.348000    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36416278     iterations=    14 aa     -2.07818        0.686444        0.674854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25551756     iterations=    22 aa    -0.924111        0.399362        0.739890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79207058     iterations=     7 aa     0.961981        -1.35644         1.47343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64526188     iterations=     6 aa     0.382623         1.48306       -0.536801    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.36416278     iterations=    22 aa     -2.17529        0.455023        0.799609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94553066     iterations=     9 aa    -0.289601        0.972595E-01    -2.43134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92632012     iterations=    12 aa      1.84602        -1.77747         1.82079    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.36416278     iterations=     8 aa      1.16159       -0.235551E-01     1.57612    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25551756     iterations=    12 aa    -0.255561        -2.32227       -0.953237    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24648871     iterations=    16 aa    -0.176930         2.40496         1.10359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70615709     iterations=    10 aa    -0.939884        -1.07265        -1.02543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08672633     iterations=    11 aa      1.19578        -2.32387         1.38594    
guidesymopt> BEST orientation guidesym value     -20.36416278     for aa     -2.175290577        0.4550226986        0.7996090405     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2048658     RMS=    0.6098863586E-02
guidesymcheck> mean and sd:         0.5261959714        0.4018984664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3034676589        2.3034676589       -3.4884211120
guidesymcheck> mean and sd:         0.5009492386        0.3328848788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64478 E=    -119.904634607909     steps=   81 RMS= 0.74783E-02 Markov E=    -120.204865794141     t=     3886.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64479 E=    -119.432666467888     steps=   58 RMS= 0.66933E-02 Markov E=    -120.204865794141     t=     3886.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64480 E=    -118.793144397836     steps=  150 RMS= 0.63108E-02 Markov E=    -120.204865794141     t=     3886.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64481 E=    -120.024676280235     steps=   84 RMS= 0.58310E-02 Markov E=    -120.204865794141     t=     3886.2
guidesymopt> initial guidesym value for identity orientation=    -19.90622905    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41245586    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43074789     iterations=    19 aa    -0.414639        -1.13296        -1.97974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41245586     iterations=    13 aa     0.341186         1.11767        -1.89627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05354761     iterations=    15 aa    -0.111014         1.23132         1.16407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45855023     iterations=    19 aa      2.06240         1.76344        -1.39714    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45855023     iterations=     9 aa     -1.57876         1.52514        0.217569    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21013546     iterations=     9 aa      1.07029       -0.616295        -2.18664    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00181684     iterations=     7 aa     0.934589E-01    0.594489         1.70235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78770356     iterations=    14 aa     0.233500         1.34366       -0.164593    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45855023     iterations=    15 aa    -0.621009         2.12159       -0.365319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74845912     iterations=     8 aa    -0.671278         1.41745       -0.445389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41245586     iterations=    16 aa    -0.558948        0.809370       -0.268645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41245586     iterations=    14 aa     0.973556        -1.95055       -0.330083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43074789     iterations=     9 aa     0.136493E-01    -1.08245        -1.33754    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41245586     iterations=    14 aa     0.645195        -2.11190       -0.516939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92190635     iterations=    13 aa     0.391758        -3.12438        0.605676E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41245586     iterations=    13 aa    -0.572811        0.798699       -0.236008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95418969     iterations=    12 aa    -0.298808       -0.282440        -2.73022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43074789     iterations=    10 aa    -0.688976        -1.11353        -2.32624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23628400     iterations=    12 aa    -0.138307        -1.03866         1.40094    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72987603     iterations=    14 aa    -0.439156        -1.60500       -0.536579    
guidesymopt> BEST orientation guidesym value     -20.45855023     for aa      2.062396531         1.763442566        -1.397136860     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0246763     RMS=    0.5830973886E-02
guidesymcheck> mean and sd:         0.5244733745        0.4201634369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.0645372845        2.0645372845       -3.7789038945
guidesymcheck> mean and sd:         0.5153993383        0.4123198032 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.0674825881        2.1479626853       -3.6083882699
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64482 E=    -119.579550675020     steps=  108 RMS= 0.70778E-02 Markov E=    -120.024676280235     t=     3886.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64483 E=    -119.748000638023     steps=  110 RMS= 0.59405E-02 Markov E=    -120.024676280235     t=     3886.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64484 E=    -119.961069410182     steps=  137 RMS= 0.58347E-02 Markov E=    -120.024676280235     t=     3886.4
guidesymopt> initial guidesym value for identity orientation=    -19.90207424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90241967    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.94923132     iterations=    12 aa     -1.02654        -1.21697       -0.557943    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36862233     iterations=    19 aa     -1.31326         1.69199       -0.319669E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36862233     iterations=     9 aa     -1.62418         1.40923        0.225683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94923132     iterations=     8 aa      1.05626         1.21113       -0.580954    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.36862233     iterations=    20 aa    -0.623914         2.08185       -0.430986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61069592     iterations=     9 aa     -1.37974        0.794082        -1.55580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62366578     iterations=    13 aa     -1.43332        0.294202       -0.296221    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98372533     iterations=     8 aa     -1.32416        -2.26603        -1.22496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.51637083     iterations=    11 aa      1.14582        -1.35785       -0.645716    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36862233     iterations=     6 aa      2.23758         1.65036        -1.51792    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36862233     iterations=    10 aa     -2.11544        0.684416        0.680753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94923132     iterations=    17 aa     0.276753        -1.59930        0.806137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64979097     iterations=     9 aa     -1.30218       -0.744241        -2.30580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16032113     iterations=     9 aa      1.89549        -1.85178        -1.41582    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.36862233     iterations=    12 aa     0.831605       -0.579800        0.547098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98372533     iterations=    13 aa    -0.380709E-01    0.982228        -1.33277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62366578     iterations=    14 aa     -1.43283       -0.321659        0.394285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62366578     iterations=     9 aa    -0.852260        -1.49234         1.69325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94923132     iterations=    17 aa      2.10658       -0.985822        -2.30179    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.36862233     iterations=    13 aa     -1.14825       -0.942503        -2.71920    
guidesymopt> BEST orientation guidesym value     -20.36862233     for aa     -2.115444433        0.6844155289        0.6807530400     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9610694     RMS=    0.5834652817E-02
guidesymcheck> mean and sd:         0.4724684119        0.3522416449 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7164667845        1.7164667845       -3.2740909035
guidesymcheck> mean and sd:         0.4446916650        0.2998521991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4990545393        2.2259770016       -3.3630625962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64485 E=    -119.174546130125     steps=  104 RMS= 0.74134E-02 Markov E=    -119.961069410182     t=     3886.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64486 E=    -119.959301009668     steps=   68 RMS= 0.75192E-02 Markov E=    -119.961069410182     t=     3886.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64487 E=    -119.962402464094     steps=   66 RMS= 0.76805E-02 Markov E=    -119.959301009668     t=     3886.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64488 E=    -119.964701632686     steps=   64 RMS= 0.56510E-02 Markov E=    -119.962402464094     t=     3886.6
guidesymopt> initial guidesym value for identity orientation=    -20.02341277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02482907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02482907     iterations=    13 aa      2.15855        -2.28101        0.108915E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50892794     iterations=    17 aa     -1.98371        0.944392        0.525912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.41690805     iterations=    10 aa    -0.268618       -0.450478         1.94403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71739485     iterations=     7 aa      1.78474       -0.400538       -0.765987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82908793     iterations=    10 aa     0.134144        -2.09312       -0.606790    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50892794     iterations=    19 aa    -0.739592        -1.06105        -2.28661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00900491     iterations=    13 aa    -0.417549E-01     1.28229         1.67844    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50892794     iterations=    12 aa     0.606616       -0.785546       -0.200708E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82276956     iterations=     7 aa      1.40359         1.00462        0.938160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28822850     iterations=    15 aa    -0.892940       -0.459175       -0.310193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23656713     iterations=    13 aa      1.04794        0.168605        -1.29122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82039287     iterations=    15 aa     0.225189         1.02604         1.89727    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61986889     iterations=    10 aa     -1.32655       -0.756751        0.856257E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12801601     iterations=    18 aa      2.21875       -0.657097        0.595243    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.50892794     iterations=     9 aa      1.06090       -0.190910         1.31909    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10512913     iterations=    15 aa    -0.783757        0.696044       -0.871645E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12801601     iterations=    15 aa     0.495282        -2.24565       -0.534500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.47089054     iterations=     8 aa     -1.28538        -1.58842        -1.94026    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50892794     iterations=    12 aa    -0.315321        -1.10057        -1.71693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28822850     iterations=    13 aa     0.937490         1.98575        0.559282    
guidesymopt> BEST orientation guidesym value     -20.50892794     for aa      1.060901662       -0.1909102960         1.319089043     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9647016     RMS=    0.5650951947E-02
guidesymcheck> mean and sd:         0.4338846387        0.3238396040 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7391400763        1.7391400763       -3.2662620704
guidesymcheck> mean and sd:         0.4568696508        0.3532565595 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64489 E=    -120.159285521630     steps=   81 RMS= 0.70037E-02 Markov E=    -119.964701632686     t=     3886.7
guidesymopt> initial guidesym value for identity orientation=    -19.74288359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.74831400    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.92708346     iterations=    20 aa     0.967492        -2.02808       -0.405850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67364719     iterations=    12 aa     0.248150        -1.57721        0.832739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62288464     iterations=     6 aa     0.211921       -0.207459        -2.30423    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20302617     iterations=    18 aa      1.52096         2.05211        -1.38275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10789192     iterations=    15 aa     0.827173        0.394022       -0.728855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80826061     iterations=    12 aa     -1.09330       -0.907630         2.27257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92708346     iterations=    15 aa      1.88454         2.11593         1.41278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53350967     iterations=    18 aa     -1.95398        0.202372E-01     1.94292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10789192     iterations=    14 aa     -1.05464        0.895028         2.88311    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.20302617     iterations=    13 aa     0.164072        -1.05133       -0.969003    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.47240664     iterations=    13 aa     -1.21565         1.11563        -1.71636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80826061     iterations=    11 aa     -1.17690       -0.414316         1.67969    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.20302617     iterations=     7 aa     0.297938       -0.999912       -0.725164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.25019548     iterations=    12 aa     -1.14634       -0.707661        -1.74745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10789192     iterations=    20 aa    -0.135239         1.00077         1.60850    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.23663770     iterations=    10 aa    -0.759125        -1.76250        -2.06983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57876983     iterations=     8 aa    -0.432796         2.87877        0.290375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.47240664     iterations=    11 aa     -1.17333         1.20218        -1.79810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.53350967     iterations=    10 aa     0.603215        -1.48783        0.194244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92708346     iterations=     9 aa     -1.05859       -0.464676         2.13300    
guidesymopt> BEST orientation guidesym value     -20.20302617     for aa      1.520955285         2.052108918        -1.382752907     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1592855     RMS=    0.7003727960E-02
guidesymcheck> mean and sd:         0.4841196260        0.3745835265 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4550616241        0.3299463588 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64490 E=    -118.655751165266     steps=   78 RMS= 0.52051E-02 Markov E=    -120.159285521630     t=     3886.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64491 E=    -119.511577717808     steps=  149 RMS= 0.76817E-02 Markov E=    -120.159285521630     t=     3886.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64492 E=    -119.837223339531     steps=   93 RMS= 0.65584E-02 Markov E=    -120.159285521630     t=     3887.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64493 E=    -119.429631067891     steps=   75 RMS= 0.62255E-02 Markov E=    -120.159285521630     t=     3887.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64494 E=    -119.660388754613     steps=   80 RMS= 0.70468E-02 Markov E=    -120.159285521630     t=     3887.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64495 E=    -119.830188656817     steps=   73 RMS= 0.76463E-02 Markov E=    -120.159285521630     t=     3887.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64496 E=    -119.967823761491     steps=   68 RMS= 0.72546E-02 Markov E=    -120.159285521630     t=     3887.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64497 E=    -120.173800796127     steps=   84 RMS= 0.74221E-02 Markov E=    -120.159285521630     t=     3887.2
guidesymopt> initial guidesym value for identity orientation=    -19.81204221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81728380    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24025202     iterations=    10 aa     0.816232        0.333427       -0.852379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11175302     iterations=    18 aa     -1.74332         1.26673        0.304044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78562965     iterations=     9 aa      1.63680        0.244870        0.197387    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.24025202     iterations=    26 aa    -0.564210        0.956726         2.32759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66870516     iterations=     8 aa      2.06004         1.08707        -2.01025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65649322     iterations=     8 aa    -0.487408        -1.83454         2.30258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81728380     iterations=    10 aa     -2.30954         2.11104       -0.592686E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68599828     iterations=    10 aa      1.04864        -1.26057         1.69875    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56232565     iterations=    26 aa      1.88741       -0.221260       -0.923620    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72160638     iterations=    10 aa     0.360239        0.318047E-01     2.37401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65649322     iterations=     8 aa     0.971087         1.94299         1.69879    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78562965     iterations=    21 aa      1.60696        0.434161        0.372506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03575060     iterations=    11 aa     -1.01415       -0.123162       -0.960562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72160638     iterations=     7 aa     -2.97649        0.157000        0.367896    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.24025202     iterations=    10 aa      1.49008        -2.23334         1.18090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03575060     iterations=    13 aa    -0.914613       -0.375121       -0.470036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68536931     iterations=    11 aa    -0.617561        -1.63343       -0.592094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11175302     iterations=    19 aa      1.63560         2.01428        -1.39071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58133733     iterations=    16 aa      1.86223       -0.111253        -1.12517    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.24025202     iterations=    14 aa     0.879458        0.212306        -1.13358    
guidesymopt> BEST orientation guidesym value     -20.24025202     for aa     0.8794584366        0.2123060356        -1.133580558     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1738008     RMS=    0.7422051488E-02
guidesymcheck> mean and sd:         0.5161863513        0.4142910876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9303904482        1.9303904482       -3.3011854565
guidesymcheck> mean and sd:         0.4644322273        0.3183671165 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64498 E=    -120.179670298513     steps=   86 RMS= 0.57586E-02 Markov E=    -120.173800796127     t=     3887.3
guidesymopt> initial guidesym value for identity orientation=    -19.89039470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90089028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01991739     iterations=    10 aa     0.789489         1.00226        -2.55224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.08089103     iterations=    13 aa     -2.12941        0.627987        0.684382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06463488     iterations=    10 aa      1.04632        0.569590         2.45559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01991739     iterations=    19 aa     0.306935         1.04376        -1.88877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86497210     iterations=    16 aa      2.01073         1.33892         1.35245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81135599     iterations=     9 aa    -0.206065       -0.865622        -2.46251    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90089028     iterations=    12 aa     0.167712E-01   -0.181866E-02    0.974216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61713633     iterations=     6 aa     -1.07604         2.08819         1.84979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55514073     iterations=    12 aa     -1.09433       -0.834329        0.529136    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61972398     iterations=     7 aa      1.63127        -2.19761        0.986272E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01991739     iterations=    11 aa     -1.03354       -0.407915E-01     1.59876    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06463488     iterations=    18 aa     0.760876       -0.470702        0.541252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05644536     iterations=    12 aa      2.28553       -0.512072       -0.954787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.44484382     iterations=     6 aa     0.530457        -1.54730        -1.46479    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.36106616     iterations=    13 aa    -0.294349        -2.37362        0.579075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76453627     iterations=    10 aa    -0.359169         1.25811       -0.951079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01991739     iterations=     9 aa      2.37551        0.999239         1.19692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06463488     iterations=    21 aa    -0.547186         2.24590       -0.512053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90089028     iterations=    15 aa    -0.698162        -3.06898        0.237707E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.41864937     iterations=    15 aa     0.842077         1.86546       -0.461673    
guidesymopt> BEST orientation guidesym value     -20.36106616     for aa    -0.2943488536        -2.373620694        0.5790746365     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1796703     RMS=    0.5758586792E-02
guidesymcheck> mean and sd:         0.4534192234        0.3437111508 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4865577786        0.4020420093 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64499 E=    -118.573193552435     steps=  113 RMS= 0.71315E-02 Markov E=    -120.179670298513     t=     3887.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64500 E=    -119.840381169335     steps=  111 RMS= 0.66934E-02 Markov E=    -120.179670298513     t=     3887.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64501 E=    -119.639441929194     steps=  144 RMS= 0.65439E-02 Markov E=    -120.179670298513     t=     3887.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64502 E=    -120.179146529644     steps=   63 RMS= 0.58761E-02 Markov E=    -120.179670298513     t=     3887.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64503 E=    -119.812803402262     steps=  111 RMS= 0.78633E-02 Markov E=    -120.179146529644     t=     3887.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64504 E=    -119.268252680822     steps=   70 RMS= 0.76523E-02 Markov E=    -120.179146529644     t=     3887.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64505 E=    -120.173313322660     steps=   66 RMS= 0.67611E-02 Markov E=    -120.179146529644     t=     3887.7
guidesymopt> initial guidesym value for identity orientation=    -19.93132435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93940584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70279636     iterations=     9 aa      1.05947        -1.25326         1.09627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84826033     iterations=     8 aa     -1.69441        -1.66344       -0.691851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91415904     iterations=    15 aa     0.214492       -0.969676         1.77680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76936958     iterations=    11 aa    -0.163238        -2.03073         2.20479    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -19.93940584     iterations=    12 aa     0.110229E-01   -0.967878E-02   -0.321204    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.05992998     iterations=    12 aa    -0.881953         2.10961       -0.189789    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67327770     iterations=     7 aa    -0.855321         1.70819         1.14658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56140261     iterations=     9 aa      1.67645        -1.05677        -1.24225    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39859205     iterations=    15 aa     0.499515        0.640995        0.816195E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93940584     iterations=     8 aa     0.144862E-01   -0.338168E-02    0.661232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05992998     iterations=    12 aa    -0.451606       -0.921508        -1.91615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05352703     iterations=     6 aa     -1.07206       -0.365418         2.12184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07050520     iterations=    13 aa     -1.06210        0.114000        -1.39174    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.39859205     iterations=    11 aa     0.484738E-01    0.868165         1.22248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07050520     iterations=    13 aa    -0.269956         2.40080         1.09592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.39003492     iterations=     8 aa     0.401864        -1.07872        0.733828    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.39859205     iterations=     9 aa    -0.612807        0.891548         2.42845    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70279636     iterations=    25 aa      2.04375       -0.257964         2.12118    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61431872     iterations=     8 aa     -1.39793        0.848598        -1.88154    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.39859205     iterations=    12 aa     0.701334        0.434524       -0.586825    
guidesymopt> BEST orientation guidesym value     -20.39859205     for aa     0.4847378220E-01    0.8681654686         1.222479541     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1733133     RMS=    0.6761095897E-02
guidesymcheck> mean and sd:         0.4630550894        0.3916069713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7032483612        1.7032483612       -3.8719890759
guidesymcheck> mean and sd:         0.4501074808        0.3587225221 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64506 E=    -119.856839110809     steps=  103 RMS= 0.76647E-02 Markov E=    -120.173313322660     t=     3887.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64507 E=    -120.170974818732     steps=   78 RMS= 0.79334E-02 Markov E=    -120.173313322660     t=     3887.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64508 E=    -120.185602020461     steps=  102 RMS= 0.49802E-02 Markov E=    -120.170974818732     t=     3887.9
guidesymopt> initial guidesym value for identity orientation=    -19.89437641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89559782    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08203736     iterations=    14 aa     0.500443         1.04742        -2.24460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07488265     iterations=    10 aa      1.76800         1.26032       -0.578410E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31265870     iterations=    19 aa     0.969001       -0.298596        -2.21621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08203736     iterations=    11 aa    -0.986644        0.530832E-01     1.36066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08203736     iterations=    12 aa      2.00072        -1.04317        0.333378    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09586944     iterations=    15 aa     -2.57559       -0.646318         1.16615    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09586944     iterations=     8 aa    -0.580121       -0.883183        -2.07348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87886223     iterations=    10 aa     0.794915       -0.702525       -0.144118    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72939442     iterations=     7 aa     -1.21180        -2.06793        0.648980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89559782     iterations=     8 aa     -3.12260        0.360059       -0.111069E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72378140     iterations=    15 aa     -1.80208         1.80766       -0.463169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04021907     iterations=     5 aa      1.01478       -0.347291         1.05896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07488265     iterations=    14 aa    -0.938677       -0.313011       -0.639501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07488265     iterations=    19 aa     -1.05794        0.619188        -2.16501    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.31265870     iterations=    16 aa     0.669303        0.461156       -0.537741    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04021907     iterations=    18 aa     0.933812         2.20268        -1.16299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04021907     iterations=    10 aa     -2.36407       -0.314030         1.14974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63632396     iterations=    13 aa     -1.54241        -1.05396        -1.51357    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04021907     iterations=     8 aa     0.445773       -0.921869       -0.378895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77148633     iterations=     8 aa    -0.527694       -0.873792        -2.93855    
guidesymopt> BEST orientation guidesym value     -20.31265870     for aa     0.9690012126       -0.2985956451        -2.216212690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1856020     RMS=    0.4980191003E-02
guidesymcheck> mean and sd:         0.4449345849        0.3770659341 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7391198534        1.7391198534       -3.7329978424
guidesymcheck> mean and sd:         0.4585250810        0.3631497092 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64509 E=    -120.366526861418     steps=   89 RMS= 0.75011E-02 Markov E=    -120.185602020461     t=     3888.0
guidesymopt> initial guidesym value for identity orientation=    -20.00035504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45352303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13276776     iterations=    11 aa    -0.365432        -2.38261       -0.890054    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45352303     iterations=    15 aa     -2.11715         1.87397        -1.30846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58070795     iterations=    10 aa     -2.26313       -0.563976        0.205216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69955562     iterations=    13 aa     0.561650        0.642331         2.17416    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79974798     iterations=    10 aa      1.65483        0.642936        -1.26948    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97328000     iterations=    10 aa     -2.51937        0.340928        0.385963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20491599     iterations=    12 aa    -0.364472       -0.942174        -1.62152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13444309     iterations=    17 aa      2.13336         1.54001         1.31068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79436125     iterations=     8 aa      2.93103        0.798536       -0.478331    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13444309     iterations=     8 aa      2.08735       -0.776659        0.406925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03797473     iterations=    11 aa     0.413749E-01    0.144098       -0.331468E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21809305     iterations=    30 aa     0.216932        -1.02601       -0.735438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85305924     iterations=     8 aa     0.649557        -1.87345        -1.81341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13444309     iterations=    16 aa    -0.654471        -2.40137        -1.14164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85305924     iterations=    12 aa      1.47670        0.739236        0.709515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69761364     iterations=    16 aa    -0.362218         1.68836        0.197555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03797473     iterations=    10 aa    -0.402731E-02    0.151972        0.577899    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.45352303     iterations=    26 aa     -1.56661        -1.64878       -0.444443E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03014282     iterations=    10 aa    -0.296447E-01   -0.284856E-01    0.765075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81219660     iterations=    11 aa      2.22260       -0.878418        -1.99505    
guidesymopt> BEST orientation guidesym value     -20.45352303     for aa     -1.566607635        -1.648777128       -0.4444429107E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3665269     RMS=    0.7501111515E-02
guidesymcheck> mean and sd:         0.4735518169        0.3812819089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.1515700594        2.1515700594       -2.3556394544
guidesymcheck> mean and sd:         0.4909880042        0.4176301542 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.8560435393        2.0706419973       -3.5803011460
      15        1.9528623638        4.1044324232       -2.3556394544
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64510 E=     -120.3981305458 steps=   48 RMS= 0.68776E-02                               t=     3888.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64511 E=     -119.5491134821 steps=   82 RMS= 0.66955E-02                               t=     3888.1
guidesymcheck> new minimum improves the energy from     -120.3665269     to     -120.3981305    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64512 E=    -118.537826151807     steps=  100 RMS= 0.65848E-02 Markov E=    -120.398130545786     t=     3888.2
guidesymopt> initial guidesym value for identity orientation=    -20.35319756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88183467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92644161     iterations=    11 aa     0.743407       -0.331939       -0.837958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07345182     iterations=     9 aa      1.10577       -0.883427       -0.953067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30353671     iterations=     7 aa     0.121673E-02   -0.300369       -0.334960E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23965143     iterations=    15 aa     0.177069         1.78025        0.440876    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14274725     iterations=    17 aa     0.453918        -1.39456        0.445128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38907205     iterations=    20 aa      2.12095        -1.38615         1.02892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56587009     iterations=    43 aa     -1.06306       -0.538439         2.27188    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88183467     iterations=    14 aa     -1.22275        -1.94928        0.174020    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38818130     iterations=    17 aa    -0.444783         2.06492       -0.728519    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56587009     iterations=     7 aa     0.584832        -2.20619       -0.576472    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56587009     iterations=    17 aa     0.823461         1.03252        -2.64026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49617110     iterations=    13 aa     -1.01135       -0.109450E-01    -1.02078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56587009     iterations=    16 aa     -1.06487       -0.325074         1.96922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37477005     iterations=    18 aa     -2.58791        0.256903E-01    0.465786    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.88183467     iterations=     9 aa     0.408645        0.749734        0.431665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16819956     iterations=     8 aa     0.527867        -1.62974        0.393448    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88183467     iterations=    12 aa     -1.76982        -1.46847       -0.154172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03812181     iterations=     8 aa     -1.38326        0.177204         2.24473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19274458     iterations=     7 aa      1.24930        -1.64763         2.54694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11294259     iterations=    12 aa      1.42299        0.320938E-01   -0.278359    
guidesymopt> BEST orientation guidesym value     -20.88183467     for aa     0.4086453781        0.7497338964        0.4316654747     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3981305     RMS=    0.6584798002E-02
guidesymcheck> mean and sd:         0.4334894821        0.3396144504 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6905709402        1.6905709402       -2.8111730494
guidesymcheck> mean and sd:         0.4320188820        0.3359406428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6303167980        2.8567751382       -3.3485114970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64513 E=    -120.478005947415     steps=  121 RMS= 0.53279E-02 Markov E=    -120.398130545786     t=     3888.3
guidesymopt> initial guidesym value for identity orientation=    -20.33352858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48917657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99652378     iterations=     6 aa      1.34142         1.97086        -2.18040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26253162     iterations=     8 aa     0.460326         1.90314         1.17863    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55259201     iterations=    15 aa     -1.25926        -2.26420        -1.15331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53416170     iterations=    41 aa      1.98887        0.845743       -0.423328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25842281     iterations=    11 aa     -1.88367         1.53031       -0.955450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17616015     iterations=    15 aa     -2.91076       -0.729604        0.379923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06951558     iterations=     7 aa     -1.52861       -0.624492        -1.13903    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59988248     iterations=     8 aa    -0.312837         2.46702         1.17449    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87994265     iterations=    18 aa    -0.485138         1.09834         2.17101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55259201     iterations=    14 aa     -2.13838        -1.84968        -1.34577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59988248     iterations=    14 aa      2.25501       -0.169462E-01   -0.631922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42449345     iterations=    11 aa     0.216596       -0.781829        -1.06987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53416170     iterations=    11 aa     0.719506         2.06006        0.547225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19715498     iterations=     9 aa      1.00178        -1.61267        -1.39550    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59988248     iterations=     9 aa    -0.959041        0.776510        -2.24241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26253162     iterations=     9 aa     -1.04561       -0.873814        0.351894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50254369     iterations=    10 aa     -2.27941        0.465142        0.629498    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11999423     iterations=     9 aa     0.756536         1.57864         1.89693    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52943202     iterations=    10 aa    -0.397994        0.972964        -1.02171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11999423     iterations=    15 aa     -1.71215       -0.274244        0.343355    
guidesymopt> BEST orientation guidesym value     -20.87994265     for aa    -0.4851377033         1.098337667         2.171014595     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4780059     RMS=    0.5327944758E-02
guidesymcheck> mean and sd:         0.4209792044        0.3148570223 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5913378753        1.5913378753       -3.5180276507
guidesymcheck> mean and sd:         0.4380187272        0.3406585119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6578021139        1.6962865680       -3.2542610387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64514 E=    -120.478493409693     steps=   67 RMS= 0.68277E-02 Markov E=    -120.478005947415     t=     3888.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64515 E=    -120.478511887315     steps=   96 RMS= 0.77617E-02 Markov E=    -120.478493409693     t=     3888.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64516 E=    -119.966432135558     steps=  106 RMS= 0.66410E-02 Markov E=    -120.478511887315     t=     3888.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64517 E=    -119.078966777555     steps=   66 RMS= 0.56204E-02 Markov E=    -120.478511887315     t=     3888.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64518 E=    -119.465725555828     steps=   87 RMS= 0.64455E-02 Markov E=    -120.478511887315     t=     3888.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64519 E=    -119.284274176956     steps=  104 RMS= 0.56038E-02 Markov E=    -120.478511887315     t=     3888.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64520 E=    -119.303171753953     steps=   86 RMS= 0.79734E-02 Markov E=    -120.478511887315     t=     3888.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64521 E=    -119.600662090862     steps=   85 RMS= 0.70484E-02 Markov E=    -120.478511887315     t=     3888.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64522 E=    -119.626997064968     steps=  143 RMS= 0.56762E-02 Markov E=    -120.478511887315     t=     3888.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64523 E=    -120.300029021856     steps=  119 RMS= 0.67558E-02 Markov E=    -120.478511887315     t=     3888.8
guidesymopt> initial guidesym value for identity orientation=    -19.91808709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37357909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45266940     iterations=    16 aa     -2.43514        0.418121        -1.07674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26656739     iterations=    15 aa      1.20777        0.262395         2.24311    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10764745     iterations=     7 aa      2.56692        -1.01060        -1.23309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45224808     iterations=    13 aa     -1.39159        -1.73365        0.792316E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34393027     iterations=    19 aa    -0.883571       -0.543903       -0.409798    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34393027     iterations=     7 aa      1.08018         1.83316        0.310821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10764745     iterations=     8 aa     0.866812       -0.770355         2.51282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37357909     iterations=    16 aa      2.01809         1.38501         1.38569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76351234     iterations=    10 aa     0.869509         2.76311       -0.254408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37357909     iterations=    18 aa    -0.514452        0.983912       -0.799407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37357909     iterations=    17 aa      2.17407        0.999326E-01    0.827925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29982179     iterations=    11 aa    -0.574372E-01    0.141623        0.841755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29982179     iterations=    10 aa     -1.39030         2.96147       -0.111246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.45224808     iterations=    21 aa     -2.40906        0.660052        -1.09669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06922586     iterations=    13 aa     -2.68582        -1.36470        -1.18570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91129595     iterations=    14 aa     -1.24942        0.474621       -0.353923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77152017     iterations=    15 aa     0.904177         2.49734         1.07251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95602105     iterations=     9 aa     0.897236       -0.461747        -1.34877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78223452     iterations=    12 aa     0.555506        -1.69850        -2.23698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82837604     iterations=     5 aa      2.66877       -0.979223E-01    0.476735E-01
guidesymopt> BEST orientation guidesym value     -20.45266940     for aa     -2.435139866        0.4181209495        -1.076742590     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3000290     RMS=    0.6755815048E-02
guidesymcheck> mean and sd:         0.4300067477        0.2969760033 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3622198996        1.3622198996       -3.3997892710
      20        1.5197512447        1.5197512447       -3.6593348791
guidesymcheck> suggest replacing atom       20 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64524 E=     -119.9809434439 steps=  117 RMS= 0.70353E-02                               t=     3889.0
guidesymcheck> suggest replacing atom        3 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64525 E=     -120.2988056720 steps=   56 RMS= 0.66863E-02                               t=     3889.0
guidesymcheck> mean and sd:         0.4533854903        0.3329133346 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6111843405        2.3285898012       -3.5331062724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64526 E=    -120.172749064407     steps=   64 RMS= 0.77058E-02 Markov E=    -120.300029021856     t=     3889.0
guidesymopt> initial guidesym value for identity orientation=    -20.10575947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50389243    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10468249     iterations=    14 aa     -1.47211       -0.123313        -1.22661    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48192910     iterations=    14 aa     0.421425       -0.813851       -0.554015    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10895767     iterations=    11 aa      2.31793         1.13510       -0.629483E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35628583     iterations=     9 aa      1.62907       -0.986313         1.37353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48192910     iterations=     8 aa     -1.37902         1.76601       -0.122226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35628583     iterations=    10 aa     0.186366        -1.68017        0.499554E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26208470     iterations=    27 aa      1.02588        -1.71713        -1.21931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08142219     iterations=    10 aa     0.420767        0.110859         2.16606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48192910     iterations=    13 aa     -1.18597        -2.96612         1.41899    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74303106     iterations=     8 aa     -2.21660         1.39969        -1.27615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90657465     iterations=    10 aa      1.89604        -1.02074         2.26676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40343687     iterations=    12 aa     -2.33769         1.57383         1.28810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57028118     iterations=     8 aa     0.413909         2.14479        0.691368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36808385     iterations=    10 aa     -1.27778       -0.815588         2.50362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50389243     iterations=    11 aa     0.181144        0.638841E-02    -1.54280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50389243     iterations=     9 aa     0.192507       -0.134147        -2.82558    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74303106     iterations=    13 aa      1.06662       -0.398029        -2.02886    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36808385     iterations=     8 aa    -0.327331        -2.20340       -0.997306    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57028118     iterations=    15 aa     0.119409        -1.16577         1.58307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35628583     iterations=    15 aa    -0.644449         1.33266        0.608462    
guidesymopt> BEST orientation guidesym value     -20.74303106     for aa      1.066624011       -0.3980288898        -2.028863071     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1727491     RMS=    0.7705786559E-02
guidesymcheck> mean and sd:         0.4353717540        0.3075808096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5167872044        1.5167872044       -3.6654081482
guidesymcheck> mean and sd:         0.4292886223        0.3080256335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7513205480        1.7893017776       -3.6331127493
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64527 E=    -120.104552058454     steps=  108 RMS= 0.79492E-02 Markov E=    -120.172749064407     t=     3889.1
guidesymopt> initial guidesym value for identity orientation=    -20.28697409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80169231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47558518     iterations=    12 aa    -0.437006         1.84982        -2.08137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01460344     iterations=    17 aa     0.822898        -1.21091         1.68401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66200684     iterations=    13 aa    -0.534723       -0.878828        0.468564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45523864     iterations=    10 aa    -0.531375       -0.557893       -0.155792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13754341     iterations=     9 aa     0.447643        0.830914E-01     2.05891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45523864     iterations=    14 aa    -0.287537         2.49003        0.724015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15677215     iterations=     8 aa     0.421396        -1.79161        0.600963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47915575     iterations=    11 aa    -0.565097        0.883032       -0.248896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29731379     iterations=    11 aa    -0.130172        -1.77666       -0.530226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45523864     iterations=     9 aa     0.466609       -0.851600         2.21715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58217361     iterations=    22 aa      1.08311        0.570257E-01     1.86958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31910604     iterations=     8 aa    -0.585243        -1.40872       -0.658190    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93682598     iterations=    10 aa    -0.617870         1.11085         2.27701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47915575     iterations=     8 aa    -0.781078        0.699089        0.243536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80169231     iterations=    10 aa     -2.21169       -0.273875        0.893958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45523864     iterations=    11 aa      1.67413         1.68351       -0.993781E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95914877     iterations=     8 aa      1.87153       -0.383401        -1.97662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58217361     iterations=    12 aa      3.02174        0.794923        -1.45031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47558518     iterations=    15 aa    -0.267576        -1.93397         2.16396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47915575     iterations=    24 aa      1.52963         2.64379         1.65906    
guidesymopt> BEST orientation guidesym value     -20.93682598     for aa    -0.6178699609         1.110853509         2.277010964     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1045521     RMS=    0.7949200160E-02
guidesymcheck> mean and sd:         0.4084187444        0.3016736155 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4172015713        0.2988678769 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64528 E=    -119.874898487147     steps=   94 RMS= 0.61573E-02 Markov E=    -120.104552058454     t=     3889.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64529 E=    -119.130365423802     steps=   74 RMS= 0.77139E-02 Markov E=    -120.104552058454     t=     3889.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64530 E=    -120.124914101593     steps=   79 RMS= 0.61270E-02 Markov E=    -120.104552058454     t=     3889.3
guidesymopt> initial guidesym value for identity orientation=    -20.30994813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81013389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14624357     iterations=    14 aa     0.206782        -1.54117        -1.37151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19695314     iterations=     8 aa     -2.70696        0.840491        0.321347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19302642     iterations=    13 aa    -0.497675        -1.24488         1.16973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63057385     iterations=    15 aa     -1.67784         2.78703       -0.166998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44416754     iterations=    14 aa      2.39091        0.587528       -0.672511    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71120550     iterations=     7 aa     0.264334        -1.18764         1.82495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19695314     iterations=    10 aa     0.172154       -0.324307       -0.243121    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23296635     iterations=     9 aa    -0.490019        0.494837        -2.44652    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01389466     iterations=    21 aa      1.75785        -2.04481         1.42521    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01389466     iterations=    11 aa    -0.788299E-01     1.08780         1.52281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33714337     iterations=     9 aa      2.44981         1.32551        0.452456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21935879     iterations=    15 aa      1.86983        -1.09417         1.61163    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01389466     iterations=    18 aa     -2.35453        0.587884        -1.11955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99984714     iterations=    21 aa      2.31072       -0.336298       -0.108621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14624357     iterations=    14 aa    -0.407112        -1.69212        -1.92711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81013389     iterations=    12 aa    -0.465869        -1.25286        -2.27295    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71120550     iterations=    10 aa      1.75147        -2.21514        -1.59402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81013389     iterations=    15 aa     -1.22286        -2.67194         1.61657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81013389     iterations=    29 aa     0.877565       -0.534879        0.180837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41991513     iterations=     9 aa     0.975362         1.68485         1.44994    
guidesymopt> BEST orientation guidesym value     -21.01389466     for aa     -2.354526088        0.5878838942        -1.119550050     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1249141     RMS=    0.6127005483E-02
guidesymcheck> mean and sd:         0.4173252790        0.2988531029 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4158700924        0.3061528095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64531 E=    -120.229027669101     steps=  154 RMS= 0.73380E-02 Markov E=    -120.124914101593     t=     3889.4
guidesymopt> initial guidesym value for identity orientation=    -20.23543281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65084955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35094033     iterations=     8 aa      2.36466        0.540607        0.915730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33564897     iterations=    18 aa    -0.377854E-01     1.67300        -1.99356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16125555     iterations=     8 aa     0.428955       -0.322460        0.872668    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27272074     iterations=     9 aa     -1.46368       -0.811162        -1.68804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13987758     iterations=    11 aa     0.800709E-01   -0.191086        0.516898E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43088342     iterations=     9 aa    -0.457936E-01     1.16843        0.765838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43088342     iterations=    16 aa     -2.18613       -0.457646        -1.17824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14664991     iterations=     9 aa    -0.869836        -1.15813         1.08394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88716326     iterations=    15 aa      1.03004         1.31174       -0.212523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32913275     iterations=     9 aa      2.39073       -0.640830E-02    -1.06828    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.65084955     iterations=    23 aa    -0.755628        -1.29769        -2.62785    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84671139     iterations=    13 aa      1.00286        0.220655        -1.03599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15056425     iterations=    22 aa      1.84171        0.541661       -0.433034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15056425     iterations=    16 aa     0.868714        -1.52368         2.43339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35094033     iterations=    12 aa    -0.737849        0.515515        0.117854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37363054     iterations=    17 aa      1.08903        0.520755         2.27892    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84671139     iterations=    11 aa     0.297011        0.969752        0.901032    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84671139     iterations=     4 aa     -1.76092        -1.26921       -0.180989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65084955     iterations=     9 aa     0.963625       -0.398862        0.365199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17907591     iterations=     9 aa     0.785368        -2.34684         1.97725    
guidesymopt> BEST orientation guidesym value     -20.84671139     for aa      1.002864692        0.2206552466        -1.035988789     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2290277     RMS=    0.7337958463E-02
guidesymcheck> mean and sd:         0.4342118048        0.3219093934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5315019315        1.5315019315       -3.3803178952
guidesymcheck> mean and sd:         0.4203768014        0.2924470148 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.3011347555        1.3710193600       -3.4504571164
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64532 E=    -119.894654737325     steps=  149 RMS= 0.77220E-02 Markov E=    -120.229027669101     t=     3889.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64533 E=    -120.546847055427     steps=  123 RMS= 0.70813E-02 Markov E=    -120.229027669101     t=     3889.6
guidesymopt> initial guidesym value for identity orientation=    -19.91384359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54870560    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54870560     iterations=     7 aa     -1.30300        -1.72737        0.175376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06026825     iterations=    13 aa     -1.22380        0.655356       -0.134932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99150968     iterations=     5 aa     -1.51028        0.608160         1.31131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09983868     iterations=    13 aa      3.22974        0.767252        0.202992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92344025     iterations=    13 aa    -0.194437E-01    0.968951E-02     1.12214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31866387     iterations=    11 aa     -1.25419         1.72230       -0.355243    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54870560     iterations=     7 aa      1.13000       -0.495714        -2.13618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99475947     iterations=    13 aa      1.46172        0.374444E-01    0.321510    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88937841     iterations=     9 aa     -1.36595         1.96809        -1.05999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06026825     iterations=    13 aa     -1.38066       -0.720761         1.45833    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54870560     iterations=    11 aa     0.300191        0.977338        0.915916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04808549     iterations=     8 aa     0.329959         1.66659       -0.293436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04808549     iterations=     7 aa     -1.92456        0.720430         1.70682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96888932     iterations=    13 aa     -1.40143       -0.350195        0.168557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96081615     iterations=    17 aa     0.549155       -0.959945        0.534030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99381415     iterations=     9 aa     -1.24386        0.709193        -2.75275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09983868     iterations=     9 aa     0.368946E-01    0.231616         1.18638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96081615     iterations=     8 aa     0.256528         2.06227       -0.427689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99381415     iterations=    11 aa     -1.19691        0.215506        -2.18722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16077040     iterations=    11 aa     -1.15912        0.973167E-01    -1.47522    
guidesymopt> BEST orientation guidesym value     -20.54870560     for aa      1.106165279       -0.1240919292        -1.608041432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5468471     RMS=    0.7081292565E-02
guidesymcheck> mean and sd:         0.4771087161        0.3913624454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0342483692        2.0342483692       -3.6904379700
guidesymcheck> mean and sd:         0.4685302993        0.3506013452 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64534 E=    -120.154042426683     steps=   72 RMS= 0.64783E-02 Markov E=    -120.546847055427     t=     3889.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64535 E=    -120.548761659194     steps=   55 RMS= 0.61158E-02 Markov E=    -120.546847055427     t=     3889.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64536 E=    -120.352866875920     steps=  115 RMS= 0.62549E-02 Markov E=    -120.548761659194     t=     3889.8
guidesymopt> initial guidesym value for identity orientation=    -19.96259036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40245813    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46382362     iterations=    20 aa      2.15179       -0.719061        0.715547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44134301     iterations=    14 aa     0.230564        -2.36932       -0.829459    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46382362     iterations=    18 aa     -1.21261       -0.571236         2.51596    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12974127     iterations=     7 aa      1.56356        -2.13426        -1.00869    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63551668     iterations=    16 aa    -0.256508        -2.23695        0.742127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90974634     iterations=     7 aa     -2.16577       -0.492889        -1.80057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44134301     iterations=    10 aa      2.36406        0.403086        0.872408    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45677123     iterations=     8 aa    -0.472483         1.89930       -0.350438    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40245813     iterations=    12 aa    -0.431715        -1.03891        -1.90205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07872402     iterations=     8 aa      1.34612       -0.153946E-01   -0.964988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37421374     iterations=     9 aa     0.955634       -0.204732        0.632800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78592432     iterations=    11 aa     -1.46358        0.485925         2.16517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08671886     iterations=     4 aa     -1.41327        0.862824        0.284074E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63551668     iterations=    14 aa    -0.495394        -2.16449        0.622461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13162469     iterations=     7 aa      1.10842        -1.22821        0.105693    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63551668     iterations=    10 aa    -0.711678         1.11803         2.39018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08571602     iterations=     9 aa     -1.10856        -2.74259        0.105589    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63551668     iterations=     6 aa    -0.320110         1.13472         1.89141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23011502     iterations=     8 aa      1.70718       -0.247404       -0.427491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77720038     iterations=     7 aa    -0.141523         2.09323        0.272398    
guidesymopt> BEST orientation guidesym value     -20.63551668     for aa    -0.3201097443         1.134715278         1.891411132     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3528669     RMS=    0.6254925355E-02
guidesymcheck> mean and sd:         0.4687904703        0.4011373025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7001794975        1.7001794975       -3.2683034357
guidesymcheck> mean and sd:         0.5067551012        0.5406160848 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      27        2.2110351013        3.2840335161       -3.7838917821
       3        3.4452065814        3.9485922359       -3.6028906103
guidesymcheck> suggest replacing atom        3 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64537 E=     -119.8766665456 steps=  112 RMS= 0.70294E-02                               t=     3889.9
guidesymcheck> suggest replacing atom       27 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64538 E=     -120.3511501345 steps=   42 RMS= 0.67002E-02                               t=     3889.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64539 E=    -119.984185426628     steps=  100 RMS= 0.65536E-02 Markov E=    -120.352866875920     t=     3890.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64540 E=    -119.902069649148     steps=  102 RMS= 0.76996E-02 Markov E=    -120.352866875920     t=     3890.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64541 E=    -120.349605428455     steps=   88 RMS= 0.62662E-02 Markov E=    -120.352866875920     t=     3890.1
guidesymopt> initial guidesym value for identity orientation=    -20.08630305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75670884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36286211     iterations=    11 aa     -1.28716         2.01759         1.22540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46152494     iterations=    14 aa     0.133065       -0.976373       -0.950391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11219366     iterations=    12 aa    -0.122293        -1.50577       -0.753239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45356826     iterations=     8 aa     -1.05213         1.62382        0.870496E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18920839     iterations=    10 aa      2.35623         1.77979       -0.506235E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05738091     iterations=     8 aa    -0.202585        -1.69229       -0.132846E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18228972     iterations=    12 aa     -1.12325        0.864561       -0.458405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23236845     iterations=    12 aa     -2.79521         1.26549       -0.255095    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75670884     iterations=    14 aa    -0.754124        -2.05612        0.462856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54389946     iterations=    12 aa     0.169951         1.16552        -1.48182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18920839     iterations=     9 aa    -0.214212       -0.255920E-02    -1.62366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18920839     iterations=    12 aa    -0.220627        0.224149E-01    -1.84911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57824751     iterations=    21 aa      1.85253        -1.33173        0.413380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01464243     iterations=    10 aa     0.284592        -1.27749        -2.45520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15312853     iterations=     9 aa    -0.792311        0.218626        -2.18731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46205231     iterations=    16 aa     0.353456        -1.27577         2.47622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41084384     iterations=    18 aa     0.409404       -0.901624        -1.07123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15312853     iterations=     8 aa    -0.428460       -0.500933       -0.222002E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18920839     iterations=     8 aa    -0.226365        0.165590        -2.90367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05738091     iterations=    17 aa     -1.33503        -1.23950        -1.04130    
guidesymopt> BEST orientation guidesym value     -20.75670884     for aa      1.100976793       -0.9853983244E-02    -1.501051468     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3496054     RMS=    0.6266227544E-02
guidesymcheck> mean and sd:         0.4743836609        0.4532507306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.7028718359        2.7028718359       -3.7928642004
guidesymcheck> mean and sd:         0.4722847578        0.4816582353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        3.3267961192        3.8856952259       -3.6038383716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64542 E=    -120.128135133505     steps=   75 RMS= 0.76421E-02 Markov E=    -120.349605428455     t=     3890.2
guidesymopt> initial guidesym value for identity orientation=    -20.31332084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57121790    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65502930     iterations=    14 aa     0.357115        0.907305        -2.16093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62796365     iterations=    14 aa      1.66454         2.05692        -1.27877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51719894     iterations=     9 aa     -1.50424         1.69432         1.55970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31809267     iterations=    14 aa    -0.773790        0.417650E-01    -1.81394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57070697     iterations=    10 aa     -1.70017        -2.12215         1.54479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38178899     iterations=    13 aa     -1.57351       -0.136344       -0.111434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40713505     iterations=    11 aa      1.36924        0.266592        -1.43418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55235955     iterations=    10 aa     -1.87464         1.18462        0.211886E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60517429     iterations=     8 aa      2.19214       -0.680976        -1.18709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52342759     iterations=    10 aa     0.655834        0.711020       -0.626752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41560130     iterations=    13 aa     0.108443        0.312489E-01   -0.457813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38178899     iterations=     8 aa     0.530716         1.78688         1.69416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60517429     iterations=    10 aa     -1.15980       -0.949617E-01    -1.12658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44856736     iterations=    12 aa    -0.193184        -1.08839         1.79975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60517429     iterations=    13 aa     -1.22670        0.339509        -1.73798    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10916590     iterations=    12 aa     0.324332        -1.57475        -2.35676    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83780116     iterations=     9 aa      1.15799       -0.727139        -2.45763    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41560130     iterations=    10 aa     -2.26308         2.12347       -0.165617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65502930     iterations=     9 aa    -0.695397        0.380761        0.555126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38178899     iterations=     9 aa      1.50778        0.423688        0.183197    
guidesymopt> BEST orientation guidesym value     -20.83780116     for aa      1.157985962       -0.7271387999        -2.457632523     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1281351     RMS=    0.7642067282E-02
guidesymcheck> mean and sd:         0.4839825479        0.3873741652 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9812761242        1.9812761242       -3.7474439272
guidesymcheck> mean and sd:         0.4778071350        0.4195872946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.8350014658        3.3811874952       -3.6147133567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64543 E=    -120.126799869193     steps=   74 RMS= 0.79303E-02 Markov E=    -120.128135133505     t=     3890.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64544 E=    -119.189543489462     steps=  210 RMS= 0.65735E-02 Markov E=    -120.126799869193     t=     3890.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64545 E=    -119.825608603605     steps=  103 RMS= 0.59713E-02 Markov E=    -120.126799869193     t=     3890.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64546 E=    -120.127437380528     steps=   73 RMS= 0.73786E-02 Markov E=    -120.126799869193     t=     3890.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64547 E=    -119.788531337804     steps=  121 RMS= 0.77770E-02 Markov E=    -120.127437380528     t=     3890.5
guidesymopt> initial guidesym value for identity orientation=    -20.22124462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02245793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29316226     iterations=     6 aa      1.02864       -0.163680       -0.134177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49341112     iterations=     9 aa      1.13409         1.64578         2.11923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60631592     iterations=     9 aa      1.86149         1.64073        -1.58652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78007376     iterations=    24 aa     -1.15933       -0.793801        -2.89240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20463288     iterations=    11 aa     0.752476        -1.00952         1.11666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60631592     iterations=     6 aa     -2.32382       -0.555146         1.48030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31007463     iterations=     8 aa    -0.257581        0.358679        -1.55986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62088779     iterations=     8 aa      1.69344       -0.334257       -0.116461E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84185763     iterations=    17 aa    -0.346673         2.22685         1.25007    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02245793     iterations=    13 aa      1.11905       -0.838749        -2.60494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44754438     iterations=    14 aa      1.85981         2.02908        0.161101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52633391     iterations=    14 aa    -0.156153       -0.285978       -0.275459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57588823     iterations=     6 aa      1.57349         1.39347        0.341420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71048733     iterations=     7 aa     -1.23910         1.23853        -1.37412    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88137966     iterations=    10 aa    -0.537824        0.897776       -0.451897    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24742378     iterations=     8 aa     0.750646        -1.58112        0.564912    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02245793     iterations=    10 aa     -1.66751        -1.38030       -0.151279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71513962     iterations=    16 aa    -0.666772E-01    0.882682        -1.36056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62088779     iterations=     9 aa    -0.248628        -2.29229        -1.96551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84185763     iterations=    10 aa      1.40108        -2.43020        -1.78657    
guidesymopt> BEST orientation guidesym value     -21.02245793     for aa     -2.230931807         1.374581777        -1.372308634     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7885313     RMS=    0.7776960086E-02
guidesymcheck> mean and sd:         0.4933552541        0.4577780399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.6945365682        2.6945365682       -3.6151429767
guidesymcheck> mean and sd:         0.4966355589        0.4470799183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.3779184409        2.5506266439       -3.6072882395
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64548 E=    -119.789347277837     steps=   59 RMS= 0.59314E-02 Markov E=    -119.788531337804     t=     3890.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64549 E=    -119.406657983288     steps=  136 RMS= 0.64856E-02 Markov E=    -119.789347277837     t=     3890.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64550 E=    -119.102612998795     steps=  121 RMS= 0.60315E-02 Markov E=    -119.789347277837     t=     3890.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64551 E=    -118.889754004577     steps=   99 RMS= 0.61198E-02 Markov E=    -119.789347277837     t=     3890.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64552 E=    -119.665230539575     steps=  100 RMS= 0.72816E-02 Markov E=    -119.789347277837     t=     3890.8
guidesymopt> initial guidesym value for identity orientation=    -20.16610733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93080738    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93080738     iterations=    16 aa    -0.281324        0.940354         1.80270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40678622     iterations=     8 aa    -0.257308       -0.326680        0.425546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60701287     iterations=    12 aa      1.91399        0.895828       -0.362538    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36954877     iterations=    10 aa     -1.13036        0.892863       -0.741296    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60701287     iterations=    23 aa     -1.13968        0.874670        -2.44384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15312385     iterations=     9 aa    -0.318177E-01    -1.11463         2.52299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01424158     iterations=    23 aa     0.300018        0.319700       -0.673583    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93080738     iterations=    22 aa      1.00075        -2.35606         1.01097    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53965014     iterations=    10 aa    -0.988295        0.166584E-01     2.01605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40224349     iterations=     7 aa      1.22242        -1.33255        -1.34320    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93080738     iterations=    29 aa     0.967322       -0.269105E-01    -1.72037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60701287     iterations=    12 aa     -1.18760        0.506874        -2.02968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47430733     iterations=    13 aa      1.48532         1.85095        0.133557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74006283     iterations=    28 aa     -1.14171        -2.89802         1.45982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55269654     iterations=     7 aa     0.876276         1.86264        -1.05052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42102554     iterations=     7 aa      1.12018        -1.03678         1.11938    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42102554     iterations=    14 aa     0.310684        -1.39353        0.136129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60701287     iterations=     9 aa    -0.921950       -0.517938       -0.411155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40224349     iterations=    11 aa     0.985847         1.53470         1.39157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74006283     iterations=     9 aa     0.374945       -0.875979       -0.834838    
guidesymopt> BEST orientation guidesym value     -20.93080738     for aa     0.7280172739        0.4542655571       -0.6320548855     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6652305     RMS=    0.7281580141E-02
guidesymcheck> mean and sd:         0.4573536669        0.3676737836 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4470834779        0.4344111925 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        2.9721544046        3.4849450211       -3.4967939309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64553 E=    -119.929096537331     steps=  145 RMS= 0.79507E-02 Markov E=    -119.665230539575     t=     3890.9
guidesymopt> initial guidesym value for identity orientation=    -20.02003169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60565417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96858829     iterations=     8 aa    -0.546467        -1.16649       -0.425653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43110195     iterations=    12 aa      2.45945        0.200748       -0.686176    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97887115     iterations=     9 aa     -1.67795       -0.898153E-01   -0.143569E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08440971     iterations=    12 aa     -1.76465        0.966867        0.608722    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60565417     iterations=    12 aa     0.956568        0.446522E-01    -1.40008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27516176     iterations=     8 aa    -0.687525         1.47874        0.279821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29867675     iterations=    10 aa      2.40210        0.947048         1.15817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87235918     iterations=    10 aa      1.06683        0.241512        0.807502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13383583     iterations=    18 aa     -2.28703       -0.268679        -2.01792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43110195     iterations=    15 aa      1.73921        -2.51286        -1.24524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87649894     iterations=    16 aa     0.298989E-01    0.270707        -1.10874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25400101     iterations=     9 aa      1.82613       -0.750114        0.514031    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60565417     iterations=    19 aa      1.00379        -2.37831         1.11150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96858172     iterations=    16 aa     0.634887E-01     2.17433         2.24846    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60565417     iterations=    21 aa    -0.451664         1.00864         2.19754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27516176     iterations=    17 aa     -1.38453         1.03247         1.02601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40353083     iterations=    13 aa     0.379804       -0.827950       -0.613972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27516176     iterations=     7 aa     -1.87340       -0.783452        -2.11883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43110195     iterations=    16 aa      2.31601        -1.55062        -1.14417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02977671     iterations=    13 aa    -0.473786       -0.471679E-01    -1.10864    
guidesymopt> BEST orientation guidesym value     -20.60565417     for aa     0.9745075993       -0.2170930646E-01    -1.526610467     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9290965     RMS=    0.7950679779E-02
guidesymcheck> mean and sd:         0.4964376937        0.4277145919 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        2.0013700107        2.0013700107       -3.4733150218
      25        2.0699259207        2.0699259207       -3.2482524935
guidesymcheck> suggest replacing atom       25 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64554 E=     -119.7119526035 steps=   79 RMS= 0.72595E-02                               t=     3891.0
guidesymcheck> suggest replacing atom       27 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64555 E=     -120.2983498268 steps=  136 RMS= 0.72406E-02                               t=     3891.1
guidesymcheck> mean and sd:         0.4634119316        0.3335419168 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.9290965     to     -120.2983498    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64556 E=    -119.074006014786     steps=   96 RMS= 0.78759E-02 Markov E=    -120.298349826759     t=     3891.2
guidesymopt> initial guidesym value for identity orientation=    -20.18044189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02384878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.02384878     iterations=    13 aa     -2.42512        0.886767        -1.04963    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02384878     iterations=    14 aa     -2.28402       -0.581106       -0.533835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02822524     iterations=    10 aa      2.38524        -1.26352       -0.278668    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44562366     iterations=    10 aa     0.629236        -1.44603        0.324872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76079830     iterations=    10 aa     -1.40001        -1.80764       -0.103998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57888204     iterations=    19 aa     0.568881         2.05652        0.704286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32064935     iterations=     9 aa      1.47344        -2.71924        0.233338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61232184     iterations=    11 aa     -2.08690        0.823150        0.491752    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31847228     iterations=    12 aa     0.747467        -1.98633        -1.42125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07567834     iterations=     9 aa    -0.107730       -0.688822        -1.18341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13304449     iterations=     7 aa    -0.127464       -0.402556        -1.87279    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02384878     iterations=    11 aa     -2.16374       -0.864629       -0.404866    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44562366     iterations=    13 aa     -1.28207        -1.26215        -1.51530    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.02384878     iterations=    13 aa    -0.963792        0.903560         2.93278    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28553448     iterations=     5 aa     0.467961        -1.14112        -1.69204    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61232184     iterations=    13 aa      1.09030        0.203905         1.83697    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02822524     iterations=     6 aa    -0.424962        0.250175       -0.953812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35823946     iterations=     9 aa      2.47255         1.05360        0.802299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32064935     iterations=    10 aa    -0.130202E-02    0.174805         1.63971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38659918     iterations=    11 aa     -1.87953       -0.367837       -0.272839    
guidesymopt> BEST orientation guidesym value     -21.02384878     for aa     -2.284022051       -0.5811055842       -0.5338354642     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2983498     RMS=    0.7875880743E-02
guidesymcheck> mean and sd:         0.4170327986        0.3066756108 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4243479864        0.3167162710 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64557 E=    -120.299222039145     steps=   68 RMS= 0.65940E-02 Markov E=    -120.298349826759     t=     3891.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64558 E=    -119.238639057430     steps=   86 RMS= 0.60151E-02 Markov E=    -120.299222039145     t=     3891.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64559 E=    -118.499800411975     steps=  105 RMS= 0.75200E-02 Markov E=    -120.299222039145     t=     3891.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64560 E=    -119.876433864068     steps=  182 RMS= 0.78886E-02 Markov E=    -120.299222039145     t=     3891.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64561 E=    -120.299051864058     steps=   68 RMS= 0.79872E-02 Markov E=    -120.299222039145     t=     3891.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64562 E=    -118.774216562602     steps=  102 RMS= 0.63283E-02 Markov E=    -120.299051864058     t=     3891.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64563 E=    -119.018933055890     steps=  155 RMS= 0.75555E-02 Markov E=    -120.299051864058     t=     3891.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64564 E=    -119.577238575402     steps=   71 RMS= 0.62212E-02 Markov E=    -120.299051864058     t=     3891.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64565 E=    -119.974103442801     steps=  118 RMS= 0.73169E-02 Markov E=    -120.299051864058     t=     3891.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64566 E=    -119.477590445673     steps=   95 RMS= 0.59062E-02 Markov E=    -120.299051864058     t=     3891.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64567 E=    -119.611949455572     steps=   56 RMS= 0.75767E-02 Markov E=    -120.299051864058     t=     3891.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64568 E=    -120.297529158370     steps=   55 RMS= 0.68674E-02 Markov E=    -120.299051864058     t=     3891.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64569 E=    -119.664309739448     steps=   91 RMS= 0.67858E-02 Markov E=    -120.297529158370     t=     3891.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64570 E=    -119.090686143193     steps=  104 RMS= 0.75252E-02 Markov E=    -120.297529158370     t=     3892.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64571 E=    -119.602073569056     steps=  117 RMS= 0.52252E-02 Markov E=    -120.297529158370     t=     3892.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64572 E=    -119.745554220296     steps=   81 RMS= 0.53182E-02 Markov E=    -120.297529158370     t=     3892.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64573 E=    -120.299788985691     steps=   71 RMS= 0.51294E-02 Markov E=    -120.297529158370     t=     3892.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64574 E=    -120.298180368270     steps=   56 RMS= 0.72274E-02 Markov E=    -120.299788985691     t=     3892.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64575 E=    -120.239348474259     steps=   98 RMS= 0.64208E-02 Markov E=    -120.298180368270     t=     3892.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64576 E=    -119.729435036392     steps=   81 RMS= 0.78190E-02 Markov E=    -120.298180368270     t=     3892.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64577 E=    -119.156525318923     steps=   85 RMS= 0.58477E-02 Markov E=    -120.298180368270     t=     3892.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64578 E=    -119.511239517520     steps=  138 RMS= 0.78321E-02 Markov E=    -120.298180368270     t=     3892.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64579 E=    -118.643285034848     steps=  126 RMS= 0.66511E-02 Markov E=    -120.298180368270     t=     3892.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64580 E=    -120.298862724359     steps=   54 RMS= 0.63864E-02 Markov E=    -120.298180368270     t=     3892.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64581 E=    -120.286714253088     steps=  132 RMS= 0.74551E-02 Markov E=    -120.298862724359     t=     3892.6
guidesymopt> initial guidesym value for identity orientation=    -20.20904203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31702794    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82830467     iterations=     9 aa      2.31780       -0.317491         1.01485    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03492929     iterations=     9 aa     -2.22905        0.543508        0.663961    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40577472     iterations=    10 aa    -0.839676         1.26224        0.955167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82993615     iterations=    10 aa    -0.805822       -0.131710        -1.09228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82993615     iterations=    26 aa    -0.863564        0.862267E-01    -1.58318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09551780     iterations=     8 aa      1.49738        -1.31666        -2.05025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82993615     iterations=    14 aa    -0.366018       -0.699222        0.664233    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.03492929     iterations=     9 aa    -0.943651       -0.968008        -2.67819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87232653     iterations=    12 aa     -1.71859        -1.63772        0.777470E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30876865     iterations=    16 aa    -0.148252       -0.272614        0.412196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82993615     iterations=    11 aa     0.351244       -0.918410         2.24700    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82830467     iterations=    11 aa      2.44790        0.242325         1.22788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62964214     iterations=     8 aa     -2.59131        0.159544        -1.02948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82993615     iterations=    13 aa    -0.443785       -0.641804        0.431552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87232653     iterations=    17 aa     -2.31573       -0.656701       -0.382845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00953334     iterations=    11 aa     0.202969        -2.07143        0.121984    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03492929     iterations=    10 aa      1.08812        0.190557         1.87675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87232653     iterations=    19 aa     0.582992        0.501677        0.575558E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58227542     iterations=    10 aa    -0.676574         1.66466        -1.62695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21728192     iterations=    14 aa    -0.590368        0.931210        -1.38483    
guidesymopt> BEST orientation guidesym value     -21.03492929     for aa      1.088119207        0.1905574280         1.876746047     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2867143     RMS=    0.7455112066E-02
guidesymcheck> mean and sd:         0.4631193099        0.3322119838 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5563256591        1.5563256591       -3.4099565131
guidesymcheck> mean and sd:         0.4408472412        0.3060816289 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64582 E=    -119.474073230272     steps=  109 RMS= 0.67099E-02 Markov E=    -120.286714253088     t=     3892.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64583 E=    -120.008931219104     steps=  105 RMS= 0.62972E-02 Markov E=    -120.286714253088     t=     3892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64584 E=    -120.009313680008     steps=   82 RMS= 0.75369E-02 Markov E=    -120.286714253088     t=     3892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64585 E=    -119.760587952656     steps=   57 RMS= 0.50223E-02 Markov E=    -120.286714253088     t=     3892.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64586 E=    -119.152231666698     steps=  123 RMS= 0.68535E-02 Markov E=    -120.286714253088     t=     3892.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64587 E=    -118.488697416185     steps=  143 RMS= 0.58130E-02 Markov E=    -120.286714253088     t=     3893.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64588 E=    -120.075764727578     steps=  126 RMS= 0.77205E-02 Markov E=    -120.286714253088     t=     3893.1
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.18525719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47366492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65260438     iterations=    19 aa      1.46480        -2.20134         1.24024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65260438     iterations=    14 aa     -2.43872        0.546254        -1.05874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47412929     iterations=    11 aa      1.26948        -1.29922         1.09945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46508977     iterations=    11 aa      2.14780        0.206206       -0.752366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53945641     iterations=    10 aa     -2.18345        0.447014       -0.977314    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81163025     iterations=    16 aa    -0.337737        -1.09803        -1.62770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12695446     iterations=     8 aa     -1.84212        -2.21978        0.812168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65260438     iterations=     8 aa    -0.611654         1.00836         2.32587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97111779     iterations=    16 aa     -2.34298        -1.31645        0.166441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64083059     iterations=    12 aa     0.632331        -2.56690         1.02991    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81163025     iterations=     9 aa      1.26393        0.673452         2.57286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47412929     iterations=    14 aa      1.18640         1.09367        -1.36447    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64083059     iterations=    13 aa     0.772567        0.255246       -0.609268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47366492     iterations=    17 aa     0.105908E-01     1.00535        -1.32961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74943451     iterations=    13 aa     -2.24091        0.283006        0.754472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47412929     iterations=    14 aa    -0.152834         1.44781        0.129390    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53945641     iterations=    11 aa     0.143768         1.18655         1.47360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47366492     iterations=    11 aa      1.00809        -1.98789       -0.265253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53945641     iterations=    18 aa     -1.98638         1.44106        -1.38901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61896660     iterations=    13 aa    -0.444498         2.50510        0.954564    
guidesymopt> BEST orientation guidesym value     -20.81163025     for aa      1.263925855        0.6734521468         2.572860643     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0757647     RMS=    0.7720509805E-02
guidesymcheck> mean and sd:         0.4638825577        0.3594191723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8360295514        1.8360295514       -3.8067969006
guidesymcheck> mean and sd:         0.4346952559        0.3058200486 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64589 E=    -119.017958916939     steps=  187 RMS= 0.59847E-02 Markov E=    -120.075764727578     t=     3893.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64590 E=    -120.360658454814     steps=  135 RMS= 0.66967E-02 Markov E=    -120.075764727578     t=     3893.3
guidesymopt> initial guidesym value for identity orientation=    -20.00366844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38652120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35305237     iterations=     7 aa     -2.80967        -1.34885       -0.230358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15731582     iterations=     9 aa    -0.157915       -0.215636       -0.206408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89815814     iterations=     9 aa      1.68013       -0.737322       -0.984181    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50868509     iterations=    10 aa    -0.500605        0.853986       -0.241416E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23585802     iterations=     9 aa      1.74974         1.36779         1.89125    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.69149627     iterations=    10 aa    -0.587712        -1.09225        -2.33324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35305237     iterations=     8 aa    -0.214762       -0.568945E-01     2.97841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14913418     iterations=    16 aa     -1.38483         1.88016        0.881498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38742824     iterations=    14 aa     0.929270        -1.47868        0.770284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26595173     iterations=    12 aa      1.53250        0.627554         2.32454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26335571     iterations=     6 aa     0.272102         1.64297       -0.435094    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68753463     iterations=    16 aa     -2.21769        -1.77091         1.48263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50868509     iterations=     8 aa     0.399297E-01    -2.21458       -0.599558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15731582     iterations=     9 aa    -0.901621         2.80773        0.294415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98581223     iterations=     8 aa     0.620112       -0.794454        -1.77923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52485585     iterations=     9 aa      2.11238        -1.29154        -1.37051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50868509     iterations=    21 aa     -1.79142        -1.84383        -1.34219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68753463     iterations=    32 aa    -0.397116        -1.04887        -1.76793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35305237     iterations=    13 aa     -1.05628        -2.83357       -0.143752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68753463     iterations=     9 aa     0.728805       -0.644858        0.437662    
guidesymopt> BEST orientation guidesym value     -20.69149627     for aa    -0.5877117793        -1.092246541        -2.333243146     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3606585     RMS=    0.6696668667E-02
guidesymcheck> mean and sd:         0.4579807910        0.2872632844 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4877105450        0.3465023432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7846931883        2.5439240873       -3.6919567586
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64591 E=    -120.145433461160     steps=  100 RMS= 0.60321E-02 Markov E=    -120.360658454814     t=     3893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64592 E=    -120.106691945257     steps=  130 RMS= 0.78715E-02 Markov E=    -120.360658454814     t=     3893.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64593 E=    -119.871289456888     steps=  159 RMS= 0.78191E-02 Markov E=    -120.360658454814     t=     3893.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64594 E=    -119.912744180669     steps=   96 RMS= 0.58049E-02 Markov E=    -120.360658454814     t=     3893.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64595 E=    -119.579873793289     steps=  157 RMS= 0.79713E-02 Markov E=    -120.360658454814     t=     3893.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64596 E=    -120.437061689040     steps=   77 RMS= 0.77797E-02 Markov E=    -120.360658454814     t=     3893.7
guidesymopt> initial guidesym value for identity orientation=    -19.96006099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54036650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98708664     iterations=    12 aa     0.273389        -2.06899         2.28028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10908585     iterations=    12 aa     -1.00088       -0.356798         1.19727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29634527     iterations=    10 aa     0.319849         1.19740        0.654265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46176233     iterations=     8 aa     0.456044        -2.37957         1.09446    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58483986     iterations=    17 aa    -0.685315         2.51280         1.07364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52377557     iterations=    12 aa    -0.144120E-01    -1.02459        -1.44080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15713033     iterations=    10 aa    -0.909703E-01    -1.23365        0.238948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30534963     iterations=     7 aa     0.123654        0.112150       -0.621893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54036650     iterations=    13 aa    -0.936064        0.406462         1.14926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20538834     iterations=     7 aa    -0.303555        -2.35230        -1.82070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52473124     iterations=    11 aa    -0.497311         2.19452       -0.459954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30534963     iterations=     7 aa     -1.90141        -2.29381       -0.414039E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37077318     iterations=    13 aa      2.37767        0.623564E-01     2.28627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08845000     iterations=     9 aa     -2.04915         1.77091       -0.609212E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30534963     iterations=     8 aa     0.283954E-01    0.165272        0.703070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13242836     iterations=     8 aa    -0.994991       -0.841187       -0.661781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03475464     iterations=     8 aa    -0.333228        0.132718        -2.79286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08845000     iterations=     8 aa     0.423894        0.463100         2.81761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30534963     iterations=    20 aa     0.136923        0.993761E-01   -0.839035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30534963     iterations=    18 aa      1.20720         3.07534       -0.402153E-01
guidesymopt> BEST orientation guidesym value     -20.58483986     for aa    -0.6853152199         2.512800602         1.073642377     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4370617     RMS=    0.7779661014E-02
guidesymcheck> mean and sd:         0.5175927369        0.4267550939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.3258664676        2.3258664676       -3.3682280954
guidesymcheck> mean and sd:         0.5063047060        0.4168485374 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.9138526724        3.3637331762       -3.4535535825
      35        1.9350119211        2.7152322311       -3.2121725435
guidesymcheck> suggest replacing atom       35 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64597 E=     -119.6552102338 steps=   95 RMS= 0.63465E-02                               t=     3893.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64598 E=     -120.0932910372 steps=   69 RMS= 0.51371E-02                               t=     3893.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64599 E=    -119.491247601319     steps=   82 RMS= 0.61390E-02 Markov E=    -120.437061689040     t=     3893.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64600 E=    -118.993179657515     steps=   85 RMS= 0.63684E-02 Markov E=    -120.437061689040     t=     3893.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64601 E=    -120.412142632393     steps=   61 RMS= 0.75226E-02 Markov E=    -120.437061689040     t=     3894.0
guidesymopt> initial guidesym value for identity orientation=    -19.99813170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54910485    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63836161     iterations=     8 aa      1.75067         1.19089       -0.174585    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43687379     iterations=    16 aa     0.244415        -2.36607         1.02671    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26853327     iterations=     8 aa     0.685960       -0.310114        0.536292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43687379     iterations=    18 aa      1.38756        -2.25053         1.38144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43142504     iterations=    11 aa     0.867787       -0.249308E-01    0.816817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40263090     iterations=    15 aa     0.667422         1.42172       -0.559561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53353588     iterations=    10 aa    -0.226782        -1.01560        -1.51768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40263090     iterations=    14 aa     -2.17462        0.200795         2.24391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03920913     iterations=    14 aa    -0.555342         2.89115        0.270872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56630754     iterations=    11 aa    -0.482289        0.979203       -0.538389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43687379     iterations=     8 aa     -2.30009        0.995651E-01   -0.845802    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15072735     iterations=     7 aa      1.42244        -2.03516        0.124405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09572697     iterations=    11 aa      2.13074        0.587414        -1.97079    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15502693     iterations=     8 aa     -2.24765        0.897407         1.68462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43687379     iterations=    18 aa     -1.94185       -0.992515       -0.285889    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40263090     iterations=    10 aa    -0.100786         1.54516        0.237694    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15072735     iterations=    10 aa    -0.473102        0.479450        0.606166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20423769     iterations=     8 aa      1.37133        -1.32367       -0.710256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47318484     iterations=     8 aa     -1.05747       -0.632241         2.48557    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04877072     iterations=     7 aa     0.379481        0.189946         2.91199    
guidesymopt> BEST orientation guidesym value     -20.63836161     for aa      1.750670502         1.190886915       -0.1745845342     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4121426     RMS=    0.7522563507E-02
guidesymcheck> mean and sd:         0.5014406579        0.3902614106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.0352781910        2.0352781910       -3.3475590961
guidesymcheck> mean and sd:         0.5117336874        0.3983257421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.7564757418        2.5625707132       -3.2588245918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64602 E=    -119.341860752164     steps=  104 RMS= 0.79644E-02 Markov E=    -120.412142632393     t=     3894.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64603 E=    -119.829648490767     steps=   58 RMS= 0.58511E-02 Markov E=    -120.412142632393     t=     3894.1
guidesymopt> initial guidesym value for identity orientation=    -20.07645712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53356402    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53356402     iterations=    22 aa      1.01141        0.897175        -2.48432    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77523835     iterations=    16 aa     -1.51801         2.17116         1.41471    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53356402     iterations=    11 aa     0.990427        -1.91872       -0.823156E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05035180     iterations=     8 aa      1.23720         1.20390         2.46121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54047274     iterations=    19 aa    -0.966440        0.543525        0.569732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39742498     iterations=     9 aa      1.15774        0.124688         1.99143    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77523835     iterations=    15 aa     -1.13164        0.396803        -1.97333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54047274     iterations=    13 aa    -0.869834        0.668287        0.313769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12672229     iterations=    18 aa     -1.52352       -0.258641        0.328733    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53356402     iterations=    13 aa     -1.26647       -0.591655         2.59381    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77523835     iterations=    10 aa      1.39628         1.64071        0.127123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53356402     iterations=    14 aa     0.731874        0.992330        -2.13131    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12672229     iterations=    10 aa    -0.178790         2.37403         2.28487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34873454     iterations=     9 aa     -1.45624        -2.55986         1.42543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54047274     iterations=    11 aa     0.400418         1.23684        -1.86071    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77523835     iterations=    14 aa     -1.13120        0.462347        -2.06113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91902974     iterations=     9 aa     0.699950E-02   -0.287013         1.30171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90478169     iterations=     9 aa    -0.198406        0.635600         1.35137    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77523835     iterations=    10 aa    -0.994505       -0.263707       -0.908798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39742498     iterations=    15 aa     -1.86579         1.20566        0.466187    
guidesymopt> BEST orientation guidesym value     -20.77523835     for aa    -0.9945048766       -0.2637067586       -0.9087982431     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8296485     RMS=    0.5851083995E-02
guidesymcheck> mean and sd:         0.4626355148        0.3359441189 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4754973824        0.3770778419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.9802154579        2.3841325188       -3.4218547416
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64604 E=    -119.817785401216     steps=  175 RMS= 0.65335E-02 Markov E=    -119.829648490767     t=     3894.2
guidesymopt> initial guidesym value for identity orientation=    -19.82258893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46750081    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59392223     iterations=    11 aa      1.70377       -0.148820E-01    -1.14137    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56393841     iterations=    10 aa     0.385813       -0.891744       -0.972335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26302462     iterations=    21 aa      1.87676        -1.14414        0.485786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76299448     iterations=    10 aa     0.930389E-01    -2.03403         1.55676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20718429     iterations=     9 aa    -0.829627         1.01306         2.50953    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56393841     iterations=    19 aa     -1.02681         2.01296       -0.506062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76299448     iterations=    14 aa    -0.337767         1.74872         1.99187    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46750081     iterations=     9 aa     -1.28147         2.26376         1.30579    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26302462     iterations=    13 aa     0.299083         1.06969        -1.58440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20718429     iterations=    11 aa      1.07542       -0.256040E-01    -1.62027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78366085     iterations=     9 aa      1.00626        0.508306        0.450243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70303678     iterations=     5 aa     -1.21221       -0.946011       -0.516799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19370447     iterations=    10 aa      2.33087       -0.115842         2.23601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46750081     iterations=    16 aa     -1.85434         2.04816         1.43175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95569466     iterations=     9 aa     -1.14171        -1.57781       -0.685480E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26302462     iterations=    13 aa     -1.42944        -2.05781        -1.25541    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.56393841     iterations=    24 aa     -1.29169         1.82293       -0.350395    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.56393841     iterations=    19 aa     -2.05637        -1.61152         1.26348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46750081     iterations=    10 aa      1.07437         1.92486        0.330763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26302462     iterations=    19 aa    -0.979606        0.364327         1.12595    
guidesymopt> BEST orientation guidesym value     -20.56393841     for aa     -1.291689354         1.822931751       -0.3503954961     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8177854     RMS=    0.6533501162E-02
guidesymcheck> mean and sd:         0.4197815741        0.3413596578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7017345176        1.7017345176       -3.5096695059
guidesymcheck> mean and sd:         0.4502893769        0.3912072996 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.7181319743        2.8618972145       -3.3958185951
      29        1.7739385295        3.4756730471       -3.5096695059
guidesymcheck> suggest replacing atom       29 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64605 E=     -119.3877765451 steps=  190 RMS= 0.71747E-02                               t=     3894.4
guidesymcheck> suggest replacing atom        7 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64606 E=     -119.2230723356 steps=  125 RMS= 0.44293E-02                               t=     3894.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64607 E=    -117.648985459048     steps=   84 RMS= 0.65613E-02 Markov E=    -119.817785401216     t=     3894.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64608 E=    -119.760960473377     steps=  152 RMS= 0.62860E-02 Markov E=    -119.817785401216     t=     3894.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64609 E=    -119.381464840275     steps=  103 RMS= 0.63025E-02 Markov E=    -119.817785401216     t=     3894.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64610 E=    -118.980862265390     steps=  112 RMS= 0.58025E-02 Markov E=    -119.817785401216     t=     3894.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64611 E=    -119.588419332326     steps=  100 RMS= 0.73711E-02 Markov E=    -119.817785401216     t=     3894.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64612 E=    -118.910718299607     steps=  103 RMS= 0.68566E-02 Markov E=    -119.817785401216     t=     3894.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64613 E=    -120.040092027130     steps=  115 RMS= 0.47887E-02 Markov E=    -119.817785401216     t=     3894.9
guidesymopt> initial guidesym value for identity orientation=    -19.70701996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19215291    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38363789     iterations=    10 aa     -2.89856         1.27381         1.49865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03366571     iterations=    14 aa     0.194213         1.37596         1.16989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84996385     iterations=     7 aa     0.442013         2.28001         1.52970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85056067     iterations=    14 aa     0.201154E-01    0.268050         1.76654    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45549579     iterations=     9 aa     0.374003         1.23513        -1.93490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38363789     iterations=    12 aa    -0.833515       -0.474170       -0.435745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73952140     iterations=    12 aa      2.76738       -0.677943        0.608929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24012015     iterations=    12 aa     0.403870        0.800561        0.762959E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62848890     iterations=     9 aa      1.13898         2.44501        -1.31053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87182726     iterations=    16 aa    -0.278554        -2.19453         1.21255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87407127     iterations=    15 aa     0.247118        0.240970        -3.08612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05743005     iterations=    12 aa    -0.954456        -1.38466        -1.00617    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62848890     iterations=    13 aa     0.576214       -0.727830       -0.562600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38363789     iterations=     8 aa    -0.827805         2.36480         1.17923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45549579     iterations=    16 aa     0.130078         1.20813        -1.61444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87182726     iterations=    19 aa     -1.72662       -0.964444        0.633392E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90276694     iterations=    14 aa      1.55140         1.76264         1.38275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82777174     iterations=    10 aa    -0.208577         2.11190        0.555788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45549579     iterations=    17 aa      1.91552         1.88162         1.58889    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62848890     iterations=    15 aa     0.542830       -0.758828       -0.652813    
guidesymopt> BEST orientation guidesym value     -20.62848890     for aa     0.5762136963       -0.7278299762       -0.5625996870     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0400920     RMS=    0.4788742645E-02
guidesymcheck> mean and sd:         0.4477131511        0.3471515089 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4258542122        0.3227237972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6025815223        2.1691630714       -3.2702563862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64614 E=    -119.202328694333     steps=  160 RMS= 0.67253E-02 Markov E=    -120.040092027130     t=     3895.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64615 E=    -119.315844875653     steps=  177 RMS= 0.68629E-02 Markov E=    -120.040092027130     t=     3895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64616 E=    -118.837794194321     steps=   84 RMS= 0.73321E-02 Markov E=    -120.040092027130     t=     3895.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64617 E=    -119.389169713546     steps=   95 RMS= 0.58518E-02 Markov E=    -120.040092027130     t=     3895.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64618 E=    -119.680208641527     steps=  143 RMS= 0.58366E-02 Markov E=    -120.040092027130     t=     3895.3
guidesymopt> initial guidesym value for identity orientation=    -20.05351419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59471777    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64007185     iterations=     8 aa    -0.992079       -0.234376       -0.880286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06529768     iterations=    22 aa      1.30494         1.41845       -0.582779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30728141     iterations=    16 aa      1.38640        -1.76629       -0.235261    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64007185     iterations=    24 aa      1.90815         1.03144       -0.250179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91374879     iterations=    12 aa    -0.357310        -1.78733         1.82194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21733121     iterations=     9 aa     -1.14596        -1.24171        -1.49111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86099780     iterations=    13 aa     -1.94486       -0.614779        0.321329    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86099780     iterations=    13 aa    -0.899377         2.23183        -1.42131    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76824780     iterations=     7 aa     0.946977        0.924098         2.57866    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76824780     iterations=     8 aa     0.620917       -0.713902       -0.358573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10868821     iterations=    11 aa     0.547099       -0.914384         1.82649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86099780     iterations=    11 aa      1.11682       -0.713385E-01   -0.205624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45407243     iterations=    17 aa     -2.33466       -0.175282       -0.886230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59471777     iterations=    16 aa      1.95401       -0.882500        0.639062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45407243     iterations=     8 aa     -2.29411         1.40883        -1.38305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19808398     iterations=    14 aa     0.879733       -0.589335         2.65565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99290353     iterations=    12 aa     -1.24283       -0.821659         1.28269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25373232     iterations=    10 aa      1.47182        0.295439         1.61387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11871547     iterations=     6 aa     -2.67163        0.196265        0.559857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30728141     iterations=    24 aa      2.13809       -0.741506        0.382905    
guidesymopt> BEST orientation guidesym value     -20.76824780     for aa     0.6209165455       -0.7139023905       -0.3585731220     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6802086     RMS=    0.5836631578E-02
guidesymcheck> mean and sd:         0.4633747258        0.3671745403 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4433127491        0.3551629539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8787877406        2.9909026158       -3.8008500636
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64619 E=    -119.723189335828     steps=  114 RMS= 0.74476E-02 Markov E=    -119.680208641527     t=     3895.4
guidesymopt> initial guidesym value for identity orientation=    -20.06881873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68118135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10430139     iterations=     8 aa      2.50446       -0.766077       -0.773595    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78674083     iterations=    13 aa    -0.851773         2.09564       -0.572673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56344330     iterations=     8 aa     -2.39548        -1.03670         1.34146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42619333     iterations=    11 aa    -0.462039         1.19867         2.38462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10430139     iterations=    23 aa     -2.94032         1.46128         1.07347    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13762944     iterations=    10 aa      1.22399        -1.12964         1.42124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88687817     iterations=     9 aa     -1.98949       -0.217872        0.120283    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42893967     iterations=    15 aa      2.07864       -0.147229        0.851006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86704763     iterations=     9 aa     -1.03989        0.969838       -0.578624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51954815     iterations=    13 aa    -0.936418       -0.468747       -0.501287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89104287     iterations=     9 aa     -2.71715        -1.11072        -1.07977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42361427     iterations=    15 aa     0.609026         1.35475        -1.86042    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78674083     iterations=    16 aa     0.989124        0.779286         2.40523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24066906     iterations=    14 aa      2.04822        0.783759        -1.94881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33348669     iterations=    12 aa     -2.00999       -0.274690E-01    0.998733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30884599     iterations=    10 aa     0.908630        0.383734       -0.832416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18776832     iterations=    10 aa    -0.623616        -1.22369       -0.950075    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78674083     iterations=    13 aa      1.04126        0.423458         1.91722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51954815     iterations=    13 aa     -1.11640       -0.446573E-01    -1.26468    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78674083     iterations=    16 aa     -2.02985        -1.69041         1.31309    
guidesymopt> BEST orientation guidesym value     -20.78674083     for aa    -0.8517733540         2.095639440       -0.5726733269     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7231893     RMS=    0.7447618610E-02
guidesymcheck> mean and sd:         0.4505813307        0.3353196511 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5375346842        1.5375346842       -3.4116028766
guidesymcheck> mean and sd:         0.4822332966        0.3852824423 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64620 E=    -119.798982498854     steps=   93 RMS= 0.43859E-02 Markov E=    -119.723189335828     t=     3895.4
guidesymopt> initial guidesym value for identity orientation=    -20.27862945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76057959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27432778     iterations=    11 aa    -0.690250        -1.05247        0.828865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34819406     iterations=    10 aa      1.26288         1.69946         1.12003    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76057959     iterations=    14 aa     0.401387        -2.33445        0.950083    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01385457     iterations=    13 aa      1.04854        0.285341         1.80700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27432778     iterations=    12 aa      1.43283         1.30294        0.299540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18528196     iterations=     6 aa     -1.20139        0.771258       -0.656256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32521879     iterations=    11 aa      2.05684        -1.33452        -1.65321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48008481     iterations=     8 aa     0.640926       -0.863887         2.06123    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01385457     iterations=    20 aa     -1.95726         1.05527        0.249066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92519692     iterations=    11 aa      1.71942         2.04275        0.498431    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01385457     iterations=    10 aa     0.925513       -0.254059        0.836100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21637592     iterations=    14 aa    -0.406656        -1.06635        0.147128    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76057959     iterations=     9 aa     0.114186        -2.31848        0.832557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97929123     iterations=     8 aa     -1.76441        0.905445       -0.606252    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01385457     iterations=    22 aa    -0.478180        -1.10613        -2.28806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59222176     iterations=     8 aa     0.913710         1.32506        -2.13183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58481725     iterations=    16 aa      2.36492        0.452369         1.23963    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01385457     iterations=    17 aa    -0.181530        -1.08299        -1.86321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17052091     iterations=    13 aa     -1.10946        -1.16338        0.947242    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01385457     iterations=    15 aa     -2.12019        0.739389        0.421976    
guidesymopt> BEST orientation guidesym value     -21.01385457     for aa     -1.957256401         1.055273538        0.2490664522     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7989825     RMS=    0.4385854437E-02
guidesymcheck> mean and sd:         0.4374273559        0.3324689548 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4441524515        1.4441524515       -3.3008370238
guidesymcheck> mean and sd:         0.4520866700        0.3539363111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5184679748        2.3466281099       -3.8590158220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64621 E=    -119.757708718048     steps=   62 RMS= 0.70229E-02 Markov E=    -119.798982498854     t=     3895.5
guidesymopt> initial guidesym value for identity orientation=    -20.26601353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80797308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18266738     iterations=    11 aa      1.02558       -0.735825       -0.970063    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12605724     iterations=    14 aa     -2.34860       -0.851907         1.06841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17141172     iterations=     8 aa      2.19564         1.03692        0.670270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68452607     iterations=    11 aa     0.315107        -1.18983         2.06546    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12605724     iterations=     8 aa     0.737828       -0.530571        0.182641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25741492     iterations=    14 aa     -2.30557       -0.476839E-01     1.84411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56776867     iterations=     6 aa     0.458164        0.925235        -1.89830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56776867     iterations=     9 aa     0.310412        -2.29137       -0.448334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17921984     iterations=    16 aa    -0.872748E-01     2.27604         1.68258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11059762     iterations=    10 aa      2.35176       -0.530859       -0.475393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31025004     iterations=    11 aa    -0.544586        -1.86510        0.625996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80797308     iterations=     6 aa     -1.05045        0.966814         2.58051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55766142     iterations=    11 aa     -1.81810         1.98889        -1.31520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31276834     iterations=    13 aa      1.60921        0.746861        -1.40064    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12605724     iterations=    11 aa     -2.24548        0.468537        0.551786    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12605724     iterations=    11 aa    -0.298748E-01    -1.02669        -1.62116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15143658     iterations=    10 aa     0.575980        0.205240        -1.02864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12243078     iterations=     8 aa    -0.798698         1.09408        0.466822    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80797308     iterations=    10 aa     -1.25725        -1.72686        0.559675E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80797308     iterations=     8 aa     0.933027        0.463219       -0.867863    
guidesymopt> BEST orientation guidesym value     -21.12605724     for aa     -2.348599102       -0.8519071777         1.068410058     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7577087     RMS=    0.7022868629E-02
guidesymcheck> mean and sd:         0.4161102545        0.3424533827 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.4595295818        1.4595295818       -3.2975994307
       7        1.7871446035        1.7871446035       -3.8216213403
guidesymcheck> suggest replacing atom        7 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64622 E=     -118.8936261712 steps=   54 RMS= 0.63806E-02                               t=     3895.6
guidesymcheck> suggest replacing atom       23 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64623 E=     -120.3184473451 steps=   85 RMS= 0.55927E-02                               t=     3895.6
guidesymcheck> mean and sd:         0.4303711119        0.3589979195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6489308636        3.4360754671       -3.5053691606
guidesymcheck> new minimum improves the energy from     -119.7577087     to     -120.3184473    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64624 E=    -120.317910318236     steps=   57 RMS= 0.79710E-02 Markov E=    -120.318447345115     t=     3895.7
guidesymopt> initial guidesym value for identity orientation=    -20.36445954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44707385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23045933     iterations=    18 aa      2.08997         2.18526        0.642235    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69034712     iterations=     6 aa      2.29977       -0.515565       -0.993722    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57152647     iterations=    14 aa      1.12387        -2.14131        0.980337    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69034712     iterations=    13 aa    -0.333631         2.38317         1.09162    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69034712     iterations=    11 aa     0.946794         1.99168        0.495484    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36232281     iterations=     8 aa     -1.76135         1.35775        0.545826E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44707385     iterations=     9 aa    -0.577935E-01   -0.575672E-01     1.99835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91377551     iterations=     9 aa    -0.673875        -2.22539        -1.39780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25540260     iterations=     7 aa      2.04274         1.02813        -2.10435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91377551     iterations=    14 aa     -1.26415       -0.106135         1.36364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25540260     iterations=     9 aa      1.33341       -0.811369        0.933341    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69034712     iterations=    15 aa     0.419275         2.23397        0.774332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91377551     iterations=    10 aa      2.07624         1.01583         1.37605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25540260     iterations=     8 aa      1.16751       -0.984161        0.690191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13954162     iterations=    11 aa     -1.21893        -1.65512        0.864672    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91377551     iterations=    13 aa     -1.06426        0.483547        0.473036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57152647     iterations=    27 aa     -1.21848        0.652197         2.75829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23045933     iterations=     7 aa     0.165142        0.523561        -2.42168    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13694834     iterations=     9 aa    -0.464402       -0.698077         2.46797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69034712     iterations=     7 aa     0.314774        -1.16705         2.06271    
guidesymopt> BEST orientation guidesym value     -21.36232281     for aa     -1.761354031         1.357748031        0.5458262542E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3179103     RMS=    0.7971012268E-02
guidesymcheck> mean and sd:         0.3758161939        0.3480266669 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9473462977        1.9473462977       -2.9292993128
guidesymcheck> mean and sd:         0.3573499110        0.3034919042 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64625 E=    -119.235999216435     steps=   76 RMS= 0.60172E-02 Markov E=    -120.317910318236     t=     3895.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64626 E=    -120.317525087654     steps=   66 RMS= 0.71163E-02 Markov E=    -120.317910318236     t=     3895.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64627 E=    -119.770516744768     steps=  133 RMS= 0.77840E-02 Markov E=    -120.317525087654     t=     3895.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64628 E=    -119.479344817122     steps=   75 RMS= 0.70759E-02 Markov E=    -120.317525087654     t=     3895.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64629 E=    -120.272473531450     steps=  110 RMS= 0.71431E-02 Markov E=    -120.317525087654     t=     3896.0
guidesymopt> initial guidesym value for identity orientation=    -20.12671476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24305681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94995530     iterations=    12 aa    -0.538641        0.862459       -0.500671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24541039     iterations=    10 aa    -0.718284        0.337314         1.45786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44778926     iterations=    14 aa     -1.42258         2.67104        0.344906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33570461     iterations=    11 aa     -1.27464         1.22413        -1.54385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40982328     iterations=    10 aa      1.27568        0.402944       -0.917977    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.24305681     iterations=     8 aa     0.292087        -1.00718        -1.11522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40064813     iterations=    19 aa      1.97420       -0.846920         1.66947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44778926     iterations=    12 aa    -0.170039       -0.178487       -0.159236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77859948     iterations=    17 aa     0.167589         1.01380         1.10410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32594320     iterations=     7 aa      1.97374       -0.792990        -1.76154    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37810613     iterations=    19 aa    -0.383665       -0.625348        -2.23037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44778926     iterations=     8 aa    -0.242407       -0.894988E-01    -1.06631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44778926     iterations=     9 aa    -0.296900        0.630641E-01    -2.18465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39169717     iterations=    10 aa      1.49357         1.13836       -0.215692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65571091     iterations=    13 aa     0.316666E-01    -1.06831         1.64251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40064813     iterations=     7 aa      1.10484         1.01120        -1.25309    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24305681     iterations=    22 aa      1.04024       -0.926721E-01     1.07592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65571091     iterations=    10 aa      2.24549        0.340610       -0.607113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19829888     iterations=    12 aa      1.05972        0.146221        0.186405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33760199     iterations=     8 aa      2.19670        0.977155E-01    -1.51061    
guidesymopt> BEST orientation guidesym value     -21.24305681     for aa      1.040244251       -0.9267207770E-01     1.075916626     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2724735     RMS=    0.7143126281E-02
guidesymcheck> mean and sd:         0.4027134463        0.3426215865 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.4370611096        1.4370611096       -2.8071793141
      25        1.6801006856        1.6801006856       -3.5048714268
guidesymcheck> suggest replacing atom       25 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64630 E=     -120.2834967483 steps=   58 RMS= 0.76597E-02                               t=     3896.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64631 E=     -120.4219801538 steps=   76 RMS= 0.69894E-02                               t=     3896.1
guidesymcheck> mean and sd:         0.3947359961        0.3476257813 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.1695959430        2.6954112625       -3.3882139613
guidesymcheck> new minimum improves the energy from     -120.2724735     to     -120.4219802    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64632 E=    -119.827409315875     steps=  163 RMS= 0.69001E-02 Markov E=    -120.421980153844     t=     3896.2
guidesymopt> initial guidesym value for identity orientation=    -20.31373854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85375354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49686270     iterations=     8 aa     -1.81106        -1.08349        0.292273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48392991     iterations=    16 aa     0.423802       -0.607210        -2.03345    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17396278     iterations=     6 aa      1.74606        -2.23169        -1.45163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51285861     iterations=     7 aa      2.38560        -1.71842        0.329838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73183699     iterations=     9 aa    -0.411410        -1.24324       -0.737796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72276565     iterations=    12 aa    -0.249861       -0.750815E-01   -0.691593    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17396278     iterations=    22 aa     -1.00996        0.836233        -2.52030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59415982     iterations=    13 aa      1.70084       -0.507157       -0.472244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82520885     iterations=    16 aa     -2.61873         1.24948        -1.16074    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.74149082     iterations=    13 aa     0.668603E-01    -1.09488        -1.47015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17396278     iterations=    10 aa    -0.997231       -0.109797        -1.10536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53573833     iterations=     9 aa    -0.823350         1.46552       -0.226063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49489850     iterations=     8 aa      2.17410       -0.150936E-02    0.815774E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54929996     iterations=    13 aa     0.700991         1.22218       -0.276408    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.74149082     iterations=    16 aa     0.132533        -1.07192        -1.35905    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.74149082     iterations=    10 aa     -1.76790         1.23096        0.108532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18245205     iterations=    11 aa    -0.287931         1.04341        -1.01954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83330950     iterations=    12 aa     -1.31646         1.31330        -2.63110    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82175545     iterations=     9 aa    -0.313821       -0.518164       -0.110408E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.74149082     iterations=     8 aa     -1.24455         1.77432       -0.297538    
guidesymopt> BEST orientation guidesym value     -21.74149082     for aa     -1.244551633         1.774321030       -0.2975383636     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4219802     RMS=    0.6900102803E-02
guidesymcheck> mean and sd:         0.3348587703        0.2994446641 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.7816048974        1.7816048974       -3.3882139613
guidesymcheck> mean and sd:         0.3264609388        0.2803175392 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4835893709        2.0251702977       -3.7339472771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64633 E=    -119.529475466419     steps=  132 RMS= 0.70814E-02 Markov E=    -120.421980153844     t=     3896.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64634 E=    -119.396697808167     steps=   82 RMS= 0.70955E-02 Markov E=    -120.421980153844     t=     3896.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64635 E=    -118.842965088916     steps=   72 RMS= 0.77051E-02 Markov E=    -120.421980153844     t=     3896.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64636 E=    -120.587101465919     steps=  124 RMS= 0.60731E-02 Markov E=    -120.421980153844     t=     3896.4
guidesymopt> initial guidesym value for identity orientation=    -20.24632157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81550025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05365580     iterations=    19 aa    -0.985677       -0.369151E-01    -1.28687    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69885239     iterations=    25 aa      2.68968        0.997916        -1.44513    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06634769     iterations=    15 aa      2.23988         1.06653         1.18784    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.61604460     iterations=    13 aa    -0.344859         2.23422       -0.817835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81550025     iterations=    19 aa      1.35896       -0.399010        -1.87419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43623192     iterations=     7 aa     -1.95370        -1.95588       -0.563877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62345038     iterations=     8 aa      1.26862        0.692998         1.03086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48833987     iterations=    11 aa      1.34888       -0.531845       -0.724482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06634769     iterations=    14 aa      1.49396         2.50674         1.51778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69885239     iterations=    17 aa      1.51692         1.96686        -1.11314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62145073     iterations=     9 aa    -0.502457E-01    -1.27932        0.397438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05365580     iterations=    14 aa     0.693791         2.18397        0.569171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82168544     iterations=    15 aa    -0.742391        0.675462         2.48103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65566717     iterations=    11 aa    -0.751163         1.15412        -1.06939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62145073     iterations=    12 aa     0.818804        -1.16897         1.49390    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.61604460     iterations=     9 aa      1.54509         2.19908        -1.46635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62145073     iterations=     7 aa      2.34195       -0.136576        -1.69032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34930702     iterations=    12 aa     -2.50796       -0.320909        0.206594E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56495064     iterations=    28 aa     0.150101       -0.542849        -1.10467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81550025     iterations=     9 aa    -0.574234        -1.93205        0.622483    
guidesymopt> BEST orientation guidesym value     -21.61604460     for aa    -0.3448589864         2.234224373       -0.8178352248     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5871015     RMS=    0.6073100245E-02
guidesymcheck> mean and sd:         0.3440583216        0.3300643361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9114737284        1.9114737284       -3.3063145143
guidesymcheck> mean and sd:         0.3480602548        0.3246466850 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.4040338107        1.9491643739       -3.3957293947
      42        1.6326578363        2.2440792469       -3.6787849818
guidesymcheck> suggest replacing atom       42 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64637 E=     -119.0780550849 steps=   79 RMS= 0.79939E-02                               t=     3896.5
guidesymcheck> suggest replacing atom       20 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64638 E=     -120.2408500550 steps=  106 RMS= 0.49525E-02                               t=     3896.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64639 E=    -120.156477243829     steps=  113 RMS= 0.58326E-02 Markov E=    -120.587101465919     t=     3896.7
guidesymopt> initial guidesym value for identity orientation=    -20.48241456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60372242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57274569     iterations=    10 aa      1.92588         1.52136        -1.40818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42087327     iterations=    10 aa      1.35251        0.578530        -1.75522    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70674501     iterations=    19 aa     -1.56149        -1.86913        -1.37198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51204625     iterations=     8 aa    -0.610930         1.73813       -0.624765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69342365     iterations=     8 aa     -2.31161       -0.480154         1.23138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34470191     iterations=    10 aa      1.27018        0.492515        0.143029E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83451702     iterations=     7 aa     0.214047E-01     2.35148        -1.03777    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55145711     iterations=     9 aa     0.292378         1.42369       -0.418724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42087327     iterations=    11 aa     -2.56212        0.507217        -1.87992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76319742     iterations=     7 aa      2.33746        0.110707       -0.780585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76319742     iterations=    14 aa     -1.03661        0.795709E-01    -1.57921    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83451702     iterations=    11 aa      1.09588        0.409094         1.79822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70722147     iterations=    10 aa     0.476385        0.472203        -1.87178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69560495     iterations=    11 aa      1.20476        -1.12326        -2.30057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57019055     iterations=     9 aa     0.729605         2.89703        0.407473    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84698465     iterations=     7 aa     -1.50201        -1.75758        0.181104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55212677     iterations=     8 aa     0.450611         1.66277       -0.801579E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76319742     iterations=    17 aa     -1.04540        0.127391        -1.65981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57019055     iterations=     9 aa      2.28641        -1.83100       -0.336245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76319742     iterations=    18 aa     -1.05871        0.223568        -1.81575    
guidesymopt> BEST orientation guidesym value     -20.84698465     for aa     -1.502012379        -1.757575320        0.1811037547     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1564772     RMS=    0.5832563305E-02
guidesymcheck> mean and sd:         0.4836471012        0.3326334354 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5019872329        0.3751736902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8959884562        2.1077727442       -3.3853663334
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64640 E=    -120.170025587073     steps=   89 RMS= 0.67393E-02 Markov E=    -120.156477243829     t=     3896.7
guidesymopt> initial guidesym value for identity orientation=    -20.53436573    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67350276    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78342475     iterations=     7 aa     0.348658        -1.40063         1.79223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56661070     iterations=    11 aa    -0.404507         2.57870       -0.435631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60192649     iterations=    12 aa      1.19663        -1.67699       -0.657679    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98803209     iterations=    11 aa    -0.397993        -2.45445       -0.936518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86078806     iterations=    12 aa      2.41125       -0.564145       -0.995202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79734829     iterations=     8 aa      1.85650        -1.04716        0.518765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72239720     iterations=     8 aa     0.566066       -0.471372       -0.757930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71535577     iterations=     9 aa     -1.25023        0.872018       -0.965969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62527939     iterations=     9 aa      1.47052        0.789203         2.11300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57788965     iterations=     7 aa     -1.30749       -0.726955        -2.45430    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86078806     iterations=    18 aa     0.472020        -1.04219         2.25272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71535577     iterations=    23 aa    -0.243599        -2.42988        -2.15388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44005338     iterations=     7 aa     -2.18385         1.94539        0.407311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72239720     iterations=    15 aa     0.643258       -0.326988       -0.329844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85756816     iterations=    12 aa      1.40869        -1.20263         1.18400    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44005338     iterations=     9 aa    -0.470251       -0.261402E-01    -2.74266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40618749     iterations=     7 aa      2.44216       -0.743367         1.43788    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98803209     iterations=    18 aa    -0.959611        -2.41130        -1.10256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89385858     iterations=    11 aa     0.205728        -1.13119        -1.42325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38211707     iterations=    17 aa     -1.52053        -1.35834        -1.68970    
guidesymopt> BEST orientation guidesym value     -20.98803209     for aa    -0.3979933225        -2.454445564       -0.9365183491     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1700256     RMS=    0.6739288740E-02
guidesymcheck> mean and sd:         0.4585424667        0.3001182619 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3696650905        1.3696650905       -3.5030971869
      33        1.5227725117        1.5227725117       -3.3892570752
guidesymcheck> suggest replacing atom       33 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64641 E=     -119.6136918661 steps=   62 RMS= 0.51865E-02                               t=     3896.8
guidesymcheck> suggest replacing atom        3 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64642 E=     -119.5828040629 steps=   62 RMS= 0.72972E-02                               t=     3896.8
guidesymcheck> mean and sd:         0.4639183367        0.2878916146 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64643 E=    -118.334609118451     steps=  168 RMS= 0.52338E-02 Markov E=    -120.170025587073     t=     3896.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64644 E=    -120.287676493728     steps=  126 RMS= 0.72566E-02 Markov E=    -120.170025587073     t=     3897.0
guidesymopt> initial guidesym value for identity orientation=    -20.31645390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79351182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64665760     iterations=    12 aa     -2.06174        0.840557        0.952249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52222096     iterations=     5 aa     0.965440         1.56486       -0.998509    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79351182     iterations=    14 aa     -1.04413         3.00456       -0.915497    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81096247     iterations=     8 aa     -1.73943         1.54856        -1.63882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75695926     iterations=     7 aa     -1.55254         1.28768         1.61575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55948374     iterations=     7 aa     0.250964        -2.20599        0.802880    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04952182     iterations=    12 aa      1.41439        -1.76206       -0.112090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56002416     iterations=     7 aa     0.701635       -0.427466E-01    0.347114    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31745026     iterations=    15 aa     -1.00714         1.96824        -1.22346    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58952799     iterations=    11 aa    -0.661266        0.965210       -0.609329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70864568     iterations=     8 aa      1.28648       -0.969524        -1.00007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75695926     iterations=     9 aa     -1.92086        0.196402        -2.16342    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04952182     iterations=     7 aa     -1.29072        -2.30747        -1.20345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81096247     iterations=     7 aa      1.34576       -0.539763        -1.64958    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38869474     iterations=     8 aa     0.147210       -0.319971         1.16922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35743870     iterations=     7 aa     0.321598         1.45430        0.637542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31745026     iterations=    11 aa    -0.684143         2.20386        -1.40136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36154643     iterations=     9 aa     0.705101         2.31855         1.36013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58980153     iterations=    19 aa      2.09872        0.416668        -2.35260    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04952182     iterations=    10 aa      2.42950        0.355602        0.935397    
guidesymopt> BEST orientation guidesym value     -21.04952182     for aa     -1.290717937        -2.307468565        -1.203448114     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2876765     RMS=    0.7256578846E-02
guidesymcheck> mean and sd:         0.4660004344        0.3396287422 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.5818271939        1.5818271939       -3.3039157908
      59        1.6136554131        1.6136554131       -3.6016121697
guidesymcheck> suggest replacing atom       59 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64645 E=     -119.5908842891 steps=   71 RMS= 0.70734E-02                               t=     3897.1
guidesymcheck> suggest replacing atom        3 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64646 E=     -120.0104751153 steps=   82 RMS= 0.57267E-02                               t=     3897.1
guidesymcheck> mean and sd:         0.4486307227        0.2877390215 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64647 E=    -118.496491572634     steps=   77 RMS= 0.69330E-02 Markov E=    -120.287676493728     t=     3897.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64648 E=    -120.286904723190     steps=   67 RMS= 0.70322E-02 Markov E=    -120.287676493728     t=     3897.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64649 E=    -119.311283982021     steps=  121 RMS= 0.56433E-02 Markov E=    -120.286904723190     t=     3897.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64650 E=    -120.189017211419     steps=   98 RMS= 0.58227E-02 Markov E=    -120.286904723190     t=     3897.3
guidesymopt> initial guidesym value for identity orientation=    -20.76997536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54006872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.54006872     iterations=     5 aa     0.864796       -0.598739        0.600848E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.29832352     iterations=    11 aa     0.109929        -1.12696         1.48942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94461326     iterations=     8 aa    -0.611569        -2.75462       -0.676833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.25445210     iterations=     9 aa      2.27882        0.705773       -0.316964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.10582236     iterations=    18 aa    -0.645629        -1.46656       -0.653202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01869343     iterations=     8 aa     -1.09088        -1.23347         1.47361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01869343     iterations=    10 aa     -1.05079        -1.29214         1.53567    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.31362976     iterations=    11 aa      1.00137       -0.375902        -1.96801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.29832352     iterations=    11 aa     -1.18301        0.796714        -2.53429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92679686     iterations=     8 aa    -0.379042        -1.09954        -1.23393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01869343     iterations=    15 aa    -0.383131        -1.94614         2.20810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08759320     iterations=     8 aa     0.650829         1.61027        0.808424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89445214     iterations=     7 aa     0.104832        0.240964E-01   -0.909316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88392992     iterations=    15 aa     -1.46371         1.50310       -0.668739    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90383959     iterations=    10 aa     -2.73073       -0.112456       -0.811862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89842087     iterations=     9 aa    -0.988063        -1.39457        -1.41830    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.61547079     iterations=     8 aa    -0.176010        0.929839        -1.09703    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.61547079     iterations=    16 aa     0.987149        -2.04421       -0.350680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10582236     iterations=    16 aa      2.10775        0.244903        -2.09529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01448723     iterations=    10 aa     0.374142       -0.782769        -1.32901    
guidesymopt> BEST orientation guidesym value     -21.61547079     for aa     0.9871488446        -2.044214290       -0.3506799304     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1890172     RMS=    0.5822658806E-02
guidesymcheck> mean and sd:         0.4030593262        0.3648559090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.5287262477        1.5287262477       -3.2866443241
       3        1.7812088920        1.7812088920       -3.9480590529
guidesymcheck> suggest replacing atom        3 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64651 E=     -119.0746724110 steps=  104 RMS= 0.62289E-02                               t=     3897.4
guidesymcheck> suggest replacing atom       38 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64652 E=     -118.6970400033 steps=   50 RMS= 0.57626E-02                               t=     3897.5
guidesymcheck> mean and sd:         0.4205777456        0.3611498366 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.7360498315        3.5172587235       -3.8466990614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64653 E=    -119.512598359910     steps=  153 RMS= 0.52207E-02 Markov E=    -120.189017211419     t=     3897.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64654 E=    -119.838863023758     steps=   73 RMS= 0.75331E-02 Markov E=    -120.189017211419     t=     3897.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.81958652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44162466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.22961468     iterations=    11 aa      1.36704       -0.717941       -0.776316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.42653429     iterations=    12 aa     -1.57929         2.13669         1.68673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.16430151     iterations=     9 aa    -0.637939        -1.49371       -0.639582    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44162466     iterations=     8 aa     0.816601         1.40218         2.85305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12883033     iterations=     8 aa    -0.639709         2.67633       -0.488642    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.34271826     iterations=    14 aa      2.45157        0.306206       -0.441139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.22894056     iterations=    10 aa      2.28893        0.754552       -0.625897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09618727     iterations=    17 aa     -1.97685       -0.570647         1.34154    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.62437704     iterations=    10 aa     0.129248        -2.34743       -0.759818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.44162466     iterations=    17 aa     0.866842       -0.559301        0.640343E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.44162466     iterations=     9 aa    -0.502640        -1.28192        -2.36249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07191031     iterations=     6 aa     -1.15255       -0.235454         1.24619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22894056     iterations=     7 aa     -1.03189        0.463851        -2.55371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22894056     iterations=    17 aa      2.32781        0.667190       -0.661587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12883033     iterations=     7 aa    -0.125245       -0.623397        -2.37321    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.34271826     iterations=    10 aa     0.532058       -0.909445         2.78371    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.62437704     iterations=    18 aa     -1.02566       -0.910050E-01     1.62637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.16430151     iterations=    13 aa     -1.96168        0.425351         1.99040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.29086694     iterations=     8 aa     -1.99224        0.140834        -1.07414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.61506304     iterations=     9 aa     0.745147        0.558547       -0.914816E-01
guidesymopt> BEST orientation guidesym value     -21.62437704     for aa     -1.025664224       -0.9100501154E-01     1.626370550     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8388630     RMS=    0.7533134011E-02
guidesymcheck> mean and sd:         0.4211383036        0.3635088640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3088379319        2.3088379319       -3.7682932556
guidesymcheck> mean and sd:         0.4352944663        0.3962850734 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0204550084        4.3292929403       -3.7682932556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64655 E=    -119.918773589557     steps=  126 RMS= 0.79650E-02 Markov E=    -119.838863023758     t=     3897.7
guidesymopt> initial guidesym value for identity orientation=    -20.80007400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37783097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07289213     iterations=     7 aa     0.719318         1.83803        -1.67926    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53624758     iterations=    10 aa    -0.862996        -2.35890        -1.09482    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.53624758     iterations=    17 aa    -0.805941        0.451618        0.578067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.37783097     iterations=    17 aa     0.105618E-01    -1.15964        -1.63142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17048907     iterations=     9 aa    -0.441613         2.26789         1.01729    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.44072522     iterations=     9 aa     0.767913        0.513473       -0.205880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00513925     iterations=    14 aa    -0.185137        0.725392         1.28497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00513925     iterations=     7 aa     -2.62908       -0.368664       -0.814834    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.37783097     iterations=    10 aa     -2.11043        0.484221        0.506278    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53624758     iterations=    18 aa    -0.196120        -2.38099       -0.863268    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73016804     iterations=    11 aa     0.236934E-01   -0.587363       -0.219271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78334574     iterations=    14 aa      2.43450       -0.841058        -1.74153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00764323     iterations=    10 aa      1.19086       -0.788511       -0.964633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.44072522     iterations=    13 aa     0.348544        0.893312        0.923015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90163788     iterations=    15 aa     0.632193       -0.160591        -2.36557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78334574     iterations=    10 aa    -0.753709         1.93799        0.940572    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.53624758     iterations=    10 aa      2.05830       -0.947236        0.421906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00513925     iterations=    12 aa     0.789199        0.164287        -1.80121    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.53624758     iterations=    18 aa    -0.440498        0.806313       -0.462817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99398166     iterations=     7 aa     0.797548        0.537915E-01    0.395964    
guidesymopt> BEST orientation guidesym value     -21.53624758     for aa    -0.8059413682        0.4516177196        0.5780673998     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9187736     RMS=    0.7965019409E-02
guidesymcheck> mean and sd:         0.4191107553        0.2963982675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.3435122381        1.3435122381       -3.7523618757
guidesymcheck> mean and sd:         0.4136791560        0.3051527154 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4298560919        2.7733683299       -3.7523618757
      38        1.4555623650        1.6748677330       -3.4904360353
guidesymcheck> suggest replacing atom       38 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64656 E=     -118.8505872398 steps=   64 RMS= 0.61026E-02                               t=     3897.7
guidesymcheck> suggest replacing atom        3 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64657 E=     -118.3402481489 steps=   64 RMS= 0.64152E-02                               t=     3897.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64658 E=    -118.912786175996     steps=  169 RMS= 0.57641E-02 Markov E=    -119.918773589557     t=     3897.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64659 E=    -119.409768152611     steps=  159 RMS= 0.54561E-02 Markov E=    -119.918773589557     t=     3898.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64660 E=    -119.918734450231     steps=  225 RMS= 0.73602E-02 Markov E=    -119.918773589557     t=     3898.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64661 E=    -119.634758467074     steps=   84 RMS= 0.71365E-02 Markov E=    -119.918734450231     t=     3898.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64662 E=    -119.056614528841     steps=  125 RMS= 0.46693E-02 Markov E=    -119.918734450231     t=     3898.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64663 E=    -117.141175049048     steps=   88 RMS= 0.71920E-02 Markov E=    -119.918734450231     t=     3898.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64664 E=    -119.966095107220     steps=   69 RMS= 0.73072E-02 Markov E=    -119.918734450231     t=     3898.3
guidesymopt> initial guidesym value for identity orientation=    -20.54556498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02583070    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05520992     iterations=    19 aa     0.734764        0.646595       -0.116583E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56355691     iterations=     6 aa     -1.11816        -2.11185        -1.94846    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59773388     iterations=    11 aa     -1.29097       -0.934608        -1.00657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.99891545     iterations=    15 aa    -0.841288E-01    -1.11571        0.963844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67881139     iterations=    10 aa     -2.12349        0.604240         1.55836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70202779     iterations=     8 aa     0.231887        0.757406        0.317877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99891545     iterations=    20 aa    -0.482794       -0.959092        0.261551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89354480     iterations=    16 aa     0.226173        -2.36038       -0.513626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84408941     iterations=     8 aa     -2.27886         1.04524        0.885125E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05520992     iterations=     8 aa      1.64753        -2.15449         1.44041    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73561176     iterations=     9 aa      1.29826         1.09100        0.932110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85531547     iterations=    14 aa    -0.246189       -0.659753        -2.24870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89354480     iterations=    15 aa     0.877602        -2.15212       -0.226576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55403571     iterations=    13 aa     0.989955        -1.11034       -0.188422E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74888122     iterations=     8 aa     -1.06896        -2.25905        -1.49883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59054575     iterations=     7 aa    -0.415365        -1.41443       -0.288999    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05520992     iterations=    13 aa     -2.29451        0.668616E-01   -0.839689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60988561     iterations=    13 aa      1.46102         1.19400        -1.55523    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60988561     iterations=     8 aa    -0.873500         1.40744        0.596057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67946720     iterations=    11 aa      2.00705        -2.45819        0.224213    
guidesymopt> BEST orientation guidesym value     -21.05520992     for aa     0.7347639993        0.6465946047       -0.1165828418E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9660951     RMS=    0.7307228871E-02
guidesymcheck> mean and sd:         0.4226288275        0.2892520611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8332561293        1.8332561293       -3.3803077726
guidesymcheck> mean and sd:         0.4377072988        0.2751268969 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64665 E=    -119.801958000002     steps=   79 RMS= 0.49778E-02 Markov E=    -119.966095107220     t=     3898.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64666 E=    -119.869096242906     steps=  117 RMS= 0.69356E-02 Markov E=    -119.966095107220     t=     3898.5
guidesymopt> initial guidesym value for identity orientation=    -20.27123859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65574404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48874878     iterations=    11 aa      1.39971        -1.69496       -0.283030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39127843     iterations=    20 aa     -1.26184        0.184593        -1.94850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23670709     iterations=    15 aa     -2.37843         1.32793        0.425434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23670709     iterations=     7 aa    -0.544938       -0.393979        -2.60123    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28690696     iterations=    11 aa    -0.377933        0.367878       -0.689855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24676192     iterations=    10 aa    -0.644447        -1.77546        -1.20544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36233927     iterations=     9 aa     0.295525         1.66445        -1.94988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26800184     iterations=    17 aa     0.801138         1.47543         1.84240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57917258     iterations=     7 aa     -1.20397         1.81967       -0.242415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20433652     iterations=    14 aa     0.941988        0.764722       -0.982116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23670709     iterations=     7 aa     -1.14446         2.38954        0.368281E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32084708     iterations=     7 aa     -1.72562        0.634117       -0.748894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43365253     iterations=     8 aa    -0.328378        -2.41829       -0.856331    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07945620     iterations=    13 aa    -0.764168        -1.55140        0.137088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30496007     iterations=    11 aa     0.483208E-01    0.210891E-01    -1.24785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55755433     iterations=    10 aa      1.17601        0.629431         2.02874    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65574404     iterations=    10 aa    -0.696076        -3.00002         1.20741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23670709     iterations=     7 aa      1.48102         2.37473       -0.571957    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28690696     iterations=    11 aa    -0.537125       -0.485954E-01    0.994830    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.69631482     iterations=    15 aa     0.279715        -2.30531        0.953086    
guidesymopt> BEST orientation guidesym value     -20.69631482     for aa     0.2797146145        -2.305307437        0.9530860817     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8690962     RMS=    0.6935576705E-02
guidesymcheck> mean and sd:         0.4496892609        0.4118313224 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.9018456725        1.9018456725       -3.6095766882
      46        2.5355794598        2.5355794598       -3.0869772109
guidesymcheck> suggest replacing atom       46 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64667 E=     -119.6352584586 steps=   58 RMS= 0.53568E-02                               t=     3898.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64668 E=     -119.0855414961 steps=   85 RMS= 0.76686E-02                               t=     3898.6
guidesymcheck> mean and sd:         0.4631102696        0.3574792245 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7746860161        2.3211877551       -3.1867466819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64669 E=    -118.899445822450     steps=  165 RMS= 0.60420E-02 Markov E=    -119.869096242906     t=     3898.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64670 E=    -118.882508591544     steps=   95 RMS= 0.68634E-02 Markov E=    -119.869096242906     t=     3898.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64671 E=    -119.665098726495     steps=  153 RMS= 0.65787E-02 Markov E=    -119.869096242906     t=     3898.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64672 E=    -119.758605816494     steps=   91 RMS= 0.43905E-02 Markov E=    -119.869096242906     t=     3898.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64673 E=    -119.821960309060     steps=  171 RMS= 0.60721E-02 Markov E=    -119.869096242906     t=     3899.0
guidesymopt> initial guidesym value for identity orientation=    -20.22794699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27837247    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68902816     iterations=     9 aa     -2.29640         1.10893        -1.36400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43734318     iterations=     7 aa    -0.143762        0.988944        -1.23668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27837247     iterations=    11 aa     0.589979         3.04187       -0.569764E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25389468     iterations=     8 aa     -1.71890        0.826901         1.50109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43734318     iterations=    15 aa     0.124329         1.06230        -1.70934    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25389468     iterations=    11 aa     0.518083        -1.40822        0.416523    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43734318     iterations=    12 aa    -0.386095        -2.39981        -1.00953    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68902816     iterations=    11 aa    -0.398620         1.13625         1.88420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34763433     iterations=     9 aa      1.32696        0.269849E-01   -0.515374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89109388     iterations=     9 aa     0.196873         1.87165         1.73738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27837247     iterations=     7 aa     -1.92230         2.41416        0.130488E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44051064     iterations=    14 aa    -0.172908        -1.07405        0.902875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25673646     iterations=     8 aa    -0.106726        -1.95663       -0.528465    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68902816     iterations=    10 aa     -2.31661        0.713260E-01   -0.998218    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43734318     iterations=    27 aa     -1.59850        -2.19011        -1.35053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38656566     iterations=     9 aa     -2.24617        0.324741        0.333027    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06662949     iterations=     8 aa     0.675037        -1.74590       -0.996717    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68902816     iterations=    19 aa     0.577318        0.831997        0.188522    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15662307     iterations=    10 aa     0.815245         1.40586       -0.688806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43734318     iterations=    16 aa    -0.508959        0.789290       -0.448294    
guidesymopt> BEST orientation guidesym value     -20.68902816     for aa    -0.3986196302         1.136254184         1.884197547     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8219603     RMS=    0.6072127774E-02
guidesymcheck> mean and sd:         0.4376697233        0.3011029800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.3879348281        1.3879348281       -3.0116124734
guidesymcheck> mean and sd:         0.4441274946        0.3084550179 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64674 E=    -119.071876641293     steps=   70 RMS= 0.78063E-02 Markov E=    -119.821960309060     t=     3899.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64675 E=    -120.290694332579     steps=  131 RMS= 0.74017E-02 Markov E=    -119.821960309060     t=     3899.1
guidesymopt> initial guidesym value for identity orientation=    -20.42157125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55383904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31205000     iterations=    10 aa      1.27831       -0.589160       -0.342157    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53914032     iterations=    20 aa     0.573248E-01    -1.21078        -1.57472    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07669240     iterations=    11 aa      1.90070       -0.422221E-01     1.16661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41301020     iterations=    15 aa      1.60550        0.504248        0.406363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41844692     iterations=    14 aa    -0.123729         2.52776        0.590534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53914032     iterations=    17 aa      1.12255        0.816247         2.22847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53914032     iterations=    38 aa     0.903762       -0.579991        0.126263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13603351     iterations=    11 aa     -1.59914       -0.976860        -2.31824    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58670925     iterations=    16 aa     -1.11973        0.251143E-01    -1.62856    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79710358     iterations=    25 aa     0.833982        0.602013       -0.368858    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58670925     iterations=    10 aa    -0.371009       -0.930177        0.581828    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59067004     iterations=    36 aa    -0.249647        0.869771        -1.04390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45963145     iterations=     8 aa      1.31405       -0.213969       -0.891572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22225360     iterations=     7 aa      1.63239        -2.07253       -0.813021E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31205000     iterations=    12 aa     -1.65789        0.542605       -0.132547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55383904     iterations=     8 aa     0.535056E-01   -0.806306E-01    0.650274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09487980     iterations=    15 aa    -0.370862         2.07457        0.325497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22225360     iterations=    10 aa    -0.333125        -2.75504       -0.564934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09487980     iterations=    11 aa    -0.518415         2.05292        0.409511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31205000     iterations=    15 aa     -1.42822        -1.37009         1.39271    
guidesymopt> BEST orientation guidesym value     -20.79710358     for aa     0.8339821789        0.6020127344       -0.3688582378     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2906943     RMS=    0.7401669758E-02
guidesymcheck> mean and sd:         0.4198068866        0.3171486070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4374558393        0.3235942953 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64676 E=    -119.210502257874     steps=  175 RMS= 0.72521E-02 Markov E=    -120.290694332579     t=     3899.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64677 E=    -119.928440230925     steps=  137 RMS= 0.76404E-02 Markov E=    -120.290694332579     t=     3899.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64678 E=    -119.659452842672     steps=  113 RMS= 0.76946E-02 Markov E=    -120.290694332579     t=     3899.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64679 E=    -120.063295503005     steps=  174 RMS= 0.77328E-02 Markov E=    -120.290694332579     t=     3899.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64680 E=    -119.602708157237     steps=  119 RMS= 0.71138E-02 Markov E=    -120.290694332579     t=     3899.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64681 E=    -119.531468259830     steps=   84 RMS= 0.74475E-02 Markov E=    -120.290694332579     t=     3899.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64682 E=    -119.681336112234     steps=   75 RMS= 0.76905E-02 Markov E=    -120.290694332579     t=     3899.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64683 E=    -120.214495437648     steps=  109 RMS= 0.78429E-02 Markov E=    -120.290694332579     t=     3899.7
guidesymopt> initial guidesym value for identity orientation=    -20.68637729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69298548    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09151608     iterations=    12 aa     -2.08127        -1.12483        -1.68399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43100907     iterations=    10 aa     0.792315        -1.31574        -1.30720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28886147     iterations=    21 aa      1.37468       -0.322182         1.69961    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01037065     iterations=     8 aa    -0.901844        -1.97930        0.440307    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28652760     iterations=    25 aa     -2.14876        0.385423         1.11469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33484184     iterations=    15 aa      1.69193         1.04534        -1.60989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46102698     iterations=    14 aa     -1.39411        -1.05385        -2.71303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07101316     iterations=     7 aa     -1.46261         1.53359         1.88828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41836415     iterations=    12 aa      1.13547        -1.02015        -1.80756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43100907     iterations=    11 aa      1.39027       -0.181439        0.165534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69298548     iterations=    12 aa    -0.178876E-01   -0.617651E-02    -1.80033    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69298548     iterations=     8 aa    -0.189380E-01   -0.467661E-02    -1.98108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55851778     iterations=    11 aa    -0.743815        -2.43306        -1.13096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01037065     iterations=    12 aa     0.927202        0.418990       -0.619722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45458372     iterations=    14 aa      1.49897         1.08847        0.648857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47061369     iterations=     9 aa     0.484523        -2.31304        -1.36121    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01037065     iterations=    10 aa     -2.13804       -0.534421       -0.596214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47061369     iterations=     7 aa      1.70646        -1.15794       -0.506756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45587971     iterations=    16 aa    -0.130559         2.63567        0.721765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45587971     iterations=     6 aa      2.59209       -0.248079       -0.652368    
guidesymopt> BEST orientation guidesym value     -21.01037065     for aa     0.9272020443        0.4189900407       -0.6197221895     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2144954     RMS=    0.7842862846E-02
guidesymcheck> mean and sd:         0.4062891902        0.3497040334 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.4572989698        1.4572989698       -2.9022205286
      46        1.9982095249        1.9982095249       -3.5798553417
guidesymcheck> suggest replacing atom       46 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64684 E=     -118.9503163368 steps=   57 RMS= 0.51520E-02                               t=     3899.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64685 E=     -119.7859034965 steps=   58 RMS= 0.76371E-02                               t=     3899.8
guidesymcheck> mean and sd:         0.3685008668        0.2525991574 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64686 E=    -119.198335170660     steps=  101 RMS= 0.73184E-02 Markov E=    -120.214495437648     t=     3899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64687 E=    -119.560582267670     steps=  117 RMS= 0.76730E-02 Markov E=    -120.214495437648     t=     3899.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64688 E=    -120.246901917580     steps=  105 RMS= 0.78583E-02 Markov E=    -120.214495437648     t=     3900.0
guidesymopt> initial guidesym value for identity orientation=    -20.55089436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55238919    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20485119     iterations=    10 aa     -1.52991        -1.51456       -0.190024E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43202722     iterations=    26 aa      1.21117         1.28436        -1.37039    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20485119     iterations=     8 aa      1.14576       -0.548154        -2.23058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48897814     iterations=    11 aa     0.102187       -0.652530         1.53155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16063739     iterations=    17 aa     -1.71411       -0.630988       -0.492532E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52635173     iterations=    12 aa     0.752383       -0.642730        0.243877E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50467873     iterations=     5 aa     -2.37991        -1.07519       -0.434679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52635173     iterations=     8 aa     0.546712E-01     2.33004       -0.964323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51017575     iterations=    16 aa    -0.439691E-01     2.15564        0.896899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48897814     iterations=    11 aa    -0.747921        0.410835        -2.75691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50467873     iterations=    12 aa     0.294510        0.514110        0.955063E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35699468     iterations=    12 aa    -0.493077         1.93438        -1.55358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21797774     iterations=    11 aa    -0.610595        -1.84786       -0.793957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50467873     iterations=    14 aa     0.655593        0.110807        -1.61393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10141743     iterations=     6 aa    -0.336217        -1.77950       -0.902209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33761956     iterations=     8 aa    -0.318211       -0.992980        -2.86214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06381924     iterations=    13 aa      1.56990        -1.67567         2.03719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33091653     iterations=    12 aa    -0.319031        -2.47349        -1.97456    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75718477     iterations=    13 aa      2.00728       -0.993480        0.250970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51306593     iterations=     6 aa     0.613450       -0.902374       -0.622861    
guidesymopt> BEST orientation guidesym value     -21.20485119     for aa     -1.529910327        -1.514558710       -0.1900241244E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2469019     RMS=    0.7858260305E-02
guidesymcheck> mean and sd:         0.3340125795        0.2669636007 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4633797496        1.4633797496       -3.7309193258
guidesymcheck> mean and sd:         0.3971112353        0.3921108631 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.5830367837        1.8680656286       -3.7431703851
      46        1.7156025086        2.0362124034       -3.4700343204
guidesymcheck> suggest replacing atom       46 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64689 E=     -119.4067296896 steps=   76 RMS= 0.69923E-02                               t=     3900.1
guidesymcheck> suggest replacing atom       42 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64690 E=     -119.4411847913 steps=   84 RMS= 0.66542E-02                               t=     3900.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64691 E=    -119.375395889398     steps=  129 RMS= 0.79257E-02 Markov E=    -120.246901917580     t=     3900.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64692 E=    -118.868095715726     steps=  123 RMS= 0.77162E-02 Markov E=    -120.246901917580     t=     3900.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64693 E=    -119.933679856392     steps=   92 RMS= 0.76456E-02 Markov E=    -120.246901917580     t=     3900.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64694 E=    -118.387527109296     steps=  145 RMS= 0.68063E-02 Markov E=    -120.246901917580     t=     3900.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64695 E=    -118.961357995857     steps=   69 RMS= 0.68021E-02 Markov E=    -120.246901917580     t=     3900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64696 E=    -119.140112562318     steps=   70 RMS= 0.76271E-02 Markov E=    -120.246901917580     t=     3900.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64697 E=    -120.654794840585     steps=  118 RMS= 0.66421E-02 Markov E=    -120.246901917580     t=     3900.6
guidesymopt> initial guidesym value for identity orientation=    -20.42889583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48976825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33805409     iterations=    14 aa    -0.827072         1.11573        -2.32751    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33805409     iterations=    13 aa    -0.297516        -1.16489         1.67001    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49708606     iterations=    10 aa    -0.414400       -0.489504         2.78180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47433233     iterations=    11 aa    -0.731539         2.04949       -0.678764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22079400     iterations=    12 aa    -0.275135        0.520694        -2.37570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02078831     iterations=    13 aa     -1.68642       -0.410810       -0.819320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18980494     iterations=    12 aa     0.787101        -1.95805        0.725702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27404141     iterations=    12 aa      1.40413         1.44620        -1.66426    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22734863     iterations=    20 aa     -1.60120         1.10192        0.845016    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.61543276     iterations=    17 aa    -0.248898        0.919627        -1.16802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47433233     iterations=    12 aa     -1.14148         1.79585       -0.420182    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61543276     iterations=    10 aa     0.698504        -2.21694       -0.618366    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32835719     iterations=    16 aa     -1.27305         1.12323         1.17435    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61543276     iterations=    12 aa    -0.845229        0.331108        0.567093    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07886607     iterations=    11 aa    -0.169955         1.72922        -2.21916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22473677     iterations=    12 aa     -1.00756       -0.465039        -1.80993    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06566874     iterations=     7 aa      1.15546       -0.674629        -2.33257    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14994730     iterations=     9 aa      1.22953        0.118985        0.760334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48976825     iterations=     9 aa     -3.08872        0.459664E-01   -0.526089E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16427838     iterations=    21 aa     0.983019         1.61053         1.92028    
guidesymopt> BEST orientation guidesym value     -21.06566874     for aa      1.155461969       -0.6746291865        -2.332571449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6547948     RMS=    0.6642061475E-02
guidesymcheck> mean and sd:         0.4320939232        0.4319721499 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.0164557830        2.0164557830       -3.6078516593
guidesymcheck> mean and sd:         0.4122431737        0.4216993392 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.7372682994        3.3079208104       -3.5287211681
      49        1.9740773348        2.3739669087       -2.8670785015
guidesymcheck> suggest replacing atom       49 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64698 E=     -119.5702291600 steps=   40 RMS= 0.75362E-02                               t=     3900.6
guidesymcheck> suggest replacing atom       50 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64699 E=     -119.5204348028 steps=   53 RMS= 0.74819E-02                               t=     3900.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64700 E=    -120.135730870625     steps=  132 RMS= 0.74519E-02 Markov E=    -120.654794840585     t=     3900.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64701 E=    -119.367088559676     steps=   78 RMS= 0.74637E-02 Markov E=    -120.654794840585     t=     3900.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64702 E=    -119.078257695606     steps=  194 RMS= 0.66435E-02 Markov E=    -120.654794840585     t=     3900.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64703 E=    -120.301789190030     steps=   90 RMS= 0.79477E-02 Markov E=    -120.654794840585     t=     3901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64704 E=    -119.706359084168     steps=   77 RMS= 0.74558E-02 Markov E=    -120.654794840585     t=     3901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64705 E=    -119.525654569365     steps=   72 RMS= 0.73535E-02 Markov E=    -120.654794840585     t=     3901.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64706 E=    -120.166694401060     steps=  117 RMS= 0.77646E-02 Markov E=    -120.654794840585     t=     3901.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64707 E=    -120.655679016402     steps=   84 RMS= 0.68724E-02 Markov E=    -120.654794840585     t=     3901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64708 E=    -119.636805821114     steps=   99 RMS= 0.65068E-02 Markov E=    -120.655679016402     t=     3901.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64709 E=    -120.040202056551     steps=   74 RMS= 0.70048E-02 Markov E=    -120.655679016402     t=     3901.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64710 E=    -118.864174902845     steps=   99 RMS= 0.63132E-02 Markov E=    -120.655679016402     t=     3901.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64711 E=    -119.885857675344     steps=   90 RMS= 0.66860E-02 Markov E=    -120.655679016402     t=     3901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64712 E=    -120.054396642499     steps=   61 RMS= 0.66097E-02 Markov E=    -120.655679016402     t=     3901.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64713 E=    -120.671911510776     steps=   58 RMS= 0.64320E-02 Markov E=    -120.655679016402     t=     3901.4
guidesymopt> initial guidesym value for identity orientation=    -20.47423361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57192136    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67383662     iterations=    12 aa    -0.210941         2.28733       -0.974062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42189969     iterations=    12 aa      1.49366        0.210179        -2.03230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44271313     iterations=     7 aa    -0.547049        -1.48557       -0.650969    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88238706     iterations=    12 aa     -2.38311       -0.988770         1.05967    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15783666     iterations=    10 aa     0.686267       -0.603772E-01     2.06889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43747357     iterations=    14 aa    -0.323416         1.37702       -0.703681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57841835     iterations=     7 aa    -0.711506        0.521585        0.931300E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23805833     iterations=     8 aa      1.89473        0.643595         2.29822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69441111     iterations=    17 aa      2.29665         1.32214       -0.308407    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18212349     iterations=    14 aa      1.22424       -0.890994       -0.552986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67383662     iterations=     9 aa     -2.21990       -0.791110E-01    0.754037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57841835     iterations=     8 aa     0.179435E-02    -2.43788       -0.892298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43747357     iterations=    11 aa      1.89353       -0.246525         1.11583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25519973     iterations=    12 aa     -2.11666        0.846833        -1.79289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67648226     iterations=    11 aa     -2.35882         1.66956         1.41508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44271313     iterations=    21 aa     0.121671         1.59468       -0.211890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31330496     iterations=    17 aa    -0.492915E-01    0.526629        -1.69927    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23805833     iterations=    15 aa      1.37123       -0.697080         1.15458    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88238706     iterations=    15 aa     0.554548       -0.649098       -0.233739    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34852766     iterations=     6 aa     0.108217        0.982886         2.05153    
guidesymopt> BEST orientation guidesym value     -20.88238706     for aa     -2.383109240       -0.9887698476         1.059669544     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6719115     RMS=    0.6432031936E-02
guidesymcheck> mean and sd:         0.4571272032        0.3515986166 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8578538265        1.8578538265       -3.1818702421
guidesymcheck> mean and sd:         0.4503282696        0.3355424288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6350621490        2.3800304200       -3.3254970297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64714 E=    -119.346015547796     steps=  100 RMS= 0.46257E-02 Markov E=    -120.671911510776     t=     3901.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64715 E=    -120.633491095277     steps=   85 RMS= 0.61422E-02 Markov E=    -120.671911510776     t=     3901.6
guidesymopt> initial guidesym value for identity orientation=    -20.57006925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05437910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59033479     iterations=     9 aa     0.662406         1.08152       -0.471734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75729703     iterations=    15 aa      1.84558        -1.12788        0.206720    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52289575     iterations=     7 aa     0.181121         2.22563        0.960024E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36522928     iterations=     7 aa     -1.49453        0.297121       -0.536636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50176623     iterations=    11 aa    -0.877717       -0.229041       -0.824814    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05437910     iterations=     8 aa     -1.01705        -1.90544        0.285087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73563224     iterations=    16 aa     -2.33767        0.126056        0.754959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23506669     iterations=    10 aa    -0.835853        0.804322       -0.958909    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50562366     iterations=     7 aa    -0.806564       -0.523183       -0.430590    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05437910     iterations=    12 aa     0.740708        0.667333       -0.186440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17610870     iterations=     8 aa    -0.320043        -2.27139       -0.449012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36522928     iterations=     9 aa    -0.699274        -1.59071         1.58767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75729703     iterations=    21 aa    -0.947649        0.344278        0.694365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41037595     iterations=     9 aa    -0.168223        -1.51630       -0.391555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17610870     iterations=    13 aa      1.20124        -1.92655        0.291346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18605965     iterations=     8 aa    -0.691112        -2.22690         2.05729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75729703     iterations=    12 aa    -0.287582        0.995246        -1.02778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32639163     iterations=     7 aa    -0.688657         2.64611        0.658651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75729703     iterations=    15 aa      1.69992        -1.32715        0.747373E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31355204     iterations=    16 aa     -1.75035       -0.628958         2.12020    
guidesymopt> BEST orientation guidesym value     -21.05437910     for aa     -1.017052319        -1.905444403        0.2850871743     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6334911     RMS=    0.6142165589E-02
guidesymcheck> mean and sd:         0.4178155514        0.3326907566 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4258322776        0.3458518440 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64716 E=    -118.929748600498     steps=   98 RMS= 0.71692E-02 Markov E=    -120.633491095277     t=     3901.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64717 E=    -119.220325165223     steps=   98 RMS= 0.67705E-02 Markov E=    -120.633491095277     t=     3901.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64718 E=    -118.596346204845     steps=  110 RMS= 0.79717E-02 Markov E=    -120.633491095277     t=     3901.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64719 E=    -120.633000886999     steps=   73 RMS= 0.74649E-02 Markov E=    -120.633491095277     t=     3901.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64720 E=    -120.154253629797     steps=  103 RMS= 0.73843E-02 Markov E=    -120.633000886999     t=     3901.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64721 E=    -120.181998375670     steps=   80 RMS= 0.70362E-02 Markov E=    -120.633000886999     t=     3901.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64722 E=    -120.632764099406     steps=   87 RMS= 0.66235E-02 Markov E=    -120.633000886999     t=     3902.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64723 E=    -119.861726411532     steps=  115 RMS= 0.71430E-02 Markov E=    -120.632764099406     t=     3902.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64724 E=    -120.632519875123     steps=   64 RMS= 0.67428E-02 Markov E=    -120.632764099406     t=     3902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64725 E=    -120.633936717909     steps=   80 RMS= 0.65016E-02 Markov E=    -120.632519875123     t=     3902.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64726 E=    -120.005264997133     steps=  101 RMS= 0.76388E-02 Markov E=    -120.633936717909     t=     3902.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64727 E=    -119.681665914870     steps=  101 RMS= 0.68031E-02 Markov E=    -120.633936717909     t=     3902.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64728 E=    -119.630541477946     steps=   77 RMS= 0.61623E-02 Markov E=    -120.633936717909     t=     3902.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64729 E=    -120.632645769512     steps=   66 RMS= 0.76520E-02 Markov E=    -120.633936717909     t=     3902.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64730 E=    -120.216508783423     steps=   68 RMS= 0.53743E-02 Markov E=    -120.632645769512     t=     3902.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64731 E=    -120.633394543469     steps=   82 RMS= 0.65521E-02 Markov E=    -120.632645769512     t=     3902.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64732 E=    -119.599981385471     steps=  191 RMS= 0.70252E-02 Markov E=    -120.633394543469     t=     3902.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64733 E=    -119.432091530301     steps=  190 RMS= 0.75761E-02 Markov E=    -120.633394543469     t=     3902.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64734 E=    -119.675607560466     steps=  121 RMS= 0.66994E-02 Markov E=    -120.633394543469     t=     3902.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64735 E=    -119.785310332825     steps=   85 RMS= 0.67242E-02 Markov E=    -120.633394543469     t=     3902.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64736 E=    -118.990640900347     steps=  112 RMS= 0.77900E-02 Markov E=    -120.633394543469     t=     3902.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64737 E=    -120.122127721307     steps=   66 RMS= 0.76849E-02 Markov E=    -120.633394543469     t=     3902.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64738 E=    -120.632546837613     steps=   59 RMS= 0.71021E-02 Markov E=    -120.633394543469     t=     3902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64739 E=    -120.227193465932     steps=  118 RMS= 0.75154E-02 Markov E=    -120.632546837613     t=     3902.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64740 E=    -119.909558542908     steps=   67 RMS= 0.64033E-02 Markov E=    -120.632546837613     t=     3903.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64741 E=    -119.863158392887     steps=  196 RMS= 0.55499E-02 Markov E=    -120.632546837613     t=     3903.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64742 E=    -119.383259642430     steps=  129 RMS= 0.58049E-02 Markov E=    -120.632546837613     t=     3903.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64743 E=    -118.492572280162     steps=   75 RMS= 0.65313E-02 Markov E=    -120.632546837613     t=     3903.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64744 E=    -120.066713060702     steps=   81 RMS= 0.68671E-02 Markov E=    -120.632546837613     t=     3903.2
guidesymopt> initial guidesym value for identity orientation=    -20.46974495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59225409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34637475     iterations=    10 aa     -2.63269        0.479536        0.797442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91613219     iterations=    15 aa    -0.225942        0.982180        -1.10100    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92998475     iterations=    13 aa      2.47333        -1.48857         1.56063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59225409     iterations=    10 aa     0.436035         2.16577        0.525192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34547432     iterations=     8 aa     0.382211         1.39055         2.19482    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92998475     iterations=     7 aa     0.938488        0.430875       -0.825785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24172672     iterations=    11 aa    -0.257409        0.452396       -0.720763    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92998475     iterations=    18 aa      1.14370        -1.05653        -2.84452    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70597515     iterations=     9 aa      2.05393       -0.587221        0.709581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24622447     iterations=    10 aa     -1.04329         2.04982         1.65742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24622447     iterations=    13 aa      1.54145         1.04900       -0.182399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63232929     iterations=    13 aa     -1.17056         1.40588        -1.46854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39530722     iterations=    12 aa     -1.54304         2.33825       -0.364654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16576244     iterations=     8 aa    -0.209692        -3.03650        -1.19381    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24172672     iterations=    13 aa    -0.863777E-01    0.549498        -1.42577    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00111049     iterations=     8 aa     0.250433       -0.907964        -1.00067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35315754     iterations=    10 aa     0.519201        -2.39203         1.81432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35315754     iterations=     6 aa     -1.88899        0.159310       -0.519365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19094836     iterations=    12 aa      2.36996        -1.31819         1.04580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27132951     iterations=     8 aa      1.94588        0.739341        -1.93398    
guidesymopt> BEST orientation guidesym value     -21.00111049     for aa     0.2504330843       -0.9079637068        -1.000671140     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0667131     RMS=    0.6867091641E-02
guidesymcheck> mean and sd:         0.4965778436        0.5065080021 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        2.0755281030        2.0755281030       -3.0872249616
      46        2.9263703001        2.9263703001       -3.8076170026
guidesymcheck> suggest replacing atom       46 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64745 E=     -120.0646547450 steps=   47 RMS= 0.66435E-02                               t=     3903.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64746 E=     -120.0703074586 steps=   79 RMS= 0.66519E-02                               t=     3903.4
guidesymcheck> mean and sd:         0.5043538114        0.5158600411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        3.3155383804        6.2419086804       -3.7972515846
guidesymcheck> new minimum improves the energy from     -120.0667131     to     -120.0703075    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64747 E=    -120.064973110006     steps=   56 RMS= 0.77642E-02 Markov E=    -120.070307458590     t=     3903.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64748 E=    -119.480298749393     steps=  139 RMS= 0.75672E-02 Markov E=    -120.064973110006     t=     3903.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64749 E=    -120.068421498973     steps=   55 RMS= 0.73500E-02 Markov E=    -120.064973110006     t=     3903.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64750 E=    -120.066548471385     steps=   87 RMS= 0.77974E-02 Markov E=    -120.068421498973     t=     3903.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64751 E=    -119.759083106016     steps=   75 RMS= 0.79438E-02 Markov E=    -120.068421498973     t=     3903.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64752 E=    -119.483158570058     steps=   97 RMS= 0.74588E-02 Markov E=    -120.068421498973     t=     3903.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64753 E=    -117.947933919670     steps=   95 RMS= 0.76704E-02 Markov E=    -120.068421498973     t=     3903.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64754 E=    -119.718375710426     steps=   97 RMS= 0.69555E-02 Markov E=    -120.068421498973     t=     3903.8
guidesymopt> initial guidesym value for identity orientation=    -20.62912856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64024799    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96513242     iterations=    23 aa    -0.738378        0.622099        0.717995E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87879280     iterations=    14 aa     0.150055         2.37382       -0.867201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17477971     iterations=    14 aa      1.86530        0.215578        0.461018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14274776     iterations=     8 aa     0.731756         1.95510         1.32212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19930373     iterations=     7 aa      1.20512       -0.815749       -0.543444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87879280     iterations=     8 aa    -0.977890         2.01981       -0.342792    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68061478     iterations=    12 aa    -0.304896       -0.947211         1.04461    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96513242     iterations=     9 aa     -1.02505        -2.33203        -1.26488    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64024799     iterations=     9 aa     0.289509E-01    0.229036E-01    -2.75628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52535406     iterations=    11 aa    -0.155158       -0.723406        -1.19048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87879280     iterations=    11 aa     0.232032       -0.931259       -0.963641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30654616     iterations=    16 aa     0.669297        0.223672       -0.655245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68061478     iterations=    26 aa      2.32608       -0.610132        -1.00003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64024799     iterations=     7 aa     0.123101E-01    0.275509E-01    -1.79380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87879280     iterations=    11 aa    -0.885241E-01    -1.02859        -1.56695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29757311     iterations=    16 aa    -0.904161         2.09564        -1.53739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44563805     iterations=    12 aa     -1.56483        -2.14629         1.98559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87879280     iterations=     9 aa    -0.953854E-01    -1.02986        -1.57873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82408650     iterations=     9 aa    -0.365118        -2.28217        0.548031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60110047     iterations=    15 aa    -0.677477         2.19273        0.555294    
guidesymopt> BEST orientation guidesym value     -20.96513242     for aa    -0.7383776820        0.6220993778        0.7179949895E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7183757     RMS=    0.6955549126E-02
guidesymcheck> mean and sd:         0.4582035746        0.3746739194 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.8313010720        1.8313010720       -3.4098841278
guidesymcheck> mean and sd:         0.4715229631        0.4148999150 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.1365721986        2.6971793649       -3.1463653920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64755 E=    -118.861197094546     steps=  135 RMS= 0.74603E-02 Markov E=    -119.718375710426     t=     3903.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64756 E=    -119.415309403781     steps=  126 RMS= 0.64511E-02 Markov E=    -119.718375710426     t=     3903.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64757 E=    -119.288703255894     steps=   94 RMS= 0.54414E-02 Markov E=    -119.718375710426     t=     3904.0
guidesymopt> initial guidesym value for identity orientation=    -20.53320654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10973563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43371723     iterations=    12 aa      1.96103       -0.285260         1.13653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17318156     iterations=    10 aa    -0.336063       -0.271146E-01     1.04064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84316328     iterations=     9 aa    -0.602056       -0.772111        0.211702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47543055     iterations=     9 aa     -2.49127       -0.119662E-01     1.80499    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84316328     iterations=    11 aa    -0.145581         2.32404        0.921633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28667829     iterations=    10 aa    -0.528573E-01    0.881330       -0.601264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18958597     iterations=     7 aa     -1.12115        0.513858         1.67428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48011416     iterations=     7 aa      1.37662       -0.236616        0.743939E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21931162     iterations=    16 aa      1.64654       -0.828278       -0.430313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55874519     iterations=     9 aa     -2.42606         2.03968       -0.349933E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99116778     iterations=    10 aa      2.29952        0.732661         1.16138    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35143099     iterations=     8 aa    -0.359035         1.76945        -2.77794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44029131     iterations=    10 aa     -1.94887        0.516925E-01   -0.319515E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45275841     iterations=     8 aa      1.12408       -0.260689       -0.835329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47543055     iterations=    12 aa    -0.831660         1.73150        0.526688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99116778     iterations=    10 aa    -0.988001        0.311060        0.837981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49818742     iterations=    15 aa    -0.541091         1.90561       -0.403349    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10973563     iterations=    11 aa     -2.39355        0.778227        0.552695    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47543055     iterations=    10 aa     -2.36623        0.289325         1.70124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99116778     iterations=     9 aa      2.24457         1.09491         1.28382    
guidesymopt> BEST orientation guidesym value     -21.10973563     for aa     -2.393552229        0.7782274172        0.5526954086     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.2887033     RMS=    0.5441408973E-02
guidesymcheck> mean and sd:         0.5279005288        0.5777259944 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        3.3253971325        3.3253971325       -3.2669982349
guidesymcheck> mean and sd:         0.4860325594        0.5069331521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.4778180471        3.7495464564       -3.8243207239
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64758 E=    -119.709981774874     steps=  175 RMS= 0.65242E-02 Markov E=    -119.288703255894     t=     3904.1
guidesymopt> initial guidesym value for identity orientation=    -20.07107871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61755589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45893322     iterations=    10 aa     0.716665       -0.652101E-01     1.34932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42934648     iterations=     9 aa     -1.10925       -0.607663         2.13736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17231971     iterations=     6 aa     0.293506         1.92703         1.89570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93029063     iterations=     9 aa    -0.670900        -2.72007       -0.380206    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12324984     iterations=    14 aa     -2.96098       -0.499181       -0.125031    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45893322     iterations=     7 aa     0.174492       -0.671667        -1.00682    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42934648     iterations=    15 aa     -1.10190       -0.661917         2.20479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20131897     iterations=    21 aa     0.548638        -1.75401        -2.16707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07967096     iterations=    16 aa      1.29314        -1.28402        0.669823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30144338     iterations=    11 aa      1.25434       -0.923867         1.86064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31818121     iterations=    10 aa     -1.09843        -1.59440        0.355277    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61755589     iterations=     9 aa     -1.77484        -1.45484       -0.240218    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48400511     iterations=    19 aa     0.811503         1.39966        -2.24306    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61755589     iterations=    16 aa     0.678512        0.539113       -0.461201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17231971     iterations=    16 aa     -1.54758        0.541777       -0.749892    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.67265158     iterations=    10 aa     0.155637         2.36716        0.708257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43785487     iterations=     9 aa     -1.68246       -0.353262        -2.23474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39579667     iterations=    11 aa     -1.81214        0.622418         1.68178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61755589     iterations=    12 aa     0.167815        0.872181        0.867364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93029063     iterations=    10 aa    -0.435220E-01    0.420143       -0.706847    
guidesymopt> BEST orientation guidesym value     -20.67265158     for aa     0.1556369810         2.367155057        0.7082566506     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7099818     RMS=    0.6524157909E-02
guidesymcheck> mean and sd:         0.5028856017        0.4152467638 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.3479689751        2.3479689751       -3.1150777536
guidesymcheck> mean and sd:         0.5056514191        0.4539631866 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        2.0820701854        2.5717621975       -3.5323983309
      48        2.7857255706        3.0248405312       -3.8021566115
guidesymcheck> suggest replacing atom       48 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64759 E=     -119.0227841277 steps=   57 RMS= 0.65007E-02                               t=     3904.2
guidesymcheck> suggest replacing atom       46 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64760 E=     -118.9530833370 steps=   72 RMS= 0.77090E-02                               t=     3904.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64761 E=    -118.952381531237     steps=  113 RMS= 0.70710E-02 Markov E=    -119.709981774874     t=     3904.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64762 E=    -119.414844841545     steps=  108 RMS= 0.60926E-02 Markov E=    -119.709981774874     t=     3904.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64763 E=    -119.565159906580     steps=  159 RMS= 0.61923E-02 Markov E=    -119.709981774874     t=     3904.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64764 E=    -119.001114077528     steps=  118 RMS= 0.67342E-02 Markov E=    -119.709981774874     t=     3904.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64765 E=    -119.826977770540     steps=  167 RMS= 0.71793E-02 Markov E=    -119.709981774874     t=     3904.6
guidesymopt> initial guidesym value for identity orientation=    -20.46845358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63292141    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90708726     iterations=    15 aa     0.908136E-01     1.05322        0.998740    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72570025     iterations=     6 aa      1.36978        0.744568        0.630129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38328412     iterations=     8 aa     0.228720         2.68012        0.925201    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00400096     iterations=    12 aa      2.24147        0.632786       -0.553938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55043315     iterations=     8 aa     0.339754        0.474640         1.82442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97969098     iterations=    11 aa      2.56997       -0.536322        -1.21235    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68278270     iterations=    14 aa     -1.99995        0.848480        0.450964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90708726     iterations=     6 aa     -2.23651       -0.385820       -0.867849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90708726     iterations=    29 aa      1.25531        -2.11824         1.25098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22571560     iterations=    18 aa    -0.738522         1.83491       -0.232535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47062952     iterations=     7 aa     -1.71245        0.523515         1.57339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81759132     iterations=     9 aa      1.20273        -2.03294       -0.294777    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90708726     iterations=    18 aa     -2.24453       -0.362109       -0.879173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43989786     iterations=    15 aa    -0.466622        0.333861         2.70142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89409319     iterations=    11 aa     -2.28376        -1.81514        -1.63362    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00400096     iterations=     8 aa     -1.00869        0.677024        -2.55728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47062952     iterations=     9 aa    -0.104567         1.54827       -0.283021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55043315     iterations=    15 aa     0.358158        0.448801         1.72297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43989786     iterations=    10 aa     0.474476        0.842900E-01    -1.90485    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57373401     iterations=    15 aa      2.26685        0.612292        0.531909    
guidesymopt> BEST orientation guidesym value     -21.00400096     for aa      2.241470516        0.6327864420       -0.5539375492     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8269778     RMS=    0.7179254714E-02
guidesymcheck> mean and sd:         0.5164391359        0.4842426551 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.3042512856        2.3042512856       -3.3180638813
guidesymcheck> mean and sd:         0.4772050526        0.4507663729 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.3938946762        2.4249029330       -3.6990078623
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64766 E=    -119.085128768242     steps=   87 RMS= 0.55619E-02 Markov E=    -119.826977770540     t=     3904.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64767 E=    -120.036320645104     steps=   80 RMS= 0.73451E-02 Markov E=    -119.826977770540     t=     3904.8
guidesymopt> initial guidesym value for identity orientation=    -20.44066835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47998694    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70897314     iterations=    10 aa     -2.38044        0.222634        -1.13588    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75358078     iterations=    13 aa     0.161982E-01     2.35586        0.749614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24885190     iterations=    18 aa      1.63300         1.27654        0.586961    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77340204     iterations=    21 aa      1.99591       -0.932352        0.296745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47998694     iterations=    12 aa     0.435077E-01   -0.100339E-01    -1.22117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35594850     iterations=    13 aa     0.159679        0.380995        0.283164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32232495     iterations=    23 aa     0.461125       -0.538054        0.539891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63823692     iterations=    22 aa    -0.117819         2.27744       -0.842982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76244305     iterations=    10 aa    -0.850015       -0.577927       -0.869576    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77340204     iterations=    10 aa    -0.246689        0.984499        -1.14811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59874470     iterations=     8 aa      1.37669        0.785662        0.685725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34779190     iterations=    19 aa     0.285813E-01     1.57234       -0.434878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60955889     iterations=     9 aa     0.328893         1.46154         2.04432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76244305     iterations=    12 aa    -0.992997       -0.397820        -1.26063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24885190     iterations=     9 aa    -0.832247         1.07030        -1.93202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32727290     iterations=    12 aa     -1.51923       -0.330767         1.43234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75358078     iterations=    21 aa    -0.843148       -0.385359       -0.777476    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77340204     iterations=    23 aa      1.53915         2.47482         1.49109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70897314     iterations=    13 aa     0.220085         1.01070        0.749162    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77340204     iterations=    13 aa     0.590367        -2.19333       -0.670085    
guidesymopt> BEST orientation guidesym value     -20.77340204     for aa    -0.2466886596        0.9844986283        -1.148111988     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0363206     RMS=    0.7345057369E-02
guidesymcheck> mean and sd:         0.4643265722        0.2982516441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.6569178205        1.6569178205       -3.8131662813
guidesymcheck> mean and sd:         0.4737987388        0.3015231183 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3840551099        2.1116490705       -3.5379316324
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64768 E=    -119.762801330502     steps=  130 RMS= 0.75214E-02 Markov E=    -120.036320645104     t=     3904.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64769 E=    -120.370011926273     steps=   89 RMS= 0.56452E-02 Markov E=    -120.036320645104     t=     3904.9
guidesymopt> initial guidesym value for identity orientation=    -20.28289692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85201220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85201220     iterations=    14 aa      2.32005        0.496048        0.960877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16857202     iterations=     7 aa      2.39192       -0.284270       -0.469859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59113316     iterations=    15 aa      1.17107       -0.857281E-02    -1.71261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41742414     iterations=     7 aa     -2.67589       -0.660906       -0.416512    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85201220     iterations=    21 aa     0.452479        -2.24810       -0.751989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61838126     iterations=    19 aa     0.196893E-02    -1.11021        -1.48457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43289991     iterations=     9 aa      1.45613        0.819227        -1.64573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10034125     iterations=    13 aa     0.187833       -0.329267        0.348017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59113316     iterations=     7 aa    -0.410392         1.10975         1.76985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59113316     iterations=    10 aa    -0.324448         1.11155         1.64673    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21195308     iterations=     8 aa     -1.23544         1.72546        0.890142    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79872886     iterations=    10 aa     0.409870        -1.03196         1.91495    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59113316     iterations=    11 aa    -0.615777         1.08933         2.04705    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85201220     iterations=    14 aa     0.789767        -2.10495       -0.583842    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85201220     iterations=    13 aa     -1.00670        -2.37567        -1.28245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36829748     iterations=     7 aa      2.48739        -1.48640       -0.648623    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.85201220     iterations=    16 aa    -0.658852        0.696015       -0.232478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59113316     iterations=    20 aa      1.25092       -0.480929        -2.32798    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85201220     iterations=    14 aa     -1.05573       -0.151314         1.51794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61838126     iterations=    21 aa     -2.17745        0.411206        0.646974    
guidesymopt> BEST orientation guidesym value     -20.85201220     for aa     -1.006703542        -2.375667186        -1.282446622     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3700119     RMS=    0.5645186423E-02
guidesymcheck> mean and sd:         0.4732094197        0.3219432536 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4982720700        1.4982720700       -3.3859421319
guidesymcheck> mean and sd:         0.4580636487        0.3355218046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8966711502        2.4890460523       -3.7758777890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64770 E=    -119.112844694549     steps=  105 RMS= 0.67910E-02 Markov E=    -120.370011926273     t=     3905.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64771 E=    -120.237014724302     steps=  130 RMS= 0.69974E-02 Markov E=    -120.370011926273     t=     3905.1
guidesymopt> initial guidesym value for identity orientation=    -20.12449292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17377156    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69565285     iterations=    11 aa     0.773548        -1.30132        -2.05479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01693806     iterations=     9 aa      1.21025         1.18669         2.08852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08864808     iterations=    16 aa     -3.00095        0.775856E-01    0.614167E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17377156     iterations=    14 aa      2.94234         1.07718        0.149914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26404967     iterations=     8 aa      1.65683       -0.300529         2.27785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62666756     iterations=     7 aa     0.276350         1.22476        -2.80178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57643907     iterations=    11 aa     -1.06572        0.382519        -2.25056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07697871     iterations=     9 aa     0.739245        0.300980        0.460125    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44484954     iterations=    10 aa      1.37939        -1.25652         1.17528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51834470     iterations=    22 aa     0.767697        -1.26806         2.56079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98180756     iterations=     8 aa      2.02650        0.386053        -1.66050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08101826     iterations=    14 aa      2.33173        -1.90493        0.621405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44484954     iterations=    12 aa      2.32096       -0.732546E-01     2.01358    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78174466     iterations=     9 aa    -0.351718        0.973731        -1.00725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54330287     iterations=    23 aa     -1.41695        -1.34131       -0.227816E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34819713     iterations=     6 aa     0.906315        0.345182         2.04699    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51834470     iterations=    24 aa     -1.13013        0.809728E-01    -1.29989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30422397     iterations=     7 aa     -1.66332        -1.69155        -1.66916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14453869     iterations=     8 aa      1.10195         1.06712       -0.608055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54330287     iterations=    18 aa      1.14604        0.425678       -0.735424    
guidesymopt> BEST orientation guidesym value     -20.78174466     for aa    -0.3517177293        0.9737309109        -1.007246977     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2370147     RMS=    0.6997407873E-02
guidesymcheck> mean and sd:         0.4602674999        0.3200158943 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4377330927        1.4377330927       -3.5529824541
guidesymcheck> mean and sd:         0.4491310498        0.2886762751 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64772 E=    -120.280216681862     steps=   70 RMS= 0.51655E-02 Markov E=    -120.237014724302     t=     3905.2
guidesymopt> initial guidesym value for identity orientation=    -20.29541026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77807834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55380300     iterations=    10 aa     -2.27767       -0.585923        -1.99962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26967165     iterations=    31 aa     -2.79296        -1.16986         2.01525    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31766043     iterations=    14 aa      2.67896        -1.63374        0.168603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72256766     iterations=    14 aa     0.507233         1.37732         1.84092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34211698     iterations=    13 aa     -3.00037        -1.07439        0.280866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56339626     iterations=    13 aa     -2.46735       -0.356981       -0.847757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41876740     iterations=     8 aa     -1.71990        -1.04890       -0.834083E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23074756     iterations=     9 aa     -2.69962        0.234019        0.445298E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36014728     iterations=     9 aa     0.743822         1.61938        -2.01844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44954036     iterations=    12 aa      1.69507        -1.62784        -1.71625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69806466     iterations=     9 aa    -0.165276         2.03303         2.46141    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60647545     iterations=     9 aa     0.213399         2.26419       -0.920825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68146685     iterations=    13 aa     -1.12160       -0.132426       -0.972969    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26967165     iterations=    12 aa    -0.346285         1.85697        0.296508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73910164     iterations=     8 aa     -2.56752       -0.696679         1.16328    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35495849     iterations=    11 aa      1.91248        -1.39931        0.487055    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77807834     iterations=    18 aa    -0.389605        0.940051       -0.924492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56339626     iterations=     9 aa    -0.802113        0.772143         2.48028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55380300     iterations=    21 aa     -1.54310        -1.29834        -1.51437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72256766     iterations=    12 aa    -0.958696        -1.91797         1.24711    
guidesymopt> BEST orientation guidesym value     -20.77807834     for aa     -1.018986513        0.1214826874         1.016154494     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2802167     RMS=    0.5165458311E-02
guidesymcheck> mean and sd:         0.4817579924        0.3327901148 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.4873194362        1.4873194362       -3.5012720268
guidesymcheck> mean and sd:         0.4993968887        0.3448765677 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64773 E=    -118.646248146335     steps=  133 RMS= 0.71696E-02 Markov E=    -120.280216681862     t=     3905.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64774 E=    -120.548183831813     steps=  136 RMS= 0.63795E-02 Markov E=    -120.280216681862     t=     3905.4
guidesymopt> initial guidesym value for identity orientation=    -20.09527632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75552229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73041892     iterations=    10 aa     0.799037        -1.50244        -1.79023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73041892     iterations=    10 aa      1.41637        0.220012E-01   -0.404556E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62781588     iterations=    10 aa     -1.11420        0.155654        -1.81548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55873765     iterations=    10 aa     -1.62183        0.138282         2.03747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71515062     iterations=    19 aa     -1.34780        0.313754        -1.88588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31500692     iterations=     7 aa     0.735519        -1.48818         1.45586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71515062     iterations=    12 aa      2.20743       -0.286727        -1.20597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73041892     iterations=     9 aa    -0.237232E-01     2.01596         2.35316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55873765     iterations=     7 aa     0.361376        -1.81447       -0.766585E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86444342     iterations=    10 aa      1.28911        -1.76241       -0.254527    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86444342     iterations=    19 aa      1.58493        -1.48600       -0.424908E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55873765     iterations=    12 aa     -2.84044        0.149097        -2.04643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21729413     iterations=     8 aa      1.60417       -0.216284         1.25620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21729413     iterations=     9 aa    -0.514793        -1.60774        -1.50852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75252955     iterations=     6 aa     0.389632       -0.763060       -0.130094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60347793     iterations=    25 aa    -0.983947        0.749451         2.43881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75552229     iterations=    11 aa      2.30669         1.00514        0.669758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39500228     iterations=    12 aa     -2.03840         1.11473        -1.60684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71515062     iterations=    10 aa    -0.222190E-01    -1.24002         1.22333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36882100     iterations=    10 aa     0.214117       -0.407813         2.16461    
guidesymopt> BEST orientation guidesym value     -20.86444342     for aa      1.584934835        -1.486000596       -0.4249080802E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5481838     RMS=    0.6379485915E-02
guidesymcheck> mean and sd:         0.4461922616        0.2957361650 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3930605156        1.3930605156       -3.5188792380
guidesymcheck> mean and sd:         0.4541692489        0.3058622698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.4909647825        1.5761953880       -3.3344911473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64775 E=    -120.548790175262     steps=   70 RMS= 0.72025E-02 Markov E=    -120.548183831813     t=     3905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64776 E=    -119.209592682983     steps=  144 RMS= 0.60920E-02 Markov E=    -120.548790175262     t=     3905.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64777 E=    -119.057300257005     steps=  161 RMS= 0.78632E-02 Markov E=    -120.548790175262     t=     3905.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64778 E=    -120.261612921714     steps=   90 RMS= 0.62491E-02 Markov E=    -120.548790175262     t=     3905.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64779 E=    -119.832441019947     steps=   86 RMS= 0.56708E-02 Markov E=    -120.548790175262     t=     3905.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64780 E=    -120.460682405102     steps=   57 RMS= 0.71218E-02 Markov E=    -120.548790175262     t=     3905.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64781 E=    -119.733844079898     steps=  113 RMS= 0.53790E-02 Markov E=    -120.548790175262     t=     3905.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64782 E=    -120.437407884020     steps=   92 RMS= 0.61999E-02 Markov E=    -120.548790175262     t=     3905.9
guidesymopt> initial guidesym value for identity orientation=    -20.22095477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01945053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66708445     iterations=    10 aa     -1.15460        0.403935        -1.77477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51422722     iterations=    14 aa     -2.52576        0.922938E-01    0.746359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21803491     iterations=    11 aa      1.40384        0.528514         1.52602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53625027     iterations=     9 aa     -1.98184         1.83855       -0.950036    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67228540     iterations=    26 aa     -2.04779         1.17743        -1.27060    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23920552     iterations=    10 aa      1.13023       -0.590470         1.43899    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01945053     iterations=    14 aa      1.66571        -1.39883        0.115607E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68282014     iterations=     7 aa     -1.82606       -0.620617       -0.551469    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51422722     iterations=    15 aa      2.37124         1.77222        -1.18169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33165014     iterations=    15 aa    -0.544086E-01   -0.221339       -0.973710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41578829     iterations=    13 aa    -0.389971         1.21605        0.500119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33139393     iterations=    12 aa    -0.740170         1.80102        -2.11726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66708445     iterations=    10 aa      2.22293       -0.431393       -0.979976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38771271     iterations=     7 aa     -1.69555        -1.02459        -1.36991    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21803491     iterations=     6 aa     -1.80818        -1.10228         1.47415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66580398     iterations=    17 aa     -1.82611        0.335084       -0.359193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81658023     iterations=    12 aa    -0.475447        -1.00911         2.81587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35924739     iterations=    14 aa    -0.621054         1.49694        0.453778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37643829     iterations=    13 aa      2.93818        -1.31659        0.133140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67228540     iterations=    18 aa     -2.00356       -0.571455       -0.384378    
guidesymopt> BEST orientation guidesym value     -21.01945053     for aa    -0.5599413458        0.7994333242       -0.4622203109     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4374079     RMS=    0.6199904945E-02
guidesymcheck> mean and sd:         0.4311963672        0.2795366568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4782569116        1.4782569116       -3.8069957909
guidesymcheck> mean and sd:         0.4275604887        0.2931547215 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6711569905        2.5437967299       -3.5055089993
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64783 E=    -120.039303382568     steps=   80 RMS= 0.65742E-02 Markov E=    -120.437407884020     t=     3906.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64784 E=    -119.872867749319     steps=   63 RMS= 0.68359E-02 Markov E=    -120.437407884020     t=     3906.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64785 E=    -119.071211783638     steps=   62 RMS= 0.79347E-02 Markov E=    -120.437407884020     t=     3906.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64786 E=    -119.392283006942     steps=  109 RMS= 0.49031E-02 Markov E=    -120.437407884020     t=     3906.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64787 E=    -119.502664436832     steps=   99 RMS= 0.76143E-02 Markov E=    -120.437407884020     t=     3906.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64788 E=    -119.987595074644     steps=  136 RMS= 0.61085E-02 Markov E=    -120.437407884020     t=     3906.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64789 E=    -120.019827415298     steps=   93 RMS= 0.64126E-02 Markov E=    -120.437407884020     t=     3906.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64790 E=    -118.782878701359     steps=  102 RMS= 0.67347E-02 Markov E=    -120.437407884020     t=     3906.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64791 E=    -119.415262350835     steps=   77 RMS= 0.78271E-02 Markov E=    -120.437407884020     t=     3906.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64792 E=    -120.070722463338     steps=  130 RMS= 0.73380E-02 Markov E=    -120.437407884020     t=     3906.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64793 E=    -120.413534733589     steps=   66 RMS= 0.79309E-02 Markov E=    -120.437407884020     t=     3906.5
guidesymopt> initial guidesym value for identity orientation=    -20.21109429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97027820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30689343     iterations=    10 aa     -2.64917       -0.665392       -0.348972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66944968     iterations=     8 aa     -2.12514        -1.51924         1.54127    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36081983     iterations=    11 aa     -2.64699         1.06140        0.185549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96132641     iterations=    18 aa      1.46035        -1.98881       -0.529620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59067732     iterations=    19 aa     0.735158        0.682928        0.341765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59067732     iterations=     6 aa     0.332027         1.02436         1.26600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18218133     iterations=    12 aa      2.35428       -0.664144E-01   -0.240439    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97027820     iterations=    11 aa     -1.06050       -0.639402         2.25240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54556956     iterations=    14 aa     0.240204        -1.90690       -0.325394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60977300     iterations=    19 aa    -0.771097       -0.709481        0.213513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54849148     iterations=    17 aa    -0.396598E-01     2.48449       -0.623297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47693568     iterations=    12 aa      1.33327        -1.08425         1.20387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55286318     iterations=    11 aa      2.41508        -1.57038         1.41011    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97027820     iterations=     8 aa    -0.160453         1.02869        -1.30360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77865622     iterations=    26 aa    -0.804704        0.774918       -0.530146    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54167045     iterations=    13 aa     0.654363        0.357046       -0.307098    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56048838     iterations=    19 aa     0.124121        -1.19254         1.16662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62907593     iterations=    11 aa    -0.678164        -1.79251       -0.535187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46701329     iterations=     9 aa     0.133179        -2.97307       -0.557677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48563922     iterations=     9 aa      1.89971        0.331680       -0.639654    
guidesymopt> BEST orientation guidesym value     -20.97027820     for aa     -1.060498374       -0.6394018355         2.252403704     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4135347     RMS=    0.7930904745E-02
guidesymcheck> mean and sd:         0.4443838581        0.2945162199 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.3933162323        1.3933162323       -3.7936864352
      54        1.4411493682        1.4411493682       -2.8264081396
guidesymcheck> suggest replacing atom       54 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64794 E=     -120.2648840651 steps=   84 RMS= 0.68320E-02                               t=     3906.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64795 E=     -120.9319695019 steps=  186 RMS= 0.78679E-02                               t=     3906.7
guidesymcheck> mean and sd:         0.4238264571        0.2796526806 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.2663644504        1.3582472924       -3.1622128427
      56        1.6339969902        2.4739838416       -3.5187508592
guidesymcheck> suggest replacing atom       56 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64796 E=     -119.8486100328 steps=  126 RMS= 0.71277E-02                               t=     3906.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64797 E=     -120.3613861042 steps=   91 RMS= 0.65933E-02                               t=     3906.8
guidesymcheck> new minimum improves the energy from     -120.4135347     to     -120.9319695    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64798 E=    -120.979262756662     steps=   71 RMS= 0.70567E-02 Markov E=    -120.931969501914     t=     3906.9
guidesymopt> initial guidesym value for identity orientation=    -20.13817904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72792312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39795419     iterations=     9 aa      2.74755        0.341360        0.213674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46339694     iterations=     9 aa      1.84699       -0.201553         2.10895    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76845784     iterations=     6 aa      1.29622       -0.576662       -0.681776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58482731     iterations=    12 aa     0.601141        0.255422       -0.482511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38749377     iterations=    25 aa     0.742321         2.88929        0.200618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46339694     iterations=     8 aa    -0.685638        -1.32575       -0.962173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71625639     iterations=    11 aa    -0.763165         2.07985       -0.414490    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76845784     iterations=    11 aa    -0.409537E-01    -2.01658        -2.43193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54544970     iterations=    17 aa     -1.15028        -1.89425       -0.154183    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76845784     iterations=    12 aa     -1.28587         1.42434        -1.17196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36760694     iterations=     8 aa     -1.22941        0.330462         2.02011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58482731     iterations=     7 aa     -1.22545        -2.21152        0.339914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60563447     iterations=    14 aa    -0.815173         1.03508         1.07554    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41153137     iterations=    12 aa     0.779081        -1.75340         2.41693    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90695601     iterations=    11 aa     0.748785         1.15058        -2.47585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58482731     iterations=    11 aa     -1.86101         2.30500       -0.992163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76845784     iterations=    10 aa     -1.56435        0.932291       -0.761905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63228674     iterations=    12 aa    -0.533036         2.20752       -0.738772E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50216758     iterations=    11 aa     0.828510        -1.03208         2.57270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63228674     iterations=    10 aa     0.215557E-01   -0.882523       -0.528235    
guidesymopt> BEST orientation guidesym value     -20.90695601     for aa     0.7487852058         1.150578801        -2.475847946     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9792628     RMS=    0.7056717344E-02
guidesymcheck> mean and sd:         0.4603016978        0.3251899844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6488069878        1.6488069878       -3.2181130558
guidesymcheck> mean and sd:         0.4358322816        0.2991740826 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.3802758530        2.1503673166       -3.3996764287
      46        1.4875537635        2.4157730258       -3.4689050295
guidesymcheck> suggest replacing atom       46 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64799 E=     -119.2004846339 steps=   73 RMS= 0.79275E-02                               t=     3906.9
guidesymcheck> suggest replacing atom       56 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64800 E=     -120.6760391454 steps=   84 RMS= 0.68473E-02                               t=     3907.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64801 E=    -120.481669095487     steps=   72 RMS= 0.79289E-02 Markov E=    -120.979262756662     t=     3907.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64802 E=    -120.427450827925     steps=   71 RMS= 0.69288E-02 Markov E=    -120.979262756662     t=     3907.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64803 E=    -120.622944809610     steps=  119 RMS= 0.52899E-02 Markov E=    -120.979262756662     t=     3907.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64804 E=    -119.908095985672     steps=   86 RMS= 0.70029E-02 Markov E=    -120.979262756662     t=     3907.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64805 E=    -120.493378288067     steps=   73 RMS= 0.51802E-02 Markov E=    -120.979262756662     t=     3907.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64806 E=    -120.090244610331     steps=   97 RMS= 0.68421E-02 Markov E=    -120.979262756662     t=     3907.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64807 E=    -120.942293399761     steps=   72 RMS= 0.73455E-02 Markov E=    -120.979262756662     t=     3907.3
guidesymopt> initial guidesym value for identity orientation=    -20.01675675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16524904    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16524904     iterations=     9 aa      2.26387        0.918316         1.25412    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50801720     iterations=    13 aa     -1.73367        0.409885       -0.157763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54916939     iterations=    12 aa     0.834647        0.983052E-01     1.76832    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.16524904     iterations=     9 aa      1.92478       -0.941538        0.374503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54916939     iterations=    12 aa    -0.110378       -0.822638        -1.69240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45431922     iterations=     8 aa    -0.218227        -1.44500         1.61942    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50801720     iterations=     9 aa      1.21318        0.832315         1.20171    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35373325     iterations=    11 aa     -1.90603        0.891845         1.85223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37166709     iterations=    11 aa     0.375466        0.801570         1.00232    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30147843     iterations=    10 aa      1.02912         2.07562        -1.21137    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16524904     iterations=     9 aa      2.13761       -0.476975        0.644324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33083690     iterations=     9 aa     -2.40757        0.549975E-01    -1.01284    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39089622     iterations=    15 aa    -0.627619        -2.59068        0.379844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25517485     iterations=     7 aa     0.265956        0.834443        -1.30275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37166709     iterations=    15 aa     -2.29037       -0.440642       -0.416443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08685499     iterations=    17 aa     -1.34481       -0.829208        -1.90431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50801720     iterations=    12 aa      1.32051       -0.351803       -0.231154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72871385     iterations=    17 aa     -1.34223        -2.37379        -1.05541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54916939     iterations=    10 aa     0.951316         2.50216       -0.918793    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16524904     iterations=    20 aa      1.97976       -0.841335        0.436252    
guidesymopt> BEST orientation guidesym value     -21.16524904     for aa      2.161849005         1.367725083         1.394734505     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9422934     RMS=    0.7345549026E-02
guidesymcheck> mean and sd:         0.4122994367        0.3273172542 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.5920773992        1.5920773992       -3.6779826245
guidesymcheck> mean and sd:         0.3961138852        0.2835246781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64808 E=    -119.823228539106     steps=   70 RMS= 0.52478E-02 Markov E=    -120.942293399761     t=     3907.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64809 E=    -120.624347837436     steps=   80 RMS= 0.58976E-02 Markov E=    -120.942293399761     t=     3907.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64810 E=    -119.054908827829     steps=  118 RMS= 0.55834E-02 Markov E=    -120.942293399761     t=     3907.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64811 E=    -119.968366128117     steps=  136 RMS= 0.62985E-02 Markov E=    -120.942293399761     t=     3907.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64812 E=    -119.877744567936     steps=   77 RMS= 0.79576E-02 Markov E=    -120.942293399761     t=     3907.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64813 E=    -120.739001317699     steps=   80 RMS= 0.66418E-02 Markov E=    -120.942293399761     t=     3907.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64814 E=    -120.467390602220     steps=   63 RMS= 0.76977E-02 Markov E=    -120.942293399761     t=     3907.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64815 E=    -121.412245003546     steps=   62 RMS= 0.68432E-02 Markov E=    -120.942293399761     t=     3907.8
guidesymopt> initial guidesym value for identity orientation=    -19.87917765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98016743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28361504     iterations=    11 aa      1.09728        -2.52487         1.22642    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18622904     iterations=    12 aa     0.448292       -0.513714        0.299454E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97592357     iterations=     9 aa     -1.08858       -0.965379        -1.58966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07175185     iterations=     8 aa     -1.74979       -0.362575        0.412352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21135454     iterations=     9 aa     0.605239         2.48015       -0.892214    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01888321     iterations=     8 aa     -1.52762         1.13430        0.187458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98136930     iterations=    17 aa     0.980954         1.78398        -1.80966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95992175     iterations=     9 aa      2.03342         1.15942        0.162911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21733969     iterations=     8 aa     -2.69860       -0.383639       -0.323725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99771983     iterations=    10 aa     -2.22266        0.833626E-01     1.13441    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98016743     iterations=    22 aa      2.00697         1.85159         1.47356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53739421     iterations=    12 aa    -0.694775        0.327687        0.663340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07175185     iterations=    10 aa     0.720348         1.55094         1.95737    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98016743     iterations=    17 aa     0.717232         1.12646        -2.41410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05010469     iterations=    15 aa     -1.78813        0.461013       -0.609169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28361504     iterations=     7 aa     -2.31865       -0.291254       -0.449766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04225399     iterations=    15 aa     -1.66162        0.391730       -0.571892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21733969     iterations=     9 aa     -2.08652        -1.68284        0.431524E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01853956     iterations=    13 aa    -0.419323         1.56294        0.446612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09736092     iterations=     7 aa     0.663537         1.44042       -0.334609    
guidesymopt> BEST orientation guidesym value     -20.98016743     for aa      2.006966005         1.851593295         1.473563324     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4122450     RMS=    0.6843231058E-02
guidesymcheck> mean and sd:         0.4602507050        0.4504502086 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.0877340065        2.0877340065       -2.8471381537
      60        2.3707396488        2.3707396488       -3.6872988505
guidesymcheck> suggest replacing atom       60 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64816 E=     -121.4118186398 steps=   40 RMS= 0.71964E-02                               t=     3907.8
guidesymcheck> suggest replacing atom       21 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64817 E=     -121.4116157455 steps=   59 RMS= 0.59602E-02                               t=     3907.8
guidesymcheck> mean and sd:         0.4232162292        0.3537694763 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7870455404        2.2280727806       -3.3937507376
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64818 E=    -120.904020917758     steps=   86 RMS= 0.79048E-02 Markov E=    -121.412245003546     t=     3907.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64819 E=    -120.360416914164     steps=  103 RMS= 0.71781E-02 Markov E=    -121.412245003546     t=     3907.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64820 E=    -120.618308541790     steps=  136 RMS= 0.67252E-02 Markov E=    -121.412245003546     t=     3908.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64821 E=    -120.379020934945     steps=  117 RMS= 0.69791E-02 Markov E=    -121.412245003546     t=     3908.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64822 E=    -120.921130927369     steps=   77 RMS= 0.76063E-02 Markov E=    -121.412245003546     t=     3908.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64823 E=    -120.510444133442     steps=  145 RMS= 0.73768E-02 Markov E=    -121.412245003546     t=     3908.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64824 E=    -121.436432928667     steps=   74 RMS= 0.79567E-02 Markov E=    -121.412245003546     t=     3908.3
guidesymopt> initial guidesym value for identity orientation=    -19.90588496    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97776380    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.97776380     iterations=     8 aa      2.54846        -1.67014        0.129392E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27631644     iterations=    11 aa     -1.06559       -0.159931        -1.18035    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27631644     iterations=     6 aa      2.27836        0.198790E-01   -0.892914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65425565     iterations=    12 aa     0.875951E-01   -0.953921        0.603208    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17651486     iterations=    12 aa     0.859905E-01    -1.31249         1.26653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98592556     iterations=     6 aa      1.63825       -0.159631        -1.65534    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85354105     iterations=    10 aa      1.41431         2.71034         1.60603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09059504     iterations=     9 aa    -0.551851E-02    -1.56530        -2.36019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27631644     iterations=     9 aa     -1.04447       -0.214382        -1.08409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04951989     iterations=     8 aa     0.856268        -2.12553         1.99272    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73087364     iterations=     9 aa     0.621825        0.253403        0.788570    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94561634     iterations=     9 aa     0.239716       -0.628698E-01     1.68462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00385861     iterations=    11 aa     -1.50433       -0.854709        -1.28007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89710682     iterations=    11 aa    -0.225989        -1.96078        0.139917E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94771161     iterations=    12 aa      2.01805        0.549435        -1.90702    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85354105     iterations=     7 aa    -0.689005        -2.29368        -1.15578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16791858     iterations=    16 aa    -0.653863       -0.480164        0.597124    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85354105     iterations=    14 aa     -2.02478        -1.87760        -1.53101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03587761     iterations=     9 aa     -1.20202       -0.700248         1.59263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24389761     iterations=    18 aa    -0.514344       -0.900618        -2.42294    
guidesymopt> BEST orientation guidesym value     -20.85354105     for aa    -0.6890053992        -2.293677256        -1.155777506     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4364329     RMS=    0.7956664151E-02
guidesymcheck> mean and sd:         0.4818052689        0.4846195477 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.3553333634        2.3553333634       -2.8535796864
      55        2.3723109163        2.3723109163       -3.5765857262
guidesymcheck> suggest replacing atom       55 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64825 E=     -119.8623260635 steps=   65 RMS= 0.71363E-02                               t=     3908.4
guidesymcheck> suggest replacing atom       21 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64826 E=     -120.4010242907 steps=   49 RMS= 0.76102E-02                               t=     3908.4
guidesymcheck> mean and sd:         0.4319740116        0.3513343731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7659550053        2.4160263561       -3.5731501924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64827 E=    -120.418694470428     steps=  128 RMS= 0.63098E-02 Markov E=    -121.436432928667     t=     3908.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64828 E=    -121.440583434055     steps=   93 RMS= 0.67124E-02 Markov E=    -121.436432928667     t=     3908.5
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.90420839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39152546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49173767     iterations=    17 aa     0.802049        0.234131       -0.570185    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99785710     iterations=    14 aa      1.43318       -0.757545        -1.04887    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09689384     iterations=     6 aa      1.10275       -0.334161       -0.184866    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39152546     iterations=    15 aa     -1.20236        -2.38323       -0.844991    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49173767     iterations=    13 aa     0.743882        -2.57223         1.11523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00186097     iterations=     8 aa     -1.30654        -2.82749       -0.147599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96958658     iterations=    16 aa    -0.223901         1.63323        0.171243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39152546     iterations=    12 aa    -0.381646        0.585974       -0.132899E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16138737     iterations=     9 aa    -0.791435        0.385223        -1.44032    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86039436     iterations=    11 aa     -1.18074       -0.475046         2.12287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98866519     iterations=     7 aa    -0.271904        -1.75503        0.699910    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97801695     iterations=     9 aa      1.88725        0.553639E-01     1.08097    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01081303     iterations=    12 aa     -1.25235         1.30787         1.50804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22773750     iterations=     7 aa     0.285248        -2.80691        0.548587    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86039436     iterations=    10 aa      2.22092       -0.262521        0.788606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97801695     iterations=    16 aa      1.89563        0.109413         1.11918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70957080     iterations=     9 aa    -0.163857E-01    0.457955       -0.139937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07830660     iterations=    11 aa      1.24799       -0.249702        0.913285    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00186097     iterations=    13 aa    -0.109232       -0.562544E-01     2.29798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97739138     iterations=     7 aa    -0.568699        0.212608        -2.22666    
guidesymopt> BEST orientation guidesym value     -20.86039436     for aa      2.220924471       -0.2625212612        0.7886059153     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4405834     RMS=    0.6712424095E-02
guidesymcheck> mean and sd:         0.4797214995        0.4923864891 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.4290841736        2.4290841736       -3.5849493024
      21        2.4983985114        2.4983985114       -2.8369886570
guidesymcheck> suggest replacing atom       21 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64829 E=     -120.4014160457 steps=   47 RMS= 0.64143E-02                               t=     3908.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64830 E=     -119.8623107996 steps=   69 RMS= 0.77691E-02                               t=     3908.6
guidesymcheck> mean and sd:         0.4336587491        0.3601427637 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8512606389        2.5127770584       -3.5061541971
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64831 E=    -119.678869855838     steps=   66 RMS= 0.68255E-02 Markov E=    -121.440583434055     t=     3908.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64832 E=    -119.623347033135     steps=  165 RMS= 0.71419E-02 Markov E=    -121.440583434055     t=     3908.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64833 E=    -121.428565445574     steps=   89 RMS= 0.53489E-02 Markov E=    -121.440583434055     t=     3908.8
guidesymopt> initial guidesym value for identity orientation=    -19.86843358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02715549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80600833     iterations=    11 aa     0.319716       -0.656516        -1.91051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85981156     iterations=    11 aa     0.664149        -1.11234        0.754749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30968944     iterations=    15 aa      1.84363        0.688042       -0.660498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25111001     iterations=    19 aa     -1.07782       -0.135968        -1.23080    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02715549     iterations=     6 aa     -1.23689        -2.20196        -1.34973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14172034     iterations=    12 aa    -0.595080         1.83295         2.17631    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02715549     iterations=    10 aa     -1.65533        -2.06139        -1.46253    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94568708     iterations=     8 aa    -0.169553       -0.249995        -2.27122    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14404668     iterations=     7 aa     -1.67117       -0.597488        0.175652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21002717     iterations=     6 aa    -0.279845       -0.893291        -1.98267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14172034     iterations=    15 aa     0.312224         1.58727         1.45607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06277679     iterations=     7 aa     0.759374         1.23426         2.09922    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25111001     iterations=    11 aa     -1.27056         2.19652         1.35009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50376789     iterations=    11 aa    -0.811760         1.04617         3.00198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10486829     iterations=     9 aa     -2.52247       -0.720096         1.29470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07837931     iterations=     9 aa     -2.36335         1.79104       -0.666927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33062965     iterations=     7 aa     -1.23219        0.537164        -1.66530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30968944     iterations=     8 aa    -0.771789E-01    -1.31181         1.13983    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06713712     iterations=     8 aa      2.33229       -0.431198       -0.479407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20812165     iterations=     9 aa     -2.03630       -0.931845         1.43985    
guidesymopt> BEST orientation guidesym value     -21.02715549     for aa     -1.236893337        -2.201964927        -1.349727533     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4285654     RMS=    0.5348875506E-02
guidesymcheck> mean and sd:         0.4405460319        0.4332036047 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.5835033356        2.5835033356       -2.8376750901
guidesymcheck> mean and sd:         0.4273727068        0.3768170829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.0445388811        2.6281343611       -3.4623286041
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64834 E=    -120.566317195691     steps=   83 RMS= 0.74628E-02 Markov E=    -121.428565445574     t=     3908.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64835 E=    -120.839422901813     steps=   73 RMS= 0.79585E-02 Markov E=    -121.428565445574     t=     3908.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64836 E=    -119.967315546795     steps=   78 RMS= 0.75726E-02 Markov E=    -121.428565445574     t=     3908.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64837 E=    -121.426898686050     steps=   54 RMS= 0.78838E-02 Markov E=    -121.428565445574     t=     3909.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64838 E=    -119.720840751941     steps=  126 RMS= 0.75442E-02 Markov E=    -121.426898686050     t=     3909.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64839 E=    -121.429901797063     steps=   53 RMS= 0.58236E-02 Markov E=    -121.426898686050     t=     3909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64840 E=    -121.427886799552     steps=   63 RMS= 0.71892E-02 Markov E=    -121.429901797063     t=     3909.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64841 E=    -121.444372531066     steps=   78 RMS= 0.59318E-02 Markov E=    -121.427886799552     t=     3909.1
guidesymopt> initial guidesym value for identity orientation=    -19.65288870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13710830    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24203186     iterations=    14 aa     -1.21293        0.790220        -1.92607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95432836     iterations=     9 aa    -0.634163        -1.86989       -0.268938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82018006     iterations=     7 aa      2.00438       -0.676989         2.29355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00683207     iterations=    10 aa      1.10647       -0.698881E-01    -2.13646    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81008638     iterations=    13 aa      1.83783        0.100060         2.38098    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95432836     iterations=     8 aa     0.300744        -1.95911        0.357511    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56791847     iterations=     9 aa    -0.709487        -2.31699        -1.16912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24203186     iterations=    21 aa      1.40962         1.36448        0.293942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10218308     iterations=    14 aa      2.11956       -0.282093E-01    -1.14415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74742755     iterations=    14 aa      2.85097       -0.943175       -0.626140    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24203186     iterations=    11 aa      1.54132         1.20012        0.152399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07694345     iterations=    12 aa      1.00839        -1.60996        -1.68973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20340116     iterations=    11 aa    -0.743727       -0.873776        -2.11243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20340116     iterations=     7 aa    -0.444465         2.18814       -0.275581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90316158     iterations=    18 aa     -2.44845        0.920042        0.227278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20340116     iterations=    12 aa    -0.540169       -0.930881        -1.79410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07694345     iterations=    11 aa    -0.403447         2.09835        -2.17387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81898794     iterations=    11 aa      2.35246        0.147172       -0.103790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17394539     iterations=    10 aa     -1.05837        -2.45545       -0.840666    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43866637     iterations=     8 aa    -0.377016         1.01528         2.47603    
guidesymopt> BEST orientation guidesym value     -20.56791847     for aa    -0.7094874317        -2.316989699        -1.169119511     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4443725     RMS=    0.5931769975E-02
guidesymcheck> mean and sd:         0.4605037109        0.3847542630 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.2176405826        2.2176405826       -2.6638224922
guidesymcheck> mean and sd:         0.4716682719        0.3904924331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        2.2381822149        2.5758464933       -3.5047044774
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64842 E=    -119.449733409223     steps=  105 RMS= 0.74195E-02 Markov E=    -121.444372531066     t=     3909.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64843 E=    -120.529815956094     steps=   71 RMS= 0.70849E-02 Markov E=    -121.444372531066     t=     3909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64844 E=    -120.261168887543     steps=   77 RMS= 0.77992E-02 Markov E=    -121.444372531066     t=     3909.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64845 E=    -121.443534063241     steps=   71 RMS= 0.69779E-02 Markov E=    -121.444372531066     t=     3909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64846 E=    -121.444377195945     steps=   71 RMS= 0.58435E-02 Markov E=    -121.443534063241     t=     3909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64847 E=    -121.444467966682     steps=   50 RMS= 0.74774E-02 Markov E=    -121.444377195945     t=     3909.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64848 E=    -121.444877911600     steps=   51 RMS= 0.58295E-02 Markov E=    -121.444467966682     t=     3909.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64849 E=    -120.792603101129     steps=  115 RMS= 0.63956E-02 Markov E=    -121.444877911600     t=     3909.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64850 E=    -121.006756201499     steps=  106 RMS= 0.75990E-02 Markov E=    -121.444877911600     t=     3909.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64851 E=    -120.788178889335     steps=  180 RMS= 0.79548E-02 Markov E=    -121.444877911600     t=     3909.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64852 E=    -121.182384062891     steps=  154 RMS= 0.76680E-02 Markov E=    -121.444877911600     t=     3909.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64853 E=    -121.044799832886     steps=   73 RMS= 0.71814E-02 Markov E=    -121.444877911600     t=     3909.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64854 E=    -120.684538692925     steps=   81 RMS= 0.68372E-02 Markov E=    -121.444877911600     t=     3909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64855 E=    -120.411329881437     steps=   97 RMS= 0.69600E-02 Markov E=    -121.444877911600     t=     3909.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64856 E=    -121.446187596348     steps=  116 RMS= 0.62152E-02 Markov E=    -121.444877911600     t=     3910.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64857 E=    -119.316310685002     steps=   87 RMS= 0.67597E-02 Markov E=    -121.446187596348     t=     3910.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64858 E=    -120.618677865835     steps=   84 RMS= 0.56690E-02 Markov E=    -121.446187596348     t=     3910.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64859 E=    -120.861537182352     steps=   63 RMS= 0.62613E-02 Markov E=    -121.446187596348     t=     3910.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64860 E=    -120.921609786572     steps=  113 RMS= 0.79018E-02 Markov E=    -121.446187596348     t=     3910.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64861 E=    -121.444723053275     steps=   64 RMS= 0.66912E-02 Markov E=    -121.446187596348     t=     3910.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64862 E=    -121.446106170419     steps=   81 RMS= 0.58193E-02 Markov E=    -121.444723053275     t=     3910.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64863 E=    -121.443734410194     steps=   61 RMS= 0.66735E-02 Markov E=    -121.446106170419     t=     3910.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64864 E=    -121.438653553603     steps=   62 RMS= 0.64063E-02 Markov E=    -121.443734410194     t=     3910.4
guidesymopt> initial guidesym value for identity orientation=    -19.84461925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93399297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03850826     iterations=    14 aa    -0.525354         1.92521       -0.724788    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03865269     iterations=     8 aa    -0.521964E-01     2.42177        -1.58160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01556061     iterations=     9 aa      1.77281         2.48179       -0.371345    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32082220     iterations=     9 aa    -0.995092       -0.744648        0.201788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32082220     iterations=    11 aa    -0.411514        -1.28037         1.26083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05491426     iterations=     8 aa     0.302924        -1.74774        -2.09260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33479947     iterations=    11 aa     0.394367        0.757136        0.941897    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01708542     iterations=     6 aa     -1.85710         1.77672        0.329083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13007257     iterations=     8 aa     -1.26295       -0.558048        -1.36835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88852719     iterations=    13 aa     -2.05614         1.15146        0.786758    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93399297     iterations=     9 aa    -0.929042        0.446727        0.618071    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33479947     iterations=     9 aa     -2.19888       -0.784619       -0.248743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03613486     iterations=    21 aa     0.981995        -1.37824         1.47306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33479947     iterations=    11 aa     -1.50581         2.49786        -1.26647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94623765     iterations=     8 aa      1.67867       -0.751274         1.75637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09632688     iterations=     6 aa     0.212139         1.16980       -0.112992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06789157     iterations=     8 aa    -0.849966        0.951156        0.494206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40494236     iterations=    10 aa      2.18053       -0.723802        -1.46578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95294937     iterations=    10 aa    -0.111091       -0.137806         3.06785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51189686     iterations=     8 aa    -0.634320        0.369547        0.531200    
guidesymopt> BEST orientation guidesym value     -20.93399297     for aa      2.057567364         1.705457524         1.475782236     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4386536     RMS=    0.6406264260E-02
guidesymcheck> mean and sd:         0.4425496053        0.3903080822 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.8235206665        1.8235206665       -3.7097240928
      21        2.1629067906        2.1629067906       -2.8583268582
guidesymcheck> suggest replacing atom       21 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64865 E=     -121.4282226289 steps=   64 RMS= 0.56112E-02                               t=     3910.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64866 E=     -121.4402607496 steps=   60 RMS= 0.78299E-02                               t=     3910.5
guidesymcheck> mean and sd:         0.4350942886        0.3540177600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7864806761        2.2378709424       -3.4346431705
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64867 E=    -119.140762695181     steps=  102 RMS= 0.58400E-02 Markov E=    -121.438653553603     t=     3910.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64868 E=    -120.216226039512     steps=  119 RMS= 0.77191E-02 Markov E=    -121.438653553603     t=     3910.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64869 E=    -121.322190224673     steps=  114 RMS= 0.74579E-02 Markov E=    -121.438653553603     t=     3910.7
guidesymopt> initial guidesym value for identity orientation=    -20.00815648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09600169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11785799     iterations=     8 aa      1.52916       -0.901230        0.251076    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36653366     iterations=    16 aa     -1.01233       -0.686962        0.776183E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11336960     iterations=    17 aa     0.662142         1.66520         1.57985    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96093379     iterations=     9 aa     0.275170        -1.52277       -0.906764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28243309     iterations=    11 aa      2.24768       -0.200091       -0.820431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36653366     iterations=    16 aa      1.99780       -0.631395        -1.11129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36653366     iterations=    10 aa      2.01235       -0.380254       -0.966665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79651203     iterations=    17 aa     -2.00166        -2.09346       -0.996594    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09600169     iterations=     6 aa     -1.14111       -0.304290         1.89335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96093379     iterations=     9 aa      1.69580        0.554244         1.77922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96093379     iterations=    19 aa     -1.56356        0.672010        0.635940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10459946     iterations=    11 aa      2.90388        -1.43433       -0.260187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23951630     iterations=    10 aa     0.369388         2.33061        -2.29096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96093379     iterations=    12 aa    -0.339704         1.69546       -0.818495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84147989     iterations=     8 aa    -0.557473        0.378359        -2.68713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08731632     iterations=     7 aa    -0.793434         1.49145        0.636606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96987057     iterations=     7 aa      1.39953       -0.986283        -2.30667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08731632     iterations=    10 aa     -2.10867       -0.178422        -2.29062    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36653366     iterations=    12 aa     -1.27505       -0.295536E-01   -0.917217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38642725     iterations=    15 aa     0.586796       -0.785583        0.531217    
guidesymopt> BEST orientation guidesym value     -21.09600169     for aa     0.6674928254         1.131729408        -2.353474514     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3221902     RMS=    0.7457921698E-02
guidesymcheck> mean and sd:         0.3961931034        0.3333061830 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.4420601709        1.4420601709       -3.0279062240
       5        1.6977238030        1.6977238030       -3.4448813579
guidesymcheck> suggest replacing atom        5 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64870 E=     -121.5351633019 steps=  105 RMS= 0.63357E-02                               t=     3910.8
guidesymcheck> suggest replacing atom       46 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64871 E=     -120.5956161295 steps=   69 RMS= 0.74998E-02                               t=     3910.8
guidesymcheck> mean and sd:         0.4129657690        0.3487881589 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.5061242738        2.1449929585       -3.6610597951
guidesymcheck> new minimum improves the energy from     -121.3221902     to     -121.5351633    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64872 E=    -120.615675963776     steps=   76 RMS= 0.67233E-02 Markov E=    -121.535163301869     t=     3910.8
guidesymopt> initial guidesym value for identity orientation=    -19.98559157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02038178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46390149     iterations=    17 aa     0.651235       -0.376596        0.748137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64432082     iterations=     6 aa     -1.87148        -1.33302        0.563831E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14996540     iterations=    19 aa      2.14890        0.662664       -0.114795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26979579     iterations=    10 aa     -1.40226        -1.35303        0.579823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83640808     iterations=    12 aa    -0.268087        0.294474         1.49275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19566626     iterations=     5 aa     -1.46949         1.98907         1.80005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23855438     iterations=     8 aa      1.62054         1.45280        0.112506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23855438     iterations=    13 aa    -0.311089       -0.982056         1.15806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19566626     iterations=     7 aa    -0.575592        -1.15601        0.692834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83640808     iterations=     7 aa     -2.45279        -1.56420       -0.443698    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73646406     iterations=    13 aa     -2.54586        -1.58225        -1.15657    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02038178     iterations=    12 aa    -0.715149        0.676462        0.564074E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26979579     iterations=    22 aa      1.26381       -0.868791E-01   -0.700996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91601803     iterations=    11 aa    -0.404764        -1.95083       -0.877123E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64432082     iterations=    11 aa     -1.42811        -1.83208        0.352390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99671004     iterations=    11 aa      1.39669        0.950186        0.472051E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02038178     iterations=    14 aa     -1.01579        0.213073         1.06347    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02038178     iterations=    11 aa      2.28812       -0.762823E-01    0.841124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14996540     iterations=    12 aa    -0.750027        0.905689        -2.34940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15308863     iterations=     6 aa     0.183327         1.54997        0.154681    
guidesymopt> BEST orientation guidesym value     -21.02038178     for aa    -0.7151486520        0.6764620998        0.5640741900E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5351633     RMS=    0.6723308981E-02
guidesymcheck> mean and sd:         0.4263932434        0.3463180831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8790653678        1.8790653678       -3.5176518450
guidesymcheck> mean and sd:         0.4111099127        0.3338787080 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64873 E=    -119.618559454037     steps=  114 RMS= 0.68428E-02 Markov E=    -121.535163301869     t=     3910.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64874 E=    -120.136997693377     steps=   88 RMS= 0.67447E-02 Markov E=    -121.535163301869     t=     3911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64875 E=    -121.533744353217     steps=   70 RMS= 0.56561E-02 Markov E=    -121.535163301869     t=     3911.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64876 E=    -120.884445572146     steps=   86 RMS= 0.68680E-02 Markov E=    -121.533744353217     t=     3911.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64877 E=    -121.233521661667     steps=   98 RMS= 0.74938E-02 Markov E=    -121.533744353217     t=     3911.1
guidesymopt> initial guidesym value for identity orientation=    -19.98886456    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10987891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28078022     iterations=    12 aa      1.89535        -1.08837        -1.36567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28078022     iterations=    12 aa      1.84540        0.531406       -0.362881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28078022     iterations=    10 aa     0.770846E-01    -1.47379         1.82169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28078022     iterations=    10 aa    -0.465163         2.23451         1.53062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56186507     iterations=    10 aa    -0.124372        -2.51986       -0.757658    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76835381     iterations=    12 aa      1.11316       -0.814832       -0.176735    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28078022     iterations=    16 aa      1.12571         1.58181        0.542825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16363351     iterations=    18 aa     0.809275        -1.58040        -1.57324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90634909     iterations=    20 aa     -1.96182        0.778399         1.48874    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36513532     iterations=     7 aa     -2.27404        0.994447        0.445828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24886858     iterations=     9 aa     -1.41371        -1.85042        0.367319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24886858     iterations=    18 aa    -0.844372         1.07738         3.04263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02717300     iterations=    12 aa      1.49925         2.67738       -0.144256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02717300     iterations=    12 aa     -2.00485        -2.48137        0.166552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95517200     iterations=    11 aa     -1.69329         1.73440         1.66864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24886858     iterations=    12 aa     -2.37775        0.106525       -0.603625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90061150     iterations=     9 aa    -0.346237         1.16218        0.471151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72567182     iterations=    18 aa    -0.908099        -1.55858        0.175331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57825644     iterations=     9 aa      1.30379        -2.14181       -0.142256    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56186507     iterations=     8 aa      2.18769       -0.987725        0.340793    
guidesymopt> BEST orientation guidesym value     -21.10987891     for aa      2.263383286       -0.7837950738E-01    0.8445559209     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.2335217     RMS=    0.7493791361E-02
guidesymcheck> mean and sd:         0.4005822816        0.3233176662 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4032455770        0.3503518265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4773860870        1.6199373648       -3.3995185429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64878 E=    -120.235304412468     steps=   71 RMS= 0.46926E-02 Markov E=    -121.233521661667     t=     3911.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64879 E=    -121.359831306340     steps=   65 RMS= 0.59719E-02 Markov E=    -121.233521661667     t=     3911.2
guidesymopt> initial guidesym value for identity orientation=    -20.13044873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97987179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01276028     iterations=     8 aa    -0.881897         1.65445       -0.872294    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23047112     iterations=     8 aa     0.753640         3.03645        0.555803    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11314853     iterations=     9 aa     -1.96078       -0.764732       -0.797392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85311857     iterations=    10 aa      2.76255        0.158064       -0.428425    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47107419     iterations=    11 aa     0.905155        0.486668         2.66918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23047112     iterations=    18 aa      2.67306       -0.794289        0.283335E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28321547     iterations=     7 aa      1.64546        -1.71097        -1.65177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11330678     iterations=     8 aa    -0.364866E-01     2.02706        0.726777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26800509     iterations=     8 aa     -1.14748         3.05406        0.116861    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97987179     iterations=    14 aa    -0.748852        0.663563        0.851450E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47107419     iterations=     7 aa     -2.57109        -1.05726         1.02433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02551369     iterations=     8 aa      1.83514         1.98186        0.869192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28321547     iterations=    11 aa    -0.407885        -1.27190         1.22330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41088541     iterations=    15 aa     -2.39883        0.492342         1.07425    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97987179     iterations=    16 aa    -0.104702        -2.30586       -0.943063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17261730     iterations=    11 aa     -1.34803       -0.794822        -1.68952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05093806     iterations=    11 aa      1.02872         1.52437         1.24518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28321547     iterations=    10 aa     -1.30822        0.544812        -1.61132    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41088541     iterations=    24 aa     -2.54965        0.488028E-01     1.22080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14619350     iterations=     9 aa     -1.00615       -0.184586        -1.08000    
guidesymopt> BEST orientation guidesym value     -20.97987179     for aa    -0.1047017885        -2.305859227       -0.9430632782     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3598313     RMS=    0.5971869579E-02
guidesymcheck> mean and sd:         0.4161209304        0.3017142620 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4264707722        0.3356021845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64880 E=    -121.184605122468     steps=   72 RMS= 0.73436E-02 Markov E=    -121.359831306340     t=     3911.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64881 E=    -121.359633615795     steps=   58 RMS= 0.71366E-02 Markov E=    -121.359831306340     t=     3911.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64882 E=    -121.361124239891     steps=   51 RMS= 0.65928E-02 Markov E=    -121.359633615795     t=     3911.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64883 E=    -121.355205799068     steps=   47 RMS= 0.69100E-02 Markov E=    -121.361124239891     t=     3911.4
guidesymopt> initial guidesym value for identity orientation=    -20.12716483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09376311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27507080     iterations=    11 aa      1.12079         1.89328        0.322463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61250339     iterations=    30 aa     0.777778E-01   -0.932363       -0.460898    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26009791     iterations=     9 aa      1.89925         2.49461        0.203706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26816030     iterations=    13 aa      1.15733        -2.73230        0.664274    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09376311     iterations=    10 aa    -0.408964        0.937198       -0.697078    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07563764     iterations=     9 aa    -0.228162         1.59031       -0.728146E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61250339     iterations=     8 aa      1.11469         2.09099       -0.866767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61250339     iterations=    10 aa      1.16757       -0.537355E-01     2.17471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61250339     iterations=    14 aa     -1.89116         1.31788        0.678671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20335867     iterations=    10 aa     0.477273        0.665357         1.23526    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26609543     iterations=     8 aa      1.05842         1.34781         1.50997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20335867     iterations=     9 aa     -2.36716       -0.281860       -0.170150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01097399     iterations=     6 aa     -2.02441         2.14501        0.981924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26009791     iterations=    12 aa     -1.85733         2.68454        0.651585E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45759575     iterations=    20 aa     0.835498        -1.34304         2.67675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24192489     iterations=    15 aa     0.515848         1.47244       -0.179470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48413341     iterations=     9 aa     0.408691        0.805004         1.02777    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09376311     iterations=    10 aa      2.23992         1.16489         1.31153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13675473     iterations=    11 aa    -0.625390         2.95670        0.202662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15483858     iterations=    10 aa    -0.873088        0.632798       -0.461283    
guidesymopt> BEST orientation guidesym value     -21.09376311     for aa      2.239924720         1.164886477         1.311532237     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3552058     RMS=    0.6910037218E-02
guidesymcheck> mean and sd:         0.4001498321        0.3036431381 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3878401780        0.2966692788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64884 E=    -121.320562101528     steps=   64 RMS= 0.78001E-02 Markov E=    -121.355205799068     t=     3911.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26664532    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20311721    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26727629     iterations=     9 aa     -1.17224         1.47084        -1.24948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43814619     iterations=     9 aa    -0.455843       -0.909653        -1.45792    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75786656     iterations=    17 aa     0.630145        0.674817        -2.79140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59672966     iterations=    12 aa     -2.50706        0.433512        0.636460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37899009     iterations=    17 aa      1.97879       -0.316747       -0.927892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13066590     iterations=    11 aa     0.730788       -0.854317        0.201040    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20311721     iterations=    18 aa     -1.09719       -0.251764E-01     1.44260    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20311721     iterations=    23 aa      1.64276         2.40772         1.55714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03630956     iterations=     6 aa      1.12012         2.27324        0.267131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14569090     iterations=     8 aa     -1.54218         1.77730         1.51389    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20311721     iterations=    14 aa     0.866682        -2.00358       -0.452332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30475184     iterations=    13 aa      2.95976         1.14127       -0.236844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43814619     iterations=     8 aa     -1.25400         1.85237        0.295045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20910061     iterations=    10 aa    -0.225079        0.729036E-01    -2.33226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19854639     iterations=    11 aa    -0.322419         1.22698         1.36491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13066590     iterations=    23 aa      1.31839        0.584847E-01     1.78963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95271349     iterations=    14 aa    -0.357807       -0.240339        0.870857E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20311721     iterations=    12 aa      1.47577        -1.56125       -0.502352E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26727629     iterations=     8 aa      1.32785        0.674900        0.823962    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25992999     iterations=     9 aa     -1.61661        -1.58319       -0.201612    
guidesymopt> BEST orientation guidesym value     -21.20311721     for aa      2.005693868         1.823212710         1.466747318     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3205621     RMS=    0.7800107708E-02
guidesymcheck> mean and sd:         0.3934697082        0.3073322578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3791445495        1.3791445495       -3.7530314594
guidesymcheck> mean and sd:         0.3824649434        0.2924283421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.3314726918        1.4407115503       -3.0507444782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64885 E=    -120.496904472663     steps=   95 RMS= 0.67044E-02 Markov E=    -121.320562101528     t=     3911.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64886 E=    -120.548940528543     steps=   81 RMS= 0.78682E-02 Markov E=    -121.320562101528     t=     3911.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64887 E=    -120.478801633722     steps=   93 RMS= 0.74577E-02 Markov E=    -121.320562101528     t=     3911.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64888 E=    -119.619252741981     steps=  120 RMS= 0.79962E-02 Markov E=    -121.320562101528     t=     3911.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64889 E=    -121.319483285979     steps=   63 RMS= 0.63134E-02 Markov E=    -121.320562101528     t=     3911.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64890 E=    -120.597866655762     steps=   88 RMS= 0.78505E-02 Markov E=    -121.319483285979     t=     3911.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64891 E=    -120.640656757448     steps=   72 RMS= 0.53751E-02 Markov E=    -121.319483285979     t=     3911.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64892 E=    -121.391262427476     steps=   89 RMS= 0.66059E-02 Markov E=    -121.319483285979     t=     3911.9
guidesymopt> initial guidesym value for identity orientation=    -19.91001820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93270072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11668991     iterations=    16 aa     -1.37075         2.29258         1.52903    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93270072     iterations=    18 aa      2.36202        0.647074         1.11561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09659635     iterations=    12 aa     -1.79479        -1.21305        0.312108    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93270072     iterations=    12 aa      2.25177       -0.342969        0.714970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94900238     iterations=    21 aa     -1.03470        0.997014        -1.17057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94900238     iterations=    16 aa     -1.29911       -0.422636        0.644736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00699571     iterations=     7 aa      1.41776       -0.801321         1.61254    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97302672     iterations=    14 aa      1.46254       -0.611896        0.740295E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66228355     iterations=    12 aa     0.218320       -0.841638        -1.94108    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93270072     iterations=     7 aa      2.19745       -0.510495        0.633880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98087940     iterations=    17 aa    -0.171090         1.26640         1.05761    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93270072     iterations=    10 aa    -0.373535        0.908149       -0.703389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98087940     iterations=     8 aa    -0.417814         1.26235         1.37288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06662646     iterations=    11 aa     0.121784        0.486790        -2.92720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02807554     iterations=    13 aa     0.331621        0.258765        0.271864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98407829     iterations=     8 aa    -0.741060         1.94360        -1.43702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71173964     iterations=    16 aa      1.04604         2.27764        0.249500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02807554     iterations=    10 aa     0.309811        0.287698        0.440894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11668991     iterations=    24 aa     -1.00175       -0.330009       -0.516595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16321738     iterations=    13 aa     0.999674       -0.382868         1.74985    
guidesymopt> BEST orientation guidesym value     -20.93270072     for aa    -0.3735351875        0.9081490242       -0.7033887130     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3912624     RMS=    0.6605881798E-02
guidesymcheck> mean and sd:         0.3989477294        0.2745875737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.2602955536        1.2602955536       -3.0819794844
guidesymcheck> mean and sd:         0.4085121799        0.2925841718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4276954105        1.5055121819       -3.7298649339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64893 E=    -120.614760859547     steps=  155 RMS= 0.70669E-02 Markov E=    -121.391262427476     t=     3912.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64894 E=    -121.253248496005     steps=   83 RMS= 0.65721E-02 Markov E=    -121.391262427476     t=     3912.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64895 E=    -121.391695440739     steps=   63 RMS= 0.74518E-02 Markov E=    -121.391262427476     t=     3912.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64896 E=    -120.383147477538     steps=   97 RMS= 0.58491E-02 Markov E=    -121.391695440739     t=     3912.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64897 E=    -120.252833227680     steps=   81 RMS= 0.69840E-02 Markov E=    -121.391695440739     t=     3912.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64898 E=    -121.384382250948     steps=   68 RMS= 0.72820E-02 Markov E=    -121.391695440739     t=     3912.2
guidesymopt> initial guidesym value for identity orientation=    -19.96408552    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78354948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93312918     iterations=     9 aa     -2.32958        0.681735        -1.59464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01703737     iterations=    10 aa     -1.24721       -0.760975        -2.41965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94105251     iterations=     9 aa      1.87132       -0.781472       -0.983351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97867803     iterations=    13 aa    -0.843195E-01     1.93418        0.919564    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04655543     iterations=    11 aa     0.882221        -1.19356        0.907582    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78354948     iterations=    18 aa      1.57987        -1.52647        0.369986E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07933854     iterations=    10 aa    -0.540063E-01   -0.553880E-01    0.203143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03780849     iterations=    19 aa      1.83664       -0.300503       -0.163365    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78354948     iterations=    10 aa     0.364266         1.08688        -1.99160    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78354948     iterations=    18 aa     0.615948         1.07704        -2.33184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95034268     iterations=     8 aa     -1.20899        0.535063         1.56242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03780849     iterations=    10 aa      1.47478         1.36007         1.06454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93312918     iterations=     9 aa    -0.955956         1.13072         2.05309    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07185366     iterations=    11 aa     -1.79296       -0.805954         1.85495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03780849     iterations=    12 aa     -1.04685        0.880906        -1.11517    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97018842     iterations=    13 aa    -0.819802        -1.99335         1.72770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92609042     iterations=     8 aa     -1.73231         1.53190        0.734267    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96302014     iterations=     8 aa      1.82169        -2.20894       -0.220411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87852038     iterations=     8 aa     0.344398        0.214386        0.392599E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78354948     iterations=    13 aa      2.13520       -0.706588        0.532445    
guidesymopt> BEST orientation guidesym value     -20.78354948     for aa      2.135202996       -0.7065883596        0.5324451444     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3843823     RMS=    0.7281956893E-02
guidesymcheck> mean and sd:         0.4330330105        0.3173614156 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6640670055        1.6640670055       -3.7275113582
guidesymcheck> mean and sd:         0.4171787461        0.2845071989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4342814120        2.0244121846       -3.4518836218
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64899 E=    -121.296183240260     steps=   68 RMS= 0.76134E-02 Markov E=    -121.384382250948     t=     3912.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64900 E=    -120.986267316086     steps=   69 RMS= 0.56710E-02 Markov E=    -121.384382250948     t=     3912.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64901 E=    -119.935020130807     steps=   96 RMS= 0.53743E-02 Markov E=    -121.384382250948     t=     3912.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64902 E=    -120.927860772306     steps=   88 RMS= 0.69812E-02 Markov E=    -121.384382250948     t=     3912.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64903 E=    -121.392230043110     steps=   74 RMS= 0.79155E-02 Markov E=    -121.384382250948     t=     3912.5
guidesymopt> initial guidesym value for identity orientation=    -19.98545856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64792691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25002140     iterations=     8 aa    -0.469037         1.15563         2.76188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36250805     iterations=     8 aa      1.38872         1.62283        0.273171    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19090108     iterations=    12 aa     -2.15391        0.309411       -0.542418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25002140     iterations=     9 aa     0.744729        0.404037        0.949886E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36250805     iterations=    10 aa     0.447750         2.20600        0.845798    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13882003     iterations=    10 aa      1.05064       -0.463910         1.37768    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36250805     iterations=    21 aa    -0.392216       -0.995065         1.02413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13882003     iterations=     6 aa      1.39508         1.88632        -1.15940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19090108     iterations=    11 aa     0.539699        -1.38486        -2.66906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90754927     iterations=    16 aa      1.72782         1.21802        -2.13632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90570701     iterations=    14 aa      1.53033        -2.13338         1.18353    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07165844     iterations=    12 aa      1.88414        0.903516        -1.67483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93207866     iterations=    11 aa      2.61143         1.49220       -0.905474    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36250805     iterations=     8 aa     -1.49748         2.25346         1.50810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07822442     iterations=     8 aa     0.847209       -0.837160        0.108048    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23036773     iterations=    18 aa     -1.83439       -0.376794        -1.68000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42709495     iterations=    15 aa    -0.649027E-01    -2.42538       -0.591564    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04904010     iterations=    14 aa     0.842883       -0.439335E-01     1.63491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90754927     iterations=    16 aa     0.143046         1.63026       -0.946232    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07548302     iterations=    11 aa      2.24400        -2.18663       -0.106880    
guidesymopt> BEST orientation guidesym value     -20.64792691     for aa    -0.7637544592        0.5249700513        0.3745866960     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3922300     RMS=    0.7915479053E-02
guidesymcheck> mean and sd:         0.4182215632        0.2937024375 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.3388746627        1.3388746627       -3.0843563560
      16        1.3940637571        1.3940637571       -3.4560270677
guidesymcheck> suggest replacing atom       16 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64904 E=     -121.4145903151 steps=   68 RMS= 0.69093E-02                               t=     3912.6
guidesymcheck> suggest replacing atom       46 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64905 E=     -120.8159249396 steps=   70 RMS= 0.78840E-02                               t=     3912.6
guidesymcheck> mean and sd:         0.4379906669        0.3188040690 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -121.3922300     to     -121.4145903    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64906 E=    -121.415542038427     steps=   78 RMS= 0.60769E-02 Markov E=    -121.414590315050     t=     3912.7
guidesymopt> initial guidesym value for identity orientation=    -19.92575081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60207549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32576790     iterations=    12 aa    -0.700869         2.38252         1.28406    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07061870     iterations=    10 aa     -1.26099        0.962758        0.274352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32576790     iterations=    10 aa      2.15471        0.360890       -0.561836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21837435     iterations=     9 aa    -0.274418         1.60335        0.603810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08007038     iterations=    13 aa     -1.93177         1.26871       -0.993864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21837435     iterations=     8 aa     -1.53035       -0.789148        -1.35158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32576790     iterations=    11 aa      1.70596         1.27716       -0.805914E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80245309     iterations=     6 aa     -1.14312         1.48389        0.467202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56134147     iterations=     9 aa     0.308610         2.75880        0.664164    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32576790     iterations=    12 aa     0.102351         2.30957        0.983220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96965430     iterations=     7 aa     -2.35282        0.742844        -1.62452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05161523     iterations=     9 aa     0.858597        0.300960E-01   -0.787530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97252520     iterations=     9 aa      1.99659        0.491893E-01    -1.26178    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60207549     iterations=    28 aa     0.691416        -2.16692       -0.494936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32576790     iterations=     7 aa    -0.610163       -0.821261        0.515310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02240896     iterations=     9 aa      1.68128         1.07896       -0.522093    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99259514     iterations=    10 aa     0.811066        -1.21776        0.783006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03043954     iterations=    10 aa    -0.265951       -0.818468        -1.86125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06485962     iterations=    11 aa    -0.487477E-01   -0.701015E-01    0.417389    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60207549     iterations=    13 aa    -0.966599        0.148268         1.20557    
guidesymopt> BEST orientation guidesym value     -20.60207549     for aa    -0.9665985780        0.1482684881         1.205572463     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4155420     RMS=    0.6076934010E-02
guidesymcheck> mean and sd:         0.4124985511        0.2789404074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3067295750        1.3067295750       -3.1248310052
guidesymcheck> mean and sd:         0.4326492487        0.3084761054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3964895665        1.8837205782       -3.7304033766
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64907 E=    -120.379585032253     steps=   76 RMS= 0.68526E-02 Markov E=    -121.415542038427     t=     3912.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64908 E=    -121.415506371959     steps=   65 RMS= 0.72378E-02 Markov E=    -121.415542038427     t=     3912.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64909 E=    -120.324996196879     steps=   90 RMS= 0.67493E-02 Markov E=    -121.415506371959     t=     3912.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64910 E=    -121.415901371589     steps=  110 RMS= 0.46879E-02 Markov E=    -121.415506371959     t=     3912.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64911 E=    -121.295470850512     steps=   65 RMS= 0.78626E-02 Markov E=    -121.415901371589     t=     3912.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64912 E=    -120.788347988757     steps=   78 RMS= 0.42924E-02 Markov E=    -121.415901371589     t=     3913.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64913 E=    -121.389245878101     steps=  138 RMS= 0.67475E-02 Markov E=    -121.415901371589     t=     3913.0
guidesymopt> initial guidesym value for identity orientation=    -19.94998847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65142175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87298735     iterations=     9 aa    -0.887346         1.02336         1.10547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31606806     iterations=    11 aa      2.11990        -1.28274        -1.27596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12702408     iterations=    11 aa     0.756030       -0.778114        -2.31927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11648995     iterations=    15 aa     -2.04180       -0.612372       -0.143563E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00219479     iterations=    19 aa     -1.12320       -0.718843         1.10100    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65142175     iterations=    17 aa      1.92778        -1.12643        0.298530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00990626     iterations=    12 aa      2.13572        -1.36981         1.68310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58999350     iterations=    13 aa    -0.435918        0.636386        -2.72098    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65142175     iterations=    20 aa    -0.450333        0.820398       -0.497931    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65142175     iterations=    15 aa     -1.00296        0.763187E-01     1.33621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81037990     iterations=    12 aa     -1.46688        -2.34455        0.242393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07676967     iterations=    13 aa      1.89759        -2.50495       -0.123701    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20345251     iterations=    13 aa    -0.823124        -1.33450       -0.521251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98296508     iterations=     7 aa     -1.46093        0.581443E-01   -0.348144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08145465     iterations=    12 aa     0.109330         1.71991        -1.22984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13278805     iterations=     9 aa     -2.35226        0.292453         1.17208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96207166     iterations=     7 aa    -0.438142        -2.44163        -1.58213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31606806     iterations=    16 aa     -1.39812         2.27051         1.46690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95791860     iterations=     7 aa     0.923904         1.29782         1.49363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00897497     iterations=    13 aa     -1.04560        -3.08453        0.190151    
guidesymopt> BEST orientation guidesym value     -20.65142175     for aa    -0.8306850843        0.4394144806        0.5812920268     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3892459     RMS=    0.6747506709E-02
guidesymcheck> mean and sd:         0.4080478238        0.2637507930 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.2173934592        1.2173934592       -3.0814306070
      16        1.2547387020        1.2547387020       -3.4601656241
guidesymcheck> suggest replacing atom       16 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64914 E=     -120.3927630452 steps=   58 RMS= 0.61623E-02                               t=     3913.1
guidesymcheck> suggest replacing atom       46 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64915 E=     -120.8059061061 steps=   61 RMS= 0.65785E-02                               t=     3913.2
guidesymcheck> mean and sd:         0.4262907096        0.2993340940 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4546083989        1.8697971776       -3.5990906340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64916 E=    -120.721580805532     steps=  117 RMS= 0.59399E-02 Markov E=    -121.389245878101     t=     3913.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64917 E=    -120.723910686403     steps=   91 RMS= 0.58961E-02 Markov E=    -121.389245878101     t=     3913.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64918 E=    -121.415440701067     steps=   76 RMS= 0.77659E-02 Markov E=    -121.389245878101     t=     3913.3
guidesymopt> initial guidesym value for identity orientation=    -19.90087081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60596820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34635040     iterations=     9 aa     0.914588        -2.95147        -1.58711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94787010     iterations=     7 aa      1.41410         1.33305         1.79757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06191708     iterations=    20 aa      1.66337       -0.182007         1.10139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99013537     iterations=     8 aa     -1.84709         2.33576        0.727788E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98772185     iterations=     8 aa     -1.34112         1.32991        -1.15560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88296749     iterations=    10 aa     0.916604E-01    0.923429         1.03048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93969433     iterations=     8 aa     0.643444        0.969524       -0.123845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34635040     iterations=    11 aa     0.602024        -1.22375         2.44560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94787010     iterations=    11 aa      1.64224        0.451554         1.11757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01727013     iterations=     8 aa    -0.809149       -0.847848       -0.304598    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60596820     iterations=    11 aa     0.674672E-01     1.02002        -1.52270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34635040     iterations=    10 aa      1.53156        -2.37328        -1.54051    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60596820     iterations=     7 aa    -0.843409        0.405638        0.673666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01649519     iterations=     7 aa     -1.94528       -0.153771       -0.560670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08627547     iterations=    10 aa      1.17029       -0.410935        0.856808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84231756     iterations=     7 aa      1.31816        0.842977         1.29119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93969433     iterations=     7 aa     -1.48741        -1.34103       -0.415453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21024591     iterations=    13 aa      2.16252       -0.337852        -2.13793    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08774838     iterations=    11 aa     0.107938         1.27249         2.11513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01235203     iterations=     8 aa    -0.422160E-01    -1.95823        -1.00612    
guidesymopt> BEST orientation guidesym value     -20.60596820     for aa    -0.8230556279        0.4369610500        0.6000342983     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4154407     RMS=    0.7765855865E-02
guidesymcheck> mean and sd:         0.4122520420        0.2577984152 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.2497135145        1.2497135145       -3.3665721609
guidesymcheck> mean and sd:         0.4273889161        0.2978119942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5008837930        2.0501419816       -3.7302740439
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64919 E=    -120.980839801481     steps=   91 RMS= 0.63762E-02 Markov E=    -121.415440701067     t=     3913.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64920 E=    -119.861116516699     steps=  116 RMS= 0.64559E-02 Markov E=    -121.415440701067     t=     3913.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64921 E=    -119.141148406546     steps=  144 RMS= 0.54499E-02 Markov E=    -121.415440701067     t=     3913.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64922 E=    -120.692941687487     steps=   79 RMS= 0.51025E-02 Markov E=    -121.415440701067     t=     3913.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64923 E=    -121.415408624484     steps=   74 RMS= 0.71162E-02 Markov E=    -121.415440701067     t=     3913.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64924 E=    -120.736458948238     steps=  115 RMS= 0.52450E-02 Markov E=    -121.415408624484     t=     3913.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64925 E=    -120.366508520375     steps=   98 RMS= 0.56742E-02 Markov E=    -121.415408624484     t=     3913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64926 E=    -120.192822028490     steps=   77 RMS= 0.72670E-02 Markov E=    -121.415408624484     t=     3913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64927 E=    -120.900342600978     steps=   80 RMS= 0.58477E-02 Markov E=    -121.415408624484     t=     3913.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64928 E=    -120.643828291021     steps=   85 RMS= 0.56561E-02 Markov E=    -121.415408624484     t=     3913.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64929 E=    -120.721574985810     steps=   73 RMS= 0.74450E-02 Markov E=    -121.415408624484     t=     3913.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64930 E=    -121.052021464357     steps=  126 RMS= 0.62917E-02 Markov E=    -121.415408624484     t=     3914.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64931 E=    -120.608167711733     steps=   59 RMS= 0.61000E-02 Markov E=    -121.415408624484     t=     3914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64932 E=    -121.141907252625     steps=   76 RMS= 0.69588E-02 Markov E=    -121.415408624484     t=     3914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64933 E=    -119.054821796648     steps=   58 RMS= 0.72848E-02 Markov E=    -121.415408624484     t=     3914.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64934 E=    -121.415286085341     steps=   75 RMS= 0.66233E-02 Markov E=    -121.415408624484     t=     3914.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64935 E=    -120.312071680607     steps=   95 RMS= 0.67041E-02 Markov E=    -121.415286085341     t=     3914.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64936 E=    -121.384309941183     steps=   57 RMS= 0.77763E-02 Markov E=    -121.415286085341     t=     3914.3
guidesymopt> initial guidesym value for identity orientation=    -19.88334945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60982513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14228965     iterations=     8 aa     0.619792         2.11310       -0.822316    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02640138     iterations=     8 aa      1.40839       -0.101060       -0.154530    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79506089     iterations=    10 aa      2.16837        -2.29460        0.610493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11897280     iterations=    11 aa     -1.94614        -2.35717         1.17755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99216471     iterations=     8 aa    -0.571088E-01   -0.187048        -1.37047    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60982513     iterations=    12 aa     -1.02884       -0.876631         2.72845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88763616     iterations=     8 aa     -1.39869         1.05415       -0.647124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19123788     iterations=     9 aa     -1.88669        0.832825         1.96750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38815521     iterations=    12 aa    -0.464167       -0.917845        0.813939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38815521     iterations=    13 aa      1.16881         1.83020        0.400245    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79506089     iterations=    19 aa     -2.62102       -0.868444       -0.131799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38815521     iterations=    16 aa     -1.10078        0.278106        -1.63937    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60982513     iterations=    22 aa     -1.07582       -0.452013         2.20619    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60982513     iterations=    21 aa      2.05979       -0.922481        0.424565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09027541     iterations=    18 aa    -0.519304         1.87634       -0.536131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96162020     iterations=    12 aa     0.100975         1.79365        -2.51242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91377627     iterations=     9 aa     0.191557        -2.00999         2.26894    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03785631     iterations=    17 aa     -1.39671        0.683235        0.736310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38815521     iterations=    10 aa      2.17623        0.338314       -0.577949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00431833     iterations=     8 aa      1.43284         1.91790         1.49377    
guidesymopt> BEST orientation guidesym value     -20.60982513     for aa     -1.075822089       -0.4520133330         2.206186971     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3843099     RMS=    0.7776344545E-02
guidesymcheck> mean and sd:         0.4126596570        0.2487022600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.1793136964        1.1793136964       -3.3387408604
guidesymcheck> mean and sd:         0.4331947037        0.3039471474 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3506555211        2.1552246796       -3.4970930782
      49        1.5520661970        2.1127574631       -3.7280551710
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64937 E=     -119.4577649268 steps=   63 RMS= 0.72857E-02                               t=     3914.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64938 E=     -120.0245370220 steps=   61 RMS= 0.75776E-02                               t=     3914.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64939 E=    -118.182277590675     steps=  114 RMS= 0.77594E-02 Markov E=    -121.384309941183     t=     3914.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64940 E=    -120.093485118473     steps=  166 RMS= 0.54789E-02 Markov E=    -121.384309941183     t=     3914.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64941 E=    -120.282024920423     steps=   64 RMS= 0.71226E-02 Markov E=    -121.384309941183     t=     3914.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64942 E=    -120.879339363653     steps=   89 RMS= 0.79701E-02 Markov E=    -121.384309941183     t=     3914.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64943 E=    -120.289415112911     steps=   89 RMS= 0.77614E-02 Markov E=    -121.384309941183     t=     3914.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64944 E=    -120.991656449612     steps=   85 RMS= 0.64126E-02 Markov E=    -121.384309941183     t=     3914.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64945 E=    -121.392000210751     steps=   67 RMS= 0.74330E-02 Markov E=    -121.384309941183     t=     3914.7
guidesymopt> initial guidesym value for identity orientation=    -19.91537016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64469355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96013352     iterations=     6 aa      1.08874        -1.20350       -0.602622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77513002     iterations=    14 aa     -2.26626        -1.55266        0.943403E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64469355     iterations=    11 aa    -0.115118E-01     1.01370        -1.40128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85186568     iterations=     6 aa      2.75051         1.00388        0.283528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97552588     iterations=    13 aa     -1.20821       -0.907183        0.768305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33494626     iterations=    10 aa    -0.266440         2.38061         1.11317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86045659     iterations=    17 aa      1.03804        -1.59506        0.668347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10330936     iterations=    12 aa     0.483810         1.01592         1.49757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99400318     iterations=     7 aa      1.37638        0.356982        0.372240    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05390516     iterations=    10 aa      2.32791         1.97839        0.603956E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64469355     iterations=    11 aa    -0.796928        0.486819        0.465767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33494626     iterations=    19 aa     0.280431        -1.19652         2.05947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07634426     iterations=     7 aa     0.619444        -1.21573         1.83068    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64469355     iterations=    16 aa     -2.39696        -1.70356        -1.44827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10330936     iterations=    17 aa     -1.96051       -0.842771        0.125611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97552588     iterations=    10 aa     -1.42612        0.532402       -0.852506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10330936     iterations=    14 aa     0.376403         1.10011         1.70035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10330936     iterations=    15 aa    -0.839715        -2.16567         1.00732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10211883     iterations=     9 aa     0.789764       -0.679652        -2.14532    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64469355     iterations=    10 aa    -0.608811        0.696467       -0.981377E-01
guidesymopt> BEST orientation guidesym value     -20.64469355     for aa     -2.396962385        -1.703564484        -1.448268492     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3920002     RMS=    0.7432964753E-02
guidesymcheck> mean and sd:         0.4281437653        0.2979355264 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.3237680226        1.3237680226       -3.5741275038
      49        1.5069945414        1.5069945414       -3.7313616942
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64946 E=     -119.4574802529 steps=   85 RMS= 0.77685E-02                               t=     3914.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64947 E=     -120.0245474586 steps=   59 RMS= 0.64728E-02                               t=     3914.9
guidesymcheck> mean and sd:         0.4075636817        0.2503025988 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.1740445345        1.3957457288       -3.4028459903
      16        1.2034514742        1.7268007100       -3.4498273039
guidesymcheck> suggest replacing atom       16 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64948 E=     -120.3927586011 steps=   61 RMS= 0.78395E-02                               t=     3914.9
guidesymcheck> suggest replacing atom       46 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64949 E=     -120.8057560660 steps=   62 RMS= 0.67828E-02                               t=     3914.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64950 E=    -119.199355886298     steps=  137 RMS= 0.75712E-02 Markov E=    -121.392000210751     t=     3915.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64951 E=    -120.005676561590     steps=   89 RMS= 0.72268E-02 Markov E=    -121.392000210751     t=     3915.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64952 E=    -121.399307044317     steps=   91 RMS= 0.62429E-02 Markov E=    -121.392000210751     t=     3915.1
guidesymopt> initial guidesym value for identity orientation=    -19.92559255    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63106517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03832812     iterations=    13 aa     0.637923         1.59871         1.85696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36410459     iterations=    13 aa      2.26252       -0.227037       -0.837327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96789082     iterations=    11 aa    -0.230426         1.23961         1.17638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14194187     iterations=     9 aa     -2.10648        0.703882E-01    0.992096    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83789733     iterations=    12 aa      2.57655        0.557005         1.97966    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63106517     iterations=    12 aa      2.36274       -0.245031E-01    0.838779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06084841     iterations=     8 aa      2.51824         1.73143       -0.576255E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96789082     iterations=    10 aa     -1.23792        -1.53603       -0.248504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36410459     iterations=    13 aa     -1.09626        0.359451        -1.73876    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63106517     iterations=    20 aa      1.09926        -1.94330       -0.275445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36410459     iterations=    16 aa     -1.03569        0.811929        -2.33737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96789082     iterations=    12 aa      1.48503       -0.269532        -2.15415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83672324     iterations=    10 aa    -0.471586       -0.470655         2.69164    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63106517     iterations=    12 aa    -0.549277        0.744786       -0.241308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03832812     iterations=    10 aa      1.16220       -0.984888        -1.19062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36410459     iterations=     6 aa      2.04732        -1.50498        -1.32289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97754731     iterations=    12 aa     -1.11320        0.341213        0.657163E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63106517     iterations=     8 aa    -0.890018E-01    0.988406        -1.24810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77063284     iterations=    10 aa     0.475506         1.10311         2.78397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96789082     iterations=    11 aa     0.208466         1.17632        0.551248    
guidesymopt> BEST orientation guidesym value     -20.63106517     for aa    -0.8900178091E-01    0.9884058423        -1.248101951     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3993070     RMS=    0.6242873703E-02
guidesymcheck> mean and sd:         0.4092355695        0.2518796678 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.1736943511        1.1736943511       -3.0983509817
      16        1.2421374074        1.2421374074       -3.4410642552
guidesymcheck> suggest replacing atom       16 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64953 E=     -121.4143001194 steps=   74 RMS= 0.79944E-02                               t=     3915.2
guidesymcheck> suggest replacing atom       46 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64954 E=     -120.8150738702 steps=   68 RMS= 0.79413E-02                               t=     3915.2
guidesymcheck> mean and sd:         0.4260228823        0.2950761313 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3121115396        2.0428614426       -3.6605046128
      49        1.5327612475        2.0377731816       -3.5972753407
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64955 E=     -119.4574224111 steps=   81 RMS= 0.67396E-02                               t=     3915.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64956 E=     -120.0250337181 steps=   69 RMS= 0.62773E-02                               t=     3915.3
guidesymcheck> new minimum improves the energy from     -121.3993070     to     -121.4143001    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64957 E=    -120.945365534383     steps=   77 RMS= 0.73944E-02 Markov E=    -121.414300119430     t=     3915.3
guidesymopt> initial guidesym value for identity orientation=    -19.91250600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60372191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06263110     iterations=    12 aa     -1.67860         1.73546        0.877702E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13379794     iterations=     8 aa     -2.52018        -1.12433         1.55729    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60372191     iterations=    10 aa    -0.969619        0.110812         1.24976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07106172     iterations=    13 aa     0.770762        -3.08678       -0.129058    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07106172     iterations=     8 aa    -0.180796E-01   -0.968559E-01     1.31472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91932225     iterations=    10 aa      1.90479       -0.176945E-01    0.122791    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76699852     iterations=    12 aa     0.445612       -0.283969        -2.29020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88943130     iterations=    18 aa    -0.592180        0.947657         2.20352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88011638     iterations=     8 aa    -0.587466         1.20823         1.60960    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06263110     iterations=     6 aa     0.807759       -0.733750E-01     1.53501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01111337     iterations=    18 aa    -0.994407        -2.19431        0.686149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36069655     iterations=     9 aa      2.19867        -1.03080        -1.16919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92036970     iterations=     7 aa      2.72325       -0.546294        0.567706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13379794     iterations=     8 aa     -1.78711         1.26117        0.660273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92036970     iterations=     6 aa    -0.691262       -0.248539         2.82670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06263110     iterations=     8 aa     0.320514       -0.661248       -0.424012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36069655     iterations=    12 aa      1.82886        -1.95711        -1.44817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80608840     iterations=     9 aa     0.909781         1.22014        -1.19980    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60372191     iterations=    11 aa     0.181087         1.03594        -1.76028    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.60372191     iterations=    12 aa     0.281938         1.04637        -1.92199    
guidesymopt> BEST orientation guidesym value     -20.60372191     for aa    -0.8208183099        0.4200482339        0.5865333047     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4143001     RMS=    0.7394398488E-02
guidesymcheck> mean and sd:         0.4132373639        0.2709813601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.3118625066        1.3118625066       -3.1306580578
guidesymcheck> mean and sd:         0.4297302939        0.3101577117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3937451390        2.0357454107       -3.7302845366
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64958 E=    -121.415292930883     steps=   74 RMS= 0.78451E-02 Markov E=    -121.414300119430     t=     3915.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64959 E=    -120.485693147594     steps=   86 RMS= 0.63215E-02 Markov E=    -121.415292930883     t=     3915.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64960 E=    -120.895272427228     steps=   73 RMS= 0.70099E-02 Markov E=    -121.415292930883     t=     3915.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64961 E=    -121.291663323598     steps=   99 RMS= 0.65331E-02 Markov E=    -121.415292930883     t=     3915.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64962 E=    -118.282141888500     steps=  132 RMS= 0.70214E-02 Markov E=    -121.415292930883     t=     3915.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64963 E=    -120.453101876227     steps=  102 RMS= 0.71967E-02 Markov E=    -121.415292930883     t=     3915.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64964 E=    -120.333304461440     steps=  155 RMS= 0.62537E-02 Markov E=    -121.415292930883     t=     3915.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64965 E=    -119.450499014399     steps=  123 RMS= 0.75060E-02 Markov E=    -121.415292930883     t=     3915.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64966 E=    -120.477442811218     steps=  160 RMS= 0.59208E-02 Markov E=    -121.415292930883     t=     3915.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64967 E=    -120.917740914171     steps=   66 RMS= 0.63541E-02 Markov E=    -121.415292930883     t=     3916.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64968 E=    -120.169774955593     steps=   99 RMS= 0.78453E-02 Markov E=    -121.415292930883     t=     3916.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64969 E=    -121.149284564731     steps=   92 RMS= 0.61189E-02 Markov E=    -121.415292930883     t=     3916.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64970 E=    -119.650071611978     steps=   92 RMS= 0.69473E-02 Markov E=    -121.415292930883     t=     3916.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64971 E=    -120.615006942016     steps=   99 RMS= 0.74953E-02 Markov E=    -121.415292930883     t=     3916.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64972 E=    -120.098619541063     steps=   95 RMS= 0.71448E-02 Markov E=    -121.415292930883     t=     3916.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64973 E=    -120.825038368323     steps=   97 RMS= 0.67571E-02 Markov E=    -121.415292930883     t=     3916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64974 E=    -121.414619260092     steps=   63 RMS= 0.75635E-02 Markov E=    -121.415292930883     t=     3916.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64975 E=    -120.917723680401     steps=   65 RMS= 0.67930E-02 Markov E=    -121.414619260092     t=     3916.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64976 E=    -119.828036350638     steps=  107 RMS= 0.75972E-02 Markov E=    -121.414619260092     t=     3916.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64977 E=    -119.443885744493     steps=   76 RMS= 0.63559E-02 Markov E=    -121.414619260092     t=     3916.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64978 E=    -120.110667794020     steps=  132 RMS= 0.69970E-02 Markov E=    -121.414619260092     t=     3916.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64979 E=    -121.593373506498     steps=  114 RMS= 0.76251E-02 Markov E=    -121.414619260092     t=     3916.6
guidesymopt> initial guidesym value for identity orientation=    -19.95163929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65671924    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18117009     iterations=     8 aa     -1.27928        -1.83523        0.741736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03832186     iterations=    10 aa      2.46260        -1.79777        0.405776E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07391102     iterations=    10 aa     -1.77030        -1.95497         1.76863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04076015     iterations=     7 aa    -0.912568E-01    -1.73302        0.439718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97057196     iterations=    18 aa    -0.314593        -2.05125         1.56465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83762568     iterations=    19 aa     0.495965        -2.02214        -1.58922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18262025     iterations=    10 aa     -1.37182         1.26579        -1.10710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07504454     iterations=     8 aa     0.517868         1.62736        -1.42872    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65671924     iterations=    12 aa     0.472295E-01     1.01916        -1.47581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04439583     iterations=    10 aa     0.922628E-01   -0.114604        0.711937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48044445     iterations=     8 aa      2.20462       -0.395761       -0.906531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21310148     iterations=     7 aa    -0.224965E-01    -1.06098       -0.737125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92810359     iterations=     8 aa      1.24786         1.42452        -1.17606    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65671924     iterations=    15 aa    -0.291713        0.903938       -0.818780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11377844     iterations=    11 aa    -0.131053       -0.807400        -1.62003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92306922     iterations=    15 aa     -2.46626        0.812377        -1.13754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18262025     iterations=    17 aa     -1.70881       -0.290104        0.213857    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12163757     iterations=    11 aa     0.888645        -1.42322         1.22652    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03948422     iterations=    10 aa     0.253288        -1.47238         1.27052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07117739     iterations=    11 aa     0.546843E-01     1.42863         1.67385    
guidesymopt> BEST orientation guidesym value     -20.65671924     for aa    -0.3507267768        0.8735772992       -0.6901709445     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5933735     RMS=    0.7625097920E-02
guidesymcheck> mean and sd:         0.4138745842        0.2560195707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.2784313570        1.2784313570       -3.8080628193
guidesymcheck> mean and sd:         0.4432203996        0.3067297932 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4117238741        2.1682994662       -3.5893811530
      49        1.4834706659        2.0137689499       -3.6653798666
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64980 E=     -119.5781172241 steps=   60 RMS= 0.74014E-02                               t=     3916.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64981 E=     -120.1899099708 steps=   73 RMS= 0.79152E-02                               t=     3916.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64982 E=    -120.899977339788     steps=  113 RMS= 0.69209E-02 Markov E=    -121.593373506498     t=     3916.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64983 E=    -121.442290797728     steps=   53 RMS= 0.67241E-02 Markov E=    -121.593373506498     t=     3916.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64984 E=    -120.507365701792     steps=  119 RMS= 0.76216E-02 Markov E=    -121.593373506498     t=     3916.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64985 E=    -121.357335795266     steps=   58 RMS= 0.71332E-02 Markov E=    -121.593373506498     t=     3916.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64986 E=    -121.319483758977     steps=   97 RMS= 0.72121E-02 Markov E=    -121.593373506498     t=     3917.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64987 E=    -120.428453255788     steps=   76 RMS= 0.75273E-02 Markov E=    -121.593373506498     t=     3917.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64988 E=    -120.706457129993     steps=  126 RMS= 0.46869E-02 Markov E=    -121.593373506498     t=     3917.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64989 E=    -121.574843397154     steps=   81 RMS= 0.71498E-02 Markov E=    -121.593373506498     t=     3917.1
guidesymopt> initial guidesym value for identity orientation=    -19.95494115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71743152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17730953     iterations=    10 aa    -0.979574         2.37149         1.37375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15039009     iterations=    14 aa      1.89728         2.12386        -1.06923    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17730953     iterations=     7 aa    -0.790319         2.39014         1.32033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17730953     iterations=    20 aa    -0.948622         2.37533         1.36537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87399998     iterations=     8 aa    -0.393439        -3.01849       -0.434847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06349152     iterations=     8 aa      1.35119        -2.73290       -0.450818E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94854296     iterations=    12 aa     -1.31703       -0.643283        -2.68280    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71743152     iterations=    19 aa    -0.378940        0.914820       -0.628375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15039009     iterations=    17 aa     0.154019         2.53245       -0.663898    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71743152     iterations=    15 aa      1.55857        -1.51035        0.761347E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17730953     iterations=    12 aa     -1.08699        0.589548        -2.02824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17730953     iterations=    13 aa      2.21322        0.880282E-01   -0.682612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92476955     iterations=     8 aa      1.86203        -1.97625         1.32466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71493618     iterations=    10 aa    -0.778322         1.83356        0.967877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95184506     iterations=    19 aa      1.94978        0.170028         1.56981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81598472     iterations=     9 aa    -0.349048        0.463499         2.97911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92989373     iterations=    10 aa     0.814442       -0.865476       -0.127001    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71743152     iterations=    11 aa     0.393750        -2.20562       -0.626901    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71743152     iterations=    23 aa     -1.05011        0.116652         1.32664    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71743152     iterations=     9 aa     -1.12811       -0.201968         1.84036    
guidesymopt> BEST orientation guidesym value     -20.71743152     for aa     0.3937502939        -2.205618802       -0.6269013701     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5748434     RMS=    0.7149784037E-02
guidesymcheck> mean and sd:         0.4214246223        0.2955065833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.3363100712        1.3363100712       -2.9198806734
guidesymcheck> mean and sd:         0.4002478836        0.2587777469 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.2411581534        1.6254637579       -3.7717431847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64990 E=    -121.615718838770     steps=   85 RMS= 0.38428E-02 Markov E=    -121.574843397154     t=     3917.2
guidesymopt> initial guidesym value for identity orientation=    -19.95578114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01210938    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23505726     iterations=    11 aa      2.18241        0.170153       -0.643260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85887163     iterations=    21 aa     0.428435       -0.220645        -2.24420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79022334     iterations=    12 aa     0.513638         1.44115        -1.05758    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40099831     iterations=    17 aa    -0.745798E-01    -2.27793       -0.872145    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87297718     iterations=    14 aa    -0.938503         2.27316        0.771186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23505726     iterations=    20 aa     -2.58609         1.69242         1.62161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96243452     iterations=    10 aa     0.489546        -1.12457       -0.738465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96243452     iterations=    12 aa      1.19744       -0.310842        0.847663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82033434     iterations=     8 aa      2.02709        0.318700        0.727787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98068992     iterations=     6 aa     0.843220        0.468341        0.164429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91540323     iterations=    23 aa    -0.997102         1.84714        -1.56873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98900301     iterations=    13 aa      2.14218        0.950308       -0.467830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94595920     iterations=     9 aa      1.28982        -1.22758        0.159395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89925499     iterations=    12 aa     0.431236         1.17379        0.149146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95996551     iterations=     9 aa      2.07226        0.609998       -0.892395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24494357     iterations=    14 aa    -0.911356       -0.225504         2.15727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95337429     iterations=     7 aa      2.84749         1.13054       -0.923228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23505726     iterations=    13 aa     0.806685         2.03887        0.658783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92564111     iterations=    12 aa      1.96203        -1.45248        -2.24126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05191197     iterations=    18 aa     -2.49902       -0.493458        0.815694    
guidesymopt> BEST orientation guidesym value     -20.40099831     for aa    -0.7457980020E-01    -2.277932209       -0.8721448012     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6157188     RMS=    0.3842759927E-02
guidesymcheck> mean and sd:         0.4725356485        0.3803685288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.2913033462        2.2913033462       -3.6956868922
guidesymcheck> mean and sd:         0.4479363758        0.3277332304 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9240668405        4.2153701867       -3.6956868922
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64991 E=    -120.921511201480     steps=   80 RMS= 0.72258E-02 Markov E=    -121.615718838770     t=     3917.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64992 E=    -120.862824484756     steps=   86 RMS= 0.60610E-02 Markov E=    -121.615718838770     t=     3917.4
guidesymopt> initial guidesym value for identity orientation=    -19.80544800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31719047    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79029368     iterations=     9 aa     -1.94570         1.07082        -1.37476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05396799     iterations=    12 aa     0.869258         3.22158         1.05701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82814248     iterations=    16 aa     -1.25117       -0.225420        -1.52309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94205447     iterations=    19 aa     0.669258       -0.330385        0.750825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90073043     iterations=    12 aa    -0.641598        -2.31051        0.890905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90073043     iterations=    18 aa     0.737060        0.546897        0.367306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67506995     iterations=    13 aa      2.62043       -0.477233       -0.955417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77910289     iterations=    12 aa     0.977991        -1.30680        -1.47735    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94205447     iterations=     6 aa     0.845340        0.715677         2.90705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69916511     iterations=     8 aa      2.01376        0.471516        0.754278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73347133     iterations=     9 aa     -1.98362         1.07839       -0.797667E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79811877     iterations=     8 aa     0.682506         2.32903         1.71862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83654125     iterations=     7 aa     -1.50642        -1.95859        -1.13788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90073043     iterations=     7 aa     0.719688        0.572962        0.430466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88197791     iterations=    10 aa     -1.03800        -1.95675        0.335608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76631824     iterations=    12 aa      1.64443        0.118049         1.35204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.50172221     iterations=    10 aa     -1.14588         2.32016        0.557406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76671970     iterations=    10 aa     -2.23804         1.24109        -1.68605    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.31719047     iterations=    19 aa      2.24283       -0.112982        0.853947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94205447     iterations=    20 aa     0.873232        0.438634         2.48320    
guidesymopt> BEST orientation guidesym value     -20.31719047     for aa      2.242832585       -0.1129819499        0.8539470786     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8628245     RMS=    0.6061033895E-02
guidesymcheck> mean and sd:         0.4551469751        0.3340247993 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.4882517633        1.4882517633       -3.6397155699
       7        1.6839977291        1.6839977291       -3.7681164545
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64993 E=     -120.1910706341 steps=  118 RMS= 0.66332E-02                               t=     3917.5
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      64994 E=     -119.0348344263 steps=   60 RMS= 0.69016E-02                               t=     3917.5
guidesymcheck> mean and sd:         0.4355347721        0.2896109100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64995 E=    -119.395823932844     steps=   69 RMS= 0.68840E-02 Markov E=    -120.862824484756     t=     3917.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64996 E=    -120.534996697258     steps=   94 RMS= 0.80000E-02 Markov E=    -120.862824484756     t=     3917.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64997 E=    -120.369163805936     steps=   80 RMS= 0.75534E-02 Markov E=    -120.862824484756     t=     3917.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64998 E=    -121.278583823588     steps=   71 RMS= 0.65212E-02 Markov E=    -120.862824484756     t=     3917.7
guidesymopt> initial guidesym value for identity orientation=    -19.97792739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50505354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17781708     iterations=    12 aa    -0.868602       -0.630375         2.82430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04818573     iterations=    15 aa      2.85056         1.13492       -0.227671E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04818573     iterations=    11 aa      2.82774        -1.26957       -0.976492E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91868497     iterations=     7 aa     0.396136         2.57613         1.88699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85840506     iterations=    10 aa     0.370060         1.18594       -0.961994E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01605453     iterations=    11 aa    -0.919220         1.91971        -1.62452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17781708     iterations=    14 aa    -0.576208        0.448902        0.414434    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97130458     iterations=    12 aa     -1.95733       -0.186103        -1.91698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79934034     iterations=     6 aa     -1.67271       -0.610736        -2.05614    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.50505354     iterations=    11 aa      1.15885        -1.78430       -0.237693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74141157     iterations=    10 aa    -0.583522         2.36612       -0.995029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75436124     iterations=    22 aa     0.512116        0.811120         2.46631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84807923     iterations=     8 aa     0.376485        0.186952       -0.493093    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01605453     iterations=    14 aa    -0.157735         2.43568        -1.99907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85840506     iterations=    17 aa      1.37383        0.454733        -1.70697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97730579     iterations=     7 aa    -0.602689       -0.713850        0.825368    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01605453     iterations=     9 aa     -1.71245       -0.477683        0.284756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93725782     iterations=    14 aa     0.883677       -0.435459        -1.71044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93725782     iterations=    24 aa     -1.32285        -1.92967        0.521552    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97730579     iterations=    18 aa      1.94793         1.10155        0.970695E-01
guidesymopt> BEST orientation guidesym value     -20.50505354     for aa    -0.2365649649E-02     1.124100057        -1.399882302     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2785838     RMS=    0.6521158558E-02
guidesymcheck> mean and sd:         0.4469591922        0.3239494715 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4500010134        0.3246448657 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      64999 E=    -120.129186163940     steps=   70 RMS= 0.56935E-02 Markov E=    -121.278583823588     t=     3917.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65000 E=    -120.771769256348     steps=   79 RMS= 0.76068E-02 Markov E=    -121.278583823588     t=     3917.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65001 E=    -118.342507358461     steps=   94 RMS= 0.71466E-02 Markov E=    -121.278583823588     t=     3917.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65002 E=    -120.487009987242     steps=   83 RMS= 0.52862E-02 Markov E=    -121.278583823588     t=     3917.9
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65003 E=    -121.369308200386     steps=   47 RMS= 0.76108E-02 Markov E=    -121.278583823588     t=     3917.9
guidesymopt> initial guidesym value for identity orientation=    -19.94514744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60402847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05298048     iterations=     9 aa    -0.377254E-01   -0.873055E-01     1.30450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86223086     iterations=     8 aa     -1.66540        0.134894         1.92404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98468167     iterations=    10 aa      2.19649        0.479014       -0.249549    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60402847     iterations=    21 aa      2.30110        0.569954         1.15484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98468167     iterations=     9 aa      2.19604        0.480726       -0.248702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05298048     iterations=    13 aa    -0.415256E-01   -0.844515E-01     1.20634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03710831     iterations=    25 aa    -0.650802         2.36145       -0.413151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01066686     iterations=    10 aa     -1.44025        -1.18588        0.889948    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80669770     iterations=    14 aa     0.473870         1.28188       -0.720335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90379588     iterations=     7 aa     0.278995       -0.850514         1.69632    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90177906     iterations=     5 aa     -1.33434       -0.148332        -1.65373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80822641     iterations=     7 aa     0.490671       -0.143916        -1.98892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88315034     iterations=     8 aa     0.938226        0.761973       -0.800949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18368047     iterations=    11 aa     0.148624        0.818315        -1.69784    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90429061     iterations=     9 aa     -2.10442       -0.899754         1.46488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74058039     iterations=    12 aa     -2.31181        -1.20159       -0.351131    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60402847     iterations=    13 aa      2.29227        0.733067         1.21578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95258173     iterations=    10 aa     -1.97755        -1.02469        0.100013    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95258173     iterations=    20 aa    -0.825812        -2.23493        0.866913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18368047     iterations=    12 aa      2.40981       -0.619907        0.540384    
guidesymopt> BEST orientation guidesym value     -20.60402847     for aa      2.301104811        0.5699535421         1.154844295     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3693082     RMS=    0.7610779110E-02
guidesymcheck> mean and sd:         0.4423677488        0.3383447139 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4374026163        0.3311731784 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65004 E=    -120.523893506323     steps=   62 RMS= 0.62154E-02 Markov E=    -121.369308200386     t=     3918.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65005 E=    -121.370260364411     steps=   57 RMS= 0.44754E-02 Markov E=    -121.369308200386     t=     3918.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65006 E=    -121.002105710974     steps=   67 RMS= 0.65038E-02 Markov E=    -121.370260364411     t=     3918.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65007 E=    -119.923579500362     steps=  125 RMS= 0.73159E-02 Markov E=    -121.370260364411     t=     3918.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65008 E=    -120.140871842646     steps=   72 RMS= 0.70220E-02 Markov E=    -121.370260364411     t=     3918.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65009 E=    -121.676319077430     steps=  107 RMS= 0.67471E-02 Markov E=    -121.370260364411     t=     3918.2
guidesymopt> initial guidesym value for identity orientation=    -19.88257662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90733452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.93821095     iterations=    11 aa    -0.457133        0.648542        0.234904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83753159     iterations=    17 aa     0.153290       -0.882492         1.58969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74385220     iterations=    18 aa      2.00067         1.32376        -1.79653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86280972     iterations=     8 aa     -1.23171         1.03721         2.15774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90745684     iterations=    24 aa     0.441894       -0.792760        0.246939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83753159     iterations=    19 aa      2.55616       -0.548573       -0.986348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71609631     iterations=     9 aa      2.68308        0.819773E-01   -0.554105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61986237     iterations=     8 aa    -0.428747       -0.542818       -0.790547    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.48761031     iterations=     8 aa      1.76947        0.143977        -2.62277    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67263953     iterations=    10 aa    -0.181312E-01     1.44581        -1.93815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85028162     iterations=    13 aa     0.657074         2.17558         1.90539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90155571     iterations=     8 aa      1.15753       -0.194669        -1.56829    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -19.93821095     iterations=    14 aa      2.62037        0.882186E-01    0.983331    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.22277947     iterations=     9 aa     0.397525         1.16812        -1.94081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.27126736     iterations=    10 aa      1.99149         1.50895        0.852354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92865637     iterations=    12 aa    -0.869646       -0.742401        -2.96116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90733452     iterations=    15 aa    -0.123518E-01    0.461410E-01    -1.56328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72159379     iterations=     8 aa     0.526226         1.54351         1.87472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90733452     iterations=    14 aa    -0.316503E-01    0.297212E-01   -0.452954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85028162     iterations=    11 aa      1.69376       -0.389744       -0.101758    
guidesymopt> BEST orientation guidesym value     -20.22277947     for aa     0.3975245647         1.168124044        -1.940805063     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6763191     RMS=    0.6747121313E-02
guidesymcheck> mean and sd:         0.4576053548        0.3229036779 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4999959991        0.4103900373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.1597496482        2.8258125546       -3.6607578391
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65010 E=    -121.672351127571     steps=   77 RMS= 0.65595E-02 Markov E=    -121.676319077430     t=     3918.3
guidesymopt> initial guidesym value for identity orientation=    -19.92848871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96772114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60447727     iterations=     8 aa      1.90552        -1.27624        -1.85980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76652797     iterations=     6 aa      1.31428       -0.124486       -0.398618    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.96772114     iterations=     9 aa      1.23723        -2.83756       -0.218167E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.02905232     iterations=    10 aa      1.48708        0.679501        -2.76385    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64616217     iterations=     7 aa     0.894174        -1.39655         1.17613    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.11036322     iterations=    14 aa     0.242530        -2.17237         1.40809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55784476     iterations=     8 aa    -0.675508        -2.23932         1.76553    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41544555     iterations=    10 aa     -1.16821       -0.119572         1.67987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86526079     iterations=     9 aa      2.06183         1.02471       -0.551238E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75743368     iterations=     7 aa      2.24111        0.112099         1.73152    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79710049     iterations=     8 aa     -1.91861        0.589051        0.687004    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06066167     iterations=    12 aa      1.67980        -2.15057        -1.57939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75885605     iterations=     9 aa     0.142308        0.408939        0.929226    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74655701     iterations=    13 aa     -2.13038        -1.41772        0.776925    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41544555     iterations=    13 aa    -0.506049        0.898915       -0.413760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06066167     iterations=    18 aa    -0.134849        -1.14596         1.40086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67605231     iterations=    10 aa     0.399360       -0.604485         1.67168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78773553     iterations=     7 aa      2.38014         1.02941       -0.293288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06066167     iterations=    19 aa    -0.902663         2.31760         1.37401    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41544555     iterations=    14 aa     0.174774         1.14674        -1.60666    
guidesymopt> BEST orientation guidesym value     -20.41544555     for aa    -0.5060491561        0.8989152304       -0.4137599223     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6723511     RMS=    0.6559480827E-02
guidesymcheck> mean and sd:         0.4385441091        0.3384477072 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4736739107        0.4198318341 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.2774824102        2.9787831442       -3.6514144227
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65011 E=    -119.273841046626     steps=   73 RMS= 0.75533E-02 Markov E=    -121.672351127571     t=     3918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65012 E=    -120.828623919298     steps=   87 RMS= 0.50173E-02 Markov E=    -121.672351127571     t=     3918.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65013 E=    -121.059867853854     steps=   75 RMS= 0.57177E-02 Markov E=    -121.672351127571     t=     3918.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65014 E=    -121.672630079501     steps=   65 RMS= 0.58799E-02 Markov E=    -121.672351127571     t=     3918.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65015 E=    -121.454892907588     steps=   74 RMS= 0.62055E-02 Markov E=    -121.672630079501     t=     3918.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65016 E=    -121.675063902102     steps=   64 RMS= 0.67096E-02 Markov E=    -121.672630079501     t=     3918.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65017 E=    -121.672606628311     steps=   52 RMS= 0.53707E-02 Markov E=    -121.675063902102     t=     3918.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65018 E=    -120.333461583306     steps=  146 RMS= 0.66713E-02 Markov E=    -121.672606628311     t=     3918.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65019 E=    -121.672627739173     steps=   82 RMS= 0.51171E-02 Markov E=    -121.672606628311     t=     3918.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65020 E=    -121.488587586266     steps=  100 RMS= 0.62072E-02 Markov E=    -121.672627739173     t=     3918.8
guidesymopt> initial guidesym value for identity orientation=    -19.76424637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11724350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79889779     iterations=    13 aa     0.702027E-01    0.209655         2.10978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87540422     iterations=    10 aa     0.110052         2.49529       -0.861654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87375697     iterations=    14 aa    -0.912638        -1.47449         1.84012    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82198668     iterations=    17 aa    -0.454031E-01    0.296651E-01   -0.180519    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.17647653     iterations=     6 aa      2.02001        -1.03179        0.308594    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.17647653     iterations=    14 aa    -0.766721        0.467853        0.397147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89110199     iterations=    10 aa     -1.77001        0.864705        0.463085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87375697     iterations=    13 aa    -0.144950         1.85568        -2.10108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94266117     iterations=    10 aa    -0.425116        -1.03692        -1.54100    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.17647653     iterations=    17 aa      1.24321        -1.88889       -0.244164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71235510     iterations=    16 aa      1.62941        0.240852        0.791965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07358928     iterations=    14 aa      1.25895        0.711381        -1.33156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93361896     iterations=    11 aa     0.236282        0.861694        0.822696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83178697     iterations=    21 aa      2.33824        -2.08735        0.651063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75602656     iterations=    18 aa     0.133525         2.39034        0.606629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11724350     iterations=    14 aa     -1.45160        -1.33504        0.173966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.43730367     iterations=     5 aa     0.461285        0.670021        -1.05818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77512391     iterations=     8 aa     0.260327         1.77266         2.12300    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93361896     iterations=    13 aa    -0.453982        0.973447         2.11390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99998934     iterations=     6 aa    -0.350585        -1.05292         1.17640    
guidesymopt> BEST orientation guidesym value     -20.17647653     for aa      1.243206832        -1.888891566       -0.2441640455     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4885876     RMS=    0.6207194177E-02
guidesymcheck> mean and sd:         0.5136296772        0.4239044458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.6128606021        2.6128606021       -3.8468565703
guidesymcheck> mean and sd:         0.5193010267        0.4593541893 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        2.2761894853        3.5677027509       -3.2827569414
      55        2.6351420889        2.6419297671       -3.5417868999
guidesymcheck> suggest replacing atom       55 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65021 E=     -120.0440557456 steps=   98 RMS= 0.51987E-02                               t=     3918.9
guidesymcheck> suggest replacing atom       33 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65022 E=     -120.7403943950 steps=   60 RMS= 0.71122E-02                               t=     3918.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65023 E=    -120.448050998615     steps=   82 RMS= 0.57706E-02 Markov E=    -121.488587586266     t=     3919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65024 E=    -121.488269530157     steps=   61 RMS= 0.77677E-02 Markov E=    -121.488587586266     t=     3919.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65025 E=    -120.742321494703     steps=  124 RMS= 0.64310E-02 Markov E=    -121.488269530157     t=     3919.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65026 E=    -119.899270647917     steps=   96 RMS= 0.70105E-02 Markov E=    -121.488269530157     t=     3919.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65027 E=    -121.487751187514     steps=   86 RMS= 0.73966E-02 Markov E=    -121.488269530157     t=     3919.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65028 E=    -121.424735548720     steps=   60 RMS= 0.75919E-02 Markov E=    -121.487751187514     t=     3919.2
guidesymopt> initial guidesym value for identity orientation=    -19.88384073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27609838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95514209     iterations=    10 aa      1.85067        0.982772       -0.238291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95514209     iterations=    13 aa     0.429099        -1.26386         2.14639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91482494     iterations=     9 aa      1.23656        0.762753        -1.23669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91482494     iterations=     9 aa      2.11328       -0.968370         1.82124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91482494     iterations=     9 aa     -1.59666        0.803682         2.21514    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.27609838     iterations=    11 aa     0.911827        0.742282        0.198275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99641248     iterations=    13 aa    -0.471558         2.96971        -1.45442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79400681     iterations=    12 aa    -0.728060        -1.65760         2.06036    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33111406     iterations=    11 aa     0.699511         1.06337        -2.51070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58805787     iterations=     7 aa    -0.770299         2.25586         1.79149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74448850     iterations=     8 aa     0.892982         1.21067        -1.50712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74448850     iterations=     9 aa     -1.72108        -1.31159        -1.57913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00014776     iterations=    15 aa     0.234061E-01   -0.835610       -0.564293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95514209     iterations=    17 aa    -0.247579        -1.10272         1.19757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83542761     iterations=     7 aa     -1.56224         1.80455         1.46131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60398369     iterations=     9 aa     0.518539        -1.20409        0.385409    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77112833     iterations=    12 aa    -0.508713        0.402474        -2.10629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91444592     iterations=     9 aa     0.153507E-01    0.496937E-01    -2.01205    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.33111406     iterations=    11 aa     0.601568        -2.20161       -0.584479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84510060     iterations=    14 aa    -0.868209       -0.322142E-01    -1.67868    
guidesymopt> BEST orientation guidesym value     -20.33111406     for aa     0.6015678010        -2.201613573       -0.5844789123     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4247355     RMS=    0.7591866698E-02
guidesymcheck> mean and sd:         0.4372358615        0.3225828165 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8392318315        1.8392318315       -3.1931240815
guidesymcheck> mean and sd:         0.4978949917        0.4857145603 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        2.5920654672        3.6592619706       -3.4993597789
      13        2.7964630435        3.3779857572       -3.8373647514
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65029 E=     -120.2627130609 steps=   66 RMS= 0.78934E-02                               t=     3919.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65030 E=     -121.4253147349 steps=   32 RMS= 0.69571E-02                               t=     3919.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65031 E=    -121.025445065180     steps=   83 RMS= 0.70203E-02 Markov E=    -121.424735548720     t=     3919.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65032 E=    -118.538113696869     steps=  166 RMS= 0.72413E-02 Markov E=    -121.424735548720     t=     3919.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65033 E=    -121.524155242583     steps=   64 RMS= 0.41860E-02 Markov E=    -121.424735548720     t=     3919.5
guidesymopt> initial guidesym value for identity orientation=    -19.73148602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38392601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12114534     iterations=    15 aa    -0.346042        -1.12207        -2.56933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64814361     iterations=    11 aa     -2.07065       -0.232640        0.835107    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38392601     iterations=    11 aa    -0.118401         1.01950        -1.20754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88366318     iterations=    13 aa     0.659991        -1.65329        0.186945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85836648     iterations=     7 aa     -1.96037        0.920017         1.04818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12114534     iterations=    10 aa     0.389367         2.61889        -1.12929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12114534     iterations=    14 aa    -0.582586         2.38969       -0.838161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62569408     iterations=     7 aa     -1.97269        0.381010        0.903066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02216510     iterations=    17 aa     0.189636       -0.108051E-01   -0.870888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12114534     iterations=    10 aa     -2.25635        0.495204        0.264179    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38392601     iterations=    13 aa     0.854206        -2.04400       -0.424502    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77634652     iterations=    14 aa    -0.489146        -1.36782       -0.813072    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02216510     iterations=    15 aa    -0.295975        -3.03258        0.249696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13899825     iterations=     9 aa     -2.00738        0.802441        -1.24122    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38392601     iterations=    14 aa      1.67494        0.739248        -3.29977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13899825     iterations=     9 aa     -1.38857         2.21945        -1.81256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12114534     iterations=    13 aa    -0.173837        -1.08574        -2.32321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71070660     iterations=     6 aa     -1.68957        0.696117         1.85671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11984617     iterations=    13 aa     -2.49123        0.956720        -1.13789    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.38392601     iterations=    14 aa      1.69472        -1.38070        0.128846    
guidesymopt> BEST orientation guidesym value     -20.38392601     for aa      1.674941378        0.7392482519        -3.299769423     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5241552     RMS=    0.4186004739E-02
guidesymcheck> mean and sd:         0.5080676088        0.4943377097 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.2406040916        2.2406040916       -3.5486515437
      13        2.8273043919        2.8273043919       -3.8293135372
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65034 E=     -119.7392993200 steps=   77 RMS= 0.69373E-02                               t=     3919.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65035 E=     -121.5238212963 steps=   27 RMS= 0.58992E-02                               t=     3919.6
guidesymcheck> mean and sd:         0.4868215409        0.4321427988 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.9911442910        4.8184486829       -3.8306341497
      55        2.0970379509        4.3376420425       -3.5471595845
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65036 E=     -119.5741034145 steps=   63 RMS= 0.69825E-02                               t=     3919.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65037 E=     -121.5239319228 steps=   31 RMS= 0.59431E-02                               t=     3919.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65038 E=    -120.546484863762     steps=   95 RMS= 0.58192E-02 Markov E=    -121.524155242583     t=     3919.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65039 E=    -120.551765022692     steps=   87 RMS= 0.79053E-02 Markov E=    -121.524155242583     t=     3919.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65040 E=    -121.376996944040     steps=   58 RMS= 0.64652E-02 Markov E=    -121.524155242583     t=     3919.8
guidesymopt> initial guidesym value for identity orientation=    -19.91492478    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32852301    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99998224     iterations=     7 aa      1.81939        -1.82513        0.849620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32094512     iterations=    14 aa      1.70571       -0.920073        0.787870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14559590     iterations=    12 aa     -1.20268         1.65043        0.435371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01471710     iterations=    19 aa      2.41854        -1.79356       -0.201315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15657357     iterations=    15 aa      1.74932        0.342850        -1.27081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01925334     iterations=    11 aa     -2.37962        0.769161        0.562347    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.36326823     iterations=     8 aa    -0.927121        -2.14360        0.276619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31902437     iterations=    16 aa      2.21916        0.136427        -1.19996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82945909     iterations=     8 aa    -0.640886        0.170348        -1.96051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94425161     iterations=     7 aa     -1.61397        0.484745E-02    0.555825    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18827047     iterations=    11 aa     0.874095       -0.388627        0.889403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.37076090     iterations=    24 aa     0.361764         1.26742         1.14005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11264919     iterations=     7 aa      1.22204         1.48153        -1.19594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07912420     iterations=    11 aa      2.54934       -0.853873        -1.07094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16468536     iterations=    12 aa     0.638286        -1.70010        -1.99178    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.52125287     iterations=    16 aa      2.33001        0.973512         1.25834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14983776     iterations=    11 aa      3.03122        0.421637        -1.57665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32094512     iterations=    12 aa     -2.08558        -1.30832        -1.83203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36326823     iterations=     8 aa    -0.531004        -2.30400        0.454743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37076090     iterations=    12 aa     0.627922        -2.19150         1.51815    
guidesymopt> BEST orientation guidesym value     -20.52125287     for aa      2.330006725        0.9735117029         1.258336673     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3769969     RMS=    0.6465223797E-02
guidesymcheck> mean and sd:         0.4823021611        0.3731925404 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.9855441503        1.9855441503       -3.5304942573
guidesymcheck> mean and sd:         0.5094296180        0.4715436510 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        3.0229539770        4.5821940497       -3.6065064870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65041 E=    -121.331576980943     steps=   53 RMS= 0.76578E-02 Markov E=    -121.376996944040     t=     3919.8
guidesymopt> initial guidesym value for identity orientation=    -20.17505238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62911381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50746827     iterations=     8 aa     0.990938        0.457328E-02    -1.81276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13340756     iterations=    10 aa     -1.38662         1.44037       -0.346681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50746827     iterations=    18 aa    -0.616523        0.884207         2.22342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89504510     iterations=     8 aa    -0.873690        0.703817        -1.28980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31257950     iterations=     4 aa     -1.75405        -1.26869        -2.04218    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11974820     iterations=     9 aa     0.831771        -1.78750        -1.30360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56919092     iterations=    11 aa     -1.76766         1.44640       -0.245688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12313602     iterations=     9 aa     -1.61905       -0.235643        0.759137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36704582     iterations=    22 aa     0.408519        -1.22025         1.48233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22895897     iterations=    21 aa    -0.730251        -1.34598        0.539384E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12543797     iterations=    18 aa      2.75911        0.684287        0.298431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59271328     iterations=     8 aa     -2.00291        0.186639       -0.969318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14643719     iterations=    14 aa     0.868249        0.349709        -2.34339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42917033     iterations=    17 aa    -0.704736       -0.980359        -2.40916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42917033     iterations=    22 aa     -2.31190        0.406218        0.732928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97927558     iterations=     9 aa      2.34950        0.116311       -0.149742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31257950     iterations=    14 aa     -1.28934        -1.50678        -1.76553    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62911381     iterations=     9 aa     0.164043       -0.136462        -2.04254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90734146     iterations=    11 aa      1.39888         1.10568        0.585422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18293398     iterations=    12 aa      2.51785        0.930178E-01   -0.806803    
guidesymopt> BEST orientation guidesym value     -20.62911381     for aa     0.1682284715        0.5831227671E-01    0.6226777209E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3315770     RMS=    0.7657757257E-02
guidesymcheck> mean and sd:         0.5736151354        0.6031812173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.4241659514        3.4241659514       -3.4994123035
guidesymcheck> mean and sd:         0.5351183345        0.5016383912 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.3423974164        5.7665633678       -3.4994123035
      13        2.3438492792        3.8985908136       -3.5922554720
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65042 E=     -120.6334972677 steps=   62 RMS= 0.67471E-02                               t=     3919.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65043 E=     -119.4383315222 steps=   62 RMS= 0.77420E-02                               t=     3920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65044 E=    -120.989570817942     steps=   86 RMS= 0.70318E-02 Markov E=    -121.331576980943     t=     3920.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65045 E=    -119.491306572506     steps=  126 RMS= 0.64180E-02 Markov E=    -121.331576980943     t=     3920.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65046 E=    -120.207877733255     steps=   95 RMS= 0.67991E-02 Markov E=    -121.331576980943     t=     3920.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65047 E=    -118.753505343378     steps=   79 RMS= 0.77959E-02 Markov E=    -121.331576980943     t=     3920.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65048 E=    -121.061460414525     steps=   63 RMS= 0.76909E-02 Markov E=    -121.331576980943     t=     3920.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65049 E=    -121.332358345682     steps=   68 RMS= 0.40692E-02 Markov E=    -121.331576980943     t=     3920.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65050 E=    -120.729282392418     steps=   66 RMS= 0.63858E-02 Markov E=    -121.332358345682     t=     3920.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65051 E=    -121.324441355192     steps=   75 RMS= 0.48928E-02 Markov E=    -121.332358345682     t=     3920.3
guidesymopt> initial guidesym value for identity orientation=    -20.02346190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57837950    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57837950     iterations=    14 aa     0.659037        -3.02367        0.288197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78595124     iterations=    10 aa    -0.974105       -0.501357        0.728953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31141548     iterations=    14 aa     0.565373       -0.742050E-01    -1.91107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47821743     iterations=     7 aa      1.22562        -2.28078         1.00838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04441438     iterations=     9 aa    -0.195817       -0.314275E-01    0.532870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30881464     iterations=     9 aa     -1.36446        0.311035         1.46609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55666906     iterations=     9 aa    -0.922152       -0.802574         2.75008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04441438     iterations=    16 aa    -0.130569       -0.204743         2.21399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47245325     iterations=    21 aa      1.32211        0.965236        -2.81327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45449201     iterations=    10 aa     -1.27790        -1.48242        0.333620    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06524636     iterations=    11 aa      1.06416        -1.01364         1.11162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47821743     iterations=    10 aa     -1.00724        -2.09464        0.162951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48085182     iterations=    10 aa     0.732426        0.969965         2.49725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06524636     iterations=    10 aa      1.04859         1.57100        -1.03231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05966142     iterations=    22 aa     0.150297        -1.03569       -0.473703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45449201     iterations=    12 aa    -0.551640        -1.98030        0.896288    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47245325     iterations=    17 aa     -1.21719       -0.128021         1.74998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15623286     iterations=    11 aa    -0.250045         1.39607        0.896865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45449201     iterations=    12 aa      1.15184        -1.14011        -2.33166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19890980     iterations=     7 aa      1.11420         1.58361        0.172752    
guidesymopt> BEST orientation guidesym value     -20.57837950     for aa     0.1740705433        0.7288747946E-01    0.5994688066E-02 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3244414     RMS=    0.4892848373E-02
guidesymcheck> mean and sd:         0.5661997558        0.5587947210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.9137861269        2.9137861269       -3.4541812755
guidesymcheck> mean and sd:         0.5333171595        0.4863010427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.2752929443        3.6627195591       -3.7539699229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65052 E=    -119.605319575489     steps=  103 RMS= 0.59266E-02 Markov E=    -121.324441355192     t=     3920.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65053 E=    -120.280055815821     steps=   98 RMS= 0.72343E-02 Markov E=    -121.324441355192     t=     3920.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65054 E=    -121.331791364548     steps=   69 RMS= 0.69261E-02 Markov E=    -121.324441355192     t=     3920.5
guidesymopt> initial guidesym value for identity orientation=    -20.11012548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67514998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35738622     iterations=     8 aa      1.03022         1.69941       -0.116912E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24366038     iterations=    19 aa      1.25791       -0.798241        -1.03727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59315351     iterations=    18 aa      1.36016       -0.455041        -1.61807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20181504     iterations=    12 aa      2.21153       -0.753664        -1.16842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55500073     iterations=    15 aa      1.09040        -1.77742       -0.193157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56271242     iterations=    24 aa     -1.66762         1.57342       -0.315268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20181504     iterations=    10 aa     0.183354        -1.23380         1.81855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35738622     iterations=     9 aa    -0.316309         2.07479        0.866930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09331546     iterations=     6 aa      1.26528         1.40493         1.76192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56271242     iterations=    11 aa     0.775475        0.833246         2.34813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11222909     iterations=    13 aa     -1.39576       -0.229850        0.605872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99632724     iterations=     7 aa     -1.40880       -0.258072         1.21823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65014963     iterations=    22 aa      2.46484        0.144971        0.828610    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65014963     iterations=    13 aa      2.37302       -0.353879        0.645010    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12596325     iterations=    10 aa    -0.184667       -0.102505        0.958830    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55500073     iterations=    13 aa      2.27568        0.970985         1.38594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48054688     iterations=    11 aa      1.38681       -0.411543        -2.21288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85600884     iterations=     9 aa      1.66672        -1.55996       -0.893835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20181504     iterations=    16 aa      1.80656         1.05100       -0.207598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35738622     iterations=    14 aa    -0.420568        -1.08006        0.291712    
guidesymopt> BEST orientation guidesym value     -20.67514998     for aa     0.1711238237        0.5432708017E-01    0.3675819495E-02 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.3317914     RMS=    0.6926094368E-02
guidesymcheck> mean and sd:         0.5740831175        0.5951194112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.1964900396        3.1964900396       -3.5078489845
guidesymcheck> mean and sd:         0.5305276435        0.5066503654 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.1040468003        5.3005368398       -3.5078489845
      13        2.2968035681        3.8617462447       -3.6063737448
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65055 E=     -120.6331307678 steps=   64 RMS= 0.75224E-02                               t=     3920.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65056 E=     -119.1694018973 steps=   52 RMS= 0.67159E-02                               t=     3920.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65057 E=    -118.731596962619     steps=  121 RMS= 0.72017E-02 Markov E=    -121.331791364548     t=     3920.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65058 E=    -120.945108278500     steps=   87 RMS= 0.71087E-02 Markov E=    -121.331791364548     t=     3920.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65059 E=    -121.332047713990     steps=   65 RMS= 0.69617E-02 Markov E=    -121.331791364548     t=     3920.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65060 E=    -120.974129298642     steps=   78 RMS= 0.65885E-02 Markov E=    -121.332047713990     t=     3920.8
guidesymopt> initial guidesym value for identity orientation=    -20.05944745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66731468    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81619295     iterations=    15 aa     0.259067        -2.37687       -0.676984    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81619295     iterations=    15 aa    -0.688920        0.505512        0.290262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36450810     iterations=    10 aa    -0.476874        -1.07945        -1.77682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66731468     iterations=    15 aa     -2.01277         1.00830        0.231471E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81619295     iterations=    23 aa     -1.29247        -2.33532        -1.16217    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81619295     iterations=    23 aa     0.643610        -2.25645       -0.514922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59477155     iterations=    12 aa     -2.80697       -0.784032       -0.325127E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38660602     iterations=    22 aa     0.615966         1.58750         1.65704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04015453     iterations=    11 aa      2.37195       -0.414588       -0.408371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48602871     iterations=    12 aa      1.43834       -0.563385        -2.54729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00708462     iterations=    14 aa    -0.684227         1.06940        -1.93920    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48064871     iterations=    18 aa     -1.21165        0.592041        -2.39819    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81619295     iterations=    14 aa    -0.267128        -2.45334       -0.870496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24297796     iterations=    11 aa    -0.238318        -1.68565        -1.03913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70004387     iterations=     8 aa     0.421661        0.592465       -0.132687E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05071599     iterations=    15 aa      1.42321         1.52530        0.973453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16177390     iterations=    14 aa      1.35266         1.70658        -1.19204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32392765     iterations=     8 aa     0.646574         1.35017        -1.16562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55519936     iterations=     9 aa    -0.476824        -1.04795        0.513105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59477155     iterations=    10 aa     0.211789        0.846914E-01    0.208751E-01
guidesymopt> BEST orientation guidesym value     -20.81619295     for aa    -0.6889203154        0.5055120829        0.2902624311     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9741293     RMS=    0.6588518019E-02
guidesymcheck> mean and sd:         0.4914349246        0.4770475300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        3.1560340321        3.1560340321       -3.6546011875
guidesymcheck> mean and sd:         0.4559717192        0.3652427611 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.7762995867        2.2652218823       -3.8835889469
      13        2.1539977022        5.3100317343       -3.6546011875
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65061 E=     -119.8256486834 steps=   77 RMS= 0.78202E-02                               t=     3920.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65062 E=     -119.8342251426 steps=   88 RMS= 0.77378E-02                               t=     3920.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65063 E=    -119.826155733000     steps=   77 RMS= 0.64648E-02 Markov E=    -120.974129298642     t=     3921.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65064 E=    -121.102162646775     steps=   88 RMS= 0.67972E-02 Markov E=    -120.974129298642     t=     3921.0
guidesymopt> initial guidesym value for identity orientation=    -19.90170780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50162480    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49979971     iterations=    19 aa     0.916862        0.576145         1.92050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00621621     iterations=     7 aa     -1.26343        -2.76946       -0.489349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32307496     iterations=    11 aa    -0.468350         2.47618        0.705767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34037745     iterations=    20 aa     0.712360         2.21699        0.563970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28241012     iterations=    13 aa     0.346329E-01     1.31893       -0.463816    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49842351     iterations=    13 aa     0.545954        -2.35388        0.883180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42616936     iterations=    10 aa     0.703174       -0.470161        0.166070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21269043     iterations=    13 aa      1.55533       -0.337199       -0.380258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28241012     iterations=     9 aa    -0.919162        0.994415        0.849975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21269043     iterations=    16 aa      1.56515       -0.262019       -0.305990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42616936     iterations=    13 aa     -1.48003         1.76723       -0.201668    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.49979971     iterations=    10 aa    -0.404132        -1.19861        -2.56194    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49979971     iterations=    11 aa     -2.12477        0.709455        0.175369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21269043     iterations=    16 aa     -1.25280        -1.10384         1.07456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13232428     iterations=    12 aa     0.537662         1.74795       -0.708027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37020480     iterations=    17 aa      2.09372        0.332318        -1.08916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00621621     iterations=    14 aa      2.78727       -0.541734        0.188508    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34076351     iterations=    12 aa     0.831867        -2.08462         1.56778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86934900     iterations=     8 aa    -0.808052       -0.564815E-01   -0.463068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37020480     iterations=    11 aa     -1.69233         1.70619         1.59488    
guidesymopt> BEST orientation guidesym value     -20.50162480     for aa     0.2136870373        0.8751915225E-01   -0.4255820934E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1021626     RMS=    0.6797178186E-02
guidesymcheck> mean and sd:         0.5691545464        0.5055099372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1318883972        2.1318883972       -3.8782035707
guidesymcheck> mean and sd:         0.5515357321        0.5057663196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3801574571        4.1317827264       -3.6491587178
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65065 E=    -119.117353510982     steps=  107 RMS= 0.63844E-02 Markov E=    -121.102162646775     t=     3921.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65066 E=    -120.836920941262     steps=  117 RMS= 0.63333E-02 Markov E=    -121.102162646775     t=     3921.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65067 E=    -121.102195596992     steps=   63 RMS= 0.66433E-02 Markov E=    -121.102162646775     t=     3921.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65068 E=    -119.664226748457     steps=  117 RMS= 0.71955E-02 Markov E=    -121.102195596992     t=     3921.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65069 E=    -120.592384099802     steps=  101 RMS= 0.72292E-02 Markov E=    -121.102195596992     t=     3921.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65070 E=    -120.781878301327     steps=  103 RMS= 0.56115E-02 Markov E=    -121.102195596992     t=     3921.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65071 E=    -121.726925362484     steps=  113 RMS= 0.62976E-02 Markov E=    -121.102195596992     t=     3921.5
guidesymopt> initial guidesym value for identity orientation=    -19.95952357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46951631    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97453233     iterations=    13 aa     -1.74611        -1.86443       -0.786093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25653551     iterations=    10 aa      1.69398         1.10510       -0.560460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45548817     iterations=    10 aa     0.479022        -2.17044       -0.572773    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67730560     iterations=    11 aa      2.70346         1.90830       -0.125128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15440615     iterations=    10 aa    -0.744146        -1.57023       -0.318609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25656022     iterations=    10 aa     0.363880E-01     1.28714         1.84338    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67730560     iterations=    11 aa     0.145344        0.129979         1.06206    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33631513     iterations=     9 aa     -1.54279       -0.302766        0.300779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33631513     iterations=    12 aa     0.927721        -1.58079        -1.57298    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67730560     iterations=    10 aa     0.689018         3.12964       -0.273550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15440615     iterations=     7 aa      1.49709        0.608420        -1.54711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21973880     iterations=    15 aa      2.60344       -0.766750        -1.03174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93021274     iterations=     9 aa     -2.25913         1.70406        0.327969    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67730560     iterations=     9 aa     0.159669       -0.145547        -1.86626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88148516     iterations=    12 aa     0.817057       -0.734958         1.88221    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25653551     iterations=    13 aa      1.66857       -0.783604         2.78470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45548817     iterations=    13 aa     -1.15905       -0.472635         2.22254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45548817     iterations=    14 aa     -1.01233        -1.30853         3.05607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11541605     iterations=    11 aa    -0.384288E-01     1.21241       -0.487990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33631513     iterations=    19 aa     -1.49169       -0.554347        0.554115    
guidesymopt> BEST orientation guidesym value     -20.67730560     for aa     0.1453441436        0.1299788027         1.062056235     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7269254     RMS=    0.6297620267E-02
guidesymcheck> mean and sd:         0.5171270313        0.5060447612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3306138834        2.3306138834       -3.8989070000
guidesymcheck> mean and sd:         0.5250673444        0.5366726043 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.6802783087        3.8352140527       -3.8142429587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65072 E=    -121.009254157200     steps=   70 RMS= 0.61033E-02 Markov E=    -121.726925362484     t=     3921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65073 E=    -120.522689187855     steps=   98 RMS= 0.79698E-02 Markov E=    -121.726925362484     t=     3921.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65074 E=    -121.130736422903     steps=   54 RMS= 0.66972E-02 Markov E=    -121.726925362484     t=     3921.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65075 E=    -120.787341910882     steps=   71 RMS= 0.61798E-02 Markov E=    -121.726925362484     t=     3921.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65076 E=    -120.069081900749     steps=  102 RMS= 0.66190E-02 Markov E=    -121.726925362484     t=     3921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65077 E=    -121.727196781694     steps=   54 RMS= 0.39717E-02 Markov E=    -121.726925362484     t=     3921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65078 E=    -120.719447218389     steps=   76 RMS= 0.71512E-02 Markov E=    -121.727196781694     t=     3921.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65079 E=    -121.727247105346     steps=   67 RMS= 0.36125E-02 Markov E=    -121.727196781694     t=     3921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65080 E=    -121.727079414709     steps=   58 RMS= 0.68092E-02 Markov E=    -121.727247105346     t=     3921.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65081 E=    -120.477113853737     steps=   84 RMS= 0.64907E-02 Markov E=    -121.727079414709     t=     3922.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65082 E=    -121.485235399981     steps=   76 RMS= 0.67417E-02 Markov E=    -121.727079414709     t=     3922.0
guidesymopt> initial guidesym value for identity orientation=    -19.89270746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45012622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16489167     iterations=    10 aa    -0.681668        -1.26630        -1.16160    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47105389     iterations=     9 aa     -1.30340        -2.34826        -1.08445    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50801413     iterations=    10 aa     0.104899        0.929921         1.11677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03902525     iterations=     8 aa    -0.638490        0.517964         1.85380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33478986     iterations=    10 aa    -0.466442        -1.12852        0.283853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45012622     iterations=    19 aa      2.50318        0.114361         1.09872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10361703     iterations=     8 aa      2.65091        0.393754       -0.338851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81611736     iterations=     8 aa     -1.57853        -1.55380         1.73223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14762679     iterations=    12 aa      1.54945         1.66426       -0.689999E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84096346     iterations=     6 aa    -0.468166        -1.67580        -1.49118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33478986     iterations=    16 aa      2.25988       -0.649191        -1.57550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22684083     iterations=    15 aa     -2.11186        0.851796        0.490688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27151575     iterations=     9 aa      1.38521       -0.855657        -1.99764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84096346     iterations=     9 aa    -0.389380E-01     1.71390        -1.01710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16489167     iterations=    23 aa     0.795538        -1.12064        0.702378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33903963     iterations=    12 aa    -0.569290         1.08013        0.273560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16489167     iterations=     8 aa      2.43703        0.453276        -1.96342    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16489167     iterations=     8 aa      1.69944         1.26518        -1.51891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05317662     iterations=    10 aa    -0.906921E-01    0.330470        0.596522    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22684083     iterations=    13 aa      1.00676       -0.444052E-01     1.46854    
guidesymopt> BEST orientation guidesym value     -20.50801413     for aa     0.1048989271        0.9299206462         1.116771444     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4852354     RMS=    0.6741704957E-02
guidesymcheck> mean and sd:         0.4943141078        0.3310388333 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5172211490        0.3700246797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7211573437        2.4013148947       -3.5461643880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65083 E=    -120.438396546420     steps=   83 RMS= 0.71361E-02 Markov E=    -121.485235399981     t=     3922.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65084 E=    -121.449745834666     steps=   79 RMS= 0.64710E-02 Markov E=    -121.485235399981     t=     3922.1
guidesymopt> initial guidesym value for identity orientation=    -19.95076754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35283708    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45850790     iterations=    21 aa      3.14542       -0.554237         1.39836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37095167     iterations=    16 aa     0.538177       -0.741090       -0.690210    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45850790     iterations=    14 aa     0.975429        0.171327        -1.50654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07700929     iterations=     8 aa    -0.689319       -0.187619        -1.39900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21574544     iterations=    11 aa      2.44807        0.447731        -1.96298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04368097     iterations=     7 aa    -0.520590        0.482004        -2.76891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23881107     iterations=     8 aa     -1.92801         1.51303         1.70624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97952157     iterations=    14 aa     -1.49093        0.569040       -0.142197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34395030     iterations=    16 aa     -1.59961        0.192305       -0.212013    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34395030     iterations=    14 aa    -0.968979        -1.56677         1.49464    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.49921506     iterations=     9 aa     0.945526         1.13311        -2.38338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04368097     iterations=     5 aa    -0.434341         2.79437        0.620844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23881107     iterations=     8 aa     -1.52939        0.351071        -2.13065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19010775     iterations=     8 aa      1.57878         1.86860         1.53337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34395030     iterations=    14 aa      1.41935        0.681278        0.680972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28536795     iterations=    13 aa      2.24580        0.198919         1.84074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21324087     iterations=    22 aa      1.25022        -2.74889       -0.185997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07700929     iterations=     7 aa     -2.04489         2.00099        0.952877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37095167     iterations=    12 aa     0.488854       -0.784438       -0.821572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88589967     iterations=    21 aa    -0.797939        0.324141E-01   -0.279274    
guidesymopt> BEST orientation guidesym value     -20.49921506     for aa     0.9455256095         1.133107115        -2.383376730     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4497458     RMS=    0.6470979620E-02
guidesymcheck> mean and sd:         0.5391217485        0.4799042510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5121062301        0.4302082418 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8821190021        3.7000617311       -3.5403805350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65085 E=    -119.857911759938     steps=   96 RMS= 0.61916E-02 Markov E=    -121.449745834666     t=     3922.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65086 E=    -121.484296427057     steps=   64 RMS= 0.72088E-02 Markov E=    -121.449745834666     t=     3922.3
guidesymopt> initial guidesym value for identity orientation=    -20.04758860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28251300    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37561461     iterations=    12 aa      1.35124        0.927485        0.939861    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22870243     iterations=    10 aa    -0.289756       -0.585123        0.283288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25762399     iterations=    10 aa      1.29500       -0.483883        -2.00850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03833498     iterations=     7 aa     0.925625        -1.59692         1.08685    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37561461     iterations=    15 aa     -1.58261       -0.762169E-02    0.906450E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25278025     iterations=    26 aa    -0.486993        -2.37837        -1.50360    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51697887     iterations=     9 aa     0.356682       -0.892316       -0.743843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25278025     iterations=     9 aa      1.58350        -1.23583       -0.248437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03833498     iterations=    14 aa     0.978733E-01     1.42783        0.255401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91517159     iterations=     8 aa      2.10004         1.89289       -0.645758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27106234     iterations=     9 aa     0.772355        -1.56141        0.312110    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54502774     iterations=     9 aa    -0.143820E-01     1.14116        -1.18472    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46271102     iterations=    15 aa     0.961585        0.244215        -1.35288    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54502774     iterations=    10 aa     -1.15133        0.172678         1.34340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25278025     iterations=    11 aa    -0.124583         1.33097        -1.76152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37561461     iterations=     7 aa    -0.655164         1.83652        -1.81428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29630031     iterations=     8 aa    -0.269333        -1.33818       -0.707899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51697887     iterations=     9 aa     -1.48253         1.63256       -0.506481E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37915165     iterations=    10 aa    -0.448003       -0.783365        0.300571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51697887     iterations=    13 aa      2.04552         1.94372        -1.42729    
guidesymopt> BEST orientation guidesym value     -20.54502774     for aa     -1.151328630        0.1726778894         1.343404760     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4842964     RMS=    0.7208843017E-02
guidesymcheck> mean and sd:         0.5401572225        0.4606195633 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9510513415        1.9510513415       -3.5309230850
guidesymcheck> mean and sd:         0.5039701287        0.3975607458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8381022324        3.7891535739       -3.5309230850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65087 E=    -121.484828384744     steps=   57 RMS= 0.67038E-02 Markov E=    -121.484296427057     t=     3922.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65088 E=    -120.926371736134     steps=  136 RMS= 0.73928E-02 Markov E=    -121.484828384744     t=     3922.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65089 E=    -120.843355487318     steps=  145 RMS= 0.62497E-02 Markov E=    -121.484828384744     t=     3922.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65090 E=    -120.574639091632     steps=   72 RMS= 0.76474E-02 Markov E=    -121.484828384744     t=     3922.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65091 E=    -120.538302419602     steps=   86 RMS= 0.77440E-02 Markov E=    -121.484828384744     t=     3922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65092 E=    -120.643678394188     steps=   62 RMS= 0.52497E-02 Markov E=    -121.484828384744     t=     3922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65093 E=    -121.485395714516     steps=   51 RMS= 0.46869E-02 Markov E=    -121.484828384744     t=     3922.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65094 E=    -121.485153606498     steps=   49 RMS= 0.67533E-02 Markov E=    -121.485395714516     t=     3922.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65095 E=    -121.066815769654     steps=   63 RMS= 0.62962E-02 Markov E=    -121.485153606498     t=     3922.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65096 E=    -120.836791723117     steps=   66 RMS= 0.71989E-02 Markov E=    -121.485153606498     t=     3922.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65097 E=    -121.485552105371     steps=   77 RMS= 0.46316E-02 Markov E=    -121.485153606498     t=     3922.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65098 E=    -120.456566917081     steps=   82 RMS= 0.71249E-02 Markov E=    -121.485552105371     t=     3922.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65099 E=    -119.197986009403     steps=  127 RMS= 0.51015E-02 Markov E=    -121.485552105371     t=     3922.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65100 E=    -121.485259353989     steps=   61 RMS= 0.65005E-02 Markov E=    -121.485552105371     t=     3922.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65101 E=    -121.485663724201     steps=   65 RMS= 0.35529E-02 Markov E=    -121.485259353989     t=     3923.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65102 E=    -119.763071297765     steps=   71 RMS= 0.73688E-02 Markov E=    -121.485663724201     t=     3923.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65103 E=    -119.558153080372     steps=  104 RMS= 0.66273E-02 Markov E=    -121.485663724201     t=     3923.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65104 E=    -120.677012986689     steps=  115 RMS= 0.56405E-02 Markov E=    -121.485663724201     t=     3923.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65105 E=    -121.265722953479     steps=   87 RMS= 0.58346E-02 Markov E=    -121.485663724201     t=     3923.2
guidesymopt> initial guidesym value for identity orientation=    -19.73351793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45467154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79180261     iterations=     7 aa     -1.74313        0.662491       -0.870463    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70980785     iterations=    10 aa    -0.186307       -0.229548E-01    0.645606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82705178     iterations=     7 aa     -2.31713       -0.453813         2.06618    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45467154     iterations=    16 aa    -0.198509        0.882971        -1.02557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81803876     iterations=    10 aa      1.71180       -0.950379         1.99044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27220707     iterations=    22 aa     -1.07975        0.835400        0.879916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09514791     iterations=    13 aa     0.921472        0.557423       -0.215891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88434318     iterations=     6 aa    -0.501615         1.77290        -1.53026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18476538     iterations=    11 aa     -1.94568         1.16999        0.284319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18476538     iterations=     9 aa     -2.41228       -0.724710E-01    0.852322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17282242     iterations=    16 aa    -0.194843        -1.02863        -2.08403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.45467154     iterations=    14 aa    -0.987221       -0.691833         2.58675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12935178     iterations=    13 aa     0.223377        0.747371         1.28165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85439078     iterations=     9 aa     -2.92546        0.624679       -0.633528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03457017     iterations=    11 aa     -1.26237       -0.586420E-01    -1.30452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73035102     iterations=     8 aa      1.06612       -0.238091       -0.238475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10009476     iterations=    10 aa      1.21634        0.267569       -0.869046    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.45467154     iterations=     9 aa    -0.630714        0.588937        0.935312E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18476538     iterations=     6 aa      1.27574         2.29800        -1.19232    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02345561     iterations=    16 aa     -1.31257        -1.40708        -1.86914    
guidesymopt> BEST orientation guidesym value     -20.45467154     for aa    -0.6307143844        0.5889366837        0.9353116766E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2657230     RMS=    0.5834621527E-02
guidesymcheck> mean and sd:         0.5100995117        0.3819706689 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4974777306        0.3718743101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9384109213        3.4328999461       -3.6069742327
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65106 E=    -121.263985649270     steps=   63 RMS= 0.76277E-02 Markov E=    -121.265722953479     t=     3923.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65107 E=    -120.907288415141     steps=  172 RMS= 0.72709E-02 Markov E=    -121.263985649270     t=     3923.4
guidesymopt> initial guidesym value for identity orientation=    -19.90518843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79746507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23815242     iterations=    12 aa     -2.06951       -0.258324        -1.98621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25247151     iterations=    17 aa     0.741409       -0.612951        0.621419    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79746507     iterations=    17 aa      2.31693         1.39874         1.19196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25247151     iterations=    19 aa      1.75116         1.90854        -1.27057    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79746507     iterations=    19 aa    -0.240601        -2.44828       -0.847119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07044513     iterations=    16 aa      2.95629       -0.972224        0.677471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50718523     iterations=     9 aa     -2.26379         1.07754        -1.19050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25247151     iterations=    19 aa    -0.910349         2.00239       -0.130981    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79746507     iterations=    15 aa    -0.912354        0.971435E-01     1.30215    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25247151     iterations=    17 aa     -2.48612       -0.277274         1.16095    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03370306     iterations=    12 aa      1.11099        -1.40352       -0.916543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23040636     iterations=    13 aa     -2.25492         1.02185        -2.53513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23815242     iterations=     7 aa      2.01785       -0.523524         1.98491    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23040636     iterations=     9 aa    -0.457365        -1.44268       -0.254868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01760834     iterations=     8 aa      2.59130        -1.27763        0.282587E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84107548     iterations=    11 aa     -1.78334        0.125265        0.973959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50718523     iterations=    13 aa      2.49012        -1.69982         1.50976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93390205     iterations=     9 aa    -0.142295       -0.471288         1.13417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93072815     iterations=     9 aa    -0.452361       -0.735937         1.58111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18068796     iterations=    12 aa     -1.06748       -0.273045E-01    -1.48011    
guidesymopt> BEST orientation guidesym value     -20.79746507     for aa      2.316926209         1.398739031         1.191959214     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9072884     RMS=    0.7270940969E-02
guidesymcheck> mean and sd:         0.4381296320        0.3678755701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.9398623681        1.9398623681       -3.4492330084
guidesymcheck> mean and sd:         0.4471109821        0.3787124748 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      14        1.5948679663        3.5347303344       -3.4492330084
      13        1.7580926345        2.7811879952       -3.5455281856
guidesymcheck> suggest replacing atom       13 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65108 E=     -120.8831217706 steps=   89 RMS= 0.78367E-02                               t=     3923.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65109 E=     -119.8514138752 steps=   87 RMS= 0.77806E-02                               t=     3923.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65110 E=    -118.620370662292     steps=  159 RMS= 0.62347E-02 Markov E=    -120.907288415141     t=     3923.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65111 E=    -120.581170482399     steps=  105 RMS= 0.49087E-02 Markov E=    -120.907288415141     t=     3923.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65112 E=    -120.164896783557     steps=   85 RMS= 0.65609E-02 Markov E=    -120.907288415141     t=     3923.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65113 E=    -120.871431088883     steps=  148 RMS= 0.59534E-02 Markov E=    -120.907288415141     t=     3923.8
guidesymopt> initial guidesym value for identity orientation=    -19.59777749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22209165    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10635392     iterations=    10 aa      1.12762         2.14798        -1.11600    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22209165     iterations=     9 aa     -1.85254        -2.21277         1.34200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02487109     iterations=    10 aa    -0.696832       -0.684542       -0.783513E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77012296     iterations=     8 aa    -0.208618        0.372290         1.90684    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.22209165     iterations=     9 aa     -1.73288         1.46713        0.455700E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00658857     iterations=    15 aa     -1.56494       -0.413615E-01    0.300586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.66743878     iterations=     7 aa    -0.229862        -2.71802         1.00293    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95102854     iterations=    13 aa     -1.49133       -0.909995        -1.45758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17557704     iterations=    11 aa      2.18994       -0.782496       -0.919614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00658857     iterations=    12 aa      1.31801       -0.961672       -0.723695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95233310     iterations=    15 aa      1.64280        -2.66255        -1.04621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17557704     iterations=    14 aa      2.20015       -0.719966       -0.892858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77012296     iterations=     8 aa     -1.76798        -2.15183       -0.118319    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00658857     iterations=    10 aa     0.289175         2.15711        -2.20404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07093258     iterations=     9 aa     0.776299        -1.22811        0.717545    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.37133036     iterations=    15 aa    -0.994940        0.495193E-01     1.49813    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75347871     iterations=    14 aa     0.985680E-01   -0.623853        -2.99558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87253328     iterations=    13 aa     0.941858         1.40425        0.115284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92037632     iterations=     8 aa    -0.578096        -2.94846        0.611150E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17557704     iterations=     6 aa    -0.823458       -0.530988        0.145645    
guidesymopt> BEST orientation guidesym value     -20.37133036     for aa    -0.9949397963        0.4951927339E-01     1.498125995     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8714311     RMS=    0.5953388927E-02
guidesymcheck> mean and sd:         0.4821146616        0.3570761383 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5003083621        0.3518026237 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65114 E=    -119.338582663372     steps=   98 RMS= 0.75604E-02 Markov E=    -120.871431088883     t=     3923.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65115 E=    -119.673912267894     steps=  163 RMS= 0.60633E-02 Markov E=    -120.871431088883     t=     3924.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65116 E=    -120.417668790582     steps=  130 RMS= 0.78308E-02 Markov E=    -120.871431088883     t=     3924.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65117 E=    -118.862057573912     steps=  133 RMS= 0.64186E-02 Markov E=    -120.871431088883     t=     3924.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65118 E=    -120.132915263606     steps=  104 RMS= 0.58926E-02 Markov E=    -120.871431088883     t=     3924.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65119 E=    -120.199063128485     steps=  104 RMS= 0.69038E-02 Markov E=    -120.871431088883     t=     3924.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65120 E=    -120.319283365058     steps=   56 RMS= 0.79837E-02 Markov E=    -120.871431088883     t=     3924.3
guidesymopt> initial guidesym value for identity orientation=    -19.57301439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02704234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63754603     iterations=     7 aa     -1.32527        -2.38941         1.00833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87344337     iterations=    17 aa     0.979502         2.51253       -0.695285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75698841     iterations=     9 aa     0.555194        -2.70039        0.803312E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92125272     iterations=    11 aa     -1.99831       -0.175094        -2.09122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87343226     iterations=    19 aa    -0.294092E-02    -1.04301        -1.76195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87978467     iterations=    11 aa     0.620826       -0.847541       -0.780980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77843048     iterations=     7 aa    -0.667858        -2.64893        0.856896E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87491903     iterations=     8 aa     0.506307       -0.254842        0.552895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74787432     iterations=     7 aa     0.150510         1.17670         1.59113    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66964119     iterations=    10 aa     0.998104        -1.53646         1.94944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68534081     iterations=     9 aa    -0.172176         1.04875        0.607852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87978467     iterations=    15 aa     -2.08353        -1.10009         1.10666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75698841     iterations=    10 aa     0.223014        0.348658        -1.22934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87343226     iterations=    25 aa     0.792752       -0.430912        0.225090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92125272     iterations=     9 aa     0.382260         1.58649       -0.239272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73007637     iterations=     9 aa      1.73537        0.226740        0.467730    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.11400439     iterations=    10 aa      1.37653        -2.20656         1.10653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54609616     iterations=    19 aa     -2.17878        0.745450       -0.452208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87978467     iterations=     6 aa     0.595626       -0.871219       -0.839838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07449426     iterations=    14 aa      2.28994       -0.114973       -0.734057    
guidesymopt> BEST orientation guidesym value     -20.11400439     for aa      1.376526957        -2.206557006         1.106529420     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3192834     RMS=    0.7983660427E-02
guidesymcheck> mean and sd:         0.5236850848        0.3923300403 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8798864917        1.8798864917       -3.5832843426
guidesymcheck> mean and sd:         0.4774787783        0.3216079485 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5321541476        1.7063747263       -3.9736188421
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65121 E=    -119.487911791617     steps=  122 RMS= 0.76280E-02 Markov E=    -120.319283365058     t=     3924.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65122 E=    -118.471712344474     steps=  127 RMS= 0.63058E-02 Markov E=    -120.319283365058     t=     3924.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65123 E=    -120.499627324199     steps=  122 RMS= 0.70314E-02 Markov E=    -120.319283365058     t=     3924.6
guidesymopt> initial guidesym value for identity orientation=    -19.93640179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47040690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28639783     iterations=     7 aa    -0.886014        0.325953        -1.14647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27626571     iterations=    21 aa     -1.40325       -0.985172        -1.41920    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31738538     iterations=    11 aa    -0.324141        -1.09165        -2.26778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16784846     iterations=    11 aa     -1.36689        0.861856       -0.693244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83424024     iterations=    13 aa     0.794259         1.95857        -1.44344    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10180153     iterations=     9 aa     0.857126        0.331770         2.35098    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96685176     iterations=     8 aa     -2.05038        -1.09861       -0.852749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01072226     iterations=     9 aa     0.943581         1.42592        0.106942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90822842     iterations=    19 aa      1.43408        0.222984        -2.82822    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.47040690     iterations=    18 aa     0.496566         2.05790        0.596543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16784846     iterations=    17 aa     -1.46318        0.623019       -0.445221    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24338231     iterations=    10 aa      1.32682        0.135021       -0.163810    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47040690     iterations=    13 aa     -1.54594         2.01467         1.49503    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07541353     iterations=    10 aa      2.72411       -0.232501        0.911828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07541353     iterations=     7 aa      2.51367       -0.795124        0.778275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24338231     iterations=     7 aa     0.426323         1.53845         1.81312    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47040690     iterations=    23 aa     -2.87308         1.07352         1.71538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46494748     iterations=    13 aa     0.619820        0.681575       -0.142349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24338231     iterations=    10 aa    -0.876015         2.12668        -1.77359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83499565     iterations=    11 aa     -1.44529        -1.34745         1.74753    
guidesymopt> BEST orientation guidesym value     -20.47040690     for aa      1.739358930         1.136435613       -0.3274175057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4996273     RMS=    0.7031352613E-02
guidesymcheck> mean and sd:         0.5020347943        0.3596852043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6074115383        1.6074115383       -3.1814818410
guidesymcheck> mean and sd:         0.5176860824        0.3652401431 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65124 E=    -120.694187885457     steps=  106 RMS= 0.58109E-02 Markov E=    -120.499627324199     t=     3924.7
guidesymopt> initial guidesym value for identity orientation=    -19.88450448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10419808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24665065     iterations=     9 aa     0.628846         1.42063        -1.06926    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58768940     iterations=    24 aa    -0.316108        -1.10644        0.859233    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58768940     iterations=     6 aa    -0.760419       -0.809364        0.101998E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38217630     iterations=     8 aa     0.914086       -0.131829        0.705560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38217630     iterations=     7 aa     0.570342         2.55148        -1.20979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24665065     iterations=    12 aa     0.941376         1.32325        -1.38155    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38217630     iterations=     7 aa     0.876484        0.762431         2.26530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23232314     iterations=    12 aa     -1.58743       -0.549432        0.640054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87847847     iterations=     9 aa    -0.243698         2.70739        0.367301    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58768940     iterations=     7 aa      2.14425        0.196289       -0.880389    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58768940     iterations=     6 aa      1.03406         1.76216        0.288053    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45453012     iterations=     7 aa     -1.47153        -1.63115       -0.824030E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38217630     iterations=    12 aa     0.826118        0.900232         2.45976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06926341     iterations=     6 aa     -1.99214        0.243944        -1.45806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38217630     iterations=     8 aa     -2.28968       -0.677397        0.838595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06926341     iterations=    12 aa     -1.82420       -0.376958        -1.02950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10419808     iterations=     9 aa    -0.336621        -1.01692        -1.46241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45453012     iterations=    11 aa     0.826848        0.499733       -0.676608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02431226     iterations=    14 aa    -0.843693         1.29446         1.41848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31734709     iterations=     5 aa     0.800193       -0.899166         1.35709    
guidesymopt> BEST orientation guidesym value     -20.58768940     for aa    -0.7604187016       -0.8093635218        0.1019982524E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6941879     RMS=    0.5810933875E-02
guidesymcheck> mean and sd:         0.4772764107        0.3493977295 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.5357321159        1.5357321159       -3.9227584093
      33        1.8850305795        1.8850305795       -3.4833765976
guidesymcheck> suggest replacing atom       33 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65125 E=     -120.8670528812 steps=   63 RMS= 0.78173E-02                               t=     3924.7
guidesymcheck> suggest replacing atom       37 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65126 E=     -120.6924051458 steps=   53 RMS= 0.75603E-02                               t=     3924.8
guidesymcheck> mean and sd:         0.4908541989        0.3574847143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7487523027        2.4075306017       -2.7149055509
guidesymcheck> new minimum improves the energy from     -120.6941879     to     -120.8670529    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65127 E=    -118.914602783384     steps=  117 RMS= 0.60662E-02 Markov E=    -120.867052881190     t=     3924.8
guidesymopt> initial guidesym value for identity orientation=    -19.93857529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58270270    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64110263     iterations=    11 aa     -1.07058       -0.443086       -0.707705    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22777726     iterations=    12 aa     -2.05661       -0.541143         2.34423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26844115     iterations=     9 aa     0.495377E-01     2.22541        -2.07595    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64110263     iterations=    16 aa     0.546810         1.99852        0.645658    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08016747     iterations=     9 aa     -1.89507       -0.255172       -0.334570E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05147477     iterations=     7 aa      1.05848       -0.290445         1.43540    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64110263     iterations=     9 aa     -1.15169       -0.279262       -0.980128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42302736     iterations=    12 aa     0.254580         2.54122        -1.08018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09693749     iterations=     7 aa      2.27482       -0.976885        0.940425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35607578     iterations=    10 aa      1.45496       -0.805363         1.63749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96076808     iterations=    10 aa     0.153124       -0.301914        -2.93057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35607578     iterations=    11 aa     0.966945        -1.16999         1.05786    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35607578     iterations=     8 aa      1.26060       -0.975324         1.40546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09693749     iterations=     7 aa     0.596335        0.781321        -1.60383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05616369     iterations=     9 aa     -1.02260        -1.69410        -1.69131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22302598     iterations=    30 aa     -2.58740        0.301373         1.54590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58270270     iterations=    18 aa    -0.261463        0.997180       -0.854359    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64110263     iterations=    13 aa      1.43805         1.40524       -0.212151E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13100944     iterations=     7 aa      1.41802         2.70368        0.283696    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09729721     iterations=     8 aa     -1.49502         2.52550       -0.613646    
guidesymopt> BEST orientation guidesym value     -20.64110263     for aa      1.438053323         1.405237341       -0.2121511178E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8670529     RMS=    0.6066225199E-02
guidesymcheck> mean and sd:         0.4809048675        0.3532773057 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6044629848        1.6044629848       -2.7530596743
guidesymcheck> mean and sd:         0.4845157266        0.3644854436 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7727957054        3.3772586902       -2.7530596743
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65128 E=    -120.719731597853     steps=   69 RMS= 0.79420E-02 Markov E=    -120.867052881190     t=     3924.9
guidesymopt> initial guidesym value for identity orientation=    -20.08167382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90594991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66546956     iterations=     9 aa      1.97398       -0.994792        0.415302    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25425230     iterations=     8 aa    -0.910398E-01    0.247208        -2.14040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31039038     iterations=     8 aa     0.988340        -1.32086        0.319576E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90594991     iterations=     8 aa    -0.842543         2.23730         1.31286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10550325     iterations=    11 aa      1.62316       -0.723564       -0.470155E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03791947     iterations=    11 aa      1.67583        -1.14587         2.08172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53179965     iterations=    11 aa     0.926464       -0.391437        -2.18750    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10379538     iterations=     8 aa      1.78492        -2.35407        0.435099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29084740     iterations=     7 aa      1.50586        -1.05097        -2.39945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53179965     iterations=     9 aa     0.586810        0.545445       -0.414715E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62014204     iterations=    11 aa     -2.41891        0.365372        -1.03791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28447948     iterations=     9 aa     -1.55781        0.552419       -0.484657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28447948     iterations=    14 aa      1.12174        -1.21436        -1.26032    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85719643     iterations=     9 aa    -0.116954         2.58190        0.115882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48811612     iterations=    13 aa     -2.06524       -0.116152        -2.37816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66546956     iterations=    10 aa     -1.08796       -0.926436         2.73742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04262497     iterations=     8 aa     -1.67728        0.884283        -1.31882    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90594991     iterations=    13 aa     -1.07941         1.29560        -2.80604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16878059     iterations=    10 aa     -1.85837       -0.104229        -1.96398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44795950     iterations=     9 aa      2.23357        0.813525       -0.726501    
guidesymopt> BEST orientation guidesym value     -20.90594991     for aa     -1.079411709         1.295597088        -2.806042280     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7197316     RMS=    0.7941957537E-02
guidesymcheck> mean and sd:         0.4735906847        0.3778773860 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.6100759641        1.6100759641       -3.2345790234
      13        1.7051907077        1.7051907077       -3.4623559697
guidesymcheck> suggest replacing atom       13 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65129 E=     -119.6827091418 steps=   80 RMS= 0.53734E-02                               t=     3925.0
guidesymcheck> suggest replacing atom        1 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65130 E=     -119.6884692751 steps=   57 RMS= 0.70851E-02                               t=     3925.0
guidesymcheck> mean and sd:         0.4696836350        0.3694521884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65131 E=    -118.875717821498     steps=   78 RMS= 0.78044E-02 Markov E=    -120.719731597853     t=     3925.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65132 E=    -120.684928061244     steps=  129 RMS= 0.68203E-02 Markov E=    -120.719731597853     t=     3925.1
guidesymopt> initial guidesym value for identity orientation=    -20.13991287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78680573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37650204     iterations=    12 aa      1.30545        -1.14675         1.31354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47961789     iterations=     7 aa     0.777239       -0.179539         1.40181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45162390     iterations=     8 aa    -0.741946        -2.31054        -1.67961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28653329     iterations=     6 aa    -0.956138E-01    -1.13358       -0.173694E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38466420     iterations=     8 aa     -1.11020         1.41594        0.961085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74860408     iterations=    14 aa    -0.220320        0.989513       -0.873436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30677222     iterations=     9 aa     0.761307        0.468705        0.508875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74860408     iterations=    13 aa     -2.02062        -1.84575        -1.45537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75041484     iterations=    10 aa      2.31884       -0.189849       -0.779774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73019341     iterations=     8 aa     -1.63613         2.06510         1.63476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37650204     iterations=    15 aa      1.12320        -1.26390         1.13197    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26722059     iterations=     8 aa     -1.60474       -0.119992        0.250283E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78680573     iterations=    11 aa     -2.47705        0.804434E-01   -0.748206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28793294     iterations=    13 aa     -1.74913       -0.813420         1.97293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44756205     iterations=    12 aa     -2.41316       -0.137658        0.740978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12402814     iterations=     8 aa    -0.974095        -2.20036       -0.679829    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78680573     iterations=    13 aa     0.331284E-02    0.889106         1.51479    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26722059     iterations=    13 aa      1.42804       -0.697789       -0.810564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38466420     iterations=     7 aa     0.655276        -1.32956        0.730400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28793294     iterations=     8 aa     0.456802         1.66467        -1.50609    
guidesymopt> BEST orientation guidesym value     -20.78680573     for aa     0.5841748225        0.5470831344       -0.1835343310E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6849281     RMS=    0.6820289447E-02
guidesymcheck> mean and sd:         0.4653915951        0.3429014236 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4806100002        0.4022609189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9253251904        3.0474988012       -3.6062242941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65133 E=    -120.394274227869     steps=  143 RMS= 0.79688E-02 Markov E=    -120.684928061244     t=     3925.2
guidesymopt> initial guidesym value for identity orientation=    -20.15002230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38110199    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56619092     iterations=     9 aa    -0.822750        0.967907         2.67058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02908932     iterations=     9 aa     -1.22205         1.54823       -0.409230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02908932     iterations=    13 aa      1.05465         1.32127         2.48528    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78761940     iterations=    13 aa    -0.758102       -0.567548        0.991895E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59614871     iterations=    15 aa      1.17882        -1.85431       -0.147573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54748767     iterations=     9 aa    -0.136249E-01    -2.48702        0.858281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56619092     iterations=    16 aa     0.344647        -2.41907        0.909931    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46242751     iterations=    10 aa    -0.529144       -0.768729        -2.17373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35140671     iterations=     7 aa     0.556080         1.65730        -1.55552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54748767     iterations=    12 aa     -2.23813       -0.681702       -0.377426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39948957     iterations=     8 aa     0.272934        0.991240         1.96322    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35140671     iterations=     9 aa      1.79152         1.36511         2.13358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08248526     iterations=    16 aa      1.90528        0.395873       -0.111956    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39948957     iterations=    25 aa     0.371161        0.916549         1.75235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38110199     iterations=    16 aa    -0.887933E-02   -0.146438         1.94557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13550753     iterations=    10 aa      2.43805       -0.688584        0.941321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38110199     iterations=     7 aa     0.579271E-01     3.07112        0.162865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38110199     iterations=    12 aa     -2.15694         2.31244        0.192737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20780874     iterations=     8 aa      1.34882        0.668422       -0.726930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17073232     iterations=    11 aa      1.78423       -0.657130         1.53034    
guidesymopt> BEST orientation guidesym value     -20.78761940     for aa    -0.7581023615       -0.5675476243        0.9918945150E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3942742     RMS=    0.7968810914E-02
guidesymcheck> mean and sd:         0.4665009096        0.3709312848 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5878085678        1.5878085678       -3.7048930061
      36        1.6698492273        1.6698492273       -3.2952889278
guidesymcheck> suggest replacing atom       36 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65134 E=     -120.6008727628 steps=  121 RMS= 0.74234E-02                               t=     3925.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65135 E=     -119.9002164255 steps=   65 RMS= 0.76785E-02                               t=     3925.3
guidesymcheck> mean and sd:         0.4604068675        0.3655604882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7485053230        3.3363138908       -3.0380665774
guidesymcheck> new minimum improves the energy from     -120.3942742     to     -120.6008728    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65136 E=    -119.053689368043     steps=  101 RMS= 0.49732E-02 Markov E=    -120.600872762788     t=     3925.4
guidesymopt> initial guidesym value for identity orientation=    -20.00670301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19638840    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34896026     iterations=    16 aa     0.836976        -2.11026       -0.358703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14262690     iterations=     9 aa    -0.580048        -1.46501       -0.917827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93511513     iterations=     9 aa    -0.416544E-01     2.69786        -1.54597    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88242734     iterations=    11 aa    -0.980939        -1.11799        0.603484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31796499     iterations=    18 aa    -0.661675        0.693262       -0.126752    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36791794     iterations=    11 aa      1.09884         2.46670        -1.10592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31796499     iterations=     9 aa    -0.918850        0.341046        0.708350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19638840     iterations=    10 aa      3.03446        0.961651E-01   -0.107598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12116547     iterations=     9 aa      2.21599        0.553432        -1.31835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93511513     iterations=     6 aa     0.523296        -1.16464        -2.01613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15573234     iterations=    11 aa      1.26894       -0.248342       -0.728979E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29135767     iterations=     7 aa     -2.10117        -1.12141       -0.210070    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68024091     iterations=    13 aa      1.71706        -2.33630        -1.51496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25865337     iterations=     9 aa     -1.51428        0.467252        0.904825    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68024091     iterations=    13 aa     -1.07303        0.852195        -2.57634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00726103     iterations=     9 aa      2.22577         1.21264        0.128231    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68024091     iterations=    11 aa     -1.10812        0.233209        -1.78315    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68024091     iterations=    10 aa    -0.222569       -0.998940         1.06041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36791794     iterations=     9 aa     -2.26761        0.691235        0.404637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99768878     iterations=    11 aa    -0.625915        0.188732         1.46752    
guidesymopt> BEST orientation guidesym value     -20.68024091     for aa     -1.108120438        0.2332090155        -1.783152287     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6008728     RMS=    0.4973152065E-02
guidesymcheck> mean and sd:         0.4811069759        0.3851631467 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.2508570497        2.2508570497       -3.6034013680
guidesymcheck> mean and sd:         0.5035226317        0.3765751073 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.6451373345        1.7177300908       -3.7022705889
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65137 E=    -120.652184150386     steps=   55 RMS= 0.78612E-02 Markov E=    -120.600872762788     t=     3925.5
guidesymopt> initial guidesym value for identity orientation=    -19.87168723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38782496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12048076     iterations=     7 aa     0.576425        -1.47939        0.830759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88951463     iterations=    10 aa    -0.405696       -0.470671        0.997445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90424636     iterations=    10 aa      1.04601        -2.79228       -0.558593    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87243318     iterations=     9 aa     -1.05549        -1.87143        -1.35613    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01419726     iterations=    14 aa     -1.91797         1.49648        -1.54952    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49415191     iterations=     9 aa     -1.09907        0.507980        -2.16797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31822279     iterations=    11 aa     0.899939       -0.133385        -1.66961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14005122     iterations=    20 aa     0.695155E-02   -0.179661         1.60799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33548416     iterations=     7 aa    -0.687224        -2.42652        0.959368    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87243318     iterations=    13 aa     -1.15155        0.636340        0.918520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38782496     iterations=    19 aa      2.08478        -1.85983         1.42772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33548416     iterations=     7 aa     -1.61367        -1.71706        0.534186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31822279     iterations=    12 aa     0.876883       -0.704074        -2.62883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87023713     iterations=    19 aa      1.26262        0.356467        0.722905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14005122     iterations=    11 aa     -1.37791        -2.99023       -0.874267E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08357710     iterations=     8 aa     0.212500         1.50324        -2.16469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99692705     iterations=    10 aa     -1.35017        0.377531       -0.312526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33548416     iterations=     7 aa     0.842243       -0.350490        -1.27880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08357710     iterations=    12 aa    -0.478016        -2.36178        -1.56719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16163092     iterations=    10 aa     -1.49028        -1.03383        -1.78727    
guidesymopt> BEST orientation guidesym value     -20.49415191     for aa     -1.099069104        0.5079804550        -2.167972992     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6521842     RMS=    0.7861208888E-02
guidesymcheck> mean and sd:         0.5108925495        0.4098563140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.5169965716        2.5169965716       -3.6402208496
guidesymcheck> mean and sd:         0.5300191448        0.3821141525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8705876885        1.9351123907       -3.7382432359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65138 E=    -119.234850072749     steps=   95 RMS= 0.58231E-02 Markov E=    -120.652184150386     t=     3925.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65139 E=    -120.652158551789     steps=   64 RMS= 0.69194E-02 Markov E=    -120.652184150386     t=     3925.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65140 E=    -121.201280600140     steps=   98 RMS= 0.71479E-02 Markov E=    -120.652158551789     t=     3925.6
guidesymopt> initial guidesym value for identity orientation=    -19.89803568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28591804    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28591804     iterations=     6 aa      1.11140        0.750437E-01    -1.62318    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88185220     iterations=    11 aa     0.130670       -0.184318        -1.99323    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21454562     iterations=     7 aa      1.18610       -0.733503         1.23997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87939143     iterations=    12 aa      2.10275         1.39752        -1.31444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96957963     iterations=     9 aa     0.313862        -3.07178       -0.105804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77732018     iterations=    12 aa     0.637804       -0.204316E-01   -0.204835E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83258354     iterations=     7 aa      1.30640         2.58469        0.559266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94569397     iterations=    11 aa    -0.664414        0.412506        -1.28721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24521302     iterations=    10 aa    -0.152035        -2.36325        -1.00051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00556231     iterations=    19 aa     -1.55475        -1.27817         1.17267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21320772     iterations=    11 aa    -0.150581       -0.937278        -1.78467    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.50832167     iterations=    16 aa     0.459026E-01    -1.12717         1.65728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41270859     iterations=    11 aa     -1.91265         1.83732         1.40374    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21320772     iterations=    13 aa    -0.789622         2.23229       -0.450281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86641796     iterations=    12 aa     0.687491        -2.39817        -1.00484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24521302     iterations=    17 aa    -0.600543        0.773716       -0.368704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24521302     iterations=    14 aa    -0.401773        0.920698       -0.824275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92008008     iterations=    10 aa    -0.467163        -2.24782        -2.19933    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24521302     iterations=    19 aa    -0.836830E-01     1.06911        -1.42894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11744900     iterations=    10 aa      1.48983        -1.30593       -0.289237    
guidesymopt> BEST orientation guidesym value     -20.50832167     for aa     0.4590255075E-01    -1.127174429         1.657280696     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2012806     RMS=    0.7147864896E-02
guidesymcheck> mean and sd:         0.4941105654        0.3934155251 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.7462190361        1.7462190361       -2.8703404402
      13        2.2307941613        2.2307941613       -3.4236743749
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65141 E=     -120.3487739378 steps=   64 RMS= 0.75564E-02                               t=     3925.7
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65142 E=     -120.1710552886 steps=   48 RMS= 0.60797E-02                               t=     3925.7
guidesymcheck> mean and sd:         0.4816326362        0.3364099918 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5299177801        1.6170559325       -3.7222842093
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65143 E=    -119.970171437308     steps=   91 RMS= 0.76503E-02 Markov E=    -121.201280600140     t=     3925.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65144 E=    -121.201886403347     steps=   67 RMS= 0.75814E-02 Markov E=    -121.201280600140     t=     3925.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65145 E=    -119.721018223479     steps=   77 RMS= 0.79970E-02 Markov E=    -121.201886403347     t=     3925.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65146 E=    -121.358573884446     steps=   67 RMS= 0.67455E-02 Markov E=    -121.201886403347     t=     3925.9
guidesymopt> initial guidesym value for identity orientation=    -19.81513309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29048566    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29992173     iterations=    16 aa    -0.452057        -1.99786        0.169049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27397913     iterations=    18 aa    -0.535478        -1.20187        -2.28758    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39337288     iterations=    16 aa     0.939864       -0.946501        0.783349    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27397913     iterations=    11 aa     0.299429        -1.01891        -1.05192    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33928556     iterations=    16 aa     0.173545         2.28468        0.774136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21578467     iterations=    12 aa     0.738395         2.64422         1.84625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82742816     iterations=    13 aa      1.56877        -1.15742        -1.64632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32811620     iterations=    20 aa     -1.19562       -0.931135         1.32731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38359487     iterations=     8 aa      2.14775        0.360253       -0.966654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29048566     iterations=     9 aa    -0.176574         1.05065         1.45330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23122194     iterations=    12 aa     0.542491        -1.07816       -0.850736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96601589     iterations=    12 aa      1.03110        0.878030        0.134678    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15121525     iterations=     8 aa     0.729628        0.141886         2.66977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29992173     iterations=    12 aa      2.09265        -1.36939         1.49154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13614372     iterations=     7 aa      1.65864        0.820329        -1.39263    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.42533519     iterations=    14 aa    -0.480653        0.863571       -0.643793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29048566     iterations=    14 aa     -2.36387         1.24770        -1.38398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21578467     iterations=     8 aa      1.55303         1.77061         1.53049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39337288     iterations=    10 aa     -2.13014        0.302794         1.45219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29048566     iterations=    10 aa      1.18802       -0.752081        -2.68269    
guidesymopt> BEST orientation guidesym value     -20.42533519     for aa    -0.4806533286        0.8635711609       -0.6437932852     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3585739     RMS=    0.6745527920E-02
guidesymcheck> mean and sd:         0.4908907032        0.3398967322 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4564372185        0.3063949384 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65147 E=    -119.765573400111     steps=   87 RMS= 0.78760E-02 Markov E=    -121.358573884446     t=     3926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65148 E=    -120.756279136088     steps=   73 RMS= 0.69914E-02 Markov E=    -121.358573884446     t=     3926.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65149 E=    -120.236656833242     steps=   87 RMS= 0.75447E-02 Markov E=    -121.358573884446     t=     3926.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65150 E=    -120.898588010617     steps=   46 RMS= 0.73112E-02 Markov E=    -121.358573884446     t=     3926.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65151 E=    -119.746350378786     steps=  133 RMS= 0.53445E-02 Markov E=    -121.358573884446     t=     3926.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65152 E=    -119.444802960334     steps=  107 RMS= 0.71871E-02 Markov E=    -121.358573884446     t=     3926.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65153 E=    -119.236053058226     steps=   66 RMS= 0.66737E-02 Markov E=    -121.358573884446     t=     3926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65154 E=    -120.953952239524     steps=   84 RMS= 0.67377E-02 Markov E=    -121.358573884446     t=     3926.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65155 E=    -119.892840659676     steps=   98 RMS= 0.56466E-02 Markov E=    -121.358573884446     t=     3926.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65156 E=    -120.996670116250     steps=  101 RMS= 0.64687E-02 Markov E=    -121.358573884446     t=     3926.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65157 E=    -119.867091284575     steps=  124 RMS= 0.72621E-02 Markov E=    -121.358573884446     t=     3926.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65158 E=    -119.806069483498     steps=   77 RMS= 0.53935E-02 Markov E=    -121.358573884446     t=     3926.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65159 E=    -120.072399320327     steps=   76 RMS= 0.70606E-02 Markov E=    -121.358573884446     t=     3926.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65160 E=    -121.105731089281     steps=  126 RMS= 0.64133E-02 Markov E=    -121.358573884446     t=     3926.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65161 E=    -120.568958985981     steps=  118 RMS= 0.68959E-02 Markov E=    -121.358573884446     t=     3926.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65162 E=    -121.080090119339     steps=  100 RMS= 0.60478E-02 Markov E=    -121.358573884446     t=     3926.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65163 E=    -120.523103735572     steps=  129 RMS= 0.75704E-02 Markov E=    -121.358573884446     t=     3926.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65164 E=    -120.915789007010     steps=   98 RMS= 0.76477E-02 Markov E=    -121.358573884446     t=     3926.9
guidesymopt> initial guidesym value for identity orientation=    -19.92613301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30812436    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07940381     iterations=    10 aa     -1.65605         1.91364         1.07008    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36182629     iterations=     7 aa    -0.331272        -2.03078        0.250912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01212101     iterations=     9 aa      1.72481         1.90618        0.953380    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57182758     iterations=    14 aa     -1.01612        0.608323        -2.12118    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75925913     iterations=     7 aa     -1.08177       -0.637946         2.30292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30812436     iterations=    11 aa     -2.37772         1.26344        -1.43502    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55967817     iterations=    15 aa    -0.851072        0.511897        -2.01132    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75925913     iterations=    16 aa     -1.08809       -0.579015         2.22811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33840987     iterations=    12 aa    -0.477423       -0.833143        -1.98923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57182758     iterations=    17 aa    -0.601850       -0.747206        0.487583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21713433     iterations=     7 aa     0.646451       -0.408949E-01     2.02914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54864001     iterations=    12 aa     0.172620         1.92969       -0.601572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27203132     iterations=     9 aa      1.31770         1.14958        -1.06865    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27203132     iterations=    14 aa     -2.11437        0.266198        -2.27025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36182629     iterations=     8 aa     0.794643        0.794409       -0.756440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21713433     iterations=    12 aa     0.654067       -0.231722E-01     2.08254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57182758     iterations=    10 aa      1.96932        -1.74651        -1.32044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25351954     iterations=     7 aa     -2.10229         1.55841        -1.70542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55967817     iterations=    16 aa      2.39750       -0.308549       -0.647856    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75925913     iterations=     8 aa     0.136811         1.10301        -1.73135    
guidesymopt> BEST orientation guidesym value     -20.75925913     for aa     -1.088091478       -0.5790152339         2.228111122     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9157890     RMS=    0.7647737212E-02
guidesymcheck> mean and sd:         0.4582342486        0.3294304588 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4012308586        0.2662983497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.3602933515        2.2700718727       -3.2079182171
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65165 E=    -120.419505453947     steps=   85 RMS= 0.69476E-02 Markov E=    -120.915789007010     t=     3927.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65166 E=    -120.916916413846     steps=   81 RMS= 0.67940E-02 Markov E=    -120.915789007010     t=     3927.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65167 E=    -120.849073272086     steps=   57 RMS= 0.67421E-02 Markov E=    -120.916916413846     t=     3927.1
guidesymopt> initial guidesym value for identity orientation=    -20.11105665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26853849    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32628506     iterations=    20 aa     -1.45873         2.64135        0.367564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06146727     iterations=    20 aa    -0.644369        -1.10277         1.29173    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77559532     iterations=     9 aa     0.682402        -2.14406       -0.579386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48149523     iterations=    12 aa     0.296290        -1.20974       -0.151709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40907389     iterations=    14 aa    -0.532418        -1.16722        -2.26957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32628506     iterations=     7 aa      2.96306       -0.385520       -0.339279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21621772     iterations=    16 aa     -1.36408        0.204351       -0.220505    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07871050     iterations=     9 aa     -2.52670         1.16258       -0.697743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16465349     iterations=     7 aa    -0.230196         1.09499        -2.59649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28816121     iterations=    15 aa      1.38986        0.151917E-01    -2.09830    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77559532     iterations=     8 aa      1.21431        -1.83663       -0.276843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00973372     iterations=     6 aa      2.01180        -2.04525        0.760558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47212361     iterations=    11 aa      2.26162       -0.240393         2.36657    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58287745     iterations=    21 aa    -0.954599       -0.193293       -0.798545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48149523     iterations=    10 aa     0.857799       -0.944133        0.708985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47049164     iterations=     9 aa     -1.36768        -1.89801        0.545643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58287745     iterations=     9 aa      2.10949        0.687189       -0.354514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39149508     iterations=    14 aa      2.11929        -1.06714        0.604459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06146727     iterations=    10 aa    -0.900291         1.17780        -2.09092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48149523     iterations=     9 aa      1.06772       -0.771308         1.06376    
guidesymopt> BEST orientation guidesym value     -20.77559532     for aa     0.6824023821        -2.144055807       -0.5793858554     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8490733     RMS=    0.6742102181E-02
guidesymcheck> mean and sd:         0.4016706649        0.2690467384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4092470081        1.4092470081       -3.1116529996
guidesymcheck> mean and sd:         0.4482629182        0.3118349923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65168 E=    -119.699822336276     steps=  124 RMS= 0.58445E-02 Markov E=    -120.849073272086     t=     3927.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65169 E=    -120.335237801119     steps=   73 RMS= 0.75602E-02 Markov E=    -120.849073272086     t=     3927.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65170 E=    -120.861049577931     steps=   69 RMS= 0.66721E-02 Markov E=    -120.849073272086     t=     3927.3
guidesymopt> initial guidesym value for identity orientation=    -20.02539979    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31503144    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60864542     iterations=    10 aa    -0.894473         1.05995        -2.69034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45645655     iterations=     8 aa     -1.52288        -1.77070        0.434503    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81192025     iterations=    15 aa      2.27668       -0.177595        0.713902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22309444     iterations=     8 aa    -0.426023        -2.02597        0.569862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45645655     iterations=     7 aa     0.542678        0.687569        0.878420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60864542     iterations=    10 aa      1.33993         1.75661        0.317143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45645655     iterations=     6 aa     0.733549        0.423226        0.167151    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00154537     iterations=    15 aa     0.541722        0.229656        -1.81175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45645655     iterations=     7 aa     0.882640       -0.117868        -1.06286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27126263     iterations=    19 aa     0.229746       -0.294644         2.65384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60864542     iterations=    15 aa    -0.906616       -0.324917       -0.539351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55990446     iterations=    12 aa    -0.689597       -0.407243        0.183510E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11131101     iterations=    10 aa      1.43831       -0.649494       -0.475726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41586865     iterations=    23 aa     -2.22679        0.184229        0.734047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60864542     iterations=    12 aa    -0.934419        0.951687        -2.56723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26203290     iterations=    11 aa      1.78775         1.28634         1.39641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38305915     iterations=    13 aa     -2.49044        0.482442        -1.52843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45645655     iterations=     8 aa     -2.33764        0.464183       -0.632266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60864542     iterations=    11 aa      2.20943        -1.12638        -1.14152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07967731     iterations=    22 aa     0.556711        -1.74372        -1.99089    
guidesymopt> BEST orientation guidesym value     -20.81192025     for aa      2.276683153       -0.1775952299        0.7139020305     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8610496     RMS=    0.6672133555E-02
guidesymcheck> mean and sd:         0.4001482790        0.2751583981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4121517065        1.4121517065       -3.1209235938
guidesymcheck> mean and sd:         0.4485110441        0.3246659629 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65171 E=    -120.198251837885     steps=  120 RMS= 0.65034E-02 Markov E=    -120.861049577931     t=     3927.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65172 E=    -118.860350934938     steps=  137 RMS= 0.67289E-02 Markov E=    -120.861049577931     t=     3927.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65173 E=    -118.904809716059     steps=  114 RMS= 0.67585E-02 Markov E=    -120.861049577931     t=     3927.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65174 E=    -120.916818945630     steps=   82 RMS= 0.53525E-02 Markov E=    -120.861049577931     t=     3927.6
guidesymopt> initial guidesym value for identity orientation=    -19.95798080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28361121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82153610     iterations=     9 aa      1.32773         1.49212       -0.606515    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75576058     iterations=    33 aa     0.179234        -2.30561       -0.834886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19303276     iterations=    13 aa    -0.363040        -2.27361        -1.57401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32226585     iterations=    13 aa     0.147701        0.903526        -1.28420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42411645     iterations=    14 aa     0.251863         2.33938        -1.05451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56620194     iterations=    12 aa     0.784995        -1.17680         2.74198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27889208     iterations=     9 aa     -2.07497        0.601200         2.00883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28361121     iterations=     8 aa     -2.16669       -0.674206       -0.786385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00074811     iterations=     7 aa     -2.26019        -1.56118       -0.442245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35923638     iterations=    11 aa      1.76674        -1.61778         1.35739    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42411645     iterations=    12 aa     -2.28346       -0.217323        0.918728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24018277     iterations=     8 aa     -1.39237       -0.858354E-01    0.900077E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27889208     iterations=    26 aa      1.81379       -0.710453         2.01897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25461171     iterations=    19 aa     -3.30130       -0.499332        0.300890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32226585     iterations=     6 aa     0.364891        -2.29336       -0.376174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47839054     iterations=    22 aa     0.373197        -1.21234       -0.659157E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92749650     iterations=    10 aa     -1.56626         1.23006        -1.42414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27889208     iterations=    14 aa     -1.27395         1.31132         1.35841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82153610     iterations=    12 aa    -0.568208        -1.06091       -0.399363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47839054     iterations=     8 aa     -1.86914        0.808250         1.10089    
guidesymopt> BEST orientation guidesym value     -20.75576058     for aa     0.1792339505        -2.305611633       -0.8348856352     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9168189     RMS=    0.5352464187E-02
guidesymcheck> mean and sd:         0.4019641227        0.2734882243 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3779299272        1.3779299272       -3.2119966544
guidesymcheck> mean and sd:         0.4476118370        0.3267782490 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65175 E=    -120.671553455714     steps=   92 RMS= 0.59464E-02 Markov E=    -120.916818945630     t=     3927.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65176 E=    -120.408360102327     steps=  112 RMS= 0.77053E-02 Markov E=    -120.916818945630     t=     3927.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65177 E=    -120.135861254492     steps=  144 RMS= 0.72695E-02 Markov E=    -120.916818945630     t=     3927.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65178 E=    -118.761579890636     steps=   75 RMS= 0.72942E-02 Markov E=    -120.916818945630     t=     3927.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65179 E=    -120.917552466880     steps=   68 RMS= 0.42059E-02 Markov E=    -120.916818945630     t=     3927.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65180 E=    -119.073325274986     steps=  119 RMS= 0.78401E-02 Markov E=    -120.917552466880     t=     3927.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65181 E=    -120.691261423192     steps=   80 RMS= 0.71575E-02 Markov E=    -120.917552466880     t=     3928.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65182 E=    -120.916576616281     steps=   77 RMS= 0.70934E-02 Markov E=    -120.917552466880     t=     3928.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65183 E=    -120.586594426230     steps=   73 RMS= 0.53424E-02 Markov E=    -120.916576616281     t=     3928.1
guidesymopt> initial guidesym value for identity orientation=    -20.19999971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43708950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00789268     iterations=    15 aa     0.397114         1.50970         1.57190    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47128773     iterations=    16 aa     -1.88016        0.921350        0.646301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41295227     iterations=    20 aa     0.475476        -2.09320         1.09223    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77861062     iterations=    10 aa    -0.806039         2.59276         1.17807    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77861062     iterations=    23 aa    -0.893870        0.184552        -1.36773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36677109     iterations=    11 aa     0.398938        -1.18765        -1.09018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36584332     iterations=     9 aa     -2.07508       -0.758947        -1.04354    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77861062     iterations=    40 aa    -0.826139        0.679651        -2.25282    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77861062     iterations=    15 aa      2.37567       -0.154111       -0.590798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89062921     iterations=     8 aa      1.56027        -1.18350        -1.66835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28360458     iterations=     8 aa    -0.480458         1.71709        -2.04670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99850627     iterations=     8 aa     0.394430        -2.46970        0.248165    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77861062     iterations=     8 aa      2.37292       -0.467578       -0.710813    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83471338     iterations=     9 aa      1.73904        -1.32777        0.984335E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45820496     iterations=    15 aa     0.759860       -0.519894        0.406860    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36677109     iterations=    14 aa     0.246659        -1.26435        -1.31571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45820496     iterations=    20 aa     0.676524         2.37787        -1.04122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93669447     iterations=     9 aa     -1.93628       -0.376275        0.342508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36584332     iterations=     9 aa      1.62973        -1.68063         1.31077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93760335     iterations=    13 aa     -2.06214        0.214333E-02   -0.260650E-02
guidesymopt> BEST orientation guidesym value     -20.83471338     for aa      1.739035076        -1.327772522        0.9843347025E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5865944     RMS=    0.5342446634E-02
guidesymcheck> mean and sd:         0.4022938436        0.2533811365 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4216728176        1.4216728176       -3.0698938134
guidesymcheck> mean and sd:         0.4414860394        0.2940114121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.3405610415        2.1600202693       -3.6357053839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65184 E=    -120.454245934798     steps=   81 RMS= 0.58495E-02 Markov E=    -120.586594426230     t=     3928.1
guidesymopt> initial guidesym value for identity orientation=    -20.13670596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44407251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15996331     iterations=    25 aa     0.691013       -0.923878E-01     1.99364    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44407251     iterations=    15 aa     -1.17998        -1.85848        0.543795E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48059065     iterations=     9 aa    -0.793924       -0.488197       -0.907130E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40448862     iterations=     7 aa      1.05242        0.672773         2.57356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26457038     iterations=     7 aa      1.48575       -0.184182        -2.27981    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06597853     iterations=    20 aa      2.04912        -1.76758        0.705435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99929708     iterations=     9 aa      1.47825       -0.797482        0.591032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44407251     iterations=    13 aa     -1.97723         2.26992        -1.48661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24606935     iterations=     7 aa     -2.24576         2.26370        0.106004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44407251     iterations=    12 aa     -1.76808        -1.34570       -0.340213    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24606935     iterations=     6 aa    -0.402949E-01   -0.893460E-01     1.99835    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66479737     iterations=     9 aa     0.472548        -2.22586       -0.703437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91106805     iterations=     9 aa     0.213308        0.429267         1.33598    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98836992     iterations=     9 aa      1.96152        0.192855         1.32735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04840683     iterations=    27 aa     -1.21177       -0.445741        0.724506E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21616350     iterations=     7 aa     0.854547       -0.665139        -2.13473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06597853     iterations=    16 aa     0.896967E-01    0.607198       -0.762688E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39380860     iterations=    16 aa      1.29906         1.36072         1.12969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44407251     iterations=    22 aa     0.475202        -2.30606        0.873185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36706321     iterations=    11 aa      1.55196         1.72547         1.61776    
guidesymopt> BEST orientation guidesym value     -20.66479737     for aa     0.4725480952        -2.225860126       -0.7034374835     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4542459     RMS=    0.5849481772E-02
guidesymcheck> mean and sd:         0.4177829874        0.2734788195 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.3581400948        1.3581400948       -2.8460044544
guidesymcheck> mean and sd:         0.4491308934        0.3201996079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5958629621        2.4150293128       -3.5716345430
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65185 E=    -120.821195748377     steps=  120 RMS= 0.79084E-02 Markov E=    -120.454245934798     t=     3928.3
guidesymopt> initial guidesym value for identity orientation=    -20.07525871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28391650    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53956114     iterations=    19 aa    -0.856772        -2.14815        0.519783    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95126674     iterations=    22 aa     -1.55010        -2.23650        -1.36854    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37057750     iterations=     8 aa     -1.53312         1.89491         1.39850    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95126674     iterations=    24 aa    -0.772061        0.533076        0.199821    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51963220     iterations=    13 aa    -0.885490        -1.12623        -2.19662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12594802     iterations=     6 aa    -0.859004         1.48490        -2.24292    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95126674     iterations=    12 aa    -0.930001        0.259435        0.813418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37057750     iterations=    12 aa    -0.665528       -0.863192       -0.162715    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14977106     iterations=    12 aa    -0.447348        -1.72825        -1.40973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56816960     iterations=    12 aa      1.11035        0.215534         1.54107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53956114     iterations=    14 aa     -2.37268        0.737303       -0.986908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20708109     iterations=     6 aa     -1.34445       -0.930465         1.44341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13617661     iterations=    12 aa     0.841624        0.985668       -0.609676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95869162     iterations=     8 aa    -0.118157         2.06235        -1.59745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04085867     iterations=    10 aa     0.145905        0.506181         1.60050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26916259     iterations=     9 aa    -0.256522        -1.99568        0.683836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35017751     iterations=     9 aa    -0.386695         2.39599        0.618970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20708109     iterations=    10 aa     0.674562        -1.75538        -1.31672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93515000     iterations=     8 aa     0.455384        -1.40386        -2.10379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14175567     iterations=     8 aa     -1.11362        0.967039         1.05417    
guidesymopt> BEST orientation guidesym value     -20.95126674     for aa    -0.9300014456        0.2594347141        0.8134183253     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8211957     RMS=    0.7908391960E-02
guidesymcheck> mean and sd:         0.4378927216        0.3885136329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9191916881        1.9191916881       -3.9286497952
guidesymcheck> mean and sd:         0.4272937277        0.3707721170 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.7251275739        2.9345881279       -3.5920379127
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65186 E=    -120.233999904676     steps=  144 RMS= 0.62120E-02 Markov E=    -120.821195748377     t=     3928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65187 E=    -120.363276582953     steps=   66 RMS= 0.65974E-02 Markov E=    -120.821195748377     t=     3928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65188 E=    -119.531049728398     steps=   62 RMS= 0.74306E-02 Markov E=    -120.821195748377     t=     3928.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65189 E=    -120.963936434976     steps=  107 RMS= 0.57243E-02 Markov E=    -120.821195748377     t=     3928.5
guidesymopt> initial guidesym value for identity orientation=    -20.08063732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21579995    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82846390     iterations=    14 aa    -0.103798        -2.39291       -0.947745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44531824     iterations=     9 aa    -0.714028        -2.08212        0.324378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16256594     iterations=    22 aa     -1.69542         1.62483         1.12968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28795738     iterations=     7 aa     0.943475        -1.77094       -0.952893    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67197436     iterations=    27 aa      1.02680       -0.753217E-02     1.43828    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02302498     iterations=     9 aa     0.659612E-01    -1.71457       -0.979500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14348480     iterations=     9 aa     -1.09026         1.11059        -1.91088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16954317     iterations=     8 aa     -1.72484        -2.64053        0.195357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50695433     iterations=     9 aa      1.43801         1.44610        -1.36340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29642168     iterations=     5 aa     -1.38336        0.144290       -0.264914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67197436     iterations=    15 aa      1.08062        0.424583         2.12005    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50695433     iterations=    14 aa     -2.17987        0.230379         1.65499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22180951     iterations=     8 aa      1.61975         2.02359        0.892460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14935903     iterations=     9 aa    -0.995833E-02     1.61604        0.303688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28795738     iterations=    11 aa      1.32922        -1.40197       -0.602421    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82846390     iterations=    12 aa      2.24389       -0.375011        0.596077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38272518     iterations=    14 aa     0.112957E-01     2.11665       -0.984111    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82846390     iterations=     7 aa      2.31783       -0.351490E-01    0.750187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22180951     iterations=    13 aa      2.01047         1.46997        0.688058    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22180951     iterations=    10 aa    -0.764577        0.976674E-01   -0.175701E-01
guidesymopt> BEST orientation guidesym value     -20.82846390     for aa    -0.1037979478        -2.392906508       -0.9477448837     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9639364     RMS=    0.5724277702E-02
guidesymcheck> mean and sd:         0.4695103527        0.3823619190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7021938121        1.7021938121       -3.6491087237
guidesymcheck> mean and sd:         0.4587568453        0.3648589524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65190 E=    -119.994151380931     steps=  104 RMS= 0.77459E-02 Markov E=    -120.963936434976     t=     3928.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65191 E=    -120.684999439272     steps=  123 RMS= 0.58559E-02 Markov E=    -120.963936434976     t=     3928.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65192 E=    -119.220962869728     steps=  183 RMS= 0.79889E-02 Markov E=    -120.963936434976     t=     3928.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65193 E=    -119.488063220128     steps=  198 RMS= 0.74427E-02 Markov E=    -120.963936434976     t=     3928.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65194 E=    -120.975763013475     steps=   72 RMS= 0.66771E-02 Markov E=    -120.963936434976     t=     3928.9
guidesymopt> initial guidesym value for identity orientation=    -19.98871841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92137289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29181197     iterations=     7 aa      1.59279         1.63109       -0.156745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20903456     iterations=    11 aa     0.656523        -1.82304        -1.99224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16855006     iterations=     8 aa      1.31692         1.12954        -1.00502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20903456     iterations=    14 aa     0.215552        -2.27529         2.15360    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92137289     iterations=    11 aa      1.96110         1.91265         1.35721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92208952     iterations=     7 aa     -1.49022        -1.49740         2.07081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39143504     iterations=    23 aa     0.617076        0.563689       -0.700570E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12046920     iterations=     7 aa     0.150011        0.226195        -2.71165    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17202106     iterations=    11 aa     0.107159       -0.375195         1.46447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69188221     iterations=    22 aa    -0.570872        -1.05165        -2.25087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37340939     iterations=     9 aa     -1.45824         1.79257         1.57282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01766367     iterations=     7 aa    -0.278145        -2.84020        0.630248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20903456     iterations=    13 aa     -1.62445       -0.137119       -0.171940E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05291868     iterations=    10 aa     0.750498         1.91550         1.09099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17763509     iterations=     7 aa     0.628345         1.37460        -1.07163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02031327     iterations=    10 aa      1.84988        0.303300         1.67277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10967291     iterations=     8 aa    -0.123688         2.30652         2.07436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17713751     iterations=    10 aa     0.267746       -0.302416        0.675752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19456951     iterations=     7 aa     -2.00132        -2.45934        0.185566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20903456     iterations=    20 aa     -1.53753       -0.588258        0.413781    
guidesymopt> BEST orientation guidesym value     -20.92137289     for aa    -0.2296660111        0.9568558226        -1.168384163     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9757630     RMS=    0.6677096297E-02
guidesymcheck> mean and sd:         0.4420949763        0.3669745610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6235783331        1.6235783331       -3.6704797700
guidesymcheck> mean and sd:         0.4888461312        0.4052951739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65195 E=    -120.228785741435     steps=  102 RMS= 0.75882E-02 Markov E=    -120.975763013475     t=     3929.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65196 E=    -120.138656464077     steps=   59 RMS= 0.65299E-02 Markov E=    -120.975763013475     t=     3929.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65197 E=    -119.876829236214     steps=   89 RMS= 0.74303E-02 Markov E=    -120.975763013475     t=     3929.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65198 E=    -119.847735775993     steps=   63 RMS= 0.74265E-02 Markov E=    -120.975763013475     t=     3929.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65199 E=    -120.303841222901     steps=   78 RMS= 0.70565E-02 Markov E=    -120.975763013475     t=     3929.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65200 E=    -120.199471098389     steps=  123 RMS= 0.73747E-02 Markov E=    -120.975763013475     t=     3929.2
guidesymopt> initial guidesym value for identity orientation=    -19.84532257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31827022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96689047     iterations=    17 aa    -0.397789         2.10937        0.421102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90915888     iterations=     5 aa      1.45150        0.595883        -1.77391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71484453     iterations=    12 aa     0.959870        -1.78404        0.260164    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03639544     iterations=     8 aa     0.976189        -1.87190        -1.24055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24644007     iterations=    14 aa      1.70442         1.91756        -1.75580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83290267     iterations=    11 aa     0.973455        0.381040         1.08564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92000059     iterations=    12 aa     -1.20526        0.686271        -1.46651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72847385     iterations=     7 aa      1.65828         2.24103        0.280290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17869192     iterations=    11 aa      1.38602       -0.592523        0.463105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24644007     iterations=    19 aa     -1.47927         1.25742        0.678834E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83290267     iterations=    10 aa    -0.370460         2.47102        -1.25606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31159654     iterations=    17 aa      2.06258        0.591506       -0.743574    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06093461     iterations=     9 aa    -0.532293        0.777428         1.94463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93091023     iterations=    10 aa    -0.647429       -0.153401       -0.745490E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06228237     iterations=    14 aa     0.365894E-01    0.274440        -1.55863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79006381     iterations=    17 aa     0.309889        -1.63645       -0.310933E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91106662     iterations=     6 aa    -0.433601         1.74547       -0.253596E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71484453     iterations=    14 aa      2.39759       -0.986989E-01     1.43197    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20707613     iterations=     8 aa    -0.339307        -1.18974        -2.06084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06228237     iterations=     6 aa     0.115003E-01    0.270352        -1.37974    
guidesymopt> BEST orientation guidesym value     -20.31827022     for aa    -0.7380053050       -0.4821807225       -0.6422185002     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1994711     RMS=    0.7374654745E-02
guidesymcheck> mean and sd:         0.5358993358        0.3680762725 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5284078612        0.3637141836 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65201 E=    -119.648012593920     steps=  110 RMS= 0.58618E-02 Markov E=    -120.199471098389     t=     3929.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65202 E=    -118.066436845080     steps=   72 RMS= 0.67476E-02 Markov E=    -120.199471098389     t=     3929.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65203 E=    -119.775591376301     steps=   87 RMS= 0.73217E-02 Markov E=    -120.199471098389     t=     3929.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65204 E=    -119.134649283168     steps=  164 RMS= 0.72886E-02 Markov E=    -120.199471098389     t=     3929.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65205 E=    -120.122646881469     steps=  105 RMS= 0.76841E-02 Markov E=    -120.199471098389     t=     3929.6
guidesymopt> initial guidesym value for identity orientation=    -19.98808183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61081333    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61081333     iterations=    10 aa     -1.13535       -0.345788        -1.10805    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34567013     iterations=    11 aa     0.968272       -0.131519        -1.36466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41884579     iterations=     7 aa      1.25030        0.133267         1.84185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34567013     iterations=    12 aa     -1.89266         1.93025        -1.27963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28831065     iterations=    19 aa      1.67146        0.211027       -0.596064    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97074546     iterations=    10 aa    -0.925718         2.72854        0.377382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46007227     iterations=    13 aa     -1.62220         1.04700        0.346219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41884579     iterations=    12 aa      1.28277        0.883709         2.65137    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19128543     iterations=    10 aa    -0.718672        -2.24635        0.797931E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10207642     iterations=     9 aa    -0.265056         2.69390       -0.215358    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61081333     iterations=    14 aa    -0.968172       -0.603077       -0.646159    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97074546     iterations=     8 aa      2.20029        -2.32682       -0.540720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22610505     iterations=     7 aa    -0.288228       -0.816717E-01     2.28797    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80856149     iterations=    12 aa    -0.865930        0.361830        0.629442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36217621     iterations=     5 aa    -0.630649        -2.10906        0.733605    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00322288     iterations=     9 aa     -1.53874        -1.18995         1.40313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21584566     iterations=    17 aa    -0.760061         1.52511        -2.36394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45414439     iterations=    14 aa     0.310416        -2.52978       -0.665577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08000663     iterations=    10 aa     0.116585         1.32052        0.786231E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80856149     iterations=    19 aa     0.508316         1.08952        -2.31445    
guidesymopt> BEST orientation guidesym value     -20.80856149     for aa     0.5083155976         1.089519032        -2.314446694     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1226469     RMS=    0.7684133645E-02
guidesymcheck> mean and sd:         0.4484155912        0.3650710355 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4758025788        0.4029072924 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7795417135        2.3984067244       -3.5136643019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65206 E=    -119.165718120214     steps=  117 RMS= 0.78739E-02 Markov E=    -120.122646881469     t=     3929.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65207 E=    -119.996387873637     steps=  100 RMS= 0.53584E-02 Markov E=    -120.122646881469     t=     3929.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65208 E=    -120.260283060757     steps=   66 RMS= 0.78089E-02 Markov E=    -120.122646881469     t=     3929.8
guidesymopt> initial guidesym value for identity orientation=    -20.00014726    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54904352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16343502     iterations=     8 aa      1.05139        -1.83220         2.30590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16528540     iterations=    10 aa     0.974302         1.29284         2.48137    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97591287     iterations=    11 aa     0.214712         1.06152        -1.88775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17997883     iterations=    17 aa     -1.95984        -1.35267       -0.445050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31713594     iterations=     6 aa    -0.939603        -1.97609        0.584772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08674103     iterations=    15 aa    -0.869426         1.22287         1.20366    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45567010     iterations=    14 aa     0.180155        -1.08275       -0.823372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54904352     iterations=    12 aa     -1.10541         2.18782         1.33053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19686953     iterations=    14 aa     0.188531        -1.50130        0.497607    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54904352     iterations=    12 aa     -1.12901       -0.129409        -1.28004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45567010     iterations=    21 aa    -0.650311        -1.13423        -2.02291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08674103     iterations=     8 aa     -1.79358       -0.876786        -1.40108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33134009     iterations=    11 aa     -2.26843        -1.20124         1.22229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26835590     iterations=    10 aa     -1.68838        0.396510        0.739052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31713594     iterations=    13 aa     0.958721        -1.07294        -2.58296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08594770     iterations=     7 aa      1.20994         1.74540       -0.481109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08276026     iterations=     6 aa     -1.17062        0.509215       -0.335862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24427686     iterations=    10 aa     -1.95461        -2.38938       -0.352746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19686953     iterations=    28 aa    -0.556995         1.61504        0.780191    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.97591287     iterations=    13 aa    -0.999068       -0.870215E-02     1.38931    
guidesymopt> BEST orientation guidesym value     -20.97591287     for aa     0.2147123012         1.061522422        -1.887748585     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2602831     RMS=    0.7808877174E-02
guidesymcheck> mean and sd:         0.4279925563        0.3689691147 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.6279115654        1.6279115654       -3.4564081999
guidesymcheck> mean and sd:         0.4771379149        0.4277030667 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65209 E=    -120.068181289185     steps=   69 RMS= 0.63528E-02 Markov E=    -120.260283060757     t=     3929.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65210 E=    -119.938904819983     steps=   75 RMS= 0.76149E-02 Markov E=    -120.260283060757     t=     3929.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65211 E=    -119.936526683804     steps=   67 RMS= 0.68670E-02 Markov E=    -120.260283060757     t=     3929.9
guidesymopt> initial guidesym value for identity orientation=    -19.84985350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35771992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95990976     iterations=     8 aa    -0.210465         1.66333        0.463251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05906006     iterations=    15 aa     -1.27938        0.692259       -0.874946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88730951     iterations=     8 aa      1.36115       -0.436049       -0.646230E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11201471     iterations=    17 aa      2.58451         1.67813       -0.270512    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98225020     iterations=     7 aa      1.32674        0.440636        0.191126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23617388     iterations=     7 aa      1.58839         1.06273         1.97547    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38269681     iterations=    10 aa      1.10399       -0.309838         1.19231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88730951     iterations=     8 aa     0.562683        -1.50794        -1.46178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11201471     iterations=    10 aa     0.223148       -0.330559E-01     2.22644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19576681     iterations=     9 aa     -1.25335        -1.86185        0.425042    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11201471     iterations=    20 aa     0.292275        0.211920         3.76264    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88978582     iterations=     8 aa    -0.890900        -1.34379         2.00637    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95709909     iterations=    12 aa     0.432294         1.07721        -2.22276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38269681     iterations=     8 aa     0.568650       -0.908282       -0.132094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10584629     iterations=    11 aa     -2.57422         1.54379        -1.25490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38269681     iterations=    15 aa     -2.05285        0.674424        0.745549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10584629     iterations=    12 aa     0.379309        0.705074       -0.184378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89034719     iterations=    16 aa     0.698001         2.64686        0.516566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18676230     iterations=    14 aa      1.01874       -0.618042E-02     1.50294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10584629     iterations=    17 aa     0.672121        0.499129        -1.01193    
guidesymopt> BEST orientation guidesym value     -20.95709909     for aa     0.4322941143         1.077210950        -2.222760831     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9365267     RMS=    0.6866997252E-02
guidesymcheck> mean and sd:         0.4171636373        0.3529799074 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4634221646        0.4295438168 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65212 E=    -119.203944013276     steps=  169 RMS= 0.62833E-02 Markov E=    -119.936526683804     t=     3930.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65213 E=    -119.398713654122     steps=  126 RMS= 0.57958E-02 Markov E=    -119.936526683804     t=     3930.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65214 E=    -120.260914172297     steps=   60 RMS= 0.68213E-02 Markov E=    -119.936526683804     t=     3930.2
guidesymopt> initial guidesym value for identity orientation=    -19.99421466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55908667    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03917474     iterations=    10 aa    -0.795833        -1.03554         1.05318    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55908667     iterations=    10 aa      2.07597        0.587934       -0.657840    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99549673     iterations=     9 aa      1.34728        -2.46903        -1.02552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17426445     iterations=     9 aa    -0.464882         2.09144        -1.03984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95437827     iterations=     8 aa    -0.523027         1.86806        -1.39640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32989231     iterations=    10 aa     -2.36748       -0.471508        0.979997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01730777     iterations=    10 aa    -0.357517       -0.164681        -1.42392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99549673     iterations=    14 aa      2.42574       -0.500123       -0.434813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09317030     iterations=    18 aa      1.37087        0.781047        -1.52043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43836222     iterations=    20 aa     0.816379       -0.694115        0.446942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33340084     iterations=     9 aa      1.08455       -0.516941E-01    -1.21866    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.97548182     iterations=    13 aa      2.37292        0.162764        0.846640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23301573     iterations=     7 aa    -0.270003       -0.215112         3.00339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55908667     iterations=    10 aa      2.25950       -0.974992        -1.35245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43836222     iterations=    22 aa      1.30384        0.412103         2.21671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33340084     iterations=    11 aa     0.582519        0.850554        0.632630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23301573     iterations=    12 aa     0.977579E-01    0.262882        -2.16543    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18233360     iterations=    11 aa     -2.69083        0.501339        -1.10655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09422435     iterations=    10 aa      1.17378       -0.681196         2.21562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55908667     iterations=    17 aa    -0.156145        -1.10471         1.08714    
guidesymopt> BEST orientation guidesym value     -20.97548182     for aa      2.372918059        0.1627643747        0.8466398336     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2609142     RMS=    0.6821305088E-02
guidesymcheck> mean and sd:         0.4780633597        0.4302042740 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4272621238        0.3711460453 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.6973454540        3.0035208719       -3.4591269656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65215 E=    -119.489250706779     steps=  149 RMS= 0.60769E-02 Markov E=    -120.260914172297     t=     3930.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65216 E=    -119.922290886061     steps=  145 RMS= 0.66719E-02 Markov E=    -120.260914172297     t=     3930.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65217 E=    -119.524676056485     steps=  120 RMS= 0.70273E-02 Markov E=    -120.260914172297     t=     3930.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65218 E=    -119.203727290748     steps=   92 RMS= 0.60954E-02 Markov E=    -120.260914172297     t=     3930.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65219 E=    -119.725715679286     steps=  120 RMS= 0.60160E-02 Markov E=    -120.260914172297     t=     3930.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65220 E=    -119.703929308324     steps=   83 RMS= 0.65418E-02 Markov E=    -120.260914172297     t=     3930.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65221 E=    -119.901379815615     steps=  126 RMS= 0.63264E-02 Markov E=    -120.260914172297     t=     3930.7
guidesymopt> initial guidesym value for identity orientation=    -19.70266885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23540264    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69397872     iterations=     9 aa      1.27452        0.862645       -0.713005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77536185     iterations=     8 aa     0.637461        -1.37175       -0.529794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21893394     iterations=    13 aa    -0.742571E-01    -1.45114        0.216134    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10020879     iterations=    16 aa     -1.77826        -1.62135       -0.541985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10020879     iterations=     7 aa      1.08039       -0.343982E-01    -2.47421    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62339385     iterations=    14 aa    -0.642116        0.644688       -0.429480E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26654290     iterations=    18 aa    -0.250960        -1.10585        -1.80688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21893394     iterations=    11 aa      1.60348       -0.868064         1.95919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67131547     iterations=    10 aa      2.19026       -0.928015       -0.232098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26654290     iterations=    17 aa      1.11888        0.625391         2.35524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21893394     iterations=    12 aa     0.294529         1.66632        0.123964E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84625560     iterations=     8 aa    -0.349045         1.49863        -1.91696    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.62339385     iterations=     9 aa    -0.675819        0.609350        0.568881E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93612758     iterations=    14 aa    -0.420310       -0.348099        -2.90056    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.62339385     iterations=    10 aa     -1.04712        -2.35990        -1.18770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23540264     iterations=    25 aa     0.795486        -1.14614         2.39759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93612758     iterations=    12 aa    -0.227669       -0.398110        -2.19832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79088382     iterations=    10 aa    -0.126828        -1.84224        0.134786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93612758     iterations=    10 aa     0.369010       -0.139276         1.21502    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21893394     iterations=    10 aa      2.29296       -0.344129        -2.05189    
guidesymopt> BEST orientation guidesym value     -20.62339385     for aa     -1.047121855        -2.359904464        -1.187699637     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9013798     RMS=    0.6326370026E-02
guidesymcheck> mean and sd:         0.4641025365        0.4015526955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7328082814        1.7328082814       -3.4406917361
guidesymcheck> mean and sd:         0.4411806654        0.3523199662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65222 E=    -119.779044314721     steps=   88 RMS= 0.77953E-02 Markov E=    -119.901379815615     t=     3930.8
guidesymopt> initial guidesym value for identity orientation=    -19.63049692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15045398    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69635821     iterations=     7 aa      2.44566         1.13932       -0.649601E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69805112     iterations=     7 aa    -0.916814         1.34623       -0.243680    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15045398     iterations=    12 aa     -1.05420         1.60873       -0.363964    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28110227     iterations=    24 aa     -1.02908       -0.594913         2.33737    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98414589     iterations=     8 aa     0.784035       -0.680124        0.586880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75524514     iterations=    10 aa    -0.919875        0.863671        -1.29524    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69805112     iterations=    10 aa      1.00087        -1.14209       -0.585991E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98414589     iterations=     9 aa     0.811850       -0.653200        0.654077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68938847     iterations=    12 aa    -0.312373       -0.201528        -2.57900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15412115     iterations=    19 aa      1.33399         1.72729       -0.212624E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10232693     iterations=    12 aa      1.29040         1.09727        -1.25929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82643235     iterations=     9 aa     0.918525E-01    0.809227E-01     1.82992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82702044     iterations=    10 aa     -2.57005        -1.31377        0.931076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99420453     iterations=     7 aa     0.437618       -0.485534       -0.751653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81066856     iterations=     9 aa     -2.12202        0.463850        0.212906E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10232693     iterations=     7 aa    -0.488278        -1.53383       -0.393523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94240958     iterations=     7 aa    -0.954084       -0.984700        0.863585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89496653     iterations=     9 aa      1.21412       -0.773358         1.27453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04199055     iterations=     9 aa      1.97826        0.535712       -0.986251    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.28110227     iterations=    15 aa      2.34997        0.961297         1.12705    
guidesymopt> BEST orientation guidesym value     -20.28110227     for aa     -1.029080252       -0.5949126237         2.337365495     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7790443     RMS=    0.7795343559E-02
guidesymcheck> mean and sd:         0.5126901229        0.4026728996 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7653206663        1.7653206663       -3.7400856299
guidesymcheck> mean and sd:         0.5072708222        0.3922448621 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65223 E=    -119.589355386760     steps=  106 RMS= 0.74516E-02 Markov E=    -119.779044314721     t=     3930.9
guidesymopt> initial guidesym value for identity orientation=    -19.40943531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84872222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72029509     iterations=    10 aa      1.83068        -1.65822         1.02494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81631545     iterations=    12 aa    -0.770963       -0.584611        -2.85057    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.94814802     iterations=     7 aa    -0.265757        0.873954        -1.53064    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58692065     iterations=    10 aa     0.611411        -2.19408       -0.531875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94814802     iterations=     9 aa      2.24621         1.11678        0.868211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68627693     iterations=    10 aa      3.04482       -0.582066        0.384392    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98317032     iterations=     7 aa    -0.699613         1.78540       -0.656288    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59123831     iterations=    11 aa      1.84076        0.113237       -0.572704    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73045704     iterations=    12 aa     0.622237       -0.570914       -0.657864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68627693     iterations=    10 aa     -2.05872         2.58263       -0.291482    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58692065     iterations=    12 aa     -2.44801        -1.65928        -1.44150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57949050     iterations=    10 aa     -1.00624         2.80065        0.431160    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58692065     iterations=    10 aa      2.39020        0.135805        0.899951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88597963     iterations=    32 aa     -1.02575        0.691173        -2.73628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57949050     iterations=    15 aa    -0.367133        0.259472        -2.76717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94185259     iterations=    14 aa     0.788356         2.24228       -0.956231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84872222     iterations=     5 aa      1.98390        -1.34177        0.878097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05777071     iterations=    14 aa    -0.989484         2.27439         1.25938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93693601     iterations=     7 aa      1.34877       -0.616301       -0.638335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87584629     iterations=    10 aa     -1.58156       -0.813493        -1.48168    
guidesymopt> BEST orientation guidesym value     -20.58692065     for aa     -2.448006448        -1.659276245        -1.441502538     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5893554     RMS=    0.7451646298E-02
guidesymcheck> mean and sd:         0.4358401270        0.3367322123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5178409869        1.5178409869       -3.6487248061
guidesymcheck> mean and sd:         0.4537110207        0.3680000956 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65224 E=    -118.514153514896     steps=  136 RMS= 0.71315E-02 Markov E=    -119.589355386760     t=     3931.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65225 E=    -119.221592310703     steps=  107 RMS= 0.79294E-02 Markov E=    -119.589355386760     t=     3931.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65226 E=    -119.688571064242     steps=   77 RMS= 0.64206E-02 Markov E=    -119.589355386760     t=     3931.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.44962620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76935670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67721935     iterations=     7 aa      1.23626         2.73735        0.207946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78657109     iterations=    15 aa     -1.13380         1.18750        -1.43208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93089423     iterations=    10 aa    -0.639360        -1.97044         1.77016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91996077     iterations=    10 aa     -2.40355       -0.323808        0.516289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75841640     iterations=    10 aa     -1.46040        0.697103         2.16405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77217299     iterations=     7 aa     -1.58515       -0.463673         2.08318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76767399     iterations=     9 aa     0.126027        -1.59977        0.288695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97968919     iterations=    15 aa     -1.13632        0.535855        -2.13191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99983691     iterations=     7 aa      2.55342       -0.726258        -1.08885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67721935     iterations=     8 aa      2.05003         2.14840        0.129356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99983691     iterations=    19 aa     0.167997       -0.898668         1.51611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75958217     iterations=    11 aa    -0.746625       -0.814261       -0.469211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93089423     iterations=     5 aa      1.44383       -0.287457       -0.321323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.65001365     iterations=     9 aa      1.74978         1.74551        0.210375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68068791     iterations=    13 aa     -1.86263        0.722437         1.45377    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75958217     iterations=    11 aa     -1.77144         1.70561         1.43561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76968009     iterations=    11 aa     -2.45257        -1.66418       -0.196895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98772074     iterations=    16 aa      1.02538       -0.301440         1.28782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90792908     iterations=     9 aa     -1.03348        0.332526         1.88064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83403436     iterations=    12 aa     0.586991       -0.411453        0.761726    
guidesymopt> BEST orientation guidesym value     -20.76935670     for aa      1.864672770        -1.225155079        0.2676262788     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.6885711     RMS=    0.6420634558E-02
guidesymcheck> mean and sd:         0.4102136161        0.3248731269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4027274506        1.4027274506       -3.6200746471
guidesymcheck> mean and sd:         0.4119339490        0.3320608064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7006407799        2.9253144345       -3.2356184795
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65227 E=    -119.371901647492     steps=  148 RMS= 0.65234E-02 Markov E=    -119.688571064242     t=     3931.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65228 E=    -120.183955554642     steps=   68 RMS= 0.58403E-02 Markov E=    -119.688571064242     t=     3931.2
guidesymopt> initial guidesym value for identity orientation=    -19.41582730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53857519    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69641883     iterations=     9 aa      2.08577        -1.55714        -1.92633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60517002     iterations=     9 aa    -0.588105         1.51501        0.798741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78133373     iterations=    11 aa     -1.73388       -0.749017        0.942811E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73396461     iterations=    10 aa     -1.47686        0.205539       -0.333311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69758844     iterations=    10 aa     -1.21440        0.287255       -0.148290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78133373     iterations=     8 aa      1.27964       -0.324499        -1.00951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08312452     iterations=    13 aa    -0.588412        -2.29218        0.845643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65189255     iterations=    15 aa     -1.47594        -1.42733        -1.31819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88695443     iterations=     7 aa     -1.44162         2.25852         1.08950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68493316     iterations=     9 aa    -0.708908       -0.817851       -0.466674    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53857519     iterations=    13 aa    -0.639287        0.648366        0.347470E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59527099     iterations=    12 aa    -0.114532       -0.660860        -2.02086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78133373     iterations=     9 aa     -1.12687         2.13456        -1.72987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79781919     iterations=     6 aa      2.26007       -0.199113       -0.902253    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90182096     iterations=     9 aa     0.109943        0.796382       -0.462384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95618124     iterations=     9 aa     0.863570       -0.686922        0.143119    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53857519     iterations=     8 aa      2.15364       -0.753322        0.510455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53126378     iterations=     7 aa    -0.343775E-01   -0.208871         2.63900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88695443     iterations=     6 aa     0.922957       -0.793555         2.83944    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.53126378     iterations=     7 aa     0.142072E-02   -0.232122         2.97588    
guidesymopt> BEST orientation guidesym value     -20.53857519     for aa    -0.6392872204        0.6483657684        0.3474700895E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1839556     RMS=    0.5840260643E-02
guidesymcheck> mean and sd:         0.4219105313        0.3660784471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1975949332        2.1975949332       -3.2222360798
guidesymcheck> mean and sd:         0.4157788490        0.3204930026 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65229 E=    -118.657382386570     steps=   82 RMS= 0.71149E-02 Markov E=    -120.183955554642     t=     3931.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65230 E=    -120.169606953470     steps=   62 RMS= 0.64124E-02 Markov E=    -120.183955554642     t=     3931.4
guidesymopt> initial guidesym value for identity orientation=    -19.41970420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53407520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59777688     iterations=    15 aa    -0.764525E-01    -1.50867        0.460589    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92731931     iterations=    14 aa    -0.246474        -1.14755        -1.58520    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53407520     iterations=     9 aa     0.119581         1.02429        -1.60097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09115497     iterations=    10 aa     -1.69632         2.07785        -1.32912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70591745     iterations=    11 aa     0.561667        -1.99043        -1.42882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90110217     iterations=     7 aa      2.65365       -0.138951         1.19620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90480621     iterations=    12 aa     0.643893         2.28485        0.399453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09115497     iterations=    10 aa    -0.143226        -2.43473         1.02624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09115497     iterations=    12 aa     0.556683        0.780742        0.799491    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76883592     iterations=    28 aa      1.29583        0.101629        0.990656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70817123     iterations=    16 aa     -1.05605        -1.20996         1.25870    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79279308     iterations=    11 aa      1.95354        0.895265       -0.321823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09115497     iterations=    15 aa     0.947650        0.115147       -0.736978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71202524     iterations=     8 aa     -2.19758         1.18332        0.416957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04401496     iterations=    10 aa     -2.14203        0.263772       -0.905442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09115497     iterations=     8 aa     -2.16954       -0.511625       -0.317640    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53407520     iterations=     8 aa     -2.40732        -1.68275        -1.42936    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72596364     iterations=    13 aa     -1.70716        -2.38338       -0.896148E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90110217     iterations=     8 aa     -1.07519        0.200208         2.15288    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53407520     iterations=    12 aa      2.03510       -0.979279        0.401804    
guidesymopt> BEST orientation guidesym value     -20.53407520     for aa      2.035099473       -0.9792785074        0.4018035192     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1696070     RMS=    0.6412449954E-02
guidesymcheck> mean and sd:         0.4200409875        0.3268672963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4232062181        1.4232062181       -3.1472167396
guidesymcheck> mean and sd:         0.4235109948        0.3698468569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.1952980720        3.6185042902       -3.1472167396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65231 E=    -119.885474207228     steps=  105 RMS= 0.58433E-02 Markov E=    -120.169606953470     t=     3931.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65232 E=    -119.595546589005     steps=  145 RMS= 0.75144E-02 Markov E=    -120.169606953470     t=     3931.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65233 E=    -120.202092212732     steps=  134 RMS= 0.78151E-02 Markov E=    -120.169606953470     t=     3931.6
guidesymopt> initial guidesym value for identity orientation=    -19.41049310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.65267422    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.98638783     iterations=    13 aa     0.562538        0.725150        0.656756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60928039     iterations=     6 aa     -1.65778        -1.83350         1.11832    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.07219982     iterations=    14 aa      1.20315        0.947355        -3.09099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74846395     iterations=    11 aa    -0.945954        -1.31396       -0.798022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04442675     iterations=    11 aa     -2.27409         1.88489         1.46499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01952154     iterations=     7 aa      1.47864       -0.264330       -0.347520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01952154     iterations=    23 aa     -1.59165        0.531994       -0.548312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64942585     iterations=    16 aa      1.68341        0.771141        0.195386    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98638783     iterations=    28 aa     -1.75622        -1.39782        0.123475    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.07219982     iterations=    16 aa    -0.921377        -2.40108        -1.17234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80321259     iterations=    12 aa     0.523951        -1.00177       -0.319249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75778946     iterations=     8 aa      1.32254         1.19274       -0.968622    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.07219982     iterations=    11 aa      2.00353         1.90192         1.34432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61946337     iterations=    15 aa      1.84551        -1.61642       -0.576475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85922553     iterations=     7 aa      1.62364        -1.84686       -0.399003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04442675     iterations=    16 aa    -0.895670         1.12950        -2.86102    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52942385     iterations=    10 aa     0.121634        0.434502        -1.55131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83173652     iterations=    12 aa     0.869464       -0.543716        0.478007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98638783     iterations=     7 aa     0.594977        0.692528        0.563894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87900382     iterations=     7 aa     0.562251        0.986036        0.703451    
guidesymopt> BEST orientation guidesym value     -20.07219982     for aa    -0.9213773193        -2.401075760        -1.172341654     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2020922     RMS=    0.7815139094E-02
guidesymcheck> mean and sd:         0.5218676773        0.3845938934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6964193851        1.6964193851       -3.6689495928
guidesymcheck> mean and sd:         0.5264409937        0.3952874673 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65234 E=    -119.539611128770     steps=  126 RMS= 0.57628E-02 Markov E=    -120.202092212732     t=     3931.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65235 E=    -119.205834947695     steps=  110 RMS= 0.64265E-02 Markov E=    -120.202092212732     t=     3931.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65236 E=    -120.473369081298     steps=   93 RMS= 0.79315E-02 Markov E=    -120.202092212732     t=     3931.8
guidesymopt> initial guidesym value for identity orientation=    -19.39916948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15265602    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15265602     iterations=    12 aa     0.945333E-01    -1.08076        -1.16379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68173960     iterations=    10 aa    -0.442694       -0.273369E-01    -1.52198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15423874     iterations=    11 aa      1.11611       -0.415590         1.06786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56886161     iterations=    17 aa    -0.211693        -1.94636        -2.12894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98626896     iterations=     9 aa     0.145922         1.25314         2.00922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.40612905     iterations=    11 aa      2.69247       -0.995502E-01    -1.24733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13276444     iterations=    19 aa     -1.52162        -1.66481        0.309850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13276444     iterations=     6 aa     0.258133        0.958830         1.41435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82006966     iterations=    11 aa     -1.23200         2.42813       -0.233332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93882962     iterations=    13 aa     0.335958        -2.45692        0.906401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14101287     iterations=    11 aa    -0.773968       -0.651496       -0.164417    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65145891     iterations=     8 aa     0.562825       -0.610434E-01   -0.920400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75686219     iterations=    10 aa    -0.461606         1.50921        0.527838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93882962     iterations=     9 aa     -2.44529        0.619884       -0.983198    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.15265602     iterations=    11 aa      1.97434         1.86936        -1.51544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81695695     iterations=    20 aa     -1.32711       -0.936396       -0.988773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78270933     iterations=    12 aa     -1.46738        0.939847       -0.919678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82006966     iterations=    14 aa     -2.76339       -0.627380        0.512586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.45704046     iterations=     9 aa      1.71670       -0.714145E-01   -0.908204    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14101287     iterations=    33 aa    -0.615204       -0.804774        0.234558    
guidesymopt> BEST orientation guidesym value     -20.15423874     for aa      1.116108696       -0.4155900943         1.067857524     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4733691     RMS=    0.7931466445E-02
guidesymcheck> mean and sd:         0.5304555035        0.4666747981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.5703101882        2.5703101882       -3.7880536564
guidesymcheck> mean and sd:         0.5056782749        0.3741483615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65237 E=    -120.318374535946     steps=   71 RMS= 0.58434E-02 Markov E=    -120.473369081298     t=     3931.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65238 E=    -120.516969383265     steps=   72 RMS= 0.68957E-02 Markov E=    -120.473369081298     t=     3932.0
guidesymopt> initial guidesym value for identity orientation=    -19.62503504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20648280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42852594     iterations=    15 aa      1.09848         2.23351        -1.27354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86842755     iterations=    20 aa    -0.630112E-01   -0.229318        -2.00169    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51486814     iterations=     7 aa    -0.206217        0.933282        -1.07751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20648280     iterations=    35 aa    -0.871795        0.849541         2.81855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46929543     iterations=     8 aa    -0.596072         2.35464         1.10640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76592692     iterations=     8 aa     -2.13423       -0.342233        0.375007    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96471757     iterations=    18 aa      2.75841         1.32370        0.242391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96081990     iterations=     8 aa     -1.80044        -2.49002        0.663993    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96081990     iterations=     6 aa     -2.56292        0.934621        0.163638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86299097     iterations=     8 aa      2.28333       -0.574836         1.19393    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20648280     iterations=     8 aa     0.812272E-01    0.866579         1.20465    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86299097     iterations=    16 aa      1.23981        0.673046        -2.35772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98180866     iterations=     5 aa     -2.15587        0.575357        -1.87938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00627130     iterations=    11 aa     -1.63265       -0.442744        -1.67515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79255395     iterations=     7 aa    -0.331150       -0.407072        0.217918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99261132     iterations=    10 aa     -2.23955        0.520937        -2.19622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42852594     iterations=    17 aa      2.51960         1.51793        -1.57792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46929543     iterations=    22 aa     0.404144        -1.12628         2.06511    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20648280     iterations=    25 aa     0.273165        -2.46768        0.800567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20648280     iterations=    23 aa     0.957015       -0.629822        -2.62435    
guidesymopt> BEST orientation guidesym value     -20.51486814     for aa    -0.2062173685        0.9332819659        -1.077512304     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5169694     RMS=    0.6895744200E-02
guidesymcheck> mean and sd:         0.4625902424        0.3098257738 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4556204361        0.2829181427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3145572605        2.7036776262       -3.4085549653
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65239 E=    -119.550304425104     steps=  114 RMS= 0.64059E-02 Markov E=    -120.516969383265     t=     3932.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65240 E=    -120.851781334666     steps=   86 RMS= 0.76336E-02 Markov E=    -120.516969383265     t=     3932.1
guidesymopt> initial guidesym value for identity orientation=    -19.64289783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50614185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79339945     iterations=    12 aa      1.42995        0.639722         1.10515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50198423     iterations=    18 aa      2.29373       -0.387522        0.611571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92756457     iterations=     8 aa    -0.897779         1.68037         1.12888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02367835     iterations=     9 aa      1.44652        0.467482        -1.74632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50198423     iterations=    13 aa     -1.00671       -0.602820         2.35994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91330292     iterations=    11 aa      2.58040        -1.49335        0.730123E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38839249     iterations=     8 aa    -0.203515E-01    -2.24626        -1.01506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03452330     iterations=     6 aa     0.628836       -0.193262        0.456812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07273811     iterations=     8 aa      1.55020        0.818745        -1.61139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19460503     iterations=    11 aa      2.52613       -0.312340        -1.04966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84615983     iterations=     8 aa     -1.22680        0.327353         1.80334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35693404     iterations=    15 aa     0.551152        -1.11323         2.24376    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24416777     iterations=    10 aa     0.573968        -2.01613         2.60454    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24416777     iterations=    14 aa     -1.34961        0.200565       -0.498141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97043809     iterations=     9 aa     0.342691         1.37515        0.298360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35693404     iterations=    10 aa      1.86279         1.14818       -0.266395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50198423     iterations=    19 aa    -0.342302        -2.43649       -0.962976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80814897     iterations=     9 aa    -0.657327         1.71134        -1.10330    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20927961     iterations=    12 aa     -2.41250        0.417364       -0.952388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12106426     iterations=     9 aa      1.01269       -0.115038        -2.21370    
guidesymopt> BEST orientation guidesym value     -20.50614185     for aa     -2.158024330        -1.572830527         1.427218173     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8517813     RMS=    0.7633647763E-02
guidesymcheck> mean and sd:         0.4490532609        0.2952032430 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4577410934        0.3215335744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5486851229        2.2566226610       -3.5148978545
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65241 E=    -120.853391387642     steps=   68 RMS= 0.77769E-02 Markov E=    -120.851781334666     t=     3932.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65242 E=    -120.297576574026     steps=   82 RMS= 0.76456E-02 Markov E=    -120.853391387642     t=     3932.2
guidesymopt> initial guidesym value for identity orientation=    -19.44817269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32157167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81623239     iterations=    13 aa     -2.07991         1.92210       -0.469168E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35635042     iterations=    15 aa     0.986171        -1.01416         2.81447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91686621     iterations=     7 aa    -0.779619         1.39353         1.56209    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32157167     iterations=    10 aa    -0.401737        -1.12558        -1.99812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35635042     iterations=     9 aa    -0.792515       -0.500840       -0.376300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04833597     iterations=     6 aa     0.895252        0.382139       -0.614050    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.35635042     iterations=     9 aa      2.30757        0.196244       -0.733607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67296852     iterations=    10 aa     0.166375E-01     1.89096         1.48171    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63606682     iterations=    10 aa    -0.551727E-01    0.336656       -0.739968    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57842382     iterations=    10 aa     -1.85120       -0.196162       -0.371104E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.35635042     iterations=     6 aa    -0.336293       -0.900453        0.826064    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35635042     iterations=    13 aa      1.82389         1.25870       -0.180370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67296852     iterations=    13 aa     0.193430         1.83392         1.35098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92855863     iterations=    14 aa      1.70826       -0.343376       -0.388101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32157167     iterations=    17 aa     -1.51112       -0.847200        -3.13840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81623239     iterations=    25 aa     -1.43563         2.46244       -0.175144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04833597     iterations=    24 aa      1.08699       -0.414850        -2.00116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81623239     iterations=    13 aa      3.01512         1.26469       -0.441193    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.35635042     iterations=    10 aa    -0.811122       -0.474530       -0.439684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64520549     iterations=     7 aa     0.541310         1.24218         2.39202    
guidesymopt> BEST orientation guidesym value     -20.35635042     for aa      1.823887218         1.258699599       -0.1803698137     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2975766     RMS=    0.7645595019E-02
guidesymcheck> mean and sd:         0.4624608992        0.3042245108 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4697106431        0.3176894275 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65243 E=    -119.737064990938     steps=  113 RMS= 0.64467E-02 Markov E=    -120.297576574026     t=     3932.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65244 E=    -118.989021443284     steps=   78 RMS= 0.56109E-02 Markov E=    -120.297576574026     t=     3932.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65245 E=    -121.067026606959     steps=  119 RMS= 0.69069E-02 Markov E=    -120.297576574026     t=     3932.4
guidesymopt> initial guidesym value for identity orientation=    -19.34781895    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.74351466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.54798289     iterations=     7 aa    -0.504513        -2.08627         1.62441    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.97864327     iterations=    13 aa      1.05597       -0.227176         1.20155    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.97864327     iterations=     8 aa     -2.34517       -0.234501         1.07496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93708884     iterations=    16 aa     0.697745       -0.467239        0.340226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94554286     iterations=    20 aa    -0.977010        -2.14036        0.460385E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26581543     iterations=    12 aa    -0.489522E-01     1.11543        -1.19348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71783582     iterations=     6 aa    -0.305305         1.53761        0.371336    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86521763     iterations=     9 aa      1.20833        0.862334        -1.24783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97724234     iterations=    13 aa     -1.24760         2.35968         1.23509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84338343     iterations=    18 aa     0.422540        0.189032         2.23991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64253167     iterations=     8 aa     0.358138         1.96508         1.91845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96136545     iterations=    11 aa     0.935068        -2.35703       -0.456614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81549182     iterations=     7 aa     -2.14498         1.41435        -1.05857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97724234     iterations=    11 aa      1.09294         2.00150        0.371593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97724234     iterations=    20 aa     -1.00453        0.292147        -1.85542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81549182     iterations=     8 aa     -1.49441        -1.75793        0.338954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85162090     iterations=     9 aa     0.517918       -0.814000       -0.875143    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86521763     iterations=    17 aa    -0.719096E-01    -1.77932        0.226707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85162090     iterations=    19 aa    -0.764331         2.19406       -0.756367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.41862318     iterations=    11 aa    -0.151043         2.15125        0.350119    
guidesymopt> BEST orientation guidesym value     -20.26581543     for aa    -0.4895215134E-01     1.115432129        -1.193480980     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0670266     RMS=    0.6906879216E-02
guidesymcheck> mean and sd:         0.5035549674        0.3898875592 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4799201068        0.3504017453 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65246 E=    -120.492270214420     steps=  143 RMS= 0.60585E-02 Markov E=    -121.067026606959     t=     3932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65247 E=    -120.248864435573     steps=   96 RMS= 0.62716E-02 Markov E=    -121.067026606959     t=     3932.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65248 E=    -120.568420742851     steps=   83 RMS= 0.63753E-02 Markov E=    -121.067026606959     t=     3932.7
guidesymopt> initial guidesym value for identity orientation=    -19.53729230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31953851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98569515     iterations=     9 aa      1.16867         1.13269         2.77616    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31953851     iterations=    11 aa      2.20317       -0.320923        0.738040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78569729     iterations=    12 aa    -0.202222E-01    0.817539        0.213993E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92088142     iterations=     6 aa      2.15851       -0.817654         1.84638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06386159     iterations=    12 aa    -0.475412        0.583339       -0.562255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06386159     iterations=    11 aa      1.85816        -1.52110       -0.876353E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83642845     iterations=     7 aa     0.186496        0.731420        0.973228    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98569515     iterations=     9 aa     -1.35418       -0.987990        -2.84922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92808977     iterations=     8 aa      1.87119       -0.421261        0.131931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77498476     iterations=     9 aa     -1.04415         1.27334       -0.146637    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77498476     iterations=     7 aa      1.34076       -0.707852        0.485855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92088142     iterations=     8 aa     -1.16044         1.08879         1.68805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12114988     iterations=    10 aa      2.24615       -0.846261        -1.32582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64907564     iterations=     7 aa      2.81022        0.913358E-01   -0.289183    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.31953851     iterations=     9 aa    -0.379365        0.965520       -0.746223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02337404     iterations=    18 aa     -2.24146       -0.580307       -0.282613    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12114988     iterations=    14 aa     0.659474        -1.21878         2.19813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03109489     iterations=    13 aa    -0.921392         2.23497       -0.244608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67925967     iterations=     7 aa     0.954221         1.26520        -1.28741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06386159     iterations=     8 aa    -0.221437E-01    0.861689        -1.80610    
guidesymopt> BEST orientation guidesym value     -20.31953851     for aa      2.203166510       -0.3209234279        0.7380404242     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5684207     RMS=    0.6375306752E-02
guidesymcheck> mean and sd:         0.5146213096        0.3985059303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.3765718820        2.3765718820       -3.6838793907
guidesymcheck> mean and sd:         0.5121265471        0.3803731156 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.6554633355        1.7369346600       -3.5334131033
      33        1.9743265568        2.1284493969       -3.6703495061
guidesymcheck> suggest replacing atom       33 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65249 E=     -119.7127106819 steps=   95 RMS= 0.64254E-02                               t=     3932.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65250 E=     -119.5351068422 steps=   72 RMS= 0.79124E-02                               t=     3932.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65251 E=    -119.652791915714     steps=   78 RMS= 0.61432E-02 Markov E=    -120.568420742851     t=     3932.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65252 E=    -119.825033304634     steps=   87 RMS= 0.74293E-02 Markov E=    -120.568420742851     t=     3932.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65253 E=    -119.643577969286     steps=  100 RMS= 0.56345E-02 Markov E=    -120.568420742851     t=     3932.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65254 E=    -119.951595258740     steps=   81 RMS= 0.76620E-02 Markov E=    -120.568420742851     t=     3933.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65255 E=    -119.758335162443     steps=  111 RMS= 0.76167E-02 Markov E=    -120.568420742851     t=     3933.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65256 E=    -119.774480116995     steps=   96 RMS= 0.74602E-02 Markov E=    -120.568420742851     t=     3933.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65257 E=    -120.568350363463     steps=  103 RMS= 0.58111E-02 Markov E=    -120.568420742851     t=     3933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65258 E=    -120.568484395806     steps=   66 RMS= 0.63115E-02 Markov E=    -120.568350363463     t=     3933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65259 E=    -120.068469662592     steps=   82 RMS= 0.55698E-02 Markov E=    -120.568484395806     t=     3933.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65260 E=    -120.682585411696     steps=   79 RMS= 0.44294E-02 Markov E=    -120.568484395806     t=     3933.3
guidesymopt> initial guidesym value for identity orientation=    -19.49684838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28836931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28836931     iterations=    15 aa      2.15559       -0.518548        0.631855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69219349     iterations=    12 aa     0.630677        -1.85051         2.03556    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28836931     iterations=    12 aa    -0.651142        0.752861       -0.126276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14707905     iterations=    10 aa    -0.375161         2.21665         1.02593    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28836931     iterations=    16 aa    -0.355263        0.959771       -0.781612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62560999     iterations=     7 aa    -0.546198E-01    0.155475       -0.423559    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.28836931     iterations=     8 aa    -0.577158        0.815303       -0.304039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99211338     iterations=    15 aa     0.873566         2.18922        -1.24218    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.28836931     iterations=    15 aa     0.980793        -1.93482       -0.362382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75407345     iterations=    15 aa    -0.569727         1.29848        0.941570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99211338     iterations=    13 aa     -1.34291         1.57394       -0.476372E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14707905     iterations=     7 aa     -1.26419        0.291334        -1.93319    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.28836931     iterations=    13 aa     0.341993         1.14564        -1.93425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99211338     iterations=    12 aa    -0.237383        -1.19637        -1.61507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58704675     iterations=    11 aa     0.746845        -1.54047        0.493010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14707905     iterations=    12 aa      2.04888        0.626279       -0.687771    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.28836931     iterations=     9 aa      1.06914         3.01134         1.56371    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.28836931     iterations=    14 aa     -1.53324        -2.13705        -1.40801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14707905     iterations=     8 aa    -0.336446         2.21556         1.00795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75407345     iterations=     7 aa     -1.02071        -1.52170       -0.629076    
guidesymopt> BEST orientation guidesym value     -20.28836931     for aa    -0.3552627165        0.9597714502       -0.7816122395     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.6825854     RMS=    0.4429351826E-02
guidesymcheck> mean and sd:         0.5161599407        0.4149195277 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.9711576294        1.9711576294       -3.6559819458
      30        1.9889627885        1.9889627885       -3.0331213331
guidesymcheck> suggest replacing atom       30 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65261 E=     -119.3985084420 steps=   66 RMS= 0.60652E-02                               t=     3933.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65262 E=     -119.4277259221 steps=   74 RMS= 0.71494E-02                               t=     3933.4
guidesymcheck> mean and sd:         0.4933143455        0.3511395136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9806037041        2.0056999556       -3.3671972009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65263 E=    -119.730722751141     steps=  172 RMS= 0.75074E-02 Markov E=    -120.682585411696     t=     3933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65264 E=    -120.682637901533     steps=   60 RMS= 0.62052E-02 Markov E=    -120.682585411696     t=     3933.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65265 E=    -120.800427894768     steps=  110 RMS= 0.76144E-02 Markov E=    -120.682637901533     t=     3933.6
guidesymopt> initial guidesym value for identity orientation=    -19.42764204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26322933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.51922328     iterations=     7 aa      1.06753        -1.91694        0.289458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92447481     iterations=    12 aa     -2.02385        0.844413        0.560111    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63375130     iterations=     8 aa    -0.503526        -1.58470       -0.670726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61926625     iterations=    11 aa     0.425474        0.209516         2.55671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92447481     iterations=    12 aa      1.02904       -0.273704         1.12942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48567659     iterations=     6 aa      1.07617        -1.18054        0.441909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09089801     iterations=     9 aa      2.31714        0.138455       -0.904679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71708145     iterations=     8 aa    -0.142566        -1.15635       -0.250855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98489450     iterations=     8 aa      1.29032       -0.837138        -2.85962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.55356371     iterations=    10 aa      1.20940         1.05774        -2.05018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98489450     iterations=    12 aa    -0.342729E-01     1.03254         1.00388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82595506     iterations=     8 aa    -0.456852E-01    -1.39033         1.41460    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83445206     iterations=    17 aa      1.51722       -0.365599       -0.407947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90841629     iterations=     8 aa     0.558359        -2.18144        -2.00893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54551285     iterations=    10 aa      1.96211        -1.99116        0.644725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.48567659     iterations=     5 aa      1.98888        0.550103         2.00907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92447481     iterations=    12 aa    -0.606518         2.09095       -0.473679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82595506     iterations=     8 aa      1.61646        0.985170       -0.220884    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57842276     iterations=    11 aa      1.40828       -0.386711        -1.21601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92447481     iterations=    12 aa     -2.08450        0.726033        0.627052    
guidesymopt> BEST orientation guidesym value     -20.26322933     for aa    -0.6462600357        0.7404163799       -0.1041411576     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8004279     RMS=    0.7614357961E-02
guidesymcheck> mean and sd:         0.5321659067        0.3958928023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8804156333        1.8804156333       -3.6344556272
guidesymcheck> mean and sd:         0.5207373152        0.4024658561 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.3077701359        2.4107896835       -3.8077498780
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65266 E=    -120.766240853947     steps=   64 RMS= 0.67050E-02 Markov E=    -120.800427894768     t=     3933.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65267 E=    -119.549941209199     steps=   98 RMS= 0.79241E-02 Markov E=    -120.800427894768     t=     3933.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65268 E=    -119.542713915988     steps=   86 RMS= 0.77430E-02 Markov E=    -120.800427894768     t=     3933.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65269 E=    -119.793465057547     steps=  176 RMS= 0.74322E-02 Markov E=    -120.800427894768     t=     3933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65270 E=    -119.326803675383     steps=  110 RMS= 0.51103E-02 Markov E=    -120.800427894768     t=     3933.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65271 E=    -120.800027913020     steps=   69 RMS= 0.74430E-02 Markov E=    -120.800427894768     t=     3934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65272 E=    -120.800497581981     steps=   70 RMS= 0.65377E-02 Markov E=    -120.800027913020     t=     3934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65273 E=    -120.381918490732     steps=   62 RMS= 0.67072E-02 Markov E=    -120.800497581981     t=     3934.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65274 E=    -120.229560951283     steps=   73 RMS= 0.69042E-02 Markov E=    -120.800497581981     t=     3934.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65275 E=    -119.927508475495     steps=  123 RMS= 0.63956E-02 Markov E=    -120.800497581981     t=     3934.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65276 E=    -119.910591273267     steps=   71 RMS= 0.68652E-02 Markov E=    -120.800497581981     t=     3934.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65277 E=    -120.800320083466     steps=   48 RMS= 0.58059E-02 Markov E=    -120.800497581981     t=     3934.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65278 E=    -120.229908110824     steps=  108 RMS= 0.71952E-02 Markov E=    -120.800320083466     t=     3934.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65279 E=    -119.437079674713     steps=  104 RMS= 0.59747E-02 Markov E=    -120.800320083466     t=     3934.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65280 E=    -119.786355498060     steps=   82 RMS= 0.64574E-02 Markov E=    -120.800320083466     t=     3934.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65281 E=    -119.586792000195     steps=  132 RMS= 0.79894E-02 Markov E=    -120.800320083466     t=     3934.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65282 E=    -119.266009983845     steps=  143 RMS= 0.77210E-02 Markov E=    -120.800320083466     t=     3934.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65283 E=    -120.570271101133     steps=  109 RMS= 0.50800E-02 Markov E=    -120.800320083466     t=     3934.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65284 E=    -119.160712861826     steps=  110 RMS= 0.58599E-02 Markov E=    -120.800320083466     t=     3934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65285 E=    -120.800633725368     steps=   59 RMS= 0.56127E-02 Markov E=    -120.800320083466     t=     3934.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65286 E=    -120.800413502457     steps=   45 RMS= 0.67715E-02 Markov E=    -120.800633725368     t=     3934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65287 E=    -120.213882833630     steps=  107 RMS= 0.76588E-02 Markov E=    -120.800413502457     t=     3934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65288 E=    -120.800215300545     steps=   53 RMS= 0.74565E-02 Markov E=    -120.800413502457     t=     3934.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65289 E=    -119.912199434577     steps=  121 RMS= 0.75370E-02 Markov E=    -120.800215300545     t=     3934.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65290 E=    -119.646741155881     steps=  116 RMS= 0.58427E-02 Markov E=    -120.800215300545     t=     3935.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65291 E=    -120.485738045946     steps=   74 RMS= 0.49202E-02 Markov E=    -120.800215300545     t=     3935.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65292 E=    -120.800633390401     steps=   62 RMS= 0.56073E-02 Markov E=    -120.800215300545     t=     3935.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65293 E=    -120.155800204833     steps=  125 RMS= 0.60475E-02 Markov E=    -120.800633390401     t=     3935.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65294 E=    -120.276461635637     steps=   90 RMS= 0.67534E-02 Markov E=    -120.800633390401     t=     3935.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65295 E=    -120.381396621127     steps=   69 RMS= 0.69256E-02 Markov E=    -120.800633390401     t=     3935.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65296 E=    -120.799749802128     steps=   61 RMS= 0.77632E-02 Markov E=    -120.800633390401     t=     3935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65297 E=    -120.800423597542     steps=   44 RMS= 0.65791E-02 Markov E=    -120.799749802128     t=     3935.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65298 E=    -119.978997506054     steps=  113 RMS= 0.76688E-02 Markov E=    -120.800423597542     t=     3935.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65299 E=    -120.427231611627     steps=  114 RMS= 0.63424E-02 Markov E=    -120.800423597542     t=     3935.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65300 E=    -119.185391249623     steps=   83 RMS= 0.69643E-02 Markov E=    -120.800423597542     t=     3935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65301 E=    -120.799951473838     steps=   71 RMS= 0.63861E-02 Markov E=    -120.800423597542     t=     3935.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65302 E=    -119.305637235627     steps=  176 RMS= 0.63759E-02 Markov E=    -120.799951473838     t=     3935.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65303 E=    -119.499745547633     steps=  149 RMS= 0.74182E-02 Markov E=    -120.799951473838     t=     3935.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65304 E=    -120.765316868405     steps=   77 RMS= 0.64815E-02 Markov E=    -120.799951473838     t=     3935.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65305 E=    -119.887973853641     steps=   85 RMS= 0.56585E-02 Markov E=    -120.799951473838     t=     3935.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65306 E=    -120.057883590653     steps=  170 RMS= 0.65394E-02 Markov E=    -120.799951473838     t=     3935.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65307 E=    -118.987111102326     steps=   85 RMS= 0.78249E-02 Markov E=    -120.799951473838     t=     3935.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65308 E=    -118.441807596502     steps=  100 RMS= 0.57469E-02 Markov E=    -120.799951473838     t=     3936.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65309 E=    -119.037439799598     steps=  180 RMS= 0.59296E-02 Markov E=    -120.799951473838     t=     3936.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65310 E=    -119.297219973848     steps=  103 RMS= 0.71243E-02 Markov E=    -120.799951473838     t=     3936.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65311 E=    -119.494707257075     steps=  121 RMS= 0.78630E-02 Markov E=    -120.799951473838     t=     3936.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65312 E=    -119.743773354722     steps=  138 RMS= 0.65466E-02 Markov E=    -120.799951473838     t=     3936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65313 E=    -120.345365519421     steps=   59 RMS= 0.73185E-02 Markov E=    -120.799951473838     t=     3936.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65314 E=    -120.053739799399     steps=   71 RMS= 0.54688E-02 Markov E=    -120.799951473838     t=     3936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65315 E=    -120.454569188709     steps=   64 RMS= 0.76840E-02 Markov E=    -120.799951473838     t=     3936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65316 E=    -120.799900512713     steps=   89 RMS= 0.54952E-02 Markov E=    -120.799951473838     t=     3936.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65317 E=    -119.370099642946     steps=  195 RMS= 0.58527E-02 Markov E=    -120.799900512713     t=     3936.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65318 E=    -120.800599216365     steps=   79 RMS= 0.66834E-02 Markov E=    -120.799900512713     t=     3936.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65319 E=    -120.800702386114     steps=   57 RMS= 0.75181E-02 Markov E=    -120.800599216365     t=     3936.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65320 E=    -120.016475383141     steps=   78 RMS= 0.64571E-02 Markov E=    -120.800702386114     t=     3936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65321 E=    -120.297746886808     steps=  122 RMS= 0.64538E-02 Markov E=    -120.800702386114     t=     3936.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65322 E=    -119.671713526046     steps=   88 RMS= 0.73116E-02 Markov E=    -120.800702386114     t=     3936.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65323 E=    -120.800797427860     steps=   72 RMS= 0.49811E-02 Markov E=    -120.800702386114     t=     3936.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65324 E=    -118.845683881670     steps=  184 RMS= 0.67102E-02 Markov E=    -120.800797427860     t=     3936.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65325 E=    -120.040914844524     steps=  142 RMS= 0.65117E-02 Markov E=    -120.800797427860     t=     3937.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65326 E=    -119.879576944333     steps=  115 RMS= 0.77571E-02 Markov E=    -120.800797427860     t=     3937.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65327 E=    -120.800437776877     steps=   59 RMS= 0.72739E-02 Markov E=    -120.800797427860     t=     3937.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65328 E=    -119.911141637933     steps=   75 RMS= 0.61489E-02 Markov E=    -120.800437776877     t=     3937.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65329 E=    -120.800244742279     steps=   56 RMS= 0.76433E-02 Markov E=    -120.800437776877     t=     3937.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65330 E=    -119.779713479922     steps=  123 RMS= 0.70633E-02 Markov E=    -120.800244742279     t=     3937.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65331 E=    -120.546731904690     steps=  104 RMS= 0.67782E-02 Markov E=    -120.800244742279     t=     3937.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65332 E=    -119.671531562335     steps=  137 RMS= 0.70638E-02 Markov E=    -120.800244742279     t=     3937.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65333 E=    -120.756806611540     steps=   73 RMS= 0.70024E-02 Markov E=    -120.800244742279     t=     3937.4
guidesymopt> initial guidesym value for identity orientation=    -19.77991755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19930090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05892617     iterations=    18 aa     -1.48225        -1.00063        -1.64425    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22447737     iterations=    12 aa    -0.893301        0.321006         1.34757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92692817     iterations=    12 aa     0.948523        0.989900        0.819114    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55693246     iterations=    19 aa    -0.434828        -2.34028        0.579897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48865009     iterations=     8 aa      1.11908       -0.202483        -1.62626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83732458     iterations=     9 aa     -2.02536        0.772294E-01    -2.08888    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02251214     iterations=     9 aa     0.312979        0.940815       -0.121496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89037739     iterations=    14 aa      2.90876       -0.721877       -0.764543E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91747422     iterations=     8 aa     0.467114         1.48603        -2.27823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38986375     iterations=    10 aa     -1.05985         1.90445       -0.145523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25667073     iterations=    17 aa      1.20819         1.20404         2.17042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99845815     iterations=     9 aa    -0.827367       -0.451604        -1.26454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25667073     iterations=     7 aa     0.495439        -1.29934        -1.11704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05892617     iterations=    16 aa      1.09466        -1.18894         1.02993    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13954935     iterations=    18 aa      2.06997        0.574255       -0.471953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25667073     iterations=    14 aa    -0.367689        -1.60918        -2.05158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05892617     iterations=     7 aa     -1.25817        -1.16265        -1.42565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11970416     iterations=    12 aa     0.606603       -0.225911        -2.53805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95435276     iterations=     6 aa      1.02005         1.78371         1.88935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83732458     iterations=    17 aa    -0.743885         1.53811        0.988929    
guidesymopt> BEST orientation guidesym value     -20.55693246     for aa    -0.4348279061        -2.340284156        0.5798970145     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7568066     RMS=    0.7002425299E-02
guidesymcheck> mean and sd:         0.4271369047        0.3165639699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6466537631        1.6466537631       -3.0801479578
guidesymcheck> mean and sd:         0.4500550826        0.3368064911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65334 E=    -120.499957229262     steps=   89 RMS= 0.67481E-02 Markov E=    -120.756806611540     t=     3937.5
guidesymopt> initial guidesym value for identity orientation=    -19.59896342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55906018    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55906018     iterations=    17 aa     -1.83755         2.15706        -1.29007    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99570495     iterations=    13 aa      2.57543        0.294778       -0.760810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26132341     iterations=    21 aa     -1.08026       -0.773105         2.80602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49352639     iterations=    29 aa      1.12700       -0.387352        -1.76793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08794464     iterations=    14 aa    -0.253029        -1.53666        -1.96973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22390671     iterations=    13 aa     -1.03372       -0.489226         2.00802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72558369     iterations=     8 aa     -1.29011        0.252194       -0.252120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96081598     iterations=    19 aa    -0.882505E-01    -1.43704        0.917120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81780295     iterations=    15 aa     0.503466       -0.345608        0.552339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96081598     iterations=     8 aa     0.746955        -1.45889         1.76193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67123017     iterations=    15 aa     -2.95626       -0.451636       -0.140897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08794464     iterations=    12 aa      1.07919         1.39146         2.39942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49352639     iterations=    19 aa     -2.19883       -0.117975       -0.695822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32124941     iterations=    12 aa      2.27989       -0.716061        -1.02708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27026927     iterations=    17 aa     0.960627E-01   -0.408101         1.61395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76784409     iterations=     7 aa     -1.15571       -0.836332        0.559991E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72558369     iterations=    17 aa      1.01154        -1.82295        -1.36422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86386480     iterations=    13 aa    -0.898249         1.62236        0.389934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99570495     iterations=    11 aa      2.63485        0.193526E-01   -0.834294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32124941     iterations=     9 aa     0.176878         2.33174        0.914579    
guidesymopt> BEST orientation guidesym value     -20.55906018     for aa     -1.837551382         2.157064441        -1.290065015     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4999572     RMS=    0.6748068968E-02
guidesymcheck> mean and sd:         0.4671139955        0.3664192666 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9073145951        1.9073145951       -3.3663911321
guidesymcheck> mean and sd:         0.4554684798        0.3425492287 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.8405492294        2.2214979033       -2.6819962520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65335 E=    -119.790305282836     steps=   99 RMS= 0.54674E-02 Markov E=    -120.499957229262     t=     3937.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65336 E=    -120.500019212653     steps=   50 RMS= 0.55260E-02 Markov E=    -120.499957229262     t=     3937.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65337 E=    -120.053496101509     steps=  233 RMS= 0.68785E-02 Markov E=    -120.500019212653     t=     3937.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65338 E=    -119.857924422202     steps=  104 RMS= 0.67576E-02 Markov E=    -120.500019212653     t=     3937.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65339 E=    -119.514828476639     steps=  111 RMS= 0.70434E-02 Markov E=    -120.500019212653     t=     3937.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65340 E=    -120.499357610709     steps=   92 RMS= 0.77721E-02 Markov E=    -120.500019212653     t=     3938.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65341 E=    -119.952001334258     steps=  117 RMS= 0.75285E-02 Markov E=    -120.499357610709     t=     3938.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65342 E=    -120.505718958961     steps=   69 RMS= 0.72511E-02 Markov E=    -120.499357610709     t=     3938.1
guidesymopt> initial guidesym value for identity orientation=    -19.61570303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54284616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90513296     iterations=     8 aa     -1.35838        0.410005E-01     2.74819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82256760     iterations=    12 aa     -2.70485       -0.329836         1.51273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23604933     iterations=     8 aa     -2.07588        -1.79740        -1.26608    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00577879     iterations=     9 aa     0.647300         1.37447       -0.504536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20668459     iterations=    22 aa      1.08895        0.180430         1.99325    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54284616     iterations=    13 aa     0.823818        0.225713       -0.596908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64451695     iterations=     9 aa     -1.79632        -2.56963        0.339956    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89834670     iterations=    10 aa     0.466407        0.145833        -1.32701    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54284616     iterations=    20 aa     0.815468        -2.55433         1.15299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23604933     iterations=     8 aa      2.45492       -0.184585        0.913486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06460409     iterations=    15 aa    -0.493794         1.74307        -1.54970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06460409     iterations=    13 aa     -1.07183         1.24637       -0.913510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06460409     iterations=     9 aa      1.05140        -1.27952       -0.945379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06460409     iterations=    25 aa     -1.56291        0.179820        0.249489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13710233     iterations=     9 aa     0.624685        -2.07072       -0.117747    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54284616     iterations=    12 aa    -0.948154        -2.17586        0.576698    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54284616     iterations=    25 aa     0.880542       -0.572057        -2.15516    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54284616     iterations=    13 aa     0.166537        0.918756         1.50806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94168424     iterations=     6 aa     0.618191       -0.403030        0.974409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06460409     iterations=    14 aa     -1.33526        -2.17154        -2.44404    
guidesymopt> BEST orientation guidesym value     -20.54284616     for aa     0.4624883661        0.7306470391        0.7914721955     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5057190     RMS=    0.7251084632E-02
guidesymcheck> mean and sd:         0.4487044381        0.3475810389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.8903261892        1.8903261892       -2.7645403027
guidesymcheck> mean and sd:         0.4497044671        0.3583214986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.0260195359        2.7685610871       -3.3899405385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65343 E=    -120.459053629266     steps=  103 RMS= 0.65335E-02 Markov E=    -120.505718958961     t=     3938.2
guidesymopt> initial guidesym value for identity orientation=    -19.62534688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57186406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22603995     iterations=    17 aa      1.39255         2.61441        0.238997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50669890     iterations=    22 aa      1.30386        -2.51060        -1.63273    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62803307     iterations=    16 aa     -1.58112         2.63714        -1.32420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50669890     iterations=    13 aa     0.445400         2.18089        0.897567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94838642     iterations=    14 aa      1.37393        -1.19439         1.28132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94838642     iterations=    11 aa     -1.95434        0.343437         2.11245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99280849     iterations=    10 aa     -1.33990       -0.598945        -2.54159    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.62803307     iterations=    12 aa     0.516182        0.661826        0.211507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96336418     iterations=    12 aa     -1.29427         2.14338       -0.315937    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53640300     iterations=    14 aa      2.10217       -0.661550        0.694253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05600391     iterations=    10 aa     0.493237E-01    -1.00932        -1.51000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53640300     iterations=    17 aa    -0.582269        -2.24765        -1.03503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98518045     iterations=    12 aa     -1.54395         1.56562        0.701880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94838642     iterations=    30 aa    -0.609704         1.40469        0.669868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81424097     iterations=     8 aa     -1.22319        0.267365        -2.60716    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57186406     iterations=    11 aa     -2.34351       -0.216496       -0.542720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57186406     iterations=     8 aa     -1.29279        -1.92408        0.363155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94838642     iterations=    12 aa     0.195639         1.48475       -0.198777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43100184     iterations=    12 aa      2.14443       -0.589486        0.474919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94838642     iterations=    11 aa      1.81927        0.520622        -1.95943    
guidesymopt> BEST orientation guidesym value     -20.62803307     for aa     0.5161821852        0.6618260681        0.2115068091     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4590536     RMS=    0.6533500133E-02
guidesymcheck> mean and sd:         0.4352849855        0.2760514344 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4115437273        0.2597634556 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.2158653833        1.7658890341       -3.0757926596
      52        1.3802875452        2.0111132718       -3.6153050484
guidesymcheck> suggest replacing atom       52 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65344 E=     -119.5482263575 steps=   84 RMS= 0.74182E-02                               t=     3938.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65345 E=     -120.1000977617 steps=   66 RMS= 0.66031E-02                               t=     3938.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65346 E=    -120.007063632636     steps=   84 RMS= 0.59198E-02 Markov E=    -120.459053629266     t=     3938.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65347 E=    -119.839493001745     steps=  121 RMS= 0.68677E-02 Markov E=    -120.459053629266     t=     3938.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65348 E=    -119.871784188307     steps=  108 RMS= 0.44005E-02 Markov E=    -120.459053629266     t=     3938.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65349 E=    -120.529040973102     steps=   62 RMS= 0.67165E-02 Markov E=    -120.459053629266     t=     3938.5
guidesymopt> initial guidesym value for identity orientation=    -19.56306757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34684117    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49183159     iterations=     7 aa    -0.611151       -0.761769        0.280487    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65885295     iterations=    17 aa     0.725045        0.490757       -0.337593    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78862023     iterations=     9 aa      1.93140        0.815545        -1.88867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99582394     iterations=    11 aa    -0.444417        -1.04992        -1.26837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09169437     iterations=     8 aa      1.49152       -0.110722        0.210112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90001525     iterations=    24 aa     0.872824         2.80972       -0.841879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75754279     iterations=     8 aa     -1.60276        0.489907         2.41063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49183159     iterations=    12 aa     0.986946E-01    -1.10836         1.67041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34684117     iterations=    17 aa     0.605903        -2.05667       -0.459067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90816256     iterations=     8 aa     0.471192       -0.589147         2.05147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34684117     iterations=    13 aa      1.01916        -1.85481       -0.204439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34684117     iterations=    10 aa    -0.686023        0.771461        0.969060E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49183159     iterations=    12 aa      1.37236         1.68514        0.166311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02780833     iterations=     9 aa     -1.93430        0.893805E-01   -0.424962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26963004     iterations=     7 aa     -2.34897        0.386698        0.842601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91366121     iterations=     8 aa     -1.45338       -0.241882       -0.851936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34684117     iterations=    12 aa     -1.42660        -2.06485        -1.36302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49183159     iterations=    12 aa    -0.969121         2.33269         1.25587    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99582394     iterations=     6 aa      1.40934         1.82700        -1.10279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49183159     iterations=    18 aa    -0.473924       -0.868869        0.605054    
guidesymopt> BEST orientation guidesym value     -20.65885295     for aa     0.7250450490        0.4907570309       -0.3375929637     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5290410     RMS=    0.6716464581E-02
guidesymcheck> mean and sd:         0.4279041949        0.3013626148 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6390725628        1.6390725628       -3.1172626754
guidesymcheck> mean and sd:         0.4106398780        0.2647630325 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.2305261975        2.8695987603       -3.1172626754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65350 E=    -119.880403558438     steps=   76 RMS= 0.74413E-02 Markov E=    -120.529040973102     t=     3938.6
guidesymopt> initial guidesym value for identity orientation=    -19.28947970    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14291359    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41846069     iterations=    11 aa      1.10682       -0.571518        -2.43840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54058642     iterations=     9 aa      1.59017         1.67884        -1.01441    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41846069     iterations=     7 aa    -0.479822        -2.22035        0.531835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81079298     iterations=    12 aa    -0.498295        0.341494E-01    -2.35592    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41846069     iterations=    11 aa    -0.445073        -2.23125        0.548548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56356878     iterations=    10 aa     -1.86922       -0.575804        -1.57714    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71530320     iterations=    15 aa      1.24909         1.35642         1.40025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71530320     iterations=    15 aa    -0.587350         1.70240        -1.72961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71530320     iterations=    12 aa     -1.50467       -0.227480        0.428219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14291359     iterations=    15 aa     0.266467E-01    -1.05917         1.52995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66175875     iterations=    17 aa     0.453299       -0.964850        -1.48572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17012393     iterations=    21 aa    -0.660855       -0.735553        0.340894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31146554     iterations=     7 aa      1.39190        -1.64699       -0.227431    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41846069     iterations=    17 aa     0.206680        -2.35109        0.834791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17012393     iterations=    10 aa      2.28163       -0.449787       -0.934005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87368454     iterations=     8 aa    -0.865243E-01    0.322467        -2.89752    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71530320     iterations=    11 aa     0.839967         1.84777         1.81313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71530320     iterations=     7 aa    -0.721768        -1.77800         1.97265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17012393     iterations=    16 aa      2.27810       -0.543755       -0.972830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57716300     iterations=    10 aa    -0.292428        -1.46200       -0.865001E-02
guidesymopt> BEST orientation guidesym value     -20.41846069     for aa     0.2066804745        -2.351088296        0.8347911906     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8804036     RMS=    0.7441301657E-02
guidesymcheck> mean and sd:         0.4112754342        0.2930810812 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5925984106        1.5925984106       -3.2925659978
guidesymcheck> mean and sd:         0.4440207905        0.3339096041 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6155640117        3.2081624223       -3.2925659978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65351 E=    -119.582198406666     steps=   77 RMS= 0.66444E-02 Markov E=    -119.880403558438     t=     3938.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65352 E=    -120.612936643415     steps=  158 RMS= 0.72658E-02 Markov E=    -119.880403558438     t=     3938.8
guidesymopt> initial guidesym value for identity orientation=    -19.34886536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20729715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75498236     iterations=    12 aa     0.782254E-01     1.02039        -1.47373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.45116155     iterations=    12 aa     -1.54854       -0.776245        0.769797E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20729715     iterations=    19 aa     -1.04334        0.256766        -1.49922    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20729715     iterations=    19 aa      2.18063        0.379967       -0.458765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76188543     iterations=    10 aa    -0.997659        0.343639         1.04868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00117628     iterations=    12 aa    -0.309670        -1.02970        0.776629    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16258928     iterations=    12 aa     0.379021        0.850188        0.385569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16258928     iterations=    17 aa    -0.768906        -2.09758        0.303247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86454597     iterations=    11 aa    -0.804173E-01    -1.59299       -0.206664E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62056194     iterations=     7 aa      1.70844         2.09406       -0.906149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61881518     iterations=    14 aa    -0.280060       -0.453940E-01   -0.559358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66108806     iterations=    10 aa      1.23622         1.42622         1.46696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86454597     iterations=     8 aa     0.635835         1.44145       -0.578142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55818870     iterations=     5 aa    -0.516935         1.10173        0.903975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73376786     iterations=    11 aa     -2.12655       -0.862072        -1.80438    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86454597     iterations=    17 aa      1.76104       -0.809488         1.75561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16258928     iterations=    17 aa      1.03140        0.101967        -1.55577    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49793362     iterations=     9 aa     -2.98179        0.369972        0.172816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66108806     iterations=    10 aa     -1.49083        0.843060E-01    0.139776    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.20729715     iterations=    15 aa    -0.809697       -0.526067       -0.526049E-02
guidesymopt> BEST orientation guidesym value     -20.20729715     for aa     -1.043343950        0.2567659026        -1.499220510     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6129366     RMS=    0.7265786141E-02
guidesymcheck> mean and sd:         0.4964568245        0.4125865086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9784011997        1.9784011997       -2.8834069295
guidesymcheck> mean and sd:         0.4834534754        0.3560981744 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65353 E=    -120.736808865965     steps=   92 RMS= 0.55034E-02 Markov E=    -120.612936643415     t=     3938.8
guidesymopt> initial guidesym value for identity orientation=    -19.23872721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14400990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.43506585     iterations=     6 aa      1.22166        0.524048        0.833322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03985332     iterations=    16 aa      2.12722        0.832714       -0.486243    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.14400990     iterations=    12 aa    -0.921104        0.767152        -2.34094    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16056127     iterations=     9 aa     -2.50092        0.527566        -1.09424    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74656029     iterations=    12 aa     0.325746         2.92433        0.321662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82217671     iterations=    10 aa    -0.851902         2.00068       -0.301621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68935431     iterations=    12 aa    -0.833324        -2.04244       -0.132332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87266740     iterations=    10 aa     -1.83469         1.37825       -0.323787E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75440044     iterations=    13 aa      2.37174         1.04583         1.25797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68935431     iterations=     5 aa     -2.35451       -0.668489        -1.06132    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03985332     iterations=     8 aa     0.499893        -1.02688         2.19136    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.16056127     iterations=    11 aa     0.439766        0.766835        0.227296    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59226917     iterations=    16 aa    -0.566561       -0.492539         1.91006    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.74823646     iterations=     7 aa      1.35592       -0.998616       -0.749470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74823646     iterations=     9 aa     -1.51663       -0.143405        0.379874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73915506     iterations=    12 aa     0.596505        -1.21365         1.63985    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.16056127     iterations=    25 aa      2.32589        -1.66130         1.34864    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14400990     iterations=    18 aa     -2.57183         1.80947         1.44201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62847461     iterations=    10 aa     0.736799        -1.49012        -2.16735    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.45804347     iterations=     7 aa      1.54910         1.72733         1.87695    
guidesymopt> BEST orientation guidesym value     -20.16056127     for aa     0.4397656407        0.7668346538        0.2272963692     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7368089     RMS=    0.5503394301E-02
guidesymcheck> mean and sd:         0.5053779591        0.3951226271 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.7103921508        1.7103921508       -3.6833247698
guidesymcheck> mean and sd:         0.4611496735        0.3218682262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65354 E=    -120.153446754659     steps=   68 RMS= 0.77303E-02 Markov E=    -120.736808865965     t=     3938.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65355 E=    -118.858907443723     steps=  125 RMS= 0.68738E-02 Markov E=    -120.736808865965     t=     3939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65356 E=    -120.645039386003     steps=  103 RMS= 0.67720E-02 Markov E=    -120.736808865965     t=     3939.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65357 E=    -121.148442716951     steps=   62 RMS= 0.46599E-02 Markov E=    -120.736808865965     t=     3939.1
guidesymopt> initial guidesym value for identity orientation=    -19.42529287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17767901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59569594     iterations=     9 aa    -0.245626         1.94923       -0.233624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06719769     iterations=    22 aa     -2.39678       -0.425821         1.09252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00117771     iterations=    14 aa    -0.263134       -0.926786        0.763221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00117771     iterations=    12 aa     0.674935E-01    -1.02478         1.38973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63160104     iterations=    14 aa     0.190197        -2.05180        -1.88884    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06719769     iterations=    10 aa     0.490030         2.32526       -0.981684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10348877     iterations=    18 aa      2.05493        0.686207       -0.278659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62676038     iterations=    10 aa     -1.52247       -0.380124         2.31150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68045199     iterations=     9 aa      1.33703         1.30677       -0.623667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59569594     iterations=     8 aa      1.47426       -0.107379         2.04428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82045562     iterations=     8 aa     -1.45156        -1.02015        -1.36894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68045199     iterations=    10 aa      2.25414       -0.212505        -1.69538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56253511     iterations=     8 aa     0.756588E-02   -0.171833        -1.13847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63160104     iterations=     6 aa      1.56707        0.639646        0.835447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00117771     iterations=    13 aa      1.04727       -0.921216         2.75155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.43184989     iterations=    13 aa     0.759912         1.27594        0.921360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06719769     iterations=     8 aa    -0.200246         2.26012       -0.686516    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.17767901     iterations=    15 aa    -0.918135E-01    -2.34284        0.655202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76143029     iterations=    11 aa     0.460113        -2.20848       -0.637782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.43184989     iterations=    15 aa      1.41824       -0.822427        -1.60308    
guidesymopt> BEST orientation guidesym value     -20.17767901     for aa     -2.365672299         1.364789393        -1.281540113     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1484427     RMS=    0.4659947808E-02
guidesymcheck> mean and sd:         0.4488922688        0.2989577802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4319576515        1.4319576515       -3.4393792837
guidesymcheck> mean and sd:         0.4961969554        0.3646026517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6611557937        2.2242624918       -3.2513823541
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65358 E=    -120.208638607064     steps=   99 RMS= 0.67546E-02 Markov E=    -121.148442716951     t=     3939.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65359 E=    -120.953372295349     steps=  152 RMS= 0.71191E-02 Markov E=    -121.148442716951     t=     3939.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65360 E=    -120.840629780412     steps=   71 RMS= 0.73198E-02 Markov E=    -121.148442716951     t=     3939.3
guidesymopt> initial guidesym value for identity orientation=    -19.45203271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82649271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38664196     iterations=    17 aa     0.511053        0.737936        0.114033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.30933333     iterations=    14 aa      1.30774       -0.967874         1.01306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70114257     iterations=     9 aa      1.78647       -0.771385         1.81642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62719825     iterations=    11 aa     -2.91498        0.376834        0.146566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52180013     iterations=    10 aa      2.50450        -1.32612        0.191351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62719825     iterations=     8 aa     0.218462       -0.588740E-01    0.654599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63202817     iterations=    14 aa     0.253127         1.06449        -2.95990    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38664196     iterations=    10 aa     0.820722        0.423286       -0.795961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49781160     iterations=     8 aa     -2.68209       -0.624416        -1.34267    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79073867     iterations=    10 aa     -1.08495       -0.380449         2.09919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93209566     iterations=    28 aa    -0.369690        -1.15058        -2.18909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01827244     iterations=    10 aa      1.02097        -1.02398         2.51158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69290501     iterations=     9 aa    -0.767072         1.77566        0.996453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82649271     iterations=    14 aa     0.860173        -1.98901       -0.578241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85543526     iterations=    17 aa     0.860445         2.35846        0.641352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66705452     iterations=     8 aa      1.25819       -0.186652        -1.33984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56966488     iterations=    11 aa     0.768257         2.06912        -1.59084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53729363     iterations=    10 aa      1.29443        0.931858        -2.19270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93209566     iterations=    11 aa     -2.02306        -1.69749         1.33622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65039908     iterations=    10 aa     0.791491E-02     2.11072         2.00748    
guidesymopt> BEST orientation guidesym value     -20.38664196     for aa     0.5110525012        0.7379356682        0.1140328278     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8406298     RMS=    0.7319831973E-02
guidesymcheck> mean and sd:         0.4539548960        0.3406162365 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4339555562        0.3283604494 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.4304534909        2.6454302770       -3.6228595758
      51        1.4815712877        2.2350144235       -2.9233762901
guidesymcheck> suggest replacing atom       51 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65361 E=     -120.7100026736 steps=   76 RMS= 0.60818E-02                               t=     3939.4
guidesymcheck> suggest replacing atom       52 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65362 E=     -119.7773287078 steps=   59 RMS= 0.70505E-02                               t=     3939.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65363 E=    -120.463354378971     steps=  129 RMS= 0.73868E-02 Markov E=    -120.840629780412     t=     3939.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65364 E=    -120.478054243796     steps=   83 RMS= 0.62386E-02 Markov E=    -120.840629780412     t=     3939.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65365 E=    -119.377001695022     steps=   77 RMS= 0.56497E-02 Markov E=    -120.840629780412     t=     3939.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65366 E=    -120.389779005125     steps=  110 RMS= 0.60043E-02 Markov E=    -120.840629780412     t=     3939.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65367 E=    -120.501641310651     steps=   66 RMS= 0.68516E-02 Markov E=    -120.840629780412     t=     3939.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65368 E=    -120.928013960959     steps=   86 RMS= 0.78125E-02 Markov E=    -120.840629780412     t=     3939.7
guidesymopt> initial guidesym value for identity orientation=    -19.46217932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27977407    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71446720     iterations=     7 aa      1.49376       -0.909063         2.17547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90629837     iterations=     9 aa     0.425379         1.01821        -2.09466    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90629837     iterations=    12 aa     0.670364        0.995513        -2.43950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73227420     iterations=     8 aa    -0.227655        -1.56941       -0.122221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73227420     iterations=     9 aa     -2.25167        0.202405        -2.22932    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90629837     iterations=     9 aa    -0.994118        0.799090E-02     1.51825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90451816     iterations=     9 aa     -2.23885       -0.479611         1.18380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79999778     iterations=    10 aa    -0.144277        0.301087        -2.72814    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03725589     iterations=    10 aa     -2.53163         1.49713         1.49995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93109468     iterations=    11 aa     0.867195       -0.203516        0.130194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03725589     iterations=    14 aa    -0.945010       -0.324309       -0.977845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59465270     iterations=    14 aa     -1.41533         1.43484        0.680709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59884382     iterations=     7 aa    -0.945936        -1.33207         1.23247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67688730     iterations=     8 aa    -0.617778       -0.533938         1.74975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.59884382     iterations=    17 aa    -0.392510        -1.78640         1.81573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03725589     iterations=     8 aa      1.93563         1.07556       -0.398509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90629837     iterations=    23 aa    -0.368626        -2.40310       -0.908027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.55639365     iterations=     9 aa      1.34786         1.27772         1.46766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59884382     iterations=    15 aa      1.56957       -0.709499       -0.904190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73227420     iterations=    12 aa    -0.155053         1.55521        0.260586    
guidesymopt> BEST orientation guidesym value     -20.27977407     for aa     0.8227093418        -2.351088507         1.024216394     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9280140     RMS=    0.7812508225E-02
guidesymcheck> mean and sd:         0.4387082547        0.3110223794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4600195881        1.4600195881       -3.4298606233
guidesymcheck> mean and sd:         0.4672225339        0.3481706326 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65369 E=    -119.954742319864     steps=   94 RMS= 0.57679E-02 Markov E=    -120.928013960959     t=     3939.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65370 E=    -120.536466934419     steps=   78 RMS= 0.59828E-02 Markov E=    -120.928013960959     t=     3939.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65371 E=    -119.741919473123     steps=   74 RMS= 0.79734E-02 Markov E=    -120.928013960959     t=     3939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65372 E=    -120.542376789009     steps=   68 RMS= 0.79468E-02 Markov E=    -120.928013960959     t=     3939.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65373 E=    -119.800963552067     steps=   84 RMS= 0.63953E-02 Markov E=    -120.928013960959     t=     3940.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65374 E=    -120.716857964253     steps=  152 RMS= 0.65105E-02 Markov E=    -120.928013960959     t=     3940.1
guidesymopt> initial guidesym value for identity orientation=    -19.34078132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10212893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11894668     iterations=    15 aa      1.74149         1.33368       -0.314009    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66623003     iterations=    10 aa     -1.80747        0.534847        0.350865    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43689941     iterations=     8 aa    -0.147366        0.979394         1.60444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76208460     iterations=     6 aa      2.07400        0.559162        -1.22734    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.43689941     iterations=    14 aa     0.856598E-01    0.930227         1.16108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11894668     iterations=    11 aa     0.220721E-01     2.26722        0.700780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11894668     iterations=    10 aa     0.485669         2.16229        0.473135    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.43689941     iterations=     8 aa     -1.92117        -1.23080       -0.302246    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.43689941     iterations=    10 aa    -0.330877        -2.31306        0.594808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53218781     iterations=     7 aa     -2.06426        0.681503        -2.05228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91674346     iterations=    11 aa     0.928626       -0.512563        0.509799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11894668     iterations=    12 aa     -1.08766       -0.636597E-01    -1.59150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11894668     iterations=     8 aa    -0.356671       -0.908661        0.490578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63758329     iterations=    12 aa     0.541854        -1.47652        0.506499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91674346     iterations=    19 aa      1.12029       -0.117298         1.22804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55982064     iterations=    11 aa     -1.10424        -1.16286        0.920417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01726463     iterations=    18 aa     -1.52771        -2.46563         1.43315    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.43689941     iterations=    15 aa     -1.10178        -1.98834        0.221502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01726463     iterations=    12 aa      1.01846        0.218866         1.60499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01726463     iterations=    13 aa    -0.875479         2.10456       -0.559205    
guidesymopt> BEST orientation guidesym value     -20.43689941     for aa     -1.101783719        -1.988340167        0.2215015865     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7168580     RMS=    0.6510461787E-02
guidesymcheck> mean and sd:         0.4194697516        0.3454142035 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.2888531044        2.2888531044       -3.2696375269
guidesymcheck> mean and sd:         0.4367764975        0.3372134527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5343296940        2.3784117053       -3.5272458927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65375 E=    -120.186933793405     steps=  106 RMS= 0.65560E-02 Markov E=    -120.716857964253     t=     3940.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65376 E=    -120.514143376303     steps=  112 RMS= 0.75202E-02 Markov E=    -120.716857964253     t=     3940.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65377 E=    -120.992547598942     steps=   69 RMS= 0.69813E-02 Markov E=    -120.716857964253     t=     3940.3
guidesymopt> initial guidesym value for identity orientation=    -19.30505101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90626665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.52260002     iterations=     8 aa      1.60153        -2.27493        -1.12524    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.43127036     iterations=    11 aa      1.20102        -1.91660        0.405524    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.01521747     iterations=    18 aa    -0.245701       -0.976157        0.747923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90626665     iterations=    21 aa      2.00823       -0.868405        0.160419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98797048     iterations=    20 aa     0.446750       -0.869322       -0.729855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.50377098     iterations=    14 aa     -1.12735         1.61655        0.403548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78758733     iterations=     8 aa     0.884224       -0.219872        0.182191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90626665     iterations=     8 aa     -1.68826        -2.30518        -1.47917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77016829     iterations=     9 aa    -0.144611        0.304749        -3.01472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.43692954     iterations=    16 aa      1.10734         1.64652         1.60297    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60579119     iterations=     9 aa     0.593935        0.654593       -0.521121E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71824749     iterations=    15 aa    -0.129683         1.60156        0.123638    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60579119     iterations=    11 aa     -1.58688        -1.60762       -0.746905E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55292810     iterations=    14 aa     0.264064         2.16960        -1.50976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01521747     iterations=    20 aa      2.40444       -0.392875        -1.14611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98211863     iterations=    16 aa     -2.17754        -1.40091         1.36569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90626665     iterations=    23 aa      1.22081        -1.86318       -0.493876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90626665     iterations=     9 aa      1.06102        -1.98090       -0.589384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01521747     iterations=    10 aa     -1.71440         1.97630         1.36845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77016829     iterations=    11 aa     -1.22069        -3.05049       -0.263707    
guidesymopt> BEST orientation guidesym value     -20.60579119     for aa     0.5939353130        0.6545929887       -0.5211213218E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9925476     RMS=    0.6981340404E-02
guidesymcheck> mean and sd:         0.4249992804        0.4051137785 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6752694736        1.6752694736       -3.9039470259
      33        2.2465588100        2.2465588100       -2.7293151493
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65378 E=     -120.9763100957 steps=   55 RMS= 0.45554E-02                               t=     3940.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65379 E=     -119.9491837577 steps=   43 RMS= 0.66540E-02                               t=     3940.3
guidesymcheck> mean and sd:         0.4144819970        0.4070718523 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        2.1174524823        2.7919941958       -3.3036689945
      33        2.3354454740        4.5820042840       -2.6220574401
guidesymcheck> suggest replacing atom       33 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65380 E=     -120.1117031847 steps=   51 RMS= 0.74130E-02                               t=     3940.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65381 E=     -119.9531997447 steps=   58 RMS= 0.74335E-02                               t=     3940.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65382 E=    -119.254809505031     steps=  121 RMS= 0.59207E-02 Markov E=    -120.992547598942     t=     3940.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65383 E=    -119.861686542701     steps=  136 RMS= 0.73312E-02 Markov E=    -120.992547598942     t=     3940.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65384 E=    -120.992436061264     steps=   83 RMS= 0.75933E-02 Markov E=    -120.992547598942     t=     3940.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65385 E=    -121.178940388193     steps=   83 RMS= 0.73940E-02 Markov E=    -120.992436061264     t=     3940.7
guidesymopt> initial guidesym value for identity orientation=    -19.31470013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96298924    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.96861114     iterations=    16 aa     0.915005         1.87336        0.125128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67963459     iterations=     7 aa     0.719026        0.836970         2.10506    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.19499969     iterations=    14 aa    -0.703946         2.10233       -0.563624    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77128687     iterations=    14 aa      1.00399       -0.275561        -2.03419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.41414734     iterations=    11 aa     -1.33789       -0.467718         2.50238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47711968     iterations=    10 aa      1.34386        0.669043        -1.75928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.45587056     iterations=     7 aa     0.113453       -0.913394E-01   -0.134809E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19499969     iterations=    15 aa     -2.14129        -1.49215         1.36256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19499969     iterations=    20 aa    -0.394787         2.22123       -0.722688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96298924     iterations=    12 aa      1.70390        -1.41979       -0.101208    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55625335     iterations=    13 aa    -0.569733         1.89486        -1.99467    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67963459     iterations=     7 aa     0.465610       -0.868794        -1.47491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19499969     iterations=    13 aa      1.11618        0.527272         2.14889    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96861114     iterations=    13 aa     -1.31964        0.303342        -2.18766    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77128687     iterations=     9 aa    -0.937101        0.886678         2.83239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96298924     iterations=    11 aa      2.25305       -0.267982        0.527468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54075206     iterations=     9 aa      2.81093        0.706423       -0.606498E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66341945     iterations=    13 aa    -0.870807         1.43542        0.861399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64965767     iterations=     9 aa     -1.99258        0.589106       -0.961511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96298924     iterations=     7 aa      2.12038       -0.703197        0.311096    
guidesymopt> BEST orientation guidesym value     -20.77128687     for aa      1.003987409       -0.2755605663        -2.034189997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1789404     RMS=    0.7393966938E-02
guidesymcheck> mean and sd:         0.3677815377        0.2795959984 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3581525680        0.2844348687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5412542463        1.8523485201       -3.3756434887
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65386 E=    -120.475739457109     steps=   80 RMS= 0.79471E-02 Markov E=    -121.178940388193     t=     3940.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65387 E=    -121.179666819278     steps=   64 RMS= 0.55288E-02 Markov E=    -121.178940388193     t=     3940.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65388 E=    -120.243008558158     steps=  135 RMS= 0.63405E-02 Markov E=    -121.179666819278     t=     3940.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65389 E=    -118.928972793431     steps=   84 RMS= 0.77901E-02 Markov E=    -121.179666819278     t=     3940.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65390 E=    -120.266516388037     steps=  146 RMS= 0.73826E-02 Markov E=    -121.179666819278     t=     3941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65391 E=    -120.259463717940     steps=   63 RMS= 0.71801E-02 Markov E=    -121.179666819278     t=     3941.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65392 E=    -121.180860631630     steps=  104 RMS= 0.64300E-02 Markov E=    -121.179666819278     t=     3941.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65393 E=    -121.230964804734     steps=   70 RMS= 0.78731E-02 Markov E=    -121.180860631630     t=     3941.1
guidesymopt> initial guidesym value for identity orientation=    -19.62353297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.66710394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78286236     iterations=    23 aa      2.08750        -1.94410         1.37241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10553145     iterations=     7 aa    -0.968699       -0.764580         2.16040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66710394     iterations=    10 aa      2.68747         1.55617        0.626877E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66710394     iterations=     5 aa     0.850493        -2.99187       -0.688780E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69550276     iterations=    13 aa      1.86722        -2.70123        0.694107E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78286236     iterations=    11 aa     -2.06517       -0.950879       -0.387353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10553145     iterations=    17 aa     -1.40793        -2.39106        -1.47654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69550276     iterations=     9 aa     0.158863       -0.883558E-02     1.24420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.57947704     iterations=     9 aa     0.874272         1.46128         1.82711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09020930     iterations=    12 aa      2.09338       -0.508868        0.135873    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78286236     iterations=    23 aa    -0.491830        -2.26268        0.595214    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78286236     iterations=     7 aa     -1.67726         2.48347        -1.41379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17850546     iterations=    19 aa    -0.223368        -1.11349        0.839501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.67456496     iterations=     8 aa     -1.71816         1.03367        -1.56201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84710485     iterations=    18 aa     0.928684        0.645033         1.75386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10553145     iterations=    11 aa      2.24259        0.196539        0.693976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57947704     iterations=     5 aa    -0.593114        -2.17553         1.88925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17850546     iterations=    21 aa     -1.06192         2.10594         1.30737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09020930     iterations=    21 aa    -0.365051         1.05979        -1.60439    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78286236     iterations=    12 aa     0.716710        0.544473       -0.267736    
guidesymopt> BEST orientation guidesym value     -20.78286236     for aa     -1.677255896         2.483470476        -1.413792271     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2309648     RMS=    0.7873137630E-02
guidesymcheck> mean and sd:         0.3917161464        0.3320287051 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4058362159        1.4058362159       -3.5564297731
guidesymcheck> mean and sd:         0.3754237236        0.3056115126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4058362159        2.5904117445       -3.6095082423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65394 E=    -120.284731097681     steps=  124 RMS= 0.60947E-02 Markov E=    -121.230964804734     t=     3941.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65395 E=    -120.311946717603     steps=   80 RMS= 0.65688E-02 Markov E=    -121.230964804734     t=     3941.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65396 E=    -120.663399423224     steps=   82 RMS= 0.36617E-02 Markov E=    -121.230964804734     t=     3941.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65397 E=    -121.145981810457     steps=  102 RMS= 0.53919E-02 Markov E=    -121.230964804734     t=     3941.4
guidesymopt> initial guidesym value for identity orientation=    -19.65673898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04644196    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77797658     iterations=     8 aa     -2.40527        0.134084       -0.877455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67195031     iterations=    12 aa     0.604855        -2.24784        -1.71595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89224609     iterations=     9 aa      2.61889        0.275873        0.925471    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57640110     iterations=    16 aa     0.107130         1.24456        -1.05748    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83422146     iterations=    16 aa     -1.90122        -1.52583         1.02840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12762726     iterations=    11 aa      1.92329       -0.882279       -0.171883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04644196     iterations=    12 aa      2.06238        0.518747       -0.795802    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77797658     iterations=    10 aa     0.284839        0.884756        0.854154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80066409     iterations=     8 aa     0.158365        0.101654         2.90132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80892919     iterations=    12 aa    -0.215219         2.46227        -1.37011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75749150     iterations=     9 aa     -2.05385        0.309129         1.69279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67050377     iterations=     8 aa     -2.09978       -0.681879        -1.55488    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77797658     iterations=    10 aa     0.214089        0.917093         1.00607    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82461575     iterations=    17 aa      1.02665         2.18727        0.255305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68609168     iterations=     8 aa    -0.630079E-01   -0.165003E-01    0.918003E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12762726     iterations=    12 aa      2.10777        0.554371        0.637885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82461575     iterations=     9 aa      1.65614         1.73829       -0.437438E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68899159     iterations=     7 aa     0.940025         1.62821         1.37553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68899159     iterations=    17 aa     -1.08881        -1.14230         1.12817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67050377     iterations=     9 aa    -0.538675        -1.78022       -0.329227    
guidesymopt> BEST orientation guidesym value     -20.77797658     for aa     -2.405268269        0.1340839461       -0.8774553982     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1459818     RMS=    0.5391871165E-02
guidesymcheck> mean and sd:         0.3777971965        0.3092611674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.3700871090        1.3700871090       -3.4833378195
guidesymcheck> mean and sd:         0.3804093297        0.3003221844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4569915568        2.7254158634       -3.3838218199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65398 E=    -119.444835756346     steps=   77 RMS= 0.52830E-02 Markov E=    -121.145981810457     t=     3941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65399 E=    -120.640153522446     steps=   67 RMS= 0.57868E-02 Markov E=    -121.145981810457     t=     3941.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65400 E=    -120.913538160670     steps=   87 RMS= 0.64272E-02 Markov E=    -121.145981810457     t=     3941.6
guidesymopt> initial guidesym value for identity orientation=    -19.54477914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.68044000    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64908607     iterations=     9 aa    -0.743405        0.940956         2.57886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.40476851     iterations=    11 aa     0.640007       -0.869678        0.750420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.50454886     iterations=    17 aa      1.57937       -0.656921       -0.736657    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95082284     iterations=    10 aa      1.06935         1.21449        -2.74294    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03129020     iterations=     9 aa     -1.93080        0.907647        0.225379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71271315     iterations=     9 aa     0.153114        0.410654E-02     1.27207    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64908607     iterations=    11 aa     -2.41773       -0.105935       -0.787649    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64908607     iterations=    14 aa    -0.538609        0.972336         2.29475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82217063     iterations=     9 aa     -1.26368        -2.36797         1.38906    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64908607     iterations=    15 aa     0.802418        0.367851       -0.753901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.32419428     iterations=    11 aa     -1.00633         1.29385       -0.156718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08479282     iterations=    27 aa     0.776128         2.72161         1.53907    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78168638     iterations=    12 aa     -1.72485         1.22946        -1.38556    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51279289     iterations=     8 aa     0.229318         2.78282        0.539852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78168638     iterations=    21 aa     0.346862E-01    -2.18196         1.50834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.51279289     iterations=    11 aa     0.275807       -0.623612         2.72788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11324277     iterations=    22 aa      2.39489        0.680540E-01    0.685842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15298291     iterations=    23 aa    -0.603630       -0.897649        0.698219E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07647361     iterations=    12 aa     0.640509        -2.45388       -0.851056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03129020     iterations=    13 aa    -0.301999E-01    -1.17815        -1.74079    
guidesymopt> BEST orientation guidesym value     -20.64908607     for aa     -2.417733331       -0.1059352237       -0.7876492249     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9135382     RMS=    0.6427175990E-02
guidesymcheck> mean and sd:         0.4023489626        0.3310518242 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4558080643        1.4558080643       -3.2647735301
       2        1.5882865658        1.5882865658       -3.3057787512
guidesymcheck> suggest replacing atom        2 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65401 E=     -120.4108839405 steps=   81 RMS= 0.77050E-02                               t=     3941.6
guidesymcheck> suggest replacing atom       33 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65402 E=     -120.0616210749 steps=   51 RMS= 0.64461E-02                               t=     3941.7
guidesymcheck> mean and sd:         0.4313245582        0.4491536833 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.8062187694        2.7536864282       -3.3732052194
      33        2.8190627176        4.2748707819       -3.0390216492
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65403 E=     -120.9132512085 steps=   47 RMS= 0.64926E-02                               t=     3941.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65404 E=     -121.1270014152 steps=  102 RMS= 0.66228E-02                               t=     3941.8
guidesymcheck> new minimum improves the energy from     -120.9135382     to     -121.1270014    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65405 E=    -118.750429917262     steps=  112 RMS= 0.78273E-02 Markov E=    -121.127001415160     t=     3941.8
guidesymopt> initial guidesym value for identity orientation=    -19.68584206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29311844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20256387     iterations=    16 aa     -1.42461        -2.14671        -1.54929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66839271     iterations=    12 aa     0.557378        -1.80632        0.570434    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29319518     iterations=    19 aa      2.22093        -1.21366        -1.51879    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.29319518     iterations=    10 aa      1.91269        0.857455       -0.574980    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.29319518     iterations=     5 aa      2.19898        0.154124       -0.981454    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11965598     iterations=    14 aa     0.400089       -0.899869       -0.940852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99120856     iterations=    10 aa    -0.838289E-01    -1.20491        -2.21738    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67804078     iterations=    17 aa    -0.288786        -2.31887        0.654894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29311844     iterations=    16 aa    -0.850199        0.466404       -0.498478E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29311844     iterations=    11 aa      2.20873       -0.120917        0.475090    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73494076     iterations=    15 aa    -0.306105         2.99845       -0.189608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11965598     iterations=    15 aa     -1.99087        0.948201        0.221375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20256387     iterations=     8 aa      2.15049       -0.118791        0.802315    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67804078     iterations=    15 aa     -1.59815        -1.58293       -0.435902E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86104629     iterations=    11 aa     -2.02188       -0.552933        -2.05251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86104629     iterations=    13 aa      2.31633        0.673855         2.35617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29311844     iterations=     8 aa     -1.01685       -0.110500         1.06891    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.67804078     iterations=    11 aa      2.02788        -1.95905         1.34889    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.67804078     iterations=    11 aa     0.341648        0.845180        0.681007    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67804078     iterations=    11 aa      1.04943       -0.374327        -2.13836    
guidesymopt> BEST orientation guidesym value     -20.67804078     for aa      1.049428490       -0.3743270314        -2.138362055     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1270014     RMS=    0.7827258972E-02
guidesymcheck> mean and sd:         0.3950177419        0.2942041428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.5299803947        1.5299803947       -3.5911273309
guidesymcheck> mean and sd:         0.3859494654        0.2683238255 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65406 E=    -120.914912175899     steps=   97 RMS= 0.65555E-02 Markov E=    -121.127001415160     t=     3941.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65407 E=    -120.984534153262     steps=  103 RMS= 0.74521E-02 Markov E=    -121.127001415160     t=     3942.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65408 E=    -120.964734151917     steps=   99 RMS= 0.70448E-02 Markov E=    -121.127001415160     t=     3942.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65409 E=    -120.759057330013     steps=  125 RMS= 0.60061E-02 Markov E=    -121.127001415160     t=     3942.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65410 E=    -120.178703723288     steps=   70 RMS= 0.75918E-02 Markov E=    -121.127001415160     t=     3942.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65411 E=    -121.004093580040     steps=   78 RMS= 0.75683E-02 Markov E=    -121.127001415160     t=     3942.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65412 E=    -121.129095945561     steps=  152 RMS= 0.42398E-02 Markov E=    -121.127001415160     t=     3942.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65413 E=    -120.036005084937     steps=   73 RMS= 0.69028E-02 Markov E=    -121.129095945561     t=     3942.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65414 E=    -121.128747130392     steps=  137 RMS= 0.65238E-02 Markov E=    -121.129095945561     t=     3942.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65415 E=    -120.436993396414     steps=   68 RMS= 0.65438E-02 Markov E=    -121.128747130392     t=     3942.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65416 E=    -120.005483756155     steps=  116 RMS= 0.70972E-02 Markov E=    -121.128747130392     t=     3942.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65417 E=    -119.563430002237     steps=  193 RMS= 0.70904E-02 Markov E=    -121.128747130392     t=     3942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65418 E=    -120.295749371768     steps=   74 RMS= 0.79515E-02 Markov E=    -121.128747130392     t=     3942.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65419 E=    -120.787354569930     steps=   55 RMS= 0.69310E-02 Markov E=    -121.128747130392     t=     3942.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65420 E=    -119.494784500121     steps=  134 RMS= 0.75086E-02 Markov E=    -121.128747130392     t=     3942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65421 E=    -121.047372587510     steps=   58 RMS= 0.56425E-02 Markov E=    -121.128747130392     t=     3942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65422 E=    -120.639246119323     steps=  100 RMS= 0.67965E-02 Markov E=    -121.128747130392     t=     3942.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65423 E=    -119.579527572060     steps=   95 RMS= 0.79844E-02 Markov E=    -121.128747130392     t=     3942.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65424 E=    -120.441714628642     steps=   99 RMS= 0.70671E-02 Markov E=    -121.128747130392     t=     3943.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65425 E=    -119.690641352423     steps=   97 RMS= 0.61214E-02 Markov E=    -121.128747130392     t=     3943.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65426 E=    -118.977383583823     steps=  125 RMS= 0.66592E-02 Markov E=    -121.128747130392     t=     3943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65427 E=    -120.621564736685     steps=   61 RMS= 0.63845E-02 Markov E=    -121.128747130392     t=     3943.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65428 E=    -119.490345340814     steps=  138 RMS= 0.74776E-02 Markov E=    -121.128747130392     t=     3943.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65429 E=    -120.426779279582     steps=  113 RMS= 0.65342E-02 Markov E=    -121.128747130392     t=     3943.3
guidesymopt> initial guidesym value for identity orientation=    -19.97409719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72066231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13133919     iterations=    11 aa     0.155641        -1.03445       -0.652521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72066231     iterations=     8 aa     0.889301        0.276671       -0.875672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09607282     iterations=     7 aa      2.39370         1.89908       -0.124917    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09607282     iterations=     7 aa    -0.770515E-02   -0.116636        0.119829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10606055     iterations=    19 aa     0.782721E-01   -0.293071        0.197483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96362393     iterations=    21 aa     0.308208        -1.94046       -0.235110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25364484     iterations=    15 aa    -0.352200        -1.02567        -2.18092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40226737     iterations=     8 aa    -0.535604        -2.53596        -1.31496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02501134     iterations=    11 aa     0.124642         1.26283        -1.45143    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72066231     iterations=    13 aa     0.206150        -2.41123        0.902705    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72066231     iterations=    10 aa      1.44489        -2.25876         1.26723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04052540     iterations=    14 aa     0.331450         1.81873         1.82095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07973011     iterations=    12 aa      1.94629       -0.339364        0.469810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04991744     iterations=     6 aa     0.196749        0.150670        0.721860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74532623     iterations=     9 aa     -2.18872        -1.31023        0.694615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89684050     iterations=    13 aa     -1.64064         1.68513        0.314706    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72066231     iterations=    11 aa     0.957594        0.108636        -1.22382    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72066231     iterations=    11 aa     -2.28714         1.29970        -1.21948    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49070651     iterations=    15 aa     -2.34693         1.55011         1.52543    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72066231     iterations=     9 aa     0.989346       -0.740658E-04    -1.43107    
guidesymopt> BEST orientation guidesym value     -20.72066231     for aa     0.2061497456        -2.411232173        0.9027045997     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4267793     RMS=    0.6534150718E-02
guidesymcheck> mean and sd:         0.4033808691        0.2834568662 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.2632082301        1.2632082301       -3.6880272373
      13        1.4649344182        1.4649344182       -3.5082562503
guidesymcheck> suggest replacing atom       13 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65430 E=     -119.4425881332 steps=   92 RMS= 0.70489E-02                               t=     3943.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65431 E=     -120.1446052559 steps=   74 RMS= 0.67511E-02                               t=     3943.4
guidesymcheck> mean and sd:         0.4255643531        0.2988258418 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65432 E=    -119.718836438450     steps=   66 RMS= 0.67758E-02 Markov E=    -120.426779279582     t=     3943.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65433 E=    -119.876185834981     steps=  197 RMS= 0.76461E-02 Markov E=    -120.426779279582     t=     3943.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65434 E=    -119.971060758576     steps=  117 RMS= 0.62668E-02 Markov E=    -120.426779279582     t=     3943.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65435 E=    -119.659499348429     steps=   70 RMS= 0.74221E-02 Markov E=    -120.426779279582     t=     3943.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65436 E=    -120.401560040508     steps=   94 RMS= 0.75977E-02 Markov E=    -120.426779279582     t=     3943.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65437 E=    -119.149786517574     steps=  113 RMS= 0.70932E-02 Markov E=    -120.426779279582     t=     3943.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65438 E=    -120.432924271000     steps=   66 RMS= 0.56563E-02 Markov E=    -120.426779279582     t=     3943.8
guidesymopt> initial guidesym value for identity orientation=    -20.01074439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74631039    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74631039     iterations=    17 aa     0.755405        -2.41570         1.10488    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41949386     iterations=     9 aa    -0.763770        0.615306       -0.407773    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95467537     iterations=     9 aa    -0.675212        -1.85095        -1.76388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11761594     iterations=     7 aa     0.780137         1.75407         1.89662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11761594     iterations=    13 aa     -1.58041        0.301611       -0.124180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25651212     iterations=     7 aa    -0.147300E-01     2.46009       -0.812963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10427325     iterations=     8 aa      1.21395       -0.558222         1.47662    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25651212     iterations=     7 aa     0.796763       -0.307641        0.673982    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98105937     iterations=     9 aa      1.22749        0.520757        0.236029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25651212     iterations=     9 aa     0.652951       -0.523872        0.956723E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16446401     iterations=     9 aa    -0.571450E-01   -0.926599E-01   -0.595059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11761594     iterations=     8 aa     -1.17293        -1.41234         1.47573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11315125     iterations=    10 aa     -1.13471         1.78028        0.714177E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25651212     iterations=    15 aa    -0.979624        -3.06429         1.30755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88718197     iterations=    11 aa    -0.226438         1.67003        -2.46565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76262080     iterations=     7 aa     0.255673         2.58359         1.10159    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87077486     iterations=    10 aa     0.477655         2.78382       -0.558126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16446401     iterations=    10 aa    -0.917331        -3.11660        0.548429E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74631039     iterations=     9 aa     0.625018        -2.42512         1.06512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25651212     iterations=    23 aa    -0.481322E-01   -0.951634        -1.67106    
guidesymopt> BEST orientation guidesym value     -20.74631039     for aa     0.7554051152        -2.415699829         1.104879095     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4329243     RMS=    0.5656309374E-02
guidesymcheck> mean and sd:         0.3983239481        0.3044714084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7370986800        1.7370986800       -3.5422939116
guidesymcheck> mean and sd:         0.4139979752        0.2948881854 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65439 E=    -118.738793069605     steps=   92 RMS= 0.48462E-02 Markov E=    -120.432924271000     t=     3943.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65440 E=    -120.404401763267     steps=   98 RMS= 0.64376E-02 Markov E=    -120.432924271000     t=     3944.0
guidesymopt> initial guidesym value for identity orientation=    -19.68857772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23680413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47678307     iterations=    23 aa     0.807774        0.411802       -0.512275    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49138426     iterations=    17 aa     0.456354         2.26722        0.665177    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88911502     iterations=    13 aa      1.61228        -2.67413       -0.475985    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49138426     iterations=    14 aa    -0.607075       -0.688372        0.182993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27202916     iterations=     7 aa    -0.407907        -2.15119        -1.03767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64546411     iterations=     9 aa      1.03899       -0.926499        0.360898    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23680413     iterations=    10 aa     -1.01725         2.24830       -0.425612    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49138426     iterations=    12 aa      1.36989         1.76074        0.175332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07537539     iterations=    13 aa     0.143517        -1.11908       -0.373455    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91448764     iterations=    10 aa     0.243322        -1.22404        -1.37400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98868898     iterations=    14 aa      2.14665       -0.892225        0.872866    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84138833     iterations=    12 aa    -0.201459         1.58826        -1.02107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30605470     iterations=    13 aa    -0.514032E-01    -2.46557        -1.12953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18639594     iterations=     7 aa    -0.771232        0.989854       -0.804200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47678307     iterations=    11 aa     -2.40134        0.372709       -0.915041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88911502     iterations=     8 aa     0.488722E-02   -0.357794         1.95344    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84138833     iterations=    12 aa     0.282799         1.68578        -1.46229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23680413     iterations=     8 aa      1.78295         2.32445        -1.10324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00084525     iterations=     9 aa      1.33886       -0.996855         1.50496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30605470     iterations=    13 aa    -0.788700        -1.09918         2.59840    
guidesymopt> BEST orientation guidesym value     -20.49138426     for aa     0.4563538111         2.267224803        0.6651773713     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4044018     RMS=    0.6437616320E-02
guidesymcheck> mean and sd:         0.4708870858        0.3622224561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.0264840114        2.0264840114       -3.5657379827
guidesymcheck> mean and sd:         0.4767379586        0.3372971081 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65441 E=    -120.463611246338     steps=   75 RMS= 0.78609E-02 Markov E=    -120.404401763267     t=     3944.0
guidesymopt> initial guidesym value for identity orientation=    -19.47661382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55326573    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85977141     iterations=    30 aa      1.46090        0.187397       -0.110871    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55326573     iterations=    17 aa     -2.33499         1.03850        -1.16411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53449515     iterations=    13 aa    -0.813241         2.39836         1.18751    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99605941     iterations=     9 aa    -0.968890       -0.569887        -2.52597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53449515     iterations=    23 aa     -1.03348        0.780721E-01    -1.45461    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55326573     iterations=    10 aa     0.980874       -0.928673        -2.74462    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55326573     iterations=    19 aa     0.833512        0.407842       -0.578763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53449515     iterations=    16 aa     0.420684         2.26755        0.727138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85557407     iterations=     7 aa    -0.266855        0.151832        -2.09617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53449515     iterations=     9 aa    -0.182120         2.39701        0.977107    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55326573     iterations=    11 aa     0.831037        0.411834       -0.569423    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55326573     iterations=    22 aa     0.127725        0.973929         1.24650    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53449515     iterations=    19 aa      1.00065        -2.99862        -1.47935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99605941     iterations=    17 aa      1.04703       -0.368078E-01     2.24994    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.55326573     iterations=    25 aa     0.483934        0.786020        0.468553    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.55326573     iterations=    24 aa    -0.213481         1.05407         1.84540    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.55326573     iterations=    13 aa     -2.33182         1.05421        -1.16859    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55326573     iterations=     8 aa    -0.693244         1.04988         2.51629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17212493     iterations=     8 aa     0.776010       -0.126312         1.22686    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53449515     iterations=     7 aa    -0.297929       -0.937259         1.00973    
guidesymopt> BEST orientation guidesym value     -20.55326573     for aa     0.4839336951        0.7860198097        0.4685530546     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.4636112     RMS=    0.7860900278E-02
guidesymcheck> mean and sd:         0.4293931813        0.3558956000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.3532166544        2.3532166544       -3.4648452406
guidesymcheck> mean and sd:         0.4337452850        0.3670946218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3271575617        4.6803742161       -3.4648452406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65442 E=    -119.737082933198     steps=  100 RMS= 0.67519E-02 Markov E=    -120.463611246338     t=     3944.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65443 E=    -120.451637375742     steps=   65 RMS= 0.73916E-02 Markov E=    -120.463611246338     t=     3944.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65444 E=    -120.258282622577     steps=   77 RMS= 0.67902E-02 Markov E=    -120.463611246338     t=     3944.2
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65445 E=    -120.465902625544     steps=   69 RMS= 0.64622E-02 Markov E=    -120.463611246338     t=     3944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65446 E=    -119.305465086923     steps=  107 RMS= 0.53809E-02 Markov E=    -120.465902625544     t=     3944.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65447 E=    -120.457722106691     steps=   78 RMS= 0.77537E-02 Markov E=    -120.465902625544     t=     3944.4
guidesymopt> initial guidesym value for identity orientation=    -19.60855942    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17779410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61095968     iterations=    11 aa     -2.32917        0.910293        -1.17620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65348978     iterations=    12 aa     0.681345        0.429575        -1.93142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17779410     iterations=    12 aa     -1.39191         2.02648       -0.287909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65348978     iterations=     8 aa    -0.289469        0.636729        0.814469    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81116261     iterations=    13 aa      1.79033        0.977074       -0.503272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06801386     iterations=    15 aa     0.527423        -1.95837        -1.06593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17779410     iterations=    10 aa     0.771533        0.106620         1.49321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86660650     iterations=    14 aa      1.51109       -0.844643         1.68831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68095039     iterations=     6 aa     -1.32691        -1.04711        -1.85303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06801386     iterations=    10 aa    -0.219892        -2.20134        -1.48856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98078511     iterations=    15 aa     -1.68261       -0.498192E-02   -0.318703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70177721     iterations=    11 aa     -1.94286        0.274514        -2.08235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02060208     iterations=     7 aa     -2.36532        0.460993E-01     1.38357    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61095968     iterations=     8 aa     -2.31503        0.995817        -1.20258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91528848     iterations=    12 aa    -0.124508        0.260237       -0.358927E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90693497     iterations=    10 aa      2.64505        -1.41943       -0.210753    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.61095968     iterations=     8 aa     0.698111        0.647750       -0.513114E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97518342     iterations=     9 aa      1.48562       -0.193577        0.110068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29533173     iterations=    13 aa     0.462176        -1.14427         2.32821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79667586     iterations=    10 aa     -1.76243       -0.770385        -1.20863    
guidesymopt> BEST orientation guidesym value     -20.61095968     for aa     -2.329165749        0.9102925559        -1.176200938     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4577221     RMS=    0.7753724684E-02
guidesymcheck> mean and sd:         0.4628208494        0.4154432357 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4951016000        2.4951016000       -3.4675178193
guidesymcheck> mean and sd:         0.4694853932        0.4152923117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3358689916        4.8309705916       -3.4675178193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65448 E=    -119.991929791477     steps=   82 RMS= 0.79393E-02 Markov E=    -120.457722106691     t=     3944.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65449 E=    -119.881323382607     steps=  127 RMS= 0.65996E-02 Markov E=    -120.457722106691     t=     3944.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65450 E=    -119.252160438100     steps=   88 RMS= 0.67329E-02 Markov E=    -120.457722106691     t=     3944.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65451 E=    -119.282615326974     steps=  103 RMS= 0.70639E-02 Markov E=    -120.457722106691     t=     3944.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65452 E=    -120.037018208413     steps=   79 RMS= 0.74667E-02 Markov E=    -120.457722106691     t=     3944.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65453 E=    -120.458763577449     steps=   65 RMS= 0.64159E-02 Markov E=    -120.457722106691     t=     3944.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65454 E=    -119.888686687170     steps=   68 RMS= 0.48069E-02 Markov E=    -120.458763577449     t=     3944.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65455 E=    -118.964530266794     steps=  140 RMS= 0.68359E-02 Markov E=    -120.458763577449     t=     3944.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65456 E=    -118.908977552427     steps=  103 RMS= 0.69646E-02 Markov E=    -120.458763577449     t=     3944.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65457 E=    -120.271797295537     steps=   83 RMS= 0.76995E-02 Markov E=    -120.458763577449     t=     3944.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65458 E=    -119.753346419879     steps=  157 RMS= 0.76968E-02 Markov E=    -120.458763577449     t=     3945.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65459 E=    -119.791417720943     steps=   84 RMS= 0.79537E-02 Markov E=    -120.458763577449     t=     3945.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65460 E=    -120.460982203363     steps=   68 RMS= 0.74903E-02 Markov E=    -120.458763577449     t=     3945.1
guidesymopt> initial guidesym value for identity orientation=    -19.60622631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14093057    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14093057     iterations=     9 aa     0.747377         2.63054       -0.951113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98679366     iterations=     7 aa     -1.61845        0.144894        0.163024    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34821174     iterations=    10 aa      1.98152        0.947636       -0.240047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85959031     iterations=    11 aa      1.17259         1.37181        -1.02998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31886236     iterations=    17 aa     -1.26698       -0.259155         1.93801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91869609     iterations=    12 aa    -0.358580E-01    0.288400       -0.697401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98679366     iterations=     9 aa    -0.909606        -1.83577         1.87767    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06753277     iterations=    14 aa      2.75915        0.546483        -1.74620    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34821174     iterations=    16 aa    -0.537718       -0.808865        0.599648    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.34821174     iterations=    12 aa     -2.23724         1.94152         1.50365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31886236     iterations=    11 aa    -0.351263         1.03263       -0.632124    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.34821174     iterations=     8 aa     -1.04668        0.145405        -1.45994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85959031     iterations=    12 aa     -1.29202         1.30465         1.15279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61287271     iterations=     7 aa    -0.148109        -1.22551         2.42961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91934079     iterations=    15 aa    -0.193048       -0.745194E-01    0.811341E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61287271     iterations=    12 aa    -0.464696         1.11336        -2.34321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78217899     iterations=    12 aa     0.541883         2.77300       -0.257372    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62447098     iterations=    14 aa    -0.828275        -2.06627        0.455946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91869609     iterations=     7 aa      2.83413       -0.759660        0.311499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06753277     iterations=    14 aa     0.483336        -1.01477        0.160025    
guidesymopt> BEST orientation guidesym value     -20.62447098     for aa    -0.8282747753        -2.066269287        0.4559462571     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4609822     RMS=    0.7490274097E-02
guidesymcheck> mean and sd:         0.4575584181        0.4166788704 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.5800857913        2.5800857913       -3.4715056435
guidesymcheck> mean and sd:         0.4704678030        0.4111570145 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3436246309        4.9237104222       -3.4715056435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65461 E=    -119.523103629547     steps=  157 RMS= 0.73274E-02 Markov E=    -120.460982203363     t=     3945.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65462 E=    -119.757894925294     steps=   81 RMS= 0.71875E-02 Markov E=    -120.460982203363     t=     3945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65463 E=    -120.461024583838     steps=   78 RMS= 0.73519E-02 Markov E=    -120.460982203363     t=     3945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65464 E=    -120.458655188201     steps=   65 RMS= 0.66825E-02 Markov E=    -120.461024583838     t=     3945.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65465 E=    -120.107475248583     steps=  114 RMS= 0.67797E-02 Markov E=    -120.458655188201     t=     3945.4
guidesymopt> initial guidesym value for identity orientation=    -19.63638013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09803575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00456277     iterations=    15 aa      1.52365       -0.835862       -0.886677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84762950     iterations=     8 aa    -0.736106        -1.03081       -0.943875    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39015965     iterations=     8 aa     0.190412        -1.12266         1.99298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99134245     iterations=     9 aa     -2.63466        -1.52888       -0.409260    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65982099     iterations=    10 aa     -1.40371       -0.802745       -0.577192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02146303     iterations=    14 aa     -1.25154       -0.647412         1.27419    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51027306     iterations=    13 aa     0.448742        0.846150        0.548801    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74830335     iterations=     9 aa     -1.37040        -1.03437        0.218611    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39015965     iterations=     8 aa    -0.706569       -0.619303        0.135500    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51027306     iterations=    12 aa     0.301689        -2.37010        0.964636    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74830335     iterations=     8 aa      1.25312        -1.35874        -2.06597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90772468     iterations=    11 aa     -2.20515       -0.869086       -0.148016    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98885712     iterations=     8 aa    -0.624231       -0.204658        0.271605E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.51027306     iterations=    20 aa     -2.77859       -0.145899         3.64679    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02146303     iterations=    10 aa      1.51507         1.47732         1.38737    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09803575     iterations=    12 aa     -2.27957       -0.376663         1.05185    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.51027306     iterations=    11 aa     0.937504E-02     1.03940         1.42466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00456277     iterations=    18 aa     -1.42844        0.534171       -0.720139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74426672     iterations=    13 aa     0.762220E-01    -1.20307         2.80958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39015965     iterations=     8 aa     0.868303        -1.13268         2.81384    
guidesymopt> BEST orientation guidesym value     -20.51027306     for aa     -2.778587254       -0.1458988313         3.646785124     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1074752     RMS=    0.6779677137E-02
guidesymcheck> mean and sd:         0.4904228429        0.4296020777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4936565560        2.4936565560       -3.2910555233
guidesymcheck> mean and sd:         0.5021117202        0.4477409361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.6832608013        5.1769173573       -3.2910555233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65466 E=    -119.962023986142     steps=  101 RMS= 0.67973E-02 Markov E=    -120.107475248583     t=     3945.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65467 E=    -118.888076633332     steps=   95 RMS= 0.61198E-02 Markov E=    -120.107475248583     t=     3945.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65468 E=    -118.515801202490     steps=  131 RMS= 0.74465E-02 Markov E=    -120.107475248583     t=     3945.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65469 E=    -119.336212091971     steps=  123 RMS= 0.53725E-02 Markov E=    -120.107475248583     t=     3945.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65470 E=    -120.167413979033     steps=   98 RMS= 0.77384E-02 Markov E=    -120.107475248583     t=     3945.8
guidesymopt> initial guidesym value for identity orientation=    -19.83535411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00087111    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47320974     iterations=    14 aa     -2.37741        0.330314        -1.00331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18505206     iterations=    10 aa     0.488544       -0.662346       -0.151413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00087111     iterations=    10 aa      2.37685        -1.84229       -0.161648    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04553877     iterations=    12 aa      1.84085         1.17390         1.20240    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47320974     iterations=    25 aa     -1.41926        -1.67038        0.634394E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93184326     iterations=     9 aa    -0.298622       -0.473173        -1.71868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91279158     iterations=    17 aa     -1.26675         1.22894       -0.853782    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47320974     iterations=    10 aa     -1.36663        0.868661         3.08798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89479628     iterations=    14 aa     -1.47278       -0.735457        0.354929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04181573     iterations=    11 aa    -0.383542         2.06257       -0.412596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91279158     iterations=    10 aa      1.27765       -0.736245       -0.536054    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47320974     iterations=    15 aa      1.11063       -0.405755        -2.10735    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47320974     iterations=    20 aa      1.10512       -0.604210        -2.36547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18505206     iterations=    18 aa    -0.778962         2.21749       -0.378121    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91279158     iterations=     9 aa    -0.223602        -1.99536        -2.25355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18505206     iterations=    18 aa     -2.48400       -0.904795         1.07592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69876973     iterations=     7 aa      1.78650        0.228946         1.21361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04553877     iterations=    10 aa     -1.06391        -2.40433        -1.76491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18505206     iterations=    13 aa    -0.108376        -3.58207         1.06036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18505206     iterations=    15 aa     0.808148       -0.287191        0.966532    
guidesymopt> BEST orientation guidesym value     -20.47320974     for aa     -2.377414227        0.3303144358        -1.003314607     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1674140     RMS=    0.7738439491E-02
guidesymcheck> mean and sd:         0.4765976584        0.4660054561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        3.2140896253        3.2140896253       -3.6875535747
guidesymcheck> mean and sd:         0.5061235385        0.4541903953 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.8922200964        2.6770227624       -3.7232028596
      13        2.5630070056        5.7770966309       -3.6875535747
guidesymcheck> suggest replacing atom       13 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65471 E=     -119.7898103159 steps=  141 RMS= 0.67822E-02                               t=     3945.9
guidesymcheck> suggest replacing atom       52 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65472 E=     -119.6607340779 steps=  118 RMS= 0.60679E-02                               t=     3945.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65473 E=    -119.120756800954     steps=  184 RMS= 0.72823E-02 Markov E=    -120.167413979033     t=     3946.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65474 E=    -119.507135399016     steps=   77 RMS= 0.75226E-02 Markov E=    -120.167413979033     t=     3946.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65475 E=    -120.005414011850     steps=   94 RMS= 0.56743E-02 Markov E=    -120.167413979033     t=     3946.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65476 E=    -118.837745514332     steps=  127 RMS= 0.71290E-02 Markov E=    -120.167413979033     t=     3946.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65477 E=    -118.639290484090     steps=   94 RMS= 0.62188E-02 Markov E=    -120.167413979033     t=     3946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65478 E=    -118.970637464349     steps=  102 RMS= 0.61633E-02 Markov E=    -120.167413979033     t=     3946.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65479 E=    -120.051431412292     steps=  146 RMS= 0.77015E-02 Markov E=    -120.167413979033     t=     3946.4
guidesymopt> initial guidesym value for identity orientation=    -19.79315481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04699220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22298016     iterations=     8 aa     -1.73902       -0.187613        0.412113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94354758     iterations=     7 aa    -0.780853        0.837262E-01    -2.27488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12024153     iterations=     9 aa     -1.28858         1.50594         1.05669    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.70683550     iterations=     9 aa     0.329039        0.942987        0.818494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58384350     iterations=    14 aa     0.180102         1.41814        -2.09616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00238682     iterations=    10 aa      1.31309        0.511122        0.281057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01221648     iterations=     8 aa      1.25824       -0.889853        -1.94139    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.70683550     iterations=     7 aa      1.05665       -0.958184        -2.71008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27978388     iterations=     8 aa     0.686839       -0.151019        0.992798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43814954     iterations=    18 aa    -0.949531        0.569767        0.505715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10028863     iterations=     8 aa      1.53077         1.83044        -1.36835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22298016     iterations=    11 aa      1.41655        0.191214        0.507910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96330679     iterations=    11 aa     -1.93466       -0.486646        -1.21298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58384350     iterations=    12 aa    -0.403877        -2.36346        -1.45324    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70683550     iterations=    11 aa      1.54726        -2.15362         1.37504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23749624     iterations=     7 aa     -2.11576        -1.43314         1.34539    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63996307     iterations=    12 aa     -1.13167        0.321222        -1.73066    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96330679     iterations=    11 aa     0.981322        0.941042       -0.616766    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43814954     iterations=    10 aa    -0.127171        -2.19808       -0.967707    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70683550     iterations=    15 aa    -0.944793         1.05411         2.68750    
guidesymopt> BEST orientation guidesym value     -20.70683550     for aa      1.056650069       -0.9581841513        -2.710080925     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0514314     RMS=    0.7701471126E-02
guidesymcheck> mean and sd:         0.4475680274        0.3725054477 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5966978753        1.5966978753       -3.4855603473
      52        1.6715237643        1.6715237643       -3.6304653076
guidesymcheck> suggest replacing atom       52 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65480 E=     -119.1293288364 steps=  154 RMS= 0.75004E-02                               t=     3946.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65481 E=     -119.2289873859 steps=   90 RMS= 0.61557E-02                               t=     3946.6
guidesymcheck> mean and sd:         0.4860290295        0.4853755604 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.9645784222        3.5270746585       -3.9112481655
      13        2.7844495249        4.3811474002       -2.9964155555
guidesymcheck> suggest replacing atom       13 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65482 E=     -118.3550300648 steps=   79 RMS= 0.74476E-02                               t=     3946.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65483 E=     -119.6543295944 steps=   87 RMS= 0.66531E-02                               t=     3946.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65484 E=    -119.056819548457     steps=  178 RMS= 0.75965E-02 Markov E=    -120.051431412292     t=     3946.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65485 E=    -120.091719946365     steps=  213 RMS= 0.78657E-02 Markov E=    -120.051431412292     t=     3946.9
guidesymopt> initial guidesym value for identity orientation=    -20.17707822    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13533407    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13533407     iterations=    12 aa     -2.32296        -1.67902        -1.68768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50926397     iterations=    11 aa      1.00034       -0.230863        0.713968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21407635     iterations=     8 aa    -0.445336        0.289684         2.57860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22868043     iterations=    14 aa      2.59689        0.786383        -1.33367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82970236     iterations=     8 aa      2.19553       -0.110313        -1.03277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95083946     iterations=     8 aa     -2.19414         1.31982        -1.38252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69515096     iterations=    13 aa    -0.741352       -0.903685        -2.61424    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69515096     iterations=    12 aa    -0.416920E-01   -0.916653        -1.45599    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45880396     iterations=     9 aa     -1.16010        -1.72168         1.14798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69515096     iterations=    12 aa     0.364858       -0.760013       -0.534764    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69515096     iterations=    11 aa     -1.23886         1.95603       -0.170238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95083946     iterations=    20 aa     -1.92285       -0.963869       -0.381113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95083946     iterations=    10 aa     0.990006        0.343614       -0.828429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45880396     iterations=    10 aa     0.202993E-01     2.65940        -1.90542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95083946     iterations=     9 aa     0.470594        0.915847        0.559896    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.13533407     iterations=    14 aa     -1.17808        0.128990E-01     1.34684    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95083946     iterations=    19 aa      1.17227       -0.380428        -1.97872    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95083946     iterations=    10 aa     -1.74427        -1.22918       -0.206756    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13533407     iterations=     8 aa      2.23015        0.726670         1.23783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69515096     iterations=    22 aa    -0.619970E-01   -0.920715        -1.49631    
guidesymopt> BEST orientation guidesym value     -21.13533407     for aa     -1.178081753        0.1289902897E-01     1.346835463     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0917199     RMS=    0.7865723390E-02
guidesymcheck> mean and sd:         0.4305826019        0.3305533120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4613962405        1.4613962405       -3.9972057734
guidesymcheck> mean and sd:         0.4535179863        0.3613519627 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65486 E=    -118.884218053419     steps=  102 RMS= 0.70154E-02 Markov E=    -120.091719946365     t=     3947.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65487 E=    -119.902393390690     steps=   66 RMS= 0.77210E-02 Markov E=    -120.091719946365     t=     3947.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65488 E=    -119.838343192293     steps=   69 RMS= 0.49336E-02 Markov E=    -120.091719946365     t=     3947.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65489 E=    -118.082161196570     steps=   88 RMS= 0.77630E-02 Markov E=    -120.091719946365     t=     3947.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65490 E=    -118.693968391895     steps=  165 RMS= 0.75890E-02 Markov E=    -120.091719946365     t=     3947.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65491 E=    -119.133877265012     steps=   85 RMS= 0.65237E-02 Markov E=    -120.091719946365     t=     3947.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65492 E=    -120.351413331631     steps=   84 RMS= 0.67938E-02 Markov E=    -120.091719946365     t=     3947.3
guidesymopt> initial guidesym value for identity orientation=    -20.25128141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25046476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49985140     iterations=     8 aa     -1.85019        0.320427       -0.394989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01055077     iterations=     9 aa     -2.31033        0.485994        -1.13513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30391357     iterations=    18 aa      2.29805        -1.85311        0.467570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01055077     iterations=    16 aa     0.598933        0.839675        0.255026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07042991     iterations=     7 aa      1.76443        0.360235        0.425041E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81460316     iterations=    16 aa     0.863404       -0.135212E-01     1.36697    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25046476     iterations=    10 aa      1.06184        -1.78421       -0.317212    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57023192     iterations=    15 aa     0.691492       -0.816322E-01     2.57861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49985140     iterations=     9 aa    -0.858048         2.12315        -1.64772    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49985140     iterations=    11 aa     -1.42450        -1.33934        0.872278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32357762     iterations=     8 aa      1.55086        0.318080        0.824243    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25046476     iterations=    10 aa      1.37072         2.65840         1.71372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49985140     iterations=    10 aa      1.28604       -0.472605E-01   -0.259090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81460316     iterations=    13 aa     0.906563        0.314827         2.01540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57023192     iterations=    19 aa    -0.354269       -0.446481        -1.55508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74882268     iterations=    15 aa    -0.479796       -0.690624        0.751456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01055077     iterations=    21 aa     0.786515        0.665299       -0.198405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57023192     iterations=     9 aa      2.10449         1.83576       -0.607565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74083780     iterations=    11 aa     0.538698        -1.30439         2.05662    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52944553     iterations=    14 aa    -0.100282       -0.723730        -1.14006    
guidesymopt> BEST orientation guidesym value     -21.25046476     for aa      1.370720119         2.658402902         1.713721127     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3514133     RMS=    0.6793812522E-02
guidesymcheck> mean and sd:         0.4530739771        0.3733028195 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370778922        0.3460916850 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65493 E=    -119.120581787370     steps=   80 RMS= 0.73510E-02 Markov E=    -120.351413331631     t=     3947.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65494 E=    -120.355399414272     steps=   87 RMS= 0.76993E-02 Markov E=    -120.351413331631     t=     3947.4
guidesymopt> initial guidesym value for identity orientation=    -20.22780943    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09500302    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.04129444     iterations=     8 aa     0.979924E-01     1.18087         1.20314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49328751     iterations=    19 aa     -1.11209        -2.58797       -0.818253    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09500302     iterations=    13 aa      2.24607        0.439986         1.13018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71162086     iterations=     8 aa     0.846976        -1.18605         2.48322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.04129444     iterations=    13 aa    -0.594624        -2.00209        0.582678    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09500302     iterations=     9 aa    -0.766395E-01     1.16885        -1.30300    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42212905     iterations=    10 aa      1.12647        0.611718        0.647712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71493713     iterations=    15 aa     0.535951E-01    -1.01440         1.98969    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04129444     iterations=    16 aa     -1.26405        -1.60005        0.112953    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09500302     iterations=    12 aa    -0.617926        0.891328       -0.338444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04129444     iterations=     9 aa    -0.980687E-01    -2.15489        0.869468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56120012     iterations=    13 aa      1.17141        -1.09161         1.54591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56120012     iterations=    13 aa     -2.08125        0.749131         1.82638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42212905     iterations=    10 aa     -1.72616        0.972087       -0.852586    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56120012     iterations=    11 aa      1.42824       -0.911597         1.81903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71493713     iterations=    10 aa      1.62880         1.64026        0.241111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32189607     iterations=     7 aa     0.944051        0.328883        0.970285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71162086     iterations=    13 aa    -0.598818         2.28112         1.19067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71162086     iterations=     9 aa     -1.17198        0.829335        -2.43336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29665945     iterations=    10 aa     -2.06139        -1.31226        0.995217    
guidesymopt> BEST orientation guidesym value     -21.09500302     for aa    -0.6179264267        0.8913278380       -0.3384436110     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3553994     RMS=    0.7699332439E-02
guidesymcheck> mean and sd:         0.4390941364        0.3367141665 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4585913744        0.3679631610 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65495 E=    -119.846166039328     steps=   93 RMS= 0.72796E-02 Markov E=    -120.355399414272     t=     3947.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65496 E=    -120.459576508169     steps=  103 RMS= 0.68687E-02 Markov E=    -120.355399414272     t=     3947.6
guidesymopt> initial guidesym value for identity orientation=    -20.31685793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18696571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89805770     iterations=    10 aa     0.814394         2.42086       -0.866800    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63373962     iterations=    16 aa    -0.646140         2.57133       -0.244979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62952336     iterations=     8 aa     0.925532        -1.21516         1.26724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35508150     iterations=     8 aa    -0.390863        0.758066E-01    -1.00017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28454179     iterations=     9 aa     0.888100        -1.29525       -0.119376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89805770     iterations=    15 aa     0.924477        0.555187E-01     1.87529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62952336     iterations=    10 aa     0.652660        -1.31812        0.960930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76445009     iterations=    19 aa    -0.655074        0.240598        0.843933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62952336     iterations=    13 aa     -2.05929        0.409259        -2.48473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13836023     iterations=     9 aa    -0.392689        0.998719         1.87742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89805770     iterations=    16 aa     0.481628       -0.621812        0.482511E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63373962     iterations=     7 aa     0.533001E-01   -0.532138       -0.990304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22298927     iterations=    12 aa     -1.24906        -1.87116       -0.617216    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50933704     iterations=    11 aa     -1.14443       -0.642389        0.276779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76445009     iterations=    12 aa     -1.31879        -2.46112       -0.938262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40651151     iterations=    11 aa     -1.25395        0.866472       -0.450954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28454179     iterations=    15 aa    -0.744762         1.39324       -0.291848    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22934885     iterations=    10 aa    -0.333940        -1.03576        0.934418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98084028     iterations=    11 aa    -0.823864        -1.86732        0.411263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13836023     iterations=    13 aa     -2.34682       -0.346941       -0.811404    
guidesymopt> BEST orientation guidesym value     -21.22934885     for aa    -0.3339399653        -1.035764357        0.9344181224     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4595765     RMS=    0.6868668662E-02
guidesymcheck> mean and sd:         0.4072338569        0.3078391038 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3936232367        1.3936232367       -3.1707417737
guidesymcheck> mean and sd:         0.4320859664        0.3645289594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9447169752        2.5864692193       -3.2989076725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65497 E=    -119.554395963368     steps=   83 RMS= 0.60639E-02 Markov E=    -120.459576508169     t=     3947.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65498 E=    -120.324761006430     steps=   71 RMS= 0.78946E-02 Markov E=    -120.459576508169     t=     3947.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65499 E=    -119.986668188390     steps=   97 RMS= 0.74540E-02 Markov E=    -120.459576508169     t=     3947.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65500 E=    -119.275417758901     steps=  111 RMS= 0.78558E-02 Markov E=    -120.459576508169     t=     3947.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65501 E=    -120.193154407111     steps=   78 RMS= 0.79205E-02 Markov E=    -120.459576508169     t=     3947.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65502 E=    -120.158097923039     steps=   89 RMS= 0.76484E-02 Markov E=    -120.459576508169     t=     3947.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65503 E=    -119.560907846660     steps=  108 RMS= 0.61960E-02 Markov E=    -120.459576508169     t=     3948.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65504 E=    -120.246982568962     steps=   65 RMS= 0.73672E-02 Markov E=    -120.459576508169     t=     3948.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65505 E=    -119.097772904052     steps=  119 RMS= 0.59392E-02 Markov E=    -120.459576508169     t=     3948.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65506 E=    -120.518014530448     steps=   62 RMS= 0.58440E-02 Markov E=    -120.459576508169     t=     3948.1
guidesymopt> initial guidesym value for identity orientation=    -20.21532658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18808213    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42699740     iterations=    13 aa     -1.11001        0.763073        -2.32769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56461720     iterations=    18 aa     -1.38079         1.47481        -1.35747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94014126     iterations=     9 aa     0.314958         2.44247       -0.709121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18808213     iterations=    15 aa     -1.21952        -2.12868        -1.38119    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56461720     iterations=    24 aa     0.453256        -1.84838        -2.35527    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42699740     iterations=    10 aa    -0.974538       -0.362393       -0.642255    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42699740     iterations=    14 aa     -1.14539        0.366994        -1.83121    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25717840     iterations=     9 aa     -1.23000        0.357832         2.40752    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42699740     iterations=    12 aa     -1.06007       -0.155932        -1.02205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49848620     iterations=     7 aa     -2.49056        -1.68529       -0.381750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15849448     iterations=     9 aa     -1.55771        -1.57979       -0.140419    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.42699740     iterations=    12 aa     0.151620         2.26469        0.906354    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29469331     iterations=    13 aa      1.17374        -1.45300         1.07631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94014126     iterations=    17 aa     -2.21595        -1.98476         1.25079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56461720     iterations=    11 aa    -0.564920         2.30988        -1.91136    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.15849448     iterations=    13 aa     -1.31150        -1.78508        0.195689E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35075357     iterations=     9 aa      1.50412         2.42812        0.382634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56461720     iterations=     9 aa     -1.72868       -0.451644        0.126545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18808213     iterations=     8 aa     -1.22419       -0.112389         1.66625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27957864     iterations=    15 aa     0.889863        -1.18310        0.900750E-01
guidesymopt> BEST orientation guidesym value     -21.42699740     for aa     0.1516203309         2.264693331        0.9063542559     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5180145     RMS=    0.5843999931E-02
guidesymcheck> mean and sd:         0.4155995816        0.3965035042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.4375842666        2.4375842666       -3.1223772118
guidesymcheck> mean and sd:         0.3869234008        0.3089671634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3941712366        2.3272203517       -3.2761686285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65507 E=    -119.402493691001     steps=  117 RMS= 0.69632E-02 Markov E=    -120.518014530448     t=     3948.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65508 E=    -119.716492912480     steps=   79 RMS= 0.66823E-02 Markov E=    -120.518014530448     t=     3948.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65509 E=    -120.098241846045     steps=  156 RMS= 0.55113E-02 Markov E=    -120.518014530448     t=     3948.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65510 E=    -120.517329809879     steps=   85 RMS= 0.78586E-02 Markov E=    -120.518014530448     t=     3948.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65511 E=    -120.156181792809     steps=   65 RMS= 0.76465E-02 Markov E=    -120.517329809879     t=     3948.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65512 E=    -120.629061846657     steps=   62 RMS= 0.70482E-02 Markov E=    -120.517329809879     t=     3948.5
guidesymopt> initial guidesym value for identity orientation=    -20.10908953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07695193    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71255737     iterations=    14 aa     0.237680         2.44521       -0.704599    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38812719     iterations=     9 aa      1.09600        -2.65664        0.702772E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38812719     iterations=     9 aa    -0.111678        0.249444        0.417007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42980115     iterations=     9 aa      1.35382       -0.285690       -0.710082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71255737     iterations=    13 aa     -2.07875         1.15058        0.413285    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07695193     iterations=    14 aa      1.53585        -1.41518        0.462977E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92875456     iterations=    15 aa     -2.45287        0.576401        -1.14353    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17744829     iterations=    13 aa     0.914805         1.96718        0.496062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71255737     iterations=     8 aa     -1.52037         1.77695        0.636409E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17744829     iterations=    14 aa      2.18629        0.290394       -0.669688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11208035     iterations=     7 aa    -0.628086         1.28926        0.883647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35193288     iterations=    10 aa     0.392226         1.86842        -2.21684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38812719     iterations=    13 aa     -3.07583       -0.539651       -0.425946    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17744829     iterations=     8 aa    -0.679745       -0.755040        0.231688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59072567     iterations=    23 aa      1.08368         1.49105       -0.716239    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07695193     iterations=     8 aa    -0.358563         1.02648       -0.816738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44286274     iterations=     9 aa     0.153397       -0.436764       -0.487463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92875456     iterations=     6 aa     -1.12849        0.852633         2.83259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92875456     iterations=    13 aa     -2.44949        0.684425        -1.17530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92875456     iterations=    12 aa     0.311671        0.888404        0.599129    
guidesymopt> BEST orientation guidesym value     -21.17744829     for aa      2.186292033        0.2903936869       -0.6696878932     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6290618     RMS=    0.7048234018E-02
guidesymcheck> mean and sd:         0.4312669201        0.3919965517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.3747269388        2.3747269388       -3.0873421751
guidesymcheck> mean and sd:         0.4025430356        0.3150666545 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4578262537        2.1680321124       -3.5092630500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65513 E=    -120.629629614382     steps=   82 RMS= 0.65618E-02 Markov E=    -120.629061846657     t=     3948.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65514 E=    -119.946271694466     steps=  116 RMS= 0.57692E-02 Markov E=    -120.629629614382     t=     3948.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65515 E=    -120.427319513689     steps=   84 RMS= 0.60756E-02 Markov E=    -120.629629614382     t=     3948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65516 E=    -120.213025510980     steps=   67 RMS= 0.62805E-02 Markov E=    -120.629629614382     t=     3948.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65517 E=    -120.296553961493     steps=   82 RMS= 0.70689E-02 Markov E=    -120.629629614382     t=     3948.8
guidesymopt> initial guidesym value for identity orientation=    -20.07457215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08595882    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53773537     iterations=    32 aa    -0.981870E-01     2.20119       -0.910722    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53773537     iterations=    19 aa     -1.51827         1.40033        0.200163E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51447382     iterations=     6 aa     -1.78645        0.453194       -0.556289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21435685     iterations=     9 aa      2.75891       -0.327897         1.06297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16851069     iterations=     9 aa     0.908951        0.458142E-01    0.715123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16851069     iterations=     9 aa     0.672322        0.960868         2.36775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31534248     iterations=     8 aa      1.22388        -1.29675       -0.708842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58651758     iterations=    16 aa      1.78561        0.898028        -1.32884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58651758     iterations=    12 aa    -0.915322        -1.09341       -0.918780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97625312     iterations=     7 aa     -1.76992        0.864977        -1.73882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62195310     iterations=    25 aa     -2.07210         1.13367        0.441558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74976523     iterations=    14 aa     0.838064        0.460533       -0.625637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39641481     iterations=    16 aa     -2.25191         1.54800        0.207161    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08595882     iterations=    13 aa    -0.951448        0.472760        0.563796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45977194     iterations=     8 aa    -0.647724        -2.24570         1.03405    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08595882     iterations=    11 aa    -0.788221E-01     1.13447        -1.31300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97166279     iterations=    18 aa     0.919216         2.12301       -0.332670E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50391948     iterations=    10 aa    -0.591336        0.257015        0.560755    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.08595882     iterations=    14 aa     0.524965         1.21249        -2.14007    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08595882     iterations=    17 aa     0.134669        -2.21839       -0.862614    
guidesymopt> BEST orientation guidesym value     -21.08595882     for aa     0.5249645369         1.212490305        -2.140066772     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2965540     RMS=    0.7068900324E-02
guidesymcheck> mean and sd:         0.3968368306        0.3003713251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4865013150        1.4865013150       -3.4956543208
guidesymcheck> mean and sd:         0.4292923629        0.3330748460 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4463867517        2.9328880667       -3.4956543208
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65518 E=    -120.099178984755     steps=   74 RMS= 0.70485E-02 Markov E=    -120.296553961493     t=     3948.9
guidesymopt> initial guidesym value for identity orientation=    -20.36600515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19118545    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25036464     iterations=     6 aa     -1.40512        -1.09504        -1.77887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27304266     iterations=     8 aa      1.56451         1.83918       -0.284333    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24947910     iterations=    18 aa     -1.10897        0.602747        -2.10857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07788255     iterations=    11 aa     0.966101        0.198865        -1.11691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51569784     iterations=    20 aa      1.09467         2.64064       -0.675012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07788255     iterations=    11 aa     0.858921        0.407251       -0.675932    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24947910     iterations=    12 aa     0.603554         2.13542        0.708614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36128836     iterations=    10 aa     0.872122E-01   -0.123526       -0.815867    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84350090     iterations=    11 aa     -1.90292         1.33050        0.261077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07788255     iterations=    13 aa     0.335073E-01     1.01256         1.34494    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24947910     iterations=    13 aa     -1.02639        0.982671        -2.54919    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.24947910     iterations=    15 aa     -1.05777       -0.111308        -1.04580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30712822     iterations=    10 aa     -1.38469        0.698339         1.57561    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07788255     iterations=    11 aa     0.563584        0.743230        0.211421    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84350090     iterations=     7 aa    -0.516183       -0.929709        -2.24678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36454905     iterations=     7 aa    -0.422712       -0.187406        -1.80243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78372895     iterations=    11 aa     -1.76547         1.12232        0.309481    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.24947910     iterations=    17 aa    -0.790378E-01    -1.12050         1.48653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07788255     iterations=    11 aa     0.712094        0.602046       -0.196584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70714267     iterations=     9 aa     0.334311         1.66427         2.06042    
guidesymopt> BEST orientation guidesym value     -21.24947910     for aa     0.6035536001         2.135422907        0.7086142890     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0991790     RMS=    0.7048515618E-02
guidesymcheck> mean and sd:         0.4048764189        0.3537460261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.1199319937        2.1199319937       -3.3458984883
guidesymcheck> mean and sd:         0.4013178766        0.3401355603 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5914966221        2.7548202869       -3.3252372508
      47        1.6623177126        3.7822497064       -3.3458984883
guidesymcheck> suggest replacing atom       47 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65519 E=     -119.8594201338 steps=   63 RMS= 0.66858E-02                               t=     3949.0
guidesymcheck> suggest replacing atom        9 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65520 E=     -119.5390362146 steps=   65 RMS= 0.59784E-02                               t=     3949.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65521 E=    -119.912558467740     steps=  102 RMS= 0.77431E-02 Markov E=    -120.099178984755     t=     3949.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65522 E=    -119.820455837552     steps=   92 RMS= 0.64499E-02 Markov E=    -120.099178984755     t=     3949.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65523 E=    -119.531833876660     steps=  162 RMS= 0.69416E-02 Markov E=    -120.099178984755     t=     3949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65524 E=    -119.664041628144     steps=   68 RMS= 0.64645E-02 Markov E=    -120.099178984755     t=     3949.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65525 E=    -119.820294020845     steps=   93 RMS= 0.78585E-02 Markov E=    -120.099178984755     t=     3949.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65526 E=    -120.156901680608     steps=  145 RMS= 0.75934E-02 Markov E=    -120.099178984755     t=     3949.4
guidesymopt> initial guidesym value for identity orientation=    -20.37854460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36504515    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36504515     iterations=    14 aa     -1.41399        -2.15197        -1.43138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43861271     iterations=     8 aa     0.794507       -0.131504        0.450772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39174361     iterations=    11 aa     -2.15218        -1.79416       -0.376789E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88815381     iterations=    17 aa     0.257913       -0.790174       -0.773166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11619542     iterations=    13 aa     -2.40224        0.519635        -1.07157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72272824     iterations=    11 aa      1.74475         2.39171        0.987236    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36504515     iterations=    10 aa     -1.18666       -0.536464         2.14456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49607894     iterations=     9 aa      1.73029         1.28526       -0.772319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59786760     iterations=     7 aa      1.28363        -2.30996         1.84868    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45705581     iterations=    10 aa    -0.787416E-01    0.761967E-01     2.42990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30567540     iterations=     9 aa    -0.412928E-01     1.81892       -0.123848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50110639     iterations=     6 aa    -0.192252        0.519998        -2.90709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50110639     iterations=    11 aa      2.40248         1.39073        0.137191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39174361     iterations=    13 aa     0.156144        0.309512        0.654172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50698886     iterations=    15 aa     0.738440         1.43096         1.67595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50698886     iterations=    11 aa     -1.10982        -1.61413         1.26784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11619542     iterations=    13 aa     0.864681        0.411856       -0.708076    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.55667491     iterations=     8 aa    -0.739918       -0.659824        0.953121E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.36504515     iterations=    15 aa     -1.32557        -2.17852        -1.40679    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.55667491     iterations=    14 aa    -0.311490       -0.999631         1.08183    
guidesymopt> BEST orientation guidesym value     -21.55667491     for aa    -0.7399175871       -0.6598239623        0.9531214916E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1569017     RMS=    0.7593354863E-02
guidesymcheck> mean and sd:         0.3592768258        0.3386254952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7475342845        1.7475342845       -3.4220302912
guidesymcheck> mean and sd:         0.3613808709        0.3388306342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.7862733006        2.9654125297       -3.7278814109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65527 E=    -120.156311340011     steps=   64 RMS= 0.76311E-02 Markov E=    -120.156901680608     t=     3949.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65528 E=    -118.641787529659     steps=   89 RMS= 0.60442E-02 Markov E=    -120.156311340011     t=     3949.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65529 E=    -118.811677574091     steps=  133 RMS= 0.60561E-02 Markov E=    -120.156311340011     t=     3949.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65530 E=    -119.393753825488     steps=  231 RMS= 0.73588E-02 Markov E=    -120.156311340011     t=     3949.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65531 E=    -120.157829957835     steps=   63 RMS= 0.53023E-02 Markov E=    -120.156311340011     t=     3949.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65532 E=    -118.509471471121     steps=   82 RMS= 0.75801E-02 Markov E=    -120.157829957835     t=     3949.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65533 E=    -119.704802165892     steps=  111 RMS= 0.70796E-02 Markov E=    -120.157829957835     t=     3949.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65534 E=    -120.126527561183     steps=   88 RMS= 0.58681E-02 Markov E=    -120.157829957835     t=     3949.9
guidesymopt> initial guidesym value for identity orientation=    -20.18896310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24030093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64763772     iterations=    10 aa      2.23617       -0.182880        -2.04956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34306286     iterations=    10 aa     -3.03068       -0.403842        -1.18251    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.24030093     iterations=    12 aa     0.230470         1.18244        -1.77390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46672400     iterations=     9 aa    -0.602048        -2.26154        -1.83098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23241007     iterations=    11 aa     -1.39063        -1.35205       -0.656319    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64763772     iterations=     9 aa    -0.707028         1.58297        0.867444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43648475     iterations=     8 aa     -1.28161        0.111388       -0.552116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36521875     iterations=     7 aa    -0.160651        -1.15202        -2.55574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88519623     iterations=    15 aa     0.687769         2.45448       -0.946110    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24030093     iterations=    12 aa      1.65244         2.36165         1.61305    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02116144     iterations=    21 aa      1.06219        0.287012E-01    -1.50194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71010467     iterations=    14 aa     0.142039        -1.11075        -1.11947    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48532451     iterations=    11 aa    -0.892050        -1.79327         1.51593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43648475     iterations=     8 aa     -1.26013       -0.153053       -0.195115    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36521875     iterations=     6 aa     -1.66652         1.65138       -0.465522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02116144     iterations=    23 aa      1.07587       -0.205122E-01    -1.58476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66551300     iterations=    11 aa    -0.526593        0.341546        0.233279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71010467     iterations=    19 aa      1.22163        0.269254         1.85176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48532451     iterations=    19 aa     -1.31897         1.34251        -1.19172    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32147525     iterations=     7 aa     -2.38475       -0.239539        -2.01227    
guidesymopt> BEST orientation guidesym value     -21.24030093     for aa     0.2304696350         1.182435564        -1.773895853     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1265276     RMS=    0.5868121698E-02
guidesymcheck> mean and sd:         0.3863326763        0.3013558443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3717990979        1.3717990979       -3.5304067535
guidesymcheck> mean and sd:         0.3867749942        0.2946519114 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5476220036        2.0017145964       -3.6289806332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65535 E=    -120.018536193965     steps=   81 RMS= 0.58607E-02 Markov E=    -120.126527561183     t=     3950.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65536 E=    -119.889269614917     steps=   94 RMS= 0.76246E-02 Markov E=    -120.126527561183     t=     3950.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65537 E=    -120.113016449197     steps=   74 RMS= 0.78555E-02 Markov E=    -120.126527561183     t=     3950.1
guidesymopt> initial guidesym value for identity orientation=    -20.27299038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35316361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38932862     iterations=     8 aa     -1.42979       -0.558634        0.123257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94351208     iterations=    12 aa      1.43258        -2.16908         1.31099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49521667     iterations=    32 aa     -1.35210       -0.539904         1.25859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86474431     iterations=     9 aa    -0.444994         2.32771       -0.564057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79126277     iterations=    12 aa     0.161548         2.30999        -1.05125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38932862     iterations=    12 aa     0.882072         1.49130         1.12785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53640193     iterations=    12 aa     0.179623         1.53300        0.187826    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.39190444     iterations=     7 aa      1.98075        -1.82219        -1.37435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53640193     iterations=    13 aa     0.293443         1.51271        0.688600E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31386375     iterations=    12 aa     0.264078         1.70581        -1.61261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86474431     iterations=    10 aa    -0.601731       -0.947915        -2.43025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94351208     iterations=     7 aa    -0.389630E-01     1.05476         1.41498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51957562     iterations=    12 aa     0.583988E-01     1.67596        0.136896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35796950     iterations=     9 aa      1.22879        -2.04610        0.132567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51957562     iterations=    10 aa    -0.224329        -1.44934       -0.455468E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31386375     iterations=    10 aa     -1.34034        -1.67243         2.33627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59189306     iterations=     9 aa     0.366872        -2.58437       -0.435352    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94351208     iterations=    15 aa    -0.579011        -2.15595        0.529904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27372874     iterations=    22 aa     -1.57688       -0.186430         2.37712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53726359     iterations=    15 aa    -0.703581         1.59481         2.48118    
guidesymopt> BEST orientation guidesym value     -21.39190444     for aa      1.980752903        -1.822191632        -1.374349005     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1130164     RMS=    0.7855481912E-02
guidesymcheck> mean and sd:         0.4156720844        0.3764564811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7671378180        1.7671378180       -3.8684108583
guidesymcheck> mean and sd:         0.4070141646        0.3823456351 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0769565446        3.1069175837       -3.5444005942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65538 E=    -119.622557699806     steps=   92 RMS= 0.79672E-02 Markov E=    -120.113016449197     t=     3950.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65539 E=    -119.973916630062     steps=   68 RMS= 0.62751E-02 Markov E=    -120.113016449197     t=     3950.2
guidesymopt> initial guidesym value for identity orientation=    -20.21719034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22057199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52283708     iterations=    20 aa      1.03608        -1.24193         1.45160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52283708     iterations=    11 aa     0.553205        -1.40474        0.950449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87098066     iterations=    10 aa    -0.360093E-01    -2.30354        0.761426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71021718     iterations=    11 aa     -1.72831         1.52073        0.104255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87098066     iterations=    12 aa     -2.38021        0.123253       -0.965805    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68131481     iterations=    10 aa    -0.677631       -0.176406         1.64728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87098066     iterations=    11 aa     -2.39489        0.753848        -1.18377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32220556     iterations=    12 aa      1.29887       -0.158759       -0.986302    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30353146     iterations=    12 aa    -0.883711       -0.389847       -0.513964    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87098066     iterations=    11 aa      1.10762       -0.183789        -1.86281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78612582     iterations=     9 aa     0.231656       -0.412876       -0.642763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10934424     iterations=    16 aa     -1.80480       -0.780480         1.96367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32427477     iterations=     8 aa     -1.67661        -2.43610       -0.298678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41948509     iterations=    10 aa      1.50265        -2.64850       -0.478015    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.30353146     iterations=    13 aa     -1.05698        0.565589        -2.14898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32427477     iterations=     9 aa    -0.970593E-01    0.244820        0.219823    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.30353146     iterations=     9 aa      1.28586         1.78731        0.284912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78612582     iterations=     8 aa     -2.01024        -2.31302        0.725735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87098066     iterations=    15 aa     0.289675        -2.33611        0.898863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33863908     iterations=     7 aa     -1.41053        0.463422        -2.67025    
guidesymopt> BEST orientation guidesym value     -21.30353146     for aa      1.285862028         1.787313591        0.2849123007     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9739166     RMS=    0.6275097543E-02
guidesymcheck> mean and sd:         0.3908366746        0.3211619203 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.5923178023        1.5923178023       -3.7359620857
guidesymcheck> mean and sd:         0.4050429744        0.3562307910 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9070256307        2.9335515563       -3.4551331398
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65540 E=    -119.700791285874     steps=   95 RMS= 0.70150E-02 Markov E=    -119.973916630062     t=     3950.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65541 E=    -118.753393115937     steps=  115 RMS= 0.77160E-02 Markov E=    -119.973916630062     t=     3950.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65542 E=    -119.652171625427     steps=  113 RMS= 0.76369E-02 Markov E=    -119.973916630062     t=     3950.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65543 E=    -119.882675743114     steps=   81 RMS= 0.67358E-02 Markov E=    -119.973916630062     t=     3950.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65544 E=    -118.906219724376     steps=  165 RMS= 0.60136E-02 Markov E=    -119.973916630062     t=     3950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65545 E=    -119.739324578808     steps=   82 RMS= 0.63714E-02 Markov E=    -119.973916630062     t=     3950.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65546 E=    -119.876312376413     steps=   61 RMS= 0.64318E-02 Markov E=    -119.973916630062     t=     3950.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65547 E=    -119.534045964738     steps=  150 RMS= 0.60861E-02 Markov E=    -119.973916630062     t=     3950.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65548 E=    -119.266674166826     steps=   77 RMS= 0.77534E-02 Markov E=    -119.973916630062     t=     3950.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65549 E=    -119.301446633473     steps=  125 RMS= 0.74097E-02 Markov E=    -119.973916630062     t=     3950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65550 E=    -119.441772430351     steps=   64 RMS= 0.77280E-02 Markov E=    -119.973916630062     t=     3950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65551 E=    -119.695260543055     steps=   73 RMS= 0.69323E-02 Markov E=    -119.973916630062     t=     3950.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65552 E=    -119.975559385565     steps=   60 RMS= 0.68844E-02 Markov E=    -119.973916630062     t=     3951.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65553 E=    -119.974195940302     steps=  109 RMS= 0.69757E-02 Markov E=    -119.975559385565     t=     3951.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65554 E=    -119.211891276003     steps=  128 RMS= 0.77222E-02 Markov E=    -119.974195940302     t=     3951.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65555 E=    -119.557334559684     steps=   95 RMS= 0.78236E-02 Markov E=    -119.974195940302     t=     3951.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65556 E=    -119.756158217917     steps=   72 RMS= 0.51210E-02 Markov E=    -119.974195940302     t=     3951.2
guidesymopt> initial guidesym value for identity orientation=    -20.06424401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98094223    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54093614     iterations=    11 aa    -0.824935         2.19569       -0.381278    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69257265     iterations=    12 aa     -1.12643        -3.00908        0.728120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21760332     iterations=     9 aa     -1.28501         2.68751        0.303349    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98094223     iterations=    15 aa      1.81001         1.24337       -0.130444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54093614     iterations=     9 aa    -0.395904         2.35261       -0.566889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04362441     iterations=     8 aa     -1.56225         1.16040         1.05619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14495033     iterations=     5 aa     0.194514        0.260365        -1.85035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57920226     iterations=     9 aa    -0.462682         2.04028       -0.593595    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16955798     iterations=     8 aa    -0.631798        -2.99342        0.389166E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18896623     iterations=    13 aa      1.89604        0.527004        -1.09334    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57920226     iterations=    11 aa      1.22075         2.08364        -1.40118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04680373     iterations=    11 aa      1.44913       -0.772794        0.307098    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98094223     iterations=    13 aa     0.253697        -1.11533         1.96119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27702604     iterations=     7 aa    -0.247143         1.86495        -2.00882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95970978     iterations=    11 aa     0.788290         1.35690        0.488775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91762841     iterations=     9 aa    -0.633473        0.815148       -0.262047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91762841     iterations=    10 aa      1.80969        -1.11035        0.257054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31957082     iterations=    16 aa     0.904140       -0.207280E-01    -1.03056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27625839     iterations=     7 aa      2.76739        0.480750       -0.935186E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04362441     iterations=     9 aa     -2.40128       -0.276661         1.89771    
guidesymopt> BEST orientation guidesym value     -20.98094223     for aa     0.2536966025        -1.115328925         1.961192799     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7561582     RMS=    0.5121047035E-02
guidesymcheck> mean and sd:         0.4310413216        0.3227420206 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4252419762        0.3357680086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.9284121137        2.9917301294       -3.7920483879
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65557 E=    -119.391256834410     steps=   87 RMS= 0.79545E-02 Markov E=    -119.756158217917     t=     3951.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65558 E=    -118.757908070090     steps=  159 RMS= 0.76106E-02 Markov E=    -119.756158217917     t=     3951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65559 E=    -119.756807309314     steps=   57 RMS= 0.71678E-02 Markov E=    -119.756158217917     t=     3951.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65560 E=    -119.757920644739     steps=   67 RMS= 0.61128E-02 Markov E=    -119.756807309314     t=     3951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65561 E=    -119.437539756445     steps=   64 RMS= 0.39283E-02 Markov E=    -119.757920644739     t=     3951.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65562 E=    -118.866166520170     steps=  161 RMS= 0.60088E-02 Markov E=    -119.757920644739     t=     3951.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65563 E=    -118.422367000540     steps=  121 RMS= 0.74582E-02 Markov E=    -119.757920644739     t=     3951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65564 E=    -118.714995078138     steps=  107 RMS= 0.64761E-02 Markov E=    -119.757920644739     t=     3951.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65565 E=    -119.380248432591     steps=   83 RMS= 0.70272E-02 Markov E=    -119.757920644739     t=     3951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65566 E=    -117.971791769129     steps=   75 RMS= 0.74384E-02 Markov E=    -119.757920644739     t=     3951.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65567 E=    -119.067332450047     steps=  131 RMS= 0.73514E-02 Markov E=    -119.757920644739     t=     3951.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65568 E=    -118.875283110811     steps=  139 RMS= 0.71544E-02 Markov E=    -119.757920644739     t=     3952.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65569 E=    -118.831537366526     steps=  118 RMS= 0.51315E-02 Markov E=    -119.757920644739     t=     3952.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65570 E=    -119.034273355959     steps=  179 RMS= 0.66213E-02 Markov E=    -119.757920644739     t=     3952.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65571 E=    -119.216870175981     steps=   62 RMS= 0.62574E-02 Markov E=    -119.757920644739     t=     3952.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65572 E=    -120.308544326092     steps=  160 RMS= 0.72582E-02 Markov E=    -119.757920644739     t=     3952.3
guidesymopt> initial guidesym value for identity orientation=    -20.24889548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88947287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23594416     iterations=    12 aa      1.05270        -2.33674        -1.76669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35613529     iterations=    10 aa    -0.282045        0.919674        0.270635E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16421987     iterations=    10 aa     -1.83162        0.184131       -0.436081    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64833943     iterations=    11 aa      1.08083        0.244238         1.96315    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35613529     iterations=    11 aa      1.08707        0.669365        -2.36673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64833943     iterations=    10 aa     0.322334         2.36787       -0.895044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49525673     iterations=    11 aa     0.164297E-01    -2.54361       -0.596686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22551923     iterations=     6 aa    -0.680196        -1.20047         1.38136    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09707141     iterations=    16 aa      1.68782         1.46669       -0.687596E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88947287     iterations=     8 aa      2.30642        0.750623         1.16726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26166605     iterations=    12 aa      2.03457        0.965629       -0.939286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88947287     iterations=    12 aa      1.96987       -0.912179        0.390566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60918169     iterations=    17 aa      1.07975        0.231897         2.29160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34455235     iterations=     8 aa    -0.952286E-01   -0.494643        -2.01765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15654757     iterations=     9 aa    -0.403328        0.128417        -2.43045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34455235     iterations=     9 aa     0.153297       -0.409331       -0.941326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23234001     iterations=    14 aa      2.70071         1.45379        0.597924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22672562     iterations=    10 aa    -0.325199        -2.32867        -2.23673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20662771     iterations=     8 aa      1.07521        0.334351       -0.232805E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22672562     iterations=    16 aa      1.59281        0.379001        0.457483    
guidesymopt> BEST orientation guidesym value     -21.09707141     for aa      1.687820099         1.466690547       -0.6875961727E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3085443     RMS=    0.7258191332E-02
guidesymcheck> mean and sd:         0.4285199855        0.4423468659 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        2.1680038165        2.1680038165       -2.6213345200
      60        2.2332087997        2.2332087997       -3.5772194635
guidesymcheck> suggest replacing atom       60 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65573 E=     -119.9189766330 steps=   75 RMS= 0.76023E-02                               t=     3952.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65574 E=     -120.2225417994 steps=   53 RMS= 0.76627E-02                               t=     3952.4
guidesymcheck> mean and sd:         0.4169459733        0.4159239303 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        2.0178966012        4.1859004178       -3.4634639043
      60        2.2062814161        4.4394902158       -3.2140228095
guidesymcheck> suggest replacing atom       60 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65575 E=     -118.9687923636 steps=   47 RMS= 0.78713E-02                               t=     3952.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65576 E=     -120.1620967120 steps=   68 RMS= 0.74165E-02                               t=     3952.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65577 E=    -120.445140470661     steps=   70 RMS= 0.73671E-02 Markov E=    -120.308544326092     t=     3952.5
guidesymopt> initial guidesym value for identity orientation=    -20.57820231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26054966    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26054966     iterations=     7 aa     0.169299         1.20796        -1.57387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.10419921     iterations=    10 aa     0.953546       -0.118835         1.47027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63127664     iterations=     9 aa      1.73580         1.48759       -0.564263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76004338     iterations=     9 aa    -0.775678       -0.973294        0.994069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52176091     iterations=     8 aa      1.75011         2.26466        0.445945    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47935948     iterations=     8 aa      1.08736        -1.44934        -1.27693    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81999170     iterations=    11 aa     -1.60747         1.18685         1.56810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74793987     iterations=    10 aa      2.00628        -1.27053        0.853829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.10419921     iterations=    11 aa     0.176041       -0.881491       -0.859457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81999170     iterations=    10 aa      1.73121       -0.724455         2.08244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50821878     iterations=    10 aa     0.909822        -1.26506        -1.72685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47935948     iterations=    13 aa      1.55846       -0.566743       -0.425747    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43154292     iterations=     9 aa    -0.634547       -0.672937        0.126264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62707783     iterations=    12 aa    -0.200729E-01     3.08727        -1.85367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76004338     iterations=    10 aa      1.10281         1.74538        0.871255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34212863     iterations=    14 aa    -0.693484        0.904256        -1.31725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26054966     iterations=    12 aa    -0.743444        0.783017        0.268156E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43154292     iterations=     6 aa      1.89809         1.16290       -0.217040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26054966     iterations=    12 aa      2.08381       -0.500816        0.714850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93880947     iterations=     8 aa     -2.31472       -0.338867       -0.786505    
guidesymopt> BEST orientation guidesym value     -21.43154292     for aa    -0.6345471993       -0.6729367295        0.1262641611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4451405     RMS=    0.7367129561E-02
guidesymcheck> mean and sd:         0.3848020327        0.3183272506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.3706637072        1.3706637072       -3.2495126100
guidesymcheck> mean and sd:         0.3827659920        0.3262634960 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.3991998035        2.4320105596       -3.1689185875
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65578 E=    -119.776375315137     steps=  138 RMS= 0.62265E-02 Markov E=    -120.445140470661     t=     3952.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65579 E=    -120.240830881921     steps=   99 RMS= 0.78304E-02 Markov E=    -120.445140470661     t=     3952.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65580 E=    -120.518357607977     steps=   69 RMS= 0.58825E-02 Markov E=    -120.445140470661     t=     3952.7
guidesymopt> initial guidesym value for identity orientation=    -20.51860020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18557133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48815532     iterations=    10 aa     0.473753        0.337627        0.335886    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49292399     iterations=     6 aa     -1.65665        0.144701         2.03544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59601765     iterations=     7 aa     0.395215        0.663690        -2.34132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.16312366     iterations=    15 aa    -0.530632         2.26460       -0.453503    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43481264     iterations=     7 aa    -0.950560         1.05572        -2.86122    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.43481264     iterations=    12 aa    -0.738017       -0.554897       -0.218763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35359089     iterations=    10 aa      1.61285       -0.748727        -1.72977    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38436096     iterations=     9 aa     -1.22038        -1.36744         1.80938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.18557133     iterations=    10 aa      1.62571        -1.27990        0.202594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49292399     iterations=     6 aa      1.44564        -1.25343        0.856548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28835819     iterations=     8 aa     0.176876         2.02404        -1.38592    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02022859     iterations=    12 aa     -2.42598        0.692269        -1.14893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.18557133     iterations=    15 aa     -1.26480       -0.491996         2.11510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76392430     iterations=    10 aa     0.667551        -1.36485         1.04289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72772394     iterations=     8 aa     -1.53731        -1.84453       -0.877913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69145958     iterations=     9 aa      1.10342        0.100316       -0.522730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69145958     iterations=     9 aa    -0.284825         1.45764         2.39629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37854621     iterations=    13 aa    -0.486907        0.133889        -1.60505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52278568     iterations=    22 aa      1.29260        -1.05354       -0.923408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38436096     iterations=    20 aa    -0.849921         1.36070        -1.07303    
guidesymopt> BEST orientation guidesym value     -21.43481264     for aa    -0.7380166904       -0.5548970508       -0.2187630462     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5183576     RMS=    0.5882481180E-02
guidesymcheck> mean and sd:         0.3857068950        0.3243525242 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3930398305        0.3336114290 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4522946109        2.8048480271       -3.6859919866
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65581 E=    -120.146430919651     steps=   78 RMS= 0.64236E-02 Markov E=    -120.518357607977     t=     3952.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65582 E=    -119.324294654581     steps=  149 RMS= 0.66396E-02 Markov E=    -120.518357607977     t=     3952.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65583 E=    -119.279085193388     steps=  105 RMS= 0.74880E-02 Markov E=    -120.518357607977     t=     3952.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65584 E=    -120.107524387745     steps=  147 RMS= 0.61689E-02 Markov E=    -120.518357607977     t=     3953.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65585 E=    -119.299714737189     steps=   81 RMS= 0.72639E-02 Markov E=    -120.518357607977     t=     3953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65586 E=    -119.685529899743     steps=   73 RMS= 0.74117E-02 Markov E=    -120.518357607977     t=     3953.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65587 E=    -119.500980584252     steps=  107 RMS= 0.73903E-02 Markov E=    -120.518357607977     t=     3953.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65588 E=    -120.130054182117     steps=  205 RMS= 0.77285E-02 Markov E=    -120.518357607977     t=     3953.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65589 E=    -118.928767297355     steps=  133 RMS= 0.66232E-02 Markov E=    -120.518357607977     t=     3953.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65590 E=    -119.763999659962     steps=  162 RMS= 0.69327E-02 Markov E=    -120.518357607977     t=     3953.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65591 E=    -120.748349647237     steps=   78 RMS= 0.75130E-02 Markov E=    -120.518357607977     t=     3953.5
guidesymopt> initial guidesym value for identity orientation=    -20.49908148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38029260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44861959     iterations=    11 aa      1.26526        -1.94983       -0.670522    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38713553     iterations=    12 aa     -1.33267        -1.17510         1.23739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70577774     iterations=    15 aa     -1.65925        -1.09906        0.202901    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42727490     iterations=    14 aa    -0.444484         2.34505        -1.86362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44782224     iterations=     7 aa     -1.91349         1.66574       -0.721791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93976469     iterations=     8 aa      1.12910       -0.492672        -2.29186    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38029260     iterations=    12 aa     0.290971        -2.10156       -0.734170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53300294     iterations=    15 aa     -1.21496        -1.98110       -0.663215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40655502     iterations=    11 aa      1.46810        0.339736        -1.79850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93976469     iterations=    11 aa    -0.753641        -2.09324        0.412664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51736688     iterations=    10 aa     0.361407E-01   -0.182785E-01     1.54858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38747432     iterations=     8 aa    -0.131285         3.05852        0.751453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93976469     iterations=    15 aa     -2.18294       -0.621711       -0.635624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.24114818     iterations=    10 aa      2.37079       -0.462362       -0.960637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48303771     iterations=    13 aa      1.16141        -1.96460        0.180571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03036272     iterations=     6 aa     0.759373       -0.453823        0.749776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25639172     iterations=    14 aa     0.646003         1.22716        -1.30594    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93976469     iterations=    11 aa      1.12589       -0.374412        -2.13584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38713553     iterations=    17 aa      1.21595         1.17232         1.35390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46368969     iterations=    10 aa     0.147528        -1.18549       -0.765800E-01
guidesymopt> BEST orientation guidesym value     -21.38029260     for aa     0.3900810484E-01     1.207865547        -1.362810677     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7483496     RMS=    0.7513004389E-02
guidesymcheck> mean and sd:         0.4203544284        0.3501922035 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.5405208751        1.5405208751       -3.8535938665
      52        1.5774684198        1.5774684198       -3.6427770865
guidesymcheck> suggest replacing atom       52 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65592 E=     -120.5875335340 steps=   68 RMS= 0.64359E-02                               t=     3953.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65593 E=     -120.3284743148 steps=  130 RMS= 0.70248E-02                               t=     3953.6
guidesymcheck> mean and sd:         0.4041697234        0.3068340924 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65594 E=    -120.190547138983     steps=  216 RMS= 0.79639E-02 Markov E=    -120.748349647237     t=     3953.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65595 E=    -120.751433370321     steps=   61 RMS= 0.75276E-02 Markov E=    -120.748349647237     t=     3953.8
guidesymopt> initial guidesym value for identity orientation=    -20.53289663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42165186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03971058     iterations=    10 aa      1.63445         2.08179        -1.18291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42353912     iterations=    17 aa     0.346864        0.839851         2.12463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34162463     iterations=    10 aa    -0.970115        -1.64624         1.67927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78553728     iterations=    15 aa    -0.884427         1.55173         1.00318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78553728     iterations=     6 aa     -1.38058       -0.852583        -1.37030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16653410     iterations=    12 aa     0.747523        -1.92368         2.21891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94295507     iterations=    12 aa      2.50987        -1.50439         1.45841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.23036068     iterations=     7 aa    -0.656764       -0.646647        0.682975E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03971058     iterations=    19 aa      1.09394        0.510648         2.54726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03971058     iterations=    12 aa     -2.52254       -0.477498         1.08954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03971058     iterations=    14 aa    -0.630039         2.20549       -0.353461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27403085     iterations=    10 aa    -0.996462       -0.629122         1.31203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23036068     iterations=     7 aa      2.24023        0.454891       -0.583882    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44850893     iterations=     9 aa     0.870235        -2.59086       -0.107866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94295507     iterations=     7 aa     -1.20342        0.846692         2.91532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78553728     iterations=     9 aa    -0.929653         1.53524         1.04082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78553728     iterations=    13 aa     -2.09040        0.409086        -2.37671    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03971058     iterations=    14 aa     0.968722       -0.119673         1.54835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94295507     iterations=    11 aa    -0.538635         1.03078         2.12143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42353912     iterations=    16 aa     -2.33834       -0.596969        0.179711    
guidesymopt> BEST orientation guidesym value     -21.42165186     for aa     0.6765204366E-01     1.214171210        -1.396723607     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7514334     RMS=    0.7527596139E-02
guidesymcheck> mean and sd:         0.4256580313        0.3545878104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6592251564        1.6592251564       -3.8511044201
guidesymcheck> mean and sd:         0.4054172104        0.3109145084 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65596 E=    -120.626216320451     steps=   81 RMS= 0.39611E-02 Markov E=    -120.751433370321     t=     3953.9
guidesymopt> initial guidesym value for identity orientation=    -20.51878989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63263865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26669419     iterations=     7 aa     -1.38007        -2.06745        -1.48703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81807121     iterations=    10 aa    -0.939112        0.983434         2.66835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37679252     iterations=    12 aa     0.742598        0.174380        0.270851E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57428527     iterations=     7 aa     0.267948E-01   -0.462968        -1.57974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40342904     iterations=     9 aa    -0.802395E-01   -0.343524       -0.492243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97982325     iterations=    18 aa     0.448497         2.34428       -0.777826    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.26669419     iterations=    21 aa      2.14711       -0.231657        0.872511    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26669419     iterations=    14 aa      1.36443        -1.51469       -0.170160E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.46262215     iterations=    11 aa     -1.00150        0.793295        -2.55774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97982325     iterations=    17 aa     -1.36680         1.79812        0.852596E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27402468     iterations=    10 aa    -0.613642        -1.76998         1.95082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25345050     iterations=    10 aa      1.00282        -2.72334       -0.548995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32686759     iterations=    11 aa    -0.460390        -1.33569         1.72541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29309431     iterations=    12 aa      2.06367        0.161761        -1.27680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81807121     iterations=     7 aa     -1.79027        -1.29964       -0.241607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32686759     iterations=    10 aa     -1.21320       -0.753708E-01   -0.298634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.26669419     iterations=    22 aa     0.345777        -2.08950       -0.717099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40342904     iterations=    11 aa      1.61176         2.34236       -0.292173    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76431100     iterations=    15 aa    -0.152183        0.816276        -1.47749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92078810     iterations=    11 aa     -1.35668         1.71324       -0.712015E-01
guidesymopt> BEST orientation guidesym value     -21.46262215     for aa     -1.001495881        0.7932948213        -2.557743790     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6262163     RMS=    0.3961132738E-02
guidesymcheck> mean and sd:         0.3917592799        0.3529295844 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.5144840629        1.5144840629       -3.3955308691
guidesymcheck> mean and sd:         0.3826421948        0.3362839012 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.3950879975        2.9095720604       -3.3955308691
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65597 E=    -120.352565383938     steps=   65 RMS= 0.74258E-02 Markov E=    -120.626216320451     t=     3954.0
guidesymopt> initial guidesym value for identity orientation=    -20.65597249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67476699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69273005     iterations=    12 aa     -1.70899         1.75208        -1.55196    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92526028     iterations=    11 aa     0.480655       -0.848743       -0.504365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61976243     iterations=    10 aa    -0.260772        -2.25547       -0.141735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35950089     iterations=    11 aa    -0.130334        -2.12935         2.23568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69273005     iterations=     9 aa     0.487395         1.11962         1.07840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67476699     iterations=     9 aa     0.465783E-01    0.328384E-02     1.57654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69273005     iterations=    13 aa     0.969975        0.624179        0.416010E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61610881     iterations=    11 aa     0.210454        -2.29568        0.204303    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.75117609     iterations=     9 aa      1.84755         1.26098       -0.164828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66906221     iterations=     8 aa     -1.17747       -0.493886         2.83318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92526028     iterations=    28 aa     -1.74791         1.30608        0.159132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92526028     iterations=    12 aa    -0.517732         2.18788       -0.621668    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.75117609     iterations=    12 aa      1.86161         1.24149       -0.176492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61987478     iterations=    11 aa     -2.15517         1.94159        0.459336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.25061809     iterations=    12 aa      1.41653         2.70895         1.71406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67476699     iterations=     8 aa     0.404059E-01   -0.146509E-01    0.740217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.25061809     iterations=     9 aa      1.91246       -0.871820        0.505428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50465909     iterations=     8 aa     0.992002E-01    0.947915         2.23355    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.75117609     iterations=     8 aa      2.22687        0.537656       -0.550153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67476699     iterations=    10 aa     0.474500E-01    0.862404E-02     1.79530    
guidesymopt> BEST orientation guidesym value     -21.75117609     for aa      2.226873185        0.5376558278       -0.5501526899     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3525654     RMS=    0.7425797592E-02
guidesymcheck> mean and sd:         0.3485599751        0.3388820756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5415309638        1.5415309638       -3.0926802764
guidesymcheck> mean and sd:         0.3563035446        0.3386317980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65598 E=    -119.266459667821     steps=  190 RMS= 0.73500E-02 Markov E=    -120.352565383938     t=     3954.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65599 E=    -120.350079961444     steps=  134 RMS= 0.68251E-02 Markov E=    -120.352565383938     t=     3954.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65600 E=    -120.034220306716     steps=  112 RMS= 0.68399E-02 Markov E=    -120.350079961444     t=     3954.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65601 E=    -119.295299524968     steps=  132 RMS= 0.71626E-02 Markov E=    -120.350079961444     t=     3954.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65602 E=    -120.291086278786     steps=  138 RMS= 0.74742E-02 Markov E=    -120.350079961444     t=     3954.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65603 E=    -120.239043276152     steps=  146 RMS= 0.66343E-02 Markov E=    -120.350079961444     t=     3954.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65604 E=    -120.329077027760     steps=   73 RMS= 0.66700E-02 Markov E=    -120.350079961444     t=     3954.5
guidesymopt> initial guidesym value for identity orientation=    -20.63173495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64188447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29278583     iterations=    11 aa     0.708873        -1.40281       -0.279362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47979471     iterations=    10 aa     -1.31433        0.293190E-02   -0.402442    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04514846     iterations=    13 aa    -0.636843        -2.30755        -1.03808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27602944     iterations=    12 aa      2.58005        0.593405        0.287922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42745761     iterations=     7 aa      1.28235        0.855706E-01    0.442399    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04514846     iterations=     7 aa     -1.46241        -2.12766        -1.30886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47979471     iterations=    10 aa      1.51260        -1.42073        -1.32188    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64188447     iterations=    20 aa      3.04822        0.756775       -0.352789E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19345527     iterations=     8 aa      1.76935        -2.07552         1.48350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04514846     iterations=     9 aa     -1.11500       -0.912718E-01     1.73315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42745761     iterations=     7 aa     -1.56046         1.10241       -0.581456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42745761     iterations=     9 aa     0.542423         2.49136        -1.88343    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43275921     iterations=    11 aa    -0.900617        -2.05010         1.82790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64188447     iterations=    14 aa    -0.387194        -3.13898        0.117771E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04514846     iterations=    13 aa     -1.15345       -0.348136         2.10408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64188447     iterations=     7 aa      2.12885         2.29267       -0.288684E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14340188     iterations=     9 aa     -2.31712       -0.313852E-01    0.855024    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.48403374     iterations=     7 aa    -0.395605       -0.841223        0.763050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04514846     iterations=     8 aa    -0.334855        0.928729       -0.652146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42745761     iterations=     7 aa     -1.16937        -1.90748         1.54755    
guidesymopt> BEST orientation guidesym value     -21.48403374     for aa    -0.3956054310       -0.8412225679        0.7630501682     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3290770     RMS=    0.6669950382E-02
guidesymcheck> mean and sd:         0.4362754753        0.4756275307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.7957382417        2.7957382417       -3.6128171604
guidesymcheck> mean and sd:         0.3887588120        0.3556606502 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65605 E=    -120.316834882890     steps=   80 RMS= 0.68919E-02 Markov E=    -120.329077027760     t=     3954.6
guidesymopt> initial guidesym value for identity orientation=    -20.55612353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69420252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40866814     iterations=    12 aa    -0.134232        -1.49762       -0.284389    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20812350     iterations=    14 aa     -2.29162        -1.13262         1.26965    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41749540     iterations=     9 aa     -1.46888         2.51242        0.501360    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26043688     iterations=     8 aa      1.07022       -0.490811E-01    -1.37729    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56723436     iterations=    20 aa      1.42852         1.34774        0.759385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51227270     iterations=    18 aa     0.255817        0.335376        -2.16783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24008127     iterations=     8 aa     -1.66233         1.77760        0.655127    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47102119     iterations=    11 aa     0.175186         1.78135         2.63534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31764542     iterations=    10 aa     0.802562        -2.68691        -1.23517    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20812350     iterations=    12 aa      1.09151        0.122773         1.65937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50348223     iterations=     9 aa     -1.60854        0.448380       -0.154951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.20812350     iterations=     9 aa     -2.26916        -1.22765         1.29593    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50266470     iterations=    19 aa    -0.657281         2.46014         1.10911    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.50266470     iterations=    12 aa     0.419614E-01    -1.02398         1.69837    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55372402     iterations=    11 aa      1.14192         1.34956       -0.590338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52618146     iterations=     9 aa     -1.37234        -2.49350        0.699214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41779187     iterations=    12 aa    -0.635809        -1.45299        0.190527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20812350     iterations=    18 aa      2.28969         1.75744        -1.49694    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.20812350     iterations=    11 aa     0.254990         2.34572       -0.951278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04963495     iterations=    10 aa     0.100033        -2.25719       -0.697235    
guidesymopt> BEST orientation guidesym value     -21.50266470     for aa     0.4196136607E-01    -1.023980562         1.698369100     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3168349     RMS=    0.6891889652E-02
guidesymcheck> mean and sd:         0.4143940538        0.4273395861 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.1994106685        2.1994106685       -3.5742779430
guidesymcheck> mean and sd:         0.3995144293        0.3779103551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5773190931        2.0028049130       -2.7909238079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65606 E=    -119.956139737234     steps=  166 RMS= 0.70938E-02 Markov E=    -120.316834882890     t=     3954.7
guidesymopt> initial guidesym value for identity orientation=    -20.35662206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48601601    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69301576     iterations=    13 aa     -1.19830        -1.02007        -2.95616    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97904342     iterations=    15 aa    -0.521386        -2.21765        0.640877    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57749293     iterations=    19 aa    -0.744216        -2.20231        0.951406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28542992     iterations=    14 aa     0.198820        -1.29215        0.765579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34522228     iterations=    12 aa     -1.47960         1.11723         1.76169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50022475     iterations=     8 aa      1.11783        0.448562        0.318023E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97904342     iterations=     8 aa     -2.02636       -0.917805       -0.365510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10657483     iterations=     9 aa      2.25885       -0.721390       -0.367108    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79284353     iterations=     9 aa     -1.71492        0.963370        0.417650    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97904342     iterations=    10 aa    -0.777975        -2.10986        0.511511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42509014     iterations=    10 aa    -0.156670       -0.185232        0.717158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69301576     iterations=    11 aa     -1.82545         1.18380        0.197919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69301576     iterations=    18 aa    -0.885403         2.02170       -0.464862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50022475     iterations=     8 aa      1.23159       -0.303578E-01   -0.678251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57749293     iterations=    15 aa    -0.703218        -2.22440        0.970761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03723391     iterations=     8 aa    -0.877582       -0.680893        -1.47952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81441300     iterations=    19 aa    -0.560515        0.853889       -0.326594E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97904342     iterations=    11 aa      1.03161       -0.823117        -2.56706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80228260     iterations=    10 aa      1.03621         2.02820        0.357481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69301576     iterations=    13 aa      1.86545         2.04727        -1.46422    
guidesymopt> BEST orientation guidesym value     -20.97904342     for aa     -2.026356941       -0.9178053421       -0.3655098146     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9561397     RMS=    0.7093774279E-02
guidesymcheck> mean and sd:         0.4484901946        0.3229254694 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5377730206        1.5377730206       -3.6525336313
guidesymcheck> mean and sd:         0.4317945008        0.3100778236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.7784389174        2.4822521514       -3.3832454013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65607 E=    -119.867012243441     steps=  108 RMS= 0.75290E-02 Markov E=    -119.956139737234     t=     3954.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65608 E=    -119.519862568386     steps=   78 RMS= 0.74874E-02 Markov E=    -119.956139737234     t=     3954.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.63058286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04237725    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74083576     iterations=     7 aa     -1.03217       -0.818707        -2.14865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77984100     iterations=     9 aa     -2.80032        0.212264       -0.754570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94754701     iterations=    22 aa      2.08365         1.95479         1.72229    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68958563     iterations=    10 aa      1.53696        -2.65433       -0.474421E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86482210     iterations=    12 aa      1.81343        -1.18890       -0.154523E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65073549     iterations=    11 aa    -0.329256       -0.180053       -0.471910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65007107     iterations=    14 aa      1.54129       -0.219665       -0.302011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86482210     iterations=    10 aa     0.173513         1.19165        -2.07630    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10698962     iterations=    11 aa     -1.02972        0.193191        -1.62787    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74083576     iterations=    11 aa     0.519025         2.10725       -0.652998    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71774537     iterations=    10 aa      1.31463       -0.198129       -0.737252    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10698962     iterations=    15 aa      2.17060        -1.44709        -1.24737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85650479     iterations=    11 aa     0.838930E-01   -0.833666        -1.01569    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10698962     iterations=    11 aa     -1.03720        0.388045        -1.93694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45723510     iterations=    10 aa      1.96516        -1.91893       -0.607444    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65007107     iterations=     7 aa      1.54505        0.113303        0.376644E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55413908     iterations=    19 aa    -0.418532        0.221991E-01    0.533262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49484408     iterations=    11 aa     -1.88474       -0.111095       -0.757875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74083576     iterations=    10 aa    -0.408171        -1.04361        -1.23293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68958563     iterations=    10 aa      3.00608        0.711669        0.957729E-01
guidesymopt> BEST orientation guidesym value     -21.10698962     for aa     -1.029721770        0.1931912268        -1.627873178     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5198626     RMS=    0.7487380451E-02
guidesymcheck> mean and sd:         0.4468351566        0.3271284164 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4326106228        0.3152666670 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.6283266984        2.3409993323       -3.7026273972
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65609 E=    -119.042278957895     steps=  138 RMS= 0.74578E-02 Markov E=    -119.519862568386     t=     3955.0
guidesymopt> initial guidesym value for identity orientation=    -20.60154952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78645475    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34854551     iterations=    10 aa     0.999734         1.00557       -0.113586    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60755536     iterations=    13 aa     -1.00815        -1.68220        0.666026    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60755536     iterations=    10 aa      1.19893        -1.00012        -2.06509    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81001053     iterations=    16 aa    -0.228026         1.11076       -0.691868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57387031     iterations=     8 aa     0.173300        -1.43283        0.756198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64983779     iterations=    13 aa    -0.115749       -0.277962        0.823153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43431609     iterations=    10 aa     0.697101         1.35048       -0.741294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75600221     iterations=    14 aa     -1.01927        0.209847         1.25247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41887070     iterations=    13 aa      1.53185         1.63474       -0.799230    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95445574     iterations=    11 aa     -1.73564         1.38422        0.741656E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58891786     iterations=    12 aa      1.10620         1.78084         1.21777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57387031     iterations=    10 aa      1.84690        0.601992        -1.30119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62294287     iterations=    11 aa    -0.298233E-01   -0.425204E-01    -2.35593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68403251     iterations=    15 aa      2.18170       -0.138163        0.493757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33744800     iterations=    10 aa     -2.23042        -1.89648        0.395112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64703362     iterations=    11 aa      1.48207       -0.811937       -0.901877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49941801     iterations=     6 aa    -0.951495        0.715948       -0.778618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43431609     iterations=     8 aa      1.61358        -1.03104         1.48234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52174862     iterations=     8 aa    -0.894894         2.35264        0.715813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86258714     iterations=     7 aa     0.223515        -2.48305        0.695063    
guidesymopt> BEST orientation guidesym value     -20.95445574     for aa     -1.735636122         1.384221114        0.7416564399E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.0422790     RMS=    0.7457790175E-02
guidesymcheck> mean and sd:         0.4651364160        0.3530227450 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6135158182        1.6135158182       -3.2139245316
      54        1.7249009928        1.7249009928       -3.6355880527
guidesymcheck> suggest replacing atom       54 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65610 E=     -119.2363354652 steps=  112 RMS= 0.73127E-02                               t=     3955.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65611 E=     -118.5570563659 steps=   98 RMS= 0.63557E-02                               t=     3955.1
guidesymcheck> mean and sd:         0.5119885544        0.3986750867 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.8817697913        2.0794639287       -3.0800835960
guidesymcheck> new minimum improves the energy from     -119.0422790     to     -119.2363355    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65612 E=    -119.465960814297     steps=  138 RMS= 0.57850E-02 Markov E=    -119.236335465210     t=     3955.2
guidesymopt> initial guidesym value for identity orientation=    -20.42227300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47610407    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89021312     iterations=    18 aa     0.961061         1.14068        -2.34546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87945368     iterations=    13 aa     -1.15458        -1.94984        0.387956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29469299     iterations=    17 aa      1.34765        0.924552        -1.49769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10467719     iterations=    11 aa      2.19413        -1.04016        -2.15988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21530879     iterations=    14 aa     -1.86982        0.919686         1.70321    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89021312     iterations=    14 aa     0.506477E-01     1.19812        -1.24203    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29469299     iterations=    11 aa     -2.27936       -0.110496        -1.99698    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11743772     iterations=    11 aa     0.581607        -2.48835        0.228053    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93367495     iterations=    10 aa      1.20371         1.91457        0.300303    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87945368     iterations=    18 aa     -2.33000        0.843359        -1.02786    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89021312     iterations=     7 aa     -1.13719        0.326401         1.12800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84991060     iterations=    11 aa    -0.700345        0.493916        0.420705    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87945368     iterations=    17 aa     -1.65744        -1.50376        0.660514E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39191922     iterations=    14 aa      1.75016       -0.821441       -0.632404    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23550914     iterations=    13 aa    -0.863848        -1.46106       -0.511505    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93367495     iterations=    14 aa      2.39116       -0.294443       -0.873435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21530879     iterations=    21 aa    -0.126746         1.71332        0.272801    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87945368     iterations=    12 aa    -0.750324        -2.18309        0.599234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91885313     iterations=     8 aa      1.53770         1.45648         1.86109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38711803     iterations=     7 aa      1.53153        0.721431        0.618471    
guidesymopt> BEST orientation guidesym value     -20.93367495     for aa      1.203712855         1.914569360        0.3003025285     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4659608     RMS=    0.5785003609E-02
guidesymcheck> mean and sd:         0.4445636274        0.3226403766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4496735418        1.4496735418       -3.7944696957
guidesymcheck> mean and sd:         0.4331050513        0.3243378134 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.4874734562        2.9371469980       -3.7944696957
      45        1.4954896577        2.1329175888       -3.4962027403
guidesymcheck> suggest replacing atom       45 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65613 E=     -119.5145592443 steps=   96 RMS= 0.61632E-02                               t=     3955.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65614 E=     -118.8674194162 steps=   76 RMS= 0.76412E-02                               t=     3955.3
guidesymcheck> new minimum improves the energy from     -119.4659608     to     -119.5145592    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65615 E=    -118.665013151572     steps=  102 RMS= 0.66417E-02 Markov E=    -119.514559244307     t=     3955.4
guidesymopt> initial guidesym value for identity orientation=    -20.37507625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52714078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11893394     iterations=    12 aa    -0.948134       -0.159299       -0.949353    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93940115     iterations=    12 aa    -0.540816        -1.05562        -2.31113    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11893394     iterations=    14 aa     -1.02676        0.264662        -1.71263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40042245     iterations=    13 aa     0.779358       -0.779967        0.881022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25261027     iterations=     9 aa     0.548643        0.343114        -1.94549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84837724     iterations=     7 aa      2.33436       -0.628477        0.603872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41061692     iterations=     9 aa     0.531615         1.42945       -0.696570    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11893394     iterations=    17 aa     0.144562        -1.08301         1.87862    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11893394     iterations=    14 aa    -0.999878        0.360937E-01    -1.32073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93940115     iterations=    14 aa    -0.705874         2.17037       -0.515303    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70568057     iterations=    11 aa    -0.443359       -0.529595       -0.363385    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79448434     iterations=     9 aa      1.88662       -0.917657        0.578380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07597970     iterations=    10 aa    -0.941516        -1.97951        0.481315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93940115     iterations=    12 aa     -1.42506         1.71929       -0.110832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47787266     iterations=     8 aa      1.47463       -0.669293       -0.699413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84837724     iterations=    20 aa      2.53171        0.220238        0.898718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07597970     iterations=    18 aa     0.523487        0.857988        0.577464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17566195     iterations=     7 aa     -1.74322        0.486567         1.29899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39925507     iterations=    10 aa    -0.117756        -1.23394        -1.12809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91200634     iterations=     9 aa     -1.60165        -2.25223         1.60964    
guidesymopt> BEST orientation guidesym value     -21.11893394     for aa    -0.9998780797        0.3609367539E-01    -1.320733547     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5145592     RMS=    0.6641711213E-02
guidesymcheck> mean and sd:         0.4247531911        0.3094883401 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5676239098        1.5676239098       -3.2084113994
guidesymcheck> mean and sd:         0.4636061320        0.3680663860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.8186309337        2.1076604691       -2.3599433292
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65616 E=    -119.512803676632     steps=  100 RMS= 0.78097E-02 Markov E=    -119.514559244307     t=     3955.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65617 E=    -119.414938495933     steps=  102 RMS= 0.78502E-02 Markov E=    -119.512803676632     t=     3955.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65618 E=    -119.397417964286     steps=   99 RMS= 0.76502E-02 Markov E=    -119.512803676632     t=     3955.6
guidesymopt> initial guidesym value for identity orientation=    -20.61278812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62203721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88799723     iterations=     9 aa      1.07374        -1.19983        -2.26392    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21039122     iterations=    10 aa    -0.781890        -2.15086        -1.16050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49538090     iterations=    11 aa      1.36255       -0.934251         1.50232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78618909     iterations=    24 aa    -0.703995         1.53523        -1.74687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49538090     iterations=     8 aa     -2.36325       -0.108032         2.10498    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29864377     iterations=    10 aa     -1.96827       -0.749825       -0.483844    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29864377     iterations=    15 aa      1.11979        -2.20683         1.40748    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56789880     iterations=    13 aa    -0.718135         1.26695        -3.03827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78618909     iterations=    13 aa    -0.846998         1.39238        -1.57286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66830087     iterations=    12 aa      1.40726        0.105133       -0.648237E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34055624     iterations=     5 aa     0.919848        0.866655         1.77043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10785063     iterations=    12 aa     0.969458       -0.191553E-01     1.35847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78618909     iterations=    24 aa      1.72245       -0.246321E-01    0.487082E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34055624     iterations=    17 aa     0.985122         2.62285        -1.66958    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.56789880     iterations=    20 aa     0.588556        -3.18852        -1.38207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44057749     iterations=     7 aa     0.845599E-01    0.307820         1.01619    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.21039122     iterations=    15 aa      2.31770        0.664684         1.36590    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.21039122     iterations=    16 aa    -0.438215         1.00759       -0.417426    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21039122     iterations=    15 aa     0.650186        -1.97164       -0.400598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34055624     iterations=    16 aa      1.09124        0.863084E-02    0.450849    
guidesymopt> BEST orientation guidesym value     -21.56789880     for aa     0.5885559759        -3.188520052        -1.382067257     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.3974180     RMS=    0.7650230702E-02
guidesymcheck> mean and sd:         0.4006250599        0.3521395094 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        2.0826643421        2.0826643421       -2.7889543662
guidesymcheck> mean and sd:         0.3650304994        0.2551770735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65619 E=    -118.754563877365     steps=  109 RMS= 0.69318E-02 Markov E=    -119.397417964286     t=     3955.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65620 E=    -119.574886480058     steps=   89 RMS= 0.74333E-02 Markov E=    -119.397417964286     t=     3955.8
guidesymopt> initial guidesym value for identity orientation=    -20.53131717    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06680481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50324493     iterations=     8 aa     0.438291         2.35117        0.732401    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.50324493     iterations=    15 aa      1.83044         1.35126       -0.285765E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.35433138     iterations=    11 aa     0.502511        0.946932        0.773730    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.35433138     iterations=     6 aa     -1.66884        -1.27384       -0.457264E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96588842     iterations=    12 aa    -0.140539        0.920857       -0.963743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53656228     iterations=    16 aa     0.877568        -1.30637         1.67218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01098952     iterations=    11 aa      1.03787        0.832292        -2.44905    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50324493     iterations=    10 aa     0.250405        -1.04432         2.11229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44564790     iterations=    10 aa    -0.272471         1.64332        -1.42397    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42466656     iterations=    13 aa     -1.01489        0.362591         2.41942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54359900     iterations=    10 aa     -1.75896        -1.17054        -1.28361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63273411     iterations=    12 aa    -0.709653         1.41439         1.69159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.35433138     iterations=    15 aa    -0.155577         1.22762         1.86041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68267317     iterations=    11 aa      2.27637        0.732236         1.75772    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.50324493     iterations=     9 aa      1.05342         2.06356        0.452379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73863894     iterations=    10 aa     0.531884         2.52310        -2.07011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06680481     iterations=    11 aa      1.14492         2.03157        -1.40220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.35433138     iterations=    14 aa     0.531265        -2.35323         1.25651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59479451     iterations=    10 aa      3.13958        0.753877        0.726651E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.06680481     iterations=    18 aa     -1.15245         1.62012       -0.603619E-01
guidesymopt> BEST orientation guidesym value     -21.50324493     for aa     0.2504054980        -1.044317785         2.112285475     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5748865     RMS=    0.7433263769E-02
guidesymcheck> mean and sd:         0.4199718792        0.3642819185 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.1925851003        2.1925851003       -3.5841831205
guidesymcheck> mean and sd:         0.4222984083        0.3842543430 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.5799879958        1.8048485961       -3.2172093857
       5        2.2524762580        2.5777082182       -2.9169285279
guidesymcheck> suggest replacing atom        5 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65621 E=     -119.7486200163 steps=   51 RMS= 0.75938E-02                               t=     3955.8
guidesymcheck> suggest replacing atom        4 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65622 E=     -119.2376464121 steps=  145 RMS= 0.77655E-02                               t=     3955.9
guidesymcheck> new minimum improves the energy from     -119.5748865     to     -119.7486200    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65623 E=    -119.752717136611     steps=   90 RMS= 0.69701E-02 Markov E=    -119.748620016273     t=     3956.0
guidesymopt> initial guidesym value for identity orientation=    -20.70616721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35122432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60532084     iterations=    10 aa      1.53162        -1.28771       -0.425069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85968751     iterations=     8 aa     -1.06305        -1.45360        0.399896    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.33274446     iterations=    15 aa    -0.173843         2.37658       -0.778533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97052311     iterations=    17 aa      2.33049         1.12125         1.35452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77678611     iterations=     8 aa      1.84918       -0.654345       -0.682481    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35122432     iterations=     8 aa     0.517919        -1.07129         2.54528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.33274446     iterations=     8 aa     0.776102         2.43164        -1.10259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.33832282     iterations=    13 aa     -1.75636        -1.13553       -0.132275    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97052311     iterations=     9 aa    -0.505351        0.853231       -0.274444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.33832282     iterations=     8 aa     -2.05344       -0.560926       -0.500246    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60496825     iterations=    11 aa     -1.91846        0.373051        -2.08303    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.33274446     iterations=     6 aa    -0.725109        -1.02942        -2.62661    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.33274446     iterations=    19 aa     0.803330       -0.402501        0.514723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97052311     iterations=    11 aa     -1.11402        -2.20516        -1.21590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77678611     iterations=     7 aa    -0.614697         1.53056        -2.25712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84946986     iterations=    13 aa     -1.76562       -0.112326       -0.287710E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74651484     iterations=     9 aa    -0.565176        -1.16152       -0.119740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83427365     iterations=     6 aa     -1.23777       -0.724277        0.892720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.33832282     iterations=    16 aa     -1.32860        -1.62383        0.244720    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35122432     iterations=    13 aa    -0.724863       -0.467045       -0.113930    
guidesymopt> BEST orientation guidesym value     -21.35122432     for aa     0.5179185492        -1.071288540         2.545283047     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7527171     RMS=    0.6970056287E-02
guidesymcheck> mean and sd:         0.4152781761        0.2824385072 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5690767679        1.5690767679       -2.7797655220
guidesymcheck> mean and sd:         0.4442724723        0.3167356058 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4732425899        1.8678558250       -3.2213644697
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65624 E=    -120.055774528682     steps=  176 RMS= 0.74567E-02 Markov E=    -119.752717136611     t=     3956.1
guidesymopt> initial guidesym value for identity orientation=    -20.90969151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26272803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88107783     iterations=     9 aa     0.398150         1.00533       -0.575234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.34689378     iterations=    11 aa     0.444007         1.15323        -1.94845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88107783     iterations=    20 aa      1.87078        -1.36596         1.14690    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34689378     iterations=    10 aa    -0.406548        0.956797       -0.579167    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.48647851     iterations=    13 aa     -1.97414       -0.639043       -0.394775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.34689378     iterations=     9 aa      2.22615       -0.270179        0.839846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92816823     iterations=     6 aa      2.07371        0.630845        -1.86178    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48647851     iterations=    11 aa     0.999024        0.453595       -0.370229    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.48647851     iterations=     8 aa     0.835725        0.700991        0.118109    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.71745449     iterations=     7 aa      1.07859        0.389684         2.03242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.48647851     iterations=    10 aa     0.587390        0.947703        0.688423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.48647851     iterations=    17 aa      1.19030       -0.448483        -1.75691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85692931     iterations=     8 aa      1.95136        -1.07098         1.72648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.48647851     iterations=     7 aa    -0.878016         1.32396         2.61739    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.74240432     iterations=     7 aa    -0.808681       -0.263200       -0.575006    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.74240432     iterations=     8 aa    -0.462089       -0.722343        0.716433    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.74240432     iterations=    15 aa     0.801853         2.24577        0.606023    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.74240432     iterations=    11 aa      1.13435         2.05479        0.450747    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.74240432     iterations=     8 aa      2.28861        -1.17434        -1.01800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.26272803     iterations=    10 aa    -0.103665        0.143298         1.33946    
guidesymopt> BEST orientation guidesym value     -21.74240432     for aa      1.134348248         2.054789773        0.4507466244     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -120.0557745     RMS=    0.7456739254E-02
guidesymcheck> mean and sd:         0.3843030503        0.2835394430 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4012313114        0.3043745606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65625 E=    -119.699808756757     steps=   73 RMS= 0.69083E-02 Markov E=    -120.055774528682     t=     3956.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65626 E=    -119.458322789538     steps=  142 RMS= 0.57422E-02 Markov E=    -120.055774528682     t=     3956.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65627 E=    -120.038494699258     steps=   94 RMS= 0.69558E-02 Markov E=    -120.055774528682     t=     3956.3
guidesymopt> initial guidesym value for identity orientation=    -20.43080489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10529155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10529155     iterations=    14 aa     0.979717       -0.217171         1.11147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72283453     iterations=    17 aa     -2.42696         2.19145       -0.306114    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72283453     iterations=    16 aa     -1.65695         2.88576       -0.222162    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72283453     iterations=     7 aa     -2.23286        -1.94869       -0.244054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98509866     iterations=    20 aa     0.434290        -1.19318         2.23226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90213398     iterations=    25 aa     -1.98507       -0.584806       -0.431831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90213398     iterations=    14 aa      1.11273        0.215926       -0.790982    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75724764     iterations=    11 aa    -0.747343       -0.503147       -0.683888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47108492     iterations=     9 aa    -0.223017        0.974569        0.830839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54346004     iterations=    16 aa     0.348034         2.33160         2.32543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63850998     iterations=    12 aa    -0.841141         1.16537        0.645744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61633357     iterations=     8 aa     0.586295         1.10200        -1.41809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42652788     iterations=     6 aa     0.908235         1.05749       -0.742942    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54346004     iterations=    26 aa     -1.57374        0.694349E-01    0.353172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70752970     iterations=    11 aa    -0.497348       -0.468738       -0.106309    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54346004     iterations=    18 aa      1.56985        0.520578        0.912884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63850998     iterations=    11 aa     0.599725         1.36804        -1.06339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74402001     iterations=    19 aa      1.40514        0.648999E-01    -1.12799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74402001     iterations=    10 aa      1.18900        -1.61254        -2.58179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98509866     iterations=    11 aa    -0.717413       -0.681165        0.152929    
guidesymopt> BEST orientation guidesym value     -21.10529155     for aa     0.9797171027       -0.2171709623         1.111468092     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0384947     RMS=    0.6955755352E-02
guidesymcheck> mean and sd:         0.4636653520        0.3543651840 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.6027094356        1.6027094356       -3.1751908958
      27        1.8432536914        1.8432536914       -3.4056584498
guidesymcheck> suggest replacing atom       27 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65628 E=     -118.9789586876 steps=   84 RMS= 0.76653E-02                               t=     3956.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65629 E=     -119.6633169683 steps=   78 RMS= 0.64216E-02                               t=     3956.5
guidesymcheck> mean and sd:         0.4688684784        0.3624926505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.9438275955        2.5158799037       -2.7462321359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65630 E=    -119.648458896213     steps=   93 RMS= 0.66936E-02 Markov E=    -120.038494699258     t=     3956.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65631 E=    -119.135358070342     steps=   94 RMS= 0.61387E-02 Markov E=    -120.038494699258     t=     3956.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65632 E=    -119.540210575982     steps=   91 RMS= 0.68307E-02 Markov E=    -120.038494699258     t=     3956.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65633 E=    -120.014417740417     steps=  115 RMS= 0.79109E-02 Markov E=    -120.038494699258     t=     3956.7
guidesymopt> initial guidesym value for identity orientation=    -20.33797386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99992758    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52369263     iterations=    19 aa    -0.149019E-01    0.157128        0.599205    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04987123     iterations=    21 aa      1.08891        0.307654         1.96693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76167227     iterations=    18 aa      1.46816        -2.18359         1.66643    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04987123     iterations=    17 aa    -0.110859         2.31975       -0.776781    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46312577     iterations=     6 aa      2.00153       -0.461909         1.53111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37653793     iterations=    20 aa    -0.731363        -1.61248         2.08329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68699185     iterations=     9 aa      1.38035        0.395281E-01    -1.03007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36029212     iterations=    13 aa      1.74004        -1.91194       -0.583284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67400659     iterations=     7 aa     -2.07668        0.991995        -1.65453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92962580     iterations=    10 aa      1.34455        -1.74589        0.113586    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04987123     iterations=    14 aa      1.08618        0.273372         1.91600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52369263     iterations=    10 aa     0.168169E-01    0.154812        0.194516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18207658     iterations=    10 aa     -1.71346       -0.900114         1.73082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52369263     iterations=     8 aa     0.113593        0.118150        -1.11781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54512593     iterations=    22 aa     -1.01183        -2.02350        0.137853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92962580     iterations=    10 aa    -0.895207        0.423887         1.05829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92962580     iterations=    17 aa    -0.798276        0.544694        0.770933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88058515     iterations=    19 aa     0.234036         2.22240        -1.17137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67400659     iterations=    12 aa     -2.09120        0.317498        -1.33772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52369263     iterations=    11 aa     0.138515        0.996893E-01    -1.47940    
guidesymopt> BEST orientation guidesym value     -21.04987123     for aa      1.088914378        0.3076536914         1.966927824     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0144177     RMS=    0.7910948153E-02
guidesymcheck> mean and sd:         0.4559729944        0.3268020430 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4965054045        1.4965054045       -3.6308866704
guidesymcheck> mean and sd:         0.4585139826        0.3358941083 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65634 E=    -120.038802952320     steps=  102 RMS= 0.48869E-02 Markov E=    -120.014417740417     t=     3956.8
guidesymopt> initial guidesym value for identity orientation=    -20.16357715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84305567    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09154760     iterations=    16 aa     0.530820        0.219544        -1.14554    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08558339     iterations=    17 aa    -0.365706        -1.10897        -2.16811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30431194     iterations=    13 aa    -0.138305        -2.96019       -0.901087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47904746     iterations=    12 aa    -0.361272         2.17759        -1.67207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38627502     iterations=     8 aa    -0.909174E-01    -1.75789       -0.372179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53046544     iterations=    10 aa     -2.02874       -0.758097E-01    0.460462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30429651     iterations=     9 aa     0.186914         1.45141        0.222810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27316702     iterations=     7 aa     0.183959        0.105125         2.01280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93047186     iterations=    21 aa    -0.604076        0.676990        0.296406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38627502     iterations=    13 aa     -1.71002        0.272047         1.93112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38530758     iterations=    10 aa      1.45617         1.31159        0.752694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93047186     iterations=    10 aa    -0.939580        0.278777         1.32093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04477066     iterations=    11 aa     0.262469       -0.475589         2.57712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83244017     iterations=    20 aa      2.12690        -1.63855        -1.34097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84305567     iterations=    20 aa    -0.180697       -0.896575        0.894525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64420668     iterations=    12 aa     0.770891        0.493652       -0.963403E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93047186     iterations=    17 aa    -0.445253        0.786885       -0.101274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84305567     iterations=     8 aa     0.865487         2.10745        0.306275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93047186     iterations=    11 aa    -0.673785        0.616701        0.484343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83244017     iterations=    11 aa    -0.912717       -0.310161       -0.795880    
guidesymopt> BEST orientation guidesym value     -21.08558339     for aa    -0.3657060907        -1.108974981        -2.168112735     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0388030     RMS=    0.4886942010E-02
guidesymcheck> mean and sd:         0.4376711282        0.3724148013 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9926586025        1.9926586025       -3.5987411140
guidesymcheck> mean and sd:         0.4503900337        0.4209254023 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      57        1.7270091509        3.0447187148       -3.5854370389
       1        1.8611748224        3.8538334249       -3.5987411140
      54        2.2298654208        2.9714959541       -3.5349469763
guidesymcheck> suggest replacing atom       54 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65635 E=     -118.6407343615 steps=   54 RMS= 0.68149E-02                               t=     3956.9
guidesymcheck> suggest replacing atom       57 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65636 E=     -119.8246221881 steps=  148 RMS= 0.57586E-02                               t=     3957.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65637 E=    -119.110299944722     steps=  116 RMS= 0.67154E-02 Markov E=    -120.038802952320     t=     3957.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65638 E=    -120.174165907809     steps=   71 RMS= 0.48269E-02 Markov E=    -120.038802952320     t=     3957.1
guidesymopt> initial guidesym value for identity orientation=    -20.10658830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95682940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91753761     iterations=    12 aa     -1.97551         1.04759        0.262165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83566556     iterations=     8 aa      1.61982         2.04619        -1.64834    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95682940     iterations=    27 aa     0.747119E-01    -1.01414         1.51821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65175163     iterations=    17 aa      1.36821        0.862400        -2.43397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46155837     iterations=     9 aa    -0.352205        0.260261         2.38320    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35050888     iterations=     8 aa    -0.506490        -1.63022       -0.120763    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50860974     iterations=     8 aa      1.89427       -0.584074         1.51764    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54496214     iterations=    16 aa      1.15862        0.880123E-01    -1.23240    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.95682940     iterations=    31 aa      1.40784         1.72944        0.717573E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27648299     iterations=    13 aa      1.82944        0.703027        -1.07147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76695054     iterations=    17 aa    -0.313902        0.859570       -0.349600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83566556     iterations=    28 aa     0.187821        -1.20001        -1.22924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44700598     iterations=     5 aa    -0.974376E-01    0.857878        -1.55274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76695054     iterations=    16 aa    -0.762449        0.541421        0.770928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64571129     iterations=    20 aa     -1.25976        -1.89015        0.386970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64571129     iterations=    11 aa     0.229010        0.947496         1.31935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44451587     iterations=    10 aa     -1.10530         1.38383         2.27358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33854409     iterations=    10 aa      2.63905       -0.988792E-01   -0.286207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64571129     iterations=     8 aa     -2.34620        0.190619       -0.734376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76695054     iterations=    14 aa      1.50258        0.497799        -3.15862    
guidesymopt> BEST orientation guidesym value     -20.95682940     for aa     0.7471191184E-01    -1.014137481         1.518213133     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1741659     RMS=    0.4826868176E-02
guidesymcheck> mean and sd:         0.4987015110        0.3873697100 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4574428410        0.3539274656 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65639 E=    -119.582154264381     steps=   79 RMS= 0.78298E-02 Markov E=    -120.174165907809     t=     3957.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65640 E=    -120.271982356294     steps=  100 RMS= 0.58167E-02 Markov E=    -120.174165907809     t=     3957.2
guidesymopt> initial guidesym value for identity orientation=    -20.20109017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71435877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87465940     iterations=    19 aa     -1.31844        -1.12916        -2.88150    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96414734     iterations=    11 aa      2.39271        0.310508         1.08068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27739644     iterations=     6 aa     -1.79605        -2.01303       -0.605322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49258071     iterations=     8 aa    -0.405345        0.192501         2.60441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35745799     iterations=     9 aa    -0.289990         2.05576        -2.11672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91956996     iterations=    10 aa    -0.706907        -1.39536        0.126206    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71435877     iterations=    10 aa     0.980767       -0.484383        -1.99179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40886325     iterations=    14 aa     -1.74486        0.147268         1.76931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50686139     iterations=    13 aa    -0.440997         1.10788        0.403212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50686139     iterations=     9 aa     -2.77538        0.533678E-01    -1.83819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33337202     iterations=     9 aa      1.76880       -0.284635        0.899183E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45949468     iterations=    10 aa     -1.26759        -1.29923        0.240157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87465940     iterations=    13 aa      1.55631         2.10261        -1.55551    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96414734     iterations=    16 aa    -0.613833        0.752005       -0.150337E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94272320     iterations=    10 aa     0.178412       -0.984447        -1.06832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94272320     iterations=    10 aa     -1.24879         1.80915       -0.174732    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96414734     iterations=     8 aa    -0.687838        -2.29357        -1.04660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49258071     iterations=    19 aa      1.86061         2.89543        0.213334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94272320     iterations=    10 aa    -0.255315        -1.08122        -1.81061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32671281     iterations=    10 aa     0.119787        -2.59546       -0.446231    
guidesymopt> BEST orientation guidesym value     -20.96414734     for aa      2.392705836        0.3105077428         1.080682995     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2719824     RMS=    0.5816730533E-02
guidesymcheck> mean and sd:         0.4959611051        0.4119905872 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.6740588253        2.6740588253       -3.6227546005
guidesymcheck> mean and sd:         0.4915789444        0.4023957759 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.7862849233        2.7870192684       -3.4000911979
      44        1.9892273072        4.6632861325       -3.6227546005
guidesymcheck> suggest replacing atom       44 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65641 E=     -119.4170763147 steps=   74 RMS= 0.52852E-02                               t=     3957.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65642 E=     -119.2599396429 steps=   71 RMS= 0.74132E-02                               t=     3957.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65643 E=    -119.074240120156     steps=   92 RMS= 0.69099E-02 Markov E=    -120.271982356294     t=     3957.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65644 E=    -119.706861063097     steps=  125 RMS= 0.76864E-02 Markov E=    -120.271982356294     t=     3957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65645 E=    -119.524615094412     steps=   67 RMS= 0.79804E-02 Markov E=    -120.271982356294     t=     3957.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65646 E=    -120.324831374271     steps=   83 RMS= 0.65782E-02 Markov E=    -120.271982356294     t=     3957.5
guidesymopt> initial guidesym value for identity orientation=    -20.40099921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42571071    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72873504     iterations=     9 aa     -1.52562        0.736386       -0.713913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49633646     iterations=     9 aa    -0.992745        -1.88561       -0.223329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56206403     iterations=    15 aa     0.653951        -2.08949       -0.988025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57677818     iterations=     8 aa    -0.878864         2.17484        -1.91082    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84751284     iterations=    15 aa      2.32602       -0.654658        -1.07053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65502741     iterations=    12 aa     -1.79314         1.00910       -0.154085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42571071     iterations=     8 aa    -0.260229E-01   -0.722678E-01    -2.34927    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15910304     iterations=    13 aa      1.05878        0.156412         1.48416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45200932     iterations=     9 aa    -0.628535E-01    0.175219        0.996925    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15910304     iterations=    10 aa     -1.97105        -1.77144         1.36553    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15910304     iterations=     9 aa     0.922143       -0.330614        0.590404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65502741     iterations=     9 aa    -0.304730        -1.45110        -2.41231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84656699     iterations=    15 aa    -0.806386         2.33916         1.00721    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59626533     iterations=     7 aa     0.991608        -2.18389         1.30290    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.21478065     iterations=    11 aa    -0.972517        0.164868         1.43710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79479536     iterations=    13 aa    -0.597488         1.35486         1.80230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36146561     iterations=    10 aa     -1.09063         1.42617        0.324950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46236808     iterations=     8 aa      2.37502        0.529378         2.04305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34755041     iterations=    10 aa     0.100230       -0.233044       -0.650335    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.21478065     iterations=    10 aa      1.54819        -1.63211        0.141838    
guidesymopt> BEST orientation guidesym value     -21.21478065     for aa    -0.9725172401        0.1648683216         1.437099847     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3248314     RMS=    0.6578171020E-02
guidesymcheck> mean and sd:         0.4212332064        0.3466993590 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4202330528        0.3505841296 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65647 E=    -120.317095063017     steps=   99 RMS= 0.73164E-02 Markov E=    -120.324831374271     t=     3957.6
guidesymopt> initial guidesym value for identity orientation=    -20.45390029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45653784    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22653313     iterations=    23 aa     0.167139        -2.31521       -0.579339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52536912     iterations=     7 aa    -0.501399        0.268898        -1.05192    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22653313     iterations=    16 aa    -0.464213E-01    0.935106        -1.06914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52242503     iterations=    10 aa    -0.752509         2.30023        -1.93052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38877770     iterations=    10 aa     -2.11362       -0.818762        -1.81949    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06397528     iterations=    17 aa     0.758699       -0.626288       -0.185077E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28070341     iterations=     8 aa      1.50625        -1.12844         1.92790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50759151     iterations=     8 aa    -0.923435       -0.874916         1.67870    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22653313     iterations=    16 aa    -0.214137        -2.35828       -0.738558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67491708     iterations=    12 aa      1.01760        -1.29903        -1.44162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42307176     iterations=    14 aa    -0.466231       -0.406594         2.48937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72253168     iterations=    10 aa      1.26995        0.319171        -1.11627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52536912     iterations=     7 aa    -0.542130       -0.139530E-01   -0.424974E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72253168     iterations=    12 aa    -0.627125         1.34818         1.88933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45653784     iterations=    11 aa     0.323786E-01   -0.818503E-02     1.28219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85943109     iterations=    13 aa      2.18735        0.499299       -0.562882    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85943109     iterations=    12 aa      2.27206        0.195303       -0.709513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06397528     iterations=    16 aa     0.154490        -1.06306        -1.36139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28070341     iterations=     8 aa     -1.14510        -1.04620       -0.792445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45653784     iterations=     9 aa     0.265389E-01   -0.172750E-01    0.623400    
guidesymopt> BEST orientation guidesym value     -21.22653313     for aa    -0.4642131037E-01    0.9351055195        -1.069137893     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3170951     RMS=    0.7316401377E-02
guidesymcheck> mean and sd:         0.4001879478        0.3093658927 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089524688        0.3243948051 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65648 E=    -118.778435168498     steps=  106 RMS= 0.59194E-02 Markov E=    -120.317095063017     t=     3957.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65649 E=    -120.194663695543     steps=   82 RMS= 0.71848E-02 Markov E=    -120.317095063017     t=     3957.8
guidesymopt> initial guidesym value for identity orientation=    -20.32203220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39939760    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58061837     iterations=     8 aa     0.704215        -2.07831         1.70541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84546935     iterations=    11 aa     0.958997       -0.838753        -2.35435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46506060     iterations=    12 aa     0.526277        0.682423         2.45232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71666845     iterations=    20 aa    -0.530970        -2.29068        -2.56399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33591474     iterations=    10 aa      1.18076         2.61050       -0.580626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11112515     iterations=     8 aa    -0.326333        -2.00899        -1.71228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25485663     iterations=     9 aa     -1.14872        0.925324         1.60833    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90770732     iterations=    21 aa      2.35602       -0.762597        -1.06830    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03985668     iterations=     8 aa      1.40095         2.18347        -1.40861    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.03985668     iterations=    18 aa     0.331970       -0.994527       -0.877024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32118018     iterations=    11 aa     -1.26161         1.49061         1.66626    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90770732     iterations=     9 aa      2.15868        0.676390       -0.474056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35908306     iterations=     8 aa     -1.55704        0.284946        -2.39117    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03985668     iterations=    11 aa     0.838397E-02    -1.11738        -1.44242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90770732     iterations=    21 aa     -1.04981        0.401201        -2.02080    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03985668     iterations=    18 aa     0.880807       -0.514794        0.434821    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13109938     iterations=    18 aa      2.30000         1.70684         1.36585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50216374     iterations=    12 aa      2.64877       -0.463825        0.166824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63441022     iterations=     9 aa     -1.88392         1.17611        0.875096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71666845     iterations=    20 aa      1.27469        0.849782        0.951993    
guidesymopt> BEST orientation guidesym value     -21.13109938     for aa      2.300003025         1.706842310         1.365849233     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.1946637     RMS=    0.7184842092E-02
guidesymcheck> mean and sd:         0.4310807279        0.3391305678 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4484128899        0.3817777111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.8916754874        2.6778097457       -3.2924563523
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65650 E=    -119.336207584954     steps=   86 RMS= 0.69233E-02 Markov E=    -120.194663695543     t=     3957.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65651 E=    -118.247977645926     steps=  109 RMS= 0.75062E-02 Markov E=    -120.194663695543     t=     3957.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65652 E=    -120.575802548333     steps=  133 RMS= 0.71976E-02 Markov E=    -120.194663695543     t=     3958.0
guidesymopt> initial guidesym value for identity orientation=    -20.18000008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48049327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63052507     iterations=    10 aa     0.915660        0.774339E-01     1.85946    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85220447     iterations=     9 aa      1.13529        -1.93139       -0.481936E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48049327     iterations=    28 aa      1.78935        -2.44252        0.166087    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85220447     iterations=    22 aa    -0.217705E-01    0.946246        -1.02671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48049327     iterations=     8 aa    -0.569139        -2.93228       -0.870116E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62822674     iterations=    18 aa      1.12136        0.344365         1.94900    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85220447     iterations=    31 aa      2.11439       -0.941107        0.610395    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10048314     iterations=    12 aa      1.50396       -0.444236        0.741364    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44079186     iterations=     8 aa     -1.33859         1.55760         1.37020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52443058     iterations=    13 aa     0.901485        -1.07078        -2.68080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07061842     iterations=     9 aa     -1.42653        -1.10684        -1.20226    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.85220447     iterations=     9 aa    -0.946374E-01    -2.32340       -0.650911    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85220447     iterations=    24 aa     0.385909        0.970571        -1.76041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44079186     iterations=     8 aa    -0.300585        -1.30217        0.121636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41396669     iterations=    17 aa      1.14644        0.116056       -0.985906    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85220447     iterations=    15 aa    -0.522367        0.735264        0.779377E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20460847     iterations=    18 aa    -0.731843        -1.65465         1.65674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44079186     iterations=    12 aa      2.19345        0.679861E-01    -1.63724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37996581     iterations=    20 aa    -0.646282         1.19253        0.477397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53471218     iterations=    12 aa      2.08268       -0.464521E-01   -0.879487    
guidesymopt> BEST orientation guidesym value     -20.85220447     for aa      1.135292036        -1.931390347       -0.4819364414E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5758025     RMS=    0.7197642412E-02
guidesymcheck> mean and sd:         0.4869703077        0.3556028947 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4884555745        0.3710220238 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65653 E=    -119.846689850264     steps=  114 RMS= 0.54556E-02 Markov E=    -120.575802548333     t=     3958.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65654 E=    -120.575833884765     steps=   76 RMS= 0.70519E-02 Markov E=    -120.575802548333     t=     3958.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65655 E=    -119.675261151493     steps=  158 RMS= 0.66529E-02 Markov E=    -120.575833884765     t=     3958.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65656 E=    -120.582010696072     steps=  105 RMS= 0.62770E-02 Markov E=    -120.575833884765     t=     3958.3
guidesymopt> initial guidesym value for identity orientation=    -20.18224505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47171165    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64543093     iterations=    16 aa     -2.23337       -0.206907       -0.613473    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94069425     iterations=     9 aa     -1.03566        0.208842E-01     1.77605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65952111     iterations=    11 aa    -0.974681       -0.321889E-01    -1.34891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64543093     iterations=    15 aa     -2.28484        0.593175       -0.966581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47171165     iterations=    10 aa     0.176096        0.624336E-01    -2.06515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05582300     iterations=     9 aa     -2.29280         1.13607       -0.449666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41327560     iterations=    12 aa     0.413027        0.813307        0.178133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47171165     iterations=    12 aa    -0.115478        0.135886         1.79487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15933848     iterations=     9 aa     0.222444         1.37517        0.608011E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63326328     iterations=    10 aa      1.41139        0.209207         1.68927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19123033     iterations=     5 aa    -0.374634        0.588010        -1.68263    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94069425     iterations=    16 aa     -2.23514        -1.67509        -1.33374    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20001680     iterations=    16 aa    -0.892469         1.57297        -1.76087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63326328     iterations=     9 aa     -2.02133        0.243426        0.950344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41327560     iterations=    17 aa     0.271191        -2.32009        0.721187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63326328     iterations=     7 aa      1.00536       -0.722722        0.381195    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94069425     iterations=    19 aa    -0.706550        0.566132        0.570123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34365246     iterations=    10 aa      1.25138        -1.69891       -0.549497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30649154     iterations=    11 aa     0.259557         1.32486       -0.692377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40734066     iterations=    10 aa    -0.209827        -1.30639        0.195487    
guidesymopt> BEST orientation guidesym value     -20.94069425     for aa    -0.7065497243        0.5661315510        0.5701229191     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5820107     RMS=    0.6277031606E-02
guidesymcheck> mean and sd:         0.4514867061        0.3494720025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.6444818951        1.6444818951       -3.7058472951
guidesymcheck> mean and sd:         0.4517274775        0.3295706349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65657 E=    -119.514617412015     steps=   95 RMS= 0.74480E-02 Markov E=    -120.582010696072     t=     3958.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65658 E=    -119.279050470076     steps=  125 RMS= 0.75536E-02 Markov E=    -120.582010696072     t=     3958.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65659 E=    -120.157911130788     steps=   90 RMS= 0.76259E-02 Markov E=    -120.582010696072     t=     3958.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65660 E=    -120.320014670095     steps=  151 RMS= 0.65908E-02 Markov E=    -120.582010696072     t=     3958.6
guidesymopt> initial guidesym value for identity orientation=    -19.97137015    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37083735    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76325446     iterations=    14 aa      2.05256        0.985749       -0.375719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95488516     iterations=    12 aa     -1.05438         1.01157        0.770691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58666766     iterations=    12 aa     -2.28192        -1.71480        -1.23447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95488516     iterations=    14 aa      1.93882       -0.405314         1.45100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41849329     iterations=    10 aa      1.24277       -0.679772        -2.79445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55961923     iterations=     6 aa     0.818854        -1.96570       -0.231733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34571220     iterations=     8 aa     0.199855       -0.782169       -0.832403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96975935     iterations=    19 aa     0.907708E-01     1.00829       -0.312607    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41849329     iterations=     8 aa     -2.53169        0.752046        -1.30746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87043512     iterations=    10 aa    -0.792582         1.08863       -0.309283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34571220     iterations=    13 aa     -1.49792         1.82232       -0.155555E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81129735     iterations=    10 aa     0.436212E-03    -2.56177         1.85375    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76325446     iterations=     7 aa     0.767862       -0.993057         2.59858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08762886     iterations=     9 aa    -0.374170        -1.44557       -0.570350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37083735     iterations=     9 aa     0.476148        -2.94610        0.308365E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58666766     iterations=    12 aa     -1.03308       -0.550942         2.68729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93690259     iterations=    14 aa     -1.89032       -0.699410        -1.32524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37083735     iterations=    17 aa     0.200583        0.669026E-01    -2.55030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55961923     iterations=     6 aa      2.25117       -0.358233        0.935543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10381706     iterations=     9 aa     -1.34174        -1.30083       -0.856695E-01
guidesymopt> BEST orientation guidesym value     -20.76325446     for aa      2.052559166        0.9857494128       -0.3757185081     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3200147     RMS=    0.6590776143E-02
guidesymcheck> mean and sd:         0.4285746003        0.3080729493 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477284498        0.3514151746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5913533460        2.1038061969       -3.6459486432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65661 E=    -119.908925898513     steps=   95 RMS= 0.54558E-02 Markov E=    -120.320014670095     t=     3958.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65662 E=    -119.688002369194     steps=  111 RMS= 0.59320E-02 Markov E=    -120.320014670095     t=     3958.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65663 E=    -119.500604244471     steps=   95 RMS= 0.72872E-02 Markov E=    -120.320014670095     t=     3958.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65664 E=    -120.217351868367     steps=  123 RMS= 0.74120E-02 Markov E=    -120.320014670095     t=     3958.9
guidesymopt> initial guidesym value for identity orientation=    -19.82504048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57895694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16200337     iterations=    11 aa     -1.15564        -2.78659       -0.675869E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87505231     iterations=    16 aa      1.50015        0.247305        0.293859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13116550     iterations=    11 aa     -2.49575       -0.400552         1.61259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13116550     iterations=     9 aa    -0.392740E-01    -1.16166       -0.577688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98030690     iterations=    18 aa      1.53941        0.689319        -2.21468    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57895694     iterations=    11 aa     -1.12787        -2.14915        -1.17319    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31716226     iterations=    16 aa    -0.371833         1.09865         2.32193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15976255     iterations=    11 aa     0.226659         1.06691        0.952545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87505231     iterations=    18 aa      1.48590       -0.326909       -0.314540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81281432     iterations=     9 aa     -1.19666       -0.792036       -0.469536    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57895694     iterations=    10 aa     -1.11806        0.110362         1.56906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13116550     iterations=    10 aa      1.79922         1.49130        -1.38521    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10883438     iterations=    10 aa     0.330443        -1.09469        -1.70020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10883438     iterations=     7 aa     0.900327        0.769383         1.88966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16200337     iterations=    19 aa     0.193659        0.118167E-01    -2.91939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64805771     iterations=     8 aa      2.10376       -0.794043        -2.01058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48166763     iterations=    14 aa    -0.247554       -0.921735        -1.80019    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57895694     iterations=    24 aa     0.452718         1.08094        -1.81399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13116550     iterations=     8 aa     -1.51895       -0.593310        -2.52541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13116550     iterations=    10 aa     0.136752        -1.14077       -0.306422    
guidesymopt> BEST orientation guidesym value     -20.57895694     for aa     -1.127870242        -2.149146008        -1.173193759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2173519     RMS=    0.7412004441E-02
guidesymcheck> mean and sd:         0.4916622131        0.3235489874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4816954975        0.3365286130 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65665 E=    -119.652983568348     steps=  115 RMS= 0.78421E-02 Markov E=    -120.217351868367     t=     3959.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65666 E=    -120.123820665217     steps=  107 RMS= 0.57875E-02 Markov E=    -120.217351868367     t=     3959.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65667 E=    -120.217117698336     steps=   69 RMS= 0.71904E-02 Markov E=    -120.217351868367     t=     3959.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65668 E=    -118.625008304118     steps=  120 RMS= 0.74178E-02 Markov E=    -120.217117698336     t=     3959.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65669 E=    -119.540950993034     steps=  175 RMS= 0.77048E-02 Markov E=    -120.217117698336     t=     3959.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65670 E=    -120.216960556250     steps=  107 RMS= 0.74738E-02 Markov E=    -120.217117698336     t=     3959.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65671 E=    -119.794234477691     steps=   80 RMS= 0.70167E-02 Markov E=    -120.216960556250     t=     3959.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65672 E=    -118.813583676028     steps=   93 RMS= 0.47126E-02 Markov E=    -120.216960556250     t=     3959.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65673 E=    -120.452092076067     steps=   87 RMS= 0.58127E-02 Markov E=    -120.216960556250     t=     3959.4
guidesymopt> initial guidesym value for identity orientation=    -19.86468376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17832051    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49866370     iterations=    15 aa    -0.102722E-01     1.08302        -1.31339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95732305     iterations=     9 aa      2.13394       -0.756694        -1.29539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24031541     iterations=     8 aa    -0.357258E-01   -0.714278         1.48981    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88175291     iterations=    10 aa    -0.188055        0.880083        -1.89880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42953878     iterations=    11 aa      2.31296        -1.14268        -1.09042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87418666     iterations=     8 aa      1.11321        -1.22213        0.718334E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84152069     iterations=    12 aa     0.151889E-01   -0.945382        0.460136    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49866370     iterations=    11 aa      1.71061        -1.30532        0.218729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88175291     iterations=     6 aa      2.40621        0.366025        0.471713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92922712     iterations=     8 aa      1.57563        0.650352        -2.21903    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33231904     iterations=     8 aa     0.997355        0.434093       -0.659114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42953878     iterations=     8 aa     0.232308         2.40002        0.782452    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81457398     iterations=     9 aa     0.945956         1.49568        -1.55863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92922712     iterations=     7 aa    -0.504002         1.19508        0.382146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95717586     iterations=    10 aa      2.63117        -1.42625        0.156816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13380240     iterations=     9 aa     0.957703        0.255655         1.08702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00345647     iterations=     6 aa      1.26517         1.50654        -1.15418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33231904     iterations=     7 aa      1.07284        0.285823       -0.928248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13380240     iterations=    19 aa     -1.42104         1.77848       -0.620852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08829262     iterations=    13 aa     -2.05474        0.125725        0.814972    
guidesymopt> BEST orientation guidesym value     -20.49866370     for aa      1.710610484        -1.305323860        0.2187286249     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4520921     RMS=    0.5812678882E-02
guidesymcheck> mean and sd:         0.4760816578        0.3375346873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4718403642        0.3319486216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4808092944        2.5696036519       -3.2805065814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65674 E=    -120.281549151103     steps=   70 RMS= 0.78407E-02 Markov E=    -120.452092076067     t=     3959.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65675 E=    -118.406607717143     steps=   74 RMS= 0.64101E-02 Markov E=    -120.452092076067     t=     3959.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65676 E=    -120.357360465104     steps=  125 RMS= 0.70996E-02 Markov E=    -120.452092076067     t=     3959.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65677 E=    -119.132984645040     steps=   76 RMS= 0.71755E-02 Markov E=    -120.452092076067     t=     3959.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65678 E=    -119.595018010159     steps=   84 RMS= 0.75136E-02 Markov E=    -120.452092076067     t=     3959.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65679 E=    -120.114347698717     steps=  112 RMS= 0.73278E-02 Markov E=    -120.452092076067     t=     3959.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65680 E=    -119.665376774447     steps=  126 RMS= 0.75958E-02 Markov E=    -120.452092076067     t=     3959.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65681 E=    -120.451524024571     steps=   71 RMS= 0.67235E-02 Markov E=    -120.452092076067     t=     3959.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65682 E=    -118.986452576973     steps=   83 RMS= 0.47153E-02 Markov E=    -120.451524024571     t=     3959.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65683 E=    -120.329508818339     steps=   77 RMS= 0.57032E-02 Markov E=    -120.451524024571     t=     3960.0
guidesymopt> initial guidesym value for identity orientation=    -20.10777359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40650513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87011856     iterations=     8 aa     0.942492        -1.92032       -0.303188    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87011856     iterations=    15 aa     -1.14287       -0.844398E-03     1.55071    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12277141     iterations=    12 aa     -1.61124         2.09651        -1.45708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52855490     iterations=    12 aa      2.24883        0.284770       -0.506407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66265409     iterations=    11 aa    -0.262301       -0.885480        -1.80961    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26167540     iterations=    11 aa      1.14204        0.322081        0.135879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80271488     iterations=     8 aa     0.608102        0.683941        -1.50038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26167540     iterations=     8 aa     -1.79478       -0.806604        0.295303    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26167540     iterations=    25 aa     0.151380         1.51927         2.16751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85262700     iterations=    11 aa     0.814196         2.50004        0.153773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52855490     iterations=    18 aa    -0.651934         1.39105        -3.05081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89702871     iterations=     7 aa    -0.294734E-01     1.38788        0.844579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26167540     iterations=    21 aa     0.502937         1.28816         1.72856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52855490     iterations=    10 aa    -0.538030       -0.775635        0.690928    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87011856     iterations=    15 aa     -2.62023        -1.37135        -1.60559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52855490     iterations=     8 aa    -0.405156       -0.879571         1.01318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14280640     iterations=     8 aa     -1.43709        0.500501        0.912740    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66265409     iterations=    10 aa     -1.46279         1.83702       -0.223757E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23787765     iterations=    21 aa     -2.91952        -1.09866        0.285647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66265409     iterations=    17 aa     -2.29373        -1.74101         1.20578    
guidesymopt> BEST orientation guidesym value     -20.87011856     for aa     -1.142873819       -0.8443979898E-03     1.550709525     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3295088     RMS=    0.5703183049E-02
guidesymcheck> mean and sd:         0.3996126524        0.3009391503 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3910771981        0.2850755197 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65684 E=    -119.960779545805     steps=   86 RMS= 0.68831E-02 Markov E=    -120.329508818339     t=     3960.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65685 E=    -119.871523457356     steps=   95 RMS= 0.79641E-02 Markov E=    -120.329508818339     t=     3960.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65686 E=    -120.088856474852     steps=   74 RMS= 0.74646E-02 Markov E=    -120.329508818339     t=     3960.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65687 E=    -120.338979290502     steps=   69 RMS= 0.57192E-02 Markov E=    -120.329508818339     t=     3960.2
guidesymopt> initial guidesym value for identity orientation=    -19.97321517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51910474    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03842636     iterations=     9 aa     -1.89899         1.34088         1.61248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21030205     iterations=     7 aa     -1.65793         1.03540        -1.07638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27843151     iterations=    12 aa      1.86089       -0.707651        0.370128    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51910474     iterations=     8 aa     0.915649        0.526114       -0.478035    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56623242     iterations=    11 aa      1.85379        -2.09501        -1.30715    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62409660     iterations=    10 aa     -2.50359       -0.275594E-01    0.850324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51910474     iterations=     9 aa     0.750266        0.727131       -0.280175E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04110563     iterations=    10 aa    -0.667233        0.736454        0.577186E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92212262     iterations=    10 aa    -0.511919        -2.27875       -0.225189    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04110563     iterations=    19 aa     0.138829         1.09931        -1.50850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06765163     iterations=     8 aa     -1.45739       -0.869025        0.782098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51910474     iterations=    13 aa     -1.55413        -1.40842       -0.590547E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56623242     iterations=    14 aa    -0.617260       -0.624611        0.243962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56623242     iterations=    12 aa      1.37016         1.82408        0.280472    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94297227     iterations=     9 aa     0.414064        0.724523       -0.320228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06021878     iterations=    11 aa      2.61313         1.66180       -0.318128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51910474     iterations=     9 aa     -2.14561       -0.393834       -0.712928    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21030205     iterations=    11 aa     -1.78351       -0.318393       -0.615550E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56623242     iterations=    11 aa    -0.963673        0.480476        -2.07346    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98194665     iterations=     9 aa     -1.05940         2.01083       -0.865334    
guidesymopt> BEST orientation guidesym value     -21.04110563     for aa    -0.6672332025        0.7364542115        0.5771856154E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3389793     RMS=    0.5719205348E-02
guidesymcheck> mean and sd:         0.3841444740        0.3166862876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.5586079688        1.5586079688       -2.7732759621
guidesymcheck> mean and sd:         0.3828644535        0.3039962669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3965236630        2.0296134732       -3.6897577312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65688 E=    -119.468334258466     steps=  168 RMS= 0.50789E-02 Markov E=    -120.338979290502     t=     3960.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65689 E=    -119.798778076764     steps=  102 RMS= 0.73767E-02 Markov E=    -120.338979290502     t=     3960.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65690 E=    -119.391771570513     steps=   94 RMS= 0.71045E-02 Markov E=    -120.338979290502     t=     3960.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65691 E=    -120.178497082518     steps=  154 RMS= 0.78116E-02 Markov E=    -120.338979290502     t=     3960.5
guidesymopt> initial guidesym value for identity orientation=    -20.00902998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49703659    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83945420     iterations=    18 aa     -3.21434       -0.512953        -1.53894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12468209     iterations=    13 aa     0.219319       -0.768587E-02   -0.644522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39793819     iterations=    19 aa     0.771974E-01   -0.871732        -1.00817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18887925     iterations=    12 aa     0.455508         2.19374        -1.09453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98891022     iterations=     8 aa     -2.26422       -0.964152        -2.19134    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39793819     iterations=    26 aa     -2.28008        -1.79687         1.28777    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83945420     iterations=    13 aa      1.07260        -1.87204       -0.159954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03188946     iterations=    16 aa    -0.883261         2.97779       -0.510959E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83945420     iterations=    16 aa      1.13961        -1.82968       -0.117435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92775246     iterations=     8 aa     0.976972        0.136664        0.946470    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12468209     iterations=    19 aa      2.01170        -2.49797        0.321183    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83945420     iterations=    10 aa     0.342607         1.09294        -1.74411    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83945420     iterations=    10 aa    -0.513089        -2.27721       -0.969284    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99433547     iterations=    12 aa     -1.67275        -1.63101        -2.03667    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02507972     iterations=    16 aa     0.100857         1.87215        0.183211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39793819     iterations=    17 aa    -0.671360E-01     2.38304       -0.595095    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.83945420     iterations=    12 aa    -0.240945        0.986819       -0.766843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58182022     iterations=    13 aa    -0.858476       -0.573925       -0.167414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12468209     iterations=     8 aa     0.197004        0.893900E-01    0.273856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58182022     iterations=     7 aa     0.715364        -1.23598         2.48868    
guidesymopt> BEST orientation guidesym value     -20.83945420     for aa      1.072602363        -1.872041130       -0.1599544793     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1784971     RMS=    0.7811591608E-02
guidesymcheck> mean and sd:         0.4232358318        0.3280118361 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5844757042        1.5844757042       -2.6243657826
guidesymcheck> mean and sd:         0.4453720331        0.3616630852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.7110692505        2.5086665022       -2.2282930465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65692 E=    -120.197552273026     steps=   93 RMS= 0.75717E-02 Markov E=    -120.178497082518     t=     3960.6
guidesymopt> initial guidesym value for identity orientation=    -20.11876006    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50778591    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94822616     iterations=    11 aa     -1.21132        -2.15279        -1.25870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48189860     iterations=    12 aa     -1.16116        0.552247        -2.01740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95455573     iterations=    11 aa    -0.238652         1.58977        0.508925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01487382     iterations=     8 aa    -0.186680E-01    -1.73955       -0.988661    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05123661     iterations=     7 aa    -0.313415        -1.88446        -1.40658    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94822616     iterations=    13 aa    -0.422718        -2.26570       -0.956150    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94822616     iterations=    21 aa    -0.650061        0.769535        0.609849E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34104011     iterations=     7 aa     -1.44540         1.63377        0.160666    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50778591     iterations=    17 aa    -0.930958        -2.13473        0.583326    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05167864     iterations=    17 aa      1.90831         1.03316        0.199812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48189860     iterations=     7 aa     0.237457        -1.23370         1.90830    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34104011     iterations=    13 aa     0.337736       -0.912089       -0.420814    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94822616     iterations=    14 aa     0.291420         1.11553        -1.66943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02900229     iterations=     7 aa     0.525122        -1.37113       -0.502357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11866464     iterations=    21 aa     0.700909        -1.23615         1.24428    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94822616     iterations=     9 aa    -0.825630        0.597555        0.504494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48189860     iterations=    14 aa     0.892011        -1.22965         2.62465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06917523     iterations=    10 aa    -0.293786        -1.26279        -2.50129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87509706     iterations=    11 aa      1.66455       -0.689270        -1.94853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28279758     iterations=     8 aa     0.969527         1.15989         1.16241    
guidesymopt> BEST orientation guidesym value     -20.94822616     for aa     -1.211316177        -2.152786648        -1.258699485     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1975523     RMS=    0.7571725076E-02
guidesymcheck> mean and sd:         0.4053954975        0.3012953931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4129249074        0.3134244935 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65693 E=    -120.058849154556     steps=  144 RMS= 0.71933E-02 Markov E=    -120.197552273026     t=     3960.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65694 E=    -118.692881223546     steps=   99 RMS= 0.70103E-02 Markov E=    -120.197552273026     t=     3960.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65695 E=    -119.666547890218     steps=  117 RMS= 0.57279E-02 Markov E=    -120.197552273026     t=     3960.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65696 E=    -119.545358919910     steps=   87 RMS= 0.74250E-02 Markov E=    -120.197552273026     t=     3960.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65697 E=    -119.744122347606     steps=   72 RMS= 0.59611E-02 Markov E=    -120.197552273026     t=     3961.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65698 E=    -119.757449762554     steps=   81 RMS= 0.78092E-02 Markov E=    -120.197552273026     t=     3961.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65699 E=    -119.817712649385     steps=   62 RMS= 0.62433E-02 Markov E=    -120.197552273026     t=     3961.0
guidesymopt> initial guidesym value for identity orientation=    -20.08731756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77463277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44918943     iterations=     9 aa     0.785377       -0.930634       -0.224233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21661462     iterations=    14 aa    -0.693809       -0.480052         1.77937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44918943     iterations=     7 aa     0.283516        -1.25227        -1.05320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21661462     iterations=    13 aa      2.29201         1.08699        0.677903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25707659     iterations=     9 aa     -1.53431         1.79592        0.129620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18512125     iterations=    19 aa     0.249000       -0.514222E-01     1.87854    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45192290     iterations=    13 aa     0.654013         2.18481        0.450834    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89987522     iterations=     9 aa     0.999090        -1.89835       -0.204214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21424799     iterations=     9 aa      1.58329       -0.675983         2.04141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77463277     iterations=    13 aa     -1.15874        -1.95915        0.448395    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89987522     iterations=    14 aa     -1.22000       -0.668415         2.50497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93056498     iterations=     7 aa    -0.657384       -0.377085        -1.57262    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89987522     iterations=    17 aa      2.03580       -0.836328        0.601955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77463277     iterations=    10 aa     -2.03556       -0.946277       -0.199442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25707659     iterations=     9 aa     0.920574       -0.548214E-02     1.86501    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89987522     iterations=    14 aa    -0.978500        0.381207        0.985073    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89987522     iterations=    18 aa    -0.479701        -2.26457       -0.968437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97666911     iterations=    12 aa     -1.72574         1.75815        -2.35291    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00227928     iterations=     7 aa     0.873996        -1.24433       -0.977626    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.89987522     iterations=     9 aa      2.37481        0.295268         1.12894    
guidesymopt> BEST orientation guidesym value     -20.89987522     for aa    -0.4797012586        -2.264567325       -0.9684369605     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8177126     RMS=    0.6243255981E-02
guidesymcheck> mean and sd:         0.4374130069        0.3561922409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7387572870        1.7387572870       -3.5024395310
guidesymcheck> mean and sd:         0.4599325810        0.3866505313 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65700 E=    -120.173881595235     steps=   97 RMS= 0.70755E-02 Markov E=    -119.817712649385     t=     3961.1
guidesymopt> initial guidesym value for identity orientation=    -19.95236492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51023052    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17165579     iterations=     7 aa     0.754401E-01     1.28014         1.84647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09701749     iterations=    14 aa     0.851829         1.36873         1.74064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19152441     iterations=     9 aa     0.376084        -1.40892        0.594813    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51023052     iterations=    13 aa      1.04968       -0.256578         1.32970    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51023052     iterations=    11 aa      1.23446        0.395685         2.29102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78010434     iterations=     9 aa    -0.521979         2.55020        0.366480    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51023052     iterations=    19 aa      1.17222        0.608613E-01     1.84717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09701749     iterations=    19 aa      1.31975        0.438283        0.625279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17834340     iterations=    17 aa    -0.465148       -0.487392E-02     1.23762    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93089758     iterations=    14 aa     0.227660         1.10902        -1.64052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40813795     iterations=    19 aa      2.06958        -1.42768        -1.38276    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51023052     iterations=    17 aa     -2.12689        0.715842        0.731754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31426409     iterations=    23 aa    -0.815681E-01   -0.859654         1.10300    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19935458     iterations=     9 aa     -2.84519        -1.06497        0.311547    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12211743     iterations=     7 aa      1.18243         1.48885       -0.321068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11747824     iterations=     8 aa    -0.306444        -2.97019        0.288477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31426409     iterations=    16 aa    -0.249562         2.44559        0.750243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97814059     iterations=     8 aa    -0.491797       -0.459521         1.21628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19018565     iterations=     9 aa      1.40514        -1.27839         1.56257    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19152441     iterations=     8 aa      1.19265        -1.09739         1.49292    
guidesymopt> BEST orientation guidesym value     -20.93089758     for aa     0.2276596207         1.109022919        -1.640518093     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1738816     RMS=    0.7075503386E-02
guidesymcheck> mean and sd:         0.4250175727        0.3402494159 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4037633196        0.3074710646 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3329792374        2.1851955515       -3.6515532573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65701 E=    -120.064891435503     steps=   97 RMS= 0.58768E-02 Markov E=    -120.173881595235     t=     3961.2
guidesymopt> initial guidesym value for identity orientation=    -20.02435616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16566638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.21330891     iterations=    10 aa      1.02139       -0.440305        0.384725    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73135376     iterations=    12 aa     -1.16308       -0.265128         1.95889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12450036     iterations=    10 aa     0.992809         2.86513       -0.256478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75458037     iterations=     6 aa    -0.714583         2.26018        0.363808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93735613     iterations=    10 aa     -1.19386         1.34401       -0.927278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40326630     iterations=    11 aa    -0.569228E-01    0.904017         1.18005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47761592     iterations=    21 aa      2.51998         1.46228        -1.43681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15266156     iterations=     6 aa     0.105579         1.72553        0.143501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20568076     iterations=    11 aa    -0.590674       -0.870732        0.526837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28751917     iterations=    15 aa      2.33219        0.553881       -0.663190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20568076     iterations=    10 aa      2.20143       -0.907696        -1.19759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17038866     iterations=     8 aa     -2.10020         2.25372       -0.362624    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47761592     iterations=    11 aa     0.808066       -0.487139        0.708197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07701949     iterations=    16 aa     0.985349         1.18943         1.19546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12450036     iterations=     9 aa     0.235391        0.655862E-01     2.26020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06103680     iterations=    10 aa     -1.77749        0.972836        -2.46705    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12450036     iterations=    27 aa     0.850204E-01   -0.178390       -0.524943    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20568076     iterations=     7 aa     -1.14064        0.133455        -1.44256    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47761592     iterations=     8 aa     0.714497       -0.594999        0.427066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17038866     iterations=    10 aa     0.225344        0.820640E-01   -0.463022    
guidesymopt> BEST orientation guidesym value     -20.73135376     for aa     -1.163083344       -0.2651278415         1.958893505     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0648914     RMS=    0.5876844027E-02
guidesymcheck> mean and sd:         0.4317982336        0.3433977758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5740497113        1.5740497113       -3.0899461184
guidesymcheck> mean and sd:         0.4291832437        0.3581987148 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.9759846387        2.9310266866       -3.2520512134
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65702 E=    -119.015407193498     steps=   75 RMS= 0.65618E-02 Markov E=    -120.064891435503     t=     3961.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65703 E=    -119.322438309438     steps=   75 RMS= 0.77390E-02 Markov E=    -120.064891435503     t=     3961.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65704 E=    -119.270004477468     steps=   89 RMS= 0.72423E-02 Markov E=    -120.064891435503     t=     3961.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65705 E=    -120.074278642590     steps=  116 RMS= 0.78604E-02 Markov E=    -120.064891435503     t=     3961.5
guidesymopt> initial guidesym value for identity orientation=    -20.06521918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76334694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29588481     iterations=     9 aa    -0.704073       -0.290254         1.49520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86408435     iterations=    10 aa     -1.39957       -0.699192         1.30258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21384269     iterations=    22 aa     -1.01794        -2.09171        0.552799    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02313182     iterations=    11 aa    -0.548415        -1.38675       -0.322894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21384269     iterations=    11 aa     0.919638       -0.595433        -2.14099    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76334694     iterations=    13 aa      1.05420        0.975455        -2.70373    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45102834     iterations=    11 aa      2.26366         1.62791        -1.46512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08413399     iterations=    16 aa     -1.78823         2.62256        0.826519E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11310010     iterations=    18 aa     -1.55747        0.714442       -0.413498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12140412     iterations=    21 aa    -0.138561        0.322407         2.85126    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38425667     iterations=    11 aa     0.781131E-01    -1.03412         1.52421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38495770     iterations=    13 aa     0.163460        0.830085        0.739420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31945572     iterations=     9 aa      1.17004         1.21743         2.69788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45102834     iterations=    21 aa     0.659570       -0.710809        0.213236    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76334694     iterations=    14 aa     -1.16262       -0.666646         2.48436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11310010     iterations=    13 aa     0.435363        -1.70621        -1.83731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21384269     iterations=    14 aa     0.481218        -2.53332         1.11535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38358212     iterations=    10 aa    -0.210437       -0.894522        0.880259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45102834     iterations=    10 aa    -0.987693       -0.940901        -2.57438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21384269     iterations=    17 aa     -2.16168       -0.722247       -0.279969    
guidesymopt> BEST orientation guidesym value     -20.76334694     for aa    -0.7609685128        0.6192032196        0.3427078502     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0742786     RMS=    0.7860427180E-02
guidesymcheck> mean and sd:         0.4312452790        0.3576957358 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4153522851        0.3443367714 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5632376492        2.8742097891       -3.5030783850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65706 E=    -119.757176465382     steps=   87 RMS= 0.71983E-02 Markov E=    -120.074278642590     t=     3961.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65707 E=    -119.764019290469     steps=   79 RMS= 0.75341E-02 Markov E=    -120.074278642590     t=     3961.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65708 E=    -119.452591934125     steps=  119 RMS= 0.67249E-02 Markov E=    -120.074278642590     t=     3961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65709 E=    -119.894878020787     steps=  100 RMS= 0.70963E-02 Markov E=    -120.074278642590     t=     3961.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65710 E=    -119.264137446900     steps=   73 RMS= 0.77795E-02 Markov E=    -120.074278642590     t=     3961.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65711 E=    -119.550027245112     steps=   95 RMS= 0.71686E-02 Markov E=    -120.074278642590     t=     3961.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65712 E=    -120.076148371111     steps=   74 RMS= 0.59534E-02 Markov E=    -120.074278642590     t=     3961.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65713 E=    -120.098862717593     steps=  115 RMS= 0.66243E-02 Markov E=    -120.076148371111     t=     3961.9
guidesymopt> initial guidesym value for identity orientation=    -19.80565286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60093163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01342569     iterations=     8 aa     0.658677E-02   -0.738527        0.160074    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64693693     iterations=    10 aa     0.776438        0.550770       -0.557263    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64693693     iterations=    15 aa     0.828202        0.487049       -0.714694    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26718534     iterations=    14 aa     -2.38627        0.877638       -0.610531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32338772     iterations=    10 aa     -1.50884         1.31974        0.629871E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20923849     iterations=    10 aa      1.32146        0.524758        0.718075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23462364     iterations=     7 aa     -1.27181         2.64016       -0.299812E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95837178     iterations=     7 aa      1.45765         2.28257        0.417996    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.64693693     iterations=    14 aa     -2.07453       -0.900736       -0.558463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10226281     iterations=    12 aa      1.44359         1.61058        0.885974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60093163     iterations=    24 aa     -1.04286        -1.25724         3.07223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60093163     iterations=    12 aa    -0.567678        0.777550       -0.104825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32338772     iterations=     6 aa     -2.04605        0.389170        0.729479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22798642     iterations=     8 aa     0.637327E-02     1.76922        0.677178    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.64693693     iterations=    11 aa    -0.894499        -2.02712        0.263663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18565622     iterations=     7 aa     0.831844         2.27962        -1.02336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26718534     iterations=    16 aa     -2.46203       -0.432080E-01   -0.304355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15968600     iterations=    11 aa      1.63509        -1.76293        0.471121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15968600     iterations=     7 aa    -0.743009        0.449049         1.45225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17552204     iterations=     8 aa     0.527941        -1.68724        0.741900    
guidesymopt> BEST orientation guidesym value     -20.64693693     for aa     -2.074526672       -0.9007362231       -0.5584626335     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0988627     RMS=    0.6624300380E-02
guidesymcheck> mean and sd:         0.4661669383        0.3725578564 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9051967885        1.9051967885       -3.1916605917
guidesymcheck> mean and sd:         0.4661923237        0.3560115079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6621523284        2.0201291251       -3.6596935955
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65714 E=    -119.175032657426     steps=   92 RMS= 0.65533E-02 Markov E=    -120.098862717593     t=     3962.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65715 E=    -118.384597912784     steps=   93 RMS= 0.59146E-02 Markov E=    -120.098862717593     t=     3962.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65716 E=    -118.718933870522     steps=  129 RMS= 0.63327E-02 Markov E=    -120.098862717593     t=     3962.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65717 E=    -119.651669502423     steps=   57 RMS= 0.55916E-02 Markov E=    -120.098862717593     t=     3962.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65718 E=    -120.331422841932     steps=  111 RMS= 0.75186E-02 Markov E=    -120.098862717593     t=     3962.2
guidesymopt> initial guidesym value for identity orientation=    -19.84991372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57640095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10571602     iterations=     8 aa    -0.623925        -2.33911        -1.13739    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57640095     iterations=    13 aa     0.476629        -2.40604        0.846592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81054231     iterations=     8 aa      2.51776        -1.20317        0.430951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27524365     iterations=    10 aa     -1.06130        -1.69935         1.85435    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98627694     iterations=     8 aa    -0.188168        0.214050        -2.22489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92313610     iterations=     7 aa      2.48969         1.30558       -0.388188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38380435     iterations=    22 aa     -1.31693       -0.872212        -2.82915    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33894623     iterations=    11 aa     0.587623E-01     2.11430       -0.952210    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57640095     iterations=    10 aa    -0.408892        0.946838         1.99097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41516029     iterations=    12 aa      1.22763         1.85377        0.315427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28023159     iterations=    19 aa      2.12199       -0.596479       -0.582074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05975649     iterations=     9 aa     -1.97015        -1.80287        0.441216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16125743     iterations=    13 aa     -1.46384        -2.02478       -0.798595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08554711     iterations=    10 aa      2.27717        0.726508        0.510879    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97749790     iterations=     9 aa    -0.669507        -1.95082        -1.40959    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99758425     iterations=     7 aa      2.52269        -1.23871       -0.300442    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.57640095     iterations=    19 aa     -2.37760       -0.391858       -0.741277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86307216     iterations=     9 aa    -0.104643E-01    0.201546         1.48195    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57640095     iterations=    12 aa     -1.44693        -1.77169       -0.203925E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27524365     iterations=    11 aa     -1.55360        0.395159        0.170981E-01
guidesymopt> BEST orientation guidesym value     -20.57640095     for aa     -2.377597325       -0.3918583912       -0.7412765017     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3314228     RMS=    0.7518601712E-02
guidesymcheck> mean and sd:         0.4243747481        0.2807156697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2682321646        1.2682321646       -3.5924111501
guidesymcheck> mean and sd:         0.4373895985        0.3126283920 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.4518755091        1.8893555134       -2.7174728482
      45        1.6802650593        1.7863408035       -3.5946234226
guidesymcheck> suggest replacing atom       45 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65719 E=     -118.9837396360 steps=   85 RMS= 0.55084E-02                               t=     3962.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65720 E=     -119.6736903867 steps=   83 RMS= 0.73825E-02                               t=     3962.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65721 E=    -120.324175238113     steps=  120 RMS= 0.68492E-02 Markov E=    -120.331422841932     t=     3962.5
guidesymopt> initial guidesym value for identity orientation=    -19.70677558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98069913    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01836220     iterations=    15 aa      2.07772        -1.05008        -1.36168    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96095717     iterations=    10 aa    -0.329782         2.21570        -1.49525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25851588     iterations=     8 aa     -1.95362        0.251351        0.790499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17154707     iterations=    15 aa      1.22181         2.04786        0.311163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41114259     iterations=    17 aa     0.816909        -2.38224        0.918806    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41114259     iterations=    14 aa    -0.800274        -2.18529        0.293444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08892974     iterations=     6 aa     -1.82423        0.509677       -0.797143    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41114259     iterations=    14 aa     -1.90425        -1.34394       -0.320168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31552101     iterations=    17 aa      1.13356         2.47403        -1.29528    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41114259     iterations=    10 aa    -0.299527        0.918535         1.78455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09874921     iterations=    14 aa     0.569103         2.12497         1.98874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01836220     iterations=    11 aa    -0.194213         2.22386         1.18491    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41114259     iterations=    13 aa      1.03120       -0.596780        -2.67697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98298698     iterations=     5 aa     0.933428       -0.850861       -0.628296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01377484     iterations=    10 aa    -0.871191       -0.253885       -0.956920E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02002191     iterations=     8 aa      2.20458        0.521926         1.64198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29071222     iterations=    14 aa     0.927185        0.101020E-01     1.50432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29071222     iterations=    20 aa    -0.887694         2.16423       -0.393452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02732868     iterations=    12 aa      2.35256       -0.422844        -1.23923    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41114259     iterations=    20 aa     0.332743        0.770997        0.438285    
guidesymopt> BEST orientation guidesym value     -20.41114259     for aa     0.3327426587        0.7709965182        0.4382847482     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3241752     RMS=    0.6849245451E-02
guidesymcheck> mean and sd:         0.5340623877        0.4503783819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.4076209128        2.4076209128       -3.6716655454
guidesymcheck> mean and sd:         0.4885621708        0.3556823310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65722 E=    -119.813013197328     steps=  114 RMS= 0.77090E-02 Markov E=    -120.324175238113     t=     3962.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65723 E=    -120.232715189391     steps=  116 RMS= 0.77890E-02 Markov E=    -120.324175238113     t=     3962.6
guidesymopt> initial guidesym value for identity orientation=    -19.86702902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32394593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06224351     iterations=    28 aa      2.16709       -0.698764        -1.90989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09289546     iterations=     9 aa      1.10087        -1.23765        -1.52869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12355686     iterations=    11 aa      1.57081        -1.48193       -0.593459    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51585099     iterations=     8 aa     -1.00431         1.03885        0.657354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23898739     iterations=     6 aa     0.767151         2.13703         1.10745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25222689     iterations=    12 aa     0.323645         2.27025        0.862293E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49662792     iterations=    12 aa    -0.165160        -1.05407        -2.09259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12234115     iterations=    11 aa      1.33608         1.03187        0.635675    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51585099     iterations=     9 aa      1.48112        -1.03849        0.857585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26842198     iterations=    10 aa    -0.854214       -0.304504       -0.762217E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13870798     iterations=     9 aa      2.02284         1.87399         1.14016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18547591     iterations=    12 aa     -1.22928        0.246777E-01    -1.24348    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51585099     iterations=     8 aa    -0.656227         1.25363        0.185841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31078477     iterations=    18 aa     -2.27321        0.479378        0.744713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11459787     iterations=     7 aa     0.969020         1.28096         2.23080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04079682     iterations=     8 aa     -1.04259        0.932911E-02     2.47518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09289546     iterations=     9 aa     0.819928         1.42554         1.48938    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64326065     iterations=    18 aa     -2.06826         1.87536        -1.43491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09036769     iterations=     9 aa     -2.97844       -0.625536E-01   -0.252218    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67780140     iterations=    21 aa     0.205158        0.840997        0.760572    
guidesymopt> BEST orientation guidesym value     -20.67780140     for aa     0.2051577199        0.8409974242        0.7605715199     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2327152     RMS=    0.7789001206E-02
guidesymcheck> mean and sd:         0.4756786467        0.4172489669 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        2.1204727615        2.1204727615       -3.7123839027
      49        2.1224810347        2.1224810347       -3.6828963797
guidesymcheck> suggest replacing atom       49 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65724 E=     -119.2781220420 steps=   72 RMS= 0.79688E-02                               t=     3962.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65725 E=     -118.6213230462 steps=   70 RMS= 0.73049E-02                               t=     3962.8
guidesymcheck> mean and sd:         0.4743630773        0.3945418333 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.7131734110        2.4305271097       -3.2295550356
      47        1.8991673350        2.5775515799       -3.9223824195
guidesymcheck> suggest replacing atom       47 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65726 E=     -118.3260944943 steps=   67 RMS= 0.38665E-02                               t=     3962.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65727 E=     -119.4175150901 steps=  131 RMS= 0.66688E-02                               t=     3962.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65728 E=    -119.442686508864     steps=  139 RMS= 0.72049E-02 Markov E=    -120.232715189391     t=     3962.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65729 E=    -119.830737743774     steps=  128 RMS= 0.73118E-02 Markov E=    -120.232715189391     t=     3963.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65730 E=    -119.670978455097     steps=  132 RMS= 0.50688E-02 Markov E=    -120.232715189391     t=     3963.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65731 E=    -119.764806344491     steps=  127 RMS= 0.79956E-02 Markov E=    -120.232715189391     t=     3963.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65732 E=    -120.013911678846     steps=   94 RMS= 0.60209E-02 Markov E=    -120.232715189391     t=     3963.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65733 E=    -120.373253249031     steps=   87 RMS= 0.76784E-02 Markov E=    -120.232715189391     t=     3963.3
guidesymopt> initial guidesym value for identity orientation=    -19.77246384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24009330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31007186     iterations=    15 aa    -0.903842       -0.250794       -0.952391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07795021     iterations=    14 aa     -2.02681         1.22441         1.94959    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53061519     iterations=    19 aa     0.219065E-01    -2.35093        0.814670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53957661     iterations=    22 aa    -0.685814        -1.07479        -2.01956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24009330     iterations=    10 aa      2.39783        0.291270        -1.11504    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01711344     iterations=     9 aa    -0.980740        0.995386        0.748404    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95980572     iterations=     9 aa      1.21402        0.581528E-01   -0.656966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53061519     iterations=    16 aa     0.577155        0.724466        0.159944    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24009330     iterations=    13 aa    -0.165218E-01     2.19862        0.475516    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53061519     iterations=    13 aa     -2.39458        0.719264        -1.11326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06423061     iterations=     9 aa     0.558973E-01    -1.17334         2.22295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22460267     iterations=    13 aa     -1.43767        0.702148       -0.557149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53061519     iterations=    15 aa     -2.35710         1.00915        -1.19917    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99978988     iterations=    12 aa    -0.285206E-01     2.61551       -0.457322    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53061519     iterations=    12 aa     0.824445        -2.35585         1.10675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24305750     iterations=    31 aa      1.79138        -1.84712        -1.61887    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18928123     iterations=    11 aa      1.41656        -1.21694         1.49439    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53957661     iterations=    24 aa     -2.40632       -0.812325         1.41079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85516856     iterations=     8 aa     -1.37111         1.43640        0.723481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19736842     iterations=     8 aa      1.26416        -1.93666       -0.212208    
guidesymopt> BEST orientation guidesym value     -20.53957661     for aa     -2.406321372       -0.8123253262         1.410787936     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3732532     RMS=    0.7678357790E-02
guidesymcheck> mean and sd:         0.4218484667        0.2570812179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4820713633        0.3650281378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2463028093        2.8854346580       -3.3579059081
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65734 E=    -120.229236094480     steps=   81 RMS= 0.76263E-02 Markov E=    -120.373253249031     t=     3963.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65735 E=    -120.460009894176     steps=   87 RMS= 0.62623E-02 Markov E=    -120.373253249031     t=     3963.4
guidesymopt> initial guidesym value for identity orientation=    -19.53251610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40255634    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55611289     iterations=    15 aa     0.916926        0.348499       -0.826382    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06657951     iterations=    12 aa    -0.146045       -0.662277        -1.67522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22249032     iterations=     9 aa      2.34326        0.742955         1.20693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40255634     iterations=    13 aa     -1.70754         1.39635        0.294305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40255634     iterations=     8 aa    -0.557597        -1.02412        -2.03959    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.55611289     iterations=    14 aa     0.788764        0.541900       -0.386967    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55611289     iterations=    14 aa      1.11161       -0.473057        -2.19995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14505235     iterations=    16 aa      2.15602       -0.580776        -1.13229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40255634     iterations=    14 aa     0.128734       -0.979866       -0.907505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81957530     iterations=    15 aa      3.21804        0.771671        0.440229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75334353     iterations=     8 aa     -1.13575       -0.975328E-01    -2.45573    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.55611289     iterations=     8 aa     -1.15313        0.952968         2.90051    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99228895     iterations=    16 aa      1.45340       -0.619217       -0.500967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89178368     iterations=     7 aa     -1.82368         1.76595         1.32555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90733293     iterations=    13 aa     0.542331       -0.597925         1.24531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40255634     iterations=    11 aa    -0.163139        -1.03492        -1.43001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92190424     iterations=    14 aa     -1.82949         1.36691         1.88528    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02396695     iterations=     8 aa     -2.65983         1.07511        0.312350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86466816     iterations=     9 aa      1.07115       -0.485687        0.163603    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55611289     iterations=    15 aa     0.515341        0.804960        0.350418    
guidesymopt> BEST orientation guidesym value     -20.55611289     for aa     0.5153407550        0.8049602585        0.3504177634     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4600099     RMS=    0.6262283983E-02
guidesymcheck> mean and sd:         0.5113523652        0.4044379510 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4984930990        0.3922834069 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65736 E=    -120.102035543649     steps=   86 RMS= 0.68284E-02 Markov E=    -120.460009894176     t=     3963.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65737 E=    -120.187678006253     steps=   67 RMS= 0.79764E-02 Markov E=    -120.460009894176     t=     3963.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65738 E=    -119.800472722354     steps=   70 RMS= 0.62045E-02 Markov E=    -120.460009894176     t=     3963.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65739 E=    -120.094671283187     steps=   55 RMS= 0.65174E-02 Markov E=    -120.460009894176     t=     3963.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65740 E=    -119.049636055069     steps=   89 RMS= 0.60333E-02 Markov E=    -120.460009894176     t=     3963.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65741 E=    -119.870115959792     steps=   78 RMS= 0.77993E-02 Markov E=    -120.460009894176     t=     3963.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65742 E=    -120.469379942498     steps=   79 RMS= 0.61853E-02 Markov E=    -120.460009894176     t=     3963.8
guidesymopt> initial guidesym value for identity orientation=    -19.56592217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98647903    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02483294     iterations=    16 aa     -1.72352       -0.926869        -1.48292    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.07636881     iterations=    17 aa    -0.187949         2.23862         1.18727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07097797     iterations=     9 aa     -1.70312       -0.397764E-01     2.23485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80822168     iterations=    11 aa     0.833568       -0.997869       -0.534629E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58572425     iterations=    16 aa    -0.577232         1.08028         2.26566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68170705     iterations=     7 aa    -0.863084       -0.840934         1.66677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02483294     iterations=     8 aa    -0.535858         1.37845        0.671932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07097797     iterations=    10 aa     0.757149        -1.70741        0.258661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04920082     iterations=    14 aa     0.142591         2.42515        -2.10337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03801739     iterations=    12 aa     -1.45678        0.722942       -0.582455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15785421     iterations=    15 aa     0.795802         2.59314       -0.661976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24343444     iterations=     9 aa     -1.61810        -2.06239        -1.41000    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05048121     iterations=    14 aa    -0.322104        0.690259       -0.718244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24343444     iterations=     9 aa     -1.16522       -0.737992         2.49044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07097797     iterations=     9 aa     -1.18711        -1.65214        -1.14384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07097797     iterations=    13 aa      1.17362        -1.49840        0.596750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91423813     iterations=     9 aa     -1.91996       -0.262738       -0.468334    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01080442     iterations=    13 aa     0.771730E-02    0.904162        -2.46141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24343444     iterations=     9 aa      2.11593       -0.638792        0.625583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04920082     iterations=    10 aa     -1.27512         1.36653        -1.18061    
guidesymopt> BEST orientation guidesym value     -20.58572425     for aa    -0.5772315744         1.080283391         2.265657258     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4693799     RMS=    0.6185331634E-02
guidesymcheck> mean and sd:         0.5056934705        0.4028280230 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4839213828        0.3755539618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65743 E=    -120.647308358843     steps=   76 RMS= 0.70979E-02 Markov E=    -120.469379942498     t=     3963.8
guidesymopt> initial guidesym value for identity orientation=    -19.50389543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45795371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93877990     iterations=    13 aa     -1.57652       -0.225738        0.347824    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13693275     iterations=    10 aa     -1.10909       -0.279399         2.06567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68628832     iterations=    10 aa      1.82040         1.27101       -0.624938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13693275     iterations=    14 aa     -1.08636       -0.136247         1.84955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09149032     iterations=     9 aa      2.08993       -0.564155         1.40639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.67448675     iterations=    17 aa      1.73478         1.20847         1.31020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13693275     iterations=    18 aa    -0.710668        0.605579        0.331418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09149032     iterations=    18 aa    -0.736839         1.06505        0.659014    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48090400     iterations=    12 aa      1.12631       -0.447752        -2.15313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77220189     iterations=    10 aa     -2.81280       -0.857522       -0.248439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09149032     iterations=     8 aa     -1.15620        -1.67744        -1.09999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71837338     iterations=    10 aa    -0.472399         1.83453       -0.729960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77893289     iterations=     9 aa      1.23637       -0.169680        0.587931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80013433     iterations=    13 aa      1.25743        0.365315E-01   -0.791924    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.48090400     iterations=    10 aa     -2.30255       -0.147307       -0.820275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77220189     iterations=     8 aa     0.937855        -2.81233        0.290658    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09149032     iterations=    19 aa     -2.61262       -0.319594        -1.92397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74701965     iterations=     9 aa    -0.841645       -0.629433E-01    -1.73408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77893289     iterations=     8 aa      1.28591        0.345646         1.27119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74676729     iterations=    10 aa     -1.87583        -2.51079       -0.769763    
guidesymopt> BEST orientation guidesym value     -20.48090400     for aa      1.126312671       -0.4477524396        -2.153134679     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6473084     RMS=    0.7097919656E-02
guidesymcheck> mean and sd:         0.5157730453        0.4093384061 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4890862160        0.3669569082 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65744 E=    -120.195781518702     steps=   76 RMS= 0.74256E-02 Markov E=    -120.647308358843     t=     3963.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65745 E=    -118.822580515049     steps=  117 RMS= 0.79524E-02 Markov E=    -120.647308358843     t=     3964.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65746 E=    -120.647529289974     steps=   63 RMS= 0.72399E-02 Markov E=    -120.647308358843     t=     3964.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65747 E=    -119.461133998944     steps=   71 RMS= 0.61257E-02 Markov E=    -120.647529289974     t=     3964.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65748 E=    -120.023642491163     steps=   55 RMS= 0.63938E-02 Markov E=    -120.647529289974     t=     3964.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65749 E=    -119.878109126326     steps=   81 RMS= 0.64881E-02 Markov E=    -120.647529289974     t=     3964.1
guidesymopt> initial guidesym value for identity orientation=    -19.46606474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30933499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66052977     iterations=     8 aa     0.704591E-01    -1.49306       -0.895459    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30933499     iterations=    24 aa     -2.42963        0.689443E-01    0.916827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80521733     iterations=     8 aa      1.56927        0.127534        0.248946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10934314     iterations=    21 aa     -2.15855         1.85298        0.284216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81656760     iterations=    13 aa      1.27236        0.564726         1.58051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96718763     iterations=     8 aa     -1.13509        0.893723        -2.22361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96718763     iterations=     8 aa      1.89164        -1.56327        -1.47420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66052977     iterations=    12 aa    -0.865077         1.47575       -0.969131E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79579451     iterations=     9 aa    -0.581516         2.09007        -1.90664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85451084     iterations=    10 aa      1.62131        -1.11468        0.598393    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.30933499     iterations=    13 aa     0.605900       -0.662277        0.187762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79579451     iterations=    17 aa     -1.01635         1.70321        -1.59291    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.40132782     iterations=     6 aa      1.08172       -0.646697        -2.48987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79579451     iterations=    11 aa     0.980877        -1.39393        -1.64069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80521733     iterations=     7 aa    -0.759649         1.67787        -1.61128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66052977     iterations=     7 aa    -0.234029E-01     1.78706       -0.855020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30933499     iterations=    14 aa     0.459911       -0.770903       -0.190780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82956080     iterations=    14 aa    -0.151041        0.549075        -1.38284    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70685517     iterations=     9 aa     0.225262       -0.104291        -3.08180    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.40132782     iterations=    13 aa    -0.987828        0.952190         2.76220    
guidesymopt> BEST orientation guidesym value     -20.40132782     for aa      1.081720075       -0.6466971874        -2.489866989     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8781091     RMS=    0.6488115247E-02
guidesymcheck> mean and sd:         0.4804376237        0.3393909677 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5121003365        1.5121003365       -3.6074676173
guidesymcheck> mean and sd:         0.4816700750        0.3385896478 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65750 E=    -118.954627993273     steps=  152 RMS= 0.54052E-02 Markov E=    -119.878109126326     t=     3964.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65751 E=    -119.346241502643     steps=  113 RMS= 0.48098E-02 Markov E=    -119.878109126326     t=     3964.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65752 E=    -118.432893754843     steps=  129 RMS= 0.74436E-02 Markov E=    -119.878109126326     t=     3964.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65753 E=    -119.369047336609     steps=   75 RMS= 0.61553E-02 Markov E=    -119.878109126326     t=     3964.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65754 E=    -119.387011056506     steps=   57 RMS= 0.79342E-02 Markov E=    -119.878109126326     t=     3964.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65755 E=    -119.974082868721     steps=  122 RMS= 0.77040E-02 Markov E=    -119.878109126326     t=     3964.5
guidesymopt> initial guidesym value for identity orientation=    -19.81010565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13539057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97243212     iterations=     7 aa     -1.90809       -0.377478         1.44523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00513155     iterations=     7 aa     0.366984        -2.54275        -1.44647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99628545     iterations=     9 aa     -1.40180        -2.05674       -0.870733    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45599909     iterations=    11 aa    -0.946433E-01    -1.01508        -1.35577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35638130     iterations=     9 aa     -1.33528         1.98905        0.254300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94948262     iterations=    15 aa    -0.249468       -0.369366        -3.01154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02952524     iterations=    10 aa     0.558979         3.25929        0.509034E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33044990     iterations=    28 aa      1.99235         2.07771         1.49252    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87904367     iterations=    12 aa    -0.719604        -1.13927         2.17631    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59127024     iterations=     8 aa     0.659959        0.728121        0.172861    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59127024     iterations=    11 aa     0.811499E-01     1.07068         1.37701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23227692     iterations=    24 aa     0.332092        -1.48236         2.43687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27846297     iterations=     8 aa      1.29439       -0.366778       -0.356626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15654975     iterations=     8 aa    -0.237061         1.96531        -2.05403    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08233879     iterations=    16 aa     -1.42600         2.04448        0.686976    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35638130     iterations=    10 aa     0.781811         2.34144       -0.593584    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.58916252     iterations=    10 aa     0.665960        -2.40873         1.03035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12770904     iterations=    18 aa     -1.17473        0.818559       -0.621249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33044990     iterations=    10 aa    -0.352612        0.912116       -0.604294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27839857     iterations=    15 aa    -0.555286       -0.675842        0.336721    
guidesymopt> BEST orientation guidesym value     -20.59127024     for aa     0.6599587509        0.7281214590        0.1728613034     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9740829     RMS=    0.7704032547E-02
guidesymcheck> mean and sd:         0.4821289519        0.3479253116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.9205795931        1.9205795931       -3.3926531619
guidesymcheck> mean and sd:         0.4524735545        0.2848358209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3757845438        1.8984495637       -3.1152568862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65756 E=    -119.296479306022     steps=  149 RMS= 0.74468E-02 Markov E=    -119.974082868721     t=     3964.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65757 E=    -119.045088764246     steps=   97 RMS= 0.64732E-02 Markov E=    -119.974082868721     t=     3964.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65758 E=    -120.316907478525     steps=  107 RMS= 0.76162E-02 Markov E=    -119.974082868721     t=     3964.8
guidesymopt> initial guidesym value for identity orientation=    -20.01906289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91129004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26560921     iterations=    14 aa     0.165876E-02    0.539787        -1.31566    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91129004     iterations=    10 aa    -0.238331         1.13648         1.89828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19564603     iterations=    18 aa    -0.242468        -2.28760        -2.21446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12956710     iterations=     9 aa     -1.18452         1.18941         1.24348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02180445     iterations=     8 aa      1.86660        0.911215         2.06278    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54507319     iterations=    14 aa    -0.506001        -1.83451        0.984604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15137061     iterations=    17 aa     0.212825        0.937660E-01    -2.39417    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91129004     iterations=    10 aa     0.136543         1.04589         1.29839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26560921     iterations=    14 aa    -0.613346       -0.453043         2.98054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53868671     iterations=    10 aa     -2.17032         1.45817        0.228289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23742152     iterations=    11 aa     -2.16525        0.583665       -0.602363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58088149     iterations=    15 aa     0.490397       -0.583096        0.492533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58166889     iterations=     5 aa    -0.995844        0.793794        0.685778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26560921     iterations=    14 aa     -2.14896        -2.08776       -0.762158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62457836     iterations=    10 aa     -1.17481         2.28130         1.32789    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91129004     iterations=    12 aa      1.10407       -0.392246        -1.94315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60304739     iterations=    22 aa     -2.15775        -1.87002         1.60351    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46898813     iterations=     7 aa    -0.194269         1.15631       -0.170984    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56704175     iterations=    12 aa     -1.80131        -2.03331        -1.39527    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15137061     iterations=    19 aa     0.171806        0.126330        -1.95806    
guidesymopt> BEST orientation guidesym value     -20.91129004     for aa     0.1365433222         1.045888360         1.298392121     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3169075     RMS=    0.7616222203E-02
guidesymcheck> mean and sd:         0.4527429126        0.3561801270 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6174825253        1.6174825253       -3.5485942212
guidesymcheck> mean and sd:         0.4319672327        0.3023959139 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65759 E=    -119.263228922362     steps=  124 RMS= 0.64812E-02 Markov E=    -120.316907478525     t=     3964.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65760 E=    -120.334019983414     steps=   72 RMS= 0.66170E-02 Markov E=    -120.316907478525     t=     3964.9
guidesymopt> initial guidesym value for identity orientation=    -20.23546956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55399698    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74702689     iterations=    10 aa     -1.15050        0.793124E-01   -0.851354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47551773     iterations=    11 aa    -0.412651        -2.31054         1.79802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49568208     iterations=    15 aa    -0.443534       -0.612754        -2.54966    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68219998     iterations=    17 aa     -1.78317       -0.381268       -0.525685    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60855963     iterations=    11 aa      1.72071         2.26207         1.59619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55399698     iterations=     9 aa     0.356426       -0.697006         1.12697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54938061     iterations=    18 aa     -2.68701       -0.644751         1.09319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28299084     iterations=    17 aa      1.32706         1.38565        0.877882    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30735396     iterations=     8 aa    -0.247661        0.177779E-01     2.89582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50123769     iterations=    14 aa     -1.21747        0.719972         1.18029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10489463     iterations=     5 aa     0.610364         1.78966        -1.63622    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05819855     iterations=    19 aa      1.01068       -0.989601        -2.67388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11432410     iterations=    12 aa     -2.07511       -0.601678        -1.20654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60855963     iterations=     9 aa      1.77352        -1.16192        0.227067    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05819855     iterations=     9 aa      1.08802       -0.177430        -1.62503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53163400     iterations=     9 aa     -2.38577       -0.649821         1.36356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74702689     iterations=     9 aa      2.00141       -0.891673        -1.00456    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05819855     iterations=     7 aa      1.05745       -0.802540        -2.46888    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47551773     iterations=     7 aa     0.568207        -1.52851        -1.95322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33230931     iterations=     8 aa     0.471856        0.519957        -2.68552    
guidesymopt> BEST orientation guidesym value     -21.05819855     for aa      1.010682031       -0.9896014497        -2.673883043     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3340200     RMS=    0.6616983462E-02
guidesymcheck> mean and sd:         0.4463825109        0.3607733399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.6151180891        1.6151180891       -3.2589146356
guidesymcheck> mean and sd:         0.4200660876        0.3037593420 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65761 E=    -118.219455887700     steps=   92 RMS= 0.75586E-02 Markov E=    -120.334019983414     t=     3965.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65762 E=    -118.912362712815     steps=  135 RMS= 0.78225E-02 Markov E=    -120.334019983414     t=     3965.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65763 E=    -119.210951411189     steps=  145 RMS= 0.54210E-02 Markov E=    -120.334019983414     t=     3965.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65764 E=    -120.099422047831     steps=  101 RMS= 0.51920E-02 Markov E=    -120.334019983414     t=     3965.3
guidesymopt> initial guidesym value for identity orientation=    -20.41161952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56823418    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84408667     iterations=    29 aa      1.05820        0.524333         2.31568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51236360     iterations=     9 aa     0.670309       -0.353976        -1.75181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56823418     iterations=    14 aa      3.02364       -0.666833        0.189737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52347486     iterations=     8 aa    -0.772646       -0.381338        -1.47071    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36639847     iterations=    13 aa    -0.677299        -2.27183        -2.10472    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84833866     iterations=    20 aa    -0.526516       -0.886857        0.476972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56823418     iterations=    16 aa    -0.164743        0.382695E-01     2.49035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65571602     iterations=    16 aa     -1.03120       -0.424247        0.260865E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84833866     iterations=     8 aa      2.14774        -1.41905        -1.40794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65571602     iterations=    14 aa     0.258677        -1.48014         2.36061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45602529     iterations=    11 aa    -0.214087        -3.14029        0.194836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52347486     iterations=     8 aa     0.162201         2.37025        0.256329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42836538     iterations=    10 aa     0.518356        -1.65263        0.351383    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76480917     iterations=    17 aa      1.18404         1.07049        -2.90754    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45602529     iterations=    11 aa     0.909123E-01   -0.979563E-01    -1.31363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19313555     iterations=    11 aa      1.71844        0.248492       -0.639639    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39762119     iterations=    12 aa      1.47314         1.22384       -0.628760    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65571602     iterations=     8 aa      1.29787        -2.17081        -1.55600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52371374     iterations=     8 aa     -1.15965        -1.08884        -2.47571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84408667     iterations=     7 aa    -0.372441E-01    -1.00310        -1.47840    
guidesymopt> BEST orientation guidesym value     -20.84833866     for aa    -0.5265159456       -0.8868568419        0.4769716081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0994220     RMS=    0.5192030753E-02
guidesymcheck> mean and sd:         0.4396061298        0.2693915023 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4461513630        0.2991350538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6069453255        1.9745564746       -3.6498702387
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65765 E=    -119.896110358761     steps=  102 RMS= 0.72929E-02 Markov E=    -120.099422047831     t=     3965.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65766 E=    -120.098896260797     steps=   65 RMS= 0.69504E-02 Markov E=    -120.099422047831     t=     3965.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65767 E=    -119.962787878123     steps=  138 RMS= 0.75420E-02 Markov E=    -120.098896260797     t=     3965.5
guidesymopt> initial guidesym value for identity orientation=    -20.62666509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05550347    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41644656     iterations=    11 aa     -1.05378       -0.492690         2.22416    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41644656     iterations=    12 aa     -1.01141       -0.236920E-01     1.48410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80078403     iterations=     8 aa     0.323830         2.32052        -1.31229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41644656     iterations=    15 aa    -0.859450        0.364024        0.704703    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44574894     iterations=    13 aa     0.302003        0.985261E-01   -0.148867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80078403     iterations=     8 aa     0.852973       -0.713897       -0.205488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.94854352     iterations=    13 aa     0.286189        0.944860        0.796786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37831263     iterations=     8 aa      1.15856         1.00244        -2.08818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58660955     iterations=    15 aa      1.00754         1.02928       -0.905796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56894790     iterations=     8 aa    -0.239351         1.78254        -2.03215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08064299     iterations=    14 aa     -2.97198       -0.582347        0.357294    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94854352     iterations=    12 aa    -0.790655         1.04304         2.47037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66041744     iterations=    13 aa      1.90305        0.654332        -1.37164    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.41644656     iterations=    27 aa     -2.83210        -1.33160        -1.44204    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94854352     iterations=    10 aa     -1.81811        -1.23304       -0.280128    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08064299     iterations=    10 aa     0.252799       -0.955726E-01     1.27512    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58660955     iterations=     8 aa    -0.708138        -1.62163       -0.264921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72610486     iterations=    15 aa     -1.11104        -1.68255         1.22769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38196567     iterations=     8 aa     0.841551         1.32215        0.428294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94854352     iterations=     8 aa     -2.38481        0.681812        -1.16167    
guidesymopt> BEST orientation guidesym value     -21.41644656     for aa     -1.011405743       -0.2369197483E-01     1.484104064     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9627879     RMS=    0.7542041752E-02
guidesymcheck> mean and sd:         0.3990093304        0.3477378863 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6634327612        1.6634327612       -2.7169157946
guidesymcheck> mean and sd:         0.4127206278        0.3671693976 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.6270943432        1.6458557874       -3.8533664560
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65768 E=    -119.739065201970     steps=  109 RMS= 0.62240E-02 Markov E=    -119.962787878123     t=     3965.6
guidesymopt> initial guidesym value for identity orientation=    -20.51014514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56857598    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43321003     iterations=     6 aa      2.35985       -0.174363        0.761403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92509559     iterations=    13 aa     0.164340        -1.21916        -1.36033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74133171     iterations=    13 aa      1.10528        0.873931        0.980432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74133171     iterations=    18 aa     0.488939        -1.71620        -2.20977    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43321003     iterations=    11 aa     -2.17653        -1.87560        -1.37975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69067436     iterations=     9 aa    -0.748787        -2.02295         1.20731    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87337906     iterations=     8 aa     0.678779       -0.531555         2.32421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.01699431     iterations=     6 aa      1.06533        0.132816        -1.31352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20109840     iterations=    13 aa     0.576770        -1.13142         2.17729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.20109840     iterations=    10 aa     -1.10337       -0.412154E-01    -1.43417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98569629     iterations=    15 aa     0.361104        -1.03924       -0.563156    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55492187     iterations=     9 aa      1.11697         1.76451         1.57455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92509559     iterations=    14 aa     0.914345       -0.652579        0.852456E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52255549     iterations=     8 aa     -1.22991       -0.967839       -0.197042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64955345     iterations=    10 aa     -1.23832       -0.459000        -1.64888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61387159     iterations=     7 aa    -0.598917E-03    -1.30310       -0.212347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65424667     iterations=    28 aa      1.09041        0.907324        -1.01981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97490841     iterations=    17 aa     0.234018       -0.132226        0.770527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81290277     iterations=     9 aa     -1.01388         2.01006       -0.445117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20109840     iterations=    15 aa     -1.11905        0.159487E-01    -1.52606    
guidesymopt> BEST orientation guidesym value     -21.43321003     for aa     -2.176526902        -1.875597696        -1.379747764     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7390652     RMS=    0.6223966203E-02
guidesymcheck> mean and sd:         0.3999958222        0.3531913689 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4676964682        1.4676964682       -3.0188569236
guidesymcheck> mean and sd:         0.3754412050        0.3124221552 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.3494730679        2.8171695361       -3.0188569236
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65769 E=    -119.584958424039     steps=  151 RMS= 0.75430E-02 Markov E=    -119.739065201970     t=     3965.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65770 E=    -119.682327123942     steps=   90 RMS= 0.76342E-02 Markov E=    -119.739065201970     t=     3965.8
guidesymopt> initial guidesym value for identity orientation=    -20.37074360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52302492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61560342     iterations=    10 aa     -1.62188        0.831771         2.18812    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98725327     iterations=    13 aa      1.96689        -1.97943        -1.42829    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48276772     iterations=    11 aa      1.06246       -0.925985         1.11563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68567921     iterations=    11 aa     -1.66973        0.788641       -0.753861    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68567921     iterations=    14 aa     -1.75761       -0.302779        0.118713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.92912258     iterations=    17 aa     -1.94391        0.617742        0.452205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33226308     iterations=    16 aa    -0.557987         1.86887         1.69515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52302492     iterations=     8 aa     0.679480        -2.93104        0.441487E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47069656     iterations=     9 aa      1.72245        0.739060        0.781520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92912258     iterations=    13 aa      1.21523        0.234056E-01     1.20928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48276772     iterations=    10 aa     -1.59106         1.13848         1.04539    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.34104571     iterations=    10 aa      2.24840       -0.602854        0.574136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71037360     iterations=    11 aa    -0.246940         2.49432        0.345415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58682872     iterations=    10 aa    -0.691227         1.32778        0.855294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92912258     iterations=     9 aa     -1.48295         1.35925       -0.988653E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61560342     iterations=    10 aa     0.912110        -1.68257         1.10146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68567921     iterations=     7 aa     0.605001         1.51047         1.79542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76946188     iterations=     9 aa     -2.29927         1.13463        -1.26750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47069656     iterations=     9 aa     0.448011        -2.12557        -1.61002    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43247848     iterations=     9 aa    -0.397712         1.05985        -2.14347    
guidesymopt> BEST orientation guidesym value     -21.34104571     for aa      2.248401795       -0.6028536411        0.5741357049     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6823271     RMS=    0.7634225650E-02
guidesymcheck> mean and sd:         0.4090975598        0.3483141229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6302615401        1.6302615401       -3.7452231518
guidesymcheck> mean and sd:         0.3838165155        0.3093699569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3593263866        1.3800604289       -2.7595531642
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65771 E=    -119.030534858968     steps=  110 RMS= 0.78724E-02 Markov E=    -119.682327123942     t=     3965.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65772 E=    -119.619469141990     steps=   88 RMS= 0.73677E-02 Markov E=    -119.682327123942     t=     3965.9
guidesymopt> initial guidesym value for identity orientation=    -20.33706043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79726236    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93321858     iterations=    13 aa    -0.657370       -0.687609        0.280173E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93321858     iterations=    20 aa      1.06952       -0.996474         2.83697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20339937     iterations=     9 aa     0.486274         1.92915         1.40176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16367265     iterations=     9 aa      1.19894        0.245008        -2.01103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46006028     iterations=    13 aa    -0.271382         1.23235        -2.33572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71685135     iterations=     5 aa    -0.496592       -0.525984       -0.709215    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.23598212     iterations=    11 aa     0.199685         1.07779        -1.83374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48073708     iterations=     7 aa     -1.33674        0.148483        0.682673E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40488643     iterations=     8 aa     -2.06467       -0.465596        -1.45928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93321858     iterations=    12 aa      2.22628        0.447440       -0.654963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49099657     iterations=    24 aa     0.378107        0.564020        -2.51232    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23598212     iterations=    12 aa     0.496235        -2.23598       -0.650619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36973416     iterations=    11 aa     0.523404        -1.64986        0.486038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78235581     iterations=     7 aa     -2.34123        0.541299        -1.08318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16367265     iterations=    11 aa     0.410364        0.918362       -0.309459    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57305570     iterations=    14 aa     0.926401         2.04430        -1.36597    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48073708     iterations=    10 aa      1.65795       -0.733624       -0.378759    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.23598212     iterations=     7 aa     0.169689         1.07339        -1.78661    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16367265     iterations=    13 aa     0.769799        0.718975        -1.03622    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.23598212     iterations=    12 aa     0.149315         1.07008        -1.75415    
guidesymopt> BEST orientation guidesym value     -21.23598212     for aa     0.1493147796         1.070080756        -1.754146597     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6194691     RMS=    0.7367749875E-02
guidesymcheck> mean and sd:         0.4158516847        0.3939724418 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6809537193        1.6809537193       -3.7972760479
      47        1.7247069910        1.7247069910       -3.2964090183
guidesymcheck> suggest replacing atom       47 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65773 E=     -118.8667089568 steps=   75 RMS= 0.69683E-02                               t=     3966.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65774 E=     -118.7677086981 steps=   81 RMS= 0.73283E-02                               t=     3966.0
guidesymcheck> mean and sd:         0.4372245561        0.4655978236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.6222519953        4.3469589863       -3.1161749353
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65775 E=    -119.040511713288     steps=   84 RMS= 0.67223E-02 Markov E=    -119.619469141990     t=     3966.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65776 E=    -119.799028389015     steps=   91 RMS= 0.60802E-02 Markov E=    -119.619469141990     t=     3966.1
guidesymopt> initial guidesym value for identity orientation=    -20.38445569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87656068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39486054     iterations=     9 aa      1.50740        0.188980        -1.54233    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07289404     iterations=     9 aa    -0.985170         1.10269        -2.89479    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.07289404     iterations=    11 aa      1.68407         1.41630       -0.102068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25017657     iterations=     9 aa     -1.53097        -1.30481        -1.50743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53442046     iterations=    14 aa     0.461826        -2.38563         1.67578    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39486054     iterations=    12 aa     -2.11818        0.174718        -1.52284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27539754     iterations=    12 aa      1.58451        -1.06138         1.46573    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.36835669     iterations=    18 aa     -2.40173        -1.68982        -1.48687    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27083242     iterations=     9 aa     0.602916       -0.745806        0.974704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39486054     iterations=    11 aa     0.697237         1.14077       -0.551451E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87656068     iterations=     8 aa      1.00643       -0.152754         1.04958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34928508     iterations=     8 aa      2.32596        -2.12135        0.527086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13556307     iterations=     8 aa    -0.632599        0.440657        0.325137    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54677880     iterations=     7 aa      1.48289       -0.632883E-01   -0.502130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37081483     iterations=    15 aa     -1.53191         1.52529        -1.79472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44340773     iterations=    18 aa     -1.40307        0.165469E-01     1.12644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46953541     iterations=     9 aa     0.453714E-01    -1.29701       -0.193381E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22552847     iterations=     7 aa     0.216708        -1.39392       -0.518624    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46953541     iterations=     7 aa      1.07832       -0.939317         1.36293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.07289404     iterations=     9 aa    -0.300128         2.36970        0.958821    
guidesymopt> BEST orientation guidesym value     -21.36835669     for aa     -2.401729645        -1.689815383        -1.486874152     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7990284     RMS=    0.6080211571E-02
guidesymcheck> mean and sd:         0.4422014358        0.4629799119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.8044787973        2.8044787973       -3.4824624345
guidesymcheck> mean and sd:         0.4069073757        0.3712911348 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.6294655800        4.4339443774       -3.4824624345
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65777 E=    -119.258334882040     steps=  154 RMS= 0.76514E-02 Markov E=    -119.799028389015     t=     3966.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65778 E=    -119.665799786117     steps=  132 RMS= 0.75275E-02 Markov E=    -119.799028389015     t=     3966.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65779 E=    -119.885290796505     steps=  107 RMS= 0.74177E-02 Markov E=    -119.799028389015     t=     3966.4
guidesymopt> initial guidesym value for identity orientation=    -20.20351458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46841336    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19738688     iterations=    14 aa     -1.34151         2.26721         1.29058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.97942637     iterations=    16 aa     -1.84904        -2.20352        -1.13889    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50819899     iterations=    11 aa    -0.551626        0.454640        -1.21729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31985105     iterations=     9 aa     0.296964E-01     1.45237        0.736890    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11973614     iterations=    11 aa     -2.09122        -1.53676         1.27014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38748291     iterations=    12 aa    -0.297196        -1.74286         2.00441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15200511     iterations=    11 aa     0.155055        0.876519         2.43670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38748291     iterations=    23 aa     -1.38633        0.338121       -0.627575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86044729     iterations=    13 aa     0.852573        0.356269        -1.04120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79304311     iterations=    19 aa     0.857881        0.489360       -0.520044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79304311     iterations=    27 aa     0.716651        0.662318       -0.101928    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11875726     iterations=    13 aa     0.638634E-01     1.06462        -1.41824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11875726     iterations=    18 aa     -3.01406       -0.959420        -1.52931    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19738688     iterations=    10 aa     -1.07290        0.379324        -2.02151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52342686     iterations=     9 aa    -0.517589         1.60980        0.667530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38748291     iterations=    11 aa     -1.34787        0.546288       -0.866493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.11875726     iterations=    12 aa     0.499756         1.08952        -2.07366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11973614     iterations=    14 aa    -0.391579        -1.14800        -2.25465    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19738688     iterations=    13 aa     -1.06132        0.202846        -1.75326    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19738688     iterations=     9 aa    -0.370861       -0.882637        0.750405    
guidesymopt> BEST orientation guidesym value     -21.19738688     for aa    -0.3708612766       -0.8826368073        0.7504048981     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8852908     RMS=    0.7417705122E-02
guidesymcheck> mean and sd:         0.3772836565        0.2467446284 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3868587611        0.2824136445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65780 E=    -119.566160889838     steps=   77 RMS= 0.61276E-02 Markov E=    -119.885290796505     t=     3966.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65781 E=    -119.909818014007     steps=   62 RMS= 0.67004E-02 Markov E=    -119.885290796505     t=     3966.5
guidesymopt> initial guidesym value for identity orientation=    -20.27581770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98897447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30268951     iterations=    15 aa     0.617777       -0.477306         1.83028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70534902     iterations=     8 aa    -0.208678       -0.178291        -2.68952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30268951     iterations=     9 aa      2.52373         1.04206       -0.862952    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03066455     iterations=     9 aa    -0.289668        0.956491       -0.799912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98897447     iterations=    11 aa     -2.27935       -0.246061       -0.750125    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58123747     iterations=    22 aa      1.95973       -0.474588         2.21003    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46649296     iterations=    14 aa     -2.09576       -0.616779        -1.07612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50767444     iterations=     8 aa     -1.79699         1.22505        -1.56746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98897447     iterations=    12 aa      1.00834        -2.31173         1.21356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98897447     iterations=    11 aa      1.05137       -0.921780        -2.69398    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04258834     iterations=    17 aa      1.02782        0.430790         1.88599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30268951     iterations=    16 aa      1.42692         2.09218       -0.465326    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04258834     iterations=    13 aa     0.200698        -1.00380        -1.35885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55173625     iterations=    15 aa     -1.68816       -0.519428        0.355382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53921232     iterations=    21 aa     -1.20275       -0.651997        0.532332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98897447     iterations=     8 aa    -0.255157         1.09627         1.83792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03066455     iterations=    22 aa     0.506904E-01     1.06629        -1.42016    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04258834     iterations=    15 aa    -0.974411         2.03587       -0.538155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98897447     iterations=    19 aa     -2.31184       -0.100704       -0.815044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98897447     iterations=    21 aa    -0.908299        -2.01951        0.400991    
guidesymopt> BEST orientation guidesym value     -21.04258834     for aa    -0.9744107012         2.035874433       -0.5381553062     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9098180     RMS=    0.6700435918E-02
guidesymcheck> mean and sd:         0.4296798149        0.3660698398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7859987931        1.7859987931       -3.4966138986
guidesymcheck> mean and sd:         0.4683661289        0.4456478158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.2310955056        3.1683827010       -3.6401715652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65782 E=    -120.103076451285     steps=  171 RMS= 0.62083E-02 Markov E=    -119.909818014007     t=     3966.7
guidesymopt> initial guidesym value for identity orientation=    -20.21497254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91278102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63598401     iterations=    14 aa     0.831697        0.674278        0.339082E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62983994     iterations=    10 aa     0.508218        0.676255        0.836366E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.18082707     iterations=    12 aa     -2.32084       -0.310085        0.859833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62983994     iterations=     9 aa     0.638587        0.559776       -0.304568    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64104334     iterations=     7 aa     0.399640E-02   -0.738190         1.06483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64104334     iterations=     7 aa    -0.665175       -0.323490        -1.08530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91897490     iterations=    22 aa      1.84859         1.95592         1.51274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49424016     iterations=     9 aa      1.73069       -0.795922         1.84712    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62983994     iterations=     7 aa     0.389633        -2.42477        0.828989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30845737     iterations=    13 aa      3.04882        0.560445E-01   -0.248332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72247155     iterations=    14 aa    -0.742373       -0.554813         2.26925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72247155     iterations=    18 aa     0.326670        -2.55680       -0.759570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34517739     iterations=    13 aa     -1.28724        0.940806         2.30941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91278102     iterations=    12 aa     -1.03065       -0.654367E-01    -1.38179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63598401     iterations=     9 aa     -1.89618         1.72386        -1.49781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31392174     iterations=    11 aa    -0.687319E-01    0.962139E-01   -0.524144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16538324     iterations=     9 aa     -1.31145        -1.92080         2.05045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34517739     iterations=    16 aa      1.16504        -1.85490         1.23769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91897490     iterations=     8 aa      1.10972        -1.82992       -0.383381    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23583104     iterations=     8 aa     0.276821        -1.83910        -1.41255    
guidesymopt> BEST orientation guidesym value     -21.18082707     for aa     -2.320843550       -0.3100848190        0.8598330161     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1030765     RMS=    0.6208263972E-02
guidesymcheck> mean and sd:         0.3893677255        0.3289245568 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4364574351        1.4364574351       -3.6919159829
      45        1.5766133678        1.5766133678       -3.2857239292
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65783 E=     -118.9405430506 steps=   86 RMS= 0.73869E-02                               t=     3966.7
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65784 E=     -120.1037809943 steps=   51 RMS= 0.58709E-02                               t=     3966.8
guidesymcheck> mean and sd:         0.4392867168        0.5084406704 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.9906996588        3.5673130265       -3.2891618407
      36        3.2965118095        4.7329692446       -3.6874976448
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65785 E=     -118.0631439848 steps=   63 RMS= 0.71342E-02                               t=     3966.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65786 E=     -119.7342225669 steps=   65 RMS= 0.72932E-02                               t=     3966.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65787 E=    -120.044105273760     steps=  113 RMS= 0.72973E-02 Markov E=    -120.103076451285     t=     3966.9
guidesymopt> initial guidesym value for identity orientation=    -20.33486150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02106822    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25187923     iterations=    10 aa     -1.13928         2.47557        0.366046    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31409496     iterations=     7 aa     0.495977        -1.46013        0.209117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50683446     iterations=    18 aa     0.230872        0.268956        -2.68828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02106822     iterations=    13 aa     -1.51042         1.56319       -0.131620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49479588     iterations=    17 aa     -2.00786        0.756031         1.56358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79324829     iterations=    13 aa      1.00047       -0.988594         2.76043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55831749     iterations=     9 aa      1.27607       -0.656605        -1.66899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33846721     iterations=    21 aa      2.17205       -0.104726        -1.40244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15336585     iterations=     8 aa     -1.13242        0.862065       -0.390159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25187923     iterations=    11 aa    -0.517546       -0.220529        -1.97356    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33846721     iterations=     5 aa    -0.707836         1.94430         1.16184    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02106822     iterations=    10 aa     0.362282E-01    -1.08837        -1.55078    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64544521     iterations=    10 aa     0.501633         2.12635         1.84822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28667056     iterations=    15 aa      1.23023         2.63374        0.142939    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23825824     iterations=     8 aa      2.63796         1.64901       -0.705374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49479588     iterations=    12 aa     0.166613         1.79946       -0.187029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74602360     iterations=    13 aa      2.26188       -0.409531E-01    0.746001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54582308     iterations=     6 aa     -2.44786        -1.89256        0.152895    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02106822     iterations=    20 aa      1.07789        0.209860         1.60410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50167726     iterations=    13 aa      2.50265       -0.484803         1.01244    
guidesymopt> BEST orientation guidesym value     -21.02106822     for aa     0.3622816929E-01    -1.088370910        -1.550779706     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0441053     RMS=    0.7297336380E-02
guidesymcheck> mean and sd:         0.4811647036        0.5197777239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        3.7876598307        3.7876598307       -3.6660405638
guidesymcheck> mean and sd:         0.4015463573        0.3044242164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9533315511        5.7409913818       -3.6660405638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65788 E=    -120.044869925426     steps=   63 RMS= 0.74903E-02 Markov E=    -120.044105273760     t=     3967.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65789 E=    -119.444222528193     steps=  115 RMS= 0.65370E-02 Markov E=    -120.044869925426     t=     3967.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65790 E=    -119.441567133685     steps=   83 RMS= 0.77708E-02 Markov E=    -120.044869925426     t=     3967.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65791 E=    -119.491024770086     steps=  118 RMS= 0.78837E-02 Markov E=    -120.044869925426     t=     3967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65792 E=    -119.066384825021     steps=   98 RMS= 0.68654E-02 Markov E=    -120.044869925426     t=     3967.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65793 E=    -120.010397519910     steps=  220 RMS= 0.72295E-02 Markov E=    -120.044869925426     t=     3967.3
guidesymopt> initial guidesym value for identity orientation=    -19.76035121    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81712909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05532807     iterations=    11 aa    -0.208048        -1.04051         2.09181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65716222     iterations=     6 aa    -0.335959         1.24427         1.25606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05926622     iterations=    13 aa    -0.549184         1.06615        -2.25612    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75647058     iterations=     9 aa     -1.08351       -0.734886         2.34815    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07392800     iterations=    15 aa    -0.450748         2.19190         1.98849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44460842     iterations=     9 aa      1.06331        0.391161        -1.01135    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00688067     iterations=    13 aa      1.36852       -0.332929        -1.34757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72337073     iterations=    12 aa    -0.263682E-01    -2.60238       -0.807742    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17378362     iterations=    16 aa    -0.718701        -1.50138       -0.735228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27692925     iterations=    10 aa     0.216180E-01    -3.18395        0.496954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08173142     iterations=    20 aa      2.05305       -0.970644        -1.28506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31993062     iterations=    24 aa     0.775567       -0.772882        0.574801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17378362     iterations=     7 aa      2.16350       -0.157228         2.06664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07392800     iterations=    10 aa     -1.35331       -0.548284        0.115819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65716222     iterations=     9 aa    -0.233157        -1.96348        0.445865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11314379     iterations=     8 aa     0.823633        0.331022       -0.416139    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81712909     iterations=    17 aa    -0.428448        -1.14929        -2.25655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27692925     iterations=    16 aa    -0.641454        -3.04821        0.502214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44460842     iterations=    11 aa     0.482719        -2.19097         1.02767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19029941     iterations=     8 aa    -0.138874         2.04400        -2.32871    
guidesymopt> BEST orientation guidesym value     -20.81712909     for aa    -0.4284481616        -1.149289870        -2.256553699     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0103975     RMS=    0.7229487019E-02
guidesymcheck> mean and sd:         0.4331945365        0.3237463808 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.8130257792        1.8130257792       -3.3347454837
guidesymcheck> mean and sd:         0.4606577257        0.3549269600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5863808392        2.8655686926       -3.3538961556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65794 E=    -120.370784224828     steps=  104 RMS= 0.56015E-02 Markov E=    -120.010397519910     t=     3967.4
guidesymopt> initial guidesym value for identity orientation=    -19.56772298    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60259058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28315059     iterations=    10 aa      1.70120        -1.75439       -0.123345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99714037     iterations=     7 aa     -1.43540         2.37026       -0.292701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28315059     iterations=     7 aa    -0.634185        0.311434        0.394775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54289817     iterations=    14 aa    -0.309113         1.00205       -0.967847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91060057     iterations=     6 aa     -1.17025       -0.658466        0.406751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93176963     iterations=     8 aa    -0.257081E-02    -2.48835         1.23210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49846106     iterations=    18 aa      2.20343         1.22240       -0.412728    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60259058     iterations=    14 aa     -2.23671        0.406445        0.578554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75688098     iterations=    13 aa     0.529910        -1.65153         1.95494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86557215     iterations=    10 aa      1.68116        0.437987        0.306127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79181640     iterations=     9 aa     -2.20045       -0.925026        -1.53101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99714037     iterations=    19 aa     0.239562E-01   -0.492772        -2.01709    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60259058     iterations=    15 aa    -0.255872        -1.09981        -1.98986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54289817     iterations=    11 aa      2.20990         1.17737         1.29469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49846106     iterations=    17 aa    -0.320465       -0.588644        0.145404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86848766     iterations=     7 aa    -0.862014        -1.95928         1.67792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84778430     iterations=     8 aa      1.96149         1.06682        -1.34753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49846106     iterations=    12 aa    -0.412901       -0.528245       -0.171981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89110551     iterations=    12 aa     -1.19661        0.271429E-01    0.258313    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49846106     iterations=     8 aa     0.691451E-02     2.53700        0.477307    
guidesymopt> BEST orientation guidesym value     -20.60259058     for aa     -2.236712970        0.4064449945        0.5785536023     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3707842     RMS=    0.5601517061E-02
guidesymcheck> mean and sd:         0.4488306036        0.3339138927 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.7157107827        1.7157107827       -3.4573684329
guidesymcheck> mean and sd:         0.4390964930        0.3118701899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4845346439        2.0848493786       -3.4583089663
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65795 E=    -120.389379556602     steps=  103 RMS= 0.70360E-02 Markov E=    -120.370784224828     t=     3967.5
guidesymopt> initial guidesym value for identity orientation=    -19.78974556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34117610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31929552     iterations=    24 aa      1.84682         1.66606       -0.189094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08474554     iterations=    19 aa     -1.10818         1.38949         1.03967    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19121511     iterations=     9 aa     0.772341        0.634203       -0.219051    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44858442     iterations=    17 aa    -0.383571E-01     1.14432        -1.36029    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55078735     iterations=     7 aa     0.531198       -0.755231       -0.465339    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01988737     iterations=    12 aa     -1.59392       -0.511716        -1.79893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31929552     iterations=    17 aa      2.64149        -1.00405       -0.943805    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98458095     iterations=     6 aa     -2.54763       -0.270070        0.446318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31929552     iterations=    16 aa     -3.22099        0.553080         1.01742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44858442     iterations=     8 aa     -1.14913        0.118657E-01     1.38719    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55078735     iterations=     8 aa    -0.466125E-01    -1.04281        -1.67305    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00896044     iterations=    10 aa    -0.882086E-01    0.146225        0.457646    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.55078735     iterations=     7 aa     -2.29566        -1.06473         1.13182    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55078735     iterations=    10 aa     0.243107         2.42852       -0.985687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92254695     iterations=    22 aa     -1.02805       -0.668308         1.66022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44858442     iterations=     9 aa     -1.01266        0.369156        0.781382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05536986     iterations=    17 aa     -1.34767        -1.75805        0.624119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80772566     iterations=     6 aa     0.396976        -2.04508         2.03126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08474554     iterations=    13 aa     0.422605         1.62301       -0.346802    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00896044     iterations=    11 aa     -2.10661        -2.20927       -0.227814    
guidesymopt> BEST orientation guidesym value     -20.55078735     for aa    -0.4661249528E-01    -1.042811099        -1.673052479     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3893796     RMS=    0.7036023509E-02
guidesymcheck> mean and sd:         0.4449823978        0.2828742283 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4697975997        0.3301614237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6624627132        2.7249644896       -3.4955837001
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65796 E=    -119.270506984068     steps=   94 RMS= 0.79260E-02 Markov E=    -120.389379556602     t=     3967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65797 E=    -120.260198086967     steps=   93 RMS= 0.79696E-02 Markov E=    -120.389379556602     t=     3967.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65798 E=    -119.293515409128     steps=   86 RMS= 0.58313E-02 Markov E=    -120.389379556602     t=     3967.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65799 E=    -119.398127964726     steps=   97 RMS= 0.48394E-02 Markov E=    -120.389379556602     t=     3967.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65800 E=    -120.469054754861     steps=   79 RMS= 0.65531E-02 Markov E=    -120.389379556602     t=     3967.8
guidesymopt> initial guidesym value for identity orientation=    -19.67857629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84241139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96370577     iterations=    12 aa     -2.03776        -1.96141        0.475143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26345076     iterations=    10 aa    -0.682302        0.278646        0.495956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40989528     iterations=    10 aa     -2.32192         1.55141        -1.78339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03989764     iterations=    13 aa    -0.703335        -1.27579         1.33576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40989528     iterations=    15 aa    -0.973438         1.04450         2.04166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01673602     iterations=    10 aa     0.480958         2.13010        0.993495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43788504     iterations=    12 aa     0.770733       -0.805155         2.56837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26345076     iterations=    12 aa     0.110943        -2.57199       -0.757296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87138618     iterations=    13 aa      1.42797        0.504792        -1.98664    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24968182     iterations=     8 aa     0.644292        0.725222        0.692347E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85225338     iterations=     8 aa     -1.55338        0.218056       -0.551421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40989528     iterations=    11 aa     -2.08425       -0.603611        -1.06220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08557082     iterations=    10 aa      2.11827        0.426413        0.706483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94114621     iterations=    11 aa    -0.826377         1.50403         2.20383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43206203     iterations=    15 aa     0.577370       -0.716896         2.40838    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84241139     iterations=    11 aa    -0.228508         2.33907       -0.757937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87138618     iterations=    14 aa     0.216064         1.20910       -0.208668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43206203     iterations=    12 aa    -0.873398        0.211841        -2.30864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96370577     iterations=     8 aa     0.387318         3.05106       -0.671683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96370577     iterations=    12 aa    -0.507806         2.91382       -0.620201    
guidesymopt> BEST orientation guidesym value     -20.84241139     for aa    -0.2285084208         2.339068566       -0.7579372611     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4690548     RMS=    0.6553121477E-02
guidesymcheck> mean and sd:         0.4335010068        0.3591185707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9564191385        1.9564191385       -3.4542085921
guidesymcheck> mean and sd:         0.4151302261        0.3020769403 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65801 E=    -120.524354557461     steps=   63 RMS= 0.48959E-02 Markov E=    -120.469054754861     t=     3967.9
guidesymopt> initial guidesym value for identity orientation=    -19.62348693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79015133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37309799     iterations=    10 aa    -0.987758        0.659771        -2.84070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41796758     iterations=    15 aa    -0.403633        -2.36769        -1.08546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03887246     iterations=     6 aa     -1.26411       -0.446372        0.998676E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91943134     iterations=    11 aa     -1.46118        -1.18655        0.264522E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94124988     iterations=    11 aa    -0.239334        -2.43637         1.11726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33361682     iterations=    10 aa      1.20128        0.458254        -1.38681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37309799     iterations=    12 aa    -0.993010        0.509023        -2.64050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13223418     iterations=    13 aa    -0.729111        -1.34429       -0.777753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87812071     iterations=    10 aa     -1.48557        0.646480       -0.985701    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79015133     iterations=    11 aa     0.367615         2.42107       -0.979872    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41796758     iterations=    11 aa    -0.317552        0.973226       -0.963449    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33361682     iterations=    11 aa     -2.40822        0.914481        -1.69985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66095188     iterations=    15 aa     -1.71730       -0.457124         1.33932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01999490     iterations=     9 aa     0.104036         1.38770        -2.20977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91772315     iterations=     6 aa    -0.281344        0.458721E-01     1.94608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13223418     iterations=    15 aa      2.07855       -0.108042         2.27807    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79015133     iterations=    10 aa     0.964353         2.38219        -1.16557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37309799     iterations=     9 aa      1.32019         1.94416        0.257841E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91772315     iterations=     7 aa      3.01663        0.492691        0.358131    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79015133     iterations=    14 aa     -1.88926         1.20948        0.203363    
guidesymopt> BEST orientation guidesym value     -20.79015133     for aa     0.3676151354         2.421067601       -0.9798722936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5243546     RMS=    0.4895893886E-02
guidesymcheck> mean and sd:         0.4228798793        0.3456005366 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.9327207195        1.9327207195       -3.5396052859
guidesymcheck> mean and sd:         0.4151795813        0.3082124549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.4846877998        2.0892340972       -3.5014850367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65802 E=    -120.020471201991     steps=   98 RMS= 0.71931E-02 Markov E=    -120.524354557461     t=     3968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65803 E=    -119.874478383280     steps=   97 RMS= 0.64913E-02 Markov E=    -120.524354557461     t=     3968.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65804 E=    -120.559947305878     steps=  132 RMS= 0.77681E-02 Markov E=    -120.524354557461     t=     3968.1
guidesymopt> initial guidesym value for identity orientation=    -19.42263527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18260494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06456775     iterations=    11 aa      2.39808        0.385430        0.720250    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66504183     iterations=    10 aa      1.10379        -2.63153        0.576198E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67419176     iterations=    14 aa    -0.521723         1.21152        -1.30954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09699389     iterations=    17 aa     0.978920        0.936725E-01     1.66147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.47953570     iterations=    18 aa     -1.61230         2.07005        0.478247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95058801     iterations=     8 aa     0.211981         2.59227        -1.18986    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.42236459     iterations=    12 aa     -1.43963        -2.13910        0.206085    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.18682783     iterations=    17 aa    -0.249845       -0.730499        0.917156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76880539     iterations=    13 aa    -0.281092        -1.30267        -1.05048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76880539     iterations=     9 aa    -0.463183         1.82898       -0.208115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59434368     iterations=    12 aa     0.249740        -2.52454         1.28010    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.18682783     iterations=    21 aa      2.12222         1.14718       -0.245498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98759099     iterations=     6 aa      1.24853       -0.258767        -2.03789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.47886069     iterations=     7 aa      1.71365         1.02278         1.51570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75824558     iterations=     9 aa      1.72010        0.489673        0.140179E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75707601     iterations=     9 aa     0.109492        -1.15421       -0.628884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78322010     iterations=     8 aa     -1.29888       -0.627298       -0.239295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75991186     iterations=    15 aa     0.773470        -3.13217        0.703020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06456775     iterations=    11 aa      2.34045        0.899244        0.896610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13244230     iterations=     8 aa     0.488451         1.30275        -2.04742    
guidesymopt> BEST orientation guidesym value     -20.18682783     for aa    -0.2498453632       -0.7304991678        0.9171557896     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5599473     RMS=    0.7768053131E-02
guidesymcheck> mean and sd:         0.4919800564        0.3417271514 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5002264962        0.3692923919 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65805 E=    -120.305233810224     steps=  121 RMS= 0.58414E-02 Markov E=    -120.559947305878     t=     3968.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65806 E=    -119.511566251036     steps=  117 RMS= 0.65704E-02 Markov E=    -120.559947305878     t=     3968.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65807 E=    -120.257541574685     steps=   87 RMS= 0.79819E-02 Markov E=    -120.559947305878     t=     3968.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65808 E=    -120.207995524838     steps=  116 RMS= 0.58344E-02 Markov E=    -120.559947305878     t=     3968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65809 E=    -120.040143265234     steps=   85 RMS= 0.79162E-02 Markov E=    -120.559947305878     t=     3968.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65810 E=    -120.403004155557     steps=  107 RMS= 0.74652E-02 Markov E=    -120.559947305878     t=     3968.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65811 E=    -120.715215031949     steps=   90 RMS= 0.69657E-02 Markov E=    -120.559947305878     t=     3968.5
guidesymopt> initial guidesym value for identity orientation=    -19.67152783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50698978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81228653     iterations=     8 aa     0.304113        0.309664         2.53224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04125300     iterations=    13 aa    -0.655463         1.05748         2.36147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68157483     iterations=     6 aa      2.29718        -1.44662       -0.454232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22034465     iterations=    11 aa     0.397995       -0.836061       -0.610847    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.56962133     iterations=     8 aa      1.29811        -1.66851         1.73294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45563526     iterations=    22 aa     -1.39896        -2.24718        -1.28772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01636758     iterations=    23 aa      1.45152         1.13527        -2.63089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76388268     iterations=     7 aa      1.41437       -0.970957         1.97569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.44731516     iterations=     8 aa     0.543713E-01    0.816607       -0.476683    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99862301     iterations=     8 aa     -1.28742         1.30872         1.13385    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99862301     iterations=    12 aa    -0.253416         1.68177        0.221203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90083840     iterations=    13 aa     -1.36480        0.405973       -0.838171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94011649     iterations=    25 aa    -0.548511         1.01583         1.44482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22034465     iterations=    15 aa    -0.738124        -1.02155        -2.53705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87480595     iterations=     8 aa      1.72613         1.70995        -1.35189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99003417     iterations=     7 aa    -0.261076        -1.24494        -2.48545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45563526     iterations=    13 aa     -2.37521        -1.74049        -1.45054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45563526     iterations=    12 aa    -0.487008        0.797005       -0.449200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81228653     iterations=    11 aa     0.243999        0.439430         3.05977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30503870     iterations=    13 aa      1.56263         1.58804       -0.207442    
guidesymopt> BEST orientation guidesym value     -20.50698978     for aa      1.512490669         1.749071851        0.1242816008     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7152150     RMS=    0.6965742939E-02
guidesymcheck> mean and sd:         0.4708946185        0.3469290009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5330831335        1.5330831335       -3.4013766802
guidesymcheck> mean and sd:         0.4444795279        0.2907613802 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65812 E=    -120.077056713237     steps=  147 RMS= 0.74475E-02 Markov E=    -120.715215031949     t=     3968.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65813 E=    -120.715460526291     steps=   70 RMS= 0.69954E-02 Markov E=    -120.715215031949     t=     3968.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65814 E=    -120.253825205363     steps=   87 RMS= 0.67074E-02 Markov E=    -120.715460526291     t=     3968.7
guidesymopt> initial guidesym value for identity orientation=    -20.02620184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19953972    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50828083     iterations=     9 aa    -0.973387        0.336685        0.643388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05166602     iterations=     6 aa      2.04779        -1.42166         1.36129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18551899     iterations=     8 aa      1.03138       -0.565826         1.12072    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54236318     iterations=    10 aa    -0.825913         2.42720         1.11820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19970528     iterations=    24 aa      1.19195       -0.616737        -1.74180    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72823940     iterations=    13 aa      2.47325       -0.377784E-01    0.611070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50828083     iterations=    21 aa    -0.574469        0.847012       -0.527694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05050940     iterations=    13 aa      1.27968       -0.352850       -0.825299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05166602     iterations=    21 aa      1.25479        0.192756        -1.99319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33777800     iterations=    10 aa     0.821738E-01     2.41360       -0.827515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54236318     iterations=    15 aa     -1.00616        0.515408        -2.22526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01691244     iterations=     6 aa      1.24922       -0.960907        -1.08480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05166602     iterations=     9 aa    -0.300855         1.05376         1.04574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11283957     iterations=    18 aa    -0.326642       -0.762996        -2.79429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95169061     iterations=     8 aa     -1.30476        -2.32004        0.508806    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72823940     iterations=     9 aa      1.09276        -2.15623       -0.395987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18551899     iterations=     8 aa     0.685945       -0.879353        0.398770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50828083     iterations=     8 aa      2.20452       -0.197839        0.687249    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72823940     iterations=     7 aa    -0.339458        0.709200       -0.843816    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72823940     iterations=    10 aa    -0.786458       -0.749399         2.69058    
guidesymopt> BEST orientation guidesym value     -20.72823940     for aa      1.092756213        -2.156226559       -0.3959867753     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2538252     RMS=    0.6707351500E-02
guidesymcheck> mean and sd:         0.4428398708        0.3593376460 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7855600561        1.7855600561       -3.6164260188
guidesymcheck> mean and sd:         0.4294302943        0.3387597997 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4841028304        2.6290099111       -3.4021882798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65815 E=    -119.713995989452     steps=   94 RMS= 0.71758E-02 Markov E=    -120.253825205363     t=     3968.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65816 E=    -120.199013498932     steps=  120 RMS= 0.66457E-02 Markov E=    -120.253825205363     t=     3968.9
guidesymopt> initial guidesym value for identity orientation=    -19.74543446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50500046    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52620350     iterations=    13 aa     0.882345        0.424787       -0.703010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95077498     iterations=    10 aa     -1.26032         1.29844        -1.00850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04934828     iterations=     8 aa     -1.15069        0.897281       -0.950440    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64725029     iterations=    24 aa     0.715666       -0.599846        0.238724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50500046     iterations=    11 aa    -0.935065        0.485301        0.573362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09345332     iterations=     8 aa    -0.416601        -1.91963         1.76925    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.64725029     iterations=    11 aa     -2.40577       -0.445110         1.04081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04196732     iterations=    14 aa     -1.91944         1.09520        -1.19113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93322634     iterations=    14 aa      2.40281         1.23577       -0.254742    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81663544     iterations=    26 aa      1.99023        -1.30181        0.124188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50500046     iterations=    12 aa    -0.502633        0.921572       -0.502665    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92343463     iterations=     8 aa    -0.199031       -0.161245       -0.475088E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28322756     iterations=    18 aa     0.348186       -0.505156       -0.684446    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52620350     iterations=     9 aa     0.719769        0.633625       -0.200143    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21425693     iterations=    14 aa     0.937484E-01    -1.51026        0.136960    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10629438     iterations=     8 aa     -1.41639       -0.379995        0.305196    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.81663544     iterations=    12 aa    -0.738474E-01    0.842389        -1.46554    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28322756     iterations=    20 aa     0.659401        0.163319         1.65655    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59978500     iterations=    10 aa      1.99752         1.00007       -0.355383    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10629438     iterations=    13 aa     -1.44613        0.287897       -0.442084    
guidesymopt> BEST orientation guidesym value     -20.81663544     for aa    -0.7384743294E-01    0.8423891385        -1.465541377     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1990135     RMS=    0.6645660605E-02
guidesymcheck> mean and sd:         0.4720434562        0.4482984084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.2259640236        2.2259640236       -3.7605515836
guidesymcheck> mean and sd:         0.4435533376        0.3909325188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.8076091439        4.0335731674       -3.7605515836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65817 E=    -119.939678557507     steps=   72 RMS= 0.61285E-02 Markov E=    -120.199013498932     t=     3969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65818 E=    -119.002391794288     steps=   66 RMS= 0.70017E-02 Markov E=    -120.199013498932     t=     3969.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65819 E=    -119.667365065799     steps=  111 RMS= 0.63793E-02 Markov E=    -120.199013498932     t=     3969.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65820 E=    -119.458217042619     steps=  102 RMS= 0.56778E-02 Markov E=    -120.199013498932     t=     3969.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65821 E=    -119.482430250954     steps=   79 RMS= 0.76044E-02 Markov E=    -120.199013498932     t=     3969.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65822 E=    -120.000873468694     steps=   75 RMS= 0.76591E-02 Markov E=    -120.199013498932     t=     3969.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65823 E=    -120.177761299889     steps=   66 RMS= 0.53722E-02 Markov E=    -120.199013498932     t=     3969.3
guidesymopt> initial guidesym value for identity orientation=    -19.72765416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61664661    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48619631     iterations=    16 aa    -0.300239         1.10735         1.83876    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43593583     iterations=    10 aa     -1.18749       -0.148815         1.67500    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19669465     iterations=    17 aa     0.588959        0.557664         2.71007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95211442     iterations=    10 aa     -1.28569         1.26181        -1.75462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10519400     iterations=    24 aa    -0.302015        0.278819        0.410666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10519400     iterations=    18 aa      2.87563        0.461675        0.540605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00482982     iterations=     8 aa      1.33339         1.36068         1.20088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15277644     iterations=     8 aa      1.77070        0.360691        -1.77913    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03280995     iterations=    10 aa     0.605582        -2.07282        -1.87376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15277644     iterations=     8 aa     -1.28150        -1.16401       -0.927243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19669465     iterations=     7 aa     0.506594       -0.275109        0.295726    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.79074630     iterations=    13 aa      1.43053        -1.91212       -0.213151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50958136     iterations=    19 aa    -0.900682       -0.509377       -0.614178    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48619631     iterations=    16 aa    -0.522712         1.10677         2.14617    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32630019     iterations=    10 aa      1.98910         1.58359        -1.35649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89247136     iterations=     8 aa      1.04274        -1.15833        -1.14462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96746553     iterations=     8 aa      1.42938        0.538625        -1.84329    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52067098     iterations=     9 aa    -0.193838       -0.961630         1.10183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48619631     iterations=    14 aa      1.09842       -0.585674E-01    -1.59671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10519400     iterations=    13 aa     0.264211        0.441002        -2.27448    
guidesymopt> BEST orientation guidesym value     -20.79074630     for aa      1.430528022        -1.912123625       -0.2131506091     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1777613     RMS=    0.5372153211E-02
guidesymcheck> mean and sd:         0.4351974801        0.3825803855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.8988751016        1.8988751016       -3.6981339717
guidesymcheck> mean and sd:         0.4744765508        0.4602541796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.3595936264        4.2584687280       -3.6981339717
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65824 E=    -120.199974787978     steps=   58 RMS= 0.44314E-02 Markov E=    -120.177761299889     t=     3969.4
guidesymopt> initial guidesym value for identity orientation=    -19.77375399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49499001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04493321     iterations=    12 aa     0.984237         1.36494         1.25439    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68656477     iterations=    12 aa    -0.843490E-01     2.25954        0.866371    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83775129     iterations=    14 aa      2.48475        0.655408        0.857614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05367442     iterations=     8 aa    -0.736872         1.74303         1.01859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24312788     iterations=     7 aa      1.19511         1.28967        -1.13112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46716156     iterations=    12 aa    -0.432135         1.02336         2.00124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21304709     iterations=    13 aa     0.555959        -1.17491        0.682580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19601319     iterations=     7 aa     -2.45862        0.851357        0.217766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46716156     iterations=     7 aa     0.485785        0.778924        0.249852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68656477     iterations=    10 aa      2.10665        0.628084       -0.647869    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05514628     iterations=    18 aa    -0.137885       -0.567869       -0.972997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04493321     iterations=     9 aa     -1.45933       -0.716862        0.488435    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68656477     iterations=    14 aa     -1.09543       -0.131871        -1.32044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03329402     iterations=    11 aa      2.01483       -0.409315E-01    0.209067    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46716156     iterations=    19 aa     0.816649        0.455935       -0.685739    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74592362     iterations=     8 aa     0.680024         1.25301         1.84482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84187897     iterations=    16 aa     -1.62921        -1.24991         1.93199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07664960     iterations=     8 aa     -1.17381         2.30848        -1.71780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05743406     iterations=    19 aa    -0.269194        0.188013        0.571845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91578595     iterations=    10 aa     0.810469        -2.48818        0.295487    
guidesymopt> BEST orientation guidesym value     -20.83775129     for aa      2.484747045        0.6554083960        0.8576136100     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1999748     RMS=    0.4431407532E-02
guidesymcheck> mean and sd:         0.4504271844        0.4099576843 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.7166508570        1.7166508570       -3.3309112769
      47        1.7725548757        1.7725548757       -3.7513879609
guidesymcheck> suggest replacing atom       47 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65825 E=     -120.0286205524 steps=  123 RMS= 0.58831E-02                               t=     3969.5
guidesymcheck> suggest replacing atom        2 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65826 E=     -119.2154624554 steps=   76 RMS= 0.75759E-02                               t=     3969.5
guidesymcheck> mean and sd:         0.4680227700        0.4387842746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.2469477443        4.0195026200       -3.5409975724
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65827 E=    -118.962731390198     steps=  152 RMS= 0.47724E-02 Markov E=    -120.199974787978     t=     3969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65828 E=    -119.988097240413     steps=   87 RMS= 0.78465E-02 Markov E=    -120.199974787978     t=     3969.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65829 E=    -119.602589930295     steps=   84 RMS= 0.77395E-02 Markov E=    -120.199974787978     t=     3969.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65830 E=    -119.234567643631     steps=   95 RMS= 0.72034E-02 Markov E=    -120.199974787978     t=     3969.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65831 E=    -120.115355797750     steps=   58 RMS= 0.68702E-02 Markov E=    -120.199974787978     t=     3969.8
guidesymopt> initial guidesym value for identity orientation=    -19.88001606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39525567    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44667896     iterations=    16 aa    -0.182903         1.60815        0.112275    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58281658     iterations=    12 aa     0.861183E-01    -1.00960        -1.14528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.58924833     iterations=    13 aa    -0.861012        -2.26234        -1.24887    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58924833     iterations=    13 aa     -2.32374        -1.67805        -1.61121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58281658     iterations=    11 aa     -1.74053         1.34241        0.231813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43383390     iterations=    32 aa     -1.56865         2.67390        -1.50728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41277394     iterations=     8 aa     0.203933       -0.975996       -0.491225    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.91801446     iterations=    16 aa     0.459270        -2.43871       -0.637290    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91801446     iterations=    18 aa     0.277146        -2.48989       -0.699556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41277394     iterations=    14 aa     0.370757E-01    -1.01523       -0.800908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39525567     iterations=     8 aa    -0.807076        -2.10988        0.129393    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58281658     iterations=    24 aa     -2.38183       -0.886726         1.23165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36147614     iterations=    14 aa      2.92591         1.37925        -1.23575    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58281658     iterations=    15 aa     -2.19774        0.577097        0.668029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36147614     iterations=    13 aa     0.815345       -0.152995        0.980453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13492075     iterations=    10 aa     -1.60485        0.356015       -0.584981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64954698     iterations=    16 aa     -1.48969         2.38489         1.28268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15274855     iterations=     8 aa     -1.30069        0.993557       -0.353322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39525567     iterations=     9 aa     0.367036        0.806782        0.111003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20016256     iterations=     8 aa    -0.309231        -1.22811       -0.490851    
guidesymopt> BEST orientation guidesym value     -20.91801446     for aa     0.4592699613        -2.438708259       -0.6372895524     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1153558     RMS=    0.6870203926E-02
guidesymcheck> mean and sd:         0.4475421794        0.4133704210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        2.0206965084        2.0206965084       -3.4698305406
guidesymcheck> mean and sd:         0.4558147123        0.4507755831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.5343224994        4.5550190079       -3.4698305406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65832 E=    -120.237483463498     steps=  100 RMS= 0.55220E-02 Markov E=    -120.115355797750     t=     3969.9
guidesymopt> initial guidesym value for identity orientation=    -20.10814462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66371588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53876612     iterations=    10 aa    -0.437406         2.59922       -0.448109    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35012586     iterations=     7 aa    -0.288862       -0.945810        -1.28115    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91216939     iterations=    11 aa    -0.387676       -0.855728         1.01495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28741506     iterations=    13 aa     0.803517        -1.95974       -0.886293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53876612     iterations=    19 aa     -1.59040        -2.73491        0.902600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26147041     iterations=     8 aa      1.58472       -0.849050         1.63050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20737253     iterations=     9 aa     -2.03422        -1.23229        -1.87669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26147041     iterations=     9 aa     0.130663E-01    -1.53393       -0.107969E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66371588     iterations=    14 aa     -1.16167       -0.550545         2.29409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69282565     iterations=     9 aa      1.06510       -0.743735E-01    -1.67741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69282565     iterations=    16 aa     -2.15176       -0.720350       -0.569674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67695101     iterations=    18 aa    -0.690368       -0.651324E-01     1.35535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17293372     iterations=     6 aa    -0.843364         1.55480       -0.841037E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53876612     iterations=    11 aa    -0.153984       -0.664270        -1.95031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23130542     iterations=     8 aa    -0.971156         1.18734         1.34439    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33865442     iterations=    16 aa    -0.552827        0.294278        -2.22971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90195863     iterations=    10 aa      1.28829        -1.05521         2.87429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50818782     iterations=     9 aa     -2.32015       -0.592221       -0.260240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27591332     iterations=    10 aa      1.21412        -1.59462        -1.08280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90195863     iterations=    10 aa    -0.302946        -1.04522        0.919019    
guidesymopt> BEST orientation guidesym value     -20.91216939     for aa    -0.3876763867       -0.8557275027         1.014949220     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2374835     RMS=    0.5522033980E-02
guidesymcheck> mean and sd:         0.4804151505        0.4617964261 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.4720301373        2.4720301373       -3.4603830198
guidesymcheck> mean and sd:         0.4636922097        0.4236529816 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.8261830800        1.9934238088       -3.0650355227
      33        2.1344947433        2.4081208040       -3.6625896048
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65833 E=     -119.7496759005 steps=  104 RMS= 0.67484E-02                               t=     3970.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65834 E=     -120.1909418028 steps=  133 RMS= 0.62343E-02                               t=     3970.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65835 E=    -119.932871381915     steps=   94 RMS= 0.76981E-02 Markov E=    -120.237483463498     t=     3970.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65836 E=    -120.669077063333     steps=   99 RMS= 0.63488E-02 Markov E=    -120.237483463498     t=     3970.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.14163701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97432814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83893665     iterations=    11 aa    -0.669674        0.742923       -0.826112E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92703465     iterations=    11 aa     0.558921        -1.22749         2.38016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17251841     iterations=    13 aa    -0.634926         1.63870        -1.85315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41311215     iterations=     9 aa      1.45494         1.61883       -0.303895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92703465     iterations=    17 aa      2.24371       -0.741401E-01   -0.790445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54921481     iterations=    10 aa    -0.389006       -0.318402       -0.513000E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45877362     iterations=     9 aa      1.68217        -1.34286         1.64637    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54921481     iterations=    12 aa     0.470361E-01     2.75818        0.528168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80346800     iterations=    17 aa     0.593904        0.466925        0.108133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92703465     iterations=     8 aa    -0.961344       -0.350083       -0.566466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54921481     iterations=     8 aa      1.70098         2.02326        0.107852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83893665     iterations=    21 aa    -0.942878        -1.42458         3.06052    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10090428     iterations=    12 aa      1.08801        0.461159         2.23449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80346800     iterations=    13 aa     -2.07895        -1.17573       -0.896358E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92703465     iterations=    15 aa      1.42798         1.59542        0.212790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80346800     iterations=    14 aa    -0.748407        0.941488         3.02696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54921481     iterations=     9 aa      2.72627       -0.524450       -0.559318    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28379629     iterations=    14 aa     -1.31883        -1.40843         1.10515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92703465     iterations=    14 aa     -1.00853        0.988460        -2.53717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97432814     iterations=    16 aa     0.851615        -2.36444         1.09532    
guidesymopt> BEST orientation guidesym value     -21.10090428     for aa      1.088014011        0.4611587879         2.234492802     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6690771     RMS=    0.6348821434E-02
guidesymcheck> mean and sd:         0.4379530183        0.3418025604 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4497930981        0.3638210768 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65837 E=    -119.820257590142     steps=  122 RMS= 0.63691E-02 Markov E=    -120.669077063333     t=     3970.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65838 E=    -120.054236975067     steps=  115 RMS= 0.60779E-02 Markov E=    -120.669077063333     t=     3970.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65839 E=    -119.824459826417     steps=   82 RMS= 0.79451E-02 Markov E=    -120.669077063333     t=     3970.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65840 E=    -120.671449619801     steps=   56 RMS= 0.77358E-02 Markov E=    -120.669077063333     t=     3970.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65841 E=    -118.685503823033     steps=  141 RMS= 0.69686E-02 Markov E=    -120.671449619801     t=     3970.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65842 E=    -119.867850076203     steps=  161 RMS= 0.66673E-02 Markov E=    -120.671449619801     t=     3970.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65843 E=    -120.670958422614     steps=   56 RMS= 0.67852E-02 Markov E=    -120.671449619801     t=     3970.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65844 E=    -120.717301038852     steps=   65 RMS= 0.77830E-02 Markov E=    -120.670958422614     t=     3970.6
guidesymopt> initial guidesym value for identity orientation=    -20.15436101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69935768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51393842     iterations=    13 aa     0.816886       -0.269999E-01    -2.08033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44583374     iterations=    11 aa    -0.141266       -0.887516       -0.711117    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76619753     iterations=    19 aa     -1.18778         2.32210         1.37237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67430405     iterations=     8 aa      2.06963        0.904625E-01   -0.828849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69935768     iterations=    12 aa    -0.928204        0.373793        0.676870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32802662     iterations=     7 aa    -0.141277         1.36276        0.740275    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76619753     iterations=    17 aa     0.291248         2.27191        0.851955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30082690     iterations=    16 aa    -0.121907       -0.754619        -1.03038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34303118     iterations=    16 aa    -0.401530       -0.309485       -0.123646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26562346     iterations=    16 aa     0.386225        -1.29691       -0.526684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69935768     iterations=    18 aa    -0.881955        0.452847        0.509307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42875150     iterations=     7 aa     -1.53206         1.85969         1.19157    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17689081     iterations=    22 aa     0.180675        0.385350       -0.818248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23141741     iterations=    26 aa      1.85317        0.241120        0.399588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09832346     iterations=     6 aa     0.148031        -1.52493        -2.19135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61398501     iterations=    18 aa     0.750830        0.439449       -0.465601    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26562346     iterations=    10 aa    -0.122203        -1.42459        -1.15084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09832346     iterations=    11 aa     -1.50211         1.36602       -0.714630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19792070     iterations=    11 aa      1.86349       -0.760371         1.73869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42875150     iterations=     8 aa    -0.524554         2.15651        0.739298    
guidesymopt> BEST orientation guidesym value     -20.76619753     for aa     0.2912484936         2.271913425        0.8519546021     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7173010     RMS=    0.7783010082E-02
guidesymcheck> mean and sd:         0.4755896467        0.3481344300 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.5933943602        1.5933943602       -3.2295254523
      42        1.6360639032        1.6360639032       -3.5454176938
guidesymcheck> suggest replacing atom       42 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65845 E=     -119.3856219211 steps=   98 RMS= 0.71018E-02                               t=     3970.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65846 E=     -119.8307176831 steps=   80 RMS= 0.73867E-02                               t=     3970.8
guidesymcheck> mean and sd:         0.4827637379        0.3338518005 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65847 E=    -119.245239792357     steps=   97 RMS= 0.53593E-02 Markov E=    -120.717301038852     t=     3970.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65848 E=    -119.260391240250     steps=   75 RMS= 0.73473E-02 Markov E=    -120.717301038852     t=     3970.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65849 E=    -119.364772671117     steps=   93 RMS= 0.71372E-02 Markov E=    -120.717301038852     t=     3970.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65850 E=    -120.317821179704     steps=   74 RMS= 0.70419E-02 Markov E=    -120.717301038852     t=     3971.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65851 E=    -119.939972225674     steps=  112 RMS= 0.60123E-02 Markov E=    -120.717301038852     t=     3971.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65852 E=    -119.623290224671     steps=  114 RMS= 0.66937E-02 Markov E=    -120.717301038852     t=     3971.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65853 E=    -118.734521150885     steps=   95 RMS= 0.78575E-02 Markov E=    -120.717301038852     t=     3971.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65854 E=    -120.120580049844     steps=   63 RMS= 0.72888E-02 Markov E=    -120.717301038852     t=     3971.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65855 E=    -119.805962047868     steps=  176 RMS= 0.65046E-02 Markov E=    -120.717301038852     t=     3971.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65856 E=    -119.788314613011     steps=  135 RMS= 0.77742E-02 Markov E=    -120.717301038852     t=     3971.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65857 E=    -120.427595425813     steps=   98 RMS= 0.76722E-02 Markov E=    -120.717301038852     t=     3971.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65858 E=    -120.379778262935     steps=   69 RMS= 0.79085E-02 Markov E=    -120.717301038852     t=     3971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65859 E=    -119.651149944927     steps=   73 RMS= 0.61338E-02 Markov E=    -120.717301038852     t=     3971.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65860 E=    -120.369851601246     steps=   89 RMS= 0.71742E-02 Markov E=    -120.717301038852     t=     3971.5
guidesymopt> initial guidesym value for identity orientation=    -19.79789155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39750019    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43925757     iterations=    16 aa      2.05079         1.31728         1.46777    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51995823     iterations=    22 aa     0.965250        0.286086         1.98605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43925757     iterations=    22 aa    -0.620989        0.947228       -0.486004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75080908     iterations=     8 aa     0.770410        -1.29802        -1.18411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93927788     iterations=     7 aa     0.623981E-02   -0.142990         3.14098    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51995823     iterations=    13 aa     -1.31526         1.90371       -0.191809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33330469     iterations=    19 aa    -0.350619         2.11992         1.32043    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57066650     iterations=    28 aa    -0.781298         3.12435        -1.17501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43925757     iterations=    15 aa      1.96360       -0.624932        0.514963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39750019     iterations=     9 aa     0.159879         1.09848        -1.74950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51995823     iterations=     9 aa     -2.12924        0.955630        0.361435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39750019     iterations=    14 aa      1.77222        -1.28198        0.147374    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51995823     iterations=    19 aa     0.965846        0.474792         2.28977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33134856     iterations=     7 aa    -0.590685       -0.906744        0.727366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32398479     iterations=    11 aa     0.100979         1.98446         2.40765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85242664     iterations=    14 aa     -1.83019        0.181909         2.19602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32398479     iterations=    18 aa    -0.903214         1.83438        -1.48441    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57066650     iterations=    16 aa    -0.261747        0.924410         2.26484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86786187     iterations=    13 aa    -0.212068        0.269044         1.06893    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82118207     iterations=    12 aa      1.58539        0.725754         2.28340    
guidesymopt> BEST orientation guidesym value     -20.57066650     for aa    -0.2617467251        0.9244101245         2.264835205     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3698516     RMS=    0.7174168598E-02
guidesymcheck> mean and sd:         0.4732990174        0.3620480472 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6594293002        1.6594293002       -3.5342477119
guidesymcheck> mean and sd:         0.4566723404        0.3395781347 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9562902860        3.6157195862       -3.5342477119
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65861 E=    -120.199310844138     steps=  145 RMS= 0.73060E-02 Markov E=    -120.369851601246     t=     3971.7
guidesymopt> initial guidesym value for identity orientation=    -19.75229890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62209351    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73908533     iterations=     7 aa     0.268820       -0.968172       -0.864143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95108641     iterations=    11 aa     0.317064       -0.409669E-01     1.70609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85521636     iterations=    15 aa    -0.241447        -1.61684       -0.272461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00886978     iterations=    11 aa     -2.08041         2.12860        0.563644    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62209351     iterations=     9 aa    -0.329557         1.05241         1.88544    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24982410     iterations=     8 aa     -1.60876        0.908840       -0.730229    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46852202     iterations=    19 aa     0.606877        -2.15179       -0.578761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36775811     iterations=    10 aa      1.68901         1.19947       -0.339406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85521636     iterations=    19 aa     0.773165         1.37442       -0.860678    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62209351     iterations=    11 aa    -0.246382         1.04820         1.75579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28298061     iterations=    15 aa    -0.810381       -0.698824        -2.16126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93575853     iterations=     9 aa     0.879690        -1.89885        -1.42275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85521636     iterations=    19 aa     0.169088         1.50844       -0.225506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44253153     iterations=    13 aa     0.528539        0.519345       -0.530916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90474765     iterations=    10 aa      1.43590        0.483390        -1.47024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75046803     iterations=     8 aa     -1.34362       -0.611387        0.194789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11475265     iterations=    16 aa     0.844719         1.57757       -0.267598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85521636     iterations=    12 aa     0.358705         1.48601       -0.425489    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.73908533     iterations=     9 aa     -2.14087        0.647261        0.601980    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24982410     iterations=     9 aa     0.926747         1.22486         1.52357    
guidesymopt> BEST orientation guidesym value     -20.73908533     for aa     0.2688201506       -0.9681715895       -0.8641429808     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1993108     RMS=    0.7305962903E-02
guidesymcheck> mean and sd:         0.4399266490        0.3409141478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8944036889        1.8944036889       -3.6992336694
guidesymcheck> mean and sd:         0.4367564452        0.3144533639 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65862 E=    -118.158563193911     steps=  125 RMS= 0.64971E-02 Markov E=    -120.199310844138     t=     3971.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65863 E=    -119.393991023259     steps=  113 RMS= 0.60373E-02 Markov E=    -120.199310844138     t=     3971.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65864 E=    -119.553390132275     steps=  115 RMS= 0.78073E-02 Markov E=    -120.199310844138     t=     3971.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65865 E=    -120.203850542418     steps=   72 RMS= 0.72370E-02 Markov E=    -120.199310844138     t=     3972.0
guidesymopt> initial guidesym value for identity orientation=    -19.54938615    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30318109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78694782     iterations=    11 aa    -0.141711        -1.26998        0.273639    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95338153     iterations=    14 aa      1.97704        -2.19271       -0.187794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27848515     iterations=    33 aa      1.15045        -1.17685         2.87851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77293744     iterations=     9 aa     0.964907        -1.67544        0.173779    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78152007     iterations=     7 aa     -3.05609       -0.380156        0.304502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95338153     iterations=     6 aa     0.598881E-01    0.332496        -3.01495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05837633     iterations=     5 aa     0.307721        -1.76068        -2.10789    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.30318109     iterations=    12 aa     0.334044       -0.844752       -0.768858E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05837633     iterations=     6 aa    -0.790110        -2.02506         1.70835    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69548402     iterations=    10 aa     0.834533       -0.413425        0.691607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80927721     iterations=     8 aa      1.41764       -0.573699        0.880677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65581569     iterations=    10 aa     -2.61656        -1.49070       -0.555347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71870490     iterations=     6 aa     -1.81432        0.695376         2.45833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27848515     iterations=    13 aa    -0.946443         2.32584         1.36987    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30318109     iterations=     8 aa     0.208909       -0.888954       -0.347950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37996192     iterations=    18 aa     -2.84083         1.24649         1.97267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04362537     iterations=    12 aa     0.444696         1.05157        -2.78194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37996192     iterations=    12 aa      1.67873        -1.87203        -1.79334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30318109     iterations=    13 aa    -0.636752         2.14462       -0.140764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56593181     iterations=    15 aa     0.182926        0.755658         1.04097    
guidesymopt> BEST orientation guidesym value     -20.69548402     for aa     0.8345327463       -0.4134253490        0.6916074524     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2038505     RMS=    0.7237031738E-02
guidesymcheck> mean and sd:         0.4204424992        0.3300019239 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4355395944        1.4355395944       -3.4946301206
guidesymcheck> mean and sd:         0.4563643188        0.3746178030 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65866 E=    -120.002763940434     steps=   82 RMS= 0.59765E-02 Markov E=    -120.203850542418     t=     3972.0
guidesymopt> initial guidesym value for identity orientation=    -19.89979893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34010979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15527620     iterations=     7 aa     -1.34216         1.80969       -0.110441    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92455365     iterations=    11 aa    -0.408555         3.12648       -0.517880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27355931     iterations=    10 aa    -0.102697        0.263590        -2.20715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02108457     iterations=     8 aa     -1.65568       -0.109623        -1.83055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.84916551     iterations=    12 aa     0.582609E-01    0.747581         1.24099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95395487     iterations=     6 aa    -0.417136         1.50686        -2.05529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41891594     iterations=    10 aa      1.25991        0.695809        0.867382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15889816     iterations=     9 aa    -0.632486        0.104701        -1.75215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15889816     iterations=     8 aa      2.27863        -1.86492       -0.836595    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15527620     iterations=    18 aa     0.219158         2.39739       -0.849808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15926311     iterations=    10 aa    -0.130729        -2.90262         1.20899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72607819     iterations=    11 aa      1.90208         1.76156         1.49731    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15527620     iterations=    12 aa     -2.21385        0.674663        0.562393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89037972     iterations=    12 aa      1.64198        0.800768         2.09324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95395487     iterations=     8 aa     0.503375         2.38487         1.72906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92631527     iterations=    13 aa    -0.658551        0.801468         1.33300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34010979     iterations=     8 aa      1.49844         2.43109         1.05863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67238303     iterations=    12 aa      1.03764        -1.38983         2.48801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02108457     iterations=    14 aa     0.637538E-01    -1.40774        0.698948    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.15527620     iterations=    13 aa    -0.623604       -0.999110        -2.37631    
guidesymopt> BEST orientation guidesym value     -21.15527620     for aa     -1.342162743         1.809685884       -0.1104412934     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0027639     RMS=    0.5976540096E-02
guidesymcheck> mean and sd:         0.4094218545        0.3529313159 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4885698755        1.4885698755       -3.2932738589
guidesymcheck> mean and sd:         0.3913411307        0.3521298827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0187859850        3.1281764827       -3.7848589336
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65867 E=    -119.491425979982     steps=   90 RMS= 0.62545E-02 Markov E=    -120.002763940434     t=     3972.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65868 E=    -120.003873816999     steps=  104 RMS= 0.73128E-02 Markov E=    -120.002763940434     t=     3972.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65869 E=    -120.836407255573     steps=  162 RMS= 0.66521E-02 Markov E=    -120.003873816999     t=     3972.3
guidesymopt> initial guidesym value for identity orientation=    -19.85543375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10953075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28815556     iterations=    16 aa    -0.131362       -0.558834         2.79948    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10953075     iterations=    22 aa      1.09081        0.250848         1.87838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65089360     iterations=    10 aa     0.949233       -0.819425E-01    -1.03453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76697797     iterations=    13 aa    -0.840367         2.25412         1.38642    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26402553     iterations=    20 aa     -2.24344        0.715949         1.73495    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86197649     iterations=    11 aa     0.587432E-01     1.10095        -1.53152    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63804253     iterations=    22 aa    -0.425804         1.14788         2.22544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28815556     iterations=     9 aa      2.73993       -0.953226E-01    0.285013E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86197649     iterations=    11 aa     -1.12431       -0.672101         2.36411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13822842     iterations=    11 aa     0.210241        0.321365        -2.22885    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10953075     iterations=    12 aa     0.990733       -0.171045         1.16306    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32706641     iterations=     8 aa     0.240155         1.24856       -0.867445    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10953075     iterations=    13 aa      1.67997         2.11057        -1.36524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28607762     iterations=     6 aa      1.64070        0.555970        -2.05120    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72587325     iterations=    13 aa     -2.25053       -0.934303       -0.359561    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10953075     iterations=    10 aa     -2.36742       -0.163801        0.927152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86197649     iterations=    12 aa      1.29776        -1.72774       -0.166722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32706641     iterations=    15 aa      1.87680       -0.889700         1.06509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26402553     iterations=    11 aa    -0.654937         1.79293        0.657498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13822842     iterations=     9 aa     0.190880        -2.85436       -0.205020    
guidesymopt> BEST orientation guidesym value     -21.10953075     for aa     -1.987577329        0.9964792315        0.3762072418     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8364073     RMS=    0.6652099896E-02
guidesymcheck> mean and sd:         0.4325891793        0.3996619146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.1464569437        2.1464569437       -3.7826469126
guidesymcheck> mean and sd:         0.4144962559        0.3529033012 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4850995133        2.5076725002       -3.5489969777
      64        1.6830842442        3.8295411879       -3.7826469126
guidesymcheck> suggest replacing atom       64 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65870 E=     -119.8286108200 steps=   52 RMS= 0.79011E-02                               t=     3972.3
guidesymcheck> suggest replacing atom       56 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65871 E=     -120.1725400292 steps=   66 RMS= 0.63458E-02                               t=     3972.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65872 E=    -119.671866358205     steps=   82 RMS= 0.76439E-02 Markov E=    -120.836407255573     t=     3972.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65873 E=    -120.173994888792     steps=   80 RMS= 0.75830E-02 Markov E=    -120.836407255573     t=     3972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65874 E=    -119.720352284650     steps=   70 RMS= 0.74512E-02 Markov E=    -120.836407255573     t=     3972.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65875 E=    -120.230706098175     steps=  132 RMS= 0.64768E-02 Markov E=    -120.836407255573     t=     3972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65876 E=    -119.988029273311     steps=   92 RMS= 0.69956E-02 Markov E=    -120.836407255573     t=     3972.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65877 E=    -120.041861664328     steps=  101 RMS= 0.71971E-02 Markov E=    -120.836407255573     t=     3972.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65878 E=    -120.053126554319     steps=   81 RMS= 0.63971E-02 Markov E=    -120.836407255573     t=     3972.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65879 E=    -120.571523403439     steps=   63 RMS= 0.67551E-02 Markov E=    -120.836407255573     t=     3972.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65880 E=    -119.481243528147     steps=  108 RMS= 0.63799E-02 Markov E=    -120.836407255573     t=     3972.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65881 E=    -120.677314534943     steps=  158 RMS= 0.77020E-02 Markov E=    -120.836407255573     t=     3972.9
guidesymopt> initial guidesym value for identity orientation=    -19.83282815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26802514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15718856     iterations=    14 aa     -2.23663        0.788557        -1.97522    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15882895     iterations=     8 aa    -0.371183        0.807600        0.293743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73204050     iterations=     7 aa     -2.56950        0.725579       -0.833063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15882895     iterations=     8 aa     -1.99743        -1.61462        -1.11844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73667360     iterations=     9 aa      2.28164       -0.355614       -0.802341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70069179     iterations=     9 aa    -0.297077         1.07324         1.81759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67168165     iterations=     9 aa      1.84353        -1.81143         1.72757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22523978     iterations=     8 aa     0.790276         1.37047         1.76317    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27522349     iterations=     9 aa      1.34804       -0.434518         1.04562    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86915911     iterations=    12 aa     0.931154         1.01909        -2.64840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27522349     iterations=    11 aa    -0.977837        -1.38099        -2.03232    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23531985     iterations=    16 aa     0.356205E-01     2.12779         2.57626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86915911     iterations=    16 aa    -0.220690        -2.33548       -0.904852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15882895     iterations=     7 aa     -1.15631        0.293900E-01     2.33179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18396202     iterations=    19 aa     -1.40519       -0.902273         1.35857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16819309     iterations=     9 aa     -1.86959        0.932754         1.82495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18704547     iterations=    12 aa     -1.11781         1.52685        0.894177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86915911     iterations=     7 aa    -0.357720        0.910753       -0.679392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73667360     iterations=     9 aa      2.20937       -0.983661        -1.05410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73204050     iterations=    12 aa     -1.51786        -1.92545        0.120573    
guidesymopt> BEST orientation guidesym value     -21.26802514     for aa    -0.4453901973         2.222815179       -0.6860502103     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6773145     RMS=    0.7701995940E-02
guidesymcheck> mean and sd:         0.4009372276        0.3348257120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4589836880        1.4589836880       -3.6578719919
guidesymcheck> mean and sd:         0.4029402389        0.3318057233 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65882 E=    -120.677170290580     steps=  131 RMS= 0.77034E-02 Markov E=    -120.677314534943     t=     3973.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65883 E=    -120.821441408775     steps=   72 RMS= 0.67050E-02 Markov E=    -120.677314534943     t=     3973.1
guidesymopt> initial guidesym value for identity orientation=    -20.05078407    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29822794    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29822794     iterations=    15 aa    -0.549259         2.15148       -0.584239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85573470     iterations=    18 aa     -1.13218       -0.654297         2.40552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85573470     iterations=    21 aa     -1.12956       -0.681146         2.43658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85327398     iterations=    13 aa     -1.22993         1.16508        -2.73337    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21686578     iterations=     8 aa     -1.35544        -1.11397        0.543273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73627886     iterations=     9 aa      1.62168         1.43056        0.164884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73627886     iterations=    18 aa    -0.630504       -0.773988        0.563317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23784559     iterations=     7 aa    -0.224797        -1.30429       -0.265741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11349750     iterations=    13 aa     -1.18349        -1.49376        -1.59983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25547113     iterations=     8 aa    -0.505798         1.27388        0.674278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92513441     iterations=    13 aa     0.552822        0.782821        0.190130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45319013     iterations=     7 aa    -0.332537        -3.02690       -0.489872    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20069614     iterations=    19 aa     -1.48208       -0.491899        -2.20744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85327398     iterations=    13 aa    -0.216474        -1.13658        0.938897    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85327398     iterations=     9 aa     0.647033         1.96539        0.494962    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92513441     iterations=    10 aa     0.251224        -2.32872        0.892481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85892309     iterations=     9 aa     0.288213        -2.63765        0.841258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85892309     iterations=    11 aa     0.673215        0.249317       -0.562379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25547113     iterations=     9 aa      1.23558        0.885802        -1.53618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31305938     iterations=     7 aa    -0.950711        -1.22688        0.832886    
guidesymopt> BEST orientation guidesym value     -21.29822794     for aa     0.9196882702         2.295428122        -1.204029158     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8214414     RMS=    0.6704976928E-02
guidesymcheck> mean and sd:         0.3942010844        0.3281888299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.7684589923        1.7684589923       -3.5166576469
guidesymcheck> mean and sd:         0.3854235694        0.3013391079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.3694694287        3.1379284211       -3.5166576469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65884 E=    -120.474076564450     steps=  105 RMS= 0.66539E-02 Markov E=    -120.821441408775     t=     3973.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65885 E=    -120.320813781390     steps=   88 RMS= 0.78373E-02 Markov E=    -120.821441408775     t=     3973.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65886 E=    -119.919728741107     steps=   65 RMS= 0.72108E-02 Markov E=    -120.821441408775     t=     3973.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65887 E=    -120.818355149646     steps=   77 RMS= 0.73850E-02 Markov E=    -120.821441408775     t=     3973.3
guidesymopt> initial guidesym value for identity orientation=    -19.99614601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88916370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55240139     iterations=    19 aa      1.82749        0.748890        0.773940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40498019     iterations=     8 aa     -1.24621        -1.49169         1.27225    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97893543     iterations=    19 aa     -2.39543        0.874091        -1.23789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74362151     iterations=    22 aa      1.89734        -1.86964        -1.70860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62843080     iterations=     8 aa      2.26773        0.401420       -0.499412    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08745707     iterations=     8 aa      2.14559        0.974465        -1.87085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40498019     iterations=    12 aa      1.38963       -0.723852E-01   -0.431656E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09107897     iterations=    10 aa     -1.45867        -1.59076        -1.46319    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55240139     iterations=     9 aa    -0.923639        0.934975        -1.03826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09107897     iterations=    16 aa      2.33117        0.753870         1.84427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09107897     iterations=    12 aa      1.80722       -0.828994         1.03922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07715399     iterations=    13 aa     -1.03246        -1.04022        -1.27044    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22114937     iterations=    13 aa     0.677204         2.31107        -1.10934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74362151     iterations=     7 aa      1.36581        -1.11693         2.74305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55240139     iterations=    14 aa     -1.02554        0.772807       -0.789596    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88916370     iterations=    11 aa     -1.13756       -0.375852         2.01194    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67042337     iterations=    12 aa      1.86395        -2.18690        -1.52216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40498019     iterations=    12 aa     -1.63112       -0.758415        0.668615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97893543     iterations=    13 aa      1.08155        -1.05052        -2.91800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97893543     iterations=    13 aa     0.972132        0.269371        -1.12209    
guidesymopt> BEST orientation guidesym value     -21.22114937     for aa     0.6772044182         2.311074501        -1.109343635     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8183551     RMS=    0.7384954207E-02
guidesymcheck> mean and sd:         0.3782898609        0.3031873603 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.6953985138        1.6953985138       -3.4855400081
guidesymcheck> mean and sd:         0.3853741196        0.3106739950 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6750641710        2.9491367532       -3.4527736514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65888 E=    -120.269739806339     steps=   66 RMS= 0.71417E-02 Markov E=    -120.818355149646     t=     3973.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65889 E=    -119.216442557661     steps=   91 RMS= 0.54828E-02 Markov E=    -120.818355149646     t=     3973.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65890 E=    -120.697152144999     steps=   84 RMS= 0.60815E-02 Markov E=    -120.818355149646     t=     3973.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.03727012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04093839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23511469     iterations=    15 aa    -0.264581         1.52179       -0.333358    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.06020514     iterations=    12 aa     0.407253         1.15311        -2.00516    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36042121     iterations=    34 aa     -1.70901        -1.38716       -0.202201    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.36042121     iterations=     4 aa     0.757344        0.580451       -0.384175    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40227181     iterations=    11 aa    -0.308375        0.266954E-01   -0.952558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32042924     iterations=     9 aa     -1.74475       -0.611015         2.48980    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65234745     iterations=    16 aa    -0.711566         1.20491        -1.45521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22687718     iterations=     8 aa    -0.583100         1.26500        0.794076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20111617     iterations=    13 aa     0.711227       -0.644918        0.170139    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33359829     iterations=     9 aa     0.577927        0.307086         1.94096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06020514     iterations=    12 aa      2.13644       -0.553805        0.623198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33359829     iterations=    16 aa     0.424400       -0.359540       -0.372763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20303509     iterations=    15 aa     -1.88286        0.993139         1.50793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04093839     iterations=    14 aa      1.48226        -2.33624        -1.45284    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.36042121     iterations=    19 aa      1.89773        -1.95395         1.39114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53875653     iterations=    19 aa    -0.294017        0.132897       -0.133978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.20111617     iterations=    15 aa      1.71484         2.06248        -1.38166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20111617     iterations=    18 aa     0.150184         2.32809       -0.875404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53875653     iterations=     8 aa    -0.271948E-01    0.403964        -2.26912    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36042121     iterations=    10 aa     0.690330        0.651773       -0.194455    
guidesymopt> BEST orientation guidesym value     -21.36042121     for aa     0.7573442627        0.5804506511       -0.3841753230     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6971521     RMS=    0.6081491531E-02
guidesymcheck> mean and sd:         0.4023261032        0.2938294151 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4209241605        0.3544633522 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.9464785599        2.7548533624       -3.1787335177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65891 E=    -120.898493544449     steps=   64 RMS= 0.53312E-02 Markov E=    -120.697152144999     t=     3973.6
guidesymopt> initial guidesym value for identity orientation=    -19.89959786    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99542604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16942205     iterations=    15 aa      1.08789       -0.124482        -1.77428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32043286     iterations=     6 aa     0.131685       -0.350089         2.71125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22519938     iterations=    14 aa      1.01257        -1.60254        0.262745    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34749698     iterations=    11 aa      2.24588        -2.04835       -0.771268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26799539     iterations=    13 aa    -0.169866        0.299235        -1.28515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99542604     iterations=     9 aa      2.23088       -0.284151        0.774492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22519938     iterations=    11 aa      2.29666        0.191161         1.60172    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16942205     iterations=    18 aa    -0.385922        -2.23403        0.597223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95363663     iterations=    13 aa      1.11604        0.194290         1.79253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29443328     iterations=    10 aa      1.93203        -1.44826       -0.122524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99838128     iterations=    11 aa     -2.24661        0.295291       -0.144656    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17935727     iterations=    12 aa      3.01776       -0.739302        0.412971    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95363663     iterations=    12 aa    -0.797033        -1.07284        -2.49845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99542604     iterations=    20 aa    -0.636502        0.772720       -0.134122    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16942205     iterations=    10 aa     -1.83054        -1.24705       -0.287267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74846795     iterations=    20 aa     -1.04695        0.255785        -1.55184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02781606     iterations=     6 aa      1.96108        0.198743        -1.54000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95363663     iterations=    17 aa     0.596325       -0.766520       -0.177343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95363663     iterations=    11 aa    -0.739882        -1.08290        -2.43274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95363663     iterations=    10 aa     -1.96286        -2.01652         1.48128    
guidesymopt> BEST orientation guidesym value     -21.16942205     for aa      1.087894926       -0.1244816834        -1.774283154     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8984935     RMS=    0.5331204391E-02
guidesymcheck> mean and sd:         0.3995683321        0.2719684485 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4243809152        0.3596297376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.1025030560        2.9119847501       -3.1377119382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65892 E=    -120.658039051206     steps=  106 RMS= 0.64896E-02 Markov E=    -120.898493544449     t=     3973.7
guidesymopt> initial guidesym value for identity orientation=    -20.10143191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23149609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30984755     iterations=     4 aa    -0.381644        -1.37824       -0.327573E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36160958     iterations=     9 aa     -1.16553         1.03512        0.781320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07766716     iterations=     7 aa      1.09698       -0.176750         2.72030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86859408     iterations=    15 aa      1.12881         1.88910        0.323202    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24738927     iterations=    21 aa     0.414880       -0.919209       -0.664122    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31355122     iterations=    15 aa     -2.41005        0.156835       -0.977990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23149609     iterations=     8 aa     -1.10290       -0.260868E-01     1.55235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26920928     iterations=     5 aa     0.766584        -2.23376        -1.84612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29492145     iterations=    13 aa    -0.243076       -0.279763         2.44371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33474321     iterations=    29 aa    -0.917139        -2.77851         1.19522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86859408     iterations=    11 aa      1.76425         1.28929       -0.130332    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86859408     iterations=    11 aa      2.34193       -0.531088        -1.02982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41324685     iterations=     7 aa    -0.917130         1.79418        -1.51188    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31355122     iterations=     9 aa    -0.744335        -2.11302        0.393738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86859408     iterations=    15 aa     -1.06281        0.748387        -2.44301    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31355122     iterations=    14 aa      1.90340        -1.95553         1.36202    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86859408     iterations=    17 aa    -0.313543       -0.948231        0.929554    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31355122     iterations=    19 aa    -0.478620         1.03873         2.06001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23149609     iterations=    13 aa    -0.845685        0.523576        0.504519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41324685     iterations=    13 aa    -0.563320        -2.10734         1.80298    
guidesymopt> BEST orientation guidesym value     -21.31355122     for aa    -0.7443348407        -2.113019027        0.3937377295     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6580391     RMS=    0.6489611526E-02
guidesymcheck> mean and sd:         0.4198839614        0.3570035463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7888835383        1.7888835383       -3.2585827017
guidesymcheck> mean and sd:         0.3855305712        0.2867378587 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65893 E=    -120.956643748133     steps=  142 RMS= 0.62447E-02 Markov E=    -120.658039051206     t=     3973.8
guidesymopt> initial guidesym value for identity orientation=    -19.99588632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24589212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17501228     iterations=     8 aa     -1.41386        0.778452E-01     2.51543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.11148929     iterations=    12 aa     0.992488       -0.187625         1.16143    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36882474     iterations=    11 aa     -2.14744        0.877937         1.91147    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44701275     iterations=    10 aa     -2.01194         2.11410        -1.48114    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35000019     iterations=     8 aa      1.60554         2.59344        0.446666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27963618     iterations=    10 aa     -1.01314         2.56803       -0.952180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11148929     iterations=     7 aa     -1.12171         1.89711       -0.245415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11148929     iterations=     8 aa     0.800791E-01    -1.01597        -1.23921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16578143     iterations=    12 aa     -1.02114        -1.25827         2.92671    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24036482     iterations=     8 aa      1.59679        -1.56376       -0.889630    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.44701275     iterations=     9 aa      1.15410       -0.494961        -2.36585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27122030     iterations=     9 aa    -0.280962        -2.64899        0.778130E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54996340     iterations=    12 aa    -0.339049        -2.22219         1.93210    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44701275     iterations=    15 aa     0.872710        0.438856       -0.809344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17501228     iterations=    10 aa     -1.40205        0.986130E-01     2.49091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11148929     iterations=    16 aa    -0.788996        -1.04610        -2.51516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35000019     iterations=     9 aa      1.26669        -2.62291       -0.302070    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99341049     iterations=    16 aa    -0.663308       -0.877992        0.594819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99341049     iterations=    20 aa     -1.16984        0.246844        -1.42883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95100166     iterations=     9 aa      1.05165         1.92240        0.314638    
guidesymopt> BEST orientation guidesym value     -21.44701275     for aa      1.154103790       -0.4949609567        -2.365848106     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9566437     RMS=    0.6244681573E-02
guidesymcheck> mean and sd:         0.3931476765        0.3003555527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3533623258        1.3533623258       -3.3814708683
guidesymcheck> mean and sd:         0.4378578819        0.3798758112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7836713324        3.1370336581       -3.3814708683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65894 E=    -120.241963294991     steps=   66 RMS= 0.65640E-02 Markov E=    -120.956643748133     t=     3973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65895 E=    -119.725803138728     steps=   94 RMS= 0.50296E-02 Markov E=    -120.956643748133     t=     3973.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65896 E=    -118.772197813727     steps=  103 RMS= 0.78929E-02 Markov E=    -120.956643748133     t=     3974.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65897 E=    -120.320661442672     steps=   69 RMS= 0.61412E-02 Markov E=    -120.956643748133     t=     3974.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65898 E=    -120.956445886959     steps=  154 RMS= 0.68911E-02 Markov E=    -120.956643748133     t=     3974.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65899 E=    -120.095617237231     steps=   65 RMS= 0.62979E-02 Markov E=    -120.956445886959     t=     3974.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65900 E=    -119.716609035239     steps=  110 RMS= 0.70806E-02 Markov E=    -120.956445886959     t=     3974.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65901 E=    -120.245479174528     steps=   81 RMS= 0.58548E-02 Markov E=    -120.956445886959     t=     3974.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65902 E=    -120.956297144626     steps=   67 RMS= 0.72206E-02 Markov E=    -120.956445886959     t=     3974.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65903 E=    -120.171738664279     steps=  114 RMS= 0.56157E-02 Markov E=    -120.956297144626     t=     3974.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65904 E=    -118.836656170185     steps=  158 RMS= 0.62917E-02 Markov E=    -120.956297144626     t=     3974.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65905 E=    -120.957201433692     steps=   56 RMS= 0.39683E-02 Markov E=    -120.956297144626     t=     3974.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65906 E=    -120.956447476466     steps=   57 RMS= 0.59788E-02 Markov E=    -120.957201433692     t=     3974.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65907 E=    -119.532636325210     steps=   77 RMS= 0.61038E-02 Markov E=    -120.956447476466     t=     3974.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65908 E=    -120.323602955629     steps=   63 RMS= 0.70254E-02 Markov E=    -120.956447476466     t=     3974.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65909 E=    -119.379345247850     steps=  118 RMS= 0.71006E-02 Markov E=    -120.956447476466     t=     3974.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65910 E=    -119.895797290693     steps=  111 RMS= 0.71790E-02 Markov E=    -120.956447476466     t=     3974.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65911 E=    -119.816153871243     steps=   72 RMS= 0.70285E-02 Markov E=    -120.956447476466     t=     3974.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65912 E=    -120.815804180896     steps=   87 RMS= 0.60112E-02 Markov E=    -120.956447476466     t=     3974.8
guidesymopt> initial guidesym value for identity orientation=    -20.05573917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87422078    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87584580     iterations=     6 aa     -2.52585       -0.499905         1.07026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70045397     iterations=    12 aa     0.514869        -1.82097       -0.491761    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87422078     iterations=     7 aa      2.14514       -0.270972       -0.825679    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40838497     iterations=     9 aa      1.91634        -2.15875        0.156521E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87584580     iterations=    10 aa      1.01444        0.779210E-01     1.88771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40838497     iterations=    12 aa      2.88017        0.934475        0.362137    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21552029     iterations=    15 aa     0.408787        0.860655        0.438474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04698940     iterations=     8 aa    -0.866095         1.10298         1.29784    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21552029     iterations=    10 aa     0.285237        0.923153        0.703466    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21552029     iterations=    10 aa     0.276516        -2.32750        0.857902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40838497     iterations=    17 aa     -3.09157         1.31946       -0.200530    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21552029     iterations=    16 aa    -0.934965        -2.00307        0.272747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87422078     iterations=    10 aa    -0.167705E-01    -1.27373         1.77138    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57951957     iterations=     9 aa     -2.47227        0.638419        0.316764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87422078     iterations=    22 aa    -0.653807       -0.902028        0.694021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87422078     iterations=    12 aa    -0.672076       -0.884889        0.654039    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21275943     iterations=     7 aa     0.349934       -0.813500         1.10881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40838497     iterations=    16 aa      1.45109         2.87831        0.377526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87584580     iterations=    11 aa      2.14478         1.80682        -1.28239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01185006     iterations=    16 aa      1.90518       -0.739140        0.490709    
guidesymopt> BEST orientation guidesym value     -21.21552029     for aa    -0.9349647935        -2.003071981        0.2727472503     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8158042     RMS=    0.6011202261E-02
guidesymcheck> mean and sd:         0.4552640446        0.4143210208 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.9260900974        1.9260900974       -3.4027736001
       6        1.9698351973        1.9698351973       -3.2369329587
guidesymcheck> suggest replacing atom        6 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65913 E=     -120.1286567576 steps=   83 RMS= 0.63145E-02                               t=     3974.9
guidesymcheck> suggest replacing atom       41 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      65914 E=     -119.6348824973 steps=   49 RMS= 0.56179E-02                               t=     3975.0
guidesymcheck> mean and sd:         0.4542357401        0.4167317334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3178280465        4.2439181439       -2.6693367168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65915 E=    -119.709074308738     steps=  132 RMS= 0.79563E-02 Markov E=    -120.815804180896     t=     3975.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65916 E=    -120.354771025008     steps=   69 RMS= 0.68963E-02 Markov E=    -120.815804180896     t=     3975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65917 E=    -120.192532610229     steps=   79 RMS= 0.57920E-02 Markov E=    -120.815804180896     t=     3975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65918 E=    -120.141618723764     steps=   63 RMS= 0.79070E-02 Markov E=    -120.815804180896     t=     3975.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65919 E=    -120.816369805415     steps=   59 RMS= 0.43487E-02 Markov E=    -120.815804180896     t=     3975.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65920 E=    -119.817259445223     steps=  153 RMS= 0.78824E-02 Markov E=    -120.816369805415     t=     3975.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65921 E=    -119.785566080472     steps=  111 RMS= 0.60815E-02 Markov E=    -120.816369805415     t=     3975.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65922 E=    -120.662592488357     steps=   53 RMS= 0.73938E-02 Markov E=    -120.816369805415     t=     3975.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65923 E=    -118.949721045540     steps=  123 RMS= 0.74418E-02 Markov E=    -120.816369805415     t=     3975.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65924 E=    -119.760610860018     steps=   59 RMS= 0.66069E-02 Markov E=    -120.816369805415     t=     3975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65925 E=    -120.230136772414     steps=   88 RMS= 0.65968E-02 Markov E=    -120.816369805415     t=     3975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65926 E=    -120.816226911559     steps=   54 RMS= 0.58983E-02 Markov E=    -120.816369805415     t=     3975.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65927 E=    -118.980230399356     steps=  112 RMS= 0.73599E-02 Markov E=    -120.816226911559     t=     3975.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65928 E=    -119.510560165500     steps=   64 RMS= 0.61878E-02 Markov E=    -120.816226911559     t=     3975.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65929 E=    -120.010628887941     steps=   89 RMS= 0.65522E-02 Markov E=    -120.816226911559     t=     3975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65930 E=    -120.815915926956     steps=   58 RMS= 0.61142E-02 Markov E=    -120.816226911559     t=     3975.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65931 E=    -119.227983085565     steps=  125 RMS= 0.63176E-02 Markov E=    -120.815915926956     t=     3975.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65932 E=    -119.798501414963     steps=   66 RMS= 0.71072E-02 Markov E=    -120.815915926956     t=     3975.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65933 E=    -119.463074301728     steps=  107 RMS= 0.56052E-02 Markov E=    -120.815915926956     t=     3975.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65934 E=    -119.823339749587     steps=   64 RMS= 0.64063E-02 Markov E=    -120.815915926956     t=     3975.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65935 E=    -119.257817616110     steps=   68 RMS= 0.63014E-02 Markov E=    -120.815915926956     t=     3976.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65936 E=    -120.217416307656     steps=   82 RMS= 0.62340E-02 Markov E=    -120.815915926956     t=     3976.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65937 E=    -120.261715505791     steps=  111 RMS= 0.76412E-02 Markov E=    -120.815915926956     t=     3976.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65938 E=    -120.012489302825     steps=  107 RMS= 0.73194E-02 Markov E=    -120.815915926956     t=     3976.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65939 E=    -120.816057195570     steps=   55 RMS= 0.55883E-02 Markov E=    -120.815915926956     t=     3976.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65940 E=    -120.815979531726     steps=   59 RMS= 0.61357E-02 Markov E=    -120.816057195570     t=     3976.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65941 E=    -119.638853601813     steps=   98 RMS= 0.56729E-02 Markov E=    -120.815979531726     t=     3976.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65942 E=    -120.816239177080     steps=   72 RMS= 0.51430E-02 Markov E=    -120.815979531726     t=     3976.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65943 E=    -119.995743898625     steps=   98 RMS= 0.71850E-02 Markov E=    -120.816239177080     t=     3976.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65944 E=    -120.815950186216     steps=   62 RMS= 0.54800E-02 Markov E=    -120.816239177080     t=     3976.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65945 E=    -119.332869957783     steps=  118 RMS= 0.78137E-02 Markov E=    -120.815950186216     t=     3976.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65946 E=    -120.501097997255     steps=   69 RMS= 0.79331E-02 Markov E=    -120.815950186216     t=     3976.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65947 E=    -118.801191178893     steps=  124 RMS= 0.74119E-02 Markov E=    -120.815950186216     t=     3976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65948 E=    -120.816295493983     steps=   61 RMS= 0.46279E-02 Markov E=    -120.815950186216     t=     3976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65949 E=    -120.306235628400     steps=   65 RMS= 0.64381E-02 Markov E=    -120.816295493983     t=     3976.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65950 E=    -120.509047800210     steps=  129 RMS= 0.72841E-02 Markov E=    -120.816295493983     t=     3976.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65951 E=    -120.391229925425     steps=  119 RMS= 0.78614E-02 Markov E=    -120.816295493983     t=     3976.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65952 E=    -120.815948533216     steps=   56 RMS= 0.75000E-02 Markov E=    -120.816295493983     t=     3976.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65953 E=    -120.231260016787     steps=   64 RMS= 0.73156E-02 Markov E=    -120.815948533216     t=     3976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65954 E=    -119.153203599630     steps=   85 RMS= 0.74360E-02 Markov E=    -120.815948533216     t=     3976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65955 E=    -120.815660111532     steps=   83 RMS= 0.60305E-02 Markov E=    -120.815948533216     t=     3976.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65956 E=    -119.904942069272     steps=   78 RMS= 0.54675E-02 Markov E=    -120.815660111532     t=     3977.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65957 E=    -119.940414728884     steps=  143 RMS= 0.59587E-02 Markov E=    -120.815660111532     t=     3977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65958 E=    -120.061740837197     steps=   75 RMS= 0.73446E-02 Markov E=    -120.815660111532     t=     3977.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65959 E=    -120.343584944579     steps=  127 RMS= 0.63085E-02 Markov E=    -120.815660111532     t=     3977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65960 E=    -120.144899585809     steps=   94 RMS= 0.54673E-02 Markov E=    -120.815660111532     t=     3977.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65961 E=    -119.626997187525     steps=   73 RMS= 0.61701E-02 Markov E=    -120.815660111532     t=     3977.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65962 E=    -118.346652246060     steps=  108 RMS= 0.76526E-02 Markov E=    -120.815660111532     t=     3977.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65963 E=    -119.642633127747     steps=   84 RMS= 0.76659E-02 Markov E=    -120.815660111532     t=     3977.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65964 E=    -119.931458999278     steps=   90 RMS= 0.73305E-02 Markov E=    -120.815660111532     t=     3977.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65965 E=    -119.842080987980     steps=   70 RMS= 0.74283E-02 Markov E=    -120.815660111532     t=     3977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65966 E=    -120.814928570594     steps=   70 RMS= 0.55053E-02 Markov E=    -120.815660111532     t=     3977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65967 E=    -120.815255912738     steps=   59 RMS= 0.79424E-02 Markov E=    -120.814928570594     t=     3977.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65968 E=    -120.815552483050     steps=   64 RMS= 0.69679E-02 Markov E=    -120.815255912738     t=     3977.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65969 E=    -120.261889561092     steps=   74 RMS= 0.75179E-02 Markov E=    -120.815552483050     t=     3977.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65970 E=    -120.386541004040     steps=   85 RMS= 0.73128E-02 Markov E=    -120.815552483050     t=     3977.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65971 E=    -119.087015581400     steps=   90 RMS= 0.76419E-02 Markov E=    -120.815552483050     t=     3977.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65972 E=    -120.289786046432     steps=   86 RMS= 0.70751E-02 Markov E=    -120.815552483050     t=     3977.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65973 E=    -119.687527268110     steps=   84 RMS= 0.79700E-02 Markov E=    -120.815552483050     t=     3977.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65974 E=    -119.496716183758     steps=  103 RMS= 0.68211E-02 Markov E=    -120.815552483050     t=     3977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65975 E=    -119.176921202964     steps=   93 RMS= 0.76129E-02 Markov E=    -120.815552483050     t=     3977.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65976 E=    -119.377425221467     steps=   91 RMS= 0.66320E-02 Markov E=    -120.815552483050     t=     3978.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65977 E=    -120.662412743600     steps=  108 RMS= 0.64475E-02 Markov E=    -120.815552483050     t=     3978.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65978 E=    -120.217579704186     steps=   64 RMS= 0.68328E-02 Markov E=    -120.815552483050     t=     3978.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65979 E=    -118.999979549128     steps=   89 RMS= 0.70228E-02 Markov E=    -120.815552483050     t=     3978.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65980 E=    -120.090741804956     steps=  150 RMS= 0.75671E-02 Markov E=    -120.815552483050     t=     3978.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65981 E=    -120.249775370187     steps=   85 RMS= 0.73272E-02 Markov E=    -120.815552483050     t=     3978.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65982 E=    -120.815916293670     steps=   55 RMS= 0.73657E-02 Markov E=    -120.815552483050     t=     3978.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65983 E=    -120.247804198568     steps=  102 RMS= 0.54876E-02 Markov E=    -120.815916293670     t=     3978.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65984 E=    -119.958243354113     steps=   86 RMS= 0.49365E-02 Markov E=    -120.815916293670     t=     3978.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65985 E=    -120.816125849808     steps=   86 RMS= 0.49844E-02 Markov E=    -120.815916293670     t=     3978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65986 E=    -120.816270676604     steps=   53 RMS= 0.76752E-02 Markov E=    -120.816125849808     t=     3978.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65987 E=    -120.634253092145     steps=  103 RMS= 0.68080E-02 Markov E=    -120.816270676604     t=     3978.6
guidesymopt> initial guidesym value for identity orientation=    -20.08723966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35116937    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43747165     iterations=    12 aa     0.605116        -1.59880        -1.27018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17883091     iterations=    25 aa     0.201583        -2.15971       -0.891055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43747165     iterations=     7 aa     -1.60313       -0.588921         1.13406    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23045808     iterations=    17 aa     -1.05028        0.223712         1.11506    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.23045808     iterations=    24 aa     0.142528         1.13293        -1.57762    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12235863     iterations=     7 aa     0.636921       -0.279649       -0.788204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35116937     iterations=    17 aa    -0.247200       -0.255512         2.62930    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23045808     iterations=     7 aa     -1.17952       -0.306682         1.93634    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86485399     iterations=     9 aa     0.445097        -1.10908         1.88520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.07230873     iterations=    16 aa     0.812366       -0.556441        0.376431    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.52531389     iterations=    15 aa     -2.25200       -0.552945       -0.720272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58890894     iterations=    21 aa      1.29937         1.08150        -2.23075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22684507     iterations=     7 aa      1.03933       -0.826054         1.75212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07230873     iterations=    13 aa     0.150132        -1.02837        -1.13507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07230873     iterations=     8 aa     0.866916       -0.481990        0.547245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07230873     iterations=    15 aa     0.901077       -0.429724        0.661556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07230873     iterations=    20 aa     -1.75725         1.27407        0.204716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15643527     iterations=    13 aa    -0.618662        0.169699         1.73171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.23045808     iterations=    12 aa      1.72621         2.35682         1.59018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86485399     iterations=    27 aa     0.559921        -1.09980         2.03956    
guidesymopt> BEST orientation guidesym value     -21.52531389     for aa     -2.252002741       -0.5529452748       -0.7202723337     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6342531     RMS=    0.6807967977E-02
guidesymcheck> mean and sd:         0.4344556099        0.3799118202 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4062578722        0.3297049107 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65988 E=    -119.270559198105     steps=   89 RMS= 0.79158E-02 Markov E=    -120.634253092145     t=     3978.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65989 E=    -119.041586003524     steps=   91 RMS= 0.79719E-02 Markov E=    -120.634253092145     t=     3978.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65990 E=    -119.791733481298     steps=  110 RMS= 0.77043E-02 Markov E=    -120.634253092145     t=     3978.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65991 E=    -119.123891091889     steps=  108 RMS= 0.77818E-02 Markov E=    -120.634253092145     t=     3978.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65992 E=    -119.841758356209     steps=   85 RMS= 0.68454E-02 Markov E=    -120.634253092145     t=     3978.9
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65993 E=    -120.631584591856     steps=   61 RMS= 0.79042E-02 Markov E=    -120.634253092145     t=     3978.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65994 E=    -119.227376489144     steps=   95 RMS= 0.64658E-02 Markov E=    -120.631584591856     t=     3979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65995 E=    -119.841429595121     steps=   87 RMS= 0.58664E-02 Markov E=    -120.631584591856     t=     3979.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65996 E=    -118.714152064061     steps=  124 RMS= 0.67788E-02 Markov E=    -120.631584591856     t=     3979.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65997 E=    -118.553700471466     steps=  116 RMS= 0.78985E-02 Markov E=    -120.631584591856     t=     3979.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65998 E=    -120.632719084360     steps=   55 RMS= 0.67302E-02 Markov E=    -120.631584591856     t=     3979.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      65999 E=    -120.633244791563     steps=   58 RMS= 0.74869E-02 Markov E=    -120.632719084360     t=     3979.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66000 E=    -120.632112247161     steps=   85 RMS= 0.69847E-02 Markov E=    -120.633244791563     t=     3979.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66001 E=    -118.818369614342     steps=  152 RMS= 0.78904E-02 Markov E=    -120.632112247161     t=     3979.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66002 E=    -120.014249773993     steps=   62 RMS= 0.72671E-02 Markov E=    -120.632112247161     t=     3979.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66003 E=    -119.368041126456     steps=  115 RMS= 0.67000E-02 Markov E=    -120.632112247161     t=     3979.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66004 E=    -120.589044643412     steps=   81 RMS= 0.71037E-02 Markov E=    -120.632112247161     t=     3979.5
guidesymopt> initial guidesym value for identity orientation=    -19.90193640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05559910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91039021     iterations=    11 aa    -0.271361        -1.03986        -1.82989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72178244     iterations=     9 aa      1.10679         1.80337        0.550715    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05559910     iterations=     9 aa      2.17104        0.400772         1.14725    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23762198     iterations=    20 aa      1.66327        -2.05271         1.28183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69581739     iterations=    23 aa      1.66187         1.42706       -0.141420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69581739     iterations=     9 aa     -2.66679         1.40397         1.50966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98162809     iterations=     9 aa     0.374776        0.727966         2.09824    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.23762198     iterations=    10 aa     0.433839        -2.33911        0.884399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05559910     iterations=    16 aa     0.631250        -1.95591       -0.640385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23438060     iterations=     8 aa    -0.459970         1.39912        -2.22521    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05559910     iterations=    10 aa      2.15954        0.213763         1.05428    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21330998     iterations=     6 aa      1.47467        0.662210        -1.47225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23762198     iterations=    12 aa     -2.19346         1.79381        -1.41192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45103006     iterations=    11 aa    -0.285445        0.265264E-01     1.13201    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23762198     iterations=    11 aa     0.518412        -2.33631        0.916892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05559910     iterations=    20 aa      1.37760         1.17516        -2.79062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41968119     iterations=    10 aa      1.41613       -0.126864       -0.100296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91039021     iterations=    13 aa     0.600508       -0.691474       -0.469337E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05559910     iterations=    14 aa     0.668714        -1.93848       -0.615648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24371029     iterations=    11 aa      2.04285        0.265386        -1.58349    
guidesymopt> BEST orientation guidesym value     -21.23762198     for aa      1.663272679        -2.052708977         1.281825132     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5890446     RMS=    0.7103744905E-02
guidesymcheck> mean and sd:         0.5011011777        0.4509180216 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9859112569        1.9859112569       -3.2870700803
guidesymcheck> mean and sd:         0.4496531935        0.3868953398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8456618570        3.5714694052       -3.3233424075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66005 E=    -119.431254428890     steps=  135 RMS= 0.74074E-02 Markov E=    -120.589044643412     t=     3979.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66006 E=    -119.670395836370     steps=  161 RMS= 0.73215E-02 Markov E=    -120.589044643412     t=     3979.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66007 E=    -118.432166877676     steps=  103 RMS= 0.75780E-02 Markov E=    -120.589044643412     t=     3979.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66008 E=    -119.675080830887     steps=  127 RMS= 0.77340E-02 Markov E=    -120.589044643412     t=     3979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66009 E=    -120.588131688291     steps=   78 RMS= 0.70822E-02 Markov E=    -120.589044643412     t=     3979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66010 E=    -120.588576710042     steps=   60 RMS= 0.76319E-02 Markov E=    -120.588131688291     t=     3979.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66011 E=    -119.483068111653     steps=   96 RMS= 0.76811E-02 Markov E=    -120.588576710042     t=     3980.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66012 E=    -120.705735897318     steps=   69 RMS= 0.65294E-02 Markov E=    -120.588576710042     t=     3980.0
guidesymopt> initial guidesym value for identity orientation=    -19.97954900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50059099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.50059099     iterations=    16 aa    -0.243943         1.03194         1.63870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34072389     iterations=    15 aa    -0.206875       -0.363048         2.86609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06112063     iterations=    24 aa    -0.292746         2.28945       -0.652079    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.50059099     iterations=     8 aa     -2.36907       -0.146904       -0.897304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30157758     iterations=     8 aa     -1.65256         1.32514         1.61179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99104742     iterations=    10 aa     -2.71124         1.66648         1.69182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.29523979     iterations=    18 aa    -0.988539        0.321485        0.896314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.29523979     iterations=    19 aa    -0.719682        0.696167        0.673545E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.50059099     iterations=    17 aa     0.704497        0.620249       -0.349269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06112063     iterations=    16 aa    -0.997260         2.00714       -0.300732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06112063     iterations=    10 aa     -2.37578        0.440075E-01    0.854542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34072389     iterations=    12 aa    -0.298306       -0.386060E-01     1.03804    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40136300     iterations=     7 aa     0.941147         1.91452         2.18703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34072389     iterations=    16 aa    -0.218879       -0.342379         2.76603    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16788594     iterations=     9 aa    -0.530692         2.20147         2.05872    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34090324     iterations=    12 aa      2.25167        -1.84530        0.204033    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.50059099     iterations=     8 aa     -1.74995        -1.36899       -0.273281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43818094     iterations=     9 aa     0.447912         1.79142         2.11322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99104742     iterations=    14 aa     -1.14084        0.476896        -1.69176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76123401     iterations=    12 aa      1.08485         1.63033        0.272718    
guidesymopt> BEST orientation guidesym value     -21.50059099     for aa     -2.369066436       -0.1469038065       -0.8973041871     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7057359     RMS=    0.6529352334E-02
guidesymcheck> mean and sd:         0.4353340630        0.3703500736 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8652456458        1.8652456458       -3.4219779115
guidesymcheck> mean and sd:         0.3940566701        0.3033170558 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3767698784        3.2420155241       -3.4219779115
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66013 E=    -120.425576409969     steps=   69 RMS= 0.71190E-02 Markov E=    -120.705735897318     t=     3980.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66014 E=    -120.705590033866     steps=   56 RMS= 0.77297E-02 Markov E=    -120.705735897318     t=     3980.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66015 E=    -119.951970192568     steps=  132 RMS= 0.57756E-02 Markov E=    -120.705590033866     t=     3980.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66016 E=    -120.706253395131     steps=   59 RMS= 0.55793E-02 Markov E=    -120.705590033866     t=     3980.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66017 E=    -120.463244662127     steps=  164 RMS= 0.60866E-02 Markov E=    -120.706253395131     t=     3980.3
guidesymopt> initial guidesym value for identity orientation=    -19.99729172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56588266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66637548     iterations=    11 aa     -1.13890         2.35415         1.30953    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70847401     iterations=     9 aa      1.83618       -0.954992        0.388563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31215378     iterations=     8 aa     0.900921E-01    -2.38858        -1.88063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66067279     iterations=    15 aa    -0.761193         1.04124         2.53726    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00753549     iterations=     8 aa     0.735335        0.137394        0.266346    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70847401     iterations=    12 aa     -1.22069       -0.607179E-01     1.49691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56588266     iterations=    21 aa     -2.18717        0.771866        0.463884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63083613     iterations=     8 aa     -1.76084         2.10435        -1.51953    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31215378     iterations=     9 aa      1.60900       -0.930097       -0.678655    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70847401     iterations=    10 aa     0.725298         1.24069        -2.27691    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70847401     iterations=    24 aa     -1.26345       -0.460956         2.00789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24127803     iterations=    10 aa      1.00275         1.48072         1.65017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18003734     iterations=    17 aa    -0.912803         1.44845        -1.04388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00753549     iterations=     8 aa     0.572440        0.583399         1.42414    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70847401     iterations=    19 aa    -0.724797        -2.22296        -1.26530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10572424     iterations=     9 aa     0.114946E-02    -1.77725        0.362662    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70847401     iterations=    11 aa     -1.17641        0.106787         1.25221    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70847401     iterations=    18 aa    -0.679299        0.860797       -0.197393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29915770     iterations=     8 aa     0.113862       -0.730768         2.19582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66637548     iterations=    13 aa      1.78454         1.27121       -0.791184E-01
guidesymopt> BEST orientation guidesym value     -20.70847401     for aa      1.836177898       -0.9549916716        0.3885634988     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4632447     RMS=    0.6086587531E-02
guidesymcheck> mean and sd:         0.4775536520        0.3143665699 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4859261259        0.3092081592 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66018 E=    -120.365723492165     steps=   75 RMS= 0.55621E-02 Markov E=    -120.463244662127     t=     3980.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66019 E=    -120.463009842967     steps=  101 RMS= 0.66524E-02 Markov E=    -120.463244662127     t=     3980.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66020 E=    -120.462895150382     steps=   95 RMS= 0.72109E-02 Markov E=    -120.463009842967     t=     3980.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66021 E=    -119.202147948146     steps=  109 RMS= 0.77110E-02 Markov E=    -120.462895150382     t=     3980.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66022 E=    -120.461803935723     steps=  101 RMS= 0.76788E-02 Markov E=    -120.462895150382     t=     3980.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66023 E=    -120.462544101282     steps=   58 RMS= 0.75829E-02 Markov E=    -120.461803935723     t=     3980.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66024 E=    -119.357502571299     steps=  145 RMS= 0.61089E-02 Markov E=    -120.462544101282     t=     3980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66025 E=    -119.611734366217     steps=   91 RMS= 0.63753E-02 Markov E=    -120.462544101282     t=     3980.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66026 E=    -120.462869269918     steps=   60 RMS= 0.77864E-02 Markov E=    -120.462544101282     t=     3980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66027 E=    -119.681707369519     steps=   91 RMS= 0.59490E-02 Markov E=    -120.462869269918     t=     3980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66028 E=    -120.463343030629     steps=   66 RMS= 0.54401E-02 Markov E=    -120.462869269918     t=     3980.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66029 E=    -120.054842671673     steps=  146 RMS= 0.58196E-02 Markov E=    -120.463343030629     t=     3981.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66030 E=    -118.975718494986     steps=   91 RMS= 0.61354E-02 Markov E=    -120.463343030629     t=     3981.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66031 E=    -119.055558862556     steps=  118 RMS= 0.68552E-02 Markov E=    -120.463343030629     t=     3981.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66032 E=    -119.347876796528     steps=   80 RMS= 0.75168E-02 Markov E=    -120.463343030629     t=     3981.2
guidesymopt> initial guidesym value for identity orientation=    -19.89483375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72537463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15787149     iterations=    11 aa    -0.708940        -1.63499       -0.311923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24564325     iterations=     9 aa    -0.245421         1.52051         1.71099    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81987032     iterations=    11 aa      2.11632       -0.210486        0.848375    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81714713     iterations=    14 aa     -1.63443         1.50514        0.359195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30617193     iterations=    10 aa    -0.146632        0.342994       -0.266740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24564325     iterations=    13 aa     0.524160        -2.07105         1.48250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60481514     iterations=    12 aa    -0.983217        0.421355         1.13240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18680323     iterations=    17 aa    -0.379030        0.677505        0.638075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18791792     iterations=     8 aa     -1.18882        0.693864       -0.723655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29215624     iterations=    11 aa     -1.45076        0.768466       -0.380015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57748019     iterations=    12 aa     -1.02669        0.493825        -1.99917    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01170583     iterations=    15 aa    -0.496514       -0.457959       -0.977190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29215624     iterations=     9 aa     -1.64374       -0.561711E-01    0.419551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24564325     iterations=    15 aa     0.219594         1.40037         1.20347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60481514     iterations=    10 aa    -0.165808         1.01642       -0.696827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18791792     iterations=    13 aa     -1.27249        0.455989       -0.414437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29215624     iterations=    15 aa     -1.51322       -0.916741         1.17964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29215624     iterations=     8 aa     -1.61229        0.240180        0.140696    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31079705     iterations=    10 aa    -0.658876       -0.660312         2.37202    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81987032     iterations=    13 aa     0.943360         1.24672        -2.45605    
guidesymopt> BEST orientation guidesym value     -20.81987032     for aa      2.116316651       -0.2104856816        0.8483754741     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3478768     RMS=    0.7516847147E-02
guidesymcheck> mean and sd:         0.4754218118        0.4103354139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.8186212705        1.8186212705       -2.7848287333
guidesymcheck> mean and sd:         0.5052301891        0.4638965600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.1939240356        2.5592291022       -3.5465891427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66033 E=    -119.569344801717     steps=  100 RMS= 0.74287E-02 Markov E=    -119.347876796528     t=     3981.3
guidesymopt> initial guidesym value for identity orientation=    -19.66596054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45755797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12666594     iterations=    11 aa      1.00225         2.00887         1.58326    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50571205     iterations=    11 aa    -0.715385       -0.546252        0.567071E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01784881     iterations=     9 aa      2.15713        0.372078E-01    -1.06603    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50571205     iterations=    19 aa      1.01884         2.04955        0.491272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15135857     iterations=     6 aa      1.37353        0.118626        -1.07343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10032141     iterations=    11 aa     0.826856       -0.409533E-01    0.550364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45755797     iterations=    16 aa    -0.150769         1.13204         1.81761    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.53931982     iterations=    15 aa     -1.22278        0.794201E-01     1.25713    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.53931982     iterations=     9 aa     0.307031        -2.08414       -0.809474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03164672     iterations=    10 aa     -2.46541        0.122125        -1.56840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50571205     iterations=    11 aa    -0.113526       -0.992874         1.49517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32228825     iterations=     6 aa    -0.611447       -0.645104       -0.161262    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74792942     iterations=     4 aa     0.246007       -0.224097         1.50537    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53931982     iterations=    16 aa     0.317016         1.30061        -1.80666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20074692     iterations=    19 aa     -1.99585         1.41961        0.593611    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50571205     iterations=    13 aa      1.81704        -2.10450        -1.34056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92637286     iterations=     9 aa     -2.42797        -1.14254       -0.193648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45755797     iterations=     8 aa    -0.678655         1.15767         2.49963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03360313     iterations=     8 aa      1.04252         1.26922         2.33995    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53931982     iterations=    20 aa    -0.138207         1.20930        -1.20317    
guidesymopt> BEST orientation guidesym value     -20.53931982     for aa     0.3070307673        -2.084140406       -0.8094738655     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5693448     RMS=    0.7428730809E-02
guidesymcheck> mean and sd:         0.4927140152        0.3658422104 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4812531005        0.3493432102 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66034 E=    -119.680583723475     steps=  116 RMS= 0.71598E-02 Markov E=    -119.569344801717     t=     3981.4
guidesymopt> initial guidesym value for identity orientation=    -19.56258652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39550608    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63245286     iterations=    11 aa     0.203124E-01    -2.01280        0.276071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75708065     iterations=    21 aa     0.399641        -1.95486        0.240278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13108072     iterations=    17 aa     0.843248        0.374606       -0.641867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13108072     iterations=    12 aa     -2.39221        0.658036        -1.03578    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00451995     iterations=     8 aa     0.706305         1.53791       -0.852370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65908287     iterations=    10 aa    -0.567429         1.35516        -1.75070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81296631     iterations=    10 aa    -0.302879        -2.04327        -2.20669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22300843     iterations=     8 aa    -0.224613        -1.09359        -1.41117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79500879     iterations=     8 aa     0.416286        0.620178       -0.516988E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03138579     iterations=     9 aa    -0.584860E-01     1.24119         1.71277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73747813     iterations=     6 aa    -0.715693         1.33561       -0.271315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15220891     iterations=    12 aa     0.484361         2.68535        -1.14521    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26114943     iterations=    14 aa    -0.795384         2.33939         1.02931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22136630     iterations=    10 aa     -1.84966         1.31996        0.119196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13108072     iterations=     9 aa     0.499496        0.764258        0.425395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63245286     iterations=    12 aa     -1.83915        -1.13232        -1.00511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65908287     iterations=    13 aa    -0.303385         1.54993        -2.06953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15220891     iterations=    13 aa     -2.13257        0.931904       -0.154663E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.39550608     iterations=    16 aa    -0.964167        0.773174E-01    -1.38780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99075361     iterations=    11 aa     -1.33381        0.343330         1.60595    
guidesymopt> BEST orientation guidesym value     -20.39550608     for aa    -0.8989056809        0.8659349553        -2.610945670     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6805837     RMS=    0.7159776164E-02
guidesymcheck> mean and sd:         0.4663951731        0.3025685980 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4952917979        0.3669319900 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.7029413949        2.6982926195       -3.4694706469
      41        1.8006024747        2.8834161632       -3.6708561592
guidesymcheck> suggest replacing atom       41 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66035 E=     -120.2446455059 steps=  170 RMS= 0.75824E-02                               t=     3981.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66036 E=     -119.5577285048 steps=  106 RMS= 0.74299E-02                               t=     3981.6
guidesymcheck> new minimum improves the energy from     -119.6805837     to     -120.2446455    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66037 E=    -119.884971424072     steps=  110 RMS= 0.74994E-02 Markov E=    -120.244645505872     t=     3981.6
guidesymopt> initial guidesym value for identity orientation=    -19.62319606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15856437    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77602932     iterations=    13 aa      1.88928         1.04791        0.740028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26680940     iterations=    11 aa     -1.10923        -1.83499        0.358994    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42093666     iterations=     8 aa      2.20573         1.02137         1.40664    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42093666     iterations=     9 aa    -0.109256        -2.19732       -0.970152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42093666     iterations=    12 aa     -1.23912       -0.109166         1.59763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92284452     iterations=     7 aa    -0.387836         1.82407        0.336580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73235504     iterations=    15 aa     -3.05741         1.07849       -0.506237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96349754     iterations=     8 aa      2.81048        0.173212        -1.08176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31316445     iterations=    11 aa     0.514066         2.21923       -0.906672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86227928     iterations=    12 aa     -1.43113         1.24327         1.90987    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70767736     iterations=    13 aa     0.434197         2.25155        0.648414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25040037     iterations=    16 aa     -1.62109       -0.530557         2.34161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90624600     iterations=    10 aa      1.10780         1.39646        -1.17049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24982863     iterations=    13 aa      1.95368        -1.77956         1.74020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15856437     iterations=    13 aa      1.16360         2.28685        -1.22975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26680940     iterations=     7 aa    -0.449110         1.20532         2.15091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86227928     iterations=    14 aa     -1.34973        -1.01509       -0.796881    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73235504     iterations=     7 aa     0.298917        0.258734        -1.86752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25040037     iterations=    11 aa      2.28620        0.535774         1.64375    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70767736     iterations=    14 aa      1.52043         1.60664        0.350859E-01
guidesymopt> BEST orientation guidesym value     -20.70767736     for aa     0.4341966941         2.251553165        0.6484144883     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2446455     RMS=    0.7499408090E-02
guidesymcheck> mean and sd:         0.4639982683        0.4311511941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.8901314285        2.8901314285       -3.5579362797
guidesymcheck> mean and sd:         0.4415188372        0.3474982901 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.6029057963        4.4930372248       -3.5579362797
       1        1.8679875170        2.9208209052       -3.7266145789
guidesymcheck> suggest replacing atom        1 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66038 E=     -119.4652349871 steps=   52 RMS= 0.78515E-02                               t=     3981.7
guidesymcheck> suggest replacing atom       41 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66039 E=     -119.5064313784 steps=   62 RMS= 0.70834E-02                               t=     3981.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66040 E=    -118.499692750310     steps=  114 RMS= 0.78675E-02 Markov E=    -120.244645505872     t=     3981.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66041 E=    -119.948742927454     steps=  106 RMS= 0.73716E-02 Markov E=    -120.244645505872     t=     3981.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66042 E=    -119.421670942864     steps=  163 RMS= 0.79822E-02 Markov E=    -120.244645505872     t=     3982.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66043 E=    -119.614541686356     steps=  104 RMS= 0.66304E-02 Markov E=    -120.244645505872     t=     3982.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66044 E=    -119.973401407163     steps=   82 RMS= 0.71865E-02 Markov E=    -120.244645505872     t=     3982.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66045 E=    -119.881971199194     steps=  105 RMS= 0.76796E-02 Markov E=    -120.244645505872     t=     3982.1
guidesymopt> initial guidesym value for identity orientation=    -19.56224561    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14274392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85069824     iterations=     8 aa     -1.42591         1.34818         1.19848    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.15136175     iterations=    26 aa     -1.63390        -2.60052         1.32289    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.24896657     iterations=    11 aa    -0.217297        -1.07197        -1.37927    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34225488     iterations=    10 aa    -0.341717        -2.18400        0.761708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15136175     iterations=    10 aa    -0.960727E-01     2.41655       -0.708213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75358398     iterations=    12 aa    -0.642443E-01   -0.344940        0.479396    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.34225488     iterations=    22 aa      1.12293        0.222756E-01    -1.33973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31150400     iterations=     8 aa    -0.120275         1.11445        -1.16928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73271883     iterations=     7 aa     0.142105        0.311748       -0.911323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74979446     iterations=    11 aa     0.371837        0.936586         2.58941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16200695     iterations=    16 aa     -1.30831        -1.81083        -1.41160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15348002     iterations=    11 aa     -1.11733        0.393373        -1.34334    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.34225488     iterations=    16 aa     -1.85273         2.03775        -1.55910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64368429     iterations=     8 aa      2.14360        -1.73229       -0.293332    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95983907     iterations=    11 aa     -1.31237        0.105782         2.35551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84169073     iterations=    16 aa      1.55158        -1.91028       -0.828854    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70603079     iterations=    23 aa     -1.08410        0.437985        -2.05874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84869662     iterations=     9 aa      1.00909       -0.756035E-01    -2.50666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34225488     iterations=    18 aa     -1.37347        -1.60636        0.121842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24896657     iterations=    13 aa    -0.795199         1.99754       -0.209919    
guidesymopt> BEST orientation guidesym value     -20.70603079     for aa     -1.084101135        0.4379850626        -2.058736929     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8819712     RMS=    0.7679558626E-02
guidesymcheck> mean and sd:         0.4417886594        0.3522665647 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.8903541427        1.8903541427       -3.6902177454
guidesymcheck> mean and sd:         0.4508965167        0.3583689862 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.5604739781        2.2512540896       -3.4619100510
       6        1.6938737051        1.7448708024       -3.3706032960
guidesymcheck> suggest replacing atom        6 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66046 E=     -120.3188146141 steps=   74 RMS= 0.39393E-02                               t=     3982.2
guidesymcheck> suggest replacing atom       18 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66047 E=     -119.9761624561 steps=  121 RMS= 0.63784E-02                               t=     3982.3
guidesymcheck> new minimum improves the energy from     -119.8819712     to     -120.3188146    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66048 E=    -120.164109005373     steps=   73 RMS= 0.74985E-02 Markov E=    -120.318814614119     t=     3982.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.80750862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29818694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02401599     iterations=    14 aa      1.55571       -0.366356         2.23095    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07962243     iterations=     7 aa    -0.692440        -2.70738       -0.939696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29818694     iterations=    20 aa     0.565396         2.28727        0.721514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16973595     iterations=     9 aa      2.24100         1.10443        -1.98085    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37214528     iterations=    18 aa     0.468080         2.47517        -1.21978    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39458996     iterations=     9 aa      1.49136       -0.306613        0.220996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32489395     iterations=    10 aa    -0.658548         1.39781        -1.63244    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52057678     iterations=     7 aa     0.902229        -1.95942       -0.263624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08556258     iterations=    10 aa     0.214079       -0.268911       -0.124605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39458996     iterations=    16 aa     0.522292        -1.62824        -1.43288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29818694     iterations=    16 aa      2.35974       -0.420422       -0.832835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11188853     iterations=     8 aa     0.286733       -0.135769       -0.651081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27565604     iterations=     8 aa     -1.59587         2.34687        -1.49576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83696824     iterations=    12 aa      1.79206        -1.54391       -0.647211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02401599     iterations=     8 aa      1.44223         1.48740        -1.01469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46695574     iterations=    10 aa     0.863246       -0.270486         1.02264    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97965425     iterations=     8 aa     -1.51174        0.170018        -2.18639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00694138     iterations=    15 aa      2.29765       -0.784131         2.24335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32489395     iterations=     9 aa     -1.04099        -1.13099         1.60478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39458996     iterations=    12 aa    -0.475721        -2.00548        -2.15913    
guidesymopt> BEST orientation guidesym value     -20.52057678     for aa     0.9022292528        -1.959421785       -0.2636238700     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1641090     RMS=    0.7498462733E-02
guidesymcheck> mean and sd:         0.4692920278        0.3772418211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.1493805053        2.1493805053       -3.3851999831
guidesymcheck> mean and sd:         0.4895124660        0.4426114357 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      49        1.9473635094        2.0781089770       -3.0036494083
      47        2.0243995470        2.0322005236       -3.5542604416
      42        2.3187992790        2.6694646582       -2.6042987867
guidesymcheck> suggest replacing atom       42 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66049 E=     -120.2108509767 steps=   85 RMS= 0.66407E-02                               t=     3982.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66050 E=     -119.5302332307 steps=   57 RMS= 0.74187E-02                               t=     3982.4
guidesymcheck> new minimum improves the energy from     -120.1641090     to     -120.2108510    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66051 E=    -120.290263564297     steps=   91 RMS= 0.75204E-02 Markov E=    -120.210850976707     t=     3982.5
guidesymopt> initial guidesym value for identity orientation=    -20.07812063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82469438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82469438     iterations=    10 aa    -0.389327         2.40267        0.891667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35015621     iterations=    11 aa      1.04717        0.150120         1.27084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24245188     iterations=    17 aa    -0.717860        -2.53413        0.485551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26200729     iterations=    13 aa    -0.111466        -1.78868       -0.305793E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82469438     iterations=     9 aa      2.11957        0.896444       -0.471040    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75077979     iterations=     8 aa      1.01416        0.274382       -0.924410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19620625     iterations=     9 aa     -1.63626        0.168181         1.50315    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82469438     iterations=    16 aa    -0.445205       -0.770873        0.373471    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41241612     iterations=    12 aa     -1.32284        0.406718E-01    0.271459    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13826257     iterations=     7 aa      1.21091         2.20037         1.17032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19620625     iterations=     8 aa     -1.78248       -0.400242         1.96924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35015621     iterations=    10 aa      1.02785        0.560098         1.90562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18765515     iterations=     9 aa     0.130056       -0.172205         2.10547    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22433809     iterations=    15 aa      1.64037       -0.473249         1.74775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75077979     iterations=    14 aa     -2.28226        0.739915E-01   -0.908357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41636505     iterations=    10 aa     -2.25013        0.541604        0.531841    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82469438     iterations=    15 aa      1.45041         1.72945        0.276668E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05887490     iterations=     9 aa     0.632596         2.39307       -0.509095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41241612     iterations=    10 aa     0.882785        -1.83039        -1.26338    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22433809     iterations=    10 aa     -1.66001        0.907909         1.26993    
guidesymopt> BEST orientation guidesym value     -20.82469438     for aa      2.119571953        0.8964441822       -0.4710401379     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2902636     RMS=    0.7520442674E-02
guidesymcheck> mean and sd:         0.4336303066        0.3323143426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6075105982        1.6075105982       -3.4391860479
guidesymcheck> mean and sd:         0.4463430897        0.3729392274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7924361838        1.9814712028       -3.3636861707
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66052 E=    -120.546819239759     steps=  106 RMS= 0.77343E-02 Markov E=    -120.290263564297     t=     3982.6
guidesymopt> initial guidesym value for identity orientation=    -20.07025972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56910726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34347149     iterations=     9 aa    -0.948696         1.12240         1.24909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20503999     iterations=     9 aa     -1.42386         2.79590       -0.246529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35423690     iterations=     9 aa     0.440828        -1.24304        -2.99448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19542801     iterations=    14 aa     -1.83191        0.568097       -0.717857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32001010     iterations=     9 aa     0.223640         2.00775        0.126771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16115294     iterations=    11 aa      1.35662         1.29127        -2.08239    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32001010     iterations=    10 aa     0.812286       -0.982269         1.58817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18912647     iterations=     7 aa     -1.17797         2.09044        0.999264E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32001010     iterations=     8 aa    -0.480198        -1.02573       -0.405006    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12569240     iterations=    10 aa     0.427505         3.00688       -0.329816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18912647     iterations=    12 aa     -1.74061         1.69454        0.362806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94586791     iterations=    12 aa     0.511788         2.75782        0.693927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20503999     iterations=    15 aa     0.165576       -0.116894E-01    -1.15275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20503999     iterations=    13 aa     0.132834        0.836994E-01    0.110023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02285443     iterations=    14 aa      1.67020        0.463689        0.853171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35423690     iterations=    22 aa     0.185324        -2.64619         1.09784    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34347149     iterations=    22 aa      1.92937       -0.194549E-01    -2.40111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94586791     iterations=     6 aa    -0.285518        0.768164        -2.92539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94586791     iterations=     7 aa      1.04166         2.52678        0.588126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34347149     iterations=    12 aa      1.08648        -1.54733        0.932673    
guidesymopt> BEST orientation guidesym value     -20.56910726     for aa     0.3683151307         2.275968175        0.4703525944     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5468192     RMS=    0.7734290383E-02
guidesymcheck> mean and sd:         0.4813413388        0.3847021930 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9776371102        1.9776371102       -3.6538532219
guidesymcheck> mean and sd:         0.4833694108        0.3774341385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.7484886530        3.1728967082       -3.7039782523
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66053 E=    -119.797476474974     steps=   74 RMS= 0.78761E-02 Markov E=    -120.546819239759     t=     3982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66054 E=    -119.654350281515     steps=  109 RMS= 0.67100E-02 Markov E=    -120.546819239759     t=     3982.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66055 E=    -120.206544350474     steps=   80 RMS= 0.62336E-02 Markov E=    -120.546819239759     t=     3982.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66056 E=    -119.909261501719     steps=  131 RMS= 0.79032E-02 Markov E=    -120.546819239759     t=     3982.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66057 E=    -119.732481663112     steps=   99 RMS= 0.74869E-02 Markov E=    -120.546819239759     t=     3982.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66058 E=    -119.181488031224     steps=  128 RMS= 0.71213E-02 Markov E=    -120.546819239759     t=     3983.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66059 E=    -120.276590779709     steps=  101 RMS= 0.78758E-02 Markov E=    -120.546819239759     t=     3983.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66060 E=    -120.155504718613     steps=   65 RMS= 0.70887E-02 Markov E=    -120.546819239759     t=     3983.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66061 E=    -120.393094713334     steps=  127 RMS= 0.79034E-02 Markov E=    -120.546819239759     t=     3983.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66062 E=    -118.360606163107     steps=   92 RMS= 0.50555E-02 Markov E=    -120.546819239759     t=     3983.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66063 E=    -119.805859417992     steps=  100 RMS= 0.73936E-02 Markov E=    -120.546819239759     t=     3983.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66064 E=    -120.012275043268     steps=   83 RMS= 0.57422E-02 Markov E=    -120.546819239759     t=     3983.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66065 E=    -120.499085359352     steps=   72 RMS= 0.75442E-02 Markov E=    -120.546819239759     t=     3983.4
guidesymopt> initial guidesym value for identity orientation=    -20.26244000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36874319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76265649     iterations=    21 aa    -0.600042       -0.605220       -0.207321    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52984635     iterations=    17 aa      1.09329         2.56241       -0.948637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27018242     iterations=     8 aa    -0.212947       -0.269458E-01    -1.56727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47662117     iterations=     5 aa     0.584564        0.949942        -2.69771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21298575     iterations=    17 aa    -0.138282E-01    -1.29053        -2.66690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10293564     iterations=     8 aa     -1.94205        0.179110        -1.56882    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76265649     iterations=     9 aa    -0.614161       -0.591965       -0.249929    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62779878     iterations=    16 aa     0.183395        -1.08994        -1.20228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52984635     iterations=    15 aa     0.458678       -0.511195       -0.262087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60461238     iterations=     7 aa      2.54099        -1.27748         1.58441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25266359     iterations=     9 aa     0.541629         1.18176         1.22351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21298575     iterations=     9 aa     -1.08405        -2.37326         1.19324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36874319     iterations=    18 aa     0.171125        0.476764E-01    -1.05572    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36813321     iterations=    16 aa     -1.01916         1.08709         1.16091    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76265649     iterations=    11 aa     0.185747         2.36096        0.598752    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76265649     iterations=    13 aa    -0.873217         2.37075        0.977271    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76265649     iterations=    15 aa      2.49106       -0.133611       -0.921539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51788386     iterations=    10 aa     -2.05881        0.598126E-02    0.605311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19518576     iterations=     9 aa      2.80442       -0.253241       -0.524348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36813321     iterations=     8 aa      1.06476        -1.48864        0.823200    
guidesymopt> BEST orientation guidesym value     -20.76265649     for aa    -0.8732174672         2.370750304        0.9772712851     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4990854     RMS=    0.7544235090E-02
guidesymcheck> mean and sd:         0.5155796226        0.4732703743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        3.1490837651        3.1490837651       -3.6084481525
guidesymcheck> mean and sd:         0.4796201267        0.3336121653 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66066 E=    -119.070255884560     steps=  119 RMS= 0.78505E-02 Markov E=    -120.499085359352     t=     3983.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66067 E=    -120.524920519661     steps=   75 RMS= 0.72508E-02 Markov E=    -120.499085359352     t=     3983.5
guidesymopt> initial guidesym value for identity orientation=    -20.38402398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82069128    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56341068     iterations=    13 aa    -0.125878E-01    0.241014        0.770285    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39406523     iterations=     8 aa      1.04972         1.32515         1.02902    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82237179     iterations=    10 aa     0.460268E-01    -1.13084        -1.48995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61459323     iterations=     9 aa    -0.818484        0.860922       -0.972206    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56341068     iterations=    10 aa      2.05828        -2.20399        0.315482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35445216     iterations=    12 aa     -1.46345        0.482943         1.08715    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82855436     iterations=    12 aa    -0.561477E-01    -1.21948        -1.77415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19348442     iterations=     8 aa      1.45405        0.277455         2.48033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56341068     iterations=    13 aa     0.386736E-01    0.233344        0.339503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82237179     iterations=    24 aa     -2.16069        -1.23551         1.30556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81068383     iterations=     9 aa     0.478844         1.17344        -2.38358    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61459323     iterations=     5 aa    -0.529017        -2.54457        -1.65316    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47258357     iterations=    28 aa      1.89681       -0.763766E-01     2.17416    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89524872     iterations=     9 aa     -2.35281        0.135839        -1.14032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43330302     iterations=    10 aa    -0.433634         1.66833         2.21983    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82855436     iterations=    13 aa    -0.987953        -1.26203        -2.78067    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00196761     iterations=    12 aa     0.758630         2.14360        0.237247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81068383     iterations=     9 aa    -0.397272        0.910551       -0.962580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56341068     iterations=    11 aa     0.292951        0.296349E-01    -2.25770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37437348     iterations=     7 aa     0.798583        -1.27547        -1.76201    
guidesymopt> BEST orientation guidesym value     -21.00196761     for aa     0.7586298680         2.143595226        0.2372472115     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5249205     RMS=    0.7250847899E-02
guidesymcheck> mean and sd:         0.4868986730        0.4483114175 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        2.0107384234        2.0107384234       -3.7535421189
      33        2.4662030472        2.4662030472       -3.3247502742
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66068 E=     -119.6462517109 steps=   94 RMS= 0.72718E-02                               t=     3983.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66069 E=     -119.1125752672 steps=   89 RMS= 0.60611E-02                               t=     3983.7
guidesymcheck> mean and sd:         0.4796612570        0.3952951648 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66070 E=    -119.209763617555     steps=  183 RMS= 0.74929E-02 Markov E=    -120.524920519661     t=     3983.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66071 E=    -119.507003971314     steps=  106 RMS= 0.68689E-02 Markov E=    -120.524920519661     t=     3983.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66072 E=    -119.694631358456     steps=   66 RMS= 0.66487E-02 Markov E=    -120.524920519661     t=     3983.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66073 E=    -119.544860886506     steps=  199 RMS= 0.69873E-02 Markov E=    -120.524920519661     t=     3984.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66074 E=    -119.827677429395     steps=   92 RMS= 0.71696E-02 Markov E=    -120.524920519661     t=     3984.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66075 E=    -119.984316206364     steps=  160 RMS= 0.55295E-02 Markov E=    -120.524920519661     t=     3984.1
guidesymopt> initial guidesym value for identity orientation=    -20.44813806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17151512    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29579458     iterations=     9 aa      1.78604         1.37220       -0.263653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.17151512     iterations=    10 aa     -2.28660        0.190344        0.706978    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70905081     iterations=     7 aa      1.12907        0.939054         1.15564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28676235     iterations=    10 aa     -2.58571        -1.02746       -0.703923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49659369     iterations=     8 aa      1.73336        0.695023        0.448406    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29579458     iterations=    18 aa    -0.985492       -0.124010        -1.43255    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17151512     iterations=    22 aa     0.287769       -0.945118        -1.00168    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59187026     iterations=    12 aa     0.196933        0.206905       -0.915820    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29579458     iterations=    12 aa    -0.162118       -0.924594        0.925511    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49670646     iterations=    12 aa      1.04893       -0.434072        -1.40403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44344149     iterations=    13 aa    -0.395234         1.29784        -2.29939    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.29579458     iterations=    12 aa     0.886842       -0.917772         2.61107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92150277     iterations=    13 aa    -0.428793        -2.20802       -0.989288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66990677     iterations=    10 aa    -0.215476       -0.394092E-01    -1.38948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92150277     iterations=    11 aa     -1.24118       -0.114370         1.79514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52881678     iterations=    12 aa      1.62274        0.427526E-01    -2.16502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77469459     iterations=    16 aa     0.154448        0.943527        -2.01702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77469459     iterations=    14 aa      2.43973       -0.401789E-01    0.608913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55270883     iterations=    11 aa      1.48838        0.944424        -1.56525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29579458     iterations=    15 aa     -1.09848        0.465848        -2.37254    
guidesymopt> BEST orientation guidesym value     -21.29579458     for aa    -0.1621175782       -0.9245938442        0.9255107545     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9843162     RMS=    0.5529538844E-02
guidesymcheck> mean and sd:         0.4512286163        0.3983196781 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.6645484697        1.6645484697       -3.4882457465
       9        2.0482997538        2.0482997538       -3.5718980053
guidesymcheck> suggest replacing atom        9 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66076 E=     -119.4034430807 steps=   59 RMS= 0.68215E-02                               t=     3984.2
guidesymcheck> suggest replacing atom       26 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66077 E=     -119.9493431006 steps=   63 RMS= 0.60384E-02                               t=     3984.2
guidesymcheck> mean and sd:         0.4366659955        0.4053367028 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6707103506        3.7190101044       -3.6414924714
      33        2.5443792658        3.5226642512       -3.2009822039
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66078 E=     -119.5907070197 steps=  109 RMS= 0.69830E-02                               t=     3984.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66079 E=     -119.5723346879 steps=  115 RMS= 0.74259E-02                               t=     3984.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66080 E=    -120.171209514832     steps=   97 RMS= 0.61938E-02 Markov E=    -119.984316206364     t=     3984.4
guidesymopt> initial guidesym value for identity orientation=    -20.15014293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45898079    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90359664     iterations=     9 aa     -1.72046        -1.85322        -1.56744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25318339     iterations=     8 aa      1.20748         1.69031         1.83741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45898079     iterations=    13 aa    -0.444005         2.40019       -0.890059E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30776043     iterations=     8 aa     -1.11080        -1.54196        0.773110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62675716     iterations=     8 aa     -2.27552        0.138937        -1.01762    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91836774     iterations=    18 aa      2.20389        -1.51660        -1.16208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34810625     iterations=     9 aa    -0.204186       -0.389925         1.27116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12333742     iterations=    10 aa     -1.04581       -0.864237       -0.722203    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91836774     iterations=    19 aa     0.266717         2.40968        0.760838    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94848113     iterations=    14 aa     0.933506       -0.120321         1.15884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17814473     iterations=    15 aa    -0.545533        -1.77584       -0.134407    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94848113     iterations=    21 aa     0.944081       -0.877847E-01     1.22428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34810625     iterations=    10 aa    -0.132844       -0.442415         1.64582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62675716     iterations=    15 aa    -0.227467        -2.17926        0.759054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91836774     iterations=     9 aa    -0.524377       -0.674793        0.409765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17814473     iterations=     7 aa     -1.30186        0.897374         1.94207    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39618749     iterations=    12 aa      1.10726        0.829240         1.11012    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94848113     iterations=    15 aa     -1.76344         1.41038        0.815193E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21558822     iterations=     9 aa      1.57070        0.896217        0.801373    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94848113     iterations=    20 aa     0.980638        0.541684E-01     1.49601    
guidesymopt> BEST orientation guidesym value     -20.94848113     for aa     0.9440811262       -0.8778468468E-01     1.224283019     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1712095     RMS=    0.6193752111E-02
guidesymcheck> mean and sd:         0.4522389346        0.3916695382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.8257747571        1.8257747571       -3.3758195140
guidesymcheck> mean and sd:         0.4053758855        0.3031710911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3170973815        2.4069900567       -2.5164527943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66081 E=    -119.771263952671     steps=  118 RMS= 0.65255E-02 Markov E=    -120.171209514832     t=     3984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66082 E=    -119.461570864945     steps=   70 RMS= 0.74706E-02 Markov E=    -120.171209514832     t=     3984.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66083 E=    -119.660501028666     steps=   98 RMS= 0.75183E-02 Markov E=    -120.171209514832     t=     3984.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66084 E=    -120.468570148362     steps=  162 RMS= 0.77065E-02 Markov E=    -120.171209514832     t=     3984.7
guidesymopt> initial guidesym value for identity orientation=    -20.41455922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56840120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39745913     iterations=    21 aa     -1.37341         1.86298        -2.03954    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08690263     iterations=    12 aa     -1.29291        0.817555         2.75857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06716959     iterations=     9 aa    -0.940676       -0.908321        -3.00570    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21402440     iterations=    11 aa      1.15661       -0.273965         2.16331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59940253     iterations=    10 aa     0.324824       -0.857991E-01     2.16400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58045750     iterations=     6 aa     -1.43692        0.391687E-02    0.691485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32105840     iterations=     9 aa      1.84469        0.795230        -2.02577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56840120     iterations=    15 aa     -2.78800         1.43301       -0.226372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71807121     iterations=    10 aa     -1.58727       -0.776764        0.616116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56474803     iterations=    14 aa     -1.94113        0.733405       -0.120975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32444057     iterations=     8 aa    -0.921006        -1.23484        -1.48107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59940253     iterations=    17 aa     0.391210        0.284401E-01     2.81747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69571295     iterations=    13 aa      1.02558         2.67459         1.51493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06716959     iterations=    16 aa      1.02638         2.45957        -1.09265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69571295     iterations=     6 aa      2.17416        0.827003        0.917055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49579456     iterations=     7 aa     0.167479         2.20663        -1.37336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56753727     iterations=    11 aa      2.81475       -0.394881       -0.278550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80605522     iterations=    12 aa     0.434166        -1.03818         1.92816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14912964     iterations=     6 aa     -1.16541        0.610818         1.56536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56753727     iterations=     9 aa    -0.293728        0.382630        -2.70868    
guidesymopt> BEST orientation guidesym value     -21.08690263     for aa     -1.292908857        0.8175548521         2.758574025     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4685701     RMS=    0.7706472186E-02
guidesymcheck> mean and sd:         0.4394736133        0.3482547542 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7038183194        1.7038183194       -3.3576510952
guidesymcheck> mean and sd:         0.4127478531        0.3138653067 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.3723083465        1.9860559495       -3.4418383921
      26        1.4079714806        3.1117898000       -3.3576510952
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66085 E=     -119.5391238097 steps=   69 RMS= 0.74076E-02                               t=     3984.8
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66086 E=     -119.0896992242 steps=   64 RMS= 0.79356E-02                               t=     3984.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66087 E=    -119.453160900690     steps=  150 RMS= 0.65189E-02 Markov E=    -120.468570148362     t=     3984.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66088 E=    -120.477522473512     steps=   61 RMS= 0.67045E-02 Markov E=    -120.468570148362     t=     3984.9
guidesymopt> initial guidesym value for identity orientation=    -20.39146058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05752929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57161793     iterations=    12 aa    -0.622422E-01   -0.416124         1.88541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70240015     iterations=    14 aa     -2.57262        -1.92129        0.380017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80746275     iterations=    10 aa      1.33674        -1.48504        0.295569E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40942300     iterations=    11 aa     -1.76103        0.282579         2.28604    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38261391     iterations=     9 aa     0.558771        0.865799       -0.585839E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54065165     iterations=     7 aa     0.206779         1.79210        -1.97547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06892693     iterations=    11 aa     0.745897         1.18026         3.16183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45522702     iterations=     9 aa     0.309903        -1.21614        -1.87646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44426209     iterations=    10 aa    -0.211837         1.75829       -0.100504    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38261391     iterations=    18 aa     0.761794        0.711970       -0.505916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09268745     iterations=    13 aa      1.21667        0.580654E-01    -1.37170    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.38261391     iterations=    25 aa      1.06025        0.347221        -1.28961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80746275     iterations=    19 aa     -1.32029       -0.172050         1.73020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80746275     iterations=    10 aa    -0.588801        0.986416       -0.305098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80746275     iterations=    12 aa     0.837697         1.23904        -2.24206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31882504     iterations=    10 aa     -1.11675        -1.64762        -1.62877    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06892693     iterations=    14 aa     0.301825       -0.795283       -0.890129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67757034     iterations=    13 aa    -0.602929         2.11171        -1.91100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.06892693     iterations=    16 aa     -2.41362       -0.956268         1.01303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00824961     iterations=    14 aa      1.36969         1.52002       -0.354050E-01
guidesymopt> BEST orientation guidesym value     -21.38261391     for aa     0.5587706092        0.8657988348       -0.5858385564E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4775225     RMS=    0.6704477616E-02
guidesymcheck> mean and sd:         0.4431873313        0.3633148766 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4094639703        0.3421090974 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.4452201094        2.2031324893       -3.3075688934
      26        1.4677810904        2.9111398367       -3.3406159242
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66089 E=     -119.5394473770 steps=   70 RMS= 0.77473E-02                               t=     3985.0
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66090 E=     -119.0924193364 steps=   65 RMS= 0.72037E-02                               t=     3985.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66091 E=    -119.381840471246     steps=  122 RMS= 0.63999E-02 Markov E=    -120.477522473512     t=     3985.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66092 E=    -119.502574972882     steps=  116 RMS= 0.43134E-02 Markov E=    -120.477522473512     t=     3985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66093 E=    -120.476837502563     steps=   82 RMS= 0.72814E-02 Markov E=    -120.477522473512     t=     3985.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66094 E=    -118.591839001526     steps=   94 RMS= 0.78632E-02 Markov E=    -120.476837502563     t=     3985.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66095 E=    -119.588817349652     steps=  134 RMS= 0.67694E-02 Markov E=    -120.476837502563     t=     3985.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66096 E=    -120.203740206409     steps=   78 RMS= 0.65468E-02 Markov E=    -120.476837502563     t=     3985.4
guidesymopt> initial guidesym value for identity orientation=    -20.38499963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27433337    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40627044     iterations=    10 aa    -0.185368        -1.41071         2.11842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91413093     iterations=    15 aa     0.191395         1.13052         1.56490    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29416225     iterations=    17 aa    -0.186084        -3.53962         1.35251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56205057     iterations=     8 aa      1.42074        0.126729        0.135453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.17888385     iterations=    10 aa     -1.12297         2.41560         1.18671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.17888385     iterations=    19 aa    -0.593195       -0.633583        0.209654    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51231603     iterations=     8 aa     0.277775        -2.99847        0.935225E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34237808     iterations=    14 aa      2.00638       -0.325848        -1.87655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17888385     iterations=     6 aa    -0.693785       -0.519569       -0.119126    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77448691     iterations=    10 aa     -3.06929       -0.694094        -1.55094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63322109     iterations=    16 aa    -0.664177        -3.30056        0.241195    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.17888385     iterations=    16 aa    -0.950979        0.640190        -2.38819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51444066     iterations=     6 aa     -1.70458       -0.672571        -2.21645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47341371     iterations=    13 aa     0.782945       -0.926375        -1.19254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63322109     iterations=    13 aa     0.409691        0.179360         3.23870    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29416225     iterations=    19 aa     -1.85955         1.15318        0.291881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40627044     iterations=    10 aa      1.97786        0.391658       -0.312524E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29416225     iterations=    17 aa    -0.474747        -1.10822        -2.10527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.17888385     iterations=    11 aa      2.32415        0.324702       -0.583334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48048799     iterations=    15 aa      1.60479        0.676841        0.397828    
guidesymopt> BEST orientation guidesym value     -21.29416225     for aa     -1.859546862         1.153179549        0.2918813970     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2037402     RMS=    0.6546818572E-02
guidesymcheck> mean and sd:         0.3937374413        0.2492818605 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4162529309        0.3089319679 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.3979240642        1.5195437014       -3.1727301997
      29        1.6381156358        2.3992754525       -3.8553825304
guidesymcheck> suggest replacing atom       29 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66097 E=     -118.9423500518 steps=   57 RMS= 0.70734E-02                               t=     3985.5
guidesymcheck> suggest replacing atom       24 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66098 E=     -120.0730199306 steps=   61 RMS= 0.51533E-02                               t=     3985.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66099 E=    -119.983165576290     steps=  121 RMS= 0.75368E-02 Markov E=    -120.203740206409     t=     3985.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66100 E=    -119.283699425235     steps=  154 RMS= 0.79593E-02 Markov E=    -120.203740206409     t=     3985.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66101 E=    -120.033585210076     steps=   71 RMS= 0.52526E-02 Markov E=    -120.203740206409     t=     3985.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66102 E=    -119.845565581554     steps=  100 RMS= 0.68157E-02 Markov E=    -120.203740206409     t=     3985.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66103 E=    -119.019066776524     steps=  127 RMS= 0.64200E-02 Markov E=    -120.203740206409     t=     3985.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66104 E=    -119.139462290358     steps=  155 RMS= 0.68778E-02 Markov E=    -120.203740206409     t=     3985.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66105 E=    -118.953921487412     steps=   84 RMS= 0.79042E-02 Markov E=    -120.203740206409     t=     3986.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66106 E=    -119.706911209141     steps=   83 RMS= 0.69166E-02 Markov E=    -120.203740206409     t=     3986.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66107 E=    -120.191294387172     steps=   89 RMS= 0.76892E-02 Markov E=    -120.203740206409     t=     3986.1
guidesymopt> initial guidesym value for identity orientation=    -20.45267600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14582373    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55446660     iterations=    10 aa     -1.55423       -0.824596        0.696423    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26431348     iterations=    15 aa    -0.923788E-01    -2.14564        0.623531    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.35549616     iterations=    15 aa     0.862825       -0.437972        0.633547    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56289561     iterations=    11 aa     0.933177         1.59832       -0.556803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14582373     iterations=    22 aa     -2.00881         1.59764        -1.60395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57647787     iterations=     8 aa      2.19245        0.379534        -2.13847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.30441146     iterations=    22 aa    -0.337258       -0.815499        0.908050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75144386     iterations=    12 aa    -0.885090        -2.05008        -1.52570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75144386     iterations=    11 aa      1.99201       -0.131404        0.963071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.30441146     iterations=    16 aa    -0.498664       -0.699493        0.482926    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35549616     iterations=    14 aa     0.999237         1.14531         2.94237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34809981     iterations=     6 aa     -1.29172         1.39280         1.69964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.30441146     iterations=    16 aa      1.94369         1.22103       -0.138075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38480869     iterations=     9 aa     -1.47515        0.535105         1.99052    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43132692     iterations=    13 aa    -0.481452         1.72185        -2.46193    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49920410     iterations=    12 aa     0.313531        -1.35172        -1.47739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.30441146     iterations=    10 aa      1.05073         2.07745        0.418426    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55446660     iterations=    12 aa     -1.66446       -0.442427        0.362232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26431348     iterations=     7 aa      1.74203        -1.82214         1.42781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83135508     iterations=    12 aa     -1.45030        -2.07324        -1.23183    
guidesymopt> BEST orientation guidesym value     -21.35549616     for aa     0.9992369054         1.145311708         2.942374584     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1912944     RMS=    0.7689247985E-02
guidesymcheck> mean and sd:         0.4017671716        0.3241096452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6984178501        1.6984178501       -3.8442237254
guidesymcheck> mean and sd:         0.3895575838        0.2792725661 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66108 E=    -119.880495094369     steps=  121 RMS= 0.59608E-02 Markov E=    -120.191294387172     t=     3986.2
guidesymopt> initial guidesym value for identity orientation=    -20.41397235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03443239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42378451     iterations=    11 aa      1.52146        0.572796        0.386786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73089315     iterations=    18 aa     0.947719        -1.81898       -0.337853    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03443239     iterations=    13 aa    -0.462170         1.14948         1.81140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88835456     iterations=    12 aa     0.466379       -0.905597       -0.515659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19940292     iterations=    10 aa      1.90406        -2.43240       -0.470864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64321001     iterations=     6 aa     0.806272        0.561319        0.153012E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40292972     iterations=    13 aa    -0.678979E-01    0.696235E-01    0.185058E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48937825     iterations=     8 aa      1.28635        -1.44353        0.795650    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51146748     iterations=     8 aa      1.32845        -1.12916         1.24864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73089315     iterations=    11 aa    -0.834409        0.730560        0.181974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88835456     iterations=    10 aa      1.31975         2.18022        -1.35211    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73089315     iterations=    15 aa     0.440805E-01     1.21763        -1.39499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88835456     iterations=     6 aa     0.237485         2.29705       -0.963757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49991289     iterations=     7 aa    -0.710579        -2.08055       -0.513751E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09210553     iterations=    16 aa     -1.13958        0.169942        -1.72738    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73089315     iterations=     5 aa      1.24787        -1.60899       -0.113627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03443239     iterations=    13 aa     -1.27761        0.931361         2.72081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73089315     iterations=    11 aa    -0.519733        0.991463       -0.478217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48396710     iterations=    11 aa     0.890320         1.56697       -0.554805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73089315     iterations=    12 aa     0.218194         1.24547        -1.63178    
guidesymopt> BEST orientation guidesym value     -21.09210553     for aa     -1.139581015        0.1699420753        -1.727382599     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8804951     RMS=    0.5960764197E-02
guidesymcheck> mean and sd:         0.4491369366        0.3209117959 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4142736553        1.4142736553       -3.2093581313
guidesymcheck> mean and sd:         0.4804426145        0.4229506431 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.4767182696        2.7088570276       -3.5004074222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66109 E=    -120.305763387264     steps=   97 RMS= 0.69774E-02 Markov E=    -119.880495094369     t=     3986.3
guidesymopt> initial guidesym value for identity orientation=    -20.47686362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53763740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25326557     iterations=    14 aa      1.09364        -1.30513        -1.62342    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.89142049     iterations=     8 aa      2.46609       -0.694748       -0.957533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27242234     iterations=     7 aa     0.622600        0.324267        0.778563E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77226297     iterations=    15 aa     0.807429E-01     1.21923        -1.45457    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07778341     iterations=    13 aa     -1.58206        0.809309         3.00243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20909344     iterations=    10 aa     0.453539        0.171160E-01    0.754486E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46377934     iterations=    18 aa      1.04012        0.543730         1.47780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30889552     iterations=     6 aa     -2.39005       -0.518384         1.98299    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74779676     iterations=    16 aa     0.442524        -1.00307         1.77494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89142049     iterations=    15 aa     0.221522       -0.950406         1.93563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52955328     iterations=    11 aa    -0.357987        0.791323       -0.858416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44284789     iterations=     8 aa     -2.69710        -1.02529        -1.38870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29774554     iterations=     8 aa    -0.363826        -1.88606         1.30281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89142049     iterations=     9 aa    -0.939870        0.257227        -1.92789    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07778341     iterations=     8 aa     -1.25994        -1.66838        0.328941E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34225201     iterations=     8 aa     -1.78374        0.465796        0.331565    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07778341     iterations=    14 aa     0.962481        0.491652       -0.767706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72351185     iterations=    14 aa      1.65851         2.16514        -1.30477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53763740     iterations=     9 aa     0.160340E-01    0.561231E-01    0.968765E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07778341     iterations=    22 aa     -1.16004        -1.74116        0.104501    
guidesymopt> BEST orientation guidesym value     -21.07778341     for aa     -1.259936899        -1.668384694        0.3289407307E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3057634     RMS=    0.6977442779E-02
guidesymcheck> mean and sd:         0.4717212918        0.4751769085 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.6592943556        2.6592943556       -3.8212516307
guidesymcheck> mean and sd:         0.4387542078        0.4075574327 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        1.6750444954        2.3539133889       -3.8032837791
      44        1.7240884880        2.2562218615       -3.2440934707
      55        1.7866820519        3.4487747887       -3.2115396145
guidesymcheck> suggest replacing atom       55 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66110 E=     -119.8911205205 steps=   71 RMS= 0.66417E-02                               t=     3986.3
guidesymcheck> suggest replacing atom       29 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66111 E=     -119.5490316728 steps=   56 RMS= 0.77608E-02                               t=     3986.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66112 E=    -119.418149305957     steps=  111 RMS= 0.72847E-02 Markov E=    -120.305763387264     t=     3986.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66113 E=    -120.117651773670     steps=   63 RMS= 0.51498E-02 Markov E=    -120.305763387264     t=     3986.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66114 E=    -118.989530819795     steps=  122 RMS= 0.66870E-02 Markov E=    -120.305763387264     t=     3986.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66115 E=    -119.770099819551     steps=   68 RMS= 0.63471E-02 Markov E=    -120.305763387264     t=     3986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66116 E=    -118.420450747671     steps=   75 RMS= 0.73225E-02 Markov E=    -120.305763387264     t=     3986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66117 E=    -120.104821919685     steps=   54 RMS= 0.69893E-02 Markov E=    -120.305763387264     t=     3986.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66118 E=    -119.229946951267     steps=   90 RMS= 0.72066E-02 Markov E=    -120.305763387264     t=     3986.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66119 E=    -118.883379899719     steps=   80 RMS= 0.55532E-02 Markov E=    -120.305763387264     t=     3986.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66120 E=    -119.811909615527     steps=  149 RMS= 0.72835E-02 Markov E=    -120.305763387264     t=     3986.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66121 E=    -120.287269605555     steps=   77 RMS= 0.62864E-02 Markov E=    -120.305763387264     t=     3986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66122 E=    -119.126109952835     steps=   96 RMS= 0.74524E-02 Markov E=    -120.305763387264     t=     3986.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66123 E=    -119.935176239844     steps=   87 RMS= 0.71869E-02 Markov E=    -120.305763387264     t=     3987.0
guidesymopt> initial guidesym value for identity orientation=    -19.94582119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07852429    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09201431     iterations=     7 aa     -1.59506         1.04134         1.09407    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18318587     iterations=    13 aa    -0.539018E-01    -3.11993        0.177839    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59992149     iterations=    10 aa     0.471287         1.19968        -2.21074    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24759134     iterations=    19 aa      2.13103        -1.21241        -1.57354    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24759134     iterations=    18 aa    -0.812217       -0.830566       -0.846168E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03364409     iterations=    19 aa     0.313639        0.954608E-01   -0.585709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46269960     iterations=     6 aa    -0.685402         2.49491         1.00758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23635714     iterations=     8 aa     0.278453         2.25608        0.192765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53727194     iterations=    19 aa    -0.123730        -1.02725        -1.59128    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95586163     iterations=    15 aa      2.41708        -1.46722         1.67428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33948367     iterations=    13 aa     -1.00472        0.763960        -2.26940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76672396     iterations=    10 aa      2.55533        -1.31405       -0.600298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89581499     iterations=     8 aa      1.74422        -1.31307         1.87394    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95586163     iterations=    16 aa     0.700394        -2.19298         1.15542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53727194     iterations=    10 aa     -2.28485        0.401970        0.696644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36239859     iterations=     8 aa    -0.867252       -0.473928       -0.985874    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53727194     iterations=    13 aa     -2.23627        0.544333        0.631332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36239859     iterations=    10 aa     -1.34048         2.09117         1.13443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59992149     iterations=    15 aa     -1.12486       -0.541266         2.07491    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59992149     iterations=    12 aa    -0.901475        0.466989        0.420901    
guidesymopt> BEST orientation guidesym value     -20.95586163     for aa      2.417081175        -1.467224305         1.674280907     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9351762     RMS=    0.7186929174E-02
guidesymcheck> mean and sd:         0.4650165121        0.5031896776 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.9121197048        2.9121197048       -3.5516232439
guidesymcheck> mean and sd:         0.4327885374        0.3875347996 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.6750578758        2.5772848210       -3.2744016723
      55        1.6985912102        3.3860582600       -3.1071867386
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66124 E=     -119.1032935734 steps=   53 RMS= 0.65428E-02                               t=     3987.0
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66125 E=     -119.5879156165 steps=   67 RMS= 0.67626E-02                               t=     3987.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66126 E=    -119.428916685505     steps=   85 RMS= 0.58757E-02 Markov E=    -119.935176239844     t=     3987.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66127 E=    -119.600142644306     steps=  147 RMS= 0.78707E-02 Markov E=    -119.935176239844     t=     3987.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66128 E=    -119.236614050727     steps=   89 RMS= 0.73908E-02 Markov E=    -119.935176239844     t=     3987.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66129 E=    -119.375769948540     steps=   73 RMS= 0.65559E-02 Markov E=    -119.935176239844     t=     3987.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66130 E=    -119.498834894091     steps=   80 RMS= 0.74315E-02 Markov E=    -119.935176239844     t=     3987.3
guidesymopt> initial guidesym value for identity orientation=    -20.04838032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59085791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56094345     iterations=    17 aa     -2.06311        0.395600E-01     1.91025    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04059917     iterations=     9 aa      1.57527       -0.774005       -0.548673    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56094345     iterations=    10 aa    -0.863938        -1.41098        -1.20887    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38372158     iterations=     9 aa     0.479173       -0.833422         1.93908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00902455     iterations=     8 aa     -2.54765        0.290272       -0.119556    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31062577     iterations=    11 aa     -1.84673        0.256238        0.389312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56424500     iterations=    22 aa     -1.70888        -2.36903         1.42319    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56424500     iterations=    34 aa     0.977836        0.885577         2.67717    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.59085791     iterations=    22 aa     0.414547         1.23598        -1.92024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56424500     iterations=    19 aa     -2.34359        0.754418E-01    0.754824    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35276852     iterations=    10 aa     -2.30694         1.39591         1.19730    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56094345     iterations=    15 aa      1.65248       -0.592313         1.55547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56424500     iterations=    11 aa    -0.346848         2.30572       -0.714449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38372158     iterations=     9 aa     0.877762       -0.706253         2.60689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22449072     iterations=     8 aa    -0.476976        0.560264       -0.106155E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56424500     iterations=    16 aa     0.955060       -0.144147         1.10707    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56424500     iterations=    17 aa      1.01639        0.701268         2.45517    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11715782     iterations=     7 aa     0.152808         1.10824        0.964560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59085791     iterations=    19 aa     -1.64870        -2.00147        -1.54723    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56424500     iterations=     9 aa      1.01599        0.703698         2.45825    
guidesymopt> BEST orientation guidesym value     -21.11715782     for aa     0.1528077410         1.108241301        0.9645599322     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.4988349     RMS=    0.7431496775E-02
guidesymcheck> mean and sd:         0.4372552840        0.4154614377 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7026271931        1.7026271931       -3.4494727000
      55        1.9095642108        1.9095642108       -3.2011194370
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66131 E=     -119.6474251201 steps=   69 RMS= 0.61721E-02                               t=     3987.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66132 E=     -118.7130845473 steps=   59 RMS= 0.73375E-02                               t=     3987.5
guidesymcheck> mean and sd:         0.4376482653        0.3939793166 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.4988349     to     -119.6474251    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66133 E=    -119.522346903717     steps=  102 RMS= 0.62204E-02 Markov E=    -119.647425120074     t=     3987.5
guidesymopt> initial guidesym value for identity orientation=    -19.95228361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68352598    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68352598     iterations=     9 aa    -0.977539       -0.936603E-01     1.41929    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96464637     iterations=    15 aa     -1.03106         1.04631         2.47199    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96464637     iterations=    11 aa     0.177372         1.08534        0.858755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16896257     iterations=     9 aa     0.438762E-01   -0.214339        -2.96183    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96464637     iterations=    19 aa    -0.120493         1.15081         1.33260    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53522569     iterations=    17 aa    -0.308613        -1.09053        -2.23826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48881537     iterations=    14 aa     -2.33719         1.77513         1.33432    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96464637     iterations=    11 aa     0.725680        -2.18226         1.10568    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19368031     iterations=    12 aa     -1.85826       -0.656954         2.35411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48881537     iterations=    31 aa    -0.652324       -0.558724       -0.213344    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48881537     iterations=     9 aa     0.203517         2.37320        0.670028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50594045     iterations=    21 aa     -1.22870         1.13727        0.890158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68352598     iterations=    17 aa    -0.320009        0.882327        -1.02815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53522569     iterations=     9 aa     -1.71049         1.47037       -0.884464E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16896257     iterations=     9 aa     -1.65755        -2.55197        0.172453    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96464637     iterations=     7 aa      1.36182        -2.03633         1.35460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50594045     iterations=     7 aa     -2.13574       -0.310980         2.08635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26472390     iterations=     7 aa      1.30747       -0.579117E-01     2.00744    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96464637     iterations=     8 aa      1.29897       -0.716615        -2.50387    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96464637     iterations=    13 aa     -1.82129        -1.07772       -0.481805    
guidesymopt> BEST orientation guidesym value     -20.96464637     for aa      1.361821978        -2.036326360         1.354603404     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.6474251     RMS=    0.6220423720E-02
guidesymcheck> mean and sd:         0.4541481506        0.3688819316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.5799551623        1.5799551623       -3.4861103167
guidesymcheck> mean and sd:         0.4382780218        0.3550190447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7305837720        2.6802077492       -3.5794946886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66134 E=    -119.380927232891     steps=  119 RMS= 0.79086E-02 Markov E=    -119.647425120074     t=     3987.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66135 E=    -118.980443449552     steps=   87 RMS= 0.55027E-02 Markov E=    -119.647425120074     t=     3987.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66136 E=    -119.548738779495     steps=  116 RMS= 0.61177E-02 Markov E=    -119.647425120074     t=     3987.7
guidesymopt> initial guidesym value for identity orientation=    -20.49973784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01367233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78769499     iterations=    11 aa     -1.06936       -0.320622       -0.827181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67254852     iterations=    11 aa    -0.744038        -1.96711         1.50213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84982211     iterations=    10 aa     0.359315        0.772305        0.280557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90557332     iterations=    11 aa      1.09605         2.00008        0.309988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55839279     iterations=     9 aa      2.14807       -0.725539E-01    -2.25963    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01978340     iterations=    12 aa      1.13306        0.111034        -1.45458    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01978340     iterations=    13 aa      1.08787        0.222566        -1.26950    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.10246052     iterations=    12 aa    -0.104756         1.24084        -1.29979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84982211     iterations=    11 aa     -1.35158        -1.85263       -0.470649E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58804425     iterations=    17 aa     0.117043       -0.919548E-01    -1.23380    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10246052     iterations=    16 aa     -1.18433        -1.16818         2.57743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90557332     iterations=    17 aa     0.662136        -1.00822         2.51392    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10246052     iterations=    24 aa    -0.854461E-01    -2.17237        -1.06403    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54474731     iterations=     8 aa    -0.660059        -1.24266         1.54894    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41095756     iterations=    13 aa    -0.729261        0.928734        0.485492    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01978340     iterations=    18 aa     -1.15053        -1.77522        0.109952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01978340     iterations=    12 aa     0.700288        0.754119       -0.147802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67254852     iterations=    12 aa    -0.296814        -2.24031         1.75262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55839279     iterations=     9 aa    -0.334550E-01    -1.62080        0.447397E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56743746     iterations=    14 aa     0.659463        0.348842         1.40430    
guidesymopt> BEST orientation guidesym value     -21.10246052     for aa    -0.1047562393         1.240835631        -1.299794459     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5487388     RMS=    0.6117694862E-02
guidesymcheck> mean and sd:         0.4552705854        0.3542311767 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.5619807925        1.5619807925       -3.3360117575
       1        1.6562945903        1.6562945903       -3.6451482383
guidesymcheck> suggest replacing atom        1 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66137 E=     -119.1014346312 steps=   65 RMS= 0.57258E-02                               t=     3987.8
guidesymcheck> suggest replacing atom       55 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66138 E=     -119.6414206134 steps=  128 RMS= 0.70335E-02                               t=     3987.9
guidesymcheck> mean and sd:         0.4516718733        0.3182901108 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.5487388     to     -119.6414206    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66139 E=    -119.290499801732     steps=  119 RMS= 0.50686E-02 Markov E=    -119.641420613389     t=     3987.9
guidesymopt> initial guidesym value for identity orientation=    -20.53849027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21275447    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92122479     iterations=    18 aa     -2.36548       -0.398919        0.992431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69790059     iterations=    12 aa     0.329119E-01   -0.172780        -2.65557    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92122479     iterations=    27 aa     0.905284         1.29676         3.04435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57364304     iterations=    10 aa     -1.19826        -1.48829        0.722172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35831887     iterations=    10 aa     -1.81344        -1.89325        0.673306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44837146     iterations=     7 aa     0.344608         1.23687        -1.09870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63983232     iterations=     8 aa      2.21828        0.429564       -0.943123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47395068     iterations=     7 aa     0.856408E-01    -1.46020        0.232796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92122479     iterations=    17 aa     -2.28826        -1.13629         1.23566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77546299     iterations=     8 aa     -1.18705       -0.807801         2.37044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77546299     iterations=    12 aa      2.23077        0.780084         1.24250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74874685     iterations=    11 aa      1.41455         1.75712        0.149662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67061139     iterations=     7 aa    -0.970143         1.85889        -1.53601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75325779     iterations=     9 aa    -0.764051       -0.307750        -1.04823    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62914803     iterations=    20 aa      1.06338        -2.17237       -0.482820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55936596     iterations=     8 aa     0.195572        0.298063        0.409036    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21275447     iterations=    12 aa     -1.13654        -1.80406        0.181215    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92122479     iterations=    11 aa     -1.65937         1.43675        0.656630E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67476611     iterations=     9 aa     -1.53827       -0.994405        -1.86985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92122479     iterations=    14 aa     0.967777         1.12879         2.89462    
guidesymopt> BEST orientation guidesym value     -21.21275447     for aa     -2.024993853       -0.8048418365       -0.5559608176     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6414206     RMS=    0.5068578485E-02
guidesymcheck> mean and sd:         0.4535564971        0.3670429684 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.5866713715        1.5866713715       -3.4222823787
      41        1.6869174284        1.6869174284       -2.9560349487
guidesymcheck> suggest replacing atom       41 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66140 E=     -119.3292460644 steps=   54 RMS= 0.49876E-02                               t=     3988.0
guidesymcheck> suggest replacing atom       29 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66141 E=     -118.8704239422 steps=   52 RMS= 0.75388E-02                               t=     3988.0
guidesymcheck> mean and sd:         0.4703885456        0.3737033775 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6607438934        2.1863915862       -3.6050202900
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66142 E=    -120.177945477384     steps=  122 RMS= 0.63111E-02 Markov E=    -119.641420613389     t=     3988.1
guidesymopt> initial guidesym value for identity orientation=    -20.55495148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81130073    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31486965     iterations=    23 aa    -0.143267         1.12565         1.52936    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62186159     iterations=     9 aa      1.64948        0.966231        -1.88580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55897724     iterations=    11 aa     0.602626       -0.872386        -1.09965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83627064     iterations=     8 aa     0.392104         2.05861        0.225173    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89733401     iterations=    11 aa      2.34731        0.755767         1.13598    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29584886     iterations=     6 aa     0.713218       -0.243539E-02    0.194324E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31486965     iterations=    11 aa    -0.896178        -1.95084        0.338966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30454571     iterations=    11 aa     -1.80461       -0.493085       -0.194301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41317383     iterations=    15 aa    -0.309358        -1.89760       -0.153056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56978485     iterations=     9 aa      1.07647        -1.63851        -1.48619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89733401     iterations=     8 aa      2.04908       -0.850733        0.435574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48549188     iterations=     9 aa    -0.544093       -0.998626        -1.53466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74533802     iterations=    18 aa     -2.33369       -0.814359E-01    0.798449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81130073     iterations=     6 aa      1.30370         2.27940        -1.05545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41317383     iterations=     8 aa    -0.471230         1.16487        0.751374    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68139210     iterations=    13 aa     -1.85111        -1.09854         1.48524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75503938     iterations=    12 aa     0.623524        -1.14695         2.19723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49217768     iterations=     9 aa      1.49943        -1.21541         2.18797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62186159     iterations=    14 aa     -1.45014        0.858896         1.28691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74533802     iterations=    19 aa     -2.16824        -1.45236         1.26751    
guidesymopt> BEST orientation guidesym value     -21.31486965     for aa    -0.8961775500        -1.950835153        0.3389664858     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1779455     RMS=    0.6311098969E-02
guidesymcheck> mean and sd:         0.4464302433        0.3745696351 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7794480918        1.7794480918       -3.0511561181
guidesymcheck> mean and sd:         0.4322684740        0.3477020011 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66143 E=    -120.110435619439     steps=   95 RMS= 0.76496E-02 Markov E=    -120.177945477384     t=     3988.2
guidesymopt> initial guidesym value for identity orientation=    -20.55994389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58018572    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63750161     iterations=    12 aa      2.50360        0.750592        0.731222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51804999     iterations=    14 aa      1.01411         1.00027        -1.92809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75650200     iterations=     8 aa     -2.25708        0.774488        0.606674    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45865752     iterations=    17 aa     -1.12780        -1.63681       -0.757006    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83509924     iterations=    12 aa     -1.25236       -0.450970       -0.911484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71067226     iterations=    13 aa     -1.10386         1.92868       -0.383428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71067226     iterations=     6 aa    -0.351233        -1.12622        -2.11900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58018572     iterations=    23 aa     -1.30362        -2.82059        0.628890E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63750161     iterations=    12 aa      1.74572        -1.73075       -0.157956    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83509924     iterations=     7 aa    -0.676369         2.00750         1.33659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26975768     iterations=    11 aa      1.21167       -0.856039        -1.70831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72402636     iterations=     6 aa     -1.23643        0.533277        -2.29389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56575760     iterations=    11 aa     0.897887       -0.453069       -0.237861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47377132     iterations=     6 aa    -0.358355        -1.78921         2.04486    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87976346     iterations=     8 aa    -0.331436        0.934770       -0.860365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48211288     iterations=     9 aa    -0.276615        -1.81679       -0.498268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70886763     iterations=    14 aa    -0.380515         1.94533        -1.05055    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87976346     iterations=    11 aa      1.07174        -1.92546       -0.338747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73398299     iterations=    12 aa      2.29170        -1.38655        -1.21116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47377132     iterations=     7 aa    -0.784323         1.54855        -1.85647    
guidesymopt> BEST orientation guidesym value     -20.87976346     for aa      1.071741160        -1.925456945       -0.3387474427     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1104356     RMS=    0.7649590715E-02
guidesymcheck> mean and sd:         0.4719728767        0.3569469734 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.5705417973        1.5705417973       -3.6541147582
      44        1.8920166215        1.8920166215       -3.4301045805
guidesymcheck> suggest replacing atom       44 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66144 E=     -119.3264278745 steps=  119 RMS= 0.64802E-02                               t=     3988.3
guidesymcheck> suggest replacing atom        1 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66145 E=     -118.6733152780 steps=   52 RMS= 0.70908E-02                               t=     3988.3
guidesymcheck> mean and sd:         0.5317780147        0.4762840344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.5847498653        2.6999501570       -2.8378568456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66146 E=    -118.224198047295     steps=  129 RMS= 0.59569E-02 Markov E=    -120.110435619439     t=     3988.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66147 E=    -120.139194003508     steps=   87 RMS= 0.63857E-02 Markov E=    -120.110435619439     t=     3988.4
guidesymopt> initial guidesym value for identity orientation=    -20.28430874    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92177457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24174937     iterations=     8 aa    -0.516529         1.06668        -1.81346    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15841840     iterations=     7 aa    -0.781955        -1.92234         1.63115    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92177457     iterations=    17 aa      1.00196         1.03325         2.78328    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53584501     iterations=    12 aa     -1.39701        0.945242         1.20535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74770486     iterations=     7 aa      2.31543       -0.672273        -1.26030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74770486     iterations=    22 aa     0.417758        -1.17474         1.88566    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88459399     iterations=    15 aa     -1.06600       -0.791536         2.42427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74770486     iterations=    12 aa     -1.02385       -0.367642       -0.924725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88459399     iterations=     7 aa      1.53148        -1.52297       -0.750684E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09306733     iterations=    14 aa      1.73804         1.60253        0.622564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43025782     iterations=     7 aa     0.116280       -0.439073E-02    0.195809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16889336     iterations=    10 aa     -1.35914        0.918577        -1.13145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10573794     iterations=    11 aa     -1.71036         1.94432       -0.680346    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92177457     iterations=    17 aa     -2.32060        0.815447E-02    0.828362    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09164815     iterations=     9 aa      1.33305        -2.15060         1.33198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74770486     iterations=    13 aa      1.28755       -0.986746         2.81280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42641999     iterations=     9 aa     -2.01446       -0.932315       -0.870265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24174937     iterations=    11 aa     -1.00106        0.125432       -0.199324E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74770486     iterations=    13 aa      1.74407         1.19121       -0.308819    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09164815     iterations=    10 aa     -2.26217       -0.199415       -0.863653    
guidesymopt> BEST orientation guidesym value     -21.09164815     for aa      1.333046745        -2.150604537         1.331979080     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1391940     RMS=    0.6385732830E-02
guidesymcheck> mean and sd:         0.4652556992        0.4146470874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0152799494        2.0152799494       -3.7228671752
guidesymcheck> mean and sd:         0.4273381437        0.3415116699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5622243407        3.1631492704       -3.3764061682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66148 E=    -119.263685345612     steps=  108 RMS= 0.75048E-02 Markov E=    -120.139194003508     t=     3988.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66149 E=    -120.265826906772     steps=   95 RMS= 0.65081E-02 Markov E=    -120.139194003508     t=     3988.6
guidesymopt> initial guidesym value for identity orientation=    -20.29655272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44259587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31748399     iterations=    14 aa     -1.67523         1.38532         1.94475    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13689433     iterations=    11 aa     -1.79199         2.31125        -1.57033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45650560     iterations=    13 aa     -1.41364        -1.19039        0.969994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79446066     iterations=    16 aa      2.27258       -0.190451        -1.04197    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74327098     iterations=    12 aa     0.150494        0.769301        0.727310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18985654     iterations=     8 aa      2.01867        -1.28108       -0.698589    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13689433     iterations=    11 aa     -2.12566       -0.619619       -0.644902    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93934396     iterations=    12 aa      1.58602        -1.38890       -0.359003E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74327098     iterations=     8 aa     0.982301       -0.426005        -2.62199    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34312216     iterations=     9 aa     -1.80191        -2.42486        -1.02644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27233086     iterations=    13 aa     -2.96332        0.136849E-01    0.248072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58069279     iterations=     8 aa      1.07458        0.986534        -1.98529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37771303     iterations=     7 aa    -0.529907         1.31929        0.348331E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79446066     iterations=    13 aa     -1.26038         2.15018         1.39110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79446066     iterations=    13 aa    -0.148625E-01     2.22234        0.890255    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22760865     iterations=    10 aa     -1.42614       -0.483483       -0.323604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49405575     iterations=     9 aa     -1.26492         1.13357        0.917347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74327098     iterations=     7 aa     -1.32972        -1.96910       -0.170848E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49704032     iterations=    12 aa     -1.57493         1.79108         1.29108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49704032     iterations=    14 aa    -0.265552         2.11979        0.658920    
guidesymopt> BEST orientation guidesym value     -21.13689433     for aa     -1.791985795         2.311247842        -1.570325334     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2658269     RMS=    0.6508061499E-02
guidesymcheck> mean and sd:         0.4996828377        0.4814683994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.4521275086        2.4521275086       -3.6909910991
guidesymcheck> mean and sd:         0.4634709582        0.4467429675 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.8230919268        3.4732255080       -3.3883318982
      33        2.1116500994        4.5637776080       -3.6909910991
guidesymcheck> suggest replacing atom       33 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66150 E=     -118.6363133514 steps=   71 RMS= 0.54888E-02                               t=     3988.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66151 E=     -119.2461395250 steps=   69 RMS= 0.79849E-02                               t=     3988.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66152 E=    -118.385826860121     steps=   99 RMS= 0.77379E-02 Markov E=    -120.265826906772     t=     3988.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66153 E=    -120.265948765122     steps=   57 RMS= 0.73720E-02 Markov E=    -120.265826906772     t=     3988.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66154 E=    -120.266777145869     steps=  140 RMS= 0.61651E-02 Markov E=    -120.265948765122     t=     3988.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66155 E=    -118.789012988540     steps=  106 RMS= 0.63621E-02 Markov E=    -120.266777145869     t=     3989.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66156 E=    -119.590329564576     steps=  106 RMS= 0.78702E-02 Markov E=    -120.266777145869     t=     3989.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66157 E=    -120.197866312064     steps=   68 RMS= 0.77220E-02 Markov E=    -120.266777145869     t=     3989.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66158 E=    -120.266734527330     steps=   86 RMS= 0.72461E-02 Markov E=    -120.266777145869     t=     3989.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66159 E=    -120.266316409816     steps=   94 RMS= 0.78366E-02 Markov E=    -120.266734527330     t=     3989.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66160 E=    -118.438234586795     steps=  116 RMS= 0.54063E-02 Markov E=    -120.266316409816     t=     3989.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66161 E=    -119.945424381159     steps=  143 RMS= 0.52936E-02 Markov E=    -120.266316409816     t=     3989.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66162 E=    -118.207585556770     steps=   81 RMS= 0.72188E-02 Markov E=    -120.266316409816     t=     3989.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66163 E=    -119.770107923770     steps=  108 RMS= 0.65624E-02 Markov E=    -120.266316409816     t=     3989.4
guidesymopt> initial guidesym value for identity orientation=    -20.38209203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38165282    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38165282     iterations=    14 aa      1.03532        0.218541        -1.19352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62244319     iterations=    12 aa     -1.00830        -1.82594        -1.08337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64984387     iterations=    14 aa     0.865128        0.916512        0.360361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00931132     iterations=     6 aa     -1.15526       -0.637352         2.24565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78732924     iterations=     6 aa     0.979305E-01     2.23676        0.809121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60947048     iterations=    19 aa     0.277573         1.30449       -0.542736E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66538453     iterations=    14 aa     0.903439        0.828460         2.92374    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.38165282     iterations=     9 aa     0.572504        -2.29558         1.04035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78732924     iterations=    13 aa      1.39181         1.60413        0.396469E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00931132     iterations=    12 aa      2.13511       -0.476992        0.627415    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38165282     iterations=    10 aa     -1.53915        -1.50687       -0.101296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78732924     iterations=     4 aa     0.889607         1.95406        0.377939    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78732924     iterations=    11 aa    -0.868814         2.26090         1.21375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78732924     iterations=    12 aa    -0.543423         2.28844         1.09110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51538521     iterations=    13 aa     0.141771       -0.816135E-01    -1.19491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57778630     iterations=    12 aa      1.46464        0.653621        0.459983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57778630     iterations=    15 aa     -1.01134         1.55278        -1.69018    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38165282     iterations=    14 aa     -1.16094        0.960017         2.79240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62244319     iterations=     6 aa     0.688962         1.18072        -1.47604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57778630     iterations=    12 aa    -0.848944        -1.54320         1.44607    
guidesymopt> BEST orientation guidesym value     -21.38165282     for aa     0.5725038993        -2.295580089         1.040350697     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7701079     RMS=    0.6562363817E-02
guidesymcheck> mean and sd:         0.4193067825        0.4129226478 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7090076282        1.7090076282       -3.0917482696
      33        2.4292268394        2.4292268394       -3.6403932698
guidesymcheck> suggest replacing atom       33 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66164 E=     -119.2210786266 steps=  109 RMS= 0.78076E-02                               t=     3989.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66165 E=     -120.1174456831 steps=   81 RMS= 0.64350E-02                               t=     3989.6
guidesymcheck> mean and sd:         0.4048664994        0.3544714571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0165857287        4.4458125681       -3.5256734694
guidesymcheck> new minimum improves the energy from     -119.7701079     to     -120.1174457    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66166 E=    -119.643960388517     steps=  130 RMS= 0.70737E-02 Markov E=    -120.117445683086     t=     3989.6
guidesymopt> initial guidesym value for identity orientation=    -20.29088000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46391485    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93769560     iterations=     8 aa      2.31323       -0.197529       -0.971452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46391485     iterations=    11 aa     -1.23711         2.82156       -0.239647    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97507457     iterations=    14 aa     0.994781       -0.825409E-01     1.12589    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93769560     iterations=    26 aa     0.860853         1.99709        0.434620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93769560     iterations=    11 aa     -1.11268        0.450266E-01    -1.50505    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25468347     iterations=     8 aa      1.05262        0.195258        -1.22688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65338844     iterations=    20 aa      1.86179        0.553196E-01     2.06103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38021694     iterations=    16 aa     -1.50489        -1.10335        0.986496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93769560     iterations=     9 aa     0.418633         2.18373        0.677578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.10559248     iterations=    16 aa     0.716142E-01     1.19816        -1.61752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.97507457     iterations=    15 aa     -2.32060       -0.728121         1.03940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10559248     iterations=     9 aa      2.12028       -0.385682        0.653174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34429880     iterations=    13 aa      1.59374       -0.671076         2.19185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10559248     iterations=    13 aa     0.316637        -2.17753       -0.826437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21816825     iterations=     9 aa      1.36061       -0.113613E-01     2.37547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10559248     iterations=    14 aa      1.06424         2.89780         1.67524    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.93769560     iterations=    18 aa      1.50838       -0.893381         3.11530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30166225     iterations=     7 aa     0.243782        -1.53804        -2.16662    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25468347     iterations=    23 aa      1.13949       -0.782129E-01    -1.67645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97507457     iterations=     8 aa     0.672118       -0.660023       -0.152767    
guidesymopt> BEST orientation guidesym value     -21.25468347     for aa      1.052620143        0.1952577746        -1.226877814     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1174457     RMS=    0.7073677374E-02
guidesymcheck> mean and sd:         0.4469892678        0.4072224612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9667142564        1.9667142564       -3.5256734694
guidesymcheck> mean and sd:         0.3982943688        0.3168532939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.5048697739        1.6131627042       -3.4177296014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66167 E=    -119.589965633213     steps=   82 RMS= 0.72277E-02 Markov E=    -120.117445683086     t=     3989.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66168 E=    -119.317229205828     steps=  145 RMS= 0.61797E-02 Markov E=    -120.117445683086     t=     3989.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66169 E=    -119.932627444251     steps=   53 RMS= 0.65235E-02 Markov E=    -120.117445683086     t=     3989.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66170 E=    -118.654816123717     steps=  121 RMS= 0.77032E-02 Markov E=    -120.117445683086     t=     3989.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66171 E=    -119.459318286318     steps=  150 RMS= 0.76525E-02 Markov E=    -120.117445683086     t=     3990.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66172 E=    -120.016886193519     steps=  102 RMS= 0.63906E-02 Markov E=    -120.117445683086     t=     3990.1
guidesymopt> initial guidesym value for identity orientation=    -20.38141605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17865258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17865258     iterations=    14 aa     -1.16425       -0.466642         1.94284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17328383     iterations=     9 aa    -0.307509         2.86289       -0.971833    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81501108     iterations=    12 aa      1.85156        -2.09813        -1.53996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45029414     iterations=     8 aa      1.32933        0.906748        -2.26857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81501108     iterations=    14 aa     0.464171         2.16299        0.670217    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17865258     iterations=    14 aa      1.54766        -1.42370       -0.439802E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17865258     iterations=    17 aa      2.25122        0.368908        0.996800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38458613     iterations=     7 aa     -1.89298         1.05230        0.750051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82124249     iterations=    18 aa     -1.03538        0.643474         2.71660    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17865258     iterations=    18 aa     -1.05100        -2.28451        -1.38374    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05006913     iterations=     9 aa     -1.02464        -1.04746        -2.92472    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35259043     iterations=    11 aa     -2.11713       -0.655908       -0.663923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38458613     iterations=     4 aa      1.05207       -0.474727         1.27307    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61892340     iterations=    14 aa     0.152788       -0.106525E-01    0.758518E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17865258     iterations=     8 aa    -0.222316E-01    -2.28278        -1.00076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81501108     iterations=    14 aa      1.63087         1.37857       -0.889494E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68291847     iterations=     9 aa     -1.12469        -1.29782        -1.49632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53553321     iterations=    16 aa     -2.14821       -0.482522        -1.60158    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35259043     iterations=    15 aa      1.16881       -0.152779        -1.82116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50352397     iterations=    16 aa    -0.671448         1.27385        0.504438    
guidesymopt> BEST orientation guidesym value     -21.35259043     for aa      1.168808131       -0.1527794822        -1.821159042     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0168862     RMS=    0.6390629994E-02
guidesymcheck> mean and sd:         0.4186547106        0.3888993651 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6289202623        1.6289202623       -3.4544519388
guidesymcheck> mean and sd:         0.3770154413        0.3113719052 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66173 E=    -120.223563788494     steps=   88 RMS= 0.59330E-02 Markov E=    -120.016886193519     t=     3990.1
guidesymopt> initial guidesym value for identity orientation=    -20.45335240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31239117    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38742793     iterations=     8 aa     -1.72756        -1.04832        -1.16458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57556611     iterations=    19 aa      1.54386       -0.417939       -0.510738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57556611     iterations=    19 aa    -0.916304         1.62216        -1.68539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38295000     iterations=     9 aa     0.682047         2.83466       -0.281027E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75533723     iterations=    11 aa      1.98330       -0.140718         1.92558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53110232     iterations=     7 aa      2.24386       -0.985691        0.122476    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31239117     iterations=    11 aa     -2.14272       -0.583180       -0.686436    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.31239117     iterations=    23 aa     -1.19360        -1.77750        0.134952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.21700908     iterations=     6 aa     -1.17628       -0.472351         2.05311    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31239117     iterations=     8 aa    -0.577058        -2.10445        0.508666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29209983     iterations=    11 aa     0.288387         1.55394        -2.77239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65779240     iterations=     6 aa     0.701625       -0.711597E-01    -1.79620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70924394     iterations=     7 aa      2.27589        -1.07017        -1.26264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.21700908     iterations=    10 aa      2.28880        0.349630         1.03716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83570178     iterations=    11 aa     -2.36314       -0.132133        0.827281    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31239117     iterations=    13 aa      2.82385        -1.15946         1.59128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23860742     iterations=     9 aa     0.197277       -0.893430        -2.47595    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34080994     iterations=    12 aa      1.93964        -1.96430        0.392998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21700908     iterations=    11 aa      1.29197        -1.68141       -0.176230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42665989     iterations=     8 aa     0.400682        -1.90527       -0.152955    
guidesymopt> BEST orientation guidesym value     -21.31239117     for aa     -2.142715534       -0.5831800417       -0.6864363776     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2235638     RMS=    0.5932967402E-02
guidesymcheck> mean and sd:         0.4005607123        0.3192971423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4269308139        0.3638353771 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5947078357        2.1381354736       -3.5379694573
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66174 E=    -120.095273136592     steps=   56 RMS= 0.68693E-02 Markov E=    -120.223563788494     t=     3990.2
guidesymopt> initial guidesym value for identity orientation=    -20.72955590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92237106    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37855110     iterations=     8 aa      1.38765       -0.625113        0.203780E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52719227     iterations=     9 aa    -0.100690       -0.184345       -0.689457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61148626     iterations=     7 aa      2.23209       -0.220318         1.47556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76809942     iterations=    15 aa      1.24843        0.538699        0.744651E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03829439     iterations=     7 aa     0.168468E-01   -0.975042        -1.62055    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.45218792     iterations=    22 aa    -0.372724         1.12359         1.83507    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.45218792     iterations=    21 aa     0.869593        0.533643       -0.590752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41749483     iterations=    19 aa      2.67693       -0.300967       -0.256102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76564521     iterations=    10 aa     -2.94626       -0.735502        0.445307E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79278333     iterations=     7 aa     -2.05975         2.23553       -0.888990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84898935     iterations=    16 aa    -0.270399        -1.09486        0.553205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57449652     iterations=     7 aa     0.929373       -0.798583        -1.06402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03829439     iterations=    11 aa     0.808697       -0.332744        0.547609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.41523805     iterations=     8 aa     -1.18920       -0.470349         2.03399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76809942     iterations=    19 aa    -0.361285        -2.00832         1.41340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76809942     iterations=    10 aa     -1.61483         1.23568        -1.39691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99001425     iterations=     9 aa     -1.90585        0.343850         1.75324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67884081     iterations=    11 aa    -0.328187        -1.96108         1.96781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99001425     iterations=    11 aa    -0.286099         1.56902       -0.387438E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85233542     iterations=    12 aa    -0.117901E-01    -1.11989         1.51572    
guidesymopt> BEST orientation guidesym value     -21.45218792     for aa     0.8695925610        0.5336428717       -0.5907517155     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0952731     RMS=    0.6869262300E-02
guidesymcheck> mean and sd:         0.4213100398        0.3493292525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4773677895        1.4773677895       -3.3788357678
guidesymcheck> mean and sd:         0.4060257587        0.3163627139 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66175 E=    -118.167658439381     steps=  143 RMS= 0.61200E-02 Markov E=    -120.095273136592     t=     3990.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66176 E=    -119.332015405372     steps=   97 RMS= 0.74254E-02 Markov E=    -120.095273136592     t=     3990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66177 E=    -119.388042421502     steps=   99 RMS= 0.64227E-02 Markov E=    -120.095273136592     t=     3990.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66178 E=    -119.556947015520     steps=  142 RMS= 0.55392E-02 Markov E=    -120.095273136592     t=     3990.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66179 E=    -119.160043229808     steps=  121 RMS= 0.63580E-02 Markov E=    -120.095273136592     t=     3990.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66180 E=    -119.563118069489     steps=  114 RMS= 0.55041E-02 Markov E=    -120.095273136592     t=     3990.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66181 E=    -120.094706002642     steps=   62 RMS= 0.77229E-02 Markov E=    -120.095273136592     t=     3990.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66182 E=    -120.039715757186     steps=  105 RMS= 0.78950E-02 Markov E=    -120.094706002642     t=     3990.8
guidesymopt> initial guidesym value for identity orientation=    -20.61676350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49687951    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49687951     iterations=    12 aa      1.54761        -2.10079         1.33445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80477714     iterations=    11 aa     0.815322E-01    0.104560         1.35535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44583911     iterations=    10 aa     0.680289        -1.64742        -1.23458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.42755445     iterations=    15 aa     -1.07203        0.279020        0.964771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53575071     iterations=     9 aa    -0.635874         2.64941       -0.980176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87275089     iterations=    10 aa     -1.02751       -0.564277         1.69875    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44583911     iterations=    11 aa      1.51727       -0.586642       -0.180954E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11034950     iterations=     7 aa    -0.601333       -0.752277        0.418774    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.49687951     iterations=     8 aa      1.10938       -0.816447E-01    -1.70681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80477714     iterations=     8 aa     0.123872       -0.178504E-02   -0.488071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85627997     iterations=    11 aa     -1.33256        0.287700        -2.22015    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44583911     iterations=    11 aa      1.60175       -0.315378        0.250151    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87275089     iterations=     8 aa    -0.503638        -2.50588        -1.38548    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74344865     iterations=     8 aa      2.54044        -1.11939       -0.191658E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.11034950     iterations=     9 aa      1.79035         1.25602       -0.652280E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68093722     iterations=    15 aa    -0.598722        -1.24356       -0.351422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80567222     iterations=    12 aa     0.525580        -1.93835        -2.22327    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73737994     iterations=     8 aa     0.706263        -1.27076        -1.73869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.11034950     iterations=    11 aa    -0.532159       -0.812087        0.592300    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.49687951     iterations=    11 aa    -0.590763         1.07472         2.18546    
guidesymopt> BEST orientation guidesym value     -21.49687951     for aa      1.547609701        -2.100793540         1.334452796     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0397158     RMS=    0.7895045676E-02
guidesymcheck> mean and sd:         0.3894554952        0.2699890289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4059659515        0.3313202107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.7584676722        2.1443445067       -3.2032548704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66183 E=    -120.049285878276     steps=   63 RMS= 0.57753E-02 Markov E=    -120.039715757186     t=     3990.8
guidesymopt> initial guidesym value for identity orientation=    -20.66183866    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47749422    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78909527     iterations=     9 aa     -1.58281        0.858451        -1.02671    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60400125     iterations=     8 aa    -0.318108       -0.243344       -0.767566    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.47749422     iterations=    13 aa      1.18297       -0.436646        -2.18665    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88252811     iterations=    18 aa     -1.43701         1.91719         1.28275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88252811     iterations=    10 aa     0.603219        -1.09143         1.78887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71849505     iterations=    11 aa      2.29984         1.49583        0.984901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81456036     iterations=     8 aa    -0.348885        0.892852E-01    0.218442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78909527     iterations=    12 aa    -0.228684E-01    -2.32235        -2.55682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.43915399     iterations=    16 aa     -1.12559        0.227053         1.09949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47681539     iterations=     6 aa     0.597755       -0.483786        -1.11232    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.47749422     iterations=    15 aa      1.87456        -1.92651         1.44842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53566209     iterations=    10 aa     -2.40983         1.27739        0.424301    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.47749422     iterations=    12 aa     0.879870        -2.26031         1.15616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03548294     iterations=    18 aa     0.337099E-01    -1.11978         1.69195    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.47749422     iterations=    20 aa     0.583274        0.803678        0.143942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79425328     iterations=    13 aa     -1.43610       -0.437872        -2.82429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81456036     iterations=     8 aa    -0.367638       -0.323816E-02    0.731396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03548294     iterations=    10 aa    -0.354806       -0.959204         1.00004    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.47749422     iterations=    13 aa      1.16754       -0.249980        -1.94108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78909527     iterations=     8 aa     -1.27004        -1.22073        0.838899    
guidesymopt> BEST orientation guidesym value     -21.47749422     for aa      1.874561676        -1.926509293         1.448423449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0492859     RMS=    0.5775346722E-02
guidesymcheck> mean and sd:         0.3860192004        0.2599213927 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4064888937        0.3311797038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6898262308        2.1431054879       -3.2278890288
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66184 E=    -120.544251019689     steps=   87 RMS= 0.68489E-02 Markov E=    -120.049285878276     t=     3990.9
guidesymopt> initial guidesym value for identity orientation=    -20.28771327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38635218    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46838622     iterations=    11 aa     0.117991       -0.111508        -2.35842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25195234     iterations=     9 aa    -0.182109        0.410055        -1.50739    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38635218     iterations=    12 aa     0.204474E-01     1.06314         1.27923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58381189     iterations=     8 aa     0.901153        -1.97476       -0.807572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58620215     iterations=     7 aa     -1.20344        -1.24009        0.856795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30011432     iterations=     9 aa     0.401054       -0.724690        -1.90271    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38635218     iterations=    10 aa     0.712343        0.680769       -0.161443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30011432     iterations=     9 aa     -1.72044        -1.96662        0.760084    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44118121     iterations=    19 aa     -2.22062       -0.465500         2.20655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74136297     iterations=    12 aa     -1.68171         1.75114       -0.193759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31543273     iterations=    11 aa    -0.449002         2.60605       -0.246977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34466082     iterations=     9 aa    -0.270843         2.16346       -0.245428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18408507     iterations=     8 aa     0.449513         1.15018       -0.396719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11778504     iterations=     8 aa     -1.21644        -1.61963        -1.93318    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38635218     iterations=    13 aa    -0.173042        -2.24601        0.724261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23938728     iterations=    13 aa     -1.80663        0.488440        0.639998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39235124     iterations=    26 aa      1.15587        0.273589        0.585109    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.38635218     iterations=    11 aa      2.06585        -1.83566         1.48140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58381189     iterations=    16 aa      1.65959         1.86056         1.43984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91731741     iterations=    11 aa    -0.373939         2.33886       -0.697464    
guidesymopt> BEST orientation guidesym value     -21.38635218     for aa     -1.981206461       -0.9447390561       -0.4643866519     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5442510     RMS=    0.6848932304E-02
guidesymcheck> mean and sd:         0.3706382744        0.2995010687 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.3197762502        1.3197762502       -2.7730733617
guidesymcheck> mean and sd:         0.4015803787        0.3682687674 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6956073576        1.7639269497       -3.0612998552
      30        1.7372790341        2.0358966799       -3.4729505173
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66185 E=     -118.7186294445 steps=   71 RMS= 0.70476E-02                               t=     3991.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66186 E=     -119.4688983717 steps=   48 RMS= 0.65210E-02                               t=     3991.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66187 E=    -119.805161551178     steps=   76 RMS= 0.75588E-02 Markov E=    -120.544251019689     t=     3991.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66188 E=    -120.543423197754     steps=   66 RMS= 0.62092E-02 Markov E=    -120.544251019689     t=     3991.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66189 E=    -120.459472200219     steps=   56 RMS= 0.54085E-02 Markov E=    -120.543423197754     t=     3991.1
guidesymopt> initial guidesym value for identity orientation=    -20.32302307    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42812963    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42812963     iterations=     9 aa      1.06218        0.133324        -1.32283    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46788362     iterations=     9 aa     0.543272E-01    0.106611         1.27341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42352395     iterations=    11 aa     -1.59697         1.31254       -0.693293    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26550283     iterations=    10 aa     -1.73352         1.98364        0.106537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24648757     iterations=     7 aa      1.48938        0.377738         2.42022    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42812963     iterations=    11 aa      1.05097        0.162881        -1.27080    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42812963     iterations=     9 aa     -2.34810        0.157902        -1.00302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10493277     iterations=    13 aa      2.25075        0.199520E-01    0.936750    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17071529     iterations=     9 aa      1.17579         2.83151        0.642709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93121579     iterations=    19 aa     0.155751         2.83294        0.820030    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55157585     iterations=    14 aa     -1.18011       -0.198615        -1.57675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.10493277     iterations=    10 aa      2.07762       -0.591208        0.620073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55515232     iterations=     7 aa     -1.12273       -0.200356         1.15860    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00515692     iterations=     9 aa     -1.80570       -0.991266         2.14125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10493277     iterations=     9 aa    -0.345019         1.02035       -0.806148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42352395     iterations=    25 aa     -1.66590         1.19692       -0.613337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24648757     iterations=     6 aa     -1.34910       -0.795943        -2.48146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52113944     iterations=    12 aa    -0.885089         1.93526        -1.89023    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52113944     iterations=    15 aa      1.13035        -1.32403        -1.68027    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17071529     iterations=     8 aa    -0.461395        -2.95543       -0.612526    
guidesymopt> BEST orientation guidesym value     -21.42812963     for aa      1.062182988        0.1333237163        -1.322827800     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4594722     RMS=    0.5408495949E-02
guidesymcheck> mean and sd:         0.3880963226        0.3802852364 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.6322190630        1.6322190630       -2.9507091835
      30        1.7626111540        1.7626111540       -3.4979731917
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66190 E=     -119.0677288492 steps=   74 RMS= 0.76324E-02                               t=     3991.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66191 E=     -120.0911668429 steps=   58 RMS= 0.65024E-02                               t=     3991.2
guidesymcheck> mean and sd:         0.3593301617        0.2984426856 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.2863784041        1.3415737867       -2.5527778490
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66192 E=    -119.796203906252     steps=   71 RMS= 0.72451E-02 Markov E=    -120.459472200219     t=     3991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66193 E=    -118.559680297188     steps=   83 RMS= 0.79711E-02 Markov E=    -120.459472200219     t=     3991.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66194 E=    -120.110234269601     steps=  132 RMS= 0.79114E-02 Markov E=    -120.459472200219     t=     3991.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66195 E=    -120.154292972055     steps=  139 RMS= 0.66461E-02 Markov E=    -120.459472200219     t=     3991.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66196 E=    -120.238603420608     steps=  102 RMS= 0.74453E-02 Markov E=    -120.459472200219     t=     3991.5
guidesymopt> initial guidesym value for identity orientation=    -20.31184867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35949484    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41833077     iterations=     9 aa     -2.01662         2.40581       -0.138208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68154957     iterations=    13 aa      2.08916       -0.291641        0.415128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11688717     iterations=    16 aa      2.02235         1.70005         1.50845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11688717     iterations=     8 aa      2.09340         1.52031         1.46298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81194350     iterations=    13 aa      2.96499         1.26382        -1.36100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36896696     iterations=     9 aa    -0.956723E-01     1.94258         2.09839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68154957     iterations=    19 aa     0.946726        -1.96123       -0.760814    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35949484     iterations=    10 aa      1.00388        0.262930        -1.12720    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32197645     iterations=    14 aa     0.204200        -1.21600        -1.65503    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36896696     iterations=    15 aa    -0.941828        -1.54169         1.15995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68154957     iterations=    12 aa    -0.412278        -1.81018         3.06682    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11688717     iterations=    13 aa    -0.963245        0.444037        0.616299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81194350     iterations=     7 aa     0.353137       -0.825271       -0.809080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52159630     iterations=     7 aa     -1.19738         1.20445        0.925422    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34520851     iterations=    15 aa      2.04789        0.320468        -1.56530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55266660     iterations=    15 aa     0.517559        -1.02156         1.46804    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41833077     iterations=     9 aa     0.584749E-01    0.661547E-01    0.283304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52159630     iterations=    19 aa     0.650624        -1.39591        0.414602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68154957     iterations=    11 aa    -0.533037        0.983253        -1.06690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58480334     iterations=    12 aa      1.33903         1.64392       -0.227883    
guidesymopt> BEST orientation guidesym value     -21.35949484     for aa     -1.904306284        -1.086286781       -0.4038944428     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2386034     RMS=    0.7445316080E-02
guidesymcheck> mean and sd:         0.3860394844        0.3177279957 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5195132677        1.5195132677       -2.4860632847
guidesymcheck> mean and sd:         0.3840198435        0.3368699920 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.5354396560        1.8924692023       -3.6779162355
      37        1.6778797783        1.7177470170       -2.9685158366
guidesymcheck> suggest replacing atom       37 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66197 E=     -119.5091079891 steps=   36 RMS= 0.71836E-02                               t=     3991.6
guidesymcheck> suggest replacing atom       24 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66198 E=     -119.2006553359 steps=   92 RMS= 0.71738E-02                               t=     3991.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66199 E=    -119.309413719762     steps=   89 RMS= 0.55800E-02 Markov E=    -120.238603420608     t=     3991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66200 E=    -119.669312408844     steps=   76 RMS= 0.53731E-02 Markov E=    -120.238603420608     t=     3991.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66201 E=    -120.210996578301     steps=   56 RMS= 0.68652E-02 Markov E=    -120.238603420608     t=     3991.8
guidesymopt> initial guidesym value for identity orientation=    -20.26637923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14402387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09434197     iterations=    15 aa    -0.789002E-01     2.09879        -1.10570    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40356764     iterations=     9 aa    -0.623805       -0.837704       -0.204098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71625993     iterations=    10 aa     -2.47656       -0.417561        0.886705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19372953     iterations=    10 aa     -1.22359        -1.47991         1.02099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71445748     iterations=     7 aa      2.29878       -0.532743        -1.03037    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36772226     iterations=    12 aa     0.594324         2.05992       -0.816838    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09434197     iterations=    10 aa    -0.756429         1.83323       -0.665656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73977263     iterations=    10 aa     0.636595        0.933046         3.10398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71445748     iterations=    11 aa     -1.15604         2.30176         1.34824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13532891     iterations=    12 aa      2.17133       -0.356175        0.729689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71625993     iterations=    11 aa    -0.744554         2.24632       -0.477182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11496932     iterations=    12 aa     0.182609         2.34545         1.95832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58614558     iterations=    10 aa    -0.580850        -1.64519         2.90746    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71445748     iterations=    17 aa     -1.11243        0.488756        -2.03295    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.14402387     iterations=    14 aa      1.16303       -0.609329        -2.40519    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.14402387     iterations=    11 aa     -1.21871        0.923106         2.86931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35887717     iterations=     7 aa     0.472845E-01    -1.54613       -0.221730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73977263     iterations=    13 aa     0.601184       -0.355046        0.290040    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14402387     iterations=    22 aa     0.662183        0.719313       -0.620128E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98919949     iterations=     7 aa    -0.258552        0.396687        0.847516    
guidesymopt> BEST orientation guidesym value     -21.14402387     for aa     -1.218705424        0.9231061451         2.869308809     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2109966     RMS=    0.6865176265E-02
guidesymcheck> mean and sd:         0.4267097121        0.3949590140 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6339669425        1.6339669425       -3.0279471978
      30        1.7904461428        1.7904461428       -3.3724893439
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66202 E=     -119.1757311102 steps=   45 RMS= 0.54871E-02                               t=     3991.8
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66203 E=     -118.8259941790 steps=   48 RMS= 0.76982E-02                               t=     3991.8
guidesymcheck> mean and sd:         0.3908290513        0.2903505516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.3361086887        1.3719101759       -2.3822127097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66204 E=    -119.237342891058     steps=  101 RMS= 0.79078E-02 Markov E=    -120.210996578301     t=     3991.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66205 E=    -120.207297464915     steps=  115 RMS= 0.66224E-02 Markov E=    -120.210996578301     t=     3992.0
guidesymopt> initial guidesym value for identity orientation=    -20.28689796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37415766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10874860     iterations=     5 aa      1.49918        0.455314        0.320464    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.73787497     iterations=    12 aa     0.420006        -1.16998         2.16750    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07439315     iterations=     9 aa     -1.92717        0.201603        0.797161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70724869     iterations=    12 aa     0.773986        0.295172         1.96476    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08602206     iterations=    17 aa     0.756519        -2.00434       -0.500103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26637046     iterations=     9 aa     -1.82837        0.733178E-01    -2.15606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20624437     iterations=     8 aa      1.09377        -1.03505        -1.56040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70724869     iterations=    16 aa     -2.53632        0.133497E-01    0.563172    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16072251     iterations=     8 aa     0.137020         1.02141         1.05275    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16072251     iterations=     9 aa     0.958298E-01     1.03413         1.12705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73787497     iterations=    15 aa    -0.839320       -0.519224       -0.288585    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37415766     iterations=    19 aa     0.510273E-01    0.804059E-01    0.610227    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26637046     iterations=    13 aa     -1.93886        0.444427        -2.39321    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16072251     iterations=     8 aa     -1.95988       -0.995444       -0.447606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08602206     iterations=    15 aa     0.489024         1.19729        -2.07911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98847850     iterations=    11 aa    -0.683443       -0.350112E-01     2.88491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70833871     iterations=     9 aa     0.848737       -0.198785         1.04745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73787497     iterations=    19 aa      2.21309        0.305172       -0.649668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41113169     iterations=    19 aa      1.68186         1.30034       -0.449532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70724869     iterations=    12 aa     -2.10789         1.25084        0.115658    
guidesymopt> BEST orientation guidesym value     -21.16072251     for aa     0.1370200380         1.021408290         1.052748889     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2072975     RMS=    0.6622410663E-02
guidesymcheck> mean and sd:         0.4328495263        0.3995684412 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.6573514067        1.6573514067       -3.0315008241
      30        1.8269362186        1.8269362186       -3.3896479400
guidesymcheck> suggest replacing atom       30 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66206 E=     -119.1756609656 steps=   36 RMS= 0.78029E-02                               t=     3992.0
guidesymcheck> suggest replacing atom        3 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66207 E=     -118.9426922155 steps=  103 RMS= 0.73961E-02                               t=     3992.1
guidesymcheck> mean and sd:         0.3965539962        0.2954820261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.3480452400        1.3692654315       -2.3943956067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66208 E=    -119.350968550099     steps=  134 RMS= 0.61028E-02 Markov E=    -120.207297464915     t=     3992.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66209 E=    -120.239333895814     steps=   73 RMS= 0.72875E-02 Markov E=    -120.207297464915     t=     3992.2
guidesymopt> initial guidesym value for identity orientation=    -20.33957111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19849366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82664073     iterations=    17 aa      2.29313       -0.192318       -0.859061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26842041     iterations=    18 aa     0.264514       -0.408502E-01     3.08368    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82664073     iterations=     7 aa      1.49805         1.56276        0.132100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36766602     iterations=    13 aa     -1.38643         1.85993         1.08884    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19849366     iterations=    11 aa     0.471153        0.854663        0.385855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20031362     iterations=    10 aa     -1.87098       -0.930454E-01    0.229589    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19849366     iterations=     8 aa      1.14777       -0.668634        -2.47938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30189628     iterations=    10 aa      1.09980        0.803959        0.795748    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29468415     iterations=     8 aa     0.985628        0.556016         1.14931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72888965     iterations=     9 aa     0.939097        0.715550E-01     1.60599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72888965     iterations=    18 aa     0.185057         2.46388       -0.833486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14526406     iterations=    14 aa     0.554915         1.19104        -2.15631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68914692     iterations=    11 aa     -1.37447         2.03497       -0.297261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72888965     iterations=    10 aa     0.926503        0.154657E-01     1.49641    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19849366     iterations=    20 aa    -0.839676         1.03703         2.49491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68914692     iterations=    14 aa     0.348379E-01   -0.805320        -1.68537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39069718     iterations=     7 aa    -0.299383        -1.54208       -0.580473    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19849366     iterations=    12 aa    -0.646611         1.07311         2.26251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38288447     iterations=    10 aa    -0.926187        -1.00702        -2.06457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14526406     iterations=     8 aa     -1.12151        0.840651E-01     1.29595    
guidesymopt> BEST orientation guidesym value     -21.19849366     for aa     0.4711533722        0.8546632005        0.3858551416     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2393339     RMS=    0.7287518171E-02
guidesymcheck> mean and sd:         0.4314022843        0.3993228023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.7537503230        1.7537503230       -3.4105674016
guidesymcheck> mean and sd:         0.3992516256        0.3148135422 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4526037269        1.4749045493       -2.4899396752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66210 E=    -118.449129095821     steps=   90 RMS= 0.69269E-02 Markov E=    -120.239333895814     t=     3992.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66211 E=    -120.169951170817     steps=   89 RMS= 0.74335E-02 Markov E=    -120.239333895814     t=     3992.3
guidesymopt> initial guidesym value for identity orientation=    -20.45548124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43013016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81038855     iterations=    29 aa    -0.946209       -0.276683       -0.855823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81038855     iterations=    12 aa    -0.440285       -0.866090        0.647931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75517250     iterations=    13 aa     0.293850        -2.25761        -1.08170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47489593     iterations=    13 aa     0.705864E-01    0.965003E-02   -0.780870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81038855     iterations=    15 aa     -1.08470        0.290588        -1.84340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75517250     iterations=    10 aa    -0.267249        -2.39013        -1.31348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48847858     iterations=    12 aa      1.61382         2.32267       -0.172524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35752609     iterations=    12 aa      1.80000        0.869754        -1.14886    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48847858     iterations=    15 aa     0.675377         2.72816       -0.431295E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81038855     iterations=    20 aa     -1.46621         2.22454         1.35616    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.43013016     iterations=    16 aa     -2.31243       -0.216571       -0.830431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29789118     iterations=    10 aa    -0.301591        -1.53638        0.307988E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48847858     iterations=     9 aa    -0.217130       -0.265008       -0.897328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81038855     iterations=    17 aa     -1.06115        0.723445        -2.42647    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43013016     iterations=    13 aa     0.946551        0.315321       -0.987282    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05257535     iterations=    14 aa    -0.258281         1.06585       -0.997379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81038855     iterations=    17 aa      2.13752        -1.56097        -1.34130    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50543890     iterations=     8 aa      1.98971       -0.500977E-01     2.05618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47706968     iterations=     7 aa     -1.67975        0.414143E-01   -0.368912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34485727     iterations=    13 aa     -1.57422        0.217056         1.34204    
guidesymopt> BEST orientation guidesym value     -21.43013016     for aa     -2.312429557       -0.2165710309       -0.8304310522     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1699512     RMS=    0.7433522039E-02
guidesymcheck> mean and sd:         0.3717887316        0.2588744338 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.1569094391        1.1569094391       -3.7772623730
guidesymcheck> mean and sd:         0.3935931924        0.3172770358 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.3609400001        1.5603689119       -3.6937893649
      30        1.5714263844        2.0183996879       -3.3795149153
guidesymcheck> suggest replacing atom       30 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66212 E=     -119.2939583565 steps=   75 RMS= 0.62944E-02                               t=     3992.4
guidesymcheck> suggest replacing atom       24 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66213 E=     -119.8298328453 steps=   98 RMS= 0.78103E-02                               t=     3992.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66214 E=    -120.482656366483     steps=  127 RMS= 0.57533E-02 Markov E=    -120.169951170817     t=     3992.6
guidesymopt> initial guidesym value for identity orientation=    -20.16959214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34445790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33763078     iterations=    12 aa    -0.145753       -0.182244        -1.03338    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44427366     iterations=    13 aa      1.21527        0.381436         1.18289    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44427366     iterations=     7 aa     0.952812       -0.733177       -0.495547    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67498096     iterations=    12 aa      1.93314        0.593665        -1.99794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18982215     iterations=     9 aa      2.13225       -0.798842E-01    -1.71837    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21801096     iterations=    11 aa     0.656541        0.726006       -0.838944E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64590786     iterations=    15 aa     -1.57471         2.01640         1.73517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68415699     iterations=    12 aa     -2.15194        0.760896        0.452827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68415699     iterations=    14 aa     0.676551       -0.592613        0.824314E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78829934     iterations=    10 aa      1.87011        -1.13170        0.224417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34003475     iterations=    10 aa      1.33722         1.28781         2.35629    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64590786     iterations=    18 aa     0.925711         1.75218        0.495254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52066638     iterations=    16 aa     0.242101         2.09522        0.533845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34445790     iterations=    17 aa     0.412628        -2.67236        -1.16262    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64590786     iterations=    26 aa     0.842011         1.80417        0.559014    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.21801096     iterations=    12 aa     -2.04651       -0.852725       -0.551853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68415699     iterations=     9 aa     -2.38536       -0.790759         1.07153    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18982215     iterations=     7 aa    -0.249795        -1.38899        0.287824    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21801096     iterations=    17 aa     0.676714        0.707935       -0.134718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67498096     iterations=    16 aa     -2.04136        0.184016         2.03864    
guidesymopt> BEST orientation guidesym value     -21.21801096     for aa     0.6565412848        0.7260059679       -0.8389442158E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4826564     RMS=    0.5753329027E-02
guidesymcheck> mean and sd:         0.3988152319        0.3725706693 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.5440134009        1.5440134009       -3.7862579283
      56        1.8553507690        1.8553507690       -2.8309780313
guidesymcheck> suggest replacing atom       56 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66215 E=     -120.2297908965 steps=   46 RMS= 0.74585E-02                               t=     3992.6
guidesymcheck> suggest replacing atom        8 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66216 E=     -118.9981672027 steps=   74 RMS= 0.67092E-02                               t=     3992.7
guidesymcheck> mean and sd:         0.3827065016        0.3148596927 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4307455694        3.2860963383       -3.0824800027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66217 E=    -119.980434342298     steps=  118 RMS= 0.74000E-02 Markov E=    -120.482656366483     t=     3992.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66218 E=    -120.308773290233     steps=   76 RMS= 0.79091E-02 Markov E=    -120.482656366483     t=     3992.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66219 E=    -120.482852884057     steps=   93 RMS= 0.77750E-02 Markov E=    -120.482656366483     t=     3992.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66220 E=    -120.353482114156     steps=  124 RMS= 0.79471E-02 Markov E=    -120.482852884057     t=     3992.9
guidesymopt> initial guidesym value for identity orientation=    -20.37174601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.48897127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.00043658     iterations=    12 aa    -0.491375        -2.38860        -1.11461    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65027119     iterations=    14 aa     0.248565        0.754376       -0.421493E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46993663     iterations=    17 aa     -3.01805       -0.510708        0.818048E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65027119     iterations=    10 aa    -0.814425        -2.20234       -0.572476E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.48897127     iterations=    10 aa     -2.09579       -0.763172       -0.581303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39895114     iterations=    10 aa      2.25332        0.313779        0.281858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51665349     iterations=    12 aa    -0.539231E-01     1.61264        -1.82702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37303067     iterations=     7 aa      1.25598         1.11095        0.825148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28607671     iterations=     7 aa     -1.36681         1.45741        -2.20800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00043658     iterations=    16 aa     -1.01367       -0.924575         2.59763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82152383     iterations=    16 aa     -1.78905        -2.23841         1.34745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82152383     iterations=     8 aa     -2.19807        0.672861        0.427587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00043658     iterations=    26 aa      2.32282        0.505297         1.00006    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.48897127     iterations=    16 aa      1.56509        -2.08808         1.34452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83758092     iterations=    10 aa     0.914191         1.87942        0.719336E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28607671     iterations=     6 aa      1.75349        0.919447E-01   -0.879599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82152383     iterations=    22 aa    -0.320877         2.36059       -0.749142    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.48897127     iterations=    20 aa     0.630931        0.739277       -0.171169E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.48897127     iterations=    11 aa     0.367490        0.917139        0.596319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82152383     iterations=    12 aa     -2.33927        0.198064        0.640881    
guidesymopt> BEST orientation guidesym value     -21.48897127     for aa     -2.095791786       -0.7631724692       -0.5813030275     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3534821     RMS=    0.7947052844E-02
guidesymcheck> mean and sd:         0.3700456521        0.3702263766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.0108826261        2.0108826261       -2.5339739888
guidesymcheck> mean and sd:         0.3720474050        0.3954112339 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.6810266087        1.8387090913       -3.8449483492
      37        1.8465840626        1.8558952423       -3.1735908442
guidesymcheck> suggest replacing atom       37 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66221 E=     -119.3338054111 steps=   66 RMS= 0.48479E-02                               t=     3993.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66222 E=     -119.5791544625 steps=   54 RMS= 0.63149E-02                               t=     3993.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66223 E=    -119.211500562119     steps=   83 RMS= 0.59583E-02 Markov E=    -120.353482114156     t=     3993.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66224 E=    -119.479782775557     steps=   83 RMS= 0.61304E-02 Markov E=    -120.353482114156     t=     3993.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66225 E=    -120.294856274262     steps=   66 RMS= 0.63989E-02 Markov E=    -120.353482114156     t=     3993.1
guidesymopt> initial guidesym value for identity orientation=    -20.45120744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73882903    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80920237     iterations=    11 aa      2.13412        0.644351       -0.899907    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.73882903     iterations=    17 aa      1.62834        -2.02489         1.38577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68075529     iterations=    10 aa    -0.617495       -0.871506        0.284212    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68075529     iterations=    14 aa    -0.663342E-01    -1.15048         1.28518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62089998     iterations=     6 aa     0.109973       -0.123727        -2.53339    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52034624     iterations=     8 aa     -1.44290         2.25177         1.19473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41775876     iterations=    10 aa      1.95906       -0.175422         1.39496    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.73882903     iterations=     7 aa     0.396027        -2.28214        0.955369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23684323     iterations=     5 aa      1.94882        -2.21353       -0.449634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41307150     iterations=    14 aa      1.48582        0.338265         1.57258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45867058     iterations=    10 aa      1.08085        -2.37292       -0.345719    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39215030     iterations=    10 aa     -1.50678       -0.101629E-01     2.14023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78953895     iterations=    10 aa     -1.57207        0.807689         1.49236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82923368     iterations=    13 aa     0.533433        0.689982       -0.797788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80920237     iterations=    10 aa    -0.283154         2.16654        0.755102    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41307150     iterations=    10 aa     0.442759        -1.31550       -0.878673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78953895     iterations=     8 aa     -1.79845       -0.834933        -1.84739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53060494     iterations=     8 aa     0.989341        -1.07790        -1.58127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25285293     iterations=     7 aa    -0.492524       -0.239420        0.474902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21337984     iterations=     8 aa    -0.608348        -1.14839        -1.35293    
guidesymopt> BEST orientation guidesym value     -21.73882903     for aa     0.3960266867        -2.282139176        0.9553694745     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2948563     RMS=    0.6398866600E-02
guidesymcheck> mean and sd:         0.3516230897        0.3714191556 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.5239227751        1.5239227751       -3.3102886205
      56        1.5917784976        1.5917784976       -2.5077984666
       1        1.6171348745        1.6171348745       -3.7260724322
guidesymcheck> suggest replacing atom        1 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66226 E=     -119.2103302921 steps=   55 RMS= 0.78362E-02                               t=     3993.2
guidesymcheck> suggest replacing atom       22 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66227 E=     -119.4714197366 steps=   79 RMS= 0.76486E-02                               t=     3993.2
guidesymcheck> mean and sd:         0.3622514257        0.4090483736 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.7469698365        1.8598818255       -3.5850968104
      37        1.9049651302        1.9442525045       -3.3806087982
guidesymcheck> suggest replacing atom       37 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66228 E=     -119.1390081809 steps=   40 RMS= 0.64021E-02                               t=     3993.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66229 E=     -119.9023138570 steps=   73 RMS= 0.56100E-02                               t=     3993.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66230 E=    -119.026252955177     steps=   65 RMS= 0.71871E-02 Markov E=    -120.294856274262     t=     3993.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66231 E=    -120.293991975472     steps=   59 RMS= 0.67855E-02 Markov E=    -120.294856274262     t=     3993.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66232 E=    -119.413053616025     steps=  167 RMS= 0.79850E-02 Markov E=    -120.293991975472     t=     3993.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66233 E=    -120.103766324790     steps=   99 RMS= 0.63254E-02 Markov E=    -120.293991975472     t=     3993.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66234 E=    -120.294689803125     steps=   63 RMS= 0.55665E-02 Markov E=    -120.293991975472     t=     3993.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66235 E=    -119.483491150506     steps=   98 RMS= 0.71370E-02 Markov E=    -120.294689803125     t=     3993.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66236 E=    -120.293997986124     steps=   54 RMS= 0.71267E-02 Markov E=    -120.294689803125     t=     3993.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66237 E=    -118.729591278149     steps=  100 RMS= 0.77698E-02 Markov E=    -120.293997986124     t=     3993.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66238 E=    -120.316701011364     steps=  140 RMS= 0.79951E-02 Markov E=    -120.293997986124     t=     3993.8
guidesymopt> initial guidesym value for identity orientation=    -20.40494629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59649083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33601318     iterations=    18 aa      1.16740       -0.745125       -0.642504    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48911278     iterations=     8 aa    -0.463599        0.698758         2.76895    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70820969     iterations=     8 aa     -1.39624        0.466368        -2.42665    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78665078     iterations=     9 aa     -1.83523         1.24399        0.410510E-02
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87352118     iterations=     9 aa     0.325100         1.19548        -2.09290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70820969     iterations=     8 aa     0.208416        -1.13782         1.21869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78665078     iterations=    17 aa     -2.28825       -0.765153        0.957979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62999047     iterations=    16 aa      2.27312       -0.129352E-01    -2.33823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44182350     iterations=    18 aa     -1.63900       -0.369965        0.252339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70820969     iterations=    15 aa     0.690533         1.95223        0.196142    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.17434060     iterations=     9 aa     0.964552        0.330683       -0.927026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87352118     iterations=    12 aa    -0.523980        -2.38552        -1.19240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29005145     iterations=     8 aa     0.118155         1.93605        -1.31279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28897976     iterations=     8 aa    -0.389374        0.202433         1.89105    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87352118     iterations=     8 aa     0.726147         1.19970        -2.55818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87352118     iterations=     8 aa    -0.937199        0.374603        0.533915    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59649083     iterations=     9 aa     0.122469       -0.894937E-01    -1.71696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70820969     iterations=    11 aa     0.438891        -1.12941         1.55078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68115640     iterations=     8 aa     0.454953        -1.24755         1.88803    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87352118     iterations=    15 aa     0.318370E-01    -2.32898       -0.980208    
guidesymopt> BEST orientation guidesym value     -21.17434060     for aa     0.9645519978        0.3306829690       -0.9270257878     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3167010     RMS=    0.7995100845E-02
guidesymcheck> mean and sd:         0.4331042668        0.4401992591 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.9076905058        1.9076905058       -3.5734363092
      22        1.9232031083        1.9232031083       -3.3169636558
      44        2.1524876682        2.1524876682       -3.1946621623
guidesymcheck> suggest replacing atom       44 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66239 E=     -119.9749081665 steps=  114 RMS= 0.54111E-02                               t=     3993.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66240 E=     -119.8762978951 steps=   89 RMS= 0.66087E-02                               t=     3993.9
guidesymcheck> mean and sd:         0.4156011870        0.3590912231 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7335493745        1.8608608984       -3.4921745880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66241 E=    -119.851474980548     steps=  108 RMS= 0.57503E-02 Markov E=    -120.316701011364     t=     3994.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66242 E=    -119.798474103388     steps=  133 RMS= 0.75863E-02 Markov E=    -120.316701011364     t=     3994.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66243 E=    -120.794672489985     steps=  155 RMS= 0.78147E-02 Markov E=    -120.316701011364     t=     3994.1
guidesymopt> initial guidesym value for identity orientation=    -19.86577748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56783829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03827462     iterations=    17 aa     0.340799         1.19834       -0.812774    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38353143     iterations=     9 aa      1.24061        -1.01760         2.86493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94093981     iterations=     8 aa    -0.863126        -2.79902        0.903738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84139748     iterations=     8 aa      1.85245        0.279868         1.97951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36185231     iterations=    13 aa    -0.816831        0.536521        0.241241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08347113     iterations=     7 aa     -1.28826        -1.24816        -1.34105    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56783829     iterations=    10 aa      1.12479         2.01195        0.238459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96455624     iterations=     7 aa      1.62130       -0.664257E-01   -0.970054    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56783829     iterations=    11 aa    -0.900786       -0.143037        -1.25816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08112619     iterations=     7 aa     -1.13806         1.51044        -1.26451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36185231     iterations=    12 aa     -1.08840       -0.197835         1.62488    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56783829     iterations=    10 aa    -0.296948       -0.816974        0.736061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03827462     iterations=    15 aa      1.59615        0.512075        -2.41680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10560741     iterations=    10 aa     0.141673       -0.565704E-01   -0.756794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10560741     iterations=     9 aa      3.23352       -0.594862        0.441859E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33648508     iterations=    10 aa    -0.341823        0.681573         2.52635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03827462     iterations=     6 aa     0.750417        -1.79507        0.275612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32173492     iterations=     7 aa    -0.350150E-01     2.40622       -0.912247    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.56783829     iterations=    22 aa    -0.234391       -0.846932        0.883070    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63771626     iterations=     9 aa      1.13642        -2.24656         1.24896    
guidesymopt> BEST orientation guidesym value     -20.63771626     for aa      1.136423574        -2.246555060         1.248960218     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7946725     RMS=    0.7814691938E-02
guidesymcheck> mean and sd:         0.4829257861        0.3731161665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6921816264        1.6921816264       -3.1983942806
guidesymcheck> mean and sd:         0.4573436162        0.3770267455 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.4218011049        2.5367692771       -3.6579595407
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66244 E=    -120.364158482947     steps=   77 RMS= 0.63608E-02 Markov E=    -120.794672489985     t=     3994.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66245 E=    -120.608794270100     steps=   54 RMS= 0.71596E-02 Markov E=    -120.794672489985     t=     3994.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66246 E=    -120.615141795146     steps=   92 RMS= 0.65007E-02 Markov E=    -120.794672489985     t=     3994.3
guidesymopt> initial guidesym value for identity orientation=    -19.94192633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61842457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11204778     iterations=    15 aa     0.134755E-01    0.890290       -0.880368    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63036065     iterations=    10 aa     0.829491        0.538368       -0.462181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94657268     iterations=    11 aa    -0.488534E-01     2.21772       -0.350027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05742562     iterations=    13 aa      1.09425        -1.29994        0.935830    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63036065     iterations=    20 aa    -0.851353        -2.01698        0.393435    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10282003     iterations=    10 aa    -0.273262        -1.94220       -0.427413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11204778     iterations=    15 aa     -1.15592       -0.394368         2.64331    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93604128     iterations=    17 aa      1.81581       -0.314718        0.510636    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63036065     iterations=    13 aa      1.11214       -0.883757        -2.65898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61842457     iterations=    10 aa     -2.11793         1.92256         1.28528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61842457     iterations=    22 aa    -0.736231E-01   -0.900585         1.21464    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10553438     iterations=    10 aa      1.36958        0.607979        0.713497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21506041     iterations=     8 aa     0.151496        0.633908E-01    0.803819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61842457     iterations=    12 aa      1.12655         2.01383        0.226367    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21506041     iterations=    20 aa     -2.63904         1.42322       -0.112602    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89081513     iterations=    12 aa     -1.13826        -1.32649        -1.85590    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.63036065     iterations=    11 aa      1.09441       -0.115146E-01    -1.52662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90006948     iterations=     7 aa    -0.882153         2.29621        -1.71364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61842457     iterations=    13 aa      2.39541        0.284648       -0.716691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35147793     iterations=    16 aa     -2.19414        0.529438        0.497913    
guidesymopt> BEST orientation guidesym value     -20.63036065     for aa    -0.8513527364        -2.016975446        0.3934348875     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6151418     RMS=    0.6500657233E-02
guidesymcheck> mean and sd:         0.4825620631        0.3827055225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8260866823        1.8260866823       -3.1631346735
guidesymcheck> mean and sd:         0.4710424033        0.4046379146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.6078222991        2.7118671521       -3.7791545923
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66247 E=    -119.810397513015     steps=   83 RMS= 0.75501E-02 Markov E=    -120.615141795146     t=     3994.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66248 E=    -119.538598201888     steps=   98 RMS= 0.69840E-02 Markov E=    -120.615141795146     t=     3994.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66249 E=    -120.229261110323     steps=  149 RMS= 0.67742E-02 Markov E=    -120.615141795146     t=     3994.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66250 E=    -120.431890218561     steps=  106 RMS= 0.74705E-02 Markov E=    -120.615141795146     t=     3994.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66251 E=    -120.104107250118     steps=   98 RMS= 0.61601E-02 Markov E=    -120.615141795146     t=     3994.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66252 E=    -119.956357186817     steps=  107 RMS= 0.65414E-02 Markov E=    -120.615141795146     t=     3994.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66253 E=    -119.726139422193     steps=   77 RMS= 0.68257E-02 Markov E=    -120.615141795146     t=     3994.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66254 E=    -119.541188157006     steps=   68 RMS= 0.78243E-02 Markov E=    -120.615141795146     t=     3994.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66255 E=    -120.365880836233     steps=  124 RMS= 0.65914E-02 Markov E=    -120.615141795146     t=     3994.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66256 E=    -120.795916597696     steps=   98 RMS= 0.78075E-02 Markov E=    -120.615141795146     t=     3994.9
guidesymopt> initial guidesym value for identity orientation=    -19.90124757    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51924834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72462041     iterations=    20 aa    -0.987872        -2.54732       -0.272379    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56324548     iterations=    18 aa    -0.206720         1.10381         1.68386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37544197     iterations=    16 aa     -2.33969       -0.822554        0.983581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14342096     iterations=    22 aa      1.42364       -0.919266E-01   -0.382033E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51924834     iterations=    16 aa      1.65950        -2.54367        -1.36773    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05493388     iterations=     9 aa     -1.30663        0.518596         1.73382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51924834     iterations=     9 aa    -0.923485         2.39641         1.07528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28941427     iterations=    12 aa    -0.717307        0.686708       -0.169498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01672979     iterations=     8 aa     -1.13840       -0.482088        -1.61910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14342096     iterations=     9 aa     -1.64085        0.559572       -0.425094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13711039     iterations=    14 aa      3.28258        0.307286       -0.107883E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.56324548     iterations=    12 aa    -0.650322         1.09843         2.29086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51924834     iterations=    15 aa    -0.259316       -0.858925        0.883116    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56324548     iterations=    10 aa     0.845428        0.518241       -0.513543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77947307     iterations=    11 aa      1.94918        0.446236         1.02664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51924834     iterations=    14 aa     0.950761         2.09542        0.354254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37544197     iterations=    20 aa     -1.80138         1.35868        0.738927E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93893653     iterations=     9 aa     0.545008       -0.634985         2.57185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77947307     iterations=     9 aa     -1.35553       -0.447243         1.44727    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14342096     iterations=     9 aa    -0.134921        -2.35635         2.04178    
guidesymopt> BEST orientation guidesym value     -20.56324548     for aa    -0.6503221449         1.098432799         2.290861767     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7959166     RMS=    0.7807485481E-02
guidesymcheck> mean and sd:         0.4802155032        0.4196451252 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.9022933702        1.9022933702       -2.8368442412
       8        2.4238706374        2.4238706374       -3.6445255427
guidesymcheck> suggest replacing atom        8 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66257 E=     -119.9601870980 steps=   66 RMS= 0.69528E-02                               t=     3995.0
guidesymcheck> suggest replacing atom        9 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66258 E=     -120.4431961817 steps=   44 RMS= 0.73386E-02                               t=     3995.0
guidesymcheck> mean and sd:         0.4863366865        0.3841440889 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66259 E=    -119.506023349848     steps=   87 RMS= 0.79563E-02 Markov E=    -120.795916597696     t=     3995.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66260 E=    -120.168751036487     steps=   65 RMS= 0.70440E-02 Markov E=    -120.795916597696     t=     3995.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66261 E=    -120.549448906877     steps=   93 RMS= 0.52003E-02 Markov E=    -120.795916597696     t=     3995.2
guidesymopt> initial guidesym value for identity orientation=    -19.87996448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50619927    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63867525     iterations=    13 aa      2.30419       -0.347667        -1.06204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14943814     iterations=    11 aa     0.820831         1.88928       -0.146540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99115942     iterations=    17 aa     -1.00186        -1.73268         1.49336    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04931955     iterations=    18 aa     -1.02082        -1.36134        -1.09336    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63867525     iterations=    20 aa     0.859030         1.96886        0.428112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40547652     iterations=    11 aa     0.912590         1.19862        -2.73237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04931955     iterations=    14 aa     0.824734         1.40910       -0.935020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38197936     iterations=    13 aa     -1.43821         2.92450        -1.24887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33384333     iterations=    13 aa     0.203734       -0.929884        -1.25834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14943814     iterations=    10 aa     -1.48067        0.193311        -2.44494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62962281     iterations=    17 aa     -1.01269        0.208825        -1.91097    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63867525     iterations=    10 aa      1.68849         1.28659       -0.172974    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91638614     iterations=    10 aa     -1.25973         1.55877        -1.50464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50900767     iterations=    11 aa    -0.728253         1.09049         2.41169    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63867525     iterations=    16 aa    -0.688519         2.28891         1.17539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17364245     iterations=    12 aa     0.830771        0.394276        -1.52296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33384333     iterations=    20 aa     -2.16645        0.725639        0.376462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40547652     iterations=    18 aa     -1.11245       -0.456165         1.89405    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33384333     iterations=    12 aa     -2.22848        0.561524        0.455431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46717380     iterations=     9 aa     -1.26113       -0.143661        -1.47108    
guidesymopt> BEST orientation guidesym value     -20.63867525     for aa      2.304191967       -0.3476673897        -1.062044447     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5494489     RMS=    0.5200294166E-02
guidesymcheck> mean and sd:         0.4817512163        0.3416090022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6698285080        1.6698285080       -3.9351961885
guidesymcheck> mean and sd:         0.4365655214        0.2640981805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.2484249741        1.9658350266       -3.4660043375
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66262 E=    -119.851427001444     steps=  117 RMS= 0.64071E-02 Markov E=    -120.549448906877     t=     3995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66263 E=    -120.396372727497     steps=   68 RMS= 0.77190E-02 Markov E=    -120.549448906877     t=     3995.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66264 E=    -120.016770033535     steps=   82 RMS= 0.72337E-02 Markov E=    -120.549448906877     t=     3995.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66265 E=    -119.649242107855     steps=   62 RMS= 0.58150E-02 Markov E=    -120.549448906877     t=     3995.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66266 E=    -120.555083786810     steps=   82 RMS= 0.72188E-02 Markov E=    -120.549448906877     t=     3995.4
guidesymopt> initial guidesym value for identity orientation=    -19.89339913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78193370    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78193370     iterations=     7 aa     0.990660        -1.11061         2.62719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47795505     iterations=    16 aa      1.02151        0.150794        -1.23033    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78193370     iterations=    10 aa     -1.15234        0.883665        -2.55191    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78193370     iterations=     9 aa     0.893385         1.94416        0.404916    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78193370     iterations=    10 aa    -0.669347       -0.782018        0.117095    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78193370     iterations=    13 aa    -0.509301       -0.906226        0.473350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47795505     iterations=    15 aa      1.07784       -0.915187        -2.70688    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78193370     iterations=     9 aa    -0.431883E-01    -1.11833         1.32613    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34904024     iterations=    16 aa      1.00436        0.305223E-01     1.43570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31143051     iterations=    16 aa     0.867137         1.21802        -2.69325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34904024     iterations=    17 aa     -1.07336         1.98103       -0.355783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05402672     iterations=    10 aa    -0.135874        -2.06259        -2.43621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31143051     iterations=    17 aa      2.23297        0.415846E-01    0.771668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34064236     iterations=     7 aa    -0.744426        -2.51741        0.427158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39777704     iterations=     9 aa     -2.13670        -1.02443       -0.446453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05402672     iterations=     9 aa    -0.629660        -2.07529         1.77534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66899232     iterations=     7 aa     0.663500       -0.271793         1.53152    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78193370     iterations=    23 aa     0.171366E-01    -1.13367         1.42155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31143051     iterations=    18 aa      1.24630         2.66952         1.59624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34904024     iterations=     9 aa      1.03643        0.245181         1.80113    
guidesymopt> BEST orientation guidesym value     -20.78193370     for aa     -1.152335499        0.8836650994        -2.551912501     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5550838     RMS=    0.7218774739E-02
guidesymcheck> mean and sd:         0.4526307792        0.3014249276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4690405388        0.3574113638 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.5736843237        2.6299885583       -3.9568733189
      44        1.7073540913        2.5767891467       -3.2286559033
guidesymcheck> suggest replacing atom       44 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66267 E=     -119.2307300669 steps=   41 RMS= 0.74257E-02                               t=     3995.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66268 E=     -120.1767592917 steps=   80 RMS= 0.62061E-02                               t=     3995.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66269 E=    -120.400256802259     steps=   63 RMS= 0.61775E-02 Markov E=    -120.555083786810     t=     3995.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66270 E=    -119.645747414283     steps=  114 RMS= 0.72145E-02 Markov E=    -120.555083786810     t=     3995.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66271 E=    -120.517504437850     steps=  168 RMS= 0.79473E-02 Markov E=    -120.555083786810     t=     3995.8
guidesymopt> initial guidesym value for identity orientation=    -19.87894715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42906180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36089805     iterations=    12 aa     0.474606        -2.17615       -0.794048    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89757330     iterations=     9 aa     0.243448         1.47615        0.890430    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13258067     iterations=    16 aa     -1.77625        0.567501       -0.492304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35088759     iterations=    15 aa     -1.00561        -1.28468        -1.17498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19866410     iterations=    11 aa     -2.52454        0.705928        -1.03496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80009030     iterations=    11 aa     0.110231        0.387459       -0.687930    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57851873     iterations=    17 aa     0.385774       -0.837119       -0.667514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80009030     iterations=    14 aa      1.59858        -2.28503        0.286312    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13258067     iterations=    10 aa    -0.523407         2.27482        -1.75485    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.57851873     iterations=     7 aa    -0.249985        -1.04169        -1.88926    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35088759     iterations=     7 aa     0.222509         1.62716       -0.330970    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07034137     iterations=     7 aa     -1.16077        -1.38507       -0.328106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07034137     iterations=     8 aa      1.63694       -0.753189E-01    -1.87461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36089805     iterations=    12 aa      1.29263        -1.69518       -0.296840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92825000     iterations=    25 aa    -0.112324       -0.185720         2.37362    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35088759     iterations=     9 aa      1.66420       -0.673168         1.70653    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25731230     iterations=    14 aa    -0.920179        0.117598        -1.38509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78868749     iterations=     7 aa    -0.337616       -0.647919        -1.62981    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13258067     iterations=    12 aa     0.495543        -1.62523        -2.15191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80009030     iterations=     7 aa     0.564158        0.108389        -2.85212    
guidesymopt> BEST orientation guidesym value     -20.57851873     for aa     0.3857744782       -0.8371188975       -0.6675140114     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5175044     RMS=    0.7947269115E-02
guidesymcheck> mean and sd:         0.4373126617        0.2907555796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3515483594        1.3515483594       -3.8500496377
guidesymcheck> mean and sd:         0.4482932810        0.3357927619 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.4570704136        1.4700240811       -3.4264324208
       9        1.5232183084        2.3238852253       -3.7875236880
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66272 E=     -119.9502991286 steps=   79 RMS= 0.50722E-02                               t=     3995.8
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66273 E=     -118.8098010105 steps=   96 RMS= 0.74360E-02                               t=     3995.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66274 E=    -119.797635645105     steps=   82 RMS= 0.79925E-02 Markov E=    -120.517504437850     t=     3995.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66275 E=    -120.518090882701     steps=   68 RMS= 0.56216E-02 Markov E=    -120.517504437850     t=     3996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66276 E=    -119.774836563333     steps=   49 RMS= 0.75518E-02 Markov E=    -120.518090882701     t=     3996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66277 E=    -120.517921804261     steps=   71 RMS= 0.64067E-02 Markov E=    -120.518090882701     t=     3996.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66278 E=    -119.973246436693     steps=  112 RMS= 0.71966E-02 Markov E=    -120.517921804261     t=     3996.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66279 E=    -119.396172914855     steps=  131 RMS= 0.74592E-02 Markov E=    -120.517921804261     t=     3996.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66280 E=    -119.528181555820     steps=  155 RMS= 0.40080E-02 Markov E=    -120.517921804261     t=     3996.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66281 E=    -119.546756412523     steps=  100 RMS= 0.67344E-02 Markov E=    -120.517921804261     t=     3996.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66282 E=    -120.517990675142     steps=  140 RMS= 0.55130E-02 Markov E=    -120.517921804261     t=     3996.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66283 E=    -120.061324250995     steps=   74 RMS= 0.65954E-02 Markov E=    -120.517990675142     t=     3996.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66284 E=    -119.315833759063     steps=  135 RMS= 0.63917E-02 Markov E=    -120.517990675142     t=     3996.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66285 E=    -119.620521917231     steps=   78 RMS= 0.72493E-02 Markov E=    -120.517990675142     t=     3996.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66286 E=    -119.674704957267     steps=  148 RMS= 0.69129E-02 Markov E=    -120.517990675142     t=     3996.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66287 E=    -119.468581880482     steps=  138 RMS= 0.71515E-02 Markov E=    -120.517990675142     t=     3996.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66288 E=    -119.826548398696     steps=  110 RMS= 0.56894E-02 Markov E=    -120.517990675142     t=     3996.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66289 E=    -120.410729687954     steps=  106 RMS= 0.63227E-02 Markov E=    -120.517990675142     t=     3996.9
guidesymopt> initial guidesym value for identity orientation=    -19.79297287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54084776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65885243     iterations=     9 aa      1.10194         1.87235        -1.54071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64459928     iterations=    11 aa      1.68505       -0.351263E-01    0.788980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40152014     iterations=     9 aa     0.780910       -0.442750        0.480835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76321994     iterations=    13 aa     0.381492         2.15234        -2.05771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38252927     iterations=     8 aa    -0.120706E-01     1.15739         1.40679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90494378     iterations=    10 aa     0.889921         1.17475        0.656383E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26446512     iterations=    17 aa    -0.789498        0.371031        -1.74725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26446512     iterations=     8 aa    -0.706132       -0.279943       -0.203776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40152014     iterations=    16 aa     -1.12399         1.97283       -0.297989    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54084776     iterations=     8 aa      1.10111         1.99874        0.150835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86827950     iterations=    18 aa     -2.86144        0.700683       -0.528395    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38252927     iterations=    13 aa     -1.52638        -1.42821       -0.558702E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13010904     iterations=    13 aa     -1.23417        -1.30385         1.16466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83683076     iterations=     9 aa     -1.54314        0.954148         2.37794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11953018     iterations=     7 aa     -2.06428       -0.255271        -2.33402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77329125     iterations=    14 aa    -0.748367        0.826723        -1.09056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00196618     iterations=     6 aa      2.27533         1.00071       -0.929256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40152014     iterations=    17 aa     -1.77644        -2.33868         1.38686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07574756     iterations=     9 aa      2.19425        0.954705         1.51554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96465332     iterations=     8 aa    -0.302511         1.36421       -0.571914    
guidesymopt> BEST orientation guidesym value     -20.54084776     for aa      2.452570310        0.8865086583E-01   -0.8774858383     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4107297     RMS=    0.6322748945E-02
guidesymcheck> mean and sd:         0.4626533254        0.3492107929 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7093758081        1.7093758081       -3.3878732783
guidesymcheck> mean and sd:         0.4461452453        0.3551087047 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5616235886        2.0801860807       -3.2668644574
      42        1.6827731823        3.3921489905       -3.3878732783
guidesymcheck> suggest replacing atom       42 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66290 E=     -120.4422162587 steps=  101 RMS= 0.60336E-02                               t=     3997.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66291 E=     -120.2524371274 steps=   53 RMS= 0.61683E-02                               t=     3997.1
guidesymcheck> new minimum improves the energy from     -120.4107297     to     -120.4422163    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66292 E=    -119.684701419799     steps=   75 RMS= 0.78327E-02 Markov E=    -120.442216258749     t=     3997.1
guidesymopt> initial guidesym value for identity orientation=    -20.13758064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37788151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48257144     iterations=    12 aa     -1.60421        0.999186         1.37222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12742258     iterations=    11 aa      1.54618        0.899637       -0.347280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12742258     iterations=     9 aa    -0.891612E-01    -1.47770         1.23048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12257147     iterations=    13 aa    -0.691710         1.37095       -0.296986    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11428026     iterations=    18 aa      1.88034         1.23867       -0.336843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45993216     iterations=    20 aa      1.35492       -0.718854       -0.766149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04871361     iterations=     5 aa    -0.597294        -1.03187        -1.31968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28405769     iterations=    10 aa     0.280688       -0.161635E-01    -3.01359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48257144     iterations=    12 aa      2.13475        0.262584         2.39435    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11428026     iterations=    18 aa      2.26495        0.539243       -0.698679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37406524     iterations=    11 aa     -1.45563         1.60405       -0.515957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37788151     iterations=    21 aa     0.235526         2.24311        0.114775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48257144     iterations=    13 aa     0.631572        -1.35006        0.595965    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42219026     iterations=    11 aa    -0.524445        0.786697       -0.527698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48257144     iterations=    11 aa    -0.505924        -1.41048       -0.673603    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69988900     iterations=    12 aa     0.937795         2.33166        -1.13494    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28405769     iterations=     9 aa     -2.96047       -0.783326       -0.265520    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58880274     iterations=    16 aa      1.12236       -0.200198        -1.72221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58880274     iterations=    22 aa      2.02563        -1.92925         1.50478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45993216     iterations=    19 aa     -1.64699       -0.208284        0.208305    
guidesymopt> BEST orientation guidesym value     -21.11428026     for aa      2.264952242        0.5392434469       -0.6986792607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4422163     RMS=    0.7832690935E-02
guidesymcheck> mean and sd:         0.3970949534        0.3088020325 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4146723214        0.3577849967 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9477891495        2.2462483485       -3.6812066354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66293 E=    -120.030132600795     steps=  104 RMS= 0.60917E-02 Markov E=    -120.442216258749     t=     3997.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66294 E=    -120.178762768443     steps=   82 RMS= 0.53368E-02 Markov E=    -120.442216258749     t=     3997.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66295 E=    -120.306827530522     steps=   97 RMS= 0.49384E-02 Markov E=    -120.442216258749     t=     3997.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66296 E=    -119.302510571138     steps=  115 RMS= 0.51175E-02 Markov E=    -120.442216258749     t=     3997.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66297 E=    -119.398744799799     steps=  139 RMS= 0.60033E-02 Markov E=    -120.442216258749     t=     3997.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66298 E=    -119.735536699854     steps=   98 RMS= 0.69085E-02 Markov E=    -120.442216258749     t=     3997.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66299 E=    -119.396462745545     steps=   74 RMS= 0.73761E-02 Markov E=    -120.442216258749     t=     3997.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66300 E=    -119.596954798451     steps=  107 RMS= 0.53464E-02 Markov E=    -120.442216258749     t=     3997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66301 E=    -119.343246897739     steps=   70 RMS= 0.55786E-02 Markov E=    -120.442216258749     t=     3997.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66302 E=    -120.441412632665     steps=   60 RMS= 0.58187E-02 Markov E=    -120.442216258749     t=     3997.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66303 E=    -118.514651471216     steps=   73 RMS= 0.52761E-02 Markov E=    -120.441412632665     t=     3997.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66304 E=    -119.253555769952     steps=   89 RMS= 0.54783E-02 Markov E=    -120.441412632665     t=     3997.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66305 E=    -119.426855299763     steps=  126 RMS= 0.70669E-02 Markov E=    -120.441412632665     t=     3997.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66306 E=    -119.528163291290     steps=   82 RMS= 0.64030E-02 Markov E=    -120.441412632665     t=     3997.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66307 E=    -120.251178203426     steps=  185 RMS= 0.71309E-02 Markov E=    -120.441412632665     t=     3998.0
guidesymopt> initial guidesym value for identity orientation=    -20.58736702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61994923    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98806824     iterations=    11 aa     -2.23416       -0.953323         1.11337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.98086164     iterations=    14 aa    -0.214047         1.06059         1.16171    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.33068853     iterations=     9 aa    -0.568614       -0.688853        0.325563E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98806824     iterations=    11 aa     0.481366       -0.876381       -0.775121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98648312     iterations=    20 aa     -2.43822        0.788241        -1.39008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52640482     iterations=    13 aa    -0.187196E-01     2.08514         1.99685    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52640482     iterations=    10 aa      1.13374        -1.52448        -1.66792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86777190     iterations=    15 aa    -0.890508        0.451387E-01     1.16262    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26557160     iterations=    15 aa    -0.616173         2.49419        -1.51296    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43194400     iterations=     6 aa     0.783494         1.26075        0.504240    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83433212     iterations=     7 aa    -0.832181        -2.24960        -1.12942    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98806824     iterations=    11 aa      1.05075        0.606506         2.11358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86777190     iterations=    17 aa    -0.858965       -0.813515         2.62838    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68176169     iterations=    11 aa     -1.72737         1.01501         1.33810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25431588     iterations=    15 aa      1.32876       -0.204577         2.16971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32505620     iterations=    16 aa      1.27316        -1.61211         1.86402    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.33068853     iterations=    12 aa    -0.360253         2.38800        0.874325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98648312     iterations=    10 aa     0.155962         1.03086        0.722071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86777190     iterations=    10 aa    -0.366938        0.786178       -0.870559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98086164     iterations=    11 aa      1.14199        0.228785        -1.68230    
guidesymopt> BEST orientation guidesym value     -21.33068853     for aa    -0.5686135405       -0.6888526149        0.3255632767E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2511782     RMS=    0.7130856880E-02
guidesymcheck> mean and sd:         0.3881631495        0.2920597458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.3309849031        1.3309849031       -3.4624001898
      29        1.3445633427        1.3445633427       -3.3689099901
guidesymcheck> suggest replacing atom       29 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66308 E=     -120.2521762072 steps=   59 RMS= 0.56083E-02                               t=     3998.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66309 E=     -119.4229472335 steps=   90 RMS= 0.77177E-02                               t=     3998.1
guidesymcheck> mean and sd:         0.3995984954        0.3027587398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5817949853        1.5937990186       -3.1707690906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66310 E=    -120.193349215835     steps=   91 RMS= 0.64614E-02 Markov E=    -120.251178203426     t=     3998.2
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.70026278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09524366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83302015     iterations=    11 aa     0.132896        0.823078E-01    -1.22246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07000679     iterations=    13 aa      1.12737        0.654983         2.58784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92212939     iterations=    10 aa      1.21281        -1.11524         1.30466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96342416     iterations=    15 aa      2.27887       -0.681843E-01    0.708975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83302015     iterations=    16 aa    -0.180090        0.110344         2.84289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69998527     iterations=     8 aa      1.18024       -0.848499        -1.16652    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43439606     iterations=    18 aa     -1.31686        -1.03062        0.589807E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50998028     iterations=    15 aa     -1.65515        -1.70779       -0.712466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90791142     iterations=    16 aa     -2.67292         1.00051         1.61702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92212939     iterations=    10 aa      1.32794         1.22126        -1.23444    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70182291     iterations=     8 aa    -0.746583         1.23803        0.542524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68159352     iterations=    10 aa    -0.923231       -0.388271        0.932383E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45782977     iterations=     8 aa      2.41376       -0.541384        -1.03315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80028288     iterations=    13 aa     0.728597       -0.283965        0.742361E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09524366     iterations=    13 aa    -0.617758        -2.15762        0.538258    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45782977     iterations=    12 aa    -0.784178       -0.478934       -0.474310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92212939     iterations=     8 aa     0.552999E-01     1.64443       -0.535907E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54210423     iterations=    12 aa     0.463689         1.78238        0.778497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80028288     iterations=     7 aa    -0.343317E-01    -1.00624        -2.30151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69998527     iterations=    10 aa      1.35400       -0.922688E-01   -0.244042    
guidesymopt> BEST orientation guidesym value     -21.45782977     for aa    -0.7841784992       -0.4789337869       -0.4743096150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1933492     RMS=    0.6461437092E-02
guidesymcheck> mean and sd:         0.3754018903        0.2705247550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.2784704672        1.2784704672       -3.5602696959
guidesymcheck> mean and sd:         0.3798318061        0.2871065239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3489954821        1.4033789689       -3.1071459147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66311 E=    -119.512079854669     steps=  131 RMS= 0.77777E-02 Markov E=    -120.193349215835     t=     3998.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66312 E=    -119.650734889489     steps=  109 RMS= 0.64784E-02 Markov E=    -120.193349215835     t=     3998.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66313 E=    -120.054860993207     steps=  100 RMS= 0.52838E-02 Markov E=    -120.193349215835     t=     3998.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66314 E=    -120.350009078427     steps=   73 RMS= 0.67418E-02 Markov E=    -120.193349215835     t=     3998.5
guidesymopt> initial guidesym value for identity orientation=    -20.68953555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75713651    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75713651     iterations=    10 aa    -0.520235E-01    0.982307E-01     1.39819    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97467744     iterations=    11 aa    -0.865379         2.06141       -0.291248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83012728     iterations=    10 aa    -0.232183E-01    -2.83786        0.352728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97467744     iterations=    17 aa     0.299010       -0.889542       -0.628011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59284900     iterations=    10 aa     0.833514         1.27219        -1.25085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96968073     iterations=    18 aa     -1.76201        -1.31644       -0.201905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33207306     iterations=    14 aa     -1.27988        -2.44163       -0.517532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88778605     iterations=    19 aa    -0.977750        0.184227        0.885754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44700929     iterations=    14 aa    -0.573603        0.434019        -1.70902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96968073     iterations=     8 aa     0.528034        0.793689        0.300110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58512988     iterations=    13 aa     -1.41097        0.320829         1.18542    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68705819     iterations=     9 aa     -1.68908       -0.443389        -2.05327    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59284900     iterations=    14 aa     -1.31783        0.810585         1.36601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58512988     iterations=     9 aa    -0.959462        -1.87081        -1.49900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33207306     iterations=    15 aa     0.248679        0.498671        -1.57559    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39540136     iterations=     6 aa     0.350587         2.27383        0.683671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88778605     iterations=    13 aa     -1.04687       -0.966449E-01     1.39198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58512988     iterations=    11 aa     0.996866         1.38382        -2.04239    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61837888     iterations=     8 aa     0.513853       -0.653015        -1.03109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67753326     iterations=    23 aa      1.53857       -0.861049         1.66409    
guidesymopt> BEST orientation guidesym value     -21.39540136     for aa     0.3505869319         2.273828212        0.6836711515     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3500091     RMS=    0.6741845235E-02
guidesymcheck> mean and sd:         0.3774814066        0.2934554569 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.4096386907        1.4096386907       -3.3259718392
guidesymcheck> mean and sd:         0.3746341575        0.2842327596 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.4096386907        1.5387574938       -3.8588353583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66315 E=    -119.143819653553     steps=   93 RMS= 0.62863E-02 Markov E=    -120.350009078427     t=     3998.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66316 E=    -119.103745306473     steps=  104 RMS= 0.68222E-02 Markov E=    -120.350009078427     t=     3998.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66317 E=    -119.533220381049     steps=   75 RMS= 0.70626E-02 Markov E=    -120.350009078427     t=     3998.7
guidesymopt> initial guidesym value for identity orientation=    -20.69294223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50385251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.01169586     iterations=    13 aa     -1.45627       -0.279301       -0.171620E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01169586     iterations=    13 aa     0.185683E-01     2.13075         1.90871    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61629476     iterations=     7 aa     -1.73511        -1.52854        -1.81518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97547566     iterations=    22 aa     -2.22007       -0.509683       -0.648876    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.50385251     iterations=    16 aa     -1.07892        0.390056        -1.95653    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82758826     iterations=     8 aa     -1.00079        -2.21638         1.76953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02944847     iterations=    10 aa    -0.737849        0.428707        0.203753    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.50385251     iterations=    22 aa      1.16481        -2.87784        -1.50768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60172890     iterations=    11 aa      2.86843        0.103134       -0.521560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87095309     iterations=    16 aa    -0.565833E-01     1.14855        -1.17282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01169586     iterations=     9 aa      1.66893       -0.215321       -0.496954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61629476     iterations=    10 aa    -0.135136        -1.88564       -0.887371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01086413     iterations=     9 aa     0.332005        -2.55942        0.884809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02944847     iterations=    27 aa    -0.866653E-01    0.952076        -1.57647    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90476250     iterations=     9 aa    -0.652474       -0.575517        -1.54797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87095309     iterations=    19 aa    -0.943930        0.554888        0.604441    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80306277     iterations=    13 aa      2.05442        -2.27237       -0.536023E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82758826     iterations=    11 aa     0.685884         1.64169         2.42057    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90001374     iterations=    18 aa     0.696146       -0.546484        0.653610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82758826     iterations=     9 aa     0.673820        -1.19811        -1.27658    
guidesymopt> BEST orientation guidesym value     -21.50385251     for aa      1.164814732        -2.877841956        -1.507681159     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5332204     RMS=    0.7062582493E-02
guidesymcheck> mean and sd:         0.4058610447        0.3391953316 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.4311777075        1.4311777075       -3.3460117513
      42        1.7517094052        1.7517094052       -3.2123745193
guidesymcheck> suggest replacing atom       42 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66318 E=     -118.6798005263 steps=   83 RMS= 0.70065E-02                               t=     3998.8
guidesymcheck> suggest replacing atom        1 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66319 E=     -119.0528015316 steps=  102 RMS= 0.65606E-02                               t=     3998.8
guidesymcheck> mean and sd:         0.4040396460        0.3487148677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.0179578212        2.1976628285       -3.3175875535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66320 E=    -119.207500291953     steps=  114 RMS= 0.64736E-02 Markov E=    -119.533220381049     t=     3998.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66321 E=    -118.877284666671     steps=   78 RMS= 0.71500E-02 Markov E=    -119.533220381049     t=     3998.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66322 E=    -118.806232294677     steps=   84 RMS= 0.61041E-02 Markov E=    -119.533220381049     t=     3999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66323 E=    -118.839951552537     steps=   79 RMS= 0.62584E-02 Markov E=    -119.533220381049     t=     3999.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66324 E=    -119.754838685468     steps=  101 RMS= 0.78562E-02 Markov E=    -119.533220381049     t=     3999.1
guidesymopt> initial guidesym value for identity orientation=    -20.42813355    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78430831    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41598921     iterations=    10 aa     0.220844       -0.124584        0.458225    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11988489     iterations=    11 aa     0.234005        -1.12407         1.71838    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11988489     iterations=     7 aa     -1.12021        0.459317E-01    -1.57544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52464946     iterations=     9 aa     0.379567         1.66973       -0.145486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67067052     iterations=     6 aa     0.131176         1.03070        -1.98274    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11988489     iterations=     6 aa     -1.37706         2.16265         1.34550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67067052     iterations=     9 aa    -0.928086       -0.534173         2.12629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69139547     iterations=    11 aa     -2.11861        -1.08235        0.984188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78430831     iterations=    11 aa     0.583962       -0.696549       -0.518968E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52464946     iterations=    14 aa     0.789496        -1.30617         1.08910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69139547     iterations=    17 aa     0.824236       -0.493181       -0.169546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30625362     iterations=    13 aa     -1.53227       -0.972744        0.586879    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11988489     iterations=    12 aa      2.09954        0.680495       -0.589002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59585241     iterations=     9 aa    -0.951974       -0.392381        -2.63806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70229324     iterations=    11 aa     -2.35045       -0.501330       -0.509229    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69139547     iterations=    18 aa     0.135421        -1.11912        -1.82735    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11988489     iterations=    17 aa    -0.860792       -0.523176       -0.514421    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78430831     iterations=    13 aa     -1.24305       -0.833206        -3.03537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71799052     iterations=    15 aa     0.853599E-01     1.02768         1.21249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41598921     iterations=    10 aa     -2.90825       -0.665442        0.310667    
guidesymopt> BEST orientation guidesym value     -21.11988489     for aa    -0.8607918740       -0.5231755177       -0.5144212936     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7548387     RMS=    0.7856223352E-02
guidesymcheck> mean and sd:         0.4055943594        0.2798210313 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4122984922        0.2878299978 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66325 E=    -120.148189661684     steps=   73 RMS= 0.74951E-02 Markov E=    -119.754838685468     t=     3999.2
guidesymopt> initial guidesym value for identity orientation=    -20.07888267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83532737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66578544     iterations=    14 aa    -0.903951        0.144803        -2.13155    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88379490     iterations=    12 aa     0.439053       -0.918162        -1.17170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66578544     iterations=     8 aa    -0.419166       -0.610278       -0.450543E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20892216     iterations=    14 aa    -0.303957       -0.286353       -0.875026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09935190     iterations=     9 aa     -1.68626       -0.854210         1.14765    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22935557     iterations=     6 aa      1.70446         1.35814        -1.56892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37839327     iterations=    15 aa    -0.791218        -2.11967       -0.192007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65839522     iterations=    14 aa     0.735686        0.624692       -0.309085    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98023357     iterations=    13 aa    -0.927889         2.27623         1.20505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50204855     iterations=     9 aa    -0.910890         2.38186         2.19309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73440055     iterations=    21 aa     -1.14230        0.757680         2.66050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22472974     iterations=     9 aa      1.47192        -1.60571        0.550307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37839327     iterations=     8 aa     -1.89395        -1.44050       -0.764022    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41781939     iterations=    13 aa     -2.11727         2.58132       -0.184480    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98023357     iterations=    15 aa    -0.848380       -0.533084       -0.479148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13016354     iterations=    13 aa     0.194662         1.55620       -0.604553    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98023357     iterations=    12 aa     -1.67817         2.05606         1.42137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50204855     iterations=    12 aa     -1.44571        0.958017E-01   -0.430562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50204855     iterations=     9 aa     0.250763         2.08672         1.74306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22472974     iterations=     8 aa     0.856109        -1.95235        0.169097    
guidesymopt> BEST orientation guidesym value     -20.98023357     for aa    -0.8483802613       -0.5330844389       -0.4791476038     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1481897     RMS=    0.7495120060E-02
guidesymcheck> mean and sd:         0.4808863538        0.4770935237 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.1840070120        2.1840070120       -2.7349179737
       3        2.6881379559        2.6881379559       -3.8828925724
guidesymcheck> suggest replacing atom        3 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66326 E=     -118.4373580563 steps=   86 RMS= 0.62250E-02                               t=     3999.2
guidesymcheck> suggest replacing atom       63 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66327 E=     -119.7070293545 steps=   44 RMS= 0.69720E-02                               t=     3999.3
guidesymcheck> mean and sd:         0.4483152432        0.4061603082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.2866328389        2.7090659706       -3.0999150093
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66328 E=    -120.008693100819     steps=   95 RMS= 0.76734E-02 Markov E=    -120.148189661684     t=     3999.3
guidesymopt> initial guidesym value for identity orientation=    -20.47774821    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65586304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93651419     iterations=     8 aa    -0.961056       -0.296468        -1.05326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48808769     iterations=    14 aa     0.153816E-01   -0.428588E-01    0.414271    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65586304     iterations=    13 aa      1.94339       -0.994970        0.385804    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48671511     iterations=     9 aa      1.48501       -0.822442       -0.737466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62137170     iterations=    10 aa    -0.943585        -1.08173        -2.49128    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64102354     iterations=    14 aa     0.998976        0.732732        -2.96500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68091541     iterations=    15 aa      1.03706        0.535928         1.71094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20814845     iterations=     8 aa      2.07493        0.381109       -0.187552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68091541     iterations=    15 aa    -0.755041        -2.84296         1.59406    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17231437     iterations=    17 aa     -1.36994         1.74160         2.46930    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93651419     iterations=    18 aa     -1.12645        0.228041        -1.95000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46780652     iterations=    10 aa     0.451717        -1.21404        0.111070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24385572     iterations=    14 aa    -0.398590        -1.91635       -0.202843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82883046     iterations=    10 aa     0.703531        0.472236       -0.365001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64102354     iterations=    10 aa    -0.687900        0.421305        0.661586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47100150     iterations=     7 aa     -1.59275        0.178925         1.69455    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40189258     iterations=    11 aa     0.628739         2.73495        0.175972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48671511     iterations=    15 aa      1.14032         1.44996         1.36665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49857266     iterations=     9 aa     0.209456        -2.11404         1.15310    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09434380     iterations=     6 aa    -0.697946        0.118331       -0.509864    
guidesymopt> BEST orientation guidesym value     -20.93651419     for aa    -0.9610556123       -0.2964681167        -1.053263662     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0086931     RMS=    0.7673365960E-02
guidesymcheck> mean and sd:         0.4441998762        0.3110640587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4685592732        1.4685592732       -3.3703507252
guidesymcheck> mean and sd:         0.4495595726        0.3224016826 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6017625649        2.8916370558       -3.1782015069
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66329 E=    -119.921574598914     steps=  100 RMS= 0.73890E-02 Markov E=    -120.008693100819     t=     3999.4
guidesymopt> initial guidesym value for identity orientation=    -20.49623074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17720978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57041752     iterations=    10 aa    -0.520418E-01    -2.24755         1.09844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76934129     iterations=    18 aa     0.778672       -0.652740        0.187067    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56583622     iterations=    15 aa      1.41109       -0.664809         1.93505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43884679     iterations=    13 aa      1.03884        -2.07402       -0.737908    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17720978     iterations=    16 aa      2.07153         1.00266       -0.343631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32855861     iterations=     7 aa    -0.265408       -0.233270       -0.157596    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38824424     iterations=     7 aa    -0.467127         1.29271       -0.118020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49654258     iterations=     9 aa      1.27043         1.32565         1.20550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48693534     iterations=     8 aa     -1.13535       -0.107488E-01    0.226382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56583622     iterations=     8 aa     -2.22266        0.640393         1.65433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38824424     iterations=     9 aa    -0.404434         1.31558       -0.199228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82848354     iterations=    10 aa    -0.451992         1.05352         2.27608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82848354     iterations=    13 aa     0.408520        0.811870        0.689084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76934129     iterations=    22 aa     0.817463       -0.607536        0.293815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49654258     iterations=     8 aa      1.32471         1.24116         1.13039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76934129     iterations=    19 aa     0.216567E-01     2.26926       -0.887082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49989108     iterations=    15 aa      2.47164         1.90624        0.249872E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65186404     iterations=    15 aa      1.97847        -1.75375         1.34490    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17720978     iterations=    30 aa     0.553522         2.27864        0.566912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23624035     iterations=    12 aa     -1.79465        0.819814       -0.338496    
guidesymopt> BEST orientation guidesym value     -21.17720978     for aa    -0.7202606043       -0.4859452735       -0.3503820330     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9215746     RMS=    0.7388963829E-02
guidesymcheck> mean and sd:         0.4016817295        0.2704010873 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4142203794        1.4142203794       -3.2478609188
guidesymcheck> mean and sd:         0.4216699857        0.2888564034 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.3050633779        1.9773316493       -3.2729698427
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66330 E=    -120.176646180357     steps=  139 RMS= 0.73327E-02 Markov E=    -119.921574598914     t=     3999.5
guidesymopt> initial guidesym value for identity orientation=    -20.28072631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30143949    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65892548     iterations=     9 aa      2.25095         1.31839         1.30784    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65892548     iterations=    14 aa     -1.08946       -0.171096         1.73743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04699335     iterations=    11 aa     0.125582         1.66418       -0.472219    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21260315     iterations=    14 aa      1.50857         1.71036        0.384332E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65892548     iterations=    17 aa    -0.106010E-01     1.04684        -1.40286    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57034479     iterations=    13 aa    -0.892136        -1.48458         1.65108    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21260315     iterations=    16 aa    -0.147682       -0.899688         1.11532    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21260315     iterations=    22 aa     0.650672E-01   -0.959591         1.54094    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65892548     iterations=    16 aa    -0.368210        -2.36002       -0.989530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57390996     iterations=    11 aa    -0.301369E-01     2.22624       -0.821057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13762320     iterations=     8 aa     -2.32789       -0.668438         1.88134    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00846241     iterations=     8 aa     0.306850        0.600580         2.39443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04220019     iterations=    11 aa    -0.503303       -0.475862E-01     1.04643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30143949     iterations=    13 aa     -2.64357        -1.59735       -0.765176E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00255781     iterations=    15 aa     0.678724        0.574135       -0.902696E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13762320     iterations=    19 aa     -2.12994        0.200434         1.51031    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21260315     iterations=     9 aa      1.96080         1.19382       -0.275620    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21260315     iterations=    19 aa      2.26590        0.610432       -0.561802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00255781     iterations=    11 aa     -1.84697        -1.29746       -0.147909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31060589     iterations=    12 aa    -0.809104       -0.566096        -1.85792    
guidesymopt> BEST orientation guidesym value     -21.21260315     for aa    -0.1476818143       -0.8996875700         1.115320063     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1766462     RMS=    0.7332705207E-02
guidesymcheck> mean and sd:         0.3871037240        0.3158613654 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.4496348173        1.4496348173       -3.2933524978
      42        1.4691908033        1.4691908033       -3.5873690158
guidesymcheck> suggest replacing atom       42 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66331 E=     -118.7543487742 steps=   68 RMS= 0.76592E-02                               t=     3999.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66332 E=     -119.9955169313 steps=   74 RMS= 0.70851E-02                               t=     3999.6
guidesymcheck> mean and sd:         0.3951629344        0.3168316108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.3488058366        1.4147806222       -3.4012710523
       6        1.4085139717        1.5959841649       -3.4554773392
guidesymcheck> suggest replacing atom        6 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66333 E=     -119.2180617137 steps=   43 RMS= 0.70488E-02                               t=     3999.7
guidesymcheck> suggest replacing atom       19 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66334 E=     -119.8803469491 steps=   77 RMS= 0.60606E-02                               t=     3999.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66335 E=    -118.740869804598     steps=   84 RMS= 0.61723E-02 Markov E=    -120.176646180357     t=     3999.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66336 E=    -120.744685808118     steps=   77 RMS= 0.70616E-02 Markov E=    -120.176646180357     t=     3999.8
guidesymopt> initial guidesym value for identity orientation=    -20.24706666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31146638    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46438524     iterations=     9 aa     0.732958       -0.789308       -0.790150    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16731806     iterations=    12 aa    -0.946917         1.02542         2.82824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04048084     iterations=    15 aa     0.643009        -1.10028        -2.06492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71522315     iterations=     7 aa     -2.33175       -0.374108         1.04042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46438524     iterations=    14 aa     0.822623       -0.668731       -0.537817    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.21708213     iterations=     8 aa    -0.369595       -0.814824        0.643965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30202237     iterations=    13 aa     0.335420       -0.744503        0.585239    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17064522     iterations=     6 aa     -1.53385         1.15704        0.800921    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21708213     iterations=     9 aa      2.11557        0.899000       -0.418727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46438524     iterations=    14 aa     0.770040       -0.742350       -0.690469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73482324     iterations=    15 aa     -1.12375       -0.694927         2.40497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73482324     iterations=     8 aa     -1.09241       -0.284589E-01     1.48815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25499460     iterations=     8 aa      1.35920        -1.19295       -0.329376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15400371     iterations=     8 aa     -1.70751       -0.518437         2.17818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16731806     iterations=     7 aa      1.04278       -0.315511        -1.89553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24398794     iterations=     9 aa    -0.973854        -1.11389        -1.14983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30202237     iterations=    15 aa      2.64148        0.816625        -1.15540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20044371     iterations=     8 aa    -0.367603         1.51179       -0.269441E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21708213     iterations=    12 aa      2.42069       -0.977443E-01   -0.847561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.16731806     iterations=    12 aa     0.923606        0.233073       -0.911084    
guidesymopt> BEST orientation guidesym value     -21.21708213     for aa    -0.3695950504       -0.8148242753        0.6439648834     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7446858     RMS=    0.7061599298E-02
guidesymcheck> mean and sd:         0.3680246267        0.2717804933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.3016589375        1.3016589375       -3.3094871654
guidesymcheck> mean and sd:         0.3660341348        0.2585759071 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66337 E=    -120.744831373840     steps=   61 RMS= 0.58173E-02 Markov E=    -120.744685808118     t=     3999.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66338 E=    -119.878554845551     steps=   97 RMS= 0.70803E-02 Markov E=    -120.744831373840     t=     3999.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66339 E=    -120.507312012791     steps=  124 RMS= 0.69795E-02 Markov E=    -120.744831373840     t=     4000.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66340 E=    -119.058365379306     steps=   99 RMS= 0.65083E-02 Markov E=    -120.744831373840     t=     4000.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66341 E=    -120.300891538284     steps=   75 RMS= 0.73484E-02 Markov E=    -120.744831373840     t=     4000.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66342 E=    -118.953402565640     steps=   62 RMS= 0.71927E-02 Markov E=    -120.744831373840     t=     4000.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66343 E=    -120.744454699998     steps=   66 RMS= 0.64318E-02 Markov E=    -120.744831373840     t=     4000.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66344 E=    -120.036679541646     steps=   90 RMS= 0.73382E-02 Markov E=    -120.744454699998     t=     4000.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66345 E=    -119.906999233955     steps=   94 RMS= 0.77812E-02 Markov E=    -120.744454699998     t=     4000.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66346 E=    -120.983240789853     steps=   86 RMS= 0.70393E-02 Markov E=    -120.744454699998     t=     4000.3
guidesymopt> initial guidesym value for identity orientation=    -20.18456746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22647577    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22912000     iterations=    10 aa    -0.658867       -0.760313        -1.86961    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20163964     iterations=    14 aa     -1.01975        0.254031        -1.88387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79125551     iterations=    18 aa      1.00996       -0.243574        -1.76259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79125551     iterations=     9 aa     0.573780        -2.44849         1.06862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06021591     iterations=    15 aa      1.44121       -0.931137         1.18254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22177953     iterations=     9 aa    -0.130997       -0.834255E-01   -0.342659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79125551     iterations=    11 aa     0.380212        0.841185        0.797100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58821226     iterations=    15 aa      1.06654         1.06961         2.82566    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79125551     iterations=    16 aa     -2.21210         1.43060        -1.21828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32716138     iterations=    12 aa     -1.05138         1.25898        -1.47454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91157548     iterations=    10 aa      2.38475        0.158027        0.509068    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32716138     iterations=    11 aa      1.64538        0.424871        0.305879    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79125551     iterations=     8 aa     0.964670        0.365071E-01    -1.26211    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22912000     iterations=    17 aa     0.732630       -0.542088         1.20100    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.20163964     iterations=    10 aa     -1.02391        0.486428        -2.23892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23082672     iterations=    11 aa      1.38045         1.32085        -1.09125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32716138     iterations=    11 aa      1.55250        0.756251        0.603567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55373448     iterations=     7 aa    -0.781079        0.549661        0.287805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04699024     iterations=     7 aa     -1.26290        0.471288        0.220674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55373448     iterations=    14 aa      1.35708        -1.72421       -0.152025    
guidesymopt> BEST orientation guidesym value     -21.20163964     for aa     -1.019747589        0.2540314523        -1.883872285     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9832408     RMS=    0.7039260424E-02
guidesymcheck> mean and sd:         0.3716787903        0.3043119029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.3073087898        1.3073087898       -3.3068261026
guidesymcheck> mean and sd:         0.3633042141        0.2844536262 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66347 E=    -119.096535162244     steps=   82 RMS= 0.64903E-02 Markov E=    -120.983240789853     t=     4000.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66348 E=    -120.089137948340     steps=   56 RMS= 0.75349E-02 Markov E=    -120.983240789853     t=     4000.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66349 E=    -118.956968348126     steps=  121 RMS= 0.65253E-02 Markov E=    -120.983240789853     t=     4000.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66350 E=    -120.324665298061     steps=   78 RMS= 0.57990E-02 Markov E=    -120.983240789853     t=     4000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66351 E=    -119.521229297570     steps=  152 RMS= 0.78748E-02 Markov E=    -120.983240789853     t=     4000.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66352 E=    -120.980408309093     steps=   79 RMS= 0.74970E-02 Markov E=    -120.983240789853     t=     4000.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66353 E=    -120.827760850694     steps=   68 RMS= 0.72261E-02 Markov E=    -120.980408309093     t=     4000.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66354 E=    -120.226240963151     steps=   77 RMS= 0.72300E-02 Markov E=    -120.980408309093     t=     4000.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66355 E=    -120.080039650257     steps=   71 RMS= 0.70731E-02 Markov E=    -120.980408309093     t=     4000.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66356 E=    -120.516947495418     steps=  105 RMS= 0.71460E-02 Markov E=    -120.980408309093     t=     4000.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66357 E=    -119.528835330577     steps=   99 RMS= 0.56371E-02 Markov E=    -120.980408309093     t=     4000.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66358 E=    -120.982954179452     steps=  100 RMS= 0.47891E-02 Markov E=    -120.980408309093     t=     4001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66359 E=    -119.249896086761     steps=   80 RMS= 0.58790E-02 Markov E=    -120.982954179452     t=     4001.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66360 E=    -120.981451147142     steps=   70 RMS= 0.68400E-02 Markov E=    -120.982954179452     t=     4001.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66361 E=    -117.117196859303     steps=  103 RMS= 0.67789E-02 Markov E=    -120.981451147142     t=     4001.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66362 E=    -120.982318513483     steps=  100 RMS= 0.66567E-02 Markov E=    -120.981451147142     t=     4001.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66363 E=    -120.373119746002     steps=  119 RMS= 0.43341E-02 Markov E=    -120.982318513483     t=     4001.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66364 E=    -120.981689963215     steps=   58 RMS= 0.62348E-02 Markov E=    -120.982318513483     t=     4001.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66365 E=    -120.794245874609     steps=   56 RMS= 0.56104E-02 Markov E=    -120.981689963215     t=     4001.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66366 E=    -120.686691025672     steps=  161 RMS= 0.72217E-02 Markov E=    -120.981689963215     t=     4001.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66367 E=    -120.239858486908     steps=  107 RMS= 0.60996E-02 Markov E=    -120.981689963215     t=     4001.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66368 E=    -120.186201337990     steps=  100 RMS= 0.48299E-02 Markov E=    -120.981689963215     t=     4001.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66369 E=    -120.981372501196     steps=   48 RMS= 0.78204E-02 Markov E=    -120.981689963215     t=     4001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66370 E=    -119.991349046735     steps=   94 RMS= 0.67673E-02 Markov E=    -120.981372501196     t=     4001.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66371 E=    -120.981101701766     steps=   54 RMS= 0.65540E-02 Markov E=    -120.981372501196     t=     4001.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66372 E=    -120.166059717985     steps=   75 RMS= 0.41894E-02 Markov E=    -120.981101701766     t=     4001.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66373 E=    -120.000360329950     steps=  112 RMS= 0.68781E-02 Markov E=    -120.981101701766     t=     4001.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66374 E=    -120.478647886352     steps=   66 RMS= 0.69074E-02 Markov E=    -120.981101701766     t=     4001.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66375 E=    -120.904348582320     steps=   59 RMS= 0.65455E-02 Markov E=    -120.981101701766     t=     4001.9
guidesymopt> initial guidesym value for identity orientation=    -20.30175159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34083475    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78969941     iterations=    12 aa     -3.19545       -0.652953        -1.62268    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87161725     iterations=    21 aa     0.818527        0.622515        0.672918E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09462669     iterations=    10 aa     -1.24697         1.29871       -0.485215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17799690     iterations=    10 aa     0.505345        -2.82842        0.801548    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34083475     iterations=     7 aa      1.40509        -2.73898        0.722658E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11421431     iterations=    13 aa     0.766665        -1.00711         2.67216    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11421431     iterations=    12 aa    -0.340990         2.44482        0.950514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87161725     iterations=    15 aa    -0.592657E-01    -2.31851         1.05146    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25694667     iterations=     9 aa    -0.222150         1.65810         1.41168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34083475     iterations=    12 aa      3.10869        0.606139        0.115621    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11421431     iterations=     9 aa      1.70864        -2.40588        -1.37774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78969941     iterations=    12 aa      1.82613        -1.08105        0.375083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46386143     iterations=    11 aa    -0.457529E-01     1.17274        0.899525    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30455211     iterations=    24 aa      3.04889       -0.709694        0.458943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87161725     iterations=    13 aa     0.136785         1.14007         1.51158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11421431     iterations=    11 aa    -0.621293       -0.624419        0.655174E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11421431     iterations=    13 aa     0.627949        -1.02568         2.49964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26068571     iterations=     8 aa    -0.611223        -1.06651         1.66512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87161725     iterations=    20 aa    -0.801278         1.27128         2.65761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78969941     iterations=    17 aa     -2.67462        -1.31219        -1.64897    
guidesymopt> BEST orientation guidesym value     -21.11421431     for aa     0.6279493223        -1.025680208         2.499637488     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9043486     RMS=    0.6545530298E-02
guidesymcheck> mean and sd:         0.3908401580        0.2978382119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2991825605        1.2991825605       -3.5574488312
guidesymcheck> mean and sd:         0.4001727394        0.3059273262 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.3628479215        2.4689825495       -3.2053135329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66376 E=    -120.809360011144     steps=   73 RMS= 0.71843E-02 Markov E=    -120.904348582320     t=     4001.9
guidesymopt> initial guidesym value for identity orientation=    -20.43766454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64534328    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97891314     iterations=    11 aa      2.25511       -0.181759        0.835299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49255368     iterations=     9 aa     0.512250         2.10317         1.90494    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64094267     iterations=    11 aa    -0.507941       -0.925711        -1.53759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64534328     iterations=    10 aa      1.28389       -0.671629        -2.56851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31711175     iterations=    11 aa     -1.80162       -0.275373        -1.73046    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10609417     iterations=    11 aa    -0.531679        -2.17596        0.790376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52158994     iterations=     8 aa    -0.124659         1.74872        0.128893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49255368     iterations=     9 aa      1.66955        0.246120        0.287778    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93444707     iterations=    16 aa     -1.85552         1.10465        0.242043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97891314     iterations=     9 aa    -0.898348        0.486138        0.585965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93444707     iterations=    25 aa    -0.778033        -1.14335        -2.52768    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28085649     iterations=    11 aa     -1.47884         2.26419         1.35850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20097776     iterations=    19 aa     0.414407        0.850162        0.710367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10609417     iterations=    17 aa    -0.594679         1.24296         2.43911    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93444707     iterations=    14 aa     -2.30803       -0.618215         1.09310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64094267     iterations=     9 aa     0.664907         2.18953       -0.689242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49255368     iterations=    10 aa    -0.255718E-01     2.39559         2.14525    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28085649     iterations=    13 aa      2.30642        0.736531E-01   -0.729803    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33793653     iterations=     7 aa      2.42377        0.309027       -0.167105    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31711175     iterations=     8 aa     -2.02092        0.823579         2.06866    
guidesymopt> BEST orientation guidesym value     -21.28085649     for aa     -1.478841848         2.264185950         1.358500555     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8093600     RMS=    0.7184285311E-02
guidesymcheck> mean and sd:         0.3659462199        0.2908634111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.2508333226        1.2508333226       -3.2864942762
guidesymcheck> mean and sd:         0.3567770559        0.2819029515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66377 E=    -120.869452516124     steps=   65 RMS= 0.75396E-02 Markov E=    -120.809360011144     t=     4002.0
guidesymopt> initial guidesym value for identity orientation=    -20.31025890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07491276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99079139     iterations=    15 aa     -2.22973         1.32406        -1.23231    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89116771     iterations=    16 aa     0.778410        -2.01552       -0.473552    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89116771     iterations=    14 aa    -0.865504        -2.27455        -1.23193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89116771     iterations=    10 aa    -0.898585        0.506013        0.520984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28516507     iterations=     9 aa    -0.782476       -0.716001         2.23887    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46590210     iterations=    26 aa     -1.89058        0.813646         1.62625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37158585     iterations=    10 aa    -0.134656       -0.692577E-01   -0.559709E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89116771     iterations=    12 aa      1.24486        -1.72620       -0.174320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99079139     iterations=    11 aa     0.931274        0.231962       -0.895561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89116771     iterations=    13 aa    -0.665207        0.771734       -0.110619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90584374     iterations=    11 aa      1.12327        0.498762         2.06876    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07491276     iterations=    11 aa    -0.397445         1.27251         2.23008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59413276     iterations=     9 aa    -0.548463       -0.909592        -1.52853    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99079139     iterations=    20 aa      1.02721       -0.659526        -2.35865    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.43329079     iterations=    20 aa      2.24484        -1.20846        -1.20944    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34334841     iterations=    17 aa    -0.545584        -1.12124         1.76973    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.43329079     iterations=    10 aa    -0.603775       -0.722970        0.292291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90584374     iterations=    15 aa      2.48131         1.66547        -1.57068    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07491276     iterations=    16 aa     0.941166        0.440459       -0.325163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89116771     iterations=    11 aa    -0.601476        0.825622       -0.259760    
guidesymopt> BEST orientation guidesym value     -21.43329079     for aa      2.244842720        -1.208459106        -1.209442616     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8694525     RMS=    0.7539635150E-02
guidesymcheck> mean and sd:         0.3498999720        0.3198211142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.4738186223        1.4738186223       -3.3244739369
guidesymcheck> mean and sd:         0.3322558668        0.2882083137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66378 E=    -120.871210200129     steps=   81 RMS= 0.66649E-02 Markov E=    -120.869452516124     t=     4002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66379 E=    -120.462787399769     steps=   83 RMS= 0.51164E-02 Markov E=    -120.871210200129     t=     4002.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66380 E=    -120.867522942232     steps=   78 RMS= 0.71762E-02 Markov E=    -120.871210200129     t=     4002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66381 E=    -120.868247920391     steps=   85 RMS= 0.76458E-02 Markov E=    -120.867522942232     t=     4002.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66382 E=    -120.386177124750     steps=  146 RMS= 0.66527E-02 Markov E=    -120.868247920391     t=     4002.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66383 E=    -120.498922699679     steps=   75 RMS= 0.74694E-02 Markov E=    -120.868247920391     t=     4002.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66384 E=    -120.750318736489     steps=  104 RMS= 0.57574E-02 Markov E=    -120.868247920391     t=     4002.4
guidesymopt> initial guidesym value for identity orientation=    -20.40566876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07034785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05601713     iterations=    11 aa     -1.83731        -1.87447        -1.57742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05601713     iterations=    10 aa    -0.959142        0.546073        0.601468    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32358080     iterations=    13 aa     0.670702         1.66077        0.213386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37783183     iterations=     7 aa    -0.533909E-01    0.264534         1.10751    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07887480     iterations=     8 aa      2.21903         1.85579        -1.54783    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07887480     iterations=    15 aa     0.890809       -0.457784        0.463250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23446622     iterations=     9 aa     0.678440E-01     2.03134         1.39630    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.42829153     iterations=     9 aa     -1.01679       -0.498126E-01    -1.25083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05601713     iterations=    22 aa      2.26506        0.837253         1.35995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66451565     iterations=     8 aa      1.72186       -0.495424         1.99882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05601713     iterations=    13 aa      2.26287        0.858829         1.36752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57397037     iterations=    14 aa     -2.63501       -0.433899         1.37554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07034785     iterations=    11 aa      1.14207       -0.371531        -1.66420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66451565     iterations=    16 aa     -1.00140        -1.15721        -1.20089    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07034785     iterations=    18 aa    -0.742260         1.29779         2.57426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45973512     iterations=     9 aa    -0.715936E-01   -0.521655E-01    -1.87118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07034785     iterations=    11 aa     -2.16129        0.877905        -1.13526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66451565     iterations=     7 aa      1.59896         1.12748        -1.38961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45542019     iterations=    11 aa     -1.73336        -1.74409         2.08211    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42829153     iterations=     8 aa     0.379749         2.26823        0.736345    
guidesymopt> BEST orientation guidesym value     -21.42829153     for aa     -1.016789815       -0.4981264950E-01    -1.250827179     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7503187     RMS=    0.5757402764E-02
guidesymcheck> mean and sd:         0.3422179091        0.2924031825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2895153831        1.2895153831       -3.1085554776
guidesymcheck> mean and sd:         0.3618474762        0.3300720906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4510986004        2.7406139836       -3.1085554776
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66385 E=    -119.092922063880     steps=   69 RMS= 0.75656E-02 Markov E=    -120.750318736489     t=     4002.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66386 E=    -119.708473606243     steps=  134 RMS= 0.77239E-02 Markov E=    -120.750318736489     t=     4002.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66387 E=    -119.477588976424     steps=  117 RMS= 0.78551E-02 Markov E=    -120.750318736489     t=     4002.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66388 E=    -120.312315755027     steps=   70 RMS= 0.56589E-02 Markov E=    -120.750318736489     t=     4002.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66389 E=    -120.000180780939     steps=  146 RMS= 0.65572E-02 Markov E=    -120.750318736489     t=     4002.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66390 E=    -120.051831357461     steps=  111 RMS= 0.64155E-02 Markov E=    -120.750318736489     t=     4002.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66391 E=    -119.646396697057     steps=   86 RMS= 0.57538E-02 Markov E=    -120.750318736489     t=     4002.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66392 E=    -119.036849250915     steps=  167 RMS= 0.79572E-02 Markov E=    -120.750318736489     t=     4003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66393 E=    -119.879422983152     steps=  106 RMS= 0.72728E-02 Markov E=    -120.750318736489     t=     4003.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66394 E=    -120.748605208364     steps=   60 RMS= 0.65756E-02 Markov E=    -120.750318736489     t=     4003.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66395 E=    -119.792999937605     steps=  118 RMS= 0.71192E-02 Markov E=    -120.748605208364     t=     4003.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66396 E=    -120.352355304917     steps=   67 RMS= 0.61832E-02 Markov E=    -120.748605208364     t=     4003.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66397 E=    -120.746840556511     steps=   93 RMS= 0.77622E-02 Markov E=    -120.748605208364     t=     4003.2
guidesymopt> initial guidesym value for identity orientation=    -20.42223969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50843384    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01859675     iterations=    13 aa     -1.26691       -0.418292         2.05074    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01859675     iterations=    14 aa    -0.579321        -2.22211        -1.14035    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12532657     iterations=     7 aa    -0.348995        -1.16356        -2.03407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.46804759     iterations=    13 aa    -0.626917       -0.697098        0.211109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07355306     iterations=    12 aa     -2.02814       -0.611053       -0.383889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01859675     iterations=    13 aa     0.959283        -1.84434       -0.303767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01859675     iterations=    19 aa    -0.710043        0.809443       -0.121179E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.46804759     iterations=    14 aa      1.28130         1.81032        0.256024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50843384     iterations=    10 aa    -0.550379E-01   -0.798987E-01   -0.986179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51137560     iterations=     6 aa     -2.04953        0.509235        -2.25235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54594794     iterations=    23 aa     0.881792         1.47350        -1.19021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26251144     iterations=    17 aa    -0.975200       -0.968490        0.462686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12532657     iterations=    12 aa     0.649681       -0.749914       -0.225866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51137560     iterations=     8 aa     -1.50173         1.25887         1.67868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50843384     iterations=    12 aa     0.938913         2.90214       -0.286786E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01859675     iterations=     6 aa     -1.21512       -0.467483E-01     1.57254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01859675     iterations=    12 aa    -0.471445        0.982447       -0.503175    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12532657     iterations=    14 aa     0.863259       -0.498181        0.385504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07355306     iterations=    10 aa     0.988559        -1.08884        -2.52849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34198633     iterations=     7 aa     0.293542       -0.185097        0.608694    
guidesymopt> BEST orientation guidesym value     -21.46804759     for aa      1.281299304         1.810319023        0.2560244169     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7468406     RMS=    0.7762166484E-02
guidesymcheck> mean and sd:         0.3627302458        0.3255844342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5067262732        1.5067262732       -3.1218471408
guidesymcheck> mean and sd:         0.3466316680        0.2894166621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.2174514504        2.7241777236       -3.1218471408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66398 E=    -119.521909760208     steps=   97 RMS= 0.59979E-02 Markov E=    -120.746840556511     t=     4003.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66399 E=    -120.749263434574     steps=   57 RMS= 0.58981E-02 Markov E=    -120.746840556511     t=     4003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66400 E=    -120.749173279463     steps=   56 RMS= 0.64769E-02 Markov E=    -120.749263434574     t=     4003.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66401 E=    -120.712747399810     steps=   57 RMS= 0.75303E-02 Markov E=    -120.749173279463     t=     4003.4
guidesymopt> initial guidesym value for identity orientation=    -20.18631362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91737402    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27813239     iterations=    10 aa    -0.535504E-01    -1.02898         1.46577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24905055     iterations=    12 aa     -1.61198         1.77829         1.62049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20946179     iterations=    14 aa    -0.213713        0.234281         1.96057    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84955614     iterations=    24 aa     0.399192        0.835923        0.740724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91737402     iterations=     6 aa      1.00717        -1.04694        -2.47649    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91737402     iterations=    12 aa    -0.574004E-01     1.23176         1.79956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91737402     iterations=     9 aa    -0.839822         1.29726         2.66531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88273965     iterations=    12 aa     -2.14055        -1.39005         1.34858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21413717     iterations=    10 aa     0.725776        -1.84339        -1.59032    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27813239     iterations=     7 aa      2.00845        -1.84188        -1.36162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88273965     iterations=     8 aa      1.03502       -0.183899         1.00493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29656678     iterations=     9 aa      1.70070       -0.515460        -1.70361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24905055     iterations=     7 aa      2.16540       -0.613453E-01    -1.24535    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27813239     iterations=     7 aa      1.71235         1.39814       -0.418813E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20946179     iterations=     9 aa     0.224259        0.180391        -1.28339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18042854     iterations=     9 aa     0.519809         1.45770        -1.48525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32846031     iterations=    12 aa    -0.499448        -1.18007         1.88679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20946179     iterations=    11 aa     0.106225        0.247595       -0.313484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42633120     iterations=     5 aa    -0.868512        -1.44350        -1.19026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84955614     iterations=     8 aa    -0.529794        -2.26166        0.649121    
guidesymopt> BEST orientation guidesym value     -21.27813239     for aa    -0.5355038042E-01    -1.028975735         1.465771014     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7127474     RMS=    0.7530344247E-02
guidesymcheck> mean and sd:         0.3513967358        0.2856330348 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3619846791        0.3050973323 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66402 E=    -119.676125514841     steps=   63 RMS= 0.75379E-02 Markov E=    -120.712747399810     t=     4003.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66403 E=    -120.678010362525     steps=   92 RMS= 0.59521E-02 Markov E=    -120.712747399810     t=     4003.6
guidesymopt> initial guidesym value for identity orientation=    -20.17322438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92983946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25933243     iterations=    13 aa     0.288729E-01   -0.102960        0.890689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35567078     iterations=    20 aa     -1.11511        0.881745E-01     2.35005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83984024     iterations=    12 aa    -0.787373         2.03851       -0.556931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74709974     iterations=    18 aa      2.30171        0.390391         1.10401    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32526810     iterations=    14 aa      1.99404        0.983642       -0.298492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12068966     iterations=    12 aa    -0.702829        -1.21549         2.06946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19512853     iterations=    12 aa    -0.167281        0.263462         1.59070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92983946     iterations=    15 aa     -2.20463        0.496033       -0.980451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74709974     iterations=    11 aa     -1.20689       -0.502957         2.14453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19512853     iterations=    11 aa      1.99443        -2.19319        0.345297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45077217     iterations=    14 aa     -1.32568         1.05843         1.03253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92983946     iterations=    11 aa     0.614545        0.874809        0.604734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83984024     iterations=    17 aa     -1.95428        0.900470        0.340627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74709974     iterations=     8 aa    -0.814737        0.644469        0.258420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92983946     iterations=    14 aa     -1.90571       -0.880198       -0.231740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21077478     iterations=    10 aa    -0.414841E-01   -0.507777         2.33879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92983946     iterations=    21 aa     -1.81461         1.85554        -1.48782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83984024     iterations=     8 aa      1.87659         2.03613        -1.52875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29221916     iterations=     6 aa     -2.42213        0.233891        0.201011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83984024     iterations=     9 aa    -0.594889         2.12724       -0.663978    
guidesymopt> BEST orientation guidesym value     -21.32526810     for aa      1.994042580        0.9836417182       -0.2984923483     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6780104     RMS=    0.5952084428E-02
guidesymcheck> mean and sd:         0.3491386273        0.3097593001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.3965509602        1.3965509602       -3.2691415005
guidesymcheck> mean and sd:         0.3391680881        0.2895668488 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66404 E=    -120.850735158811     steps=  121 RMS= 0.59887E-02 Markov E=    -120.678010362525     t=     4003.7
guidesymopt> initial guidesym value for identity orientation=    -20.28331094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97545480    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01447192     iterations=    16 aa      2.21366        -1.26434        -1.21017    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75141211     iterations=     9 aa     -1.40767        -2.11623        -1.42697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35868357     iterations=     9 aa     -1.81985         1.01830         1.92956    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01447192     iterations=    16 aa    -0.958015        0.945047        -2.64028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26304832     iterations=    12 aa    -0.406025        0.280568E-01     1.00635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81357217     iterations=     9 aa    -0.600497        -1.06433        -1.90243    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01447192     iterations=    15 aa     -1.04134        0.540235        -2.13071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39205790     iterations=    14 aa     -2.14719        0.524633E-01    -2.30254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24280476     iterations=     8 aa      1.52450        -1.69800         1.86630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97545480     iterations=    15 aa      1.03120       -0.103245E-01    -1.02250    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01447192     iterations=    21 aa      1.57207        -2.44021        -1.46152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73874311     iterations=    14 aa     0.948359       -0.316902        0.791094    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81357217     iterations=    11 aa     0.573909         2.19694       -0.914944    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01447192     iterations=     7 aa    -0.294386E-01    -1.05321         1.56160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39205790     iterations=    15 aa      2.22827        0.110262        -2.07613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75141211     iterations=    25 aa     0.795079         1.16127        -2.38526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75141211     iterations=    11 aa    -0.415304        0.982210       -0.643497    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32924266     iterations=     7 aa    -0.324599        -1.02394       -0.287540E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01447192     iterations=    12 aa     -1.05017        0.405638        -1.93752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27994712     iterations=     7 aa     0.402456         2.72061        -1.25441    
guidesymopt> BEST orientation guidesym value     -21.01447192     for aa    -0.2943857698E-01    -1.053213990         1.561604411     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8507352     RMS=    0.5988657336E-02
guidesymcheck> mean and sd:         0.4110902663        0.3288270281 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4211018743        0.3468716638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4864934398        2.6328175564       -2.6598726914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66405 E=    -119.278490728500     steps=   93 RMS= 0.61843E-02 Markov E=    -120.850735158811     t=     4003.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66406 E=    -120.803346743225     steps=   61 RMS= 0.71358E-02 Markov E=    -120.850735158811     t=     4003.8
guidesymopt> initial guidesym value for identity orientation=    -20.35904113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07972406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86093485     iterations=    13 aa     -2.34334        -1.38371         1.53604    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07972406     iterations=    14 aa      1.24354        -2.40206         1.44597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81443796     iterations=    13 aa      2.24370         1.68389         1.23581    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19918752     iterations=    12 aa      1.80948         1.03919         1.36153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59428323     iterations=     8 aa    -0.380498       -0.822663        -2.22453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86093485     iterations=     9 aa    -0.577571         2.05139       -0.327711    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07972406     iterations=    13 aa    -0.235907        -2.34083        0.998980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81443796     iterations=    10 aa    -0.648769        0.527519        0.282533    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07972406     iterations=    15 aa    -0.752689        -2.13331        0.758097    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07972406     iterations=    16 aa    -0.954043        -2.01820        0.648644    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86093485     iterations=    10 aa     0.833286       -0.638063        0.667063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26434148     iterations=     8 aa    -0.907501         1.45316         1.98946    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.14274912     iterations=    10 aa     -1.03216        0.359258E-01    -1.33434    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76577384     iterations=    12 aa      2.02703       -0.761788        0.564425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.07972406     iterations=    14 aa     -2.14486         1.09086        -1.10430    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07972406     iterations=    12 aa     0.882629        -1.06175        -2.55063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32281734     iterations=     6 aa     -1.98812       -0.372541        -2.01490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07972406     iterations=    11 aa     -2.01668       -0.787118       -0.212921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77991572     iterations=    14 aa     -2.18555        -1.37039         1.33428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86093485     iterations=     8 aa     0.498220         2.19796       -0.888616    
guidesymopt> BEST orientation guidesym value     -21.14274912     for aa     -1.032163582        0.3592583813E-01    -1.334343201     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8033467     RMS=    0.7135838574E-02
guidesymcheck> mean and sd:         0.4010515880        0.3384485666 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3945814145        0.3318364844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4034256731        2.6988911284       -2.7367556866
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66407 E=    -118.756416239109     steps=   89 RMS= 0.73750E-02 Markov E=    -120.803346743225     t=     4003.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66408 E=    -119.791662069200     steps=  118 RMS= 0.53572E-02 Markov E=    -120.803346743225     t=     4004.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66409 E=    -120.030814497962     steps=   83 RMS= 0.68773E-02 Markov E=    -120.803346743225     t=     4004.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66410 E=    -119.879368604342     steps=  173 RMS= 0.57426E-02 Markov E=    -120.803346743225     t=     4004.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66411 E=    -120.850431903760     steps=   87 RMS= 0.71301E-02 Markov E=    -120.803346743225     t=     4004.2
guidesymopt> initial guidesym value for identity orientation=    -20.36853713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06103968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86322016     iterations=    10 aa     -1.36393         1.60342        0.193514    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20747408     iterations=    20 aa    -0.996692       -0.698477E-01    -1.16714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50738837     iterations=    10 aa     -1.55025        0.292739       -0.573244E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55710147     iterations=     7 aa     -2.10498       -0.622101        -1.01484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22736678     iterations=     8 aa     -1.39652        -1.70541         1.28888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29540307     iterations=    10 aa      1.32053         1.70294         1.05845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86322016     iterations=     7 aa     0.186200        -1.04813       -0.667414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21904923     iterations=     8 aa    -0.763222E-01   -0.472136        -2.42780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59409492     iterations=     8 aa     0.117327        0.125508        -1.88317    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33170308     iterations=     7 aa      1.54048        0.913683        -1.12775    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47364886     iterations=     8 aa    -0.788466         2.08517        0.410312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50738837     iterations=    13 aa    -0.574446         1.77936        -1.66255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22736678     iterations=     8 aa     0.896031         1.08464         1.76452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06103968     iterations=    11 aa     -1.40943        -1.60400        0.301481    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99567024     iterations=    11 aa     0.126470        -2.14884       -0.816397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73129015     iterations=    10 aa     -2.27294        0.112276        0.793598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74330488     iterations=    13 aa    -0.785341E-01    -2.42593       -0.753614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.06103968     iterations=    10 aa     -1.38776        -1.62501        0.318028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31292090     iterations=    10 aa    -0.974584         1.50863       -0.186816    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20747408     iterations=     9 aa    -0.199985         2.40487        0.994718    
guidesymopt> BEST orientation guidesym value     -21.20747408     for aa    -0.1999850301         2.404873910        0.9947179074     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8504319     RMS=    0.7130136431E-02
guidesymcheck> mean and sd:         0.3856345404        0.3397810419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.4458518698        1.4458518698       -2.7130367799
guidesymcheck> mean and sd:         0.3755221689        0.3310199064 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4103155033        2.8561673731       -2.7130367799
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66412 E=    -120.049499173815     steps=  129 RMS= 0.79296E-02 Markov E=    -120.850431903760     t=     4004.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66413 E=    -120.851626073586     steps=   68 RMS= 0.59210E-02 Markov E=    -120.850431903760     t=     4004.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66414 E=    -120.238322269807     steps=  108 RMS= 0.72860E-02 Markov E=    -120.851626073586     t=     4004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66415 E=    -119.059082167300     steps=  130 RMS= 0.59318E-02 Markov E=    -120.851626073586     t=     4004.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66416 E=    -120.472533521235     steps=   68 RMS= 0.71273E-02 Markov E=    -120.851626073586     t=     4004.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66417 E=    -119.246105624240     steps=   82 RMS= 0.65422E-02 Markov E=    -120.851626073586     t=     4004.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66418 E=    -120.657005921571     steps=  110 RMS= 0.70964E-02 Markov E=    -120.851626073586     t=     4004.6
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66419 E=    -119.960282813077     steps=   82 RMS= 0.69109E-02 Markov E=    -120.851626073586     t=     4004.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66420 E=    -119.668747959892     steps=   91 RMS= 0.65162E-02 Markov E=    -120.851626073586     t=     4004.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66421 E=    -119.143574673923     steps=  118 RMS= 0.78169E-02 Markov E=    -120.851626073586     t=     4004.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66422 E=    -119.521048381172     steps=   73 RMS= 0.77961E-02 Markov E=    -120.851626073586     t=     4004.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66423 E=    -118.765303635758     steps=  155 RMS= 0.46816E-02 Markov E=    -120.851626073586     t=     4004.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66424 E=    -120.849082261868     steps=   72 RMS= 0.79726E-02 Markov E=    -120.851626073586     t=     4004.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66425 E=    -120.289178259004     steps=  125 RMS= 0.68336E-02 Markov E=    -120.849082261868     t=     4005.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66426 E=    -119.566709291664     steps=   83 RMS= 0.59631E-02 Markov E=    -120.849082261868     t=     4005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66427 E=    -120.408939734109     steps=  108 RMS= 0.63526E-02 Markov E=    -120.849082261868     t=     4005.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66428 E=    -119.177218511422     steps=   81 RMS= 0.67041E-02 Markov E=    -120.849082261868     t=     4005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66429 E=    -120.002161436025     steps=   81 RMS= 0.70221E-02 Markov E=    -120.849082261868     t=     4005.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66430 E=    -120.850356008686     steps=  101 RMS= 0.69738E-02 Markov E=    -120.849082261868     t=     4005.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66431 E=    -119.848633870268     steps=   63 RMS= 0.70942E-02 Markov E=    -120.850356008686     t=     4005.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66432 E=    -120.720447635768     steps=   98 RMS= 0.78529E-02 Markov E=    -120.850356008686     t=     4005.4
guidesymopt> initial guidesym value for identity orientation=    -20.27579266    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09947122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05289086     iterations=    12 aa     0.199251         3.06357       -0.566796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08706458     iterations=     7 aa    -0.755663        -2.33609         1.58481    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09947122     iterations=     7 aa     -1.01574        0.636130E-01    -1.44246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31508580     iterations=    10 aa      1.27797        0.662472       -0.626963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81579872     iterations=     7 aa     -1.44060         1.59787       -0.110576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33920438     iterations=    12 aa     0.700103        -1.39121        0.719962    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09947122     iterations=    14 aa      1.01103         2.01213        0.421054    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09947122     iterations=    10 aa    -0.656541       -0.649571        0.111933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33920438     iterations=     9 aa      1.58241         1.00466        -1.50811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75467222     iterations=    16 aa      1.87730         1.77138        -1.46131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66459579     iterations=    14 aa      1.06436        -1.79760        0.217789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75467222     iterations=     8 aa      1.14924       -0.183479         1.49714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66435032     iterations=     8 aa    -0.962458        0.542337        0.615526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30582797     iterations=    11 aa     -3.11550        0.641360E-01    0.153517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32951534     iterations=     8 aa     0.502425E-01    0.107476        -1.46187    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81579872     iterations=    13 aa    -0.822928E-01     2.29416       -0.885220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25694440     iterations=     8 aa     -2.19893         1.17518         1.13000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96440466     iterations=    20 aa      1.01802        0.261257       -0.631413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31508580     iterations=    12 aa     -1.95270        0.278987        -1.41221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32951534     iterations=     9 aa     0.878982        -2.90310       -0.680561E-04
guidesymopt> BEST orientation guidesym value     -21.09947122     for aa      1.011029988         2.012133927        0.4210542462     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7204476     RMS=    0.7852878489E-02
guidesymcheck> mean and sd:         0.4171281668        0.3400531093 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3853444431        0.2924122808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.2921686706        1.5414829602       -3.7364186247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66433 E=    -120.720980280272     steps=   68 RMS= 0.57260E-02 Markov E=    -120.720447635768     t=     4005.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66434 E=    -119.748583375774     steps=  163 RMS= 0.67757E-02 Markov E=    -120.720980280272     t=     4005.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66435 E=    -119.735033391712     steps=   82 RMS= 0.71338E-02 Markov E=    -120.720980280272     t=     4005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66436 E=    -120.134452380362     steps=   92 RMS= 0.62111E-02 Markov E=    -120.720980280272     t=     4005.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66437 E=    -120.188685733003     steps=   84 RMS= 0.74078E-02 Markov E=    -120.720980280272     t=     4005.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66438 E=    -119.655302250475     steps=  144 RMS= 0.73412E-02 Markov E=    -120.720980280272     t=     4005.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66439 E=    -120.850907350640     steps=   74 RMS= 0.60490E-02 Markov E=    -120.720980280272     t=     4005.8
guidesymopt> initial guidesym value for identity orientation=    -20.29523707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93299671    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71369988     iterations=    11 aa    -0.404932         2.09301       -0.455264    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00087167     iterations=     9 aa     -1.17875         2.34497         1.29821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34484078     iterations=     9 aa    -0.364035        0.393615E-01    0.580194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52175926     iterations=     7 aa     -1.18076        -1.65808       -0.250630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49715280     iterations=    17 aa    -0.786700         1.58345        -1.47984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49715280     iterations=     9 aa     -1.31205        -1.10304         1.30294    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78051362     iterations=    14 aa      1.59066        -1.32732        0.187301    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00087167     iterations=    19 aa    -0.494497E-01     2.38197        0.941063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78051362     iterations=    14 aa      1.35455        -1.56052       -0.102315E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37299120     iterations=     6 aa      2.22606         1.99329       -0.175817E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19168121     iterations=    15 aa     0.377333         1.86834         1.16000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67767491     iterations=    12 aa    -0.972964         1.95159       -0.413437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78051362     iterations=     5 aa    -0.498200        0.964143       -0.443706    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00087167     iterations=    13 aa     0.578540         2.21082        0.668025    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00087167     iterations=    10 aa    -0.618154       -0.714774        0.286356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23684891     iterations=    11 aa     -1.33175       -0.460845         1.03941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49612642     iterations=    20 aa     0.748850E-01    0.137478        -1.63952    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49612642     iterations=    17 aa      1.73526        -2.45624        0.606290E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78051362     iterations=    22 aa     -1.08286        0.318813         1.00787    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00087167     iterations=     7 aa      2.30970        0.226449E-01   -0.751035    
guidesymopt> BEST orientation guidesym value     -21.00087167     for aa      2.309697073        0.2264486525E-01   -0.7510348038     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8509074     RMS=    0.6049030663E-02
guidesymcheck> mean and sd:         0.4247028640        0.3535394413 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4198876252        0.3573258042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5144114366        1.7273178152       -3.7470382471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66440 E=    -119.573867344724     steps=   88 RMS= 0.78019E-02 Markov E=    -120.850907350640     t=     4005.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66441 E=    -119.262100764821     steps=  151 RMS= 0.44740E-02 Markov E=    -120.850907350640     t=     4006.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66442 E=    -120.849380638231     steps=   52 RMS= 0.53551E-02 Markov E=    -120.850907350640     t=     4006.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66443 E=    -120.660240852301     steps=   57 RMS= 0.79961E-02 Markov E=    -120.849380638231     t=     4006.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66444 E=    -120.540992684653     steps=  140 RMS= 0.79266E-02 Markov E=    -120.849380638231     t=     4006.1
guidesymopt> initial guidesym value for identity orientation=    -20.49795613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.26903133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46148383     iterations=    11 aa     -2.56411       -0.214724        0.512361    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26903133     iterations=    14 aa      2.12511        0.711340       -0.421334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97947606     iterations=    13 aa      1.25706        0.100471         1.92410    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.26903133     iterations=    11 aa      1.42312         1.69656        0.185936    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97947606     iterations=    11 aa     -1.08595       -0.962709        -2.48099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01351228     iterations=     9 aa     -2.43120        0.531890       -0.939940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54480239     iterations=     9 aa      1.47782         1.04697        -1.45868    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59377888     iterations=     5 aa      2.43934         1.57651        0.409847    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36150033     iterations=     8 aa     -1.51724        -1.52684         1.22705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74063025     iterations=     9 aa      1.11229        0.468827        -1.33963    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26903133     iterations=     7 aa     0.404887        -1.11594         2.20721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59377888     iterations=     9 aa    -0.350513       -0.169173         1.59057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68529042     iterations=    13 aa    -0.480559       -0.752927        -2.38807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38436426     iterations=     8 aa     0.768453         1.47761       -0.291437    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26903133     iterations=    16 aa      1.99390        0.980524       -0.275207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26771633     iterations=    13 aa      1.51965         2.13891        -2.19668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97947606     iterations=    18 aa     0.160471        -1.06528       -0.762182    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99571967     iterations=    14 aa     0.830497         1.21015        -2.36560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99571967     iterations=     9 aa    -0.400620         1.04274       -0.704786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75431983     iterations=     7 aa    -0.979574        -2.03988       -0.972783    
guidesymopt> BEST orientation guidesym value     -21.26903133     for aa      1.423117674         1.696558768        0.1859357404     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5409927     RMS=    0.7926622592E-02
guidesymcheck> mean and sd:         0.4046391815        0.3324279619 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3962855719        0.3310658739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66445 E=    -120.272225560583     steps=   78 RMS= 0.69771E-02 Markov E=    -120.540992684653     t=     4006.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66446 E=    -120.182947529107     steps=   77 RMS= 0.78368E-02 Markov E=    -120.540992684653     t=     4006.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66447 E=    -119.639081180363     steps=  110 RMS= 0.69760E-02 Markov E=    -120.540992684653     t=     4006.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66448 E=    -119.305037392033     steps=  113 RMS= 0.78321E-02 Markov E=    -120.540992684653     t=     4006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66449 E=    -119.361745346906     steps=   92 RMS= 0.68105E-02 Markov E=    -120.540992684653     t=     4006.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66450 E=    -120.433342688110     steps=  112 RMS= 0.69093E-02 Markov E=    -120.540992684653     t=     4006.5
guidesymopt> initial guidesym value for identity orientation=    -20.17425607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09129102    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09129102     iterations=    11 aa    -0.814682       -0.469114       -0.247822    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20528766     iterations=     9 aa     -1.44842         1.31833         1.25243    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39966375     iterations=     9 aa     0.375654       -0.887730       -0.733526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39966375     iterations=    16 aa      1.60068         2.16828        -1.35669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02054343     iterations=     7 aa     -1.10930         2.68777       -0.492524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39966375     iterations=     8 aa      1.06406        0.694522         2.44063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12451648     iterations=     8 aa     0.906198         1.71298         2.18503    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27603586     iterations=    12 aa      2.99647        0.368130       -0.158051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43628605     iterations=     9 aa     -1.28115        -1.66030       -0.325167    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09129102     iterations=    11 aa    -0.972095       -0.123584       -0.978116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53231113     iterations=    11 aa     -2.09654        -1.48151        -1.38078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57496322     iterations=    26 aa     -1.15612        0.989974E-01     1.24562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21047405     iterations=    18 aa     -2.27611        0.683127E-02     1.59099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28940391     iterations=    10 aa     0.425666        -1.05500         1.19362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32457297     iterations=    11 aa     0.490275       -0.925512       -0.986576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20528766     iterations=     8 aa    -0.785580        -1.19357       -0.866237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28940391     iterations=    12 aa    -0.497254         2.08219        0.619500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27603586     iterations=    13 aa     -2.40742         2.01054        0.248191    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26761329     iterations=     9 aa    -0.222718       -0.903133        -1.24668    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09129102     iterations=    16 aa    -0.732262         1.39789        -3.06950    
guidesymopt> BEST orientation guidesym value     -21.09129102     for aa    -0.8146817893       -0.4691141481       -0.2478217128     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4333427     RMS=    0.6909299085E-02
guidesymcheck> mean and sd:         0.4272493471        0.3575787802 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4300653673        0.3690194019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7539236018        3.1311196123       -3.0351431686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66451 E=    -120.107058151619     steps=   74 RMS= 0.66584E-02 Markov E=    -120.433342688110     t=     4006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66452 E=    -118.371319899685     steps=   80 RMS= 0.77038E-02 Markov E=    -120.433342688110     t=     4006.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66453 E=    -120.534970480115     steps=   94 RMS= 0.65799E-02 Markov E=    -120.433342688110     t=     4006.7
guidesymopt> initial guidesym value for identity orientation=    -20.28389414    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16907056    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59667401     iterations=    10 aa     -1.16635       -0.282312         2.20174    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73636151     iterations=    11 aa     -1.73180         1.37520        0.153434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53094256     iterations=    14 aa     0.950926         1.17669        -2.52405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31584119     iterations=    15 aa    -0.943891       -0.118505         1.36149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54825351     iterations=    12 aa      1.29330        0.180855         2.03386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47733417     iterations=    14 aa      1.17672        -1.94815         1.13268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31584119     iterations=    10 aa    -0.733283        0.474251        0.603443E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16907056     iterations=    10 aa    -0.937463       -0.237275       -0.751023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73636151     iterations=    12 aa      1.79881         2.05895        -1.37355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90578058     iterations=    17 aa     0.852432        -1.34659        -2.76463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37326785     iterations=    16 aa      2.33468        -1.75668         1.00162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40031410     iterations=    17 aa     0.150525        0.147378       -0.257467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24117233     iterations=     7 aa      1.71336        -1.38243        -1.82946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54825351     iterations=    14 aa    -0.434220         2.06618       -0.429631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12963075     iterations=     8 aa     0.948654        -1.00545        0.128654E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20377223     iterations=     6 aa      1.27207         1.29589        -2.18400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60585591     iterations=    12 aa      1.35251         2.27907        0.267445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47733417     iterations=    13 aa      1.79972        -1.64718         1.40253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58963151     iterations=     8 aa     0.519409        -2.07956       -0.170489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54825351     iterations=    14 aa    -0.522041        -1.12359        -1.77748    
guidesymopt> BEST orientation guidesym value     -21.16907056     for aa      2.234380033        -1.096222232        -1.135866866     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5349705     RMS=    0.6579868024E-02
guidesymcheck> mean and sd:         0.4039493309        0.3329132578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4516996354        1.4516996354       -3.4426150116
guidesymcheck> mean and sd:         0.4035599911        0.3337879006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4933660149        2.1153704082       -3.3085769539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66454 E=    -119.121608426297     steps=   77 RMS= 0.70582E-02 Markov E=    -120.534970480115     t=     4006.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66455 E=    -119.834821297795     steps=   69 RMS= 0.79907E-02 Markov E=    -120.534970480115     t=     4006.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66456 E=    -119.720718987904     steps=   75 RMS= 0.63472E-02 Markov E=    -120.534970480115     t=     4006.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66457 E=    -119.193277099667     steps=  150 RMS= 0.77773E-02 Markov E=    -120.534970480115     t=     4006.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66458 E=    -120.705259944619     steps=   92 RMS= 0.71958E-02 Markov E=    -120.534970480115     t=     4007.0
guidesymopt> initial guidesym value for identity orientation=    -20.24693210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90678267    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36587895     iterations=     9 aa      1.46333       -0.936232       -0.929236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25743093     iterations=     8 aa      2.06257        0.813728        -1.03038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36587895     iterations=     9 aa     -1.46193       -0.320881        0.269797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90678267     iterations=    13 aa      2.20038        0.269469       -0.662171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26803211     iterations=    14 aa     0.457440        0.980265       -0.123157    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90678267     iterations=    11 aa      1.76356         1.21603       -0.111831    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22565054     iterations=    15 aa      2.68637        -1.41891        0.985466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20082133     iterations=     8 aa    -0.797773E-01    -1.31886       -0.401077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20082133     iterations=     9 aa      1.23009       -0.773682         1.40067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19444040     iterations=     9 aa    -0.285444         1.89634        -1.53828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17578340     iterations=    10 aa     -1.89153         1.63040         1.97076    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12161551     iterations=    15 aa      1.81574         1.78459         1.37053    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12447938     iterations=    10 aa     0.181831        0.398766E-01    -1.11669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17908273     iterations=    12 aa      2.28480       -0.429365        -2.39738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09061003     iterations=     8 aa    -0.281059        0.347479        0.543867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23133648     iterations=     8 aa     -1.91616         1.02506        -1.01690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48244278     iterations=     9 aa     -1.39504        -2.81040         1.49783    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90678267     iterations=    10 aa    -0.430903       -0.938095        0.805161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48244278     iterations=     9 aa     -2.32458        0.153379        0.830939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38911500     iterations=     9 aa      2.01800       -0.617099       -0.548310    
guidesymopt> BEST orientation guidesym value     -20.90678267     for aa      1.763559183         1.216030253       -0.1118309185     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7052599     RMS=    0.7195776482E-02
guidesymcheck> mean and sd:         0.4305946229        0.3373288088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4752403704        1.4752403704       -3.4127495706
guidesymcheck> mean and sd:         0.4359012875        0.3680469583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6038133767        2.3421368131       -3.2434462273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66459 E=    -119.594297522873     steps=  101 RMS= 0.67032E-02 Markov E=    -120.705259944619     t=     4007.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66460 E=    -120.749737455417     steps=  120 RMS= 0.56570E-02 Markov E=    -120.705259944619     t=     4007.1
guidesymopt> initial guidesym value for identity orientation=    -19.98655034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92129798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08280306     iterations=     6 aa     0.761161E-01   -0.311399         2.70687    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38415044     iterations=    18 aa     0.815315        0.252670       -0.880981    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92129798     iterations=    10 aa    -0.393814         2.35493         1.22375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16175306     iterations=    13 aa    -0.263318         1.52011        0.312643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02545610     iterations=     8 aa    -0.130112        0.203997        0.459057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88721085     iterations=    15 aa      2.57153        0.940265        0.447308    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03824744     iterations=     8 aa     -2.79391       -0.864751        0.216774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93835313     iterations=    14 aa     -1.60830       -0.766656        0.822714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56417791     iterations=    15 aa      1.21131        -2.75213        -1.30161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93835313     iterations=    10 aa     0.444563        -1.70918        -1.89396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36255794     iterations=    10 aa     -2.42862        0.102155        0.887105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93999701     iterations=    11 aa    -0.754862        0.443716         1.79090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39644265     iterations=    15 aa      2.53954        0.400671        0.956201    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23971202     iterations=     7 aa      1.23920        0.852474        -2.34411    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30371955     iterations=    19 aa    -0.493787       -0.225910       -0.555490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39644265     iterations=    15 aa      2.38958         1.43915         1.18739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16175306     iterations=    10 aa    -0.371747        -1.57307       -0.320196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86687730     iterations=    11 aa      1.15470       -0.842171       -0.588325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36255794     iterations=    10 aa    -0.453440         2.25641       -0.476598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38415044     iterations=    16 aa     -2.12511       -0.983627       -0.336612    
guidesymopt> BEST orientation guidesym value     -20.92129798     for aa      1.297322233         1.668666495        0.3260673000     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7497375     RMS=    0.5656973639E-02
guidesymcheck> mean and sd:         0.4481178126        0.4110958183 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4420533049        0.4049154575 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66461 E=    -119.458995205114     steps=  114 RMS= 0.73922E-02 Markov E=    -120.749737455417     t=     4007.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66462 E=    -120.637468960041     steps=   78 RMS= 0.68635E-02 Markov E=    -120.749737455417     t=     4007.3
guidesymopt> initial guidesym value for identity orientation=    -19.87363029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82144218    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82144218     iterations=    20 aa     -1.12442        0.298818        -1.61178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04777280     iterations=     7 aa      2.01540        0.558527        -2.04006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76866106     iterations=    11 aa    -0.356543         1.48006         1.21188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41010935     iterations=     7 aa      1.12823       -0.398163        -1.79255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43972723     iterations=    13 aa    -0.728556        0.691789        0.153403    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95808157     iterations=     7 aa    -0.128260        0.568952        -1.91736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36016368     iterations=     8 aa     0.898766       -0.416018E-01    -1.52284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13301940     iterations=    14 aa     0.275356        -2.02217       -0.942200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51381473     iterations=    16 aa    -0.335172        -1.08152         1.91257    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95808157     iterations=    13 aa      1.06688        -2.53987       -0.502663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26651946     iterations=    15 aa     0.975836        0.911622        0.555331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43972723     iterations=    19 aa      1.30091        0.938331        -2.90832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41010935     iterations=    15 aa     -1.85560        -1.03516       -0.176734    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43972723     iterations=     9 aa    -0.731641        0.688696        0.161351    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82144218     iterations=     8 aa      1.04559         1.88851        0.507028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85046447     iterations=     7 aa     -1.30044        0.716916         2.41224    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80384974     iterations=    10 aa     -2.14695       -0.692729         1.67225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01040158     iterations=     6 aa     -1.78181         2.44308        0.116281    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82144218     iterations=    12 aa     -1.08552       -0.311100E-01    -1.09890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80384974     iterations=    10 aa      1.39813       -0.308679         1.28858    
guidesymopt> BEST orientation guidesym value     -20.82144218     for aa      1.045591802         1.888511461        0.5070279915     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6374690     RMS=    0.6863544995E-02
guidesymcheck> mean and sd:         0.4584783844        0.3794968017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4566950991        0.3872424488 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66463 E=    -118.959885443342     steps=   66 RMS= 0.72730E-02 Markov E=    -120.637468960041     t=     4007.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66464 E=    -120.992326499479     steps=  136 RMS= 0.69252E-02 Markov E=    -120.637468960041     t=     4007.4
guidesymopt> initial guidesym value for identity orientation=    -19.98951245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44646338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08935941     iterations=    16 aa     0.968088         1.40258        -2.14625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14045334     iterations=    10 aa      1.51319        -1.72486         1.32534    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56452475     iterations=    18 aa     -1.18247       -0.413537         2.04784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47473422     iterations=    10 aa      1.70418        -1.93788        -1.14184    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44646338     iterations=    14 aa     -1.79158         1.95780        -1.60132    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78860152     iterations=    12 aa     0.159801       -0.886868       -0.837063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56452475     iterations=    15 aa     -1.01470        0.303420        0.939513    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78860152     iterations=     7 aa    -0.910482       -0.845106        -2.64360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00651143     iterations=    21 aa     -1.25040        -1.15931       -0.555265    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91346184     iterations=    12 aa      2.26017       -0.917822        -1.17234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97324052     iterations=     9 aa      1.83758        0.708802        -1.80765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19399478     iterations=     7 aa      1.11655       -0.804878        -1.68389    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07312576     iterations=     7 aa     -1.59697         1.25420         1.30845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97021753     iterations=     7 aa     -1.73085         1.09300       -0.596438    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.91346184     iterations=    26 aa     -1.08585        0.669584E-01    -1.41058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03621835     iterations=    10 aa      1.31486       -0.791834        -1.69609    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91346184     iterations=    19 aa     0.276569         2.26063        0.824803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00651143     iterations=    14 aa     -1.58967       -0.786398       -0.977364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14045334     iterations=     6 aa    -0.921313         1.04118         1.92692    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07063883     iterations=    11 aa    -0.446976        0.712278       -0.842585    
guidesymopt> BEST orientation guidesym value     -20.91346184     for aa      2.260171176       -0.9178219705        -1.172338473     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9923265     RMS=    0.6925181080E-02
guidesymcheck> mean and sd:         0.4404911519        0.3839449084 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4383094239        0.3863208486 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66465 E=    -120.806124133280     steps=  109 RMS= 0.73260E-02 Markov E=    -120.992326499479     t=     4007.5
guidesymopt> initial guidesym value for identity orientation=    -20.04834270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65511766    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65511766     iterations=    10 aa     -1.13569        -1.72824        0.375621    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97235067     iterations=    12 aa    -0.668786       -0.749047        0.215869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21123948     iterations=     8 aa     -1.01816        -1.38973         1.41399    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65511766     iterations=    10 aa     -1.83659         1.83902        -1.57643    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04693900     iterations=    11 aa     0.428298       -0.769112       -0.227631    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16264516     iterations=    13 aa     -2.23055        0.565742         1.80151    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04693900     iterations=    12 aa      1.07812        0.302121         2.23365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65511766     iterations=    10 aa      1.12088        0.202436       -0.909281    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04693900     iterations=    10 aa    -0.345147       -0.964279        -1.80300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16264516     iterations=    13 aa     -1.70518         1.16342         1.41890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96404210     iterations=    10 aa     0.474588       -0.196789E-01    0.505279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21128445     iterations=     9 aa    -0.521842        -1.93732        -1.38332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60879232     iterations=    14 aa    -0.609075        0.825286       -0.255904    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11663190     iterations=    14 aa     0.979455       -0.882855        -1.07957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11663190     iterations=     8 aa     -1.64684        -1.17576        0.963296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04855421     iterations=     8 aa    -0.471299E-02    0.270901E-02    -1.54995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85490281     iterations=    17 aa     0.629232        -1.19672        0.365963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60879232     iterations=    20 aa     0.955178         3.09368         1.59843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97235067     iterations=    19 aa     -1.34169         2.23996         1.40560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10043036     iterations=    12 aa    -0.480198        -1.65567        0.768307E-01
guidesymopt> BEST orientation guidesym value     -21.04693900     for aa     0.4282984177       -0.7691121364       -0.2276313969     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8061241     RMS=    0.7325989933E-02
guidesymcheck> mean and sd:         0.3864147030        0.3593605641 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3854497946        0.3809971848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.0093680763        3.3569433734       -3.5844398854
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66466 E=    -120.953723738549     steps=   67 RMS= 0.64462E-02 Markov E=    -120.806124133280     t=     4007.6
guidesymopt> initial guidesym value for identity orientation=    -20.14385612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16377322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93120507     iterations=     9 aa    -0.529285       -0.737245        0.852662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11925258     iterations=    13 aa     0.392426       -0.704158E-01    0.187198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86537544     iterations=    13 aa      2.10228       -0.759459        0.920347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69524654     iterations=    12 aa      1.20531       -0.432557        -1.68593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86537544     iterations=    14 aa      1.74230         2.84097         1.61452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86537544     iterations=    13 aa    -0.815810        -2.08962       -0.942354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11925258     iterations=     7 aa     0.624038         2.98958       -0.614697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88871383     iterations=     7 aa    -0.581954E-01    -1.83604        -1.74099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86537544     iterations=    14 aa      1.20677        0.813259        -2.47462    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.33975656     iterations=    11 aa    -0.506278       -0.954224        -2.06299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86537544     iterations=    11 aa     -1.02250        0.488408         1.24018    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.33975656     iterations=    11 aa     0.782676       -0.453670        0.774028    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33975656     iterations=    11 aa     -2.45870        -1.09066         1.23811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44518811     iterations=    26 aa      1.90264         1.32995       -0.435436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69524654     iterations=    16 aa      1.12937        0.188597       -0.795950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93120507     iterations=     8 aa      2.32998       -0.259026       -0.623348    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.33975656     iterations=     7 aa     0.982494       -0.953406E-01     1.56535    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90824171     iterations=    12 aa     -1.07452        0.869128        -2.49187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02925715     iterations=    18 aa    -0.340988         1.52049         1.11709    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16215773     iterations=     9 aa     -2.40271        -1.10351        0.631595    
guidesymopt> BEST orientation guidesym value     -21.33975656     for aa    -0.5062779328       -0.9542243664        -2.062986486     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9537237     RMS=    0.6446172525E-02
guidesymcheck> mean and sd:         0.3440662932        0.3426057392 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6067250619        1.6067250619       -3.1961800432
guidesymcheck> mean and sd:         0.3346168169        0.3638549344 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.1809353843        2.3029761376       -3.5686307618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66467 E=    -120.797146877923     steps=   68 RMS= 0.63039E-02 Markov E=    -120.953723738549     t=     4007.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66468 E=    -119.272290842193     steps=  103 RMS= 0.61080E-02 Markov E=    -120.953723738549     t=     4007.7
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66469 E=    -119.571288928710     steps=   97 RMS= 0.76954E-02 Markov E=    -120.953723738549     t=     4007.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66470 E=    -120.953697046265     steps=   58 RMS= 0.56956E-02 Markov E=    -120.953723738549     t=     4007.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66471 E=    -120.954047740912     steps=   49 RMS= 0.58970E-02 Markov E=    -120.953697046265     t=     4007.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66472 E=    -119.629530451807     steps=   83 RMS= 0.66378E-02 Markov E=    -120.954047740912     t=     4007.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66473 E=    -119.283859934525     steps=   81 RMS= 0.66185E-02 Markov E=    -120.954047740912     t=     4007.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66474 E=    -119.172771384390     steps=  113 RMS= 0.65394E-02 Markov E=    -120.954047740912     t=     4008.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66475 E=    -119.211702427559     steps=  112 RMS= 0.67396E-02 Markov E=    -120.954047740912     t=     4008.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66476 E=    -120.388949622706     steps=   70 RMS= 0.64772E-02 Markov E=    -120.954047740912     t=     4008.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66477 E=    -118.816869201731     steps=   92 RMS= 0.55853E-02 Markov E=    -120.954047740912     t=     4008.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66478 E=    -120.953870360508     steps=   48 RMS= 0.64759E-02 Markov E=    -120.954047740912     t=     4008.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66479 E=    -120.248179555777     steps=   78 RMS= 0.76835E-02 Markov E=    -120.953870360508     t=     4008.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66480 E=    -119.554534216939     steps=  100 RMS= 0.73034E-02 Markov E=    -120.953870360508     t=     4008.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66481 E=    -121.195242255416     steps=   68 RMS= 0.68306E-02 Markov E=    -120.953870360508     t=     4008.3
guidesymopt> initial guidesym value for identity orientation=    -20.03478400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77208984    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.37908303     iterations=    13 aa     0.915818E-01     2.31351       -0.779760    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37908303     iterations=     9 aa      1.10262        0.119599         1.82503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19931453     iterations=    14 aa      1.15527         1.15402        -1.00050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99576095     iterations=    13 aa      1.51397        0.251181        0.815716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05451465     iterations=     7 aa      2.27560       -0.987084E-01   -0.853096    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05451465     iterations=    10 aa      2.24738       -0.955730        -1.19552    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72379433     iterations=    11 aa     -1.76313        -1.05240       -0.200135    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19931453     iterations=    11 aa    -0.833219E-01     1.54962        0.318637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72379433     iterations=    14 aa      1.14893       -0.952069        -2.41011    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99576095     iterations=     7 aa    -0.503905         1.80918        -1.40175    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37908303     iterations=    10 aa      1.00712       -0.183020         1.30727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97879020     iterations=    15 aa     0.170133        -2.23843       -0.516983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13258601     iterations=     8 aa     0.506701        -2.83600        0.969747E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27216751     iterations=    26 aa     0.272118        0.288941         2.81740    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27216751     iterations=    10 aa     0.262303       -0.972066E-01    0.498552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65542693     iterations=    10 aa     -2.02539       -0.470958       -0.335316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05451465     iterations=    13 aa      1.57689         1.45311        0.346516E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18304996     iterations=    10 aa     0.898423         1.07124         1.58065    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72379433     iterations=    11 aa     0.732614E-01    -2.24188         1.07417    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72379433     iterations=    11 aa     0.292656         1.12283         1.10217    
guidesymopt> BEST orientation guidesym value     -21.37908303     for aa      1.007115683       -0.1830198878         1.307269317     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1952423     RMS=    0.6830561215E-02
guidesymcheck> mean and sd:         0.3629138779        0.3129940920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3333148503        1.3333148503       -3.6965603499
guidesymcheck> mean and sd:         0.3553816432        0.3028132517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66482 E=    -119.395981336703     steps=  146 RMS= 0.56138E-02 Markov E=    -121.195242255416     t=     4008.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66483 E=    -121.196458878911     steps=   67 RMS= 0.73003E-02 Markov E=    -121.195242255416     t=     4008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66484 E=    -120.682758269258     steps=   96 RMS= 0.74419E-02 Markov E=    -121.196458878911     t=     4008.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66485 E=    -121.196578020136     steps=   73 RMS= 0.56610E-02 Markov E=    -121.196458878911     t=     4008.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66486 E=    -120.723260744123     steps=  113 RMS= 0.63025E-02 Markov E=    -121.196578020136     t=     4008.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66487 E=    -119.598047298931     steps=  104 RMS= 0.72118E-02 Markov E=    -121.196578020136     t=     4008.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66488 E=    -120.379830309099     steps=  161 RMS= 0.49680E-02 Markov E=    -121.196578020136     t=     4008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66489 E=    -120.777750573406     steps=   67 RMS= 0.68505E-02 Markov E=    -121.196578020136     t=     4008.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66490 E=    -120.983791932629     steps=  119 RMS= 0.65211E-02 Markov E=    -121.196578020136     t=     4008.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66491 E=    -119.957976748163     steps=  122 RMS= 0.77999E-02 Markov E=    -121.196578020136     t=     4009.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66492 E=    -120.548425402091     steps=  104 RMS= 0.54833E-02 Markov E=    -121.196578020136     t=     4009.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66493 E=    -121.195428412545     steps=   74 RMS= 0.79870E-02 Markov E=    -121.196578020136     t=     4009.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66494 E=    -121.175858036067     steps=   90 RMS= 0.68812E-02 Markov E=    -121.195428412545     t=     4009.1
guidesymopt> initial guidesym value for identity orientation=    -19.77490138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81102287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76673398     iterations=     7 aa     0.102206        -1.23613         2.21882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01081083     iterations=    16 aa    -0.509572       -0.361821E-01     2.34302    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79145550     iterations=    11 aa     0.908139        0.184702       -0.789882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15019464     iterations=     6 aa    -0.897062       -0.936891        -2.57507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76673398     iterations=    14 aa     0.777298E-02    -1.20299         2.08792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87988758     iterations=    16 aa     -1.37782         2.01225       -0.747021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05659446     iterations=     5 aa      1.32627         1.36971        -2.13341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08873816     iterations=     6 aa      1.38514        0.906189         1.09744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03940127     iterations=     9 aa     0.946271        -1.62836         1.31452    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79145550     iterations=    23 aa     0.960688       -0.601632        -2.17215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76673398     iterations=    12 aa    -0.896470        0.800335        -2.08319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79145550     iterations=    13 aa     -1.50100         2.47269        -1.39403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79145550     iterations=    18 aa      1.08244        -2.44782         1.26581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74914680     iterations=     6 aa      1.14317         1.81037        0.344227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20959504     iterations=     8 aa     0.274418        0.264625         2.88364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85407634     iterations=     8 aa    -0.665133E-01    0.101506        -3.10689    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15019464     iterations=    12 aa      2.13562         1.78717        -1.38732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81102287     iterations=    16 aa     0.958447        0.867593        -2.78618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79145550     iterations=    11 aa     -2.01998         1.72629        -1.24835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81102287     iterations=    10 aa    -0.438795        -2.40663       -0.872331    
guidesymopt> BEST orientation guidesym value     -21.15019464     for aa    -0.8970616579       -0.9368912633        -2.575073211     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1758580     RMS=    0.6881174122E-02
guidesymcheck> mean and sd:         0.3776934983        0.3624486692 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.8418458502        1.8418458502       -3.2448460890
guidesymcheck> mean and sd:         0.3981600182        0.3940183558 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        1.7198611005        1.9134808965       -3.7131179628
      16        1.7264325883        1.8519320666       -3.5941907972
guidesymcheck> suggest replacing atom       16 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66495 E=     -120.5734331716 steps=   68 RMS= 0.48567E-02                               t=     4009.2
guidesymcheck> suggest replacing atom       47 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66496 E=     -119.7943835124 steps=   57 RMS= 0.75872E-02                               t=     4009.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66497 E=    -119.014568615636     steps=  149 RMS= 0.48911E-02 Markov E=    -121.175858036067     t=     4009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66498 E=    -120.641249684790     steps=   68 RMS= 0.64548E-02 Markov E=    -121.175858036067     t=     4009.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66499 E=    -120.461130148182     steps=   66 RMS= 0.79909E-02 Markov E=    -121.175858036067     t=     4009.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66500 E=    -121.120605136516     steps=   66 RMS= 0.75072E-02 Markov E=    -121.175858036067     t=     4009.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66501 E=    -121.176276735340     steps=   73 RMS= 0.65965E-02 Markov E=    -121.175858036067     t=     4009.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66502 E=    -120.389453045014     steps=   72 RMS= 0.55395E-02 Markov E=    -121.176276735340     t=     4009.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66503 E=    -121.175653721153     steps=   82 RMS= 0.74505E-02 Markov E=    -121.176276735340     t=     4009.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66504 E=    -120.548997242566     steps=   84 RMS= 0.66586E-02 Markov E=    -121.175653721153     t=     4009.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66505 E=    -121.175908522636     steps=   64 RMS= 0.76204E-02 Markov E=    -121.175653721153     t=     4009.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66506 E=    -121.055195273090     steps=  148 RMS= 0.78758E-02 Markov E=    -121.175908522636     t=     4009.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66507 E=    -121.176619092109     steps=   54 RMS= 0.62197E-02 Markov E=    -121.175908522636     t=     4009.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66508 E=    -120.330822916180     steps=  121 RMS= 0.77538E-02 Markov E=    -121.176619092109     t=     4009.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66509 E=    -120.293150867430     steps=   63 RMS= 0.65659E-02 Markov E=    -121.176619092109     t=     4009.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66510 E=    -120.497667800652     steps=  145 RMS= 0.78560E-02 Markov E=    -121.176619092109     t=     4009.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66511 E=    -121.204572833045     steps=   80 RMS= 0.57701E-02 Markov E=    -121.176619092109     t=     4010.0
guidesymopt> initial guidesym value for identity orientation=    -19.72884838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87858254    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16456604     iterations=    13 aa     0.406668         2.31664       -0.882896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85129370     iterations=    13 aa     -1.23101       -0.683633        -1.14366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43909500     iterations=    13 aa     0.640907         2.17212        0.723240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19584397     iterations=    11 aa      2.13070        0.738797       -0.841628    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16456604     iterations=     7 aa    -0.492625        -1.03640        -1.99247    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76922233     iterations=     6 aa     0.997037         1.83449         2.04634    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16456604     iterations=     8 aa    -0.331136         2.22853       -0.555113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19584397     iterations=     9 aa    -0.861153         2.14465        0.989330    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16456604     iterations=    10 aa    -0.636395        -1.01734        -2.19363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87858254     iterations=    12 aa      1.37321        -1.75787        0.682914E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16456604     iterations=     7 aa     0.509797       -0.797800       -0.150422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72862915     iterations=     8 aa    -0.608065       -0.333107        0.993152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42912449     iterations=    12 aa      1.07408       -0.356333        -1.54110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75587842     iterations=    10 aa     -1.59316       -0.173151        0.348048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87858254     iterations=    12 aa    -0.233108        0.899586       -0.644734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21581126     iterations=    11 aa      1.06910        0.454603        0.404641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84716736     iterations=    13 aa     0.510436        -1.35691         1.03958    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16456604     iterations=     8 aa    -0.881690E-01     2.27915       -0.669747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77789633     iterations=     6 aa    -0.764924        -1.36690        -1.10569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87858254     iterations=    16 aa      2.49516        0.423094         1.12661    
guidesymopt> BEST orientation guidesym value     -21.16456604     for aa    -0.8816897801E-01     2.279154290       -0.6697473219     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2045728     RMS=    0.5770063393E-02
guidesymcheck> mean and sd:         0.3989018132        0.3779594090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5328095830        1.5328095830       -3.5794844551
guidesymcheck> mean and sd:         0.3892787167        0.3744907492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.9203397171        3.2911679358       -3.3522691231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66512 E=    -121.204158929224     steps=   51 RMS= 0.76478E-02 Markov E=    -121.204572833045     t=     4010.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66513 E=    -121.205165714864     steps=  114 RMS= 0.74015E-02 Markov E=    -121.204158929224     t=     4010.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66514 E=    -121.331809110433     steps=  164 RMS= 0.68323E-02 Markov E=    -121.205165714864     t=     4010.2
guidesymopt> initial guidesym value for identity orientation=    -19.86740010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89144161    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89144161     iterations=    13 aa     0.235335        0.916151        -1.54624    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36901705     iterations=    11 aa     0.444553         1.28929        -1.47124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89144161     iterations=    10 aa     -3.01362       -0.811635        -1.33775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33494373     iterations=    16 aa      1.18578       -0.206800        -1.27074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07608165     iterations=     8 aa     -1.63854        -1.06990        0.625098    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36901705     iterations=     8 aa     0.454106        -1.88593       -0.383662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20864834     iterations=    10 aa     0.326243       -0.118786        0.270733E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45855464     iterations=     8 aa      2.26268        0.944331       -0.566823    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89144161     iterations=     8 aa    -0.834363        0.335018         1.14709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51813697     iterations=    17 aa      2.16796        -1.68043        -1.29101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36901705     iterations=     8 aa     -1.45231        -1.76817        -1.49775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88040397     iterations=     7 aa      1.35785         1.03423         1.12150    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89144161     iterations=     7 aa      2.51532       -0.551714E-02    0.948805    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13837121     iterations=    12 aa    -0.584689         2.13756       -0.502063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54432266     iterations=     7 aa      1.95634         1.61609        -1.24246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08033700     iterations=     7 aa     0.816453         1.19294         1.78952    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13837121     iterations=     9 aa    -0.288145        -1.09025        -1.76386    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13837121     iterations=    10 aa    -0.291666         2.22945       -0.650722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89144161     iterations=    11 aa      2.33039         1.75426         1.31120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20864834     iterations=    16 aa     -1.53537         2.39846       -0.297635    
guidesymopt> BEST orientation guidesym value     -21.13837121     for aa    -0.2916664755         2.229451220       -0.6507224419     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3318091     RMS=    0.6832345900E-02
guidesymcheck> mean and sd:         0.4353286328        0.3759467218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8321189567        1.8321189567       -3.6428779589
guidesymcheck> mean and sd:         0.4526157456        0.4438703555 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.3979325757        3.5427511941       -2.9513677401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66515 E=    -120.465467315511     steps=  118 RMS= 0.77656E-02 Markov E=    -121.331809110433     t=     4010.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66516 E=    -119.801921430358     steps=  111 RMS= 0.67561E-02 Markov E=    -121.331809110433     t=     4010.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66517 E=    -120.333820671278     steps=  139 RMS= 0.43097E-02 Markov E=    -121.331809110433     t=     4010.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66518 E=    -119.446549479642     steps=  104 RMS= 0.66823E-02 Markov E=    -121.331809110433     t=     4010.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66519 E=    -120.353304890949     steps=   92 RMS= 0.73103E-02 Markov E=    -121.331809110433     t=     4010.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66520 E=    -119.331150254345     steps=  101 RMS= 0.77048E-02 Markov E=    -121.331809110433     t=     4010.6
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66521 E=    -120.336715294647     steps=   52 RMS= 0.79414E-02 Markov E=    -121.331809110433     t=     4010.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66522 E=    -121.309737269727     steps=   80 RMS= 0.77326E-02 Markov E=    -121.331809110433     t=     4010.7
guidesymopt> initial guidesym value for identity orientation=    -19.84615142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93350012    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35183340     iterations=    13 aa     -1.24063         1.75974       -0.124701    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10202455     iterations=     6 aa     -1.05845        -1.17424        -1.47247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93350012     iterations=     8 aa    -0.867078        0.387129         1.09725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57406219     iterations=    13 aa     -1.08284        0.426688E-01    -1.43842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44852864     iterations=     8 aa      1.05595        0.489226E-01   -0.879759    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57406219     iterations=    14 aa      1.26545         1.76087        0.227995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44852864     iterations=     8 aa     0.909215        0.461969       -0.109382    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57406219     iterations=    17 aa    -0.879628         1.41521        -3.05809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53880750     iterations=    11 aa    -0.815596       -0.590786       -0.680413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93350012     iterations=    10 aa    -0.223332        0.884558       -0.582436    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93350012     iterations=    11 aa      2.39530       -0.326403        0.894578    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24679737     iterations=     7 aa     0.330235       -0.174769       -0.314632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93350012     iterations=     9 aa    -0.394407E-01    -2.31756       -0.609623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65586245     iterations=     8 aa    -0.343646E-01   -0.740191       -0.890787    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93350012     iterations=    16 aa      1.77274         2.67110         1.40799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93350012     iterations=     8 aa     -1.09896       -0.132921         2.07799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57406219     iterations=    16 aa      1.91016         1.03794       -0.289827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67767428     iterations=     6 aa     -2.38703        0.405034         1.11982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03186066     iterations=    10 aa    -0.571384         1.82667        -1.68520    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57406219     iterations=    12 aa      1.95590        0.960590       -0.336761    
guidesymopt> BEST orientation guidesym value     -21.35183340     for aa     -1.240630486         1.759739272       -0.1247010411     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3097373     RMS=    0.7732557563E-02
guidesymcheck> mean and sd:         0.4492201009        0.5037676466 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.1387130410        2.1387130410       -3.6615171441
      47        3.0880844385        3.0880844385       -3.7353231004
guidesymcheck> suggest replacing atom       47 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66523 E=     -121.3118748834 steps=   39 RMS= 0.63803E-02                               t=     4010.8
guidesymcheck> suggest replacing atom       37 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66524 E=     -121.3314481110 steps=   61 RMS= 0.77116E-02                               t=     4010.8
guidesymcheck> mean and sd:         0.4119548072        0.4003460182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.2074393564        2.3372144297       -2.9479997214
guidesymcheck> new minimum improves the energy from     -121.3097373     to     -121.3314481    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66525 E=    -121.102550178212     steps=   77 RMS= 0.79494E-02 Markov E=    -121.331448111037     t=     4010.8
guidesymopt> initial guidesym value for identity orientation=    -19.90544808    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84315584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08903971     iterations=     9 aa     -2.25342       -0.533122E-01     1.89850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89809041     iterations=     8 aa     0.246912E-01    -1.83228        -1.86190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84315584     iterations=     5 aa     -1.04614       -0.710594E-01     1.95575    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84315584     iterations=    14 aa      2.18443       -0.868745        0.629801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08903971     iterations=    13 aa     -2.22553        0.236344E-01     1.86375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58114066     iterations=    10 aa     -2.64697        -1.44082         1.09970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48025257     iterations=    12 aa     0.393126        -1.12553         2.05497    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84315584     iterations=     9 aa     -1.02155        0.856089E-02     1.81813    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29142344     iterations=     7 aa      1.41766       -0.233669        -1.74268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48025257     iterations=     9 aa      2.34529       -0.550939        -1.06793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08903971     iterations=     7 aa    -0.852341         1.53466        0.488799    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84315584     iterations=     6 aa     -1.04153       -0.549985E-01     1.92862    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.23398581     iterations=    11 aa      1.88271         1.94359        -1.44160    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35040817     iterations=    10 aa     0.273299        0.731982E-01    -2.09950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84315584     iterations=    10 aa     -1.11362       -0.517778         2.60177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00476155     iterations=    10 aa    -0.189136       -0.957377E-01    -1.61750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36399505     iterations=     8 aa      1.12071         1.10984        -2.20309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24949451     iterations=    26 aa     0.572478         2.98491       -0.552352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99903665     iterations=    14 aa      1.32035         1.07532         1.20774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24949451     iterations=    10 aa     0.336981       -0.136191       -0.965223E-01
guidesymopt> BEST orientation guidesym value     -21.23398581     for aa      1.882709581         1.943587263        -1.441598484     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3314481     RMS=    0.7949397269E-02
guidesymcheck> mean and sd:         0.4542082670        0.5041474552 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.0263591568        2.0263591568       -3.6442174744
      47        3.1733770908        3.1733770908       -3.7496125579
guidesymcheck> suggest replacing atom       47 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66526 E=     -121.3316496265 steps=   49 RMS= 0.68446E-02                               t=     4010.9
guidesymcheck> suggest replacing atom       37 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66527 E=     -121.3313452407 steps=   53 RMS= 0.73737E-02                               t=     4010.9
guidesymcheck> mean and sd:         0.4287986461        0.4271614612 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.7272271373        2.3705143833       -3.0283392467
      41        2.3313632144        2.4280830323       -2.9532000376
guidesymcheck> suggest replacing atom       41 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66528 E=     -120.3248972652 steps=   56 RMS= 0.69766E-02                               t=     4011.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66529 E=     -120.2008381040 steps=   64 RMS= 0.70459E-02                               t=     4011.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66530 E=    -120.020017554165     steps=  113 RMS= 0.64147E-02 Markov E=    -121.331448111037     t=     4011.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66531 E=    -121.142914115009     steps=  119 RMS= 0.64856E-02 Markov E=    -121.331448111037     t=     4011.1
guidesymopt> initial guidesym value for identity orientation=    -20.10825096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85871357    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26384264     iterations=    10 aa     -2.35280       -0.369167         1.09327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82125956     iterations=    14 aa      2.34266       -0.375332        -1.00201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66905873     iterations=    13 aa      1.86096       -0.974877        0.445438    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04411206     iterations=     9 aa     0.660262        0.246600        0.942452    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.26384264     iterations=     9 aa     0.815417       -0.587970        0.405999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55418041     iterations=    14 aa     -1.77153         1.17262         1.82752    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29872028     iterations=    11 aa      1.87345         2.40474       -0.109116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18741057     iterations=    10 aa     0.996486        -1.79346        -1.39188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82125956     iterations=    20 aa     -1.07972        0.600809E-01    -1.50706    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33793671     iterations=    16 aa    -0.491799        0.254712        -2.47301    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26384264     iterations=    12 aa     -1.75091         1.25692        0.260740    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26384264     iterations=    18 aa     -2.32196       -0.972221         1.29835    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26384264     iterations=    12 aa      1.17683        0.638546         2.39464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82125956     iterations=    17 aa    -0.830128       -0.516096       -0.393125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23876768     iterations=    13 aa     -1.54901        0.358556       -0.304310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82125956     iterations=    23 aa     -1.11580        0.455148        -2.09257    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85871357     iterations=     6 aa    -0.453238        0.903853       -0.272444E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85871357     iterations=     9 aa      2.42899        0.637248E-01     1.20902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55418041     iterations=    25 aa     0.769025        -1.40704         1.32808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85871357     iterations=    14 aa      1.65997        -1.39130        0.459685    
guidesymopt> BEST orientation guidesym value     -21.26384264     for aa     0.8154173603       -0.5879697493        0.4059985254     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1429141     RMS=    0.6485624777E-02
guidesymcheck> mean and sd:         0.4522551890        0.3977791534 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4277874722        0.3425075025 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66532 E=    -119.251637765164     steps=   87 RMS= 0.71762E-02 Markov E=    -121.142914115009     t=     4011.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66533 E=    -119.846092051001     steps=   96 RMS= 0.59202E-02 Markov E=    -121.142914115009     t=     4011.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66534 E=    -119.631504882215     steps=  116 RMS= 0.67454E-02 Markov E=    -121.142914115009     t=     4011.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66535 E=    -120.360963409003     steps=  139 RMS= 0.69081E-02 Markov E=    -121.142914115009     t=     4011.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66536 E=    -120.010997276936     steps=  100 RMS= 0.73417E-02 Markov E=    -121.142914115009     t=     4011.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66537 E=    -119.497447156650     steps=   67 RMS= 0.60725E-02 Markov E=    -121.142914115009     t=     4011.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66538 E=    -120.120854438574     steps=  126 RMS= 0.70301E-02 Markov E=    -121.142914115009     t=     4011.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66539 E=    -121.091568574919     steps=   69 RMS= 0.75445E-02 Markov E=    -121.142914115009     t=     4011.6
guidesymopt> initial guidesym value for identity orientation=    -20.11357321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86121238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78717684     iterations=    12 aa     0.691319        -2.37780         1.46076    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86121238     iterations=     8 aa    -0.481051        -2.23772       -0.979167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78717684     iterations=    15 aa     0.987294        0.478148       -0.161522    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44694736     iterations=    12 aa    -0.178494         2.24756       -0.721785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.44694736     iterations=    10 aa    -0.507866         2.15560       -0.557117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19139842     iterations=    12 aa     -1.11471        0.802210       -0.736470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23988145     iterations=    13 aa    -0.803286        -2.04308         2.41295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48801463     iterations=     7 aa     -2.34840        -1.50460       -0.792039    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34012231     iterations=    13 aa      1.96216        -2.42291       -0.623871    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86489045     iterations=    18 aa    -0.896104       -0.464796       -0.538343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86121238     iterations=    11 aa     0.957815        -1.89327       -0.215019    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.44694736     iterations=     8 aa      1.13133        0.131011         1.75111    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.44694736     iterations=     9 aa    -0.571922        -1.09993        -2.16236    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.44694736     iterations=    21 aa     0.633271E-01    -1.04980        -1.20804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34000763     iterations=     9 aa     -2.77126       -0.432051        0.287160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31608482     iterations=     8 aa      2.72152        -1.30085        0.316035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67904404     iterations=    20 aa    -0.720100        -1.44380       -0.230729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28220925     iterations=     9 aa     0.663399         1.80607         1.88082    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67904404     iterations=    18 aa    -0.147420         1.56177        0.645946    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44694736     iterations=     7 aa     0.720932       -0.668785        0.186463    
guidesymopt> BEST orientation guidesym value     -21.44694736     for aa    -0.5078660898         2.155600526       -0.5571166439     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0915686     RMS=    0.7544472718E-02
guidesymcheck> mean and sd:         0.4058518880        0.3259287465 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4301186614        0.3803754260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5973848213        2.4089394187       -3.2977732160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66540 E=    -121.317206380161     steps=   75 RMS= 0.77106E-02 Markov E=    -121.091568574919     t=     4011.7
guidesymopt> initial guidesym value for identity orientation=    -20.00167018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54069980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48037150     iterations=    12 aa    -0.436001        0.510802       -0.375869E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56991819     iterations=    13 aa      1.14637       -0.354444        -1.40366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27500591     iterations=    14 aa      2.63144        0.310816       -0.485592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05899940     iterations=     9 aa     0.294912       -0.335741        0.542325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27593819     iterations=    10 aa      2.11847         2.17847       -0.113079    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18873410     iterations=    17 aa     -1.28503         1.67520       -0.143770    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62610985     iterations=    16 aa     -1.15925        -1.88991        0.429849    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62108251     iterations=    21 aa      2.08533        0.725528       -0.528536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16666925     iterations=    13 aa    -0.977053        -1.19611       -0.912453    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62108251     iterations=    19 aa     0.549752        -1.12680         2.20506    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18873410     iterations=    11 aa    -0.973493         1.89287       -0.356835    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20521127     iterations=     8 aa     0.616929         2.29813         1.71498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05899940     iterations=     8 aa     -2.06539         1.78073        0.246197    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61568891     iterations=    13 aa     0.629257       -0.773185         2.38884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98042238     iterations=     8 aa     0.474483        0.511563        0.480619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67336812     iterations=    13 aa     -1.07050        -1.60326        0.167278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27500591     iterations=    12 aa     0.252193       -0.671191         2.20970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40310417     iterations=    17 aa      2.83213       -0.269326        0.975185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55404253     iterations=     8 aa     0.888363        -1.89094       -0.344506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22581692     iterations=    10 aa    -0.453477        -1.40103        0.650835E-01
guidesymopt> BEST orientation guidesym value     -21.18873410     for aa     -1.285029186         1.675197112       -0.1437695648     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3172064     RMS=    0.7710644264E-02
guidesymcheck> mean and sd:         0.4359885410        0.3675234866 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4629770229        0.4094928353 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66541 E=    -119.800649390553     steps=   98 RMS= 0.69721E-02 Markov E=    -121.317206380161     t=     4011.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66542 E=    -120.946457859145     steps=   62 RMS= 0.69774E-02 Markov E=    -121.317206380161     t=     4011.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66543 E=    -121.318344294557     steps=   89 RMS= 0.79417E-02 Markov E=    -121.317206380161     t=     4011.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66544 E=    -121.317777519666     steps=   67 RMS= 0.67024E-02 Markov E=    -121.318344294557     t=     4011.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66545 E=    -120.452930246092     steps=   77 RMS= 0.67657E-02 Markov E=    -121.317777519666     t=     4012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66546 E=    -120.364130455687     steps=   89 RMS= 0.70119E-02 Markov E=    -121.317777519666     t=     4012.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66547 E=    -120.069131661629     steps=   58 RMS= 0.78466E-02 Markov E=    -121.317777519666     t=     4012.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66548 E=    -120.801145390199     steps=   88 RMS= 0.77785E-02 Markov E=    -121.317777519666     t=     4012.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66549 E=    -121.318689167192     steps=   68 RMS= 0.75788E-02 Markov E=    -121.317777519666     t=     4012.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66550 E=    -120.717344455518     steps=  151 RMS= 0.75899E-02 Markov E=    -121.318689167192     t=     4012.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66551 E=    -121.219776573290     steps=  107 RMS= 0.71022E-02 Markov E=    -121.318689167192     t=     4012.3
guidesymopt> initial guidesym value for identity orientation=    -20.06449825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77742119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69665821     iterations=    16 aa     0.424408         1.09880         1.01783    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25202252     iterations=    19 aa      1.16029        0.627012E-01     1.55152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78887401     iterations=     8 aa      2.33083       -0.616985        -1.08245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62939292     iterations=    11 aa      2.20809         1.04179       -0.468062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78887401     iterations=    12 aa     0.243375        -1.12604         1.86588    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77742119     iterations=    13 aa     -1.22337       -0.461269         2.49520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31247361     iterations=    14 aa     0.585557         2.96853       -0.598537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78530367     iterations=    35 aa     -1.77965        -1.29198        0.230987E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25202252     iterations=    15 aa      1.80384         1.97463        -1.51695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25735138     iterations=    12 aa    -0.855718        -2.79649       -0.274327E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37047027     iterations=    15 aa    -0.544265E-01     1.94056       -0.132488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32476359     iterations=    15 aa     0.546329         2.18400         1.77869    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25202252     iterations=    10 aa      1.19986        0.351097         1.95240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78062465     iterations=    12 aa     -1.86342       -0.680586       -0.665003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32476359     iterations=    13 aa      1.74381        0.438171        0.393246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77742119     iterations=     7 aa     0.931629        -1.98471       -0.117827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56203368     iterations=    10 aa    -0.658419        0.368465         1.82794    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25202252     iterations=    11 aa     -1.88865        0.989158        0.387494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78062465     iterations=     7 aa     0.275861        -2.08021         1.09808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31247361     iterations=    16 aa      3.37736        -1.04675       -0.287328E-01
guidesymopt> BEST orientation guidesym value     -21.25202252     for aa      1.199861922        0.3510971427         1.952397450     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2197766     RMS=    0.7102203625E-02
guidesymcheck> mean and sd:         0.4574035397        0.4067033068 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4369626820        0.3760639156 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66552 E=    -121.219879743545     steps=   70 RMS= 0.63919E-02 Markov E=    -121.219776573290     t=     4012.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66553 E=    -121.219451242116     steps=   61 RMS= 0.63860E-02 Markov E=    -121.219879743545     t=     4012.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66554 E=    -121.212460595751     steps=  117 RMS= 0.68875E-02 Markov E=    -121.219451242116     t=     4012.5
guidesymopt> initial guidesym value for identity orientation=    -20.05369261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70449945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23077167     iterations=     9 aa      1.42606        0.733370        0.712316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29966055     iterations=    11 aa      1.12109        0.865637         2.58823    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29966055     iterations=    20 aa    -0.369010         2.19724       -0.684359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25729224     iterations=     7 aa     0.402325       -0.645531E-01    0.209742    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29576013     iterations=    12 aa     -1.05553        -1.27140       -0.576345    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29966055     iterations=     9 aa      2.53677         1.53059        -1.57167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69119917     iterations=     8 aa     0.844695        0.386885       -0.500474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29576013     iterations=     8 aa    -0.767618         1.47383         1.25076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63051564     iterations=     9 aa     -1.52057        -2.04353        -1.33827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17440439     iterations=    10 aa     0.599060        -2.20282        -1.68131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29576013     iterations=    15 aa     0.210718        -1.65164        0.680150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70449945     iterations=    11 aa     0.133470        -1.05492         1.63802    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70449945     iterations=    19 aa      1.68327         1.42866       -0.111805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70449945     iterations=    10 aa      2.35109        0.168722E-01   -0.849996    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.29966055     iterations=    15 aa     0.344403       -0.965129       -0.774306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12546436     iterations=    11 aa     -1.90261        0.394616       -0.229980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63051564     iterations=    16 aa    -0.709579        -2.24883        -1.05438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63051564     iterations=    16 aa     -1.19328       -0.215016         1.97384    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29966055     iterations=     8 aa     -1.33637         1.68060       -0.110317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70449945     iterations=    21 aa     -1.03022       -0.274679E-01    -1.43020    
guidesymopt> BEST orientation guidesym value     -21.29966055     for aa     0.3444031988       -0.9651288762       -0.7743056899     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2124606     RMS=    0.6887521191E-02
guidesymcheck> mean and sd:         0.4296056270        0.4404426941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.7106958080        2.7106958080       -3.2453680951
guidesymcheck> mean and sd:         0.4142996132        0.3701520502 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6250265666        4.3357223746       -3.2453680951
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66555 E=    -120.130016916970     steps=  142 RMS= 0.68258E-02 Markov E=    -121.212460595751     t=     4012.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66556 E=    -120.409686532697     steps=  140 RMS= 0.45564E-02 Markov E=    -121.212460595751     t=     4012.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66557 E=    -119.676889095000     steps=   66 RMS= 0.79969E-02 Markov E=    -121.212460595751     t=     4012.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66558 E=    -119.481067132719     steps=  149 RMS= 0.76098E-02 Markov E=    -121.212460595751     t=     4012.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66559 E=    -121.269857997915     steps=   97 RMS= 0.59113E-02 Markov E=    -121.212460595751     t=     4012.8
guidesymopt> initial guidesym value for identity orientation=    -19.96249960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57157980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94813855     iterations=    16 aa    -0.870578        -1.14529        -2.53893    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45899367     iterations=     9 aa    -0.947810        0.297881        0.846608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94813855     iterations=    14 aa      1.13911        0.565087E-01     1.49454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48867480     iterations=    25 aa     -1.34032        -1.55324        0.370691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06054433     iterations=    10 aa     0.392956E-01     1.64038       -0.311308    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28024065     iterations=    10 aa     0.352941       -0.274608       -0.854588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02586938     iterations=    10 aa     0.968283       -0.191286       -0.106325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28024065     iterations=     9 aa     -2.25339        -1.70342        0.477064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72251166     iterations=    13 aa     0.603267       -0.959538         2.08001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25066581     iterations=     9 aa      1.85771        0.861293        -1.12648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98966301     iterations=     8 aa      1.16884       -0.793658        0.902494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57157980     iterations=    12 aa    -0.169063         1.09917         1.80059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34091527     iterations=    12 aa     -1.18648        0.123243         1.81150    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94813855     iterations=    14 aa      1.00949       -0.322102        0.852811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57157980     iterations=    10 aa    -0.513205         1.12253         2.28319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02672181     iterations=     6 aa     0.416563        -1.14487        0.260347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11984732     iterations=    10 aa     -1.13840       -0.626997        0.771963    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27819794     iterations=    17 aa     -1.91594        0.184028        -2.04009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72251166     iterations=    23 aa      1.74630         1.41160       -0.344331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24787294     iterations=    13 aa     -1.26033         2.66516        0.882404E-01
guidesymopt> BEST orientation guidesym value     -20.94813855     for aa      1.009494513       -0.3221016173        0.8528108562     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2698580     RMS=    0.5911337175E-02
guidesymcheck> mean and sd:         0.4635068514        0.4174246207 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8941712748        1.8941712748       -3.4817604609
guidesymcheck> mean and sd:         0.4419851240        0.3888196995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8135899792        3.7077612541       -3.4817604609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66560 E=    -120.140066492584     steps=   96 RMS= 0.55372E-02 Markov E=    -121.269857997915     t=     4012.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66561 E=    -121.268847614391     steps=   60 RMS= 0.79895E-02 Markov E=    -121.269857997915     t=     4013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66562 E=    -120.795131189947     steps=  126 RMS= 0.47994E-02 Markov E=    -121.268847614391     t=     4013.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66563 E=    -121.385770265448     steps=   89 RMS= 0.56427E-02 Markov E=    -121.268847614391     t=     4013.1
guidesymopt> initial guidesym value for identity orientation=    -19.92646890    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49679239    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22648646     iterations=    10 aa      2.64589        0.555126        0.718160    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52208666     iterations=    12 aa     0.232809         1.20655        0.813249    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28591590     iterations=    10 aa    -0.812033        0.747956        -2.41888    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49679239     iterations=     9 aa    -0.861231       -0.401743       -0.965833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01214629     iterations=    10 aa     -1.54486        0.136063       -0.194254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07001867     iterations=    10 aa      1.52215       -0.913072         1.66343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05380427     iterations=     9 aa     -1.18602        0.427789       -0.676660    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87050926     iterations=    13 aa     0.827689       -0.590695        0.286614    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26964583     iterations=    14 aa    -0.888680         2.59195        -1.56849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40813199     iterations=    19 aa    -0.227655         1.06454       -0.991799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26964583     iterations=    13 aa     -1.91770       -0.863243        0.925300E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28591590     iterations=    16 aa    -0.892814        0.168517        -1.40386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10151933     iterations=     6 aa      1.99446        0.655125        -1.28887    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12151983     iterations=    14 aa      1.36434         2.06511         1.69090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02834900     iterations=    17 aa     0.652432E-01   -0.119719         1.44813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23544389     iterations=    10 aa    -0.311982        -3.09717        0.673637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27759272     iterations=    12 aa      1.78234        -2.75894        -1.09318    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.87050926     iterations=     8 aa      1.09243        0.999554         2.66538    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40813199     iterations=    10 aa     0.387706         1.18641        -1.91931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20207141     iterations=    11 aa     0.213674        -1.51959        0.762401    
guidesymopt> BEST orientation guidesym value     -20.87050926     for aa      1.092429247        0.9995541171         2.665382576     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3857703     RMS=    0.5642708350E-02
guidesymcheck> mean and sd:         0.4458359862        0.3714460730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9022728477        1.9022728477       -3.2843846642
guidesymcheck> mean and sd:         0.4480181071        0.3823974267 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8215035159        3.7237763635       -3.2843846642
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66564 E=    -120.572620176581     steps=  103 RMS= 0.66386E-02 Markov E=    -121.385770265448     t=     4013.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66565 E=    -119.886571363490     steps=   84 RMS= 0.68377E-02 Markov E=    -121.385770265448     t=     4013.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66566 E=    -120.886220985711     steps=  102 RMS= 0.79680E-02 Markov E=    -121.385770265448     t=     4013.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66567 E=    -121.410849670457     steps=   83 RMS= 0.76273E-02 Markov E=    -121.385770265448     t=     4013.3
guidesymopt> initial guidesym value for identity orientation=    -20.04138401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57012500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01716837     iterations=     9 aa     -1.39803       -0.887170        0.859445    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57012500     iterations=    22 aa     -1.08862        -1.91855        0.383630    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50429936     iterations=    16 aa      1.79542         1.26935       -0.268511    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12709130     iterations=    11 aa    -0.784604         2.01709       -0.411147    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.12709130     iterations=     8 aa      1.85494         1.93980        -1.47091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57388204     iterations=     9 aa      1.78942        -1.22811        0.612434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37323423     iterations=     7 aa    -0.819109       -0.101781       -0.644064    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53663844     iterations=    23 aa    -0.515115        0.849963       -0.487015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57012500     iterations=    14 aa    -0.856077        -2.05712        0.517769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53663844     iterations=    11 aa      2.05168         1.72623         1.42656    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87586195     iterations=     8 aa     -1.63437         1.53532       -0.591159    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50429936     iterations=     8 aa      1.01930         1.94793        0.265295    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57012500     iterations=    26 aa     -2.30124        0.817338        -1.10915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11037835     iterations=     8 aa     0.400847        0.442532E-01    0.813606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57012500     iterations=    26 aa      1.00751       -0.923640        -2.60258    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12709130     iterations=    12 aa      1.18923        0.414877         2.11989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07324840     iterations=     9 aa      1.97988        0.179616        0.744228    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12709130     iterations=     7 aa    -0.710850         2.05100       -0.453891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10833287     iterations=    12 aa     -3.11020        0.224654       -0.353774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57388204     iterations=    18 aa     0.689218         1.01782        -1.87069    
guidesymopt> BEST orientation guidesym value     -21.12709130     for aa    -0.7108498539         2.050996163       -0.4538907977     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4108497     RMS=    0.7627312989E-02
guidesymcheck> mean and sd:         0.4037286284        0.3576982786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.0495330817        2.0495330817       -3.2674835661
guidesymcheck> mean and sd:         0.4115642239        0.3547267250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7394947460        3.7890278277       -3.2674835661
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66568 E=    -120.955083606239     steps=   78 RMS= 0.79371E-02 Markov E=    -121.410849670457     t=     4013.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66569 E=    -120.585263995724     steps=   87 RMS= 0.71669E-02 Markov E=    -121.410849670457     t=     4013.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66570 E=    -120.610384800838     steps=   75 RMS= 0.57233E-02 Markov E=    -121.410849670457     t=     4013.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66571 E=    -120.831226747533     steps=  170 RMS= 0.51715E-02 Markov E=    -121.410849670457     t=     4013.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66572 E=    -120.243395210098     steps=  125 RMS= 0.74116E-02 Markov E=    -121.410849670457     t=     4013.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66573 E=    -121.413748307357     steps=   66 RMS= 0.62579E-02 Markov E=    -121.410849670457     t=     4013.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66574 E=    -121.411238898465     steps=   72 RMS= 0.79220E-02 Markov E=    -121.413748307357     t=     4013.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66575 E=    -121.070596407448     steps=   99 RMS= 0.71594E-02 Markov E=    -121.411238898465     t=     4013.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66576 E=    -121.146493097672     steps=   71 RMS= 0.55926E-02 Markov E=    -121.411238898465     t=     4013.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.90805444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11822019    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34676878     iterations=    46 aa     0.882480        0.869543        -2.15946    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43192272     iterations=     9 aa     0.103171         1.07632        -1.62559    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57302176     iterations=    13 aa     0.588463        0.797824        0.367944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28025967     iterations=    11 aa     0.297988        -1.54729        0.828335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43192272     iterations=    25 aa    -0.183518        -2.35678       -0.933488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46344219     iterations=    11 aa    -0.971307E-01   -0.980248         1.17114    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57302176     iterations=     9 aa     -1.52703        -1.52338        0.572312E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57302176     iterations=    19 aa     -1.03625         2.97208        -1.55649    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07720174     iterations=    14 aa     -1.90529        -2.08851         1.57065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30911745     iterations=     8 aa     -1.21194        0.853876E-01     1.70933    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07720174     iterations=    10 aa     -1.31736         1.66681       -0.799329E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11822019     iterations=    10 aa      2.48035         1.79551       -0.195500    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57302176     iterations=    11 aa      1.02977        0.149617        -1.07941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31227420     iterations=    24 aa      1.16147       -0.487323        -1.63962    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07720174     iterations=     9 aa      1.10640         2.21089        -1.28615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09302038     iterations=     8 aa      1.80319         1.29662        0.370383    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07720174     iterations=    10 aa     0.363666E-01     2.25531       -0.860310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88058165     iterations=     7 aa     0.359107E-01    -1.60558       -0.552549    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98014340     iterations=    10 aa     0.119189        0.324994         1.79931    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43192272     iterations=    12 aa    -0.516945        0.809861       -0.415135    
guidesymopt> BEST orientation guidesym value     -21.07720174     for aa     0.3636660852E-01     2.255310959       -0.8603098004     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.1464931     RMS=    0.5592564935E-02
guidesymcheck> mean and sd:         0.4028758625        0.3646399800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8663778828        1.8663778828       -3.2626474092
guidesymcheck> mean and sd:         0.3966742568        0.3348960010 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66577 E=    -121.413187306992     steps=   75 RMS= 0.75684E-02 Markov E=    -121.146493097672     t=     4013.9
guidesymopt> initial guidesym value for identity orientation=    -20.04309499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58262485    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16907462     iterations=    10 aa      1.13514       -0.663049        -1.46099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09610950     iterations=     9 aa     0.342701       -0.169312        0.659488    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14760560     iterations=    11 aa    -0.362216         2.19017       -0.652129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94770636     iterations=     8 aa     -2.33271        -1.46021       -0.583561    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02110202     iterations=    10 aa    -0.221556         2.42259        -1.66268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89645058     iterations=     7 aa      1.58822        0.214255       -0.675713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00284371     iterations=    10 aa    -0.403751         1.56397        -2.35218    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52608713     iterations=    13 aa      2.19553       -0.425323        0.646885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11893236     iterations=     9 aa    -0.159532       -0.929933E-01    -2.58626    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52608713     iterations=    11 aa    -0.880864        0.458155        0.522354    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94043809     iterations=     9 aa    -0.126855         1.57850       -0.483550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00284371     iterations=     7 aa    -0.791657         1.16783        -1.81314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47535066     iterations=    14 aa      2.34739         1.69630         1.61977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52608713     iterations=    10 aa     0.752781        -2.07696       -0.522212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58262485     iterations=    13 aa     -1.07422        -1.91972        0.389951    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42677315     iterations=    12 aa      2.44161       -0.541858        -1.12579    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39195326     iterations=    15 aa    -0.151461         1.64271        0.601755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27542090     iterations=     8 aa     -1.89875        -2.20418       -0.982546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16907462     iterations=    10 aa    -0.987391        -1.85643        0.981442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58262485     iterations=    31 aa      1.06941       -0.957301E-01    -1.47299    
guidesymopt> BEST orientation guidesym value     -21.14760560     for aa    -0.3622160582         2.190165822       -0.6521288859     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4131873     RMS=    0.7568441100E-02
guidesymcheck> mean and sd:         0.4076564839        0.3604064021 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9447338974        1.9447338974       -3.2410576924
guidesymcheck> mean and sd:         0.4074064419        0.3475386277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5558819774        3.5006158748       -3.2410576924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66578 E=    -119.537355571053     steps=   53 RMS= 0.66186E-02 Markov E=    -121.413187306992     t=     4014.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66579 E=    -120.725703013713     steps=   66 RMS= 0.56467E-02 Markov E=    -121.413187306992     t=     4014.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66580 E=    -119.871626426465     steps=   89 RMS= 0.75156E-02 Markov E=    -121.413187306992     t=     4014.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66581 E=    -121.005053798160     steps=   65 RMS= 0.76740E-02 Markov E=    -121.413187306992     t=     4014.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66582 E=    -120.593292902014     steps=   66 RMS= 0.50808E-02 Markov E=    -121.413187306992     t=     4014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66583 E=    -120.794602937277     steps=   72 RMS= 0.50317E-02 Markov E=    -121.413187306992     t=     4014.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66584 E=    -120.252995417411     steps=   87 RMS= 0.73230E-02 Markov E=    -121.413187306992     t=     4014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66585 E=    -120.883795638357     steps=  100 RMS= 0.78216E-02 Markov E=    -121.413187306992     t=     4014.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66586 E=    -120.113110803644     steps=  261 RMS= 0.78547E-02 Markov E=    -121.413187306992     t=     4014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66587 E=    -120.848573978024     steps=   96 RMS= 0.69231E-02 Markov E=    -121.413187306992     t=     4014.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66588 E=    -120.802800977283     steps=   58 RMS= 0.74444E-02 Markov E=    -121.413187306992     t=     4014.5
guidesymopt> initial guidesym value for identity orientation=    -20.00852174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35296648    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99238016     iterations=    13 aa    -0.179620        0.163547E-01     2.94039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32885876     iterations=     8 aa     0.744793        -1.47807         1.09135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81122921     iterations=    10 aa     -1.19063         1.28959        -1.73630    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26035735     iterations=    11 aa    -0.638004        0.167036         1.04688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88206172     iterations=    12 aa     0.525584        0.257007        -1.89938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68731252     iterations=     6 aa      1.50230         2.07472         1.08379    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32885876     iterations=    12 aa     -1.98494       -0.138995E-01    -1.97536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33922728     iterations=     9 aa      2.17003        -1.34666       -0.902457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11186825     iterations=    14 aa      1.93646       -0.224649        0.455977    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22954458     iterations=    17 aa    -0.909102         1.96815       -0.357984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62814634     iterations=    10 aa    -0.717928        0.709997       -0.662353E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62814634     iterations=    10 aa     -1.06087        -1.01251         2.64873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32885876     iterations=     8 aa      2.16819       -0.462782         2.27056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35296648     iterations=    15 aa      1.00503        -2.89354        -1.33971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31801043     iterations=    12 aa     0.538446        0.885087        0.348207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15272424     iterations=    21 aa    -0.444453E-01   -0.447190        -1.65260    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22954458     iterations=    10 aa      1.60530         2.07808        -1.40565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18580781     iterations=    14 aa     -1.09298         1.54574        -1.34988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35387390     iterations=     8 aa     0.226934         1.01543        -1.19467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18580781     iterations=    18 aa     0.918745         1.41612         1.61779    
guidesymopt> BEST orientation guidesym value     -21.22954458     for aa      1.605297010         2.078077293        -1.405649122     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8028010     RMS=    0.7444379693E-02
guidesymcheck> mean and sd:         0.4031730561        0.3904407939 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.1683109661        2.1683109661       -3.3351064293
guidesymcheck> mean and sd:         0.3940745977        0.3587673299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9281002480        4.0964112142       -3.3351064293
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66589 E=    -119.558090491448     steps=  103 RMS= 0.78283E-02 Markov E=    -120.802800977283     t=     4014.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66590 E=    -121.347387166121     steps=  117 RMS= 0.66221E-02 Markov E=    -120.802800977283     t=     4014.7
guidesymopt> initial guidesym value for identity orientation=    -19.79634437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15635048    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06308690     iterations=    10 aa     0.132062        -1.34622         2.54526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16193372     iterations=    12 aa     0.495721       -0.740057         2.05567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08823400     iterations=     9 aa    -0.188763         1.63595       -0.429521    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.15635048     iterations=    11 aa     0.425561       -0.923673       -0.583187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08823400     iterations=     7 aa     -1.45080        0.913320        0.931076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75976295     iterations=     9 aa     0.331200        0.365906        -1.58696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81552255     iterations=    12 aa    -0.698922E-01   -0.520085E-01    -2.44990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75976295     iterations=    11 aa     -3.11332        0.142950       -0.695753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16193372     iterations=    25 aa    -0.819913       -0.153168        -1.69205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78289798     iterations=    12 aa     0.908373         1.12320        -2.61199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47929248     iterations=    11 aa      1.25070         1.76746        0.964907E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40418882     iterations=    17 aa     0.920593        0.404584       -0.553095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06042269     iterations=    10 aa     -1.03438        -1.24357        -1.26213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40418882     iterations=    10 aa      1.06764        -2.31673         1.32401    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15635048     iterations=    16 aa     0.969018       -0.363142        0.842411    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15493264     iterations=    14 aa     -2.19537        0.445811        0.653065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78289798     iterations=    13 aa      2.10101       -0.613364        0.562617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06042269     iterations=     7 aa      2.04162        0.386884E-01     2.22977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40418882     iterations=    13 aa    -0.496775        -2.18628        0.715511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40418882     iterations=    20 aa     -2.05724       -0.728337       -0.433098    
guidesymopt> BEST orientation guidesym value     -21.15635048     for aa     0.9690184972       -0.3631418626        0.8424107719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3473872     RMS=    0.6622095033E-02
guidesymcheck> mean and sd:         0.4207968105        0.3951560048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9845786253        1.9845786253       -3.5480516466
guidesymcheck> mean and sd:         0.4019281710        0.3625096720 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66591 E=    -120.550703127721     steps=  118 RMS= 0.76425E-02 Markov E=    -121.347387166121     t=     4014.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66592 E=    -120.202365098374     steps=   74 RMS= 0.54658E-02 Markov E=    -121.347387166121     t=     4014.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66593 E=    -119.790566689422     steps=  118 RMS= 0.78618E-02 Markov E=    -121.347387166121     t=     4014.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66594 E=    -121.335093304346     steps=   99 RMS= 0.71006E-02 Markov E=    -121.347387166121     t=     4015.0
guidesymopt> initial guidesym value for identity orientation=    -19.81945838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32314469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32314469     iterations=    10 aa     0.353303       -0.956745       -0.674367    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97022547     iterations=    17 aa    -0.245686        -2.49196         1.88341    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79623903     iterations=    12 aa    -0.370977        -2.71159        -1.27311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82417660     iterations=     9 aa      2.56477       -0.282122       -0.961316E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32314469     iterations=    18 aa      1.03207         2.23625        -1.22869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75170846     iterations=    24 aa    -0.232953         2.32830        0.873121    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32314469     iterations=    18 aa      1.09581         1.12799         2.87519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05088399     iterations=    16 aa     -1.31375         1.20051        -1.03692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64003562     iterations=    21 aa     -1.18856        -1.80424        0.308090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15268998     iterations=     9 aa      1.65110       -0.377865         1.48636    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32314469     iterations=    13 aa      1.17031        0.268148         1.93488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07512839     iterations=    11 aa    -0.932724        -1.18724       -0.608615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37491462     iterations=    11 aa      1.65324         1.75714       -0.228170    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64003562     iterations=    14 aa     0.200901        -2.34085         1.02766    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32141363     iterations=    26 aa      1.02497         2.28699        -1.24504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64003562     iterations=    17 aa    -0.514534        -2.17158        0.700832    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32314469     iterations=    16 aa      1.18126        0.404900         2.11579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82687302     iterations=    13 aa      2.16327         1.38125         1.39061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11869658     iterations=     7 aa     -1.25834         2.04889        0.535888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64003562     iterations=    16 aa     -2.19619       -0.328208       -0.657284    
guidesymopt> BEST orientation guidesym value     -21.32314469     for aa     0.3533027837       -0.9567446590       -0.6743666075     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3350933     RMS=    0.7100622687E-02
guidesymcheck> mean and sd:         0.3807532725        0.3228664646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3763640607        0.3229419052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4800136477        1.7441021923       -3.4205909022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66595 E=    -118.830673804236     steps=   61 RMS= 0.61006E-02 Markov E=    -121.335093304346     t=     4015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66596 E=    -119.887993836823     steps=  115 RMS= 0.67495E-02 Markov E=    -121.335093304346     t=     4015.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66597 E=    -120.246306160877     steps=   83 RMS= 0.60695E-02 Markov E=    -121.335093304346     t=     4015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66598 E=    -120.782466207991     steps=   86 RMS= 0.64361E-02 Markov E=    -121.335093304346     t=     4015.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66599 E=    -120.839718475134     steps=  144 RMS= 0.67294E-02 Markov E=    -121.335093304346     t=     4015.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66600 E=    -121.346700440938     steps=   52 RMS= 0.71907E-02 Markov E=    -121.335093304346     t=     4015.3
guidesymopt> initial guidesym value for identity orientation=    -19.86437856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32799526    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.32799526     iterations=    12 aa     0.182681        -1.01991       -0.937360    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32799526     iterations=    15 aa    -0.652886        -1.08947        -2.20619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13231165     iterations=     9 aa    -0.793122        -1.26866       -0.476072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34211689     iterations=     8 aa      1.53827        -1.30357        0.586687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12729393     iterations=     7 aa      1.12890        -1.10368         1.10141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34211689     iterations=    18 aa      1.49455        -1.34438        0.549174    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87150471     iterations=     7 aa      2.23944        -1.63258        0.482002    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32799526     iterations=    11 aa     0.735195       -0.673904        0.253736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66909251     iterations=    17 aa     0.248769        -2.34935         1.04212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80419669     iterations=     7 aa      2.40685       -0.570991        -1.13590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79792984     iterations=    12 aa     -1.05817        -2.26020        -1.32579    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22409902     iterations=     8 aa     0.471331         2.44031         1.16220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80419669     iterations=     6 aa     0.703317        -1.03972         2.34585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16106801     iterations=     6 aa    -0.302368        -1.54440       -0.949958    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66909251     iterations=    24 aa     -2.29117        0.698391        -1.10506    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80419669     iterations=    22 aa    -0.258353       -0.946516        0.807703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13231165     iterations=    17 aa     -2.04578        0.571953        -2.33081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99760384     iterations=     6 aa      1.06263         1.91840         1.28753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88255095     iterations=    10 aa     0.559923        -1.72770         2.45660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79792984     iterations=    16 aa     0.873842         1.15161        -2.55970    
guidesymopt> BEST orientation guidesym value     -21.32799526     for aa     0.7351946419       -0.6739036956        0.2537357551     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3467004     RMS=    0.7190657709E-02
guidesymcheck> mean and sd:         0.3824563746        0.3148876214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3765307687        0.3111319446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.3307456115        1.7170686007       -3.4285902246
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66601 E=    -121.121317009328     steps=  111 RMS= 0.68554E-02 Markov E=    -121.346700440938     t=     4015.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66602 E=    -121.347092102668     steps=   60 RMS= 0.66482E-02 Markov E=    -121.346700440938     t=     4015.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66603 E=    -121.049628651455     steps=   66 RMS= 0.47192E-02 Markov E=    -121.347092102668     t=     4015.5
guidesymopt> initial guidesym value for identity orientation=    -19.60347980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46106874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03073578     iterations=    12 aa     -1.18673         1.53237         1.48251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83846116     iterations=    12 aa     0.652005E-01    0.153900       -0.724386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03073578     iterations=     8 aa      1.39503         1.06100       -0.818953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86460859     iterations=     8 aa    -0.672976        -1.16992         1.69274    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37593082     iterations=    11 aa     -2.37796       -0.775321         1.28873    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37593082     iterations=    17 aa     0.469214       -0.891300       -0.324193    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.37593082     iterations=    12 aa     0.739789       -0.682529        0.299626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86169948     iterations=     8 aa      1.62739        0.269957       -0.478755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68428917     iterations=    10 aa      1.02791        -2.69738       -0.802580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03073578     iterations=     7 aa     0.692471        -1.44589         1.30844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31111407     iterations=    24 aa    -0.724778       -0.164098E-01     1.64732    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58204824     iterations=    14 aa      1.15347         1.82302        0.202672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83266249     iterations=    11 aa     0.476398E-01    -3.22394        0.552141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46106874     iterations=    23 aa    -0.733794E-01    -2.30024       -0.912161    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46106874     iterations=    13 aa      1.73613        -1.27010        0.179479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15925304     iterations=     9 aa      2.38952        0.359060         1.55589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15925304     iterations=    15 aa      2.07677       -0.603675         1.11962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58204824     iterations=    23 aa      2.23215        0.338450       -0.768901    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58204824     iterations=    19 aa    -0.960461       -0.361700       -0.862862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03073578     iterations=    12 aa     -1.95935        0.952374        -2.43160    
guidesymopt> BEST orientation guidesym value     -21.37593082     for aa     -2.377963925       -0.7753213769         1.288725624     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0496287     RMS=    0.4719160871E-02
guidesymcheck> mean and sd:         0.3855675235        0.3624866841 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.4756464493        1.4756464493       -3.5880753800
      26        1.5267801085        1.5267801085       -3.1302630115
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66604 E=     -120.4020641509 steps=   62 RMS= 0.78428E-02                               t=     4015.6
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66605 E=     -120.1071068726 steps=   56 RMS= 0.62188E-02                               t=     4015.6
guidesymcheck> mean and sd:         0.3857078029        0.3533213996 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6608493876        3.1364958369       -3.3031508035
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66606 E=    -119.465586411526     steps=  134 RMS= 0.50428E-02 Markov E=    -121.049628651455     t=     4015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66607 E=    -121.048199387570     steps=   53 RMS= 0.67080E-02 Markov E=    -121.049628651455     t=     4015.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66608 E=    -119.936921605795     steps=  125 RMS= 0.73769E-02 Markov E=    -121.048199387570     t=     4015.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66609 E=    -121.046130412686     steps=   95 RMS= 0.57786E-02 Markov E=    -121.048199387570     t=     4015.9
guidesymopt> initial guidesym value for identity orientation=    -19.54649419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39293795    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22387083     iterations=    11 aa    -0.388285        -1.09295        -1.74753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89136951     iterations=     8 aa      1.09950       -0.444408        -1.97844    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89136951     iterations=    10 aa    -0.918992         1.12843         2.73235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68332650     iterations=    15 aa    -0.855414       -0.527182       -0.480671    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22387083     iterations=    12 aa     -1.69957         1.33265        0.326794    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22387083     iterations=    18 aa      1.22305        0.863988         2.74161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68332650     iterations=    27 aa     -1.12380        0.872721        -2.61091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97741810     iterations=    10 aa      1.09141         1.87806         1.15490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96125183     iterations=    11 aa      1.93456        0.190485E-01    0.519790    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22387083     iterations=     6 aa      1.23175        0.767961         2.65165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68332650     iterations=    12 aa      2.29636        0.335887E-01   -0.893893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68332650     iterations=     8 aa     -1.06973       -0.114157        -1.29042    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89136951     iterations=    11 aa     0.534769        0.835047        0.535700    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18091172     iterations=    10 aa    -0.537034         2.49277        0.660436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94191358     iterations=    15 aa     -1.69160         1.30522         1.81462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39293795     iterations=    17 aa     -1.07407        0.722176E-01     1.30663    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.22387083     iterations=    15 aa      2.40082         1.47954        -1.53615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71523791     iterations=     9 aa      2.05227        -1.44067         1.12303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96125183     iterations=     8 aa     0.488614        -2.06882        -1.24788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18091172     iterations=    11 aa    -0.638804         2.48210        0.690542    
guidesymopt> BEST orientation guidesym value     -21.22387083     for aa    -0.3882853410        -1.092952615        -1.747533292     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0461304     RMS=    0.5778634180E-02
guidesymcheck> mean and sd:         0.4188330198        0.3911894675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6491638996        1.6491638996       -2.8942043847
guidesymcheck> mean and sd:         0.3923790565        0.3714893226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7504669898        3.1994791750       -3.5924216984
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66610 E=    -120.646693199992     steps=  161 RMS= 0.40866E-02 Markov E=    -121.046130412686     t=     4016.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66611 E=    -120.511666336149     steps=   69 RMS= 0.63437E-02 Markov E=    -121.046130412686     t=     4016.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66612 E=    -120.439470566564     steps=   63 RMS= 0.57304E-02 Markov E=    -121.046130412686     t=     4016.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66613 E=    -121.044989058986     steps=   75 RMS= 0.59024E-02 Markov E=    -121.046130412686     t=     4016.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66614 E=    -121.045226482479     steps=   60 RMS= 0.49705E-02 Markov E=    -121.044989058986     t=     4016.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66615 E=    -120.954870990352     steps=   85 RMS= 0.58815E-02 Markov E=    -121.045226482479     t=     4016.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66616 E=    -120.563969494298     steps=   69 RMS= 0.79186E-02 Markov E=    -121.045226482479     t=     4016.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66617 E=    -121.101048041654     steps=  118 RMS= 0.62092E-02 Markov E=    -121.045226482479     t=     4016.3
guidesymopt> initial guidesym value for identity orientation=    -19.50549347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31021348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68864981     iterations=     9 aa    -0.912150        0.661278         2.00956    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10824478     iterations=    11 aa     -2.05177        0.836090        0.659091    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61007784     iterations=    17 aa      1.09174         1.87092        0.288928    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10824478     iterations=    16 aa    -0.437966        -1.08711        -1.79237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68864981     iterations=    13 aa      1.07400        -2.04287        0.687661    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80926324     iterations=     9 aa      2.23900        -1.85659         1.54530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75878165     iterations=     8 aa     -2.62225       -0.945416E-01   -0.255588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90249086     iterations=     6 aa     -1.40616       -0.536067        0.425939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61007784     iterations=    13 aa    -0.251229        -1.00358        0.973804    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88687449     iterations=    15 aa     -2.00271         1.91487       -0.159218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92814608     iterations=    15 aa     -1.45114       -0.211090       -0.502699    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10824478     iterations=    13 aa     -1.71520         1.31481        0.357927    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10824478     iterations=    13 aa    -0.949613       -0.982089        -2.44873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61007784     iterations=    11 aa     0.474937E-01     2.28452        0.846903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88350497     iterations=     9 aa     -1.23580        0.234106        0.343145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80926324     iterations=    14 aa     -1.66924         2.30297        -1.52467    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10824478     iterations=    12 aa     0.152295         2.24070       -0.770731    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10824478     iterations=    17 aa     0.212166        -1.00526       -0.733272    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10824478     iterations=    12 aa     -1.40507         1.61704        0.123952    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10824478     iterations=    13 aa      1.13946       -0.628559E-01     1.64055    
guidesymopt> BEST orientation guidesym value     -21.10824478     for aa      1.139456491       -0.6285594248E-01     1.640548085     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.1010480     RMS=    0.6209201680E-02
guidesymcheck> mean and sd:         0.4240054050        0.3934785564 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.7219031334        1.7219031334       -3.0860818355
guidesymcheck> mean and sd:         0.4008745993        0.3794283311 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8878977286        3.1601094625       -3.5882522145
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66618 E=    -121.101343460147     steps=   67 RMS= 0.59194E-02 Markov E=    -121.101048041654     t=     4016.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66619 E=    -121.134052985860     steps=   56 RMS= 0.78333E-02 Markov E=    -121.101343460147     t=     4016.4
guidesymopt> initial guidesym value for identity orientation=    -19.68948660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42710064    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87343524     iterations=    11 aa      2.10646        0.615879       -0.620735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42710064     iterations=    21 aa      2.40852       -0.169192        0.813636    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88336342     iterations=    19 aa    -0.177247E-01     1.10900         1.60878    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05669705     iterations=    11 aa      1.26713        0.682922         2.55045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88336342     iterations=    13 aa    -0.535408         1.17178         2.32622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66491210     iterations=    15 aa     0.843426       -0.730123       -0.957361E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05669705     iterations=    13 aa     0.498494       -0.893425       -0.195994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42710064     iterations=    14 aa    -0.226978        0.871282       -0.819952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42710064     iterations=    12 aa    -0.290977        0.842667       -0.675301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42710064     iterations=    16 aa    -0.702318        0.531129        0.429301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42710064     iterations=    12 aa    -0.461120        0.744713       -0.260755    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42710064     iterations=     8 aa     -1.83184        -2.03912        -1.26570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87343524     iterations=    28 aa      1.36966         1.63041        0.620460E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93385610     iterations=     8 aa     -1.43515        -2.67323       -0.793148E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93385610     iterations=     8 aa    -0.117174        0.793556E-01     2.02163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88336342     iterations=    15 aa     0.282964        0.995437         1.08173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88336342     iterations=    13 aa     -2.25429        0.969762        -1.17129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87343524     iterations=    10 aa     0.548058         2.11586        0.578894    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96352537     iterations=    13 aa    -0.112302         2.26452        -2.35057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66491210     iterations=    11 aa      1.20269        0.549286E-01     1.25221    
guidesymopt> BEST orientation guidesym value     -21.05669705     for aa     0.4984939606       -0.8934249737       -0.1959937399     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1340530     RMS=    0.7833337595E-02
guidesymcheck> mean and sd:         0.4451747366        0.4024390760 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4311906868        0.4073448543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0678006853        3.6282039398       -3.4976493079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66620 E=    -121.135601982638     steps=   62 RMS= 0.54073E-02 Markov E=    -121.134052985860     t=     4016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66621 E=    -121.135526477453     steps=   53 RMS= 0.69785E-02 Markov E=    -121.135601982638     t=     4016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66622 E=    -120.144660367405     steps=   70 RMS= 0.75450E-02 Markov E=    -121.135526477453     t=     4016.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66623 E=    -119.831110644699     steps=   93 RMS= 0.63212E-02 Markov E=    -121.135526477453     t=     4016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66624 E=    -120.553546909244     steps=   86 RMS= 0.59573E-02 Markov E=    -121.135526477453     t=     4016.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66625 E=    -118.710484032437     steps=  102 RMS= 0.72499E-02 Markov E=    -121.135526477453     t=     4016.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66626 E=    -121.123572243588     steps=   87 RMS= 0.66024E-02 Markov E=    -121.135526477453     t=     4016.7
guidesymopt> initial guidesym value for identity orientation=    -19.76221598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50648913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93791306     iterations=     7 aa    -0.964513         1.82728        -2.06423    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50648913     iterations=    15 aa    -0.735697        0.519291        0.563794    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02945077     iterations=    17 aa     0.668580       -0.784410        0.253552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88746307     iterations=     7 aa      1.90559       -0.762704E-01    0.449338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77552758     iterations=    16 aa     -1.12683        0.766377        -2.51778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37095837     iterations=    13 aa    -0.831736       -0.135690        -1.68075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37095837     iterations=    15 aa    -0.888557       -0.481724E-03    -1.98148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77552758     iterations=    12 aa     0.336772         2.21840        0.681862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20595973     iterations=     9 aa      1.47908        -1.35265        0.583463    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77552758     iterations=     8 aa    -0.615363         2.32238         1.09045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91960644     iterations=    15 aa     -1.73379        0.656845         1.93912    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50648913     iterations=    21 aa    -0.163875        0.905206       -0.884602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01674837     iterations=     9 aa      2.19753       -0.139415        -1.86689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96167522     iterations=    10 aa    -0.445717        0.324457         1.39658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77552758     iterations=    12 aa     -1.08569       -0.186663E-01    -1.45481    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02945077     iterations=     7 aa     0.613916       -0.825106        0.133122    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02945077     iterations=    20 aa    -0.863259        -1.01592        -2.25684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50648913     iterations=    20 aa     -1.02047       -0.129151E-01     1.72015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91597161     iterations=     6 aa    -0.471416        -1.50390       -0.647631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50648913     iterations=    15 aa    -0.691134        -2.35523       -0.941942    
guidesymopt> BEST orientation guidesym value     -21.02945077     for aa     0.6139162476       -0.8251055410        0.1331217446     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1235722     RMS=    0.6602358234E-02
guidesymcheck> mean and sd:         0.4380538610        0.4098057270 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.0994031159        2.0994031159       -3.7700470053
guidesymcheck> mean and sd:         0.4180255875        0.3893049896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.0979514095        2.8943719265       -3.4864065877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66627 E=    -118.620809451084     steps=   92 RMS= 0.77726E-02 Markov E=    -121.123572243588     t=     4016.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66628 E=    -121.022932147463     steps=   62 RMS= 0.71268E-02 Markov E=    -121.123572243588     t=     4016.9
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.76268881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55215778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55215778     iterations=    16 aa    -0.740342        0.536060        0.551869    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13842428     iterations=     9 aa     0.585038       -0.828814        0.709743E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02781625     iterations=    13 aa      1.90414         1.00208       -0.381583    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19465407     iterations=    16 aa    -0.729287         2.14295         1.91562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55215778     iterations=    13 aa      1.19250        -1.89833       -0.939360E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13842428     iterations=    25 aa     -2.41578       -0.873442         1.39002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02781625     iterations=    13 aa    -0.571607E-01    -1.09573         1.28659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02781625     iterations=    17 aa      2.27318        0.434461E-01   -0.897298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22629812     iterations=    15 aa      1.21293       -0.488543        0.133659E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02983254     iterations=    13 aa     -1.18314         1.26981        -1.52832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02781625     iterations=    10 aa      1.26844         1.71250        0.146234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96272202     iterations=    11 aa      1.11307       -0.361599        -1.85943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96272202     iterations=     8 aa     -2.19104       -0.368049       -0.622930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37784736     iterations=    21 aa     -1.02150       -0.572671        0.137653    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62948288     iterations=     8 aa    -0.212747         2.17338       -0.978265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83665404     iterations=    17 aa      1.29243       -0.104443        -2.66644    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62948288     iterations=    12 aa     0.142030         2.25012        -1.15222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02781625     iterations=    15 aa    -0.847876       -0.569652       -0.397446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03503967     iterations=     6 aa     0.681028        -1.28603        0.212045    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54994448     iterations=     7 aa     0.492084        -1.06855         2.72220    
guidesymopt> BEST orientation guidesym value     -21.13842428     for aa     -2.415776365       -0.8734420642         1.390021410     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0229321     RMS=    0.7126823644E-02
guidesymcheck> mean and sd:         0.4426399450        0.4399015129 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.3191773073        2.3191773073       -3.5203789661
guidesymcheck> mean and sd:         0.4301670420        0.3983065251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7639507461        2.5474990020       -3.7981280553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66629 E=    -120.438822337396     steps=   87 RMS= 0.64631E-02 Markov E=    -121.022932147463     t=     4017.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66630 E=    -120.992505453364     steps=   81 RMS= 0.66830E-02 Markov E=    -121.022932147463     t=     4017.0
guidesymopt> initial guidesym value for identity orientation=    -19.80738948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92084677    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98303383     iterations=    13 aa      1.28853        0.441280         2.32913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09448187     iterations=    18 aa      2.97259         1.30225       -0.530087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04313397     iterations=    22 aa      1.40347        0.435914        0.629463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61710540     iterations=    24 aa    -0.820424        -1.34142        -2.48875    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98303383     iterations=    13 aa      2.80593        0.974219        -1.62778    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09448187     iterations=    12 aa     0.134412       -0.343000       -0.924321    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92084677     iterations=    10 aa      2.04937        0.756551       -0.536799    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98303383     iterations=    11 aa     -2.40035       -0.816537         1.38722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62518234     iterations=    17 aa     0.609888        -1.67304        -3.21478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61710540     iterations=    10 aa      1.13065       -0.243547        0.807568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30609843     iterations=    21 aa     0.691305        -1.83692        0.279685E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32187699     iterations=    11 aa     -1.11066        0.882297        -1.86818    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92084677     iterations=    13 aa    -0.109725         2.28314        0.904327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92520588     iterations=    10 aa      1.42593        -2.71630        0.719536E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98303383     iterations=    14 aa     0.311914       -0.994718       -0.511915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04313397     iterations=    14 aa     0.432254         1.89297         2.19410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50682976     iterations=    12 aa      2.05983        -1.05272        0.432883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46355989     iterations=    11 aa      1.43752         1.90760        0.402143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50682976     iterations=    19 aa      2.26200       -0.659725        0.620076    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92084677     iterations=    21 aa    -0.608727E-02    -1.09885         1.35929    
guidesymopt> BEST orientation guidesym value     -20.98303383     for aa     0.3119139672       -0.9947180678       -0.5119149620     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9925055     RMS=    0.6683020026E-02
guidesymcheck> mean and sd:         0.4231083519        0.3728949851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9214869884        1.9214869884       -3.7761191041
guidesymcheck> mean and sd:         0.4469636846        0.4981486478 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        2.5253461179        3.8220957553       -3.3663854996
      37        2.8101264600        4.7316134484       -3.7761191041
guidesymcheck> suggest replacing atom       37 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66631 E=     -119.6237516678 steps=   81 RMS= 0.67055E-02                               t=     4017.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66632 E=     -119.9879416149 steps=   83 RMS= 0.54209E-02                               t=     4017.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66633 E=    -120.124013876214     steps=  135 RMS= 0.77119E-02 Markov E=    -120.992505453364     t=     4017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66634 E=    -120.992267671669     steps=   63 RMS= 0.57655E-02 Markov E=    -120.992505453364     t=     4017.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66635 E=    -119.290754613883     steps=  126 RMS= 0.68034E-02 Markov E=    -120.992267671669     t=     4017.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66636 E=    -121.340168457971     steps=  114 RMS= 0.69698E-02 Markov E=    -120.992267671669     t=     4017.4
guidesymopt> initial guidesym value for identity orientation=    -19.81707564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99439815    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58880177     iterations=     8 aa      1.07699       -0.450664        -1.86246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63918532     iterations=    14 aa      1.13651       -0.220774        0.785655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58260638     iterations=    20 aa    -0.737293        0.471391        0.569213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58880177     iterations=    10 aa    -0.545593         1.21689         2.42823    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99439815     iterations=    27 aa    -0.417121         2.30787        0.971817    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99439815     iterations=    21 aa     0.418573E-02    -1.06276         1.30326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96978280     iterations=     7 aa     0.498239         2.18718       -0.968120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11504798     iterations=    13 aa      1.97938        0.351443        -1.61941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46516660     iterations=    12 aa    -0.643645         1.02626        0.340869    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99439815     iterations=    25 aa     0.243468        -1.09817         1.68646    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96978280     iterations=    13 aa    -0.533084        -1.13977        -1.85266    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63918532     iterations=     8 aa     0.977281       -0.559310        0.202569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59580551     iterations=     6 aa    -0.944455        0.509403        -2.93773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58880177     iterations=    10 aa    -0.284363         1.19665         2.11026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96978280     iterations=    11 aa     -2.21289        0.337459        0.955502    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99439815     iterations=    15 aa    -0.919979       -0.417305       -0.797690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58880177     iterations=     9 aa     -2.22082       -0.167458       -0.632538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04988575     iterations=     5 aa      1.44684        0.620842       -0.275732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58260638     iterations=    17 aa      2.35242         1.40245         1.24382    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16385997     iterations=    25 aa     -1.96834        0.408289         1.78545    
guidesymopt> BEST orientation guidesym value     -20.99439815     for aa    -0.4171212562         2.307872978        0.9718167591     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3401685     RMS=    0.6969818288E-02
guidesymcheck> mean and sd:         0.4694269538        0.5172664907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.4391164374        3.4391164374       -3.7843985234
guidesymcheck> mean and sd:         0.4645061412        0.4395217645 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.0461827699        5.4852992074       -3.7843985234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66637 E=    -121.449255003359     steps=   79 RMS= 0.75068E-02 Markov E=    -121.340168457971     t=     4017.5
guidesymopt> initial guidesym value for identity orientation=    -19.82010928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72839030    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88646941     iterations=    14 aa     0.509863       -0.889671       -0.800868E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87518404     iterations=    10 aa     -2.50093         1.36485       -0.521446    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97948497     iterations=    11 aa     -2.22644         1.74348       -0.787164E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17740881     iterations=    18 aa    -0.629061       -0.743053       -0.371591E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88646941     iterations=    18 aa     -1.19057         1.75017        0.392901E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19205777     iterations=    10 aa    -0.849637        -1.37693        -1.02140    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69353253     iterations=     9 aa      2.60691       -0.613507        -1.02816    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17740881     iterations=    18 aa     -1.01279       -0.242136        -1.19675    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17740881     iterations=     7 aa    -0.543052       -0.809500        0.168146    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17740881     iterations=     8 aa      2.23069        0.455485       -0.764234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88646941     iterations=     7 aa      1.27729        0.304306         2.20713    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17740881     iterations=    18 aa     -1.77606         1.97389         1.38824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45713360     iterations=     9 aa      2.33547       -0.514883E-01     1.46668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72839030     iterations=    19 aa      1.16699       -0.900078E-01     1.01781    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19205777     iterations=    10 aa     -1.62365       -0.885118        -1.77831    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88646941     iterations=    16 aa     0.253891        -1.00988       -0.578691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88646941     iterations=    23 aa     -1.05230         1.83686       -0.525430E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88646941     iterations=    12 aa      1.27881        0.313820         2.21845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97476531     iterations=     8 aa      1.66352        0.774384        0.418017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62695539     iterations=    14 aa     0.934836        0.335045       -0.464943    
guidesymopt> BEST orientation guidesym value     -21.17740881     for aa    -0.5430524294       -0.8095001829        0.1681461181     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4492550     RMS=    0.7506777582E-02
guidesymcheck> mean and sd:         0.4460250941        0.4320173264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9665305308        1.9665305308       -3.7724976309
guidesymcheck> mean and sd:         0.4524119518        0.5903085492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        4.3479228552        6.3144533861       -3.7724976309
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66638 E=    -118.663416755812     steps=   87 RMS= 0.70913E-02 Markov E=    -121.449255003359     t=     4017.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66639 E=    -121.113438493337     steps=   55 RMS= 0.73294E-02 Markov E=    -121.449255003359     t=     4017.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66640 E=    -121.450332232514     steps=   71 RMS= 0.48720E-02 Markov E=    -121.449255003359     t=     4017.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66641 E=    -120.747999563114     steps=   86 RMS= 0.70668E-02 Markov E=    -121.450332232514     t=     4017.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66642 E=    -121.449725482562     steps=   78 RMS= 0.64575E-02 Markov E=    -121.450332232514     t=     4017.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66643 E=    -118.833115645094     steps=  136 RMS= 0.74480E-02 Markov E=    -121.449725482562     t=     4017.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66644 E=    -121.224287324562     steps=  115 RMS= 0.71248E-02 Markov E=    -121.449725482562     t=     4017.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66645 E=    -121.433233895583     steps=  109 RMS= 0.69241E-02 Markov E=    -121.449725482562     t=     4017.9
guidesymopt> initial guidesym value for identity orientation=    -19.84661698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71737345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93685515     iterations=     9 aa     -2.41790         1.52461       -0.565385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19508070     iterations=    18 aa     -2.90429       -0.323296        -1.28271    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22632132     iterations=     9 aa     -1.16127        0.714988        -2.57236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68540326     iterations=    16 aa    -0.419464        0.804928       -0.371688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00308048     iterations=    12 aa    -0.501758        -3.16130        0.437116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49466204     iterations=     9 aa     -1.12529        0.953812         2.50845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94176614     iterations=    15 aa    -0.227670        -2.86080        0.768093    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22632132     iterations=    15 aa    -0.407681       -0.888506        0.463249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02734005     iterations=     7 aa     -3.09504       -0.456606       -0.207073    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.22632132     iterations=    14 aa    -0.995454       -0.265017        -1.15241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77385108     iterations=    11 aa     -1.04117         2.37575        0.921594    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02734005     iterations=     9 aa    -0.627252        -2.94896       -0.607757E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68540326     iterations=    10 aa     -1.07524        -2.28920        -1.10200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25312809     iterations=    13 aa      1.66161        0.979090        -1.60791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02275226     iterations=    10 aa      1.25946         1.50943         1.01865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25312809     iterations=    10 aa     -1.28641         1.21197         1.13186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10218931     iterations=     6 aa    -0.904260         1.35561        0.309369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49466204     iterations=     6 aa      1.11244        0.293337        -1.33687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90813787     iterations=    17 aa    -0.707928        -1.00224        -2.07967    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22632132     iterations=    21 aa      2.07165        -1.94498        -1.48988    
guidesymopt> BEST orientation guidesym value     -21.22632132     for aa      2.071648411        -1.944984100        -1.489880793     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4332339     RMS=    0.6924107976E-02
guidesymcheck> mean and sd:         0.4380452145        0.5508914550 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.9929899337        3.9929899337       -3.8115978103
guidesymcheck> mean and sd:         0.4330434933        0.4072795220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9268620001        5.9198519338       -3.8115978103
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66646 E=    -120.692333986321     steps=  118 RMS= 0.64500E-02 Markov E=    -121.433233895583     t=     4018.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66647 E=    -121.210593307589     steps=   63 RMS= 0.62675E-02 Markov E=    -121.433233895583     t=     4018.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66648 E=    -119.872524448218     steps=  142 RMS= 0.67018E-02 Markov E=    -121.433233895583     t=     4018.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66649 E=    -120.543290399333     steps=   89 RMS= 0.46433E-02 Markov E=    -121.433233895583     t=     4018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66650 E=    -120.752754868331     steps=   72 RMS= 0.73407E-02 Markov E=    -121.433233895583     t=     4018.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66651 E=    -121.431310540479     steps=   81 RMS= 0.77985E-02 Markov E=    -121.433233895583     t=     4018.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66652 E=    -119.841676501381     steps=   59 RMS= 0.73867E-02 Markov E=    -121.433233895583     t=     4018.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66653 E=    -119.666881672059     steps=  160 RMS= 0.61878E-02 Markov E=    -121.433233895583     t=     4018.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66654 E=    -120.911301760543     steps=  118 RMS= 0.66914E-02 Markov E=    -121.433233895583     t=     4018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66655 E=    -120.797501233780     steps=   93 RMS= 0.76490E-02 Markov E=    -121.433233895583     t=     4018.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66656 E=    -121.434089078367     steps=   54 RMS= 0.75858E-02 Markov E=    -121.433233895583     t=     4018.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66657 E=    -119.436062213038     steps=   70 RMS= 0.73802E-02 Markov E=    -121.434089078367     t=     4018.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66658 E=    -118.803079099202     steps=  149 RMS= 0.71527E-02 Markov E=    -121.434089078367     t=     4018.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66659 E=    -121.429003016942     steps=  114 RMS= 0.58605E-02 Markov E=    -121.434089078367     t=     4018.8
guidesymopt> initial guidesym value for identity orientation=    -19.89392692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15040449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11922747     iterations=     6 aa     -1.28865       -0.841829        0.793218E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08370113     iterations=     7 aa      1.84214         1.94294        0.465157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17783937     iterations=    12 aa     0.998411        -2.06733        0.344344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03565323     iterations=    16 aa     -1.66323        -2.71315        0.479572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48834099     iterations=    12 aa      2.41898         1.42598         1.82194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70147728     iterations=    23 aa      1.80663        -1.35447        0.277751    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64086677     iterations=    15 aa     -1.45185         1.42257       -0.153268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24494271     iterations=    12 aa     -1.24253         1.24417         1.12046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05516170     iterations=     8 aa    -0.141691       -0.120776       -0.905378    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.15040449     iterations=    17 aa      1.88290         1.13336       -0.391943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64605981     iterations=    10 aa     0.356125        0.951631        0.915171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85386700     iterations=    10 aa    -0.537120         2.10687       -0.335919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03565323     iterations=     8 aa     -2.86255       -0.774117        0.403921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03565323     iterations=    10 aa     -2.02222         1.98396        0.115280E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15040449     iterations=    14 aa     -1.16540        0.364896        -2.14922    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15040449     iterations=    16 aa    -0.444041E-01     2.28424        0.779686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70147728     iterations=    16 aa    -0.334885        -2.36826       -0.835042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64605981     iterations=    20 aa     0.820045        0.536413       -0.246605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83706734     iterations=    14 aa     -1.04453        0.223787        -1.64220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48834099     iterations=    11 aa     0.868710         1.06564        -1.78392    
guidesymopt> BEST orientation guidesym value     -21.15040449     for aa     -1.165399166        0.3648960469        -2.149216433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4290030     RMS=    0.5860472372E-02
guidesymcheck> mean and sd:         0.4593890683        0.4784287977 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.0202465718        2.0202465718       -3.8158766414
      26        2.4930263500        2.4930263500       -3.1255539854
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66660 E=     -120.7571472625 steps=  104 RMS= 0.62470E-02                               t=     4018.9
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66661 E=     -120.2405408207 steps=   79 RMS= 0.48296E-02                               t=     4018.9
guidesymcheck> mean and sd:         0.4417701152        0.5332436038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.7424383448        5.7626849166       -2.4481027157
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66662 E=    -119.093717620780     steps=   82 RMS= 0.76042E-02 Markov E=    -121.429003016942     t=     4019.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66663 E=    -120.884771764124     steps=   70 RMS= 0.57317E-02 Markov E=    -121.429003016942     t=     4019.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66664 E=    -120.667118887879     steps=   63 RMS= 0.70224E-02 Markov E=    -121.429003016942     t=     4019.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66665 E=    -119.086101443483     steps=   99 RMS= 0.48901E-02 Markov E=    -121.429003016942     t=     4019.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66666 E=    -121.432211663407     steps=   57 RMS= 0.76397E-02 Markov E=    -121.429003016942     t=     4019.1
guidesymopt> initial guidesym value for identity orientation=    -19.90592402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17642319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03632092     iterations=    11 aa     0.398646       -0.444482        -2.59715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93346985     iterations=    10 aa      1.79754        0.397495         1.25579    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.17642319     iterations=    11 aa      2.11444        0.752161       -0.602764    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17642319     iterations=    12 aa      2.40148       -0.671939        -1.19240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68596677     iterations=    12 aa     -2.10809       -0.956045         1.26926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51859592     iterations=     9 aa      2.05250       -0.520852        0.670756    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09374090     iterations=     7 aa     0.266800        -1.86967         1.76546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68898716     iterations=    10 aa     -1.36543        -2.20267        -1.17219    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69709496     iterations=    12 aa     0.730569        0.665253        0.600019E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03996312     iterations=     7 aa     0.817152        -1.41207        -1.52935    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09374090     iterations=    18 aa      1.48582        -1.29296        -1.84713    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17642319     iterations=    11 aa    -0.864740E-01    -1.01715         1.11001    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69709496     iterations=     8 aa      1.09655       -0.600678        -2.16999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60178847     iterations=    13 aa     0.306998        0.868981        -1.57319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03632092     iterations=    15 aa     -2.71283        0.607297       -0.402792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68596677     iterations=    15 aa    -0.322796        -1.33213        -2.01638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60178847     iterations=    15 aa     0.296787        0.869644        -1.55335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69709496     iterations=    16 aa      1.10746       -0.289033        -1.74271    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17642319     iterations=    15 aa     -1.16041        0.519514        -2.34401    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03635842     iterations=     8 aa     0.276176         2.87555       -0.350010    
guidesymopt> BEST orientation guidesym value     -21.17642319     for aa      2.114435407        0.7521608676       -0.6027641497     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4322117     RMS=    0.7639664664E-02
guidesymcheck> mean and sd:         0.4464790375        0.5312891625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.6914503650        3.6914503650       -3.8138160431
guidesymcheck> mean and sd:         0.4522000717        0.4650902704 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.1897367732        5.8811871382       -3.8138160431
      26        2.3175640092        3.1241691753       -3.1344160627
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66667 E=     -120.7564204912 steps=  106 RMS= 0.73115E-02                               t=     4019.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66668 E=     -120.2404224014 steps=   85 RMS= 0.61035E-02                               t=     4019.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66669 E=    -120.198764606544     steps=  121 RMS= 0.74343E-02 Markov E=    -121.432211663407     t=     4019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66670 E=    -118.732989912230     steps=   88 RMS= 0.75551E-02 Markov E=    -121.432211663407     t=     4019.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66671 E=    -121.426254816560     steps=   50 RMS= 0.58741E-02 Markov E=    -121.432211663407     t=     4019.4
guidesymopt> initial guidesym value for identity orientation=    -19.92443464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19473340    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19473340     iterations=    12 aa      2.39896       -0.348663        -1.07978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19473340     iterations=    14 aa     0.821579         2.04193        0.351379    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19473340     iterations=    12 aa      1.97796         1.00155       -0.460176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51426355     iterations=    10 aa      2.46706         1.10581         1.78211    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19473340     iterations=     8 aa     -1.15669        0.472080        -2.28173    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19473340     iterations=    12 aa     -1.14259        0.765424        -2.61999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18154577     iterations=    13 aa      2.45369       -0.765662         1.07912    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19473340     iterations=    22 aa      1.90182         1.11835       -0.390625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71077567     iterations=    13 aa      1.83426        -1.31800        0.296957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23549641     iterations=    10 aa      2.51388        0.676919        -1.71567    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19473340     iterations=    18 aa     0.611925        -1.06020         2.19904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70442420     iterations=    22 aa     0.121495        -1.22198        -1.45229    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51426355     iterations=    10 aa      2.46832        0.657412         1.68566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71077567     iterations=    23 aa     -1.09562       -0.492806         2.41069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85491830     iterations=    11 aa    -0.138443        -1.05464        -1.22643    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61265133     iterations=    19 aa    -0.839701        0.299216         1.37950    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85491830     iterations=    16 aa     0.553717       -0.821974        0.932544E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10940425     iterations=     6 aa     0.353413        -1.76204         1.99017    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19473340     iterations=    12 aa     0.250170        -1.07358         1.68251    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19473340     iterations=    11 aa     0.588229         2.14084        0.478097    
guidesymopt> BEST orientation guidesym value     -21.19473340     for aa     0.8215791371         2.041933137        0.3513793780     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.4262548     RMS=    0.5874098130E-02
guidesymcheck> mean and sd:         0.4484752867        0.5321296111 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.7439881503        3.7439881503       -3.8196106085
guidesymcheck> mean and sd:         0.4523027731        0.4624771137 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        2.2857433973        6.0297315476       -3.8196106085
      26        2.2921375524        3.0621431085       -3.1238589233
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66672 E=     -120.7579375088 steps=   92 RMS= 0.42846E-02                               t=     4019.5
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66673 E=     -120.2408476728 steps=   69 RMS= 0.51672E-02                               t=     4019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66674 E=    -120.425168607770     steps=   73 RMS= 0.74770E-02 Markov E=    -121.426254816560     t=     4019.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66675 E=    -121.427163196585     steps=   80 RMS= 0.60047E-02 Markov E=    -121.426254816560     t=     4019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66676 E=    -119.980540216784     steps=   93 RMS= 0.73063E-02 Markov E=    -121.427163196585     t=     4019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66677 E=    -121.423831079002     steps=   48 RMS= 0.61135E-02 Markov E=    -121.427163196585     t=     4019.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66678 E=    -118.969831181825     steps=   79 RMS= 0.68261E-02 Markov E=    -121.423831079002     t=     4019.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66679 E=    -120.370255877770     steps=   74 RMS= 0.59225E-02 Markov E=    -121.423831079002     t=     4019.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66680 E=    -119.342317966460     steps=   73 RMS= 0.55829E-02 Markov E=    -121.423831079002     t=     4019.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66681 E=    -120.199067011420     steps=  119 RMS= 0.75347E-02 Markov E=    -121.423831079002     t=     4019.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66682 E=    -120.897132505259     steps=   97 RMS= 0.78998E-02 Markov E=    -121.423831079002     t=     4020.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66683 E=    -120.162054727180     steps=   74 RMS= 0.55955E-02 Markov E=    -121.423831079002     t=     4020.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66684 E=    -120.762628113853     steps=  130 RMS= 0.71501E-02 Markov E=    -121.423831079002     t=     4020.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66685 E=    -119.459244487775     steps=   95 RMS= 0.75266E-02 Markov E=    -121.423831079002     t=     4020.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66686 E=    -121.433252976556     steps=   54 RMS= 0.71696E-02 Markov E=    -121.423831079002     t=     4020.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.89200732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18401497    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72887808     iterations=    20 aa      1.13706        0.970684         2.36263    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18401497     iterations=    11 aa    -0.211948         2.31383        0.858579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72887808     iterations=     8 aa      1.21269        0.166142         1.41221    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18401497     iterations=    12 aa    -0.930893       -0.364963       -0.920812    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18401497     iterations=    14 aa     0.632595E-01    -1.05057         1.38542    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18401497     iterations=    23 aa     -1.13752        0.251336        -1.98297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51927268     iterations=    14 aa      1.21906        -1.66303       -0.182779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97275330     iterations=    17 aa     -1.50798       -0.902627       -0.882240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23069410     iterations=     6 aa     0.113674E-01    -1.18630       -0.408514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06987376     iterations=    12 aa    -0.837931         1.89681         2.08565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56474865     iterations=    14 aa      2.44820        0.508023         1.65770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90035936     iterations=    13 aa     0.640946         2.20247       -0.952960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91331509     iterations=    11 aa     -1.67380        -2.49857        0.250690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72887808     iterations=    10 aa     0.639771         2.28933        -1.36359    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72887808     iterations=    18 aa      1.02442       -0.452110        0.437958    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18401497     iterations=    13 aa     0.858857         2.02547        0.333793    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18401497     iterations=    13 aa     0.208405        -1.07009         1.62300    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97424702     iterations=    10 aa    -0.118326       -0.133935       -0.650519    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67428521     iterations=    17 aa     -1.04486       -0.936006E-01     1.83037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76572670     iterations=    12 aa     -2.26496        0.817247        -1.12363    
guidesymopt> BEST orientation guidesym value     -21.18401497     for aa     -1.137516361        0.2513358609        -1.982972138     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4332530     RMS=    0.7169606929E-02
guidesymcheck> mean and sd:         0.4510091038        0.4597158342 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        2.2075162745        2.2075162745       -3.1362547041
      37        2.3278301000        2.3278301000       -3.8128613251
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66687 E=     -120.2391980056 steps=   70 RMS= 0.77712E-02                               t=     4020.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66688 E=     -120.0990188032 steps=   87 RMS= 0.69034E-02                               t=     4020.3
guidesymcheck> mean and sd:         0.4510417166        0.5323742899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.6909209639        6.0187510639       -2.9528706570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66689 E=    -120.401552362993     steps=  124 RMS= 0.70267E-02 Markov E=    -121.433252976556     t=     4020.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66690 E=    -120.347534442791     steps=   70 RMS= 0.75711E-02 Markov E=    -121.433252976556     t=     4020.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66691 E=    -121.432662235109     steps=   79 RMS= 0.75847E-02 Markov E=    -121.433252976556     t=     4020.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66692 E=    -120.649915909250     steps=   65 RMS= 0.71925E-02 Markov E=    -121.432662235109     t=     4020.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66693 E=    -121.425445971143     steps=   94 RMS= 0.75584E-02 Markov E=    -121.432662235109     t=     4020.6
guidesymopt> initial guidesym value for identity orientation=    -19.91828090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19817821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19817821     iterations=    11 aa     0.749036        -1.03799         2.37376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38247148     iterations=     9 aa     -1.01915        0.982325         2.41002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88261190     iterations=    21 aa     0.462116         2.23146       -0.839695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75241029     iterations=     8 aa      1.08524       -0.972485E-01    -1.43614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71233478     iterations=    14 aa      2.46001        0.276159         1.01224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71233478     iterations=    12 aa    -0.800981        0.454347        0.710415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11664183     iterations=    21 aa     -1.38823        0.996069        -1.79325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11664183     iterations=     5 aa      1.79578       -0.182974       -0.883120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71537436     iterations=    13 aa      1.11370         1.01709         2.40687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71537436     iterations=    16 aa     -2.15889       -0.206909        0.910951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88261190     iterations=     9 aa      1.38539         2.03368        -1.21207    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60991268     iterations=    15 aa    -0.638569E-01    -2.38382       -0.516196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53633366     iterations=    18 aa     -1.00691        -1.87829        -1.04200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30456907     iterations=     7 aa     0.975609        -1.26587        0.945669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71537436     iterations=    17 aa     0.645381         2.29721        -1.36706    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71537436     iterations=     9 aa     -1.41751         1.46892       -0.187792    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19817821     iterations=    14 aa      2.19926        0.558709       -0.696045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11664183     iterations=     7 aa      1.73440        0.241302       -0.538041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88261190     iterations=    27 aa     -1.65932         1.40291        0.375592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28186625     iterations=    10 aa     -1.18748        0.835847        -1.64203    
guidesymopt> BEST orientation guidesym value     -21.19817821     for aa     0.7490358543        -1.037986595         2.373760462     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4254460     RMS=    0.7558377596E-02
guidesymcheck> mean and sd:         0.4523550573        0.4620936478 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        2.2891144005        2.2891144005       -3.1207206359
      37        2.2984433139        2.2984433139       -3.8194180563
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66694 E=     -120.2393557371 steps=   69 RMS= 0.76688E-02                               t=     4020.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66695 E=     -120.7577085513 steps=   82 RMS= 0.60219E-02                               t=     4020.7
guidesymcheck> mean and sd:         0.4483806577        0.5332368490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.7623715256        6.0608148396       -3.2361034188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66696 E=    -120.329074377012     steps=   89 RMS= 0.61479E-02 Markov E=    -121.425445971143     t=     4020.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66697 E=    -119.131099719551     steps=  107 RMS= 0.73157E-02 Markov E=    -121.425445971143     t=     4020.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66698 E=    -119.668153101485     steps=  133 RMS= 0.70077E-02 Markov E=    -121.425445971143     t=     4020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66699 E=    -120.009457643410     steps=  102 RMS= 0.70533E-02 Markov E=    -121.425445971143     t=     4020.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66700 E=    -120.897000440417     steps=  117 RMS= 0.65412E-02 Markov E=    -121.425445971143     t=     4021.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66701 E=    -119.397328995438     steps=   93 RMS= 0.71167E-02 Markov E=    -121.425445971143     t=     4021.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66702 E=    -121.432513598776     steps=  107 RMS= 0.66159E-02 Markov E=    -121.425445971143     t=     4021.1
guidesymopt> initial guidesym value for identity orientation=    -19.91782996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18410151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18410151     iterations=    11 aa      1.73319         1.34092       -0.246615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18410151     iterations=    12 aa      2.40465       -0.520452        -1.13651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74982300     iterations=     9 aa     0.309738E-01     1.11113         1.53511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74982300     iterations=     8 aa     0.549315        0.843220        0.541134    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25489023     iterations=    11 aa      1.42112       -0.956948         1.43200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51596724     iterations=     7 aa      2.10568       -0.607505         1.18841    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74982300     iterations=    13 aa     0.617457        0.785851        0.379130    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74982300     iterations=    19 aa     0.679820        0.726582        0.221296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16156369     iterations=    23 aa    -0.249790        0.825690        0.301959    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86732613     iterations=    16 aa    -0.170499E-02    -1.05284        -1.00464    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.18410151     iterations=    24 aa      2.09077        0.803046       -0.569252    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52312846     iterations=    13 aa     -1.96645        -1.85335        -1.64102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74982300     iterations=    14 aa    -0.726773        -2.09276        0.615529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74982300     iterations=     8 aa      1.11103       -0.429966        -1.92641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68584605     iterations=    24 aa     0.691829        0.957676        -2.36310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05621518     iterations=    13 aa     0.545804        -1.66180        -1.82240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70600711     iterations=    15 aa      1.22211        0.291948         1.57582    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18410151     iterations=    12 aa    -0.899326       -0.416123       -0.814551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70600711     iterations=    23 aa     0.938575       -0.596301        0.163070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51596724     iterations=    10 aa     -1.53688       -0.133524         2.25461    
guidesymopt> BEST orientation guidesym value     -21.18410151     for aa    -0.8993263727       -0.4161231978       -0.8145505836     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4325136     RMS=    0.6615850023E-02
guidesymcheck> mean and sd:         0.4521374343        0.4600125117 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        2.2343969996        2.2343969996       -3.1355047179
      37        2.3037395966        2.3037395966       -3.8113972331
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66703 E=     -120.2401846419 steps=   72 RMS= 0.60896E-02                               t=     4021.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66704 E=     -120.7572057650 steps=   83 RMS= 0.67477E-02                               t=     4021.2
guidesymcheck> mean and sd:         0.4525537322        0.5337615695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.7003331022        6.0040726988       -3.2331454242
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66705 E=    -120.424394425686     steps=  109 RMS= 0.65131E-02 Markov E=    -121.432513598776     t=     4021.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66706 E=    -121.431460721294     steps=   76 RMS= 0.67878E-02 Markov E=    -121.432513598776     t=     4021.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66707 E=    -121.411810860856     steps=   51 RMS= 0.66716E-02 Markov E=    -121.431460721294     t=     4021.4
guidesymopt> initial guidesym value for identity orientation=    -19.82277067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06220281    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06220281     iterations=    15 aa      1.39141         1.68396        0.214420E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91960625     iterations=     9 aa     0.719873       -0.714399        0.475672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58918767     iterations=    11 aa     -2.23368        0.392161E-01   -0.703133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59112967     iterations=    21 aa     -1.98917        0.591758        0.441608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04975806     iterations=    13 aa    -0.256629        -3.38763        0.363439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99825771     iterations=     8 aa     -1.10432        -1.68165         1.54511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87173233     iterations=     9 aa     -1.16541       -0.778120         1.77298    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06220281     iterations=    13 aa     0.619966E-01    -1.04942         1.40822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57074451     iterations=    14 aa     0.973972        0.640725        -2.67869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64745946     iterations=    14 aa      2.20162       -0.739128        0.613689    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06220281     iterations=    21 aa     0.466682        -1.07499         2.03208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07987158     iterations=    17 aa     -1.27081       -0.292756        0.176382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18811910     iterations=    14 aa     0.589389       -0.282517         1.33808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16471534     iterations=     7 aa      1.56282         1.10600       -0.778411    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06220281     iterations=     8 aa     -1.37637         2.17301         1.27630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91960625     iterations=    19 aa      1.13996       -0.137709         1.66719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64745946     iterations=    16 aa    -0.117644        0.929998        -1.00088    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64745946     iterations=    26 aa      1.45614        -1.71094        0.442336E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91960625     iterations=    14 aa      1.39455         2.01069        -1.21721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58918767     iterations=    11 aa     -1.04774        -1.93154        0.544544    
guidesymopt> BEST orientation guidesym value     -21.06220281     for aa     -1.376365915         2.173007921         1.276301062     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4118109     RMS=    0.6671619755E-02
guidesymcheck> mean and sd:         0.4686783186        0.5264830895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.4160785295        3.4160785295       -3.8021042955
guidesymcheck> mean and sd:         0.4813900458        0.4699264611 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        2.2056307659        2.8223697751       -3.0437446848
      37        2.2271880331        5.6432665626       -3.8021042955
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66708 E=     -120.1144847508 steps=   83 RMS= 0.74076E-02                               t=     4021.5
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66709 E=     -120.4790926158 steps=   61 RMS= 0.69757E-02                               t=     4021.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66710 E=    -119.306433705882     steps=  106 RMS= 0.61766E-02 Markov E=    -121.411810860856     t=     4021.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66711 E=    -119.481057468858     steps=   74 RMS= 0.55162E-02 Markov E=    -121.411810860856     t=     4021.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66712 E=    -120.974873936232     steps=   89 RMS= 0.62974E-02 Markov E=    -121.411810860856     t=     4021.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66713 E=    -120.486912290551     steps=   62 RMS= 0.76761E-02 Markov E=    -121.411810860856     t=     4021.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66714 E=    -121.411722808304     steps=   53 RMS= 0.56889E-02 Markov E=    -121.411810860856     t=     4021.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66715 E=    -121.233876633312     steps=   57 RMS= 0.78298E-02 Markov E=    -121.411722808304     t=     4021.7
guidesymopt> initial guidesym value for identity orientation=    -19.87277860    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61506362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92031290     iterations=     7 aa    -0.604866        -1.53603        0.124148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13567609     iterations=    11 aa     -2.68576        0.868858       -0.508677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13567609     iterations=     9 aa     -2.61120         1.14876       -0.551839    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19031579     iterations=    14 aa    -0.521779       -0.816877        0.198004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72660346     iterations=     8 aa     -2.52537       -0.942221         1.36142    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02940546     iterations=    11 aa    -0.792573         2.21633         2.10235    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.19031579     iterations=     9 aa     -1.41381         2.12906         1.27938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43616495     iterations=    11 aa    -0.137938        0.673964       -0.557202    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19031579     iterations=    13 aa    -0.583573       -0.771906        0.527073E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17812715     iterations=     9 aa      1.48527         2.05430        0.767346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49911416     iterations=    20 aa      1.03438        0.483411E-01     1.67891    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50318976     iterations=    11 aa     0.884609        0.377377       -0.832828    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19031579     iterations=    15 aa     0.846410         2.02166        0.317649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72660346     iterations=     8 aa      1.94663         1.75414        -1.29672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61506362     iterations=    12 aa    -0.830746        0.439590        0.639342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61506362     iterations=    26 aa     0.724566E-01    -2.33195       -0.754190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17812715     iterations=    14 aa      1.42434         2.11187        0.792510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61506362     iterations=    11 aa      2.33217       -0.221501        0.782334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20691467     iterations=     9 aa     0.475957E-01    -2.03128       -0.336310    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19031579     iterations=    10 aa     -1.76650         1.97890         1.37458    
guidesymopt> BEST orientation guidesym value     -21.19031579     for aa     -1.413807404         2.129056814         1.279376990     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2338766     RMS=    0.7829769406E-02
guidesymcheck> mean and sd:         0.4316680247        0.5122737293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.4603309654        3.4603309654       -3.8510955310
guidesymcheck> mean and sd:         0.4093170583        0.3806008012 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.9620649217        5.4223958870       -3.8510955310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66716 E=    -120.896391287113     steps=   83 RMS= 0.68611E-02 Markov E=    -121.233876633312     t=     4021.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66717 E=    -121.234803788342     steps=   49 RMS= 0.59629E-02 Markov E=    -121.233876633312     t=     4021.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66718 E=    -120.340688142361     steps=   88 RMS= 0.76694E-02 Markov E=    -121.234803788342     t=     4021.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66719 E=    -120.275061171566     steps=   76 RMS= 0.60334E-02 Markov E=    -121.234803788342     t=     4022.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66720 E=    -121.347772069396     steps=   83 RMS= 0.71664E-02 Markov E=    -121.234803788342     t=     4022.0
guidesymopt> initial guidesym value for identity orientation=    -19.84240904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21474786    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29280458     iterations=    11 aa    -0.675590       -0.676173       -0.202549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58654842     iterations=    16 aa     0.735766        -2.32980         1.10584    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29280458     iterations=    19 aa      1.46134       -0.739983         3.10200    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23061811     iterations=    15 aa      1.98639         1.49135         1.04905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58654842     iterations=    18 aa      1.12698       -0.475016        -2.20768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65522095     iterations=    12 aa     -1.04822         2.05129       -0.583896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07271327     iterations=    14 aa      2.25037        -2.25192        0.749398    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58654842     iterations=    13 aa      1.12624       -0.406981        -2.11766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58654842     iterations=    25 aa     -1.82808        -1.21394       -0.266920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11929791     iterations=    14 aa      1.79973        0.595894       -0.889340E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97915171     iterations=     8 aa     -1.49554         1.14008       -0.706937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96976133     iterations=    11 aa    -0.787359        -1.92647         1.75292    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.29280458     iterations=    32 aa      1.05052         1.92674        0.198647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98580327     iterations=    10 aa      1.40713       -0.933287       -0.951227    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38098318     iterations=    10 aa     0.156075        -2.50962        0.656091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73366266     iterations=    15 aa      2.07016         1.85541        -1.40737    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60134740     iterations=    10 aa    -0.999980        -1.19028         2.63339    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29280458     iterations=    16 aa     0.678854        -1.03149         2.27278    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58654842     iterations=    15 aa      1.11931       -0.289527        -1.95427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10434906     iterations=    14 aa    -0.221264       -0.182997E-01     2.96135    
guidesymopt> BEST orientation guidesym value     -21.29280458     for aa      1.461336308       -0.7399827550         3.102002138     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3477721     RMS=    0.7166394174E-02
guidesymcheck> mean and sd:         0.3789098388        0.3451831221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8759816950        1.8759816950       -3.7721320822
guidesymcheck> mean and sd:         0.4127408572        0.5354115896 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.8998364882        5.7758181832       -3.7721320822
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66721 E=    -120.524579148362     steps=   83 RMS= 0.78637E-02 Markov E=    -121.347772069396     t=     4022.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66722 E=    -120.109538979297     steps=  142 RMS= 0.54628E-02 Markov E=    -121.347772069396     t=     4022.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66723 E=    -121.426127960773     steps=  127 RMS= 0.71110E-02 Markov E=    -121.347772069396     t=     4022.2
guidesymopt> initial guidesym value for identity orientation=    -19.91791103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56660506    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64258850     iterations=    24 aa      2.17521       -0.122301E-01    0.762943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08627654     iterations=     8 aa    -0.271674        -1.54973       -0.874320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54032393     iterations=     9 aa     -2.36752        0.291977       -0.978692    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76975810     iterations=    21 aa     -1.07003       -0.857966        -2.53472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33024569     iterations=    16 aa    -0.273292         1.02259        -2.60422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54032393     iterations=    14 aa      1.09153       -0.692094        -2.45112    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28319305     iterations=    29 aa      2.29063        0.308714       -0.839737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64258850     iterations=    10 aa      1.02879        -1.85367       -0.505812    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.28319305     iterations=    16 aa    -0.388073       -0.895518        0.482430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65636991     iterations=    13 aa      1.13155       -0.188334        0.829953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11476209     iterations=    18 aa      1.31025        0.450272        0.687774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04031690     iterations=     8 aa    -0.212788        -1.70147        0.475331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54032393     iterations=    20 aa      1.07808       -0.110567        -1.64452    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.28319305     iterations=    12 aa      1.17902         1.83156        0.112903    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11476209     iterations=    11 aa     0.260117        -1.75415        -2.15467    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11476209     iterations=    13 aa     0.862672        -1.24952        -1.46856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64258850     iterations=    14 aa      1.78099        -1.07832        0.123640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35339843     iterations=    10 aa     -1.37625        -1.74872        -1.12245    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28319305     iterations=    12 aa      2.24737        0.442189       -0.778478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11476209     iterations=    13 aa     0.868909         1.35051         1.76345    
guidesymopt> BEST orientation guidesym value     -21.28319305     for aa    -0.3880727917       -0.8955180067        0.4824299040     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4261280     RMS=    0.7111003498E-02
guidesymcheck> mean and sd:         0.4051862224        0.3771504903 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.9635127938        1.9635127938       -3.8190199491
guidesymcheck> mean and sd:         0.4212616387        0.5360135830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.9047706875        5.8682834813       -3.8190199491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66724 E=    -121.023489291453     steps=   67 RMS= 0.69355E-02 Markov E=    -121.426127960773     t=     4022.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66725 E=    -120.737883725349     steps=   61 RMS= 0.74115E-02 Markov E=    -121.426127960773     t=     4022.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66726 E=    -120.887796358379     steps=   69 RMS= 0.79089E-02 Markov E=    -121.426127960773     t=     4022.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66727 E=    -119.988627591507     steps=   89 RMS= 0.60629E-02 Markov E=    -121.426127960773     t=     4022.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66728 E=    -121.221393492634     steps=  136 RMS= 0.60803E-02 Markov E=    -121.426127960773     t=     4022.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66729 E=    -119.978290971726     steps=   77 RMS= 0.61678E-02 Markov E=    -121.426127960773     t=     4022.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66730 E=    -120.628969661902     steps=   73 RMS= 0.71746E-02 Markov E=    -121.426127960773     t=     4022.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66731 E=    -119.949517159550     steps=   59 RMS= 0.69054E-02 Markov E=    -121.426127960773     t=     4022.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66732 E=    -121.424429980877     steps=   62 RMS= 0.69690E-02 Markov E=    -121.426127960773     t=     4022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66733 E=    -120.352841811686     steps=   89 RMS= 0.76210E-02 Markov E=    -121.424429980877     t=     4022.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66734 E=    -121.101898137301     steps=   77 RMS= 0.54065E-02 Markov E=    -121.424429980877     t=     4022.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66735 E=    -121.434803281072     steps=   83 RMS= 0.58033E-02 Markov E=    -121.424429980877     t=     4022.8
guidesymopt> initial guidesym value for identity orientation=    -19.92766521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60571102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20934751     iterations=     9 aa    -0.238562        -2.05218       -0.467466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58734815     iterations=    12 aa     0.821032       -0.760877       -0.188328    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23650760     iterations=    15 aa    -0.100715        -1.01308         1.04066    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60571102     iterations=    15 aa    -0.719785        0.808618       -0.278043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64421920     iterations=    13 aa     -2.16377       -0.686007       -0.536391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78676371     iterations=    12 aa    -0.640292       -0.946800        -1.99680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36810913     iterations=    10 aa     0.427636        0.638387        -2.10911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20934751     iterations=    15 aa     -1.14922        0.506047         1.58658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33614892     iterations=     9 aa     0.160262        -1.31938         2.75416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64421920     iterations=    20 aa     -1.52055        -1.61097        0.159234E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23650760     iterations=    13 aa      2.40810       -0.729519        -1.23202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10319268     iterations=    11 aa      1.76798        -1.55109        0.934056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58734815     iterations=     8 aa     -1.37204         1.49910       -0.236975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00014352     iterations=     9 aa      1.12506         1.01507       -0.622489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10137594     iterations=    12 aa     0.168471       -0.165854         2.50698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64421920     iterations=    10 aa     0.432925        0.833094        0.540563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11980839     iterations=    14 aa     0.547396E-01    0.124661        -1.24869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71434811     iterations=    14 aa     -2.31615        -1.41597         1.28908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58734815     iterations=    17 aa      1.20683        0.634633         1.96884    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53279654     iterations=    15 aa     0.647170E-02     1.00182        -1.29787    
guidesymopt> BEST orientation guidesym value     -21.23650760     for aa      2.408104881       -0.7295186934        -1.232021344     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4348033     RMS=    0.5803338409E-02
guidesymcheck> mean and sd:         0.4258248712        0.5295187676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.7533178359        3.7533178359       -3.8103117638
guidesymcheck> mean and sd:         0.4126388575        0.3889861597 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8160367725        5.5693546084       -3.8103117638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66736 E=    -121.433786833314     steps=  136 RMS= 0.61130E-02 Markov E=    -121.434803281072     t=     4022.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66737 E=    -121.433788141404     steps=   49 RMS= 0.69612E-02 Markov E=    -121.433786833314     t=     4023.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66738 E=    -119.000523684455     steps=   90 RMS= 0.56957E-02 Markov E=    -121.433788141404     t=     4023.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66739 E=    -119.782854970800     steps=   90 RMS= 0.79713E-02 Markov E=    -121.433788141404     t=     4023.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66740 E=    -121.434812035695     steps=   92 RMS= 0.38572E-02 Markov E=    -121.433788141404     t=     4023.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66741 E=    -121.337261172288     steps=   80 RMS= 0.74075E-02 Markov E=    -121.434812035695     t=     4023.2
guidesymopt> initial guidesym value for identity orientation=    -19.84684637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10311624    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53718458     iterations=    11 aa     -1.54567        -1.57898       -0.229470E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.21590217     iterations=    14 aa      1.95942         1.05373       -0.442661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43297719     iterations=    13 aa    -0.707892        -2.35833       -0.973248    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98295700     iterations=    10 aa      1.59917       -0.294358       -0.339679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15607287     iterations=     7 aa      1.36571         1.41543        0.926186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99218749     iterations=     7 aa    -0.253999        0.302020       -0.856306E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09602225     iterations=     9 aa     -1.43194         2.72383       -0.714814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53718458     iterations=    14 aa      1.03593        0.323654E-02    -1.49673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15607287     iterations=     8 aa     -1.04969       -0.838186        0.941896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10311624     iterations=    13 aa      1.92520        -1.38046       -0.835573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95591024     iterations=    14 aa     0.273534        0.643373E-01     1.51111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08129914     iterations=     9 aa      1.26454        -2.73248        0.601361E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21590217     iterations=    16 aa      1.82897        -2.37516        -1.50408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62099678     iterations=    18 aa      2.02525         1.87105        -1.40312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43297719     iterations=    10 aa    -0.369625        0.824129       -0.477896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16594613     iterations=    12 aa     0.372117        -2.44746        -1.01739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12756673     iterations=     8 aa     -2.53598       -0.146189         1.60347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56488078     iterations=    19 aa     -2.26134        0.271437        0.452220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53718458     iterations=    15 aa    -0.438943         1.06646         2.08757    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.21590217     iterations=    15 aa      1.68553         1.41026       -0.217151    
guidesymopt> BEST orientation guidesym value     -21.21590217     for aa      1.959419760         1.053734056       -0.4426611410     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3372612     RMS=    0.7407488154E-02
guidesymcheck> mean and sd:         0.4281758248        0.5224469066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.4780837687        3.4780837687       -3.7605070556
guidesymcheck> mean and sd:         0.4079334324        0.4203804259 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.9742417463        5.4523255150       -3.7605070556
      26        2.2672615570        3.3790956336       -3.3263068648
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66742 E=     -120.5347477099 steps=   97 RMS= 0.62277E-02                               t=     4023.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66743 E=     -120.2833662570 steps=   56 RMS= 0.51455E-02                               t=     4023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66744 E=    -120.432304122912     steps=   74 RMS= 0.59197E-02 Markov E=    -121.337261172288     t=     4023.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66745 E=    -121.324867235858     steps=   97 RMS= 0.67135E-02 Markov E=    -121.337261172288     t=     4023.4
guidesymopt> initial guidesym value for identity orientation=    -19.69727516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59464303    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14071932     iterations=    10 aa     -1.06926       -0.815087        0.906099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35969501     iterations=    10 aa    -0.131453        0.968868        -1.04722    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03239055     iterations=     7 aa     -1.27596         1.96080         2.22517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10777740     iterations=    20 aa     -1.06270       -0.981947       -0.940368    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46808246     iterations=    20 aa      1.87861         1.72514         1.48775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46874026     iterations=    18 aa    -0.248181E-01     2.27837       -0.669525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51175287     iterations=    16 aa     0.960195        -2.28733         1.18546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90024622     iterations=    17 aa      1.48550         2.55495       -0.375908E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62220123     iterations=     6 aa      2.02362        0.255875        0.296305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46874026     iterations=    14 aa     0.994364E-01     2.29236       -0.725534    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89588063     iterations=    11 aa     -2.83858        0.440411        0.174067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51528397     iterations=     6 aa      1.10187        0.952214         2.33333    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10851038     iterations=    17 aa     0.352786        -1.05928         1.84566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01894210     iterations=     7 aa    -0.645907        -1.82273       -0.763250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08889146     iterations=     9 aa    -0.915397        0.680126E-01   -0.489867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03239055     iterations=    14 aa     0.378329        -1.86669         1.90083    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35969501     iterations=    18 aa      1.81397         2.38599         1.46648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51175287     iterations=    15 aa      1.46125        -2.15576         1.33310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17975654     iterations=     9 aa    -0.792242       -0.342200         2.78335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46874026     iterations=    11 aa     -2.22184        0.599843        0.747873    
guidesymopt> BEST orientation guidesym value     -21.10851038     for aa     0.3527861984        -1.059277699         1.845658778     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3248672     RMS=    0.6713493528E-02
guidesymcheck> mean and sd:         0.3940076346        0.3459355527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8373439799        1.8373439799       -3.7508652313
guidesymcheck> mean and sd:         0.4206305382        0.5356562996 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        3.9595725924        5.7969165723       -3.7508652313
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66746 E=    -119.743538762379     steps=   77 RMS= 0.73638E-02 Markov E=    -121.324867235858     t=     4023.5
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66747 E=    -121.324904552980     steps=   85 RMS= 0.69312E-02 Markov E=    -121.324867235858     t=     4023.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66748 E=    -120.384911087716     steps=   94 RMS= 0.55769E-02 Markov E=    -121.324904552980     t=     4023.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66749 E=    -121.347108623800     steps=   57 RMS= 0.71221E-02 Markov E=    -121.324904552980     t=     4023.6
guidesymopt> initial guidesym value for identity orientation=    -19.86087419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29207222    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.29207222     iterations=     8 aa    -0.615572       -0.727745       -0.576749E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73898947     iterations=     8 aa    -0.420974E-01    -1.02385        -1.36729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12339228     iterations=    11 aa      1.36054         1.05804        0.539741    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36658733     iterations=    10 aa    -0.333747        -2.57601       -0.573908    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59314983     iterations=    14 aa    -0.747623E-02    -2.30405        0.813580    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29207222     iterations=    13 aa      1.08192       -0.914236         2.74280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16128931     iterations=     8 aa     0.589191       -0.818436        -2.66028    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15338597     iterations=     5 aa    -0.923838        -1.06208         1.27602    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29207222     iterations=    11 aa    -0.538274         2.31436        0.960293    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54277867     iterations=    11 aa      2.11937       -0.886250        0.503887    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29207222     iterations=    19 aa    -0.769335       -0.578836       -0.470336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15338597     iterations=    13 aa     0.314520         2.28136         1.69015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01764981     iterations=    12 aa     0.266486       -0.946524E-02    0.865237    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29207222     iterations=    13 aa      1.26054         1.78999        0.647171E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73898947     iterations=     8 aa     0.920812E-01   -0.991119        -1.12358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73898947     iterations=    16 aa    -0.786837         2.08570       -0.378384    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29207222     iterations=    11 aa     -1.04118         2.24633         1.14180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73898947     iterations=    29 aa     -1.74096       -0.574663        -3.35315    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15338597     iterations=     8 aa     -1.17378       -0.605484        0.641146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73898947     iterations=     9 aa     -1.65771         1.45827        0.164262    
guidesymopt> BEST orientation guidesym value     -21.29207222     for aa      1.260541560         1.789993133        0.6471708170E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3471086     RMS=    0.7122071761E-02
guidesymcheck> mean and sd:         0.4144516190        0.5317014539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        3.8426735633        3.8426735633       -3.7656374901
guidesymcheck> mean and sd:         0.3809807914        0.3437562264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.8686594561        5.7113330194       -3.7656374901
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66750 E=    -120.197875371173     steps=   53 RMS= 0.57140E-02 Markov E=    -121.347108623800     t=     4023.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66751 E=    -119.886923739792     steps=  142 RMS= 0.59560E-02 Markov E=    -121.347108623800     t=     4023.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66752 E=    -119.706606659189     steps=  147 RMS= 0.55765E-02 Markov E=    -121.347108623800     t=     4023.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66753 E=    -121.155213567344     steps=   87 RMS= 0.75762E-02 Markov E=    -121.347108623800     t=     4023.9
guidesymopt> initial guidesym value for identity orientation=    -19.86301339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99592672    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79304414     iterations=    18 aa    -0.638610         2.31657         1.01459    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24425293     iterations=     8 aa     -2.73413       -0.934088        -1.51316    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10587550     iterations=     7 aa      2.44965        -1.86837       -0.614060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37264550     iterations=    14 aa    -0.939966        -2.02459        0.340052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31251229     iterations=    10 aa      1.88819       -0.445941         1.68107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27119378     iterations=    12 aa     -2.72941       -0.395544       -0.259421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33233762     iterations=    13 aa    -0.695589        0.574888        0.397386    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33233762     iterations=    19 aa    -0.963725        0.162212         1.36696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03492263     iterations=    10 aa     0.123888E-01     2.56095       -0.288741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79869906     iterations=     7 aa     0.337257        -1.67997         1.04475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28839333     iterations=    13 aa     -1.14818       -0.748762         2.17364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00990597     iterations=    15 aa     -1.84523       -0.722119E-01   -0.520057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10587550     iterations=    11 aa    -0.281039       -0.277214       -0.276953    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33233762     iterations=    24 aa     -1.05166       -0.114467         1.86686    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65215571     iterations=    23 aa     -2.37860        0.712008E-01     1.10122    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25156445     iterations=    12 aa    -0.851376        0.741929        0.845740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66165797     iterations=    13 aa    -0.796538         2.05520       -0.384836    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33233762     iterations=    15 aa      1.71879        -1.45895        0.215356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27119378     iterations=    16 aa     0.290700        0.300824        0.386817    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.79304414     iterations=    21 aa    -0.316254       -0.919043        0.660572    
guidesymopt> BEST orientation guidesym value     -20.79304414     for aa    -0.6386095967         2.316566469         1.014591549     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1552136     RMS=    0.7576230070E-02
guidesymcheck> mean and sd:         0.4513479921        0.3780529494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7645649116        1.7645649116       -3.7713343794
guidesymcheck> mean and sd:         0.4564703321        0.3895816358 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.6432419134        3.4078068250       -3.7713343794
      41        1.6986570427        3.1257303413       -3.6991726837
guidesymcheck> suggest replacing atom       41 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66754 E=     -121.0099203223 steps=   51 RMS= 0.70639E-02                               t=     4024.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66755 E=     -121.1546016728 steps=   34 RMS= 0.70886E-02                               t=     4024.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66756 E=    -119.104685299565     steps=  128 RMS= 0.73902E-02 Markov E=    -121.155213567344     t=     4024.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66757 E=    -120.631117370803     steps=   85 RMS= 0.71176E-02 Markov E=    -121.155213567344     t=     4024.1
guidesymopt> initial guidesym value for identity orientation=    -19.96312785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54383244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27000701     iterations=     8 aa    -0.362608E-02     2.13153        0.249464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20445469     iterations=     7 aa    -0.228885E-01    0.537341       -0.113399    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16283294     iterations=     9 aa     -2.65447        0.751343       -0.952072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48449623     iterations=    13 aa     -1.00609        0.606000E-01     1.93980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32352227     iterations=    10 aa      3.13325        0.740352        0.216456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15146451     iterations=     9 aa     -1.77103         1.74936       -0.905993    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95848814     iterations=    12 aa      2.31003       -0.220069E-01   -0.876840    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17092697     iterations=    17 aa    -0.186900         2.72725       -0.481036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09155729     iterations=     8 aa     -1.59808         1.07515       -0.870474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44753752     iterations=    10 aa      1.08408       -0.113135        -1.75596    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95848814     iterations=    11 aa     -1.72741         2.07599         1.43077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44753752     iterations=    14 aa     0.468960        0.821669        0.364436    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95848814     iterations=    12 aa     -1.12213        0.257010        -1.83261    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58752918     iterations=     9 aa     0.922119        -2.02176       -0.373610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26861990     iterations=     8 aa     -1.54140       -0.213343        0.181957    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95848814     iterations=    11 aa    -0.298590E-01     2.31158        0.881166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54383244     iterations=    12 aa     -2.01115        0.810430        0.263549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60022517     iterations=    21 aa    -0.606194        0.870170       -0.257185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20986176     iterations=     8 aa      1.12079        -1.87987        -1.98477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36298693     iterations=    18 aa     -1.19998        -1.69361        0.747880    
guidesymopt> BEST orientation guidesym value     -20.95848814     for aa     -1.727409776         2.075987471         1.430773160     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6311174     RMS=    0.7117629916E-02
guidesymcheck> mean and sd:         0.4296383370        0.3581154352 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4362227869        0.3879962265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.9249572070        3.0817642121       -3.4639423929
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66758 E=    -119.636610824890     steps=  100 RMS= 0.72757E-02 Markov E=    -120.631117370803     t=     4024.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66759 E=    -119.134517334683     steps=  128 RMS= 0.59878E-02 Markov E=    -120.631117370803     t=     4024.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66760 E=    -120.410272703796     steps=  117 RMS= 0.73127E-02 Markov E=    -120.631117370803     t=     4024.3
guidesymopt> initial guidesym value for identity orientation=    -20.47171984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56670299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56670299     iterations=    12 aa    -0.134968        0.111637         2.30563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62716351     iterations=    12 aa     -1.63196        0.253608       -0.157992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60883113     iterations=    10 aa     0.807205E-01     1.95187        0.975329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43322986     iterations=    14 aa    -0.304884        -2.71910         1.36817    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85185796     iterations=    14 aa      1.56998        -1.58540        0.437564    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80399369     iterations=    12 aa     0.680057        -2.51456         1.80521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42719181     iterations=    10 aa    -0.180187        0.229160        -1.64156    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84941574     iterations=    10 aa     0.442599        0.747124        -2.56806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56670299     iterations=    10 aa     0.123679        0.856007E-01    -1.37769    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85185796     iterations=    12 aa      1.04907        -1.93262        0.123909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73494605     iterations=    30 aa    -0.911338         1.92881         1.13251    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64652931     iterations=    16 aa      1.79655        -1.81680         1.43594    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36659579     iterations=     9 aa     -1.60363         1.25027         1.06143    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89481202     iterations=    10 aa     -2.19241        0.334033        0.726694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84458280     iterations=     7 aa     -2.06069       -0.812780       -0.231158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96959306     iterations=    10 aa     -1.24374       -0.164284         1.58668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80399369     iterations=     9 aa     0.931098        -1.14202        -1.91933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73494605     iterations=    11 aa    -0.565137        -1.05774       -0.743776E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56670299     iterations=    14 aa    -0.541769E-01    0.138753         1.29300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80399369     iterations=     8 aa     -1.07770         2.13266        -1.61353    
guidesymopt> BEST orientation guidesym value     -20.96959306     for aa     -1.243742996       -0.1642841518         1.586683371     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4102727     RMS=    0.7312700718E-02
guidesymcheck> mean and sd:         0.4444555767        0.3392608170 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.6130629692        1.6130629692       -3.6621909696
      26        1.7701746116        1.7701746116       -3.3122525167
guidesymcheck> suggest replacing atom       26 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66761 E=     -119.5481527306 steps=   70 RMS= 0.73513E-02                               t=     4024.4
guidesymcheck> suggest replacing atom       41 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66762 E=     -118.5347982933 steps=   47 RMS= 0.68787E-02                               t=     4024.4
guidesymcheck> mean and sd:         0.4834957617        0.3852949544 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        2.2828544443        3.8959174135       -2.7367486229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66763 E=    -118.683015176492     steps=   84 RMS= 0.64842E-02 Markov E=    -120.410272703796     t=     4024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66764 E=    -120.410438793154     steps=   67 RMS= 0.78946E-02 Markov E=    -120.410272703796     t=     4024.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66765 E=    -118.920283223382     steps=   91 RMS= 0.76336E-02 Markov E=    -120.410438793154     t=     4024.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66766 E=    -119.176280509465     steps=  107 RMS= 0.59385E-02 Markov E=    -120.410438793154     t=     4024.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66767 E=    -120.409285169842     steps=   78 RMS= 0.69274E-02 Markov E=    -120.410438793154     t=     4024.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66768 E=    -119.330872957235     steps=   72 RMS= 0.66087E-02 Markov E=    -120.409285169842     t=     4024.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66769 E=    -119.562963612980     steps=  116 RMS= 0.75707E-02 Markov E=    -120.409285169842     t=     4024.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66770 E=    -120.634841146239     steps=  149 RMS= 0.77341E-02 Markov E=    -120.409285169842     t=     4024.9
guidesymopt> initial guidesym value for identity orientation=    -20.10567464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66800050    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22033576     iterations=     8 aa     -1.05466       -0.728100         1.21669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57322758     iterations=     6 aa      1.06340        -2.11663       -0.452775    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18070524     iterations=     9 aa     0.182962        0.336223       -0.718867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27553259     iterations=    15 aa     0.481749        -2.42388         2.00707    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66800050     iterations=    18 aa      1.73083        -2.50199        -1.38281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45254027     iterations=    18 aa     -2.36940       -0.147243       -0.774291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26762655     iterations=    11 aa      1.42247       -0.458571        -1.84302    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24497582     iterations=    10 aa     0.966268         1.92466        -1.93193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26245612     iterations=     6 aa     -1.52861       -0.212196       -0.273432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57322758     iterations=    11 aa      1.81301         2.20381         1.23594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29993628     iterations=    12 aa     -1.70043        -1.55615         1.52319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22336179     iterations=    17 aa      1.14485        0.422119        0.278549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57322758     iterations=     8 aa    -0.875206       -0.599804         2.32248    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74812890     iterations=    10 aa      1.17820        0.159114         1.80594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20810941     iterations=    12 aa     -1.48985        0.879962        -2.25264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29993628     iterations=     7 aa     -1.19037        -2.30127         1.81237    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57322758     iterations=     8 aa    -0.796995        0.245936        0.658423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66800050     iterations=     8 aa     0.869410         2.12055        0.355811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22336179     iterations=    10 aa      1.22400       -0.329806E-01   -0.385356    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51731789     iterations=    11 aa     -1.06421         2.66547       -0.338882    
guidesymopt> BEST orientation guidesym value     -20.74812890     for aa      1.178198136        0.1591138715         1.805938233     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6348411     RMS=    0.7734107022E-02
guidesymcheck> mean and sd:         0.4404957291        0.3099114606 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4371187825        0.3048493131 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66771 E=    -119.842338369009     steps=  101 RMS= 0.79823E-02 Markov E=    -120.634841146239     t=     4025.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66772 E=    -119.177742226300     steps=  107 RMS= 0.55770E-02 Markov E=    -120.634841146239     t=     4025.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66773 E=    -120.635305064907     steps=   55 RMS= 0.56679E-02 Markov E=    -120.634841146239     t=     4025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66774 E=    -119.399280845034     steps=   62 RMS= 0.71437E-02 Markov E=    -120.635305064907     t=     4025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66775 E=    -119.963553745007     steps=   63 RMS= 0.74194E-02 Markov E=    -120.635305064907     t=     4025.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66776 E=    -120.261161067720     steps=  106 RMS= 0.67610E-02 Markov E=    -120.635305064907     t=     4025.2
guidesymopt> initial guidesym value for identity orientation=    -20.03893971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83775357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24447788     iterations=    11 aa     -2.99401        0.787103       -0.251348    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55694181     iterations=    17 aa      2.44918       -0.509048        0.381047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22043813     iterations=     7 aa    -0.742169       -0.798661        -1.61876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29026711     iterations=     9 aa     -2.30886       -0.750691        -1.55914    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43056850     iterations=    16 aa     0.150083       -0.386225        -1.70543    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34730010     iterations=     8 aa      1.63689       -0.829281E-01   -0.547231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38525445     iterations=    11 aa      1.09511        -1.15372        0.965804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08842205     iterations=     8 aa     -1.47803        0.690782        0.243753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66862473     iterations=    10 aa     0.782622       -0.945233         2.66141    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38525445     iterations=    24 aa      2.25105        0.986015         2.52144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38525445     iterations=    10 aa     0.284148        -1.48380        0.614411E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38236365     iterations=    16 aa      1.05817         1.73813       -0.241182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22043813     iterations=     7 aa      1.05300         2.00840       -0.688129    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83775357     iterations=    10 aa    -0.149256        -1.12159        -1.53874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66862473     iterations=    14 aa      2.06581        -1.97110        -1.30773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59331542     iterations=    18 aa    -0.217645        -2.26124        -1.03593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57722039     iterations=     9 aa      1.87055        -1.37838        0.505749E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66862473     iterations=     7 aa     0.752457         2.19876        0.447074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25322613     iterations=    14 aa      2.27984        0.758983E-01    -1.62163    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00884919     iterations=     7 aa    -0.716559E-01   -0.987968         2.64631    
guidesymopt> BEST orientation guidesym value     -20.83775357     for aa    -0.1492563947        -1.121585304        -1.538735595     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2611611     RMS=    0.6761028184E-02
guidesymcheck> mean and sd:         0.4115708855        0.3060216777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3597432270        1.3597432270       -3.8060888654
guidesymcheck> mean and sd:         0.4353149567        0.3457563237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6293379570        2.4892877241       -3.7241230918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66777 E=    -120.527489279449     steps=  182 RMS= 0.78010E-02 Markov E=    -120.261161067720     t=     4025.3
guidesymopt> initial guidesym value for identity orientation=    -20.09546428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83309514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09946240     iterations=     8 aa    -0.778404       -0.790677         1.87953    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92621215     iterations=    18 aa     0.709386        -1.85775       -0.350283    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26061862     iterations=     8 aa     0.559736        -2.47280       -0.315060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08122132     iterations=    13 aa      1.61294         1.22535        -1.01519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20205146     iterations=    15 aa    -0.722649       -0.567668         1.03042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30585311     iterations=    10 aa      2.45416       -0.371140         1.95045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21109142     iterations=    14 aa      2.62445       -0.295981       -0.614320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54250821     iterations=     7 aa      2.37273        0.160696        -2.19929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52456914     iterations=    15 aa     -2.16958        0.822255        0.147263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61688501     iterations=    18 aa     -1.19235        -1.53391        0.163097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61688501     iterations=     8 aa      1.75777        -1.86408         1.75619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52456914     iterations=     8 aa    -0.345291        -1.08007        -2.53704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83309514     iterations=    13 aa     0.638170         2.28171        -1.16255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21782928     iterations=    20 aa      1.06296        -2.84680        0.145048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78688330     iterations=     8 aa      1.31491         1.85957        0.375424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26061862     iterations=     8 aa    -0.711509        0.797637E-01     1.63448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52456914     iterations=    10 aa     -2.14341        0.883958        0.118061    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78688330     iterations=    17 aa    -0.608222       -0.661644        0.418260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54250821     iterations=    10 aa    -0.854769         1.44727        0.598303    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61688501     iterations=    24 aa      1.19790        0.352205       -0.875058    
guidesymopt> BEST orientation guidesym value     -20.92621215     for aa     0.7093859267        -1.857753373       -0.3502827342     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5274893     RMS=    0.7801016808E-02
guidesymcheck> mean and sd:         0.4538639619        0.3808485471 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6393521907        1.6393521907       -3.5127221108
guidesymcheck> mean and sd:         0.4834606249        0.4065387604 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66778 E=    -119.039430888099     steps=   68 RMS= 0.73367E-02 Markov E=    -120.527489279449     t=     4025.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66779 E=    -119.690865270234     steps=  105 RMS= 0.49845E-02 Markov E=    -120.527489279449     t=     4025.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66780 E=    -120.496928205910     steps=   82 RMS= 0.59445E-02 Markov E=    -120.527489279449     t=     4025.5
guidesymopt> initial guidesym value for identity orientation=    -20.25703641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86126097    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07390674     iterations=    11 aa      2.18789         1.19040         1.64113    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49244864     iterations=    16 aa      2.08637        0.331803        -1.84486    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86126097     iterations=    15 aa     0.998424       -0.377388        0.780790    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49244864     iterations=     8 aa     -1.44941       -0.832631        -1.51183    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07390674     iterations=    12 aa      2.15362       -0.925876E-01     1.11148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53070690     iterations=    13 aa     0.900761       -0.313623        -2.13519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56305701     iterations=    10 aa    -0.868268       -0.811689         2.72405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39817061     iterations=    13 aa     0.970921       -0.475420         1.17505    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07390674     iterations=    11 aa     0.194766         1.27841        -1.38403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37522800     iterations=    10 aa    -0.834001       -0.900523        0.452854E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59661072     iterations=    13 aa    -0.748833       -0.738608        -3.29659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35547583     iterations=    13 aa     0.632658E-01    -2.56913       -0.486292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86126097     iterations=    13 aa      1.16440        0.849274         2.49769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42601456     iterations=     8 aa    -0.114091        0.156603         2.28323    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07390674     iterations=    11 aa     0.843410        -1.78716       -0.262601    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48563165     iterations=     6 aa      1.04835       -0.585540        -2.23495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94900701     iterations=    21 aa      1.68110        -2.49631        -1.39284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60488859     iterations=     8 aa      1.67129       -0.638652         1.65392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44364714     iterations=     9 aa     -1.90918        0.815569       -0.424780E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86126097     iterations=    11 aa     0.124160E-01    -1.13737        -1.38448    
guidesymopt> BEST orientation guidesym value     -21.07390674     for aa      2.187885041         1.190401862         1.641128659     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4969282     RMS=    0.5944538545E-02
guidesymcheck> mean and sd:         0.4368375370        0.3703995246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6021432455        1.6021432455       -3.5308089138
guidesymcheck> mean and sd:         0.4631307693        0.4053005087 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.6856411022        2.8492716902       -3.2715446652
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66781 E=    -120.500549898046     steps=   88 RMS= 0.59342E-02 Markov E=    -120.496928205910     t=     4025.6
guidesymopt> initial guidesym value for identity orientation=    -20.26077315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77768816    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77768816     iterations=     9 aa    -0.786032        -1.16280        -2.42265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47708136     iterations=    14 aa     0.775277         1.52935       -0.544458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59168190     iterations=     7 aa    -0.879995        0.502236E-01     1.29217    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20518590     iterations=     9 aa     0.879814        -2.15635        -1.09888    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.97631502     iterations=    17 aa    -0.694021E-01   -0.963007         1.38479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47708136     iterations=    17 aa      1.09724        -1.18594         1.36302    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27412479     iterations=     8 aa     0.230943E-02   -0.122433         1.50461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59750459     iterations=    14 aa    -0.367355        0.899900         2.13624    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.97631502     iterations=    12 aa    -0.904065         1.02631        -2.89135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83590519     iterations=     6 aa     0.951966        0.754169       -0.205943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47708136     iterations=     9 aa     0.221462         1.67050       -0.400276E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59341422     iterations=    20 aa    -0.683014        -1.43881       -0.916046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41882387     iterations=    11 aa     -1.54374       -0.514667        -2.94779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77768816     iterations=    12 aa     -1.94121        0.895475        0.426801    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97631502     iterations=     8 aa      1.38679         1.78927        0.168207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83590519     iterations=    10 aa      1.33906       -0.325990E-01    -1.40279    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47708136     iterations=    10 aa    -0.266769        -1.43330       -0.128754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34036729     iterations=    11 aa      2.46206       -0.334217         1.45689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59750459     iterations=    12 aa     0.873019        0.457910E-02    -1.53655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34036729     iterations=     9 aa    -0.421263         1.01819        0.490463    
guidesymopt> BEST orientation guidesym value     -20.97631502     for aa    -0.9040649009         1.026314212        -2.891347857     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5005499     RMS=    0.5934183154E-02
guidesymcheck> mean and sd:         0.4270056248        0.2895126537 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334589417        0.3023339905 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66782 E=    -119.276641777594     steps=  104 RMS= 0.60707E-02 Markov E=    -120.500549898046     t=     4025.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66783 E=    -120.092255581190     steps=  109 RMS= 0.77846E-02 Markov E=    -120.500549898046     t=     4025.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66784 E=    -120.299624204422     steps=   68 RMS= 0.60666E-02 Markov E=    -120.500549898046     t=     4025.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66785 E=    -119.978019278642     steps=  122 RMS= 0.38403E-02 Markov E=    -120.500549898046     t=     4025.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66786 E=    -119.849529647274     steps=  118 RMS= 0.54318E-02 Markov E=    -120.500549898046     t=     4025.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66787 E=    -120.023875273621     steps=   76 RMS= 0.78042E-02 Markov E=    -120.500549898046     t=     4026.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66788 E=    -120.536235454609     steps=   76 RMS= 0.79947E-02 Markov E=    -120.500549898046     t=     4026.0
guidesymopt> initial guidesym value for identity orientation=    -20.31287694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77813066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53937395     iterations=    12 aa    -0.961111        -1.36364        -1.16509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41411476     iterations=     7 aa     0.418703        -2.38850       -0.166985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77813066     iterations=    13 aa     0.560145         2.29181        -1.09361    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12929811     iterations=     8 aa      1.26672        -1.90559        -2.10371    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93272709     iterations=    21 aa    -0.593118       -0.635484        0.171097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45593151     iterations=     9 aa      1.11238       -0.361369        -1.44506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30693218     iterations=    10 aa     -2.80993        -1.08039       -0.263944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85405675     iterations=    15 aa     0.903944        0.765603       -0.158343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19214460     iterations=    10 aa    -0.846314        0.640940         1.68917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71161768     iterations=    14 aa     -1.69799         1.54839       -0.105605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85405675     iterations=     8 aa     -2.15540        0.540110        -1.28607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32407259     iterations=    10 aa     -1.44534       -0.980823        0.951100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.85405675     iterations=    10 aa      1.36045       -0.487480        -1.95154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53937395     iterations=    11 aa    -0.390258E-02     1.60149       -0.203742    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93272709     iterations=    20 aa      2.16194        -1.63698        -1.23340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77813066     iterations=     8 aa     -2.28934       -0.996122         1.30812    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93272709     iterations=    10 aa     -2.42973         1.79122         1.36939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51710822     iterations=     8 aa    -0.871766        0.650377         2.69045    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93272709     iterations=    11 aa    -0.787332         2.45356         1.09163    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98725688     iterations=    12 aa     0.225402         1.22732        -1.46945    
guidesymopt> BEST orientation guidesym value     -20.98725688     for aa     0.2254023473         1.227318980        -1.469445912     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5362355     RMS=    0.7994697944E-02
guidesymcheck> mean and sd:         0.4246730566        0.3243219276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4276405843        0.3619032980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7672403057        2.3777901640       -3.0536306750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66789 E=    -120.272461278063     steps=   77 RMS= 0.75102E-02 Markov E=    -120.536235454609     t=     4026.1
guidesymopt> initial guidesym value for identity orientation=    -20.28682454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34500775    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65195527     iterations=     7 aa     0.681341         1.11975         1.33677    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65195527     iterations=    18 aa     0.958872        -1.07705        -1.88041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55545982     iterations=    10 aa      1.57904        -1.95968         1.62638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37854266     iterations=    13 aa      1.45244        0.121564        0.178319    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75285968     iterations=    12 aa     0.730291       -0.710992        0.298661E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45071522     iterations=     9 aa     0.783334         1.36811         2.50899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65195527     iterations=     8 aa      1.14699       -0.622653        -1.30540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55545982     iterations=    14 aa     -1.67226        -1.09419       -0.299552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30526202     iterations=    12 aa    -0.968549E-01    0.493675E-01    -1.24416    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20542800     iterations=    15 aa    -0.411655         1.06832       -0.549144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45071522     iterations=    13 aa     -1.15270         1.75780       -0.715008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55545982     iterations=    20 aa     -1.01726        -1.71930        0.290792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65195527     iterations=     9 aa     0.932313        -1.12332        -1.93624    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34500775     iterations=    10 aa      2.38808         2.12505       -0.963346E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79983851     iterations=    18 aa    -0.334507         2.41038        0.919810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57916744     iterations=     9 aa     -2.40279       -0.500224       -0.582763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58584258     iterations=    10 aa     0.689336        0.392142        -1.05849    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65195527     iterations=    10 aa      1.21395       -0.845375E-01   -0.567048    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37854266     iterations=     9 aa      1.19160         1.02509         1.18511    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29240244     iterations=     8 aa      1.89529        -1.78766       -0.226568    
guidesymopt> BEST orientation guidesym value     -21.20542800     for aa    -0.4116552920         1.068318232       -0.5491435808     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2724613     RMS=    0.7510199636E-02
guidesymcheck> mean and sd:         0.4167199224        0.3505735910 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4074885363        0.3647419834 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.5059199443        1.6424606042       -3.7069288542
      37        1.6927770113        1.8618736502       -3.3008328267
guidesymcheck> suggest replacing atom       37 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66790 E=     -118.9984617961 steps=   81 RMS= 0.70771E-02                               t=     4026.2
guidesymcheck> suggest replacing atom       17 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66791 E=     -119.1887288066 steps=   58 RMS= 0.74248E-02                               t=     4026.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66792 E=    -119.085298399563     steps=  114 RMS= 0.61779E-02 Markov E=    -120.272461278063     t=     4026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66793 E=    -118.781635852176     steps=   68 RMS= 0.72486E-02 Markov E=    -120.272461278063     t=     4026.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66794 E=    -119.906188604750     steps=   87 RMS= 0.73490E-02 Markov E=    -120.272461278063     t=     4026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66795 E=    -119.469755395688     steps=  121 RMS= 0.70170E-02 Markov E=    -120.272461278063     t=     4026.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66796 E=    -120.089052387277     steps=   80 RMS= 0.63528E-02 Markov E=    -120.272461278063     t=     4026.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66797 E=    -120.003436467451     steps=  117 RMS= 0.79344E-02 Markov E=    -120.272461278063     t=     4026.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66798 E=    -120.348188989388     steps=   97 RMS= 0.78913E-02 Markov E=    -120.272461278063     t=     4026.6
guidesymopt> initial guidesym value for identity orientation=    -20.22975610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75628197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43986858     iterations=    14 aa     -1.48853       -0.988063        -1.71832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19358670     iterations=     9 aa    -0.614999E-01    -1.09028       -0.888769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48232417     iterations=    20 aa      1.00469        0.700374        0.621863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62453361     iterations=     7 aa    -0.728641        -1.17677        -2.36441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43986858     iterations=     7 aa     0.220914        -1.48346        0.363114E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75628197     iterations=    20 aa     -2.38759        0.334074E-01    0.543593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85126273     iterations=    14 aa     -1.82131        0.968319E-02    -1.75404    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87926606     iterations=     8 aa    -0.723589        0.877073        0.370725E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37953214     iterations=     9 aa      1.14629        0.486261         1.39458    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46747942     iterations=    10 aa     -1.40280        -1.93539        0.152386    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64307795     iterations=     9 aa      1.79917         1.37789       -0.151538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08762201     iterations=     7 aa      1.24817        0.641204       -0.151614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21680845     iterations=     8 aa    -0.759455        -1.15314         2.09482    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42579155     iterations=     6 aa      2.26971       -0.675063        0.366683    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87926606     iterations=    13 aa     -1.05603        -2.07143        -1.34988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64307795     iterations=     9 aa      1.49766         1.69556        0.544811E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38937159     iterations=    14 aa     0.728063        0.574456        -2.91119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43986858     iterations=     9 aa     0.987924         1.45731        -1.08247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38937159     iterations=     6 aa     0.477514        0.650512        -2.41108    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12188096     iterations=     9 aa      1.88878        -1.38957         1.25164    
guidesymopt> BEST orientation guidesym value     -20.87926606     for aa    -0.7235885359        0.8770732293        0.3707250189E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3481890     RMS=    0.7891323316E-02
guidesymcheck> mean and sd:         0.4291702947        0.3263860871 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378358217        0.3653382836 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5901496135        1.7321125144       -3.2622192928
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66799 E=    -119.838016753280     steps=   73 RMS= 0.67160E-02 Markov E=    -120.348188989388     t=     4026.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66800 E=    -119.535094797112     steps=  137 RMS= 0.71850E-02 Markov E=    -120.348188989388     t=     4026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66801 E=    -119.991774176016     steps=  114 RMS= 0.62122E-02 Markov E=    -120.348188989388     t=     4026.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66802 E=    -120.023929878200     steps=   72 RMS= 0.57653E-02 Markov E=    -120.348188989388     t=     4026.9
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66803 E=    -119.118123757799     steps=   78 RMS= 0.74085E-02 Markov E=    -120.348188989388     t=     4026.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66804 E=    -120.309729295288     steps=   77 RMS= 0.58342E-02 Markov E=    -120.348188989388     t=     4027.0
guidesymopt> initial guidesym value for identity orientation=    -20.29418677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82134145    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99129481     iterations=    10 aa      1.06258         1.14596        -2.41495    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99129481     iterations=    16 aa     0.976001        -1.75714       -0.202919    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23989765     iterations=     6 aa     -1.07431        0.112257        0.258802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49819926     iterations=    15 aa     0.871482        -1.23476        -2.04404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43461905     iterations=     8 aa     -1.36777        -2.13207         1.59099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50036367     iterations=    11 aa     -1.58874        -1.77889        0.407738E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46441631     iterations=     7 aa      1.87270        -1.93211        0.995948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22051686     iterations=     9 aa     -1.69809        0.228453       -0.181732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53601985     iterations=    11 aa     0.737579        0.927342        0.118342    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50274904     iterations=    21 aa     -1.55769       -0.930600        -1.79571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55718546     iterations=    25 aa      1.76875        -1.53021       -0.480898E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11209212     iterations=    11 aa      1.50562        0.267439        -1.84924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55718546     iterations=     8 aa     0.467471        0.985999        -2.50606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51072446     iterations=    13 aa    -0.851747        -1.17334       -0.817004    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99129481     iterations=     9 aa    -0.630759        -2.13226        -1.15867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82134145     iterations=     8 aa    -0.871357E-03   -0.969879        -1.87115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50274904     iterations=    13 aa    -0.484926        -1.46115       -0.724638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66926480     iterations=    14 aa     -2.02551        0.747022        0.506063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22897557     iterations=     7 aa     -1.55901         1.66549        -1.71079    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82134145     iterations=    22 aa     0.682873       -0.459699       -0.414427E-01
guidesymopt> BEST orientation guidesym value     -20.99129481     for aa    -0.6307590472        -2.132256603        -1.158667422     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3097293     RMS=    0.5834238141E-02
guidesymcheck> mean and sd:         0.4281472394        0.3787445986 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.5913899664        1.5913899664       -3.6171892137
      37        1.7820300885        1.7820300885       -3.2081836443
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66805 E=     -119.5771652181 steps=   68 RMS= 0.69584E-02                               t=     4027.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66806 E=     -120.3100233511 steps=   43 RMS= 0.70300E-02                               t=     4027.1
guidesymcheck> mean and sd:         0.4169882441        0.3231947499 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66807 E=    -119.554678950031     steps=   98 RMS= 0.73756E-02 Markov E=    -120.309729295288     t=     4027.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66808 E=    -120.204223845333     steps=  139 RMS= 0.67582E-02 Markov E=    -120.309729295288     t=     4027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66809 E=    -120.309491712822     steps=   64 RMS= 0.74413E-02 Markov E=    -120.309729295288     t=     4027.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66810 E=    -119.474829022527     steps=  144 RMS= 0.65771E-02 Markov E=    -120.309491712822     t=     4027.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66811 E=    -118.899747522334     steps=  126 RMS= 0.73373E-02 Markov E=    -120.309491712822     t=     4027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66812 E=    -119.413406495460     steps=  162 RMS= 0.60632E-02 Markov E=    -120.309491712822     t=     4027.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66813 E=    -120.309322366944     steps=   58 RMS= 0.62373E-02 Markov E=    -120.309491712822     t=     4027.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66814 E=    -120.237142321635     steps=  118 RMS= 0.62343E-02 Markov E=    -120.309322366944     t=     4027.5
guidesymopt> initial guidesym value for identity orientation=    -20.21930654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88504138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57111437     iterations=    15 aa    -0.889818         2.42082        0.835229    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88504138     iterations=    12 aa     0.734553       -0.426535        0.152852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79190754     iterations=     7 aa    -0.824622       -0.335249       -0.593640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51718547     iterations=    15 aa     -1.14447       -0.213760        -1.34381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24263288     iterations=    11 aa      1.09826        -1.63770        0.661800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39340249     iterations=     9 aa      2.43750         1.84703        0.209317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79190754     iterations=    18 aa      1.54707         1.65915        0.123541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68660733     iterations=    11 aa     0.658098         1.57636       -0.780260    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88504138     iterations=    14 aa      1.03930         2.50673        -1.19766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37654898     iterations=    10 aa     -1.16497        -2.66467        -1.05118    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79190754     iterations=     9 aa      2.40247       -0.369670       -0.860179    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41876878     iterations=    16 aa     0.881772        0.116785        -1.29612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20989185     iterations=    10 aa     0.436750         2.06078       -0.422489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23932805     iterations=    13 aa      1.02031       -0.994586         1.83087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52821910     iterations=    11 aa      1.37617        0.309179        0.583244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11987573     iterations=     8 aa     -1.79519       -0.831491        -1.18469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79190754     iterations=    10 aa     0.683786        -1.04148         2.63999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41876878     iterations=    10 aa     0.970710       -0.339209        -2.15593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41292728     iterations=     8 aa     0.334347E-01     2.89332       -0.432574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46327498     iterations=    13 aa      1.12915        0.235317        0.658510    
guidesymopt> BEST orientation guidesym value     -20.88504138     for aa     0.7345527454       -0.4265346738        0.1528519650     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2371423     RMS=    0.6234349682E-02
guidesymcheck> mean and sd:         0.5021651769        0.3528628399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4575864572        0.2962817682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3667395893        2.7150234830       -2.7840324023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66815 E=    -119.976612139197     steps=  121 RMS= 0.79833E-02 Markov E=    -120.237142321635     t=     4027.7
guidesymopt> initial guidesym value for identity orientation=    -20.40223448    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08064532    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50927019     iterations=    15 aa     -2.84475       -0.910865       -0.128676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78875559     iterations=    10 aa    -0.651371        0.329176        0.552157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64736971     iterations=     8 aa      2.83971       -0.818837       -0.962532E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29300374     iterations=    12 aa     0.719042        0.930161        -1.34412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29699754     iterations=     7 aa    -0.727476       -0.780080        -1.51107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51557785     iterations=    10 aa     -1.51783        0.209214        -2.00885    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08064532     iterations=    10 aa     0.886131       -0.354449        0.479255    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08064532     iterations=    11 aa     0.972561        0.809572         2.40858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80472961     iterations=     7 aa     0.362791        -1.03062         2.02714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62671382     iterations=     7 aa      2.41816        0.347543       -0.176912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80472961     iterations=     9 aa    -0.199993       -0.918872         1.02093    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80472961     iterations=    18 aa    -0.959516         1.03101        -2.92420    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78709981     iterations=     8 aa    -0.956587        -1.86660        0.334280    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14905504     iterations=    10 aa     0.985294        -1.88984       -0.343007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60919368     iterations=     9 aa      1.24110         1.04942         1.00032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08064532     iterations=     7 aa     -1.14471         1.91603       -0.435905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80472961     iterations=    10 aa    -0.855671       -0.344340       -0.790353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64736971     iterations=    13 aa    -0.132769       -0.179329         1.74596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08064532     iterations=     7 aa     -1.42265         1.69019       -0.258623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76373006     iterations=    11 aa      1.29325        -2.14874        0.909604E-01
guidesymopt> BEST orientation guidesym value     -21.14905504     for aa     0.9852938610        -1.889844825       -0.3430074133     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9766121     RMS=    0.7983307890E-02
guidesymcheck> mean and sd:         0.4399962755        0.3320874800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.6723598350        1.6723598350       -3.4181929164
guidesymcheck> mean and sd:         0.4406125846        0.3328597993 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8194809863        1.8824698717       -3.6130538565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66816 E=    -119.969153761455     steps=   74 RMS= 0.72767E-02 Markov E=    -119.976612139197     t=     4027.7
guidesymopt> initial guidesym value for identity orientation=    -20.22520556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09471889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09471889     iterations=    10 aa     -1.98336        -1.92583        -1.60347    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77878182     iterations=    12 aa      1.01458        0.413983         1.75934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71533661     iterations=     7 aa      1.09792        0.208286        -1.13567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61021452     iterations=    18 aa      1.86915         1.09606       -0.438986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29717055     iterations=     7 aa     0.775127       -0.269396        -2.86510    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61280392     iterations=    13 aa      2.53461         1.62634        0.624795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37733327     iterations=     7 aa     0.627249        0.311022         2.69652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29717055     iterations=     7 aa    -0.592637        -2.52324        0.138018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29717055     iterations=    12 aa    -0.166873        0.579353         1.35894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77878182     iterations=     8 aa    -0.142115        -1.14841        -2.03822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77878182     iterations=     9 aa      1.01952        0.321849         1.61320    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09471889     iterations=    12 aa     -1.07889        0.222572        0.979302    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77878182     iterations=    13 aa     -1.84089        -1.90950         1.32999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37733327     iterations=    10 aa     0.585879        0.266037E-01     1.89804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50416260     iterations=    12 aa      1.94875         1.01265        0.761399    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36232489     iterations=    26 aa     0.650611         1.47674       -0.700730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41027507     iterations=    11 aa    -0.996424        0.202929         1.97715    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09471889     iterations=    17 aa      1.91618         1.86002         1.54891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29717055     iterations=     6 aa    -0.483789        -2.54967        0.169469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32295894     iterations=     8 aa    -0.182890E-01   -0.944196         2.34929    
guidesymopt> BEST orientation guidesym value     -21.09471889     for aa      1.916175567         1.860024793         1.548910200     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9691538     RMS=    0.7276694726E-02
guidesymcheck> mean and sd:         0.4580780691        0.3703995683 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8308431640        1.8308431640       -2.9238364995
guidesymcheck> mean and sd:         0.4355994424        0.3206812297 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66817 E=    -118.841992112967     steps=  123 RMS= 0.73339E-02 Markov E=    -119.969153761455     t=     4027.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66818 E=    -119.935517228221     steps=  126 RMS= 0.75907E-02 Markov E=    -119.969153761455     t=     4027.9
guidesymopt> initial guidesym value for identity orientation=    -20.17775989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15063555    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34567885     iterations=    10 aa     -1.87520       -0.644898        -1.85153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21612851     iterations=    14 aa     0.621994        -2.78791        0.893766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75562352     iterations=     9 aa     -1.18055        -1.75719        0.211979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21018029     iterations=     9 aa     -1.13960         1.05710        0.411308E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15063555     iterations=    16 aa    -0.661209        -2.29998        -1.25907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56055631     iterations=    11 aa     -1.29519         1.12784        -1.21794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61719743     iterations=    11 aa      1.19991         1.74042        0.323371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56055631     iterations=    13 aa      1.53187       -0.440122       -0.558112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14323220     iterations=    11 aa      2.21489         1.11905        -1.21214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41162689     iterations=     9 aa     -1.40282        -1.52721        -1.34076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34567885     iterations=    13 aa      1.42573         1.03945        -1.47832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06388509     iterations=     9 aa    -0.925340         1.50733         1.73278    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59657394     iterations=     7 aa    -0.240061         2.24530        0.863929    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15063555     iterations=    15 aa     -1.03614        -2.26041        -1.38681    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33457137     iterations=    10 aa     0.721315        0.691218        0.794466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51971269     iterations=     7 aa    -0.465907        0.782890E-01     1.22415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56055631     iterations=    11 aa     -1.56628       -0.169465        0.493140E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56055631     iterations=     9 aa     -1.55907       -0.232500        0.112436    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15063555     iterations=    14 aa     -2.01617        -1.92633        -1.62010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43555088     iterations=     9 aa     -2.86746       -0.726071       -0.108571    
guidesymopt> BEST orientation guidesym value     -21.15063555     for aa     -1.036140642        -2.260406827        -1.386808317     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9355172     RMS=    0.7590726327E-02
guidesymcheck> mean and sd:         0.4462316785        0.3678630246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9192773041        1.9192773041       -2.8667863253
guidesymcheck> mean and sd:         0.4151193463        0.3161660073 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3886447321        2.7772894642       -3.5844046175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66819 E=    -119.693974566643     steps=  148 RMS= 0.72465E-02 Markov E=    -119.935517228221     t=     4028.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66820 E=    -119.214000818370     steps=  107 RMS= 0.69161E-02 Markov E=    -119.935517228221     t=     4028.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66821 E=    -119.732942660749     steps=   96 RMS= 0.66330E-02 Markov E=    -119.935517228221     t=     4028.1
guidesymopt> initial guidesym value for identity orientation=    -20.52863356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12935624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56074873     iterations=    11 aa      1.50186       -0.965874         1.15729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40900519     iterations=     8 aa     0.393092       -0.605489         1.79508    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.12935624     iterations=    18 aa      2.21272       -0.682417E-01    0.859777    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12935624     iterations=    18 aa    -0.630330        0.849714       -0.308247    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90245277     iterations=    18 aa    -0.298889         1.13741         1.93763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90245277     iterations=    19 aa     0.852684        0.496442       -0.423134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91161970     iterations=    15 aa      1.02905       -0.181150         1.31316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91161970     iterations=    15 aa     0.493138E-01    -1.02470        -1.15891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90245277     iterations=    11 aa      1.46986        -2.19595         1.38725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66666044     iterations=    11 aa     0.625789E-01    0.494273        -1.47331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52324086     iterations=    13 aa      2.23591        -1.22658       -0.796810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57891768     iterations=     7 aa     0.761690E-01   -0.190407        -2.92356    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84720845     iterations=    13 aa    -0.198115        -2.28388        -2.41343    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12935624     iterations=    13 aa      1.77540        -1.11698        0.243196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52324086     iterations=    11 aa     -1.47618         2.61485         1.19407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91161970     iterations=    15 aa     -2.30166        0.266781        0.848036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90245277     iterations=    12 aa     -1.60013        -1.45559       -0.224364E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56074873     iterations=    13 aa    -0.455561         1.42466        0.137533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50147346     iterations=     9 aa      1.61348       -0.298100        0.977771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51853512     iterations=     6 aa     0.296182         1.16326         1.89062    
guidesymopt> BEST orientation guidesym value     -21.12935624     for aa      2.212718421       -0.6824169838E-01    0.8597770431     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7329427     RMS=    0.6633021926E-02
guidesymcheck> mean and sd:         0.4334003781        0.2962944928 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4304196145        0.3152942279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4186814569        2.5455739596       -3.2303586947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66822 E=    -119.935135055786     steps=  128 RMS= 0.69367E-02 Markov E=    -119.732942660749     t=     4028.2
guidesymopt> initial guidesym value for identity orientation=    -20.24397698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73677808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63286907     iterations=    16 aa    -0.716213        -2.24344        -1.27713    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81862812     iterations=    13 aa     0.539880        0.518568       -0.200786    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81862812     iterations=    23 aa     -1.30657        -2.01023        0.116100    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84814985     iterations=    14 aa     -1.12354       -0.248560        -1.17462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71005492     iterations=    14 aa     0.622232        0.735941        0.287154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43156780     iterations=    12 aa     -1.09574         1.52207        -1.43769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53595289     iterations=    11 aa    -0.213548         2.42853         1.22763    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39025058     iterations=    10 aa     -2.03290        0.103778         1.86216    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84814985     iterations=    11 aa    -0.875216       -0.643200       -0.431375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73677808     iterations=    10 aa      2.35713         1.74388        -1.51447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73677808     iterations=    11 aa     0.580103       -0.777236       -0.307868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30668661     iterations=    13 aa     0.885431E-02   -0.409879       -0.827480    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60169868     iterations=    11 aa    -0.745735        0.505864        0.256966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39025058     iterations=     9 aa    -0.794049        -1.43528        -1.15424    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84814985     iterations=    16 aa      2.25545       -0.499554E-01    -1.05137    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84814985     iterations=    12 aa    -0.102796        -1.13517         1.08921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73677808     iterations=     8 aa      1.10255        0.279023         1.83767    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81862812     iterations=    13 aa     0.589435        0.467127       -0.381998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16523842     iterations=     8 aa     0.403913       -0.766306        0.434949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07193398     iterations=    12 aa      1.38474       -0.699591        -1.55156    
guidesymopt> BEST orientation guidesym value     -20.84814985     for aa     -1.123542270       -0.2485598575        -1.174616723     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9351351     RMS=    0.6936714283E-02
guidesymcheck> mean and sd:         0.4683575777        0.2888371825 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4745053850        0.3065454631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66823 E=    -119.019742883711     steps=  142 RMS= 0.58251E-02 Markov E=    -119.935135055786     t=     4028.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66824 E=    -119.646501247424     steps=   64 RMS= 0.69243E-02 Markov E=    -119.935135055786     t=     4028.4
guidesymopt> initial guidesym value for identity orientation=    -20.51834243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27792086    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41646326     iterations=    14 aa    -0.713659         1.05890       -0.877493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39432287     iterations=    11 aa      2.08312        -1.06188         1.71801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36206611     iterations=     8 aa      1.35264       -0.900634        -1.72305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40544928     iterations=     8 aa     0.553393        0.544353E-01    -2.19100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54830869     iterations=     7 aa     0.862188         1.47000         1.59982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.09566491     iterations=    11 aa    -0.291216        0.808679       -0.795532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62376398     iterations=     8 aa     -1.15583        0.698213         2.03650    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02234009     iterations=    13 aa     -1.09540       -0.312616E-01     1.59155    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.27792086     iterations=    27 aa      2.07668        0.622709       -0.714150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42040229     iterations=     6 aa     0.831254        -1.24497        -2.25796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73531013     iterations=     5 aa    -0.438238        0.769625        -1.11010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38325914     iterations=    11 aa     -1.09572        -1.37496        -1.49936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50525201     iterations=    11 aa      1.56660        -1.04588         1.38294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51036623     iterations=     9 aa     -1.02648         1.82597         1.12737    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68218768     iterations=     8 aa     0.181562        -2.82719       -0.623415    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.27792086     iterations=    13 aa      1.09687        -1.04730         2.58822    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.27792086     iterations=    16 aa     0.579917        -1.16430         2.02598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97061300     iterations=    19 aa     0.441779        0.646077        0.250799    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.27792086     iterations=    19 aa     -1.11401         2.13959         1.29160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92774779     iterations=     9 aa     0.984506         1.02786         2.60101    
guidesymopt> BEST orientation guidesym value     -21.27792086     for aa    -0.6466013170       -0.8363869743        0.3991926151E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6465012     RMS=    0.6924300341E-02
guidesymcheck> mean and sd:         0.4238463155        0.2903084543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4443369156        1.4443369156       -3.2895479565
guidesymcheck> mean and sd:         0.4403411168        0.3287674300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4341794370        2.0313863148       -3.4057566226
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66825 E=    -119.784066625083     steps=   81 RMS= 0.64356E-02 Markov E=    -119.646501247424     t=     4028.5
guidesymopt> initial guidesym value for identity orientation=    -20.47803078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37727067    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.23806246     iterations=    12 aa    -0.381204        -2.47685       -0.914254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48184636     iterations=     7 aa      1.83195        0.396514        0.604467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75164286     iterations=    13 aa    -0.612934        -2.72881       -0.536386    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52559342     iterations=    23 aa     -1.15522       -0.987945        0.832066    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37727067     iterations=    30 aa    -0.598447       -0.877182        0.106904    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.37727067     iterations=    10 aa      2.02372        0.737774       -0.675028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23806246     iterations=     8 aa     0.533555        0.978680        -2.40860    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.05603209     iterations=    15 aa    -0.666261        0.834296         2.65309    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62782388     iterations=    18 aa     0.117350        0.146858         1.73484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75164286     iterations=    12 aa    -0.570671       -0.995627E-01     2.07153    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37727067     iterations=    18 aa     -1.15044       -0.170308        -1.37399    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97030605     iterations=    19 aa     0.800377       -0.644512        0.386553E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58096860     iterations=     8 aa      1.71376        0.698460        -1.90741    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54494580     iterations=    19 aa      1.45917       -0.270236       -0.335160    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37727067     iterations=    20 aa     0.485132        -1.16718         1.87032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23806246     iterations=     8 aa    -0.965518       -0.278693         1.95041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65037928     iterations=     8 aa     0.341485        -3.27218        0.272991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97030605     iterations=    12 aa    -0.878371E-02    -1.16062        -1.58414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47533665     iterations=     9 aa    -0.510954        -1.98191       -0.730771    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.37727067     iterations=    14 aa     -1.28565        0.716845        -2.48066    
guidesymopt> BEST orientation guidesym value     -21.37727067     for aa    -0.5984473462       -0.8771823892        0.1069042268     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7840666     RMS=    0.6435598761E-02
guidesymcheck> mean and sd:         0.4145948890        0.2925933529 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4142317731        1.4142317731       -3.3418231054
guidesymcheck> mean and sd:         0.4325026821        0.3285424348 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4216277160        2.0796680064       -3.3117428405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66826 E=    -120.117049160782     steps=  134 RMS= 0.51623E-02 Markov E=    -119.784066625083     t=     4028.6
guidesymopt> initial guidesym value for identity orientation=    -20.51868543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55266094    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86473110     iterations=    13 aa      1.35237        -2.26041         1.47329    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86473110     iterations=    11 aa     -2.13015       -0.401385       -0.563122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24968296     iterations=     8 aa      1.07133        -2.53687        0.506052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28405437     iterations=     8 aa     0.380126         1.68357       -0.804718    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85433198     iterations=    11 aa      2.28331         1.04644         1.27081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55658439     iterations=     9 aa      1.31376        -1.49804       -0.900134    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53244817     iterations=    14 aa    -0.195951E-01   -0.116728        0.139211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47883169     iterations=     7 aa    -0.621830        -1.84503       -0.658234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85433198     iterations=    11 aa     -2.24048        -1.77835        -1.53161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22970534     iterations=    13 aa      2.19877       -0.936822         1.72791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51545189     iterations=     8 aa     -2.09207        -2.15007       -0.708427    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05462692     iterations=    11 aa      1.06506         1.87902        0.281363    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05462692     iterations=    15 aa      2.33812       -0.344837        -1.05098    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05462692     iterations=     9 aa    -0.246189        -1.00811        0.946735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86473110     iterations=    10 aa      1.06706        0.130597       -0.985810    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53244817     iterations=     9 aa      1.70782         2.50329       -0.636514E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49434252     iterations=     9 aa    -0.540441E-01     1.14915        0.951337    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86473110     iterations=    11 aa      1.10123        -2.31495         1.41010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49434252     iterations=    12 aa      2.19505        -1.40356         1.59429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87135681     iterations=     9 aa    -0.894040        0.206792         1.02299    
guidesymopt> BEST orientation guidesym value     -21.05462692     for aa      2.338116960       -0.3448374064        -1.050978932     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1170492     RMS=    0.5162278540E-02
guidesymcheck> mean and sd:         0.4626936635        0.3125201532 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4602542903        0.3186114827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4338453504        2.4187647381       -3.6425179551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66827 E=    -119.621639084883     steps=   84 RMS= 0.72012E-02 Markov E=    -120.117049160782     t=     4028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66828 E=    -120.024351554344     steps=   96 RMS= 0.65139E-02 Markov E=    -120.117049160782     t=     4028.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66829 E=    -119.510515308577     steps=  209 RMS= 0.74417E-02 Markov E=    -120.117049160782     t=     4028.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66830 E=    -120.294425814010     steps=  170 RMS= 0.76712E-02 Markov E=    -120.117049160782     t=     4029.0
guidesymopt> initial guidesym value for identity orientation=    -20.18449563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42227159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16190434     iterations=     9 aa     0.687454E-01   -0.970598       -0.399406    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65218024     iterations=     9 aa     0.933354       -0.810789        -2.69111    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42123666     iterations=    10 aa      1.58904       -0.837516       -0.613614    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13438396     iterations=     8 aa     -1.75401        0.703180        -1.08355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42227159     iterations=    11 aa      2.23118         2.04361       -0.229841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58506976     iterations=    14 aa     0.102513E-01    -1.11543        -1.86401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42123666     iterations=     7 aa      1.48173        -1.07192       -0.813415    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84908203     iterations=    15 aa     -3.12438        0.757882         1.56629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65218024     iterations=    12 aa     0.376980        -2.46509        0.937844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59241004     iterations=     7 aa    -0.541766        0.669824       -0.257660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49138002     iterations=     9 aa     0.878997        -1.81910        -1.73121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28774982     iterations=     7 aa     -1.59748         2.27955        0.617422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65218024     iterations=     8 aa     0.710040        -2.45520         1.03907    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84908203     iterations=    23 aa      2.25224        0.283717       -0.835625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13438396     iterations=     6 aa    -0.905641         1.87424         2.49638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65218024     iterations=    15 aa     0.352039        0.806507        0.754373    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42227159     iterations=    11 aa     0.296447        -3.31389        0.111114E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59566388     iterations=    14 aa     0.490613         2.30165        -1.16091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42227159     iterations=    16 aa     0.246017       -0.386760E-01     2.56998    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84908203     iterations=    16 aa      2.31386        -1.08826        -1.34627    
guidesymopt> BEST orientation guidesym value     -20.84908203     for aa      2.252237982        0.2837174120       -0.8356248954     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2944258     RMS=    0.7671211715E-02
guidesymcheck> mean and sd:         0.4890348787        0.3456484682 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4672656844        0.3136984729 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66831 E=    -119.671017768937     steps=  138 RMS= 0.62438E-02 Markov E=    -120.294425814010     t=     4029.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66832 E=    -119.234515935351     steps=  124 RMS= 0.54670E-02 Markov E=    -120.294425814010     t=     4029.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66833 E=    -119.728316340604     steps=   99 RMS= 0.57444E-02 Markov E=    -120.294425814010     t=     4029.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66834 E=    -120.109923212600     steps=   81 RMS= 0.64913E-02 Markov E=    -120.294425814010     t=     4029.2
guidesymopt> initial guidesym value for identity orientation=    -19.95214880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78287803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17781240     iterations=     7 aa    -0.785728        0.197593        -2.98625    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94622631     iterations=    15 aa    -0.593780       -0.841003        0.742624E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87038887     iterations=    23 aa      1.01324       -0.325884        0.733197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74526962     iterations=    10 aa     0.233499         1.07915        -2.15746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25178470     iterations=    15 aa    -0.409697         1.14188        0.983966    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29018631     iterations=    11 aa    -0.251729        -1.77654        -1.55405    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87038887     iterations=    12 aa     -1.46097         1.51632       -0.106277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29018631     iterations=     9 aa     -1.73927       -0.453209         1.43501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74526962     iterations=    13 aa     0.153396         1.06369        -2.03303    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94622631     iterations=     8 aa      2.25101        -1.40768        -1.49417    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94622631     iterations=     7 aa     -1.25082        0.449809        -2.23853    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53287098     iterations=    17 aa    -0.623000E-01     1.25189       -0.347795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74526962     iterations=    12 aa      2.17274         1.39533         1.12725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74526962     iterations=    14 aa    -0.673696        0.569938       -0.168407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87038887     iterations=    12 aa      1.06144       -0.210758        0.940722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53287098     iterations=    11 aa     0.683849         1.18007        -1.32922    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74526962     iterations=    14 aa    -0.961836       -0.349495         1.77842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78287803     iterations=    10 aa     0.661605        0.561687       -0.164497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25178470     iterations=     9 aa     0.919834        0.815856        -1.11158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25178470     iterations=    10 aa     0.797518        0.901625       -0.900677    
guidesymopt> BEST orientation guidesym value     -20.94622631     for aa    -0.5937804976       -0.8410027910        0.7426244474E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1099232     RMS=    0.6491344993E-02
guidesymcheck> mean and sd:         0.4510904393        0.3152776515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4076962703        1.4076962703       -3.3569617952
guidesymcheck> mean and sd:         0.4796956111        0.3708885796 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66835 E=    -119.092207905625     steps=   86 RMS= 0.58733E-02 Markov E=    -120.109923212600     t=     4029.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66836 E=    -120.122313437257     steps=   77 RMS= 0.59153E-02 Markov E=    -120.109923212600     t=     4029.4
guidesymopt> initial guidesym value for identity orientation=    -20.10011131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85354591    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47023690     iterations=     9 aa     -1.62741        0.606626         1.43295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45604496     iterations=    15 aa      2.83630        0.280212       -0.724388    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03558905     iterations=    11 aa    -0.589339       -0.848251        0.121172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46054200     iterations=    11 aa     -1.01229         2.76502        0.120241E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38370167     iterations=     9 aa      1.25228        0.338335        -1.72161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81198178     iterations=    16 aa     -2.22694        0.545622E-01    0.774268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85354591     iterations=    16 aa      1.04791       -0.844245E-01    -1.76040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81198178     iterations=    10 aa     0.604067       -0.832278       -0.449776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85354591     iterations=    13 aa     -2.25326       -0.566013       -0.666381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18579080     iterations=     7 aa     -1.01730         1.78850         1.08561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39471726     iterations=    14 aa     0.640230        -2.29995        0.338432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42213726     iterations=    10 aa      1.47234        0.782790        -1.86026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46054200     iterations=    16 aa     0.116984       -0.162834        0.624576    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03558905     iterations=    16 aa     -1.21535         2.13228         1.29375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44910869     iterations=    11 aa      1.04484         1.57807         1.19638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39471726     iterations=    11 aa    -0.612432        0.629911         1.60703    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.03558905     iterations=    22 aa    -0.353581       -0.988414        0.600021    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03558905     iterations=     8 aa    -0.329130       -0.999833        0.646255    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03558905     iterations=     8 aa      1.24620         1.70244        0.501766E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85354591     iterations=    14 aa     -2.37867       -0.153018       -0.842409    
guidesymopt> BEST orientation guidesym value     -21.03558905     for aa    -0.3535809977       -0.9884137403        0.6000211711     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1223134     RMS=    0.5915262641E-02
guidesymcheck> mean and sd:         0.4551970463        0.3211443675 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4574461731        0.3427152692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.5361158000        2.8525369986       -3.3487368861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66837 E=    -120.213612956046     steps=   92 RMS= 0.68086E-02 Markov E=    -120.122313437257     t=     4029.4
guidesymopt> initial guidesym value for identity orientation=    -19.98199166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78372034    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32712735     iterations=    19 aa     0.355302        -1.79279       -0.196757    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78372034     iterations=    25 aa     -1.21653        0.448553        -1.94180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90035798     iterations=     9 aa      1.04938        -1.47026         1.80693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45277225     iterations=    18 aa     0.905159       -0.484334        -2.15972    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32712735     iterations=    12 aa      1.59991        0.823577        -2.29964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15796786     iterations=     8 aa    -0.104758         1.49115        -1.62996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55741877     iterations=    17 aa    -0.592862        -1.22917        -2.33224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85359988     iterations=     5 aa     0.569308         1.41573         1.10065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55741877     iterations=     7 aa     -1.24470         1.72128       -0.288504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04884065     iterations=    13 aa      2.25173        -1.97663        0.604993    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55741877     iterations=    18 aa     0.720458         1.73624         3.16092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49726033     iterations=     9 aa      1.35369        0.296355         1.67598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44884423     iterations=    15 aa      1.40392        -1.80810       -0.526398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21023945     iterations=    13 aa      1.99042        0.696360E-01     1.04425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45277225     iterations=     8 aa     0.896252       -0.551976        -2.26890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12849386     iterations=     6 aa     0.347087        -2.35920        0.201074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42659758     iterations=    11 aa     -1.33513       -0.519765        0.310730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39101411     iterations=     5 aa      2.32603         2.01204       -0.318497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90035798     iterations=     6 aa     -1.27349         1.57710         1.75427    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78372034     iterations=     7 aa    -0.757537       -0.759084        0.775513E-01
guidesymopt> BEST orientation guidesym value     -20.78372034     for aa    -0.7575366795       -0.7590837102        0.7755132516E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2136130     RMS=    0.6808555627E-02
guidesymcheck> mean and sd:         0.4527774801        0.3578952671 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0371557447        2.0371557447       -3.6335250919
guidesymcheck> mean and sd:         0.4379005656        0.3083159944 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66838 E=    -120.142728936737     steps=  102 RMS= 0.71820E-02 Markov E=    -120.213612956046     t=     4029.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66839 E=    -119.607341607861     steps=   97 RMS= 0.62618E-02 Markov E=    -120.213612956046     t=     4029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66840 E=    -119.234992977516     steps=   70 RMS= 0.65322E-02 Markov E=    -120.213612956046     t=     4029.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66841 E=    -120.333751490162     steps=   85 RMS= 0.69286E-02 Markov E=    -120.213612956046     t=     4029.7
guidesymopt> initial guidesym value for identity orientation=    -20.13054204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75494092    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86966760     iterations=    12 aa     0.282165         2.15986        0.860908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56670274     iterations=     8 aa    -0.450418E-01    0.937990         1.80813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78065955     iterations=    15 aa    -0.468713E-01    -1.19106        -1.25262    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86966760     iterations=     9 aa    -0.209124        -1.14167         1.18911    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86966760     iterations=    10 aa     0.541483         2.06914        0.716490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56670274     iterations=     9 aa     0.882760       -0.107962        -1.46062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75494092     iterations=    15 aa    -0.125069        -1.17416        -1.72826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29190569     iterations=     8 aa      2.37542         1.29332        0.441850    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08347708     iterations=    11 aa     0.298063       -0.101896        -1.36742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37193110     iterations=    10 aa     -1.01449        -2.04852        -1.63588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56670274     iterations=    13 aa     -1.99450        -1.21888       -0.105685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06986910     iterations=     5 aa      1.66622         1.64670       -0.931948    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98119776     iterations=     8 aa     0.263522        -2.03536         1.59686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62639249     iterations=    22 aa    -0.824268       -0.991652         2.86733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12033939     iterations=     9 aa     0.521160         2.19525       -0.608969    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75494092     iterations=    10 aa      1.14546        0.518111         2.04280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56670274     iterations=     9 aa    -0.647810        0.988447         2.76222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75494092     iterations=    15 aa    -0.391748        -1.20766        -2.08652    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42010682     iterations=     9 aa     0.842966        -1.99397        0.898370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34246329     iterations=    18 aa    -0.128817E-01   -0.507554         1.51408    
guidesymopt> BEST orientation guidesym value     -20.86966760     for aa     0.2821652004         2.159855160        0.8609079648     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3337515     RMS=    0.6928581472E-02
guidesymcheck> mean and sd:         0.4376766882        0.3067185698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.4111605904        1.4111605904       -3.4987334992
guidesymcheck> mean and sd:         0.4590584391        0.3469989784 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66842 E=    -120.339905823843     steps=  100 RMS= 0.74639E-02 Markov E=    -120.333751490162     t=     4029.8
guidesymopt> initial guidesym value for identity orientation=    -20.15009089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68543393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27854072     iterations=    12 aa    -0.587302       -0.632824       -0.612467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31253540     iterations=     8 aa    -0.667683E-01   -0.177082        -2.33672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54808067     iterations=    10 aa      2.46714        0.514153        0.788609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27854072     iterations=     9 aa      2.41449        -1.86969        -1.34138    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76905728     iterations=    11 aa      1.55782         1.35873       -0.317652E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54989091     iterations=    15 aa     0.718288         1.56593       -0.951378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18097190     iterations=    15 aa    -0.823281       -0.990720       -0.721747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68543393     iterations=    14 aa     -1.70323         1.31858       -0.125326E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54989091     iterations=    12 aa     -1.48139        0.979982         1.18222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47857778     iterations=     7 aa     -2.05397        -1.11384       -0.143806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24842062     iterations=    10 aa    -0.103347       -0.675015E-01   -0.233864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31253540     iterations=    12 aa     0.155459       -0.272285E-01     1.17163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39605554     iterations=    19 aa      1.88019       -0.220122       -0.108355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18097190     iterations=     9 aa    -0.915650         1.79886        0.993323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68543393     iterations=    14 aa     -1.64125         1.39606       -0.659214E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76905728     iterations=    11 aa      1.76921        -2.08429        -1.62759    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40372013     iterations=     9 aa     0.666857         1.48476        -2.06491    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31060062     iterations=     9 aa     0.888951         2.84143        0.775578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98484545     iterations=     8 aa     -2.34094       -0.452818        0.179009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03534025     iterations=    10 aa      1.51632       -0.265652        -1.10421    
guidesymopt> BEST orientation guidesym value     -20.76905728     for aa      1.557820824         1.358731591       -0.3176515829E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3399058     RMS=    0.7463854801E-02
guidesymcheck> mean and sd:         0.4513559036        0.3338511467 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5208222852        1.5208222852       -3.4765986653
guidesymcheck> mean and sd:         0.4792254787        0.3890464951 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.9473551161        3.3651973223       -3.1365884423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66843 E=    -120.040336129802     steps=   74 RMS= 0.67724E-02 Markov E=    -120.339905823843     t=     4029.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66844 E=    -119.276431112886     steps=  113 RMS= 0.61628E-02 Markov E=    -120.339905823843     t=     4029.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66845 E=    -120.341742032120     steps=   82 RMS= 0.51220E-02 Markov E=    -120.339905823843     t=     4030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66846 E=    -118.892075209608     steps=   85 RMS= 0.70917E-02 Markov E=    -120.341742032120     t=     4030.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66847 E=    -120.341279811920     steps=   61 RMS= 0.59269E-02 Markov E=    -120.341742032120     t=     4030.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66848 E=    -120.412390859131     steps=   80 RMS= 0.58219E-02 Markov E=    -120.341279811920     t=     4030.1
guidesymopt> initial guidesym value for identity orientation=    -20.40466525    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60635757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21846969     iterations=     7 aa      1.22837        -1.55804        -1.83257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19794192     iterations=    15 aa    -0.241169        -2.44035         1.71071    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86433579     iterations=    11 aa     -1.96178         1.90788         1.59970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72897195     iterations=     8 aa     -1.29750        0.263553        0.932139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65801313     iterations=    11 aa    -0.774648         1.44834        0.461746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27097458     iterations=     6 aa     0.137288        -2.96917        0.161193E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72897195     iterations=    12 aa     -1.42326       -0.608321         1.92142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61871291     iterations=    11 aa     0.234136        -2.01884         2.68946    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86433579     iterations=    10 aa     0.711901         2.00953        0.552312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57693746     iterations=    12 aa     -2.51222        0.944740        -1.62429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76446416     iterations=    11 aa      1.35551        0.503040         2.22348    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93246729     iterations=    13 aa     0.169793        0.962537        -1.88937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65801313     iterations=    21 aa      1.05078         1.43476        -1.23761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76446416     iterations=     9 aa     -2.29357       -0.531184         1.34134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51720631     iterations=     8 aa      1.27480        0.570484        -2.68084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72897195     iterations=    11 aa      2.00519        0.994769         1.53514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78631691     iterations=     8 aa     0.145004E-01    0.962985         1.31675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76446416     iterations=     5 aa      1.35762        0.574226         2.29484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78631691     iterations=     8 aa     -2.45339        0.530252        -1.04241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86433579     iterations=    11 aa    -0.343226         2.27260         1.09277    
guidesymopt> BEST orientation guidesym value     -20.93246729     for aa     0.1697932875        0.9625371303        -1.889368702     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4123909     RMS=    0.5821862329E-02
guidesymcheck> mean and sd:         0.4784023066        0.3833887226 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      59        1.6709832902        1.6709832902       -3.4889798584
       5        1.7233740431        1.7233740431       -3.2636938353
      32        2.0268839502        2.0268839502       -3.2285954618
guidesymcheck> suggest replacing atom       32 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66849 E=     -119.1842699078 steps=   76 RMS= 0.69619E-02                               t=     4030.2
guidesymcheck> suggest replacing atom       59 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66850 E=     -119.4330306906 steps=   65 RMS= 0.60093E-02                               t=     4030.2
guidesymcheck> mean and sd:         0.4817976902        0.3477047892 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7806298051        1.9069523994       -3.1860582831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66851 E=    -119.022575021279     steps=   94 RMS= 0.78787E-02 Markov E=    -120.412390859131     t=     4030.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66852 E=    -118.719821891079     steps=  143 RMS= 0.47618E-02 Markov E=    -120.412390859131     t=     4030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66853 E=    -119.909194946548     steps=   91 RMS= 0.66036E-02 Markov E=    -120.412390859131     t=     4030.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66854 E=    -120.059296956179     steps=  117 RMS= 0.65994E-02 Markov E=    -120.412390859131     t=     4030.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66855 E=    -119.323826268541     steps=   92 RMS= 0.69969E-02 Markov E=    -120.412390859131     t=     4030.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66856 E=    -119.776462132925     steps=  112 RMS= 0.65862E-02 Markov E=    -120.412390859131     t=     4030.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66857 E=    -119.912033808031     steps=   97 RMS= 0.59790E-02 Markov E=    -120.412390859131     t=     4030.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66858 E=    -118.967718526258     steps=   85 RMS= 0.53478E-02 Markov E=    -120.412390859131     t=     4030.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66859 E=    -119.634069459731     steps=   70 RMS= 0.76405E-02 Markov E=    -120.412390859131     t=     4030.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66860 E=    -119.244330718908     steps=   85 RMS= 0.74339E-02 Markov E=    -120.412390859131     t=     4030.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66861 E=    -119.827981865170     steps=   84 RMS= 0.79272E-02 Markov E=    -120.412390859131     t=     4030.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66862 E=    -120.149524350725     steps=  146 RMS= 0.63032E-02 Markov E=    -120.412390859131     t=     4031.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66863 E=    -118.411286932998     steps=   95 RMS= 0.79679E-02 Markov E=    -120.412390859131     t=     4031.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66864 E=    -119.038331495347     steps=   74 RMS= 0.71162E-02 Markov E=    -120.412390859131     t=     4031.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66865 E=    -120.428797612225     steps=   80 RMS= 0.54704E-02 Markov E=    -120.412390859131     t=     4031.1
guidesymopt> initial guidesym value for identity orientation=    -20.44329268    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60343015    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89392225     iterations=    11 aa     0.147315         2.19530        0.868759    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53034051     iterations=    10 aa     0.142432E-01    0.479015        -1.07164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43775924     iterations=    10 aa      2.69585        -1.09780       -0.660246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79576396     iterations=    26 aa     -1.87951        0.885995        0.629678    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89392225     iterations=    15 aa      2.24535       -0.245737        -1.02920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38443012     iterations=     8 aa      2.39645        -1.11128       -0.184973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73594514     iterations=    17 aa     -1.40513        -1.96632        -1.74301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45089080     iterations=     7 aa    -0.309534E-01   -0.891325        0.392483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80819187     iterations=     7 aa      2.27853        -1.76964         1.37101    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65771189     iterations=     8 aa      1.71039        0.836994        0.656899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65771189     iterations=    14 aa     -1.07299       -0.884316         1.20548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33735675     iterations=    22 aa      1.47544         1.23233       -0.965774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79576396     iterations=    10 aa      1.61085         1.87212        -1.51098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60343015     iterations=    15 aa    -0.749454         2.95110       -0.123365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45089080     iterations=     9 aa     0.545059         2.18910        0.998527E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65771189     iterations=    12 aa     0.802038        -2.04535        -1.52560    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73594514     iterations=    12 aa     -1.39918       -0.141252         1.46224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65771189     iterations=     7 aa    -0.903879         1.12860        -1.47427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62294130     iterations=    12 aa     0.857672        0.634462       -0.444165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60343015     iterations=     6 aa    -0.743451E-01   -0.159455        -2.78314    
guidesymopt> BEST orientation guidesym value     -20.89392225     for aa     0.1473147616         2.195302078        0.8687585104     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4287976     RMS=    0.5470368731E-02
guidesymcheck> mean and sd:         0.4724280399        0.3810258245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6538370367        1.6538370367       -3.5062276441
guidesymcheck> mean and sd:         0.4815078794        0.3712129201 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66866 E=    -120.423316518457     steps=   91 RMS= 0.73628E-02 Markov E=    -120.428797612225     t=     4031.2
guidesymopt> initial guidesym value for identity orientation=    -20.42078258    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59874535    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79311792     iterations=    15 aa      1.37218        0.647155         2.39417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29180751     iterations=     8 aa    -0.245326         1.50504         2.42109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37097453     iterations=    12 aa     -1.40020        -2.86291       -0.810973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44505601     iterations=     9 aa    -0.242035       -0.849594       -0.639985E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91759233     iterations=    12 aa    -0.480611         2.27303         1.15262    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.97833007     iterations=    11 aa      2.32205         1.25018         1.07759    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20956999     iterations=    11 aa     0.902265         1.01628         1.67429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24373710     iterations=    10 aa    -0.233898         2.02521         1.94523    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37097453     iterations=     8 aa      1.35578        -2.40369       -0.570598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72640517     iterations=    11 aa    -0.366569         1.27680       -0.913983    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79998706     iterations=     9 aa     -2.26894       -0.550523       -0.640555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39202509     iterations=     8 aa    -0.893359         1.15955       -0.847297    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68852929     iterations=     7 aa      1.84509       -0.307757         1.86080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44505601     iterations=    10 aa     0.227602E-01   -0.893086        0.501777    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.97833007     iterations=     9 aa    -0.919176       -0.130357         1.58505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79311792     iterations=     7 aa    -0.587547E-01    -1.19331        -1.19208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24373710     iterations=     9 aa    -0.733132        -1.51731         1.20061    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97833007     iterations=    11 aa      2.44450        0.536249        0.874009    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29180751     iterations=    10 aa     -1.25996        -1.69969        0.748813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79998706     iterations=     8 aa      1.09275        -2.31716         1.12174    
guidesymopt> BEST orientation guidesym value     -20.97833007     for aa    -0.9191761945       -0.1303572453         1.585047616     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4233165     RMS=    0.7362791129E-02
guidesymcheck> mean and sd:         0.4678377308        0.3607176116 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.6792930342        1.6792930342       -3.2432932461
       5        1.7636576560        1.7636576560       -3.2602659863
guidesymcheck> suggest replacing atom        5 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66867 E=     -119.3693133405 steps=   50 RMS= 0.64479E-02                               t=     4031.3
guidesymcheck> suggest replacing atom       32 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66868 E=     -119.7955226201 steps=   69 RMS= 0.48648E-02                               t=     4031.3
guidesymcheck> mean and sd:         0.4761219256        0.3393283521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6792930342        1.8007284744       -3.5734842555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66869 E=    -118.962747208499     steps=   77 RMS= 0.63456E-02 Markov E=    -120.423316518457     t=     4031.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66870 E=    -117.940114712862     steps=  102 RMS= 0.79769E-02 Markov E=    -120.423316518457     t=     4031.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66871 E=    -120.225157769704     steps=  156 RMS= 0.54519E-02 Markov E=    -120.423316518457     t=     4031.5
guidesymopt> initial guidesym value for identity orientation=    -19.87040310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64225698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08387481     iterations=    14 aa    -0.396682         1.65652        0.829568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89499501     iterations=    12 aa     -1.31985        -1.35817       -0.889327    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39812303     iterations=     9 aa    -0.782116        -1.21524        -2.47946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25298928     iterations=    16 aa     0.994821        -1.88849        -1.26107    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20326275     iterations=     9 aa     -1.25852        0.399687         1.47464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63027541     iterations=    15 aa    -0.410411         1.18341         1.80976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24806511     iterations=    11 aa     -1.20626         1.54119        -1.82287    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06147170     iterations=    13 aa     -1.77908        0.526156        0.783933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63027541     iterations=    10 aa     -1.60518         2.57350        -1.68925    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97470014     iterations=    14 aa     -1.03215        -2.43931         1.13572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03075621     iterations=    14 aa     0.840932        -1.18300         1.64621    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64225698     iterations=    10 aa    -0.527606        -2.00896        0.366741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39812303     iterations=    10 aa     0.325320        -1.04351       -0.975856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47781386     iterations=    10 aa     -1.12147        -2.55516        -1.03114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05315490     iterations=     8 aa     0.187725E-01     2.83710       -0.440630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97470014     iterations=     8 aa     -2.25067       -0.541639        0.325464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39812303     iterations=    11 aa     0.566297       -0.892656       -0.501624    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47781386     iterations=    11 aa      2.22573         1.63613         1.00714    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64225698     iterations=    12 aa      1.78555        -1.76348         1.47447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47781386     iterations=    17 aa     -1.24286        -2.52650        -1.05040    
guidesymopt> BEST orientation guidesym value     -20.64225698     for aa      1.287219229       -0.3539922631E-01    -1.846963800     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2251578     RMS=    0.5451887116E-02
guidesymcheck> mean and sd:         0.4784766350        0.4068558160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.3449623450        2.3449623450       -3.8036347684
guidesymcheck> mean and sd:         0.4732948254        0.3598977252 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7804938569        2.8140465795       -3.2927242324
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66872 E=    -120.184942947010     steps=   99 RMS= 0.64836E-02 Markov E=    -120.225157769704     t=     4031.6
guidesymopt> initial guidesym value for identity orientation=    -19.58677138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15175896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15175896     iterations=    15 aa     0.752803       -0.784586       -0.716034    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46209210     iterations=    10 aa     0.439821         2.20772        0.490580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83632909     iterations=     9 aa     -2.11062        0.866260         1.00902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08157537     iterations=     9 aa      2.84077       -0.977518       -0.536871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73788966     iterations=     9 aa     0.812542E-01    0.265352         1.69710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45839740     iterations=    17 aa      2.28503        -1.44596         1.65801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75270373     iterations=     9 aa      2.74618         1.63026       -0.693799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15175896     iterations=    13 aa     0.550235         1.56005         2.81233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12264532     iterations=    11 aa    -0.965475        0.194837        0.695989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12264532     iterations=     9 aa      1.68868        -1.38042       -0.122780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15175896     iterations=    19 aa     -1.02236         1.93318       -0.801840    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08157537     iterations=    15 aa    -0.422749       -0.227395E-01    -1.84792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02775497     iterations=    13 aa     0.538744         1.62107       -0.707256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98208212     iterations=     8 aa     0.978068         1.07640        -1.95142    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46209210     iterations=    18 aa     -2.98483        0.902010         1.47971    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46209210     iterations=    15 aa     -1.52725         2.09226         1.25082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15175896     iterations=    10 aa     0.385497        -1.11699        -1.48489    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.46209210     iterations=    16 aa      1.11548         1.90680        0.126339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82475419     iterations=     6 aa     -1.99880       -0.536939E-01   -0.330048    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.46209210     iterations=     9 aa    -0.958313       -0.280907        -1.18536    
guidesymopt> BEST orientation guidesym value     -20.46209210     for aa     -1.527253576         2.092261372         1.250821472     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1849429     RMS=    0.6483644203E-02
guidesymcheck> mean and sd:         0.4856740891        0.3441128087 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.7968608892        1.7968608892       -3.3449290183
guidesymcheck> mean and sd:         0.4992603008        0.3584408158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6521498262        2.6300064336       -3.8344335717
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66873 E=    -119.741475878181     steps=  125 RMS= 0.70184E-02 Markov E=    -120.184942947010     t=     4031.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66874 E=    -120.014654461572     steps=  143 RMS= 0.72751E-02 Markov E=    -120.184942947010     t=     4031.8
guidesymopt> initial guidesym value for identity orientation=    -19.94004184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19533413    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43569656     iterations=    20 aa     0.838373        0.476803       -0.504476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94602709     iterations=     7 aa    -0.627606         1.94223         1.55782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19533413     iterations=     9 aa      2.52607        0.115401        0.513551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86598361     iterations=     8 aa     -2.25493         1.86958       -0.314137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12834046     iterations=    11 aa    -0.560590        -1.50496       -0.228589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24133378     iterations=    12 aa     0.747537       -0.245014        0.993115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36316244     iterations=    16 aa      1.20230        0.433079         2.12385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36316244     iterations=    12 aa    -0.393086        -1.15143        -1.89737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19809727     iterations=     8 aa    -0.667352        -2.60677        -1.06908    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91258799     iterations=    10 aa      1.00890        -1.34424        -1.20458    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90841911     iterations=     8 aa      1.06787        -1.87508        -1.76736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19159766     iterations=     9 aa    -0.337871        -1.79300        -1.45464    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.43569656     iterations=     9 aa    -0.818537         1.06275         2.57465    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24133378     iterations=    17 aa    -0.565537E-01   -0.833647        -1.51582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36316244     iterations=    12 aa    -0.191852E-01     2.24347       -0.825166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19809727     iterations=     9 aa    -0.797406        0.154986        0.722580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36316244     iterations=     8 aa    -0.730290        -1.12454        -2.31631    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99372394     iterations=    13 aa     0.228180        0.863605        0.927159E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12371882     iterations=     8 aa      1.66863        0.709983        0.541780    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87663463     iterations=     9 aa      1.64519        -2.25768       -0.663720    
guidesymopt> BEST orientation guidesym value     -20.43569656     for aa     0.8383729194        0.4768033862       -0.5044758972     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0146545     RMS=    0.7275117524E-02
guidesymcheck> mean and sd:         0.5225479157        0.4335424274 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.8734089601        2.8734089601       -3.2853007525
guidesymcheck> mean and sd:         0.5060772043        0.3495087112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5739939944        4.4474029545       -3.2853007525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66875 E=    -119.330396498127     steps=   97 RMS= 0.58490E-02 Markov E=    -120.014654461572     t=     4031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66876 E=    -119.527867555792     steps=   71 RMS= 0.48165E-02 Markov E=    -120.014654461572     t=     4031.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66877 E=    -119.603936994234     steps=  134 RMS= 0.73062E-02 Markov E=    -120.014654461572     t=     4032.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66878 E=    -119.860726164290     steps=   71 RMS= 0.58161E-02 Markov E=    -120.014654461572     t=     4032.0
guidesymopt> initial guidesym value for identity orientation=    -20.02675055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75377508    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01778847     iterations=    10 aa     0.675194E-01     1.02957         1.26927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06168016     iterations=     7 aa     -1.91202        -1.39941       -0.830709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55186854     iterations=    21 aa     -1.29601       -0.227493         1.66204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11372865     iterations=    11 aa    -0.767869        0.604011        -1.20654    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82389578     iterations=    10 aa      2.27837        0.220532E-01   -0.623724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30209847     iterations=     8 aa    -0.877897E-02    0.230695       -0.339447    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82389578     iterations=     5 aa    -0.762278       -0.545512        0.741311E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31014306     iterations=    16 aa     0.133264        -2.65020        -2.13878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37480000     iterations=    23 aa    -0.977776        -1.43388       -0.808116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51205477     iterations=     6 aa     0.170723       -0.971874        -1.30792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55186854     iterations=    20 aa     -1.30959       -0.417375         1.88716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11372865     iterations=    10 aa    -0.912612       -0.459482E-01    0.120869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51205477     iterations=    11 aa     0.829678       -0.397047        0.452850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46340284     iterations=     7 aa     -2.56458        0.318625E-01    0.893469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27881576     iterations=    10 aa    -0.660921         1.96125         1.55553    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38183045     iterations=     9 aa    -0.159661        0.773032        -1.59145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37480000     iterations=    15 aa    -0.669323        -1.55891       -0.522603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82389578     iterations=    10 aa    -0.919974        0.848642        -2.39916    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37259317     iterations=     8 aa     -2.98861       -0.366430        -1.32637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37480000     iterations=    12 aa     -1.53204        -1.06036        -1.32904    
guidesymopt> BEST orientation guidesym value     -21.01778847     for aa     0.6751941302E-01     1.029565281         1.269267606     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8607262     RMS=    0.5816076078E-02
guidesymcheck> mean and sd:         0.4572176915        0.4306473093 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        2.0372811213        2.0372811213       -3.4635061705
      23        2.5640512005        2.5640512005       -3.6819547162
guidesymcheck> suggest replacing atom       23 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66879 E=     -118.6678731247 steps=   68 RMS= 0.70843E-02                               t=     4032.1
guidesymcheck> suggest replacing atom       26 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66880 E=     -119.8271905973 steps=   74 RMS= 0.69552E-02                               t=     4032.1
guidesymcheck> mean and sd:         0.4505752055        0.3675519397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.8573871981        4.4214383986       -3.6293116803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66881 E=    -119.855828338339     steps=   78 RMS= 0.73534E-02 Markov E=    -119.860726164290     t=     4032.2
guidesymopt> initial guidesym value for identity orientation=    -20.34683270    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53900600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50259055     iterations=     6 aa    -0.273659        0.429136        0.438253    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48510566     iterations=     9 aa     0.274369       -0.816220E-01     3.11591    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57935910     iterations=    12 aa     -2.25005        -2.17469       -0.369172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37435932     iterations=     7 aa     0.405073       -0.585825        -2.56439    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77343362     iterations=    11 aa    -0.828511       -0.690601        -2.96751    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86657664     iterations=     9 aa     -2.14776         2.13230         1.20419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32468917     iterations=     9 aa    -0.950900        -1.35092        0.252670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53900600     iterations=     9 aa      1.92988        0.229313        -2.21548    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65665669     iterations=    17 aa      1.37500        0.495823        0.441464    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00456165     iterations=    13 aa    -0.704531       -0.637609        0.268400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76299863     iterations=    22 aa     0.158026         2.42793       -0.972598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65665669     iterations=     9 aa      1.11877        -1.16874        -1.41619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81256035     iterations=     9 aa     0.342349E-02     1.00713        -1.20420    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12870602     iterations=    10 aa    -0.784090         1.05522         2.52062    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12870602     iterations=    11 aa     -1.76267         2.34518        -1.48863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81332779     iterations=    20 aa      2.61349         1.38316        -1.41758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81332779     iterations=    24 aa     -2.30819        0.472844        0.757571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67242880     iterations=     8 aa      1.14900         1.85812       -0.178132E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65665669     iterations=    10 aa     -1.69619        0.937570E-01   -0.196463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48510566     iterations=     7 aa    -0.271011        0.639774E-01    -3.02720    
guidesymopt> BEST orientation guidesym value     -21.12870602     for aa    -0.7840897242         1.055218796         2.520622091     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8558283     RMS=    0.7353392022E-02
guidesymcheck> mean and sd:         0.4410858768        0.3598751207 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.2078373274        2.2078373274       -3.6007070747
guidesymcheck> mean and sd:         0.4058029588        0.2736004329 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4138872055        3.6217245328       -3.6007070747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66882 E=    -119.810683056477     steps=  161 RMS= 0.65750E-02 Markov E=    -119.855828338339     t=     4032.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66883 E=    -119.380377956012     steps=  176 RMS= 0.76480E-02 Markov E=    -119.855828338339     t=     4032.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66884 E=    -120.006280231207     steps=   85 RMS= 0.72987E-02 Markov E=    -119.855828338339     t=     4032.4
guidesymopt> initial guidesym value for identity orientation=    -20.42143172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58807116    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13126467     iterations=     8 aa    -0.336485        0.948541         2.02068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.04376925     iterations=    17 aa      2.29613       -0.660321       -0.919016    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74885608     iterations=    11 aa     0.736503        -1.68118        -1.92345    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73323598     iterations=    10 aa     -1.15481        -2.71515       -0.274274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95940866     iterations=    17 aa    -0.862259        0.377269        0.849343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44371232     iterations=     7 aa    -0.185391        -1.95996        -1.73186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04376925     iterations=    11 aa     -1.00021        0.459976        -1.88081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67621690     iterations=    17 aa     0.276846E-01     1.43837       -0.147817    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65650283     iterations=    11 aa     0.388576        -1.49969        0.303681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34909801     iterations=     9 aa    -0.716246        -1.89168       -0.194570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44371232     iterations=    10 aa    -0.189841         1.72912        -1.52817    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.06106303     iterations=     9 aa      2.08727       -0.274343        0.765144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74885608     iterations=    10 aa     0.982306        -1.41079        -1.64825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82676943     iterations=    13 aa    -0.859120       -0.671913        -3.08571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67621690     iterations=    16 aa      1.27306         1.03483        -1.53590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93712060     iterations=    20 aa     -1.75522        -2.59927         1.42323    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74885608     iterations=    16 aa    -0.974916         1.73754        -1.63853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04376925     iterations=    14 aa     0.212843         2.38398        0.928490    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82676943     iterations=    10 aa     0.725706       -0.105981         1.32798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73323598     iterations=    12 aa     -1.47108        -2.58035       -0.305122    
guidesymopt> BEST orientation guidesym value     -21.13126467     for aa    -0.3364853550        0.9485413985         2.020677393     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0062802     RMS=    0.7298737002E-02
guidesymcheck> mean and sd:         0.4582046101        0.3528131819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5358109916        1.5358109916       -2.7897752511
guidesymcheck> mean and sd:         0.4527825489        0.3656622215 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5916721132        1.8954685454       -3.7619873587
      40        1.6291159507        1.7413887302       -3.6537267706
guidesymcheck> suggest replacing atom       40 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66885 E=     -119.1115861192 steps=  118 RMS= 0.65136E-02                               t=     4032.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66886 E=     -118.0847996241 steps=   46 RMS= 0.70553E-02                               t=     4032.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66887 E=    -119.087147389436     steps=  122 RMS= 0.78293E-02 Markov E=    -120.006280231207     t=     4032.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66888 E=    -119.151343371239     steps=   90 RMS= 0.77543E-02 Markov E=    -120.006280231207     t=     4032.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66889 E=    -119.866730534582     steps=   89 RMS= 0.63351E-02 Markov E=    -120.006280231207     t=     4032.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66890 E=    -119.898059567009     steps=  109 RMS= 0.67708E-02 Markov E=    -120.006280231207     t=     4032.8
guidesymopt> initial guidesym value for identity orientation=    -20.55219723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67449158    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81862796     iterations=     9 aa     -2.53981       -0.417847        0.980299    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03201786     iterations=    10 aa     0.542377         2.35629        0.823892    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55837026     iterations=    13 aa      1.94731       -0.932006         1.84565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81882901     iterations=    12 aa     0.515466         2.21692        0.588581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46174001     iterations=    10 aa     -1.23115       -0.580389       -0.505147    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03201786     iterations=     7 aa      2.29771        0.223738       -0.449214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82794188     iterations=    13 aa     -2.24383        0.360456        0.477229    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15783702     iterations=     9 aa     -1.66906        -1.31014       -0.139405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57981929     iterations=    13 aa     -1.46559         2.70819       -0.309436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81882901     iterations=    11 aa    -0.594044       -0.718698        0.144757    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76903479     iterations=     5 aa     0.661026       -0.204742         1.01851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64262668     iterations=    14 aa     0.943925        -1.18961        -1.02020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64262668     iterations=    10 aa     -1.67221        0.343059        0.105439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55764998     iterations=    13 aa    -0.763813         1.65481         1.83697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03201786     iterations=    12 aa     0.196475E-01    -1.05044         1.96537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55837026     iterations=    14 aa     0.793654         1.23376       -0.580422    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15783702     iterations=    12 aa    -0.120540         1.15347         1.60844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57981929     iterations=     7 aa     0.111502        0.200066         1.58596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68154453     iterations=    20 aa     0.865963         1.54648         1.66712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55837026     iterations=     5 aa     -1.91989        0.572481         2.27588    
guidesymopt> BEST orientation guidesym value     -21.15783702     for aa     -1.669064409        -1.310138903       -0.1394046071     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8980596     RMS=    0.6770830143E-02
guidesymcheck> mean and sd:         0.4146121711        0.3174766802 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.8539182390        1.8539182390       -3.7546757878
guidesymcheck> mean and sd:         0.4284240396        0.3354849441 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.0497023555        3.9036205944       -3.7546757878
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66891 E=    -119.432364052624     steps=  149 RMS= 0.76224E-02 Markov E=    -119.898059567009     t=     4032.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66892 E=    -120.082282520328     steps=  115 RMS= 0.55003E-02 Markov E=    -119.898059567009     t=     4033.0
guidesymopt> initial guidesym value for identity orientation=    -20.89410721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27372976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81829301     iterations=     9 aa     -2.20642         1.86541       -0.132147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.26959810     iterations=    18 aa      2.18169        0.882056         1.32053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94613816     iterations=    10 aa      1.57808         1.09924        -1.34579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00045189     iterations=     9 aa    -0.163602       -0.803311        -1.91847    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.63437852     iterations=    14 aa     -1.23083        -1.77486        0.187443    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.63437852     iterations=    17 aa      1.10776       -0.596229E-01    -1.55680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81089715     iterations=     7 aa     0.919576         2.00249       -0.866035    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.63437852     iterations=    13 aa     -1.65765        -1.37953       -0.125663    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80490460     iterations=     8 aa    -0.515732         1.96452        0.866048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27372976     iterations=    17 aa     0.894745        -1.13021         2.76236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.27372976     iterations=    13 aa    -0.594253       -0.766173        0.418139    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.63437852     iterations=    15 aa     -2.11020         1.65924        -1.43756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94613816     iterations=    13 aa     0.843690         1.54948       -0.700166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74165712     iterations=    18 aa      1.50484        0.804271        -2.06701    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.63437852     iterations=    10 aa      1.02277        0.212467        -1.09202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70430258     iterations=     8 aa      1.41961        0.590208       -0.699140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00526408     iterations=    13 aa    -0.827698         2.08760       -0.672250    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63437852     iterations=    12 aa     -2.33906        0.321665        -1.02581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27372976     iterations=    13 aa     0.944114        -1.12170         2.80953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.27372976     iterations=    14 aa    -0.477048       -0.860515        0.700222    
guidesymopt> BEST orientation guidesym value     -21.63437852     for aa     -1.657647377        -1.379534522       -0.1256632409     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0822825     RMS=    0.5500332335E-02
guidesymcheck> mean and sd:         0.3459587427        0.2614416446 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.2420190308        1.2420190308       -3.2459725849
guidesymcheck> mean and sd:         0.3832793639        0.3442680255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6299177007        1.7694564190       -3.7406654286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66893 E=    -119.776123561032     steps=   75 RMS= 0.66142E-02 Markov E=    -120.082282520328     t=     4033.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66894 E=    -119.978797868549     steps=  165 RMS= 0.77712E-02 Markov E=    -120.082282520328     t=     4033.2
guidesymopt> initial guidesym value for identity orientation=    -20.91471498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.18208409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08626543     iterations=     7 aa    -0.620691       -0.590015E-01   -0.886007    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67854915     iterations=    13 aa     0.717371E-01    0.270849        0.276060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03356174     iterations=    10 aa      1.96071       -0.574464        0.614490    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67854915     iterations=    13 aa     0.371679       -0.436328E-01    -2.55799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01828843     iterations=    15 aa     -1.30469        0.898687         1.22077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11044721     iterations=    10 aa      1.78360         1.53278       -0.145874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13464680     iterations=     7 aa      2.17996        0.421269        0.879489    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06188097     iterations=    10 aa    -0.142228        -1.18649        -1.43458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11357588     iterations=    11 aa    -0.512240         1.19347        -1.13262    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.18208409     iterations=    17 aa     0.754425        0.593093       -0.281277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67854915     iterations=     8 aa    -0.158005        0.280308         1.80894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89346696     iterations=     8 aa     0.713107E-01    -2.10970         2.06169    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06362265     iterations=    11 aa     0.150692         2.36659        0.943492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.07079778     iterations=     9 aa    -0.150598E-01     2.30584         1.14746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79688424     iterations=    12 aa     -1.87685       -0.395043       -0.328413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08626543     iterations=    11 aa     0.452721        -3.21917       -0.925410    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.18208409     iterations=    18 aa     0.596285        0.748666        0.146695    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.18208409     iterations=    16 aa     0.769587        0.575293       -0.326114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89346696     iterations=     7 aa    -0.699382        -1.68311         1.51870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01828843     iterations=    12 aa     0.847698         1.34273        -1.23712    
guidesymopt> BEST orientation guidesym value     -22.18208409     for aa     -2.375117199        0.6566269779        -1.131203029     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9787979     RMS=    0.7771170404E-02
guidesymcheck> mean and sd:         0.2904590815        0.2585920922 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3034963811        0.2874468642 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66895 E=    -119.029102648453     steps=  117 RMS= 0.73876E-02 Markov E=    -119.978797868549     t=     4033.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66896 E=    -120.151571147682     steps=   93 RMS= 0.75266E-02 Markov E=    -119.978797868549     t=     4033.3
guidesymopt> initial guidesym value for identity orientation=    -20.75021340    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.93866750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.05868520     iterations=     9 aa     -1.60551         1.36617        0.237510    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.93866750     iterations=    11 aa    -0.603978         1.05640         2.28883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.05241575     iterations=    11 aa     -2.11727        -1.72154         1.05711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72545314     iterations=     9 aa     -1.34652       -0.962335        -1.63950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.05241575     iterations=    16 aa     -2.45028       -0.136438E-01    0.562008    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00493650     iterations=     6 aa     -1.69014        -1.86022        0.151902    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.93866750     iterations=    13 aa     0.307340        0.913443        0.772259    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.93866750     iterations=    17 aa     0.181480        0.967872         1.02801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94813871     iterations=     9 aa    -0.557725       -0.589836        0.324877E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97632218     iterations=     7 aa     -1.04916        0.332771        0.493852    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.05984997     iterations=    10 aa     0.708105        -1.94223       -0.559951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98795436     iterations=    21 aa     0.675072        -1.93777       -0.934416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82151590     iterations=    13 aa    -0.639730         2.06709        -2.06977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.02173637     iterations=    29 aa      2.05766        -1.57893        -1.23303    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.93866750     iterations=    18 aa    -0.597955E-01     1.03660         1.47075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.05984997     iterations=    21 aa     0.941535        -1.81456       -0.400272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.05868520     iterations=     7 aa     0.475813         2.23155        -1.00833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94776698     iterations=     7 aa     0.879918         1.34899        -1.27236    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.93866750     iterations=    23 aa    -0.809864         1.02293         2.54366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05842143     iterations=     7 aa    -0.843695E-01   -0.217324         2.73186    
guidesymopt> BEST orientation guidesym value     -21.93866750     for aa    -0.5979553072E-01     1.036601350         1.470750576     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1515711     RMS=    0.7526577186E-02
guidesymcheck> mean and sd:         0.3463664435        0.3069046144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.3092118534        1.3092118534       -3.0651368159
guidesymcheck> mean and sd:         0.3355707804        0.2835130822 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66897 E=    -119.711388695790     steps=  118 RMS= 0.72845E-02 Markov E=    -120.151571147682     t=     4033.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66898 E=    -118.854639070464     steps=  108 RMS= 0.74029E-02 Markov E=    -120.151571147682     t=     4033.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66899 E=    -117.714991535944     steps=  145 RMS= 0.77619E-02 Markov E=    -120.151571147682     t=     4033.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66900 E=    -119.904310947086     steps=   85 RMS= 0.75815E-02 Markov E=    -120.151571147682     t=     4033.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66901 E=    -120.092204830124     steps=   91 RMS= 0.60216E-02 Markov E=    -120.151571147682     t=     4033.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66902 E=    -119.867488105230     steps=  148 RMS= 0.69931E-02 Markov E=    -120.151571147682     t=     4033.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66903 E=    -119.690708798743     steps=   67 RMS= 0.55343E-02 Markov E=    -120.151571147682     t=     4033.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66904 E=    -120.149830692699     steps=   77 RMS= 0.67275E-02 Markov E=    -120.151571147682     t=     4033.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66905 E=    -119.590170415399     steps=  105 RMS= 0.68693E-02 Markov E=    -120.149830692699     t=     4033.9
guidesymopt> initial guidesym value for identity orientation=    -20.49338285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31842704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54914659     iterations=    11 aa    -0.608358         1.18560         1.14856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23231557     iterations=    10 aa      1.25889        0.161668        0.405764    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31842704     iterations=    14 aa     0.248741       -0.993436       -0.821089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64798686     iterations=    10 aa      1.08779       -0.299088         1.80765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69245167     iterations=    16 aa     0.909953         1.26016        -2.43477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54914659     iterations=    13 aa      1.47425        -1.52397         1.25088    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31842704     iterations=    10 aa     0.345465         2.28965       -0.936846    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54353201     iterations=    10 aa     -1.86357         2.20704        -1.49724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53132909     iterations=     8 aa     0.564086         1.74649         1.67685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70320849     iterations=    14 aa     -1.17065         2.16181       -0.411626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84593951     iterations=    11 aa     0.190340        -1.25075         1.83262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48769137     iterations=     8 aa      1.45118        -1.19104         1.42293    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65833009     iterations=     9 aa      1.07273         2.94249        0.272677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39068091     iterations=    14 aa      1.32869         1.44250        -1.50205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53466110     iterations=    11 aa    -0.288959        -1.30667         1.58788    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.54353201     iterations=    15 aa     -2.37596        0.462988        -1.07362    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63140277     iterations=     8 aa     -2.38938        0.726614        -1.58198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56411398     iterations=    11 aa      2.27068        0.148696        0.529946    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53132909     iterations=     8 aa    -0.220898         2.13446         2.19274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54914659     iterations=    18 aa    -0.640775         1.17616         1.19029    
guidesymopt> BEST orientation guidesym value     -21.54353201     for aa     -1.863570519         2.207037282        -1.497240079     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5901704     RMS=    0.6869313858E-02
guidesymcheck> mean and sd:         0.3512773864        0.3077830701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3577007678        0.3174328093 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66906 E=    -120.322557381191     steps=  174 RMS= 0.76999E-02 Markov E=    -119.590170415399     t=     4034.0
guidesymopt> initial guidesym value for identity orientation=    -20.58018547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86766552    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98062740     iterations=    13 aa      1.11216         2.21491        -1.25641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57456865     iterations=     9 aa    -0.898811         1.10871       -0.938649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79760801     iterations=    11 aa      1.80234         1.17062       -0.367170    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69539595     iterations=    17 aa      3.08640        -1.00393        0.151135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73104484     iterations=     9 aa      1.92712        0.996186        -1.94263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86751683     iterations=    27 aa     0.675953        0.742162         2.54116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74398604     iterations=     8 aa     -1.16772       -0.220184         1.37049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69539595     iterations=     8 aa     0.145952       -0.615557E-01    -1.59215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86766552     iterations=    10 aa      1.49255         1.29980        0.160636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74398604     iterations=     9 aa    -0.883737        0.628652       -0.659879E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81109107     iterations=     8 aa    -0.719399         1.07403        -2.87298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44398438     iterations=     6 aa     -1.62728       -0.189957E-01    -1.39717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69539595     iterations=     9 aa    -0.462356        -3.02658        0.185839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46965547     iterations=     7 aa      1.89794        -1.32225         1.54014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86766552     iterations=    10 aa    -0.355769        -1.20214         1.21018    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98062740     iterations=     9 aa     0.294538       -0.987484       -0.785480    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81109107     iterations=    13 aa    -0.710719         2.55194         1.13015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68043578     iterations=     7 aa     -1.11176       -0.312649         2.59996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79760801     iterations=     8 aa      1.61520         1.39455       -0.207929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65657998     iterations=    11 aa     -1.03737         1.52909        -1.61558    
guidesymopt> BEST orientation guidesym value     -20.98062740     for aa     0.2945376798       -0.9874835892       -0.7854800232     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3225574     RMS=    0.7699910546E-02
guidesymcheck> mean and sd:         0.4846687804        0.3332063238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6469443079        1.6469443079       -3.8824440276
guidesymcheck> mean and sd:         0.4622174844        0.2931712811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66907 E=    -119.438235681606     steps=   99 RMS= 0.78064E-02 Markov E=    -120.322557381191     t=     4034.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66908 E=    -120.122780133969     steps=   94 RMS= 0.74099E-02 Markov E=    -120.322557381191     t=     4034.2
guidesymopt> initial guidesym value for identity orientation=    -20.47337738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73970907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54692868     iterations=    16 aa     -1.68505        -1.71458        -1.54570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85831509     iterations=    15 aa     0.750303        0.702476         2.80108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73700627     iterations=     8 aa      2.12113       -0.230321         1.99261    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91896972     iterations=    22 aa     0.594776         1.29625        -2.19985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58659765     iterations=    13 aa     -1.07591       -0.258186         2.50667    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.20445408     iterations=    13 aa    -0.580325        -1.17008        -2.07892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85044567     iterations=    13 aa    -0.299673       -0.855498         1.17449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91896972     iterations=    17 aa      2.17894        0.111419        0.956128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85044567     iterations=    11 aa    -0.814811       -0.279411       -0.517761    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91896972     iterations=    24 aa     0.808081        -1.91465       -0.540421    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.27333810     iterations=    15 aa    -0.602360        -2.15808        0.527001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29580183     iterations=     9 aa      1.28006         2.12147         1.17822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73700627     iterations=    12 aa      1.43500        -1.08777         1.30057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84723937     iterations=    10 aa      1.76748        0.792952       -0.258312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46123665     iterations=    15 aa     -1.01225         1.75971         1.73718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58659765     iterations=    10 aa      1.10748        -2.04804        0.414023E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58659765     iterations=     7 aa     0.495496E-01    -2.36799       -0.428679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20445408     iterations=     6 aa     -2.29681       -0.881255         1.34019    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.27333810     iterations=     8 aa    -0.788694         1.04643         2.50146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60718969     iterations=     7 aa    -0.250823E-01    -1.40374        -1.73588    
guidesymopt> BEST orientation guidesym value     -22.27333810     for aa    -0.7886937867         1.046432094         2.501458072     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1227801     RMS=    0.7409888465E-02
guidesymcheck> mean and sd:         0.2597746616        0.3020509148 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.2444181406        1.2444181406       -3.3508675152
      46        1.4683301581        1.4683301581       -2.3056633382
guidesymcheck> suggest replacing atom       46 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66909 E=     -119.9044059680 steps=   86 RMS= 0.77545E-02                               t=     4034.3
guidesymcheck> suggest replacing atom        2 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66910 E=     -120.2298404858 steps=   87 RMS= 0.74630E-02                               t=     4034.3
guidesymcheck> mean and sd:         0.2298075324        0.2252331464 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.0758598601        2.5441900182       -2.1805437626
guidesymcheck> new minimum improves the energy from     -120.1227801     to     -120.2298405    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66911 E=    -119.601335842486     steps=  123 RMS= 0.63672E-02 Markov E=    -120.229840485829     t=     4034.4
guidesymopt> initial guidesym value for identity orientation=    -20.54687443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14328201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63774618     iterations=     8 aa     -1.01611        0.220818E-01     2.10178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08789130     iterations=    23 aa     0.642455E-01   -0.873026       -0.953518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89047006     iterations=     9 aa      1.41268         2.59429       -0.685864E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72702171     iterations=    12 aa      1.88132         1.28366       -0.256588    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72702171     iterations=    17 aa     -2.56195         1.55132         1.38062    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86123661     iterations=     9 aa      2.89548       -0.675942       -0.154594E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62454271     iterations=    17 aa      1.07986         1.42521        -1.15635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63774618     iterations=     6 aa      1.22776        -1.97054        0.137671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89047006     iterations=    10 aa     0.428167E-01   -0.198639         1.36823    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00330236     iterations=    15 aa    -0.866712        -2.45972        0.689623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86123661     iterations=     6 aa    -0.122298        0.134209        -1.32476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58648271     iterations=     8 aa     -1.24597        -1.64447         1.57722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58648271     iterations=    12 aa     -1.75574       -0.210579        0.491688    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.34265111     iterations=    10 aa    -0.533116        -2.19467        0.587902    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58648271     iterations=    10 aa     -1.62259       -0.928855         1.05764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58890627     iterations=    11 aa    -0.575318        -1.39758        0.537441    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72150315     iterations=     7 aa    -0.255728        -2.04129         1.94104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60711173     iterations=    12 aa      1.01968        0.591148         1.44887    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.34265111     iterations=    12 aa     0.955900        0.261011       -0.982720    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01272246     iterations=    20 aa     0.652967         1.99575        0.802166    
guidesymopt> BEST orientation guidesym value     -22.34265111     for aa    -0.5331161820        -2.194666268        0.5879021777     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2298405     RMS=    0.6367173540E-02
guidesymcheck> mean and sd:         0.2643094766        0.2916231722 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2780212719        0.3120094223 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.2351070213        1.3322169642       -3.7205651435
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66912 E=    -120.105693138550     steps=   61 RMS= 0.71489E-02 Markov E=    -120.229840485829     t=     4034.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66913 E=    -119.888426533756     steps=   61 RMS= 0.68389E-02 Markov E=    -120.229840485829     t=     4034.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66914 E=    -120.232981000017     steps=  111 RMS= 0.71603E-02 Markov E=    -120.229840485829     t=     4034.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.56019708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13877228    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85575555     iterations=    15 aa     0.546277E-01    0.263931        -3.11716    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12795866     iterations=    11 aa    -0.284304       -0.920149        -1.64654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02488997     iterations=    11 aa     -1.21194        0.636864        -1.91821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91286845     iterations=    20 aa     0.255031       -0.146252         2.86012    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.36952116     iterations=    10 aa     0.828880        0.490741       -0.486409    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93611136     iterations=    14 aa    -0.803002        0.491761        0.220161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93611136     iterations=    11 aa      1.94417         1.86806         1.35597    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13877228     iterations=    13 aa    -0.619974        -1.15329        -2.06446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54188293     iterations=    12 aa    -0.741764         2.42190        -1.11854    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.36952116     iterations=    12 aa     0.621096        0.723373        0.116558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53744702     iterations=    13 aa     0.570733E-01    0.137205         1.50552    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.36952116     iterations=     9 aa     0.900729        -2.32828         1.17155    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93611136     iterations=    11 aa     0.720743        -2.16152       -0.634381    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.36952116     iterations=    15 aa    -0.235440         3.50576        -1.34984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46101031     iterations=    14 aa    -0.837946E-01    -1.76170         1.33881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63977285     iterations=    18 aa      1.16942        -1.30034        0.830983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53060768     iterations=    12 aa    -0.640466        -2.26065        -2.02808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13877228     iterations=    12 aa     -1.32085         1.61526        0.172290E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.13877228     iterations=    21 aa      1.27355        0.639850         2.39471    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88622740     iterations=    10 aa     0.601228         1.38835        -2.38224    
guidesymopt> BEST orientation guidesym value     -22.36952116     for aa     0.8288804795        0.4907410388       -0.4864085598     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2329810     RMS=    0.7160276071E-02
guidesymcheck> mean and sd:         0.2718361519        0.3045352698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2656007162        0.2970969641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.2039303221        1.4880109987       -3.1581688143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66915 E=    -120.572012708459     steps=  135 RMS= 0.74883E-02 Markov E=    -120.232981000017     t=     4034.7
guidesymopt> initial guidesym value for identity orientation=    -20.48439054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02211073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75976182     iterations=     8 aa    -0.976182       -0.824330        -2.27793    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.19497920     iterations=    24 aa     -2.29740         1.13476        -1.26881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84965032     iterations=    22 aa      1.31232        -1.78762       -0.380876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59713050     iterations=     8 aa    -0.257814       -0.231792        0.274947    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.19497920     iterations=    18 aa     -1.46414        -1.61907        0.379844E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47563334     iterations=     7 aa    -0.572845        -1.83879         2.05216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75976182     iterations=    10 aa      1.04843       -0.345008         1.55256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84965032     iterations=    15 aa      1.28762        -1.80829       -0.396816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.88543300     iterations=    17 aa     0.881543       -0.158846         1.85461    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89008232     iterations=    11 aa     0.616964       -0.680756        0.842120E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46359819     iterations=    11 aa     -1.46537        0.463151        -2.37391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47698622     iterations=    14 aa     -3.08929        0.429586E-01   -0.179429    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75976182     iterations=     7 aa     0.930160       -0.501745         1.23527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48610852     iterations=     7 aa     0.607798         1.54422        0.298075E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47563334     iterations=     8 aa     0.160121        -2.17098        -1.96930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32628327     iterations=    11 aa     0.564709       -0.271392        0.234200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84965032     iterations=    20 aa     0.110779E-01     1.10969        -1.79627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50614292     iterations=    10 aa      1.28201        0.907792        0.591962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59713050     iterations=     7 aa    -0.169934       -0.316678        0.959714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50614292     iterations=     7 aa     -1.06065        -1.32428         1.00126    
guidesymopt> BEST orientation guidesym value     -22.19497920     for aa     -2.297404249         1.134761415        -1.268813050     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5720127     RMS=    0.7488252859E-02
guidesymcheck> mean and sd:         0.2825636668        0.3158919630 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2940581335        0.3326727969 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66916 E=    -119.960223323318     steps=  127 RMS= 0.76243E-02 Markov E=    -120.572012708459     t=     4034.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66917 E=    -120.571731580027     steps=   66 RMS= 0.79193E-02 Markov E=    -120.572012708459     t=     4034.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66918 E=    -120.238716449040     steps=   69 RMS= 0.56392E-02 Markov E=    -120.571731580027     t=     4034.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66919 E=    -120.605321258948     steps=  106 RMS= 0.74656E-02 Markov E=    -120.571731580027     t=     4034.9
guidesymopt> initial guidesym value for identity orientation=    -20.54983565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87143061    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87596446     iterations=    11 aa     -1.31825         1.65248        0.456330E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.89641443     iterations=    21 aa     -1.51393        -1.57552        0.159671E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71290785     iterations=    14 aa    -0.900596E-01   -0.977461         1.46025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61664114     iterations=    12 aa     0.860660E-02    0.142641        -3.04634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87596446     iterations=    12 aa     0.894836       -0.545264        0.643548    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87596446     iterations=    13 aa     0.910502         2.20305        -1.17471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41903546     iterations=    17 aa    -0.105544        -1.09722        -2.22296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41911377     iterations=     7 aa      1.20878         1.04133         1.45013    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61664114     iterations=    10 aa    -0.889516E-01   -0.424774E-01     1.10272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61664114     iterations=    15 aa     0.776631        -3.00704       -0.136253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87143061     iterations=    10 aa     -1.13659       -0.300603         2.14516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49733280     iterations=    12 aa     -1.84735       -0.993651        -1.02559    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32335068     iterations=    16 aa      1.46194        0.346584        0.261359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41131273     iterations=    18 aa    -0.287843       -0.301119        0.492651E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.89641443     iterations=    20 aa     -1.23402        0.948980         2.97947    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.89641443     iterations=    14 aa      1.06506       -0.345642E-01    -1.50788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87596446     iterations=    12 aa     0.875064       -0.570359        0.588489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87596446     iterations=    22 aa     -2.08757        0.675088        0.687436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61664114     iterations=    15 aa     -1.27457        -2.89900       -0.141413    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36035382     iterations=    13 aa     0.701768        -1.99841        -2.14932    
guidesymopt> BEST orientation guidesym value     -21.89641443     for aa      1.065056140       -0.3456423721E-01    -1.507881510     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6053213     RMS=    0.7465583986E-02
guidesymcheck> mean and sd:         0.3187942372        0.3368848134 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3350984537        1.3350984537       -3.7422344188
guidesymcheck> mean and sd:         0.3122053731        0.3232238968 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66920 E=    -120.115585762989     steps=   96 RMS= 0.72359E-02 Markov E=    -120.605321258948     t=     4035.0
guidesymopt> initial guidesym value for identity orientation=    -20.65484096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94255346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62838911     iterations=    22 aa     0.446423         3.20456        0.364563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96230108     iterations=    27 aa     0.478255         2.07582        0.933383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53528277     iterations=     8 aa    -0.551190         2.43314        0.731300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43008905     iterations=     9 aa    -0.180989        -1.80934         2.06422    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96230108     iterations=    20 aa     -1.18217       -0.117581       -0.879357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52337029     iterations=     7 aa     -1.63051        0.875445        -2.00549    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74579246     iterations=    16 aa      1.66261        -1.02755         1.51170    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96230108     iterations=    16 aa      1.66770        -1.91100        -1.62115    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98664752     iterations=    15 aa     -2.48149       -0.242702         1.01894    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98664752     iterations=    14 aa      2.54082         1.46055        -1.38846    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70686145     iterations=    21 aa    -0.129174       -0.494756E-01    -1.52161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57263796     iterations=     9 aa     -1.51586        0.936309        0.413152E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74579246     iterations=    20 aa     0.317632         1.42666       -0.299280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54053107     iterations=     7 aa      1.93238       -0.523656E-01     1.10882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94255346     iterations=    12 aa    -0.952978        0.409464         1.00056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35969808     iterations=     5 aa     0.445387        -2.00246         1.62082    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.98664752     iterations=    12 aa     0.945841E-01   -0.927372        -1.00125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68378144     iterations=     7 aa      1.38069        0.578398        0.975876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94255346     iterations=     9 aa     0.519449E-01    -2.23249       -0.674648    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69285038     iterations=     8 aa      2.29372        0.812436E-01    -2.09117    
guidesymopt> BEST orientation guidesym value     -20.98664752     for aa     -2.481493608       -0.2427024114         1.018941406     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1155858     RMS=    0.7235869966E-02
guidesymcheck> mean and sd:         0.4500516732        0.3069588107 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6903967690        1.6903967690       -3.7214273021
guidesymcheck> mean and sd:         0.4461616313        0.2914126315 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66921 E=    -119.640761974060     steps=   76 RMS= 0.57703E-02 Markov E=    -120.115585762989     t=     4035.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66922 E=    -119.829370095036     steps=  148 RMS= 0.57232E-02 Markov E=    -120.115585762989     t=     4035.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66923 E=    -119.774887655694     steps=  109 RMS= 0.53203E-02 Markov E=    -120.115585762989     t=     4035.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66924 E=    -120.378646774821     steps=  122 RMS= 0.73855E-02 Markov E=    -120.115585762989     t=     4035.3
guidesymopt> initial guidesym value for identity orientation=    -20.28739601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02814441    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22954358     iterations=     9 aa     -2.29463        -1.75541         1.31230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96297866     iterations=    11 aa     0.896072       -0.183320        -1.78560    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96297866     iterations=    13 aa      3.43605       -0.447979         1.10920    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22954358     iterations=    12 aa     -2.38665        0.422630        0.775340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78702624     iterations=    11 aa      2.32479         1.15765         1.22652    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39428527     iterations=    11 aa      2.47972        0.402490        0.603583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96297866     iterations=    13 aa     0.754864        0.287798       -0.725137    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45140342     iterations=    14 aa     -1.56708       -0.575633        0.284145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25636844     iterations=     8 aa     -1.63504        -1.06965        -1.69940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96297866     iterations=    10 aa     0.848598       -0.784465        -2.76715    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22954358     iterations=     6 aa     0.174105         2.38669       -0.690486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18290794     iterations=    13 aa     -1.28058        -1.41015       -0.594456    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45140342     iterations=     8 aa    -0.261423        -2.05507         1.81186    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.22954358     iterations=     7 aa    -0.725355       -0.872707        -2.41099    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51970354     iterations=    14 aa     0.466429         2.91865        0.465028E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51970354     iterations=    12 aa      2.81969        -1.41271       -0.294770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67296824     iterations=    20 aa    -0.864642       -0.342866       -0.517798    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.22954358     iterations=    12 aa      1.09824         2.29298        -1.00904    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.22954358     iterations=     9 aa     0.714381       -0.496400        0.653760    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.22954358     iterations=    12 aa      1.24614         2.25040        -1.05279    
guidesymopt> BEST orientation guidesym value     -21.22954358     for aa     -2.294628080        -1.755410836         1.312299618     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3786468     RMS=    0.7385450680E-02
guidesymcheck> mean and sd:         0.3929907553        0.3175425626 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3567689949        1.3567689949       -3.8155498544
guidesymcheck> mean and sd:         0.4083931199        0.3413819687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6825286266        2.6084538874       -3.5879256749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66925 E=    -120.343682075600     steps=  105 RMS= 0.69216E-02 Markov E=    -120.378646774821     t=     4035.4
guidesymopt> initial guidesym value for identity orientation=    -20.39546370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49330692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52377273     iterations=     7 aa    -0.656005       -0.474725       -0.718034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20415424     iterations=    10 aa    -0.752854         1.75647        -1.30455    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.47400272     iterations=    14 aa     0.846669E-01   -0.892688        -1.00708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36909841     iterations=     7 aa    -0.156236        -1.45944         1.93238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49330692     iterations=    12 aa      2.58012        -1.70608       -0.567138E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38133801     iterations=    10 aa      1.44171        0.917067       -0.497114    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52377273     iterations=     8 aa      1.75629         1.58538       -0.265045    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47400272     iterations=    11 aa     -2.29933        -1.70412         1.30597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44804221     iterations=    10 aa     -1.44008        0.888906        -1.18830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44804221     iterations=    13 aa     -1.20173         1.37805        -1.62005    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36909841     iterations=    23 aa      1.95888        0.391071E-01   -0.413580    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.47400272     iterations=    17 aa     0.795906         2.36083       -0.929894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28059286     iterations=    10 aa     -1.20385       -0.509582       -0.891164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06677868     iterations=    12 aa    -0.367879         2.25191        -1.57389    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83695453     iterations=    18 aa    -0.542362        -2.39962        0.649859    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67925939     iterations=    12 aa     -1.05330         2.31204         1.40980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67925939     iterations=     9 aa    -0.757630       -0.711259        0.157581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38133801     iterations=     5 aa     -1.36573       -0.628343       -0.758600    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67925939     iterations=     7 aa      2.15003        -1.11214        -1.25895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43199678     iterations=    18 aa     -1.03080         1.32571         1.31752    
guidesymopt> BEST orientation guidesym value     -21.47400272     for aa     0.8466687870E-01   -0.8926875568        -1.007078796     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3436821     RMS=    0.6921556151E-02
guidesymcheck> mean and sd:         0.3578247655        0.3407995506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6040403838        1.6040403838       -3.2047420528
guidesymcheck> mean and sd:         0.3392566082        0.3056539792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66926 E=    -120.549294904134     steps=   67 RMS= 0.69261E-02 Markov E=    -120.343682075600     t=     4035.5
guidesymopt> initial guidesym value for identity orientation=    -20.43484830    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49355386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42686503     iterations=    13 aa      2.03831       -0.481678         2.07031    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.43647907     iterations=    19 aa    -0.320983       -0.960855        -1.79669    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43647907     iterations=    16 aa     -1.85856         1.34028        0.314469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49355386     iterations=    11 aa     -1.69361         2.70282        0.494088E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43647907     iterations=    21 aa     0.251235       -0.851676       -0.672024    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65382324     iterations=     9 aa     -2.29288         1.15624        -1.25386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42941693     iterations=    10 aa     0.691083        -1.91802        -2.05363    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54210787     iterations=     9 aa     -1.04884        -2.08725        0.679354    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.43647907     iterations=    13 aa    -0.954539       -0.837785        -2.72577    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72025927     iterations=    18 aa    -0.516886E-01    0.988843        -1.13829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49355386     iterations=     8 aa     -2.57840        -1.84168       -0.795090E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42686503     iterations=    12 aa     -2.20147        0.170002        -2.20368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49355386     iterations=     7 aa     -1.80260        -2.58313       -0.892410E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.43647907     iterations=    24 aa     -1.26992       -0.694847        -3.08242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42686503     iterations=     7 aa     0.485253         1.50294       -0.344725    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43647907     iterations=    29 aa    -0.515467       -0.947435        -2.11346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72025927     iterations=    23 aa    -0.916077        -1.55263         3.34208    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.43647907     iterations=    19 aa     0.532987         2.38144       -0.864053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72025927     iterations=    19 aa    -0.806237        -2.30690        -1.03807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42941693     iterations=    11 aa     0.165136        -2.29653        -2.34292    
guidesymopt> BEST orientation guidesym value     -21.43647907     for aa     -1.269920365       -0.6948465743        -3.082416995     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5492949     RMS=    0.6926055470E-02
guidesymcheck> mean and sd:         0.3673065093        0.3832997903 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      37        1.5362098727        1.5362098727       -3.3672024199
      42        1.6241870672        1.6241870672       -3.2035549384
      23        1.7739211262        1.7739211262       -2.9911633120
guidesymcheck> suggest replacing atom       23 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66927 E=     -120.5496313006 steps=   43 RMS= 0.52380E-02                               t=     4035.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66928 E=     -119.4786631515 steps=   87 RMS= 0.77966E-02                               t=     4035.6
guidesymcheck> mean and sd:         0.3543846974        0.3703287371 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.5310119110        2.3897160658       -2.5413405449
      61        2.0089716388        2.0427633876       -3.2273960441
guidesymcheck> suggest replacing atom       61 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66929 E=     -120.0368971032 steps=  148 RMS= 0.78295E-02                               t=     4035.7
guidesymcheck> suggest replacing atom       17 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66930 E=     -120.2200176439 steps=   78 RMS= 0.78501E-02                               t=     4035.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66931 E=    -119.869757285037     steps=   93 RMS= 0.56407E-02 Markov E=    -120.549294904134     t=     4035.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66932 E=    -120.219310445095     steps=   89 RMS= 0.74811E-02 Markov E=    -120.549294904134     t=     4035.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66933 E=    -120.525019884169     steps=   70 RMS= 0.56353E-02 Markov E=    -120.549294904134     t=     4035.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66934 E=    -119.105553030962     steps=   60 RMS= 0.62775E-02 Markov E=    -120.549294904134     t=     4035.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66935 E=    -120.028604904905     steps=  101 RMS= 0.59894E-02 Markov E=    -120.549294904134     t=     4036.0
guidesymopt> initial guidesym value for identity orientation=    -20.07733232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46195978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21475716     iterations=     6 aa      1.60334         2.54788        0.517097E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21101533     iterations=    13 aa     0.992554         1.41645       -0.724084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22381779     iterations=    15 aa     0.354021        0.499355         1.15364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04209727     iterations=    17 aa      1.41235         1.55835         1.32581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12309980     iterations=    17 aa     0.763927         1.59496        0.257595    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84176651     iterations=    13 aa     0.913156       -0.336071         1.16382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46195978     iterations=    16 aa      2.33566       -0.521462        0.916606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12309980     iterations=    12 aa    -0.710872        -1.18470        0.139749    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84176651     iterations=    12 aa     -2.49506       -0.796768         1.23736    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84176651     iterations=    19 aa      1.15884         2.20864        -1.07724    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92984507     iterations=    11 aa      1.57713        -1.10727         1.14367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43405298     iterations=     8 aa      1.86913         1.24537       -0.670552E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56022000     iterations=     7 aa    -0.599956         1.09284         2.40876    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84176651     iterations=    14 aa     0.520282       -0.751331        0.299619E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21475716     iterations=    10 aa    -0.156970        0.717266E-01    -2.35802    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84176651     iterations=    21 aa    -0.595630         2.17061       -0.349907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12309980     iterations=    11 aa     0.259319         1.79566        0.692459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96361763     iterations=     6 aa    -0.544241        -2.10135       -0.225854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56022000     iterations=    16 aa     -2.36399        0.284223       -0.908897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16380096     iterations=    10 aa     -1.32865         1.12167        -1.26903    
guidesymopt> BEST orientation guidesym value     -20.84176651     for aa     0.5202818131       -0.7513310699        0.2996186060E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0286049     RMS=    0.5989386690E-02
guidesymcheck> mean and sd:         0.4374566162        0.3399593330 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7898972508        1.7898972508       -3.5796348335
guidesymcheck> mean and sd:         0.4343245333        0.3161538679 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66936 E=    -120.186924698743     steps=   96 RMS= 0.79526E-02 Markov E=    -120.028604904905     t=     4036.0
guidesymopt> initial guidesym value for identity orientation=    -20.08242714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39535792    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47909813     iterations=    16 aa      1.48201        -2.20747         1.33895    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47909813     iterations=    16 aa     0.356301        -2.37680        0.998691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05201460     iterations=     7 aa      2.42002        0.440408         2.03643    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52276683     iterations=     6 aa      1.62121        -1.20865       -0.174387    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07953940     iterations=    17 aa      2.00151        0.461363        -1.68870    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52276683     iterations=     7 aa      1.64897        -1.16807       -0.143577    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77507202     iterations=    11 aa    -0.653001E-01     2.24521       -0.794105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22404549     iterations=     8 aa    -0.164856       -0.143479E-02    -1.49330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47909813     iterations=     9 aa     0.911726        0.338716       -0.769385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38563009     iterations=    10 aa     -1.09424       -0.123026         1.69146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22404549     iterations=    11 aa      2.36833         1.82893       -0.222760E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47909813     iterations=     9 aa     -2.18140         1.50415        -1.33109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47909813     iterations=    14 aa     -2.11121       -0.742229       -0.482470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07953940     iterations=    16 aa     0.171802        -1.44911        0.427232    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77507202     iterations=     8 aa    -0.355381        -1.13834        -1.85154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47909813     iterations=    10 aa      1.09015       -0.386618        -2.02702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47909813     iterations=     9 aa     -1.03248        -1.96231        0.350371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23333553     iterations=    21 aa     0.621306        -1.70370        -2.10273    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.77507202     iterations=    12 aa     0.694438       -0.730662        0.637695E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47909813     iterations=     9 aa     -1.88947         2.10807        -1.44814    
guidesymopt> BEST orientation guidesym value     -20.77507202     for aa    -0.6530006264E-01     2.245207608       -0.7941047877     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1869247     RMS=    0.7952611723E-02
guidesymcheck> mean and sd:         0.4553940783        0.3220976436 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.5514090055        1.5514090055       -3.5835581514
guidesymcheck> mean and sd:         0.4500409186        0.3131943687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.5053980130        3.0568070186       -3.5835581514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66937 E=    -119.247170577841     steps=  152 RMS= 0.64450E-02 Markov E=    -120.186924698743     t=     4036.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66938 E=    -120.428943112170     steps=   94 RMS= 0.77568E-02 Markov E=    -120.186924698743     t=     4036.2
guidesymopt> initial guidesym value for identity orientation=    -20.32004640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81444229    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37044314     iterations=     7 aa     0.704202        -1.69407        0.962930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40020334     iterations=    11 aa      1.10409         1.71306        0.742052    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97562374     iterations=     9 aa     0.826486       -0.444654        0.897906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28736362     iterations=    11 aa     -1.85689        -2.27214        0.253489    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39861278     iterations=    13 aa     -1.93108        0.268238        0.132030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76273181     iterations=    16 aa     0.113865        0.912358         1.31545    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37044314     iterations=    12 aa     -2.20676        0.148287        -1.84172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81444229     iterations=    14 aa     0.872412        -2.06402       -0.488466    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03902923     iterations=     9 aa     -1.18028       -0.975875       -0.205676    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.97562374     iterations=    12 aa    -0.193198         2.28717       -0.543908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76273181     iterations=    12 aa    -0.751864         3.21564        -1.30036    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01409248     iterations=    12 aa     0.539245       -0.820508       -0.244122    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01409248     iterations=    11 aa     0.675883         2.30061        -1.07515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29992498     iterations=     8 aa     0.510232         1.55359       -0.562669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60931618     iterations=    12 aa     0.371697         2.95768        0.128517    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01409248     iterations=    13 aa     -1.38292         1.66256       -0.235825E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81444229     iterations=     7 aa     0.261018         1.10700        -1.95518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40020334     iterations=     7 aa     0.156888         2.24015         1.32515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81444229     iterations=     7 aa      1.76499         2.23633         1.45274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76273181     iterations=     9 aa     -2.38207       -0.190230       -0.665399    
guidesymopt> BEST orientation guidesym value     -21.01409248     for aa     -1.382918651         1.662560570       -0.2358247141E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4289431     RMS=    0.7756818727E-02
guidesymcheck> mean and sd:         0.4305939054        0.3035131665 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4059904187        1.4059904187       -3.8596526030
guidesymcheck> mean and sd:         0.4480529920        0.3215210028 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66939 E=    -120.303325244510     steps=  113 RMS= 0.76397E-02 Markov E=    -120.428943112170     t=     4036.3
guidesymopt> initial guidesym value for identity orientation=    -20.51106529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88700253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19031516     iterations=     9 aa    -0.680976         1.35829         1.29711    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09308635     iterations=    18 aa     0.952391       -0.143574         1.55981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89977932     iterations=    13 aa     0.412758E-01    -1.04405         1.67798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31429241     iterations=    13 aa     -1.52605         1.07845         1.38152    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90208902     iterations=    17 aa     0.210773        0.998398        0.982387    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89977932     iterations=    11 aa      2.08340        0.847276       -0.340857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19983770     iterations=     8 aa      2.08867        0.543786        0.452378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10811061     iterations=     8 aa     -1.11833        -1.54063        -1.82736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87486276     iterations=    23 aa     -1.20190        -2.18760        -1.42894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89977932     iterations=    12 aa     -1.02158        0.489233        -2.09778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23095669     iterations=    11 aa     0.687215        0.956220         1.31028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23095669     iterations=    12 aa     -1.85328         1.19386       -0.938844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90208902     iterations=    12 aa     -2.34794        0.163711       -0.975154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04373470     iterations=    12 aa     0.355252         1.37898       -0.214134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89977932     iterations=    18 aa    -0.647293       -0.647359        0.159920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31443421     iterations=     9 aa     0.619420        -1.12122        -1.48605    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09308635     iterations=    16 aa     -1.87776         1.34663        0.378105    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90208902     iterations=     9 aa     -2.08318         1.79177        -1.45673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90208902     iterations=    11 aa     -1.09708        -1.88000        0.247250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58851661     iterations=    11 aa      1.76894        -2.58459       -0.960004E-01
guidesymopt> BEST orientation guidesym value     -21.09308635     for aa     0.9523907246       -0.1435743893         1.559809264     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3033252     RMS=    0.7639740758E-02
guidesymcheck> mean and sd:         0.4057555183        0.3018629854 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4063744518        0.3339014698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.9274906422        2.2088573959       -3.2910830617
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66940 E=    -120.274469503880     steps=   60 RMS= 0.68951E-02 Markov E=    -120.303325244510     t=     4036.4
guidesymopt> initial guidesym value for identity orientation=    -20.12715714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23030254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65217677     iterations=     8 aa      1.53593        -2.31832         1.01820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45521678     iterations=    10 aa     -1.16650       -0.992037         2.16237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45521678     iterations=    10 aa    -0.513758         1.14200        -1.01458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24485233     iterations=     8 aa      1.66059        0.950464        -1.54102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50638131     iterations=    14 aa     0.842370         1.23198        -2.46920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33275229     iterations=    17 aa     -1.42938        -1.16255         1.48834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50638131     iterations=    11 aa     0.190634        -2.18279       -0.877635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07841791     iterations=    11 aa     -2.64421        0.557885        -1.72887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01332080     iterations=     8 aa     -1.61698        0.572052        0.812121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94306714     iterations=    14 aa    -0.108568        -2.74503         1.24403    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33275229     iterations=    19 aa      1.30708         1.23856         1.64271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50638131     iterations=    15 aa     -1.15385        0.830000E-01     1.21319    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28516393     iterations=    19 aa      1.77732       -0.687831         2.27537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65217677     iterations=    17 aa     -2.07818        -1.27005       -0.266633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50642796     iterations=    13 aa     0.150758         2.26921        0.947997    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44739056     iterations=    17 aa    -0.982342       -0.216009         1.82947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01332080     iterations=     9 aa     0.650592         1.79464        -1.52096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01332080     iterations=     9 aa     -1.89913       -0.735413         1.78382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65038428     iterations=    14 aa     -2.41106       -0.239099       -0.770342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50642796     iterations=     9 aa     -1.16355         2.29426         1.42348    
guidesymopt> BEST orientation guidesym value     -21.23030254     for aa     0.6208120650         2.360437342       -0.8057809825     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2744695     RMS=    0.6895146836E-02
guidesymcheck> mean and sd:         0.3617228011        0.2904116636 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3944683177        1.3944683177       -3.0544563777
guidesymcheck> mean and sd:         0.3908321302        0.3386992881 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.4613282013        2.8557965190       -3.0544563777
      61        1.4761685950        1.9121116226       -3.3793213394
guidesymcheck> suggest replacing atom       61 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66941 E=     -119.6160896432 steps=   48 RMS= 0.66570E-02                               t=     4036.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66942 E=     -119.8926434393 steps=   78 RMS= 0.65682E-02                               t=     4036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66943 E=    -119.828244180483     steps=   78 RMS= 0.57862E-02 Markov E=    -120.274469503880     t=     4036.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66944 E=    -120.315307772712     steps=   78 RMS= 0.54069E-02 Markov E=    -120.274469503880     t=     4036.6
guidesymopt> initial guidesym value for identity orientation=    -20.24235082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88329847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45450900     iterations=     7 aa     0.640118         1.34262         2.36699    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88329847     iterations=    11 aa     -2.37347       -0.534549       -0.638386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66580226     iterations=    17 aa     0.354850         2.34864        0.751414    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41926440     iterations=    11 aa     0.981475        -1.39783       -0.910202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47066675     iterations=    10 aa     0.331167        -3.16419       -0.187581    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66580226     iterations=    10 aa     0.814016        -3.11527        -1.38510    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13242361     iterations=    11 aa      1.06660        0.380651         2.48244    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49286120     iterations=    12 aa      2.05853        0.375931       -0.340719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66580226     iterations=    20 aa      2.38401       -0.550653       -0.922109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66580226     iterations=    14 aa     0.342905        -1.06474         2.19011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12267847     iterations=    11 aa      1.60599       -0.419895        0.806416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66580226     iterations=    14 aa    -0.982703        0.158171        -1.57692    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13242361     iterations=    13 aa     0.159783       -0.841231       -0.716963    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47066675     iterations=    12 aa    -0.123914       -0.296713E-01   -0.474269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47066675     iterations=    10 aa     0.171465E-01   -0.161836         2.40378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07371483     iterations=    10 aa     -1.18594       -0.403206        0.863443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11334184     iterations=     8 aa     0.134722        -2.42285        0.139775E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13242361     iterations=    13 aa     0.154058E-01     2.37744       -0.575340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07371483     iterations=     8 aa    -0.428211E-01     1.62237        -2.30978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71387475     iterations=     8 aa      2.12099         1.30391         1.45203    
guidesymopt> BEST orientation guidesym value     -21.13242361     for aa      1.066598701        0.3806509295         2.482440236     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3153078     RMS=    0.5406922636E-02
guidesymcheck> mean and sd:         0.4076105163        0.3541483494 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7721691674        1.7721691674       -3.4836412115
guidesymcheck> mean and sd:         0.4219744065        0.3962208998 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.2133998393        3.4805337941       -3.5907004651
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66945 E=    -119.676148209155     steps=  180 RMS= 0.67626E-02 Markov E=    -120.315307772712     t=     4036.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66946 E=    -119.283366322218     steps=  127 RMS= 0.65309E-02 Markov E=    -120.315307772712     t=     4036.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66947 E=    -118.755663713083     steps=  116 RMS= 0.78966E-02 Markov E=    -120.315307772712     t=     4036.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66948 E=    -119.982322399520     steps=   70 RMS= 0.77319E-02 Markov E=    -120.315307772712     t=     4036.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66949 E=    -119.415430209484     steps=   79 RMS= 0.58865E-02 Markov E=    -120.315307772712     t=     4036.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66950 E=    -119.450204335624     steps=   94 RMS= 0.73253E-02 Markov E=    -120.315307772712     t=     4037.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66951 E=    -120.460787636478     steps=   62 RMS= 0.78589E-02 Markov E=    -120.315307772712     t=     4037.0
guidesymopt> initial guidesym value for identity orientation=    -20.35619064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78970143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54805688     iterations=    16 aa    -0.971804        0.215098        -1.71621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54805688     iterations=    20 aa    -0.681110         2.47541         1.07618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99495483     iterations=     6 aa     -1.75069        0.413518         1.90845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54805688     iterations=    16 aa    -0.776104         1.20201        -3.06474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38703300     iterations=     7 aa    -0.528377         1.08724       -0.204874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88983216     iterations=    11 aa     0.990578         2.26399       -0.267459    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02544063     iterations=    14 aa    -0.532754       -0.910950        -2.07955    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52420192     iterations=    14 aa      1.91616       -0.537374        0.429358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10000618     iterations=    10 aa      2.70846        0.293151       -0.223738    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02544063     iterations=    11 aa    -0.976200       -0.779729        -2.72264    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53854756     iterations=    16 aa    -0.771702E-01   -0.460397E-01   -0.115494E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23264614     iterations=     7 aa     0.241080       -0.819766E-01    -1.90437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34606444     iterations=    11 aa     -1.50911        0.603373       -0.112014    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23658421     iterations=    10 aa      2.36548         1.03675         1.10891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78970143     iterations=    22 aa     0.927323        0.835886E-01    -1.53659    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38703300     iterations=    17 aa     0.969602        -1.67534       -0.596181E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54805688     iterations=    14 aa    -0.197837       -0.906050         1.21256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06166030     iterations=    14 aa     -1.66318        0.529549        0.876799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54805688     iterations=    18 aa     0.248075        -1.02782         2.03799    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02544063     iterations=    10 aa     0.448351       -0.731837       -0.825976E-01
guidesymopt> BEST orientation guidesym value     -21.02544063     for aa    -0.5327535402       -0.9109495372        -2.079545162     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4607876     RMS=    0.7858884720E-02
guidesymcheck> mean and sd:         0.4140692442        0.3617167887 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.6454124974        1.6454124974       -3.4088375925
       7        1.6679498980        1.6679498980       -3.8237158603
guidesymcheck> suggest replacing atom        7 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66952 E=     -119.4661563632 steps=   55 RMS= 0.73938E-02                               t=     4037.1
guidesymcheck> suggest replacing atom       23 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66953 E=     -120.0359524040 steps=   46 RMS= 0.66723E-02                               t=     4037.1
guidesymcheck> mean and sd:         0.4161939179        0.3621499088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.9581598016        3.4374439563       -3.6392284742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66954 E=    -118.985871251169     steps=  122 RMS= 0.74955E-02 Markov E=    -120.460787636478     t=     4037.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66955 E=    -119.852422781819     steps=  123 RMS= 0.67754E-02 Markov E=    -120.460787636478     t=     4037.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66956 E=    -120.185925277612     steps=   77 RMS= 0.61095E-02 Markov E=    -120.460787636478     t=     4037.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66957 E=    -120.154389721936     steps=   64 RMS= 0.74806E-02 Markov E=    -120.460787636478     t=     4037.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66958 E=    -120.583884165208     steps=  102 RMS= 0.79749E-02 Markov E=    -120.460787636478     t=     4037.4
guidesymopt> initial guidesym value for identity orientation=    -20.31908758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80284150    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26953661     iterations=    15 aa     -2.47013         1.23856         1.56188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32760517     iterations=    10 aa     -1.15724         1.34153        -1.76844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15469319     iterations=    11 aa      1.00390       -0.469994E-01     1.66117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53930614     iterations=    10 aa    -0.115443        -2.22579        -1.00286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49426302     iterations=    18 aa    -0.809755        0.889936        0.269405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67322971     iterations=    16 aa    -0.467193E-01     2.43551        0.915138    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15469319     iterations=    14 aa     -1.90551         1.26468        0.377746    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.15469319     iterations=     9 aa     0.911805       -0.258603         1.24040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13783977     iterations=     8 aa      1.96141       -0.805350       -0.599330    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40753087     iterations=    10 aa    -0.792697        -1.29623       -0.891478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27231551     iterations=    11 aa      1.52243        -2.69569        0.299118    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15469319     iterations=    11 aa    -0.480520       -0.958951        -2.01507    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27231551     iterations=    14 aa     0.195371        0.486070E-01   -0.860203    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15469319     iterations=    12 aa     0.248969       -0.864715       -0.648385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67322971     iterations=    16 aa    -0.343732       -0.862576        0.942220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80284150     iterations=    11 aa     -2.53203        0.404620       -0.970054    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15469319     iterations=    10 aa     -1.79347         1.40141        0.296953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35778511     iterations=     7 aa     -1.70370         1.12557       -0.384812    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38271131     iterations=     8 aa      2.34041        -1.67084        0.941066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80284150     iterations=    10 aa    -0.508431        0.907040         2.21370    
guidesymopt> BEST orientation guidesym value     -21.15469319     for aa     0.9118053901       -0.2586033450         1.240395517     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5838842     RMS=    0.7974916511E-02
guidesymcheck> mean and sd:         0.3691623782        0.2937554314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7195570553        1.7195570553       -3.6493435819
guidesymcheck> mean and sd:         0.4014837960        0.4108859020 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.7160731154        3.4356301707       -3.6493435819
      26        2.5169709266        3.2877965495       -3.3549628459
guidesymcheck> suggest replacing atom       26 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66959 E=     -118.8462996880 steps=   83 RMS= 0.73587E-02                               t=     4037.5
guidesymcheck> suggest replacing atom       61 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66960 E=     -118.5303060545 steps=   58 RMS= 0.70320E-02                               t=     4037.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66961 E=    -119.804146818221     steps=  108 RMS= 0.71354E-02 Markov E=    -120.583884165208     t=     4037.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66962 E=    -119.458894667916     steps=  132 RMS= 0.67148E-02 Markov E=    -120.583884165208     t=     4037.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66963 E=    -120.614543319615     steps=   98 RMS= 0.48952E-02 Markov E=    -120.583884165208     t=     4037.7
guidesymopt> initial guidesym value for identity orientation=    -20.59309650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91526544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34323820     iterations=    13 aa     0.946023        -2.01517        -1.15508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68285146     iterations=     6 aa      1.89435        -1.74138        -1.47032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45743454     iterations=    15 aa     -1.72963        0.134856       -0.278433    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40827593     iterations=    17 aa     -2.00727        -2.26664         1.42429    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40827593     iterations=     8 aa    -0.442426       -0.976809        -1.90547    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.40827593     iterations=     9 aa    -0.238205       -0.983020        -1.56680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64816428     iterations=    15 aa    -0.225733        -1.47104       -0.179374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81535099     iterations=    15 aa     0.612833         1.13493        0.811267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48077903     iterations=     8 aa     -1.70654        0.402451        -2.31838    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.40827593     iterations=    12 aa     -1.35755         1.78255        0.446885E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30573399     iterations=     8 aa    -0.349528        0.482276        -2.68880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68920770     iterations=    14 aa     0.232440         2.36281        0.728575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59640895     iterations=     8 aa     0.192696E-01   -0.163070E-01     2.66933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64602493     iterations=    10 aa     -2.17325        -1.37153       -0.402042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34323820     iterations=    16 aa      1.61729         1.51644         1.13436    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40827593     iterations=    14 aa     0.358985         2.34414       -0.791872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68920770     iterations=    12 aa    -0.211426         2.43310        0.896942    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91526544     iterations=    11 aa      1.02771        0.156262        -1.35883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48646228     iterations=     7 aa      1.21036        0.221199        0.855245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59008500     iterations=    11 aa     -2.32538        -1.02035       -0.118686    
guidesymopt> BEST orientation guidesym value     -21.40827593     for aa     0.3589854931         2.344139844       -0.7918722220     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6145433     RMS=    0.4895217525E-02
guidesymcheck> mean and sd:         0.3658447590        0.2802280017 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.2434261980        1.2434261980       -3.6723546430
      16        1.2572059152        1.2572059152       -3.4903027334
guidesymcheck> suggest replacing atom       16 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66964 E=     -120.1484567273 steps=   91 RMS= 0.71997E-02                               t=     4037.8
guidesymcheck> suggest replacing atom       61 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66965 E=     -119.5731501216 steps=   66 RMS= 0.62652E-02                               t=     4037.8
guidesymcheck> mean and sd:         0.3787561338        0.3134997849 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.4142385287        1.4899392257       -3.4294719555
      61        1.5542066580        2.7976328560       -2.3740606184
guidesymcheck> suggest replacing atom       61 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66966 E=     -119.5737160617 steps=   65 RMS= 0.69550E-02                               t=     4037.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66967 E=     -120.3128586086 steps=   71 RMS= 0.66233E-02                               t=     4037.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66968 E=    -120.706071362737     steps=  173 RMS= 0.73930E-02 Markov E=    -120.614543319615     t=     4038.0
guidesymopt> initial guidesym value for identity orientation=    -20.10071277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78556749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09747564     iterations=    13 aa     -1.98612       -0.309479         2.15016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70690088     iterations=    11 aa     -1.04255        0.224866        0.899138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09306747     iterations=     9 aa     -1.02326       -0.598299         1.13693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85675468     iterations=    10 aa    -0.397548         1.05838        -2.21647    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43708108     iterations=    10 aa     -1.25173         2.73862        0.375991    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86214830     iterations=    17 aa     -2.40178        0.434293        0.859601    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05404514     iterations=     8 aa     -1.20890         1.65063        -1.02232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26777925     iterations=     7 aa    -0.592423       -0.538815       -0.513682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26777925     iterations=     8 aa     0.511631       -0.827073         2.09079    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58276293     iterations=    17 aa     -1.11048       -0.364104       -0.719251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58276293     iterations=     9 aa      2.16240       -0.496686        -1.15488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09747564     iterations=    13 aa     0.418166         1.50479       -0.896886    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21773543     iterations=     9 aa     0.444402        -1.51167        0.501681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26777925     iterations=     7 aa      2.61002       -0.308361       -0.991542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00407565     iterations=     8 aa    -0.182558         2.33847        -1.88126    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43708108     iterations=    11 aa     0.641878E-01     2.92487        0.260017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78556749     iterations=     8 aa     0.277386        0.748771        0.580375    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86214830     iterations=    13 aa     0.239937       -0.843395       -0.471218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54618094     iterations=    13 aa     0.688529E-01   -0.996150        -1.42127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21773543     iterations=    10 aa      1.60861       -0.889953         1.66466    
guidesymopt> BEST orientation guidesym value     -20.86214830     for aa     -2.401783818        0.4342929911        0.8596005275     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7060714     RMS=    0.7392968873E-02
guidesymcheck> mean and sd:         0.4506257192        0.4278792350 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.9436857861        1.9436857861       -2.1005294538
      42        2.3470815054        2.3470815054       -3.5879789005
guidesymcheck> suggest replacing atom       42 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66969 E=     -119.8857031518 steps=   59 RMS= 0.74014E-02                               t=     4038.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66970 E=     -121.1945362743 steps=   75 RMS= 0.50084E-02                               t=     4038.1
guidesymcheck> mean and sd:         0.4720194093        0.4397606806 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.9661944275        3.0070867718       -3.4573045566
      42        1.9871851185        4.3342666239       -3.6734639688
guidesymcheck> suggest replacing atom       42 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66971 E=     -119.8668497042 steps=   58 RMS= 0.72452E-02                               t=     4038.1
guidesymcheck> suggest replacing atom       61 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66972 E=     -120.8505108180 steps=  102 RMS= 0.47914E-02                               t=     4038.2
guidesymcheck> new minimum improves the energy from     -120.7060714     to     -121.1945363    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66973 E=    -121.197066696738     steps=   58 RMS= 0.63962E-02 Markov E=    -121.194536274326     t=     4038.2
guidesymopt> initial guidesym value for identity orientation=    -19.92902373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96807498    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44240395     iterations=     7 aa      1.21779       -0.973797         2.39968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41932597     iterations=    14 aa      2.02254         1.10891         1.34071    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51825677     iterations=    10 aa     -1.17048        0.985238        -2.23652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44240395     iterations=    12 aa     0.187069        -1.20448         1.16957    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88341779     iterations=    10 aa     0.119284       -0.873848       -0.801803    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43728490     iterations=    17 aa     -1.07580        0.274321        0.892579    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15157187     iterations=    12 aa     -1.68359        0.506283         1.56422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95974051     iterations=     8 aa     -1.39214        0.460375         1.36863    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15157187     iterations=    16 aa    -0.524725         1.43074        0.134964    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88341779     iterations=    11 aa     0.700479       -0.524201        0.683386    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88341779     iterations=    14 aa     0.427339       -0.742677       -0.779742E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88341779     iterations=    13 aa    -0.332502       -0.921507        -1.69400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17893848     iterations=    10 aa      1.74103       -0.729834         1.81846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10393786     iterations=     8 aa     -1.54721        -1.46227        0.743915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80115313     iterations=    18 aa     -2.07181        -1.06904       -0.447510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17134347     iterations=    20 aa    -0.312813        0.407965E-01    -1.98590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17893848     iterations=     6 aa     0.436740        -1.49831        0.497565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51825677     iterations=    13 aa     -1.02469       -0.565419       -0.189319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20619286     iterations=    15 aa     -1.80629       -0.519522       -0.348977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15157187     iterations=     7 aa      2.05725        0.384613E-01     1.90025    
guidesymopt> BEST orientation guidesym value     -20.88341779     for aa     0.4273390586       -0.7426769932       -0.7797415865E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1970667     RMS=    0.6396206695E-02
guidesymcheck> mean and sd:         0.4201367783        0.3355000102 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.4505717290        1.4505717290       -3.4146029620
guidesymcheck> mean and sd:         0.4341137321        0.3777346376 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      42        1.6239807356        2.6481949065       -3.6744924364
      26        1.6474806324        2.1790613640       -2.9819666450
      47        1.6795308989        3.0450998932       -3.7165722968
guidesymcheck> suggest replacing atom       47 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66974 E=     -121.1949279933 steps=   89 RMS= 0.70866E-02                               t=     4038.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      66975 E=     -119.8599375250 steps=  100 RMS= 0.68617E-02                               t=     4038.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66976 E=    -119.743167825838     steps=  142 RMS= 0.79323E-02 Markov E=    -121.197066696738     t=     4038.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66977 E=    -121.195703365527     steps=   65 RMS= 0.62792E-02 Markov E=    -121.197066696738     t=     4038.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66978 E=    -120.544569157379     steps=   71 RMS= 0.68204E-02 Markov E=    -121.195703365527     t=     4038.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66979 E=    -119.132176672632     steps=  134 RMS= 0.64237E-02 Markov E=    -121.195703365527     t=     4038.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66980 E=    -121.196920890717     steps=   66 RMS= 0.54787E-02 Markov E=    -121.195703365527     t=     4038.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66981 E=    -120.924944880531     steps=  115 RMS= 0.74573E-02 Markov E=    -121.196920890717     t=     4038.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66982 E=    -118.938084745286     steps=  115 RMS= 0.78483E-02 Markov E=    -121.196920890717     t=     4038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66983 E=    -121.196544918845     steps=   66 RMS= 0.77231E-02 Markov E=    -121.196920890717     t=     4038.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66984 E=    -119.568407299626     steps=   77 RMS= 0.74149E-02 Markov E=    -121.196544918845     t=     4038.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66985 E=    -119.208256522718     steps=  113 RMS= 0.76888E-02 Markov E=    -121.196544918845     t=     4038.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66986 E=    -119.886029078349     steps=   94 RMS= 0.64925E-02 Markov E=    -121.196544918845     t=     4039.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66987 E=    -118.675391871725     steps=  100 RMS= 0.75888E-02 Markov E=    -121.196544918845     t=     4039.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66988 E=    -121.195989918221     steps=   72 RMS= 0.58900E-02 Markov E=    -121.196544918845     t=     4039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66989 E=    -120.864214080446     steps=   96 RMS= 0.72772E-02 Markov E=    -121.195989918221     t=     4039.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66990 E=    -120.697203556107     steps=   72 RMS= 0.67748E-02 Markov E=    -121.195989918221     t=     4039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66991 E=    -120.128077996445     steps=   82 RMS= 0.72757E-02 Markov E=    -121.195989918221     t=     4039.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66992 E=    -120.759197173787     steps=  118 RMS= 0.65275E-02 Markov E=    -121.195989918221     t=     4039.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66993 E=    -120.341233704775     steps=   85 RMS= 0.34288E-02 Markov E=    -121.195989918221     t=     4039.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66994 E=    -119.634755949944     steps=  161 RMS= 0.62987E-02 Markov E=    -121.195989918221     t=     4039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66995 E=    -120.435989385938     steps=   82 RMS= 0.55504E-02 Markov E=    -121.195989918221     t=     4039.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66996 E=    -120.493124671248     steps=  101 RMS= 0.56758E-02 Markov E=    -121.195989918221     t=     4039.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66997 E=    -121.196657302127     steps=   81 RMS= 0.63664E-02 Markov E=    -121.195989918221     t=     4039.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66998 E=    -120.094125351894     steps=  103 RMS= 0.72796E-02 Markov E=    -121.196657302127     t=     4039.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      66999 E=    -121.196718148430     steps=   58 RMS= 0.68735E-02 Markov E=    -121.196657302127     t=     4039.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67000 E=    -119.043999120004     steps=   82 RMS= 0.67415E-02 Markov E=    -121.196718148430     t=     4039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67001 E=    -119.723619733539     steps=   61 RMS= 0.70745E-02 Markov E=    -121.196718148430     t=     4039.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67002 E=    -120.729458291902     steps=  117 RMS= 0.59048E-02 Markov E=    -121.196718148430     t=     4039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67003 E=    -121.197095609382     steps=   91 RMS= 0.60742E-02 Markov E=    -121.196718148430     t=     4039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67004 E=    -121.030492711473     steps=   71 RMS= 0.63546E-02 Markov E=    -121.197095609382     t=     4039.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67005 E=    -119.971383167483     steps=   75 RMS= 0.69264E-02 Markov E=    -121.197095609382     t=     4040.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67006 E=    -120.082684994474     steps=   79 RMS= 0.70320E-02 Markov E=    -121.197095609382     t=     4040.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67007 E=    -118.844811436026     steps=   97 RMS= 0.61387E-02 Markov E=    -121.197095609382     t=     4040.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67008 E=    -119.292642935876     steps=  101 RMS= 0.65438E-02 Markov E=    -121.197095609382     t=     4040.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67009 E=    -120.751516992759     steps=  161 RMS= 0.64096E-02 Markov E=    -121.197095609382     t=     4040.2
guidesymopt> initial guidesym value for identity orientation=    -20.23497367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89862110    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78477516     iterations=    11 aa      1.08619       -0.693547        -2.67462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83976892     iterations=    14 aa     -2.14305        0.964776        0.591300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34378409     iterations=    10 aa      1.19018         1.40609         1.89728    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89862110     iterations=    13 aa      1.59807        -1.23112        0.113279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83976892     iterations=    24 aa    -0.357103       -0.931331        -1.74174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49561336     iterations=    17 aa     -2.10314        0.749214        0.334697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78477516     iterations=    16 aa     -1.01996         3.22242        -1.33779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08150649     iterations=     9 aa     -2.01624        0.696675       -0.227841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05420725     iterations=     9 aa     0.778908E-01    -1.47083       -0.823985    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78477516     iterations=    18 aa     0.571668        0.688056       -0.544993E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65556499     iterations=    10 aa      2.30634        -1.72314         1.01499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66068829     iterations=    12 aa    -0.501654        -1.06350        0.929440    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.89862110     iterations=    13 aa     -1.24675       -0.982017E-01     1.45411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83976892     iterations=    10 aa     -2.46390        -1.31256         1.28441    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89862110     iterations=     9 aa      2.17037        0.781156         1.29160    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29120582     iterations=    15 aa      1.71593        -2.09280       -0.193698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25036615     iterations=    15 aa    -0.164618        -1.66860       -0.539280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52364975     iterations=    15 aa    -0.673647         2.27742         1.04730    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50537053     iterations=     7 aa    -0.323927         2.07924        0.689773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31310811     iterations=     8 aa      1.28531        -2.73722        0.835353    
guidesymopt> BEST orientation guidesym value     -20.89862110     for aa      2.170372810        0.7811555027         1.291597871     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7515170     RMS=    0.6409598887E-02
guidesymcheck> mean and sd:         0.4569972626        0.2979113587 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4572085899        0.2885162206 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67010 E=    -120.713614304463     steps=   98 RMS= 0.65103E-02 Markov E=    -120.751516992759     t=     4040.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67011 E=    -119.898592550823     steps=  157 RMS= 0.56044E-02 Markov E=    -120.751516992759     t=     4040.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67012 E=    -118.525067407567     steps=   97 RMS= 0.49474E-02 Markov E=    -120.751516992759     t=     4040.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67013 E=    -120.755843582905     steps=   75 RMS= 0.66957E-02 Markov E=    -120.751516992759     t=     4040.5
guidesymopt> initial guidesym value for identity orientation=    -20.24628710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75658025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75658025     iterations=    25 aa     0.171718        0.606494        0.486843    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35467358     iterations=     7 aa    -0.747969        -2.01216        -1.22620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03585196     iterations=    10 aa      1.50448         1.64082        0.789461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28442575     iterations=    13 aa      1.35249       -0.306600       -0.428480    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77475852     iterations=     9 aa      1.91615       -0.884843        0.398882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15170329     iterations=     9 aa     -2.97500       -0.508038E-01    0.243578E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52857422     iterations=     8 aa     -1.39632        0.284259E-01    0.888179    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82941260     iterations=    13 aa     -1.60613        -1.53811       -0.856225E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15170329     iterations=     9 aa     0.153373       -0.752450E-01   -0.748482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52250612     iterations=     6 aa     -1.47419         1.87112         1.36931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49358547     iterations=    10 aa    -0.279846        0.107463        -1.92060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23696226     iterations=    22 aa     -1.73684         1.57982        -1.71897    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35467358     iterations=    14 aa      2.17818        0.133639         1.30413    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82941260     iterations=    13 aa     0.966810        0.182644        -1.21098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53375346     iterations=    13 aa      2.12440       -0.230987        -1.15162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23696226     iterations=    10 aa      1.30718        -1.02508        -2.14690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11922634     iterations=    13 aa    -0.707531        0.938330        0.960506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77475852     iterations=    11 aa      1.84713        -1.00263        0.321404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43577442     iterations=    12 aa      2.36530       -0.194574        -2.22852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92361357     iterations=     7 aa     0.952529        0.940247       -0.900599    
guidesymopt> BEST orientation guidesym value     -20.82941260     for aa     0.9668095779        0.1826435196        -1.210981993     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7558436     RMS=    0.6695708708E-02
guidesymcheck> mean and sd:         0.4807866945        0.4096727990 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.7244443851        2.7244443851       -3.1453965419
guidesymcheck> mean and sd:         0.4530570244        0.3317042364 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8499634069        2.1745995943       -3.4690785953
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67014 E=    -120.164971991993     steps=   80 RMS= 0.72834E-02 Markov E=    -120.755843582905     t=     4040.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67015 E=    -119.656012304858     steps=   89 RMS= 0.61946E-02 Markov E=    -120.755843582905     t=     4040.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67016 E=    -120.632086664395     steps=   66 RMS= 0.60968E-02 Markov E=    -120.755843582905     t=     4040.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67017 E=    -120.721742214124     steps=   87 RMS= 0.75589E-02 Markov E=    -120.755843582905     t=     4040.7
guidesymopt> initial guidesym value for identity orientation=    -20.05830924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53831907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61405795     iterations=    26 aa    -0.980505       -0.343130         1.83305    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61405795     iterations=    11 aa    -0.365026        0.847712       -0.948711    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17937582     iterations=     6 aa     0.934871         1.27475         2.11919    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37644632     iterations=     8 aa      1.94863        0.743198       -0.679101    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96530544     iterations=     9 aa     0.157274        -2.90392       -0.461482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37644632     iterations=    11 aa    -0.819960       -0.775598       -0.266947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29624364     iterations=    14 aa      1.78103        -1.99314        -1.48268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60254201     iterations=     8 aa     -2.11403        -1.24834         1.40941    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96984783     iterations=     6 aa     -2.68294       -0.268090        -1.49711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39270331     iterations=    15 aa     -2.97515         1.16669        0.620157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37644632     iterations=    12 aa    -0.568029       -0.974527        0.242316    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08699592     iterations=    15 aa     -1.98676        0.116272         1.93793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19203324     iterations=    10 aa     -1.41738        -1.45582        -1.62122    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85086464     iterations=    11 aa     0.787525        0.321784       -0.705142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67881275     iterations=    10 aa     -2.46413       -0.246014         1.20749    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85086464     iterations=     9 aa     -1.26558        -1.94597        0.235188    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18577168     iterations=    17 aa     -1.86932         1.32640        -1.49762    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85086464     iterations=    18 aa     -2.26871       -0.651949       -0.484180    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85086464     iterations=    18 aa    -0.726125        -2.24896        0.496576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67881275     iterations=    10 aa     0.763792E-01     2.22952       -0.626418    
guidesymopt> BEST orientation guidesym value     -20.85086464     for aa     -1.265577884        -1.945974604        0.2351878935     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7217422     RMS=    0.7558898444E-02
guidesymcheck> mean and sd:         0.4242756871        0.2852519597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.3255710096        1.3255710096       -3.7259984469
guidesymcheck> mean and sd:         0.4290683759        0.2957315261 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4740848684        1.7994486555       -3.1785026732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67018 E=    -119.593057225467     steps=  137 RMS= 0.65009E-02 Markov E=    -120.721742214124     t=     4040.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67019 E=    -119.193248168711     steps=   90 RMS= 0.57712E-02 Markov E=    -120.721742214124     t=     4040.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67020 E=    -120.692766058408     steps=  187 RMS= 0.78023E-02 Markov E=    -120.721742214124     t=     4041.0
guidesymopt> initial guidesym value for identity orientation=    -20.09675990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48040877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04682704     iterations=     5 aa     0.767774E-01   -0.451388        -1.86288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67382518     iterations=     9 aa     0.958693       -0.372188         1.20062    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67382518     iterations=     8 aa    -0.990650E-01     2.23547       -0.561169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07457029     iterations=     7 aa     0.845639         1.53284         1.97386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19754744     iterations=    23 aa      2.14851         1.16603       -0.818604    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62997439     iterations=    20 aa      1.94807         2.20585         1.28620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27263518     iterations=    14 aa     -1.31738        0.639386       -0.443183    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90642111     iterations=    11 aa     -2.51367        0.101143       -0.761925    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43783347     iterations=    11 aa    -0.256922E-01    -1.57381       -0.103403E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35078940     iterations=    16 aa      2.19071       -0.926450        -1.40850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48040877     iterations=    17 aa      1.07928       -0.199379        0.968121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27263518     iterations=     9 aa      1.52739       -0.770629       -0.428163    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90642111     iterations=     8 aa     -1.44324        -1.87876        0.116512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43783347     iterations=    14 aa     0.111968        -1.57143        0.126849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12416008     iterations=    12 aa    -0.769018       -0.236532       -0.946987E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17582437     iterations=     7 aa     0.953500       -0.930019         1.99967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23512521     iterations=     9 aa     0.781726         1.05452        0.365723    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90642111     iterations=     9 aa     0.462369        0.625663        0.264470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67382518     iterations=     8 aa    -0.534756E-01     2.24184       -0.583206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27263518     iterations=    11 aa      1.68977       -0.130615        0.154988    
guidesymopt> BEST orientation guidesym value     -20.90642111     for aa     -1.443236664        -1.878760279        0.1165124365     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6927661     RMS=    0.7802275442E-02
guidesymcheck> mean and sd:         0.4303929266        0.3065300664 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378971962        0.3203130065 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67021 E=    -120.610672098119     steps=   96 RMS= 0.59932E-02 Markov E=    -120.692766058408     t=     4041.1
guidesymopt> initial guidesym value for identity orientation=    -20.15185985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38834637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21098393     iterations=     7 aa     -2.72871        0.636563         1.35835    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15673949     iterations=     9 aa     0.345463       -0.226015       -0.259835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20395462     iterations=    10 aa     -2.00039       -0.663781        0.162320    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69336283     iterations=    12 aa      1.05848       -0.224240         1.47942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31267259     iterations=    27 aa      2.38419        -2.11674       -0.391812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36143788     iterations=     9 aa     -1.42048       -0.612580        0.959053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21098393     iterations=    11 aa    -0.464869         2.22666        0.432918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49830676     iterations=    10 aa     0.509971        -1.57321        0.475443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53997909     iterations=     6 aa    -0.871934         2.37413         1.16189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63578962     iterations=    20 aa    -0.582739        0.671562       -0.483255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36143788     iterations=    12 aa    -0.308290        -2.25716        -2.05897    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18140047     iterations=    10 aa      1.97580         1.77863       -0.380283    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69336283     iterations=    18 aa     -2.14103        0.761479        0.755501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36143788     iterations=     8 aa      1.47125       -0.841209       -0.498230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63578962     iterations=    12 aa      1.98007         1.79929         1.22437    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10500331     iterations=    15 aa    -0.927930E-01    0.836552         1.67414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49830676     iterations=     7 aa     -1.29955        -1.22587        -1.22482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63578962     iterations=     7 aa      1.12764        -2.01538       -0.485708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09566715     iterations=    15 aa     -1.44723        0.175292        0.676560    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10500331     iterations=     8 aa    -0.287937        -2.47424        0.589873    
guidesymopt> BEST orientation guidesym value     -21.10500331     for aa    -0.2879367763        -2.474238211        0.5898725390     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6106721     RMS=    0.5993222252E-02
guidesymcheck> mean and sd:         0.4354825374        0.3631700897 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4248628630        0.3616230130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6633902773        2.9189216927       -3.5880103778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67022 E=    -119.550200658600     steps=   89 RMS= 0.72391E-02 Markov E=    -120.610672098119     t=     4041.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67023 E=    -120.368107478928     steps=   83 RMS= 0.66847E-02 Markov E=    -120.610672098119     t=     4041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67024 E=    -119.839498154360     steps=   86 RMS= 0.66710E-02 Markov E=    -120.610672098119     t=     4041.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67025 E=    -120.633440484180     steps=   76 RMS= 0.68216E-02 Markov E=    -120.610672098119     t=     4041.4
guidesymopt> initial guidesym value for identity orientation=    -20.36523137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58374706    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59521807     iterations=    22 aa     0.238849        -1.42951         1.85869    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37764556     iterations=    12 aa     -1.06223        0.950084        0.651786    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03626531     iterations=     9 aa    -0.524913        -2.06765       -0.262771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71056982     iterations=    16 aa      1.11783       -0.728594E-01     1.77909    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00038853     iterations=    19 aa      1.41398        -2.35695         1.04831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50295236     iterations=     6 aa      2.29023       -0.727336E-01     2.12123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39352690     iterations=    11 aa    -0.221632         1.75299       -0.546046E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67508000     iterations=    13 aa    -0.482369        0.708240       -0.424876    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00038853     iterations=     9 aa     -2.53201        0.326608E-01   -0.738735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12084685     iterations=     6 aa     0.201844       -0.604387         1.01484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62093296     iterations=     7 aa     0.864064         1.23027        -2.38605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53832148     iterations=    10 aa      2.13787        0.689223       -0.625844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71056982     iterations=     9 aa     0.801975         2.21767       -0.945255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38270028     iterations=    14 aa      1.09083        0.578309         1.00666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59521807     iterations=     9 aa     0.453448E-01     2.12811         1.15198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59521807     iterations=    14 aa      2.04791       -0.713081        -1.24670    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00038853     iterations=    17 aa     -2.02865        -1.28290       -0.236009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32268586     iterations=    17 aa    -0.744876        -1.23011         2.45795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39352690     iterations=     7 aa     -1.98297       -0.301886        -2.44262    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33987874     iterations=     9 aa     0.255843        -1.75401        -1.99688    
guidesymopt> BEST orientation guidesym value     -21.00038853     for aa     -2.532005843        0.3266081509E-01   -0.7387350403     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6334405     RMS=    0.6821556794E-02
guidesymcheck> mean and sd:         0.4282523991        0.3200197881 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4493458238        0.3863883916 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9366195762        2.7760149493       -3.3452188448
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67026 E=    -119.002863259440     steps=   92 RMS= 0.78325E-02 Markov E=    -120.633440484180     t=     4041.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67027 E=    -119.687613129675     steps=   81 RMS= 0.51803E-02 Markov E=    -120.633440484180     t=     4041.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67028 E=    -120.729484685990     steps=   74 RMS= 0.61988E-02 Markov E=    -120.633440484180     t=     4041.6
guidesymopt> initial guidesym value for identity orientation=    -20.46504764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59249980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31201315     iterations=     7 aa     0.791485E-01    -2.01950       -0.437123    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30234263     iterations=    14 aa      1.20562        -1.22275        0.473588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52441239     iterations=    11 aa     0.853017         2.20517        -2.31368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47045368     iterations=     7 aa      1.06919         1.06075         2.12652    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72135915     iterations=    11 aa      1.25248        -1.65679       -0.133970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22450469     iterations=    13 aa      1.71399         1.57401        0.631102    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42436597     iterations=    10 aa     0.868060       -0.973534        -1.44561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64314489     iterations=    13 aa      2.31727       -0.476375        0.604951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31201315     iterations=     7 aa    -0.275142        -2.03740       -0.654014    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30234263     iterations=    10 aa      1.34855         1.25002        -1.99678    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04729480     iterations=    11 aa    -0.429224        0.943085         2.15267    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04729480     iterations=    14 aa     0.987729       -0.447461        -2.34623    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04729480     iterations=    12 aa     -2.47392        0.871858        -1.06876    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04729480     iterations=     9 aa     0.702106        0.460038       -0.490062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47045368     iterations=     7 aa      1.23781        0.327819         1.26322    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04729480     iterations=    13 aa     -1.00278        -2.10189        0.288951    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04729480     iterations=    14 aa    -0.300207E-01    0.911844         1.43085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44963042     iterations=    10 aa    -0.137217       -0.162264       -0.957171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42095370     iterations=     9 aa    -0.775356E-01    -1.21646        0.484876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72135915     iterations=    10 aa      2.27363        0.400517         1.13933    
guidesymopt> BEST orientation guidesym value     -21.04729480     for aa     -1.002777080        -2.101893103        0.2889510582     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7294847     RMS=    0.6198754451E-02
guidesymcheck> mean and sd:         0.4036939388        0.2551923311 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4340689629        0.3236777356 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8049619190        2.4931461011       -3.5370513673
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67029 E=    -120.759487629468     steps=   78 RMS= 0.66874E-02 Markov E=    -120.729484685990     t=     4041.6
guidesymopt> initial guidesym value for identity orientation=    -20.33523554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39645975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57697119     iterations=    13 aa      1.75469         2.39792         1.37355    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77429557     iterations=    11 aa      1.12072       -0.925595E-01     1.60805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39645975     iterations=    22 aa     -2.51152        -1.84421       -0.760917E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14816549     iterations=    10 aa      1.15873       -0.964663         2.01406    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00347549     iterations=    11 aa    -0.659571        0.978775         2.46361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47305445     iterations=    17 aa      1.39210        0.936132         1.30821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62469940     iterations=    11 aa      1.28825        -2.48778        -1.65113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57697119     iterations=    16 aa     0.140352        0.994899        -1.71231    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00347549     iterations=    21 aa      3.20417       -0.778694         1.34130    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52145602     iterations=    12 aa     0.885419        -1.04670         2.66166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57697119     iterations=    11 aa      1.06809        -2.02073       -0.312742    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.00347549     iterations=    24 aa    -0.568392        -2.25383        0.524304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62469940     iterations=    14 aa     -1.15665        0.319285        -1.52785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29883969     iterations=    11 aa    -0.149294        -2.53868         1.76267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97270338     iterations=     8 aa     0.190154       -0.607600        0.755191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37710808     iterations=     9 aa    -0.257182E-01     1.48210        0.681220E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37710808     iterations=     7 aa      1.72366       -0.922335         1.59732    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50976129     iterations=    12 aa      1.92727         1.30047       -0.547633E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22696849     iterations=    11 aa    -0.499573       -0.810902         2.80691    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00347549     iterations=    14 aa     0.459474        -2.42398        0.929199    
guidesymopt> BEST orientation guidesym value     -21.00347549     for aa    -0.6595709764        0.9787750149         2.463612693     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7594876     RMS=    0.6687350391E-02
guidesymcheck> mean and sd:         0.4361299287        0.3179631365 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6730637892        1.6730637892       -3.6628748223
guidesymcheck> mean and sd:         0.4066196570        0.2577842066 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67030 E=    -120.906617577537     steps=   69 RMS= 0.78556E-02 Markov E=    -120.759487629468     t=     4041.7
guidesymopt> initial guidesym value for identity orientation=    -20.13754290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66419900    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16033515     iterations=    16 aa    -0.190456         2.28749        0.316895    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25679242     iterations=     8 aa     0.199645       -0.118840         2.41115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19278369     iterations=     8 aa     -1.64928        -1.21142        0.796799    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66419900     iterations=    12 aa      1.62257         2.01387        -1.37543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39733026     iterations=    15 aa      1.96332        0.761316       -0.246725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25679242     iterations=     9 aa     -3.16370       -0.676688E-01    0.279726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14601682     iterations=     7 aa     -2.22984        -1.36884       -0.652851    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93364234     iterations=     7 aa    -0.430095        -1.50481        0.431911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34759498     iterations=    16 aa    -0.443538         1.48941        0.466286    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25679242     iterations=    28 aa      2.59372        -1.89102       -0.260012    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74693849     iterations=    10 aa     0.407606        0.818080        0.533785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66419900     iterations=    19 aa     -1.21330         1.76776       -0.792836E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16033515     iterations=    25 aa      2.59272        0.343648        -1.13550    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25679242     iterations=    25 aa     0.209760       -0.111495         2.50739    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.74693849     iterations=    18 aa      1.03319       -0.123015        -1.73483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30213169     iterations=    10 aa     -2.00749         1.63860         1.66650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30213169     iterations=    12 aa     0.612041        -1.23316         1.89427    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74693849     iterations=     9 aa     -2.14816       -0.789482       -0.501642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25679242     iterations=    15 aa      2.73378        -1.65354       -0.268699    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.74693849     iterations=     8 aa     0.906134        0.265866       -0.996109    
guidesymopt> BEST orientation guidesym value     -20.74693849     for aa     0.9061340422        0.2658661679       -0.9961091507     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9066176     RMS=    0.7855555009E-02
guidesymcheck> mean and sd:         0.4573738408        0.3442119971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.0076302841        2.0076302841       -3.5868235102
guidesymcheck> mean and sd:         0.4340851409        0.2836590984 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67031 E=    -120.127085091180     steps=   68 RMS= 0.63871E-02 Markov E=    -120.906617577537     t=     4041.8
guidesymopt> initial guidesym value for identity orientation=    -19.96399531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06090724    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10342123     iterations=    13 aa     0.351055         1.05210        -1.49315    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23671792     iterations=    13 aa    -0.815906        -2.38436        -1.17710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87061802     iterations=     8 aa      2.43169         1.28298        0.655641    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77021619     iterations=    35 aa     -2.13156       -0.762665       -0.481567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18068824     iterations=    11 aa     -2.52366        -1.55920        -1.24464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46186769     iterations=     7 aa     -2.38851        -1.20572         1.39533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23584769     iterations=    16 aa    -0.147598        -2.03828        -2.05011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23539146     iterations=     5 aa      1.72035        -1.97516        -1.51713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03802406     iterations=     8 aa    -0.136060       -0.909133         1.56386    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.77021619     iterations=    13 aa      1.00829        0.338169E-01    -1.38917    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77021619     iterations=    16 aa      1.05893       -0.233892        -1.84224    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77021619     iterations=     9 aa      1.02766       -0.822355        -2.63493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01960400     iterations=    10 aa      1.33717       -0.912920         2.10237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10342123     iterations=     8 aa     0.440522        -2.11935       -0.342710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18068824     iterations=    17 aa    -0.731447        0.378149        0.837325    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77021619     iterations=    19 aa      3.28551       -0.682551         1.39402    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77021619     iterations=    20 aa      1.03974       -0.101600        -1.62666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17444157     iterations=    14 aa     -2.13536         2.30759        0.498714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01960400     iterations=    16 aa     -1.42717       -0.387291        -1.70581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46186769     iterations=    15 aa     0.421110       -0.876371       -0.281669    
guidesymopt> BEST orientation guidesym value     -20.77021619     for aa      1.008286188        0.3381692517E-01    -1.389165415     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.1270851     RMS=    0.6387057441E-02
guidesymcheck> mean and sd:         0.4441763404        0.3789253929 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089192505        0.3101512959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5264843842        1.6425632892       -3.8078140328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67032 E=    -120.101266584114     steps=   67 RMS= 0.68415E-02 Markov E=    -120.127085091180     t=     4041.9
guidesymopt> initial guidesym value for identity orientation=    -19.99328985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32354507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26414153     iterations=     8 aa     -2.29711        0.129250        -2.07771    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75739706     iterations=    14 aa     -1.89474         2.15777        -1.41146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03238379     iterations=    20 aa     -1.12576       -0.985579        -1.78905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70317429     iterations=    21 aa     0.848654         2.04473         1.44126    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75739706     iterations=    13 aa     -1.30253        -1.81249        0.176549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01009856     iterations=    12 aa      2.53047        0.893120         1.42500    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32354507     iterations=    25 aa     0.841738        -2.93995        -1.69142    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70317429     iterations=    15 aa      1.89198        0.110568        0.192114E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32354507     iterations=    18 aa     -1.15858        0.174038        -1.39931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09433156     iterations=     7 aa      1.15324         1.47642         1.73346    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23442088     iterations=    16 aa    -0.811808       -0.788436       -0.400813    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86448389     iterations=     9 aa     -2.47924        -1.08310        0.612237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32354507     iterations=    10 aa    -0.986248       -0.424345       -0.407555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02727317     iterations=     6 aa     -1.72271         1.41243         1.53155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09433156     iterations=     7 aa     -1.54720       -0.638413        0.978707    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.75739706     iterations=    18 aa     -1.55021        -1.59779        0.154849E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04447453     iterations=    11 aa    -0.345469         2.08427        0.609548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80390366     iterations=     8 aa      1.97773       -0.384096        0.206289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99757863     iterations=     8 aa     0.549708E-02   -0.141057E-01    0.983322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25841217     iterations=    16 aa     -1.06686       -0.265627         1.82257    
guidesymopt> BEST orientation guidesym value     -20.75739706     for aa     -1.894735706         2.157767661        -1.411458369     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1012666     RMS=    0.6841523924E-02
guidesymcheck> mean and sd:         0.4085999666        0.2999991568 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4017348198        1.4017348198       -3.8097366784
guidesymcheck> mean and sd:         0.4369368873        0.3504195197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5729386984        1.7151112172       -3.0115576126
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67033 E=    -118.246221302814     steps=   97 RMS= 0.63078E-02 Markov E=    -120.101266584114     t=     4042.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67034 E=    -118.524072674046     steps=   96 RMS= 0.65898E-02 Markov E=    -120.101266584114     t=     4042.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67035 E=    -119.436561711545     steps=  150 RMS= 0.78156E-02 Markov E=    -120.101266584114     t=     4042.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67036 E=    -120.236666104391     steps=  118 RMS= 0.75317E-02 Markov E=    -120.101266584114     t=     4042.2
guidesymopt> initial guidesym value for identity orientation=    -20.33873727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35025458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16155031     iterations=     8 aa      1.28648        0.388660        0.986631E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16155031     iterations=     8 aa     -1.78208        0.546081       -0.751990    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15530162     iterations=    17 aa     0.826585        -1.17837         1.97265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05581047     iterations=    14 aa      1.21086         1.54198        -1.80421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98381512     iterations=    12 aa     0.856922        -1.55697       -0.796751    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47967771     iterations=     9 aa     -2.42868       -0.510070        0.637038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24264853     iterations=    19 aa    -0.306102       -0.170691        -2.41270    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16363752     iterations=    13 aa    -0.788741         1.63943        -1.34284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10130248     iterations=     7 aa     0.777123         2.31357        -1.70771    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00709429     iterations=    14 aa     -2.37456       -0.376762E-01   -0.833037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16155031     iterations=     7 aa      1.30035        0.337007        0.314062E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35025458     iterations=    18 aa    -0.802314E-02    0.204699E-01    0.297231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35025458     iterations=    30 aa    -0.115422E-01    0.190602E-01    0.639127    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00709429     iterations=    11 aa      1.02646       -0.535805E-01    -1.59699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45061943     iterations=    19 aa     -2.51408       -0.766431        0.962715    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57509117     iterations=    16 aa     -1.30988         2.24955         1.48502    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38191908     iterations=    13 aa    -0.931218        0.357418        0.695680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57509117     iterations=    16 aa    -0.767002       -0.712567        0.138109    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47967771     iterations=    16 aa     -1.47872         1.91208       -0.398903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47967771     iterations=     8 aa     0.357832       -0.729353        -1.18858    
guidesymopt> BEST orientation guidesym value     -21.00709429     for aa      1.026464116       -0.5358049064E-01    -1.596992327     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2366661     RMS=    0.7531702736E-02
guidesymcheck> mean and sd:         0.3822189672        0.3171686122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        2.0200696842        2.0200696842       -3.3696954431
guidesymcheck> mean and sd:         0.3847124017        0.2898754573 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67037 E=    -119.592710565687     steps=   87 RMS= 0.51489E-02 Markov E=    -120.236666104391     t=     4042.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67038 E=    -120.058250834575     steps=   74 RMS= 0.49800E-02 Markov E=    -120.236666104391     t=     4042.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67039 E=    -120.240217936127     steps=   78 RMS= 0.65943E-02 Markov E=    -120.236666104391     t=     4042.3
guidesymopt> initial guidesym value for identity orientation=    -20.36162075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37556650    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43243849     iterations=    17 aa     0.269582        -1.01341       -0.889679    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09160930     iterations=     8 aa     0.798212E-01     1.39515         1.63128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26944066     iterations=    12 aa     0.179377       -0.844940        -1.67069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19639650     iterations=    19 aa    -0.490828        -1.06858        0.219440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15146758     iterations=    23 aa      1.81248        -1.12494        0.851108    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39206360     iterations=    11 aa     0.919845       -0.226159E-01     1.58445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40615241     iterations=    15 aa      2.29635       -0.168981E-01    0.788040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09160930     iterations=    11 aa      1.09326        0.540701       -0.180789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40615241     iterations=    16 aa    -0.734329E-01     1.05756        -1.42338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37556650     iterations=    14 aa    -0.302859E-01   -0.686794E-02     2.80950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06241910     iterations=    10 aa     0.145929        0.594964         2.11349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39206360     iterations=    12 aa     -1.81792         1.45776        0.194642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42586177     iterations=    15 aa     -1.16225        0.545350        -1.93697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42586177     iterations=    13 aa    -0.315820         2.32456         1.19886    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31325213     iterations=    12 aa      2.25331        -1.83878       -0.515565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31325213     iterations=    10 aa      2.53409         1.05261        0.129183E-02
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.43243849     iterations=     9 aa    -0.553359         2.11576       -0.571989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42586177     iterations=    13 aa      1.97845        0.705487       -0.376992    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13409976     iterations=    26 aa    -0.456466         1.03236         2.16158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22055220     iterations=     8 aa     -1.73627        -1.46457       -0.877230    
guidesymopt> BEST orientation guidesym value     -21.13409976     for aa    -0.4564658823         1.032364043         2.161584841     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2402179     RMS=    0.6594252411E-02
guidesymcheck> mean and sd:         0.3613479393        0.2517794636 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2844258935        1.2844258935       -3.9053529282
guidesymcheck> mean and sd:         0.3656747019        0.2591196829 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67040 E=    -120.241102570648     steps=  101 RMS= 0.40681E-02 Markov E=    -120.240217936127     t=     4042.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67041 E=    -118.741237927610     steps=  123 RMS= 0.62912E-02 Markov E=    -120.241102570648     t=     4042.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67042 E=    -120.698006964500     steps=  146 RMS= 0.56642E-02 Markov E=    -120.241102570648     t=     4042.6
guidesymopt> initial guidesym value for identity orientation=    -20.08848378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43846355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05667363     iterations=    14 aa     0.178927         1.31516       -0.831583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10789858     iterations=    18 aa     -1.30998       -0.375730        0.995512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49721163     iterations=    20 aa    -0.290760E-01    0.879942        -1.26724    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06886674     iterations=     8 aa    -0.230775        -1.83658        0.524670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24338874     iterations=     9 aa     0.570828         1.62251         2.41840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20973420     iterations=     8 aa     0.549479       -0.550235         2.29198    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48880706     iterations=    10 aa      2.10928        0.366196        -1.08390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17494361     iterations=     5 aa    -0.127832        -2.01173         2.00112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10548470     iterations=     5 aa     -1.81605         1.04774        -1.22117    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13855882     iterations=     7 aa      1.17396         2.25490       -0.327770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43846355     iterations=     9 aa     -1.20112       -0.291027         2.33701    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61146061     iterations=    14 aa     -2.92818        -1.38431        -1.42076    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61146061     iterations=     9 aa    -0.871449        -1.04504         2.77515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05902551     iterations=     8 aa     -1.51553       -0.961785        0.480088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43388299     iterations=    14 aa    -0.713913E-01     2.25769       -0.756105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56501368     iterations=     8 aa     0.463588        0.783819        0.372582    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31943098     iterations=    11 aa      1.20405        0.511616         1.92064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50331268     iterations=    23 aa     -1.73170        0.735278         1.77041    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60604263     iterations=     8 aa     0.848178         1.99297        0.591121    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22236106     iterations=    15 aa      1.26478        0.183424       -0.875680    
guidesymopt> BEST orientation guidesym value     -20.61146061     for aa     -2.928183092        -1.384311476        -1.420760046     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6980070     RMS=    0.5664214841E-02
guidesymcheck> mean and sd:         0.5142098031        0.3583725670 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5186797270        0.4161066733 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.1499277530        2.7441713578       -3.8541891259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67043 E=    -119.351524939741     steps=  115 RMS= 0.67772E-02 Markov E=    -120.698006964500     t=     4042.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67044 E=    -120.707369650021     steps=   79 RMS= 0.78126E-02 Markov E=    -120.698006964500     t=     4042.7
guidesymopt> initial guidesym value for identity orientation=    -20.05920710    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44279821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41692647     iterations=    11 aa     0.589567       -0.788584       -0.106750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22401155     iterations=     9 aa     -1.37681        -1.74952         1.42984    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60238531     iterations=    11 aa      1.91575         1.96265         1.36126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23355920     iterations=     7 aa     -1.75977       -0.796302       -0.262849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31230092     iterations=    10 aa     -1.48718         1.91679         1.99730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25027580     iterations=    14 aa     0.949875         2.05951         1.05210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50989914     iterations=     9 aa      1.16894        -1.25310         1.16349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41692647     iterations=    17 aa      1.12991        0.779679E-01     1.70582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41692647     iterations=    14 aa     -1.98997        0.937450        0.491976    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.60238531     iterations=    17 aa     0.929120         1.07838        -2.85539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25017506     iterations=     9 aa    -0.734876         1.20856        -1.93883    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.60238531     iterations=    11 aa      1.38656        -1.74309       -0.236773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25017506     iterations=    10 aa    -0.345526        -1.43651         2.12352    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61475866     iterations=    12 aa      1.98324        0.736521       -0.358126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16748269     iterations=     6 aa     0.865503       -0.768114         1.16483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10531602     iterations=     9 aa      1.58271         1.46122         1.87364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03936652     iterations=    10 aa    -0.334018        0.832466        0.642169    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.61475866     iterations=    10 aa    -0.855649         2.33852         1.37098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50989914     iterations=    22 aa     -1.05138         1.29000         1.07524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50989914     iterations=    16 aa     0.756197         1.41952       -0.754836    
guidesymopt> BEST orientation guidesym value     -20.61475866     for aa    -0.8556485275         2.338520461         1.370975656     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7073697     RMS=    0.7812613095E-02
guidesymcheck> mean and sd:         0.4528290289        0.2561461796 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2425266865        1.2425266865       -3.7730853098
guidesymcheck> mean and sd:         0.4839626861        0.3638384932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.2160448077        2.5698852921       -3.7580750781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67045 E=    -120.506462243540     steps=   92 RMS= 0.76399E-02 Markov E=    -120.707369650021     t=     4042.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67046 E=    -119.216717521181     steps=   98 RMS= 0.57861E-02 Markov E=    -120.707369650021     t=     4042.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67047 E=    -120.525555657473     steps=  108 RMS= 0.58612E-02 Markov E=    -120.707369650021     t=     4042.9
guidesymopt> initial guidesym value for identity orientation=    -19.94391286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73251392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01041283     iterations=    10 aa    -0.273560E-01    0.114329         1.36912    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09970587     iterations=    11 aa    -0.652257        -2.62599        0.735175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01268899     iterations=     8 aa      1.12387         1.26899        0.924695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45786403     iterations=    16 aa    -0.371220         2.12379       -0.703376    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51481970     iterations=     9 aa    -0.538609E-01    -1.17236         1.65246    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32064060     iterations=     6 aa      2.02220        -1.02662        -1.48227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50845187     iterations=    15 aa     0.674503       -0.696184        0.338532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32726867     iterations=    10 aa      2.51564       -0.790943E-01    0.439080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08591722     iterations=    10 aa     -1.74693        0.760706        -1.96490    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20558323     iterations=    19 aa      1.61223         1.20882       -0.462805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51481970     iterations=    12 aa      1.05694         1.88535        0.533752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23652757     iterations=    13 aa     -1.02810         1.75712        -1.03590    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73251392     iterations=     9 aa     0.678134        -2.38359         1.10099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56322398     iterations=    18 aa      1.45287         2.56968         1.60446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51481970     iterations=    12 aa    -0.590793       -0.866678        0.664715    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73251392     iterations=    16 aa      1.20154        -2.30161         1.25520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45786403     iterations=     7 aa     -2.06630        -1.62266         1.54246    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73251392     iterations=    17 aa     -1.66776        -1.44692       -0.622151E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56322398     iterations=     9 aa     0.324306        -2.20953       -0.787868    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73251392     iterations=     7 aa     -2.15667       -0.666300       -0.516524    
guidesymopt> BEST orientation guidesym value     -20.73251392     for aa     -2.156672832       -0.6663000226       -0.5165244660     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5255557     RMS=    0.5861211546E-02
guidesymcheck> mean and sd:         0.4427614818        0.3066864205 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4260263640        0.2876972538 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4783492300        1.7615557551       -3.6928722940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67048 E=    -120.351952781126     steps=   76 RMS= 0.57123E-02 Markov E=    -120.525555657473     t=     4043.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67049 E=    -120.497117664592     steps=  105 RMS= 0.69078E-02 Markov E=    -120.525555657473     t=     4043.1
guidesymopt> initial guidesym value for identity orientation=    -19.87293044    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08226847    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01918780     iterations=     7 aa      1.03688        -1.32677        0.378678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98197107     iterations=    14 aa     0.600219E-02   -0.629389        0.271176    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16786940     iterations=     8 aa    -0.173611        -1.17537        0.765250    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62777215     iterations=    13 aa    -0.156156        -1.02251        -1.29025    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71355086     iterations=    14 aa     0.816249        0.344458       -0.694355    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16745702     iterations=    13 aa     -1.03342        -1.33558       -0.974008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10889143     iterations=    12 aa     0.968034        -1.64062         1.90291    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98117764     iterations=    13 aa     -1.05695        0.722977         1.97237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62777215     iterations=    12 aa    -0.147071E-01     2.25264       -0.605509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87901714     iterations=    13 aa     -2.11386         1.20805        -2.08427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16745702     iterations=     9 aa    -0.586099         1.46536        0.638180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14978104     iterations=     7 aa      2.42446         1.08013        0.659541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03136699     iterations=     9 aa    -0.225627        0.237261         2.60425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03136699     iterations=    16 aa    -0.263099        0.224266         2.81126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16669275     iterations=    10 aa      1.03246         1.62610         1.92906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16745702     iterations=     6 aa    -0.922046         1.34285        0.980508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44802168     iterations=    22 aa      1.97947       -0.819876        0.462757    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71355086     iterations=    18 aa    -0.601476         1.00294         2.46056    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71355086     iterations=    10 aa     -2.41600        0.799266        -1.04404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88348557     iterations=     9 aa     -2.21536        0.623322        -1.72119    
guidesymopt> BEST orientation guidesym value     -20.71355086     for aa     -2.415999496        0.7992656509        -1.044038053     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4971177     RMS=    0.6907766810E-02
guidesymcheck> mean and sd:         0.4515558301        0.3403897382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7049775170        1.7049775170       -3.7344164282
guidesymcheck> mean and sd:         0.4267814278        0.2793562744 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67050 E=    -120.512950468273     steps=  123 RMS= 0.47745E-02 Markov E=    -120.497117664592     t=     4043.2
guidesymopt> initial guidesym value for identity orientation=    -20.26287595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44205472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64447014     iterations=    13 aa     0.574678         2.18354       -0.805890    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64447014     iterations=     8 aa      1.98099         1.64268        -1.36756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31498805     iterations=    10 aa     0.902251         1.67115        0.987064    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45301292     iterations=    17 aa    -0.811471        0.591972        0.190308    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92802749     iterations=    15 aa     -1.88855        -1.21687       -0.225624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63748312     iterations=    15 aa      2.18575        0.139805       -0.699054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44205472     iterations=    19 aa     -1.78829         2.66276       -0.949338E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92802749     iterations=    11 aa     -2.38526        0.824714        -1.10026    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64447014     iterations=    26 aa    -0.410305         2.11691       -0.305718    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92802749     iterations=    19 aa     0.308997         3.63044        -1.14767    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92802749     iterations=    12 aa      1.04690       -0.412845        -2.11990    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92802749     iterations=    14 aa    -0.404915         3.41824        -1.31851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16797178     iterations=     8 aa    -0.374421         1.76880        -1.67644    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44205472     iterations=    10 aa    -0.579244E-01    0.800116E-01     1.51072    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92802749     iterations=    13 aa    -0.887884        0.994987         2.74087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45301292     iterations=    12 aa     -1.13471       -0.496040         2.05900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08161111     iterations=    14 aa     0.609167        -1.91604         1.11551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08161111     iterations=    12 aa     -2.08054       -0.137908        -1.31398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44499293     iterations=    13 aa     0.576449       -0.460583        0.104150    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64447014     iterations=    18 aa    -0.326992         2.13652       -0.351375    
guidesymopt> BEST orientation guidesym value     -20.92802749     for aa    -0.4049150731         3.418244203        -1.318506196     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5129505     RMS=    0.4774462426E-02
guidesymcheck> mean and sd:         0.4730264177        0.4326118078 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.0208803209        2.0208803209       -3.8071525961
guidesymcheck> mean and sd:         0.3894944380        0.2838751638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3545875614        3.3754678822       -3.8071525961
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67051 E=    -119.308583034935     steps=  116 RMS= 0.64300E-02 Markov E=    -120.512950468273     t=     4043.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67052 E=    -120.488624430262     steps=   74 RMS= 0.79583E-02 Markov E=    -120.512950468273     t=     4043.3
guidesymopt> initial guidesym value for identity orientation=    -20.43396369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47067741    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98288564     iterations=     8 aa     -2.10193       -0.542360        -1.36097    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56665466     iterations=    13 aa     -1.45152       -0.593944        -2.87031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17710415     iterations=    11 aa      2.35223        0.356403E-01    0.307433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05651878     iterations=    10 aa    -0.251857       -0.491895       -0.704600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30987473     iterations=    14 aa      1.28232        -1.02570         2.49333    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05584728     iterations=     8 aa      1.62223       -0.543660        -2.21377    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.08333412     iterations=    12 aa      1.03912       -0.175785        -1.73392    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63616880     iterations=    11 aa      1.02328        -1.92142       -0.425035    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08333412     iterations=    14 aa      1.02140       -0.765367        -2.56640    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08333412     iterations=    20 aa     -1.47689         2.67017        -1.44577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63616880     iterations=    13 aa      1.95857       -0.918727        0.319523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51489536     iterations=    13 aa     0.375772       -0.702588       -0.905884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17257936     iterations=    10 aa     0.328358         1.10774       -0.876023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20384181     iterations=     7 aa     0.515208        0.547566        -3.03918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51738887     iterations=     7 aa      1.59216        0.751218        -1.66380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27319021     iterations=    12 aa     -1.17476         1.25206        -1.92170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25381378     iterations=    11 aa    -0.678542        -2.15101        0.137464    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08333412     iterations=    16 aa     0.418250        0.829982        0.612421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27319021     iterations=    12 aa    -0.379012         2.19480         1.81319    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47067741     iterations=     9 aa    -0.136846E-01    0.337618E-01    -1.59516    
guidesymopt> BEST orientation guidesym value     -21.08333412     for aa      1.021403753       -0.7653672124        -2.566399152     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4886244     RMS=    0.7958337654E-02
guidesymcheck> mean and sd:         0.4072339653        0.3317472832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.4316246158        1.4316246158       -3.9356188641
guidesymcheck> mean and sd:         0.4418545467        0.3986609892 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7680511766        2.3726687786       -3.3144195849
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67053 E=    -120.049208546255     steps=  110 RMS= 0.70826E-02 Markov E=    -120.488624430262     t=     4043.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67054 E=    -120.415460972428     steps=  121 RMS= 0.75203E-02 Markov E=    -120.488624430262     t=     4043.5
guidesymopt> initial guidesym value for identity orientation=    -20.37838160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53185259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51418310     iterations=     9 aa      1.36647         1.99160        -1.16413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51418310     iterations=     9 aa     -2.49587       -0.483911         1.33706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35846846     iterations=     6 aa     -2.04554        0.281710         2.20174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42756458     iterations=    16 aa      2.23125        -2.15971        0.134978E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10769488     iterations=    13 aa     -2.36674        0.440480       -0.992469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51418310     iterations=     6 aa      1.04329       -0.350954         1.40162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35846846     iterations=    11 aa     -1.92278       -0.580721        -1.76583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51418310     iterations=    15 aa    -0.247183        -1.05490        -1.28147    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58520138     iterations=    11 aa    -0.192633        -1.13099         1.31789    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51418310     iterations=    14 aa     0.500796       -0.868476        0.888298E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12761372     iterations=    18 aa     0.389506        0.607961        -2.72193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03308478     iterations=     5 aa      1.76328       -0.114575         1.22582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53185259     iterations=    19 aa    -0.668443        0.733560       -0.155003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20287835     iterations=     9 aa     -1.02345       -0.985957        0.608493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51418310     iterations=    10 aa     0.690448       -0.742561        0.501882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83786562     iterations=    15 aa      1.17329       -0.491770       -0.783655    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58520138     iterations=    18 aa      1.20787         1.72516        0.352096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02621425     iterations=     8 aa    -0.287035E-01     2.56576        -1.44050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20287835     iterations=    11 aa     -1.38133       -0.249818       -0.367985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58520138     iterations=     9 aa     -1.48430         2.19700         1.54040    
guidesymopt> BEST orientation guidesym value     -21.10769488     for aa     -2.366744016        0.4404801937       -0.9924693545     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4154610     RMS=    0.7520332469E-02
guidesymcheck> mean and sd:         0.4219405978        0.3914235179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4204942359        0.3698266970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67055 E=    -120.042804899528     steps=  137 RMS= 0.76536E-02 Markov E=    -120.415460972428     t=     4043.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67056 E=    -118.830208224041     steps=  148 RMS= 0.71546E-02 Markov E=    -120.415460972428     t=     4043.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67057 E=    -120.448423769336     steps=   70 RMS= 0.77000E-02 Markov E=    -120.415460972428     t=     4043.7
guidesymopt> initial guidesym value for identity orientation=    -20.26038050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53586619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50547384     iterations=     9 aa     0.157092         2.24962        0.981232    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89450111     iterations=     9 aa      1.72200        -2.26128        0.288167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29004726     iterations=     7 aa      1.26126        -1.30395         1.24567    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03254473     iterations=     8 aa     0.721106        -2.37659         1.13974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44955543     iterations=    17 aa     0.304851       -0.968246       -0.364394    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03254473     iterations=    11 aa     0.914482        -1.23725        -2.98053    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17467060     iterations=     8 aa     -2.08213         1.49959         1.63109    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15651923     iterations=    11 aa     -1.66109         2.13516         2.17878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15651923     iterations=    11 aa     -1.33319        0.891182        -1.60768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44955543     iterations=    15 aa     0.866553E-01    -1.03343       -0.767459    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03254473     iterations=     8 aa     -1.37447        -1.71620        0.156699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44955543     iterations=    10 aa     0.948784       -0.485740         1.07916    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03254473     iterations=    13 aa     -2.33267        0.840780        -1.13367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50547384     iterations=    10 aa      1.85874        -1.81878        -1.50006    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03254473     iterations=    23 aa     -2.31598       -0.585797E-01   -0.792443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31807239     iterations=    13 aa    -0.381716E-01    0.378189E-02    0.649757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44955543     iterations=    11 aa    -0.149984        -1.06612        -1.17132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31807239     iterations=     9 aa    -0.386575E-01    0.118158E-02    0.786137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91992571     iterations=    14 aa     0.193476       -0.546943        0.978740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31807239     iterations=    12 aa    -0.840423E-02    0.432862E-01    -1.91046    
guidesymopt> BEST orientation guidesym value     -21.03254473     for aa     -2.332670074        0.8407800649        -1.133673577     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4484238     RMS=    0.7699950858E-02
guidesymcheck> mean and sd:         0.4276419093        0.3895121858 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4391751856        0.3863042946 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67058 E=    -120.037581741571     steps=   82 RMS= 0.71502E-02 Markov E=    -120.448423769336     t=     4043.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67059 E=    -119.712430165382     steps=   80 RMS= 0.68110E-02 Markov E=    -120.448423769336     t=     4043.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67060 E=    -120.202507555869     steps=  104 RMS= 0.77201E-02 Markov E=    -120.448423769336     t=     4043.9
guidesymopt> initial guidesym value for identity orientation=    -19.89933998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95285337    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39514259     iterations=    13 aa    -0.835364         1.10273         2.57182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91117889     iterations=     8 aa    -0.384515        -1.51977       -0.395606    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39514259     iterations=    14 aa     0.127502        -2.32661        0.935673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78801721     iterations=    16 aa      1.58141        -1.36988        0.816449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37152258     iterations=    12 aa    -0.223820         1.07672        -1.25137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84013480     iterations=    12 aa      1.38117        0.341854        -1.36653    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83844228     iterations=    15 aa     -1.18413         1.33895        -1.82327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84013480     iterations=    10 aa    -0.652293        -1.73829        0.223746    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.39514259     iterations=     9 aa     -2.31551        0.111785       -0.906288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37152258     iterations=    10 aa    -0.782406        0.655495       -0.402297E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10325368     iterations=    14 aa     0.930789       -0.293492         1.11114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75234641     iterations=     7 aa     -1.21142        0.889691         1.96745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91117889     iterations=     6 aa    -0.822052        -1.39248       -0.840091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84013480     iterations=     8 aa     -2.21411        0.625504        -1.68103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06675928     iterations=     7 aa     -1.05074        0.382645        -1.87007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19012019     iterations=    10 aa     -2.17424         1.01663        0.127409    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83844228     iterations=    15 aa      1.65059       -0.704460        -1.07559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82458810     iterations=    10 aa     0.416575        0.187598        -2.66028    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84013480     iterations=     8 aa      1.23723        0.577007        -1.04553    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10325368     iterations=    16 aa     -2.21709        0.641737        0.670027    
guidesymopt> BEST orientation guidesym value     -20.39514259     for aa    -0.8353640116         1.102732094         2.571823270     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2025076     RMS=    0.7720102529E-02
guidesymcheck> mean and sd:         0.5082517921        0.3841832187 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5086806353        0.4057714895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67061 E=    -120.048248616586     steps=   85 RMS= 0.65558E-02 Markov E=    -120.202507555869     t=     4044.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67062 E=    -120.029287792653     steps=   81 RMS= 0.71956E-02 Markov E=    -120.202507555869     t=     4044.0
guidesymopt> initial guidesym value for identity orientation=    -19.94238352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25280148    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64292873     iterations=    11 aa     -1.82083        -1.15082       -0.179688    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11242875     iterations=    15 aa      2.25364        0.228079       -0.663329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65483160     iterations=    13 aa     -1.24361         1.51283        0.843284    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01630012     iterations=     8 aa    -0.707549        -1.43725         1.29422    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64292873     iterations=    13 aa     0.936550        0.379072       -0.610731    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64292873     iterations=    11 aa      1.03308       -0.976856        -2.61253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07730705     iterations=    23 aa     -1.11689        0.732617        -2.66373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00611472     iterations=    11 aa    -0.667133       -0.904139       -0.139648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93850756     iterations=    17 aa     0.915422        -2.29048       -0.629468    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11242875     iterations=    19 aa      1.44849         1.64018        0.167281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07730705     iterations=    10 aa    -0.145017       -0.955893        0.962608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94020855     iterations=     7 aa    -0.947847       -0.852777        0.926704E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03336088     iterations=    14 aa      2.69738         1.64636        0.149745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27567415     iterations=    13 aa     -1.55204         1.35787       -0.112338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93850756     iterations=    15 aa    -0.654877       -0.892384         2.70058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65723815     iterations=    13 aa     -2.59975       -0.515585        -1.65868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59313826     iterations=     5 aa     -1.95510        -1.76987       -0.401660    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25280148     iterations=     7 aa     -1.01354       -0.820859         2.48566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83526681     iterations=    10 aa     0.583501        -1.03911        -1.65537    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93850756     iterations=    17 aa    -0.821845       -0.147763         1.30717    
guidesymopt> BEST orientation guidesym value     -20.64292873     for aa     0.9365497471        0.3790723814       -0.6107310969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0292878     RMS=    0.7195559523E-02
guidesymcheck> mean and sd:         0.4617626546        0.4199152056 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.2593243354        2.2593243354       -2.8531902134
guidesymcheck> mean and sd:         0.4721099874        0.4144883302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0315702031        3.2055507901       -3.7788764765
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67063 E=    -120.030125443962     steps=   54 RMS= 0.73935E-02 Markov E=    -120.029287792653     t=     4044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67064 E=    -119.647845273465     steps=   88 RMS= 0.69392E-02 Markov E=    -120.030125443962     t=     4044.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67065 E=    -119.721655068380     steps=   79 RMS= 0.76219E-02 Markov E=    -120.030125443962     t=     4044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67066 E=    -120.032278894163     steps=   52 RMS= 0.78084E-02 Markov E=    -120.030125443962     t=     4044.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67067 E=    -120.032609465018     steps=   73 RMS= 0.54540E-02 Markov E=    -120.032278894163     t=     4044.3
guidesymopt> initial guidesym value for identity orientation=    -19.90512529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90941313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61782748     iterations=    11 aa     0.965123         1.90080         1.95340    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.97555814     iterations=    11 aa     -1.93653        0.807364        0.700068    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71725483     iterations=    16 aa     -1.65133         2.13691        0.559762    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86671192     iterations=     9 aa     -1.28327       -0.268564       -0.859427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90941313     iterations=     9 aa     -3.13118        0.327392       -0.221741E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.10611889     iterations=    17 aa    -0.804595       -0.519978       -0.220669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74960717     iterations=    18 aa     -1.49597        -1.04166        0.997811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87483485     iterations=    12 aa      1.19970         1.13182        -1.20244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97921322     iterations=    10 aa     -1.30386        0.348133        -1.88023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72167969     iterations=     8 aa     0.170207        0.407908        -2.67234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04143420     iterations=     9 aa    -0.425701        -1.02990        0.320544    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71628804     iterations=     8 aa     0.158684         1.06749         1.28040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25674377     iterations=    11 aa     0.496343         1.15588        -2.32424    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71628804     iterations=     9 aa     -2.21023       -0.265459       -0.685539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25674377     iterations=    19 aa     0.361595         1.15006        -2.15110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91658581     iterations=    15 aa    -0.827914        0.334439E-01    0.441819    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71628804     iterations=    11 aa     -1.12368        -1.84982        0.354677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97925400     iterations=    14 aa      1.59971         2.34795         1.15578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04143420     iterations=    11 aa    -0.160675        -1.12940        0.767424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25674377     iterations=     7 aa    -0.590420        0.765224       -0.416876    
guidesymopt> BEST orientation guidesym value     -20.71628804     for aa     -1.123682354        -1.849821125        0.3546769920     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0326095     RMS=    0.5454004804E-02
guidesymcheck> mean and sd:         0.4440931009        0.3636150751 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4641046782        0.4308812378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.2259586301        2.6849701272       -2.8534281621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67068 E=    -119.011968173604     steps=  117 RMS= 0.67012E-02 Markov E=    -120.032609465018     t=     4044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67069 E=    -119.505996486850     steps=   64 RMS= 0.63651E-02 Markov E=    -120.032609465018     t=     4044.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67070 E=    -119.325250961027     steps=  157 RMS= 0.67628E-02 Markov E=    -120.032609465018     t=     4044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67071 E=    -119.545395294584     steps=   78 RMS= 0.76221E-02 Markov E=    -120.032609465018     t=     4044.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67072 E=    -120.027831857442     steps=   87 RMS= 0.65576E-02 Markov E=    -120.032609465018     t=     4044.6
guidesymopt> initial guidesym value for identity orientation=    -19.95098359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02513330    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11005018     iterations=     8 aa     -1.03989        0.614671        -2.23282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06897192     iterations=    11 aa     -2.16865       -0.324923         1.25964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06897192     iterations=     7 aa      1.17757       -0.405984        0.916347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75622383     iterations=    12 aa     0.588535         1.79072         2.05757    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32637484     iterations=     9 aa     0.346621        -1.09341        -1.16774    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66066511     iterations=    21 aa      1.05524        0.721392E-01    -1.16940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94749985     iterations=     8 aa     -1.18043        -1.28273        -1.05404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06897192     iterations=    17 aa      1.40196        0.405346         1.94670    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02513330     iterations=    36 aa     0.458908E-02    0.845274E-01   -0.782723    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75622383     iterations=     9 aa      1.43171       -0.273919       -0.175748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00900251     iterations=     8 aa      1.53128        0.799066        0.328798    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93284613     iterations=     6 aa      1.80602       -0.807186E-01    -2.21404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23265841     iterations=     8 aa    -0.937225        0.272891        0.788670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78071362     iterations=     9 aa    -0.201865         1.17833        -2.34915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23265841     iterations=    12 aa     -1.06674       -0.448818         2.01864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23265841     iterations=     8 aa      1.15266        -1.89157       -0.349611    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.66066511     iterations=    11 aa      1.07256        0.337203E-02    -1.28674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67625855     iterations=    10 aa     0.185263         1.98095        -2.06783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68007539     iterations=    10 aa     -1.69707         1.16680         1.21742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68282730     iterations=     6 aa     -1.62364       -0.257564         2.61522    
guidesymopt> BEST orientation guidesym value     -20.66066511     for aa      1.055239473        0.7213924608E-01    -1.169404033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0278319     RMS=    0.6557585723E-02
guidesymcheck> mean and sd:         0.4630021991        0.4251489045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.2539743025        2.2539743025       -2.8591695798
guidesymcheck> mean and sd:         0.4683277054        0.4112439291 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9838121194        3.1682484446       -3.7790843108
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67073 E=    -119.468120073586     steps=   83 RMS= 0.64864E-02 Markov E=    -120.027831857442     t=     4044.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67074 E=    -120.177315158361     steps=   84 RMS= 0.71962E-02 Markov E=    -120.027831857442     t=     4044.7
guidesymopt> initial guidesym value for identity orientation=    -19.85359948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43823009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83763084     iterations=    10 aa    -0.734532       -0.890676        -1.91927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09272749     iterations=     8 aa     0.871019         1.70065         1.21356    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58603806     iterations=    10 aa    -0.467091        0.772357        0.884198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58603806     iterations=     9 aa      2.08934        -1.31594        0.926571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89142154     iterations=     9 aa     -2.06891       -0.134970        -1.32515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71970399     iterations=    18 aa    -0.159634E-01    0.399057         2.90078    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.43823009     iterations=    14 aa     0.429502         2.30601        -1.30948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79192175     iterations=     8 aa     0.911852        0.634487         1.31377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84909230     iterations=    21 aa      1.78543        0.839393         1.95027    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85567318     iterations=    10 aa    -0.590240       -0.536598         2.97174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38809080     iterations=    13 aa     0.520868        0.846448        0.573608    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83763084     iterations=    13 aa      1.26786        0.127994         2.34753    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91895133     iterations=     8 aa    -0.520572         2.14658         1.53786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59598647     iterations=    13 aa     -1.19004       -0.864513        -1.35736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83763084     iterations=     9 aa    -0.971962         1.94998        0.108856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19546421     iterations=    16 aa    -0.336074       -0.903237        0.928586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85378224     iterations=    11 aa     -1.78117        0.636538         2.34418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72140890     iterations=     7 aa     0.601017         1.44184         1.43988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91895133     iterations=    13 aa     -1.38525        0.590165        -1.71245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04304391     iterations=    17 aa     0.105813        0.586211E-01    -2.62546    
guidesymopt> BEST orientation guidesym value     -20.43823009     for aa     0.4295021286         2.306006837        -1.309478114     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1773152     RMS=    0.7196224232E-02
guidesymcheck> mean and sd:         0.4639364751        0.3551665346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6928869052        1.6928869052       -3.3315449454
guidesymcheck> mean and sd:         0.4436293166        0.3230738732 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67075 E=    -120.177409449433     steps=   83 RMS= 0.77097E-02 Markov E=    -120.177315158361     t=     4044.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67076 E=    -119.676317758496     steps=  144 RMS= 0.75932E-02 Markov E=    -120.177409449433     t=     4044.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67077 E=    -120.151920506430     steps=  109 RMS= 0.62370E-02 Markov E=    -120.177409449433     t=     4044.9
guidesymopt> initial guidesym value for identity orientation=    -19.51102837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35951381    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35951381     iterations=    10 aa     0.527865E-01    -1.28578        -1.62991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96723741     iterations=    11 aa      1.07073       -0.783858         2.66715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.48443624     iterations=     8 aa      1.99911       -0.466558        0.459247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64326944     iterations=    28 aa    -0.167822E-01     1.01116        -1.22222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17513035     iterations=    17 aa     -2.48520        0.768739       -0.944511    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72769230     iterations=    16 aa     -1.97797        0.748276       -0.326291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64228511     iterations=    11 aa     -1.23181       -0.487435         2.47305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85382018     iterations=    14 aa    -0.194166        -1.75636        0.226524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74574022     iterations=    10 aa     -1.48390        0.821374       -0.500135    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35951381     iterations=    11 aa    -0.407418        -1.38491        -2.17255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.41821327     iterations=     6 aa     0.402241       -0.776868        0.128639E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59916330     iterations=    11 aa      2.42676       -0.976078        0.237840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48700747     iterations=     9 aa     0.351348        -2.35962        -1.35322    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42805143     iterations=    11 aa    -0.390778         2.27251       -0.121310    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63591011     iterations=     8 aa      2.89206        0.239090       -0.198171    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72769230     iterations=     7 aa     0.670146       -0.967790        -1.57145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17513035     iterations=    16 aa    -0.461496        -2.39168        0.583992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74139283     iterations=    13 aa     -1.37305         1.11129        -1.93403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26280879     iterations=     8 aa      1.78634         1.28514       -0.130400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96723741     iterations=     9 aa     -1.16232        0.271861        -2.29325    
guidesymopt> BEST orientation guidesym value     -20.35951381     for aa      1.092195712       -0.3351631551        0.5436727972     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1519205     RMS=    0.6236954147E-02
guidesymcheck> mean and sd:         0.4321777420        0.3850826941 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.3426451777        2.3426451777       -3.3807441489
guidesymcheck> mean and sd:         0.4795199156        0.4559506202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.7289316454        5.0715768231       -3.3807441489
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67078 E=    -119.529414635090     steps=   82 RMS= 0.69471E-02 Markov E=    -120.151920506430     t=     4045.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67079 E=    -118.908910027070     steps=   86 RMS= 0.75275E-02 Markov E=    -120.151920506430     t=     4045.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67080 E=    -119.429741403579     steps=  101 RMS= 0.77745E-02 Markov E=    -120.151920506430     t=     4045.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67081 E=    -119.714563340455     steps=  116 RMS= 0.72001E-02 Markov E=    -120.151920506430     t=     4045.2
guidesymopt> initial guidesym value for identity orientation=    -19.74808332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89199541    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29531484     iterations=    11 aa     -2.09587       -0.640015         1.14729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10989490     iterations=    10 aa    -0.965714       -0.351521E-01    -2.00737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10989490     iterations=    11 aa     -1.08514        0.446191        -2.76895    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03543058     iterations=    17 aa      2.27569        -1.81066         1.32199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57369870     iterations=    12 aa     -1.48007       -0.614636        -2.58092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03543058     iterations=    15 aa    -0.732405E-01    -2.39594        0.707909    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58104802     iterations=     9 aa     0.717566         1.39875       -0.797461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64257577     iterations=     8 aa    -0.937179         1.13135         1.57843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49954045     iterations=     7 aa     0.855791E-01    0.619058        0.555177E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85104526     iterations=     8 aa    -0.682150       -0.167250         1.79108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90342483     iterations=    10 aa     -1.26167         2.37943        -1.71968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.51823109     iterations=     7 aa    -0.889724         1.29978       -0.276386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85104526     iterations=    11 aa      2.54567       -0.441724        0.399949    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.29531484     iterations=    10 aa     -1.25203         1.55870       -0.338562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95210512     iterations=     9 aa     0.519989         1.05465        -2.13497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64257577     iterations=     8 aa     0.594415         1.15361       -0.393374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63289368     iterations=     9 aa    -0.388207        -1.15974         2.72115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61994878     iterations=     7 aa      2.04002        0.717895        0.119820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10989490     iterations=     8 aa      1.94385         1.39484       -0.471691    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64257577     iterations=    12 aa     0.461266        -1.85309        0.674829    
guidesymopt> BEST orientation guidesym value     -20.29531484     for aa     -2.095868732       -0.6400145094         1.147290430     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7145633     RMS=    0.7200066924E-02
guidesymcheck> mean and sd:         0.5077801697        0.5155833923 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        2.3208547655        2.3208547655       -3.5414106472
      28        2.4099664935        2.4099664935       -3.3208247091
guidesymcheck> suggest replacing atom       28 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67082 E=     -118.5825560140 steps=   60 RMS= 0.68359E-02                               t=     4045.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67083 E=     -118.5108369661 steps=   59 RMS= 0.61449E-02                               t=     4045.3
guidesymcheck> mean and sd:         0.4959032741        0.4547073871 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.0987567148        4.5087232083       -3.4985955888
      30        2.1510283026        3.4139309779       -3.3411942798
guidesymcheck> suggest replacing atom       30 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67084 E=     -118.7508579030 steps=   89 RMS= 0.65555E-02                               t=     4045.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67085 E=     -119.6994951832 steps=   84 RMS= 0.71073E-02                               t=     4045.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67086 E=    -119.143307928715     steps=   82 RMS= 0.64380E-02 Markov E=    -119.714563340455     t=     4045.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67087 E=    -119.805589261669     steps=   74 RMS= 0.76351E-02 Markov E=    -119.714563340455     t=     4045.5
guidesymopt> initial guidesym value for identity orientation=    -19.73177012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41921269    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41921269     iterations=    10 aa    -0.328539        -1.39808        -1.99131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11332837     iterations=     9 aa     -2.01927         1.22295        -1.34282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79397675     iterations=    13 aa    -0.144401        -2.23885        -1.77809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.41032468     iterations=     8 aa      1.75750       -0.707144         1.21691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73038839     iterations=     8 aa    -0.455790         1.33948        0.995922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48478876     iterations=    12 aa    -0.195716        0.624520        0.901740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11332837     iterations=    14 aa     0.125575         1.23829         1.51364    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22880317     iterations=    17 aa     -2.10951         1.87590         1.42398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79397675     iterations=     8 aa     -1.27186        0.498790       -0.146220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22880317     iterations=    10 aa      2.33133        0.159144       -0.806594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63001722     iterations=    17 aa      1.50908        -1.51702        0.692671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22880317     iterations=    15 aa     -1.16851         2.27782         1.21446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75814387     iterations=    10 aa    -0.396676E-02    -3.56459        0.920421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.57284743     iterations=    11 aa     0.131247         1.59557         2.65141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65807271     iterations=     7 aa      1.45872        0.436618        0.158505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79397675     iterations=    13 aa     0.527824        -1.96067        -1.40683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87108716     iterations=    11 aa    -0.609212E-01   -0.609307E-01     1.18791    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.41921269     iterations=    14 aa     -2.10020       -0.275104        0.979233    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22880317     iterations=    11 aa    -0.200144       -0.958505         1.00341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79397675     iterations=    17 aa     -1.38570       -0.731183E-01    0.568530    
guidesymopt> BEST orientation guidesym value     -20.41921269     for aa    -0.3285389453        -1.398076214        -1.991309379     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8055893     RMS=    0.7635139954E-02
guidesymcheck> mean and sd:         0.4677671192        0.4208100242 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7670575793        1.7670575793       -3.0063502025
      28        2.1194807172        2.1194807172       -3.2825647344
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67088 E=     -118.7292599625 steps=   99 RMS= 0.76893E-02                               t=     4045.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67089 E=     -118.9336887465 steps=   59 RMS= 0.72150E-02                               t=     4045.6
guidesymcheck> mean and sd:         0.4412135904        0.4058163253 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.7425701663        2.8240651753       -3.5958262384
      30        1.9271125599        2.1760726075       -2.6344442621
guidesymcheck> suggest replacing atom       30 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67090 E=     -118.7868309801 steps=   84 RMS= 0.59837E-02                               t=     4045.7
guidesymcheck> suggest replacing atom       42 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67091 E=     -118.6156643812 steps=   49 RMS= 0.70732E-02                               t=     4045.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67092 E=    -119.140586989080     steps=  115 RMS= 0.76138E-02 Markov E=    -119.805589261669     t=     4045.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67093 E=    -119.510192341383     steps=   74 RMS= 0.79783E-02 Markov E=    -119.805589261669     t=     4045.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67094 E=    -119.105313399393     steps=   69 RMS= 0.78536E-02 Markov E=    -119.805589261669     t=     4045.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67095 E=    -118.979882999982     steps=   98 RMS= 0.59675E-02 Markov E=    -119.805589261669     t=     4045.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67096 E=    -119.464911230401     steps=  129 RMS= 0.64829E-02 Markov E=    -119.805589261669     t=     4046.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67097 E=    -119.451541166686     steps=  180 RMS= 0.41177E-02 Markov E=    -119.805589261669     t=     4046.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67098 E=    -119.812112971905     steps=   79 RMS= 0.62277E-02 Markov E=    -119.805589261669     t=     4046.1
guidesymopt> initial guidesym value for identity orientation=    -19.65856521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28963785    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06316956     iterations=    10 aa      1.19560         1.93376        0.243819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99566323     iterations=    14 aa      1.43842        -1.63666        0.836331E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86469337     iterations=     9 aa     -1.31173        -1.26099         1.55153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74736100     iterations=    21 aa    -0.801090         1.54301        0.579076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78019507     iterations=    17 aa      2.39543         1.23783       -0.289977E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28963785     iterations=    20 aa      2.85912         1.32533        -1.85222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06316956     iterations=    12 aa     -2.21610         1.87976         1.36320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06316956     iterations=    12 aa    -0.742349       -0.483425       -0.392257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55790353     iterations=    14 aa      1.97106        -1.11156       -0.332421    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.55924042     iterations=    17 aa    -0.460633E-03     1.37142        -2.24549    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86469337     iterations=     9 aa     -1.54882       -0.600777        0.975738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66809118     iterations=    18 aa      1.90545       -0.848055        -2.68917    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06316956     iterations=    10 aa     0.537061        -1.01545         2.33141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96068107     iterations=    17 aa    -0.433792        -2.24816        0.663064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60954951     iterations=    21 aa     -1.56935       -0.345680        0.339554E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60954951     iterations=    13 aa     -1.61808        0.140850       -0.435556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99566323     iterations=     9 aa     0.802131         1.00200        -2.37859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74538082     iterations=    12 aa     0.861648        0.548038         2.66543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66809118     iterations=     8 aa     -2.17985       -0.259966        -1.56433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66809118     iterations=    10 aa     -2.42557        0.730065        -1.93646    
guidesymopt> BEST orientation guidesym value     -20.28963785     for aa      2.859121682         1.325330013        -1.852219283     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8121130     RMS=    0.6227740408E-02
guidesymcheck> mean and sd:         0.4942195887        0.5029724681 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        2.1934521288        2.1934521288       -2.9488248908
      50        2.6104424189        2.6104424189       -3.7389567411
guidesymcheck> suggest replacing atom       50 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67099 E=     -118.8147887449 steps=   86 RMS= 0.75798E-02                               t=     4046.2
guidesymcheck> suggest replacing atom       30 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67100 E=     -118.7806303092 steps=   46 RMS= 0.76933E-02                               t=     4046.2
guidesymcheck> mean and sd:         0.4945989890        0.4401627572 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0479607272        2.2315335466       -3.3065461469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67101 E=    -119.349050570624     steps=  109 RMS= 0.44782E-02 Markov E=    -119.812112971905     t=     4046.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67102 E=    -119.302563734801     steps=  148 RMS= 0.70551E-02 Markov E=    -119.812112971905     t=     4046.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67103 E=    -119.543667554833     steps=  137 RMS= 0.72039E-02 Markov E=    -119.812112971905     t=     4046.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67104 E=    -120.117897672926     steps=  106 RMS= 0.79546E-02 Markov E=    -119.812112971905     t=     4046.5
guidesymopt> initial guidesym value for identity orientation=    -19.91000085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42568385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86521512     iterations=    17 aa    -0.535716        -1.34390        0.657127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67237894     iterations=    12 aa    -0.746571         2.07307        -2.07887    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54844254     iterations=    10 aa     -1.61438         1.16999        0.327320E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82707798     iterations=     8 aa     0.675680        0.631809         2.24703    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73490739     iterations=     8 aa     -1.09227       -0.317595        0.868204E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40554930     iterations=     7 aa      1.91821         1.17073       -0.211981    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06179860     iterations=     7 aa     0.383631E-02    -1.69064        0.301933    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42568385     iterations=    10 aa    -0.190426E-02    -2.57041        0.774932    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54844254     iterations=    12 aa     0.686738       -0.937754       -0.507436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86521512     iterations=     8 aa     0.964978        -1.56140         2.08683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91987117     iterations=    15 aa     -1.73284       -0.353984        0.456010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00574528     iterations=    11 aa     -1.29289        0.386425        0.293320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06848954     iterations=     9 aa      2.88503        -1.32518        0.329929    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54844254     iterations=    12 aa    -0.813993E-01    -1.32922        -1.70978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73490739     iterations=     8 aa      1.93203       -0.822191       -0.797415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08865523     iterations=    12 aa      2.33064        0.241390        0.958561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40554930     iterations=    13 aa    -0.258081         2.42400        0.949551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06848954     iterations=     8 aa    -0.161351        0.233311         2.53660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05177392     iterations=     8 aa     0.752555        -1.99940        0.170364    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81549292     iterations=     8 aa     -1.58803         1.39890        -1.84050    
guidesymopt> BEST orientation guidesym value     -20.54844254     for aa    -0.8139934176E-01    -1.329218413        -1.709775190     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1178977     RMS=    0.7954623186E-02
guidesymcheck> mean and sd:         0.4301028784        0.4439010365 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        2.1919592361        2.1919592361       -3.3666248719
      50        2.3209504281        2.3209504281       -3.2149706274
guidesymcheck> suggest replacing atom       50 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67105 E=     -119.8398853464 steps=   94 RMS= 0.56933E-02                               t=     4046.6
guidesymcheck> suggest replacing atom       28 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67106 E=     -120.1128651333 steps=   42 RMS= 0.74029E-02                               t=     4046.6
guidesymcheck> mean and sd:         0.4224247960        0.3871705672 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.0030973124        2.0304823016       -3.1101945628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67107 E=    -120.113783678232     steps=   61 RMS= 0.68553E-02 Markov E=    -120.117897672926     t=     4046.6
guidesymopt> initial guidesym value for identity orientation=    -19.90096900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13414025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31965179     iterations=     8 aa      1.05639         2.01584        0.355819    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31965179     iterations=    15 aa     0.707385        -1.02706         2.58373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86720001     iterations=    12 aa      1.07730        -1.10885         1.26573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96070724     iterations=     9 aa     -1.60860        0.488914         1.49157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18885665     iterations=    15 aa     -1.55448        -2.14385        -1.46293    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21873166     iterations=    12 aa    -0.412842        0.218538        -2.20686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21873166     iterations=     7 aa    -0.396420        0.317879        -2.57658    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84061453     iterations=     8 aa     -1.04820        0.807785        -1.53773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18885665     iterations=    11 aa     -1.44961        -2.17937        -1.43777    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48630153     iterations=    17 aa     0.793870       -0.564079E-01    -1.46022    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48630153     iterations=    13 aa     0.447532        0.574492        0.407875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03605113     iterations=     8 aa     0.281137        0.116529       -0.956312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84486627     iterations=    11 aa     0.110899        -2.80477       -0.555096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66769060     iterations=     7 aa     0.554490        -2.09652        -2.25832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21873166     iterations=     8 aa     0.827437         2.69824        0.321335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84061453     iterations=    16 aa      1.96451        0.171873       -0.182793    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12128859     iterations=    10 aa     0.982083        0.497671       -0.424023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70839258     iterations=    10 aa      1.35161        -1.86408       -0.764130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76657996     iterations=    10 aa    -0.935904         1.79734         2.18781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31965179     iterations=    23 aa      2.41010       -0.410056       -0.930095    
guidesymopt> BEST orientation guidesym value     -20.48630153     for aa     0.4475317864        0.5744916111        0.4078749711     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1137837     RMS=    0.6855300919E-02
guidesymcheck> mean and sd:         0.5010952356        0.4313029942 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.9326538774        1.9326538774       -3.1170777926
      23        1.9988386107        1.9988386107       -3.3603402740
guidesymcheck> suggest replacing atom       23 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67108 E=     -119.2180112657 steps=   98 RMS= 0.72795E-02                               t=     4046.7
guidesymcheck> suggest replacing atom       30 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67109 E=     -119.9960793267 steps=   80 RMS= 0.71508E-02                               t=     4046.8
guidesymcheck> mean and sd:         0.5062410513        0.4049224568 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67110 E=    -119.559731159496     steps=  101 RMS= 0.52047E-02 Markov E=    -120.113783678232     t=     4046.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67111 E=    -119.373331062284     steps=  107 RMS= 0.66773E-02 Markov E=    -120.113783678232     t=     4046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67112 E=    -118.966988342545     steps=   65 RMS= 0.78689E-02 Markov E=    -120.113783678232     t=     4046.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67113 E=    -119.545171768087     steps=   84 RMS= 0.77616E-02 Markov E=    -120.113783678232     t=     4047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67114 E=    -119.856595254854     steps=   75 RMS= 0.50806E-02 Markov E=    -120.113783678232     t=     4047.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67115 E=    -119.930805932340     steps=   81 RMS= 0.73268E-02 Markov E=    -120.113783678232     t=     4047.1
guidesymopt> initial guidesym value for identity orientation=    -19.60617664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16438017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76801059     iterations=    18 aa      1.38523        0.450522        -1.50741    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66341865     iterations=    16 aa    -0.430447        -1.13417        -3.06591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81444200     iterations=    27 aa     -1.04751       -0.819746        0.786122E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06434864     iterations=    20 aa     0.537035        0.729856        0.170722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01415703     iterations=    10 aa      2.00401         1.95231        0.950162E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73020607     iterations=     9 aa    -0.507395         1.40620        0.530175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06434864     iterations=    10 aa     0.928928        0.233726        -1.10976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71017434     iterations=     8 aa    -0.756749         1.35449       -0.266716E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.46008274     iterations=     8 aa      1.21845        -1.31713        -1.65863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98422941     iterations=    11 aa    -0.267911         1.49286        -1.39756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81444200     iterations=    13 aa    -0.774095         2.10831         1.69881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07706720     iterations=    12 aa      2.33005        -1.14109        -1.20737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01415703     iterations=     7 aa    -0.342698       -0.914549E-01   -0.628620    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94799100     iterations=    10 aa     -2.27524         2.12942       -0.562938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98422941     iterations=    10 aa     -1.40717        0.101165        0.792550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.48627718     iterations=    10 aa     -1.78308         2.03984       -0.271794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01415703     iterations=     9 aa      2.45564        -1.66833       -0.482663    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66208664     iterations=    12 aa    -0.816752       -0.150531         1.41460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64112121     iterations=     8 aa     -2.27157         1.89469       -0.677737E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94799100     iterations=    15 aa     0.441554       -0.271212        -2.83695    
guidesymopt> BEST orientation guidesym value     -20.16438017     for aa    -0.2028755798        -1.088082002        -1.401089185     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9308059     RMS=    0.7326836009E-02
guidesymcheck> mean and sd:         0.5074965633        0.3840655845 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5255940383        0.4134426905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9924203382        3.5552205908       -2.7726185946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67116 E=    -118.842211036947     steps=   90 RMS= 0.71697E-02 Markov E=    -119.930805932340     t=     4047.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67117 E=    -120.202420398629     steps=   82 RMS= 0.61973E-02 Markov E=    -119.930805932340     t=     4047.2
guidesymopt> initial guidesym value for identity orientation=    -19.85119023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55587226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42951437     iterations=    10 aa     -1.04255        0.480260        -2.09170    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42951437     iterations=    15 aa      2.34401       -0.716617        -1.03813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48811667     iterations=    15 aa     0.134698         1.04986         1.33744    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11970796     iterations=     8 aa     -1.56498       -0.989749        0.885663    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00857135     iterations=    10 aa      1.55332       -0.675845E-01   -0.613063    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09798032     iterations=     8 aa     0.606495        -2.81567        0.466343    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09798032     iterations=    21 aa    -0.754506E-01    -2.82344        0.368237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15150406     iterations=     9 aa      1.83706        0.696066         1.30516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11970796     iterations=     6 aa     0.716043        -1.45993        -1.72066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08526284     iterations=     7 aa      2.40847       -0.169858        -1.28389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42951437     iterations=    14 aa    -0.707447       -0.599324       -0.206894E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03414219     iterations=     9 aa     -2.14330       -0.292431        -1.94136    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42951437     iterations=    22 aa      2.05758        0.875715       -0.342751    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.55587226     iterations=     7 aa    -0.167120         2.20450       -0.637856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11970796     iterations=    12 aa     0.687509         1.57003         1.94792    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08526284     iterations=    17 aa     0.581433         2.01651        0.246716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42951437     iterations=    11 aa     -1.17092         2.35113         1.27162    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.55587226     iterations=    11 aa     0.766386         2.23035        -1.05882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20740744     iterations=    16 aa     0.457468        0.750544       -0.597348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03414219     iterations=     8 aa     -1.70660       -0.895512        -1.52205    
guidesymopt> BEST orientation guidesym value     -20.55587226     for aa     0.7663861173         2.230347916        -1.058821580     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2024204     RMS=    0.6197341192E-02
guidesymcheck> mean and sd:         0.4822151620        0.3658756744 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6307970019        1.6307970019       -3.7404060741
      14        1.6932295839        1.6932295839       -2.6932417524
guidesymcheck> suggest replacing atom       14 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67118 E=     -120.1385472282 steps=   65 RMS= 0.71321E-02                               t=     4047.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67119 E=     -119.4067108790 steps=   53 RMS= 0.69097E-02                               t=     4047.3
guidesymcheck> mean and sd:         0.4917016280        0.3631094494 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.6222880047        2.3156520839       -3.3737030947
      22        1.6942800106        2.3954102195       -3.2051940011
guidesymcheck> suggest replacing atom       22 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67120 E=     -119.8140837618 steps=  117 RMS= 0.75215E-02                               t=     4047.4
guidesymcheck> suggest replacing atom       21 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67121 E=     -119.5023662608 steps=   65 RMS= 0.78186E-02                               t=     4047.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67122 E=    -119.416192927270     steps=   96 RMS= 0.74917E-02 Markov E=    -120.202420398629     t=     4047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67123 E=    -118.786468975303     steps=   81 RMS= 0.55355E-02 Markov E=    -120.202420398629     t=     4047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67124 E=    -119.433089232136     steps=   60 RMS= 0.59131E-02 Markov E=    -120.202420398629     t=     4047.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67125 E=    -119.305429085023     steps=   92 RMS= 0.72117E-02 Markov E=    -120.202420398629     t=     4047.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67126 E=    -119.465506995894     steps=  126 RMS= 0.67730E-02 Markov E=    -120.202420398629     t=     4047.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67127 E=    -119.767455489416     steps=   81 RMS= 0.77999E-02 Markov E=    -120.202420398629     t=     4047.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67128 E=    -119.024337837560     steps=   82 RMS= 0.71729E-02 Markov E=    -120.202420398629     t=     4047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67129 E=    -118.901202066523     steps=   88 RMS= 0.74343E-02 Markov E=    -120.202420398629     t=     4047.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67130 E=    -119.791832572069     steps=  128 RMS= 0.62423E-02 Markov E=    -120.202420398629     t=     4047.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67131 E=    -120.213894131899     steps=  123 RMS= 0.70146E-02 Markov E=    -120.202420398629     t=     4048.0
guidesymopt> initial guidesym value for identity orientation=    -19.98897635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49921769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94490001     iterations=    14 aa    -0.441268         2.05193        0.173296    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54818970     iterations=    26 aa      3.02453       -0.839660         1.39862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34632323     iterations=    10 aa      1.44118       -0.655253        -1.01112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13844154     iterations=    10 aa     0.122192        -1.12665        -2.27016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18367793     iterations=     9 aa    -0.896640        0.912166       -0.443446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08689811     iterations=     9 aa      2.55580         1.33442        0.480587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33754895     iterations=     6 aa    -0.159952       -0.543732        -2.78742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26158919     iterations=    15 aa     -2.39857        -1.82867        0.691561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00489412     iterations=     8 aa    -0.334626        0.390367         2.94289    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47840980     iterations=    19 aa      1.04810       -0.926196         2.25191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23750688     iterations=    11 aa      2.37082       -0.254914        -2.23495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22888610     iterations=    11 aa    -0.207010       -0.349911E-01    -1.91408    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86734025     iterations=    11 aa     0.786846        0.121695        -1.14495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49921769     iterations=    12 aa    -0.672860         2.53824         1.18240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34632323     iterations=    12 aa    -0.614637        -1.79846         1.51548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39808253     iterations=    11 aa     -1.20248       -0.455901         2.20337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22888610     iterations=     7 aa     0.246851E-01   -0.187819         1.14489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47840980     iterations=    14 aa      2.11569        0.690364       -0.967854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83674096     iterations=    17 aa     0.754420       -0.797520       -0.637988E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83674096     iterations=     6 aa      1.20439       -0.417528E-02     1.37705    
guidesymopt> BEST orientation guidesym value     -20.86734025     for aa     0.7868462937        0.1216953013        -1.144954745     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2138941     RMS=    0.7014598442E-02
guidesymcheck> mean and sd:         0.4822246450        0.4690280257 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.9890622877        2.9890622877       -3.2233928252
guidesymcheck> mean and sd:         0.4797074160        0.4251495251 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.8261832779        2.8096232923       -3.1737594855
      64        1.8717526765        2.0681570100       -3.3259566503
guidesymcheck> suggest replacing atom       64 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67132 E=     -118.5602397130 steps=   57 RMS= 0.49394E-02                               t=     4048.1
guidesymcheck> suggest replacing atom       30 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67133 E=     -119.2081577000 steps=   48 RMS= 0.74483E-02                               t=     4048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67134 E=    -118.807060150206     steps=   88 RMS= 0.73312E-02 Markov E=    -120.213894131899     t=     4048.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67135 E=    -119.168159918794     steps=  126 RMS= 0.68736E-02 Markov E=    -120.213894131899     t=     4048.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67136 E=    -119.374918403968     steps=  100 RMS= 0.75173E-02 Markov E=    -120.213894131899     t=     4048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67137 E=    -119.619098869650     steps=   61 RMS= 0.76380E-02 Markov E=    -120.213894131899     t=     4048.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67138 E=    -119.772549468771     steps=  158 RMS= 0.62153E-02 Markov E=    -120.213894131899     t=     4048.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67139 E=    -120.106729697282     steps=  105 RMS= 0.79364E-02 Markov E=    -120.213894131899     t=     4048.5
guidesymopt> initial guidesym value for identity orientation=    -19.93450090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48338368    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25631877     iterations=     9 aa    -0.122943        0.916084        -1.81487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23747586     iterations=    10 aa     0.758746         1.78888        0.109152    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70627299     iterations=    14 aa    -0.284256         2.12948       -0.749681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41097687     iterations=    20 aa      2.45847       -0.870119        -1.30984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14097215     iterations=    12 aa    -0.551668        0.356168E-01     1.65714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53681717     iterations=    11 aa      2.30680        0.261470         1.06819    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48338368     iterations=     8 aa    -0.659036E-01     2.42520        0.953671    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35484116     iterations=     9 aa      1.37738       -0.773122        -1.07533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42553966     iterations=    13 aa    -0.973920        -1.28350        -1.05473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98594723     iterations=     8 aa     -2.02938        -2.12987       -0.260915E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82548449     iterations=    14 aa     0.532565        -2.54716        0.880494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15400349     iterations=    18 aa    -0.933975E-01    0.338490       -0.405582    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11402620     iterations=    10 aa    -0.334147        -2.00066       -0.323230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23747586     iterations=     7 aa      1.60819       -0.798110         2.62354    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82548449     iterations=    10 aa     -1.37538        -1.95542        0.183995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41097687     iterations=     8 aa     0.456839        -1.02599         1.83000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55388623     iterations=    10 aa    -0.378646         1.06066         1.76954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19999507     iterations=     8 aa      1.55837         1.49628         1.69060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96210604     iterations=     8 aa     0.422718       -0.219833        -2.64140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23758317     iterations=    10 aa     -2.06823       -0.385569         2.37727    
guidesymopt> BEST orientation guidesym value     -20.82548449     for aa     -1.375383013        -1.955422776        0.1839948856     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1067297     RMS=    0.7936399803E-02
guidesymcheck> mean and sd:         0.4594919624        0.3820108771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8260424425        1.8260424425       -2.5998761380
guidesymcheck> mean and sd:         0.4382842688        0.3336730285 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67140 E=    -119.335761006596     steps=   81 RMS= 0.76000E-02 Markov E=    -120.106729697282     t=     4048.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67141 E=    -120.106380960016     steps=   64 RMS= 0.72580E-02 Markov E=    -120.106729697282     t=     4048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67142 E=    -119.747866575362     steps=   75 RMS= 0.56986E-02 Markov E=    -120.106380960016     t=     4048.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67143 E=    -118.846968927240     steps=  122 RMS= 0.68479E-02 Markov E=    -120.106380960016     t=     4048.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67144 E=    -119.670482929292     steps=   78 RMS= 0.57548E-02 Markov E=    -120.106380960016     t=     4048.7
guidesymopt> initial guidesym value for identity orientation=    -20.09959180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65650821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72042652     iterations=    26 aa     0.569850         1.29694        -2.06989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15058603     iterations=     8 aa      2.13213        -2.10811        0.687108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56476121     iterations=    15 aa     0.684765         1.42718         3.14196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48735737     iterations=    12 aa     0.404192       -0.989813       -0.597266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65650821     iterations=    18 aa     -1.00551        0.182438        -1.58762    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16371192     iterations=     7 aa      1.28962        -1.68166        0.742390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65650821     iterations=    11 aa    -0.996627        0.108161        -1.45778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19786956     iterations=     8 aa     -1.40571       -0.607653         1.41763    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72042652     iterations=    10 aa     -1.10482        -2.13378        -1.45353    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72042652     iterations=    21 aa     -1.15649        -1.32026         2.75209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56476121     iterations=    24 aa     -1.94145         1.09817        0.156415    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67794114     iterations=    11 aa    -0.955350        0.946587         2.55541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56476121     iterations=    15 aa     -2.15700        -1.43086         1.20759    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80725646     iterations=    10 aa      1.81821        -2.17783         1.15806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16371192     iterations=    11 aa      1.75240        -1.34970         1.03867    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80725646     iterations=    16 aa     -2.20025       -0.946821       -0.374794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72042652     iterations=    21 aa     0.585893        -1.97983       -0.619314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98352304     iterations=     8 aa     0.386884        -1.61804       -0.326701    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80725646     iterations=    13 aa     0.714701        0.345739       -0.658084    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80725646     iterations=    17 aa     0.216265        -2.51228        0.783479    
guidesymopt> BEST orientation guidesym value     -20.80725646     for aa     0.7147008943        0.3457393318       -0.6580843642     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.6704829     RMS=    0.5754844452E-02
guidesymcheck> mean and sd:         0.4677665303        0.3431102490 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.5201394036        1.5201394036       -3.7038461916
guidesymcheck> mean and sd:         0.4523846410        0.3330911613 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.7868600479        2.1401041464       -3.6365486818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67145 E=    -119.863554721929     steps=  114 RMS= 0.78208E-02 Markov E=    -119.670482929292     t=     4048.9
guidesymopt> initial guidesym value for identity orientation=    -20.27953256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34903324    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69154718     iterations=    11 aa     0.895343       -0.344870        0.537516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41347021     iterations=    16 aa      1.32632        0.547942        0.438390    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53680992     iterations=     6 aa    -0.609622         2.34665       -0.402583    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74132115     iterations=    12 aa     0.865876         2.23139        -1.31161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27963116     iterations=     8 aa      1.16523        -2.93267       -0.351580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57192474     iterations=    10 aa    -0.952617         1.02770        -2.68355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34903324     iterations=     9 aa      1.80945        -2.47648        0.289721E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57192474     iterations=    18 aa    -0.493192         2.41066         1.13655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36837373     iterations=    20 aa      1.27226        0.189622        -1.88172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36837373     iterations=    12 aa      1.60677        -1.73323         1.26282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58830671     iterations=    14 aa    -0.992257        0.429735        0.412773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38960243     iterations=    12 aa     -1.24758         2.57470       -0.291009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42307128     iterations=     7 aa     -1.83100        -1.36395        0.133207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57192474     iterations=    11 aa     -1.06918        0.260036        -1.68212    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15296634     iterations=     7 aa    -0.527021        -1.23648         2.32510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36434146     iterations=     8 aa    -0.608840         2.11263        0.810220    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29103465     iterations=    11 aa     -1.67159        -1.87056         1.19853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27564987     iterations=     9 aa     -1.71127        0.802073         1.64217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52194165     iterations=    10 aa     0.452489       -0.760359        0.107054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57192474     iterations=    15 aa     -3.54078        0.395785         1.32460    
guidesymopt> BEST orientation guidesym value     -20.74132115     for aa     0.8658757312         2.231394061        -1.311608536     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8635547     RMS=    0.7820771613E-02
guidesymcheck> mean and sd:         0.5225839193        0.3654241308 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6440380457        1.6440380457       -2.9619769540
guidesymcheck> mean and sd:         0.5160883416        0.3723972899 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67146 E=    -119.729282461671     steps=   68 RMS= 0.63985E-02 Markov E=    -119.863554721929     t=     4048.9
guidesymopt> initial guidesym value for identity orientation=    -20.31021425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11375185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35785621     iterations=     9 aa     -1.22577       -0.332677        -2.26649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41974053     iterations=     8 aa    -0.210583        0.463954E-01    -1.56158    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64630941     iterations=    19 aa     -1.14054        0.123761E-01     1.27020    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65031588     iterations=    10 aa     0.776221        -1.27221         2.06243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25482488     iterations=    10 aa     -1.68378        0.385147         2.34005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63326967     iterations=    11 aa     -1.47460         1.73794        0.214049    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11375185     iterations=    10 aa      1.21514        0.814046         2.38391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61573759     iterations=    13 aa     0.609131        -1.06666         2.28441    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65031588     iterations=    27 aa     -1.17531       -0.418922       -0.994039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65031588     iterations=     9 aa    -0.876899         2.05162         1.31782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25482488     iterations=    15 aa      1.73789        0.840905E-01    -2.36233    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24417477     iterations=    17 aa     0.929976        -1.68897        0.650039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10326670     iterations=    19 aa    -0.517041        -1.19052         2.39106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64630941     iterations=     9 aa      2.23989        0.368523         1.01984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30315509     iterations=     9 aa      1.05197        -1.22127       -0.578045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34877800     iterations=     9 aa      1.40765        0.196865       -0.680905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10326670     iterations=     7 aa    -0.533939        0.964555        -1.62939    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11375185     iterations=     9 aa    -0.656783        -1.24180        -2.23764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83533656     iterations=     9 aa    -0.319969E-01    -2.44620        0.667791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48675789     iterations=     9 aa     0.613004        -1.58827        -1.88086    
guidesymopt> BEST orientation guidesym value     -21.11375185     for aa    -0.6567834340        -1.241797805        -2.237638902     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7292825     RMS=    0.6398485156E-02
guidesymcheck> mean and sd:         0.4589194908        0.3981984375 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.9323197916        1.9323197916       -3.2465098262
guidesymcheck> mean and sd:         0.4645375158        0.3653238439 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67147 E=    -118.996767578611     steps=  144 RMS= 0.46382E-02 Markov E=    -119.729282461671     t=     4049.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67148 E=    -119.708111608329     steps=   95 RMS= 0.60486E-02 Markov E=    -119.729282461671     t=     4049.1
guidesymopt> initial guidesym value for identity orientation=    -20.40146104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40210874    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37270315     iterations=     7 aa    -0.460255        0.274855        0.730556    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48247483     iterations=     9 aa     -1.66788       -0.234547        0.204699    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48247483     iterations=    20 aa     -1.56015        0.734638       -0.663507    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50563235     iterations=     6 aa      1.44675        -1.37175        -1.49113    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68372294     iterations=    13 aa    -0.911724        -2.17062        0.671667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47928625     iterations=    16 aa    -0.806543       -0.483115        0.792716E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93602545     iterations=    10 aa     -1.68075         1.39798       -0.486057E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50563235     iterations=     9 aa      1.20038        -1.75764        -1.74576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50563235     iterations=    19 aa      1.08217         1.45700        0.923071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13706636     iterations=     7 aa     -1.49791        -1.35406        -1.01536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50587907     iterations=     9 aa    -0.373850         1.51947        0.235145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21548440     iterations=     7 aa    -0.996725       -0.963146E-01     2.85841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37270315     iterations=     9 aa      1.28441        -2.28520       -0.102504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78298103     iterations=    12 aa     0.635199         1.26167        -2.25168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78298103     iterations=    15 aa     0.338545        -2.13390       -0.801790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48247483     iterations=    10 aa     -1.67808        0.100332       -0.954457E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45350296     iterations=    14 aa      2.12463       -0.487180        -1.43571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78298103     iterations=     7 aa    -0.945517        -2.23328        -1.37262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40210874     iterations=    16 aa     0.596088E-02    0.997140E-02    -1.77058    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93602545     iterations=    12 aa     0.999464       -0.934552E-01     1.02554    
guidesymopt> BEST orientation guidesym value     -20.93602545     for aa     -1.680748755         1.397982834       -0.4860568263E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7081116     RMS=    0.6048606813E-02
guidesymcheck> mean and sd:         0.4795788564        0.3903118410 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7465681387        1.7465681387       -2.9717367773
guidesymcheck> mean and sd:         0.4789059831        0.3513893605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67149 E=    -119.330827046867     steps=  183 RMS= 0.72889E-02 Markov E=    -119.708111608329     t=     4049.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67150 E=    -119.496049156384     steps=   91 RMS= 0.67564E-02 Markov E=    -119.708111608329     t=     4049.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67151 E=    -119.634613899824     steps=   83 RMS= 0.63108E-02 Markov E=    -119.708111608329     t=     4049.3
guidesymopt> initial guidesym value for identity orientation=    -20.33843047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51072586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27443143     iterations=     8 aa    -0.841288         2.42044        -1.20576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59688565     iterations=    10 aa     0.890515         1.98913        0.506945    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82601755     iterations=    10 aa      2.04745       -0.471486        0.627514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51072586     iterations=     9 aa     -1.20588         2.74323        0.988064E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52359606     iterations=     9 aa     -1.01776         1.72532        -1.41072    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12934829     iterations=    10 aa     -1.53118         1.39027        0.413107E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82601755     iterations=    11 aa     -1.24398       -0.436069         1.88656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31244139     iterations=     8 aa      1.04794        -2.21432        0.235745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59688565     iterations=     6 aa     0.617820        -1.19363         2.37570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86644074     iterations=    15 aa     0.666822        0.604159       -0.266060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82601755     iterations=    11 aa      1.65750         2.20937         1.68763    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36625673     iterations=    11 aa      1.96795        -1.73030        0.506876E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31260972     iterations=    12 aa    -0.995077         1.82583         1.89142    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59688565     iterations=    11 aa    -0.789471       -0.623781       -0.815330E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61658883     iterations=     9 aa     0.319295        0.849476         1.32811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51487714     iterations=    14 aa     -1.63483        0.864761         1.55513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02580135     iterations=     9 aa     0.241588        0.521810         1.69119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51072586     iterations=    11 aa     0.225170       -0.352603E-01     2.85480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51072586     iterations=    11 aa     -2.01350         2.25265        0.162028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31260972     iterations=    11 aa     -1.10980        -1.01793        0.287830E-03
guidesymopt> BEST orientation guidesym value     -21.12934829     for aa     -1.531184997         1.390266773        0.4131069651E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6346139     RMS=    0.6310805931E-02
guidesymcheck> mean and sd:         0.4148288090        0.2758679740 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4274249650        0.3105285571 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6467309046        1.8965630148       -3.5436808049
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67152 E=    -119.030944675587     steps=  130 RMS= 0.55947E-02 Markov E=    -119.634613899824     t=     4049.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67153 E=    -119.794922971969     steps=   86 RMS= 0.60742E-02 Markov E=    -119.634613899824     t=     4049.5
guidesymopt> initial guidesym value for identity orientation=    -20.54077575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19081785    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19081785     iterations=     8 aa     -2.58767        0.498029       -0.968035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29060623     iterations=     7 aa      1.18767       -0.342948E-01     1.47835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64879219     iterations=     8 aa     -2.06546         1.79995       -0.134934E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.20524263     iterations=    11 aa    -0.523620        0.836186       -0.540829    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33869909     iterations=    10 aa     0.390399       -0.998740        -2.15927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.20524263     iterations=    11 aa     -1.03868        0.672478E-01     1.19423    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19081785     iterations=    23 aa     0.960741       -0.382586        -2.43960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50103350     iterations=    17 aa     -1.53062         1.19576       -0.719174    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29060623     iterations=    11 aa     -1.28020         1.63201       -0.614089E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61079957     iterations=    14 aa    -0.468407E-01    0.525581E-01   -0.494488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20524263     iterations=     9 aa    -0.610457        0.764437       -0.330772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63100685     iterations=     8 aa    -0.872736         1.16954         1.49422    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46551595     iterations=    10 aa      1.55041        0.764589       -0.888840E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.29060623     iterations=    22 aa      1.02322         2.17042        -1.29834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20524263     iterations=    13 aa      2.30398        0.140465        0.857172    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29060623     iterations=    10 aa     0.192506        -1.10088       -0.975290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61079957     iterations=    11 aa      2.97974       -0.762681        0.362527E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20524263     iterations=     9 aa    -0.642649        0.734726       -0.248467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64879219     iterations=     8 aa     0.425203        0.397954         2.83581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95581238     iterations=     6 aa    -0.866225       -0.310748         1.81998    
guidesymopt> BEST orientation guidesym value     -21.29060623     for aa     0.1925060458        -1.100884459       -0.9752898528     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7949230     RMS=    0.6074249704E-02
guidesymcheck> mean and sd:         0.4327297274        0.3062214934 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4189442705        0.2959943120 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67154 E=    -119.152784573045     steps=  154 RMS= 0.68086E-02 Markov E=    -119.794922971969     t=     4049.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67155 E=    -119.381404064536     steps=  135 RMS= 0.74259E-02 Markov E=    -119.794922971969     t=     4049.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67156 E=    -119.608340854733     steps=   84 RMS= 0.60439E-02 Markov E=    -119.794922971969     t=     4049.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67157 E=    -119.241289962873     steps=   95 RMS= 0.68836E-02 Markov E=    -119.794922971969     t=     4049.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67158 E=    -119.492134455348     steps=   93 RMS= 0.79535E-02 Markov E=    -119.794922971969     t=     4049.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67159 E=    -119.820879724736     steps=   70 RMS= 0.66497E-02 Markov E=    -119.794922971969     t=     4049.9
guidesymopt> initial guidesym value for identity orientation=    -20.57281725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08333096    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64973519     iterations=    19 aa     0.248786       -0.328396       -0.395967    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60245645     iterations=    11 aa     0.789564         1.24432       -0.652777    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14530132     iterations=    20 aa    -0.782958        -2.32867        -1.26518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77268597     iterations=     8 aa     0.525833         1.68289        -2.00672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07117288     iterations=    12 aa     0.771204        -2.61352         1.20084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55847057     iterations=    18 aa    -0.779207         1.90991        -1.30317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72701652     iterations=     8 aa      2.22298        -2.08378       -0.437951E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44957338     iterations=     9 aa     -1.09847       -0.532076        -1.91122    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18610534     iterations=    26 aa      1.11936       -0.311041         1.04020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37903002     iterations=    15 aa     -2.17952        0.747588       -0.270180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14530132     iterations=    12 aa     -2.07613        -1.92822        -1.57328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88525312     iterations=    13 aa    -0.531201         2.12908        0.917513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14530132     iterations=    12 aa    -0.902892        0.487698        0.410247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69391548     iterations=    17 aa    -0.152779        -1.83685         1.79440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72701652     iterations=     5 aa      2.98321       -0.614850        0.378169E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.07319163     iterations=    27 aa     -2.37819       -0.338145       -0.769550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55306222     iterations=    12 aa      2.09755       -0.313944         1.23790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14530132     iterations=    14 aa    -0.817588        0.608522        0.146738    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18610534     iterations=    15 aa     -1.47920         1.40633        0.117681    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.18610534     iterations=    14 aa    -0.959875        -1.16868        -2.42554    
guidesymopt> BEST orientation guidesym value     -21.18610534     for aa     -1.479200546         1.406325275        0.1176813309     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8208797     RMS=    0.6649730388E-02
guidesymcheck> mean and sd:         0.4619497105        0.3799594738 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.8600439488        1.8600439488       -3.5907362957
guidesymcheck> mean and sd:         0.4547610191        0.3619506417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6587554911        3.5187994400       -3.5907362957
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67160 E=    -119.868003996617     steps=  118 RMS= 0.55871E-02 Markov E=    -119.820879724736     t=     4050.0
guidesymopt> initial guidesym value for identity orientation=    -20.51708957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86351669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51033384     iterations=     8 aa      1.39592         1.31965         1.37373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64933283     iterations=     9 aa     0.435119        -2.18350         1.39719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66050595     iterations=    17 aa    -0.333617       -0.230758E-02    -3.31878    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93101813     iterations=    10 aa    -0.829026        0.677985       -0.208946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28358441     iterations=    10 aa      1.31376        -2.15418       -0.985044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78481255     iterations=    20 aa      1.49122         1.66442        0.105813    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97647534     iterations=     8 aa    -0.240074        -2.37781        0.627284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51033384     iterations=     7 aa     -1.37084       -0.680706         1.07057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28358441     iterations=    10 aa    -0.627661        0.735675        -1.61767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93101813     iterations=     9 aa      2.03634       -0.502950        0.399481    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97647534     iterations=    16 aa     -1.31534        -1.89428        0.126356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64690171     iterations=     8 aa     -1.85316       -0.215755E-02     2.02520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66050595     iterations=    30 aa      3.11980       -0.657375       -0.303584    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68580120     iterations=    13 aa     -1.55980        0.179919       -0.705524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44332051     iterations=     8 aa    -0.525473        -1.48552        -1.12372    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50071113     iterations=    11 aa     -1.04763         1.60050        -1.24482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95096058     iterations=    18 aa    -0.925838         1.94864       -0.605604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86351669     iterations=    12 aa     -1.79658        -2.20812         1.67579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68580120     iterations=     6 aa    -0.987730        -1.25811        0.908552    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41366157     iterations=     9 aa      1.48154        -1.91997        0.491035    
guidesymopt> BEST orientation guidesym value     -20.97647534     for aa     -1.315339043        -1.894284675        0.1263563042     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8680040     RMS=    0.5587128574E-02
guidesymcheck> mean and sd:         0.4777712664        0.3729389075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.6380678613        1.6380678613       -3.3595194447
guidesymcheck> mean and sd:         0.4428511730        0.2733771305 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67161 E=    -119.565967587363     steps=  125 RMS= 0.72820E-02 Markov E=    -119.868003996617     t=     4050.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67162 E=    -119.841539678484     steps=  100 RMS= 0.72516E-02 Markov E=    -119.868003996617     t=     4050.2
guidesymopt> initial guidesym value for identity orientation=    -20.08917030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62385647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17511858     iterations=    10 aa     0.828299         1.46605       -0.604720    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55565117     iterations=    16 aa    -0.690129        -1.05821        -2.25333    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94121074     iterations=    11 aa      1.47085        -1.00663       -0.507876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55565117     iterations=     6 aa    -0.627474        -1.06834        -2.17342    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06508104     iterations=    11 aa     -1.11080        0.974855         1.05133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38718681     iterations=    10 aa      1.58525        -2.59297       -0.457471E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75994193     iterations=    15 aa     -1.28875        -2.26914        -1.51307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38718681     iterations=    13 aa    -0.122252       -0.355605E-01     2.03503    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95411430     iterations=    13 aa     0.260448         1.29077        -1.12832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49944871     iterations=    12 aa    -0.984355E-01    -1.22571        0.816571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88235897     iterations=    10 aa      1.25828        0.577192       -0.751091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95615235     iterations=    13 aa     0.375534        -1.00160        0.693135    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75994193     iterations=    12 aa     -1.13511       -0.418528E-01     1.21870    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86125637     iterations=    12 aa      1.01140       -0.394375        -2.25727    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86125637     iterations=    12 aa     -2.29887         1.54343        -1.23985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07105529     iterations=    13 aa     0.673576        -1.96027        0.432895    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55565117     iterations=    20 aa      1.15365         2.19850        -1.21173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06508104     iterations=    13 aa      1.83179        0.590099        -2.28859    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55565117     iterations=    18 aa     -1.80860        -2.38893         1.54741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38718681     iterations=     5 aa    -0.340130E-01    0.106168        -1.04935    
guidesymopt> BEST orientation guidesym value     -20.86125637     for aa     -2.298870655         1.543431376        -1.239849013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8415397     RMS=    0.7251611043E-02
guidesymcheck> mean and sd:         0.4245547318        0.3283430459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.4300864069        1.4300864069       -3.3988275731
guidesymcheck> mean and sd:         0.4737281043        0.4053579023 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67163 E=    -120.052877963193     steps=  133 RMS= 0.72158E-02 Markov E=    -119.841539678484     t=     4050.3
guidesymopt> initial guidesym value for identity orientation=    -19.94455419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98361784    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93888736     iterations=    16 aa      1.50956        -2.37336        0.118806E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26364785     iterations=     9 aa     -1.44607       -0.177807E-02     1.25811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98361784     iterations=    14 aa    -0.694761E-02   -0.114360        -2.92168    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56807822     iterations=    11 aa     -1.27072       -0.332777         2.28088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40762264     iterations=     7 aa      1.83989         1.96469        -1.06386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27406628     iterations=     8 aa     -2.22492       -0.203793        0.891359    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56807822     iterations=    28 aa      2.31288       -0.264816         1.01272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16918993     iterations=     8 aa      2.24353        -1.12546        -1.71539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27406628     iterations=     9 aa     0.750964         2.33485        -1.32023    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40762264     iterations=    26 aa    -0.634189       -0.769577        -2.21123    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73781067     iterations=     9 aa      1.52502        -2.34889         1.28256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90900898     iterations=    14 aa     -1.25590         1.57697        -1.62494    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73781067     iterations=    17 aa     -2.10322       -0.913880       -0.249811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42223541     iterations=    13 aa     0.157414        -1.14024         1.70223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42223541     iterations=     9 aa     -1.05071         1.06719        -2.74082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40762264     iterations=    12 aa     0.400125       -0.681998        0.728024E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85333168     iterations=     9 aa      1.28933         1.59174       -0.544931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98361784     iterations=    14 aa     0.174177E-01    0.123498         3.19808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26364785     iterations=    16 aa      1.69689       -0.710395        0.500049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90900898     iterations=     9 aa     0.804148         1.36386         1.27126    
guidesymopt> BEST orientation guidesym value     -20.73781067     for aa     -2.103220136       -0.9138799968       -0.2498113130     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0528780     RMS=    0.7215765986E-02
guidesymcheck> mean and sd:         0.4298618123        0.3532600815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.5412923812        1.5412923812       -3.0635719232
guidesymcheck> mean and sd:         0.4344383409        0.3476498177 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67164 E=    -120.083838831339     steps=   85 RMS= 0.75741E-02 Markov E=    -120.052877963193     t=     4050.4
guidesymopt> initial guidesym value for identity orientation=    -19.95809515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06726459    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86501245     iterations=    13 aa      2.44554        -1.88411         1.35478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22789828     iterations=     9 aa      2.37296       -0.159890       -0.395951    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02217126     iterations=    15 aa    -0.732690         2.99913       -0.100193    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58218223     iterations=    20 aa     0.617192        -2.06270       -0.297461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27869050     iterations=     9 aa     0.496607       -0.858298       -0.626080    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98548112     iterations=    11 aa      1.36310        0.525973        -1.53680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77361656     iterations=     9 aa     -1.01225        0.618354       -0.481145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37304568     iterations=    11 aa     0.852675       -0.272802         1.41919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58218223     iterations=    13 aa     0.603739         1.04268        -1.92737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02217126     iterations=    22 aa     0.434598E-01   -0.778166E-01    -1.23782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58218223     iterations=     9 aa    -0.196201         1.00386       -0.643678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02217126     iterations=    14 aa     -3.03030        0.436191        0.377176E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96439228     iterations=    12 aa     -1.48743       -0.168117       -0.227136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09910841     iterations=    11 aa      1.10445        -1.49927         1.03275    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86501245     iterations=     9 aa     0.287635        0.863294         1.14896    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96439228     iterations=    19 aa      1.40400        0.907126        0.486714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88462427     iterations=     7 aa    -0.148940       -0.287097         1.74200    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58218223     iterations=    12 aa    -0.160980         1.01438       -0.708534    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.86501245     iterations=    16 aa     0.942139       -0.347743        -1.83688    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45381406     iterations=    10 aa    -0.365743       -0.951279        0.795962    
guidesymopt> BEST orientation guidesym value     -20.86501245     for aa     0.2876347647        0.8632942327         1.148959896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0838388     RMS=    0.7574128484E-02
guidesymcheck> mean and sd:         0.4216129345        0.3493907265 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4146408891        0.3399042400 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67165 E=    -120.094286767835     steps=   72 RMS= 0.77260E-02 Markov E=    -120.083838831339     t=     4050.4
guidesymopt> initial guidesym value for identity orientation=    -19.78218931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22023320    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35296514     iterations=    12 aa    -0.762565        0.481510        -1.74252    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50955785     iterations=    11 aa      1.96024        -1.00892        0.668696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50955785     iterations=    13 aa     0.337476E-01     1.06233       -0.999451    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.50955785     iterations=    14 aa      1.30866        -1.68346        0.168822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29888835     iterations=    10 aa      2.13004         1.74530        -1.12936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93126656     iterations=    10 aa     -1.55792         1.65378       -0.564430    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18920621     iterations=     7 aa     0.780323        0.687073        -2.82486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96166609     iterations=    12 aa      1.49736        0.691391        -1.77732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35296514     iterations=     8 aa    -0.258326       -0.861962         1.72906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22023320     iterations=    29 aa     0.846035        -1.01735         2.55405    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70422340     iterations=     8 aa     -1.20883       -0.956337       -0.236440E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93267451     iterations=    17 aa     0.134145       -0.939640E-01    -1.03864    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04488617     iterations=     8 aa    -0.701441       -0.977734E-01    -1.14244    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16065331     iterations=    20 aa    -0.553304         2.17191       -0.683288    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18920621     iterations=    17 aa      2.42922       -0.681280        0.557240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69353315     iterations=     7 aa      1.91986       -0.105335        -1.66049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98199837     iterations=    16 aa     -2.76717       -0.840787       -0.461029E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80025949     iterations=    11 aa     0.779012        0.424783       -0.331398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89654315     iterations=     8 aa     -1.48808       -0.504485         1.57540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11157804     iterations=    11 aa     0.626595         1.73476         2.11865    
guidesymopt> BEST orientation guidesym value     -20.80025949     for aa     0.7790116003        0.4247830987       -0.3313982584     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0942868     RMS=    0.7726030441E-02
guidesymcheck> mean and sd:         0.4169579060        0.3679879468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6132387299        1.6132387299       -3.3091500980
guidesymcheck> mean and sd:         0.4278864582        0.3836697137 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.6007320482        1.9737366479       -3.3461456468
      11        1.7168390410        3.0276816667       -3.2029965527
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67166 E=     -119.4544116495 steps=   96 RMS= 0.55406E-02                               t=     4050.5
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67167 E=     -120.3729902497 steps=  167 RMS= 0.71374E-02                               t=     4050.6
guidesymcheck> new minimum improves the energy from     -120.0942868     to     -120.3729902    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67168 E=    -120.350466016195     steps=  101 RMS= 0.73104E-02 Markov E=    -120.372990249693     t=     4050.7
guidesymopt> initial guidesym value for identity orientation=    -19.79137023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57374345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18177790     iterations=    14 aa      1.44883        0.769579        0.837945    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75470815     iterations=     9 aa     0.442450        -1.35759        0.595421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83724047     iterations=    16 aa     -1.65665        0.385819        0.438035    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96659421     iterations=    11 aa      1.14297         2.71308        0.592404E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34583812     iterations=    12 aa      2.20570       -0.915339        -1.11552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49846985     iterations=    11 aa     0.437890         1.03707        -2.01084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34583812     iterations=    23 aa      1.62158         1.39885        0.966636E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94865943     iterations=    14 aa      2.25028        -1.65684        0.594780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39514869     iterations=     8 aa    -0.656471         2.32116        0.960813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96659421     iterations=    22 aa      3.00966       -0.432708       -0.275248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87490564     iterations=     8 aa     0.559281        -1.58158       -0.809176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49846985     iterations=     9 aa     -1.03671        0.276135E-01     1.55437    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15328654     iterations=    14 aa     -1.49501         1.25019        0.329639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09808657     iterations=    10 aa     0.150353        0.106656         2.10195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17948090     iterations=    15 aa     0.644007       -0.812469        0.138746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18177790     iterations=    11 aa    -0.708596        -1.81231         1.85668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18177790     iterations=    11 aa     -1.54067        0.298689       -0.220711    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57374345     iterations=    13 aa     -1.99806        -1.09799       -0.200469    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57374345     iterations=    11 aa     -2.40411        0.408723       -0.859409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25674321     iterations=    13 aa     0.900236       -0.509389        0.410564    
guidesymopt> BEST orientation guidesym value     -20.57374345     for aa     -2.404105467        0.4087225290       -0.8594092496     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3504660     RMS=    0.7310389649E-02
guidesymcheck> mean and sd:         0.4553976967        0.3407248643 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6920374107        1.6920374107       -3.5068207590
guidesymcheck> mean and sd:         0.4523431077        0.3486830326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.6306784182        1.8185611928       -3.6501305670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67169 E=    -120.282408004933     steps=   94 RMS= 0.69204E-02 Markov E=    -120.350466016195     t=     4050.8
guidesymopt> initial guidesym value for identity orientation=    -20.11193293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41899694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41218495     iterations=    14 aa     0.974650       -0.229457         1.09963    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65795547     iterations=    17 aa      2.43678        0.569341         1.09546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62240639     iterations=     7 aa     0.294836         1.05818        -1.51639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41899694     iterations=    21 aa     0.108423       -0.823351E-01    0.199531    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65795547     iterations=    15 aa     -1.04332       -0.963758         2.87843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60439277     iterations=    16 aa     0.995504         1.66357        0.384067E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69697177     iterations=    14 aa     0.975568        0.921193E-01    -1.29057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09871508     iterations=     9 aa      1.82952        -1.23896         1.03751    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36772155     iterations=    15 aa     -1.15995         1.42784        0.274078E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44334120     iterations=    19 aa    -0.996784       -0.975934        -2.32853    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00514559     iterations=    10 aa      1.08364         2.07020       -0.414958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36772155     iterations=    21 aa      2.82385        0.812168        -2.07662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14621772     iterations=     9 aa    -0.890453        0.377858        -2.65993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69194504     iterations=    14 aa    -0.640401         2.44686         1.25737    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69697177     iterations=    15 aa    -0.664559         1.03225         2.45898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00514559     iterations=     9 aa     -1.87556         1.63986        0.891000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65795547     iterations=    18 aa     0.171997         1.02142        -1.61178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26202373     iterations=     6 aa      1.37885        0.670941        0.760472    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69697177     iterations=    14 aa     -1.75431         2.37456        -1.42157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11780037     iterations=    22 aa     -1.13648        -1.01590         1.32747    
guidesymopt> BEST orientation guidesym value     -20.69697177     for aa    -0.6645593661         1.032253487         2.458981821     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2824080     RMS=    0.6920385892E-02
guidesymcheck> mean and sd:         0.4425223711        0.3365492086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7106889423        1.7106889423       -3.4961371174
guidesymcheck> mean and sd:         0.4532103593        0.3295614159 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67170 E=    -119.771791093275     steps=   71 RMS= 0.73363E-02 Markov E=    -120.282408004933     t=     4050.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67171 E=    -118.083026079516     steps=  103 RMS= 0.79327E-02 Markov E=    -120.282408004933     t=     4050.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67172 E=    -118.854073141875     steps=  172 RMS= 0.76047E-02 Markov E=    -120.282408004933     t=     4051.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67173 E=    -119.899053796394     steps=   66 RMS= 0.57742E-02 Markov E=    -120.282408004933     t=     4051.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67174 E=    -119.608703251629     steps=  149 RMS= 0.78230E-02 Markov E=    -120.282408004933     t=     4051.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67175 E=    -119.472383649685     steps=  147 RMS= 0.75754E-02 Markov E=    -120.282408004933     t=     4051.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67176 E=    -119.572165832478     steps=  113 RMS= 0.79157E-02 Markov E=    -120.282408004933     t=     4051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67177 E=    -119.294739789436     steps=   84 RMS= 0.67563E-02 Markov E=    -120.282408004933     t=     4051.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67178 E=    -120.702672942558     steps=  158 RMS= 0.75592E-02 Markov E=    -120.282408004933     t=     4051.4
guidesymopt> initial guidesym value for identity orientation=    -19.95346650    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44473793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33144818     iterations=    10 aa     -1.02062       -0.144816        -1.42407    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39440178     iterations=    19 aa      1.05136        0.835928         2.86012    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51631727     iterations=     9 aa     0.326402        0.896737        0.726813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41343402     iterations=    11 aa     0.128355        -2.21773       -0.770676    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14195258     iterations=    10 aa     0.888392        0.211738       -0.116751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39440178     iterations=    19 aa    -0.153900         2.33755       -0.617458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12667069     iterations=     8 aa    -0.880519         1.00905         1.02664    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51631727     iterations=    17 aa     0.606526        0.707056        0.608951E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12667069     iterations=    11 aa     0.322779         1.25448       -0.635337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39440178     iterations=    13 aa     -1.29077         1.86024       -0.585297E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41343402     iterations=    10 aa    -0.894401E-01    -2.25289       -0.875372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44473793     iterations=    10 aa     -1.15462        -1.01876         3.08895    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51631727     iterations=    20 aa      1.07727       -0.179907        -1.82209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41058964     iterations=    11 aa     0.738546E-01   -0.831450        -1.22570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06150673     iterations=    18 aa      2.36326       -0.700066        0.351185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39440178     iterations=    17 aa    -0.173646       -0.968042        -1.55836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97078569     iterations=     9 aa     0.491146        0.771124        -1.28609    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51631727     iterations=    15 aa     -1.56433        -1.56198       -0.491738E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39440178     iterations=     8 aa     0.181877E-01   -0.937678        -1.19633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36856615     iterations=    12 aa      1.45791         1.61082        0.148740    
guidesymopt> BEST orientation guidesym value     -20.51631727     for aa     0.3264023783        0.8967365700        0.7268129629     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7026729     RMS=    0.7559222413E-02
guidesymcheck> mean and sd:         0.4703996995        0.3605459845 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9130175181        1.9130175181       -3.1908848253
guidesymcheck> mean and sd:         0.4684325581        0.3753977897 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9997133203        3.9127308385       -3.1908848253
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67179 E=    -120.075160125037     steps=  143 RMS= 0.76730E-02 Markov E=    -120.702672942558     t=     4051.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67180 E=    -120.702922941706     steps=   62 RMS= 0.55432E-02 Markov E=    -120.702672942558     t=     4051.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67181 E=    -120.446037881477     steps=   86 RMS= 0.69486E-02 Markov E=    -120.702922941706     t=     4051.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67182 E=    -120.701978328632     steps=   64 RMS= 0.63996E-02 Markov E=    -120.702922941706     t=     4051.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67183 E=    -119.846450984326     steps=   89 RMS= 0.78443E-02 Markov E=    -120.701978328632     t=     4051.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67184 E=    -119.592921912523     steps=   87 RMS= 0.75605E-02 Markov E=    -120.701978328632     t=     4051.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67185 E=    -120.534668117779     steps=   93 RMS= 0.46613E-02 Markov E=    -120.701978328632     t=     4051.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67186 E=    -119.687138217164     steps=  155 RMS= 0.73450E-02 Markov E=    -120.701978328632     t=     4051.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67187 E=    -120.295353406344     steps=   64 RMS= 0.61432E-02 Markov E=    -120.701978328632     t=     4051.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67188 E=    -119.875418313279     steps=  144 RMS= 0.69562E-02 Markov E=    -120.701978328632     t=     4052.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67189 E=    -119.760847130758     steps=  142 RMS= 0.63412E-02 Markov E=    -120.701978328632     t=     4052.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67190 E=    -120.085080385958     steps=   87 RMS= 0.77274E-02 Markov E=    -120.701978328632     t=     4052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67191 E=    -120.550795622870     steps=   85 RMS= 0.63443E-02 Markov E=    -120.701978328632     t=     4052.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67192 E=    -120.687030062353     steps=   72 RMS= 0.76739E-02 Markov E=    -120.701978328632     t=     4052.2
guidesymopt> initial guidesym value for identity orientation=    -19.97928637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66837099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16764436     iterations=    12 aa      1.96331       -0.457021        -2.43598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90374042     iterations=    13 aa      2.19211         1.54536        0.555443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16004705     iterations=     7 aa    -0.431405        -2.05219         2.16936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62966059     iterations=    14 aa    -0.702773       -0.678276        0.261654    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.68909618     iterations=    11 aa      1.80134        -1.05343        0.414116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15762816     iterations=     9 aa     0.181090        0.528305       -0.217652    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47010717     iterations=    10 aa     0.699895        -2.09041        -1.32256    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12582058     iterations=    12 aa     0.434566       -0.122259        -1.76862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12582058     iterations=     9 aa     -2.71562       -0.561605       -0.225180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16120543     iterations=    10 aa     -1.68568        -1.19769        -1.46841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20688893     iterations=    12 aa      2.76692        0.976704E-01   -0.890072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43635920     iterations=    10 aa     -2.31653        0.273482E-01   -0.498282    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74450710     iterations=     8 aa    -0.897323        0.258949         1.26398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09412405     iterations=    11 aa      1.08292         1.33171         1.80223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15787241     iterations=     9 aa     -2.76592       -0.282442        0.633186E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11804712     iterations=     7 aa    -0.517187         2.13147        -2.18790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25226910     iterations=     8 aa     0.145970E-01     1.61087        0.546992E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40091522     iterations=     9 aa     0.625076        -2.13163         1.27809    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76034612     iterations=     9 aa      1.07665       -0.124313        -1.74535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47010717     iterations=    11 aa    -0.504439        -1.61445         2.43480    
guidesymopt> BEST orientation guidesym value     -20.76034612     for aa      1.076654273       -0.1243133488        -1.745354241     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6870301     RMS=    0.7673891116E-02
guidesymcheck> mean and sd:         0.4645240851        0.3329490938 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4851218993        0.3793942745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9593902154        3.3324643155       -3.1784784362
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67193 E=    -119.630446441744     steps=   72 RMS= 0.45651E-02 Markov E=    -120.687030062353     t=     4052.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67194 E=    -119.575735534571     steps=  102 RMS= 0.71127E-02 Markov E=    -120.687030062353     t=     4052.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67195 E=    -120.555680211412     steps=  131 RMS= 0.62987E-02 Markov E=    -120.687030062353     t=     4052.5
guidesymopt> initial guidesym value for identity orientation=    -19.97881557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87514479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84210059     iterations=    13 aa    -0.743425         1.04554         2.43292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15130053     iterations=    11 aa     -2.71600       -0.628808       -0.688165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83529114     iterations=     8 aa     0.601990        0.923667        -2.25454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92829573     iterations=    14 aa     -1.61566        0.265944        -1.24216    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87514479     iterations=    15 aa     0.993653         2.24654        -1.33362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52763569     iterations=    19 aa     0.636959        0.579361        0.359993    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18784588     iterations=    12 aa     0.531023         1.64567        0.248906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70153321     iterations=    12 aa      2.34527        0.122678        0.831420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35422647     iterations=    10 aa     -1.29494       -0.442422         1.21381    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87514479     iterations=    10 aa     -1.77744         1.12322        0.246766    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84210059     iterations=    19 aa     -1.97412         2.06455        -1.46566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24527007     iterations=     8 aa     0.293509       -0.105574        0.252386    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24527007     iterations=     7 aa      1.14109         2.85622       -0.480242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65408881     iterations=     9 aa    -0.918005       -0.329502       -0.468924    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83529114     iterations=    18 aa      2.43134       -0.200421        0.838063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18271637     iterations=    14 aa     0.244790        0.300274        0.328781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06226664     iterations=     7 aa    -0.269575         1.61216       -0.776494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83529114     iterations=    13 aa     0.647364        -2.21592       -0.373680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18271637     iterations=    12 aa     0.416096       -0.381231        -2.87330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05592016     iterations=     7 aa    -0.857502        0.996411        0.994701    
guidesymopt> BEST orientation guidesym value     -20.87514479     for aa     0.3290058554        -1.038415411       -0.8965339655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5556802     RMS=    0.6298653320E-02
guidesymcheck> mean and sd:         0.4273501018        0.2710868973 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4609511613        0.3163152504 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67196 E=    -120.062638463319     steps=   96 RMS= 0.78374E-02 Markov E=    -120.555680211412     t=     4052.6
guidesymopt> initial guidesym value for identity orientation=    -20.17862133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75597462    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74750843     iterations=     8 aa     -1.30464        0.283215        -2.06261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30696013     iterations=    10 aa      2.36453        -1.16919        0.172686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29479195     iterations=    12 aa      1.86927       -0.170410        0.433404    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75597462     iterations=    13 aa     -2.84128        -1.15334        -1.37213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12929807     iterations=     8 aa      1.41000        0.342868        0.638733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12086509     iterations=    13 aa    -0.516507        0.451578       -0.914896    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75597462     iterations=    10 aa      1.91798        -1.26821        0.354574    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11247692     iterations=    10 aa      1.15766         2.18714        -1.32643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04081153     iterations=     6 aa    -0.200786        -1.07216         2.55395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74750843     iterations=    12 aa     0.931310         1.85094        0.183291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35415032     iterations=    16 aa    -0.614920        0.298614         2.54313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29479195     iterations=    10 aa     -1.28920        0.174263        0.461754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21818010     iterations=     6 aa      1.21229        -1.19357        0.458523    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11247692     iterations=     9 aa      1.59942         2.04594        -1.45759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41286920     iterations=    10 aa     -2.85901        0.845898        0.965388    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74750843     iterations=    16 aa    -0.315170         2.17995        0.902912    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.11247692     iterations=    10 aa     -2.31271       -0.437521         1.13888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86999525     iterations=     7 aa    -0.247050         1.07036         1.89140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13568846     iterations=     9 aa      1.51139        -1.49019         2.14841    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11247692     iterations=    13 aa     -1.57146         1.40667        0.119023    
guidesymopt> BEST orientation guidesym value     -21.11247692     for aa      1.157663195         2.187138714        -1.326428787     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0626385     RMS=    0.7837383954E-02
guidesymcheck> mean and sd:         0.4369630200        0.3954920904 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6338274195        1.6338274195       -3.2943816512
       5        1.9487995909        1.9487995909       -3.8895841528
guidesymcheck> suggest replacing atom        5 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67197 E=     -120.0655387613 steps=   54 RMS= 0.65445E-02                               t=     4052.6
guidesymcheck> suggest replacing atom        9 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67198 E=     -119.1188933517 steps=  113 RMS= 0.67784E-02                               t=     4052.7
guidesymcheck> mean and sd:         0.4234864337        0.3789903286 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.8132401645        2.0522132990       -2.9540482745
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67199 E=    -119.270823553969     steps=  104 RMS= 0.59344E-02 Markov E=    -120.062638463319     t=     4052.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67200 E=    -120.065386767577     steps=   79 RMS= 0.58204E-02 Markov E=    -120.062638463319     t=     4052.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67201 E=    -119.900891593259     steps=  140 RMS= 0.55948E-02 Markov E=    -120.065386767577     t=     4052.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67202 E=    -119.461669825460     steps=  131 RMS= 0.63903E-02 Markov E=    -120.065386767577     t=     4052.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67203 E=    -120.065844483405     steps=   62 RMS= 0.60099E-02 Markov E=    -120.065386767577     t=     4053.0
guidesymopt> initial guidesym value for identity orientation=    -20.16741014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24922808    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23331189     iterations=    14 aa    -0.398015         1.80769       -0.176913    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64908695     iterations=     7 aa     0.603529         2.43883        0.311080E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17737239     iterations=     8 aa    -0.181789        -1.99479        -2.33873    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71138064     iterations=    14 aa      1.82218        0.965696       -0.640487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71138064     iterations=     7 aa      2.30524       -0.416395        -1.38255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49275177     iterations=     8 aa     -1.10902        -2.56440        -1.00217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17737239     iterations=    11 aa    -0.574995E-01    -1.94657        -2.26377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17508590     iterations=    11 aa    -0.653292        0.103696        0.197214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28052233     iterations=    20 aa      3.01896        0.889371       -0.150689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66824914     iterations=     7 aa     -1.04826       -0.783950         2.83667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10460525     iterations=     7 aa    -0.125213         1.44324        0.456030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64908695     iterations=    10 aa    -0.949856        0.330260        -3.08446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19952938     iterations=     8 aa     -1.67049       -0.637944       -0.827647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41961835     iterations=    16 aa     0.197769         1.76632        -2.45148    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66824914     iterations=    12 aa    -0.160354        0.881335       -0.882298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71138064     iterations=     9 aa     -1.31852         1.93783         1.38456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69102992     iterations=    16 aa    -0.983653       -0.418801       -0.398126    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41961835     iterations=    12 aa     0.573955        -2.12746        -1.43836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23331189     iterations=     8 aa      1.03634       -0.864454        0.905942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41961835     iterations=    18 aa    -0.897968        0.986785        -1.11771    
guidesymopt> BEST orientation guidesym value     -21.24922808     for aa     0.5765147299       -0.8849513843       -0.2901877551     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0658445     RMS=    0.6009876895E-02
guidesymcheck> mean and sd:         0.4045063462        0.3962374019 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7424975838        1.7424975838       -3.5063597013
       5        1.8907424429        1.8907424429       -3.8944842582
guidesymcheck> suggest replacing atom        5 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67204 E=     -118.8547969784 steps=   79 RMS= 0.74736E-02                               t=     4053.1
guidesymcheck> suggest replacing atom       61 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67205 E=     -118.5004260484 steps=   43 RMS= 0.63528E-02                               t=     4053.1
guidesymcheck> mean and sd:         0.3990162154        0.3606818026 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6938794661        3.1026593776       -2.5476669861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67206 E=    -118.952556206397     steps=  142 RMS= 0.69878E-02 Markov E=    -120.065844483405     t=     4053.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67207 E=    -119.735966947569     steps=   85 RMS= 0.58717E-02 Markov E=    -120.065844483405     t=     4053.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67208 E=    -120.065820315783     steps=   65 RMS= 0.55617E-02 Markov E=    -120.065844483405     t=     4053.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67209 E=    -119.862466424476     steps=  196 RMS= 0.79464E-02 Markov E=    -120.065820315783     t=     4053.4
guidesymopt> initial guidesym value for identity orientation=    -19.81629431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57336361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21712664     iterations=    14 aa    -0.290838         2.52691       -0.737932    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91529853     iterations=     8 aa     0.380897        -2.88087        0.151236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65975422     iterations=     8 aa    -0.132483       -0.733004        0.991364E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85448106     iterations=    11 aa     0.856691       -0.707115        0.275037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89135778     iterations=    10 aa     0.333076        -2.40175         1.60523    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96276348     iterations=     7 aa    -0.827748         1.69614        0.742866    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78241172     iterations=     9 aa      1.96466         1.08029        0.997543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90203584     iterations=    10 aa      1.02101         2.95986         1.19439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85448106     iterations=     8 aa     0.311755        -1.09842       -0.804929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21712664     iterations=    11 aa     0.738295       -0.188485        0.704950    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16493615     iterations=    16 aa    -0.948953        0.914079        -2.56091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69970002     iterations=    12 aa     0.828094        -2.04886        -2.01011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75372750     iterations=    16 aa     -2.66646        0.280320       -0.510555E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78241172     iterations=     9 aa     -1.05883        0.186801        0.309226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58063131     iterations=     8 aa      1.81952       -0.453911         1.25873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09358234     iterations=    13 aa    -0.618558       -0.107341       -0.810853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96276348     iterations=     7 aa     0.350955         1.79069       -0.163326    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57336361     iterations=    13 aa     -2.03468       -0.447499       -0.853955    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57336361     iterations=    11 aa      1.38502       -0.405268        -2.02014    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75372750     iterations=    10 aa     0.219315        0.554466         2.38146    
guidesymopt> BEST orientation guidesym value     -20.57336361     for aa     0.5361006889         1.042593587        0.3668031455     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8624664     RMS=    0.7946373919E-02
guidesymcheck> mean and sd:         0.5078614581        0.4219312636 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5144989974        0.4468749826 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.1222380904        3.5996501641       -3.2597366550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67210 E=    -118.815807864431     steps=   99 RMS= 0.75835E-02 Markov E=    -119.862466424476     t=     4053.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67211 E=    -119.420293149030     steps=  137 RMS= 0.78450E-02 Markov E=    -119.862466424476     t=     4053.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67212 E=    -119.984414435271     steps=   82 RMS= 0.65815E-02 Markov E=    -119.862466424476     t=     4053.6
guidesymopt> initial guidesym value for identity orientation=    -20.00046533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50809341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36669731     iterations=     9 aa     0.382185        -2.11653       -0.759399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36669731     iterations=    10 aa      1.32370        -1.58030       -0.134706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36669731     iterations=    11 aa      2.11844         1.31375         1.45210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06444747     iterations=    10 aa     0.469329         1.91313         1.94628    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36669731     iterations=    15 aa    -0.367393         1.05873       -0.847485    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50809341     iterations=    14 aa      2.51483        -1.30485         1.80939    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15439108     iterations=    26 aa     -1.00006        0.173476        -1.39709    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.50809341     iterations=    19 aa     0.405653         1.10226        0.581141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84330488     iterations=     8 aa     -1.19204         1.02588        -1.64061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83597716     iterations=    11 aa      1.05114         1.44376         2.31306    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32596093     iterations=    10 aa     0.799873        0.517857         2.33558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06444747     iterations=     7 aa     -1.30574         1.10702        -1.10919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06924242     iterations=     8 aa     -1.78953        -1.08109        -1.56076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90761343     iterations=    12 aa     0.126051       -0.675320       -0.511401    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06444747     iterations=    17 aa     0.626520        -1.83246        -1.88768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73052096     iterations=    17 aa    -0.605659        0.909733        -1.26252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06444747     iterations=    16 aa     0.278246        -2.07224        -2.12530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02157940     iterations=     8 aa    -0.489884        -1.72974       -0.981194E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50809341     iterations=    11 aa     -1.79083       -0.943404       -0.519784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32596093     iterations=    11 aa     -1.14874         2.15452       -0.381628    
guidesymopt> BEST orientation guidesym value     -20.50809341     for aa     -1.790826628       -0.9434036649       -0.5197842326     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9844144     RMS=    0.6581460524E-02
guidesymcheck> mean and sd:         0.5189545542        0.4398888419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.5830586072        2.5830586072       -3.3869899630
guidesymcheck> mean and sd:         0.5377687327        0.4391875063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.9798726610        4.5629312683       -3.3869899630
       9        2.1818606154        3.6700134721       -2.9665755336
guidesymcheck> suggest replacing atom        9 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67213 E=     -119.8943527970 steps=  135 RMS= 0.45409E-02                               t=     4053.7
guidesymcheck> suggest replacing atom       54 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67214 E=     -119.1715902261 steps=  103 RMS= 0.59725E-02                               t=     4053.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67215 E=    -119.597697798953     steps=  183 RMS= 0.63272E-02 Markov E=    -119.984414435271     t=     4053.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67216 E=    -120.034683039323     steps=   84 RMS= 0.51376E-02 Markov E=    -119.984414435271     t=     4053.9
guidesymopt> initial guidesym value for identity orientation=    -19.96957324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83151395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67851480     iterations=    23 aa    -0.891270       -0.270623       -0.823033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32107035     iterations=    10 aa     0.775316         1.41032        0.404942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30503344     iterations=     8 aa    -0.465779         1.90688       -0.935824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78453389     iterations=    12 aa     0.661704        -2.05303       -0.675286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49191315     iterations=     8 aa      1.12436        0.446562         1.90711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54874066     iterations=    10 aa     0.875831        0.453090       -0.631853    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08612194     iterations=     7 aa     0.788336        0.641593        -2.15688    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78453389     iterations=    17 aa     0.138303         1.22711        -1.76335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67851480     iterations=    16 aa    -0.275133         2.42776        0.960991    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35456891     iterations=    21 aa    -0.705671        0.195571E-01    -2.25703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19635468     iterations=     7 aa      1.91653       -0.521184       -0.428384E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49191315     iterations=    11 aa     -1.48902         1.52800       -0.136573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67851480     iterations=    12 aa     -1.12179         2.36666         1.21516    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78453389     iterations=    10 aa     -1.18192       -0.376405         1.78726    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46080791     iterations=    10 aa      1.71757         2.08700        -1.32331    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78453389     iterations=    11 aa      2.08682         1.33079         1.37937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45176834     iterations=    15 aa     -1.60156        -2.36298        0.256205E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67851480     iterations=     8 aa     -2.29169         1.86022         1.41492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67851480     iterations=    16 aa     0.549410        -1.06544         2.38809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32107035     iterations=     9 aa     -1.65637         1.28803        -2.13759    
guidesymopt> BEST orientation guidesym value     -20.83151395     for aa      1.379048308       -0.8482521143        -2.493014859     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0346830     RMS=    0.5137605247E-02
guidesymcheck> mean and sd:         0.5235331206        0.4107877886 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.7832353869        1.7832353869       -3.6938449629
       1        1.9207414806        1.9207414806       -3.5201529322
guidesymcheck> suggest replacing atom        1 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67217 E=     -119.8840432251 steps=  194 RMS= 0.61570E-02                               t=     4054.0
guidesymcheck> suggest replacing atom       54 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67218 E=     -118.7002144250 steps=  126 RMS= 0.64420E-02                               t=     4054.1
guidesymcheck> mean and sd:         0.4975225434        0.3704823118 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.8778066807        3.6610420676       -3.0288136950
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67219 E=    -118.700994244023     steps=  115 RMS= 0.74212E-02 Markov E=    -120.034683039323     t=     4054.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67220 E=    -119.556524212906     steps=   86 RMS= 0.76915E-02 Markov E=    -120.034683039323     t=     4054.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67221 E=    -119.815542809387     steps=   76 RMS= 0.74820E-02 Markov E=    -120.034683039323     t=     4054.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67222 E=    -119.284071778083     steps=  103 RMS= 0.68602E-02 Markov E=    -120.034683039323     t=     4054.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67223 E=    -118.883502584637     steps=   84 RMS= 0.72890E-02 Markov E=    -120.034683039323     t=     4054.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67224 E=    -119.943607776574     steps=  106 RMS= 0.72042E-02 Markov E=    -120.034683039323     t=     4054.5
guidesymopt> initial guidesym value for identity orientation=    -20.04159850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80183846    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34393324     iterations=    10 aa     0.396148        -1.84521         1.88738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59225938     iterations=    11 aa     -1.95781         1.32067        0.430941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37069083     iterations=    12 aa      1.60642         1.21298        0.390197E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42705467     iterations=     7 aa     0.981795         1.41304         1.12985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35016943     iterations=    13 aa      1.50663        0.633040       -0.662227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24305769     iterations=    13 aa    -0.285095         1.18403       -0.308979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21087273     iterations=    10 aa    -0.550969        -1.21276        0.401454E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71293790     iterations=    11 aa      2.12284       -0.612587        0.517985    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21087273     iterations=     7 aa     -1.64463        0.121755        -1.95209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21087273     iterations=     7 aa     -1.72593        0.524634        -2.26834    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43512405     iterations=    12 aa    -0.862469        -1.96297         1.78317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28987986     iterations=    19 aa     0.789817        0.125077E-02     1.16520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71293790     iterations=    17 aa    -0.380347E-02     1.09268        -1.51411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34393324     iterations=     9 aa     0.621559        -1.86632         2.02887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35515001     iterations=     9 aa     0.798310         1.86614       -0.704914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35515001     iterations=     7 aa     -2.02038        0.896770         1.25716    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80183846     iterations=    12 aa     -1.44009         1.03291         2.72702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42705467     iterations=     9 aa     -1.28060         1.21986        -1.51277    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80183846     iterations=    13 aa      1.37138       -0.496905        -2.12017    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80183846     iterations=    11 aa     -1.86181       -0.834921       -0.588643    
guidesymopt> BEST orientation guidesym value     -20.80183846     for aa      1.371377661       -0.4969051678        -2.120172083     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9436078     RMS=    0.7204208847E-02
guidesymcheck> mean and sd:         0.5464772268        0.5437852821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.3494662738        3.3494662738       -3.6798577594
guidesymcheck> mean and sd:         0.5054647133        0.4112595500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.0819556970        5.4314219708       -3.6798577594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67225 E=    -120.066336898743     steps=   72 RMS= 0.63567E-02 Markov E=    -119.943607776574     t=     4054.5
guidesymopt> initial guidesym value for identity orientation=    -20.08814664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86963737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30430371     iterations=     7 aa    -0.460492         2.48277       -0.705587    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29126134     iterations=    10 aa     -2.29505        0.863670        0.185157E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76958889     iterations=     9 aa      2.28926       -0.262962E-01    0.784504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76958889     iterations=    11 aa      1.78165        -1.24957        0.125263    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86963737     iterations=    17 aa      1.13369        0.391042       -0.976898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03018942     iterations=    13 aa     -1.28696         2.00621        0.442512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76958889     iterations=    20 aa      2.06942         1.64533         1.36819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15411208     iterations=     5 aa     -2.36765       -0.697066        0.908709E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54951051     iterations=     8 aa      2.01279        -1.81266        -1.39158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37700367     iterations=    12 aa    -0.874216E-01    -1.68376         1.47974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76958889     iterations=    10 aa     0.333973         1.14356        -2.05268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76958889     iterations=    14 aa     -1.00567        0.158137         1.03725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40146020     iterations=     6 aa    -0.556797         1.88253        0.203377    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86963737     iterations=    19 aa     0.951313        0.660564       -0.492856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51833821     iterations=    10 aa     -1.53878         2.80317       -0.407405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30430371     iterations=     9 aa     0.229867       -0.774795        -1.30393    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86963737     iterations=    12 aa     0.362603         1.11117        0.657206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17736595     iterations=     8 aa    -0.673449         1.80480       -0.932410    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18000395     iterations=    14 aa      1.59329        0.961494         2.55821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95892387     iterations=     5 aa    -0.878564         1.05520        -1.96712    
guidesymopt> BEST orientation guidesym value     -20.86963737     for aa     0.3626025484         1.111167314        0.6572062767     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0663369     RMS=    0.6356705954E-02
guidesymcheck> mean and sd:         0.5154960041        0.5003986409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.9012579647        2.9012579647       -3.6494734947
guidesymcheck> mean and sd:         0.4800231950        0.3826296685 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7215480330        4.6228059977       -3.6494734947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67226 E=    -119.332989228776     steps=   92 RMS= 0.67372E-02 Markov E=    -120.066336898743     t=     4054.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67227 E=    -119.508504763575     steps=  108 RMS= 0.73562E-02 Markov E=    -120.066336898743     t=     4054.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67228 E=    -118.590343154225     steps=  106 RMS= 0.74884E-02 Markov E=    -120.066336898743     t=     4054.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67229 E=    -118.971290893397     steps=   70 RMS= 0.66823E-02 Markov E=    -120.066336898743     t=     4054.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67230 E=    -120.066668572793     steps=   69 RMS= 0.71900E-02 Markov E=    -120.066336898743     t=     4054.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67231 E=    -119.145382152461     steps=  119 RMS= 0.51762E-02 Markov E=    -120.066668572793     t=     4054.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67232 E=    -118.629749701622     steps=  113 RMS= 0.77909E-02 Markov E=    -120.066668572793     t=     4055.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67233 E=    -119.762121901953     steps=  135 RMS= 0.63196E-02 Markov E=    -120.066668572793     t=     4055.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67234 E=    -119.753067354117     steps=  119 RMS= 0.48750E-02 Markov E=    -120.066668572793     t=     4055.1
guidesymopt> initial guidesym value for identity orientation=    -20.15629116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04447520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41115322     iterations=    10 aa    -0.978057         1.08965        0.931988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60927793     iterations=     9 aa     -1.25826        -2.53884        0.691278E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56823384     iterations=    17 aa    -0.741462        0.464356        -2.26078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46940505     iterations=     8 aa      1.21477        -1.39234        -1.93945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59207575     iterations=     7 aa     -2.06485       -0.260234        -2.25442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42372733     iterations=     9 aa     0.278388         1.31163        -1.25168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84419669     iterations=    13 aa    -0.981851        0.270662        0.926431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80430117     iterations=     9 aa    -0.153815       -0.899681        -1.39787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48754620     iterations=    15 aa     -1.27492         1.51203        -1.45692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59207575     iterations=     7 aa     0.284679         1.64090       -0.375748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56823384     iterations=     9 aa    -0.758184        0.177739        -1.64270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32104461     iterations=     8 aa     0.311837        0.398089         2.14466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79391729     iterations=     9 aa    -0.856608       -0.371712       -0.460872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23590914     iterations=     8 aa      3.21690        0.510359E-01   -0.396116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42372733     iterations=    11 aa      1.86697       -0.744883        0.892335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38678535     iterations=     8 aa      1.10564        -2.02747       -0.943190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27995402     iterations=     9 aa     0.611764       -0.224969         2.82814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84419669     iterations=    16 aa     0.283110        -2.24901       -0.750411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01057087     iterations=     7 aa      1.22207        0.550149        -2.34605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84419669     iterations=    13 aa     0.110382         1.10614        -1.62992    
guidesymopt> BEST orientation guidesym value     -21.04447520     for aa      1.299884280        0.2048781568E-01    -1.528551304     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.7530674     RMS=    0.4875025116E-02
guidesymcheck> mean and sd:         0.4705953328        0.4041993378 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4629457090        0.4323279900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        2.5745477435        4.2227366782       -3.6132127328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67235 E=    -120.063534990550     steps=  105 RMS= 0.73648E-02 Markov E=    -119.753067354117     t=     4055.2
guidesymopt> initial guidesym value for identity orientation=    -20.17129889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53955706    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41361977     iterations=    17 aa    -0.556478        -2.88933        0.111425    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34493693     iterations=    14 aa      2.26317       -0.680727E-01    -1.70069    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25859330     iterations=    11 aa      1.87549        0.972030E-01    0.440191    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67175266     iterations=     9 aa     0.757894E-02   -0.876067        -1.12140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64450166     iterations=     9 aa     0.713530         1.49332       -0.799938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41361977     iterations=    16 aa      3.16039        0.914392        0.233238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53955706     iterations=    10 aa     -2.68632        -1.59493        0.500280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50479784     iterations=    27 aa    -0.662011        -1.93664         1.73731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53955706     iterations=     8 aa     -1.57704         2.34413        0.574023E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.67175266     iterations=     9 aa     0.965012        0.507367E-02     1.81384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23534373     iterations=    14 aa    -0.963297         1.93295        -1.30262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31073157     iterations=     7 aa      1.66493        -1.38278         1.63274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33950403     iterations=     8 aa     -1.62582        -1.53424       -0.550739    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.67921397     iterations=    11 aa    -0.747210E-01    -1.15231        -1.73515    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53955706     iterations=    26 aa      2.15042         2.10608       -0.460216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53955706     iterations=    14 aa      1.79457         2.36770       -0.428008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28194973     iterations=    10 aa     0.732151        -2.40024        0.691690    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98422090     iterations=    12 aa      2.31604        0.364311         1.21349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28708171     iterations=    10 aa     0.478935       -0.417536E-01    -1.75876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60638026     iterations=    10 aa    -0.944454        0.770502        -2.31292    
guidesymopt> BEST orientation guidesym value     -20.98422090     for aa      2.316037602        0.3643114762         1.213489639     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0635350     RMS=    0.7364838923E-02
guidesymcheck> mean and sd:         0.4224918871        0.2772487246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3576867186        1.3576867186       -3.4900853297
guidesymcheck> mean and sd:         0.4366512689        0.3047681843 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4994752830        1.5866561941       -3.4626010471
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67236 E=    -118.924903118255     steps=  166 RMS= 0.69603E-02 Markov E=    -120.063534990550     t=     4055.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67237 E=    -120.062658707440     steps=   72 RMS= 0.79206E-02 Markov E=    -120.063534990550     t=     4055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67238 E=    -120.064158350048     steps=   68 RMS= 0.56760E-02 Markov E=    -120.062658707440     t=     4055.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67239 E=    -118.692598314790     steps=   86 RMS= 0.78845E-02 Markov E=    -120.064158350048     t=     4055.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67240 E=    -119.782819118329     steps=   69 RMS= 0.70415E-02 Markov E=    -120.064158350048     t=     4055.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67241 E=    -118.912581210351     steps=   73 RMS= 0.67998E-02 Markov E=    -120.064158350048     t=     4055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67242 E=    -118.931068923915     steps=   76 RMS= 0.61487E-02 Markov E=    -120.064158350048     t=     4055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67243 E=    -119.674463338568     steps=   69 RMS= 0.73325E-02 Markov E=    -120.064158350048     t=     4055.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67244 E=    -120.224364639518     steps=  152 RMS= 0.46912E-02 Markov E=    -120.064158350048     t=     4055.7
guidesymopt> initial guidesym value for identity orientation=    -20.13815898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87281186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28551429     iterations=     5 aa      1.07539        -2.44885        0.369002    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27384935     iterations=    12 aa     -1.23108       -0.889449       -0.539917    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17576463     iterations=     7 aa     0.744420         1.99607         1.45616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44238780     iterations=    11 aa     0.142638       -0.681494        -1.17098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42609551     iterations=     9 aa     -1.73314       -0.647980       -0.593178E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50944944     iterations=    12 aa      1.35866        0.391252        0.598659    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16133489     iterations=    17 aa     -1.35182       -0.366215         2.17673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47654040     iterations=    15 aa     0.678859         1.34746       -0.838160    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16133489     iterations=    24 aa    -0.921683        0.634765        0.676788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36610057     iterations=     9 aa     -1.26470        -1.28125       -0.447155    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87281186     iterations=    11 aa    -0.639192       -0.841183        0.279470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50944944     iterations=    11 aa    -0.858341E-02     2.33669        -1.93708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53686429     iterations=     9 aa      1.90503         1.04297       -0.746232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26798862     iterations=     8 aa    -0.850261E-01   -0.113163        0.764772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87281186     iterations=    11 aa      1.84442        -2.02865        -1.59223    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16133489     iterations=    17 aa      2.27404       -0.192146E-01     1.14533    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16133489     iterations=    10 aa    -0.903333        -2.10005        -1.16996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81326621     iterations=    12 aa     -1.04451        -2.04624        0.403487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43243825     iterations=    11 aa    -0.505595         1.78598        -1.48793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18124920     iterations=     7 aa      2.44791       -0.725321         1.70213    
guidesymopt> BEST orientation guidesym value     -21.16133489     for aa     -1.351823710       -0.3662147632         2.176727679     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2243646     RMS=    0.4691212590E-02
guidesymcheck> mean and sd:         0.4545796542        0.3864148167 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4305804133        0.3838927673 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.7408656296        3.2273861398       -3.4653022650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67245 E=    -119.999350999178     steps=  130 RMS= 0.78668E-02 Markov E=    -120.224364639518     t=     4055.8
guidesymopt> initial guidesym value for identity orientation=    -20.50472241    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68906159    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97965081     iterations=    13 aa    -0.975080        0.998491        -3.06129    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97965081     iterations=    10 aa      2.43350        -1.19043        -1.19628    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.97965081     iterations=    13 aa    -0.291997E-01   -0.907557         1.20286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88917029     iterations=    13 aa      2.38615        0.296600         1.68210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85642498     iterations=     9 aa     0.889994       -0.249088        0.881241    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74781987     iterations=    10 aa      2.05985       -0.933768        0.121619E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31658343     iterations=     9 aa      1.70157        -1.21006        0.460715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55778165     iterations=     8 aa     -1.74871        0.614625         1.16089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58307341     iterations=     6 aa    -0.304862       -0.704283         2.57325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90722895     iterations=     8 aa     -2.11237       -0.913352E-01    -1.42014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74781987     iterations=     9 aa      1.62012        -1.61589       -0.366410    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68515805     iterations=    10 aa      2.79074        0.297861E-01    0.863985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97965081     iterations=     9 aa      2.47858       -0.490762E-01   -0.889512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85642498     iterations=    15 aa     -1.68958         1.48555        0.269088E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13760818     iterations=    18 aa    -0.967168E-01     1.11438         1.69497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63626203     iterations=    12 aa    -0.914409        0.569078         2.49117    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85038426     iterations=     8 aa      1.08010         1.43793       -0.473527    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97965081     iterations=    11 aa      1.63942         1.60593       -0.125129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96411948     iterations=     8 aa      1.13635        0.475836        0.356698E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13760818     iterations=    13 aa     -1.87819         2.01825        -1.45967    
guidesymopt> BEST orientation guidesym value     -21.31658343     for aa      1.701567204        -1.210057847        0.4607146069     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9993510     RMS=    0.7866795727E-02
guidesymcheck> mean and sd:         0.4500071863        0.3964529870 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.6771095139        1.6771095139       -3.8334529060
      26        1.9473930761        1.9473930761       -3.3946112842
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67246 E=     -119.1562916831 steps=   61 RMS= 0.77758E-02                               t=     4055.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67247 E=     -118.5789634509 steps=   74 RMS= 0.64963E-02                               t=     4056.0
guidesymcheck> mean and sd:         0.4506656743        0.3912727814 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        1.6680460120        2.0942806535       -3.7498808814
      54        1.8888539415        1.9695153639       -2.8394461417
guidesymcheck> suggest replacing atom       54 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67248 E=     -119.0684290274 steps=   99 RMS= 0.76480E-02                               t=     4056.0
guidesymcheck> suggest replacing atom       30 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67249 E=     -119.7939099949 steps=   93 RMS= 0.71024E-02                               t=     4056.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67250 E=    -120.736590047046     steps=  131 RMS= 0.73738E-02 Markov E=    -119.999350999178     t=     4056.1
guidesymopt> initial guidesym value for identity orientation=    -19.79296158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46254650    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46604498     iterations=    23 aa    -0.372300        0.926257       -0.719792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37939753     iterations=    14 aa     0.984072        0.230687       -0.945133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84445800     iterations=     8 aa     -1.70339       -0.585040         1.80169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07514187     iterations=    11 aa    -0.796402        0.212933        -1.28144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37939753     iterations=    13 aa      3.08998        -1.04227         1.50709    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46254650     iterations=     9 aa    -0.508999        0.715004       -0.642606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37939753     iterations=    20 aa     0.516856        0.833425        0.497477    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40538164     iterations=    12 aa     0.286501E-01   -0.403007        -3.01962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98079057     iterations=     7 aa      2.44700        -1.29658        0.347521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37939753     iterations=    11 aa     0.323103        0.955050        0.916655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85948626     iterations=     8 aa     -1.14474        0.193629       -0.187409    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26632259     iterations=     8 aa    -0.452354E-01   -0.879789         1.21762    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46254650     iterations=    10 aa    -0.283640E-02     1.00018        -1.78184    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35091212     iterations=    25 aa      1.04116        0.462139         2.02987    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.46604498     iterations=     8 aa     -1.12271       -0.640550         2.35993    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46604498     iterations=     8 aa     -1.08564       -0.326558E-01     1.50786    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88860125     iterations=    15 aa      2.74042       -0.832984       -0.274418    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37939753     iterations=    13 aa      1.09017       -0.640499        -2.29738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07998473     iterations=    13 aa      2.04794       -0.788124E-01    -1.15158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29992989     iterations=    14 aa     -2.56338       -0.757524E-01    0.479337    
guidesymopt> BEST orientation guidesym value     -20.46604498     for aa     -1.085639698       -0.3265578486E-01     1.507860012     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7365900     RMS=    0.7373797477E-02
guidesymcheck> mean and sd:         0.5346459951        0.3947125921 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.8515508873        1.8515508873       -3.6674377987
guidesymcheck> mean and sd:         0.5062355202        0.3609819800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1596642529        2.8338995894       -3.8445790986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67251 E=    -120.642513929071     steps=   84 RMS= 0.76891E-02 Markov E=    -120.736590047046     t=     4056.2
guidesymopt> initial guidesym value for identity orientation=    -19.89760886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42634588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05006516     iterations=    18 aa    -0.537302        -1.61252       -0.431877    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53418290     iterations=    14 aa    -0.996493        -2.29864        -1.28924    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97682007     iterations=     9 aa    -0.453321         1.50110        -1.25721    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42634588     iterations=    15 aa      1.72809         1.55415       -0.133592    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30153198     iterations=    14 aa     0.209316       -0.114768        0.408708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48345474     iterations=     8 aa     -2.02980        0.929259        0.324378    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53418290     iterations=    20 aa    -0.896481        0.468736        0.494403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38895887     iterations=    13 aa    -0.639298        -2.55747        -1.11947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42634588     iterations=    15 aa     -2.03557         1.97280         1.23159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11754800     iterations=    15 aa    -0.973717        -1.04741        -1.85761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48345474     iterations=     8 aa      1.45915         2.26498        -1.33392    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34613713     iterations=    15 aa     -1.63793        -1.73127       -0.326407E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40088386     iterations=     7 aa     -1.40560         2.70764       -0.306288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00693823     iterations=     7 aa     0.229272         2.00684        -2.21489    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40088386     iterations=    13 aa     0.206505       -0.849206E-01    -1.01091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17186123     iterations=     9 aa      2.04162        -1.28762        -1.69227    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53418290     iterations=     7 aa      2.29631        0.720051         1.14456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05120014     iterations=    10 aa    -0.872290       -0.216701       -0.187769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42634588     iterations=    12 aa    -0.872606       -0.155672        -1.29336    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07815874     iterations=    11 aa     0.484449        0.192585       -0.364590    
guidesymopt> BEST orientation guidesym value     -20.53418290     for aa      2.296312764        0.7200512873         1.144564275     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6425139     RMS=    0.7689069355E-02
guidesymcheck> mean and sd:         0.5309344780        0.4576947649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1650004940        2.1650004940       -3.7083864480
guidesymcheck> mean and sd:         0.5590295647        0.5430503138 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.9437685225        4.6256971155       -3.2772287364
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67252 E=    -120.481442920253     steps=   74 RMS= 0.75356E-02 Markov E=    -120.642513929071     t=     4056.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67253 E=    -119.960062778735     steps=  102 RMS= 0.68080E-02 Markov E=    -120.642513929071     t=     4056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67254 E=    -120.296614573099     steps=   63 RMS= 0.71485E-02 Markov E=    -120.642513929071     t=     4056.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67255 E=    -120.038801088096     steps=   99 RMS= 0.56978E-02 Markov E=    -120.642513929071     t=     4056.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67256 E=    -120.621595308079     steps=   93 RMS= 0.73566E-02 Markov E=    -120.642513929071     t=     4056.5
guidesymopt> initial guidesym value for identity orientation=    -20.18665183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63418302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64513786     iterations=    18 aa      1.32173         1.69869       -0.380809E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74901791     iterations=    12 aa      1.45248        -1.63716        0.138353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55718490     iterations=    17 aa      2.41219       -0.442804       -0.961945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27578210     iterations=     8 aa     0.898861         2.79503       -0.731771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18300141     iterations=    11 aa     -1.07982         1.22629        -1.16657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53330400     iterations=     9 aa     -2.91077       -0.785910        0.142931    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57152511     iterations=     8 aa    -0.626930       -0.760770         2.85229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59832975     iterations=    14 aa     -2.07251         1.64703        -1.13412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30833447     iterations=    11 aa    -0.444856        0.508719         1.28684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64513786     iterations=    15 aa      1.05446       -0.941186         2.60664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57152511     iterations=    13 aa    -0.115210        0.727074        -1.51603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40686467     iterations=     8 aa     0.339624        -1.73830       -0.115468    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76667215     iterations=    15 aa     -1.03400        -1.01873         2.86207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30833447     iterations=    11 aa     -1.72906        -1.97895       -0.594075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18300141     iterations=     7 aa    -0.856338        -1.64730         1.83307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49173188     iterations=    13 aa     0.741513        0.464115       -0.613508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64513786     iterations=    19 aa     0.542103         2.11624        0.434608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63418302     iterations=    10 aa     0.324150         2.43485       -0.962422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40686467     iterations=    13 aa     0.513779        -1.69363        0.316624E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09262398     iterations=    12 aa      2.14194       -0.569510       -0.478504    
guidesymopt> BEST orientation guidesym value     -20.76667215     for aa     -1.034000065        -1.018731336         2.862068741     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6215953     RMS=    0.7356641107E-02
guidesymcheck> mean and sd:         0.4897302645        0.3581032248 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.6089752097        1.6089752097       -3.0546221161
      11        1.6609256690        1.6609256690       -3.5653602747
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67257 E=     -120.9572178825 steps=   98 RMS= 0.74675E-02                               t=     4056.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67258 E=     -119.4526486912 steps=   70 RMS= 0.78962E-02                               t=     4056.6
guidesymcheck> mean and sd:         0.5048286004        0.3414408553 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.6215953     to     -120.9572179    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67259 E=    -120.229116493103     steps=   59 RMS= 0.73796E-02 Markov E=    -120.957217882499     t=     4056.7
guidesymopt> initial guidesym value for identity orientation=    -19.95921533    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33704853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39550092     iterations=    13 aa     -2.90908        0.695882       -0.143287    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39550092     iterations=    12 aa     0.129330        0.126606        0.864373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91296775     iterations=     7 aa     -1.52836         1.75728        0.676652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33704853     iterations=    19 aa    -0.190264         1.02122         1.75955    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57973112     iterations=    16 aa      1.97241        -1.01113        0.431605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55804651     iterations=    15 aa      1.94855       -0.690042        0.306372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17859520     iterations=     8 aa    -0.420863        -1.21909       -0.483385E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55804651     iterations=    12 aa     -1.17636       -0.336926         1.54096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09932806     iterations=    12 aa    -0.693902        -3.15481        0.854084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06710852     iterations=     8 aa     0.307204         1.51949        -1.59469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00983470     iterations=    15 aa    -0.598571        -1.78346       -0.356725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33704853     iterations=    10 aa     0.431028        0.798892        0.510423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47364095     iterations=    12 aa     0.509148        -1.26503         1.80334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04666510     iterations=    14 aa      1.48611       -0.908830       -0.175131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83826120     iterations=     5 aa     -1.68106         2.12300       -0.627649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26957419     iterations=    11 aa     0.480747        0.948059        0.504168    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33704853     iterations=    15 aa    -0.414985        -2.28493        0.620977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05754863     iterations=     9 aa     0.563108        -2.44642        0.211094    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50094357     iterations=    16 aa     -1.07032       -0.932371        -2.84089    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.62882052     iterations=    14 aa      2.10560        0.598270       -0.436122    
guidesymopt> BEST orientation guidesym value     -20.62882052     for aa      2.105598320        0.5982697158       -0.4361224956     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9572179     RMS=    0.7379598243E-02
guidesymcheck> mean and sd:         0.4393965788        0.2984479617 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      57        1.3354255491        1.3354255491       -2.9521263075
      29        1.3383061770        1.3383061770       -3.4013709943
guidesymcheck> suggest replacing atom       29 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67260 E=     -120.1216348598 steps=   84 RMS= 0.78689E-02                               t=     4056.7
guidesymcheck> suggest replacing atom       57 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67261 E=     -120.2615105530 steps=   50 RMS= 0.77842E-02                               t=     4056.8
guidesymcheck> mean and sd:         0.4353516938        0.2893154576 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67262 E=    -119.539135426609     steps=  129 RMS= 0.73852E-02 Markov E=    -120.957217882499     t=     4056.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67263 E=    -120.460756454732     steps=   91 RMS= 0.57962E-02 Markov E=    -120.957217882499     t=     4056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67264 E=    -119.129508556274     steps=   73 RMS= 0.44637E-02 Markov E=    -120.957217882499     t=     4056.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67265 E=    -120.699323530985     steps=  135 RMS= 0.60147E-02 Markov E=    -120.957217882499     t=     4057.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67266 E=    -119.866135733648     steps=  118 RMS= 0.54150E-02 Markov E=    -120.957217882499     t=     4057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67267 E=    -119.405264499121     steps=   97 RMS= 0.69586E-02 Markov E=    -120.957217882499     t=     4057.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67268 E=    -119.803863466038     steps=  101 RMS= 0.74649E-02 Markov E=    -120.957217882499     t=     4057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67269 E=    -120.671534695560     steps=   67 RMS= 0.75023E-02 Markov E=    -120.957217882499     t=     4057.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67270 E=    -119.196235300562     steps=   60 RMS= 0.58681E-02 Markov E=    -120.957217882499     t=     4057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67271 E=    -120.425864554924     steps=   73 RMS= 0.70683E-02 Markov E=    -120.957217882499     t=     4057.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67272 E=    -120.675179303934     steps=   63 RMS= 0.67417E-02 Markov E=    -120.957217882499     t=     4057.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67273 E=    -120.956946039490     steps=   50 RMS= 0.75447E-02 Markov E=    -120.957217882499     t=     4057.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67274 E=    -119.962162919776     steps=  115 RMS= 0.44302E-02 Markov E=    -120.956946039490     t=     4057.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67275 E=    -120.956652447657     steps=   51 RMS= 0.75896E-02 Markov E=    -120.956946039490     t=     4057.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67276 E=    -119.845506777988     steps=  191 RMS= 0.42355E-02 Markov E=    -120.956652447657     t=     4057.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67277 E=    -120.654924915306     steps=   85 RMS= 0.39261E-02 Markov E=    -120.956652447657     t=     4057.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67278 E=    -120.942873298355     steps=   62 RMS= 0.65560E-02 Markov E=    -120.956652447657     t=     4057.7
guidesymopt> initial guidesym value for identity orientation=    -20.18293203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32857435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29957310     iterations=     9 aa     -1.89493       -0.873071        0.169821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25427996     iterations=     6 aa      2.46352        -1.79155       -0.164543    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53030515     iterations=    10 aa    -0.953841       -0.709710       -0.509710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16864058     iterations=     8 aa    -0.512915         1.47518        0.514910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99182569     iterations=    18 aa     0.198348       -0.801610        0.466428    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.60138857     iterations=    10 aa    -0.314271        -1.04935        -1.88344    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25427996     iterations=     8 aa      2.48301        -1.76246       -0.162874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38705135     iterations=    13 aa     -2.28782        0.482932        0.988160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06360700     iterations=     9 aa    -0.658047         2.01440        -1.52923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44315351     iterations=    17 aa     0.152176       -0.148975        -2.09963    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64718017     iterations=    19 aa      2.18353        0.155589        0.904261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04152216     iterations=    16 aa     -1.69740        0.516151E-02   -0.509955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44571318     iterations=    10 aa     -2.13774        -1.95594        0.724949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53030515     iterations=     8 aa     0.849303         1.78484        0.258346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01594820     iterations=     9 aa    -0.602460        0.421812         1.93284    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16864058     iterations=     8 aa     0.233233         1.52698       -0.255690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04152216     iterations=    13 aa     -1.70610        0.211759       -0.688832    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15656504     iterations=     8 aa      2.26551         1.64494        0.822062E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.64718017     iterations=    10 aa    -0.623232        0.906612       -0.514531    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64718017     iterations=    10 aa      2.03010         1.39985         1.42896    
guidesymopt> BEST orientation guidesym value     -20.64718017     for aa      2.030101365         1.399845237         1.428957050     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9428733     RMS=    0.6555978049E-02
guidesymcheck> mean and sd:         0.5126966208        0.4098990682 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9864424596        1.9864424596       -3.7743022932
guidesymcheck> mean and sd:         0.5408784497        0.4797660821 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.5361664783        4.5226089379       -3.7743022932
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67279 E=    -120.574558427695     steps=   96 RMS= 0.63521E-02 Markov E=    -120.942873298355     t=     4057.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67280 E=    -120.943718456861     steps=   59 RMS= 0.62543E-02 Markov E=    -120.942873298355     t=     4057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67281 E=    -119.763513397952     steps=   91 RMS= 0.51352E-02 Markov E=    -120.943718456861     t=     4057.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67282 E=    -120.318830452776     steps=   58 RMS= 0.55720E-02 Markov E=    -120.943718456861     t=     4057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67283 E=    -119.493859181974     steps=  102 RMS= 0.77627E-02 Markov E=    -120.943718456861     t=     4057.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67284 E=    -120.957588025839     steps=   83 RMS= 0.67928E-02 Markov E=    -120.943718456861     t=     4058.0
guidesymopt> initial guidesym value for identity orientation=    -20.06363544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81628809    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13247885     iterations=    10 aa    -0.781699         2.53678        -1.56938    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81628809     iterations=    14 aa     0.642926        -2.08241       -0.704517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40409811     iterations=    13 aa    -0.640602        0.980692E-01    0.867531    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56325034     iterations=    10 aa      1.88558         1.04139       -0.171156    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94803504     iterations=     9 aa    -0.935084         2.17041        0.290927    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04676039     iterations=    13 aa      1.05633         1.98919         1.88450    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92600941     iterations=     8 aa    -0.107968        -1.44969       -0.583969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49676645     iterations=    17 aa    -0.667792       -0.922231        0.607273E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34894879     iterations=     8 aa     -2.68315         1.36963       -0.141647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20571499     iterations=    10 aa      1.79422         1.56372         1.91802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15713625     iterations=    15 aa     0.308705       -0.122808         1.75631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15713625     iterations=     9 aa     -2.82792        -1.39254        0.456308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33935460     iterations=     9 aa     -2.41743       -0.273139       -0.828187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66343772     iterations=    12 aa     0.835095       -0.461127        0.630211    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.81628809     iterations=    36 aa     -1.16114        -2.28153        -1.44312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33935460     iterations=     9 aa      1.03914       -0.159817        -2.03011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66343772     iterations=     7 aa     -1.60715         1.51217        0.100704    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66343772     iterations=    14 aa     -1.40161         1.70245       -0.409638E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40409811     iterations=    14 aa    -0.676721       -0.356213         2.08617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07203387     iterations=     9 aa     0.530157         2.38232         1.93280    
guidesymopt> BEST orientation guidesym value     -20.81628809     for aa     0.6429257283        -2.082409475       -0.7045165817     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9575880     RMS=    0.6792766079E-02
guidesymcheck> mean and sd:         0.4532615653        0.3709698333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9681017479        1.9681017479       -3.8066170453
guidesymcheck> mean and sd:         0.4377450611        0.3356603656 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.4664039712        1.6868917638       -3.8598727935
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67285 E=    -119.473193302355     steps=   86 RMS= 0.69855E-02 Markov E=    -120.957588025839     t=     4058.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67286 E=    -120.065259992168     steps=  137 RMS= 0.74456E-02 Markov E=    -120.957588025839     t=     4058.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67287 E=    -120.943350449210     steps=   70 RMS= 0.72691E-02 Markov E=    -120.957588025839     t=     4058.2
guidesymopt> initial guidesym value for identity orientation=    -20.06391742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82372681    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02649541     iterations=     6 aa     -1.90252        0.570752         1.41038    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52658103     iterations=     7 aa      1.61125         1.44360        0.108295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22575538     iterations=    11 aa    -0.699488        -1.94743        0.498372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22575538     iterations=    11 aa    -0.157340         1.23776         1.54018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52658103     iterations=    16 aa     0.655347         2.15802        0.717988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94926034     iterations=     8 aa     0.794569        -1.54779        0.738302E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11726928     iterations=     8 aa      1.43804         2.53934       -0.359837    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.82372681     iterations=    18 aa     -3.25229       -0.970713        -1.58843    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82372681     iterations=    31 aa    -0.987242        0.398218        0.474292    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82372681     iterations=    21 aa    -0.260465        -2.33204        -1.17428    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82372681     iterations=    27 aa      1.70940        -1.19994        0.405576E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27537779     iterations=     6 aa      1.33743        -1.17312        0.110577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53482956     iterations=    14 aa     0.776853       -0.542653        0.437727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32228910     iterations=     8 aa      2.69673        -1.75687        0.256724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52658103     iterations=    12 aa      2.11942        -1.33627        -1.24552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31475244     iterations=    10 aa     -2.28671       -0.605530       -0.708789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17497071     iterations=     9 aa     -1.57337       -0.746921        0.168614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22575538     iterations=    11 aa     -1.89516         1.95480        -1.68395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39368064     iterations=     7 aa     -1.01760       -0.682627       -0.532963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39368064     iterations=     8 aa     -1.93561         1.66458         1.76123    
guidesymopt> BEST orientation guidesym value     -20.82372681     for aa    -0.9872417416        0.3982183194        0.4742922955     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9433504     RMS=    0.7269110138E-02
guidesymcheck> mean and sd:         0.4351136381        0.3389516628 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4523817608        0.3856153295 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9564173298        2.7298101782       -3.7586642702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67288 E=    -120.942832738989     steps=   67 RMS= 0.73275E-02 Markov E=    -120.943350449210     t=     4058.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67289 E=    -121.060058669347     steps=  116 RMS= 0.65807E-02 Markov E=    -120.942832738989     t=     4058.3
guidesymopt> initial guidesym value for identity orientation=    -20.02557927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24002290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87435934     iterations=    11 aa     0.332337         1.65005         1.66192    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69826247     iterations=    28 aa     -2.33603        0.204930        0.811681    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24002290     iterations=     9 aa     0.169472       -0.919067E-01   -0.581206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25332930     iterations=    10 aa     0.838205        0.374349       -0.676709    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69826247     iterations=     8 aa      1.07673        0.147886         1.80836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03897561     iterations=     6 aa    -0.394451         1.33055        0.321722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99892655     iterations=    12 aa      1.36639        -1.02574        0.112025    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69826247     iterations=    11 aa     -2.09552        -1.88334         1.41211    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69826247     iterations=     9 aa     0.166982       -0.960153        -1.01434    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36989041     iterations=    11 aa      2.15839        -1.15693        -1.18238    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07731297     iterations=    15 aa    -0.429817       -0.128383        -2.82877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06113720     iterations=    10 aa     0.652925        -1.44377        0.693279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98169406     iterations=     8 aa     -1.35151         1.59187         1.44549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24002290     iterations=    11 aa      1.94701        -2.63546        0.208085    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91085317     iterations=    17 aa    -0.371745E-01     1.85430        -2.22718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86522868     iterations=    14 aa     -1.78914        -1.79782       -0.696979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42685900     iterations=     8 aa     -2.08072       -0.715694       -0.139738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20523296     iterations=    12 aa      1.96531       -0.179021E-01    -1.22435    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.69826247     iterations=    14 aa     -1.92541         1.13471        0.349441    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43718863     iterations=     9 aa      2.43508        0.397593         1.00547    
guidesymopt> BEST orientation guidesym value     -20.69826247     for aa     -2.336025126        0.2049304797        0.8116812286     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0600587     RMS=    0.6580734316E-02
guidesymcheck> mean and sd:         0.4812210308        0.3984675384 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.7395622396        1.7395622396       -3.7561996911
      54        1.7680192722        1.7680192722       -3.7776129900
guidesymcheck> suggest replacing atom       54 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67290 E=     -118.7248040731 steps=   82 RMS= 0.60859E-02                               t=     4058.4
guidesymcheck> suggest replacing atom       26 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67291 E=     -120.1663684174 steps=   55 RMS= 0.58900E-02                               t=     4058.4
guidesymcheck> mean and sd:         0.4638895912        0.3596496192 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5840424641        2.5410726700       -3.6614366415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67292 E=    -120.397923909098     steps=  111 RMS= 0.70950E-02 Markov E=    -121.060058669347     t=     4058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67293 E=    -121.060200390577     steps=   60 RMS= 0.72549E-02 Markov E=    -121.060058669347     t=     4058.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67294 E=    -120.464290428732     steps=   64 RMS= 0.52015E-02 Markov E=    -121.060200390577     t=     4058.5
guidesymopt> initial guidesym value for identity orientation=    -19.86037135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40628186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80672080     iterations=    16 aa     0.597589       -0.750596       -0.872630E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37398722     iterations=    16 aa    -0.839499       -0.774707       -0.210434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36596398     iterations=    21 aa    -0.245505        0.992032         1.84701    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22336054     iterations=     9 aa     0.303866E-01   -0.315568        -3.00491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49020698     iterations=    14 aa     0.919278        0.929644        -2.67252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40628186     iterations=     5 aa     0.709012        -1.18141         2.64299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72627670     iterations=     9 aa     0.252411E-01     2.26327         1.56523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90916194     iterations=    11 aa     0.524250       -0.352342        -1.27896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40628186     iterations=     8 aa    -0.790521       -0.540934       -0.575021E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90916194     iterations=     9 aa     -1.91087         1.88974       -0.610014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22336054     iterations=     8 aa      2.42604        -2.21116        0.241821    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51286400     iterations=    13 aa      1.93115       -0.897772        0.283104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91876538     iterations=     9 aa      2.60182        0.763719       -0.359146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40628186     iterations=    14 aa    -0.979858       -0.155491       -0.872071    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51286400     iterations=    13 aa     -1.07655        0.969330E-01     1.05915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05011161     iterations=     7 aa      2.91952        -1.28897        0.823158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49020698     iterations=     9 aa      1.63044        -1.53322        0.128014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36283512     iterations=    12 aa     0.275455         1.02599         1.53436    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.80672080     iterations=     9 aa     -1.46949         1.61435        0.696152E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40628186     iterations=    11 aa     0.178758E-01    -1.10832         1.74369    
guidesymopt> BEST orientation guidesym value     -20.80672080     for aa     -1.469491433         1.614353216        0.6961520056E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4642904     RMS=    0.5201531435E-02
guidesymcheck> mean and sd:         0.4481708619        0.3641192530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.9100926545        1.9100926545       -3.6974083526
guidesymcheck> mean and sd:         0.4790149494        0.3988717298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7093852931        1.9345842339       -2.9938718168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67295 E=    -120.018001758293     steps=  166 RMS= 0.64566E-02 Markov E=    -120.464290428732     t=     4058.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67296 E=    -120.885218332861     steps=   93 RMS= 0.71095E-02 Markov E=    -120.464290428732     t=     4058.7
guidesymopt> initial guidesym value for identity orientation=    -20.12388916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53462138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21669902     iterations=    14 aa     -1.13398       -0.517232        0.374222    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05090200     iterations=    14 aa     -1.05179        -1.14211         1.58297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37685118     iterations=    11 aa     -2.10163        0.240046E-01    0.496141    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67018250     iterations=     9 aa     0.126780        -1.02543        -1.07533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45758433     iterations=     8 aa     -1.46681        0.632947         1.64813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40208171     iterations=    13 aa     0.502606         1.92835         2.40514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45758433     iterations=    11 aa     0.317117        -1.73805        0.401544E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28939596     iterations=    11 aa     -1.13468         2.03097        0.972180E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39351682     iterations=     8 aa    -0.897638        -1.81370        0.386929    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45758433     iterations=    11 aa    -0.886805         1.12082        0.859622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53462138     iterations=     8 aa      2.11819         2.51161       -0.178403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13006580     iterations=     7 aa      2.24451        -1.30621       -0.553525E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56451430     iterations=    19 aa    -0.736841         1.01098       -0.301439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59524859     iterations=    13 aa    -0.879032         1.03691        -2.62663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15217936     iterations=    20 aa    -0.329547         2.76779       -0.255091E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40208171     iterations=     8 aa      1.31594       -0.431316       -0.122833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42892345     iterations=    13 aa     0.685567         1.26906       -0.799101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55258563     iterations=    12 aa      2.28577        -1.07166        -1.38962    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58144599     iterations=    11 aa      1.76535         1.92049         1.53760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59524859     iterations=     9 aa    -0.992981        0.672133        -2.16655    
guidesymopt> BEST orientation guidesym value     -20.67018250     for aa     0.1267800037        -1.025431393        -1.075328155     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8852183     RMS=    0.7109503584E-02
guidesymcheck> mean and sd:         0.5372722111        0.4238225901 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4855087132        0.3446923135 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67297 E=    -119.605487868064     steps=   90 RMS= 0.77625E-02 Markov E=    -120.885218332861     t=     4058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67298 E=    -120.884947169823     steps=   53 RMS= 0.79571E-02 Markov E=    -120.885218332861     t=     4058.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67299 E=    -120.313145843254     steps=  127 RMS= 0.61987E-02 Markov E=    -120.884947169823     t=     4058.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67300 E=    -119.347785235739     steps=  106 RMS= 0.78803E-02 Markov E=    -120.884947169823     t=     4059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67301 E=    -120.885263884719     steps=   61 RMS= 0.56173E-02 Markov E=    -120.884947169823     t=     4059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67302 E=    -120.885085045969     steps=   68 RMS= 0.79898E-02 Markov E=    -120.885263884719     t=     4059.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67303 E=    -120.885298846402     steps=   62 RMS= 0.67516E-02 Markov E=    -120.885085045969     t=     4059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67304 E=    -120.265757028448     steps=   86 RMS= 0.76592E-02 Markov E=    -120.885298846402     t=     4059.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67305 E=    -118.530902928800     steps=   91 RMS= 0.67894E-02 Markov E=    -120.885298846402     t=     4059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67306 E=    -120.428439746530     steps=   87 RMS= 0.56464E-02 Markov E=    -120.885298846402     t=     4059.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67307 E=    -121.512497039981     steps=  202 RMS= 0.75682E-02 Markov E=    -120.885298846402     t=     4059.4
guidesymopt> initial guidesym value for identity orientation=    -20.14589789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91874677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49772497     iterations=    12 aa    -0.516520        -1.98636        0.654734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13882102     iterations=     8 aa     -1.53163        -1.42839        0.704677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49772497     iterations=    14 aa     -1.97633       -0.563157       -0.667692    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91874677     iterations=    12 aa    -0.365677        -1.16455        -1.67689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62825924     iterations=     7 aa    -0.242321         2.07189        -1.05559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86102527     iterations=    22 aa    -0.984019       -0.808264E-02    -1.10775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43531189     iterations=     9 aa     0.944384       -0.171142        -1.75785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58477571     iterations=     9 aa      1.94537       -0.597452         1.44496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86102527     iterations=    16 aa    -0.798414       -0.477442       -0.128009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88004255     iterations=    18 aa     -1.07921        0.645035E-01     1.63627    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43531189     iterations=    13 aa     -2.40241       -0.204031       -0.666019    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58477571     iterations=    12 aa     -1.80265        -1.16089        -1.65407    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86102527     iterations=    12 aa      2.27241        0.155912       -0.586710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88004255     iterations=     8 aa      2.29540         1.56407         1.43084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21678762     iterations=     7 aa     -1.59525        0.130288       -0.451484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00939324     iterations=     7 aa     -1.34001        0.495967E-01   -0.603509    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38255873     iterations=    10 aa     0.423911        0.825491         1.02702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25136513     iterations=    14 aa     0.478548         2.74801       -0.637578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89639575     iterations=    11 aa      1.64098        -1.41772       -0.147048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40926947     iterations=    12 aa      1.41905         1.30927        -2.16894    
guidesymopt> BEST orientation guidesym value     -20.91874677     for aa    -0.3656769196        -1.164554058        -1.676886970     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5124970     RMS=    0.7568192977E-02
guidesymcheck> mean and sd:         0.4860410577        0.4337135741 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9585508553        1.9585508553       -3.7301298438
guidesymcheck> mean and sd:         0.4492555452        0.3758926518 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.6726422550        2.3290555179       -3.8027080653
       9        1.9318688605        3.8904197157       -3.7301298438
guidesymcheck> suggest replacing atom        9 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67308 E=     -120.5393224089 steps=   82 RMS= 0.72421E-02                               t=     4059.4
guidesymcheck> suggest replacing atom       26 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67309 E=     -120.4008018044 steps=   56 RMS= 0.69047E-02                               t=     4059.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67310 E=    -120.649555906384     steps=  129 RMS= 0.68985E-02 Markov E=    -121.512497039981     t=     4059.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67311 E=    -118.992567944602     steps=   69 RMS= 0.59683E-02 Markov E=    -121.512497039981     t=     4059.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67312 E=    -121.172757762757     steps=  134 RMS= 0.71639E-02 Markov E=    -121.512497039981     t=     4059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67313 E=    -121.059061042460     steps=   83 RMS= 0.55781E-02 Markov E=    -121.512497039981     t=     4059.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67314 E=    -121.511869480433     steps=   97 RMS= 0.79065E-02 Markov E=    -121.512497039981     t=     4059.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67315 E=    -120.463583243152     steps=   98 RMS= 0.66299E-02 Markov E=    -121.511869480433     t=     4059.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67316 E=    -120.002352724510     steps=   88 RMS= 0.58984E-02 Markov E=    -121.511869480433     t=     4059.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67317 E=    -120.817094108707     steps=  189 RMS= 0.68965E-02 Markov E=    -121.511869480433     t=     4060.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67318 E=    -121.513550734212     steps=   77 RMS= 0.70092E-02 Markov E=    -121.511869480433     t=     4060.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67319 E=    -121.129698377077     steps=   97 RMS= 0.78570E-02 Markov E=    -121.513550734212     t=     4060.1
guidesymopt> initial guidesym value for identity orientation=    -20.10582229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86653646    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48212683     iterations=    11 aa      1.21800         1.93302        0.841981E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37868677     iterations=    13 aa      1.78371         1.95102         2.28223    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53832604     iterations=    12 aa      1.14336        -2.15212         1.43185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73056334     iterations=    14 aa    -0.295418E-01     1.05976        -1.10940    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53832604     iterations=    17 aa     -2.07074         1.47350        -1.54494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73768108     iterations=    18 aa     0.567864        0.975809        -1.94883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66680084     iterations=     8 aa     -1.17746         2.86015       -0.315452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66680084     iterations=    10 aa     0.991104E-01   -0.287076        -2.92544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53832604     iterations=    15 aa     -2.12768         1.28307        -1.48756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50185928     iterations=    22 aa    -0.992786        -1.28552       -0.981329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66680084     iterations=     6 aa     0.654236E-01    0.242849         2.14293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06093812     iterations=     9 aa      1.29403        0.691278        0.158868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17752515     iterations=    19 aa    -0.409169         2.27909        0.147793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46588652     iterations=     9 aa    -0.708972         1.81799        -1.34069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11366899     iterations=    11 aa    -0.637514         1.05622         1.61631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66162887     iterations=    10 aa      2.23115       -0.136071E-01    0.605170    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.86653646     iterations=    17 aa      1.26577         1.80716        0.344664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73056334     iterations=    18 aa      1.77601        -1.23867        0.377960    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36697367     iterations=     9 aa     0.596889       -0.494892        -2.86573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36697367     iterations=    15 aa     0.170699        0.518010        0.904722    
guidesymopt> BEST orientation guidesym value     -20.86653646     for aa    -0.9238695474       -0.3059932124       -0.6151936282     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1296984     RMS=    0.7857032734E-02
guidesymcheck> mean and sd:         0.4729101090        0.3716528828 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4752338760        0.3825011674 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67320 E=    -121.130071996060     steps=   53 RMS= 0.57824E-02 Markov E=    -121.129698377077     t=     4060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67321 E=    -119.735913939711     steps=  125 RMS= 0.76817E-02 Markov E=    -121.130071996060     t=     4060.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67322 E=    -119.328310142235     steps=   94 RMS= 0.64166E-02 Markov E=    -121.130071996060     t=     4060.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67323 E=    -120.392862284697     steps=   82 RMS= 0.58337E-02 Markov E=    -121.130071996060     t=     4060.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67324 E=    -119.786570722214     steps=   96 RMS= 0.78956E-02 Markov E=    -121.130071996060     t=     4060.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67325 E=    -120.638888721137     steps=  102 RMS= 0.62089E-02 Markov E=    -121.130071996060     t=     4060.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67326 E=    -120.140741776484     steps=   84 RMS= 0.70897E-02 Markov E=    -121.130071996060     t=     4060.5
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67327 E=    -120.481132558468     steps=   52 RMS= 0.79509E-02 Markov E=    -121.130071996060     t=     4060.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67328 E=    -121.129858132551     steps=   51 RMS= 0.64078E-02 Markov E=    -121.130071996060     t=     4060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67329 E=    -119.399623143062     steps=  122 RMS= 0.77820E-02 Markov E=    -121.129858132551     t=     4060.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67330 E=    -119.868250596706     steps=   55 RMS= 0.40192E-02 Markov E=    -121.129858132551     t=     4060.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67331 E=    -120.102185609577     steps=   70 RMS= 0.67540E-02 Markov E=    -121.129858132551     t=     4060.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67332 E=    -119.635445537457     steps=   99 RMS= 0.65574E-02 Markov E=    -121.129858132551     t=     4060.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67333 E=    -119.877729052790     steps=   83 RMS= 0.64938E-02 Markov E=    -121.129858132551     t=     4060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67334 E=    -120.602500337597     steps=   62 RMS= 0.56114E-02 Markov E=    -121.129858132551     t=     4060.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67335 E=    -120.346450852311     steps=   67 RMS= 0.54319E-02 Markov E=    -121.129858132551     t=     4060.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67336 E=    -120.710621248492     steps=   85 RMS= 0.75490E-02 Markov E=    -121.129858132551     t=     4060.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67337 E=    -119.261356740532     steps=   82 RMS= 0.57363E-02 Markov E=    -121.129858132551     t=     4061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67338 E=    -120.612158110348     steps=   81 RMS= 0.45644E-02 Markov E=    -121.129858132551     t=     4061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67339 E=    -121.128318802002     steps=   54 RMS= 0.74526E-02 Markov E=    -121.129858132551     t=     4061.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67340 E=    -120.747796410544     steps=   49 RMS= 0.68869E-02 Markov E=    -121.128318802002     t=     4061.1
guidesymopt> initial guidesym value for identity orientation=    -20.10750501    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67720832    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70616853     iterations=    11 aa      2.05219         2.05197         1.51512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10794801     iterations=    10 aa      1.01706        0.237474         2.46852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43955653     iterations=    13 aa     -1.22272         1.23155         1.22902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43071251     iterations=    18 aa     0.424733        0.825887         1.01790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64063964     iterations=    14 aa    -0.586890        -1.96804        0.620508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41343614     iterations=     7 aa     -1.07601        -1.76088         1.78084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58332489     iterations=    11 aa     0.829799        0.379722       -0.799641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15732250     iterations=    11 aa    -0.635321        -2.79433        0.903260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43955653     iterations=    11 aa     0.126724        -1.55060        0.164954    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50881513     iterations=    20 aa     -2.28630        -1.89062        0.187096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31493576     iterations=    10 aa      1.29740        0.759577         1.96042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36666428     iterations=    12 aa      1.92550        -1.08981        -1.84627    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81439089     iterations=     9 aa      1.06189       -0.382892         1.12424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22337323     iterations=    10 aa     0.709193        -3.27658       -0.245446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97346248     iterations=    12 aa    -0.910857        0.733470         1.62308    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70616853     iterations=     9 aa     -1.19188       -0.479638         2.35376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62039141     iterations=     9 aa      1.80487       -0.785061         1.22086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50881513     iterations=     9 aa     0.407154E-01    0.293021         2.74823    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67720832     iterations=    12 aa     -1.01893        0.637907        -2.22401    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64063964     iterations=    18 aa    -0.100939        -2.12217        0.912766    
guidesymopt> BEST orientation guidesym value     -20.81439089     for aa      1.061894732       -0.3828923670         1.124235377     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7477964     RMS=    0.6886926810E-02
guidesymcheck> mean and sd:         0.4842515651        0.4172919832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7830575645        1.7830575645       -3.4784644949
guidesymcheck> mean and sd:         0.4982054011        0.4831004547 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        2.1344012837        2.4483450053       -3.6712841529
      44        2.5786439574        3.6654351161       -3.0355196172
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67341 E=     -120.8603256220 steps=  106 RMS= 0.66593E-02                               t=     4061.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67342 E=     -119.7958596924 steps=   60 RMS= 0.73613E-02                               t=     4061.2
guidesymcheck> new minimum improves the energy from     -120.7477964     to     -120.8603256    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67343 E=    -119.355064057693     steps=   87 RMS= 0.73021E-02 Markov E=    -120.860325621975     t=     4061.3
guidesymopt> initial guidesym value for identity orientation=    -20.16817198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84068306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68488901     iterations=    13 aa     -2.02739        -2.17771        0.166008    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35800854     iterations=    10 aa     -1.64514        -1.52838        -1.85725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54210630     iterations=    22 aa    -0.374940        -1.76516       -0.771511    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01647942     iterations=     5 aa      1.37494         2.51607        0.323060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92298857     iterations=     8 aa      1.54802        -1.38658        -1.23550    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54210630     iterations=    12 aa    -0.765317        -1.70530        -1.06798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44367484     iterations=    15 aa     0.728303        0.559226        0.275461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21040579     iterations=     7 aa     0.205956       -0.513820       -0.983375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49515854     iterations=    25 aa     -1.20574         1.44825       -0.901887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15896339     iterations=    10 aa    -0.161867       -0.474546        0.316891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61826827     iterations=    13 aa     0.945593        0.933289        -2.51524    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65944634     iterations=    14 aa    -0.584508        -1.14324        -1.98494    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31004968     iterations=     6 aa      2.74767         1.27346       -0.503925    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65944634     iterations=     9 aa     -1.51321         1.44809        0.197723    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31004968     iterations=     7 aa     0.723590E-01   -0.329523       -0.640225E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84068306     iterations=    12 aa    -0.706239       -0.523955       -0.900277E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54210630     iterations=    13 aa     -1.24450        -1.54225        -1.40796    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84068306     iterations=     9 aa    -0.608033       -0.640748        0.314883    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33150787     iterations=    10 aa     -1.14976        -2.34445        0.202083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54210630     iterations=    10 aa    -0.312311        -1.76890       -0.722383    
guidesymopt> BEST orientation guidesym value     -20.84068306     for aa    -0.7062388562       -0.5239549807       -0.9002771044E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8603256     RMS=    0.7302127780E-02
guidesymcheck> mean and sd:         0.4697375469        0.3393079368 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5020876579        0.4343489593 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.7001621682        3.6984260154       -3.6928424813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67344 E=    -121.171143274307     steps=   74 RMS= 0.74808E-02 Markov E=    -120.860325621975     t=     4061.3
guidesymopt> initial guidesym value for identity orientation=    -20.17895368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69441435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62987539     iterations=     9 aa      1.12832       -0.110788         1.47575    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96475831     iterations=    15 aa    -0.828501       -0.385243       -0.338594    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96475831     iterations=    11 aa      2.00947        -1.72134        -1.25409    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47907505     iterations=    13 aa      1.33831        0.537901         1.05478    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07806329     iterations=    15 aa     0.319684E-02     2.49856        0.920982E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96475831     iterations=    12 aa     0.149218         2.40968        0.917827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32839746     iterations=    12 aa      1.62062         2.41151       -0.345121    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96475831     iterations=    31 aa    -0.895460        0.880206        -2.52997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49757382     iterations=    12 aa     0.944660       -0.455957        -1.80392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26363629     iterations=     9 aa     0.768268        0.934024         1.26670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36685846     iterations=     6 aa      1.12978        0.499826       -0.555170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47907505     iterations=    15 aa     0.387211        -1.56826        -1.75873    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69441435     iterations=     8 aa     0.885744E-01   -0.290805        -2.89373    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49757382     iterations=    10 aa     0.444343        0.831986         1.02579    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47907505     iterations=    11 aa    -0.754957        -1.95850        -2.57652    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62987539     iterations=     8 aa     -1.25162       -0.920851        -2.77457    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96475831     iterations=    13 aa      2.02619        0.954209       -0.192865    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73667734     iterations=    27 aa    -0.203007         1.04667        -1.03459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73667734     iterations=     9 aa      1.52820        -1.48135        0.477776E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73667734     iterations=    26 aa     0.986702         1.08494        -2.63459    
guidesymopt> BEST orientation guidesym value     -20.96475831     for aa      2.009468741        -1.721340106        -1.254086463     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1711433     RMS=    0.7480829453E-02
guidesymcheck> mean and sd:         0.4451734361        0.3670686593 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1815262080        2.1815262080       -3.7177596905
guidesymcheck> mean and sd:         0.4536953751        0.3334041933 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67345 E=    -120.215376851818     steps=  137 RMS= 0.75296E-02 Markov E=    -121.171143274307     t=     4061.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67346 E=    -120.179116591070     steps=  159 RMS= 0.69644E-02 Markov E=    -121.171143274307     t=     4061.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67347 E=    -120.723067943694     steps=   74 RMS= 0.77250E-02 Markov E=    -121.171143274307     t=     4061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67348 E=    -120.249892862792     steps=   73 RMS= 0.71591E-02 Markov E=    -121.171143274307     t=     4061.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67349 E=    -120.480380027575     steps=   95 RMS= 0.69392E-02 Markov E=    -121.171143274307     t=     4061.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67350 E=    -120.995665103393     steps=   64 RMS= 0.57773E-02 Markov E=    -121.171143274307     t=     4061.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67351 E=    -118.606784694528     steps=   87 RMS= 0.78268E-02 Markov E=    -121.171143274307     t=     4061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67352 E=    -120.797989174686     steps=   64 RMS= 0.73926E-02 Markov E=    -121.171143274307     t=     4061.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67353 E=    -120.843330525693     steps=  110 RMS= 0.58752E-02 Markov E=    -121.171143274307     t=     4061.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67354 E=    -119.497925427468     steps=   88 RMS= 0.72789E-02 Markov E=    -121.171143274307     t=     4061.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67355 E=    -120.541172568043     steps=  154 RMS= 0.74352E-02 Markov E=    -121.171143274307     t=     4062.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67356 E=    -121.170638101455     steps=   67 RMS= 0.60171E-02 Markov E=    -121.171143274307     t=     4062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67357 E=    -119.647396941328     steps=  129 RMS= 0.77896E-02 Markov E=    -121.170638101455     t=     4062.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67358 E=    -119.347320910538     steps=  100 RMS= 0.75364E-02 Markov E=    -121.170638101455     t=     4062.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67359 E=    -121.312440904526     steps=   73 RMS= 0.53491E-02 Markov E=    -121.170638101455     t=     4062.2
guidesymopt> initial guidesym value for identity orientation=    -20.11480333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97296757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20123685     iterations=     8 aa      1.53465       -0.572759       -0.871354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21727476     iterations=    11 aa     0.435748        -1.47518        -2.49663    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93080675     iterations=    10 aa     0.646276         1.72080         1.05326    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97296757     iterations=    11 aa    -0.959424       -0.341801E-01    -1.04744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32518592     iterations=    10 aa     0.740902         1.54312       -0.371570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61293969     iterations=    13 aa     -1.54622        0.412061         1.62501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47376843     iterations=    10 aa     -2.19377        0.920602        -1.42611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35492874     iterations=    12 aa     0.440833        -1.21006         1.47676    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51170589     iterations=    11 aa      1.17852       -0.353281        0.551922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67400694     iterations=    13 aa     0.196293        0.107668E-01   -0.954482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17280046     iterations=    14 aa    -0.588814        0.358002        -2.58969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67400694     iterations=    15 aa     0.514397        -3.01868        0.271414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61653426     iterations=    17 aa     -2.33835       -0.374439         1.20591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61653426     iterations=     7 aa     -2.17714        0.408461        0.854700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61293969     iterations=     9 aa     0.712718         1.34040        -1.31663    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.97296757     iterations=    11 aa    -0.982485        0.102909        -1.30437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65062693     iterations=    14 aa      2.21786         1.38177         1.47051    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97296757     iterations=    15 aa     0.100942        -1.09124         1.95003    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97296757     iterations=    11 aa     0.297213        -1.12986         2.24097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09629020     iterations=    11 aa     0.120103        -1.04054        0.548364    
guidesymopt> BEST orientation guidesym value     -20.97296757     for aa    -0.9824845435        0.1029086164        -1.304370108     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3124409     RMS=    0.5349065909E-02
guidesymcheck> mean and sd:         0.4517444494        0.3412493132 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4542759819        0.3609135774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7413654906        2.4950772738       -3.7041260489
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67360 E=    -120.006319067384     steps=   78 RMS= 0.76118E-02 Markov E=    -121.312440904526     t=     4062.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67361 E=    -119.587013279730     steps=   79 RMS= 0.66622E-02 Markov E=    -121.312440904526     t=     4062.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67362 E=    -119.736769621950     steps=   95 RMS= 0.69946E-02 Markov E=    -121.312440904526     t=     4062.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67363 E=    -120.395789522421     steps=   91 RMS= 0.76849E-02 Markov E=    -121.312440904526     t=     4062.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67364 E=    -120.291819671789     steps=  120 RMS= 0.50396E-02 Markov E=    -121.312440904526     t=     4062.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67365 E=    -121.081077539104     steps=   83 RMS= 0.70950E-02 Markov E=    -121.312440904526     t=     4062.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67366 E=    -120.017791328326     steps=   72 RMS= 0.71257E-02 Markov E=    -121.312440904526     t=     4062.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67367 E=    -119.785616935730     steps=  104 RMS= 0.78029E-02 Markov E=    -121.312440904526     t=     4062.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67368 E=    -119.585955085379     steps=  138 RMS= 0.69488E-02 Markov E=    -121.312440904526     t=     4062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67369 E=    -121.312153088248     steps=   56 RMS= 0.72260E-02 Markov E=    -121.312440904526     t=     4062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67370 E=    -121.311847850618     steps=   59 RMS= 0.63964E-02 Markov E=    -121.312153088248     t=     4062.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67371 E=    -120.109855000764     steps=   77 RMS= 0.69114E-02 Markov E=    -121.311847850618     t=     4062.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67372 E=    -120.279015368187     steps=   70 RMS= 0.79346E-02 Markov E=    -121.311847850618     t=     4062.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67373 E=    -119.766309352819     steps=   88 RMS= 0.77123E-02 Markov E=    -121.311847850618     t=     4063.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67374 E=    -119.287113820358     steps=  125 RMS= 0.59232E-02 Markov E=    -121.311847850618     t=     4063.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67375 E=    -120.543870781566     steps=  102 RMS= 0.75185E-02 Markov E=    -121.311847850618     t=     4063.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67376 E=    -120.526736050894     steps=  107 RMS= 0.75166E-02 Markov E=    -121.311847850618     t=     4063.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67377 E=    -120.798747088418     steps=  135 RMS= 0.65924E-02 Markov E=    -121.311847850618     t=     4063.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67378 E=    -119.717380869278     steps=   84 RMS= 0.63064E-02 Markov E=    -121.311847850618     t=     4063.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67379 E=    -119.287055542932     steps=  158 RMS= 0.70142E-02 Markov E=    -121.311847850618     t=     4063.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67380 E=    -118.546278450812     steps=   84 RMS= 0.59732E-02 Markov E=    -121.311847850618     t=     4063.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67381 E=    -120.343143414487     steps=   67 RMS= 0.64809E-02 Markov E=    -121.311847850618     t=     4063.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67382 E=    -119.362570664307     steps=  124 RMS= 0.51974E-02 Markov E=    -121.311847850618     t=     4063.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67383 E=    -121.005870456553     steps=   86 RMS= 0.57402E-02 Markov E=    -121.311847850618     t=     4063.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67384 E=    -120.317877559797     steps=   85 RMS= 0.74062E-02 Markov E=    -121.311847850618     t=     4063.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67385 E=    -120.267527557314     steps=   65 RMS= 0.78517E-02 Markov E=    -121.311847850618     t=     4063.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67386 E=    -120.506461747182     steps=   81 RMS= 0.60513E-02 Markov E=    -121.311847850618     t=     4063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67387 E=    -121.312301284158     steps=   61 RMS= 0.56932E-02 Markov E=    -121.311847850618     t=     4063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67388 E=    -121.311637145123     steps=   82 RMS= 0.71153E-02 Markov E=    -121.312301284158     t=     4063.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67389 E=    -119.898276143142     steps=  128 RMS= 0.76828E-02 Markov E=    -121.311637145123     t=     4063.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67390 E=    -121.024612211292     steps=  115 RMS= 0.54931E-02 Markov E=    -121.311637145123     t=     4064.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67391 E=    -120.930038965065     steps=   78 RMS= 0.76476E-02 Markov E=    -121.311637145123     t=     4064.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67392 E=    -120.392486537479     steps=   66 RMS= 0.70215E-02 Markov E=    -121.311637145123     t=     4064.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67393 E=    -120.540702385960     steps=  106 RMS= 0.55861E-02 Markov E=    -121.311637145123     t=     4064.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67394 E=    -121.310096438433     steps=   88 RMS= 0.79302E-02 Markov E=    -121.311637145123     t=     4064.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67395 E=    -121.317157609921     steps=   85 RMS= 0.73899E-02 Markov E=    -121.310096438433     t=     4064.2
guidesymopt> initial guidesym value for identity orientation=    -20.08638746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85444694    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17488957     iterations=    11 aa      1.79207       -0.468134        -1.07707    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94256825     iterations=    26 aa     -2.95370         1.43745         1.36167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22963814     iterations=    14 aa     -1.29538       -0.192585        -2.20999    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94256825     iterations=    11 aa     0.127274         2.43942        0.906809    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02194487     iterations=     8 aa     -1.03187       -0.444782         1.75222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17488957     iterations=    19 aa      1.79702       -0.324262       -0.970061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55194587     iterations=     7 aa    -0.475922        -1.57966       -0.590060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60647448     iterations=    22 aa     0.214519         1.15032         1.02496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36734567     iterations=    12 aa      1.07112       -0.238936        -1.26919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55603801     iterations=     8 aa     0.907659        0.359939       -0.895778    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55603801     iterations=     8 aa     0.626828        0.701733       -0.391429E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94256825     iterations=    20 aa    -0.412516       -0.819583        0.910829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93370715     iterations=    16 aa    -0.603785        0.803019       -0.211496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94256825     iterations=    17 aa     0.933768        -1.07632         2.99870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43408175     iterations=    14 aa    -0.793842        -1.26986       -0.585074    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94256825     iterations=    18 aa      1.94142         1.15606       -0.841018E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60376295     iterations=    16 aa     -2.17489       -0.872208       -0.323168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60647448     iterations=     8 aa      1.13887        0.270519        -1.02841    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60647448     iterations=    15 aa      1.24571        -2.10725         1.46337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55603801     iterations=     6 aa    -0.689733        -2.12672        0.436763    
guidesymopt> BEST orientation guidesym value     -21.02194487     for aa     -1.031865792       -0.4447819313         1.752218374     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3171576     RMS=    0.7389942672E-02
guidesymcheck> mean and sd:         0.4889552878        0.4763705523 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.9398144158        1.9398144158       -3.7670904804
       9        2.0687828964        2.0687828964       -3.6733625397
guidesymcheck> suggest replacing atom        9 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67396 E=     -120.0551516663 steps=   80 RMS= 0.57587E-02                               t=     4064.3
guidesymcheck> suggest replacing atom       13 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67397 E=     -118.9097387118 steps=   67 RMS= 0.51717E-02                               t=     4064.3
guidesymcheck> mean and sd:         0.4718885776        0.4183746728 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8038131993        2.2716060530       -3.4912249800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67398 E=    -118.468088465608     steps=  127 RMS= 0.78790E-02 Markov E=    -121.317157609921     t=     4064.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67399 E=    -121.175958569813     steps=   63 RMS= 0.43474E-02 Markov E=    -121.317157609921     t=     4064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67400 E=    -120.658648456428     steps=   69 RMS= 0.66470E-02 Markov E=    -121.317157609921     t=     4064.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67401 E=    -120.306865101323     steps=   94 RMS= 0.69843E-02 Markov E=    -121.317157609921     t=     4064.5
guidesymopt> initial guidesym value for identity orientation=    -20.05757803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78249247    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00704469     iterations=     8 aa    -0.513112        -1.15335        -1.82188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77916592     iterations=     8 aa     0.304751        0.936627        0.838758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97016906     iterations=    21 aa    -0.168081        -2.31039       -0.946714    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00704469     iterations=    19 aa     -2.29943       -0.240713E-01     1.12703    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57638121     iterations=    12 aa     -2.02916         2.27304       -0.848703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97016906     iterations=    13 aa     -1.10714       -0.882843         2.59328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78249247     iterations=    16 aa     -1.11033        0.484448        -2.00290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23372542     iterations=     5 aa     0.782980         1.74123       -0.266592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78249247     iterations=    33 aa     0.117921        -1.14920         1.76147    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23645860     iterations=    12 aa     0.670103E-01   -0.262845         3.14506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09809006     iterations=     5 aa      1.90194         1.61613       -0.833991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23645860     iterations=     7 aa      2.95441       -0.389052       -0.936432E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56904028     iterations=    12 aa    -0.889432        -1.00449        0.368024E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29018305     iterations=    10 aa    -0.230796         2.33595         2.26466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37707260     iterations=    13 aa    -0.890361        0.870101        0.414049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77916592     iterations=    13 aa     -1.25212        -1.80179        0.183420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23645860     iterations=     6 aa    -0.114071        0.201760        -2.58820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26551224     iterations=     9 aa    -0.613016        -1.79720       -0.566845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38571501     iterations=     5 aa    -0.536293         2.31246       -0.190626    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00704469     iterations=    13 aa     0.152924         2.17396       -0.808917    
guidesymopt> BEST orientation guidesym value     -21.00704469     for aa    -0.5131119887        -1.153351236        -1.821883192     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3068651     RMS=    0.6984281459E-02
guidesymcheck> mean and sd:         0.5124191144        0.5032572144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.8076846693        2.8076846693       -3.5553950225
guidesymcheck> mean and sd:         0.4586486273        0.3931727400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.7870842712        2.0698926731       -3.8644767389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67402 E=    -119.646827300767     steps=  123 RMS= 0.59740E-02 Markov E=    -120.306865101323     t=     4064.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67403 E=    -120.380469280289     steps=  116 RMS= 0.68941E-02 Markov E=    -120.306865101323     t=     4064.7
guidesymopt> initial guidesym value for identity orientation=    -20.35142369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16248419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58507881     iterations=    16 aa     0.386512E-01   -0.727377         1.19189    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03995830     iterations=     7 aa     -1.64620        -1.52267       -0.314268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58507881     iterations=    15 aa      1.83622         1.65531       -0.233503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13511430     iterations=    11 aa    -0.650963        0.772109       -0.215303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61075626     iterations=    21 aa     0.647981        -1.55517         1.62995    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.16248419     iterations=    16 aa      2.09146         1.75090        -1.51274    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16248419     iterations=     9 aa    -0.964523        -1.03156        -2.51890    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03995830     iterations=    18 aa      1.18273       -0.416439        -2.48868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46217101     iterations=    19 aa     0.676649        0.610604         1.91770    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16248419     iterations=     6 aa    -0.830011        -1.06795        -2.37033    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61559321     iterations=    10 aa      2.77389       -0.987039       -0.260089E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89601791     iterations=    20 aa      2.23310       -0.751274        -1.18122    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92322801     iterations=    12 aa     -1.61003        -2.46297         1.30830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89601791     iterations=    21 aa     0.886779        -1.20967         2.58088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89601791     iterations=    13 aa     -1.16902        0.646392        -2.17382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76097419     iterations=     7 aa     -2.53380        0.144652         1.30977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20722454     iterations=     7 aa     0.546133         1.40384         2.33587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89601791     iterations=    14 aa    -0.735479         2.30285         1.28103    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.15665700     iterations=     7 aa      2.16508       -0.419135        0.367848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48345731     iterations=     7 aa    -0.587809       -0.742822         1.33367    
guidesymopt> BEST orientation guidesym value     -21.16248419     for aa      2.091458211         1.750900358        -1.512743781     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3804693     RMS=    0.6894058796E-02
guidesymcheck> mean and sd:         0.4303832707        0.3177037636 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4621155011        1.4621155011       -3.3625910099
guidesymcheck> mean and sd:         0.4553579260        0.3795632679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.0443561830        2.2540015282       -3.8327203148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67404 E=    -120.383334903301     steps=   54 RMS= 0.65385E-02 Markov E=    -120.380469280289     t=     4064.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67405 E=    -119.164857066607     steps=  105 RMS= 0.61184E-02 Markov E=    -120.383334903301     t=     4064.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67406 E=    -119.395644594534     steps=   73 RMS= 0.72377E-02 Markov E=    -120.383334903301     t=     4064.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67407 E=    -119.163049444705     steps=  143 RMS= 0.50049E-02 Markov E=    -120.383334903301     t=     4065.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67408 E=    -119.846827050748     steps=   96 RMS= 0.76126E-02 Markov E=    -120.383334903301     t=     4065.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67409 E=    -120.381755143885     steps=   60 RMS= 0.79631E-02 Markov E=    -120.383334903301     t=     4065.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67410 E=    -119.281866550413     steps=  124 RMS= 0.67690E-02 Markov E=    -120.381755143885     t=     4065.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67411 E=    -120.384100094229     steps=   68 RMS= 0.43934E-02 Markov E=    -120.381755143885     t=     4065.2
guidesymopt> initial guidesym value for identity orientation=    -20.36340483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18551404    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60910534     iterations=     7 aa     -1.53186         1.02324         1.40974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65143185     iterations=     7 aa      1.57305       -0.244947E-01   -0.256766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74726414     iterations=    14 aa     0.940174         1.80478        0.122442    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.11795382     iterations=     8 aa      2.29811        0.681680         1.12567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02881162     iterations=     7 aa     0.359902        -2.31132        0.735731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74726414     iterations=     9 aa     -1.19918       -0.239887        -1.41104    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.18551404     iterations=    13 aa     -2.25005        0.305284        0.863386    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18551404     iterations=    18 aa     -1.75752         1.24404        0.329200    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18551404     iterations=    12 aa     -2.37327       -0.432050         1.16952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27801421     iterations=     7 aa     -2.32782         1.81561        0.625498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92017035     iterations=    13 aa    -0.477519       -0.968338        0.708657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74146037     iterations=     9 aa     0.963976E-01    0.284198       -0.514234    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92017035     iterations=    17 aa    -0.127282         2.27875         1.04566    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47504409     iterations=    10 aa     0.760241         2.10885         1.78921    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.17664865     iterations=    11 aa      1.98345       -0.926362        0.835207E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92017035     iterations=    15 aa     0.502326         2.11714        0.733127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02881162     iterations=    18 aa     0.680650        -2.28773        0.864579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62404703     iterations=    12 aa      1.02792        -2.83883       -0.245727    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18551404     iterations=     9 aa     0.962640         2.21530        -1.17468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17664865     iterations=    13 aa     0.978230E-01     1.17435        -2.07550    
guidesymopt> BEST orientation guidesym value     -21.18551404     for aa     -2.373265932       -0.4320502634         1.169516899     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3841001     RMS=    0.4393385401E-02
guidesymcheck> mean and sd:         0.4281341340        0.3179432832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4464530169        1.4464530169       -3.3442923942
guidesymcheck> mean and sd:         0.4524034667        0.3826301359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.0754435608        2.2276465727       -3.8049645850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67412 E=    -119.965546636766     steps=   71 RMS= 0.62929E-02 Markov E=    -120.384100094229     t=     4065.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67413 E=    -120.383390959180     steps=   76 RMS= 0.65912E-02 Markov E=    -120.384100094229     t=     4065.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67414 E=    -119.724186357440     steps=  148 RMS= 0.77315E-02 Markov E=    -120.383390959180     t=     4065.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67415 E=    -119.746654209659     steps=   84 RMS= 0.59902E-02 Markov E=    -120.383390959180     t=     4065.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67416 E=    -120.513135177813     steps=  106 RMS= 0.65965E-02 Markov E=    -120.383390959180     t=     4065.5
guidesymopt> initial guidesym value for identity orientation=    -20.35528482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02897043    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35426818     iterations=    10 aa    -0.932323       -0.653675         2.13256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74123705     iterations=     5 aa    -0.370358         2.53894        -1.24035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94781490     iterations=    17 aa      2.33556        0.842130         1.21451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54031988     iterations=     8 aa      1.19901       -0.918749       -0.826049    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35426818     iterations=    13 aa      1.73014        -1.41194       -0.142791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03588623     iterations=     9 aa    -0.507777        -1.30123        -2.26415    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42286645     iterations=    16 aa     0.281311E-01    0.946594         1.19689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02782707     iterations=    16 aa    -0.330637E-01    -1.02951        -1.41529    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54031988     iterations=    10 aa      1.38111        0.657168        0.952956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34583503     iterations=    10 aa     0.210251E-01    -1.42839        0.487614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50427632     iterations=     8 aa    -0.948365        -2.62115       -0.505136E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54031988     iterations=    11 aa    -0.976800         1.58938        -1.27636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50427632     iterations=    11 aa     0.183843        0.310085       -0.571919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.35426818     iterations=    12 aa    -0.310743        0.935165        -1.28811    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42286645     iterations=    15 aa      1.02799       -0.678887E-01    -1.78207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.35426818     iterations=     9 aa      2.18794         1.17124         1.05329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91283284     iterations=    11 aa     -1.46120         2.26343         1.20003    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03588623     iterations=     6 aa     0.693600       -0.825358       -0.395424    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.42286645     iterations=    10 aa     -2.25729       -0.627468       -0.652086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63018778     iterations=    14 aa     -1.19835        0.340202E-01   -0.786942E-01
guidesymopt> BEST orientation guidesym value     -21.42286645     for aa     0.2813108861E-01    0.9465935678         1.196887057     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5131352     RMS=    0.6596535082E-02
guidesymcheck> mean and sd:         0.4466109111        0.4085928621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.6734949013        2.6734949013       -3.6089128568
guidesymcheck> mean and sd:         0.4355904502        0.3639041745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2036545951        2.3701494731       -3.7337386402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67417 E=    -119.540523642037     steps=   92 RMS= 0.68896E-02 Markov E=    -120.513135177813     t=     4065.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67418 E=    -118.650323150500     steps=  134 RMS= 0.74362E-02 Markov E=    -120.513135177813     t=     4065.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67419 E=    -119.973437544667     steps=  115 RMS= 0.72791E-02 Markov E=    -120.513135177813     t=     4065.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67420 E=    -119.253172681805     steps=  104 RMS= 0.59840E-02 Markov E=    -120.513135177813     t=     4065.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67421 E=    -120.020125397455     steps=  113 RMS= 0.73946E-02 Markov E=    -120.513135177813     t=     4065.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67422 E=    -119.395750883885     steps=   92 RMS= 0.76948E-02 Markov E=    -120.513135177813     t=     4065.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67423 E=    -119.429501266379     steps=  173 RMS= 0.78931E-02 Markov E=    -120.513135177813     t=     4066.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67424 E=    -119.933595580398     steps=   60 RMS= 0.67134E-02 Markov E=    -120.513135177813     t=     4066.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67425 E=    -119.687329984014     steps=  112 RMS= 0.67789E-02 Markov E=    -120.513135177813     t=     4066.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67426 E=    -120.134097709906     steps=  106 RMS= 0.72021E-02 Markov E=    -120.513135177813     t=     4066.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67427 E=    -119.904404049192     steps=   63 RMS= 0.70526E-02 Markov E=    -120.513135177813     t=     4066.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67428 E=    -120.619298703437     steps=   63 RMS= 0.69639E-02 Markov E=    -120.513135177813     t=     4066.2
guidesymopt> initial guidesym value for identity orientation=    -20.26022193    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03718341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89691892     iterations=    22 aa      1.42771         1.59338       -0.105635    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09191837     iterations=    17 aa     -1.74060        -1.41474       -0.383055    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45562655     iterations=     8 aa      2.01660       -0.926489        0.912027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49317297     iterations=     7 aa    -0.623534        -2.84303       -0.758455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73800691     iterations=     9 aa     -1.32676         2.36416        -1.88059    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09191837     iterations=    13 aa     -2.43140       -0.138051        -1.00609    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09191837     iterations=    10 aa      2.50090        -1.35643         1.41880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94201300     iterations=    20 aa    -0.872605       -0.240040       -0.841812    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94201300     iterations=    13 aa      1.73092         1.46149       -0.192653E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64415201     iterations=    14 aa    -0.104566        -1.38238        -2.63835    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09191837     iterations=    13 aa      1.16512       -0.245412        -2.25564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49317297     iterations=     7 aa     -1.10302        -2.77422       -0.801154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42694161     iterations=     5 aa      1.88533        0.805855E-01   -0.190907E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48153814     iterations=    20 aa     -1.72655         1.09929        -1.19418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06970435     iterations=     8 aa    -0.617882        0.932743        -1.02049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06970435     iterations=    10 aa      1.85192         1.47026         1.23451    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.94201300     iterations=    17 aa      1.03875         2.04941        0.401602    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.88617743     iterations=    14 aa      1.81036         1.10902       -0.225583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71075872     iterations=     9 aa     -2.26240        -1.66606        -1.10928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94201300     iterations=    13 aa      2.27271        0.481503       -0.531882    
guidesymopt> BEST orientation guidesym value     -21.09191837     for aa     -2.431396956       -0.1380505855        -1.006085561     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6192987     RMS=    0.6963876860E-02
guidesymcheck> mean and sd:         0.4547648481        0.3943029653 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.8722530978        2.8722530978       -3.5687866990
guidesymcheck> mean and sd:         0.4534946125        0.3833548920 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.6720630611        3.2129566591       -3.6187225338
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67429 E=    -120.599739141854     steps=  161 RMS= 0.76962E-02 Markov E=    -120.619298703437     t=     4066.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67430 E=    -120.522991767874     steps=   89 RMS= 0.57085E-02 Markov E=    -120.619298703437     t=     4066.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67431 E=    -118.992969594145     steps=   86 RMS= 0.72368E-02 Markov E=    -120.619298703437     t=     4066.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67432 E=    -119.079953593350     steps=  169 RMS= 0.77382E-02 Markov E=    -120.619298703437     t=     4066.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67433 E=    -120.855001917639     steps=   74 RMS= 0.79804E-02 Markov E=    -120.619298703437     t=     4066.6
guidesymopt> initial guidesym value for identity orientation=    -20.33013969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09183609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42406437     iterations=     8 aa     -1.66948       -0.175493       -0.212149E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31935701     iterations=    10 aa     0.966055        -1.53556        -1.10742    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98796690     iterations=     7 aa     0.894218E-01     1.14580        -1.95155    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42406437     iterations=     7 aa      1.03091         1.20023         1.19161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98796690     iterations=     8 aa     -1.02996       -0.349745         1.65168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98796690     iterations=    17 aa      2.19242       -0.374934        0.455250    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90406844     iterations=     9 aa    -0.401627         2.44946        0.945547    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09183609     iterations=    12 aa     0.519746       -0.783586       -0.381543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92143032     iterations=     7 aa      2.37654       -0.207986        -1.25447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96062456     iterations=    12 aa     -1.07140       -0.221169         1.18541    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09183609     iterations=    19 aa      1.47343         2.21605        -1.31710    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92143032     iterations=    10 aa    -0.648589       -0.839511       -0.211496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96062456     iterations=    21 aa     0.154475        -2.37982        -1.16517    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27976521     iterations=    11 aa      1.23753        -2.12691         1.08709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52164620     iterations=    21 aa    -0.920950         2.92118        0.308948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72685912     iterations=     8 aa    -0.856323        0.233230         1.56121    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09183609     iterations=    17 aa    -0.122048        -1.05849        -1.66380    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50291738     iterations=    13 aa      1.94076        0.908109        -1.74297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44584807     iterations=    12 aa     0.480795         1.35115         1.48602    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42406437     iterations=     9 aa      1.34320        0.631808        0.521556    
guidesymopt> BEST orientation guidesym value     -21.27976521     for aa      1.237531881        -2.126905530         1.087089350     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8550019     RMS=    0.7980442744E-02
guidesymcheck> mean and sd:         0.4435138535        0.4353652778 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        3.1358802692        3.1358802692       -3.7453975825
guidesymcheck> mean and sd:         0.4420471658        0.4496845854 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.2963670326        3.6307452064       -3.5738943626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67434 E=    -121.011531484606     steps=   73 RMS= 0.77724E-02 Markov E=    -120.855001917639     t=     4066.7
guidesymopt> initial guidesym value for identity orientation=    -20.24018337    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06309851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39840911     iterations=    10 aa     0.756102         2.37768       -0.244554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77894287     iterations=    12 aa    -0.945367       -0.111868        -1.22481    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.43096983     iterations=    15 aa     0.147339        0.945408        0.735208    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40253160     iterations=     8 aa     0.969398        -1.64703        0.201464    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49814769     iterations=    17 aa     -1.74606       -0.104473        0.289775    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56714628     iterations=    15 aa      1.80967         1.03005        -1.65277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49814769     iterations=    18 aa     0.675060        -1.47587        -1.62334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07140133     iterations=    14 aa     0.577531         1.45036        -2.63264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44251564     iterations=    12 aa      1.52907       -0.605078        0.381830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79415715     iterations=    13 aa     -1.04100        -2.00665        0.483760    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84301072     iterations=     9 aa     -1.34738        0.280641        -2.20534    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.43096983     iterations=    11 aa      1.13188       -0.927597E-01    -2.00956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07140133     iterations=    17 aa      1.16410        -1.80547       -0.688951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58259111     iterations=     8 aa     -2.10671        0.804806       -0.231642    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58259111     iterations=    16 aa     0.486166         1.07994         2.37086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06309851     iterations=    25 aa     -2.25129        0.165181E-01    0.738411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06309851     iterations=    14 aa     0.707865       -0.693319       -0.208395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60034080     iterations=    16 aa    -0.575894        -1.22286       -0.443276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74394135     iterations=    10 aa     -2.23242        -1.81644        0.917993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36551742     iterations=     8 aa     -1.16873         1.31638        -1.56472    
guidesymopt> BEST orientation guidesym value     -21.43096983     for aa     0.1473389300        0.9454082073        0.7352078098     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0115315     RMS=    0.7772408979E-02
guidesymcheck> mean and sd:         0.4293436122        0.4673155425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.3518275182        3.3518275182       -3.6439936748
guidesymcheck> mean and sd:         0.4268166041        0.4315984197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.8772278839        3.1454312074       -3.8271865231
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67435 E=    -120.237986969848     steps=   99 RMS= 0.62216E-02 Markov E=    -121.011531484606     t=     4066.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67436 E=    -120.764062306157     steps=   71 RMS= 0.69638E-02 Markov E=    -121.011531484606     t=     4066.8
guidesymopt> initial guidesym value for identity orientation=    -20.19122605    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96736133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52822239     iterations=    12 aa      1.85206        0.228255        0.556372    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36397665     iterations=    10 aa     -1.24794         1.58640        -1.39205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56154535     iterations=    12 aa     -1.90558       -0.240914       -0.243132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56154535     iterations=     8 aa     -1.34837         1.87533        -1.54749    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21394993     iterations=    22 aa     -2.43944         1.32438        -1.41336    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82521311     iterations=    20 aa    -0.880218       -0.637294         2.18612    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40665845     iterations=     9 aa    -0.175671         1.26233       -0.366255    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21394993     iterations=    13 aa     -2.50268        0.324788        -1.18519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91507693     iterations=    11 aa    -0.851988        0.545642       -0.148771    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21394993     iterations=    17 aa    -0.634646        -2.11879        0.263206    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80845987     iterations=    13 aa      2.38033       -0.344097        -1.35403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21394993     iterations=    14 aa     0.331503        0.886548        0.312500    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21394993     iterations=     7 aa     -1.62923        -1.50684       -0.331472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40685538     iterations=    20 aa     0.426819        -1.48469         1.03984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40665845     iterations=     8 aa      1.82285       -0.867542         1.03735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39402006     iterations=    10 aa      1.81733        -1.49407        -2.12825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91731751     iterations=    10 aa    -0.180516        -2.44559        -1.40141    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21394993     iterations=    12 aa     0.603553        0.728831       -0.304819    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80623252     iterations=    11 aa      1.24552        0.275785E-01     1.61519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46475026     iterations=     9 aa     -2.48469        -2.08597        0.122429    
guidesymopt> BEST orientation guidesym value     -21.21394993     for aa     0.3315028658        0.8865478896        0.3124995913     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7640623     RMS=    0.6963830769E-02
guidesymcheck> mean and sd:         0.4495308367        0.4712143587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.3508110673        3.3508110673       -3.5437094600
guidesymcheck> mean and sd:         0.4678874583        0.4827422379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        3.2091954055        3.6157080819       -3.8017345749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67437 E=    -120.115766892174     steps=   92 RMS= 0.72539E-02 Markov E=    -120.764062306157     t=     4066.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67438 E=    -120.805734496397     steps=  129 RMS= 0.72009E-02 Markov E=    -120.764062306157     t=     4067.0
guidesymopt> initial guidesym value for identity orientation=    -20.21537751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96655081    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63385227     iterations=    10 aa     0.322639       -0.551011       -0.567291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52650395     iterations=    12 aa     0.877429        0.493319E-01    0.287078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96655081     iterations=    17 aa     -1.60486         1.43285       -0.726209E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27922938     iterations=    16 aa    -0.293514         3.68723        -1.12791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55619941     iterations=     7 aa     -1.57761         2.69092        0.387207    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44112200     iterations=     7 aa     0.751440         1.42683        -1.01448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89889718     iterations=    17 aa     0.231244         1.35342        -2.27216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96655081     iterations=     9 aa     -2.22128        0.183713        0.664058    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33965305     iterations=     8 aa     -1.68946       -0.116213        -1.60870    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96655081     iterations=    12 aa     -2.05476        0.714816        0.382768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61218827     iterations=     7 aa      2.10497         1.37204        -1.31278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44112200     iterations=     7 aa    -0.287967         1.49510        0.516787E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49114531     iterations=    20 aa      1.33928       -0.548698       -0.628545    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27922938     iterations=    11 aa     -1.09611        -1.92408        0.642300E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80341312     iterations=    15 aa     -1.88886        -2.10064         1.72751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13735561     iterations=     9 aa     0.421883        0.444651E-01    0.708197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56730934     iterations=    13 aa     0.749127        -2.25925       -0.222350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55619941     iterations=     8 aa     -2.97476         1.35361        0.330178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32468843     iterations=    11 aa      2.22874        -1.37414        0.275874    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27922938     iterations=     9 aa     -2.24628       -0.628122       -0.771644    
guidesymopt> BEST orientation guidesym value     -21.27922938     for aa     -2.246284136       -0.6281224156       -0.7716436912     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8057345     RMS=    0.7200886949E-02
guidesymcheck> mean and sd:         0.4320100672        0.4321239124 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.9761772639        2.9761772639       -3.8358230774
guidesymcheck> mean and sd:         0.4436046484        0.4712410877 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.3937730670        3.5890581680       -3.6073522689
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67439 E=    -119.858322663185     steps=  101 RMS= 0.62745E-02 Markov E=    -120.805734496397     t=     4067.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67440 E=    -120.745545101382     steps=   57 RMS= 0.79802E-02 Markov E=    -120.805734496397     t=     4067.1
guidesymopt> initial guidesym value for identity orientation=    -20.27348182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06566415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50950155     iterations=    13 aa      1.41008         1.31824        -1.33677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51136192     iterations=    15 aa    -0.321650         2.13980        -1.72895    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06566415     iterations=    11 aa      1.10025        0.116256         1.36969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37955448     iterations=    11 aa      1.82290        0.124614        -1.23691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03361456     iterations=    11 aa     -1.08010        0.530555E-01    0.767813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84550892     iterations=    11 aa    -0.281400         2.10427       -0.662861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33825285     iterations=    16 aa     0.277243        -2.55553        -1.61078    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73955969     iterations=     7 aa     -1.33919         1.96151         1.30248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.03361456     iterations=    14 aa     -1.10357       -0.145053         1.09004    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35689433     iterations=    10 aa     0.157555E-01    -2.28687        0.620124    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35689433     iterations=     9 aa     -2.49907        0.403874        -1.16538    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35689433     iterations=    19 aa    -0.596219        -2.15130        0.324909    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35888141     iterations=     7 aa     -1.61595       -0.242211         1.19704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61928646     iterations=    12 aa      1.69556         2.37910        0.137116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48092158     iterations=    10 aa      1.00979         1.34138        -1.28228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60821471     iterations=    12 aa     0.896017       -0.605089         1.29538    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.35689433     iterations=    15 aa     -1.80065        -1.33759       -0.402810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33825285     iterations=     8 aa     -1.12415        0.166941E-01   -0.381914E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35689433     iterations=    11 aa     0.634786        0.684511       -0.338328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51303903     iterations=    21 aa    -0.572942       -0.177344         1.06404    
guidesymopt> BEST orientation guidesym value     -21.35689433     for aa     -2.499065146        0.4038742603        -1.165375921     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7455451     RMS=    0.7980222104E-02
guidesymcheck> mean and sd:         0.4327993535        0.4357860948 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.8907746690        2.8907746690       -3.8241094008
guidesymcheck> mean and sd:         0.4378215061        0.4699586152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.3431191831        3.5741467567       -3.6488044760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67441 E=    -119.766836973315     steps=   81 RMS= 0.73356E-02 Markov E=    -120.745545101382     t=     4067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67442 E=    -119.296465251646     steps=   99 RMS= 0.59916E-02 Markov E=    -120.745545101382     t=     4067.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67443 E=    -119.444036742688     steps=  157 RMS= 0.65481E-02 Markov E=    -120.745545101382     t=     4067.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67444 E=    -119.166300970382     steps=   68 RMS= 0.77683E-02 Markov E=    -120.745545101382     t=     4067.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67445 E=    -120.529508799306     steps=   82 RMS= 0.76248E-02 Markov E=    -120.745545101382     t=     4067.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67446 E=    -120.414587585211     steps=  100 RMS= 0.70707E-02 Markov E=    -120.745545101382     t=     4067.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67447 E=    -120.515235511910     steps=   68 RMS= 0.56108E-02 Markov E=    -120.745545101382     t=     4067.5
guidesymopt> initial guidesym value for identity orientation=    -20.13561312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48453993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45067070     iterations=    11 aa    -0.299653         2.20109        -2.29947    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25372044     iterations=     9 aa     0.967503         2.14363         1.31400    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25117446     iterations=    11 aa     -2.41117         1.31986        -1.36478    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25117446     iterations=    10 aa     0.993253        0.217335        -1.42520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53282620     iterations=     9 aa     0.603447        -2.32243       -0.295870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65610946     iterations=     9 aa      1.59405         1.34635       -0.368732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92863006     iterations=    14 aa      2.53036         1.71359        -1.59744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25372044     iterations=     7 aa     0.771387         2.28663         1.40368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44660688     iterations=    13 aa     0.537774         1.69205       -0.633707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45067070     iterations=    14 aa     0.485382         1.85778         1.68519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40831902     iterations=     9 aa     -1.85250        0.305618         1.86110    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25117446     iterations=    14 aa     0.730881        0.588659       -0.575363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63550170     iterations=    22 aa      2.72423        0.121197       -0.757171    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19295104     iterations=     7 aa      1.61129        0.735011       -0.998494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92863006     iterations=     8 aa     0.865308         2.37135        -1.32742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63550170     iterations=     8 aa      1.87903         1.71136       -0.277343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67617493     iterations=    14 aa     0.876077       -0.162618       -0.176825    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70916333     iterations=    11 aa     -1.18117        0.759688        -2.33983    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25117446     iterations=    13 aa    -0.871582        -2.04660        0.198152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53282620     iterations=    12 aa      2.56502       -0.153137        0.834559    
guidesymopt> BEST orientation guidesym value     -21.25117446     for aa     -2.411166125         1.319855535        -1.364775027     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5152355     RMS=    0.5610790001E-02
guidesymcheck> mean and sd:         0.4405878288        0.4074996602 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.6616750185        2.6616750185       -3.7935008782
guidesymcheck> mean and sd:         0.4437104837        0.4748770048 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.4994985201        3.7108211958       -3.6331840927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67448 E=    -120.416603974572     steps=  170 RMS= 0.71305E-02 Markov E=    -120.515235511910     t=     4067.6
guidesymopt> initial guidesym value for identity orientation=    -20.30251304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21059989    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99739496     iterations=     7 aa      2.17473        -1.64899        -1.20096    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62818490     iterations=     8 aa     0.340362       -0.370542       -0.665730E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58564018     iterations=    11 aa    -0.955053         1.69084        -1.28377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57801757     iterations=    10 aa      2.60568        0.101274        0.200999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58564018     iterations=     9 aa    -0.338018         2.12135        -1.71784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11270759     iterations=     8 aa    -0.805911        -2.02920        0.134561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59097021     iterations=    10 aa     -2.14144        -1.01248        0.605166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51419152     iterations=    15 aa     0.108239       -0.131308         2.33783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11270759     iterations=    14 aa     -1.35628        0.640369         2.87172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59097021     iterations=    10 aa    -0.988053         2.31782       -0.968736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99739496     iterations=    22 aa      2.34392        -1.16101        -1.08758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59097021     iterations=    14 aa    -0.559204         2.55564        -1.10564    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58564018     iterations=    12 aa    -0.870652         1.76561        -1.35633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59097021     iterations=     9 aa     -1.74341         1.59862       -0.593029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62818490     iterations=     8 aa     0.365526         2.74464       -0.547928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31620848     iterations=    10 aa      2.86597        0.454430E-01    0.592969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58564018     iterations=    10 aa     -1.16633         1.47152        -1.07549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.11270759     iterations=    10 aa     -1.05603        0.815490         2.52545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59097021     iterations=    15 aa     0.768682       -0.398654       -0.603824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51855382     iterations=    12 aa    -0.117318       -0.192197        0.765767    
guidesymopt> BEST orientation guidesym value     -21.21059989     for aa      1.104435867        0.5691083975         1.953031587     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4166040     RMS=    0.7130515784E-02
guidesymcheck> mean and sd:         0.4502373469        0.3803363953 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6577465132        1.6577465132       -3.7020691316
      35        2.0675330022        2.0675330022       -3.3836859516
guidesymcheck> suggest replacing atom       35 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67449 E=     -119.6909182882 steps=   72 RMS= 0.75914E-02                               t=     4067.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67450 E=     -119.3182372040 steps=   89 RMS= 0.66042E-02                               t=     4067.8
guidesymcheck> mean and sd:         0.4350065118        0.3626389102 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6141186573        3.2718651704       -3.2173295566
      45        1.9208894297        2.4006226023       -3.0647461332
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67451 E=     -120.5564047162 steps=   50 RMS= 0.63942E-02                               t=     4067.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67452 E=     -120.0078310511 steps=   74 RMS= 0.75116E-02                               t=     4067.8
guidesymcheck> new minimum improves the energy from     -120.4166040     to     -120.5564047    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67453 E=    -120.232165153830     steps=  118 RMS= 0.78681E-02 Markov E=    -120.556404716215     t=     4067.9
guidesymopt> initial guidesym value for identity orientation=    -20.40942230    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32635282    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54885050     iterations=     8 aa     0.727005        -1.15266        0.138450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76629698     iterations=    12 aa      1.72699       -0.350669         1.92688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77840412     iterations=     9 aa      2.31042        0.780184E-01    0.949164    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84262267     iterations=    10 aa     0.991517         1.82347        0.133407E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11615757     iterations=    20 aa      1.26624         2.32279         1.54823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66775435     iterations=    15 aa     -1.87059       -0.262102       -0.263964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11615757     iterations=    11 aa      2.11309        0.586843        0.823775    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32635282     iterations=    10 aa     -2.07783        0.560256        0.403947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74322194     iterations=    10 aa    -0.293665       -0.751034         2.76088    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32635282     iterations=    11 aa     0.760215       -0.678371       -0.221736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77840412     iterations=    22 aa      2.18924       -0.432446        0.710284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64125730     iterations=    19 aa     0.343857        -1.69046        -1.93176    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32635282     iterations=    15 aa    -0.230874        -1.23444        -2.05637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80793524     iterations=    10 aa     -1.72164         1.99743       -0.319703E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36832154     iterations=     9 aa     -2.05371        -2.09214       -0.691138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64125730     iterations=    15 aa      1.39657        0.183459        0.486721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89201025     iterations=     8 aa     -1.16419        0.765824        -2.35796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89201025     iterations=    11 aa     -1.16032        0.789503        -2.38331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25902549     iterations=    15 aa      1.27579       -0.528911        -2.61878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38091228     iterations=     8 aa      2.92524        0.714685        0.510561    
guidesymopt> BEST orientation guidesym value     -21.32635282     for aa      1.091762489        0.5445297378         1.920708972     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5564047     RMS=    0.7868134389E-02
guidesymcheck> mean and sd:         0.4489586359        0.3884452488 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.7418648840        1.7418648840       -3.3749768296
       9        2.0164085002        2.0164085002       -3.6794358287
guidesymcheck> suggest replacing atom        9 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67454 E=     -119.3178422448 steps=   79 RMS= 0.72300E-02                               t=     4068.0
guidesymcheck> suggest replacing atom       35 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67455 E=     -119.6787767905 steps=   64 RMS= 0.65178E-02                               t=     4068.0
guidesymcheck> mean and sd:         0.4227589910        0.3671215338 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5420956680        3.5585041682       -3.6904029732
      45        2.2423043776        2.7045599544       -3.6399064548
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67456 E=     -120.6016089447 steps=   78 RMS= 0.54675E-02                               t=     4068.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67457 E=     -120.0354894492 steps=   85 RMS= 0.79008E-02                               t=     4068.1
guidesymcheck> new minimum improves the energy from     -120.5564047     to     -120.6016089    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67458 E=    -119.341658133917     steps=   81 RMS= 0.78364E-02 Markov E=    -120.601608944722     t=     4068.2
guidesymopt> initial guidesym value for identity orientation=    -20.39227930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36387715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78399809     iterations=     9 aa     0.563832        0.804941        -2.10718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96147973     iterations=    17 aa    -0.901617       -0.116427        -1.17806    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64191670     iterations=    13 aa     -1.46370        0.438307        -1.11489    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57306084     iterations=    16 aa      1.66780        0.963022         1.63752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75494428     iterations=     8 aa      2.26288         1.07673         1.29917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19421982     iterations=    10 aa    -0.355823         1.01313         1.53674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71379549     iterations=    13 aa    -0.231915        0.621676        -1.88733    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96147973     iterations=     9 aa    -0.662905       -0.538309       -0.142908    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57306084     iterations=    14 aa    -0.334637         1.61432        -1.21768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83679069     iterations=    13 aa      2.02099        -1.69643        -1.49876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70105241     iterations=    15 aa    -0.111991       -0.179276        0.617988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78399809     iterations=     8 aa    -0.817727        0.286406         1.35649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60135114     iterations=    13 aa      1.15685         1.45952       -0.734582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61626562     iterations=    15 aa     -1.43675        -1.23096         1.20964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65291039     iterations=    10 aa     -2.00152         1.29273       -0.416977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19421982     iterations=     6 aa    -0.657703        0.964120         1.99974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96147973     iterations=     9 aa      2.42862       -0.100949       -0.792269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77473108     iterations=    10 aa     -1.25860       -0.577900E-01    -1.81967    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.36387715     iterations=    19 aa      1.77424         2.18365        -1.51915    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36387715     iterations=     5 aa    -0.733249         2.11292       -0.696190    
guidesymopt> BEST orientation guidesym value     -21.36387715     for aa    -0.7332494641         2.112915134       -0.6961898651     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6016089     RMS=    0.7836369910E-02
guidesymcheck> mean and sd:         0.4089977685        0.3717952557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.4405939138        2.4405939138       -3.7552355518
guidesymcheck> mean and sd:         0.4532177739        0.4158518651 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.8672223371        2.6525172698       -3.3685993435
       9        2.2499078931        3.3927919455       -3.6996066989
guidesymcheck> suggest replacing atom        9 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67459 E=     -119.3186714830 steps=   66 RMS= 0.52061E-02                               t=     4068.3
guidesymcheck> suggest replacing atom       35 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67460 E=     -119.6776300165 steps=   46 RMS= 0.61904E-02                               t=     4068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67461 E=    -120.335603173578     steps=   67 RMS= 0.54544E-02 Markov E=    -120.601608944722     t=     4068.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67462 E=    -119.301312691298     steps=   93 RMS= 0.72847E-02 Markov E=    -120.601608944722     t=     4068.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67463 E=    -119.491086418788     steps=  103 RMS= 0.66806E-02 Markov E=    -120.601608944722     t=     4068.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67464 E=    -119.686940961438     steps=  108 RMS= 0.73529E-02 Markov E=    -120.601608944722     t=     4068.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67465 E=    -119.463657127240     steps=  152 RMS= 0.73004E-02 Markov E=    -120.601608944722     t=     4068.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67466 E=    -119.627661485113     steps=  129 RMS= 0.58718E-02 Markov E=    -120.601608944722     t=     4068.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67467 E=    -119.713740428300     steps=   75 RMS= 0.76192E-02 Markov E=    -120.601608944722     t=     4068.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67468 E=    -120.601330411966     steps=   52 RMS= 0.70710E-02 Markov E=    -120.601608944722     t=     4068.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67469 E=    -120.315427932558     steps=   96 RMS= 0.76075E-02 Markov E=    -120.601330411966     t=     4068.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67470 E=    -119.720399719846     steps=   96 RMS= 0.62358E-02 Markov E=    -120.601330411966     t=     4068.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67471 E=    -119.399806258511     steps=  110 RMS= 0.71685E-02 Markov E=    -120.601330411966     t=     4068.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67472 E=    -119.611623432643     steps=   98 RMS= 0.57227E-02 Markov E=    -120.601330411966     t=     4069.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67473 E=    -119.509465801160     steps=   66 RMS= 0.73388E-02 Markov E=    -120.601330411966     t=     4069.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67474 E=    -119.697956944164     steps=   98 RMS= 0.77854E-02 Markov E=    -120.601330411966     t=     4069.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67475 E=    -119.241112156540     steps=   98 RMS= 0.64357E-02 Markov E=    -120.601330411966     t=     4069.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67476 E=    -119.415754413284     steps=   75 RMS= 0.69522E-02 Markov E=    -120.601330411966     t=     4069.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67477 E=    -119.233257055789     steps=   89 RMS= 0.64887E-02 Markov E=    -120.601330411966     t=     4069.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67478 E=    -119.890045480668     steps=   88 RMS= 0.56594E-02 Markov E=    -120.601330411966     t=     4069.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67479 E=    -119.530564988122     steps=   66 RMS= 0.72800E-02 Markov E=    -120.601330411966     t=     4069.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67480 E=    -120.091317981830     steps=  123 RMS= 0.76912E-02 Markov E=    -120.601330411966     t=     4069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67481 E=    -120.602073386512     steps=   60 RMS= 0.58174E-02 Markov E=    -120.601330411966     t=     4069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67482 E=    -119.596238169171     steps=   78 RMS= 0.74604E-02 Markov E=    -120.602073386512     t=     4069.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67483 E=    -120.062056042957     steps=  120 RMS= 0.76582E-02 Markov E=    -120.602073386512     t=     4069.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67484 E=    -118.987231164666     steps=  130 RMS= 0.72851E-02 Markov E=    -120.602073386512     t=     4069.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67485 E=    -119.286601033617     steps=   73 RMS= 0.73882E-02 Markov E=    -120.602073386512     t=     4069.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67486 E=    -120.464581885837     steps=   90 RMS= 0.52762E-02 Markov E=    -120.602073386512     t=     4069.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67487 E=    -120.714704335049     steps=   89 RMS= 0.73495E-02 Markov E=    -120.602073386512     t=     4069.7
guidesymopt> initial guidesym value for identity orientation=    -20.57066687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27877751    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.31790328     iterations=    11 aa     0.637258E-01    0.993568        0.838614    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66033167     iterations=    17 aa     0.989289         1.43963         1.81964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69980597     iterations=    11 aa    -0.688107        -1.04952        0.530381    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.31790328     iterations=     8 aa     -1.62658        -1.48122       -0.353099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81030808     iterations=    11 aa    -0.176563         2.70205       -0.205769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.27877751     iterations=     8 aa      1.08050        0.676709         2.12473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73213632     iterations=    16 aa    -0.405236        -1.01275        0.826838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27877751     iterations=    42 aa      1.04949       -0.129459        0.921238    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50133159     iterations=    11 aa    -0.717731         2.57203        0.580398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04481562     iterations=     8 aa      2.14274        0.456991        0.796794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52777153     iterations=     7 aa     0.767400         2.15920        0.700853E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31790328     iterations=    15 aa     -2.32845       -0.386882       -0.956010    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04481562     iterations=    17 aa     0.714862E-01     3.16018         1.66875    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.31790328     iterations=    11 aa      1.20771       -0.197990        -2.19222    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55920081     iterations=     8 aa     0.971462        -1.57618        0.408767    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31790328     iterations=    17 aa     -2.28369       -0.504433       -0.905145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55920081     iterations=     9 aa     -1.39641        0.535376         1.57758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04481562     iterations=    16 aa    -0.653072        -2.46517        -1.45734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69391636     iterations=    17 aa    -0.184338       -0.126078        0.667558E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62639313     iterations=     6 aa     0.454865        -1.63078        0.168155    
guidesymopt> BEST orientation guidesym value     -21.31790328     for aa      1.207708011       -0.1979899261        -2.192221824     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7147043     RMS=    0.7349474399E-02
guidesymcheck> mean and sd:         0.4391540481        0.4794481525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.0806943766        3.0806943766       -3.6806142014
guidesymcheck> mean and sd:         0.4459290279        0.4723194477 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.7281561675        3.2260692322       -3.7562268299
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67488 E=    -120.414697064724     steps=  127 RMS= 0.79551E-02 Markov E=    -120.714704335049     t=     4069.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67489 E=    -119.902811274137     steps=   52 RMS= 0.77214E-02 Markov E=    -120.714704335049     t=     4069.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67490 E=    -119.759252897427     steps=  105 RMS= 0.67739E-02 Markov E=    -120.714704335049     t=     4069.9
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67491 E=    -120.719099087911     steps=   81 RMS= 0.64061E-02 Markov E=    -120.714704335049     t=     4070.0
guidesymopt> initial guidesym value for identity orientation=    -20.54834787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36486277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03919304     iterations=    16 aa     0.837343        -2.09703       -0.816662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69628464     iterations=    17 aa    -0.167808       -0.166713        0.114370    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36486277     iterations=     7 aa     0.667599       -0.834787       -0.497262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66113756     iterations=     9 aa      1.76202        0.588038         1.38413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69781247     iterations=     6 aa    -0.834823        -1.52742         2.05137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70718179     iterations=     9 aa    -0.717330        0.357194E-02    -1.12898    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69628464     iterations=    15 aa    -0.270571        0.829151E-01    -2.03298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69628464     iterations=     8 aa    -0.267684        0.502648E-01    -1.81103    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69781247     iterations=     8 aa    -0.405114         1.58824        -1.80978    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47640283     iterations=     8 aa      2.41394       -0.353881        -1.92699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74969972     iterations=     8 aa     -2.07604        0.481862        -1.48979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53847564     iterations=    24 aa     0.249810        -2.89149        0.259881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81568906     iterations=    14 aa     -2.66732        -1.65738        0.691533    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.36486277     iterations=     7 aa      1.57585         2.20744        -1.58281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57827245     iterations=     8 aa    -0.634562        -1.36288        0.316635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67549112     iterations=    11 aa     0.265838        -2.09035        -1.29722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61130086     iterations=    12 aa    -0.974272         2.16777         1.54929    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78038351     iterations=    10 aa      1.26443        -2.06948         1.82569    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03919304     iterations=     8 aa     0.298889        -2.34243        -1.07081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03919304     iterations=    11 aa     -1.02445       -0.553806         1.74682    
guidesymopt> BEST orientation guidesym value     -21.36486277     for aa      1.575847965         2.207435084        -1.582813801     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7190991     RMS=    0.6406126747E-02
guidesymcheck> mean and sd:         0.4477540990        0.4042973888 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.8299981141        1.8299981141       -3.7621942381
       9        1.8837660223        1.8837660223       -3.6766829957
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67492 E=     -119.5205687954 steps=   73 RMS= 0.68545E-02                               t=     4070.0
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67493 E=     -120.0950881677 steps=   46 RMS= 0.46400E-02                               t=     4070.1
guidesymcheck> mean and sd:         0.4359962782        0.3992693096 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.2306418203        3.5721138031       -3.4387336641
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67494 E=    -119.113349228442     steps=   91 RMS= 0.69185E-02 Markov E=    -120.719099087911     t=     4070.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67495 E=    -120.003308899157     steps=   82 RMS= 0.53616E-02 Markov E=    -120.719099087911     t=     4070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67496 E=    -119.617578038759     steps=   83 RMS= 0.76527E-02 Markov E=    -120.719099087911     t=     4070.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67497 E=    -120.229882061299     steps=   92 RMS= 0.78805E-02 Markov E=    -120.719099087911     t=     4070.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67498 E=    -120.718574179147     steps=   80 RMS= 0.69448E-02 Markov E=    -120.719099087911     t=     4070.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67499 E=    -119.501190475209     steps=  103 RMS= 0.72919E-02 Markov E=    -120.718574179147     t=     4070.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67500 E=    -118.732163651455     steps=  102 RMS= 0.60677E-02 Markov E=    -120.718574179147     t=     4070.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67501 E=    -120.717145903875     steps=   55 RMS= 0.65542E-02 Markov E=    -120.718574179147     t=     4070.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67502 E=    -119.401023064014     steps=  107 RMS= 0.57966E-02 Markov E=    -120.717145903875     t=     4070.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67503 E=    -119.865143505139     steps=  130 RMS= 0.64998E-02 Markov E=    -120.717145903875     t=     4070.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67504 E=    -118.639313738144     steps=   81 RMS= 0.42991E-02 Markov E=    -120.717145903875     t=     4070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67505 E=    -120.233260710832     steps=  124 RMS= 0.65728E-02 Markov E=    -120.717145903875     t=     4070.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67506 E=    -120.447121284464     steps=   89 RMS= 0.71596E-02 Markov E=    -120.717145903875     t=     4070.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67507 E=    -118.851095624049     steps=   74 RMS= 0.60504E-02 Markov E=    -120.717145903875     t=     4070.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67508 E=    -119.379625285675     steps=  110 RMS= 0.59276E-02 Markov E=    -120.717145903875     t=     4070.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67509 E=    -120.681069888528     steps=   73 RMS= 0.58866E-02 Markov E=    -120.717145903875     t=     4070.9
guidesymopt> initial guidesym value for identity orientation=    -20.49364798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32385327    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57368658     iterations=     7 aa     0.320523        -1.38972        0.725427E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67010539     iterations=     9 aa    -0.820716         2.17109         1.46591    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89780136     iterations=     8 aa      2.08333       -0.275487        0.387665    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13293221     iterations=     9 aa      1.21300       -0.294926        -2.31506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41236818     iterations=    14 aa     0.583640         1.55819        0.456227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89780136     iterations=    20 aa      1.66934        -1.25192       -0.235482    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32385327     iterations=    12 aa     -2.21700       -0.292958        0.843409    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73806135     iterations=     9 aa     0.685686        0.539644         1.59603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43178613     iterations=    10 aa     0.440900       -0.548316         2.14989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65363131     iterations=    20 aa     -1.81409         2.17669         1.25135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43853717     iterations=    14 aa    -0.975394        -1.16377        0.801474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43178613     iterations=    12 aa     -3.18453        -1.48262        0.664652    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64676852     iterations=    10 aa    -0.714989        0.360982E-01    -1.21895    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.32385327     iterations=    10 aa      1.01032        0.945615         2.38710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50499656     iterations=     6 aa     0.497624E-02    -2.44197       -0.444989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66258502     iterations=     7 aa      2.74434         1.34643       -0.812203E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47302732     iterations=    14 aa     -1.44318         1.87919        -1.88731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50499656     iterations=     8 aa      1.17506        -2.08511        0.268458E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70322858     iterations=    10 aa    -0.635607         2.29751         1.23262    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32385327     iterations=     9 aa     -2.19304        0.139362E-01    0.692322    
guidesymopt> BEST orientation guidesym value     -21.32385327     for aa     -2.216995183       -0.2929579708        0.8434090617     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6810699     RMS=    0.5886578195E-02
guidesymcheck> mean and sd:         0.4298304517        0.3912870272 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7703520640        1.7703520640       -3.7038082718
      45        1.9921826289        1.9921826289       -3.7218150374
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67510 E=     -120.1574358047 steps=   49 RMS= 0.69684E-02                               t=     4071.0
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67511 E=     -119.3928698612 steps=   61 RMS= 0.75832E-02                               t=     4071.0
guidesymcheck> mean and sd:         0.4460229912        0.4095213469 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.7857244367        3.0326169332       -3.3658655351
       9        2.0027326799        3.7730847439       -3.4701567325
guidesymcheck> suggest replacing atom        9 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67512 E=     -119.2734283169 steps=  107 RMS= 0.61698E-02                               t=     4071.1
guidesymcheck> suggest replacing atom       35 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67513 E=     -119.6990331434 steps=   40 RMS= 0.60076E-02                               t=     4071.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67514 E=    -119.413442608695     steps=  105 RMS= 0.57119E-02 Markov E=    -120.681069888528     t=     4071.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67515 E=    -120.631398328772     steps=   80 RMS= 0.56775E-02 Markov E=    -120.681069888528     t=     4071.2
guidesymopt> initial guidesym value for identity orientation=    -20.36824851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29284969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56743795     iterations=    17 aa    -0.409343        0.636956         2.39186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47232912     iterations=    12 aa     0.172456         1.85462       -0.821211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47006203     iterations=    14 aa     -2.64496       -0.651942         1.58104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97677606     iterations=     9 aa      1.37544         1.60324       -0.254459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62761167     iterations=    12 aa     0.824253E-01   -0.159421         2.27852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60817985     iterations=    22 aa      1.03478         1.10393        -2.19778    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70263191     iterations=    16 aa    -0.495360         1.20874         2.21900    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04279850     iterations=     9 aa     0.660785        0.704134       -0.389743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84383244     iterations=    13 aa      2.22063        0.586725       -0.412038    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56743795     iterations=    15 aa     0.758409E-01    -2.64867        0.509527    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65290121     iterations=     8 aa     -2.57897         1.57833        0.913163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55260872     iterations=    13 aa     -1.60301       -0.633280        0.576079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47232912     iterations=     7 aa    -0.394504         1.75727       -0.380611    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70263191     iterations=    14 aa     0.245476         1.05381         1.13856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47232912     iterations=     8 aa      1.51720       -0.248527         1.52045    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29284969     iterations=     9 aa    -0.767901        -1.23614        -2.67385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60817985     iterations=     9 aa     0.326618         1.24245        -1.38109    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29284969     iterations=    38 aa      1.04420       -0.538591E-01     1.02167    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.29284969     iterations=    12 aa     -1.74573         1.24821       -0.109994E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70263191     iterations=    10 aa    -0.540507        -2.14273        0.704979    
guidesymopt> BEST orientation guidesym value     -21.29284969     for aa    -0.7679008308        -1.236136956        -2.673848002     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6313983     RMS=    0.5677499555E-02
guidesymcheck> mean and sd:         0.4399319562        0.4191812396 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.4995760889        2.4995760889       -3.7064875802
guidesymcheck> mean and sd:         0.4255552928        0.3875907407 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.7852418486        2.7362406279       -3.6153818673
      45        1.9254368316        2.1729268912       -3.7559997847
guidesymcheck> suggest replacing atom       45 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67516 E=     -118.8805210779 steps=   48 RMS= 0.77470E-02                               t=     4071.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67517 E=     -119.0716080835 steps=   95 RMS= 0.73774E-02                               t=     4071.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67518 E=    -119.927032582309     steps=  183 RMS= 0.76359E-02 Markov E=    -120.631398328772     t=     4071.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67519 E=    -118.467406107696     steps=   88 RMS= 0.56472E-02 Markov E=    -120.631398328772     t=     4071.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67520 E=    -118.926826255175     steps=   97 RMS= 0.59188E-02 Markov E=    -120.631398328772     t=     4071.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67521 E=    -120.512764942401     steps=   90 RMS= 0.69390E-02 Markov E=    -120.631398328772     t=     4071.6
guidesymopt> initial guidesym value for identity orientation=    -20.34446451    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73233753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60038746     iterations=    15 aa     -1.97505        -1.50617        -1.56386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.73233753     iterations=    10 aa     -2.24442       -0.458007        0.917639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.86203449     iterations=    16 aa      1.08934       -0.913994         2.44357    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.73233753     iterations=    13 aa    -0.543256        -1.25134        -2.42708    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.73233753     iterations=     9 aa     -1.11902         1.86507       -0.484268    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62225943     iterations=     7 aa      2.23100        0.401889        -1.66539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88579854     iterations=    15 aa      1.91207        -1.98978        -1.26545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26395395     iterations=     8 aa    -0.453828        -1.61430         2.05060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49310974     iterations=     8 aa    -0.171762        0.701666        -1.95372    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.73233753     iterations=    12 aa      1.02179         2.38006        -1.39469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46213062     iterations=    12 aa     0.755691        -1.82780        -1.31943    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.73233753     iterations=    11 aa     0.439114       -0.954452       -0.957927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60209071     iterations=    13 aa     -1.83067        0.633326         1.02143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10128341     iterations=     6 aa      1.06253        0.184078        -1.55221    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88579854     iterations=    17 aa    -0.869517       -0.193047       -0.787055    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10128341     iterations=    10 aa     0.717698        -2.23950        0.929686    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63748135     iterations=     9 aa     0.550621         1.34994       -0.978231    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.73233753     iterations=     8 aa     -2.24449       -0.276442        0.835978    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61565483     iterations=    11 aa    -0.547464E-01   -0.128324        0.668374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10128341     iterations=     7 aa     0.650744E-01    0.995500        0.891448    
guidesymopt> BEST orientation guidesym value     -21.73233753     for aa    -0.5432556988        -1.251335128        -2.427079735     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5127649     RMS=    0.6939047905E-02
guidesymcheck> mean and sd:         0.3393577305        0.3237727367 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6686399571        1.6686399571       -3.6663364943
guidesymcheck> mean and sd:         0.3434736390        0.3471952799 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8533515675        2.7343002227       -3.6617943688
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67522 E=    -120.093908096031     steps=   97 RMS= 0.79376E-02 Markov E=    -120.512764942401     t=     4071.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67523 E=    -120.513129836829     steps=  102 RMS= 0.42433E-02 Markov E=    -120.512764942401     t=     4071.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67524 E=    -119.762068725348     steps=  165 RMS= 0.69465E-02 Markov E=    -120.513129836829     t=     4071.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67525 E=    -119.681087041014     steps=   98 RMS= 0.59083E-02 Markov E=    -120.513129836829     t=     4071.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67526 E=    -119.544949528193     steps=  118 RMS= 0.73899E-02 Markov E=    -120.513129836829     t=     4071.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67527 E=    -120.320546653148     steps=   87 RMS= 0.56529E-02 Markov E=    -120.513129836829     t=     4072.0
guidesymopt> initial guidesym value for identity orientation=    -20.63083617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.50536586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77679352     iterations=     8 aa      1.37881        0.238945        0.465006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93737809     iterations=    18 aa    -0.697255        -1.43519         2.85910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01311259     iterations=     9 aa    -0.368752       -0.842042         1.00121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04894129     iterations=    13 aa    -0.638939        -2.10589        0.300424    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.93737809     iterations=     8 aa     0.587973        -2.19079       -0.888116    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78607215     iterations=    19 aa     -1.33714        0.229085         1.60892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86856488     iterations=     8 aa    -0.373407E-01   -0.167915         1.15968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73802662     iterations=     8 aa      1.48316       -0.605095        0.453372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73802662     iterations=     7 aa     -1.69307       -0.244691         1.26866    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04894129     iterations=    12 aa      1.25485        -2.12382         1.13707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69838291     iterations=     6 aa     -1.11635        -2.25473       -0.948501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78432894     iterations=    12 aa     -1.36714       -0.293133         2.01468    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.50536586     iterations=    11 aa    -0.260048         2.26595       -0.930200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.13361365     iterations=    16 aa      1.10345       -0.173017        -1.53372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68191625     iterations=     9 aa    -0.612014        -1.78419        0.437474    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.50536586     iterations=     9 aa      1.10510        0.125482         1.35864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62484585     iterations=     7 aa     0.111455       -0.302248E-01   -0.930041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85119642     iterations=    10 aa    -0.236622E-01    -1.12211        0.773581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77679352     iterations=    13 aa    -0.862793        -1.98445         1.71124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01311259     iterations=    13 aa      2.33318       -0.813634       -0.948320    
guidesymopt> BEST orientation guidesym value     -21.50536586     for aa      1.105095788        0.1254816589         1.358644708     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3205467     RMS=    0.5652942982E-02
guidesymcheck> mean and sd:         0.3942403062        0.3197348028 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5231677964        1.5231677964       -3.6512235366
guidesymcheck> mean and sd:         0.3893506888        0.3250936337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8127795266        2.6997260330       -3.7158011474
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67528 E=    -120.055478414919     steps=   68 RMS= 0.61233E-02 Markov E=    -120.320546653148     t=     4072.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67529 E=    -120.478257303164     steps=  152 RMS= 0.74444E-02 Markov E=    -120.320546653148     t=     4072.1
guidesymopt> initial guidesym value for identity orientation=    -20.32384326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82339142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41367654     iterations=    10 aa      1.71018        0.531753        0.538493    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69483377     iterations=     9 aa    -0.980659        0.429159        0.257231E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56905127     iterations=    13 aa    -0.889766         1.34212         1.94475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38523026     iterations=    16 aa     -1.44094       -0.572967        -1.68671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38523026     iterations=     9 aa    -0.565198        -1.21719       -0.443449    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19835454     iterations=    14 aa     0.581274       -0.876368       -0.754632    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41367654     iterations=    12 aa     -1.37541        0.137959       -0.491100E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25829810     iterations=     6 aa    -0.949241        0.310555       -0.524582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50463700     iterations=     7 aa     -1.28379        -2.33770       -0.836439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31378662     iterations=     7 aa     -1.79074       -0.387459E-01    -1.66583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82339142     iterations=     8 aa     -2.23449       -0.502733       -0.665034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69483377     iterations=    17 aa      1.98407       -0.607591        0.159003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82339142     iterations=    10 aa     0.713389        0.609846       -0.232845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82339142     iterations=    10 aa     0.342879        0.893147        0.686350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82339142     iterations=    11 aa    -0.462997E-01     1.03108         1.43947    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33132741     iterations=    12 aa      1.76179        0.633021       -0.322010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36332584     iterations=    13 aa     0.336125         1.83684         1.35163    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38523026     iterations=     8 aa      1.47586       -0.799374         2.03230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25193854     iterations=    11 aa    -0.559179        0.116432        0.807980E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82339142     iterations=    10 aa      1.07114       -0.107528        -1.71084    
guidesymopt> BEST orientation guidesym value     -21.19835454     for aa     0.5812736997       -0.8763684785       -0.7546320814     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4782573     RMS=    0.7444423024E-02
guidesymcheck> mean and sd:         0.4167014884        0.3786508740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.0823086601        2.0823086601       -3.6919490939
guidesymcheck> mean and sd:         0.4123473721        0.3698777570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        2.0700140969        2.6228926969       -3.9234854629
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67530 E=    -119.849822683572     steps=  177 RMS= 0.70533E-02 Markov E=    -120.478257303164     t=     4072.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67531 E=    -120.144299186156     steps=  116 RMS= 0.62139E-02 Markov E=    -120.478257303164     t=     4072.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67532 E=    -120.155786701310     steps=  152 RMS= 0.77230E-02 Markov E=    -120.478257303164     t=     4072.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67533 E=    -120.820711977663     steps=  154 RMS= 0.79547E-02 Markov E=    -120.478257303164     t=     4072.5
guidesymopt> initial guidesym value for identity orientation=    -20.26453994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31945631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42271191     iterations=    14 aa     -1.25657        0.339115         1.42231    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48936030     iterations=    30 aa    -0.787203       -0.665645       -0.226981    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16753601     iterations=    12 aa     0.282356        -1.08905        -1.32319    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32644104     iterations=    19 aa     0.277891         1.02814         2.32041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30377131     iterations=    15 aa      1.43664        -1.12487       -0.222514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42146236     iterations=     8 aa     0.687435        -2.64768        0.426010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48936030     iterations=    10 aa     -1.53987         2.07692         1.43466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51155740     iterations=    10 aa      1.20403       -0.903384         1.25405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48936030     iterations=    11 aa      2.30610       -0.778294        -1.25617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16753601     iterations=    16 aa     -1.01129         1.91428       -0.591025    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16753601     iterations=    11 aa     -2.08159        0.481044        0.424841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50450495     iterations=    15 aa      1.28392        0.493389E-01    -2.43324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62769982     iterations=    12 aa     0.479935         2.34780        0.663822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32268584     iterations=     9 aa     -1.44604        0.383991         1.83703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62970835     iterations=     7 aa     -2.69786         1.25268         1.16144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72548458     iterations=    10 aa     0.953450        0.233730        -1.06358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50375946     iterations=    13 aa      1.47468        -1.22954       -0.588335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62769982     iterations=     8 aa    -0.948259        0.268762        -1.82488    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57205592     iterations=     7 aa      1.13134         2.59297        0.483711E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39758738     iterations=    15 aa     0.887196        0.967453        0.704375    
guidesymopt> BEST orientation guidesym value     -21.16753601     for aa     -2.081587189        0.4810442671        0.4248405887     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8207120     RMS=    0.7954725524E-02
guidesymcheck> mean and sd:         0.4372110150        0.4246975958 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.2942537319        2.2942537319       -3.5627348056
guidesymcheck> mean and sd:         0.4115012609        0.3868701258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1653316984        3.5046838985       -3.6956378704
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67534 E=    -118.982164318308     steps=  157 RMS= 0.75356E-02 Markov E=    -120.820711977663     t=     4072.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67535 E=    -120.283874939513     steps=   99 RMS= 0.74969E-02 Markov E=    -120.820711977663     t=     4072.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67536 E=    -120.439445582768     steps=   72 RMS= 0.73822E-02 Markov E=    -120.820711977663     t=     4072.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67537 E=    -120.820700301508     steps=   79 RMS= 0.67164E-02 Markov E=    -120.820711977663     t=     4072.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67538 E=    -120.776484710160     steps=  108 RMS= 0.69183E-02 Markov E=    -120.820700301508     t=     4072.8
guidesymopt> initial guidesym value for identity orientation=    -20.20113647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37972013    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33350079     iterations=     6 aa     -1.91755        -2.04754        -1.00307    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62706617     iterations=    14 aa    -0.313695         2.48772        0.571175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50815755     iterations=    10 aa     0.646267         1.70410       -0.750515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26145905     iterations=    14 aa    -0.929402       -0.589590        -1.23993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50815755     iterations=     9 aa    -0.477543        -1.35020       -0.829029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27071462     iterations=     8 aa     0.245557         2.47880        -1.79974    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67741181     iterations=    17 aa     0.709751        0.629803       -0.147550    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33297447     iterations=    11 aa     0.152459        0.645550E-01     1.20185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37972013     iterations=     8 aa      1.39685        -1.73561       -0.151657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48433360     iterations=    10 aa     -1.31822         2.77106        0.335389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46397906     iterations=     8 aa     0.456247        0.580326        0.177499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26047642     iterations=     7 aa     -1.16186        -1.29136         2.18761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36195793     iterations=     9 aa      2.35465        0.615496         1.55995    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58899053     iterations=    15 aa    -0.909885        0.526965        -2.23999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36195793     iterations=    14 aa     -1.27308        0.288070         1.50682    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26078017     iterations=    11 aa     -2.20665        0.855987         1.78466    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24689880     iterations=     8 aa     -2.28025        -1.35989        -1.06803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46256553     iterations=    10 aa      2.62284       -0.765109         1.37473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33508791     iterations=     5 aa    -0.217753E-01    0.499884        0.925771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62706617     iterations=     9 aa     0.888689         2.25627        0.134885    
guidesymopt> BEST orientation guidesym value     -20.67741181     for aa     0.7097512407        0.6298030691       -0.1475495414     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7764847     RMS=    0.6918266286E-02
guidesymcheck> mean and sd:         0.4728726973        0.2886547075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.4405409844        1.4405409844       -3.5472132045
guidesymcheck> mean and sd:         0.4541832757        0.2482849101 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67539 E=    -120.824065133504     steps=   75 RMS= 0.71222E-02 Markov E=    -120.776484710160     t=     4072.9
guidesymopt> initial guidesym value for identity orientation=    -20.06007464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93666362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16171731     iterations=    11 aa     0.670290       -0.684066        -1.62208    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62423560     iterations=    10 aa     -1.55103         2.43329         1.18253    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28610095     iterations=    13 aa     -1.48525        0.287729        -1.87232    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93666362     iterations=    12 aa     0.991203        0.249231       -0.996440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31753687     iterations=     8 aa     -1.00531       -0.503275        -1.44117    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93666362     iterations=    12 aa     -2.16040         1.52955        -1.38564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28610095     iterations=    10 aa     -1.48763        0.304742        -1.88916    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92081570     iterations=    13 aa    -0.580535        -1.23854        -2.49206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62423560     iterations=    14 aa      2.45403       -0.418128       -0.708084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21567722     iterations=    10 aa     -1.50254        -1.37549         1.13156    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93666362     iterations=    14 aa     0.964657        0.305999       -0.885610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45440550     iterations=    13 aa     0.812295        -1.11410         2.34953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50255726     iterations=    16 aa    -0.542825        -1.40229        -1.03987    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28334424     iterations=    17 aa     -2.34991       -0.889886       -0.155399E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92081570     iterations=     7 aa     0.218541E-01    -1.14232        -1.70968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21567722     iterations=    14 aa    -0.958832         1.87445        -1.30759    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93666362     iterations=     8 aa      1.12509       -0.295696        -1.89842    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25123087     iterations=     7 aa      2.01438         1.83168        0.690194    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31753687     iterations=    13 aa     -1.31801        0.726303E-02    -2.25448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19151659     iterations=     8 aa     -1.54629        -1.64088        -1.88878    
guidesymopt> BEST orientation guidesym value     -20.93666362     for aa     -2.256611554       -0.2571765974       -0.7546344483     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8240651     RMS=    0.7122169201E-02
guidesymcheck> mean and sd:         0.4820798946        0.3824879902 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.8107700784        1.8107700784       -3.2197644883
      63        1.9273439981        1.9273439981       -3.7163439590
guidesymcheck> suggest replacing atom       63 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67540 E=     -119.3080429103 steps=   78 RMS= 0.45723E-02                               t=     4073.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67541 E=     -120.0715630179 steps=   91 RMS= 0.78295E-02                               t=     4073.1
guidesymcheck> mean and sd:         0.4824568726        0.3738922435 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8626790830        1.8638211918       -3.8007678203
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67542 E=    -120.512980964477     steps=  165 RMS= 0.73078E-02 Markov E=    -120.824065133504     t=     4073.2
guidesymopt> initial guidesym value for identity orientation=    -20.39101554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53314942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34406366     iterations=    10 aa    -0.373632        -1.61447       -0.171375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44253361     iterations=    11 aa    -0.406309        0.107864        -1.72976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49793623     iterations=    15 aa     0.612230       -0.294236        -1.52837    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.57316119     iterations=    20 aa      1.71035        -1.36156       -0.190677    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56239641     iterations=     9 aa     0.328342         1.99932        -1.23331    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61259268     iterations=    10 aa     -1.08393        0.670131       -0.425888    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.66506739     iterations=     9 aa     0.100907         1.64019       -0.459153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29963936     iterations=     8 aa     -2.03217        0.703822       -0.667008    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66506739     iterations=    14 aa      1.83562        0.952410        -1.90478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29192367     iterations=    15 aa     -1.01647        -1.52072         1.62741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34406366     iterations=    11 aa     -1.41651         1.02064         1.65702    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11764329     iterations=    10 aa     0.544653         1.21754       -0.172445    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56239641     iterations=     6 aa     -2.03163       -0.846963         1.59463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35848338     iterations=    12 aa    -0.799418         2.17722         1.63320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61259268     iterations=    14 aa    -0.984565E-01    -2.31148        -1.63328    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70686378     iterations=    10 aa    -0.822779        0.855328        -2.63006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29963936     iterations=     9 aa     -2.06804        0.500428       -0.555058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61259268     iterations=     9 aa    -0.477809         1.35471        -1.56854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44353270     iterations=    10 aa     0.975827        -2.53581        0.638249    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70686378     iterations=    12 aa     -2.25685         2.03166         1.32637    
guidesymopt> BEST orientation guidesym value     -20.70686378     for aa    -0.8227790808        0.8553284570        -2.630062944     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5129810     RMS=    0.7307840883E-02
guidesymcheck> mean and sd:         0.5198015955        0.4224410663 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.2044304555        2.2044304555       -3.4536908038
guidesymcheck> mean and sd:         0.5075545432        0.4009921869 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.9859273465        2.3113933620       -3.6257444658
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67543 E=    -120.544657358173     steps=  127 RMS= 0.71668E-02 Markov E=    -120.512980964477     t=     4073.3
guidesymopt> initial guidesym value for identity orientation=    -20.41136128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57704056    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11054102     iterations=    11 aa      2.14340        0.520917       -0.770752    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12996685     iterations=    17 aa     -2.24518       -0.440573       -0.780778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.11054102     iterations=    10 aa     0.834236        -1.09482         2.33969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77461565     iterations=     7 aa     -1.61869         1.02400         1.17582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50242037     iterations=    19 aa     0.973343        -1.40959       -0.676908E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00014550     iterations=    21 aa     -1.24034       -0.398129         1.21386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95815540     iterations=    19 aa     0.921222        0.375818         2.38278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62777890     iterations=    23 aa    -0.286313       -0.140752        0.981699E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.11054102     iterations=    19 aa     -2.13871         1.69778         1.55790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51473501     iterations=     6 aa      2.52977         1.24402       -0.531176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57704056     iterations=     9 aa     0.211179        -1.20083       -0.709125    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.12996685     iterations=    15 aa     -1.91439        -1.09615       -0.430175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.11054102     iterations=    12 aa     -1.10024       -0.213758        -1.27411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00014550     iterations=    23 aa    -0.489143        -2.37436        -1.64688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08147090     iterations=    10 aa     0.351268        -2.44433        0.734490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70610981     iterations=    13 aa     -1.54617       -0.790009        0.364417    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00014550     iterations=    10 aa     0.289227        -2.18308        -1.32031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45237542     iterations=    10 aa     -1.08912        0.999577         1.19247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.95815540     iterations=    17 aa     0.922260        0.426260         2.46524    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00014550     iterations=     8 aa      1.55852        -1.16641       -0.337053    
guidesymopt> BEST orientation guidesym value     -21.12996685     for aa     -2.245178663       -0.4405726546       -0.7807783944     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5446574     RMS=    0.7166802501E-02
guidesymcheck> mean and sd:         0.4525682073        0.3493362087 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4706431492        0.3678423941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6248611840        2.3091436781       -3.7006343735
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67544 E=    -119.198367327370     steps=   80 RMS= 0.64547E-02 Markov E=    -120.544657358173     t=     4073.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67545 E=    -119.818565857184     steps=   85 RMS= 0.76562E-02 Markov E=    -120.544657358173     t=     4073.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67546 E=    -120.210279139882     steps=  125 RMS= 0.47969E-02 Markov E=    -120.544657358173     t=     4073.5
guidesymopt> initial guidesym value for identity orientation=    -20.48654627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66363175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57188094     iterations=    16 aa     -1.51413        -1.26321       -0.851663    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83839155     iterations=    10 aa     0.642040       -0.416478        0.837432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23972505     iterations=    17 aa      1.71090        -1.42210        -2.04733    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61839721     iterations=     7 aa    -0.268022       -0.451204E-01   -0.165270    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83839155     iterations=     8 aa     0.917930        0.128950         2.18003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54191004     iterations=     5 aa    -0.474008        0.911004       -0.408372    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83839155     iterations=    12 aa     0.823302       -0.138105         1.61103    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16969264     iterations=    10 aa     0.157292         1.01581         1.17124    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66425695     iterations=    18 aa    -0.989009         1.66129        -1.75958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63315718     iterations=     8 aa     0.177403        -1.18986         1.08614    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56243924     iterations=    16 aa    -0.465840         1.29891        0.785219    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.16969264     iterations=    16 aa     0.585228E-01    -2.33149        0.889702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56107286     iterations=    11 aa      1.67989         2.09811         1.43164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72211559     iterations=     9 aa     -1.08030       -0.305932        -1.09193    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16969264     iterations=     7 aa     0.535337        0.809415        0.382790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32528319     iterations=    13 aa     -1.14787         2.57113        0.180758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66425695     iterations=     6 aa    -0.850688         1.81025        -1.88287    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50022966     iterations=    11 aa      1.05070        0.378586        -1.66608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27012042     iterations=    14 aa    -0.655540        0.797179        -2.59324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56107286     iterations=     7 aa     -1.00293        0.139833        0.796038    
guidesymopt> BEST orientation guidesym value     -21.16969264     for aa     0.5852281722E-01    -2.331485973        0.8897021107     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2102791     RMS=    0.4796926162E-02
guidesymcheck> mean and sd:         0.4232491200        0.3382124990 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4499149854        0.3855186929 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0752500582        2.7032876004       -3.6090038812
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67547 E=    -119.389589992490     steps=  128 RMS= 0.62008E-02 Markov E=    -120.210279139882     t=     4073.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67548 E=    -120.054892834356     steps=  115 RMS= 0.73755E-02 Markov E=    -120.210279139882     t=     4073.6
guidesymopt> initial guidesym value for identity orientation=    -20.56211460    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05762505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69800865     iterations=    10 aa      2.05801        0.832186       -0.966140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62271351     iterations=     8 aa    -0.419893         1.43465       -0.380489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71670517     iterations=     9 aa     -1.53832       -0.712025        0.282981    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05762505     iterations=     9 aa     0.487591       -0.850361       -0.916289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81840452     iterations=     9 aa      2.27483        -1.13441         1.53351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70269963     iterations=    11 aa     -1.21570        0.165745        -1.66180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70269963     iterations=    11 aa     -1.00555       -0.435301       -0.700088    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70269963     iterations=     8 aa    -0.406629        -1.01821        0.709226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76723022     iterations=    32 aa    -0.550151       -0.422019       -0.405537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65360159     iterations=     9 aa    -0.256422       -0.242622         3.06592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76723022     iterations=    10 aa    -0.832049        0.435607        -2.55517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99473125     iterations=    11 aa      2.34491        0.455115         1.04969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65360159     iterations=    14 aa     -1.36706         3.06136        0.137979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81840452     iterations=    14 aa      2.05100        -1.34923         1.44094    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05762505     iterations=    12 aa      1.00783        0.389321         1.68890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99473125     iterations=    10 aa     -1.04961        -1.00710         2.73929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76723022     iterations=    14 aa      1.69081        -2.67216        -1.08242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99473125     iterations=    12 aa    -0.999318        0.228500         1.02341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81840452     iterations=     9 aa     -2.44700       -0.181569E-02    -1.43123    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36593048     iterations=     8 aa     -1.97604        -1.00568       -0.373269    
guidesymopt> BEST orientation guidesym value     -21.36593048     for aa     -1.976040040        -1.005676898       -0.3732686403     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0548928     RMS=    0.7375457670E-02
guidesymcheck> mean and sd:         0.4185812377        0.3378085687 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.5697848174        1.5697848174       -3.0152800103
      35        1.6591020299        1.6591020299       -3.5960080418
guidesymcheck> suggest replacing atom       35 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67549 E=     -119.1419344348 steps=   86 RMS= 0.67681E-02                               t=     4073.7
guidesymcheck> suggest replacing atom       44 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67550 E=     -119.2064704216 steps=   79 RMS= 0.74869E-02                               t=     4073.8
guidesymcheck> mean and sd:         0.3997898496        0.3016525207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5080851208        1.8584820979       -3.1793348633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67551 E=    -120.103403885162     steps=  146 RMS= 0.74876E-02 Markov E=    -120.054892834356     t=     4073.9
guidesymopt> initial guidesym value for identity orientation=    -20.54439658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13931821    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75652989     iterations=    11 aa     0.550494         1.29862        0.761597    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82658778     iterations=    11 aa     0.143904       -0.349792E-01   -0.810637    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13931821     iterations=    11 aa     -2.14542         1.39222        -1.30087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81960572     iterations=     9 aa     0.925491       -0.835413        0.923817    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62091066     iterations=    10 aa    -0.348500        -2.55913        0.565923E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13931821     iterations=    12 aa      1.06558       -0.472890E-01    -1.36270    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13931821     iterations=    14 aa      1.07004       -0.713821E-01    -1.40274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66670166     iterations=    17 aa     0.345697        0.541437        0.861865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81960572     iterations=    10 aa      2.00695         1.28223        -1.56636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02169707     iterations=    16 aa     -2.24661       -0.453332        0.796583    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02169707     iterations=    23 aa    -0.161231        -1.20476        -2.13604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83350988     iterations=     7 aa      1.98436         1.72953        -1.54235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89090456     iterations=    11 aa     -1.14585        -1.12865        -1.56228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82658778     iterations=     6 aa     -1.73693        -2.49086        0.156308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82658778     iterations=    14 aa     0.820531E-01    0.142580         1.75861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70722125     iterations=    31 aa     0.979892        -1.74508        -1.32289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02169707     iterations=    16 aa      1.36869         2.41382        -1.46119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77188088     iterations=    18 aa      1.46843         1.89003         1.52553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83350988     iterations=    15 aa      2.36693         1.45253        -1.62890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46984878     iterations=     8 aa    -0.364699        -1.53310       -0.486901E-01
guidesymopt> BEST orientation guidesym value     -21.13931821     for aa      1.070042600       -0.7138214570E-01    -1.402742594     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1034039     RMS=    0.7487575679E-02
guidesymcheck> mean and sd:         0.4555636144        0.3370873266 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5549844939        1.5549844939       -3.4464541321
guidesymcheck> mean and sd:         0.4526094991        0.3164377695 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67552 E=    -119.214036961496     steps=   94 RMS= 0.75352E-02 Markov E=    -120.103403885162     t=     4074.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67553 E=    -119.478105892498     steps=   75 RMS= 0.65457E-02 Markov E=    -120.103403885162     t=     4074.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67554 E=    -119.661662571354     steps=  103 RMS= 0.67683E-02 Markov E=    -120.103403885162     t=     4074.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67555 E=    -119.384043793316     steps=  204 RMS= 0.57534E-02 Markov E=    -120.103403885162     t=     4074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67556 E=    -120.089407448984     steps=   62 RMS= 0.68768E-02 Markov E=    -120.103403885162     t=     4074.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67557 E=    -120.110740615933     steps=   84 RMS= 0.61468E-02 Markov E=    -120.103403885162     t=     4074.3
guidesymopt> initial guidesym value for identity orientation=    -20.54593140    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18602691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81405436     iterations=     7 aa      1.46168         1.92205         1.51875    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18602691     iterations=    14 aa    -0.772270        -2.09047        0.559293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69678676     iterations=    11 aa     0.165368       -0.447650         2.50144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62323947     iterations=    13 aa    -0.336345E-01    -2.59380        0.116688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68377597     iterations=     6 aa      1.15456        0.826425        -2.32256    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72332928     iterations=    20 aa    -0.346655        0.630941        -1.91283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81405436     iterations=     9 aa      2.01953       -0.595134E-02    0.488969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70588153     iterations=    10 aa    -0.176170        -1.03564         1.22920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89730354     iterations=     7 aa    -0.970106         1.51562        0.666526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98359561     iterations=    11 aa     -1.08496       -0.751923         2.45619    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89730354     iterations=     9 aa     0.399742         1.73124       -0.488922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68079237     iterations=    14 aa    -0.289897        0.561102E-01    -1.03424    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04871633     iterations=     9 aa     -2.07440        -1.30689         1.14926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72284374     iterations=    15 aa    -0.282949         1.93560        -2.11684    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89730354     iterations=     9 aa     -2.17698        0.302357         1.77758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89114881     iterations=    24 aa    -0.191250        0.289278         4.06654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74176423     iterations=    18 aa      2.20540        -1.80820       -0.967475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98359561     iterations=    14 aa      2.22379       -0.370024        0.670496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89730354     iterations=    10 aa    -0.904076         1.54642        0.608976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04871633     iterations=    13 aa      1.01962        0.497265         1.78783    
guidesymopt> BEST orientation guidesym value     -21.18602691     for aa     -2.222033627       -0.3332772869       -0.6395819844     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1107406     RMS=    0.6146794663E-02
guidesymcheck> mean and sd:         0.4342498643        0.2942400714 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4461957895        0.3232055937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6030743996        2.2455306350       -3.4753263423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67558 E=    -119.995168485594     steps=  121 RMS= 0.78960E-02 Markov E=    -120.110740615933     t=     4074.4
guidesymopt> initial guidesym value for identity orientation=    -20.46643416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22252793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67025946     iterations=    14 aa     0.878427        -1.73215       -0.250754    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82778678     iterations=    13 aa     0.834520       -0.387264        0.228825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63291328     iterations=    16 aa      1.39644        -1.08850        -2.20270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66747163     iterations=    10 aa     -1.08223        0.119959        -1.61116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72902553     iterations=    10 aa      1.33649        0.513423         2.27513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69998633     iterations=    10 aa     0.810905        -1.19361        0.678607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67025946     iterations=    11 aa     0.760480         1.29512        -2.02038    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51176782     iterations=    13 aa      3.06428        0.147576E-01   -0.181373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69038123     iterations=    11 aa     -1.27826        0.988134        -1.00798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40895019     iterations=    10 aa      2.25961        -1.86666       -0.243785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65444001     iterations=    19 aa    -0.635915       -0.872517        0.232983    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48165458     iterations=     9 aa      2.35238       -0.123901        0.281941    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22252793     iterations=    14 aa     -2.35523        0.590370       -0.950913    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69038123     iterations=    13 aa     -1.44938        0.554782       -0.551616    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22252793     iterations=    10 aa     -2.36159        0.440540       -0.895921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40758662     iterations=     9 aa     -1.09271       -0.626605        -2.83988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56338284     iterations=    13 aa      2.77856       -0.506438         1.64876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69998633     iterations=    10 aa     -2.17988        0.122444         1.80088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82778678     iterations=    12 aa     0.582303       -0.731194       -0.631955    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36580193     iterations=     7 aa     0.326178         1.89728        -2.17595    
guidesymopt> BEST orientation guidesym value     -21.22252793     for aa      1.003860902       -0.1362750483        -1.508288739     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9951685     RMS=    0.7896026917E-02
guidesymcheck> mean and sd:         0.4333615814        0.3631352456 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7819788208        1.7819788208       -3.5524847656
guidesymcheck> mean and sd:         0.4495086903        0.3899231686 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.1153622787        2.4880592249       -3.7041461220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67559 E=    -119.511053890547     steps=   70 RMS= 0.66891E-02 Markov E=    -119.995168485594     t=     4074.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67560 E=    -119.234393354941     steps=   75 RMS= 0.73239E-02 Markov E=    -119.995168485594     t=     4074.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67561 E=    -119.492978224360     steps=   83 RMS= 0.61159E-02 Markov E=    -119.995168485594     t=     4074.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67562 E=    -119.462363268911     steps=   73 RMS= 0.65474E-02 Markov E=    -119.995168485594     t=     4074.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67563 E=    -119.163656808831     steps=  103 RMS= 0.53840E-02 Markov E=    -119.995168485594     t=     4074.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67564 E=    -120.545160663668     steps=  107 RMS= 0.62756E-02 Markov E=    -119.995168485594     t=     4074.7
guidesymopt> initial guidesym value for identity orientation=    -20.53091405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36388051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80257161     iterations=    13 aa     0.540506        -1.31111        0.300541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76973371     iterations=    11 aa    -0.185674         2.43019       -0.936661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80257161     iterations=     8 aa     0.890765        -1.14810        0.742360    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37602404     iterations=     9 aa     -1.37324         1.84553       -0.988605    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56787249     iterations=    10 aa      1.78363       -0.277984        0.239672E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83100252     iterations=    35 aa     -2.86053         1.11933         1.65188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54692092     iterations=     8 aa    -0.167231       -0.189821         1.43748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59474430     iterations=    10 aa     -1.95227         2.38508        0.509450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61571448     iterations=    12 aa      1.42965         2.66956        0.872794E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69112375     iterations=    12 aa    -0.752553        -1.07286        -2.16284    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54692092     iterations=     8 aa    -0.127654        0.279727        -2.52360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81761290     iterations=     8 aa     -2.42028       -0.309033         1.57591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67110550     iterations=     8 aa    -0.864838E-01     1.40006        -1.93041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83100252     iterations=     8 aa    -0.222065E-01    -1.12524         1.27507    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76973371     iterations=    17 aa    -0.235069         2.41703       -0.918440    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80257161     iterations=    17 aa      1.50560         1.32152        -1.48909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83100252     iterations=    29 aa     -1.20071        0.865682        -2.56887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35833660     iterations=    11 aa     -1.51396       -0.977463       -0.917249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47952056     iterations=    13 aa     -1.62971         1.49134        -2.08695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36192711     iterations=    12 aa     -1.29843        -1.18200       -0.530354    
guidesymopt> BEST orientation guidesym value     -21.36388051     for aa     -2.145169212         1.584329656        -1.297321280     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5451607     RMS=    0.6275589391E-02
guidesymcheck> mean and sd:         0.4061227319        0.3367534460 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.4442149791        1.4442149791       -3.7800806236
      35        1.7507549396        1.7507549396       -3.7392195095
guidesymcheck> suggest replacing atom       35 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67565 E=     -119.3804643293 steps=   59 RMS= 0.72728E-02                               t=     4074.8
guidesymcheck> suggest replacing atom       25 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67566 E=     -118.9796283212 steps=   54 RMS= 0.60785E-02                               t=     4074.8
guidesymcheck> mean and sd:         0.4066400220        0.3266526996 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4082130789        1.6562364483       -3.4724736529
      49        1.4578396338        2.4226926611       -3.5822069232
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67567 E=     -118.8418424634 steps=   51 RMS= 0.70235E-02                               t=     4074.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67568 E=     -120.0302777169 steps=   49 RMS= 0.71169E-02                               t=     4074.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67569 E=    -119.339216548157     steps=   81 RMS= 0.76704E-02 Markov E=    -120.545160663668     t=     4074.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67570 E=    -119.626682486776     steps=  104 RMS= 0.70413E-02 Markov E=    -120.545160663668     t=     4075.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67571 E=    -120.393122487360     steps=   85 RMS= 0.71208E-02 Markov E=    -120.545160663668     t=     4075.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67572 E=    -118.883129994207     steps=   98 RMS= 0.60603E-02 Markov E=    -120.545160663668     t=     4075.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67573 E=    -120.124671839010     steps=  122 RMS= 0.55362E-02 Markov E=    -120.545160663668     t=     4075.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67574 E=    -120.545338613857     steps=   63 RMS= 0.79252E-02 Markov E=    -120.545160663668     t=     4075.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67575 E=    -119.876288190135     steps=   94 RMS= 0.72989E-02 Markov E=    -120.545338613857     t=     4075.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67576 E=    -120.137413901881     steps=  108 RMS= 0.72119E-02 Markov E=    -120.545338613857     t=     4075.3
guidesymopt> initial guidesym value for identity orientation=    -20.40930358    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77098127    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04820204     iterations=    13 aa     0.444567        0.808168        0.468124    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87941767     iterations=    13 aa     0.436977         1.11914        -2.04641    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65803927     iterations=     8 aa      2.57834         1.11133         1.59890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62220347     iterations=     8 aa      1.31492       -0.640821E-01     1.14634    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04820204     iterations=    10 aa      1.07162       -0.427084        -2.18465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60675453     iterations=    13 aa     0.839812         2.86362        0.333270    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04820204     iterations=    17 aa    -0.732837        -2.14742        0.460593    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04820204     iterations=    15 aa     -2.02969       -0.988864       -0.393356    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80250627     iterations=     6 aa     0.978671        -1.16186         2.55060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87941767     iterations=    12 aa      2.33183        0.876409         1.21933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77098127     iterations=    14 aa     0.882354       -0.568449        0.664059    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04820204     iterations=    29 aa      1.07111       -0.395416        -2.13972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91932632     iterations=    10 aa     0.476104         1.71513       -0.709205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80250627     iterations=    15 aa    -0.327251        -1.05753        0.846295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77098127     iterations=    11 aa      1.26594        0.618047         2.45484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54164643     iterations=    16 aa     -1.66543        0.941885        -1.29754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63126754     iterations=    11 aa     -1.74112       -0.633934         2.33710    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41380421     iterations=    11 aa     0.340817        0.274418         1.45681    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.04820204     iterations=    13 aa     -1.47657         2.72435        -1.44528    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04820204     iterations=    14 aa     0.346672        -2.38838        0.927930    
guidesymopt> BEST orientation guidesym value     -21.04820204     for aa    -0.7328373349        -2.147416556        0.4605934787     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1374139     RMS=    0.7211884154E-02
guidesymcheck> mean and sd:         0.4537694876        0.3208930841 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4176857049        1.4176857049       -3.7543240720
guidesymcheck> mean and sd:         0.4730518489        0.3447682660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5146318184        2.3452108529       -3.3722699532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67577 E=    -120.663758347112     steps=   78 RMS= 0.69002E-02 Markov E=    -120.137413901881     t=     4075.4
guidesymopt> initial guidesym value for identity orientation=    -20.27505623    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39146911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31091275     iterations=     9 aa     0.952517        -1.51906        -2.54274    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21538377     iterations=    14 aa     -1.17913        0.672089       -0.658917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66046824     iterations=    21 aa     0.851313E-02   -0.940201         1.23536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05501694     iterations=     6 aa     -2.65273         1.18526        0.886857    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75366898     iterations=     9 aa     -1.28979         1.52210        0.516513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50947175     iterations=    15 aa     0.282929         2.50652        -1.04327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66046824     iterations=     9 aa    -0.331566         2.38321        0.802825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14679279     iterations=     7 aa      1.86245       -0.954137E-01    0.852736    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04276192     iterations=    19 aa      2.94827        -1.16357         1.42454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66046824     iterations=    10 aa      1.17720         1.93830        0.114936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25658682     iterations=     6 aa      2.33016        -1.09015         1.54173    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21253802     iterations=    12 aa      1.53976         1.91331        0.970057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42297116     iterations=     8 aa      1.71933       -0.651466        0.783062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55134155     iterations=    15 aa     -1.12195       -0.243282         1.96591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39146911     iterations=     8 aa      1.26773        0.956618         2.75957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42501092     iterations=     7 aa     0.601303        -1.79213        -1.75995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42501092     iterations=    12 aa      1.44182        0.758757        0.873209    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39146911     iterations=     7 aa      1.11983       -0.220464         1.35857    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32216733     iterations=    13 aa      2.98674         1.15823        0.737924E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24539972     iterations=     9 aa      1.68611        -1.30576        0.594110    
guidesymopt> BEST orientation guidesym value     -21.04276192     for aa      2.948274304        -1.163565401         1.424540239     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6637583     RMS=    0.6900154827E-02
guidesymcheck> mean and sd:         0.4074780435        0.3157695232 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5478258532        1.5478258532       -3.8092041265
guidesymcheck> mean and sd:         0.4055729661        0.3072793183 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67578 E=    -120.734047262666     steps=   79 RMS= 0.68163E-02 Markov E=    -120.663758347112     t=     4075.5
guidesymopt> initial guidesym value for identity orientation=    -19.90433783    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49270053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48364205     iterations=    10 aa      2.45653        0.266483       -0.669079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48364205     iterations=    14 aa      2.46223        0.242016       -0.677634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51599461     iterations=    26 aa     0.394105E-01    -2.35851        0.824870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01022674     iterations=    10 aa     -2.61590        -1.50456       -0.517310E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31794372     iterations=    13 aa      2.63990       -0.346132        -2.22306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49270053     iterations=    10 aa     -2.87766        -1.06109        -1.55240    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51599461     iterations=    15 aa     -1.02878        -1.98763        0.314500    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.51599461     iterations=    12 aa    -0.449986         1.05913         2.13008    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01022674     iterations=    17 aa     0.975668E-01    0.768636E-01    0.235040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06416785     iterations=    14 aa     -2.85543        0.495505       -0.226987E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01455163     iterations=    14 aa     -1.66811       -0.306051         1.74064    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90466511     iterations=     9 aa     -2.01533       -0.680247         1.69403    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51599461     iterations=    19 aa     -1.57486        -1.56443       -0.267151E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44887349     iterations=     9 aa     0.960753        0.738992         2.27011    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76225248     iterations=     8 aa    -0.795752         1.34956        -1.09356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96783030     iterations=     9 aa    -0.218241        -1.29292         2.72908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44887349     iterations=    10 aa     0.671968       -0.661861       -0.337385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07928145     iterations=    13 aa      1.69092        0.394819        0.207949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44887349     iterations=    10 aa    -0.181325        -1.14116        -2.06444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49270053     iterations=    13 aa     0.147589E-01     1.05473        -1.25372    
guidesymopt> BEST orientation guidesym value     -20.51599461     for aa     -1.028776713        -1.987632386        0.3144997151     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7340473     RMS=    0.6816265698E-02
guidesymcheck> mean and sd:         0.4830033302        0.4003954478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7641912229        1.7641912229       -3.5265385672
guidesymcheck> mean and sd:         0.4911579766        0.4301495968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.4846906822        2.8307984525       -2.7568738964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67579 E=    -119.963180529025     steps=   62 RMS= 0.64336E-02 Markov E=    -120.734047262666     t=     4075.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67580 E=    -120.183558466582     steps=  167 RMS= 0.64265E-02 Markov E=    -120.734047262666     t=     4075.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67581 E=    -120.721436282461     steps=   79 RMS= 0.79107E-02 Markov E=    -120.734047262666     t=     4075.7
guidesymopt> initial guidesym value for identity orientation=    -19.87909875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44568888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42667359     iterations=     6 aa    -0.394398         2.33895       -0.857797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42667359     iterations=     6 aa    -0.949972         2.08297       -0.599060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03855390     iterations=     7 aa     -2.32634        -1.05840       -0.840166E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42667359     iterations=    15 aa     0.628419       -0.685792       -0.447507    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48509262     iterations=    16 aa     0.258866         2.47848        0.607728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31105170     iterations=     8 aa     -1.02605         1.45421        0.722674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96531026     iterations=    17 aa     0.567361        -1.64663       -0.206554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12055017     iterations=    11 aa     -1.05319        0.126296        -1.42169    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48509262     iterations=     7 aa      1.86955        -2.36215        -1.16809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12875733     iterations=    10 aa    -0.366846E-01     1.49800         1.85879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42667359     iterations=     9 aa     -1.43605         1.71680       -0.313933    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48509262     iterations=    12 aa      2.25696        0.905650       -0.379646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99408664     iterations=     9 aa     0.205117       -0.117607       -0.619551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06958583     iterations=    11 aa    -0.417156         2.23630         1.16254    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42667359     iterations=    12 aa    -0.479794         2.30856       -0.821725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34416195     iterations=    10 aa     -1.01081       -0.997306        -1.72065    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.48509262     iterations=    11 aa     0.187259       -0.856646         1.88045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34416195     iterations=     9 aa     -1.12797       -0.930389        -1.86470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96531026     iterations=     9 aa     0.334947         1.46860        -1.14245    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.48509262     iterations=    11 aa      1.62433         1.76256        0.314120E-01
guidesymopt> BEST orientation guidesym value     -20.48509262     for aa      1.624332312         1.762555309        0.3141201405E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7214363     RMS=    0.7910665881E-02
guidesymcheck> mean and sd:         0.4918499724        0.3879595786 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7677779537        1.7677779537       -2.7475497087
      11        1.9606233254        1.9606233254       -3.5690176989
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67582 E=     -119.6112424488 steps=   90 RMS= 0.71283E-02                               t=     4075.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67583 E=     -119.6445632328 steps=   88 RMS= 0.71269E-02                               t=     4075.8
guidesymcheck> mean and sd:         0.4546186309        0.3155730401 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67584 E=    -120.153290118477     steps=   90 RMS= 0.71705E-02 Markov E=    -120.721436282461     t=     4075.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67585 E=    -120.820402052528     steps=   98 RMS= 0.74327E-02 Markov E=    -120.721436282461     t=     4075.9
guidesymopt> initial guidesym value for identity orientation=    -20.33545256    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36149590    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43273107     iterations=    11 aa     -2.16112       -0.595762         2.34015    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52761039     iterations=    21 aa      1.16591        -1.86260       -0.170572    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52761039     iterations=    16 aa      1.32579        -1.74699       -0.695577E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52761039     iterations=     9 aa      2.13977         1.77313         1.42773    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67872019     iterations=    11 aa    -0.574900        -1.94245         2.01743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59523047     iterations=    10 aa     -1.06594       -0.406543       -0.678134    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95628166     iterations=    11 aa     -2.39914        0.661819        -1.06861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36149590     iterations=    19 aa    -0.548669E-01   -0.442698E-01   -0.401005E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67872019     iterations=    10 aa     0.751807E-01     2.15024        -2.18268    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68673547     iterations=    12 aa     0.587204E-01    -1.21832       -0.382301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42005399     iterations=    10 aa     0.677946        0.831862        0.904815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10810161     iterations=     9 aa    -0.799601       -0.997141         1.19254    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08835491     iterations=     8 aa     -2.16401        -1.41019        -1.42847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20209570     iterations=     6 aa     -1.97950        0.465075       -0.101832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36640492     iterations=     9 aa    -0.228605       -0.248396        0.936289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52761039     iterations=    12 aa    -0.206757        0.965549       -0.921243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52761039     iterations=    24 aa      1.32481         2.90888         1.49124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52761039     iterations=    27 aa     -1.00542        0.181617         1.25199    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95628166     iterations=    27 aa      2.27393        -1.80949         1.42070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43759724     iterations=    19 aa     -1.79141         1.15462        0.400265    
guidesymopt> BEST orientation guidesym value     -20.95628166     for aa     -2.399140156        0.6618193587        -1.068611179     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8204021     RMS=    0.7432684165E-02
guidesymcheck> mean and sd:         0.4165484682        0.3330845133 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6669500842        1.6669500842       -3.4953999855
guidesymcheck> mean and sd:         0.4414353115        0.4206707028 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.7712556535        3.1413257373       -2.7434217685
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67586 E=    -120.809938373407     steps=   67 RMS= 0.76402E-02 Markov E=    -120.820402052528     t=     4076.0
guidesymopt> initial guidesym value for identity orientation=    -20.32660312    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50744641    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20474039     iterations=    10 aa     -1.85177        0.591981       -0.807995    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83060978     iterations=    15 aa      1.91471         1.33777       -0.224112    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.02665094     iterations=    17 aa      1.02019       -0.128561E-01    -1.49401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25904371     iterations=    20 aa     -1.92465        0.697341       -0.243297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43839926     iterations=    10 aa    -0.974090         1.20186         1.09824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34633482     iterations=    24 aa    -0.191501E-01   -0.658551E-01    0.781905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46580156     iterations=    13 aa     0.102019         1.16251        -1.70521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68308724     iterations=    14 aa      2.46022        0.676865        -1.78131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59311182     iterations=     8 aa    -0.469824         2.28441         1.19983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83060978     iterations=     9 aa    -0.968984        0.428510        -2.32401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36347516     iterations=    11 aa    -0.211329E-01   -0.401485         2.27311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34633482     iterations=    14 aa      1.02230        -3.00734       -0.894710E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07714153     iterations=     7 aa    -0.559902         1.72803         1.37722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50744641     iterations=    20 aa     0.619472       -0.759234       -0.399017    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34633482     iterations=    19 aa    -0.371947E-01   -0.556416E-01    0.169614    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37752945     iterations=     8 aa     0.874575         1.46559        -1.85873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34633482     iterations=    12 aa    -0.501299E-01   -0.447013E-01   -0.336856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34633482     iterations=     6 aa      2.25844         2.08756       -0.154291E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36347516     iterations=    12 aa      1.80722         2.20961        0.227021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61868133     iterations=     5 aa      1.49817       -0.569253       -0.430389    
guidesymopt> BEST orientation guidesym value     -21.02665094     for aa      1.020187717       -0.1285607935E-01    -1.494010691     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8099384     RMS=    0.7640247100E-02
guidesymcheck> mean and sd:         0.4293987485        0.4310851991 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.9664903603        2.9664903603       -2.7235047772
guidesymcheck> mean and sd:         0.4093878161        0.3317192876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5397662876        2.4112328549       -3.4961030188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67587 E=    -119.754825216477     steps=   73 RMS= 0.76891E-02 Markov E=    -120.809938373407     t=     4076.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67588 E=    -120.818276309644     steps=   94 RMS= 0.36232E-02 Markov E=    -120.809938373407     t=     4076.2
guidesymopt> initial guidesym value for identity orientation=    -20.31487873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34074629    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44414930     iterations=     9 aa     -1.93919        0.261179         2.23860    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81513272     iterations=    10 aa      1.25131        -2.98419        -1.26461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36941332     iterations=     7 aa     0.204959         1.51363        -1.25072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50418711     iterations=    11 aa     0.530170        -2.17486       -0.525522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67610116     iterations=    14 aa    -0.475314        -1.19437        -1.13494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50418711     iterations=    30 aa    -0.941008        0.326264        0.968334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30566432     iterations=    10 aa    -0.624833         2.86136        0.650780    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08293601     iterations=    13 aa     0.898205         1.35136        0.355330E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50418711     iterations=    26 aa     0.750435        -2.08753       -0.409881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01269037     iterations=    10 aa    -0.342033        0.474045       -0.861314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07581337     iterations=    12 aa     0.195807        0.777754       -0.633589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50418711     iterations=    25 aa    -0.472616        0.834734       -0.361255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30566432     iterations=     8 aa    -0.121017       -0.496969         1.57194    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36941332     iterations=     5 aa      1.85045       -0.316634         1.10635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50418711     iterations=    26 aa     -1.12638       -0.279032         2.00503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34647805     iterations=    10 aa     0.958936        0.887438       -0.271035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47884092     iterations=    11 aa     -1.04601         1.94251       -0.467344    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.81513272     iterations=    25 aa    -0.651319       -0.493334       -0.341649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56768513     iterations=    15 aa      1.36412         1.33618        -1.35655    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41725421     iterations=    14 aa      2.37307         1.52402        -1.60217    
guidesymopt> BEST orientation guidesym value     -20.81513272     for aa    -0.6513190716       -0.4933338821       -0.3416486008     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8182763     RMS=    0.3623209005E-02
guidesymcheck> mean and sd:         0.4818873035        0.4393478624 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.3806024255        2.3806024255       -3.4976815237
guidesymcheck> mean and sd:         0.4527805464        0.3443542713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6924653240        3.4919657107       -2.7458238304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67589 E=    -119.836680372731     steps=   79 RMS= 0.73213E-02 Markov E=    -120.818276309644     t=     4076.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67590 E=    -119.100629820523     steps=   95 RMS= 0.59447E-02 Markov E=    -120.818276309644     t=     4076.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67591 E=    -119.934018994273     steps=   83 RMS= 0.77889E-02 Markov E=    -120.818276309644     t=     4076.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67592 E=    -120.302105594552     steps=   69 RMS= 0.78526E-02 Markov E=    -120.818276309644     t=     4076.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67593 E=    -120.329329529779     steps=  142 RMS= 0.76606E-02 Markov E=    -120.818276309644     t=     4076.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67594 E=    -119.915418335596     steps=   80 RMS= 0.63011E-02 Markov E=    -120.818276309644     t=     4076.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67595 E=    -119.888867173693     steps=   79 RMS= 0.77302E-02 Markov E=    -120.818276309644     t=     4076.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67596 E=    -120.404719708064     steps=   72 RMS= 0.75503E-02 Markov E=    -120.818276309644     t=     4076.6
guidesymopt> initial guidesym value for identity orientation=    -20.45872226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74537886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59280004     iterations=    26 aa     -1.57453        -2.19093        -1.48859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59280004     iterations=     9 aa     0.528090         1.21565        -2.30717    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53478091     iterations=    17 aa     0.836669        -1.61438        -1.51071    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.96715041     iterations=    12 aa      1.02593       -0.851417E-01    -1.59931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70752538     iterations=    15 aa     -1.64678       -0.536033        -2.33312    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31226062     iterations=     6 aa      1.23751         1.00412        0.832803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46137073     iterations=    11 aa    -0.860279        0.889295         2.19123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63862792     iterations=    15 aa      2.04303       -0.914713        0.494040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47675648     iterations=     7 aa    -0.420742         1.33686       -0.543047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59280004     iterations=     8 aa    -0.442918        0.942959       -0.813494    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50040292     iterations=     7 aa     -1.67111       -0.958043        -1.57612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42891306     iterations=    16 aa     0.251453       -0.495636         2.64011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59280004     iterations=    17 aa      1.73415         2.13776         1.52168    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96715041     iterations=     7 aa    -0.427147         1.05820         2.14111    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25043231     iterations=     8 aa    -0.368081         1.81047         2.37961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53478091     iterations=    16 aa    -0.698100        -2.35368        -2.37622    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.96715041     iterations=    14 aa      1.00804       -0.856106        -2.68562    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96715041     iterations=    13 aa     0.816174        0.435323       -0.546709    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50040292     iterations=     9 aa     -1.25033         1.07506         1.31266    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01025816     iterations=    27 aa      2.24248        0.812541       -0.435599    
guidesymopt> BEST orientation guidesym value     -21.01025816     for aa      2.242476637        0.8125414474       -0.4355993561     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4047197     RMS=    0.7550342726E-02
guidesymcheck> mean and sd:         0.4519274489        0.3810045705 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4483092406        0.3876044290 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6400996120        1.7592872170       -3.6639739882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67597 E=    -120.305153705269     steps=   76 RMS= 0.73932E-02 Markov E=    -120.404719708064     t=     4076.7
guidesymopt> initial guidesym value for identity orientation=    -20.23177514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95028124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92203847     iterations=    16 aa     0.117415E-01   -0.893957         1.45066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27671443     iterations=     9 aa     0.113059       -0.210982E-01    0.656617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19988160     iterations=    13 aa     -1.76735        0.436034        0.131388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34577566     iterations=    13 aa    -0.521000         1.78872        0.186384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26187947     iterations=    12 aa     -2.80620       -0.688994        0.415863    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95028124     iterations=     8 aa    -0.189659       -0.924229        0.846246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27671443     iterations=    29 aa     0.940415         2.96829       -0.172304    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95028124     iterations=    12 aa    -0.959235       -0.220057        -1.27066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26290096     iterations=    10 aa      2.37551        0.155342        -1.41490    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42810603     iterations=    14 aa    -0.457031         1.86771        -1.87059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36880179     iterations=     8 aa     -2.15700       -0.662274E-01   -0.396214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42810603     iterations=    13 aa      1.32571         1.12212         1.19741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58943496     iterations=     9 aa      2.29816        -2.02337         1.12257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36880179     iterations=     8 aa     0.829681       -0.997737        -2.22557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42810603     iterations=     8 aa     -1.27883        0.990654       -0.903723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28091514     iterations=    17 aa     0.776709         2.73398         1.57690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45033949     iterations=    10 aa     0.401025        0.981649        -2.10396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10282075     iterations=     8 aa      1.48802         1.06761       -0.652880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45033949     iterations=     7 aa    -0.898278        0.171655         1.18393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58943496     iterations=    15 aa      1.37560        -2.48262         1.04086    
guidesymopt> BEST orientation guidesym value     -20.95028124     for aa    -0.1896589848       -0.9242288546        0.8462462481     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3051537     RMS=    0.7393210295E-02
guidesymcheck> mean and sd:         0.4233148021        0.3434165760 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8344720592        1.8344720592       -2.4814521990
guidesymcheck> mean and sd:         0.4464385352        0.3579106680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6636068056        3.4980788648       -2.4814521990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67598 E=    -119.721900399370     steps=   80 RMS= 0.63765E-02 Markov E=    -120.305153705269     t=     4076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67599 E=    -118.626110117866     steps=  108 RMS= 0.67245E-02 Markov E=    -120.305153705269     t=     4076.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67600 E=    -119.362295389590     steps=  129 RMS= 0.62073E-02 Markov E=    -120.305153705269     t=     4076.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67601 E=    -120.358151498009     steps=  101 RMS= 0.79882E-02 Markov E=    -120.305153705269     t=     4077.0
guidesymopt> initial guidesym value for identity orientation=    -20.16617404    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75538280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47894452     iterations=    17 aa     0.587879        0.996282        -2.47115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25450289     iterations=     9 aa      1.51320        0.451572       -0.318051    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75538280     iterations=    13 aa     -2.23833       -0.444692       -0.666479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71938821     iterations=     9 aa     -1.46790         1.59058       -0.473602E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18932729     iterations=     5 aa      1.16908       -0.261468       -0.578253E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05837852     iterations=     8 aa     0.165967       -0.758032        0.288353    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11505350     iterations=     7 aa    -0.100148        -1.22968         2.36148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23288812     iterations=    10 aa     0.234257        -1.84561         1.55720    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26988775     iterations=    18 aa     -1.03090        0.231620E-01     2.09530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11505350     iterations=     5 aa      1.75285        -1.66074       -0.986020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71938821     iterations=     9 aa    -0.551032        -1.12778        -2.23294    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82253030     iterations=    11 aa     0.499981         2.31258        0.516019    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04396959     iterations=     7 aa    -0.682245         1.31904       -0.887626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52621043     iterations=     6 aa      2.14419       -0.300304        0.340712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71938821     iterations=    11 aa    -0.429421        -1.13099        -2.07569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25195043     iterations=    10 aa     -1.52547        0.323263        -1.62411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11505350     iterations=    10 aa    -0.621278       -0.802386         1.33620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75538280     iterations=    13 aa    -0.707174         1.06211         2.44077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75538280     iterations=    15 aa    -0.894634         1.02584         2.65632    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82253030     iterations=    14 aa      1.31603       -0.693746         3.26194    
guidesymopt> BEST orientation guidesym value     -20.82253030     for aa     0.4999809659         2.312580906        0.5160190851     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3581515     RMS=    0.7988241060E-02
guidesymcheck> mean and sd:         0.4670347488        0.4438609453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.5212643957        2.5212643957       -3.2012992337
guidesymcheck> mean and sd:         0.4677236855        0.4138423800 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.7178836221        3.4357672442       -3.5221317635
      18        1.7577313063        2.0758755082       -3.4846675179
guidesymcheck> suggest replacing atom       18 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67602 E=     -119.9258798331 steps=   69 RMS= 0.70040E-02                               t=     4077.0
guidesymcheck> suggest replacing atom       35 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67603 E=     -120.3688634421 steps=   57 RMS= 0.70043E-02                               t=     4077.1
guidesymcheck> new minimum improves the energy from     -120.3581515     to     -120.3688634    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67604 E=    -120.858792702892     steps=  109 RMS= 0.59940E-02 Markov E=    -120.368863442055     t=     4077.1
guidesymopt> initial guidesym value for identity orientation=    -20.10692416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96689993    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99655021     iterations=     9 aa      2.16052        -1.94591        -1.22117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37784865     iterations=     8 aa      1.42404        -1.59871       -0.455916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74666065     iterations=    13 aa     0.541315        -1.18907        0.428605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21760332     iterations=     8 aa      2.72731         1.03058       -0.485913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51481062     iterations=    26 aa      2.45080        -1.63259       -0.119492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89713965     iterations=    11 aa    -0.721870       -0.706722       -0.519602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52932119     iterations=    10 aa    -0.872229E-01    -2.24278        -2.27202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52932119     iterations=     8 aa      1.52699        0.364762        0.372970    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99655021     iterations=     8 aa      1.90092         1.39299       -0.216808    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96689993     iterations=    10 aa     0.365034E-01     1.05805         1.36911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70679055     iterations=    11 aa    -0.559110        0.553706        0.826883E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.99655021     iterations=    13 aa      1.90876         1.38311       -0.222018    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52932119     iterations=     6 aa      1.54891        0.197957        0.204055    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65577427     iterations=    17 aa     -1.75461        0.998366        0.223284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89713965     iterations=    12 aa     0.555734        -1.03216         1.81757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32852665     iterations=    12 aa     -1.25532        0.616017       -0.846666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52932119     iterations=    20 aa      1.55686       -0.662585E-01   -0.635642E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96689993     iterations=     9 aa      1.12057       -0.507814        -2.18993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52932119     iterations=    14 aa     0.845635E-01    -2.16510        -2.19295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37298956     iterations=     8 aa    -0.700485E-01   -0.730552        -1.92326    
guidesymopt> BEST orientation guidesym value     -20.99655021     for aa      1.900921483         1.392992970       -0.2168079125     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8587927     RMS=    0.5993969591E-02
guidesymcheck> mean and sd:         0.4617986385        0.3579960277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9402686676        1.9402686676       -3.1858652576
guidesymcheck> mean and sd:         0.4354588560        0.3202454432 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6525851782        3.5928538458       -3.1858652576
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67605 E=    -120.858910815371     steps=   73 RMS= 0.67057E-02 Markov E=    -120.858792702892     t=     4077.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67606 E=    -120.720239702209     steps=   85 RMS= 0.54394E-02 Markov E=    -120.858910815371     t=     4077.3
guidesymopt> initial guidesym value for identity orientation=    -20.18513473    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99913022    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51594657     iterations=     7 aa      1.96262       -0.555998         1.80615    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99913022     iterations=    18 aa      1.11558       -0.278390        -1.88897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60418853     iterations=    11 aa     -1.32994         1.80109       -0.166963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60204130     iterations=     9 aa      1.53636        -1.94953       -0.332081    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99913022     iterations=    35 aa     0.297297        0.956179        0.871318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60418853     iterations=     8 aa     -2.37889       -0.461208E-01    0.833425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79789746     iterations=    11 aa    -0.342153        0.864244       -0.782481    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99913022     iterations=    35 aa     0.486551        -2.34996         1.04590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93744886     iterations=    20 aa    -0.849862       -0.197042        -1.18243    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60418853     iterations=    10 aa      1.66747         2.16126        -1.32173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93744886     iterations=    18 aa    -0.582479       -0.576367       -0.143996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79789746     iterations=     9 aa      1.73177        -1.41983        0.935118E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99913022     iterations=    14 aa     -1.04396        -1.92815        0.317427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93744886     iterations=    11 aa     -1.15981         2.35886         1.05061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31172065     iterations=     9 aa     0.831425        -1.21160        -1.38019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93744886     iterations=     8 aa      1.25754         1.95835        0.144427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56158024     iterations=    14 aa     -1.22405         1.51696       -0.389596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33709916     iterations=     9 aa      2.27044         1.31568        0.268939E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11061228     iterations=     9 aa     0.129983        -1.98329        -1.39158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60418853     iterations=    13 aa      1.53502         2.21374        -1.29440    
guidesymopt> BEST orientation guidesym value     -20.99913022     for aa     0.4865509293        -2.349961191         1.045898610     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7202397     RMS=    0.5439403254E-02
guidesymcheck> mean and sd:         0.4432609488        0.3546173228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5234709718        1.5234709718       -3.4078218866
guidesymcheck> mean and sd:         0.4394518228        0.3765909033 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.0636306723        3.3984318890       -3.6610160401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67607 E=    -120.601276007009     steps=  129 RMS= 0.64616E-02 Markov E=    -120.720239702209     t=     4077.4
guidesymopt> initial guidesym value for identity orientation=    -20.17439477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73819513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56145325     iterations=    18 aa    -0.678165        -1.44179        -2.41084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33172732     iterations=     4 aa     -1.33962        -2.78132        0.203819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84812383     iterations=    13 aa     0.680129       -0.950086         2.44786    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89959717     iterations=    18 aa     0.795487        0.538956       -0.333451    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47767400     iterations=    15 aa      1.51712       -0.183315        -1.56437    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89959717     iterations=    10 aa      1.09602        -2.30353         1.24933    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27621137     iterations=    10 aa     -2.27965       -0.911928        -1.54834    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73819513     iterations=     9 aa      1.26814        -1.79886       -0.235820    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84812383     iterations=    15 aa    -0.913919       -0.182088        -1.23390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23592590     iterations=     7 aa    -0.706643E-01   -0.361905        -1.90018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46625340     iterations=     7 aa     -1.24880         1.42648        0.772544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64525484     iterations=    13 aa      1.61044       -0.950171         1.49575    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69399523     iterations=     8 aa     0.702446       -0.568903        0.268247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64525484     iterations=    10 aa     0.159139         1.50890       -0.212113    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89959717     iterations=    21 aa     0.603055        0.744248        0.209550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50149083     iterations=    13 aa     -2.58712       -0.688877       -0.483000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37908468     iterations=     7 aa    -0.314233        -2.77558        0.153313    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89959717     iterations=    31 aa      1.15417        -2.29082         1.26573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46625340     iterations=     9 aa     0.715410         1.75488       -0.768545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39998580     iterations=     7 aa      1.55019        0.251155       -0.736381    
guidesymopt> BEST orientation guidesym value     -20.89959717     for aa      1.096022035        -2.303529910         1.249325322     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6012760     RMS=    0.6461631791E-02
guidesymcheck> mean and sd:         0.4561891222        0.4270506136 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.9704909830        2.9704909830       -2.5973829604
guidesymcheck> mean and sd:         0.4517867601        0.3929113915 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.7796441694        2.6664879309       -3.2883827626
      18        2.0817335146        2.9396907368       -3.6558863818
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67608 E=     -119.0314938594 steps=   86 RMS= 0.79686E-02                               t=     4077.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67609 E=     -120.0108376568 steps=  141 RMS= 0.60265E-02                               t=     4077.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67610 E=    -120.011752183927     steps=  108 RMS= 0.71606E-02 Markov E=    -120.601276007009     t=     4077.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67611 E=    -119.957171935315     steps=   72 RMS= 0.59113E-02 Markov E=    -120.601276007009     t=     4077.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67612 E=    -120.727389946489     steps=   64 RMS= 0.79873E-02 Markov E=    -120.601276007009     t=     4077.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.22525652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42772757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66670590     iterations=    15 aa     -1.43573       -0.914553        0.896643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36917829     iterations=     7 aa    -0.534672        0.135163        -1.38876    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50563715     iterations=     7 aa      1.60779         1.19325        0.252986    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92348338     iterations=    24 aa     -2.37803         1.73095         1.39958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90003199     iterations=    13 aa      1.85993        -1.19539        0.188969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76490246     iterations=    12 aa     0.423002       -0.789891       -0.487236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76490246     iterations=    12 aa     0.678679       -0.573175        0.217935    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01293938     iterations=    15 aa    -0.183523        -2.28368        0.756459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50563715     iterations=     9 aa    -0.541649         2.39557         1.55053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92348338     iterations=     7 aa    -0.154624       -0.935222         1.11367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40313998     iterations=    22 aa      1.61545       -0.850596        -2.09803    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60810166     iterations=    10 aa    -0.618766         1.40726        0.639075    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66670590     iterations=    11 aa    -0.957211        -1.63461         1.56892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60810166     iterations=    11 aa    -0.464220         1.44927        0.473094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60810166     iterations=    13 aa    -0.177597         1.49517        0.165780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76490246     iterations=     9 aa     -2.18203        0.751440        0.512092    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58646263     iterations=     6 aa     0.715162        -1.21421        0.671606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76490246     iterations=    10 aa    -0.370406        -1.01553        -2.03196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76490246     iterations=     7 aa     0.653141       -0.600450        0.139394    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01293938     iterations=    17 aa     -1.14665        -1.86962        0.246642    
guidesymopt> BEST orientation guidesym value     -21.01293938     for aa     -1.146645785        -1.869616508        0.2466422529     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7273899     RMS=    0.7987344376E-02
guidesymcheck> mean and sd:         0.4637707536        0.4146669835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.5796681099        2.5796681099       -2.3763097163
guidesymcheck> mean and sd:         0.4305536202        0.3435977914 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9116742802        2.8391975983       -3.6544584101
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67613 E=    -120.250678505287     steps=   76 RMS= 0.66089E-02 Markov E=    -120.727389946489     t=     4077.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67614 E=    -120.151604096560     steps=  117 RMS= 0.59856E-02 Markov E=    -120.727389946489     t=     4077.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67615 E=    -119.080872200353     steps=  101 RMS= 0.78677E-02 Markov E=    -120.727389946489     t=     4077.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67616 E=    -120.196858936667     steps=   76 RMS= 0.78552E-02 Markov E=    -120.727389946489     t=     4077.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67617 E=    -118.779964259205     steps=   64 RMS= 0.73156E-02 Markov E=    -120.727389946489     t=     4078.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67618 E=    -120.812316680493     steps=  178 RMS= 0.79359E-02 Markov E=    -120.727389946489     t=     4078.1
guidesymopt> initial guidesym value for identity orientation=    -20.23071243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46986309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81738217     iterations=     8 aa    -0.807622        0.512418        0.346010    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46955205     iterations=     7 aa    -0.150792       -0.960208E-01     1.19252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42469711     iterations=    17 aa      1.21594        0.542562        -1.45953    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03382269     iterations=    14 aa    -0.435101         1.09767         2.09087    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03382269     iterations=    15 aa     0.737278        0.605743       -0.200997    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41526982     iterations=     7 aa      1.73892        -2.18605        0.806403E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58620565     iterations=     7 aa    -0.310693         1.44533        0.243536    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37331114     iterations=     9 aa    -0.432668         1.26890         1.55029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81228551     iterations=    10 aa     -1.30960        0.562530        -2.56928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41526982     iterations=    11 aa    -0.478835       -0.246302         3.02762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65948609     iterations=     9 aa      1.80178        -1.73999        -1.61787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41634507     iterations=     9 aa    -0.808744       -0.121166         2.35414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50178447     iterations=     8 aa    -0.660926        -2.73838       -0.992576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24699439     iterations=     5 aa     0.497773        0.405226         1.79558    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49560664     iterations=    17 aa     -1.44415       -0.836773        0.794188    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03382269     iterations=    24 aa     -2.21458       -0.481826       -0.643011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66740565     iterations=    17 aa     -1.55313         1.11995       -0.867791E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15745846     iterations=     6 aa      1.14305        0.456106        -1.83993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21387224     iterations=     8 aa     0.291284         1.65035        -1.53260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32043664     iterations=     8 aa      1.12578        -1.85812         2.03601    
guidesymopt> BEST orientation guidesym value     -21.03382269     for aa     -2.214580157       -0.4818256510       -0.6430110465     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8123167     RMS=    0.7935920072E-02
guidesymcheck> mean and sd:         0.4583073150        0.4159798835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.5055034472        2.5055034472       -2.7704153881
guidesymcheck> mean and sd:         0.4424273025        0.3885880662 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        2.2937649330        3.1239683724       -3.7023268295
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67619 E=    -120.875571762780     steps=  120 RMS= 0.64805E-02 Markov E=    -120.812316680493     t=     4078.2
guidesymopt> initial guidesym value for identity orientation=    -20.01664913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62793674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51393403     iterations=    16 aa     0.565921E-01   -0.960006        -1.26923    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59791794     iterations=    18 aa    -0.355164         1.16542         2.02199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28036374     iterations=    12 aa    -0.107095         2.10903        -1.94855    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47272795     iterations=    13 aa     -1.93661        0.281406        0.613741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26381283     iterations=     7 aa     -1.32460       -0.988328        -1.94406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52145368     iterations=     7 aa      2.31062        0.301076       -0.768790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96758286     iterations=    10 aa     -1.53166        0.344156         1.13509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31057738     iterations=    11 aa     0.525412        -1.69207        0.609801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47272795     iterations=    14 aa     -1.57919         1.07108        0.885850E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30321055     iterations=    17 aa      2.60508        -1.44789       -0.791339E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16308754     iterations=    11 aa     -1.33388        0.694430         1.50730    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34265965     iterations=    16 aa      1.36694         1.25968        -1.26461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60888489     iterations=    16 aa    -0.181735         2.41712         1.00120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47272795     iterations=    18 aa    -0.994038        -1.50124        -2.53920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11969914     iterations=    14 aa     -1.35238         1.01252        -1.40116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51393403     iterations=     8 aa     0.725911       -0.528896        0.370626    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46511611     iterations=    17 aa      1.96459        0.729641       -0.601196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16308754     iterations=    12 aa      1.63672        -1.08294         1.10790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60888489     iterations=    20 aa    -0.789629       -0.499461       -0.219956    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56333371     iterations=    26 aa     -1.92350        -1.40196       -0.255280E-02
guidesymopt> BEST orientation guidesym value     -20.62793674     for aa    -0.8892439166        -2.391168238        -1.052916048     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8755718     RMS=    0.6480516475E-02
guidesymcheck> mean and sd:         0.5050897876        0.3725200874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0703121439        2.0703121439       -2.1981070350
guidesymcheck> mean and sd:         0.4985649776        0.3671596075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.8519437051        3.9222558491       -2.1981070350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67620 E=    -120.949190885183     steps=   83 RMS= 0.61417E-02 Markov E=    -120.875571762780     t=     4078.3
guidesymopt> initial guidesym value for identity orientation=    -20.01514100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78028311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18389911     iterations=     8 aa     0.830960        0.872695       -0.672594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50176263     iterations=     6 aa     -2.07499       -0.970139       -0.119745    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61940621     iterations=    21 aa    -0.899402       -0.470243       -0.612272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00088397     iterations=    14 aa     -1.60516        -2.09492        0.963752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68608441     iterations=    19 aa     -1.15960         3.12674        -1.28306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67785871     iterations=    23 aa      1.37497       -0.573886         2.68559    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13775811     iterations=     7 aa     -2.92512        0.501642E-01   -0.356689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67785871     iterations=    14 aa     -1.06008       -0.404977        -1.53894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67785871     iterations=    22 aa     0.256745        -1.03915         1.08611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10670346     iterations=    17 aa     -2.86264        0.725807       -0.112841E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67785871     iterations=    16 aa     -1.06188       -0.402510        -1.54354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59254033     iterations=    12 aa     -2.17328       -0.172286         1.02425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42526525     iterations=    14 aa    -0.787886       -0.963558        -2.39293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41739508     iterations=    21 aa      1.16296         1.71570         2.65677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11707707     iterations=    14 aa    -0.477301       -0.178414       -0.158110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42526525     iterations=    17 aa     -2.44760       -0.828643         1.24060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30388799     iterations=    12 aa     -1.30671        -2.88283       -0.245175    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30388799     iterations=     7 aa      2.94765        0.525307        0.904277E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57912060     iterations=    17 aa      1.33689         2.32412        -1.47798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.78028311     iterations=    14 aa    -0.841049        0.313760        0.900549    
guidesymopt> BEST orientation guidesym value     -20.78028311     for aa      2.441643083        0.8909323029         1.113486713     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9491909     RMS=    0.6141741099E-02
guidesymcheck> mean and sd:         0.4746647745        0.3575505198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7928250387        1.7928250387       -2.3513277743
guidesymcheck> mean and sd:         0.4670557102        0.3665099906 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.6087235147        3.4015485534       -2.3513277743
      35        2.1180560290        2.7298441600       -3.7904105647
guidesymcheck> suggest replacing atom       35 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67621 E=     -120.9372721445 steps=   58 RMS= 0.60731E-02                               t=     4078.3
guidesymcheck> suggest replacing atom       45 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67622 E=     -120.6417957518 steps=   73 RMS= 0.63929E-02                               t=     4078.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67623 E=    -119.940677742133     steps=  106 RMS= 0.67129E-02 Markov E=    -120.949190885183     t=     4078.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67624 E=    -120.915834067853     steps=   65 RMS= 0.74181E-02 Markov E=    -120.949190885183     t=     4078.5
guidesymopt> initial guidesym value for identity orientation=    -19.96244388    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76206648    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76206648     iterations=    16 aa      1.16316         3.04797         1.32116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25643209     iterations=     8 aa     -2.15997        0.216246        -2.16192    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97828442     iterations=     9 aa      1.17816        -2.29840        -1.34671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27038265     iterations=    12 aa     -1.29813       -0.774128        0.519519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24981809     iterations=    13 aa      1.07903        -1.18190       -0.998457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13074213     iterations=     9 aa      2.17209        -2.01511       -0.107723    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.76206648     iterations=     6 aa    -0.917957        0.116152         1.32708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24981809     iterations=     9 aa      1.52106       -0.224282E-01    0.297501    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68150950     iterations=    12 aa     -1.10147        0.939234E-01    -1.89806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68150950     iterations=    17 aa     0.224779        -1.01489         1.54026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13740505     iterations=    11 aa     0.576590         1.48410        -1.61686    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.76206648     iterations=    13 aa      2.47960        0.500243        0.988741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23639048     iterations=     7 aa     -2.26467       -0.707637        -1.88717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67204651     iterations=    21 aa      1.31605        0.569639         1.98463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68150950     iterations=    11 aa     0.629650       -0.985758         2.16423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46440018     iterations=     9 aa     0.711026        -1.00578        -2.77693    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76206648     iterations=    19 aa    -0.962772       -0.283186E-01     1.61331    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37213250     iterations=    12 aa     -1.44892         1.30040        0.336269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68150950     iterations=    18 aa      1.33717         1.76264       -0.329924E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25643209     iterations=     9 aa     -1.00330        -1.28462       -0.790977    
guidesymopt> BEST orientation guidesym value     -20.76206648     for aa      2.457659085        0.8322914334         1.082533262     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9158341     RMS=    0.7418097455E-02
guidesymcheck> mean and sd:         0.4725919912        0.3630860190 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0522122435        2.0522122435       -2.0617434431
guidesymcheck> mean and sd:         0.4715749947        0.3814825094 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.8919810235        2.3921430763       -3.7308620806
      45        2.2023287867        4.2545410302       -2.0617434431
guidesymcheck> suggest replacing atom       45 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67625 E=     -120.9185556695 steps=   95 RMS= 0.60763E-02                               t=     4078.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67626 E=     -120.9159081079 steps=   54 RMS= 0.75838E-02                               t=     4078.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67627 E=    -119.786753200641     steps=   90 RMS= 0.60898E-02 Markov E=    -120.915834067853     t=     4078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67628 E=    -119.426834887451     steps=   78 RMS= 0.63922E-02 Markov E=    -120.915834067853     t=     4078.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67629 E=    -120.476088714125     steps=  124 RMS= 0.73587E-02 Markov E=    -120.915834067853     t=     4078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67630 E=    -120.435797758376     steps=   78 RMS= 0.69928E-02 Markov E=    -120.915834067853     t=     4078.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67631 E=    -119.914999842480     steps=   92 RMS= 0.79284E-02 Markov E=    -120.915834067853     t=     4078.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67632 E=    -120.514963281305     steps=  138 RMS= 0.58961E-02 Markov E=    -120.915834067853     t=     4079.0
guidesymopt> initial guidesym value for identity orientation=    -19.85137832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10313354    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71371440     iterations=    15 aa     -1.37368        -2.28241        -1.17542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45011994     iterations=     8 aa    -0.365524        -1.40090        -1.90682    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71371440     iterations=     8 aa    -0.974247       -0.609988E-01     1.64327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45011994     iterations=    13 aa    -0.931217        -1.38102        -2.42780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12147848     iterations=    10 aa      1.62505        0.239121       -0.313095E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12231015     iterations=     7 aa      1.50539        0.648401         2.30389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27430471     iterations=     6 aa      1.26503        0.156877        -1.39718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10313354     iterations=    19 aa      1.64241       -0.441406        -1.47077    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71371440     iterations=     9 aa      2.39820       -0.179200        0.748882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56004721     iterations=    17 aa      1.86972         1.24333       -0.268581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01705873     iterations=    18 aa     0.158812E-01    0.243487        -2.89499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45011994     iterations=    16 aa    -0.776795         1.83693       -0.600676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45011994     iterations=    25 aa     -1.75710        0.869387        0.334624    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71371440     iterations=     6 aa    -0.972851       -0.548638E-01     1.63193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26110478     iterations=    20 aa      1.01283        -1.06426        0.805751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56004721     iterations=    16 aa      2.17369        -1.71555        -1.35122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91576803     iterations=    10 aa     0.707522       -0.250192       -0.435718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12147848     iterations=    10 aa      1.43904        -1.06786        -1.20229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45011994     iterations=    11 aa      1.30887        0.785429         2.12883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45011994     iterations=    12 aa     -1.03851        -1.36296        -2.51073    
guidesymopt> BEST orientation guidesym value     -20.71371440     for aa    -0.9728505463       -0.5486375701E-01     1.631928868     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5149633     RMS=    0.5896104567E-02
guidesymcheck> mean and sd:         0.4793832683        0.3668914023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.8796049914        1.8796049914       -3.5794644700
guidesymcheck> mean and sd:         0.4831646580        0.3612204845 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67633 E=    -120.051576260286     steps=  120 RMS= 0.50324E-02 Markov E=    -120.514963281305     t=     4079.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67634 E=    -121.171619038147     steps=   77 RMS= 0.67268E-02 Markov E=    -120.514963281305     t=     4079.1
guidesymopt> initial guidesym value for identity orientation=    -19.98157509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57609658    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66849776     iterations=    11 aa     -2.11458       -0.654226         1.28568    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19257370     iterations=     9 aa    -0.804826         1.65832        -2.10495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39146873     iterations=     7 aa      1.14628         1.55101        -1.25714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26366969     iterations=    17 aa     -1.31315         1.23207         1.43348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60956950     iterations=    12 aa    -0.841867       -0.448651       -0.761231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12236724     iterations=     7 aa     0.232878        0.266282       -0.425481    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78505105     iterations=     9 aa     0.649526E-01    -2.38462       -0.749587    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55978878     iterations=    16 aa      1.06811        0.389823       -0.822024    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27242942     iterations=     9 aa      1.50002        0.153626        0.541567    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06046431     iterations=     9 aa     -2.21698        -1.33627       -0.393496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09331948     iterations=    15 aa      1.66237        0.367333        0.519655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19257370     iterations=    10 aa      1.69714        0.330516       -0.483922E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26366969     iterations=    14 aa     -1.56747         1.05040         1.65712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42942573     iterations=    13 aa    -0.809601        -2.15109        0.811378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39146873     iterations=    19 aa    -0.723578         1.59258        0.259617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66849776     iterations=    17 aa      1.25317       -0.139791         1.08665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43955894     iterations=     9 aa    -0.516860        -2.16704        0.878308    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60956950     iterations=    21 aa      1.36586         1.74085        0.511015E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97876620     iterations=    13 aa     0.183278       -0.238050         1.58021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09805328     iterations=    12 aa    -0.213935        0.428841         3.08682    
guidesymopt> BEST orientation guidesym value     -20.78505105     for aa     0.6495257704E-01    -2.384620554       -0.7495874122     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1716190     RMS=    0.6726826951E-02
guidesymcheck> mean and sd:         0.4607991429        0.3191470653 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4685256710        0.3378762937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.8624441032        2.2959924214       -3.7646893603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67635 E=    -119.560295253511     steps=  106 RMS= 0.74005E-02 Markov E=    -121.171619038147     t=     4079.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67636 E=    -119.491790731342     steps=  121 RMS= 0.65148E-02 Markov E=    -121.171619038147     t=     4079.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67637 E=    -120.769078429588     steps=   70 RMS= 0.72566E-02 Markov E=    -121.171619038147     t=     4079.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67638 E=    -121.171190477278     steps=   74 RMS= 0.67919E-02 Markov E=    -121.171619038147     t=     4079.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67639 E=    -119.533773116590     steps=   82 RMS= 0.66623E-02 Markov E=    -121.171190477278     t=     4079.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67640 E=    -120.880307660000     steps=   82 RMS= 0.76150E-02 Markov E=    -121.171190477278     t=     4079.5
guidesymopt> initial guidesym value for identity orientation=    -20.18702696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88230907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51602843     iterations=    12 aa     -1.22666        -1.02893        -1.39703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61869065     iterations=    12 aa     -1.04458        -2.12767        0.572559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72449115     iterations=    12 aa     -1.65247        -2.12793         1.76071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16124323     iterations=     7 aa    -0.911565        -1.78702         1.10022    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88230907     iterations=    11 aa      1.14202        -1.96813       -0.245205    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40329628     iterations=    18 aa    -0.101179        -1.78964         1.99093    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25919878     iterations=    13 aa      2.12279       -0.992703         1.94059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.88230907     iterations=    12 aa      2.14464         1.79833         1.31179    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88230907     iterations=     7 aa     0.195401        0.997413        -1.76181    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52402995     iterations=     7 aa     0.780724        -1.14400        0.595867    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70215816     iterations=     7 aa    -0.204977E-01     1.12741         1.56849    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87941391     iterations=    11 aa      2.13790        -1.51648        -1.26719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79857079     iterations=    15 aa    -0.536825       -0.835314       -0.465821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43340839     iterations=    10 aa    -0.207420E-01     3.03715       -0.525176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45609264     iterations=    15 aa     -1.49869         2.28924       -0.411979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67104217     iterations=     7 aa     0.781855        0.415000       -0.806163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51602843     iterations=    16 aa      1.28933       -0.987429         1.48045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59087095     iterations=    14 aa      1.68220        -1.33856       -0.224616    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37123015     iterations=    14 aa     0.796137        -1.90913         1.87946    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87941391     iterations=    11 aa     -1.03552        0.236067        -1.68711    
guidesymopt> BEST orientation guidesym value     -20.88230907     for aa      2.144637840         1.798325861         1.311788419     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8803077     RMS=    0.7615042509E-02
guidesymcheck> mean and sd:         0.4604498823        0.3119138710 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4813171167        0.3572195234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.1128960749        2.9677634911       -3.8148911270
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67641 E=    -120.672379384418     steps=   71 RMS= 0.71142E-02 Markov E=    -120.880307660000     t=     4079.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67642 E=    -119.881466334463     steps=   73 RMS= 0.68711E-02 Markov E=    -120.880307660000     t=     4079.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67643 E=    -120.254335475456     steps=   73 RMS= 0.65804E-02 Markov E=    -120.880307660000     t=     4079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67644 E=    -120.168245114108     steps=   78 RMS= 0.78802E-02 Markov E=    -120.880307660000     t=     4079.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67645 E=    -120.929207513989     steps=  116 RMS= 0.59773E-02 Markov E=    -120.880307660000     t=     4079.8
guidesymopt> initial guidesym value for identity orientation=    -20.21395177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72670865    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16353155     iterations=    22 aa     -2.16428        -1.91142        -1.35765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52239629     iterations=     6 aa    -0.542270         2.81525       -0.512533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32803779     iterations=    24 aa     -2.64909         1.35792        0.611973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65670300     iterations=    13 aa     0.893222        -1.11575        0.737438    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16353155     iterations=     8 aa    -0.861022        0.295344        0.856680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32803779     iterations=    11 aa    -0.269769       -0.337840       -0.885644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82236343     iterations=     8 aa      1.08843         2.24952        -1.50972    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72670865     iterations=    14 aa    -0.361216         1.27305         2.53655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66470629     iterations=     6 aa    -0.138222         1.55381        0.350072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36097181     iterations=     9 aa     -1.32299        -1.43573         2.13086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51228304     iterations=     6 aa     0.862221        -1.59976        0.466495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.93343486     iterations=    11 aa     -1.26415        -1.73875        0.155490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72670865     iterations=    10 aa    -0.146027        -2.45810         1.11710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72670865     iterations=    12 aa      1.16494        -2.53489         1.43727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87600341     iterations=    19 aa      1.08850        0.328503         1.93220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93343486     iterations=    12 aa    -0.690587         1.12310         2.34527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84768282     iterations=    17 aa     -1.04330        -1.67237         1.68814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82236343     iterations=     9 aa     -1.28303         1.59464       -0.288802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82236343     iterations=    13 aa      1.10532         1.06967         2.46498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87600341     iterations=    16 aa     -2.15596        0.629144        0.535560    
guidesymopt> BEST orientation guidesym value     -21.16353155     for aa    -0.8610217976        0.2953437574        0.8566799256     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9292075     RMS=    0.5977251081E-02
guidesymcheck> mean and sd:         0.4298922971        0.3166015303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4537140278        1.4537140278       -3.3267840637
guidesymcheck> mean and sd:         0.4568857452        0.3920872518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.2973701104        3.0372410293       -3.8624298027
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67646 E=    -119.959789501061     steps=  128 RMS= 0.41795E-02 Markov E=    -120.929207513989     t=     4079.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67647 E=    -118.960976049606     steps=  123 RMS= 0.75044E-02 Markov E=    -120.929207513989     t=     4080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67648 E=    -119.483403786114     steps=   67 RMS= 0.66226E-02 Markov E=    -120.929207513989     t=     4080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67649 E=    -120.281894639503     steps=   78 RMS= 0.71374E-02 Markov E=    -120.929207513989     t=     4080.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67650 E=    -119.802745823442     steps=   74 RMS= 0.62636E-02 Markov E=    -120.929207513989     t=     4080.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67651 E=    -120.928984706573     steps=   89 RMS= 0.60937E-02 Markov E=    -120.929207513989     t=     4080.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67652 E=    -120.929052159504     steps=   47 RMS= 0.54891E-02 Markov E=    -120.928984706573     t=     4080.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67653 E=    -120.904658093271     steps=   70 RMS= 0.55328E-02 Markov E=    -120.929052159504     t=     4080.2
guidesymopt> initial guidesym value for identity orientation=    -20.07976409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53261594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10769609     iterations=     8 aa     -2.68915       -0.414122E-01    0.287016    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61514964     iterations=    20 aa    -0.605855        -1.09213        -2.44487    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11847029     iterations=     7 aa     -1.59229       -0.394062         1.88557    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88475208     iterations=    13 aa      2.17351         1.59770         1.22149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37326156     iterations=    11 aa     -1.84252       -0.741347        -1.74597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61514964     iterations=    14 aa    -0.997680        -1.03104        -2.87665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37326156     iterations=    11 aa      1.65066        0.771150        -1.76506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63030533     iterations=    19 aa    -0.758697        -2.98194         1.76268    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25891117     iterations=     9 aa    -0.126959        -1.85271         1.99929    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88475208     iterations=    15 aa      1.95811         2.02066         1.30283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79856415     iterations=    11 aa     0.195203       -0.997094         1.34851    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88475208     iterations=    13 aa     0.931845        -2.11949       -0.452759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06373916     iterations=     8 aa     -1.58467        0.194886        0.891366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53261594     iterations=     6 aa     -1.98513        -1.27140       -0.180880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37326156     iterations=    11 aa    -0.458036         1.45833        0.462272    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37326156     iterations=    25 aa     -1.24735         1.10282         1.30607    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25891117     iterations=    10 aa     -1.33034        0.880452        -1.27471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37326156     iterations=    11 aa      1.24379         1.11995        -1.33886    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88475208     iterations=    12 aa      2.22705       -0.637851        0.459508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73541103     iterations=    20 aa     -2.13890       -0.585980       -0.628881    
guidesymopt> BEST orientation guidesym value     -20.88475208     for aa      2.173514042         1.597702224         1.221486586     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9046581     RMS=    0.5532848863E-02
guidesymcheck> mean and sd:         0.3943643695        0.2539760023 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4073267189        0.2768277682 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67654 E=    -120.921416209893     steps=  118 RMS= 0.74185E-02 Markov E=    -120.904658093271     t=     4080.3
guidesymopt> initial guidesym value for identity orientation=    -20.06145509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12379643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20460758     iterations=     9 aa      2.02875        -1.69573         1.04359    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77468543     iterations=    19 aa     -2.96786         1.21357         1.37781    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79060726     iterations=    20 aa     -2.15990       -0.403415       -0.755241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66900101     iterations=    11 aa     -1.52931        -2.23714        -1.32226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43195918     iterations=     9 aa      1.12285       -0.301195        0.541372    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18509453     iterations=    26 aa     -3.15012        0.753999       -0.291011    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66900101     iterations=    17 aa    -0.695139        0.596825        0.620668E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18329728     iterations=    14 aa    -0.345971        -2.82928        0.423225E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43203109     iterations=     9 aa      1.38441        0.984114         2.14637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43195918     iterations=     9 aa      1.13271        0.937419         2.16813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77468543     iterations=    14 aa      1.78309        -2.32476        -1.37011    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43195918     iterations=     8 aa     0.712854       -0.924375       -0.614359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12258900     iterations=     9 aa    -0.766309        0.180991         1.85312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66900101     iterations=     9 aa    -0.787705        0.478482        0.365881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31780729     iterations=     8 aa    -0.325406         1.99849        -1.75987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31780729     iterations=    15 aa     0.287651         2.16068         2.35989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20460758     iterations=    12 aa     0.516005E-01    -2.35778        0.324860    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79060726     iterations=    29 aa      1.18257       -0.102005        -1.64063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77468543     iterations=    14 aa    -0.864299       -0.279250       -0.841405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66900101     iterations=    10 aa     -1.03232       -0.178050         1.68240    
guidesymopt> BEST orientation guidesym value     -20.79060726     for aa     -2.159901502       -0.4034151831       -0.7552413288     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9214162     RMS=    0.7418504590E-02
guidesymcheck> mean and sd:         0.4802915366        0.4083376089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.6797560222        2.6797560222       -3.4709497696
guidesymcheck> mean and sd:         0.4815852512        0.3600802154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9704007767        4.6501567989       -3.4709497696
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67655 E=    -120.878095460956     steps=   89 RMS= 0.64526E-02 Markov E=    -120.921416209893     t=     4080.4
guidesymopt> initial guidesym value for identity orientation=    -20.33105282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92607999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27845509     iterations=     6 aa    -0.419593        0.175881         2.53803    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38841003     iterations=    11 aa     -1.50427         1.00232        0.135075    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14971749     iterations=     6 aa    -0.656348         1.81293         2.00478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17714100     iterations=     7 aa    -0.535616       -0.824643       -0.718012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13128657     iterations=     7 aa     0.168493         1.82163        -2.27479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27845509     iterations=     7 aa     0.468910        0.485027E-01    -2.67833    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38841003     iterations=     7 aa     0.390345        -1.35523        -1.02067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69207474     iterations=     8 aa      1.36506        -1.75829       -0.222437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38841003     iterations=    11 aa    -0.783646         1.67856       -0.637618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20619625     iterations=    11 aa    -0.356950        -1.37127       -0.815732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69207474     iterations=     7 aa    -0.553918        0.749721       -0.418576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13128657     iterations=    11 aa     -1.29023       -0.651743         1.17300    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58262476     iterations=    13 aa      1.64258         1.61709       -0.238041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68237961     iterations=    21 aa     0.530103       -0.714716       -0.279811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36157716     iterations=    15 aa    -0.949440E-02   -0.137999        -2.15367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17714100     iterations=    10 aa    -0.564389       -0.810207       -0.777444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61257096     iterations=     8 aa     0.137918       -0.956890         1.67940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69207474     iterations=     8 aa      2.23885       -0.422451        0.566451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26984490     iterations=     7 aa     -1.21607         1.21295        -1.54100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10742591     iterations=     8 aa    -0.549913         1.31137       -0.387174    
guidesymopt> BEST orientation guidesym value     -20.92607999     for aa      2.271907874        -1.759191736         1.468388423     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8780955     RMS=    0.6452621472E-02
guidesymcheck> mean and sd:         0.4633399397        0.3385607064 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9824525038        1.9824525038       -3.1055444900
guidesymcheck> mean and sd:         0.4321650394        0.2528025537 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67656 E=    -120.933587514026     steps=   73 RMS= 0.75486E-02 Markov E=    -120.878095460956     t=     4080.5
guidesymopt> initial guidesym value for identity orientation=    -20.09538028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21753266    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18978016     iterations=    14 aa     -1.93542        0.528721        -1.75970    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53058318     iterations=    22 aa      1.03042         2.00784        0.370497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45685395     iterations=     9 aa      2.06387        -2.03809        0.841988    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28569586     iterations=    17 aa     -1.48720       -0.928121         1.15521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18978016     iterations=     9 aa     -1.93351        0.498035        -1.74167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19018734     iterations=     8 aa     0.744932         1.68364         1.43820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28569586     iterations=     5 aa     -1.35321        -1.22909         1.40958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28569586     iterations=    12 aa      1.38905       -0.648948       -0.368160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14124012     iterations=    14 aa     -1.32062        0.401645       -0.725931E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19018734     iterations=    25 aa    -0.605182         1.97027        -2.15679    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57534252     iterations=    11 aa    -0.432449        -1.61112       -0.392576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13339324     iterations=    11 aa     -1.30887        0.396236        0.475002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28569586     iterations=    14 aa    -0.919470         1.51728        -1.23478    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01712932     iterations=    10 aa     -2.39917        0.298595        -1.01477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65595492     iterations=    14 aa     -2.01468         1.04240        0.315313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23779292     iterations=     6 aa     -1.66488       -0.686384         2.11313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57534252     iterations=     9 aa     0.738408        -1.53047        0.685094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57534252     iterations=    15 aa    -0.513894         1.42413        0.563974    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28569586     iterations=     8 aa      1.23735       -0.959894       -0.720412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13339324     iterations=     6 aa     -1.37554       -0.918749         1.89532    
guidesymopt> BEST orientation guidesym value     -21.01712932     for aa     -2.399173800        0.2985954599        -1.014769113     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9335875     RMS=    0.7548612598E-02
guidesymcheck> mean and sd:         0.4667049930        0.4540943008 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        2.0004925036        2.0004925036       -3.4072146209
guidesymcheck> mean and sd:         0.4452737007        0.4479532777 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        2.0288182694        2.9979485031       -3.1780320102
      18        2.3152284270        4.3157209306       -3.4072146209
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67657 E=     -120.9336415661 steps=   71 RMS= 0.77051E-02                               t=     4080.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67658 E=     -119.7175309056 steps=   57 RMS= 0.78890E-02                               t=     4080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67659 E=    -119.519449156534     steps=   87 RMS= 0.67158E-02 Markov E=    -120.933587514026     t=     4080.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67660 E=    -119.709378407810     steps=   99 RMS= 0.70722E-02 Markov E=    -120.933587514026     t=     4080.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67661 E=    -120.877404237601     steps=   94 RMS= 0.68319E-02 Markov E=    -120.933587514026     t=     4080.7
guidesymopt> initial guidesym value for identity orientation=    -19.99425995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20998092    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20998092     iterations=    10 aa     -2.33386       -0.257997       -0.803414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65955267     iterations=    18 aa      2.34664        0.934895         1.15679    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47279513     iterations=    15 aa     -1.21383        -2.09496        0.678586    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51531097     iterations=    16 aa     -1.04456        0.756703        -2.86567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26963159     iterations=    12 aa      1.57642       -0.970600         1.48645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28073012     iterations=    16 aa     -1.83689        -1.63223       -0.612152    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20998092     iterations=    14 aa      1.62398        -2.10303         1.29439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12618256     iterations=     9 aa    -0.244760        -2.17376         2.11005    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14500213     iterations=     8 aa    -0.636333E-01   -0.135264        -2.84727    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26963159     iterations=     7 aa      1.84146       -0.684314         1.74530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14500213     iterations=     9 aa     -2.58916         1.58895        0.547335E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47279513     iterations=    13 aa     0.841537       -0.292128        -1.28741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54184149     iterations=     9 aa     -2.40196       -0.525120        0.992207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27005221     iterations=    12 aa    -0.198932        0.919597E-01    -1.21643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51531097     iterations=    12 aa     -1.03913        0.276518        -2.23049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07959183     iterations=    11 aa    -0.376887         1.79117         1.77710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15105238     iterations=    10 aa      1.96998        -1.39350        -1.88837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65955267     iterations=    13 aa      1.04744        -1.97382       -0.337685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61575270     iterations=    14 aa    -0.399051        -1.16905        -1.57349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61575270     iterations=     7 aa      1.28789        0.127133E-01     1.80777    
guidesymopt> BEST orientation guidesym value     -21.20998092     for aa      1.623980712        -2.103033314         1.294391738     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8774042     RMS=    0.6831864502E-02
guidesymcheck> mean and sd:         0.4010177073        0.3680796527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5542073974        1.5542073974       -3.4483366277
guidesymcheck> mean and sd:         0.3753447480        0.3188715135 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67662 E=    -119.818626667788     steps=  140 RMS= 0.62741E-02 Markov E=    -120.877404237601     t=     4080.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67663 E=    -121.079738212639     steps=  106 RMS= 0.78264E-02 Markov E=    -120.877404237601     t=     4080.9
guidesymopt> initial guidesym value for identity orientation=    -20.04360281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06975971    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06975971     iterations=    13 aa     -1.71217        -1.43694       -0.162515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34046328     iterations=    10 aa      2.70347        0.914184       -0.165238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24639484     iterations=    13 aa     -1.77738        0.958957         1.87927    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68410544     iterations=    15 aa     0.481732        -1.55450        0.400093    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06975971     iterations=    12 aa     -1.13885        -1.92695        0.207016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06975971     iterations=    15 aa     0.967243        0.163109        -1.25878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67915195     iterations=     8 aa     0.617522         1.03734        -2.35694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67915195     iterations=     6 aa    -0.393122        -2.38834       -0.949975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60390584     iterations=    10 aa      2.04946        0.753081        0.956331    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68410544     iterations=    13 aa     0.229736        -1.59855        0.156914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47307403     iterations=    12 aa     0.123049       -0.948818        -1.30387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34046328     iterations=    11 aa      2.86952        0.264542       -0.257685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58047264     iterations=    14 aa     -1.57321       -0.314378        0.540645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11298605     iterations=    13 aa     0.783371        0.392415         1.46553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64554739     iterations=    12 aa    -0.382188        -1.01340        -1.66008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58047264     iterations=    17 aa      1.53452       -0.301061       -0.701886E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64554739     iterations=     7 aa     0.200147       -0.945772       -0.623796    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16237722     iterations=    12 aa     -1.59512       -0.548724        -1.06203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26809043     iterations=     9 aa    -0.125739        0.687558         3.05348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77492480     iterations=    12 aa    -0.480173       -0.924375        0.342468    
guidesymopt> BEST orientation guidesym value     -21.06975971     for aa     -1.138849624        -1.926954094        0.2070158225     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0797382     RMS=    0.7826390610E-02
guidesymcheck> mean and sd:         0.4561641529        0.4035369502 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7042133641        1.7042133641       -3.3465759300
guidesymcheck> mean and sd:         0.4617229213        0.4531364475 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      18        1.8224253808        3.5266387450       -3.3465759300
      44        2.0007631994        2.0525459315       -3.5472925134
      12        2.0190899990        3.0858030564       -3.2834931283
guidesymcheck> suggest replacing atom       12 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67664 E=     -120.7980586369 steps=  134 RMS= 0.68083E-02                               t=     4081.0
guidesymcheck> suggest replacing atom       18 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67665 E=     -121.0803150990 steps=   86 RMS= 0.74399E-02                               t=     4081.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67666 E=    -121.014255498639     steps=   78 RMS= 0.72036E-02 Markov E=    -121.079738212639     t=     4081.1
guidesymopt> initial guidesym value for identity orientation=    -20.01770998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09635354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53260070     iterations=    12 aa     0.251692        -1.92081        -1.89501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70239720     iterations=    10 aa     -1.17009        0.611486E-01    -1.67738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27668110     iterations=     8 aa      2.88261       -0.401994       -0.333133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60443022     iterations=    16 aa    -0.559329       -0.980747        -1.94675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69125077     iterations=    15 aa     0.413456E-01     1.01293        -1.47193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07682683     iterations=     6 aa     0.403622E-01    -1.24561        -2.88390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60443022     iterations=    16 aa      1.16429        0.185907         2.14813    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09635354     iterations=    10 aa      1.06113       -0.256800        -1.98257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58493629     iterations=    16 aa      1.26873        -1.64673       -0.585876    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09635354     iterations=    15 aa      1.00747        0.170353E-01    -1.52402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58493629     iterations=    12 aa      1.16485         2.39014         1.65587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53260070     iterations=    11 aa     -1.15969         1.22522       -0.981914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53260070     iterations=    11 aa     -1.21826         1.14283       -0.892883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12928868     iterations=    10 aa    -0.291226        -1.88077        0.780208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60443022     iterations=    16 aa    -0.449853         2.18287       -0.382472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27668110     iterations=    19 aa    -0.386611         2.92815        0.395105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53260070     iterations=     9 aa     0.749125        -1.58845        -1.47136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56453335     iterations=    10 aa    -0.132153        -1.62806       -0.167024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53260070     iterations=    12 aa      1.46731        0.715487        0.982164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58493629     iterations=    10 aa    -0.872037        -1.25753         2.42515    
guidesymopt> BEST orientation guidesym value     -21.09635354     for aa      1.061130029       -0.2567998389        -1.982571721     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0142555     RMS=    0.7203645507E-02
guidesymcheck> mean and sd:         0.4548267212        0.4432756918 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.8983557927        1.8983557927       -3.4737038750
      12        2.0816807647        2.0816807647       -3.3015933547
guidesymcheck> suggest replacing atom       12 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67667 E=     -120.4322720371 steps=   92 RMS= 0.67481E-02                               t=     4081.2
guidesymcheck> suggest replacing atom       44 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67668 E=     -120.4550273660 steps=   53 RMS= 0.69668E-02                               t=     4081.2
guidesymcheck> mean and sd:         0.4367921454        0.3909723980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.8339897780        3.5342794235       -3.1960818014
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67669 E=    -120.101759022409     steps=   83 RMS= 0.76150E-02 Markov E=    -121.014255498639     t=     4081.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67670 E=    -119.090478125466     steps=  141 RMS= 0.72778E-02 Markov E=    -121.014255498639     t=     4081.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67671 E=    -120.574559033872     steps=   63 RMS= 0.79005E-02 Markov E=    -121.014255498639     t=     4081.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67672 E=    -119.764915046357     steps=   70 RMS= 0.53074E-02 Markov E=    -121.014255498639     t=     4081.4
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67673 E=    -120.721447147348     steps=   66 RMS= 0.52921E-02 Markov E=    -121.014255498639     t=     4081.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67674 E=    -119.590692001599     steps=  106 RMS= 0.61150E-02 Markov E=    -121.014255498639     t=     4081.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67675 E=    -120.462451940553     steps=   92 RMS= 0.70274E-02 Markov E=    -121.014255498639     t=     4081.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67676 E=    -120.254474983037     steps=  120 RMS= 0.67767E-02 Markov E=    -121.014255498639     t=     4081.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67677 E=    -119.256369466230     steps=  125 RMS= 0.64837E-02 Markov E=    -121.014255498639     t=     4081.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67678 E=    -118.422681636482     steps=  112 RMS= 0.77355E-02 Markov E=    -121.014255498639     t=     4081.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67679 E=    -120.162553260056     steps=   60 RMS= 0.40408E-02 Markov E=    -121.014255498639     t=     4081.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67680 E=    -120.336992021956     steps=   68 RMS= 0.44560E-02 Markov E=    -121.014255498639     t=     4081.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67681 E=    -120.876917922318     steps=   80 RMS= 0.63266E-02 Markov E=    -121.014255498639     t=     4081.9
guidesymopt> initial guidesym value for identity orientation=    -20.17156761    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.53065070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76383403     iterations=    10 aa    -0.655040         2.35359         1.12363    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83207123     iterations=    10 aa    -0.863945        0.392775        0.757821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76383403     iterations=     7 aa     -1.10083        0.201166        -1.74055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77144022     iterations=    13 aa     0.520817         2.22361        0.792481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62044033     iterations=     9 aa     -1.00059         2.00382       -0.335844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52219563     iterations=    10 aa      1.57982        0.710502         1.15581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31675665     iterations=     7 aa      1.34996        -1.37381        -2.00569    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52219563     iterations=    16 aa      1.33526       -0.911226       -0.407033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77144022     iterations=    10 aa    -0.468859       -0.892247        0.843219    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59864854     iterations=    13 aa     -1.98137         1.01343        0.574075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60767671     iterations=    12 aa    -0.103950         1.72472        0.125492E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36556930     iterations=    10 aa     0.566985        -1.89824         1.36845    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.53065070     iterations=    17 aa      1.79792        -2.07482         1.34651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83207123     iterations=    18 aa    -0.274406        0.913055       -0.820476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44027526     iterations=     8 aa    -0.310973       -0.178743       -0.159034    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53065070     iterations=    13 aa     0.853825        0.386149       -0.712822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06933168     iterations=     8 aa    -0.509186       -0.951870E-01     1.57292    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22583747     iterations=    11 aa      1.22332       -0.589679        0.192434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44027526     iterations=    14 aa    -0.362985        0.333041        -2.65090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68489133     iterations=    15 aa     -2.20458       -0.206573        -2.12140    
guidesymopt> BEST orientation guidesym value     -21.53065070     for aa     0.9302804417        0.2418968128        -1.027223463     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8769179     RMS=    0.6326595589E-02
guidesymcheck> mean and sd:         0.3747738420        0.3503905098 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.9008706462        1.9008706462       -3.4185900508
guidesymcheck> mean and sd:         0.3879660472        0.3550522894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.7407353065        3.6416059526       -3.4185900508
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67682 E=    -119.606790570392     steps=  136 RMS= 0.79817E-02 Markov E=    -120.876917922318     t=     4082.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67683 E=    -119.445129644618     steps=   85 RMS= 0.54449E-02 Markov E=    -120.876917922318     t=     4082.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67684 E=    -119.793676674903     steps=  103 RMS= 0.57511E-02 Markov E=    -120.876917922318     t=     4082.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67685 E=    -120.829885071432     steps=   64 RMS= 0.78216E-02 Markov E=    -120.876917922318     t=     4082.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67686 E=    -120.801992372934     steps=   99 RMS= 0.74964E-02 Markov E=    -120.876917922318     t=     4082.2
guidesymopt> initial guidesym value for identity orientation=    -20.08645086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17366902    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66197984     iterations=    14 aa     -1.39948        -2.21113        -1.24287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39324922     iterations=    10 aa     -1.57791       -0.110218        0.396751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17280040     iterations=     9 aa    -0.272392        -1.49774        0.230236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39324922     iterations=     8 aa     -1.05487         1.30795        -1.09713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66197984     iterations=    10 aa      2.41014        0.804327         1.15361    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17366902     iterations=    14 aa      1.04520       -0.477971        -2.22614    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19522941     iterations=     7 aa     0.191869         3.09745        0.151447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66197984     iterations=    16 aa     -1.05494       -0.111312         1.74454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30787352     iterations=     9 aa     -1.54486        0.993206        -2.31830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56663454     iterations=    14 aa     -2.17013        0.742710        0.472880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19522941     iterations=     8 aa      2.68581         1.42458        0.327004E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19522941     iterations=    11 aa    -0.866893E-01   -0.597531E-01    0.649637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90075179     iterations=     9 aa     0.130139        0.587658        -2.44838    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17366902     iterations=    19 aa     0.775926        -2.39517         1.08463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51606323     iterations=     8 aa     0.850122         1.42765       -0.910180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99668354     iterations=    20 aa    -0.542349        -1.74917         1.51638    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52374080     iterations=     9 aa      2.08812        0.699352       -0.673642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73596948     iterations=    20 aa      1.48348         1.67201        0.261380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66197984     iterations=    16 aa    -0.897422        0.324390        0.920001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17280040     iterations=    13 aa     0.107498E-01    -1.54117        0.527807    
guidesymopt> BEST orientation guidesym value     -21.17366902     for aa     0.7759264073        -2.395170472         1.084627097     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8019924     RMS=    0.7496428211E-02
guidesymcheck> mean and sd:         0.4159140105        0.3319565749 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.4564699840        1.4564699840       -3.7572926414
      18        1.5306068672        1.5306068672       -3.4626067996
guidesymcheck> suggest replacing atom       18 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67687 E=     -121.0038832919 steps=  150 RMS= 0.65614E-02                               t=     4082.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67688 E=     -119.7312313463 steps=   55 RMS= 0.66920E-02                               t=     4082.4
guidesymcheck> mean and sd:         0.3996463546        0.3085560598 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        1.3616100822        2.8922169494       -3.4546162737
      44        1.5544517432        1.7583781281       -3.3602281749
guidesymcheck> suggest replacing atom       44 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67689 E=     -119.8628171070 steps=   55 RMS= 0.68773E-02                               t=     4082.4
guidesymcheck> suggest replacing atom       18 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67690 E=     -120.6865947550 steps=  104 RMS= 0.61339E-02                               t=     4082.5
guidesymcheck> new minimum improves the energy from     -120.8019924     to     -121.0038833    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67691 E=    -121.022327269762     steps=   82 RMS= 0.77584E-02 Markov E=    -121.003883291853     t=     4082.5
guidesymopt> initial guidesym value for identity orientation=    -19.95700690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24632979    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24632979     iterations=    11 aa     0.531929        0.757425        0.228773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54837854     iterations=    12 aa     0.966598        0.332619         1.89338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07511892     iterations=    10 aa      1.01318        0.892890       -0.475450E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52276884     iterations=     8 aa    -0.646947       -0.711359        0.469457    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54708190     iterations=    16 aa      1.11394       -0.958589         1.30777    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90480704     iterations=    11 aa    -0.638837E-01    -1.67445       -0.765108    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54708190     iterations=    14 aa      1.65051         1.21340        -1.37964    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.24632979     iterations=    10 aa     -1.27966        -1.81597        0.134177    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10780586     iterations=     9 aa     0.103244       -0.137553E-02    0.601917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11870491     iterations=    10 aa     -1.54742       -0.302313        0.890801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52276884     iterations=    15 aa      1.46631        -2.40663        -1.45189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53116388     iterations=    13 aa     -2.23993        0.152425        0.786676    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.24632979     iterations=    15 aa      1.03299       -0.959496        -2.83346    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56802971     iterations=     7 aa      1.67904        -1.42477        0.695693E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11035928     iterations=     9 aa     -1.57740       -0.520879        0.470215    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24632979     iterations=    10 aa     -1.66178        -1.47345       -0.121137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97190159     iterations=    10 aa     0.376882        0.355439        -1.78425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11035928     iterations=    17 aa     -1.34768        -1.10757         1.01979    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.24632979     iterations=    13 aa    -0.546542E-01     1.01837         1.45487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53116388     iterations=    13 aa     -2.13691        0.512475        0.603639    
guidesymopt> BEST orientation guidesym value     -21.24632979     for aa     -1.279663106        -1.815973698        0.1341772491     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0223273     RMS=    0.7758376632E-02
guidesymcheck> mean and sd:         0.3951967828        0.3790891620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7828050499        1.7828050499       -3.6618633194
guidesymcheck> mean and sd:         0.3664037832        0.3277058390 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5137750093        2.3306685320       -3.4497767793
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67692 E=    -120.512291833800     steps=  114 RMS= 0.64901E-02 Markov E=    -121.022327269762     t=     4082.6
guidesymopt> initial guidesym value for identity orientation=    -20.00194469    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37237126    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37947423     iterations=     7 aa    -0.701230        0.809291       -0.781349    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75756228     iterations=    10 aa      1.90162        -1.15277        0.342650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59265330     iterations=    18 aa    -0.323973        -1.14993        -1.88849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27194229     iterations=     9 aa     0.490676        -1.82422        -1.46395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46314603     iterations=     8 aa    -0.278435       -0.966713        0.636771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57261611     iterations=    17 aa    -0.910436        0.914238        -2.54242    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57261611     iterations=     9 aa    -0.304252E-01    -1.06369         1.69248    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37237126     iterations=    11 aa     0.926504        0.274250       -0.969446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46461606     iterations=    16 aa      2.24146        0.711105       -0.615222    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60262361     iterations=    15 aa      1.76146         1.12472        -1.44432    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75756228     iterations=    20 aa     -1.00473        0.151349         1.29587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75756228     iterations=    20 aa     -1.08251       -0.876331         2.74258    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37237126     iterations=     6 aa     0.854301        0.404684       -0.684405    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06580623     iterations=     6 aa     -1.51606         1.07529        -1.27682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16549940     iterations=    15 aa     0.826805E-01   -0.105194        -1.24782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57261611     iterations=    16 aa     0.143063        -1.11167         1.97190    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37237126     iterations=    16 aa    -0.441750         1.06073         2.10647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10152154     iterations=     8 aa     0.889126        -2.93719       -0.381716    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37237126     iterations=     8 aa     0.843302        0.421996       -0.644514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57261611     iterations=     9 aa    -0.920251       -0.232435       -0.691219    
guidesymopt> BEST orientation guidesym value     -21.37237126     for aa     0.9265038429        0.2742501850       -0.9694460416     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5122918     RMS=    0.6490070471E-02
guidesymcheck> mean and sd:         0.3309821323        0.2905205020 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.4400359825        1.4400359825       -3.7173520094
guidesymcheck> mean and sd:         0.3661497973        0.3542577089 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       5        1.6063212811        2.5571269545       -2.8367275719
      35        1.7118826318        3.1519186143       -3.7173520094
guidesymcheck> suggest replacing atom       35 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67693 E=     -120.2912600669 steps=   84 RMS= 0.72222E-02                               t=     4082.7
guidesymcheck> suggest replacing atom        5 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67694 E=     -120.5127116587 steps=   70 RMS= 0.71558E-02                               t=     4082.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67695 E=    -120.491753849574     steps=  154 RMS= 0.51058E-02 Markov E=    -120.512291833800     t=     4082.8
guidesymopt> initial guidesym value for identity orientation=    -20.01333318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62392576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53166129     iterations=    13 aa      2.06981       -0.590618        0.248995    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.77625055     iterations=    21 aa     0.960475        0.208392        -1.14409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62806235     iterations=    17 aa    -0.649818        0.669583       -0.245448    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55931313     iterations=    16 aa      1.71143         1.18388        0.148371    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.77625055     iterations=     7 aa     0.968409        0.189761        -1.18101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03873141     iterations=    13 aa    -0.671969         2.86794       -0.406798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62806235     iterations=    10 aa    -0.275577        0.949835        -1.14548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52349700     iterations=    13 aa    -0.739702         2.32902       -0.504690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54819016     iterations=    21 aa      2.12873       -0.343544        0.849052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55880370     iterations=    19 aa     -1.61223       -0.795578        -3.15406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36285299     iterations=     9 aa    -0.409745        -1.50994       -0.441098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45435225     iterations=    11 aa      2.49898        -1.41636       -0.406536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25021208     iterations=    11 aa     0.319242E-01    -1.60006        0.944051    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97281052     iterations=    10 aa      1.37628       -0.549083         2.25149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25021208     iterations=    13 aa     -1.09795        -1.07013       -0.352710    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45435225     iterations=    10 aa     -2.85959         1.72499        0.483544    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.77625055     iterations=    15 aa     -1.78938        -1.32290       -0.216172    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54819016     iterations=    15 aa    -0.205662         1.13038       -0.952772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25021208     iterations=    16 aa    -0.743171         1.69411         1.47469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55880370     iterations=     8 aa     0.586900E-01    -1.07711        -1.24347    
guidesymopt> BEST orientation guidesym value     -21.77625055     for aa     0.9684087022        0.1897611500        -1.181009312     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4917538     RMS=    0.5105792940E-02
guidesymcheck> mean and sd:         0.3459765870        0.4080739553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6527015141        1.6527015141       -3.4647425149
guidesymcheck> mean and sd:         0.3379933652        0.3820410919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.4890428189        1.5197653054       -3.3838967674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67696 E=    -119.290036105300     steps=  104 RMS= 0.77711E-02 Markov E=    -120.491753849574     t=     4082.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67697 E=    -120.395734458127     steps=   73 RMS= 0.58918E-02 Markov E=    -120.491753849574     t=     4083.0
guidesymopt> initial guidesym value for identity orientation=    -20.21722495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56005534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90852765     iterations=    11 aa    -0.964382       -0.702158E-01     1.32243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71198418     iterations=    12 aa      1.98727        0.463514         2.68415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82415290     iterations=    10 aa      2.21656        0.818148         1.34384    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82415290     iterations=    20 aa      2.02778       -0.546928        0.673766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87409932     iterations=    27 aa    -0.560989       -0.707118        -2.30545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27303170     iterations=     9 aa     -1.63046        0.619868        -1.28232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82415290     iterations=    16 aa     -1.28776       -0.495646         2.05246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87409932     iterations=    23 aa    -0.965777E-01     2.48830       -0.442843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66870329     iterations=    15 aa    -0.337764       -0.159353        0.209389    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90852765     iterations=     8 aa    -0.980322       -0.388871         1.87730    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90852765     iterations=     9 aa      1.98787         1.82270         1.26593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87409932     iterations=    10 aa    -0.573809       -0.703588        -2.33034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26066129     iterations=    12 aa     -1.85940       -0.485470        -1.50812    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71198418     iterations=    12 aa      1.72090       -0.173871         2.25949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56005534     iterations=     9 aa    -0.841297       -0.316991        -1.03558    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92173076     iterations=    12 aa      1.21294         1.51540         1.65251    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10573837     iterations=    10 aa     -1.41668        -2.46870       -0.686355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26572359     iterations=     8 aa    -0.774243         2.58782        0.114245    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.44733619     iterations=    14 aa     -2.10473       -0.809158       -0.493477    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68098717     iterations=    11 aa     0.925226       -0.450408        0.591349    
guidesymopt> BEST orientation guidesym value     -22.44733619     for aa     -2.104727275       -0.8091577494       -0.4934768021     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3957345     RMS=    0.5891829196E-02
guidesymcheck> mean and sd:         0.2730059837        0.3639282072 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5603814931        1.5603814931       -2.9034376929
guidesymcheck> mean and sd:         0.2726738786        0.3703123081 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.4503792335        2.4132196909       -2.1192405819
       1        1.7349201871        3.2953016802       -2.9034376929
guidesymcheck> suggest replacing atom        1 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67698 E=     -119.4956233129 steps=   43 RMS= 0.76040E-02                               t=     4083.0
guidesymcheck> suggest replacing atom        7 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67699 E=     -120.1961451805 steps=   63 RMS= 0.61549E-02                               t=     4083.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67700 E=    -120.137021309295     steps=   66 RMS= 0.75273E-02 Markov E=    -120.395734458127     t=     4083.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67701 E=    -120.094694869445     steps=  109 RMS= 0.75850E-02 Markov E=    -120.395734458127     t=     4083.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67702 E=    -120.327727105928     steps=   84 RMS= 0.54408E-02 Markov E=    -120.395734458127     t=     4083.2
guidesymopt> initial guidesym value for identity orientation=    -20.30440361    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92292816    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41472405     iterations=     7 aa     -2.79181         1.55826       -0.149361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16136970     iterations=     9 aa      1.60912       -0.163088       -0.904317    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76091519     iterations=    14 aa     -1.14684        -1.39077         1.71995    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68488403     iterations=     7 aa    -0.307550        0.408182        -2.43878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62956736     iterations=     9 aa     0.221738       -0.988583         1.71786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55156876     iterations=    10 aa    -0.534761       -0.544638       -0.617859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62264286     iterations=    19 aa     -1.08052         1.57905        0.728898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89361537     iterations=    14 aa     0.505279         1.25692        -1.98258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68488403     iterations=    17 aa    -0.389991       -0.516679E-01   -0.360353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62264286     iterations=    12 aa     -1.49317         1.31779         1.05366    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41472405     iterations=    14 aa      1.21026         3.00627        0.761234E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62264286     iterations=     8 aa     0.645937        -1.16267        0.743979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69021289     iterations=    15 aa     -1.40969       -0.958600        -3.05560    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.36436658     iterations=    27 aa     0.425163        0.843388        0.537333    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73094558     iterations=    11 aa    -0.800949       -0.537354        0.141699E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58968766     iterations=    16 aa      1.09539         2.22595        0.364381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92292816     iterations=    16 aa     -2.63844        0.715589E-02    0.832885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50496529     iterations=    12 aa      1.06625         1.33908       -0.930547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89361537     iterations=    11 aa      2.12341         1.36540         1.53654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73094558     iterations=    11 aa     0.590273         2.22197        0.800684    
guidesymopt> BEST orientation guidesym value     -22.36436658     for aa     0.4251628109        0.8433878006        0.5373333634     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3277271     RMS=    0.5440845842E-02
guidesymcheck> mean and sd:         0.3045764900        0.4207989736 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6054671123        1.6054671123       -2.8589549760
       1        1.6576318436        1.6576318436       -2.9345122632
guidesymcheck> suggest replacing atom        1 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67703 E=     -120.2848578821 steps=   57 RMS= 0.68656E-02                               t=     4083.3
guidesymcheck> suggest replacing atom       63 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67704 E=     -120.3507091372 steps=   77 RMS= 0.76616E-02                               t=     4083.3
guidesymcheck> mean and sd:         0.2778875614        0.3617272552 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.4741568917        3.1317887352       -3.0661495033
guidesymcheck> new minimum improves the energy from     -120.3277271     to     -120.3507091    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67705 E=    -119.495271145193     steps=  119 RMS= 0.79413E-02 Markov E=    -120.350709137203     t=     4083.4
guidesymopt> initial guidesym value for identity orientation=    -20.22987679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75482423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35205089     iterations=    23 aa    -0.133065       -0.772777E-01     1.80243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35205089     iterations=     7 aa    -0.123307        0.520659E-01   -0.458380E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69590358     iterations=    15 aa    -0.704241       -0.888484        -2.41030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69590358     iterations=    17 aa     0.731510       -0.471808        0.675859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16274711     iterations=     7 aa     -1.62214        0.900989       -0.140866    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87824073     iterations=     7 aa      1.83178        -1.69923       -0.467708    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44481992     iterations=     7 aa     0.582809        -1.07297         2.16632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30769597     iterations=    15 aa     0.317843         1.64243       -0.283990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16274711     iterations=    17 aa     -1.17703        -2.11233         1.80662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44481992     iterations=    15 aa     -1.21613         2.20783         1.23607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63652696     iterations=     6 aa    -0.506438         1.65687        -1.60635    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44481992     iterations=     8 aa     0.701062        -1.05601         2.31750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33386930     iterations=    10 aa    -0.994510        -1.04098        -1.49280    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71324898     iterations=     7 aa    -0.289554       -0.998510         1.26863    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75482423     iterations=    11 aa    -0.558205        0.946764       -0.335070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63652696     iterations=     8 aa     0.374294         2.03505        -2.23627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25562474     iterations=     7 aa     -2.15110         2.09770       -0.239026    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75482423     iterations=     9 aa      1.05983        -1.76133       -0.221002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13929033     iterations=     8 aa    -0.662028        -1.26897       -0.991783E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.05520010     iterations=    10 aa      1.50273        -2.19665         1.30985    
guidesymopt> BEST orientation guidesym value     -22.05520010     for aa      1.502725628        -2.196654017         1.309852250     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3507091     RMS=    0.7941289433E-02
guidesymcheck> mean and sd:         0.3075095824        0.3474294013 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3249240827        0.4066045618 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        2.0303671204        2.7285876298       -3.5779756534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67706 E=    -120.471799165315     steps=   82 RMS= 0.79808E-02 Markov E=    -120.350709137203     t=     4083.4
guidesymopt> initial guidesym value for identity orientation=    -20.33361502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66041988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18413942     iterations=     7 aa    -0.496172        -1.72593        -2.35633    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75633892     iterations=    12 aa     0.159523E-01    -2.19358       -0.949160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83713995     iterations=    10 aa     -1.13815       -0.471922         2.33345    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.66041988     iterations=    11 aa     0.968448        0.161967        -1.15539    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.66041988     iterations=    18 aa      1.58351        -2.17629         1.32088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79821787     iterations=    14 aa     0.314070       -0.953878       -0.445241    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.66041988     iterations=    11 aa    -0.349450E-01    -2.35185        0.810168    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.66041988     iterations=    11 aa      1.04926       -0.721122        -2.51994    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69465334     iterations=    14 aa    -0.916084       -0.574690       -0.650913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54536566     iterations=     7 aa     -2.19240        0.595645E-01     2.23064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84952363     iterations=    14 aa     -1.51827       -0.239033        0.581673    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11835281     iterations=    10 aa      1.93230        0.709537        0.298265    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.66041988     iterations=    10 aa     0.969125        0.160184        -1.15888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08314754     iterations=     8 aa      1.46981         1.27015        -2.20029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45519594     iterations=    15 aa     -1.41383        0.880474        -2.24692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91775863     iterations=    12 aa    -0.693017       -0.677256        0.335732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35470841     iterations=    12 aa    -0.180513E-01    0.525813         1.20283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84952363     iterations=     9 aa     0.700735        -1.72034        -1.44660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54536566     iterations=    17 aa     0.491051        -1.53446        0.509569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.91775863     iterations=    18 aa     -1.18791         2.40253         1.38983    
guidesymopt> BEST orientation guidesym value     -21.66041988     for aa      1.049262449       -0.7211220192        -2.519937294     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4717992     RMS=    0.7980843827E-02
guidesymcheck> mean and sd:         0.3419889755        0.3443885371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8341276472        1.8341276472       -3.6203526764
guidesymcheck> mean and sd:         0.3379282929        0.3156290957 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67707 E=    -119.403547694959     steps=   75 RMS= 0.74669E-02 Markov E=    -120.471799165315     t=     4083.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67708 E=    -120.442176592158     steps=  118 RMS= 0.72986E-02 Markov E=    -120.471799165315     t=     4083.6
guidesymopt> initial guidesym value for identity orientation=    -20.28314410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.11425670    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42903671     iterations=    13 aa    -0.945759         1.63011        -1.49979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06004316     iterations=     9 aa    -0.390412       -0.312409        0.940660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09609944     iterations=     9 aa      1.56739        -1.93037        0.445849    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03482010     iterations=    16 aa     0.409290         1.04512        -1.90127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42903671     iterations=    12 aa     -1.02320         1.54738        -1.42054    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.11425670     iterations=    10 aa    -0.220591         1.07301         1.77963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70747451     iterations=    12 aa     0.346785         2.24181        -1.02353    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70747451     iterations=    14 aa      2.87907         1.08814        -1.67881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35308844     iterations=     7 aa     -1.99120         2.53819       -0.126428    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70747451     iterations=     9 aa      1.19384         1.00481         2.66892    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.11425670     iterations=     9 aa      1.09467       -0.354303        -2.03021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86372031     iterations=     9 aa    -0.506886       -0.826068        0.561382    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86372031     iterations=    10 aa     -1.07679        0.320940        -1.83330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70747451     iterations=    12 aa     0.802070       -0.693757        0.233607    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67430066     iterations=    17 aa      2.20006        0.250687       -0.394665    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.11425670     iterations=    10 aa     -1.92343         2.10286        -1.44691    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.11425670     iterations=    14 aa      2.70878        -1.41513         1.49029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70747451     iterations=    17 aa      1.10480       -0.225138         1.15399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70747451     iterations=    14 aa     -2.25071        0.497815E-02    0.979467    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24346605     iterations=    14 aa     -2.31742        0.171631         1.74914    
guidesymopt> BEST orientation guidesym value     -22.11425670     for aa     0.8219540166        0.4804118828       -0.5030446641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4421766     RMS=    0.7298592376E-02
guidesymcheck> mean and sd:         0.3046237623        0.3706102402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.2307968609        2.2307968609       -3.5162424842
guidesymcheck> mean and sd:         0.2909233584        0.3117977822 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67709 E=    -118.806487075706     steps=   90 RMS= 0.75023E-02 Markov E=    -120.442176592158     t=     4083.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67710 E=    -119.714766054309     steps=  109 RMS= 0.76884E-02 Markov E=    -120.442176592158     t=     4083.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67711 E=    -119.529028554830     steps=   87 RMS= 0.68306E-02 Markov E=    -120.442176592158     t=     4083.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67712 E=    -120.441608372304     steps=   52 RMS= 0.65052E-02 Markov E=    -120.442176592158     t=     4083.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67713 E=    -119.637719377172     steps=  113 RMS= 0.70335E-02 Markov E=    -120.441608372304     t=     4083.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67714 E=    -119.919326060709     steps=   72 RMS= 0.63482E-02 Markov E=    -120.441608372304     t=     4083.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67715 E=    -120.441844415489     steps=   80 RMS= 0.57693E-02 Markov E=    -120.441608372304     t=     4084.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67716 E=    -120.442412445508     steps=   61 RMS= 0.46687E-02 Markov E=    -120.441844415489     t=     4084.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67717 E=    -120.441993342380     steps=   63 RMS= 0.72190E-02 Markov E=    -120.442412445508     t=     4084.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67718 E=    -119.989300586908     steps=  108 RMS= 0.68761E-02 Markov E=    -120.441993342380     t=     4084.1
guidesymopt> initial guidesym value for identity orientation=    -20.11524967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29198471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09818808     iterations=     7 aa     0.482186         1.18320         1.35646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18616203     iterations=    16 aa     0.188505        0.219753         2.89291    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63241172     iterations=    11 aa      2.10795        0.569619       -0.398682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36301331     iterations=     8 aa     0.421179        0.303982       -0.514868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11567454     iterations=     7 aa    -0.223462E-01     1.39223       -0.493579    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63241172     iterations=     8 aa      2.19633        0.260368       -0.561897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05177640     iterations=    16 aa     0.609324         2.15038         1.69182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21821095     iterations=    18 aa      1.16019         1.63592        -1.15323    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44605242     iterations=    13 aa     0.911595        0.372194       -0.814104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11567454     iterations=     9 aa     -1.67940        -1.32106        -1.64503    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21367142     iterations=    13 aa     0.523434         1.30108       -0.678624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29198471     iterations=     9 aa    -0.190900E-01    0.187121        -1.35503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06296134     iterations=    13 aa      1.41489        -1.08635         1.91563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21577887     iterations=     9 aa     -1.38730         1.06927       -0.836050    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63241172     iterations=     9 aa     0.126826        -1.17601         1.92978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64556178     iterations=    11 aa    -0.183237       -0.921563        -1.63749    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07302271     iterations=    11 aa     -1.42858        0.168856       -0.737944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40974875     iterations=    14 aa     0.273449         2.37444        0.651849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15857812     iterations=    15 aa      2.54455         1.47999       -0.870786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62362314     iterations=    11 aa     -2.52156        -1.32844        -1.61059    
guidesymopt> BEST orientation guidesym value     -21.44605242     for aa     0.9115954440        0.3721942086       -0.8141040873     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9893006     RMS=    0.6876080149E-02
guidesymcheck> mean and sd:         0.3534417324        0.3702482310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1901889702        2.1901889702       -3.6572452371
guidesymcheck> mean and sd:         0.3642640646        0.4042946123 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.9467024986        2.4386927604       -3.1014931990
      12        2.1033900485        4.2935790188       -3.6572452371
guidesymcheck> suggest replacing atom       12 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67719 E=     -119.9881313442 steps=   33 RMS= 0.75521E-02                               t=     4084.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67720 E=     -119.1860784573 steps=   94 RMS= 0.66650E-02                               t=     4084.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67721 E=    -119.440654994010     steps=   84 RMS= 0.51068E-02 Markov E=    -119.989300586908     t=     4084.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67722 E=    -119.602235719341     steps=  134 RMS= 0.57580E-02 Markov E=    -119.989300586908     t=     4084.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67723 E=    -120.175953727029     steps=  116 RMS= 0.65521E-02 Markov E=    -119.989300586908     t=     4084.4
guidesymopt> initial guidesym value for identity orientation=    -20.39532659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48313115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12697598     iterations=     7 aa     -1.34552        0.613597        -1.48024    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.80170519     iterations=    14 aa    -0.671229        -2.13602        0.490738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73122192     iterations=     9 aa     0.653177         2.45283       -0.879967    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48313115     iterations=    13 aa     0.126681        0.721633E-01    -2.58753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73122192     iterations=    12 aa     0.971067        0.409405         2.37417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79012575     iterations=    11 aa      2.29421       -0.294440       -0.845926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45302220     iterations=     9 aa    -0.861656        -2.54494        0.213181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79012575     iterations=     9 aa    -0.954536       -0.256232       -0.702131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26664716     iterations=    13 aa    -0.545521E-01    -2.12188        -1.88264    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.80170519     iterations=     9 aa    -0.627070         1.06630         2.31229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24384480     iterations=    14 aa      1.64109        -1.07410         2.55906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36825643     iterations=     8 aa      2.24296       -0.581403       -0.533108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97123325     iterations=    11 aa      1.14261        0.163762        0.382072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75578147     iterations=    10 aa    -0.686793        -2.18366        -1.02199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79012575     iterations=    16 aa      2.27193       -0.100178E-01   -0.719626    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36825643     iterations=    16 aa    -0.418835       -0.908527         1.63791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21072921     iterations=    11 aa      2.05346        0.996045        -1.66220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79012575     iterations=    26 aa      2.00530        -1.66485        -1.32969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28931396     iterations=     8 aa     0.299049         1.51141       -0.346457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09760085     iterations=     8 aa    -0.631078        -2.04484       -0.447228    
guidesymopt> BEST orientation guidesym value     -21.80170519     for aa    -0.6712288744        -2.136015905        0.4907383458     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1759537     RMS=    0.6552132760E-02
guidesymcheck> mean and sd:         0.3409230945        0.3811465022 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.5795912404        1.5795912404       -3.1727747872
      12        1.7514083715        1.7514083715       -3.6407289963
guidesymcheck> suggest replacing atom       12 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67724 E=     -120.1759047926 steps=   28 RMS= 0.72403E-02                               t=     4084.4
guidesymcheck> suggest replacing atom       33 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67725 E=     -119.6672210633 steps=  125 RMS= 0.70865E-02                               t=     4084.5
guidesymcheck> mean and sd:         0.3296260095        0.3511234377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6328138236        3.3842221951       -3.7444552820
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67726 E=    -118.792192418671     steps=   82 RMS= 0.46589E-02 Markov E=    -120.175953727029     t=     4084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67727 E=    -119.627888416928     steps=   56 RMS= 0.72150E-02 Markov E=    -120.175953727029     t=     4084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67728 E=    -119.691657825406     steps=   65 RMS= 0.65448E-02 Markov E=    -120.175953727029     t=     4084.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67729 E=    -119.541682060271     steps=   94 RMS= 0.74837E-02 Markov E=    -120.175953727029     t=     4084.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67730 E=    -120.175755471093     steps=   59 RMS= 0.72362E-02 Markov E=    -120.175953727029     t=     4084.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67731 E=    -119.941874218331     steps=   66 RMS= 0.73074E-02 Markov E=    -120.175755471093     t=     4084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67732 E=    -119.716745875144     steps=   82 RMS= 0.73907E-02 Markov E=    -120.175755471093     t=     4084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67733 E=    -120.174899147261     steps=   66 RMS= 0.76613E-02 Markov E=    -120.175755471093     t=     4084.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67734 E=    -119.312091812243     steps=  106 RMS= 0.77245E-02 Markov E=    -120.174899147261     t=     4084.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67735 E=    -119.712137722717     steps=   60 RMS= 0.72632E-02 Markov E=    -120.174899147261     t=     4084.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67736 E=    -120.088778935624     steps=  140 RMS= 0.77565E-02 Markov E=    -120.174899147261     t=     4085.0
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67737 E=    -120.212578311220     steps=   87 RMS= 0.78714E-02 Markov E=    -120.174899147261     t=     4085.1
guidesymopt> initial guidesym value for identity orientation=    -20.33875789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48347140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04069641     iterations=     9 aa     0.675999        0.627038       -0.227501    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04069641     iterations=    11 aa      1.62535        -2.10402         1.28736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12079509     iterations=     8 aa     0.293549        0.370794       -0.324222    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62737615     iterations=    12 aa    -0.921624       -0.366754       -0.525347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02561855     iterations=     9 aa     0.792448        0.861894        -1.56754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48347140     iterations=     9 aa    -0.769047E-01    0.894776E-02     1.16726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33198264     iterations=    14 aa      2.37476        0.404933         1.20092    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04069641     iterations=    13 aa      1.06022        -2.28792         1.13204    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62737615     iterations=    14 aa    -0.989322        0.949310        -2.54706    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.04069641     iterations=    24 aa     -1.94442        -1.12870       -0.376058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02561855     iterations=     6 aa      1.83840        -1.31664        0.946100    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33986854     iterations=     9 aa     0.216687         1.01991        -1.64731    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26071053     iterations=    13 aa      2.26266        0.397165        0.694791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32001770     iterations=    15 aa     -1.71506        0.779797         1.24325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94632840     iterations=     8 aa     -2.00435         1.29413       -0.506637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07006483     iterations=    13 aa     -1.25515       -0.598195        -1.36761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55764829     iterations=    10 aa     -2.25446        -1.47039         1.13320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26071053     iterations=    12 aa      1.32759         2.43924         1.40560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02561855     iterations=     6 aa     -2.70118       -0.357073        -1.55807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55764829     iterations=    18 aa     0.232621       -0.840826        -1.10298    
guidesymopt> BEST orientation guidesym value     -21.04069641     for aa     0.6759991177        0.6270382254       -0.2275010913     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2125783     RMS=    0.7871380990E-02
guidesymcheck> mean and sd:         0.3973482607        0.3519095668 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4589262104        1.4589262104       -2.9711670441
guidesymcheck> mean and sd:         0.4263585516        0.4119642795 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.7263735915        2.8887999813       -3.5790685088
      36        1.7646338957        3.2235601061       -2.9711670441
guidesymcheck> suggest replacing atom       36 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67738 E=     -119.5532710641 steps=   61 RMS= 0.69212E-02                               t=     4085.2
guidesymcheck> suggest replacing atom       12 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67739 E=     -118.7772706613 steps=   67 RMS= 0.68701E-02                               t=     4085.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67740 E=    -118.447155953243     steps=   71 RMS= 0.72672E-02 Markov E=    -120.212578311220     t=     4085.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67741 E=    -120.628484668786     steps=  122 RMS= 0.79529E-02 Markov E=    -120.212578311220     t=     4085.3
guidesymopt> initial guidesym value for identity orientation=    -20.21193838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61853252    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69707360     iterations=    16 aa     0.343097       -0.859809       -0.579600    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26943134     iterations=    10 aa    -0.889783        0.978395         2.62432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61853252     iterations=    20 aa     -1.91973         2.55776        0.361121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27064048     iterations=     9 aa    -0.547637E-01     1.05903       -0.124414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69707360     iterations=     9 aa     0.920142       -0.281012         1.07994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20835884     iterations=    16 aa      1.41187        -1.21724         1.81243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69707360     iterations=    10 aa     0.245559         2.36105       -0.831011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69707360     iterations=    17 aa     0.188332       -0.928244       -0.911766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28404228     iterations=    12 aa      1.92576        0.618103        -2.07575    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26943134     iterations=    14 aa      1.08627       -0.208479        -1.90640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09008204     iterations=    13 aa    -0.628258E-01     1.18892        0.321903    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.26943134     iterations=    19 aa    -0.919969        -2.03428        0.324569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69707360     iterations=    18 aa     0.984876         1.21435         3.12708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69707360     iterations=    10 aa     0.514139       -0.754350       -0.173693    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43048610     iterations=     8 aa      2.11058        0.558846         1.29312    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46531199     iterations=    15 aa     0.123724        -1.12521         1.80398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63438818     iterations=    16 aa    -0.985143        0.113928        0.867674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26633669     iterations=    12 aa    -0.540587         1.97998        -1.94352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90024032     iterations=     7 aa      1.27665        0.911034        0.612777E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20857836     iterations=    11 aa     -1.06173       -0.589179       -0.488455    
guidesymopt> BEST orientation guidesym value     -21.26943134     for aa    -0.8897833136        0.9783945740         2.624318879     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6284847     RMS=    0.7952868346E-02
guidesymcheck> mean and sd:         0.3943569250        0.3676115301 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4417573112        0.4662961551 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.8458145449        2.1033058983       -3.7222268061
      36        2.0089214164        2.5006298147       -2.9697635864
guidesymcheck> suggest replacing atom       36 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67742 E=     -119.9978288934 steps=   72 RMS= 0.79309E-02                               t=     4085.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67743 E=     -119.7735715796 steps=   66 RMS= 0.77519E-02                               t=     4085.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67744 E=    -118.767441327507     steps=  105 RMS= 0.62180E-02 Markov E=    -120.628484668786     t=     4085.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67745 E=    -121.363607369111     steps=  123 RMS= 0.49010E-02 Markov E=    -120.628484668786     t=     4085.6
guidesymopt> initial guidesym value for identity orientation=    -20.16331317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49378540    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.36048640     iterations=     9 aa      1.11276       -0.545949        -2.33682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49378540     iterations=     9 aa    -0.546026        -1.07713        -2.19503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49378540     iterations=    15 aa     -2.37457       -0.790432         1.17643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45637703     iterations=    10 aa     0.548598        -1.85653        -1.62705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56839748     iterations=    21 aa    -0.500696E-01     1.05246        -1.86693    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.36048640     iterations=    14 aa    -0.558101        -2.18157        0.535285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73049647     iterations=    11 aa      2.03123        0.372778       -0.165952E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64180439     iterations=    11 aa    -0.841853        0.839898         3.02176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14126400     iterations=    14 aa     -1.64481        0.840024         1.51877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56839748     iterations=    10 aa    -0.378690        0.876683        -1.21032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56839748     iterations=    28 aa      2.27480       -0.231213        0.436335    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.36048640     iterations=    14 aa    -0.539893         1.06540         2.18726    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80495119     iterations=    10 aa    -0.117100        -1.48281         1.58224    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47846530     iterations=    22 aa     0.826377         1.36825        -2.37370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33107698     iterations=    15 aa      1.63312         1.42804        0.101627    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34959810     iterations=    11 aa    -0.168159        0.531041E-01    -1.23800    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45637703     iterations=    14 aa    -0.367350        -2.25514        -2.13985    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02584915     iterations=    11 aa     -1.20767        -1.01230        0.239784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39448825     iterations=     8 aa      1.51219       -0.214796         1.92689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56839748     iterations=    13 aa     0.668590        -2.28901       -0.798350    
guidesymopt> BEST orientation guidesym value     -21.36048640     for aa    -0.5581006916        -2.181566421        0.5352846484     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3636074     RMS=    0.4900991337E-02
guidesymcheck> mean and sd:         0.3577965026        0.3663566264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4582504411        1.4582504411       -3.8342113995
guidesymcheck> mean and sd:         0.3926658092        0.4263549447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8642254214        1.9744260900       -3.6388680767
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67746 E=    -120.540404095653     steps=  100 RMS= 0.71825E-02 Markov E=    -121.363607369111     t=     4085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67747 E=    -119.314146742670     steps=   95 RMS= 0.66634E-02 Markov E=    -121.363607369111     t=     4085.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67748 E=    -121.334251672607     steps=  106 RMS= 0.66838E-02 Markov E=    -121.363607369111     t=     4085.8
guidesymopt> initial guidesym value for identity orientation=    -20.02684057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19901525    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76168471     iterations=     8 aa      1.98665       -0.583202       -0.628309    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19901525     iterations=     9 aa    -0.920359E-01    0.149131        -2.26950    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30846723     iterations=    12 aa      1.41474         2.17232        -1.34460    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37876407     iterations=     9 aa     0.204062E-01    -2.10198        -1.06782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94012408     iterations=    14 aa     0.220657E-01    -1.57907       -0.128005    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.37876407     iterations=    10 aa      2.03827       -0.125760        0.870351    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12538777     iterations=     9 aa      1.75497        0.801113       -0.509398    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45044675     iterations=    20 aa     0.794847        0.505528       -0.496588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02299440     iterations=    12 aa      2.79508         1.69424       -0.870403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23504513     iterations=    11 aa     -2.04682        0.721898         1.29390    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26674751     iterations=     9 aa     -1.45958        0.569762E-01     2.42329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87955170     iterations=    11 aa     0.924261       -0.862613        -1.21934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23504513     iterations=    11 aa     -2.22492        0.407225         1.46320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49862341     iterations=    14 aa      2.15691        0.617596       -0.655773    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45044675     iterations=    10 aa    -0.250802         1.05408         1.77809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37876407     iterations=    24 aa    -0.512980        -2.16029        -1.34232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19901525     iterations=    12 aa      2.99392       -0.248834       -0.422418E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30652119     iterations=    13 aa    -0.513740         1.71291        -1.62434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30652119     iterations=    17 aa     0.171716E-01     1.98442        -2.02287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30846723     iterations=    10 aa     0.329583       -0.952778       -0.776985    
guidesymopt> BEST orientation guidesym value     -21.45044675     for aa     0.7948471499        0.5055278688       -0.4965884611     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3342517     RMS=    0.6683815459E-02
guidesymcheck> mean and sd:         0.3955630606        0.4397201135 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3885120498        0.4435641085 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67749 E=    -120.988091049650     steps=   91 RMS= 0.67101E-02 Markov E=    -121.334251672607     t=     4085.9
guidesymopt> initial guidesym value for identity orientation=    -20.18742005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63208243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.63208243     iterations=    16 aa    -0.545596E-01     1.02093         1.45844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33362225     iterations=     8 aa    -0.541305        -2.30206       -0.838498    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55066105     iterations=    12 aa     -1.25782        -1.21560         1.45189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32935660     iterations=    16 aa    -0.734135        0.609979       -0.173042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89507146     iterations=     8 aa     -1.69598        -1.13760        -2.21891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99951051     iterations=    10 aa    -0.214108        -1.45666         1.81132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09162229     iterations=     9 aa    -0.876818        -1.48145        0.391036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55066105     iterations=    15 aa      1.43461        0.966412         1.17076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90455226     iterations=     9 aa    -0.741558         2.52505        -1.13967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47222161     iterations=     9 aa     -1.19603       -0.946421        -1.88200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84978909     iterations=     6 aa     0.824455        0.865460        -1.03958    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.63208243     iterations=    12 aa     -2.41387        0.415801        -1.03001    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.63208243     iterations=    10 aa      1.08492       -0.286797        -1.99654    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.63208243     iterations=    13 aa     -1.63339        -1.50087       -0.990239E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94246894     iterations=    13 aa     -1.98898        0.176571E-01    -1.73273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36135393     iterations=    16 aa     -2.49522        -2.12886       -0.107137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35137685     iterations=    10 aa      1.74091        -1.50232        0.758996E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64188448     iterations=     9 aa    -0.991968        0.617525E-01    -1.21742    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55066105     iterations=    13 aa     -1.46062        0.523411       -0.268576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47222161     iterations=     8 aa    -0.608796         1.78280        0.151308    
guidesymopt> BEST orientation guidesym value     -21.63208243     for aa     -1.633388588        -1.500870893       -0.9902387283E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9880910     RMS=    0.6710109811E-02
guidesymcheck> mean and sd:         0.3782940064        0.4219860321 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7236041377        1.7236041377       -3.5385999974
guidesymcheck> mean and sd:         0.3988435167        0.4487183560 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67750 E=    -120.510323963763     steps=  100 RMS= 0.79295E-02 Markov E=    -120.988091049650     t=     4086.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67751 E=    -120.556223773858     steps=  103 RMS= 0.77146E-02 Markov E=    -120.988091049650     t=     4086.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67752 E=    -121.701022924744     steps=  105 RMS= 0.78864E-02 Markov E=    -120.988091049650     t=     4086.1
guidesymopt> initial guidesym value for identity orientation=    -20.19244780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13382253    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13382253     iterations=    12 aa     0.575307        0.711866        0.121211    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13382253     iterations=    19 aa    -0.614375E-01     1.01281         1.48693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27437754     iterations=    13 aa      1.94563         1.55045         1.62381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27542148     iterations=    11 aa     0.982067       -0.258241         1.22348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74879908     iterations=     8 aa      1.95019         1.38534        0.553484    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13382253     iterations=    13 aa    -0.885559        -2.07156        0.370734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38534612     iterations=    15 aa    -0.938579        -1.21574        -2.48828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30577760     iterations=     9 aa      2.07965       -0.996995         1.11582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27437754     iterations=     9 aa     -1.31025       -0.246556         1.61613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38534612     iterations=    14 aa    -0.861307         1.88484       -0.443530    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38534612     iterations=    11 aa      1.26051        0.341126         1.84945    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21876572     iterations=    22 aa     -1.62548         1.40620       -0.426353    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13382253     iterations=    22 aa     0.648653        0.645252       -0.801148E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46641020     iterations=    20 aa      2.29911        0.688843E-01    0.506522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21592171     iterations=    20 aa     -1.29181        -1.00365         1.58479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17387718     iterations=    14 aa     0.188364        -1.41352         1.56592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87094250     iterations=    16 aa     0.333846       -0.239085        -1.36547    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.13382253     iterations=    11 aa     0.651403        0.642553       -0.879414E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90821046     iterations=     7 aa     -1.12262         2.19970        0.623935E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90821046     iterations=     7 aa     0.799454       -0.105434         1.98803    
guidesymopt> BEST orientation guidesym value     -21.13382253     for aa     0.5753066218        0.7118656309        0.1212105051     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7010229     RMS=    0.7886414303E-02
guidesymcheck> mean and sd:         0.4195946952        0.4260677823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1692082462        2.1692082462       -3.5711176926
guidesymcheck> mean and sd:         0.3971645067        0.3919283278 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7659246852        2.9045007991       -3.3135474955
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67753 E=    -121.700996804578     steps=  122 RMS= 0.73106E-02 Markov E=    -121.701022924744     t=     4086.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67754 E=    -120.597945050270     steps=   74 RMS= 0.38279E-02 Markov E=    -121.700996804578     t=     4086.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67755 E=    -121.698932316963     steps=   52 RMS= 0.78114E-02 Markov E=    -121.700996804578     t=     4086.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67756 E=    -121.727423871608     steps=   71 RMS= 0.60558E-02 Markov E=    -121.698932316963     t=     4086.3
guidesymopt> initial guidesym value for identity orientation=    -20.08733310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25300928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04297827     iterations=    11 aa     0.634193         1.51541        -1.76083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13854506     iterations=    13 aa     -1.12038       -0.614401       -0.405736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75998044     iterations=     7 aa     -1.47699         1.48075       -0.973278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65147059     iterations=    10 aa    -0.174535       -0.147314        0.229711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96949776     iterations=     7 aa      1.99177        0.234853        -1.42906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75998044     iterations=    10 aa     0.615554         1.32886         1.99148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93781754     iterations=     7 aa    -0.805077         1.73474         2.29332    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25300928     iterations=     9 aa     0.814991        0.510279       -0.472277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09199047     iterations=    10 aa     0.281577        0.312409        0.699226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09199047     iterations=     8 aa     0.404707        0.967519E-01   -0.488651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98372592     iterations=    21 aa     0.228201        0.585904        -1.95477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86742198     iterations=    13 aa    -0.650115         1.60353        -1.65526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34647655     iterations=     8 aa     0.762872       -0.637971        0.384835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65147059     iterations=    10 aa      2.51121         1.47820       -0.178790E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34647655     iterations=    11 aa      1.15471        0.113495         1.81862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93781754     iterations=    15 aa     -1.84374        0.241404       -0.952929    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25300928     iterations=    12 aa    -0.795410        -2.07707        0.435550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13854506     iterations=    10 aa     -1.40758        0.190334        -1.47940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34647655     iterations=     8 aa    -0.784546        -1.04359        -2.34270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13854506     iterations=    14 aa     -1.35320       -0.866155E-01    -1.15056    
guidesymopt> BEST orientation guidesym value     -21.25300928     for aa     0.8149910971        0.5102785596       -0.4722769696     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7274239     RMS=    0.6055813135E-02
guidesymcheck> mean and sd:         0.3809636017        0.3697951165 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7590138897        1.7590138897       -3.6421886079
guidesymcheck> mean and sd:         0.3790291183        0.3931609416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.2264733833        2.3881902443       -3.7029393883
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67757 E=    -121.220607289239     steps=   87 RMS= 0.78703E-02 Markov E=    -121.727423871608     t=     4086.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67758 E=    -120.046930841254     steps=  142 RMS= 0.69133E-02 Markov E=    -121.727423871608     t=     4086.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67759 E=    -120.416482997821     steps=   72 RMS= 0.65855E-02 Markov E=    -121.727423871608     t=     4086.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67760 E=    -119.467326995538     steps=   99 RMS= 0.79880E-02 Markov E=    -121.727423871608     t=     4086.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67761 E=    -120.722205248990     steps=  111 RMS= 0.47352E-02 Markov E=    -121.727423871608     t=     4086.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67762 E=    -120.612632569751     steps=   92 RMS= 0.78713E-02 Markov E=    -121.727423871608     t=     4086.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67763 E=    -121.606911314765     steps=   67 RMS= 0.73595E-02 Markov E=    -121.727423871608     t=     4086.7
guidesymopt> initial guidesym value for identity orientation=    -20.18094844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62910237    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39031777     iterations=    15 aa    -0.714559        -1.06695        -2.24904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46241805     iterations=     9 aa    -0.846919       -0.583105         2.09435    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76405229     iterations=    12 aa      1.07352       -0.817235         1.10793    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.62910237     iterations=    13 aa    -0.611153        -2.18836        0.529434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22105283     iterations=    16 aa    -0.614418        -1.12713        0.509548    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.62910237     iterations=    16 aa     -1.76760        -1.35006       -0.174650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39031777     iterations=    12 aa     -2.29006        -1.33770         1.42624    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.62910237     iterations=    15 aa    -0.450804E-01    -2.34304        0.786487    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93912977     iterations=    14 aa    -0.236430         2.60626        -1.07476    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.62910237     iterations=    14 aa     0.964100        0.183841        -1.15053    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33107049     iterations=    15 aa    -0.952342        0.683400         1.44938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75062027     iterations=     8 aa      2.21432         1.83102        0.699449E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75062027     iterations=     8 aa    -0.248942       -0.110150       -0.189591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10033708     iterations=    11 aa     -1.30697        -2.45315        0.318458    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39031777     iterations=    14 aa      1.09281         2.19362        -1.20193    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.62910237     iterations=     7 aa    -0.312634         1.05702         1.91990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95059615     iterations=     8 aa    -0.251191        -2.16709         2.31265    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76405229     iterations=    10 aa      1.05093       -0.837053         1.07106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39031777     iterations=    18 aa     0.613179       -0.783187       -0.237805E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98836487     iterations=    11 aa     -2.14071       -0.855707        0.780602    
guidesymopt> BEST orientation guidesym value     -21.62910237     for aa     -1.767603694        -1.350060125       -0.1746502700     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6069113     RMS=    0.7359473901E-02
guidesymcheck> mean and sd:         0.3543917992        0.3947756840 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5419817328        1.5419817328       -3.7564462767
      11        1.6554887506        1.6554887506       -3.6192033874
guidesymcheck> suggest replacing atom       11 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67764 E=     -120.9648048163 steps=   77 RMS= 0.67850E-02                               t=     4086.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67765 E=     -119.6881848951 steps=   59 RMS= 0.70251E-02                               t=     4086.8
guidesymcheck> mean and sd:         0.3411846733        0.3702417253 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6524469629        1.7713463026       -3.4406991990
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67766 E=    -120.391029373414     steps=  120 RMS= 0.71001E-02 Markov E=    -121.606911314765     t=     4086.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67767 E=    -120.939055179277     steps=   64 RMS= 0.73512E-02 Markov E=    -121.606911314765     t=     4086.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67768 E=    -120.582452074361     steps=   57 RMS= 0.71829E-02 Markov E=    -121.606911314765     t=     4087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67769 E=    -121.606841330104     steps=   53 RMS= 0.75726E-02 Markov E=    -121.606911314765     t=     4087.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67770 E=    -121.514406953230     steps=  105 RMS= 0.65662E-02 Markov E=    -121.606841330104     t=     4087.1
guidesymopt> initial guidesym value for identity orientation=    -20.15670373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70147746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49253038     iterations=    12 aa      2.32723       -0.715706        -1.22133    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24650770     iterations=    10 aa     0.828265        -1.35346         2.24830    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.70147746     iterations=    12 aa    -0.356688E-01     1.01854         1.47280    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32710939     iterations=     9 aa     0.325845        -2.08136       -0.878318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35267402     iterations=     8 aa     0.975292        0.770388        -1.85478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49253038     iterations=    16 aa      1.57756         1.43194       -0.110807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87285324     iterations=    13 aa     -1.24812        -1.07436         1.36340    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.70147746     iterations=    20 aa      1.45862        -2.21281         1.28089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49253038     iterations=    10 aa      2.33409       -0.545480        -1.16046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11205868     iterations=     7 aa    -0.431691        -1.63605        0.129616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49253038     iterations=     9 aa      2.28061        -1.07856        -1.33795    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.70147746     iterations=     6 aa      1.07408       -0.523716        -2.29566    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32710939     iterations=    13 aa    -0.188280         1.22577        -1.23484    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53249706     iterations=     9 aa    -0.578561        -1.19621         3.01428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35267402     iterations=    13 aa     0.334958         1.02802       -0.817434    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86591565     iterations=     7 aa      1.10445        0.485216        0.802307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41170648     iterations=    13 aa    -0.208858        -1.10300        -1.54299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53249706     iterations=     8 aa    -0.836621        0.131581        0.711193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49253038     iterations=     8 aa      1.61514         1.39135       -0.141391    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57286255     iterations=    11 aa    -0.309319        0.126143        -1.96372    
guidesymopt> BEST orientation guidesym value     -21.70147746     for aa      1.074078541       -0.5237161218        -2.295664994     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5144070     RMS=    0.6566166389E-02
guidesymcheck> mean and sd:         0.3529571897        0.4098268999 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6100412845        1.6100412845       -3.2416104409
      44        1.7642235793        1.7642235793       -3.6862968118
guidesymcheck> suggest replacing atom       44 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67771 E=     -120.2411893432 steps=   55 RMS= 0.74198E-02                               t=     4087.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67772 E=     -120.7063780340 steps=   82 RMS= 0.72046E-02                               t=     4087.2
guidesymcheck> mean and sd:         0.3405338637        0.3755781324 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67773 E=    -121.029577339804     steps=   79 RMS= 0.71750E-02 Markov E=    -121.514406953230     t=     4087.2
guidesymopt> initial guidesym value for identity orientation=    -20.04218589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26397199    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05365614     iterations=    13 aa     0.295169       -0.180594        -1.19050    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91523646     iterations=    11 aa    -0.532399         1.69832        -1.66531    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.91677429     iterations=    17 aa     0.889709        -2.34368         1.12842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11932756     iterations=    16 aa     -1.41462        0.184924         2.33895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26397199     iterations=     9 aa     0.509009       -0.854411       -0.311902    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.91677429     iterations=    13 aa     -1.72133        -1.39866       -0.145422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30405023     iterations=     7 aa     -1.38072        -2.06261        -1.64925    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.91677429     iterations=    14 aa    -0.139112         1.04367         1.63522    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89631287     iterations=     9 aa     0.686002       -0.507913       -0.597150    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.91677429     iterations=    18 aa     -1.53057        -1.59985       -0.696568E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22728020     iterations=    10 aa      1.67337        -1.62119       -0.224672E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26397199     iterations=     9 aa     0.102057E-01    -1.06889        -1.27231    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22728020     iterations=     9 aa     -1.17142        -2.42337        -1.10618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26397199     iterations=    16 aa    -0.502028         2.14572       -0.546826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38943018     iterations=    11 aa     0.902851        -1.12288         2.47902    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26397199     iterations=    11 aa     -1.15009         1.82395       -0.168017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61140752     iterations=    15 aa      1.00958       -0.898761         1.00269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91523646     iterations=     8 aa      1.57263        0.672884        0.901016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26397199     iterations=    15 aa    -0.402258         2.17776       -0.599009    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.91677429     iterations=    16 aa     -2.40260        0.402859        -1.01185    
guidesymopt> BEST orientation guidesym value     -21.91677429     for aa    -0.1391117029         1.043665265         1.635220684     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0295773     RMS=    0.7175023772E-02
guidesymcheck> mean and sd:         0.2918640055        0.3323962470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4997988406        1.4997988406       -3.6287904747
guidesymcheck> mean and sd:         0.3060977752        0.3643030085 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4981007264        1.9319283320       -3.0333070405
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67774 E=    -120.388685691171     steps=   93 RMS= 0.65479E-02 Markov E=    -121.029577339804     t=     4087.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67775 E=    -119.623823185371     steps=  133 RMS= 0.50915E-02 Markov E=    -121.029577339804     t=     4087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67776 E=    -120.315458478643     steps=   94 RMS= 0.76286E-02 Markov E=    -121.029577339804     t=     4087.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67777 E=    -119.977877627659     steps=  110 RMS= 0.72011E-02 Markov E=    -121.029577339804     t=     4087.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67778 E=    -121.389818850135     steps=  100 RMS= 0.76815E-02 Markov E=    -121.029577339804     t=     4087.6
guidesymopt> initial guidesym value for identity orientation=    -19.95609488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.83939753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99706586     iterations=     9 aa      1.50427        0.436494       -0.386138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41871453     iterations=    14 aa     0.814978         1.95165        0.392452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94028106     iterations=    13 aa      1.11886        -1.33941        -1.06433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02641977     iterations=    11 aa    -0.417735        -1.65391        0.146247    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.83939753     iterations=    22 aa      1.07466       -0.404271        -2.14258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58953074     iterations=    10 aa     -2.03971        0.434732         1.68862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58953074     iterations=     9 aa     0.557269        -1.32521        0.417072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55386600     iterations=     8 aa    -0.455850        0.826358        -1.05716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68995523     iterations=    17 aa      2.56711        -1.48505       -0.467262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32572449     iterations=    13 aa     -1.98911        -1.85764        -1.23355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94028106     iterations=    10 aa     0.569823         2.12550         2.06087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11151313     iterations=    13 aa    -0.662387       -0.858290E-02     2.12511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55386600     iterations=     9 aa    -0.413796        0.859382        -1.15926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94028106     iterations=    13 aa     -1.51117        0.692538E-01    0.198292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68995523     iterations=     8 aa      2.73786        0.671192       -0.182585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39089753     iterations=    19 aa      1.07955       -0.791290E-01     1.49096    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.83939753     iterations=    14 aa     0.494269        0.779378        0.358717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32572449     iterations=    13 aa     -1.11018       -0.527866         2.64617    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98539003     iterations=     6 aa      2.11200       -0.773178        -2.14448    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.83939753     iterations=     7 aa     0.989445        -1.03525        -2.89593    
guidesymopt> BEST orientation guidesym value     -21.83939753     for aa     0.4942688304        0.7793784025        0.3587166940     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3898189     RMS=    0.7681503069E-02
guidesymcheck> mean and sd:         0.3176357106        0.3922796460 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.8724913454        1.8724913454       -3.3532140455
guidesymcheck> mean and sd:         0.3127631658        0.3731926926 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4653021779        1.9552079337       -3.0385092548
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67779 E=    -121.396539225074     steps=   62 RMS= 0.53468E-02 Markov E=    -121.389818850135     t=     4087.6
guidesymopt> initial guidesym value for identity orientation=    -19.83785762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46855355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04575283     iterations=     8 aa      1.93427        -2.44940        -1.22106    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46855355     iterations=    13 aa    -0.395562E-01   -0.956291        -1.16454    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85783607     iterations=    12 aa     0.784867         1.96684         1.94411    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85783607     iterations=    11 aa     0.819558         1.93449         1.92027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98452273     iterations=     7 aa     -2.71520       -0.906810        0.192605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62861234     iterations=     7 aa     0.954381         1.51685        -1.03617    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53169056     iterations=    11 aa     0.719278         3.03345         1.46742    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.82112197     iterations=     9 aa     0.616403        0.670531        0.329608E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.82112197     iterations=    10 aa    -0.668838E-01    -2.34612        0.755012    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15290926     iterations=    15 aa    -0.623655         2.20484        0.995924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48259834     iterations=    17 aa     0.820046         1.12403        -2.48139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98452273     iterations=    11 aa     -2.84013       -0.602853E-02    0.585394E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13410248     iterations=    14 aa    -0.778096       -0.554662        0.199556    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62861234     iterations=    10 aa      1.10853        -1.08928         1.05584    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.82112197     iterations=    12 aa    -0.652020        -2.18175        0.489808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98452273     iterations=     8 aa     -2.69758        0.894925       -0.809798E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85783607     iterations=    12 aa      1.54922       -0.544622       -0.236228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16189923     iterations=    17 aa    -0.632004        0.133973         1.79148    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.82112197     iterations=    15 aa     -2.21015       -0.630209       -0.586272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15290926     iterations=    12 aa     0.235325        -1.11711         1.45498    
guidesymopt> BEST orientation guidesym value     -21.82112197     for aa    -0.6688384842E-01    -2.346117620        0.7550121498     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.3965392     RMS=    0.5346760122E-02
guidesymcheck> mean and sd:         0.3543050155        0.4566590061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.2860809302        2.2860809302       -2.8817645128
guidesymcheck> mean and sd:         0.3594611686        0.5101481716 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.9291930224        3.9702919261       -3.0143739354
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67780 E=    -121.493837561743     steps=   87 RMS= 0.77236E-02 Markov E=    -121.396539225074     t=     4087.7
guidesymopt> initial guidesym value for identity orientation=    -19.82791002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64038207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21814962     iterations=    14 aa    -0.853736       -0.542365       -0.632529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09895581     iterations=     6 aa    -0.543655         2.11320         1.31687    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.79212427     iterations=    16 aa     0.752872        0.557726       -0.365236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43979849     iterations=     7 aa      1.22089       -0.692854         1.32576    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.79212427     iterations=    10 aa     0.760734        0.548296       -0.389432    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19067434     iterations=    13 aa     0.734211       -0.730277       -0.268936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77198111     iterations=    12 aa     -1.86084         1.19469       -0.279370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21814962     iterations=    13 aa     -1.19295        0.840391        -2.69133    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.79212427     iterations=    12 aa     -2.26517         1.42402        -1.32393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09895581     iterations=     8 aa    -0.202708         2.09586         1.13919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70180439     iterations=    10 aa    -0.268797         1.87567        -1.92953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22451379     iterations=    11 aa     -2.39786       -0.642354         1.21171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19067434     iterations=    10 aa     -2.22865       -0.336367        0.903450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22451379     iterations=    13 aa     0.899622       -0.454016        0.787129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21814962     iterations=    12 aa    -0.889549         2.23364         1.12192    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.79212427     iterations=    13 aa     0.444089        -2.36494        0.963192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43979849     iterations=    15 aa     -2.23196        0.161879         1.57025    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83295097     iterations=     8 aa     -2.64096         1.11260       -0.163525    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.79212427     iterations=    19 aa     -2.40138        0.719553        -1.13700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36917466     iterations=    16 aa    -0.129886        -2.55656        -1.08429    
guidesymopt> BEST orientation guidesym value     -21.79212427     for aa     0.4440890395        -2.364944587        0.9631916955     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4938376     RMS=    0.7723550769E-02
guidesymcheck> mean and sd:         0.3385922166        0.4143587106 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3443466181        0.4217718700 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67781 E=    -121.605171481154     steps=   84 RMS= 0.74342E-02 Markov E=    -121.493837561743     t=     4087.8
guidesymopt> initial guidesym value for identity orientation=    -19.92726917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59440361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13034740     iterations=     9 aa     0.704575        0.923218        -2.64270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59640797     iterations=     8 aa     -1.43407       -0.901382        -2.11590    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24175628     iterations=    12 aa      1.12789        0.880257         2.69542    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61442696     iterations=     8 aa     -1.09649        -1.41709         1.63288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59640797     iterations=    15 aa     -1.39212       -0.931011        -2.07461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19429054     iterations=    17 aa      1.66973         1.44861        0.197597    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74510282     iterations=     4 aa     -2.15502        0.384246        0.180448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15358189     iterations=    10 aa    -0.954752        0.640337        -2.83276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13034740     iterations=    10 aa      1.21553        -1.99037       -0.232940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11524045     iterations=    10 aa     -1.24450       -0.383747       -0.819917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75757570     iterations=    22 aa     -1.11521        -1.23974        0.990374E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24175628     iterations=    19 aa     0.971801       -0.314183        0.997927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67738724     iterations=     7 aa     -1.13778         2.21321       -0.682966    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.59440361     iterations=    19 aa      1.04642       -0.863450E-01    -1.70364    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18300515     iterations=    13 aa    -0.682226        0.673607        0.150261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86290753     iterations=    12 aa     0.554159         1.24955       -0.187444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61442696     iterations=    10 aa     0.763188        -1.68014        -1.48285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60069374     iterations=    14 aa    -0.382438        0.250282        -2.17293    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59440361     iterations=    14 aa     -2.42753        0.403677        -1.02439    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11524045     iterations=     9 aa     -1.01862       -0.746586       -0.247137    
guidesymopt> BEST orientation guidesym value     -21.59440361     for aa     0.3337709630        0.8723858323        0.6728223821     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6051715     RMS=    0.7434227117E-02
guidesymcheck> mean and sd:         0.3950418349        0.4566901911 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3627954115        0.4048695818 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67782 E=    -121.791537896475     steps=  138 RMS= 0.48962E-02 Markov E=    -121.605171481154     t=     4087.9
guidesymopt> initial guidesym value for identity orientation=    -19.84461176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54628122    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77468166     iterations=    13 aa      1.58577        0.175727E-01    0.258114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26642309     iterations=    11 aa     0.974052        -1.74498       -0.357824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10703896     iterations=    12 aa     -2.61855       -0.801269       -0.607031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26642309     iterations=     8 aa    -0.763769        0.875245       -0.120701    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77468166     iterations=    14 aa    -0.988339         1.38993        -1.23326    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10703896     iterations=     7 aa     0.145556        0.530801        0.197209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62262923     iterations=    15 aa    -0.402223        0.552843E-01    -1.27453    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.68078648     iterations=    15 aa     0.375488        0.823017        0.531763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54628122     iterations=    12 aa    -0.137610        -1.00851        -1.40437    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77468166     iterations=    13 aa      1.34135       -0.914011       -0.691157    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54628122     iterations=    30 aa      1.11472        0.171483         2.00563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77468166     iterations=    15 aa     0.792916        -1.60862        -1.45459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54628122     iterations=    11 aa      1.14540        0.385585         2.30615    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.68078648     iterations=    16 aa     0.414145        0.800107        0.439399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77468166     iterations=    10 aa      1.00922         1.61953         1.73905    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.68078648     iterations=    16 aa     0.686395        0.576880       -0.295665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07874345     iterations=    11 aa     -2.81291       -0.356728        0.110400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62262923     iterations=    12 aa    -0.390056        0.246011        -2.11279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77468166     iterations=    10 aa      1.41365       -0.760059       -0.529435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42362042     iterations=     7 aa      1.64215         1.33971       -0.192813    
guidesymopt> BEST orientation guidesym value     -21.68078648     for aa     0.3754883766        0.8230174163        0.5317631701     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7915379     RMS=    0.4896239338E-02
guidesymcheck> mean and sd:         0.3426413247        0.3970789764 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6970543229        1.6970543229       -3.0734782533
guidesymcheck> mean and sd:         0.3421885306        0.4005673989 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7835454533        2.7254918284       -3.7344010808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67783 E=    -120.513246718516     steps=   79 RMS= 0.77659E-02 Markov E=    -121.791537896475     t=     4088.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67784 E=    -121.143459177698     steps=   67 RMS= 0.79648E-02 Markov E=    -121.791537896475     t=     4088.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67785 E=    -121.401732077244     steps=   56 RMS= 0.62847E-02 Markov E=    -121.791537896475     t=     4088.1
guidesymopt> initial guidesym value for identity orientation=    -19.95268163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69201498    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.43905511     iterations=    10 aa     -1.07142        0.798853         2.81491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69201498     iterations=    16 aa     0.173054         2.35849       -0.730964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77029437     iterations=     6 aa    -0.296662        -2.21115        -2.19427    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50866831     iterations=    10 aa    -0.700185        0.675889       -0.309900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28387072     iterations=    14 aa     0.427513       -0.753951         2.40477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50866831     iterations=    24 aa      1.93551         1.73505         1.32856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93015856     iterations=    12 aa     0.521334        -1.88303         1.53950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16815902     iterations=    13 aa    -0.523528       -0.458452         2.74180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36856432     iterations=    22 aa     0.392877        0.370047       -0.860861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69201498     iterations=     9 aa     0.110247       -0.920340       -0.956914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59718040     iterations=    19 aa     -1.33842         1.69187       -0.263160    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.43905511     iterations=     8 aa     -2.46358        0.336064E-01   -0.956739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59718040     iterations=    12 aa    -0.710606         2.10347       -0.651191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77029437     iterations=    15 aa      1.36361         1.07543         1.23717    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17408060     iterations=    14 aa     -2.07636         1.99360       -0.251570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50866831     iterations=    16 aa    -0.972109        0.201697        0.725562    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.43905511     iterations=    11 aa     0.872840        0.334817        -1.07583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50866831     iterations=    11 aa    -0.741995        -2.44691        -1.28356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87632800     iterations=    17 aa      1.58666        -1.00203        -1.75363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69201498     iterations=    23 aa     -2.43895        -1.15172         1.26081    
guidesymopt> BEST orientation guidesym value     -21.43905511     for aa     -1.071417529        0.7988526548         2.814911322     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4017321     RMS=    0.6284733314E-02
guidesymcheck> mean and sd:         0.4091191460        0.5720797936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        3.4473685042        3.4473685042       -3.5299801311
guidesymcheck> mean and sd:         0.3856664874        0.4772646742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.5378900010        3.3763600068       -3.0453360830
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67786 E=    -120.464568323037     steps=  100 RMS= 0.79267E-02 Markov E=    -121.401732077244     t=     4088.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67787 E=    -119.902277678026     steps=  119 RMS= 0.78242E-02 Markov E=    -121.401732077244     t=     4088.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67788 E=    -121.401298171955     steps=   47 RMS= 0.79152E-02 Markov E=    -121.401732077244     t=     4088.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67789 E=    -121.442551999677     steps=   99 RMS= 0.66631E-02 Markov E=    -121.401298171955     t=     4088.3
guidesymopt> initial guidesym value for identity orientation=    -19.93247225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27547243    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31491427     iterations=     7 aa      1.10530        0.269088         1.64455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94225160     iterations=    10 aa    -0.753889         1.63998         1.88840    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31491427     iterations=     9 aa     0.277158        -1.02740        -1.16315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10635861     iterations=    10 aa    -0.870121       -0.936959        0.557910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16208973     iterations=    18 aa      2.67494        -1.41433        0.790106    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84089234     iterations=     9 aa     0.712159        -1.68641        -1.48897    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.81775015     iterations=    29 aa    -0.982940        0.895663         2.78111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48719999     iterations=     7 aa    -0.878708        0.720905        0.180484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84089234     iterations=    12 aa      1.17966        -1.20233       -0.945308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31491427     iterations=     8 aa      1.03332       -0.143403        0.969096    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61156598     iterations=     7 aa      2.69705        0.727806       -0.109921    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68113511     iterations=     9 aa    -0.445848        -1.31833       -0.971730    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68113511     iterations=    14 aa     0.344029        -1.28006        0.209316E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68113511     iterations=    11 aa      1.78055        0.148863         2.25752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84089234     iterations=    13 aa      1.18813        -1.19059       -0.932619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25775234     iterations=     9 aa      2.16925        0.482186       -0.649831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91933869     iterations=     9 aa    -0.800402         1.89688         2.12684    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31491427     iterations=    11 aa     -1.79006         1.18184        0.997362E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91933869     iterations=    11 aa      1.42510        0.569831       -0.230737    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.81775015     iterations=    14 aa    -0.240997         1.00067         1.74265    
guidesymopt> BEST orientation guidesym value     -21.81775015     for aa    -0.9829404089        0.8956625323         2.781107086     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4425520     RMS=    0.6663104492E-02
guidesymcheck> mean and sd:         0.3345930059        0.4364376829 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.1745722760        2.1745722760       -2.7902212185
guidesymcheck> mean and sd:         0.3634565497        0.4845959109 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8622223279        3.4483885028       -3.7062833298
      11        2.0603071473        2.6967294380       -3.7184102939
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67790 E=     -119.5588119395 steps=   91 RMS= 0.79524E-02                               t=     4088.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67791 E=     -121.4433997163 steps=   33 RMS= 0.52712E-02                               t=     4088.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67792 E=    -121.442701964319     steps=   89 RMS= 0.57772E-02 Markov E=    -121.442551999677     t=     4088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67793 E=    -120.470764083646     steps=   78 RMS= 0.71235E-02 Markov E=    -121.442701964319     t=     4088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67794 E=    -121.429738657141     steps=   61 RMS= 0.45063E-02 Markov E=    -121.442701964319     t=     4088.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67795 E=    -121.429550334940     steps=   85 RMS= 0.51680E-02 Markov E=    -121.442701964319     t=     4088.6
guidesymopt> initial guidesym value for identity orientation=    -19.98526566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78514700    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87412215     iterations=    14 aa      1.34447         1.89080        -1.61844    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04861338     iterations=     8 aa     -1.20922         1.04867       -0.864674    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.96488164     iterations=    13 aa     -1.75691        -1.41123       -0.188317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14438409     iterations=     8 aa     0.312214        0.105367        0.852537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20868852     iterations=    12 aa    -0.879013        -1.22007        -2.72051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84568229     iterations=    10 aa     0.845408         1.76230       -0.939542    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78514700     iterations=     8 aa      1.57005         2.34417        0.227741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95086446     iterations=     6 aa     -1.91325        -1.16578        0.685070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42973879     iterations=     9 aa    -0.924024        0.187336        0.765602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36423375     iterations=     9 aa      2.17270        0.633918         1.30911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42973879     iterations=    16 aa     0.954170        -2.07775       -0.568568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78514700     iterations=     7 aa    -0.293587       -0.191023        0.139199    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.96488164     iterations=     7 aa     0.921926        -2.34721         1.07484    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78514700     iterations=     7 aa    -0.272800       -0.222120        0.350046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90777004     iterations=     7 aa      1.74253        -1.31979         1.82013    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16527316     iterations=    13 aa    -0.920826        0.363742         1.06197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78514700     iterations=     9 aa    -0.277376       -0.215674        0.305612    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10975861     iterations=     9 aa     0.292982         2.10870         1.23263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84568229     iterations=    11 aa     0.928362         1.73709       -0.996147    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.96488164     iterations=    10 aa      3.04893       -0.960121         1.40442    
guidesymopt> BEST orientation guidesym value     -21.96488164     for aa      3.048931591       -0.9601213224         1.404422397     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4295503     RMS=    0.5168014759E-02
guidesymcheck> mean and sd:         0.3281651736        0.4607158257 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.9348058408        1.9348058408       -3.3244076927
      12        2.0655900512        2.0655900512       -3.8001308427
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67796 E=     -121.4290541236 steps=   56 RMS= 0.68373E-02                               t=     4088.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67797 E=     -119.7547550293 steps=   66 RMS= 0.58588E-02                               t=     4088.7
guidesymcheck> mean and sd:         0.3113065422        0.4225100194 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8994103595        3.9650004107       -3.8007291868
      58        1.9348058408        3.0994212567       -2.9603718150
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67798 E=     -120.5420005660 steps=   54 RMS= 0.66536E-02                               t=     4088.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67799 E=     -121.0122568836 steps=   78 RMS= 0.70291E-02                               t=     4088.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67800 E=    -120.255448282182     steps=   68 RMS= 0.73974E-02 Markov E=    -121.429550334940     t=     4088.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67801 E=    -120.509228811610     steps=   78 RMS= 0.70674E-02 Markov E=    -121.429550334940     t=     4088.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67802 E=    -120.935994134903     steps=   54 RMS= 0.47533E-02 Markov E=    -121.429550334940     t=     4088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67803 E=    -119.393404183031     steps=  102 RMS= 0.64799E-02 Markov E=    -121.429550334940     t=     4088.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67804 E=    -120.399721970364     steps=  103 RMS= 0.55845E-02 Markov E=    -121.429550334940     t=     4089.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67805 E=    -121.062272347895     steps=   70 RMS= 0.53150E-02 Markov E=    -121.429550334940     t=     4089.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67806 E=    -121.428853835472     steps=   86 RMS= 0.74882E-02 Markov E=    -121.429550334940     t=     4089.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67807 E=    -120.047064803491     steps=   74 RMS= 0.53832E-02 Markov E=    -121.428853835472     t=     4089.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67808 E=    -121.429453659508     steps=   59 RMS= 0.47537E-02 Markov E=    -121.428853835472     t=     4089.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67809 E=    -121.442699009650     steps=   52 RMS= 0.78852E-02 Markov E=    -121.429453659508     t=     4089.2
guidesymopt> initial guidesym value for identity orientation=    -20.07266118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29303309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39689774     iterations=    12 aa     -1.19488        0.155370        -1.91204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92959337     iterations=     6 aa     -1.65426        0.726087        -2.00440    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49746273     iterations=    14 aa    -0.417209         2.21486       -0.805776    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79675279     iterations=    10 aa     -1.57441         1.15146        0.943376    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39699104     iterations=    11 aa      2.28687       -0.329053        0.844905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42193012     iterations=    12 aa     0.354914       -0.870960         2.03079    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.73014495     iterations=    13 aa     -2.08095       -0.947580       -0.455647    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49746273     iterations=    23 aa     -1.72198         1.26651        0.487303E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39699104     iterations=    13 aa    -0.390788E-01     1.02763        -1.13749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91831638     iterations=    12 aa     0.759834        0.840869         1.53281    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.73014495     iterations=    13 aa     0.203641        0.908796        0.921461    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87547386     iterations=     6 aa    -0.505455         1.83847        0.934371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02021608     iterations=     9 aa      1.07991        -1.33783        -1.08496    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14890214     iterations=    17 aa    -0.202591E-01    0.740054       -0.903397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49746273     iterations=     9 aa     -2.19383        -1.07864         1.21569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29303309     iterations=     7 aa      1.86342        -1.81065        -1.26462    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23211787     iterations=     7 aa     0.957431        0.801945        -1.83154    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10669262     iterations=    12 aa      1.40663         1.28621        0.335120    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.73014495     iterations=    11 aa     0.976047        0.990289E-01    -1.39760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02021608     iterations=    12 aa    -0.898061        -1.70412         1.90129    
guidesymopt> BEST orientation guidesym value     -21.73014495     for aa     0.9760468667        0.9902893619E-01    -1.397603276     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4426990     RMS=    0.7885157855E-02
guidesymcheck> mean and sd:         0.3645803518        0.4865587256 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.3566045415        2.3566045415       -2.8015055201
guidesymcheck> mean and sd:         0.4093858418        0.5851240523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.2184608002        4.8968683191       -3.7142197088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67810 E=    -121.211696875195     steps=  128 RMS= 0.65632E-02 Markov E=    -121.442699009650     t=     4089.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67811 E=    -119.486584728606     steps=   91 RMS= 0.57640E-02 Markov E=    -121.442699009650     t=     4089.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67812 E=    -120.203170756954     steps=  106 RMS= 0.74172E-02 Markov E=    -121.442699009650     t=     4089.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67813 E=    -119.799848755199     steps=  101 RMS= 0.66608E-02 Markov E=    -121.442699009650     t=     4089.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67814 E=    -119.622088988690     steps=  122 RMS= 0.70562E-02 Markov E=    -121.442699009650     t=     4089.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67815 E=    -121.429646226187     steps=   74 RMS= 0.63098E-02 Markov E=    -121.442699009650     t=     4089.6
guidesymopt> initial guidesym value for identity orientation=    -20.10636475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23335690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.66165256     iterations=    13 aa      1.08046        0.815970         2.26308    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.82943895     iterations=     8 aa    -0.653936        -2.18685        0.449308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53877988     iterations=     9 aa    -0.692914E-01    -1.04856        0.947045    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.82943895     iterations=    20 aa      1.02434       -0.473149E-01    -1.67373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17793772     iterations=     9 aa      1.43848        -1.99750        -1.65515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32678271     iterations=     8 aa    -0.540412        -1.06239        -1.67794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23335690     iterations=    18 aa     -1.54778         2.66791        0.569731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32750924     iterations=     8 aa      2.59136        0.998702E-01     1.51546    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07762524     iterations=     8 aa     0.288427        0.221199        -2.33185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.35963704     iterations=     7 aa     -1.49788       -0.464976        0.751194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02984684     iterations=     9 aa     -2.16319        0.362225         1.52845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17793772     iterations=     8 aa      1.58441        -1.77902        -1.56722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.35963704     iterations=     9 aa      1.28875        -1.08255       -0.804619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35664368     iterations=     9 aa    -0.134832        -1.06790         1.66536    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66165256     iterations=    12 aa      1.05987        0.893698         2.35127    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02984684     iterations=    14 aa      1.06971       -0.870698         1.11753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38710855     iterations=    10 aa     0.361192        -2.18389       -0.541121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02984684     iterations=    17 aa      1.87291        0.562409         2.58483    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.82943895     iterations=    10 aa     0.679064        0.592697       -0.264683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.23335690     iterations=    22 aa     -1.42161         2.71967        0.565961    
guidesymopt> BEST orientation guidesym value     -21.82943895     for aa      1.024342622       -0.4731489689E-01    -1.673726216     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4296462     RMS=    0.6309799903E-02
guidesymcheck> mean and sd:         0.3477196527        0.4584072515 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.9396286396        1.9396286396       -3.8014388233
      58        2.0492255590        2.0492255590       -2.7179696287
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67816 E=     -120.5424687310 steps=   50 RMS= 0.63496E-02                               t=     4089.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67817 E=     -120.8458298652 steps=   55 RMS= 0.70517E-02                               t=     4089.7
guidesymcheck> mean and sd:         0.4032533662        0.5958421055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        3.1627280801        5.1023567198       -2.2851951494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67818 E=    -120.449118932973     steps=   83 RMS= 0.69636E-02 Markov E=    -121.429646226187     t=     4089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67819 E=    -121.428628984310     steps=   59 RMS= 0.71692E-02 Markov E=    -121.429646226187     t=     4089.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67820 E=    -120.641602742629     steps=  133 RMS= 0.65686E-02 Markov E=    -121.428628984310     t=     4089.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67821 E=    -121.442555012009     steps=   51 RMS= 0.74993E-02 Markov E=    -121.428628984310     t=     4089.8
guidesymopt> initial guidesym value for identity orientation=    -20.11798254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70389602    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70389602     iterations=    11 aa     -2.25645        0.135528E-02    0.675507    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20007335     iterations=    21 aa     -2.06446         2.01386       -0.296093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70389602     iterations=    30 aa      2.88496         1.49197        -1.50997    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10835890     iterations=     6 aa    -0.329940         1.84499         1.84443    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70389602     iterations=    21 aa     -2.16767        0.433153        0.462073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69595201     iterations=    15 aa     0.231772         1.12797        -2.19230    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70389602     iterations=    16 aa     0.891134       -0.394054        0.348402    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97297692     iterations=     8 aa     -1.65182         1.07065         1.00804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70389602     iterations=    11 aa      1.04139        0.920443E-01     1.27025    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.02398332     iterations=     9 aa      2.69373        -1.00571       -0.410323    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.80335898     iterations=     8 aa    -0.334300        -2.29223        0.589151    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.09943561     iterations=    17 aa    -0.424521        -2.23158        -2.19602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97297692     iterations=     8 aa     -2.19773        0.221476         1.57516    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09943561     iterations=    14 aa      1.08878         1.58067         1.68819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20007335     iterations=    12 aa     0.287900       -0.153006       -0.819497    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26704163     iterations=     9 aa      1.53967        -1.53816        0.738293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44796480     iterations=    16 aa    -0.450708       -0.641720        0.131170    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70389602     iterations=    25 aa     -1.07840         1.94088       -0.516677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04584634     iterations=     8 aa     -1.97126        -2.19044       -0.296430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97297692     iterations=    18 aa    -0.787899        -1.21017        -1.40606    
guidesymopt> BEST orientation guidesym value     -21.80335898     for aa    -0.3343000245        -2.292227287        0.5891507779     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4425550     RMS=    0.7499257744E-02
guidesymcheck> mean and sd:         0.4279856266        0.7403037776 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        3.2678099850        3.2678099850       -3.7151600996
       9        4.5076157809        4.5076157809       -3.5078311452
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67822 E=     -120.5208288829 steps=   82 RMS= 0.74286E-02                               t=     4089.9
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67823 E=     -121.2564333525 steps=   82 RMS= 0.68876E-02                               t=     4090.0
guidesymcheck> mean and sd:         0.3422304820        0.4575961719 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.8345607456        2.9258859999       -3.6880952631
      58        2.1461528897        2.6081251900       -3.2019648804
guidesymcheck> suggest replacing atom       58 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67824 E=     -120.5385430141 steps=   44 RMS= 0.58109E-02                               t=     4090.0
guidesymcheck> suggest replacing atom       52 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67825 E=     -120.3616070419 steps=   46 RMS= 0.79542E-02                               t=     4090.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67826 E=    -120.824870551151     steps=   83 RMS= 0.55758E-02 Markov E=    -121.442555012009     t=     4090.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67827 E=    -121.442996387495     steps=   55 RMS= 0.78133E-02 Markov E=    -121.442555012009     t=     4090.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67828 E=    -120.783948681874     steps=   75 RMS= 0.63910E-02 Markov E=    -121.442996387495     t=     4090.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67829 E=    -120.513508727015     steps=  104 RMS= 0.78487E-02 Markov E=    -121.442996387495     t=     4090.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67830 E=    -120.659824398199     steps=   89 RMS= 0.61453E-02 Markov E=    -121.442996387495     t=     4090.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67831 E=    -121.429481796098     steps=   99 RMS= 0.43418E-02 Markov E=    -121.442996387495     t=     4090.3
guidesymopt> initial guidesym value for identity orientation=    -20.13717313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32436663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46621143     iterations=    12 aa     0.237227        -2.14292       -0.585003    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.01054521     iterations=    10 aa      1.08953       -0.858635         1.14966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46621143     iterations=    11 aa      1.23174        -1.70097        0.286471E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07696504     iterations=     8 aa     0.915556E-01     1.46334         2.60403    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46621143     iterations=    15 aa     0.133045        -2.16375       -0.641001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55986722     iterations=    17 aa     0.201562        -1.09241         1.38246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46621143     iterations=    19 aa      1.93859       -0.953220        0.605857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28466483     iterations=    15 aa     -1.16113         2.19379       -0.171674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76537651     iterations=     8 aa    -0.850340        0.310559        0.436157    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.91589267     iterations=    11 aa     -1.43202        -1.72442        0.165968E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17690181     iterations=    11 aa    -0.456908        0.183361        0.754283    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.91589267     iterations=    13 aa     -2.36636         1.21621        -1.25055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01054521     iterations=    14 aa    -0.585966         1.75257        0.135994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.36449864     iterations=    17 aa     -1.44462        0.470360       -0.225829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97508182     iterations=    19 aa     0.157653         1.57756        0.856608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.32436663     iterations=    15 aa    -0.773268E-01     2.91812        0.470224    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.91589267     iterations=     9 aa     -2.17340       -0.762156       -0.557892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55986722     iterations=    10 aa     -2.37105         1.44295         1.54030    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.91589267     iterations=     9 aa     0.914246        0.260038        -1.08690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68312929     iterations=    12 aa    -0.541745        -1.28709        -2.35752    
guidesymopt> BEST orientation guidesym value     -21.91589267     for aa     -1.432022094        -1.724418773        0.1659677866E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4294818     RMS=    0.4341765778E-02
guidesymcheck> mean and sd:         0.3369244821        0.4297550418 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8779582829        1.8779582829       -3.1152365822
guidesymcheck> mean and sd:         0.3280264244        0.4149979704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.0671878943        3.1863212062       -2.7190067016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67832 E=    -119.694139366074     steps=   70 RMS= 0.76623E-02 Markov E=    -121.429481796098     t=     4090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67833 E=    -121.092785976180     steps=   92 RMS= 0.69936E-02 Markov E=    -121.429481796098     t=     4090.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67834 E=    -120.907483235910     steps=   63 RMS= 0.48651E-02 Markov E=    -121.429481796098     t=     4090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67835 E=    -121.428687918467     steps=   53 RMS= 0.78933E-02 Markov E=    -121.429481796098     t=     4090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67836 E=    -121.188952961969     steps=   59 RMS= 0.75966E-02 Markov E=    -121.428687918467     t=     4090.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67837 E=    -119.890041542794     steps=   91 RMS= 0.75969E-02 Markov E=    -121.428687918467     t=     4090.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67838 E=    -121.057752890065     steps=  105 RMS= 0.69388E-02 Markov E=    -121.428687918467     t=     4090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67839 E=    -121.429599819403     steps=   68 RMS= 0.47096E-02 Markov E=    -121.428687918467     t=     4090.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67840 E=    -120.502934280204     steps=  119 RMS= 0.56963E-02 Markov E=    -121.429599819403     t=     4090.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67841 E=    -121.246135962172     steps=   64 RMS= 0.50843E-02 Markov E=    -121.429599819403     t=     4090.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67842 E=    -120.441218946585     steps=   83 RMS= 0.63890E-02 Markov E=    -121.429599819403     t=     4090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67843 E=    -121.429212407593     steps=  101 RMS= 0.73605E-02 Markov E=    -121.429599819403     t=     4090.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67844 E=    -121.031681156287     steps=   80 RMS= 0.51206E-02 Markov E=    -121.429212407593     t=     4091.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67845 E=    -120.997664185205     steps=   60 RMS= 0.69709E-02 Markov E=    -121.429212407593     t=     4091.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67846 E=    -120.350120521673     steps=   83 RMS= 0.66485E-02 Markov E=    -121.429212407593     t=     4091.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67847 E=    -120.351057111081     steps=  112 RMS= 0.75309E-02 Markov E=    -121.429212407593     t=     4091.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67848 E=    -121.429645494038     steps=   84 RMS= 0.48071E-02 Markov E=    -121.429212407593     t=     4091.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67849 E=    -121.179381514246     steps=   58 RMS= 0.62710E-02 Markov E=    -121.429645494038     t=     4091.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67850 E=    -120.960170762222     steps=   70 RMS= 0.70072E-02 Markov E=    -121.429645494038     t=     4091.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67851 E=    -121.429186850720     steps=   59 RMS= 0.63527E-02 Markov E=    -121.429645494038     t=     4091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67852 E=    -120.394363905740     steps=  125 RMS= 0.74858E-02 Markov E=    -121.429186850720     t=     4091.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67853 E=    -120.925735321549     steps=  112 RMS= 0.68064E-02 Markov E=    -121.429186850720     t=     4091.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67854 E=    -120.624576383690     steps=   64 RMS= 0.70370E-02 Markov E=    -121.429186850720     t=     4091.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67855 E=    -118.932449206380     steps=   86 RMS= 0.77962E-02 Markov E=    -121.429186850720     t=     4091.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67856 E=    -121.429045228178     steps=   71 RMS= 0.60083E-02 Markov E=    -121.429186850720     t=     4091.5
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67857 E=    -121.429527624208     steps=   63 RMS= 0.54708E-02 Markov E=    -121.429045228178     t=     4091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67858 E=    -121.429029919104     steps=   71 RMS= 0.67590E-02 Markov E=    -121.429527624208     t=     4091.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67859 E=    -121.329238943640     steps=   92 RMS= 0.68279E-02 Markov E=    -121.429029919104     t=     4091.7
guidesymopt> initial guidesym value for identity orientation=    -19.97439375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41015886    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81365597     iterations=    19 aa      2.92357       -0.554055        -2.08460    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.97603533     iterations=    11 aa     -1.85469        -1.29187       -0.264315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36099405     iterations=    12 aa      2.41380       -0.829752        -1.33592    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.97603533     iterations=     8 aa     0.874661        0.320341       -0.936684    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41015886     iterations=    21 aa      1.14141        0.308131         2.26090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11932917     iterations=     9 aa    -0.192566        -2.05400       -0.356117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10010369     iterations=     9 aa    -0.526114        -2.05319         2.16385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10010369     iterations=    10 aa     0.693215         1.97930         2.02012    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.97603533     iterations=    10 aa    -0.845263        0.946733         2.62414    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.97603533     iterations=     9 aa     0.501378        -2.38880        0.933987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41015886     iterations=     7 aa     0.442742       -0.806345       -0.170875    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27894831     iterations=    11 aa      1.06918         1.67443        0.653061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89755579     iterations=    11 aa    -0.404651        0.126119        -1.59940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11932917     iterations=    16 aa    -0.787610        0.840356         1.00110    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41015886     iterations=    11 aa      1.78607         1.95030        -1.27206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22432019     iterations=    12 aa     0.126393        0.401964        0.527157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89755579     iterations=     9 aa    -0.404332        0.134947        -1.63876    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.97603533     iterations=    10 aa    -0.282397        -2.30878        0.625102    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10010369     iterations=    15 aa     0.866833         1.81616         1.89221    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37406378     iterations=     9 aa    -0.511026         1.05685       -0.565585    
guidesymopt> BEST orientation guidesym value     -21.97603533     for aa    -0.2823970659        -2.308778515        0.6251021431     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3292389     RMS=    0.6827872892E-02
guidesymcheck> mean and sd:         0.3121996970        0.4522301817 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       9        1.7609219430        1.7609219430       -3.6252831703
      12        1.8877225980        1.8877225980       -3.8209242378
      11        1.9836929622        1.9836929622       -3.2659228400
guidesymcheck> suggest replacing atom       11 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67860 E=     -120.1174761379 steps=   85 RMS= 0.73098E-02                               t=     4091.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67861 E=     -120.7689015245 steps=   75 RMS= 0.67107E-02                               t=     4091.8
guidesymcheck> mean and sd:         0.3155087440        0.4605526464 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.9836929622        3.0683570200       -3.2135571025
      12        2.0333737377        3.9210963357       -3.4692178389
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67862 E=     -120.7931826102 steps=   54 RMS= 0.70410E-02                               t=     4091.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67863 E=     -120.7824524313 steps=  109 RMS= 0.79302E-02                               t=     4091.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67864 E=    -120.990029180608     steps=   80 RMS= 0.70932E-02 Markov E=    -121.329238943640     t=     4091.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67865 E=    -121.313497585914     steps=   49 RMS= 0.67174E-02 Markov E=    -121.329238943640     t=     4091.9
guidesymopt> initial guidesym value for identity orientation=    -20.00406921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38300758    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48100181     iterations=    17 aa     0.576544       -0.737807        0.129563    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91054973     iterations=     8 aa      1.21205       -0.764871         1.30131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48714249     iterations=    12 aa      1.75229         1.99577         1.27737    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.12355575     iterations=    15 aa      1.06891       -0.485327        -2.33834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.19727469     iterations=     9 aa     -1.13984         1.15949       -0.981227    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.12355575     iterations=    11 aa     0.978522        -2.33529         1.09310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03141112     iterations=     9 aa    -0.451026        0.470563         1.01863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91054973     iterations=    14 aa     0.750267E-01    -1.31562       -0.302139    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.12355575     iterations=    15 aa      1.01907       -0.445447E-01    -1.65689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00279268     iterations=     9 aa     0.650375       -0.789667        -1.01370    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.12355575     iterations=    14 aa    -0.373870         1.01366         1.97312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38085016     iterations=    11 aa     -1.21470        0.265754        -2.10765    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.12355575     iterations=    10 aa     -2.42298        0.893793        -1.15985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48100181     iterations=    15 aa     0.123629       -0.960175       -0.859767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18383480     iterations=     8 aa     -1.44131        -1.70787        -1.07311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18383480     iterations=    15 aa     -1.54974        -1.64508        -1.13072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95929102     iterations=    16 aa     0.252185        -1.90575         1.71738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48100181     iterations=    15 aa    -0.664650       -0.974291        -2.16895    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19727469     iterations=     9 aa     0.533778E-01    -2.07976        -1.97967    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.12355575     iterations=     7 aa      1.01679       -0.934670        -2.87183    
guidesymopt> BEST orientation guidesym value     -22.12355575     for aa      1.068909516       -0.4853269560        -2.338341037     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3134976     RMS=    0.6717383196E-02
guidesymcheck> mean and sd:         0.3017392708        0.4523382330 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.0433944325        2.0433944325       -2.8010658198
      11        2.1321555672        2.1321555672       -3.3463989567
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67866 E=     -120.0797933518 steps=   37 RMS= 0.70603E-02                               t=     4092.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67867 E=     -120.1815168480 steps=   56 RMS= 0.68927E-02                               t=     4092.0
guidesymcheck> mean and sd:         0.2931345219        0.4183819832 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.8707282610        1.9970030387       -3.7447074026
       9        1.9526579710        3.4943704242       -2.9755468838
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67868 E=     -121.0589990729 steps=   80 RMS= 0.76531E-02                               t=     4092.1
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67869 E=     -120.9236921443 steps=  122 RMS= 0.52912E-02                               t=     4092.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67870 E=    -120.498620813177     steps=  107 RMS= 0.62773E-02 Markov E=    -121.313497585914     t=     4092.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67871 E=    -119.858471394111     steps=  101 RMS= 0.77041E-02 Markov E=    -121.313497585914     t=     4092.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67872 E=    -120.277666164804     steps=   85 RMS= 0.66905E-02 Markov E=    -121.313497585914     t=     4092.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67873 E=    -120.587220068908     steps=   69 RMS= 0.62196E-02 Markov E=    -121.313497585914     t=     4092.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67874 E=    -121.227318144465     steps=   72 RMS= 0.62776E-02 Markov E=    -121.313497585914     t=     4092.4
guidesymopt> initial guidesym value for identity orientation=    -19.88805678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.96010898    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.96010898     iterations=    11 aa     -1.54792        -1.62290       -0.678030E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49316380     iterations=    20 aa    -0.810213       -0.516449        0.499812E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.23649675     iterations=    12 aa    -0.409961        0.201734E-01    -1.09111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97354707     iterations=    10 aa     -1.40258       -0.814801       -0.989678E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02687533     iterations=     8 aa      2.46112        0.416770        -1.94713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23012725     iterations=     9 aa     0.528525       -0.774825         2.58879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52287359     iterations=    16 aa     0.299085        -1.08870         1.51148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94622997     iterations=     9 aa      2.02261        -1.63527        0.523638    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24687276     iterations=    14 aa     0.770083       -0.286292         1.47394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97354707     iterations=     7 aa    -0.834332        -1.46059        0.792757    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.96010898     iterations=    14 aa     0.458197        -2.37824        0.908403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.96010898     iterations=     7 aa    -0.877925        0.933647         2.63585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24687276     iterations=     9 aa    -0.198182       -0.779322        -1.30703    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.23649675     iterations=    11 aa      2.76520       -0.564937       -0.361410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49316380     iterations=    11 aa     -1.02361        0.145838        -1.25065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.25706123     iterations=     9 aa      1.60351        0.246406        0.513528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49316380     iterations=    12 aa     -1.02731        0.220660        -1.37744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.23649675     iterations=     9 aa    -0.411685        0.183830        -1.82086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07176355     iterations=    14 aa     -1.09464         2.04408       -0.762559    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07176355     iterations=    10 aa     0.966711        0.125424        0.924823    
guidesymopt> BEST orientation guidesym value     -21.96010898     for aa     -2.437415739        0.8418703622        -1.162505238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2273181     RMS=    0.6277573875E-02
guidesymcheck> mean and sd:         0.3199130880        0.4460957423 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7710503963        1.7710503963       -3.1040354156
      44        2.3089468362        2.3089468362       -3.7083453759
guidesymcheck> suggest replacing atom       44 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67875 E=     -120.8910022898 steps=  133 RMS= 0.62571E-02                               t=     4092.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67876 E=     -120.2447672025 steps=   68 RMS= 0.63087E-02                               t=     4092.5
guidesymcheck> mean and sd:         0.3091084850        0.3935473511 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8301948169        2.6050287954       -2.3992028711
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67877 E=    -120.462970673089     steps=   88 RMS= 0.47626E-02 Markov E=    -121.227318144465     t=     4092.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67878 E=    -120.715489581854     steps=   81 RMS= 0.53142E-02 Markov E=    -121.227318144465     t=     4092.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67879 E=    -120.202442133342     steps=  119 RMS= 0.76714E-02 Markov E=    -121.227318144465     t=     4092.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67880 E=    -119.800248496292     steps=   93 RMS= 0.68865E-02 Markov E=    -121.227318144465     t=     4092.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67881 E=    -120.739758339445     steps=   83 RMS= 0.69410E-02 Markov E=    -121.227318144465     t=     4092.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67882 E=    -120.556792370780     steps=  167 RMS= 0.70376E-02 Markov E=    -121.227318144465     t=     4092.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67883 E=    -120.675776988353     steps=  111 RMS= 0.74791E-02 Markov E=    -121.227318144465     t=     4093.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67884 E=    -119.731658204080     steps=  102 RMS= 0.63990E-02 Markov E=    -121.227318144465     t=     4093.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67885 E=    -121.164590512513     steps=   66 RMS= 0.79006E-02 Markov E=    -121.227318144465     t=     4093.0
guidesymopt> initial guidesym value for identity orientation=    -20.02937557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.03507332    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48947866     iterations=    11 aa      2.37367       -0.224245        0.915041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51569051     iterations=     7 aa     0.687653       -0.772705       -0.272419    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96470432     iterations=     6 aa    -0.662738E-01     1.81637       -0.175135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96470432     iterations=    11 aa     0.966232         1.66439       -0.953433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95037947     iterations=    22 aa     0.197638       -0.714266        -1.30855    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51569051     iterations=     7 aa      1.13804        0.609959         2.11254    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.09159189     iterations=     9 aa    -0.138023       -0.403004         1.48229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46700882     iterations=    12 aa      1.79600         2.69234         1.18233    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48947866     iterations=    13 aa      1.14624        0.810382        -2.79415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51569051     iterations=     7 aa      1.14906        0.280917         1.67841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96470432     iterations=     7 aa     -1.22124       -0.980941        -1.74130    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.03507332     iterations=    10 aa     -1.84874         2.36000        -1.41225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.32366016     iterations=     9 aa    -0.720141        -1.91262         2.07638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.32366016     iterations=    10 aa     -1.37947       -0.981500         1.27271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48947866     iterations=     9 aa     -1.16768       -0.631628         2.62617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09159189     iterations=    12 aa      1.71834        -2.50987       -0.593037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09159189     iterations=     7 aa    -0.303284        0.499615        -2.97468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60065584     iterations=     8 aa    -0.696869       -0.769217       -0.290871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92338026     iterations=     7 aa     -1.90486        0.368804        -2.19012    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.03507332     iterations=    28 aa     0.393805        0.815322        0.477671    
guidesymopt> BEST orientation guidesym value     -22.03507332     for aa     0.3938051143        0.8153220407        0.4776707953     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1645905     RMS=    0.7900610410E-02
guidesymcheck> mean and sd:         0.3262974492        0.4273007848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3134927463        0.4142259942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1122533077        2.9272144097       -3.2722615383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67886 E=    -121.161875276617     steps=   61 RMS= 0.70632E-02 Markov E=    -121.164590512513     t=     4093.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67887 E=    -120.744784088040     steps=   97 RMS= 0.78203E-02 Markov E=    -121.161875276617     t=     4093.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67888 E=    -120.604733780910     steps=   79 RMS= 0.65360E-02 Markov E=    -121.161875276617     t=     4093.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67889 E=    -119.846994325765     steps=  149 RMS= 0.74136E-02 Markov E=    -121.161875276617     t=     4093.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67890 E=    -120.668529702664     steps=  119 RMS= 0.78999E-02 Markov E=    -121.161875276617     t=     4093.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67891 E=    -120.503218835414     steps=  108 RMS= 0.59403E-02 Markov E=    -121.161875276617     t=     4093.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67892 E=    -121.182910492995     steps=  123 RMS= 0.63389E-02 Markov E=    -121.161875276617     t=     4093.5
guidesymopt> initial guidesym value for identity orientation=    -20.07843164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88835274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47987080     iterations=    20 aa     -1.25867         1.16695        -1.11885    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47329996     iterations=    11 aa    -0.776050       -0.646004        0.161420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34107618     iterations=    16 aa     0.414776       -0.544316       -0.621931    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15975325     iterations=     9 aa     0.543541        -2.18963       -0.747657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15975325     iterations=     7 aa     -1.03529        0.929196E-01     1.04963    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47329996     iterations=    18 aa     -1.17030         2.36002         1.43834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05767419     iterations=    28 aa    -0.749788        0.421213        0.406107E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36485498     iterations=    17 aa     -1.17419        0.301799        0.930980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33473914     iterations=    17 aa      1.47447         1.04106        -1.61967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47987080     iterations=    13 aa      1.13723         1.28251         1.33290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33473914     iterations=    13 aa      1.90959        0.613139        -2.01924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03779341     iterations=    16 aa      3.24754         1.07252        0.436379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03779341     iterations=     9 aa     0.124958        0.381178        0.489545    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23991424     iterations=    15 aa    -0.337185        0.113471        -1.80355    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.88835274     iterations=     9 aa     0.944651        0.224223        -1.27675    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.88835274     iterations=    13 aa     -2.45563        0.932927        -1.21764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47329996     iterations=    14 aa     -1.03289        0.799277        -2.25646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36485498     iterations=     9 aa     0.582918E-01     1.29211        -1.46135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34107618     iterations=    17 aa     -2.48013        0.375493        0.378366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47329996     iterations=    16 aa      1.98287        0.814656       -0.253595    
guidesymopt> BEST orientation guidesym value     -21.88835274     for aa     0.9446510096        0.2242226496        -1.276747018     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1829105     RMS=    0.6338942263E-02
guidesymcheck> mean and sd:         0.2717051521        0.3135658359 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6465898794        1.6465898794       -3.1313166049
guidesymcheck> mean and sd:         0.2722862690        0.3143220819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.3912783760        2.4535925804       -3.2223054605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67893 E=    -121.182577503912     steps=   58 RMS= 0.73105E-02 Markov E=    -121.182910492995     t=     4093.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67894 E=    -119.761678072863     steps=   93 RMS= 0.58314E-02 Markov E=    -121.182577503912     t=     4093.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67895 E=    -120.441121053506     steps=   73 RMS= 0.78956E-02 Markov E=    -121.182577503912     t=     4093.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67896 E=    -119.565889241016     steps=   92 RMS= 0.70522E-02 Markov E=    -121.182577503912     t=     4093.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67897 E=    -120.953741081780     steps=   87 RMS= 0.66037E-02 Markov E=    -121.182577503912     t=     4093.8
guidesymopt> initial guidesym value for identity orientation=    -19.92446058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.65413678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91990428     iterations=    15 aa     -1.45786       -0.738304       -0.510902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29058092     iterations=    13 aa     -2.05404        0.509115E-01     2.11600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46291740     iterations=    13 aa      1.57764       -0.231535        0.145764    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.65413678     iterations=     7 aa     -2.19253         1.86441        -1.38553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90941195     iterations=    17 aa     0.446893        -2.56854       -0.321817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22635462     iterations=    16 aa     0.233707        0.984639        -2.18005    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84984703     iterations=     9 aa     0.614294         1.09512         1.76056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01519990     iterations=     9 aa    -0.432498       -0.904747       -0.197455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43928362     iterations=    11 aa      1.14275         1.27216         1.31321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43928362     iterations=    10 aa     -1.26088        -1.17772         1.16187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43928362     iterations=    12 aa     0.957699        -1.49399        -1.52022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28222235     iterations=    13 aa      2.20081         1.45333         1.68415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42900951     iterations=    12 aa     0.124068        -1.12537         1.58161    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87073515     iterations=     8 aa     0.675735        -1.92115        0.109139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68548482     iterations=     7 aa      1.64733         1.07593        0.772483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22639995     iterations=    11 aa    -0.330334        0.103301        -1.80709    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.65413678     iterations=     9 aa     0.372339        0.825601        0.410601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18238816     iterations=    12 aa      1.31610         2.58412       -0.977890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87073515     iterations=     8 aa      1.35451        0.643450        -2.38265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43928362     iterations=    15 aa    -0.309056         2.32783         2.38001    
guidesymopt> BEST orientation guidesym value     -21.65413678     for aa     -2.192531583         1.864412414        -1.385528996     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9537411     RMS=    0.6603693673E-02
guidesymcheck> mean and sd:         0.2861191682        0.3166776697 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.3562951927        1.3562951927       -2.9482013509
      45        1.4899125186        1.4899125186       -2.9050672838
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67898 E=     -120.1180431460 steps=   42 RMS= 0.78628E-02                               t=     4093.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67899 E=     -120.6883096528 steps=   52 RMS= 0.63054E-02                               t=     4093.9
guidesymcheck> mean and sd:         0.2822135192        0.2970324398 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.3964917115        1.6393967247       -3.5853475349
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67900 E=    -119.911526565593     steps=  127 RMS= 0.71740E-02 Markov E=    -120.953741081780     t=     4093.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67901 E=    -119.856308094572     steps=   80 RMS= 0.52886E-02 Markov E=    -120.953741081780     t=     4094.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67902 E=    -121.097302949004     steps=   87 RMS= 0.77221E-02 Markov E=    -120.953741081780     t=     4094.0
guidesymopt> initial guidesym value for identity orientation=    -19.88766308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.61276486    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48814466     iterations=    13 aa    -0.880966       -0.488865       -0.734243    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71247687     iterations=    10 aa      1.56509        0.431773        0.739355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33548874     iterations=    10 aa    -0.261843         1.15150       -0.692462    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36414250     iterations=    10 aa    -0.678022        -1.07457        -2.33841    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36414250     iterations=    11 aa     -2.37797       -0.378302         1.05533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56095823     iterations=    19 aa     0.207433        -1.20775         2.02322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50141802     iterations=     9 aa      2.61819        -1.35744       -0.378731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26410864     iterations=    10 aa      2.49607       -0.420516        0.722780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35546740     iterations=    11 aa    -0.663118        0.543804       -0.166400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71247687     iterations=    10 aa    -0.915080        -1.75769         1.91402    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32295177     iterations=    29 aa     0.343268       -0.791146        -1.06299    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71247687     iterations=    19 aa     0.916945         1.76624         1.90950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42109708     iterations=     9 aa     0.876368E-01    -1.25562       -0.116579    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56095823     iterations=    10 aa     0.658677         2.14195        0.747434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36414250     iterations=     9 aa     0.908084       -0.398329        0.774732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33548874     iterations=     9 aa    -0.421436         1.08531       -0.433461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50141802     iterations=     6 aa    -0.252148        0.380006        -2.95235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33548874     iterations=     8 aa      1.47857        -1.34492        0.280800    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.61276486     iterations=     9 aa    -0.782678        0.929862         2.46059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71247687     iterations=    14 aa      1.49265        0.764544         1.04928    
guidesymopt> BEST orientation guidesym value     -21.61276486     for aa     0.3364674790        0.8441045402        0.5047536074     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0973029     RMS=    0.7722078099E-02
guidesymcheck> mean and sd:         0.3144982670        0.4041033304 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.6723909277        1.6723909277       -3.6739839380
      58        2.3624032830        2.3624032830       -2.9503356154
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67903 E=     -120.9986088172 steps=   70 RMS= 0.79562E-02                               t=     4094.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67904 E=     -120.4723512055 steps=   69 RMS= 0.72652E-02                               t=     4094.1
guidesymcheck> mean and sd:         0.3018958940        0.3292866543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.7090951112        1.8917685796       -3.3724692297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67905 E=    -121.204485325901     steps=  145 RMS= 0.65502E-02 Markov E=    -121.097302949004     t=     4094.2
guidesymopt> initial guidesym value for identity orientation=    -20.24975900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32257994    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77086694     iterations=     9 aa    -0.716457       -0.713804        0.516977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19723894     iterations=    16 aa      1.01777        -1.53795        0.974052    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77086694     iterations=    13 aa      1.42355         1.63972        0.411707    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28731743     iterations=     8 aa     0.924525E-01   -0.556009E-01    -1.22079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12564946     iterations=    12 aa    -0.328891        -1.31863        -2.65248    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99753750     iterations=    11 aa      1.21427         1.50724         1.67331    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.55822463     iterations=     7 aa     0.123398        0.955842         1.02542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29735843     iterations=    14 aa    -0.185718        0.547811       -0.544668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77086694     iterations=    19 aa     -1.03654       -0.138433E-01   -0.890149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36838056     iterations=    13 aa     0.680161        -1.42334         2.22114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77086694     iterations=    25 aa      1.97648        -1.44774        -1.21063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58466135     iterations=     7 aa    -0.167628E-01   -0.888497        -1.29029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99753750     iterations=    13 aa    -0.514618         1.68731        -1.58682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27207763     iterations=     7 aa     0.121968        -1.59706        0.965490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36487224     iterations=     9 aa     -2.01238       -0.507507        -2.18468    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77086694     iterations=    31 aa     0.163697E-01    -1.20526         1.95218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58466135     iterations=     9 aa    -0.472072       -0.908400        -2.13685    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.55822463     iterations=    15 aa     -2.41477        0.975969        -1.23058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75873513     iterations=    11 aa      2.35695         1.38385        0.184913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64232316     iterations=    14 aa     0.379356         1.83745       -0.442041    
guidesymopt> BEST orientation guidesym value     -22.55822463     for aa     0.1233979606        0.9558415122         1.025422289     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2044853     RMS=    0.6550232572E-02
guidesymcheck> mean and sd:         0.2326221574        0.3152905009 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.2130549136        1.2130549136       -3.6058180855
      55        1.4956597221        1.4956597221       -2.6647056528
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67906 E=     -121.0580743772 steps=   56 RMS= 0.75483E-02                               t=     4094.3
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67907 E=     -119.9611803683 steps=   97 RMS= 0.79201E-02                               t=     4094.4
guidesymcheck> mean and sd:         0.2034633135        0.2518151136 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.1988296223        1.5620620620       -2.5310762070
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67908 E=    -119.882646165983     steps=  135 RMS= 0.75775E-02 Markov E=    -121.204485325901     t=     4094.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67909 E=    -119.075144912058     steps=   73 RMS= 0.74583E-02 Markov E=    -121.204485325901     t=     4094.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67910 E=    -121.206798983118     steps=   65 RMS= 0.59822E-02 Markov E=    -121.204485325901     t=     4094.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67911 E=    -120.808602113538     steps=   83 RMS= 0.68236E-02 Markov E=    -121.206798983118     t=     4094.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67912 E=    -121.206057756745     steps=   70 RMS= 0.69020E-02 Markov E=    -121.206798983118     t=     4094.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67913 E=    -121.206813866574     steps=   65 RMS= 0.55127E-02 Markov E=    -121.206057756745     t=     4094.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67914 E=    -120.115396983746     steps=  113 RMS= 0.58413E-02 Markov E=    -121.206813866574     t=     4094.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67915 E=    -121.192519207046     steps=   94 RMS= 0.54168E-02 Markov E=    -121.206813866574     t=     4094.7
guidesymopt> initial guidesym value for identity orientation=    -20.14346232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47081081    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55059637     iterations=    15 aa      1.17347        0.463962         2.08012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41804968     iterations=    13 aa    -0.912011       -0.725633        -3.11726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27733803     iterations=     8 aa      3.06845        0.906032E-01    0.138998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41804968     iterations=    11 aa    -0.259193       -0.824324        -2.04435    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.55059637     iterations=     5 aa     -1.54838         1.45655        0.367673E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.43766582     iterations=    13 aa     -1.35648        -1.76324        0.107580E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24980264     iterations=     9 aa     -2.81054       -0.213686       -0.535953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47619763     iterations=    14 aa     0.621025         1.04462        -2.54884    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.43766582     iterations=    10 aa      2.08951        -1.82735         1.36812    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.43766582     iterations=     8 aa      2.32799        -1.65398         1.40787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53361881     iterations=    13 aa     0.375317        -1.11276         2.13647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41804968     iterations=     8 aa     -1.06311         2.20795       -0.289215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41804968     iterations=    16 aa     -2.44999        -1.30306        0.991372    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.43766582     iterations=    14 aa    -0.250549         1.01618         1.67062    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46976636     iterations=     8 aa     -1.35650        -1.98038        -1.44139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32405545     iterations=    11 aa     0.122156       -0.966533E-01     1.00852    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24947830     iterations=    13 aa     -1.42979         1.81496         1.72616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52152484     iterations=    20 aa      1.94346       -0.393537        0.733273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37079420     iterations=     8 aa      2.59337         1.17269        0.796936    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.43766582     iterations=     8 aa     -2.45850        0.549048        -1.12179    
guidesymopt> BEST orientation guidesym value     -22.43766582     for aa     -1.356478393        -1.763239454        0.1075800432E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.1925192     RMS=    0.5416755730E-02
guidesymcheck> mean and sd:         0.2383154835        0.3210296198 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.2127071645        1.2127071645       -3.0258461932
      11        1.5864508729        1.5864508729       -3.2103347228
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67916 E=     -120.0186734967 steps=   45 RMS= 0.78610E-02                               t=     4094.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67917 E=     -120.9820818128 steps=   46 RMS= 0.77151E-02                               t=     4094.8
guidesymcheck> mean and sd:         0.2728418688        0.3862021101 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8009086451        2.3027876458       -3.4443447408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67918 E=    -120.417160481155     steps=  110 RMS= 0.68038E-02 Markov E=    -121.192519207046     t=     4094.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67919 E=    -119.556791955560     steps=   86 RMS= 0.65212E-02 Markov E=    -121.192519207046     t=     4094.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67920 E=    -121.194000543750     steps=   91 RMS= 0.47868E-02 Markov E=    -121.192519207046     t=     4095.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67921 E=    -121.440771191649     steps=   81 RMS= 0.63040E-02 Markov E=    -121.194000543750     t=     4095.0
guidesymopt> initial guidesym value for identity orientation=    -20.20649346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.30951800    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27603613     iterations=     9 aa     -1.00745        0.158973         1.57896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30209263     iterations=     8 aa      2.20420        0.375426        0.934882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30471229     iterations=     9 aa    -0.256924E-02    0.786184E-01   -0.856224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95786405     iterations=     7 aa    -0.449877        -1.50712        0.427591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45464084     iterations=    11 aa      1.17656        0.180308         1.69911    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.30951800     iterations=    14 aa    -0.775342        -2.11086        0.368970    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50517549     iterations=    20 aa     -1.00175        0.783299        -2.27956    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33553188     iterations=    17 aa     -1.95191         1.42574        0.146318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14704251     iterations=    17 aa      1.74811       -0.520072         1.70742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53893163     iterations=    14 aa     -1.28068        -1.14703         1.60092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50517549     iterations=    12 aa    -0.584253         2.43881         1.24525    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90188640     iterations=    16 aa     0.880296       -0.565198       -0.961831    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95786405     iterations=    12 aa     0.835832        -1.60613         1.58445    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.30951800     iterations=    12 aa     0.810386E-01    0.970305         1.12308    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15292490     iterations=     7 aa     -2.42103        0.413575E-01     1.55130    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84189050     iterations=     6 aa      1.48240         1.01462       -0.415709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14052943     iterations=    13 aa    -0.613924        -1.30264       -0.920628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50517549     iterations=    13 aa      2.09897        0.611709       -0.367992    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.30951800     iterations=     8 aa     0.333721        -2.35733        0.869438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14704251     iterations=    18 aa      1.30478         1.27900        -1.43693    
guidesymopt> BEST orientation guidesym value     -22.30951800     for aa     0.8103855096E-01    0.9703046811         1.123082205     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4407712     RMS=    0.6304021007E-02
guidesymcheck> mean and sd:         0.2478651025        0.3613823125 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.6645821803        1.6645821803       -3.2107186661
       7        1.7312998869        1.7312998869       -3.3835397168
guidesymcheck> suggest replacing atom        7 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67922 E=     -121.2788064033 steps=   67 RMS= 0.72463E-02                               t=     4095.1
guidesymcheck> suggest replacing atom       11 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67923 E=     -120.9831574144 steps=   70 RMS= 0.78335E-02                               t=     4095.2
guidesymcheck> mean and sd:         0.2273743047        0.3199342786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8625432771        3.5938431639       -3.4142678609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67924 E=    -121.441173868563     steps=   84 RMS= 0.69709E-02 Markov E=    -121.440771191649     t=     4095.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67925 E=    -120.984410474906     steps=   80 RMS= 0.78767E-02 Markov E=    -121.441173868563     t=     4095.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67926 E=    -121.393976274240     steps=   65 RMS= 0.70382E-02 Markov E=    -121.441173868563     t=     4095.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17583221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32667718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20533971     iterations=    14 aa    -0.273953         3.05011        0.326448    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95337567     iterations=     9 aa      2.21333       -0.498223E-02   -0.663239    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95337567     iterations=    12 aa    -0.428540       -0.968529         1.05578    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.32412707     iterations=    13 aa     -2.42593        0.119338       -0.966489    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52664240     iterations=    10 aa     0.991634E-01    -2.01008       -0.996812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61630579     iterations=    12 aa     0.220123         1.10412        -1.55766    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94268019     iterations=    10 aa     -2.95080        0.386727        -1.12000    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.32412707     iterations=    13 aa     0.481007        0.781952        0.238769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95337567     iterations=    11 aa      2.09975        -1.21331        -1.18667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11831839     iterations=    10 aa      1.74696       -0.897666         2.10274    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.32412707     iterations=     7 aa     -1.04643        0.885859         2.78169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61630579     iterations=    13 aa    -0.369746        -2.26860       -0.923552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95337567     iterations=    12 aa      1.28923         1.74063        0.417881    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54294971     iterations=     8 aa    -0.813105       -0.740274        -2.79223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17313508     iterations=    14 aa      1.10874       -0.593355         1.43337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11831839     iterations=    10 aa    -0.274236         1.67956        0.689588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54294971     iterations=    12 aa     -2.56905       -0.959517E-02    0.797439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52664240     iterations=    12 aa     -1.01276        -2.04163        -1.58153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53337944     iterations=     8 aa     -1.14519         1.01413       -0.625641    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.32412707     iterations=     8 aa    -0.472002        -2.22623        0.508913    
guidesymopt> BEST orientation guidesym value     -22.32412707     for aa     0.4810068185        0.7819520002        0.2387692621     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3939763     RMS=    0.7038247610E-02
guidesymcheck> mean and sd:         0.2672398074        0.3835689160 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.4461544209        1.4461544209       -3.2803293457
      12        1.8778434346        1.8778434346       -3.6637830045
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67927 E=     -121.0385672776 steps=   76 RMS= 0.69428E-02                               t=     4095.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67928 E=     -121.3953977848 steps=   42 RMS= 0.71318E-02                               t=     4095.4
guidesymcheck> mean and sd:         0.2375061389        0.3372074639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0048963415        2.1464422158       -3.3716990721
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67929 E=    -121.450876597432     steps=   58 RMS= 0.65389E-02 Markov E=    -121.393976274240     t=     4095.4
guidesymopt> initial guidesym value for identity orientation=    -20.16384401    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48787357    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.19214039     iterations=    12 aa     0.522633        0.777082        0.280699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46389352     iterations=    14 aa      2.39726        0.434124         1.17613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25114882     iterations=    10 aa    -0.841892E-02    -2.03919        -2.21007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46389352     iterations=    12 aa      1.88138        -1.10676        0.447907    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46389352     iterations=     9 aa    -0.325410        0.955526       -0.590284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12644868     iterations=     8 aa    -0.206789        0.525136        -2.84897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43391896     iterations=    13 aa     0.501657         2.29380        -1.04310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87382812     iterations=    10 aa      1.34649        -2.31457        0.163633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40363072     iterations=     7 aa      1.92570       -0.694909        0.659914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36257611     iterations=    11 aa    -0.358513E-01    0.883183E-01     1.85676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99360581     iterations=     7 aa      1.80627       -0.989614         1.42458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36257611     iterations=    10 aa     -2.99895       -0.713448       -0.903885E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25114882     iterations=    14 aa     0.178845        -1.95004        -2.09406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12644868     iterations=    10 aa    -0.268005       -0.314691         1.20605    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80143986     iterations=    12 aa     0.838680E-03    -1.22195         1.89169    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13230121     iterations=     8 aa    -0.114295        0.255618        -3.05335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25114882     iterations=    13 aa     -1.65727       -0.117764        0.252907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25114882     iterations=    12 aa     -1.35910         1.06856       -0.858297    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80143986     iterations=    11 aa     0.304008         2.29916         1.03861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48787357     iterations=    18 aa    -0.219308E-01   -0.785580        -1.23659    
guidesymopt> BEST orientation guidesym value     -22.19214039     for aa     0.5226329549        0.7770819731        0.2806985218     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4508766     RMS=    0.6538933963E-02
guidesymcheck> mean and sd:         0.2719666074        0.3811389722 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        1.4190463852        1.4190463852       -3.6357728552
      39        1.4963339784        1.4963339784       -3.2291018931
      28        1.7988679073        1.7988679073       -3.0513973293
guidesymcheck> suggest replacing atom       28 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67930 E=     -120.2118132270 steps=   46 RMS= 0.78361E-02                               t=     4095.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67931 E=     -121.1802113684 steps=   45 RMS= 0.79986E-02                               t=     4095.5
guidesymcheck> mean and sd:         0.2432213621        0.3425202564 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.5184237053        2.9374700905       -2.7801519002
      28        1.7948154195        3.5936833269       -3.3994251059
guidesymcheck> suggest replacing atom       28 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67932 E=     -121.6436462004 steps=   60 RMS= 0.64080E-02                               t=     4095.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67933 E=     -120.6085848054 steps=   51 RMS= 0.64995E-02                               t=     4095.6
guidesymcheck> new minimum improves the energy from     -121.4508766     to     -121.6436462    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67934 E=    -120.952511143013     steps=   86 RMS= 0.57923E-02 Markov E=    -121.643646200444     t=     4095.6
guidesymopt> initial guidesym value for identity orientation=    -20.19890175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.71390279    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51523316     iterations=     9 aa     0.605329       -0.486709        0.440532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78276251     iterations=    15 aa    -0.566602         1.67110        -3.08349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47863237     iterations=    14 aa    -0.624860        0.870796       -0.148924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51523316     iterations=    17 aa     -2.10728         1.16163        0.384519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16640701     iterations=    11 aa     0.426022        -1.59048        0.640190    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78276251     iterations=    13 aa     -1.04159        0.709974        -2.07779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30636887     iterations=    17 aa     -1.06288         1.61660        0.569884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04068460     iterations=     8 aa    -0.476186        0.240061         1.64140    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18781738     iterations=    11 aa    -0.243734       -0.209020E-01   -0.503573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24863868     iterations=    10 aa    -0.108702         2.29644        -1.95590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24863868     iterations=     9 aa      1.12299         1.07627         1.32044    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30612766     iterations=    14 aa      1.44806         1.30475         1.52806    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24863868     iterations=    15 aa      1.22671        0.877426         1.09380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30612766     iterations=     7 aa     -1.43039       -0.718713         1.26938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47863237     iterations=    15 aa     0.856353        -1.90571       -0.345550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09786185     iterations=     8 aa     -1.47038       -0.648247        -1.20345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56029535     iterations=    10 aa     -2.28059       -0.534277         1.18056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78276251     iterations=    20 aa    -0.894559         1.13366        -2.58090    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51523316     iterations=    11 aa     0.530376       -0.559891        0.183658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56029535     iterations=    11 aa     0.712001         2.24888        -1.21009    
guidesymopt> BEST orientation guidesym value     -22.71390279     for aa      1.794229206        -2.060745087         1.372171560     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.6436462     RMS=    0.5792267449E-02
guidesymcheck> mean and sd:         0.1942400207        0.2532996384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2380022609        1.2380022609       -2.3665657420
guidesymcheck> mean and sd:         0.2069870703        0.2864173518 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.2169421018        1.3672848313       -3.3125518336
      12        1.3123606852        1.6507694767       -3.6622418069
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67935 E=     -120.6631570069 steps=   77 RMS= 0.63500E-02                               t=     4095.7
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67936 E=     -121.5608193094 steps=   55 RMS= 0.60720E-02                               t=     4095.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67937 E=    -121.549369896200     steps=   90 RMS= 0.58867E-02 Markov E=    -121.643646200444     t=     4095.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67938 E=    -121.643802768443     steps=   70 RMS= 0.58755E-02 Markov E=    -121.643646200444     t=     4095.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67939 E=    -120.115332284023     steps=   70 RMS= 0.74345E-02 Markov E=    -121.643802768443     t=     4095.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67940 E=    -119.363037751762     steps=  123 RMS= 0.75278E-02 Markov E=    -121.643802768443     t=     4095.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67941 E=    -121.643459195840     steps=   98 RMS= 0.76902E-02 Markov E=    -121.643802768443     t=     4096.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67942 E=    -120.600216594893     steps=   63 RMS= 0.64018E-02 Markov E=    -121.643459195840     t=     4096.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67943 E=    -120.454175806148     steps=  102 RMS= 0.79615E-02 Markov E=    -121.643459195840     t=     4096.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67944 E=    -121.628544003223     steps=   72 RMS= 0.75755E-02 Markov E=    -121.643459195840     t=     4096.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67945 E=    -121.643689387847     steps=   54 RMS= 0.61839E-02 Markov E=    -121.643459195840     t=     4096.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67946 E=    -120.417862869420     steps=   88 RMS= 0.73982E-02 Markov E=    -121.643689387847     t=     4096.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67947 E=    -120.370757778682     steps=   77 RMS= 0.73036E-02 Markov E=    -121.643689387847     t=     4096.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67948 E=    -121.560737217418     steps=   94 RMS= 0.59442E-02 Markov E=    -121.643689387847     t=     4096.3
guidesymopt> initial guidesym value for identity orientation=    -20.28451370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.78876174    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.78876174     iterations=    13 aa     0.809918        0.482929       -0.501792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77015027     iterations=    11 aa     -2.21405        0.126078        0.881724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42773155     iterations=    11 aa    -0.798957        -2.41750        -1.05454    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60659199     iterations=    11 aa      2.28198        0.739765         1.32231    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91740833     iterations=    17 aa     0.553516         2.19682        0.854019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60713828     iterations=    14 aa     0.836810E-01    0.680268E-01   -0.688649E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31527628     iterations=     8 aa     0.173179         1.39460        -2.03424    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24798317     iterations=    17 aa    -0.573012        -1.72360       -0.506433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54898395     iterations=    14 aa     0.373395         1.94422        -2.18725    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.78876174     iterations=    15 aa    -0.468042         1.06911         2.14047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60659199     iterations=     5 aa     0.515208         1.20800        -1.97195    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.78876174     iterations=    13 aa      1.91228        -2.00362         1.39177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77015027     iterations=    12 aa      1.22763        0.459677         2.06505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33067219     iterations=    13 aa     -1.46642         1.03827       -0.816293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01236205     iterations=    14 aa     0.587532       -0.741484         1.34548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60659199     iterations=     9 aa      2.18639       -0.223238        0.902008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57289940     iterations=    12 aa      2.45261       -0.652110        -1.15635    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91740833     iterations=    11 aa    -0.953011       -0.350757       -0.399535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54898395     iterations=     9 aa      1.70937        0.181343        0.635110    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54898395     iterations=     8 aa     -1.38735       -0.856605         1.39030    
guidesymopt> BEST orientation guidesym value     -22.78876174     for aa     0.8099182147        0.4829293556       -0.5017923473     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5607372     RMS=    0.5944233891E-02
guidesymcheck> mean and sd:         0.2002076017        0.2855478060 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.1674129723        1.1674129723       -3.6039014817
      12        1.3466981656        1.3466981656       -3.6318177775
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67949 E=     -120.1483758689 steps=   66 RMS= 0.62080E-02                               t=     4096.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67950 E=     -120.8230071705 steps=   44 RMS= 0.63902E-02                               t=     4096.4
guidesymcheck> mean and sd:         0.1881399426        0.2516534724 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2629156093        1.4354549882       -2.4249557852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67951 E=    -120.562154983414     steps=   60 RMS= 0.63274E-02 Markov E=    -121.560737217418     t=     4096.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67952 E=    -121.560898750803     steps=   54 RMS= 0.49428E-02 Markov E=    -121.560737217418     t=     4096.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67953 E=    -120.962009267389     steps=  110 RMS= 0.36850E-02 Markov E=    -121.560898750803     t=     4096.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67954 E=    -121.548888395507     steps=  111 RMS= 0.78624E-02 Markov E=    -121.560898750803     t=     4096.6
guidesymopt> initial guidesym value for identity orientation=    -20.21514112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.68882443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18029874     iterations=    12 aa     0.352813        -1.09551        0.101450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10450917     iterations=    15 aa      1.95647       -0.816246         2.29654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50311698     iterations=    15 aa      2.11931         1.88014         1.54233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07201857     iterations=    10 aa    -0.263611E-01     1.56481       -0.253277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57394625     iterations=    11 aa      1.79431         2.14699        -1.11597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57394625     iterations=    13 aa     -1.38134         1.93020       -0.773927E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20420910     iterations=     7 aa     -1.87588         1.08045        -1.01531    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32698778     iterations=    15 aa    -0.558387       -0.537325       -0.443110    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19426061     iterations=     8 aa      1.97636        -1.17819         2.17738    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73020123     iterations=    14 aa    -0.258481E-01     2.20854       -0.890002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52685147     iterations=     9 aa     0.539334E-01    -3.06368        0.129589    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.68882443     iterations=    23 aa     -1.09024        -1.93442        0.280940    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12097782     iterations=     7 aa     -1.51475       -0.939414        0.757691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39848257     iterations=    15 aa      2.29873        0.459641       -0.757007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11100478     iterations=     8 aa     0.472006        0.190607       -0.865015    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.68882443     iterations=    14 aa     0.739913        -2.36012         1.09605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73172989     iterations=    17 aa    -0.396927E-01    -1.13725         1.72196    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10450917     iterations=     8 aa     0.882994        -1.43793         1.47081    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.68882443     iterations=    11 aa    -0.937728        -2.02433        0.367937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98441897     iterations=    12 aa    -0.283645        0.444154       -0.216230    
guidesymopt> BEST orientation guidesym value     -22.68882443     for aa     -2.212013461       -0.5441413884       -0.6143122790     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5488884     RMS=    0.7862434294E-02
guidesymcheck> mean and sd:         0.2130729947        0.2975088387 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2780319383        1.2780319383       -2.3584427403
guidesymcheck> mean and sd:         0.2067907905        0.2770831956 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1239343976        1.2928494608       -3.5705994773
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67955 E=    -119.838272853350     steps=   71 RMS= 0.61268E-02 Markov E=    -121.548888395507     t=     4096.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67956 E=    -121.643447427573     steps=   93 RMS= 0.54126E-02 Markov E=    -121.548888395507     t=     4096.7
guidesymopt> initial guidesym value for identity orientation=    -20.15817031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58212151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64913558     iterations=    11 aa     -2.20246        -1.10168         1.38722    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.58212151     iterations=    14 aa     -2.15914       -0.676876       -0.548285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96510683     iterations=    14 aa     -1.50890        0.854890       -0.303571    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66280932     iterations=     9 aa      2.20796       -0.820846        -1.01746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35439786     iterations=    14 aa     -2.53971         1.43998         1.43979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43285564     iterations=    14 aa     -2.97340        0.778848       -0.142663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02544507     iterations=     9 aa      2.16351        0.459743        -2.20869    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.58212151     iterations=    12 aa     -2.27604         1.30512        -1.28526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42071688     iterations=    10 aa     -1.14832       -0.132585E-01     1.71695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43285564     iterations=    10 aa     0.501061E-01    0.105054        0.838249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64913558     iterations=     7 aa    -0.402480        -1.22750        -1.93815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66280932     iterations=     9 aa      1.95289        0.915790       -0.156547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02544507     iterations=     9 aa    -0.807319         1.37681        0.519725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48459069     iterations=    21 aa     0.384490       -0.670910       -0.336057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66280932     iterations=    16 aa      2.20271        0.169748       -0.567407    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66280932     iterations=    35 aa      2.17684       -0.979437        -1.08017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42071688     iterations=    17 aa    -0.246005        0.989253       -0.714026    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.58212151     iterations=    10 aa     0.429077        -2.37450        0.988066    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42071688     iterations=    14 aa    -0.114465         1.03275       -0.956484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42071688     iterations=    15 aa      2.39983        0.359607         1.16619    
guidesymopt> BEST orientation guidesym value     -22.58212151     for aa     0.4290766460        -2.374499790        0.9880660857     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6434474     RMS=    0.5412611219E-02
guidesymcheck> mean and sd:         0.2282970486        0.3052634316 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2286329812        1.2286329812       -2.3663089885
guidesymcheck> mean and sd:         0.2172029397        0.2809548038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1829720076        1.3155743946       -3.3199929098
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67957 E=    -120.716536167225     steps=  134 RMS= 0.71264E-02 Markov E=    -121.643447427573     t=     4096.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67958 E=    -121.380300425119     steps=  119 RMS= 0.69790E-02 Markov E=    -121.643447427573     t=     4096.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67959 E=    -121.548757206343     steps=   47 RMS= 0.67461E-02 Markov E=    -121.643447427573     t=     4096.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67960 E=    -120.604439764279     steps=   93 RMS= 0.76973E-02 Markov E=    -121.643447427573     t=     4097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67961 E=    -121.642145290638     steps=   80 RMS= 0.69878E-02 Markov E=    -121.643447427573     t=     4097.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67962 E=    -121.239500534753     steps=  135 RMS= 0.60562E-02 Markov E=    -121.642145290638     t=     4097.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67963 E=    -121.076044694255     steps=   55 RMS= 0.45387E-02 Markov E=    -121.642145290638     t=     4097.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67964 E=    -121.629209451494     steps=   54 RMS= 0.68079E-02 Markov E=    -121.642145290638     t=     4097.2
guidesymopt> initial guidesym value for identity orientation=    -20.12781490    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.61314712    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38714296     iterations=    10 aa     0.395590E-01    0.118478         1.08152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38714296     iterations=     9 aa     0.134326       -0.286439E-01    -1.83199    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45662701     iterations=    12 aa     0.746083       -0.262413        0.970669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36654422     iterations=    12 aa    -0.781083        -2.23747        -1.04862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05263123     iterations=     7 aa    -0.653582        -1.27747        0.449119    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26009624     iterations=    12 aa      2.35236        0.276792       -0.864110    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26009624     iterations=    13 aa    -0.732031       -0.584179       -0.486555    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.61314712     iterations=     8 aa      1.00615        -1.05053        -2.87046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36654422     iterations=    17 aa     -1.12525        0.469454E-01     1.63945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26009624     iterations=    10 aa    -0.880913       -0.396096       -0.949857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05945024     iterations=     6 aa    -0.782375         2.27474         2.02692    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54239931     iterations=     9 aa     -2.26478       -0.527222         1.16901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93404367     iterations=    11 aa     -1.34339         1.18021       -0.593565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45662701     iterations=     7 aa     -2.50283        -1.06762         1.02955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16236627     iterations=     7 aa     0.974758         1.22101       -0.804764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60249366     iterations=     6 aa      2.22145       -0.657913       -0.966847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16236627     iterations=    25 aa     0.389979        -1.62397        0.617305    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36654422     iterations=    10 aa     -2.55536        -1.34716        -1.54290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98119505     iterations=     8 aa      1.71233        0.466395        0.881177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36654422     iterations=    18 aa      2.40331        0.284586         1.14060    
guidesymopt> BEST orientation guidesym value     -22.61314712     for aa     0.7668014598        0.5479290548       -0.3446166547     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6292095     RMS=    0.6807907304E-02
guidesymcheck> mean and sd:         0.2117995559        0.2760461676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2089919002        1.2089919002       -3.2993890079
guidesymcheck> mean and sd:         0.2213495852        0.2994606843 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2408279596        1.3884156124       -2.3823757075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67965 E=    -121.186238102323     steps=   76 RMS= 0.68933E-02 Markov E=    -121.629209451494     t=     4097.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67966 E=    -121.643804857800     steps=   57 RMS= 0.58085E-02 Markov E=    -121.629209451494     t=     4097.3
guidesymopt> initial guidesym value for identity orientation=    -20.08784946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.57630628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14067314     iterations=     9 aa     -1.27797         2.10303        -1.51698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27931678     iterations=     9 aa     0.131856E-02   -0.982849         1.15571    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60529651     iterations=    14 aa      2.02627        -1.42657        -1.26817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14115351     iterations=     8 aa    -0.985465        0.544124        0.649154E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.57630628     iterations=    13 aa     -2.37657        0.166103       -0.922084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44239060     iterations=    13 aa     -2.33872        0.723867        0.502642    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.57630628     iterations=     9 aa     0.647575        0.674408        0.326201E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06874685     iterations=     8 aa     0.321703        -1.85249         2.21511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05330331     iterations=     7 aa      1.37512         1.72860        -1.11307    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88875940     iterations=    12 aa     -2.71297       -0.707993         2.14833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34103745     iterations=     8 aa     -1.20469       -0.288035         2.11662    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.57630628     iterations=    15 aa      1.04814       -0.478128E-01    -1.56085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60529651     iterations=    11 aa      1.15557         1.84580        0.502036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53909855     iterations=    13 aa     0.319976        -1.05915       -0.884512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53909855     iterations=    12 aa     0.690968       -0.813081       -0.144762    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84786246     iterations=     9 aa      2.26006        -1.65857        0.651574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16833106     iterations=    12 aa     -2.17530        0.106658        -2.02019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60529651     iterations=    18 aa     -2.67559         1.69563         1.58790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92775291     iterations=     9 aa      2.08963        -1.58625        0.137341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89262007     iterations=     5 aa    -0.891662       -0.509888        -1.72943    
guidesymopt> BEST orientation guidesym value     -22.57630628     for aa     0.6475745827        0.6744082067        0.3262005915E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6438049     RMS=    0.5808478245E-02
guidesymcheck> mean and sd:         0.2177532715        0.2814616158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.1801109712        1.1801109712       -3.3195613042
guidesymcheck> mean and sd:         0.2286625194        0.3053782424 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2218430745        1.3515071473       -2.3647300400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67967 E=    -121.643521628708     steps=   70 RMS= 0.60639E-02 Markov E=    -121.643804857800     t=     4097.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67968 E=    -120.387642882677     steps=   71 RMS= 0.65503E-02 Markov E=    -121.643521628708     t=     4097.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67969 E=    -120.008638732180     steps=   94 RMS= 0.78728E-02 Markov E=    -121.643521628708     t=     4097.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67970 E=    -120.462552152070     steps=   94 RMS= 0.58033E-02 Markov E=    -121.643521628708     t=     4097.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67971 E=    -120.347346974673     steps=   64 RMS= 0.69323E-02 Markov E=    -121.643521628708     t=     4097.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67972 E=    -121.628986717887     steps=   58 RMS= 0.79869E-02 Markov E=    -121.643521628708     t=     4097.6
guidesymopt> initial guidesym value for identity orientation=    -20.15434290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.61269631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.61269631     iterations=    12 aa     0.605652        0.715995        0.115292    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.61269631     iterations=    31 aa     -1.84341        -1.22820       -0.243278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07015235     iterations=     6 aa      1.42159       -0.652352E-01   -0.108673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30016096     iterations=     8 aa     -1.11128        0.207211        -2.03066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07015235     iterations=     8 aa     -1.70273        0.290915       -0.279856    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00785802     iterations=    16 aa    -0.664671         1.44440        0.359051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47355531     iterations=    12 aa    -0.740123       -0.807233        -2.70626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59064247     iterations=     7 aa      1.23321        0.410414         1.97563    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.61269631     iterations=    10 aa    -0.329820        -2.26782        0.674016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47355531     iterations=    11 aa    -0.176937       -0.857858        -1.72439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47355531     iterations=    17 aa    -0.687162         2.31493       -0.396016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07015235     iterations=     9 aa      1.26619       -0.788607       -0.944617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13534786     iterations=    17 aa     -2.02408        0.312321       -0.571262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95377255     iterations=     9 aa    -0.913676        -2.59829       -0.370893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62813503     iterations=     9 aa      1.01469         1.96239        0.590903    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62813503     iterations=    14 aa     0.969414         1.99176        0.617640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94970678     iterations=     7 aa      1.67251        0.214852        0.183734    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.61269631     iterations=    24 aa      1.08779       -0.281835        -1.93637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47355531     iterations=    10 aa     -2.56271       -0.258390        0.849111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16968647     iterations=    14 aa      1.68854        0.584580        -1.65695    
guidesymopt> BEST orientation guidesym value     -22.61269631     for aa    -0.3298200054        -2.267817430        0.6740159658     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6289867     RMS=    0.7986858995E-02
guidesymcheck> mean and sd:         0.2217575526        0.3004315621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2402284852        1.2402284852       -2.3814299291
guidesymcheck> mean and sd:         0.2118305808        0.2761833660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.2067227986        1.3524710941       -3.2949077970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67973 E=    -121.552115033737     steps=   85 RMS= 0.53185E-02 Markov E=    -121.628986717887     t=     4097.7
guidesymopt> initial guidesym value for identity orientation=    -20.07389515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.41253757    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12540085     iterations=    15 aa     -2.93849        0.415209        0.175083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20612470     iterations=     7 aa     -2.34415        -1.90290        0.411163E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12616748     iterations=    10 aa      1.66004        0.295343        -1.28421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37323060     iterations=    15 aa      1.49792        -1.37314        0.122552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47197679     iterations=    13 aa    -0.724037       -0.707368        0.369784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37323060     iterations=     8 aa     -1.02490        0.494226        0.696199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31607741     iterations=     9 aa     0.735784         1.36337       -0.548334    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37323060     iterations=    11 aa     0.447431         1.25455        -1.88517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95646724     iterations=    20 aa     0.348238         1.98501         1.51955    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86733386     iterations=     8 aa     -1.46399       -0.146733E-02    0.546399    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.41253757     iterations=    14 aa     -2.16927       -0.611630       -0.574349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24953916     iterations=     8 aa     0.750371        -2.01161       -0.858928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37323060     iterations=    19 aa      1.33988        -1.52488       -0.134687E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.41253757     iterations=     9 aa     0.543432        0.783122        0.314251    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.41253757     iterations=     8 aa     0.527420        0.795360        0.353191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12616748     iterations=    11 aa     -1.94139        0.712954        -1.94543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20612470     iterations=     7 aa    -0.661272E-01    0.152901         2.63440    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.41253757     iterations=    19 aa     0.420903        0.868117        0.600414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12616748     iterations=     4 aa      1.01708        -1.62313         1.66964    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78372237     iterations=     7 aa     -1.08481         2.10471        0.602411    
guidesymopt> BEST orientation guidesym value     -22.41253757     for aa     0.9009118316        0.3692732740       -0.7470291654     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5521150     RMS=    0.5318542206E-02
guidesymcheck> mean and sd:         0.2289284371        0.2909593348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4356406786        1.4356406786       -3.6994534945
guidesymcheck> mean and sd:         0.2472683575        0.3450670380 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.3591676188        1.7795284123       -2.5272570393
      39        1.7316427005        3.1672833791       -3.6994534945
guidesymcheck> suggest replacing atom       39 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67974 E=     -121.2952503217 steps=  101 RMS= 0.76739E-02                               t=     4097.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67975 E=     -121.5525570051 steps=   54 RMS= 0.64981E-02                               t=     4097.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67976 E=    -120.187823988889     steps=  170 RMS= 0.75635E-02 Markov E=    -121.552115033737     t=     4097.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67977 E=    -121.552410572236     steps=   67 RMS= 0.65718E-02 Markov E=    -121.552115033737     t=     4097.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67978 E=    -121.629165870609     steps=   84 RMS= 0.52418E-02 Markov E=    -121.552410572236     t=     4098.0
guidesymopt> initial guidesym value for identity orientation=    -20.11715557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.61098020    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35927186     iterations=    14 aa      1.06754        -1.87325       -0.123617    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45484691     iterations=    14 aa     0.525420       -0.543400        0.815175E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11329401     iterations=    13 aa    -0.362859         2.31503       -0.156300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13596176     iterations=     6 aa      1.21122         2.45193         1.71176    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13596176     iterations=     9 aa      2.07278        0.774194         1.08487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16355307     iterations=    15 aa     0.927746        -1.49556         1.09273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04644100     iterations=    10 aa     0.759636         1.95343       -0.769638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58612855     iterations=    13 aa      1.94484        -1.62303        -1.33174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91100180     iterations=     7 aa    -0.180130        0.939999        -2.42419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05197945     iterations=    14 aa      1.20808        -1.80539        -1.77884    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51936453     iterations=     9 aa     0.350306        -1.04262       -0.821956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35927186     iterations=    21 aa      2.41904        0.535993         1.22568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04234730     iterations=    12 aa     0.950344         1.25937         1.44822    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16355307     iterations=    17 aa    -0.189447        -1.62885        0.861082E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05197945     iterations=     7 aa     0.342814E-01     2.11065         1.68268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94861518     iterations=    15 aa     -1.45041       -0.533466         1.10498    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.61098020     iterations=     9 aa    -0.828864        -2.07708        0.426549    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.61098020     iterations=    16 aa    -0.645967         1.06418         2.37213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98549418     iterations=     7 aa      2.06979        0.744414E-01     2.05039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05197945     iterations=     8 aa     -1.00447        -1.04949        0.787973    
guidesymopt> BEST orientation guidesym value     -22.61098020     for aa      1.076854480       -0.1766638305        -1.772638174     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6291659     RMS=    0.5241794604E-02
guidesymcheck> mean and sd:         0.2102053647        0.2720398497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2037526515        1.2037526515       -3.2916072654
guidesymcheck> mean and sd:         0.2216726031        0.2999250243 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2741735065        1.4272205951       -2.3822127847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67979 E=    -120.473534536576     steps=   67 RMS= 0.49038E-02 Markov E=    -121.629165870609     t=     4098.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67980 E=    -120.390320225779     steps=  136 RMS= 0.68774E-02 Markov E=    -121.629165870609     t=     4098.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67981 E=    -120.337311260422     steps=   84 RMS= 0.46031E-02 Markov E=    -121.629165870609     t=     4098.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67982 E=    -121.643055623028     steps=  107 RMS= 0.69711E-02 Markov E=    -121.629165870609     t=     4098.2
guidesymopt> initial guidesym value for identity orientation=    -20.14298083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58936797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08254092     iterations=    10 aa     -1.32638        0.768424        -1.39431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40559778     iterations=     9 aa    -0.777703        0.634761        0.462996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04720695     iterations=    13 aa      1.63206       -0.449452        0.960536E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41046981     iterations=     9 aa     0.337608         3.20604       -0.128297    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.58936797     iterations=    15 aa     0.735804        0.582830       -0.248728    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.58936797     iterations=    15 aa     -1.62798         2.52609        -1.47842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33354503     iterations=    19 aa      2.29537        -1.57716        -1.38402    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.58936797     iterations=    11 aa     -1.29708        -1.78923        0.155080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41046981     iterations=     7 aa     0.125790        0.331455E-02    -1.37042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33354503     iterations=    12 aa      2.01307         1.03930       -0.496736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47460613     iterations=    16 aa    -0.649990E-01   -0.844203        -1.48227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18290364     iterations=    15 aa    -0.716757         1.43379        0.994572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87082281     iterations=    13 aa     0.634058        0.379408        0.624370    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33354503     iterations=    10 aa     0.129320        -1.00504         1.41205    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87082281     iterations=     6 aa    -0.361099E-01     1.01180         2.62289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41046981     iterations=     8 aa     -2.78845        -1.18669       -0.537758E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64586265     iterations=    20 aa      2.00175        0.804773       -0.224655    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41046981     iterations=    11 aa     0.346628         3.20531       -0.127922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64586265     iterations=    12 aa      1.19721         1.83200        0.479139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64586265     iterations=     8 aa      2.22730       -0.663761       -0.958190    
guidesymopt> BEST orientation guidesym value     -22.58936797     for aa     -1.297078756        -1.789225304        0.1550799082     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6430556     RMS=    0.6971118265E-02
guidesymcheck> mean and sd:         0.2275931969        0.3050965052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2374762707        1.2374762707       -2.3652712403
guidesymcheck> mean and sd:         0.2159910979        0.2795165864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1759675543        1.3107900406       -3.3073157908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67983 E=    -121.445718386424     steps=   70 RMS= 0.69434E-02 Markov E=    -121.643055623028     t=     4098.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67984 E=    -121.548790295873     steps=   64 RMS= 0.77158E-02 Markov E=    -121.643055623028     t=     4098.4
guidesymopt> initial guidesym value for identity orientation=    -20.20733048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69114472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11478090     iterations=     8 aa     0.151864         1.92860         2.24601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27738651     iterations=    15 aa     0.199090         1.50456        0.434446E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.69114472     iterations=     9 aa     0.197375        0.964314         1.04390    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.69114472     iterations=    16 aa     0.890650        0.362767       -0.769961    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.69114472     iterations=    13 aa      1.09140       -0.467586        -2.19679    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.69114472     iterations=    16 aa     -1.66613        -1.44815       -0.978036E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49778934     iterations=    20 aa    -0.953021        -2.20389        -1.13406    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.69114472     iterations=     8 aa     -1.97613         2.02305        -1.42845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27738651     iterations=    11 aa      1.83984        0.356997        -1.85668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72514957     iterations=    15 aa    -0.950621       -0.303309       -0.509613    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27738651     iterations=     8 aa      1.43805        -1.20601         1.52698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88741445     iterations=    12 aa     -1.45284        -2.65232       -0.470976    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.69114472     iterations=     9 aa     0.253532        0.940498        0.931206    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.69114472     iterations=     8 aa     0.973678        0.191593        -1.12340    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.69114472     iterations=    15 aa     0.789454        0.516143       -0.415100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71839076     iterations=     8 aa      1.23893        0.460317         2.05587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94860157     iterations=    10 aa     0.717028         1.46452         2.44086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49778934     iterations=    10 aa      2.03170       -0.862109        0.612361    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.69114472     iterations=     7 aa     -2.24606         1.40276        -1.30898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27738651     iterations=     8 aa      1.61093        0.687249        -1.56321    
guidesymopt> BEST orientation guidesym value     -22.69114472     for aa      1.079431749       -0.2262125546        -1.848088037     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.5487903     RMS=    0.7715768877E-02
guidesymcheck> mean and sd:         0.2063756485        0.2761226906 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.1198558419        1.1198558419       -3.5648379796
guidesymcheck> mean and sd:         0.2132046879        0.2980649154 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2833576686        1.4513828023       -2.3644042537
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67985 E=    -120.800736289329     steps=   89 RMS= 0.66439E-02 Markov E=    -121.548790295873     t=     4098.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67986 E=    -121.642907356826     steps=   69 RMS= 0.72152E-02 Markov E=    -121.548790295873     t=     4098.5
guidesymopt> initial guidesym value for identity orientation=    -20.08894872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.57647627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01801911     iterations=    13 aa      1.63968        0.585979        -2.28908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12597454     iterations=    10 aa     -1.51983        -1.03837         2.38436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16828675     iterations=    11 aa    -0.500291        -1.55977       -0.210609    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.57647627     iterations=    16 aa     -1.40968        -1.70201        0.849541E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02296072     iterations=    14 aa      1.87111        0.301440        -1.48392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25434957     iterations=    14 aa    -0.987822        0.343856        -2.44437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96459560     iterations=    11 aa      1.67620        0.256219        0.205600    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12597454     iterations=    10 aa      1.10578        -1.45840       -0.454855E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34897833     iterations=     9 aa     -1.77736        -1.91811        -1.38528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60345494     iterations=     7 aa      1.45125         1.58761        0.292311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92224344     iterations=    14 aa    -0.928789         1.63051        0.577356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06520423     iterations=    10 aa     0.814967         1.71601         1.14770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34897833     iterations=    16 aa     -2.87266       -0.994372        -1.56879    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29683727     iterations=    12 aa    -0.768030       -0.538702       -0.618478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01236596     iterations=    10 aa      1.42749       -0.116759       -0.200764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54553776     iterations=    11 aa     -1.57612         1.35144        0.956540E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12535473     iterations=     9 aa    -0.462974E-01    -1.68998        0.793803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54553776     iterations=     8 aa      1.22188        0.651384         2.24422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29683727     iterations=     9 aa     0.519286       -0.997161         2.02350    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11334519     iterations=    10 aa     -1.07202         2.08241        0.188922    
guidesymopt> BEST orientation guidesym value     -22.57647627     for aa     -1.409677151        -1.702009453        0.8495412502E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6429074     RMS=    0.7215222736E-02
guidesymcheck> mean and sd:         0.2286233362        0.3061919528 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.1479370156        1.1479370156       -3.6614127380
      11        1.2100614397        1.2100614397       -2.3555946479
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67987 E=     -121.3681404368 steps=   43 RMS= 0.75240E-02                               t=     4098.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67988 E=     -120.6631461722 steps=   93 RMS= 0.53721E-02                               t=     4098.6
guidesymcheck> mean and sd:         0.2187309074        0.2845456489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1812204056        1.3019863073       -3.3454598218
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67989 E=    -121.160399813537     steps=   82 RMS= 0.67444E-02 Markov E=    -121.642907356826     t=     4098.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67990 E=    -121.630396225632     steps=   61 RMS= 0.79114E-02 Markov E=    -121.642907356826     t=     4098.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.11295606    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.59781180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36067332     iterations=    14 aa    -0.326678        -2.26269       -0.863012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54722966     iterations=    13 aa    -0.297217         2.15174       -0.769688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54722966     iterations=    10 aa     -1.97813        0.754257        0.515387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60998858     iterations=    15 aa     0.629793        -1.26295         2.57253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00174798     iterations=     8 aa     -1.57471        0.789013         1.38480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36067332     iterations=    15 aa     0.445053         1.08378        -1.83818    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54722966     iterations=     8 aa     -1.68032         1.22775        0.193830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54722966     iterations=     9 aa     -1.40558         1.52727       -0.457619E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.59781180     iterations=     7 aa    -0.120132E-02     1.02799         1.41116    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11762835     iterations=    11 aa     0.800891         1.29128       -0.101689E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36067332     iterations=    16 aa     -1.61671        -1.99045        -1.34261    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91573169     iterations=    10 aa     0.866670         1.22221         2.16582    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.59781180     iterations=    20 aa     0.747003        0.569899       -0.283768    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.59781180     iterations=     9 aa     -2.38249        0.238736       -0.951824    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16717865     iterations=    10 aa      1.72330        0.522543        -1.70922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16717865     iterations=    19 aa      1.33630        -1.28171         1.44398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97607487     iterations=     7 aa     -1.33803        0.557185       -0.103291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60998858     iterations=    13 aa     -1.07160        0.445133        -1.76234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45648884     iterations=     9 aa    -0.284456       -0.860494        -1.96988    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.59781180     iterations=    12 aa     -1.97030        -1.04085       -0.353268    
guidesymopt> BEST orientation guidesym value     -22.59781180     for aa      1.073926520       -0.1773448433        -1.774451191     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6303962     RMS=    0.7911436798E-02
guidesymcheck> mean and sd:         0.2134165191        0.2762003081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.1732465731        1.1732465731       -3.2940998533
guidesymcheck> mean and sd:         0.2242639903        0.3020053135 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.1513536300        2.1351779543       -3.3572025013
      11        1.1966166248        1.3272395265       -2.3773217794
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67991 E=     -121.5311122917 steps=   63 RMS= 0.66861E-02                               t=     4098.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      67992 E=     -121.6292637509 steps=   62 RMS= 0.60753E-02                               t=     4098.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67993 E=    -121.643395221155     steps=   63 RMS= 0.68826E-02 Markov E=    -121.630396225632     t=     4098.8
guidesymopt> initial guidesym value for identity orientation=    -20.12872854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58272961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82244632     iterations=     9 aa      2.38814         1.87643        0.525560    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59574711     iterations=     8 aa     -2.26038       -0.358564         1.09874    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39821648     iterations=     8 aa     0.124958        0.195310E-01    -1.10801    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38859982     iterations=    12 aa    -0.976195        0.373370         1.04627    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14650833     iterations=     9 aa    -0.913067        -1.97094         1.03137    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.58272961     iterations=    20 aa     -2.36945        0.105788       -0.899438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96411056     iterations=    11 aa     0.906450        -1.02627         1.03968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59574711     iterations=    10 aa     0.965538       -0.493738        0.573303    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.58272961     iterations=    13 aa     0.961791        0.219826        -1.06994    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13165476     iterations=     7 aa     -1.09949        -1.20787       -0.291360    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95487926     iterations=    11 aa    -0.107642        -1.10871         2.94219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63735203     iterations=     9 aa      1.95333        -1.61217        -1.31570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08917429     iterations=     9 aa     -1.60389        0.829636        -2.05185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59574711     iterations=     9 aa     -1.21345         1.68878       -0.192466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18178889     iterations=    12 aa      1.73635         1.73090         1.49536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46609790     iterations=    18 aa     0.912749E-01   -0.803455        -1.13767    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.58272961     iterations=    15 aa    -0.974947        0.995389         2.75693    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09742120     iterations=     8 aa    -0.949884       -0.941477        -1.80902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59574711     iterations=     8 aa    -0.476128        -1.22807        -2.03394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17890955     iterations=     9 aa     -2.09226       -0.961830E-01    -1.93170    
guidesymopt> BEST orientation guidesym value     -22.58272961     for aa     -2.369450036        0.1057882841       -0.8994378881     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6433952     RMS=    0.6882555017E-02
guidesymcheck> mean and sd:         0.2280101809        0.3049979896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2363450885        1.2363450885       -2.3674805979
guidesymcheck> mean and sd:         0.2168200245        0.2805125228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1886677973        1.3216974899       -3.3179808527
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67994 E=    -120.285400574115     steps=   83 RMS= 0.56137E-02 Markov E=    -121.643395221155     t=     4098.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67995 E=    -120.096954960611     steps=  135 RMS= 0.67626E-02 Markov E=    -121.643395221155     t=     4099.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67996 E=    -121.628786804778     steps=   65 RMS= 0.79118E-02 Markov E=    -121.643395221155     t=     4099.0
guidesymopt> initial guidesym value for identity orientation=    -20.14544505    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.60935285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13119138     iterations=     8 aa     -1.95347       -0.443906       -0.957451E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13919625     iterations=     8 aa      1.20304         1.30920        -2.29343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39114756     iterations=    14 aa     -2.24472        -1.61535        -1.49824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40439880     iterations=     9 aa    -0.445081        -3.02074        0.113022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47004703     iterations=     8 aa     0.739539       -0.285018        0.933219    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.60935285     iterations=    16 aa      3.06334       -0.991917         1.46680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24516667     iterations=    10 aa     -1.17006         2.33153        0.916231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11425856     iterations=     8 aa      1.86735       -0.832925        -2.13110    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.60935285     iterations=    10 aa    -0.459331        -2.22887        0.613298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62495489     iterations=    16 aa    -0.985969        0.850182        -2.30659    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.60935285     iterations=    23 aa     0.975035        0.193774        -1.12494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39114756     iterations=    12 aa      2.32072       -0.165002        0.965149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92720093     iterations=    10 aa    -0.723152        0.239284E-01    0.124902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94510654     iterations=     8 aa     -1.87835        -2.14488       -0.551976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91405381     iterations=    10 aa    -0.278244        0.444931       -0.262038    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.60935285     iterations=    13 aa     0.735177        0.585603       -0.247249    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40439880     iterations=     9 aa      1.24688        -2.84178        0.168409    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.60935285     iterations=    23 aa     -2.25730         1.36886        -1.30442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14335105     iterations=    14 aa    -0.380982       -0.807618        -1.49821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47004703     iterations=    11 aa     0.889209        0.739396         2.88530    
guidesymopt> BEST orientation guidesym value     -22.60935285     for aa     -2.257300940         1.368862782        -1.304417639     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6287868     RMS=    0.7911794851E-02
guidesymcheck> mean and sd:         0.2220773256        0.3007103269 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2298742785        1.2298742785       -2.3781097783
guidesymcheck> mean and sd:         0.2118576798        0.2756637861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1975498066        1.3424840867       -3.2991952607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67997 E=    -120.850486903440     steps=   62 RMS= 0.75156E-02 Markov E=    -121.628786804778     t=     4099.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67998 E=    -121.549036672657     steps=   58 RMS= 0.75501E-02 Markov E=    -121.628786804778     t=     4099.1
guidesymopt> initial guidesym value for identity orientation=    -20.23904826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69328855    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75818240     iterations=    11 aa    -0.106730        -1.10390         1.61327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99840224     iterations=     8 aa    -0.222785E-01   -0.359515         2.40396    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.69328855     iterations=    20 aa     -1.54403        -1.57590       -0.866199E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07797991     iterations=     9 aa     0.956097         1.66936         1.48875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99840224     iterations=     9 aa      2.86391        0.172825       -0.944501E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21215658     iterations=    14 aa      2.46014        0.796297        -1.67489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21215658     iterations=    13 aa     0.140978E-01    -1.16140       -0.434402    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.69328855     iterations=    18 aa     -1.82923        0.602386         3.43475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75818240     iterations=    12 aa      1.29583        -1.15107         3.14758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78154608     iterations=     8 aa     -1.77193         1.10692        0.303981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99415412     iterations=     9 aa      2.78920        0.398468        0.651944    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59349969     iterations=     8 aa    -0.435196       -0.863470        -2.16825    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54829462     iterations=    15 aa     0.635448E-01    0.888081E-01    0.404118    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75818240     iterations=    12 aa    -0.178567        -1.07356         1.49107    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.69328855     iterations=    13 aa    -0.838163         3.21306        -1.43132    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59349969     iterations=    11 aa     -1.11511         2.09740       -0.191557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44498160     iterations=     8 aa      2.30315        0.440744       -0.759087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20650656     iterations=    14 aa     -1.70589         1.62738         2.01039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75818240     iterations=    11 aa    -0.262836        -1.03272         1.33952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78154608     iterations=    11 aa     0.742448       -0.765733        0.118822E-01
guidesymopt> BEST orientation guidesym value     -22.69328855     for aa    -0.8381630742         3.213057216        -1.431317703     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5490367     RMS=    0.7550129206E-02
guidesymcheck> mean and sd:         0.2129113406        0.2975889591 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2781557972        1.2781557972       -2.3619443904
guidesymcheck> mean and sd:         0.2060436857        0.2758237954 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1159457448        1.2828655338       -3.5789417026
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      67999 E=    -121.074438251824     steps=   82 RMS= 0.61524E-02 Markov E=    -121.549036672657     t=     4099.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68000 E=    -121.629121887354     steps=   60 RMS= 0.65594E-02 Markov E=    -121.549036672657     t=     4099.2
guidesymopt> initial guidesym value for identity orientation=    -20.19399546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.59632169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03737771     iterations=     7 aa     0.543324         2.02346         1.87901    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.59632169     iterations=    15 aa     -2.38045        0.736098        -1.12269    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88192030     iterations=    10 aa     -2.24858        0.198447        0.194131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46731992     iterations=    11 aa    -0.889894        -2.21725        -1.10426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46355470     iterations=    14 aa     0.113483       -0.738665E-01    -2.59882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03737771     iterations=     9 aa      1.18025        -1.37879        -1.25189    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.59632169     iterations=    11 aa    -0.453837E-01     1.03708         1.49101    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15498716     iterations=    11 aa     0.900387E-01    -1.61023        0.321514    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16664984     iterations=    10 aa      1.42872        0.199516        0.276538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16664984     iterations=     8 aa     0.424598        -1.79536        -2.03836    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13099447     iterations=     7 aa    -0.259012         1.58329         2.46499    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96525662     iterations=     9 aa     0.927780        0.446534E-01   -0.257978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10716906     iterations=    13 aa     0.484903         1.55703       -0.779763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59013387     iterations=    12 aa     0.289189         2.25521        -1.02623    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.59632169     iterations=    19 aa    -0.296442         1.07161         1.89665    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17523299     iterations=    10 aa     0.538864         1.85969       -0.583565    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12897735     iterations=    10 aa     0.367944         1.32084       -0.511968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46355470     iterations=     8 aa     0.356305E-01    0.983885E-01    0.998203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03737771     iterations=     9 aa      1.63287        0.289339        0.297238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46731992     iterations=    14 aa     -1.21515       -0.336962         2.16687    
guidesymopt> BEST orientation guidesym value     -22.59632169     for aa     -2.374625312        0.1465655728       -0.9140862571     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6291219     RMS=    0.6559428480E-02
guidesymcheck> mean and sd:         0.2096698099        0.2790455172 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.1295878741        1.1295878741       -3.3621150077
      11        1.2060689062        1.2060689062       -2.3817544100
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68001 E=     -121.5313999852 steps=   53 RMS= 0.54842E-02                               t=     4099.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68002 E=     -121.6291417798 steps=   58 RMS= 0.69644E-02                               t=     4099.3
guidesymcheck> mean and sd:         0.2198963343        0.3016658081 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.1945181494        1.3258476883       -3.2924181150
      12        1.3280256564        1.6517200060       -3.6694597381
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68003 E=     -120.6622946732 steps=  103 RMS= 0.76676E-02                               t=     4099.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68004 E=     -121.6441533084 steps=   73 RMS= 0.44387E-02                               t=     4099.4
guidesymcheck> new minimum improves the energy from     -121.6291219     to     -121.6441533    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68005 E=    -121.628915125181     steps=   48 RMS= 0.60379E-02 Markov E=    -121.644153308367     t=     4099.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68006 E=    -121.629867208389     steps=   94 RMS= 0.66596E-02 Markov E=    -121.628915125181     t=     4099.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68007 E=    -120.783730771861     steps=   76 RMS= 0.79943E-02 Markov E=    -121.629867208389     t=     4099.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68008 E=    -120.281882854634     steps=   70 RMS= 0.68713E-02 Markov E=    -121.629867208389     t=     4099.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68009 E=    -120.322620784901     steps=   66 RMS= 0.71951E-02 Markov E=    -121.629867208389     t=     4099.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68010 E=    -120.469080739933     steps=   93 RMS= 0.79362E-02 Markov E=    -121.629867208389     t=     4099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68011 E=    -119.894971022035     steps=   78 RMS= 0.58383E-02 Markov E=    -121.629867208389     t=     4099.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68012 E=    -121.629430351296     steps=   58 RMS= 0.65154E-02 Markov E=    -121.629867208389     t=     4099.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68013 E=    -121.097267462443     steps=  103 RMS= 0.72959E-02 Markov E=    -121.629430351296     t=     4099.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68014 E=    -121.629349800650     steps=   54 RMS= 0.64058E-02 Markov E=    -121.629430351296     t=     4099.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68015 E=    -121.559876505899     steps=  119 RMS= 0.74678E-02 Markov E=    -121.629349800650     t=     4099.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68016 E=    -120.362740406092     steps=  131 RMS= 0.59715E-02 Markov E=    -121.629349800650     t=     4100.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68017 E=    -120.285844992002     steps=   94 RMS= 0.56462E-02 Markov E=    -121.629349800650     t=     4100.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68018 E=    -120.835752480924     steps=   63 RMS= 0.65236E-02 Markov E=    -121.629349800650     t=     4100.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68019 E=    -121.549848209266     steps=   58 RMS= 0.60395E-02 Markov E=    -121.629349800650     t=     4100.1
guidesymopt> initial guidesym value for identity orientation=    -20.26920858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.80311720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58128711     iterations=    14 aa    -0.556343E-01    0.127504         2.49571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26559263     iterations=     8 aa     0.900044        -1.72487        -1.58104    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72137449     iterations=    11 aa      1.22520        0.333433         1.91379    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57783737     iterations=     6 aa    -0.607046        -2.20999        -1.13650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42618213     iterations=    12 aa    -0.819155        -1.10599        -1.37769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42618213     iterations=    10 aa      1.54279       -0.283796         2.04605    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57783737     iterations=    14 aa    -0.465938        0.985992       -0.480537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25641322     iterations=     8 aa      1.19272        -1.32056         1.32831    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29599295     iterations=     7 aa     0.439634         1.24337         1.68273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53880832     iterations=     9 aa      2.40315        0.130748E-01   -0.931066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32337441     iterations=    22 aa     0.648960         2.53401        -2.18041    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.80311720     iterations=    12 aa     -2.01162       -0.976558       -0.393528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19847342     iterations=     6 aa      1.39857         1.14244        -1.57685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48507179     iterations=     9 aa     0.990800         1.98053         1.95668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42618213     iterations=    16 aa     -1.55957       -0.597468        -2.27332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61314331     iterations=    15 aa     -1.65942         1.68791        0.119753    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53880832     iterations=    13 aa    -0.908058       -0.332717        -1.01553    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.80311720     iterations=    17 aa     0.325041        0.903219        0.770858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58128711     iterations=    12 aa    -0.100538        0.124902         3.02719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42618213     iterations=     9 aa      1.32181       -0.586664         1.67335    
guidesymopt> BEST orientation guidesym value     -22.80311720     for aa     -2.011624145       -0.9765582252       -0.3935282436     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5498482     RMS=    0.6039495592E-02
guidesymcheck> mean and sd:         0.1869273765        0.2524169819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2781936684        1.2781936684       -2.3651334634
guidesymcheck> mean and sd:         0.1988739662        0.2850030986 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.1460901508        1.3241982048       -3.5806412122
      12        1.3833446820        1.7106204200       -3.6436776918
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68020 E=     -120.1474040949 steps=   64 RMS= 0.63543E-02                               t=     4100.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68021 E=     -120.8221389726 steps=   50 RMS= 0.71889E-02                               t=     4100.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68022 E=    -121.159852037825     steps=  112 RMS= 0.60636E-02 Markov E=    -121.549848209266     t=     4100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68023 E=    -120.438134126807     steps=   66 RMS= 0.51264E-02 Markov E=    -121.549848209266     t=     4100.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68024 E=    -121.560218009227     steps=   50 RMS= 0.73057E-02 Markov E=    -121.549848209266     t=     4100.4
guidesymopt> initial guidesym value for identity orientation=    -20.28301588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.78946537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91039352     iterations=    16 aa     0.816426        -1.27540         2.74513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36442233     iterations=     7 aa    -0.283126        0.664843         2.54128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91039352     iterations=    14 aa      1.63794        -2.12395        -1.47440    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63780523     iterations=    23 aa     -2.53889        0.368684E-01    0.823019    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63780523     iterations=    12 aa     0.729600       -0.349780        0.900781    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.78946537     iterations=    15 aa      1.02333        0.393900E-01    -1.41679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28363572     iterations=     8 aa    -0.776567        -1.44012        0.750694E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91039352     iterations=    13 aa    -0.807116         1.30408        -2.77966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49520950     iterations=     9 aa     -2.30016        0.258877         1.60099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76186664     iterations=     9 aa      1.18175        0.934508         2.57008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91039352     iterations=    13 aa      2.07018        -1.29202        -1.21809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53930360     iterations=    11 aa     0.397599        -1.90158        -1.50801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49520950     iterations=    15 aa    -0.276492         1.87312       -0.324354E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.78946537     iterations=    14 aa     -1.53452        -1.58992       -0.534749E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15111989     iterations=     7 aa     -1.03091         1.65310        -2.07421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22684857     iterations=     7 aa      1.86253       -0.284548         1.02637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.91039352     iterations=    15 aa      1.12179        -2.68612        -1.58056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60438411     iterations=    11 aa     -2.22647        -1.64309        -1.65052    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28380912     iterations=     9 aa     0.384648        -1.58307        0.584902    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.78946537     iterations=     8 aa    -0.671414        -2.15537        0.504911    
guidesymopt> BEST orientation guidesym value     -22.78946537     for aa      2.211912439        -1.824026296         1.437947556     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5602180     RMS=    0.7305678350E-02
guidesymcheck> mean and sd:         0.1885907619        0.2533819466 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2797434332        1.2797434332       -2.3563730975
guidesymcheck> mean and sd:         0.1994042819        0.2842594739 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.1565191135        1.3281812853       -3.5971727827
      12        1.3532324959        1.6676882151       -3.6390648112
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68025 E=     -120.1457531232 steps=   49 RMS= 0.75845E-02                               t=     4100.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68026 E=     -120.8224867504 steps=   44 RMS= 0.70791E-02                               t=     4100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68027 E=    -121.173860107900     steps=  122 RMS= 0.64135E-02 Markov E=    -121.560218009227     t=     4100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68028 E=    -121.559725513695     steps=   59 RMS= 0.78274E-02 Markov E=    -121.560218009227     t=     4100.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68029 E=    -121.560312742254     steps=   55 RMS= 0.72013E-02 Markov E=    -121.559725513695     t=     4100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68030 E=    -120.609131170781     steps=   70 RMS= 0.55410E-02 Markov E=    -121.560312742254     t=     4100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68031 E=    -121.185991806956     steps=   56 RMS= 0.50491E-02 Markov E=    -121.560312742254     t=     4100.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68032 E=    -121.559742545283     steps=   60 RMS= 0.70898E-02 Markov E=    -121.560312742254     t=     4100.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68033 E=    -121.643745794438     steps=   71 RMS= 0.59420E-02 Markov E=    -121.559742545283     t=     4100.7
guidesymopt> initial guidesym value for identity orientation=    -20.24589436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71190121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54792962     iterations=    12 aa      1.18097         1.87552        0.126325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99560675     iterations=     9 aa     -1.79381        -1.92924       -0.683518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55816103     iterations=    13 aa      3.11584        0.790679        -1.21323    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55645210     iterations=     8 aa      2.45531        0.483830        -1.81984    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46991379     iterations=    15 aa    -0.305642       -0.643738E-01   -0.293559    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54792962     iterations=    12 aa     -1.12141        0.373613        -2.21470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28758483     iterations=    14 aa      1.59174        0.552679        0.554106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19985380     iterations=    14 aa      1.75901        0.394378        -2.20827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55645210     iterations=    12 aa     -1.20708       -0.898202        -1.82856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55816103     iterations=    11 aa     0.322043         2.47253       -0.714508    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54792962     iterations=     9 aa     0.779794         2.09604        0.352024    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71190121     iterations=    11 aa      1.45199         2.09860        -1.45255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11518258     iterations=    20 aa     -1.76192        -2.19679       -0.556824    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.71081549     iterations=     9 aa     -1.39552        -1.71367        0.866178E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39567004     iterations=     7 aa      2.30368         1.35186         1.19759    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.71081549     iterations=    16 aa      1.99743        -1.95538         1.40736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22109485     iterations=    10 aa     -1.98526        0.513643        -1.83912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55816103     iterations=    11 aa     0.396664       -0.669957       -0.211487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83578200     iterations=    13 aa    -0.385070        -1.01033         1.20475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39567004     iterations=    11 aa     0.946949        -2.09882       -0.380038    
guidesymopt> BEST orientation guidesym value     -22.71081549     for aa      1.997428614        -1.955382981         1.407357565     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6437458     RMS=    0.5942025392E-02
guidesymcheck> mean and sd:         0.1941408102        0.2526725025 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.2253538425        1.2253538425       -2.3673390380
guidesymcheck> mean and sd:         0.2071165575        0.2860823881 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.2186093971        1.3621720982       -3.3245805727
      12        1.2977042758        1.6305638140       -3.6630989620
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68034 E=     -120.6634573074 steps=   79 RMS= 0.54416E-02                               t=     4100.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68035 E=     -120.8221592811 steps=   56 RMS= 0.67435E-02                               t=     4100.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68036 E=    -120.387917651051     steps=   67 RMS= 0.61206E-02 Markov E=    -121.643745794438     t=     4100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68037 E=    -121.025726155928     steps=   95 RMS= 0.44688E-02 Markov E=    -121.643745794438     t=     4100.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68038 E=    -120.836816482446     steps=   58 RMS= 0.67016E-02 Markov E=    -121.643745794438     t=     4101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68039 E=    -120.590917983483     steps=   86 RMS= 0.74497E-02 Markov E=    -121.643745794438     t=     4101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68040 E=    -121.263485490896     steps=   71 RMS= 0.56279E-02 Markov E=    -121.643745794438     t=     4101.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68041 E=    -121.643106780786     steps=   56 RMS= 0.78450E-02 Markov E=    -121.643745794438     t=     4101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68042 E=    -121.022262157899     steps=   74 RMS= 0.77598E-02 Markov E=    -121.643106780786     t=     4101.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68043 E=    -120.439678116531     steps=   76 RMS= 0.69017E-02 Markov E=    -121.643106780786     t=     4101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68044 E=    -121.643786426893     steps=  111 RMS= 0.54764E-02 Markov E=    -121.643106780786     t=     4101.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68045 E=    -121.643410928471     steps=   56 RMS= 0.71463E-02 Markov E=    -121.643786426893     t=     4101.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68046 E=    -121.643654325616     steps=   90 RMS= 0.67609E-02 Markov E=    -121.643410928471     t=     4101.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68047 E=    -121.096742797514     steps=   85 RMS= 0.44964E-02 Markov E=    -121.643654325616     t=     4101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68048 E=    -121.180837180036     steps=  121 RMS= 0.78608E-02 Markov E=    -121.643654325616     t=     4101.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68049 E=    -119.411240093775     steps=   84 RMS= 0.56665E-02 Markov E=    -121.643654325616     t=     4101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68050 E=    -121.643627201858     steps=   53 RMS= 0.54871E-02 Markov E=    -121.643654325616     t=     4101.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68051 E=    -121.629690705767     steps=   70 RMS= 0.60208E-02 Markov E=    -121.643627201858     t=     4101.6
guidesymopt> initial guidesym value for identity orientation=    -20.20817850    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.59721893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19967633     iterations=     8 aa     0.177216        -1.12389       -0.142135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48664157     iterations=     9 aa    -0.148986E-01    0.121456         2.00425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47279707     iterations=    14 aa     0.134504       -0.802289       -0.976794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47173721     iterations=    13 aa     0.494006E-01    -2.23279       -0.695088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16850091     iterations=    14 aa     -1.58906         1.26189        0.989387    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.59721893     iterations=    14 aa      1.08016       -0.227943        -1.85956    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47173721     iterations=     9 aa      1.64708        -1.39717        0.271964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47173721     iterations=    17 aa     -2.04206        -1.76209        -1.45881    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.59721893     iterations=    14 aa     -2.39424        0.463665        -1.03522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75475974     iterations=    11 aa    -0.981955        0.871666        -2.31786    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.59721893     iterations=    12 aa     -1.06042        -1.95339        0.294118    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60093025     iterations=    15 aa     0.167581        -1.10411        -1.10107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60093025     iterations=    11 aa     -1.57120         1.37750        0.108564    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18224136     iterations=     7 aa     -1.32656        -1.30138         1.17694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24170005     iterations=     8 aa     0.426212E-01     1.34407        -1.87227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47173721     iterations=    10 aa     -1.07170        0.192804         1.38227    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08372099     iterations=    10 aa     0.993891         1.33865       -0.379142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75475974     iterations=    11 aa      1.78873        -1.90917        -1.40392    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15395994     iterations=     6 aa    -0.970136         1.35870         1.21019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75475974     iterations=    10 aa      1.85460         1.07432       -0.548555E-01
guidesymopt> BEST orientation guidesym value     -22.59721893     for aa     -2.394244890        0.4636646230        -1.035220091     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6296907     RMS=    0.6020818375E-02
guidesymcheck> mean and sd:         0.2094514140        0.2768211062 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.1019075473        1.1019075473       -3.3596382215
      11        1.2052224367        1.2052224367       -2.3798677391
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68052 E=     -121.5315483576 steps=   57 RMS= 0.71411E-02                               t=     4101.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68053 E=     -121.6294698919 steps=   70 RMS= 0.52403E-02                               t=     4101.7
guidesymcheck> mean and sd:         0.2232365498        0.3074301131 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.2328751607        1.3761073536       -3.2986898021
      12        1.3300410151        1.6837933170       -3.6667736590
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68054 E=     -120.6621916120 steps=   97 RMS= 0.71075E-02                               t=     4101.7
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68055 E=     -121.6438946857 steps=   66 RMS= 0.62865E-02                               t=     4101.8
guidesymcheck> new minimum improves the energy from     -121.6296907     to     -121.6438947    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68056 E=    -119.543881500836     steps=   87 RMS= 0.69750E-02 Markov E=    -121.643894685742     t=     4101.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.18893526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.54535481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74785535     iterations=     7 aa      1.86710         1.06211       -0.704999E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74785535     iterations=     9 aa      2.24343       -0.263571       -0.784659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28077029     iterations=    10 aa      1.33503        -2.80083       -0.885864    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25082739     iterations=     8 aa     -1.66887        -1.99926        0.122237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50955162     iterations=    15 aa      2.37821        0.143676         1.08135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04826466     iterations=    14 aa     0.666095E-01     2.31643         2.10126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52155505     iterations=     9 aa     0.360423E-01     2.31975        0.681986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63228974     iterations=     9 aa    -0.957030        -1.14448        -2.52690    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74785535     iterations=     7 aa      1.78150         1.19877        0.169893E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47680539     iterations=    10 aa     0.625150E-01    0.756115E-01    0.231239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25082739     iterations=     7 aa     -2.59879         1.07374       -0.695923    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13474131     iterations=    14 aa     -1.70924        0.403044       -0.267144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06134692     iterations=     4 aa      2.17339        -1.67746        0.396835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47680539     iterations=    10 aa     -1.42105        -2.69687        0.472009E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20519655     iterations=    16 aa     0.116497        -1.54777         1.33489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25241590     iterations=     7 aa      2.09313         1.21345        -1.47945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08831288     iterations=     8 aa      1.14206        0.908551       -0.138171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52155505     iterations=    32 aa     0.505300        -3.51721        -1.25226    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.54535481     iterations=     8 aa     -2.37266        0.202642       -0.931187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63228974     iterations=    14 aa     0.542626         2.25203        -1.13566    
guidesymopt> BEST orientation guidesym value     -22.54535481     for aa      2.185226555        -1.849131540         1.448269652     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6438947     RMS=    0.6974995804E-02
guidesymcheck> mean and sd:         0.2188077501        0.2888594151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.3731507696        1.3731507696       -2.3623103431
guidesymcheck> mean and sd:         0.2198927724        0.2953608948 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.1846739731        1.3318362136       -3.3303540448
      12        1.3711715233        1.6179885614       -3.6633947227
guidesymcheck> suggest replacing atom       12 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68057 E=     -120.6565786616 steps=   87 RMS= 0.74084E-02                               t=     4101.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68058 E=     -120.8222275568 steps=   51 RMS= 0.65597E-02                               t=     4101.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68059 E=    -121.452237158525     steps=  102 RMS= 0.33382E-02 Markov E=    -121.643894685742     t=     4102.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68060 E=    -121.662382650210     steps=   57 RMS= 0.74942E-02 Markov E=    -121.643894685742     t=     4102.0
guidesymopt> initial guidesym value for identity orientation=    -20.10861790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69864604    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.69864604     iterations=    13 aa      1.03748       -0.919881        -2.73502    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43441685     iterations=    20 aa      2.44277         1.70396        -1.16910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44564143     iterations=    10 aa      2.15135       -0.590978        0.747629    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43441685     iterations=    14 aa    -0.796107       -0.762411        -2.79139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18218513     iterations=     9 aa    -0.927848         1.33037         1.13796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54397321     iterations=     8 aa     -1.05228        0.401255        -1.73375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43441685     iterations=    16 aa     0.873152         2.46634       -0.882451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10135049     iterations=    12 aa     0.286156        0.101726E-01     1.57323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18218513     iterations=    12 aa     0.339125        -1.62027        0.484661    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.69864604     iterations=    21 aa     0.838924        0.450068       -0.574922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26299249     iterations=    17 aa    -0.684419       -0.591477       -0.333116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54397321     iterations=    11 aa      1.65126        -2.16963        -1.44130    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18218513     iterations=     7 aa      1.52421        0.806139        -1.51784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18218513     iterations=    10 aa    -0.520245         1.46229        0.722226    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95480193     iterations=     8 aa      2.34230        -1.46643        0.392784    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.69864604     iterations=     9 aa    -0.120695         1.05488         1.61756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94813614     iterations=    11 aa      1.00601        0.809811         1.55637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08112927     iterations=    18 aa     0.486441         1.29939       -0.624778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15865552     iterations=     7 aa     -1.29651       -0.731168        -2.34463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90742140     iterations=     9 aa     0.761178         1.52007        -1.06044    
guidesymopt> BEST orientation guidesym value     -22.69864604     for aa      1.037484311       -0.9198812031        -2.735021531     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6623827     RMS=    0.7494169893E-02
guidesymcheck> mean and sd:         0.2029220919        0.2736506215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.1521982428        1.1521982428       -2.9754057538
guidesymcheck> mean and sd:         0.2120907887        0.3125139608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6192706879        1.7567297399       -2.9378484534
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68061 E=    -120.477728209026     steps=   76 RMS= 0.41990E-02 Markov E=    -121.662382650210     t=     4102.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68062 E=    -121.636519359443     steps=   96 RMS= 0.67319E-02 Markov E=    -121.662382650210     t=     4102.1
guidesymopt> initial guidesym value for identity orientation=    -20.14130767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20958695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11987327     iterations=    12 aa    -0.615228         2.96786        0.436879    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60902578     iterations=    12 aa      2.12677        -1.22785        -1.13635    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33644456     iterations=    12 aa    -0.790744       -0.460465       -0.603213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06142420     iterations=    13 aa     -1.87074        0.112382        -1.91408    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14339220     iterations=     9 aa      1.68702        0.857371         1.22547    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.89274428     iterations=    18 aa     0.329804        0.896654        0.795984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25837887     iterations=    12 aa     -1.52445        0.519310         1.84312    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.89274428     iterations=     9 aa     0.566683        0.737804        0.236476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19478699     iterations=     7 aa     -1.93501       -0.522383        -1.72087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11589532     iterations=    11 aa     0.105147       -0.186826        -1.19112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19478699     iterations=    11 aa    -0.329605        -1.62036       -0.138355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20958695     iterations=     9 aa      1.91118         2.57222       -0.402481E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27452228     iterations=     9 aa      1.25736        -1.93439       -0.328403    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14339220     iterations=     7 aa     -1.45605       -0.394953         1.05760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40775007     iterations=    16 aa    -0.496392E-01   -0.812130        -1.29356    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15718573     iterations=     9 aa    -0.771664        -1.20226        -1.16397    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47714626     iterations=    13 aa     -1.41448        -1.90456        -1.49188    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60902578     iterations=    14 aa      1.75334         1.29368        0.837354E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05796573     iterations=     9 aa     -2.24723       -0.808306         1.00971    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02550539     iterations=     5 aa      1.03915       -0.503538       -0.870051E-02
guidesymopt> BEST orientation guidesym value     -22.89274428     for aa     0.3298038577        0.8966544039        0.7959842969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6365194     RMS=    0.6731884436E-02
guidesymcheck> mean and sd:         0.1781468473        0.2444657849 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.0848653116        1.0848653116       -3.4930562548
guidesymcheck> mean and sd:         0.1785589634        0.2440627075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1398591747        1.5204241610       -3.4644366365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68063 E=    -120.727272465609     steps=   85 RMS= 0.52907E-02 Markov E=    -121.636519359443     t=     4102.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68064 E=    -121.067706819277     steps=  137 RMS= 0.60951E-02 Markov E=    -121.636519359443     t=     4102.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68065 E=    -120.786516782882     steps=   86 RMS= 0.75056E-02 Markov E=    -121.636519359443     t=     4102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68066 E=    -120.107886384085     steps=   80 RMS= 0.71288E-02 Markov E=    -121.636519359443     t=     4102.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68067 E=    -120.047800069696     steps=  112 RMS= 0.57986E-02 Markov E=    -121.636519359443     t=     4102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68068 E=    -119.991709752279     steps=   70 RMS= 0.75101E-02 Markov E=    -121.636519359443     t=     4102.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68069 E=    -120.483418625274     steps=  133 RMS= 0.66134E-02 Markov E=    -121.636519359443     t=     4102.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68070 E=    -120.239996366172     steps=  119 RMS= 0.70283E-02 Markov E=    -121.636519359443     t=     4102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68071 E=    -121.635602058545     steps=  115 RMS= 0.72180E-02 Markov E=    -121.636519359443     t=     4102.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68072 E=    -120.208863140436     steps=  173 RMS= 0.64438E-02 Markov E=    -121.635602058545     t=     4102.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68073 E=    -121.285062379479     steps=   82 RMS= 0.47669E-02 Markov E=    -121.635602058545     t=     4102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68074 E=    -121.635411563099     steps=   61 RMS= 0.75539E-02 Markov E=    -121.635602058545     t=     4102.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68075 E=    -121.637712483000     steps=   53 RMS= 0.78373E-02 Markov E=    -121.635411563099     t=     4103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68076 E=    -120.875257591270     steps=   68 RMS= 0.56611E-02 Markov E=    -121.637712483000     t=     4103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68077 E=    -121.639050587083     steps=   59 RMS= 0.60925E-02 Markov E=    -121.637712483000     t=     4103.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68078 E=    -119.575686662719     steps=   97 RMS= 0.76337E-02 Markov E=    -121.639050587083     t=     4103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68079 E=    -120.509484416662     steps=  100 RMS= 0.76409E-02 Markov E=    -121.639050587083     t=     4103.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68080 E=    -120.676166525556     steps=   78 RMS= 0.77543E-02 Markov E=    -121.639050587083     t=     4103.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68081 E=    -121.639257120266     steps=   71 RMS= 0.58206E-02 Markov E=    -121.639050587083     t=     4103.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68082 E=    -120.635131149132     steps=   73 RMS= 0.75226E-02 Markov E=    -121.639257120266     t=     4103.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68083 E=    -121.196822762941     steps=  115 RMS= 0.79773E-02 Markov E=    -121.639257120266     t=     4103.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68084 E=    -120.103022654021     steps=  182 RMS= 0.75117E-02 Markov E=    -121.639257120266     t=     4103.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68085 E=    -121.023577727117     steps=   74 RMS= 0.63804E-02 Markov E=    -121.639257120266     t=     4103.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68086 E=    -121.743973379790     steps=   77 RMS= 0.53433E-02 Markov E=    -121.639257120266     t=     4103.5
guidesymopt> initial guidesym value for identity orientation=    -20.09461546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.60958149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59813415     iterations=    22 aa     0.138356         1.03225        -1.30385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36616978     iterations=    19 aa    -0.488647       -0.835226        0.447689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33208063     iterations=    14 aa      1.50045       -0.560333       -0.384188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62854859     iterations=    11 aa      2.06010        -1.39059        -1.18805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33208063     iterations=    16 aa     0.341290        -2.46386         2.45402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66993439     iterations=     6 aa     0.456365        -1.03638       -0.446845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59813415     iterations=    11 aa      1.32233        0.735784        -2.89463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62854859     iterations=    12 aa      2.16112        -1.08127        -1.07744    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.60958149     iterations=     9 aa      1.08364       -0.342530        -1.97514    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.60958149     iterations=    11 aa     0.852229        0.429955       -0.571560    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06920032     iterations=    12 aa      2.84052        -1.65854        0.730125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59813415     iterations=    17 aa     -1.15052        -2.16113        -1.11832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27516407     iterations=     9 aa     -2.82749        0.398243        0.218596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28337598     iterations=    11 aa      1.39591        -1.34562        0.944070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23087465     iterations=     9 aa    -0.112659        -1.62740        0.870806E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66993439     iterations=    14 aa    -0.118081        -1.22088        -1.34772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59813415     iterations=     8 aa    -0.751254E-01    -2.26436       -0.678068    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09536853     iterations=    10 aa     -1.46138         1.60337         1.49583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17635240     iterations=    10 aa     -1.75344        0.110976E-01    -1.42798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.60958149     iterations=    12 aa     0.261551        0.946597        0.968251    
guidesymopt> BEST orientation guidesym value     -22.60958149     for aa     0.2615511902        0.9465968868        0.9682507049     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7439734     RMS=    0.5343278680E-02
guidesymcheck> mean and sd:         0.2026821843        0.2580762431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.1557479775        1.1557479775       -3.4077139472
guidesymcheck> mean and sd:         0.2122717466        0.2763990275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.0815979164        1.3953485524       -3.4864553125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68087 E=    -120.496635290886     steps=   65 RMS= 0.65791E-02 Markov E=    -121.743973379790     t=     4103.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68088 E=    -120.627347168999     steps=  131 RMS= 0.76393E-02 Markov E=    -121.743973379790     t=     4103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68089 E=    -120.264776528314     steps=   99 RMS= 0.54708E-02 Markov E=    -121.743973379790     t=     4103.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68090 E=    -121.743478693044     steps=   56 RMS= 0.56911E-02 Markov E=    -121.743973379790     t=     4103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68091 E=    -121.744159781257     steps=   72 RMS= 0.58187E-02 Markov E=    -121.743478693044     t=     4103.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68092 E=    -121.264730671718     steps=   73 RMS= 0.77714E-02 Markov E=    -121.744159781257     t=     4103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68093 E=    -120.658332057905     steps=   67 RMS= 0.79400E-02 Markov E=    -121.744159781257     t=     4103.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68094 E=    -121.638963856965     steps=  107 RMS= 0.64553E-02 Markov E=    -121.744159781257     t=     4104.0
guidesymopt> initial guidesym value for identity orientation=    -20.05485923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.64062824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05850375     iterations=    14 aa      1.48085        0.839095        0.360328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30152485     iterations=     8 aa    -0.514738       -0.607956       -0.931878E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85185895     iterations=     6 aa    -0.331961       -0.955744         2.55362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92981743     iterations=    15 aa      1.19208         2.36477        -1.74521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21450661     iterations=    14 aa    -0.726075E-01    -1.10913        -1.94622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21841211     iterations=     8 aa      2.28001         1.60164        -1.68214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31233117     iterations=    10 aa     0.628128         2.23562        0.801257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30152485     iterations=    16 aa     0.175914       -0.878532         1.60171    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81725517     iterations=    14 aa     -2.07229         1.43219         1.05273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31233117     iterations=    11 aa     0.575473         2.25864        0.825461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13542892     iterations=     7 aa     -1.52525        -1.06700        -1.20873    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.64062824     iterations=     8 aa    -0.686643         1.05776         2.45448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20176459     iterations=     8 aa     0.834953       -0.105888         1.35149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05850375     iterations=     9 aa     0.459499         1.90574         1.51829    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.64062824     iterations=    21 aa    -0.708905         1.05464         2.48159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20571477     iterations=    15 aa    -0.553222         1.07756       -0.254610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75246057     iterations=    13 aa    -0.227520        0.131715        -1.82712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30152485     iterations=    23 aa     0.259417       -0.882623         1.76527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21841211     iterations=    10 aa     0.883352         2.17639        -1.27585    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21450661     iterations=    14 aa     -2.02351        0.915006        0.164011    
guidesymopt> BEST orientation guidesym value     -22.64062824     for aa    -0.6866433096         1.057763400         2.454480207     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6389639     RMS=    0.6455256053E-02
guidesymcheck> mean and sd:         0.2098367953        0.2853571674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.1309991514        1.1309991514       -2.7908698085
guidesymcheck> mean and sd:         0.2168482196        0.3032245857 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.1345911345        1.5151460132       -3.4637567172
      11        1.1769071677        1.9149033895       -3.4893355385
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68095 E=     -120.2358875952 steps=   86 RMS= 0.79743E-02                               t=     4104.1
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68096 E=     -119.8916113648 steps=   92 RMS= 0.79194E-02                               t=     4104.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68097 E=    -120.836965344819     steps=  138 RMS= 0.59226E-02 Markov E=    -121.638963856965     t=     4104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68098 E=    -120.050082327193     steps=   65 RMS= 0.63237E-02 Markov E=    -121.638963856965     t=     4104.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68099 E=    -118.753731826034     steps=  103 RMS= 0.58741E-02 Markov E=    -121.638963856965     t=     4104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68100 E=    -120.438286947788     steps=  125 RMS= 0.72933E-02 Markov E=    -121.638963856965     t=     4104.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68101 E=    -121.639557517292     steps=   83 RMS= 0.33438E-02 Markov E=    -121.638963856965     t=     4104.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68102 E=    -118.866744958459     steps=   72 RMS= 0.65867E-02 Markov E=    -121.639557517292     t=     4104.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68103 E=    -121.639066185219     steps=   69 RMS= 0.68731E-02 Markov E=    -121.639557517292     t=     4104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68104 E=    -121.636758284007     steps=   64 RMS= 0.76690E-02 Markov E=    -121.639066185219     t=     4104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68105 E=    -121.638919346786     steps=   57 RMS= 0.70122E-02 Markov E=    -121.636758284007     t=     4104.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68106 E=    -121.296126675856     steps=   84 RMS= 0.57489E-02 Markov E=    -121.638919346786     t=     4104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68107 E=    -121.639117699016     steps=   61 RMS= 0.56318E-02 Markov E=    -121.638919346786     t=     4104.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68108 E=    -120.226348309320     steps=   71 RMS= 0.71466E-02 Markov E=    -121.639117699016     t=     4104.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68109 E=    -121.638830254230     steps=   97 RMS= 0.60246E-02 Markov E=    -121.639117699016     t=     4104.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68110 E=    -121.638845580429     steps=   76 RMS= 0.59919E-02 Markov E=    -121.638830254230     t=     4104.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68111 E=    -119.999324759424     steps=   93 RMS= 0.68612E-02 Markov E=    -121.638845580429     t=     4104.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68112 E=    -121.633917086724     steps=   88 RMS= 0.78096E-02 Markov E=    -121.638845580429     t=     4104.9
guidesymopt> initial guidesym value for identity orientation=    -20.13263633    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20087987    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.88967093     iterations=    14 aa     -1.82179        -1.26510       -0.200908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06621620     iterations=     8 aa    -0.797029         1.78636        -2.14289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18823323     iterations=     8 aa    -0.531364        -2.40555       -0.214126E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21056776     iterations=    11 aa    -0.601320E-01     1.25136        -1.89970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75477554     iterations=    10 aa    -0.743849         2.15697        0.387953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24020241     iterations=     9 aa    -0.462959        -2.49376        -1.01474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43619353     iterations=    10 aa    -0.836586        0.815119        0.309461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17276513     iterations=     9 aa      1.24736        -1.36134         1.27373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17276513     iterations=     7 aa     0.277405         1.44558       -0.104791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03645479     iterations=     7 aa     -1.86307        0.904752       -0.848561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27134437     iterations=     5 aa     -1.22835         1.79165        0.880069E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02483215     iterations=    11 aa     0.893343        0.968026         1.78495    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.88967093     iterations=    12 aa     -2.38743        0.382912       -0.986040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43619353     iterations=    12 aa     0.119927         1.25238        -1.26096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97017495     iterations=    13 aa     0.817211         2.52172        0.491698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37670740     iterations=     9 aa     0.842764       -0.803764E-01     1.60924    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07096631     iterations=    16 aa    -0.615100        -1.25971       -0.971004    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30250312     iterations=     9 aa      1.26271        0.817060         2.48482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06649616     iterations=    10 aa     0.220010         2.22533         2.23160    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24494270     iterations=     8 aa     0.163878         1.33045       -0.405988    
guidesymopt> BEST orientation guidesym value     -22.88967093     for aa     -2.387427672        0.3829120724       -0.9860398901     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6339171     RMS=    0.7809588220E-02
guidesymcheck> mean and sd:         0.1757673930        0.2402777900 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.1117855762        1.1117855762       -3.4720057364
guidesymcheck> mean and sd:         0.1755384853        0.2397847148 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.0414966147        1.3114533070       -3.4976395507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68113 E=    -120.189377431089     steps=   57 RMS= 0.77809E-02 Markov E=    -121.633917086724     t=     4104.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68114 E=    -120.719218917528     steps=   65 RMS= 0.72232E-02 Markov E=    -121.633917086724     t=     4105.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68115 E=    -120.926433999483     steps=   85 RMS= 0.66537E-02 Markov E=    -121.633917086724     t=     4105.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68116 E=    -120.515168167029     steps=   90 RMS= 0.67910E-02 Markov E=    -121.633917086724     t=     4105.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68117 E=    -120.723075896891     steps=   54 RMS= 0.76633E-02 Markov E=    -121.633917086724     t=     4105.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68118 E=    -120.439152608241     steps=  119 RMS= 0.68050E-02 Markov E=    -121.633917086724     t=     4105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68119 E=    -119.559133393439     steps=  104 RMS= 0.76360E-02 Markov E=    -121.633917086724     t=     4105.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68120 E=    -119.582566800295     steps=   95 RMS= 0.76939E-02 Markov E=    -121.633917086724     t=     4105.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68121 E=    -121.639193734353     steps=   87 RMS= 0.74655E-02 Markov E=    -121.633917086724     t=     4105.4
guidesymopt> initial guidesym value for identity orientation=    -20.11092308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.87076983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33652573     iterations=    15 aa     0.467480       -0.586748        0.693898E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26542199     iterations=     8 aa    -0.485433       -0.770436        0.286464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51570970     iterations=     8 aa     -1.27660         2.40108         1.41771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04030694     iterations=    10 aa     -1.40337         1.71032       -0.356140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12269992     iterations=    11 aa     -1.40753       -0.357594        -1.04696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33652573     iterations=     8 aa     0.526897       -0.537097        0.265737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14718119     iterations=    19 aa    -0.223088        -2.18275         1.82266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00842954     iterations=     7 aa     0.502509         2.60991        -1.66920    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.87076983     iterations=    23 aa     0.207557        0.956889         1.05088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40002205     iterations=    12 aa    -0.302111        -2.20983        -1.07911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14718119     iterations=    13 aa      1.13911        0.942559        0.935082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26542199     iterations=     7 aa      2.30697        0.394270       -0.722155    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.87076983     iterations=     7 aa     0.598814        0.713306        0.155840    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.87076983     iterations=    13 aa     0.845023        0.424523       -0.597737    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.87076983     iterations=     8 aa      1.52882        -2.19274         1.32002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05308494     iterations=    13 aa     -1.11874        -1.43431         1.51947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51570970     iterations=    11 aa     0.811010         2.12058        0.705367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01494197     iterations=    11 aa      1.02399         2.10438         1.98707    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18390282     iterations=     9 aa     -2.81735        -1.22780       -0.100349E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00842954     iterations=     9 aa      1.01277        0.716989         1.42988    
guidesymopt> BEST orientation guidesym value     -22.87076983     for aa     0.2075572850        0.9568886071         1.050883994     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6391937     RMS=    0.7465530874E-02
guidesymcheck> mean and sd:         0.1772728771        0.2406531737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.0510253097        1.0510253097       -3.4822567044
guidesymcheck> mean and sd:         0.1766613454        0.2387267472 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1152084789        1.5122244436       -3.4655703222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68122 E=    -121.156669545349     steps=   93 RMS= 0.67073E-02 Markov E=    -121.639193734353     t=     4105.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68123 E=    -120.741085231597     steps=  124 RMS= 0.57443E-02 Markov E=    -121.639193734353     t=     4105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68124 E=    -121.036265996612     steps=   59 RMS= 0.68157E-02 Markov E=    -121.639193734353     t=     4105.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68125 E=    -121.002725661197     steps=  104 RMS= 0.75086E-02 Markov E=    -121.639193734353     t=     4105.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68126 E=    -121.628821064085     steps=   98 RMS= 0.66941E-02 Markov E=    -121.639193734353     t=     4105.7
guidesymopt> initial guidesym value for identity orientation=    -20.12838894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21136688    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19230840     iterations=    21 aa     0.987420         1.10807        -1.41035    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42302026     iterations=    16 aa    -0.497927         1.07078       -0.315447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09638312     iterations=     9 aa      1.55085       -0.283418       -0.100934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14192149     iterations=     6 aa     -2.31874        0.338346        -2.14796    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40233732     iterations=     9 aa    -0.335476         1.09762       -0.825659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14192149     iterations=     7 aa    -0.137720         1.48706        0.339046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14192149     iterations=     7 aa      1.76120        0.464205        -1.84814    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.82725301     iterations=    23 aa     0.967853        0.187114        -1.10249    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.82725301     iterations=     9 aa     -2.35983        0.529748E-01   -0.859973    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.82725301     iterations=    11 aa     0.498402        0.795818        0.413367    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36805259     iterations=     8 aa     0.935638        0.318181         2.37267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55493123     iterations=    15 aa     -1.00056       -0.667527E-01   -0.930392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21136688     iterations=     8 aa     0.729873E-01   -0.164916E-02    -1.29866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19230840     iterations=    10 aa      2.34232       -0.420803E-01     1.82962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21136688     iterations=     8 aa     0.531525E-01    0.424202E-01    0.931021E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42302026     iterations=    10 aa      2.25317        0.814780         1.53931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21136688     iterations=     9 aa     0.676928E-01    0.166110E-01   -0.772436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02294864     iterations=    11 aa     -1.47513        -1.98165         1.56208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07967481     iterations=    30 aa    -0.308111         2.99461       -0.250283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14192149     iterations=    15 aa    -0.289627         1.47640        0.502203    
guidesymopt> BEST orientation guidesym value     -22.82725301     for aa     0.9678529655        0.1871135114        -1.102489158     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6288211     RMS=    0.6694129643E-02
guidesymcheck> mean and sd:         0.1794038739        0.2404376755 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.0745563909        1.0745563909       -3.4626959607
guidesymcheck> mean and sd:         0.1779240826        0.2371245182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1153353847        1.5257781187       -3.4628044443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68127 E=    -121.114448873689     steps=   73 RMS= 0.71733E-02 Markov E=    -121.628821064085     t=     4105.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68128 E=    -121.639230549175     steps=   64 RMS= 0.52039E-02 Markov E=    -121.628821064085     t=     4105.8
guidesymopt> initial guidesym value for identity orientation=    -20.12640412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19809840    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37257553     iterations=    18 aa      2.68406         1.40042        -1.18101    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42260226     iterations=    11 aa     0.139800        -2.14303       -0.841953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02190210     iterations=     8 aa     -1.15422       -0.867266        -2.12067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24098160     iterations=    11 aa      1.90068        0.267000        -2.44013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37257553     iterations=     8 aa    -0.351057       -0.824286        -1.94892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96050804     iterations=    24 aa      2.63372       -0.140672       -0.462039    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44437181     iterations=    13 aa      1.49645        -1.30747        0.303703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08340595     iterations=     9 aa     -1.56294        0.111291        0.581073E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30006626     iterations=     7 aa      2.17126        0.750795       -0.554057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07662000     iterations=     9 aa     -1.35244       -0.900660         1.57768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26089858     iterations=    10 aa      1.27235        0.614780         2.65803    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.87654998     iterations=     9 aa     -1.01858        0.987048         2.82839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37257553     iterations=    10 aa     0.882575        0.432868E-01     1.87457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42260226     iterations=    12 aa     0.954919        -1.81718       -0.337708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42260226     iterations=    15 aa      1.60008        -1.26706        0.184779    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30355664     iterations=    11 aa      1.02503       -0.433189        0.827233    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.87654998     iterations=    10 aa      1.07641       -0.508832        -2.23795    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19809840     iterations=    11 aa     -2.37972         2.01359       -0.100425    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97362163     iterations=     8 aa    -0.401080E-01    0.448908       -0.452669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30355664     iterations=     8 aa    -0.387433        -1.20839        -1.81097    
guidesymopt> BEST orientation guidesym value     -22.87654998     for aa      1.076413447       -0.5088318304        -2.237948284     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6392305     RMS=    0.5203943126E-02
guidesymcheck> mean and sd:         0.1774036474        0.2412188589 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.0585623590        1.0585623590       -3.4889869380
guidesymcheck> mean and sd:         0.1776253944        0.2410028568 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.1206557205        1.5114020251       -3.4666891737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68129 E=    -120.316236873625     steps=   78 RMS= 0.53024E-02 Markov E=    -121.639230549175     t=     4105.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68130 E=    -120.243413338715     steps=  138 RMS= 0.64509E-02 Markov E=    -121.639230549175     t=     4105.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68131 E=    -120.740123132272     steps=  116 RMS= 0.68196E-02 Markov E=    -121.639230549175     t=     4106.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68132 E=    -121.639051443376     steps=  115 RMS= 0.68998E-02 Markov E=    -121.639230549175     t=     4106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68133 E=    -121.142556666255     steps=   66 RMS= 0.74065E-02 Markov E=    -121.639051443376     t=     4106.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68134 E=    -120.839178953663     steps=   69 RMS= 0.62837E-02 Markov E=    -121.639051443376     t=     4106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68135 E=    -121.639520407816     steps=   65 RMS= 0.44404E-02 Markov E=    -121.639051443376     t=     4106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68136 E=    -121.638169894612     steps=   80 RMS= 0.61609E-02 Markov E=    -121.639520407816     t=     4106.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68137 E=    -120.733628453909     steps=   97 RMS= 0.65817E-02 Markov E=    -121.638169894612     t=     4106.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68138 E=    -121.597300906905     steps=   70 RMS= 0.71420E-02 Markov E=    -121.638169894612     t=     4106.3
guidesymopt> initial guidesym value for identity orientation=    -20.20971389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58458221    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65823985     iterations=    16 aa      2.43237        0.453104         1.20544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38111486     iterations=    10 aa     -2.22308        0.867539        0.500038    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.58458221     iterations=    13 aa     0.883068        0.382450       -0.734085    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.58458221     iterations=    14 aa    -0.192067        -2.30073        0.737691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.58458221     iterations=    10 aa      1.05403       -0.856638        -2.66894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43245808     iterations=    26 aa     0.110121       -0.998295E-01    -1.83313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21243029     iterations=    10 aa     0.354438         1.61731        0.210468    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65823985     iterations=    14 aa      1.27535        -1.74368        0.280632E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99320814     iterations=     7 aa      2.03517        0.549572E-01   -0.244955E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78310118     iterations=    10 aa    -0.518680       -0.912086        0.763423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21243029     iterations=    27 aa     0.838273         1.43083       -0.267776    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09269495     iterations=     7 aa     0.578613         1.41772         2.28527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43181974     iterations=     8 aa     -1.21633       -0.136519         1.13120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65823985     iterations=    15 aa    -0.390362        0.907175       -0.368720    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65823985     iterations=    14 aa     0.346798         1.06839        -1.67395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50037320     iterations=    10 aa    -0.654891       -0.609489       -0.283265    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78310118     iterations=    10 aa    -0.808686       -0.623304        0.411448E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.58458221     iterations=     9 aa     -2.17617       -0.628655       -0.575546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44172318     iterations=    17 aa      2.64159         1.77440       -0.365686    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.58458221     iterations=    17 aa     0.270222        0.935762        0.893134    
guidesymopt> BEST orientation guidesym value     -22.58458221     for aa     0.8830682393        0.3824499368       -0.7340851179     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5973009     RMS=    0.7141998837E-02
guidesymcheck> mean and sd:         0.2352291292        0.3353218770 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8738004491        1.8738004491       -3.6691567307
guidesymcheck> mean and sd:         0.2322954467        0.3238053367 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6316472533        3.5054477024       -3.6691567307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68139 E=    -121.103638554700     steps=  106 RMS= 0.76034E-02 Markov E=    -121.597300906905     t=     4106.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68140 E=    -121.603339491726     steps=   80 RMS= 0.76138E-02 Markov E=    -121.597300906905     t=     4106.5
guidesymopt> initial guidesym value for identity orientation=    -20.41533233    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83233526    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.66131117     iterations=    18 aa     -1.03248        -1.97552        0.316105    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83233526     iterations=    10 aa     -1.36118        -2.75441         1.69616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46703561     iterations=    13 aa      2.40013        0.888390         1.06979    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94012019     iterations=    17 aa     0.650129         2.16405        0.736325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29612496     iterations=    10 aa     -2.02186        -1.79262        0.105784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61476353     iterations=    12 aa     -2.80397         1.25142       -0.134289    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61476353     iterations=    10 aa     0.134260E-01    0.129985         1.95577    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70913261     iterations=     9 aa      2.28362       -0.312247        0.911689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30799910     iterations=    16 aa      1.79116        0.428105        -2.54623    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30799910     iterations=    10 aa     -2.32037       -0.804811        -1.76768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68374180     iterations=     7 aa      2.29262        0.621608         1.28035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61476353     iterations=    15 aa     -2.37179        -1.88964        0.307514E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.66131117     iterations=    14 aa      1.02969        0.775684E-02    -1.46418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21209546     iterations=    11 aa     -1.40043        -1.41596         1.52107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29052800     iterations=    10 aa     0.504513        -2.07506       -0.985106    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66355377     iterations=    10 aa     0.504235       -0.651170        0.318530E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38323556     iterations=     9 aa     0.407556        -2.51164         1.58642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94012019     iterations=    15 aa     -2.31075         1.91773         1.55182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70913261     iterations=    10 aa      1.80509        -1.21920        0.416163    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.66131117     iterations=    22 aa    -0.403885         1.07111         2.05977    
guidesymopt> BEST orientation guidesym value     -22.66131117     for aa     -1.032477997        -1.975519320        0.3161048800     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6033395     RMS=    0.7613835909E-02
guidesymcheck> mean and sd:         0.2277943543        0.3383214118 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9595459192        1.9595459192       -3.8827559962
guidesymcheck> mean and sd:         0.2104419544        0.2802231069 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.0963457314        1.6318110212       -3.7333945611
      13        1.2522494204        3.2117953396       -3.8827559962
guidesymcheck> suggest replacing atom       13 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68141 E=     -121.3950321508 steps=   51 RMS= 0.74532E-02                               t=     4106.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68142 E=     -121.6011716694 steps=   39 RMS= 0.65588E-02                               t=     4106.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68143 E=    -121.609556857912     steps=   53 RMS= 0.71772E-02 Markov E=    -121.603339491726     t=     4106.6
guidesymopt> initial guidesym value for identity orientation=    -20.28239012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75960071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36947937     iterations=     7 aa     -1.05437        -1.15456         2.28129    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46090179     iterations=     7 aa     0.103662        0.631038E-01    0.626415    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24429412     iterations=     9 aa      2.39556        0.695023E-01     2.28614    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.65279584     iterations=    19 aa     -2.35811       -0.118141E-01   -0.854202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24891037     iterations=    15 aa     -1.61108       -0.764493         1.82719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25242166     iterations=    11 aa      1.62660        0.354902       -0.196963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23731006     iterations=    12 aa      1.44441        -2.70166       -0.850233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88660818     iterations=    18 aa    -0.493203E-01    -1.10933         1.60768    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.65279584     iterations=     9 aa      1.01962        0.524365E-01    -1.39631    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.65279584     iterations=    11 aa     0.686138        0.631231       -0.121924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75960071     iterations=    13 aa    -0.565027        0.809144       -0.407608E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.65279584     iterations=     9 aa     -2.06853       -0.878449       -0.448238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50359175     iterations=    24 aa     -1.89871         1.30868        0.499246    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50706872     iterations=    13 aa     0.363313       -0.757850       -0.478861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46090179     iterations=     7 aa      3.08441       -0.998558        0.100664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50706872     iterations=    16 aa      1.01119         2.37597        -1.01839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24429412     iterations=     7 aa      2.17543       -0.347428         2.11317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44269625     iterations=     9 aa    -0.184865         2.07957         2.31584    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73444832     iterations=     9 aa     -1.55413         1.30532        0.203776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88660818     iterations=    17 aa    -0.515130         1.80432        -3.28318    
guidesymopt> BEST orientation guidesym value     -22.65279584     for aa     0.6861378205        0.6312313433       -0.1219235909     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6095569     RMS=    0.7177208357E-02
guidesymcheck> mean and sd:         0.2166185098        0.2952027096 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.2382993736        1.2382993736       -3.7081947343
guidesymcheck> mean and sd:         0.2377782693        0.4276987638 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.8518042384        3.6386496647       -3.7051636670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68144 E=    -119.492235067655     steps=   89 RMS= 0.73017E-02 Markov E=    -121.609556857912     t=     4106.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68145 E=    -121.602554304764     steps=   49 RMS= 0.65803E-02 Markov E=    -121.609556857912     t=     4106.7
guidesymopt> initial guidesym value for identity orientation=    -20.45935846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90656806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26764025     iterations=     7 aa     -1.23703       -0.820095        0.334385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28065623     iterations=    12 aa    -0.250770        0.419721        -2.91001    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90656806     iterations=     9 aa     0.435363       -0.990467       -0.624105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56891475     iterations=     9 aa      1.35283        -1.06255       -0.500202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74581509     iterations=    30 aa     -1.28259       -0.502668         2.15571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43981898     iterations=    17 aa      1.99229       -0.825582        -1.69973    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43981898     iterations=     9 aa     -1.58126         1.03012        -2.25912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32032564     iterations=    10 aa    -0.800690       -0.872157         2.46317    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.67959673     iterations=    10 aa    -0.327567E-01    -2.33951        0.801921    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.67959673     iterations=    15 aa    -0.865201        -2.06777        0.405948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74581509     iterations=    18 aa    -0.340239         1.05798       -0.726801    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90656806     iterations=    24 aa     -2.06892        0.574183        0.648721    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64970602     iterations=     9 aa     0.386730E-02    0.125686         1.95265    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56891475     iterations=    12 aa     -1.46299       -0.448057         1.01728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73515739     iterations=    12 aa     0.290059       -0.803036       -0.483225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00065164     iterations=     7 aa    -0.874553       -0.453892       -0.269178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73515739     iterations=    11 aa     -2.00598         1.19867        0.436298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21506603     iterations=     6 aa      2.38114       -0.480649        -1.96477    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00065164     iterations=     9 aa     0.689839        -1.21503         2.59759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56474769     iterations=     9 aa     -2.57175        -1.36981        0.987623    
guidesymopt> BEST orientation guidesym value     -22.67959673     for aa    -0.8652009912        -2.067767515        0.4059480943     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6025543     RMS=    0.6580261245E-02
guidesymcheck> mean and sd:         0.2261590595        0.3421299846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9934221812        1.9934221812       -3.8683435142
guidesymcheck> mean and sd:         0.2102033006        0.2825027555 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.0958314827        1.6186413001       -3.7330391818
      13        1.2329048964        3.2263270776       -3.8683435142
guidesymcheck> suggest replacing atom       13 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68146 E=     -121.3948023350 steps=   53 RMS= 0.70424E-02                               t=     4106.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68147 E=     -121.6020216754 steps=   43 RMS= 0.63104E-02                               t=     4106.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68148 E=    -121.284891591674     steps=   60 RMS= 0.74275E-02 Markov E=    -121.602554304764     t=     4106.8
guidesymopt> initial guidesym value for identity orientation=    -20.23473986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24761983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23444981     iterations=    11 aa     -1.59323        -2.07940        0.246586    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67933042     iterations=    11 aa     -2.39898        0.918367E-01     1.02856    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55629841     iterations=    11 aa     -1.66717        0.391159       -0.283623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66910132     iterations=    11 aa    -0.986279       -0.208821         1.99595    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67933042     iterations=     8 aa     -2.22832        0.603517        0.811059    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.30888349     iterations=    12 aa    -0.421744        -2.24489        0.637557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83884765     iterations=    13 aa      2.01503        0.817441       -0.269397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23933247     iterations=    15 aa     -1.27657         2.51241       -0.152561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67933042     iterations=    14 aa    -0.446852        -1.02443        -1.77967    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55629841     iterations=     5 aa     -1.69470       -0.240162        0.269078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23444981     iterations=    11 aa     -2.64364        0.598764       -0.538725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66516669     iterations=    14 aa     0.679020         1.19048        -2.15294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67933042     iterations=    23 aa     0.358968         2.27362       -0.790970    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25829023     iterations=    14 aa    -0.702420E-01    -1.35085        0.492659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23933247     iterations=    10 aa     0.122212         2.89074       -0.365277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73084517     iterations=     9 aa     0.977075        -1.51976        -1.01836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67933042     iterations=    13 aa     0.233652         2.27222       -0.735516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73084517     iterations=    11 aa     0.275461        -1.98767        -1.59843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36523127     iterations=     9 aa      1.53723        -1.54564       -0.353004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73084517     iterations=    15 aa     0.537700         2.38355         2.14757    
guidesymopt> BEST orientation guidesym value     -22.30888349     for aa    -0.4217439595        -2.244890740        0.6375570455     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2848916     RMS=    0.7427480891E-02
guidesymcheck> mean and sd:         0.2484102362        0.3874790896 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.6062868957        2.6062868957       -3.6662053005
guidesymcheck> mean and sd:         0.2556293588        0.3807223077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.3105871283        4.9168740239       -3.6662053005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68149 E=    -120.173449030992     steps=   97 RMS= 0.77973E-02 Markov E=    -121.284891591674     t=     4106.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68150 E=    -120.597837513677     steps=   81 RMS= 0.72111E-02 Markov E=    -121.284891591674     t=     4107.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68151 E=    -121.146104962948     steps=   71 RMS= 0.68475E-02 Markov E=    -121.284891591674     t=     4107.0
guidesymopt> initial guidesym value for identity orientation=    -20.31146953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69044454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37887324     iterations=    10 aa     0.256774        -1.39643        0.701908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16790490     iterations=    11 aa      2.28249       -0.412771         1.52448    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.99040072     iterations=    10 aa      1.05186       -0.451652        -2.16487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37952622     iterations=     8 aa    -0.551827        -1.30590        0.596948    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42919204     iterations=    11 aa     -2.96584        0.801703        0.737845E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30482690     iterations=    10 aa      2.30526        -1.40671         1.02794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43531488     iterations=     8 aa      1.70792        0.185264        0.625667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65806337     iterations=     8 aa     0.700126         1.25726        -2.15388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69044454     iterations=    10 aa     0.592570       -0.777150        0.226822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37887324     iterations=     7 aa      1.16009        -1.13171         1.68485    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26354940     iterations=    14 aa    -0.407008        0.857109E-01    -1.68497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65806337     iterations=    18 aa    -0.848340        0.746824        0.203436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42919204     iterations=    11 aa     0.710466E-01   -0.463602E-01    0.594833    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83038542     iterations=    10 aa    -0.878912       -0.505224       -0.206391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65806337     iterations=     9 aa    -0.308771E-01    -2.14631       -0.924742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83038542     iterations=    11 aa      2.03986        -1.47205        -1.32669    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26354940     iterations=    13 aa     0.410233         2.82719        0.374047    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44207969     iterations=    10 aa     0.215690        -1.08938        -1.07633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69044454     iterations=    15 aa     0.191868       -0.973328       -0.612472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98421723     iterations=    11 aa     -1.52151        -1.48570       -0.680498    
guidesymopt> BEST orientation guidesym value     -21.99040072     for aa      1.051856707       -0.4516520519        -2.164869035     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1461050     RMS=    0.6847510036E-02
guidesymcheck> mean and sd:         0.2903113953        0.3092072363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5685672309        1.5685672309       -3.6487667325
guidesymcheck> mean and sd:         0.2835222823        0.2789498758 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68152 E=    -120.317699967619     steps=   81 RMS= 0.60126E-02 Markov E=    -121.146104962948     t=     4107.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68153 E=    -119.801203241979     steps=   66 RMS= 0.68146E-02 Markov E=    -121.146104962948     t=     4107.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68154 E=    -120.465594568856     steps=   69 RMS= 0.71077E-02 Markov E=    -121.146104962948     t=     4107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68155 E=    -120.941482539164     steps=  107 RMS= 0.56825E-02 Markov E=    -121.146104962948     t=     4107.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68156 E=    -120.803234468542     steps=   70 RMS= 0.78144E-02 Markov E=    -121.146104962948     t=     4107.3
guidesymopt> initial guidesym value for identity orientation=    -20.13087047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.77589032    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.99450070     iterations=    12 aa      1.41800         1.65618        0.235789    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01218399     iterations=    13 aa     -1.61639        -1.29060        -1.28668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02599874     iterations=     7 aa      2.51717        -1.24875        0.396726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53744346     iterations=     9 aa     0.313822         1.22869        -1.62455    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.77589032     iterations=    10 aa     -2.26191       -0.425054       -0.629533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59450689     iterations=    15 aa     -1.20784       -0.763964        -2.81525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24290296     iterations=    14 aa    -0.963770        -2.16310       -0.197881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27416873     iterations=     8 aa     0.464403        -1.05983        -2.67570    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15828693     iterations=     8 aa      1.60904         2.59878        0.162500    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.77589032     iterations=    12 aa     0.479014        -2.40494         1.01607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33893499     iterations=     9 aa    -0.996605E-01   -0.476700         1.58574    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.77589032     iterations=    19 aa     0.715432        -2.39437         1.09385    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59450689     iterations=    15 aa     0.685189         2.27372       -0.917837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49792405     iterations=     6 aa      2.12548       -0.933430        0.412496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41703658     iterations=     7 aa      1.68796       -0.705954         2.21334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49792405     iterations=    10 aa    -0.941593        0.366942E-01     1.44695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99450070     iterations=    15 aa      1.37437         1.69603        0.266492    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.77589032     iterations=    14 aa     0.861410        0.369791       -0.680861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41703658     iterations=    13 aa     -2.10679        0.875777         1.82995    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53744346     iterations=    11 aa     -1.27584       -0.552756E-01     1.66489    
guidesymopt> BEST orientation guidesym value     -21.77589032     for aa     0.4248929049        0.8308444571        0.6041497023     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8032345     RMS=    0.7814425520E-02
guidesymcheck> mean and sd:         0.3516684760        0.4254630797 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        1.6310716005        1.6310716005       -3.4419180560
      51        1.7236064612        1.7236064612       -3.6856287135
      33        1.8976590247        1.8976590247       -3.5722366189
guidesymcheck> suggest replacing atom       33 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68157 E=     -119.4931145687 steps=   76 RMS= 0.76231E-02                               t=     4107.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68158 E=     -120.3520724445 steps=  100 RMS= 0.78385E-02                               t=     4107.4
guidesymcheck> mean and sd:         0.3369200069        0.3899821079 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.7626689847        3.4862754459       -3.7232701361
      23        1.7987894600        1.9966107187       -3.1733408460
guidesymcheck> suggest replacing atom       23 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68159 E=     -119.6844507554 steps=   56 RMS= 0.65569E-02                               t=     4107.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68160 E=     -121.2842257922 steps=   88 RMS= 0.63795E-02                               t=     4107.5
guidesymcheck> new minimum improves the energy from     -120.8032345     to     -121.2842258    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68161 E=    -120.699672284078     steps=  148 RMS= 0.64203E-02 Markov E=    -121.284225792238     t=     4107.5
guidesymopt> initial guidesym value for identity orientation=    -20.29099577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76111753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35033888     iterations=    10 aa     -1.69858        -1.37819        -1.37463    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76111753     iterations=    12 aa      2.25315        0.746679         1.35088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66575107     iterations=     6 aa     0.904116       -0.557473        0.464869    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42640225     iterations=     6 aa     -1.44430       -0.448166        -1.59478    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.27332345     iterations=    15 aa     0.574729        0.748551        0.291522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72844554     iterations=    14 aa    -0.788506         1.97428       -0.186024    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.27332345     iterations=    13 aa     0.602265        0.724525        0.219910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72844554     iterations=    11 aa      1.16328       -0.124799         1.67052    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76111753     iterations=    15 aa      1.85757         2.08078         1.70913    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.27332345     iterations=    10 aa     -1.83315        -1.23040       -0.186768    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35033888     iterations=    10 aa     -2.42744       -0.610359        -1.78351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53403853     iterations=    13 aa      1.33722       -0.603441       -0.759249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88182784     iterations=    12 aa     -1.75166         2.20196         1.39456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39244914     iterations=    17 aa    -0.410094        0.281798        -2.17626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49756587     iterations=     9 aa    -0.950343        -1.25693         2.59504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39244914     iterations=    10 aa      2.74957        0.268393       -0.223381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66575107     iterations=    10 aa     -2.17481        -1.32592         1.44407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69265534     iterations=    11 aa    -0.816497        -1.83399         2.14937    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76111753     iterations=    13 aa     0.696594         1.22446        -2.15453    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53117700     iterations=    20 aa     -1.47545       -0.449857       -0.902513    
guidesymopt> BEST orientation guidesym value     -22.27332345     for aa     0.6022647276        0.7245254461        0.2199104104     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2842258     RMS=    0.6420309844E-02
guidesymcheck> mean and sd:         0.2809065164        0.3352129181 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2730037716        0.3262304196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.3775486740        1.7463868316       -3.5690305813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68162 E=    -120.324632843853     steps=   91 RMS= 0.65110E-02 Markov E=    -121.284225792238     t=     4107.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68163 E=    -121.308491993949     steps=   76 RMS= 0.64686E-02 Markov E=    -121.284225792238     t=     4107.7
guidesymopt> initial guidesym value for identity orientation=    -20.26135156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91122103    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73593643     iterations=    12 aa      1.28039        -2.57859        -1.63712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32125527     iterations=     8 aa      1.39841         2.80998       -0.218679    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91122103     iterations=    10 aa      1.96257       -0.744215        0.614664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73593643     iterations=    10 aa      1.46094         1.51055        0.205414    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.10253976     iterations=    13 aa    -0.474908        -2.22813        0.660124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32125527     iterations=    14 aa      2.66229         1.79117       -0.190604    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91122103     iterations=     8 aa     -1.38732        -2.04149        -1.46153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35169652     iterations=    15 aa     -1.17562         1.58598        -1.42860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73593643     iterations=     7 aa     -1.06685        0.893834        -2.34186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68781297     iterations=    22 aa    -0.160979        -1.09813        -1.24406    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32351100     iterations=     9 aa     -1.78694         1.61197       -0.953878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73031439     iterations=    33 aa      2.30438        0.253326       -0.634230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91122103     iterations=    16 aa    -0.985085        -2.14500        -1.31595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73031439     iterations=    11 aa     0.563422        -1.08072         2.44590    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32351100     iterations=     9 aa     -2.17801        0.601349       -0.491720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73031439     iterations=    15 aa     -1.16663         2.37482         1.24399    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.10253976     iterations=    20 aa      1.05968       -0.713866        -2.43741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73031439     iterations=    13 aa      2.25738        0.431101       -0.553840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17290307     iterations=    10 aa    -0.954374        -2.48361       -0.420908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32125527     iterations=    15 aa     0.979978E-01   -0.103749       -0.771027    
guidesymopt> BEST orientation guidesym value     -22.10253976     for aa    -0.4749081235        -2.228130580        0.6601235941     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3084920     RMS=    0.6468563884E-02
guidesymcheck> mean and sd:         0.3202199424        0.4025226365 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.6134341303        1.6134341303       -3.6235497765
      58        1.7195553711        1.7195553711       -3.5641979688
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68164 E=     -120.4800946977 steps=   95 RMS= 0.78059E-02                               t=     4107.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68165 E=     -121.2907221697 steps=   97 RMS= 0.61291E-02                               t=     4107.8
guidesymcheck> mean and sd:         0.2943307970        0.3460964643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3790669496        1.8457606331       -2.9694640332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68166 E=    -121.172483418217     steps=   82 RMS= 0.71636E-02 Markov E=    -121.308491993949     t=     4107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68167 E=    -120.556999330822     steps=   61 RMS= 0.63917E-02 Markov E=    -121.308491993949     t=     4107.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68168 E=    -121.290814311105     steps=   54 RMS= 0.67662E-02 Markov E=    -121.308491993949     t=     4107.9
guidesymopt> initial guidesym value for identity orientation=    -20.31283962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40757041    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.40660186     iterations=    13 aa      1.07578       -0.526638        -2.21020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73305385     iterations=    14 aa    -0.920243        0.563419        0.436397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24225300     iterations=    11 aa      2.38324        -1.35610         1.05638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13417910     iterations=     7 aa      1.14114       -0.147194         2.65839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37684922     iterations=    11 aa      1.33347        -1.46042         2.16106    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.40660186     iterations=     9 aa      1.07155       -0.581762        -2.28291    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.40660186     iterations=    10 aa     -1.20753        0.963048         3.01018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50291447     iterations=    12 aa     0.738674       -0.989829         2.17609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41608269     iterations=     8 aa      1.12174        -1.30647       -0.888688    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.40660186     iterations=    17 aa    -0.901714         1.04902         2.71729    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.40660186     iterations=    13 aa     -1.58409        -1.52799        0.613058E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40757041     iterations=    14 aa     -2.19429        -2.18704        0.194114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34402763     iterations=    11 aa     0.294576E-01   -0.465037         2.18988    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.40660186     iterations=     7 aa     0.670933        0.659375        0.274112E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07554387     iterations=    10 aa     0.405289         2.86259         1.15306    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.40660186     iterations=    17 aa     -1.93099         2.02990        -1.42433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37684922     iterations=    14 aa    -0.248662         1.81063         1.21467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65521534     iterations=    24 aa     -1.35835         1.65201        0.170786    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65521534     iterations=    13 aa      1.83377         1.80203        -1.37874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58919117     iterations=    17 aa     0.412810        -1.06699         2.30443    
guidesymopt> BEST orientation guidesym value     -22.40660186     for aa      1.075780782       -0.5266382096        -2.210201692     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.2908143     RMS=    0.6766214892E-02
guidesymcheck> mean and sd:         0.2561323420        0.3164436905 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2604021035        0.3346217007 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.2830233404        1.4040918583       -2.6389035377
      13        1.4941928232        2.5628435996       -3.5343700513
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68169 E=     -120.3695501796 steps=   72 RMS= 0.79319E-02                               t=     4108.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68170 E=     -121.5041924311 steps=   77 RMS= 0.48368E-02                               t=     4108.1
guidesymcheck> new minimum improves the energy from     -121.2908143     to     -121.5041924    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68171 E=    -120.486647421227     steps=  107 RMS= 0.70493E-02 Markov E=    -121.504192431071     t=     4108.1
guidesymopt> initial guidesym value for identity orientation=    -20.26950250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37636418    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.34573304     iterations=     7 aa     0.576670        0.737761        0.248058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15844058     iterations=     8 aa     0.252505         2.34577       -0.100310    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49220281     iterations=     7 aa     0.630898        -1.18548         2.64178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30524663     iterations=     9 aa    -0.985975         1.64184         1.34063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27171379     iterations=     6 aa     -1.12544        -1.01456       -0.274592    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60619441     iterations=    17 aa     0.636842         2.23725       -0.932655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41761867     iterations=    20 aa      1.86110       -0.666219         1.45401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16045515     iterations=    13 aa     0.744107        -2.49621        0.152987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60619441     iterations=     9 aa     0.855871       -0.540900        0.801600    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.34573304     iterations=     9 aa    -0.610154         1.07876         2.37699    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.34573304     iterations=    10 aa    -0.321975         1.08345         1.98425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36720165     iterations=    12 aa      1.17980       -0.669953         1.43403    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36720165     iterations=    14 aa     0.825265E-01     1.93446       -0.353814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60619441     iterations=    11 aa     0.952301       -0.413306         1.08198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69699598     iterations=    19 aa     -1.25389       -0.363415         1.96572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60619441     iterations=    15 aa     0.807732         2.21424        -1.00301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42594854     iterations=     8 aa    -0.927611         1.10496        0.975508    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.34573304     iterations=    14 aa     0.240575        0.949318         1.01418    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25190041     iterations=    10 aa     0.966256        -1.30997        -1.63242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49220281     iterations=    24 aa     0.637107         2.22863        0.758385    
guidesymopt> BEST orientation guidesym value     -22.34573304     for aa     0.5766701153        0.7377605912        0.2480578895     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5041924     RMS=    0.7049255191E-02
guidesymcheck> mean and sd:         0.2440156800        0.2845129374 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2458968074        0.3037975797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5955538476        1.8488651657       -3.5140090715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68172 E=    -120.042765766611     steps=  101 RMS= 0.71346E-02 Markov E=    -121.504192431071     t=     4108.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68173 E=    -121.504377461443     steps=   69 RMS= 0.43183E-02 Markov E=    -121.504192431071     t=     4108.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68174 E=    -120.660202394744     steps=  119 RMS= 0.52060E-02 Markov E=    -121.504377461443     t=     4108.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68175 E=    -117.504446429622     steps=  143 RMS= 0.79519E-02 Markov E=    -121.504377461443     t=     4108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68176 E=    -121.503857164662     steps=   67 RMS= 0.75348E-02 Markov E=    -121.504377461443     t=     4108.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68177 E=    -121.310348714414     steps=   67 RMS= 0.65779E-02 Markov E=    -121.503857164662     t=     4108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68178 E=    -119.780621054426     steps=   70 RMS= 0.60118E-02 Markov E=    -121.503857164662     t=     4108.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68179 E=    -118.977580418161     steps=  101 RMS= 0.60050E-02 Markov E=    -121.503857164662     t=     4108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68180 E=    -121.244863237281     steps=   74 RMS= 0.65123E-02 Markov E=    -121.503857164662     t=     4108.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68181 E=    -121.458902979823     steps=   76 RMS= 0.71003E-02 Markov E=    -121.503857164662     t=     4108.7
guidesymopt> initial guidesym value for identity orientation=    -20.28301463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67370938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38264720     iterations=     7 aa      1.15791         1.77019         1.82598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33466435     iterations=     9 aa     -1.69582         1.17404         1.00250    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.53593721     iterations=    14 aa     -2.17760         1.51984        -1.32761    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.53593721     iterations=    22 aa     -1.72450        -1.36897       -0.111129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66095215     iterations=    10 aa      1.37847        -1.41684        0.764196E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36893009     iterations=    11 aa     0.890229E-01     1.71583        0.969713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40858771     iterations=    11 aa     0.121889        0.533619E-01     2.11288    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.53593721     iterations=    21 aa     0.659227        -2.37819         1.10294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12112904     iterations=    19 aa      1.87212         1.67502       -0.774739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35792096     iterations=     8 aa      1.05502        -1.57854        0.411124    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.53593721     iterations=     7 aa     0.608955        0.720586        0.182961    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.53593721     iterations=    17 aa      1.08306       -0.341606        -1.96247    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67370938     iterations=    16 aa     -1.07530        0.189848        -1.19013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23359545     iterations=    15 aa     -1.38825         1.97815       -0.306158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67370938     iterations=    10 aa    -0.987544       -0.283027       -0.369002    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12112904     iterations=     7 aa     -2.69310        0.597707         1.11089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37360056     iterations=    16 aa     -2.44759        0.649057         2.13439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40412520     iterations=    13 aa     0.808491        -1.96948       -0.684647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35792096     iterations=    11 aa     -1.46072        -1.56739        -1.35170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67370938     iterations=    11 aa     -1.02410        0.659842        -1.89173    
guidesymopt> BEST orientation guidesym value     -22.53593721     for aa     0.6089554398        0.7205855186        0.1829612411     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4589030     RMS=    0.7100254384E-02
guidesymcheck> mean and sd:         0.2414447172        0.3082056963 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.1821058203        1.1821058203       -3.4988627616
guidesymcheck> mean and sd:         0.2319377508        0.2910830381 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68182 E=    -121.459564038639     steps=   73 RMS= 0.69232E-02 Markov E=    -121.458902979823     t=     4108.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68183 E=    -120.109399090546     steps=   75 RMS= 0.72294E-02 Markov E=    -121.459564038639     t=     4108.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68184 E=    -120.077783160507     steps=  111 RMS= 0.64221E-02 Markov E=    -121.459564038639     t=     4108.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68185 E=    -121.289969052197     steps=   78 RMS= 0.62483E-02 Markov E=    -121.459564038639     t=     4108.9
guidesymopt> initial guidesym value for identity orientation=    -20.14865139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49904232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.70914635     iterations=    15 aa    -0.581536         1.09906         2.30736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08520371     iterations=     7 aa    -0.331723       -0.210623        0.194013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46443913     iterations=    22 aa     -1.05401        0.528649        0.652137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26743464     iterations=    11 aa     0.892243        -1.96091       -0.726307    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.70914635     iterations=    10 aa      1.73321        -2.09779         1.39794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40368420     iterations=    18 aa     -2.10226        0.936561        0.620775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40368420     iterations=    22 aa     -2.51101       -0.538611         1.18390    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32414463     iterations=    11 aa      1.39429         1.74624       -0.756360E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28037566     iterations=     5 aa     -2.26467       -0.498121        -1.84141    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.70914635     iterations=    26 aa     0.115945        -2.34914        0.903137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28037566     iterations=     9 aa      2.44948        0.194056         1.97180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49904232     iterations=    10 aa    -0.812543       -0.593287        0.240337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28037566     iterations=     9 aa      1.70087        -1.05785         1.30038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46443913     iterations=    19 aa      1.30743        -1.49568       -0.244071E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28066812     iterations=    10 aa     -1.12581         1.20815         1.52000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22350137     iterations=     7 aa     0.864170        -1.25596         1.63871    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18978971     iterations=     9 aa     0.986284        0.892256         1.50642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26743464     iterations=    10 aa     0.658789        -2.09182       -0.864348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40368420     iterations=    12 aa     0.196170       -0.913932       -0.670081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46443913     iterations=    12 aa      1.82501       -0.869507        0.499623    
guidesymopt> BEST orientation guidesym value     -22.70914635     for aa      1.733210283        -2.097791468         1.397941937     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2899691     RMS=    0.6248321653E-02
guidesymcheck> mean and sd:         0.2027581474        0.2745740786 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2042345676        0.2793609173 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68186 E=    -120.807046028189     steps=   85 RMS= 0.61328E-02 Markov E=    -121.289969052197     t=     4109.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68187 E=    -121.461691294679     steps=  123 RMS= 0.68829E-02 Markov E=    -121.289969052197     t=     4109.1
guidesymopt> initial guidesym value for identity orientation=    -20.27678812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61814836    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61814836     iterations=    11 aa    -0.453933       -0.998753         1.18756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40805235     iterations=     7 aa    -0.613934        -3.11279        0.159986    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47556968     iterations=     9 aa     0.177997         2.26750        0.584794    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63499327     iterations=    13 aa     0.715483        -1.87861       -0.466590    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55675578     iterations=    15 aa     -1.80943         1.25034        0.449909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61814836     iterations=    12 aa    -0.674567       -0.804092        0.698468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47556968     iterations=    11 aa    -0.120032       -0.960752        0.906702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33884467     iterations=    15 aa     0.873677        -1.23189         1.65900    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.51450955     iterations=     8 aa     0.884280        0.390075       -0.654104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63499327     iterations=    12 aa      1.75017       -0.980148        0.432735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22699994     iterations=    10 aa     0.540031       -0.517923       -0.303573    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.51450955     iterations=     9 aa     0.382074        0.893038        0.731848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42248678     iterations=    11 aa      1.43291       -0.173156       -0.245289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55675578     iterations=    14 aa     0.975151         2.18720        -1.06532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61814836     iterations=    14 aa     0.466950        -3.02440        -1.62744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61814836     iterations=    12 aa    -0.270363        -1.11533         1.52333    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47556968     iterations=    12 aa     -1.39087         2.13044         1.18972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31185277     iterations=     9 aa     -1.63615       -0.430750E-01     2.18088    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42248678     iterations=    16 aa    -0.604337E-01    -2.12823        -2.42651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20491870     iterations=     8 aa      2.50834        -1.40163       -0.465717    
guidesymopt> BEST orientation guidesym value     -22.51450955     for aa     0.8842800211        0.3900745123       -0.6541040085     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4616913     RMS=    0.6882894330E-02
guidesymcheck> mean and sd:         0.2377668986        0.3010492204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2548673090        1.2548673090       -3.5091772889
guidesymcheck> mean and sd:         0.2289144600        0.2811579450 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68188 E=    -121.102022568844     steps=   90 RMS= 0.69617E-02 Markov E=    -121.461691294679     t=     4109.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68189 E=    -121.462262920223     steps=   52 RMS= 0.71120E-02 Markov E=    -121.461691294679     t=     4109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68190 E=    -120.778479268152     steps=   71 RMS= 0.51682E-02 Markov E=    -121.462262920223     t=     4109.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68191 E=    -121.456924382810     steps=   85 RMS= 0.77116E-02 Markov E=    -121.462262920223     t=     4109.3
guidesymopt> initial guidesym value for identity orientation=    -20.24487429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55113523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29435748     iterations=     8 aa      1.04153         1.35305       -0.403652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39585402     iterations=    15 aa     -2.08108        -2.28735        0.154802    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60503807     iterations=     8 aa     0.434231         1.30853        -1.79651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39585402     iterations=     8 aa      2.57744         1.90066       -0.142964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08782335     iterations=    10 aa    -0.173199       -0.431017         1.39970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13735856     iterations=    13 aa     -2.53334       -0.564749         1.75071    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.53491199     iterations=    13 aa     -1.27322        -1.79292        0.210862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18262372     iterations=     8 aa      1.56657        0.252297        0.500614    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60503807     iterations=    19 aa      1.14877        -1.60787       -0.125306    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.53491199     iterations=    14 aa      2.11429        -1.91312         1.46370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55113523     iterations=    14 aa     -1.08893        0.348707        -1.45587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19420367     iterations=     6 aa    -0.509952         2.47175       -0.692850    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39585402     iterations=     8 aa    -0.785261        -3.04379        0.172469    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.53491199     iterations=    10 aa      1.08468       -0.581987        -2.27633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51143196     iterations=    11 aa    -0.136211        -1.02207         1.47194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24318720     iterations=    10 aa     0.110262        -2.33667         1.60590    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35305185     iterations=     8 aa     -1.51522        -1.89001       -0.423998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39585402     iterations=    10 aa     0.769960E-01    0.131157         2.70128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51143196     iterations=    16 aa      1.30407         1.81115        0.340109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60503807     iterations=     7 aa     0.289515         1.30393        -1.62675    
guidesymopt> BEST orientation guidesym value     -22.53491199     for aa      1.084683482       -0.5819871396        -2.276330642     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4569244     RMS=    0.7711585195E-02
guidesymcheck> mean and sd:         0.2352565971        0.2986685795 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2372797478        1.2372797478       -3.5040131472
guidesymcheck> mean and sd:         0.2289646714        0.2839016513 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68192 E=    -121.456747556499     steps=   81 RMS= 0.79642E-02 Markov E=    -121.456924382810     t=     4109.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68193 E=    -121.629401195921     steps=   65 RMS= 0.76928E-02 Markov E=    -121.456747556499     t=     4109.4
guidesymopt> initial guidesym value for identity orientation=    -20.14686689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54328245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18575344     iterations=     8 aa     0.268353         2.15627        -2.23396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79057110     iterations=    15 aa     -1.66450        0.582042         1.27829    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.37578718     iterations=    12 aa      1.05759       -0.111882        -1.57255    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.37578718     iterations=     7 aa     -1.15729        -1.88515        0.299440    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54328245     iterations=    18 aa    -0.410789         1.10886       -0.591715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29521662     iterations=    12 aa    -0.712402        0.780385       -0.484216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97819940     iterations=    12 aa     -1.62434         2.61814        0.727631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18575344     iterations=    11 aa      1.07295        -1.35685        -1.15938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37313186     iterations=    14 aa     -1.71643        0.294971       -0.352509    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42625349     iterations=    14 aa     -1.80016         1.42756        0.375124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42625349     iterations=    15 aa    -0.827866       -0.826775        -2.43682    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.37578718     iterations=    14 aa     0.727127        0.605433       -0.107359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42625349     iterations=    13 aa     0.559330       -0.673505        0.281811    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92713823     iterations=    12 aa      2.73109       -0.509660        0.535094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37313186     iterations=    14 aa     -1.21692         1.52774        -1.37249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31131207     iterations=     7 aa     0.699143        -1.42390        -2.32719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29521662     iterations=     9 aa      2.17279        0.220618E-01    0.679506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54328245     iterations=    12 aa      1.16814        -1.59843       -0.762896E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54328245     iterations=    13 aa     0.644409         1.27858        -1.99494    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20329736     iterations=     6 aa    -0.951618       -0.917482        0.579621    
guidesymopt> BEST orientation guidesym value     -22.37578718     for aa     0.7271267389        0.6054327061       -0.1073585139     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6294012     RMS=    0.7692805400E-02
guidesymcheck> mean and sd:         0.2422272379        0.2942127206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4874946601        1.4874946601       -3.6288303126
guidesymcheck> mean and sd:         0.2456222404        0.2993887666 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.1962701847        1.9773399352       -3.5122242177
      13        1.3011822602        1.9778789476       -3.5193707600
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68194 E=     -120.0897283365 steps=   40 RMS= 0.66396E-02                               t=     4109.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68195 E=     -121.6309156371 steps=   58 RMS= 0.69272E-02                               t=     4109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68196 E=    -120.018592446446     steps=  120 RMS= 0.46111E-02 Markov E=    -121.629401195921     t=     4109.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68197 E=    -120.808869583581     steps=   55 RMS= 0.66316E-02 Markov E=    -121.629401195921     t=     4109.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68198 E=    -121.629603664486     steps=   76 RMS= 0.64966E-02 Markov E=    -121.629401195921     t=     4109.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68199 E=    -120.780505553367     steps=   72 RMS= 0.63615E-02 Markov E=    -121.629603664486     t=     4109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68200 E=    -121.225883450426     steps=   70 RMS= 0.75144E-02 Markov E=    -121.629603664486     t=     4109.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68201 E=    -120.196328352779     steps=  108 RMS= 0.71358E-02 Markov E=    -121.629603664486     t=     4109.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68202 E=    -119.047277153106     steps=  112 RMS= 0.77582E-02 Markov E=    -121.629603664486     t=     4109.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68203 E=    -121.630465769163     steps=   87 RMS= 0.62278E-02 Markov E=    -121.629603664486     t=     4109.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68204 E=    -120.006431352783     steps=   92 RMS= 0.68596E-02 Markov E=    -121.630465769163     t=     4109.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68205 E=    -120.860389842380     steps=   86 RMS= 0.74218E-02 Markov E=    -121.630465769163     t=     4110.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68206 E=    -121.463916305354     steps=  116 RMS= 0.50325E-02 Markov E=    -121.630465769163     t=     4110.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68207 E=    -121.067272511207     steps=   71 RMS= 0.50010E-02 Markov E=    -121.630465769163     t=     4110.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68208 E=    -121.279303474904     steps=  102 RMS= 0.76829E-02 Markov E=    -121.630465769163     t=     4110.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68209 E=    -121.540101876072     steps=   66 RMS= 0.59181E-02 Markov E=    -121.630465769163     t=     4110.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68210 E=    -119.892673666722     steps=   76 RMS= 0.70668E-02 Markov E=    -121.630465769163     t=     4110.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68211 E=    -121.629597878983     steps=   71 RMS= 0.78982E-02 Markov E=    -121.630465769163     t=     4110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68212 E=    -120.822522234817     steps=   70 RMS= 0.67589E-02 Markov E=    -121.629597878983     t=     4110.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68213 E=    -121.082195936840     steps=   65 RMS= 0.62446E-02 Markov E=    -121.629597878983     t=     4110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68214 E=    -119.987793405389     steps=   74 RMS= 0.69058E-02 Markov E=    -121.629597878983     t=     4110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68215 E=    -121.629683448959     steps=   50 RMS= 0.76591E-02 Markov E=    -121.629597878983     t=     4110.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68216 E=    -121.353946975863     steps=   79 RMS= 0.51127E-02 Markov E=    -121.629683448959     t=     4110.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68217 E=    -120.652166499267     steps=   81 RMS= 0.58759E-02 Markov E=    -121.629683448959     t=     4110.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68218 E=    -121.460097495614     steps=   68 RMS= 0.71402E-02 Markov E=    -121.629683448959     t=     4110.6
guidesymopt> initial guidesym value for identity orientation=    -20.21963903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.02082857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81446493     iterations=    14 aa     0.966613         1.24636        -2.39259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67130278     iterations=    14 aa      1.66537         1.31584        0.138174    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.02082857     iterations=    12 aa     0.220644        0.968740         1.10959    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11408739     iterations=    12 aa     0.404177       -0.491500       -0.583367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53576685     iterations=     8 aa      1.97232         1.17619       -0.398853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38817840     iterations=     9 aa     0.584139E-01   -0.212863       -0.961816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81446493     iterations=    13 aa      2.02787       -0.442645        0.772702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12778984     iterations=     6 aa    -0.847798         2.21602        0.361306    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.02082857     iterations=     7 aa      1.22617        -2.30870         1.28155    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07586965     iterations=     6 aa    -0.337447        -1.44341       -0.105959E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59366597     iterations=    12 aa      3.08442        0.588460        -1.35145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13106243     iterations=     8 aa    -0.637963        0.379991       -0.788125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67130278     iterations=    15 aa      2.07242        0.533571       -0.355062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59366597     iterations=    14 aa    -0.595620         2.22235       -0.275584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53576685     iterations=    10 aa      2.47481       -0.908414        -1.18039    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.02082857     iterations=     9 aa     -2.30818       -0.128368       -0.745472    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.02082857     iterations=    17 aa     -1.42264         2.67131        -1.48417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59366597     iterations=    18 aa      2.96037        0.812400        -1.35397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28100592     iterations=    10 aa    -0.476560         1.25473        0.445409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67130278     iterations=    13 aa      1.74831         1.19897        0.579741E-01
guidesymopt> BEST orientation guidesym value     -22.02082857     for aa      1.226166580        -2.308695890         1.281550172     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4600975     RMS=    0.7140241934E-02
guidesymcheck> mean and sd:         0.3050582405        0.3778677079 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6379580069        1.6379580069       -3.4012148370
guidesymcheck> mean and sd:         0.3045833791        0.3989072201 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.0831523309        3.7211103379       -3.4012148370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68219 E=    -121.561810820947     steps=   85 RMS= 0.62663E-02 Markov E=    -121.460097495614     t=     4110.6
guidesymopt> initial guidesym value for identity orientation=    -20.19249904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.99340368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.99340368     iterations=    16 aa     0.781474E-02     1.04681         1.50283    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.99340368     iterations=    16 aa      1.08047        -2.33888         1.24677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16374083     iterations=    21 aa      1.55407        -1.16935         1.91056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06848059     iterations=    10 aa    -0.249768        -2.76691       -0.340993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24447596     iterations=    10 aa      2.46445        -1.51153       -0.584009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46247629     iterations=     7 aa     0.116240         2.08714       -0.805593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26566153     iterations=     7 aa    -0.274417        -1.75955       -0.282263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24447596     iterations=    10 aa      1.43322        -2.75240       -0.694482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24447596     iterations=    10 aa     0.201413       -0.571359         2.62637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48470191     iterations=    11 aa    -0.582069       -0.633450       -0.178337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77618425     iterations=    11 aa    -0.170315        -2.14573        -1.01411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06848059     iterations=    10 aa      1.78303        -2.06327        0.109281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89623775     iterations=     9 aa    -0.393619        -1.56902       -0.936790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11814029     iterations=    11 aa     0.313280         1.63467        0.472269E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12531176     iterations=     6 aa     -2.45324        0.984549         1.02760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24447596     iterations=     8 aa      1.05239         2.54917        0.355731    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89623775     iterations=    10 aa     0.885563        -1.27685        0.405823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64047971     iterations=    13 aa     0.620020       -0.532953        0.605408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65756548     iterations=    20 aa    -0.558933       -0.903537        0.887025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61799478     iterations=     8 aa      2.12577       -0.301949E-01    0.713168    
guidesymopt> BEST orientation guidesym value     -21.99340368     for aa      1.080473030        -2.338877881         1.246766099     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5618108     RMS=    0.6266346120E-02
guidesymcheck> mean and sd:         0.3107556651        0.3795070087 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5799168406        1.5799168406       -3.3833291520
guidesymcheck> mean and sd:         0.3030119914        0.3779206487 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8107128637        3.3906297044       -3.3833291520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68220 E=    -120.415652792173     steps=  102 RMS= 0.68219E-02 Markov E=    -121.561810820947     t=     4110.7
guidesymopt> initial guidesym value for identity orientation=    -20.07845876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55658208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43276577     iterations=    19 aa     -1.14245        0.347984        -1.68649    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52094193     iterations=    20 aa     0.483366E-01     2.40188        0.901365    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59047584     iterations=    17 aa    -0.671856       -0.552973       -0.490095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52094193     iterations=    11 aa      1.22584         1.88839        0.342087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45756932     iterations=     9 aa     0.303453         2.17345       -0.765848    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38322841     iterations=    13 aa      1.60029       -0.166624        0.415251E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94955127     iterations=    12 aa     0.437120        0.298773        -2.79318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22981301     iterations=    13 aa     0.573779        -2.72219        0.598874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21295405     iterations=     9 aa      1.15672        -1.10724        -2.08239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17350116     iterations=     9 aa     0.985221         1.78457       -0.905091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38322841     iterations=     9 aa      1.21796         1.36714         1.45762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06182784     iterations=     6 aa      1.72017         2.07234        0.762554    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45756932     iterations=    15 aa     0.904441       -0.595805        0.862075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06521789     iterations=     8 aa    -0.990611        -1.87246         1.06315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21122881     iterations=    10 aa     0.192050E-01    -1.61309        0.245206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21122881     iterations=    19 aa     -1.32746        -1.10672        -1.10992    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54519251     iterations=    16 aa    -0.955545        0.516039        0.155465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21345093     iterations=     8 aa     -1.22554        -1.84629         1.59724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30946084     iterations=     8 aa     0.254587        0.184720         2.84021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37284149     iterations=    10 aa     0.274640         2.33338       -0.956988    
guidesymopt> BEST orientation guidesym value     -20.59047584     for aa    -0.6718564494       -0.5529734366       -0.4900945571     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4156528     RMS=    0.6821870432E-02
guidesymcheck> mean and sd:         0.5420882892        0.4995882801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.7765583957        2.7765583957       -3.4717086590
guidesymcheck> mean and sd:         0.5467597487        0.5140933878 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        2.1653283869        2.4179049965       -3.6383743570
      45        2.7765583957        5.5531167914       -3.4717086590
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68221 E=     -119.5253646268 steps=  102 RMS= 0.77942E-02                               t=     4110.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68222 E=     -120.4187938693 steps=   58 RMS= 0.58233E-02                               t=     4110.9
guidesymcheck> new minimum improves the energy from     -120.4156528     to     -120.4187939    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68223 E=    -120.322346196512     steps=  109 RMS= 0.78305E-02 Markov E=    -120.418793869280     t=     4110.9
guidesymopt> initial guidesym value for identity orientation=    -20.10974495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32158666    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23990823     iterations=    15 aa     -1.08272         1.61623        -2.70580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06557405     iterations=     7 aa     -1.24146        -1.18224       -0.992007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32158666     iterations=    14 aa     0.789779       -0.716307        0.741148    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46133583     iterations=     7 aa    -0.333775E-01   -0.886483         1.03402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06557405     iterations=     7 aa      1.13303         1.14115       -0.985767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23990823     iterations=    11 aa     -1.34420         2.04203         1.73186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31816983     iterations=    13 aa    -0.273766         2.02002       -0.796144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39123022     iterations=     8 aa     -2.18075         1.64269         1.57553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05252997     iterations=     9 aa      1.36766        -2.07356        0.313442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23802120     iterations=    10 aa    -0.242015        -1.05127        -1.89130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07883696     iterations=     9 aa     0.240257         1.05459        0.150309E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32158666     iterations=     9 aa     0.495865E-01    -1.06114       -0.686620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15367651     iterations=    15 aa      1.41315       -0.915131       -0.606388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15668476     iterations=    11 aa     0.984533E-01     1.08961        -1.15475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84810820     iterations=     7 aa      2.53809        0.263873        0.215566    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.46133583     iterations=    20 aa      1.04663         2.04757        0.120336    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14528588     iterations=    22 aa     -2.00165       -0.968141       -0.361455    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67622477     iterations=    10 aa     -1.48353        -2.24593        0.987282    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14528588     iterations=     6 aa     -1.14839        -1.89259        0.278771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23990823     iterations=     7 aa     0.879259         1.72597        0.528371    
guidesymopt> BEST orientation guidesym value     -21.14528588     for aa     -2.001647390       -0.9681410716       -0.3614549896     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3223462     RMS=    0.7830525183E-02
guidesymcheck> mean and sd:         0.3518041094        0.3196417417 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3382186479        0.2967771658 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68224 E=    -119.663065688201     steps=   96 RMS= 0.67777E-02 Markov E=    -120.322346196512     t=     4111.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68225 E=    -120.019733593942     steps=  118 RMS= 0.66785E-02 Markov E=    -120.322346196512     t=     4111.1
guidesymopt> initial guidesym value for identity orientation=    -20.29189463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60313628    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60980153     iterations=     7 aa    -0.965903        0.966494E-02    0.979731    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84079677     iterations=    11 aa    -0.613575       -0.681402        0.431312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59053306     iterations=     7 aa      1.48847       -0.555913       -0.218880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16025600     iterations=    13 aa     -1.11766        -2.51493       -0.529317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74647735     iterations=    22 aa     0.245549         2.40854       -0.622643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41291267     iterations=     8 aa     0.364957         1.86618       -0.502161    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.62184657     iterations=    11 aa    -0.989795        -1.99718        0.342159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60313628     iterations=    10 aa      1.21862        0.981058         2.38482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59053306     iterations=    11 aa      1.26398        -1.03354       -0.726592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36511383     iterations=     9 aa     -1.68602        -1.16709        -1.47461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51994639     iterations=    11 aa    -0.676823        0.931010       -0.184032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41406920     iterations=    13 aa     0.122169        0.961757E-01    0.627095    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.62184657     iterations=    12 aa     -1.97713         2.02046        -1.42493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59053306     iterations=    15 aa     -1.32765        0.865786       -0.566994    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.62184657     iterations=     8 aa    -0.350922         1.07434         1.98223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57387674     iterations=     7 aa     -1.69833         1.99985         1.25519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60980153     iterations=    10 aa    -0.290537        -2.50794        -1.14587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74647735     iterations=    17 aa    -0.405491       -0.858215        -1.84166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60980153     iterations=     9 aa    -0.257101        -2.50433        -1.13577    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33113880     iterations=    11 aa    -0.894178       -0.859253        0.703395    
guidesymopt> BEST orientation guidesym value     -22.62184657     for aa    -0.3509220097         1.074339368         1.982230737     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0197336     RMS=    0.6678451456E-02
guidesymcheck> mean and sd:         0.2540561408        0.3578994334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7251338377        1.7251338377       -3.3455370488
guidesymcheck> mean and sd:         0.2584923128        0.3753416946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9014069049        2.9459655271       -3.3186046824
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68226 E=    -119.840988990643     steps=  115 RMS= 0.77085E-02 Markov E=    -120.019733593942     t=     4111.2
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26854652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.90942677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81816401     iterations=    11 aa    -0.701511       -0.586590        0.138916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10917364     iterations=    14 aa    -0.770966         2.16675       -0.869037    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60368234     iterations=    10 aa      1.10683       -0.577542E-01     1.52164    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.90942677     iterations=    16 aa    -0.690113         1.04517         2.41434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02794585     iterations=    10 aa     -1.85780        0.283230        0.113975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54544032     iterations=    14 aa     0.116745       -0.188991       -0.721799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11046651     iterations=    10 aa     0.299964        -1.04255        -1.37622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32726824     iterations=    13 aa     -1.48993        0.516940         1.83334    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10917364     iterations=    13 aa     0.868253       -0.463409       -0.806404E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70620007     iterations=     8 aa    -0.113614        -2.23885       -0.974492    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55308126     iterations=    24 aa     -2.35076        0.723554        0.767246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81816401     iterations=    13 aa    -0.763043       -0.502894       -0.724253E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38884475     iterations=    14 aa      1.51704       -0.814479       -0.321072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55308126     iterations=    16 aa     0.976251         2.28978       -0.833826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52787093     iterations=    10 aa     0.967866        -1.12440         1.70101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54544032     iterations=     9 aa     0.166305       -0.140019       -0.890585E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.90942677     iterations=    12 aa     -1.04711        0.960881         2.81802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30436412     iterations=    10 aa     -2.00610        0.208637         1.97026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38884475     iterations=     7 aa      1.52495       -0.797336       -0.304876    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.90942677     iterations=    11 aa     -2.35541       -0.373886E-01   -0.855775    
guidesymopt> BEST orientation guidesym value     -21.90942677     for aa     -2.272411813       -0.3828934838       -0.7063231147     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8409890     RMS=    0.7708526331E-02
guidesymcheck> mean and sd:         0.3545273133        0.4249954776 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3385725111        0.4126353756 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.8245844350        2.2040134869       -3.6375910320
      39        1.9298359196        2.2714101417       -3.3619776500
guidesymcheck> suggest replacing atom       39 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68227 E=     -119.8418661788 steps=   41 RMS= 0.78826E-02                               t=     4111.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68228 E=     -119.5595070302 steps=   64 RMS= 0.69189E-02                               t=     4111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68229 E=    -119.823357037186     steps=  100 RMS= 0.72474E-02 Markov E=    -119.840988990643     t=     4111.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68230 E=    -120.053889294296     steps=  114 RMS= 0.64016E-02 Markov E=    -119.840988990643     t=     4111.4
guidesymopt> initial guidesym value for identity orientation=    -20.12483032    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41113262    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48547701     iterations=    12 aa     0.233517        -2.44154       -0.883977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31638638     iterations=    14 aa      1.07205        -1.49933        0.757757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31867682     iterations=     8 aa      1.17370        -1.26661        -1.12357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19278748     iterations=    28 aa     0.863680        -1.40929        0.675633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37286543     iterations=    25 aa     -1.09888       -0.139819E-01     1.14112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02661632     iterations=    15 aa     -1.29173         1.43709        0.759414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39321094     iterations=    12 aa     -1.56311         1.30111        0.847664E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31638638     iterations=    10 aa     0.935198        -1.56633        0.642282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39321094     iterations=    11 aa      1.08136       -0.365714        0.777552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31867682     iterations=    10 aa      1.31755        -1.04119       -0.894269    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31638638     iterations=    12 aa    -0.747583         1.19308        0.786080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01501005     iterations=    14 aa     -1.45279         1.73850        -1.42793    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.46501002     iterations=    11 aa     -2.15412       -0.650820       -0.581621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24309685     iterations=     7 aa     -2.44045        -1.20697       -0.118302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31867682     iterations=     8 aa     -1.08119         1.27929        -1.22108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39321094     iterations=     9 aa    -0.505720        -1.28725        -2.06814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39321094     iterations=     7 aa     -2.20982       -0.551269         1.19130    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.46501002     iterations=    19 aa     0.953219        0.288019       -0.964362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01607997     iterations=     9 aa     -1.41331         1.77147         1.28649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43141586     iterations=    14 aa     -2.27708        0.788930        0.649750    
guidesymopt> BEST orientation guidesym value     -22.46501002     for aa     -2.154115334       -0.6508199587       -0.5816214897     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0538893     RMS=    0.6401579207E-02
guidesymcheck> mean and sd:         0.2744906174        0.4465282282 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.6378187715        1.6378187715       -3.0409238100
      37        2.3665929510        2.3665929510       -2.7644419742
guidesymcheck> suggest replacing atom       37 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68231 E=     -120.0709885526 steps=   49 RMS= 0.74346E-02                               t=     4111.5
guidesymcheck> suggest replacing atom       39 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68232 E=     -120.2931776199 steps=   59 RMS= 0.63562E-02                               t=     4111.5
guidesymcheck> mean and sd:         0.2578431338        0.3787811948 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4352595482        3.8018524991       -3.2373806219
guidesymcheck> new minimum improves the energy from     -120.0538893     to     -120.2931776    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68233 E=    -119.508080054940     steps=   89 RMS= 0.56462E-02 Markov E=    -120.293177619903     t=     4111.6
guidesymopt> initial guidesym value for identity orientation=    -19.96621563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23272479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17856960     iterations=     9 aa     0.786065E-01    -1.27101        -1.48781    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34529879     iterations=    11 aa     -1.10748        0.151038        -1.63022    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34529879     iterations=    15 aa     -1.79407         2.06089         1.46234    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.37277437     iterations=     8 aa     0.469635        0.825807        0.442209    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46089068     iterations=     8 aa      3.13301        0.703458        -1.24032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32421074     iterations=    10 aa    -0.914358       -0.226247E-01     1.11466    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89382051     iterations=    13 aa     0.665906        0.353303        -2.99634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92378929     iterations=    14 aa     -1.47230       -0.737986        -1.18424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89382051     iterations=    16 aa      2.83387       -0.127769        0.623988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09648702     iterations=    12 aa     0.440085        -1.73563        0.203570    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.37277437     iterations=     9 aa     0.711708        0.618606       -0.183163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89873991     iterations=    11 aa     0.460104         1.30642         1.66457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17856960     iterations=     7 aa    -0.640755         1.98368       -0.750243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36472383     iterations=    11 aa      1.39766         1.66997        0.384576    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21158718     iterations=    14 aa    -0.732820        0.944080       -0.974091E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.37277437     iterations=    11 aa    -0.144166         1.05937         1.63444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21158718     iterations=    13 aa    -0.197730         1.23614       -0.972867    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23272479     iterations=    12 aa     0.162062        -3.18572       -0.247918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71779115     iterations=    11 aa     -1.60200         2.11699        0.669317    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96610896     iterations=     8 aa     0.257186         1.39232        0.832230E-02
guidesymopt> BEST orientation guidesym value     -22.37277437     for aa     0.4696347627        0.8258074004        0.4422085532     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2931776     RMS=    0.5646174525E-02
guidesymcheck> mean and sd:         0.2525159736        0.3613799677 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5456208984        1.5456208984       -2.9585823606
guidesymcheck> mean and sd:         0.2412792661        0.3349244462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.4553920977        2.5270518792       -2.9146787712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68234 E=    -119.245713418756     steps=  121 RMS= 0.73855E-02 Markov E=    -120.293177619903     t=     4111.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68235 E=    -120.615838416196     steps=   96 RMS= 0.54193E-02 Markov E=    -120.293177619903     t=     4111.7
guidesymopt> initial guidesym value for identity orientation=    -20.02884206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66398848    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29379757     iterations=     8 aa    -0.435801        0.768506       -0.825530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90782208     iterations=     8 aa      1.49699       -0.904048        -1.16186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42108522     iterations=     9 aa    -0.908395        0.725515        0.373883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32121471     iterations=     9 aa    -0.290074        0.838251E-01    -1.37524    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32121471     iterations=    12 aa    -0.290597        0.560021E-01    -1.19477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42108522     iterations=    14 aa     0.143198         1.26530        -1.40020    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08660316     iterations=    12 aa     0.138080       -0.943484        -1.82728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37535351     iterations=    14 aa      1.16742         1.42936         1.49302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98440214     iterations=    13 aa    -0.799245        -2.53955         1.32627    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66398848     iterations=    11 aa     -2.34476        -1.55483         1.29288    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.66398848     iterations=    10 aa     0.986698       -0.192749E-01     1.69501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97275050     iterations=    15 aa     -1.92288         1.48549        -2.56934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42108522     iterations=     9 aa      2.17848        0.176999E-01     1.10558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42108522     iterations=    15 aa     -1.32555       -0.906503E-01     1.66292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37535351     iterations=    17 aa     -1.29369        0.917881       -0.795440    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.65954325     iterations=    15 aa      2.06944        -1.88117         1.46785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09291264     iterations=     7 aa     0.761993        -1.86533        -1.08167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37535351     iterations=    13 aa      1.21379         1.36173         1.43349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66398848     iterations=    11 aa     0.540963E-01     2.37579       -0.672708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40466781     iterations=    20 aa    -0.305281         2.43005         1.13112    
guidesymopt> BEST orientation guidesym value     -22.65954325     for aa      2.069436318        -1.881172780         1.467852395     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6158384     RMS=    0.5419306210E-02
guidesymcheck> mean and sd:         0.2267219192        0.3913563637 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.4346022787        1.4346022787       -2.6739659938
      13        2.0834962208        2.0834962208       -3.1788098536
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68236 E=     -120.1811040416 steps=  121 RMS= 0.50706E-02                               t=     4111.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68237 E=     -120.4588110614 steps=   45 RMS= 0.71629E-02                               t=     4111.9
guidesymcheck> mean and sd:         0.2403988899        0.4233875273 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.9031758746        3.9866720954       -3.0715634221
      39        1.9664761636        3.4010784423       -2.8192790143
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68238 E=     -120.6506545224 steps=   41 RMS= 0.66661E-02                               t=     4111.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68239 E=     -120.1829174706 steps=   58 RMS= 0.77417E-02                               t=     4111.9
guidesymcheck> new minimum improves the energy from     -120.6158384     to     -120.6506545    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68240 E=    -119.169479280037     steps=   99 RMS= 0.66472E-02 Markov E=    -120.650654522446     t=     4112.0
guidesymopt> initial guidesym value for identity orientation=    -19.92572974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69177793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30915757     iterations=     7 aa    -0.547295        -2.14612        -1.12327    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.61927374     iterations=     8 aa      1.07786       -0.403175E-01    -1.55785    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30915757     iterations=    12 aa      2.25165        0.353126         1.25784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01356873     iterations=    13 aa      2.33434        0.594602        -1.83226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80326091     iterations=     6 aa     -1.81452         1.16446        -1.93193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01356873     iterations=     7 aa    -0.179392         1.82867       -0.796699E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25664484     iterations=    12 aa      1.06809       -0.419438        0.534373    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69177793     iterations=     9 aa     0.734676         2.36806       -0.881758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29324551     iterations=    12 aa    -0.895330       -0.809082E-01     1.35115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25664484     iterations=    13 aa    -0.732902        -1.35496        -2.38639    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.61927374     iterations=     9 aa     0.404287        0.889818        0.606808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69177793     iterations=    13 aa      2.11258         1.82200        -1.25040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69177793     iterations=    13 aa    -0.757451         2.18374       -0.282695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08821214     iterations=    16 aa    -0.156369E-01    -1.78722       -0.110436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69177793     iterations=    13 aa     0.541755       -0.651944        0.158953    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97811172     iterations=    10 aa     -2.67170        0.929867        0.107217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12343744     iterations=    13 aa      1.73189         1.13169         1.26862    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97811172     iterations=     9 aa     -2.78755        0.542270        0.169868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30915757     iterations=    10 aa      2.11277       -0.333533        0.916425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32896789     iterations=     9 aa     -1.07068         1.28597        -1.22190    
guidesymopt> BEST orientation guidesym value     -22.61927374     for aa      1.077859260       -0.4031748271E-01    -1.557847171     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6506545     RMS=    0.6647160025E-02
guidesymcheck> mean and sd:         0.2121709436        0.3514752426 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.4594548943        1.4594548943       -2.5837567657
      50        1.5164014157        1.5164014157       -2.7031587565
guidesymcheck> suggest replacing atom       50 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68241 E=     -120.7022936815 steps=   63 RMS= 0.69078E-02                               t=     4112.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68242 E=     -120.6156659667 steps=   54 RMS= 0.75397E-02                               t=     4112.1
guidesymcheck> mean and sd:         0.2122321497        0.3670779530 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.4713982815        1.4834161209       -3.0698507508
      13        1.8997325992        1.9470141250       -3.1709890434
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68243 E=     -120.9601188450 steps=   81 RMS= 0.62101E-02                               t=     4112.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68244 E=     -121.1000185129 steps=   57 RMS= 0.70309E-02                               t=     4112.1
guidesymcheck> new minimum improves the energy from     -120.6506545     to     -121.1000185    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68245 E=    -121.431981460905     steps=   91 RMS= 0.67410E-02 Markov E=    -121.100018512943     t=     4112.2
guidesymopt> initial guidesym value for identity orientation=    -20.09126894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.02710145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13444408     iterations=    11 aa    -0.330558        -1.35302       -0.668147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91713386     iterations=     9 aa      2.08985        0.195855E-01   -0.203348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15059185     iterations=    12 aa      1.37086        -2.88826        0.306846    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15059185     iterations=     9 aa     0.153254       -0.183711        -1.92551    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03666052     iterations=    21 aa     0.929552        0.986678         1.65836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21239925     iterations=     9 aa    -0.292013        -1.74866       -0.402487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13649852     iterations=    13 aa     -1.26481         1.27800        0.931281    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.02710145     iterations=    26 aa    -0.618210        -2.14399        0.540500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21239925     iterations=     9 aa     0.650597        -1.64756        0.384788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21239925     iterations=    11 aa    -0.478880        -1.72350       -0.554385    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.02710145     iterations=    16 aa     0.133642         1.01693         1.15964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46135688     iterations=    18 aa      2.27871       -0.403685        0.491500    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.02710145     iterations=    20 aa     0.121669         1.02097         1.18154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17387032     iterations=     8 aa     -2.38356       -0.586177        0.686899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12003864     iterations=    14 aa     -1.05699         2.00481       -0.231490    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03268347     iterations=    15 aa    -0.341159         2.22418       -0.856933E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.02710145     iterations=    12 aa     0.218452        0.985087         1.00020    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03666052     iterations=     8 aa    -0.944107        -2.20212         1.54513    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38575098     iterations=     9 aa      2.35521       -0.868115       -0.890386    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10513339     iterations=    10 aa      1.93911       -0.824114E-01   -0.659770    
guidesymopt> BEST orientation guidesym value     -22.02710145     for aa     0.1216694987         1.020969763         1.181542152     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4319815     RMS=    0.6741037025E-02
guidesymcheck> mean and sd:         0.2919408119        0.4129393210 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5845670492        1.5845670492       -2.7961429595
      44        1.9268189571        1.9268189571       -3.5374150448
guidesymcheck> suggest replacing atom       44 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68246 E=     -120.4849202642 steps=   55 RMS= 0.64465E-02                               t=     4112.2
guidesymcheck> suggest replacing atom       50 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68247 E=     -120.8351867084 steps=   85 RMS= 0.65072E-02                               t=     4112.3
guidesymcheck> mean and sd:         0.3051366929        0.4472810077 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7413254180        2.3710815977       -3.2233830381
      50        2.1304062094        3.7149732586       -3.2731274119
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68248 E=     -121.2070543391 steps=   66 RMS= 0.79595E-02                               t=     4112.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68249 E=     -121.0036647806 steps=   75 RMS= 0.70314E-02                               t=     4112.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68250 E=    -121.002631446484     steps=   75 RMS= 0.78733E-02 Markov E=    -121.431981460905     t=     4112.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68251 E=    -121.248346353651     steps=   89 RMS= 0.70754E-02 Markov E=    -121.431981460905     t=     4112.4
guidesymopt> initial guidesym value for identity orientation=    -19.88508224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.30690743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27118021     iterations=    17 aa      1.55383        0.489346        0.642327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56733907     iterations=    12 aa     0.834218E-01    -2.37452       -0.724096    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33875111     iterations=    27 aa      2.20658        0.824130       -0.186173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98657022     iterations=    12 aa     -2.87331       -0.579195        0.123925    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15046893     iterations=     7 aa      1.66670       -0.380454        0.659510E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33875111     iterations=    13 aa      1.51691        -2.46476        -1.21306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20620380     iterations=    13 aa      2.85385       -0.333445       -0.245692    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.30690743     iterations=    12 aa     0.847928        0.458735       -0.519835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55495662     iterations=    16 aa      1.63787        -1.61361        0.175138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23527554     iterations=    10 aa     0.692809       -0.603231        0.548748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56733907     iterations=    16 aa     0.605605        -2.23408       -0.498979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55495662     iterations=    22 aa      2.45397         1.25195         1.23026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09975207     iterations=    13 aa      1.62882        -1.12918       -0.977561E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27118021     iterations=    11 aa     -1.53686        0.203150       -0.351975E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.30690743     iterations=    12 aa     -1.64546        -1.44543       -0.642104E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23527554     iterations=     9 aa     0.983882       -0.205938         1.48857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56733907     iterations=    16 aa    -0.448069        -2.41669       -0.921272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80570373     iterations=    15 aa     0.152764         1.56990        0.506924    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23527554     iterations=     9 aa    -0.840971         2.07861       -0.189930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33875111     iterations=    17 aa    -0.846123        0.365951        -1.79585    
guidesymopt> BEST orientation guidesym value     -22.30690743     for aa     -1.645460397        -1.445434663       -0.6421038342E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2483464     RMS=    0.7075389325E-02
guidesymcheck> mean and sd:         0.2762763763        0.4167353645 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5977627559        1.5977627559       -2.4291114338
      50        1.8577344732        1.8577344732       -2.6107469671
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68252 E=     -121.5388340430 steps=   81 RMS= 0.49320E-02                               t=     4112.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68253 E=     -121.1152182227 steps=   82 RMS= 0.63079E-02                               t=     4112.6
guidesymcheck> mean and sd:         0.2774264164        0.4306393370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1188366326        3.9765711058       -3.4242664706
guidesymcheck> new minimum improves the energy from     -121.2483464     to     -121.5388340    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68254 E=    -121.517421272451     steps=   54 RMS= 0.69648E-02 Markov E=    -121.538834043032     t=     4112.6
guidesymopt> initial guidesym value for identity orientation=    -19.99715177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.39271144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36511475     iterations=    12 aa    -0.801503        -1.12542        -1.30723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38439233     iterations=    20 aa     -2.24102        0.546248        0.553712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59583024     iterations=     9 aa     -1.97000         2.04024         1.39126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46608748     iterations=     8 aa     -1.13419        -1.34271         1.79736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59583024     iterations=    20 aa    -0.387031       -0.851277        0.735029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39657385     iterations=    12 aa     -2.25263        -1.98218         1.38434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47415972     iterations=    12 aa      2.10868        0.109115         1.04636    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01228011     iterations=     7 aa    -0.192735       -0.352150        -2.16111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32207820     iterations=    15 aa     0.199761       -0.737854       -0.928431    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.39271144     iterations=    18 aa      1.05643       -0.917895        -2.71666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47415972     iterations=    17 aa      2.06278         1.15239         1.53286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48059778     iterations=    10 aa    -0.949615         1.57122        -1.45109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36511475     iterations=     8 aa    -0.720679         1.74707        0.334036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39657385     iterations=     9 aa     -1.46818         1.73063        0.185082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59583024     iterations=    15 aa      2.23306        0.511045       -0.561580    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.39271144     iterations=    10 aa     -1.84120         2.23147        -1.47836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50174087     iterations=     8 aa      1.60866         2.42487        0.241766    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39657385     iterations=    12 aa    -0.121157         2.31004       -0.498961    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36511475     iterations=    10 aa     0.502609         1.84866       -0.564085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39657385     iterations=    10 aa    -0.560523       -0.904955        -2.00129    
guidesymopt> BEST orientation guidesym value     -23.39271144     for aa      1.056432224       -0.9178952144        -2.716655853     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5174213     RMS=    0.6964756182E-02
guidesymcheck> mean and sd:         0.1694349845        0.4092286286 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.6436912744        2.6436912744       -3.5069778458
guidesymcheck> mean and sd:         0.1802129379        0.4091723979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.2836076512        4.9272989256       -3.5069778458
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68255 E=    -121.522779061906     steps=   50 RMS= 0.48056E-02 Markov E=    -121.517421272451     t=     4112.7
guidesymopt> initial guidesym value for identity orientation=    -19.99634972    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56109735    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56109735     iterations=    21 aa      1.47327        -2.64533        -1.44440    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56109735     iterations=    19 aa     0.755377         2.15109        0.518830    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12766762     iterations=    10 aa      2.49341        0.183526         2.04127    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.41583770     iterations=    18 aa     0.719827        0.620658       -0.181609    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.41583770     iterations=    11 aa    -0.703105         1.06619         2.42270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41109200     iterations=     8 aa    -0.280325       -0.252495E-01   -0.543796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09275147     iterations=    16 aa     0.251327        -1.38632         1.23561    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56109735     iterations=    16 aa      2.09731        -1.73666        -1.32760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26389900     iterations=    13 aa      2.44490        0.754038        0.979522    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56109735     iterations=    18 aa     0.939830         2.05752        0.423317    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46567961     iterations=    10 aa      2.00978         1.36459         1.61218    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.41583770     iterations=    13 aa     0.685636        0.656615       -0.851308E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46567961     iterations=     9 aa      1.97151         1.48417         1.65215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46567961     iterations=    23 aa      1.68101        -1.01333        0.302362    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40722339     iterations=    20 aa      1.72069        0.165476        0.566491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04698424     iterations=    13 aa    -0.825031         2.70599       -0.115628    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.41583770     iterations=    14 aa      2.67148        -1.43508         1.50207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04698424     iterations=    14 aa     -2.59313        -1.72091        0.503154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80202735     iterations=     8 aa      1.15877         1.08674       -0.818125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40208726     iterations=    10 aa     -2.55348       -0.342121         1.10523    
guidesymopt> BEST orientation guidesym value     -23.41583770     for aa    -0.7031053447         1.066194057         2.422703617     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5227791     RMS=    0.4805591823E-02
guidesymcheck> mean and sd:         0.1687896564        0.4083219477 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        2.6290063767        2.6290063767       -3.5341646152
guidesymcheck> mean and sd:         0.1767096452        0.4053191993 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.3164513650        4.9454577417       -3.5341646152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68256 E=    -121.131408800510     steps=   84 RMS= 0.63715E-02 Markov E=    -121.522779061906     t=     4112.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68257 E=    -121.810182783182     steps=   77 RMS= 0.73245E-02 Markov E=    -121.522779061906     t=     4112.8
guidesymopt> initial guidesym value for identity orientation=    -20.12559916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.48202427    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.48202427     iterations=     8 aa     0.970703        0.235091       -0.998225    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.48202427     iterations=    22 aa     -1.67674        -1.40806       -0.921170E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48112223     iterations=    12 aa    -0.531720E-01   -0.935249         1.77764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50792858     iterations=    15 aa     0.391802        -2.01753       -0.855179    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38464592     iterations=    20 aa     -1.20724        -1.94250        -1.44693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51590447     iterations=    13 aa      1.70291         1.35700       -0.278543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02775229     iterations=     8 aa    -0.514710        0.559967         1.00259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19353155     iterations=     7 aa     -1.90116       -0.752074        0.410551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28475325     iterations=     9 aa     0.432646         1.89319         1.78432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50792858     iterations=    13 aa      2.04921       -0.125618        0.846826    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17426824     iterations=     9 aa     0.696556         2.96800       -0.839236E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49263635     iterations=     9 aa      1.27814         2.04112        -1.44813    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.48202427     iterations=    21 aa     -1.21262         2.90225        -1.50615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38464592     iterations=    12 aa    -0.540477E-01    -2.03946       -0.844250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30505879     iterations=     8 aa     -2.22089       -0.393490        -1.84116    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.48202427     iterations=    15 aa    -0.742715         1.08234         2.50094    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49263635     iterations=     9 aa     0.766595       -0.827390        0.887860E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28475325     iterations=    15 aa     -1.42806        0.830540        -1.03809    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34187990     iterations=    10 aa     0.154668        -2.05335        -1.60414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53260328     iterations=     9 aa      1.78211         1.86965        -1.20707    
guidesymopt> BEST orientation guidesym value     -24.48202427     for aa     -1.676739519        -1.408059552       -0.9211697351E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8101828     RMS=    0.7324517382E-02
guidesymcheck> mean and sd:         0.0643440247        0.2425026863 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      63        1.0827745475        1.0827745475       -3.4497677213
      22        1.1234877922        1.1234877922       -2.4126598212
      60        1.2291504843        1.2291504843       -3.7065560606
guidesymcheck> suggest replacing atom       60 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68258 E=     -121.8105401937 steps=   22 RMS= 0.52958E-02                               t=     4112.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68259 E=     -121.2290564346 steps=  101 RMS= 0.66774E-02                               t=     4112.9
guidesymcheck> mean and sd:         0.0579811340        0.2188698781 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.1457346494        2.3748851338       -3.1772129028
      26        1.1792117309        1.1831879057       -3.1210274979
guidesymcheck> suggest replacing atom       26 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68260 E=     -120.6882904082 steps=   60 RMS= 0.79844E-02                               t=     4113.0
guidesymcheck> suggest replacing atom       60 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68261 E=     -121.8097364837 steps=   20 RMS= 0.69338E-02                               t=     4113.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68262 E=    -121.795472840957     steps=   63 RMS= 0.71181E-02 Markov E=    -121.810182783182     t=     4113.0
guidesymopt> initial guidesym value for identity orientation=    -20.07914832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.80295304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28403258     iterations=    16 aa     -1.27975        0.918109        -1.41865    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.80295304     iterations=    22 aa     -1.87986         2.12684        -1.46953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36187067     iterations=     7 aa    -0.913911        -2.13029       -0.969737    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.80295304     iterations=     9 aa     -1.13859        0.989309         2.90082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34253580     iterations=    13 aa     -1.28112        0.645850       -0.231919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52222028     iterations=     9 aa      1.30536        0.226041         1.88951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30890402     iterations=    23 aa    -0.330906       -0.353714        -3.16871    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.80295304     iterations=    11 aa     -1.43433        -1.64947        0.812014E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36187067     iterations=    16 aa    -0.714665        -2.16875       -0.881763    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.80295304     iterations=    16 aa     -2.36254        0.466789        -1.03616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12691194     iterations=     7 aa    -0.495008        0.133604         1.48930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00133317     iterations=    12 aa     -1.80505        0.644292       -0.120023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22606407     iterations=    10 aa     0.120001        -1.87756         1.88781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54428430     iterations=     7 aa      1.30023        -2.67034        -1.23214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32777783     iterations=    11 aa     0.984398        -1.53817        0.816696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28403258     iterations=     7 aa     -1.23684       -0.707437        0.443859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32777783     iterations=    10 aa      1.45904        0.773944        -1.75368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36267025     iterations=     7 aa     0.842640         1.80583       -0.801272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96207328     iterations=     7 aa      1.52374       -0.491481         1.13584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36187067     iterations=    12 aa    -0.896904        0.547855         1.01584    
guidesymopt> BEST orientation guidesym value     -24.80295304     for aa     -1.879859433         2.126840398        -1.469527702     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7954728     RMS=    0.7118134685E-02
guidesymcheck> mean and sd:         0.0261182880        0.1524677158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.2321824178        1.2321824178       -2.1865773995
guidesymcheck> mean and sd:         0.0227017916        0.1254621099 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.0135266471        1.0861507316       -2.5148764686
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68263 E=    -121.795800822832     steps=   83 RMS= 0.74904E-02 Markov E=    -121.795472840957     t=     4113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68264 E=    -121.795457513214     steps=   51 RMS= 0.66962E-02 Markov E=    -121.795800822832     t=     4113.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68265 E=    -121.810986998529     steps=   62 RMS= 0.47643E-02 Markov E=    -121.795457513214     t=     4113.1
guidesymopt> initial guidesym value for identity orientation=    -20.14589195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61233004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58499669     iterations=    16 aa     0.925753         2.75975        0.348711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47865844     iterations=    11 aa    -0.963360         1.85959       -0.440413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23837038     iterations=    12 aa    -0.981877       -0.976586       -0.518163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57102615     iterations=    11 aa      2.22567        -1.67081        -1.46164    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.23332634     iterations=    11 aa     -1.22317        -1.82325        0.225058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57555901     iterations=    10 aa      2.02832        -1.09351        0.227963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57102615     iterations=    12 aa     0.636415         2.10795        0.395114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64796073     iterations=    14 aa     0.935136        -1.68534       -0.165500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57102615     iterations=    10 aa    -0.330454       -0.923395        0.548685    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23010939     iterations=     8 aa      1.11158        0.265930        0.351830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64796073     iterations=     8 aa      1.96480       -0.523196        0.891940    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.23332634     iterations=    15 aa     0.861634        0.443424       -0.562697    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28564212     iterations=    22 aa      1.55761       -0.419716       -0.599182    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57102615     iterations=    13 aa      2.15688        0.684430       -0.692107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23010939     iterations=     8 aa     -1.38860         1.72389        -1.13241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34163878     iterations=    13 aa      1.44878        0.769228        -1.75965    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.23332634     iterations=    17 aa     0.784601        0.551802       -0.309119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21071459     iterations=     7 aa      2.66670         1.56599        0.750556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64796073     iterations=    11 aa     -1.45595        -1.02984         2.55759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28564212     iterations=    12 aa     -1.24262         1.22671        -1.38212    
guidesymopt> BEST orientation guidesym value     -24.23332634     for aa     -1.223165014        -1.823248215        0.2250577333     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8109870     RMS=    0.4764343129E-02
guidesymcheck> mean and sd:         0.1031569609        0.3171338147 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      63        1.0990155723        1.0990155723       -3.4411840582
      26        1.1359661330        1.1359661330       -3.6162489499
      22        1.1374539023        1.1374539023       -2.4183315685
      39        1.2465914165        1.2465914165       -3.3953537501
      13        1.2975243798        1.2975243798       -3.4932085734
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68266 E=     -119.8320734552 steps=  127 RMS= 0.64719E-02                               t=     4113.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68267 E=     -120.1941497757 steps=   63 RMS= 0.78730E-02                               t=     4113.3
guidesymcheck> mean and sd:         0.0973827652        0.3026036758 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      60        1.1349833014        1.1457132117       -3.6474055455
      63        1.1632030336        2.2622186059       -3.4755491463
      13        1.2457209965        2.5432453763       -2.4288146466
      37        1.3015055234        1.3030161878       -3.4188927322
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68268 E=     -119.8108680634 steps=  104 RMS= 0.78634E-02                               t=     4113.4
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68269 E=     -119.3675339434 steps=  100 RMS= 0.76254E-02                               t=     4113.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68270 E=    -120.334858393321     steps=  105 RMS= 0.69161E-02 Markov E=    -121.810986998529     t=     4113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68271 E=    -121.360463353470     steps=   67 RMS= 0.71907E-02 Markov E=    -121.810986998529     t=     4113.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68272 E=    -121.810881022872     steps=   77 RMS= 0.51338E-02 Markov E=    -121.810986998529     t=     4113.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68273 E=    -119.908878342902     steps=   69 RMS= 0.69579E-02 Markov E=    -121.810881022872     t=     4113.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68274 E=    -121.811040015919     steps=   53 RMS= 0.73975E-02 Markov E=    -121.810881022872     t=     4113.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68275 E=    -120.490797322621     steps=   83 RMS= 0.73609E-02 Markov E=    -121.811040015919     t=     4113.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68276 E=    -121.795865942002     steps=   60 RMS= 0.75484E-02 Markov E=    -121.811040015919     t=     4113.7
guidesymopt> initial guidesym value for identity orientation=    -20.19053175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70660410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36338135     iterations=    11 aa    -0.479244        -1.83354         1.92431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65828439     iterations=    10 aa     -1.01610         1.09470       -0.840208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21284261     iterations=     9 aa     0.339530        0.494591        -2.09669    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74728042     iterations=     9 aa    -0.281118        0.216854        -2.05016    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54961242     iterations=    11 aa     -1.32976       -0.409072         1.72533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67040339     iterations=    16 aa      1.17374        0.808355         2.32914    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.77847743     iterations=    15 aa     -1.53909         1.30320        0.952886    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98514224     iterations=     7 aa     -1.20723         1.12146        0.461765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74728042     iterations=     8 aa      2.81433       -0.649768       -0.244006    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.29640109     iterations=    20 aa      1.40096        -2.21866         1.32697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57444811     iterations=    10 aa     -1.25887       -0.675693        -2.75439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77364316     iterations=    15 aa     -1.79874         1.94703         1.36240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41223814     iterations=    13 aa     0.324123E-02   -0.754368       -0.965770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41223814     iterations=     8 aa     0.196868         2.48185       -0.523844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20040724     iterations=     7 aa    -0.756764        0.990128E-02   -0.187873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25939089     iterations=    11 aa     -1.50623       -0.233586E-01    -1.41314    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65828439     iterations=    16 aa     -1.25224        -1.11996         1.65232    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70660410     iterations=    15 aa     0.638207         1.00888        -2.61668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65828439     iterations=     8 aa     -1.45102       -0.426205        0.965864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77847743     iterations=    15 aa     -1.77714       -0.324256        -2.51168    
guidesymopt> BEST orientation guidesym value     -24.29640109     for aa      1.400961942        -2.218661634         1.326969669     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7958659     RMS=    0.7548445655E-02
guidesymcheck> mean and sd:         0.1017446392        0.3264259422 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      60        1.2300523237        1.2300523237       -3.6869712964
      22        1.2344574992        1.2344574992       -2.1985317665
      39        1.2610678514        1.2610678514       -3.3776160797
      37        1.3019407974        1.3019407974       -3.4389599262
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68277 E=     -119.1335188927 steps=   78 RMS= 0.76995E-02                               t=     4113.8
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68278 E=     -119.9061042152 steps=  107 RMS= 0.67961E-02                               t=     4113.9
guidesymcheck> mean and sd:         0.0973788522        0.3120201414 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      60        1.1342220680        2.3642743917       -3.2525742897
      26        1.1571334119        1.1603653029       -3.6788279325
      13        1.2453028391        1.2464488339       -3.4219165189
      39        1.2894295631        2.5504974144       -2.5126757578
guidesymcheck> suggest replacing atom       39 with missing image for atom       60
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68279 E=     -119.7064059494 steps=  115 RMS= 0.58953E-02                               t=     4113.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       39
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68280 E=     -119.3660567678 steps=  126 RMS= 0.61156E-02                               t=     4114.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68281 E=    -120.342986929630     steps=  111 RMS= 0.78686E-02 Markov E=    -121.795865942002     t=     4114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68282 E=    -119.984055083873     steps=  109 RMS= 0.74498E-02 Markov E=    -121.795865942002     t=     4114.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68283 E=    -121.796153101975     steps=   76 RMS= 0.59598E-02 Markov E=    -121.795865942002     t=     4114.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68284 E=    -120.880801496661     steps=   66 RMS= 0.62055E-02 Markov E=    -121.796153101975     t=     4114.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68285 E=    -121.795533883489     steps=   65 RMS= 0.60951E-02 Markov E=    -121.796153101975     t=     4114.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68286 E=    -120.995191717079     steps=   59 RMS= 0.78334E-02 Markov E=    -121.795533883489     t=     4114.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68287 E=    -121.795377012446     steps=   70 RMS= 0.72252E-02 Markov E=    -121.795533883489     t=     4114.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68288 E=    -121.795159733266     steps=   58 RMS= 0.73337E-02 Markov E=    -121.795377012446     t=     4114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68289 E=    -121.188304544644     steps=   62 RMS= 0.60699E-02 Markov E=    -121.795159733266     t=     4114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68290 E=    -121.795552991964     steps=   55 RMS= 0.63465E-02 Markov E=    -121.795159733266     t=     4114.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68291 E=    -121.795609526869     steps=   59 RMS= 0.66720E-02 Markov E=    -121.795552991964     t=     4114.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68292 E=    -121.795471104277     steps=   58 RMS= 0.76772E-02 Markov E=    -121.795609526869     t=     4114.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68293 E=    -121.662370376971     steps=  116 RMS= 0.63815E-02 Markov E=    -121.795471104277     t=     4114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68294 E=    -120.819982001797     steps=   83 RMS= 0.67122E-02 Markov E=    -121.795471104277     t=     4114.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68295 E=    -120.644566077997     steps=   83 RMS= 0.78559E-02 Markov E=    -121.795471104277     t=     4114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68296 E=    -121.070922777410     steps=   66 RMS= 0.75322E-02 Markov E=    -121.795471104277     t=     4114.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68297 E=    -120.597734231560     steps=   73 RMS= 0.50827E-02 Markov E=    -121.795471104277     t=     4114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68298 E=    -121.794210452177     steps=   69 RMS= 0.73208E-02 Markov E=    -121.795471104277     t=     4114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68299 E=    -121.733963705777     steps=   55 RMS= 0.55380E-02 Markov E=    -121.794210452177     t=     4114.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68300 E=    -121.794484400821     steps=   53 RMS= 0.72722E-02 Markov E=    -121.794210452177     t=     4114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68301 E=    -121.795451725420     steps=   64 RMS= 0.72873E-02 Markov E=    -121.794484400821     t=     4114.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68302 E=    -121.605714925153     steps=   73 RMS= 0.63445E-02 Markov E=    -121.795451725420     t=     4115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68303 E=    -121.796132716666     steps=  123 RMS= 0.51857E-02 Markov E=    -121.795451725420     t=     4115.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68304 E=    -121.795137776095     steps=   94 RMS= 0.79914E-02 Markov E=    -121.796132716666     t=     4115.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68305 E=    -120.888856243623     steps=  120 RMS= 0.62052E-02 Markov E=    -121.795137776095     t=     4115.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68306 E=    -121.795829113879     steps=   56 RMS= 0.57780E-02 Markov E=    -121.795137776095     t=     4115.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68307 E=    -119.858356998551     steps=   97 RMS= 0.73580E-02 Markov E=    -121.795829113879     t=     4115.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68308 E=    -120.126500390136     steps=  110 RMS= 0.65836E-02 Markov E=    -121.795829113879     t=     4115.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68309 E=    -120.799164858830     steps=   61 RMS= 0.57762E-02 Markov E=    -121.795829113879     t=     4115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68310 E=    -120.287499902909     steps=   66 RMS= 0.75197E-02 Markov E=    -121.795829113879     t=     4115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68311 E=    -121.795175776760     steps=   66 RMS= 0.76747E-02 Markov E=    -121.795829113879     t=     4115.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68312 E=    -121.795481933508     steps=   53 RMS= 0.68617E-02 Markov E=    -121.795175776760     t=     4115.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68313 E=    -121.796187132148     steps=   70 RMS= 0.53341E-02 Markov E=    -121.795481933508     t=     4115.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68314 E=    -120.748656182960     steps=  104 RMS= 0.62697E-02 Markov E=    -121.796187132148     t=     4115.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68315 E=    -121.811076289166     steps=   53 RMS= 0.42166E-02 Markov E=    -121.796187132148     t=     4115.6
guidesymopt> initial guidesym value for identity orientation=    -20.22004981    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65985640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21323309     iterations=     6 aa     0.854375        0.347046        0.630498    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72748202     iterations=    10 aa      1.66596        0.572834        0.898819    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35558168     iterations=    10 aa     0.325025E-01   -0.262047        -2.80937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24765945     iterations=    16 aa    -0.688467        -1.34041         1.41685    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.22716438     iterations=    16 aa     0.910542        0.371427       -0.736639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70793914     iterations=     7 aa      1.38152       -0.525008         1.78910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68274133     iterations=    16 aa    -0.104152        -2.46887       -0.890880    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.22716438     iterations=    17 aa      1.10587       -0.297542        -1.91066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18213953     iterations=     7 aa      1.69206        -1.83672        0.918259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32301081     iterations=     7 aa     0.316895        -1.65842        0.252914    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.22716438     iterations=     8 aa    -0.334597         1.10660         1.95770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72748202     iterations=    16 aa     -1.48281       -0.703961E-01    0.521370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72748202     iterations=    24 aa      1.64556        0.676798        0.983738    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.22716438     iterations=    19 aa    -0.203396         1.09517         1.76342    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59986242     iterations=     9 aa    -0.996754       -0.229061        -1.32186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72748202     iterations=    14 aa     -1.36544       -0.867141         1.34068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68274133     iterations=    10 aa    -0.291424        0.848055        -1.00608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65985640     iterations=    12 aa     -1.31719        -2.63600         1.67304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36315479     iterations=     9 aa     -2.17908        0.356911         2.02645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45255780     iterations=    12 aa    -0.527713       -0.922468         1.11885    
guidesymopt> BEST orientation guidesym value     -24.22716438     for aa      1.105868955       -0.2975417308        -1.910660877     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8110763     RMS=    0.4216621780E-02
guidesymcheck> mean and sd:         0.0972584786        0.3012512859 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      63        1.1320265058        1.1320265058       -3.7051157676
      26        1.1561670205        1.1561670205       -3.4410779439
      39        1.2493265956        1.2493265956       -3.4931286951
      13        1.2868170868        1.2868170868       -3.4036188368
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68316 E=     -119.8105869273 steps=  103 RMS= 0.65401E-02                               t=     4115.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68317 E=     -120.4956057871 steps=  102 RMS= 0.72994E-02                               t=     4115.8
guidesymcheck> mean and sd:         0.1027394900        0.3149984056 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      26        1.0826188072        2.2387858277       -3.4745123651
      60        1.1219984172        1.1352350229       -3.3346308890
       6        1.1247159567        1.3965091915       -2.7222498678
      37        1.2479553159        1.2491368059       -3.5435635020
      39        1.2974735475        2.5468001431       -3.2911258966
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68318 E=     -119.8329685352 steps=  128 RMS= 0.49691E-02                               t=     4115.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68319 E=     -120.4894490617 steps=   79 RMS= 0.74992E-02                               t=     4115.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68320 E=    -120.872743568972     steps=   87 RMS= 0.67475E-02 Markov E=    -121.811076289166     t=     4116.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68321 E=    -119.588361549800     steps=  119 RMS= 0.66789E-02 Markov E=    -121.811076289166     t=     4116.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68322 E=    -121.260874023889     steps=   70 RMS= 0.66630E-02 Markov E=    -121.811076289166     t=     4116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68323 E=    -121.257407124097     steps=   90 RMS= 0.75410E-02 Markov E=    -121.811076289166     t=     4116.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68324 E=    -119.463857878266     steps=  106 RMS= 0.53212E-02 Markov E=    -121.811076289166     t=     4116.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68325 E=    -121.794582968947     steps=   72 RMS= 0.76458E-02 Markov E=    -121.811076289166     t=     4116.2
guidesymopt> initial guidesym value for identity orientation=    -20.23190474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35140846    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72161625     iterations=    11 aa     -1.25117         1.48682        0.774787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35326248     iterations=    12 aa     -1.02635         1.46052         1.68093    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82722778     iterations=     9 aa      1.72459         2.34610         1.33468    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74885975     iterations=    16 aa     -1.78849         1.07593        0.208436    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56366798     iterations=     8 aa    -0.129562         2.25108       -0.460498    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35326248     iterations=    14 aa      1.88799        -1.16024         2.07863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39535652     iterations=    10 aa     0.399177E-01   -0.829126        -1.79378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19837777     iterations=     7 aa     -1.58486         1.77346        0.729390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38282954     iterations=    32 aa    -0.847302        0.405049         1.19796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81751561     iterations=    10 aa     0.799336         2.10023         2.01552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74885975     iterations=    10 aa     -2.08046        -1.38242         1.41168    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82722778     iterations=    11 aa    -0.709622        0.491256        0.191270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35140846     iterations=    10 aa     0.164296       -0.421096E-01   -0.266809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74885975     iterations=    10 aa     0.697318       -0.804302       -0.260172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44283719     iterations=     9 aa    -0.518854       -0.774538        -2.22863    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82722778     iterations=     7 aa      2.27896         1.29904         1.13457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71632405     iterations=    15 aa    -0.429846       -0.847671        0.295179    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.30704043     iterations=    13 aa      1.48429        -2.18760         1.34362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81751561     iterations=     8 aa     0.760290         2.05287        -2.42211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50432758     iterations=     8 aa     -1.16154        0.333332        0.715491    
guidesymopt> BEST orientation guidesym value     -24.30704043     for aa      1.484286641        -2.187596801         1.343622589     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7945830     RMS=    0.7645845932E-02
guidesymcheck> mean and sd:         0.1015603257        0.3274154469 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      26        1.0883725325        1.0883725325       -3.5394441247
      63        1.2304955973        1.2304955973       -3.6843530932
       6        1.2486223930        1.2486223930       -2.1789225013
      37        1.2586735666        1.2586735666       -3.3752027917
      13        1.2918800027        1.2918800027       -3.4502217571
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
guidesymcheck> suggest replacing atom       37 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68326 E=     -119.6814333725 steps=  120 RMS= 0.65924E-02                               t=     4116.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
guidesymcheck> suggest replacing atom       63 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68327 E=     -119.4282238231 steps=  116 RMS= 0.62527E-02                               t=     4116.4
guidesymcheck> mean and sd:         0.0982102191        0.3161034790 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      22        1.0694242403        1.1286283595       -3.1553180871
      63        1.1390014808        2.3694970781       -2.3801179696
      60        1.1568421376        1.1596878374       -3.4735118629
      39        1.2437754579        1.2448439680       -3.3913682066
      37        1.2945939509        2.5532675175       -2.4955884121
guidesymcheck> suggest replacing atom       37 with missing image for atom       22
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68328 E=     -119.1341716718 steps=   76 RMS= 0.75242E-02                               t=     4116.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       37
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68329 E=     -119.6430715695 steps=   62 RMS= 0.60751E-02                               t=     4116.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68330 E=    -120.312968233736     steps=  158 RMS= 0.56895E-02 Markov E=    -121.794582968947     t=     4116.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68331 E=    -121.810494259092     steps=   47 RMS= 0.67089E-02 Markov E=    -121.794582968947     t=     4116.6
guidesymopt> initial guidesym value for identity orientation=    -20.19572036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.22443306    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.22443306     iterations=    19 aa      2.19693        -1.83342         1.48128    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60881096     iterations=    17 aa    -0.951549       -0.145092         1.60499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29525296     iterations=    18 aa     0.945557         1.22867        -1.08347    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24586515     iterations=    13 aa      1.95966        -1.78246        0.278187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29221954     iterations=     9 aa      1.48429       -0.944556       -0.892364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29525296     iterations=     9 aa      2.35438        0.540694E-01     2.09516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43530501     iterations=    11 aa     -1.26128        -1.92925        -1.46664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42509926     iterations=    10 aa    -0.762563       -0.219613       -0.563902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24586515     iterations=     8 aa    -0.732579       -0.308276         2.98054    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60525769     iterations=    12 aa      1.16846        0.148655         1.49691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49283474     iterations=    11 aa     -1.44112        -2.05851        -1.67325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51812404     iterations=    11 aa      1.73571         1.37532       -0.305332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22338711     iterations=     8 aa      1.26462        0.989541         1.98788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21753345     iterations=     8 aa     -1.95311        -1.19634        0.533037    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32336985     iterations=    17 aa    -0.875523E-01    -1.50050        0.101128E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49283474     iterations=    18 aa      1.88027       -0.665763        0.496670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24586515     iterations=    10 aa     0.200793        0.541068        -1.52751    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71136166     iterations=    16 aa     -1.05619        -3.15440       -0.418006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71136166     iterations=    12 aa    -0.256069        0.370330        -2.66238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51812404     iterations=    23 aa     -1.10042        0.395819E-01    -1.79115    
guidesymopt> BEST orientation guidesym value     -24.22443306     for aa      2.196926723        -1.833421416         1.481280212     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8104943     RMS=    0.6708905737E-02
guidesymcheck> mean and sd:         0.1032446667        0.3162722241 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      26        1.0888268653        1.0888268653       -3.4479344746
      60        1.1281546382        1.1281546382       -3.6137540089
       6        1.1496202248        1.1496202248       -2.4191967728
      37        1.2436645846        1.2436645846       -3.4002970761
      39        1.2927822753        1.2927822753       -3.4974947146
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68332 E=     -119.8327159640 steps=  134 RMS= 0.64826E-02                               t=     4116.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68333 E=     -120.1977884971 steps=   74 RMS= 0.62678E-02                               t=     4116.8
guidesymcheck> mean and sd:         0.0972721094        0.3007221094 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      63        1.1228522648        1.1355051635       -3.6455337757
      26        1.1581767460        2.2470036114       -3.4733917087
      39        1.2390595526        2.5318418279       -2.4916934626
      13        1.2904748884        1.2922379126       -3.4308625406
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68334 E=     -119.8097872756 steps=  108 RMS= 0.78939E-02                               t=     4116.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68335 E=     -119.3679519964 steps=   99 RMS= 0.77223E-02                               t=     4116.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68336 E=    -120.115068978269     steps=   95 RMS= 0.75609E-02 Markov E=    -121.810494259092     t=     4117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68337 E=    -121.810600635676     steps=   72 RMS= 0.74941E-02 Markov E=    -121.810494259092     t=     4117.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68338 E=    -120.763987283863     steps=  104 RMS= 0.63801E-02 Markov E=    -121.810600635676     t=     4117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68339 E=    -120.639076384564     steps=   69 RMS= 0.69542E-02 Markov E=    -121.810600635676     t=     4117.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68340 E=    -121.453160603576     steps=   65 RMS= 0.74738E-02 Markov E=    -121.810600635676     t=     4117.2
guidesymopt> initial guidesym value for identity orientation=    -20.08691649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.04415945    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43473766     iterations=    10 aa     0.675148       -0.337920        0.542831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67360195     iterations=     9 aa     -1.06157       -0.346782         1.52888    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55617351     iterations=     6 aa      2.14615        -1.61057        -1.02151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09532379     iterations=     8 aa    -0.247973        0.554825         1.23322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43473766     iterations=     7 aa     -2.28029        -1.61721         1.06979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25313742     iterations=     9 aa     0.523744         1.32659       -0.974265    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55617351     iterations=    10 aa      2.12782         1.04346       -0.102019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55730739     iterations=    12 aa     -1.27413       -0.877900         2.18923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33726045     iterations=    21 aa      1.05894         1.21729        -2.28149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53280963     iterations=    12 aa      2.68466       -0.924612       -0.391532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55617351     iterations=     7 aa      2.27049        0.718019       -0.245255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12981567     iterations=     8 aa    -0.736566        -2.17110       -0.114944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55617351     iterations=    11 aa    -0.459168       -0.647008        0.743400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68897881     iterations=    10 aa    -0.915716       -0.813626         2.60094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43473766     iterations=    10 aa    -0.610579E-01     2.52961       -0.707921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50994163     iterations=    13 aa      1.18020        0.440088E-01     2.06343    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.04415945     iterations=     8 aa     0.771481E-01     1.02794         1.27899    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91573087     iterations=    10 aa      2.10817         1.96111       -0.563228    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.04415945     iterations=    13 aa     0.983455        0.216641        -1.07088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19712914     iterations=     6 aa      1.71804        0.209525       -0.132028    
guidesymopt> BEST orientation guidesym value     -24.04415945     for aa     0.6204314231        0.7263276500        0.1194073073     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4531606     RMS=    0.7473751381E-02
guidesymcheck> mean and sd:         0.0993014944        0.2742738280 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        1.2013053820        1.2013053820       -3.6100319907
      22        1.2049083547        1.2049083547       -2.3132323596
      37        1.2831184778        1.2831184778       -3.4294239431
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68341 E=     -120.1367220644 steps=   94 RMS= 0.64486E-02                               t=     4117.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68342 E=     -121.4535927237 steps=   36 RMS= 0.68350E-02                               t=     4117.3
guidesymcheck> mean and sd:         0.0988668684        0.2724609467 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.1751204481        1.1870898840       -3.5073001965
       6        1.2291427265        1.2520754158       -2.2537122019
      13        1.2572529745        2.4585583565       -3.6063961913
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68343 E=     -121.4539302648 steps=   35 RMS= 0.75083E-02                               t=     4117.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68344 E=     -119.8251698817 steps=   74 RMS= 0.78498E-02                               t=     4117.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68345 E=    -120.136296393494     steps=  132 RMS= 0.72143E-02 Markov E=    -121.453160603576     t=     4117.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68346 E=    -121.453068270387     steps=   75 RMS= 0.79735E-02 Markov E=    -121.453160603576     t=     4117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68347 E=    -121.453680706063     steps=   59 RMS= 0.75032E-02 Markov E=    -121.453068270387     t=     4117.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68348 E=    -121.794551032137     steps=   65 RMS= 0.68082E-02 Markov E=    -121.453680706063     t=     4117.5
guidesymopt> initial guidesym value for identity orientation=    -20.20159665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33127908    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34652489     iterations=    17 aa      1.84608       -0.647758         1.70279    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.40582409     iterations=     7 aa     0.608142         2.29443        0.972001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37705065     iterations=    16 aa    -0.216657       -0.889404        -2.31948    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64263821     iterations=    13 aa      2.43060       -0.226190        -1.07825    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70479904     iterations=    15 aa     0.556004         2.01589        -2.32974    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.31915653     iterations=     8 aa     0.727784E-01    -2.33746        0.880213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24889646     iterations=     6 aa    -0.915917         2.43348         1.74385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70479904     iterations=    17 aa    -0.941984         1.23205        -1.03401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74982602     iterations=    21 aa      1.82110        -1.37937        0.715237E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74982602     iterations=    15 aa      2.41869        0.216112        0.801408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56687477     iterations=    14 aa     0.299780       -0.960341         2.45053    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.31915653     iterations=    11 aa     0.160723        -2.34779        0.916289    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38267083     iterations=     8 aa    -0.453775        -1.52561         1.72686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34652489     iterations=    21 aa     -2.20950       -0.298153         2.34963    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47749393     iterations=    10 aa      2.06620       -0.372658E-01    0.862075    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34652489     iterations=    10 aa     -1.83655        0.468297         1.90239    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74982602     iterations=    24 aa      1.25893        -1.92493       -0.285588    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.31915653     iterations=    15 aa      1.09260       -0.676414        -2.41689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54856654     iterations=     9 aa     -2.25234        0.698441        0.843309    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.31915653     iterations=    17 aa     -2.12640       -0.693432       -0.527857    
guidesymopt> BEST orientation guidesym value     -24.31915653     for aa     -2.126404071       -0.6934319715       -0.5278570670     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.7945510     RMS=    0.6808218644E-02
guidesymcheck> mean and sd:         0.1017558782        0.3295872318 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      26        1.0971160061        1.0971160061       -3.5401744151
      63        1.2385157982        1.2385157982       -3.6846276673
       6        1.2599596080        1.2599596080       -2.1627687401
      37        1.2700517988        1.2700517988       -3.3756097248
      13        1.2912964268        1.2912964268       -3.4467951906
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
guidesymcheck> suggest replacing atom       37 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68349 E=     -119.6822210913 steps=  121 RMS= 0.55894E-02                               t=     4117.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
guidesymcheck> suggest replacing atom       63 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68350 E=     -119.4280394279 steps=  117 RMS= 0.75290E-02                               t=     4117.7
guidesymcheck> mean and sd:         0.0975933546        0.3154690469 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      22        1.0678791743        1.1258207913       -3.1495670926
      63        1.1460611870        2.3845769852       -2.3875958278
      60        1.1496215197        1.1518865601       -3.4816626844
      39        1.2375225598        1.2385156959       -3.3914912991
      37        1.2894536815        2.5595054803       -2.4960253794
guidesymcheck> suggest replacing atom       37 with missing image for atom       22
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68351 E=     -119.1335008535 steps=   69 RMS= 0.77514E-02                               t=     4117.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       37
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68352 E=     -119.6411158641 steps=   62 RMS= 0.71473E-02                               t=     4117.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68353 E=    -120.047405572724     steps=   93 RMS= 0.60182E-02 Markov E=    -121.794551032137     t=     4117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68354 E=    -121.795514522626     steps=   52 RMS= 0.69872E-02 Markov E=    -121.794551032137     t=     4117.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68355 E=    -120.133146808574     steps=  138 RMS= 0.76804E-02 Markov E=    -121.795514522626     t=     4118.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68356 E=    -121.705904766164     steps=  105 RMS= 0.50244E-02 Markov E=    -121.795514522626     t=     4118.0
guidesymopt> initial guidesym value for identity orientation=    -20.23848203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71129115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46769745     iterations=    10 aa      2.14125        0.486087         1.14384    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58190557     iterations=    12 aa      2.34107        -1.28153        -1.40213    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58051484     iterations=    11 aa    -0.320947        0.602942E-02   -0.822107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23860336     iterations=     6 aa      1.61459       -0.368214E-01   -0.710162    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60852518     iterations=    15 aa     0.650765        -2.88628        -1.52153    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.76308020     iterations=    14 aa     0.298498        -2.37337        0.968067    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62891120     iterations=    16 aa     0.392529        -1.19028        0.283323    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.76308020     iterations=     6 aa     -1.01518         1.01212         2.80915    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.76308020     iterations=    15 aa    -0.441972         1.09498         2.13454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62891120     iterations=     6 aa     0.415240        -1.18383        0.315859    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.76308020     iterations=     7 aa     0.490142        0.817318        0.463017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78762378     iterations=    27 aa      2.48376         1.33838        -1.65329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62891120     iterations=    13 aa     0.476740         1.87133       -0.547336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78762378     iterations=    15 aa     -1.10133         1.75901       -0.752904E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.76308020     iterations=    14 aa     0.840497        0.454895       -0.524751    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.76308020     iterations=    17 aa     -2.33380        0.943877        -1.17999    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.76308020     iterations=    19 aa     -1.00621         1.01457         2.80021    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62891120     iterations=     9 aa    -0.369242E-01     1.89708       -0.184670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71129115     iterations=    18 aa    -0.931830       -0.671614         2.46824    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24082326     iterations=    10 aa     -2.19028        0.899234       -0.356985    
guidesymopt> BEST orientation guidesym value     -23.76308020     for aa     0.8404967456        0.4548952167       -0.5247510490     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7059048     RMS=    0.5024391811E-02
guidesymcheck> mean and sd:         0.1267725763        0.2858196664 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        1.1441615006        1.1441615006       -3.5198194812
      37        1.1785066590        1.1785066590       -3.3769040164
      63        1.2406626844        1.2406626844       -3.6750774137
guidesymcheck> suggest replacing atom       63 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68357 E=     -120.5395422218 steps=   53 RMS= 0.67973E-02                               t=     4118.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68358 E=     -120.6009545311 steps=   82 RMS= 0.65390E-02                               t=     4118.1
guidesymcheck> mean and sd:         0.1289817811        0.2904115049 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      39        1.0759184936        1.0787189329       -3.5939919956
      26        1.0828854271        1.5557579074       -3.2817200944
      63        1.1126389551        2.3533016395       -3.5090272514
      13        1.2258343737        2.3699958744       -3.5147204282
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
guidesymcheck> suggest replacing atom       63 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68359 E=     -121.7054663059 steps=   23 RMS= 0.71384E-02                               t=     4118.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
guidesymcheck> suggest replacing atom       26 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68360 E=     -119.9229261443 steps=  169 RMS= 0.70393E-02                               t=     4118.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68361 E=    -120.013805040758     steps=  111 RMS= 0.69296E-02 Markov E=    -121.705904766164     t=     4118.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68362 E=    -121.705584771870     steps=   66 RMS= 0.65422E-02 Markov E=    -121.705904766164     t=     4118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68363 E=    -121.705971181688     steps=   59 RMS= 0.57132E-02 Markov E=    -121.705584771870     t=     4118.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68364 E=    -121.795707273368     steps=   60 RMS= 0.64592E-02 Markov E=    -121.705971181688     t=     4118.4
guidesymopt> initial guidesym value for identity orientation=    -20.23224730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35626640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83269618     iterations=     9 aa    -0.962167       -0.169230         1.63928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49622168     iterations=    18 aa     0.801076         1.93507       -0.949620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56226374     iterations=    15 aa    -0.418751E-01   -0.965892       -0.968765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21864254     iterations=     7 aa     -1.00171        -2.29857         1.57595    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.29471185     iterations=     7 aa     0.806825        -2.34303         1.15201    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.29471185     iterations=    13 aa     0.373813        -2.36145        0.999593    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71420989     iterations=    19 aa     -2.10382        0.192981        -2.78843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74400407     iterations=    14 aa      1.24921         2.22238        -1.46504    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71420989     iterations=    16 aa     -1.54365       -0.617473        -2.18015    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.29471185     iterations=    14 aa     -1.72583         2.36230        -1.49682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23560709     iterations=     9 aa     -1.39640        -1.93444       -0.497022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56226374     iterations=     8 aa    -0.390425       -0.967491        -1.58961    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.29471185     iterations=    14 aa    -0.121971        -2.30450        0.796581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38543528     iterations=    18 aa      2.20178       -0.891222        0.724029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81555040     iterations=     9 aa    -0.937177        -1.63996         2.02986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39535883     iterations=    13 aa     -1.37446        0.675178        -2.06185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23090265     iterations=     7 aa    -0.781767       -0.614944E-01     2.34009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35626640     iterations=    10 aa     0.167690       -0.218266E-01   -0.139365E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49622168     iterations=     9 aa     -2.26604        0.210217         1.37389    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.29471185     iterations=    11 aa     0.820170        0.507102       -0.433280    
guidesymopt> BEST orientation guidesym value     -24.29471185     for aa     -1.725828816         2.362300152        -1.496815078     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7957073     RMS=    0.6459154942E-02
guidesymcheck> mean and sd:         0.1026991604        0.3294357155 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      26        1.0924035788        1.0924035788       -3.5324568585
       6        1.2407464875        1.2407464875       -2.1914380471
      63        1.2510758429        1.2510758429       -3.6828018345
      13        1.2843652367        1.2843652367       -3.4453218116
      37        1.2882264601        1.2882264601       -3.3794297385
guidesymcheck> suggest replacing atom       37 with missing image for atom       26
guidesymcheck> suggest replacing atom       13 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68365 E=     -120.4395871710 steps=   66 RMS= 0.78912E-02                               t=     4118.5
guidesymcheck> suggest replacing atom       26 with missing image for atom       37
guidesymcheck> suggest replacing atom        6 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68366 E=     -119.4771302826 steps=   77 RMS= 0.63672E-02                               t=     4118.6
guidesymcheck> mean and sd:         0.0975627770        0.3124829885 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      60        1.1326165117        1.1352775087       -3.6595755184
      63        1.1541513357        2.4052271786       -3.7318497164
      39        1.2425226938        1.2441008906       -3.2390000549
      37        1.2974312860        2.5856577462       -2.1422068345
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68367 E=     -119.7003096433 steps=  109 RMS= 0.60226E-02                               t=     4118.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68368 E=     -120.7763097910 steps=  102 RMS= 0.74425E-02                               t=     4118.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68369 E=    -120.319888001280     steps=   99 RMS= 0.78809E-02 Markov E=    -121.795707273368     t=     4118.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68370 E=    -121.254294724466     steps=   94 RMS= 0.52501E-02 Markov E=    -121.795707273368     t=     4118.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68371 E=    -121.795513082927     steps=   59 RMS= 0.73505E-02 Markov E=    -121.795707273368     t=     4118.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68372 E=    -120.540586638706     steps=   87 RMS= 0.60270E-02 Markov E=    -121.795513082927     t=     4118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68373 E=    -121.321546694190     steps=   52 RMS= 0.77079E-02 Markov E=    -121.795513082927     t=     4118.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68374 E=    -121.795435629952     steps=   62 RMS= 0.66604E-02 Markov E=    -121.795513082927     t=     4119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68375 E=    -120.311438947008     steps=   82 RMS= 0.79182E-02 Markov E=    -121.795435629952     t=     4119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68376 E=    -121.795914760387     steps=   56 RMS= 0.70777E-02 Markov E=    -121.795435629952     t=     4119.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68377 E=    -121.071594627455     steps=  180 RMS= 0.63851E-02 Markov E=    -121.795914760387     t=     4119.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68378 E=    -120.345287175035     steps=  162 RMS= 0.76184E-02 Markov E=    -121.795914760387     t=     4119.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68379 E=    -120.727467273806     steps=   78 RMS= 0.73406E-02 Markov E=    -121.795914760387     t=     4119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68380 E=    -121.796069456970     steps=   67 RMS= 0.58971E-02 Markov E=    -121.795914760387     t=     4119.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68381 E=    -120.281808607464     steps=   82 RMS= 0.75707E-02 Markov E=    -121.796069456970     t=     4119.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68382 E=    -121.796061588467     steps=   84 RMS= 0.61649E-02 Markov E=    -121.796069456970     t=     4119.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68383 E=    -121.794473610967     steps=   50 RMS= 0.69480E-02 Markov E=    -121.796061588467     t=     4119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68384 E=    -121.795413030999     steps=   54 RMS= 0.79360E-02 Markov E=    -121.794473610967     t=     4119.5
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68385 E=    -120.145567805888     steps=   66 RMS= 0.75701E-02 Markov E=    -121.795413030999     t=     4119.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68386 E=    -121.083393763349     steps=   62 RMS= 0.76575E-02 Markov E=    -121.795413030999     t=     4119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68387 E=    -121.796064202513     steps=   86 RMS= 0.47544E-02 Markov E=    -121.795413030999     t=     4119.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68388 E=    -120.881005999700     steps=   84 RMS= 0.46625E-02 Markov E=    -121.796064202513     t=     4119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68389 E=    -120.555183514860     steps=   79 RMS= 0.45512E-02 Markov E=    -121.796064202513     t=     4119.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68390 E=    -121.795902235591     steps=  115 RMS= 0.59277E-02 Markov E=    -121.796064202513     t=     4119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68391 E=    -120.178008612543     steps=   61 RMS= 0.74479E-02 Markov E=    -121.795902235591     t=     4119.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68392 E=    -119.968862491548     steps=  117 RMS= 0.78488E-02 Markov E=    -121.795902235591     t=     4119.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68393 E=    -119.981824591308     steps=  148 RMS= 0.64970E-02 Markov E=    -121.795902235591     t=     4120.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68394 E=    -121.795844051255     steps=   51 RMS= 0.78553E-02 Markov E=    -121.795902235591     t=     4120.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68395 E=    -121.733843986514     steps=   93 RMS= 0.56095E-02 Markov E=    -121.795844051255     t=     4120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68396 E=    -120.323419051684     steps=   68 RMS= 0.79883E-02 Markov E=    -121.795844051255     t=     4120.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68397 E=    -121.795743383168     steps=   67 RMS= 0.64183E-02 Markov E=    -121.795844051255     t=     4120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68398 E=    -121.226453314618     steps=   70 RMS= 0.67906E-02 Markov E=    -121.795743383168     t=     4120.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68399 E=    -121.810483014984     steps=  101 RMS= 0.67842E-02 Markov E=    -121.795743383168     t=     4120.3
guidesymopt> initial guidesym value for identity orientation=    -20.22766446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44781111    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68883274     iterations=    11 aa     0.752196         2.08387        0.315340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67996456     iterations=     8 aa     0.103328         2.26731        -1.05507    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.24056087     iterations=    17 aa     -2.32799        0.114148E-01   -0.861823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21280212     iterations=    10 aa     -1.47610        -1.74991         1.28795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18653700     iterations=    11 aa      1.24373        0.713603       -0.362895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89763370     iterations=    14 aa     -1.00256        -1.02396        -1.54808    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.24056087     iterations=     8 aa     0.706880        0.647900       -0.848696E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67996456     iterations=    14 aa      1.12118        0.965677         2.47680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64501028     iterations=     8 aa     -1.29375         2.04106        0.139528E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60214840     iterations=    14 aa    -0.396155       -0.950509        -1.63137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55277157     iterations=    13 aa    -0.552955         1.07302       -0.679021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67996456     iterations=    12 aa     -1.52112         1.41079       -0.454324E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.24056087     iterations=    12 aa     -1.90662        -1.09568       -0.300770    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.24056087     iterations=    15 aa     -1.42259        -1.65746        0.834731E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89763370     iterations=    24 aa     -1.28402         1.47500        0.782994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64501028     iterations=    10 aa     0.137986       -0.727645       -0.692048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89763370     iterations=    19 aa     0.971019       -0.938420         1.13717    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.24056087     iterations=    23 aa      1.06905       -0.843775        -2.60337    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87818508     iterations=    22 aa     0.578303         2.28565         2.12206    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.24056087     iterations=    13 aa     -2.22148         1.38652        -1.32664    
guidesymopt> BEST orientation guidesym value     -24.24056087     for aa     -1.906618235        -1.095683356       -0.3007698585     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.8104830     RMS=    0.6784170756E-02
guidesymcheck> mean and sd:         0.1032807934        0.3175736996 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      26        1.0878430505        1.0878430505       -3.4443999376
      60        1.1348372057        1.1348372057       -3.6155420139
       6        1.1480548984        1.1480548984       -2.4176111450
      37        1.2432826702        1.2432826702       -3.3999497211
      13        1.3098548914        1.3098548914       -3.4094442008
guidesymcheck> suggest replacing atom       13 with missing image for atom       26
guidesymcheck> suggest replacing atom       37 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68400 E=     -120.5394344447 steps=   91 RMS= 0.62054E-02                               t=     4120.4
guidesymcheck> suggest replacing atom       26 with missing image for atom       13
guidesymcheck> suggest replacing atom       60 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68401 E=     -119.6554064145 steps=   99 RMS= 0.61035E-02                               t=     4120.4
guidesymcheck> mean and sd:         0.0969225183        0.3007287274 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      63        1.1252128600        1.1372559408       -3.9980246886
      26        1.1510518145        2.2388948649       -2.6935417498
      39        1.2438832923        1.2464943381       -3.5597740817
      37        1.2906708246        2.5339534947       -3.1831323931
guidesymcheck> suggest replacing atom       37 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68402 E=     -119.5610592569 steps=   87 RMS= 0.68290E-02                               t=     4120.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       37
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68403 E=     -120.4198073311 steps=  104 RMS= 0.71455E-02                               t=     4120.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68404 E=    -119.370667450540     steps=   74 RMS= 0.71668E-02 Markov E=    -121.810483014984     t=     4120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68405 E=    -121.810694887277     steps=   47 RMS= 0.69437E-02 Markov E=    -121.810483014984     t=     4120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68406 E=    -121.053781954320     steps=   50 RMS= 0.67398E-02 Markov E=    -121.810694887277     t=     4120.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68407 E=    -121.388830235913     steps=   72 RMS= 0.71601E-02 Markov E=    -121.810694887277     t=     4120.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68408 E=    -121.141489592469     steps=   52 RMS= 0.62508E-02 Markov E=    -121.810694887277     t=     4120.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68409 E=    -121.810668169614     steps=   51 RMS= 0.65020E-02 Markov E=    -121.810694887277     t=     4120.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68410 E=    -121.026128491854     steps=   50 RMS= 0.63618E-02 Markov E=    -121.810668169614     t=     4120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68411 E=    -120.876624713016     steps=   59 RMS= 0.59508E-02 Markov E=    -121.810668169614     t=     4120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68412 E=    -121.810744792758     steps=   84 RMS= 0.59537E-02 Markov E=    -121.810668169614     t=     4120.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68413 E=    -121.810557013207     steps=   43 RMS= 0.62840E-02 Markov E=    -121.810744792758     t=     4120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68414 E=    -120.107385544990     steps=   76 RMS= 0.75551E-02 Markov E=    -121.810557013207     t=     4120.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68415 E=    -121.795520513664     steps=   97 RMS= 0.57110E-02 Markov E=    -121.810557013207     t=     4121.0
guidesymopt> initial guidesym value for identity orientation=    -20.19390333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58395364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20705092     iterations=    24 aa      1.37366        0.322758         1.29785    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64652834     iterations=    10 aa     -1.48235       -0.260106        0.733535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22107805     iterations=     8 aa      1.01023        0.825168         1.63534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71044745     iterations=    15 aa     0.706329       -0.773438       -0.223067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05501651     iterations=     8 aa     -1.45414        0.929757        0.679580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46338251     iterations=    10 aa     -1.31563       -0.474510         1.80325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22107805     iterations=     8 aa     0.853992         1.12492         2.02873    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33198353     iterations=     6 aa     -2.72036        -1.23163        0.116799    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24378815     iterations=     7 aa      1.94945        -1.28230         1.83820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32337369     iterations=    15 aa      1.86243       -0.603429         2.00133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32831292     iterations=    14 aa     -1.21359       -0.157371E-02   -0.688313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45384016     iterations=     8 aa    -0.258788         2.54541         1.27540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60867902     iterations=    11 aa      1.83685         1.24555       -0.386112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45384016     iterations=     7 aa    -0.865722       -0.425119        0.852881E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.30468927     iterations=    13 aa    -0.980999         1.02984         2.74639    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.30468927     iterations=    20 aa     0.651611        0.698897        0.587310E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61531652     iterations=    21 aa    -0.849095E-01   -0.409364         1.85350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71044745     iterations=    12 aa     0.710512       -0.769300       -0.212885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21163011     iterations=    12 aa     -1.34875        -2.19531       -0.751492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18341991     iterations=    17 aa    -0.407656        0.462662         1.74152    
guidesymopt> BEST orientation guidesym value     -24.30468927     for aa     0.6516114252        0.6988967525        0.5873095673E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7955205     RMS=    0.5710977162E-02
guidesymcheck> mean and sd:         0.0982298347        0.3150331055 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      22        1.0459903514        1.0459903514       -2.5097402101
      63        1.1296546367        1.1296546367       -3.6837216665
      60        1.1579489825        1.1579489825       -3.5789770668
      39        1.2445590048        1.2445590048       -3.5114386021
      13        1.3029035615        1.3029035615       -3.4467006713
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68416 E=     -120.4410158806 steps=   78 RMS= 0.45300E-02                               t=     4121.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68417 E=     -120.0839464069 steps=   87 RMS= 0.68256E-02                               t=     4121.1
guidesymcheck> mean and sd:         0.1019626217        0.3274672248 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      26        1.0887241664        1.0916234471       -3.5710516888
      63        1.2266371997        2.3562918364       -3.2956915180
       6        1.2461581098        1.3128711155       -2.5993835115
      37        1.2568807298        1.2594278792       -2.3911493411
      39        1.3015546981        2.5461137029       -3.2120841276
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
guidesymcheck> suggest replacing atom       37 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68418 E=     -120.7641831749 steps=  123 RMS= 0.74227E-02                               t=     4121.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
guidesymcheck> suggest replacing atom       63 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68419 E=     -119.6415772075 steps=  122 RMS= 0.69814E-02                               t=     4121.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68420 E=    -119.628881794845     steps=  149 RMS= 0.52660E-02 Markov E=    -121.795520513664     t=     4121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68421 E=    -121.246821857492     steps=   72 RMS= 0.62899E-02 Markov E=    -121.795520513664     t=     4121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68422 E=    -121.795431297478     steps=   60 RMS= 0.70570E-02 Markov E=    -121.795520513664     t=     4121.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68423 E=    -121.795414721803     steps=   79 RMS= 0.61713E-02 Markov E=    -121.795431297478     t=     4121.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68424 E=    -121.795045928522     steps=  118 RMS= 0.70892E-02 Markov E=    -121.795414721803     t=     4121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68425 E=    -121.795056669399     steps=   55 RMS= 0.61556E-02 Markov E=    -121.795045928522     t=     4121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68426 E=    -119.458739606509     steps=   76 RMS= 0.76084E-02 Markov E=    -121.795056669399     t=     4121.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68427 E=    -121.385112257208     steps=  198 RMS= 0.48412E-02 Markov E=    -121.795056669399     t=     4121.8
guidesymopt> initial guidesym value for identity orientation=    -19.77711907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52358932    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39831718     iterations=     8 aa    -0.667083         2.95998        0.511548    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38322654     iterations=    15 aa     -1.15158         1.35127         1.14842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19280170     iterations=    14 aa     -1.21178         2.62372       -0.467666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38322654     iterations=    10 aa     -1.54609       -0.806875        -1.60232    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23401647     iterations=    19 aa      1.42543         2.09053        -1.06579    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56357608     iterations=    14 aa    -0.948858       -0.542186         2.30795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45028585     iterations=    17 aa      1.42028         1.18856         1.32284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79621353     iterations=     7 aa    -0.669709        -2.72227       -0.768102E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24816534     iterations=    12 aa     -1.34081         2.06453       -0.588952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01766346     iterations=     7 aa     -2.46986         1.78402       -0.820988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45028585     iterations=    11 aa     -1.36780        0.585507       -0.327365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50565054     iterations=     6 aa     0.645696E-02     2.21761        -1.01859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47403245     iterations=    15 aa     0.669047         1.72393         1.87393    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50565054     iterations=    12 aa     0.987405         2.23370        -1.42207    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56357608     iterations=    21 aa    -0.212019        0.869179        -1.13024    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.79148718     iterations=    13 aa      1.05495       -0.128383E-01    -1.46945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47403245     iterations=    13 aa    -0.203126         2.18913        -2.02490    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.79148718     iterations=    13 aa     0.371199        -2.36417        0.994824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56357608     iterations=    16 aa    -0.605084        0.588790       -0.814482E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23401647     iterations=     7 aa     0.678151         2.29588       -0.800316    
guidesymopt> BEST orientation guidesym value     -22.79148718     for aa      1.054951545       -0.1283826301E-01    -1.469453969     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3851123     RMS=    0.4841171082E-02
guidesymcheck> mean and sd:         0.1960212247        0.3159849580 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.1969740538        1.1969740538       -2.3176460623
guidesymcheck> mean and sd:         0.2014082533        0.3283758584 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.1969740538        2.3939481076       -2.3176460623
      58        1.3754326505        1.7820521805       -3.6938043105
guidesymcheck> suggest replacing atom       58 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68428 E=     -120.1551793352 steps=   57 RMS= 0.78931E-02                               t=     4121.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68429 E=     -121.2753789127 steps=   76 RMS= 0.51591E-02                               t=     4121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68430 E=    -121.275351444407     steps=   70 RMS= 0.58658E-02 Markov E=    -121.385112257208     t=     4121.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68431 E=    -120.536699762656     steps=   98 RMS= 0.79574E-02 Markov E=    -121.385112257208     t=     4122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68432 E=    -119.669015089448     steps=   80 RMS= 0.71998E-02 Markov E=    -121.385112257208     t=     4122.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68433 E=    -121.113165982381     steps=   70 RMS= 0.72690E-02 Markov E=    -121.385112257208     t=     4122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68434 E=    -121.065327256653     steps=   77 RMS= 0.50830E-02 Markov E=    -121.385112257208     t=     4122.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68435 E=    -121.239417328487     steps=  137 RMS= 0.76454E-02 Markov E=    -121.385112257208     t=     4122.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68436 E=    -120.849167680865     steps=   85 RMS= 0.63703E-02 Markov E=    -121.385112257208     t=     4122.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68437 E=    -120.836227109192     steps=   75 RMS= 0.68874E-02 Markov E=    -121.385112257208     t=     4122.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68438 E=    -120.334523576934     steps=   81 RMS= 0.76021E-02 Markov E=    -121.385112257208     t=     4122.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68439 E=    -121.461853542974     steps=   76 RMS= 0.71365E-02 Markov E=    -121.385112257208     t=     4122.4
guidesymopt> initial guidesym value for identity orientation=    -19.77126846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53974753    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53860330     iterations=    11 aa      2.44544        -1.08236        -1.20335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22337958     iterations=     6 aa     0.276607E-02     1.67093         2.09509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17181004     iterations=     7 aa     -1.27175       -0.254665E-01   -0.650773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19383952     iterations=     9 aa     0.700683        0.596043         1.82849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51797782     iterations=     7 aa    -0.351720        -2.28624        -2.09324    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57394240     iterations=    15 aa      2.39852        0.974178         1.03999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22399820     iterations=     9 aa     -1.04289         1.51098         1.89882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01800285     iterations=     8 aa    -0.780860        0.996279        -2.41040    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12480235     iterations=    12 aa     0.270575         1.39846       -0.286749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51797782     iterations=     9 aa     -1.25092        -1.05930         1.38621    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.75839762     iterations=    11 aa     -2.35399        0.565859        -1.07652    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.75839762     iterations=    15 aa     -1.20754        0.976000         2.95256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53860330     iterations=    12 aa      2.32835        -1.52900        -1.28894    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.75839762     iterations=     8 aa     0.950382        0.303358       -0.868425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57394240     iterations=    23 aa      2.01835        -1.13475        0.232927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17181004     iterations=     9 aa    -0.872223         1.47346        -2.36180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.75839762     iterations=    11 aa     0.280441        0.962811        0.929884    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59905785     iterations=    15 aa    -0.518744         2.05870       -0.739254    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.75839762     iterations=    15 aa     -1.29479        -1.75842        0.175919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38299583     iterations=    11 aa     0.181696        -2.38732         2.23971    
guidesymopt> BEST orientation guidesym value     -22.75839762     for aa     -2.353994056        0.5658594930        -1.076524262     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4618535     RMS=    0.7136529206E-02
guidesymcheck> mean and sd:         0.2067452214        0.3354769818 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.3027426759        1.3027426759       -3.5849105146
      58        1.5170607282        1.5170607282       -3.6631764338
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68440 E=     -120.1492342834 steps=   69 RMS= 0.63753E-02                               t=     4122.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68441 E=     -120.9731575927 steps=   50 RMS= 0.65266E-02                               t=     4122.5
guidesymcheck> mean and sd:         0.1977222775        0.3056304713 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68442 E=    -120.973209745385     steps=   74 RMS= 0.66461E-02 Markov E=    -121.461853542974     t=     4122.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68443 E=    -119.825900384607     steps=  101 RMS= 0.56096E-02 Markov E=    -121.461853542974     t=     4122.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68444 E=    -121.634264747796     steps=   94 RMS= 0.70979E-02 Markov E=    -121.461853542974     t=     4122.7
guidesymopt> initial guidesym value for identity orientation=    -19.97418043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26697823    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62654502     iterations=     9 aa    -0.195656         2.42538        0.771328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44307882     iterations=    15 aa    -0.757308E-01    0.856524       -0.944145    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68594265     iterations=    11 aa      2.54008         1.17324        0.145070E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68594265     iterations=    15 aa    -0.148466       -0.349278         1.51569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12864771     iterations=     6 aa      2.44101        -1.78186        0.787732    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62654502     iterations=    17 aa     0.129117         2.38656        0.648771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65189276     iterations=     9 aa    -0.951186       -0.422322         2.16358    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44307882     iterations=    11 aa     0.731407        0.825705        -2.43569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58035672     iterations=     9 aa     0.832187         1.68777       -0.833269    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20517422     iterations=     8 aa      1.89647       -0.828650        -1.19575    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68594265     iterations=    22 aa     -3.18661         1.10512        0.393349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62654502     iterations=    20 aa      2.43898        0.139774       -0.795150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63572650     iterations=     8 aa     -1.15556         1.69831       -0.296407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63572650     iterations=    20 aa     -1.75758         1.05508        0.243921    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76722705     iterations=     7 aa    -0.806796         1.47052        -1.38107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02138164     iterations=     6 aa     -2.36986        0.662610        -1.75797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62654502     iterations=    20 aa      1.96630        -2.24075        -1.32444    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.76722705     iterations=    12 aa     -1.31481        0.781613       -0.555451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19331738     iterations=    14 aa    -0.662990         1.29480        0.742906    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.74063683     iterations=    16 aa     -2.32512       -0.857609E-01   -0.831579    
guidesymopt> BEST orientation guidesym value     -22.74063683     for aa     -2.325120573       -0.8576086170E-01   -0.8315792861     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6342647     RMS=    0.7097934924E-02
guidesymcheck> mean and sd:         0.1831452508        0.2614502355 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.2147889348        1.2147889348       -3.3654697444
guidesymcheck> mean and sd:         0.1802769259        0.2637339605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.4247443158        2.6395332506       -3.3654697444
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68445 E=    -121.634123358846     steps=   96 RMS= 0.70436E-02 Markov E=    -121.634264747796     t=     4122.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68446 E=    -121.431949645692     steps=   91 RMS= 0.58731E-02 Markov E=    -121.634123358846     t=     4122.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68447 E=    -121.608286654112     steps=  100 RMS= 0.65558E-02 Markov E=    -121.634123358846     t=     4122.9
guidesymopt> initial guidesym value for identity orientation=    -19.94419500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.22168966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62552163     iterations=     8 aa      1.17110       -0.175597         1.07583    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38227238     iterations=    16 aa     -1.24326        0.189647       -0.889238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23695147     iterations=    15 aa     0.376120        -1.60031        0.217483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62552163     iterations=    15 aa     -1.64012        -2.24288         1.72774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37063031     iterations=    16 aa      2.25705         2.25601        0.976017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15776292     iterations=    25 aa     0.519472        -1.69088         1.21040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34850375     iterations=    13 aa      2.44546        -1.59097       -0.471618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43568245     iterations=    16 aa     -1.33963       -0.229631         1.63907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52238467     iterations=    10 aa    -0.594482       -0.553188       -0.100125    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.22168966     iterations=    12 aa    -0.108959         1.07931         1.61971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44766803     iterations=     7 aa      2.41568       -0.902006        -1.32555    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69969912     iterations=     9 aa    -0.566213        -2.28728        -2.28561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67055525     iterations=    16 aa      1.68239         2.48954         1.28737    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45563373     iterations=    14 aa    -0.439681         1.70315        0.199794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15776292     iterations=     7 aa      1.47814        -1.42078         1.88411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52238467     iterations=    13 aa      1.95627         1.28477       -0.220780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67055525     iterations=    25 aa      2.25220       -0.722754        0.441160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15776292     iterations=     7 aa      1.62904        0.389931        -1.30070    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31807871     iterations=     8 aa     -2.51268        -1.17201        0.224042    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15776292     iterations=     7 aa     -1.96652        0.326635        -1.78720    
guidesymopt> BEST orientation guidesym value     -23.22168966     for aa    -0.1089589959         1.079306126         1.619714817     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6082867     RMS=    0.6555806968E-02
guidesymcheck> mean and sd:         0.1737036886        0.3226439341 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.2861905668        1.2861905668       -3.4087072069
      39        1.3711800446        1.3711800446       -3.4818464573
guidesymcheck> suggest replacing atom       39 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68448 E=     -120.5326402537 steps=   63 RMS= 0.76104E-02                               t=     4123.0
guidesymcheck> suggest replacing atom       37 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68449 E=     -121.6084358644 steps=   28 RMS= 0.76073E-02                               t=     4123.0
guidesymcheck> mean and sd:         0.1769477731        0.3321409570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4567674413        1.4600797645       -3.6903616798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68450 E=    -120.324888246541     steps=  131 RMS= 0.67016E-02 Markov E=    -121.608286654112     t=     4123.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68451 E=    -121.350729945708     steps=   81 RMS= 0.68329E-02 Markov E=    -121.608286654112     t=     4123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68452 E=    -120.690498052821     steps=   60 RMS= 0.65753E-02 Markov E=    -121.608286654112     t=     4123.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68453 E=    -121.295971813383     steps=   89 RMS= 0.67416E-02 Markov E=    -121.608286654112     t=     4123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68454 E=    -120.387035086573     steps=   71 RMS= 0.65572E-02 Markov E=    -121.608286654112     t=     4123.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68455 E=    -121.675755975472     steps=   61 RMS= 0.67904E-02 Markov E=    -121.608286654112     t=     4123.3
guidesymopt> initial guidesym value for identity orientation=    -19.91527247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.99125887    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53200140     iterations=     8 aa     0.469396         2.21970        -1.25517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10204680     iterations=    14 aa     0.482479       -0.929338        -2.34605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41488930     iterations=     7 aa     0.824737         2.75274        0.383841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26292223     iterations=     7 aa    -0.401194E-01   -0.257843        -2.13424    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55945205     iterations=     6 aa      1.85974         1.38097       -0.199433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53200140     iterations=    22 aa     0.824446       -0.785416       -0.464232E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28508038     iterations=    15 aa    -0.353312E-01     2.24758       -0.542626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07769013     iterations=    10 aa    -0.975790        0.625940         1.73784    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55945205     iterations=    11 aa     -1.48588         2.25622         1.15812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53200140     iterations=    32 aa      2.24512         1.71553        -1.77793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44622350     iterations=    13 aa      2.42719       -0.382911        -1.17043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41488930     iterations=     8 aa    -0.134272         2.95611        0.493175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21036417     iterations=     9 aa    -0.987146         1.18315        -2.08053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48679459     iterations=     7 aa     -1.71599        -1.99715        -1.17252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51064219     iterations=    20 aa    -0.756481       -0.283315       -0.495554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51064219     iterations=    10 aa     -2.62888         1.77825         1.25609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90656377     iterations=    11 aa     0.519632E-01    0.946636        -2.66044    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55945205     iterations=    12 aa    -0.951598        0.750555E-01    -1.70660    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.99125887     iterations=     9 aa      1.07218       -0.427611E-01    -1.51357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60713650     iterations=    21 aa     -2.36795        -1.83822        -1.29369    
guidesymopt> BEST orientation guidesym value     -22.99125887     for aa     0.7536338169        0.6015606761       -0.2105909856     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6757560     RMS=    0.6790434148E-02
guidesymcheck> mean and sd:         0.1948288158        0.3341119245 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      37        1.2027646648        1.2027646648       -3.4623456160
      39        1.2589008693        1.2589008693       -3.5060444191
      13        1.2960561125        1.2960561125       -3.6942488635
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68456 E=     -121.6762893861 steps=   31 RMS= 0.63648E-02                               t=     4123.3
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68457 E=     -121.0397270708 steps=  113 RMS= 0.70291E-02                               t=     4123.4
guidesymcheck> mean and sd:         0.1908033335        0.3200921413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1903114226        2.4492122919       -2.5693052281
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68458 E=    -121.141068081921     steps=   68 RMS= 0.62158E-02 Markov E=    -121.675755975472     t=     4123.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68459 E=    -121.677080837679     steps=   64 RMS= 0.70726E-02 Markov E=    -121.675755975472     t=     4123.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68460 E=    -121.723610267839     steps=   69 RMS= 0.76854E-02 Markov E=    -121.677080837679     t=     4123.5
guidesymopt> initial guidesym value for identity orientation=    -19.97991453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71709643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.91717142     iterations=    13 aa     -2.36036        0.587655        -1.09582    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00450570     iterations=    14 aa      2.16987        -1.19985       -0.266149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57897116     iterations=    15 aa    -0.961305        0.759874        -2.76372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70328974     iterations=    18 aa     0.607282         2.02877         1.97258    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71709643     iterations=    18 aa    -0.758574        0.347833        0.572851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71709643     iterations=    19 aa      1.51966        -1.75640       -0.124897    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70328974     iterations=    10 aa    -0.111957E-01    -2.27176         2.38599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62360637     iterations=     9 aa      1.18176        -2.88249       -0.549554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71709643     iterations=    12 aa    -0.754608        -1.16243         3.13891    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.91717142     iterations=     9 aa     -2.35356        0.240988       -0.966483    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.91717142     iterations=    15 aa     0.185213         1.00075         1.08738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70328974     iterations=    13 aa      1.62643        0.173598        0.332944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63008026     iterations=    10 aa      1.21162       -0.116464         1.14187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63008026     iterations=    21 aa    -0.872336         1.83763       -0.490812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63008026     iterations=    13 aa     -2.10427        -1.09333         1.43107    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96738224     iterations=     9 aa     -1.41880         2.29865        0.550691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55326279     iterations=    13 aa      2.24506        -1.65285        -1.48625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63008026     iterations=     9 aa    -0.480962        -1.33295        -2.03557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57897116     iterations=    11 aa    -0.735551       -0.419388       -0.600096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55326279     iterations=    15 aa     -2.37690         1.50786         1.49898    
guidesymopt> BEST orientation guidesym value     -22.91717142     for aa     -2.353561101        0.2409878844       -0.9664828730     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7236103     RMS=    0.7685438833E-02
guidesymcheck> mean and sd:         0.1918252922        0.3073948428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.1725987367        1.1725987367       -3.5246721568
guidesymcheck> mean and sd:         0.2001745651        0.3334751887 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      37        1.2189088148        2.3055904932       -3.4959173901
      39        1.2492455426        2.4218442792       -3.5246721568
      13        1.2658326743        2.1670812520       -3.6824712592
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68461 E=     -121.7243628930 steps=   45 RMS= 0.71750E-02                               t=     4123.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68462 E=     -119.9865389520 steps=   72 RMS= 0.79235E-02                               t=     4123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68463 E=    -120.421253673194     steps=   71 RMS= 0.77220E-02 Markov E=    -121.723610267839     t=     4123.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68464 E=    -121.724432549419     steps=   74 RMS= 0.65711E-02 Markov E=    -121.723610267839     t=     4123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68465 E=    -120.557113092242     steps=   64 RMS= 0.78890E-02 Markov E=    -121.724432549419     t=     4123.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68466 E=    -121.724014195074     steps=   76 RMS= 0.77908E-02 Markov E=    -121.724432549419     t=     4123.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68467 E=    -120.447796836984     steps=   81 RMS= 0.59480E-02 Markov E=    -121.724014195074     t=     4123.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68468 E=    -120.785942252082     steps=   73 RMS= 0.71180E-02 Markov E=    -121.724014195074     t=     4123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68469 E=    -121.245400422865     steps=   71 RMS= 0.73985E-02 Markov E=    -121.724014195074     t=     4123.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68470 E=    -121.472984161976     steps=   95 RMS= 0.66871E-02 Markov E=    -121.724014195074     t=     4124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68471 E=    -121.623438309559     steps=   66 RMS= 0.69509E-02 Markov E=    -121.724014195074     t=     4124.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68472 E=    -121.350859587523     steps=  104 RMS= 0.60164E-02 Markov E=    -121.724014195074     t=     4124.1
guidesymopt> initial guidesym value for identity orientation=    -19.92575202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.10540792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39428861     iterations=    10 aa      1.54959        0.569141        0.419556    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34456628     iterations=     6 aa     -1.26391         1.35768        0.988489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19281409     iterations=     7 aa     0.263530       -0.681970       -0.320292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06468423     iterations=    10 aa      1.16925        -1.70844        0.799322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34377578     iterations=    11 aa    -0.798967         1.92867       -0.618289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81347400     iterations=    13 aa      1.38674        0.378497         1.01721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03343538     iterations=    11 aa    -0.353219        -1.93106        -1.10554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34377578     iterations=    11 aa     0.671579       -0.898760       -0.443722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34456628     iterations=     9 aa     -2.13300        0.440044         1.76424    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11427307     iterations=     6 aa     0.454878         1.93839        0.739341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59897996     iterations=     9 aa    -0.223796        -2.31254        -1.20493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80376529     iterations=     9 aa     -2.47452        -1.34509       -0.588017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50346345     iterations=    16 aa    -0.286739       -0.933384        0.496303    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.10540792     iterations=     9 aa    -0.817064         1.06582         2.55776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80376529     iterations=     8 aa      1.25218        -2.39835        0.358027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39428861     iterations=    14 aa     -1.32115       -0.822964        0.764920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40746043     iterations=    10 aa     -2.32930        -2.40741       -0.132150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93936495     iterations=    15 aa      1.46770        -2.21238       -0.716858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93936495     iterations=    12 aa      1.50812        -2.17609       -0.703685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40746043     iterations=    10 aa    -0.120830       -0.206034         1.18499    
guidesymopt> BEST orientation guidesym value     -23.10540792     for aa    -0.8170635267         1.065820289         2.557763684     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3508596     RMS=    0.6016403722E-02
guidesymcheck> mean and sd:         0.1619873659        0.2932940630 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.1326797207        1.1326797207       -3.6543113284
      39        1.1399422510        1.1399422510       -3.8075140356
guidesymcheck> suggest replacing atom       39 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68473 E=     -120.0338540982 steps=   90 RMS= 0.77015E-02                               t=     4124.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68474 E=     -121.3551207084 steps=   36 RMS= 0.59385E-02                               t=     4124.2
guidesymcheck> mean and sd:         0.1660586301        0.3091235173 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.2026690420        2.3353487627       -3.6472105055
      58        1.3452800767        1.3933785895       -3.3829521000
guidesymcheck> suggest replacing atom       58 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68475 E=     -119.9575681118 steps=   68 RMS= 0.53893E-02                               t=     4124.2
guidesymcheck> suggest replacing atom       37 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68476 E=     -119.8193419748 steps=   65 RMS= 0.56548E-02                               t=     4124.2
guidesymcheck> new minimum improves the energy from     -121.3508596     to     -121.3551207    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68477 E=    -120.176220586202     steps=   90 RMS= 0.58836E-02 Markov E=    -121.355120708371     t=     4124.3
guidesymopt> initial guidesym value for identity orientation=    -19.95650721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.37474228    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.37474228     iterations=     9 aa     -1.48647        -1.60104        0.297963E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40984432     iterations=    10 aa      2.72818         1.04418       -0.236925E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58395521     iterations=    11 aa      2.10780         1.01490         1.24227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52345270     iterations=    11 aa      2.34324         1.22291         1.10537    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.37474228     iterations=    19 aa    -0.265221         1.09645         1.84379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48400404     iterations=    13 aa      1.53366         1.53118       -0.246086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92952543     iterations=    15 aa    -0.526584         1.02004        -1.66828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35554624     iterations=    19 aa     -1.03679        -1.12842        -1.33458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58395521     iterations=     9 aa     -1.00453        -1.19923         2.59031    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.37474228     iterations=    21 aa     0.414251        0.881573        0.617917    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.37474228     iterations=    13 aa     0.375508        -2.35721        0.994459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35407729     iterations=    10 aa     -2.30587        0.587529        0.220991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30837286     iterations=    16 aa    -0.282884         2.60003        0.935130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48400404     iterations=    17 aa      1.10131       -0.876717         2.61117    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31027523     iterations=    13 aa     0.347720         2.06136         1.85695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91463589     iterations=     9 aa      2.47705       -0.195283       -0.233259E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35407729     iterations=    10 aa     -1.48397         1.89505       -0.405647    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35554624     iterations=    15 aa    -0.220783         1.73666        0.805323E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58395521     iterations=     9 aa      1.67282        -1.19707        0.107767E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48400404     iterations=    12 aa      1.52365        -2.89402        -1.52838    
guidesymopt> BEST orientation guidesym value     -23.37474228     for aa     -1.486468802        -1.601038675        0.2979632263E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3551207     RMS=    0.5883588198E-02
guidesymcheck> mean and sd:         0.1307375883        0.2588223958 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        0.9605551415        0.9605551415       -3.4913504153
      58        1.3445851008        1.3445851008       -3.3829521000
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68478 E=     -121.3709239402 steps=   88 RMS= 0.63520E-02                               t=     4124.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68479 E=     -121.3550203342 steps=   46 RMS= 0.76036E-02                               t=     4124.4
guidesymcheck> mean and sd:         0.1247195330        0.2332576925 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        0.8300240610        0.9107296687       -2.2680093857
      50        0.9269992737        0.9689593185       -3.8475576344
      52        0.9712123912        1.0045167986       -3.6289408747
guidesymcheck> suggest replacing atom       52 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68480 E=     -121.6387621887 steps=   92 RMS= 0.64626E-02                               t=     4124.5
guidesymcheck> suggest replacing atom       11 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68481 E=     -120.6990335911 steps=   60 RMS= 0.47565E-02                               t=     4124.5
guidesymcheck> new minimum improves the energy from     -121.3551207     to     -121.6387622    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68482 E=    -120.891753616417     steps=   65 RMS= 0.68441E-02 Markov E=    -121.638762188727     t=     4124.5
guidesymopt> initial guidesym value for identity orientation=    -20.02842578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31151872    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48002900     iterations=     9 aa      1.42700         2.14244        -1.15665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43315650     iterations=     8 aa     0.250903        -2.12576        -1.87545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42212999     iterations=     5 aa    -0.914793E-01     2.17584        -1.04430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27309531     iterations=     9 aa    -0.604665         2.45319        0.837185    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.67055649     iterations=    18 aa    -0.849950         2.94484        0.393585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18163550     iterations=     8 aa    -0.978848        0.537479        -1.56936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61894492     iterations=    15 aa      1.54482        -1.60497       -0.175271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43315650     iterations=    12 aa    -0.152244        -2.12775         2.37346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31151872     iterations=    12 aa     -1.17463         2.13734       -0.529352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29630466     iterations=     8 aa     -1.04997        0.999620        -2.00726    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.32273127     iterations=    11 aa     0.999234        -2.30164         1.22419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00125315     iterations=    15 aa      1.96750       -0.751971         1.58324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86832871     iterations=    21 aa     -1.98079        0.148764E-02    -1.70788    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43315650     iterations=    21 aa      1.43395         1.10872         1.12518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44404032     iterations=    12 aa     -2.36157       -0.372790         1.29589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67055649     iterations=     9 aa    -0.160880       -0.216237        0.896896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30590879     iterations=    18 aa      2.12125        -1.71095        -1.09932    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43315650     iterations=    23 aa      1.49621       -0.837698       -0.607782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43284996     iterations=    13 aa     0.382552        -1.07263         1.65376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06514031     iterations=     9 aa      1.50278        -2.19512       -0.657101    
guidesymopt> BEST orientation guidesym value     -22.32273127     for aa     0.9992339511        -2.301636372         1.224185515     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6387622     RMS=    0.6844090976E-02
guidesymcheck> mean and sd:         0.3029392824        0.5697423991 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        2.5853070586        2.5853070586       -3.6671621482
      39        2.8416811857        2.8416811857       -3.6287918267
guidesymcheck> suggest replacing atom       39 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68483 E=     -121.6370465425 steps=   55 RMS= 0.75883E-02                               t=     4124.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68484 E=     -120.1405722299 steps=  139 RMS= 0.54081E-02                               t=     4124.7
guidesymcheck> mean and sd:         0.2795714749        0.4988869366 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.8931361374        5.7348173231       -3.5597013618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68485 E=    -119.434597484583     steps=   76 RMS= 0.66188E-02 Markov E=    -121.638762188727     t=     4124.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68486 E=    -121.291427785917     steps=   70 RMS= 0.65989E-02 Markov E=    -121.638762188727     t=     4124.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68487 E=    -120.552121212291     steps=  123 RMS= 0.78571E-02 Markov E=    -121.638762188727     t=     4124.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68488 E=    -120.248751652092     steps=   98 RMS= 0.76671E-02 Markov E=    -121.638762188727     t=     4124.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68489 E=    -121.630203649946     steps=   75 RMS= 0.77861E-02 Markov E=    -121.638762188727     t=     4124.9
guidesymopt> initial guidesym value for identity orientation=    -20.07743964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70243687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24763377     iterations=    15 aa     0.428231       -0.662548       -0.920032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42247266     iterations=    13 aa     0.516444       -0.901042         2.67979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04370966     iterations=     7 aa    -0.229709        -1.90301       -0.175195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93880514     iterations=     8 aa     -1.75652        -1.11114        0.943922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38589439     iterations=    16 aa     0.922067       -0.627784        0.709782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68310668     iterations=    13 aa    -0.228925         1.79504       -0.454096E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59851452     iterations=    10 aa      1.36654         1.33732         1.38624    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.52536409     iterations=    21 aa      1.12422       -0.273834        -1.88063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61543938     iterations=     9 aa      2.42814       -0.146969        -1.14322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70243687     iterations=     9 aa    -0.255247        0.865938        -1.22735    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59851452     iterations=     9 aa      1.48944         1.09689         1.19713    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.52536409     iterations=    12 aa     0.485924        0.855715        0.471838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38589439     iterations=    17 aa     -2.31255       -0.112109         1.21040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21220858     iterations=    13 aa     -1.16125       -0.135938       -0.511032    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59851452     iterations=    25 aa    -0.704733         1.48786        -1.50554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59851452     iterations=    11 aa      1.69902       -0.224328E-01    0.257589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68310668     iterations=     9 aa     0.184691        -1.31946       -0.334077E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42247266     iterations=    14 aa      2.51510       -0.175184       -0.647321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00264223     iterations=     9 aa      1.72448         2.34801        0.173059    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92011613     iterations=     7 aa      1.01167         1.17077       -0.541296    
guidesymopt> BEST orientation guidesym value     -22.52536409     for aa     0.4859235115        0.8557145984        0.4718378522     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6302036     RMS=    0.7786127185E-02
guidesymcheck> mean and sd:         0.2175794293        0.3377053949 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.2845011468        1.2845011468       -3.6253100953
      42        1.3588264606        1.3588264606       -3.6297012841
guidesymcheck> suggest replacing atom       42 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68490 E=     -120.6328562604 steps=  122 RMS= 0.67756E-02                               t=     4125.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68491 E=     -120.6906189539 steps=  107 RMS= 0.66855E-02                               t=     4125.1
guidesymcheck> mean and sd:         0.2209651590        0.3475125095 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6703005188        2.7667314952       -3.1358420206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68492 E=    -120.720513525377     steps=   98 RMS= 0.78172E-02 Markov E=    -121.630203649946     t=     4125.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68493 E=    -121.698517890174     steps=   71 RMS= 0.66351E-02 Markov E=    -121.630203649946     t=     4125.2
guidesymopt> initial guidesym value for identity orientation=    -20.17876912    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69485021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81245974     iterations=    32 aa      1.40786        -1.73771       -0.201423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83168265     iterations=    11 aa      1.18547         1.60460        -1.07600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.25387699     iterations=    19 aa    -0.211823        0.163946        -2.13048    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83168265     iterations=     7 aa      1.09042       -0.883931         1.24056    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.25387699     iterations=    13 aa      2.71390        -1.24354       -0.245496    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.69485021     iterations=    18 aa     0.891509        0.439320       -0.612805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83168265     iterations=     8 aa     -2.43697       -0.235385         1.85031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.25387699     iterations=     7 aa     0.100465       -0.308855         2.93048    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.69485021     iterations=    15 aa      1.05934       -0.995711        -2.73556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81245974     iterations=     9 aa    -0.312389        0.901997       -0.986347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08314111     iterations=     8 aa     0.339341       -0.530285        -1.88030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42425876     iterations=    12 aa     0.705661        0.804499         2.49708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83168265     iterations=     6 aa      1.88448        0.331391         2.52680    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08314111     iterations=    11 aa     0.366737        0.517577         1.92305    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84211744     iterations=     8 aa    -0.703819E-01    -2.19933        -1.93657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81245974     iterations=    16 aa    -0.800835        -2.42717        -1.16210    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42425876     iterations=    20 aa    -0.867815         2.30516       -0.678537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34466342     iterations=    11 aa      2.39935        -1.05671       -0.883602    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46020630     iterations=    15 aa      1.65473         1.12408        0.207772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83168265     iterations=     7 aa    -0.227115         1.83173       -0.463896E-01
guidesymopt> BEST orientation guidesym value     -22.69485021     for aa      1.059338419       -0.9957113762        -2.735559797     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6985179     RMS=    0.6635142597E-02
guidesymcheck> mean and sd:         0.2330849921        0.4438700612 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.6173749671        2.6173749671       -3.5859136130
guidesymcheck> mean and sd:         0.2503981248        0.4837881510 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.8282460401        5.4456210072       -3.5859136130
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68494 E=    -120.612990731338     steps=  104 RMS= 0.68148E-02 Markov E=    -121.698517890174     t=     4125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68495 E=    -121.697907664530     steps=   62 RMS= 0.68867E-02 Markov E=    -121.698517890174     t=     4125.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68496 E=    -121.316016095161     steps=   92 RMS= 0.52230E-02 Markov E=    -121.697907664530     t=     4125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68497 E=    -121.697784047131     steps=   99 RMS= 0.58281E-02 Markov E=    -121.697907664530     t=     4125.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68498 E=    -121.064903886607     steps=   94 RMS= 0.70906E-02 Markov E=    -121.697784047131     t=     4125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68499 E=    -121.698201713330     steps=   91 RMS= 0.79563E-02 Markov E=    -121.697784047131     t=     4125.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68500 E=    -121.488839046552     steps=   75 RMS= 0.51912E-02 Markov E=    -121.698201713330     t=     4125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68501 E=    -121.488999208506     steps=   63 RMS= 0.70984E-02 Markov E=    -121.698201713330     t=     4125.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68502 E=    -121.580464989067     steps=   93 RMS= 0.63217E-02 Markov E=    -121.698201713330     t=     4125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68503 E=    -119.756796136364     steps=   74 RMS= 0.75303E-02 Markov E=    -121.698201713330     t=     4125.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68504 E=    -120.271495905654     steps=   85 RMS= 0.78906E-02 Markov E=    -121.698201713330     t=     4125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68505 E=    -121.398756796145     steps=   77 RMS= 0.55503E-02 Markov E=    -121.698201713330     t=     4125.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68506 E=    -120.774156568877     steps=  116 RMS= 0.67466E-02 Markov E=    -121.698201713330     t=     4125.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68507 E=    -121.695302061749     steps=  141 RMS= 0.79933E-02 Markov E=    -121.698201713330     t=     4126.0
guidesymopt> initial guidesym value for identity orientation=    -20.20702585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87475168    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.54146796     iterations=    16 aa    -0.814342        -2.04192        0.459694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87475168     iterations=    11 aa     0.586206        -2.22049       -0.641675    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73939787     iterations=     7 aa     0.579900        -1.18301        0.527469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.54146796     iterations=    12 aa      1.10310       -0.972675E-01    -1.59517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42978148     iterations=    14 aa     0.179980       -0.914058       -0.658040    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.54146796     iterations=    23 aa     -1.21582        -1.79663        0.215520    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40330890     iterations=    11 aa    -0.622462         2.41621       -0.753519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04906790     iterations=    13 aa    -0.211990       -0.107098        0.805511E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64403246     iterations=    10 aa     -1.10937       -0.870690E-01    -1.64751    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.54146796     iterations=    20 aa     0.276124        0.982609        0.931107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21853050     iterations=     9 aa    -0.770226E-01   -0.975985       -0.603473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87475168     iterations=    18 aa     0.656789         1.09439        -2.51976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40330890     iterations=    13 aa     -1.63060         1.72372       -0.297871    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47755265     iterations=    16 aa      2.34098        -1.15646       -0.900031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87475168     iterations=     7 aa     0.849888        -2.10051       -0.510141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73404636     iterations=    15 aa     -1.45954        0.595327E-01    0.232530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42978148     iterations=    12 aa      1.22345         2.16807        -1.06851    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.04906790     iterations=    14 aa    -0.803653E-01   -0.255242         1.66815    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73404636     iterations=    10 aa    -0.387061         1.73032        -1.82864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64403246     iterations=    20 aa      1.99351        0.992696       -0.589507    
guidesymopt> BEST orientation guidesym value     -22.54146796     for aa    -0.8143419519        -2.041922707        0.4596940654     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6953021     RMS=    0.7993251070E-02
guidesymcheck> mean and sd:         0.2778641564        0.5010732661 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.7670040516        2.7670040516       -3.5801316891
guidesymcheck> mean and sd:         0.2582427281        0.4614610588 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        2.5673749525        5.3343790041       -3.5801316891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68508 E=    -121.697945135085     steps=   53 RMS= 0.72445E-02 Markov E=    -121.695302061749     t=     4126.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68509 E=    -120.812080834524     steps=  121 RMS= 0.59288E-02 Markov E=    -121.697945135085     t=     4126.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68510 E=    -121.582935150156     steps=   66 RMS= 0.74455E-02 Markov E=    -121.697945135085     t=     4126.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68511 E=    -119.891094702870     steps=   76 RMS= 0.76799E-02 Markov E=    -121.697945135085     t=     4126.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68512 E=    -121.238497334336     steps=   74 RMS= 0.52455E-02 Markov E=    -121.697945135085     t=     4126.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68513 E=    -120.338259197047     steps=   63 RMS= 0.67819E-02 Markov E=    -121.697945135085     t=     4126.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68514 E=    -119.881831166116     steps=  111 RMS= 0.76973E-02 Markov E=    -121.697945135085     t=     4126.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68515 E=    -121.099065817881     steps=   63 RMS= 0.75686E-02 Markov E=    -121.697945135085     t=     4126.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68516 E=    -121.611148184190     steps=   97 RMS= 0.77269E-02 Markov E=    -121.697945135085     t=     4126.4
guidesymopt> initial guidesym value for identity orientation=    -20.17579210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51127024    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.58697609     iterations=    16 aa    -0.535569         1.11279         2.22063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46987706     iterations=    16 aa      1.55811         1.75519        0.609223E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91331783     iterations=     7 aa     -1.32685        0.658797       -0.424687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91331783     iterations=    14 aa    -0.168315         1.85156        -1.97630    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.58697609     iterations=     9 aa     0.476121        0.853025        0.501733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61953348     iterations=    17 aa    -0.971774       -0.148745         1.37416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35648874     iterations=    18 aa     -2.06443        0.975523        0.664867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07141093     iterations=    12 aa    -0.122149E-01   -0.336512         2.37905    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36023181     iterations=    20 aa    -0.610898        -1.16833         1.14860    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61953348     iterations=    15 aa    -0.918789E-02     1.04893        -1.79321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79463604     iterations=    18 aa     -1.25085         1.46303        0.760065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03229885     iterations=     7 aa    -0.662636         2.37787        -1.56684    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.58697609     iterations=    11 aa     -1.86305         2.15187        -1.48776    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00464582     iterations=    16 aa      1.11869        0.141681        -2.76915    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.58697609     iterations=    30 aa    -0.337770        -2.24218        0.702319    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35648874     iterations=    11 aa     -2.23783        0.658802        0.821809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30038704     iterations=     7 aa     0.821292        0.491065E-01     1.07667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35648874     iterations=    12 aa     0.319298       -0.891619       -0.327520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31900500     iterations=    15 aa      1.49189       -0.892961        0.619998    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06732805     iterations=     5 aa    -0.299360        -1.84036        -1.72292    
guidesymopt> BEST orientation guidesym value     -23.58697609     for aa     -1.863047362         2.151869656        -1.487760502     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6111482     RMS=    0.7726937097E-02
guidesymcheck> mean and sd:         0.1200796749        0.2603216272 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.1735594385        1.1735594385       -3.6694752714
      37        1.2599142265        1.2599142265       -3.7009881020
guidesymcheck> suggest replacing atom       37 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68517 E=     -121.6116686470 steps=   23 RMS= 0.54376E-02                               t=     4126.5
guidesymcheck> suggest replacing atom       13 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68518 E=     -120.2950916786 steps=  119 RMS= 0.75867E-02                               t=     4126.5
guidesymcheck> mean and sd:         0.1214990634        0.2711294532 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.1359652894        1.1478924798       -3.1355413206
      37        1.1758054546        2.4357196811       -3.6947300287
      42        1.3268367598        1.8273885369       -3.5753614249
guidesymcheck> suggest replacing atom       42 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68519 E=     -119.4176075925 steps=   56 RMS= 0.65281E-02                               t=     4126.6
guidesymcheck> suggest replacing atom       39 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68520 E=     -119.9150832401 steps=   72 RMS= 0.62014E-02                               t=     4126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68521 E=    -119.665477928420     steps=   74 RMS= 0.77044E-02 Markov E=    -121.611148184190     t=     4126.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68522 E=    -121.659503336485     steps=   68 RMS= 0.78747E-02 Markov E=    -121.611148184190     t=     4126.7
guidesymopt> initial guidesym value for identity orientation=    -20.21917085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88377309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88377309     iterations=    17 aa      1.15294         2.76906        0.224354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27988074     iterations=    18 aa    -0.745295         2.34895         1.62525    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.86909174     iterations=    10 aa    -0.620788         1.10141         2.34284    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54870836     iterations=    13 aa      1.41050       -0.947074       -0.532044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43217673     iterations=    23 aa    -0.980829       -0.354971         1.65273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53965644     iterations=    10 aa     0.259633E-01     1.86411       -0.193305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89597071     iterations=     8 aa      1.28150        -2.66887        0.419557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32549122     iterations=    13 aa      1.81607         2.41097        -1.26298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27988074     iterations=     8 aa     -1.00093       -0.626373        0.142643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39759400     iterations=    19 aa    -0.450580       -0.748356        0.722830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54870836     iterations=    12 aa     -1.34050        0.624084       -0.321569    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.86909174     iterations=    12 aa     0.202527        0.991683         1.07524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43217673     iterations=    11 aa      1.47442        -1.69392       -0.332166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39759400     iterations=    12 aa     -2.26627         2.00151         1.34561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32549122     iterations=    11 aa     0.757656       -0.271871        0.252441    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88377309     iterations=     8 aa     -1.10977        -3.06348       -0.253718    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10370694     iterations=    12 aa     0.518692         1.25339       -0.688266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29191076     iterations=     9 aa    -0.116222         1.28947        -1.07640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28600016     iterations=    13 aa    -0.272239         2.12749         1.14901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39759400     iterations=    22 aa     0.656566        -1.05130         2.71747    
guidesymopt> BEST orientation guidesym value     -23.86909174     for aa     0.2025265295        0.9916827422         1.075241102     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6595033     RMS=    0.7874729437E-02
guidesymcheck> mean and sd:         0.1052067861        0.2691197687 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      42        1.1340849529        1.1340849529       -3.8376315396
      64        1.2160695111        1.2160695111       -3.8195521140
      51        1.2660487075        1.2660487075       -3.1886326343
guidesymcheck> suggest replacing atom       51 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68523 E=     -121.3069350311 steps=   60 RMS= 0.68265E-02                               t=     4126.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68524 E=     -119.9170914732 steps=   84 RMS= 0.53171E-02                               t=     4126.8
guidesymcheck> mean and sd:         0.1072991200        0.2713486253 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      23        0.9609904372        1.6327557225       -3.3023091830
      64        1.1340849529        2.3501544640       -2.9483630810
      15        1.1559523839        1.1707961671       -3.0837930356
       5        1.1766347963        1.1866943635       -2.9666346480
guidesymcheck> suggest replacing atom        5 with missing image for atom       23
guidesymcheck> suggest replacing atom       15 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68525 E=     -120.1972409769 steps=   70 RMS= 0.65715E-02                               t=     4126.9
guidesymcheck> suggest replacing atom       23 with missing image for atom        5
guidesymcheck> suggest replacing atom       64 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68526 E=     -121.6599394428 steps=   31 RMS= 0.68661E-02                               t=     4126.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68527 E=    -121.659907526855     steps=   53 RMS= 0.67738E-02 Markov E=    -121.659503336485     t=     4126.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68528 E=    -121.580919145436     steps=   73 RMS= 0.76570E-02 Markov E=    -121.659907526855     t=     4126.9
guidesymopt> initial guidesym value for identity orientation=    -20.11186512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35199790    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74514787     iterations=    17 aa      1.53383        0.916451         1.12480    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.49107241     iterations=     9 aa     -2.13442       -0.655655       -0.550448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20612843     iterations=    11 aa     -1.07446        0.599766        0.752907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42594526     iterations=     8 aa     0.232660E-01    -1.04411       -0.951150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97691644     iterations=     8 aa    -0.231913       -0.155953        0.612215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21381405     iterations=     8 aa     0.647406        -2.03618        -1.96476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74514787     iterations=    20 aa     -1.04831        -1.47045         1.80853    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28477728     iterations=    10 aa     0.178741       -0.124039       -0.815160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95682860     iterations=     6 aa    -0.112071         1.90823         1.61343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51330697     iterations=     7 aa    -0.676731        0.626005       -0.346418    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.49107241     iterations=    14 aa     -1.59475        -1.48395       -0.450603E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.49107241     iterations=    13 aa    -0.430330         1.11337         2.08428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77794184     iterations=     7 aa     0.281197         1.85679       -0.391848    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21381405     iterations=    14 aa     -1.11214         1.33073        -1.56957    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42594526     iterations=     8 aa      1.28819        0.559608         2.54505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77794184     iterations=     6 aa     -2.09129        0.632612         1.48399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42594526     iterations=     8 aa      1.05104       -0.300706         1.36024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07571957     iterations=    10 aa     0.535179        -1.40291         1.46529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42594526     iterations=    12 aa    -0.889337         1.95052       -0.135572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51330697     iterations=    17 aa      2.29850        0.608446        0.856873    
guidesymopt> BEST orientation guidesym value     -23.49107241     for aa    -0.4303295602         1.113373473         2.084275664     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5809191     RMS=    0.7656973372E-02
guidesymcheck> mean and sd:         0.1429426455        0.3277421499 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      39        1.1632316351        1.1632316351       -3.6353337134
      51        1.2146394932        1.2146394932       -3.0633859647
      37        1.2451673906        1.2451673906       -3.6957964765
      42        1.2652515133        1.2652515133       -3.6411258154
guidesymcheck> suggest replacing atom       42 with missing image for atom       39
guidesymcheck> suggest replacing atom       37 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68529 E=     -121.5805140434 steps=   93 RMS= 0.67623E-02                               t=     4127.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       42
guidesymcheck> suggest replacing atom       51 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68530 E=     -119.6520211614 steps=  109 RMS= 0.65447E-02                               t=     4127.1
guidesymcheck> mean and sd:         0.1543583841        0.3547497635 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      37        1.2512553560        2.4964227466       -3.7448020328
      23        1.3297826174        2.4196836289       -3.8278443808
       5        1.3412380663        1.3654347531       -3.2313859777
guidesymcheck> suggest replacing atom        5 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68531 E=     -121.3157288713 steps=   65 RMS= 0.68240E-02                               t=     4127.1
guidesymcheck> suggest replacing atom       37 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68532 E=     -120.2613198715 steps=   96 RMS= 0.43976E-02                               t=     4127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68533 E=    -120.922713245162     steps=   91 RMS= 0.71828E-02 Markov E=    -121.580919145436     t=     4127.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68534 E=    -121.581076492314     steps=   63 RMS= 0.69046E-02 Markov E=    -121.580919145436     t=     4127.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68535 E=    -121.190125250480     steps=   80 RMS= 0.37739E-02 Markov E=    -121.581076492314     t=     4127.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68536 E=    -121.169047791352     steps=   78 RMS= 0.77203E-02 Markov E=    -121.581076492314     t=     4127.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68537 E=    -120.809692665755     steps=   65 RMS= 0.73252E-02 Markov E=    -121.581076492314     t=     4127.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68538 E=    -121.206601498418     steps=   86 RMS= 0.41432E-02 Markov E=    -121.581076492314     t=     4127.4
guidesymopt> initial guidesym value for identity orientation=    -19.90972099    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72412592    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.99823158     iterations=    14 aa     -1.58220        -1.48408       -0.478083E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16703056     iterations=    15 aa     -1.87910       -0.903549        -1.57941    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16703056     iterations=     7 aa    -0.374585         1.34538        0.404663    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72412592     iterations=     7 aa    -0.860178       -0.543905       -0.836725    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.99823158     iterations=    23 aa     -1.64707         2.45825        -1.53175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69273670     iterations=    10 aa      1.70905        0.258588        0.504106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73351181     iterations=     6 aa    -0.220831        -1.28336       -0.542743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46452427     iterations=     9 aa     0.405120        -2.44798       -0.640689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17020383     iterations=    15 aa     -2.71561        0.974356        0.234816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05866013     iterations=    15 aa    -0.403568        -2.15235       -0.765169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69273670     iterations=     7 aa    -0.172477        -2.25097        -1.96539    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73351181     iterations=    10 aa     -1.85228        0.943685         1.26615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83033709     iterations=     8 aa    -0.221676       -0.727884E-01   -0.640577E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12523116     iterations=    10 aa    -0.157173        0.826113       -0.403049    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26763447     iterations=    15 aa     0.164536         2.38044       -0.979215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69273670     iterations=     9 aa      1.40526        -1.03950       -0.662963    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26763447     iterations=    15 aa     0.665566       -0.682185       -0.144676    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.99823158     iterations=    14 aa     0.717191        0.657714       -0.973949E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.99823158     iterations=    17 aa     -2.23348       -0.357223       -0.710805    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05496343     iterations=     8 aa      1.72257       -0.438585        -1.12908    
guidesymopt> BEST orientation guidesym value     -22.99823158     for aa     0.7171909032        0.6577141778       -0.9739491694E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2066015     RMS=    0.4143241845E-02
guidesymcheck> mean and sd:         0.1841523778        0.3563743177 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.3457317479        1.3457317479       -4.0452264826
      42        1.4099820570        1.4099820570       -3.6904223654
guidesymcheck> suggest replacing atom       42 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68539 E=     -120.1911029644 steps=   86 RMS= 0.61607E-02                               t=     4127.5
guidesymcheck> suggest replacing atom       50 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68540 E=     -121.6600601075 steps=  173 RMS= 0.58221E-02                               t=     4127.6
guidesymcheck> mean and sd:         0.2034711703        0.4505369855 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        2.6901179939        3.6770260166       -3.9563471979
guidesymcheck> new minimum improves the energy from     -121.2066015     to     -121.6600601    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68541 E=    -121.382361930954     steps=   62 RMS= 0.70460E-02 Markov E=    -121.660060107503     t=     4127.7
guidesymopt> initial guidesym value for identity orientation=    -20.04478820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.58460271    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48164864     iterations=     9 aa     -1.40261        -2.21335        -1.58870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58177485     iterations=    13 aa     0.954962E-01     2.12862        -1.07695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66906113     iterations=    14 aa    -0.855972       -0.149172         1.66008    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07223751     iterations=    13 aa     0.424342         1.38231        -1.31927    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57910467     iterations=     8 aa     0.161486        -2.34477       -0.467620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66906113     iterations=    10 aa      1.26957        -2.03150       -0.291242    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.58460271     iterations=    11 aa      2.09326        -1.91680         1.45721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66906113     iterations=    17 aa    -0.411417        0.659759       -0.584447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24329542     iterations=    11 aa     0.495623E-01   -0.128798       -0.810211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83012228     iterations=     9 aa    -0.287270        0.912469E-01    -1.53567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78752849     iterations=    14 aa     -1.41146        0.294701        0.150906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83012228     iterations=     7 aa    -0.126230E-01   -0.331334         2.11888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20054135     iterations=     7 aa      1.86287        -1.63552        -1.79585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53921074     iterations=     9 aa      1.55758         1.52823       -0.231856    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41864262     iterations=     6 aa    -0.318510        -1.77080       -0.330281    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.58460271     iterations=    13 aa    -0.554826         1.10010         2.28305    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04858166     iterations=     9 aa      2.04079        -1.43104        -1.11012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83012228     iterations=    10 aa     0.744215        -3.08661       -0.423829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53921074     iterations=    10 aa    -0.162142         2.26788        0.736385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99466241     iterations=     8 aa    -0.897295        0.476953        -1.28288    
guidesymopt> BEST orientation guidesym value     -23.58460271     for aa     0.6385249539        0.7038244352        0.1073941301     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6600601     RMS=    0.7046011942E-02
guidesymcheck> mean and sd:         0.1362595797        0.2986711545 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.1181569316        1.1181569316       -3.6328058244
      55        1.1529470293        1.1529470293       -3.9343957347
      50        1.2499462557        1.2499462557       -3.3353770702
guidesymcheck> suggest replacing atom       50 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68542 E=     -120.5980893994 steps=   90 RMS= 0.74671E-02                               t=     4127.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68543 E=     -120.3668777355 steps=   69 RMS= 0.77291E-02                               t=     4127.8
guidesymcheck> mean and sd:         0.1514918731        0.3353451473 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3005277994        1.3197789251       -3.4265986329
      50        1.3273033398        2.5772495955       -3.4482095180
guidesymcheck> suggest replacing atom       50 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68544 E=     -120.5966399463 steps=   65 RMS= 0.72366E-02                               t=     4127.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68545 E=     -120.9424550986 steps=  105 RMS= 0.58193E-02                               t=     4127.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68546 E=    -119.723807580928     steps=   84 RMS= 0.71714E-02 Markov E=    -121.660060107503     t=     4128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68547 E=    -120.496663182970     steps=   80 RMS= 0.69404E-02 Markov E=    -121.660060107503     t=     4128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68548 E=    -121.660200188557     steps=   48 RMS= 0.75386E-02 Markov E=    -121.660060107503     t=     4128.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68549 E=    -121.660224407120     steps=   54 RMS= 0.65549E-02 Markov E=    -121.660200188557     t=     4128.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68550 E=    -121.660011283707     steps=   70 RMS= 0.73877E-02 Markov E=    -121.660224407120     t=     4128.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68551 E=    -120.620948734005     steps=   49 RMS= 0.78335E-02 Markov E=    -121.660011283707     t=     4128.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68552 E=    -120.915545979070     steps=   92 RMS= 0.63819E-02 Markov E=    -121.660011283707     t=     4128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68553 E=    -121.660501008879     steps=   53 RMS= 0.60862E-02 Markov E=    -121.660011283707     t=     4128.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68554 E=    -121.556333488918     steps=   59 RMS= 0.65303E-02 Markov E=    -121.660501008879     t=     4128.2
guidesymopt> initial guidesym value for identity orientation=    -19.89931825    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52855783    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.86170886     iterations=    18 aa     0.876760        0.413899       -0.635610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21029779     iterations=    14 aa     0.211146        0.109132         1.41554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36670560     iterations=    14 aa     -2.36098        0.244329         1.00808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31653987     iterations=    13 aa    -0.182114        -2.55161       -0.844297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93914790     iterations=    12 aa      1.30737        -2.55817        0.362747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43651265     iterations=    25 aa     -1.12905        0.226408        0.868487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19302427     iterations=     7 aa      1.52782         1.10820       -0.201435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94585868     iterations=    11 aa      1.65632       -0.209603       -0.962313    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.86170886     iterations=    16 aa      1.07242       -0.103384        -1.61376    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.86170886     iterations=     8 aa      1.16650        -2.28571         1.25784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89888473     iterations=     8 aa      2.34296        -1.10432       -0.345365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22965062     iterations=     7 aa      1.05900        -1.67565        -1.80307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94585868     iterations=    11 aa     -1.20470         1.72165        -2.11383    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.86170886     iterations=    17 aa     0.725584        0.617284       -0.149116    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43651265     iterations=    13 aa     0.693695        -1.98381       -0.681021    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43651265     iterations=     7 aa      2.16587        0.647229         1.16076    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.86170886     iterations=    16 aa     0.953830        0.270200       -0.938515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27253995     iterations=    15 aa    -0.640009       -0.708101         1.00340    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27253995     iterations=    10 aa      1.73246         1.46264        0.439179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29150506     iterations=    17 aa    -0.497631       -0.691745       -0.975940E-02
guidesymopt> BEST orientation guidesym value     -23.86170886     for aa      1.166501724        -2.285711443         1.257836737     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5563335     RMS=    0.6530324049E-02
guidesymcheck> mean and sd:         0.1082637209        0.2972263943 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      50        1.0928499193        1.0928499193       -3.6273469307
      33        1.1255070353        1.1255070353       -3.7587217446
      23        1.1932969480        1.1932969480       -2.9855060185
      51        1.4267036863        1.4267036863       -3.8163592038
guidesymcheck> suggest replacing atom       51 with missing image for atom       50
guidesymcheck> suggest replacing atom       23 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68555 E=     -121.2240237855 steps=   93 RMS= 0.52466E-02                               t=     4128.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       51
guidesymcheck> suggest replacing atom       33 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68556 E=     -120.5914197555 steps=  103 RMS= 0.53112E-02                               t=     4128.4
guidesymcheck> mean and sd:         0.0978004832        0.2636651891 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       5        1.0799696781        1.1041317930       -3.3435879932
      51        1.1599391995        2.5866428858       -2.4282884238
      50        1.2678780531        2.3607279724       -3.6052284213
guidesymcheck> suggest replacing atom       50 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68557 E=     -121.3493670790 steps=  119 RMS= 0.66500E-02                               t=     4128.5
guidesymcheck> suggest replacing atom        5 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68558 E=     -121.5964356039 steps=   74 RMS= 0.78797E-02                               t=     4128.5
guidesymcheck> new minimum improves the energy from     -121.5563335     to     -121.5964356    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68559 E=    -121.270263915373     steps=   73 RMS= 0.43908E-02 Markov E=    -121.596435603923     t=     4128.5
guidesymopt> initial guidesym value for identity orientation=    -20.23848113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50875370    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22427154     iterations=    10 aa     0.130579        -2.05161         2.10412    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47164392     iterations=    12 aa    -0.730916       -0.592553       -0.380992    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56283579     iterations=    10 aa    -0.748016         2.62064         1.04803    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42589731     iterations=    13 aa      1.21408        -1.90181       -0.353564    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56283579     iterations=    22 aa      2.15581         1.00896       -0.134710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47164392     iterations=    10 aa      2.12076        0.806334       -0.572568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34752994     iterations=    10 aa      2.24666       -0.807181        0.749052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22427154     iterations=     8 aa      1.51190       -0.801321        -1.05414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47164392     iterations=    13 aa     -2.57429         1.44427         1.46747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22427154     iterations=     9 aa     -1.52290       -0.219101       -0.953072E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74912486     iterations=     5 aa      2.74202        0.909199       -0.226907E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72214201     iterations=    15 aa    -0.967423         1.58445        0.626945    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77946461     iterations=     6 aa     -1.84627         1.12482        -2.16928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95418889     iterations=     8 aa     -2.92874        0.161318       -0.587984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72214201     iterations=    17 aa     0.950542        -1.04406         1.06770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56283579     iterations=    26 aa      2.20276       -0.470730         3.97132    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.84620584     iterations=     9 aa     0.231654        -2.35365        0.947313    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72214201     iterations=    12 aa    -0.245730         1.79437        0.466491E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56283579     iterations=    19 aa    -0.644493       -0.413149       -0.165726E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.84620584     iterations=    12 aa      1.09892       -0.623628        -2.34885    
guidesymopt> BEST orientation guidesym value     -23.84620584     for aa      1.098919260       -0.6236278684        -2.348850184     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5964356     RMS=    0.4390779769E-02
guidesymcheck> mean and sd:         0.0872578653        0.1897239193 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        0.7480040726        0.7480040726       -3.4466937691
       5        0.9698999570        0.9698999570       -3.3192504011
guidesymcheck> suggest replacing atom        5 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68560 E=     -121.0043617817 steps=   62 RMS= 0.76951E-02                               t=     4128.6
guidesymcheck> suggest replacing atom       42 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68561 E=     -121.5966043050 steps=   35 RMS= 0.54691E-02                               t=     4128.6
guidesymcheck> mean and sd:         0.0849712278        0.1851009005 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.0335370099        1.0626363622       -3.6009027738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68562 E=    -120.916347536645     steps=  112 RMS= 0.48858E-02 Markov E=    -121.596435603923     t=     4128.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68563 E=    -121.832303148083     steps=   58 RMS= 0.78725E-02 Markov E=    -121.596435603923     t=     4128.7
guidesymopt> initial guidesym value for identity orientation=    -20.12631276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.35785142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80465213     iterations=    11 aa    -0.279133        0.181794E-01    -1.05011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82939270     iterations=    22 aa     0.999812         1.56893       -0.243431    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46664604     iterations=     8 aa     0.233861        0.954244        -2.05568    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.35785142     iterations=    12 aa     -2.16285       -0.587520       -0.583723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49284678     iterations=    14 aa     -1.09583         1.66519       -0.297102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79428383     iterations=    10 aa      2.27508        -2.02544        0.404377    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.35785142     iterations=    15 aa     -1.86082        -1.15702       -0.262132    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11154161     iterations=     9 aa      1.62110        0.113194       -0.179476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80465213     iterations=    14 aa      1.69594        -2.57419       -0.410982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77703127     iterations=    13 aa    -0.845688        -1.71537         2.18515    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.35785142     iterations=    13 aa    -0.151531        -2.29244        0.788642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43029817     iterations=    18 aa     0.320851E-01    0.965319        -1.26505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49284678     iterations=    30 aa     0.222490         2.17099        -1.13236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79428383     iterations=     9 aa     -2.91846       -0.499764       -0.325618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43029817     iterations=    13 aa    -0.867280        -2.31984        -1.00667    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97222349     iterations=    11 aa    -0.362790E-01     1.87818         1.64834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80465213     iterations=     6 aa      2.69808        0.995693       -0.422955E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80465213     iterations=    11 aa    -0.281679        0.546015E-01    -1.30124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46664604     iterations=     9 aa      1.32213        -1.94441       -0.258605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80465213     iterations=     9 aa      2.63083        -1.37377       -0.322884    
guidesymopt> BEST orientation guidesym value     -23.35785142     for aa     -2.162845583       -0.5875199305       -0.5837228771     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8323031     RMS=    0.7872510109E-02
guidesymcheck> mean and sd:         0.1447798161        0.2833662768 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.2492016792        1.2492016792       -3.2862242396
      39        1.2583589471        1.2583589471       -3.2870226161
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68564 E=     -120.5784636102 steps=   62 RMS= 0.55456E-02                               t=     4128.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68565 E=     -121.8331336254 steps=   26 RMS= 0.62801E-02                               t=     4128.8
guidesymcheck> mean and sd:         0.1423719676        0.2734018063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.0404506003        2.2896522796       -3.2873547708
      53        1.2685502369        1.2926673610       -3.7045173647
guidesymcheck> suggest replacing atom       53 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68566 E=     -119.4593731253 steps=   51 RMS= 0.71846E-02                               t=     4128.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68567 E=     -121.8335258784 steps=   25 RMS= 0.60791E-02                               t=     4128.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68568 E=    -121.833244209829     steps=   59 RMS= 0.56525E-02 Markov E=    -121.832303148083     t=     4128.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68569 E=    -121.832716799308     steps=   55 RMS= 0.75037E-02 Markov E=    -121.833244209829     t=     4128.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68570 E=    -121.833485379005     steps=   50 RMS= 0.49594E-02 Markov E=    -121.832716799308     t=     4129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68571 E=    -121.397524171550     steps=   60 RMS= 0.74124E-02 Markov E=    -121.833485379005     t=     4129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68572 E=    -121.832788262581     steps=   52 RMS= 0.68562E-02 Markov E=    -121.833485379005     t=     4129.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68573 E=    -121.833344882109     steps=   75 RMS= 0.57949E-02 Markov E=    -121.832788262581     t=     4129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68574 E=    -121.408435895390     steps=   97 RMS= 0.78566E-02 Markov E=    -121.833344882109     t=     4129.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68575 E=    -121.832229489392     steps=   54 RMS= 0.77882E-02 Markov E=    -121.833344882109     t=     4129.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68576 E=    -120.582591662832     steps=   74 RMS= 0.67952E-02 Markov E=    -121.832229489392     t=     4129.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68577 E=    -121.437125091560     steps=   90 RMS= 0.41800E-02 Markov E=    -121.832229489392     t=     4129.2
guidesymopt> initial guidesym value for identity orientation=    -20.25594592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.51232461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52713486     iterations=     7 aa     0.768085       -0.390653        0.235410    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.51232461     iterations=    20 aa     -2.33960        0.106704       -0.897464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29244570     iterations=    10 aa     0.762831       -0.267429       -0.717469    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23479854     iterations=    10 aa     -1.31872         1.88781        -1.37961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78404877     iterations=     9 aa      1.01006         1.97435        0.160306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19037537     iterations=     6 aa    -0.245526E-01     1.15923        0.676669E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78404877     iterations=     8 aa     0.980138         1.99054        0.177216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23479854     iterations=     7 aa     0.638543         1.14289         1.53006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50060771     iterations=     7 aa    -0.809185        0.131707        -1.52594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78404877     iterations=    11 aa     -3.08385        0.706235         1.46381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20428548     iterations=     9 aa      2.66392       -0.918667        0.437191    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20428548     iterations=     8 aa     0.305129        -2.71763       -0.182737    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13188492     iterations=     9 aa     0.483096        -1.28408        0.490069    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.51232461     iterations=    22 aa     -2.31752       -0.426650E-01   -0.834379    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.51232461     iterations=    13 aa    -0.925290        -2.00879        0.400065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28954093     iterations=    14 aa     0.130368E-01    0.736807        0.892931E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84920808     iterations=    21 aa      1.15646        -2.08913       -0.363939    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20428548     iterations=     8 aa    -0.457711        -2.73482       -0.332907    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.51232461     iterations=     7 aa     -2.28260         1.15051        -1.26080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92652000     iterations=    14 aa    -0.136275         1.80270        -1.91254    
guidesymopt> BEST orientation guidesym value     -23.51232461     for aa     -2.339604154        0.1067038262       -0.8974642825     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4371251     RMS=    0.4180009993E-02
guidesymcheck> mean and sd:         0.1446785407        0.2693099536 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       5        1.1067161350        1.1067161350       -3.6686221944
      53        1.1484052956        1.1484052956       -3.4623837877
      13        1.1622750687        1.1622750687       -3.3818033629
guidesymcheck> suggest replacing atom       13 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68578 E=     -120.4345914336 steps=  106 RMS= 0.72150E-02                               t=     4129.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68579 E=     -121.0459683983 steps=   91 RMS= 0.73609E-02                               t=     4129.4
guidesymcheck> mean and sd:         0.1363351286        0.2521152502 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.0155191337        2.1639244292       -2.4510674890
      39        1.3311395978        1.3450344806       -3.3711896961
guidesymcheck> suggest replacing atom       39 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68580 E=     -120.4257046492 steps=   81 RMS= 0.50829E-02                               t=     4129.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68581 E=     -121.4361723381 steps=   37 RMS= 0.66439E-02                               t=     4129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68582 E=    -121.437139341441     steps=   62 RMS= 0.41813E-02 Markov E=    -121.437125091560     t=     4129.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68583 E=    -121.227989993872     steps=  156 RMS= 0.75801E-02 Markov E=    -121.437139341441     t=     4129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68584 E=    -120.067894202304     steps=   81 RMS= 0.63282E-02 Markov E=    -121.437139341441     t=     4129.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68585 E=    -120.747114441636     steps=   71 RMS= 0.73451E-02 Markov E=    -121.437139341441     t=     4129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68586 E=    -121.436828399983     steps=   54 RMS= 0.59707E-02 Markov E=    -121.437139341441     t=     4129.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68587 E=    -120.689437637229     steps=  138 RMS= 0.68246E-02 Markov E=    -121.436828399983     t=     4129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68588 E=    -121.436629622580     steps=   64 RMS= 0.60118E-02 Markov E=    -121.436828399983     t=     4129.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68589 E=    -121.247127494692     steps=   95 RMS= 0.67179E-02 Markov E=    -121.436629622580     t=     4129.9
guidesymopt> initial guidesym value for identity orientation=    -20.35687612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.73178227    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.73178227     iterations=     8 aa     -1.67855        -1.38840       -0.125749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.35535182     iterations=    14 aa     -1.53575        -2.91514       -0.267589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.35535182     iterations=    12 aa      2.59450         1.32575        0.549933E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80041847     iterations=    21 aa     -2.20767       -0.465615        0.896011    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.73178227     iterations=    11 aa     -2.25027         1.29870        -1.32152    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80041847     iterations=     9 aa     0.130499         2.37573        -1.16743    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.35535182     iterations=    11 aa     -1.44164        -2.95637       -0.275448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77799981     iterations=    21 aa      2.33874        -1.51968        -1.35873    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80041847     iterations=    10 aa      2.09477         2.06357        -1.61988    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77799981     iterations=    18 aa     0.506715       -0.980763         2.01522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29500402     iterations=     8 aa     0.471066        -1.90128        -1.57451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23940728     iterations=     7 aa      2.58551        -1.47769        0.659064    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.73178227     iterations=    18 aa     -2.15827         1.58004        -1.38951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88567064     iterations=    15 aa      2.05260         1.89621         1.24072    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.73178227     iterations=    25 aa    -0.638347        -2.13432        0.538249    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.73178227     iterations=     9 aa     0.523575        0.819034        0.369408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24510426     iterations=    12 aa     -1.63376        0.943096        -1.58754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80041847     iterations=    19 aa    -0.954019        -2.80706         1.62394    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23410853     iterations=     9 aa    -0.516991        0.398698        -1.67865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41208346     iterations=    12 aa     0.257030         1.38493       -0.450740    
guidesymopt> BEST orientation guidesym value     -23.73178227     for aa     -2.230665317         1.366679899        -1.338936032     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2471275     RMS=    0.6717877716E-02
guidesymcheck> mean and sd:         0.1479101585        0.3317654634 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.1627970989        1.1627970989       -3.0623770332
      50        1.2554897595        1.2554897595       -3.7663133293
      23        1.6065932413        1.6065932413       -2.3944754210
guidesymcheck> suggest replacing atom       23 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68590 E=     -120.7645908056 steps=   49 RMS= 0.55816E-02                               t=     4130.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68591 E=     -120.4302794791 steps=   78 RMS= 0.72000E-02                               t=     4130.0
guidesymcheck> mean and sd:         0.1549238634        0.3522910056 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.2259858936        2.3887829924       -2.0093877952
      50        1.3763527526        2.6318425122       -3.8516944436
      23        1.7443201807        3.3509134220       -3.1696249837
guidesymcheck> suggest replacing atom       23 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68592 E=     -120.9183852823 steps=   91 RMS= 0.60180E-02                               t=     4130.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68593 E=     -120.6604497013 steps=   53 RMS= 0.78081E-02                               t=     4130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68594 E=    -120.680464613591     steps=   69 RMS= 0.79454E-02 Markov E=    -121.247127494692     t=     4130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68595 E=    -119.720836778498     steps=   85 RMS= 0.79122E-02 Markov E=    -121.247127494692     t=     4130.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68596 E=    -121.247825929490     steps=   66 RMS= 0.64664E-02 Markov E=    -121.247127494692     t=     4130.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68597 E=    -121.370579618404     steps=  125 RMS= 0.75070E-02 Markov E=    -121.247825929490     t=     4130.3
guidesymopt> initial guidesym value for identity orientation=    -20.28259110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.33890528    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27529055     iterations=    10 aa    -0.262491       -0.667968         1.05362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31520794     iterations=     5 aa      1.82342        0.116984        -1.28574    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18175058     iterations=     8 aa     -1.32840        0.206826        -1.01508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68092104     iterations=     9 aa    -0.317260       -0.854306        0.460697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66610314     iterations=     9 aa     -2.43930       -0.776613         1.26859    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.33890528     iterations=    15 aa     -2.35457        0.190008       -0.962868    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.33890528     iterations=    13 aa    -0.129483E-01    -2.30777        0.826474    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22578084     iterations=    15 aa    -0.233206        0.768107E-01    -1.28628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.22578084     iterations=    15 aa      2.23614        -2.02293       -0.302888    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68092104     iterations=    10 aa      1.68071         1.49858       -0.258900    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.33890528     iterations=    13 aa     -1.20446        -1.82172        0.198760    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78955261     iterations=     7 aa      1.90620        -1.29086        0.651412E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21956522     iterations=    11 aa     -2.70664       -0.224909        0.431566E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72130285     iterations=    25 aa     -1.52521        -2.05576        -1.21606    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.33890528     iterations=    15 aa    -0.222322        -2.26635        0.732020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80747604     iterations=    15 aa     -1.59706         1.40799       -0.242453    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07690918     iterations=    10 aa     -1.84335       -0.340337        -2.40679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18175058     iterations=    10 aa      1.90720       -0.581901       -0.991904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68092104     iterations=    16 aa    -0.336274       -0.845321        0.417870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78955261     iterations=     7 aa    -0.424642        -2.52680        -1.00886    
guidesymopt> BEST orientation guidesym value     -23.33890528     for aa     -2.198049207       -0.5054280577       -0.6528757716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3705796     RMS=    0.7507004774E-02
guidesymcheck> mean and sd:         0.1562087159        0.2954416701 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      50        1.0882006221        1.0882006221       -3.8196623205
      39        1.0954527461        1.0954527461       -2.9556775290
      23        1.4537572577        1.4537572577       -2.7768780033
guidesymcheck> suggest replacing atom       23 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68598 E=     -121.2691988308 steps=   63 RMS= 0.51442E-02                               t=     4130.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68599 E=     -121.3637133464 steps=  103 RMS= 0.71677E-02                               t=     4130.4
guidesymcheck> mean and sd:         0.1666743575        0.3415125368 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      50        1.3190283541        2.4072289762       -1.7216824329
      23        1.8989054819        3.3526627396       -2.7516132168
guidesymcheck> suggest replacing atom       23 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68600 E=     -121.0552043021 steps=   54 RMS= 0.65331E-02                               t=     4130.4
guidesymcheck> suggest replacing atom       50 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68601 E=     -120.6738928914 steps=   94 RMS= 0.77645E-02                               t=     4130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68602 E=    -120.753256929381     steps=   79 RMS= 0.68844E-02 Markov E=    -121.370579618404     t=     4130.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68603 E=    -120.437649000505     steps=   85 RMS= 0.78044E-02 Markov E=    -121.370579618404     t=     4130.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68604 E=    -121.371148216561     steps=   96 RMS= 0.48762E-02 Markov E=    -121.370579618404     t=     4130.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68605 E=    -121.483482945112     steps=  118 RMS= 0.77240E-02 Markov E=    -121.371148216561     t=     4130.7
guidesymopt> initial guidesym value for identity orientation=    -19.90349012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.27871790    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.27871790     iterations=    10 aa     0.713063        0.639229       -0.131983    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88770269     iterations=     7 aa    -0.812408         1.65635        0.409716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04960566     iterations=    12 aa     -1.81554        0.176758         2.21914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31129653     iterations=    12 aa     0.826067E-02     2.22067        -1.02939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87141232     iterations=     6 aa      1.53777        0.997134         1.19370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88770269     iterations=     8 aa     -1.57734         1.17161         1.05445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87141232     iterations=    14 aa     -1.47378        0.558859E-02    0.379858    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91735378     iterations=    10 aa    -0.237975        -1.44986        -1.44368    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29367910     iterations=     6 aa     -2.32422        -1.69522        -1.20120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15019198     iterations=    13 aa      2.07329        -1.28610        -1.56471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04960566     iterations=    10 aa      1.13341         1.03635        -1.49336    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.27871790     iterations=     7 aa     -2.14796         1.62785        -1.38772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88770269     iterations=    15 aa      1.95528         1.04412        -1.62335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98996349     iterations=    16 aa     0.138783       -0.678252E-01    0.187550E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88770269     iterations=    23 aa      2.90012       -0.862605        -2.10233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88770269     iterations=    10 aa    -0.966596         1.58794        0.535964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86839220     iterations=     7 aa     0.345758        0.884220E-01    0.240337    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31129653     iterations=    18 aa    -0.956562         1.84393       -0.469122    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88770269     iterations=    12 aa     -1.54107         1.20425         1.02266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99360162     iterations=     9 aa    -0.230310       -0.688248E-01   -0.300726    
guidesymopt> BEST orientation guidesym value     -23.27871790     for aa      1.100781480       -0.2143790083        -1.813398963     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4834829     RMS=    0.7723996384E-02
guidesymcheck> mean and sd:         0.1071455603        0.1865529518 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        0.9801180617        0.9801180617       -3.3892832193
guidesymcheck> mean and sd:         0.1096785496        0.1983182986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.1287415534        2.1088596151       -3.3892832193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68606 E=    -120.856311650155     steps=  130 RMS= 0.61330E-02 Markov E=    -121.483482945112     t=     4130.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68607 E=    -121.481124065713     steps=   63 RMS= 0.56699E-02 Markov E=    -121.483482945112     t=     4130.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68608 E=    -120.539151062557     steps=   93 RMS= 0.72369E-02 Markov E=    -121.481124065713     t=     4130.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68609 E=    -120.254578432301     steps=  131 RMS= 0.78984E-02 Markov E=    -121.481124065713     t=     4131.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68610 E=    -120.678890575068     steps=   60 RMS= 0.79664E-02 Markov E=    -121.481124065713     t=     4131.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68611 E=    -121.482679972905     steps=   63 RMS= 0.72184E-02 Markov E=    -121.481124065713     t=     4131.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68612 E=    -120.423244454511     steps=   92 RMS= 0.73039E-02 Markov E=    -121.482679972905     t=     4131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68613 E=    -121.482486468450     steps=   86 RMS= 0.74338E-02 Markov E=    -121.482679972905     t=     4131.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68614 E=    -120.150319003134     steps=   97 RMS= 0.78242E-02 Markov E=    -121.482486468450     t=     4131.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68615 E=    -120.670272153078     steps=  101 RMS= 0.78999E-02 Markov E=    -121.482486468450     t=     4131.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68616 E=    -121.137042720086     steps=   67 RMS= 0.79274E-02 Markov E=    -121.482486468450     t=     4131.3
guidesymopt> initial guidesym value for identity orientation=    -19.92118017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.47868431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12003091     iterations=     6 aa    -0.346205         2.11778        0.542900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79685722     iterations=    10 aa    -0.207215       -0.124801        0.193668    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66415123     iterations=    19 aa     -2.10537        0.493640         1.50727    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32074316     iterations=     7 aa      2.44619       -0.230703        0.853913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66415123     iterations=    11 aa    -0.881371        -1.15449        -1.42179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66415123     iterations=     6 aa      1.46896       -0.480587         1.76335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12003091     iterations=     9 aa    -0.333548         2.11855        0.536063    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17640195     iterations=    12 aa      1.18776        -1.09170         2.65662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79685722     iterations=    15 aa    -0.186679       -0.157362        0.508701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25176168     iterations=    10 aa     0.470569E-01     2.18079       -0.964265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00892290     iterations=     8 aa    -0.853834         1.02435         1.05234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66415123     iterations=     7 aa      1.86520         1.16734        -1.57201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79685722     iterations=    11 aa    -0.232011       -0.702994E-01   -0.299684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64157539     iterations=    24 aa     0.329596        -1.99494        -1.71548    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64157539     iterations=     7 aa    -0.332688E-01    -2.15310        -1.92350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04123567     iterations=    10 aa     0.691053         2.38561        0.528301    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93045116     iterations=     7 aa    -0.289261       -0.631721        -1.92273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66415123     iterations=    20 aa     -1.28646       -0.929601        -1.88478    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.47868431     iterations=     8 aa     -2.26587       -0.312148       -0.734144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64157539     iterations=    13 aa     -1.07218         1.12534       -0.971378    
guidesymopt> BEST orientation guidesym value     -23.47868431     for aa     -2.265874386       -0.3121481482       -0.7341438339     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1370427     RMS=    0.7927358877E-02
guidesymcheck> mean and sd:         0.1119812049        0.2076183571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.1022233500        1.1022233500       -3.7244769578
guidesymcheck> mean and sd:         0.1178686148        0.2235567157 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        0.8841627634        1.9863861134       -3.7244769578
      51        1.0850370861        1.4506634558       -2.9847477846
guidesymcheck> suggest replacing atom       51 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68617 E=     -120.4244533063 steps=   64 RMS= 0.57847E-02                               t=     4131.4
guidesymcheck> suggest replacing atom       61 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68618 E=     -121.1327346219 steps=   79 RMS= 0.75091E-02                               t=     4131.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68619 E=    -120.476962572086     steps=   70 RMS= 0.53556E-02 Markov E=    -121.137042720086     t=     4131.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -122.0213407        -122.0076461    
 Qu      68620 E=    -122.021340742830     steps=  106 RMS= 0.58284E-02 Markov E=    -121.137042720086     t=     4131.5
guidesymopt> initial guidesym value for identity orientation=    -19.94176154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48328682    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80538025     iterations=     8 aa     -1.40022       -0.688895         1.14338    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.48456723     iterations=    13 aa     -1.40779        -1.66928        0.988083E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48727962     iterations=     9 aa    -0.529654         2.31923        0.921501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91953542     iterations=    11 aa    -0.188237        0.250461        -2.60397    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36037944     iterations=    11 aa      2.40918       -0.101454E-01    0.673724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48727962     iterations=    12 aa      2.43556       -0.238896        -1.05724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93348118     iterations=     8 aa      2.13464        0.907141        -1.65049    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93348118     iterations=    11 aa      1.73417         1.29235        -1.40225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48727962     iterations=    12 aa     0.800710       -0.970222         2.41647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80538025     iterations=    25 aa    -0.905871         1.26665        -1.12710    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80538025     iterations=     9 aa    -0.487361         1.61864        -1.62810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36037944     iterations=    13 aa    -0.912206       -0.582770E-01     1.40594    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91953542     iterations=    12 aa      2.52084        -1.61607       -0.283803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48727962     iterations=    19 aa     -2.18650         1.72569         1.41009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47709355     iterations=     7 aa      1.16957         1.06213         2.54905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36037944     iterations=     6 aa     0.726048E-01    0.966990        -1.79045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36037944     iterations=    12 aa    -0.931079       -0.434941         2.08991    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10412123     iterations=    12 aa     -2.51535         1.50345        0.914232E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.48456723     iterations=    14 aa      1.10804       -0.353447        -1.98355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48727962     iterations=    16 aa     0.551859E-01     2.29152        0.676677    
guidesymopt> BEST orientation guidesym value     -22.48456723     for aa      1.108042183       -0.3534471917        -1.983548185     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0213407     RMS=    0.5828361551E-02
guidesymcheck> mean and sd:         0.2330687376        0.3544349525 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.3035806718        1.3035806718       -2.7881187980
      45        1.3933668886        1.3933668886       -3.4137892089
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68621 E=     -120.4078239565 steps=   45 RMS= 0.48718E-02                               t=     4131.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68622 E=     -121.5618839605 steps=   84 RMS= 0.71471E-02                               t=     4131.6
guidesymcheck> mean and sd:         0.2616573599        0.4662363239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.6373704303        3.4713895768       -3.7360861997
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68623 E=    -120.145546403184     steps=   74 RMS= 0.74865E-02 Markov E=    -122.021340742830     t=     4131.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68624 E=    -120.142828077244     steps=   99 RMS= 0.74474E-02 Markov E=    -122.021340742830     t=     4131.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68625 E=    -122.008847694053     steps=   59 RMS= 0.76533E-02 Markov E=    -122.021340742830     t=     4131.7
guidesymopt> initial guidesym value for identity orientation=    -19.98124398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56801643    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.54552589     iterations=    10 aa      1.62210        -2.13166         1.38535    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03068630     iterations=     8 aa      2.09890       -0.803547         1.49138    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10207365     iterations=    10 aa    -0.805533        0.712876       -0.447716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90431348     iterations=     7 aa      1.54705       -0.694230       -0.253383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99951751     iterations=    13 aa      1.36004       -0.552225         1.73297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90431348     iterations=    10 aa     0.299123        -2.00414        -1.65671    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41347606     iterations=     8 aa      1.78052         2.29071         1.29294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84932386     iterations=     7 aa     -1.28704         1.31540        -1.98472    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56801643     iterations=     7 aa     0.349846        -1.01579       -0.238288    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.54552589     iterations=    10 aa     -2.32999        0.510919E-01   -0.880144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78948458     iterations=     8 aa     -2.67586       -0.984431       -0.370881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99951751     iterations=    11 aa     -2.53612       -0.543978         1.87380    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.54552589     iterations=    12 aa     -1.03974        -1.93714        0.329665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41347606     iterations=    26 aa    -0.754882        0.382931        0.439971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99951751     iterations=    11 aa     -1.91656        0.900983         1.26336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90431348     iterations=    12 aa      1.39606         1.34574         1.46702    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.99951751     iterations=     8 aa      1.46354         1.50567        -1.22002    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.54552589     iterations=     9 aa     -2.01794       -0.900755       -0.413945    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.54552589     iterations=    14 aa     -2.34350        0.161086       -0.925680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44464867     iterations=    26 aa      1.03928        0.903415         2.26320    
guidesymopt> BEST orientation guidesym value     -22.54552589     for aa     -2.017943557       -0.9007552820       -0.4139445345     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0088477     RMS=    0.7653279300E-02
guidesymcheck> mean and sd:         0.2601919595        0.4614595703 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7584833235        1.7584833235       -2.7468464170
      61        2.5303014876        2.5303014876       -3.8403710645
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68626 E=     -120.1130032936 steps=   83 RMS= 0.60707E-02                               t=     4131.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68627 E=     -121.2648264084 steps=   62 RMS= 0.77057E-02                               t=     4131.9
guidesymcheck> mean and sd:         0.2265393182        0.3492595853 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3682652298        2.3190255924       -3.4602032574
      62        1.4974083208        3.2558916443       -3.6884655330
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68628 E=     -121.2978539607 steps=  110 RMS= 0.71315E-02                               t=     4131.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68629 E=     -120.4080342616 steps=   46 RMS= 0.49081E-02                               t=     4131.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68630 E=    -120.406935241514     steps=   81 RMS= 0.77962E-02 Markov E=    -122.008847694053     t=     4132.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68631 E=    -122.007683213552     steps=   78 RMS= 0.71594E-02 Markov E=    -122.008847694053     t=     4132.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68632 E=    -121.128814800957     steps=  102 RMS= 0.75155E-02 Markov E=    -122.007683213552     t=     4132.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68633 E=    -120.887079257228     steps=   88 RMS= 0.56178E-02 Markov E=    -122.007683213552     t=     4132.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68634 E=    -121.570533110823     steps=  100 RMS= 0.73462E-02 Markov E=    -122.007683213552     t=     4132.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68635 E=    -122.010778454878     steps=   62 RMS= 0.74323E-02 Markov E=    -122.007683213552     t=     4132.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68636 E=    -122.009428716942     steps=   68 RMS= 0.72043E-02 Markov E=    -122.010778454878     t=     4132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68637 E=    -122.009872520592     steps=   57 RMS= 0.79199E-02 Markov E=    -122.009428716942     t=     4132.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68638 E=    -120.594330550524     steps=  126 RMS= 0.70418E-02 Markov E=    -122.009872520592     t=     4132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68639 E=    -122.011495014860     steps=   78 RMS= 0.68175E-02 Markov E=    -122.009872520592     t=     4132.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68640 E=    -120.534488538017     steps=  101 RMS= 0.79754E-02 Markov E=    -122.011495014860     t=     4132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68641 E=    -121.737219845063     steps=   74 RMS= 0.78543E-02 Markov E=    -122.011495014860     t=     4132.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68642 E=    -122.011440833435     steps=   96 RMS= 0.73797E-02 Markov E=    -122.011495014860     t=     4132.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68643 E=    -120.818506239617     steps=   91 RMS= 0.68760E-02 Markov E=    -122.011440833435     t=     4132.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68644 E=    -120.711810797671     steps=   90 RMS= 0.71518E-02 Markov E=    -122.011440833435     t=     4132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68645 E=    -122.011764462836     steps=   65 RMS= 0.65670E-02 Markov E=    -122.011440833435     t=     4132.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68646 E=    -122.010664205656     steps=   82 RMS= 0.79068E-02 Markov E=    -122.011764462836     t=     4132.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68647 E=    -122.010991784807     steps=   61 RMS= 0.74665E-02 Markov E=    -122.010664205656     t=     4132.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68648 E=    -122.011675506158     steps=   65 RMS= 0.54625E-02 Markov E=    -122.010991784807     t=     4132.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68649 E=    -122.010285804011     steps=   88 RMS= 0.78521E-02 Markov E=    -122.011675506158     t=     4132.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68650 E=    -121.147302871636     steps=  166 RMS= 0.66272E-02 Markov E=    -122.010285804011     t=     4133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68651 E=    -120.830987598922     steps=  134 RMS= 0.57792E-02 Markov E=    -122.010285804011     t=     4133.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68652 E=    -122.009708112460     steps=   61 RMS= 0.66052E-02 Markov E=    -122.010285804011     t=     4133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68653 E=    -122.010564273020     steps=   61 RMS= 0.79444E-02 Markov E=    -122.009708112460     t=     4133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68654 E=    -122.011565575762     steps=   70 RMS= 0.57944E-02 Markov E=    -122.010564273020     t=     4133.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68655 E=    -121.463705230956     steps=   83 RMS= 0.62486E-02 Markov E=    -122.011565575762     t=     4133.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68656 E=    -122.010881163078     steps=   99 RMS= 0.67255E-02 Markov E=    -122.011565575762     t=     4133.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68657 E=    -122.010908186105     steps=  120 RMS= 0.73005E-02 Markov E=    -122.010881163078     t=     4133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68658 E=    -121.427947009126     steps=   85 RMS= 0.77775E-02 Markov E=    -122.010908186105     t=     4133.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68659 E=    -120.068300506151     steps=  131 RMS= 0.67847E-02 Markov E=    -122.010908186105     t=     4133.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68660 E=    -122.010655976305     steps=   82 RMS= 0.62197E-02 Markov E=    -122.010908186105     t=     4133.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68661 E=    -122.020289797139     steps=   82 RMS= 0.67396E-02 Markov E=    -122.010655976305     t=     4133.5
guidesymopt> initial guidesym value for identity orientation=    -19.91376725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47017597    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82471742     iterations=    12 aa      1.66353       -0.289377        0.126184    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91505696     iterations=     7 aa     0.713268E-01   -0.322072         2.78342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82471742     iterations=    13 aa      1.70685        0.156867        0.520192    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98792778     iterations=     6 aa      1.11614         2.58740       -0.730691    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09510876     iterations=     8 aa      1.27152         2.82070       -0.315578    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.41933553     iterations=    17 aa     0.539744        -2.36225         1.07096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98178553     iterations=    11 aa     -1.49968       -0.674907        -2.14989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66592734     iterations=    11 aa      1.81827        0.196632E-01    -1.49446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94831706     iterations=    13 aa      1.99466       -0.659298         1.60527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31819458     iterations=    16 aa    -0.118517        0.799821       -0.790388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31819458     iterations=    11 aa    -0.872509        0.140466         1.59621    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98178553     iterations=    15 aa    -0.554762         1.79254        0.204631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94831706     iterations=    10 aa    -0.576159E-01     1.38263       -0.592972E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91505696     iterations=     9 aa    -0.191129        0.249247        -2.59486    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22638405     iterations=    28 aa     0.312752        -1.31081         1.82279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07083715     iterations=    10 aa     -1.07394        -1.14939         1.06812    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.41933553     iterations=    11 aa     -1.89566        -1.10894       -0.284356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51958264     iterations=     8 aa      1.03447         1.96729        0.164542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48431054     iterations=    11 aa     -2.04143        0.478117        0.631645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98792778     iterations=     7 aa     0.667179        0.333274         2.51837    
guidesymopt> BEST orientation guidesym value     -22.41933553     for aa     0.5397443042        -2.362253208         1.070962403     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0202898     RMS=    0.6739552852E-02
guidesymcheck> mean and sd:         0.2614271784        0.4687778204 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.7365241467        2.7365241467       -3.8390031293
guidesymcheck> mean and sd:         0.2348270471        0.3602109232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3869194197        2.4210079456       -3.4028830991
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68662 E=    -122.010389312122     steps=   48 RMS= 0.79155E-02 Markov E=    -122.020289797139     t=     4133.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.02633666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53305332    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.47701252     iterations=     9 aa     0.178083E-01     1.05314         1.40030    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.47701252     iterations=    10 aa      1.10891       -0.314138        -1.93693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53305332     iterations=     9 aa     -1.20287         1.69993        0.184099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69783167     iterations=     6 aa     -1.32573       -0.814769       -0.702561    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.47701252     iterations=     7 aa     -2.12456       -0.687600       -0.533136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50749721     iterations=     9 aa    -0.888021        0.526620E-01     1.20573    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84834146     iterations=    11 aa     0.469550        -1.92424        -1.55305    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06580156     iterations=     6 aa    -0.188112       -0.124718        0.549295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06408014     iterations=    16 aa     0.100439        -1.90232        0.482588E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06580156     iterations=    10 aa    -0.227148        0.643079E-01    -1.16601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.00726153     iterations=     5 aa      1.70635        0.410622E-01     2.35008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50749721     iterations=    12 aa      2.28390       -0.572031        0.458646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16548394     iterations=    10 aa     0.222764         2.04698         1.86296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.00726153     iterations=    11 aa     -1.66662       -0.481905        -2.39951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07402923     iterations=    16 aa     -1.37059       -0.197693        -2.14752    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.47701252     iterations=    11 aa     -1.10147        -1.90015        0.289650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84834146     iterations=    10 aa     0.325452         2.44731         2.17148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45230658     iterations=    10 aa     -2.16120       -0.772464         1.02131    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.47701252     iterations=    14 aa     -1.70780        -1.36224       -0.131707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84834146     iterations=    18 aa      1.67159       -0.275366        0.119042    
guidesymopt> BEST orientation guidesym value     -22.47701252     for aa     -2.124557233       -0.6876001348       -0.5331362920     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0103893     RMS=    0.7915478210E-02
guidesymcheck> mean and sd:         0.2645806363        0.4837176287 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      62        1.7456151683        1.7456151683       -2.7387970581
      37        1.9844869915        1.9844869915       -3.5866466781
      61        2.4962215078        2.4962215078       -3.8297674112
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68663 E=     -120.1131065619 steps=   79 RMS= 0.56999E-02                               t=     4133.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68664 E=     -121.5513057514 steps=   96 RMS= 0.77561E-02                               t=     4133.7
guidesymcheck> mean and sd:         0.2293577189        0.3581098392 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3504570204        2.2867284721       -3.3468329481
      62        1.4935480328        3.2391632011       -3.5019728926
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68665 E=     -120.8727078459 steps=   85 RMS= 0.60903E-02                               t=     4133.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68666 E=     -120.4077861463 steps=   47 RMS= 0.51702E-02                               t=     4133.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68667 E=    -118.555005671936     steps=   92 RMS= 0.77919E-02 Markov E=    -122.010389312122     t=     4133.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68668 E=    -121.993856154721     steps=   89 RMS= 0.65713E-02 Markov E=    -122.010389312122     t=     4133.9
guidesymopt> initial guidesym value for identity orientation=    -19.95221727    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.70714893    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39955582     iterations=     6 aa     -2.12670        0.166273        0.574149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84491524     iterations=     9 aa     -1.54613        -1.74067        -1.67985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76710884     iterations=    12 aa    -0.393535        0.177624         1.75019    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03295177     iterations=     8 aa     0.423528        -1.20966        0.358327    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02332872     iterations=     8 aa     0.955691E-01   -0.334616         2.87995    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03295177     iterations=    13 aa      2.76546       -0.312126        -1.99856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45982705     iterations=    12 aa    -0.180853        -1.13125        -1.12413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32523847     iterations=    15 aa      2.44016       -0.451721        0.785804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45982705     iterations=    13 aa     0.389586        -1.00688       -0.179225    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.70714893     iterations=    17 aa    -0.338889         1.10887         1.98233    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11929611     iterations=    13 aa     -1.90742         2.21493       -0.213585E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97834837     iterations=    16 aa    -0.262933        -2.22011         2.50412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03295177     iterations=    21 aa     -2.22294        0.428930         1.58962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97834837     iterations=    13 aa      1.09314        -1.42014       -0.962108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03695745     iterations=     9 aa    -0.272977E-01     1.58967         2.32988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03295177     iterations=    14 aa     0.408257        -1.21390        0.337112    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.70714893     iterations=     9 aa      1.05265       -0.879804        -2.63194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99443718     iterations=    13 aa      1.25306        -1.44232        -1.47275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02332872     iterations=    18 aa    -0.962152         2.94648        0.370484    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.70714893     iterations=    13 aa    -0.648494         1.10031         2.38894    
guidesymopt> BEST orientation guidesym value     -22.70714893     for aa    -0.3388893587         1.108870049         1.982332875     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9938562     RMS=    0.6571278280E-02
guidesymcheck> mean and sd:         0.1935908717        0.2971687591 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.1218471744        1.1218471744       -3.5971048174
      62        1.3760587006        1.3760587006       -2.8743991017
guidesymcheck> suggest replacing atom       62 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68669 E=     -121.5025952151 steps=   76 RMS= 0.78089E-02                               t=     4134.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68670 E=     -120.7750155833 steps=   70 RMS= 0.65782E-02                               t=     4134.0
guidesymcheck> mean and sd:         0.2118623231        0.3462052430 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.5583964785        2.9344551791       -2.7622568006
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68671 E=    -119.031085331875     steps=   96 RMS= 0.71553E-02 Markov E=    -121.993856154721     t=     4134.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68672 E=    -121.461185453531     steps=   87 RMS= 0.64369E-02 Markov E=    -121.993856154721     t=     4134.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68673 E=    -121.994658158842     steps=   99 RMS= 0.54761E-02 Markov E=    -121.993856154721     t=     4134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68674 E=    -121.053209514436     steps=  102 RMS= 0.74217E-02 Markov E=    -121.994658158842     t=     4134.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68675 E=    -122.020484915119     steps=   92 RMS= 0.76161E-02 Markov E=    -121.994658158842     t=     4134.3
guidesymopt> initial guidesym value for identity orientation=    -19.95677662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48690981    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99717228     iterations=    13 aa    -0.206960       -0.102517        0.164602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48690981     iterations=    19 aa     0.627984E-02    -1.23475        -1.81597    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.56537620     iterations=    13 aa     -2.12424       -0.686977       -0.527002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51164170     iterations=    13 aa    -0.241362        0.860103        -1.16720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51164170     iterations=    14 aa    -0.264803        0.847820        -1.11290    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02533715     iterations=    22 aa    -0.103833        -1.26874       -0.401618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99717228     iterations=    12 aa      2.87755        0.468119       -0.723897E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79875035     iterations=     9 aa     -1.44202       -0.454973        0.897691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71986526     iterations=    23 aa      1.40234         1.71522       -0.568504E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16193210     iterations=    13 aa    -0.308108E-01    -1.97090         2.12044    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.56537620     iterations=    18 aa    -0.137551        -2.29967        0.796809    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71986526     iterations=    15 aa     0.661595         2.14003        0.367033    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.56537620     iterations=    14 aa     0.140390E-01     1.05486         1.41711    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.56537620     iterations=    13 aa     -2.36042        0.469411        -1.03982    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71986526     iterations=    15 aa     -1.06910        0.691772E-02    -1.73225    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99717228     iterations=     9 aa      2.48664         1.51865        0.574527E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.56537620     iterations=    19 aa     -2.14060         1.60515        -1.37756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.02533715     iterations=     7 aa     0.317896         1.87549       -0.436330    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71986526     iterations=    12 aa      2.01272         1.03442       -0.504020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73606074     iterations=    11 aa    -0.253865        0.352795         2.04761    
guidesymopt> BEST orientation guidesym value     -22.56537620     for aa    -0.1375505032        -2.299666539        0.7968092239     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0204849     RMS=    0.7616077274E-02
guidesymcheck> mean and sd:         0.2249033380        0.4344867419 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6282206074        1.6282206074       -2.7857602337
      61        2.6590898942        2.6590898942       -3.8402398977
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68676 E=     -120.1131286308 steps=   74 RMS= 0.59733E-02                               t=     4134.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68677 E=     -121.5513144667 steps=  111 RMS= 0.68221E-02                               t=     4134.4
guidesymcheck> mean and sd:         0.2026378241        0.3232849061 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.3284752697        2.9566958771       -3.5022201258
      45        1.3491655886        2.3287204807       -3.3443513935
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68678 E=     -120.4075156646 steps=   45 RMS= 0.65413E-02                               t=     4134.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68679 E=     -121.3135091918 steps=  103 RMS= 0.66596E-02                               t=     4134.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68680 E=    -121.605989433877     steps=   67 RMS= 0.73670E-02 Markov E=    -122.020484915119     t=     4134.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68681 E=    -121.620611496601     steps=   98 RMS= 0.63330E-02 Markov E=    -122.020484915119     t=     4134.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68682 E=    -122.010418137139     steps=  124 RMS= 0.74088E-02 Markov E=    -122.020484915119     t=     4134.7
guidesymopt> initial guidesym value for identity orientation=    -20.04752881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06211549    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17298345     iterations=    12 aa      1.61850       -0.434294       -0.646812    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74453619     iterations=    16 aa      1.25046       -0.770060         2.94815    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50376541     iterations=     9 aa      2.17967       -0.839774        0.343735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74453619     iterations=    13 aa     0.546040E-01     2.30452        0.658421    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85530342     iterations=    11 aa    -0.949937         1.21646        -1.07273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85530342     iterations=    11 aa    -0.804772         1.36711        -1.27746    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.44026504     iterations=    12 aa     0.673091        0.687088        0.144139E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06211549     iterations=    10 aa     -1.12767         1.58022        0.617664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08048888     iterations=     9 aa     0.692033        0.895932E-01     2.10376    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.44026504     iterations=    15 aa     0.491967        0.837629        0.463984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50376541     iterations=    14 aa      2.10894       -0.982909        0.275481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74453619     iterations=    14 aa    -0.530909         2.33020        0.899638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50376541     iterations=    12 aa      2.23208         1.50713         1.14527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.11456734     iterations=     8 aa      1.28825         2.68255        0.243702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45415605     iterations=    11 aa     0.356604E-01    -1.21070        -1.77759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04871983     iterations=     8 aa    -0.207696         1.22877        0.266482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54183411     iterations=     9 aa     0.632348       -0.858041        0.301974    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.44026504     iterations=    10 aa      1.29847        -2.24147         1.30520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85530342     iterations=     7 aa      1.56720        0.962904         1.16368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45303419     iterations=     7 aa     0.933232       -0.600599        0.313717    
guidesymopt> BEST orientation guidesym value     -22.44026504     for aa      1.298474240        -2.241468053         1.305204405     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0104181     RMS=    0.7408840632E-02
guidesymcheck> mean and sd:         0.2709718007        0.4902498407 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        1.9517486193        1.9517486193       -3.6547713689
      61        2.5949876244        2.5949876244       -3.8353711574
guidesymcheck> suggest replacing atom       61 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68683 E=     -120.2358764991 steps=   75 RMS= 0.59864E-02                               t=     4134.8
guidesymcheck> suggest replacing atom       37 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68684 E=     -121.4774450745 steps=   93 RMS= 0.76945E-02                               t=     4134.8
guidesymcheck> mean and sd:         0.2335807864        0.3596878061 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3300757337        2.2969011931       -3.3326509877
      62        1.4927822165        3.1923794421       -2.9681781737
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68685 E=     -121.2980939635 steps=   84 RMS= 0.72466E-02                               t=     4134.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68686 E=     -120.4069819398 steps=   43 RMS= 0.71157E-02                               t=     4134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68687 E=    -118.910467669105     steps=   90 RMS= 0.71904E-02 Markov E=    -122.010418137139     t=     4134.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68688 E=    -120.005841782891     steps=   86 RMS= 0.78999E-02 Markov E=    -122.010418137139     t=     4135.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68689 E=    -121.853324731149     steps=  118 RMS= 0.67314E-02 Markov E=    -122.010418137139     t=     4135.1
guidesymopt> initial guidesym value for identity orientation=    -20.03828219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66625817    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86065794     iterations=    11 aa      1.66446       -0.334904        0.802243E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47523995     iterations=    20 aa    -0.742007        0.428590        0.290930    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86065794     iterations=    15 aa    -0.579386         1.54372        -1.53271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47523995     iterations=    23 aa      1.66601         2.39057         1.32188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66625817     iterations=    12 aa     -1.90667        0.809842        0.400499    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.49788775     iterations=    14 aa     -1.13218        -1.87201        0.280481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.08996606     iterations=     7 aa    -0.470850        -1.20101       -0.904953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66625817     iterations=    23 aa      1.06985       -0.342611        0.743224    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22698670     iterations=     7 aa     0.687384         1.27320        0.577521    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43972383     iterations=    12 aa    -0.835781        0.250367         1.39286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86065794     iterations=    10 aa     -1.36727       -0.774550         1.23868    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.49788775     iterations=    12 aa     0.500779        0.839173        0.464467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66625817     iterations=     9 aa     -2.17580       -0.294561E-01    0.891892    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98885731     iterations=    15 aa    -0.416473        -3.18748       -0.326986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08996606     iterations=    13 aa     0.764081         1.81946       -0.731885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43972383     iterations=    16 aa    -0.565618        0.573945        0.449249    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.49788775     iterations=    13 aa     -1.65779         2.42817        -1.51949    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01675087     iterations=     7 aa      1.76771        0.103908        -2.52106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43972383     iterations=     9 aa     0.422880        -2.33294       -0.353650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09633301     iterations=    16 aa     -2.30508        -1.99913        0.238476    
guidesymopt> BEST orientation guidesym value     -22.49788775     for aa     -1.657787911         2.428169002        -1.519487295     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8533247     RMS=    0.6731400116E-02
guidesymcheck> mean and sd:         0.2656575980        0.4565229123 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7775228681        1.7775228681       -2.7301600526
      61        2.4842792047        2.4842792047       -3.8135356243
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68690 E=     -120.5005422679 steps=  143 RMS= 0.73986E-02                               t=     4135.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68691 E=     -120.8300195362 steps=   91 RMS= 0.68640E-02                               t=     4135.2
guidesymcheck> mean and sd:         0.2394089090        0.3619936087 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6580973051        3.4356201732       -3.3956673726
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68692 E=    -120.830921538313     steps=   84 RMS= 0.65538E-02 Markov E=    -121.853324731149     t=     4135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68693 E=    -121.852930520621     steps=   86 RMS= 0.71818E-02 Markov E=    -121.853324731149     t=     4135.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68694 E=    -120.130857857466     steps=  158 RMS= 0.72748E-02 Markov E=    -121.852930520621     t=     4135.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68695 E=    -120.615631867767     steps=   83 RMS= 0.51276E-02 Markov E=    -121.852930520621     t=     4135.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68696 E=    -121.385678441470     steps=   94 RMS= 0.77956E-02 Markov E=    -121.852930520621     t=     4135.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68697 E=    -119.482391604631     steps=  108 RMS= 0.77802E-02 Markov E=    -121.852930520621     t=     4135.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68698 E=    -121.247657131213     steps=   78 RMS= 0.78010E-02 Markov E=    -121.852930520621     t=     4135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68699 E=    -120.611302781963     steps=   75 RMS= 0.73689E-02 Markov E=    -121.852930520621     t=     4135.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68700 E=    -122.009278230537     steps=   65 RMS= 0.61066E-02 Markov E=    -121.852930520621     t=     4135.7
guidesymopt> initial guidesym value for identity orientation=    -20.07505624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56116238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74784943     iterations=    16 aa    -0.474204       -0.790295        0.177419    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74784943     iterations=    13 aa     0.414531        -1.00911         1.88212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07344349     iterations=    10 aa     -1.16962        -1.61574       -0.856283    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74784943     iterations=    12 aa    -0.949075       -0.267967        -1.21928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98319376     iterations=     7 aa      2.13787       -0.423720       -0.730194    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74784943     iterations=    10 aa    -0.413854       -0.826820        0.319143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48181065     iterations=    12 aa      1.22097        0.816518         2.31721    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.44405729     iterations=    19 aa      2.63669        -1.48757         1.52257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89910814     iterations=     9 aa      1.69936       -0.806447E-01    0.293717    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.44405729     iterations=    18 aa    -0.681837         1.09628         2.40846    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.44405729     iterations=    16 aa     -2.35673        0.329674       -0.992735    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.44405729     iterations=    12 aa    -0.149021         1.09058         1.67719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17975866     iterations=     7 aa    -0.830259        -1.46438         1.40114    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48181065     iterations=     6 aa      1.14130         1.14488         2.62022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08995146     iterations=    16 aa     -1.41753         1.39525        0.841586    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90883249     iterations=     8 aa     -2.73785        0.173253       -0.818700E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89280966     iterations=    10 aa     -1.44380        -1.11965         2.64228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74784943     iterations=    21 aa    -0.582165         2.32752        0.917380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08995146     iterations=    13 aa     0.912649       -0.947453         1.03897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08995146     iterations=    16 aa      1.56690       -0.243026         2.09720    
guidesymopt> BEST orientation guidesym value     -22.44405729     for aa    -0.1490213672         1.090575233         1.677187689     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.0092782     RMS=    0.6106551786E-02
guidesymcheck> mean and sd:         0.2334459966        0.3556862608 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3211786682        1.3211786682       -3.4309092985
      62        1.5416749776        1.5416749776       -2.7328043174
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68701 E=     -121.9349868397 steps=  156 RMS= 0.78436E-02                               t=     4135.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68702 E=     -120.4079985005 steps=   46 RMS= 0.41565E-02                               t=     4135.8
guidesymcheck> mean and sd:         0.2713178995        0.4869687838 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      62        1.7656426484        3.3073176260       -2.8121261677
      37        1.9571753864        2.1302351925       -3.6860547345
      61        2.5390867430        3.3007904426       -2.8643476995
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68703 E=     -120.1118904012 steps=   81 RMS= 0.79977E-02                               t=     4135.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68704 E=     -121.5512405502 steps=  105 RMS= 0.71727E-02                               t=     4135.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68705 E=    -121.666206834217     steps=   68 RMS= 0.69760E-02 Markov E=    -122.009278230537     t=     4136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68706 E=    -120.922338205609     steps=   66 RMS= 0.67503E-02 Markov E=    -122.009278230537     t=     4136.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68707 E=    -120.771986590751     steps=  127 RMS= 0.74617E-02 Markov E=    -122.009278230537     t=     4136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68708 E=    -122.012170507812     steps=   79 RMS= 0.48108E-02 Markov E=    -122.009278230537     t=     4136.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68709 E=    -121.950901942875     steps=  143 RMS= 0.78723E-02 Markov E=    -122.012170507812     t=     4136.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68710 E=    -120.877304610192     steps=   64 RMS= 0.58491E-02 Markov E=    -122.012170507812     t=     4136.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68711 E=    -121.533804292464     steps=   76 RMS= 0.62215E-02 Markov E=    -122.012170507812     t=     4136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68712 E=    -121.406297023350     steps=   53 RMS= 0.79382E-02 Markov E=    -122.012170507812     t=     4136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68713 E=    -122.010482613647     steps=   63 RMS= 0.77461E-02 Markov E=    -122.012170507812     t=     4136.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -122.0045178        -121.9974331    
 Qu      68714 E=    -122.004517818090     steps=   58 RMS= 0.69984E-02 Markov E=    -122.010482613647     t=     4136.4
guidesymopt> initial guidesym value for identity orientation=    -19.94835126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.55975765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84776124     iterations=    12 aa      2.92360       -0.284409       -0.113705    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.90595576     iterations=    11 aa      1.70629        0.731887E-01     2.36562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84776124     iterations=    16 aa    -0.220171        0.288462E-01   -0.792675    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.55975765     iterations=     6 aa     -2.26587         1.23186        -1.29187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67013589     iterations=    10 aa    -0.449763        -2.05384         2.38146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90595576     iterations=    16 aa     -2.13063        0.203144        -2.87994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06757374     iterations=     9 aa     0.673592       -0.978585         1.45911    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.55975765     iterations=    15 aa      2.08467        -1.89803         1.46862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90595576     iterations=     9 aa    -0.929091         1.68495        0.437105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42017690     iterations=    12 aa    -0.338922        0.804211       -0.877966    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02781278     iterations=    10 aa     0.322082       -0.485198       -0.100741E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.55975765     iterations=     9 aa     -2.03685       -0.869355       -0.437346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11179296     iterations=     9 aa     -1.50967        0.260724       -0.528062    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.55975765     iterations=     8 aa     0.842216        -2.33245         1.16673    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.55975765     iterations=     8 aa    -0.988139        -1.96859        0.354347    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64292820     iterations=    12 aa     0.641508       -0.987848         2.21661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02781278     iterations=    11 aa      1.57672         2.33614       -0.782576    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11179296     iterations=    13 aa    -0.315564        -1.85325         1.89358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06757374     iterations=    18 aa     0.607230        -1.00131         1.35788    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02781278     iterations=     8 aa     0.750335        0.448469         2.91269    
guidesymopt> BEST orientation guidesym value     -22.55975765     for aa     -2.036847137       -0.8693545724       -0.4373462163     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0045178     RMS=    0.6998397650E-02
guidesymcheck> mean and sd:         0.2578327236        0.4767555944 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      62        1.7583279372        1.7583279372       -2.7206738597
      37        1.9051610117        1.9051610117       -3.5597261056
      61        2.4876889607        2.4876889607       -3.8252837353
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68715 E=     -120.1129568743 steps=   79 RMS= 0.56162E-02                               t=     4136.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68716 E=     -121.5521736110 steps=  101 RMS= 0.63829E-02                               t=     4136.5
guidesymcheck> mean and sd:         0.2371031580        0.4010999968 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5428945276        3.3012224649       -3.5023795479
      37        2.0064290633        3.9115900750       -3.3749300974
guidesymcheck> suggest replacing atom       37 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68717 E=     -120.4101306714 steps=   50 RMS= 0.78885E-02                               t=     4136.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68718 E=     -121.5955739153 steps=   55 RMS= 0.54920E-02                               t=     4136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68719 E=    -121.229951818055     steps=   81 RMS= 0.53318E-02 Markov E=    -122.004517818090     t=     4136.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68720 E=    -121.086577416483     steps=   92 RMS= 0.65083E-02 Markov E=    -122.004517818090     t=     4136.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68721 E=    -122.011030280559     steps=   70 RMS= 0.75905E-02 Markov E=    -122.004517818090     t=     4136.7
guidesymopt> initial guidesym value for identity orientation=    -19.91470499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.80314610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43102386     iterations=    14 aa     0.330818        -1.01745         1.76140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68953732     iterations=    14 aa      1.32715         1.46014         1.53640    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.80314610     iterations=     8 aa      1.35696        -2.22249         1.32288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98388005     iterations=    12 aa      2.00934       -0.963311         1.37838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84329623     iterations=    11 aa     -1.44927        -1.86278        -1.55891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89681666     iterations=    12 aa     0.613892         1.84959       -0.664550    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.80314610     iterations=    13 aa     0.200925E-01     1.05687         1.39759    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34201181     iterations=    12 aa      1.11925        0.919307        -3.14154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89681666     iterations=    13 aa    -0.830774        -1.10366        -1.39767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68953732     iterations=    14 aa      1.54350       -0.714406       -0.285758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43102386     iterations=    14 aa     0.176889         2.28461        0.612016    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79736825     iterations=    13 aa     0.607487         2.96430        0.290092    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.80314610     iterations=     9 aa      1.10877       -0.609190        -2.32452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98388005     iterations=     8 aa    -0.223227         1.19692        0.283323    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89977772     iterations=    10 aa    -0.476659        0.432126         1.07270    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34201181     iterations=     9 aa    -0.351787        -2.49031       -0.962488    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.80314610     iterations=    16 aa     0.914712        0.374083       -0.735818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98780946     iterations=    12 aa    -0.647523        -1.62498         1.59658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79736825     iterations=    12 aa    -0.202243        0.146840        -1.82444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68953732     iterations=     7 aa     -1.45693       -0.333123        0.760695    
guidesymopt> BEST orientation guidesym value     -22.80314610     for aa     0.9147115884        0.3740832427       -0.7358180642     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0110303     RMS=    0.7590476303E-02
guidesymcheck> mean and sd:         0.1952116521        0.3202143889 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3113272930        1.3113272930       -3.3996591961
      62        1.5758500590        1.5758500590       -2.7318684538
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68722 E=     -121.2438861693 steps=   91 RMS= 0.76162E-02                               t=     4136.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68723 E=     -120.4071556283 steps=   45 RMS= 0.79404E-02                               t=     4136.8
guidesymcheck> mean and sd:         0.2198775918        0.4237968227 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.8102943705        3.3861444295       -2.8001195230
      61        2.4711583726        3.2055352950       -2.8637939787
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68724 E=     -119.7539879077 steps=   55 RMS= 0.74132E-02                               t=     4136.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68725 E=     -121.5516462925 steps=  116 RMS= 0.65201E-02                               t=     4136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68726 E=    -121.551409019988     steps=   50 RMS= 0.78074E-02 Markov E=    -122.011030280559     t=     4136.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68727 E=    -122.011216513659     steps=   92 RMS= 0.76623E-02 Markov E=    -122.011030280559     t=     4137.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68728 E=    -122.010400089425     steps=   74 RMS= 0.79898E-02 Markov E=    -122.011216513659     t=     4137.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68729 E=    -122.011294694463     steps=  172 RMS= 0.51611E-02 Markov E=    -122.010400089425     t=     4137.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68730 E=    -122.011106350755     steps=   63 RMS= 0.63334E-02 Markov E=    -122.011294694463     t=     4137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68731 E=    -121.079723203776     steps=  114 RMS= 0.68003E-02 Markov E=    -122.011106350755     t=     4137.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68732 E=    -121.023142077410     steps=   98 RMS= 0.72601E-02 Markov E=    -122.011106350755     t=     4137.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68733 E=    -121.736472535454     steps=   78 RMS= 0.60100E-02 Markov E=    -122.011106350755     t=     4137.3
guidesymopt> initial guidesym value for identity orientation=    -19.96464007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.43202841    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78981291     iterations=     6 aa      1.52323         1.55657        -1.26075    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.43202841     iterations=    14 aa     0.319967        0.936446        0.808012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67454032     iterations=     9 aa    -0.986428       -0.215745        -1.31521    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.43202841     iterations=    12 aa     -2.21681       -0.457033       -0.664589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78981291     iterations=    13 aa     -1.23922         1.54764        0.596298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78981291     iterations=     7 aa      1.61322        0.285815E-01     2.29286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68100838     iterations=    17 aa      1.35561         1.34714         1.44579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78981291     iterations=    11 aa      1.11885       -0.708037         1.35616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67454032     iterations=    17 aa      2.24817        0.560305       -0.736214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38201271     iterations=     7 aa      1.75801        -1.49557        0.295211    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.43202841     iterations=    16 aa    -0.837697         1.05989         2.57147    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18457291     iterations=    15 aa    -0.710325        0.870376E-01    -1.64103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84316221     iterations=    11 aa    -0.222358       -0.146513E-01   -0.333759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67454032     iterations=    10 aa      2.15975        0.759369       -0.640735    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.43202841     iterations=    12 aa     0.233533        0.976551        0.980904    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56976881     iterations=    15 aa      1.18274        0.755889         2.26982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04448459     iterations=     9 aa    -0.176119       -0.605947        -1.71906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18457291     iterations=     8 aa    -0.285739       -0.583745        0.743885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29972270     iterations=    10 aa      1.09071        0.511449E-01    -2.28488    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.43202841     iterations=    16 aa    -0.189374        -2.28141        0.754636    
guidesymopt> BEST orientation guidesym value     -22.43202841     for aa    -0.8376967673         1.059888169         2.571474455     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7364725     RMS=    0.6010041382E-02
guidesymcheck> mean and sd:         0.2507448641        0.3888821378 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8419401996        1.8419401996       -3.4930300441
guidesymcheck> mean and sd:         0.2710993285        0.4673248456 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      37        1.9300107814        3.7719509810       -3.4930300441
      61        2.4417735387        3.2706455834       -3.8288594083
guidesymcheck> suggest replacing atom       61 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68734 E=     -119.5202567521 steps=   66 RMS= 0.66319E-02                               t=     4137.4
guidesymcheck> suggest replacing atom       37 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68735 E=     -120.8331997836 steps=  101 RMS= 0.58397E-02                               t=     4137.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68736 E=    -120.127443435023     steps=   82 RMS= 0.78388E-02 Markov E=    -121.736472535454     t=     4137.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68737 E=    -121.221459063639     steps=  101 RMS= 0.75439E-02 Markov E=    -121.736472535454     t=     4137.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68738 E=    -121.737942985966     steps=   68 RMS= 0.40084E-02 Markov E=    -121.736472535454     t=     4137.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68739 E=    -122.009401251903     steps=  132 RMS= 0.65044E-02 Markov E=    -121.737942985966     t=     4137.7
guidesymopt> initial guidesym value for identity orientation=    -19.86892445    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.76624244    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30737292     iterations=     9 aa    -0.504158        0.699556       -0.442256    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85944109     iterations=    13 aa      1.90641        0.607846         2.72939    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37866455     iterations=     8 aa      1.68842         1.45921       -0.236152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30737292     iterations=    10 aa    -0.258483        -2.48203       -0.933625    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.76624244     iterations=    13 aa      2.30149        -1.75794         1.50621    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.76624244     iterations=    13 aa      1.57749        -2.14626         1.38138    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.76624244     iterations=    12 aa      1.10565       -0.215675        -1.78159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30737292     iterations=     9 aa    -0.769428        0.390082        0.452723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94627337     iterations=    15 aa      2.02814       -0.967162         1.37619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96420739     iterations=     8 aa     -1.49614        0.350425       -0.642885    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50612063     iterations=    15 aa     0.664789       -0.871882       -0.352918    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61031329     iterations=     9 aa    -0.901885        -1.62237         2.02277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61031329     iterations=    14 aa    -0.906259         1.26581        -1.14357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50612063     iterations=    14 aa    -0.625180        -1.28366        -2.27009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66381616     iterations=    15 aa     -1.95258         2.53910        0.332899    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85944109     iterations=    10 aa      1.18949       -0.739562         1.45926    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85397424     iterations=    14 aa     -2.13293         1.91569       -0.367630    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.76624244     iterations=    14 aa     0.135875E-01     1.06197         1.41186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66381616     iterations=    11 aa    -0.484653E-01   -0.268980         2.19116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94627337     iterations=    11 aa     0.406579        -1.90822        0.258021    
guidesymopt> BEST orientation guidesym value     -22.76624244     for aa     0.7765644081        0.5804679989       -0.2655834774     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0094013     RMS=    0.6504390902E-02
guidesymcheck> mean and sd:         0.1992194156        0.3241173159 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3301477608        1.3301477608       -3.4283011749
      62        1.5488899037        1.5488899037       -2.7381855039
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68740 E=     -121.2549134573 steps=   94 RMS= 0.61410E-02                               t=     4137.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68741 E=     -120.4074665140 steps=   44 RMS= 0.61124E-02                               t=     4137.8
guidesymcheck> mean and sd:         0.2269193053        0.4343986803 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7605111846        3.3094010883       -2.8046915173
      61        2.5710542577        3.3143769140       -2.8640052151
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68742 E=     -119.7816797916 steps=   70 RMS= 0.61873E-02                               t=     4137.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68743 E=     -121.5518256277 steps=  114 RMS= 0.79435E-02                               t=     4137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68744 E=    -121.370133763577     steps=   77 RMS= 0.51499E-02 Markov E=    -122.009401251903     t=     4137.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68745 E=    -121.519951294156     steps=   97 RMS= 0.71761E-02 Markov E=    -122.009401251903     t=     4138.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68746 E=    -121.253301557808     steps=   77 RMS= 0.75115E-02 Markov E=    -122.009401251903     t=     4138.0
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68747 E=    -121.356254426059     steps=   88 RMS= 0.62854E-02 Markov E=    -122.009401251903     t=     4138.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68748 E=    -122.006171893451     steps=   65 RMS= 0.67247E-02 Markov E=    -122.009401251903     t=     4138.1
guidesymopt> initial guidesym value for identity orientation=    -19.86889537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.82184249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30380460     iterations=    10 aa      2.37163        0.953494         1.03080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77633513     iterations=    10 aa      1.02957       -0.862982         1.18347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77633513     iterations=    13 aa      1.18595       -0.725936         1.43096    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77633513     iterations=    14 aa     -2.24660        0.348802         1.54945    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85762673     iterations=     9 aa     0.161102        -2.28044         1.97311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58936304     iterations=    10 aa     0.936236        -1.58660        -1.16737    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96329034     iterations=    16 aa      1.57595        0.446533        0.170184    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30380460     iterations=    18 aa    -0.941751       -0.824738E-01     1.48359    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.82184249     iterations=    15 aa     0.765946        0.590230       -0.247760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37746593     iterations=     9 aa    -0.591764         2.32071        0.946196    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.82184249     iterations=    15 aa    -0.360646         1.11207         1.98418    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77633513     iterations=    17 aa     0.559427        -1.13472        0.474831    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77633513     iterations=     7 aa     -1.31050       -0.832194        -1.99419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30380460     iterations=    19 aa    -0.960557       -0.431942         2.09431    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.82184249     iterations=    24 aa      1.11124       -0.603374        -2.32063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64800864     iterations=    17 aa    -0.347465         3.07376        0.322661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37746593     iterations=    14 aa     -1.02329         1.31165        -3.19222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64800864     iterations=    14 aa      2.93582       -0.163989       -0.972590E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86196488     iterations=     8 aa      1.68817       -0.969372         1.32843    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.82184249     iterations=     8 aa     0.262980        -2.34739        0.961576    
guidesymopt> BEST orientation guidesym value     -22.82184249     for aa    -0.3606462519         1.112067023         1.984177710     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0061719     RMS=    0.6724746705E-02
guidesymcheck> mean and sd:         0.1912627591        0.3169623850 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3238644916        1.3238644916       -3.3991663419
      62        1.5297662983        1.5297662983       -2.7263677208
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68749 E=     -121.2454734857 steps=   85 RMS= 0.62688E-02                               t=     4138.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68750 E=     -120.4075865218 steps=   46 RMS= 0.53914E-02                               t=     4138.2
guidesymcheck> mean and sd:         0.2161048730        0.4200910760 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7545833556        3.2843496539       -2.8061222424
      61        2.4603307498        3.2044693057       -2.8650076520
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68751 E=     -119.7535426411 steps=   61 RMS= 0.70596E-02                               t=     4138.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68752 E=     -121.5518435676 steps=  106 RMS= 0.68754E-02                               t=     4138.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68753 E=    -121.550784594076     steps=   78 RMS= 0.61551E-02 Markov E=    -122.006171893451     t=     4138.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68754 E=    -122.012139564036     steps=   61 RMS= 0.51970E-02 Markov E=    -122.006171893451     t=     4138.4
guidesymopt> initial guidesym value for identity orientation=    -19.87247221    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.80442141    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.80442141     iterations=    10 aa     0.952250        0.303749       -0.878598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94275522     iterations=     8 aa     -2.71030       -0.375710        0.609136    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86723694     iterations=     9 aa      1.33396        -1.27706        0.996572    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61182308     iterations=    11 aa    -0.593585         1.54493        -1.53507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50548292     iterations=    15 aa      1.32877         2.16924        -1.51644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03253871     iterations=    10 aa      1.34212         1.65721       -0.546232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31726705     iterations=    16 aa    -0.920315E-01    0.933295        -1.42999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31726705     iterations=    12 aa    -0.566606        0.641620       -0.264136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95215231     iterations=     9 aa     -1.01664         1.21718        -1.69136    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.80442141     iterations=    15 aa     -2.35057        0.669229        -1.11841    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.80442141     iterations=    11 aa     0.857243        -2.33051         1.17891    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.80442141     iterations=    13 aa     -1.40373        -1.66643        0.956067E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38351029     iterations=    15 aa     0.630311E-01     2.29643        0.672810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22554230     iterations=    12 aa    -0.847750        0.243644         1.30420    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.80442141     iterations=     8 aa      1.03979       -0.998058        -2.75342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61182308     iterations=     6 aa     -1.38709        0.420287       -0.866414E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22554230     iterations=     8 aa    -0.963769       -0.340823E-01     1.88733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38351029     iterations=    15 aa      2.44586       -0.773108        -1.21493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38351029     iterations=    25 aa    -0.922244       -0.335888        -1.05722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92458023     iterations=    10 aa      1.65575         2.58046       -0.334714    
guidesymopt> BEST orientation guidesym value     -22.80442141     for aa     0.7779635231        0.5755137815       -0.2761237290     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0121396     RMS=    0.5197037559E-02
guidesymcheck> mean and sd:         0.1954974661        0.3209505076 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3506004524        1.3506004524       -3.4092688907
      62        1.5214151655        1.5214151655       -2.7418972585
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68755 E=     -121.2974583078 steps=   87 RMS= 0.68534E-02                               t=     4138.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68756 E=     -120.4073441917 steps=   45 RMS= 0.79798E-02                               t=     4138.5
guidesymcheck> mean and sd:         0.2202858023        0.4258931129 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7733980672        3.2948132327       -2.8047652487
      61        2.5034693186        3.2527168938       -2.8646583372
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68757 E=     -119.7537353005 steps=   60 RMS= 0.71533E-02                               t=     4138.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68758 E=     -121.5511900527 steps=  114 RMS= 0.77318E-02                               t=     4138.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68759 E=    -119.965286227488     steps=  120 RMS= 0.72851E-02 Markov E=    -122.012139564036     t=     4138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68760 E=    -122.011671313659     steps=   52 RMS= 0.59164E-02 Markov E=    -122.012139564036     t=     4138.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68761 E=    -122.008307841425     steps=   61 RMS= 0.75220E-02 Markov E=    -122.011671313659     t=     4138.7
guidesymopt> initial guidesym value for identity orientation=    -19.85725287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.82358513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49607217     iterations=    14 aa     -2.21461       -0.444152         1.08692    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.82358513     iterations=    16 aa     0.199054        -2.34336        0.936910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56182065     iterations=    17 aa     -1.02385         1.12803       -0.963144    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56182065     iterations=    21 aa     0.873674        -1.64052        -1.22635    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.82358513     iterations=    15 aa     0.815009        0.527478       -0.396437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30293345     iterations=    12 aa    -0.777903        0.377482        0.481092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30293345     iterations=     7 aa    -0.900090        0.101152         1.11563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30293345     iterations=    10 aa    -0.166507        -2.47406       -0.906212    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.82358513     iterations=    13 aa     -1.62990        0.781189         3.26447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95847393     iterations=    11 aa     -1.49970        0.356689       -0.640947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49607217     iterations=    18 aa     -2.00441        -1.55446         1.50487    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49607217     iterations=    25 aa     -1.88168        0.873492        0.357912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61696085     iterations=     8 aa    -0.208823        0.890572E-01    -1.32238    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.82358513     iterations=    12 aa    -0.894160         1.06050         2.64158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21514834     iterations=    17 aa    -0.842666        0.233624         1.29873    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94492263     iterations=    22 aa      1.55147        0.372023        -2.28463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92619593     iterations=     7 aa     0.584957E-01   -0.234180       -0.940397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30293345     iterations=    19 aa      2.41735        0.576241        0.916685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56182065     iterations=    13 aa     -1.40339        0.360205       -0.183977E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77749399     iterations=    10 aa    -0.990679        -1.03373        -1.59263    
guidesymopt> BEST orientation guidesym value     -22.82358513     for aa     0.8150090768        0.5274780392       -0.3964372456     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0083078     RMS=    0.7522029476E-02
guidesymcheck> mean and sd:         0.1919715975        0.3181261957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3074258459        1.3074258459       -3.3984189916
      62        1.5356299951        1.5356299951       -2.7310725650
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68762 E=     -121.2459134713 steps=   83 RMS= 0.58687E-02                               t=     4138.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68763 E=     -120.4077227811 steps=   43 RMS= 0.64195E-02                               t=     4138.8
guidesymcheck> mean and sd:         0.2177702453        0.4252288563 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7689089510        3.3045389461       -2.8124019781
      61        2.4977571623        3.2474717461       -2.8658991464
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68764 E=     -119.7540220559 steps=   56 RMS= 0.68512E-02                               t=     4138.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68765 E=     -121.5513313375 steps=   98 RMS= 0.76607E-02                               t=     4138.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68766 E=    -120.904151810049     steps=   97 RMS= 0.62456E-02 Markov E=    -122.008307841425     t=     4139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68767 E=    -122.011196290644     steps=   71 RMS= 0.68151E-02 Markov E=    -122.008307841425     t=     4139.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68768 E=    -120.914534334024     steps=  119 RMS= 0.68941E-02 Markov E=    -122.011196290644     t=     4139.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68769 E=    -120.833897437814     steps=   69 RMS= 0.75758E-02 Markov E=    -122.011196290644     t=     4139.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68770 E=    -122.007280975241     steps=  126 RMS= 0.73162E-02 Markov E=    -122.011196290644     t=     4139.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68771 E=    -122.003825498671     steps=   55 RMS= 0.66109E-02 Markov E=    -122.007280975241     t=     4139.2
guidesymopt> initial guidesym value for identity orientation=    -19.82453625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47749389    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.82648506     iterations=    20 aa     -1.87529        0.634732         3.40209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46316139     iterations=    18 aa     -1.46215       -0.230379        0.638731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98993012     iterations=     7 aa    -0.622464E-01    -1.06143        0.310664    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.82648506     iterations=     9 aa    -0.742430E-01    -2.30413        0.819212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50564754     iterations=    12 aa    -0.714326E-01   -0.236051         2.08798    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46316139     iterations=     9 aa    -0.893077        -2.32703        -2.18563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67366773     iterations=    13 aa     -1.45614       -0.725461        -2.16224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67561462     iterations=    12 aa     -2.15135        0.501028         1.35902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98993012     iterations=    15 aa     -1.51062        0.251088        -2.61265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91152815     iterations=     6 aa     -1.92709        -2.51523        0.374702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19617494     iterations=    20 aa    -0.465219        0.731623       -0.454836E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.82648506     iterations=    12 aa     0.489765        -2.35307         1.04745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46316139     iterations=     8 aa      1.36109         1.39740         1.48257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19617494     iterations=    31 aa     -1.09587       -0.902032         3.04446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47749389     iterations=    11 aa     -1.62553         1.26539        0.771353E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46316139     iterations=     7 aa      1.68939        0.454245        0.739077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94847234     iterations=    11 aa     0.588248        0.447629         2.54124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67366773     iterations=    15 aa     0.418729         1.87994       -0.558114    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27527153     iterations=    15 aa     -2.14180        -2.01691        -1.33472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33960203     iterations=    22 aa      2.40726       -0.490154        -1.14178    
guidesymopt> BEST orientation guidesym value     -22.82648506     for aa    -0.7424302252E-01    -2.304127090        0.8192124806     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0038255     RMS=    0.6610895696E-02
guidesymcheck> mean and sd:         0.2150892775        0.4177690335 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7804138433        1.7804138433       -2.7208707806
      61        2.4285035239        2.4285035239       -3.8259117380
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68772 E=     -119.8699341907 steps=   59 RMS= 0.64214E-02                               t=     4139.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68773 E=     -121.5518084550 steps=  100 RMS= 0.78652E-02                               t=     4139.3
guidesymcheck> mean and sd:         0.1905015392        0.3169454165 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.2844339650        2.1888390581       -3.3413793862
      62        1.5772625392        3.3576763825       -3.5026460462
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68774 E=     -121.2457124343 steps=   78 RMS= 0.78429E-02                               t=     4139.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68775 E=     -120.4077603349 steps=   46 RMS= 0.61837E-02                               t=     4139.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68776 E=    -119.131799134936     steps=  117 RMS= 0.75643E-02 Markov E=    -122.003825498671     t=     4139.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68777 E=    -122.010308438453     steps=   88 RMS= 0.62400E-02 Markov E=    -122.003825498671     t=     4139.5
guidesymopt> initial guidesym value for identity orientation=    -19.82601510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.82161357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47906412     iterations=    12 aa      1.16118        0.910495         2.40961    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20896915     iterations=    12 aa     0.938905        0.779777        -2.65719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71532950     iterations=    10 aa      2.65501        0.133038        -1.91902    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34923765     iterations=    11 aa    -0.886440         2.27311         1.08538    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.82161357     iterations=    11 aa      1.09194       -0.745725        -2.48723    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29478825     iterations=    15 aa     0.885292        -2.15993       -0.487167    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34923765     iterations=    11 aa      2.42096       -0.725172        -1.21527    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.82161357     iterations=    12 aa    -0.791829         1.08112         2.53257    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53048762     iterations=     8 aa    -0.198913       -0.592308E-01    0.941613E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03091572     iterations=    12 aa     0.293611        -2.26443        -1.42423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47906412     iterations=     7 aa     0.463762        -1.01235       -0.754540    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47906412     iterations=    21 aa     -1.28886        -2.66027         1.71497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29478825     iterations=    16 aa    -0.101329        -2.46598       -0.886180    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71532950     iterations=    14 aa     -1.28642         1.47280        0.744329    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53048762     iterations=     9 aa     -3.09399        -1.27490       -0.516124E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29478825     iterations=    11 aa    -0.917582       -0.753606         2.55975    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82760487     iterations=     8 aa      1.72252       -0.944929        0.546290    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.82161357     iterations=    12 aa     0.889089        0.416781       -0.643850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71532950     iterations=    17 aa      1.46754       -0.415931         1.89608    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.82161357     iterations=    13 aa     0.821027        0.518328       -0.414534    
guidesymopt> BEST orientation guidesym value     -22.82161357     for aa    -0.7918292850         1.081123179         2.532572494     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0103084     RMS=    0.6239973147E-02
guidesymcheck> mean and sd:         0.1924641362        0.3186288511 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3183626077        1.3183626077       -3.3969744921
      62        1.5380897580        1.5380897580       -2.7398391679
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68778 E=     -121.2424068742 steps=   92 RMS= 0.71685E-02                               t=     4139.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68779 E=     -120.4074040197 steps=   46 RMS= 0.72210E-02                               t=     4139.6
guidesymcheck> mean and sd:         0.2177762790        0.4240740684 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7737377628        3.3118275208       -2.8042534174
      61        2.4900187974        3.2401229024       -2.8648434555
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68780 E=     -119.8698151963 steps=   61 RMS= 0.70453E-02                               t=     4139.7
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68781 E=     -121.5508645052 steps=  108 RMS= 0.69871E-02                               t=     4139.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68782 E=    -121.725793389717     steps=   66 RMS= 0.66889E-02 Markov E=    -122.010308438453     t=     4139.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68783 E=    -120.514329263006     steps=  143 RMS= 0.70594E-02 Markov E=    -122.010308438453     t=     4139.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68784 E=    -121.317221409241     steps=  106 RMS= 0.78903E-02 Markov E=    -122.010308438453     t=     4139.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68785 E=    -122.021215859861     steps=   57 RMS= 0.62212E-02 Markov E=    -122.010308438453     t=     4140.0
guidesymopt> initial guidesym value for identity orientation=    -19.80389202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.73161409    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32330888     iterations=     9 aa      1.44562         1.58751       -0.568945E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.73161409     iterations=    16 aa     0.230140        0.985588         1.02681    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.73161409     iterations=    14 aa    -0.139602         1.09256         1.67039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49461009     iterations=     9 aa      2.73101        0.964185       -0.257578E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15744455     iterations=    17 aa    -0.859621        0.164075         1.44817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23548011     iterations=    11 aa    -0.957994       -0.304054         1.87186    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.73161409     iterations=    13 aa    -0.774318         1.08792         2.51978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23548011     iterations=    12 aa    -0.268202        0.855973        -1.06301    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43715153     iterations=    10 aa      1.04033       -0.389497        0.658566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43715153     iterations=     8 aa     -1.98826        0.650807        0.503049    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.73161409     iterations=     7 aa     -2.32368        0.904674        -1.19193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43783409     iterations=     6 aa     -1.06511        -1.39912         1.81684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89785062     iterations=     5 aa     0.216646       -0.925949E-01    0.851108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15744455     iterations=    13 aa     -3.09350       -0.767958        -1.24777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32330888     iterations=     7 aa     0.895864        -1.03959         2.49065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43715153     iterations=    11 aa    -0.137174        -1.24758        -1.69379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32330888     iterations=    14 aa     -1.19622        0.529897        -2.31996    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.73161409     iterations=    14 aa     -1.74445        -1.31128       -0.156611    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.73161409     iterations=    13 aa     0.600897        0.755832        0.215280    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15744455     iterations=    22 aa      1.45038        -1.84518        0.515601E-01
guidesymopt> BEST orientation guidesym value     -22.73161409     for aa     0.2301396204        0.9855875999         1.026805059     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0212159     RMS=    0.6221155248E-02
guidesymcheck> mean and sd:         0.2015879222        0.3232340122 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3473755579        1.3473755579       -3.4068102163
      62        1.3766012891        1.3766012891       -2.7916272541
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68786 E=     -121.3438378915 steps=   65 RMS= 0.73897E-02                               t=     4140.0
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68787 E=     -120.4075315858 steps=   45 RMS= 0.72552E-02                               t=     4140.1
guidesymcheck> mean and sd:         0.2237808469        0.4319452758 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.6840551224        3.0606564115       -2.8079592207
      61        2.6084348069        3.3856643154       -2.8649429622
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68788 E=     -120.1130615827 steps=   79 RMS= 0.66038E-02                               t=     4140.1
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68789 E=     -121.5515958687 steps=  118 RMS= 0.65276E-02                               t=     4140.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68790 E=    -120.464949077698     steps=   87 RMS= 0.67320E-02 Markov E=    -122.021215859861     t=     4140.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68791 E=    -120.050261305447     steps=   85 RMS= 0.52002E-02 Markov E=    -122.021215859861     t=     4140.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68792 E=    -120.846476523709     steps=   78 RMS= 0.73281E-02 Markov E=    -122.021215859861     t=     4140.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68793 E=    -121.357372128615     steps=  120 RMS= 0.52428E-02 Markov E=    -122.021215859861     t=     4140.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68794 E=    -121.960511464820     steps=   59 RMS= 0.72737E-02 Markov E=    -122.021215859861     t=     4140.4
guidesymopt> initial guidesym value for identity orientation=    -19.89235859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46771460    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.50179089     iterations=     9 aa    -0.536077        -2.16755        0.603559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38269116     iterations=    10 aa     -1.46283        0.973817E-01    0.238542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91433361     iterations=    16 aa    -0.836701         1.43518        -1.99894    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.50179089     iterations=    10 aa    -0.143341         1.10143         1.65216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58294790     iterations=     8 aa      1.65436         1.56826        -1.37162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77251736     iterations=     7 aa     -1.30111        -2.36200       -0.275658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46771460     iterations=    13 aa    -0.277905        0.159306        -1.83734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07774050     iterations=     8 aa      2.15708       -0.110138        -1.32435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46771460     iterations=    15 aa     0.837833E-01   -0.379644         2.74254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46771460     iterations=    17 aa      2.52833         1.34887        0.339817E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18117600     iterations=    22 aa     -1.21411        0.543038        -2.27376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13148401     iterations=    14 aa      1.10884        -2.14784       -0.188656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10049996     iterations=     6 aa    -0.753650E-01    0.942278        -1.45626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46771460     iterations=     6 aa    -0.967445E-01   -0.297759         1.69156    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38269116     iterations=     5 aa     -1.34687       -0.849249         1.24342    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07774050     iterations=     8 aa     -1.38804       -0.140191        -1.50184    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90381172     iterations=    16 aa    -0.687782E-01   -0.283597        -3.10924    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.50179089     iterations=    11 aa      1.10416       -0.768048        -2.50250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04674909     iterations=    10 aa    -0.806741       -0.880807        0.144578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64227003     iterations=    12 aa    -0.126838        -1.29047       -0.401016    
guidesymopt> BEST orientation guidesym value     -22.50179089     for aa    -0.5360773610        -2.167547581        0.6035591942     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9605115     RMS=    0.7273742229E-02
guidesymcheck> mean and sd:         0.2262391368        0.3942638295 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5014869472        1.5014869472       -3.0725055840
      61        2.4662362014        2.4662362014       -3.7902322753
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68795 E=     -120.0416125557 steps=   81 RMS= 0.75210E-02                               t=     4140.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68796 E=     -121.2516816992 steps=   61 RMS= 0.56608E-02                               t=     4140.5
guidesymcheck> mean and sd:         0.2133972324        0.3183418611 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        1.1740863713        1.3469890401       -3.6444022357
      45        1.3027143993        2.2278719591       -3.3445090147
      62        1.4757484116        2.9772353589       -3.6780126495
guidesymcheck> suggest replacing atom       62 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68797 E=     -121.2619987898 steps=  122 RMS= 0.65967E-02                               t=     4140.6
guidesymcheck> suggest replacing atom       56 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68798 E=     -120.7156805349 steps=   57 RMS= 0.72385E-02                               t=     4140.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68799 E=    -120.518998081129     steps=   66 RMS= 0.65813E-02 Markov E=    -121.960511464820     t=     4140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68800 E=    -120.771722635589     steps=   56 RMS= 0.67613E-02 Markov E=    -121.960511464820     t=     4140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68801 E=    -121.961057914019     steps=   58 RMS= 0.75924E-02 Markov E=    -121.960511464820     t=     4140.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68802 E=    -121.964292666866     steps=   68 RMS= 0.74903E-02 Markov E=    -121.961057914019     t=     4140.8
guidesymopt> initial guidesym value for identity orientation=    -19.97320928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54483627    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08764170     iterations=     6 aa      1.70075        -1.45253        0.591991    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96880166     iterations=     9 aa      1.40387        -2.85977        0.785835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52928761     iterations=    10 aa     -1.34866        0.532388       -0.215424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97399552     iterations=     8 aa    -0.895403         1.33844        -1.89953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50537847     iterations=    11 aa    -0.446766         2.06168       -0.743043    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.66128646     iterations=    14 aa     -1.60777       -0.584537        -2.61059    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.33340536     iterations=     9 aa    -0.393950         1.11842         2.00911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76548551     iterations=    11 aa     0.867473       -0.350168         2.29683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37096866     iterations=    16 aa    -0.462678E-01    -1.10992         1.26113    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66183563     iterations=    15 aa     -1.92849       -0.163737        -2.57745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50537847     iterations=    10 aa    -0.929826E-01    -1.25749        -1.56529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20785944     iterations=    13 aa      1.82209        -1.41082        0.159173E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.33340536     iterations=    15 aa    -0.267626         1.11217         1.82945    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66183563     iterations=    13 aa     -2.43186       -0.123494         1.81949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20785944     iterations=    15 aa    -0.785903        0.319459        0.542163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99381571     iterations=     6 aa      1.36092        0.553456        -2.09162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54483627     iterations=     8 aa      2.14807         1.93054        0.139587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99381571     iterations=    11 aa     -1.03376        0.806124         1.52684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24387609     iterations=    15 aa      1.32595        -2.01427       -0.960653E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66128646     iterations=     8 aa      1.60130        0.434458         2.52565    
guidesymopt> BEST orientation guidesym value     -22.33340536     for aa    -0.3939495162         1.118416491         2.009108550     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9642927     RMS=    0.7490252233E-02
guidesymcheck> mean and sd:         0.2336922433        0.3245628233 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3158051186        1.3158051186       -3.4760050903
      62        1.3210383527        1.3210383527       -3.1162872421
guidesymcheck> suggest replacing atom       62 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68803 E=     -121.7124529472 steps=  123 RMS= 0.72171E-02                               t=     4140.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68804 E=     -120.6358530179 steps=   69 RMS= 0.50527E-02                               t=     4140.9
guidesymcheck> mean and sd:         0.2506480798        0.3993013921 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.3340441645        2.9621478752       -3.3269330596
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68805 E=    -120.571303215782     steps=  121 RMS= 0.76017E-02 Markov E=    -121.964292666866     t=     4141.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68806 E=    -121.963686023580     steps=   74 RMS= 0.60580E-02 Markov E=    -121.964292666866     t=     4141.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68807 E=    -121.964560112590     steps=   61 RMS= 0.71788E-02 Markov E=    -121.963686023580     t=     4141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68808 E=    -121.963187302484     steps=   66 RMS= 0.56536E-02 Markov E=    -121.964560112590     t=     4141.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68809 E=    -120.327337021424     steps=   79 RMS= 0.72131E-02 Markov E=    -121.963187302484     t=     4141.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68810 E=    -121.957871663086     steps=   89 RMS= 0.78735E-02 Markov E=    -121.963187302484     t=     4141.2
guidesymopt> initial guidesym value for identity orientation=    -19.85043667    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.52602157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53987682     iterations=     7 aa     -1.17493         1.72967       -0.322379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90553591     iterations=     6 aa     -2.79984        0.891814       -0.347206E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.52602157     iterations=    11 aa    -0.565455         1.11951         2.24022    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96656108     iterations=    11 aa     0.200239       -0.607398        -1.42218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20193322     iterations=    12 aa     -1.40548        0.402529       -0.137875    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96656108     iterations=    12 aa    -0.617824E-02   -0.707416        -2.05041    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53987682     iterations=    10 aa    -0.354739        -1.25959        -2.00974    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17803433     iterations=    14 aa     -1.33041       -0.153125        0.809349    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.52602157     iterations=    14 aa     0.626980        -2.33823         1.10639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28236800     iterations=    12 aa      1.71321         2.30481        0.213036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53987682     iterations=     9 aa     0.848583       -0.647146        0.105460    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53987682     iterations=    13 aa     -1.81764         1.01947        0.242924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87927806     iterations=    14 aa      1.80043        -1.30737         1.17738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78129444     iterations=     9 aa    -0.667682        -1.46042       -0.422460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32945044     iterations=    24 aa     0.441285E-01     1.84785       -0.197942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53987682     iterations=    10 aa     -2.15867        -1.07016         1.30980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16727318     iterations=    14 aa      1.55364        -1.67288       -0.112834    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53987682     iterations=    20 aa     -1.97921        0.717290        0.440398    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20193322     iterations=    13 aa    -0.823595         1.39008        -1.34558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15654515     iterations=     8 aa    -0.931119        0.390059        0.405720    
guidesymopt> BEST orientation guidesym value     -22.52602157     for aa     0.6269797314        -2.338229578         1.106390230     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9578717     RMS=    0.7873467541E-02
guidesymcheck> mean and sd:         0.2123389704        0.3455793229 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.5315932311        1.5315932311       -3.0598320285
      56        1.9037247520        1.9037247520       -3.5350389681
guidesymcheck> suggest replacing atom       56 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68811 E=     -120.1473011665 steps=   69 RMS= 0.74257E-02                               t=     4141.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68812 E=     -121.0585487384 steps=   91 RMS= 0.70259E-02                               t=     4141.3
guidesymcheck> mean and sd:         0.2502869675        0.5222795643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.6771089600        4.6113479651       -3.7918239939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68813 E=    -119.803739181285     steps=  123 RMS= 0.74045E-02 Markov E=    -121.957871663086     t=     4141.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68814 E=    -121.350190593829     steps=  136 RMS= 0.76298E-02 Markov E=    -121.957871663086     t=     4141.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68815 E=    -121.071732570540     steps=   75 RMS= 0.42545E-02 Markov E=    -121.957871663086     t=     4141.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68816 E=    -120.940265175909     steps=   59 RMS= 0.64639E-02 Markov E=    -121.957871663086     t=     4141.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68817 E=    -121.959466423551     steps=   61 RMS= 0.69318E-02 Markov E=    -121.957871663086     t=     4141.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68818 E=    -122.008748515100     steps=   94 RMS= 0.59440E-02 Markov E=    -121.959466423551     t=     4141.6
guidesymopt> initial guidesym value for identity orientation=    -19.77603944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47088250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93928449     iterations=     9 aa      1.86690         1.21383       -0.887970    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35083181     iterations=    10 aa     0.170857         1.94156        -2.18352    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.73620700     iterations=    15 aa     -1.04812        -1.92614        0.323674    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28775213     iterations=    24 aa     0.560067         2.03715        0.534865    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.73620700     iterations=    12 aa     0.646718        0.719586        0.941925E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.73620700     iterations=    13 aa     0.481600        0.851255        0.493922    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55453212     iterations=    12 aa     -1.60527       -0.545530        -2.25822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88660211     iterations=     9 aa    -0.239808       -0.289651        -2.82803    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.73620700     iterations=     9 aa     -1.87601        -1.12651       -0.280686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28775213     iterations=    16 aa     0.404309         2.09133        0.626247    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47088250     iterations=    13 aa     0.751484       -0.778678       -0.186335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47088250     iterations=     8 aa    -0.608859         2.05189       -0.706213    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.73620700     iterations=    14 aa      1.09980       -0.719694        -2.45109    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.73620700     iterations=    15 aa      1.02028        0.151947        -1.17261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33592741     iterations=    20 aa    -0.109002        0.253112        -2.65702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28775213     iterations=    16 aa      1.30332         1.60592        0.320176E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55453212     iterations=     9 aa    -0.618676         1.77750        0.282171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74473400     iterations=     9 aa      1.77406         1.62275       -0.793833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33592741     iterations=    17 aa    -0.373061E-01   -0.263075         2.50853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55453212     iterations=     8 aa      1.47708       -0.457241         1.90917    
guidesymopt> BEST orientation guidesym value     -22.73620700     for aa     -1.876006914        -1.126507802       -0.2806862930     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0087485     RMS=    0.5944031414E-02
guidesymcheck> mean and sd:         0.2381418226        0.4627550072 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      56        1.7605685946        1.7605685946       -3.6532439808
      62        1.7729962098        1.7729962098       -2.7362021594
      61        2.5330101307        2.5330101307       -3.8386129507
guidesymcheck> suggest replacing atom       61 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68819 E=     -122.0120222343 steps=   49 RMS= 0.47117E-02                               t=     4141.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68820 E=     -120.8375500069 steps=   53 RMS= 0.62824E-02                               t=     4141.7
guidesymcheck> mean and sd:         0.2263539809        0.4309519366 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.5927662752        3.3657624850       -2.6418930731
      61        2.5654995011        5.0985096319       -3.3378406334
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68821 E=     -119.8057948515 steps=   57 RMS= 0.59048E-02                               t=     4141.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68822 E=     -121.1053538898 steps=  114 RMS= 0.48154E-02                               t=     4141.8
guidesymcheck> new minimum improves the energy from     -122.0087485     to     -122.0120222    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68823 E=    -122.019373378711     steps=   61 RMS= 0.76099E-02 Markov E=    -122.012022234289     t=     4141.8
guidesymopt> initial guidesym value for identity orientation=    -19.84097132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69678726    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.69678726     iterations=    14 aa    -0.709943         1.10084         2.42896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24350030     iterations=     8 aa      1.13348        -1.39417       -0.988147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14816688     iterations=    11 aa     0.607088       -0.205613E-01    0.976978    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99309144     iterations=    14 aa     -1.44055        0.419210       -0.741178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68616831     iterations=    13 aa    -0.702836        0.359269       -0.954867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97359537     iterations=    12 aa     0.550803        -1.51309         2.13411    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.69678726     iterations=    17 aa      1.09399       -0.782903        -2.52111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33843827     iterations=    23 aa     -1.41104        -2.26282         1.48281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02567107     iterations=    23 aa     0.259404        0.259127         1.59162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32115653     iterations=    14 aa     0.177636        -1.08873         1.48975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22605453     iterations=     9 aa     0.781201        0.912111        -1.99564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22753461     iterations=    10 aa    -0.293639       -0.973633E-01   -0.470654    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97717570     iterations=    19 aa     0.902618         1.93387       -0.189328    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.69678726     iterations=     8 aa     0.919685        0.377470       -0.734160    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.69678726     iterations=    14 aa    -0.930339         1.05974         2.67093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97717570     iterations=    14 aa     0.917753       -0.827220         1.99744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54706159     iterations=    16 aa     0.700916       -0.847750       -0.333155    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54706159     iterations=    15 aa     0.558507E-01    -1.21672        -1.47629    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46373481     iterations=    16 aa     0.553207E-01     1.85666       -0.177547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41167000     iterations=    11 aa      1.76954        -1.49394        0.483024E-01
guidesymopt> BEST orientation guidesym value     -22.69678726     for aa    -0.7099430037         1.100835951         2.428964681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0193734     RMS=    0.7609864321E-02
guidesymcheck> mean and sd:         0.2260156160        0.4363115649 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6812784932        1.6812784932       -2.7854615978
      61        2.6663301201        2.6663301201       -3.8410941542
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68824 E=     -120.3978933150 steps=   86 RMS= 0.67313E-02                               t=     4141.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68825 E=     -120.5981096891 steps=   64 RMS= 0.79036E-02                               t=     4142.0
guidesymcheck> mean and sd:         0.2214512656        0.4252827563 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7162492974        3.3975277906       -2.3715982083
      61        2.4898079352        5.1561380553       -2.7343538287
guidesymcheck> suggest replacing atom       61 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68826 E=     -119.5481613446 steps=   90 RMS= 0.57129E-02                               t=     4142.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68827 E=     -121.2649903798 steps=   56 RMS= 0.73224E-02                               t=     4142.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68828 E=    -121.896920134564     steps=   79 RMS= 0.60942E-02 Markov E=    -122.019373378711     t=     4142.1
guidesymopt> initial guidesym value for identity orientation=    -19.75750550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.72894254    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.72894254     iterations=    12 aa     0.476283        -2.34436         1.06151    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26087568     iterations=     9 aa    -0.695036E-01    0.211492        -2.35719    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05641494     iterations=    12 aa     -1.34195       -0.745473         1.41699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85661592     iterations=     5 aa     0.201829       -0.160670        0.626603E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48385057     iterations=    10 aa      1.20385         1.38802        -1.04615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26526604     iterations=    12 aa    -0.969081       -0.294530       -0.910117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26526604     iterations=    14 aa      1.07854         1.89762        0.300308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10673304     iterations=    17 aa      1.22275        -1.78870       -0.915932E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55301884     iterations=    13 aa     -2.42400       -0.147505        0.812524    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.72894254     iterations=     9 aa      1.12975       -0.373090        -1.99680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26087568     iterations=    12 aa    -0.169120        0.470132E-01   -0.399274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14031832     iterations=     8 aa      1.55765       -0.705044       -0.325858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96253067     iterations=    10 aa     -1.39424        -1.16978       -0.754855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33561392     iterations=    11 aa     -1.07592       -0.907160        -2.08611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05641494     iterations=    10 aa     0.648472         1.86624        -2.40052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10035848     iterations=    10 aa     0.528048        0.608434         2.76439    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14031832     iterations=    12 aa    -0.599890         1.55179        -1.58747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33561392     iterations=    21 aa    -0.726479         1.88448        0.497056E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18714858     iterations=    12 aa     0.651238        0.834073        -2.39082    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.72894254     iterations=     9 aa     -2.16852         1.49094        -1.37671    
guidesymopt> BEST orientation guidesym value     -22.72894254     for aa     0.7456074512        0.6343312901       -0.1471260715     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8969201     RMS=    0.6094216941E-02
guidesymcheck> mean and sd:         0.2106572858        0.4200358085 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        2.9131055292        2.9131055292       -3.5948658234
guidesymcheck> mean and sd:         0.2119222423        0.4068286720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.7706456226        5.6837511518       -3.5948658234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68829 E=    -121.940506368740     steps=   58 RMS= 0.51632E-02 Markov E=    -121.896920134564     t=     4142.2
guidesymopt> initial guidesym value for identity orientation=    -19.79231750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.76180691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27191757     iterations=    13 aa      1.91059         1.07739       -0.477147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14598492     iterations=     7 aa    -0.338429       -0.751776        -2.73318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59545445     iterations=    17 aa     0.839424       -0.276644        0.823814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07093782     iterations=    11 aa     -1.25003        0.214270        -1.19022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90471298     iterations=    12 aa     0.941446         1.29366         1.33455    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.76180691     iterations=    11 aa     0.982984        -1.20244        -2.91497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26801485     iterations=    31 aa    -0.334888       -0.941205        0.790278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27191757     iterations=    13 aa    -0.846575       -0.546049       -0.653345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27191757     iterations=    14 aa     0.342242        -1.08636         1.71685    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.76180691     iterations=    15 aa     -2.10472       -0.687998       -0.522335    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.76180691     iterations=    13 aa     0.721944        0.656564       -0.710562E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20035784     iterations=     9 aa     0.617389        -1.85392        -1.49792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01186578     iterations=     9 aa    -0.821195         1.82575         2.02439    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26801485     iterations=    12 aa     0.961632E-01    -1.08738         1.56937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42171800     iterations=    13 aa     0.521214        -1.36821        0.597882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97925655     iterations=    10 aa     -1.08116        -1.43562       -0.461199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91810792     iterations=    14 aa     -2.33931       -0.681949        -1.93107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07093782     iterations=    22 aa      1.88757        0.566601       -0.288259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78244183     iterations=     9 aa      1.13234        -1.47930         1.89883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42171800     iterations=     8 aa     -1.96339        0.696089         1.71683    
guidesymopt> BEST orientation guidesym value     -22.76180691     for aa     0.9900406888        0.2459052616       -0.9772662393     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9405064     RMS=    0.5163246008E-02
guidesymcheck> mean and sd:         0.1881156132        0.2890401730 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.3184876011        1.3184876011       -3.4280893992
      62        1.4667156611        1.4667156611       -3.5658301231
guidesymcheck> suggest replacing atom       62 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68830 E=     -121.8400567343 steps=  109 RMS= 0.77317E-02                               t=     4142.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68831 E=     -120.8813146500 steps=  110 RMS= 0.66941E-02                               t=     4142.3
guidesymcheck> mean and sd:         0.2177281523        0.4354887202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        3.0645573912        4.5312730523       -3.4347289647
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68832 E=    -119.697506316725     steps=  106 RMS= 0.61443E-02 Markov E=    -121.940506368740     t=     4142.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68833 E=    -120.429611473140     steps=  124 RMS= 0.72039E-02 Markov E=    -121.940506368740     t=     4142.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68834 E=    -121.914813510321     steps=  101 RMS= 0.78632E-02 Markov E=    -121.940506368740     t=     4142.5
guidesymopt> initial guidesym value for identity orientation=    -19.86612017    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.02454402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57069640     iterations=    10 aa     0.199281        -1.09534         1.50287    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79653005     iterations=    14 aa     0.690056E-01   -0.573709        -2.52017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26600428     iterations=    12 aa      1.03490        0.195420         1.81649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57069640     iterations=    10 aa     -1.22348        0.536770        -2.38137    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15294036     iterations=    12 aa     -1.97302        0.696169         1.09193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25476132     iterations=    14 aa      1.28126        -1.73079       -0.430285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35796735     iterations=     9 aa    -0.136713        -1.26536        -1.81263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57069640     iterations=    11 aa     -1.14185       -0.564380E-02    -1.66205    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57069640     iterations=    14 aa    -0.412659       -0.918535        0.413211    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12442415     iterations=    13 aa      1.44884       -0.397995       -0.521573    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25513278     iterations=    10 aa      1.00578       -0.918509E-01    0.546636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25995814     iterations=    11 aa     -1.18324       -0.302738         2.04763    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01568341     iterations=     8 aa     -2.36778       -0.652728       -0.237655E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57069640     iterations=    11 aa    -0.546344       -0.837303        0.128027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79275626     iterations=     5 aa     -2.18225         1.80751       -0.285782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57069640     iterations=    21 aa      1.51443        -2.78320        -1.57560    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.02454402     iterations=    12 aa     0.202937        -2.33793        0.955585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29357232     iterations=    19 aa     0.270975        0.973753        -2.03170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57069640     iterations=    11 aa      2.29142        0.221344       -0.923942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00806441     iterations=    12 aa      1.85616        0.415228        -1.81655    
guidesymopt> BEST orientation guidesym value     -23.02454402     for aa     0.2029369749        -2.337927482        0.9555854048     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9148135     RMS=    0.7863170785E-02
guidesymcheck> mean and sd:         0.1380721020        0.2710924711 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      15        1.1762324968        1.1762324968       -3.7424857874
      61        1.2922964268        1.2922964268       -1.7106612763
      27        1.3096804057        1.3096804057       -3.8333200366
guidesymcheck> suggest replacing atom       27 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68835 E=     -121.9154213416 steps=   64 RMS= 0.60484E-02                               t=     4142.6
guidesymcheck> suggest replacing atom       15 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68836 E=     -120.9072830315 steps=  133 RMS= 0.74851E-02                               t=     4142.6
guidesymcheck> mean and sd:         0.1379107649        0.2714938859 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      42        1.1197834813        1.1397069291       -2.9828886719
      27        1.2246197839        2.5343001896       -3.5155856094
      61        1.4234804910        2.7157769178       -2.8138948349
guidesymcheck> suggest replacing atom       61 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68837 E=     -121.5866254232 steps=   60 RMS= 0.64877E-02                               t=     4142.7
guidesymcheck> suggest replacing atom       42 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68838 E=     -121.3930187035 steps=   88 RMS= 0.67681E-02                               t=     4142.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68839 E=    -121.851494704481     steps=   63 RMS= 0.64415E-02 Markov E=    -121.914813510321     t=     4142.7
guidesymopt> initial guidesym value for identity orientation=    -19.96272756    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.62082761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07539616     iterations=     7 aa     0.163779         1.53250        0.996119E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69103462     iterations=     8 aa     0.104165        -1.16976        -1.48111    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.62082761     iterations=    16 aa     0.220178        0.971208         1.03561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69103462     iterations=    13 aa     0.811026         2.33252        -1.36577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07658625     iterations=     7 aa      1.94710       -0.632341E-01    0.352153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07539616     iterations=    11 aa     -1.01270        -1.30794       -0.754680    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20955662     iterations=     7 aa    -0.717476        -1.62936        -2.39719    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57730787     iterations=    13 aa      2.20585         1.60897         1.16582    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18806259     iterations=    14 aa     0.260461       -0.271407E-01    -1.44419    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48440791     iterations=    18 aa      2.15552         1.70584         1.51828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25866945     iterations=    12 aa    -0.142394       -0.455200E-01     2.08046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99360509     iterations=    10 aa     -1.20138         1.65178         1.12643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57730787     iterations=    10 aa      1.69371        -1.58159       -0.280398E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69103462     iterations=    22 aa     -2.19935       -0.103452        0.829847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25866945     iterations=     7 aa    -0.133886       -0.129810         2.99912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37021376     iterations=    13 aa     0.867127        -2.08644       -0.557327E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69103462     iterations=    10 aa      1.00325       -0.372854        0.543055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07658625     iterations=    16 aa     0.489547        -2.14703        -1.32003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48440791     iterations=    18 aa      1.61816        -1.40077        0.219148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69103462     iterations=    12 aa     0.504043E-01     2.29461        -1.07779    
guidesymopt> BEST orientation guidesym value     -22.62082761     for aa     0.2201777427        0.9712080791         1.035610218     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8514947     RMS=    0.6441504782E-02
guidesymcheck> mean and sd:         0.2001757281        0.3358415097 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.4227015464        1.4227015464       -3.4824453560
      42        1.8085281356        1.8085281356       -3.2262841406
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.1103342        -122.0619067    
guidesymcheck> suggest Qu      68840 E=     -122.1103341527 steps=   87 RMS= 0.61215E-02                               t=     4142.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68841 E=     -120.9959353144 steps=   43 RMS= 0.75818E-02                               t=     4142.9
guidesymcheck> mean and sd:         0.1802167150        0.2599674621 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        0.9613192632        1.5343656272       -3.6355761301
      27        1.0153101595        1.0421323099       -3.6364439066
      61        1.1182333775        2.1918080141       -3.3217996888
guidesymcheck> suggest replacing atom       61 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68842 E=     -119.8790902242 steps=   47 RMS= 0.67032E-02                               t=     4142.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68843 E=     -121.1269504779 steps=   96 RMS= 0.54038E-02                               t=     4143.0
guidesymcheck> new minimum improves the energy from     -121.8514947     to     -122.1103342    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68844 E=    -120.367873321521     steps=  161 RMS= 0.69079E-02 Markov E=    -122.110334152671     t=     4143.0
guidesymopt> initial guidesym value for identity orientation=    -19.72275280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33770108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96205269     iterations=     8 aa      2.23953         1.48576       -0.256942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32155366     iterations=    11 aa     -1.60337         1.31446       -0.333436E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96205269     iterations=     9 aa     0.491904       -0.465210         2.72202    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32155366     iterations=     8 aa     -2.20100       -0.535005         1.04801    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33770108     iterations=    14 aa     0.840322         1.07113        -2.51953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83715398     iterations=     9 aa     -1.44574       -0.141275        0.307783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81857426     iterations=    16 aa    -0.639823         1.30804         1.32829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03076321     iterations=     8 aa     -1.41095        -2.75607       -0.186402    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.62547405     iterations=    13 aa    -0.545528       -0.663388       -0.179428    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.62547405     iterations=    14 aa     -1.07070        0.301237        -2.31061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86090174     iterations=     8 aa     -2.76142       -0.605468E-01   -0.424157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33770108     iterations=    12 aa     -1.01127        0.230479         1.09537    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.78041537     iterations=    11 aa     0.147992         1.03477         1.17456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62547405     iterations=    19 aa      2.42766        0.304692       -0.842892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88648930     iterations=    11 aa     -2.43234         1.74003       -0.292494    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.78041537     iterations=    16 aa     0.627090        0.754217        0.166749    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32155366     iterations=    20 aa    -0.921403E-01    -1.24128        -1.75355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53182617     iterations=     8 aa     -2.53996        0.729567        0.972201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85296884     iterations=    15 aa    -0.495829         2.60990       -0.689952    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.78041537     iterations=    16 aa     -1.67648        -1.36884       -0.117144    
guidesymopt> BEST orientation guidesym value     -22.78041537     for aa     0.1479923266         1.034768812         1.174557034     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.1103342     RMS=    0.6907870799E-02
guidesymcheck> mean and sd:         0.1400761637        0.2389703282 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6554158666        1.6554158666       -3.6021693375
guidesymcheck> mean and sd:         0.1413025827        0.2178564560 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        0.9874984470        2.6429143137       -3.6021693375
      62        1.1594061871        1.8338186403       -2.3711941897
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68845 E=     -121.8534471822 steps=   68 RMS= 0.63994E-02                               t=     4143.1
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68846 E=     -121.8000271564 steps=   63 RMS= 0.73906E-02                               t=     4143.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68847 E=    -121.502674704483     steps=   85 RMS= 0.46810E-02 Markov E=    -122.110334152671     t=     4143.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68848 E=    -120.559368119539     steps=   75 RMS= 0.73983E-02 Markov E=    -122.110334152671     t=     4143.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68849 E=    -121.508403909810     steps=   72 RMS= 0.63302E-02 Markov E=    -122.110334152671     t=     4143.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.2781086        -122.1876420    
 Qu      68850 E=    -122.278108610941     steps=   61 RMS= 0.48350E-02 Markov E=    -122.110334152671     t=     4143.3
guidesymopt> initial guidesym value for identity orientation=    -19.93842281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.95715148    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06655552     iterations=     9 aa     -1.44700        0.985654E-01    0.100543    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07033537     iterations=     9 aa    -0.533807         1.93760        -1.75042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60325534     iterations=     8 aa    -0.569849         2.05472       -0.758696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61679608     iterations=    11 aa    -0.964155       -0.441286        -2.32297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61218370     iterations=     9 aa      1.76775        -1.52371        0.449219E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71799442     iterations=    18 aa    -0.775052       -0.497343       -0.777154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29891454     iterations=     9 aa    -0.665531         1.72797       -0.191266E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36575305     iterations=    10 aa     -2.12452       -0.699242        0.872965    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71799442     iterations=    12 aa     -2.47442         1.45745         1.37810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16706429     iterations=     9 aa      1.66565        -1.11010         1.46554    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71799442     iterations=    13 aa    -0.446162       -0.777458        0.115181    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.95715148     iterations=     7 aa      1.04078        0.102025        -1.23568    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.95715148     iterations=    10 aa     0.506499        -2.35424         1.07866    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.95715148     iterations=    19 aa     0.971345        0.280045       -0.903168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61218370     iterations=    13 aa      2.23569         1.62062         1.16025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71799442     iterations=    15 aa     -1.13879        0.512512        -2.56586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29891454     iterations=     6 aa    -0.709741         1.71028        0.166967E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20065686     iterations=     7 aa     -1.08247        0.582493       -0.292747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06313540     iterations=    11 aa     0.154577        0.148525        0.952542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61218370     iterations=    14 aa     0.626399        0.937633        -2.59990    
guidesymopt> BEST orientation guidesym value     -23.95715148     for aa      1.059738150        0.3826144136E-01    -1.346985080     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2781086     RMS=    0.4834986295E-02
guidesymcheck> mean and sd:         0.0611873864        0.1476629346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.0362436417        1.0362436417       -2.4639384976
guidesymcheck> mean and sd:         0.0613264380        0.1485823898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.0451429413        2.0813865830       -2.4639384976
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.2719660        -122.1876420    
 Qu      68851 E=    -122.271966048752     steps=   66 RMS= 0.77989E-02 Markov E=    -122.278108610941     t=     4143.4
guidesymopt> initial guidesym value for identity orientation=    -19.95717356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.97458678    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69484882     iterations=    11 aa      2.18096        0.834756       -0.654550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19730789     iterations=     9 aa      1.53211        -1.20764         1.39231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59749673     iterations=    10 aa     0.647502       -0.908737       -0.480960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28653504     iterations=    12 aa     0.488434        -1.20966        0.136246E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59749673     iterations=    13 aa     -2.06153        -1.25220         1.39892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69484882     iterations=    14 aa     -1.13751        0.509467        -2.56769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15203495     iterations=     8 aa     0.454838        -2.19184       -0.903761    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.97458678     iterations=    12 aa     0.452659        0.879217        0.594534    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.97458678     iterations=    15 aa     0.795703        0.565950       -0.282438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59749673     iterations=    20 aa     -2.04568        0.430704        0.589282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69484882     iterations=    10 aa      1.00870         2.01205        0.124679    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.97458678     iterations=    15 aa     0.375831E-01     1.06626         1.39544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69484882     iterations=    19 aa    -0.176128       -0.898136        0.720595    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.97458678     iterations=    22 aa     -1.97670       -0.948690       -0.369495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07756177     iterations=     6 aa     -1.20281        -1.07654         1.37562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34558578     iterations=    16 aa     0.150117        -1.20799        -1.80807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34558578     iterations=     9 aa    -0.485201        -1.39109        -2.57181    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19730789     iterations=    15 aa     0.784694         1.24282       -0.800770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59749673     iterations=     8 aa     -2.00879        0.536723        0.524330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59490693     iterations=    13 aa    -0.345901        0.746825       -0.709346    
guidesymopt> BEST orientation guidesym value     -23.97458678     for aa      1.076754157       -0.3247757607E-01    -1.464103605     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2719660     RMS=    0.7798943266E-02
guidesymcheck> mean and sd:         0.0585508535        0.1394296336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        0.9729193692        0.9729193692       -2.6741669645
guidesymcheck> mean and sd:         0.0585894909        0.1396831217 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        0.9753921654        1.9483115346       -2.6741669645
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68852 E=    -121.577065526947     steps=   92 RMS= 0.73120E-02 Markov E=    -122.271966048752     t=     4143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68853 E=    -121.020799016661     steps=   67 RMS= 0.78877E-02 Markov E=    -122.271966048752     t=     4143.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68854 E=    -120.868670804454     steps=   82 RMS= 0.59914E-02 Markov E=    -122.271966048752     t=     4143.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.5186307        -122.2781086    
 Qu      68855 E=    -122.518630697630     steps=   90 RMS= 0.70602E-02 Markov E=    -122.271966048752     t=     4143.6
guidesymopt> initial guidesym value for identity orientation=    -19.94338893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.64883327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.64883327     iterations=    14 aa    -0.781546        -2.08912        0.480511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22263350     iterations=     9 aa    -0.308377        -2.12288         1.48696    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.64883327     iterations=    14 aa    -0.550952        -2.18694        0.600233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10185462     iterations=    11 aa     0.122521        -2.17280        -1.96396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16889287     iterations=    13 aa    -0.266471         1.28672        0.870325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50391059     iterations=     7 aa    -0.224558        -1.25970        -1.91399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53976768     iterations=     7 aa     -1.09888       -0.162142        -1.46243    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.64883327     iterations=    11 aa      1.07991       -0.722356        -2.46734    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90768197     iterations=    11 aa     0.956568        -2.09240        -1.73034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18067775     iterations=    10 aa    -0.652237        -1.54014       -0.444465    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18067775     iterations=    17 aa     0.506181        -1.61381        0.622946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30946076     iterations=    13 aa     -2.32407       -0.453394         1.74360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48480573     iterations=     9 aa    -0.572350        0.574273       -0.149955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96871275     iterations=     7 aa     0.886153         1.25713        -1.44143    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.64883327     iterations=     7 aa     0.928380        0.324098       -0.822458    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.64883327     iterations=    13 aa     0.110196         1.01959         1.25056    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50391059     iterations=    10 aa     -1.48135         1.45962       -0.133341    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48480573     iterations=    11 aa      2.37467       -0.347836        0.548480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17165835     iterations=    12 aa     0.849599        -1.60523        -1.85034    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.64883327     iterations=    14 aa    -0.595291E-02     1.05347         1.45573    
guidesymopt> BEST orientation guidesym value     -24.64883327     for aa     0.9283798829        0.3240980559       -0.8224577741     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.5186307     RMS=    0.7060181269E-02
guidesymcheck> mean and sd:         0.0257037244        0.1698160821 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.3721152953        1.3721152953       -2.0040879702
guidesymcheck> mean and sd:         0.0272521400        0.1820938200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4712138925        2.8433291878       -2.0040879702
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68856 E=    -121.928990066611     steps=   53 RMS= 0.67448E-02 Markov E=    -122.518630697630     t=     4143.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68857 E=    -121.630545505867     steps=   88 RMS= 0.62558E-02 Markov E=    -122.518630697630     t=     4143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68858 E=    -122.519644039304     steps=   44 RMS= 0.70536E-02 Markov E=    -122.518630697630     t=     4143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68859 E=    -119.916535079832     steps=   76 RMS= 0.60097E-02 Markov E=    -122.519644039304     t=     4143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68860 E=    -122.520189766720     steps=   48 RMS= 0.48420E-02 Markov E=    -122.519644039304     t=     4143.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68861 E=    -122.022049178428     steps=   49 RMS= 0.67751E-02 Markov E=    -122.520189766720     t=     4143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68862 E=    -121.913864511783     steps=   67 RMS= 0.56949E-02 Markov E=    -122.520189766720     t=     4143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68863 E=    -121.942845516910     steps=   60 RMS= 0.66195E-02 Markov E=    -122.520189766720     t=     4143.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68864 E=    -121.963378324648     steps=   87 RMS= 0.63329E-02 Markov E=    -122.520189766720     t=     4144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68865 E=    -121.139129631297     steps=   82 RMS= 0.74758E-02 Markov E=    -122.520189766720     t=     4144.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68866 E=    -122.520191364296     steps=  102 RMS= 0.48939E-02 Markov E=    -122.520189766720     t=     4144.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68867 E=    -121.580534956505     steps=   51 RMS= 0.66817E-02 Markov E=    -122.520191364296     t=     4144.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68868 E=    -121.867901070021     steps=   75 RMS= 0.71273E-02 Markov E=    -122.520191364296     t=     4144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68869 E=    -121.430598889617     steps=   56 RMS= 0.69439E-02 Markov E=    -122.520191364296     t=     4144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68870 E=    -122.520344209773     steps=   64 RMS= 0.40855E-02 Markov E=    -122.520191364296     t=     4144.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68871 E=    -121.586570432903     steps=   65 RMS= 0.69111E-02 Markov E=    -122.520344209773     t=     4144.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -122.1019161        -122.0619067    
 Qu      68872 E=    -122.101916110922     steps=   62 RMS= 0.77627E-02 Markov E=    -122.520344209773     t=     4144.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.1565265        -122.1298304    
 Qu      68873 E=    -122.156526479214     steps=   93 RMS= 0.77173E-02 Markov E=    -122.520344209773     t=     4144.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68874 E=    -122.519673801511     steps=   58 RMS= 0.78543E-02 Markov E=    -122.520344209773     t=     4144.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68875 E=    -122.518890696425     steps=   70 RMS= 0.72897E-02 Markov E=    -122.519673801511     t=     4144.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68876 E=    -122.520237028015     steps=   70 RMS= 0.52832E-02 Markov E=    -122.518890696425     t=     4144.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68877 E=    -122.158812187081     steps=   75 RMS= 0.68047E-02 Markov E=    -122.520237028015     t=     4144.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68878 E=    -121.690611103615     steps=   97 RMS= 0.65830E-02 Markov E=    -122.520237028015     t=     4144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68879 E=    -122.519081628678     steps=   71 RMS= 0.72090E-02 Markov E=    -122.520237028015     t=     4144.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68880 E=    -122.519891397766     steps=   59 RMS= 0.73888E-02 Markov E=    -122.519081628678     t=     4144.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68881 E=    -121.598396162426     steps=   65 RMS= 0.74598E-02 Markov E=    -122.519891397766     t=     4144.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68882 E=    -119.994405329281     steps=  146 RMS= 0.68013E-02 Markov E=    -122.519891397766     t=     4144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68883 E=    -122.519666130995     steps=   48 RMS= 0.77666E-02 Markov E=    -122.519891397766     t=     4144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68884 E=    -121.979991837190     steps=   57 RMS= 0.77173E-02 Markov E=    -122.519666130995     t=     4144.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68885 E=    -122.518946286056     steps=   55 RMS= 0.78619E-02 Markov E=    -122.519666130995     t=     4144.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68886 E=    -121.767173375083     steps=   71 RMS= 0.77796E-02 Markov E=    -122.518946286056     t=     4144.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68887 E=    -122.519916443600     steps=   58 RMS= 0.67178E-02 Markov E=    -122.518946286056     t=     4144.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.4006993        -122.2781086    
 Qu      68888 E=    -122.400699326880     steps=  115 RMS= 0.60608E-02 Markov E=    -122.519916443600     t=     4145.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68889 E=    -122.520280119156     steps=   50 RMS= 0.49726E-02 Markov E=    -122.519916443600     t=     4145.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68890 E=    -122.062156140216     steps=   72 RMS= 0.58375E-02 Markov E=    -122.520280119156     t=     4145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68891 E=    -122.519707484910     steps=   63 RMS= 0.62761E-02 Markov E=    -122.520280119156     t=     4145.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -122.0784840        -122.0621561    
 Qu      68892 E=    -122.078483972765     steps=   69 RMS= 0.47717E-02 Markov E=    -122.519707484910     t=     4145.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68893 E=    -121.581117530776     steps=   77 RMS= 0.67652E-02 Markov E=    -122.519707484910     t=     4145.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.4089371        -122.4006993    
 Qu      68894 E=    -122.408937091915     steps=   82 RMS= 0.71583E-02 Markov E=    -122.519707484910     t=     4145.2
guidesymopt> initial guidesym value for identity orientation=    -19.90504189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.44656343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89777455     iterations=     6 aa    -0.461932         3.06679       -0.246409    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.44656343     iterations=    13 aa    -0.961683         1.04244         2.74841    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42706873     iterations=     8 aa     -2.19812       -0.504830E-01    0.897934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00568275     iterations=    11 aa     0.340094         1.29762        -2.34798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84114849     iterations=    11 aa      1.77528       -0.846408         1.15971    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.44656343     iterations=     8 aa     0.389921        0.893747        0.713118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90778747     iterations=     9 aa     -1.33522         1.72265        -1.57174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47743730     iterations=    16 aa      1.74450         1.39618       -0.291518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91362858     iterations=    13 aa      1.79843         2.35581        0.788946    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02183464     iterations=    16 aa     -2.46411        -1.04704        0.753187    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02014943     iterations=     9 aa      1.01024       -0.522872         1.04280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11055805     iterations=     8 aa     -1.52709       -0.860091        -2.27336    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89777455     iterations=    12 aa     0.137479       -0.102677        -1.19959    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42706873     iterations=     7 aa     -1.74665         1.11300        0.200557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47743730     iterations=     8 aa     0.494001E-01   -0.992106         1.25624    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11055805     iterations=    11 aa     -1.82333        0.815772         1.09678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09860659     iterations=     7 aa     -1.23378        0.203688        0.270870    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.44656343     iterations=    24 aa    -0.205768         1.09342         1.79635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21178481     iterations=    17 aa    -0.749592        0.131987         1.59555    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.44656343     iterations=    25 aa     -1.39226        0.897808         3.13026    
guidesymopt> BEST orientation guidesym value     -23.44656343     for aa     0.3899213259        0.8937471763        0.7131184611     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4089371     RMS=    0.7158250863E-02
guidesymcheck> mean and sd:         0.1214013120        0.3453032601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.5904759298        2.5904759298       -3.5795325846
guidesymcheck> mean and sd:         0.1261823993        0.3578027137 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.6091971520        5.1996730817       -3.5795325846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68895 E=    -122.408330726132     steps=   53 RMS= 0.72016E-02 Markov E=    -122.408937091915     t=     4145.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68896 E=    -122.518564197653     steps=   70 RMS= 0.74021E-02 Markov E=    -122.408330726132     t=     4145.4
guidesymopt> initial guidesym value for identity orientation=    -19.94241203    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.65784438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30211181     iterations=     7 aa     -1.63936       -0.766146        -2.41763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28896832     iterations=    15 aa    -0.133713         1.51750        -2.00057    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18490617     iterations=    12 aa     0.741954E-02    -1.65405        0.171694    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.65784438     iterations=    13 aa    -0.842992        -2.05822        0.446888    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91088028     iterations=    13 aa      1.72816       -0.876104       -0.941200    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89227265     iterations=    11 aa     0.458708        0.305886         2.94930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18490617     iterations=     9 aa    -0.962881        -1.40759       -0.742836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26804272     iterations=    18 aa     -3.36457        0.680371E-01    0.623060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47958791     iterations=    23 aa    -0.820863       -0.891305         2.84487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53337587     iterations=    18 aa      2.40856       -0.582110        -1.26084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29046122     iterations=     8 aa      1.12471        -2.68634        0.620718    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50134056     iterations=    15 aa      1.06277         1.04417         2.51296    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.65784438     iterations=    11 aa     0.875337        0.419197       -0.619344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53337587     iterations=    11 aa      1.21590       -0.884446         2.74080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09050539     iterations=    10 aa    -0.868106        -2.90824        0.192760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12122446     iterations=    13 aa     -1.88835        0.613178         1.66787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09050539     iterations=    15 aa     0.163654        0.133210E-01   -0.596996    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47958791     iterations=    12 aa     -2.53783        -1.75086        -1.27211    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.65784438     iterations=    20 aa     -1.46170         2.66922        -1.50998    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50134056     iterations=    15 aa     -1.87773        0.915047        0.259640    
guidesymopt> BEST orientation guidesym value     -24.65784438     for aa    -0.8429920193        -2.058216591        0.4468882125     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.5185642     RMS=    0.7402119834E-02
guidesymcheck> mean and sd:         0.0271846344        0.1837630290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4845659887        1.4845659887       -1.9916666626
guidesymcheck> mean and sd:         0.0259116007        0.1736673782 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4030918284        2.8876578171       -1.9916666626
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68897 E=    -122.520290431064     steps=   71 RMS= 0.39834E-02 Markov E=    -122.518564197653     t=     4145.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68898 E=    -122.520439471386     steps=   47 RMS= 0.31847E-02 Markov E=    -122.520290431064     t=     4145.5
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68899 E=    -121.968868191415     steps=   90 RMS= 0.66663E-02 Markov E=    -122.520439471386     t=     4145.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68900 E=    -122.520226168934     steps=   53 RMS= 0.42156E-02 Markov E=    -122.520439471386     t=     4145.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68901 E=    -122.519838348580     steps=   59 RMS= 0.57385E-02 Markov E=    -122.520226168934     t=     4145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68902 E=    -122.520224400775     steps=   47 RMS= 0.50440E-02 Markov E=    -122.519838348580     t=     4145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68903 E=    -121.432366736319     steps=   68 RMS= 0.75376E-02 Markov E=    -122.520224400775     t=     4145.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68904 E=    -122.519525008026     steps=   56 RMS= 0.68536E-02 Markov E=    -122.520224400775     t=     4145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68905 E=    -121.432528191364     steps=   84 RMS= 0.58631E-02 Markov E=    -122.519525008026     t=     4145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68906 E=    -121.977825190988     steps=   58 RMS= 0.74102E-02 Markov E=    -122.519525008026     t=     4145.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68907 E=    -120.817715926635     steps=  106 RMS= 0.68769E-02 Markov E=    -122.519525008026     t=     4145.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68908 E=    -121.616734813264     steps=   83 RMS= 0.78462E-02 Markov E=    -122.519525008026     t=     4145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68909 E=    -121.883753929800     steps=   69 RMS= 0.65816E-02 Markov E=    -122.519525008026     t=     4145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68910 E=    -122.520342487571     steps=   56 RMS= 0.36750E-02 Markov E=    -122.519525008026     t=     4145.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -122.3125149        -122.2781086    
 Qu      68911 E=    -122.312514879091     steps=   91 RMS= 0.55340E-02 Markov E=    -122.520342487571     t=     4146.0
guidesymopt> initial guidesym value for identity orientation=    -20.12607661    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.87597516    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88139963     iterations=    11 aa     -1.65461         1.21606        0.129455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88139963     iterations=    15 aa     -2.20608       -0.214331        0.996614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45916955     iterations=    10 aa      1.81408        0.920139         1.01051    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86262743     iterations=    14 aa     0.319805        -1.04833         1.70264    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33697935     iterations=    13 aa      1.69452        0.286845        0.480676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.88139963     iterations=     9 aa      1.23362        0.487828         1.96281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40642635     iterations=    11 aa     -2.32333       -0.825094         1.85795    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43319769     iterations=     7 aa      2.52350         1.07039       -0.295976    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.87597516     iterations=    11 aa     -2.17513       -0.532985       -0.588670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12462979     iterations=     6 aa    -0.316223       -0.820180        -2.60128    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.87597516     iterations=    13 aa      1.10611       -0.325847        -1.91214    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40642635     iterations=     6 aa     -1.69166        0.973935        0.905101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86262743     iterations=    17 aa     0.162294        -1.04087         1.44880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95452430     iterations=     5 aa     0.639495        -1.67002        0.108791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43319769     iterations=    12 aa    -0.338257       -0.286006       -0.399861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43319769     iterations=    26 aa    -0.178718       -0.407087        0.495745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04196603     iterations=     8 aa      1.80717         1.74437         1.03356    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.87597516     iterations=    14 aa     -2.28596       -0.142320       -0.776403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88139963     iterations=    10 aa    -0.122456        -1.24277        -1.65138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28090837     iterations=    12 aa     -2.66093         1.86959        0.391819E-01
guidesymopt> BEST orientation guidesym value     -23.87597516     for aa     -2.175133584       -0.5329849137       -0.5886700497     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3125149     RMS=    0.5534016109E-02
guidesymcheck> mean and sd:         0.0833990137        0.2120334983 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        0.9174232981        0.9174232981       -3.1864538409
      42        1.0046966265        1.0046966265       -3.6658232390
      29        1.0449192808        1.0449192808       -3.4195472827
guidesymcheck> suggest replacing atom       29 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -122.1440885        -122.1298304    
guidesymcheck> suggest Qu      68912 E=     -122.1440884758 steps=   33 RMS= 0.56975E-02                               t=     4146.0
guidesymcheck> suggest replacing atom       54 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      68913 E=     -121.7865178515 steps=   46 RMS= 0.56725E-02                               t=     4146.1
guidesymcheck> mean and sd:         0.0774314897        0.2059846953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4344621549        2.4391587815       -3.5421818474
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68914 E=    -122.188574715677     steps=   54 RMS= 0.70969E-02 Markov E=    -122.312514879091     t=     4146.1
guidesymopt> initial guidesym value for identity orientation=    -20.02468436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.02571118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67775479     iterations=     7 aa     0.930274       -0.595094        0.325916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60108099     iterations=     9 aa    -0.613678        0.545643       -0.233775E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28330292     iterations=     5 aa     0.214755E-01   -0.203071         1.78578    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38277201     iterations=    12 aa     0.648397        -1.15414        0.285878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60314712     iterations=     9 aa      1.19371         1.80215        0.695250E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.02571118     iterations=    14 aa      1.11543        -2.30680         1.25957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60314712     iterations=    15 aa     -1.15724         1.04153        -2.90504    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70531840     iterations=     7 aa    -0.379152         2.37853        0.124855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28330292     iterations=    11 aa    -0.747657        -3.20248       -0.156122    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60314712     iterations=    10 aa     -1.71388         1.96961         1.36347    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.02571118     iterations=    19 aa      2.30025        -1.78843         1.49135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05051277     iterations=     4 aa    -0.718915E-01    -2.02637         1.94516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33892135     iterations=     7 aa      1.44872         2.29802        0.967931E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33892135     iterations=     8 aa     0.104945       -0.487161         1.84505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04229280     iterations=    10 aa      1.11706         1.01212        -1.37209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92747721     iterations=    11 aa      1.61189         2.52133       -0.457355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38277201     iterations=    15 aa    -0.777410        -1.26490        -1.49490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67775479     iterations=     9 aa     -2.02918        0.537108        0.607140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76233134     iterations=     6 aa     0.594397        -1.68855        0.878493E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38277201     iterations=    16 aa     0.946311         1.75197        -1.14776    
guidesymopt> BEST orientation guidesym value     -24.02571118     for aa      1.115430036        -2.306803044         1.259567167     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1885747     RMS=    0.7096941691E-02
guidesymcheck> mean and sd:         0.0584028981        0.1459953702 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        0.9267849147        0.9267849147       -2.5975836841
guidesymcheck> mean and sd:         0.0549242572        0.1266310745 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        0.4926892368        0.7417987441       -2.7816175979
      55        0.7041518928        1.1255837976       -3.0747133691
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.6805605        -122.5204395    
guidesymcheck> suggest Qu      68915 E=     -122.6805605176 steps=   46 RMS= 0.65138E-02                               t=     4146.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -122.2460246        -122.1885747    
guidesymcheck> suggest Qu      68916 E=     -122.2460246054 steps=   49 RMS= 0.58302E-02                               t=     4146.2
guidesymcheck> new minimum improves the energy from     -122.1885747     to     -122.6805605    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68917 E=    -120.975858868703     steps=   62 RMS= 0.59556E-02 Markov E=    -122.680560517588     t=     4146.2
guidesymopt> initial guidesym value for identity orientation=    -20.07677040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.53841026    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69804293     iterations=    16 aa      1.13415       -0.873648         2.64855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73763545     iterations=     7 aa     0.239604         2.36087       -0.155360    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.53841026     iterations=     8 aa    -0.692420         1.07537         2.44772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13437548     iterations=    10 aa      1.50420        -2.79268        0.246111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16106672     iterations=    11 aa      1.61404        0.598582        -1.90208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07288436     iterations=    11 aa     -2.84739       -0.565016        -1.61220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69804293     iterations=    19 aa      2.23095        0.509386       -0.853631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23593878     iterations=    11 aa      1.73325         1.01125        -1.66030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69804293     iterations=    11 aa    -0.863472       -0.538923       -0.788543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69804293     iterations=    10 aa    -0.305897         2.25109        0.804774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29410396     iterations=     9 aa      2.10613         2.06961        0.171405E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.53841026     iterations=    14 aa     0.529553        0.788523        0.358111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23593878     iterations=     9 aa      1.17853         1.40148        -1.20634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25645977     iterations=    12 aa      1.29362        -1.21281       -0.933976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74951369     iterations=    15 aa      2.41783        0.706138        0.880725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69804293     iterations=    16 aa     0.277456        -1.06902         1.52017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01978034     iterations=    14 aa     -3.06717        0.466380         1.06906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74951369     iterations=     9 aa    -0.530394        0.629738       -0.405865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73518940     iterations=     9 aa    -0.238274        -1.28324        -1.89097    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.53841026     iterations=    12 aa      1.57336        -2.16648         1.35036    
guidesymopt> BEST orientation guidesym value     -24.53841026     for aa      1.093400963       -0.4453296887        -2.130919546     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.6805605     RMS=    0.5955550463E-02
guidesymcheck> mean and sd:         0.0269900357        0.1195326864 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        0.9510880647        0.9510880647       -2.9954852392
guidesymcheck> mean and sd:         0.0262585918        0.1138855436 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        0.9042756553        1.8553637199       -2.9954852392
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68918 E=    -122.679799996556     steps=   48 RMS= 0.77711E-02 Markov E=    -122.680560517588     t=     4146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68919 E=    -122.680354076329     steps=   57 RMS= 0.75310E-02 Markov E=    -122.679799996556     t=     4146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68920 E=    -122.680977177255     steps=   71 RMS= 0.49121E-02 Markov E=    -122.680354076329     t=     4146.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68921 E=    -120.844266692846     steps=  114 RMS= 0.67717E-02 Markov E=    -122.680977177255     t=     4146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68922 E=    -122.680463985069     steps=   43 RMS= 0.60169E-02 Markov E=    -122.680977177255     t=     4146.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68923 E=    -121.203856912222     steps=   70 RMS= 0.75999E-02 Markov E=    -122.680463985069     t=     4146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68924 E=    -122.680986272914     steps=   51 RMS= 0.50485E-02 Markov E=    -122.680463985069     t=     4146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68925 E=    -120.549178464880     steps=   88 RMS= 0.65198E-02 Markov E=    -122.680986272914     t=     4146.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68926 E=    -121.920190823810     steps=   94 RMS= 0.68448E-02 Markov E=    -122.680986272914     t=     4146.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68927 E=    -122.680718871952     steps=   48 RMS= 0.65360E-02 Markov E=    -122.680986272914     t=     4146.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68928 E=    -122.117464084623     steps=   77 RMS= 0.79699E-02 Markov E=    -122.680718871952     t=     4146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68929 E=    -120.748689476835     steps=   69 RMS= 0.42956E-02 Markov E=    -122.680718871952     t=     4146.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68930 E=    -120.417087806695     steps=   80 RMS= 0.59941E-02 Markov E=    -122.680718871952     t=     4146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -122.2395724        -122.1885747    
 Qu      68931 E=    -122.239572391209     steps=   63 RMS= 0.77767E-02 Markov E=    -122.680718871952     t=     4146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68932 E=    -121.556037583644     steps=   52 RMS= 0.74221E-02 Markov E=    -122.680718871952     t=     4146.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68933 E=    -122.679889813672     steps=   59 RMS= 0.68599E-02 Markov E=    -122.680718871952     t=     4146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.4945227        -122.4089371    
 Qu      68934 E=    -122.494522661006     steps=   59 RMS= 0.60807E-02 Markov E=    -122.679889813672     t=     4146.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68935 E=    -121.026353952597     steps=   99 RMS= 0.56714E-02 Markov E=    -122.679889813672     t=     4147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68936 E=    -121.726737652360     steps=   67 RMS= 0.77962E-02 Markov E=    -122.679889813672     t=     4147.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68937 E=    -120.835358665977     steps=   83 RMS= 0.67756E-02 Markov E=    -122.679889813672     t=     4147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68938 E=    -122.112174534335     steps=   67 RMS= 0.47202E-02 Markov E=    -122.679889813672     t=     4147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68939 E=    -121.023974251524     steps=   61 RMS= 0.55086E-02 Markov E=    -122.679889813672     t=     4147.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.4037920        -122.4006993    
 Qu      68940 E=    -122.403791996614     steps=   59 RMS= 0.61041E-02 Markov E=    -122.679889813672     t=     4147.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68941 E=    -122.681066546021     steps=   69 RMS= 0.51259E-02 Markov E=    -122.679889813672     t=     4147.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68942 E=    -122.169617160221     steps=   54 RMS= 0.72059E-02 Markov E=    -122.681066546021     t=     4147.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68943 E=    -121.771371496121     steps=   65 RMS= 0.76640E-02 Markov E=    -122.681066546021     t=     4147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68944 E=    -122.680514323047     steps=   57 RMS= 0.67472E-02 Markov E=    -122.681066546021     t=     4147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68945 E=    -122.680744998248     steps=   44 RMS= 0.69315E-02 Markov E=    -122.680514323047     t=     4147.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68946 E=    -122.680535387719     steps=   66 RMS= 0.68290E-02 Markov E=    -122.680744998248     t=     4147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68947 E=    -122.680689392976     steps=   64 RMS= 0.68726E-02 Markov E=    -122.680535387719     t=     4147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68948 E=    -122.680465540825     steps=   43 RMS= 0.67184E-02 Markov E=    -122.680689392976     t=     4147.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68949 E=    -122.679457958319     steps=   70 RMS= 0.57447E-02 Markov E=    -122.680465540825     t=     4147.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68950 E=    -121.324694397497     steps=  125 RMS= 0.56933E-02 Markov E=    -122.679457958319     t=     4147.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68951 E=    -122.680711037549     steps=   65 RMS= 0.64599E-02 Markov E=    -122.679457958319     t=     4147.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68952 E=    -122.680431832897     steps=   59 RMS= 0.59944E-02 Markov E=    -122.680711037549     t=     4147.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68953 E=    -122.680784696200     steps=   53 RMS= 0.59193E-02 Markov E=    -122.680431832897     t=     4147.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -122.3506914        -122.3125149    
 Qu      68954 E=    -122.350691445346     steps=   63 RMS= 0.60969E-02 Markov E=    -122.680784696200     t=     4147.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68955 E=    -122.147640963207     steps=   85 RMS= 0.76000E-02 Markov E=    -122.680784696200     t=     4147.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68956 E=    -121.163764897670     steps=   66 RMS= 0.67377E-02 Markov E=    -122.680784696200     t=     4147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68957 E=    -122.679356815739     steps=   49 RMS= 0.72206E-02 Markov E=    -122.680784696200     t=     4147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68958 E=    -121.712402478980     steps=   57 RMS= 0.60765E-02 Markov E=    -122.679356815739     t=     4147.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68959 E=    -122.681073800367     steps=   80 RMS= 0.56000E-02 Markov E=    -122.679356815739     t=     4147.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68960 E=    -122.679603714251     steps=   87 RMS= 0.74367E-02 Markov E=    -122.681073800367     t=     4148.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68961 E=    -121.270708281230     steps=  122 RMS= 0.61182E-02 Markov E=    -122.679603714251     t=     4148.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68962 E=    -122.681026292796     steps=   77 RMS= 0.61232E-02 Markov E=    -122.679603714251     t=     4148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68963 E=    -121.484265310157     steps=   86 RMS= 0.64655E-02 Markov E=    -122.681026292796     t=     4148.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68964 E=    -121.188390360291     steps=   91 RMS= 0.71057E-02 Markov E=    -122.681026292796     t=     4148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68965 E=    -121.920401282378     steps=   82 RMS= 0.61107E-02 Markov E=    -122.681026292796     t=     4148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68966 E=    -122.204325539136     steps=   66 RMS= 0.79561E-02 Markov E=    -122.681026292796     t=     4148.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68967 E=    -121.797953382610     steps=   52 RMS= 0.75418E-02 Markov E=    -122.681026292796     t=     4148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68968 E=    -122.680855139069     steps=   47 RMS= 0.58438E-02 Markov E=    -122.681026292796     t=     4148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68969 E=    -121.409663512845     steps=   85 RMS= 0.45693E-02 Markov E=    -122.680855139069     t=     4148.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68970 E=    -121.492851446305     steps=  111 RMS= 0.38784E-02 Markov E=    -122.680855139069     t=     4148.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68971 E=    -122.680707441193     steps=   67 RMS= 0.65461E-02 Markov E=    -122.680855139069     t=     4148.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68972 E=    -122.149531849188     steps=   68 RMS= 0.79453E-02 Markov E=    -122.680707441193     t=     4148.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68973 E=    -120.743964318766     steps=  109 RMS= 0.64961E-02 Markov E=    -122.680707441193     t=     4148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68974 E=    -120.203868567484     steps=   76 RMS= 0.79844E-02 Markov E=    -122.680707441193     t=     4148.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68975 E=    -122.680064939994     steps=   69 RMS= 0.74016E-02 Markov E=    -122.680707441193     t=     4148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68976 E=    -121.772309628520     steps=   60 RMS= 0.68653E-02 Markov E=    -122.680064939994     t=     4148.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68977 E=    -121.845457258371     steps=  112 RMS= 0.63264E-02 Markov E=    -122.680064939994     t=     4148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68978 E=    -119.802856993025     steps=  137 RMS= 0.73349E-02 Markov E=    -122.680064939994     t=     4148.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68979 E=    -121.829877415726     steps=   89 RMS= 0.76968E-02 Markov E=    -122.680064939994     t=     4148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68980 E=    -122.680384005563     steps=   53 RMS= 0.66342E-02 Markov E=    -122.680064939994     t=     4148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68981 E=    -121.570144253507     steps=   68 RMS= 0.70473E-02 Markov E=    -122.680384005563     t=     4148.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68982 E=    -120.640790269310     steps=   71 RMS= 0.63309E-02 Markov E=    -122.680384005563     t=     4149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68983 E=    -121.587957370680     steps=   54 RMS= 0.67628E-02 Markov E=    -122.680384005563     t=     4149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68984 E=    -122.679870445045     steps=   66 RMS= 0.76526E-02 Markov E=    -122.680384005563     t=     4149.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68985 E=    -122.680968902459     steps=   79 RMS= 0.50896E-02 Markov E=    -122.679870445045     t=     4149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68986 E=    -122.134828109191     steps=   56 RMS= 0.47981E-02 Markov E=    -122.680968902459     t=     4149.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68987 E=    -120.152138109564     steps=   91 RMS= 0.65589E-02 Markov E=    -122.680968902459     t=     4149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68988 E=    -121.485653600190     steps=   54 RMS= 0.62451E-02 Markov E=    -122.680968902459     t=     4149.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68989 E=    -122.680541534188     steps=   83 RMS= 0.75816E-02 Markov E=    -122.680968902459     t=     4149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68990 E=    -122.680964480138     steps=   57 RMS= 0.69463E-02 Markov E=    -122.680541534188     t=     4149.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68991 E=    -122.680897003264     steps=   85 RMS= 0.62308E-02 Markov E=    -122.680964480138     t=     4149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68992 E=    -122.048139704815     steps=   74 RMS= 0.66053E-02 Markov E=    -122.680897003264     t=     4149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68993 E=    -122.680666148677     steps=   51 RMS= 0.62239E-02 Markov E=    -122.680897003264     t=     4149.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68994 E=    -122.680419399810     steps=   63 RMS= 0.68351E-02 Markov E=    -122.680666148677     t=     4149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68995 E=    -122.681188906533     steps=   67 RMS= 0.46763E-02 Markov E=    -122.680419399810     t=     4149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68996 E=    -122.680402776752     steps=   56 RMS= 0.74633E-02 Markov E=    -122.681188906533     t=     4149.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68997 E=    -122.680390813289     steps=   64 RMS= 0.66611E-02 Markov E=    -122.680402776752     t=     4149.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68998 E=    -122.680776990302     steps=   60 RMS= 0.59598E-02 Markov E=    -122.680390813289     t=     4149.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      68999 E=    -122.097532380141     steps=   98 RMS= 0.61974E-02 Markov E=    -122.680776990302     t=     4149.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69000 E=    -122.680586048030     steps=   55 RMS= 0.76509E-02 Markov E=    -122.680776990302     t=     4149.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69001 E=    -122.681115525392     steps=   49 RMS= 0.42155E-02 Markov E=    -122.680586048030     t=     4149.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69002 E=    -120.435834863616     steps=   58 RMS= 0.69978E-02 Markov E=    -122.681115525392     t=     4149.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69003 E=    -121.914151539504     steps=   62 RMS= 0.69092E-02 Markov E=    -122.681115525392     t=     4149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69004 E=    -119.846913462361     steps=   67 RMS= 0.70894E-02 Markov E=    -122.681115525392     t=     4149.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69005 E=    -121.913826249306     steps=   57 RMS= 0.69049E-02 Markov E=    -122.681115525392     t=     4149.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69006 E=    -122.680185978314     steps=   51 RMS= 0.76051E-02 Markov E=    -122.681115525392     t=     4149.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69007 E=    -121.697082547937     steps=   78 RMS= 0.73767E-02 Markov E=    -122.680185978314     t=     4149.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69008 E=    -122.681186612826     steps=   61 RMS= 0.49276E-02 Markov E=    -122.680185978314     t=     4150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69009 E=    -122.681048266599     steps=   59 RMS= 0.45005E-02 Markov E=    -122.681186612826     t=     4150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69010 E=    -122.680371704414     steps=   52 RMS= 0.65615E-02 Markov E=    -122.681048266599     t=     4150.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69011 E=    -122.680602815130     steps=   50 RMS= 0.74647E-02 Markov E=    -122.680371704414     t=     4150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69012 E=    -121.152376497285     steps=   64 RMS= 0.64325E-02 Markov E=    -122.680602815130     t=     4150.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69013 E=    -122.117120711841     steps=   84 RMS= 0.72530E-02 Markov E=    -122.680602815130     t=     4150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69014 E=    -121.523003175065     steps=   66 RMS= 0.70185E-02 Markov E=    -122.680602815130     t=     4150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69015 E=    -122.680539354019     steps=   53 RMS= 0.69238E-02 Markov E=    -122.680602815130     t=     4150.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69016 E=    -122.680707876565     steps=   53 RMS= 0.72510E-02 Markov E=    -122.680539354019     t=     4150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69017 E=    -121.294560464946     steps=   84 RMS= 0.71467E-02 Markov E=    -122.680707876565     t=     4150.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69018 E=    -120.478601079754     steps=   86 RMS= 0.68068E-02 Markov E=    -122.680707876565     t=     4150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69019 E=    -122.680856673543     steps=   58 RMS= 0.66170E-02 Markov E=    -122.680707876565     t=     4150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69020 E=    -121.100960705699     steps=   73 RMS= 0.76881E-02 Markov E=    -122.680856673543     t=     4150.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69021 E=    -120.945035982770     steps=   88 RMS= 0.62186E-02 Markov E=    -122.680856673543     t=     4150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69022 E=    -122.680808087191     steps=   47 RMS= 0.67988E-02 Markov E=    -122.680856673543     t=     4150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69023 E=    -122.680645207366     steps=   49 RMS= 0.65493E-02 Markov E=    -122.680808087191     t=     4150.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69024 E=    -121.851567091068     steps=   73 RMS= 0.67857E-02 Markov E=    -122.680645207366     t=     4150.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69025 E=    -122.519773347069     steps=  101 RMS= 0.73847E-02 Markov E=    -122.680645207366     t=     4150.6
guidesymopt> initial guidesym value for identity orientation=    -20.09317289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.31679864    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.31679864     iterations=    22 aa      2.50471        -1.60611         1.50855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06405900     iterations=     9 aa      1.47003         1.20940        -1.98621    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.31679864     iterations=     9 aa     -1.63849        -1.44647       -0.736192E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63231630     iterations=    14 aa      1.22189        -1.33117       -0.922743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.31679864     iterations=    10 aa      1.78727        -2.06319         1.41185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58458115     iterations=    10 aa    -0.206064         1.76042       -0.379023E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60182825     iterations=    10 aa    -0.137597       -0.193012        0.625689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42716463     iterations=    13 aa     0.148040         2.16135        0.675348    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.31679864     iterations=    13 aa     0.471485        0.845676        0.505076    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.31679864     iterations=    16 aa      2.53442        -1.58103         1.51031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27167402     iterations=    22 aa    -0.702916E-01    0.872646        -1.07555    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.31679864     iterations=    14 aa     -1.86696        -1.15796       -0.263156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32675403     iterations=    17 aa      2.08637         1.56668       -0.215457    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84113035     iterations=    23 aa      2.12515        0.434775       -0.289785    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.31679864     iterations=    10 aa      1.09448       -0.202928        -1.77223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31302214     iterations=    23 aa     -2.14202        -1.07910         1.20874    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84113035     iterations=    11 aa      1.39775         1.69462        0.490499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63231630     iterations=    14 aa    -0.751582E-02    -2.20280        -1.87008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08024586     iterations=     8 aa    -0.609926         1.35180        -2.12082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01336925     iterations=    14 aa     -1.84931        0.750896E-01     2.33008    
guidesymopt> BEST orientation guidesym value     -24.31679864     for aa     -1.638493243        -1.446467485       -0.7361919961E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.5197733     RMS=    0.7384727135E-02
guidesymcheck> mean and sd:         0.0634509400        0.2739068643 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        0.9654101071        0.9654101071       -3.3859167655
      58        1.3694769590        1.3694769590       -3.2473543312
      12        1.4993596152        1.4993596152       -2.0070778142
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -122.3636420        -122.3506914    
guidesymcheck> suggest Qu      69026 E=     -122.3636420385 steps=   54 RMS= 0.65077E-02                               t=     4150.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69027 E=     -121.4379415120 steps=   40 RMS= 0.78228E-02                               t=     4150.7
guidesymcheck> mean and sd:         0.0622695206        0.2659501161 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      13        1.0502921680        1.0598943562       -2.9959235138
      58        1.3388667133        2.7083436723       -2.9918482981
      12        1.3694769589        2.8688365742       -2.0027207415
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69028 E=     -122.3648348568 steps=   57 RMS= 0.50506E-02                               t=     4150.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.5146289        -122.4945227    
guidesymcheck> suggest Qu      69029 E=     -122.5146289118 steps=  105 RMS= 0.72915E-02                               t=     4150.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69030 E=    -120.731776759125     steps=  116 RMS= 0.69655E-02 Markov E=    -122.519773347069     t=     4150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69031 E=    -122.519743068670     steps=   65 RMS= 0.73990E-02 Markov E=    -122.519773347069     t=     4150.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69032 E=    -121.851750696697     steps=   80 RMS= 0.64026E-02 Markov E=    -122.519743068670     t=     4151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69033 E=    -120.338388544629     steps=   76 RMS= 0.79304E-02 Markov E=    -122.519743068670     t=     4151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69034 E=    -122.520253547934     steps=   45 RMS= 0.45220E-02 Markov E=    -122.519743068670     t=     4151.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69035 E=    -122.101701851981     steps=   68 RMS= 0.59429E-02 Markov E=    -122.520253547934     t=     4151.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69036 E=    -121.911065742169     steps=   70 RMS= 0.61597E-02 Markov E=    -122.520253547934     t=     4151.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69037 E=    -121.905778453460     steps=   83 RMS= 0.77339E-02 Markov E=    -122.520253547934     t=     4151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69038 E=    -121.742993880643     steps=   52 RMS= 0.66685E-02 Markov E=    -122.520253547934     t=     4151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69039 E=    -122.519528258241     steps=   58 RMS= 0.62218E-02 Markov E=    -122.520253547934     t=     4151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69040 E=    -121.770979862500     steps=   51 RMS= 0.69595E-02 Markov E=    -122.519528258241     t=     4151.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69041 E=    -122.519776408718     steps=   47 RMS= 0.75516E-02 Markov E=    -122.519528258241     t=     4151.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69042 E=    -122.519758330692     steps=   55 RMS= 0.55636E-02 Markov E=    -122.519776408718     t=     4151.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69043 E=    -122.519941942393     steps=   63 RMS= 0.61472E-02 Markov E=    -122.519758330692     t=     4151.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69044 E=    -122.519661231881     steps=   48 RMS= 0.57940E-02 Markov E=    -122.519941942393     t=     4151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69045 E=    -122.400192605316     steps=   61 RMS= 0.70633E-02 Markov E=    -122.519661231881     t=     4151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69046 E=    -122.249834544050     steps=   61 RMS= 0.62624E-02 Markov E=    -122.519661231881     t=     4151.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69047 E=    -120.532933910853     steps=  126 RMS= 0.73848E-02 Markov E=    -122.519661231881     t=     4151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69048 E=    -122.071722927311     steps=   68 RMS= 0.68260E-02 Markov E=    -122.519661231881     t=     4151.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69049 E=    -121.012040043350     steps=   65 RMS= 0.51616E-02 Markov E=    -122.519661231881     t=     4151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69050 E=    -121.515590454595     steps=   57 RMS= 0.70610E-02 Markov E=    -122.519661231881     t=     4151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69051 E=    -122.077884728268     steps=   51 RMS= 0.64674E-02 Markov E=    -122.519661231881     t=     4151.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69052 E=    -122.519752158574     steps=   58 RMS= 0.70192E-02 Markov E=    -122.519661231881     t=     4151.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -122.3896491        -122.3648349    
 Qu      69053 E=    -122.389649142139     steps=   60 RMS= 0.51084E-02 Markov E=    -122.519752158574     t=     4151.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69054 E=    -122.082971891674     steps=   66 RMS= 0.77834E-02 Markov E=    -122.519752158574     t=     4151.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69055 E=    -121.878913951669     steps=   63 RMS= 0.75460E-02 Markov E=    -122.519752158574     t=     4151.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69056 E=    -121.250255454672     steps=  113 RMS= 0.77035E-02 Markov E=    -122.519752158574     t=     4151.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69057 E=    -122.519668850016     steps=   48 RMS= 0.68470E-02 Markov E=    -122.519752158574     t=     4151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69058 E=    -122.519958793609     steps=   81 RMS= 0.59774E-02 Markov E=    -122.519668850016     t=     4151.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69059 E=    -122.519523006772     steps=   44 RMS= 0.67560E-02 Markov E=    -122.519958793609     t=     4152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69060 E=    -121.929232476714     steps=   60 RMS= 0.57610E-02 Markov E=    -122.519523006772     t=     4152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69061 E=    -122.520054581006     steps=   52 RMS= 0.62594E-02 Markov E=    -122.519523006772     t=     4152.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69062 E=    -122.241367635930     steps=   70 RMS= 0.79620E-02 Markov E=    -122.520054581006     t=     4152.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.4305188        -122.4089371    
 Qu      69063 E=    -122.430518781779     steps=   91 RMS= 0.53200E-02 Markov E=    -122.520054581006     t=     4152.1
guidesymopt> initial guidesym value for identity orientation=    -20.02949487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.08005565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.08005565     iterations=    19 aa     0.751387        0.609255       -0.200908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87158881     iterations=    10 aa      1.07469        -2.04030        -1.40325    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.08005565     iterations=    19 aa     0.776555        0.579464       -0.275018    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.08005565     iterations=    15 aa     0.336441        0.936047        0.800320    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.08005565     iterations=    15 aa    -0.725853         3.25902        -1.47221    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.08005565     iterations=    16 aa    -0.696757        -2.11257        0.519536    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21368513     iterations=    14 aa     0.574692        -1.08888         2.11269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21368513     iterations=    13 aa      2.00234        0.917383       -0.518680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10762792     iterations=    11 aa    -0.706236        0.445087        0.551632    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91299448     iterations=    10 aa     0.653939       -0.122092         1.17106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15106528     iterations=    12 aa      2.23834       -0.677936        0.841260    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21368513     iterations=    20 aa     -1.15232        0.925548        -2.75065    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.08005565     iterations=    20 aa     -2.17785       -0.541598       -0.611469    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33536852     iterations=     9 aa    -0.215350         1.73509        0.120112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60138479     iterations=    16 aa     -1.61598        -1.45340       -0.983591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18983626     iterations=     9 aa     0.199328E-01   -0.235746         2.22810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90808261     iterations=    10 aa     -1.49291        -1.83519       -0.523374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27303960     iterations=    10 aa     0.128303        -1.12007        -1.39498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71303758     iterations=     8 aa    -0.730777       -0.272469         2.47701    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33536852     iterations=    22 aa      1.21798       -0.963552         1.40500    
guidesymopt> BEST orientation guidesym value     -23.08005565     for aa     0.7513869587        0.6092547130       -0.2009075831     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4305188     RMS=    0.5320028148E-02
guidesymcheck> mean and sd:         0.1527015732        0.3301392789 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
       5        1.1445298839        1.1445298839       -3.6532167418
      50        1.2190832647        1.2190832647       -3.5687576902
      45        1.2205965467        1.2205965467       -3.5107829159
      12        1.2744029320        1.2744029320       -2.2019862696
guidesymcheck> suggest replacing atom       12 with missing image for atom        5
guidesymcheck> suggest replacing atom       45 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69064 E=     -120.0866695067 steps=  104 RMS= 0.79056E-02                               t=     4152.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       12
guidesymcheck> suggest replacing atom       50 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69065 E=     -120.4722414005 steps=  102 RMS= 0.78254E-02                               t=     4152.3
guidesymcheck> mean and sd:         0.1421218315        0.3094143179 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
       5        1.1742349786        2.3187648625       -2.2106230516
      12        1.2205965467        2.4949994787       -3.1882088878
      45        1.2431293829        2.4637259296       -3.5104656777
      51        1.2437647642        1.2655969891       -3.8011447591
guidesymcheck> suggest replacing atom       51 with missing image for atom        5
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69066 E=     -120.6098340317 steps=  116 RMS= 0.76100E-02                               t=     4152.3
guidesymcheck> suggest replacing atom        5 with missing image for atom       51
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69067 E=     -121.9414607933 steps=   80 RMS= 0.59536E-02                               t=     4152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69068 E=    -122.366392405511     steps=   81 RMS= 0.72289E-02 Markov E=    -122.430518781779     t=     4152.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69069 E=    -121.779067497657     steps=   86 RMS= 0.77485E-02 Markov E=    -122.430518781779     t=     4152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69070 E=    -122.391159359370     steps=   83 RMS= 0.77844E-02 Markov E=    -122.430518781779     t=     4152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69071 E=    -121.679227824838     steps=   61 RMS= 0.63891E-02 Markov E=    -122.430518781779     t=     4152.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69072 E=    -122.430373090708     steps=   58 RMS= 0.63435E-02 Markov E=    -122.430518781779     t=     4152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69073 E=    -122.083564875879     steps=  127 RMS= 0.70177E-02 Markov E=    -122.430373090708     t=     4152.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69074 E=    -122.430033617473     steps=   60 RMS= 0.70531E-02 Markov E=    -122.430373090708     t=     4152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69075 E=    -121.987365098346     steps=   67 RMS= 0.73472E-02 Markov E=    -122.430033617473     t=     4152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69076 E=    -121.417828028212     steps=   72 RMS= 0.75611E-02 Markov E=    -122.430033617473     t=     4152.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69077 E=    -122.400702197972     steps=  104 RMS= 0.57975E-02 Markov E=    -122.430033617473     t=     4152.8
guidesymopt> initial guidesym value for identity orientation=    -20.14216131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.95687173    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13993915     iterations=    11 aa     -1.07774        0.768117E-02     1.75762    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20386886     iterations=    10 aa    -0.931056       -0.271833       -0.966881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31908831     iterations=    15 aa     0.158002E-01    -1.12235        -1.51401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07612213     iterations=     9 aa     -2.69397        0.993898        0.528926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25618078     iterations=    15 aa      1.10448         1.75033        0.950554E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25367833     iterations=    16 aa     0.672963        -1.91063        -1.06295    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.95687173     iterations=    20 aa    -0.236299        -2.27736        0.746593    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.95687173     iterations=    10 aa     -2.36408        0.470247        -1.04243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84548292     iterations=    12 aa      2.10756         1.16491        -1.00557    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.95687173     iterations=    12 aa    -0.976400         3.09565        -1.49255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29764135     iterations=     7 aa      1.20659        -1.66335       -0.434651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50809757     iterations=    17 aa    -0.431530        -1.34479       -0.566008    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.95687173     iterations=    10 aa     -1.92168        -1.07398       -0.314336    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.95687173     iterations=    29 aa     0.349195        0.920541        0.773248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24838692     iterations=    10 aa    -0.431594       -0.298711       -0.446988E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50809757     iterations=    12 aa     0.564458        -1.30092        0.630825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25618078     iterations=    23 aa    -0.916967       -0.596890       -0.636833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27924175     iterations=     8 aa    -0.553194         1.67998        -1.69205    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.95687173     iterations=    14 aa     0.520982        0.811600        0.390631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31908831     iterations=    15 aa     -1.46660         1.55599       -0.109938    
guidesymopt> BEST orientation guidesym value     -23.95687173     for aa    -0.9763997872         3.095645407        -1.492554382     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4007022     RMS=    0.5797482043E-02
guidesymcheck> mean and sd:         0.0962942821        0.3000593321 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      22        1.0736155190        1.0736155190       -2.1829296132
      58        1.1257843419        1.1257843419       -3.3372654586
       5        1.2357537284        1.2357537284       -3.6536372275
      51        1.2388419537        1.2388419537       -3.7406889770
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
guidesymcheck> suggest replacing atom        5 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69078 E=     -120.5224719310 steps=  138 RMS= 0.79705E-02                               t=     4152.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
guidesymcheck> suggest replacing atom       58 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69079 E=     -120.2204950154 steps=  100 RMS= 0.78774E-02                               t=     4153.0
guidesymcheck> mean and sd:         0.0971589509        0.3031386585 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      58        1.0736155190        2.1993998609       -3.0011126982
      12        1.1257843419        1.1336813674       -2.4039716575
      50        1.2276719887        1.2278790395       -2.7353088365
       5        1.2871681787        2.5229219072       -3.5930030213
guidesymcheck> suggest replacing atom        5 with missing image for atom       58
guidesymcheck> suggest replacing atom       50 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69080 E=     -119.3823276784 steps=   78 RMS= 0.67856E-02                               t=     4153.0
guidesymcheck> suggest replacing atom       58 with missing image for atom        5
guidesymcheck> suggest replacing atom       12 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69081 E=     -121.3918815382 steps=   90 RMS= 0.58581E-02                               t=     4153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69082 E=    -120.089076058727     steps=   89 RMS= 0.65976E-02 Markov E=    -122.400702197972     t=     4153.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69083 E=    -122.399911236357     steps=   58 RMS= 0.79369E-02 Markov E=    -122.400702197972     t=     4153.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69084 E=    -122.212708672929     steps=   78 RMS= 0.76912E-02 Markov E=    -122.399911236357     t=     4153.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69085 E=    -122.393779236964     steps=   43 RMS= 0.70003E-02 Markov E=    -122.399911236357     t=     4153.2
guidesymopt> initial guidesym value for identity orientation=    -20.07134570    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99254948    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84489867     iterations=     6 aa    -0.465163        -2.00716         1.56833    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.99254948     iterations=    14 aa     0.186589        0.994902         1.09725    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.99254948     iterations=    15 aa     0.222323        -2.35235        0.941957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15160349     iterations=     6 aa    -0.448517        0.790536         1.44566    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84489867     iterations=    10 aa      1.34986       -0.610228        -1.04482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44696841     iterations=    24 aa     0.597019        -1.16196         1.97619    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.99254948     iterations=    15 aa      1.04117        0.548415E-01    -1.34908    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30264191     iterations=    11 aa     -1.26036        -1.11078         1.38957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44696841     iterations=     9 aa     0.573768        -1.16474         1.94767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19167550     iterations=    11 aa      1.29771         1.09826         2.91830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31474008     iterations=    14 aa    -0.724114        -1.10907        -1.58948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44696841     iterations=    11 aa     -1.30990        0.524671        -2.29408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17609227     iterations=    14 aa     -1.00146       -0.458915         1.90098    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30290219     iterations=    11 aa      1.53262         1.21058        -1.31671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03562484     iterations=     9 aa     -1.80010         1.35320         2.56030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44696841     iterations=    13 aa    -0.947011       -0.556788       -0.714536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43153368     iterations=     9 aa    -0.158247        0.105724        -1.54844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97708315     iterations=    11 aa     -1.51567        0.460331         1.90232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17614005     iterations=     5 aa      1.02419       -0.957408E-01     1.15271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30264191     iterations=     8 aa    -0.763017        -1.77881         2.00802    
guidesymopt> BEST orientation guidesym value     -23.99254948     for aa     0.8883710145        -2.331951057         1.179489660     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3937792     RMS=    0.7000316185E-02
guidesymcheck> mean and sd:         0.0959214991        0.3045101701 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      22        1.1100642476        1.1100642476       -2.1958855577
      58        1.1416702554        1.1416702554       -3.3403935733
      51        1.2444095958        1.2444095958       -3.7130672085
      50        1.2594104345        1.2594104345       -3.6536141024
guidesymcheck> suggest replacing atom       50 with missing image for atom       22
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69086 E=     -119.6201865862 steps=  101 RMS= 0.60786E-02                               t=     4153.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       50
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69087 E=     -122.0631591844 steps=  107 RMS= 0.68107E-02                               t=     4153.4
guidesymcheck> mean and sd:         0.0970301820        0.3071784736 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      58        1.1100642476        2.2517345030       -3.8704831377
      12        1.1416702554        1.1481667400       -2.3025206435
       5        1.2377026600        1.2380670456       -3.6822832531
      51        1.2428957773        2.4873053732       -3.5155407451
guidesymcheck> suggest replacing atom       51 with missing image for atom       58
guidesymcheck> suggest replacing atom        5 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69088 E=     -120.4223865628 steps=  101 RMS= 0.62513E-02                               t=     4153.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       51
guidesymcheck> suggest replacing atom       12 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69089 E=     -122.0127606593 steps=  110 RMS= 0.63487E-02                               t=     4153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69090 E=    -122.022913086278     steps=   59 RMS= 0.47926E-02 Markov E=    -122.393779236964     t=     4153.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69091 E=    -122.400491095793     steps=   51 RMS= 0.78448E-02 Markov E=    -122.393779236964     t=     4153.6
guidesymopt> initial guidesym value for identity orientation=    -20.08653064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.30361343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16145906     iterations=    24 aa      2.38973       -0.556710        -1.05608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16145906     iterations=    11 aa    -0.499730         2.37997         1.01684    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.30361343     iterations=    15 aa     -1.21746        -1.82358        0.218461    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.30361343     iterations=    22 aa     0.130824E-01     1.05155         1.40988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39397814     iterations=     8 aa     0.958132         1.55087       -0.864836    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27506851     iterations=    25 aa      2.01629       -0.396808        0.511126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31247511     iterations=     8 aa    -0.291213       -0.449148        0.742111    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.30361343     iterations=    16 aa     -1.91841         2.07129        -1.46379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36020411     iterations=    15 aa     -1.49008        0.247494        0.857421E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36977524     iterations=    11 aa    -0.112000        0.199148        -2.61281    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.30361343     iterations=    16 aa    -0.545954         1.10291         2.24406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14925147     iterations=     7 aa     0.234607       -0.890013         2.11572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97432338     iterations=     7 aa     -1.17060         2.46244        0.157210    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34062926     iterations=     9 aa     -1.25480       -0.789165         1.68594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36020411     iterations=     7 aa     0.209812        -2.04181        -1.86115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78852404     iterations=    13 aa     -1.19309        0.602248         2.01682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15426410     iterations=    12 aa     -2.21384        -1.04733         1.39312    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.30361343     iterations=    12 aa    -0.102089         1.07721         1.60221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74554199     iterations=    16 aa      1.84107       -0.724268       -0.965549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36977524     iterations=    10 aa    -0.170506        0.138640E-02   -0.518936    
guidesymopt> BEST orientation guidesym value     -24.30361343     for aa     -1.918409721         2.071291066        -1.463787249     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4004911     RMS=    0.7844810131E-02
guidesymcheck> mean and sd:         0.0571858745        0.2200169257 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        0.8697807011        0.8697807011       -3.3007715279
      22        1.1052335825        1.1052335825       -2.1940055046
      58        1.1215932961        1.1215932961       -3.3322106577
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69092 E=     -122.3917534875 steps=   35 RMS= 0.59432E-02                               t=     4153.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69093 E=     -121.7880761512 steps=   55 RMS= 0.73603E-02                               t=     4153.6
guidesymcheck> mean and sd:         0.0574051546        0.2208321730 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      13        0.8838146290        0.8888476881       -2.6004588119
      58        1.1052335825        2.2268268786       -3.2269377588
      12        1.1215932961        1.1272443898       -3.1039728783
guidesymcheck> suggest replacing atom       12 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69094 E=     -122.2093650521 steps=   67 RMS= 0.71798E-02                               t=     4153.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69095 E=     -121.7543366115 steps=   56 RMS= 0.77970E-02                               t=     4153.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69096 E=    -122.392008023303     steps=  152 RMS= 0.70905E-02 Markov E=    -122.400491095793     t=     4153.8
guidesymopt> initial guidesym value for identity orientation=    -20.06624166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.96025952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95892522     iterations=     5 aa      1.42446        -1.65194        -1.16211    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15080724     iterations=    15 aa    -0.966104       -0.528052       -0.438434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50261292     iterations=     7 aa      1.59937       -0.554784E-01    0.222565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20885612     iterations=    11 aa     0.444233         2.19599       -0.865278    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15080724     iterations=    14 aa    -0.396296        -1.05639        0.837901    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31028583     iterations=     7 aa      2.54002       -0.360893       -0.744746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31533005     iterations=     7 aa     0.560624         1.67262       -0.544317    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15080724     iterations=    13 aa      1.97967        0.672535       -0.513758    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.96025952     iterations=    16 aa    -0.637342E-01     1.07091         1.55104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61395773     iterations=     8 aa      2.03844        0.531891        -1.16888    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25212672     iterations=    11 aa     0.471279         2.67122        0.499448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77989536     iterations=    13 aa      1.52140        0.283408       -0.527443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31028583     iterations=    11 aa    -0.399125       -0.623623        0.537593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31533005     iterations=    10 aa      2.40533        0.846690E-01    -2.04518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50261292     iterations=     8 aa    -0.909996         1.43630        -1.28458    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32209337     iterations=    12 aa      2.27024       -0.402435        0.625157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31533005     iterations=    10 aa     0.729846         1.62689       -0.686086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95999789     iterations=    14 aa     0.468968         1.26185       -0.951847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32209337     iterations=    10 aa      1.18151        -1.90679       -0.278647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25355101     iterations=    13 aa     0.570965        -1.70496        -2.83872    
guidesymopt> BEST orientation guidesym value     -23.96025952     for aa    -0.6373417093E-01     1.070906987         1.551038675     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3920080     RMS=    0.7090468705E-02
guidesymcheck> mean and sd:         0.0992001757        0.3127721236 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      12        1.0572795155        1.0572795155       -3.3386294171
      55        1.0822775140        1.0822775140       -3.4069188016
      22        1.1819352625        1.1819352625       -2.4537568000
      51        1.2402047649        1.2402047649       -3.6537213905
      50        1.2728930484        1.2728930484       -3.6615866280
guidesymcheck> suggest replacing atom       50 with missing image for atom       12
guidesymcheck> suggest replacing atom       51 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69097 E=     -120.1460543175 steps=   97 RMS= 0.73245E-02                               t=     4153.9
guidesymcheck> suggest replacing atom       12 with missing image for atom       50
guidesymcheck> suggest replacing atom       55 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69098 E=     -121.0561856917 steps=  132 RMS= 0.69102E-02                               t=     4154.0
guidesymcheck> mean and sd:         0.0969462020        0.3055486987 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      13        1.0572795155        1.0685407049       -3.1169311969
      12        1.1819352625        2.2392147780       -3.4851609352
       5        1.2277975332        1.2282304335       -3.3414509078
      50        1.2467072607        2.5196003092       -2.7107370545
guidesymcheck> suggest replacing atom       50 with missing image for atom       13
guidesymcheck> suggest replacing atom        5 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69099 E=     -120.1613127679 steps=  132 RMS= 0.73656E-02                               t=     4154.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       50
guidesymcheck> suggest replacing atom       12 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69100 E=     -120.3067135441 steps=  116 RMS= 0.71849E-02                               t=     4154.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69101 E=    -121.542120207920     steps=  202 RMS= 0.73455E-02 Markov E=    -122.392008023303     t=     4154.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69102 E=    -122.400961275159     steps=   49 RMS= 0.60005E-02 Markov E=    -122.392008023303     t=     4154.2
guidesymopt> initial guidesym value for identity orientation=    -20.07422136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.17105569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37849161     iterations=     8 aa     0.563626        -3.10515       -0.282452    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66834370     iterations=     9 aa    -0.450090        -1.92252        -1.26983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37386601     iterations=    25 aa      1.95544         2.11270        -1.59639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01886681     iterations=    14 aa     -2.27265        -1.94951        0.356901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13058773     iterations=     7 aa     0.537554         1.34841        0.740023    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.17105569     iterations=    10 aa    -0.456488        -2.21699        0.649324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19906521     iterations=    19 aa      1.15928        -1.12631         2.56755    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.17105569     iterations=    10 aa     -1.00361         3.06785        -1.49550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01886681     iterations=    10 aa     -2.31593         1.71307       -0.102034    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76237245     iterations=    11 aa     -2.53307        0.410642        0.602600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23088037     iterations=    15 aa     -2.13059        -1.94673        -1.22500    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.17105569     iterations=    14 aa     -2.35608        0.275236       -0.961391    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.17105569     iterations=    19 aa    -0.198479E-02     1.05652         1.44973    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.17105569     iterations=    14 aa     0.115034         1.02201         1.24350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14724692     iterations=     9 aa     0.553509       -0.950151         2.08889    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.17105569     iterations=    18 aa    -0.809751        -2.07183        0.466939    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13058773     iterations=     9 aa    -0.203874         1.59702         1.54429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17660373     iterations=    13 aa     -1.44715       -0.699077        -2.44551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13058773     iterations=     8 aa     -1.57357         1.85352        -2.06785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37849161     iterations=     7 aa      2.69340        -1.34048       -0.193666    
guidesymopt> BEST orientation guidesym value     -24.17105569     for aa     -1.828799066        -1.211643073       -0.2216586583     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4009613     RMS=    0.6000541385E-02
guidesymcheck> mean and sd:         0.0574210910        0.2212619234 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        0.8712252180        0.8712252180       -3.3058786594
      13        1.1130602967        1.1130602967       -2.1823036966
      12        1.1305403090        1.1305403090       -3.3378380635
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69103 E=     -122.4003562732 steps=   33 RMS= 0.59178E-02                               t=     4154.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69104 E=     -121.7896371153 steps=   59 RMS= 0.60972E-02                               t=     4154.3
guidesymcheck> mean and sd:         0.0578600389        0.2228977627 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.8993178874        0.9052736715       -2.6123888120
      12        1.1130602967        2.2436006056       -3.2149363091
      22        1.1305403090        1.1362423778       -3.1021974717
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69105 E=     -122.1921955025 steps=   52 RMS= 0.67927E-02                               t=     4154.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69106 E=     -121.7545392631 steps=   58 RMS= 0.67509E-02                               t=     4154.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69107 E=    -121.117914863389     steps=  100 RMS= 0.59877E-02 Markov E=    -122.400961275159     t=     4154.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69108 E=    -122.393591928847     steps=   53 RMS= 0.72115E-02 Markov E=    -122.400961275159     t=     4154.5
guidesymopt> initial guidesym value for identity orientation=    -20.06853722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.19025241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27832011     iterations=    14 aa     0.414888        0.903787        -2.16693    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20823334     iterations=     9 aa     0.759702E-01    0.976426        -1.19760    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.19025241     iterations=    16 aa     -1.60213        -1.48628       -0.389483E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27832011     iterations=    14 aa      2.50590        0.854037         1.02543    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98559760     iterations=     8 aa    -0.372060E-01    -1.69047       -0.638209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11096491     iterations=     6 aa     -2.36659        0.523551       -0.399105    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.19025241     iterations=     6 aa     0.790030        0.547404       -0.325290    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20199698     iterations=    22 aa      1.24794         1.79887        -1.14582    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.19025241     iterations=     9 aa     -2.05051         1.81426        -1.41636    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.19025241     iterations=    15 aa     -2.13940       -0.657894       -0.539855    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.19025241     iterations=    14 aa    -0.804719        -2.07411        0.468569    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94404873     iterations=    10 aa     0.157657        -1.40131         2.11199    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.19025241     iterations=     9 aa     -2.03735       -0.874756       -0.422827    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20199698     iterations=    12 aa    -0.340069E-01     2.00326       -0.391265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02324975     iterations=    11 aa     -2.85315        0.358119        0.725147E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11096491     iterations=    12 aa     0.649220       -0.588231        -1.78894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20199698     iterations=    19 aa      1.22904         1.80670        -1.13568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45389728     iterations=     9 aa    -0.102704       -0.181012         1.11953    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.19025241     iterations=     8 aa    -0.724742        -2.11175        0.511634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13536376     iterations=    10 aa    -0.174946        -1.28476        -1.10864    
guidesymopt> BEST orientation guidesym value     -24.19025241     for aa     -2.037345454       -0.8747564779       -0.4228273877     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.3935919     RMS=    0.7211544702E-02
guidesymcheck> mean and sd:         0.0569043256        0.2232728817 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        0.8807817245        0.8807817245       -3.3298017391
      13        1.1172694453        1.1172694453       -2.1911343600
      12        1.1442909212        1.1442909212       -3.3434517830
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -122.3899184        -122.3663924    
guidesymcheck> suggest Qu      69109 E=     -122.3899183856 steps=   26 RMS= 0.65471E-02                               t=     4154.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69110 E=     -121.7884560893 steps=   54 RMS= 0.73814E-02                               t=     4154.6
guidesymcheck> mean and sd:         0.0583621279        0.2288815571 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.9740810697        0.9879266069       -2.6003903389
      12        1.1172694453        2.2615603665       -3.2269705532
      22        1.1442909212        1.1504725173       -3.1062917860
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69111 E=     -122.2039404553 steps=   50 RMS= 0.70426E-02                               t=     4154.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69112 E=     -121.7541223159 steps=   51 RMS= 0.76145E-02                               t=     4154.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69113 E=    -122.391873314161     steps=   95 RMS= 0.72497E-02 Markov E=    -122.393591928847     t=     4154.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69114 E=    -122.399745667967     steps=   82 RMS= 0.70182E-02 Markov E=    -122.391873314161     t=     4154.7
guidesymopt> initial guidesym value for identity orientation=    -20.05025876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.14957992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97181956     iterations=     8 aa     -1.72339        0.218524         1.63117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39437928     iterations=    17 aa    -0.460002        -1.26948        -2.33059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12193305     iterations=    17 aa      1.12702       -0.600278         1.00451    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.14957992     iterations=    20 aa      1.09141       -0.200111        -1.75554    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22950207     iterations=    10 aa    -0.594594E-01    -1.20012         1.16293    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15628651     iterations=    18 aa     0.779113         2.11387        0.262230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04739990     iterations=    10 aa      1.40338        -1.35736        -1.48180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04739990     iterations=     9 aa      1.45430        -1.25935        -1.41006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02153327     iterations=    14 aa     -2.81203        0.595975        0.345834E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31420826     iterations=    11 aa    -0.328009        -2.26837        -1.63459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22950207     iterations=    20 aa      2.22414       -0.172336        -1.13758    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45120014     iterations=    12 aa      2.42106        -1.84876       -0.281490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22217050     iterations=    18 aa      1.92085         1.79717        0.730806E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19868505     iterations=     9 aa     0.793925       -0.888465        0.732149    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.14957992     iterations=    13 aa     0.961035        -2.32531         1.20729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15628651     iterations=     8 aa    -0.838655       -0.423199       -0.943017    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31420826     iterations=    18 aa      1.37445        -1.30024       -0.464662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45120014     iterations=     8 aa     0.521708E-01   -0.262893         2.52751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45301219     iterations=     8 aa     0.389448        -1.35355        0.394096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94392577     iterations=    10 aa     0.519447         2.14155         1.04349    
guidesymopt> BEST orientation guidesym value     -24.14957992     for aa     0.9610348064        -2.325307983         1.207285203     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3997457     RMS=    0.7018236460E-02
guidesymcheck> mean and sd:         0.0589807186        0.2257648674 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        0.8598186312        0.8598186312       -3.2811727840
      13        1.1449812150        1.1449812150       -2.2029940618
      12        1.1652456626        1.1652456626       -3.3356205598
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69115 E=     -122.3912314312 steps=   36 RMS= 0.59901E-02                               t=     4154.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69116 E=     -121.7889469702 steps=   55 RMS= 0.71994E-02                               t=     4154.8
guidesymcheck> mean and sd:         0.0585511545        0.2242618512 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.8323265256        0.8348337623       -2.6063471495
      12        1.1449812150        2.3102268776       -3.2233352757
      22        1.1652456626        1.1684797778       -3.1046772050
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69117 E=     -122.2095118031 steps=   68 RMS= 0.64247E-02                               t=     4154.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69118 E=     -121.7549800410 steps=   52 RMS= 0.51646E-02                               t=     4154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69119 E=    -121.754052736750     steps=   68 RMS= 0.68703E-02 Markov E=    -122.399745667967     t=     4154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69120 E=    -121.435609007851     steps=   86 RMS= 0.77136E-02 Markov E=    -122.399745667967     t=     4154.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69121 E=    -122.399785867896     steps=   48 RMS= 0.68438E-02 Markov E=    -122.399745667967     t=     4155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69122 E=    -120.567806302239     steps=   91 RMS= 0.62218E-02 Markov E=    -122.399785867896     t=     4155.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69123 E=    -122.391529734433     steps=   60 RMS= 0.63992E-02 Markov E=    -122.399785867896     t=     4155.1
guidesymopt> initial guidesym value for identity orientation=    -20.08052480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.20100122    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.20100122     iterations=    11 aa     -1.87698        -1.14345       -0.266003    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77207849     iterations=    11 aa    -0.388450        -1.72704         1.38912    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.20100122     iterations=    19 aa    -0.567004         1.10327         2.28083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22405261     iterations=    30 aa     0.662418E-01    0.879170        -1.51319    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.20100122     iterations=    13 aa    -0.595766         1.10111         2.31703    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.20100122     iterations=    14 aa     -1.66570        -1.41672       -0.883788E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19020926     iterations=    17 aa    -0.770923        -2.28180       -0.952246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08986504     iterations=     8 aa      1.40832       -0.102857         1.69549    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.20100122     iterations=    12 aa    -0.429525        -2.22563        0.660641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21853651     iterations=    10 aa    -0.376998       -0.643317        0.565520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05409864     iterations=    10 aa     0.121815         2.09293         1.71904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21853651     iterations=    13 aa      1.25243         2.07424        0.260778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35390115     iterations=    13 aa      2.26922        0.330943        -1.93964    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.20100122     iterations=     8 aa     0.495495        0.828762        0.459295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14967290     iterations=    14 aa     -1.09052        0.377309        -2.35056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22405261     iterations=     6 aa      2.29102       -0.741192        0.510337    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14967290     iterations=     8 aa     -1.95908         1.90669         1.27187    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.20100122     iterations=    15 aa     -1.96107        -1.01146       -0.345228    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.20100122     iterations=    35 aa      1.00900        0.147334        -1.17170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03816940     iterations=    11 aa     0.533226        -2.27094        0.475683    
guidesymopt> BEST orientation guidesym value     -24.20100122     for aa     -1.961074965        -1.011464446       -0.3452277643     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.3915297     RMS=    0.6399195206E-02
guidesymcheck> mean and sd:         0.0569176168        0.2262958219 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        0.9171449693        0.9171449693       -3.3468807637
      13        1.1077132443        1.1077132443       -2.1926275576
      12        1.1672115232        1.1672115232       -3.3368535996
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69124 E=     -122.3913956235 steps=   28 RMS= 0.46230E-02                               t=     4155.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69125 E=     -121.7886442333 steps=   58 RMS= 0.72321E-02                               t=     4155.1
guidesymcheck> mean and sd:         0.0591426335        0.2352652411 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.0595460432        1.0826069185       -2.6005403007
      12        1.1077132443        2.2749247675       -3.2251540303
      22        1.1672115232        1.1735824059       -3.1054583697
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69126 E=     -122.2053701597 steps=   52 RMS= 0.55272E-02                               t=     4155.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69127 E=     -121.7543545788 steps=   50 RMS= 0.76682E-02                               t=     4155.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69128 E=    -121.509585348450     steps=   83 RMS= 0.71524E-02 Markov E=    -122.391529734433     t=     4155.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69129 E=    -122.392968943871     steps=   63 RMS= 0.75446E-02 Markov E=    -122.391529734433     t=     4155.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69130 E=    -121.688752295831     steps=   63 RMS= 0.75271E-02 Markov E=    -122.392968943871     t=     4155.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69131 E=    -122.160459099919     steps=   88 RMS= 0.55186E-02 Markov E=    -122.392968943871     t=     4155.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69132 E=    -121.528561686217     steps=  114 RMS= 0.78736E-02 Markov E=    -122.392968943871     t=     4155.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69133 E=    -122.105326808413     steps=   56 RMS= 0.47388E-02 Markov E=    -122.392968943871     t=     4155.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69134 E=    -122.401114234499     steps=   46 RMS= 0.38910E-02 Markov E=    -122.392968943871     t=     4155.5
guidesymopt> initial guidesym value for identity orientation=    -20.07578688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.17370877    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38978479     iterations=    12 aa     -1.54312        0.959442E-01    0.191440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39381361     iterations=     5 aa     0.414535         1.70577       -0.392312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05210522     iterations=     9 aa    -0.621607        -1.49988         1.45449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76345523     iterations=    11 aa     0.794302         1.22471         1.30068    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.17370877     iterations=    17 aa     -1.78960         2.26214        -1.48585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76345523     iterations=     8 aa     0.888100        -1.41838        -1.99961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18118125     iterations=    13 aa      1.82299        0.949312       -0.483676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17035565     iterations=    10 aa     -1.79013         1.10190        0.876630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67406130     iterations=    12 aa     -1.08216        0.848384        0.378462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18118125     iterations=    17 aa     -1.32898        0.542211        -2.17293    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94187902     iterations=     5 aa     -1.17125        0.132345        -1.04203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05210522     iterations=    11 aa      1.23877        -1.63538        -1.67702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38978479     iterations=     9 aa     -1.50126       -0.579587        0.866616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94187902     iterations=    11 aa     -1.01595         1.01584        -2.18542    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21404802     iterations=    17 aa     -1.69982         2.30501         1.09943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16425545     iterations=    12 aa     0.631931E-01    -1.06861       -0.941358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90765477     iterations=    17 aa    -0.109443         2.73023       -0.954753E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.17370877     iterations=    20 aa    -0.593574        -2.16723        0.580830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18118125     iterations=     6 aa      2.02229        0.573684       -0.731690    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19100176     iterations=    16 aa      1.99009        -2.23736       -0.797080    
guidesymopt> BEST orientation guidesym value     -24.17370877     for aa     -2.249787443       -0.3431290710       -0.6951202302     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4011142     RMS=    0.3890991716E-02
guidesymcheck> mean and sd:         0.0574171228        0.2212361360 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        0.8617775719        0.8617775719       -3.3028935489
      13        1.1226710940        1.1226710940       -2.1847500388
      12        1.1263761127        1.1263761127       -3.3382159312
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69135 E=     -122.3923403843 steps=   34 RMS= 0.78299E-02                               t=     4155.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69136 E=     -121.7877754282 steps=   52 RMS= 0.79041E-02                               t=     4155.6
guidesymcheck> mean and sd:         0.0578340244        0.2227713087 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.8884592718        0.8932058306       -2.5843249057
      12        1.1226710940        2.2490472068       -3.2246613870
      22        1.1263761127        1.1314498742       -3.1058234556
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69137 E=     -122.2022828176 steps=   53 RMS= 0.71202E-02                               t=     4155.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69138 E=     -121.7538670745 steps=   53 RMS= 0.79911E-02                               t=     4155.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69139 E=    -122.391265619843     steps=   85 RMS= 0.63788E-02 Markov E=    -122.401114234499     t=     4155.7
guidesymopt> initial guidesym value for identity orientation=    -19.99949402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.18944716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21065810     iterations=    15 aa     0.561887         2.49288        -1.20994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09187989     iterations=    14 aa    -0.194824        0.840865        0.800806    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.18944716     iterations=     8 aa     -1.70934        -1.37127       -0.123185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23493742     iterations=    10 aa      2.27092       -0.149419E-01    -1.08630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21065810     iterations=    24 aa     0.991377        0.529561         1.94940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25438113     iterations=    11 aa     0.127755       -0.628694         2.17787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16148364     iterations=    11 aa     -1.19153       -0.365870         1.61930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16112638     iterations=     7 aa     -1.79814        0.982939        0.359619    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.18944716     iterations=    10 aa     -2.22045         1.39914        -1.32084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25438113     iterations=    11 aa    -0.538560       -0.665920E-01    -1.03367    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.18944716     iterations=    15 aa      1.10286       -0.414637        -2.07900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37034219     iterations=    15 aa     -1.10371         1.19738        -1.03967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21065810     iterations=    12 aa     -2.25771       -0.831476        0.973072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42188870     iterations=     8 aa      2.24843         1.96430        0.149361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37034219     iterations=    16 aa      1.59161       -0.238211        0.247462E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37948651     iterations=    10 aa     0.178517        0.887861        -1.77232    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.18944716     iterations=    11 aa      1.24000        -2.26671         1.27977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23493742     iterations=     9 aa    -0.947351       -0.562592       -0.695060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21065810     iterations=    13 aa     0.493662       -0.831003       -0.847430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17816808     iterations=    17 aa     -1.17429        0.495348        0.652640E-01
guidesymopt> BEST orientation guidesym value     -24.18944716     for aa      1.240004925        -2.266709485         1.279765993     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3912656     RMS=    0.6378807140E-02
guidesymcheck> mean and sd:         0.0578107375        0.2297246687 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        0.9679892812        0.9679892812       -3.3389331736
      55        1.0854930881        1.0854930881       -2.2024926734
      22        1.1965204739        1.1965204739       -3.3311801334
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69140 E=     -122.3904993139 steps=   24 RMS= 0.76847E-02                               t=     4155.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69141 E=     -121.7892341440 steps=   57 RMS= 0.69425E-02                               t=     4155.8
guidesymcheck> mean and sd:         0.0595272452        0.2368199811 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.0778457728        1.1018014293       -2.6028163568
      22        1.0854930881        2.2820135620       -3.2222867009
      13        1.1965204739        1.2045894508       -3.1056567271
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69142 E=     -122.2040628593 steps=   53 RMS= 0.78856E-02                               t=     4155.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69143 E=     -121.7541456006 steps=   56 RMS= 0.72165E-02                               t=     4155.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69144 E=    -120.949533013777     steps=   77 RMS= 0.60010E-02 Markov E=    -122.391265619843     t=     4155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69145 E=    -122.007219923148     steps=   78 RMS= 0.74558E-02 Markov E=    -122.391265619843     t=     4155.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69146 E=    -121.262148301729     steps=   92 RMS= 0.77871E-02 Markov E=    -122.391265619843     t=     4156.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69147 E=    -120.600110197187     steps=   88 RMS= 0.78979E-02 Markov E=    -122.391265619843     t=     4156.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69148 E=    -121.639312145765     steps=   54 RMS= 0.66481E-02 Markov E=    -122.391265619843     t=     4156.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69149 E=    -122.401034786703     steps=   53 RMS= 0.50047E-02 Markov E=    -122.391265619843     t=     4156.1
guidesymopt> initial guidesym value for identity orientation=    -20.00116105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.17219110    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.17219110     iterations=    13 aa     0.673776        0.672145       -0.343221E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.17219110     iterations=    18 aa      1.03985        0.375683E-01    -1.37617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21713633     iterations=     7 aa     0.398994         2.08526        0.567713    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38554651     iterations=    12 aa     -1.49254        0.387291       -0.137034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27078235     iterations=    11 aa    -0.874999E-02   -0.594190         1.77044    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.17219110     iterations=    10 aa     0.417167        0.874698        0.626625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16824634     iterations=    10 aa     -1.31401       -0.160002E-01    0.770229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05284720     iterations=     9 aa      1.57603        -1.80285         2.01558    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01506405     iterations=     7 aa     0.301625         1.30855       -0.557660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36240743     iterations=     6 aa    -0.593451         1.65588        0.428849    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.17219110     iterations=    13 aa      1.08638       -0.189952        -1.75202    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18996851     iterations=     8 aa    -0.423142        -1.17087        -1.19211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02314921     iterations=    10 aa      1.67541       -0.282823       -0.623562    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21085529     iterations=    21 aa     0.730247       -0.765199        0.386907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18530637     iterations=    10 aa     -1.07316       -0.386466       -0.705327    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38554651     iterations=     8 aa      1.60904        0.149041        0.402880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21713633     iterations=    12 aa      2.21913        -1.39778        -1.54600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05018939     iterations=    17 aa     0.220260       -0.209203       -0.617571    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.17219110     iterations=    18 aa    -0.616410         1.09244         2.34425    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36240743     iterations=     9 aa     -2.01161       -0.125004        -2.38794    
guidesymopt> BEST orientation guidesym value     -24.17219110     for aa     -2.100333508       -0.7596779147       -0.4892217694     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4010348     RMS=    0.5004731603E-02
guidesymcheck> mean and sd:         0.0575166466        0.2219040955 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        0.8537135043        0.8537135043       -3.3040577355
      55        1.1319285439        1.1319285439       -2.1825544862
      22        1.1319301075        1.1319301075       -3.3345087388
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69150 E=     -122.3911288885 steps=   35 RMS= 0.50973E-02                               t=     4156.1
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69151 E=     -121.7887935100 steps=   52 RMS= 0.74557E-02                               t=     4156.2
guidesymcheck> mean and sd:         0.0578532930        0.2231247208 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        0.8752588746        0.8792506542       -2.5934028884
      22        1.1319285439        2.2638586515       -3.2247995447
      13        1.1319301075        1.1362668786       -3.1000180964
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69152 E=     -122.1910458492 steps=   51 RMS= 0.62557E-02                               t=     4156.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69153 E=     -121.7544060364 steps=   53 RMS= 0.70782E-02                               t=     4156.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69154 E=    -120.375186109643     steps=   81 RMS= 0.67266E-02 Markov E=    -122.401034786703     t=     4156.3
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69155 E=    -122.399789393643     steps=   42 RMS= 0.73882E-02 Markov E=    -122.401034786703     t=     4156.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69156 E=    -122.399681826611     steps=   49 RMS= 0.67431E-02 Markov E=    -122.399789393643     t=     4156.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69157 E=    -122.400116075457     steps=   55 RMS= 0.73512E-02 Markov E=    -122.399681826611     t=     4156.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69158 E=    -122.399983062801     steps=   50 RMS= 0.62925E-02 Markov E=    -122.400116075457     t=     4156.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69159 E=    -122.400309974677     steps=   48 RMS= 0.70273E-02 Markov E=    -122.399983062801     t=     4156.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69160 E=    -121.407800485091     steps=   60 RMS= 0.47758E-02 Markov E=    -122.400309974677     t=     4156.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69161 E=    -122.399764820847     steps=   52 RMS= 0.71471E-02 Markov E=    -122.400309974677     t=     4156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69162 E=    -121.655856079575     steps=   82 RMS= 0.69142E-02 Markov E=    -122.399764820847     t=     4156.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69163 E=    -122.391138791063     steps=   96 RMS= 0.64959E-02 Markov E=    -122.399764820847     t=     4156.6
guidesymopt> initial guidesym value for identity orientation=    -20.03441933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.04175485    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28985255     iterations=    17 aa     -1.66104         1.34673        0.388534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24196436     iterations=    22 aa    -0.900627       -0.755386         2.83464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24196436     iterations=    16 aa      2.53014        0.227379        0.839405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28985255     iterations=    23 aa     -2.39632        -1.04596         1.45928    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19172451     iterations=    11 aa      2.33479       -0.447446E-01   -0.897316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39508636     iterations=     6 aa      1.66784       -0.516069         1.93515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27101444     iterations=    12 aa    -0.855808        0.501104        -2.37518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89508539     iterations=     8 aa    -0.910807         1.19696        0.384576    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28985255     iterations=    19 aa     0.496084       -0.900745       -0.106304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97422504     iterations=     8 aa     0.138853        -1.73329         2.63706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27535922     iterations=     8 aa    -0.123690        0.189125        -2.53852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83875404     iterations=    11 aa    -0.974885        0.993455         1.06119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76677012     iterations=     9 aa      1.15199        -1.61845        -1.72158    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.04175485     iterations=    13 aa     0.933320        0.315821       -0.845690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.04175485     iterations=     8 aa     0.993225        0.181871        -1.11119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24196436     iterations=     7 aa    -0.903917       -0.736969         2.81063    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34689905     iterations=    15 aa      1.61210        0.283377        0.515810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28985255     iterations=    21 aa     -2.34279        -1.34562         1.52382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28985255     iterations=    19 aa    -0.426691        -1.09907        -1.67695    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.04175485     iterations=    16 aa     0.964703        0.250098       -0.978684    
guidesymopt> BEST orientation guidesym value     -24.04175485     for aa     -2.294080323       -0.1882601525       -0.7687941944     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3911388     RMS=    0.6495853822E-02
guidesymcheck> mean and sd:         0.0964655759        0.3087083154 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      55        1.1067537043        1.1067537043       -2.1958249102
      22        1.1884933675        1.1884933675       -3.3349802413
      50        1.2494998037        1.2494998037       -3.6817139131
      51        1.2511573205        1.2511573205       -3.6636973297
guidesymcheck> suggest replacing atom       51 with missing image for atom       55
guidesymcheck> suggest replacing atom       50 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69164 E=     -120.5221881772 steps=  128 RMS= 0.61448E-02                               t=     4156.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       51
guidesymcheck> suggest replacing atom       22 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69165 E=     -121.3371285900 steps=  102 RMS= 0.77713E-02                               t=     4156.7
guidesymcheck> mean and sd:         0.0987990976        0.3156695473 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      58        1.0767105649        1.1010883811       -2.9896581533
      22        1.1067537043        2.2952470718       -3.7709610156
      13        1.1884933675        1.1949440643       -2.3997864592
      51        1.2440365387        2.4951938593       -3.5151371060
       5        1.2687034693        1.2687782346       -2.4924982925
guidesymcheck> suggest replacing atom        5 with missing image for atom       58
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69166 E=     -120.1464643889 steps=   97 RMS= 0.63538E-02                               t=     4156.8
guidesymcheck> suggest replacing atom       58 with missing image for atom        5
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69167 E=     -121.1363049964 steps=   97 RMS= 0.57629E-02                               t=     4156.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69168 E=    -120.688506066462     steps=   98 RMS= 0.74590E-02 Markov E=    -122.391138791063     t=     4156.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69169 E=    -122.400364754648     steps=   48 RMS= 0.63071E-02 Markov E=    -122.391138791063     t=     4156.9
guidesymopt> initial guidesym value for identity orientation=    -20.02298049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.02167711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44629169     iterations=    16 aa      2.35549        -1.68791       -0.735533    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.02167711     iterations=    15 aa     -1.57442         2.55072        -1.50321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98399912     iterations=     9 aa    -0.921667       -0.841306         1.17778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13892174     iterations=    11 aa     -1.27833       -0.196524         2.41444    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.02167711     iterations=    17 aa     0.726248        -2.35649         1.12325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25088527     iterations=     8 aa      1.67267         1.39150         1.47053    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.02167711     iterations=    12 aa     -1.99160       -0.969031       -0.373008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43641488     iterations=    20 aa     0.722211        -1.24846        0.771115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30219673     iterations=     9 aa      2.29602        -1.98930       -0.231937    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.02167711     iterations=     8 aa      1.09418       -0.259813        -1.85805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13892174     iterations=     8 aa      1.97908        -1.13679        0.739086    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.02167711     iterations=    13 aa    -0.439853         1.10157         2.11454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43641488     iterations=     8 aa     0.909266         1.57819       -0.840350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25629733     iterations=    40 aa      1.30871        -1.95933       -0.143969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44629169     iterations=    12 aa    -0.232315       -0.486533        0.930296    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.02167711     iterations=     9 aa     -2.00441       -0.946463       -0.385899    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28537059     iterations=    11 aa     0.362674       -0.966593       -0.358831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44629169     iterations=    18 aa     0.335468       -0.649745         2.71144    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93538138     iterations=    12 aa    -0.448587        -1.09878         1.24261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25629733     iterations=     8 aa     0.257685        -2.42316       -0.598552    
guidesymopt> BEST orientation guidesym value     -24.02167711     for aa    -0.4398527909         1.101569940         2.114537119     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4003648     RMS=    0.6307074682E-02
guidesymcheck> mean and sd:         0.0974021739        0.3056869517 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      13        1.1468409096        1.1468409096       -2.5152648256
      22        1.1519938772        1.1519938772       -3.3398651526
      51        1.2290284845        1.2290284845       -3.6556954749
       5        1.2701627676        1.2701627676       -3.6570063082
guidesymcheck> suggest replacing atom        5 with missing image for atom       13
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69170 E=     -119.9125332857 steps=  107 RMS= 0.76546E-02                               t=     4157.0
guidesymcheck> suggest replacing atom       13 with missing image for atom        5
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69171 E=     -121.3150415699 steps=   92 RMS= 0.56744E-02                               t=     4157.1
guidesymcheck> mean and sd:         0.0962967291        0.3019166453 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      22        1.1468409096        2.2988347868       -3.0504815310
      55        1.1519938772        1.1555590376       -2.3782490840
      51        1.2241550860        2.4531835705       -2.6012300196
      50        1.2246231464        1.2257178668       -3.5582867091
guidesymcheck> suggest replacing atom       50 with missing image for atom       22
guidesymcheck> suggest replacing atom       51 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69172 E=     -120.1229528449 steps=   99 RMS= 0.77382E-02                               t=     4157.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       50
guidesymcheck> suggest replacing atom       55 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69173 E=     -121.1536899684 steps=  121 RMS= 0.45655E-02                               t=     4157.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69174 E=    -121.153052976069     steps=   99 RMS= 0.56876E-02 Markov E=    -122.400364754648     t=     4157.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69175 E=    -122.400183899204     steps=   68 RMS= 0.73589E-02 Markov E=    -122.400364754648     t=     4157.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69176 E=    -122.400805282417     steps=   56 RMS= 0.48481E-02 Markov E=    -122.400183899204     t=     4157.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69177 E=    -120.976276745196     steps=   79 RMS= 0.66661E-02 Markov E=    -122.400805282417     t=     4157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69178 E=    -122.399911689375     steps=   51 RMS= 0.68035E-02 Markov E=    -122.400805282417     t=     4157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69179 E=    -121.569536592917     steps=   68 RMS= 0.73923E-02 Markov E=    -122.399911689375     t=     4157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69180 E=    -122.400767338727     steps=   46 RMS= 0.72422E-02 Markov E=    -122.399911689375     t=     4157.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69181 E=    -121.191111026691     steps=   72 RMS= 0.76040E-02 Markov E=    -122.400767338727     t=     4157.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69182 E=    -122.400084265613     steps=   49 RMS= 0.76842E-02 Markov E=    -122.400767338727     t=     4157.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69183 E=    -121.538825630733     steps=  103 RMS= 0.49007E-02 Markov E=    -122.400084265613     t=     4157.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69184 E=    -120.556739458943     steps=   66 RMS= 0.72129E-02 Markov E=    -122.400084265613     t=     4157.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69185 E=    -121.608731155631     steps=   70 RMS= 0.72791E-02 Markov E=    -122.400084265613     t=     4157.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69186 E=    -122.400487447479     steps=   63 RMS= 0.58879E-02 Markov E=    -122.400084265613     t=     4157.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69187 E=    -122.400885593429     steps=   68 RMS= 0.50061E-02 Markov E=    -122.400487447479     t=     4157.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69188 E=    -121.639943130290     steps=   64 RMS= 0.54085E-02 Markov E=    -122.400885593429     t=     4157.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69189 E=    -122.400281750897     steps=   63 RMS= 0.66214E-02 Markov E=    -122.400885593429     t=     4157.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69190 E=    -121.395356727861     steps=   44 RMS= 0.72307E-02 Markov E=    -122.400281750897     t=     4157.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69191 E=    -122.400702217784     steps=   65 RMS= 0.56443E-02 Markov E=    -122.400281750897     t=     4157.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69192 E=    -122.400371369300     steps=   78 RMS= 0.57351E-02 Markov E=    -122.400702217784     t=     4157.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69193 E=    -122.399882223030     steps=   55 RMS= 0.75003E-02 Markov E=    -122.400371369300     t=     4157.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69194 E=    -122.400880719238     steps=   90 RMS= 0.61140E-02 Markov E=    -122.399882223030     t=     4158.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69195 E=    -120.579384952102     steps=  107 RMS= 0.52511E-02 Markov E=    -122.400880719238     t=     4158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69196 E=    -122.400153018038     steps=   49 RMS= 0.70928E-02 Markov E=    -122.400880719238     t=     4158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69197 E=    -122.271942665545     steps=   79 RMS= 0.74333E-02 Markov E=    -122.400153018038     t=     4158.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69198 E=    -122.400731298688     steps=   46 RMS= 0.71737E-02 Markov E=    -122.400153018038     t=     4158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69199 E=    -122.400559413299     steps=   58 RMS= 0.74723E-02 Markov E=    -122.400731298688     t=     4158.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69200 E=    -118.962143704180     steps=  104 RMS= 0.69851E-02 Markov E=    -122.400559413299     t=     4158.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69201 E=    -122.390553081419     steps=   64 RMS= 0.72215E-02 Markov E=    -122.400559413299     t=     4158.3
guidesymopt> initial guidesym value for identity orientation=    -20.12623746    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99354029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81920081     iterations=     9 aa    -0.218283         1.60649        -2.58308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28742088     iterations=    22 aa     -2.44734       -0.887343         1.43049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24399890     iterations=    15 aa    -0.747525        0.860229       -0.404011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74970301     iterations=     9 aa     -2.81806       -0.437570        0.395110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98568048     iterations=    11 aa     -1.63780         1.87017       -0.942548E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42092940     iterations=    16 aa     0.250527        -1.07756         1.88467    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.99354029     iterations=    23 aa     0.680671        0.665877       -0.225984E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04782028     iterations=     7 aa     -1.45170        0.147806        0.303388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42092940     iterations=    11 aa     0.686555         2.15755        0.539362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98928598     iterations=    11 aa      1.09566         2.42627       -0.816738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58419817     iterations=    15 aa     -1.96428        0.328886        -1.92496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42092940     iterations=     8 aa      2.16291        -1.57826        -1.32756    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60869753     iterations=     8 aa     -2.02865         1.28038         1.78478    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77725166     iterations=     9 aa     -2.24525         1.68384        0.408365    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.99354029     iterations=     8 aa     0.960572        0.257213       -0.966589    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.99354029     iterations=    21 aa     -2.28799         1.15896        -1.25736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28742088     iterations=    22 aa     -1.28338         1.69606        0.146347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24263956     iterations=     8 aa      3.07452       -0.339603E-01   -0.302090E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42092940     iterations=    13 aa    -0.380267       -0.876158        0.724873    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.99354029     iterations=    22 aa     0.455410        0.850838        0.539997    
guidesymopt> BEST orientation guidesym value     -23.99354029     for aa     -2.287986668         1.158961613        -1.257355854     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3905531     RMS=    0.7221455608E-02
guidesymcheck> mean and sd:         0.0972610012        0.3069707890 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      55        1.0798531886        1.0798531886       -2.1892075754
      22        1.1108759876        1.1108759876       -3.3350738891
      53        1.2696982892        1.2696982892       -3.8104572745
      29        1.3105614461        1.3105614461       -3.7850180218
guidesymcheck> suggest replacing atom       29 with missing image for atom       55
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69202 E=     -120.0997811229 steps=   86 RMS= 0.54730E-02                               t=     4158.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       29
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69203 E=     -122.0217649523 steps=   83 RMS= 0.71166E-02                               t=     4158.4
guidesymcheck> mean and sd:         0.0996512019        0.3132826864 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      22        1.0798531886        2.1907291761       -3.3675021016
      13        1.1108759876        1.1208398745       -2.4493501016
      58        1.1364101401        1.1682125994       -3.3000453530
      39        1.2569005589        1.2601468495       -2.7229410774
      53        1.2572088775        2.5269071668       -3.9220400053
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
guidesymcheck> suggest replacing atom       39 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69204 E=     -121.7424522211 steps=  152 RMS= 0.62949E-02                               t=     4158.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
guidesymcheck> suggest replacing atom       13 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69205 E=     -120.5459988743 steps=   75 RMS= 0.78522E-02                               t=     4158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69206 E=    -120.765223135564     steps=  103 RMS= 0.73577E-02 Markov E=    -122.390553081419     t=     4158.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69207 E=    -121.866485676928     steps=   59 RMS= 0.77911E-02 Markov E=    -122.390553081419     t=     4158.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69208 E=    -122.400532532383     steps=   68 RMS= 0.59268E-02 Markov E=    -122.390553081419     t=     4158.7
guidesymopt> initial guidesym value for identity orientation=    -20.09117171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.01997298    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.01997298     iterations=    16 aa     0.805049        0.517055       -0.396429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07595064     iterations=    13 aa    -0.793718         1.16095        -2.51392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41989123     iterations=    11 aa      1.83635         1.25938       -0.183928    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.01997298     iterations=    23 aa     0.952431        0.268945       -0.940243    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.01997298     iterations=     7 aa     0.538198        0.789025        0.344509    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74998626     iterations=    15 aa     -1.16078        0.997829        0.694974    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.01997298     iterations=     8 aa     0.327844        0.923321        0.818465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07595064     iterations=    18 aa      2.12251        0.343690       -0.339975    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.01997298     iterations=    10 aa     0.275484        0.949291        0.926186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20441833     iterations=     7 aa     0.302542        -2.04940        -2.00922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32021761     iterations=    14 aa      1.30291        0.365884         2.34091    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.01997298     iterations=     8 aa     0.659620        0.683612        0.325820E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28296994     iterations=     6 aa      2.15933        0.222122        -2.06433    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.01997298     iterations=    17 aa    -0.833144E-01     1.06652         1.58084    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.01997298     iterations=     6 aa    -0.406255         1.09946         2.07031    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08690629     iterations=    10 aa      1.21834        -1.23998       -0.753822    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28296994     iterations=    10 aa     0.195465        -1.51727        0.209514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32021761     iterations=    23 aa      1.05340       -0.347153         1.31687    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.01997298     iterations=    13 aa    -0.761843         1.07179         2.52136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41989123     iterations=    24 aa    -0.957449         1.04691        -2.85833    
guidesymopt> BEST orientation guidesym value     -24.01997298     for aa     0.6596198603        0.6836122563        0.3258203537E-01 acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -122.4005325     RMS=    0.5926761985E-02
guidesymcheck> mean and sd:         0.0977436116        0.3089135203 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      13        1.1356548124        1.1356548124       -2.5136188777
      22        1.1372720782        1.1372720782       -3.3358296336
      39        1.2377533586        1.2377533586       -3.9143763950
      53        1.3280674338        1.3280674338       -3.7239008099
guidesymcheck> suggest replacing atom       53 with missing image for atom       13
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69209 E=     -121.7410251992 steps=  135 RMS= 0.71286E-02                               t=     4158.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       53
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69210 E=     -122.0221352925 steps=   58 RMS= 0.70392E-02                               t=     4158.8
guidesymcheck> mean and sd:         0.0980554941        0.3109836324 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      22        1.1356548125        2.2729268907       -2.9951224290
      55        1.1372720782        1.1412031814       -2.4482358168
      53        1.2456874443        2.5737548781       -3.8216816516
      29        1.3743254354        1.3793799435       -3.3702469446
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
guidesymcheck> suggest replacing atom       53 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69211 E=     -120.0999041037 steps=   96 RMS= 0.68165E-02                               t=     4158.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
guidesymcheck> suggest replacing atom       55 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69212 E=     -122.0226269968 steps=   63 RMS= 0.71311E-02                               t=     4158.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69213 E=    -119.897079787599     steps=   76 RMS= 0.70921E-02 Markov E=    -122.400532532383     t=     4159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69214 E=    -122.399979223724     steps=   56 RMS= 0.73561E-02 Markov E=    -122.400532532383     t=     4159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69215 E=    -122.400356889519     steps=   46 RMS= 0.67093E-02 Markov E=    -122.399979223724     t=     4159.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69216 E=    -122.222648471149     steps=   51 RMS= 0.65453E-02 Markov E=    -122.400356889519     t=     4159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69217 E=    -121.684754949227     steps=   76 RMS= 0.60159E-02 Markov E=    -122.400356889519     t=     4159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69218 E=    -122.399569339786     steps=   53 RMS= 0.76557E-02 Markov E=    -122.400356889519     t=     4159.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69219 E=    -121.706931122500     steps=   54 RMS= 0.71759E-02 Markov E=    -122.399569339786     t=     4159.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69220 E=    -122.400074034845     steps=   49 RMS= 0.68580E-02 Markov E=    -122.399569339786     t=     4159.2
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69221 E=    -120.543688677420     steps=   99 RMS= 0.75793E-02 Markov E=    -122.400074034845     t=     4159.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69222 E=    -122.400020177514     steps=   63 RMS= 0.66743E-02 Markov E=    -122.400074034845     t=     4159.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69223 E=    -122.400911933531     steps=   70 RMS= 0.55945E-02 Markov E=    -122.400020177514     t=     4159.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69224 E=    -122.400526550403     steps=   57 RMS= 0.79578E-02 Markov E=    -122.400911933531     t=     4159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69225 E=    -122.399845302423     steps=   56 RMS= 0.76683E-02 Markov E=    -122.400526550403     t=     4159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69226 E=    -121.397070889507     steps=   95 RMS= 0.75774E-02 Markov E=    -122.399845302423     t=     4159.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69227 E=    -121.715558060989     steps=   54 RMS= 0.70264E-02 Markov E=    -122.399845302423     t=     4159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69228 E=    -120.502573093045     steps=   79 RMS= 0.79013E-02 Markov E=    -122.399845302423     t=     4159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69229 E=    -122.400140496048     steps=   45 RMS= 0.75107E-02 Markov E=    -122.399845302423     t=     4159.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69230 E=    -121.520978128986     steps=   48 RMS= 0.62016E-02 Markov E=    -122.400140496048     t=     4159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69231 E=    -118.921795807598     steps=  106 RMS= 0.70461E-02 Markov E=    -122.400140496048     t=     4159.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69232 E=    -122.208836808561     steps=   86 RMS= 0.79122E-02 Markov E=    -122.400140496048     t=     4159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69233 E=    -120.964306504958     steps=  109 RMS= 0.71492E-02 Markov E=    -122.400140496048     t=     4159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69234 E=    -122.400359550990     steps=   43 RMS= 0.68660E-02 Markov E=    -122.400140496048     t=     4159.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69235 E=    -121.892199688843     steps=   86 RMS= 0.65624E-02 Markov E=    -122.400359550990     t=     4159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69236 E=    -122.400635314455     steps=   51 RMS= 0.79811E-02 Markov E=    -122.400359550990     t=     4159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69237 E=    -122.400690805564     steps=   55 RMS= 0.57057E-02 Markov E=    -122.400635314455     t=     4159.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69238 E=    -121.691822982705     steps=   70 RMS= 0.62005E-02 Markov E=    -122.400690805564     t=     4159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69239 E=    -122.400326865612     steps=   67 RMS= 0.64234E-02 Markov E=    -122.400690805564     t=     4159.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69240 E=    -121.754911560572     steps=   57 RMS= 0.79098E-02 Markov E=    -122.400326865612     t=     4160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69241 E=    -122.399375970989     steps=   48 RMS= 0.78653E-02 Markov E=    -122.400326865612     t=     4160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69242 E=    -122.401088789009     steps=   43 RMS= 0.50931E-02 Markov E=    -122.399375970989     t=     4160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69243 E=    -122.400688072594     steps=   58 RMS= 0.68736E-02 Markov E=    -122.401088789009     t=     4160.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69244 E=    -121.333893294348     steps=   51 RMS= 0.72594E-02 Markov E=    -122.400688072594     t=     4160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69245 E=    -122.400582521157     steps=   59 RMS= 0.55448E-02 Markov E=    -122.400688072594     t=     4160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69246 E=    -122.399952809787     steps=   51 RMS= 0.64843E-02 Markov E=    -122.400582521157     t=     4160.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69247 E=    -121.805212998979     steps=   89 RMS= 0.68205E-02 Markov E=    -122.399952809787     t=     4160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69248 E=    -120.443258987664     steps=   72 RMS= 0.73110E-02 Markov E=    -122.399952809787     t=     4160.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69249 E=    -119.977700814017     steps=  118 RMS= 0.74510E-02 Markov E=    -122.399952809787     t=     4160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69250 E=    -122.170174861268     steps=   55 RMS= 0.50139E-02 Markov E=    -122.399952809787     t=     4160.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69251 E=    -121.110244517649     steps=   64 RMS= 0.63612E-02 Markov E=    -122.399952809787     t=     4160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69252 E=    -121.664097721931     steps=   66 RMS= 0.74930E-02 Markov E=    -122.399952809787     t=     4160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69253 E=    -122.400552893293     steps=   42 RMS= 0.78903E-02 Markov E=    -122.399952809787     t=     4160.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69254 E=    -120.822370734479     steps=   94 RMS= 0.52396E-02 Markov E=    -122.400552893293     t=     4160.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69255 E=    -122.400267680373     steps=   46 RMS= 0.78669E-02 Markov E=    -122.400552893293     t=     4160.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69256 E=    -122.400408973965     steps=   60 RMS= 0.71617E-02 Markov E=    -122.400267680373     t=     4160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69257 E=    -121.664507727739     steps=   48 RMS= 0.64127E-02 Markov E=    -122.400408973965     t=     4160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69258 E=    -122.401042964938     steps=   46 RMS= 0.64309E-02 Markov E=    -122.400408973965     t=     4160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69259 E=    -121.780581336623     steps=   50 RMS= 0.71391E-02 Markov E=    -122.401042964938     t=     4160.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69260 E=    -122.400391330394     steps=   63 RMS= 0.69030E-02 Markov E=    -122.401042964938     t=     4160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69261 E=    -121.408534256505     steps=   92 RMS= 0.49144E-02 Markov E=    -122.400391330394     t=     4160.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69262 E=    -122.316447330205     steps=   94 RMS= 0.70819E-02 Markov E=    -122.400391330394     t=     4160.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69263 E=    -122.399602484020     steps=   50 RMS= 0.72192E-02 Markov E=    -122.400391330394     t=     4160.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69264 E=    -122.400874001170     steps=   50 RMS= 0.60481E-02 Markov E=    -122.399602484020     t=     4160.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69265 E=    -121.780641272580     steps=   48 RMS= 0.44268E-02 Markov E=    -122.400874001170     t=     4160.9
guidesymopt> initial guidesym value for identity orientation=    -19.96837986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.53241261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16994738     iterations=     9 aa     -1.01225        0.105117        -1.62305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32065156     iterations=    24 aa      1.50578        -1.57802        0.979793E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27732665     iterations=    18 aa     -1.55561         1.45973        0.318868    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.53241261     iterations=    16 aa    -0.608254        -2.16258        0.572237    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24997357     iterations=     6 aa     0.432116        -1.06483        0.108769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66719416     iterations=     6 aa    -0.852909         1.23540         1.34590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27732665     iterations=     9 aa      1.16545         2.08092        -1.16966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24422685     iterations=    13 aa      1.99402       -0.263049         2.10707    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.53241261     iterations=    11 aa     -2.13359         1.62805        -1.37612    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.53241261     iterations=    30 aa      2.29151        -1.77758         1.48863    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.53241261     iterations=    19 aa     -2.23923       -0.383850       -0.675871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01796555     iterations=    10 aa      2.58385        0.587722       -0.265491    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.53241261     iterations=    31 aa    -0.587654         1.10099         2.30924    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.53241261     iterations=    22 aa     0.862253        -2.34048         1.17397    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66719416     iterations=    14 aa      1.57029        0.426798        -1.78496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18116314     iterations=     8 aa    -0.133591        0.443573E-01   -0.809190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20162777     iterations=     8 aa     -1.56440       -0.101303        0.188023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13745929     iterations=    15 aa     -1.68812         1.40130        0.928910E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01796555     iterations=     8 aa      2.30037        -1.75968       -0.731309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24422685     iterations=    22 aa     -2.26270        0.186613        -2.39411    
guidesymopt> BEST orientation guidesym value     -23.53241261     for aa    -0.5876542329         1.100991443         2.309240790     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7806413     RMS=    0.4426848957E-02
guidesymcheck> mean and sd:         0.1225677360        0.3111971011 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        1.1173391296        1.1173391296       -2.4706164822
      22        1.1612874273        1.1612874273       -3.4199921477
       5        1.3468356637        1.3468356637       -3.8407344954
guidesymcheck> suggest replacing atom        5 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69266 E=     -120.6091881165 steps=   45 RMS= 0.63330E-02                               t=     4160.9
guidesymcheck> suggest replacing atom       13 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69267 E=     -121.6222419603 steps=   60 RMS= 0.73872E-02                               t=     4161.0
guidesymcheck> mean and sd:         0.1278047285        0.3299131987 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.1612874273        1.1751568979       -2.2713194776
       5        1.3926717420        2.7395074057       -3.8222909941
      58        1.3995442280        1.4222736676       -3.0497618259
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69268 E=     -120.9936765625 steps=   33 RMS= 0.58233E-02                               t=     4161.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69269 E=     -121.8920205567 steps=   46 RMS= 0.63964E-02                               t=     4161.0
guidesymcheck> new minimum improves the energy from     -121.7806413     to     -121.8920206    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69270 E=    -122.008681499084     steps=   67 RMS= 0.74986E-02 Markov E=    -121.892020556651     t=     4161.0
guidesymopt> initial guidesym value for identity orientation=    -20.21186934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28066961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05601277     iterations=    12 aa     0.907786         2.51218        -1.01955    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.40749593     iterations=    15 aa    -0.339764         1.10486         1.98669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11325319     iterations=    11 aa     0.489858       -0.513697        0.222455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66165102     iterations=     9 aa    -0.620277E-01    -1.88392         1.53352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14741249     iterations=    12 aa     0.356099       -0.933002       -0.605785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14050801     iterations=    11 aa      1.28179         1.08048        -2.46112    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.40749593     iterations=    12 aa     0.915145        0.348679       -0.760864    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92405566     iterations=     9 aa     -2.03137        0.832861         1.05149    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.40749593     iterations=     5 aa     0.492924        0.827692        0.473655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80814539     iterations=    13 aa     -1.47724        0.373749         1.88703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28486721     iterations=    23 aa      1.14347         1.38444         1.40598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14741249     iterations=    12 aa    -0.111615         2.25283       -0.725192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92405566     iterations=     8 aa     0.619190E-01    -1.13467       -0.469929    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40984294     iterations=     6 aa     -1.05167        0.905992        -2.72775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14741249     iterations=    11 aa     0.969602       -0.340022        0.986087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40984294     iterations=    12 aa     -2.01358         1.93574         1.41985    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.40749593     iterations=    15 aa     -2.13196         1.62600        -1.37077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69793992     iterations=    10 aa     0.948577        0.761095        -1.54422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72876098     iterations=     7 aa      1.61230         1.19479         2.50891    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.40749593     iterations=    12 aa      2.11954        -1.89707         1.46611    
guidesymopt> BEST orientation guidesym value     -23.40749593     for aa      2.119539757        -1.897069048         1.466108452     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0086815     RMS=    0.7498645470E-02
guidesymcheck> mean and sd:         0.1415836620        0.4307474241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.9990375983        2.9990375983       -3.7858612256
guidesymcheck> mean and sd:         0.1570750971        0.4505554274 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.8879837693        5.8870213675       -3.7858612256
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69271 E=    -121.482497292443     steps=  125 RMS= 0.60853E-02 Markov E=    -122.008681499084     t=     4161.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69272 E=    -121.522023919549     steps=   79 RMS= 0.66214E-02 Markov E=    -122.008681499084     t=     4161.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69273 E=    -121.340294222705     steps=   69 RMS= 0.75422E-02 Markov E=    -122.008681499084     t=     4161.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69274 E=    -121.723272948694     steps=   93 RMS= 0.64952E-02 Markov E=    -122.008681499084     t=     4161.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69275 E=    -122.272223998460     steps=   73 RMS= 0.64639E-02 Markov E=    -122.008681499084     t=     4161.3
guidesymopt> initial guidesym value for identity orientation=    -20.15797454    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23890818    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27158290     iterations=     8 aa      1.57744        0.144166        0.285071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.31984875     iterations=     9 aa      1.01355        0.132762        -1.18693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71383275     iterations=    11 aa     0.127447        -1.73356         2.13965    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40780130     iterations=    10 aa     -1.08621        0.311195        -2.01050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86735395     iterations=     9 aa      1.61849       -0.685474         1.10904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.43653876     iterations=     8 aa    -0.710443       -0.221637         2.52017    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72923089     iterations=     9 aa      2.05294         1.98337       -0.504252    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89187015     iterations=    12 aa     -2.36030        0.130459         1.39789    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17835669     iterations=    15 aa      1.15462        -1.78221       -0.374214    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16718439     iterations=    17 aa      1.84052        0.753747        -1.70697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16718439     iterations=    12 aa     -1.66358       -0.720514        -1.79443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40780130     iterations=    10 aa    -0.527900         2.37192         1.00314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12793513     iterations=     7 aa     0.540560E-01    -1.02779        -1.30033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86735395     iterations=     9 aa      2.07928        0.907959         2.12999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24974931     iterations=     7 aa     -1.26498         2.46874         1.09176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27158290     iterations=    18 aa     -1.41210       -0.864041        0.994712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16718439     iterations=    15 aa      2.04097        0.486327        -1.89273    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71528252     iterations=     7 aa     0.460408        0.162439         2.12232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12793513     iterations=     8 aa    -0.306304         2.25957       -0.687388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07654051     iterations=     8 aa    -0.115473         2.50747       -0.506924    
guidesymopt> BEST orientation guidesym value     -23.31984875     for aa      1.013548050        0.1327621474        -1.186931077     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2722240     RMS=    0.6463895039E-02
guidesymcheck> mean and sd:         0.1853898133        0.5218344441 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.9626788104        1.9626788104       -3.2309943961
      29        3.0127996299        3.0127996299       -3.7132104134
guidesymcheck> suggest replacing atom       29 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69276 E=     -122.2220182004 steps=   52 RMS= 0.72518E-02                               t=     4161.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69277 E=     -122.2724546790 steps=   72 RMS= 0.61280E-02                               t=     4161.4
guidesymcheck> mean and sd:         0.1777876389        0.4972551859 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7648789807        1.9896364382       -3.0396575339
      29        3.0383516387        6.0511512686       -3.7132089758
guidesymcheck> suggest replacing atom       29 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69278 E=     -121.2983174820 steps=   44 RMS= 0.78722E-02                               t=     4161.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69279 E=     -121.8211899290 steps=   55 RMS= 0.54517E-02                               t=     4161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69280 E=    -120.790733125316     steps=   58 RMS= 0.78113E-02 Markov E=    -122.272223998460     t=     4161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69281 E=    -120.426299989356     steps=   47 RMS= 0.75840E-02 Markov E=    -122.272223998460     t=     4161.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69282 E=    -122.272641149585     steps=   60 RMS= 0.55615E-02 Markov E=    -122.272223998460     t=     4161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69283 E=    -120.940615494629     steps=   95 RMS= 0.66882E-02 Markov E=    -122.272641149585     t=     4161.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69284 E=    -120.911732236460     steps=   96 RMS= 0.63049E-02 Markov E=    -122.272641149585     t=     4161.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69285 E=    -121.189545718822     steps=  104 RMS= 0.68889E-02 Markov E=    -122.272641149585     t=     4161.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69286 E=    -122.272269821712     steps=   64 RMS= 0.66159E-02 Markov E=    -122.272641149585     t=     4161.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69287 E=    -120.982756545986     steps=   83 RMS= 0.78098E-02 Markov E=    -122.272269821712     t=     4161.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69288 E=    -122.272138437682     steps=   81 RMS= 0.63348E-02 Markov E=    -122.272269821712     t=     4161.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69289 E=    -121.689441531999     steps=   89 RMS= 0.60812E-02 Markov E=    -122.272138437682     t=     4161.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69290 E=    -121.846266854739     steps=   95 RMS= 0.53069E-02 Markov E=    -122.272138437682     t=     4162.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69291 E=    -122.272511093866     steps=   50 RMS= 0.56093E-02 Markov E=    -122.272138437682     t=     4162.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69292 E=    -121.834081703921     steps=   95 RMS= 0.65867E-02 Markov E=    -122.272511093866     t=     4162.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69293 E=    -122.271646173292     steps=   64 RMS= 0.74188E-02 Markov E=    -122.272511093866     t=     4162.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69294 E=    -122.271269510574     steps=   47 RMS= 0.79788E-02 Markov E=    -122.271646173292     t=     4162.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69295 E=    -119.977894086350     steps=   68 RMS= 0.73925E-02 Markov E=    -122.271269510574     t=     4162.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69296 E=    -122.272513813154     steps=   87 RMS= 0.59840E-02 Markov E=    -122.271269510574     t=     4162.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69297 E=    -120.447502362524     steps=  134 RMS= 0.55507E-02 Markov E=    -122.272513813154     t=     4162.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69298 E=    -121.953574544924     steps=   72 RMS= 0.63963E-02 Markov E=    -122.272513813154     t=     4162.4
guidesymopt> initial guidesym value for identity orientation=    -20.04004133    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.32552732    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.32552732     iterations=    16 aa     -2.26232         1.16740        -1.26517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06266093     iterations=    17 aa     -1.70005         1.41146        0.134908    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70330557     iterations=    10 aa     -2.74800       -0.859659        0.468638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03994134     iterations=    16 aa     0.441275        -1.48178        0.485771    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.32552732     iterations=    10 aa      1.07227       -0.487218E-01    -1.48710    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.32552732     iterations=     7 aa     0.415197        -2.36228         1.04255    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97412784     iterations=    14 aa      1.65794        -1.20660        0.369045E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07783508     iterations=    10 aa     -1.57923         2.73675        0.589347E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49977691     iterations=    10 aa     0.285463       -0.401671        -1.87460    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.32552732     iterations=    10 aa      1.36322        -2.23223         1.33910    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84074382     iterations=     9 aa     -1.92378       -0.435334         2.06296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88894497     iterations=     7 aa    -0.919092       -0.626570       -0.192271    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.32552732     iterations=    17 aa    -0.580974        -2.16529        0.605065    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.32552732     iterations=    14 aa     0.853437        0.474771       -0.479685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07783508     iterations=    12 aa    -0.477028E-02   -0.601280E-01     2.86411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99764466     iterations=    10 aa      2.28690        0.489304       -0.654180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.32552732     iterations=    17 aa     -2.34133        0.273240       -0.956643    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09273178     iterations=     7 aa    -0.319615         1.95807        -1.93761    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.32552732     iterations=     8 aa    -0.194534        -2.28552        0.791304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95727048     iterations=    10 aa     -1.26534        0.291297         1.27459    
guidesymopt> BEST orientation guidesym value     -23.32552732     for aa    -0.5809736139        -2.165292135        0.6050647032     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.9535745     RMS=    0.6396299152E-02
guidesymcheck> mean and sd:         0.1582029451        0.4694468753 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.9887666567        1.9887666567       -2.8691889320
       6        2.1095472498        2.1095472498       -2.8331317903
      29        2.2780311313        2.2780311313       -3.2492145405
guidesymcheck> suggest replacing atom       29 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69299 E=     -121.6384082876 steps=   85 RMS= 0.73636E-02                               t=     4162.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69300 E=     -121.3867129475 steps=   38 RMS= 0.71211E-02                               t=     4162.5
guidesymcheck> mean and sd:         0.1667579279        0.4801408991 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.8404121367        2.1646295489       -2.9123349869
      58        2.0121257834        2.0565147985       -3.0572473865
      39        2.4278670801        2.4316689277       -3.4595693621
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69301 E=     -121.0603393585 steps=   77 RMS= 0.73930E-02                               t=     4162.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69302 E=     -121.4349810351 steps=   37 RMS= 0.70142E-02                               t=     4162.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69303 E=    -121.660455240290     steps=  137 RMS= 0.79206E-02 Markov E=    -121.953574544924     t=     4162.6
guidesymopt> initial guidesym value for identity orientation=    -20.57886500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67739765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50679745     iterations=    32 aa    -0.457035         2.45516       -0.371434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82637610     iterations=    10 aa     -1.65011        -2.32091       -0.723757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54674017     iterations=    13 aa      2.34312        0.224972       -0.842294    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.96525464     iterations=    14 aa     -2.25029       -0.338856       -0.693999    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.96525464     iterations=    20 aa     0.996397        0.178994        -1.10420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83719740     iterations=     7 aa      2.47396        -1.39507        0.480581    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49637157     iterations=     8 aa     0.525405        -1.20795         2.50809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53178849     iterations=    16 aa      1.79323         2.17296         1.92881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50679745     iterations=    15 aa     0.834936        0.163133         2.18605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53178849     iterations=    15 aa    -0.690654         1.01524       -0.787096E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53178849     iterations=    15 aa      2.05760         1.53375         1.80805    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53178849     iterations=    14 aa     -1.48425       -0.728078         2.30585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01564042     iterations=    11 aa     0.220917         1.92134         1.52464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46318591     iterations=    15 aa     0.501508         1.94844         2.00869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54674017     iterations=    13 aa     -1.11121        0.263314        -2.04610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46318591     iterations=     8 aa      1.49208        0.523867        0.598477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49637157     iterations=    16 aa    -0.610329       -0.752345        0.562476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52230892     iterations=    11 aa     0.758034        -1.37507         2.86972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42362267     iterations=     6 aa      2.41015        0.580944        0.977159    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31123971     iterations=    11 aa      2.96466        0.881181        -1.55052    
guidesymopt> BEST orientation guidesym value     -23.96525464     for aa     -2.250292232       -0.3388563315       -0.6939993852     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6604552     RMS=    0.7920580279E-02
guidesymcheck> mean and sd:         0.0857633257        0.2738248104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8990939119        1.8990939119       -2.7710960996
guidesymcheck> mean and sd:         0.1070802833        0.3517568186 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.8713667175        2.6916651533       -2.7258243228
      58        1.9637773437        1.9724112110       -2.9702269458
guidesymcheck> suggest replacing atom       58 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69304 E=     -121.1425573495 steps=   38 RMS= 0.79580E-02                               t=     4162.7
guidesymcheck> suggest replacing atom        6 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69305 E=     -121.6561072728 steps=   54 RMS= 0.78657E-02                               t=     4162.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69306 E=    -121.609759113629     steps=   60 RMS= 0.73043E-02 Markov E=    -121.660455240290     t=     4162.7
guidesymopt> initial guidesym value for identity orientation=    -20.37409748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38391742    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51626871     iterations=     6 aa     -1.17360        0.594507        -2.38520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45895670     iterations=    15 aa     -1.96452        0.826225        0.553370    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47845056     iterations=    20 aa      2.12526        0.188504E-01     1.19749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91592719     iterations=     8 aa    -0.337299        0.300661         1.36692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29902427     iterations=    12 aa     0.565785       -0.632750        0.154138    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.52362407     iterations=    15 aa     0.946015        0.296972       -0.857893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45895670     iterations=    14 aa     -2.27513       -0.110915         1.04975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46924249     iterations=     6 aa     0.778756        -1.41029        0.798115    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47845056     iterations=    11 aa      2.03965       -0.292571         1.01711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51626871     iterations=    23 aa      2.14576        0.624789       -0.657708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43842088     iterations=    13 aa     0.876877        -1.39765         2.89893    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01245637     iterations=     9 aa    -0.998147E-01     2.01166         1.80842    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45895670     iterations=     8 aa     0.459363       -0.967626       -0.487853    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.52362407     iterations=    19 aa     -2.01101       -0.916229       -0.385962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01245637     iterations=    10 aa    -0.970637        -1.24374        0.856701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96570600     iterations=     8 aa     0.118161         2.03554         1.54255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51626871     iterations=    15 aa     -1.15606        0.229786        -1.91874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96108787     iterations=    15 aa     0.458357        -1.55220         1.17725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38391742     iterations=    12 aa     -1.50708         2.75132        0.322692E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01089834     iterations=     8 aa     0.367995       -0.144640        0.572258    
guidesymopt> BEST orientation guidesym value     -23.52362407     for aa     -2.011006444       -0.9162289108       -0.3859615308     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6097591     RMS=    0.7304344577E-02
guidesymcheck> mean and sd:         0.1450707112        0.3261491710 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      29        1.2870710577        1.2870710577       -3.6890291877
      55        1.3693811249        1.3693811249       -2.7932203212
      22        1.5907462282        1.5907462282       -3.6022972964
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69307 E=     -121.6099562283 steps=   23 RMS= 0.68493E-02                               t=     4162.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69308 E=     -121.1864942123 steps=  120 RMS= 0.76241E-02                               t=     4162.8
guidesymcheck> mean and sd:         0.1566482397        0.3456581648 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.3219658159        2.9127120441       -3.7313032639
      39        1.4763475337        1.4918475501       -2.5442480943
      58        1.5484304437        1.5635001825       -2.6269693437
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69309 E=     -121.0363800931 steps=   63 RMS= 0.76514E-02                               t=     4162.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69310 E=     -121.1551064835 steps=   49 RMS= 0.70390E-02                               t=     4162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69311 E=    -120.075037034003     steps=   68 RMS= 0.74787E-02 Markov E=    -121.609759113629     t=     4162.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69312 E=    -120.780993211533     steps=   75 RMS= 0.64391E-02 Markov E=    -121.609759113629     t=     4163.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69313 E=    -121.256677206014     steps=  114 RMS= 0.49545E-02 Markov E=    -121.609759113629     t=     4163.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69314 E=    -121.353248459193     steps=   82 RMS= 0.63881E-02 Markov E=    -121.609759113629     t=     4163.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69315 E=    -121.497500439566     steps=  132 RMS= 0.59686E-02 Markov E=    -121.609759113629     t=     4163.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69316 E=    -121.596725730128     steps=  123 RMS= 0.69744E-02 Markov E=    -121.609759113629     t=     4163.2
guidesymopt> initial guidesym value for identity orientation=    -20.20258804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.46571899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24010989     iterations=     7 aa    -0.830776        -1.37804       -0.846501    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.46571899     iterations=    13 aa     0.931125        0.305692       -0.841255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.46571899     iterations=    13 aa     -1.03182        -1.96018        0.349845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91106705     iterations=    10 aa    -0.493013         1.16132        0.240961    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70039326     iterations=    17 aa     0.295656        0.442194         1.96676    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08494784     iterations=     7 aa     -2.03396        0.791389         1.47750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18851776     iterations=    12 aa    -0.995096       -0.228003       -0.392523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15137597     iterations=    10 aa     0.157737       -0.713454       -0.780062    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14778160     iterations=    11 aa     -2.26927        0.785012        0.513340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59193875     iterations=    14 aa    -0.172269        -1.53655        0.541263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32837705     iterations=     8 aa     -1.12893       -0.404960         1.82911    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.46571899     iterations=    11 aa     -2.34912        0.770595        -1.12543    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41613798     iterations=    19 aa    -0.837431       -0.446432       -0.656192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14778160     iterations=    10 aa     0.963054        0.424072         2.38014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32837705     iterations=    13 aa      2.25245        0.582598         1.03688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41613798     iterations=    12 aa     0.845294         2.07111        0.373467    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24010989     iterations=     5 aa    -0.748285        -1.41045       -0.761799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17351788     iterations=    13 aa      1.23128        0.140766         2.00467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19223946     iterations=    10 aa    -0.911881        -2.21486        -2.18009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41613798     iterations=    17 aa     -2.58046         1.49262         1.46590    
guidesymopt> BEST orientation guidesym value     -23.46571899     for aa     0.9311249118        0.3056915236       -0.8412551433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5967257     RMS=    0.6974384201E-02
guidesymcheck> mean and sd:         0.1281358710        0.3161171388 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.3937627965        1.3937627965       -3.6809268780
      39        1.7056136077        1.7056136077       -3.7420651726
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69317 E=     -120.8000818846 steps=   94 RMS= 0.57136E-02                               t=     4163.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69318 E=     -121.5948217703 steps=   27 RMS= 0.72655E-02                               t=     4163.3
guidesymcheck> mean and sd:         0.1331742738        0.3449281770 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.2730798759        2.6668426723       -3.7228763209
      29        1.3717849880        1.3921418831       -3.5495966256
      55        1.9783390503        2.9946477638       -2.9687105733
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69319 E=     -120.5926643330 steps=   65 RMS= 0.78766E-02                               t=     4163.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69320 E=     -121.1988882785 steps=   65 RMS= 0.79184E-02                               t=     4163.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69321 E=    -121.073417925088     steps=   50 RMS= 0.76635E-02 Markov E=    -121.596725730128     t=     4163.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69322 E=    -121.597407487030     steps=   58 RMS= 0.79392E-02 Markov E=    -121.596725730128     t=     4163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69323 E=    -121.598061803078     steps=   54 RMS= 0.64192E-02 Markov E=    -121.597407487030     t=     4163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69324 E=    -121.597426082449     steps=   62 RMS= 0.55735E-02 Markov E=    -121.598061803078     t=     4163.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69325 E=    -121.619050183001     steps=   65 RMS= 0.79924E-02 Markov E=    -121.597426082449     t=     4163.6
guidesymopt> initial guidesym value for identity orientation=    -20.24606679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26086916    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.79227863     iterations=    14 aa     0.660618        0.682858        0.185761E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39957509     iterations=    15 aa     0.594617       -0.388745        0.787813    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.79227863     iterations=    17 aa    -0.421463         1.09712         2.08167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36133992     iterations=    18 aa     -2.44812       -0.532158         1.27942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10573255     iterations=     8 aa    -0.527760E-01    -2.08537        -1.85742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28584128     iterations=     7 aa    -0.530285E-01    -2.19700       -0.576081    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20082154     iterations=    12 aa      1.14717         1.60042       -0.941729    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.79227863     iterations=    14 aa      1.03249       -0.971754        -2.75593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36133992     iterations=    13 aa    -0.715481         2.03529       -0.262170    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24196727     iterations=    10 aa     -1.75721       -0.611711        -1.83865    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.79227863     iterations=    17 aa     -1.06445        -1.93523        0.309597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71571259     iterations=     9 aa     -1.28768         1.77843        -1.15049    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10573255     iterations=     8 aa     0.719031        -1.68901        -1.30774    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.79227863     iterations=     8 aa     -2.34906        0.844383        -1.16495    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.79227863     iterations=    19 aa      2.75714        -1.37219         1.50503    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71571259     iterations=    12 aa     0.981969       -0.738996        -1.11598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21665610     iterations=    10 aa     -1.56800         2.12803         1.69716    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.79227863     iterations=    14 aa     -2.33034        0.972179        -1.20427    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59419160     iterations=    11 aa    -0.427832        0.350152        0.692707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39957509     iterations=    13 aa    -0.663371       -0.676083        -2.57054    
guidesymopt> BEST orientation guidesym value     -23.79227863     for aa     0.6606175370        0.6828575849        0.1857610128E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6190502     RMS=    0.7992359516E-02
guidesymcheck> mean and sd:         0.0558861942        0.1569793050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.1013182469        1.1013182469       -2.7683456146
guidesymcheck> mean and sd:         0.0752594320        0.2504829687 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.2022816913        1.4710619087       -3.1667358332
       6        1.6092049495        2.7105231964       -2.7683456146
guidesymcheck> suggest replacing atom        6 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69326 E=     -121.6245215529 steps=   40 RMS= 0.78496E-02                               t=     4163.6
guidesymcheck> suggest replacing atom       13 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69327 E=     -121.6246793333 steps=   48 RMS= 0.69157E-02                               t=     4163.7
guidesymcheck> new minimum improves the energy from     -121.6190502     to     -121.6245216    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69328 E=    -121.624370338497     steps=   84 RMS= 0.71284E-02 Markov E=    -121.624521552857     t=     4163.7
guidesymopt> initial guidesym value for identity orientation=    -20.23882215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25296009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22259264     iterations=    18 aa     -1.65486       -0.557263        -3.12346    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11598985     iterations=    12 aa     -1.18452        0.969970       -0.682783    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.94633836     iterations=    13 aa     -1.17560         2.95511        -1.49885    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20145266     iterations=     9 aa      1.37514       -0.794701       -0.786455    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83496921     iterations=    11 aa    -0.524606        -1.50661         2.62677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44946570     iterations=    10 aa    -0.424572         2.45977       -0.373272    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75377232     iterations=     9 aa      1.29723        -1.64242        0.813944    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89768929     iterations=    14 aa     0.340145        -1.86601       -0.132274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02188048     iterations=     6 aa     0.492447       -0.100701         2.31998    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44946570     iterations=    11 aa     -1.99698         1.47101        0.286569    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44946570     iterations=    10 aa    -0.936290         2.28312       -0.187887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21812422     iterations=    14 aa      2.24591        0.683461E-01    -2.12107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46730289     iterations=    18 aa     -1.48631         2.11709         1.26897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33833606     iterations=    11 aa    -0.996034       -0.502618         2.21097    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21812422     iterations=    14 aa    -0.729878         1.50688        0.699696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90760275     iterations=    17 aa      1.56263        -1.42474        -1.52558    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.94633836     iterations=     8 aa     -1.40875        -1.67762        0.854117E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25620172     iterations=     7 aa      1.81924         1.09559        -1.45678    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.94633836     iterations=    16 aa     0.889609        0.396033       -0.696528    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68524217     iterations=     6 aa     0.306089         1.51803         2.36786    
guidesymopt> BEST orientation guidesym value     -23.94633836     for aa     0.8896090537        0.3960327924       -0.6965280817     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6243703     RMS=    0.7128405018E-02
guidesymcheck> mean and sd:         0.0365859617        0.0729846069 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        0.3111895254        0.3111895254       -2.9076477941
      11        0.3763498278        0.3763498278       -3.6162023244
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69329 E=     -120.8358225267 steps=   56 RMS= 0.73727E-02                               t=     4163.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69330 E=     -121.5170401720 steps=   44 RMS= 0.72738E-02                               t=     4163.8
guidesymcheck> mean and sd:         0.0365859617        0.0729846069 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        0.3111895254        0.3685093956       -3.2208620459
      17        0.3763498277        0.6272612794       -3.3130140449
guidesymcheck> suggest replacing atom       17 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69331 E=     -121.8135473819 steps=   54 RMS= 0.73039E-02                               t=     4163.8
guidesymcheck> suggest replacing atom        6 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69332 E=     -121.5267979788 steps=   54 RMS= 0.63379E-02                               t=     4163.9
guidesymcheck> new minimum improves the energy from     -121.6243703     to     -121.8135474    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69333 E=    -120.516528123794     steps=   86 RMS= 0.72184E-02 Markov E=    -121.813547381904     t=     4163.9
guidesymopt> initial guidesym value for identity orientation=    -19.96246775    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.96723450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63838912     iterations=     6 aa      1.21279        0.769612E-01    0.814546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04920988     iterations=     9 aa     -1.07584        -3.05513       -0.343286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15766897     iterations=    14 aa     0.204418        -1.32899         1.90765    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10446679     iterations=    15 aa      1.50227       -0.330717       -0.299372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69869406     iterations=     8 aa     0.321418         1.11881       -0.500300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10446679     iterations=    10 aa     -1.50838       -0.684820        0.699099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27584092     iterations=    17 aa     -1.08042        0.125670       -0.999608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83733788     iterations=     7 aa     0.561122        -2.43917        -1.59579    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.96723450     iterations=    19 aa     -1.94111        -1.06268       -0.333244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32398616     iterations=    16 aa     -1.16395        0.494343        0.996779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63838912     iterations=     8 aa     -1.83105        0.714127        0.369832E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.96723450     iterations=    11 aa      1.05601       -0.245929E-01    -1.50699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85469893     iterations=     8 aa    -0.670558         1.27063       -0.749342    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63838912     iterations=    10 aa     -1.15609        -2.27363         1.69696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00543970     iterations=     9 aa    -0.328770        -1.50319       -0.328217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37264352     iterations=     9 aa      1.86334         2.11963       -0.956487    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32398616     iterations=    14 aa     -1.48726       -0.786891         2.43483    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10446679     iterations=    10 aa     -1.24009        -1.25635         1.24058    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11385087     iterations=    22 aa     0.624436E-01     2.43411         2.37090    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55721895     iterations=     6 aa     0.828230         1.51204       -0.252241    
guidesymopt> BEST orientation guidesym value     -23.96723450     for aa      1.056012753       -0.2459286870E-01    -1.506993058     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8135474     RMS=    0.7218446560E-02
guidesymcheck> mean and sd:         0.0250116276        0.0507501123 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        0.3227209353        0.3227209353       -3.1921492703
guidesymcheck> mean and sd:         0.0250116276        0.0507501123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        0.3227209353        0.3472779100       -3.0579246472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69334 E=    -121.456622332282     steps=   63 RMS= 0.78968E-02 Markov E=    -121.813547381904     t=     4164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69335 E=    -121.814170650840     steps=   59 RMS= 0.32684E-02 Markov E=    -121.813547381904     t=     4164.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69336 E=    -120.880488755708     steps=   93 RMS= 0.53770E-02 Markov E=    -121.814170650840     t=     4164.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69337 E=    -120.002473018111     steps=   97 RMS= 0.70009E-02 Markov E=    -121.814170650840     t=     4164.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69338 E=    -121.814323760162     steps=   88 RMS= 0.55030E-02 Markov E=    -121.814170650840     t=     4164.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69339 E=    -121.813833538747     steps=   62 RMS= 0.66590E-02 Markov E=    -121.814323760162     t=     4164.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69340 E=    -119.947086342132     steps=   89 RMS= 0.66705E-02 Markov E=    -121.813833538747     t=     4164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69341 E=    -120.916924725463     steps=  100 RMS= 0.56537E-02 Markov E=    -121.813833538747     t=     4164.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69342 E=    -121.365439576239     steps=   67 RMS= 0.79944E-02 Markov E=    -121.813833538747     t=     4164.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69343 E=    -120.835003014894     steps=   99 RMS= 0.71010E-02 Markov E=    -121.813833538747     t=     4164.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69344 E=    -121.829359323694     steps=   76 RMS= 0.58401E-02 Markov E=    -121.813833538747     t=     4164.5
guidesymopt> initial guidesym value for identity orientation=    -19.87678627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42108921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.56815820     iterations=    12 aa     -1.55643         1.07717        -1.52061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19594255     iterations=    10 aa     -1.03355        -2.18375        -1.11870    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66064620     iterations=    14 aa      1.38795         1.30863        -1.89007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20568106     iterations=    18 aa    -0.229720        -2.41314       -0.908060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52838130     iterations=     7 aa     -1.55879        0.261206         2.38676    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.02156663     iterations=    13 aa     0.969415        0.224539        -1.06007    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.02156663     iterations=     7 aa     -1.97403        -1.01828       -0.364082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19082510     iterations=    14 aa     0.746757        -1.05536         2.36698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13239856     iterations=    11 aa      1.60911       -0.560783         1.97910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62215667     iterations=    11 aa    -0.952727        0.548173       -0.260395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03106211     iterations=    13 aa    -0.801452E-01   -0.869680         1.53789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88572175     iterations=     9 aa      1.87095         2.50092        0.135445E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25051248     iterations=    12 aa     0.295771         1.04141        -1.27658    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08774481     iterations=    16 aa      1.54701        0.539843        0.843799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68053796     iterations=     7 aa     0.567459        0.703704       -0.861598    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.02156663     iterations=     9 aa    -0.642248         1.07259         2.36326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20568106     iterations=     9 aa      2.17526       -0.716270        0.486935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62063556     iterations=     9 aa      1.27880        -1.82659        -1.24794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20568106     iterations=     9 aa    -0.949910        0.128848         1.18857    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08774481     iterations=    24 aa      1.44965       -0.635541       -0.323136    
guidesymopt> BEST orientation guidesym value     -23.02156663     for aa     0.9694145455        0.2245390161        -1.060069956     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8293593     RMS=    0.5840098849E-02
guidesymcheck> mean and sd:         0.1843192589        0.4197712830 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.4842497882        1.4842497882       -3.8524154580
      29        1.5128984112        1.5128984112       -3.7095823572
      58        1.6887736566        1.6887736566       -2.9958423086
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69345 E=     -121.4881253615 steps=   59 RMS= 0.71012E-02                               t=     4164.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69346 E=     -121.8293426717 steps=   49 RMS= 0.59060E-02                               t=     4164.6
guidesymcheck> mean and sd:         0.1831490220        0.4259265109 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.1260152088        3.8147888654       -3.0008672616
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69347 E=    -120.429695827838     steps=   73 RMS= 0.72145E-02 Markov E=    -121.829359323694     t=     4164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69348 E=    -121.521850030598     steps=   65 RMS= 0.73677E-02 Markov E=    -121.829359323694     t=     4164.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69349 E=    -121.562560614462     steps=   60 RMS= 0.79425E-02 Markov E=    -121.829359323694     t=     4164.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69350 E=    -121.867108777831     steps=   92 RMS= 0.54734E-02 Markov E=    -121.829359323694     t=     4164.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.26542647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53362921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41302728     iterations=     6 aa     0.585206       -0.328205        0.866178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16707118     iterations=    10 aa      1.52320        -2.11230        -1.39730    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06633748     iterations=     9 aa      1.39154        0.812845        0.844253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33862341     iterations=     9 aa    -0.713616        0.658770        0.317713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43535803     iterations=    20 aa     0.974312         1.95331        0.269046    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.07085065     iterations=    16 aa     -1.28915        -1.79201        0.158761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91834582     iterations=     8 aa    -0.765202       -0.265854        -1.66665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33862341     iterations=    19 aa     0.565251        -2.13662       -0.445485    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29318644     iterations=    15 aa     -2.02387        0.725227         1.61814    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67019119     iterations=    11 aa     -1.63180         1.42593       -0.233435E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16707118     iterations=     7 aa     -1.02969       -0.358128E-02   -0.778531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78101943     iterations=    13 aa     -1.36623        -1.53788         2.26238    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.07085065     iterations=    27 aa      1.03033        0.376341E-01    -1.41302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53362921     iterations=    17 aa     0.378088       -0.923532       -0.239124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53362921     iterations=    15 aa     -1.78401         1.26886        0.499502    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33862341     iterations=    13 aa      2.11413       -0.767274        0.636894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91834582     iterations=    12 aa      1.72546         1.75720       -0.370270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33862341     iterations=    14 aa      2.42209        0.565198         1.19010    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.07085065     iterations=    13 aa    -0.156953         1.06104         1.67358    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29318644     iterations=    23 aa     0.891184         1.61954       -0.744065    
guidesymopt> BEST orientation guidesym value     -23.07085065     for aa      1.030334980        0.3763406974E-01    -1.413015706     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8671088     RMS=    0.5473423344E-02
guidesymcheck> mean and sd:         0.2262286296        0.5566161784 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        2.1377720157        2.1377720157       -3.1850847806
      22        3.3755970706        3.3755970706       -3.7869779430
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69351 E=     -121.6235539998 steps=   98 RMS= 0.55160E-02                               t=     4164.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69352 E=     -121.3331601760 steps=   45 RMS= 0.65436E-02                               t=     4164.8
guidesymcheck> mean and sd:         0.2040557369        0.4860086073 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        3.0455681298        3.0721492023       -3.7344172076
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69353 E=    -121.791927205161     steps=   66 RMS= 0.76078E-02 Markov E=    -121.867108777831     t=     4164.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69354 E=    -121.032155209652     steps=   92 RMS= 0.78304E-02 Markov E=    -121.867108777831     t=     4164.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69355 E=    -121.963020607122     steps=   82 RMS= 0.46666E-02 Markov E=    -121.867108777831     t=     4165.0
guidesymopt> initial guidesym value for identity orientation=    -20.09198206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45608369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26559109     iterations=    21 aa      1.76023        -2.41770        -1.55263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.41796635     iterations=    10 aa     0.912598        0.777946         1.27038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06399652     iterations=    12 aa      1.92806        -1.41893        -1.19965    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45608369     iterations=    14 aa     0.149856         2.23045       -0.695569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65860211     iterations=    10 aa      1.68674       -0.436955       -0.863974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21405975     iterations=    18 aa      2.11253        0.337702         2.57558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81624908     iterations=    12 aa    -0.778460         2.22842         1.63962    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.99498018     iterations=    15 aa     -2.36422       -0.506532E-02   -0.852541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73087752     iterations=     7 aa      1.60111        -1.43714         1.01631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27689204     iterations=    14 aa      1.45816        -1.71007       -0.101954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.45072617     iterations=    12 aa     0.984289        -1.52585         1.42803    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.99498018     iterations=    15 aa     -2.15987       -0.700523       -0.539014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14837326     iterations=    17 aa     -1.50325        0.534174       -0.211866    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21405975     iterations=    16 aa      1.11840         1.49565       -0.950604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06399652     iterations=     9 aa    -0.417561        -1.04224         1.33429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14864033     iterations=     9 aa     -3.15758        0.372454        0.304905E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27689204     iterations=     7 aa     0.710102E-01    -2.37851       -0.796918    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67937375     iterations=     7 aa      1.37062         1.63459         1.01865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68203807     iterations=    18 aa    -0.947733        0.589195       -0.592098    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14837326     iterations=    12 aa     -1.59706       -0.297543        0.604550    
guidesymopt> BEST orientation guidesym value     -22.99498018     for aa     -2.364215284       -0.5065324484E-02   -0.8525411690     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9630206     RMS=    0.4666569893E-02
guidesymcheck> mean and sd:         0.2016194480        0.4802157679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.9794280833        2.9794280833       -3.8137050568
guidesymcheck> mean and sd:         0.2228144838        0.5616559795 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        2.3194359916        3.6772033495       -3.1308969754
      22        3.3702128678        3.4170694506       -3.6825999035
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69356 E=     -121.0116433072 steps=   74 RMS= 0.56679E-02                               t=     4165.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69357 E=     -121.8197848394 steps=   54 RMS= 0.45317E-02                               t=     4165.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69358 E=    -121.641756852948     steps=   83 RMS= 0.59230E-02 Markov E=    -121.963020607122     t=     4165.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69359 E=    -121.777748418460     steps=   54 RMS= 0.69170E-02 Markov E=    -121.963020607122     t=     4165.2
guidesymopt> initial guidesym value for identity orientation=    -19.90504441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14050079    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93905321     iterations=    18 aa    -0.359909E-01   -0.176355E-01    0.129087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20207677     iterations=    14 aa     -1.49802         1.98786        0.269885E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.87538581     iterations=    11 aa      1.04816       -0.110216E-01    -1.51075    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14050079     iterations=    13 aa      1.69006         2.12826        -1.48380    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11116437     iterations=     9 aa     -1.01166       -0.174679         1.65933    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.87538581     iterations=    21 aa      2.17677        -1.83635         1.44600    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14050079     iterations=    14 aa     -1.42941         1.59875       -0.143774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11116437     iterations=    19 aa    -0.453815        -2.44063        -1.02839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10662218     iterations=    10 aa     -1.06570        -1.96503        -1.36356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13030125     iterations=    13 aa     0.945315        -1.00604         2.52989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20207677     iterations=    17 aa     -1.98668        -2.44858         1.02694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60940532     iterations=    11 aa     -1.33972         1.15588        -1.52935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93905321     iterations=    11 aa      3.10311        0.786609E-01   -0.222334E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17906727     iterations=    11 aa      1.56673       -0.658446         1.88029    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.87538581     iterations=    11 aa     -2.28276       -0.315486       -0.732303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20207677     iterations=    17 aa    -0.549132       -0.674819        -2.47476    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.87538581     iterations=    15 aa     -2.11670       -0.762284       -0.514688    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.87538581     iterations=    10 aa     0.267808        0.938384        0.886990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11116437     iterations=    14 aa    -0.521457        0.744909       -0.433133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14050079     iterations=    14 aa     -1.97974        0.869477        0.354313    
guidesymopt> BEST orientation guidesym value     -22.87538581     for aa     0.2678077138        0.9383837255        0.8869901735     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7777484     RMS=    0.6917006838E-02
guidesymcheck> mean and sd:         0.1594461119        0.3329769790 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       5        1.2942299725        1.2942299725       -3.8093811870
      29        1.3184768443        1.3184768443       -3.4007031818
      22        1.5057376378        1.5057376378       -3.6434413700
guidesymcheck> suggest replacing atom       22 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69360 E=     -120.7945232056 steps=   77 RMS= 0.74469E-02                               t=     4165.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69361 E=     -121.8386711234 steps=   88 RMS= 0.45041E-02                               t=     4165.3
guidesymcheck> mean and sd:         0.1555593456        0.3315476676 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      50        1.1521970531        1.1734661873       -3.8908589160
      51        1.1684408361        2.1546619640       -3.8386112604
      39        1.7004786689        1.7263500297       -3.7736656164
guidesymcheck> suggest replacing atom       39 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69362 E=     -121.8382863387 steps=   86 RMS= 0.62204E-02                               t=     4165.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69363 E=     -120.6876271590 steps=   65 RMS= 0.76242E-02                               t=     4165.4
guidesymcheck> new minimum improves the energy from     -121.7777484     to     -121.8386711    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69364 E=    -120.328791645388     steps=   91 RMS= 0.60181E-02 Markov E=    -121.838671123414     t=     4165.4
guidesymopt> initial guidesym value for identity orientation=    -19.78940161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06846942    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60558365     iterations=     7 aa      1.62807        -2.40414       -0.854178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59660829     iterations=    11 aa     0.813101E-02     1.17018       -0.169724E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.77301830     iterations=    11 aa     0.336416E-01     1.02536         1.36138    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11803491     iterations=     7 aa      1.35819         1.66417        0.145697E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54819316     iterations=    17 aa     -1.97951         1.30766         1.54530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19973089     iterations=    15 aa     -2.44758        0.783859        0.553715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86661216     iterations=    13 aa    -0.951184         2.54728         1.02815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52129153     iterations=    11 aa      1.91980         1.56314       -0.471259    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.77301830     iterations=    15 aa     -1.51550        -1.59645        0.151739E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74035108     iterations=    10 aa      2.31889        -2.61068        0.179562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11803491     iterations=     9 aa     0.571668        -1.10197         2.11335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86661216     iterations=    11 aa     0.369282         2.47274        0.674509    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08380193     iterations=     8 aa     0.283620         1.15661        -1.54960    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.52778973     iterations=    10 aa     0.797873         1.59340         1.20961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86661216     iterations=     9 aa      1.69646         1.67662        0.953767E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74035108     iterations=    19 aa     0.997859E-01   -0.394279        -1.49599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11803491     iterations=    11 aa      2.34217       -0.938939E-01    -1.00629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08380193     iterations=    10 aa    -0.278044         1.04461       -0.659425    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.77301830     iterations=    10 aa     0.348930        -2.37103        0.968343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74035108     iterations=    26 aa     -2.81834       -0.295551        0.328694    
guidesymopt> BEST orientation guidesym value     -22.77301830     for aa     0.3489303870        -2.371026736        0.9683430735     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8386711     RMS=    0.6018115528E-02
guidesymcheck> mean and sd:         0.1575556522        0.3101288905 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.1583267395        1.1583267395       -3.8386112604
      50        1.2176151769        1.2176151769       -3.8908589160
      39        1.4434710217        1.4434710217       -3.7736656164
guidesymcheck> suggest replacing atom       39 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69365 E=     -121.3312646938 steps=   73 RMS= 0.64539E-02                               t=     4165.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69366 E=     -120.3421857907 steps=   55 RMS= 0.78036E-02                               t=     4165.5
guidesymcheck> mean and sd:         0.1635158587        0.3265818658 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       5        1.2165007550        1.2197154617       -3.8018713096
      22        1.2271350298        1.2389782269       -3.8307274857
      29        1.4754815525        2.4707661025       -2.9205664983
guidesymcheck> suggest replacing atom       29 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69367 E=     -121.2477336567 steps=  124 RMS= 0.70589E-02                               t=     4165.6
guidesymcheck> suggest replacing atom        5 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69368 E=     -120.9089684573 steps=  103 RMS= 0.79258E-02                               t=     4165.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69369 E=    -120.097388687647     steps=   82 RMS= 0.78042E-02 Markov E=    -121.838671123414     t=     4165.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69370 E=    -121.813990140092     steps=   52 RMS= 0.49184E-02 Markov E=    -121.838671123414     t=     4165.7
guidesymopt> initial guidesym value for identity orientation=    -19.98074432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17486741    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30210775     iterations=     5 aa     0.290625         2.21472        0.621567    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13416880     iterations=     9 aa      1.37755         1.34871        -1.13768    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.31156535     iterations=    13 aa     -1.21738        -1.83518        0.209150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30210775     iterations=    16 aa      1.93544         1.04523       -0.449257    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86586315     iterations=     9 aa      1.15462         2.53072       -0.319564    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.31156535     iterations=    14 aa     -1.90701        -1.11815       -0.300406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80958704     iterations=    11 aa     0.353658        0.290259         2.40516    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.31156535     iterations=     9 aa     0.477220        0.828880        0.461222    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15723510     iterations=    13 aa    -0.977696        0.471382         1.26008    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30210775     iterations=    27 aa     0.890197         1.98962        0.298599    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80958704     iterations=     8 aa    -0.113125       -0.457399        -2.52990    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.31156535     iterations=    14 aa      1.04688       -0.916213        -2.71083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80195095     iterations=    13 aa      1.33981         1.30738        -1.87016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30210775     iterations=    12 aa     0.717375         2.07105        0.397231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98285710     iterations=     9 aa     0.610930E-02   -0.119114E-01     1.56239    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.31156535     iterations=    21 aa     -1.43316        -1.66292        0.683366E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98285710     iterations=    15 aa    -0.666743E-02   -0.102338E-01   -0.540268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86586315     iterations=     9 aa     0.190390         2.73205       -0.127805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25933041     iterations=    13 aa     -1.49446        0.524296       -0.216042    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.31156535     iterations=    20 aa     -1.99889         1.95832        -1.43404    
guidesymopt> BEST orientation guidesym value     -23.31156535     for aa      1.046875302       -0.9162126582        -2.710834097     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.8139901     RMS=    0.4918398076E-02
guidesymcheck> mean and sd:         0.1468087684        0.3825371634 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.3380636389        1.3380636389       -3.7246363237
      29        1.3942715092        1.3942715092       -3.7156569273
      58        1.6986620046        1.6986620046       -2.8632059211
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69371 E=     -121.6282942254 steps=   70 RMS= 0.78076E-02                               t=     4165.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69372 E=     -121.8131875939 steps=   59 RMS= 0.66995E-02                               t=     4165.9
guidesymcheck> mean and sd:         0.1431561190        0.3684952874 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        1.3079179233        2.7021894325       -3.7092986378
      55        1.3349573724        1.3765710024       -2.4647343605
      39        1.4946246885        1.5047750224       -3.7943007923
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69373 E=     -121.2127013939 steps=   90 RMS= 0.68976E-02                               t=     4165.9
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69374 E=     -121.8139802008 steps=   34 RMS= 0.61136E-02                               t=     4165.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69375 E=    -121.813488550591     steps=   67 RMS= 0.66276E-02 Markov E=    -121.813990140092     t=     4166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69376 E=    -120.416464942324     steps=  115 RMS= 0.72715E-02 Markov E=    -121.813488550591     t=     4166.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69377 E=    -121.021915912408     steps=   60 RMS= 0.50887E-02 Markov E=    -121.813488550591     t=     4166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69378 E=    -121.107489919253     steps=   78 RMS= 0.77241E-02 Markov E=    -121.813488550591     t=     4166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69379 E=    -121.172271398839     steps=   74 RMS= 0.79004E-02 Markov E=    -121.813488550591     t=     4166.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69380 E=    -121.814491626092     steps=   64 RMS= 0.57044E-02 Markov E=    -121.813488550591     t=     4166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69381 E=    -121.704409563295     steps=   56 RMS= 0.50838E-02 Markov E=    -121.814491626092     t=     4166.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69382 E=    -121.703986783759     steps=   45 RMS= 0.55825E-02 Markov E=    -121.814491626092     t=     4166.2
guidesymopt> initial guidesym value for identity orientation=    -20.07516926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.52069517    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22498367     iterations=    28 aa    -0.375126       -0.929056        0.571248    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.52069517     iterations=    13 aa     -2.31667         1.00807        -1.21670    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.52069517     iterations=    14 aa     0.879839        0.415181       -0.636714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22498367     iterations=    11 aa     0.231290        -1.09922         1.63970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22679159     iterations=    14 aa    -0.320616        0.844957       -0.820499    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10228229     iterations=    12 aa     -1.45128       -0.807309        0.801674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10228229     iterations=     9 aa      1.22105         1.14115         1.19197    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.52069517     iterations=    16 aa     0.214362        0.981794         1.04742    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.52069517     iterations=    13 aa     0.784215        0.552528       -0.318345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71586872     iterations=     9 aa     -1.86056         2.14562       -0.445115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32973371     iterations=    10 aa     -1.73405         2.35553         1.60800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10810657     iterations=    10 aa     0.346759        -1.88156        -1.74832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33493639     iterations=     8 aa    -0.155415       -0.744961        -1.54419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33493639     iterations=    11 aa      1.14630         2.42105       -0.823519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10049769     iterations=    10 aa    -0.424954E-01   -0.114795E-01     2.81554    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.52069517     iterations=    17 aa     -2.22617       -0.430856       -0.657654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33131294     iterations=     7 aa    -0.535604        -2.04062        -1.09079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80752577     iterations=    10 aa      1.69380       -0.547240         1.24289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10810657     iterations=    17 aa    -0.482074        -2.15074         2.22526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21734730     iterations=    15 aa     -2.28249       -0.305904        0.944755    
guidesymopt> BEST orientation guidesym value     -24.52069517     for aa     0.8798387527        0.4151811169       -0.6367144539     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7039868     RMS=    0.5582545349E-02
guidesymcheck> mean and sd:         0.0000698379        0.0000883145 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.0000698379        0.0000883145 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69383 E=    -120.603391357515     steps=  110 RMS= 0.32836E-02 Markov E=    -121.703986783759     t=     4166.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69384 E=    -121.624627114529     steps=  144 RMS= 0.57697E-02 Markov E=    -121.703986783759     t=     4166.4
guidesymopt> initial guidesym value for identity orientation=    -20.10031389    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.66375430    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.66375430     iterations=    16 aa     -1.30140        -1.75380        0.167398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37600114     iterations=    23 aa     -1.03150       -0.675245E-01   -0.686005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29510457     iterations=     8 aa     -1.76761         1.31170        0.369169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12146370     iterations=     9 aa     -1.98510        0.506002         1.92040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19975130     iterations=     8 aa    -0.366239        -2.41538       -0.873812    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.66375430     iterations=    10 aa    -0.483246         1.11329         2.16192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38177083     iterations=     9 aa     -1.62708         1.33414        0.942812E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38177083     iterations=     8 aa     -1.92562        0.903730        0.390035    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38177083     iterations=    22 aa      1.06818       -0.221526         1.01460    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.66375430     iterations=    15 aa      1.04537       -0.963160        -2.71947    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96415112     iterations=     7 aa      1.45368        -1.65288        -1.11336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37600114     iterations=    16 aa     0.667926        -1.37676         2.76397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41196811     iterations=    14 aa      2.36136       -0.861422E-02   -0.955469    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.66375430     iterations=    12 aa     0.617215        0.740249        0.167133    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.66375430     iterations=    14 aa     -2.30000         1.05694        -1.23952    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.66375430     iterations=    18 aa      1.03945       -0.986330        -2.74284    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.66375430     iterations=    13 aa     -2.33873        0.126840       -0.910250    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.66375430     iterations=     8 aa     0.579330        0.772521        0.262121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72598859     iterations=     9 aa     0.686564        -2.00742         2.13263    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24977845     iterations=     9 aa     -1.11453        -1.43001         1.66900    
guidesymopt> BEST orientation guidesym value     -23.66375430     for aa      1.039453118       -0.9863302350        -2.742837610     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.6246271     RMS=    0.5769740611E-02
guidesymcheck> mean and sd:         0.1164267311        0.3150261530 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      53        1.0947269383        1.0947269383       -2.8378376758
      58        1.1875147910        1.1875147910       -2.6567882311
      39        1.3820647761        1.3820647761       -3.7238166693
      29        1.5030566784        1.5030566784       -3.8181228358
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69385 E=     -121.0960701165 steps=   80 RMS= 0.74480E-02                               t=     4166.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69386 E=     -122.0029899096 steps=   52 RMS= 0.64438E-02                               t=     4166.5
guidesymcheck> mean and sd:         0.1171218171        0.3193219681 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.2514439595        2.3461708978       -3.6839813349
      39        1.3198885307        2.7019533068       -3.3527168004
      22        1.6103550619        1.6124406774       -3.1713373786
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69387 E=     -122.0086868761 steps=  137 RMS= 0.53480E-02                               t=     4166.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69388 E=     -121.1673820981 steps=   72 RMS= 0.52044E-02                               t=     4166.7
guidesymcheck> new minimum improves the energy from     -121.6246271     to     -122.0086869    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69389 E=    -122.056656995404     steps=   59 RMS= 0.54464E-02 Markov E=    -122.008686876076     t=     4166.7
guidesymopt> initial guidesym value for identity orientation=    -20.23172206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58354081    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27018306     iterations=    18 aa     -1.25823        0.955334       -0.746557    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61228278     iterations=    15 aa     0.419625         2.25334        0.617402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39570465     iterations=    11 aa    -0.733819        0.762026       -0.314126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90059157     iterations=     8 aa     -1.21488         2.45251        0.160774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58354081     iterations=    11 aa    -0.140438       -0.969134E-01    0.900101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93738516     iterations=     9 aa     -2.48271        0.670392E-01     1.39599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39570465     iterations=    10 aa      1.89862         1.70083         1.44921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18131977     iterations=    10 aa      2.67345       -0.382819       -0.473784    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61228278     iterations=    10 aa      1.90361         1.16877       -0.290023    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.02689426     iterations=    16 aa    -0.512953         3.36072        -1.43964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27018306     iterations=    13 aa      1.52878       -0.519691       -0.232171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61228278     iterations=    12 aa     0.570192        -1.05007         2.28168    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61228278     iterations=    12 aa      2.32369        0.228637       -0.763041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61228278     iterations=    18 aa    -0.451728       -0.815839        0.464581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27018306     iterations=     7 aa      1.57016        0.573824        0.809995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39570465     iterations=    20 aa     0.476028        -2.15920       -0.850308    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.02689426     iterations=    14 aa     0.270692        -2.35417        0.975940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58354081     iterations=    17 aa    -0.164745       -0.110652E-01   -0.171349    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98673037     iterations=    10 aa     0.243971        -1.98920         2.15994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18131977     iterations=     8 aa     0.912775E-01   -0.654184         2.22595    
guidesymopt> BEST orientation guidesym value     -23.02689426     for aa    -0.5129527202         3.360715941        -1.439641766     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0566570     RMS=    0.5446412123E-02
guidesymcheck> mean and sd:         0.2138910303        0.4337193639 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.5433876535        1.5433876535       -2.7272223162
      45        1.6215871064        1.6215871064       -3.2811432399
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69390 E=     -121.4130819690 steps=   49 RMS= 0.71902E-02                               t=     4166.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69391 E=     -122.0009363108 steps=   75 RMS= 0.69230E-02                               t=     4166.8
guidesymcheck> mean and sd:         0.2343205731        0.5213193151 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        3.0693520891        4.1793171689       -3.6994375023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69392 E=    -122.109939328924     steps=   58 RMS= 0.67553E-02 Markov E=    -122.056656995404     t=     4166.8
guidesymopt> initial guidesym value for identity orientation=    -19.92246196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26593507    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.98791225     iterations=    22 aa    -0.333998         1.09653         1.98087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21657431     iterations=    15 aa     0.312581       -0.772859        -1.08570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15754552     iterations=     9 aa     0.756575         1.91711         1.96891    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92853415     iterations=    13 aa     -1.58773        -2.80320         1.02587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16694376     iterations=    11 aa     0.582702        -2.09599       -0.796407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15754552     iterations=    26 aa      1.47096        0.858189         1.06481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99684483     iterations=     5 aa      1.34613         1.78579        0.557385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21657431     iterations=     9 aa     -2.40970        0.159199        0.523267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28587436     iterations=    10 aa     0.431838        0.994259        -2.20071    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.98791225     iterations=    16 aa     -2.06178       -0.846646       -0.433578    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19785740     iterations=     9 aa    -0.462178       -0.672941        0.231957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76691260     iterations=    13 aa    -0.816872         1.01009        0.786996    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88570988     iterations=     9 aa      2.62736         1.40980       -0.601375    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19785740     iterations=     9 aa      2.02100         1.19555       -0.310820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19785740     iterations=    13 aa     -1.49632         2.26027         1.12945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06473102     iterations=    24 aa      1.91267         1.28612         1.17604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23410424     iterations=    10 aa      1.59886         2.02665        -1.35950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79608925     iterations=     8 aa     0.630713         1.01203       -0.952601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99824440     iterations=    14 aa     0.588588       -0.691171        -1.96061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17261178     iterations=    14 aa     -2.78213         1.72205        0.167837    
guidesymopt> BEST orientation guidesym value     -22.98791225     for aa     -2.061781965       -0.8466455978       -0.4335781568     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1099393     RMS=    0.6755275224E-02
guidesymcheck> mean and sd:         0.2011210631        0.4184401348 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.4590521932        1.4590521932       -3.1544650618
      29        1.7117081479        1.7117081479       -3.5840573763
guidesymcheck> suggest replacing atom       29 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69393 E=     -121.3341965525 steps=   57 RMS= 0.59609E-02                               t=     4166.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69394 E=     -121.7356614371 steps=   73 RMS= 0.55536E-02                               t=     4166.9
guidesymcheck> mean and sd:         0.2227423640        0.5403235911 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        2.1623400547        2.9878705412       -2.2843291491
      53        3.1124784478        4.3247322937       -2.9488293429
guidesymcheck> suggest replacing atom       53 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69395 E=     -121.7478924045 steps=   49 RMS= 0.73175E-02                               t=     4167.0
guidesymcheck> suggest replacing atom       56 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69396 E=     -121.8978604069 steps=   65 RMS= 0.59095E-02                               t=     4167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69397 E=    -121.451758230211     steps=   82 RMS= 0.60918E-02 Markov E=    -122.109939328924     t=     4167.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69398 E=    -121.827645623230     steps=  161 RMS= 0.64532E-02 Markov E=    -122.109939328924     t=     4167.1
guidesymopt> initial guidesym value for identity orientation=    -19.84948390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42954788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23007531     iterations=    22 aa     -2.47268       -0.436368        0.659443    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15016136     iterations=    10 aa      1.71067        -1.43600        0.101428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33813939     iterations=     9 aa      2.34794        0.319723       -0.701174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06527070     iterations=     8 aa     0.429002        -1.93888        -1.81351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84060688     iterations=     9 aa     0.561325       -0.724523        -2.06209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13218699     iterations=    10 aa     -1.45192         1.18962         1.22843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78635330     iterations=    12 aa     -1.22878         1.01586        -1.60669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78635330     iterations=     9 aa      1.78477       -0.118779       -0.524154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33813939     iterations=     9 aa      2.45126       -0.421182       -0.973653    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.42954788     iterations=     8 aa     -3.10269        -1.17581       -0.980161E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79414626     iterations=    15 aa     -1.19567        0.959101        0.822526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75848640     iterations=    11 aa    -0.741496       -0.884895         2.22580    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.67177953     iterations=    18 aa     0.570676        0.770646        0.273684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33813939     iterations=    13 aa      2.38910        -1.07802        -1.16259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94176166     iterations=    12 aa      2.37317        0.906287        -1.56621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33813939     iterations=     8 aa     0.206446       -0.995191         1.77260    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.67177953     iterations=     9 aa    -0.133576         1.08210         1.66042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06527070     iterations=    11 aa     0.572623         2.25828        -2.39167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94176166     iterations=    10 aa     -1.36403       -0.618325        -2.34951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33813939     iterations=    18 aa      2.34481        0.331155       -0.696443    
guidesymopt> BEST orientation guidesym value     -22.67177953     for aa     0.5706757411        0.7706459045        0.2736843984     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8276456     RMS=    0.6453186202E-02
guidesymcheck> mean and sd:         0.2656647235        0.5846378370 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        2.4758690652        2.4758690652       -3.3883225709
      15        3.1492938757        3.1492938757       -2.7043253084
guidesymcheck> suggest replacing atom       15 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69399 E=     -121.8284618433 steps=   30 RMS= 0.70809E-02                               t=     4167.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69400 E=     -121.0353861557 steps=   54 RMS= 0.79053E-02                               t=     4167.2
guidesymcheck> mean and sd:         0.2006814687        0.3624114817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3730256821        2.4317114904       -3.8602299552
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69401 E=    -120.752351428323     steps=   69 RMS= 0.50338E-02 Markov E=    -121.827645623230     t=     4167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69402 E=    -121.828593801815     steps=   52 RMS= 0.69270E-02 Markov E=    -121.827645623230     t=     4167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69403 E=    -121.828821572562     steps=   53 RMS= 0.55751E-02 Markov E=    -121.828593801815     t=     4167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69404 E=    -121.828512193964     steps=   58 RMS= 0.72500E-02 Markov E=    -121.828821572562     t=     4167.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69405 E=    -120.473516464471     steps=   92 RMS= 0.60014E-02 Markov E=    -121.828512193964     t=     4167.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69406 E=    -121.989790910885     steps=   87 RMS= 0.79758E-02 Markov E=    -121.828512193964     t=     4167.4
guidesymopt> initial guidesym value for identity orientation=    -19.99289754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40284700    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02050411     iterations=    10 aa     -1.35100         1.63261        0.101732    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.77763445     iterations=     7 aa      1.08668       -0.639592        -2.36229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87417888     iterations=    14 aa     0.560743        0.956881E-02     2.53643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03287711     iterations=     6 aa      1.89887       -0.109968        0.577932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08230970     iterations=     7 aa    -0.648712        -1.87790         2.04941    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15241313     iterations=    10 aa    -0.896547        0.763021        0.498175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30294143     iterations=     8 aa      2.43182       -0.385695       -0.909030    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30294143     iterations=    11 aa     0.188816E-01   -0.971207         1.54152    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.77763445     iterations=     8 aa      1.07505       -0.130065        -1.64204    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21822634     iterations=     7 aa    -0.246670        0.911968       -0.990519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73518825     iterations=    12 aa    -0.240267         1.49754       -0.389012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40284700     iterations=     9 aa    -0.732199         3.08794        0.270698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40284700     iterations=     9 aa      2.92714        0.494225        0.480775E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92364676     iterations=    10 aa    -0.625841        -1.23217         1.78888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08888199     iterations=    13 aa     0.138598         1.38600        -2.17973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84749758     iterations=    14 aa     0.332074         2.02495         1.51471    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.77763445     iterations=     6 aa      1.04372       -0.893935        -2.65549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81582728     iterations=     6 aa     -1.26956         1.68448        0.519324    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30294143     iterations=    14 aa    -0.118521         2.43443        0.856376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10755999     iterations=    23 aa     -2.39359       -0.775926         1.02778    
guidesymopt> BEST orientation guidesym value     -22.77763445     for aa      1.075049314       -0.1300651843        -1.642041606     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9897909     RMS=    0.7975846810E-02
guidesymcheck> mean and sd:         0.2164418782        0.5183300453 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.8306173704        1.8306173704       -2.6426012562
      15        3.2518081700        3.2518081700       -2.7011438099
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69407 E=     -121.4265832956 steps=   38 RMS= 0.62744E-02                               t=     4167.5
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69408 E=     -121.4091948104 steps=   54 RMS= 0.61598E-02                               t=     4167.5
guidesymcheck> mean and sd:         0.2339689308        0.5179630046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.9877223242        3.1848212555       -3.4923904281
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69409 E=    -119.093871060223     steps=   91 RMS= 0.72202E-02 Markov E=    -121.989790910885     t=     4167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69410 E=    -121.951105557819     steps=  100 RMS= 0.44418E-02 Markov E=    -121.989790910885     t=     4167.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69411 E=    -121.973000395787     steps=   79 RMS= 0.66986E-02 Markov E=    -121.989790910885     t=     4167.7
guidesymopt> initial guidesym value for identity orientation=    -20.08278107    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21613180    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15422986     iterations=     7 aa     -2.09402        0.307758         1.94400    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09874877     iterations=    20 aa     -1.69223        -1.74002        -1.54695    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28494029     iterations=     9 aa    -0.264188         2.43887        0.910616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21613180     iterations=    11 aa     0.885609         1.15565         2.90303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22252012     iterations=     8 aa     0.771953         1.26835        -2.56973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25495087     iterations=    10 aa      1.40245         2.01269        -1.31533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85218156     iterations=     7 aa      1.18533       -0.341325         1.99856    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.39041446     iterations=     7 aa      1.79394        -2.45421       -0.195589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91849936     iterations=    11 aa      2.08765         1.54414        0.123812    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76179730     iterations=    12 aa     -2.36401         1.51363        0.536316E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25495087     iterations=    17 aa     0.949352       -0.514731        0.864371    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21613180     iterations=    14 aa     -2.10330        0.776996        0.394750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21613180     iterations=    26 aa     0.734192       -0.568821        0.100199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21613180     iterations=    12 aa     -2.30957        0.119185        0.711381    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.22242339     iterations=    16 aa     0.216093        0.974475         1.06168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21819074     iterations=     8 aa      1.54804       -0.328701       -0.238364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15422986     iterations=    12 aa      1.56421         1.05642        -1.51311    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.22242339     iterations=     9 aa     -1.33149        -1.75021        0.162140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21819074     iterations=    11 aa    -0.453330        -2.01339         2.04976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02855000     iterations=     7 aa     -1.37661        0.534807        -1.11709    
guidesymopt> BEST orientation guidesym value     -23.22242339     for aa     0.2160930486        0.9744752126         1.061679452     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9730004     RMS=    0.6698581551E-02
guidesymcheck> mean and sd:         0.1737103525        0.4192655846 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.8817506515        1.8817506515       -2.5565585221
      15        1.8843880469        1.8843880469       -3.0638832906
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69412 E=     -121.8246441685 steps=   64 RMS= 0.76179E-02                               t=     4167.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69413 E=     -121.6155802654 steps=   47 RMS= 0.64721E-02                               t=     4167.8
guidesymcheck> mean and sd:         0.1872342289        0.4842337100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.9098834526        3.6536541398       -3.5998062714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69414 E=    -120.715411706656     steps=   92 RMS= 0.60679E-02 Markov E=    -121.973000395787     t=     4167.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69415 E=    -121.973148515932     steps=   59 RMS= 0.68669E-02 Markov E=    -121.973000395787     t=     4167.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69416 E=    -122.110012427056     steps=   51 RMS= 0.60454E-02 Markov E=    -121.973148515932     t=     4167.9
guidesymopt> initial guidesym value for identity orientation=    -19.99421909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24221268    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.32350230     iterations=    16 aa      1.04437       -0.912000E-02    -1.44330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18691310     iterations=    11 aa      1.28116        0.614651         2.50321    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24239576     iterations=    11 aa      1.02678         1.14219        -2.21185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12431972     iterations=    10 aa      1.58170        0.209543E-01    0.137973    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.32350230     iterations=    15 aa     -1.24487        -1.81795        0.216230    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24221268     iterations=    12 aa      1.12593         1.93553        0.244000    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11026988     iterations=    16 aa     -1.29911       -0.136328E-01     2.04387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10305976     iterations=    10 aa     -2.01408         1.18131        0.134901    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.32350230     iterations=    12 aa     0.228905        0.968106         1.03355    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.32350230     iterations=    19 aa     -2.33856        0.886554        -1.16377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15551676     iterations=    10 aa    -0.757534        0.465337        0.368674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17154080     iterations=    11 aa      1.28676        -2.37814        -1.46208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12284532     iterations=    13 aa    -0.295180        -1.06757        -1.97281    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24221268     iterations=    17 aa    -0.887011       -0.327475       -0.865645    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.32350230     iterations=    18 aa     -2.05580       -0.858585       -0.425259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12284532     iterations=     8 aa      1.05036        0.269454         1.86457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57163492     iterations=     8 aa     0.841014       -0.958656        -1.51404    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09500009     iterations=     8 aa    -0.580380        0.131861        -1.48141    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.32350230     iterations=    17 aa      1.07765       -0.663803        -2.39986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65635557     iterations=    12 aa      1.41226         2.68273       -0.499761    
guidesymopt> BEST orientation guidesym value     -23.32350230     for aa     0.2289047047        0.9681062435         1.033549654     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.1100124     RMS=    0.6045364974E-02
guidesymcheck> mean and sd:         0.1653122690        0.4896170840 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        2.1503022987        2.1503022987       -2.6897296647
      29        3.1085230347        3.1085230347       -3.5869281408
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69417 E=     -121.8537718378 steps=   92 RMS= 0.67718E-02                               t=     4168.0
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69418 E=     -121.4197168660 steps=   43 RMS= 0.79160E-02                               t=     4168.0
guidesymcheck> mean and sd:         0.1641884356        0.4550449551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.9114307293        2.9609879836       -3.4863098140
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69419 E=    -121.417947794918     steps=   75 RMS= 0.78832E-02 Markov E=    -122.110012427056     t=     4168.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69420 E=    -121.055299617841     steps=   72 RMS= 0.77909E-02 Markov E=    -122.110012427056     t=     4168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69421 E=    -120.478995058732     steps=   86 RMS= 0.72258E-02 Markov E=    -122.110012427056     t=     4168.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69422 E=    -122.109388921871     steps=   59 RMS= 0.78173E-02 Markov E=    -122.110012427056     t=     4168.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69423 E=    -122.189507560420     steps=   52 RMS= 0.59916E-02 Markov E=    -122.109388921871     t=     4168.2
guidesymopt> initial guidesym value for identity orientation=    -20.07076642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.51989386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.51989386     iterations=    17 aa     0.849678        0.444732       -0.562483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92677280     iterations=     8 aa    -0.406672E-01   -0.422960       -0.470342    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20867627     iterations=     8 aa     -2.10134        -1.75710         1.14199    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23255834     iterations=    10 aa    -0.307197E-01     2.01746        -2.07087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92677280     iterations=     7 aa    -0.627069       -0.119556        -2.98507    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.51989386     iterations=    10 aa     -2.24732       -0.395299       -0.670769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04778022     iterations=     7 aa     -2.39179        0.114009E-01   -0.207371    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36066145     iterations=    12 aa    -0.110085       -0.110565         1.17472    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20867627     iterations=     8 aa     -1.58149         1.72522       -0.176392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23255834     iterations=    10 aa     -1.31258        -1.06025         1.30706    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.51989386     iterations=    20 aa      2.89303        -1.23427         1.49280    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.51989386     iterations=    12 aa      1.05542       -0.525934E-01    -1.53438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04778063     iterations=    14 aa    -0.901025        0.941786        -2.21890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.58326192     iterations=    11 aa    -0.277023E-01    0.474770        0.372268E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00131539     iterations=    11 aa      3.33572        0.294846        -1.00992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89128995     iterations=     9 aa    -0.831439         1.25662        0.278285    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.51989386     iterations=    14 aa     -2.36220        0.737434        -1.12129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16436481     iterations=    23 aa     -1.71273         1.25954        0.286702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96790483     iterations=     6 aa    -0.558115         1.35736        -2.14247    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15526055     iterations=    10 aa      1.93934        -1.13649        0.299305    
guidesymopt> BEST orientation guidesym value     -23.51989386     for aa     -2.362203226        0.7374336095        -1.121287599     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1895076     RMS=    0.5991579756E-02
guidesymcheck> mean and sd:         0.1540743276        0.4656238447 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.6182920292        1.6182920292       -3.3841333552
      53        2.9364710888        2.9364710888       -3.2657013514
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69424 E=     -122.4303953941 steps=   60 RMS= 0.57144E-02                               t=     4168.2
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69425 E=     -121.1505702010 steps=   46 RMS= 0.56378E-02                               t=     4168.3
guidesymcheck> mean and sd:         0.1546709499        0.4658833768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        3.0530734028        5.9895444916       -3.2722145622
guidesymcheck> new minimum improves the energy from     -122.1895076     to     -122.4303954    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69426 E=    -122.012361017295     steps=  109 RMS= 0.60296E-02 Markov E=    -122.430395394135     t=     4168.3
guidesymopt> initial guidesym value for identity orientation=    -19.88797513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.40458477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05284562     iterations=    13 aa    -0.185625         1.50308        -1.73445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77327811     iterations=     8 aa     0.500200         2.67045       -0.158438    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.40458477     iterations=    10 aa    -0.968795        -1.99723        0.365007    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25137026     iterations=    15 aa    -0.151045        0.175284E-01   -0.759980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19738679     iterations=    12 aa    -0.858339        0.657985        -2.55770    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19738679     iterations=    15 aa    -0.254178E-02   -0.884074         1.60009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.40458477     iterations=    17 aa     -2.22162       -0.477097       -0.637632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19738679     iterations=    13 aa      2.00151         1.25220       -0.156111    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11808167     iterations=    19 aa      2.33015         1.94945        -1.31037    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.40458477     iterations=    13 aa     0.333730        -2.36789        0.972606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15989386     iterations=    12 aa     0.603378         1.66929       -0.567002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15989386     iterations=     9 aa      1.45482         1.27011        -1.27011    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.37836500     iterations=     6 aa     0.717944         1.72694        0.805912E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11381619     iterations=    18 aa      1.10668        -1.36412        -1.05385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25137026     iterations=     9 aa     -2.65259        -1.92787       -0.866350E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.40458477     iterations=    12 aa     0.921891        0.323791       -0.837879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99018568     iterations=    10 aa      1.59476         2.09256         1.60707    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.40458477     iterations=    16 aa     0.109223         1.00991         1.23443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11808167     iterations=    16 aa     0.107769         2.50810       -0.898873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11808167     iterations=     7 aa     0.922153        0.380538         1.97093    
guidesymopt> BEST orientation guidesym value     -23.40458477     for aa     0.3358708296        -2.367976573        0.9734169396     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4303954     RMS=    0.6029607231E-02
guidesymcheck> mean and sd:         0.1036419663        0.2404754201 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        0.8749965967        0.8749965967       -3.4075044278
       9        1.2139778475        1.2139778475       -3.5118309354
      56        1.2161768596        1.2161768596       -2.2095609987
guidesymcheck> suggest replacing atom       56 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69427 E=     -121.6647909813 steps=   80 RMS= 0.66491E-02                               t=     4168.4
guidesymcheck> suggest replacing atom       12 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69428 E=     -121.9588652159 steps=   55 RMS= 0.47670E-02                               t=     4168.5
guidesymcheck> mean and sd:         0.1156122342        0.2740431235 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      15        1.0173354610        1.0619892306       -3.4376050080
      13        1.0362637300        1.5113371599       -3.3608140072
       9        1.2161768596        2.4301547071       -3.1989136780
      56        1.2765458310        2.4927226906       -2.5844966369
guidesymcheck> suggest replacing atom       56 with missing image for atom       15
guidesymcheck> suggest replacing atom        9 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69429 E=     -122.3902391159 steps=   84 RMS= 0.79091E-02                               t=     4168.5
guidesymcheck> suggest replacing atom       15 with missing image for atom       56
guidesymcheck> suggest replacing atom       13 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69430 E=     -121.4183923483 steps=   76 RMS= 0.70755E-02                               t=     4168.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69431 E=    -120.390432766626     steps=   84 RMS= 0.63445E-02 Markov E=    -122.430395394135     t=     4168.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69432 E=    -122.430161554613     steps=   74 RMS= 0.75981E-02 Markov E=    -122.430395394135     t=     4168.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69433 E=    -121.223762473069     steps=  160 RMS= 0.54857E-02 Markov E=    -122.430161554613     t=     4168.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69434 E=    -122.391402170852     steps=  130 RMS= 0.65926E-02 Markov E=    -122.430161554613     t=     4168.8
guidesymopt> initial guidesym value for identity orientation=    -20.07555290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.32146560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73162201     iterations=     9 aa      1.43847        -1.30697        0.955410    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24987398     iterations=    12 aa    -0.157563         1.24278        -1.44664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80843139     iterations=    11 aa     -2.59520         1.19451        0.511603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.51046787     iterations=    14 aa    -0.328341E-01     2.34480        -1.48097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30302144     iterations=    22 aa     0.425980         2.19669       -0.823919    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17638415     iterations=     7 aa     -1.32246       -0.384169         1.24561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91131609     iterations=    15 aa     -1.55213        -1.80486        -1.56906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87551010     iterations=    10 aa    -0.437211        -1.35064         2.04615    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63324292     iterations=     9 aa      1.42728        -1.26157        -1.80019    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.32146560     iterations=    13 aa      1.10048       -0.525831        -2.22855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10974553     iterations=    11 aa     -2.26555        0.521391        0.537034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68179447     iterations=    12 aa     -1.88255         2.13891       -0.159255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24102306     iterations=    17 aa    -0.291096       -0.924361        0.913549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80843139     iterations=     8 aa     -1.48389         2.30314        0.234126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20458170     iterations=     7 aa    -0.902199         1.53854        -1.52988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73162201     iterations=     9 aa    -0.757757         1.11935        0.772889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70223809     iterations=     8 aa      1.70179        -1.45462         1.07294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30302144     iterations=    12 aa    -0.521942E-01     2.17528       -0.585422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91131609     iterations=     8 aa      1.62315        -1.12539        0.479373    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30302144     iterations=    18 aa    -0.336979        -1.08757        -1.48850    
guidesymopt> BEST orientation guidesym value     -24.32146560     for aa      1.100476377       -0.5258308045        -2.228553271     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3914022     RMS=    0.6592619877E-02
guidesymcheck> mean and sd:         0.0594378908        0.2368866994 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.0630845173        1.0630845173       -3.4109945627
       6        1.1039068413        1.1039068413       -3.3342651975
      56        1.1917546423        1.1917546423       -2.4341993034
guidesymcheck> suggest replacing atom       56 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69435 E=     -122.2037236443 steps=   51 RMS= 0.74285E-02                               t=     4168.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69436 E=     -121.7545545784 steps=   51 RMS= 0.59088E-02                               t=     4168.9
guidesymcheck> mean and sd:         0.0575547826        0.2292569783 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.9425655934        0.9643349345       -3.4127766921
      13        1.1039068413        1.1105355608       -2.1888579882
       6        1.1917546423        2.2956614836       -3.2083487623
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69437 E=     -122.3910880511 steps=   24 RMS= 0.60585E-02                               t=     4168.9
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69438 E=     -121.7895020170 steps=   54 RMS= 0.61476E-02                               t=     4168.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69439 E=    -122.341843290769     steps=   97 RMS= 0.57727E-02 Markov E=    -122.391402170852     t=     4169.0
guidesymopt> initial guidesym value for identity orientation=    -20.03348976    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16635434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20742211     iterations=    13 aa     0.866902         1.77379         1.84681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13138144     iterations=    13 aa      1.37484       -0.848792         1.56914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90201464     iterations=    10 aa      1.44369       -0.916224        0.904543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59052446     iterations=     9 aa     -1.82334        0.711831       -0.718578E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28127663     iterations=    13 aa      1.79533        -1.05546        0.162854    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13138144     iterations=     8 aa     -1.55650       -0.740311        -1.87002    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.23556272     iterations=    20 aa     -2.35096        0.638287        -1.09204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25470185     iterations=    21 aa     -1.09797        0.296334        -2.04597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77220906     iterations=     8 aa      1.37353         1.66913         1.00858    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.23556272     iterations=    12 aa     0.955606        0.279985       -0.899976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16635434     iterations=     8 aa    -0.364305E-01   -0.141268         2.08882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28127663     iterations=    10 aa      2.15976        0.953814         1.22483    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28127663     iterations=    13 aa    -0.957814        0.476599        0.367074    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.23556272     iterations=    11 aa    -0.725766         1.09461         2.48084    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.23556272     iterations=    14 aa    -0.241428E-02    -2.32858        0.864797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28127663     iterations=     7 aa     -1.04752        -1.08551         2.55205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90201464     iterations=     8 aa      2.06105        0.438112         1.94626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89965896     iterations=     5 aa    -0.442619       -0.303555        0.186222E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60604113     iterations=     7 aa     0.730203        -1.27321         1.67089    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.23556272     iterations=    13 aa      1.10444       -0.371551        -1.99589    
guidesymopt> BEST orientation guidesym value     -23.23556272     for aa     -2.350961614        0.6382870374        -1.092042430     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.3418433     RMS=    0.5772725555E-02
guidesymcheck> mean and sd:         0.1722151444        0.4780719373 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        3.1164337431        3.1164337431       -3.5464474399
guidesymcheck> mean and sd:         0.1938017600        0.5033220939 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        3.0685707715        6.1850045146       -3.5464474399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69440 E=    -121.987854162749     steps=   62 RMS= 0.58491E-02 Markov E=    -122.341843290769     t=     4169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69441 E=    -121.039840882577     steps=   54 RMS= 0.71764E-02 Markov E=    -122.341843290769     t=     4169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69442 E=    -121.377817547831     steps=   74 RMS= 0.75354E-02 Markov E=    -122.341843290769     t=     4169.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69443 E=    -122.342438955108     steps=   77 RMS= 0.54989E-02 Markov E=    -122.341843290769     t=     4169.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69444 E=    -122.342049678241     steps=   73 RMS= 0.66891E-02 Markov E=    -122.342438955108     t=     4169.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69445 E=    -121.070482175541     steps=  124 RMS= 0.71391E-02 Markov E=    -122.342049678241     t=     4169.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69446 E=    -121.614129053094     steps=   86 RMS= 0.66747E-02 Markov E=    -122.342049678241     t=     4169.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69447 E=    -119.941238784863     steps=   61 RMS= 0.66664E-02 Markov E=    -122.342049678241     t=     4169.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69448 E=    -122.342033117968     steps=   66 RMS= 0.53933E-02 Markov E=    -122.342049678241     t=     4169.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69449 E=    -122.429867763591     steps=   68 RMS= 0.72458E-02 Markov E=    -122.342033117968     t=     4169.4
guidesymopt> initial guidesym value for identity orientation=    -19.97460000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10772696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85714152     iterations=     9 aa    -0.580896       -0.180953        -2.82744    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76787572     iterations=     7 aa    -0.261691         1.57003        -2.46981    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.23395155     iterations=    16 aa     -1.11760         1.01137         2.89264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12321167     iterations=    10 aa    -0.654739       -0.883075        0.402459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93710940     iterations=    17 aa     0.815952        -1.78022       -0.202764    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93710940     iterations=    12 aa    -0.787739        0.894811        0.243125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63146833     iterations=     9 aa     -1.58956        0.222501        -2.07870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.49586748     iterations=     7 aa     0.834763       -0.913572        -1.50659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98534039     iterations=     8 aa    -0.764588       -0.707004        0.565175    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12480612     iterations=    15 aa      1.18526       -0.972240         1.35574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23014059     iterations=    11 aa     0.884448        -1.56709        -1.38122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12480612     iterations=    14 aa     0.921161         1.58391       -0.840212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97803896     iterations=    13 aa      1.39183         2.24582        0.269793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00346870     iterations=    10 aa     -1.04545       -0.988069        -1.92771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00346870     iterations=    10 aa    -0.953334        -1.03226        -1.81714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17076740     iterations=    12 aa      2.15239       -0.424213E-01    0.759266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12321167     iterations=    16 aa     -1.16330       -0.651889E-01    -1.16614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12321167     iterations=    29 aa     -1.15409        0.942033        -2.41626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12321167     iterations=     9 aa     -1.11962       -0.206276       -0.942799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86918118     iterations=    14 aa     -1.85514       -0.678608E-01     1.84528    
guidesymopt> BEST orientation guidesym value     -23.23395155     for aa     -1.117603840         1.011365106         2.892640363     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.4298678     RMS=    0.7245827900E-02
guidesymcheck> mean and sd:         0.1528328967        0.3449943039 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        1.2337769401        1.2337769401       -3.5116832710
      22        1.3350636509        1.3350636509       -2.2104167324
      29        1.3597453022        1.3597453022       -3.3869081127
guidesymcheck> suggest replacing atom       29 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69450 E=     -121.7276814317 steps=   75 RMS= 0.52747E-02                               t=     4169.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69451 E=     -121.1308421945 steps=   67 RMS= 0.77559E-02                               t=     4169.6
guidesymcheck> mean and sd:         0.1266782987        0.2798043268 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      12        1.1877331369        2.4215100770       -2.6757495506
      53        1.1963486705        1.4159429382       -3.7302714201
      22        1.2337769401        2.5688405910       -2.0693554317
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69452 E=     -122.2103703612 steps=   63 RMS= 0.59964E-02                               t=     4169.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69453 E=     -121.8034553756 steps=   95 RMS= 0.57971E-02                               t=     4169.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69454 E=    -120.979118068191     steps=   91 RMS= 0.75922E-02 Markov E=    -122.429867763591     t=     4169.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69455 E=    -121.494144496847     steps=   65 RMS= 0.72407E-02 Markov E=    -122.429867763591     t=     4169.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69456 E=    -121.631019091952     steps=  113 RMS= 0.65189E-02 Markov E=    -122.429867763591     t=     4169.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69457 E=    -122.342070513723     steps=   72 RMS= 0.51622E-02 Markov E=    -122.429867763591     t=     4169.9
guidesymopt> initial guidesym value for identity orientation=    -19.93630641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30444167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10350746     iterations=     6 aa    -0.877810         2.20278         1.50116    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30444167     iterations=    14 aa     -1.04731        0.278929        0.683172    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30444167     iterations=     9 aa    -0.498524        0.975300       -0.829151    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.28499030     iterations=    26 aa     -2.25618        0.372724         3.57113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23138212     iterations=    11 aa     -2.90687         1.51297        0.187899    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.28499030     iterations=     8 aa     0.663127        0.688373        0.474919E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.28499030     iterations=    28 aa     0.846106        -1.47147        -3.17025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90089021     iterations=     7 aa    -0.737539        -1.55066        0.556513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29453449     iterations=    10 aa    -0.339225        -2.17615         2.26454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20677056     iterations=    12 aa     0.417714        -1.34200        0.418524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78070706     iterations=     7 aa     0.734564        0.135434        0.107106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23138212     iterations=     9 aa      1.73534        -2.52050       -0.256329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13164766     iterations=    18 aa     -2.05749        0.830511        0.391738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23138212     iterations=     8 aa    -0.179016       -0.299734E-01   -0.718347E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09801641     iterations=    11 aa     -1.78245         1.67604        0.100131    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23138212     iterations=    10 aa    -0.178084       -0.348963E-01   -0.167717E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23138212     iterations=    13 aa    -0.133424       -0.139497         1.20797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10350746     iterations=    16 aa     0.751253E-01    -1.34119         1.63529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23138212     iterations=    10 aa    -0.181512        0.505131E-01   -0.943989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20677056     iterations=     9 aa     0.488033        -1.32421        0.503585    
guidesymopt> BEST orientation guidesym value     -23.28499030     for aa     0.8461059413        -1.471472764        -3.170245974     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3420705     RMS=    0.5162152911E-02
guidesymcheck> mean and sd:         0.1763560319        0.4910261474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        3.1510593170        3.1510593170       -3.5467722605
guidesymcheck> mean and sd:         0.1748569348        0.4897628339 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        3.0321615445        6.1832208615       -3.5467722605
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69458 E=    -122.340660175694     steps=   56 RMS= 0.72544E-02 Markov E=    -122.342070513723     t=     4169.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69459 E=    -122.297622570047     steps=   61 RMS= 0.44825E-02 Markov E=    -122.340660175694     t=     4170.0
guidesymopt> initial guidesym value for identity orientation=    -19.94205800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44862594    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34625281     iterations=    13 aa    -0.860570E-01    -1.16386         1.07402    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.07164738     iterations=    14 aa     -1.14423        -1.88148        0.283903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17068391     iterations=     6 aa     0.755376        -1.02068        0.338088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17068391     iterations=     6 aa     -1.72130        0.957613        0.838978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80044359     iterations=    11 aa      1.34932        0.174167       -0.235785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20177460     iterations=    10 aa     0.178878E-01     2.11451         1.15614    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.07164738     iterations=     9 aa     -2.20943         1.40296        -1.31580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44862594     iterations=    23 aa      1.85996        -1.15931        0.641111E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44862594     iterations=    18 aa    -0.775874        0.549309       -0.337087E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39726233     iterations=    10 aa     -1.04302         2.39401         1.09940    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43062121     iterations=     8 aa     -2.06191        -1.50953         1.36308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60382812     iterations=    10 aa     0.707070E-01     2.00242        -2.11414    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27007488     iterations=    14 aa     -1.08130         1.12255         1.13715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80044359     iterations=     9 aa     -1.03943        -1.60103         1.02182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64125378     iterations=    13 aa      2.44748         1.65375        0.113099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83995359     iterations=     9 aa    -0.198375         1.94628         1.84518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43062121     iterations=     7 aa    -0.836012        -1.19541        -2.63855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35441705     iterations=     8 aa     -1.98286       -0.268728        -2.36362    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.07164738     iterations=    20 aa     0.108275        -2.35016        0.908914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35441705     iterations=    22 aa     -1.49621         1.15554         1.15620    
guidesymopt> BEST orientation guidesym value     -23.07164738     for aa     0.1082748265        -2.350155254        0.9089141631     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2976226     RMS=    0.4482506127E-02
guidesymcheck> mean and sd:         0.1939815183        0.4156733055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5499791457        1.5499791457       -3.6147205056
guidesymcheck> mean and sd:         0.2120071535        0.4965425489 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.7997628445        4.0465583727       -3.4920900010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69460 E=    -122.296977463215     steps=   74 RMS= 0.74505E-02 Markov E=    -122.297622570047     t=     4170.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69461 E=    -121.037014538613     steps=   80 RMS= 0.56674E-02 Markov E=    -122.296977463215     t=     4170.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -122.4170119        -122.4089371    
 Qu      69462 E=    -122.417011902611     steps=   81 RMS= 0.58287E-02 Markov E=    -122.296977463215     t=     4170.1
guidesymopt> initial guidesym value for identity orientation=    -20.06498418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31407565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88051356     iterations=    14 aa      1.65178        0.639238E-01   -0.294332    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31407565     iterations=    10 aa      2.11166         1.10002         1.24239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29994893     iterations=    15 aa      2.13972        0.802619       -0.456152    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33304008     iterations=    15 aa    -0.811812        0.474143        0.174855    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40651839     iterations=    27 aa      1.91606       -0.393436E-01     2.27150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29994893     iterations=    15 aa      2.40272       -0.143347       -0.867278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31407565     iterations=    13 aa    -0.218423         1.13412        -1.35568    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.25128602     iterations=    11 aa     0.991338        0.177266        -1.08000    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.25128602     iterations=    15 aa     -1.78119        -1.27818       -0.160028    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05542363     iterations=     7 aa      1.15745         1.36789        -1.70680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30735957     iterations=    12 aa     -2.20267        0.151634        0.710671    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.25128602     iterations=    13 aa    -0.860733         1.07193         2.65061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33304008     iterations=    12 aa    -0.944985        0.195866        0.773596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08714661     iterations=     7 aa     0.902642         2.08145         1.29940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49997755     iterations=     7 aa    -0.210489        0.172453E-01   -0.908223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29994893     iterations=     9 aa      2.21979        0.616917       -0.546549    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29994893     iterations=    15 aa     0.425420         2.28608        0.632086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40651839     iterations=     6 aa      1.99730        0.812850        -1.72940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31407565     iterations=     9 aa      2.20183        0.385192        0.934990    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.25128602     iterations=    17 aa     -2.34041        0.762283        -1.12103    
guidesymopt> BEST orientation guidesym value     -23.25128602     for aa     0.9913383512        0.1772662514        -1.079998157     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.4170119     RMS=    0.5828672419E-02
guidesymcheck> mean and sd:         0.1829071993        0.4541574768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.6662106385        2.6662106385       -3.7510594244
guidesymcheck> mean and sd:         0.1879215838        0.4280595250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9676729233        2.2359666354       -2.9583492584
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69463 E=    -122.416795742706     steps=   68 RMS= 0.72036E-02 Markov E=    -122.417011902611     t=     4170.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69464 E=    -121.497101477220     steps=   57 RMS= 0.52728E-02 Markov E=    -122.416795742706     t=     4170.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69465 E=    -120.890674729303     steps=  105 RMS= 0.77516E-02 Markov E=    -122.416795742706     t=     4170.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69466 E=    -121.167207646373     steps=  110 RMS= 0.66204E-02 Markov E=    -122.416795742706     t=     4170.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69467 E=    -121.846768875440     steps=   51 RMS= 0.60858E-02 Markov E=    -122.416795742706     t=     4170.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69468 E=    -122.367133679395     steps=   78 RMS= 0.33500E-02 Markov E=    -122.416795742706     t=     4170.4
guidesymopt> initial guidesym value for identity orientation=    -19.83783537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35253442    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35253442     iterations=    10 aa    -0.430900        0.912879       -0.964832    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35253442     iterations=    15 aa      1.21738        -1.84225       -0.432596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05646755     iterations=     9 aa     -2.11488       -0.505792        -1.91099    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35253442     iterations=    11 aa     0.110742         1.15356        -1.92860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89031231     iterations=     8 aa      1.19194        -2.87004       -0.780915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93703619     iterations=     8 aa     -1.62819         1.06853        0.819004    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.96106165     iterations=    11 aa     0.151213        -2.35897        0.936528    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35253442     iterations=    11 aa     -1.52577        -2.30652        -1.45112    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.96106165     iterations=    11 aa    -0.877147         1.07098         2.66999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89031231     iterations=     9 aa     0.938437        -3.01075       -0.779818    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21281563     iterations=    13 aa     0.515058         2.03998        0.514083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77418925     iterations=     9 aa     0.764908        0.178708E-01   -0.155156    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83421724     iterations=     9 aa      1.99641        0.474719E-01     1.74372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93703619     iterations=    12 aa     -2.20348        0.294828E-01     1.50770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83421724     iterations=     7 aa     0.114098        -1.65724       -0.486174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30107116     iterations=     9 aa     -3.30926       -0.250895        0.404507E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35253442     iterations=    17 aa    -0.907634        0.355356        0.425457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.52141640     iterations=     8 aa     -1.98836        0.616121        -2.09573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35253442     iterations=    16 aa    -0.118359         1.08001        -1.56525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22435469     iterations=     7 aa    -0.623726        -1.95620         2.14487    
guidesymopt> BEST orientation guidesym value     -22.96106165     for aa     0.1512126057        -2.358974105        0.9365277001     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3671337     RMS=    0.3349963371E-02
guidesymcheck> mean and sd:         0.2162358196        0.4629770225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9576231767        1.9576231767       -2.7394204436
guidesymcheck> mean and sd:         0.2176527590        0.5004879519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.9064906435        4.2626161133       -3.6154684644
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69469 E=    -121.749622463946     steps=   80 RMS= 0.70756E-02 Markov E=    -122.367133679395     t=     4170.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69470 E=    -122.204548481622     steps=   54 RMS= 0.55910E-02 Markov E=    -122.367133679395     t=     4170.5
guidesymopt> initial guidesym value for identity orientation=    -19.86671845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31538156    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84959833     iterations=    12 aa    -0.940101E-01     2.58370       -0.764330    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31538156     iterations=     9 aa      1.07336        -1.97674       -0.498451    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31538156     iterations=    13 aa    -0.583953        0.750287       -0.533470    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.08771391     iterations=    14 aa    -0.502162         1.11106         2.22335    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31538156     iterations=    19 aa    -0.907312        0.290762        0.574826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16649030     iterations=    11 aa     -2.00006        0.774728        0.353666    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18553683     iterations=    11 aa    -0.969412         2.12261         1.27008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16649030     iterations=    18 aa      1.65344         2.16997        -1.52091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16543920     iterations=    11 aa      1.98685        -1.55862        -1.46215    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13357629     iterations=     8 aa    -0.381263        -1.39306       -0.480172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86705286     iterations=    18 aa     -1.36628        -1.86381        -1.36818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31538156     iterations=    10 aa    -0.385960        -2.45928        -1.12787    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.08771391     iterations=    12 aa     0.573750        0.766557        0.297803    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85193362     iterations=    11 aa     0.656571       -0.296511        0.963132    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29351968     iterations=    11 aa    -0.464852E-01   -0.207836         2.23836    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.08771391     iterations=    18 aa     -2.33315        0.838204        -1.14807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31538156     iterations=     8 aa    -0.376113        0.911195        -1.03013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63012371     iterations=    10 aa     0.196149        0.165333         1.86796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51978013     iterations=     9 aa    -0.256943         2.22517        -1.45038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31538156     iterations=     8 aa     0.732240         1.16346        -2.70684    
guidesymopt> BEST orientation guidesym value     -23.08771391     for aa     -2.333151056        0.8382043787        -1.148074797     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.2045485     RMS=    0.5591029199E-02
guidesymcheck> mean and sd:         0.2062871034        0.4608843112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.0111981423        2.0111981423       -2.9939508708
guidesymcheck> mean and sd:         0.2144079166        0.5095732834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.8568612056        4.0400031265       -3.7121606383
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69471 E=    -122.203846453965     steps=   58 RMS= 0.78849E-02 Markov E=    -122.204548481622     t=     4170.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69472 E=    -120.855031050466     steps=   78 RMS= 0.79201E-02 Markov E=    -122.203846453965     t=     4170.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69473 E=    -122.220380326459     steps=   48 RMS= 0.54839E-02 Markov E=    -122.203846453965     t=     4170.7
guidesymopt> initial guidesym value for identity orientation=    -20.07225758    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17399004    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68217574     iterations=     9 aa     0.800405        -2.10470         2.42484    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.17586435     iterations=     8 aa     0.918323        0.342442       -0.755682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01902580     iterations=    15 aa      1.36225        -1.30110       -0.367944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20754745     iterations=    30 aa      1.83427        -1.02790        0.177160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74434968     iterations=     8 aa     -1.05246       -0.650679        -2.01373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86183787     iterations=     8 aa     -1.45090        0.689575         1.12126    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.17586435     iterations=    18 aa     -2.35150        0.268376       -0.943939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17399004     iterations=    21 aa      3.05648        0.415425E-01   -0.440693E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02831842     iterations=    10 aa      1.47604        -1.09583        -2.21973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42464228     iterations=    14 aa      1.99480         1.02114       -0.383600    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15903464     iterations=    10 aa     -1.91962        0.657890         1.76552    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16226276     iterations=    12 aa     0.214676        -1.40893        0.227029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71742384     iterations=    10 aa    -0.856976         1.60120        -2.25732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16226276     iterations=    11 aa     0.555012         1.65530       -0.497124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08551569     iterations=    10 aa     0.249950        -1.98036       -0.598720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16226276     iterations=     8 aa     -1.76520        0.936698         1.50816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17399004     iterations=     8 aa     -3.22123       -0.194722        0.400922E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87157805     iterations=     8 aa    -0.208868        0.849088        0.975913    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17399004     iterations=    10 aa    -0.869854E-01   -0.208991E-01   -0.212624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42464228     iterations=    11 aa    -0.962407       -0.206876        -1.12772    
guidesymopt> BEST orientation guidesym value     -23.17586435     for aa     -2.351495698        0.2683761561       -0.9439385339     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2203803     RMS=    0.5483909755E-02
guidesymcheck> mean and sd:         0.2236976774        0.5597552331 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.0135899289        2.0135899289       -3.0385178698
      29        3.0003189894        3.0003189894       -3.6985006642
guidesymcheck> suggest replacing atom       29 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69474 E=     -121.2394333748 steps=   49 RMS= 0.54651E-02                               t=     4170.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69475 E=     -121.9336445382 steps=   45 RMS= 0.77216E-02                               t=     4170.8
guidesymcheck> mean and sd:         0.1933221679        0.4938212551 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7767458633        1.9540141770       -3.1986915362
      29        2.8932678234        5.8935868128       -3.5863462922
guidesymcheck> suggest replacing atom       29 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69476 E=     -121.2392870000 steps=   47 RMS= 0.72464E-02                               t=     4170.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69477 E=     -122.2717136484 steps=   73 RMS= 0.74615E-02                               t=     4170.8
guidesymcheck> new minimum improves the energy from     -122.2203803     to     -122.2717136    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69478 E=    -122.052877774881     steps=   63 RMS= 0.67578E-02 Markov E=    -122.271713648411     t=     4170.9
guidesymopt> initial guidesym value for identity orientation=    -20.14631863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24178862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17006276     iterations=     9 aa      2.13679        0.370320        -1.95178    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12035190     iterations=     9 aa    -0.559841E-01    -1.05073        -1.49364    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.32349805     iterations=    27 aa     0.188296        0.996966         1.11594    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06863957     iterations=    11 aa      1.95353        -2.20540       -0.820000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12035190     iterations=    11 aa     -2.38402       -0.451677         1.04397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27918446     iterations=    28 aa      1.31519       -0.982516       -0.843221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06624410     iterations=     9 aa    -0.183192         2.50479         1.26783    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.32349805     iterations=    13 aa     0.874173        -2.34009         1.18390    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.32349805     iterations=    18 aa    -0.383598         1.11087         2.04512    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24319130     iterations=    19 aa     -2.54899         1.78608         1.21358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70106175     iterations=    13 aa      1.12516        -2.01428        -1.35642    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.32349805     iterations=    22 aa    -0.160250         1.09081         1.71580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14748511     iterations=    15 aa    -0.899250        0.423431        0.994606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12035190     iterations=    10 aa    -0.237023        -1.07798        -1.78625    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39343571     iterations=     7 aa     -1.06567        0.157549        -1.77728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14748511     iterations=    10 aa      1.49373        -1.61215        0.176147    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.32349805     iterations=    18 aa     0.940713        0.307553       -0.848140    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.32349805     iterations=    15 aa     -2.25480       -0.317506       -0.702613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17379457     iterations=    12 aa      1.05451         1.22306        -2.81167    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27918446     iterations=     6 aa     -1.37999        0.823151       -0.687323    
guidesymopt> BEST orientation guidesym value     -23.32349805     for aa    -0.3835977149         1.110873529         2.045118515     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2717136     RMS=    0.6757812412E-02
guidesymcheck> mean and sd:         0.1843474068        0.5183754162 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.9820846416        1.9820846416       -3.2355602574
      29        2.9788079188        2.9788079188       -3.7144957258
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69479 E=     -122.2226384269 steps=   53 RMS= 0.58194E-02                               t=     4170.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69480 E=     -122.2728435418 steps=   71 RMS= 0.44742E-02                               t=     4171.0
guidesymcheck> mean and sd:         0.1774484815        0.4966364065 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.7821087379        2.0023273323       -3.0409145549
      29        3.0333475480        6.0121554667       -3.7150531807
guidesymcheck> suggest replacing atom       29 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69481 E=     -121.2989927058 steps=   46 RMS= 0.48827E-02                               t=     4171.0
guidesymcheck> suggest replacing atom       13 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69482 E=     -121.8210966229 steps=   61 RMS= 0.74069E-02                               t=     4171.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69483 E=    -120.687307412808     steps=   82 RMS= 0.78370E-02 Markov E=    -122.271713648411     t=     4171.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69484 E=    -122.246896817575     steps=   69 RMS= 0.73494E-02 Markov E=    -122.271713648411     t=     4171.1
guidesymopt> initial guidesym value for identity orientation=    -20.11843523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26997745    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15052443     iterations=    10 aa      1.76442        -1.33752        0.356033    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33774730     iterations=    12 aa     0.263630         2.29018        0.679004    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26803820     iterations=     9 aa     -1.56244        0.382521E-01    0.141239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15232575     iterations=    23 aa     -1.63022       -0.704934        -1.80793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96725881     iterations=     7 aa    -0.772977        -2.22964        -1.73675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96725881     iterations=    10 aa      1.18205        -1.47698       -0.531068    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91522179     iterations=    10 aa     -1.32450       -0.755279        -2.32634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70957953     iterations=    12 aa     -1.40109         2.34852       -0.145894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86906582     iterations=     7 aa      1.70881       -0.665501        -1.71364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10688027     iterations=    21 aa     -1.15676         1.87492       -0.213280    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.30510728     iterations=    21 aa    -0.244778         1.10330         1.85625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70507580     iterations=     8 aa    -0.653107       -0.103447        -3.07002    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84776659     iterations=     8 aa      1.71665        -1.06816         1.09140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26803820     iterations=    10 aa    -0.896817         1.50935        -1.41092    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.30510728     iterations=    12 aa    -0.921871        -2.01542        0.417139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26803820     iterations=     7 aa    -0.348745         1.93048        -1.89636    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.30510728     iterations=    20 aa     -1.91066        -1.08930       -0.284400    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.30510728     iterations=    10 aa     -1.56107        -1.52889        0.536645E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.30510728     iterations=    16 aa     0.617399        -2.36748         1.10379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15232575     iterations=    14 aa     -1.97035       -0.237826        -2.18901    
guidesymopt> BEST orientation guidesym value     -23.30510728     for aa    -0.2447780450         1.103295364         1.856252749     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2468968     RMS=    0.7349413112E-02
guidesymcheck> mean and sd:         0.1907652548        0.5237267298 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.9708250221        1.9708250221       -3.1988707108
      29        2.9192179039        2.9192179039       -3.6738670542
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69485 E=     -122.2216459932 steps=   48 RMS= 0.65611E-02                               t=     4171.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69486 E=     -121.5992226027 steps=   88 RMS= 0.63592E-02                               t=     4171.2
guidesymcheck> mean and sd:         0.1728182792        0.4905714865 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.8711569138        2.1752111105       -2.9312508068
      29        3.0007403075        5.9199582114       -3.6204485825
guidesymcheck> suggest replacing atom       29 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69487 E=     -122.3908531118 steps=   60 RMS= 0.74018E-02                               t=     4171.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69488 E=     -121.7465504762 steps=   50 RMS= 0.75098E-02                               t=     4171.3
guidesymcheck> new minimum improves the energy from     -122.2468968     to     -122.3908531    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69489 E=    -121.438444002307     steps=  107 RMS= 0.73579E-02 Markov E=    -122.390853111753     t=     4171.4
guidesymopt> initial guidesym value for identity orientation=    -20.10252010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.30216763    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.30216763     iterations=    14 aa     -2.19365       -0.518111       -0.610877    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16561629     iterations=     6 aa     0.778326       -0.581767        0.272691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30757674     iterations=    31 aa    -0.593682       -0.434812       -0.103706    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22086578     iterations=    16 aa     0.162485E-01    -1.51384       -0.213384E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21880813     iterations=    16 aa      1.96261       -0.959732        0.355324    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23839011     iterations=    12 aa    -0.605043        -1.04965        -1.88762    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30757674     iterations=    10 aa    -0.180571       -0.767418         1.24357    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.30216763     iterations=    20 aa     -1.97522         1.96129        -1.44289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85508097     iterations=    11 aa     -1.09373       -0.418872        0.516735    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25860060     iterations=     8 aa      2.29962         2.02984        0.708272E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22086578     iterations=    21 aa    -0.820356         1.46639        0.741416    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25860060     iterations=    13 aa     0.913595        -2.99066       -0.134499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30757674     iterations=    15 aa    -0.195657         2.59228        0.820337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23839011     iterations=    11 aa     -2.16174        0.649038        0.858214    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92014855     iterations=     8 aa      2.08537         1.12120         2.20339    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16561629     iterations=    19 aa    -0.899001         2.01080       -0.408493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.53819927     iterations=    11 aa     -1.85873        -2.24360       -0.773108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28005431     iterations=     9 aa    -0.741145         1.63981        -1.59183    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28005431     iterations=    18 aa     -1.44898       -0.714705        0.883206    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25860060     iterations=     8 aa    -0.784969        -3.07522       -0.126218    
guidesymopt> BEST orientation guidesym value     -24.30216763     for aa      1.551843686        -2.167192504         1.363939198     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3908531     RMS=    0.7357858599E-02
guidesymcheck> mean and sd:         0.0574398555        0.2253885270 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        0.8997957054        0.8997957054       -3.3318855932
      56        1.1274207930        1.1274207930       -2.2062846842
      58        1.1485787283        1.1485787283       -3.3276567265
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69490 E=     -122.3910388712 steps=   26 RMS= 0.79457E-02                               t=     4171.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69491 E=     -121.7887933778 steps=   56 RMS= 0.60744E-02                               t=     4171.4
guidesymcheck> mean and sd:         0.0595853652        0.2338900505 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        1.0371083262        1.0529693367       -2.5989888546
      58        1.1274207930        2.2759995213       -3.2239271571
      22        1.1485787283        1.1532254278       -3.1034980881
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69492 E=     -122.2063472008 steps=   51 RMS= 0.70608E-02                               t=     4171.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69493 E=     -121.7550325907 steps=   54 RMS= 0.51575E-02                               t=     4171.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69494 E=    -120.679957800689     steps=  116 RMS= 0.50354E-02 Markov E=    -122.390853111753     t=     4171.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69495 E=    -122.400448858831     steps=   45 RMS= 0.71936E-02 Markov E=    -122.390853111753     t=     4171.6
guidesymopt> initial guidesym value for identity orientation=    -20.12058153    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.30329614    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19114962     iterations=     5 aa      1.90466         1.96469        -1.45530    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72539555     iterations=     6 aa     -2.50966         1.00104       -0.287185    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22337981     iterations=    24 aa     0.761075        -2.07555       -0.533315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91960478     iterations=     8 aa    -0.461761         2.44169       -0.385522    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.30329614     iterations=    18 aa     0.844117        -1.48690        -3.18066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68521424     iterations=    12 aa     0.239363        -2.94648        0.325366    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24255273     iterations=    18 aa    -0.838009         1.53939        0.685653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22509128     iterations=     9 aa      2.17055         1.21203        -1.57747    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.30329614     iterations=    18 aa     0.597630        0.750204        0.215188    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.30329614     iterations=    19 aa    -0.213663        -2.28563        0.763661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23458717     iterations=    16 aa     -1.24900       -0.817790        -2.67852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02500348     iterations=    11 aa    -0.671489E-01     1.23540       -0.932258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24828567     iterations=    16 aa    -0.229457        -3.39375       -0.713939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24828567     iterations=    12 aa      2.43643        -1.47147       -0.709471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71300481     iterations=     6 aa      1.65205        0.393978       -0.603372E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.30329614     iterations=    19 aa     -1.41633         2.71212        -1.51630    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24255273     iterations=    18 aa     -2.01140        0.589163         1.74065    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94161484     iterations=    17 aa     0.676066       -0.260782        0.404061    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24255273     iterations=    26 aa     0.318267        -1.40919        0.307287    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.30329614     iterations=    15 aa      1.01620        -1.03660        -2.79811    
guidesymopt> BEST orientation guidesym value     -24.30329614     for aa     0.8441169518        -1.486898273        -3.180655661     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4004489     RMS=    0.7193586140E-02
guidesymcheck> mean and sd:         0.0579025495        0.2237382131 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      29        0.8882473343        0.8882473343       -3.4055942038
      58        1.1256645641        1.1256645641       -3.3370469610
      22        1.1371218914        1.1371218914       -2.5140884199
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69496 E=     -122.1998118824 steps=   52 RMS= 0.73750E-02                               t=     4171.7
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69497 E=     -121.7546515318 steps=   50 RMS= 0.77332E-02                               t=     4171.7
guidesymcheck> mean and sd:         0.0575133720        0.2223106540 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        0.8633399729        0.8684604937       -3.3922105849
      56        1.1256645641        1.1306282713       -2.1886464196
      58        1.1371218914        2.2627864555       -3.1928221117
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69498 E=     -122.3919609665 steps=   34 RMS= 0.73866E-02                               t=     4171.7
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69499 E=     -121.7885246505 steps=   56 RMS= 0.79769E-02                               t=     4171.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69500 E=    -122.124693617361     steps=   58 RMS= 0.74314E-02 Markov E=    -122.400448858831     t=     4171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69501 E=    -122.400509923238     steps=   49 RMS= 0.68631E-02 Markov E=    -122.400448858831     t=     4171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69502 E=    -121.452006655129     steps=   81 RMS= 0.78361E-02 Markov E=    -122.400509923238     t=     4171.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69503 E=    -122.399875190018     steps=   53 RMS= 0.75733E-02 Markov E=    -122.400509923238     t=     4171.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69504 E=    -122.400796702929     steps=   47 RMS= 0.59273E-02 Markov E=    -122.399875190018     t=     4171.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69505 E=    -120.708932607995     steps=   90 RMS= 0.41690E-02 Markov E=    -122.400796702929     t=     4172.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69506 E=    -122.400616942720     steps=   47 RMS= 0.73892E-02 Markov E=    -122.400796702929     t=     4172.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69507 E=    -121.558330573990     steps=   55 RMS= 0.73595E-02 Markov E=    -122.400616942720     t=     4172.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69508 E=    -122.400119037329     steps=   59 RMS= 0.64272E-02 Markov E=    -122.400616942720     t=     4172.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69509 E=    -121.534041057702     steps=  108 RMS= 0.70424E-02 Markov E=    -122.400119037329     t=     4172.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69510 E=    -122.400548030342     steps=   77 RMS= 0.60992E-02 Markov E=    -122.400119037329     t=     4172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69511 E=    -122.400147038368     steps=   44 RMS= 0.76847E-02 Markov E=    -122.400548030342     t=     4172.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69512 E=    -122.222279611244     steps=   66 RMS= 0.70866E-02 Markov E=    -122.400147038368     t=     4172.2
guidesymopt> initial guidesym value for identity orientation=    -20.09375251    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.35560347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21356376     iterations=    11 aa     -2.35642         1.72379         1.40770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36023991     iterations=    30 aa      1.01076        -1.78500       -0.530483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21356376     iterations=    12 aa    -0.219373       -0.915915        0.948771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.35560347     iterations=    13 aa     -2.12061       -0.702756       -0.522018    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17267269     iterations=    12 aa     0.444337         2.69633        0.505530    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.35560347     iterations=     9 aa     0.565582        0.776509        0.284120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26378496     iterations=    11 aa    -0.594056        -1.11327        -1.43065    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.35560347     iterations=    10 aa     -1.39656        -1.68218        0.102684    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74673239     iterations=     9 aa    -0.968401         1.42810        -2.04914    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.35560347     iterations=    16 aa      1.08618       -0.145930        -1.68180    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.35560347     iterations=    18 aa     0.518108        -2.36192         1.05521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20869437     iterations=    17 aa     0.975331        0.625400         2.40105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36023991     iterations=    22 aa      1.48817        -1.35539       -0.131126    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.35560347     iterations=    15 aa     0.587757        0.758286        0.229044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25808095     iterations=     7 aa      2.61743        -1.59424       -0.850729E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96595598     iterations=    11 aa     -1.43732       -0.188075         1.86166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25808095     iterations=    11 aa    -0.905704E-01    0.352472E-01   -0.912358    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.35560347     iterations=    10 aa     0.207820        0.986800         1.05878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20869437     iterations=     8 aa      1.12830         2.39051        -1.17791    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.35560347     iterations=     6 aa    -0.328108E-01     1.06301         1.49105    
guidesymopt> BEST orientation guidesym value     -24.35560347     for aa    -0.3281075732E-01     1.063005205         1.491054926     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.2222796     RMS=    0.7086623155E-02
guidesymcheck> mean and sd:         0.0799563067        0.3546756733 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5045045829        1.5045045829       -2.2576515847
      29        2.2771493467        2.2771493467       -3.3659859499
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69513 E=     -121.7545714079 steps=   56 RMS= 0.71143E-02                               t=     4172.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69514 E=     -122.4002120920 steps=   59 RMS= 0.75709E-02                               t=     4172.3
guidesymcheck> mean and sd:         0.0660526282        0.2764112540 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.0698191874        1.0807271139       -3.3048093577
      29        1.2666212596        3.5437706063       -3.3394097025
      56        1.5462942786        1.5503112719       -2.5136447419
guidesymcheck> suggest replacing atom       56 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69515 E=     -122.2223805177 steps=   63 RMS= 0.59245E-02                               t=     4172.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69516 E=     -121.7541455733 steps=   44 RMS= 0.69153E-02                               t=     4172.4
guidesymcheck> new minimum improves the energy from     -122.2222796     to     -122.4002121    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69517 E=    -121.487036008849     steps=   58 RMS= 0.54905E-02 Markov E=    -122.400212092047     t=     4172.4
guidesymopt> initial guidesym value for identity orientation=    -20.09677893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.01994569    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42017541     iterations=    10 aa     0.389142         2.27872        0.678390    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.01994569     iterations=    14 aa      1.00479        0.142949        -1.18509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26308609     iterations=     7 aa    -0.398114E-01    0.146632        -3.12014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88599979     iterations=     9 aa     0.481322         2.38545         1.47804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74454028     iterations=     9 aa      1.22762         1.33536        -1.81016    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11228173     iterations=     7 aa    -0.137706        -1.29120       -0.352871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63150804     iterations=    10 aa     -1.26567        -1.02936       -0.695458    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.01994569     iterations=     7 aa     -1.36459        -1.71810        0.128122    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.01994569     iterations=    19 aa     0.997317        0.163328        -1.14682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42017541     iterations=    10 aa    -0.218726         2.39420        0.929014    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.01994569     iterations=    19 aa     -1.96020        -1.02498       -0.340743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19736899     iterations=    13 aa      1.55578        0.371104        0.421264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31671799     iterations=    11 aa     0.544963       -0.863056        0.678143E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31671799     iterations=    10 aa      1.09825       -0.267228         1.45726    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.01994569     iterations=    33 aa      3.46833       -0.293554         1.36921    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.01994569     iterations=    14 aa     -1.73318         2.35377        -1.48687    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07329491     iterations=    12 aa    -0.759093       -0.684214        0.516377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14499631     iterations=    13 aa     0.333506         2.02916       -0.628825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19736899     iterations=    12 aa      1.16944        -1.26829        -1.20989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18623765     iterations=     8 aa     0.147368E-01   -0.429760         2.60624    
guidesymopt> BEST orientation guidesym value     -24.01994569     for aa      1.004793740        0.1429489786        -1.185094310     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4002121     RMS=    0.5490503447E-02
guidesymcheck> mean and sd:         0.0977889325        0.3089759473 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      29        1.1356930028        1.1356930028       -3.3394097025
      56        1.1401737976        1.1401737976       -2.5136447419
      55        1.2430935874        1.2430935874       -3.9160614078
      53        1.3207304998        1.3207304998       -3.7346573112
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
guidesymcheck> suggest replacing atom       55 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69518 E=     -121.7426669672 steps=  146 RMS= 0.78921E-02                               t=     4172.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
guidesymcheck> suggest replacing atom       56 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69519 E=     -122.1091499684 steps=   75 RMS= 0.77812E-02                               t=     4172.6
guidesymcheck> mean and sd:         0.0981545740        0.3112407091 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      22        1.1356930028        1.1397620084       -2.3195142096
      29        1.1401737976        2.2758668004       -2.6072771693
      53        1.2508872852        2.5716177850       -3.8363703227
      13        1.3702596230        1.3743802474       -3.4115255611
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69520 E=     -120.9710111081 steps=   99 RMS= 0.66839E-02                               t=     4172.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69521 E=     -122.1095313979 steps=   82 RMS= 0.76855E-02                               t=     4172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69522 E=    -121.451702697788     steps=   66 RMS= 0.71392E-02 Markov E=    -122.400212092047     t=     4172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69523 E=    -119.818034708869     steps=   80 RMS= 0.53197E-02 Markov E=    -122.400212092047     t=     4172.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69524 E=    -122.399720970591     steps=   51 RMS= 0.64383E-02 Markov E=    -122.400212092047     t=     4172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69525 E=    -121.786894584957     steps=   81 RMS= 0.69399E-02 Markov E=    -122.399720970591     t=     4172.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69526 E=    -119.829588564382     steps=   84 RMS= 0.69059E-02 Markov E=    -122.399720970591     t=     4172.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69527 E=    -121.715720854463     steps=   67 RMS= 0.62777E-02 Markov E=    -122.399720970591     t=     4172.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69528 E=    -122.400809967526     steps=   57 RMS= 0.56104E-02 Markov E=    -122.399720970591     t=     4172.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69529 E=    -121.177244216656     steps=   58 RMS= 0.72730E-02 Markov E=    -122.400809967526     t=     4173.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69530 E=    -122.400562777847     steps=   56 RMS= 0.68447E-02 Markov E=    -122.400809967526     t=     4173.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69531 E=    -122.400383958894     steps=   50 RMS= 0.67047E-02 Markov E=    -122.400562777847     t=     4173.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69532 E=    -122.400614823960     steps=   44 RMS= 0.66737E-02 Markov E=    -122.400383958894     t=     4173.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69533 E=    -122.400005817015     steps=   47 RMS= 0.60817E-02 Markov E=    -122.400614823960     t=     4173.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69534 E=    -121.914415888785     steps=   64 RMS= 0.57054E-02 Markov E=    -122.400005817015     t=     4173.1
guidesymopt> initial guidesym value for identity orientation=    -20.18623350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.46702489    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.46702489     iterations=     7 aa     0.516391        0.807048        0.381689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51267242     iterations=     9 aa    -0.881904        0.110338        -1.54376    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96451072     iterations=     8 aa     0.194708         1.51930        -1.31027    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.46702489     iterations=     9 aa     0.197342        0.983599         1.06349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38820296     iterations=    13 aa    -0.378446         1.57259        0.369698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75990385     iterations=    17 aa      1.33757        0.745418        0.879393E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51267242     iterations=    12 aa    -0.795433       -0.207103       -0.833025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21788598     iterations=    11 aa      1.22996       -0.424331         1.59069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51267242     iterations=     9 aa    -0.517292       -0.610989        0.327174    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19370132     iterations=    13 aa    -0.170309         1.87224        0.540582E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01675323     iterations=    14 aa    -0.498070        0.800279         1.46258    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03201385     iterations=     8 aa     -1.16568         2.48259         1.52033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51267242     iterations=    11 aa      1.90704         1.36635       -0.726899E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96451072     iterations=     6 aa    -0.841136         1.11414       -0.433856E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19370132     iterations=     9 aa      1.27586         1.55213       -0.989161    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.46702489     iterations=     8 aa     -1.87141        -1.16186       -0.268966    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33447091     iterations=     7 aa      1.48210        -1.80441        0.149584E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33447091     iterations=    11 aa    -0.978855       -0.641960         2.73186    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.46702489     iterations=    12 aa     0.199599        0.982696         1.05913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22462451     iterations=     7 aa      1.76861        -1.28871        0.555140    
guidesymopt> BEST orientation guidesym value     -23.46702489     for aa     0.1995990836        0.9826957631         1.059132897     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9144159     RMS=    0.5705395389E-02
guidesymcheck> mean and sd:         0.1611613748        0.3730811914 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      53        1.2891644163        1.2891644163       -3.7613786749
      29        1.4437244527        1.4437244527       -3.6153883837
      56        1.4716681702        1.4716681702       -2.6757378784
guidesymcheck> suggest replacing atom       56 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69535 E=     -121.4641813341 steps=   55 RMS= 0.76544E-02                               t=     4173.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69536 E=     -119.8979563300 steps=   59 RMS= 0.68036E-02                               t=     4173.2
guidesymcheck> mean and sd:         0.1605181234        0.3689350177 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.3274077836        2.7711322363       -2.9009922517
      22        1.4437244527        1.4718925318       -2.1706313156
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69537 E=     -121.2870421712 steps=   43 RMS= 0.78623E-02                               t=     4173.2
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69538 E=     -121.6006669855 steps=   96 RMS= 0.75826E-02                               t=     4173.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69539 E=    -121.598906556150     steps=   52 RMS= 0.60173E-02 Markov E=    -121.914415888785     t=     4173.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69540 E=    -121.914138396625     steps=   50 RMS= 0.67481E-02 Markov E=    -121.914415888785     t=     4173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69541 E=    -120.979409412520     steps=  138 RMS= 0.52559E-02 Markov E=    -121.914138396625     t=     4173.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69542 E=    -121.405069268901     steps=   58 RMS= 0.77794E-02 Markov E=    -121.914138396625     t=     4173.5
guidesymopt> initial guidesym value for identity orientation=    -20.24548719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.54054984    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.54054984     iterations=    21 aa     0.479576        0.839847        0.477087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24726484     iterations=     9 aa      1.65664       -0.229524         2.24666    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28556365     iterations=    15 aa    -0.428365E-01    0.172476E-01    -1.72975    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37670773     iterations=    14 aa      1.72286        -1.26057        0.576795    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37670773     iterations=    19 aa      2.38584        0.211050E-01     1.25811    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.54054984     iterations=    12 aa     -1.67294        -1.40788       -0.106013    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.54054984     iterations=    14 aa    -0.353106        -2.24520        0.686589    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24726484     iterations=     8 aa     0.939125       -0.973079         1.18841    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.54054984     iterations=     7 aa     0.631009E-01     1.03623         1.31480    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87553674     iterations=     8 aa      1.01573         1.43372        -1.61524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37670773     iterations=    15 aa    -0.588535        0.884702        0.230072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52150259     iterations=     8 aa      1.83973         1.49554       -0.625846E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17016935     iterations=    11 aa     -2.14473         1.28077        0.359253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36493605     iterations=    18 aa     0.142621E-02    -2.25448       -0.728004    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.54054984     iterations=    11 aa     -2.35163        0.167675       -0.930293    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58162105     iterations=    12 aa     0.276119       -0.945110       -0.932599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04642874     iterations=    10 aa     0.179925         1.25127       -0.769789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58162105     iterations=    18 aa      1.08209        0.223065         1.79840    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30578473     iterations=    13 aa     -1.54814       -0.258189        0.467905    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.54054984     iterations=    10 aa    -0.535183        -2.18570        0.597629    
guidesymopt> BEST orientation guidesym value     -23.54054984     for aa     0.4795756730        0.8398466768        0.4770869637     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4050693     RMS=    0.7779434257E-02
guidesymcheck> mean and sd:         0.1519075516        0.3853036172 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.3558104548        1.3558104548       -2.4757050327
      56        1.7918796099        1.7918796099       -2.4909813805
guidesymcheck> suggest replacing atom       56 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69543 E=     -122.0059382668 steps=   34 RMS= 0.74608E-02                               t=     4173.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69544 E=     -121.5996604765 steps=   52 RMS= 0.69960E-02                               t=     4173.6
guidesymcheck> mean and sd:         0.1758548450        0.4860445054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.8270173843        3.9970406617       -3.8231076047
guidesymcheck> new minimum improves the energy from     -121.4050693     to     -122.0059383    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69545 E=    -120.885964714411     steps=   90 RMS= 0.59037E-02 Markov E=    -122.005938266782     t=     4173.6
guidesymopt> initial guidesym value for identity orientation=    -20.36654914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.59207117    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45821868     iterations=    12 aa    -0.774291        0.822299        -2.80403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74399111     iterations=    13 aa     0.675929       -0.781486         1.45626    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.59207117     iterations=    18 aa      1.51135        -2.17486         1.35182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71211164     iterations=    19 aa      1.25433        -1.67120        0.780163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56506453     iterations=     8 aa     0.874411         2.34154        -1.16044    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.59207117     iterations=    13 aa     0.793551        0.545508       -0.347259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45821868     iterations=     7 aa      1.56904         1.79299        0.153069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03749268     iterations=    10 aa    -0.858976        0.974994        -2.30719    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83252249     iterations=    11 aa    -0.630558        -1.60628         1.47245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45821868     iterations=    11 aa     -1.19760         2.48616         1.07684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64580562     iterations=     5 aa     -1.38887        -2.36789       -0.341633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19607445     iterations=     8 aa      1.51158         1.70200        -1.27608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84912933     iterations=     8 aa     -1.69780        -1.24422        -1.91799    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56506453     iterations=    20 aa    -0.424086         2.23520       -0.649290    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81382550     iterations=    19 aa      1.83311       -0.866191       -0.255963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45821868     iterations=    10 aa    -0.169728         2.56284        0.837127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33509651     iterations=    15 aa     -1.12406        -2.27959        -1.27317    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56506453     iterations=    14 aa      2.23755         1.81188        -1.46644    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.59207117     iterations=    13 aa    -0.879945        -2.03293        0.417713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19898800     iterations=    15 aa    -0.416617       -0.737907        -2.12854    
guidesymopt> BEST orientation guidesym value     -23.59207117     for aa      1.092986164       -0.1800137606        -1.740388140     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0059383     RMS=    0.5903701863E-02
guidesymcheck> mean and sd:         0.1293183665        0.3154762491 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      22        1.0778461503        1.0778461503       -2.4559853203
      55        1.1381455138        1.1381455138       -3.8828370015
      53        1.1970640319        1.1970640319       -3.7188710193
      51        1.2051342904        1.2051342904       -3.7363896712
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
guidesymcheck> suggest replacing atom       53 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69546 E=     -120.7777154598 steps=   86 RMS= 0.75342E-02                               t=     4173.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
guidesymcheck> suggest replacing atom       55 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69547 E=     -119.6467228462 steps=   75 RMS= 0.71598E-02                               t=     4173.7
guidesymcheck> mean and sd:         0.1618829477        0.4579588125 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.7966400035        3.9937040354       -3.4052470479
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69548 E=    -118.793849685476     steps=   83 RMS= 0.77501E-02 Markov E=    -122.005938266782     t=     4173.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69549 E=    -122.007065925126     steps=   50 RMS= 0.55939E-02 Markov E=    -122.005938266782     t=     4173.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69550 E=    -119.962180000678     steps=   82 RMS= 0.75555E-02 Markov E=    -122.007065925126     t=     4173.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69551 E=    -122.006956656866     steps=   46 RMS= 0.44581E-02 Markov E=    -122.007065925126     t=     4173.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69552 E=    -120.970672021433     steps=   81 RMS= 0.69631E-02 Markov E=    -122.006956656866     t=     4173.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69553 E=    -119.682014475977     steps=  104 RMS= 0.65620E-02 Markov E=    -122.006956656866     t=     4174.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69554 E=    -121.307575245878     steps=   77 RMS= 0.59095E-02 Markov E=    -122.006956656866     t=     4174.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69555 E=    -122.006910804051     steps=   64 RMS= 0.79569E-02 Markov E=    -122.006956656866     t=     4174.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69556 E=    -121.393076028189     steps=   64 RMS= 0.79527E-02 Markov E=    -122.006910804051     t=     4174.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69557 E=    -120.658326915798     steps=   66 RMS= 0.61529E-02 Markov E=    -122.006910804051     t=     4174.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69558 E=    -121.572951877536     steps=   60 RMS= 0.70867E-02 Markov E=    -122.006910804051     t=     4174.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69559 E=    -122.006618174365     steps=   90 RMS= 0.58858E-02 Markov E=    -122.006910804051     t=     4174.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69560 E=    -122.006745896033     steps=   49 RMS= 0.55969E-02 Markov E=    -122.006618174365     t=     4174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69561 E=    -122.006841575979     steps=   71 RMS= 0.51565E-02 Markov E=    -122.006745896033     t=     4174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69562 E=    -122.007242673922     steps=   52 RMS= 0.57667E-02 Markov E=    -122.006841575979     t=     4174.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69563 E=    -119.803698041020     steps=   53 RMS= 0.77798E-02 Markov E=    -122.007242673922     t=     4174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69564 E=    -119.986270409971     steps=   82 RMS= 0.64292E-02 Markov E=    -122.007242673922     t=     4174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69565 E=    -121.716939058970     steps=   53 RMS= 0.67068E-02 Markov E=    -122.007242673922     t=     4174.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69566 E=    -120.841276039691     steps=   54 RMS= 0.74615E-02 Markov E=    -122.007242673922     t=     4174.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69567 E=    -122.006455919570     steps=   86 RMS= 0.75412E-02 Markov E=    -122.007242673922     t=     4174.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69568 E=    -122.006717496054     steps=   43 RMS= 0.60381E-02 Markov E=    -122.006455919570     t=     4174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69569 E=    -121.387873004936     steps=   55 RMS= 0.77168E-02 Markov E=    -122.006717496054     t=     4174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69570 E=    -122.007322406320     steps=   74 RMS= 0.55649E-02 Markov E=    -122.006717496054     t=     4174.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69571 E=    -121.572891408414     steps=   56 RMS= 0.72994E-02 Markov E=    -122.007322406320     t=     4174.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69572 E=    -119.884533171976     steps=  127 RMS= 0.51092E-02 Markov E=    -122.007322406320     t=     4174.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69573 E=    -122.007344405942     steps=   70 RMS= 0.62265E-02 Markov E=    -122.007322406320     t=     4174.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69574 E=    -122.048445279741     steps=   72 RMS= 0.54611E-02 Markov E=    -122.007344405942     t=     4174.8
guidesymopt> initial guidesym value for identity orientation=    -20.27080919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.65307503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26631877     iterations=    12 aa      2.39610        0.271705       -0.563659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92661314     iterations=    12 aa      1.05593         1.76220        0.607738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26418269     iterations=    12 aa      1.04075        -1.93802       -0.365856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32652054     iterations=    16 aa    -0.214997        -3.16221       -0.443354E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42519853     iterations=    26 aa     -1.84655       -0.557023        -1.92677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32652054     iterations=    14 aa    -0.742277         3.03318        0.549832E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74024881     iterations=    17 aa     -1.15960        -2.96705        0.601350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26934707     iterations=     9 aa    -0.449584         1.14931       -0.477533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26631877     iterations=     9 aa     0.214452       -0.955862         2.05093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26631877     iterations=    22 aa     0.197952       -0.953475         2.02173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79320744     iterations=     8 aa     -1.11031        -1.74774        -1.12533    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.65307503     iterations=     7 aa    -0.281341         1.09805         1.87839    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26934707     iterations=     8 aa      1.67945        -1.00221        0.514726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04484331     iterations=     8 aa      1.57767       -0.968419       -0.153867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18458036     iterations=    12 aa     0.482570       -0.525120        0.241167    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19688207     iterations=    10 aa     -2.05651        0.172680        -2.77648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47293490     iterations=     8 aa      1.03945        0.252687         1.91540    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.65307503     iterations=    12 aa    -0.439630        -2.22106        0.647175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26418269     iterations=    17 aa     0.450546         1.13050        -2.16022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47293490     iterations=    10 aa     0.311532       -0.869533       -0.791803    
guidesymopt> BEST orientation guidesym value     -23.65307503     for aa    -0.2813412277         1.098049221         1.878390085     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0484453     RMS=    0.5461131078E-02
guidesymcheck> mean and sd:         0.1079899053        0.2602389115 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.0581067258        1.0581067258       -3.8691435121
      22        1.0732158323        1.0732158323       -2.6042309050
      53        1.1955065348        1.1955065348       -3.6437588539
guidesymcheck> suggest replacing atom       53 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69575 E=     -122.0481600637 steps=   27 RMS= 0.76267E-02                               t=     4174.9
guidesymcheck> suggest replacing atom       55 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69576 E=     -121.5257304406 steps=  140 RMS= 0.66629E-02                               t=     4175.0
guidesymcheck> mean and sd:         0.1151122470        0.2932250821 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.0656836473        2.2611901821       -3.5679944058
      13        1.0900834891        1.1020284268       -3.5849212929
      22        1.6268918255        2.7001076578       -2.8050287480
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69577 E=     -122.1403597238 steps=   65 RMS= 0.76724E-02                               t=     4175.0
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69578 E=     -121.7115005413 steps=   81 RMS= 0.74849E-02                               t=     4175.0
guidesymcheck> new minimum improves the energy from     -122.0484453     to     -122.1403597    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69579 E=    -121.620596557090     steps=   66 RMS= 0.66030E-02 Markov E=    -122.140359723816     t=     4175.1
guidesymopt> initial guidesym value for identity orientation=    -20.35061144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.59719487    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15289226     iterations=     5 aa     -1.03814       -0.991944        -1.55250    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.59719487     iterations=    12 aa      2.60655        -1.51100         1.53414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09539840     iterations=     8 aa      1.30250        0.267492         2.44948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07452703     iterations=    16 aa     0.348303        -2.06359       -0.381098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19760274     iterations=    18 aa     0.456304        -1.90131       -0.578281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20776231     iterations=    17 aa    -0.266522        0.963318       -0.731952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19880376     iterations=    14 aa    -0.146190       -0.864927         1.31440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76739902     iterations=     9 aa     -1.13945       -0.733386        0.459870    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31675488     iterations=    10 aa    -0.358657        -1.49584       -0.355088    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15289226     iterations=     8 aa     -2.07607        0.711456         1.45785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19880376     iterations=    18 aa    -0.896916        0.565695        -2.35826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16672073     iterations=    11 aa     -1.00188        0.214827        -1.30058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63268973     iterations=     8 aa      2.09592       -0.716189        -2.03986    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19880376     iterations=    10 aa    -0.117715       -0.876332         1.37764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19880376     iterations=     9 aa      2.34143        0.463699       -0.499505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19655102     iterations=    16 aa    -0.162657       -0.264814         1.35353    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.59719487     iterations=    11 aa     -2.24241       -0.327672       -0.714157    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.59719487     iterations=    11 aa     -1.01220        -1.94534        0.346504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09539840     iterations=    11 aa     -1.03843       -0.786929        -2.37643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25899920     iterations=    19 aa     -1.40293        0.464089       -0.445850E-01
guidesymopt> BEST orientation guidesym value     -23.59719487     for aa     0.8460928920        0.4940960851       -0.4742544271     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1403597     RMS=    0.6602957912E-02
guidesymcheck> mean and sd:         0.0843254288        0.1411765869 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        0.6104546498        0.6104546498       -3.4983461444
      55        0.7065419657        0.7065419657       -3.6194892069
guidesymcheck> suggest replacing atom       55 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69580 E=     -121.6990571021 steps=   69 RMS= 0.49654E-02                               t=     4175.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69581 E=     -121.8803680969 steps=   67 RMS= 0.61816E-02                               t=     4175.2
guidesymcheck> mean and sd:         0.0832944771        0.1368021879 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        0.6104546498        0.7829812965       -3.1088875410
      55        0.6405610608        1.3471030265       -3.4032579091
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69582 E=     -122.1417423240 steps=   50 RMS= 0.75169E-02                               t=     4175.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69583 E=     -121.6249854999 steps=   47 RMS= 0.65124E-02                               t=     4175.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69584 E=    -121.552811942350     steps=   87 RMS= 0.73803E-02 Markov E=    -122.140359723816     t=     4175.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69585 E=    -121.923651490004     steps=   91 RMS= 0.54176E-02 Markov E=    -122.140359723816     t=     4175.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69586 E=    -122.190420318413     steps=   58 RMS= 0.69687E-02 Markov E=    -122.140359723816     t=     4175.4
guidesymopt> initial guidesym value for identity orientation=    -20.27938102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.63496075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30449679     iterations=    18 aa     -1.35853        -1.00098         1.47891    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.63496075     iterations=    18 aa     -2.08529       -0.744583       -0.496377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27076614     iterations=    10 aa      1.01074        0.622717         2.46710    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.63496075     iterations=    13 aa    -0.403152         1.12466         2.05078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62030367     iterations=     9 aa     -1.24290       -0.936464       -0.741854    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73601325     iterations=    22 aa     -1.99083        -1.17104        -1.61905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79226800     iterations=     9 aa      1.59603        -1.27963        -1.31966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17904021     iterations=     9 aa    -0.742737E-01   -0.843898         1.52876    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66516646     iterations=     7 aa     -1.56439        0.809092        -1.39578    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27076614     iterations=     9 aa     -2.42157       -0.780763         1.06790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64886465     iterations=    15 aa      1.31118         2.70538       -0.572922    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.63496075     iterations=    12 aa     0.676440        0.696856        0.341404E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32623919     iterations=     7 aa    -0.690332        -1.41390       -0.691372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17204127     iterations=    13 aa    -0.262194        0.233433        -2.19566    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.63496075     iterations=    15 aa     -2.22103       -0.390301       -0.679524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21747057     iterations=    20 aa    -0.398305        0.896912       -0.840872    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62030367     iterations=     7 aa     -1.54717       -0.547480        -1.21514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23400655     iterations=     7 aa     0.884707         1.72385       -0.775768    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12967876     iterations=     9 aa     -1.07010        0.112570         1.49844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17904021     iterations=    11 aa    -0.105014       -0.832226         1.45799    
guidesymopt> BEST orientation guidesym value     -23.63496075     for aa     -2.294368585         1.037057606        -1.241351122     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1904203     RMS=    0.6968711030E-02
guidesymcheck> mean and sd:         0.0831240048        0.1610169497 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        0.6147486907        0.6147486907       -3.4915513768
      55        0.6985632705        0.6985632705       -3.5211557321
      58        0.7336083270        0.7336083270       -3.3718857269
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69587 E=     -122.1911624300 steps=  110 RMS= 0.60475E-02                               t=     4175.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69588 E=     -121.0501635775 steps=   59 RMS= 0.60204E-02                               t=     4175.5
guidesymcheck> mean and sd:         0.0828416781        0.1599498980 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        0.6147486907        0.9509288873       -3.4833280499
       6        0.6804943632        1.1389430686       -3.3942501064
      29        0.7336083270        1.0871905554       -3.4026799081
guidesymcheck> suggest replacing atom       29 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69589 E=     -121.8084764798 steps=   61 RMS= 0.77977E-02                               t=     4175.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69590 E=     -121.2507031319 steps=   58 RMS= 0.56456E-02                               t=     4175.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69591 E=    -121.205538727068     steps=   84 RMS= 0.74640E-02 Markov E=    -122.190420318413     t=     4175.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.4542337        -122.4305188    
 Qu      69592 E=    -122.454233724651     steps=   66 RMS= 0.76350E-02 Markov E=    -122.190420318413     t=     4175.6
guidesymopt> initial guidesym value for identity orientation=    -20.09770357    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11097451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24936332     iterations=     9 aa     -2.38090        -1.08310         1.14780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22675269     iterations=    15 aa     -1.88290        -2.04662         1.48907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10230514     iterations=     8 aa      1.79945         1.32078       -0.168307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22675269     iterations=     8 aa     -1.07357         1.89556       -0.342484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.42640564     iterations=     7 aa     -2.31771        -1.76428       -0.763173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05020832     iterations=     8 aa     -1.13509         1.56817        0.782091    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.87546669     iterations=    10 aa    -0.203585E-02    -2.31470        0.860794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.38447110     iterations=     8 aa     -1.92445       -0.928312        0.934232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78931595     iterations=     8 aa      1.70319        -1.02680        -1.17098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.38447110     iterations=    11 aa     0.592512        -1.09931        -1.36361    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.87546669     iterations=    13 aa      1.11375       -0.606817        -2.31110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.54438756     iterations=     8 aa     0.139804        -1.67036       -0.397921    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.87546669     iterations=    18 aa      1.02657        0.139458        -1.19173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.33568187     iterations=    11 aa     -2.13011         1.24964         1.84202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16195767     iterations=    10 aa    -0.503840        -2.28791       -0.953556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24936332     iterations=    21 aa     0.461416       -0.747741       -0.406267    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95166964     iterations=     9 aa      1.63132       -0.722693E-01   -0.504880E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.87546669     iterations=    15 aa     0.998399        0.213171        -1.05489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.43587762     iterations=    11 aa      1.12455         1.22385       -0.503663    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24936332     iterations=    13 aa     -2.27479        0.548871        0.582899    
guidesymopt> BEST orientation guidesym value     -22.87546669     for aa     0.9983992319        0.2131710885        -1.054885740     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4542337     RMS=    0.7635022206E-02
guidesymcheck> mean and sd:         0.1545549188        0.2638391726 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.1526272354        1.1526272354       -3.3970343673
      22        1.1641517754        1.1641517754       -3.8686750111
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69593 E=     -121.9548494196 steps=   85 RMS= 0.76414E-02                               t=     4175.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69594 E=     -121.9458414380 steps=   52 RMS= 0.67638E-02                               t=     4175.8
guidesymcheck> mean and sd:         0.1909371162        0.3697460371 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      53        1.3906445011        1.8199948781       -3.3667831793
      15        1.4248779922        2.2694390100       -3.6511771837
       9        1.4645793156        1.8619540759       -3.7179021719
       6        1.5280172225        1.6201306051       -3.0459241179
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
guidesymcheck> suggest replacing atom        9 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69595 E=     -121.7278979495 steps=   80 RMS= 0.73292E-02                               t=     4175.8
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
guidesymcheck> suggest replacing atom       15 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69596 E=     -121.1627108033 steps=   80 RMS= 0.79847E-02                               t=     4175.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69597 E=    -121.120321800070     steps=   78 RMS= 0.63684E-02 Markov E=    -122.454233724651     t=     4175.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69598 E=    -119.744565890579     steps=  107 RMS= 0.42952E-02 Markov E=    -122.454233724651     t=     4176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69599 E=    -121.916534408971     steps=   65 RMS= 0.71239E-02 Markov E=    -122.454233724651     t=     4176.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69600 E=    -120.601185925226     steps=   85 RMS= 0.62177E-02 Markov E=    -122.454233724651     t=     4176.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69601 E=    -122.455656322039     steps=   56 RMS= 0.63818E-02 Markov E=    -122.454233724651     t=     4176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69602 E=    -122.456044872088     steps=   52 RMS= 0.47544E-02 Markov E=    -122.455656322039     t=     4176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69603 E=    -122.276599596363     steps=   48 RMS= 0.65845E-02 Markov E=    -122.456044872088     t=     4176.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69604 E=    -121.296918428465     steps=   59 RMS= 0.66009E-02 Markov E=    -122.456044872088     t=     4176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69605 E=    -122.455454653644     steps=   77 RMS= 0.73158E-02 Markov E=    -122.456044872088     t=     4176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69606 E=    -122.455484493711     steps=   53 RMS= 0.73833E-02 Markov E=    -122.455454653644     t=     4176.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69607 E=    -121.643816294588     steps=   70 RMS= 0.64688E-02 Markov E=    -122.455484493711     t=     4176.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69608 E=    -121.204574898855     steps=   86 RMS= 0.69003E-02 Markov E=    -122.455484493711     t=     4176.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69609 E=    -121.472294315385     steps=  126 RMS= 0.64676E-02 Markov E=    -122.455484493711     t=     4176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69610 E=    -121.391710714704     steps=   62 RMS= 0.66625E-02 Markov E=    -122.455484493711     t=     4176.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69611 E=    -121.892604245876     steps=  104 RMS= 0.75460E-02 Markov E=    -122.455484493711     t=     4176.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69612 E=    -122.455192776193     steps=   91 RMS= 0.69944E-02 Markov E=    -122.455484493711     t=     4176.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69613 E=    -121.928987578150     steps=   68 RMS= 0.79624E-02 Markov E=    -122.455192776193     t=     4176.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69614 E=    -122.056361693267     steps=   51 RMS= 0.73291E-02 Markov E=    -122.455192776193     t=     4176.6
guidesymopt> initial guidesym value for identity orientation=    -20.19551622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22338371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78246868     iterations=    13 aa     0.366418       -0.145996         1.91905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31269996     iterations=     8 aa      2.31098        0.289434       -0.707099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29365700     iterations=    11 aa    -0.627719         2.23140       -0.451768    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.31269996     iterations=     9 aa     -1.00038       -0.321264E-01    -1.40266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82424274     iterations=    19 aa    -0.754860       -0.125649        -2.85617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22338371     iterations=     7 aa      2.36067        -2.02437       -0.131490E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88986425     iterations=    16 aa      1.53474       -0.212378        -1.46418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19894565     iterations=    13 aa    -0.140762        0.456683        -3.08891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25436780     iterations=     8 aa    -0.290566         1.85690        0.110288    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.92597257     iterations=    16 aa     0.506732        0.824250        0.430811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77368950     iterations=    13 aa      1.40658        -1.33031        0.757794    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33382114     iterations=    10 aa      1.38396        0.798227        -3.03787    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21352715     iterations=     8 aa     -1.85953        0.704004         1.80772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33873913     iterations=     7 aa     0.133174        -2.03061        -1.75370    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72022031     iterations=     8 aa     -1.75604        -1.26413        -1.27639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33873913     iterations=    11 aa     -1.48640       -0.432542        0.897316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22338371     iterations=     9 aa      2.08013         2.34173        0.495093E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12983555     iterations=     9 aa     0.189079         1.31881        -1.88829    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29365700     iterations=    11 aa     -2.04151        -2.08770         1.34367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09680162     iterations=    12 aa    -0.809771        0.910618        0.135151    
guidesymopt> BEST orientation guidesym value     -22.92597257     for aa     0.5067318700        0.8242503443        0.4308110110     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0563617     RMS=    0.7329123920E-02
guidesymcheck> mean and sd:         0.1626566694        0.2851012035 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.0952897756        1.0952897756       -3.8352355596
       6        1.1812583967        1.1812583967       -2.9195472255
guidesymcheck> suggest replacing atom        6 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69615 E=     -121.6865644967 steps=   64 RMS= 0.75335E-02                               t=     4176.7
guidesymcheck> suggest replacing atom       22 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69616 E=     -121.5507925349 steps=   63 RMS= 0.77691E-02                               t=     4176.7
guidesymcheck> mean and sd:         0.1873931092        0.3579838040 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.4157123073        1.8195341703       -3.5130860079
      15        1.4514727874        2.2519695923       -3.3790880951
       9        1.5215055427        1.8328887769       -2.9983886075
guidesymcheck> suggest replacing atom        9 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69617 E=     -122.0559805307 steps=   59 RMS= 0.63811E-02                               t=     4176.7
guidesymcheck> suggest replacing atom       53 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69618 E=     -121.0673731051 steps=   56 RMS= 0.69329E-02                               t=     4176.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69619 E=    -120.650420038969     steps=   84 RMS= 0.54562E-02 Markov E=    -122.056361693267     t=     4176.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69620 E=    -122.456000930817     steps=  100 RMS= 0.56659E-02 Markov E=    -122.056361693267     t=     4176.9
guidesymopt> initial guidesym value for identity orientation=    -20.07364000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08780869    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.12600067     iterations=    17 aa    -0.111091        -2.11292        -1.87699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93052111     iterations=     7 aa     0.784892         1.80433         1.69817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03175975     iterations=    10 aa      2.40626       -0.482909        -2.33524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68741946     iterations=    14 aa    -0.316523         2.59024        0.296205E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.86483337     iterations=     7 aa     -1.81601         2.21663        -1.50211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03175975     iterations=     7 aa      1.50375       -0.954219         1.57546    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93052111     iterations=    27 aa      1.00055         1.59262         1.50120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24034217     iterations=    19 aa      1.00813        0.564581         2.41697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09371769     iterations=    13 aa    -0.941129       -0.194459        -1.08893    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97436956     iterations=    11 aa      1.46049        -2.66935       -0.449456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08780869     iterations=     8 aa    -0.218043E-01    0.180602E-02     2.13903    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88474332     iterations=    10 aa      1.26521        0.190592         2.28784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09371769     iterations=    13 aa      2.40732       -0.358172       -0.960546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.59519267     iterations=     7 aa      1.30310        -1.61070       -0.855108    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.86483337     iterations=    18 aa    -0.284810         1.11536         1.87724    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.86483337     iterations=    17 aa      1.12265       -0.440933        -2.10004    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.86483337     iterations=    11 aa     -2.28633       -0.152250       -0.796618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24034217     iterations=    13 aa     0.398205       -0.783140       -0.553073    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.86483337     iterations=    21 aa      1.11468       -0.614470        -2.32182    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97436956     iterations=    11 aa      1.19308        -2.83008       -0.461694    
guidesymopt> BEST orientation guidesym value     -22.86483337     for aa    -0.2848099254         1.115362386         1.877239640     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4560009     RMS=    0.5665948598E-02
guidesymcheck> mean and sd:         0.1539239199        0.2606126842 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.1543090285        1.1543090285       -3.8647653796
      12        1.1555343337        1.1555343337       -3.4185706656
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69621 E=     -121.9465941567 steps=   48 RMS= 0.72280E-02                               t=     4176.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69622 E=     -121.9550788794 steps=   85 RMS= 0.72229E-02                               t=     4177.0
guidesymcheck> mean and sd:         0.1888201008        0.3615059463 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      53        1.3407565629        1.7621954807       -3.8378956928
      15        1.4030443480        2.1875563423       -3.4614023506
       9        1.4349745576        1.8159814455       -3.2882856878
       6        1.4900870476        1.5731291231       -2.5159013610
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
guidesymcheck> suggest replacing atom        9 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69623 E=     -121.7266359904 steps=   60 RMS= 0.77718E-02                               t=     4177.0
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
guidesymcheck> suggest replacing atom       15 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69624 E=     -121.1636692617 steps=   71 RMS= 0.52748E-02                               t=     4177.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69625 E=    -120.346018409177     steps=   61 RMS= 0.59453E-02 Markov E=    -122.456000930817     t=     4177.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69626 E=    -120.428229124990     steps=  138 RMS= 0.79233E-02 Markov E=    -122.456000930817     t=     4177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69627 E=    -122.161505080665     steps=   85 RMS= 0.68553E-02 Markov E=    -122.456000930817     t=     4177.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69628 E=    -122.162447975543     steps=   69 RMS= 0.70233E-02 Markov E=    -122.456000930817     t=     4177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69629 E=    -122.455805006411     steps=   58 RMS= 0.66057E-02 Markov E=    -122.456000930817     t=     4177.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69630 E=    -121.854626500987     steps=   56 RMS= 0.75980E-02 Markov E=    -122.455805006411     t=     4177.3
guidesymopt> initial guidesym value for identity orientation=    -19.97922462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.83706160    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.83706160     iterations=    11 aa     0.942690        -1.30278        -3.02444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83037507     iterations=    12 aa    -0.881324E-01    -1.01584       -0.922438    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18519700     iterations=    10 aa    -0.151225        -1.14619        -1.73656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99747555     iterations=    21 aa    -0.458940        0.848198       -0.296482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72676206     iterations=    15 aa     -1.00837        0.746995        0.682306E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97153986     iterations=    18 aa    -0.704666       -0.579161       -0.191431    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.53876166     iterations=    14 aa      3.01298        0.238161       -0.859174    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97153986     iterations=    16 aa     -1.02663        0.893791E-01    -1.61916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97153986     iterations=    10 aa      1.97151         1.08330       -0.313308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97153986     iterations=    18 aa      2.35190        0.120593       -0.777191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06930913     iterations=     5 aa     -1.37497        -1.07037        -1.38087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01252929     iterations=    11 aa     -1.39392        0.513949       -0.121412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97153986     iterations=    13 aa      2.18181        -1.61487        -1.31551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55848796     iterations=    11 aa    -0.844217        -1.76083       -0.721929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99747555     iterations=    10 aa    -0.799815        0.556999        0.563046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.49766525     iterations=     9 aa     0.184855         1.65138        -2.45461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97153986     iterations=    17 aa     -1.03538        0.716595        -2.53271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99747555     iterations=    11 aa     -1.16675       -0.369964         2.20738    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99747555     iterations=    11 aa     0.552630         1.04923        -2.06994    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89600289     iterations=     8 aa      2.04531        0.935760        -1.53993    
guidesymopt> BEST orientation guidesym value     -22.83706160     for aa     0.9426902159        -1.302779230        -3.024438393     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8546265     RMS=    0.7597983017E-02
guidesymcheck> mean and sd:         0.1433419902        0.2331557385 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.2046551724        1.2046551724       -3.1486809284
guidesymcheck> mean and sd:         0.1773110608        0.3450085657 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       6        1.3441100096        1.5989240444       -3.4460255994
      15        1.4009170457        2.2260235145       -3.7490455844
       9        1.8080472781        2.4198830809       -3.5574196937
guidesymcheck> suggest replacing atom        9 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69631 E=     -121.0124923764 steps=   54 RMS= 0.60983E-02                               t=     4177.4
guidesymcheck> suggest replacing atom        6 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69632 E=     -120.8778117596 steps=   51 RMS= 0.66036E-02                               t=     4177.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69633 E=    -120.981263533126     steps=   84 RMS= 0.62672E-02 Markov E=    -121.854626500987     t=     4177.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69634 E=    -120.553460215125     steps=  122 RMS= 0.65064E-02 Markov E=    -121.854626500987     t=     4177.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69635 E=    -122.455339572367     steps=   74 RMS= 0.76596E-02 Markov E=    -121.854626500987     t=     4177.6
guidesymopt> initial guidesym value for identity orientation=    -19.95787832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99112892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83925017     iterations=     7 aa    -0.271220       -0.186979        0.525794    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.86229002     iterations=    22 aa     -1.99329       -0.931172       -0.394737    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.86229002     iterations=     7 aa     -1.05559        -1.91970        0.322129    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80123171     iterations=    13 aa    -0.288596E-01     1.35217        -1.56946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65026848     iterations=     8 aa     -1.22824        0.714083         1.66192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47366133     iterations=     8 aa    -0.953665        -1.27093        0.875855    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.30968116     iterations=     7 aa     0.267049        -1.41130        -2.10321    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.86229002     iterations=     9 aa     -2.32248        0.890170        -1.19534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05883803     iterations=    13 aa     -1.19560       -0.350033         2.17757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.47366133     iterations=     8 aa    -0.950093        -1.27458        0.880788    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83156205     iterations=    22 aa     -2.54913        -1.73437         1.32288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02773120     iterations=    19 aa     -1.06390        0.276913        -1.93372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48604316     iterations=     9 aa      2.88391       -0.362105E-01    0.684485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86164576     iterations=     7 aa     0.218237         1.45312        -1.47858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89417109     iterations=    12 aa     0.357458         2.40195        0.885111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83925017     iterations=     7 aa      1.38787        -2.72540       -0.497947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17174785     iterations=    14 aa     0.900305       -0.113168         1.27659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86164576     iterations=    25 aa     0.613202         1.46222        -1.86908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98722004     iterations=    15 aa    -0.486201        -2.10930         2.37341    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.86229002     iterations=     7 aa     0.320744        0.948865        0.844736    
guidesymopt> BEST orientation guidesym value     -22.86229002     for aa     0.3207439270        0.9488651528        0.8447357011     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4553396     RMS=    0.7659614744E-02
guidesymcheck> mean and sd:         0.1554108794        0.2635973280 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.1149629988        1.1149629988       -3.4120566788
      22        1.1671741018        1.1671741018       -3.8661294515
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69636 E=     -121.9541649761 steps=   82 RMS= 0.68419E-02                               t=     4177.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69637 E=     -121.9456028395 steps=   52 RMS= 0.71671E-02                               t=     4177.7
guidesymcheck> mean and sd:         0.1923111603        0.3724948318 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      53        1.3943924943        1.8175479989       -3.3656788765
      15        1.4285483373        2.2719577819       -3.6513740213
       9        1.4493108031        1.8414130049       -3.7148621620
       6        1.5859919757        1.6822164421       -3.0450158600
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
guidesymcheck> suggest replacing atom        9 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69638 E=     -121.7279667261 steps=   68 RMS= 0.69661E-02                               t=     4177.7
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
guidesymcheck> suggest replacing atom       15 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69639 E=     -121.1619849328 steps=   75 RMS= 0.70265E-02                               t=     4177.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69640 E=    -121.162807416242     steps=   80 RMS= 0.75431E-02 Markov E=    -122.455339572367     t=     4177.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69641 E=    -122.308233282824     steps=   78 RMS= 0.79586E-02 Markov E=    -122.455339572367     t=     4177.8
guidesymopt> initial guidesym value for identity orientation=    -19.75213423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.38662414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55132799     iterations=     8 aa      2.35737        -1.68585       -0.389290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.45437898     iterations=    22 aa     0.345627       -0.103058        0.802904    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80874007     iterations=    18 aa    -0.194874E-01    0.378605E-01     1.10863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59501388     iterations=     7 aa     -2.27432        0.423625         1.64361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.48173249     iterations=     8 aa     -1.15863       -0.745828        0.504305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70970962     iterations=    11 aa     -1.44299        0.522587       -0.569084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03459275     iterations=    11 aa    -0.963349        -1.14707         2.93633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81402815     iterations=     7 aa    -0.213050E-01    -2.34882        0.262745    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59501388     iterations=     8 aa     -1.77478         1.10124         1.24063    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.38662414     iterations=    11 aa      2.14292        -1.86313         1.48196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70970962     iterations=     9 aa     -1.38669        0.708772       -0.766873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83327187     iterations=     8 aa    -0.371964         1.24533        -1.17773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.70970962     iterations=    14 aa    -0.844400        -1.55633         1.65007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.29812032     iterations=    10 aa     0.584076        -1.16264        -1.55644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86903713     iterations=    10 aa    -0.904553        0.624010        -2.06560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.38846513     iterations=     5 aa      1.17033         1.99909        -1.75334    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.38662414     iterations=     7 aa    -0.974755        -1.97385        0.365814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99748690     iterations=    12 aa     -1.95398         1.11845        0.280565    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86903713     iterations=     9 aa      2.24370       -0.964200       -0.935449    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.38662414     iterations=    13 aa      2.82236        -1.29879         1.52609    
guidesymopt> BEST orientation guidesym value     -22.38662414     for aa      2.822358921        -1.298792500         1.526085381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3082333     RMS=    0.7958551199E-02
guidesymcheck> mean and sd:         0.2375413757        0.4191149845 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.6163384482        1.6163384482       -3.0791082670
      13        1.6682251499        1.6682251499       -2.3959523231
guidesymcheck> suggest replacing atom       13 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69642 E=     -122.2871189571 steps=   47 RMS= 0.74886E-02                               t=     4177.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69643 E=     -121.7626434964 steps=  109 RMS= 0.79186E-02                               t=     4178.0
guidesymcheck> mean and sd:         0.1977898950        0.3189334858 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        1.1791603196        1.2522542315       -2.8049750532
      22        1.2370946741        2.4065285664       -3.7600615693
      63        1.2672860267        2.4595338049       -3.3600542428
guidesymcheck> suggest replacing atom       63 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69644 E=     -121.6163199717 steps=   79 RMS= 0.79311E-02                               t=     4178.0
guidesymcheck> suggest replacing atom       56 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69645 E=     -121.3659517106 steps=   51 RMS= 0.61972E-02                               t=     4178.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69646 E=    -121.029662412574     steps=  143 RMS= 0.66222E-02 Markov E=    -122.308233282824     t=     4178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69647 E=    -122.308257389104     steps=   68 RMS= 0.76842E-02 Markov E=    -122.308233282824     t=     4178.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69648 E=    -121.488995201596     steps=   70 RMS= 0.76204E-02 Markov E=    -122.308257389104     t=     4178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69649 E=    -122.074272277842     steps=   95 RMS= 0.72563E-02 Markov E=    -122.308257389104     t=     4178.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69650 E=    -120.851686730228     steps=   66 RMS= 0.63414E-02 Markov E=    -122.308257389104     t=     4178.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69651 E=    -121.610212185589     steps=  177 RMS= 0.42834E-02 Markov E=    -122.308257389104     t=     4178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69652 E=    -122.016485995699     steps=   64 RMS= 0.74079E-02 Markov E=    -122.308257389104     t=     4178.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69653 E=    -122.308457170932     steps=   66 RMS= 0.73545E-02 Markov E=    -122.308257389104     t=     4178.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69654 E=    -122.128890939311     steps=   76 RMS= 0.70708E-02 Markov E=    -122.308457170932     t=     4178.5
guidesymopt> initial guidesym value for identity orientation=    -19.82701372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.11704526    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.11704526     iterations=    14 aa     0.658654        0.704510        0.849515E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27910317     iterations=     9 aa    -0.516612       -0.760421        0.233087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90582270     iterations=    12 aa      2.36287         1.40045        0.564082E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96197865     iterations=    11 aa     -1.11447         1.41745        -1.34833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03757428     iterations=     9 aa      1.81844        -1.00059        0.292698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03254434     iterations=    10 aa    -0.726663        0.562469        0.303962E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71607084     iterations=    11 aa     0.168687       -0.357050       -0.878968    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.11704526     iterations=    22 aa      1.86896        -2.03089         1.44352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97188361     iterations=     8 aa     0.880542       -0.166305         1.16937    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.11704526     iterations=    19 aa     0.962543        -1.20846        -2.93783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91467311     iterations=    16 aa     -1.11874       -0.407599        -2.93157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82105259     iterations=     8 aa     0.626886         1.49843       -0.569134    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90582270     iterations=    15 aa    -0.358511        0.373142        -2.43512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86089391     iterations=    22 aa     -1.15614        -1.27887         1.87820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77624552     iterations=    11 aa     0.876355         2.35368         1.24994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82105259     iterations=     9 aa     -1.79554       -0.618936        -1.81996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91467311     iterations=    12 aa      1.07292        0.263273         2.70033    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.11704526     iterations=    10 aa     -1.64862        -1.42373       -0.690148E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97188361     iterations=    10 aa     0.899055       -0.118205         1.27337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.53212272     iterations=    10 aa     -1.90264       -0.679477        0.572094    
guidesymopt> BEST orientation guidesym value     -23.11704526     for aa      1.868964494        -2.030888519         1.443519673     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1288909     RMS=    0.7070823598E-02
guidesymcheck> mean and sd:         0.1730243243        0.4502877990 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        2.1353221383        2.1353221383       -3.3007720033
      39        2.5379405884        2.5379405884       -2.9523598612
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69655 E=     -122.3852785178 steps=   90 RMS= 0.65223E-02                               t=     4178.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69656 E=     -121.7154194007 steps=   54 RMS= 0.77477E-02                               t=     4178.6
guidesymcheck> mean and sd:         0.1676131918        0.4200493291 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.9604823134        2.2046028427       -2.9163940030
       6        2.3048204505        2.4117568826       -2.9283779907
guidesymcheck> suggest replacing atom        6 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69657 E=     -121.9260702948 steps=   85 RMS= 0.59919E-02                               t=     4178.7
guidesymcheck> suggest replacing atom       58 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69658 E=     -121.6329206945 steps=   39 RMS= 0.77297E-02                               t=     4178.7
guidesymcheck> new minimum improves the energy from     -122.1288909     to     -122.3852785    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69659 E=    -122.455574566743     steps=  152 RMS= 0.79962E-02 Markov E=    -122.385278517774     t=     4178.8
guidesymopt> initial guidesym value for identity orientation=    -19.76474477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.77894468    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10012676     iterations=    11 aa      1.54568         1.58497       -0.123513E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57641782     iterations=     9 aa     0.585580         2.58764         1.41334    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.10012676     iterations=    26 aa      2.23239        0.513625       -0.630862    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.10012676     iterations=    26 aa    -0.123654E-02    -1.01727         1.40157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60110440     iterations=    10 aa      2.43118       -0.205222         1.73500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.50850558     iterations=    11 aa     0.385040        -1.28885        -1.84764    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.69140161     iterations=    16 aa     -1.28678        -1.75727        0.180120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02772024     iterations=    10 aa      1.17008        0.890151        -2.92484    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.69140161     iterations=    15 aa      1.17223        -2.27227         1.28405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02772024     iterations=     8 aa     0.900064        -2.04434       -0.340984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92122500     iterations=    11 aa      2.15716         1.65970        -1.08080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57880317     iterations=    10 aa     -2.01726         1.21731       -0.260822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80635743     iterations=    24 aa     0.482461        -1.49702        0.569320    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.69140161     iterations=    14 aa    -0.454130         1.12304         2.12228    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.69140161     iterations=    12 aa     0.338778        0.940428        0.815637    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.69140161     iterations=    11 aa     -1.83810        -1.17676       -0.241258    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.69140161     iterations=    11 aa     -2.24138       -0.327288       -0.708338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.34769618     iterations=    14 aa     -1.98124       -0.848239         1.52190    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80635743     iterations=    12 aa     -1.88196        0.673643         1.86363    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.69140161     iterations=    11 aa     -2.34882        0.375153        -1.01080    
guidesymopt> BEST orientation guidesym value     -22.69140161     for aa     -1.286783186        -1.757266318        0.1801197040     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -122.4555746     RMS=    0.7996207008E-02
guidesymcheck> mean and sd:         0.1814212597        0.3534744943 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.3615023763        1.3615023763       -3.1464913894
       6        1.9849805176        1.9849805176       -2.9762542755
guidesymcheck> suggest replacing atom        6 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69660 E=     -122.6805979899 steps=   59 RMS= 0.72098E-02                               t=     4178.8
guidesymcheck> suggest replacing atom       63 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69661 E=     -121.8175656067 steps=   49 RMS= 0.71514E-02                               t=     4178.9
guidesymcheck> mean and sd:         0.1552408832        0.2651214375 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        0.9894571279        1.9789142558       -3.5103961329
      26        1.0759645150        1.1878059336       -3.4503389916
       6        1.2688456132        3.2538261308       -3.0196686284
guidesymcheck> suggest replacing atom        6 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69662 E=     -122.0457280200 steps=   45 RMS= 0.78337E-02                               t=     4178.9
guidesymcheck> suggest replacing atom       56 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69663 E=     -122.4552466207 steps=   35 RMS= 0.67012E-02                               t=     4178.9
guidesymcheck> new minimum improves the energy from     -122.4555746     to     -122.6805980    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69664 E=    -121.973602997356     steps=   77 RMS= 0.50256E-02 Markov E=    -122.680597989881     t=     4178.9
guidesymopt> initial guidesym value for identity orientation=    -19.94550664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.29728393    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93341891     iterations=    12 aa     0.391031       -0.652827        0.318334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16597910     iterations=    14 aa    -0.824736        0.633553        0.352681    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.29728393     iterations=    18 aa      2.43049        -1.65803         1.51396    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19654744     iterations=    11 aa      2.22296        -1.14069        -1.17666    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93158207     iterations=    13 aa     0.493297E-01     1.60818       -0.954766E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.29728393     iterations=    15 aa     -2.10002       -0.733943       -0.511146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16597910     iterations=    10 aa     -2.54518        -1.43826        -1.62654    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05796564     iterations=    19 aa    -0.216279         2.06937        -2.11618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19654744     iterations=    12 aa     0.737077E-01    -1.10464         1.76098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.54830009     iterations=     9 aa    -0.650513       -0.132499         2.96042    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.29728393     iterations=     8 aa     -2.35899        0.410213        -1.02836    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.29728393     iterations=    35 aa      1.08444       -0.880181E-01    -1.59223    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.29728393     iterations=    10 aa      1.11464       -0.327459        -1.95511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05796564     iterations=    10 aa     0.810337         1.73457         1.70641    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.29728393     iterations=    18 aa     0.349779        0.927080        0.770722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93341891     iterations=    10 aa     0.860975       -0.201363         1.83087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07117841     iterations=    12 aa      1.53285       -0.367694         1.88774    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.29728393     iterations=     9 aa     -2.26825         1.21042        -1.28896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19654744     iterations=    12 aa      2.19574        0.438631       -0.529767    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.29728393     iterations=    17 aa     0.912825        -1.37702        -3.09158    
guidesymopt> BEST orientation guidesym value     -24.29728393     for aa     -2.358993937        0.4102128925        -1.028355597     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.6805980     RMS=    0.5025648295E-02
guidesymcheck> mean and sd:         0.0454248199        0.1683805982 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      53        0.7464554200        0.7464554200       -3.9573319141
      22        0.7992092138        0.7992092138       -3.0134459133
      55        0.8592100557        0.8592100557       -3.5508588742
guidesymcheck> suggest replacing atom       55 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69665 E=     -122.6807426426 steps=   26 RMS= 0.63584E-02                               t=     4179.0
guidesymcheck> suggest replacing atom       53 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69666 E=     -121.4302194020 steps=   77 RMS= 0.53829E-02                               t=     4179.0
guidesymcheck> mean and sd:         0.0462854918        0.1726253101 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.7464554200        1.5456646338       -3.1635294616
      13        0.7992092138        0.8005775017       -2.5536141318
      55        0.9142930586        1.7735031143       -3.5508137855
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69667 E=     -121.9600129078 steps=   46 RMS= 0.59472E-02                               t=     4179.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69668 E=     -122.4554766317 steps=   43 RMS= 0.57917E-02                               t=     4179.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69669 E=    -119.830595443156     steps=   65 RMS= 0.73394E-02 Markov E=    -122.680597989881     t=     4179.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69670 E=    -121.981689166911     steps=  115 RMS= 0.68254E-02 Markov E=    -122.680597989881     t=     4179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69671 E=    -122.678777922352     steps=   74 RMS= 0.70804E-02 Markov E=    -122.680597989881     t=     4179.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69672 E=    -122.681248763526     steps=   54 RMS= 0.36944E-02 Markov E=    -122.678777922352     t=     4179.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69673 E=    -122.680255867594     steps=   59 RMS= 0.69580E-02 Markov E=    -122.681248763526     t=     4179.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69674 E=    -120.295365795276     steps=  144 RMS= 0.79422E-02 Markov E=    -122.680255867594     t=     4179.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69675 E=    -119.890541764248     steps=  130 RMS= 0.51310E-02 Markov E=    -122.680255867594     t=     4179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69676 E=    -122.680559634812     steps=   47 RMS= 0.79595E-02 Markov E=    -122.680255867594     t=     4179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69677 E=    -122.680897674119     steps=   52 RMS= 0.56935E-02 Markov E=    -122.680559634812     t=     4179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69678 E=    -122.680186203483     steps=   44 RMS= 0.72674E-02 Markov E=    -122.680897674119     t=     4179.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69679 E=    -121.920727258823     steps=   58 RMS= 0.49825E-02 Markov E=    -122.680186203483     t=     4179.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69680 E=    -122.679736229218     steps=   61 RMS= 0.72389E-02 Markov E=    -122.680186203483     t=     4179.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69681 E=    -122.681051798326     steps=   58 RMS= 0.53305E-02 Markov E=    -122.679736229218     t=     4179.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69682 E=    -120.636045942197     steps=   70 RMS= 0.67944E-02 Markov E=    -122.681051798326     t=     4179.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69683 E=    -122.364182425691     steps=   69 RMS= 0.74624E-02 Markov E=    -122.681051798326     t=     4179.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69684 E=    -122.681236523092     steps=   61 RMS= 0.37739E-02 Markov E=    -122.681051798326     t=     4179.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69685 E=    -122.680714294262     steps=   69 RMS= 0.66912E-02 Markov E=    -122.681236523092     t=     4179.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69686 E=    -122.680785450704     steps=   78 RMS= 0.65279E-02 Markov E=    -122.680714294262     t=     4179.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69687 E=    -122.093801858816     steps=   54 RMS= 0.74976E-02 Markov E=    -122.680785450704     t=     4179.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69688 E=    -122.680682735634     steps=   52 RMS= 0.62944E-02 Markov E=    -122.680785450704     t=     4179.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69689 E=    -120.738329625029     steps=   88 RMS= 0.52563E-02 Markov E=    -122.680682735634     t=     4180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69690 E=    -122.680656597148     steps=   46 RMS= 0.72015E-02 Markov E=    -122.680682735634     t=     4180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69691 E=    -122.679750306204     steps=   49 RMS= 0.76700E-02 Markov E=    -122.680656597148     t=     4180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69692 E=    -121.924774931617     steps=   52 RMS= 0.74765E-02 Markov E=    -122.679750306204     t=     4180.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69693 E=    -121.851949006426     steps=   82 RMS= 0.79958E-02 Markov E=    -122.679750306204     t=     4180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69694 E=    -122.681091313690     steps=   62 RMS= 0.45618E-02 Markov E=    -122.679750306204     t=     4180.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69695 E=    -122.681201677426     steps=   59 RMS= 0.75370E-02 Markov E=    -122.681091313690     t=     4180.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69696 E=    -122.680519518469     steps=   48 RMS= 0.72526E-02 Markov E=    -122.681201677426     t=     4180.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69697 E=    -122.679879418919     steps=  142 RMS= 0.72454E-02 Markov E=    -122.680519518469     t=     4180.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69698 E=    -121.605267282694     steps=   65 RMS= 0.72364E-02 Markov E=    -122.679879418919     t=     4180.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69699 E=    -122.680752329378     steps=   65 RMS= 0.73864E-02 Markov E=    -122.679879418919     t=     4180.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69700 E=    -122.680617703304     steps=   51 RMS= 0.72158E-02 Markov E=    -122.680752329378     t=     4180.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69701 E=    -122.680747215923     steps=   74 RMS= 0.71491E-02 Markov E=    -122.680617703304     t=     4180.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69702 E=    -121.568729090396     steps=  162 RMS= 0.57066E-02 Markov E=    -122.680747215923     t=     4180.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69703 E=    -120.571357386314     steps=   73 RMS= 0.72371E-02 Markov E=    -122.680747215923     t=     4180.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69704 E=    -122.350974453532     steps=   57 RMS= 0.47721E-02 Markov E=    -122.680747215923     t=     4180.6
guidesymopt> initial guidesym value for identity orientation=    -19.92706435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.78882967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95158804     iterations=    15 aa     0.231150E-01    0.514159E-01   -0.223506    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.78882967     iterations=    15 aa    -0.575686        -2.16716        0.570997    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97196001     iterations=    10 aa      1.03569        0.198234         2.60259    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.48290285     iterations=     6 aa     0.569686         1.86585         2.31492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94367779     iterations=    11 aa     -1.55987       -0.909743        -1.46254    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78655223     iterations=     8 aa     -1.32704        0.481236       -0.125670    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.78882967     iterations=    15 aa    -0.726992         1.08000         2.45087    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25886007     iterations=    22 aa      1.00238        0.412053         2.22394    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94367779     iterations=    11 aa    -0.812827E-01    -1.58564        0.371138E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12878552     iterations=    15 aa     -1.10027        0.239701         1.14295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96170596     iterations=    18 aa    -0.994445E-02    0.827157        -3.46521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95158804     iterations=    11 aa    -0.329736E-01    0.545385E-01     1.70851    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25886007     iterations=    12 aa    -0.126765       -0.961753        -1.65698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76218980     iterations=    11 aa      1.57582       -0.686319        0.163937    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25886007     iterations=    24 aa     0.997258        0.283669         2.02159    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25886007     iterations=    18 aa     0.327078       -0.809019       -0.701222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25886007     iterations=    22 aa     0.187179       -0.875521        -1.02521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12878552     iterations=    17 aa      2.26369        0.516617E-01     1.01335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94172657     iterations=     8 aa     0.227367       -0.894739       -0.180000    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12878552     iterations=    10 aa     0.641259         1.17821        -2.15538    
guidesymopt> BEST orientation guidesym value     -23.78882967     for aa    -0.5756863015        -2.167161771        0.5709968102     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3509745     RMS=    0.4772087641E-02
guidesymcheck> mean and sd:         0.1032386577        0.2839495717 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.2805540261        1.2805540261       -3.9524006099
      53        1.4226264295        1.4226264295       -3.9495681939
guidesymcheck> suggest replacing atom       53 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69705 E=     -122.3510428513 steps=   23 RMS= 0.42044E-02                               t=     4180.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69706 E=     -120.1941238265 steps=   56 RMS= 0.55398E-02                               t=     4180.7
guidesymcheck> mean and sd:         0.0940176145        0.2457644709 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.9165967300        1.5796347819       -2.2126589086
      55        0.9323849653        1.8290263551       -3.1357975374
      53        1.1606933827        2.5833198122       -4.0101371360
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69707 E=     -121.4855221403 steps=   36 RMS= 0.54115E-02                               t=     4180.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69708 E=     -122.1341926705 steps=   50 RMS= 0.72097E-02                               t=     4180.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69709 E=    -122.134386217864     steps=   73 RMS= 0.78095E-02 Markov E=    -122.350974453532     t=     4180.8
guidesymopt> initial guidesym value for identity orientation=    -19.84285627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.71131211    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22582858     iterations=     9 aa     0.737404       -0.492112        0.441006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64274088     iterations=     7 aa      1.40216        -1.23652        -1.34029    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.71131211     iterations=    10 aa     -1.37357        -1.71292        0.136326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76210268     iterations=    11 aa     -1.32663         1.66735        0.664598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14440839     iterations=     9 aa     -1.19966       -0.467803         2.13126    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84647040     iterations=     8 aa     0.617838        0.716064        -2.33221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90667368     iterations=    10 aa      2.57633       -0.794132       -0.421734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91975758     iterations=    12 aa     0.184812         1.50043       -0.763020E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62361709     iterations=     9 aa    -0.599044         1.89780         1.06884    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.71131211     iterations=    16 aa     0.990993        0.170101        -1.11106    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.71131211     iterations=    15 aa      1.02295        0.760288E-01    -1.28549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79824153     iterations=     8 aa      1.24108        -1.42576        0.962596    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.71131211     iterations=     9 aa     0.630660        0.710481        0.131315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72821755     iterations=     9 aa    -0.521333        -1.25060        0.745257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22582858     iterations=     9 aa    -0.861038         2.12375       -0.380593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14440839     iterations=    18 aa    -0.770728E-01     1.09752        -1.22740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22582858     iterations=    15 aa     -1.78709        -2.40219         1.38329    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.71131211     iterations=     8 aa    -0.997453        -1.97987        0.369485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14440839     iterations=    17 aa     0.995774         1.08619        -2.61347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90667368     iterations=    12 aa    -0.274189E-01   -0.656975         2.31936    
guidesymopt> BEST orientation guidesym value     -23.71131211     for aa    -0.9974534484        -1.979870618        0.3694849458     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1343862     RMS=    0.7809482979E-02
guidesymcheck> mean and sd:         0.1015002778        0.2687505286 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.9677852805        0.9677852805       -3.5292326491
      63        1.0945856909        1.0945856909       -3.0917015807
      26        1.1331892375        1.1331892375       -3.5222323258
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69710 E=     -121.3555005330 steps=   80 RMS= 0.68500E-02                               t=     4180.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69711 E=     -121.2234314487 steps=   85 RMS= 0.67247E-02                               t=     4180.9
guidesymcheck> mean and sd:         0.1059033822        0.2842461996 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      63        0.9677852805        2.0623709714       -3.6686833223
      22        1.1081661589        2.0759514394       -3.5786255113
       6        1.3006349790        1.3398895703       -3.0617368554
guidesymcheck> suggest replacing atom        6 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69712 E=     -119.8374466745 steps=   65 RMS= 0.76322E-02                               t=     4180.9
guidesymcheck> suggest replacing atom       63 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69713 E=     -122.1351264558 steps=   26 RMS= 0.42546E-02                               t=     4181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69714 E=    -119.630403458658     steps=  123 RMS= 0.62025E-02 Markov E=    -122.134386217864     t=     4181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69715 E=    -121.809863539890     steps=   56 RMS= 0.46828E-02 Markov E=    -122.134386217864     t=     4181.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69716 E=    -122.134628250002     steps=   55 RMS= 0.72856E-02 Markov E=    -122.134386217864     t=     4181.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69717 E=    -122.680503801409     steps=   61 RMS= 0.73454E-02 Markov E=    -122.134628250002     t=     4181.1
guidesymopt> initial guidesym value for identity orientation=    -19.99603502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.30323432    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99020623     iterations=     9 aa    -0.101794         1.82889       -0.166298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.57461486     iterations=    14 aa     -1.69013         1.06996       -0.587173    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87258290     iterations=     8 aa     0.811693         1.31822        -2.21353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12168787     iterations=    17 aa    -0.648387        0.793137       -0.494796E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14636975     iterations=    15 aa     -1.05455        0.955799E-01    -1.38680    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04781444     iterations=    19 aa    -0.804201E-01     1.72674        -1.99246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14636975     iterations=     9 aa    -0.147395        -1.05004         1.39697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02340478     iterations=    11 aa     0.970886E-02   -0.358472         1.97531    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12168787     iterations=    12 aa      2.33798        0.574732         1.20589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69320081     iterations=     9 aa    -0.402538        0.244386         1.45906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87162437     iterations=     8 aa      1.17913        -1.28576        -1.20906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14636975     iterations=    17 aa     -2.52277         1.72718         1.53190    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00413339     iterations=    13 aa      2.65729         1.63167       -0.248642E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17742482     iterations=    13 aa    -0.383055       -0.994350        -2.01685    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.47652455     iterations=    18 aa     -2.11600       -0.938620        -1.39047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00413339     iterations=    12 aa     -2.51571         1.87088        0.431034E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87701138     iterations=     7 aa     -1.55308       -0.535645        0.486287    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.30323432     iterations=    14 aa    -0.331262         1.10743         1.97914    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.30323432     iterations=    15 aa     0.699955        -2.36238         1.12762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57461486     iterations=     7 aa    -0.634333E-01    -1.68916        -2.49473    
guidesymopt> BEST orientation guidesym value     -24.30323432     for aa    -0.3312623887         1.107433010         1.979141249     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6805038     RMS=    0.7345390235E-02
guidesymcheck> mean and sd:         0.0462311608        0.1734871396 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      13        0.7402519950        0.7402519950       -3.0104343431
      53        0.8074221928        0.8074221928       -3.9834473186
      22        0.9228043202        0.9228043202       -3.5503728951
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69718 E=     -121.9601242441 steps=   48 RMS= 0.42887E-02                               t=     4181.2
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69719 E=     -122.4557397736 steps=   44 RMS= 0.45315E-02                               t=     4181.2
guidesymcheck> mean and sd:         0.0454675804        0.1696934053 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.7402519950        0.7421958480       -3.0271213917
      13        0.8074221928        1.5476741878       -3.5246843606
      22        0.8739351705        1.7967394907       -3.9260176428
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69720 E=     -122.6809131037 steps=   26 RMS= 0.55509E-02                               t=     4181.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69721 E=     -121.4293603514 steps=   76 RMS= 0.67734E-02                               t=     4181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69722 E=    -120.655619001009     steps=   69 RMS= 0.79653E-02 Markov E=    -122.680503801409     t=     4181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69723 E=    -121.990705496477     steps=   73 RMS= 0.73859E-02 Markov E=    -122.680503801409     t=     4181.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69724 E=    -121.960571695668     steps=   66 RMS= 0.74446E-02 Markov E=    -122.680503801409     t=     4181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69725 E=    -122.148616799380     steps=   55 RMS= 0.74185E-02 Markov E=    -122.680503801409     t=     4181.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69726 E=    -121.211263244758     steps=   77 RMS= 0.54501E-02 Markov E=    -122.680503801409     t=     4181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69727 E=    -122.681146996825     steps=   81 RMS= 0.46719E-02 Markov E=    -122.680503801409     t=     4181.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69728 E=    -121.030574578589     steps=  127 RMS= 0.53504E-02 Markov E=    -122.681146996825     t=     4181.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69729 E=    -122.681032113054     steps=   48 RMS= 0.50981E-02 Markov E=    -122.681146996825     t=     4181.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69730 E=    -120.504196449443     steps=   68 RMS= 0.72482E-02 Markov E=    -122.681032113054     t=     4181.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69731 E=    -122.680574497871     steps=   63 RMS= 0.76076E-02 Markov E=    -122.681032113054     t=     4181.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69732 E=    -122.680308186418     steps=   42 RMS= 0.77789E-02 Markov E=    -122.680574497871     t=     4181.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69733 E=    -122.287648627225     steps=   91 RMS= 0.74673E-02 Markov E=    -122.680308186418     t=     4181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69734 E=    -122.681063915566     steps=   54 RMS= 0.57227E-02 Markov E=    -122.680308186418     t=     4181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69735 E=    -122.680381874442     steps=   53 RMS= 0.63288E-02 Markov E=    -122.681063915566     t=     4181.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69736 E=    -121.419953233047     steps=   68 RMS= 0.67602E-02 Markov E=    -122.680381874442     t=     4181.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69737 E=    -121.939319667306     steps=   78 RMS= 0.70295E-02 Markov E=    -122.680381874442     t=     4181.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69738 E=    -122.681084390115     steps=   60 RMS= 0.52730E-02 Markov E=    -122.680381874442     t=     4181.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69739 E=    -122.680647279163     steps=   49 RMS= 0.58089E-02 Markov E=    -122.681084390115     t=     4182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69740 E=    -122.680766108320     steps=   62 RMS= 0.64397E-02 Markov E=    -122.680647279163     t=     4182.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69741 E=    -121.173783874372     steps=   89 RMS= 0.38559E-02 Markov E=    -122.680766108320     t=     4182.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69742 E=    -122.680981283469     steps=   57 RMS= 0.64411E-02 Markov E=    -122.680766108320     t=     4182.1
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69743 E=    -122.680587040034     steps=   56 RMS= 0.72051E-02 Markov E=    -122.680981283469     t=     4182.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69744 E=    -120.666941520053     steps=   67 RMS= 0.78144E-02 Markov E=    -122.680587040034     t=     4182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69745 E=    -122.680457942793     steps=   83 RMS= 0.71803E-02 Markov E=    -122.680587040034     t=     4182.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69746 E=    -122.680771742634     steps=   53 RMS= 0.78757E-02 Markov E=    -122.680457942793     t=     4182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69747 E=    -122.680269950387     steps=   70 RMS= 0.74016E-02 Markov E=    -122.680771742634     t=     4182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69748 E=    -121.561389538694     steps=   58 RMS= 0.46655E-02 Markov E=    -122.680269950387     t=     4182.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69749 E=    -120.819263985318     steps=   63 RMS= 0.78657E-02 Markov E=    -122.680269950387     t=     4182.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -122.4201953        -122.4170119    
 Qu      69750 E=    -122.420195326387     steps=   76 RMS= 0.75977E-02 Markov E=    -122.680269950387     t=     4182.4
guidesymopt> initial guidesym value for identity orientation=    -20.06052931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.70094665    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15035222     iterations=    17 aa      1.74480       -0.659309        0.679813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09389458     iterations=    15 aa      1.48341       -0.706170       -0.652645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05980531     iterations=     7 aa      2.12851       -0.371734         2.10637    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.70094665     iterations=     7 aa     0.258645        0.965824        0.991527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05980531     iterations=    13 aa      2.08198       -0.442217         2.06679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94168528     iterations=     9 aa    -0.958144E-01    -2.18743        -1.66995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05980531     iterations=    14 aa     -2.16892        0.221063         2.22728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87007102     iterations=    13 aa     -1.19961       -0.935312        -1.84247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23795073     iterations=    11 aa      1.11615        0.375859         2.25811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15035222     iterations=    10 aa     -1.52154       -0.935456         2.24229    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.70094665     iterations=    10 aa      1.02187        0.975583E-01    -1.23946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23795073     iterations=    13 aa    -0.213598         2.28745       -0.605893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09389458     iterations=     7 aa      1.32794         1.08780         1.07989    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34188499     iterations=    17 aa     0.920532        -1.18784         2.72234    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94168528     iterations=     8 aa     -1.25273        0.507751       -0.473268E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07154996     iterations=     9 aa     0.186408E-02   -0.285741E-01    -1.94776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09389458     iterations=    17 aa     -1.43126       -0.680454        0.734490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34188499     iterations=     9 aa     -1.11792        0.246306        -1.61747    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23795073     iterations=    10 aa    -0.663523       -0.981611        -2.28254    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23795073     iterations=     7 aa    -0.404670        -1.01254        -1.90528    
guidesymopt> BEST orientation guidesym value     -23.70094665     for aa      1.021874069        0.9755825322E-01    -1.239455470     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4201953     RMS=    0.7597726478E-02
guidesymcheck> mean and sd:         0.1168880673        0.3183870961 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.0904186477        1.0904186477       -3.4715193819
      53        1.7508397255        1.7508397255       -3.9796979469
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69751 E=     -122.4199020692 steps=   94 RMS= 0.66381E-02                               t=     4182.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69752 E=     -121.4282840314 steps=   62 RMS= 0.75371E-02                               t=     4182.5
guidesymcheck> mean and sd:         0.1012250504        0.2554208937 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      53        0.8911382498        2.6419779753       -3.9318704914
      22        0.9745099386        1.9734020697       -3.3329530804
      63        1.0046871350        1.9791970735       -3.0411729846
      26        1.0635445473        1.0785638043       -3.4560569723
guidesymcheck> suggest replacing atom       26 with missing image for atom       53
guidesymcheck> suggest replacing atom       63 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69753 E=     -121.9598874070 steps=   54 RMS= 0.74322E-02                               t=     4182.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       26
guidesymcheck> suggest replacing atom       22 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69754 E=     -120.7297984313 steps=   80 RMS= 0.59495E-02                               t=     4182.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69755 E=    -121.072125408239     steps=   70 RMS= 0.67630E-02 Markov E=    -122.420195326387     t=     4182.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69756 E=    -122.417930950174     steps=   66 RMS= 0.72958E-02 Markov E=    -122.420195326387     t=     4182.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69757 E=    -121.661001260902     steps=   67 RMS= 0.64128E-02 Markov E=    -122.417930950174     t=     4182.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69758 E=    -121.791160993461     steps=   83 RMS= 0.79818E-02 Markov E=    -122.417930950174     t=     4182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69759 E=    -122.419230825806     steps=   67 RMS= 0.74522E-02 Markov E=    -122.417930950174     t=     4182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69760 E=    -122.419047411163     steps=   52 RMS= 0.71118E-02 Markov E=    -122.419230825806     t=     4182.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69761 E=    -122.142967446097     steps=   69 RMS= 0.77471E-02 Markov E=    -122.419047411163     t=     4182.9
guidesymopt> initial guidesym value for identity orientation=    -19.53621016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95190311    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.40643933     iterations=    10 aa     0.911945        -1.82465        0.555989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91268266     iterations=    21 aa    -0.131539         1.26987        -1.27780    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.71442199     iterations=    12 aa     -1.93726        -1.03973       -0.313754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.71442199     iterations=    17 aa     0.836816        0.488824       -0.444906    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36344767     iterations=    15 aa      1.07545        0.455915E-01     1.43730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73503964     iterations=     7 aa     -1.25894         1.09997        -1.05852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36344767     iterations=    11 aa    -0.973836E-01    -1.11005        -1.66190    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93415189     iterations=    18 aa      1.21418        -1.44454       -0.680621    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05981985     iterations=    26 aa    -0.845223E-01     1.08550        -1.18888    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.71442199     iterations=    18 aa    -0.801492         3.18991        -1.48322    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90396821     iterations=    13 aa     -1.13581        0.523177        -2.38750    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.71442199     iterations=    13 aa     0.461020        0.858777        0.567331    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69918252     iterations=    12 aa    -0.199009       -0.188326        0.544091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05981985     iterations=    18 aa     -2.64006        -1.37797        -1.60953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96478933     iterations=    11 aa     -1.10322        0.100822        -1.38525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82870629     iterations=    14 aa      2.16724        0.209958         2.34082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05981985     iterations=    14 aa    -0.924572        0.474409        0.662427    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80094707     iterations=    16 aa     -1.32987         1.42230        -1.08543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.46778229     iterations=     9 aa      2.77785        0.207980        0.669018    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.71442199     iterations=     9 aa      1.63754        -2.13993         1.39383    
guidesymopt> BEST orientation guidesym value     -22.71442199     for aa     0.8368164077        0.4888241675       -0.4449063638     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1429674     RMS=    0.7747050098E-02
guidesymcheck> mean and sd:         0.1850561966        0.3749855175 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.0995444696        2.0995444696       -3.5563746484
guidesymcheck> mean and sd:         0.1766691001        0.3278543302 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.3664022123        1.3975724983       -3.1877675060
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69762 E=    -122.192652928543     steps=   99 RMS= 0.75490E-02 Markov E=    -122.142967446097     t=     4183.0
guidesymopt> initial guidesym value for identity orientation=    -19.57532731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.83563107    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22876830     iterations=    10 aa      2.04446        -1.54963        -1.36431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22876830     iterations=     9 aa     0.713691         2.09403        0.652168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66145808     iterations=    10 aa     0.216618E-01   -0.192572        -3.08796    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18516937     iterations=    10 aa    -0.626317        -2.26641        -1.12735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66145808     iterations=    20 aa     0.889123E-01   -0.121179        -2.04883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47747733     iterations=    15 aa      1.20354         1.22403        0.748484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39872292     iterations=    14 aa    -0.816812        -1.06116        -2.60323    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.66145808     iterations=    14 aa     -2.97670        0.509825       -0.483090E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22876830     iterations=    13 aa      1.32605         1.69285        0.270498    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.83563107     iterations=    18 aa     -2.10980       -0.725456       -0.492792    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.83563107     iterations=    14 aa      1.08698       -0.640534        -2.35364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.52397324     iterations=    12 aa     0.655224        -1.09821         1.30193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39872292     iterations=    22 aa      1.07030        0.694527         2.43875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42418076     iterations=    12 aa      1.43750        0.524536         1.46890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79934212     iterations=    11 aa     -1.88690       -0.568035        -1.75702    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39872292     iterations=    10 aa    -0.159889        -1.07681        -1.72383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66145808     iterations=     8 aa     0.120822        0.364052E-01    0.408404    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.83563107     iterations=    14 aa     -2.35194        0.243190       -0.939020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18516937     iterations=    10 aa    -0.951257        0.458580        0.698165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39872292     iterations=    21 aa     0.522842       -0.794410       -0.392610    
guidesymopt> BEST orientation guidesym value     -22.83563107     for aa     -2.109797592       -0.7254564658       -0.4927922240     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1926529     RMS=    0.7548973867E-02
guidesymcheck> mean and sd:         0.1772184978        0.3406655229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.3687500036        1.3687500036       -3.1021165643
guidesymcheck> mean and sd:         0.1737474994        0.3572227813 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0504472374        2.7955754992       -3.6444380098
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69763 E=    -122.140732497787     steps=   62 RMS= 0.72378E-02 Markov E=    -122.192652928543     t=     4183.1
guidesymopt> initial guidesym value for identity orientation=    -19.60062999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.81351864    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34352442     iterations=    24 aa     -2.25073        0.252665        0.710233    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.51839526     iterations=     7 aa     -1.89438         2.57311       -0.573947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05195347     iterations=    10 aa     0.736662        -1.19777         2.54485    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.81351864     iterations=    11 aa     -1.65111         2.43742        -1.50682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34352442     iterations=     9 aa     -2.00631        0.893773        0.375166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79829477     iterations=     8 aa    -0.665654        -2.12457         1.70784    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.81351864     iterations=    14 aa    -0.913747         1.06017         2.68470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08172551     iterations=    17 aa      2.15227       -0.489690        0.713221    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81493985     iterations=    12 aa     0.530247        -1.24520        0.415680    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.40516415     iterations=     7 aa    -0.516938        -1.01310         1.93558    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77547560     iterations=    12 aa    -0.241998        -2.24084         1.98987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34352442     iterations=    10 aa     -1.71215         1.33866        0.979581E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98815018     iterations=     9 aa     0.737587         1.45676        -2.01268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68568731     iterations=    15 aa     -3.12673       -0.107906       -0.144031    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97063274     iterations=     7 aa     -1.97499       -0.642864        -1.00812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77547560     iterations=    15 aa     0.964382        -1.33598        -1.49909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73715630     iterations=    11 aa     0.191881       -0.395919         3.05874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73715630     iterations=     9 aa    -0.221698       -0.183530        0.425559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08172551     iterations=    15 aa      2.30489        0.906693         1.30028    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08172551     iterations=    11 aa     -1.63444        -2.03623        -1.44436    
guidesymopt> BEST orientation guidesym value     -22.81351864     for aa     -1.651109054         2.437421294        -1.506824392     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1407325     RMS=    0.7237832761E-02
guidesymcheck> mean and sd:         0.1713449096        0.3258618877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4334786071        1.4334786071       -3.1844329202
guidesymcheck> mean and sd:         0.1679853994        0.3418403519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0025250698        2.8690300919       -3.5556840399
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69764 E=    -122.193106311145     steps=   68 RMS= 0.51877E-02 Markov E=    -122.140732497787     t=     4183.1
guidesymopt> initial guidesym value for identity orientation=    -19.66840214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.87407289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.87407289     iterations=    14 aa    -0.822051         1.07466         2.59896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24917120     iterations=    17 aa    -0.175398         1.07207        -1.03401    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15711238     iterations=    16 aa     0.362447        -1.88669       -0.780622    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.87407289     iterations=    18 aa    -0.528773         1.10825         2.24969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67844130     iterations=     9 aa     -3.04374        0.662074       -0.821912E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88217698     iterations=     8 aa      1.78778       -0.525389         1.87847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35611905     iterations=    17 aa     -1.11363        0.330945        -1.74371    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.87407289     iterations=     8 aa     0.764389        -2.35803         1.14891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15711238     iterations=    26 aa      1.62766       -0.914919        0.420056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24851469     iterations=    12 aa     0.265428       -0.862218       -0.970997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24917120     iterations=    12 aa      2.29727        0.151857         1.02683    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.87407289     iterations=    15 aa     0.750833        0.591458       -0.193610    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.87407289     iterations=    10 aa     0.656220        0.693022        0.748530E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91071503     iterations=     9 aa      1.41906       -0.491129       -0.542834    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.87407289     iterations=    16 aa    -0.889416        -2.03539        0.433027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.39212450     iterations=     8 aa    -0.647136         1.76080       -0.949297    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.87407289     iterations=    16 aa     0.772618E-01     1.03393         1.32874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24851469     iterations=     9 aa     -1.35005         1.84350       -0.194800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35611905     iterations=    17 aa     -1.10524        0.538942        -2.03046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91974282     iterations=    21 aa    -0.247240       -0.108860E-01   -0.697584    
guidesymopt> BEST orientation guidesym value     -22.87407289     for aa     0.6562197835        0.6930221080        0.7485296816E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.1931063     RMS=    0.5187742770E-02
guidesymcheck> mean and sd:         0.1581955286        0.2857001452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.0873771330        1.0873771330       -3.1920153739
guidesymcheck> mean and sd:         0.1730369687        0.3239837669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.1480680496        2.1199916348       -3.6286364111
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69765 E=    -120.141192571119     steps=  112 RMS= 0.60557E-02 Markov E=    -122.193106311145     t=     4183.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69766 E=    -122.391501750709     steps=   80 RMS= 0.76192E-02 Markov E=    -122.193106311145     t=     4183.3
guidesymopt> initial guidesym value for identity orientation=    -19.67921397    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31542354    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.93521533     iterations=    14 aa      1.10714       -0.405165        -2.05929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30933372     iterations=    25 aa     0.557833         1.16584        -2.13414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65552281     iterations=    10 aa     -1.60664         1.19591         1.68133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75952818     iterations=    12 aa     0.104063        0.664710E-01   -0.164536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30933372     iterations=    12 aa      1.69005        -1.28215        0.203103    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.93521533     iterations=    15 aa    -0.676836        -2.13158        0.535378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30933372     iterations=    20 aa      2.27289         1.01402         1.32696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18825728     iterations=    15 aa     0.186509         2.30844        0.885792    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.93521533     iterations=    13 aa     0.662846        0.690827        0.409896E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73682133     iterations=    16 aa      1.68794        -1.00047         1.60925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77119670     iterations=     8 aa      1.39599       -0.467509       -0.598610    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31542354     iterations=    14 aa     0.568929         2.46632       -0.985809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18825728     iterations=    13 aa     0.425166E-01    -1.11701         1.68012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75932444     iterations=     9 aa    -0.528180         2.19044        -1.71869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18825728     iterations=    22 aa      1.36795         1.69134        0.235366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30933372     iterations=    11 aa      1.53634        -1.45443        0.734548E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85146875     iterations=     8 aa    -0.855164E-01     1.77071        -2.03184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85612167     iterations=    12 aa      2.88693       -0.431540       -0.309220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75932444     iterations=    11 aa      1.07625       -0.951557        -1.18974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30933372     iterations=    13 aa    -0.870627        0.562494        0.447687    
guidesymopt> BEST orientation guidesym value     -23.93521533     for aa     0.6628456322        0.6908271574        0.4098958415E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3915018     RMS=    0.7619152368E-02
guidesymcheck> mean and sd:         0.0658872943        0.2538172845 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      28        1.1684288616        1.1684288616       -3.5786006017
      23        1.1795863230        1.1795863230       -2.4431401185
      22        1.2596080257        1.2596080257       -3.3812070565
guidesymcheck> suggest replacing atom       22 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69767 E=     -121.0478412215 steps=   83 RMS= 0.76462E-02                               t=     4183.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69768 E=     -122.3907036618 steps=   38 RMS= 0.79552E-02                               t=     4183.4
guidesymcheck> mean and sd:         0.0627925563        0.2402268568 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        1.0541253403        1.0646489399       -2.1985074234
      54        1.1399961604        1.1559727397       -3.4381976194
      28        1.2154384775        2.3838673391       -3.5812179570
guidesymcheck> suggest replacing atom       28 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69769 E=     -121.4455750674 steps=   73 RMS= 0.66617E-02                               t=     4183.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69770 E=     -121.9612764544 steps=   66 RMS= 0.62907E-02                               t=     4183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69771 E=    -122.250005886357     steps=   93 RMS= 0.57846E-02 Markov E=    -122.391501750709     t=     4183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69772 E=    -122.052517703957     steps=   58 RMS= 0.70931E-02 Markov E=    -122.391501750709     t=     4183.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69773 E=    -120.895260815790     steps=   68 RMS= 0.74157E-02 Markov E=    -122.391501750709     t=     4183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69774 E=    -122.392118905119     steps=   72 RMS= 0.59606E-02 Markov E=    -122.391501750709     t=     4183.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69775 E=    -122.390646521147     steps=   79 RMS= 0.75627E-02 Markov E=    -122.392118905119     t=     4183.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69776 E=    -122.390730424449     steps=   45 RMS= 0.59557E-02 Markov E=    -122.390646521147     t=     4183.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69777 E=    -117.992760170303     steps=   89 RMS= 0.78962E-02 Markov E=    -122.390730424449     t=     4183.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69778 E=    -122.390948574842     steps=   51 RMS= 0.70959E-02 Markov E=    -122.390730424449     t=     4183.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69779 E=    -122.391636885872     steps=   75 RMS= 0.45857E-02 Markov E=    -122.390948574842     t=     4183.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69780 E=    -121.692127531859     steps=   70 RMS= 0.62817E-02 Markov E=    -122.391636885872     t=     4183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69781 E=    -120.326488650317     steps=   77 RMS= 0.55127E-02 Markov E=    -122.391636885872     t=     4183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69782 E=    -121.694025934686     steps=   57 RMS= 0.71555E-02 Markov E=    -122.391636885872     t=     4183.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69783 E=    -122.390884900707     steps=   48 RMS= 0.69624E-02 Markov E=    -122.391636885872     t=     4184.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69784 E=    -122.400339123924     steps=  101 RMS= 0.79601E-02 Markov E=    -122.390884900707     t=     4184.0
guidesymopt> initial guidesym value for identity orientation=    -19.69846759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30322621    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30322621     iterations=    10 aa     0.684245       -0.509263        0.233521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.89135289     iterations=     8 aa     0.338890        0.927723        0.806459    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84285466     iterations=    14 aa      1.52387         2.42963        0.150759    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.50286187     iterations=    14 aa     0.373614        -1.54747       -0.647081    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.89135289     iterations=    14 aa     -2.35854        0.348794       -0.992479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31052240     iterations=    25 aa     0.977636        -1.89357       -0.332080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30322621     iterations=    16 aa     0.871803       -0.191743         1.02585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86036649     iterations=     8 aa      1.06241         1.91297         1.76176    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86036649     iterations=    11 aa    -0.579859        -2.33989        -2.00908    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81903438     iterations=     9 aa     -1.98463        0.659966         1.45015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72038356     iterations=    11 aa    -0.860566        0.600620E-01     1.77534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30322621     iterations=    14 aa     0.680278       -0.514151        0.219677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30322621     iterations=    10 aa     0.243633         2.46176       -0.881670    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.89135289     iterations=    13 aa      1.10718       -0.479983        -2.15747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31052240     iterations=    10 aa     0.718264         1.15351        -2.32608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81903438     iterations=    14 aa      1.08233         1.61593        -1.06000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18656480     iterations=    12 aa      1.26528        -2.70977        -1.55924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73607346     iterations=     8 aa     -1.58950       -0.966125        -1.38507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56519413     iterations=     8 aa     0.246604        0.178900        -2.24793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66551447     iterations=    12 aa    -0.123876       -0.616501         1.73764    
guidesymopt> BEST orientation guidesym value     -23.89135289     for aa     -2.358542452        0.3487943591       -0.9924793925     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4003391     RMS=    0.7960111030E-02
guidesymcheck> mean and sd:         0.0644658992        0.2371380889 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        1.0784255106        1.0784255106       -3.4817310890
      56        1.0949996909        1.0949996909       -2.1839819449
      28        1.1884605105        1.1884605105       -3.5761151098
guidesymcheck> suggest replacing atom       28 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69785 E=     -122.3914123517 steps=   32 RMS= 0.74180E-02                               t=     4184.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69786 E=     -120.7102893715 steps=   59 RMS= 0.78436E-02                               t=     4184.1
guidesymcheck> mean and sd:         0.0690240128        0.2578946213 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.1278207763        1.1333238986       -2.2354743274
      28        1.1949081302        2.3833686408       -3.4802297271
      22        1.3308760741        1.3473202766       -3.1257864807
guidesymcheck> suggest replacing atom       22 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69787 E=     -121.4455596058 steps=   74 RMS= 0.78847E-02                               t=     4184.1
guidesymcheck> suggest replacing atom       23 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69788 E=     -122.0324409195 steps=   52 RMS= 0.62541E-02                               t=     4184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69789 E=    -119.766686041950     steps=  138 RMS= 0.78936E-02 Markov E=    -122.400339123924     t=     4184.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69790 E=    -122.391172875004     steps=   76 RMS= 0.63280E-02 Markov E=    -122.400339123924     t=     4184.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69791 E=    -121.876913698217     steps=   61 RMS= 0.72770E-02 Markov E=    -122.400339123924     t=     4184.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69792 E=    -122.390647641458     steps=   55 RMS= 0.69071E-02 Markov E=    -122.400339123924     t=     4184.4
guidesymopt> initial guidesym value for identity orientation=    -19.67370198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30043150    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.93908422     iterations=    13 aa     -2.29554       -0.161319       -0.781713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30043150     iterations=    13 aa     0.941300        0.307385E-01     1.48464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62476988     iterations=    10 aa     -1.34784        -1.08586        -1.49708    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.93908422     iterations=    19 aa     0.774224E-01     1.03444         1.30643    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29965749     iterations=    11 aa      1.37527        -1.60711       -0.521143E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.93908422     iterations=     9 aa      1.11108        -2.29449         1.25022    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81777793     iterations=     7 aa     -2.03450        0.582467         1.49338    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77095188     iterations=    16 aa      1.42218       -0.288655       -0.393330    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81031721     iterations=     9 aa      1.99629        0.464228       -0.885539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30043150     iterations=    10 aa    -0.819054         2.18718       -0.460112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64377954     iterations=    26 aa    -0.538156       -0.122390       -0.447136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81031721     iterations=    13 aa     0.808664         1.77690        0.309428    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74999528     iterations=    14 aa    -0.179475        -3.05488        0.136725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30043150     iterations=    14 aa     0.129666       -0.903951        -1.24564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84305720     iterations=    10 aa      1.73607        0.523404        0.775123    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77095188     iterations=    11 aa     -1.69358        0.228796       -0.259184    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.93908422     iterations=    17 aa     -1.46031         2.66982        -1.51609    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.93908422     iterations=     8 aa    -0.894658         1.05627         2.65886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84961593     iterations=     6 aa    -0.190669       -0.226455        0.455299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73597751     iterations=     5 aa      1.45734        0.856477        -1.52133    
guidesymopt> BEST orientation guidesym value     -23.93908422     for aa     -2.295544247       -0.1613190467       -0.7817131479     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3906476     RMS=    0.6907115573E-02
guidesymcheck> mean and sd:         0.0633722972        0.2453869244 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      56        1.0760849044        1.0760849044       -2.2042116826
      54        1.1607749383        1.1607749383       -3.4365804004
      28        1.2456791709        1.2456791709       -3.5826494182
guidesymcheck> suggest replacing atom       28 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69793 E=     -121.4459757964 steps=   73 RMS= 0.51571E-02                               t=     4184.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69794 E=     -122.2502511800 steps=   91 RMS= 0.42403E-02                               t=     4184.5
guidesymcheck> mean and sd:         0.0660932021        0.2572255554 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.1947399947        2.4404191656       -3.5484679853
      23        1.1958697903        1.2040763097       -2.3640256289
      22        1.2660671437        1.2795582333       -3.2110035952
guidesymcheck> suggest replacing atom       22 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69795 E=     -121.0477888782 steps=   81 RMS= 0.73162E-02                               t=     4184.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69796 E=     -122.3915652213 steps=   33 RMS= 0.55365E-02                               t=     4184.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69797 E=    -122.391576690366     steps=   75 RMS= 0.79268E-02 Markov E=    -122.390647641458     t=     4184.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69798 E=    -121.745450443362     steps=   73 RMS= 0.51531E-02 Markov E=    -122.391576690366     t=     4184.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69799 E=    -122.391881907119     steps=   79 RMS= 0.50036E-02 Markov E=    -122.391576690366     t=     4184.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69800 E=    -122.390798109722     steps=   68 RMS= 0.68582E-02 Markov E=    -122.391881907119     t=     4184.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69801 E=    -122.391463705657     steps=   64 RMS= 0.71455E-02 Markov E=    -122.390798109722     t=     4184.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69802 E=    -122.391574064163     steps=   62 RMS= 0.59428E-02 Markov E=    -122.391463705657     t=     4184.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69803 E=    -120.519611805848     steps=   62 RMS= 0.47943E-02 Markov E=    -122.391574064163     t=     4184.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69804 E=    -122.392400016758     steps=   56 RMS= 0.54645E-02 Markov E=    -122.391574064163     t=     4184.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69805 E=    -121.789231612121     steps=   75 RMS= 0.74722E-02 Markov E=    -122.392400016758     t=     4184.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69806 E=    -121.365110824168     steps=   95 RMS= 0.77458E-02 Markov E=    -122.392400016758     t=     4184.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69807 E=    -121.594775950314     steps=  110 RMS= 0.72002E-02 Markov E=    -122.392400016758     t=     4185.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69808 E=    -121.555451725564     steps=  130 RMS= 0.72999E-02 Markov E=    -122.392400016758     t=     4185.1
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69809 E=    -121.836585000882     steps=  101 RMS= 0.71647E-02 Markov E=    -122.392400016758     t=     4185.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69810 E=    -121.494603329262     steps=   58 RMS= 0.60079E-02 Markov E=    -122.392400016758     t=     4185.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69811 E=    -122.259950643080     steps=   80 RMS= 0.61146E-02 Markov E=    -122.392400016758     t=     4185.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69812 E=    -121.968226411087     steps=   49 RMS= 0.67499E-02 Markov E=    -122.392400016758     t=     4185.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69813 E=    -122.391955570199     steps=  104 RMS= 0.48051E-02 Markov E=    -122.392400016758     t=     4185.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69814 E=    -121.794809991711     steps=  115 RMS= 0.64367E-02 Markov E=    -122.391955570199     t=     4185.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69815 E=    -122.392019981736     steps=   59 RMS= 0.52757E-02 Markov E=    -122.391955570199     t=     4185.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69816 E=    -121.279314915690     steps=  120 RMS= 0.52591E-02 Markov E=    -122.392019981736     t=     4185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69817 E=    -120.288156472331     steps=   58 RMS= 0.79344E-02 Markov E=    -122.392019981736     t=     4185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69818 E=    -122.209614273589     steps=   57 RMS= 0.70829E-02 Markov E=    -122.392019981736     t=     4185.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69819 E=    -120.721385381587     steps=  117 RMS= 0.77353E-02 Markov E=    -122.392019981736     t=     4185.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69820 E=    -121.543913089026     steps=  129 RMS= 0.72125E-02 Markov E=    -122.392019981736     t=     4185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69821 E=    -122.391281326501     steps=   80 RMS= 0.63881E-02 Markov E=    -122.392019981736     t=     4185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69822 E=    -122.391938739237     steps=   66 RMS= 0.39616E-02 Markov E=    -122.391281326501     t=     4185.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69823 E=    -122.127641143066     steps=   81 RMS= 0.67185E-02 Markov E=    -122.391938739237     t=     4185.8
guidesymopt> initial guidesym value for identity orientation=    -19.77948163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.32308349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81962590     iterations=     9 aa    -0.557996        -1.75040        0.735847    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80800235     iterations=     9 aa     0.956190E-01    -2.89832       -0.704449E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71178892     iterations=    11 aa      1.61264        -2.54217        0.478688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58199650     iterations=    10 aa      1.19731         1.66422       -0.496054    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22897295     iterations=    14 aa     -1.10205        0.387224        -1.83398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78932432     iterations=    14 aa      1.27647       -0.375375       -0.409322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22897295     iterations=    25 aa     -1.03175       -0.128644        -1.00831    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22897295     iterations=    12 aa      1.24518         1.77537        0.327596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69590794     iterations=    14 aa     0.146314E-01   -0.320849         1.98558    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80244697     iterations=     7 aa      2.94963        -1.13630       -0.942790E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16868123     iterations=    14 aa    -0.671924        -1.03664        -2.66754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73016419     iterations=     9 aa     -1.63510       -0.475863        -1.68733    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.32308349     iterations=    17 aa     0.788501        -2.35125         1.16722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78932432     iterations=     8 aa     -1.80201        0.290816       -0.162296    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62912481     iterations=     8 aa    -0.603385E-01    -2.65394       -0.477688    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16158285     iterations=     9 aa     0.152933         1.11403        -1.49835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58199650     iterations=     8 aa     0.115372        -1.14040        0.590451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84426329     iterations=    13 aa     -1.14450        -2.82428        0.519317E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.32308349     iterations=     9 aa     0.157005         1.01527         1.19050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22897295     iterations=     8 aa     0.662659E-01    -1.14343         1.72646    
guidesymopt> BEST orientation guidesym value     -23.32308349     for aa     0.7885009403        -2.351247441         1.167217095     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1276411     RMS=    0.6718470614E-02
guidesymcheck> mean and sd:         0.0919674808        0.2183925734 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5514750413        1.5514750413       -3.0023669308
guidesymcheck> mean and sd:         0.0944876314        0.2354820520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7127646793        1.9504167210       -2.8841635118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69824 E=    -122.128264283403     steps=   66 RMS= 0.51284E-02 Markov E=    -122.127641143066     t=     4185.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69825 E=    -121.947524301332     steps=   59 RMS= 0.75651E-02 Markov E=    -122.128264283403     t=     4185.9
guidesymopt> initial guidesym value for identity orientation=    -19.73916275    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39070176    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.38943428     iterations=    16 aa     0.856537        0.454846       -0.526460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06401423     iterations=    15 aa      1.75634       -0.889047        0.443754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06401423     iterations=     6 aa     -1.37406       -0.725273         2.18425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93456284     iterations=    24 aa     -1.30549         1.35740        0.873793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19468235     iterations=    17 aa      1.78301        -1.17388        0.292234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19468235     iterations=    15 aa     0.454385E-01     1.12278        -1.41438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31307969     iterations=    18 aa     -2.38015        -1.04098         1.06097    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.38943428     iterations=     8 aa      1.10291       -0.456171        -2.11365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79884616     iterations=    13 aa    -0.121347        0.367386E-01    -1.70824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06401423     iterations=    19 aa      2.14386        0.651663         1.36482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39070176     iterations=    18 aa    -0.713243         2.37964         1.20885    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.38943428     iterations=    13 aa    -0.694737         1.09718         2.44743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96658920     iterations=    10 aa    -0.902990       -0.694972        -2.55517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93456284     iterations=     9 aa    -0.681491         1.67361        0.344063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39070176     iterations=    12 aa    -0.934784       -0.343269       -0.646697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56275953     iterations=    14 aa      1.11319       -0.855969        -1.51082    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93456284     iterations=    15 aa     0.708498        -1.18250        0.662430    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.38943428     iterations=    14 aa      1.04996        0.117347E-01    -1.39754    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.38943428     iterations=    14 aa     -2.28053       -0.212003       -0.748498    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39070176     iterations=    13 aa     0.153619        -1.13613         1.81704    
guidesymopt> BEST orientation guidesym value     -23.38943428     for aa    -0.6947365046         1.097178382         2.447429872     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9475243     RMS=    0.7565093241E-02
guidesymcheck> mean and sd:         0.1402899050        0.3751163980 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.6195803748        1.6195803748       -2.7865680787
      54        1.7677898696        1.7677898696       -3.6215888711
guidesymcheck> suggest replacing atom       54 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69826 E=     -121.9438546746 steps=   95 RMS= 0.74842E-02                               t=     4186.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69827 E=     -122.1416608785 steps=   53 RMS= 0.63460E-02                               t=     4186.0
guidesymcheck> mean and sd:         0.1351086527        0.3545116912 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.4163515602        2.1272794964       -2.9942079630
      56        1.6369539598        1.7889826872       -2.3060755477
guidesymcheck> suggest replacing atom       56 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69828 E=     -121.6776356429 steps=   81 RMS= 0.70008E-02                               t=     4186.0
guidesymcheck> suggest replacing atom       22 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69829 E=     -121.4456804747 steps=   72 RMS= 0.59022E-02                               t=     4186.1
guidesymcheck> new minimum improves the energy from     -121.9475243     to     -122.1416609    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69830 E=    -122.141659070078     steps=   60 RMS= 0.57813E-02 Markov E=    -122.141660878494     t=     4186.1
guidesymopt> initial guidesym value for identity orientation=    -19.91877493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.46073008    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.46073008     iterations=     5 aa     -1.23800        -1.80813        0.227188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07849890     iterations=    13 aa     -1.58783       -0.872790        -1.66779    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59728725     iterations=    13 aa      2.22003       -0.739073        0.245193E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67789619     iterations=     7 aa      1.41960        0.815806        0.324573    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69697056     iterations=    11 aa     0.535154        -1.48709       -0.394227    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.46073008     iterations=    10 aa     0.598218        -2.36607         1.10037    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36737819     iterations=     7 aa      2.32939       -0.384241       -0.931364    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.46073008     iterations=     9 aa     -2.35229        0.353213       -0.983544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98359938     iterations=    13 aa     -1.39783       -0.227234        0.687791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84884419     iterations=    14 aa     -1.43349       -0.972285        0.884589    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.46073008     iterations=     9 aa     -2.21994         1.34918        -1.30765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60628911     iterations=    16 aa    -0.519453        0.290364        0.885865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44205692     iterations=    21 aa    -0.158739       -0.995404        -1.68745    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.46073008     iterations=     8 aa     0.530969        0.807676        0.404525    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09212364     iterations=     7 aa    -0.952200         1.57520        0.570753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93779200     iterations=    18 aa      2.56827        -1.05149       -0.581935    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93779200     iterations=     7 aa    -0.372102       -0.359726        0.451275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44205692     iterations=     7 aa     0.637311       -0.609829        0.102875    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.46073008     iterations=     9 aa     -1.46057         2.64913        -1.51830    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.46073008     iterations=     8 aa     0.817393        0.514495       -0.383404    
guidesymopt> BEST orientation guidesym value     -23.46073008     for aa     0.8173930945        0.5144952348       -0.3834036520     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.1416591     RMS=    0.5781325219E-02
guidesymcheck> mean and sd:         0.1058456259        0.2689020451 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      56        1.0238324199        1.0238324199       -2.3101861416
      63        1.1200388908        1.1200388908       -3.0030437407
      22        1.4526459320        1.4526459320       -2.9724429216
guidesymcheck> suggest replacing atom       22 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69831 E=     -122.3914050238 steps=   47 RMS= 0.55415E-02                               t=     4186.2
guidesymcheck> suggest replacing atom       56 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69832 E=     -121.5529903267 steps=   41 RMS= 0.60679E-02                               t=     4186.2
guidesymcheck> mean and sd:         0.1191348306        0.3128884767 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       6        1.1485785844        1.1787527630       -3.1137162185
      22        1.4091247105        2.8617706425       -3.3122018820
      56        1.5398147504        2.5636471702       -1.5624694991
guidesymcheck> suggest replacing atom       56 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69833 E=     -121.5695497378 steps=   79 RMS= 0.66706E-02                               t=     4186.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69834 E=     -121.6951039083 steps=   90 RMS= 0.75193E-02                               t=     4186.3
guidesymcheck> new minimum improves the energy from     -122.1416591     to     -122.3914050    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69835 E=    -122.391312638430     steps=   73 RMS= 0.67288E-02 Markov E=    -122.391405023764     t=     4186.3
guidesymopt> initial guidesym value for identity orientation=    -19.72889339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99569140    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.99569140     iterations=    21 aa    -0.185161E-01     1.06214         1.47421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27293497     iterations=    10 aa     -1.79844         1.36260        0.156713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82568112     iterations=    13 aa    -0.908638        -1.34128       -0.999635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92187170     iterations=     9 aa    -0.110660       -0.303157         1.16458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11034858     iterations=     9 aa    -0.284400       -0.977905         1.06338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.45281210     iterations=    12 aa      1.26454        -1.59277        -1.81398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77471296     iterations=     9 aa     -1.18420        -1.25313         1.28740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77471296     iterations=    10 aa     0.424861         2.01676         2.01475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87706099     iterations=     9 aa    -0.360226E-01     2.57133         1.03660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92706199     iterations=    17 aa      1.28145         1.61493         1.58019    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.99569140     iterations=    22 aa     0.142545        -2.34560        0.916031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27293497     iterations=    18 aa      1.81703         2.09708        -1.31896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27293497     iterations=    18 aa    -0.460428        -1.02783        -2.19894    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85676076     iterations=    11 aa      3.20117        0.171793        0.116448    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.99569140     iterations=     9 aa    -0.326529E-01    -2.32097        0.842755    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27293497     iterations=    12 aa     -2.41582       -0.726183         1.06468    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.99569140     iterations=     7 aa    -0.192205         1.09448         1.75415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99532193     iterations=     5 aa    -0.194165E-01     1.81498       -0.209439    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.99569140     iterations=    10 aa     -2.28816       -0.188641       -0.769109    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27293497     iterations=    10 aa      1.59526         2.19552        -1.27639    
guidesymopt> BEST orientation guidesym value     -23.99569140     for aa     -2.341306636        0.1215400349       -0.9028151088     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3913126     RMS=    0.6728798059E-02
guidesymcheck> mean and sd:         0.0653513903        0.2532871905 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      56        1.1134233283        1.1134233283       -2.1989470118
      63        1.1710463904        1.1710463904       -3.1157557411
       6        1.3051604601        1.3051604601       -3.0029374692
guidesymcheck> suggest replacing atom        6 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69836 E=     -121.4590122307 steps=   44 RMS= 0.79804E-02                               t=     4186.4
guidesymcheck> suggest replacing atom       56 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69837 E=     -122.3344565447 steps=   82 RMS= 0.55139E-02                               t=     4186.4
guidesymcheck> mean and sd:         0.0682852501        0.2660826781 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.1844581384        1.1892796924       -2.3249817442
      26        1.2840646930        1.2884737574       -2.9620577950
       6        1.3088743740        2.6140348341       -2.8159162288
guidesymcheck> suggest replacing atom        6 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69838 E=     -121.4595130390 steps=   45 RMS= 0.50020E-02                               t=     4186.5
guidesymcheck> suggest replacing atom       22 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69839 E=     -122.3343571942 steps=   63 RMS= 0.55950E-02                               t=     4186.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69840 E=    -121.422256050355     steps=  100 RMS= 0.60122E-02 Markov E=    -122.391312638430     t=     4186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69841 E=    -122.390792217344     steps=   56 RMS= 0.54209E-02 Markov E=    -122.391312638430     t=     4186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69842 E=    -121.265555859509     steps=   99 RMS= 0.74499E-02 Markov E=    -122.390792217344     t=     4186.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69843 E=    -122.391425970661     steps=   54 RMS= 0.74515E-02 Markov E=    -122.390792217344     t=     4186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69844 E=    -121.307654826908     steps=   90 RMS= 0.73141E-02 Markov E=    -122.391425970661     t=     4186.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69845 E=    -122.391570118621     steps=   56 RMS= 0.68205E-02 Markov E=    -122.391425970661     t=     4186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69846 E=    -122.391831671232     steps=   61 RMS= 0.58987E-02 Markov E=    -122.391570118621     t=     4186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69847 E=    -122.390839753892     steps=   62 RMS= 0.78629E-02 Markov E=    -122.391831671232     t=     4186.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69848 E=    -120.922107342915     steps=   69 RMS= 0.68468E-02 Markov E=    -122.390839753892     t=     4186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69849 E=    -122.391674938395     steps=   55 RMS= 0.70039E-02 Markov E=    -122.390839753892     t=     4186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69850 E=    -122.392845660500     steps=   68 RMS= 0.75790E-02 Markov E=    -122.391674938395     t=     4186.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69851 E=    -121.449370211032     steps=   91 RMS= 0.35640E-02 Markov E=    -122.392845660500     t=     4187.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69852 E=    -122.241973138315     steps=   54 RMS= 0.71146E-02 Markov E=    -122.392845660500     t=     4187.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69853 E=    -122.391843775841     steps=   75 RMS= 0.57951E-02 Markov E=    -122.392845660500     t=     4187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69854 E=    -120.759284116407     steps=   61 RMS= 0.65910E-02 Markov E=    -122.391843775841     t=     4187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69855 E=    -122.391063521882     steps=   51 RMS= 0.59038E-02 Markov E=    -122.391843775841     t=     4187.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69856 E=    -121.650565671011     steps=   78 RMS= 0.55118E-02 Markov E=    -122.391063521882     t=     4187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69857 E=    -122.390483743356     steps=   45 RMS= 0.68271E-02 Markov E=    -122.391063521882     t=     4187.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69858 E=    -122.401059110296     steps=   61 RMS= 0.47611E-02 Markov E=    -122.390483743356     t=     4187.2
guidesymopt> initial guidesym value for identity orientation=    -19.97338174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.09538114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03975153     iterations=    16 aa      2.15527        0.768814        -1.79148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03975153     iterations=     9 aa    -0.553456         1.71419        0.227669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10142953     iterations=    11 aa     -1.03556         1.04392       -0.868787    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03975153     iterations=    14 aa     0.331624         1.79094       -0.478968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16743634     iterations=    11 aa    -0.968340        0.358767        0.903315    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18939949     iterations=    13 aa      3.15278        0.834739        -1.42448    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.09538114     iterations=    19 aa    -0.752636         1.07890         2.49341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10142953     iterations=    11 aa     -1.37748       -0.622414         1.12152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18939949     iterations=    16 aa     0.291124       -0.899410       -0.801704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10142953     iterations=    12 aa    -0.606535        -2.30756        -2.03567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92043062     iterations=     7 aa     0.373347        -1.15965         2.64283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09518689     iterations=    11 aa    -0.965480         2.87902        0.481519    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99634613     iterations=    16 aa    -0.409462E-01   -0.507534E-02   -0.887037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18939949     iterations=    17 aa     0.901390         2.34420        -1.11295    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99634613     iterations=    13 aa    -0.245370E-01   -0.325815E-01    0.716731    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01571521     iterations=    22 aa     0.401882        -1.50810        0.429990    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12803522     iterations=    18 aa    -0.902563       -0.414099       -0.526191    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03975153     iterations=     8 aa     -1.01667         1.53192        0.614768    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.09538114     iterations=    10 aa     -2.35141        0.176615       -0.931973    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.09538114     iterations=    16 aa      1.06985       -0.529574E-01    -1.53779    
guidesymopt> BEST orientation guidesym value     -24.09538114     for aa      1.069848260       -0.5295735158E-01    -1.537794973     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4010591     RMS=    0.4761104808E-02
guidesymcheck> mean and sd:         0.0659200444        0.2520271642 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.1324315708        1.1324315708       -3.3358055746
      58        1.1546333706        1.1546333706       -2.5219254642
      29        1.2829811232        1.2829811232       -3.2995022040
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69859 E=     -122.3916074534 steps=   43 RMS= 0.61249E-02                               t=     4187.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69860 E=     -122.2416019354 steps=   73 RMS= 0.68095E-02                               t=     4187.3
guidesymcheck> mean and sd:         0.0610413321        0.2328795961 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        0.8544374888        2.1374186120       -3.4391647282
      22        1.1324315708        1.1357358871       -2.7070029937
      56        1.2709394134        1.3701398916       -3.5032871082
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69861 E=     -122.4008055274 steps=   71 RMS= 0.54416E-02                               t=     4187.4
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69862 E=     -122.3900772265 steps=   46 RMS= 0.73685E-02                               t=     4187.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69863 E=    -121.184516634919     steps=   93 RMS= 0.76513E-02 Markov E=    -122.401059110296     t=     4187.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69864 E=    -122.391087179501     steps=   52 RMS= 0.56088E-02 Markov E=    -122.401059110296     t=     4187.5
guidesymopt> initial guidesym value for identity orientation=    -19.94306373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.16005470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15125444     iterations=    16 aa      1.97079        0.920305       -0.320715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93329539     iterations=    19 aa      3.36885       -0.408066        -1.24678    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09110711     iterations=    14 aa     0.172416       -0.420058         2.79236    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.16005470     iterations=    11 aa     0.631622        0.719083        0.116426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93261795     iterations=     6 aa     -1.56924       -0.483651        0.422070    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18718523     iterations=    10 aa     -1.17343       -0.589371         2.33032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18718523     iterations=    14 aa     -3.16315       -0.750976        -1.55208    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20681303     iterations=    11 aa     -2.35251        -1.12047         1.20992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.50004620     iterations=     8 aa     -2.56963         1.25204       -0.595623E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.27404965     iterations=     8 aa      2.17400         1.85106        0.633331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08181212     iterations=    19 aa    -0.473128         2.88099         2.24759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20681303     iterations=     9 aa     0.372472       -0.845784       -0.632359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18718523     iterations=    14 aa      1.89896         2.13635         1.54406    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.16005470     iterations=    15 aa     0.817472        0.511474       -0.420224    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15125444     iterations=     8 aa     0.377973E-01     2.32110        0.925765    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.16005470     iterations=    12 aa     0.715547        0.635557       -0.111985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20681303     iterations=     9 aa     0.214435       -0.923696       -0.977856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18718523     iterations=     9 aa     -1.05258        -1.23640         2.96027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97097191     iterations=    19 aa      2.49876        -1.88977       -0.752805E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15125444     iterations=    18 aa    -0.284228         2.36402         1.05637    
guidesymopt> BEST orientation guidesym value     -24.16005470     for aa     0.8174718548        0.5114741446       -0.4202242007     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3910872     RMS=    0.5608784917E-02
guidesymcheck> mean and sd:         0.0596577751        0.2380763085 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.0946987074        1.0946987074       -3.3390556538
      29        1.0974519278        1.0974519278       -3.3518161177
      58        1.1855521686        1.1855521686       -2.4198093017
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69865 E=     -122.3340852475 steps=   44 RMS= 0.68845E-02                               t=     4187.6
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69866 E=     -121.7543722090 steps=   45 RMS= 0.68513E-02                               t=     4187.6
guidesymcheck> mean and sd:         0.0580698660        0.2319699811 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        0.9582705892        2.0557225170       -3.2152972282
      22        1.0946987074        1.1024159102       -3.1059100567
      56        1.2231073245        1.2523532501       -3.4196264278
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69867 E=     -122.4000395882 steps=   82 RMS= 0.75709E-02                               t=     4187.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69868 E=     -122.3903667358 steps=   32 RMS= 0.69265E-02                               t=     4187.6
guidesymcheck> new minimum improves the energy from     -122.3910872     to     -122.4000396    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69869 E=    -122.391193285490     steps=   47 RMS= 0.61966E-02 Markov E=    -122.400039588202     t=     4187.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69870 E=    -121.612889840714     steps=  176 RMS= 0.75191E-02 Markov E=    -122.391193285490     t=     4187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69871 E=    -120.360974676259     steps=   57 RMS= 0.53518E-02 Markov E=    -122.391193285490     t=     4187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69872 E=    -121.524627965841     steps=   59 RMS= 0.62757E-02 Markov E=    -122.391193285490     t=     4187.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69873 E=    -122.390762415590     steps=   55 RMS= 0.79754E-02 Markov E=    -122.391193285490     t=     4187.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69874 E=    -121.890231065612     steps=   61 RMS= 0.51312E-02 Markov E=    -122.390762415590     t=     4187.9
guidesymopt> initial guidesym value for identity orientation=    -19.82916745    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.56139941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11272706     iterations=     8 aa      2.22788        0.242227       -0.698500    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.56139941     iterations=    16 aa     0.327998        -2.35814        0.988834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12550086     iterations=    13 aa    -0.175940        -2.29307       -0.848658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05769677     iterations=    15 aa     -1.10771        -2.25638        -1.41656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11272706     iterations=    12 aa    -0.878067       -0.471274       -0.426791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11272706     iterations=    11 aa      1.68227         1.34525       -0.589554E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.56139941     iterations=    15 aa      1.06586       -0.320683E-01    -1.49106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05253418     iterations=    14 aa    -0.344842         1.73577        0.111638    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.56139941     iterations=    14 aa     0.737241        0.616064       -0.163444    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19209640     iterations=    16 aa      2.56585         1.59057        -1.40253    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.56139941     iterations=     8 aa     0.243017        0.975110        0.995959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06388955     iterations=    14 aa      1.68981       -0.318200        0.158957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11272706     iterations=    12 aa     0.375791         2.22815        0.763760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19209640     iterations=    11 aa    -0.375545         2.30670       -0.639713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19209640     iterations=    15 aa     0.931036       -0.163128         1.15910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64291035     iterations=    18 aa    -0.987729        -1.77477       -0.912595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19209640     iterations=    10 aa     0.256973         2.41499       -0.891022    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86470612     iterations=    10 aa      2.08383         2.31889        0.578490E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03484781     iterations=    15 aa      2.71769        -1.12794       -0.348449    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.56139941     iterations=    16 aa      1.08320       -0.760621        -2.50531    
guidesymopt> BEST orientation guidesym value     -23.56139941     for aa     0.7372414055        0.6160638188       -0.1634435653     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8902311     RMS=    0.5131232473E-02
guidesymcheck> mean and sd:         0.1186106580        0.2960370370 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3669667283        1.3669667283       -3.3862917907
      58        1.3882022604        1.3882022604       -2.5121094227
guidesymcheck> suggest replacing atom       58 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69875 E=     -121.5109103665 steps=   57 RMS= 0.76856E-02                               t=     4188.0
guidesymcheck> suggest replacing atom       29 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69876 E=     -122.2418164478 steps=  102 RMS= 0.62805E-02                               t=     4188.0
guidesymcheck> mean and sd:         0.1364217282        0.3518045323 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.3882022604        1.3981304966       -3.5106751677
      19        1.4618470404        2.4442843760       -3.4369675861
      22        1.6204419378        1.6351982835       -2.7402299085
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69877 E=     -121.6757330792 steps=   66 RMS= 0.75039E-02                               t=     4188.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69878 E=     -121.3413387597 steps=   58 RMS= 0.67484E-02                               t=     4188.1
guidesymcheck> new minimum improves the energy from     -121.8902311     to     -122.2418164    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69879 E=    -119.714715857835     steps=   77 RMS= 0.78965E-02 Markov E=    -122.241816447750     t=     4188.1
guidesymopt> initial guidesym value for identity orientation=    -19.96848077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.14807836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09814282     iterations=    18 aa     -2.00755         1.06453        0.338547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12762978     iterations=    19 aa     0.114821         2.31108        0.889709    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09814282     iterations=    14 aa    -0.793558         2.14572       -0.437707    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.14807836     iterations=    23 aa      1.10539       -0.475910        -2.16211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13077103     iterations=    17 aa      1.64920        0.896936         1.12306    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92072263     iterations=     9 aa      1.13011         1.22091         1.28126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00040445     iterations=    15 aa    -0.500596E-01   -0.914292E-02   -0.628786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12762978     iterations=    13 aa     0.305964         2.26263        0.803517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04873564     iterations=    17 aa    -0.927143        -1.12335        -1.42900    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13748256     iterations=     9 aa      2.35769        0.380611         1.11975    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02222471     iterations=    10 aa    -0.764114         1.48578        0.717124    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.14807836     iterations=    10 aa     -2.27519         1.20245        -1.27290    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04873564     iterations=     9 aa    -0.887524E-01     1.83440       -0.158367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87900429     iterations=    12 aa    -0.263604         2.34227       -0.339648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13748256     iterations=    12 aa      1.52379        -1.50283        0.102176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13748256     iterations=     7 aa      2.34898        0.804260         1.26668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12762978     iterations=    14 aa      1.03146         1.93580        0.418877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13748256     iterations=    16 aa     -1.13718        -1.04093         2.80971    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87900429     iterations=    16 aa     -2.65936       -0.419649         1.10289    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13748256     iterations=     9 aa    -0.121289         1.05239        -1.07552    
guidesymopt> BEST orientation guidesym value     -24.14807836     for aa      1.105390578       -0.4759101631        -2.162111626     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2418164     RMS=    0.7896527578E-02
guidesymcheck> mean and sd:         0.0615700348        0.3312984190 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.1363682814        1.1363682814       -3.5106751677
      56        2.4420260408        2.4420260408       -3.4001484940
guidesymcheck> suggest replacing atom       56 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69880 E=     -122.2113085181 steps=   25 RMS= 0.77840E-02                               t=     4188.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69881 E=     -121.7542720188 steps=   57 RMS= 0.74979E-02                               t=     4188.2
guidesymcheck> mean and sd:         0.0667626801        0.3561313215 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.3458008254        1.3650801809       -3.4236768190
      56        2.5649227982        5.0069488389       -3.2163425142
guidesymcheck> suggest replacing atom       56 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69882 E=     -122.2110551814 steps=   25 RMS= 0.52742E-02                               t=     4188.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69883 E=     -121.8094564174 steps=   57 RMS= 0.54224E-02                               t=     4188.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69884 E=    -122.210430906323     steps=   67 RMS= 0.63102E-02 Markov E=    -122.241816447750     t=     4188.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69885 E=    -122.160349113738     steps=   58 RMS= 0.77783E-02 Markov E=    -122.241816447750     t=     4188.3
guidesymopt> initial guidesym value for identity orientation=    -19.75623438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.81435758    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.98556064     iterations=    13 aa      1.31080        -1.70783       -0.595266E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.45474242     iterations=    13 aa     0.700822E-01    -3.18648        0.388528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81435758     iterations=    11 aa    -0.650666E-01    0.327451E-01     2.38202    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.01712088     iterations=    17 aa      1.13165        0.353020         2.59221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.31167500     iterations=    12 aa     0.926682E-01    -2.34899        0.882194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81435758     iterations=    12 aa     -1.52527         2.80005       -0.500620E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.31167500     iterations=    16 aa     0.568353        0.760634        0.261125    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.31167500     iterations=    14 aa    -0.990894        -1.98444        0.357202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73303436     iterations=    20 aa     -1.24780        -1.16944         1.26446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84214656     iterations=    10 aa      2.26138        0.784263E-01   -0.322325    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.31167500     iterations=    10 aa     0.624595        0.712015        0.116309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93813544     iterations=    13 aa      1.54911       -0.732419       -0.317561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94191279     iterations=    20 aa    -0.945360E-01   -0.314860         1.37532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93813544     iterations=     9 aa      1.44157       -0.960841       -0.533668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98556064     iterations=     9 aa     0.412564        -2.17505       -0.591719    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.31167500     iterations=    13 aa     0.740889        -2.35873         1.12100    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.31167500     iterations=    21 aa      1.00865        -1.03275        -2.81869    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07205079     iterations=    11 aa     -1.70946         2.14180         1.52216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74228824     iterations=    17 aa      2.09812        0.622227         1.39169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81435758     iterations=    22 aa     0.619210E-01    0.293463E-01    -2.08207    
guidesymopt> BEST orientation guidesym value     -23.31167500     for aa     0.7408889990        -2.358726151         1.120996607     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.1603491     RMS=    0.7778327612E-02
guidesymcheck> mean and sd:         0.1475499839        0.4736867049 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        2.1242520315        2.1242520315       -3.5177575346
      39        2.6439156734        2.6439156734       -3.4055256778
guidesymcheck> suggest replacing atom       39 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69886 E=     -122.0529021068 steps=   92 RMS= 0.68537E-02                               t=     4188.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69887 E=     -121.5592450709 steps=   71 RMS= 0.78657E-02                               t=     4188.5
guidesymcheck> mean and sd:         0.1395156281        0.4493412706 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.9437984795        1.9702926013       -3.4360698216
      39        2.6439156734        5.2878313469       -3.4696155634
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69888 E=     -122.0527592897 steps=   94 RMS= 0.63222E-02                               t=     4188.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69889 E=     -120.8886584902 steps=   67 RMS= 0.58116E-02                               t=     4188.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69890 E=    -120.280238944610     steps=   97 RMS= 0.70459E-02 Markov E=    -122.160349113738     t=     4188.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69891 E=    -121.777265193006     steps=   67 RMS= 0.66171E-02 Markov E=    -122.160349113738     t=     4188.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69892 E=    -121.606585716245     steps=   79 RMS= 0.38475E-02 Markov E=    -122.160349113738     t=     4188.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69893 E=    -121.894218981727     steps=   88 RMS= 0.76296E-02 Markov E=    -122.160349113738     t=     4188.7
guidesymopt> initial guidesym value for identity orientation=    -19.58691914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.49155814    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10092215     iterations=     9 aa     0.533750        -1.20005         2.33403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.36829963     iterations=     5 aa     -1.77619        0.435983        -1.59107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71427346     iterations=    11 aa     0.234411         2.50399         2.15791    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71427346     iterations=    16 aa     -1.05805        -1.35583         1.79983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74622247     iterations=    13 aa     -1.29824         1.15497         1.26208    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74622247     iterations=    14 aa    -0.908576        -1.36522       -0.944361    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.49155814     iterations=    15 aa     0.957292E-02     1.03997         1.40877    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71507587     iterations=    10 aa    -0.167211E-01    0.803608E-01     1.38044    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14956970     iterations=     9 aa     -1.33985        -2.14736        -1.30062    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.49155814     iterations=    15 aa    -0.941324        -2.01087        0.378017    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.27999527     iterations=     7 aa      1.09500         1.48646         2.16286    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10092215     iterations=     8 aa    -0.167078        -1.07005         1.33415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.35233648     iterations=    10 aa     0.465338E-01    0.758075       -0.285507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14956970     iterations=     9 aa     0.185586         1.10018        -1.57091    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.49155814     iterations=    21 aa      1.08672       -0.209453        -1.79917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00770924     iterations=    12 aa    -0.863905        0.765409        0.487334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00613745     iterations=     7 aa      1.94284       -0.497853        0.781879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59663230     iterations=    10 aa      2.38569        -1.43360       -0.543952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10092215     iterations=     9 aa     -1.73612         2.14400         1.49846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14956970     iterations=     9 aa      1.82828        -1.17159        0.350390    
guidesymopt> BEST orientation guidesym value     -22.49155814     for aa    -0.9413236201        -2.010866939        0.3780174641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8942190     RMS=    0.7629561306E-02
guidesymcheck> mean and sd:         0.1956651701        0.3705822794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.1755474542        2.1755474542       -3.5852800311
guidesymcheck> mean and sd:         0.2221189939        0.4337950692 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6744586393        2.3998835851       -3.2872860577
      39        2.2804991068        4.4560465610       -3.5852800311
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69894 E=     -121.2083938213 steps=   54 RMS= 0.76796E-02                               t=     4188.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69895 E=     -121.5381944928 steps=   59 RMS= 0.78622E-02                               t=     4188.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69896 E=    -120.692577993749     steps=  118 RMS= 0.45445E-02 Markov E=    -121.894218981727     t=     4188.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69897 E=    -122.021248628046     steps=   82 RMS= 0.74598E-02 Markov E=    -121.894218981727     t=     4189.0
guidesymopt> initial guidesym value for identity orientation=    -19.68350519    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58463331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10763006     iterations=    16 aa      1.50534         1.54382        0.109859    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93644923     iterations=     8 aa      1.54635       -0.295178         2.03893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21797135     iterations=    11 aa     0.363114         1.14736        -1.79656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.24920312     iterations=     8 aa      1.37879       -0.533078         2.54520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13561322     iterations=    13 aa     0.967252        0.746349E-02     1.50280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21797135     iterations=    11 aa      2.28956       -0.339025E-01    0.980130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10763006     iterations=    16 aa    -0.537721       -0.844771        0.551255    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.58463331     iterations=    26 aa     0.353338        0.905311        0.746342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84298314     iterations=    10 aa     -1.40074       -0.767562         1.15150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81801540     iterations=     8 aa      2.03763         1.99830        0.113475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84298314     iterations=    12 aa     0.883754         1.93925         1.91183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.27199982     iterations=    11 aa    -0.460768         2.78466       -0.440613E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21797135     iterations=     9 aa      1.55583        -1.43809        0.155698    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10763006     iterations=    20 aa      1.02366         1.93284        0.437163    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88482861     iterations=    16 aa     -2.19914        0.542314E-01     2.15472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09144878     iterations=     8 aa     -2.50893        0.276893        0.905603    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.58463331     iterations=    10 aa     -1.74984         2.34645        -1.48246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13561322     iterations=    13 aa     0.420986         2.43492       -0.929630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02475728     iterations=     7 aa    -0.581967       -0.737465         1.01661    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13561322     iterations=    10 aa    -0.417312         2.31122       -0.609767    
guidesymopt> BEST orientation guidesym value     -22.58463331     for aa     -1.749843584         2.346454743        -1.482457789     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0212486     RMS=    0.7459762364E-02
guidesymcheck> mean and sd:         0.1746701406        0.3183929121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.9090387866        1.9090387866       -3.5842955022
guidesymcheck> mean and sd:         0.2091648639        0.3975835609 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.4206815472        2.3303495089       -3.6695556783
      39        1.9919493892        3.9009881758       -3.5842955022
guidesymcheck> suggest replacing atom       39 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69898 E=     -121.0395436877 steps=   74 RMS= 0.69795E-02                               t=     4189.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69899 E=     -121.5391209309 steps=   72 RMS= 0.55350E-02                               t=     4189.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69900 E=    -120.635451274753     steps=   57 RMS= 0.54723E-02 Markov E=    -122.021248628046     t=     4189.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69901 E=    -121.330812814031     steps=   83 RMS= 0.66366E-02 Markov E=    -122.021248628046     t=     4189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69902 E=    -122.021493577428     steps=   51 RMS= 0.71373E-02 Markov E=    -122.021248628046     t=     4189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69903 E=    -122.022747632800     steps=   84 RMS= 0.67714E-02 Markov E=    -122.021493577428     t=     4189.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69904 E=    -121.918548492218     steps=   64 RMS= 0.68425E-02 Markov E=    -122.022747632800     t=     4189.3
guidesymopt> initial guidesym value for identity orientation=    -19.83807739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.90176108    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25009644     iterations=     8 aa     -1.01235        0.290012        0.941320    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.90176108     iterations=    15 aa     -2.36354        0.484605        -1.05545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36027357     iterations=    11 aa     -1.31965         1.83709       -0.182897    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31537852     iterations=     8 aa    -0.776031       -0.560233       -0.151536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36027357     iterations=     8 aa     0.786345       -0.431152        0.513364    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79750278     iterations=     9 aa     -1.70497         2.20856       -0.275720    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25009644     iterations=    20 aa      2.31918        0.537554         1.12407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31537852     iterations=     9 aa     -1.07219        0.263073        -1.73067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.54730487     iterations=     9 aa     0.776907        0.487903        -2.03899    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25009644     iterations=    17 aa    -0.852252        0.555952        0.397879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.78878969     iterations=    10 aa     0.209368         1.12410        -2.59129    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.90176108     iterations=    12 aa     0.601362        -2.35257         1.08339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11239475     iterations=    16 aa     0.724080        -2.96118        0.984634E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92397203     iterations=    13 aa     -1.44701       -0.608289        0.637207    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25009644     iterations=    21 aa    -0.284349         1.01114       -0.912067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00618416     iterations=    11 aa      1.71423       -0.159273        0.302817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11239475     iterations=    22 aa      3.00045         1.15322        0.133023    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36027357     iterations=    17 aa     -2.13355        0.836090        0.426605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11239475     iterations=    10 aa    -0.449087E-01    0.114705         1.49250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11239475     iterations=    12 aa    -0.804659        -2.92132        0.178349E-01
guidesymopt> BEST orientation guidesym value     -22.90176108     for aa     0.6013621992        -2.352567629         1.083387469     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9185485     RMS=    0.6842523396E-02
guidesymcheck> mean and sd:         0.1928949026        0.3939698817 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.5641198995        1.5641198995       -2.8480607886
      19        1.9937233711        1.9937233711       -3.3909258146
guidesymcheck> suggest replacing atom       19 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69905 E=     -121.0769767057 steps=   38 RMS= 0.74763E-02                               t=     4189.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69906 E=     -121.5053681667 steps=   62 RMS= 0.66406E-02                               t=     4189.4
guidesymcheck> mean and sd:         0.2094339030        0.4359638053 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5276963407        2.1410888867       -3.6964913726
      39        2.1053627205        2.3337529756       -3.4949206267
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69907 E=     -121.4887876157 steps=   48 RMS= 0.69123E-02                               t=     4189.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69908 E=     -121.1677033831 steps=   85 RMS= 0.58272E-02                               t=     4189.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69909 E=    -119.018123246587     steps=  106 RMS= 0.74250E-02 Markov E=    -121.918548492218     t=     4189.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69910 E=    -121.918437227888     steps=   58 RMS= 0.68653E-02 Markov E=    -121.918548492218     t=     4189.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69911 E=    -121.187466941672     steps=   74 RMS= 0.66039E-02 Markov E=    -121.918437227888     t=     4189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69912 E=    -121.918609770474     steps=   47 RMS= 0.64754E-02 Markov E=    -121.918437227888     t=     4189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69913 E=    -121.918708689861     steps=   69 RMS= 0.51667E-02 Markov E=    -121.918609770474     t=     4189.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69914 E=    -121.427216792218     steps=   72 RMS= 0.67773E-02 Markov E=    -121.918708689861     t=     4189.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69915 E=    -121.116029309358     steps=  128 RMS= 0.67463E-02 Markov E=    -121.918708689861     t=     4189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69916 E=    -120.748835095754     steps=  109 RMS= 0.63239E-02 Markov E=    -121.918708689861     t=     4189.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69917 E=    -120.641633417850     steps=   66 RMS= 0.57364E-02 Markov E=    -121.918708689861     t=     4189.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69918 E=    -121.514446074474     steps=   73 RMS= 0.72035E-02 Markov E=    -121.918708689861     t=     4189.9
guidesymopt> initial guidesym value for identity orientation=    -20.03673539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43413708    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43413708     iterations=     8 aa     -1.12377        0.628937E-01     1.47516    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.01211260     iterations=    15 aa     0.719645        -2.34465         1.11007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.01211260     iterations=     9 aa      1.14392        -2.27663         1.24377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02088644     iterations=    11 aa    -0.352483        -1.49623        -1.71756    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53906773     iterations=    16 aa    -0.257089       -0.999323        -1.91743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56557878     iterations=    10 aa     -1.12186        0.170104        -1.64002    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.01211260     iterations=    21 aa     -1.51718        -1.57443       -0.106625E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53906773     iterations=    16 aa    -0.446516        -1.00454        -2.21565    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43413708     iterations=    15 aa      2.35412        0.481418         1.17201    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01072110     iterations=    11 aa      1.44320        0.603670        0.385537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01072110     iterations=    12 aa    -0.555723        -1.80685         1.66951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48083607     iterations=    22 aa      1.38182         2.18665       -0.891979    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99530806     iterations=     9 aa     -1.90223        -1.85123        0.986921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56557878     iterations=    12 aa    -0.709764       -0.699587        0.436498E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43413708     iterations=    10 aa     0.848777        -1.97268       -0.345036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56557878     iterations=    16 aa      2.28679       -0.651547E-01   -0.877798    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16571452     iterations=    12 aa      1.94223        -2.31066        0.772484E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11815972     iterations=    12 aa      1.23493        -1.28827         1.28897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43413708     iterations=    19 aa    -0.534210        0.865534       -0.268146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56557878     iterations=    12 aa    -0.824601       -0.565933       -0.279930    
guidesymopt> BEST orientation guidesym value     -23.01211260     for aa      1.143923955        -2.276631395         1.243774097     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5144461     RMS=    0.7203518133E-02
guidesymcheck> mean and sd:         0.1895428064        0.3637097264 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        1.3309612708        1.3309612708       -3.3688103688
      58        1.3428958761        1.3428958761       -2.8717276497
      19        1.5760904942        1.5760904942       -3.4734186685
guidesymcheck> suggest replacing atom       19 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69919 E=     -121.7225577264 steps=  129 RMS= 0.73239E-02                               t=     4190.0
guidesymcheck> suggest replacing atom       54 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69920 E=     -122.1013311903 steps=   91 RMS= 0.72535E-02                               t=     4190.1
guidesymcheck> mean and sd:         0.1843006301        0.3538275217 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.4060392883        1.4626592669       -2.9249401819
      39        1.4180940545        1.5939270989       -2.6436513567
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69921 E=     -120.3489654379 steps=   45 RMS= 0.63460E-02                               t=     4190.1
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69922 E=     -121.7545187233 steps=   66 RMS= 0.60445E-02                               t=     4190.1
guidesymcheck> new minimum improves the energy from     -121.5144461     to     -122.1013312    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69923 E=    -122.099056642220     steps=   89 RMS= 0.79616E-02 Markov E=    -122.101331190301     t=     4190.2
guidesymopt> initial guidesym value for identity orientation=    -19.51766922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26448400    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71084016     iterations=     8 aa     -2.29146        -2.08500       -0.326294    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.80035293     iterations=    15 aa     0.235758        0.982366         1.00791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71084016     iterations=    10 aa    -0.106759        0.182889       -0.168495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22994443     iterations=    10 aa     -2.49161        -1.45186        -1.67505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55286802     iterations=    17 aa     -1.18281         1.36293        -1.47885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69337939     iterations=    16 aa      2.61035       -0.785745       -0.482318    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13109532     iterations=    13 aa     0.397176       -0.683875        0.934570E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55286802     iterations=    16 aa     -1.58629        0.105964       -0.293423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70434886     iterations=    11 aa     -1.36455       -0.772547         1.29448    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.80035293     iterations=    13 aa      1.05086        0.445704E-01    -1.36251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.40558157     iterations=     7 aa    -0.420975        -1.85200       -0.456890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13109532     iterations=    15 aa      1.38698         2.18496       -0.932544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22994443     iterations=    13 aa     -1.17404        0.773626E-01     1.40814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22994443     iterations=    12 aa      1.98531       -0.764927        0.586463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69337939     iterations=    10 aa    -0.424681       -0.286072        0.273708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.45101200     iterations=     9 aa      2.14747       -0.407552       -0.128380    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26448400     iterations=    16 aa     -2.06853         1.08767        0.318506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70434886     iterations=     8 aa     0.799494         2.16205         1.99745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22994443     iterations=    19 aa     -1.50353        -2.03549        -1.46218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55286802     iterations=     9 aa      1.47248       -0.696569       -0.879305    
guidesymopt> BEST orientation guidesym value     -22.80035293     for aa      1.050864943        0.4457041149E-01    -1.362513360     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0990566     RMS=    0.7961561005E-02
guidesymcheck> mean and sd:         0.1760563583        0.3830405985 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.4366463827        1.4366463827       -3.5142185388
      39        1.4391636065        1.4391636065       -2.6412377320
      55        1.8647877976        1.8647877976       -3.7300648164
guidesymcheck> suggest replacing atom       55 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69924 E=     -122.1008530849 steps=   54 RMS= 0.78033E-02                               t=     4190.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69925 E=     -120.7748195211 steps=   57 RMS= 0.65019E-02                               t=     4190.3
guidesymcheck> mean and sd:         0.1635165659        0.3394769596 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      58        1.2119342601        1.3295146524       -2.6761697247
      63        1.2345604187        1.3109799544       -3.4289682275
      56        1.2784551878        1.3588957444       -3.7269301920
      55        1.5023389511        3.3671267487       -3.3992155063
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
guidesymcheck> suggest replacing atom       56 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69926 E=     -121.5046896871 steps=   66 RMS= 0.70652E-02                               t=     4190.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
guidesymcheck> suggest replacing atom       63 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69927 E=     -121.3841154197 steps=   83 RMS= 0.71496E-02                               t=     4190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69928 E=    -121.253020048063     steps=  115 RMS= 0.78942E-02 Markov E=    -122.099056642220     t=     4190.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69929 E=    -119.739881906689     steps=  141 RMS= 0.62652E-02 Markov E=    -122.099056642220     t=     4190.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69930 E=    -122.099801760308     steps=   61 RMS= 0.66386E-02 Markov E=    -122.099056642220     t=     4190.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69931 E=    -122.100382606383     steps=   63 RMS= 0.69321E-02 Markov E=    -122.099801760308     t=     4190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69932 E=    -121.120256832639     steps=   98 RMS= 0.66956E-02 Markov E=    -122.100382606383     t=     4190.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69933 E=    -121.415147669214     steps=   92 RMS= 0.56377E-02 Markov E=    -122.100382606383     t=     4190.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69934 E=    -121.526913217770     steps=   67 RMS= 0.76772E-02 Markov E=    -122.100382606383     t=     4190.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69935 E=    -122.088143276632     steps=   72 RMS= 0.71904E-02 Markov E=    -122.100382606383     t=     4190.8
guidesymopt> initial guidesym value for identity orientation=    -19.53320644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26186139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04948740     iterations=    20 aa     0.379102E-01    -1.07036         1.73880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70331473     iterations=    11 aa      2.03399        -2.32330        0.204871    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76327396     iterations=     9 aa      1.03223        -1.58037        -1.05390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73061427     iterations=    13 aa     -2.02385        -1.26793         1.00072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64987829     iterations=     7 aa      1.25718         2.08304         1.97093    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26186139     iterations=     8 aa     0.133671        -2.18094       -0.712187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.50235296     iterations=    18 aa    -0.410745       -0.555932        -1.13380    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.26186139     iterations=    13 aa     -1.02630        -2.16580        -1.23001    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65480795     iterations=     7 aa     0.316017         1.88965         2.00565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04948740     iterations=    13 aa    -0.882051         1.05681        -2.75145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66374868     iterations=     8 aa      1.94913        -1.29356         1.87602    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.37297017     iterations=    14 aa     -1.03911         1.02379         2.78427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65010464     iterations=     9 aa    -0.242128         1.46633        0.405068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06838662     iterations=    16 aa     -1.33357         1.83558       -0.156571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04948740     iterations=    20 aa     0.998042        -1.08716         2.94152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04948740     iterations=    17 aa     -1.00442        0.611358        -2.19704    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06838662     iterations=    11 aa     0.996057        0.728952         2.60302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.50235296     iterations=     7 aa     -1.63558         2.01270        0.585545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65480795     iterations=    20 aa     0.467341         1.79332         1.88783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26186139     iterations=     9 aa     -1.09466        0.241957         1.24064    
guidesymopt> BEST orientation guidesym value     -23.37297017     for aa     -1.039109352         1.023787702         2.784267147     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0881433     RMS=    0.7190390940E-02
guidesymcheck> mean and sd:         0.1564859047        0.4116071999 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.4391301221        1.4391301221       -2.1364973773
      22        1.9950315602        1.9950315602       -3.4064724197
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69936 E=     -122.3914258957 steps=   90 RMS= 0.60500E-02                               t=     4190.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69937 E=     -122.1040587926 steps=   53 RMS= 0.71356E-02                               t=     4190.9
guidesymcheck> mean and sd:         0.1530189938        0.4000831907 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.3862655167        2.8253956388       -2.6354126594
      19        1.9331822426        1.9399838964       -3.2344556579
guidesymcheck> suggest replacing atom       19 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69938 E=     -122.2047402028 steps=   62 RMS= 0.64402E-02                               t=     4190.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69939 E=     -122.1415281042 steps=   70 RMS= 0.75475E-02                               t=     4191.0
guidesymcheck> new minimum improves the energy from     -122.0881433     to     -122.3914259    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69940 E=    -122.391301504378     steps=   55 RMS= 0.67205E-02 Markov E=    -122.391425895721     t=     4191.0
guidesymopt> initial guidesym value for identity orientation=    -19.66849136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30618117    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30801135     iterations=    15 aa     0.106103         1.14481        -1.52254    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30618117     iterations=    17 aa     -2.32713        0.427800        0.587285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.42469147     iterations=    13 aa     0.397239        0.167615         1.27453    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84620501     iterations=    12 aa     0.170873        -2.13368        -1.69469    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30618117     iterations=    19 aa     -2.39336        -1.00820         1.07776    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.94071015     iterations=    13 aa     0.193766        -2.35122        0.935230    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.94071015     iterations=    14 aa    -0.439292         1.10879         2.11056    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30801135     iterations=    14 aa      1.64040        0.832957        -3.13060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30618117     iterations=    24 aa     -1.24032         1.94217       -0.247760    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.94071015     iterations=    12 aa     0.236364        0.975829         1.01004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76686805     iterations=    12 aa     -1.06214         1.65490        -1.48549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30801135     iterations=     8 aa     -1.19653       -0.331854         1.94987    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30801135     iterations=    14 aa     0.654613         1.15852        -2.24890    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17937560     iterations=    14 aa      1.31404        -1.04494         3.09467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17937560     iterations=    11 aa     0.240751        -1.15605         1.97746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75679032     iterations=    19 aa    -0.968826        -1.86559         1.48327    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85051058     iterations=    16 aa    -0.299854        0.305333        -2.85180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84620501     iterations=    10 aa     0.612267        -1.90341        -1.41886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51256472     iterations=     8 aa    -0.903739         1.64781        -1.91959    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30801135     iterations=    10 aa    -0.254371         1.03984       -0.929064    
guidesymopt> BEST orientation guidesym value     -23.94071015     for aa     0.2363643121        0.9758294003         1.010043260     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.3913015     RMS=    0.6720486485E-02
guidesymcheck> mean and sd:         0.0662536099        0.2581673622 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      28        1.1935870644        1.1935870644       -3.5795866315
      22        1.2029296445        1.2029296445       -2.4316537973
      23        1.2726666546        1.2726666546       -3.3814352095
guidesymcheck> suggest replacing atom       23 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69941 E=     -121.0480111102 steps=   77 RMS= 0.75611E-02                               t=     4191.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69942 E=     -122.3908608819 steps=   41 RMS= 0.69458E-02                               t=     4191.1
guidesymcheck> mean and sd:         0.0636268739        0.2466501942 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.0920023317        1.0994382773       -2.2012157786
      56        1.1648019488        1.1776377311       -3.4357493281
      28        1.2442679811        2.4378550454       -3.5813270427
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69943 E=     -121.4459287375 steps=   72 RMS= 0.53087E-02                               t=     4191.1
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69944 E=     -121.9655372022 steps=   70 RMS= 0.68716E-02                               t=     4191.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69945 E=    -122.249761524521     steps=   64 RMS= 0.72128E-02 Markov E=    -122.391301504378     t=     4191.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69946 E=    -122.391900670142     steps=   61 RMS= 0.41697E-02 Markov E=    -122.391301504378     t=     4191.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69947 E=    -122.334336763436     steps=   77 RMS= 0.57474E-02 Markov E=    -122.391900670142     t=     4191.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69948 E=    -122.390304841557     steps=   83 RMS= 0.73562E-02 Markov E=    -122.391900670142     t=     4191.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69949 E=    -121.728452373812     steps=   61 RMS= 0.66634E-02 Markov E=    -122.390304841557     t=     4191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69950 E=    -121.824569133178     steps=   54 RMS= 0.60574E-02 Markov E=    -122.390304841557     t=     4191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69951 E=    -122.391060267276     steps=   57 RMS= 0.60342E-02 Markov E=    -122.390304841557     t=     4191.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69952 E=    -122.392108564131     steps=   60 RMS= 0.70715E-02 Markov E=    -122.391060267276     t=     4191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69953 E=    -122.390813878001     steps=   67 RMS= 0.71898E-02 Markov E=    -122.392108564131     t=     4191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69954 E=    -122.391934973507     steps=   62 RMS= 0.43067E-02 Markov E=    -122.390813878001     t=     4191.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69955 E=    -121.434029287184     steps=   74 RMS= 0.54267E-02 Markov E=    -122.391934973507     t=     4191.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69956 E=    -121.174036885731     steps=  118 RMS= 0.49144E-02 Markov E=    -122.391934973507     t=     4191.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69957 E=    -122.272116526501     steps=  124 RMS= 0.73296E-02 Markov E=    -122.391934973507     t=     4191.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69958 E=    -121.452731381308     steps=  101 RMS= 0.54709E-02 Markov E=    -122.391934973507     t=     4191.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69959 E=    -122.390938010908     steps=   61 RMS= 0.77636E-02 Markov E=    -122.391934973507     t=     4191.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69960 E=    -122.390717116994     steps=   49 RMS= 0.70042E-02 Markov E=    -122.390938010908     t=     4191.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69961 E=    -120.353605915965     steps=  163 RMS= 0.76141E-02 Markov E=    -122.390717116994     t=     4191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69962 E=    -122.391373871667     steps=   55 RMS= 0.49319E-02 Markov E=    -122.390717116994     t=     4191.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69963 E=    -122.391164775106     steps=   64 RMS= 0.73138E-02 Markov E=    -122.391373871667     t=     4192.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69964 E=    -120.583496675544     steps=   86 RMS= 0.77682E-02 Markov E=    -122.391164775106     t=     4192.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69965 E=    -121.599339280530     steps=  117 RMS= 0.79225E-02 Markov E=    -122.391164775106     t=     4192.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69966 E=    -122.390023013274     steps=   59 RMS= 0.79939E-02 Markov E=    -122.391164775106     t=     4192.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69967 E=    -121.780504872217     steps=   75 RMS= 0.77366E-02 Markov E=    -122.390023013274     t=     4192.2
guidesymopt> initial guidesym value for identity orientation=    -19.79812973    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.49708517    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.49708517     iterations=    14 aa     -2.00711         1.90381        -1.44063    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61728197     iterations=    14 aa      2.19211        -1.87892        0.232679E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98932133     iterations=    14 aa    -0.733687        -2.27779        -1.14112    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.49708517     iterations=    15 aa    -0.451908E-01     1.06944         1.51027    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.49708517     iterations=    16 aa     -2.36037        0.400100        -1.01823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.53131687     iterations=    14 aa    -0.141501        -2.41786       -0.452350    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52363804     iterations=     7 aa     -1.15478        -2.41707         1.10543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.41006661     iterations=    10 aa     -1.46136       -0.290055       -0.248072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00856131     iterations=     6 aa     0.663236        -1.11627         2.49471    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82971290     iterations=    16 aa      2.14274        0.666698       -0.139920    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98932133     iterations=    13 aa     0.214115         1.13251        -1.66174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00856131     iterations=    10 aa    -0.991310       -0.128502        -1.09085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04306384     iterations=    12 aa    -0.118831        -1.00825        -1.71813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98932133     iterations=     9 aa    -0.257204         1.01349       -0.882155    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75735608     iterations=    10 aa     -1.24584        -1.04747         1.49103    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00856131     iterations=    13 aa      1.52017         1.58684        0.961461E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04306384     iterations=    11 aa     -2.41834       -0.500097        0.959480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80251920     iterations=    11 aa      1.49352       -0.696863E-01   -0.110625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79239279     iterations=     7 aa      1.69489       -0.881984         1.69981    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75776291     iterations=    10 aa    -0.238430        0.344893        -2.99461    
guidesymopt> BEST orientation guidesym value     -23.49708517     for aa    -0.4519077606E-01     1.069442287         1.510267073     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7805049     RMS=    0.7736632772E-02
guidesymcheck> mean and sd:         0.1205875317        0.3025325645 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      19        1.0803271917        1.0803271917       -3.4181443160
      22        1.0969291110        1.0969291110       -2.4725226636
      13        1.1550564219        1.1550564219       -3.6552107930
       7        1.1981247741        1.1981247741       -3.6556183252
guidesymcheck> suggest replacing atom        7 with missing image for atom       19
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69968 E=     -121.7487258703 steps=  196 RMS= 0.51155E-02                               t=     4192.3
guidesymcheck> suggest replacing atom       19 with missing image for atom        7
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69969 E=     -121.3603284146 steps=   75 RMS= 0.63566E-02                               t=     4192.4
guidesymcheck> mean and sd:         0.1228953781        0.3107182152 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
       7        1.0803271917        2.2784519658       -3.3353086681
      39        1.1387988019        1.1543412310       -2.2975964198
      54        1.1981247741        1.2234205585       -2.9788475604
      53        1.2718700974        1.2747091481       -3.4016513748
guidesymcheck> suggest replacing atom       53 with missing image for atom        7
guidesymcheck> suggest replacing atom       54 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69970 E=     -120.6543246968 steps=  108 RMS= 0.52646E-02                               t=     4192.4
guidesymcheck> suggest replacing atom        7 with missing image for atom       53
guidesymcheck> suggest replacing atom       39 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69971 E=     -121.8862152246 steps=   45 RMS= 0.77415E-02                               t=     4192.4
guidesymcheck> new minimum improves the energy from     -121.7805049     to     -121.8862152    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69972 E=    -122.125703361495     steps=   98 RMS= 0.57609E-02 Markov E=    -121.886215224613     t=     4192.5
guidesymopt> initial guidesym value for identity orientation=    -20.10096657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.63594563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18251357     iterations=    14 aa    -0.294823E-01    -2.36491       -0.921794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14541312     iterations=     9 aa    -0.668737       -0.613903        0.473761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73562702     iterations=     8 aa      1.51668        0.917951       -0.972963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06818218     iterations=     7 aa      1.21645        -1.21283         1.32584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05789687     iterations=    16 aa     0.727166E-01    -1.94284       -0.953022    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.63594563     iterations=     7 aa     0.720503        0.637474       -0.124378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17028140     iterations=    13 aa      1.55121        0.427921        0.411960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27439344     iterations=    10 aa    -0.798597       -0.531991       -0.341419    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.63594563     iterations=     7 aa      1.07967       -0.772415E-01    -1.57745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13217849     iterations=    12 aa     0.731960        -1.05746        0.728078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93331662     iterations=    12 aa     0.442211       -0.541783       -0.438667    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05789687     iterations=     8 aa     0.379126        -1.85801       -0.734113    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09375996     iterations=     8 aa     0.415227E-01     1.11073       -0.956429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15436577     iterations=    17 aa      2.69952        -1.48559       -0.781317E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27439344     iterations=     8 aa     0.444410         2.22557        0.663613    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13217849     iterations=    11 aa     -2.36835        0.498796E-01     1.67780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93331662     iterations=     8 aa     -2.43775        0.505652        0.393785    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06818218     iterations=     9 aa    -0.365377E-01     1.59223        0.146781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27439344     iterations=     9 aa    -0.276578       -0.956163        0.950676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09375996     iterations=     8 aa     0.119210E-01     1.10668       -0.908893    
guidesymopt> BEST orientation guidesym value     -23.63594563     for aa     0.7205029157        0.6374738416       -0.1243775728     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1257034     RMS=    0.5760875456E-02
guidesymcheck> mean and sd:         0.1043157138        0.2593512347 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        0.9694992343        0.9694992343       -3.5497924358
      53        0.9819514397        0.9819514397       -4.0005558011
      55        1.4220195114        1.4220195114       -2.1026837251
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69973 E=     -121.8972547442 steps=   38 RMS= 0.72666E-02                               t=     4192.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69974 E=     -122.3915417580 steps=   52 RMS= 0.76982E-02                               t=     4192.6
guidesymcheck> mean and sd:         0.0989219748        0.2481588167 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.1910185952        2.6130381066       -2.1916080919
      13        1.3675433279        1.4861485184       -3.7953022892
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69975 E=     -121.3644814378 steps=   59 RMS= 0.61846E-02                               t=     4192.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69976 E=     -121.8976690049 steps=   52 RMS= 0.67871E-02                               t=     4192.6
guidesymcheck> new minimum improves the energy from     -122.1257034     to     -122.3915418    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69977 E=    -122.391264262083     steps=   59 RMS= 0.65982E-02 Markov E=    -122.391541757994     t=     4192.7
guidesymopt> initial guidesym value for identity orientation=    -19.77269061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.16112978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87168455     iterations=    12 aa     0.401432E-01    0.831141E-01    0.343065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.31836402     iterations=    18 aa     -1.58287        -1.33924         1.62603    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.16112978     iterations=    16 aa     -1.12014         2.98173        -1.50393    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03765318     iterations=    16 aa    -0.281746       -0.116247       -0.406608    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.16112978     iterations=    21 aa     -1.01968        -1.95723        0.345632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14286765     iterations=    11 aa     0.156964        -1.13329         1.81906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14286765     iterations=     9 aa     -2.50271         1.69141         1.54253    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.16112978     iterations=     8 aa      1.10302       -0.528213        -2.22498    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.16112978     iterations=    13 aa     -2.20312         1.44042        -1.33411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10910810     iterations=    13 aa     -2.39269       -0.958202         1.12752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85574706     iterations=    14 aa      2.62191         1.26279        -1.26346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03765318     iterations=    11 aa    -0.296471       -0.832748E-01   -0.639734    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10910810     iterations=     8 aa     0.922655         2.38478        -1.10082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87123171     iterations=    11 aa     -1.04867        -1.51099         1.41396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03765318     iterations=     9 aa      2.87095        0.140259       -0.228139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97726849     iterations=    11 aa      1.25933        -1.28844       -0.819535    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.16112978     iterations=    19 aa     0.816218        0.511855       -0.411789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14286765     iterations=     9 aa     0.355788        -1.15855         2.09900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03947640     iterations=     8 aa     -1.73825         1.01006         1.18963    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03947640     iterations=     8 aa     -1.44396       -0.803939        -2.02107    
guidesymopt> BEST orientation guidesym value     -24.16112978     for aa     -2.232166920       -0.4057550924       -0.6670863413     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3912643     RMS=    0.6598212274E-02
guidesymcheck> mean and sd:         0.0580492772        0.2319567644 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.9509996448        0.9509996448       -3.3518908538
      55        1.0964009992        1.0964009992       -2.1908920790
      54        1.2264072170        1.2264072170       -3.4099342720
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69978 E=     -122.3997193288 steps=   72 RMS= 0.70200E-02                               t=     4192.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69979 E=     -122.3910905443 steps=   35 RMS= 0.65261E-02                               t=     4192.8
guidesymcheck> mean and sd:         0.0596105037        0.2378244335 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      19        1.0964009992        1.1275779221       -3.3284777088
      22        1.0965716401        2.0475712849       -3.3440641611
       7        1.1807537137        1.1884944224       -2.4268448692
guidesymcheck> suggest replacing atom        7 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69980 E=     -122.3338904579 steps=   45 RMS= 0.68833E-02                               t=     4192.8
guidesymcheck> suggest replacing atom       19 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69981 E=     -121.7543910822 steps=   45 RMS= 0.77204E-02                               t=     4192.8
guidesymcheck> new minimum improves the energy from     -122.3912643     to     -122.3997193    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69982 E=    -121.688451211009     steps=   51 RMS= 0.79707E-02 Markov E=    -122.399719328792     t=     4192.9
guidesymopt> initial guidesym value for identity orientation=    -19.78558646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.10483230    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.10483230     iterations=    13 aa    -0.656719        -2.14046        0.548777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86792917     iterations=    20 aa      3.03281         1.05951        0.783497E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.26530933     iterations=     9 aa     -1.51011        0.517075E-01    -2.41825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59082102     iterations=     6 aa    -0.456131E-01    -1.19240        -2.77762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98043850     iterations=    16 aa    -0.424689        -2.30180        -1.99298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03579352     iterations=     9 aa      2.28303         1.70111        0.220016E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02744374     iterations=    10 aa      2.03922        0.955409        -1.68026    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.10483230     iterations=    25 aa      1.10105       -0.284540        -1.88295    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.10483230     iterations=    15 aa      2.82209        -1.31360         1.51569    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.10483230     iterations=    14 aa    -0.730836        -2.10802        0.509732    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.10483230     iterations=    14 aa    -0.237708        -2.27937        0.753137    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.10483230     iterations=     7 aa      1.05477        0.930130E-03    -1.42970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83816263     iterations=     9 aa     0.518013         1.46242       -0.433097    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83181316     iterations=    12 aa    -0.756388        -1.40816       -0.821598    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13583918     iterations=    10 aa    -0.152052         1.06106        -1.10246    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02744374     iterations=     8 aa     0.380681        -1.26553        0.216213    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.10483230     iterations=    10 aa     0.948517        0.293890       -0.884848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83181316     iterations=    13 aa    -0.989636        -1.30808        -1.05925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85959972     iterations=    19 aa      1.13863        -1.22056        -1.31604    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12669749     iterations=    14 aa     0.753849        -1.15898         2.56464    
guidesymopt> BEST orientation guidesym value     -24.10483230     for aa      2.822088046        -1.313597066         1.515693960     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.3997193     RMS=    0.7970703314E-02
guidesymcheck> mean and sd:         0.0607284644        0.2333268376 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.8542643791        0.8542643791       -3.3059971489
      55        1.1281239619        1.1281239619       -2.1905443084
      58        1.2797610016        1.2797610016       -3.4068405115
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69983 E=     -122.4007639424 steps=   69 RMS= 0.60066E-02                               t=     4192.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69984 E=     -122.3908549562 steps=   32 RMS= 0.78728E-02                               t=     4193.0
guidesymcheck> mean and sd:         0.0646637131        0.2480268590 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      19        1.1281239619        1.2226248201       -3.3342100220
       7        1.1391817179        1.1431552524       -2.4527358242
      22        1.2466995799        2.1009639590       -3.3311009093
guidesymcheck> suggest replacing atom       22 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69985 E=     -122.3918029757 steps=   40 RMS= 0.72864E-02                               t=     4193.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69986 E=     -121.7545984850 steps=   73 RMS= 0.72512E-02                               t=     4193.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69987 E=    -121.355511985001     steps=   63 RMS= 0.66888E-02 Markov E=    -122.399719328792     t=     4193.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69988 E=    -121.842115670069     steps=   65 RMS= 0.75516E-02 Markov E=    -122.399719328792     t=     4193.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69989 E=    -121.712339417726     steps=   62 RMS= 0.72877E-02 Markov E=    -122.399719328792     t=     4193.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69990 E=    -122.391033671414     steps=   57 RMS= 0.54449E-02 Markov E=    -122.399719328792     t=     4193.1
guidesymopt> initial guidesym value for identity orientation=    -19.84848929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.16118630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14146325     iterations=     9 aa      1.71698         2.14311        -1.29943    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89741148     iterations=     9 aa      2.24782        0.207299       -0.287935    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.16118630     iterations=    15 aa      1.07594       -0.102287        -1.60583    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91140152     iterations=     9 aa      2.10958         2.42133        0.229574E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14146325     iterations=    17 aa    -0.348245         2.31346       -0.652768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.63080794     iterations=    10 aa     -1.55354        -2.03003        0.926436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17498274     iterations=    11 aa      2.23290        0.261522       -0.669758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58575116     iterations=    12 aa     -1.73158        0.530613        -1.65544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89741148     iterations=    11 aa      1.62907         1.59520        0.444863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17498274     iterations=    10 aa    -0.328513       -0.964380        0.970100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07097891     iterations=    10 aa    -0.328329        0.284937E-01    -1.33030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07097891     iterations=    11 aa    -0.221826       -0.212521        0.356863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14146325     iterations=    16 aa     0.675363       -0.580621        0.160410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01261852     iterations=    10 aa     -1.30596        0.566368       -0.293701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07097891     iterations=    10 aa     0.483861E-01   -0.375695         2.20865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07097891     iterations=    10 aa    -0.325786        0.197748        -2.23813    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.16118630     iterations=    13 aa     0.825614        0.498459       -0.442860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14146325     iterations=    18 aa     0.107213       -0.948009        -1.23053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92208237     iterations=    12 aa      1.69858        0.880338        -1.67020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91140152     iterations=     8 aa      2.91299        -1.19497        0.111479    
guidesymopt> BEST orientation guidesym value     -24.16118630     for aa     0.8256139814        0.4984587629       -0.4428601327     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3910337     RMS=    0.5444919191E-02
guidesymcheck> mean and sd:         0.0593667112        0.2366847090 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      19        1.0876037463        1.0876037463       -3.3350333001
      22        1.0944944074        1.0944944074       -3.3514751288
       7        1.1756251683        1.1756251683       -2.4202260323
guidesymcheck> suggest replacing atom        7 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69991 E=     -122.3344472115 steps=   44 RMS= 0.55082E-02                               t=     4193.2
guidesymcheck> suggest replacing atom       19 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69992 E=     -121.7548406646 steps=   45 RMS= 0.58200E-02                               t=     4193.2
guidesymcheck> mean and sd:         0.0579042419        0.2312048630 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.9535024935        2.0479969009       -3.2086997677
      55        1.0876037463        1.0957057972       -3.1106410706
      58        1.2230190467        1.2547462529       -3.4105416392
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69993 E=     -122.4000942683 steps=   73 RMS= 0.65429E-02                               t=     4193.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69994 E=     -122.3903645952 steps=   31 RMS= 0.67207E-02                               t=     4193.3
guidesymcheck> new minimum improves the energy from     -122.3910337     to     -122.4000943    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      69995 E=    -121.552479810505     steps=   69 RMS= 0.70553E-02 Markov E=    -122.400094268258     t=     4193.3
guidesymopt> initial guidesym value for identity orientation=    -19.86517278    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.10294117    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.10294117     iterations=    17 aa      1.82365        -2.05105         1.42316    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.10294117     iterations=    14 aa    -0.420186        -2.22743        0.667848    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.10294117     iterations=     9 aa     0.763567        0.582609       -0.238433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07846316     iterations=    11 aa    -0.143674       -0.274069         1.02173    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.10294117     iterations=    15 aa     -1.93779        -1.04606       -0.322686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07846316     iterations=     8 aa    -0.253157        0.385178        -3.09107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92497890     iterations=    12 aa      1.12981         1.30757        -1.12617    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.10294117     iterations=    11 aa     -1.31243        -1.75128        0.166034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02004353     iterations=     8 aa    -0.159629         1.77470        -1.97376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91431876     iterations=    17 aa     0.791670       -0.366444         1.27427    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.10294117     iterations=    18 aa    -0.792489        -2.07873        0.476889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62974194     iterations=     8 aa    -0.301299        -2.85976         1.23175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.49562720     iterations=     7 aa     -2.18905       -0.720973        -1.67954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54148381     iterations=    18 aa     0.266878        0.122977         1.42589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92497890     iterations=    14 aa     -1.31866         1.16346         1.24479    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92219984     iterations=     8 aa      1.42223        -1.33192        0.255747E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.10294117     iterations=    14 aa     -2.17420         1.51411        -1.35330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15503481     iterations=    11 aa    -0.986715         1.06587        -2.71455    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91431876     iterations=     8 aa    -0.289565E-01   -0.842140       -0.933009    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.10294117     iterations=    16 aa     0.132714E-01     1.05421         1.42368    
guidesymopt> BEST orientation guidesym value     -24.10294117     for aa     0.7635666006        0.5826087823       -0.2384329020     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.4000943     RMS=    0.7055336406E-02
guidesymcheck> mean and sd:         0.0651686823        0.2498850883 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      19        1.1284237888        1.1284237888       -3.3355079210
       7        1.1459324154        1.1459324154       -2.5155420162
      22        1.2657743730        1.2657743730       -3.3029770960
guidesymcheck> suggest replacing atom       22 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69996 E=     -122.3916455077 steps=   44 RMS= 0.58989E-02                               t=     4193.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69997 E=     -121.7540869970 steps=   74 RMS= 0.66067E-02                               t=     4193.4
guidesymcheck> mean and sd:         0.0607678409        0.2329425199 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.8555379864        2.1213123594       -3.2091620888
      55        1.1284237888        1.1321057315       -3.1056860588
      54        1.2745149531        1.3711416084       -3.4167997169
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69998 E=     -122.4002924221 steps=   68 RMS= 0.64865E-02                               t=     4193.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      69999 E=     -122.3914467955 steps=   35 RMS= 0.62687E-02                               t=     4193.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70000 E=    -120.663320505927     steps=   53 RMS= 0.79282E-02 Markov E=    -122.400094268258     t=     4193.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70001 E=    -121.362549301325     steps=   82 RMS= 0.70801E-02 Markov E=    -122.400094268258     t=     4193.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70002 E=    -122.391511216078     steps=   47 RMS= 0.65907E-02 Markov E=    -122.400094268258     t=     4193.6
guidesymopt> initial guidesym value for identity orientation=    -19.93351150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.15873468    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.56547519     iterations=     8 aa    -0.710935        -3.05677        0.454081    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.15873468     iterations=    13 aa     -1.30681        -1.75804        0.167990    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19304709     iterations=    13 aa    -0.791401       -0.572344       -0.174190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93600238     iterations=     5 aa     -1.26517        0.218734         1.05944    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.15873468     iterations=    25 aa     0.301274        0.944205        0.881568    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.15873468     iterations=     9 aa     0.276620        0.956109        0.931422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21954586     iterations=    12 aa     -1.14242       -0.777651         2.50980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.42868984     iterations=    10 aa    -0.366330        0.254425         1.56509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09327068     iterations=    11 aa    -0.318762        0.272952        -2.49474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09327068     iterations=    15 aa    -0.308672        0.306390        -2.63931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93600238     iterations=    10 aa      1.78396       -0.805119        0.475480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.31632162     iterations=    11 aa     0.262264         2.10488        -1.71202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10382598     iterations=    13 aa    -0.316077        -1.28810       -0.699522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96226729     iterations=     9 aa     0.195484E-01    0.420336E-01   -0.406866    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19304709     iterations=    13 aa     -1.10054        0.446690        -2.00227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15934283     iterations=    16 aa      1.02669        0.225868         1.85269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15934283     iterations=    11 aa     -2.36737        -1.02511         1.14903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21954586     iterations=    13 aa     0.448608         1.13800        -2.03497    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.15873468     iterations=    10 aa      1.04921       -0.907481        -2.67011    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03630937     iterations=    15 aa    -0.812761         1.33235        -1.29116    
guidesymopt> BEST orientation guidesym value     -24.15873468     for aa      1.049210823       -0.9074805838        -2.670112786     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3915112     RMS=    0.6590679341E-02
guidesymcheck> mean and sd:         0.0599523682        0.2387375331 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      19        1.1007324811        1.1007324811       -3.3435804938
      22        1.1035308926        1.1035308926       -3.3490230262
       7        1.1825305928        1.1825305928       -2.4310422554
guidesymcheck> suggest replacing atom        7 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70003 E=     -122.3338596549 steps=   45 RMS= 0.78599E-02                               t=     4193.6
guidesymcheck> suggest replacing atom       19 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70004 E=     -121.7546101963 steps=   45 RMS= 0.67984E-02                               t=     4193.7
guidesymcheck> mean and sd:         0.0581352247        0.2318146468 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.9434570099        2.0469879025       -3.2113964975
      55        1.1007324811        1.1081457467       -3.1067095446
      54        1.2263072936        1.2592886217       -3.4162320939
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70005 E=     -122.4007769647 steps=   69 RMS= 0.66171E-02                               t=     4193.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70006 E=     -122.3915080021 steps=   39 RMS= 0.54639E-02                               t=     4193.7
guidesymcheck> new minimum improves the energy from     -122.3915112     to     -122.4007770    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70007 E=    -121.640216075325     steps=   56 RMS= 0.39536E-02 Markov E=    -122.400776964666     t=     4193.8
guidesymopt> initial guidesym value for identity orientation=    -19.93666217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.09966664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17186000     iterations=     7 aa    -0.545517       -0.833965        0.505355    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56828136     iterations=    10 aa    -0.841804        -1.05243        0.987167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04052976     iterations=    13 aa     -1.42244        0.140026        0.208993    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13159593     iterations=    15 aa    -0.451882        -1.03463        -2.18192    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.09966664     iterations=    16 aa     -2.13534       -0.662608       -0.535596    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.09966664     iterations=    21 aa     0.995184        -1.10704        -2.86306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92397903     iterations=    12 aa      2.26465       -0.388881       -0.571041    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13159593     iterations=    11 aa      1.01011        0.768401         2.62171    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03015755     iterations=     8 aa     -2.27445        0.172578        -2.35001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19707351     iterations=    13 aa      2.31233        0.850029         1.23169    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.09966664     iterations=     8 aa     -2.17944       -0.551433       -0.592740    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.09966664     iterations=     9 aa     0.829805        -2.34312         1.16798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57890800     iterations=    13 aa    -0.493534E-01   -0.383879        -2.71550    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.09966664     iterations=    18 aa      1.35688        -2.23282         1.31984    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92397903     iterations=     9 aa      2.23915        0.217214       -0.290294    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19707351     iterations=    18 aa      1.39832        -1.62378       -0.637980E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10455377     iterations=    10 aa     0.620073        -1.15536        0.556073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19707351     iterations=    11 aa      1.10828        -1.84667       -0.262266    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.09966664     iterations=    17 aa     0.820345        0.509296       -0.414312    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19707351     iterations=    10 aa     0.704695         1.12711        -2.36139    
guidesymopt> BEST orientation guidesym value     -24.09966664     for aa     0.8298050993        -2.343117363         1.167982205     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4007770     RMS=    0.3953572879E-02
guidesymcheck> mean and sd:         0.0606004273        0.2319252877 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.8563976825        0.8563976825       -3.3053354199
      55        1.1200129568        1.1200129568       -2.1833217975
      58        1.2692482450        1.2692482450       -3.4055643994
guidesymcheck> suggest replacing atom       58 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70008 E=     -122.3998899785 steps=   68 RMS= 0.65632E-02                               t=     4193.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70009 E=     -122.3910629252 steps=   46 RMS= 0.60621E-02                               t=     4193.9
guidesymcheck> mean and sd:         0.0646852779        0.2474983067 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      19        1.1200129568        1.2137112215       -3.3299874195
       7        1.1391163944        1.1434649754       -2.4334745086
      22        1.2479599710        2.1043576535       -3.3381419549
guidesymcheck> suggest replacing atom       22 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70010 E=     -122.3914265317 steps=   45 RMS= 0.70659E-02                               t=     4193.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70011 E=     -121.7540039826 steps=   82 RMS= 0.69979E-02                               t=     4193.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70012 E=    -122.262817858555     steps=   59 RMS= 0.76982E-02 Markov E=    -122.400776964666     t=     4194.0
guidesymopt> initial guidesym value for identity orientation=    -20.01815780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.36346527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59434022     iterations=     9 aa      1.79315       -0.962118        -1.86396    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01385289     iterations=    18 aa    -0.769495       -0.617066       -0.949712E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00885889     iterations=     8 aa      1.42938       -0.917300       -0.840820    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.36346527     iterations=    15 aa      2.20419        -1.80303         1.50344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04268627     iterations=    19 aa    -0.415655        0.919131       -0.455013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09624869     iterations=     8 aa     -2.20732        0.708549        0.498905    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.36346527     iterations=    20 aa     0.868285        -2.31213         1.18284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01385289     iterations=    14 aa      2.21800        -1.17491        -1.26383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09624869     iterations=     6 aa      1.01617        0.418101         2.17442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09624869     iterations=    21 aa     -2.03029         1.05630        0.325769    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.36346527     iterations=    20 aa     0.681280        0.696699       -0.838456E-02
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.36346527     iterations=    12 aa      2.39068        -1.66976         1.52527    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.36346527     iterations=    11 aa     -1.32291        -1.72024        0.130886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06544345     iterations=    19 aa    -0.428718        -1.32227       -0.782026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11180729     iterations=    20 aa    -0.579585E-01    0.261237E-01     1.79389    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.36346527     iterations=    14 aa     -2.21123       -0.428554       -0.683350    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.36346527     iterations=    10 aa     0.667445E-01     1.05214         1.29145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86706580     iterations=    19 aa    -0.786290        0.955763       -0.213687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96892465     iterations=    12 aa     0.566645         1.50986       -0.510600    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.36346527     iterations=    12 aa     -2.16223       -0.565946       -0.614052    
guidesymopt> BEST orientation guidesym value     -23.36346527     for aa     0.8682850224        -2.312132297         1.182844047     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.2628179     RMS=    0.7698207554E-02
guidesymcheck> mean and sd:         0.1285959826        0.3110490832 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.0733792397        1.0733792397       -2.4406967337
      55        1.9552410356        1.9552410356       -3.3848267220
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70013 E=     -122.2637381174 steps=   43 RMS= 0.63643E-02                               t=     4194.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70014 E=     -122.2631684831 steps=   67 RMS= 0.76141E-02                               t=     4194.1
guidesymcheck> mean and sd:         0.1259473286        0.2985180709 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.0963892171        1.1210331167       -2.4410007742
      55        1.8091066737        3.7643477094       -3.4169971107
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70015 E=     -122.0375815996 steps=   30 RMS= 0.65079E-02                               t=     4194.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70016 E=     -121.3375107286 steps=   50 RMS= 0.78228E-02                               t=     4194.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70017 E=    -119.663211711456     steps=  142 RMS= 0.67820E-02 Markov E=    -122.262817858555     t=     4194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70018 E=    -119.969084278308     steps=   75 RMS= 0.51364E-02 Markov E=    -122.262817858555     t=     4194.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70019 E=    -122.262666517912     steps=   49 RMS= 0.78256E-02 Markov E=    -122.262817858555     t=     4194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70020 E=    -121.910479298535     steps=   74 RMS= 0.58452E-02 Markov E=    -122.262666517912     t=     4194.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70021 E=    -121.249151164049     steps=   99 RMS= 0.75129E-02 Markov E=    -122.262666517912     t=     4194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70022 E=    -121.347528513506     steps=   61 RMS= 0.43010E-02 Markov E=    -122.262666517912     t=     4194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70023 E=    -122.264088684816     steps=   49 RMS= 0.64826E-02 Markov E=    -122.262666517912     t=     4194.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70024 E=    -121.695508819824     steps=   73 RMS= 0.41053E-02 Markov E=    -122.264088684816     t=     4194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70025 E=    -121.811841066453     steps=   67 RMS= 0.56866E-02 Markov E=    -122.264088684816     t=     4194.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70026 E=    -122.136057888033     steps=   51 RMS= 0.66258E-02 Markov E=    -122.264088684816     t=     4194.5
guidesymopt> initial guidesym value for identity orientation=    -19.96856608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.36303927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60541561     iterations=     9 aa     0.569193E-01     2.35201        0.331547    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.36303927     iterations=    14 aa     0.839636        0.515899       -0.454893    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93746834     iterations=    12 aa     0.400948        -1.94899       -0.786991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03317598     iterations=     8 aa      1.67239       -0.221835        0.194564    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.36303927     iterations=    10 aa     -2.06896       -0.775558       -0.499520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02068076     iterations=    10 aa      2.31721       -0.492765        -1.00063    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02068076     iterations=    11 aa      2.31169       -0.617660        -1.04854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97295753     iterations=    15 aa    -0.808690         1.59067        -1.67841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02068076     iterations=    13 aa     -1.07606        0.110898        -1.49409    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.36303927     iterations=    15 aa     -1.03178         1.03464         2.75209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.45189170     iterations=     8 aa     0.197892        0.413328         2.54384    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77620638     iterations=     9 aa     -2.18873        0.830956        0.526931E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93746834     iterations=     8 aa    -0.844073        -2.09035        -1.47726    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05946903     iterations=     7 aa    -0.209235       -0.266296        0.856377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10454184     iterations=    15 aa     0.591695         1.75871       -0.677786    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03317598     iterations=    16 aa     0.835343         2.06580         1.97567    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02068076     iterations=    10 aa      2.31312       -0.594330        -1.03973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08759050     iterations=    10 aa     -2.61627         1.81629       -0.994956E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08759050     iterations=    13 aa    -0.139688E-01    0.759931E-01    0.330330    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.36303927     iterations=    13 aa     -2.22727       -0.369931       -0.709975    
guidesymopt> BEST orientation guidesym value     -23.36303927     for aa     -2.227268224       -0.3699308210       -0.7099749026     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1360579     RMS=    0.6625793622E-02
guidesymcheck> mean and sd:         0.1479733329        0.3650174269 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.4817970416        1.4817970416       -3.4091245149
       7        1.6926697698        1.6926697698       -2.4927905638
      55        1.8170753863        1.8170753863       -2.9358714995
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70027 E=     -122.0376219395 steps=   30 RMS= 0.61897E-02                               t=     4194.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70028 E=     -120.9939307467 steps=   88 RMS= 0.78988E-02                               t=     4194.6
guidesymcheck> mean and sd:         0.1323811716        0.3028379018 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.1521317140        1.2275269949       -3.4047889557
      55        1.3850957932        3.2021711795       -2.5594201163
      54        1.4817970416        1.5320532253       -3.1402441665
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70029 E=     -121.7849532411 steps=   52 RMS= 0.68479E-02                               t=     4194.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70030 E=     -121.5064613908 steps=   34 RMS= 0.78603E-02                               t=     4194.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70031 E=    -121.438973385240     steps=   75 RMS= 0.66290E-02 Markov E=    -122.136057888033     t=     4194.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70032 E=    -122.262360064678     steps=   62 RMS= 0.72849E-02 Markov E=    -122.136057888033     t=     4194.7
guidesymopt> initial guidesym value for identity orientation=    -19.85300487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.23429075    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16046024     iterations=    13 aa      1.02537        0.584143         2.39635    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98238668     iterations=     9 aa    -0.758664       -0.539070       -0.188359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.43459739     iterations=    12 aa     0.520190         1.54616         2.25571    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.23429075     iterations=    13 aa     -1.83831        -1.16664       -0.267918    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.23429075     iterations=    21 aa     0.963358        0.313992       -0.887719    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88539812     iterations=    14 aa    -0.392873        0.256641        -2.05365    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.23429075     iterations=    17 aa     -1.55850        -1.50294       -0.367815E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.23429075     iterations=    10 aa     -2.29251       -0.111136       -0.831881    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96208544     iterations=    11 aa    -0.786556         3.11832       -0.636883E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.23429075     iterations=    14 aa    -0.234801        -2.25530        0.746023    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88814142     iterations=    11 aa     -1.01182         1.34155        -1.43444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93824429     iterations=     7 aa      1.39092         1.04165        -1.35695    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83769721     iterations=    11 aa      2.35395        0.215458       -0.426131    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.23429075     iterations=    30 aa     -2.33076        0.124812       -0.933852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.44053193     iterations=     8 aa    -0.805941       -0.688054         1.30082    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93160622     iterations=     7 aa     -1.63821         1.07975         1.12415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16046024     iterations=    13 aa     -1.14671         1.95572       -0.265349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05247365     iterations=    19 aa    -0.595212E-01     1.05212        -1.13327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96208544     iterations=    13 aa     -3.04709       -0.591287       -0.119742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73335678     iterations=     8 aa     -1.92570         1.64612         1.72455    
guidesymopt> BEST orientation guidesym value     -23.23429075     for aa      1.054751599        0.8990387112E-01    -1.305131358     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2623601     RMS=    0.7284943215E-02
guidesymcheck> mean and sd:         0.1442602376        0.3327982669 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.2071997567        1.2071997567       -3.2010641102
      55        1.7909741997        1.7909741997       -3.3999401754
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70033 E=     -120.7875298614 steps=   47 RMS= 0.68586E-02                               t=     4194.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70034 E=     -121.6075270867 steps=   55 RMS= 0.67213E-02                               t=     4194.8
guidesymcheck> mean and sd:         0.1420119729        0.3376872632 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.2920455814        2.4992453381       -3.2528161043
      55        1.9182747598        3.7092489594       -3.3328364626
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70035 E=     -122.1361055369 steps=   75 RMS= 0.55472E-02                               t=     4194.9
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70036 E=     -121.3800130421 steps=  104 RMS= 0.48468E-02                               t=     4194.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70037 E=    -121.060583042923     steps=  142 RMS= 0.58075E-02 Markov E=    -122.262360064678     t=     4195.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70038 E=    -119.966259850664     steps=   88 RMS= 0.67920E-02 Markov E=    -122.262360064678     t=     4195.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70039 E=    -120.039412968140     steps=  142 RMS= 0.67782E-02 Markov E=    -122.262360064678     t=     4195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70040 E=    -122.264190118034     steps=   46 RMS= 0.63257E-02 Markov E=    -122.262360064678     t=     4195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70041 E=    -121.865588082558     steps=   74 RMS= 0.52524E-02 Markov E=    -122.264190118034     t=     4195.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70042 E=    -119.595225020106     steps=   96 RMS= 0.78731E-02 Markov E=    -122.264190118034     t=     4195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70043 E=    -120.745994949453     steps=   66 RMS= 0.75011E-02 Markov E=    -122.264190118034     t=     4195.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70044 E=    -122.263268317049     steps=   65 RMS= 0.71381E-02 Markov E=    -122.264190118034     t=     4195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70045 E=    -121.823916773107     steps=   81 RMS= 0.40021E-02 Markov E=    -122.263268317049     t=     4195.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70046 E=    -121.941044629550     steps=   85 RMS= 0.65761E-02 Markov E=    -122.263268317049     t=     4195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70047 E=    -121.773093376117     steps=   91 RMS= 0.43730E-02 Markov E=    -122.263268317049     t=     4195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70048 E=    -122.263607238375     steps=   48 RMS= 0.70952E-02 Markov E=    -122.263268317049     t=     4195.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70049 E=    -122.263241698990     steps=   48 RMS= 0.73925E-02 Markov E=    -122.263607238375     t=     4195.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70050 E=    -121.192174435841     steps=   49 RMS= 0.54621E-02 Markov E=    -122.263241698990     t=     4195.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70051 E=    -121.850412914684     steps=  101 RMS= 0.59962E-02 Markov E=    -122.263241698990     t=     4195.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70052 E=    -121.521427802378     steps=   53 RMS= 0.66484E-02 Markov E=    -122.263241698990     t=     4195.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70053 E=    -121.161466513341     steps=   51 RMS= 0.64171E-02 Markov E=    -122.263241698990     t=     4195.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70054 E=    -122.263241239226     steps=   50 RMS= 0.66293E-02 Markov E=    -122.263241698990     t=     4195.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70055 E=    -122.263960065574     steps=   51 RMS= 0.64732E-02 Markov E=    -122.263241239226     t=     4195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70056 E=    -121.857538912748     steps=   58 RMS= 0.68618E-02 Markov E=    -122.263960065574     t=     4195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70057 E=    -122.264072278077     steps=   45 RMS= 0.67948E-02 Markov E=    -122.263960065574     t=     4195.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70058 E=    -122.263640380881     steps=   52 RMS= 0.69096E-02 Markov E=    -122.264072278077     t=     4195.9
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70059 E=    -122.263741290655     steps=   87 RMS= 0.73953E-02 Markov E=    -122.263640380881     t=     4195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70060 E=    -122.263833574179     steps=   50 RMS= 0.69741E-02 Markov E=    -122.263741290655     t=     4195.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70061 E=    -120.493497293005     steps=   80 RMS= 0.63288E-02 Markov E=    -122.263833574179     t=     4196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70062 E=    -120.921361874631     steps=   78 RMS= 0.77638E-02 Markov E=    -122.263833574179     t=     4196.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70063 E=    -120.209128764963     steps=   56 RMS= 0.59412E-02 Markov E=    -122.263833574179     t=     4196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70064 E=    -121.614601968766     steps=   73 RMS= 0.69350E-02 Markov E=    -122.263833574179     t=     4196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70065 E=    -120.594203496592     steps=   73 RMS= 0.47752E-02 Markov E=    -122.263833574179     t=     4196.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70066 E=    -121.288577543622     steps=   58 RMS= 0.50501E-02 Markov E=    -122.263833574179     t=     4196.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70067 E=    -122.263389157533     steps=   61 RMS= 0.79388E-02 Markov E=    -122.263833574179     t=     4196.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70068 E=    -120.509511262766     steps=   78 RMS= 0.76714E-02 Markov E=    -122.263389157533     t=     4196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70069 E=    -122.264073019456     steps=   59 RMS= 0.76467E-02 Markov E=    -122.263389157533     t=     4196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70070 E=    -122.264098908402     steps=   68 RMS= 0.70186E-02 Markov E=    -122.264073019456     t=     4196.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70071 E=    -122.264180539161     steps=   80 RMS= 0.65245E-02 Markov E=    -122.264098908402     t=     4196.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70072 E=    -122.263687575825     steps=   46 RMS= 0.70505E-02 Markov E=    -122.264180539161     t=     4196.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70073 E=    -121.718271387364     steps=   96 RMS= 0.66122E-02 Markov E=    -122.263687575825     t=     4196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70074 E=    -121.898776574869     steps=   58 RMS= 0.79884E-02 Markov E=    -122.263687575825     t=     4196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70075 E=    -122.264025407062     steps=   59 RMS= 0.61830E-02 Markov E=    -122.263687575825     t=     4196.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70076 E=    -122.262535905832     steps=   82 RMS= 0.76575E-02 Markov E=    -122.264025407062     t=     4196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70077 E=    -121.156969582109     steps=   59 RMS= 0.76069E-02 Markov E=    -122.262535905832     t=     4196.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70078 E=    -121.381649443967     steps=   67 RMS= 0.66199E-02 Markov E=    -122.262535905832     t=     4196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70079 E=    -122.264048140435     steps=   82 RMS= 0.71575E-02 Markov E=    -122.262535905832     t=     4196.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70080 E=    -121.748850959482     steps=   74 RMS= 0.64208E-02 Markov E=    -122.264048140435     t=     4196.7
guidesymopt> initial guidesym value for identity orientation=    -19.61250161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11020541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08841418     iterations=     8 aa    -0.309787        -1.06705        0.988138    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.64531973     iterations=     9 aa     -2.28916       -0.123820       -0.821002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08841418     iterations=    15 aa    -0.736574       -0.763966        0.115580    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.64531973     iterations=    12 aa      2.63601        -1.46922         1.54457    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.64531973     iterations=    13 aa     -1.49848         2.63003        -1.54524    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76415728     iterations=    17 aa      1.32696         1.05629        0.717303    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08841418     iterations=    14 aa      2.13799        -1.25455        -1.38826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77731231     iterations=     8 aa      2.13167       -0.145787        -1.93652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76415728     iterations=    20 aa     -1.47177        0.502728       -0.844774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76415728     iterations=    15 aa     0.691458        -2.07679        -2.01499    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83158018     iterations=    12 aa     -1.34437         1.13646         1.48431    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.50054567     iterations=     7 aa     -2.06791         1.74411        0.787931E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76415728     iterations=    11 aa    -0.922072         1.63046        -1.91961    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76415728     iterations=    10 aa     0.885730        -1.89799        -1.88801    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.64531973     iterations=    17 aa    -0.888016         1.07310         2.61057    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11020541     iterations=    12 aa    -0.244886        0.934345       -0.859057    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.64531973     iterations=    18 aa    -0.987157         3.08924        -1.52228    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08841418     iterations=    33 aa      1.66645        -2.25512        -1.63520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.47808787     iterations=    12 aa    -0.485626        0.120195E-01    0.805497    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.64531973     iterations=    14 aa    -0.271893         1.11804         1.84133    
guidesymopt> BEST orientation guidesym value     -22.64531973     for aa     -1.498479603         2.630028801        -1.545241172     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7488510     RMS=    0.6420755576E-02
guidesymcheck> mean and sd:         0.1995634154        0.4053152538 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.4365369654        2.4365369654       -3.4240258530
guidesymcheck> mean and sd:         0.1791606395        0.3194388108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.2299098945        2.2848720942       -3.3837988755
      55        1.4996388433        3.9361758086       -3.4240258530
guidesymcheck> suggest replacing atom       55 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70081 E=     -121.7508459571 steps=   54 RMS= 0.63466E-02                               t=     4196.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70082 E=     -121.0009359121 steps=   59 RMS= 0.58633E-02                               t=     4196.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70083 E=    -121.045913309272     steps=   66 RMS= 0.69924E-02 Markov E=    -121.748850959482     t=     4196.9
guidesymopt> initial guidesym value for identity orientation=    -20.11145849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.67986691    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55098088     iterations=    10 aa     -1.14516         2.01760        -1.16993    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81702345     iterations=    13 aa    -0.430235       -0.164392       -0.114030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75500029     iterations=    14 aa     -1.62333       -0.436133        -1.60405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75500029     iterations=    11 aa      1.50118        0.991560        -1.01481    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11220385     iterations=    12 aa    -0.782282         2.02346       -0.374376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75270447     iterations=    20 aa     -1.17039        0.823036       -0.277636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52310198     iterations=    10 aa    -0.859402        0.409612        0.714463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52310198     iterations=    10 aa     0.496350         1.05576        -2.14970    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73008683     iterations=     5 aa      1.44475        0.399085        0.331694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97359039     iterations=    13 aa    -0.557070       -0.930015        -1.57515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63494967     iterations=     6 aa     0.574070        -1.03260        -1.20135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21013271     iterations=    10 aa     0.679268        -1.91990       -0.280832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76561527     iterations=    15 aa     0.924476         1.55176         1.95095    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21013271     iterations=    13 aa     -1.01352        0.564355        0.890585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52310198     iterations=    10 aa    -0.906151        0.330479        0.889642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14382708     iterations=    14 aa     -1.32718         1.84655       -0.171429    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.67986691     iterations=     8 aa     -1.96359         1.99642        -1.45620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68966434     iterations=    10 aa    -0.568258       -0.399434        -1.80240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98421408     iterations=     9 aa     -2.07887       -0.355987        -1.92325    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52310198     iterations=    11 aa    -0.875134        0.384269        0.771685    
guidesymopt> BEST orientation guidesym value     -22.67986691     for aa     -2.333560597        0.9047589206        -1.194879409     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0459133     RMS=    0.6992440875E-02
guidesymcheck> mean and sd:         0.1880290127        0.3192632719 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.1743407153        1.1743407153       -3.0569234776
      55        1.2215835841        1.2215835841       -3.3416365283
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70084 E=     -121.8884926242 steps=  126 RMS= 0.61293E-02                               t=     4197.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70085 E=     -120.8991210200 steps=   68 RMS= 0.67818E-02                               t=     4197.0
guidesymcheck> mean and sd:         0.2351527047        0.4637776676 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.4770255139        3.5459535566       -3.1366602524
guidesymcheck> new minimum improves the energy from     -121.0459133     to     -121.8884926    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70086 E=    -121.575382751693     steps=   76 RMS= 0.76021E-02 Markov E=    -121.888492624198     t=     4197.1
guidesymopt> initial guidesym value for identity orientation=    -19.87060108    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04596025    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88163962     iterations=    13 aa    -0.201747E-01    0.238964E-01     1.94381    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98770860     iterations=    15 aa     0.633642         2.04639        0.615561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.49298859     iterations=     6 aa    -0.222688       -0.570497       -0.681183    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68604355     iterations=    13 aa    -0.376770        -1.58098       -0.244883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.15073710     iterations=     6 aa    -0.493647        -1.68854        -2.18537    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.93721544     iterations=    15 aa     -2.26695       -0.291460       -0.744602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73580330     iterations=     7 aa      1.64214        0.282232         2.48809    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87980395     iterations=     8 aa     -1.06011       -0.535443         2.21750    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.93721544     iterations=    10 aa      1.49646        -2.16845         1.34546    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87980395     iterations=    16 aa    -0.593096        0.721851       -0.244219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90797115     iterations=    12 aa     0.999786        0.571668         2.14291    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62064355     iterations=    12 aa     -1.38359        0.364145        0.294132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81285915     iterations=    10 aa     -1.03846        -1.40671         1.32259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88163962     iterations=    16 aa    -0.108796E-01    0.264661E-01     1.32160    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98770860     iterations=    12 aa     -1.20523        0.300869        -1.78676    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64566640     iterations=     8 aa     -2.35143       -0.596239        0.595689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46311922     iterations=     7 aa     0.386521        -1.83810        0.194314    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.93721544     iterations=    25 aa    -0.435447         1.10389         2.07258    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.93721544     iterations=    20 aa     0.134706        -2.33454        0.894925    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.93721544     iterations=    13 aa      1.11951       -0.448310        -2.14397    
guidesymopt> BEST orientation guidesym value     -22.93721544     for aa    -0.4354466607         1.103886074         2.072582696     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8884926     RMS=    0.7602085443E-02
guidesymcheck> mean and sd:         0.1196031572        0.2241275547 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       6        0.9078028296        0.9078028296       -3.5561106133
       9        0.9097534591        0.9097534591       -3.0613820119
      26        1.0454571148        1.0454571148       -3.2108947539
guidesymcheck> suggest replacing atom       26 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70087 E=     -120.3378268213 steps=   80 RMS= 0.70482E-02                               t=     4197.1
guidesymcheck> suggest replacing atom        6 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70088 E=     -121.8887585932 steps=   38 RMS= 0.38499E-02                               t=     4197.2
guidesymcheck> mean and sd:         0.1255488604        0.2442831116 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        0.8907451562        1.8004986152       -3.0627014088
      55        1.0404986675        1.0649618486       -2.9495337059
       6        1.2042042738        2.1120071034       -3.5507086733
guidesymcheck> suggest replacing atom        6 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70089 E=     -121.8886513286 steps=  112 RMS= 0.45437E-02                               t=     4197.2
guidesymcheck> suggest replacing atom        9 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70090 E=     -121.6371061799 steps=   51 RMS= 0.57069E-02                               t=     4197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70091 E=    -121.251447679489     steps=   61 RMS= 0.47563E-02 Markov E=    -121.888492624198     t=     4197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70092 E=    -120.647264278541     steps=   54 RMS= 0.63779E-02 Markov E=    -121.888492624198     t=     4197.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70093 E=    -121.453825003341     steps=   62 RMS= 0.47494E-02 Markov E=    -121.888492624198     t=     4197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70094 E=    -121.488949645303     steps=   79 RMS= 0.63975E-02 Markov E=    -121.888492624198     t=     4197.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70095 E=    -121.089251503792     steps=   83 RMS= 0.71237E-02 Markov E=    -121.888492624198     t=     4197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70096 E=    -121.888083843470     steps=   62 RMS= 0.67196E-02 Markov E=    -121.888492624198     t=     4197.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70097 E=    -121.622292741774     steps=  142 RMS= 0.71653E-02 Markov E=    -121.888083843470     t=     4197.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70098 E=    -121.888586399505     steps=   70 RMS= 0.55323E-02 Markov E=    -121.888083843470     t=     4197.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70099 E=    -122.352654235809     steps=   54 RMS= 0.59121E-02 Markov E=    -121.888586399505     t=     4197.6
guidesymopt> initial guidesym value for identity orientation=    -19.75297774    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.76789579    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.03033919     iterations=    13 aa    -0.214619         1.06767       -0.956324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60688743     iterations=    18 aa    -0.817490         2.79303       -0.685737E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92557816     iterations=    11 aa     -1.18053         1.86588       -0.416229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19506703     iterations=     7 aa    -0.984767       -0.471891       -0.527576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09342915     iterations=    14 aa     0.513057       -0.758106       -0.204715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75447317     iterations=     9 aa    -0.264286        -2.18128         1.90775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03033919     iterations=    13 aa    -0.409420        0.978361       -0.599612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87092752     iterations=    14 aa    -0.315287        -1.60538       -0.142725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76789579     iterations=     7 aa    -0.268627        -3.06962        0.317671E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.81627018     iterations=    15 aa     -1.24556        -1.79969        0.189640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03033919     iterations=    10 aa      2.29562        0.856121         1.31206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.50298610     iterations=     9 aa     0.616712         2.63600         1.37739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03033919     iterations=    11 aa     -1.21976       -0.730597         2.43189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06853083     iterations=    13 aa     0.640937       -0.448650         1.02946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61889733     iterations=    12 aa     0.160017E-01    -1.55549       -0.961368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09342915     iterations=    15 aa      1.27609         2.23984        -1.19114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15873504     iterations=    12 aa      1.51289        -2.68838        -1.40422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09342915     iterations=    15 aa    -0.231731        -1.02347        -1.70862    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.81627018     iterations=    15 aa     -1.94360        -1.03859       -0.346664    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.81627018     iterations=    12 aa    -0.122957         1.08017         1.61911    
guidesymopt> BEST orientation guidesym value     -22.81627018     for aa    -0.1229568333         1.080171241         1.619110897     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3526542     RMS=    0.5912084039E-02
guidesymcheck> mean and sd:         0.1856133489        0.3846306263 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      63        1.4014282030        1.4014282030       -3.4562543830
      28        1.4513710709        1.4513710709       -3.6188462182
      58        1.5865161477        1.5865161477       -3.1475019693
guidesymcheck> suggest replacing atom       58 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70100 E=     -122.4216176986 steps=   80 RMS= 0.52780E-02                               t=     4197.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70101 E=     -121.1487698601 steps=   62 RMS= 0.78550E-02                               t=     4197.7
guidesymcheck> mean and sd:         0.1748166497        0.3505453986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4763200794        3.0628362271       -3.2727710677
guidesymcheck> new minimum improves the energy from     -122.3526542     to     -122.4216177    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70102 E=    -120.544616969057     steps=  115 RMS= 0.71605E-02 Markov E=    -122.421617698612     t=     4197.8
guidesymopt> initial guidesym value for identity orientation=    -19.62296569    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08000714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88074219     iterations=     9 aa    -0.567827       -0.705826        0.122056    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.61050470     iterations=    13 aa    -0.793298        -2.07300        0.496772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73494435     iterations=     8 aa      1.94850         2.49972       -0.104772    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73494435     iterations=     8 aa     0.358715E-01    0.100766         2.93843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50818483     iterations=    13 aa    -0.521648        -1.06117        -1.17693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48609386     iterations=     9 aa    -0.597503       -0.862426E-01   -0.811861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.46605522     iterations=    12 aa     -1.97238         2.51827        0.800815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92858692     iterations=    13 aa     -1.05364       -0.394700         1.86701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62481093     iterations=     7 aa      1.04943         1.06725         1.23597    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.61050470     iterations=    12 aa     -2.26904       -0.211871       -0.743543    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86010410     iterations=    12 aa     -1.05321       -0.233693         1.92287    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.61050470     iterations=    12 aa     -1.85359         2.12818        -1.47859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88023517     iterations=    13 aa     0.739249         2.47530         2.01619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75732515     iterations=    10 aa      2.33880        0.169034       -0.524639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92858692     iterations=    14 aa    -0.922026        0.298890        0.648906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82236783     iterations=    20 aa      1.82594       -0.814811        0.389395    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92858692     iterations=    16 aa      1.91063        -1.08254        0.168639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88023517     iterations=    14 aa    -0.449280         1.41693        -1.43934    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08000714     iterations=    17 aa      2.17902         1.95176        -1.51495    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62481093     iterations=    11 aa      1.00392        -1.19324        -1.49942    
guidesymopt> BEST orientation guidesym value     -22.61050470     for aa     -1.853592810         2.128184166        -1.478587175     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4216177     RMS=    0.7160467230E-02
guidesymcheck> mean and sd:         0.1824665561        0.3749810817 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      28        1.3666811258        1.3666811258       -3.3197411735
       6        1.4531779116        1.4531779116       -3.7565189466
      63        1.7274812011        1.7274812011       -3.6277781624
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70103 E=     -121.5316539884 steps=   68 RMS= 0.73358E-02                               t=     4197.9
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70104 E=     -122.1063789268 steps=   69 RMS= 0.75775E-02                               t=     4197.9
guidesymcheck> mean and sd:         0.2028973525        0.4597858905 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.7642713832        3.4545499936       -3.4977097456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70105 E=    -122.420849139837     steps=   54 RMS= 0.59138E-02 Markov E=    -122.421617698612     t=     4197.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70106 E=    -122.214426003326     steps=  109 RMS= 0.60718E-02 Markov E=    -122.420849139837     t=     4198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70107 E=    -122.423268698542     steps=   59 RMS= 0.75999E-02 Markov E=    -122.420849139837     t=     4198.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70108 E=    -121.490872155922     steps=   60 RMS= 0.65975E-02 Markov E=    -122.423268698542     t=     4198.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70109 E=    -122.333602821742     steps=   78 RMS= 0.75997E-02 Markov E=    -122.423268698542     t=     4198.1
guidesymopt> initial guidesym value for identity orientation=    -19.50642187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98043461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.41897097     iterations=    14 aa     0.863672       -0.228379         2.72120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82639204     iterations=    15 aa     -1.11632        -2.32086        -1.21616    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66381656     iterations=    15 aa     -1.80842       -0.110843        0.555204E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.48759796     iterations=     6 aa      1.30142       -0.373758         1.92585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92785712     iterations=    15 aa     0.859479       -0.124370         1.19197    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89267785     iterations=     9 aa    -0.474768       -0.741029        0.874176    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58204030     iterations=    14 aa    -0.929242        0.150802        0.189006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82875987     iterations=    10 aa     -1.30698         1.86971        0.290683E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59323902     iterations=     8 aa     0.323224E-01   -0.712814         2.23364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53714177     iterations=     9 aa      2.36586       -0.933695         1.94074    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.72087948     iterations=    13 aa     -2.33145        0.686846        -1.10404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98043461     iterations=    24 aa     0.888913        -1.19176         2.53882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89267785     iterations=     9 aa     0.687820         2.31531        0.743090    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66516886     iterations=     9 aa    -0.239386        -2.29867         1.69851    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.56841999     iterations=     8 aa      1.74931       -0.522906        0.146642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92785712     iterations=    10 aa     -1.82419        -2.34674         1.27289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82875987     iterations=    26 aa     -2.38951        -1.49735         1.29242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82340103     iterations=    12 aa     0.408031E-01     1.11580        -1.24721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69126997     iterations=    11 aa     0.223078        -1.48391        0.641010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88369655     iterations=    19 aa      1.27069         1.90650        0.147728    
guidesymopt> BEST orientation guidesym value     -22.72087948     for aa     -2.331449941        0.6868459840        -1.104035719     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3336028     RMS=    0.7599743093E-02
guidesymcheck> mean and sd:         0.1703433793        0.3504125793 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.3007811732        1.3007811732       -3.4736336858
      58        1.3422549790        1.3422549790       -2.9476078684
      54        1.4366743671        1.4366743671       -3.0508729836
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70110 E=     -122.3250832578 steps=   52 RMS= 0.75150E-02                               t=     4198.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70111 E=     -121.4311272550 steps=   67 RMS= 0.64386E-02                               t=     4198.2
guidesymcheck> mean and sd:         0.1634103645        0.3313555212 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      63        1.2454959716        1.4723870286       -3.7565826477
      23        1.2679495868        2.0905459184       -3.6940748028
      54        1.4366743671        2.8733487342       -3.1483769292
guidesymcheck> suggest replacing atom       54 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70112 E=     -121.7596898368 steps=   62 RMS= 0.72618E-02                               t=     4198.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70113 E=     -120.7452868955 steps=   62 RMS= 0.72891E-02                               t=     4198.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70114 E=    -121.374767781167     steps=   63 RMS= 0.72670E-02 Markov E=    -122.333602821742     t=     4198.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70115 E=    -122.262002979936     steps=   94 RMS= 0.63442E-02 Markov E=    -122.333602821742     t=     4198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70116 E=    -121.727929778766     steps=   90 RMS= 0.77067E-02 Markov E=    -122.333602821742     t=     4198.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70117 E=    -121.705743690529     steps=   92 RMS= 0.49307E-02 Markov E=    -122.333602821742     t=     4198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70118 E=    -122.331978633819     steps=   55 RMS= 0.52482E-02 Markov E=    -122.333602821742     t=     4198.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70119 E=    -121.023613999750     steps=   79 RMS= 0.74397E-02 Markov E=    -122.333602821742     t=     4198.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70120 E=    -122.325163648479     steps=   86 RMS= 0.79802E-02 Markov E=    -122.333602821742     t=     4198.6
guidesymopt> initial guidesym value for identity orientation=    -19.50222480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95742513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.77827021     iterations=    18 aa     -2.33856        0.539659        -1.05269    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52270918     iterations=     8 aa     0.932785E-01    -2.57951        -1.30091    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88962157     iterations=     7 aa     0.121794       -0.989848         1.61821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90409461     iterations=     8 aa     -2.38204        0.367700        0.595519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90409461     iterations=    28 aa    -0.383993       -0.952962        -2.21619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90409461     iterations=     7 aa     0.507273       -0.637699       -0.252823    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44427700     iterations=    12 aa      1.72657         1.49025        -1.22562    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65784417     iterations=    12 aa      1.09794         1.31965       -0.686294    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.40761893     iterations=    12 aa    -0.935300        0.227639E-01    -2.91658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88962157     iterations=     8 aa      2.40107       -0.994774        -1.14941    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.47411780     iterations=     6 aa    -0.413697         2.07711        -2.24250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90409461     iterations=     8 aa     0.616893       -0.529435        0.105187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.47663866     iterations=     8 aa      1.58790       -0.537087       -0.905869    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.77827021     iterations=    10 aa    -0.349879        -2.24481        0.731239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95742513     iterations=     8 aa      2.26291       -0.681969        -1.18150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52270918     iterations=    17 aa     0.600783        -2.38095        -1.13744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88962157     iterations=     8 aa     0.578130         2.24114        0.521611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90409461     iterations=    38 aa    -0.879965         2.19849       -0.420159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52884843     iterations=    12 aa    -0.330350         1.46836        -1.56993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80803993     iterations=    12 aa     -1.89312        -1.82667        -1.48121    
guidesymopt> BEST orientation guidesym value     -22.77827021     for aa     -2.338561895        0.5396590082        -1.052686556     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3251636     RMS=    0.7980239990E-02
guidesymcheck> mean and sd:         0.1708761315        0.3595968753 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.3476124121        1.3476124121       -3.4966079264
      58        1.3785949675        1.3785949675       -2.8070165952
      54        1.4053348545        1.4053348545       -3.0408853587
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70121 E=     -122.3262557894 steps=   54 RMS= 0.64199E-02                               t=     4198.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70122 E=     -121.7534711623 steps=   75 RMS= 0.73181E-02                               t=     4198.7
guidesymcheck> mean and sd:         0.1618532711        0.3392401955 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      63        1.3050943716        1.5014528939       -3.5580363283
      54        1.4053348545        2.8106697091       -2.9665179572
      23        1.4253450124        2.4913591130       -3.6681085214
guidesymcheck> suggest replacing atom       23 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70123 E=     -122.3265287314 steps=   46 RMS= 0.62747E-02                               t=     4198.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70124 E=     -120.9542027128 steps=   60 RMS= 0.62750E-02                               t=     4198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70125 E=    -120.941110955810     steps=  124 RMS= 0.65130E-02 Markov E=    -122.325163648479     t=     4198.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70126 E=    -121.952346885542     steps=   58 RMS= 0.67417E-02 Markov E=    -122.325163648479     t=     4198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70127 E=    -122.325198026437     steps=   71 RMS= 0.73874E-02 Markov E=    -122.325163648479     t=     4198.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70128 E=    -122.325911691258     steps=   62 RMS= 0.72082E-02 Markov E=    -122.325198026437     t=     4198.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70129 E=    -121.089413724855     steps=   76 RMS= 0.79966E-02 Markov E=    -122.325911691258     t=     4199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70130 E=    -121.222756129270     steps=   60 RMS= 0.51531E-02 Markov E=    -122.325911691258     t=     4199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70131 E=    -121.560980419177     steps=   63 RMS= 0.79567E-02 Markov E=    -122.325911691258     t=     4199.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70132 E=    -122.325487617718     steps=   67 RMS= 0.59331E-02 Markov E=    -122.325911691258     t=     4199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70133 E=    -122.326109643882     steps=  112 RMS= 0.65278E-02 Markov E=    -122.325487617718     t=     4199.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70134 E=    -122.324956407922     steps=   91 RMS= 0.75504E-02 Markov E=    -122.326109643882     t=     4199.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70135 E=    -121.157820228011     steps=  107 RMS= 0.68609E-02 Markov E=    -122.324956407922     t=     4199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70136 E=    -121.183133616020     steps=   90 RMS= 0.73392E-02 Markov E=    -122.324956407922     t=     4199.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70137 E=    -121.830443041478     steps=   89 RMS= 0.61300E-02 Markov E=    -122.324956407922     t=     4199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70138 E=    -122.324835962815     steps=   78 RMS= 0.79263E-02 Markov E=    -122.324956407922     t=     4199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70139 E=    -122.326127989587     steps=   68 RMS= 0.66186E-02 Markov E=    -122.324835962815     t=     4199.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70140 E=    -121.114961801883     steps=   74 RMS= 0.77867E-02 Markov E=    -122.326127989587     t=     4199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70141 E=    -121.344242548850     steps=   87 RMS= 0.61883E-02 Markov E=    -122.326127989587     t=     4199.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70142 E=    -122.328121132453     steps=  169 RMS= 0.63557E-02 Markov E=    -122.326127989587     t=     4199.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70143 E=    -121.219469236737     steps=   64 RMS= 0.48600E-02 Markov E=    -122.328121132453     t=     4199.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70144 E=    -120.425835479282     steps=   99 RMS= 0.60003E-02 Markov E=    -122.328121132453     t=     4199.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70145 E=    -122.325554762232     steps=   73 RMS= 0.71012E-02 Markov E=    -122.328121132453     t=     4199.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70146 E=    -120.577606263283     steps=   92 RMS= 0.54903E-02 Markov E=    -122.325554762232     t=     4199.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70147 E=    -121.248918179350     steps=   92 RMS= 0.71314E-02 Markov E=    -122.325554762232     t=     4199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70148 E=    -122.325570727814     steps=   61 RMS= 0.77415E-02 Markov E=    -122.325554762232     t=     4199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70149 E=    -122.324947753199     steps=   70 RMS= 0.75514E-02 Markov E=    -122.325570727814     t=     4199.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70150 E=    -122.325746864232     steps=   70 RMS= 0.76545E-02 Markov E=    -122.324947753199     t=     4200.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70151 E=    -122.324799972833     steps=   76 RMS= 0.71299E-02 Markov E=    -122.325746864232     t=     4200.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70152 E=    -121.601433961454     steps=   70 RMS= 0.67846E-02 Markov E=    -122.324799972833     t=     4200.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70153 E=    -120.787156289762     steps=   77 RMS= 0.53777E-02 Markov E=    -122.324799972833     t=     4200.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70154 E=    -121.589991306086     steps=   61 RMS= 0.78767E-02 Markov E=    -122.324799972833     t=     4200.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70155 E=    -122.325248838820     steps=   73 RMS= 0.76720E-02 Markov E=    -122.324799972833     t=     4200.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70156 E=    -121.876393525716     steps=   65 RMS= 0.77604E-02 Markov E=    -122.325248838820     t=     4200.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70157 E=    -122.325851261940     steps=   86 RMS= 0.75166E-02 Markov E=    -122.325248838820     t=     4200.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70158 E=    -122.325503944100     steps=   73 RMS= 0.79737E-02 Markov E=    -122.325851261940     t=     4200.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70159 E=    -121.213119501927     steps=   78 RMS= 0.59613E-02 Markov E=    -122.325503944100     t=     4200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70160 E=    -121.648855789876     steps=  100 RMS= 0.61977E-02 Markov E=    -122.325503944100     t=     4200.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70161 E=    -121.894523525321     steps=   89 RMS= 0.71551E-02 Markov E=    -122.325503944100     t=     4200.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70162 E=    -121.490766360009     steps=   65 RMS= 0.60240E-02 Markov E=    -122.325503944100     t=     4200.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70163 E=    -120.081352156024     steps=  143 RMS= 0.60119E-02 Markov E=    -122.325503944100     t=     4200.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70164 E=    -122.325268617525     steps=   94 RMS= 0.54834E-02 Markov E=    -122.325503944100     t=     4200.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70165 E=    -120.866391131570     steps=   63 RMS= 0.68790E-02 Markov E=    -122.325268617525     t=     4200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70166 E=    -120.814284571268     steps=   76 RMS= 0.69152E-02 Markov E=    -122.325268617525     t=     4200.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70167 E=    -121.524478553092     steps=   81 RMS= 0.63091E-02 Markov E=    -122.325268617525     t=     4200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70168 E=    -120.901059319420     steps=   85 RMS= 0.61318E-02 Markov E=    -122.325268617525     t=     4200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70169 E=    -121.281521103627     steps=   56 RMS= 0.72041E-02 Markov E=    -122.325268617525     t=     4200.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70170 E=    -122.142719031153     steps=  112 RMS= 0.74001E-02 Markov E=    -122.325268617525     t=     4200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70171 E=    -122.325333962201     steps=   64 RMS= 0.56985E-02 Markov E=    -122.325268617525     t=     4200.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70172 E=    -120.735355127688     steps=   81 RMS= 0.70555E-02 Markov E=    -122.325333962201     t=     4201.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70173 E=    -122.325572326266     steps=   66 RMS= 0.79153E-02 Markov E=    -122.325333962201     t=     4201.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70174 E=    -121.608952683724     steps=   86 RMS= 0.75054E-02 Markov E=    -122.325572326266     t=     4201.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70175 E=    -119.467199072576     steps=  149 RMS= 0.62343E-02 Markov E=    -122.325572326266     t=     4201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70176 E=    -122.326172070738     steps=   68 RMS= 0.60212E-02 Markov E=    -122.325572326266     t=     4201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70177 E=    -122.324595599542     steps=   75 RMS= 0.75241E-02 Markov E=    -122.326172070738     t=     4201.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70178 E=    -122.325596222505     steps=   82 RMS= 0.72824E-02 Markov E=    -122.324595599542     t=     4201.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70179 E=    -121.915539425504     steps=   66 RMS= 0.70334E-02 Markov E=    -122.325596222505     t=     4201.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70180 E=    -121.970280111053     steps=  103 RMS= 0.78959E-02 Markov E=    -122.325596222505     t=     4201.4
guidesymopt> initial guidesym value for identity orientation=    -19.64014457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75723585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65657613     iterations=     8 aa    -0.136437         1.71854        -1.96514    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.81565504     iterations=     8 aa      2.37169        -1.60458        0.113254    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.82621671     iterations=    12 aa      2.71545        0.874710       -0.123893    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69264510     iterations=    12 aa    -0.600145        -1.40686       -0.952127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62291144     iterations=    11 aa     0.161715       -0.832600        0.757850    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.80093406     iterations=    14 aa     0.775035        0.577321       -0.282387    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84419442     iterations=    13 aa     0.236910         1.17867        -2.30815    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55524269     iterations=     8 aa     -2.08278        0.409044         2.42315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69264510     iterations=    21 aa    -0.275783        -1.45912       -0.605284    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84419442     iterations=    12 aa      1.57141         2.22701         1.34662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26926880     iterations=    17 aa     0.401365       -0.768943       -0.435972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83330425     iterations=     8 aa    -0.968475        -1.89290         1.58140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26926880     iterations=     6 aa    -0.539127       -0.961170        -2.26063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83330425     iterations=    10 aa    -0.228725        -1.99875        -2.49159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30305067     iterations=    13 aa    -0.369136        -1.03217         1.01509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.36390514     iterations=    10 aa     -1.14114        -1.55882       -0.820346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62291144     iterations=    10 aa     0.126368       -0.834345        0.679859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30305067     iterations=    11 aa     0.609476         2.10136        0.733915    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.80093406     iterations=    13 aa    -0.223257         1.09965         1.78084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30305067     iterations=    20 aa    -0.789566         2.33836         1.33804    
guidesymopt> BEST orientation guidesym value     -22.80093406     for aa    -0.2232570438         1.099651715         1.780840480     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9702801     RMS=    0.7895913178E-02
guidesymcheck> mean and sd:         0.1740210411        0.3488357277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.8290961328        1.8290961328       -2.6373206520
guidesymcheck> mean and sd:         0.1614009746        0.3003391136 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.1497784281        1.1827008273       -3.1509627689
       6        1.1586812273        1.9275838912       -3.1571359190
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70181 E=     -121.9707565337 steps=   35 RMS= 0.53268E-02                               t=     4201.4
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70182 E=     -120.5901124305 steps=   67 RMS= 0.72950E-02                               t=     4201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70183 E=    -120.643799575283     steps=   77 RMS= 0.65701E-02 Markov E=    -121.970280111053     t=     4201.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70184 E=    -120.500774037339     steps=   83 RMS= 0.76373E-02 Markov E=    -121.970280111053     t=     4201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70185 E=    -121.093035537485     steps=   71 RMS= 0.67627E-02 Markov E=    -121.970280111053     t=     4201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70186 E=    -121.034647771019     steps=   59 RMS= 0.76478E-02 Markov E=    -121.970280111053     t=     4201.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70187 E=    -121.642330018364     steps=   99 RMS= 0.73403E-02 Markov E=    -121.970280111053     t=     4201.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70188 E=    -120.888361045573     steps=  139 RMS= 0.49159E-02 Markov E=    -121.970280111053     t=     4201.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70189 E=    -121.831876925805     steps=  122 RMS= 0.72565E-02 Markov E=    -121.970280111053     t=     4201.8
guidesymopt> initial guidesym value for identity orientation=    -19.40288725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29157189    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75326670     iterations=    19 aa      2.47146         1.07231        0.536249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68664193     iterations=     9 aa     -1.32257         1.08123         1.60266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97519249     iterations=    10 aa      1.10892       -0.158894         1.33854    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85250628     iterations=     9 aa    -0.332177        -2.68440        -1.19350    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88455518     iterations=     7 aa      1.81554       -0.404259        0.998094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05471328     iterations=    11 aa      1.96166        -1.60757        -1.83096    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.69432898     iterations=    25 aa     -2.29509       -0.186679       -0.757400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63308428     iterations=     7 aa     0.343753         2.05970        0.119282    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55429032     iterations=    13 aa     -1.40725        -2.82697        0.407673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02411894     iterations=    12 aa     0.745843         2.40574       -0.842665    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58941476     iterations=     9 aa     0.601838        0.540970         1.39359    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.69432898     iterations=     9 aa     -2.12466       -0.706600       -0.505358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63308428     iterations=     9 aa     0.608392       -0.999118         1.45399    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.69432898     iterations=    12 aa     -2.17982       -0.571462       -0.574779    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.69432898     iterations=     8 aa    -0.132235         1.07791         1.67769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29157189     iterations=    12 aa     -1.24765       -0.619495         2.34186    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75026988     iterations=    11 aa     0.561312E-01     1.76542        0.311614    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.69432898     iterations=     8 aa      1.09371       -0.489462        -2.17056    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61485597     iterations=    12 aa    -0.229012        -2.92154        0.178684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18713066     iterations=     8 aa    -0.437251       -0.916516        0.841236    
guidesymopt> BEST orientation guidesym value     -22.69432898     for aa     -2.124655840       -0.7065995053       -0.5053584835     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8318769     RMS=    0.7256494086E-02
guidesymcheck> mean and sd:         0.1948391746        0.3892316333 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.5034852696        1.5034852696       -2.2830103183
      64        1.6825455195        1.6825455195       -3.0631812858
guidesymcheck> suggest replacing atom       64 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70190 E=     -121.7358701514 steps=  100 RMS= 0.69353E-02                               t=     4201.9
guidesymcheck> suggest replacing atom       56 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70191 E=     -121.9440431226 steps=   41 RMS= 0.76036E-02                               t=     4202.0
guidesymcheck> mean and sd:         0.2031979428        0.4161097894 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      54        1.5034852697        1.6396587665       -3.1389394187
      58        1.5851197936        2.9290409545       -3.3471676538
       7        1.6089371975        1.6168617306       -3.4831887504
      42        1.7271994999        2.1543445541       -3.3473680556
guidesymcheck> suggest replacing atom       42 with missing image for atom       54
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70192 E=     -121.6715690330 steps=  121 RMS= 0.77319E-02                               t=     4202.0
guidesymcheck> suggest replacing atom       54 with missing image for atom       42
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70193 E=     -121.5412031628 steps=   54 RMS= 0.61247E-02                               t=     4202.0
guidesymcheck> new minimum improves the energy from     -121.8318769     to     -121.9440431    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70194 E=    -121.944551479565     steps=   60 RMS= 0.72110E-02 Markov E=    -121.944043122605     t=     4202.1
guidesymopt> initial guidesym value for identity orientation=    -19.51726462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32140810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82223541     iterations=     6 aa    -0.497004        0.749077        -1.21817    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32140810     iterations=    16 aa    -0.733970        -2.35835        -1.19461    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08908890     iterations=    14 aa    -0.786263       -0.590802       -0.461299E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67748440     iterations=     8 aa      1.85764       -0.672245         2.33442    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61172862     iterations=    10 aa      1.28354         1.55127         1.60693    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.37579344     iterations=    14 aa     0.651709        0.693743        0.101270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59010597     iterations=    12 aa      2.70260        0.955006        0.609210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84928967     iterations=    10 aa      1.40291        0.161342        0.525633E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.66287799     iterations=     8 aa    -0.159012        -2.78785       -0.777596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97727943     iterations=     9 aa     0.450882       -0.987816       -0.343059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.57545442     iterations=    11 aa     0.555272E-01   -0.997725        -2.01544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60863529     iterations=    11 aa    -0.295516       -0.561746         1.25346    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82223541     iterations=     9 aa     0.152924E-01     1.08877        -2.31372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32140810     iterations=    11 aa     0.321369E-01     1.10233        -1.57407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32140810     iterations=    15 aa      1.79639        -1.21152        0.163522    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07977449     iterations=    11 aa     0.102470        -1.10701         1.92497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92700914     iterations=    15 aa      1.07057        0.210763         2.36680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67475788     iterations=    15 aa     0.276655       -0.401322E-01     1.26612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65949572     iterations=    21 aa      2.00428         2.45886        0.476903    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32140810     iterations=    17 aa      2.32011        0.450106         1.00757    
guidesymopt> BEST orientation guidesym value     -22.37579344     for aa     0.6517090854        0.6937425272        0.1012704606     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9445515     RMS=    0.7211001965E-02
guidesymcheck> mean and sd:         0.2434249856        0.4638159417 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.6690737951        1.6690737951       -3.4794661564
      54        2.1987124829        2.1987124829       -3.1284084254
guidesymcheck> suggest replacing atom       54 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70195 E=     -121.4682276405 steps=   62 RMS= 0.75125E-02                               t=     4202.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70196 E=     -121.0369798236 steps=   87 RMS= 0.47707E-02                               t=     4202.2
guidesymcheck> mean and sd:         0.2243132434        0.4111641835 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.6032695515        1.6786404318       -3.4555835802
      28        1.6064916956        1.9379931669       -3.2200274635
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70197 E=     -121.2695718595 steps=  114 RMS= 0.70779E-02                               t=     4202.2
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70198 E=     -121.9323768587 steps=   93 RMS= 0.38297E-02                               t=     4202.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70199 E=    -121.632679787380     steps=  112 RMS= 0.78147E-02 Markov E=    -121.944551479565     t=     4202.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70200 E=    -121.040677504257     steps=   95 RMS= 0.73891E-02 Markov E=    -121.944551479565     t=     4202.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70201 E=    -121.942195681881     steps=   52 RMS= 0.71297E-02 Markov E=    -121.944551479565     t=     4202.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70202 E=    -120.027491033818     steps=  117 RMS= 0.73776E-02 Markov E=    -121.942195681881     t=     4202.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70203 E=    -121.237283221055     steps=   66 RMS= 0.56972E-02 Markov E=    -121.942195681881     t=     4202.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70204 E=    -120.994791654345     steps=   60 RMS= 0.66893E-02 Markov E=    -121.942195681881     t=     4202.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70205 E=    -121.847771359177     steps=  100 RMS= 0.71276E-02 Markov E=    -121.942195681881     t=     4202.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70206 E=    -121.006560600678     steps=  106 RMS= 0.44138E-02 Markov E=    -121.942195681881     t=     4202.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70207 E=    -121.518110462969     steps=  123 RMS= 0.62246E-02 Markov E=    -121.942195681881     t=     4202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70208 E=    -121.814492151114     steps=  113 RMS= 0.70102E-02 Markov E=    -121.942195681881     t=     4202.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70209 E=    -122.158462372647     steps=   82 RMS= 0.75594E-02 Markov E=    -121.942195681881     t=     4202.9
guidesymopt> initial guidesym value for identity orientation=    -19.47839769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29750832    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97554696     iterations=    15 aa     -2.11902        0.669513        0.138554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17033195     iterations=    12 aa     -1.44050         1.79922       -0.152758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20463428     iterations=    10 aa      1.89529        0.936582       -0.292436    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.86677577     iterations=     9 aa     -2.25011         1.24539        -1.27686    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17033195     iterations=    13 aa     0.789547         2.46595        -1.04976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73177737     iterations=     6 aa     -1.65441        -2.51971       -0.406292    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84118481     iterations=     5 aa      1.15924       -0.982672        -1.21157    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.86677577     iterations=    13 aa      1.08877       -0.203127        -1.73893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.61376727     iterations=     8 aa      1.58141        0.671969E-01    -1.87025    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20463428     iterations=    14 aa      2.24692       -0.350660       -0.985877    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.86677577     iterations=     8 aa     -1.21599        -1.82649        0.242922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55956059     iterations=    18 aa     0.475355         1.91515         1.45638    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29750832     iterations=    22 aa      1.42239        0.985956        -2.92285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64497748     iterations=     9 aa      1.75099        0.247207         2.48729    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.86677577     iterations=    15 aa     0.772093        0.571090       -0.242883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89704016     iterations=    13 aa    -0.225853         1.52776        -1.71016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97554696     iterations=    13 aa    -0.749348E-01    -1.16675        -2.19428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73183935     iterations=    11 aa      2.08038        0.182284E-01    -2.31497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69118221     iterations=     9 aa     -1.43915         1.09841         1.27970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69667058     iterations=    18 aa      2.65439       -0.205355       -0.428696    
guidesymopt> BEST orientation guidesym value     -22.86677577     for aa     -2.250107844         1.245389444        -1.276859234     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1584624     RMS=    0.7559408291E-02
guidesymcheck> mean and sd:         0.1718212713        0.3769200452 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.4069441082        1.4069441082       -3.4720627678
       6        1.5926418589        1.5926418589       -3.2505247412
      15        1.9184246815        1.9184246815       -3.1395297078
guidesymcheck> suggest replacing atom       15 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70210 E=     -121.4555639048 steps=   39 RMS= 0.77283E-02                               t=     4203.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70211 E=     -121.6051944619 steps=   95 RMS= 0.56229E-02                               t=     4203.0
guidesymcheck> mean and sd:         0.1898984878        0.4108938489 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5568688198        2.9638129279       -3.6463534157
      54        2.0829846844        2.1162276489       -2.9922766320
guidesymcheck> suggest replacing atom       54 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70212 E=     -121.6504517871 steps=   39 RMS= 0.74071E-02                               t=     4203.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70213 E=     -121.0025169989 steps=   75 RMS= 0.58801E-02                               t=     4203.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70214 E=    -120.355914940910     steps=   63 RMS= 0.78358E-02 Markov E=    -122.158462372647     t=     4203.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70215 E=    -121.507331062893     steps=   99 RMS= 0.63147E-02 Markov E=    -122.158462372647     t=     4203.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70216 E=    -122.158779214450     steps=   77 RMS= 0.60898E-02 Markov E=    -122.158462372647     t=     4203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70217 E=    -121.236116405873     steps=   99 RMS= 0.51082E-02 Markov E=    -122.158779214450     t=     4203.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70218 E=    -122.158421494245     steps=   69 RMS= 0.69547E-02 Markov E=    -122.158779214450     t=     4203.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70219 E=    -121.569489438555     steps=   87 RMS= 0.69835E-02 Markov E=    -122.158421494245     t=     4203.3
guidesymopt> initial guidesym value for identity orientation=    -19.26725194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24442195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.43982306     iterations=    14 aa     0.231301        0.662261E-02    0.415808    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24442195     iterations=    11 aa     0.640270         1.32257        -2.19763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.54873103     iterations=    10 aa     -1.35549        -1.34182        0.876952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75273853     iterations=     5 aa      2.94258        0.416889        0.387384    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24442195     iterations=    12 aa    -0.288619        -2.20443        -1.15900    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91301109     iterations=    20 aa      1.04554        0.296902         2.23215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55059821     iterations=    11 aa     -2.36774         1.41090        0.953181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98788458     iterations=    17 aa    -0.469872       -0.792090        0.920335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85728374     iterations=    14 aa     -2.20839        0.290239        0.446619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98788458     iterations=    15 aa      2.19031        -1.22108        -1.03201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84011906     iterations=    10 aa     0.400343        -2.39363       -0.262327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61747195     iterations=     8 aa    -0.480468        -2.32067        -1.81030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85728374     iterations=    13 aa     0.690721       -0.664828       -0.434416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53647910     iterations=    11 aa      1.16815        -1.68043         1.26188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75273853     iterations=     8 aa      2.94678        0.976690E-01    0.358979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78873767     iterations=     9 aa     0.252659         2.05476        0.824322    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75273853     iterations=    12 aa    -0.324252        0.487008E-01     1.52885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.49572794     iterations=     9 aa    -0.967478        -1.97694         1.68502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52688670     iterations=    15 aa      1.54796        0.872287E-02    -1.24794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.54873103     iterations=    17 aa      1.33292       -0.730169E-01   -0.349452    
guidesymopt> BEST orientation guidesym value     -20.24442195     for aa    -0.2886193052        -2.204430120        -1.159001821     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5694894     RMS=    0.6983483910E-02
guidesymcheck> mean and sd:         0.5019833176        0.3758630414 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4989379433        0.3868840075 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7236827682        1.7471852433       -3.3722008751
      35        2.0946043086        2.6259126904       -3.6865589051
guidesymcheck> suggest replacing atom       35 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70220 E=     -120.7666242787 steps=   60 RMS= 0.73910E-02                               t=     4203.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70221 E=     -120.7198418257 steps=   85 RMS= 0.76241E-02                               t=     4203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70222 E=    -121.023829043446     steps=  106 RMS= 0.70850E-02 Markov E=    -121.569489438555     t=     4203.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70223 E=    -121.750912497386     steps=   81 RMS= 0.71049E-02 Markov E=    -121.569489438555     t=     4203.5
guidesymopt> initial guidesym value for identity orientation=    -19.32712652    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.50897526    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.58747665     iterations=    11 aa      2.72444        0.932959E-01   -0.950033    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21996822     iterations=    15 aa     0.174393         1.29700        -1.64541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75512739     iterations=    12 aa    -0.888963E-01    -1.89868        0.352829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.50540077     iterations=     8 aa      3.11523       -0.600499        0.167773    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91988372     iterations=     9 aa    -0.457529       -0.683170        0.973616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58581881     iterations=    10 aa    -0.595606         2.19473        -1.75505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44830146     iterations=    13 aa     0.515631         1.97621         1.63046    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.45554966     iterations=    10 aa      1.61043       -0.713820       -0.142686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75512739     iterations=    11 aa     -1.65498        -1.10996       -0.904045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87776126     iterations=     9 aa     0.680794         1.45675       -0.758532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.20159614     iterations=    12 aa     -2.23910        0.730271       -0.337153    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.48041759     iterations=    14 aa      1.98022        -1.96927         1.45547    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80848279     iterations=    12 aa     0.904279        0.299957         2.06835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91988372     iterations=     9 aa     0.178328         2.58103        0.925202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86919075     iterations=    12 aa     -1.63075       -0.831387        -1.91210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91988372     iterations=    10 aa      2.26210        0.673690       -0.172351    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91988372     iterations=    12 aa      2.37419       -0.702853       -0.704492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.58581881     iterations=     9 aa     0.624810         1.49083         1.84680    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80484010     iterations=    20 aa     0.169338        -1.03677        -1.31657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69600359     iterations=    11 aa      2.01190        0.817859E-01    -1.12204    
guidesymopt> BEST orientation guidesym value     -21.48041759     for aa      1.980223123        -1.969271274         1.455470573     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7509125     RMS=    0.7104927701E-02
guidesymcheck> mean and sd:         0.2684230970        0.3031074577 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.1840986953        1.1840986953       -3.1094777523
      54        1.2014427249        1.2014427249       -3.4867667232
guidesymcheck> suggest replacing atom       54 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70224 E=     -120.6629198326 steps=   66 RMS= 0.49585E-02                               t=     4203.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70225 E=     -121.0474404926 steps=   67 RMS= 0.78394E-02                               t=     4203.7
guidesymcheck> mean and sd:         0.3049007643        0.4091781246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        2.3100485473        3.0227018741       -3.6252066053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70226 E=    -121.545776646242     steps=  106 RMS= 0.55301E-02 Markov E=    -121.750912497386     t=     4203.7
guidesymopt> initial guidesym value for identity orientation=    -19.49373467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03543386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11465882     iterations=    10 aa      2.31076       -0.431524       -0.821745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88551564     iterations=    13 aa      1.47927        -1.82178        0.230472    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.11465882     iterations=    20 aa     -1.85952         2.22368         1.44161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.50254160     iterations=     9 aa     -2.00971        -2.44073        0.428791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89197418     iterations=    10 aa     0.637602         1.13423         2.73980    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.99307821     iterations=     8 aa     0.455503        0.855626        0.572391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69441728     iterations=    12 aa     0.686219E-01     1.45318       -0.645347E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69441728     iterations=    12 aa    -0.228133        -1.67527       -0.191545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11465882     iterations=     8 aa     -1.00513        0.340827        -1.68313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.54917560     iterations=    14 aa    -0.208948        0.578371        -1.31357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93457909     iterations=     8 aa    -0.875714       -0.623774        -2.88157    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.99307821     iterations=    24 aa     -2.06662       -0.816477       -0.442229    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.99307821     iterations=    14 aa     -1.12025        -1.89662        0.299677    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.99307821     iterations=    15 aa    -0.329638         1.10806         1.98013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88551564     iterations=    17 aa     -2.92301       -0.796110        -1.27058    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63393625     iterations=     8 aa     -1.52223       -0.712722        -1.33809    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93457909     iterations=    10 aa    -0.627038       -0.716496        -2.46215    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.50677771     iterations=    14 aa    -0.903248       -0.265832        0.953935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62866263     iterations=     8 aa     -1.48922         2.11369        0.639346    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.99307821     iterations=    16 aa     -2.13451         1.60607        -1.36539    
guidesymopt> BEST orientation guidesym value     -22.99307821     for aa     -2.066619750       -0.8164765060       -0.4422293776     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.5457766     RMS=    0.5530060477E-02
guidesymcheck> mean and sd:         0.1371012545        0.3083486922 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.2024287320        1.2024287320       -2.8734925624
      13        1.2396215161        1.2396215161       -3.2302447281
      58        1.3263026195        1.3263026195       -3.0651424315
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70227 E=     -121.1894958834 steps=   52 RMS= 0.51108E-02                               t=     4203.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70228 E=     -121.9817597032 steps=   78 RMS= 0.73261E-02                               t=     4203.8
guidesymcheck> mean and sd:         0.1532270994        0.3655766728 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.3263026195        2.6526052391       -3.0765551699
       7        1.5304074924        2.7328362245       -2.9483806711
      15        1.6943533615        2.3300859676       -2.9774294322
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70229 E=     -121.6294883566 steps=   75 RMS= 0.79768E-02                               t=     4203.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70230 E=     -121.0024230157 steps=   49 RMS= 0.71362E-02                               t=     4203.9
guidesymcheck> new minimum improves the energy from     -121.5457766     to     -121.9817597    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70231 E=    -120.024593578261     steps=   57 RMS= 0.60188E-02 Markov E=    -121.981759703188     t=     4203.9
guidesymopt> initial guidesym value for identity orientation=    -19.32901735    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.62446380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.49219921     iterations=     7 aa      1.76452        0.541444        -2.01786    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.62446380     iterations=    11 aa      1.07670       -0.740636        -2.47503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16348470     iterations=     7 aa     0.930901E-01     1.23627        -1.37560    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24516307     iterations=    18 aa     0.925791        0.556026         2.55680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16348470     iterations=    17 aa     0.903489         1.20489        -2.31894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62357000     iterations=     8 aa    -0.160653E-01    0.256007       -0.465493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05913741     iterations=     9 aa    -0.436604       -0.969527        0.862341    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46746272     iterations=     8 aa     0.208750         1.79370        -1.08963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16348470     iterations=    10 aa     0.143186         1.24385        -1.44364    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.48767689     iterations=    14 aa    -0.359859       -0.592279       -0.754981    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.62446380     iterations=    22 aa     0.825779        0.497917       -0.428570    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.62446380     iterations=     9 aa     -1.03232        -1.95066        0.347849    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.62446380     iterations=    13 aa     -1.24736        -1.80448        0.215763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09934074     iterations=     7 aa    -0.822679         1.06039        -2.65912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62357000     iterations=    24 aa    -0.115438        0.227869        0.342580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88847529     iterations=     8 aa    -0.627352        -2.39530       -0.733242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.62357000     iterations=    11 aa      1.75910        -2.30615        0.128808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16348470     iterations=    12 aa    -0.705553        -2.15289        -1.22311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52062814     iterations=     9 aa     -1.17635        -1.41375       -0.485232    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.48767689     iterations=    17 aa    -0.895332       -0.105918        -2.47194    
guidesymopt> BEST orientation guidesym value     -23.62446380     for aa     -1.247356650        -1.804476517        0.2157633857     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9817597     RMS=    0.6018838767E-02
guidesymcheck> mean and sd:         0.0777954603        0.2257731654 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        0.9743903397        0.9743903397       -2.9483806711
      58        0.9920837537        0.9920837537       -3.0765551699
      22        1.0710072913        1.0710072913       -2.8345845025
guidesymcheck> suggest replacing atom       22 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70232 E=     -121.5324169734 steps=   41 RMS= 0.60744E-02                               t=     4204.0
guidesymcheck> suggest replacing atom        7 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70233 E=     -121.2346944364 steps=   68 RMS= 0.71441E-02                               t=     4204.0
guidesymcheck> mean and sd:         0.0820791732        0.2445630690 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        0.9920837537        1.9841675075       -3.2791159262
      54        1.0710072913        1.1666683008       -2.9804660924
      13        1.2485479655        1.2777466069       -2.8242267988
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70234 E=     -121.2890689666 steps=   71 RMS= 0.68201E-02                               t=     4204.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70235 E=     -121.4158820629 steps=   51 RMS= 0.72848E-02                               t=     4204.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70236 E=    -121.542673816897     steps=  113 RMS= 0.77208E-02 Markov E=    -121.981759703188     t=     4204.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70237 E=    -121.297378292242     steps=   44 RMS= 0.69587E-02 Markov E=    -121.981759703188     t=     4204.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70238 E=    -121.564473433504     steps=   59 RMS= 0.46348E-02 Markov E=    -121.981759703188     t=     4204.2
guidesymopt> initial guidesym value for identity orientation=    -19.41060984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.45452123    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10583302     iterations=     8 aa      1.43163         1.30944       -0.693535E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96623466     iterations=     9 aa     0.565650         1.04337        -2.25972    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.45452123     iterations=    15 aa     0.621356        0.722053        0.152739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70464240     iterations=    15 aa      1.66571         3.08633       -0.970075E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.45452123     iterations=     7 aa    -0.162125         1.08466         1.72091    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80973920     iterations=     8 aa      1.57869       -0.768642        0.195299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05842671     iterations=    10 aa     0.514948       -0.784988       -0.994776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12974432     iterations=     8 aa      1.48922        -1.36780        0.155677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24553468     iterations=    17 aa     -2.14961         1.04315        0.364986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70464240     iterations=    10 aa     0.267606        0.259160       -0.313508    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.45452123     iterations=    15 aa     0.294310        -2.36693        0.975563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14481066     iterations=     9 aa     0.897117         2.23733        0.635221    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.45452123     iterations=    15 aa     0.841540        0.467255       -0.499432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24553468     iterations=     9 aa     0.618362         2.49250       -0.881974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24553468     iterations=    10 aa    -0.679650         2.30434       -0.433975    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67632228     iterations=     9 aa    -0.672150        -2.81768       -0.259641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63176955     iterations=    14 aa     0.257917        -2.62977        -1.27023    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.45452123     iterations=    10 aa      1.01863        0.100660        -1.24755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24553468     iterations=     8 aa     0.470915       -0.626756       -0.181088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96623466     iterations=    11 aa      2.41445        0.477757         1.04349    
guidesymopt> BEST orientation guidesym value     -23.45452123     for aa     0.6213563296        0.7220531433        0.1527389476     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5644734     RMS=    0.4634827384E-02
guidesymcheck> mean and sd:         0.1112199830        0.2877174035 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.2026553208        1.2026553208       -3.1491037095
      13        1.3952940898        1.3952940898       -2.9182857056
guidesymcheck> suggest replacing atom       13 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70239 E=     -121.1701082146 steps=   57 RMS= 0.61902E-02                               t=     4204.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70240 E=     -121.3871977289 steps=  100 RMS= 0.66663E-02                               t=     4204.3
guidesymcheck> mean and sd:         0.1092640934        0.2749196613 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      58        0.9643553354        1.9287106707       -3.0703649505
      28        1.0217052457        1.7710443597       -3.5060292715
      63        1.0725591793        1.1050445810       -3.6919880922
       7        1.1278471612        1.1544282807       -2.9217954107
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70241 E=     -120.0186082289 steps=   83 RMS= 0.61186E-02                               t=     4204.4
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70242 E=     -121.3078505799 steps=   59 RMS= 0.74159E-02                               t=     4204.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70243 E=    -121.308697307003     steps=   58 RMS= 0.77471E-02 Markov E=    -121.564473433504     t=     4204.4
guidesymopt> initial guidesym value for identity orientation=    -19.60613624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.83547520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18899694     iterations=     7 aa     0.527072       -0.633117        0.474746E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.83547520     iterations=    10 aa    -0.134302         1.07405         1.67198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69600004     iterations=     9 aa      2.20617         1.32529        0.713625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19155032     iterations=    11 aa     0.145013        -1.08427         2.21720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83648028     iterations=     9 aa    -0.286704         2.31114        -1.98484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83198180     iterations=    10 aa     -2.20464        0.351079        -2.14834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90913226     iterations=     7 aa      1.82420        0.912217         1.37672    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.83547520     iterations=     8 aa      1.08810       -0.589348        -2.31193    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.83547520     iterations=     7 aa     0.606635        0.729162        0.175810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74057336     iterations=    10 aa     -2.44627         1.52943        0.788059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04400357     iterations=    14 aa    -0.588748        -2.09004         1.31713    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64877087     iterations=    10 aa      1.00369       -0.671145       -0.804792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19155032     iterations=    14 aa      2.27841       -0.912925       -0.873056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04400357     iterations=    11 aa      1.23652       -0.356042       -0.943801    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12470558     iterations=    11 aa      2.20343         1.28163         1.54886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19155032     iterations=     9 aa    -0.392411       -0.830071         1.17003    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.83547520     iterations=    16 aa     -1.11162        0.986736         2.89458    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.83547520     iterations=    24 aa     0.607468E-01     1.02896         1.34139    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04400357     iterations=    12 aa     -1.83149        0.877061       -0.937220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18899694     iterations=     9 aa     -2.34482        -1.57127         1.22921    
guidesymopt> BEST orientation guidesym value     -23.83547520     for aa      1.088097379       -0.5893479086        -2.311928217     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3086973     RMS=    0.7747108728E-02
guidesymcheck> mean and sd:         0.1039227564        0.3401617152 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      63        1.2553079755        1.2553079755       -3.7976776646
      15        1.6040948686        1.6040948686       -3.0155772954
      22        1.6142300610        1.6142300610       -2.7145110835
guidesymcheck> suggest replacing atom       22 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70244 E=     -121.7214050074 steps=  136 RMS= 0.75506E-02                               t=     4204.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70245 E=     -121.5168809571 steps=   87 RMS= 0.64162E-02                               t=     4204.6
guidesymcheck> mean and sd:         0.1126870648        0.3690373441 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      63        1.2744826881        2.5297906636       -2.3392306327
      15        1.6283446257        3.2324394943       -3.2082971597
      54        1.8220594850        2.6423339295       -3.1369305238
guidesymcheck> suggest replacing atom       54 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70246 E=     -121.0895988532 steps=   86 RMS= 0.70608E-02                               t=     4204.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70247 E=     -120.6161890246 steps=   90 RMS= 0.73566E-02                               t=     4204.7
guidesymcheck> new minimum improves the energy from     -121.3086973     to     -121.7214050    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70248 E=    -120.511933490205     steps=  101 RMS= 0.72110E-02 Markov E=    -121.721405007428     t=     4204.8
guidesymopt> initial guidesym value for identity orientation=    -19.61255453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23825385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80025913     iterations=    10 aa     0.116328       -0.573104         2.25562    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99054654     iterations=    12 aa      2.25376       -0.411696       -0.920794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98884511     iterations=    10 aa     -1.09382        0.808423       -0.458878    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67888150     iterations=    13 aa     0.865189        0.649130E-01   -0.226410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78311649     iterations=    14 aa    -0.633173        -1.78182         1.90971    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89479833     iterations=    12 aa      1.30721        0.413072        0.749099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79320985     iterations=     6 aa     -1.84914         2.47350       -0.165670    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.38497413     iterations=    17 aa    -0.885368       -0.902282        -2.77118    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38497413     iterations=    11 aa     0.173064         2.42795       -0.805725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63554656     iterations=    12 aa     0.330954       -0.593436         1.26088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13677869     iterations=    13 aa    -0.847522        0.568723E-01   -0.997744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91383388     iterations=    17 aa      1.32107       -0.189647       -0.544837    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98884511     iterations=    10 aa    -0.741443         1.22881        -1.10942    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38497413     iterations=    12 aa    -0.195731         2.37506       -0.665634    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.38497413     iterations=     9 aa     -2.35933        -1.29807         1.19173    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75864492     iterations=    15 aa    -0.414828        0.827576E-01     1.96153    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06168794     iterations=    13 aa    -0.951053E-01    -1.13062         2.13361    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.38497413     iterations=    14 aa     -2.20823        0.773687        0.503062    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.55711344     iterations=    13 aa    -0.614321        -2.15920        0.580054    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.55711344     iterations=    22 aa      1.10371       -0.442377        -2.09300    
guidesymopt> BEST orientation guidesym value     -22.55711344     for aa      1.103705296       -0.4423772407        -2.092996533     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7214050     RMS=    0.7211046586E-02
guidesymcheck> mean and sd:         0.2419773949        0.5056655491 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.9022172071        1.9022172071       -3.5573129180
      58        2.2376196097        2.2376196097       -2.4965887855
      54        2.3828122796        2.3828122796       -3.6838480346
guidesymcheck> suggest replacing atom       54 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70249 E=     -121.6505850585 steps=   99 RMS= 0.71432E-02                               t=     4204.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70250 E=     -121.5042999134 steps=   69 RMS= 0.79962E-02                               t=     4204.9
guidesymcheck> mean and sd:         0.2385403038        0.5797331351 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        3.0067720918        3.1908359144       -2.9883255132
      54        3.3418161651        5.7246284446       -2.1348062839
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70251 E=     -121.7221011895 steps=   87 RMS= 0.37035E-02                               t=     4204.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70252 E=     -121.2954792805 steps=   81 RMS= 0.69521E-02                               t=     4205.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70253 E=    -117.885854873727     steps=  158 RMS= 0.70446E-02 Markov E=    -121.721405007428     t=     4205.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70254 E=    -121.486531835172     steps=   73 RMS= 0.77935E-02 Markov E=    -121.721405007428     t=     4205.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70255 E=    -121.778557224065     steps=   87 RMS= 0.76116E-02 Markov E=    -121.721405007428     t=     4205.2
guidesymopt> initial guidesym value for identity orientation=    -19.60728932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37521093    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98761833     iterations=     7 aa     0.826335         1.44630         2.05681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22666798     iterations=    12 aa     -1.29685       -0.900420         2.37453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88294949     iterations=    26 aa    -0.747362         2.02636        -1.73334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89706478     iterations=    11 aa      1.14202       -0.742820        0.262848    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71869806     iterations=     7 aa      1.96635       -0.627530         2.30213    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22666798     iterations=    21 aa     0.253698E-01     1.27896        -1.40177    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89706478     iterations=     9 aa     -1.45610        -1.42434        -2.52013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98635567     iterations=    11 aa     0.551478         2.15651        0.818836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71869806     iterations=    16 aa     0.674564         1.54345       -0.205313    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.78392550     iterations=    11 aa      1.10522       -0.556228        -2.23841    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37521093     iterations=     8 aa     0.878758         2.39444       -0.995250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88294949     iterations=    14 aa     0.836325E-02    -2.07608        -2.47315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37521093     iterations=    23 aa    -0.128309         2.38989       -0.650870    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94900493     iterations=    20 aa     -1.33243       -0.686801         1.42387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75801910     iterations=     9 aa      1.37860        -1.28914         1.51897    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.78392550     iterations=    11 aa    -0.703790         1.10300         2.44996    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.78392550     iterations=    28 aa     -1.22746         2.87597        -1.52391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69033854     iterations=     7 aa    -0.500321        0.269428        -2.26046    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.78392550     iterations=     9 aa     -1.35117        -1.71324        0.147078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96170753     iterations=    10 aa    -0.868483       -0.703124E-01   -0.589776    
guidesymopt> BEST orientation guidesym value     -22.78392550     for aa     -1.351171727        -1.713242735        0.1470775568     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7785572     RMS=    0.7611581816E-02
guidesymcheck> mean and sd:         0.2268162030        0.5464630011 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.3524794937        2.3524794937       -3.1950760229
      54        3.3306988521        3.3306988521       -3.6298621290
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70256 E=     -120.9673720124 steps=   52 RMS= 0.78592E-02                               t=     4205.3
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70257 E=     -121.5351011442 steps=   66 RMS= 0.73712E-02                               t=     4205.3
guidesymcheck> mean and sd:         0.2088684759        0.4318730975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.3944403953        2.4531361969       -3.0374220432
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70258 E=    -121.648902592726     steps=   49 RMS= 0.45697E-02 Markov E=    -121.778557224065     t=     4205.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70259 E=    -120.535322234430     steps=  143 RMS= 0.58792E-02 Markov E=    -121.778557224065     t=     4205.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70260 E=    -121.001247287099     steps=   68 RMS= 0.60180E-02 Markov E=    -121.778557224065     t=     4205.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70261 E=    -121.778731507365     steps=   83 RMS= 0.72379E-02 Markov E=    -121.778557224065     t=     4205.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70262 E=    -121.842914765331     steps=   72 RMS= 0.77399E-02 Markov E=    -121.778731507365     t=     4205.5
guidesymopt> initial guidesym value for identity orientation=    -19.56969631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32330307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.80839165     iterations=    10 aa      1.06977       -0.794229        -2.54929    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67462823     iterations=     8 aa     0.227552        0.351708        -2.17628    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63514646     iterations=     9 aa     -1.51441         2.10429       -0.741926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83680944     iterations=    11 aa      1.30043       -0.966992E-01    0.207031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95481174     iterations=     7 aa    -0.202425        -2.19826        -1.66783    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.80839165     iterations=    15 aa     0.951172        0.280499       -0.913252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12692602     iterations=     8 aa     0.387556       -0.738014       -0.402779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77583509     iterations=    12 aa      1.34519        -2.87880       -0.736409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68212561     iterations=    19 aa      3.15678        0.719732        0.183102    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.80839165     iterations=    10 aa     0.797561        0.533626       -0.356415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.53189448     iterations=     7 aa      1.80487        0.232688        -2.53690    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.80839165     iterations=     8 aa     -1.73114        -1.34294       -0.138973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32330307     iterations=    15 aa    -0.700448        0.946959       -0.363282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02757602     iterations=     6 aa      1.09001         1.85733        0.482946    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.80839165     iterations=    11 aa     -1.33484        -1.73812        0.150275    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.60242017     iterations=     8 aa    -0.719279        -1.22863       -0.381742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68212561     iterations=     8 aa     -2.83396         1.30793       -0.236610    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.80839165     iterations=     6 aa    -0.233545E-01     1.05868         1.48407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32330307     iterations=    12 aa     0.433896        -2.01877       -0.807124    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12692602     iterations=    15 aa     0.729566       -0.423592        0.654063    
guidesymopt> BEST orientation guidesym value     -22.80839165     for aa     -1.731139921        -1.342935509       -0.1389733063     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8429148     RMS=    0.7739911692E-02
guidesymcheck> mean and sd:         0.2366772817        0.5789879610 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.5106870463        2.5106870463       -3.2574850817
      54        3.5439031179        3.5439031179       -3.6553456001
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70263 E=     -120.9391423569 steps=   49 RMS= 0.74414E-02                               t=     4205.6
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70264 E=     -121.6483686828 steps=   67 RMS= 0.76971E-02                               t=     4205.6
guidesymcheck> mean and sd:         0.2142750265        0.4442029949 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5685860699        2.3014669783       -3.4334552033
      58        2.4646540357        2.5063990891       -3.2174491320
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70265 E=     -121.3860859263 steps=   53 RMS= 0.68054E-02                               t=     4205.7
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70266 E=     -121.8440998117 steps=   58 RMS= 0.54828E-02                               t=     4205.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70267 E=    -121.843735277386     steps=  104 RMS= 0.62289E-02 Markov E=    -121.842914765331     t=     4205.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70268 E=    -121.843364127061     steps=   71 RMS= 0.78828E-02 Markov E=    -121.843735277386     t=     4205.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70269 E=    -120.091858743092     steps=  148 RMS= 0.67274E-02 Markov E=    -121.843364127061     t=     4205.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70270 E=    -121.843992838345     steps=   72 RMS= 0.74034E-02 Markov E=    -121.843364127061     t=     4205.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70271 E=    -121.196537093398     steps=   82 RMS= 0.62773E-02 Markov E=    -121.843992838345     t=     4206.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70272 E=    -121.843776066953     steps=   93 RMS= 0.68396E-02 Markov E=    -121.843992838345     t=     4206.0
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70273 E=    -121.151559733839     steps=  103 RMS= 0.50746E-02 Markov E=    -121.843776066953     t=     4206.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70274 E=    -121.551127725922     steps=   73 RMS= 0.58122E-02 Markov E=    -121.843776066953     t=     4206.1
guidesymopt> initial guidesym value for identity orientation=    -19.78121229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30689521    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.84867516     iterations=    11 aa     -2.10541       -0.730549       -0.508023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10631735     iterations=    11 aa     0.758345       -0.371145        0.978369    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.84867516     iterations=    15 aa    -0.479615        -2.20418        0.632625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30689521     iterations=    11 aa     -1.04249        0.531788        0.466017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10631735     iterations=    20 aa    -0.674292       -0.824137        -2.38601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08002944     iterations=    12 aa     -1.34757         1.97325         1.56303    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75875545     iterations=    16 aa      1.60468        -1.24838         1.06300    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10631735     iterations=     8 aa     -2.54662        -1.01767         1.14598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30689521     iterations=    12 aa      2.13044        0.816823         1.33026    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.84867516     iterations=     8 aa     0.257675        -2.35283        0.959071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63846574     iterations=    10 aa     0.692984       -0.739896         1.81248    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75396787     iterations=     7 aa     0.137922        -1.64520        0.497080E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13770137     iterations=    18 aa    -0.658970        0.549035        0.706845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90557645     iterations=     9 aa      2.45512        0.991763        -1.43446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.44961667     iterations=     7 aa      1.03496        -2.65305       -0.776595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87466175     iterations=    11 aa    -0.193541        0.563428E-01     1.91514    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87466175     iterations=    11 aa    -0.913684        -2.85683       -0.153805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88899634     iterations=     8 aa      1.92300       -0.184692        -2.12175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09385028     iterations=     8 aa     -1.09342         2.41886         1.05687    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.84867516     iterations=    11 aa      1.11131       -0.457160        -2.13295    
guidesymopt> BEST orientation guidesym value     -22.84867516     for aa     -2.105412475       -0.7305492441       -0.5080234202     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5511277     RMS=    0.5812181215E-02
guidesymcheck> mean and sd:         0.1921962450        0.3698644495 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.3528705432        1.3528705432       -3.2367208963
      13        1.9699231413        1.9699231413       -3.2520949093
guidesymcheck> suggest replacing atom       13 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70275 E=     -121.3735792092 steps=   93 RMS= 0.66417E-02                               t=     4206.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70276 E=     -121.3174421218 steps=  133 RMS= 0.65082E-02                               t=     4206.3
guidesymcheck> mean and sd:         0.2097097434        0.3968924251 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.6396817658        2.1986008253       -2.8791701852
      58        1.7883641278        1.7952375991       -2.5972001443
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70277 E=     -121.1277418965 steps=   57 RMS= 0.70902E-02                               t=     4206.3
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70278 E=     -121.5541263693 steps=   47 RMS= 0.76544E-02                               t=     4206.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70279 E=    -120.862968466799     steps=   79 RMS= 0.69516E-02 Markov E=    -121.551127725922     t=     4206.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70280 E=    -120.129863243596     steps=   63 RMS= 0.68889E-02 Markov E=    -121.551127725922     t=     4206.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70281 E=    -120.679238240738     steps=   68 RMS= 0.63261E-02 Markov E=    -121.551127725922     t=     4206.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70282 E=    -121.560432239631     steps=  111 RMS= 0.75669E-02 Markov E=    -121.551127725922     t=     4206.5
guidesymopt> initial guidesym value for identity orientation=    -19.89339558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28126478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25864408     iterations=    15 aa    -0.116209         1.14406       -0.928768    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28126478     iterations=    20 aa     0.989994E-02    -2.30465       -0.982724    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.13527652     iterations=    11 aa     -1.19370        -1.82512        0.244973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02095439     iterations=     8 aa     0.179545        0.413208        0.511067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11465640     iterations=     8 aa    -0.496228       -0.116570         2.73042    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27612272     iterations=    13 aa    -0.169130         2.62725         1.08171    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.13527652     iterations=     8 aa    -0.550463         1.12409         2.25005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32839529     iterations=    15 aa      1.09296        -1.59811       -0.277747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27612272     iterations=    10 aa    -0.707853        0.856245        -2.43743    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95032827     iterations=    12 aa      1.68445        -2.41886       -0.800134    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91420494     iterations=    12 aa      1.04960       -0.612692       -0.584937    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23921843     iterations=     9 aa    -0.345040       -0.930466        -2.03277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02095439     iterations=     8 aa    -0.291678        0.492569         2.35932    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.13527652     iterations=     9 aa     -2.34573        0.393800        -1.01620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01437229     iterations=     8 aa     -1.51317        0.137231       -0.567209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97307180     iterations=    13 aa      2.07824       -0.341486         1.85048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32839529     iterations=    18 aa      1.67616       -0.974882        0.315873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23921843     iterations=    14 aa    -0.312372         2.38382       -0.589762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32839529     iterations=    10 aa     -1.26314        0.216570         1.03036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97307180     iterations=    15 aa     -2.17195       -0.452288        -2.00003    
guidesymopt> BEST orientation guidesym value     -23.13527652     for aa    -0.5504626982         1.124090923         2.250049323     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5604322     RMS=    0.7566913121E-02
guidesymcheck> mean and sd:         0.2019098245        0.4279858422 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.3435021076        2.3435021076       -3.3023118388
guidesymcheck> mean and sd:         0.1898177472        0.3619500879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.2932665449        2.5053535908       -3.6503894708
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70283 E=    -121.691040599217     steps=   68 RMS= 0.55492E-02 Markov E=    -121.560432239631     t=     4206.6
guidesymopt> initial guidesym value for identity orientation=    -19.87005859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29649005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29649005     iterations=     8 aa    -0.978192        -1.09057         2.70753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71316220     iterations=    11 aa     0.240541        -1.85647        0.196799E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29649005     iterations=     7 aa     -1.03869       -0.895356         2.50197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99300352     iterations=     8 aa     -2.21146        -1.07211        0.844226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82135113     iterations=    14 aa     0.469726E-01     2.52679        0.110163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22800108     iterations=    10 aa     0.691215        -1.14619         2.48062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80836009     iterations=    10 aa     -1.35970        -1.44162        -2.48186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82135113     iterations=     9 aa     -2.71561        0.981369        0.904872    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.17891881     iterations=    10 aa      1.04064        0.943713E-01    -1.27048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25931150     iterations=    13 aa     0.799918E-01    -2.06441        -1.01205    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16486619     iterations=    14 aa     0.206037        -1.10081         2.41925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18751179     iterations=    27 aa    -0.882018       -0.821764        -2.62651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29649005     iterations=     9 aa      1.77323        -1.21958        0.107808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82135113     iterations=     8 aa    -0.875863        0.207845E-02    -2.71186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73909147     iterations=    10 aa      1.57976        0.873919       -0.887341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29649005     iterations=     9 aa    -0.495620        0.882403       -0.665975    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.17891881     iterations=    13 aa     0.709836        0.659060       -0.662576E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18751179     iterations=    16 aa     0.512902       -0.682177        0.618115E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.17891881     iterations=    12 aa    -0.780877         1.09142         2.51751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24366727     iterations=     8 aa      2.60210       -0.879309E-01    0.911257    
guidesymopt> BEST orientation guidesym value     -23.17891881     for aa    -0.7808771424         1.091420027         2.517507089     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6910406     RMS=    0.5549218305E-02
guidesymcheck> mean and sd:         0.1491325681        0.2988868399 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.1207518129        1.1207518129       -3.4618224731
      23        1.2368122574        1.2368122574       -3.7270321258
guidesymcheck> suggest replacing atom       23 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70284 E=     -121.2607861058 steps=   82 RMS= 0.53255E-02                               t=     4206.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70285 E=     -121.3987536842 steps=  107 RMS= 0.60460E-02                               t=     4206.7
guidesymcheck> mean and sd:         0.1624281675        0.3298185917 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      44        1.2477714455        2.1369002708       -3.1854854416
      23        1.2737120201        2.5105242774       -3.6719508393
guidesymcheck> suggest replacing atom       23 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70286 E=     -121.3651309331 steps=   67 RMS= 0.72310E-02                               t=     4206.8
guidesymcheck> suggest replacing atom       44 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70287 E=     -120.5523423539 steps=   68 RMS= 0.66709E-02                               t=     4206.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70288 E=    -119.986368805647     steps=  119 RMS= 0.67385E-02 Markov E=    -121.691040599217     t=     4206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70289 E=    -121.203586232193     steps=   92 RMS= 0.54458E-02 Markov E=    -121.691040599217     t=     4206.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70290 E=    -120.276168097216     steps=   58 RMS= 0.53919E-02 Markov E=    -121.691040599217     t=     4207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70291 E=    -121.691291022769     steps=   53 RMS= 0.49091E-02 Markov E=    -121.691040599217     t=     4207.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70292 E=    -121.737419792414     steps=   78 RMS= 0.71897E-02 Markov E=    -121.691291022769     t=     4207.1
guidesymopt> initial guidesym value for identity orientation=    -19.77832589    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82402027    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08271243     iterations=    15 aa    -0.865676        -2.36047        -1.24090    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.97334678     iterations=    12 aa     0.128518         1.02884         1.23230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65609022     iterations=     9 aa    -0.732063E-01    0.179578       -0.413140    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76706969     iterations=    15 aa    -0.577135       -0.921793E-01     2.25383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07479066     iterations=    20 aa     0.869095       -0.508057        0.552221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91758260     iterations=    13 aa     -2.62356         1.63142        0.105614    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67127352     iterations=     6 aa     0.238527         1.53474         1.07917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67320250     iterations=    11 aa    -0.902324        -1.31901         1.11712    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78065060     iterations=    17 aa     0.263786         1.68391         2.02945    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79421226     iterations=     8 aa     0.407302        -1.01156        0.336145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89781403     iterations=    10 aa    -0.814914        0.150243        0.425486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08271243     iterations=    16 aa      1.47217        -1.59574       -0.121891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79959707     iterations=     8 aa     0.435825        -1.93441        -1.19274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14875578     iterations=    22 aa      2.07712        0.791835       -0.494757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07479066     iterations=    11 aa      1.50235         2.11935        -1.37459    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.97334678     iterations=    11 aa    -0.717318E-01     1.08441         1.57527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.65609022     iterations=     7 aa     0.174483        0.195932        -2.63304    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76706969     iterations=    15 aa     0.125715        0.505585        -1.60869    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.97334678     iterations=    16 aa     0.765549        0.591530       -0.214156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08271243     iterations=    23 aa    -0.148197        -2.35904       -0.990289    
guidesymopt> BEST orientation guidesym value     -22.97334678     for aa     0.1285182320         1.028835087         1.232303699     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7374198     RMS=    0.7189671022E-02
guidesymcheck> mean and sd:         0.2200984688        0.5974634514 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.1140755224        2.1140755224       -3.3494316519
      22        3.8994181129        3.8994181129       -2.9824907152
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70293 E=     -120.8792017060 steps=   53 RMS= 0.79967E-02                               t=     4207.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70294 E=     -121.1001377070 steps=   72 RMS= 0.57298E-02                               t=     4207.2
guidesymcheck> mean and sd:         0.2143372494        0.5517709503 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        2.1918997105        2.1929664513       -3.4720101729
      22        3.3403149426        7.2397330555       -2.8551607458
guidesymcheck> suggest replacing atom       22 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70295 E=     -120.8784037583 steps=   51 RMS= 0.79609E-02                               t=     4207.2
guidesymcheck> suggest replacing atom        7 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70296 E=     -121.1794052916 steps=   53 RMS= 0.76576E-02                               t=     4207.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70297 E=    -119.786578928713     steps=  107 RMS= 0.64965E-02 Markov E=    -121.737419792414     t=     4207.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70298 E=    -121.257916102502     steps=   92 RMS= 0.65879E-02 Markov E=    -121.737419792414     t=     4207.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70299 E=    -121.737623916042     steps=   97 RMS= 0.49659E-02 Markov E=    -121.737419792414     t=     4207.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70300 E=    -121.239878481745     steps=   57 RMS= 0.57412E-02 Markov E=    -121.737623916042     t=     4207.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70301 E=    -121.319441477716     steps=   58 RMS= 0.56676E-02 Markov E=    -121.737623916042     t=     4207.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70302 E=    -121.635637392744     steps=   80 RMS= 0.57567E-02 Markov E=    -121.737623916042     t=     4207.5
guidesymopt> initial guidesym value for identity orientation=    -19.84961956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.23921112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21663578     iterations=    12 aa    -0.977586       -0.371982E-01    -1.42051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07437491     iterations=    12 aa    -0.638404       -0.877742         2.53506    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21290444     iterations=     9 aa    -0.184981        -1.00984         1.10755    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31968036     iterations=     6 aa    -0.996904        0.298582        0.944015    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.64566005     iterations=     9 aa     -1.94237       -0.360545         1.59117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07394307     iterations=    10 aa    -0.350377       -0.911225        -1.59651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31968036     iterations=    13 aa     0.895548        -1.97595       -0.391072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31968036     iterations=     6 aa      2.29647        0.982070         1.27477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31968036     iterations=    23 aa    -0.507227        0.869490       -0.429173    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31968036     iterations=    12 aa      1.75691        -1.24264        0.224484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85481020     iterations=    18 aa     -1.01774         1.70895        -1.52698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85736139     iterations=    12 aa     0.112565         2.04450       -0.293677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98299760     iterations=    11 aa     -3.10793       -0.358088        0.135591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16521053     iterations=    10 aa    -0.593080       -0.603733        0.712741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21290444     iterations=    13 aa    -0.762014       -0.602433       -0.214465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90555737     iterations=    10 aa      1.01149         1.24438        -1.07905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16090355     iterations=    13 aa      1.15211        0.204832         1.81650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07394307     iterations=    17 aa     0.405225E-01     2.33162       -0.525480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04274788     iterations=     7 aa    -0.520843        0.168035        -1.50501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97430297     iterations=    10 aa    -0.392319         1.42794        -1.38029    
guidesymopt> BEST orientation guidesym value     -23.23921112     for aa    -0.1418439410        -2.296812252        0.8110591731     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.6356374     RMS=    0.5756679802E-02
guidesymcheck> mean and sd:         0.1590260605        0.3212646764 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      44        1.1573054294        1.1573054294       -3.3375713067
      58        1.1648561902        1.1648561902       -3.3578635392
      13        1.2943482431        1.2943482431       -3.4089876076
guidesymcheck> suggest replacing atom       13 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70303 E=     -121.5174766212 steps=   91 RMS= 0.54382E-02                               t=     4207.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70304 E=     -120.2621612402 steps=   57 RMS= 0.71256E-02                               t=     4207.6
guidesymcheck> mean and sd:         0.1636474378        0.3628323578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1454833788        3.4398316220       -2.6533003245
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70305 E=    -119.171259871116     steps=  131 RMS= 0.51562E-02 Markov E=    -121.635637392744     t=     4207.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70306 E=    -121.737113361417     steps=   87 RMS= 0.67416E-02 Markov E=    -121.635637392744     t=     4207.7
guidesymopt> initial guidesym value for identity orientation=    -19.79182390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84421256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81374185     iterations=     7 aa     0.978624        -1.59116       -0.747082    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.02927066     iterations=    10 aa      1.78097         1.51870        0.284148    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84963217     iterations=     9 aa     0.579067       -0.364123        -2.76370    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.04962218     iterations=    16 aa     -1.64078        -1.43305       -0.633078E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92362803     iterations=     7 aa    -0.593485       -0.987944         2.67659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19599343     iterations=    11 aa     0.128315        -1.08025         1.61567    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92298324     iterations=     8 aa      2.53117         2.02633       -0.170219    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02927066     iterations=    11 aa      1.56993         1.76422        0.418781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73377838     iterations=    17 aa      1.14904         1.10902        -1.00145    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.04962218     iterations=    22 aa     -1.37953        0.917854         3.09827    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91528213     iterations=    12 aa    -0.424798         2.87910        0.755733    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.04962218     iterations=    10 aa     -1.70200         2.36439        -1.50672    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.04962218     iterations=     9 aa     -1.71176        -1.35040       -0.120173    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94990432     iterations=     8 aa     0.693797        -2.26131       -0.194499    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.04962218     iterations=     9 aa    -0.905974         1.06865         2.67199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19599343     iterations=    11 aa     -1.05172       -0.457181E-01    -1.39423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19599343     iterations=    16 aa     0.297036        -1.09936         1.87454    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04873009     iterations=    15 aa    -0.606979       -0.852358        -2.06097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10361584     iterations=    12 aa    -0.840319         2.00763       -0.397773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92298324     iterations=    13 aa     0.145332       -0.321351E-01   -0.218621    
guidesymopt> BEST orientation guidesym value     -23.04962218     for aa     -1.711759294        -1.350398357       -0.1201731498     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7371134     RMS=    0.6741594605E-02
guidesymcheck> mean and sd:         0.2081655977        0.5458088127 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.0770295223        2.0770295223       -3.3493285312
      22        3.4084873905        3.4084873905       -2.9749912455
guidesymcheck> suggest replacing atom       22 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70307 E=     -120.8791293970 steps=   41 RMS= 0.65395E-02                               t=     4207.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70308 E=     -121.1774876971 steps=   47 RMS= 0.71931E-02                               t=     4207.8
guidesymcheck> mean and sd:         0.2066121585        0.5611785610 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.9859861203        1.9912671324       -3.3599794243
      22        3.6890306309        7.0975180214       -2.3230940239
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70309 E=     -121.0255460415 steps=   60 RMS= 0.51776E-02                               t=     4207.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70310 E=     -120.8924762254 steps=   61 RMS= 0.63552E-02                               t=     4207.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70311 E=    -121.263555573202     steps=  117 RMS= 0.46051E-02 Markov E=    -121.737113361417     t=     4208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70312 E=    -120.440864506372     steps=  126 RMS= 0.67019E-02 Markov E=    -121.737113361417     t=     4208.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70313 E=    -121.250367639335     steps=   61 RMS= 0.72590E-02 Markov E=    -121.737113361417     t=     4208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70314 E=    -119.560853502116     steps=  131 RMS= 0.68298E-02 Markov E=    -121.737113361417     t=     4208.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70315 E=    -121.149069128356     steps=   72 RMS= 0.78373E-02 Markov E=    -121.737113361417     t=     4208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70316 E=    -119.802112376672     steps=   82 RMS= 0.60564E-02 Markov E=    -121.737113361417     t=     4208.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70317 E=    -121.737448310356     steps=   96 RMS= 0.77766E-02 Markov E=    -121.737113361417     t=     4208.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70318 E=    -119.869387398039     steps=  116 RMS= 0.69367E-02 Markov E=    -121.737448310356     t=     4208.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70319 E=    -121.577141884333     steps=   89 RMS= 0.76005E-02 Markov E=    -121.737448310356     t=     4208.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70320 E=    -121.737617033554     steps=   67 RMS= 0.38847E-02 Markov E=    -121.737448310356     t=     4208.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70321 E=    -121.737231387771     steps=   57 RMS= 0.59204E-02 Markov E=    -121.737617033554     t=     4208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70322 E=    -121.736704289100     steps=   74 RMS= 0.72592E-02 Markov E=    -121.737231387771     t=     4208.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70323 E=    -121.151704200998     steps=  122 RMS= 0.77735E-02 Markov E=    -121.736704289100     t=     4208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70324 E=    -120.826577324364     steps=   63 RMS= 0.58133E-02 Markov E=    -121.736704289100     t=     4208.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70325 E=    -120.660779978434     steps=   92 RMS= 0.57026E-02 Markov E=    -121.736704289100     t=     4208.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70326 E=    -120.843526979949     steps=   75 RMS= 0.64764E-02 Markov E=    -121.736704289100     t=     4208.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70327 E=    -121.258359202153     steps=   97 RMS= 0.78082E-02 Markov E=    -121.736704289100     t=     4208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70328 E=    -121.737338543991     steps=   73 RMS= 0.64417E-02 Markov E=    -121.736704289100     t=     4208.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70329 E=    -120.967448310919     steps=   88 RMS= 0.78545E-02 Markov E=    -121.737338543991     t=     4208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70330 E=    -121.737093705219     steps=   74 RMS= 0.69595E-02 Markov E=    -121.737338543991     t=     4208.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70331 E=    -121.589105473880     steps=   75 RMS= 0.60776E-02 Markov E=    -121.737093705219     t=     4209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70332 E=    -121.556015838780     steps=   73 RMS= 0.56210E-02 Markov E=    -121.737093705219     t=     4209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70333 E=    -121.077916962281     steps=   90 RMS= 0.74882E-02 Markov E=    -121.737093705219     t=     4209.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70334 E=    -120.940554549079     steps=   73 RMS= 0.58910E-02 Markov E=    -121.737093705219     t=     4209.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70335 E=    -121.167393124161     steps=   94 RMS= 0.64344E-02 Markov E=    -121.737093705219     t=     4209.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70336 E=    -121.776267818670     steps=   87 RMS= 0.60490E-02 Markov E=    -121.737093705219     t=     4209.2
guidesymopt> initial guidesym value for identity orientation=    -19.73287934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15809471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93455102     iterations=     8 aa     -1.43664        0.933359        -2.17774    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11814951     iterations=    12 aa     0.957092E-01     2.30596         1.06647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80840371     iterations=    12 aa     -1.47962       -0.396383        -1.43944    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09857231     iterations=    13 aa      2.08665       -0.740631        0.439683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91194133     iterations=    11 aa    -0.784778       -0.792800        -2.36245    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.15809471     iterations=    14 aa     -1.54705         2.18697         1.30073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63011732     iterations=    11 aa     0.524524       -0.536178         1.91716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91194133     iterations=    12 aa      1.00319       -0.575428E-01     1.88594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09857231     iterations=    16 aa      1.95249        -1.00206        0.291395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05370635     iterations=    24 aa     0.679471         1.12587        -2.18625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09857231     iterations=    13 aa     0.588037E-02     1.07754        -1.54426    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09857231     iterations=    18 aa    -0.952582        0.278713        0.821815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98917198     iterations=    12 aa    -0.398879         2.16908       -0.602148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79750032     iterations=    12 aa     -1.41830        0.301600E-01    0.800813    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.63491063     iterations=    16 aa     0.365770        0.218841       -0.985883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80840371     iterations=    10 aa     -1.21790       -0.763179       -0.959635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11814951     iterations=    23 aa     -2.55429         1.75060         1.65236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63891952     iterations=     9 aa     -1.80212       -0.248666       -0.874314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76850799     iterations=    11 aa     -1.60784        0.152734       -0.251832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75606999     iterations=     9 aa     -1.84962       -0.211503       -0.669439E-01
guidesymopt> BEST orientation guidesym value     -20.15809471     for aa     -1.547053736         2.186973736         1.300733670     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7762678     RMS=    0.6048988782E-02
guidesymcheck> mean and sd:         0.5338518273        0.3848905598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.7237184475        1.7237184475       -2.9716183158
guidesymcheck> mean and sd:         0.5384634182        0.3657845961 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6991481979        3.4228666454       -2.9716183158
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70337 E=    -121.168968588343     steps=  127 RMS= 0.78296E-02 Markov E=    -121.776267818670     t=     4209.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70338 E=    -119.320584484693     steps=  105 RMS= 0.57264E-02 Markov E=    -121.776267818670     t=     4209.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70339 E=    -120.480978246876     steps=  139 RMS= 0.58339E-02 Markov E=    -121.776267818670     t=     4209.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70340 E=    -119.828590009052     steps=   65 RMS= 0.76814E-02 Markov E=    -121.776267818670     t=     4209.5
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70341 E=    -120.858534717983     steps=   60 RMS= 0.48404E-02 Markov E=    -121.776267818670     t=     4209.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70342 E=    -120.702560368944     steps=   73 RMS= 0.68470E-02 Markov E=    -121.776267818670     t=     4209.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70343 E=    -121.774616925861     steps=  102 RMS= 0.75645E-02 Markov E=    -121.776267818670     t=     4209.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70344 E=    -121.264410214442     steps=   76 RMS= 0.78491E-02 Markov E=    -121.774616925861     t=     4209.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70345 E=    -119.575040057482     steps=   96 RMS= 0.69138E-02 Markov E=    -121.774616925861     t=     4209.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70346 E=    -121.530184531307     steps=   83 RMS= 0.74987E-02 Markov E=    -121.774616925861     t=     4209.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70347 E=    -121.775844691542     steps=   57 RMS= 0.73956E-02 Markov E=    -121.774616925861     t=     4209.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70348 E=    -121.775022122051     steps=   59 RMS= 0.75272E-02 Markov E=    -121.775844691542     t=     4209.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70349 E=    -121.775692123569     steps=   76 RMS= 0.67251E-02 Markov E=    -121.775022122051     t=     4209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70350 E=    -121.223365944677     steps=  101 RMS= 0.66810E-02 Markov E=    -121.775692123569     t=     4209.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70351 E=    -119.374714193444     steps=  101 RMS= 0.74884E-02 Markov E=    -121.775692123569     t=     4210.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70352 E=    -121.225476935995     steps=  111 RMS= 0.66980E-02 Markov E=    -121.775692123569     t=     4210.1
guidesymopt> initial guidesym value for identity orientation=    -19.81669880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32482657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75789513     iterations=     8 aa     0.644565E-01   -0.406473        -1.60683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97858425     iterations=     9 aa    -0.497764        -1.18399        -1.00238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66435086     iterations=     8 aa     0.381508        -2.59137       -0.259910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05848372     iterations=    19 aa    -0.537472        -1.08686        -2.30042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05848372     iterations=    15 aa     0.199477       -0.967055        -1.11547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76700228     iterations=     9 aa     0.194434        -1.55923        0.139767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14158644     iterations=    20 aa     0.379863        -2.06375       -0.828680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14158644     iterations=    16 aa      1.36536        -1.45861       -0.114196    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.86956628     iterations=     8 aa    -0.432281         1.09654         2.03206    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.86956628     iterations=    15 aa     -2.35020        0.864800E-01   -0.932874    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.86956628     iterations=    10 aa     0.673469        0.687776       -0.554196E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98063750     iterations=    12 aa    -0.911004       -0.754798        -3.14702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69688953     iterations=     7 aa     -1.15254         1.59086         1.39905    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.86956628     iterations=     8 aa     -2.33778        0.463731E-02   -0.899137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31573811     iterations=    12 aa     0.637521        -1.01447         2.31476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14158644     iterations=    18 aa      1.59715        -1.20012        0.109685    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.86956628     iterations=    20 aa     0.906469E-01     1.02626         1.20457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07871375     iterations=    14 aa     0.382659        -1.84916       -0.807912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84406852     iterations=    15 aa     -2.01513         1.25007        0.419560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32482657     iterations=    22 aa      2.30115       -0.219907E-01   -0.715374    
guidesymopt> BEST orientation guidesym value     -21.86956628     for aa    -0.4322813431         1.096540927         2.032062402     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2254769     RMS=    0.6697998042E-02
guidesymcheck> mean and sd:         0.2725623819        0.3571538920 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4026446715        1.4026446715       -3.3849335360
guidesymcheck> mean and sd:         0.2730792160        0.3688399600 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5484759466        2.9511206181       -3.3849335360
       7        1.6762410793        2.5993851143       -2.7379555821
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70353 E=     -121.3332198080 steps=   87 RMS= 0.73224E-02                               t=     4210.2
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70354 E=     -121.3470479569 steps=   87 RMS= 0.73609E-02                               t=     4210.2
guidesymcheck> new minimum improves the energy from     -121.2254769     to     -121.3470480    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70355 E=    -121.216447150598     steps=  104 RMS= 0.73904E-02 Markov E=    -121.347047956907     t=     4210.3
guidesymopt> initial guidesym value for identity orientation=    -19.70075102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.73154565    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69833616     iterations=    16 aa     -1.17708        0.959736        -1.08534    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.73154565     iterations=     9 aa     -1.16697        -1.88240        0.259378    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.73154565     iterations=    19 aa      2.28747        -1.79164         1.46287    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.73154565     iterations=    22 aa     -2.22294       -0.486694       -0.620423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27140957     iterations=    14 aa      1.74502        -1.20425        0.260714    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.73154565     iterations=    11 aa     0.997144        0.127185        -1.20862    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31653029     iterations=    11 aa     0.537677       -0.679951        0.585569E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69435891     iterations=    14 aa      1.26197         1.23624       -0.612967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69833616     iterations=     7 aa    -0.252504        -1.93448         2.24370    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69435891     iterations=     8 aa     -1.38111         1.49684         1.56933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31653029     iterations=    20 aa     -2.10933        0.987513        0.512024    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87721738     iterations=    15 aa     0.751561E-01   -0.956993E-01    0.907078E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65654272     iterations=    11 aa    -0.553012        0.910030        -1.68140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01563308     iterations=     9 aa      1.25247         2.02589        0.615070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87721738     iterations=    14 aa     0.354463E-01   -0.118697       -0.659429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69833616     iterations=    22 aa     -1.04711         1.17149        -1.33314    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64003849     iterations=    13 aa     -1.19300         2.87694        0.460371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01563308     iterations=     8 aa    -0.867408        0.218357E-01   -0.803870    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84191736     iterations=    11 aa      2.26914       -0.116479         2.14448    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.73154565     iterations=     7 aa      1.05017       -0.646238E-01    -1.55036    
guidesymopt> BEST orientation guidesym value     -22.73154565     for aa     -2.222938241       -0.4866935764       -0.6204232722     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2164472     RMS=    0.7390373402E-02
guidesymcheck> mean and sd:         0.1676059528        0.2647703816 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3953929001        1.3953929001       -2.0451403091
guidesymcheck> mean and sd:         0.1707421092        0.2718381181 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.1411934970        1.6758062200       -2.6262739707
      55        1.3722024041        2.7675953042       -2.0451403091
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70356 E=     -121.1572917683 steps=   42 RMS= 0.72443E-02                               t=     4210.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70357 E=     -120.2154309472 steps=   46 RMS= 0.55506E-02                               t=     4210.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70358 E=    -120.312491875781     steps=  110 RMS= 0.73911E-02 Markov E=    -121.216447150598     t=     4210.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70359 E=    -120.210429187317     steps=   98 RMS= 0.64455E-02 Markov E=    -121.216447150598     t=     4210.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70360 E=    -119.939538257500     steps=   87 RMS= 0.78514E-02 Markov E=    -121.216447150598     t=     4210.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70361 E=    -119.994336002574     steps=  137 RMS= 0.72664E-02 Markov E=    -121.216447150598     t=     4210.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70362 E=    -121.151247953231     steps=   84 RMS= 0.72686E-02 Markov E=    -121.216447150598     t=     4210.6
guidesymopt> initial guidesym value for identity orientation=    -19.72966663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.66226978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01949489     iterations=    14 aa     -2.79683        0.513312       -0.579516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10498883     iterations=    13 aa    -0.167959       -0.842583        -1.20970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26327636     iterations=    13 aa     -1.96144        -2.26910         1.28643    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18965347     iterations=     8 aa     0.172329        -1.00680        -1.03880    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76217579     iterations=     8 aa      1.08152         2.48409        0.502850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85118037     iterations=    28 aa      2.43658         1.94078       -0.172749    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09808877     iterations=    12 aa      2.36773        0.131629       -0.543277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.49362104     iterations=     8 aa     -1.57576        -1.48804         1.62260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13235458     iterations=    17 aa      1.12579         1.14931        -2.62966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26327636     iterations=    16 aa     0.943099        0.679895E-01     1.75736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10498883     iterations=    11 aa    -0.557253       -0.790403        -1.98339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09808877     iterations=     9 aa     0.430125        -1.05382         2.51024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30723372     iterations=    13 aa     -1.09853        0.911699        -2.25730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89381827     iterations=    21 aa    -0.280711        -1.61801       -0.245772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26327636     iterations=    12 aa     -1.23665         1.97130       -0.144955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69200994     iterations=     5 aa      1.97488       -0.241722E-01    -1.22959    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81715493     iterations=    13 aa     0.561072         2.04720       -0.677914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89381827     iterations=    10 aa    -0.697627        -1.52320       -0.637119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26327636     iterations=     8 aa    -0.450725         2.33679       -0.507618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26327636     iterations=    13 aa    -0.481142       -0.916244        -2.21170    
guidesymopt> BEST orientation guidesym value     -22.66226978     for aa    -0.7891492105        -2.101779820        0.4626558771     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.1512480     RMS=    0.7268567110E-02
guidesymcheck> mean and sd:         0.1793012199        0.2770048680 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.0781933661        1.0781933661       -3.2233473042
      55        1.4442636753        1.4442636753       -2.1301539083
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70363 E=     -121.2441347291 steps=   63 RMS= 0.61299E-02                               t=     4210.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70364 E=     -121.5099711930 steps=   64 RMS= 0.77117E-02                               t=     4210.8
guidesymcheck> mean and sd:         0.1819579629        0.2780102178 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.2684744187        1.7346736194       -3.2314707497
      55        1.2990745438        2.7433382191       -2.3650478091
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70365 E=     -121.2043382240 steps=   41 RMS= 0.56646E-02                               t=     4210.8
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70366 E=     -120.7412947718 steps=   72 RMS= 0.70250E-02                               t=     4210.8
guidesymcheck> new minimum improves the energy from     -121.1512480     to     -121.5099712    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70367 E=    -121.339390312408     steps=   86 RMS= 0.72093E-02 Markov E=    -121.509971192987     t=     4210.9
guidesymopt> initial guidesym value for identity orientation=    -19.71629234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.77863032    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06539594     iterations=    19 aa      1.03753        0.347597E-03     1.41571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82234921     iterations=     8 aa     -1.09859        -1.76876        -1.04428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09904309     iterations=     9 aa      1.46800         2.23615        -1.12602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72502542     iterations=     9 aa    -0.200714        -2.68571         1.70286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06539594     iterations=    21 aa     -1.52629         1.58134       -0.367866E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.77863032     iterations=     7 aa    -0.130469         1.07373         1.64812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65253205     iterations=    11 aa     0.308145        -1.61773        0.141303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63186614     iterations=     9 aa     -1.43211       -0.184740        0.931980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82234921     iterations=     8 aa     0.621862         1.16413        -1.28202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93066302     iterations=    10 aa      1.93779         1.08504       -0.410045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83313487     iterations=    11 aa      1.07111         2.18985        0.605307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04919339     iterations=    18 aa    -0.993252        0.767886        -2.27324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64020052     iterations=     8 aa     -1.63962       -0.351394        -1.46903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73441995     iterations=     8 aa     -2.57590         1.73375       -0.306700E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06532742     iterations=    13 aa     0.515174       -0.760981       -0.396942    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06532742     iterations=    15 aa     0.125205E-01    -1.00968        -1.47079    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49469261     iterations=    12 aa     -1.25341       -0.691478        -2.14329    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.77863032     iterations=     8 aa     0.456573        0.847134        0.526811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83313487     iterations=     9 aa      1.42166         1.92758        0.440683    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65253205     iterations=     6 aa     -1.09839        -1.39828        -1.13921    
guidesymopt> BEST orientation guidesym value     -23.77863032     for aa     0.4565728610        0.8471344210        0.5268114815     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5099712     RMS=    0.7209269024E-02
guidesymcheck> mean and sd:         0.0605644951        0.1932355397 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        0.7874077516        0.7874077516       -3.4520690373
      55        1.2930925073        1.2930925073       -2.3650478091
guidesymcheck> suggest replacing atom       55 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70368 E=     -121.5170845218 steps=   44 RMS= 0.78167E-02                               t=     4210.9
guidesymcheck> suggest replacing atom       44 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70369 E=     -120.9517948340 steps=   78 RMS= 0.74033E-02                               t=     4211.0
guidesymcheck> mean and sd:         0.0599676763        0.1913984034 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        0.7411798042        1.2192283317       -3.1533717488
      62        1.3011240537        1.4842778122       -3.5059971897
guidesymcheck> suggest replacing atom       62 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70370 E=     -121.6549435435 steps=   54 RMS= 0.65443E-02                               t=     4211.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70371 E=     -120.7958545711 steps=   70 RMS= 0.62134E-02                               t=     4211.0
guidesymcheck> new minimum improves the energy from     -121.5099712     to     -121.6549435    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70372 E=    -121.905373950167     steps=   73 RMS= 0.69299E-02 Markov E=    -121.654943543523     t=     4211.1
guidesymopt> initial guidesym value for identity orientation=    -19.63418636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.07140983    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.57648268     iterations=     8 aa    -0.894371        -1.71387       -0.718725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02457105     iterations=     9 aa     0.964055        0.258681        -1.90089    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79462475     iterations=    16 aa     0.252300        -1.21929        0.197651    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90317441     iterations=     7 aa    -0.258967         2.67998         1.23634    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.46455112     iterations=     9 aa     -1.03678        -1.07450        0.773871    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.51699172     iterations=    14 aa     0.704552        -1.79666        0.152399    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.30945929     iterations=     8 aa      1.84880         1.13693       -0.892620    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29616134     iterations=    12 aa     -2.36198       -0.615956         1.13373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.50594434     iterations=     9 aa      1.05533        0.596531         1.14982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05504844     iterations=     9 aa    -0.983421        0.567144        0.596395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29616134     iterations=    14 aa      3.27087        0.624210        -1.48729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98806564     iterations=     8 aa      1.17925        -1.85279         1.30736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73301673     iterations=     7 aa     0.813236         1.66004         1.67622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29616134     iterations=    10 aa     0.232576       -0.988040       -0.957070    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.51699172     iterations=    13 aa    -0.672213        -1.89590       -0.790036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64812960     iterations=    10 aa     0.352367E-01   -0.214150E-01    -1.40989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02457105     iterations=     9 aa    -0.394129        0.828687         1.36965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.51699172     iterations=    14 aa     0.936357         1.05318        -1.69142    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.30945929     iterations=    10 aa     -1.54003        0.314516        -2.55782    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.07140983     iterations=     8 aa     0.517402        0.810443        0.407449    
guidesymopt> BEST orientation guidesym value     -24.07140983     for aa     -2.189519622       -0.5357808662       -0.6008649620     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9053740     RMS=    0.6929882409E-02
guidesymcheck> mean and sd:         0.0591870370        0.1778701614 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        0.9016478684        0.9016478684       -3.6382538628
      55        1.0344628915        1.0344628915       -3.2921895381
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70373 E=     -121.6616568960 steps=   72 RMS= 0.78450E-02                               t=     4211.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70374 E=     -121.9421486845 steps=   48 RMS= 0.63368E-02                               t=     4211.2
guidesymcheck> mean and sd:         0.0588048833        0.1739340118 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        0.8281028666        0.9027609685       -3.1976669940
      26        1.0227792816        1.9244271500       -3.6026730644
guidesymcheck> suggest replacing atom       26 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70375 E=     -121.9414869482 steps=   44 RMS= 0.72611E-02                               t=     4211.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70376 E=     -120.4225895519 steps=   72 RMS= 0.67370E-02                               t=     4211.3
guidesymcheck> new minimum improves the energy from     -121.9053740     to     -121.9421487    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70377 E=    -120.707248835984     steps=   53 RMS= 0.67514E-02 Markov E=    -121.942148684483     t=     4211.3
guidesymopt> initial guidesym value for identity orientation=    -19.73337894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.48866510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.48866510     iterations=    14 aa    -0.943332        -2.00248        0.387582    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16541092     iterations=    16 aa      1.02838       -0.510966E-01     1.43442    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19956253     iterations=    12 aa      1.95007       -0.730154        0.609744    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.48866510     iterations=    10 aa     -2.16986       -0.588343       -0.578545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02572394     iterations=    10 aa    -0.809877       -0.374273        0.229438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62172507     iterations=     8 aa      1.00009        -1.25215        0.937164    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19956253     iterations=    22 aa      2.21434         1.00105         1.44774    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.48866510     iterations=    14 aa    -0.837800        -2.05870        0.446758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68137351     iterations=    10 aa      1.04657         1.26592       -0.980184    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.48866510     iterations=    11 aa      1.01705        -1.03415        -2.80325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19550449     iterations=    24 aa     0.512522         2.44374       -0.859927    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96992648     iterations=     9 aa     -1.60962         1.32244        0.961246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19956253     iterations=    12 aa     0.423005E-01     1.21764        -1.34398    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19956253     iterations=    13 aa     -1.31170       -0.618149         2.23338    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.48866510     iterations=    13 aa      1.05796        -2.30663         1.23101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96992648     iterations=     6 aa     0.512231        -1.09417        0.532516    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19956253     iterations=    17 aa      2.21208         1.01575         1.45275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19956253     iterations=    14 aa    -0.135233         1.17242        -1.08253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83043608     iterations=    13 aa     0.955405         1.48985         1.51492    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19956253     iterations=    22 aa      1.89186       -0.838934        0.537648    
guidesymopt> BEST orientation guidesym value     -24.48866510     for aa     -1.658599559        -1.426870258       -0.8469942582E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9421487     RMS=    0.6751366522E-02
guidesymcheck> mean and sd:         0.0244595937        0.0645487384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4352297701        0.4352297701       -3.2862545436
guidesymcheck> mean and sd:         0.0255139200        0.0714334816 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5027066540        0.9379364241       -3.2862545436
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70378 E=    -120.487509224978     steps=   86 RMS= 0.56778E-02 Markov E=    -121.942148684483     t=     4211.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70379 E=    -119.366779684936     steps=  136 RMS= 0.66035E-02 Markov E=    -121.942148684483     t=     4211.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70380 E=    -121.942693664009     steps=   64 RMS= 0.78069E-02 Markov E=    -121.942148684483     t=     4211.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70381 E=    -121.942435981760     steps=   78 RMS= 0.68884E-02 Markov E=    -121.942693664009     t=     4211.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70382 E=    -121.942450360095     steps=   60 RMS= 0.74790E-02 Markov E=    -121.942435981760     t=     4211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70383 E=    -121.942608028027     steps=   54 RMS= 0.69798E-02 Markov E=    -121.942450360095     t=     4211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70384 E=    -120.428199207074     steps=   62 RMS= 0.58086E-02 Markov E=    -121.942608028027     t=     4211.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70385 E=    -121.942455082269     steps=   56 RMS= 0.62098E-02 Markov E=    -121.942608028027     t=     4211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70386 E=    -120.697045489040     steps=  100 RMS= 0.65897E-02 Markov E=    -121.942455082269     t=     4211.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70387 E=    -121.942848769778     steps=   62 RMS= 0.52457E-02 Markov E=    -121.942455082269     t=     4211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70388 E=    -120.857017234559     steps=  139 RMS= 0.78266E-02 Markov E=    -121.942848769778     t=     4211.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70389 E=    -121.937497325671     steps=   76 RMS= 0.61322E-02 Markov E=    -121.942848769778     t=     4211.9
guidesymopt> initial guidesym value for identity orientation=    -19.77080477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.50734628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05713722     iterations=    10 aa     0.163683       -0.545667         3.12336    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90916266     iterations=    12 aa      1.64151        0.836092         1.23043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63900710     iterations=    10 aa     0.358350        0.110711         1.46548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06916065     iterations=    10 aa    -0.260721         2.38891       -0.221152    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.50734628     iterations=    12 aa     -1.15250        -1.87326        0.262488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89811418     iterations=    10 aa      2.44666        -1.10342       -0.619975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01890522     iterations=    10 aa    -0.667190        -1.09932        -1.16370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23791593     iterations=     9 aa     0.986677         2.38482       -0.999188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52861557     iterations=    10 aa      1.81540        -1.85365        0.169422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90916266     iterations=    11 aa     -1.50293       -0.193026        0.801580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23716434     iterations=    11 aa    -0.836774        -2.16196        -1.27852    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.50734628     iterations=    11 aa    -0.994928        -1.97329        0.356693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23716434     iterations=    19 aa      2.20362         1.08897         1.47749    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23791593     iterations=    18 aa     -2.25425        0.770344        0.540522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28634051     iterations=    12 aa      2.59285        -1.04922         1.27857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83917942     iterations=     8 aa    -0.627031         1.27063       -0.972838    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.50734628     iterations=     8 aa     -1.04714        -1.94178        0.326076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85402505     iterations=    12 aa    -0.249291        -2.13173         2.06701    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85402505     iterations=     8 aa      1.53823       -0.858972E-01   -0.885223E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05713722     iterations=    11 aa      1.73803         2.24027        0.307340    
guidesymopt> BEST orientation guidesym value     -24.50734628     for aa     0.1810867891        -2.351889765        0.9253644842     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9374973     RMS=    0.6132209400E-02
guidesymcheck> mean and sd:         0.0234203662        0.0634202450 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4303409879        0.4303409879       -3.2736866443
guidesymcheck> mean and sd:         0.0246437137        0.0714984097 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5086352260        0.9389762139       -3.2736866443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70390 E=    -121.938540432865     steps=   62 RMS= 0.77929E-02 Markov E=    -121.937497325671     t=     4211.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70391 E=    -121.939928539738     steps=   60 RMS= 0.68734E-02 Markov E=    -121.938540432865     t=     4212.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70392 E=    -121.573398371077     steps=   82 RMS= 0.73274E-02 Markov E=    -121.939928539738     t=     4212.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70393 E=    -121.154738175778     steps=   91 RMS= 0.66568E-02 Markov E=    -121.939928539738     t=     4212.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70394 E=    -121.937603278408     steps=   66 RMS= 0.77524E-02 Markov E=    -121.939928539738     t=     4212.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70395 E=    -121.943907953944     steps=   66 RMS= 0.61817E-02 Markov E=    -121.937603278408     t=     4212.2
guidesymopt> initial guidesym value for identity orientation=    -19.61276330    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.48439686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02592404     iterations=    10 aa     0.803521       -0.287886         1.64177    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.48439686     iterations=    17 aa      1.06499       -0.479345E-01    -1.52118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05496358     iterations=    16 aa    -0.993551        -2.06351        -1.51061    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03438094     iterations=     9 aa    -0.993802        0.822776        -2.33332    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53056277     iterations=     8 aa     0.142431       -0.353227        -1.80649    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.48439686     iterations=    15 aa     -2.35475        0.214557       -0.940625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.61898126     iterations=    11 aa      1.06796        -1.35860         1.13073    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.48439686     iterations=    19 aa     0.774825        0.564772       -0.287825    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77292836     iterations=    12 aa     0.415446         1.79492        -2.08633    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05991865     iterations=    16 aa     -1.57339         1.67757        0.510126E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88748431     iterations=    12 aa      1.41460       -0.245801         2.08228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05496358     iterations=    21 aa     -1.19513        0.415029        0.808618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03438094     iterations=    11 aa      1.83624         1.14309       -0.603860E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.48439686     iterations=    12 aa     -2.02854       -0.895454       -0.415152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05496358     iterations=    19 aa     0.486937         1.39486        -1.88089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03438094     iterations=    10 aa     -1.06474        0.218488        -1.47955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05991865     iterations=    15 aa      1.45553         2.23982        -1.14617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75902474     iterations=    14 aa    -0.580230        -1.90240         1.79755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02592404     iterations=    17 aa     0.962852       -0.473844E-02     2.26965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.55969017     iterations=    12 aa    -0.764660        -2.82946       -0.225977    
guidesymopt> BEST orientation guidesym value     -24.48439686     for aa     -2.028535538       -0.8954542592       -0.4151517943     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9439080     RMS=    0.6181707331E-02
guidesymcheck> mean and sd:         0.0251602889        0.0704399074 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5044071420        0.5044071420       -3.2976794045
guidesymcheck> mean and sd:         0.0250925588        0.0699796449 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5000724163        1.0044795583       -3.2976794045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70396 E=    -121.942519584336     steps=   62 RMS= 0.68665E-02 Markov E=    -121.943907953944     t=     4212.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70397 E=    -120.270214881781     steps=   60 RMS= 0.74449E-02 Markov E=    -121.942519584336     t=     4212.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70398 E=    -121.939787104893     steps=   55 RMS= 0.79682E-02 Markov E=    -121.942519584336     t=     4212.3
guidesymopt> initial guidesym value for identity orientation=    -19.64015812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.50187746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07093385     iterations=    26 aa    -0.758420        0.968128       -0.185548    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77923111     iterations=     9 aa      1.48964       -0.359835       -0.429638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04255819     iterations=    23 aa     0.486949        -1.07679         2.31123    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02792553     iterations=    10 aa     -1.47846         2.30331         1.45321    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07093385     iterations=    17 aa     -1.17290        0.463401        0.735398    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81389855     iterations=    11 aa      2.61502       -0.719848       -0.419485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07093385     iterations=    14 aa     -1.31221        -1.21171         2.53372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96284781     iterations=    11 aa     0.122696        -1.18618         2.48536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89464064     iterations=     6 aa     -1.06142       -0.871082        -1.88065    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89464064     iterations=     8 aa      1.26659       -0.459821         1.78757    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.50187746     iterations=    14 aa     0.916349        0.351275       -0.773501    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07093385     iterations=    16 aa      1.99734         1.36325         1.67894    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.50187746     iterations=    23 aa      1.09174       -0.660906        -2.39659    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03199787     iterations=    18 aa     0.763997       -0.342074         1.50476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.25579245     iterations=    10 aa    -0.268223        0.612718        -1.63894    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.51012047     iterations=    11 aa     -2.17145        0.225619E-01     2.07695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04255819     iterations=    14 aa      1.48788         1.67018        0.123916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77923111     iterations=    10 aa      1.49361        0.297106        0.263031    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61771377     iterations=    18 aa      1.80896        0.523646        -1.82886    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.50187746     iterations=    15 aa     0.585412        -2.36285         1.07784    
guidesymopt> BEST orientation guidesym value     -24.50187746     for aa     -1.604211337        -1.486917496       -0.4348940772E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9397871     RMS=    0.7968191135E-02
guidesymcheck> mean and sd:         0.0239536014        0.0651637498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4505887207        0.4505887207       -3.2805274067
guidesymcheck> mean and sd:         0.0250192929        0.0722992819 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5187929789        0.9693816996       -3.2805274067
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70399 E=    -121.938325267823     steps=   62 RMS= 0.76460E-02 Markov E=    -121.939787104893     t=     4212.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70400 E=    -121.942330537749     steps=   63 RMS= 0.58194E-02 Markov E=    -121.938325267823     t=     4212.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70401 E=    -121.942710163217     steps=   66 RMS= 0.77268E-02 Markov E=    -121.942330537749     t=     4212.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70402 E=    -121.942595060107     steps=   70 RMS= 0.72539E-02 Markov E=    -121.942710163217     t=     4212.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70403 E=    -121.938726931746     steps=   73 RMS= 0.76399E-02 Markov E=    -121.942595060107     t=     4212.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70404 E=    -121.936962616018     steps=   59 RMS= 0.78885E-02 Markov E=    -121.938726931746     t=     4212.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70405 E=    -121.937024161725     steps=   66 RMS= 0.79794E-02 Markov E=    -121.936962616018     t=     4212.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70406 E=    -121.941645136620     steps=   51 RMS= 0.66495E-02 Markov E=    -121.937024161725     t=     4212.6
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70407 E=    -121.061512067169     steps=   68 RMS= 0.75536E-02 Markov E=    -121.941645136620     t=     4212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70408 E=    -120.989445264394     steps=   50 RMS= 0.68133E-02 Markov E=    -121.941645136620     t=     4212.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70409 E=    -121.594030228899     steps=  113 RMS= 0.73115E-02 Markov E=    -121.941645136620     t=     4212.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70410 E=    -120.762282813954     steps=  122 RMS= 0.68601E-02 Markov E=    -121.941645136620     t=     4212.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70411 E=    -121.936649771424     steps=   51 RMS= 0.69354E-02 Markov E=    -121.941645136620     t=     4212.9
guidesymopt> initial guidesym value for identity orientation=    -19.79899923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.52175719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20737295     iterations=    10 aa      2.08339        0.834403       -0.404454    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.52175719     iterations=    19 aa      1.01454        0.128285        -1.21386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.52175719     iterations=    16 aa    -0.375958E-02     1.05328         1.44380    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99792381     iterations=    18 aa     -1.32810        -1.09389         1.57409    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.52175719     iterations=    15 aa     -1.32688        0.913982         3.06512    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.52175719     iterations=    14 aa     0.824196        0.498545       -0.447519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26451250     iterations=    11 aa     -2.24699        0.801543        0.528045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67672011     iterations=     8 aa    -0.548834        -2.50368         1.61737    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.52175719     iterations=    18 aa    -0.333166         1.10177         1.96105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67672011     iterations=    17 aa     -1.79635        -1.11904        0.833086    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29368216     iterations=    21 aa      2.24126        0.823128         1.38863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29368216     iterations=    20 aa      1.14602        -1.67682       -0.148057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93246783     iterations=     8 aa    -0.608303        0.371614        -1.90318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.33899999     iterations=     7 aa     0.888525E-01    -1.60527        -1.61527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60925135     iterations=     7 aa      2.90617       -0.322668        0.624555    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.52175719     iterations=    14 aa     -1.97044        -1.00035       -0.355998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14106070     iterations=     8 aa    -0.326614       -0.114231        0.159892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65881470     iterations=     6 aa     -1.49198         2.38661       -0.250348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99792381     iterations=     9 aa     0.222704         1.93859        -2.07153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29368216     iterations=    13 aa     -1.04395        0.471754        0.766186    
guidesymopt> BEST orientation guidesym value     -24.52175719     for aa      1.014536112        0.1282849642        -1.213859045     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9366498     RMS=    0.6935438969E-02
guidesymcheck> mean and sd:         0.0240083337        0.0712829731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5118899321        0.5118899321       -3.2643246213
guidesymcheck> mean and sd:         0.0230234925        0.0646637060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4488600915        0.9607500236       -3.2643246213
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70412 E=    -121.011671142041     steps=   86 RMS= 0.72403E-02 Markov E=    -121.936649771424     t=     4213.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70413 E=    -121.031060829288     steps=   71 RMS= 0.70580E-02 Markov E=    -121.936649771424     t=     4213.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70414 E=    -121.025069150135     steps=  132 RMS= 0.73090E-02 Markov E=    -121.936649771424     t=     4213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70415 E=    -121.938679451119     steps=   55 RMS= 0.79868E-02 Markov E=    -121.936649771424     t=     4213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70416 E=    -121.937495265830     steps=   53 RMS= 0.78708E-02 Markov E=    -121.938679451119     t=     4213.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70417 E=    -121.943271236529     steps=   73 RMS= 0.77781E-02 Markov E=    -121.937495265830     t=     4213.2
guidesymopt> initial guidesym value for identity orientation=    -19.74830846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.47900513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23515826     iterations=    18 aa     -1.16083        0.253384         1.12975    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23515826     iterations=    23 aa    -0.238780         1.13776       -0.913769    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85052403     iterations=    16 aa    -0.519773        -1.92734         1.90809    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.47900513     iterations=    15 aa      1.06844       -0.815533        -2.57537    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.47900513     iterations=    17 aa      1.08586       -0.163792        -1.70846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17805675     iterations=    17 aa    -0.888178       -0.327834       -0.726878    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21332118     iterations=     9 aa     0.949659        0.853274         2.94486    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.47900513     iterations=    10 aa     -1.61751        -1.47244       -0.532737E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91902438     iterations=     7 aa    -0.667835        -2.16979        -2.06163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01128930     iterations=    13 aa     0.268756        -1.18960        0.189712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18164936     iterations=     7 aa      1.60911         2.11492        -1.35115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85052403     iterations=     6 aa      1.02592        -1.45185        -1.47160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.29829996     iterations=     7 aa     0.777827       -0.983043         1.64225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69404712     iterations=     9 aa     -1.58247        0.950069         1.63732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61524386     iterations=    13 aa     0.666923         2.94937       -0.521375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26178550     iterations=     7 aa     -1.19135        -1.94565       -0.226498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17805675     iterations=     9 aa     0.972706         2.02834        0.413142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17805675     iterations=    11 aa    -0.421935       -0.843602        0.669202    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.47900513     iterations=    12 aa     0.166961        -2.35048        0.920671    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75910878     iterations=    11 aa    -0.761661E-02    0.398579E-01    0.142089    
guidesymopt> BEST orientation guidesym value     -24.47900513     for aa      1.068436771       -0.8155334765        -2.575369590     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9432712     RMS=    0.7778132578E-02
guidesymcheck> mean and sd:         0.0257562555        0.0722462073 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5201555978        0.5201555978       -3.2936720483
guidesymcheck> mean and sd:         0.0250852882        0.0677083848 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4772136951        0.9973692929       -3.2936720483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70418 E=    -121.135809793538     steps=   61 RMS= 0.66594E-02 Markov E=    -121.943271236529     t=     4213.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70419 E=    -121.942658257589     steps=   57 RMS= 0.62758E-02 Markov E=    -121.943271236529     t=     4213.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70420 E=    -120.967449605029     steps=  123 RMS= 0.60032E-02 Markov E=    -121.942658257589     t=     4213.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70421 E=    -121.938615433172     steps=   54 RMS= 0.75991E-02 Markov E=    -121.942658257589     t=     4213.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70422 E=    -121.938612869167     steps=   63 RMS= 0.75519E-02 Markov E=    -121.942658257589     t=     4213.4
guidesymopt> initial guidesym value for identity orientation=    -19.75503875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.50327767    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.50327767     iterations=    12 aa     0.177157        -2.35141        0.923730    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.50327767     iterations=    11 aa     0.393064        -2.36436         1.00749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22116016     iterations=    14 aa    -0.643769       -0.892590        -2.44851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89322649     iterations=     8 aa    -0.607089        0.312753        -1.75441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01225211     iterations=    13 aa      1.47004       -0.356195         2.05397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22116016     iterations=    18 aa      2.37526         1.71954        -1.27402    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91082585     iterations=    23 aa     0.204912         1.86456        -2.01279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04075003     iterations=    11 aa      2.53738        -1.30964       -0.358711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27584005     iterations=    22 aa     -2.65504        0.760048E-01    -1.17649    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85360077     iterations=    10 aa     -1.25101         1.18881        -1.16831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04075003     iterations=     8 aa    -0.251416       -0.289853         1.14349    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17708406     iterations=    18 aa     0.255975         2.32176        0.765874    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59067319     iterations=     9 aa    -0.273235        0.350320        0.759631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23771286     iterations=    14 aa      1.26262        -1.58712       -0.632052E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.50327767     iterations=    15 aa     0.593396        -2.36237         1.08009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91082585     iterations=     9 aa    -0.874396        -1.83562         2.25423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17708406     iterations=     6 aa     0.964228         2.03480        0.422536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21037485     iterations=    16 aa     0.192290        -1.18425         2.04369    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21037485     iterations=    14 aa    -0.889764       -0.412347       -0.307388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01225211     iterations=    13 aa    -0.257180         1.91802        0.129424E-01
guidesymopt> BEST orientation guidesym value     -24.50327767     for aa     0.1771573080        -2.351407816        0.9237299428     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9386129     RMS=    0.7551900735E-02
guidesymcheck> mean and sd:         0.0239422473        0.0657439835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4571849094        0.4571849094       -3.2788979454
guidesymcheck> mean and sd:         0.0249161223        0.0722901861 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5195129092        0.9766978186       -3.2788979454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70423 E=    -121.409607952629     steps=   54 RMS= 0.74083E-02 Markov E=    -121.938612869167     t=     4213.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70424 E=    -121.939123345253     steps=   63 RMS= 0.77149E-02 Markov E=    -121.938612869167     t=     4213.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70425 E=    -120.512710138503     steps=  108 RMS= 0.76388E-02 Markov E=    -121.939123345253     t=     4213.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70426 E=    -121.939275850383     steps=   71 RMS= 0.77078E-02 Markov E=    -121.939123345253     t=     4213.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70427 E=    -121.937083918080     steps=   55 RMS= 0.76830E-02 Markov E=    -121.939275850383     t=     4213.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70428 E=    -119.591587071837     steps=  126 RMS= 0.54229E-02 Markov E=    -121.937083918080     t=     4213.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70429 E=    -121.942604569689     steps=   48 RMS= 0.61458E-02 Markov E=    -121.937083918080     t=     4213.8
guidesymopt> initial guidesym value for identity orientation=    -19.79021779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.48591467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19537650     iterations=     8 aa    -0.135455       -0.990691         1.25830    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25502998     iterations=    10 aa    -0.381153         2.44142         1.18570    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08573652     iterations=    10 aa     0.668373         1.83023       -0.594830    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28696424     iterations=     8 aa      2.24121        0.811197         1.38774    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57908467     iterations=     7 aa    -0.540643         1.69514         1.13606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.57908467     iterations=     9 aa      1.72246        0.531031        -1.22218    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92201565     iterations=    20 aa      2.18078        -1.69862       -0.776216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25149978     iterations=    17 aa     -1.06806         2.07723       -0.216851    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59085283     iterations=     8 aa     0.478548        0.324445        -2.38644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28696424     iterations=    11 aa      1.56412        -1.29688        0.205763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08573652     iterations=     9 aa     0.391632         1.88310       -0.401873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87406040     iterations=     7 aa      1.44252       -0.719682       -0.715033    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.48591467     iterations=    13 aa     -2.34164        0.888768E-01   -0.889603    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28696424     iterations=    17 aa    -0.945029        -2.14047        -1.32144    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28696424     iterations=    31 aa     0.551904         1.24792        -1.97929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.31615067     iterations=     8 aa     0.411628         2.01506        0.607280E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08573652     iterations=    18 aa     0.437783        -1.17256        0.459701    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72447251     iterations=    10 aa     0.159466E-01     1.57758        0.525575E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72447251     iterations=    20 aa     -1.38117        -1.05596        -1.34265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08573652     iterations=    14 aa    -0.890179        -1.03476        -1.37738    
guidesymopt> BEST orientation guidesym value     -24.48591467     for aa     -2.350074854        0.1622034678       -0.9195054544     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9426046     RMS=    0.6145819841E-02
guidesymcheck> mean and sd:         0.0244296475        0.0651431285 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4495112674        0.4495112674       -3.2808907284
guidesymcheck> mean and sd:         0.0255577662        0.0726834873 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5217108651        0.9712221326       -3.2808907284
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70430 E=    -120.982607125588     steps=  112 RMS= 0.55226E-02 Markov E=    -121.942604569689     t=     4213.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70431 E=    -121.937453731870     steps=   55 RMS= 0.75217E-02 Markov E=    -121.942604569689     t=     4213.9
guidesymopt> initial guidesym value for identity orientation=    -19.76093624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.51506625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22407719     iterations=    14 aa    -0.762135       -0.611147        0.139039    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22928143     iterations=     9 aa     0.838624       -0.231590         1.13985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.51506625     iterations=     9 aa    -0.600465        -2.16567        0.570797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24998534     iterations=    16 aa      1.00849         1.17233        -2.45947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03183942     iterations=     9 aa     0.103398        -1.20181         2.44375    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70394710     iterations=     9 aa     0.913551         1.35002       -0.846616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22407719     iterations=    12 aa    -0.318575E-01    -1.12400         1.71333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17549735     iterations=     8 aa     -2.31610        0.444768        -1.55603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24998534     iterations=    15 aa     0.782621         1.22154        -2.23917    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77291278     iterations=    15 aa     -3.14066       -0.212866       -0.633989E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70394710     iterations=     8 aa    -0.810691         1.42208        0.888381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86306720     iterations=     4 aa     -1.54067        0.468365       -0.461782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86306720     iterations=     9 aa     -1.51724        0.565399       -0.556823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22928143     iterations=    14 aa     -2.32368        0.616466        0.603914    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06178223     iterations=    20 aa    -0.355530       -0.606050E-01   -0.207385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27790789     iterations=    10 aa    -0.480024        0.837521         1.54764    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18517106     iterations=    13 aa      2.36197       -0.683575        -1.04746    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.51506625     iterations=    19 aa     -1.17242        -1.85980        0.249830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27790789     iterations=    11 aa     0.313416        -2.30065        0.461611    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.51506625     iterations=     6 aa    -0.880311        -2.03740        0.421561    
guidesymopt> BEST orientation guidesym value     -24.51506625     for aa     -1.172423707        -1.859801335        0.2498296841     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9374537     RMS=    0.7521674020E-02
guidesymcheck> mean and sd:         0.0235115798        0.0670183058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4756459056        0.4756459056       -3.2756376367
guidesymcheck> mean and sd:         0.0241764712        0.0715579829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5181989604        0.9938448660       -3.2756376367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70432 E=    -121.342513150430     steps=  109 RMS= 0.59531E-02 Markov E=    -121.937453731870     t=     4214.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70433 E=    -120.403232023777     steps=   86 RMS= 0.76407E-02 Markov E=    -121.937453731870     t=     4214.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70434 E=    -121.942600114078     steps=   64 RMS= 0.75886E-02 Markov E=    -121.937453731870     t=     4214.1
guidesymopt> initial guidesym value for identity orientation=    -19.78432382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.47943533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97448761     iterations=     7 aa     -1.51731       -0.232362E-01    0.533732    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.47943533     iterations=    20 aa     -2.25768         1.26580        -1.28914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91896967     iterations=    14 aa    -0.612800       -0.789714E-01   -0.607455    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57107551     iterations=     9 aa      2.07617       -0.954957        -2.11502    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11924958     iterations=    21 aa    -0.250801       -0.264035         1.09740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20039467     iterations=    12 aa    -0.100625        -1.05385        -1.53274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20039467     iterations=    14 aa    -0.438425        -1.07765        -2.05055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03993159     iterations=     6 aa      1.02900        0.171632         2.60538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27385320     iterations=    24 aa     -1.30690       -0.774165         2.39599    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97448761     iterations=    13 aa      1.49533       -0.698702       -0.183898    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63329577     iterations=     9 aa     0.270974       -0.250909       -0.509696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02947103     iterations=    29 aa     0.158924        -3.05410        -1.42636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91896967     iterations=    19 aa    -0.627035        0.288916        -1.68685    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20039467     iterations=     9 aa      1.13582         2.26973        -1.21440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24613320     iterations=    14 aa     -2.47345        -1.06934         1.11957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27385320     iterations=    16 aa    -0.249426E-01     1.20096        -1.23154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24613320     iterations=     9 aa      3.00410         1.02700        -1.28464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97448761     iterations=    10 aa     -1.45074        0.362513        0.115595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63329577     iterations=     8 aa     -2.55218        -1.39205        0.448447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57107551     iterations=     8 aa     0.791397         1.44607       -0.750254E-01
guidesymopt> BEST orientation guidesym value     -24.47943533     for aa      1.800985832        -2.060843897         1.413101207     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9426001     RMS=    0.7588586794E-02
guidesymcheck> mean and sd:         0.0245549720        0.0639263322 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4282086090        0.4282086090       -3.2856066510
guidesymcheck> mean and sd:         0.0256621551        0.0711170986 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4990683253        0.9272769343       -3.2856066510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70435 E=    -120.791144225074     steps=  138 RMS= 0.75376E-02 Markov E=    -121.942600114078     t=     4214.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70436 E=    -121.938620956939     steps=   58 RMS= 0.79531E-02 Markov E=    -121.942600114078     t=     4214.2
guidesymopt> initial guidesym value for identity orientation=    -19.79969439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.49741323    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26156551     iterations=    12 aa    -0.776626E-01    -1.10898         1.65030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30195546     iterations=    16 aa    -0.831789        -2.15856        -1.27412    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.49741323     iterations=    17 aa     -1.17901        -1.85475        0.246402    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.49741323     iterations=    14 aa     0.693693        0.655935       -0.528124E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67623871     iterations=     8 aa     -1.70062        -1.32314        0.951088    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18023079     iterations=     8 aa     -2.21531       -0.654315E-01    -1.35469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88221168     iterations=     8 aa     0.283415         2.07619         2.09457    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26156551     iterations=     9 aa      1.53300         1.54255        0.222608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09906246     iterations=     7 aa      1.20710       -0.738280         1.58852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60108398     iterations=     9 aa    -0.818970         1.06195         1.05721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30195546     iterations=    15 aa      2.22551        0.960253         1.43966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20309177     iterations=    11 aa     -1.12001         1.90151       -0.230640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65173327     iterations=    10 aa     -2.10762        -2.13064        0.541147    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25909425     iterations=    33 aa     -2.33966        -1.55856         1.20758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20190752     iterations=    12 aa    -0.456016       -0.827825        0.579025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30195546     iterations=    12 aa     0.567323E-01     1.21810        -1.35080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01951964     iterations=     9 aa     -1.35466        0.649016       -0.222186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03660299     iterations=    10 aa     -1.03032       -0.433459        -2.83219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59105014     iterations=     7 aa     -1.44373       -0.678842        -1.07809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25909425     iterations=    10 aa     0.701933       -0.440508        0.602159    
guidesymopt> BEST orientation guidesym value     -24.49741323     for aa     -2.086454781         1.746886260        -1.401918724     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9386210     RMS=    0.7953133460E-02
guidesymcheck> mean and sd:         0.0239135919        0.0646395786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4444821856        0.4444821856       -3.2775743632
guidesymcheck> mean and sd:         0.0251157261        0.0726668963 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5214187705        0.9659009561       -3.2775743632
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70437 E=    -121.937635934041     steps=   52 RMS= 0.77840E-02 Markov E=    -121.938620956939     t=     4214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70438 E=    -121.938055241140     steps=   51 RMS= 0.69898E-02 Markov E=    -121.937635934041     t=     4214.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70439 E=    -121.079611927824     steps=   80 RMS= 0.58775E-02 Markov E=    -121.938055241140     t=     4214.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70440 E=    -120.473325825892     steps=   95 RMS= 0.73427E-02 Markov E=    -121.938055241140     t=     4214.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70441 E=    -121.591538608377     steps=   64 RMS= 0.46356E-02 Markov E=    -121.938055241140     t=     4214.5
guidesymopt> initial guidesym value for identity orientation=    -19.82213220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.22933237    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.22933237     iterations=     9 aa     0.882300        0.403641       -0.675580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27245249     iterations=     8 aa     0.812211         1.77797       -0.696834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39484707     iterations=     8 aa    -0.171974        0.470470        -2.90277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90048658     iterations=    17 aa      2.16284       -0.325962         2.00774    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.22933237     iterations=    12 aa      1.08867       -0.685162        -2.44419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26145660     iterations=    11 aa     0.577307E-02    -1.11356         1.83918    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75260885     iterations=     9 aa      1.04957       -0.612097        0.315420    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26469514     iterations=    17 aa    -0.739622       -0.861813        -2.62730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97156640     iterations=     7 aa    -0.118587       -0.309714E-01   -0.643768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42011992     iterations=    10 aa     0.204241         1.24145        -1.55871    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.22933237     iterations=    14 aa     -2.24754         1.34096        -1.30821    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.22933237     iterations=     7 aa     -2.37287        0.562924        -1.07411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26145660     iterations=    19 aa      2.25505        0.104684       -0.576641    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22681573     iterations=    33 aa      1.11263        -1.29143       -0.897625    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.22933237     iterations=    15 aa      1.09533       -0.623227        -2.36914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27245249     iterations=    11 aa      2.53863        0.225339        -1.83733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14428842     iterations=     7 aa     -1.78953         1.42119        -1.93438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39484707     iterations=    14 aa    -0.291843        0.283266        -2.02015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27245249     iterations=     9 aa     0.102958         1.89424       -0.194966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27245249     iterations=    10 aa      1.09747         1.66987       -0.894766    
guidesymopt> BEST orientation guidesym value     -23.22933237     for aa     -1.641692408        -1.453490258       -0.7958758818E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5915386     RMS=    0.4635566227E-02
guidesymcheck> mean and sd:         0.1463975801        0.2949505223 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.2814172421        1.2814172421       -3.6273974702
      13        1.5076443024        1.5076443024       -2.7211899930
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70442 E=     -121.4023408238 steps=   30 RMS= 0.69967E-02                               t=     4214.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70443 E=     -120.6990233899 steps=   61 RMS= 0.47463E-02                               t=     4214.6
guidesymcheck> mean and sd:         0.1278466401        0.2251700801 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       7        0.8041175647        0.8912808110       -3.2966128874
      13        0.8242415630        2.3318858653       -2.7678735497
      60        0.8650161776        1.7300323552       -3.0633849956
guidesymcheck> suggest replacing atom       60 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70444 E=     -120.9176011217 steps=   49 RMS= 0.79730E-02                               t=     4214.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70445 E=     -121.9350950515 steps=  104 RMS= 0.68945E-02                               t=     4214.7
guidesymcheck> new minimum improves the energy from     -121.5915386     to     -121.9350951    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70446 E=    -121.149187688277     steps=  107 RMS= 0.79297E-02 Markov E=    -121.935095051511     t=     4214.7
guidesymopt> initial guidesym value for identity orientation=    -19.81552497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.51846838    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.51846838     iterations=    11 aa    -0.593299         1.09688         2.31065    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29332459     iterations=    16 aa     -1.75247         2.23545         1.49799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32261967     iterations=    21 aa     0.624765         1.24604        -2.05832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27056163     iterations=    11 aa    -0.167098       -0.902435        -1.63995    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.51846838     iterations=    13 aa     -1.00098        -1.96977        0.352293    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32261967     iterations=    21 aa      1.46373        -1.39834        0.116467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57848385     iterations=     9 aa    -0.114541        -1.94694       -0.426742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15882764     iterations=     9 aa    -0.834216        -1.07224        -1.27280    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32261967     iterations=    13 aa      1.39519         1.03928        -2.76930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76546781     iterations=    15 aa    -0.716281        -1.41976       -0.715077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21066777     iterations=    13 aa     -1.58235         1.51914        0.738319E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83327675     iterations=    10 aa     -2.94019         1.20456       -0.498189E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30773803     iterations=     7 aa     -2.67711        0.647167E-01    -1.17613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66803296     iterations=    14 aa     -1.03169         2.63340       -0.328357    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.51846838     iterations=    14 aa     -2.19124       -0.534835       -0.607191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90153359     iterations=     9 aa     -1.56558       -0.173984        0.200458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89079869     iterations=     8 aa    -0.978409       -0.878352        -2.03393    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.51846838     iterations=    12 aa     -2.16190       -0.611549       -0.568454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32261967     iterations=    17 aa      1.32077        -1.53153       -0.585258E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89079869     iterations=     7 aa      1.20093       -0.328600         1.76824    
guidesymopt> BEST orientation guidesym value     -24.51846838     for aa     -2.161902888       -0.6115492986       -0.5684543997     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9350951     RMS=    0.7929681136E-02
guidesymcheck> mean and sd:         0.0237463273        0.0700886768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5052590731        0.5052590731       -3.2860095683
guidesymcheck> mean and sd:         0.0237037998        0.0697967157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5025373152        1.0077963883       -3.2860095683
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70447 E=    -121.943301556828     steps=   59 RMS= 0.63434E-02 Markov E=    -121.935095051511     t=     4214.8
guidesymopt> initial guidesym value for identity orientation=    -19.82563440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.47836464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27149824     iterations=    14 aa     0.221020       -0.802499       -0.790362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29292914     iterations=    10 aa      1.20256         1.85149        0.464666    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.47836464     iterations=    22 aa      1.16848        -2.28252         1.26266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19502604     iterations=    10 aa     -1.37780        0.941868         2.38156    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.47836464     iterations=    23 aa     0.750251        0.594131       -0.213436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68433276     iterations=    10 aa     -1.99455       -0.433237        0.403380    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17771977     iterations=     8 aa     0.750788         1.78339       -0.637432    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.47836464     iterations=    10 aa    -0.404864         1.10519         2.06350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33612296     iterations=    15 aa     0.624597        0.270545E-01    -1.59507    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.47836464     iterations=    17 aa     -1.77848        -1.28204       -0.181697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27149824     iterations=     9 aa     0.111518       -0.843216        -1.04827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90511383     iterations=     7 aa     0.339727         2.07710         2.04994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12090868     iterations=     8 aa      1.64217       -0.663515E-01    0.391683    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30362680     iterations=    11 aa     0.263318        -2.30606        0.416743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17771977     iterations=     8 aa    -0.712335        -1.12988        -1.08753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23062156     iterations=    15 aa    -0.308358        0.191470        -1.54932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33598066     iterations=     7 aa      1.04696        -1.73888       -0.212146    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60880940     iterations=     8 aa     -2.13027       -0.791004        -1.59273    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17771977     iterations=    21 aa      1.10105       -0.860170         1.42519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33598066     iterations=    20 aa    -0.780129        0.802191        0.110249    
guidesymopt> BEST orientation guidesym value     -24.47836464     for aa     -2.339791830        0.7627989565E-01   -0.8840559786     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9433016     RMS=    0.6343414561E-02
guidesymcheck> mean and sd:         0.0248273505        0.0659116725 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4555598778        0.4555598778       -3.2926851834
guidesymcheck> mean and sd:         0.0257103627        0.0717924405 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5120726607        0.9676325385       -3.2926851834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70448 E=    -121.195677936058     steps=   90 RMS= 0.71316E-02 Markov E=    -121.943301556828     t=     4214.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70449 E=    -120.915788466140     steps=   67 RMS= 0.70451E-02 Markov E=    -121.943301556828     t=     4214.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70450 E=    -121.417647232430     steps=   49 RMS= 0.79902E-02 Markov E=    -121.943301556828     t=     4214.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70451 E=    -121.942729734674     steps=   68 RMS= 0.73247E-02 Markov E=    -121.943301556828     t=     4215.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70452 E=    -119.764274706345     steps=  114 RMS= 0.56773E-02 Markov E=    -121.942729734674     t=     4215.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70453 E=    -121.938619018154     steps=   65 RMS= 0.71560E-02 Markov E=    -121.942729734674     t=     4215.1
guidesymopt> initial guidesym value for identity orientation=    -19.78226375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.50719829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27713627     iterations=    13 aa     0.235309         1.24398        -1.59760    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.50719829     iterations=    17 aa      1.05454       -0.883859        -2.65097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24883746     iterations=    10 aa     0.352241       -0.747526       -0.477945    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.50719829     iterations=    11 aa     -2.34325        0.969550E-01   -0.892745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10145633     iterations=    11 aa    -0.357193        0.267529E-01   -0.672581    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.50719829     iterations=    13 aa     -1.48246        -1.60861        0.453698E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84905231     iterations=    11 aa    -0.714353         1.19550       -0.832578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.64362619     iterations=     8 aa     0.216582E-01   -0.429371        -2.05739    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64362619     iterations=    12 aa    -0.209256         2.91379       -0.449122    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03752412     iterations=    12 aa    -0.911527       -0.199207E-01   -0.557602    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10145633     iterations=    10 aa     0.819888E-03   -0.474362         2.57992    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96300760     iterations=     8 aa     -1.50179        0.691379E-01    0.450560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79300809     iterations=    11 aa    -0.178308E-01    0.285517E-01   -0.703546E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05875468     iterations=     8 aa    -0.339173        -1.20566       -0.658609    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.50719829     iterations=    26 aa     0.480146        0.836926        0.486704    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.50719829     iterations=    10 aa      1.08379       -0.151619        -1.69030    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.50719829     iterations=    19 aa     -2.20220         1.45267        -1.33649    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.50719829     iterations=    15 aa     -1.62144        -1.46871       -0.565972E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24883746     iterations=    18 aa     -1.68460         1.60465        0.116679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24883746     iterations=    13 aa     -1.92112        -2.34189         1.28919    
guidesymopt> BEST orientation guidesym value     -24.50719829     for aa      1.083788354       -0.1516190517        -1.690304903     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9386190     RMS=    0.7156002507E-02
guidesymcheck> mean and sd:         0.0247937915        0.0723176617 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5202673124        0.5202673124       -3.2788319038
guidesymcheck> mean and sd:         0.0237647115        0.0653972305 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4544061917        0.9746735040       -3.2788319038
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70454 E=    -119.731737648655     steps=  118 RMS= 0.64264E-02 Markov E=    -121.938619018154     t=     4215.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70455 E=    -121.943616417291     steps=   60 RMS= 0.63506E-02 Markov E=    -121.938619018154     t=     4215.2
guidesymopt> initial guidesym value for identity orientation=    -19.76209385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.47576914    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.47576914     iterations=    11 aa     -2.04518         1.83310        -1.41908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31224283     iterations=     7 aa    -0.238886E-01    0.624381         1.44413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04183093     iterations=     7 aa    -0.636555         2.30730       -0.718456E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.47576914     iterations=    18 aa    -0.874900         1.05679         2.63961    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.47576914     iterations=    13 aa     -2.33769        0.870783        -1.17400    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77288514     iterations=    11 aa     0.248060E-01    0.351322E-01    -1.96116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62008988     iterations=    17 aa     -1.78966        -2.45060        0.543512    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.47576914     iterations=    17 aa    -0.702660E-01    -2.31657        0.821921    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.47576914     iterations=    16 aa     0.643970        0.705697        0.843277E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03941765     iterations=     8 aa     -2.42157        0.147857         1.68959    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.56481771     iterations=    20 aa     -1.57326        0.380249       -0.880149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03941765     iterations=    13 aa     -1.70989         1.20112         1.11574    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.47576914     iterations=    13 aa    -0.405364         1.10525         2.06422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25530065     iterations=    11 aa     -1.31018       -0.748120         2.36888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23022482     iterations=    10 aa    -0.937467       -0.304193       -0.514175    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.47576914     iterations=    12 aa     0.242199        -2.35688        0.951003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56481771     iterations=     9 aa     0.297543         1.84934         1.62340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25530065     iterations=    15 aa      1.26404         1.08881        -2.67096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94783106     iterations=    10 aa     -1.05065         1.13024       -0.796272    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.47576914     iterations=    16 aa     -1.96141        -1.01396       -0.346687    
guidesymopt> BEST orientation guidesym value     -24.47576914     for aa    -0.4053644144         1.105251732         2.064215795     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.9436164     RMS=    0.6350633687E-02
guidesymcheck> mean and sd:         0.0256761550        0.0712187803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5072499955        0.5072499955       -3.2940191177
guidesymcheck> mean and sd:         0.0250045194        0.0667356680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4642653191        0.9715153146       -3.2940191177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70456 E=    -120.380953942500     steps=   72 RMS= 0.78767E-02 Markov E=    -121.943616417291     t=     4215.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70457 E=    -121.560884107077     steps=  116 RMS= 0.77655E-02 Markov E=    -121.943616417291     t=     4215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70458 E=    -121.942995216785     steps=   72 RMS= 0.71629E-02 Markov E=    -121.943616417291     t=     4215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70459 E=    -121.524323347254     steps=   55 RMS= 0.75956E-02 Markov E=    -121.942995216785     t=     4215.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70460 E=    -121.254260410043     steps=   69 RMS= 0.74773E-02 Markov E=    -121.942995216785     t=     4215.5
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70461 E=    -121.196108837761     steps=   94 RMS= 0.68422E-02 Markov E=    -121.942995216785     t=     4215.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70462 E=    -121.942273592725     steps=   52 RMS= 0.60380E-02 Markov E=    -121.942995216785     t=     4215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70463 E=    -120.729374794873     steps=   65 RMS= 0.65766E-02 Markov E=    -121.942273592725     t=     4215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70464 E=    -121.281024705397     steps=   66 RMS= 0.73335E-02 Markov E=    -121.942273592725     t=     4215.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70465 E=    -121.705199719182     steps=   72 RMS= 0.65494E-02 Markov E=    -121.942273592725     t=     4215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70466 E=    -120.750620253434     steps=   70 RMS= 0.49035E-02 Markov E=    -121.942273592725     t=     4215.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70467 E=    -121.938524186083     steps=   55 RMS= 0.76877E-02 Markov E=    -121.942273592725     t=     4215.7
guidesymopt> initial guidesym value for identity orientation=    -19.76470112    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.50799119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70664391     iterations=    18 aa     -1.45690        -1.00356        -1.39613    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.50799119     iterations=    18 aa     0.793965        0.538923       -0.350977    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.50799119     iterations=    19 aa     0.844570        -1.48880        -3.19087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25479739     iterations=    14 aa     -1.04823        0.464899        0.772622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23600645     iterations=    16 aa     -1.97865         1.25443        0.311630    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06237207     iterations=    13 aa     0.263182       -0.701774        0.264084E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03146538     iterations=    22 aa     0.442067        -1.14462        0.442994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57222911     iterations=     6 aa      1.67072        -1.10575         2.15327    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.50799119     iterations=    21 aa     -1.59249        -1.49990       -0.351458E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90376302     iterations=     9 aa      2.14578        -1.76519       -0.773542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52573277     iterations=    10 aa      2.00222       -0.771815         1.19457    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.50799119     iterations=    15 aa     0.613559        -1.90190        -3.43895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86182651     iterations=    18 aa      1.02003        -1.43713        -1.46565    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.50799119     iterations=    10 aa     -2.33623        0.417414E-01   -0.870151    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93205167     iterations=     8 aa     0.132286         1.87878        -1.99088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93205167     iterations=    15 aa      1.08227        -1.35340       -0.829487    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.50799119     iterations=     9 aa     0.475318E-01    -2.33619        0.870324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23600645     iterations=    12 aa     -2.32471        -1.58393         1.21647    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22794039     iterations=     7 aa     -1.44555         2.32674         1.45348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18648445     iterations=    13 aa     0.474040         2.25260        0.667743    
guidesymopt> BEST orientation guidesym value     -24.50799119     for aa     -2.336231165        0.4174135285E-01   -0.8701507030     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9385242     RMS=    0.7687714958E-02
guidesymcheck> mean and sd:         0.0238161797        0.0662924045 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4638342067        0.4638342067       -3.2810412986
guidesymcheck> mean and sd:         0.0246480777        0.0719053727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5170756833        0.9809098900       -3.2810412986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70468 E=    -121.905677853420     steps=   81 RMS= 0.54038E-02 Markov E=    -121.938524186083     t=     4215.8
guidesymopt> initial guidesym value for identity orientation=    -19.69267009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.06901353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13726900     iterations=    11 aa    -0.859429        -2.15169        -1.26071    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31739666     iterations=     8 aa     -1.41126         1.64739       -0.505204E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09879764     iterations=    11 aa      2.22151       -0.425936        0.631764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31739666     iterations=    16 aa     -2.33387       -0.921965         1.23411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93014816     iterations=    12 aa      1.80762        0.404231E-01     2.47957    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61846352     iterations=     9 aa     0.227942        -1.85498        0.914928E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69645242     iterations=    12 aa      2.67489         1.67378       -0.233425E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13726900     iterations=    13 aa     0.435316        -2.04375       -0.604268    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.06901353     iterations=    10 aa     0.673884        -2.36077         1.11187    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.06901353     iterations=    15 aa     0.667630E-01    -2.34091        0.883610    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09348113     iterations=    19 aa      1.63984         1.48039       -0.543422E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69645242     iterations=     8 aa     0.107874E-01    0.277568E-01     2.91492    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.06901353     iterations=    20 aa     -1.88788        -1.13058       -0.272103    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93341675     iterations=    15 aa    -0.513418         3.01741        0.543597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86965240     iterations=    10 aa      1.67518         1.55848        0.449905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50916954     iterations=    11 aa     -1.85372        0.836089       -0.376274    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13726900     iterations=    10 aa    -0.691921        0.864343       -0.389653E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08589233     iterations=    11 aa    -0.942237       -0.271292       -0.576423    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09879764     iterations=    11 aa     0.662125         1.10397        -2.43114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08589233     iterations=    25 aa      1.28002         1.79544        0.404844    
guidesymopt> BEST orientation guidesym value     -24.06901353     for aa     -1.887882475        -1.130583621       -0.2721029916     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9056779     RMS=    0.5403824051E-02
guidesymcheck> mean and sd:         0.0595399888        0.1780947582 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        0.9144015393        0.9144015393       -3.6350013173
      55        1.0241472897        1.0241472897       -3.2995924170
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70469 E=     -121.6624955326 steps=   74 RMS= 0.62724E-02                               t=     4215.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70470 E=     -121.9374169654 steps=   44 RMS= 0.68747E-02                               t=     4215.9
guidesymcheck> mean and sd:         0.0592383241        0.1745275775 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        0.8448711089        0.9204668836       -3.2251969262
      26        1.0155760717        1.9299776110       -3.6031916129
guidesymcheck> suggest replacing atom       26 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70471 E=     -121.9385793042 steps=   40 RMS= 0.76584E-02                               t=     4216.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70472 E=     -120.4226363504 steps=   73 RMS= 0.71476E-02                               t=     4216.0
guidesymcheck> new minimum improves the energy from     -121.9056779     to     -121.9374170    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70473 E=    -120.941537192489     steps=   83 RMS= 0.50005E-02 Markov E=    -121.937416965352     t=     4216.0
guidesymopt> initial guidesym value for identity orientation=    -19.79250766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.51801922    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.49751216     iterations=    11 aa      1.16813         1.32035        0.174301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09688106     iterations=    11 aa     -1.80635         1.09836         1.20428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59962381     iterations=    10 aa      1.79473        0.181439        -2.45223    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.51801922     iterations=    16 aa    -0.481460         1.10325         2.16631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00978009     iterations=    13 aa      1.14491        -1.26745       -0.789410    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.51801922     iterations=    17 aa     0.948606        -1.24384        -2.99816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59529104     iterations=    10 aa    -0.453593E-01     1.98387         1.85535    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.51801922     iterations=    13 aa     -1.97600         1.97070        -1.44277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88487454     iterations=    18 aa     -1.01778         1.48141        -1.45659    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25994654     iterations=     8 aa     -2.52247       -0.716252         1.03708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03686693     iterations=     8 aa    -0.273727         1.48049        -3.06534    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.51801922     iterations=    16 aa     -1.66960        -1.41550       -0.944540E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.51801922     iterations=    18 aa     -2.09040       -0.775173       -0.482252    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14270262     iterations=     7 aa    -0.303544        0.272924        -1.95327    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26345659     iterations=    11 aa    -0.995731        0.774196        -2.26091    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20714826     iterations=    12 aa     -2.16185         1.91313         1.44173    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.51801922     iterations=    13 aa     -2.31368         1.02850        -1.22243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59529104     iterations=    14 aa     -1.27280         1.36369        -1.73547    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18566436     iterations=    13 aa     -1.83911       -0.873789       -0.867903    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.51801922     iterations=    10 aa      1.09659       -0.252064        -1.84623    
guidesymopt> BEST orientation guidesym value     -24.51801922     for aa     -2.035219299         1.856985030        -1.422935036     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9374170     RMS=    0.5000541065E-02
guidesymcheck> mean and sd:         0.0234323841        0.0664366389 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4676400173        0.4676400173       -3.2713948721
guidesymcheck> mean and sd:         0.0241561117        0.0713428052 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5139585824        0.9815985997       -3.2713948721
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70474 E=    -121.942950331340     steps=   57 RMS= 0.79727E-02 Markov E=    -121.937416965352     t=     4216.1
guidesymopt> initial guidesym value for identity orientation=    -19.75171577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.48203982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84814062     iterations=    17 aa     -1.09980        -1.38189         1.35742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21604875     iterations=    11 aa     0.953223        0.975815E-01     1.82900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17378165     iterations=     9 aa      2.35534       -0.713633E-01   -0.820544    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.48203982     iterations=    16 aa     -2.22825         1.36894        -1.31618    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.48203982     iterations=    23 aa     -1.27770        -1.78183        0.184371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21604875     iterations=    13 aa      3.29892        0.495880        -1.23836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17378165     iterations=    12 aa    -0.379305       -0.868478        0.765422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61645415     iterations=    14 aa     -1.04117         2.67158       -0.348694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23412667     iterations=    19 aa      1.76144        -1.04526        0.396544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17378165     iterations=     8 aa    -0.300703       -0.912436        0.937702    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.48203982     iterations=    16 aa     0.689944        0.660412       -0.404895E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.29845154     iterations=    10 aa      1.53139         1.45962       -0.678215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89433189     iterations=     9 aa      1.12837        -2.81480       -0.933790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21027743     iterations=    17 aa    -0.225400        -1.04446         1.38908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23412667     iterations=    14 aa      1.75784        -1.05043        0.392723    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.48203982     iterations=     9 aa     0.834243        0.485154       -0.477177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26588814     iterations=    12 aa    -0.886578        0.682541         2.28357    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.48203982     iterations=    12 aa     -2.05278       -0.849334       -0.440399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04709597     iterations=    11 aa    -0.353932        0.165344        -1.40484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17378165     iterations=    18 aa      2.14200        -1.60769        -1.30941    
guidesymopt> BEST orientation guidesym value     -24.48203982     for aa     -2.052781296       -0.8493342158       -0.4403985595     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9429503     RMS=    0.7972695540E-02
guidesymcheck> mean and sd:         0.0246521743        0.0657588656 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4553636835        0.4553636835       -3.2883219825
guidesymcheck> mean and sd:         0.0255834102        0.0719795110 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5149627771        0.9703264605       -3.2883219825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70475 E=    -121.943051905668     steps=   58 RMS= 0.64509E-02 Markov E=    -121.942950331340     t=     4216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70476 E=    -121.942415549798     steps=  105 RMS= 0.74990E-02 Markov E=    -121.943051905668     t=     4216.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70477 E=    -121.935613317553     steps=   50 RMS= 0.72215E-02 Markov E=    -121.942415549798     t=     4216.3
guidesymopt> initial guidesym value for identity orientation=    -19.75040925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.53501868    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18260595     iterations=    17 aa     -1.04243        0.230889        -1.74734    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92206751     iterations=     9 aa      1.50485         1.24610         1.53956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89364562     iterations=     7 aa    -0.445972       -0.403909        0.600111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21769770     iterations=    10 aa    -0.796904E-01    -1.10857         1.63188    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.53501868     iterations=    13 aa      1.02674        -2.31280         1.21883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18260595     iterations=    18 aa      2.16620        0.651743       -0.480059    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.53501868     iterations=    13 aa    -0.706918         1.08342         2.45012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86031454     iterations=    11 aa     0.538104        -1.87766        -1.93537    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.51687709     iterations=     9 aa     -1.54311        -2.35336       -0.718972    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.53501868     iterations=    13 aa      1.91357        -2.00431         1.43083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28115325     iterations=     7 aa      2.66190       -0.961109         1.30839    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.53501868     iterations=    12 aa     0.199467E-01    -2.33253        0.857667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22241571     iterations=    15 aa     -2.48443        0.252685E-01    0.824336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22241571     iterations=    10 aa     0.850584       -0.211234         1.18871    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.53501868     iterations=    16 aa     -1.14474        -1.87950        0.266381    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23899660     iterations=    32 aa    -0.923464        0.641424        0.428162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21769770     iterations=     9 aa    -0.950990       -0.285335       -0.570670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65964933     iterations=     9 aa     0.765559       -0.983837        -1.39391    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18785194     iterations=    13 aa     -2.40055       -0.555504         1.09252    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65951054     iterations=     9 aa     0.520382         1.56569       -0.603579    
guidesymopt> BEST orientation guidesym value     -24.53501868     for aa    -0.7069175339         1.083424676         2.450119981     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9356133     RMS=    0.7221547625E-02
guidesymcheck> mean and sd:         0.0233559457        0.0700314723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5041379734        0.5041379734       -3.2679673539
guidesymcheck> mean and sd:         0.0228990119        0.0669192774 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4748942112        0.9790321846       -3.2679673539
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70478 E=    -119.865077754626     steps=   93 RMS= 0.64191E-02 Markov E=    -121.935613317553     t=     4216.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70479 E=    -121.940429459024     steps=   54 RMS= 0.78956E-02 Markov E=    -121.935613317553     t=     4216.4
guidesymopt> initial guidesym value for identity orientation=    -19.77839670    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.49420227    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26820081     iterations=    10 aa     0.204419         1.24064        -1.55670    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.49420227     iterations=    14 aa    -0.754560         1.07862         2.50605    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.49420227     iterations=     9 aa     0.718967        0.629092       -0.123257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95693442     iterations=     9 aa      1.03585         1.88358         1.94788    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.49420227     iterations=    18 aa     -2.31599       -0.757726E-01   -0.819514    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18989069     iterations=    10 aa    -0.321342       -0.905841        0.889440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.66689585     iterations=     8 aa      1.00564        0.695799         1.27234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57383416     iterations=    10 aa     0.667530         1.50914        0.521265E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71351958     iterations=     7 aa     -2.23011        0.856257E-01     2.23179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19558442     iterations=    14 aa     -2.26130        0.389174        0.718792    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.49420227     iterations=    20 aa     0.420829E-01     1.04159         1.36612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18989069     iterations=    10 aa     -1.57689         2.20652         1.34387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23495177     iterations=    12 aa    -0.588759       -0.800021        0.623833    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.49420227     iterations=    15 aa     -1.31666        0.919420         3.05707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18989069     iterations=    12 aa      2.24701        -1.30661        -1.24268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18989069     iterations=    13 aa     0.266163         2.31329        0.755743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63502129     iterations=     8 aa     -1.32262         2.50541       -0.293428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26820081     iterations=    11 aa     -1.09354        0.387887        0.911938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18989069     iterations=    17 aa    -0.495448       -0.795267        0.490075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23937298     iterations=     9 aa     -2.52281       -0.263680        0.913294    
guidesymopt> BEST orientation guidesym value     -24.49420227     for aa     -1.316661362        0.9194202924         3.057071726     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9404295     RMS=    0.7895563730E-02
guidesymcheck> mean and sd:         0.0253406021        0.0727034135 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.5207487330        0.5207487330       -3.2830699470
guidesymcheck> mean and sd:         0.0241383335        0.0646963862 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.4438035424        0.9645522754       -3.2830699470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70480 E=    -120.963426263293     steps=   78 RMS= 0.71388E-02 Markov E=    -121.940429459024     t=     4216.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70481 E=    -121.942047201775     steps=   61 RMS= 0.69333E-02 Markov E=    -121.940429459024     t=     4216.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70482 E=    -120.836565690217     steps=   58 RMS= 0.79334E-02 Markov E=    -121.942047201775     t=     4216.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70483 E=    -121.942519498110     steps=   61 RMS= 0.72174E-02 Markov E=    -121.942047201775     t=     4216.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70484 E=    -120.610692348994     steps=   60 RMS= 0.73196E-02 Markov E=    -121.942519498110     t=     4216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70485 E=    -121.221059771394     steps=   68 RMS= 0.69179E-02 Markov E=    -121.942519498110     t=     4216.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70486 E=    -121.174591411885     steps=  123 RMS= 0.77903E-02 Markov E=    -121.942519498110     t=     4216.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70487 E=    -121.938404987994     steps=   77 RMS= 0.70053E-02 Markov E=    -121.942519498110     t=     4216.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70488 E=    -121.940289397323     steps=   70 RMS= 0.74128E-02 Markov E=    -121.938404987994     t=     4216.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70489 E=    -121.408885989341     steps=   66 RMS= 0.56435E-02 Markov E=    -121.940289397323     t=     4216.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70490 E=    -121.937641390996     steps=   58 RMS= 0.71416E-02 Markov E=    -121.940289397323     t=     4216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70491 E=    -121.938995938969     steps=   59 RMS= 0.75940E-02 Markov E=    -121.937641390996     t=     4216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70492 E=    -121.296853926471     steps=   74 RMS= 0.77816E-02 Markov E=    -121.938995938969     t=     4216.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70493 E=    -120.614712679948     steps=   99 RMS= 0.69431E-02 Markov E=    -121.938995938969     t=     4217.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70494 E=    -121.941783887649     steps=   84 RMS= 0.72672E-02 Markov E=    -121.938995938969     t=     4217.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70495 E=    -121.523820954511     steps=   82 RMS= 0.68275E-02 Markov E=    -121.941783887649     t=     4217.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70496 E=    -119.991922485814     steps=  116 RMS= 0.56696E-02 Markov E=    -121.941783887649     t=     4217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70497 E=    -120.956936263126     steps=   71 RMS= 0.72303E-02 Markov E=    -121.941783887649     t=     4217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70498 E=    -121.942837116906     steps=   48 RMS= 0.66565E-02 Markov E=    -121.941783887649     t=     4217.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70499 E=    -120.980972958431     steps=   68 RMS= 0.71534E-02 Markov E=    -121.942837116906     t=     4217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70500 E=    -120.372592179966     steps=   68 RMS= 0.74368E-02 Markov E=    -121.942837116906     t=     4217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70501 E=    -120.511350186758     steps=   97 RMS= 0.71478E-02 Markov E=    -121.942837116906     t=     4217.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70502 E=    -121.942551457759     steps=   59 RMS= 0.77921E-02 Markov E=    -121.942837116906     t=     4217.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70503 E=    -121.550916010276     steps=   65 RMS= 0.64274E-02 Markov E=    -121.942551457759     t=     4217.4
guidesymopt> initial guidesym value for identity orientation=    -19.53108974    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.27293136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30106181     iterations=    11 aa      1.11682        0.185370         1.83350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10733371     iterations=    13 aa     0.394506         1.37180        -1.80509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80188929     iterations=    14 aa     -1.37464       -0.185515         1.11447    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.27293136     iterations=    14 aa    -0.926108        -2.00726        0.398632    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70695133     iterations=    13 aa    -0.234222        -1.53601       -0.149144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77666444     iterations=    10 aa    -0.703904        -1.06313        -1.31610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17034920     iterations=     8 aa      1.68995        -1.29135        0.319969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30106181     iterations=    18 aa    -0.585778        -1.07943        -2.21387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30106181     iterations=    12 aa     0.855609       -0.476113        0.616617    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22376456     iterations=    13 aa      2.39614       -0.581048       -0.965701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82785122     iterations=     9 aa     0.215584        0.145052        -1.78380    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69566348     iterations=     8 aa      1.51341        0.329019        0.267919    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81667445     iterations=    14 aa     0.265567       -0.970719        -1.63600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71536816     iterations=    11 aa      2.37110        0.158036         1.64575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17034920     iterations=     9 aa     0.240599         1.13290        -1.54719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70695133     iterations=    18 aa    -0.345887         1.56835        0.426510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19632157     iterations=     8 aa      2.19711        0.625787       -0.645084E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79401555     iterations=     9 aa    -0.554609       -0.236661         3.11368    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.27293136     iterations=    26 aa     0.671100        0.685538        0.212647E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80580386     iterations=    15 aa     -2.74481       -0.804349        0.281243    
guidesymopt> BEST orientation guidesym value     -23.27293136     for aa    -0.9261081101        -2.007263388        0.3986322725     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5509160     RMS=    0.6427365042E-02
guidesymcheck> mean and sd:         0.1360303663        0.2958222044 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.0260606217        1.0260606217       -3.0056180521
      13        1.2470284600        1.2470284600       -2.9721381250
      58        1.4071557753        1.4071557753       -3.2731697853
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70504 E=     -120.9747345803 steps=  105 RMS= 0.79640E-02                               t=     4217.5
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70505 E=     -121.9353653968 steps=   73 RMS= 0.74116E-02                               t=     4217.6
guidesymcheck> mean and sd:         0.1402604450        0.3044601494 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.1266025787        2.1526632005       -3.0648920588
      13        1.1686146099        2.4156430698       -2.9973933151
      60        1.3387440047        1.3408163871       -2.8184873335
guidesymcheck> suggest replacing atom       60 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70506 E=     -121.0352922938 steps=   55 RMS= 0.76811E-02                               t=     4217.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70507 E=     -121.0713492352 steps=   92 RMS= 0.52741E-02                               t=     4217.6
guidesymcheck> new minimum improves the energy from     -121.5509160     to     -121.9353654    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70508 E=    -121.938508646767     steps=   89 RMS= 0.76756E-02 Markov E=    -121.935365396843     t=     4217.7
guidesymopt> initial guidesym value for identity orientation=    -19.47828271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.97763929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99408566     iterations=     8 aa      1.91348       -0.355523        0.895288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70966495     iterations=    12 aa     0.538627        -1.80255        -1.15788    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.56165496     iterations=    14 aa     0.176069E-01    0.197177        0.156261    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12138353     iterations=    12 aa    -0.977583        0.668808        -2.44216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93239782     iterations=    13 aa     0.596800         1.10672        -2.02100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91067339     iterations=    12 aa      1.06051        -1.89914       -0.379740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.51127233     iterations=     7 aa     0.953883         1.03105         1.76639    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92986985     iterations=     8 aa      1.22793       -0.451821         1.74803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91067339     iterations=    18 aa      1.47853        -1.56374       -0.938631E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92986985     iterations=    11 aa     -1.33354         1.58693        0.596308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70966495     iterations=     7 aa     -1.11543        -1.54056         2.20341    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.97763929     iterations=    16 aa      1.83862        -2.04293         1.42068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82986920     iterations=    10 aa    -0.464135        -3.24961       -0.700574    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.97763929     iterations=    15 aa    -0.891268        -2.03074        0.417817    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55768683     iterations=     9 aa     0.126144       -0.327796        -1.87351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76787253     iterations=     9 aa      1.46050        0.473260        0.444306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91067339     iterations=     6 aa      1.94679       -0.954044        0.320392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70966495     iterations=    11 aa    -0.890768        -2.13608        -1.96847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12138353     iterations=     8 aa      2.23705        0.581932       -0.502940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99408566     iterations=     7 aa      2.03969        0.997876         1.65200    
guidesymopt> BEST orientation guidesym value     -23.97763929     for aa      2.125582934        -1.884543940         1.467625538     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9385086     RMS=    0.7675641982E-02
guidesymcheck> mean and sd:         0.0915463321        0.2694846469 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      26        1.0352606706        1.0352606706       -3.6012905366
      22        1.0501163732        1.0501163732       -3.5569015991
      55        1.0661828092        1.0661828092       -3.2837753815
      11        1.2546812757        1.2546812757       -3.5908086814
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70509 E=     -119.9714191195 steps=   61 RMS= 0.76184E-02                               t=     4217.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70510 E=     -121.9403454568 steps=   32 RMS= 0.78456E-02                               t=     4217.8
guidesymcheck> mean and sd:         0.0952186749        0.2802942331 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      26        1.0971610652        2.1324217358       -3.5587197290
      22        1.1037759896        2.1538923628       -3.6032013567
      62        1.1086882654        1.1267314564       -3.2113729181
      15        1.2620937312        1.2672563215       -3.6391976082
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
guidesymcheck> suggest replacing atom       62 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70511 E=     -120.2914836378 steps=   79 RMS= 0.58837E-02                               t=     4217.8
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
guidesymcheck> suggest replacing atom       22 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70512 E=     -121.9410229254 steps=   25 RMS= 0.76539E-02                               t=     4217.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70513 E=    -121.389812853790     steps=   73 RMS= 0.72545E-02 Markov E=    -121.938508646767     t=     4217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70514 E=    -121.935880595368     steps=   55 RMS= 0.67582E-02 Markov E=    -121.938508646767     t=     4217.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70515 E=    -121.942666091730     steps=   68 RMS= 0.78460E-02 Markov E=    -121.935880595368     t=     4217.9
guidesymopt> initial guidesym value for identity orientation=    -19.48252069    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.94804291    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70663245     iterations=     9 aa    -0.429987         1.49667        -1.33098    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.94804291     iterations=    16 aa     -1.74706        -1.32040       -0.154056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.34515199     iterations=    12 aa     0.763979        -1.01384         1.69865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65087349     iterations=     9 aa      1.78557        0.534220        -1.82571    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11414967     iterations=    18 aa     -1.00215        0.477006        -2.17991    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.94804291     iterations=    12 aa     0.485397        0.835314        0.481232    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90389862     iterations=     7 aa     -1.53972       -0.466117        -2.55505    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.94804291     iterations=    21 aa      1.10173       -0.549865        -2.25311    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49173218     iterations=    10 aa    -0.998155        -2.19234         1.58759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57840882     iterations=     9 aa     0.495829         1.76123        -1.34014    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.94804291     iterations=    24 aa      2.32706        -1.75035         1.49302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98091261     iterations=    10 aa     0.271991         1.44368        -1.54408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65087349     iterations=     8 aa      1.57586        -1.04671         1.57449    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.94804291     iterations=    13 aa     -1.52956        -1.56141        0.139028E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82235040     iterations=     9 aa      2.30363        -1.61964       -0.540139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61617951     iterations=    11 aa     -2.69159        0.886029         1.26805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74597305     iterations=     9 aa      1.09342        -1.31823        -1.42084    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.94804291     iterations=    14 aa     -2.06868       -0.814967       -0.457115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52687547     iterations=     8 aa     0.492820        0.328513        -2.62746    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.94804291     iterations=    18 aa     0.710956        0.639501       -0.939052E-01
guidesymopt> BEST orientation guidesym value     -23.94804291     for aa     -1.529555633        -1.561412160        0.1390280826E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9426661     RMS=    0.7846028100E-02
guidesymcheck> mean and sd:         0.0920912322        0.2677931902 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      26        1.0138180536        1.0138180536       -3.6051461782
      22        1.0488270516        1.0488270516       -3.5507372956
      55        1.0610963820        1.0610963820       -3.2955384107
      11        1.2600637527        1.2600637527       -3.5696383828
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70516 E=     -120.9212664852 steps=   99 RMS= 0.76194E-02                               t=     4218.0
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70517 E=     -121.9415262728 steps=   24 RMS= 0.75192E-02                               t=     4218.0
guidesymcheck> mean and sd:         0.0963575110        0.2803770380 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      22        1.0965142157        2.1453412672       -3.5999059498
      62        1.0967687571        1.1250606282       -3.2092780302
      26        1.1170157737        2.1308338273       -3.5493386744
      15        1.2700928576        1.2773137062       -3.6323912245
guidesymcheck> suggest replacing atom       15 with missing image for atom       22
guidesymcheck> suggest replacing atom       26 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70518 E=     -120.7243834399 steps=   59 RMS= 0.66220E-02                               t=     4218.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       15
guidesymcheck> suggest replacing atom       62 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70519 E=     -121.2135099814 steps=   69 RMS= 0.64887E-02                               t=     4218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70520 E=    -121.213602877669     steps=   66 RMS= 0.48478E-02 Markov E=    -121.942666091730     t=     4218.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70521 E=    -121.934869349238     steps=   62 RMS= 0.79730E-02 Markov E=    -121.942666091730     t=     4218.2
guidesymopt> initial guidesym value for identity orientation=    -19.49008843    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99897609    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.99897609     iterations=    11 aa      1.05039       -0.904973        -2.67264    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.99897609     iterations=    19 aa     0.996278        -2.31787         1.21211    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.99897609     iterations=    16 aa      1.10537       -0.408727        -2.07000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56735287     iterations=    14 aa     0.271146        0.193543E-01    -2.69915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11993048     iterations=     8 aa    -0.421685         2.45627        0.994311    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71881693     iterations=    17 aa      1.05436        -1.43368       -0.680043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84295807     iterations=     9 aa     0.122753       -0.660874         2.76919    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94600636     iterations=    12 aa      2.15075       -0.557775        0.788769    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91390145     iterations=     9 aa    -0.181353        -1.01824         1.98535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11993048     iterations=    21 aa    -0.168654         2.44122        0.909316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.58767939     iterations=     8 aa     0.450187         1.76178        -1.31297    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67318258     iterations=    12 aa     0.811070        -1.49212        0.881298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58767939     iterations=    14 aa     -1.15470        -1.51230        -1.95057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11993048     iterations=    12 aa    -0.854142       -0.294967       -0.745276    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57831689     iterations=    10 aa     -2.01516        -2.18955        0.398649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11993048     iterations=    20 aa     -1.00180        0.357296        -1.98383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91390145     iterations=     8 aa    -0.834293        0.480334        -1.57740    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.99897609     iterations=     8 aa     -2.04419         1.83647        -1.41970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94600636     iterations=    27 aa     -1.14640        -1.36428         3.07112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77856910     iterations=    17 aa    -0.375189        -2.06310         1.93114    
guidesymopt> BEST orientation guidesym value     -23.99897609     for aa      1.050388613       -0.9049733457        -2.672639553     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9348693     RMS=    0.7972970697E-02
guidesymcheck> mean and sd:         0.0935517176        0.2777174704 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      26        1.0645611207        1.0645611207       -3.5931838041
      62        1.0907991479        1.0907991479       -3.2272510479
      22        1.1050937714        1.1050937714       -3.5523255095
      15        1.2685618241        1.2685618241       -3.6367213486
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
guidesymcheck> suggest replacing atom       22 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70522 E=     -120.3719502102 steps=  105 RMS= 0.58655E-02                               t=     4218.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
guidesymcheck> suggest replacing atom       62 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70523 E=     -121.0066576311 steps=  121 RMS= 0.62515E-02                               t=     4218.3
guidesymcheck> mean and sd:         0.0901624894        0.2670654266 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      26        1.0146458133        2.0792069340       -3.2911935116
      22        1.0417849350        2.1468787063       -2.4902874636
      55        1.0790286252        1.0876451935       -3.0172628119
      11        1.2298681611        1.2350380046       -3.3038508881
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70524 E=     -120.9231012171 steps=  101 RMS= 0.58682E-02                               t=     4218.4
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70525 E=     -121.9365175555 steps=   23 RMS= 0.66793E-02                               t=     4218.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70526 E=    -121.935908449348     steps=   75 RMS= 0.68296E-02 Markov E=    -121.934869349238     t=     4218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70527 E=    -121.936546837240     steps=   52 RMS= 0.60447E-02 Markov E=    -121.935908449348     t=     4218.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70528 E=    -120.156923061700     steps=  124 RMS= 0.71803E-02 Markov E=    -121.936546837240     t=     4218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70529 E=    -121.188306885816     steps=   64 RMS= 0.50844E-02 Markov E=    -121.936546837240     t=     4218.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70530 E=    -120.573827753756     steps=   64 RMS= 0.66070E-02 Markov E=    -121.936546837240     t=     4218.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70531 E=    -121.942573613380     steps=   64 RMS= 0.74488E-02 Markov E=    -121.936546837240     t=     4218.7
guidesymopt> initial guidesym value for identity orientation=    -19.46637104    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.52801863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90660327     iterations=    13 aa      1.42547        -1.19299        0.186607    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00291270     iterations=    12 aa    -0.904905       -0.775105        -2.46556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81034354     iterations=     7 aa     0.617200         1.13408         2.81837    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06112147     iterations=    23 aa    -0.247304E-01     2.44240        0.864849    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06112147     iterations=    13 aa     0.917748E-01    -1.00121         1.76307    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90660327     iterations=    10 aa    -0.618797E-01    -1.99477        -1.04260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09061711     iterations=    10 aa     -1.20732         1.87358       -0.219687    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00291270     iterations=    12 aa     -2.29612        -1.97381         1.39096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00291270     iterations=    11 aa    -0.352136       -0.924402        -1.57563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06112147     iterations=     6 aa    -0.913242       -0.106006        -1.11398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00291270     iterations=    13 aa      2.30832         1.52712        -1.29790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09061711     iterations=    10 aa      1.22980         2.28747        -1.22976    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.52801863     iterations=     8 aa     0.809073        0.523343       -0.390883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00291270     iterations=    14 aa     0.410700       -0.779174        0.406998E-04
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77088984     iterations=    10 aa     -1.20151        -2.27752        -1.40046    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06112147     iterations=    15 aa     0.941453       -0.984327         2.93289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06112147     iterations=    15 aa     0.990772         2.08795        0.432574    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67310161     iterations=    13 aa     0.856697        -1.63764       -0.816596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63930234     iterations=    13 aa     0.504604         1.66856        0.102894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.48039275     iterations=    12 aa    -0.720038        -1.12364       -0.837997    
guidesymopt> BEST orientation guidesym value     -23.52801863     for aa     0.8090734242        0.5233431281       -0.3908831686     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9425736     RMS=    0.7448775890E-02
guidesymcheck> mean and sd:         0.1386277941        0.3547960301 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        1.2143636762        1.2143636762       -3.4577787019
      15        1.2839895974        1.2839895974       -3.6361419736
      13        1.3997201488        1.3997201488       -2.9663427407
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70532 E=     -121.2208339274 steps=   66 RMS= 0.74972E-02                               t=     4218.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70533 E=     -121.9406779929 steps=   23 RMS= 0.70688E-02                               t=     4218.8
guidesymcheck> mean and sd:         0.1577062973        0.4725711016 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        3.0687542213        4.2831178975       -3.4167169883
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70534 E=    -121.572682785964     steps=   78 RMS= 0.74830E-02 Markov E=    -121.942573613380     t=     4218.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70535 E=    -121.935599820227     steps=   84 RMS= 0.76531E-02 Markov E=    -121.942573613380     t=     4218.9
guidesymopt> initial guidesym value for identity orientation=    -19.42160517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.64639860    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.64639860     iterations=    23 aa      1.72882        -2.09132         1.39962    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62824100     iterations=     6 aa    -0.720199        -1.27976       -0.373586    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65974703     iterations=     8 aa     -1.18719        -1.35016         2.15868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.52057131     iterations=    12 aa     0.704564E-01   -0.364627        -2.15824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63537744     iterations=     7 aa    -0.526351         1.76064        0.954617    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83935322     iterations=    11 aa      2.36402        0.284241         1.18661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79053570     iterations=     8 aa      2.65401        0.628879E-01   -0.227727    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93696689     iterations=    15 aa    -0.747645       -0.364905        0.943442E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00715551     iterations=    12 aa      1.15639        0.372074         2.51774    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.64639860     iterations=    13 aa     -1.95145        -1.02858       -0.340008    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89140591     iterations=     8 aa      1.64291       -0.913472        0.452046    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.64639860     iterations=    16 aa     -2.04383       -0.864659       -0.433883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79053570     iterations=     7 aa      2.07939         1.64504        0.207701    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10941240     iterations=    13 aa     0.571809       -0.717378       -0.179493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83935322     iterations=    12 aa      2.35673        0.220169         1.16199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83935322     iterations=    10 aa      1.84569        -1.09560        0.489423    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.64639860     iterations=    16 aa     -2.35724        0.679386        -1.11377    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.64639860     iterations=    11 aa     -2.17488       -0.573013       -0.588676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93696689     iterations=     9 aa    -0.130184       -0.982601         1.93033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85524091     iterations=     7 aa     -1.65432         1.36470        0.806317    
guidesymopt> BEST orientation guidesym value     -23.64639860     for aa     -2.043826803       -0.8646586596       -0.4338832470     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9355998     RMS=    0.7653138085E-02
guidesymcheck> mean and sd:         0.1584724023        0.4824444482 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        3.1230620750        3.1230620750       -3.3630727977
guidesymcheck> mean and sd:         0.1415525944        0.3757367958 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.4533997633        1.4590741914       -2.9916367770
      58        1.6236360878        4.7466981628       -3.3630727977
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70536 E=     -121.9416153064 steps=   27 RMS= 0.71931E-02                               t=     4218.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70537 E=     -121.2259515136 steps=   80 RMS= 0.79374E-02                               t=     4219.0
guidesymcheck> new minimum improves the energy from     -121.9355998     to     -121.9416153    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70538 E=    -121.942047508434     steps=   60 RMS= 0.68797E-02 Markov E=    -121.941615306355     t=     4219.0
guidesymopt> initial guidesym value for identity orientation=    -19.48038555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.54118531    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91033187     iterations=    15 aa    -0.222153         1.33476       -0.979448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09626416     iterations=    12 aa     -1.60082        -2.55683         1.46721    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.54118531     iterations=    23 aa     0.896203        -1.38175        -3.10642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60243783     iterations=    15 aa      1.09127         1.18877        -1.04812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81752538     iterations=     9 aa     -2.25386        -1.00690        0.897353    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91033187     iterations=    16 aa     -1.48291       -0.313323         1.73928    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09626416     iterations=    17 aa     -2.11720        -1.74835         1.37019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.40245148     iterations=    10 aa     0.724269         1.86985         1.11715    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.54118531     iterations=    36 aa      1.10747       -0.412999        -2.07510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.66763852     iterations=    21 aa     0.696453         1.53476       -0.249389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51103095     iterations=    10 aa     -1.94499       -0.500290        0.593737    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.54118531     iterations=    19 aa     0.818002        0.510723       -0.421298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.35551836     iterations=    16 aa    -0.935121        0.724585E-02    0.282371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66436174     iterations=    23 aa    -0.478717         2.93654       -0.398966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54538678     iterations=     9 aa     0.674223E-01    0.434661        -1.01475    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67733437     iterations=     7 aa     -1.43748       -0.521339         1.41930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07068301     iterations=    11 aa      2.16366        -1.60410        -1.22294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60243783     iterations=    15 aa     0.205984E-01     1.51826        0.105179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07068301     iterations=     9 aa      2.30560        0.384835       -0.566867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81488882     iterations=    14 aa    -0.741825        -2.21146        -1.06888    
guidesymopt> BEST orientation guidesym value     -23.54118531     for aa      1.107474985       -0.4129990879        -2.075104868     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9420475     RMS=    0.6879687143E-02
guidesymcheck> mean and sd:         0.1372812389        0.3530765578 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      15        1.2332935668        1.2332935668       -3.6330284205
      58        1.2411250735        1.2411250735       -3.4498911398
      13        1.3988939336        1.3988939336       -2.9684346965
guidesymcheck> suggest replacing atom       13 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70539 E=     -121.4927363251 steps=   68 RMS= 0.53416E-02                               t=     4219.1
guidesymcheck> suggest replacing atom       15 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70540 E=     -121.7167876724 steps=  108 RMS= 0.52932E-02                               t=     4219.1
guidesymcheck> mean and sd:         0.1564248783        0.4703027416 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        3.0437977648        4.2849228384       -3.6152877814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70541 E=    -121.110589806797     steps=   67 RMS= 0.57842E-02 Markov E=    -121.942047508434     t=     4219.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70542 E=    -121.937677622175     steps=   64 RMS= 0.71968E-02 Markov E=    -121.942047508434     t=     4219.2
guidesymopt> initial guidesym value for identity orientation=    -19.49489649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.55140139    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03916636     iterations=    10 aa    -0.613025E-01    -1.02276        -1.54079    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03956233     iterations=    16 aa    -0.866761        0.853058        -2.63392    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67335317     iterations=     8 aa     -1.16109        -2.62466        0.962480E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91765865     iterations=    23 aa    -0.355951        -2.22571       -0.895115    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.55140139     iterations=    15 aa     -2.07920       -0.791509       -0.472295    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56867011     iterations=    13 aa     -1.88050         1.16713         1.87363    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.55140139     iterations=    12 aa    -0.430350        -2.22381        0.657925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71712549     iterations=    19 aa     0.261532         2.19741         2.02779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95003027     iterations=    12 aa    -0.410957       -0.921992        -1.66966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64848809     iterations=     7 aa    -0.881680        -1.43736       -0.714590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91765865     iterations=    13 aa    -0.893582        0.559496        0.711456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67335317     iterations=     5 aa    -0.128444        0.310831         2.08471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73181409     iterations=     5 aa     0.910272         1.46246         1.49522    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.55140139     iterations=    12 aa    -0.229826         1.09688         1.80845    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.57427273     iterations=    12 aa     -1.84611        0.574430E-01     1.30918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75544531     iterations=     9 aa     0.605124        0.850217        -1.93557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57427273     iterations=     6 aa     0.913541        -1.16420        0.237400E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85978589     iterations=     7 aa      1.39070        -1.23667        0.141085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03916636     iterations=    18 aa    -0.862173         2.08723       -0.417019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97003831     iterations=     9 aa      1.00645         2.21479        0.734437    
guidesymopt> BEST orientation guidesym value     -23.55140139     for aa     -2.079204318       -0.7915094051       -0.4722948399     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9376776     RMS=    0.7196758958E-02
guidesymcheck> mean and sd:         0.1346790522        0.3543358184 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        1.2220009768        1.2220009768       -3.5921876096
      60        1.2857666464        1.2857666464       -2.7866994654
      13        1.5687503251        1.5687503251       -2.9889163189
guidesymcheck> suggest replacing atom       13 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70543 E=     -121.2805701240 steps=   79 RMS= 0.79115E-02                               t=     4219.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70544 E=     -120.9520346146 steps=   65 RMS= 0.73725E-02                               t=     4219.3
guidesymcheck> mean and sd:         0.1395783851        0.3662786721 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      15        1.2550991216        1.2617401166       -3.4578524055
      60        1.2818667291        2.5676333755       -3.3767171420
      58        1.6170206815        1.6212820576       -3.1626463443
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70545 E=     -121.2647511920 steps=   69 RMS= 0.66206E-02                               t=     4219.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70546 E=     -120.6547041858 steps=   71 RMS= 0.72780E-02                               t=     4219.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70547 E=    -120.763946181079     steps=  100 RMS= 0.52533E-02 Markov E=    -121.937677622175     t=     4219.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70548 E=    -121.690691622017     steps=   46 RMS= 0.62224E-02 Markov E=    -121.937677622175     t=     4219.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70549 E=    -121.938502620991     steps=   84 RMS= 0.78958E-02 Markov E=    -121.937677622175     t=     4219.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70550 E=    -121.935818189927     steps=   55 RMS= 0.77583E-02 Markov E=    -121.938502620991     t=     4219.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70551 E=    -121.942570761999     steps=   68 RMS= 0.78838E-02 Markov E=    -121.935818189927     t=     4219.6
guidesymopt> initial guidesym value for identity orientation=    -19.51343837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94701625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70844336     iterations=    11 aa     -1.35254         1.49184       -0.854650    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.94701625     iterations=    17 aa     0.962007        0.395211         2.21585    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.40399332     iterations=    21 aa     0.700686        -1.75734        -3.36047    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.55813056     iterations=    14 aa    -0.393705        -2.17162         1.42163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91090038     iterations=     8 aa     -2.35594        0.227879E-01    0.466419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99423646     iterations=     8 aa     -1.06735        0.280422         1.18299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91090038     iterations=     6 aa    -0.131478        -1.05780        -2.26470    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84177944     iterations=    11 aa     -1.52644         2.32124         1.43858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94701625     iterations=    11 aa     -2.43254        0.160169        0.712792    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.40399332     iterations=    18 aa     -2.26801       -0.285460       -0.724383    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.40399332     iterations=    29 aa    -0.234720         1.09554         1.81909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64505104     iterations=     7 aa     -2.16492        0.843781         1.09405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62869823     iterations=    17 aa    -0.370991         1.53309        0.283908    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98680094     iterations=     9 aa      1.92741         1.48622         1.76895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.66435721     iterations=    11 aa     -1.26430         1.42714        -1.30552    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84177944     iterations=     8 aa     0.650307        -1.20361         2.62837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66435721     iterations=     8 aa     0.949687         1.28232         1.40546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70844336     iterations=    15 aa     -1.71641        -1.13221         1.00762    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75350486     iterations=     7 aa     0.908749       -0.870075         2.84858    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57033902     iterations=    12 aa    -0.449224        0.968020E-01     1.67909    
guidesymopt> BEST orientation guidesym value     -23.40399332     for aa     -2.268012955       -0.2854601351       -0.7243830694     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9425708     RMS=    0.7883841893E-02
guidesymcheck> mean and sd:         0.1171912118        0.3091079639 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      26        1.0593587408        1.0593587408       -3.5535050804
      15        1.2560016031        1.2560016031       -3.6360186552
      28        1.2955599987        1.2955599987       -3.4777473823
guidesymcheck> suggest replacing atom       28 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70552 E=     -121.9450845774 steps=   72 RMS= 0.76683E-02                               t=     4219.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70553 E=     -121.3501332645 steps=   43 RMS= 0.71139E-02                               t=     4219.7
guidesymcheck> mean and sd:         0.1264780000        0.3328769637 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      55        1.1856247129        1.2062622913       -3.3004367711
      15        1.2343651733        2.4903667764       -3.4708130422
      11        1.2435943074        1.2530758884       -3.5094924063
      28        1.2666221696        2.5621821683       -3.3799672416
guidesymcheck> suggest replacing atom       28 with missing image for atom       55
guidesymcheck> suggest replacing atom       11 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70554 E=     -120.8427030724 steps=   99 RMS= 0.73133E-02                               t=     4219.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       28
guidesymcheck> suggest replacing atom       15 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70555 E=     -121.5384947309 steps=   78 RMS= 0.59249E-02                               t=     4219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70556 E=    -120.086012576743     steps=   73 RMS= 0.49325E-02 Markov E=    -121.942570761999     t=     4219.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70557 E=    -121.327543073693     steps=   71 RMS= 0.57742E-02 Markov E=    -121.942570761999     t=     4219.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70558 E=    -121.410308609509     steps=   89 RMS= 0.53222E-02 Markov E=    -121.942570761999     t=     4219.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70559 E=    -121.638374959136     steps=   62 RMS= 0.65119E-02 Markov E=    -121.942570761999     t=     4220.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70560 E=    -120.176582155864     steps=  134 RMS= 0.73922E-02 Markov E=    -121.942570761999     t=     4220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70561 E=    -120.199551241102     steps=  112 RMS= 0.52621E-02 Markov E=    -121.942570761999     t=     4220.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70562 E=    -121.040565563657     steps=   81 RMS= 0.51688E-02 Markov E=    -121.942570761999     t=     4220.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70563 E=    -121.941955043605     steps=   48 RMS= 0.79418E-02 Markov E=    -121.942570761999     t=     4220.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70564 E=    -121.942289022973     steps=   54 RMS= 0.74831E-02 Markov E=    -121.941955043605     t=     4220.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70565 E=    -120.692592900358     steps=  101 RMS= 0.73853E-02 Markov E=    -121.942289022973     t=     4220.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70566 E=    -121.570455051270     steps=  142 RMS= 0.76772E-02 Markov E=    -121.942289022973     t=     4220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70567 E=    -120.732283547281     steps=   90 RMS= 0.58154E-02 Markov E=    -121.942289022973     t=     4220.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70568 E=    -120.402707557754     steps=  107 RMS= 0.73030E-02 Markov E=    -121.942289022973     t=     4220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70569 E=    -120.850446619762     steps=   75 RMS= 0.74572E-02 Markov E=    -121.942289022973     t=     4220.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70570 E=    -121.519806981233     steps=  138 RMS= 0.62462E-02 Markov E=    -121.942289022973     t=     4220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70571 E=    -121.936208213818     steps=   66 RMS= 0.77185E-02 Markov E=    -121.942289022973     t=     4220.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70572 E=    -121.905587516208     steps=   69 RMS= 0.50259E-02 Markov E=    -121.942289022973     t=     4220.7
guidesymopt> initial guidesym value for identity orientation=    -19.59644048    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82051913    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.80628295     iterations=    21 aa      1.02102        0.988007E-01    -1.25912    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.80628295     iterations=    15 aa     0.347340E-01    -2.33790        0.868131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95857769     iterations=    12 aa    -0.587621        0.871226       -0.145006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74304226     iterations=     9 aa     -1.93092       -0.181669         1.30415    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.80628295     iterations=    18 aa      1.04285       -0.912048        -2.67974    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48734176     iterations=     9 aa    -0.731211       -0.331359        -1.82874    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03596824     iterations=     8 aa     -1.39462        0.899949        -2.30261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77645527     iterations=    15 aa    -0.749183         1.34188         1.28879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73154466     iterations=    11 aa      2.24211        -1.08194       -0.826104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80200093     iterations=    14 aa    -0.640175        -1.27356        -2.46075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96696267     iterations=    16 aa     0.230503       -0.823652       -0.879901    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61502025     iterations=    10 aa     0.524836        -2.04477        -2.10950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61502025     iterations=     9 aa     0.127067         2.03019         2.00334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64298771     iterations=     9 aa     0.355766E-01   -0.116037        -2.91263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82051913     iterations=     7 aa    -0.682716         1.09757       -0.456567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74304226     iterations=     9 aa     -1.95698       -0.487254         1.49556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77645527     iterations=    20 aa     -1.10325        -1.38664       -0.573323    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.80628295     iterations=    20 aa    -0.732195         3.24825        -1.45472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62262466     iterations=     9 aa    -0.318945       -0.650952         1.59832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68121469     iterations=    13 aa      1.78486         1.19395       -0.739772    
guidesymopt> BEST orientation guidesym value     -23.80628295     for aa     0.3473398048E-01    -2.337897253        0.8681311099     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9055875     RMS=    0.5025937353E-02
guidesymcheck> mean and sd:         0.0314964937        0.0722554214 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.4903496219        0.4903496219       -3.2996222781
guidesymcheck> mean and sd:         0.0325160599        0.0788796402 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        0.5556018569        1.0459514788       -3.2996222781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70573 E=    -120.948631296161     steps=   50 RMS= 0.78461E-02 Markov E=    -121.905587516208     t=     4220.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70574 E=    -121.167526294992     steps=   58 RMS= 0.71579E-02 Markov E=    -121.905587516208     t=     4220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70575 E=    -121.377298749790     steps=  120 RMS= 0.55411E-02 Markov E=    -121.905587516208     t=     4220.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70576 E=    -121.905363340445     steps=  106 RMS= 0.61538E-02 Markov E=    -121.905587516208     t=     4220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70577 E=    -121.905241347184     steps=   68 RMS= 0.78757E-02 Markov E=    -121.905363340445     t=     4220.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70578 E=    -120.411881018417     steps=   68 RMS= 0.68854E-02 Markov E=    -121.905241347184     t=     4221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70579 E=    -121.015783545777     steps=   78 RMS= 0.54122E-02 Markov E=    -121.905241347184     t=     4221.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70580 E=    -121.505889052622     steps=   78 RMS= 0.71525E-02 Markov E=    -121.905241347184     t=     4221.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70581 E=    -121.938482519814     steps=   62 RMS= 0.75705E-02 Markov E=    -121.905241347184     t=     4221.1
guidesymopt> initial guidesym value for identity orientation=    -19.48097730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.62990081    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.72297036     iterations=     8 aa      1.68467         1.96167        -1.44019    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60633886     iterations=     9 aa      1.15141        -1.23245         1.09706    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.40693654     iterations=    10 aa    -0.105335         1.37697        -2.30850    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -19.84001236     iterations=    12 aa     -1.28314        0.309681        0.941320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61057042     iterations=     9 aa    -0.395206        -2.11112        -1.66402    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61057042     iterations=    15 aa     0.825892        -1.64976       -0.834470    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62990081     iterations=     9 aa     0.433835        -3.08552        0.157312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70619546     iterations=     7 aa      1.62597        0.592641E-01    -1.91761    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.64315109     iterations=     8 aa     -2.36472        0.407302        -1.01653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.51190702     iterations=     7 aa     -1.50077         1.63684        -2.21274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83341043     iterations=     8 aa     -1.02216        0.437058        0.652081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.56439802     iterations=    15 aa      1.58387        -2.22972        0.960473E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62605652     iterations=     9 aa    -0.616718         1.73739        0.962515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66754624     iterations=    12 aa     0.986571        -2.32776       -0.680658    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60809707     iterations=     9 aa     -1.55064       -0.710389        0.533648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67651860     iterations=    11 aa     0.411584        -2.28664       -0.321111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56439802     iterations=     9 aa      1.49592        -2.28760        0.743052E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.64315109     iterations=    19 aa     -2.34233        0.966309E-01   -0.894735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.51190702     iterations=     8 aa     0.793234        -1.78909         1.85106    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.64315109     iterations=    18 aa      1.04005        0.535104E-01    -1.34950    
guidesymopt> BEST orientation guidesym value     -23.64315109     for aa     -2.364718259        0.4073017453        -1.016527970     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9384825     RMS=    0.7570535804E-02
guidesymcheck> mean and sd:         0.0911763130        0.2703473234 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      62        1.0019594002        1.0019594002       -3.2176700580
      22        1.0481988506        1.0481988506       -3.5987610107
      26        1.0786112559        1.0786112559       -3.5520418094
      15        1.2822098952        1.2822098952       -3.6392347563
guidesymcheck> suggest replacing atom       15 with missing image for atom       62
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70582 E=     -120.5031749184 steps=  112 RMS= 0.60459E-02                               t=     4221.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       15
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70583 E=     -121.2203907740 steps=  101 RMS= 0.54441E-02                               t=     4221.3
guidesymcheck> mean and sd:         0.0983238446        0.2936824033 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      62        1.0937958635        2.0957552637       -3.5758616413
      55        1.2238493207        1.2412021849       -3.2579301014
      11        1.2373731175        1.2435618544       -3.1773888131
      15        1.2433360415        2.5255459367       -3.5086225270
guidesymcheck> suggest replacing atom       15 with missing image for atom       62
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70584 E=     -120.5232602825 steps=   94 RMS= 0.76435E-02                               t=     4221.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       15
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70585 E=     -121.5305275151 steps=  103 RMS= 0.57188E-02                               t=     4221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70586 E=    -121.602483926530     steps=   57 RMS= 0.62681E-02 Markov E=    -121.938482519814     t=     4221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70587 E=    -121.939754506695     steps=   59 RMS= 0.72707E-02 Markov E=    -121.938482519814     t=     4221.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70588 E=    -121.938916326349     steps=  126 RMS= 0.58840E-02 Markov E=    -121.939754506695     t=     4221.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70589 E=    -120.620645083531     steps=   91 RMS= 0.67296E-02 Markov E=    -121.938916326349     t=     4221.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70590 E=    -121.929389756636     steps=   49 RMS= 0.76037E-02 Markov E=    -121.938916326349     t=     4221.6
guidesymopt> initial guidesym value for identity orientation=    -19.52012232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01175348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69592973     iterations=    14 aa     -1.59133        -1.36843         1.16046    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.01140180     iterations=     8 aa    -0.137420         1.35180        -1.08111    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.43631815     iterations=    18 aa      1.08002       -0.139373        -1.66773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.55871648     iterations=    20 aa     -2.36205         1.03802         1.75529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.43631815     iterations=    10 aa     -1.67372        -1.41198       -0.938813E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58723796     iterations=    10 aa    -0.275994        0.297326        0.482620    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.61812161     iterations=    13 aa      1.71089        0.710505         1.98940    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74286771     iterations=    32 aa    -0.159229E-01   -0.909777         1.37759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58044907     iterations=     9 aa     0.143746       -0.317416        -1.84981    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.43631815     iterations=    12 aa    -0.505542        -2.20262        0.621193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96061107     iterations=     8 aa     0.705243       -0.448598       -0.160159    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.72305834     iterations=    10 aa     -1.16865        0.654227         1.20639    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01140180     iterations=    11 aa     -1.41851        0.877131E-02     1.40501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72305834     iterations=     9 aa     0.196649        -1.90262       -0.346564    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72305834     iterations=     5 aa    -0.575531E-01     1.26081       -0.541983    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.43631815     iterations=    14 aa      1.07545       -0.112692        -1.62489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74563177     iterations=     8 aa     0.754172       -0.920978         2.24056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69592973     iterations=     7 aa     -1.72152        0.861508       -0.379750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58723796     iterations=    11 aa    -0.355037        0.222884        0.999117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63554342     iterations=    10 aa      1.22703         1.22505        -1.29124    
guidesymopt> BEST orientation guidesym value     -23.43631815     for aa      1.075454775       -0.1126922370        -1.624894109     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9293898     RMS=    0.7603731731E-02
guidesymcheck> mean and sd:         0.1244819887        0.3308870954 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      15        1.2172552210        1.2172552210       -3.6226498293
      28        1.2259226916        1.2259226916       -3.4444144709
      11        1.2350959337        1.2350959337       -3.6273500783
      55        1.2652898875        1.2652898875       -3.2592929710
guidesymcheck> suggest replacing atom       55 with missing image for atom       15
guidesymcheck> suggest replacing atom       11 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70591 E=     -120.2878298640 steps=   75 RMS= 0.79442E-02                               t=     4221.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       55
guidesymcheck> suggest replacing atom       28 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70592 E=     -120.9637713566 steps=   83 RMS= 0.77571E-02                               t=     4221.7
guidesymcheck> mean and sd:         0.1185906669        0.3159988568 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      62        1.0698211177        2.0538932354       -1.7478852169
      26        1.0890153114        1.0976032173       -3.6729192740
      28        1.2156994740        2.4416221656       -3.7175915789
      15        1.2987613665        2.5160165876       -3.0234169312
guidesymcheck> suggest replacing atom       15 with missing image for atom       62
guidesymcheck> suggest replacing atom       28 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70593 E=     -121.5011557300 steps=   59 RMS= 0.59998E-02                               t=     4221.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       15
guidesymcheck> suggest replacing atom       26 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70594 E=     -120.8338108425 steps=   94 RMS= 0.44504E-02                               t=     4221.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70595 E=    -120.911572931496     steps=   85 RMS= 0.72606E-02 Markov E=    -121.929389756636     t=     4221.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70596 E=    -121.942580772624     steps=   78 RMS= 0.60552E-02 Markov E=    -121.929389756636     t=     4221.9
guidesymopt> initial guidesym value for identity orientation=    -19.49733688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.68152414    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64430949     iterations=    16 aa     0.666644         3.11947       -0.147785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59431807     iterations=     8 aa     -2.36897         1.59560       -0.156539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62944949     iterations=    11 aa     0.692913         1.58821       -0.125910    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57594164     iterations=    12 aa     0.926367       -0.822231       -0.920601    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.61751510     iterations=    13 aa     -2.32795       -0.191787E-02   -0.852912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82835024     iterations=     8 aa     -1.16421        0.375095E-01     1.61335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87506308     iterations=    13 aa      1.32013         2.32613        -1.17551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79231775     iterations=    10 aa     0.913846         2.24564       -0.825454    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83440785     iterations=    10 aa     0.779329        0.787827         2.33551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59812040     iterations=    14 aa     0.697326         1.46823       -0.760693    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61584560     iterations=    10 aa    -0.963501         1.69789        -1.63989    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91457191     iterations=    13 aa    -0.859850       -0.171266        -1.15493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57276990     iterations=    11 aa     0.348023        0.388942        -2.29478    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.61751510     iterations=     7 aa    -0.170373         1.08761         1.71588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75915559     iterations=    15 aa      1.97949        0.504157       -0.767489    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61584560     iterations=    14 aa     -1.29712         1.26132        -1.25787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79231775     iterations=    19 aa     0.629454       -0.624194        0.659568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59431807     iterations=     7 aa     0.241364       -0.198671       -0.922757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72543671     iterations=    14 aa     0.295556E-01    0.301397         1.11801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87506308     iterations=    14 aa     0.989620        0.504598         2.31729    
guidesymopt> BEST orientation guidesym value     -23.61751510     for aa    -0.1703732240         1.087607849         1.715878350     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9425808     RMS=    0.6055213549E-02
guidesymcheck> mean and sd:         0.0988619013        0.2898989488 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      62        1.0786315894        1.0786315894       -3.2009722419
      55        1.1979634054        1.1979634054       -3.2940873970
      15        1.2176161521        1.2176161521       -3.6335435422
      11        1.2385861580        1.2385861580       -3.5691955362
guidesymcheck> suggest replacing atom       11 with missing image for atom       62
guidesymcheck> suggest replacing atom       15 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70597 E=     -120.5237463661 steps=   97 RMS= 0.65406E-02                               t=     4222.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       11
guidesymcheck> suggest replacing atom       55 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70598 E=     -121.3222401809 steps=   92 RMS= 0.70414E-02                               t=     4222.1
guidesymcheck> mean and sd:         0.0905122414        0.2628992215 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      62        0.9142353132        1.9928669026       -2.6174902863
      22        1.0583838156        1.0804522078       -3.6312696497
      26        1.0860661011        1.0922633584       -2.6103524224
      15        1.2290855876        2.4467017397       -3.4454072717
guidesymcheck> suggest replacing atom       15 with missing image for atom       62
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70599 E=     -121.3300519722 steps=   86 RMS= 0.75138E-02                               t=     4222.1
guidesymcheck> suggest replacing atom       62 with missing image for atom       15
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70600 E=     -121.2201486518 steps=  106 RMS= 0.53628E-02                               t=     4222.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70601 E=    -121.316901156619     steps=   83 RMS= 0.57306E-02 Markov E=    -121.942580772624     t=     4222.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70602 E=    -120.539538098094     steps=   58 RMS= 0.73046E-02 Markov E=    -121.942580772624     t=     4222.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70603 E=    -121.125762821403     steps=   76 RMS= 0.65700E-02 Markov E=    -121.942580772624     t=     4222.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70604 E=    -121.936722468490     steps=   60 RMS= 0.75883E-02 Markov E=    -121.942580772624     t=     4222.3
guidesymopt> initial guidesym value for identity orientation=    -19.54452639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.52338285    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65058838     iterations=     8 aa     -1.79414         2.25437       -0.264602    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74096386     iterations=     8 aa     0.279854        0.924201E-01    -1.16238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68374306     iterations=    17 aa    -0.719841E-02     2.27969        0.335449    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68374306     iterations=    11 aa      2.69893       -0.516878        -1.29047    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.43778667     iterations=     9 aa      1.17600         2.31864         1.22603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99435991     iterations=    13 aa     -2.07336        0.890746        0.420985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70959080     iterations=    10 aa      1.10102        -1.71066         1.27576    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74096386     iterations=    13 aa     0.840531E-01    0.271884        0.728865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72942031     iterations=     8 aa    -0.941300       -0.750313       -0.295992    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.52338285     iterations=    18 aa      2.17582        -1.85043         1.47479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80285210     iterations=     7 aa     -2.33414       -0.549435E-01    0.491571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64485514     iterations=     8 aa     -1.49112        0.971437         1.63954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68374306     iterations=     9 aa    -0.162310         2.28449        0.405985    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.52338285     iterations=    16 aa      1.06258       -0.855651        -2.61905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.59079726     iterations=    13 aa      2.45473         2.07343        0.582431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99435991     iterations=    11 aa     0.884205       -0.335441        0.797213    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99435991     iterations=    11 aa     0.775829       -0.504218        0.401546    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.52338285     iterations=    16 aa      1.10683       -0.426005        -2.09374    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.52338285     iterations=    16 aa      1.09910       -0.606096        -2.32872    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75079536     iterations=     8 aa     -1.16290       -0.336598         2.60507    
guidesymopt> BEST orientation guidesym value     -23.52338285     for aa      1.062578960       -0.8556508963        -2.619050844     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9367225     RMS=    0.7588321119E-02
guidesymcheck> mean and sd:         0.1362269013        0.3536761219 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      55        1.2227737334        1.2227737334       -3.2698436449
      15        1.2369729158        1.2369729158       -3.6388263816
      58        1.2752329627        1.2752329627       -3.3754210235
      60        1.3149223508        1.3149223508       -2.7960476604
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70605 E=     -120.4045005440 steps=   74 RMS= 0.62772E-02                               t=     4222.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70606 E=     -120.7346204946 steps=   63 RMS= 0.60893E-02                               t=     4222.4
guidesymcheck> mean and sd:         0.1305951580        0.3400354683 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        1.2394354722        1.2458264339       -3.2194674243
      13        1.2973796115        1.3020564818       -3.4173625546
      60        1.3112827507        2.6262051015       -2.8944827847
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70607 E=     -121.2450580145 steps=   63 RMS= 0.74480E-02                               t=     4222.5
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70608 E=     -121.9378994349 steps=   58 RMS= 0.77954E-02                               t=     4222.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70609 E=    -121.925512844871     steps=   87 RMS= 0.79161E-02 Markov E=    -121.936722468490     t=     4222.6
guidesymopt> initial guidesym value for identity orientation=    -19.48659167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.57372304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00291274     iterations=     9 aa     0.866592       -0.368561        0.730193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90006514     iterations=    23 aa     0.542891         1.11300        -1.92704    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67833201     iterations=    10 aa     0.269103        0.111135        -1.00405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03626141     iterations=    14 aa     0.272798         2.40504        0.801797    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.57372304     iterations=    20 aa     0.810716        0.518778       -0.391555    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.57372304     iterations=    24 aa      1.02058        0.111369        -1.23537    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03626141     iterations=     8 aa     0.550425         2.31550        0.690861    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90006514     iterations=     9 aa     0.376894        -2.12471       -0.528073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65070692     iterations=    11 aa      1.02244         1.19408       -0.988594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58550377     iterations=     7 aa      1.05655        -2.94763        0.111752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97243302     iterations=     7 aa    -0.164417       -0.949352         1.81690    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.57372304     iterations=    17 aa      2.85104        -1.28288         1.51166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97243302     iterations=    10 aa      1.33625         1.97094        0.543127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00291274     iterations=     7 aa      1.05786        0.221753         1.84107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65070692     iterations=    12 aa     -1.12256        -1.32558       -0.921386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.58550377     iterations=     8 aa     0.593093E-01   -0.842689E-01    -2.83444    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.57372304     iterations=    11 aa    -0.809524         3.19987        -1.47167    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.57372304     iterations=    22 aa     -2.28010       -0.231658       -0.746595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67167787     iterations=     9 aa     -1.39785        0.678470        -2.14138    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.42586087     iterations=     7 aa      1.80169        -1.35090       -0.533775    
guidesymopt> BEST orientation guidesym value     -23.57372304     for aa      1.020576942        0.1113694588        -1.235367597     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9255128     RMS=    0.7916082713E-02
guidesymcheck> mean and sd:         0.1317386777        0.3423220206 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      60        1.1976340771        1.1976340771       -2.8227351429
      15        1.2125439895        1.2125439895       -3.6273767961
      58        1.4827488016        1.4827488016       -3.0601728341
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70610 E=     -120.9764931822 steps=   62 RMS= 0.74353E-02                               t=     4222.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70611 E=     -121.9433122978 steps=   40 RMS= 0.66370E-02                               t=     4222.7
guidesymcheck> mean and sd:         0.1355589198        0.3586483471 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.3839845021        2.5816185792       -2.7330235508
      13        1.6276728980        1.6319644819       -2.9560226201
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70612 E=     -121.3370796158 steps=   65 RMS= 0.68731E-02                               t=     4222.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70613 E=     -121.9278935279 steps=   23 RMS= 0.64864E-02                               t=     4222.7
guidesymcheck> new minimum improves the energy from     -121.9255128     to     -121.9433123    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70614 E=    -121.943822797553     steps=  140 RMS= 0.54173E-02 Markov E=    -121.943312297847     t=     4222.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.40918170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97147470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88152141     iterations=    19 aa    -0.536292       -0.703143        0.501438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79754394     iterations=    12 aa    -0.983081        -2.21725        -1.37317    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.44240535     iterations=    18 aa     0.372352        0.906850        0.726162    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94514363     iterations=    12 aa    -0.150740        -1.08493       -0.670343    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97147470     iterations=    17 aa    -0.367067       -0.918495        -1.63449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56754866     iterations=    17 aa    -0.299475         1.93554        -2.12871    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.44240535     iterations=    13 aa     -2.33088        0.914431        -1.19072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97147470     iterations=    12 aa     -2.41959        0.405674        0.899812    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.44240535     iterations=    13 aa    -0.900089        -2.02393        0.410387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64357796     iterations=    10 aa      2.19779         1.46095        0.164156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88152141     iterations=     8 aa     0.713841E-01    -1.02250         1.83307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88152141     iterations=    14 aa    -0.856504        0.926544        -2.68788    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.47967087     iterations=     7 aa     -1.67065       -0.199273       -0.976264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94514363     iterations=     8 aa     0.646099         2.03739       -0.654244    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88152141     iterations=    11 aa    -0.602899       -0.638253        0.304607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90846862     iterations=    11 aa    -0.873474E-01     1.36178        -1.17051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61353922     iterations=     9 aa     -2.28575        -1.71786       -0.120540    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64357796     iterations=    13 aa    -0.518839        0.212995        -1.43808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57054493     iterations=    13 aa      2.35005        0.892009E-01     2.23815    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80878206     iterations=     9 aa     0.227611       -0.925291        -1.54028    
guidesymopt> BEST orientation guidesym value     -23.44240535     for aa     0.3723521524        0.9068502980        0.7261623812     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9438228     RMS=    0.5417296475E-02
guidesymcheck> mean and sd:         0.1697378612        0.5167940780 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.3876496480        3.3876496480       -2.7380222980
guidesymcheck> mean and sd:         0.1629841777        0.4833318678 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        1.6224851849        2.9136968975       -2.9360932026
      58        2.9934363071        3.0210976299       -3.5132405294
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70615 E=     -121.5278674957 steps=   92 RMS= 0.64012E-02                               t=     4222.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70616 E=     -121.9418525235 steps=   40 RMS= 0.58157E-02                               t=     4222.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70617 E=    -121.500402481487     steps=   71 RMS= 0.75012E-02 Markov E=    -121.943822797553     t=     4222.9
guidesymopt> initial guidesym value for identity orientation=    -19.69336516    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98272928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83564682     iterations=     7 aa     -1.36225       -0.298810E-01    -1.34802    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.31345979     iterations=    12 aa    -0.412476        -2.23146        0.666105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.57698000     iterations=    16 aa    -0.578450       -0.937713         2.13152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.57698000     iterations=     8 aa      1.79919        -1.47006       -0.570447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70815683     iterations=    17 aa      1.83747        0.712772        -1.88643    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.31345979     iterations=    17 aa     -1.38887         2.74556        -1.51338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98730945     iterations=    13 aa      2.37914       -0.238328       -0.528751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93361091     iterations=    17 aa    -0.274756         1.28252       -0.916359    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83898748     iterations=    11 aa    -0.944132        0.142184        -1.77667    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.31345979     iterations=    19 aa     -1.98688         1.94628        -1.43953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00662848     iterations=    10 aa      2.24642        0.461944         1.15785    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76710127     iterations=    10 aa     -1.44256         1.29405       -0.958041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98730945     iterations=    14 aa     0.171306         2.57316        0.971809    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87710493     iterations=    12 aa     -1.40243         2.71026        0.899799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76710127     iterations=    15 aa     0.215876        -1.76917        -2.27515    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74361140     iterations=     5 aa    -0.937880         1.69142         1.22141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73324504     iterations=    16 aa    -0.479381        -1.74727        0.104646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76146419     iterations=     8 aa     -1.21782        0.732231        -1.58689    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98730945     iterations=    13 aa    -0.550977         1.09166        -2.83762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78269507     iterations=    11 aa    -0.291508        0.757854       -0.253534    
guidesymopt> BEST orientation guidesym value     -24.31345979     for aa    -0.4124758904        -2.231459100        0.6661049343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5004025     RMS=    0.7501163155E-02
guidesymcheck> mean and sd:         0.0412478118        0.2291823534 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.3009040652        1.3009040652       -3.7103153864
      15        1.3334567183        1.3334567183       -3.7048714592
guidesymcheck> suggest replacing atom       15 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70618 E=     -120.1791264522 steps=   88 RMS= 0.53926E-02                               t=     4223.0
guidesymcheck> suggest replacing atom       11 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70619 E=     -121.5015753222 steps=   20 RMS= 0.46146E-02                               t=     4223.0
guidesymcheck> mean and sd:         0.0414995685        0.2306070223 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.3006358065        2.6015398717       -3.7108589637
      26        1.3498374026        1.3498883820       -3.7117004107
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70620 E=     -120.2105795959 steps=   79 RMS= 0.60334E-02                               t=     4223.1
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70621 E=     -121.5010255662 steps=   19 RMS= 0.64832E-02                               t=     4223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70622 E=    -121.501900711580     steps=   61 RMS= 0.62736E-02 Markov E=    -121.500402481487     t=     4223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70623 E=    -121.502708794451     steps=   54 RMS= 0.71284E-02 Markov E=    -121.501900711580     t=     4223.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70624 E=    -121.504571622931     steps=   72 RMS= 0.45292E-02 Markov E=    -121.502708794451     t=     4223.2
guidesymopt> initial guidesym value for identity orientation=    -19.70049483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.57193289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05220283     iterations=     7 aa     0.970435       -0.649418E-01     2.02189    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.57193289     iterations=     8 aa      1.00647        0.152353        -1.16653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05220283     iterations=    10 aa      1.09899        0.366377         2.71650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77331458     iterations=     8 aa      2.77579         1.63244        0.399860    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78750348     iterations=    11 aa     -1.25225        0.506605         1.46255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77331458     iterations=    10 aa    -0.380482        0.118430E-01     2.78816    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.57193289     iterations=    10 aa      2.15838        -1.86360         1.47186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83217080     iterations=     9 aa     -1.77074         1.49543       -0.271822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02125887     iterations=    22 aa     0.679447        -1.12475         2.71905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.55178892     iterations=     8 aa    -0.641861       -0.835385         1.92043    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90606759     iterations=     7 aa     -1.44523       -0.331934         1.22375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02302414     iterations=    10 aa     -1.83145         1.36840        0.321726    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.57193289     iterations=    16 aa     0.755636        0.588013       -0.228529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05220283     iterations=    19 aa     0.146841       -0.796518       -0.457238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83217080     iterations=    10 aa     0.713131       -0.446381       -0.233202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77925200     iterations=    22 aa      1.28073       -0.283107       -0.307537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75595259     iterations=     8 aa      1.10877       -0.871626        -1.58722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72768698     iterations=    11 aa     -1.79669        -1.60248       -0.677531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90606759     iterations=     8 aa    -0.410340         1.43893        -1.28840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05125680     iterations=     9 aa    -0.585346       -0.661381        0.832794    
guidesymopt> BEST orientation guidesym value     -24.57193289     for aa     0.7556364611        0.5880126072       -0.2285288066     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5045716     RMS=    0.4529169510E-02
guidesymcheck> mean and sd:         0.0000183891        0.0000129186 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.0000183891        0.0000129186 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70625 E=    -119.654769368666     steps=   68 RMS= 0.79584E-02 Markov E=    -121.504571622931     t=     4223.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70626 E=    -121.500963007857     steps=   76 RMS= 0.71240E-02 Markov E=    -121.504571622931     t=     4223.3
guidesymopt> initial guidesym value for identity orientation=    -19.69466070    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.57420085    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79817368     iterations=    12 aa      1.88037       -0.892168         1.00613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03964341     iterations=    16 aa    -0.126727         1.33997        -1.12196    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83848642     iterations=    13 aa     -1.29059       -0.259944        -1.02943    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71730825     iterations=     7 aa     0.398004         3.03983       -0.903571E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79787347     iterations=     8 aa    -0.303298        -1.40526         1.65146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71535171     iterations=    11 aa     -1.26893         1.14061         1.17458    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03581094     iterations=    11 aa    -0.133887        -1.00714         1.54049    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.57420085     iterations=    12 aa     0.482139        0.836535        0.484295    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62918382     iterations=    18 aa    -0.761633E-01   -0.889380        0.419504    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.56010329     iterations=    13 aa    -0.661990        0.671957        -1.23857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69429830     iterations=     8 aa    -0.841728        -1.34508         1.13314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03561456     iterations=     7 aa     0.371605       -0.786546       -0.353204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75197312     iterations=    10 aa     -1.71749        -1.15874         1.01107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03561456     iterations=    11 aa      1.07668        0.507333         2.53190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55925450     iterations=    14 aa    -0.707649         1.52794       -0.394764    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.57420085     iterations=    14 aa     0.942958        0.301016       -0.876980    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55925450     iterations=    11 aa      1.38294       -0.621545        0.732117    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83895691     iterations=    14 aa     -1.76354         1.49333       -0.272201    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.57420085     iterations=    22 aa      1.09625       -0.244018        -1.83111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03642056     iterations=    10 aa      1.56017         2.46599         1.74515    
guidesymopt> BEST orientation guidesym value     -24.57420085     for aa     0.4821392459        0.8365352457        0.4842950345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5009630     RMS=    0.7124027235E-02
guidesymcheck> mean and sd:         0.0000033416        0.0000027821 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.0000033416        0.0000027821 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70627 E=    -120.657231120994     steps=   47 RMS= 0.59812E-02 Markov E=    -121.500963007857     t=     4223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70628 E=    -121.501237710211     steps=   51 RMS= 0.61177E-02 Markov E=    -121.500963007857     t=     4223.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70629 E=    -121.504446239248     steps=   88 RMS= 0.61490E-02 Markov E=    -121.501237710211     t=     4223.5
guidesymopt> initial guidesym value for identity orientation=    -19.69967476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.57251435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55040879     iterations=    15 aa      1.91258         1.43275        0.786430    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90895889     iterations=    11 aa    -0.758124E-01    -2.06411        -1.49992    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.57251435     iterations=    18 aa    -0.124997         1.08008         1.64636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05254503     iterations=    17 aa    -0.990333        0.803414        0.228761    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83349277     iterations=    10 aa     0.802505         1.74071        0.473986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78883208     iterations=     7 aa     -1.27570        0.468947        -1.25107    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75820471     iterations=    11 aa    -0.192177         2.36360        -1.57883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77907553     iterations=     7 aa     -1.78362        0.486955       -0.321392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75906835     iterations=     8 aa    -0.715393        -1.67437       -0.822578E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05254503     iterations=    12 aa    -0.716495         1.05678       -0.276537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75926440     iterations=     7 aa      1.81459        -2.06510        0.159106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75926440     iterations=     9 aa    -0.382447        0.204515         1.27112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73119541     iterations=     9 aa     0.725990        0.176797        0.138946    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.57251435     iterations=    10 aa     0.397582        0.890741        0.673756    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.57251435     iterations=     9 aa     -2.36370        0.376337        -1.00280    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71597400     iterations=    10 aa     -1.64116        -2.52598        0.451255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75906835     iterations=    11 aa     -1.14193         1.12670         1.87316    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.57251435     iterations=     8 aa     0.751625        0.592838       -0.216923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05127937     iterations=    12 aa      2.17191        -1.16465       -0.875465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62313531     iterations=    17 aa      1.04509       -0.599501         2.51822    
guidesymopt> BEST orientation guidesym value     -24.57251435     for aa    -0.1249968701         1.080075798         1.646358371     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5044462     RMS=    0.6149045538E-02
guidesymcheck> mean and sd:         0.0000046205        0.0000040758 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.0000046205        0.0000040758 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70630 E=    -121.504348007739     steps=   45 RMS= 0.54380E-02 Markov E=    -121.504446239248     t=     4223.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70631 E=    -121.605519568434     steps=   68 RMS= 0.78801E-02 Markov E=    -121.504348007739     t=     4223.6
guidesymopt> initial guidesym value for identity orientation=    -19.80141953    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.87436281    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83601471     iterations=    15 aa      3.13132       -0.188913       -0.970730E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96904749     iterations=    12 aa      2.06984       -0.878277        0.217007    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.87436281     iterations=    14 aa    -0.171160         1.08705         1.71668    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.87436281     iterations=    21 aa     0.171159        0.999423         1.12887    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.87436281     iterations=    23 aa      1.09528       -0.227548        -1.80871    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.87436281     iterations=    16 aa     -1.56790        -1.52364       -0.179479E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83601471     iterations=    13 aa      1.64332         2.61157       -0.417332E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70953540     iterations=    13 aa      1.21546        0.209823E-01    0.299037    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14967142     iterations=    17 aa     0.135442         2.36619        0.881654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14967142     iterations=     9 aa      2.04608        0.880094       -0.302249    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14689661     iterations=     9 aa      1.88557       -0.513599        0.710964    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75304837     iterations=     9 aa      1.35366       -0.941699E-01   -0.105813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79092164     iterations=    10 aa    -0.289645        -2.03833         1.98982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21627759     iterations=    26 aa     -1.22895       -0.745890         2.37947    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.87436281     iterations=    22 aa    -0.828573        -2.06254        0.450064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21627759     iterations=    14 aa     0.305699        -2.14045       -0.736048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21153395     iterations=    16 aa     -2.55559        0.373468        0.914053    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21627759     iterations=    17 aa    -0.788681        -2.23003        -1.24286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93534093     iterations=     7 aa      1.02222       -0.686538         1.30734    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.87436281     iterations=    16 aa    -0.278141        -2.26946        0.727488    
guidesymopt> BEST orientation guidesym value     -23.87436281     for aa    -0.2781414363        -2.269459276        0.7274877810     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6055196     RMS=    0.7880128936E-02
guidesymcheck> mean and sd:         0.1254893778        0.3898876597 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.9080017462        1.9080017462       -2.8256092757
      54        1.9246013427        1.9246013427       -3.2404681642
guidesymcheck> suggest replacing atom       54 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70632 E=     -121.6056222091 steps=   51 RMS= 0.57843E-02                               t=     4223.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70633 E=     -121.2210223120 steps=   65 RMS= 0.78645E-02                               t=     4223.7
guidesymcheck> mean and sd:         0.1238793537        0.3918190988 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.7580762931        3.6826776358       -2.8686297382
      13        2.1867928616        2.3363442535       -3.5929796825
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70634 E=     -121.2283536002 steps=   58 RMS= 0.64928E-02                               t=     4223.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70635 E=     -120.9195184486 steps=   48 RMS= 0.71474E-02                               t=     4223.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70636 E=    -120.976295568955     steps=   71 RMS= 0.70877E-02 Markov E=    -121.605519568434     t=     4223.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70637 E=    -121.619333908765     steps=   56 RMS= 0.76607E-02 Markov E=    -121.605519568434     t=     4223.8
guidesymopt> initial guidesym value for identity orientation=    -19.79796885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39725628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26085295     iterations=    11 aa     0.993284        -1.02566         2.91853    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26085295     iterations=     5 aa     0.154254        -1.05891         1.85083    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83948760     iterations=     9 aa     0.503407E-01    0.594481E-01   -0.208729    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06234486     iterations=    20 aa     0.764022       -0.368017         1.39654    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37089616     iterations=    18 aa     -1.16643       -0.902319E-01     1.48223    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26085295     iterations=    14 aa    -0.232912       -0.936784         1.14459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93007975     iterations=     7 aa      2.29282         1.83867        -1.32917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16444023     iterations=    13 aa     -2.31687         1.92487       -0.857229    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86475022     iterations=     8 aa     -1.38971        -2.61136       -0.156914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67624277     iterations=    14 aa      1.13643       -0.868140        -1.09917    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06234486     iterations=     9 aa     -1.71823         1.67814        0.394825    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.71361674     iterations=    13 aa     -2.22862       -0.410896       -0.668541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17921004     iterations=    12 aa     0.427462E-01     1.38709        -1.37904    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.71361674     iterations=    14 aa      1.04271        0.537076E-01    -1.34644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68388856     iterations=     8 aa    -0.732159        -1.19910       -0.339043    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93007975     iterations=    13 aa     -2.43442       -0.837290         1.05568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26085295     iterations=    13 aa      1.60984         1.54855        0.615318E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83655920     iterations=     8 aa     -1.56029         1.41885        0.782208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39725628     iterations=    22 aa    -0.607136        0.788596         1.77023    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77408390     iterations=    23 aa     0.130932         1.51928         1.95698    
guidesymopt> BEST orientation guidesym value     -23.71361674     for aa      1.042710791        0.5370764423E-01    -1.346440796     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6193339     RMS=    0.7660742043E-02
guidesymcheck> mean and sd:         0.1476930623        0.3899184582 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.5201381155        1.5201381155       -2.7559239141
      54        1.6610464370        1.6610464370       -3.2563240691
guidesymcheck> suggest replacing atom       54 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70638 E=     -121.4498771715 steps=   44 RMS= 0.79403E-02                               t=     4223.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70639 E=     -121.4522055452 steps=   41 RMS= 0.46341E-02                               t=     4223.9
guidesymcheck> mean and sd:         0.2197600223        0.7038792362 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        3.3330531277        4.8531912432       -2.4102360825
      54        4.0956461618        5.7566925988       -3.4770092781
guidesymcheck> suggest replacing atom       54 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70640 E=     -121.6529902457 steps=   57 RMS= 0.49250E-02                               t=     4223.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70641 E=     -121.2225946858 steps=   46 RMS= 0.77649E-02                               t=     4224.0
guidesymcheck> new minimum improves the energy from     -121.6193339     to     -121.6529902    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70642 E=    -121.443597558254     steps=  100 RMS= 0.69517E-02 Markov E=    -121.652990245708     t=     4224.0
guidesymopt> initial guidesym value for identity orientation=    -19.78858718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.41852531    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75913124     iterations=    11 aa    -0.381784E-01     1.61660        0.384676    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.41852531     iterations=    14 aa      2.26113        -1.79097         1.48353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91644088     iterations=    12 aa      1.38635       -0.201106         2.11237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07991359     iterations=    15 aa     -1.27775        0.463638        0.820836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77777675     iterations=    10 aa     0.716073       -0.458528       -0.293554    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.41852531     iterations=    15 aa     0.653160        0.697027        0.519539E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.41852531     iterations=     8 aa    -0.574540         1.09804         2.28224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44102597     iterations=    10 aa     -1.32743        -1.90073       -0.330551    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80142090     iterations=     7 aa     -1.54418        -1.12133        0.899674    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.41852531     iterations=     9 aa     -2.23491         1.35628        -1.31552    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44102597     iterations=    10 aa     -1.25015        -1.94633       -0.291376    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.41852531     iterations=    11 aa     0.973172        0.237585        -1.01223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14236176     iterations=    16 aa     0.693889       -0.447749         1.14523    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.41852531     iterations=     8 aa     0.584999        0.757885        0.228283    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.41852531     iterations=    20 aa      2.37512        -1.70862         1.49542    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08852889     iterations=    12 aa     0.979114        -1.91068       -0.248189    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.41852531     iterations=     7 aa    -0.583297        -2.17057        0.576469    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.41852531     iterations=    17 aa     -2.34788        0.807256        -1.15700    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14236176     iterations=     8 aa     0.793370       -0.331577         1.47774    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.41852531     iterations=    40 aa     -1.51648        -1.57518        0.165866E-01
guidesymopt> BEST orientation guidesym value     -24.41852531     for aa     0.5849986736        0.7578850786        0.2282834501     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.6529902     RMS=    0.6951722047E-02
guidesymcheck> mean and sd:         0.0602699091        0.2043434147 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        0.9518938642        0.9518938642       -3.5532970778
      55        1.2413099277        1.2413099277       -3.3751487333
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70643 E=     -121.6532701254 steps=   22 RMS= 0.45617E-02                               t=     4224.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70644 E=     -121.4948695671 steps=   85 RMS= 0.64395E-02                               t=     4224.1
guidesymcheck> mean and sd:         0.0602783008        0.2043836042 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        0.9522695698        0.9598839971       -3.6076518232
      55        1.2414712930        2.4827812207       -3.5865627379
guidesymcheck> suggest replacing atom       55 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70645 E=     -121.6530342835 steps=   24 RMS= 0.52269E-02                               t=     4224.1
guidesymcheck> suggest replacing atom       62 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70646 E=     -121.0473893341 steps=   57 RMS= 0.71152E-02                               t=     4224.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70647 E=    -120.220026955138     steps=   89 RMS= 0.76501E-02 Markov E=    -121.652990245708     t=     4224.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70648 E=    -120.708322826096     steps=  121 RMS= 0.65874E-02 Markov E=    -121.652990245708     t=     4224.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70649 E=    -121.659359214092     steps=  114 RMS= 0.76151E-02 Markov E=    -121.652990245708     t=     4224.4
guidesymopt> initial guidesym value for identity orientation=    -19.76205435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.43156909    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10365222     iterations=    15 aa     -2.72305       -0.494649         1.10802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10365222     iterations=    15 aa     0.175206       -0.761067       -0.315834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10365222     iterations=    17 aa     0.447140E-01   -0.790475       -0.637637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07121610     iterations=    13 aa     -1.48549       -0.172008         1.58803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81516473     iterations=    14 aa      2.41056         2.21893        0.232113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.47602731     iterations=     8 aa      1.89016         1.82923       -0.332669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60691590     iterations=     8 aa      1.74130        -1.06756        0.932003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83589828     iterations=     8 aa     -2.26027        -1.61945        -1.12310    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10365222     iterations=    13 aa     0.484635       -0.619724        0.514143    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.43156909     iterations=    31 aa      1.01861        0.123267        -1.22052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89571858     iterations=     6 aa    -0.471046         1.39499        -1.31865    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.43156909     iterations=    17 aa     0.885103        -2.33424         1.18064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90977894     iterations=     9 aa      1.81053         1.47302        -1.29184    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.43156909     iterations=     9 aa     -1.87939        -1.13933       -0.271189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01562809     iterations=     8 aa     0.492204         2.45334        0.931724    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16416246     iterations=     7 aa    -0.821689       -0.408115       -0.488623    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.43156909     iterations=    25 aa      1.04759        0.290056E-01    -1.38858    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.43156909     iterations=    17 aa     -2.36083        0.589726        -1.08187    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.43156909     iterations=    12 aa     -1.27344        -1.78282        0.186989    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.43156909     iterations=    20 aa     0.674572        0.678590        0.579913E-02
guidesymopt> BEST orientation guidesym value     -24.43156909     for aa     -1.273437109        -1.782821453        0.1869889556     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.6593592     RMS=    0.7615143020E-02
guidesymcheck> mean and sd:         0.0594183436        0.2013183560 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        0.9297319600        0.9297319600       -3.4510489780
      55        1.2157530881        1.2157530881       -3.3489455691
guidesymcheck> suggest replacing atom       55 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70650 E=     -121.6595667091 steps=   23 RMS= 0.75380E-02                               t=     4224.4
guidesymcheck> suggest replacing atom       62 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70651 E=     -121.0478701437 steps=   60 RMS= 0.77371E-02                               t=     4224.5
guidesymcheck> mean and sd:         0.0606723318        0.2075813412 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        0.9731655208        0.9837891198       -3.2977970654
      55        1.2525747722        2.4683278603       -3.2964372781
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70652 E=     -121.6601031989 steps=   23 RMS= 0.57463E-02                               t=     4224.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70653 E=     -121.4950645523 steps=   89 RMS= 0.44756E-02                               t=     4224.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70654 E=    -121.560411311154     steps=  138 RMS= 0.79369E-02 Markov E=    -121.659359214092     t=     4224.6
guidesymopt> initial guidesym value for identity orientation=    -19.65444422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.45800750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00367240     iterations=    13 aa     0.446318         2.37837       -0.533288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.49457381     iterations=    11 aa      1.10157       -0.632630         2.76851    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21551253     iterations=    32 aa     0.372265         2.48942         1.00908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21551253     iterations=     9 aa    -0.687827        0.936939        -2.42236    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59034590     iterations=    10 aa      2.16402         2.22033       -0.736367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77192206     iterations=     8 aa      1.42646        0.806388         2.25503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79399488     iterations=    13 aa     -1.75971        0.944760       -0.373588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78873745     iterations=    13 aa     0.456323         1.45242       -0.506190    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.45800750     iterations=    22 aa     0.534909        0.793430        0.361822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13238043     iterations=     7 aa    -0.733767        0.650109        0.164336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21551253     iterations=     8 aa      1.89093         1.27625        0.222770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02253602     iterations=    18 aa      1.73003         1.96877        -1.15453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00367240     iterations=    10 aa     0.474157       -0.640966        0.500295    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.45800750     iterations=    14 aa     -2.04749       -0.866423       -0.426103    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13238043     iterations=     6 aa      2.31461       -0.113538E-01    0.892871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02253602     iterations=    12 aa    -0.426162E-01     2.32356       -0.517398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13238043     iterations=     7 aa    -0.403124        0.911813       -0.624096    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.45800750     iterations=    10 aa      1.65334        -2.13206         1.37917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21551253     iterations=    23 aa     -3.23507         1.44605         1.18412    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.45800750     iterations=    13 aa     0.863576        0.433373       -0.583949    
guidesymopt> BEST orientation guidesym value     -23.45800750     for aa     0.5526502137        -2.369177802         1.066521196     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5604113     RMS=    0.7936863646E-02
guidesymcheck> mean and sd:         0.1421021582        0.3410885290 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.5618389931        1.5618389931       -3.1268872762
      54        1.8136095531        1.8136095531       -3.1031423943
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70655 E=     -121.6735612184 steps=   77 RMS= 0.36727E-02                               t=     4224.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70656 E=     -121.3288548032 steps=   51 RMS= 0.45248E-02                               t=     4224.7
guidesymcheck> mean and sd:         0.1588271336        0.4116545572 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.6527569859        3.4663665390       -2.7793840821
      13        2.4568142916        4.0186532847       -2.9243608610
guidesymcheck> suggest replacing atom       13 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70657 E=     -121.2897019484 steps=   51 RMS= 0.72044E-02                               t=     4224.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70658 E=     -121.4459711580 steps=   83 RMS= 0.62221E-02                               t=     4224.8
guidesymcheck> new minimum improves the energy from     -121.5604113     to     -121.6735612    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70659 E=    -121.673137101384     steps=   73 RMS= 0.69881E-02 Markov E=    -121.673561218445     t=     4224.9
guidesymopt> initial guidesym value for identity orientation=    -19.70921542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31263919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.65834184     iterations=     8 aa     -2.16323        -1.21758       -0.823377    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31263919     iterations=     9 aa      2.01530         1.72317         1.64427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70888357     iterations=     6 aa     -1.01009         2.46089       -0.870054    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02257594     iterations=     7 aa    -0.297581        -1.13575        -1.64022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05387231     iterations=     9 aa      1.66488         1.47724         1.60743    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88765162     iterations=     7 aa      1.10197        -1.88677         1.76434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98074453     iterations=     8 aa     -1.58132       -0.376558E-01   -0.282300E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88765162     iterations=    14 aa     0.167716         1.47572         1.09987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06139456     iterations=    19 aa     -2.56150       -0.376779        0.918919    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00124864     iterations=     8 aa     -1.28174       -0.679727        -2.18729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16600732     iterations=    10 aa     0.944117E-01   -0.794827       -0.505717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86974714     iterations=    10 aa     -1.42207        -1.27842        0.746834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98928781     iterations=    11 aa      1.91204       -0.551116        -2.38384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13092286     iterations=    14 aa    -0.356503       -0.938596         1.16884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06139456     iterations=     6 aa     -2.08313         1.16679        0.362296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85677419     iterations=    13 aa    -0.363886        -2.35791       -0.610716    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.06444432     iterations=    20 aa     -1.85014        -1.18329       -0.241607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31263919     iterations=     8 aa    -0.472256         1.02126       -0.527022    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98891242     iterations=    12 aa    -0.199971        -1.10988        -2.32080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94237559     iterations=     8 aa    -0.275926        -2.78629       -0.324160    
guidesymopt> BEST orientation guidesym value     -23.06444432     for aa     -1.850141609        -1.183291288       -0.2416066375     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6731371     RMS=    0.6988065654E-02
guidesymcheck> mean and sd:         0.1802294521        0.3902452881 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.6212837145        1.6212837145       -3.7043709617
      58        1.8865522364        1.8865522364       -3.4559352623
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70660 E=     -121.5806974684 steps=   49 RMS= 0.77684E-02                               t=     4224.9
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70661 E=     -121.6729139513 steps=   40 RMS= 0.66733E-02                               t=     4224.9
guidesymcheck> mean and sd:         0.1690322046        0.3450353529 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.3161975776        1.3588311448       -3.6095703994
      23        1.4357708616        3.0570545762       -3.7182900393
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70662 E=     -121.5246519842 steps=   65 RMS= 0.66055E-02                               t=     4225.0
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70663 E=     -121.0056039596 steps=   45 RMS= 0.55004E-02                               t=     4225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70664 E=    -120.957201785624     steps=   82 RMS= 0.55591E-02 Markov E=    -121.673137101384     t=     4225.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70665 E=    -121.673043963849     steps=   67 RMS= 0.71473E-02 Markov E=    -121.673137101384     t=     4225.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70666 E=    -121.861440973916     steps=   92 RMS= 0.71151E-02 Markov E=    -121.673043963849     t=     4225.1
guidesymopt> initial guidesym value for identity orientation=    -19.72474441    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.29560472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06655513     iterations=    16 aa     0.360623        -2.00596         1.34978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.29560472     iterations=    15 aa     -1.34453        -1.73304        0.153095    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02562785     iterations=    13 aa     -1.23063         1.25877        -1.26516    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13084537     iterations=     9 aa      1.87282        0.647033E-01    0.751771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02562785     iterations=    13 aa    -0.631155        -1.85001         1.77093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78963546     iterations=     9 aa     -1.01408        -1.03557       -0.627297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90839518     iterations=    16 aa    -0.210682       -0.470416         1.51339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06655513     iterations=     8 aa    -0.214435         1.51755         1.57391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92616748     iterations=    13 aa     0.131807       -0.631310E-01     2.19239    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34464771     iterations=    14 aa      2.18658       -0.198868        0.816829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34464771     iterations=    10 aa      2.07350         1.55694         1.49882    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.29560472     iterations=    25 aa     -1.51019        0.841646         3.21512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02562785     iterations=    14 aa     0.393505E-01    -2.23477         2.16831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02087943     iterations=     6 aa      1.50607       -0.317006E-01     2.38617    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.29560472     iterations=    18 aa     0.459728        0.849314        0.552408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76055228     iterations=     9 aa      2.25322       -0.183183        0.302619E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.29560472     iterations=    11 aa      1.08156       -0.176071        -1.71162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76285215     iterations=     9 aa     0.421988       -0.184279        0.539531    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16115098     iterations=    12 aa     -1.09904        0.316737        -1.73281    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02562785     iterations=     8 aa    -0.113287         2.23873        -2.17483    
guidesymopt> BEST orientation guidesym value     -23.29560472     for aa     -1.344532647        -1.733043843        0.1530953312     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8614410     RMS=    0.7115106028E-02
guidesymcheck> mean and sd:         0.1767188744        0.4076945860 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.5224930713        2.5224930713       -3.4703710382
guidesymcheck> mean and sd:         0.1815148918        0.4585351898 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        3.1653045674        3.8774138055       -3.5302443495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70667 E=    -119.574839899033     steps=  125 RMS= 0.69717E-02 Markov E=    -121.861440973916     t=     4225.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70668 E=    -121.865000809914     steps=   85 RMS= 0.60524E-02 Markov E=    -121.861440973916     t=     4225.3
guidesymopt> initial guidesym value for identity orientation=    -19.75111558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34348658    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17640401     iterations=    14 aa     -2.13658        0.798925        0.627383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25549189     iterations=    13 aa    -0.591314         1.06565        -2.62086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14831746     iterations=    10 aa     -1.40190       -0.286661         1.17471    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.27713364     iterations=    10 aa      1.05442       -0.223798E-01    -1.45584    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34954427     iterations=     7 aa      2.27265        0.609313         1.18270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04914950     iterations=    10 aa    -0.808764        -1.39050        -2.11072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34954427     iterations=     6 aa    -0.416112        -2.27509        -1.10555    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.27713364     iterations=    12 aa     -2.33947        0.811073        -1.14445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13911202     iterations=     8 aa     0.620546         1.16568         1.30436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11526606     iterations=    28 aa    -0.738541       -0.426356       -0.394847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17640401     iterations=     7 aa    -0.544791        -1.01409        -2.06101    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.27713364     iterations=    19 aa     -1.61412        -1.47683       -0.363413E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86992064     iterations=    19 aa    -0.792525        -1.51343       -0.301998    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.27713364     iterations=    15 aa     -1.38520        -1.69682        0.127664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91110551     iterations=    18 aa    -0.808911        -1.74255       -0.677706    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.27713364     iterations=     9 aa    -0.854291        -2.05378        0.451335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14831746     iterations=     8 aa      1.63037       -0.788034        0.690435E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02575990     iterations=     8 aa     -1.24359         1.67689        0.587919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34348658     iterations=    13 aa      2.19271        0.639009         1.21742    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61456384     iterations=     9 aa     0.814750       -0.356801         2.61289    
guidesymopt> BEST orientation guidesym value     -23.27713364     for aa     -1.614123568        -1.476827844       -0.3634131876E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8650008     RMS=    0.6052377023E-02
guidesymcheck> mean and sd:         0.1736564577        0.3896201103 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4164360369        2.4164360369       -3.4632700222
guidesymcheck> mean and sd:         0.1821068752        0.4522099216 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        3.1228272657        3.8620033868       -3.5230303760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70669 E=    -120.590308287326     steps=  116 RMS= 0.79959E-02 Markov E=    -121.865000809914     t=     4225.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70670 E=    -120.662637946470     steps=   86 RMS= 0.77526E-02 Markov E=    -121.865000809914     t=     4225.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70671 E=    -120.918327786906     steps=   69 RMS= 0.65328E-02 Markov E=    -121.865000809914     t=     4225.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70672 E=    -120.161567132249     steps=   90 RMS= 0.64706E-02 Markov E=    -121.865000809914     t=     4225.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70673 E=    -121.864631682663     steps=   69 RMS= 0.67194E-02 Markov E=    -121.865000809914     t=     4225.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70674 E=    -121.673544270758     steps=   66 RMS= 0.43950E-02 Markov E=    -121.864631682663     t=     4225.6
guidesymopt> initial guidesym value for identity orientation=    -19.78700010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.44966579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00109318     iterations=    20 aa     0.667271        -1.77001        0.957270    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83915574     iterations=     8 aa    -0.106838        -1.64010        -2.46780    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75512331     iterations=    14 aa    -0.256172         1.73986        0.783664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22443773     iterations=    16 aa    -0.938322        0.577601        -2.02619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34421915     iterations=     9 aa     -1.27134         2.00634        0.215370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33890369     iterations=    41 aa     -1.26351       -0.442292         2.03201    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98982952     iterations=    10 aa     -1.11207        -1.34456         1.31133    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22443773     iterations=    22 aa      2.16610        0.623711       -0.292871    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09751199     iterations=    10 aa     -2.23273        -1.52957         1.45345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06733232     iterations=    11 aa     -1.87157         1.12776         1.00918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07018337     iterations=    13 aa    -0.456278       -0.922451        -2.30469    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33890369     iterations=    12 aa    -0.983811E-01     1.15788        -1.19602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90492509     iterations=    10 aa     -1.12019        0.854542         1.45285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34421915     iterations=    37 aa    -0.356729       -0.777959        -1.45778    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.44966579     iterations=    12 aa     -1.44991        -1.63433        0.733619E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76090948     iterations=    10 aa     0.507497         1.80628         1.49319    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98982952     iterations=    26 aa     -1.40653        0.860903       -0.886623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07018337     iterations=     9 aa      1.52965         2.29292        -1.13710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98982952     iterations=    12 aa    -0.767879        -1.71689         1.68892    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.44966579     iterations=     7 aa     0.823806        0.504090       -0.426390    
guidesymopt> BEST orientation guidesym value     -23.44966579     for aa     -1.694060764        -1.381457887       -0.1091148989     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6735443     RMS=    0.4394974113E-02
guidesymcheck> mean and sd:         0.1136501868        0.2302830553 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        0.9126489457        0.9126489457       -3.2815739548
      22        1.0191654394        1.0191654394       -3.6103571261
guidesymcheck> suggest replacing atom       22 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70675 E=     -120.8400401580 steps=   55 RMS= 0.76872E-02                               t=     4225.7
guidesymcheck> suggest replacing atom        7 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70676 E=     -121.7135360008 steps=   99 RMS= 0.65132E-02                               t=     4225.8
guidesymcheck> mean and sd:         0.1208418392        0.2542455964 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.9825859184        2.0017513578       -3.5262569065
      13        0.9943359661        1.0867032521       -2.8095750980
      55        1.1357849367        1.2099616745       -3.5656322172
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70677 E=     -120.7482162212 steps=   56 RMS= 0.68691E-02                               t=     4225.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70678 E=     -121.6731631602 steps=   27 RMS= 0.59389E-02                               t=     4225.8
guidesymcheck> new minimum improves the energy from     -121.6735443     to     -121.7135360    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70679 E=    -119.643122715198     steps=   89 RMS= 0.70112E-02 Markov E=    -121.713536000801     t=     4225.9
guidesymopt> initial guidesym value for identity orientation=    -20.01871051    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53562606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92335510     iterations=    15 aa      1.47097       -0.444115       -0.609456    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29871173     iterations=    15 aa     -2.38879       -0.263476         1.06966    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82500708     iterations=    13 aa     0.362913       -0.253438        0.288389    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.53562606     iterations=     8 aa    -0.314908        0.980929       -0.945339    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31577869     iterations=    11 aa    -0.207433        -2.15128        -1.16977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87771736     iterations=     9 aa    -0.159292        -1.64178       -0.189196    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.37329589     iterations=    14 aa     0.614389        0.720416        0.150745    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.37329589     iterations=    17 aa      1.09414       -0.418842        -2.08885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23746385     iterations=     9 aa      1.81012        0.734788         1.21062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87675299     iterations=     6 aa     0.542695         1.62494        0.851989E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27991830     iterations=     6 aa    -0.674006        0.920504        -2.44471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10038009     iterations=     9 aa      1.07674         1.89688        0.406984    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81042955     iterations=    10 aa     -1.37849       -0.108172        -1.24087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05011013     iterations=    16 aa     0.565746         3.10458       -0.567685E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87663542     iterations=     8 aa    -0.288419         2.38625        -1.51581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29871173     iterations=     8 aa     0.790649       -0.584078        0.466328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29871173     iterations=    12 aa      1.06179       -0.126399         1.40917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64070844     iterations=    19 aa    -0.738350        -1.34063        -1.13204    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.37329589     iterations=     7 aa     0.401249        0.877795        0.662637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29871173     iterations=    12 aa     0.437141       -0.877617       -0.402197    
guidesymopt> BEST orientation guidesym value     -23.37329589     for aa     0.6143889681        0.7204155372        0.1507454889     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7135360     RMS=    0.7011173030E-02
guidesymcheck> mean and sd:         0.1907045691        0.4996773754 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        2.0554274977        2.0554274977       -3.2622241234
      58        2.9885863610        2.9885863610       -3.0735986130
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70680 E=     -121.5475434158 steps=   87 RMS= 0.46933E-02                               t=     4225.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70681 E=     -121.7169348616 steps=   58 RMS= 0.52191E-02                               t=     4226.0
guidesymcheck> mean and sd:         0.1873857578        0.4852469737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        3.1953064726        5.2507339702       -3.2567518999
guidesymcheck> new minimum improves the energy from     -121.7135360     to     -121.7169349    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70682 E=    -120.199635564494     steps=   66 RMS= 0.52992E-02 Markov E=    -121.716934861636     t=     4226.0
guidesymopt> initial guidesym value for identity orientation=    -20.01748272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.40432423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55149362     iterations=    12 aa    -0.834423        -2.33808        -1.23121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91962230     iterations=    11 aa     -1.59655        0.471739       -0.577691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55149362     iterations=     5 aa    -0.564108        -2.35580        -1.13992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04486327     iterations=    19 aa     0.196577E-01    0.335667E-01     1.49154    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09966170     iterations=     8 aa    -0.665560        -1.04244        -1.33087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55149362     iterations=    15 aa    -0.918693        0.405309        0.598266    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80813705     iterations=     8 aa     -1.25671        0.939667       -0.957500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.70017397     iterations=    10 aa    -0.565779       -0.881453         1.97512    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78985685     iterations=     9 aa     0.699681         1.70360        0.169749    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.40432423     iterations=    13 aa     -1.26485        -1.80451        0.199607    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.40432423     iterations=    15 aa    -0.436316        -2.23533        0.654194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28777437     iterations=    18 aa     0.915889E-01    -1.02488        -1.08415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27666462     iterations=     9 aa      2.05100         1.02161        0.743144E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04486327     iterations=    17 aa     0.187989E-01    0.344044E-01     1.55094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27666462     iterations=     7 aa    -0.674953         2.67467         1.23789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28777437     iterations=    10 aa    -0.126835        -1.06998        -1.45832    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55149362     iterations=    13 aa     0.570168         1.15951        -2.30370    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.40432423     iterations=     6 aa      1.57985        -2.16660         1.35497    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.40432423     iterations=    25 aa     -2.26791         1.25018        -1.27005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70017397     iterations=    16 aa     0.517575E-01     1.30188        -2.80406    
guidesymopt> BEST orientation guidesym value     -23.40432423     for aa    -0.4363157442        -2.235326813        0.6541938968     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7169349     RMS=    0.5299161674E-02
guidesymcheck> mean and sd:         0.1824044404        0.4735246747 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        3.1051024331        3.1051024331       -3.2567518999
guidesymcheck> mean and sd:         0.1891148282        0.4948632735 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.9604058597        5.0655082928       -3.2567518999
      58        2.9522540881        4.2269426272       -3.0460591647
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70683 E=     -121.5474320414 steps=   90 RMS= 0.68587E-02                               t=     4226.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70684 E=     -121.7163676104 steps=   52 RMS= 0.78862E-02                               t=     4226.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70685 E=    -120.993963300540     steps=   64 RMS= 0.69878E-02 Markov E=    -121.716934861636     t=     4226.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70686 E=    -121.049178450153     steps=   97 RMS= 0.56362E-02 Markov E=    -121.716934861636     t=     4226.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70687 E=    -121.371942312746     steps=   62 RMS= 0.64182E-02 Markov E=    -121.716934861636     t=     4226.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70688 E=    -121.504218143470     steps=   63 RMS= 0.59725E-02 Markov E=    -121.716934861636     t=     4226.3
guidesymopt> initial guidesym value for identity orientation=    -19.78277438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16317454    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16317454     iterations=     7 aa    -0.882249        -1.66427        0.455657    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41258599     iterations=    15 aa    -0.526246        0.856975       -0.557422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20077998     iterations=    13 aa    -0.286823       -0.876393        0.877880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83877488     iterations=    11 aa      1.59621        -1.27236         1.05138    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72473542     iterations=    10 aa      2.72206       -0.980197        0.415088    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41258599     iterations=    14 aa      1.98692       -0.874703        0.348024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78758890     iterations=    15 aa     -1.41888        -2.30609        0.799519E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69346473     iterations=    12 aa      1.26434        -1.08896         1.15315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83075008     iterations=     8 aa      1.44640       -0.225910         2.15818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07771137     iterations=     8 aa    -0.956662         1.05015       -0.604540    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.41258599     iterations=    20 aa    -0.908010        -1.30844         2.92834    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.41258599     iterations=    14 aa     0.374777E-01     1.12284        -1.61270    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41258599     iterations=    13 aa    -0.920945        0.403595        0.554443    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41258599     iterations=    10 aa      2.13404       -0.537297        0.537864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30060653     iterations=    22 aa    -0.861588        -2.13742        -1.44979    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20077998     iterations=    15 aa     0.529173        -1.02992         2.31276    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76114226     iterations=     8 aa    -0.124431       -0.762223       -0.828473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33100997     iterations=    15 aa    -0.701903        0.936910        -2.36707    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.41258599     iterations=    16 aa    -0.604881        0.793385       -0.373224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86888722     iterations=     7 aa     0.225321        -1.96029        -2.27466    
guidesymopt> BEST orientation guidesym value     -20.41258599     for aa    -0.5262464948        0.8569749434       -0.5574218200     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5042181     RMS=    0.5972545713E-02
guidesymcheck> mean and sd:         0.4928606102        0.3493359843 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4771287871        0.3181490605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70689 E=    -120.811074052705     steps=   78 RMS= 0.68464E-02 Markov E=    -121.504218143470     t=     4226.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70690 E=    -120.068754332869     steps=   87 RMS= 0.61464E-02 Markov E=    -121.504218143470     t=     4226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70691 E=    -120.662785249869     steps=  107 RMS= 0.68557E-02 Markov E=    -121.504218143470     t=     4226.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70692 E=    -121.501493221411     steps=  102 RMS= 0.68435E-02 Markov E=    -121.504218143470     t=     4226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70693 E=    -119.622197355313     steps=   93 RMS= 0.74830E-02 Markov E=    -121.501493221411     t=     4226.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70694 E=    -120.248173670003     steps=   92 RMS= 0.68863E-02 Markov E=    -121.501493221411     t=     4226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70695 E=    -119.963973431199     steps=   89 RMS= 0.79217E-02 Markov E=    -121.501493221411     t=     4226.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70696 E=    -121.309433602908     steps=  103 RMS= 0.76117E-02 Markov E=    -121.501493221411     t=     4226.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70697 E=    -119.997910602358     steps=  110 RMS= 0.79041E-02 Markov E=    -121.501493221411     t=     4226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70698 E=    -121.044487033542     steps=  103 RMS= 0.77328E-02 Markov E=    -121.501493221411     t=     4226.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70699 E=    -121.500652534374     steps=   58 RMS= 0.75644E-02 Markov E=    -121.501493221411     t=     4227.0
guidesymopt> initial guidesym value for identity orientation=    -19.85818349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.46072261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09165547     iterations=    14 aa    -0.722289         1.80779        0.386952    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88491114     iterations=    14 aa     0.505286         1.77697         1.97749    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.46072261     iterations=    11 aa      1.10135       -0.318776        -1.95629    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.46072261     iterations=    18 aa      1.74612        -2.08266         1.39437    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79542150     iterations=    11 aa     0.663116         1.13979        -1.06626    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23669587     iterations=     8 aa     0.517754         2.36418        -1.04634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58973340     iterations=    11 aa    -0.774039       -0.113386         2.20962    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.46072261     iterations=    11 aa     -1.81006         2.25442        -1.47997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24313437     iterations=    15 aa     -1.07557        0.506301        0.667316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95273836     iterations=    14 aa    -0.113288E-01    0.740737E-01   -0.722416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23669587     iterations=    19 aa     0.970191       -0.237809         1.01520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66827777     iterations=    10 aa      1.84399       -0.102439E-01   -0.509378    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20308769     iterations=    17 aa      1.62138         1.17173        -2.62584    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.46072261     iterations=    17 aa      1.07839       -0.762198        -2.52844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88491114     iterations=     9 aa    -0.232791E-01     2.08819         2.33550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46371248     iterations=    13 aa      2.20545       -0.389841        0.614794    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58973340     iterations=    11 aa      2.74126        0.346318        0.807964    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.46072261     iterations=    22 aa     0.115965         1.01389         1.22050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66827777     iterations=    13 aa    -0.753484        -1.19574         1.09807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88491114     iterations=     7 aa     -1.47006       -0.955885        0.832346    
guidesymopt> BEST orientation guidesym value     -23.46072261     for aa     -1.810062134         2.254421761        -1.479974480     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5006525     RMS=    0.7564375732E-02
guidesymcheck> mean and sd:         0.1079549305        0.2392506580 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      54        0.8463444434        0.8463444434       -2.7011710307
      22        0.9109311034        0.9109311034       -3.5864101325
       6        0.9403641305        0.9403641305       -3.4447362147
      23        1.0232677315        1.0232677315       -3.3968216872
guidesymcheck> suggest replacing atom       23 with missing image for atom       54
guidesymcheck> suggest replacing atom        6 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70700 E=     -120.3815261596 steps=  111 RMS= 0.59303E-02                               t=     4227.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       23
guidesymcheck> suggest replacing atom       22 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70701 E=     -121.6455255477 steps=   75 RMS= 0.50015E-02                               t=     4227.1
guidesymcheck> mean and sd:         0.1161017539        0.2707062119 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.0443936051        1.8907380485       -3.4279214176
      22        1.3606074393        2.2715385427       -3.5027798390
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70702 E=     -121.5535251161 steps=   99 RMS= 0.55985E-02                               t=     4227.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70703 E=     -121.4052427897 steps=   89 RMS= 0.50215E-02                               t=     4227.2
guidesymcheck> new minimum improves the energy from     -121.5006525     to     -121.6455255    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70704 E=    -121.002836458310     steps=   79 RMS= 0.72173E-02 Markov E=    -121.645525547674     t=     4227.2
guidesymopt> initial guidesym value for identity orientation=    -19.93692914    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.28474699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89812677     iterations=     8 aa     -1.71532        0.157437         2.29727    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08502598     iterations=    18 aa      1.98436        -2.09081       -0.590326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97392972     iterations=    15 aa    -0.217496E-01    0.544706E-01    0.995601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21941068     iterations=    12 aa     -2.48560        0.236893        0.900062    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.28474699     iterations=     8 aa      1.05001        0.190429E-01    -1.40170    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.28474699     iterations=    23 aa     0.845877        -2.34044         1.17018    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08502598     iterations=     8 aa    -0.242152        0.625764        -2.92512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89812677     iterations=     8 aa      1.25996        0.832856        -1.78587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76440194     iterations=    15 aa     -2.06890       -0.136851        0.478714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33170345     iterations=    13 aa     -2.24572        0.463033        0.771638    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32621552     iterations=    10 aa      1.61935         1.52907       -0.223525E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50760854     iterations=    22 aa    -0.754913        -2.34411        -1.19401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16105805     iterations=    15 aa     0.441403       -0.621404        0.415903    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84145552     iterations=    11 aa    -0.392891        -1.63850         1.61553    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08502598     iterations=     7 aa      2.44396         1.13523        0.846259E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31701374     iterations=    15 aa     -1.66630        -1.14027        0.261042    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50760854     iterations=     8 aa     -1.11941       -0.297232         1.83139    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24091723     iterations=    23 aa      2.31876       -0.548519       -0.729210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24544863     iterations=     8 aa    -0.899387        0.292457E-01   -0.708399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03493899     iterations=    11 aa      1.39422       -0.937784       -0.345983    
guidesymopt> BEST orientation guidesym value     -24.28474699     for aa      1.050013230        0.1904290335E-01    -1.401696393     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6455255     RMS=    0.7217328923E-02
guidesymcheck> mean and sd:         0.0578892523        0.1811898429 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        0.8438833401        0.8438833401       -3.5025223968
      22        1.0751281660        1.0751281660       -3.5027798390
guidesymcheck> suggest replacing atom       22 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70705 E=     -121.6456703975 steps=   33 RMS= 0.55455E-02                               t=     4227.3
guidesymcheck> suggest replacing atom        7 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70706 E=     -120.6752516534 steps=  107 RMS= 0.73539E-02                               t=     4227.4
guidesymcheck> mean and sd:         0.0603146980        0.1960450557 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        0.9058051034        0.9209608076       -2.9542309097
      22        1.2158897629        2.2910179289       -3.7348327191
guidesymcheck> suggest replacing atom       22 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70707 E=     -121.6452975770 steps=   35 RMS= 0.56320E-02                               t=     4227.4
guidesymcheck> suggest replacing atom        6 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70708 E=     -120.7193040591 steps=   67 RMS= 0.75026E-02                               t=     4227.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70709 E=    -120.751845509324     steps=  186 RMS= 0.76371E-02 Markov E=    -121.645525547674     t=     4227.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70710 E=    -121.645316746589     steps=   58 RMS= 0.77236E-02 Markov E=    -121.645525547674     t=     4227.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70711 E=    -119.568341833645     steps=   79 RMS= 0.76941E-02 Markov E=    -121.645316746589     t=     4227.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70712 E=    -120.854394010527     steps=   50 RMS= 0.68917E-02 Markov E=    -121.645316746589     t=     4227.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70713 E=    -121.432114193052     steps=   59 RMS= 0.50080E-02 Markov E=    -121.645316746589     t=     4227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70714 E=    -120.810559070117     steps=   72 RMS= 0.53752E-02 Markov E=    -121.645316746589     t=     4227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70715 E=    -121.645189992133     steps=   59 RMS= 0.66387E-02 Markov E=    -121.645316746589     t=     4227.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70716 E=    -120.067585476840     steps=  144 RMS= 0.74067E-02 Markov E=    -121.645189992133     t=     4227.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70717 E=    -121.645238925895     steps=   51 RMS= 0.66426E-02 Markov E=    -121.645189992133     t=     4227.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70718 E=    -121.173870098832     steps=   99 RMS= 0.43515E-02 Markov E=    -121.645238925895     t=     4227.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70719 E=    -121.644687793861     steps=   56 RMS= 0.68115E-02 Markov E=    -121.645238925895     t=     4227.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70720 E=    -121.567447315461     steps=   92 RMS= 0.60621E-02 Markov E=    -121.644687793861     t=     4228.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70721 E=    -121.481252297580     steps=   91 RMS= 0.63029E-02 Markov E=    -121.644687793861     t=     4228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70722 E=    -120.220915444776     steps=   56 RMS= 0.62286E-02 Markov E=    -121.644687793861     t=     4228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70723 E=    -120.980157734656     steps=   61 RMS= 0.57180E-02 Markov E=    -121.644687793861     t=     4228.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70724 E=    -120.692368266400     steps=   60 RMS= 0.61188E-02 Markov E=    -121.644687793861     t=     4228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70725 E=    -121.645237716850     steps=   54 RMS= 0.56899E-02 Markov E=    -121.644687793861     t=     4228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70726 E=    -121.115902882647     steps=   52 RMS= 0.50000E-02 Markov E=    -121.645237716850     t=     4228.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70727 E=    -121.644697994606     steps=   70 RMS= 0.65663E-02 Markov E=    -121.645237716850     t=     4228.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70728 E=    -120.677748664685     steps=   68 RMS= 0.64344E-02 Markov E=    -121.644697994606     t=     4228.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70729 E=    -118.440568322391     steps=   71 RMS= 0.57138E-02 Markov E=    -121.644697994606     t=     4228.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70730 E=    -120.753470091211     steps=   90 RMS= 0.71031E-02 Markov E=    -121.644697994606     t=     4228.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70731 E=    -120.339814997701     steps=   86 RMS= 0.71865E-02 Markov E=    -121.644697994606     t=     4228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70732 E=    -121.171277572806     steps=   77 RMS= 0.73887E-02 Markov E=    -121.644697994606     t=     4228.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70733 E=    -120.762940474624     steps=  125 RMS= 0.74101E-02 Markov E=    -121.644697994606     t=     4228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70734 E=    -121.644977595847     steps=   66 RMS= 0.70264E-02 Markov E=    -121.644697994606     t=     4228.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70735 E=    -119.072811789485     steps=   72 RMS= 0.68494E-02 Markov E=    -121.644977595847     t=     4228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70736 E=    -121.262870119189     steps=   67 RMS= 0.72015E-02 Markov E=    -121.644977595847     t=     4228.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70737 E=    -120.559685777021     steps=   97 RMS= 0.59516E-02 Markov E=    -121.644977595847     t=     4228.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70738 E=    -121.360744016745     steps=   55 RMS= 0.48966E-02 Markov E=    -121.644977595847     t=     4228.8
guidesymopt> initial guidesym value for identity orientation=    -20.05845453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.16585655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06291487     iterations=    14 aa    -0.196686        -2.13982         2.19403    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.16585655     iterations=    13 aa    -0.850677E-01    -2.30340        0.815707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42697071     iterations=    15 aa     -1.81635         1.21117        0.236739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58471413     iterations=    11 aa      2.12330        0.843394       -0.443862    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.16585655     iterations=    10 aa      1.45787        -2.18827         1.34705    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58471413     iterations=    20 aa    -0.346476       -0.849249        0.724097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99042548     iterations=    13 aa     0.975145        0.823813         1.82691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75232190     iterations=     9 aa     0.426087         1.15402        -2.14445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21894654     iterations=     9 aa    -0.229453         1.87959        0.158365E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97376916     iterations=    11 aa     0.261274         2.06367         1.57970    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.16585655     iterations=    14 aa     0.849877E-01     1.03756         1.27967    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75232190     iterations=    11 aa     0.573055         1.15268        -2.32768    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08701469     iterations=     9 aa    -0.255658        -1.86216       -0.298264    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58471413     iterations=    11 aa      1.05155         2.00631        0.314770    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58471413     iterations=    12 aa      2.37117        0.102789       -0.778030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75232190     iterations=    22 aa    -0.930056        0.364046        0.664114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75232190     iterations=    15 aa     -1.08754       -0.109527         1.52225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51296622     iterations=    12 aa    -0.731792       -0.435959        0.424003E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.16585655     iterations=    19 aa      1.11557       -0.350258        -1.98717    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.16585655     iterations=    13 aa      1.07235       -0.329434E-01    -1.50176    
guidesymopt> BEST orientation guidesym value     -24.16585655     for aa      1.115566840       -0.3502577119        -1.987173063     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3607440     RMS=    0.4896572688E-02
guidesymcheck> mean and sd:         0.0981765215        0.2793567382 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.0497239547        1.0497239547       -3.5710425492
      26        1.1215452290        1.1215452290       -3.3677267589
      11        1.4492565878        1.4492565878       -2.8934811440
guidesymcheck> suggest replacing atom       11 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70739 E=     -121.4619982216 steps=   59 RMS= 0.65590E-02                               t=     4228.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70740 E=     -121.2488889879 steps=   87 RMS= 0.65667E-02                               t=     4228.9
guidesymcheck> mean and sd:         0.0998164256        0.2878218924 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.1503052383        2.2000291930       -3.0800214212
      15        1.2892677660        1.3112188721       -2.5583771755
      11        1.3960348570        2.8452914447       -2.5059486235
guidesymcheck> suggest replacing atom       11 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70741 E=     -121.3784508374 steps=   69 RMS= 0.75044E-02                               t=     4229.0
guidesymcheck> suggest replacing atom       22 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70742 E=     -121.2666688714 steps=   79 RMS= 0.73827E-02                               t=     4229.0
guidesymcheck> new minimum improves the energy from     -121.3607440     to     -121.4619982    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70743 E=    -121.570329424594     steps=   71 RMS= 0.78569E-02 Markov E=    -121.461998221626     t=     4229.0
guidesymopt> initial guidesym value for identity orientation=    -19.88539305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.01299263    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26367594     iterations=    11 aa     -1.31132         2.29309         1.23301    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.01299263     iterations=    14 aa     0.828328        -2.34466         1.15528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36096953     iterations=    22 aa    -0.485199         2.16713       -0.589417    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36096953     iterations=    11 aa     0.501256         2.31847        -1.03388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36096953     iterations=    11 aa     -1.85009        -2.21935         1.53130    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36096953     iterations=    10 aa     -1.01791         1.92046       -0.289937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36096953     iterations=    13 aa    -0.274261         2.22981       -0.695391    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.01299263     iterations=    14 aa    -0.158960        -2.30110        0.778758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36096953     iterations=    11 aa     0.894032       -0.453973        0.662988    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.01299263     iterations=    10 aa     -1.34758        -1.73011        0.136876    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.01299263     iterations=    16 aa     0.958918        0.260528       -0.961827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40935193     iterations=     9 aa     -1.07855       -0.718074         2.36934    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.01299263     iterations=    14 aa    -0.395840        -2.23928        0.669738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88956648     iterations=    12 aa     0.998416        -1.46723        -1.57718    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90135852     iterations=    11 aa      2.31360        -1.53447       -0.550634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26367594     iterations=    29 aa     0.962225         2.05431        0.376659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83655938     iterations=     9 aa    -0.508172        0.454747        0.579582    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.01299263     iterations=    17 aa    -0.778371         1.07018         2.53484    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65502308     iterations=     7 aa    -0.803068       -0.734936         1.48847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26367594     iterations=    18 aa     0.181622         2.34831        0.743384    
guidesymopt> BEST orientation guidesym value     -24.01299263     for aa     0.9589183119        0.2605284104       -0.9618271717     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5703294     RMS=    0.7856949958E-02
guidesymcheck> mean and sd:         0.0880334437        0.2595351696 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        0.9761931394        0.9761931394       -2.9735309816
      11        1.0446196714        1.0446196714       -3.5478782111
      15        1.2440645190        1.2440645190       -3.1483302010
guidesymcheck> suggest replacing atom       15 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70744 E=     -120.7569388831 steps=   45 RMS= 0.78552E-02                               t=     4229.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70745 E=     -120.5112695575 steps=   72 RMS= 0.66340E-02                               t=     4229.2
guidesymcheck> mean and sd:         0.0834270199        0.2432117094 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       7        0.9559201117        1.9321132511       -2.7256967248
      22        1.0297738750        1.0362997807       -3.6764789194
      26        1.1259090678        1.9897451924       -3.3576830449
guidesymcheck> suggest replacing atom       26 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70746 E=     -120.8663785552 steps=   66 RMS= 0.79102E-02                               t=     4229.2
guidesymcheck> suggest replacing atom        7 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70747 E=     -121.3007819341 steps=   93 RMS= 0.79528E-02                               t=     4229.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70748 E=    -119.464034855734     steps=   91 RMS= 0.78034E-02 Markov E=    -121.570329424594     t=     4229.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70749 E=    -120.990893827588     steps=  172 RMS= 0.77654E-02 Markov E=    -121.570329424594     t=     4229.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70750 E=    -119.846231863626     steps=  149 RMS= 0.57635E-02 Markov E=    -121.570329424594     t=     4229.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70751 E=    -119.787707783734     steps=  104 RMS= 0.72000E-02 Markov E=    -121.570329424594     t=     4229.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70752 E=    -120.169627612414     steps=  125 RMS= 0.73391E-02 Markov E=    -121.570329424594     t=     4229.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70753 E=    -120.338132972442     steps=   75 RMS= 0.64934E-02 Markov E=    -121.570329424594     t=     4229.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70754 E=    -121.243390059800     steps=  104 RMS= 0.65531E-02 Markov E=    -121.570329424594     t=     4229.7
guidesymopt> initial guidesym value for identity orientation=    -20.01150189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.79948203    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.79948203     iterations=     8 aa     0.293294E-01     1.04563         1.36436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27163822     iterations=    11 aa      1.78299         1.41213        0.185875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22390473     iterations=    15 aa     -1.25226        0.677477E-01     1.50011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30766565     iterations=    13 aa     -1.50582         1.80551        0.166566E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53939690     iterations=    10 aa     -1.40299         1.14352       -0.349330    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.79948203     iterations=    18 aa     0.960051        -1.25495        -3.00990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91774954     iterations=     9 aa     0.319435        -1.35414        0.761148E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27163822     iterations=    13 aa      1.89104        -1.83686        -1.17418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19443873     iterations=    13 aa     0.887160       -0.426562        0.652846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65989522     iterations=    17 aa    -0.160827         2.15054         1.69843    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27163822     iterations=     7 aa    -0.932041         2.57598         1.26576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05222989     iterations=    11 aa      1.71541        0.159093E-01    0.150274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19443873     iterations=    12 aa    -0.740155E-03    -1.05984        -1.40601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70733203     iterations=    11 aa     0.516290E-01     1.78811         2.78854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00353304     iterations=    18 aa     -2.98785         1.53059        0.429844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06512978     iterations=    12 aa     -1.05449        -1.11885         2.66101    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.79948203     iterations=    16 aa     0.574015        -2.35404         1.06682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08226552     iterations=     8 aa      3.06669       -0.158724E-01    0.244394E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78126413     iterations=     7 aa     -2.58655        -1.38524       -0.712505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21543838     iterations=    12 aa      2.14855         1.02999        -1.50269    
guidesymopt> BEST orientation guidesym value     -23.79948203     for aa     -2.276143234       -0.2599118162       -0.7525922834     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2433901     RMS=    0.6553136775E-02
guidesymcheck> mean and sd:         0.0875658577        0.2098621862 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        0.8768474856        0.8768474856       -3.1536521947
      58        1.2973291726        1.2973291726       -3.4653802852
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70755 E=     -121.2434104903 steps=   30 RMS= 0.66590E-02                               t=     4229.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70756 E=     -120.8182531992 steps=   68 RMS= 0.65668E-02                               t=     4229.8
guidesymcheck> mean and sd:         0.0898811726        0.2213912350 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      13        0.7867484420        0.8088133723       -2.3673894389
      58        1.4566860352        2.7540152079       -3.6564546212
guidesymcheck> suggest replacing atom       58 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70757 E=     -121.2435539521 steps=   36 RMS= 0.61616E-02                               t=     4229.8
guidesymcheck> suggest replacing atom       13 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70758 E=     -121.1886499497 steps=   48 RMS= 0.61796E-02                               t=     4229.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70759 E=    -120.522740409844     steps=   59 RMS= 0.72475E-02 Markov E=    -121.243390059800     t=     4229.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70760 E=    -119.983867099918     steps=  101 RMS= 0.48282E-02 Markov E=    -121.243390059800     t=     4229.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70761 E=    -120.867966587868     steps=   72 RMS= 0.55933E-02 Markov E=    -121.243390059800     t=     4230.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70762 E=    -121.243744225514     steps=   61 RMS= 0.41061E-02 Markov E=    -121.243390059800     t=     4230.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70763 E=    -120.160099143682     steps=   89 RMS= 0.70404E-02 Markov E=    -121.243744225514     t=     4230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70764 E=    -121.244694412155     steps=   55 RMS= 0.75366E-02 Markov E=    -121.243744225514     t=     4230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70765 E=    -120.416743444606     steps=   65 RMS= 0.75025E-02 Markov E=    -121.244694412155     t=     4230.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70766 E=    -121.243497460899     steps=   60 RMS= 0.56500E-02 Markov E=    -121.244694412155     t=     4230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70767 E=    -120.429546835197     steps=  102 RMS= 0.71880E-02 Markov E=    -121.243497460899     t=     4230.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70768 E=    -121.214392723906     steps=  136 RMS= 0.70168E-02 Markov E=    -121.243497460899     t=     4230.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70769 E=    -120.472815554513     steps=   74 RMS= 0.71313E-02 Markov E=    -121.243497460899     t=     4230.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70770 E=    -121.242841470596     steps=   86 RMS= 0.61205E-02 Markov E=    -121.243497460899     t=     4230.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70771 E=    -120.194707235134     steps=   65 RMS= 0.67460E-02 Markov E=    -121.242841470596     t=     4230.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70772 E=    -119.345096182803     steps=  132 RMS= 0.77461E-02 Markov E=    -121.242841470596     t=     4230.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70773 E=    -119.642911855854     steps=   77 RMS= 0.58196E-02 Markov E=    -121.242841470596     t=     4230.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70774 E=    -121.205577166564     steps=   94 RMS= 0.71035E-02 Markov E=    -121.242841470596     t=     4230.6
guidesymopt> initial guidesym value for identity orientation=    -19.79199718    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.09561836    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.09561836     iterations=    17 aa      1.09574       -0.498356        -2.18718    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.42870303     iterations=     8 aa      1.81974         1.89896         1.00852    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27768545     iterations=     6 aa     0.675758         2.21290         2.14868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05431060     iterations=    12 aa      2.87658       -0.293599       -0.140912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24566577     iterations=    16 aa    -0.204909        -1.06830         1.53356    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.09561836     iterations=     6 aa      1.36865        -2.23659         1.31273    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96339999     iterations=    19 aa    -0.256717         1.35257        -1.26792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13954825     iterations=    31 aa      1.05837        0.907698E-01     1.54854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13954825     iterations=    18 aa     -1.91544         1.09536        0.268881    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13954825     iterations=     9 aa     -1.90536         1.11101        0.259500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67601602     iterations=     9 aa    -0.484198        -1.72560        -1.27495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24566577     iterations=    12 aa    -0.252824         2.46077         1.18373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90842428     iterations=     7 aa     -1.07077         1.32454        0.970524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96339999     iterations=     9 aa     -1.05124        0.708969        0.800534E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.09561836     iterations=     8 aa     0.903659        0.362875       -0.733392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27768545     iterations=    12 aa     -1.15457        -1.42998         1.84427    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.09561836     iterations=    23 aa      1.57474        -2.16588         1.36136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13954825     iterations=     6 aa     -1.99600        -1.89800         1.41117    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14120281     iterations=    14 aa     0.733071E-01     1.22635        -1.31857    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.09561836     iterations=    14 aa      1.36019        -2.23916         1.31061    
guidesymopt> BEST orientation guidesym value     -23.09561836     for aa      1.360188018        -2.239157545         1.310610963     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2055772     RMS=    0.7103494266E-02
guidesymcheck> mean and sd:         0.1675207644        0.3104047165 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        1.1441330513        1.1441330513       -3.4914340195
      64        1.2330104471        1.2330104471       -3.4705921726
      58        1.3122106317        1.3122106317       -3.3327868339
guidesymcheck> suggest replacing atom       58 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70775 E=     -120.5556986828 steps=  101 RMS= 0.60720E-02                               t=     4230.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70776 E=     -120.9844435556 steps=  117 RMS= 0.61864E-02                               t=     4230.8
guidesymcheck> mean and sd:         0.1669406892        0.3112125160 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.2678589883        2.5800696200       -3.7740311144
      64        1.4801889648        2.7131994120       -3.2814902501
guidesymcheck> suggest replacing atom       64 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70777 E=     -120.9150546787 steps=  104 RMS= 0.78884E-02                               t=     4230.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70778 E=     -121.0056558620 steps=   88 RMS= 0.54298E-02                               t=     4230.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70779 E=    -119.570784429444     steps=  159 RMS= 0.75203E-02 Markov E=    -121.205577166564     t=     4231.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70780 E=    -119.956811911299     steps=   65 RMS= 0.57016E-02 Markov E=    -121.205577166564     t=     4231.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70781 E=    -121.033221845480     steps=   84 RMS= 0.78863E-02 Markov E=    -121.205577166564     t=     4231.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70782 E=    -121.314108041666     steps=   84 RMS= 0.77139E-02 Markov E=    -121.205577166564     t=     4231.1
guidesymopt> initial guidesym value for identity orientation=    -19.73742182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.47206340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26874574     iterations=    17 aa      1.12875        -2.99105        -1.40401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79660462     iterations=     7 aa     -2.04578        -1.92464        -1.05710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26531175     iterations=     7 aa    -0.670801         1.48377        -1.31232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22061592     iterations=    23 aa     -1.09359       -0.871808         2.40567    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.47206340     iterations=    13 aa     0.203100        0.981913         1.07853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26531175     iterations=     8 aa    -0.310884E-01     1.83883        -1.90328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18698046     iterations=     8 aa      2.76257        0.752548        0.170221E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.47206340     iterations=    13 aa     0.549652        -2.37087         1.06482    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.47206340     iterations=    17 aa      1.70339        -2.11266         1.38805    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03199710     iterations=     9 aa     -2.29586        0.800002        0.611154    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.47206340     iterations=    19 aa    -0.269377         1.09447         1.88082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26531175     iterations=    16 aa      1.57732       -0.527432       -0.263534E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26531175     iterations=     8 aa    -0.184838         1.77471        -1.78334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26874574     iterations=    11 aa     -1.00961        0.115901        -1.64529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02722590     iterations=    10 aa      1.20514        0.812896E-01     1.78560    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22061592     iterations=    13 aa     -3.18771       -0.978871        -1.58500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26531175     iterations=    14 aa      1.05289        -1.39211       -0.901486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24662682     iterations=    28 aa     0.574443        -3.05291        -1.53825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26874574     iterations=     7 aa      2.41540       -0.444733       -0.963420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.50979870     iterations=     7 aa     -1.80324       -0.246985         2.42901    
guidesymopt> BEST orientation guidesym value     -23.47206340     for aa     0.2030998215        0.9819129967         1.078527925     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3141080     RMS=    0.7713918217E-02
guidesymcheck> mean and sd:         0.1288196096        0.2461178990 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      19        0.9737372797        0.9737372797       -3.2304016334
      42        1.1094420752        1.1094420752       -3.6675490133
      12        1.1555139387        1.1555139387       -3.5739669064
guidesymcheck> suggest replacing atom       12 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70783 E=     -120.7663818153 steps=   63 RMS= 0.78468E-02                               t=     4231.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70784 E=     -121.4322377556 steps=  124 RMS= 0.58371E-02                               t=     4231.3
guidesymcheck> mean and sd:         0.1299269651        0.2484718382 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      19        0.9553550873        1.9290923670       -3.6513441425
      42        1.1323528036        2.2417948788       -3.6082989039
      64        1.1611027256        1.1668897228       -3.0832548444
guidesymcheck> suggest replacing atom       64 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70785 E=     -120.6254752850 steps=   87 RMS= 0.40060E-02                               t=     4231.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70786 E=     -120.8176019281 steps=   72 RMS= 0.43183E-02                               t=     4231.4
guidesymcheck> new minimum improves the energy from     -121.3141080     to     -121.4322378    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70787 E=    -120.405092112031     steps=   98 RMS= 0.79874E-02 Markov E=    -121.432237755587     t=     4231.4
guidesymopt> initial guidesym value for identity orientation=    -19.79519301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.75068537    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05346708     iterations=    12 aa     0.271823        -2.01616        0.749035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15379750     iterations=     9 aa      1.36776         2.15585        -1.29519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86861637     iterations=    16 aa    -0.857541E-01   -0.682330         1.96798    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.75068537     iterations=    12 aa     -2.34551        0.281131       -0.949318    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.75068537     iterations=    12 aa     -1.44523        -1.63655        0.960947E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61467719     iterations=    12 aa     -1.24209         1.31281        -1.63514    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09103939     iterations=     9 aa      1.03349        0.552485         2.65616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11034828     iterations=    12 aa    -0.581759       -0.682207        0.289768    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.75068537     iterations=    21 aa     -2.29198       -0.132601       -0.774378    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.75068537     iterations=    14 aa     -2.20239       -0.467754       -0.616038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14373620     iterations=    17 aa     -1.46316         2.38939         1.43619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15379750     iterations=    12 aa    -0.520333         2.15297       -0.530312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99122691     iterations=    12 aa     -2.53891         2.07762        0.351411    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09103939     iterations=     9 aa    -0.561551       -0.878719        -2.21280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05346708     iterations=     9 aa     -1.36202        0.904526         2.40286    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.75068537     iterations=    14 aa     0.870583        0.435385       -0.550862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58948085     iterations=    11 aa    -0.112483         1.26814       -0.198679    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56571983     iterations=    12 aa      1.53996        -1.37094        -1.52559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80266213     iterations=     7 aa     0.468710         1.95882         1.96366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13782628     iterations=    33 aa    -0.526363        0.822457       -0.236616    
guidesymopt> BEST orientation guidesym value     -22.75068537     for aa     0.2113442206        -2.359382165        0.9638605715     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4322378     RMS=    0.7987444946E-02
guidesymcheck> mean and sd:         0.2077056583        0.3609897945 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.6220881769        1.6220881769       -3.6473722449
      45        1.6478802499        1.6478802499       -2.7117851189
guidesymcheck> suggest replacing atom       45 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70788 E=     -121.3910188289 steps=   85 RMS= 0.55897E-02                               t=     4231.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70789 E=     -120.3218472308 steps=   81 RMS= 0.42626E-02                               t=     4231.6
guidesymcheck> mean and sd:         0.1937011368        0.3196860187 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6270003805        3.2748806305       -2.5789977553
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70790 E=    -120.401520398507     steps=   69 RMS= 0.70262E-02 Markov E=    -121.432237755587     t=     4231.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70791 E=    -121.432345314930     steps=   63 RMS= 0.43128E-02 Markov E=    -121.432237755587     t=     4231.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70792 E=    -118.889250668234     steps=   95 RMS= 0.64162E-02 Markov E=    -121.432345314930     t=     4231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70793 E=    -121.432085444936     steps=   56 RMS= 0.59566E-02 Markov E=    -121.432345314930     t=     4231.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70794 E=    -121.432444637124     steps=   61 RMS= 0.65261E-02 Markov E=    -121.432085444936     t=     4231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70795 E=    -119.481454004907     steps=   98 RMS= 0.52723E-02 Markov E=    -121.432444637124     t=     4231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70796 E=    -120.937037253018     steps=   61 RMS= 0.69531E-02 Markov E=    -121.432444637124     t=     4231.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70797 E=    -121.431627966308     steps=   87 RMS= 0.70367E-02 Markov E=    -121.432444637124     t=     4231.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70798 E=    -121.237812798589     steps=   88 RMS= 0.71657E-02 Markov E=    -121.431627966308     t=     4232.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70799 E=    -121.089961954702     steps=  104 RMS= 0.79894E-02 Markov E=    -121.431627966308     t=     4232.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70800 E=    -119.768452684999     steps=  106 RMS= 0.60295E-02 Markov E=    -121.431627966308     t=     4232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70801 E=    -121.431950017144     steps=   54 RMS= 0.77254E-02 Markov E=    -121.431627966308     t=     4232.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70802 E=    -120.087288571281     steps=   99 RMS= 0.79659E-02 Markov E=    -121.431950017144     t=     4232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70803 E=    -119.862982209470     steps=  100 RMS= 0.72769E-02 Markov E=    -121.431950017144     t=     4232.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70804 E=    -121.432029357707     steps=   65 RMS= 0.73425E-02 Markov E=    -121.431950017144     t=     4232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70805 E=    -119.846757454271     steps=   96 RMS= 0.67691E-02 Markov E=    -121.432029357707     t=     4232.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70806 E=    -121.432219418308     steps=   54 RMS= 0.55812E-02 Markov E=    -121.432029357707     t=     4232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70807 E=    -120.233288555306     steps=  134 RMS= 0.60781E-02 Markov E=    -121.432219418308     t=     4232.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70808 E=    -120.475996501059     steps=   82 RMS= 0.73830E-02 Markov E=    -121.432219418308     t=     4232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70809 E=    -120.485405988515     steps=   62 RMS= 0.64779E-02 Markov E=    -121.432219418308     t=     4232.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70810 E=    -121.432197885779     steps=   54 RMS= 0.53438E-02 Markov E=    -121.432219418308     t=     4232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70811 E=    -121.102563941882     steps=   56 RMS= 0.52433E-02 Markov E=    -121.432197885779     t=     4232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70812 E=    -121.087035137228     steps=  100 RMS= 0.67932E-02 Markov E=    -121.432197885779     t=     4232.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70813 E=    -120.628339393868     steps=   69 RMS= 0.65348E-02 Markov E=    -121.432197885779     t=     4232.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70814 E=    -119.420585199519     steps=  132 RMS= 0.78029E-02 Markov E=    -121.432197885779     t=     4232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70815 E=    -121.432541423129     steps=   53 RMS= 0.34158E-02 Markov E=    -121.432197885779     t=     4232.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70816 E=    -121.191106105960     steps=  140 RMS= 0.61631E-02 Markov E=    -121.432541423129     t=     4232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70817 E=    -119.905056506972     steps=  117 RMS= 0.77912E-02 Markov E=    -121.432541423129     t=     4232.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70818 E=    -120.288676233672     steps=   64 RMS= 0.60403E-02 Markov E=    -121.432541423129     t=     4233.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70819 E=    -120.566062593307     steps=   53 RMS= 0.57407E-02 Markov E=    -121.432541423129     t=     4233.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70820 E=    -119.912826604682     steps=  105 RMS= 0.64891E-02 Markov E=    -121.432541423129     t=     4233.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70821 E=    -121.432435385349     steps=   47 RMS= 0.53396E-02 Markov E=    -121.432541423129     t=     4233.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70822 E=    -121.190798630506     steps=   70 RMS= 0.64533E-02 Markov E=    -121.432435385349     t=     4233.1
guidesymopt> initial guidesym value for identity orientation=    -19.66670994    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.88073251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04961068     iterations=    11 aa     -1.44297        0.524746E-01    0.552239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.40349373     iterations=     7 aa    -0.565963       -0.184791        -2.16334    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72151549     iterations=    21 aa     0.710725E-01    0.292701E-02    0.665501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.56611490     iterations=    26 aa      1.57378        0.764903E-01    0.110217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89102931     iterations=    17 aa      2.20414        -1.72408       -0.714986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97585413     iterations=    12 aa    -0.693216E-02     1.01562        -1.34916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04961068     iterations=     9 aa    -0.875623         1.20400       -0.934325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46431135     iterations=    14 aa     -1.16935         1.78533       -0.151643    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94698212     iterations=     7 aa      1.34046        -1.10469         1.27473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26960344     iterations=    11 aa     -1.00106        0.604051        -2.34748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72151549     iterations=     9 aa     -2.90481        -1.03805        0.639047E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.39354222     iterations=    10 aa     -1.42565       -0.631876        0.181270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68429838     iterations=     9 aa     0.104190        0.742341        -1.26815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.41040963     iterations=     9 aa     0.102246E-01    -2.60841       -0.681223E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97585413     iterations=    17 aa     0.475185        -2.22183       -0.576636    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82254725     iterations=     9 aa     -1.23792       -0.765121        -1.63435    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.88073251     iterations=     9 aa    -0.781637         1.09310         2.54946    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82254725     iterations=    13 aa     -1.23843       -0.764673        -1.63507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04961068     iterations=     8 aa     -1.25533        0.671908       -0.197799    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26960344     iterations=     9 aa     -1.07495         2.38504         1.18730    
guidesymopt> BEST orientation guidesym value     -21.88073251     for aa     0.9768190594        0.2355922435       -0.9752108059     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1907986     RMS=    0.6453348679E-02
guidesymcheck> mean and sd:         0.2865443105        0.3870236537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9168453064        1.9168453064       -2.8382123644
guidesymcheck> mean and sd:         0.2822153802        0.3787988464 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.5642330471        1.6681024684       -3.1047958436
      15        1.8759723732        2.1006280534       -3.1145139757
guidesymcheck> suggest replacing atom       15 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70823 E=     -120.7872725229 steps=   74 RMS= 0.72119E-02                               t=     4233.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70824 E=     -121.0693574056 steps=   94 RMS= 0.75040E-02                               t=     4233.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70825 E=    -120.104878482581     steps=   98 RMS= 0.61738E-02 Markov E=    -121.190798630506     t=     4233.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70826 E=    -120.959362441364     steps=   70 RMS= 0.68194E-02 Markov E=    -121.190798630506     t=     4233.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70827 E=    -121.203822714145     steps=   60 RMS= 0.50182E-02 Markov E=    -121.190798630506     t=     4233.4
guidesymopt> initial guidesym value for identity orientation=    -19.62048588    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73433023    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05202434     iterations=     7 aa      1.07076         2.51916        0.433219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63618771     iterations=     8 aa     -1.08496         1.30313        -1.34602    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70132753     iterations=    17 aa    -0.531331E-01    0.986729E-01   -0.638728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67748892     iterations=    10 aa      1.99552        0.293878       -0.961039    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10747850     iterations=    14 aa      1.17084        0.129669         1.77394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10598968     iterations=     6 aa    -0.346441        -2.40408        -1.10014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05202434     iterations=    16 aa    -0.340746       -0.356671        0.656501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84097022     iterations=     7 aa    -0.487299        0.697641        -1.80369    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.73433023     iterations=    15 aa     0.719804E-01     1.04642         1.34657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10747850     iterations=     9 aa      1.06156       -0.218523         1.21801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84097022     iterations=     9 aa      1.50796        -2.11034       -0.803978    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71711619     iterations=     9 aa      1.71896        0.163820         1.85196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48196424     iterations=     8 aa     -1.08108        -1.17522       -0.593247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.70132753     iterations=    16 aa    -0.245665E-01    0.114515        -1.20336    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.73433023     iterations=    15 aa    -0.873619         1.07867         2.64698    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.73433023     iterations=    14 aa      1.02067        -1.00897        -2.74624    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32947901     iterations=    14 aa    -0.884060       -0.331919       -0.651121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07490018     iterations=    11 aa      1.14568        -1.30593         1.03765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05202434     iterations=     7 aa    -0.494862        0.294099        -1.97328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63618771     iterations=    22 aa     0.899495        -1.65214        -1.57123    
guidesymopt> BEST orientation guidesym value     -21.73433023     for aa    -0.8736190891         1.078669564         2.646982793     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2038227     RMS=    0.5018171615E-02
guidesymcheck> mean and sd:         0.3055266545        0.3492003938 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5753712731        1.5753712731       -2.6627454889
guidesymcheck> mean and sd:         0.3103234004        0.3729673578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.8621352485        2.0611696041       -3.1157679732
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70828 E=    -121.204047334297     steps=   53 RMS= 0.72883E-02 Markov E=    -121.203822714145     t=     4233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70829 E=    -120.525088017865     steps=  117 RMS= 0.78784E-02 Markov E=    -121.204047334297     t=     4233.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70830 E=    -120.072593844413     steps=   83 RMS= 0.65472E-02 Markov E=    -121.204047334297     t=     4233.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70831 E=    -120.047866938404     steps=  117 RMS= 0.67834E-02 Markov E=    -121.204047334297     t=     4233.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70832 E=    -120.998039281766     steps=   87 RMS= 0.62309E-02 Markov E=    -121.204047334297     t=     4233.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70833 E=    -121.355296519006     steps=   70 RMS= 0.59820E-02 Markov E=    -121.204047334297     t=     4233.7
guidesymopt> initial guidesym value for identity orientation=    -19.59220715    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.68914457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99131927     iterations=    10 aa     0.106277         2.27987       -0.794453    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77164315     iterations=     8 aa      2.67138        0.937424        0.978588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63747216     iterations=    11 aa    -0.516569E-01     1.12845        -2.87777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76384513     iterations=    14 aa     -1.04457         3.07194        0.154073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91065048     iterations=    13 aa    -0.759817         2.20114       -0.364313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.53619683     iterations=     7 aa      1.72999       -0.467557       -0.775370    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.68914457     iterations=    13 aa     0.334360        0.920396        0.874250    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26771845     iterations=    26 aa     -1.27351       -0.489548         2.08966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91065048     iterations=    17 aa    -0.147631       -0.932788        -1.58254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83625979     iterations=     8 aa     -1.15458         1.63409        0.753687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63623374     iterations=    11 aa    -0.281107         3.22725       -0.323701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02406306     iterations=    19 aa    -0.271657         2.44691        0.967401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02406306     iterations=    16 aa    -0.980191        0.567127E-01    -1.43609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53619683     iterations=     9 aa      1.61132       -0.971715        -1.16405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81016427     iterations=    16 aa    -0.399649        0.710696E-01   -0.873923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63623374     iterations=     8 aa     0.202020        0.109692       -0.220004    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.68914457     iterations=    13 aa      2.46259        -1.69414         1.49141    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65346060     iterations=    10 aa    -0.890264E-01    -1.36358        0.983703    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.68914457     iterations=    21 aa    -0.306105        -2.28448        0.749416    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26771845     iterations=     9 aa      2.09703       -0.433433        0.754025    
guidesymopt> BEST orientation guidesym value     -21.68914457     for aa     0.3343602711        0.9203956123        0.8742502711     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3552965     RMS=    0.5982035304E-02
guidesymcheck> mean and sd:         0.2813690631        0.3034827967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3881008770        1.3881008770       -2.7875393164
guidesymcheck> mean and sd:         0.2951377556        0.3772215220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.3019318165        3.6900326935       -2.7875393164
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70834 E=    -119.736222663006     steps=  109 RMS= 0.72756E-02 Markov E=    -121.355296519006     t=     4233.8
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70835 E=    -120.368574864439     steps=   68 RMS= 0.67788E-02 Markov E=    -121.355296519006     t=     4233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70836 E=    -120.849824973915     steps=   80 RMS= 0.53284E-02 Markov E=    -121.355296519006     t=     4233.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70837 E=    -120.878186332741     steps=   57 RMS= 0.79063E-02 Markov E=    -121.355296519006     t=     4234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70838 E=    -121.355596711984     steps=   63 RMS= 0.61543E-02 Markov E=    -121.355296519006     t=     4234.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70839 E=    -121.351367788458     steps=   74 RMS= 0.78927E-02 Markov E=    -121.355596711984     t=     4234.0
guidesymopt> initial guidesym value for identity orientation=    -19.58143543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70171205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98702642     iterations=    14 aa    -0.955062        -1.43174       -0.947468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.39988444     iterations=     9 aa    -0.409507       -0.275096       -0.879601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.52131033     iterations=    10 aa     -1.10210       -0.952482        0.734858    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25322645     iterations=    10 aa     0.571211         1.23351        -2.07966    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.70171205     iterations=    24 aa      1.07078       -0.526997        -2.19148    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01729592     iterations=    16 aa    -0.242020         2.39092         1.07590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00251778     iterations=     9 aa     -2.29572        -1.35870         1.41118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25322645     iterations=    18 aa    -0.639998        0.883883       -0.222368    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.70171205     iterations=    17 aa     0.956564        0.223527       -0.958588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98702642     iterations=    13 aa      1.91321        0.470974        -2.05287    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70946771     iterations=     7 aa      1.50416        -2.14849        -1.22962    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.70171205     iterations=    13 aa      1.05653       -0.140259        -1.61588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64759328     iterations=     9 aa     -1.04092       -0.800194       -0.444366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00251778     iterations=     8 aa     -2.38799       -0.850341         1.28228    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.70171205     iterations=    11 aa      1.81365        -2.09556         1.40932    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.70171205     iterations=    12 aa    -0.203781         1.08920         1.84014    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.70171205     iterations=    14 aa    -0.808617        -2.09606        0.500782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65320538     iterations=     7 aa      1.50473         2.95135       -0.475880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82399646     iterations=     8 aa      2.43945        -1.40913       -0.508185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66219575     iterations=     8 aa    -0.696244         2.21753        -1.15329    
guidesymopt> BEST orientation guidesym value     -21.70171205     for aa    -0.2037808916         1.089199439         1.840139440     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3513678     RMS=    0.7892650018E-02
guidesymcheck> mean and sd:         0.2845571615        0.3097124567 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3960267109        1.3960267109       -2.7909874598
guidesymcheck> mean and sd:         0.2936698952        0.3717404657 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2497884486        3.6458151595       -2.7909874598
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70840 E=    -120.984081227088     steps=   77 RMS= 0.73297E-02 Markov E=    -121.351367788458     t=     4234.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70841 E=    -120.836749052970     steps=  110 RMS= 0.50031E-02 Markov E=    -121.351367788458     t=     4234.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70842 E=    -121.355444880688     steps=  112 RMS= 0.71180E-02 Markov E=    -121.351367788458     t=     4234.2
guidesymopt> initial guidesym value for identity orientation=    -19.56374326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70489030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.52632944     iterations=     8 aa    -0.534144        -1.53457         1.56968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26870267     iterations=    15 aa     -2.24810        -1.66293        -1.67529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26870267     iterations=    23 aa      1.85501       -0.949504        0.426500    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.70489030     iterations=    13 aa    -0.467793         1.10552         2.22000    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.70489030     iterations=    18 aa     -1.69307         2.36373        -1.46606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64577044     iterations=    10 aa     0.694649        0.286299        0.347359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99942326     iterations=    17 aa      1.20968         2.17762        -1.22442    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77081400     iterations=    14 aa     -1.81669         1.13872         1.19373    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.70489030     iterations=    10 aa      1.06682       -0.236167        -1.76850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99942326     iterations=     9 aa      1.18988        0.607543         2.45928    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.70489030     iterations=    14 aa     -1.97421         1.93255        -1.40268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26870267     iterations=    14 aa      1.91494       -0.846727        0.495222    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.70489030     iterations=    17 aa     -1.34698        -1.74857        0.185481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77081400     iterations=    14 aa      2.35365        0.607216        -1.65382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64220191     iterations=     7 aa    -0.418576E-01    -1.37468         1.05585    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.70489030     iterations=    23 aa     -2.34193        0.952342E-01   -0.845457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01029731     iterations=    10 aa     -1.02099       -0.122331       -0.992946    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.70489030     iterations=     9 aa     -2.09973       -0.770190       -0.439314    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.70489030     iterations=    10 aa     0.798871        0.505820       -0.340116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.47702478     iterations=    13 aa      1.55672       -0.833952       -0.799374    
guidesymopt> BEST orientation guidesym value     -21.70489030     for aa    -0.4677930961         1.105517183         2.219998953     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.3554449     RMS=    0.7118047141E-02
guidesymcheck> mean and sd:         0.2835088033        0.3073740391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3432160849        1.3432160849       -2.7847338738
guidesymcheck> mean and sd:         0.2908847830        0.3682327349 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.2394819668        3.5826980517       -2.7847338738
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70843 E=    -121.184730446998     steps=   55 RMS= 0.57750E-02 Markov E=    -121.355444880688     t=     4234.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70844 E=    -121.311528117524     steps=   89 RMS= 0.68537E-02 Markov E=    -121.355444880688     t=     4234.3
guidesymopt> initial guidesym value for identity orientation=    -19.39158411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.69125549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.69125549     iterations=    17 aa     0.766235        0.536570       -0.269896    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96026155     iterations=     9 aa      2.40237        0.748182E-01   -0.703408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72142077     iterations=    11 aa      1.88024         1.08553        -1.39809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.50000953     iterations=    17 aa     -1.53663       -0.677871        0.653260    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.69125549     iterations=    14 aa      1.01084       -0.873547        -2.64162    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.69125549     iterations=    11 aa     0.441471E-01    -2.36802        0.881650    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.69125549     iterations=    14 aa    -0.948543         1.03176         2.78529    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.69125549     iterations=    20 aa     0.894967        -1.23716        -3.00906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52066687     iterations=     8 aa     -1.07339       -0.686678       -0.621376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72142077     iterations=    12 aa     -1.53092         1.34782         1.07994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98580357     iterations=    10 aa     0.648982       -0.763390        0.453027E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04602035     iterations=    18 aa     0.387150E-01     1.12226        -1.55410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82435914     iterations=    17 aa     -2.33556        0.164418E-01    -2.21868    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.69125549     iterations=    23 aa      1.95674         3.47137       -0.594272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.65122382     iterations=    14 aa     -2.49138       -0.368801        -1.90297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96094452     iterations=    16 aa      2.15242        -1.40826        -1.32115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82647685     iterations=     9 aa    -0.933946         2.67581         1.07376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96094452     iterations=    14 aa      1.22936         1.79611        0.284038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04602035     iterations=    14 aa    -0.857410        0.525985        0.362362    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96026155     iterations=    14 aa      2.38118        -1.00659        -1.05863    
guidesymopt> BEST orientation guidesym value     -21.69125549     for aa      1.956735312         3.471370750       -0.5942715602     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3115281     RMS=    0.6853670602E-02
guidesymcheck> mean and sd:         0.3115601867        0.4108469400 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        2.0981560993        2.0981560993       -3.6810580515
guidesymcheck> mean and sd:         0.2984457896        0.3520099372 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3783431926        2.7233021705       -2.8400558288
      26        1.5148969000        1.6977999314       -3.5278347546
guidesymcheck> suggest replacing atom       26 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70845 E=     -120.7491425315 steps=   91 RMS= 0.75986E-02                               t=     4234.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70846 E=     -121.3110666091 steps=   53 RMS= 0.63562E-02                               t=     4234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70847 E=    -121.310590082809     steps=   66 RMS= 0.68628E-02 Markov E=    -121.311528117524     t=     4234.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70848 E=    -120.074442113767     steps=   87 RMS= 0.65204E-02 Markov E=    -121.310590082809     t=     4234.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70849 E=    -121.394825388707     steps=   81 RMS= 0.56910E-02 Markov E=    -121.310590082809     t=     4234.6
guidesymopt> initial guidesym value for identity orientation=    -19.82828691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37394851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88490953     iterations=     9 aa      1.31571         1.44240        -1.09153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88490953     iterations=    14 aa     0.424323        -1.28217        0.459306    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27539676     iterations=    11 aa    -0.955622        0.383683        0.704664    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37394851     iterations=     8 aa     0.156147E-01     1.04895         1.40441    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98951982     iterations=     8 aa     0.134766        -1.10495        -1.23865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27539676     iterations=    11 aa     0.534711         1.16892        -2.20297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76042265     iterations=    13 aa      1.96761        0.716060        0.794436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98951982     iterations=    12 aa     -1.91182        0.936739        0.367633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27539676     iterations=    10 aa    -0.246930         1.02886        -1.03326    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37394851     iterations=     7 aa     -2.35012        0.781286        -1.14933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85398160     iterations=    15 aa     -2.82480        -1.49587        0.332422E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98951982     iterations=    24 aa     -2.25648       -0.845973E-01    0.922782    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63327474     iterations=    10 aa     0.753738       -0.549731       -0.225790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76042265     iterations=    18 aa    -0.237958        -2.47514        -1.56875    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37394851     iterations=    16 aa     0.419819        0.877449        0.617041    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.37394851     iterations=    14 aa     -1.89516         2.11332        -1.46768    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98951982     iterations=    11 aa     0.389361         2.30056        -1.09817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71889529     iterations=    13 aa      2.02903       -0.732511        0.600104E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.52875646     iterations=    11 aa      2.57968         1.32326        0.513400    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.45245183     iterations=    13 aa     -1.64385         2.59113       -0.468205    
guidesymopt> BEST orientation guidesym value     -21.37394851     for aa     0.1561467813E-01     1.048954203         1.404405733     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3948254     RMS=    0.5691026853E-02
guidesymcheck> mean and sd:         0.3563817167        0.3603283380 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3676887185        0.3967938994 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.7034099202        2.7236732697       -3.3574504477
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70850 E=    -121.394945677025     steps=   60 RMS= 0.53613E-02 Markov E=    -121.394825388707     t=     4234.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70851 E=    -120.651424766674     steps=  139 RMS= 0.78657E-02 Markov E=    -121.394945677025     t=     4234.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70852 E=    -121.021688235583     steps=   63 RMS= 0.68862E-02 Markov E=    -121.394945677025     t=     4234.8
guidesymopt> initial guidesym value for identity orientation=    -19.75485218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86856190    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.20569571     iterations=    12 aa    -0.607427        -2.35720        -1.09559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17989835     iterations=    11 aa     0.849225       -0.578679        0.329855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08929351     iterations=    10 aa     0.546337         2.21009        0.453370    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20569571     iterations=    12 aa    -0.383877E-01     1.05113        -1.37705    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81802246     iterations=     8 aa     -1.07714         1.26247        0.944395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08929351     iterations=    19 aa      1.27733         1.83712        0.619165E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.16800094     iterations=    16 aa      1.03686       -0.960038        -2.71456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20569571     iterations=    13 aa     0.585321        -2.16470       -0.585677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80133680     iterations=    11 aa     -1.22662        0.772578       -0.980995E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60560102     iterations=     8 aa    -0.265259       -0.253940        0.944663    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81802246     iterations=    12 aa     0.874713         1.42315        -1.00152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79474041     iterations=    21 aa     0.602987        -1.79856        -1.43064    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16800094     iterations=    13 aa    -0.431075         1.11307         2.10649    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16800094     iterations=    12 aa    -0.776332         1.08478         2.53376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20569571     iterations=    16 aa     -1.10758       -0.554972         2.25112    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67714236     iterations=     9 aa     -1.78307       -0.174300        0.992456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06205851     iterations=    23 aa      1.37390         1.65793        0.117203    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.16800094     iterations=    11 aa     0.278923        0.959310        0.937546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82989639     iterations=    11 aa     -1.93436       -0.126145        -2.50824    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16800094     iterations=     8 aa    -0.924858E-01    -2.31111        0.822261    
guidesymopt> BEST orientation guidesym value     -21.16800094     for aa      1.036863545       -0.9600384199        -2.714555952     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.0216882     RMS=    0.6886242908E-02
guidesymcheck> mean and sd:         0.4082524282        0.4217130090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.8941543775        1.8941543775       -3.3615964797
guidesymcheck> mean and sd:         0.4026597231        0.4145330655 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7315481832        3.6257025608       -3.3615964797
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70853 E=    -120.960611687717     steps=   93 RMS= 0.72705E-02 Markov E=    -121.021688235583     t=     4234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70854 E=    -119.904699962680     steps=   94 RMS= 0.58119E-02 Markov E=    -121.021688235583     t=     4234.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70855 E=    -121.025898457941     steps=   88 RMS= 0.77385E-02 Markov E=    -121.021688235583     t=     4235.0
guidesymopt> initial guidesym value for identity orientation=    -19.59410295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37247939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.45410178     iterations=     8 aa      1.79268       -0.350547       -0.783698    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02418192     iterations=    11 aa     -1.27717         1.77976       -0.156730    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.37247939     iterations=     9 aa      3.00303        -1.11395         1.52241    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.37247939     iterations=    15 aa      3.19977       -0.840887         1.49124    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22270456     iterations=    15 aa     0.761814        -2.01683       -0.503316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02418192     iterations=    11 aa     -1.03583         1.94417       -0.305883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03356660     iterations=    15 aa      1.02814         1.62839       -0.850236    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37247939     iterations=    17 aa     0.158945         1.02363         1.18538    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22270456     iterations=    12 aa     0.399889        -2.16219       -0.705523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07792130     iterations=    13 aa    -0.951109        0.369848        -1.89980    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.37247939     iterations=    15 aa     0.698868        0.672310       -0.672840E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77305878     iterations=     8 aa    -0.552923        -2.01079         1.85257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02418192     iterations=    13 aa      1.38547         2.20617        -1.30695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22270456     iterations=    20 aa      2.05403         1.67627         1.48803    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68707354     iterations=    11 aa     -1.39907       -0.554938         1.12291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07792130     iterations=    14 aa    -0.400034       -0.793341        0.844113    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07792130     iterations=    15 aa    -0.707345       -0.490024       -0.880351E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02418192     iterations=    16 aa     -1.05200         1.93429       -0.296299    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37247939     iterations=    14 aa     0.841774        -2.33719         1.19283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74280044     iterations=    12 aa    -0.414704E-01    0.191159         2.16792    
guidesymopt> BEST orientation guidesym value     -21.37247939     for aa     0.1589454733         1.023627846         1.185378874     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0258985     RMS=    0.7738478819E-02
guidesymcheck> mean and sd:         0.3796304068        0.4337847359 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.0082939035        2.0082939035       -3.6436827213
guidesymcheck> mean and sd:         0.3790694349        0.4353093306 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.7939268567        1.8278608826       -3.3639496254
      45        1.8277443807        2.6826217484       -3.1334885136
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70856 E=     -121.0608504968 steps=   92 RMS= 0.75092E-02                               t=     4235.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70857 E=     -120.4889881046 steps=   51 RMS= 0.71608E-02                               t=     4235.1
guidesymcheck> new minimum improves the energy from     -121.0258985     to     -121.0608505    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70858 E=    -121.063177412165     steps=   56 RMS= 0.71023E-02 Markov E=    -121.060850496799     t=     4235.1
guidesymopt> initial guidesym value for identity orientation=    -19.86842180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11180334    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11180334     iterations=    12 aa      1.08307       -0.856944        -2.58156    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11180334     iterations=    13 aa      1.10664       -0.157213        -1.67638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43775624     iterations=    14 aa    -0.457349        0.877732       -0.424969    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11180334     iterations=    11 aa     0.664756        0.715491        0.768814E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.11180334     iterations=    12 aa      1.12496       -0.522308        -2.18922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07963619     iterations=    18 aa     0.361962         1.78878       -0.351472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07963619     iterations=    21 aa     -2.20609        0.527784        -2.77588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26594033     iterations=    15 aa    -0.343678        -1.07709        -1.96572    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.11180334     iterations=    16 aa     0.485908        0.860344        0.507653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19328454     iterations=    13 aa      2.39069       -0.596133       -0.844984    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26594033     iterations=    12 aa     -2.29492        0.272774        0.740135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.55170916     iterations=     8 aa      1.78749       -0.311263       -0.734152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26594033     iterations=    13 aa     0.335026       -0.902629       -0.761975    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11180334     iterations=    16 aa     0.348419        -2.34542         1.01538    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19328454     iterations=     9 aa     0.405474        -1.05255         2.42722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43775624     iterations=    17 aa    -0.694225E-01     1.04570        -1.17998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26594033     iterations=     8 aa    -0.701694        -1.05645        -2.44616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.11180334     iterations=    13 aa     -2.32610        0.147948       -0.924886    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.11180334     iterations=    12 aa     -2.02828       -0.848779       -0.437433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74519868     iterations=    11 aa     0.499503        -1.89658        -1.94238    
guidesymopt> BEST orientation guidesym value     -21.11180334     for aa      1.106644687       -0.1572126962        -1.676380096     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.0631774     RMS=    0.7102267346E-02
guidesymcheck> mean and sd:         0.3796490841        0.3837133112 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3737809921        0.3760841014 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.5611749901        2.4598750089       -3.1398132839
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70859 E=    -120.435856447004     steps=  126 RMS= 0.68312E-02 Markov E=    -121.063177412165     t=     4235.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70860 E=    -121.064494650358     steps=   52 RMS= 0.62381E-02 Markov E=    -121.063177412165     t=     4235.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70861 E=    -121.331643478967     steps=  121 RMS= 0.76584E-02 Markov E=    -121.064494650358     t=     4235.3
guidesymopt> initial guidesym value for identity orientation=    -19.72183228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75863139    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39000071     iterations=    12 aa     -1.10523        0.184956E-01     1.60703    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15693571     iterations=    11 aa      2.39865       -0.341723       -0.753147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31462183     iterations=    11 aa      3.11410        0.995459        -1.48263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31462183     iterations=    10 aa     -2.29605        -1.02248         1.20178    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96781406     iterations=     9 aa     0.478173       -0.571923        0.267896    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58418294     iterations=     5 aa     0.504186         2.86763        0.522269    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75863139     iterations=    16 aa      2.89606        -1.38456        0.187170E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31462183     iterations=    20 aa     0.931961       -0.315882        0.792491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71325700     iterations=     9 aa    -0.639115         1.29464        0.373349E-03
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.91844112     iterations=    15 aa      1.13239       -0.713338        -2.42804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15693571     iterations=     9 aa      1.97643        -1.88435        -1.20883    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91844112     iterations=    20 aa      1.01619        0.229410        -1.05350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15693571     iterations=    26 aa      1.17870         2.01399        0.430717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53066282     iterations=     9 aa     -1.43445        -1.51822         1.42034    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15693571     iterations=    21 aa      2.38676       -0.604452       -0.846463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15693571     iterations=    10 aa    -0.824763        0.863356        -2.62170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.27067870     iterations=    14 aa      2.79811       -0.764967         1.28724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.58436553     iterations=    11 aa     0.417916        -1.17768        -2.53253    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.46023791     iterations=    10 aa      2.24284         1.47071       -0.341444    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91844112     iterations=    16 aa     -2.34042        0.463877        -1.07834    
guidesymopt> BEST orientation guidesym value     -20.91844112     for aa     -2.340417531        0.4638765945        -1.078344366     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3316435     RMS=    0.7658423933E-02
guidesymcheck> mean and sd:         0.4538340485        0.5726226993 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        2.5741593204        2.5741593204       -3.3725588264
      56        2.7627884104        2.7627884104       -3.3336995321
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70862 E=     -121.3316719620 steps=   32 RMS= 0.69220E-02                               t=     4235.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70863 E=     -119.9626628583 steps=   68 RMS= 0.54122E-02                               t=     4235.4
guidesymcheck> mean and sd:         0.4149513472        0.4327027252 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70864 E=    -120.035529090166     steps=   70 RMS= 0.70422E-02 Markov E=    -121.331643478967     t=     4235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70865 E=    -121.331289448755     steps=   59 RMS= 0.76479E-02 Markov E=    -121.331643478967     t=     4235.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70866 E=    -119.210702351192     steps=   59 RMS= 0.68827E-02 Markov E=    -121.331289448755     t=     4235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70867 E=    -119.421201518826     steps=   68 RMS= 0.76559E-02 Markov E=    -121.331289448755     t=     4235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70868 E=    -121.183060154171     steps=   53 RMS= 0.59766E-02 Markov E=    -121.331289448755     t=     4235.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70869 E=    -118.139003306137     steps=   91 RMS= 0.76586E-02 Markov E=    -121.331289448755     t=     4235.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70870 E=    -121.279152784846     steps=   72 RMS= 0.58760E-02 Markov E=    -121.331289448755     t=     4235.7
guidesymopt> initial guidesym value for identity orientation=    -19.51673139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13800138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10751699     iterations=    12 aa     0.937745       -0.273653        0.923016    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14511180     iterations=    18 aa      1.70142         1.50472        0.929820E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83847786     iterations=    15 aa     0.752075        0.653058       -0.155796    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83847786     iterations=    13 aa      1.14889       -0.630613        -2.32692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.29742602     iterations=     6 aa     0.832855       -0.466505         2.51575    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83847786     iterations=    12 aa      1.08330        0.627674E-01    -1.35070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.21376139     iterations=     6 aa      1.16630       -0.356258       -0.650792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.44962208     iterations=     6 aa     0.190388       -0.596518         1.90861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13800138     iterations=    23 aa     0.530893         1.10970        -1.99790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50672591     iterations=    10 aa     0.474681        -2.17123        -1.45908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14511180     iterations=    13 aa    -0.594272E-01   -0.984700         1.62445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10751699     iterations=     7 aa     -1.76407         1.32596        0.155588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.47559500     iterations=     9 aa      2.79116        0.956308        0.888040E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66367825     iterations=    13 aa      1.77752        -2.68042        0.124101    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10751699     iterations=     7 aa     0.207144         2.36956       -0.925619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14511180     iterations=    17 aa     0.341356         2.38613        0.799712    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66367825     iterations=     9 aa      3.24209       -0.220436       -0.232905E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14511180     iterations=    14 aa    -0.956606        0.404520        -1.91836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.23346276     iterations=     9 aa      1.49847       -0.140664        0.810178    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83847786     iterations=    16 aa      1.15643       -0.445046        -2.09881    
guidesymopt> BEST orientation guidesym value     -20.83847786     for aa      1.083298660        0.6276742320E-01    -1.350702126     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2791528     RMS=    0.5875972818E-02
guidesymcheck> mean and sd:         0.4202521085        0.4001791868 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4770292403        0.5720285266 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.4874540210        3.3381633492       -3.3018072364
      56        2.6615241672        3.5823470169       -3.3906716470
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70871 E=     -121.2793400851 steps=   28 RMS= 0.70612E-02                               t=     4235.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70872 E=     -119.8124746320 steps=   70 RMS= 0.44300E-02                               t=     4235.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70873 E=    -120.176078424212     steps=   77 RMS= 0.51182E-02 Markov E=    -121.279152784846     t=     4235.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70874 E=    -121.313114202270     steps=   89 RMS= 0.71637E-02 Markov E=    -121.279152784846     t=     4235.9
guidesymopt> initial guidesym value for identity orientation=    -19.78856435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90144667    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.02391032     iterations=    19 aa      2.20417        0.161330        -2.08194    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.11145860     iterations=    10 aa    -0.586436        0.770579       -0.855734E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02391032     iterations=     9 aa      2.29432       -0.335350E-01    -2.16778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72245012     iterations=    14 aa     -1.18018       -0.734119         1.38859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02391032     iterations=     9 aa      1.41291         1.13449        -1.33098    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01904441     iterations=    14 aa     -2.33406        0.358615        -1.03670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92563570     iterations=    15 aa    -0.968464        0.224288        -1.58806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78294125     iterations=    15 aa    -0.526787       -0.355644        0.322733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.69711015     iterations=    18 aa     0.128077        0.630516         1.12856    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01904441     iterations=    15 aa      1.14454       -0.599948        -2.28830    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01904441     iterations=    11 aa      1.13277       -0.716835        -2.42414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02391032     iterations=    17 aa      1.56817         1.00499        -1.47812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69359438     iterations=    10 aa    -0.269705       -0.373981         1.20662    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90144667     iterations=    15 aa     0.712804E-01   -0.638970E-01   -0.655618    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01904441     iterations=    15 aa     0.754895        0.644364       -0.162262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11145860     iterations=     9 aa      2.03634       -0.907407        0.558440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91554761     iterations=     8 aa      1.86311        -1.68166        -1.36089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65848512     iterations=     8 aa      1.83843       -0.220020         1.56772    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11145860     iterations=     7 aa     -3.02241       -0.843394        -1.53069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08194365     iterations=    10 aa    -0.996338         2.03506       -0.274734    
guidesymopt> BEST orientation guidesym value     -21.01904441     for aa     -2.334062178        0.3586146702        -1.036698802     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3131142     RMS=    0.7163740748E-02
guidesymcheck> mean and sd:         0.3896886617        0.4333519452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.2835361697        2.2835361697       -3.4484716267
guidesymcheck> mean and sd:         0.4116916026        0.4374339553 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70875 E=    -120.393941325248     steps=   54 RMS= 0.75941E-02 Markov E=    -121.313114202270     t=     4236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70876 E=    -120.329275951693     steps=  134 RMS= 0.62525E-02 Markov E=    -121.313114202270     t=     4236.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70877 E=    -121.151304846811     steps=   81 RMS= 0.49056E-02 Markov E=    -121.313114202270     t=     4236.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70878 E=    -120.364029646516     steps=   79 RMS= 0.75741E-02 Markov E=    -121.313114202270     t=     4236.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70879 E=    -120.076635114263     steps=  100 RMS= 0.66055E-02 Markov E=    -121.313114202270     t=     4236.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70880 E=    -121.022261180635     steps=   63 RMS= 0.55507E-02 Markov E=    -121.313114202270     t=     4236.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70881 E=    -120.156216106724     steps=   90 RMS= 0.72836E-02 Markov E=    -121.313114202270     t=     4236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70882 E=    -120.043058880444     steps=   93 RMS= 0.66564E-02 Markov E=    -121.313114202270     t=     4236.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70883 E=    -119.985564437640     steps=  148 RMS= 0.51094E-02 Markov E=    -121.313114202270     t=     4236.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70884 E=    -121.313706004478     steps=   57 RMS= 0.71588E-02 Markov E=    -121.313114202270     t=     4236.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70885 E=    -121.301258215191     steps=   52 RMS= 0.53493E-02 Markov E=    -121.313706004478     t=     4236.5
guidesymopt> initial guidesym value for identity orientation=    -19.67552134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99384395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78934694     iterations=    10 aa    -0.484810         2.80545        0.895032    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.02921851     iterations=    11 aa    -0.311248         2.30839       -0.594370    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.09603276     iterations=    12 aa     -1.52692       -0.817115         2.48272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98719076     iterations=    10 aa     -1.01418       -0.262640       -0.485903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85389019     iterations=    16 aa      2.70594        -1.81828        0.523142E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.19491450     iterations=    12 aa      1.26500        -1.67424        0.511552E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85389019     iterations=    13 aa     0.110283        0.102676         2.15294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71961421     iterations=     9 aa     -1.09455         1.44926        -1.24101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02909302     iterations=    10 aa     -1.29030        -1.09006        -1.38550    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26470155     iterations=    14 aa     0.985754        0.285198       -0.927855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71961421     iterations=    10 aa     0.743054         1.70429         1.91492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76824454     iterations=     6 aa    -0.162915       -0.477028E-01    0.355419E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26470155     iterations=     9 aa     0.676065        0.717468        0.484977E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.26470155     iterations=     9 aa    -0.782388        -2.05154        0.478437    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98719076     iterations=    19 aa    -0.988973       -0.329673       -0.361889    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13270014     iterations=     9 aa      1.58210        -1.35861        0.296425E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98719076     iterations=    46 aa     -1.07519       -0.318752E-01   -0.890336    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64272629     iterations=     8 aa     -1.11815        0.403008       -0.560598E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60319888     iterations=     9 aa     -1.35195       -0.747842         1.56080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85389019     iterations=     9 aa     0.126532        0.175134E-01    0.930649    
guidesymopt> BEST orientation guidesym value     -21.26470155     for aa     0.6760645832        0.7174680031        0.4849767937E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3012582     RMS=    0.5349270526E-02
guidesymcheck> mean and sd:         0.3599848392        0.3954991058 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3651100017        0.4295729162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.2678756026        3.3441173573       -3.4252041497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70886 E=    -120.488405134046     steps=   87 RMS= 0.60246E-02 Markov E=    -121.301258215191     t=     4236.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70887 E=    -120.603036191127     steps=   68 RMS= 0.79939E-02 Markov E=    -121.301258215191     t=     4236.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70888 E=    -119.988582683132     steps=  134 RMS= 0.66553E-02 Markov E=    -121.301258215191     t=     4236.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70889 E=    -121.295117335600     steps=   53 RMS= 0.56926E-02 Markov E=    -121.301258215191     t=     4236.7
guidesymopt> initial guidesym value for identity orientation=    -19.79405507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95200151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89680173     iterations=    10 aa     0.549525E-01    0.112933         2.76710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81593607     iterations=    11 aa    -0.142163        0.240426E-01   -0.924348    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -19.95200151     iterations=     7 aa     0.971065        0.388583         2.78610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12261125     iterations=    10 aa    -0.824270         1.10257         2.52806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06903557     iterations=    23 aa    -0.622761       -0.984902        -2.35114    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09651671     iterations=    11 aa     0.472567         1.07038        -1.98977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.58610836     iterations=     7 aa     -1.12710        -1.04984        0.804417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61860498     iterations=    12 aa     0.230558        0.265890        0.823573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52247287     iterations=     7 aa      1.23277        -2.08330       -0.668024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06903557     iterations=    17 aa     -2.39836        0.107962        0.823433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72306897     iterations=    13 aa     -1.45030         2.10977         1.03296    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09651671     iterations=    13 aa      1.93348        -1.07244        0.432935    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09651671     iterations=    10 aa    -0.125819        -2.29871       -0.807954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86650077     iterations=    11 aa     0.506427        -1.92175        -1.55634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.52247287     iterations=     9 aa      2.35095        0.234316        0.449996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83680368     iterations=    18 aa    -0.487613        0.747705        -2.71081    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02296878     iterations=     9 aa     -1.86698         1.18963        -1.29992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06903557     iterations=    11 aa      1.02658        0.822300         2.76453    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.12261125     iterations=     7 aa    -0.864032         1.09485         2.57052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09651671     iterations=    12 aa     0.795070         1.02213        -2.41080    
guidesymopt> BEST orientation guidesym value     -21.12261125     for aa    -0.8640322082         1.094853558         2.570523057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2951173     RMS=    0.5692567164E-02
guidesymcheck> mean and sd:         0.3780425710        0.4083793294 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3653405015        0.4180574912 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6229546897        3.1959772895       -3.4597274439
      36        2.1692628101        3.1790521193       -3.4392141329
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70890 E=     -120.8460706321 steps=   65 RMS= 0.59866E-02                               t=     4236.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70891 E=     -121.2963142853 steps=   57 RMS= 0.69163E-02                               t=     4236.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70892 E=    -121.300126079618     steps=   55 RMS= 0.70424E-02 Markov E=    -121.295117335600     t=     4236.9
guidesymopt> initial guidesym value for identity orientation=    -19.87004390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98005714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93776477     iterations=    21 aa    -0.610926       -0.906169E-01   -0.539263    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95151981     iterations=     8 aa     -1.42963        0.138920        0.191909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75733636     iterations=     8 aa    -0.451448       -0.717498       -0.165722    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11234534     iterations=     9 aa     -2.33512        0.474687        -1.07689    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03249178     iterations=    16 aa     0.863869         1.96736        0.427394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92267868     iterations=    14 aa     -1.80054        0.756875         1.74060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64288741     iterations=    10 aa     0.578504        0.376153E-01     1.87149    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02025727     iterations=    31 aa    -0.975190        0.279542        -1.69506    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55572537     iterations=    13 aa     0.810761E-01     1.86063        -1.60197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72975988     iterations=    14 aa      1.45762       -0.399718       -0.244992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61741752     iterations=    12 aa    -0.228408        0.926291        -1.81398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03249178     iterations=     9 aa      2.29174       -0.185138       -0.990901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15705541     iterations=    12 aa     0.967401         2.34398        -1.08794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42826658     iterations=    17 aa      1.17317         1.04217         1.87516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15705541     iterations=    16 aa     0.773836       -0.468673        0.565032    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67039844     iterations=     8 aa     0.546177        -1.22650        0.239334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97976613     iterations=     9 aa     -3.00280        0.520186        0.209860E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93776477     iterations=    14 aa      2.47008       -0.968405       -0.598630    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95151981     iterations=     9 aa      1.70544        0.407429        0.661947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16245953     iterations=    12 aa     -2.04112        -1.81834        -1.43656    
guidesymopt> BEST orientation guidesym value     -21.11234534     for aa     -2.335116576        0.4746874760        -1.076894602     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3001261     RMS=    0.7042391291E-02
guidesymcheck> mean and sd:         0.3668941536        0.4135269079 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.6452443252        1.6452443252       -3.4382808990
      36        2.1937879092        2.1937879092       -3.4257951112
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70893 E=     -120.8460296931 steps=   61 RMS= 0.66696E-02                               t=     4236.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70894 E=     -121.2979536801 steps=   50 RMS= 0.60787E-02                               t=     4237.0
guidesymcheck> mean and sd:         0.3805293985        0.4026167160 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70895 E=    -120.655869357344     steps=  101 RMS= 0.69439E-02 Markov E=    -121.300126079618     t=     4237.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70896 E=    -120.730102299265     steps=   71 RMS= 0.60685E-02 Markov E=    -121.300126079618     t=     4237.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70897 E=    -119.050181617885     steps=  100 RMS= 0.75307E-02 Markov E=    -121.300126079618     t=     4237.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70898 E=    -121.362621757173     steps=   90 RMS= 0.78436E-02 Markov E=    -121.300126079618     t=     4237.2
guidesymopt> initial guidesym value for identity orientation=    -19.73464620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07071121    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.07071121     iterations=    17 aa     -1.18765       -0.506110         1.96068    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.78795897     iterations=     9 aa      1.47565        0.848960E-01    0.134862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63796763     iterations=     8 aa     0.217387        0.607017        -1.24051    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.12987998     iterations=     6 aa      2.41649        0.134941         1.02598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82000551     iterations=     9 aa     0.791920         1.21136       -0.396937    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.13086260     iterations=    13 aa     -2.12855        0.830298        0.519765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08810601     iterations=     6 aa    -0.285169         1.62936        0.159416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83389941     iterations=     9 aa     0.398526       -0.581471E-01   -0.515810E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03412988     iterations=    12 aa      1.16068       -0.335416        -1.95083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34286578     iterations=    14 aa      1.32721         1.69591        0.223289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12987998     iterations=     8 aa    -0.716344        -2.29743       -0.999373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99712154     iterations=    11 aa      1.03584        0.324794         1.54041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34286578     iterations=    17 aa      2.23490        -1.02629        -1.21862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06757148     iterations=     7 aa    -0.609729       -0.466454E-01   -0.667281    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08810601     iterations=    15 aa     -1.46349       -0.956574        -1.65431    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03412988     iterations=     9 aa    -0.121551        -2.25557        0.810303    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68743919     iterations=    15 aa     -1.89535        -1.08372        -1.59556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.40951261     iterations=     8 aa     0.228543        0.711286       -0.542252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07071121     iterations=     9 aa      1.58073        -1.34858       -0.442659E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83716112     iterations=    11 aa    -0.564440        -2.71922        -1.21895    
guidesymopt> BEST orientation guidesym value     -21.03412988     for aa    -0.1215513199        -2.255573809        0.8103032017     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3626218     RMS=    0.7843591356E-02
guidesymcheck> mean and sd:         0.3920870612        0.4413577977 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.8645115999        1.8645115999       -3.4831963938
      36        2.3474164144        2.3474164144       -3.3916151502
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70899 E=     -121.1768674621 steps=   67 RMS= 0.69412E-02                               t=     4237.2
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70900 E=     -121.3630900002 steps=   55 RMS= 0.52912E-02                               t=     4237.3
guidesymcheck> mean and sd:         0.4224968964        0.4894454323 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.7193295800        4.5838411798       -3.4878637949
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70901 E=    -119.809936360164     steps=   65 RMS= 0.68406E-02 Markov E=    -121.362621757173     t=     4237.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70902 E=    -120.355189511221     steps=   62 RMS= 0.62867E-02 Markov E=    -121.362621757173     t=     4237.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70903 E=    -121.361949799050     steps=   46 RMS= 0.68163E-02 Markov E=    -121.362621757173     t=     4237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70904 E=    -120.868152756579     steps=   57 RMS= 0.61882E-02 Markov E=    -121.361949799050     t=     4237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70905 E=    -120.022769170532     steps=   73 RMS= 0.78658E-02 Markov E=    -121.361949799050     t=     4237.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70906 E=    -120.667049205465     steps=  100 RMS= 0.63012E-02 Markov E=    -121.361949799050     t=     4237.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70907 E=    -120.352834705126     steps=  147 RMS= 0.60842E-02 Markov E=    -121.361949799050     t=     4237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70908 E=    -119.151948724830     steps=  100 RMS= 0.77505E-02 Markov E=    -121.361949799050     t=     4237.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70909 E=    -121.073835791102     steps=   67 RMS= 0.56292E-02 Markov E=    -121.361949799050     t=     4237.7
guidesymopt> initial guidesym value for identity orientation=    -19.93971271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50643378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97574692     iterations=     8 aa    -0.768121         1.86449        -2.07279    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33393533     iterations=    10 aa      1.00743        -1.65805        -1.18698    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50643378     iterations=    14 aa     0.535435        -2.18310       -0.754569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15108261     iterations=    18 aa     0.969393         2.51877        0.546583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33393533     iterations=    15 aa     0.868255        -1.78137        -1.30655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26137433     iterations=    13 aa    -0.403525E-01    -1.14102        -1.91252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05116150     iterations=    12 aa      1.17006         2.76504        0.345400E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35622915     iterations=     8 aa     -1.01125        0.242102         1.26654    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01564365     iterations=    15 aa     0.110583       -0.193171        -1.32350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33393533     iterations=     7 aa      1.76114        0.413103        0.589800    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97381907     iterations=     8 aa     0.678021        0.766415        0.103890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08533435     iterations=    18 aa     -2.19778        0.209928         1.91459    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01564365     iterations=    10 aa     0.183574        0.190813         2.37221    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08533435     iterations=    15 aa      1.00439         1.49387       -0.974473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50643378     iterations=    12 aa     0.888438         1.18663        -2.72549    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50643378     iterations=    26 aa    -0.313067         1.00726        -1.10258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39226243     iterations=     6 aa     0.201060         2.27819        0.795493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77991149     iterations=     5 aa    -0.809586       -0.593724         1.08606    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35622915     iterations=    11 aa    -0.606251        0.750055        0.646589E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05424424     iterations=    12 aa     0.610709        0.228055       -0.903266    
guidesymopt> BEST orientation guidesym value     -20.97381907     for aa     0.6780214836        0.7664153226        0.1038902324     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0738358     RMS=    0.5629229465E-02
guidesymcheck> mean and sd:         0.4219882150        0.4007350855 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6883267072        1.6883267072       -3.6494223286
guidesymcheck> mean and sd:         0.4108195365        0.4044942269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7978980308        2.9354180295       -3.4754947526
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70910 E=    -119.945976949725     steps=   58 RMS= 0.67256E-02 Markov E=    -121.073835791102     t=     4237.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70911 E=    -120.546972944680     steps=   98 RMS= 0.79872E-02 Markov E=    -121.073835791102     t=     4237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70912 E=    -120.233452374585     steps=   82 RMS= 0.67865E-02 Markov E=    -121.073835791102     t=     4237.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70913 E=    -119.360463624426     steps=  143 RMS= 0.75682E-02 Markov E=    -121.073835791102     t=     4237.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70914 E=    -119.542734856228     steps=   75 RMS= 0.77780E-02 Markov E=    -121.073835791102     t=     4238.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70915 E=    -121.326673946223     steps=   63 RMS= 0.70435E-02 Markov E=    -121.073835791102     t=     4238.0
guidesymopt> initial guidesym value for identity orientation=    -19.80543291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24057715    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91294818     iterations=     9 aa      2.59099        0.114323E-01     1.51971    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24057715     iterations=    18 aa    -0.184047         1.10085       -0.916605    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25261832     iterations=     7 aa     -2.23087       -0.250592       -0.787536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06118679     iterations=    11 aa    -0.445585       -0.391392        0.111909E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25261832     iterations=    18 aa      2.66522        -1.40965         1.59549    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25261832     iterations=    15 aa     -1.30221        -1.69485        0.133457    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25261832     iterations=    12 aa     -2.14612       -0.518720       -0.651269    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18933147     iterations=     9 aa     -1.31537         1.28026         1.03298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99363804     iterations=     9 aa     0.365354        -3.09265       -0.341617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.25261832     iterations=    13 aa    -0.484037         1.15547         2.08944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06118679     iterations=    14 aa    -0.611346       -0.111848        -1.03534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98436474     iterations=    12 aa     0.148637        0.401149E-02   -0.105972    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25261832     iterations=    12 aa     0.262012E-01     1.09866         1.35209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18933147     iterations=    23 aa     -1.41328       -0.920752        -1.72626    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25261832     iterations=     7 aa    -0.393941        -2.17933        0.678746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70592653     iterations=     6 aa     -2.73180        0.315987        0.385826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86479193     iterations=    10 aa     -1.45595        -1.36108        -1.66482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.61673978     iterations=    10 aa     0.268896        0.663848        -2.31659    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25261832     iterations=    10 aa    -0.769080        -2.03157        0.473575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98956736     iterations=    13 aa     -1.21105         2.06440       -0.116502    
guidesymopt> BEST orientation guidesym value     -21.25261832     for aa     -2.146121313       -0.5187197671       -0.6512688488     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3266739     RMS=    0.7043467066E-02
guidesymcheck> mean and sd:         0.3841948105        0.4388767979 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.0568537481        2.0568537481       -3.4679169276
      36        2.1129943212        2.1129943212       -3.4665326125
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70916 E=     -121.1767529747 steps=   69 RMS= 0.74612E-02                               t=     4238.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70917 E=     -121.3607567837 steps=   49 RMS= 0.78289E-02                               t=     4238.1
guidesymcheck> mean and sd:         0.3548791999        0.3502801151 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4130043727        1.5329852898       -3.3672353552
      19        1.5087369248        3.5655906729       -3.4816020812
guidesymcheck> suggest replacing atom       19 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70918 E=     -120.6980910714 steps=   63 RMS= 0.72230E-02                               t=     4238.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70919 E=     -120.8587925414 steps=  105 RMS= 0.70830E-02                               t=     4238.2
guidesymcheck> new minimum improves the energy from     -121.3266739     to     -121.3607568    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70920 E=    -121.360378776697     steps=   76 RMS= 0.62404E-02 Markov E=    -121.360756783708     t=     4238.3
guidesymopt> initial guidesym value for identity orientation=    -19.77516179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22370794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22001919     iterations=    14 aa      2.14310        0.493549       -0.589060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07172919     iterations=    16 aa     -2.25418        -1.30369         1.33562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07172919     iterations=    20 aa      1.13510        0.451329         2.15395    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.22370794     iterations=    12 aa    -0.783317        -2.31374        -1.26866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97055125     iterations=    10 aa      1.01435        -1.36102        -1.40480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06858508     iterations=     9 aa      1.64600        0.733750        0.885348    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06858508     iterations=    10 aa      1.32873         1.44969         1.44157    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22001919     iterations=     8 aa    -0.147406        -1.07164         1.26737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71446237     iterations=    19 aa      1.47074        -2.92476        0.600162    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18526002     iterations=    16 aa      2.39762        0.508863E-01    0.975483    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.24240624     iterations=    10 aa      1.39567        -2.16763         1.37328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02873610     iterations=    13 aa     0.754538         1.31423         2.80717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97815383     iterations=     9 aa     -2.97469       -0.154153        0.547046E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85855796     iterations=     8 aa     0.728877         1.23697       -0.353912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22001919     iterations=    10 aa    -0.765359       -0.647463       -0.642376E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85855796     iterations=     8 aa     0.821833        -1.66410         1.12490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07172919     iterations=    22 aa     -1.11070       -0.990870        -2.82298    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07172919     iterations=    15 aa      1.10769        0.137199         1.70702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18526002     iterations=    14 aa    -0.759742        0.573129        0.477174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21352628     iterations=    11 aa    -0.975700E-01     1.15206        -1.06098    
guidesymopt> BEST orientation guidesym value     -21.24240624     for aa      1.395670648        -2.167628952         1.373275207     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3603788     RMS=    0.6240393596E-02
guidesymcheck> mean and sd:         0.3825250995        0.4077417566 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.7581944869        1.7581944869       -3.3976165212
      19        1.8775578890        1.8775578890       -3.4856121577
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70921 E=     -121.3613591541 steps=   84 RMS= 0.76237E-02                               t=     4238.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70922 E=     -120.4541657859 steps=   55 RMS= 0.66771E-02                               t=     4238.4
guidesymcheck> mean and sd:         0.3626158693        0.3528596763 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.4999697603        1.6083835318       -3.5398669177
      19        1.5459604226        3.4235183116       -2.9866044503
guidesymcheck> suggest replacing atom       19 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70923 E=     -120.7157015273 steps=   76 RMS= 0.55531E-02                               t=     4238.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70924 E=     -120.7467911506 steps=   67 RMS= 0.65494E-02                               t=     4238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70925 E=    -119.724462183328     steps=  121 RMS= 0.42961E-02 Markov E=    -121.360378776697     t=     4238.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70926 E=    -120.300588533604     steps=  102 RMS= 0.78034E-02 Markov E=    -121.360378776697     t=     4238.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70927 E=    -119.613309436097     steps=  112 RMS= 0.79653E-02 Markov E=    -121.360378776697     t=     4238.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70928 E=    -121.360955888877     steps=   52 RMS= 0.65519E-02 Markov E=    -121.360378776697     t=     4238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70929 E=    -118.725666157140     steps=   89 RMS= 0.74330E-02 Markov E=    -121.360955888877     t=     4238.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70930 E=    -120.296748375883     steps=   81 RMS= 0.58658E-02 Markov E=    -121.360955888877     t=     4238.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70931 E=    -120.413026934463     steps=   78 RMS= 0.68144E-02 Markov E=    -121.360955888877     t=     4238.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70932 E=    -121.130880861848     steps=   63 RMS= 0.76622E-02 Markov E=    -121.360955888877     t=     4238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70933 E=    -121.363103482925     steps=   58 RMS= 0.53279E-02 Markov E=    -121.360955888877     t=     4238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70934 E=    -121.360190629674     steps=   59 RMS= 0.56045E-02 Markov E=    -121.363103482925     t=     4238.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70935 E=    -119.891895009680     steps=  114 RMS= 0.70755E-02 Markov E=    -121.360190629674     t=     4239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70936 E=    -121.362900581311     steps=   44 RMS= 0.56170E-02 Markov E=    -121.360190629674     t=     4239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70937 E=    -120.741296471800     steps=   59 RMS= 0.69635E-02 Markov E=    -121.362900581311     t=     4239.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70938 E=    -120.442428038353     steps=   87 RMS= 0.57503E-02 Markov E=    -121.362900581311     t=     4239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70939 E=    -120.710826178673     steps=   75 RMS= 0.67000E-02 Markov E=    -121.362900581311     t=     4239.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70940 E=    -120.729927357472     steps=   74 RMS= 0.67223E-02 Markov E=    -121.362900581311     t=     4239.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70941 E=    -120.296952786606     steps=  108 RMS= 0.63317E-02 Markov E=    -121.362900581311     t=     4239.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70942 E=    -121.362765012016     steps=   66 RMS= 0.78579E-02 Markov E=    -121.362900581311     t=     4239.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70943 E=    -120.944755491634     steps=   65 RMS= 0.62717E-02 Markov E=    -121.362765012016     t=     4239.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70944 E=    -121.354351828444     steps=   49 RMS= 0.63911E-02 Markov E=    -121.362765012016     t=     4239.4
guidesymopt> initial guidesym value for identity orientation=    -19.75074098    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88629552    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09241100     iterations=    18 aa     0.638145         2.01256        -2.56432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07676602     iterations=     9 aa     0.484305E-02     2.68354        0.672537    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80115032     iterations=     9 aa     0.324322        0.350042         1.88384    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41694123     iterations=    14 aa     -1.09821        0.817294        -2.44059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85163122     iterations=    11 aa     0.196007       -0.142765        -3.06668    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.41694123     iterations=     9 aa     0.449097        -1.18531         2.14586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11715364     iterations=    17 aa      2.38928       -0.326017E-01    0.960084    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08719661     iterations=    21 aa     0.640168        -2.31413         1.12662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41694123     iterations=     9 aa    -0.587173       -0.825906        0.398283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01449277     iterations=    12 aa     -1.29879        -1.94526        -1.57234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41694123     iterations=    12 aa    -0.994577       -0.295575       -0.813437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09828470     iterations=    15 aa      2.56986       -0.498997       -0.476064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88629552     iterations=     9 aa    -0.867487       -0.132975        0.953403    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08719661     iterations=    13 aa      1.13904       -0.177701        -1.73030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14720521     iterations=     7 aa    -0.304432E-01     1.66117       -0.704012E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86170621     iterations=     6 aa     -1.38032        0.884872        -1.23650    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41694123     iterations=    13 aa     0.453107         2.18115        0.723186    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.08719661     iterations=    10 aa     -2.32912        0.663310        -1.16171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08917982     iterations=    14 aa     -1.15069       -0.663314         2.19069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85163122     iterations=    14 aa     0.111090        0.112478       -0.233335    
guidesymopt> BEST orientation guidesym value     -21.08719661     for aa     -2.329117033        0.6633100182        -1.161711065     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3543518     RMS=    0.6391133845E-02
guidesymcheck> mean and sd:         0.3928439239        0.4187179299 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8367398247        1.8367398247       -3.3497415240
      19        1.8920435173        1.8920435173       -3.4835514355
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70945 E=     -121.3625406882 steps=   58 RMS= 0.76070E-02                               t=     4239.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70946 E=     -120.4527201958 steps=   66 RMS= 0.78192E-02                               t=     4239.5
guidesymcheck> mean and sd:         0.4158276700        0.4709439684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.7098802813        4.6019237986       -2.9785078631
guidesymcheck> new minimum improves the energy from     -121.3543518     to     -121.3625407    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70947 E=    -120.177954234189     steps=   98 RMS= 0.63519E-02 Markov E=    -121.362540688190     t=     4239.5
guidesymopt> initial guidesym value for identity orientation=    -19.74251578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14824473    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09916949     iterations=    18 aa     -2.28045       -0.871047E-01   -0.857735    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09916949     iterations=    12 aa      1.15645       -0.529814        -2.20868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14824473     iterations=    16 aa    -0.858384        0.477394        0.769680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93802147     iterations=     8 aa     0.339675        -1.17249        0.423727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95703558     iterations=     9 aa      2.93335        0.133769       -0.370194E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09916949     iterations=    15 aa    -0.792067        -2.03356        0.458364    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09916949     iterations=    11 aa      1.91512        -1.95636         1.48650    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12456072     iterations=    12 aa     -1.35035        0.256222        0.111872E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43860887     iterations=    17 aa      1.30647        -1.04646         3.01822    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89314332     iterations=    10 aa    -0.994593        -2.70076        -1.26946    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85652877     iterations=    12 aa    -0.119263        -3.00832        0.135854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11904885     iterations=    13 aa     -1.04100        0.298381        0.796088    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82617338     iterations=    14 aa     0.391300       -0.100954       -0.261424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89314332     iterations=    12 aa      1.87647         1.77673         1.01890    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02305611     iterations=    12 aa     -1.37667        0.235928E-01     1.48964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13204645     iterations=     9 aa     0.964358         1.48611       -0.955754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96885680     iterations=    12 aa     0.858842       -0.163892         1.64775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93802147     iterations=    10 aa     -1.66204       -0.266546        -2.41686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12456072     iterations=     9 aa     -1.19795        0.722069       -0.581622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95703558     iterations=    10 aa      2.07441         2.12450        0.181210    
guidesymopt> BEST orientation guidesym value     -21.09916949     for aa     -2.280449919       -0.8710474210E-01   -0.8577349440     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3625407     RMS=    0.6351924064E-02
guidesymcheck> mean and sd:         0.3948319286        0.4457034981 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.9475092023        1.9475092023       -3.4850103587
      36        2.2460377975        2.2460377975       -3.3941400900
guidesymcheck> suggest replacing atom       36 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70948 E=     -121.1767236381 steps=   73 RMS= 0.77399E-02                               t=     4239.6
guidesymcheck> suggest replacing atom       19 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70949 E=     -121.3623918256 steps=   52 RMS= 0.75991E-02                               t=     4239.6
guidesymcheck> mean and sd:         0.4150754631        0.4755797807 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.6941459486        4.6416551509       -3.4873432118
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70950 E=    -121.362635492877     steps=   53 RMS= 0.68567E-02 Markov E=    -121.362540688190     t=     4239.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70951 E=    -121.130439573942     steps=   80 RMS= 0.76751E-02 Markov E=    -121.362635492877     t=     4239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70952 E=    -121.360479068755     steps=   59 RMS= 0.57704E-02 Markov E=    -121.362635492877     t=     4239.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70953 E=    -121.301162923550     steps=  120 RMS= 0.31796E-02 Markov E=    -121.360479068755     t=     4239.8
guidesymopt> initial guidesym value for identity orientation=    -19.90812190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27425990    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12898885     iterations=    11 aa      2.16981        0.434155        -1.85471    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27425990     iterations=     9 aa     -2.01870         1.84369        -1.47000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12898885     iterations=    11 aa    -0.562962        -1.33319       -0.660366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84199293     iterations=    17 aa      1.39620        0.722044        0.972003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32114318     iterations=     9 aa    -0.989897        0.204668         1.32870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38654676     iterations=    18 aa    -0.918285       -0.185187       -0.905495    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91812807     iterations=     8 aa    -0.128835       -0.197470         2.31541    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04570624     iterations=    14 aa     0.300607E-01    0.175863         2.93439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68613721     iterations=     9 aa    -0.288330         1.24690        0.111681    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38654676     iterations=    16 aa     0.438131        -1.09037         2.31445    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15583951     iterations=     9 aa     0.231608         2.62762        0.718890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12898885     iterations=     8 aa      1.98865        0.699645        -1.70013    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32114318     iterations=    31 aa      2.26760       -0.508149        0.755528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38654676     iterations=    10 aa    -0.996894        0.545313        -2.17493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12898885     iterations=    11 aa     -1.96801       -0.143253        -2.30302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12898885     iterations=    34 aa      1.06015         1.47563       -0.907318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04570624     iterations=     9 aa      3.03774        -1.17339        0.582873E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65466951     iterations=     7 aa     -1.84512        -1.73694       -0.378806E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32114318     iterations=    15 aa      2.31794         1.46921         1.37347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38654676     iterations=    15 aa      2.09819        0.840163       -0.329210    
guidesymopt> BEST orientation guidesym value     -21.27425990     for aa     -2.333330876        0.6478984022        -1.137989628     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3011629     RMS=    0.3179561201E-02
guidesymcheck> mean and sd:         0.3653151011        0.3956374862 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8129967832        1.8129967832       -3.4793366493
guidesymcheck> mean and sd:         0.4005368825        0.4371374865 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70954 E=    -121.126246712789     steps=   89 RMS= 0.79187E-02 Markov E=    -121.301162923550     t=     4239.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70955 E=    -121.117403432476     steps=   56 RMS= 0.74340E-02 Markov E=    -121.301162923550     t=     4239.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70956 E=    -120.195788816999     steps=  116 RMS= 0.76066E-02 Markov E=    -121.301162923550     t=     4240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70957 E=    -121.300877408325     steps=   77 RMS= 0.49317E-02 Markov E=    -121.301162923550     t=     4240.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70958 E=    -121.351067431580     steps=   55 RMS= 0.78727E-02 Markov E=    -121.300877408325     t=     4240.1
guidesymopt> initial guidesym value for identity orientation=    -19.88348126    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93831785    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31254358     iterations=    13 aa     0.570418         1.15219        -2.00458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10019492     iterations=    11 aa      2.02556        0.644003        -1.81522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30468612     iterations=    11 aa    -0.348682       -0.872968        0.905960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30468612     iterations=    24 aa      1.85802         1.24944       -0.120599    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30468612     iterations=    18 aa      2.26141        0.408163       -0.559552    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.40401160     iterations=    12 aa     0.884748        0.469354       -0.551527    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01484978     iterations=    19 aa     -1.68342        -2.71019       -0.291823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30468612     iterations=    20 aa      2.37420       -0.481123       -0.924951    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07396323     iterations=    27 aa     -1.59025         1.48715        0.208236E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30468612     iterations=    19 aa     -1.63244         2.23728         1.34330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10019492     iterations=    15 aa      2.25484        0.291182        -2.00389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30468612     iterations=    10 aa      2.37456       -0.335493       -0.871034    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40401160     iterations=    15 aa     0.166738         1.03615         1.13708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93831785     iterations=    12 aa     0.945662E-03    0.951287E-01     1.78436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30468612     iterations=     9 aa      2.19648        -1.42674        -1.21991    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.40401160     iterations=    17 aa     -1.24188        -1.76805        0.196519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30468612     iterations=    20 aa    -0.857981       -0.334932       -0.615156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31254358     iterations=    10 aa     -1.14297        0.150293         1.38802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89285796     iterations=     8 aa    -0.709599        -2.49372        -1.50497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93784184     iterations=    15 aa     0.801936E-01    0.732872E-01     1.58015    
guidesymopt> BEST orientation guidesym value     -21.40401160     for aa     0.1667379486         1.036148929         1.137077262     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3510674     RMS=    0.7872746028E-02
guidesymcheck> mean and sd:         0.3651240941        0.3915156570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7413024089        1.7413024089       -3.3071506455
guidesymcheck> mean and sd:         0.3482694420        0.3694718524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7329304066        3.1506101390       -3.4701865910
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70959 E=    -120.375721491664     steps=   82 RMS= 0.71877E-02 Markov E=    -121.351067431580     t=     4240.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70960 E=    -120.656729191020     steps=  254 RMS= 0.37943E-02 Markov E=    -121.351067431580     t=     4240.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70961 E=    -120.248415660722     steps=   68 RMS= 0.64724E-02 Markov E=    -121.351067431580     t=     4240.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70962 E=    -121.351214176869     steps=   65 RMS= 0.52987E-02 Markov E=    -121.351067431580     t=     4240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70963 E=    -121.352128183808     steps=   50 RMS= 0.39853E-02 Markov E=    -121.351214176869     t=     4240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70964 E=    -121.351919756698     steps=   47 RMS= 0.54966E-02 Markov E=    -121.352128183808     t=     4240.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70965 E=    -120.111952396784     steps=   96 RMS= 0.63303E-02 Markov E=    -121.351919756698     t=     4240.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70966 E=    -120.110938327440     steps=   86 RMS= 0.76597E-02 Markov E=    -121.351919756698     t=     4240.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70967 E=    -119.362962153356     steps=   93 RMS= 0.62262E-02 Markov E=    -121.351919756698     t=     4240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70968 E=    -121.351309687555     steps=   56 RMS= 0.59806E-02 Markov E=    -121.351919756698     t=     4240.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70969 E=    -121.366512232109     steps=   72 RMS= 0.50580E-02 Markov E=    -121.351309687555     t=     4240.7
guidesymopt> initial guidesym value for identity orientation=    -19.92345926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55931501    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89359844     iterations=     9 aa      1.67508       -0.340849       -0.295912E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26910290     iterations=    16 aa    -0.186060E-01     1.02822        -1.13658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94060082     iterations=    11 aa     -1.10592        0.762953        -1.98031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26910290     iterations=    17 aa    -0.733824        0.641866        0.394020    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.55931501     iterations=    24 aa     0.572005        0.799648        0.302026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99616434     iterations=    10 aa     0.880941E-01   -0.573987E-01   -0.310324    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94060082     iterations=     8 aa     0.760665        -1.42259         2.63055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99616434     iterations=    12 aa     -3.01744        0.378674        0.466928E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90855576     iterations=     7 aa     -1.74404       -0.153978        -2.54838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94772194     iterations=    10 aa      1.30875         1.11551        -1.31365    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26910290     iterations=     9 aa    -0.615680        0.747452        0.938653E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04212240     iterations=    10 aa    -0.873388        0.975890        0.432467    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.55931501     iterations=    13 aa     -1.21435        0.990711         2.92663    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.55931501     iterations=    19 aa     0.475920        0.869806        0.522668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93395424     iterations=    10 aa      1.55961        -2.59959       -0.197882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01450802     iterations=    15 aa     0.656837         2.00014        0.548927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99616434     iterations=    12 aa     0.457698E-01   -0.105375        -1.47627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04212240     iterations=     8 aa      2.04550       -0.285257         1.27839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85391506     iterations=    17 aa    -0.638171        -1.26193        -2.67626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83192541     iterations=    13 aa    -0.395035         1.43431        -1.08895    
guidesymopt> BEST orientation guidesym value     -21.55931501     for aa     0.5720046828        0.7996482405        0.3020258877     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3665122     RMS=    0.5057966072E-02
guidesymcheck> mean and sd:         0.3267917537        0.3649843392 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4478459479        1.4478459479       -3.3890247649
      56        1.5966741593        1.5966741593       -3.2638689890
guidesymcheck> suggest replacing atom       56 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70970 E=     -120.8583593743 steps=   68 RMS= 0.60347E-02                               t=     4240.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70971 E=     -121.3686051069 steps=  106 RMS= 0.74428E-02                               t=     4240.8
guidesymcheck> mean and sd:         0.3307251055        0.4093074441 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.5864051079        4.0342510558       -3.3343830927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70972 E=    -120.794296533842     steps=  104 RMS= 0.64777E-02 Markov E=    -121.366512232109     t=     4240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70973 E=    -121.207182268341     steps=  100 RMS= 0.73823E-02 Markov E=    -121.366512232109     t=     4240.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70974 E=    -121.359373447125     steps=  120 RMS= 0.75568E-02 Markov E=    -121.366512232109     t=     4241.0
guidesymopt> initial guidesym value for identity orientation=    -20.02296446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66884784    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.66884784     iterations=    14 aa     0.377972        -2.34257         1.05566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09392539     iterations=     9 aa     -1.01664        0.461916        -1.84279    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.66884784     iterations=    17 aa     0.315576        0.979259        0.909314    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10086337     iterations=    14 aa     -1.22258        0.985065       -0.655618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06986235     iterations=    14 aa      1.30988         1.18788        -1.99870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82209584     iterations=     8 aa     0.238771       -0.626787       -0.815072    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80027486     iterations=    12 aa      1.03061         1.18876        0.448014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43281870     iterations=    12 aa     0.772730         1.11599        -2.18887    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10086337     iterations=    11 aa      1.29245         1.37487         1.60340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10086337     iterations=    16 aa      1.13188         1.62032         1.79119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27526614     iterations=    23 aa      1.44971        -1.31985        0.498845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27526614     iterations=     8 aa     -1.41284        0.142202         1.73590    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17203860     iterations=    15 aa     0.406695E-02    -1.28141       -0.127949E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21365774     iterations=     9 aa      2.19665         1.66907        -1.43622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43281870     iterations=    15 aa    -0.339972         1.02247       -0.568056    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90876467     iterations=     9 aa     -1.00519        0.221450       -0.696773    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.66884784     iterations=    12 aa      1.06713        0.660950E-01    -1.27610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83623626     iterations=    17 aa     0.684429        0.310960         2.90489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97903971     iterations=    13 aa     -2.93363       -0.550297        0.864956E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43281870     iterations=    16 aa     0.614730        -2.01518       -0.411551    
guidesymopt> BEST orientation guidesym value     -21.66884784     for aa     -2.317807071        0.6210104870        -1.105967284     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3593734     RMS=    0.7556829907E-02
guidesymcheck> mean and sd:         0.2962914358        0.3015659318 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3508052769        0.4543222709 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.4707158636        3.4642884980       -3.7410668808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70975 E=    -121.360226409428     steps=   59 RMS= 0.46665E-02 Markov E=    -121.359373447125     t=     4241.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70976 E=    -119.324163558686     steps=   65 RMS= 0.60033E-02 Markov E=    -121.360226409428     t=     4241.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70977 E=    -120.664041465626     steps=   98 RMS= 0.56549E-02 Markov E=    -121.360226409428     t=     4241.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70978 E=    -121.359350189859     steps=   65 RMS= 0.69112E-02 Markov E=    -121.360226409428     t=     4241.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70979 E=    -120.909049625488     steps=   90 RMS= 0.70447E-02 Markov E=    -121.359350189859     t=     4241.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70980 E=    -119.759012487796     steps=   75 RMS= 0.68197E-02 Markov E=    -121.359350189859     t=     4241.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70981 E=    -119.822360528093     steps=  123 RMS= 0.61936E-02 Markov E=    -121.359350189859     t=     4241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70982 E=    -121.359897002674     steps=   53 RMS= 0.55535E-02 Markov E=    -121.359350189859     t=     4241.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70983 E=    -120.887545065405     steps=   93 RMS= 0.42465E-02 Markov E=    -121.359897002674     t=     4241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70984 E=    -120.608170928447     steps=   88 RMS= 0.77137E-02 Markov E=    -121.359897002674     t=     4241.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70985 E=    -120.047166235624     steps=   75 RMS= 0.77486E-02 Markov E=    -121.359897002674     t=     4241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70986 E=    -120.743012332917     steps=   82 RMS= 0.55211E-02 Markov E=    -121.359897002674     t=     4241.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70987 E=    -120.879214450709     steps=   48 RMS= 0.73302E-02 Markov E=    -121.359897002674     t=     4241.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70988 E=    -120.236209295236     steps=  177 RMS= 0.58277E-02 Markov E=    -121.359897002674     t=     4241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70989 E=    -121.004687426620     steps=   64 RMS= 0.57955E-02 Markov E=    -121.359897002674     t=     4241.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70990 E=    -120.690100376147     steps=   79 RMS= 0.75965E-02 Markov E=    -121.359897002674     t=     4241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70991 E=    -121.360028887513     steps=   58 RMS= 0.69771E-02 Markov E=    -121.359897002674     t=     4241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70992 E=    -119.963212678842     steps=   87 RMS= 0.79433E-02 Markov E=    -121.360028887513     t=     4241.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70993 E=    -121.422751285018     steps=   64 RMS= 0.73569E-02 Markov E=    -121.360028887513     t=     4242.0
guidesymopt> initial guidesym value for identity orientation=    -19.94945398    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.01862698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80133138     iterations=     8 aa      2.22864        0.224866        0.171291E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32097651     iterations=    11 aa     -1.65788         1.53354        0.158549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18691482     iterations=    27 aa      2.19000        -1.78437       -0.959797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18691482     iterations=    15 aa      1.23085        -2.87105        -1.06153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88132613     iterations=    14 aa     0.791700        -1.49074         1.56990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53308359     iterations=    13 aa    -0.359307        -1.24954       -0.502738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80133138     iterations=     9 aa      2.21454        0.343084        0.747308E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47011105     iterations=     7 aa      1.35740        -1.60826        0.746818E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95967768     iterations=     8 aa     0.402916        0.137347         1.83359    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.01862698     iterations=    14 aa     -2.24124       -0.217885       -0.746070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18691482     iterations=    12 aa    -0.744116         2.65556        0.898824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53308359     iterations=    17 aa      1.34490         1.47032        -1.01975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11027365     iterations=     9 aa     -1.20429        -1.38535         1.81879    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.01862698     iterations=    16 aa     0.537552        -2.34592         1.12013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20201441     iterations=     8 aa      1.21325       -0.555792        -1.40831    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18691482     iterations=     8 aa    -0.454758       -0.501625        0.362925    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32097651     iterations=    13 aa     -2.45773       -0.158523        0.959075    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.01862698     iterations=    19 aa      1.12467       -0.243212        -1.75782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95235070     iterations=    15 aa     0.747766E-02    0.187792E-01    -1.31593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11027365     iterations=    18 aa    -0.665899        -2.05679         2.31210    
guidesymopt> BEST orientation guidesym value     -22.01862698     for aa      1.124668841       -0.2432119953        -1.757816850     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4227513     RMS=    0.7356903357E-02
guidesymcheck> mean and sd:         0.2864111729        0.3442513115 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.3613714317        1.3613714317       -3.1986465237
guidesymcheck> mean and sd:         0.2848511637        0.3526570174 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.3613714317        1.3978956283       -3.6750038392
      11        1.4607262728        2.1607891206       -2.9628312327
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70994 E=     -121.0346861441 steps=   86 RMS= 0.57038E-02                               t=     4242.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      70995 E=     -120.7192124960 steps=   80 RMS= 0.71258E-02                               t=     4242.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70996 E=    -120.346146772311     steps=  115 RMS= 0.72319E-02 Markov E=    -121.422751285018     t=     4242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70997 E=    -120.188586452471     steps=   69 RMS= 0.65650E-02 Markov E=    -121.422751285018     t=     4242.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70998 E=    -121.449667488405     steps=   68 RMS= 0.68485E-02 Markov E=    -121.422751285018     t=     4242.2
guidesymopt> initial guidesym value for identity orientation=    -19.89586796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.79208660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94775144     iterations=    22 aa     0.676240E-01   -0.501486E-01     2.71249    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02209216     iterations=     9 aa      2.62610       -0.159762       -0.495314    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96413053     iterations=     9 aa     -1.71853         2.22298       -0.141010    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75306094     iterations=     7 aa    -0.168699        0.355614         2.53850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16510890     iterations=    12 aa      2.27173        -1.23957        -1.11472    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96413053     iterations=    11 aa     0.702314E-01   -0.372158        -1.51461    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.79208660     iterations=     6 aa    -0.389215         1.15439         2.06102    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86777794     iterations=     9 aa     0.992934         1.20869       -0.233377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94775144     iterations=     7 aa      2.42837         1.90680       -0.433294E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94775144     iterations=    19 aa     0.253811E-01   -0.628439E-01     1.61533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88041257     iterations=     6 aa     0.810212        -1.55114        -1.59849    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.79208660     iterations=    23 aa    -0.819990E-01     1.11673         1.61951    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88041257     iterations=     6 aa     -1.06017        -1.56537         1.52569    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.79208660     iterations=    19 aa     0.687846        0.708340        0.870364E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02209216     iterations=    12 aa    -0.500836       -0.317827       -0.731381E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.79208660     iterations=    14 aa      1.09640       -0.794492E-01    -1.50111    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84342236     iterations=    13 aa     -1.75149         1.35471         1.94837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06686798     iterations=    14 aa    -0.426822        -1.86003        0.233010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94775144     iterations=    11 aa     -2.95217        -1.19473        0.666959E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33402167     iterations=    18 aa    -0.224067         2.25133       -0.636395    
guidesymopt> BEST orientation guidesym value     -21.79208660     for aa      1.096395758       -0.7944919619E-01    -1.501114545     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4496675     RMS=    0.6848463752E-02
guidesymcheck> mean and sd:         0.3128816502        0.3808747918 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6117150380        1.6117150380       -3.7448005581
guidesymcheck> mean and sd:         0.3007303513        0.3569961671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.6381192417        2.1802622882       -2.8988375250
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      70999 E=    -120.168265163614     steps=  107 RMS= 0.69506E-02 Markov E=    -121.449667488405     t=     4242.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71000 E=    -120.127434273418     steps=  105 RMS= 0.77772E-02 Markov E=    -121.449667488405     t=     4242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71001 E=    -121.449331067796     steps=   60 RMS= 0.73251E-02 Markov E=    -121.449667488405     t=     4242.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71002 E=    -121.437275496661     steps=   96 RMS= 0.52715E-02 Markov E=    -121.449331067796     t=     4242.5
guidesymopt> initial guidesym value for identity orientation=    -19.84826941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.73290964    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76972013     iterations=     8 aa      2.92419        0.658860        0.865947    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.73290964     iterations=    14 aa     0.235329         1.01907         1.11795    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29801914     iterations=    19 aa     0.373610         1.04340        -2.06415    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91869663     iterations=    10 aa    -0.584637         1.88163         1.13773    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01599443     iterations=     8 aa      1.53903       -0.341266         2.23317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79618146     iterations=    10 aa      1.67810       -0.840154       -0.447084    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14349129     iterations=    14 aa    -0.484196         1.55279        0.437259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65343725     iterations=    14 aa    -0.320533        -1.12355        -1.83283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83775249     iterations=    15 aa     0.115952        -1.41345        -2.03282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91869663     iterations=    12 aa     -1.25729       -0.621217       -0.990119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65343725     iterations=     9 aa    -0.798764         2.02774       -0.415477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18155183     iterations=     7 aa      2.28162         1.39412        -1.01220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33775570     iterations=    13 aa    -0.928945        0.547276        -2.23796    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18682825     iterations=     8 aa    -0.151979       -0.816688        -1.07707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65343725     iterations=    11 aa     0.738432       -0.664443        0.188234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33775570     iterations=    10 aa    -0.647166       -0.545970        0.457236E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14349129     iterations=     9 aa     0.815372        -1.36607        0.819746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86225151     iterations=    14 aa    -0.367834         2.85833        0.311588    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.73290964     iterations=    16 aa     0.365760        0.953474        0.864929    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90347539     iterations=     7 aa      3.20587        0.345803        0.126378    
guidesymopt> BEST orientation guidesym value     -21.73290964     for aa     0.2353293696         1.019065574         1.117948731     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4372755     RMS=    0.5271520278E-02
guidesymcheck> mean and sd:         0.3418008654        0.3873417716 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.6005269783        1.6005269783       -3.5408771057
      34        1.7554352525        1.7554352525       -3.3240345216
guidesymcheck> suggest replacing atom       34 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71003 E=     -120.4798824368 steps=   81 RMS= 0.56140E-02                               t=     4242.6
guidesymcheck> suggest replacing atom       56 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71004 E=     -120.7019816190 steps=   46 RMS= 0.67610E-02                               t=     4242.6
guidesymcheck> mean and sd:         0.3470311882        0.3913653030 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.7415784824        2.2275331105       -2.8429013962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71005 E=    -118.722459798289     steps=   76 RMS= 0.64354E-02 Markov E=    -121.437275496661     t=     4242.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71006 E=    -119.761330462824     steps=   78 RMS= 0.72308E-02 Markov E=    -121.437275496661     t=     4242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71007 E=    -120.626135730794     steps=   70 RMS= 0.70677E-02 Markov E=    -121.437275496661     t=     4242.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71008 E=    -119.207080384776     steps=   89 RMS= 0.62562E-02 Markov E=    -121.437275496661     t=     4242.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71009 E=    -121.521575782410     steps=   58 RMS= 0.73582E-02 Markov E=    -121.437275496661     t=     4242.8
guidesymopt> initial guidesym value for identity orientation=    -19.97539521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72824168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26110853     iterations=    27 aa     -1.32580        -1.11339        -1.43264    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26110853     iterations=    20 aa     -1.49202         1.01204         1.38645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27061850     iterations=    13 aa     0.862994         2.09463        -1.41540    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.72824168     iterations=    18 aa    -0.642935        -2.15558        0.597838    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81674159     iterations=     8 aa      1.42834        -1.88858       -0.974567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43369851     iterations=     6 aa      2.37013        0.183278        0.990425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94119365     iterations=    11 aa    -0.283103E-01     1.61037        0.869897    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.72824168     iterations=    12 aa     0.881659        0.409796       -0.568539    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54023567     iterations=    10 aa      3.30753        0.476824        -1.49123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81674159     iterations=    13 aa    -0.460317         1.10607        -2.09694    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13583565     iterations=    10 aa     0.667862        -1.71755        -1.27886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54023567     iterations=    10 aa      1.85378         1.96045        -1.42960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54023567     iterations=     9 aa      1.32811         2.17666        -1.29500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26110853     iterations=    18 aa     -1.52000       -0.960926        -1.62500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23514545     iterations=     7 aa     -2.34785       -0.591736        0.227029E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27193249     iterations=     9 aa    -0.600185       -0.631125        0.236416    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05319337     iterations=    20 aa      1.72132        -2.41952        -2.18000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13583565     iterations=     8 aa      1.14190         1.78031         1.86750    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.72824168     iterations=    10 aa     0.282965        0.962302        0.995137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26110853     iterations=    14 aa      1.62345        0.964702        -1.61539    
guidesymopt> BEST orientation guidesym value     -21.72824168     for aa    -0.6429354514        -2.155583341        0.5978379194     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5215758     RMS=    0.7358184719E-02
guidesymcheck> mean and sd:         0.3033715830        0.3453582310 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.4261666267        1.4261666267       -3.3466259839
      11        1.6687922895        1.6687922895       -2.9910528590
guidesymcheck> suggest replacing atom       11 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71010 E=     -120.7858855540 steps=   61 RMS= 0.69626E-02                               t=     4242.9
guidesymcheck> suggest replacing atom       34 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71011 E=     -120.3122117617 steps=   86 RMS= 0.61267E-02                               t=     4242.9
guidesymcheck> mean and sd:         0.3347039787        0.4363381256 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      34        1.6635167811        3.0896834078       -2.4036180207
      53        2.5944163980        3.7432719242       -3.7694873101
guidesymcheck> suggest replacing atom       53 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71012 E=     -120.2036923354 steps=   79 RMS= 0.53183E-02                               t=     4243.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71013 E=     -121.1063946692 steps=   45 RMS= 0.59315E-02                               t=     4243.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71014 E=    -121.106226740457     steps=   82 RMS= 0.61680E-02 Markov E=    -121.521575782410     t=     4243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71015 E=    -121.011787228461     steps=   71 RMS= 0.65891E-02 Markov E=    -121.521575782410     t=     4243.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71016 E=    -121.310111214887     steps=   97 RMS= 0.70730E-02 Markov E=    -121.521575782410     t=     4243.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71017 E=    -119.912783691094     steps=  121 RMS= 0.65678E-02 Markov E=    -121.521575782410     t=     4243.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71018 E=    -119.190876699907     steps=  110 RMS= 0.56920E-02 Markov E=    -121.521575782410     t=     4243.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71019 E=    -121.237491307524     steps=   93 RMS= 0.68231E-02 Markov E=    -121.521575782410     t=     4243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71020 E=    -121.025195645357     steps=   88 RMS= 0.77640E-02 Markov E=    -121.521575782410     t=     4243.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71021 E=    -121.521857845224     steps=   54 RMS= 0.68669E-02 Markov E=    -121.521575782410     t=     4243.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71022 E=    -120.538830143787     steps=   69 RMS= 0.52836E-02 Markov E=    -121.521857845224     t=     4243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71023 E=    -119.434261225122     steps=  129 RMS= 0.51048E-02 Markov E=    -121.521857845224     t=     4243.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71024 E=    -120.764115874346     steps=   69 RMS= 0.76905E-02 Markov E=    -121.521857845224     t=     4243.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71025 E=    -120.711747477243     steps=  106 RMS= 0.69251E-02 Markov E=    -121.521857845224     t=     4243.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71026 E=    -121.521614705569     steps=   53 RMS= 0.78692E-02 Markov E=    -121.521857845224     t=     4243.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71027 E=    -120.187522768301     steps=  127 RMS= 0.54150E-02 Markov E=    -121.521614705569     t=     4243.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71028 E=    -120.921426326032     steps=   73 RMS= 0.75956E-02 Markov E=    -121.521614705569     t=     4243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71029 E=    -120.072878938810     steps=   76 RMS= 0.64486E-02 Markov E=    -121.521614705569     t=     4243.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71030 E=    -121.521736851721     steps=   55 RMS= 0.79064E-02 Markov E=    -121.521614705569     t=     4243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71031 E=    -121.521660754136     steps=   62 RMS= 0.76325E-02 Markov E=    -121.521736851721     t=     4243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71032 E=    -121.521555842336     steps=   56 RMS= 0.68699E-02 Markov E=    -121.521660754136     t=     4243.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71033 E=    -121.159976024198     steps=   78 RMS= 0.70253E-02 Markov E=    -121.521555842336     t=     4244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71034 E=    -121.196764653805     steps=  107 RMS= 0.64619E-02 Markov E=    -121.521555842336     t=     4244.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71035 E=    -120.047777525159     steps=  121 RMS= 0.69183E-02 Markov E=    -121.521555842336     t=     4244.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71036 E=    -120.056303758380     steps=   81 RMS= 0.70756E-02 Markov E=    -121.521555842336     t=     4244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71037 E=    -120.645091163706     steps=   79 RMS= 0.43682E-02 Markov E=    -121.521555842336     t=     4244.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71038 E=    -120.930056490952     steps=   90 RMS= 0.77060E-02 Markov E=    -121.521555842336     t=     4244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71039 E=    -121.521609862341     steps=   55 RMS= 0.69657E-02 Markov E=    -121.521555842336     t=     4244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71040 E=    -119.517131162743     steps=   67 RMS= 0.69470E-02 Markov E=    -121.521609862341     t=     4244.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71041 E=    -120.639960373127     steps=   77 RMS= 0.55021E-02 Markov E=    -121.521609862341     t=     4244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71042 E=    -120.803196765645     steps=   72 RMS= 0.66642E-02 Markov E=    -121.521609862341     t=     4244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71043 E=    -121.521351262563     steps=   54 RMS= 0.76659E-02 Markov E=    -121.521609862341     t=     4244.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71044 E=    -120.438914951423     steps=  123 RMS= 0.58884E-02 Markov E=    -121.521351262563     t=     4244.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71045 E=    -121.521899742146     steps=   98 RMS= 0.62089E-02 Markov E=    -121.521351262563     t=     4244.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71046 E=    -120.485655643864     steps=  167 RMS= 0.74741E-02 Markov E=    -121.521899742146     t=     4244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71047 E=    -121.078984696717     steps=   77 RMS= 0.74078E-02 Markov E=    -121.521899742146     t=     4244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71048 E=    -121.521881177020     steps=   51 RMS= 0.76983E-02 Markov E=    -121.521899742146     t=     4244.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71049 E=    -121.521885051135     steps=   56 RMS= 0.71157E-02 Markov E=    -121.521881177020     t=     4244.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71050 E=    -121.522020638052     steps=   73 RMS= 0.63125E-02 Markov E=    -121.521885051135     t=     4244.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71051 E=    -120.179930832223     steps=  110 RMS= 0.53842E-02 Markov E=    -121.522020638052     t=     4244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71052 E=    -120.700700874237     steps=   78 RMS= 0.74138E-02 Markov E=    -121.522020638052     t=     4244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71053 E=    -121.521666435418     steps=   52 RMS= 0.74408E-02 Markov E=    -121.522020638052     t=     4244.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71054 E=    -121.081169548632     steps=   68 RMS= 0.67035E-02 Markov E=    -121.521666435418     t=     4245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71055 E=    -121.521747336149     steps=   46 RMS= 0.56688E-02 Markov E=    -121.521666435418     t=     4245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71056 E=    -121.074811312219     steps=   57 RMS= 0.41823E-02 Markov E=    -121.521747336149     t=     4245.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71057 E=    -121.437085322980     steps=   65 RMS= 0.73939E-02 Markov E=    -121.521747336149     t=     4245.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71058 E=    -121.311156282394     steps=   87 RMS= 0.67386E-02 Markov E=    -121.521747336149     t=     4245.1
guidesymopt> initial guidesym value for identity orientation=    -20.25630267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37371378    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45337166     iterations=     9 aa     -1.11945       -0.825870E-01     1.59762    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.45337166     iterations=     9 aa    -0.168317        -2.30624       -0.930165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32982191     iterations=    11 aa     0.679597         2.37542       -0.696956    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40598200     iterations=    10 aa    -0.640471       -0.774519        0.228060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40598200     iterations=    19 aa     -1.11663        0.940280E-01    -1.52159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37371378     iterations=     8 aa     -3.06293       -0.157066       -0.565863E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32982191     iterations=    24 aa     -2.67237       -0.502313         1.08975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40598200     iterations=    16 aa     0.866583        -1.13566         2.59290    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31368602     iterations=    10 aa     -2.23009        0.613059        0.819515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90266746     iterations=     9 aa     0.715729       -0.477951         2.74567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02338913     iterations=     5 aa    -0.271406        -1.03600        -2.68023    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37681725     iterations=     6 aa    -0.236716         2.12523        -2.01044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41699491     iterations=    19 aa      2.11112        0.820898E-01    -2.19790    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00842336     iterations=    12 aa     0.391424         1.56347        0.344868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20728561     iterations=     9 aa      1.37955         2.20169         1.52756    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27321581     iterations=    10 aa    -0.588989         1.03319       -0.264475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31368602     iterations=    17 aa     0.338688         2.27057       -0.768510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87460085     iterations=    16 aa      2.61903        0.336294E-01    0.284379    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40598200     iterations=    12 aa     -1.14502        0.383187        -1.94131    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31368602     iterations=    10 aa     0.129399       -0.976753       -0.773843    
guidesymopt> BEST orientation guidesym value     -20.45337166     for aa     -1.119449228       -0.8258696484E-01     1.597617273     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3111563     RMS=    0.6738645240E-02
guidesymcheck> mean and sd:         0.5126443047        0.3525804020 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5293787414        0.3891283882 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71059 E=    -121.154713035819     steps=   75 RMS= 0.63926E-02 Markov E=    -121.311156282394     t=     4245.2
guidesymopt> initial guidesym value for identity orientation=    -20.06848917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42365037    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41026891     iterations=    14 aa    -0.856334         3.05397       -0.266619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36516972     iterations=     9 aa     0.352682        0.418068       -0.381907E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41026891     iterations=    11 aa     -2.90324        0.809977       -0.184917    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25004176     iterations=    12 aa      1.05710        -1.01255        -2.73562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42365037     iterations=     8 aa     0.225338        -2.22604       -0.708596    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17960216     iterations=    10 aa    -0.287846E-01    -1.20861        0.926071E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98541198     iterations=    19 aa     0.234317         1.97783       -0.541320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25017149     iterations=    18 aa      1.76937         1.41919         1.33681    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95679761     iterations=    11 aa     -1.47185         1.09540        -2.16501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23564884     iterations=    19 aa     0.714008       -0.148455         1.11129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42365037     iterations=     6 aa      2.13577       -0.611918        0.647298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71812068     iterations=     8 aa     0.850937        -1.02767       -0.141824E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42365037     iterations=     6 aa     0.120128E-02     1.07970        -1.32134    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.25004176     iterations=    18 aa    -0.664236        -2.10987        0.547439    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41026891     iterations=     8 aa     -1.21414         2.90725       -0.270835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27654117     iterations=    16 aa     0.964008       -0.343611         1.09059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04575142     iterations=     6 aa     0.362822         2.10978        -2.22080    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42365037     iterations=    11 aa     -1.14824       -0.157323         1.77780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76929361     iterations=    16 aa     0.298744E-01    -1.60625        0.801978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41026891     iterations=    19 aa     0.323461E-01    0.195192         1.77740    
guidesymopt> BEST orientation guidesym value     -21.25004176     for aa    -0.6642363374        -2.109867008        0.5474392405     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1547130     RMS=    0.6392599187E-02
guidesymcheck> mean and sd:         0.3235492841        0.2880948510 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.2401225776        1.2401225776       -3.0724334064
      64        1.5225913077        1.5225913077       -3.6476300065
guidesymcheck> suggest replacing atom       64 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71060 E=     -119.8769150564 steps=   58 RMS= 0.63971E-02                               t=     4245.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71061 E=     -120.4602011553 steps=  149 RMS= 0.66279E-02                               t=     4245.4
guidesymcheck> mean and sd:         0.3305159421        0.2895539013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.3805856000        2.5456419472       -2.7114414611
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71062 E=    -120.449821503714     steps=   50 RMS= 0.76292E-02 Markov E=    -121.154713035819     t=     4245.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71063 E=    -120.855604242190     steps=   99 RMS= 0.73341E-02 Markov E=    -121.154713035819     t=     4245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71064 E=    -120.779683506384     steps=   72 RMS= 0.52806E-02 Markov E=    -121.154713035819     t=     4245.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71065 E=    -119.870199947853     steps=   87 RMS= 0.67181E-02 Markov E=    -121.154713035819     t=     4245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71066 E=    -119.824243791987     steps=  125 RMS= 0.73619E-02 Markov E=    -121.154713035819     t=     4245.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71067 E=    -120.904135354070     steps=  122 RMS= 0.77182E-02 Markov E=    -121.154713035819     t=     4245.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71068 E=    -120.287811186075     steps=   84 RMS= 0.79784E-02 Markov E=    -121.154713035819     t=     4245.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71069 E=    -120.990321349723     steps=   88 RMS= 0.49470E-02 Markov E=    -121.154713035819     t=     4245.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71070 E=    -119.833876193559     steps=   88 RMS= 0.79503E-02 Markov E=    -121.154713035819     t=     4245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71071 E=    -120.385141094661     steps=   63 RMS= 0.71209E-02 Markov E=    -121.154713035819     t=     4245.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71072 E=    -120.228025531323     steps=   84 RMS= 0.75288E-02 Markov E=    -121.154713035819     t=     4246.0
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71073 E=    -119.360463927541     steps=  124 RMS= 0.65081E-02 Markov E=    -121.154713035819     t=     4246.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71074 E=    -120.712257730196     steps=  115 RMS= 0.52229E-02 Markov E=    -121.154713035819     t=     4246.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71075 E=    -121.035142588914     steps=   81 RMS= 0.68592E-02 Markov E=    -121.154713035819     t=     4246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71076 E=    -120.798552238799     steps=   74 RMS= 0.74619E-02 Markov E=    -121.154713035819     t=     4246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71077 E=    -121.155427965698     steps=   64 RMS= 0.64214E-02 Markov E=    -121.154713035819     t=     4246.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71078 E=    -121.067366031050     steps=  133 RMS= 0.47727E-02 Markov E=    -121.155427965698     t=     4246.3
guidesymopt> initial guidesym value for identity orientation=    -20.32651559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32671529    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.42745602     iterations=    19 aa     0.190682        -2.35394        0.947815    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36226585     iterations=    18 aa      1.03994        0.320931         1.85728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05806461     iterations=    12 aa     -1.13634        0.733276         1.01667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15246819     iterations=    10 aa     0.523895        -1.74499        -1.58483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14265355     iterations=    10 aa     -1.03628        -1.09309        -1.53647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36226585     iterations=    11 aa     -1.66046         1.47237       -0.137683E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38122196     iterations=    11 aa    -0.133890        -2.34198       -0.961814    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13109161     iterations=    17 aa      2.35676       -0.587809        -2.59213    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38122196     iterations=    14 aa    -0.288364        -2.35675        -1.02332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13109161     iterations=    16 aa    -0.770244        -1.54910       -0.740584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98227496     iterations=    11 aa     -1.63185        0.102481E-01   -0.356154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21521137     iterations=     7 aa    -0.242669       -0.969815E-02    -1.44901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36226585     iterations=    15 aa     -1.76611         1.34518        0.683820E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.42745602     iterations=    13 aa      1.10111       -0.304006        -1.89321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26471714     iterations=     9 aa     0.183462       -0.220291        -1.51453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32671529     iterations=     8 aa    -0.244734E-02    0.253540E-02     1.45875    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25935298     iterations=    13 aa     -1.27107        0.222980E-01    -1.47749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13334890     iterations=    11 aa    -0.605952         1.58182        -2.69595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01636368     iterations=     9 aa    -0.281438        -2.75083         1.02672    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14265355     iterations=    11 aa      1.30702         1.51207        -1.20224    
guidesymopt> BEST orientation guidesym value     -22.42745602     for aa      1.101112389       -0.3040064670        -1.893213701     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0673660     RMS=    0.4772729242E-02
guidesymcheck> mean and sd:         0.1894246952        0.2282271311 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.0744418234        1.0744418234       -3.7065715217
      53        1.1530988206        1.1530988206       -3.9506244116
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71079 E=     -121.0670249637 steps=   80 RMS= 0.79054E-02                               t=     4246.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71080 E=     -120.5117395601 steps=   71 RMS= 0.68611E-02                               t=     4246.4
guidesymcheck> mean and sd:         0.1899985018        0.2301349423 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.0860025743        1.4978429810       -2.9992978810
      53        1.1632084548        2.3163072754       -3.8793685526
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71081 E=     -119.8274475702 steps=   48 RMS= 0.72270E-02                               t=     4246.5
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71082 E=     -120.5391345613 steps=  145 RMS= 0.66247E-02                               t=     4246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71083 E=    -120.539016794087     steps=  119 RMS= 0.58556E-02 Markov E=    -121.067366031050     t=     4246.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71084 E=    -119.425588045875     steps=  108 RMS= 0.66856E-02 Markov E=    -121.067366031050     t=     4246.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71085 E=    -120.995486669778     steps=  149 RMS= 0.65758E-02 Markov E=    -121.067366031050     t=     4246.8
guidesymopt> initial guidesym value for identity orientation=    -19.92117731    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.32070839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06684119     iterations=    20 aa     -1.12533       -0.516214         1.95423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06684119     iterations=    14 aa      1.87369        -1.00067        0.202495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18692954     iterations=     7 aa    -0.749189       -0.374404       -0.529233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77084201     iterations=    12 aa      1.86895        0.811791        0.608396E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18692954     iterations=     8 aa      2.14673        0.928704       -0.338558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77509863     iterations=     9 aa      2.05704         1.80380       -0.432332E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82906837     iterations=    11 aa    -0.592012        -2.40599        -1.89122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69268825     iterations=    11 aa     0.660588E-01    -2.73250        0.257506E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02513811     iterations=    11 aa     -2.24845        -1.51940         1.46135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02513811     iterations=    15 aa    -0.853332         1.99127       -0.291487    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.32070839     iterations=    14 aa     -2.33634        0.498783E-01   -0.896056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06726004     iterations=     9 aa     0.681218        -1.19190         2.31038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09405963     iterations=     8 aa     -1.97848        0.351068         2.02883    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42241804     iterations=    10 aa      1.14160        -2.35967       -0.700591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18692954     iterations=     9 aa    -0.286239         2.49397        0.890053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02513811     iterations=    22 aa     -2.36862       -0.995197         1.33998    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02513811     iterations=    12 aa     -1.71166         1.32835        0.293686    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.32070839     iterations=     9 aa     -2.16644         1.57124        -1.38343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83112041     iterations=     8 aa     -1.77025        0.786310        0.594820    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.32070839     iterations=    33 aa     0.926340        0.354002       -0.806811    
guidesymopt> BEST orientation guidesym value     -23.32070839     for aa     0.9263403217        0.3540020345       -0.8068107196     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9954867     RMS=    0.6575846016E-02
guidesymcheck> mean and sd:         0.1199045441        0.2708148852 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.2318314794        1.2318314794       -3.1180455224
      53        1.3570323120        1.3570323120       -3.3687981434
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71086 E=     -121.4292298338 steps=   46 RMS= 0.62219E-02                               t=     4246.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71087 E=     -121.0749699886 steps=   36 RMS= 0.66631E-02                               t=     4246.9
guidesymcheck> mean and sd:         0.1228158281        0.2767565041 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        0.9954886340        1.0753408486       -2.6043262905
       6        1.2566202746        2.4884517540       -2.9787353211
      11        1.2774051688        2.1618018167       -2.6316716895
guidesymcheck> suggest replacing atom       11 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71088 E=     -120.9944037319 steps=   59 RMS= 0.67499E-02                               t=     4246.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71089 E=     -121.1796508899 steps=  110 RMS= 0.64523E-02                               t=     4247.0
guidesymcheck> new minimum improves the energy from     -120.9954867     to     -121.4292298    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71090 E=    -121.429161575977     steps=   59 RMS= 0.61135E-02 Markov E=    -121.429229833764     t=     4247.0
guidesymopt> initial guidesym value for identity orientation=    -19.91887686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.46244112    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72627419     iterations=     8 aa     0.272891        0.435272        0.194656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02550655     iterations=    12 aa     0.863831         2.41636        -1.19950    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.46244112     iterations=    14 aa      1.26472        -2.25061         1.30305    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02550655     iterations=    10 aa    -0.659875         2.19738       -0.629400    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.46244112     iterations=    11 aa     -2.12921       -0.660631       -0.542323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15349308     iterations=    18 aa     0.253628        -2.25837       -0.877245    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.46244112     iterations=    13 aa     -1.89743        -1.09664       -0.294778    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.46244112     iterations=    19 aa      1.10252       -0.206877        -1.76498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74078833     iterations=    11 aa      2.07372       -0.328072         1.24619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06795643     iterations=    19 aa      2.45492       -0.720662       -0.978994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17010238     iterations=    11 aa     0.591532         2.15471        -2.52045    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.46244112     iterations=    14 aa     0.740745        0.620655       -0.158896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06795643     iterations=    13 aa    -0.561707       -0.611537        0.114805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16869823     iterations=    24 aa     -1.75902       -0.281571        -2.34320    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00003903     iterations=     8 aa    -0.849518         2.28652         1.28264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18360408     iterations=     8 aa    -0.141675        0.134390        -2.54000    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15349308     iterations=    17 aa    -0.426590        -2.36490        -1.16029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16250686     iterations=    14 aa     0.705197         1.57934       -0.743977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84681305     iterations=     8 aa     0.549124       -0.734780        -2.15115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15349308     iterations=     8 aa      1.44776        -1.57229       -0.166930    
guidesymopt> BEST orientation guidesym value     -23.46244112     for aa      1.264715302        -2.250605025         1.303053817     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4291616     RMS=    0.6113466424E-02
guidesymcheck> mean and sd:         0.1230262128        0.3094483955 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      64        1.2244125674        1.2244125674       -3.6326901754
      56        1.2806157161        1.2806157161       -3.3870611047
      11        1.4501084279        1.4501084279       -2.1545375388
guidesymcheck> suggest replacing atom       11 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71091 E=     -121.5274025827 steps=  101 RMS= 0.73763E-02                               t=     4247.1
guidesymcheck> suggest replacing atom       64 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71092 E=     -121.2313954822 steps=  100 RMS= 0.59416E-02                               t=     4247.1
guidesymcheck> mean and sd:         0.1098182867        0.2682888380 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.0322782919        1.0470289176       -3.3887322273
      56        1.2291892309        2.5098049470       -3.5847956620
      12        1.2320365065        1.2869333651       -3.5108083404
guidesymcheck> suggest replacing atom       12 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71093 E=     -120.7475707152 steps=   32 RMS= 0.75083E-02                               t=     4247.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71094 E=     -121.4705523532 steps=   45 RMS= 0.77849E-02                               t=     4247.2
guidesymcheck> new minimum improves the energy from     -121.4291616     to     -121.5274026    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71095 E=    -120.166841262326     steps=  100 RMS= 0.79588E-02 Markov E=    -121.527402582690     t=     4247.2
guidesymopt> initial guidesym value for identity orientation=    -19.95694616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.62434147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70790876     iterations=    13 aa    -0.939879         2.93235        0.835673    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.62434147     iterations=    25 aa    -0.852564        -2.03596        0.442093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00154082     iterations=     8 aa      1.31290         1.57640        0.297404    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.62434147     iterations=    14 aa     -1.38590        -1.67597        0.109755    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31325356     iterations=    16 aa     0.511747E-01    -1.04790        -1.09989    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31325356     iterations=     8 aa     -1.21142         1.77760       -0.616788E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.62434147     iterations=    13 aa     0.766489        -2.33847         1.15641    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72282401     iterations=     8 aa     0.587143        0.264084        -2.08722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06711699     iterations=     6 aa    -0.455018        0.850249       -0.534966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58535060     iterations=    20 aa      1.94736        0.322589        0.169960    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08221166     iterations=    10 aa      3.02273        0.301734       -0.941380E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06711699     iterations=    16 aa     0.324025         1.09722        -1.94567    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.62434147     iterations=     8 aa    -0.209873         1.10799         1.77256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85317131     iterations=    11 aa    -0.446644         2.14610        -2.00047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05363736     iterations=     9 aa     -1.21522        -2.20676        0.734836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04764050     iterations=     7 aa    -0.429627        -1.76617        0.934385    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31325356     iterations=    14 aa    -0.800997        -1.03650        -2.34096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31325356     iterations=     8 aa     -1.09666         1.85347       -0.135872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13373913     iterations=    16 aa     -1.44305        0.201570       -0.587830E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63002605     iterations=    11 aa     -1.10915        -1.15719       -0.576072    
guidesymopt> BEST orientation guidesym value     -23.62434147     for aa      1.118054432       -0.5249448658        -2.206227370     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5274026     RMS=    0.7958811293E-02
guidesymcheck> mean and sd:         0.0763084685        0.1371238380 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        0.4969200009        0.4969200009       -2.9318300736
guidesymcheck> mean and sd:         0.0764788584        0.1376521409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        0.5078249511        0.5335220241       -3.1413846862
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71096 E=    -121.528632851738     steps=   85 RMS= 0.47105E-02 Markov E=    -121.527402582690     t=     4247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71097 E=    -120.639464954497     steps=   74 RMS= 0.60155E-02 Markov E=    -121.528632851738     t=     4247.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71098 E=    -121.125288114599     steps=  106 RMS= 0.77272E-02 Markov E=    -121.528632851738     t=     4247.4
guidesymopt> initial guidesym value for identity orientation=    -19.91147242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.14514845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14009608     iterations=     9 aa    -0.162172        0.108097       -0.813131    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.14514845     iterations=    21 aa     0.844427        0.485109       -0.469107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09292715     iterations=    14 aa    -0.328891         1.01594        -1.06124    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16460219     iterations=    10 aa     -1.27275        0.727331       -0.548042    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76807004     iterations=    12 aa     -2.37457        0.325929       -0.386481    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.14514845     iterations=    17 aa    -0.569865         1.11524         2.28422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81116162     iterations=    11 aa      1.57038        0.869176         1.88058    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85707244     iterations=     7 aa     0.899016         2.05268       -0.390062    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.14514845     iterations=    11 aa    -0.599943E-01     1.07978         1.55309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09292715     iterations=    10 aa     -1.86948        -2.08121        -1.54855    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14009608     iterations=    10 aa      2.24636         2.01402        0.226612    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.51690189     iterations=    10 aa     0.229487        0.459259       -0.712580    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85112960     iterations=     9 aa     0.406047        0.783243       -0.458652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85707244     iterations=     7 aa     -1.11593         1.99469        0.616082    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85707244     iterations=     9 aa    -0.551898       -0.801976        -1.00693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74473619     iterations=    11 aa     -2.43146       -0.398428        0.506400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14009608     iterations=    18 aa     -2.72003         1.88882        0.130328    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14198480     iterations=     7 aa    -0.857888         1.94065       -0.218059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09292715     iterations=     8 aa     0.486150         1.22377        -2.27166    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36656546     iterations=     8 aa      2.23821        0.714940       -0.450083    
guidesymopt> BEST orientation guidesym value     -23.14514845     for aa     0.9759268694        0.2483551258       -0.9681165819     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1252881     RMS=    0.7727247683E-02
guidesymcheck> mean and sd:         0.1437342779        0.3305142350 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.3713750322        1.3713750322       -3.6413407557
      60        1.7448826292        1.7448826292       -2.4004413598
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71099 E=     -121.2000088246 steps=   75 RMS= 0.78768E-02                               t=     4247.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71100 E=     -121.0713567455 steps=   62 RMS= 0.79441E-02                               t=     4247.5
guidesymcheck> mean and sd:         0.1337334116        0.2883154215 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3283423902        1.3380149869       -3.8061647552
      13        1.3568110418        2.4683420477       -3.5185450936
guidesymcheck> suggest replacing atom       13 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71101 E=     -121.1265425503 steps=   35 RMS= 0.78791E-02                               t=     4247.5
guidesymcheck> suggest replacing atom       45 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71102 E=     -120.9671317825 steps=   61 RMS= 0.65359E-02                               t=     4247.6
guidesymcheck> new minimum improves the energy from     -121.1252881     to     -121.2000088    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71103 E=    -121.102106097683     steps=   92 RMS= 0.77139E-02 Markov E=    -121.200008824644     t=     4247.6
guidesymopt> initial guidesym value for identity orientation=    -20.02890543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.70069215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39468099     iterations=     9 aa     0.865853        0.817202        -2.78506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76431061     iterations=     8 aa     0.551745        -2.72869       -0.736254    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04540517     iterations=    14 aa    -0.846571        -1.30742         2.19154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04540517     iterations=    10 aa      1.45076         1.77405         1.45181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04705899     iterations=    15 aa    -0.263000        -1.00343        0.727479    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78809665     iterations=    15 aa     0.197082        0.432560        -1.14651    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15387046     iterations=    16 aa     0.636732       -0.808899       -0.805927E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04705899     iterations=    12 aa     -1.16295        0.259742E-01    -1.69252    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.70069215     iterations=    15 aa      1.37737        -2.22601         1.30961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19916531     iterations=    17 aa     -3.30075        0.931536E-01    0.151933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88064143     iterations=     8 aa     -1.05561         1.52527        -1.76759    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.70069215     iterations=    19 aa    -0.736269         1.07381         2.48496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01379578     iterations=     9 aa      1.03447        0.888991E-01     1.14958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04705899     iterations=    14 aa    -0.499642       -0.883581        0.257054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96147104     iterations=     8 aa      2.25739         1.14340        0.147148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15387046     iterations=    17 aa     0.935553       -0.482877        0.696225    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04705899     iterations=    18 aa    -0.473389         2.25513        0.969538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39468099     iterations=     9 aa      2.12354         2.03326         1.25153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04705899     iterations=    17 aa     -1.06753       -0.233549        -1.27052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86350586     iterations=     8 aa      1.66319         1.10740        0.704696    
guidesymopt> BEST orientation guidesym value     -22.70069215     for aa     -2.310943175         1.070340188        -1.232546802     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1021061     RMS=    0.7713861806E-02
guidesymcheck> mean and sd:         0.1823403987        0.2878097451 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.0749201257        1.0749201257       -3.3574466287
      60        1.3853627742        1.3853627742       -3.7151439296
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71104 E=     -120.4121625215 steps=   83 RMS= 0.72580E-02                               t=     4247.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71105 E=     -121.1033332674 steps=   36 RMS= 0.60662E-02                               t=     4247.7
guidesymcheck> mean and sd:         0.1712879278        0.2614492469 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.1433614434        2.2182815691       -3.3396314561
      45        1.2245349378        1.2766443339       -3.9271902900
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71106 E=     -120.5690340817 steps=   97 RMS= 0.74968E-02                               t=     4247.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71107 E=     -121.1042797987 steps=   29 RMS= 0.53022E-02                               t=     4247.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71108 E=    -121.399754096806     steps=  105 RMS= 0.64175E-02 Markov E=    -121.102106097683     t=     4247.8
guidesymopt> initial guidesym value for identity orientation=    -19.85904297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.14193749    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52722927     iterations=     8 aa    -0.142604       -0.174351        0.830571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.50664898     iterations=    20 aa     -1.38463         1.41114         1.82037    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.14193749     iterations=    15 aa     -2.12653       -0.705561       -0.522149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52722927     iterations=    17 aa     -3.10279         1.07407        0.259078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52722927     iterations=    17 aa     0.928132E-01   -0.297121         2.79537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32332925     iterations=     8 aa     -1.17402        0.920069       -0.838300    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.14193749     iterations=    13 aa     0.217459        0.975534         1.03342    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.14193749     iterations=    12 aa    -0.429625         1.09896         2.09481    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.14193749     iterations=     9 aa    -0.838532         1.05651         2.60089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52722927     iterations=     7 aa     -3.07622         1.13727        0.263955    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.14193749     iterations=    13 aa     -1.49058        -1.60554        0.366449E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.14193749     iterations=    11 aa     0.424523        0.868875        0.601975    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52722927     iterations=    24 aa      2.53406        -1.63898       -0.286254    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.14193749     iterations=    23 aa     -2.25848       -0.341047       -0.702523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73155143     iterations=    17 aa     0.201228        -1.76645         2.69629    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29700675     iterations=     7 aa     -1.40333       -0.895902        -1.98811    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.14193749     iterations=    18 aa     0.969511        0.235641        -1.01540    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.14193749     iterations=    14 aa     0.562932        0.770687        0.276825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32332925     iterations=     8 aa    -0.311068        -2.32673        -2.05140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18768962     iterations=     9 aa    -0.508844        -1.32502        -2.23266    
guidesymopt> BEST orientation guidesym value     -23.14193749     for aa     -2.258484777       -0.3410469660       -0.7025227340     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3997541     RMS=    0.6417491667E-02
guidesymcheck> mean and sd:         0.1763453844        0.3132460736 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.1891860637        1.1891860637       -3.5050435601
      11        1.2683806909        1.2683806909       -3.4567215311
guidesymcheck> suggest replacing atom       11 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71109 E=     -121.3999530109 steps=   84 RMS= 0.66531E-02                               t=     4247.9
guidesymcheck> suggest replacing atom       20 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71110 E=     -119.8771767978 steps=   69 RMS= 0.55444E-02                               t=     4248.0
guidesymcheck> mean and sd:         0.1775993403        0.3178791132 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.1768027360        2.2337441557       -3.6568382282
      34        1.2070940820        1.2143667168       -3.7177092307
      12        1.2291669668        2.1154083302       -3.1858156314
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71111 E=     -120.0040397422 steps=   75 RMS= 0.76604E-02                               t=     4248.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71112 E=     -120.6667486735 steps=   77 RMS= 0.72092E-02                               t=     4248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71113 E=    -120.770383534447     steps=   58 RMS= 0.70582E-02 Markov E=    -121.399754096806     t=     4248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71114 E=    -121.398828030643     steps=   67 RMS= 0.79294E-02 Markov E=    -121.399754096806     t=     4248.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71115 E=    -122.069876764515     steps=   81 RMS= 0.61792E-02 Markov E=    -121.398828030643     t=     4248.2
guidesymopt> initial guidesym value for identity orientation=    -20.04757828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.20489325    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98771472     iterations=     8 aa     -2.05025       -0.523197         2.05470    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.20489325     iterations=    20 aa     -2.36791        0.586048        -1.05976    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24953345     iterations=     8 aa     0.202161         1.76928       -0.406769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46309733     iterations=    10 aa    -0.611113       -0.862908        0.386557E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.20489325     iterations=    15 aa     -1.98859       -0.986838       -0.350926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24953345     iterations=     8 aa     -2.25799        0.417405E-01     1.82946    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49143701     iterations=    12 aa     -1.87254        -2.18669        -1.24043    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93160728     iterations=     7 aa    -0.506456         1.61099       -0.970340    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.20489325     iterations=    17 aa     -1.95243        -1.04752       -0.315890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93160728     iterations=    12 aa    -0.566187         1.57910       -0.910991    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.20489325     iterations=     8 aa     -2.17220       -0.605774       -0.555429    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94807540     iterations=    21 aa      2.35532        -1.47162       -0.604089    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49143701     iterations=    17 aa    -0.911203       -0.153855         1.65851    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51671975     iterations=    12 aa     -2.14275        -1.10093         1.30185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24953345     iterations=    15 aa     0.620778        -1.25032        0.490462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46309733     iterations=    13 aa     -1.29576        0.676562        -2.47198    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29969351     iterations=     9 aa     -1.99321        0.634262         1.06542    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06824123     iterations=     6 aa      1.49264        -1.25746         1.12671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94078758     iterations=     7 aa     0.425208       -0.501624        -2.09916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06824123     iterations=    14 aa     0.153543         1.34281       -0.294100    
guidesymopt> BEST orientation guidesym value     -23.20489325     for aa     -1.988587251       -0.9868376448       -0.3509258163     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0698768     RMS=    0.6179162734E-02
guidesymcheck> mean and sd:         0.1613116997        0.3389928123 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.2051865076        1.2051865076       -3.3748895088
      26        2.0032206379        2.0032206379       -3.2450145008
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71116 E=     -120.6196539692 steps=   99 RMS= 0.78250E-02                               t=     4248.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71117 E=     -121.1386401096 steps=   59 RMS= 0.75879E-02                               t=     4248.3
guidesymcheck> mean and sd:         0.1497889714        0.2928641953 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.1978304442        2.2988925347       -3.7253739736
      34        1.2372461798        1.2396916925       -3.8898497513
      26        1.3879099120        3.3911305499       -3.2629892496
guidesymcheck> suggest replacing atom       26 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71118 E=     -120.8045206698 steps=   73 RMS= 0.74839E-02                               t=     4248.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71119 E=     -121.0691331101 steps=  100 RMS= 0.66246E-02                               t=     4248.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71120 E=    -121.556407233829     steps=  143 RMS= 0.70524E-02 Markov E=    -122.069876764515     t=     4248.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71121 E=    -121.851367154747     steps=   66 RMS= 0.53818E-02 Markov E=    -122.069876764515     t=     4248.5
guidesymopt> initial guidesym value for identity orientation=    -20.01396922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34161728    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29661498     iterations=     8 aa     0.796714        -1.78683        -1.31308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29661498     iterations=     6 aa     -1.26241        0.614043       -0.387542    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34161728     iterations=    18 aa    -0.617020E-01    0.225471        -2.59882    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34161728     iterations=    16 aa    -0.304965E-01   -0.250682         2.88946    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69727426     iterations=    10 aa      1.45695        0.477321       -0.108853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91881039     iterations=    11 aa     0.693126         1.34318       -0.800643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22033489     iterations=     7 aa      2.12221        0.413524       -0.839238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79679532     iterations=    10 aa     0.696947        0.408028         2.03642    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34161728     iterations=    22 aa    -0.142788       -0.123181         1.41990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29661498     iterations=    10 aa      1.62774        0.934949         1.05979    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29661498     iterations=     6 aa      1.08915        -1.52425        -1.04546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16638066     iterations=     9 aa     0.607516        -1.04650        0.132385    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.87192028     iterations=    11 aa     0.711456E-01     1.02481         1.33591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23330279     iterations=    14 aa    -0.913357       -0.461559         2.12198    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.87192028     iterations=     6 aa      1.08910       -0.386973        -2.03238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34161728     iterations=    22 aa    -0.339629E-01   -0.248097         2.85967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29661498     iterations=    14 aa     0.164389        -2.35018         2.69992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20303488     iterations=    12 aa    -0.339694        -1.39579       -0.710797    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29661498     iterations=     9 aa    -0.329721        -2.05060         2.47909    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.87192028     iterations=     7 aa     -1.64742        -1.45428       -0.578488E-01
guidesymopt> BEST orientation guidesym value     -22.87192028     for aa     0.7114557978E-01     1.024814178         1.335912028     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8513672     RMS=    0.5381831564E-02
guidesymcheck> mean and sd:         0.1700449309        0.3106729248 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.2855649442        1.2855649442       -3.1331067224
      11        1.4000220713        1.4000220713       -3.4726123387
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71122 E=     -121.7481010932 steps=   68 RMS= 0.74105E-02                               t=     4248.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71123 E=     -121.2779616274 steps=  110 RMS= 0.73879E-02                               t=     4248.6
guidesymcheck> mean and sd:         0.1833812335        0.3559574249 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        1.4820339323        1.5014910716       -3.4031065626
      26        1.7972487997        3.0828137439       -3.3205555306
guidesymcheck> suggest replacing atom       26 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71124 E=     -121.2779736498 steps=  101 RMS= 0.70381E-02                               t=     4248.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71125 E=     -120.2365801023 steps=   48 RMS= 0.63510E-02                               t=     4248.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71126 E=    -121.146734779805     steps=  114 RMS= 0.33810E-02 Markov E=    -121.851367154747     t=     4248.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71127 E=    -121.756910631165     steps=  104 RMS= 0.79596E-02 Markov E=    -121.851367154747     t=     4248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71128 E=    -120.287747812163     steps=  125 RMS= 0.69970E-02 Markov E=    -121.851367154747     t=     4248.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71129 E=    -121.580076522797     steps=   66 RMS= 0.54529E-02 Markov E=    -121.851367154747     t=     4249.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71130 E=    -122.069814051780     steps=   98 RMS= 0.69852E-02 Markov E=    -121.851367154747     t=     4249.0
guidesymopt> initial guidesym value for identity orientation=    -20.03382392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.20208950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05871504     iterations=    14 aa      1.37928        -1.34669         1.02415    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.20208950     iterations=    19 aa     0.366988E-01     1.03334         1.39759    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94548198     iterations=    11 aa     0.813050         2.61480        0.552777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46483396     iterations=    15 aa    -0.799365        0.243242        0.792068    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.20208950     iterations=    14 aa     -2.31951       -0.961565E-01   -0.792453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05379949     iterations=     6 aa    -0.187764         1.67683        -2.57493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84020336     iterations=     9 aa     -1.11789       -0.982672        0.452103    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.20208950     iterations=     8 aa     0.954803        0.242792       -0.969560    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98396296     iterations=     8 aa     0.711074        0.168788         1.51568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26918721     iterations=     9 aa     -2.18983        0.182166         1.30581    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99289172     iterations=     8 aa    -0.483805         1.45208       -0.117661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44528386     iterations=    13 aa      1.68166       -0.458824       -0.117106    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.20208950     iterations=    27 aa    -0.580498E-01    -2.33409        0.829862    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98396296     iterations=     9 aa     0.128329       -0.730047        -1.61371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00242800     iterations=     7 aa     -2.21696        0.932292         1.18981    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44528386     iterations=    14 aa     -1.39340       -0.360992        0.727976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47013288     iterations=    15 aa     0.607459         2.02161        0.420151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58030484     iterations=     9 aa     0.156363E-01   -0.278173         3.05855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22973250     iterations=     8 aa     -1.52203         1.13641         1.09519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92859337     iterations=     6 aa      1.24869       -0.907486       -0.526916E-03
guidesymopt> BEST orientation guidesym value     -23.20208950     for aa     -2.319509809       -0.9615649400E-01   -0.7924528639     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0698141     RMS=    0.6985226652E-02
guidesymcheck> mean and sd:         0.1619818268        0.3363048360 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.2237507876        1.2237507876       -3.3710903013
      26        1.9500645663        1.9500645663       -3.2420594053
guidesymcheck> suggest replacing atom       26 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71131 E=     -119.9883604039 steps=   60 RMS= 0.77399E-02                               t=     4249.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71132 E=     -121.1384213714 steps=   58 RMS= 0.55368E-02                               t=     4249.1
guidesymcheck> mean and sd:         0.1508157348        0.2946232429 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.2358130003        2.3515175550       -3.7254771750
      34        1.2921860980        1.2962192041       -3.8893221042
      26        1.3384599189        3.2885244851       -3.2607244171
guidesymcheck> suggest replacing atom       26 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71133 E=     -120.1691969883 steps=   95 RMS= 0.68950E-02                               t=     4249.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71134 E=     -121.0692025693 steps=  105 RMS= 0.59807E-02                               t=     4249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71135 E=    -121.281097523777     steps=  119 RMS= 0.56996E-02 Markov E=    -122.069814051780     t=     4249.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71136 E=    -121.568496983354     steps=   75 RMS= 0.60510E-02 Markov E=    -122.069814051780     t=     4249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71137 E=    -122.069559974498     steps=   56 RMS= 0.79693E-02 Markov E=    -122.069814051780     t=     4249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71138 E=    -122.069657854247     steps=   59 RMS= 0.72512E-02 Markov E=    -122.069559974498     t=     4249.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71139 E=    -121.607419038541     steps=   58 RMS= 0.53496E-02 Markov E=    -122.069657854247     t=     4249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71140 E=    -122.070071241258     steps=   77 RMS= 0.72063E-02 Markov E=    -122.069657854247     t=     4249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71141 E=    -121.223202299842     steps=   51 RMS= 0.76319E-02 Markov E=    -122.070071241258     t=     4249.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71142 E=    -122.070007510417     steps=   53 RMS= 0.65484E-02 Markov E=    -122.070071241258     t=     4249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71143 E=    -121.803756804932     steps=   88 RMS= 0.47979E-02 Markov E=    -122.070007510417     t=     4249.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71144 E=    -122.070286890993     steps=   71 RMS= 0.44331E-02 Markov E=    -122.070007510417     t=     4249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71145 E=    -120.678398532564     steps=  108 RMS= 0.74672E-02 Markov E=    -122.070286890993     t=     4249.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71146 E=    -122.019712097503     steps=   58 RMS= 0.74565E-02 Markov E=    -122.070286890993     t=     4249.8
guidesymopt> initial guidesym value for identity orientation=    -20.05525784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51199938    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.93862630     iterations=    19 aa    -0.758432        -2.11441        0.495225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47503858     iterations=     7 aa      1.01103       -0.352238        0.675707    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.93862630     iterations=    10 aa      1.06650       -0.697405        -2.44938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01219164     iterations=    13 aa      1.92067       -0.509353       -0.564215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43201492     iterations=    11 aa      1.43879         1.34660         1.30551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05528697     iterations=    10 aa     0.541713       -0.342808       -0.117722E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38772529     iterations=     9 aa     0.303242         2.12249        0.604885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47503858     iterations=     9 aa      1.17428        0.317924         1.74032    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33603456     iterations=    10 aa      1.47810        0.105629E-01     1.94526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38772529     iterations=     7 aa      1.16106         1.73282        0.683464E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.93862630     iterations=     8 aa     -2.30283         1.11310        -1.22476    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.93862630     iterations=    11 aa     -1.41096        -1.69192        0.109398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51199938     iterations=    12 aa      2.31457        0.181413        0.708257    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51199938     iterations=    16 aa      1.96206         1.75065         1.25953    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24728461     iterations=    24 aa     -1.75822       -0.592594        -2.23631    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.93862630     iterations=     8 aa     0.940558        0.269263       -0.920975    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.93862630     iterations=    15 aa    -0.923608        -2.03093        0.406057    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02380230     iterations=    11 aa     -1.16272        0.952064         1.37846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43201492     iterations=     7 aa      1.17649        -1.46855        -1.01784    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66624607     iterations=    10 aa     0.216608         3.10193        0.265086    
guidesymopt> BEST orientation guidesym value     -22.93862630     for aa     -1.410955854        -1.691922854        0.1093978311     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0197121     RMS=    0.7456484394E-02
guidesymcheck> mean and sd:         0.1885009679        0.3734118564 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.7509837511        1.7509837511       -3.7540017701
      26        1.8191908246        1.8191908246       -3.3145264732
guidesymcheck> suggest replacing atom       26 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71147 E=     -120.9138064287 steps=   61 RMS= 0.53731E-02                               t=     4249.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71148 E=     -121.2075575666 steps=   50 RMS= 0.70730E-02                               t=     4249.9
guidesymcheck> mean and sd:         0.1715659124        0.3067835856 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      51        1.1067890521        2.1768983703       -3.6234690853
      34        1.2859261357        1.2948804023       -3.8845412883
      26        1.3753334279        3.1945242525       -3.2321353290
guidesymcheck> suggest replacing atom       26 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71149 E=     -120.4618530760 steps=  103 RMS= 0.68662E-02                               t=     4249.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71150 E=     -120.8746923853 steps=   82 RMS= 0.73473E-02                               t=     4250.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71151 E=    -119.814859077649     steps=  143 RMS= 0.64483E-02 Markov E=    -122.019712097503     t=     4250.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71152 E=    -121.848829395167     steps=   54 RMS= 0.55912E-02 Markov E=    -122.019712097503     t=     4250.1
guidesymopt> initial guidesym value for identity orientation=    -20.05252207    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46899965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03347447     iterations=    11 aa      2.16184       -0.459808         1.60248    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40186557     iterations=    11 aa     -1.14094       -0.218110        -1.33196    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.87935762     iterations=    13 aa     -2.05660       -0.867896       -0.422698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36402831     iterations=     7 aa    -0.542292        -1.70608         2.36843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52607479     iterations=     9 aa    -0.817302E-01    -1.20495        -1.64727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44847310     iterations=    14 aa      2.46655        0.169834        0.785868    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36402831     iterations=     9 aa      1.17499        -1.59490       -0.999545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60578465     iterations=    17 aa    -0.105702       -0.155998         1.90214    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.87935762     iterations=    25 aa     0.549029        0.770901        0.317385    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44847310     iterations=    14 aa    -0.517423        0.636334       -0.251701    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44847310     iterations=     8 aa    -0.693760        0.441699        0.354265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86394967     iterations=     9 aa    -0.677012        -2.10559       -0.712726    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.87935762     iterations=    16 aa      1.05125       -0.808601        -2.58061    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01594380     iterations=    20 aa      2.54224       -0.452329E-01    0.239794E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60578465     iterations=    25 aa     -3.16442        0.916395        0.795930E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.87935762     iterations=    14 aa      1.08868       -0.405213        -2.06938    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.87935762     iterations=    18 aa     -2.22816         1.39274        -1.30236    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40186557     iterations=    12 aa     -1.14416       -0.210827        -1.34371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36402831     iterations=    10 aa      1.84697        0.420100        0.584687    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52607479     iterations=     7 aa    -0.265765         2.19466       -0.863741    
guidesymopt> BEST orientation guidesym value     -22.87935762     for aa     0.5490285089        0.7709012600        0.3173851799     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8488294     RMS=    0.5591192745E-02
guidesymcheck> mean and sd:         0.1692953618        0.3041265265 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.1596073867        1.1596073867       -3.6075703272
      34        1.2942761967        1.2942761967       -3.8854318008
      26        1.3397712156        1.3397712156       -3.3425134459
guidesymcheck> suggest replacing atom       26 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71153 E=     -120.3375920953 steps=   97 RMS= 0.75420E-02                               t=     4250.2
guidesymcheck> suggest replacing atom       51 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71154 E=     -121.0992637649 steps=   81 RMS= 0.65994E-02                               t=     4250.2
guidesymcheck> mean and sd:         0.1867866450        0.3608025810 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      20        1.2773776369        1.2881068315       -3.8672134650
      26        1.6605102778        3.0002814934       -3.1345354797
      19        1.6725588212        2.5538842537       -3.3234496161
guidesymcheck> suggest replacing atom       19 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71155 E=     -120.0133331852 steps=   79 RMS= 0.72794E-02                               t=     4250.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71156 E=     -120.9218272914 steps=   57 RMS= 0.78500E-02                               t=     4250.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71157 E=    -121.452542255611     steps=  105 RMS= 0.72546E-02 Markov E=    -121.848829395167     t=     4250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71158 E=    -120.199445916406     steps=   87 RMS= 0.66700E-02 Markov E=    -121.848829395167     t=     4250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71159 E=    -121.848287479414     steps=   65 RMS= 0.75285E-02 Markov E=    -121.848829395167     t=     4250.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71160 E=    -121.324393340385     steps=   84 RMS= 0.75075E-02 Markov E=    -121.848287479414     t=     4250.5
guidesymopt> initial guidesym value for identity orientation=    -20.03459295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.49759583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84127184     iterations=     9 aa     0.245129        0.285384        0.634110    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.49759583     iterations=    17 aa     0.709652        0.638677       -0.635888E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78360876     iterations=    12 aa     0.547302         1.46386         1.50235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37157119     iterations=     6 aa      1.78540       -0.209376E-01     2.13176    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.49759583     iterations=     8 aa     0.942187        0.295178       -0.853823    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33144884     iterations=    10 aa      1.57906         1.53091        -1.52169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39437406     iterations=     9 aa     0.474321        -2.37631       -0.569602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95471502     iterations=    12 aa     -1.67685        -1.06381        -1.48350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79272304     iterations=     8 aa     -1.21290        0.967320        0.512501E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16221087     iterations=     8 aa    -0.781079        -1.46452         2.41511    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41521119     iterations=    17 aa    -0.696692         1.65503        -1.49768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41521119     iterations=     9 aa      1.57720        0.255682        0.544213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41521119     iterations=    12 aa      1.37445       -0.814800       -0.544467    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46203015     iterations=    12 aa     -2.53986         1.38394         1.45673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21420971     iterations=     6 aa     0.129355       -0.558917         1.74462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39437406     iterations=    17 aa    -0.969005        -2.46235        -1.02070    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88931021     iterations=     7 aa    -0.194325       -0.824990        -2.46339    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41521119     iterations=    17 aa     -1.48311       -0.762041         1.02543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88931021     iterations=     8 aa     -1.07919         2.34273       -0.498551    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16221087     iterations=     6 aa     0.480875E-01     1.51857        -2.10835    
guidesymopt> BEST orientation guidesym value     -22.49759583     for aa     0.9421871804        0.2951778127       -0.8538230349     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3243933     RMS=    0.7507462197E-02
guidesymcheck> mean and sd:         0.2079673852        0.3605028791 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      64        1.4094152884        1.4094152884       -2.9959782975
      53        1.6169770836        1.6169770836       -3.0291110268
      11        1.6422525550        1.6422525550       -3.0619567798
guidesymcheck> suggest replacing atom       11 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71161 E=     -120.4133519348 steps=   68 RMS= 0.65830E-02                               t=     4250.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71162 E=     -121.0057109809 steps=  110 RMS= 0.71505E-02                               t=     4250.6
guidesymcheck> mean and sd:         0.2174438625        0.3668824727 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      12        1.4094152884        1.5903368685       -3.5862144564
      36        1.4562910509        1.9564813465       -3.3495442376
      26        1.5682209014        1.7120026378       -2.9592689874
guidesymcheck> suggest replacing atom       26 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71163 E=     -120.1544618946 steps=   74 RMS= 0.61980E-02                               t=     4250.7
guidesymcheck> suggest replacing atom       12 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71164 E=     -120.4324860668 steps=   67 RMS= 0.57556E-02                               t=     4250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71165 E=    -120.506274486537     steps=   68 RMS= 0.67369E-02 Markov E=    -121.324393340385     t=     4250.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71166 E=    -121.508594305124     steps=   65 RMS= 0.73859E-02 Markov E=    -121.324393340385     t=     4250.8
guidesymopt> initial guidesym value for identity orientation=    -20.14243907    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38960560    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44865149     iterations=     9 aa     -2.15560        0.334092E-01    0.873362    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38960560     iterations=    10 aa    -0.434434        -2.50714       -0.775585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25351407     iterations=    18 aa    -0.478354        -1.37026       -0.898680    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31787578     iterations=    13 aa      2.24671         1.39144       -0.229153    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29766520     iterations=    13 aa     0.504157        -2.04800        -1.58655    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.44865149     iterations=     7 aa     0.557278E-01    -1.21859        -1.40887    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30019001     iterations=     9 aa      1.26614         1.74537       -0.176942E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.44865149     iterations=     8 aa      1.23029        0.705199         2.18027    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.12754005     iterations=    12 aa     -1.10217        -1.89714        0.292981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29766520     iterations=    16 aa     0.456041        -2.07583        -1.61537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30019001     iterations=    10 aa     -1.92746         1.82347         1.40943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30019001     iterations=    10 aa     0.717136        -1.02909         2.19486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25351407     iterations=    14 aa     -2.29921       -0.225703         1.91645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75485048     iterations=    13 aa     -1.09369         2.52346        -1.03563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30019001     iterations=    10 aa      1.37039         1.66639       -0.878657E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38960560     iterations=    13 aa    -0.845596        0.427566E-01     1.55485    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.12754005     iterations=    13 aa      1.09262       -0.151318        -1.68486    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31787578     iterations=    11 aa    -0.632931        0.220917        -2.37877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38960560     iterations=    16 aa     0.351652        0.854171        -2.05517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36636092     iterations=    17 aa     -1.47922        0.550131       -0.304581    
guidesymopt> BEST orientation guidesym value     -23.12754005     for aa      1.092616389       -0.1513180801        -1.684856328     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5085943     RMS=    0.7385943542E-02
guidesymcheck> mean and sd:         0.1513903308        0.3564274625 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      64        1.3451793546        1.3451793546       -2.9813834846
      53        1.3653036896        1.3653036896       -2.4711243060
      36        1.9107111604        1.9107111604       -2.9938952772
guidesymcheck> suggest replacing atom       36 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71167 E=     -121.3960048496 steps=   62 RMS= 0.56357E-02                               t=     4250.8
guidesymcheck> suggest replacing atom       64 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71168 E=     -122.2161267782 steps=   90 RMS= 0.44047E-02                               t=     4250.9
guidesymcheck> mean and sd:         0.1617495693        0.3930018461 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        1.3964066698        2.7415860244       -3.1455864032
      26        1.7006888823        1.7288640732       -2.8214593624
      19        2.0367716279        3.0181227500       -3.2952593697
guidesymcheck> suggest replacing atom       19 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71169 E=     -121.5079191509 steps=   30 RMS= 0.69584E-02                               t=     4250.9
guidesymcheck> suggest replacing atom       64 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71170 E=     -121.7207243406 steps=   48 RMS= 0.65044E-02                               t=     4250.9
guidesymcheck> new minimum improves the energy from     -121.5085943     to     -122.2161268    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71171 E=    -122.216171696316     steps=   98 RMS= 0.39463E-02 Markov E=    -122.216126778209     t=     4251.0
guidesymopt> initial guidesym value for identity orientation=    -19.81804049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.73702348    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31086918     iterations=    17 aa      1.46120         2.63862         1.30602    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.73702348     iterations=    12 aa      1.06437       -0.823022        -2.57949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93537506     iterations=    11 aa     -1.33598         2.56243        0.526688    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53025844     iterations=    14 aa     -1.22063        0.657598        -2.56396    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33092019     iterations=    19 aa    -0.558570        -2.03431         2.11470    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.73702348     iterations=    13 aa    -0.720081         1.08584         2.47112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53025844     iterations=    17 aa      1.34613       -0.795707         2.90426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88468500     iterations=    11 aa     -1.00732       -0.732055         1.86117    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48540608     iterations=    10 aa    -0.910019        -1.24847        -2.62759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20303144     iterations=    16 aa     0.670129         1.66784       -0.581049    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20303144     iterations=    10 aa     0.424924         1.72450       -0.379441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88590894     iterations=    16 aa      1.38513         2.35000        0.662228    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33092019     iterations=    13 aa    -0.258805        -2.24248         2.27410    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31086918     iterations=    12 aa      1.99096        -1.18535        0.152195    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33092019     iterations=    11 aa      1.53994       -0.354096       -0.104881    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31086918     iterations=    12 aa      1.81134        -1.43730        0.162971E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48540608     iterations=    10 aa    -0.710657         2.02916       -0.659618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31086918     iterations=    13 aa    -0.649978        0.515167        0.312181E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78840752     iterations=    13 aa     -2.92299       -0.273603         1.50447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53025844     iterations=    12 aa      2.00838        0.938308       -0.581227    
guidesymopt> BEST orientation guidesym value     -23.73702348     for aa    -0.7200808849         1.085836471         2.471124424     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2161717     RMS=    0.3946346427E-02
guidesymcheck> mean and sd:         0.0844279429        0.2427264413 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6273531190        1.6273531190       -3.0762231945
guidesymcheck> mean and sd:         0.0805764490        0.2211402581 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        0.8405450119        1.4579758957       -3.0023930072
      26        1.3930403415        1.4029071101       -2.8206192789
guidesymcheck> suggest replacing atom       26 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71172 E=     -122.0318786499 steps=   63 RMS= 0.70948E-02                               t=     4251.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71173 E=     -122.2152025831 steps=   29 RMS= 0.70096E-02                               t=     4251.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71174 E=    -121.295623989796     steps=   75 RMS= 0.59285E-02 Markov E=    -122.216171696316     t=     4251.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71175 E=    -122.216019164492     steps=   67 RMS= 0.61343E-02 Markov E=    -122.216171696316     t=     4251.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71176 E=    -122.031501194207     steps=   80 RMS= 0.70062E-02 Markov E=    -122.216019164492     t=     4251.2
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71177 E=    -121.562438134949     steps=   74 RMS= 0.78421E-02 Markov E=    -122.216019164492     t=     4251.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71178 E=    -122.133042118610     steps=   75 RMS= 0.72114E-02 Markov E=    -122.216019164492     t=     4251.3
guidesymopt> initial guidesym value for identity orientation=    -19.87757810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.56984238    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.56984238     iterations=     8 aa      1.04877        -2.30395         1.23618    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23818750     iterations=     6 aa      2.41880        -1.02154       -0.979886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92686054     iterations=    12 aa      1.01262         1.64837        0.544939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30643352     iterations=    26 aa      1.58301        0.394629        0.652402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99412746     iterations=     8 aa     -2.65427       -0.537010        0.882618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30088590     iterations=     9 aa    -0.225530E-01    -1.39804       -0.130240    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30088590     iterations=    10 aa    -0.486407        -1.34580       -0.677695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30088590     iterations=     7 aa    -0.250181        -1.38627       -0.399919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02477018     iterations=     7 aa    -0.777126        -1.53084         1.48133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30088590     iterations=     9 aa     0.241573        -1.37847        0.185139    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89467873     iterations=    14 aa     0.307999E-02     1.30132       -0.405646    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.56984238     iterations=    19 aa      1.10948       -0.344174        -1.97090    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.56984238     iterations=    13 aa     -1.35305        0.914411         3.07553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54355662     iterations=     7 aa     0.691368        0.905525        -2.68014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45702540     iterations=    11 aa    -0.920821       -0.431051       -0.932987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54355662     iterations=     9 aa     0.672551        -2.30299       -0.494073    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.56984238     iterations=    20 aa    -0.185506         1.09600         1.74013    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23818750     iterations=    12 aa      2.26366        0.757133       -0.379972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54355662     iterations=    12 aa      2.22241         1.69984         1.16840    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.56984238     iterations=    10 aa      2.19550        -1.83622         1.48570    
guidesymopt> BEST orientation guidesym value     -23.56984238     for aa      1.048769862        -2.303946170         1.236179240     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1330421     RMS=    0.7211412944E-02
guidesymcheck> mean and sd:         0.1144803483        0.2910796460 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      20        1.1744405292        1.1744405292       -3.8536367960
      34        1.1787386869        1.1787386869       -3.8306987672
      55        1.2609962027        1.2609962027       -3.6706206324
guidesymcheck> suggest replacing atom       55 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71179 E=     -121.2523264636 steps=   78 RMS= 0.69637E-02                               t=     4251.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71180 E=     -122.1338896546 steps=  108 RMS= 0.57434E-02                               t=     4251.5
guidesymcheck> mean and sd:         0.1176842682        0.2965590496 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      20        1.1064107233        2.2808512526       -3.8700317766
      55        1.1202860382        2.3812822409       -3.6655782054
      45        1.1622992130        1.1782393200       -3.5932085875
      51        1.2337786835        1.2364797068       -3.8744830552
guidesymcheck> suggest replacing atom       51 with missing image for atom       20
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71181 E=     -120.4185967687 steps=  110 RMS= 0.60725E-02                               t=     4251.5
guidesymcheck> suggest replacing atom       20 with missing image for atom       51
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71182 E=     -122.1331474646 steps=   17 RMS= 0.78769E-02                               t=     4251.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71183 E=    -122.132765624681     steps=   59 RMS= 0.67351E-02 Markov E=    -122.133042118610     t=     4251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71184 E=    -122.131654468444     steps=   74 RMS= 0.75042E-02 Markov E=    -122.132765624681     t=     4251.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71185 E=    -121.915959272320     steps=  140 RMS= 0.56904E-02 Markov E=    -122.131654468444     t=     4251.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71186 E=    -121.524977460277     steps=  104 RMS= 0.79163E-02 Markov E=    -122.131654468444     t=     4251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71187 E=    -122.132372521253     steps=   56 RMS= 0.77586E-02 Markov E=    -122.131654468444     t=     4251.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71188 E=    -122.188065617895     steps=   66 RMS= 0.68401E-02 Markov E=    -122.132372521253     t=     4251.8
guidesymopt> initial guidesym value for identity orientation=    -20.03162591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.45278891    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.45278891     iterations=    15 aa      1.11210       -0.383578        -2.02934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99644690     iterations=     9 aa      1.22529         1.80706        -1.09288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89341265     iterations=    10 aa      1.58391       -0.615526        0.429307    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41309614     iterations=    15 aa    -0.888571       -0.410862       -0.930585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84420011     iterations=     7 aa    -0.614345        -1.70843       -0.585541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41309614     iterations=    21 aa    -0.719978         2.29432        0.985224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81497017     iterations=    12 aa     0.908212         2.84411       -0.590342    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.45278891     iterations=    16 aa     0.709419        0.649068       -0.835762E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16828817     iterations=     9 aa    -0.409249         2.67551       -0.429575E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41309614     iterations=    17 aa    -0.560540       -0.755219       -0.940260E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44953605     iterations=     9 aa     -2.22760       -0.436549        0.983363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15414251     iterations=    14 aa    -0.830933         1.50053        -1.38849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20905404     iterations=    13 aa      1.63170        -1.35966        0.133462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30143038     iterations=    13 aa    -0.153652        0.411844E-01   -0.742893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.55763077     iterations=     9 aa     -1.12041       -0.952993       -0.939748    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11286314     iterations=    12 aa     0.358463         1.53554        -1.06510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88374249     iterations=    11 aa     -1.41489        0.216014E-01     1.21382    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.45278891     iterations=    15 aa     -1.13409         2.97183        -1.51314    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.45278891     iterations=    15 aa      1.04381        0.601180E-01    -1.33547    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22035212     iterations=    36 aa      1.54970        -1.67566       -0.285439E-01
guidesymopt> BEST orientation guidesym value     -23.45278891     for aa      1.010576400        0.1600584027        -1.154946732     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1880656     RMS=    0.6840054329E-02
guidesymcheck> mean and sd:         0.1602179170        0.4579183994 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.0631280482        3.0631280482       -3.6380561257
guidesymcheck> mean and sd:         0.1664289495        0.4691850890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        3.0715317737        6.1346598219       -3.6380561257
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71189 E=    -121.703166437059     steps=   68 RMS= 0.61173E-02 Markov E=    -122.188065617895     t=     4251.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71190 E=    -122.188397169421     steps=   66 RMS= 0.66564E-02 Markov E=    -122.188065617895     t=     4252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71191 E=    -121.848713481295     steps=  132 RMS= 0.69978E-02 Markov E=    -122.188397169421     t=     4252.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71192 E=    -121.456647263048     steps=   69 RMS= 0.57782E-02 Markov E=    -122.188397169421     t=     4252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71193 E=    -121.951217778928     steps=   73 RMS= 0.43563E-02 Markov E=    -122.188397169421     t=     4252.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71194 E=    -120.396293701418     steps=   96 RMS= 0.56435E-02 Markov E=    -122.188397169421     t=     4252.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71195 E=    -119.758682424218     steps=  106 RMS= 0.75685E-02 Markov E=    -122.188397169421     t=     4252.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71196 E=    -121.937549108535     steps=   62 RMS= 0.73577E-02 Markov E=    -122.188397169421     t=     4252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71197 E=    -119.552730115201     steps=   74 RMS= 0.68184E-02 Markov E=    -122.188397169421     t=     4252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71198 E=    -122.188764397358     steps=   64 RMS= 0.53701E-02 Markov E=    -122.188397169421     t=     4252.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71199 E=    -122.132290320724     steps=   63 RMS= 0.75772E-02 Markov E=    -122.188764397358     t=     4252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71200 E=    -121.199032418380     steps=  100 RMS= 0.72914E-02 Markov E=    -122.188764397358     t=     4252.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71201 E=    -122.254734717493     steps=   76 RMS= 0.61353E-02 Markov E=    -122.188764397358     t=     4252.5
guidesymopt> initial guidesym value for identity orientation=    -19.95353435    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.23621951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20799361     iterations=     8 aa      1.10680       -0.386897        0.859339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07632231     iterations=    13 aa      2.09949         1.00447       -0.281607    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87422234     iterations=     8 aa    -0.349340         1.22792       -0.264209E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.23621951     iterations=     9 aa     -2.11566       -0.706899       -0.516452    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02875075     iterations=    10 aa     -2.90029       -0.811141        0.124460    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06197802     iterations=    12 aa    -0.547452        0.479110E-01   -0.799383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07885900     iterations=     9 aa     -1.16927        0.433681         1.09508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28277474     iterations=     9 aa     0.752008E-01   -0.257955         3.00170    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.23621951     iterations=     7 aa     -2.36011        0.412625        -1.01863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34105730     iterations=     6 aa      1.86778        -1.40639        0.136070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34105730     iterations=    17 aa    -0.691414        0.429826        0.426714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33680127     iterations=    10 aa     -1.11385       -0.468567E-01    -1.59588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25077285     iterations=    12 aa      1.87801        0.190625E-01     2.24558    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.23621951     iterations=     8 aa     -1.57013        -1.51576       -0.181617E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00886249     iterations=    12 aa     -1.45363        0.674491        0.278078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98754180     iterations=     8 aa     -2.27471        -1.95761         1.08940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28277474     iterations=     9 aa    -0.183675        0.366113E-01    -1.08623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25077285     iterations=     8 aa     0.375877        -1.33468        0.208963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33680127     iterations=    10 aa      1.37282         1.66178       -0.460620E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05747565     iterations=    16 aa    -0.181569       -0.664359         1.04666    
guidesymopt> BEST orientation guidesym value     -23.23621951     for aa     -2.185047624         1.486083341        -1.349796219     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2547347     RMS=    0.6135346978E-02
guidesymcheck> mean and sd:         0.1523439551        0.3339744714 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      34        1.1608813260        1.1608813260       -3.8524689614
      20        1.1891532936        1.1891532936       -3.8483989194
      12        1.1899283031        1.1899283031       -3.5595810578
guidesymcheck> suggest replacing atom       12 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71202 E=     -121.0742501792 steps=   99 RMS= 0.64305E-02                               t=     4252.6
guidesymcheck> suggest replacing atom       34 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71203 E=     -121.0058989761 steps=   89 RMS= 0.63661E-02                               t=     4252.6
guidesymcheck> mean and sd:         0.1536855261        0.3338123175 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.1573938189        2.3465471125       -3.7930070760
      51        1.1917646566        1.1923410277       -3.8386267654
guidesymcheck> suggest replacing atom       51 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71204 E=     -120.9740673148 steps=  113 RMS= 0.59583E-02                               t=     4252.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71205 E=     -122.2540527691 steps=   22 RMS= 0.66040E-02                               t=     4252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71206 E=    -122.254219060703     steps=   53 RMS= 0.59751E-02 Markov E=    -122.254734717493     t=     4252.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71207 E=    -121.224262159652     steps=   87 RMS= 0.56686E-02 Markov E=    -122.254219060703     t=     4252.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71208 E=    -121.989276944409     steps=   53 RMS= 0.51543E-02 Markov E=    -122.254219060703     t=     4252.8
guidesymopt> initial guidesym value for identity orientation=    -19.91055321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.52476929    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15046934     iterations=     8 aa      2.21086       -0.484840        0.251305    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40192071     iterations=     7 aa    -0.504623         1.76676        -1.69812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98052468     iterations=     9 aa     -1.14425       -0.194008E-01   -0.134257    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.52476929     iterations=    27 aa    -0.619635E-01     1.07491         1.54510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04293410     iterations=     7 aa     -1.84369       -0.106685         1.85478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40192071     iterations=    12 aa    -0.710022        -1.89704         2.04845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06039558     iterations=    19 aa     -1.25225       -0.974401         1.87369    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36609887     iterations=    10 aa    -0.716243         2.95769        0.279703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36609887     iterations=     7 aa      1.57688        -2.73421       -0.316586    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.52476929     iterations=    16 aa    -0.107227        -2.30441        0.811800    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06039558     iterations=     8 aa     -1.30930        0.215407        0.525473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28051133     iterations=     9 aa     -1.07181         2.18668         1.17613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89465217     iterations=     9 aa    -0.262048         1.37331        0.165388    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40192071     iterations=     9 aa      1.08785        -1.32080        -1.07961    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.52476929     iterations=    12 aa     0.677102        0.682034        0.106619E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25580652     iterations=     9 aa    -0.957873       -0.794398E-01     1.48545    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28186090     iterations=     6 aa    -0.627438E-01    -1.14693        -1.11394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28186090     iterations=    12 aa     -1.65718         1.26990        0.429668    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79763947     iterations=     9 aa     -1.55147         1.62553        0.757647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28051133     iterations=     9 aa    -0.177634        -1.01319        0.857676    
guidesymopt> BEST orientation guidesym value     -23.52476929     for aa     0.6771020155        0.6820341239        0.1066189495E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9892769     RMS=    0.5154300575E-02
guidesymcheck> mean and sd:         0.1446682718        0.3602309309 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.2738365909        1.2738365909       -3.7256126163
      53        1.8482931624        1.8482931624       -2.9058841519
guidesymcheck> suggest replacing atom       53 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71209 E=     -121.1690232213 steps=   91 RMS= 0.70424E-02                               t=     4252.9
guidesymcheck> suggest replacing atom       34 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71210 E=     -121.2787186566 steps=   81 RMS= 0.79748E-02                               t=     4252.9
guidesymcheck> mean and sd:         0.1447069971        0.3622201415 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      34        1.2579416916        2.5317782825       -2.7038869806
      12        1.3195457007        1.3293674452       -3.2372501697
      26        1.8367601640        2.1374616521       -3.0766266321
guidesymcheck> suggest replacing atom       26 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71211 E=     -121.7783707763 steps=   64 RMS= 0.73207E-02                               t=     4253.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71212 E=     -121.2798089240 steps=  100 RMS= 0.78336E-02                               t=     4253.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71213 E=    -120.952411041039     steps=   97 RMS= 0.78843E-02 Markov E=    -121.989276944409     t=     4253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71214 E=    -120.819479111505     steps=  107 RMS= 0.57629E-02 Markov E=    -121.989276944409     t=     4253.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71215 E=    -121.956024839935     steps=   56 RMS= 0.79762E-02 Markov E=    -121.989276944409     t=     4253.2
guidesymopt> initial guidesym value for identity orientation=    -20.12359171    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.84616130    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.84616130     iterations=    15 aa     -2.27607       -0.219050       -0.754951    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24526355     iterations=    13 aa      2.03396         1.84590         1.21120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08475387     iterations=     9 aa    -0.525564         1.70129         1.75613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93546315     iterations=     7 aa    -0.693662         1.33638        0.137169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12086569     iterations=    16 aa    -0.358460E-01    -1.27477         1.48711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12086569     iterations=    11 aa     0.143015E-01    -1.28886         1.55400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98535969     iterations=     8 aa     -1.35626        0.719640        0.137023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41060020     iterations=    22 aa    -0.711298         1.62497        0.395269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41060020     iterations=    12 aa     0.772784         1.66265       -0.827496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24526355     iterations=    11 aa      2.41285        0.546927        0.856951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38839535     iterations=    13 aa      1.57541         1.43433       -0.242839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24526355     iterations=    10 aa    -0.881980       -0.726263         2.49145    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.84616130     iterations=    18 aa    -0.215417         1.10286         1.79104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41060020     iterations=    16 aa    -0.665706        -1.30165        -1.01482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38839535     iterations=    12 aa      2.00515        0.871963       -0.622364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16329402     iterations=    11 aa     0.427882         2.16404       -0.910163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43641468     iterations=    29 aa     0.860660       -0.642026        0.503781E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16329402     iterations=    10 aa      2.07762         1.60519        -1.55698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41060020     iterations=    16 aa     0.655401        -1.24647        0.572133    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.84616130     iterations=    10 aa     0.384179        0.907771        0.717718    
guidesymopt> BEST orientation guidesym value     -23.84616130     for aa    -0.2154168929         1.102863189         1.791040423     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9560248     RMS=    0.7976201515E-02
guidesymcheck> mean and sd:         0.1014813369        0.3065155112 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      15        1.0955211241        1.0955211241       -3.5555080736
      11        1.2896327828        1.2896327828       -3.5672369794
      53        1.7957535739        1.7957535739       -2.6192911152
guidesymcheck> suggest replacing atom       53 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71216 E=     -121.6590814500 steps=  120 RMS= 0.64023E-02                               t=     4253.3
guidesymcheck> suggest replacing atom       15 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71217 E=     -121.2670009318 steps=   45 RMS= 0.77219E-02                               t=     4253.3
guidesymcheck> mean and sd:         0.0978814406        0.3039500831 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      15        1.0225739942        2.1180951182       -2.5669403300
      12        1.2823977170        1.2983099714       -3.6263352762
      26        1.8540662414        2.0167393088       -3.1626954575
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71218 E=     -122.2514360981 steps=   89 RMS= 0.52210E-02                               t=     4253.4
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71219 E=     -121.2686960696 steps=   51 RMS= 0.69154E-02                               t=     4253.4
guidesymcheck> new minimum improves the energy from     -121.9560248     to     -122.2514361    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.6115979        -122.5204395    
 Qu      71220 E=    -122.611597930649     steps=   90 RMS= 0.45319E-02 Markov E=    -122.251436098053     t=     4253.4
guidesymopt> initial guidesym value for identity orientation=    -19.84998350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.93887465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31280864     iterations=    15 aa     -1.33508        -1.07457         1.27555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09345694     iterations=    10 aa     0.523321       -0.793813E-01     2.43326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34309943     iterations=    14 aa      2.24698        0.418223       -0.815696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43110054     iterations=    12 aa     -2.34349       -0.913762E-01     1.15834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34309943     iterations=     8 aa     0.205880        -1.07749         1.53494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88416433     iterations=    11 aa     0.142295       -0.330936        -1.13554    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.93887465     iterations=    20 aa    -0.792336         1.07092         2.52730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00094329     iterations=    13 aa    -0.528238         1.42528        -1.01708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34316520     iterations=     9 aa     -1.52818        -2.91459       -0.203793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07853364     iterations=     5 aa      1.87852        0.377003       -0.617809    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34309943     iterations=     7 aa      2.35926        -1.11403        -1.36049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34309943     iterations=    19 aa    -0.181169       -0.999018        0.869616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43110054     iterations=     9 aa      1.64498         1.89573        -1.39775    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34309943     iterations=    13 aa      2.38562       -0.941683        -1.31572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10148134     iterations=    10 aa    -0.546663        0.747363E-01   -0.858141    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.93887465     iterations=    15 aa    -0.854145         1.05884         2.59610    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43110054     iterations=     6 aa    -0.342502        -1.13260        -1.57628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31767271     iterations=     9 aa     -1.11461       -0.606056         2.28685    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31280864     iterations=    20 aa    -0.634161E-01    -2.12181        -2.08340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00943426     iterations=    14 aa      1.29703        -1.35824       -0.469868    
guidesymopt> BEST orientation guidesym value     -22.93887465     for aa     0.6348888639        0.7199964850        0.9320876593E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6115979     RMS=    0.4531891091E-02
guidesymcheck> mean and sd:         0.1976158517        0.3743087864 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.1987594541        0.3729617224 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71221 E=    -122.610871209382     steps=   58 RMS= 0.75003E-02 Markov E=    -122.611597930649     t=     4253.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71222 E=    -122.611254225065     steps=   55 RMS= 0.68403E-02 Markov E=    -122.610871209382     t=     4253.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71223 E=    -122.610932926029     steps=   55 RMS= 0.72569E-02 Markov E=    -122.611254225065     t=     4253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71224 E=    -122.611229825433     steps=   47 RMS= 0.70580E-02 Markov E=    -122.610932926029     t=     4253.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71225 E=    -121.467492562747     steps=  113 RMS= 0.75178E-02 Markov E=    -122.611229825433     t=     4253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71226 E=    -120.447494227801     steps=   78 RMS= 0.58309E-02 Markov E=    -122.611229825433     t=     4253.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71227 E=    -122.610738501708     steps=   61 RMS= 0.72769E-02 Markov E=    -122.611229825433     t=     4253.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71228 E=    -121.653958426350     steps=   62 RMS= 0.73105E-02 Markov E=    -122.610738501708     t=     4253.8
guidesymopt> initial guidesym value for identity orientation=    -20.14500299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.67473308    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21702655     iterations=     8 aa     -2.13349        0.135163E-01    -2.31189    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30898283     iterations=    12 aa      2.14976        -1.64854        -1.43725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33357862     iterations=     8 aa     0.308725         1.19420        -1.94000    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03104860     iterations=     8 aa     0.284600         2.51170        0.746032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43646193     iterations=    12 aa      1.14667         2.35810        -1.17613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36806359     iterations=    18 aa    -0.587885        -1.97981         2.01147    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.67473308     iterations=    11 aa      1.06436        -2.29817         1.23191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86204207     iterations=     7 aa      1.85828       -0.875410       -0.668839    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.67473308     iterations=     7 aa     0.678201        -2.35104         1.10833    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21702655     iterations=    10 aa    -0.300302        -1.46842       -0.320010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23747633     iterations=    17 aa     -2.36700       -0.163011         1.20364    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86160190     iterations=    13 aa      1.12896         2.30943        0.671516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93011674     iterations=    11 aa     -1.36703         1.02658        -2.17738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30898283     iterations=    10 aa    -0.808429       -0.564627       -0.417328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90774631     iterations=    12 aa     -1.07664       -0.550339        -2.68995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03104860     iterations=    15 aa      2.42729        0.244678       -0.490356    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.67473308     iterations=    21 aa     0.223716        -2.34951        0.939633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43646193     iterations=    13 aa    -0.933126         2.09275       -0.402147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43646193     iterations=    16 aa    -0.473638        -1.02918        -2.26246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30898283     iterations=    14 aa     0.271334         2.23322        0.688867    
guidesymopt> BEST orientation guidesym value     -22.67473308     for aa     0.2237162380        -2.349505126        0.9396331834     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6539584     RMS=    0.7310526572E-02
guidesymcheck> mean and sd:         0.2594426143        0.5107227106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        3.0094355164        3.0094355164       -3.7132547251
guidesymcheck> mean and sd:         0.2541617504        0.5009557039 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.9904830941        5.9999186105       -3.7132547251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71229 E=    -121.665702137253     steps=   69 RMS= 0.75078E-02 Markov E=    -121.653958426350     t=     4253.9
guidesymopt> initial guidesym value for identity orientation=    -20.19232699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29051503    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.58306799     iterations=    15 aa      1.10361       -0.602711        -2.31234    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83245338     iterations=    10 aa     0.324296        -1.62399       -0.439201    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25012220     iterations=    18 aa     0.838492E-01     1.24159        -1.80536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21834066     iterations=    13 aa     0.699949         2.15015        0.930053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22959938     iterations=    13 aa     0.368655E-01     2.18511       -0.871000    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00145647     iterations=    13 aa     -3.02622       -0.523383        0.670332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57643131     iterations=    17 aa     0.982491         1.96491        0.317830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14801268     iterations=    13 aa     0.412498       -0.877304         2.49718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91142017     iterations=     9 aa    -0.258477        0.804263        0.876297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57643131     iterations=    12 aa    -0.339043       -0.926045        0.723892    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72990175     iterations=     5 aa     -1.64806       -0.304053       -0.940852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40918818     iterations=    11 aa      1.42863       -0.710769       -0.461570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08401214     iterations=    14 aa    -0.945183         2.96314        0.520324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27297889     iterations=    11 aa     -1.17266       -0.173749         1.70531    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.58306799     iterations=    20 aa     0.475076        0.849009        0.511826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27297889     iterations=    17 aa    -0.159118         1.08090        -1.12906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21834066     iterations=    21 aa    -0.344475        -1.09595         1.47558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00145647     iterations=    11 aa    -0.249479       -0.397825        -1.42990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92889045     iterations=     8 aa     0.524233E-01   -0.879188         2.59270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40918818     iterations=    12 aa      1.10160         1.50864         1.66027    
guidesymopt> BEST orientation guidesym value     -22.58306799     for aa     0.4750763467        0.8490090916        0.5118258839     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6657021     RMS=    0.7507839202E-02
guidesymcheck> mean and sd:         0.2579442026        0.4887719433 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.9257079485        2.9257079485       -3.7660887147
guidesymcheck> mean and sd:         0.2572619439        0.4941469191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.9941482063        5.9198561547       -3.7660887147
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71230 E=    -121.634053046135     steps=   70 RMS= 0.71191E-02 Markov E=    -121.665702137253     t=     4254.0
guidesymopt> initial guidesym value for identity orientation=    -20.13436479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69381818    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96079481     iterations=     7 aa     0.951490         2.58584       -0.293334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25881057     iterations=    13 aa      2.38424         1.97242        0.639357E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38615509     iterations=    19 aa     -1.80109         1.33007        0.135698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38615509     iterations=    13 aa     0.986067        0.853294         2.66622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22905191     iterations=    13 aa     0.177948        -2.22168       -0.811666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22905191     iterations=    14 aa    -0.654918        0.793398       -0.166396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81545291     iterations=     7 aa     0.357518        0.173886         2.12233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11181894     iterations=    19 aa     -2.60563        0.208212E-01    0.798193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11439841     iterations=     8 aa      2.46305        0.346016       -0.487032    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36756624     iterations=    22 aa    -0.630870         2.02203       -0.295546    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.69381818     iterations=     8 aa    -0.546920        -2.17938        0.602343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36756624     iterations=    14 aa     -2.24726        0.371541        0.983293    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.69381818     iterations=    10 aa      1.95333        -1.97933         1.44963    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.69381818     iterations=    17 aa     0.394334        0.899607        0.686417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61985296     iterations=    12 aa     0.291891E-01     1.62114         2.62333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07287103     iterations=    11 aa    -0.931634        0.963183        -2.25930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81545291     iterations=    10 aa     -2.65748        0.958024        0.125650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36756624     iterations=    10 aa      1.30929         2.02247        -1.24020    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22905191     iterations=    12 aa    -0.191948        -2.28256       -0.984027    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.69381818     iterations=     8 aa     0.114124         1.02654         1.23855    
guidesymopt> BEST orientation guidesym value     -22.69381818     for aa    -0.5469201984        -2.179377639        0.6023433435     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6340530     RMS=    0.7119120168E-02
guidesymcheck> mean and sd:         0.2474721093        0.4943758083 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.9247857490        2.9247857490       -3.7543074128
guidesymcheck> mean and sd:         0.2500158597        0.4966523649 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.8916977867        5.8164835357       -3.7543074128
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71231 E=    -120.214718308020     steps=   76 RMS= 0.76644E-02 Markov E=    -121.634053046135     t=     4254.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71232 E=    -120.550225733616     steps=   88 RMS= 0.66840E-02 Markov E=    -121.634053046135     t=     4254.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71233 E=    -121.666077806711     steps=  120 RMS= 0.77111E-02 Markov E=    -121.634053046135     t=     4254.2
guidesymopt> initial guidesym value for identity orientation=    -20.17601641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27334390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42034624     iterations=     9 aa     -1.43471        0.661556       -0.416472    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.59324385     iterations=    10 aa     0.828963        0.502245       -0.440526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98610258     iterations=    10 aa      1.76893         1.69420         1.74646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58236111     iterations=    18 aa     -1.12479        0.276879        -1.94446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28014284     iterations=    17 aa     -1.13787       -0.704925E-02     1.45253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98867788     iterations=     8 aa      1.90552       -0.767432       -0.609883    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02532057     iterations=     8 aa    -0.636201       -0.138753        -2.98347    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32543573     iterations=    11 aa    -0.635563         2.23169       -0.544595    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.59324385     iterations=    13 aa     -2.16776         1.53119        -1.36234    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.59324385     iterations=     9 aa      1.33583        -2.23448         1.31586    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28014284     iterations=    14 aa    -0.325293         1.01133       -0.837292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42034624     iterations=    13 aa     -1.55363       -0.389535        0.646178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58236111     iterations=     9 aa      2.33186        0.319703E-01   -0.887414    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.59324385     iterations=    13 aa    -0.968636         1.04291         2.73022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42034624     iterations=    11 aa      1.41133       -0.752623       -0.504583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28014284     iterations=     9 aa     0.823159         1.14570        -2.46061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71761187     iterations=    10 aa    -0.733546         1.07052        0.559262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82058805     iterations=     9 aa     0.835974        -2.16615        -1.87988    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27334390     iterations=    11 aa     -1.23206        -2.91537       -0.831883E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02532057     iterations=    13 aa     -1.06785         2.50229        0.137308    
guidesymopt> BEST orientation guidesym value     -22.59324385     for aa      1.335833274        -2.234482984         1.315857603     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6660778     RMS=    0.7711069414E-02
guidesymcheck> mean and sd:         0.2569673520        0.4956931679 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        3.0129736013        3.0129736013       -3.7582139138
guidesymcheck> mean and sd:         0.2573634215        0.4896345193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.9422217818        5.9551953831       -3.7582139138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71234 E=    -119.154341414709     steps=   80 RMS= 0.66587E-02 Markov E=    -121.666077806711     t=     4254.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71235 E=    -121.003583745865     steps=  105 RMS= 0.74133E-02 Markov E=    -121.666077806711     t=     4254.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71236 E=    -121.920289597373     steps=   96 RMS= 0.52939E-02 Markov E=    -121.666077806711     t=     4254.4
guidesymopt> initial guidesym value for identity orientation=    -19.90011950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53376196    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.79053541     iterations=    11 aa    -0.266947         1.09698         1.84388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53376196     iterations=     9 aa     -2.37112       -0.100491         1.08683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50420749     iterations=    17 aa    -0.108961        -1.04411        -1.61573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98957568     iterations=    16 aa      2.48048        0.287371       -0.166864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80864932     iterations=     8 aa      1.74274       -0.385125        -1.54801    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27018950     iterations=    10 aa    -0.136339E-01    -1.04473         1.48193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97154790     iterations=    10 aa      1.94321       -0.759649         1.18108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26177467     iterations=     7 aa     0.865073        -1.56427        -1.50700    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14016749     iterations=     8 aa    -0.177822        0.829909E-01    -1.74904    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.79053541     iterations=    12 aa      1.10867       -0.581990        -2.31093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26177467     iterations=     9 aa    -0.708110         1.73202        -1.65571    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27018950     iterations=    17 aa    -0.704017       -0.625842       -0.446516E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53376196     iterations=    13 aa    -0.216326        -1.09115        -1.48239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27018950     iterations=     9 aa    -0.954159       -0.231251       -0.946448    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53376196     iterations=     9 aa     0.748631       -0.675617        0.394049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95712752     iterations=     9 aa    -0.156948        -1.69977       -0.823093    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.79053541     iterations=     9 aa    -0.159311        -2.29200        0.772159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26177467     iterations=     6 aa    -0.101725        -2.17781        -2.20039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38599375     iterations=    17 aa     -2.50037        0.384235        0.693327    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24211096     iterations=    14 aa    -0.255845         1.03285       -0.850035    
guidesymopt> BEST orientation guidesym value     -22.79053541     for aa    -0.1593113202        -2.291999014        0.7721588067     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9202896     RMS=    0.5293882203E-02
guidesymcheck> mean and sd:         0.2065477429        0.3483540081 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3556522700        1.3556522700       -2.4857520839
guidesymcheck> mean and sd:         0.2085753066        0.3590475287 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.3232574051        2.3831034360       -3.6931036669
      11        1.3556522701        1.5505705582       -3.2467099715
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71237 E=     -121.9203605254 steps=   64 RMS= 0.72419E-02                               t=     4254.4
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71238 E=     -120.9060755249 steps=   42 RMS= 0.64181E-02                               t=     4254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71239 E=    -121.354598276099     steps=   90 RMS= 0.70117E-02 Markov E=    -121.920289597373     t=     4254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71240 E=    -121.792849336609     steps=   55 RMS= 0.74710E-02 Markov E=    -121.920289597373     t=     4254.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71241 E=    -121.185281573903     steps=   51 RMS= 0.68872E-02 Markov E=    -121.920289597373     t=     4254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71242 E=    -121.919772174111     steps=   89 RMS= 0.72922E-02 Markov E=    -121.920289597373     t=     4254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71243 E=    -121.919999758341     steps=   57 RMS= 0.68206E-02 Markov E=    -121.919772174111     t=     4254.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71244 E=    -121.800953900328     steps=   94 RMS= 0.74362E-02 Markov E=    -121.919999758341     t=     4254.7
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.08027232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.26389628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44429330     iterations=     8 aa     -2.11568        0.320278         1.90190    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88115790     iterations=     8 aa     0.593281         1.54051        -1.27221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50307912     iterations=    17 aa    -0.555799         1.87178        -1.85829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44429330     iterations=     6 aa     -2.18055        0.196415         1.96724    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44429330     iterations=    28 aa     0.369839        -1.43588        0.315033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34903041     iterations=    11 aa      1.91691         2.13241        -1.26391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39381947     iterations=     7 aa     0.510554         3.01718        0.202086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28858831     iterations=    10 aa     0.836672         2.30164        -1.29777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57000871     iterations=    18 aa    -0.168026E-01    -2.23841        -1.14462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35760312     iterations=    16 aa     -1.12243         1.81705       -0.595751E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57000871     iterations=    10 aa    -0.561463         1.00869       -0.776831    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35019650     iterations=    11 aa    -0.124055         1.81540        -2.00647    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.26389628     iterations=    14 aa     0.439306        0.872292        0.558623    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.26389628     iterations=    13 aa     -1.45876        -1.61890        0.415612E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57000871     iterations=    15 aa    -0.145567        -2.26200        -1.20404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50307912     iterations=    13 aa    -0.714966        -2.41826        -2.43346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45435853     iterations=    18 aa      2.20054        -1.36408        -1.26805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39381947     iterations=     7 aa      1.92887         2.30851        0.114652    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28858831     iterations=    11 aa     -1.65234         1.30459        0.726947E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70609851     iterations=    13 aa    -0.948139        0.845274         1.52045    
guidesymopt> BEST orientation guidesym value     -23.26389628     for aa     0.9556319474        0.2980445803       -0.9163439867     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8009539     RMS=    0.7436165838E-02
guidesymcheck> mean and sd:         0.1522163071        0.2934625871 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.2216236198        1.2216236198       -2.4931667542
      11        1.4422566518        1.4422566518       -3.3082737851
guidesymcheck> suggest replacing atom       11 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71245 E=     -120.8925443344 steps=   73 RMS= 0.65285E-02                               t=     4254.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71246 E=     -121.1166303037 steps=   45 RMS= 0.56175E-02                               t=     4254.8
guidesymcheck> mean and sd:         0.1547707099        0.2979444151 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.2216236198        1.3911406040       -3.0408201412
      36        1.4422566518        2.6638802716       -3.0400672961
guidesymcheck> suggest replacing atom       36 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71247 E=     -121.4786058412 steps=   53 RMS= 0.65405E-02                               t=     4254.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71248 E=     -120.8714730544 steps=   54 RMS= 0.76312E-02                               t=     4254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71249 E=    -119.543895534564     steps=  109 RMS= 0.78575E-02 Markov E=    -121.800953900328     t=     4254.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71250 E=    -121.801406394644     steps=   57 RMS= 0.50241E-02 Markov E=    -121.800953900328     t=     4255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71251 E=    -120.921131946608     steps=   63 RMS= 0.74019E-02 Markov E=    -121.801406394644     t=     4255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71252 E=    -121.799989394630     steps=   56 RMS= 0.79925E-02 Markov E=    -121.801406394644     t=     4255.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71253 E=    -120.786928644525     steps=   77 RMS= 0.50124E-02 Markov E=    -121.799989394630     t=     4255.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71254 E=    -120.901857942768     steps=   70 RMS= 0.57749E-02 Markov E=    -121.799989394630     t=     4255.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71255 E=    -121.800532374562     steps=   80 RMS= 0.67299E-02 Markov E=    -121.799989394630     t=     4255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71256 E=    -121.312161596521     steps=   61 RMS= 0.31322E-02 Markov E=    -121.800532374562     t=     4255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71257 E=    -121.800828787447     steps=   58 RMS= 0.69001E-02 Markov E=    -121.800532374562     t=     4255.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71258 E=    -121.800725709997     steps=   60 RMS= 0.71878E-02 Markov E=    -121.800828787447     t=     4255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71259 E=    -121.326242393209     steps=   55 RMS= 0.57353E-02 Markov E=    -121.800725709997     t=     4255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71260 E=    -121.801570717446     steps=   59 RMS= 0.37646E-02 Markov E=    -121.800725709997     t=     4255.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71261 E=    -120.424468625503     steps=   64 RMS= 0.73057E-02 Markov E=    -121.801570717446     t=     4255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71262 E=    -121.801313771922     steps=   64 RMS= 0.50075E-02 Markov E=    -121.801570717446     t=     4255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71263 E=    -121.801249363473     steps=   58 RMS= 0.62093E-02 Markov E=    -121.801313771922     t=     4255.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71264 E=    -120.365483907472     steps=   97 RMS= 0.68474E-02 Markov E=    -121.801249363473     t=     4255.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71265 E=    -121.800388233297     steps=   68 RMS= 0.69720E-02 Markov E=    -121.801249363473     t=     4255.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71266 E=    -120.477904151988     steps=  102 RMS= 0.64146E-02 Markov E=    -121.800388233297     t=     4255.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71267 E=    -120.388034247308     steps=   71 RMS= 0.60663E-02 Markov E=    -121.800388233297     t=     4255.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71268 E=    -120.902106828397     steps=   85 RMS= 0.74065E-02 Markov E=    -121.800388233297     t=     4255.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71269 E=    -120.861208628965     steps=   74 RMS= 0.75471E-02 Markov E=    -121.800388233297     t=     4255.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71270 E=    -121.136512165825     steps=   77 RMS= 0.72037E-02 Markov E=    -121.800388233297     t=     4255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71271 E=    -121.800680701851     steps=   60 RMS= 0.68062E-02 Markov E=    -121.800388233297     t=     4255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71272 E=    -120.845715793266     steps=   54 RMS= 0.60935E-02 Markov E=    -121.800680701851     t=     4255.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71273 E=    -120.574863890486     steps=   68 RMS= 0.75995E-02 Markov E=    -121.800680701851     t=     4255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71274 E=    -121.801336880121     steps=   55 RMS= 0.51339E-02 Markov E=    -121.800680701851     t=     4255.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71275 E=    -120.851751734101     steps=   73 RMS= 0.69222E-02 Markov E=    -121.801336880121     t=     4256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71276 E=    -121.801379871117     steps=   74 RMS= 0.52750E-02 Markov E=    -121.801336880121     t=     4256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71277 E=    -121.310325917723     steps=   49 RMS= 0.50732E-02 Markov E=    -121.801379871117     t=     4256.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71278 E=    -120.192724749525     steps=  115 RMS= 0.66765E-02 Markov E=    -121.801379871117     t=     4256.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71279 E=    -121.801000065981     steps=  100 RMS= 0.57710E-02 Markov E=    -121.801379871117     t=     4256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71280 E=    -120.300175382210     steps=   88 RMS= 0.75937E-02 Markov E=    -121.801000065981     t=     4256.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71281 E=    -120.914463111127     steps=  106 RMS= 0.60320E-02 Markov E=    -121.801000065981     t=     4256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71282 E=    -120.955577125959     steps=   92 RMS= 0.72211E-02 Markov E=    -121.801000065981     t=     4256.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71283 E=    -121.496222731340     steps=   86 RMS= 0.78108E-02 Markov E=    -121.801000065981     t=     4256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71284 E=    -120.246529754140     steps=   71 RMS= 0.59488E-02 Markov E=    -121.801000065981     t=     4256.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71285 E=    -121.801436771805     steps=   73 RMS= 0.46378E-02 Markov E=    -121.801000065981     t=     4256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71286 E=    -120.716981296189     steps=   86 RMS= 0.77805E-02 Markov E=    -121.801436771805     t=     4256.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71287 E=    -119.521557573718     steps=  154 RMS= 0.69167E-02 Markov E=    -121.801436771805     t=     4256.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71288 E=    -121.325556018396     steps=   55 RMS= 0.71850E-02 Markov E=    -121.801436771805     t=     4256.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71289 E=    -121.403950440315     steps=   84 RMS= 0.71435E-02 Markov E=    -121.801436771805     t=     4256.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71290 E=    -120.505570403750     steps=   79 RMS= 0.54684E-02 Markov E=    -121.801436771805     t=     4256.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71291 E=    -120.946324972733     steps=   77 RMS= 0.77472E-02 Markov E=    -121.801436771805     t=     4256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71292 E=    -120.609831993109     steps=   75 RMS= 0.59839E-02 Markov E=    -121.801436771805     t=     4256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71293 E=    -121.801477805754     steps=   50 RMS= 0.37697E-02 Markov E=    -121.801436771805     t=     4256.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71294 E=    -120.058611642319     steps=  120 RMS= 0.76250E-02 Markov E=    -121.801477805754     t=     4256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71295 E=    -121.286167522994     steps=   71 RMS= 0.71309E-02 Markov E=    -121.801477805754     t=     4256.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71296 E=    -121.436315713255     steps=   70 RMS= 0.65283E-02 Markov E=    -121.801477805754     t=     4257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71297 E=    -121.800881964736     steps=   60 RMS= 0.65432E-02 Markov E=    -121.801477805754     t=     4257.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71298 E=    -121.801539145281     steps=   56 RMS= 0.37947E-02 Markov E=    -121.800881964736     t=     4257.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71299 E=    -122.611494540194     steps=   53 RMS= 0.44717E-02 Markov E=    -121.801539145281     t=     4257.1
guidesymopt> initial guidesym value for identity orientation=    -20.05544041    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.49209799    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25456893     iterations=     9 aa      1.08979       -0.896577         1.27104    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33215247     iterations=     8 aa     -1.22088       -0.296894         1.52945    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.49209799     iterations=    19 aa     -1.77469        -1.28050       -0.201136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37090651     iterations=    12 aa    -0.659625       -0.678960        0.993664E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42570471     iterations=     9 aa    -0.229809         2.08464        -2.07727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37090651     iterations=    12 aa     0.165384        -1.08979         1.78278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33215247     iterations=    20 aa    -0.564882        -2.30078        -1.37327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53517342     iterations=    15 aa    -0.884635E-01    0.446987        0.320935    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.49209799     iterations=    12 aa    -0.973333         1.02814         2.71592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33215247     iterations=    10 aa      1.99252       -0.507547        0.475428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24653965     iterations=    19 aa     0.213203E-01   -0.162263         2.86882    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66043521     iterations=     8 aa     -1.96363        -1.13722        -1.23421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33215247     iterations=    14 aa     0.477195         1.36815        -2.21674    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37090651     iterations=    12 aa    -0.194958         2.37769        0.961487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42570471     iterations=    14 aa     0.826275        -1.65223        -1.63227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29869303     iterations=    18 aa    -0.733844        -1.05299        -2.15594    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.49209799     iterations=     9 aa     0.792252        0.552527       -0.356578    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.49209799     iterations=     9 aa     -1.44442        -1.63518        0.509033E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33215247     iterations=     8 aa    -0.852565E-01     1.25666        -1.54482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59432999     iterations=     6 aa    -0.187897         1.90152         1.77519    
guidesymopt> BEST orientation guidesym value     -23.49209799     for aa    -0.9733333769         1.028143048         2.715921816     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.6114945     RMS=    0.4471736806E-02
guidesymcheck> mean and sd:         0.1239509879        0.2806824967 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      60        1.0580920580        1.0580920580       -3.8488572992
      36        1.1443644337        1.1443644337       -2.4968359967
      11        1.2875192274        1.2875192274       -3.2517105554
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71300 E=     -120.9501239692 steps=   46 RMS= 0.57040E-02                               t=     4257.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71301 E=     -122.6114767499 steps=   68 RMS= 0.54532E-02                               t=     4257.2
guidesymcheck> mean and sd:         0.1257690374        0.2840512634 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.1443644338        1.3312988594       -3.0709069376
      36        1.2875192274        2.4318836611       -2.4912954154
guidesymcheck> suggest replacing atom       36 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71302 E=     -122.2538093078 steps=   39 RMS= 0.71420E-02                               t=     4257.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71303 E=     -121.9812735692 steps=   44 RMS= 0.61266E-02                               t=     4257.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71304 E=    -121.221583591408     steps=   84 RMS= 0.76954E-02 Markov E=    -122.611494540194     t=     4257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71305 E=    -122.155025675665     steps=   56 RMS= 0.79363E-02 Markov E=    -122.611494540194     t=     4257.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71306 E=    -120.154983823062     steps=  107 RMS= 0.76628E-02 Markov E=    -122.611494540194     t=     4257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71307 E=    -122.117998037112     steps=   85 RMS= 0.50495E-02 Markov E=    -122.611494540194     t=     4257.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71308 E=    -121.949557019048     steps=  109 RMS= 0.73839E-02 Markov E=    -122.611494540194     t=     4257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71309 E=    -121.949025618022     steps=   68 RMS= 0.78965E-02 Markov E=    -122.611494540194     t=     4257.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71310 E=    -122.611649932667     steps=   50 RMS= 0.40591E-02 Markov E=    -122.611494540194     t=     4257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71311 E=    -121.389483032727     steps=   75 RMS= 0.67966E-02 Markov E=    -122.611649932667     t=     4257.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71312 E=    -122.201956724433     steps=   93 RMS= 0.62581E-02 Markov E=    -122.611649932667     t=     4257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71313 E=    -122.611369657531     steps=   98 RMS= 0.61535E-02 Markov E=    -122.611649932667     t=     4257.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71314 E=    -121.607055220875     steps=   88 RMS= 0.76890E-02 Markov E=    -122.611369657531     t=     4257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71315 E=    -121.079848374809     steps=   74 RMS= 0.71395E-02 Markov E=    -122.611369657531     t=     4257.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71316 E=    -122.611158246927     steps=   74 RMS= 0.66975E-02 Markov E=    -122.611369657531     t=     4257.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71317 E=    -122.611331888485     steps=   54 RMS= 0.63508E-02 Markov E=    -122.611158246927     t=     4257.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71318 E=    -120.985056995416     steps=   79 RMS= 0.73532E-02 Markov E=    -122.611331888485     t=     4258.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71319 E=    -122.611257817883     steps=   52 RMS= 0.62628E-02 Markov E=    -122.611331888485     t=     4258.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71320 E=    -121.655829444510     steps=   66 RMS= 0.62880E-02 Markov E=    -122.611257817883     t=     4258.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71321 E=    -121.361159969338     steps=   54 RMS= 0.57466E-02 Markov E=    -122.611257817883     t=     4258.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71322 E=    -121.263525708065     steps=   86 RMS= 0.43915E-02 Markov E=    -122.611257817883     t=     4258.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71323 E=    -121.630930378166     steps=   55 RMS= 0.74924E-02 Markov E=    -122.611257817883     t=     4258.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71324 E=    -121.706253353926     steps=  100 RMS= 0.74967E-02 Markov E=    -122.611257817883     t=     4258.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71325 E=    -121.835723194323     steps=  101 RMS= 0.79146E-02 Markov E=    -122.611257817883     t=     4258.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71326 E=    -122.201762401441     steps=   84 RMS= 0.62751E-02 Markov E=    -122.611257817883     t=     4258.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71327 E=    -121.557057512731     steps=   83 RMS= 0.50417E-02 Markov E=    -122.611257817883     t=     4258.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71328 E=    -121.843252489677     steps=  104 RMS= 0.54274E-02 Markov E=    -122.611257817883     t=     4258.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71329 E=    -122.610937210195     steps=   99 RMS= 0.75823E-02 Markov E=    -122.611257817883     t=     4258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71330 E=    -122.611452919171     steps=   53 RMS= 0.64538E-02 Markov E=    -122.610937210195     t=     4258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71331 E=    -121.514717856384     steps=   58 RMS= 0.76931E-02 Markov E=    -122.611452919171     t=     4258.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71332 E=    -121.748612456687     steps=   60 RMS= 0.68721E-02 Markov E=    -122.611452919171     t=     4258.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71333 E=    -120.612240381321     steps=  154 RMS= 0.66402E-02 Markov E=    -122.611452919171     t=     4258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71334 E=    -122.611346897048     steps=   62 RMS= 0.57446E-02 Markov E=    -122.611452919171     t=     4258.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71335 E=    -120.814274067014     steps=  117 RMS= 0.72129E-02 Markov E=    -122.611346897048     t=     4258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71336 E=    -120.273705726059     steps=  111 RMS= 0.53523E-02 Markov E=    -122.611346897048     t=     4258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71337 E=    -122.611172561399     steps=   49 RMS= 0.64760E-02 Markov E=    -122.611346897048     t=     4258.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71338 E=    -121.933445445622     steps=   57 RMS= 0.60111E-02 Markov E=    -122.611172561399     t=     4258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71339 E=    -122.153516432381     steps=   52 RMS= 0.61445E-02 Markov E=    -122.611172561399     t=     4258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71340 E=    -122.220594202764     steps=   50 RMS= 0.73021E-02 Markov E=    -122.611172561399     t=     4258.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71341 E=    -121.647704846841     steps=   67 RMS= 0.59578E-02 Markov E=    -122.611172561399     t=     4259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71342 E=    -120.904627208019     steps=   58 RMS= 0.72115E-02 Markov E=    -122.611172561399     t=     4259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71343 E=    -121.836357859043     steps=   42 RMS= 0.70076E-02 Markov E=    -122.611172561399     t=     4259.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71344 E=    -122.610959654645     steps=   69 RMS= 0.67951E-02 Markov E=    -122.611172561399     t=     4259.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71345 E=    -121.391020955714     steps=   54 RMS= 0.62915E-02 Markov E=    -122.610959654645     t=     4259.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71346 E=    -121.571718561634     steps=   85 RMS= 0.54466E-02 Markov E=    -122.610959654645     t=     4259.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71347 E=    -120.581931331973     steps=   76 RMS= 0.78825E-02 Markov E=    -122.610959654645     t=     4259.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71348 E=    -122.430084407302     steps=  141 RMS= 0.66268E-02 Markov E=    -122.610959654645     t=     4259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71349 E=    -122.611615654195     steps=   51 RMS= 0.41141E-02 Markov E=    -122.610959654645     t=     4259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71350 E=    -120.945708996178     steps=   65 RMS= 0.70446E-02 Markov E=    -122.611615654195     t=     4259.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71351 E=    -121.207895534436     steps=   90 RMS= 0.64263E-02 Markov E=    -122.611615654195     t=     4259.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71352 E=    -121.285583452081     steps=   61 RMS= 0.59834E-02 Markov E=    -122.611615654195     t=     4259.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.5658259        -122.5204395    
 Qu      71353 E=    -122.565825896259     steps=   75 RMS= 0.41716E-02 Markov E=    -122.611615654195     t=     4259.5
guidesymopt> initial guidesym value for identity orientation=    -20.07438596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.78241384    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88984386     iterations=     8 aa     -1.52360        0.571787         1.22921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11435483     iterations=    15 aa     -1.06214        0.597335E-01    -1.52408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25454351     iterations=    14 aa    -0.130231       -0.156091        0.956308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11435483     iterations=    13 aa      2.27995        -1.16225        -1.25212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11435483     iterations=    26 aa    -0.852392       -0.452850       -0.530405    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01702071     iterations=     8 aa      1.10289        -1.58560       -0.412006E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13940418     iterations=    11 aa    -0.745399         1.09178       -0.902452    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46871992     iterations=     5 aa    -0.790807        -1.34965       -0.176532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25454351     iterations=    13 aa      2.92180       -0.555340       -0.160779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71092361     iterations=    14 aa     -1.28144       -0.199824       -0.328223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08503622     iterations=     9 aa     0.697378       -0.276997         1.13489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94825696     iterations=     9 aa      1.98698       -0.296188       -0.317028    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.78241384     iterations=    15 aa     0.972747        -2.31406         1.20295    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71992641     iterations=    12 aa      2.02613       -0.674746         1.49245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23938228     iterations=     9 aa     0.234805        -2.05564        -2.06345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25454351     iterations=    10 aa     0.977586         2.84008        0.220134    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.78241384     iterations=    13 aa     0.396175        0.894031        0.661637    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.78241384     iterations=    23 aa     -2.35964        0.269702       -0.972865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.46871992     iterations=    13 aa     -1.92834        0.168595        -1.84774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02135268     iterations=     9 aa    -0.577357         1.92464       -0.771317E-01
guidesymopt> BEST orientation guidesym value     -23.78241384     for aa     0.3961754316        0.8940309159        0.6616374180     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.5658259     RMS=    0.4171646371E-02
guidesymcheck> mean and sd:         0.1305628608        0.4449966030 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.8959541153        2.8959541153       -3.5567166826
guidesymcheck> mean and sd:         0.1443229452        0.4767620587 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.9946142638        5.8905683792       -3.5567166826
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71354 E=    -122.610721524290     steps=   62 RMS= 0.77707E-02 Markov E=    -122.565825896259     t=     4259.5
guidesymopt> initial guidesym value for identity orientation=    -19.97066412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.25537602    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25662662     iterations=     8 aa    -0.420984E-01   -0.180533         2.07797    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33677772     iterations=    17 aa     -1.08417        0.528560        -2.27828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79157004     iterations=    10 aa     0.786364        -1.43830        0.708631E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33677772     iterations=    17 aa     0.716777        -1.04949         2.47515    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40704071     iterations=    11 aa      2.07371         1.68494        -1.48903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77792950     iterations=     8 aa      1.70346        0.607709       -0.257094E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.25537602     iterations=    10 aa     -1.57024        -1.51444       -0.365328E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33677772     iterations=    10 aa    -0.286291         2.37465        0.935245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12176210     iterations=    15 aa      1.47350        -1.81421       -0.389273E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21526912     iterations=     8 aa      1.35903        -1.56535       -0.287230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95120994     iterations=     8 aa      1.93654        0.596125        0.276522    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.25537602     iterations=    14 aa     -2.20295       -0.494298       -0.643124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44314948     iterations=    10 aa      1.30991        -1.03478       -0.997103    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.25537602     iterations=     8 aa     -1.01726        -1.95115        0.328489    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.25537602     iterations=    16 aa    -0.559760         1.10025         2.24338    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14942851     iterations=    15 aa     -1.14464       -0.177523         1.82859    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61382818     iterations=    12 aa     -1.13381        -1.11297        0.463659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89363438     iterations=     7 aa    -0.753476         1.03283        0.594920    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33677772     iterations=    11 aa    -0.586124         2.37591         1.04396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12176210     iterations=    22 aa      2.03632        -1.19073        0.316159    
guidesymopt> BEST orientation guidesym value     -23.25537602     for aa     0.6411040763        0.7152483970        0.7474798269E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.6107215     RMS=    0.7770692135E-02
guidesymcheck> mean and sd:         0.1582840006        0.3286686435 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.2495199548        1.2495199548       -3.4902489769
      11        1.3002347313        1.3002347313       -3.2528254598
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71355 E=     -122.6110716074 steps=   73 RMS= 0.70214E-02                               t=     4259.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71356 E=     -121.3328406023 steps=   59 RMS= 0.76313E-02                               t=     4259.7
guidesymcheck> mean and sd:         0.1617603588        0.3327044734 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.2201282973        2.4696482521       -3.4594908551
      36        1.3002347313        2.3866581232       -2.5145117164
guidesymcheck> suggest replacing atom       36 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71357 E=     -121.6888919373 steps=   85 RMS= 0.64411E-02                               t=     4259.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71358 E=     -121.6982443955 steps=   35 RMS= 0.72126E-02                               t=     4259.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71359 E=    -120.404096133655     steps=   67 RMS= 0.62674E-02 Markov E=    -122.610721524290     t=     4259.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71360 E=    -122.611510600795     steps=   82 RMS= 0.38851E-02 Markov E=    -122.610721524290     t=     4259.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71361 E=    -121.812309612667     steps=   63 RMS= 0.50862E-02 Markov E=    -122.611510600795     t=     4259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71362 E=    -122.611447745524     steps=   62 RMS= 0.50284E-02 Markov E=    -122.611510600795     t=     4259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71363 E=    -122.611102033477     steps=   57 RMS= 0.57817E-02 Markov E=    -122.611447745524     t=     4259.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71364 E=    -121.675246535178     steps=   94 RMS= 0.58413E-02 Markov E=    -122.611102033477     t=     4260.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71365 E=    -122.611100189927     steps=   49 RMS= 0.69657E-02 Markov E=    -122.611102033477     t=     4260.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71366 E=    -122.610351957448     steps=   51 RMS= 0.76509E-02 Markov E=    -122.611100189927     t=     4260.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71367 E=    -122.611587801744     steps=   76 RMS= 0.56265E-02 Markov E=    -122.610351957448     t=     4260.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71368 E=    -121.109885288602     steps=  103 RMS= 0.64049E-02 Markov E=    -122.611587801744     t=     4260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71369 E=    -122.610794114196     steps=   46 RMS= 0.78006E-02 Markov E=    -122.611587801744     t=     4260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71370 E=    -122.058165600306     steps=   59 RMS= 0.73060E-02 Markov E=    -122.610794114196     t=     4260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71371 E=    -120.817661419242     steps=   58 RMS= 0.51005E-02 Markov E=    -122.610794114196     t=     4260.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71372 E=    -122.611167245090     steps=   50 RMS= 0.68288E-02 Markov E=    -122.610794114196     t=     4260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71373 E=    -121.457106161390     steps=   66 RMS= 0.65277E-02 Markov E=    -122.611167245090     t=     4260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71374 E=    -120.994901401235     steps=   58 RMS= 0.57150E-02 Markov E=    -122.611167245090     t=     4260.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71375 E=    -121.817891195941     steps=   81 RMS= 0.74039E-02 Markov E=    -122.611167245090     t=     4260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71376 E=    -121.123085763797     steps=   84 RMS= 0.68820E-02 Markov E=    -122.611167245090     t=     4260.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71377 E=    -122.611215580770     steps=   84 RMS= 0.64723E-02 Markov E=    -122.611167245090     t=     4260.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71378 E=    -121.933459110566     steps=   53 RMS= 0.62640E-02 Markov E=    -122.611215580770     t=     4260.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71379 E=    -122.611310694470     steps=   46 RMS= 0.57643E-02 Markov E=    -122.611215580770     t=     4260.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71380 E=    -122.610906597384     steps=   56 RMS= 0.76308E-02 Markov E=    -122.611310694470     t=     4260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71381 E=    -121.157680613300     steps=   74 RMS= 0.73453E-02 Markov E=    -122.610906597384     t=     4260.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71382 E=    -121.999396271035     steps=   75 RMS= 0.78534E-02 Markov E=    -122.610906597384     t=     4260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71383 E=    -122.611073101341     steps=   55 RMS= 0.65246E-02 Markov E=    -122.610906597384     t=     4260.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71384 E=    -122.324636460594     steps=   90 RMS= 0.67950E-02 Markov E=    -122.611073101341     t=     4260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71385 E=    -120.740534885968     steps=  100 RMS= 0.53669E-02 Markov E=    -122.611073101341     t=     4260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71386 E=    -122.610972207087     steps=   52 RMS= 0.73333E-02 Markov E=    -122.611073101341     t=     4260.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71387 E=    -118.974021435819     steps=  100 RMS= 0.75597E-02 Markov E=    -122.610972207087     t=     4260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71388 E=    -122.610988463687     steps=   50 RMS= 0.59820E-02 Markov E=    -122.610972207087     t=     4260.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71389 E=    -122.216137085410     steps=   73 RMS= 0.74764E-02 Markov E=    -122.610988463687     t=     4261.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71390 E=    -121.520252750477     steps=   69 RMS= 0.45733E-02 Markov E=    -122.610988463687     t=     4261.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71391 E=    -122.059104500142     steps=   77 RMS= 0.79899E-02 Markov E=    -122.610988463687     t=     4261.1
guidesymopt> initial guidesym value for identity orientation=    -20.10245941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.65631660    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.65631660     iterations=    23 aa     0.249618        0.962610        0.969902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37957232     iterations=    10 aa    -0.671706       -0.859570        0.167979    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02478900     iterations=     7 aa      1.80539       -0.958736       -0.762426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19152060     iterations=     9 aa     0.196996       -0.357569        0.566012    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09578898     iterations=     9 aa    -0.411761        0.848110        -2.87731    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16806118     iterations=     9 aa     -1.26612       -0.906014        0.746451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33162833     iterations=     9 aa    -0.778340        0.249451        0.981316    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31948416     iterations=     8 aa     -1.31689       -0.973804        -1.80586    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16806118     iterations=    10 aa    -0.357434         2.26345         2.15627    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.65631660     iterations=    14 aa     0.771385        0.564201       -0.293108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31948416     iterations=    15 aa     -1.75041        0.916744         1.26941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40046013     iterations=    12 aa      2.78217        -1.17442       -0.204099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37957232     iterations=    13 aa    -0.351408        -1.06561        0.785835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40046013     iterations=    18 aa      2.81746        -1.07531       -0.197641    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.65631660     iterations=    22 aa     0.785388        -2.34817         1.13943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30464688     iterations=    13 aa     -1.08185         2.51207         1.05671    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.65631660     iterations=     8 aa    -0.898193         1.04468         2.66402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31948416     iterations=    10 aa      1.23451       -0.845710         1.31266    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40046013     iterations=    10 aa      2.30408         1.87099        0.566073E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16806118     iterations=    12 aa     -1.51612        0.341826E-01   -0.281525    
guidesymopt> BEST orientation guidesym value     -23.65631660     for aa     0.2496181726        0.9626104431        0.9699023785     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0591045     RMS=    0.7989917002E-02
guidesymcheck> mean and sd:         0.1013286104        0.2129468351 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        0.7586178888        0.7586178888       -2.4996235071
      45        0.9210219335        0.9210219335       -3.5509897979
      55        1.0038617020        1.0038617020       -3.5403179843
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71392 E=     -122.3898775066 steps=   37 RMS= 0.64309E-02                               t=     4261.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71393 E=     -121.6963243405 steps=   55 RMS= 0.65054E-02                               t=     4261.1
guidesymcheck> mean and sd:         0.1024460044        0.2179837108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        0.9672160815        1.7258339702       -3.0920085847
      55        1.0633963774        2.0672580794       -3.6736324712
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71394 E=     -122.3907580968 steps=   42 RMS= 0.67152E-02                               t=     4261.2
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71395 E=     -121.8305602149 steps=  103 RMS= 0.57234E-02                               t=     4261.2
guidesymcheck> new minimum improves the energy from     -122.0591045     to     -122.3898775    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71396 E=    -122.057628625479     steps=  130 RMS= 0.34916E-02 Markov E=    -122.389877506583     t=     4261.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71397 E=    -120.754618478070     steps=   68 RMS= 0.55068E-02 Markov E=    -122.057628625479     t=     4261.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71398 E=    -122.055754155259     steps=   72 RMS= 0.79914E-02 Markov E=    -122.057628625479     t=     4261.4
guidesymopt> initial guidesym value for identity orientation=    -20.01145124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15243614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.67680212     iterations=    10 aa     -2.13663         1.58293        -1.36908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31134737     iterations=    10 aa      1.60207        0.154177        0.409740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90999819     iterations=     8 aa      2.27164       -0.989652        -1.42710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31134737     iterations=    10 aa      1.60266        0.117692        0.374702    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.67680212     iterations=    11 aa    -0.723057         1.10100         2.47946    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92909301     iterations=    12 aa     -2.39457       -0.975580         1.01043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32537829     iterations=    26 aa     0.449420         1.05841        -2.21746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22071420     iterations=    17 aa    -0.244442E-01    -1.37544       -0.286935E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22071420     iterations=    14 aa     -2.44672       -0.474675E-01     2.01031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31134737     iterations=    13 aa     -1.07614         1.25633        -1.08426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84399481     iterations=    19 aa      2.86701         1.91823       -0.843994E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.67680212     iterations=    13 aa     0.542865        0.801815        0.379474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93932890     iterations=    13 aa    -0.959798         1.63256        0.258776    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.67680212     iterations=     8 aa     -2.35131        0.499951        -1.04121    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.67680212     iterations=    19 aa    -0.461046         1.11990         2.15606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33188333     iterations=    22 aa      1.00800        0.917887        -2.55008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79359233     iterations=    10 aa     -1.16964        0.233049       -0.442314    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29587574     iterations=    14 aa      1.62263        -1.43197        0.437436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84399481     iterations=    18 aa      1.83523         2.85419       -0.286713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82974789     iterations=     8 aa      1.28686         1.08249        -1.81064    
guidesymopt> BEST orientation guidesym value     -22.67680212     for aa     0.5428646923        0.8018151423        0.3794735826     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0557542     RMS=    0.7991400167E-02
guidesymcheck> mean and sd:         0.2068269977        0.3763842210 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.3638855371        1.3638855371       -3.7369431083
      64        1.7302443357        1.7302443357       -3.5872920402
guidesymcheck> suggest replacing atom       64 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71399 E=     -122.0563863894 steps=   40 RMS= 0.59227E-02                               t=     4261.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71400 E=     -121.0122962176 steps=   86 RMS= 0.48699E-02                               t=     4261.5
guidesymcheck> mean and sd:         0.2214370859        0.4098332853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9605977718        2.9245716782       -2.7965538452
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71401 E=    -120.723607992764     steps=   94 RMS= 0.63834E-02 Markov E=    -122.055754155259     t=     4261.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71402 E=    -122.055500015239     steps=   68 RMS= 0.65214E-02 Markov E=    -122.055754155259     t=     4261.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71403 E=    -122.193147812860     steps=   99 RMS= 0.50212E-02 Markov E=    -122.055500015239     t=     4261.6
guidesymopt> initial guidesym value for identity orientation=    -19.90575738    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.85020133    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.85020133     iterations=    16 aa      1.04871       -0.972180        -2.74458    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08820498     iterations=    13 aa     -1.07739        0.757182        -2.56393    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.85020133     iterations=    17 aa     0.342829        0.925778        0.771624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08820498     iterations=     9 aa     0.474359        -1.07634         2.13406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12597784     iterations=     7 aa     -1.19909       -0.595957         1.85779    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21606849     iterations=     8 aa    -0.134738       -0.118234         1.16211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12597784     iterations=    10 aa     0.733133         1.39513        -2.48828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31210019     iterations=    12 aa     -2.23800        0.384795        0.904019    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96405628     iterations=     7 aa    -0.751281E-01     1.23004       -0.873556    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28105389     iterations=    14 aa      1.74998       -0.544188         1.92750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86431711     iterations=     9 aa    -0.189588       -0.378579        -1.12146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15056020     iterations=    11 aa     0.618687        -1.77445        -1.56030    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31142575     iterations=    16 aa    -0.474184        0.827957       -0.491492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84163348     iterations=     8 aa      1.27404        -1.09605        0.674709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30186797     iterations=    12 aa     -2.78157        -1.39888        -1.23788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31210019     iterations=    16 aa    -0.216998        -1.10512        -1.44788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08820498     iterations=     9 aa     0.657224        -1.06094         2.37453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31142575     iterations=    21 aa     -1.02858       -0.934949         2.72104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21606849     iterations=    13 aa    -0.135101       -0.117605         1.15418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31210019     iterations=    10 aa     -2.34012        0.175956E-01     1.06770    
guidesymopt> BEST orientation guidesym value     -22.85020133     for aa     -2.347319905        0.1427091307       -0.9263134269     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1931478     RMS=    0.5021203228E-02
guidesymcheck> mean and sd:         0.2115771995        0.3968878483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.8547809168        1.8547809168       -3.4919403613
guidesymcheck> mean and sd:         0.2008832754        0.3552640832 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71404 E=    -121.300306552204     steps=   67 RMS= 0.70838E-02 Markov E=    -122.193147812860     t=     4261.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71405 E=    -122.201999664472     steps=   58 RMS= 0.78991E-02 Markov E=    -122.193147812860     t=     4261.7
guidesymopt> initial guidesym value for identity orientation=    -19.97166960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.79156058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18086339     iterations=     8 aa     0.191662E-02    -2.23585        -1.16570    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.79156058     iterations=    12 aa      1.11350       -0.535276        -2.25108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01834455     iterations=     5 aa     0.493519        -2.16754       -0.220418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18086339     iterations=     9 aa      1.86709       -0.774550        0.269713    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84692617     iterations=    11 aa    -0.507117        0.132017       -0.738708    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.79156058     iterations=    16 aa    -0.437096         1.10471         2.08422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02630403     iterations=     7 aa      2.00462        0.191560       -0.709895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28105427     iterations=    13 aa    -0.835695         1.97921       -0.295036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22692828     iterations=     7 aa     -2.66545         1.84117        0.164314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22692828     iterations=     9 aa    -0.488074         3.09232        0.225489    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28105427     iterations=    16 aa     -2.09357        0.719662        0.677356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08915550     iterations=    12 aa     -1.86115        0.946447        0.903350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84692617     iterations=    16 aa    -0.430118       -0.317415         1.00199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78958489     iterations=     9 aa      1.74007        0.990093        -2.14562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16520867     iterations=     9 aa     -1.01017       -0.952259E-01    -1.29219    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25787959     iterations=    14 aa    -0.540817        -1.42497       -0.609955    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18086339     iterations=    12 aa      1.54876        -1.28557       -0.111754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08915550     iterations=    12 aa      1.21105       -0.465295         1.41855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78958489     iterations=     8 aa     0.934603E-01    -1.67008       -0.486495    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.79156058     iterations=    17 aa     0.197333        -2.34402        0.924676    
guidesymopt> BEST orientation guidesym value     -22.79156058     for aa     -2.350647521        0.1595053817       -0.9334161974     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2019997     RMS=    0.7899062376E-02
guidesymcheck> mean and sd:         0.2135701591        0.3898511525 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.7448146309        1.7448146309       -3.4614697078
guidesymcheck> mean and sd:         0.2095829043        0.3652174032 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71406 E=    -122.415007341225     steps=   70 RMS= 0.69276E-02 Markov E=    -122.201999664472     t=     4261.8
guidesymopt> initial guidesym value for identity orientation=    -20.07716664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.75612554    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.75612554     iterations=    12 aa     -2.33428        0.972062        -1.21879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03939402     iterations=    13 aa     -1.14518       -0.941393         2.18424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.39419045     iterations=    10 aa     0.250243        -1.38335        -1.87624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15206048     iterations=    11 aa     -1.04808        0.408971        -1.58243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27820972     iterations=    11 aa      1.63686         2.00807        -1.34718    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09061967     iterations=    21 aa     0.496061         1.80190       -0.451969    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15206048     iterations=    20 aa     -1.00751       -0.142801       -0.657668    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.75612554     iterations=     7 aa     -2.26714         1.28177        -1.30474    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.75612554     iterations=    10 aa     -1.53373        -1.55909       -0.132099E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20318190     iterations=     6 aa    -0.242670       -0.344521E-01   -0.781788E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27086359     iterations=     8 aa      2.38195        0.155540        0.930206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20318190     iterations=    14 aa    -0.218848        0.167944        -1.66050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23321890     iterations=     8 aa    -0.822578         2.34401         1.12757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89757519     iterations=    11 aa    -0.420096       -0.224837       -0.337025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75898510     iterations=    10 aa      1.59087        -1.32863         1.07079    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30329645     iterations=    14 aa      1.49928       -0.537298       -0.252941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27820972     iterations=    12 aa    -0.869115E-02     2.25536       -0.726690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23321890     iterations=    12 aa      2.27220        0.344563       -0.714089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63656240     iterations=     9 aa    -0.780727        -1.75164       -0.890934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27820972     iterations=    21 aa      1.40929         2.10061        -1.28026    
guidesymopt> BEST orientation guidesym value     -22.75612554     for aa     -2.267142888         1.281771997        -1.304743428     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4150073     RMS=    0.6927623460E-02
guidesymcheck> mean and sd:         0.2087342760        0.3914694982 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        1.5369474561        1.5369474561       -3.7291763671
      36        1.5486046583        1.5486046583       -3.3202288876
      15        1.5685229467        1.5685229467       -3.7814178683
guidesymcheck> suggest replacing atom       15 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71407 E=     -121.8383107806 steps=   56 RMS= 0.60658E-02                               t=     4261.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71408 E=     -121.0275669565 steps=   75 RMS= 0.68623E-02                               t=     4261.9
guidesymcheck> mean and sd:         0.1950521345        0.3688018679 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.1396135473        3.6882182056       -2.7631465899
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71409 E=    -121.027436397610     steps=   87 RMS= 0.77047E-02 Markov E=    -122.415007341225     t=     4262.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71410 E=    -120.733511199524     steps=  113 RMS= 0.67159E-02 Markov E=    -122.415007341225     t=     4262.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71411 E=    -122.223022716120     steps=   73 RMS= 0.76037E-02 Markov E=    -122.415007341225     t=     4262.1
guidesymopt> initial guidesym value for identity orientation=    -20.02551465    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.39738718    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16603577     iterations=    11 aa    -0.578949        0.993293       -0.778304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32141097     iterations=    13 aa     -1.47352       -0.893561        -1.61062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.58285832     iterations=     7 aa     0.355202       -0.404943        -1.78577    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.39738718     iterations=    18 aa      1.04635        0.315700E-01    -1.39569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28719401     iterations=    18 aa     0.101571        -1.04975         1.66031    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26477771     iterations=    10 aa    -0.620484E-01    0.306970        -3.04047    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.39738718     iterations=    11 aa    -0.732048         1.07906         2.47243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73204431     iterations=     9 aa    -0.474407         1.06045        0.840625    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.58285832     iterations=     8 aa     0.448299       -0.182042       -0.876487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16041279     iterations=    13 aa    -0.666121        0.672188       -0.644160E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.39738718     iterations=    14 aa    -0.582292         1.09638         2.29008    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70389961     iterations=     8 aa      1.33564        0.849928        0.271351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69392912     iterations=     8 aa     -1.51938        0.282406         1.93626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32141097     iterations=    15 aa      1.87255        0.736091        -1.71565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28719401     iterations=     8 aa     0.555511E-01    -1.04013         1.58254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16603577     iterations=     7 aa    -0.987817        0.525778        0.209756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99688751     iterations=    13 aa     0.920115         1.23435        -2.11906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26477771     iterations=    10 aa      2.93721        0.699343E-01   -0.400635E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.39738718     iterations=    13 aa     -2.06898       -0.819860       -0.463259    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.39738718     iterations=    15 aa    -0.126040         1.07805         1.63789    
guidesymopt> BEST orientation guidesym value     -23.39738718     for aa    -0.5822921335         1.096383402         2.290076981     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.2230227     RMS=    0.7603700121E-02
guidesymcheck> mean and sd:         0.1533993238        0.3917414211 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.7288975376        1.7288975376       -3.1847963743
      36        1.8773547895        1.8773547895       -3.0542955768
guidesymcheck> suggest replacing atom       36 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71412 E=     -121.9181512813 steps=   46 RMS= 0.72839E-02                               t=     4262.1
guidesymcheck> suggest replacing atom       11 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71413 E=     -121.0225236093 steps=   34 RMS= 0.78865E-02                               t=     4262.1
guidesymcheck> mean and sd:         0.1681987544        0.4308919547 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      54        1.4745855190        2.5600455122       -3.0196069388
      11        1.8212840505        3.5501815881       -2.2830462970
      29        1.8959010467        2.0119856018       -1.8478403822
guidesymcheck> suggest replacing atom       29 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71414 E=     -121.8805731928 steps=   59 RMS= 0.66365E-02                               t=     4262.2
guidesymcheck> suggest replacing atom       54 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71415 E=     -121.0094745686 steps=   90 RMS= 0.72413E-02                               t=     4262.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71416 E=    -121.128633908004     steps=   68 RMS= 0.64238E-02 Markov E=    -122.223022716120     t=     4262.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71417 E=    -122.223710872219     steps=   57 RMS= 0.63546E-02 Markov E=    -122.223022716120     t=     4262.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71418 E=    -122.073156226647     steps=  125 RMS= 0.70119E-02 Markov E=    -122.223710872219     t=     4262.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71419 E=    -121.565274745113     steps=  124 RMS= 0.77248E-02 Markov E=    -122.223710872219     t=     4262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71420 E=    -121.040981546490     steps=   86 RMS= 0.79277E-02 Markov E=    -122.223710872219     t=     4262.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71421 E=    -121.142398401448     steps=  177 RMS= 0.78344E-02 Markov E=    -122.223710872219     t=     4262.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71422 E=    -119.520572813106     steps=  100 RMS= 0.66399E-02 Markov E=    -122.223710872219     t=     4262.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71423 E=    -122.314483455773     steps=   58 RMS= 0.62541E-02 Markov E=    -122.223710872219     t=     4262.7
guidesymopt> initial guidesym value for identity orientation=    -20.03572965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.11220652    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70166079     iterations=     6 aa     0.416156        0.333635         2.52269    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.11220652     iterations=    15 aa      1.53604        -2.16337         1.36011    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.11220652     iterations=    19 aa     0.279261        0.957680        0.911462    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.11220652     iterations=    12 aa      1.09653       -0.696561        -2.43926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70166079     iterations=     9 aa      1.42838         2.67689       -0.610965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11375954     iterations=    14 aa    -0.132412       -0.753444        -1.49070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31956811     iterations=    27 aa      2.14523        0.320927        -1.99037    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22829673     iterations=     6 aa      2.12651        0.491923         1.01550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25247639     iterations=     9 aa     0.940602         1.63601         1.71708    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.11220652     iterations=    10 aa    -0.569314E-01     1.07012         1.52278    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.11220652     iterations=    14 aa     -1.10210        -1.89977        0.286871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22611044     iterations=    10 aa    -0.202290       -0.314244E-01    0.139104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01683716     iterations=     8 aa     -1.48607       -0.684723         2.33717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31956811     iterations=     9 aa     -1.39348       -0.980959        -1.50556    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22611044     iterations=    12 aa      2.47168        -1.65732       -0.190856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23281431     iterations=    11 aa     -1.02930       -0.736021         2.45674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31956811     iterations=     7 aa    -0.716901         1.52860        0.660806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22611044     iterations=    12 aa    -0.197299       -0.593257E-01    0.414087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22611044     iterations=    10 aa     -3.00909        -1.42840       -0.120072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25247639     iterations=    15 aa     0.861953        -1.57034        -1.47656    
guidesymopt> BEST orientation guidesym value     -23.11220652     for aa    -0.5693142040E-01     1.070115166         1.522775471     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3144835     RMS=    0.6254111965E-02
guidesymcheck> mean and sd:         0.1949078899        0.4304715251 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      53        1.4893733468        1.4893733468       -3.2117187647
      15        1.4948164838        1.4948164838       -3.5410530358
      11        1.7314619916        1.7314619916       -3.1992640127
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71424 E=     -122.3134412151 steps=   34 RMS= 0.62694E-02                               t=     4262.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71425 E=     -122.2403556085 steps=   60 RMS= 0.62325E-02                               t=     4262.8
guidesymcheck> mean and sd:         0.2074526452        0.4618191757 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.6982270385        3.4296890301       -3.0606270321
      29        1.9171035506        2.0676401103       -3.0575895833
guidesymcheck> suggest replacing atom       29 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71426 E=     -122.2044600558 steps=   72 RMS= 0.70614E-02                               t=     4262.9
guidesymcheck> suggest replacing atom       11 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71427 E=     -121.0227376799 steps=   40 RMS= 0.67980E-02                               t=     4262.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71428 E=    -121.095068834528     steps=   57 RMS= 0.74473E-02 Markov E=    -122.314483455773     t=     4262.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71429 E=    -122.229150442983     steps=   64 RMS= 0.67720E-02 Markov E=    -122.314483455773     t=     4262.9
guidesymopt> initial guidesym value for identity orientation=    -19.95574267    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11603113    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84366008     iterations=     7 aa    -0.582743        0.272918        -1.95044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.26184911     iterations=    14 aa     0.895418        0.399465       -0.685918    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71103207     iterations=    16 aa    -0.222326        -1.54713         1.86297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64425468     iterations=     9 aa     0.659054         1.73310        0.787676E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08343241     iterations=     6 aa     -1.48964       -0.712477         2.33455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05700512     iterations=     9 aa     -1.30386       -0.759855         1.70796    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23076155     iterations=    20 aa      2.04282         1.22230         1.37456    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23076155     iterations=     8 aa      2.15759        0.508219         1.06545    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64425468     iterations=    14 aa    -0.957365       -0.905652       -0.672374    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20299303     iterations=    12 aa      1.17011        0.203592         2.06603    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08343241     iterations=    10 aa     0.354397         1.32251        -1.51452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29085053     iterations=    10 aa     -1.12318         1.33371        -1.21849    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29085053     iterations=     9 aa     -1.45692       -0.823702        0.899615    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05700512     iterations=     9 aa      1.69000         1.41699         1.54186    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.26184911     iterations=    15 aa     0.813834        -2.33735         1.15539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31403668     iterations=    17 aa     0.891141        -2.05930       -0.473443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71103207     iterations=    10 aa     -1.31254        0.726102E-02   -0.535709    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.26184911     iterations=    10 aa     -1.29027         2.84597        -1.51767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29085053     iterations=    16 aa     -1.02576         1.45288        -1.34089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29085053     iterations=    25 aa     -1.21981        -1.29392         1.34008    
guidesymopt> BEST orientation guidesym value     -23.26184911     for aa     0.8954178833        0.3994647656       -0.6859175740     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2291504     RMS=    0.6771987014E-02
guidesymcheck> mean and sd:         0.1861839887        0.5179965409 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.7681630477        1.7681630477       -2.9357036886
      11        1.8250966632        1.8250966632       -3.1857102761
      45        2.9723985496        2.9723985496       -3.6603349847
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71430 E=     -122.2423527228 steps=   54 RMS= 0.58281E-02                               t=     4263.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71431 E=     -121.2602008241 steps=   44 RMS= 0.79587E-02                               t=     4263.0
guidesymcheck> mean and sd:         0.1696661613        0.4808408358 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.7945097421        2.2213787027       -2.9886541589
      45        2.9034096005        5.8758081501       -3.5281660900
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71432 E=     -121.5984265126 steps=   48 RMS= 0.57022E-02                               t=     4263.1
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71433 E=     -121.9368686647 steps=   80 RMS= 0.54585E-02                               t=     4263.1
guidesymcheck> new minimum improves the energy from     -122.2291504     to     -122.2423527    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71434 E=    -121.516445154430     steps=   86 RMS= 0.61251E-02 Markov E=    -122.242352722797     t=     4263.2
guidesymopt> initial guidesym value for identity orientation=    -19.88883785    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.12082563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13351747     iterations=    12 aa     0.934500         1.61259         1.66015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11526244     iterations=    15 aa     -2.38838        0.137218        0.653425    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.12082563     iterations=    17 aa     0.650172        0.698554        0.710778E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25548725     iterations=    11 aa    -0.746539        0.869133       -0.426741    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10186492     iterations=     8 aa    -0.970935E-01     1.47877        -1.72303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10186492     iterations=     9 aa     -1.07961        0.662471       -0.115086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91148671     iterations=     9 aa    -0.943046        0.777776        0.495082    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.12082563     iterations=    15 aa     0.982366        -1.13711        -2.90017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25548725     iterations=    17 aa     -1.22902       -0.533774         1.80155    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.12082563     iterations=    20 aa    -0.367547E-01     1.06190         1.50677    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15076579     iterations=    18 aa    -0.799050        -1.23412        -1.06268    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.12082563     iterations=    12 aa     -2.13374       -0.677544       -0.529478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.50033662     iterations=     9 aa    -0.473494        -1.69921         1.28080    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.37551310     iterations=     6 aa      2.27551       -0.381490        -1.61711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10186492     iterations=    13 aa      1.93117        0.601878         1.04969    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.12082563     iterations=    10 aa     -2.11618       -0.717723       -0.508352    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15076579     iterations=     7 aa     -1.58987       -0.687541        -1.96905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12639765     iterations=     9 aa     0.875159       -0.805859        0.892143    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.45500389     iterations=    15 aa     -2.43162         1.18577       -0.312634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12639765     iterations=    10 aa     0.396077        -1.07396        0.548338E-01
guidesymopt> BEST orientation guidesym value     -24.12082563     for aa     0.9823655658        -1.137105005        -2.900171258     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.2423527     RMS=    0.6125148706E-02
guidesymcheck> mean and sd:         0.0911146200        0.3588391219 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      53        1.1801703584        1.1801703584       -3.4409161117
      29        1.4074099726        1.4074099726       -2.6501741113
      11        2.1595246148        2.1595246148       -3.5032907681
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71435 E=     -122.2415941209 steps=   21 RMS= 0.73630E-02                               t=     4263.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71436 E=     -121.7890652018 steps=   72 RMS= 0.50076E-02                               t=     4263.3
guidesymcheck> mean and sd:         0.0728176171        0.2703280229 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        1.0926136275        3.2521382423       -3.0645701811
      36        1.1999858735        2.0552831063       -2.6263035033
      45        1.2834972573        1.3116128885       -1.8685057318
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71437 E=     -122.2415365437 steps=   46 RMS= 0.76656E-02                               t=     4263.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71438 E=     -122.2118096949 steps=   55 RMS= 0.59964E-02                               t=     4263.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71439 E=    -122.241971984785     steps=   54 RMS= 0.52800E-02 Markov E=    -122.242352722797     t=     4263.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71440 E=    -122.241766022101     steps=   55 RMS= 0.69024E-02 Markov E=    -122.241971984785     t=     4263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71441 E=    -121.327188710835     steps=   59 RMS= 0.59068E-02 Markov E=    -122.241766022101     t=     4263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71442 E=    -121.447432612596     steps=   44 RMS= 0.62147E-02 Markov E=    -122.241766022101     t=     4263.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71443 E=    -121.630973691060     steps=   74 RMS= 0.56101E-02 Markov E=    -122.241766022101     t=     4263.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71444 E=    -122.241408982563     steps=   85 RMS= 0.76929E-02 Markov E=    -122.241766022101     t=     4263.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71445 E=    -122.242105725963     steps=   50 RMS= 0.51784E-02 Markov E=    -122.241408982563     t=     4263.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71446 E=    -122.390532818985     steps=  117 RMS= 0.73769E-02 Markov E=    -122.242105725963     t=     4263.6
guidesymopt> initial guidesym value for identity orientation=    -20.11651790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.94813744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96145289     iterations=     8 aa    -0.133979         2.60942       -0.652987    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.94813744     iterations=    13 aa     0.309705        0.933946        0.853729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19195136     iterations=     7 aa      3.05671       -0.461017       -0.374124E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58398030     iterations=    12 aa     -1.06617        -1.80709       -0.625331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72903230     iterations=     9 aa      1.67660         2.54623       -0.591938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01512053     iterations=    11 aa    -0.731812         1.22930        -2.62296    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.94813744     iterations=    14 aa     0.787568        -2.35008         1.14176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40146507     iterations=    16 aa      1.46680         1.64932        0.873104E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26671042     iterations=    10 aa      2.25926         1.30691         1.30508    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25096739     iterations=     9 aa    -0.945014       -0.947677        -2.32904    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.94813744     iterations=    15 aa     0.243726        0.965066        0.987110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40146507     iterations=    10 aa      1.03542        -1.00731         2.85718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25096739     iterations=     5 aa     -1.78294         1.24023        0.510686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21606942     iterations=    11 aa      1.31428        -1.53590       -0.294537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14435966     iterations=     8 aa     0.236594        -2.09036        -2.06839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40146507     iterations=    10 aa     -1.47404         2.22408         1.32641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00194981     iterations=    11 aa     0.465891         1.64046        -2.28234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26671042     iterations=    20 aa    -0.633355        0.711073       -0.786243E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64460200     iterations=     9 aa     0.535817        0.534470        -2.67996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14435966     iterations=    10 aa      1.24486         1.18285         1.20237    
guidesymopt> BEST orientation guidesym value     -23.94813744     for aa     0.2437259985        0.9650658255        0.9871102671     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3905328     RMS=    0.7376879217E-02
guidesymcheck> mean and sd:         0.0993122088        0.3049183664 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      45        1.0704686452        1.0704686452       -2.4240361991
      36        1.0807124843        1.0807124843       -3.3306865447
      53        1.1097131286        1.1097131286       -3.4083422981
      54        1.2118979565        1.2118979565       -3.8189382119
      56        1.2201400764        1.2201400764       -3.9160824727
guidesymcheck> suggest replacing atom       56 with missing image for atom       45
guidesymcheck> suggest replacing atom       54 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71447 E=     -121.3486856234 steps=   92 RMS= 0.72506E-02                               t=     4263.7
guidesymcheck> suggest replacing atom       45 with missing image for atom       56
guidesymcheck> suggest replacing atom       36 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71448 E=     -120.5473583247 steps=   71 RMS= 0.46924E-02                               t=     4263.7
guidesymcheck> mean and sd:         0.0967566462        0.2981474991 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      36        1.0704686452        2.1511811295       -2.9413780358
      11        1.0807124843        1.0908644018       -2.4883278387
      54        1.2151737444        2.4270717009       -3.0892230481
      60        1.2809167753        1.2866630916       -3.3739182555
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
guidesymcheck> suggest replacing atom       54 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71449 E=     -120.0995023151 steps=   89 RMS= 0.58466E-02                               t=     4263.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
guidesymcheck> suggest replacing atom       11 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71450 E=     -122.0213022951 steps=   76 RMS= 0.78643E-02                               t=     4263.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71451 E=    -121.844866973626     steps=  119 RMS= 0.67109E-02 Markov E=    -122.390532818985     t=     4263.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71452 E=    -122.241839068256     steps=   51 RMS= 0.70474E-02 Markov E=    -122.390532818985     t=     4263.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71453 E=    -120.680990881634     steps=  135 RMS= 0.76401E-02 Markov E=    -122.390532818985     t=     4264.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71454 E=    -120.975596175073     steps=   64 RMS= 0.78476E-02 Markov E=    -122.390532818985     t=     4264.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71455 E=    -122.400137572707     steps=   60 RMS= 0.74900E-02 Markov E=    -122.390532818985     t=     4264.1
guidesymopt> initial guidesym value for identity orientation=    -20.14926458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.88606725    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24697908     iterations=    10 aa    -0.786957         1.98886       -0.189528    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31420363     iterations=    22 aa     -1.02476        -2.31353        -1.25850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33270278     iterations=    10 aa      2.37987       -0.518386        -1.02326    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72341265     iterations=    11 aa    -0.378112        -1.80124       -0.456476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53374150     iterations=     9 aa    -0.341133        -1.58024        -2.50648    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.88606725     iterations=    20 aa    -0.232647        -2.28692        0.746476    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69768799     iterations=    11 aa     0.404974        0.351915         2.79136    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.88606725     iterations=    12 aa     0.989699        0.181292        -1.11244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25953224     iterations=    10 aa      1.09390        0.534448         2.24258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33270278     iterations=    13 aa      2.36000       -0.100885       -0.866032    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.88606725     iterations=    14 aa    -0.699711        -2.12932        0.519349    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.88606725     iterations=    13 aa     0.577603        0.757264        0.246448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31420363     iterations=    11 aa      2.26570         1.10989         1.24936    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98368790     iterations=     8 aa     0.636532         2.24626        0.944626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33270278     iterations=     9 aa    -0.110920       -0.998493         1.26555    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.88606725     iterations=    15 aa     0.764475        0.568902       -0.269640    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.88606725     iterations=     8 aa    -0.593425        -2.17327        0.573973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33270278     iterations=    11 aa     -1.03506        0.810460        -2.59003    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.88606725     iterations=    26 aa     0.148942         1.00173         1.17234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03527406     iterations=    23 aa     -1.37213        0.347934E-01     1.55135    
guidesymopt> BEST orientation guidesym value     -23.88606725     for aa     0.9896991556        0.1812918418        -1.112439138     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.4001376     RMS=    0.7489984734E-02
guidesymcheck> mean and sd:         0.1167245886        0.3386903062 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      45        1.1420582250        1.1420582250       -2.5173858884
      56        1.2243243930        1.2243243930       -3.9160042181
      54        1.2972063260        1.2972063260       -3.7260171955
      60        1.3034548199        1.3034548199       -3.7733185357
guidesymcheck> suggest replacing atom       60 with missing image for atom       45
guidesymcheck> suggest replacing atom       54 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71456 E=     -120.9039112823 steps=   43 RMS= 0.71219E-02                               t=     4264.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       60
guidesymcheck> suggest replacing atom       56 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71457 E=     -122.1015881537 steps=   64 RMS= 0.55882E-02                               t=     4264.2
guidesymcheck> mean and sd:         0.1136161972        0.3286212187 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      60        1.1082868367        2.4117416566       -3.4175733551
      36        1.1420582250        2.2503450618       -3.3166453265
      11        1.1453107362        1.1484067120       -2.2582096535
      56        1.2392616923        2.4635860853       -2.7190348992
      54        1.2609554131        2.5581617391       -3.8376596945
guidesymcheck> suggest replacing atom       54 with missing image for atom       60
guidesymcheck> suggest replacing atom       56 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71458 E=     -122.3949993938 steps=  158 RMS= 0.66232E-02                               t=     4264.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       54
guidesymcheck> suggest replacing atom       36 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71459 E=     -121.7478123937 steps=   75 RMS= 0.69494E-02                               t=     4264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71460 E=    -118.990205766275     steps=   97 RMS= 0.68742E-02 Markov E=    -122.400137572707     t=     4264.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71461 E=    -122.399975443609     steps=   55 RMS= 0.78943E-02 Markov E=    -122.400137572707     t=     4264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71462 E=    -122.401087098259     steps=   52 RMS= 0.43800E-02 Markov E=    -122.399975443609     t=     4264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71463 E=    -122.400900723940     steps=   40 RMS= 0.73488E-02 Markov E=    -122.401087098259     t=     4264.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71464 E=    -121.876765348322     steps=   80 RMS= 0.69770E-02 Markov E=    -122.400900723940     t=     4264.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71465 E=    -120.869330589269     steps=   85 RMS= 0.69068E-02 Markov E=    -122.400900723940     t=     4264.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71466 E=    -122.400756571422     steps=   61 RMS= 0.59945E-02 Markov E=    -122.400900723940     t=     4264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71467 E=    -122.400486260630     steps=   50 RMS= 0.65608E-02 Markov E=    -122.400756571422     t=     4264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71468 E=    -122.400163035530     steps=   48 RMS= 0.71508E-02 Markov E=    -122.400486260630     t=     4264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71469 E=    -122.400401806331     steps=   58 RMS= 0.62360E-02 Markov E=    -122.400163035530     t=     4264.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71470 E=    -122.222009508589     steps=   59 RMS= 0.65106E-02 Markov E=    -122.400401806331     t=     4264.7
guidesymopt> initial guidesym value for identity orientation=    -20.00586986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99695011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.99695011     iterations=    16 aa      1.08218       -0.134500        -1.65791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52675820     iterations=     8 aa     0.260903        0.396964         2.66041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28019042     iterations=    11 aa    -0.306827       -0.942947        0.944754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.99695011     iterations=    18 aa    -0.705253         1.08879         2.44900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14023312     iterations=    12 aa     0.716231         2.32700        -1.10612    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.52106972     iterations=     9 aa      2.43511        0.801804         1.89497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14023312     iterations=     9 aa     0.990499       -0.238793         1.07211    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68376728     iterations=     7 aa     -1.38991       -0.467804        0.898920E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99363676     iterations=    11 aa      2.01295        0.328598        -1.98224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13802544     iterations=    19 aa    -0.710859        0.691458        0.163683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.48226856     iterations=     9 aa     0.192309        -1.85986        0.437503E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13802544     iterations=    22 aa      1.95672       -0.977239        0.457471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13802544     iterations=    17 aa      2.33135        0.413705E-01    0.969534    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.99695011     iterations=    18 aa     0.352767        0.917574        0.773816    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.99695011     iterations=    15 aa      1.01015        0.144395        -1.17854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13802544     iterations=    10 aa    -0.559206        0.819804       -0.204138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28019042     iterations=     7 aa      2.16846        0.574752       -0.537859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97520161     iterations=    10 aa    -0.153670       -0.219553        0.833003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13802544     iterations=    20 aa      2.36379        0.720947         1.22207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28019042     iterations=     8 aa    -0.696220       -0.648392        0.122665E-01
guidesymopt> BEST orientation guidesym value     -23.99695011     for aa      1.105928659       -0.4318664856        -2.096757452     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2220095     RMS=    0.6510558247E-02
guidesymcheck> mean and sd:         0.1046684967        0.3450905928 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      53        1.1852740722        1.1852740722       -3.3665421889
      56        1.3352683683        1.3352683683       -3.8951178449
      54        1.3892136979        1.3892136979       -3.8097219593
      45        1.5006487406        1.5006487406       -2.2551722817
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
guidesymcheck> suggest replacing atom       54 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71471 E=     -122.2085309407 steps=   54 RMS= 0.51054E-02                               t=     4264.7
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
guidesymcheck> suggest replacing atom       56 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71472 E=     -120.7880391690 steps=   70 RMS= 0.62662E-02                               t=     4264.8
guidesymcheck> mean and sd:         0.1049749803        0.3457636525 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      54        1.1852740722        2.5744877702       -3.7606603833
      53        1.2562141227        2.4414881950       -3.1339647221
      60        1.3471098379        1.3486994945       -3.7190192432
      11        1.5689399535        1.5738050940       -2.4433066633
guidesymcheck> suggest replacing atom       11 with missing image for atom       54
guidesymcheck> suggest replacing atom       60 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71473 E=     -122.0130182757 steps=   83 RMS= 0.59375E-02                               t=     4264.8
guidesymcheck> suggest replacing atom       54 with missing image for atom       11
guidesymcheck> suggest replacing atom       53 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71474 E=     -121.7550392784 steps=   53 RMS= 0.79121E-02                               t=     4264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71475 E=    -121.754444835962     steps=   62 RMS= 0.71336E-02 Markov E=    -122.222009508589     t=     4264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71476 E=    -121.522188300246     steps=   72 RMS= 0.71898E-02 Markov E=    -122.222009508589     t=     4264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71477 E=    -122.221814032639     steps=   37 RMS= 0.76096E-02 Markov E=    -122.222009508589     t=     4264.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71478 E=    -120.872114468010     steps=   59 RMS= 0.75669E-02 Markov E=    -122.221814032639     t=     4265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71479 E=    -122.222853164784     steps=   52 RMS= 0.45265E-02 Markov E=    -122.221814032639     t=     4265.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71480 E=    -122.390151993205     steps=   62 RMS= 0.67451E-02 Markov E=    -122.222853164784     t=     4265.0
guidesymopt> initial guidesym value for identity orientation=    -20.09628237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.16203941    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19757501     iterations=    11 aa     0.483689       -0.773383       -0.397039    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.16203941     iterations=    30 aa     -2.35422        0.736117        -1.12996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89077687     iterations=     9 aa    -0.299659         1.29589       -0.825563    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16687838     iterations=    21 aa      2.18945       -0.503292        0.707226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23115885     iterations=    14 aa     -1.08458        0.361518        -1.91748    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.16203941     iterations=    12 aa     0.286198        0.948769        0.904893    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23115885     iterations=    11 aa    -0.708357         2.38267         1.16391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.43256039     iterations=     7 aa      1.01289       -0.631100       -0.919655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09522192     iterations=    15 aa     -1.67183       -0.560408        -2.29931    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93401946     iterations=    13 aa     0.103614         2.54700        0.981655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14332679     iterations=     7 aa     -2.39495        -2.08270       -0.372794E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11286227     iterations=    10 aa     0.669841        -1.82073        -1.33115    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09522192     iterations=    10 aa     -1.87335        0.878427         1.28655    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05952218     iterations=    10 aa    -0.124617E-01    -2.22080         2.27621    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19757501     iterations=    12 aa     0.160494         2.39082       -0.867638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54297768     iterations=    10 aa    -0.347079         2.96124       -0.450783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.39803240     iterations=    10 aa     -1.79589        0.946809       -0.223741    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23115885     iterations=     8 aa    -0.974144       -0.213083       -0.950116    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03840156     iterations=    14 aa      1.90925         2.16186        0.106300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23115885     iterations=    12 aa    -0.907549       -0.357560       -0.656819    
guidesymopt> BEST orientation guidesym value     -24.16203941     for aa     -2.158063017         1.576596193        -1.365083394     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3901520     RMS=    0.6745127284E-02
guidesymcheck> mean and sd:         0.0580641988        0.2323579831 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      64        0.9662233524        0.9662233524       -3.3537474628
      11        1.0903027939        1.0903027939       -2.1962454124
      53        1.2259096258        1.2259096258       -3.4118574208
guidesymcheck> suggest replacing atom       53 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71481 E=     -122.4009243513 steps=   77 RMS= 0.47505E-02                               t=     4265.1
guidesymcheck> suggest replacing atom       64 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71482 E=     -122.3914076217 steps=   32 RMS= 0.56146E-02                               t=     4265.2
guidesymcheck> mean and sd:         0.0592652598        0.2368075913 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        1.0850791333        2.0513024857       -3.3458860440
      36        1.0903027939        1.1185520232       -3.3312397085
      45        1.1839217520        1.1920851888       -2.4284256750
guidesymcheck> suggest replacing atom       45 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71483 E=     -122.3450148810 steps=   97 RMS= 0.77685E-02                               t=     4265.2
guidesymcheck> suggest replacing atom       64 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71484 E=     -121.8933882768 steps=   81 RMS= 0.75173E-02                               t=     4265.2
guidesymcheck> new minimum improves the energy from     -122.3901520     to     -122.4009244    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71485 E=    -122.400079392610     steps=   58 RMS= 0.64842E-02 Markov E=    -122.400924351307     t=     4265.3
guidesymopt> initial guidesym value for identity orientation=    -19.96218313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.10286053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11948705     iterations=    14 aa      2.27466       -0.182573        0.857994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17871693     iterations=     9 aa     -1.07253         2.34493         1.27556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.51810655     iterations=    11 aa     0.484165        0.333096E-01     1.63297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89856788     iterations=     7 aa    -0.997641       -0.501425        -2.85001    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.10286053     iterations=    14 aa      1.02714        0.779699E-01    -1.30258    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17871693     iterations=    13 aa      1.65403         1.43243       -0.792749E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17871693     iterations=     8 aa     0.754785         2.11592        0.563826    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17871693     iterations=     8 aa     -1.04367        0.382256E-01    -1.38910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91397918     iterations=     6 aa    -0.980871        0.769684        0.256002    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08229459     iterations=     9 aa     -1.42984       -0.190175        0.675277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91397918     iterations=     9 aa      1.96773       -0.336372        0.857700    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17871693     iterations=     8 aa      2.28376        0.137245       -0.725186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89856788     iterations=     9 aa     0.621657       -0.466862        0.959649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17871693     iterations=    12 aa     -1.07664        0.320624        -1.84201    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.49653646     iterations=    10 aa     -2.67334        0.858896       -0.395261E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.10286053     iterations=    19 aa     0.347859        0.914258        0.778288    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.10286053     iterations=    16 aa     -2.25465         1.28866        -1.29027    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11948705     iterations=     9 aa      1.61039        -1.42374        0.140317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11948705     iterations=    18 aa      2.32660        0.944862         1.28593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11948705     iterations=    13 aa     0.660539         1.10764        -2.26295    
guidesymopt> BEST orientation guidesym value     -24.10286053     for aa     0.3478592125        0.9142575278        0.7782881952     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4000794     RMS=    0.6484200043E-02
guidesymcheck> mean and sd:         0.0649410817        0.2492484172 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.1417974419        1.1417974419       -3.3377442632
      45        1.1437689561        1.1437689561       -2.5151351505
      64        1.2455902877        1.2455902877       -3.3046538482
guidesymcheck> suggest replacing atom       64 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71486 E=     -122.3919254342 steps=   47 RMS= 0.76073E-02                               t=     4265.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71487 E=     -121.7543524137 steps=   85 RMS= 0.76316E-02                               t=     4265.4
guidesymcheck> mean and sd:         0.0610121494        0.2348801828 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        0.8481389943        2.0937292820       -3.2030039682
      11        1.1417974419        1.1454626506       -3.1132181922
      29        1.2897685836        1.3848716688       -3.4100558088
guidesymcheck> suggest replacing atom       29 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71488 E=     -122.4001376104 steps=   66 RMS= 0.72611E-02                               t=     4265.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71489 E=     -122.3920492727 steps=   34 RMS= 0.48063E-02                               t=     4265.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71490 E=    -122.391700421148     steps=   65 RMS= 0.67858E-02 Markov E=    -122.400079392610     t=     4265.5
guidesymopt> initial guidesym value for identity orientation=    -20.05663924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.15749674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93965004     iterations=    14 aa    -0.237433       -0.773386        -1.37835    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.15749674     iterations=    17 aa     -1.43996         2.69572        -1.51019    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.15749674     iterations=    15 aa     -2.09446       -0.768009       -0.484311    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.15749674     iterations=    10 aa     0.543342        -2.36564         1.06227    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93965004     iterations=     8 aa     -2.12157         1.27444        0.546039    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15999771     iterations=    12 aa      1.37702        -1.65548       -0.324590E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10570144     iterations=    15 aa    -0.516345         1.52712        -1.55924    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19659978     iterations=    13 aa     0.739724       -0.520735        0.344403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03794851     iterations=    11 aa    -0.280001        0.209921        -2.42650    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.15749674     iterations=     8 aa     0.901967        -2.33480         1.18195    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.15749674     iterations=     9 aa     -2.01354       -0.926623       -0.396839    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09517166     iterations=     7 aa      1.24958       -0.744253         1.45173    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.15749674     iterations=    10 aa     -1.55926        -1.53527       -0.870364E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21882798     iterations=    16 aa     0.685422        -1.12401         2.49687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89214368     iterations=    11 aa     -1.23986        0.444350        0.860329    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03794851     iterations=    19 aa     0.126991       -0.348053         2.66147    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19659978     iterations=    12 aa     -2.11241        0.857408        0.441575    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09705711     iterations=     8 aa      3.10135       -0.121686       -0.526705E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02386165     iterations=     6 aa     0.778545        -1.72822        -1.65306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09517166     iterations=    14 aa    -0.941619        -1.11293        -1.46613    
guidesymopt> BEST orientation guidesym value     -24.15749674     for aa     -1.439959239         2.695721062        -1.510189773     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.3917004     RMS=    0.6785848451E-02
guidesymcheck> mean and sd:         0.0580060771        0.2306722729 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      64        0.9538807002        0.9538807002       -3.3464703806
      11        1.0886218438        1.0886218438       -2.1948936013
      29        1.2152878109        1.2152878109       -3.4104786200
guidesymcheck> suggest replacing atom       29 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71491 E=     -122.4007312067 steps=   72 RMS= 0.67738E-02                               t=     4265.6
guidesymcheck> suggest replacing atom       64 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71492 E=     -122.3904000548 steps=   30 RMS= 0.72561E-02                               t=     4265.6
guidesymcheck> mean and sd:         0.0598500467        0.2379150798 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.0886218438        1.1209786094       -3.3308508807
      64        1.1094716556        2.0633523558       -3.3364972941
      45        1.1777109111        1.1860597329       -2.4297906053
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71493 E=     -122.3340974511 steps=   46 RMS= 0.70781E-02                               t=     4265.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71494 E=     -121.7542554956 steps=   44 RMS= 0.72689E-02                               t=     4265.6
guidesymcheck> new minimum improves the energy from     -122.3917004     to     -122.4007312    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71495 E=    -121.696379458092     steps=   61 RMS= 0.39955E-02 Markov E=    -122.400731206739     t=     4265.7
guidesymopt> initial guidesym value for identity orientation=    -20.03242289    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.10245879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96368207     iterations=    11 aa     -1.73320       -0.734903        -1.69871    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11007640     iterations=    11 aa      1.15656       -0.838823         1.31337    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11007640     iterations=     8 aa     -1.04662         1.55943        0.595106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20196279     iterations=     8 aa     0.869785        -1.08418         2.71104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11007640     iterations=    19 aa      1.17326         1.60298        -1.08502    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17277866     iterations=    15 aa     0.203220       -0.915493        -1.04329    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.10245879     iterations=    11 aa     -1.72227        -1.35946       -0.131615    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04496796     iterations=    18 aa     0.175294       -0.349203         2.89033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13659289     iterations=    10 aa     -1.16120       -0.270707         1.93890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11007640     iterations=    28 aa     0.953037       -0.993901         1.01769    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.53684187     iterations=     9 aa     -1.93879         2.09503       -0.259250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13659289     iterations=    16 aa    -0.824481        0.566471        0.445059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92681018     iterations=     8 aa     -2.54884        0.477664        0.825016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20196279     iterations=     7 aa     0.187247        -1.09924         1.84444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13659289     iterations=    16 aa     -1.05632        0.162639         1.26168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11007640     iterations=    14 aa     0.360538        -1.25751        0.196979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17277866     iterations=    16 aa     -2.00220        -2.01669         1.35875    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13659289     iterations=    12 aa    -0.478420        0.877147       -0.415196    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96368207     iterations=    14 aa     -1.62543        0.894220         1.66328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04496796     iterations=    14 aa    -0.287649        0.329081E-01    -1.37648    
guidesymopt> BEST orientation guidesym value     -24.10245879     for aa     -2.256852121       -0.3433636042       -0.6959147622     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.4007312     RMS=    0.3995543638E-02
guidesymcheck> mean and sd:         0.0608184139        0.2328877435 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      64        0.8512455996        0.8512455996       -3.3045359063
      11        1.1258071631        1.1258071631       -2.1871694831
      53        1.2785455121        1.2785455121       -3.4056864767
guidesymcheck> suggest replacing atom       53 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71496 E=     -122.4006077163 steps=   68 RMS= 0.60486E-02                               t=     4265.7
guidesymcheck> suggest replacing atom       64 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71497 E=     -122.3905347414 steps=   46 RMS= 0.73100E-02                               t=     4265.8
guidesymcheck> mean and sd:         0.0649123720        0.2483105134 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.1258071631        1.2231418567       -3.3306415397
      45        1.1373921265        1.1413337256       -2.4161590443
      64        1.2544123038        2.1056579035       -3.3499435676
guidesymcheck> suggest replacing atom       64 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71498 E=     -122.3918793746 steps=   40 RMS= 0.48928E-02                               t=     4265.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71499 E=     -121.7543827457 steps=   75 RMS= 0.59322E-02                               t=     4265.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71500 E=    -122.400512838802     steps=  130 RMS= 0.66423E-02 Markov E=    -122.400731206739     t=     4265.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71501 E=    -122.400420343781     steps=   49 RMS= 0.64076E-02 Markov E=    -122.400512838802     t=     4265.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71502 E=    -122.400459984104     steps=   49 RMS= 0.79486E-02 Markov E=    -122.400420343781     t=     4265.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71503 E=    -122.400633200329     steps=   67 RMS= 0.64009E-02 Markov E=    -122.400459984104     t=     4266.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71504 E=    -122.392634582208     steps=   45 RMS= 0.57193E-02 Markov E=    -122.400633200329     t=     4266.0
guidesymopt> initial guidesym value for identity orientation=    -19.99355736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.14600497    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17775397     iterations=    13 aa     -1.97124        -2.07604         1.37499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93243780     iterations=    13 aa    -0.894831        0.242105        -1.42292    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.14600497     iterations=    16 aa     0.175855E-01     1.04590         1.40986    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17775397     iterations=    16 aa     -1.99784         1.07022        0.329552    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.14600497     iterations=    19 aa     0.967976        -1.17943        -2.94397    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14610741     iterations=    14 aa      2.15846       -0.557227        0.674769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57798276     iterations=     7 aa    -0.271157        -1.25979         2.35453    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.14600497     iterations=    23 aa     -2.22562         1.38419        -1.31653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09189713     iterations=    10 aa      1.09504       -0.896861         1.20574    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57798276     iterations=    13 aa      1.87998        -1.25701       -0.711341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01751687     iterations=    15 aa    -0.854872         3.03474        0.428942E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.27795513     iterations=     7 aa     0.911004         1.76747         2.40084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09189713     iterations=    25 aa      2.84744       -0.549537        -2.08995    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94161688     iterations=    10 aa      1.77796        0.625483        -1.78036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.32586371     iterations=    11 aa      1.21521         2.75364        0.762186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17775397     iterations=     8 aa     0.923047       -0.204766         1.07931    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.14600497     iterations=    16 aa     -2.24081       -0.391316       -0.674469    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14610741     iterations=    12 aa      2.21565       -0.398774        0.754921    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.14600497     iterations=     7 aa     -2.25276         1.29252        -1.29299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14610741     iterations=    10 aa    -0.437918        0.904434       -0.502729    
guidesymopt> BEST orientation guidesym value     -24.14600497     for aa     0.1758554779E-01     1.045902153         1.409859733     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3926346     RMS=    0.5719347483E-02
guidesymcheck> mean and sd:         0.0611640783        0.2406665106 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.1091000178        1.1091000178       -3.3415607850
      64        1.1496407197        1.1496407197       -3.3348344207
      45        1.1544723900        1.1544723900       -2.4694987681
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71505 E=     -122.3344529820 steps=   42 RMS= 0.54605E-02                               t=     4266.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71506 E=     -121.7549361175 steps=   45 RMS= 0.60930E-02                               t=     4266.1
guidesymcheck> mean and sd:         0.0586707517        0.2315552172 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        0.8983904050        2.0480311246       -3.2103922204
      11        1.1091000178        1.1151825766       -3.1105232644
      53        1.2461498013        1.2996723089       -3.4092227283
guidesymcheck> suggest replacing atom       53 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71507 E=     -122.4005785628 steps=   69 RMS= 0.72217E-02                               t=     4266.1
guidesymcheck> suggest replacing atom       64 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71508 E=     -122.3918074076 steps=   29 RMS= 0.48033E-02                               t=     4266.1
guidesymcheck> new minimum improves the energy from     -122.3926346     to     -122.4005786    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71509 E=    -122.390383338763     steps=   49 RMS= 0.68989E-02 Markov E=    -122.400578562836     t=     4266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71510 E=    -122.391477657029     steps=   55 RMS= 0.44905E-02 Markov E=    -122.390383338763     t=     4266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71511 E=    -122.390307186620     steps=   44 RMS= 0.71684E-02 Markov E=    -122.391477657029     t=     4266.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71512 E=    -119.865381554656     steps=   84 RMS= 0.57230E-02 Markov E=    -122.390307186620     t=     4266.3
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71513 E=    -121.947478540950     steps=   83 RMS= 0.61143E-02 Markov E=    -122.390307186620     t=     4266.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71514 E=    -120.916698860934     steps=  131 RMS= 0.78856E-02 Markov E=    -122.390307186620     t=     4266.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71515 E=    -122.390638812232     steps=   46 RMS= 0.66199E-02 Markov E=    -122.390307186620     t=     4266.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71516 E=    -122.390894173741     steps=   52 RMS= 0.75267E-02 Markov E=    -122.390638812232     t=     4266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71517 E=    -121.461367761802     steps=   80 RMS= 0.78109E-02 Markov E=    -122.390894173741     t=     4266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71518 E=    -122.391188543377     steps=   49 RMS= 0.60842E-02 Markov E=    -122.390894173741     t=     4266.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71519 E=    -122.101884269311     steps=   56 RMS= 0.64696E-02 Markov E=    -122.391188543377     t=     4266.6
guidesymopt> initial guidesym value for identity orientation=    -19.66682130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.13190457    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02159138     iterations=    10 aa      2.18427       -0.482052        0.587837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.13190457     iterations=    12 aa     -2.35474        0.811021        -1.16309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.35283313     iterations=    13 aa    -0.854460       -0.967440       -0.421949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94996865     iterations=     8 aa    -0.418908       -0.811231        0.856819    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.13190457     iterations=    18 aa     0.711440        0.635005       -0.130689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80327596     iterations=    19 aa      1.90756       -0.268291        0.867834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89930802     iterations=    14 aa     -1.18369         2.00562       -0.298229    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02159138     iterations=    24 aa     -1.06431       -0.407717E-01     1.42521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89930802     iterations=    13 aa    -0.660033       -0.968429        -2.62667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83724638     iterations=    13 aa     -1.93659         1.37835        0.444722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89198389     iterations=    16 aa    -0.739100         1.82476        -1.71529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.39499612     iterations=     9 aa     -1.36636       -0.749862        -1.08015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02159138     iterations=    19 aa      1.12759        -1.88117       -0.329050    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83724638     iterations=    11 aa     -1.00015       -0.640742        -2.76884    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.13190457     iterations=    16 aa     0.328055        -2.35798        0.969684    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02159138     iterations=    21 aa     -1.09537       -0.258622         1.77107    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69877910     iterations=    14 aa    -0.838824        -1.11096        -1.36830    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.13190457     iterations=    13 aa     0.600082        0.741766        0.168223    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89198389     iterations=    11 aa      1.42705       -0.587258       -0.611954    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67798830     iterations=    11 aa     -1.09281         1.01825       -0.733580    
guidesymopt> BEST orientation guidesym value     -23.13190457     for aa     0.6000816951        0.7417658511        0.1682226864     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1018843     RMS=    0.6469648265E-02
guidesymcheck> mean and sd:         0.1302629409        0.3151767368 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.3171055337        1.3171055337       -3.0066056463
      45        1.7621152464        1.7621152464       -2.7693789682
guidesymcheck> suggest replacing atom       45 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71520 E=     -121.8249577806 steps=   53 RMS= 0.79244E-02                               t=     4266.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71521 E=     -121.5137954163 steps=   42 RMS= 0.78593E-02                               t=     4266.7
guidesymcheck> mean and sd:         0.1103391004        0.2362128692 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      45        0.9123281889        2.6744434353       -2.5304406969
      32        0.9350663280        0.9643507244       -3.6149933807
      22        1.1828110729        2.4999166066       -2.2528160050
guidesymcheck> suggest replacing atom       22 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71522 E=     -121.7844344987 steps=   64 RMS= 0.73352E-02                               t=     4266.7
guidesymcheck> suggest replacing atom       45 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71523 E=     -121.4009898138 steps=   51 RMS= 0.73103E-02                               t=     4266.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71524 E=    -121.429150607326     steps=   71 RMS= 0.63118E-02 Markov E=    -122.101884269311     t=     4266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71525 E=    -121.912777712904     steps=   66 RMS= 0.47252E-02 Markov E=    -122.101884269311     t=     4266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71526 E=    -122.100384928062     steps=   64 RMS= 0.59764E-02 Markov E=    -122.101884269311     t=     4266.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71527 E=    -120.125048776785     steps=   76 RMS= 0.66841E-02 Markov E=    -122.100384928062     t=     4266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71528 E=    -122.102576205931     steps=   63 RMS= 0.52163E-02 Markov E=    -122.100384928062     t=     4266.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71529 E=    -122.101130264155     steps=   57 RMS= 0.53557E-02 Markov E=    -122.102576205931     t=     4267.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71530 E=    -122.099715333516     steps=   48 RMS= 0.78752E-02 Markov E=    -122.101130264155     t=     4267.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71531 E=    -122.101631834369     steps=   65 RMS= 0.43737E-02 Markov E=    -122.099715333516     t=     4267.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71532 E=    -121.683401509098     steps=  147 RMS= 0.67958E-02 Markov E=    -122.101631834369     t=     4267.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71533 E=    -122.099489762226     steps=   47 RMS= 0.79072E-02 Markov E=    -122.101631834369     t=     4267.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71534 E=    -121.912530356013     steps=   74 RMS= 0.51421E-02 Markov E=    -122.099489762226     t=     4267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71535 E=    -121.890222120121     steps=   74 RMS= 0.76881E-02 Markov E=    -122.099489762226     t=     4267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71536 E=    -122.100242820522     steps=   67 RMS= 0.72275E-02 Markov E=    -122.099489762226     t=     4267.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71537 E=    -120.251900768069     steps=  101 RMS= 0.68663E-02 Markov E=    -122.100242820522     t=     4267.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71538 E=    -122.162869831831     steps=   71 RMS= 0.67798E-02 Markov E=    -122.100242820522     t=     4267.3
guidesymopt> initial guidesym value for identity orientation=    -19.68426813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.90027922    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.90027922     iterations=    15 aa     -2.36421        0.348679        -1.00627    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94364056     iterations=    16 aa     0.313085         1.12952        -1.71413    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.54125293     iterations=     8 aa     -1.03077        -1.62010         1.35970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.73722174     iterations=    10 aa     0.617043        -1.49734        0.724846    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.90027922     iterations=     7 aa     0.737604        0.615633       -0.187149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18036640     iterations=    12 aa      1.08266        0.237160         1.96417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98503808     iterations=    15 aa     0.986236        0.276374E-01     2.16584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63813520     iterations=    13 aa     -1.30144        0.701181E-01     1.19573    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.90027922     iterations=     9 aa     -2.33692        0.521377E-01   -0.888325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73722174     iterations=    19 aa     -1.97845       -0.344223        -1.94474    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04843926     iterations=    13 aa     -1.02256        0.300575E-01    -1.59019    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.90027922     iterations=    23 aa    -0.896622E-02     1.05700         1.43258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04843926     iterations=    19 aa    -0.893827         1.33388        -3.19409    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54125293     iterations=    18 aa    -0.241293        -2.20250         1.90665    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72248271     iterations=    10 aa    -0.405898        -3.15109       -0.646892E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.90027922     iterations=    12 aa     0.557201        0.785309        0.288928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.66324009     iterations=    10 aa    -0.109451        0.978969        -1.78391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73722174     iterations=    13 aa    -0.864521        -1.37510       -0.759489    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18036640     iterations=     7 aa    -0.802012       -0.987196        -2.52835    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.90027922     iterations=     7 aa     0.950062        0.299916       -0.903539    
guidesymopt> BEST orientation guidesym value     -22.90027922     for aa     0.7376035213        0.6156325351       -0.1871491906     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.1628698     RMS=    0.6779809902E-02
guidesymcheck> mean and sd:         0.1896444196        0.4152646548 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.6395825761        1.6395825761       -2.6028355081
      29        1.6476152350        1.6476152350       -2.8069334005
guidesymcheck> suggest replacing atom       29 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71539 E=     -121.8148002643 steps=   58 RMS= 0.58134E-02                               t=     4267.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71540 E=     -121.6457732637 steps=   45 RMS= 0.49395E-02                               t=     4267.4
guidesymcheck> mean and sd:         0.2001442318        0.4469978837 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.7214505802        1.7346555798       -2.8850755109
      11        1.9824057276        3.6219883037       -2.7881726029
guidesymcheck> suggest replacing atom       11 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71541 E=     -121.6452914070 steps=   42 RMS= 0.57003E-02                               t=     4267.5
guidesymcheck> suggest replacing atom       64 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71542 E=     -122.1927332515 steps=   66 RMS= 0.58256E-02                               t=     4267.5
guidesymcheck> new minimum improves the energy from     -122.1628698     to     -122.1927333    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71543 E=    -122.352822832842     steps=  113 RMS= 0.40361E-02 Markov E=    -122.192733251454     t=     4267.6
guidesymopt> initial guidesym value for identity orientation=    -19.81729668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83198484    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.02595776     iterations=    11 aa     -2.20391       -0.495961       -0.642515    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77197524     iterations=     7 aa    -0.261751        -2.09037         1.97938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88459049     iterations=     9 aa     -2.51319        0.567896        0.818375    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.02595776     iterations=    19 aa     -2.06660       -0.819399       -0.474142    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97939667     iterations=    10 aa     0.911951       -0.374213        0.459655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20162020     iterations=    21 aa    -0.705613E-01   -0.969200         1.27210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77197524     iterations=     7 aa      1.09256        -1.33899        -1.46501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97939667     iterations=    11 aa     -2.12711        0.556990        0.436774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20162020     iterations=    13 aa      1.96694         1.11247       -0.320323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.56858826     iterations=    11 aa     -1.86551        -1.91337       -0.884341    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55286986     iterations=    10 aa      1.48983         1.88460         1.09474    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.02595776     iterations=     9 aa     -2.36792        0.415197        -1.03372    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83198484     iterations=     9 aa     0.191723E-01    0.325476E-01    -2.12499    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20162020     iterations=    11 aa     -1.05662        0.418646        -2.17942    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.02595776     iterations=    15 aa    -0.291824         1.09915         1.87527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77197524     iterations=     7 aa    -0.340303        -2.04652         1.93324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79332638     iterations=     6 aa    -0.433404         1.26746       -0.737471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00127854     iterations=    11 aa    -0.173093         1.03681        -1.05944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77197524     iterations=     9 aa      1.28084        0.957959        0.923921    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00127854     iterations=     7 aa     0.564950E-01     1.10091        -1.44902    
guidesymopt> BEST orientation guidesym value     -23.02595776     for aa     -2.066596183       -0.8193988490       -0.4741422806     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3528228     RMS=    0.4036067533E-02
guidesymcheck> mean and sd:         0.1427045270        0.3112603073 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.1309436432        1.1309436432       -2.9599489488
      32        1.1453812596        1.1453812596       -3.5915565353
      53        1.4660829099        1.4660829099       -3.1472443342
guidesymcheck> suggest replacing atom       53 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71544 E=     -121.2034219158 steps=   57 RMS= 0.68528E-02                               t=     4267.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71545 E=     -121.6538187669 steps=   75 RMS= 0.67432E-02                               t=     4267.7
guidesymcheck> mean and sd:         0.1424897534        0.3141350136 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.1063124191        1.2180286622       -3.1682563450
      53        1.5930138950        3.0590968049       -3.3733325684
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71546 E=     -121.6896192016 steps=   76 RMS= 0.58189E-02                               t=     4267.7
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71547 E=     -121.2601859124 steps=   44 RMS= 0.72132E-02                               t=     4267.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71548 E=    -121.327981449285     steps=   63 RMS= 0.56399E-02 Markov E=    -122.352822832842     t=     4267.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71549 E=    -121.820203407373     steps=   70 RMS= 0.67139E-02 Markov E=    -122.352822832842     t=     4267.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71550 E=    -120.496896037084     steps=  112 RMS= 0.56076E-02 Markov E=    -122.352822832842     t=     4267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71551 E=    -121.833896173950     steps=   56 RMS= 0.62008E-02 Markov E=    -122.352822832842     t=     4267.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71552 E=    -122.232184215876     steps=  105 RMS= 0.63991E-02 Markov E=    -122.352822832842     t=     4268.0
guidesymopt> initial guidesym value for identity orientation=    -19.41789321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.72544088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.52857770     iterations=     8 aa    -0.100676        0.760764E-01     1.32289    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.72544088     iterations=    14 aa     -2.32565        0.946059        -1.20088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22871746     iterations=    14 aa     0.949446E-02    -2.35772       -0.857264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92360157     iterations=    23 aa     0.811024E-01   -0.995314         1.65842    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.72544088     iterations=    10 aa     0.838077        0.483492       -0.486051    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.52857770     iterations=     8 aa     0.261842E-01    0.118907       -0.955241    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95758366     iterations=    11 aa      1.06662        0.495079         2.23006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.39699834     iterations=     8 aa     0.551178        -2.88540        0.292836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74281415     iterations=    12 aa     -1.23755        -1.19500         1.57990    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.72544088     iterations=    15 aa     -2.14590       -0.643437       -0.552675    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.72544088     iterations=    10 aa    -0.308402E-01    -2.32105        0.838780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22871746     iterations=    13 aa    -0.821844        0.460626        0.461361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83933963     iterations=    15 aa      2.21706       -0.678631        -1.08387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95758366     iterations=    13 aa     -2.34341        -1.03084         1.18425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22871746     iterations=     8 aa     -1.07026       -0.398635         2.03803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.28583259     iterations=    10 aa     0.798990       -0.192724         2.63934    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59546504     iterations=    23 aa     0.245872       -0.444755         3.21176    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95758366     iterations=    11 aa     -1.12298         1.93327       -0.280701    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.72544088     iterations=    12 aa     0.303960        -2.35831        0.975423    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.72544088     iterations=     7 aa      1.67721        -2.11314         1.39012    
guidesymopt> BEST orientation guidesym value     -22.72544088     for aa     -2.145904903       -0.6434368060       -0.5526751573     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2321842     RMS=    0.6399082967E-02
guidesymcheck> mean and sd:         0.2217569799        0.4797350389 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.9173606312        1.9173606312       -3.1679590894
      45        2.2673081743        2.2673081743       -3.1452730115
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71553 E=     -121.0279877922 steps=   98 RMS= 0.61291E-02                               t=     4268.1
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71554 E=     -121.8774174719 steps=   48 RMS= 0.59302E-02                               t=     4268.1
guidesymcheck> mean and sd:         0.2204810877        0.4997911984 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        2.1807983652        2.5725995474       -3.5365060755
      29        2.5716665440        2.6935646978       -2.9172416554
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71555 E=     -121.6603711122 steps=   43 RMS= 0.66148E-02                               t=     4268.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71556 E=     -121.0747442935 steps=   58 RMS= 0.66408E-02                               t=     4268.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71557 E=    -121.727071402272     steps=   85 RMS= 0.79226E-02 Markov E=    -122.232184215876     t=     4268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71558 E=    -122.233338822784     steps=   88 RMS= 0.46674E-02 Markov E=    -122.232184215876     t=     4268.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71559 E=    -122.232983164901     steps=   47 RMS= 0.65178E-02 Markov E=    -122.233338822784     t=     4268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71560 E=    -122.102110295457     steps=   86 RMS= 0.69312E-02 Markov E=    -122.232983164901     t=     4268.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71561 E=    -122.232999356972     steps=   54 RMS= 0.55228E-02 Markov E=    -122.232983164901     t=     4268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71562 E=    -120.632839501253     steps=   95 RMS= 0.68687E-02 Markov E=    -122.232999356972     t=     4268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71563 E=    -122.232897887409     steps=   51 RMS= 0.53409E-02 Markov E=    -122.232999356972     t=     4268.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71564 E=    -122.233019479208     steps=   54 RMS= 0.64834E-02 Markov E=    -122.232897887409     t=     4268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71565 E=    -122.232328028715     steps=   55 RMS= 0.68444E-02 Markov E=    -122.233019479208     t=     4268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71566 E=    -120.930599201230     steps=   93 RMS= 0.75685E-02 Markov E=    -122.232328028715     t=     4268.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71567 E=    -120.379957098375     steps=  142 RMS= 0.58319E-02 Markov E=    -122.232328028715     t=     4268.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71568 E=    -121.489101638215     steps=  115 RMS= 0.74937E-02 Markov E=    -122.232328028715     t=     4268.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71569 E=    -121.025735161339     steps=  104 RMS= 0.77522E-02 Markov E=    -122.232328028715     t=     4268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71570 E=    -122.232825634832     steps=   60 RMS= 0.64403E-02 Markov E=    -122.232328028715     t=     4268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71571 E=    -122.068775624215     steps=   72 RMS= 0.76910E-02 Markov E=    -122.232825634832     t=     4268.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71572 E=    -122.232752067120     steps=   83 RMS= 0.59743E-02 Markov E=    -122.232825634832     t=     4268.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71573 E=    -122.233015547118     steps=   48 RMS= 0.63431E-02 Markov E=    -122.232752067120     t=     4268.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71574 E=    -122.233304075080     steps=   62 RMS= 0.50516E-02 Markov E=    -122.233015547118     t=     4268.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71575 E=    -122.231841812844     steps=   69 RMS= 0.78737E-02 Markov E=    -122.233304075080     t=     4269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71576 E=    -122.232430401669     steps=   61 RMS= 0.63913E-02 Markov E=    -122.231841812844     t=     4269.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71577 E=    -121.114257260951     steps=  121 RMS= 0.51927E-02 Markov E=    -122.232430401669     t=     4269.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71578 E=    -120.707677411860     steps=   97 RMS= 0.74653E-02 Markov E=    -122.232430401669     t=     4269.1
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71579 E=    -121.147929183078     steps=   89 RMS= 0.76841E-02 Markov E=    -122.232430401669     t=     4269.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71580 E=    -122.232718071002     steps=   68 RMS= 0.73254E-02 Markov E=    -122.232430401669     t=     4269.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71581 E=    -121.485882136369     steps=  177 RMS= 0.74347E-02 Markov E=    -122.232718071002     t=     4269.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71582 E=    -122.232914037073     steps=   71 RMS= 0.59078E-02 Markov E=    -122.232718071002     t=     4269.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71583 E=    -121.035706556538     steps=   90 RMS= 0.67464E-02 Markov E=    -122.232914037073     t=     4269.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71584 E=    -121.885887045036     steps=   83 RMS= 0.73644E-02 Markov E=    -122.232914037073     t=     4269.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71585 E=    -121.969521686771     steps=   54 RMS= 0.66102E-02 Markov E=    -122.232914037073     t=     4269.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71586 E=    -120.753192459769     steps=   70 RMS= 0.79758E-02 Markov E=    -122.232914037073     t=     4269.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71587 E=    -120.612676797558     steps=  115 RMS= 0.47972E-02 Markov E=    -122.232914037073     t=     4269.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71588 E=    -122.070728382978     steps=   62 RMS= 0.63336E-02 Markov E=    -122.232914037073     t=     4269.6
guidesymopt> initial guidesym value for identity orientation=    -19.46971799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.28655472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69513645     iterations=     8 aa     -1.77802        -2.41740       -0.105292    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19094595     iterations=    14 aa     0.584663        -1.04178         2.45644    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88690077     iterations=    13 aa      1.42286        0.988584        -1.49388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69513645     iterations=    11 aa     -2.10430        -2.15341       -0.133792    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.28655472     iterations=    22 aa     -1.39306        -1.69070        0.105869    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.28655472     iterations=    18 aa      1.10363       -0.471987        -2.16086    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.28655472     iterations=     9 aa    -0.713220        -2.11952        0.510683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65241958     iterations=     8 aa     0.601963        -1.77079        -1.04830    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19094595     iterations=     9 aa     -1.00024        0.203843        -1.73942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12259647     iterations=    18 aa     -1.34680         1.79685       -0.154804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15464859     iterations=    11 aa    -0.396204        0.892248       -0.602368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88690077     iterations=    12 aa    -0.208460         1.51095        0.221087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19094595     iterations=    11 aa     -2.28789         1.87387         1.38636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61351296     iterations=    12 aa      1.40186         1.10132        0.886878    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19094595     iterations=    15 aa    -0.401278       -0.810762        0.694927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15464859     iterations=     8 aa      1.75235        -1.31204        0.207598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79531431     iterations=     7 aa     0.176582         1.92917         2.17407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84244803     iterations=    13 aa     -2.64942       -0.616300         1.14401    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15464859     iterations=    12 aa     -1.09582       -0.111882         1.69293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61351296     iterations=    11 aa     -1.44279        0.545483E-01   -0.166948    
guidesymopt> BEST orientation guidesym value     -23.28655472     for aa    -0.7132196897        -2.119516736        0.5106828523     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0707284     RMS=    0.6333605869E-02
guidesymcheck> mean and sd:         0.1428483121        0.3691219551 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      58        1.2680962120        1.2680962120       -3.7154387702
      64        1.3297310418        1.3297310418       -3.6430123914
      36        1.5335700811        1.5335700811       -2.5599150077
      11        1.5521744930        1.5521744930       -3.2287848333
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
guidesymcheck> suggest replacing atom       36 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71589 E=     -121.7510709609 steps=   57 RMS= 0.66897E-02                               t=     4269.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
guidesymcheck> suggest replacing atom       64 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71590 E=     -121.2260130941 steps=   58 RMS= 0.77122E-02                               t=     4269.7
guidesymcheck> mean and sd:         0.1323910642        0.3484763864 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.3450684234        1.4601848135       -3.0851336677
      29        1.9248008872        2.0279246505       -2.8098974673
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71591 E=     -121.6608137214 steps=   42 RMS= 0.66050E-02                               t=     4269.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71592 E=     -121.7302827191 steps=   67 RMS= 0.77357E-02                               t=     4269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71593 E=    -121.727886400174     steps=   54 RMS= 0.66775E-02 Markov E=    -122.070728382978     t=     4269.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71594 E=    -122.047650581732     steps=  112 RMS= 0.58327E-02 Markov E=    -122.070728382978     t=     4269.9
guidesymopt> initial guidesym value for identity orientation=    -19.58911960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.20868178    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85995864     iterations=    11 aa     0.992610E-01    -2.30523         2.07676    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17507798     iterations=    14 aa     0.912604       -0.196301        0.419417    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.20868178     iterations=    11 aa      1.11868       -0.458188        -2.16208    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88346518     iterations=    10 aa     -2.63816       -0.967492         1.51066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35624691     iterations=    10 aa     -2.84576         1.39876         1.46407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88346518     iterations=     9 aa    -0.210909        -1.00628       -0.926876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69381767     iterations=    15 aa     -1.42475        0.417689       -0.123175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59052344     iterations=    10 aa     0.140086        0.469382E-01     1.22801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24779639     iterations=    17 aa    -0.284336        -2.18648       -0.884286    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.20868178     iterations=    17 aa      1.02253        -1.08702        -2.86642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85995864     iterations=     9 aa     0.541622         1.71690         1.85941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85995864     iterations=    12 aa    -0.830181        -1.76000         1.52780    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.20868178     iterations=    10 aa     0.442085        0.865602        0.539910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26277779     iterations=     8 aa     -2.45422       -0.247956        0.818024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64060962     iterations=    15 aa      1.17562       -0.659722       -0.941773E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85995864     iterations=    14 aa      1.46538       -0.134429       -0.264182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24779639     iterations=    12 aa     -1.08668        0.342917         1.16466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93543009     iterations=     6 aa      2.02909        -1.09214         1.81086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26277779     iterations=    13 aa     0.351677         2.49039       -0.915066    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.20868178     iterations=    10 aa    -0.919153E-01     1.07215         1.55576    
guidesymopt> BEST orientation guidesym value     -23.20868178     for aa      1.022531453        -1.087022924        -2.866424972     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0476506     RMS=    0.5832664250E-02
guidesymcheck> mean and sd:         0.1444028988        0.3409646671 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7731912928        1.7731912928       -2.8856675228
guidesymcheck> mean and sd:         0.1569762432        0.3734468550 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3830739469        1.4338280698       -3.5591732148
      45        1.7191243229        2.7082531197       -3.2804947357
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71595 E=     -122.0943126455 steps=   75 RMS= 0.58173E-02                               t=     4270.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71596 E=     -120.9329511623 steps=   53 RMS= 0.76548E-02                               t=     4270.0
guidesymcheck> new minimum improves the energy from     -122.0476506     to     -122.0943126    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71597 E=    -120.957150766627     steps=  108 RMS= 0.61496E-02 Markov E=    -122.094312645512     t=     4270.1
guidesymopt> initial guidesym value for identity orientation=    -19.55632964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.06658250    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12794699     iterations=     9 aa     0.198230         1.10887        -1.66735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89725681     iterations=     5 aa      1.26980        0.798672        0.823819    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12794699     iterations=    23 aa    -0.300098        0.970241       -0.808019    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.06658250     iterations=    17 aa      1.07235       -0.962106E-01    -1.61882    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05611431     iterations=    16 aa    -0.460220        -2.15683        -1.27840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20341430     iterations=    17 aa     -2.34994        0.405673        0.607236    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.06658250     iterations=    23 aa      1.09140       -0.218235        -1.81138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20341430     iterations=    17 aa     0.239321       -0.840892       -0.965106    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73623501     iterations=    14 aa     -1.40884       -0.712585         1.18351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29279309     iterations=     9 aa     0.858852E-01    -1.12406         1.73219    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20341430     iterations=    13 aa     -1.77325        -2.39510         1.31408    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.06658250     iterations=    10 aa      1.07091       -0.888636E-01    -1.60682    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20341430     iterations=    18 aa     0.749369       -0.399814        0.544044    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.06658250     iterations=    14 aa     -1.52571        -1.57292        0.648857E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12794699     iterations=    16 aa     0.908620        -1.97983       -0.357656    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.06658250     iterations=    24 aa     -2.36561        0.692667        -1.11823    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29279309     iterations=    11 aa      1.30352         1.74578        0.269165    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20341430     iterations=    15 aa      1.33206         2.33928        -1.15826    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20341430     iterations=    14 aa     0.940499        0.696051E-01     1.59521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29279309     iterations=    17 aa     -1.08649        0.503729        -2.04057    
guidesymopt> BEST orientation guidesym value     -23.06658250     for aa     -1.294217372        -1.774198260        0.1640153825     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0943126     RMS=    0.6149550626E-02
guidesymcheck> mean and sd:         0.1902652484        0.4227471220 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.6158202023        1.6158202023       -3.1594812377
      36        1.6624975950        1.6624975950       -2.7263792069
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71598 E=     -122.0938850214 steps=   46 RMS= 0.71307E-02                               t=     4270.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71599 E=     -121.5394442999 steps=   86 RMS= 0.75652E-02                               t=     4270.2
guidesymcheck> mean and sd:         0.1665316820        0.3606866727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.6624975950        1.8221683284       -2.8778759964
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71600 E=    -120.724538112396     steps=  112 RMS= 0.70999E-02 Markov E=    -122.094312645512     t=     4270.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71601 E=    -121.414729741441     steps=   81 RMS= 0.55313E-02 Markov E=    -122.094312645512     t=     4270.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71602 E=    -122.068005341019     steps=   65 RMS= 0.70796E-02 Markov E=    -122.094312645512     t=     4270.3
guidesymopt> initial guidesym value for identity orientation=    -19.33812037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05782969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88843401     iterations=    13 aa    -0.485445        -2.26299       -0.966353    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65544511     iterations=     9 aa    -0.598659        -1.69042       -0.200493E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.98247897     iterations=     8 aa      1.02748        -1.01704        -2.79767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91781160     iterations=    19 aa    -0.626420       -0.976540        -2.47931    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.46866357     iterations=     7 aa    -0.202024         1.57781        -1.54154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91781160     iterations=    11 aa     0.395588       -0.773866       -0.572519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.65806791     iterations=    11 aa      1.43575       -0.470453       -0.617140    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.98247897     iterations=    11 aa     0.719327        0.627867       -0.142383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73637896     iterations=     7 aa      1.28610        -1.45550       -0.107179    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.65806791     iterations=    15 aa      1.41017       -0.577201       -0.731944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.51064742     iterations=    26 aa      1.76646        0.622952       -0.158026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62292549     iterations=     8 aa     0.770683         1.32376       -0.641821    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.65806791     iterations=    10 aa      1.19454        -1.10085        -1.28864    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.98247897     iterations=    17 aa     0.979109        0.222973        -1.05001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.40132466     iterations=     7 aa    -0.287984        -1.23678         2.56650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88843401     iterations=    24 aa     0.779482         1.05717        -2.30217    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05782969     iterations=    12 aa    -0.933688        0.877835        -2.60425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56291357     iterations=    10 aa    -0.420964       -0.327601E-01   -0.902293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05782969     iterations=    11 aa      2.09356        -1.64493        -1.26684    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.36458784     iterations=     9 aa     0.967208         1.62513       -0.101129    
guidesymopt> BEST orientation guidesym value     -22.98247897     for aa     0.9791094871        0.2229725054        -1.050011951     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0680053     RMS=    0.7079559411E-02
guidesymcheck> mean and sd:         0.1466925393        0.3485543578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6797518821        1.6797518821       -2.9834028448
guidesymcheck> mean and sd:         0.1573085034        0.3800869331 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.3741474652        1.4383715543       -3.5062472152
      45        1.7751620795        2.8050291392       -3.1963602713
guidesymcheck> suggest replacing atom       45 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71603 E=     -122.0674072095 steps=   37 RMS= 0.78025E-02                               t=     4270.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71604 E=     -121.9531301380 steps=   75 RMS= 0.72324E-02                               t=     4270.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71605 E=    -121.949511719135     steps=   88 RMS= 0.71080E-02 Markov E=    -122.068005341019     t=     4270.5
guidesymopt> initial guidesym value for identity orientation=    -19.45522580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93797254    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.99856611     iterations=     6 aa    -0.198594        -2.30719       -0.832003    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.99856611     iterations=     9 aa     -1.16278       -0.517876         2.36562    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.10887711     iterations=    11 aa    -0.585501       -0.728739        0.367700    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71119430     iterations=    10 aa    -0.922922        -2.81710       -0.103063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73729369     iterations=    11 aa      2.11896        -1.01027         1.85281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86424553     iterations=    15 aa     -1.29496         1.68463       -0.216630E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71119430     iterations=    15 aa    -0.166621        0.132221         1.67491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71119430     iterations=    10 aa    -0.696168E-01    0.178606        0.621858    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.02796264     iterations=    19 aa      1.08289       -0.132621        -1.68601    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70042283     iterations=     9 aa      1.22670        -1.07880        -1.26582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99856611     iterations=    18 aa      2.41553        0.519001         1.14941    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.02796264     iterations=    16 aa     0.750631        0.590288       -0.247392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10887711     iterations=    13 aa    -0.232421         2.41942         1.00537    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71119430     iterations=    11 aa     0.656020E-01    0.182415       -0.807595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68929059     iterations=     9 aa     -1.93523       -0.668214        -1.73427    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.65463314     iterations=    14 aa      1.72780       -0.457805        0.355763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.47663657     iterations=     9 aa     -1.98478        0.360994        0.270123    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.56485656     iterations=    10 aa    -0.199513        -1.52638         1.85735    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.02796264     iterations=    13 aa     -2.01686       -0.928012       -0.413100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64399086     iterations=    10 aa      1.01891        -1.63769        -1.44774    
guidesymopt> BEST orientation guidesym value     -23.02796264     for aa      1.082888597       -0.1326211174        -1.686012844     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9495117     RMS=    0.7108033319E-02
guidesymcheck> mean and sd:         0.1665173699        0.3938986450 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.5613871775        1.5613871775       -3.0232492344
      29        1.8051860350        1.8051860350       -2.8549073382
guidesymcheck> suggest replacing atom       29 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71606 E=     -121.6324386811 steps=   60 RMS= 0.63633E-02                               t=     4270.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71607 E=     -121.0350741725 steps=   42 RMS= 0.76659E-02                               t=     4270.5
guidesymcheck> mean and sd:         0.2106740906        0.5378333189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        2.9890756970        3.7077228522       -2.6741505774
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71608 E=    -122.068035859901     steps=   67 RMS= 0.60066E-02 Markov E=    -121.949511719135     t=     4270.6
guidesymopt> initial guidesym value for identity orientation=    -19.33220476    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.98122588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63450997     iterations=    14 aa    -0.333583       -0.650286E-01     3.07376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.63450997     iterations=    13 aa    -0.622600         3.30349        0.114949E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.98122588     iterations=    10 aa     0.475200E-01     1.03664         1.34018    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75276902     iterations=    21 aa     -1.35545       -0.230539         1.61159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05822110     iterations=    13 aa      2.08137        0.857689       -0.313218    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.98122588     iterations=    16 aa     -2.35530        0.166168       -0.928369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91103136     iterations=    45 aa      3.44508        0.320887        -1.22310    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.98122588     iterations=     8 aa      1.04287        0.420112E-01    -1.38374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89711517     iterations=    16 aa    -0.753737        0.687426        0.332020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.51769764     iterations=     7 aa     -2.83722        0.612014       -0.601964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63450997     iterations=    10 aa      2.34669        -1.81277        0.210111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.51848002     iterations=     6 aa     0.312977         1.84896       -0.441031    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.98122588     iterations=    14 aa     0.916937        -2.32712         1.18012    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.98122588     iterations=    13 aa     -1.04096        -1.94524        0.320188    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.56487670     iterations=     8 aa    -0.433599        0.155284        -1.73337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63450997     iterations=    14 aa     0.164003        0.194367        -1.82783    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75276902     iterations=    12 aa     0.892816         1.35731        -2.32648    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89711517     iterations=    27 aa     -1.14273        0.572192E-01     1.57460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.53543817     iterations=     8 aa     0.865249       -0.725548         2.38488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.53543817     iterations=     9 aa    -0.874436       -0.347167        -1.44098    
guidesymopt> BEST orientation guidesym value     -22.98122588     for aa      1.042871681        0.4201122833E-01    -1.383737520     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0680359     RMS=    0.6006642007E-02
guidesymcheck> mean and sd:         0.1453166145        0.3431197773 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.6231784177        1.6231784177       -2.9845310289
guidesymcheck> mean and sd:         0.1574702014        0.3800733043 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.4193295905        1.4877094808       -3.4972439489
      45        1.7449984828        2.7595927127       -3.1896740762
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71609 E=     -122.0685152860 steps=   35 RMS= 0.61681E-02                               t=     4270.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71610 E=     -121.9156769843 steps=   62 RMS= 0.72662E-02                               t=     4270.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71611 E=    -122.006737106944     steps=   71 RMS= 0.61908E-02 Markov E=    -122.068035859901     t=     4270.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71612 E=    -120.753644307078     steps=   67 RMS= 0.62701E-02 Markov E=    -122.068035859901     t=     4270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71613 E=    -122.068590426126     steps=   54 RMS= 0.73403E-02 Markov E=    -122.068035859901     t=     4270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71614 E=    -121.750296236584     steps=   73 RMS= 0.74736E-02 Markov E=    -122.068590426126     t=     4270.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71615 E=    -121.538335057844     steps=   72 RMS= 0.68305E-02 Markov E=    -122.068590426126     t=     4270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71616 E=    -120.670489134567     steps=   62 RMS= 0.66106E-02 Markov E=    -122.068590426126     t=     4270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71617 E=    -121.952592660741     steps=   56 RMS= 0.77920E-02 Markov E=    -122.068590426126     t=     4270.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71618 E=    -122.069373333847     steps=   70 RMS= 0.66490E-02 Markov E=    -122.068590426126     t=     4271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71619 E=    -122.069029729286     steps=   64 RMS= 0.61305E-02 Markov E=    -122.069373333847     t=     4271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71620 E=    -120.556489741405     steps=   62 RMS= 0.75568E-02 Markov E=    -122.069029729286     t=     4271.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71621 E=    -122.067615052252     steps=   49 RMS= 0.75408E-02 Markov E=    -122.069029729286     t=     4271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71622 E=    -118.838328813452     steps=  107 RMS= 0.58969E-02 Markov E=    -122.067615052252     t=     4271.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71623 E=    -122.067260041776     steps=   53 RMS= 0.67216E-02 Markov E=    -122.067615052252     t=     4271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71624 E=    -122.066355538989     steps=   59 RMS= 0.79053E-02 Markov E=    -122.067260041776     t=     4271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71625 E=    -122.005199404553     steps=   59 RMS= 0.64405E-02 Markov E=    -122.066355538989     t=     4271.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71626 E=    -121.977723336611     steps=   83 RMS= 0.67811E-02 Markov E=    -122.066355538989     t=     4271.3
guidesymopt> initial guidesym value for identity orientation=    -19.46560962    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08488733    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.85994506     iterations=     7 aa     0.948972        0.307045       -0.907320    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.85994506     iterations=    17 aa    -0.492572E-01    -2.30815        0.813252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53687823     iterations=    10 aa      1.08064         1.37842        0.139906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64265354     iterations=    14 aa    -0.107399        -3.04640        0.904087E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95859316     iterations=    16 aa     -1.51539       -0.708397        0.637329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.31024368     iterations=     8 aa     -1.97213       -0.683551         1.86751    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.85994506     iterations=    13 aa      1.04916        0.545534E-01    -1.38193    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72963511     iterations=     6 aa     0.175911       -0.401306         2.89988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02727595     iterations=    10 aa      1.84587        -1.75413        -1.06278    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08488733     iterations=    10 aa     0.973774        0.432300         2.19999    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.85994506     iterations=     8 aa     -1.69135        -1.38314       -0.137067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95859316     iterations=    15 aa      1.37729       -0.741108       -0.817746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08488733     iterations=    13 aa     0.462030       -0.714787       -0.427970    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.85994506     iterations=    20 aa    -0.804905        -2.06524        0.441798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64265354     iterations=    12 aa    -0.124416        0.104529         2.95505    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95859316     iterations=    10 aa     -1.30727         1.18564        -1.13644    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.85994506     iterations=    22 aa     0.683454        0.674311       -0.509220E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.36543886     iterations=    10 aa     -1.51053        0.262923         2.00756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87489857     iterations=    13 aa      2.27242       -0.273050         1.03836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08488733     iterations=    14 aa     -2.20552        -1.64670         1.22015    
guidesymopt> BEST orientation guidesym value     -22.85994506     for aa     -1.691347818        -1.383135505       -0.1370670609     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9777233     RMS=    0.6781059964E-02
guidesymcheck> mean and sd:         0.1557625839        0.3095549722 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.1064714581        1.1064714581       -3.8029642436
      32        1.2259920279        1.2259920279       -2.9423134883
      58        1.3151717817        1.3151717817       -3.8592115098
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71627 E=     -120.6608329213 steps=   68 RMS= 0.72473E-02                               t=     4271.4
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71628 E=     -121.2428652182 steps=   89 RMS= 0.56259E-02                               t=     4271.4
guidesymcheck> mean and sd:         0.1621449630        0.3199621649 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        1.1492754562        1.9955638095       -2.9739238528
      32        1.2162165838        2.4422086117       -3.4866887080
      22        1.2635961388        1.2862059913       -3.1601532752
guidesymcheck> suggest replacing atom       22 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71629 E=     -121.5282697383 steps=   55 RMS= 0.68962E-02                               t=     4271.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71630 E=     -121.7615156328 steps=   79 RMS= 0.74075E-02                               t=     4271.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71631 E=    -122.267991124060     steps=   55 RMS= 0.74989E-02 Markov E=    -121.977723336611     t=     4271.5
guidesymopt> initial guidesym value for identity orientation=    -19.68408220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.78676453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78873341     iterations=    10 aa     0.429611E-01    0.858917E-01   -0.912519    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40523157     iterations=    11 aa    -0.656711       -0.666949        0.142647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26696829     iterations=    18 aa     -1.47788        -2.08666        -1.31352    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78873341     iterations=     8 aa     -2.58177        -1.69393       -0.119229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40523157     iterations=    14 aa    -0.249485       -0.957947         1.10688    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26696829     iterations=    10 aa      2.12552       -0.697257        0.661434    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03537205     iterations=     8 aa     -1.24816        -1.93501        -1.69936    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40523157     iterations=    13 aa     -1.04717        0.546762        -2.17838    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.78676453     iterations=    33 aa      2.10480        -1.89353         1.45319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26696829     iterations=    11 aa    -0.195076        0.999786       -0.871885    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.78676453     iterations=    15 aa     0.209971        -2.35639        0.925966    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.78676453     iterations=    15 aa     -1.05068        0.998924         2.82127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40523157     iterations=    20 aa    -0.926187         1.07755        -2.81412    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.51066312     iterations=    12 aa     -2.60863        -1.04831       -0.290597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98200425     iterations=    13 aa     -1.63975        0.237220       -0.208555    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.78676453     iterations=    17 aa     -2.31525         1.06403        -1.23138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98200425     iterations=    15 aa    -0.384080         2.10714        -1.93891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74046996     iterations=    13 aa      2.06434        -2.17809       -0.269171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63312869     iterations=    11 aa      1.78547       -0.965945        -1.12405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25131440     iterations=    14 aa    -0.998252         2.06743       -0.363892    
guidesymopt> BEST orientation guidesym value     -22.78676453     for aa     0.2099706864        -2.356392284        0.9259658516     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2679911     RMS=    0.7498928148E-02
guidesymcheck> mean and sd:         0.1925253757        0.3717235238 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0413732563        2.0413732563       -2.5524758698
guidesymcheck> mean and sd:         0.1905432702        0.3455299852 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5643823608        2.7102697664       -3.0330816530
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71632 E=    -122.024628472933     steps=   74 RMS= 0.65055E-02 Markov E=    -122.267991124060     t=     4271.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71633 E=    -120.878121669422     steps=   69 RMS= 0.47275E-02 Markov E=    -122.267991124060     t=     4271.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71634 E=    -121.492439776052     steps=  146 RMS= 0.76225E-02 Markov E=    -122.267991124060     t=     4271.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71635 E=    -122.093612822088     steps=  109 RMS= 0.67936E-02 Markov E=    -122.267991124060     t=     4271.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71636 E=    -121.612717696466     steps=   58 RMS= 0.70665E-02 Markov E=    -122.267991124060     t=     4271.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71637 E=    -122.268646301971     steps=   65 RMS= 0.62885E-02 Markov E=    -122.267991124060     t=     4271.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71638 E=    -121.620478390832     steps=   75 RMS= 0.55503E-02 Markov E=    -122.268646301971     t=     4271.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71639 E=    -122.268830848824     steps=   49 RMS= 0.48828E-02 Markov E=    -122.268646301971     t=     4271.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71640 E=    -119.485246864861     steps=  123 RMS= 0.69373E-02 Markov E=    -122.268830848824     t=     4272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71641 E=    -120.430413179701     steps=   73 RMS= 0.59501E-02 Markov E=    -122.268830848824     t=     4272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71642 E=    -121.338360434275     steps=   54 RMS= 0.60190E-02 Markov E=    -122.268830848824     t=     4272.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71643 E=    -120.995870722101     steps=   70 RMS= 0.50806E-02 Markov E=    -122.268830848824     t=     4272.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71644 E=    -122.427583804273     steps=   53 RMS= 0.45497E-02 Markov E=    -122.268830848824     t=     4272.1
guidesymopt> initial guidesym value for identity orientation=    -19.77273219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.90328729    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42802378     iterations=    16 aa     -1.14843       -0.702805E-01     1.71610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42544216     iterations=    18 aa      2.87355         1.37440        -1.30753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42802378     iterations=    10 aa     0.611005        -2.09333       -0.462298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42802378     iterations=     9 aa      2.37739        0.484564         1.17038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86595511     iterations=    14 aa      2.54437         1.97981        0.453013E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.90328729     iterations=    15 aa     -1.08896        -1.91241        0.296700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15260724     iterations=    14 aa     0.633303       -0.583855        0.749053    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.90328729     iterations=    10 aa      1.37359        -2.22232         1.31660    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.48777479     iterations=     9 aa     -1.99660        0.224606E-01     1.01360    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42703541     iterations=    11 aa    -0.634526         2.43038         1.13680    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42703541     iterations=     9 aa    -0.492490       -0.804897        0.602504    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.90328729     iterations=    18 aa     -2.27793         1.19481        -1.27476    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03639369     iterations=    14 aa      1.14319         1.17620         1.28156    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.90328729     iterations=    10 aa     0.967871        0.253108       -0.982751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42544216     iterations=    12 aa     0.168123       -0.872524        -1.19450    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90860524     iterations=    10 aa      1.35752         1.62762         1.65621    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90860524     iterations=    15 aa      1.26745        -1.27457       -0.652499    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.90328729     iterations=    13 aa     -1.91882         2.07354        -1.46311    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16429555     iterations=    12 aa     -1.26004        0.412578        0.819123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58236845     iterations=    17 aa     -1.59815        -1.48474        -1.41176    
guidesymopt> BEST orientation guidesym value     -22.90328729     for aa     -1.918818151         2.073543001        -1.463105525     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4275838     RMS=    0.4549664978E-02
guidesymcheck> mean and sd:         0.1518693948        0.2608517156 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        0.9425512672        0.9425512672       -3.1107723113
      55        1.0756239360        1.0756239360       -3.5200150297
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71645 E=     -122.0395282049 steps=   70 RMS= 0.73864E-02                               t=     4272.2
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71646 E=     -120.8699084748 steps=   61 RMS= 0.49588E-02                               t=     4272.2
guidesymcheck> mean and sd:         0.1639699078        0.2916308394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.2356491218        1.4124247200       -2.9677848869
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71647 E=    -119.669322005119     steps=  136 RMS= 0.77138E-02 Markov E=    -122.427583804273     t=     4272.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71648 E=    -121.150554644103     steps=   72 RMS= 0.50679E-02 Markov E=    -122.427583804273     t=     4272.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71649 E=    -121.817088943176     steps=  112 RMS= 0.66281E-02 Markov E=    -122.427583804273     t=     4272.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71650 E=    -120.403693710435     steps=   86 RMS= 0.49763E-02 Markov E=    -122.427583804273     t=     4272.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71651 E=    -120.935480321953     steps=  125 RMS= 0.47905E-02 Markov E=    -122.427583804273     t=     4272.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -122.4268788        -122.4232687    
 Qu      71652 E=    -122.426878806032     steps=   51 RMS= 0.66426E-02 Markov E=    -122.427583804273     t=     4272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71653 E=    -119.353866218921     steps=  115 RMS= 0.79036E-02 Markov E=    -122.426878806032     t=     4272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71654 E=    -122.427566019745     steps=   53 RMS= 0.48993E-02 Markov E=    -122.426878806032     t=     4272.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71655 E=    -122.269610502141     steps=   84 RMS= 0.42015E-02 Markov E=    -122.427566019745     t=     4272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71656 E=    -122.427221046640     steps=   48 RMS= 0.53554E-02 Markov E=    -122.427566019745     t=     4272.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71657 E=    -122.427591453978     steps=   66 RMS= 0.57839E-02 Markov E=    -122.427221046640     t=     4272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71658 E=    -122.427118724035     steps=   51 RMS= 0.76794E-02 Markov E=    -122.427591453978     t=     4272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71659 E=    -122.427283864153     steps=   65 RMS= 0.66122E-02 Markov E=    -122.427118724035     t=     4272.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71660 E=    -121.429231531281     steps=   90 RMS= 0.40502E-02 Markov E=    -122.427283864153     t=     4272.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71661 E=    -121.668369972494     steps=  117 RMS= 0.64706E-02 Markov E=    -122.427283864153     t=     4273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71662 E=    -121.867892723194     steps=   69 RMS= 0.63855E-02 Markov E=    -122.427283864153     t=     4273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71663 E=    -122.268271228167     steps=   73 RMS= 0.70612E-02 Markov E=    -122.427283864153     t=     4273.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71664 E=    -122.427229942416     steps=   50 RMS= 0.54047E-02 Markov E=    -122.427283864153     t=     4273.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71665 E=    -121.357464762671     steps=   91 RMS= 0.41809E-02 Markov E=    -122.427229942416     t=     4273.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71666 E=    -122.268882652184     steps=   74 RMS= 0.61672E-02 Markov E=    -122.427229942416     t=     4273.2
guidesymopt> initial guidesym value for identity orientation=    -19.70705509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.78031845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27190833     iterations=    11 aa    -0.854931       -0.975999        -2.76087    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39166990     iterations=    19 aa      2.21972        0.478763       -0.557049    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04071901     iterations=    13 aa    -0.715328E-01    -1.99314        -1.08952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28073928     iterations=    17 aa    -0.961478        -2.23471        -1.14886    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94725586     iterations=     7 aa      1.82871        0.425605        -1.91483    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97708652     iterations=    10 aa     -1.75523         1.08861         1.14857    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.78031845     iterations=    15 aa     -1.15606        -1.87366        0.254186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97708652     iterations=     8 aa    -0.229690E-01    -1.26283       -0.283229    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.78031845     iterations=     9 aa     -2.32123       -0.764031E-01   -0.823513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28073928     iterations=    22 aa      1.91102         2.23378         1.54715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80926562     iterations=    11 aa      1.77538        0.481169        0.880209    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39166990     iterations=    17 aa      1.12350         1.93194        0.353179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39166990     iterations=    18 aa     -1.05059        0.457736        -2.07077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09465264     iterations=     9 aa    -0.613762         2.22905       -0.123354    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95238784     iterations=     7 aa     0.561452E-01     1.67425       -0.157615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98265451     iterations=     7 aa     -1.25629        -1.29901         1.20029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10968888     iterations=    10 aa      1.46646        -1.37165        0.401844E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39166990     iterations=    10 aa     -1.88511         2.09213         1.41235    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10968888     iterations=    14 aa      1.26362         1.17246        -2.70552    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.78031845     iterations=    12 aa      3.13402       -0.907657         1.47770    
guidesymopt> BEST orientation guidesym value     -22.78031845     for aa      3.134020858       -0.9076567229         1.477696057     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2688827     RMS=    0.6167225359E-02
guidesymcheck> mean and sd:         0.1895464802        0.3662242626 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9926502086        1.9926502086       -2.5612013850
guidesymcheck> mean and sd:         0.1891454825        0.3449856687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6029658089        2.8094193422       -3.0432242110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71667 E=    -121.266126820982     steps=   84 RMS= 0.74700E-02 Markov E=    -122.268882652184     t=     4273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71668 E=    -121.904455575509     steps=  114 RMS= 0.60834E-02 Markov E=    -122.268882652184     t=     4273.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71669 E=    -122.269496937165     steps=   68 RMS= 0.46775E-02 Markov E=    -122.268882652184     t=     4273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71670 E=    -121.763757646514     steps=   47 RMS= 0.79099E-02 Markov E=    -122.269496937165     t=     4273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71671 E=    -122.268603888275     steps=   95 RMS= 0.58582E-02 Markov E=    -122.269496937165     t=     4273.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71672 E=    -122.268310982976     steps=   71 RMS= 0.73042E-02 Markov E=    -122.268603888275     t=     4273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71673 E=    -120.531251307978     steps=   79 RMS= 0.60640E-02 Markov E=    -122.268310982976     t=     4273.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71674 E=    -121.974777019108     steps=  112 RMS= 0.70474E-02 Markov E=    -122.268310982976     t=     4273.6
guidesymopt> initial guidesym value for identity orientation=    -19.62443930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58834996    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19155686     iterations=     7 aa    -0.525296         2.44315       -0.566339    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15572446     iterations=    14 aa    -0.737680        0.684969        0.258712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76606337     iterations=     6 aa    -0.585282         1.39527        -1.15792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09334675     iterations=    21 aa     -1.97940         1.06667        0.294501    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.70734738     iterations=    12 aa      3.18160       -0.478635        0.153119E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01052293     iterations=     8 aa     -1.36854        0.935804         2.23529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29157011     iterations=    11 aa     0.831911        -1.07471         2.69602    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15859127     iterations=    13 aa     -1.29614       -0.482805         1.96421    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.58834996     iterations=    17 aa     0.817148        -2.35018         1.14197    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15859127     iterations=    12 aa     -1.19494        -1.14701         2.60141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70734738     iterations=     7 aa     -2.99324        0.664051       -0.947170E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09334675     iterations=    20 aa     0.265109       -0.911871       -0.969142    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84020360     iterations=    10 aa      1.31868        0.987881        -1.39840    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.60438664     iterations=     9 aa    -0.223153       -0.234593        0.833654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29157011     iterations=    13 aa    -0.371623       -0.887044        0.826317    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29157011     iterations=    17 aa      1.65358        -2.39377        -1.45218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15572446     iterations=    12 aa     -1.19449       -0.810577         2.62190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14545373     iterations=    12 aa     -2.01374         1.34978        0.590949    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15572446     iterations=     9 aa      1.30259        -1.69564       -0.304038E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15859127     iterations=    13 aa      1.00781         1.25140        -2.51391    
guidesymopt> BEST orientation guidesym value     -22.58834996     for aa      1.756527170        -2.084740612         1.387990653     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9747770     RMS=    0.7047377154E-02
guidesymcheck> mean and sd:         0.2147791465        0.3882441324 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.0761650594        2.0761650594       -2.7974693907
guidesymcheck> mean and sd:         0.2301276719        0.4008798942 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.4874841071        3.5636491665       -2.7974693907
      36        1.8140459299        2.4747152311       -2.9180149990
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71675 E=     -121.6201940814 steps=   43 RMS= 0.67087E-02                               t=     4273.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71676 E=     -122.1194266814 steps=   37 RMS= 0.70578E-02                               t=     4273.7
guidesymcheck> new minimum improves the energy from     -121.9747770     to     -122.1194267    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71677 E=    -121.311196549836     steps=   82 RMS= 0.67604E-02 Markov E=    -122.119426681424     t=     4273.7
guidesymopt> initial guidesym value for identity orientation=    -19.59721235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.85057805    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03518443     iterations=    16 aa     -2.56932        0.362415        0.964454    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98601380     iterations=    12 aa     0.627245         1.09603       -0.245748    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22857674     iterations=    12 aa      1.06343         2.00349        0.372340    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22857674     iterations=    25 aa     -1.02347        0.435261        -2.09004    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.85057805     iterations=    20 aa     -2.15249       -0.649876       -0.528177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75932236     iterations=     9 aa     0.105629        -1.46350        0.702824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82834538     iterations=    12 aa     -1.39193         1.14615         1.31846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86181280     iterations=    14 aa     -1.28609         1.14700         1.47210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16827397     iterations=     8 aa    -0.376904        0.925012       -0.520263    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.85057805     iterations=    15 aa     0.377250        0.892338        0.738193    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22857674     iterations=    11 aa     0.481011        -1.06498         2.30206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16827397     iterations=    15 aa     0.299749        -2.20049       -0.608896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17011910     iterations=     9 aa      1.87687         2.21813        -1.11748    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.85057805     iterations=    14 aa    -0.692968        -2.14113        0.538020    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92820691     iterations=    23 aa    -0.848559         1.81103        -1.59679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22857674     iterations=    15 aa      2.22805        0.553343       -0.524639    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.85057805     iterations=     7 aa    -0.184123        -2.30821        0.780422    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.85057805     iterations=    11 aa     0.409436        -2.38066         1.01830    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84197750     iterations=     7 aa      1.67003       -0.655789        0.120839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84197750     iterations=    15 aa      1.68918       -0.608497        0.161529    
guidesymopt> BEST orientation guidesym value     -22.85057805     for aa     0.4094363959        -2.380658042         1.018303702     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1194267     RMS=    0.6760354429E-02
guidesymcheck> mean and sd:         0.1637902170        0.2674038561 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        0.9690497781        0.9690497781       -3.5702851015
guidesymcheck> mean and sd:         0.1605710777        0.2585436053 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71678 E=    -122.169539855206     steps=   55 RMS= 0.79297E-02 Markov E=    -122.119426681424     t=     4273.8
guidesymopt> initial guidesym value for identity orientation=    -19.44836772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.76908315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13359544     iterations=    11 aa    -0.310651         2.46021        0.950571    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81689988     iterations=     6 aa     -1.59968       -0.702132        0.601318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13359544     iterations=    21 aa     0.163688        -1.01336         1.85220    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74018505     iterations=     9 aa    -0.511368        -1.46765       -0.537426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67895501     iterations=     8 aa      1.16095         2.41892        0.473928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13359544     iterations=    16 aa    -0.703227         2.45582         1.07128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.61072562     iterations=    18 aa     0.130898        0.287220        -2.14638    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.76908315     iterations=    13 aa    -0.488678        -2.22155        0.649859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06473803     iterations=    11 aa     0.887897E-01    -2.23748       -0.712152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13359544     iterations=    14 aa    -0.188227E-01   -0.972223         1.52513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67761129     iterations=     8 aa     -1.22693       -0.862392       -0.983521    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.76908315     iterations=    14 aa    -0.129606         1.07873         1.69803    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08650616     iterations=     7 aa     -1.91685         1.46451        0.103902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13359544     iterations=    29 aa     0.380650        -1.03473         2.19705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08650616     iterations=    15 aa     -2.11241         1.18668        0.232610    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06473803     iterations=    13 aa     0.939009        -1.94439       -0.252010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95214826     iterations=    22 aa     0.892658       -0.223525         1.80272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62250161     iterations=     7 aa    -0.949700         2.16305       -0.806752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74018505     iterations=    16 aa    -0.509066         1.55209        0.484078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81689988     iterations=    18 aa     0.122334         2.42547        -2.10933    
guidesymopt> BEST orientation guidesym value     -22.76908315     for aa    -0.1296061894         1.078730474         1.698034177     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1695399     RMS=    0.7929726585E-02
guidesymcheck> mean and sd:         0.1590349490        0.2584519721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.0547188134        1.0547188134       -3.5057928982
guidesymcheck> mean and sd:         0.1727924511        0.2870646059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.0372975765        1.1655648745       -3.3907941320
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71679 E=    -121.840655517082     steps=   60 RMS= 0.77962E-02 Markov E=    -122.169539855206     t=     4273.9
guidesymopt> initial guidesym value for identity orientation=    -19.60137461    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.65373710    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86461228     iterations=    11 aa     -1.62034       -0.844814        -1.48833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15728776     iterations=    18 aa     -2.74972       -0.767103         1.18335    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.44763472     iterations=     7 aa      1.47789        0.593314         1.93926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.51873828     iterations=     8 aa     0.250351         1.45626         1.02672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33933997     iterations=    22 aa     0.626582         1.30817        -2.14999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20365628     iterations=    12 aa      2.29438       -0.335981       -0.865126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22100935     iterations=    12 aa     -2.15114         1.12403        0.239793    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86461228     iterations=    10 aa    -0.259049         1.53778        0.421630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25881648     iterations=    23 aa      1.89085         1.18344       -0.293502    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.65373710     iterations=    17 aa     -2.08318       -0.771980       -0.455253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33933997     iterations=     9 aa     -1.08357        -2.14657        -1.46488    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25881648     iterations=    10 aa      2.36696       -0.991323        -1.20524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15728776     iterations=    18 aa      1.29047         2.16479       -0.804697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72699517     iterations=    19 aa     0.105200       -0.871088E-01    -2.43960    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25881648     iterations=    11 aa     -1.09044        0.391494        -2.13514    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86461228     iterations=     8 aa     -1.94569       -0.414566        -1.84522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59476369     iterations=     7 aa    -0.912947        -1.12159       -0.437361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.59476369     iterations=    10 aa     -1.85825        0.514317        -2.19298    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.65373710     iterations=    17 aa      3.64704        0.184801         1.23545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86461228     iterations=    10 aa    -0.334688        -1.56462       -0.172894    
guidesymopt> BEST orientation guidesym value     -22.65373710     for aa     -2.083184310       -0.7719796392       -0.4552529943     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8406555     RMS=    0.7796201224E-02
guidesymcheck> mean and sd:         0.2136617750        0.3954874649 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.6857314029        1.6857314029       -3.2907450691
      28        1.7363127950        1.7363127950       -3.0214166995
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71680 E=     -121.3816547823 steps=   61 RMS= 0.70675E-02                               t=     4273.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71681 E=     -121.4507835431 steps=   54 RMS= 0.74269E-02                               t=     4274.0
guidesymcheck> mean and sd:         0.2060129444        0.3882818063 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5111509210        3.1968823239       -2.8673081818
      55        1.9356665516        1.9432487643       -3.1423019754
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71682 E=     -121.3435299292 steps=   86 RMS= 0.77610E-02                               t=     4274.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71683 E=     -121.4514228113 steps=   53 RMS= 0.75813E-02                               t=     4274.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71684 E=    -121.014917290887     steps=   85 RMS= 0.68229E-02 Markov E=    -121.840655517082     t=     4274.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71685 E=    -122.169852668702     steps=   68 RMS= 0.72810E-02 Markov E=    -121.840655517082     t=     4274.1
guidesymopt> initial guidesym value for identity orientation=    -19.50506092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.79369553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13017538     iterations=    15 aa     -2.55719       -0.290695        0.733675    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.79369553     iterations=     9 aa     0.574749        -2.37660         1.08241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07454222     iterations=    16 aa    -0.869261E-01     1.04950        -1.06564    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17408851     iterations=    15 aa    -0.634216       -0.616184        0.498678E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07454222     iterations=     9 aa    -0.720867        0.694766        0.250491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17408851     iterations=    31 aa    -0.571685       -0.677354        0.234426    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.79369553     iterations=    20 aa    -0.307491         1.10098         1.95661    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46193736     iterations=     8 aa     0.392022       -0.680215E-01    -2.08265    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17408851     iterations=    12 aa    -0.708332       -0.531508       -0.187803    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17408851     iterations=    11 aa      2.27477        0.468948       -0.566136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.36050123     iterations=    11 aa     0.854139        -1.02452       -0.547875    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.79369553     iterations=    10 aa     0.944807        -1.19328        -2.94870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60988287     iterations=     9 aa     -2.95994        -1.20751       -0.369167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61641850     iterations=    14 aa     0.715571E-01    0.552784E-01     1.20521    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11431067     iterations=    16 aa    -0.652873E-02     1.29123        -1.35250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07454222     iterations=    17 aa      1.39172        -1.63049        0.462114E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07454222     iterations=    10 aa     -1.06971        -1.38685         3.11532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17408851     iterations=    19 aa    -0.932057        0.916069        -2.75764    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07860642     iterations=     8 aa     0.674696         2.43812       -0.950387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75878689     iterations=    12 aa      1.76443        0.555026        -1.74892    
guidesymopt> BEST orientation guidesym value     -22.79369553     for aa     0.5747492196        -2.376597290         1.082413871     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1698527     RMS=    0.7280969665E-02
guidesymcheck> mean and sd:         0.1695049602        0.2793194741 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.1556414421        0.2482463715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        0.9635824827        1.8737778928       -3.5110191017
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71686 E=    -122.170425745806     steps=   48 RMS= 0.59563E-02 Markov E=    -122.169852668702     t=     4274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71687 E=    -121.607189600335     steps=   60 RMS= 0.68952E-02 Markov E=    -122.170425745806     t=     4274.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71688 E=    -122.170693128756     steps=   51 RMS= 0.47269E-02 Markov E=    -122.170425745806     t=     4274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71689 E=    -120.685537237020     steps=  134 RMS= 0.73368E-02 Markov E=    -122.170693128756     t=     4274.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71690 E=    -121.369608169257     steps=   57 RMS= 0.72784E-02 Markov E=    -122.170693128756     t=     4274.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71691 E=    -121.435117469124     steps=  109 RMS= 0.62098E-02 Markov E=    -122.170693128756     t=     4274.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71692 E=    -121.780899435252     steps=   69 RMS= 0.77223E-02 Markov E=    -122.170693128756     t=     4274.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71693 E=    -121.391079676915     steps=  129 RMS= 0.75653E-02 Markov E=    -122.170693128756     t=     4274.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71694 E=    -121.701839343534     steps=   98 RMS= 0.65888E-02 Markov E=    -122.170693128756     t=     4274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71695 E=    -121.590261107974     steps=   49 RMS= 0.72161E-02 Markov E=    -122.170693128756     t=     4274.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71696 E=    -122.110852196580     steps=   55 RMS= 0.70644E-02 Markov E=    -122.170693128756     t=     4274.7
guidesymopt> initial guidesym value for identity orientation=    -19.42450798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.34029419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10379179     iterations=    17 aa    -0.173571       -0.848242        -1.94403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10379179     iterations=    11 aa     -2.55344       -0.351965        0.759162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10379179     iterations=    15 aa     -2.55097       -0.497823        0.799224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10379179     iterations=     8 aa    -0.793954         2.33351       -0.445642    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.34029419     iterations=     8 aa    -0.575563         1.09712         2.31679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09500172     iterations=     8 aa     -1.31087         2.33387         1.38469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09500172     iterations=    11 aa     -2.44525         1.80781         1.52463    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.43644123     iterations=    10 aa      1.02601         1.38470       -0.461528    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.34029419     iterations=    18 aa      1.05531       -0.603986E-01    -1.52233    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.50913042     iterations=    13 aa     0.318340E-02    0.104911         3.04923    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09500172     iterations=     9 aa    -0.676254         1.54433        -3.13737    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.58916106     iterations=    19 aa     0.311856E-01    -1.64733        0.101585    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02503884     iterations=     7 aa     0.562910         1.39759        -1.90429    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76127913     iterations=    14 aa     -1.14917       -0.542156       -0.652945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94160821     iterations=    12 aa      1.01732        0.269936E-01     2.32662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10379179     iterations=    13 aa     -2.13326        -1.93516         1.09218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68979035     iterations=    13 aa     -1.55526       -0.860820        0.770150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.17678215     iterations=    14 aa      1.59096         1.84410        -1.89178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09500172     iterations=     8 aa    -0.248819        -1.00474         1.24287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10379179     iterations=    11 aa     -2.43144        0.476970        0.496273    
guidesymopt> BEST orientation guidesym value     -22.34029419     for aa      1.055306015       -0.6039861469E-01    -1.522333546     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1108522     RMS=    0.7064365388E-02
guidesymcheck> mean and sd:         0.2346209170        0.4201880929 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0363014610        2.0363014610       -3.0536533909
guidesymcheck> mean and sd:         0.2359991383        0.4162218455 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.6959346641        2.4893762769       -3.0938538420
      45        1.7594280901        3.1732974160       -2.9869069096
guidesymcheck> suggest replacing atom       45 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71697 E=     -121.2639038763 steps=   38 RMS= 0.56647E-02                               t=     4274.7
guidesymcheck> suggest replacing atom       28 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71698 E=     -121.5066904123 steps=   57 RMS= 0.73959E-02                               t=     4274.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71699 E=    -121.665349394087     steps=   65 RMS= 0.69840E-02 Markov E=    -122.110852196580     t=     4274.8
guidesymopt> initial guidesym value for identity orientation=    -19.74195010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28794776    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.38475905     iterations=    14 aa    -0.491649        -2.20254        0.655914    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92497380     iterations=    16 aa     -1.33274        0.245160        0.645445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04909213     iterations=     7 aa     0.469238         1.05982        -2.06593    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.38475905     iterations=    10 aa      1.04676       -0.901382        -2.62758    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09696643     iterations=    15 aa     0.869527        -1.84253       -0.487633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76267761     iterations=    16 aa     0.933300         2.60214        0.536869    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63481641     iterations=    12 aa     -1.17339       -0.765504        -2.08222    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.38475905     iterations=    17 aa     -1.39996        -1.67147        0.126770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09696643     iterations=     8 aa     -1.15856        -1.21639         2.62553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84348823     iterations=    19 aa      2.07734        0.958572E-01    -2.09828    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08100669     iterations=    17 aa     -1.30341        -1.95286        -1.66584    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28794776     iterations=    13 aa      1.41294         2.30252        -1.13976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24132157     iterations=    13 aa    -0.539838         2.21458       -0.611606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97834310     iterations=    14 aa    -0.490521       -0.832387        0.377146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68985935     iterations=     8 aa     0.228991       -0.130299        0.839037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86911328     iterations=     6 aa    -0.587122        -2.12232         1.70285    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09696643     iterations=    13 aa      1.49405        -1.33470        0.221599E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92497380     iterations=    23 aa    -0.972960        -1.73089         2.53776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28794776     iterations=    11 aa     0.207631       -0.833991       -0.963797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84348823     iterations=    15 aa     -2.06125        0.403217         2.12530    
guidesymopt> BEST orientation guidesym value     -22.38475905     for aa     -1.399958000        -1.671468329        0.1267704429     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6653494     RMS=    0.6983977151E-02
guidesymcheck> mean and sd:         0.2330443457        0.3934446382 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5768026069        1.5768026069       -3.7577906259
guidesymcheck> mean and sd:         0.2209922755        0.3732802072 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.4486459476        2.7259161887       -3.1003680357
      45        1.5505580779        2.2593673630       -3.0916221655
guidesymcheck> suggest replacing atom       45 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71700 E=     -121.3810770355 steps=   82 RMS= 0.55675E-02                               t=     4274.9
guidesymcheck> suggest replacing atom       11 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71701 E=     -122.0057492558 steps=   53 RMS= 0.66434E-02                               t=     4274.9
guidesymcheck> new minimum improves the energy from     -121.6653494     to     -122.0057493    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71702 E=    -121.659764223699     steps=   59 RMS= 0.74557E-02 Markov E=    -122.005749255805     t=     4274.9
guidesymopt> initial guidesym value for identity orientation=    -19.70661206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32895737    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78057504     iterations=    12 aa    -0.547328E-02    0.843149E-01     1.83220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15260002     iterations=     9 aa    -0.333550         1.06547       -0.609654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59276618     iterations=    15 aa     -2.07564        0.634735         1.42828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.34730058     iterations=     8 aa      1.09177       -0.734862        -2.44041    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78057504     iterations=     9 aa     0.326935E-01    0.676745E-01    0.803036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62329012     iterations=     7 aa     -2.16719        -1.69228        -1.16226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.44609480     iterations=    16 aa     -1.46720        0.941947        -1.31769    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32895737     iterations=    17 aa     0.888120         2.46256       -0.992196    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.34730058     iterations=    19 aa     0.601232        0.765881        0.249882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32895737     iterations=    13 aa     0.835424       -0.151554         1.17028    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.34730058     iterations=    14 aa    -0.305903        -2.25202        0.741090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68564637     iterations=    10 aa     0.766873        -1.21696        -1.50608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72986516     iterations=    16 aa      1.58929       -0.926674         2.00993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72986516     iterations=    11 aa      1.49011         1.03819        -1.04595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74848426     iterations=    15 aa    -0.898118         1.85632        -1.55368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10536818     iterations=     6 aa     0.352532       -0.688669        0.538067E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74848426     iterations=     7 aa     -1.44393        -1.16586        0.967252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32895737     iterations=    12 aa     -2.41448        0.336733        0.631025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71023426     iterations=    18 aa      1.54847        0.902355        -1.36274    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78057504     iterations=    12 aa     -2.85698         1.22441       -0.102574    
guidesymopt> BEST orientation guidesym value     -22.34730058     for aa     0.6012320178        0.7658809393        0.2498820211     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0057493     RMS=    0.7455677169E-02
guidesymcheck> mean and sd:         0.2137143322        0.3472403319 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3818652997        1.3818652997       -3.4266692771
      28        1.4575744040        1.4575744040       -3.1799357898
guidesymcheck> suggest replacing atom       28 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71703 E=     -121.0806192455 steps=   74 RMS= 0.71097E-02                               t=     4275.0
guidesymcheck> suggest replacing atom       45 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71704 E=     -121.4523952960 steps=   53 RMS= 0.70645E-02                               t=     4275.0
guidesymcheck> mean and sd:         0.2156248843        0.3508089714 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4575744040        2.9151488081       -2.4613857520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71705 E=    -120.207896954298     steps=  147 RMS= 0.63083E-02 Markov E=    -122.005749255805     t=     4275.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71706 E=    -119.680378854810     steps=  121 RMS= 0.73823E-02 Markov E=    -122.005749255805     t=     4275.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71707 E=    -122.006132283456     steps=   75 RMS= 0.42001E-02 Markov E=    -122.005749255805     t=     4275.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71708 E=    -120.412546931000     steps=   51 RMS= 0.73798E-02 Markov E=    -122.006132283456     t=     4275.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71709 E=    -120.614910037159     steps=   85 RMS= 0.69741E-02 Markov E=    -122.006132283456     t=     4275.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71710 E=    -121.979702732761     steps=   78 RMS= 0.55316E-02 Markov E=    -122.006132283456     t=     4275.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.66659491    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79599600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69282012     iterations=     6 aa     -1.57921       -0.639803        -1.49018    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.67746868     iterations=     9 aa     -2.08094       -0.752680       -0.481895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11969699     iterations=     7 aa     0.114913         1.18472        -1.40006    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16749658     iterations=     8 aa    -0.709806       -0.465762        0.967936E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16749658     iterations=    14 aa     0.614093        -1.11628         2.81926    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61909064     iterations=    17 aa      2.00638        0.743154        -1.87515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83771715     iterations=    12 aa     -3.00892         1.38477       -0.290054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28278509     iterations=    10 aa    -0.511784       -0.929452        -2.39612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16749658     iterations=    18 aa     0.526465        -1.11344         2.71592    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11969699     iterations=    12 aa      2.20178       -0.190675        0.949048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62886380     iterations=    15 aa     -1.78780       -0.789082        -1.57929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28278509     iterations=    20 aa     0.173222         2.49030       -0.799530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79599600     iterations=    11 aa     -1.79321        -2.43575       -0.532770E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11969699     iterations=     7 aa     -1.21987        0.644859E-02     1.56259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28278509     iterations=    11 aa     0.928793        0.537043         2.43922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13630686     iterations=    10 aa     -2.19200         1.10829        0.596339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28278509     iterations=    14 aa     0.965585         2.45096        -1.02630    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.67746868     iterations=    11 aa     0.420873        -2.35682         1.04379    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.67746868     iterations=    10 aa     0.152813         1.02535         1.19021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28278509     iterations=    12 aa     -1.56220         1.73980       -0.517777E-01
guidesymopt> BEST orientation guidesym value     -22.67746868     for aa     0.4208730137        -2.356823016         1.043785611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9797027     RMS=    0.5531608102E-02
guidesymcheck> mean and sd:         0.1747907555        0.2997553747 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.2695446924        1.2695446924       -2.6718288267
      28        1.3832553451        1.3832553451       -3.2555935554
guidesymcheck> suggest replacing atom       28 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71711 E=     -121.3755360998 steps=   59 RMS= 0.61333E-02                               t=     4275.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71712 E=     -122.0584844278 steps=   55 RMS= 0.76364E-02                               t=     4275.5
guidesymcheck> mean and sd:         0.1799540127        0.3193315857 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.1958998003        1.9339544743       -2.8485068255
      28        1.3832553451        2.7665106901       -2.9011447345
      45        1.4428901956        2.3942350767       -2.7960001973
guidesymcheck> suggest replacing atom       45 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71713 E=     -121.4883783072 steps=   53 RMS= 0.64362E-02                               t=     4275.5
guidesymcheck> suggest replacing atom       53 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71714 E=     -121.9795332228 steps=   73 RMS= 0.64420E-02                               t=     4275.5
guidesymcheck> new minimum improves the energy from     -121.9797027     to     -122.0584844    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71715 E=    -120.181088507086     steps=  130 RMS= 0.73859E-02 Markov E=    -122.058484427766     t=     4275.6
guidesymopt> initial guidesym value for identity orientation=    -19.48516965    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98597082    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60788070     iterations=    22 aa     0.796614E-01     3.15698       -0.184230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59226836     iterations=     8 aa     -1.12102         1.34256        -1.69242    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.75964559     iterations=    14 aa      1.13329        -2.29216         1.27705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93865756     iterations=     8 aa      1.09810         1.57405        0.218645    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83586017     iterations=    12 aa     -1.61274        0.946908       -0.540227    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76108111     iterations=    16 aa      1.51706        -1.08630         1.52243    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07898506     iterations=     9 aa      1.25133         2.35636        -1.11784    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07898506     iterations=    12 aa      1.67151         2.20628        -1.20475    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.75964559     iterations=    14 aa     -1.99380       -0.931482       -0.375152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07898506     iterations=     8 aa     0.968516        0.487794         2.35027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96096458     iterations=     7 aa     -1.57456        -2.17371        -1.23773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78556019     iterations=     8 aa      1.30074        0.567442        0.668166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89313511     iterations=    26 aa    -0.111355       -0.999424         1.64560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89313511     iterations=     9 aa     0.121392E-01    -1.04516         1.86765    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83586017     iterations=    14 aa    -0.783261        -2.18317         1.73848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96096458     iterations=    11 aa     -1.04855       -0.373588         2.18580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76108111     iterations=    10 aa     -1.16188        -1.26502        -1.01503    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63799143     iterations=    14 aa    -0.365018E-01    0.265579       -0.916662    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.32149531     iterations=    12 aa      2.29324       -0.625504         1.41594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96096458     iterations=    12 aa      2.14628         1.84247         1.33615    
guidesymopt> BEST orientation guidesym value     -22.75964559     for aa      1.133286600        -2.292157877         1.277050933     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0584844     RMS=    0.7385893290E-02
guidesymcheck> mean and sd:         0.1512392388        0.2636954419 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.3191417802        1.3191417802       -3.3381152439
guidesymcheck> mean and sd:         0.1568515096        0.2876591463 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6168434275        2.4083806324       -2.7960001973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71716 E=    -121.014053105475     steps=   72 RMS= 0.74622E-02 Markov E=    -122.058484427766     t=     4275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71717 E=    -122.060169546320     steps=   46 RMS= 0.74462E-02 Markov E=    -122.058484427766     t=     4275.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71718 E=    -120.686561736321     steps=   75 RMS= 0.69608E-02 Markov E=    -122.060169546320     t=     4275.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71719 E=    -122.064199611576     steps=   63 RMS= 0.79893E-02 Markov E=    -122.060169546320     t=     4275.8
guidesymopt> initial guidesym value for identity orientation=    -19.54111470    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.89570974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76212155     iterations=    18 aa     -1.69136       -0.908868        0.886246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72259098     iterations=     8 aa    -0.269981         1.50501        -1.43753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65369218     iterations=     9 aa     -1.34543       -0.443073         1.05227    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74110204     iterations=    20 aa    -0.298583       -0.508711        0.857238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69865896     iterations=    18 aa    -0.426489        0.275416        -2.14921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02936242     iterations=     9 aa     -2.44363       -0.979255         1.03865    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08486031     iterations=    14 aa     -1.13837        0.195027         1.18756    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.89570974     iterations=    11 aa     0.295840        0.964636        0.932558    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92344958     iterations=     6 aa    -0.189684       -0.843110        -1.46294    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.89570974     iterations=     9 aa    -0.173638         1.10945         1.74891    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69865896     iterations=    11 aa    -0.405787        0.357172        -2.43843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74110204     iterations=    13 aa      1.96584         1.65873        0.767984E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06003057     iterations=    14 aa    -0.865493        0.614226        -2.13613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72486513     iterations=    19 aa     -1.74425       -0.195390        0.158161    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.89570974     iterations=    16 aa     0.878891        -2.33575         1.20703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70725731     iterations=    11 aa      1.41712        0.930622        0.634204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79946966     iterations=    23 aa     -3.04622         1.37845       -0.282414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06003057     iterations=    20 aa      1.72162         1.52007        0.194161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79946966     iterations=    26 aa    -0.512975E-02    0.281983       -0.919710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02936242     iterations=    11 aa    -0.771628         2.24661       -0.447676    
guidesymopt> BEST orientation guidesym value     -22.89570974     for aa     0.8788905583        -2.335752698         1.207034016     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0641996     RMS=    0.7989342843E-02
guidesymcheck> mean and sd:         0.1297392857        0.2179353507 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        0.7911250977        0.7911250977       -3.3809793929
      62        1.0943310651        1.0943310651       -3.4901210419
guidesymcheck> suggest replacing atom       62 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71720 E=     -121.4041503191 steps=   61 RMS= 0.70649E-02                               t=     4275.9
guidesymcheck> suggest replacing atom        4 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71721 E=     -122.1879018110 steps=   68 RMS= 0.66617E-02                               t=     4275.9
guidesymcheck> mean and sd:         0.1384299761        0.2640049569 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6625623197        1.8990200425       -2.6673064380
guidesymcheck> new minimum improves the energy from     -122.0641996     to     -122.1879018    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71722 E=    -121.018861866986     steps=   90 RMS= 0.62307E-02 Markov E=    -122.187901811041     t=     4276.0
guidesymopt> initial guidesym value for identity orientation=    -19.44502409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.60498704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.38206525     iterations=     7 aa      1.50137         1.04729         2.17773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.60498704     iterations=    11 aa      1.07235       -0.787795        -2.49490    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.60498704     iterations=     9 aa     -2.23371         1.25590        -1.28556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.44610728     iterations=     7 aa      2.51557       -0.644255        0.618127E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10439335     iterations=    11 aa     0.934478        0.362530         2.18909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98574847     iterations=    16 aa     0.208205         1.20810        -1.56207    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52336482     iterations=     7 aa      1.33254       -0.669618E-01     2.21370    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.52336482     iterations=     6 aa     -2.51102        0.241167E-01     1.37910    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.47145841     iterations=     9 aa     -1.05908         1.34848        -1.65098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98574847     iterations=    14 aa      1.76138        -1.09898        0.376753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98574847     iterations=    17 aa     -1.13557        0.241731         1.16787    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.60498704     iterations=    16 aa     0.415701        0.896934        0.693522    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63290044     iterations=     8 aa     -1.15975         1.55308         1.30805    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10439335     iterations=    12 aa     -2.50245       -0.179537        0.810347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10439335     iterations=    17 aa     0.871104       -0.514528E-01     1.39785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06868554     iterations=    17 aa     0.764381         1.83149        0.471739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98574847     iterations=    14 aa     0.231635        -2.12595       -0.728813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81296419     iterations=    15 aa      1.31804       -0.392246       -0.685942    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.60498704     iterations=     6 aa     0.552739        0.801144        0.381438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80142057     iterations=    10 aa      1.91670        0.874547         1.43093    
guidesymopt> BEST orientation guidesym value     -22.60498704     for aa     -2.233707663         1.255901648        -1.285560299     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1879018     RMS=    0.6230716568E-02
guidesymcheck> mean and sd:         0.1887891272        0.3535277145 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5776607929        1.5776607929       -2.6673064380
guidesymcheck> mean and sd:         0.1663728875        0.2916170637 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.1496154440        2.1348092967       -3.4060683984
       7        1.1642037487        1.1995038867       -2.8741736627
guidesymcheck> suggest replacing atom        7 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71723 E=     -121.2824484448 steps=   48 RMS= 0.74778E-02                               t=     4276.0
guidesymcheck> suggest replacing atom       62 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71724 E=     -121.5912042449 steps=   55 RMS= 0.69425E-02                               t=     4276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71725 E=    -120.250745111903     steps=   86 RMS= 0.78998E-02 Markov E=    -122.187901811041     t=     4276.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71726 E=    -120.046028268204     steps=  147 RMS= 0.68448E-02 Markov E=    -122.187901811041     t=     4276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71727 E=    -120.103933596053     steps=   72 RMS= 0.68010E-02 Markov E=    -122.187901811041     t=     4276.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71728 E=    -121.116618011482     steps=   57 RMS= 0.54948E-02 Markov E=    -122.187901811041     t=     4276.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71729 E=    -122.164058411003     steps=   65 RMS= 0.77236E-02 Markov E=    -122.187901811041     t=     4276.3
guidesymopt> initial guidesym value for identity orientation=    -19.45732847    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.72319100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05383740     iterations=    15 aa      1.34514        -1.53408       -0.406888E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05383740     iterations=     7 aa     -1.62106        -1.98655        -1.56062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62201752     iterations=    23 aa    -0.577312        -2.86940       -0.256573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92095352     iterations=    20 aa     -1.76462       -0.351908        0.123140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55410268     iterations=    13 aa     0.219247       -0.136043         1.02367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19172190     iterations=    19 aa     0.473533        -1.35682         1.87773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55410268     iterations=     9 aa    -0.522872E-01   -0.262788        -1.38702    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09369474     iterations=    17 aa     0.745636       -0.333100        0.751011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73696678     iterations=    12 aa      1.71283        0.839909        -1.20125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73696678     iterations=    11 aa     -1.13674       -0.944134       -0.996622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19172190     iterations=    10 aa     -1.29920       -0.788697E-01    -1.30573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05383740     iterations=    11 aa     -2.11631        -1.73560        -1.67736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19172190     iterations=    13 aa    -0.462705         2.12723         1.22432    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92095352     iterations=    11 aa     0.922766        -1.29306        -1.74379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19172190     iterations=    12 aa      1.87571        -1.80739        -1.77191    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84993142     iterations=     8 aa    -0.167943        -2.04065        -1.32068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19172190     iterations=    10 aa     -1.37192        0.295579        -1.76213    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05383740     iterations=    16 aa      1.75253        -1.07615        0.334169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73696678     iterations=     7 aa      1.42576         1.14575       -0.898561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02400313     iterations=    15 aa    -0.297910         2.33758         1.17288    
guidesymopt> BEST orientation guidesym value     -22.72319100     for aa     -2.338692330        0.6596583161        -1.084980176     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.1640584     RMS=    0.7723601306E-02
guidesymcheck> mean and sd:         0.1741262969        0.3270173212 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.1723467984        1.1723467984       -3.2954172720
      45        1.3539563006        1.3539563006       -2.9503487314
guidesymcheck> suggest replacing atom       45 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71730 E=     -122.0659989928 steps=   77 RMS= 0.49864E-02                               t=     4276.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71731 E=     -121.2237251017 steps=   44 RMS= 0.60219E-02                               t=     4276.4
guidesymcheck> mean and sd:         0.1674220648        0.3097089111 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      62        1.1032362220        2.1121926177       -3.0982560236
       7        1.2410445288        1.2533157782       -3.0344609598
       4        1.2712927896        1.3451390301       -2.8772966898
guidesymcheck> suggest replacing atom        4 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71732 E=     -122.1579747040 steps=   82 RMS= 0.70916E-02                               t=     4276.5
guidesymcheck> suggest replacing atom       62 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71733 E=     -121.4217384931 steps=   36 RMS= 0.79359E-02                               t=     4276.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71734 E=    -121.421654738404     steps=   79 RMS= 0.51793E-02 Markov E=    -122.164058411003     t=     4276.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71735 E=    -118.851755584386     steps=  119 RMS= 0.71833E-02 Markov E=    -122.164058411003     t=     4276.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71736 E=    -121.368443153737     steps=   71 RMS= 0.75011E-02 Markov E=    -122.164058411003     t=     4276.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71737 E=    -121.002722014879     steps=   92 RMS= 0.75303E-02 Markov E=    -122.164058411003     t=     4276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71738 E=    -122.164547415793     steps=   92 RMS= 0.64459E-02 Markov E=    -122.164058411003     t=     4276.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71739 E=    -121.689801934120     steps=   58 RMS= 0.75494E-02 Markov E=    -122.164547415793     t=     4276.8
guidesymopt> initial guidesym value for identity orientation=    -19.34404743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69196693    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59030635     iterations=    10 aa     -1.68396        0.853343       -0.822274    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.69196693     iterations=    14 aa    -0.197861         1.10114         1.82121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.35708849     iterations=     8 aa    -0.333919       -0.405012       -0.691414    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.69196693     iterations=    16 aa     0.765042E-01    -2.35527        0.916688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.44397146     iterations=    10 aa    -0.228174        0.616107E-01     1.38371    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05433985     iterations=    24 aa     0.129860        -1.08636         2.08761    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.69196693     iterations=    12 aa    -0.415536        -2.24286        0.700995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95397004     iterations=    17 aa    -0.605114        -2.24537        -1.15273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.44397146     iterations=     9 aa      1.29869        -2.62186       -0.485631E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.44223639     iterations=    10 aa      3.05489       -0.143096       -0.244933    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.69196693     iterations=    16 aa     -2.34962        0.358885       -0.962782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59788328     iterations=     5 aa    -0.430156        -1.34347       -0.136496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.46868692     iterations=    15 aa     -1.88502        0.491282         2.06416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.44481494     iterations=    14 aa     0.949963        -1.77577        -1.73167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.46868692     iterations=    12 aa    -0.158773        -1.64312       -0.739924E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.57442807     iterations=    10 aa     0.139560        0.930669       -0.838377    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00990681     iterations=    10 aa     0.512974       -0.612725        0.230176    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.69196693     iterations=    17 aa     0.885899        0.394718       -0.610433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.40636331     iterations=     7 aa    -0.296917         1.78589       -0.906500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00990681     iterations=    22 aa     -2.60150       -0.358739         1.00143    
guidesymopt> BEST orientation guidesym value     -22.69196693     for aa     -2.349615290        0.3588847276       -0.9627824354     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6898019     RMS=    0.7549431507E-02
guidesymcheck> mean and sd:         0.1398423915        0.2310031109 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        0.8601293024        0.8601293024       -3.0414433667
      62        0.8786173468        0.8786173468       -3.5213975564
      45        1.0340262630        1.0340262630       -3.5306516057
guidesymcheck> suggest replacing atom       45 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71740 E=     -120.8148739478 steps=   53 RMS= 0.75098E-02                               t=     4276.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71741 E=     -121.9942533080 steps=   76 RMS= 0.75267E-02                               t=     4276.9
guidesymcheck> mean and sd:         0.1414700967        0.2520636829 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.5317520009        1.9687148007       -3.2113456993
guidesymcheck> new minimum improves the energy from     -121.6898019     to     -121.9942533    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71742 E=    -122.127828858564     steps=   98 RMS= 0.70184E-02 Markov E=    -121.994253308000     t=     4276.9
guidesymopt> initial guidesym value for identity orientation=    -19.56346696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49737385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67467203     iterations=    13 aa    -0.233656        -1.25457       -0.542391    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49737385     iterations=    11 aa      2.30559        0.239465       -0.636102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24940494     iterations=    11 aa    -0.288730        -1.13553        -2.16238    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49737385     iterations=    11 aa     0.159476E-01     2.40557        0.886157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77909721     iterations=    14 aa    -0.714012         1.73844        0.840441    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95231878     iterations=    19 aa    -0.473788E-03     1.73129        -2.03826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95231878     iterations=    13 aa      1.76525        0.638838        0.920694    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49737385     iterations=     7 aa     0.410816        -1.08414         2.24838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79155515     iterations=     8 aa      2.53178       -0.598048       -0.380995    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49737385     iterations=    10 aa    -0.999308        0.107768        -1.49988    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24940494     iterations=    17 aa     -1.99221        -1.73855         1.29633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95231878     iterations=    11 aa      1.53075         1.33649         1.40405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24940494     iterations=    19 aa     0.867795       -0.360242        0.443127    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.80859957     iterations=    12 aa      1.07053       -0.133359        -1.53279    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.80859957     iterations=    11 aa    -0.624458         1.14471         2.43291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77909721     iterations=     8 aa     -2.03931        0.961525         1.74629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05115470     iterations=    10 aa      1.11211        -1.82940       -0.477610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49737385     iterations=    12 aa      1.30591        -2.75455        -1.43100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49737385     iterations=     8 aa      2.25855        0.421044       -0.554046    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69755641     iterations=    17 aa      2.23784        -2.18378        0.424374    
guidesymopt> BEST orientation guidesym value     -21.80859957     for aa      1.070525068       -0.1333593522        -1.532793977     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.1278289     RMS=    0.7018354865E-02
guidesymcheck> mean and sd:         0.2978153816        0.4231982081 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.5678528383        1.5678528383       -3.7070659903
       9        1.8036724029        1.8036724029       -3.7489200667
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71743 E=     -120.2005850434 steps=   63 RMS= 0.71933E-02                               t=     4277.0
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71744 E=     -121.6626597030 steps=   58 RMS= 0.55691E-02                               t=     4277.0
guidesymcheck> mean and sd:         0.3253026195        0.4482479410 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71745 E=    -120.797031531505     steps=   62 RMS= 0.66414E-02 Markov E=    -122.127828858564     t=     4277.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71746 E=    -122.127649267483     steps=   61 RMS= 0.63166E-02 Markov E=    -122.127828858564     t=     4277.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71747 E=    -119.675925795648     steps=  105 RMS= 0.60332E-02 Markov E=    -122.127649267483     t=     4277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71748 E=    -122.127690050268     steps=   65 RMS= 0.64581E-02 Markov E=    -122.127649267483     t=     4277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71749 E=    -121.316023994790     steps=   79 RMS= 0.67932E-02 Markov E=    -122.127690050268     t=     4277.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71750 E=    -122.127972536607     steps=   65 RMS= 0.71291E-02 Markov E=    -122.127690050268     t=     4277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71751 E=    -121.867931605121     steps=   77 RMS= 0.75814E-02 Markov E=    -122.127972536607     t=     4277.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71752 E=    -119.849324071436     steps=   89 RMS= 0.74947E-02 Markov E=    -122.127972536607     t=     4277.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71753 E=    -121.548920523576     steps=   76 RMS= 0.76340E-02 Markov E=    -122.127972536607     t=     4277.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71754 E=    -120.628581748353     steps=  105 RMS= 0.73258E-02 Markov E=    -122.127972536607     t=     4277.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71755 E=    -122.199169904891     steps=   98 RMS= 0.79085E-02 Markov E=    -122.127972536607     t=     4277.5
guidesymopt> initial guidesym value for identity orientation=    -19.73230864    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08060232    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.08060232     iterations=    10 aa    -0.531285        -2.33332        -1.91166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86081745     iterations=    11 aa      2.27904        -2.17795        0.367340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96496440     iterations=    14 aa     -1.26222        0.661940       -0.667974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89854041     iterations=     7 aa     -1.59142         2.55624        0.609400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89854041     iterations=    13 aa    -0.418934       -0.773411E-01    -1.07944    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.08315835     iterations=     9 aa    -0.773100        0.694889       -0.226715    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73838952     iterations=    19 aa     -1.68983       -0.374030        0.651510E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46636165     iterations=    13 aa      2.31548        0.359373       -0.605569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86709315     iterations=     7 aa     -1.84693        0.198288        -2.34790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08780823     iterations=    17 aa     -1.01435        0.301110         1.04483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67873713     iterations=    12 aa    -0.359046        0.239942        0.525807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97354506     iterations=    11 aa    -0.837194         1.55695         2.08291    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.46636165     iterations=     9 aa      2.29784        -1.26329        -1.16041    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.46636165     iterations=    10 aa      1.84154         1.32701       -0.122040    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85402012     iterations=    14 aa    -0.608245E-01   -0.172443        -1.68404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33656970     iterations=    11 aa     0.464865         2.48509        -1.19618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08315835     iterations=     9 aa    -0.440677        0.992687       -0.987805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08315835     iterations=    10 aa      1.80539         1.86976         1.46394    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.08952159     iterations=    12 aa     -1.50869         2.54309        -1.51106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58897446     iterations=    10 aa     0.974731        -2.35830        -1.37306    
guidesymopt> BEST orientation guidesym value     -22.08952159     for aa     -1.508686679         2.543089952        -1.511058792     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.1991699     RMS=    0.7908529046E-02
guidesymcheck> mean and sd:         0.2800573730        0.3974817852 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.5444958271        1.5444958271       -3.5982667174
guidesymcheck> mean and sd:         0.2594867120        0.3790896135 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.5265384872        2.3323387999       -3.7765189282
       9        1.6673882175        1.7354379503       -3.7975187454
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71756 E=     -120.2123955780 steps=   79 RMS= 0.70511E-02                               t=     4277.6
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71757 E=     -121.7768077795 steps=   80 RMS= 0.62738E-02                               t=     4277.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71758 E=    -121.777100250080     steps=   75 RMS= 0.59504E-02 Markov E=    -122.199169904891     t=     4277.7
guidesymopt> initial guidesym value for identity orientation=    -19.66095000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10738660    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17535920     iterations=    13 aa    -0.449751       -0.788308        0.884967    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.18019521     iterations=    12 aa     0.376673       -0.931766        -1.19088    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.72224566     iterations=    13 aa      2.37839        -1.75218         1.49226    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84762388     iterations=    10 aa     -1.61621        0.985025         1.17678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01082681     iterations=    15 aa     -1.06797       -0.673556        -1.09409    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84762388     iterations=     8 aa     0.881099E-01    -1.40902       -0.230896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13799350     iterations=    15 aa     -1.23877       -0.618655         2.18547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84477582     iterations=    13 aa     0.893250        -1.28234        -1.81304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71915235     iterations=     8 aa    -0.447100         1.36502         1.13202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13799350     iterations=    16 aa     0.605933         1.24245        -2.17877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23884263     iterations=    14 aa      2.11975       -0.264913        -1.16769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81646957     iterations=     7 aa     0.948363         1.36866        -1.00597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23884263     iterations=    19 aa     -1.33735        0.419782E-01    -1.42117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81646957     iterations=     9 aa     -2.17916        0.185189E-02     2.17557    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.72224566     iterations=    13 aa    -0.827795         1.08110         2.63704    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.72224566     iterations=    11 aa     0.561774        -2.38552         1.09299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91047378     iterations=    17 aa    -0.431510        0.252172        -2.59186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98086551     iterations=    11 aa      1.24593        -1.39405        -1.07784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98086551     iterations=     7 aa      1.70189        0.480510        0.535238    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.72224566     iterations=    13 aa      1.04161       -0.812848        -2.53950    
guidesymopt> BEST orientation guidesym value     -22.72224566     for aa    -0.8277953923         1.081096096         2.637038699     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7771003     RMS=    0.5950397730E-02
guidesymcheck> mean and sd:         0.1669829093        0.2946732085 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.1112447589        1.1112447589       -3.4549671272
      22        1.1238161137        1.1238161137       -3.6658137735
guidesymcheck> suggest replacing atom       22 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71759 E=     -120.9678934407 steps=   64 RMS= 0.64648E-02                               t=     4277.8
guidesymcheck> suggest replacing atom       29 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71760 E=     -120.6020518416 steps=   60 RMS= 0.79195E-02                               t=     4277.8
guidesymcheck> mean and sd:         0.1786347415        0.3203358342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.2666440171        1.6061394149       -3.4758411906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71761 E=    -120.871993059334     steps=   90 RMS= 0.71441E-02 Markov E=    -121.777100250080     t=     4277.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71762 E=    -121.131001592656     steps=  110 RMS= 0.67416E-02 Markov E=    -121.777100250080     t=     4277.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71763 E=    -121.776406877530     steps=   68 RMS= 0.74480E-02 Markov E=    -121.777100250080     t=     4278.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71764 E=    -122.118882996603     steps=   70 RMS= 0.43930E-02 Markov E=    -121.776406877530     t=     4278.0
guidesymopt> initial guidesym value for identity orientation=    -19.60992166    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58531743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43768412     iterations=    12 aa      1.06018         1.63365        0.258973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05283014     iterations=    13 aa     -1.07505       -0.635051        -1.11041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81123431     iterations=    10 aa     0.568382         1.41691         1.76770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11333048     iterations=     8 aa     0.477733         1.20595        -1.97767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86216518     iterations=    22 aa     0.698616         2.70775        0.271291    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81123431     iterations=    27 aa    -0.402378         2.44762        -1.86561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43768412     iterations=    16 aa     -1.38238        0.629394        -2.08421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15041038     iterations=    23 aa     -1.76730         1.49910        0.264518    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.58531743     iterations=    15 aa     -2.32816        0.778336        -1.11367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73616371     iterations=    16 aa     0.121029        0.251059        0.789539    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.58531743     iterations=    13 aa      2.30454        -1.80619         1.49595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15375059     iterations=    14 aa      1.09495       -0.677566E-01     1.51671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15041038     iterations=     9 aa    -0.225826         2.34952       -0.516044    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05283014     iterations=    23 aa     0.448334         1.92229        0.228130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11333048     iterations=    19 aa     0.385851        -2.11419       -0.670650    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73490751     iterations=     8 aa     -1.66940       -0.806022        -1.13770    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.76101416     iterations=    12 aa      1.00338         1.64382        -1.02830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80188585     iterations=    10 aa     0.972620        -1.74261        -1.37614    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15375059     iterations=     8 aa    -0.261458        -1.09068        -1.65613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64517529     iterations=    11 aa      1.39724        -1.06849         1.37142    
guidesymopt> BEST orientation guidesym value     -22.58531743     for aa     0.1312330634         1.023049599         1.279416017     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1188830     RMS=    0.4392953167E-02
guidesymcheck> mean and sd:         0.1835823763        0.3211570194 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.2784568088        1.2784568088       -3.3094260132
guidesymcheck> mean and sd:         0.1867121761        0.3317428499 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.1839651299        1.4443291211       -3.3049596836
      15        1.3781743758        1.7739597461       -3.5123062170
guidesymcheck> suggest replacing atom       15 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71765 E=     -121.0800992116 steps=   59 RMS= 0.71387E-02                               t=     4278.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71766 E=     -121.1062610227 steps=   63 RMS= 0.77168E-02                               t=     4278.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71767 E=    -120.439625667842     steps=  101 RMS= 0.67128E-02 Markov E=    -122.118882996603     t=     4278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71768 E=    -121.528341895868     steps=   86 RMS= 0.71901E-02 Markov E=    -122.118882996603     t=     4278.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71769 E=    -121.026670912914     steps=  108 RMS= 0.76339E-02 Markov E=    -122.118882996603     t=     4278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71770 E=    -122.118727965484     steps=   50 RMS= 0.58284E-02 Markov E=    -122.118882996603     t=     4278.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71771 E=    -121.660350034665     steps=  104 RMS= 0.67985E-02 Markov E=    -122.118727965484     t=     4278.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71772 E=    -120.516066987599     steps=  110 RMS= 0.72816E-02 Markov E=    -122.118727965484     t=     4278.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71773 E=    -119.987357136632     steps=   69 RMS= 0.70412E-02 Markov E=    -122.118727965484     t=     4278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71774 E=    -121.376422124512     steps=   59 RMS= 0.68712E-02 Markov E=    -122.118727965484     t=     4278.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71775 E=    -122.010493797398     steps=  119 RMS= 0.53910E-02 Markov E=    -122.118727965484     t=     4278.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71776 E=    -122.149726536645     steps=  106 RMS= 0.55083E-02 Markov E=    -122.118727965484     t=     4278.6
guidesymopt> initial guidesym value for identity orientation=    -19.49973534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.07843263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.07843263     iterations=    13 aa    -0.253961         1.12621         1.88946    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52075024     iterations=     9 aa     -1.79731         1.71404       -0.627122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53312971     iterations=     8 aa     -1.57618        0.344860       -0.346703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81519807     iterations=     7 aa    -0.664590        -1.59892         2.07827    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81396931     iterations=     9 aa     -1.76436        -1.13227         1.56248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62208380     iterations=     9 aa      1.00753         1.20471         1.64441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81519807     iterations=     9 aa      1.75598        0.503435        0.558755    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81519807     iterations=     8 aa    -0.954383        -1.26250         1.70145    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81396931     iterations=    13 aa     -1.65716        -1.43701         1.72367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81519807     iterations=    16 aa     0.972641        -1.75971        -1.31194    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98088151     iterations=    14 aa    -0.228329         1.08225       -0.997902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98088151     iterations=    15 aa      1.95248       -0.837318        0.486934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88657862     iterations=     9 aa    -0.785643        0.212748        0.316993E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64674813     iterations=    12 aa     0.475799E-03   -0.604219         1.59892    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.07843263     iterations=    15 aa     -1.71171        -1.33871       -0.100809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90939333     iterations=    17 aa     -3.09452       -0.622536        -1.19328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04709908     iterations=     6 aa     -1.68414         1.46969       -0.233866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63535892     iterations=    10 aa     -1.09248       -0.630494         1.44618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93226291     iterations=     9 aa    -0.228298         2.09928        0.540107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98088151     iterations=    10 aa      2.11799         1.50123         1.49629    
guidesymopt> BEST orientation guidesym value     -23.07843263     for aa     -1.711713711        -1.338712073       -0.1008085116     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1497265     RMS=    0.5508259464E-02
guidesymcheck> mean and sd:         0.1004254541        0.2173028541 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.1389049581        1.1389049581       -2.7992869670
       8        1.2407385616        1.2407385616       -3.0197431767
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71777 E=     -122.1491582400 steps=   43 RMS= 0.79234E-02                               t=     4278.7
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71778 E=     -122.1162185290 steps=   59 RMS= 0.65996E-02                               t=     4278.7
guidesymcheck> mean and sd:         0.0980509878        0.2053382758 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.0867199161        2.3274584777       -2.8636127352
      55        1.1409577555        1.3579344418       -3.1230983807
guidesymcheck> suggest replacing atom       55 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71779 E=     -121.6128875205 steps=   54 RMS= 0.79994E-02                               t=     4278.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71780 E=     -122.1497493006 steps=   42 RMS= 0.53175E-02                               t=     4278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71781 E=    -121.846075963919     steps=   78 RMS= 0.59943E-02 Markov E=    -122.149726536645     t=     4278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71782 E=    -121.377841473011     steps=   62 RMS= 0.78122E-02 Markov E=    -122.149726536645     t=     4278.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71783 E=    -121.860216960706     steps=  104 RMS= 0.60733E-02 Markov E=    -122.149726536645     t=     4278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71784 E=    -122.149648749224     steps=   49 RMS= 0.63235E-02 Markov E=    -122.149726536645     t=     4278.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71785 E=    -121.577398430083     steps=  115 RMS= 0.67098E-02 Markov E=    -122.149648749224     t=     4279.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71786 E=    -121.362834211568     steps=   97 RMS= 0.64839E-02 Markov E=    -122.149648749224     t=     4279.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71787 E=    -118.329545639225     steps=   84 RMS= 0.75649E-02 Markov E=    -122.149648749224     t=     4279.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71788 E=    -122.308876718503     steps=  128 RMS= 0.75882E-02 Markov E=    -122.149648749224     t=     4279.2
guidesymopt> initial guidesym value for identity orientation=    -19.41248961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.85131636    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.89670984     iterations=    21 aa     -1.79362        0.170203        0.525690    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.89670984     iterations=    21 aa     -1.80181       -0.710259         1.17348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82471070     iterations=    14 aa     -1.27189         1.41657        -2.72251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.01061874     iterations=    12 aa     0.336989E-01   -0.878033        -1.15552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82471070     iterations=     7 aa    -0.784465         2.07669         1.36827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80631765     iterations=    16 aa     -2.36101        0.383185         2.14640    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.16210025     iterations=    11 aa     -2.31574        0.998475        -1.21160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82471070     iterations=     9 aa     -1.38960        0.173062        -1.65682    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.16210025     iterations=    11 aa     0.502154        0.822844        0.443488    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.16210025     iterations=    10 aa     -2.35594        0.676097        -1.10792    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01093475     iterations=    15 aa      1.11012        -1.59429       -0.910105E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.16210025     iterations=     9 aa      1.22551        -2.27021         1.28061    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.16210025     iterations=    16 aa      1.03093        0.781548E-01    -1.29703    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.16210025     iterations=    14 aa     -2.33896        0.808760E-01   -0.883220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.54186946     iterations=     8 aa     0.755253        -2.46692         2.13625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89670984     iterations=     9 aa     -1.18671        -2.05329         1.93404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73965786     iterations=    13 aa      1.68884        0.404182        -1.81900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89670984     iterations=     8 aa     -1.82263       -0.258901E-01    0.679821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01093475     iterations=    14 aa      2.12410       -0.457887E-01     1.11323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80631765     iterations=     9 aa      2.18205       -0.104506        -1.93587    
guidesymopt> BEST orientation guidesym value     -23.16210025     for aa      1.225508535        -2.270212848         1.280613372     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -122.3088767     RMS=    0.7588218250E-02
guidesymcheck> mean and sd:         0.1372133676        0.4079214321 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.8422452391        1.8422452391       -3.1430142320
      53        2.4929345617        2.4929345617       -3.1373608851
guidesymcheck> suggest replacing atom       53 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71789 E=     -122.3843243296 steps=   72 RMS= 0.71600E-02                               t=     4279.2
guidesymcheck> suggest replacing atom        4 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71790 E=     -121.5040984201 steps=   50 RMS= 0.60263E-02                               t=     4279.3
guidesymcheck> mean and sd:         0.1431616013        0.4162978574 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        1.8349253422        1.9071149431       -2.9989189398
       8        2.0064822809        3.1498067965       -3.2489867311
      55        2.0177836513        2.0805217549       -2.8235174825
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71791 E=     -122.2317182367 steps=   82 RMS= 0.68391E-02                               t=     4279.3
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71792 E=     -122.2354237936 steps=   56 RMS= 0.55761E-02                               t=     4279.3
guidesymcheck> new minimum improves the energy from     -122.3088767     to     -122.3843243    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71793 E=    -121.434115391128     steps=   87 RMS= 0.61446E-02 Markov E=    -122.384324329589     t=     4279.4
guidesymopt> initial guidesym value for identity orientation=    -19.45317188    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12828266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.63613604     iterations=    10 aa      1.08582       -0.582406        -2.27475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12828266     iterations=    13 aa     -1.39589        -2.08835        -1.33819    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.63613604     iterations=    21 aa     -1.67317        -1.41427       -0.718612E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90673530     iterations=    12 aa     -1.22393        0.269575         2.99092    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00656503     iterations=    15 aa      1.42511        0.160160        0.962672    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08283359     iterations=     8 aa     0.489337         2.59705        -1.14119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75087904     iterations=    11 aa      2.43917        -1.34549       -0.913807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46091449     iterations=     7 aa      1.59725       -0.310430       -0.737571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20501951     iterations=     9 aa    -0.976975        0.253876        -1.58361    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.56418983     iterations=    10 aa     0.281057       -0.441822         1.70767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90673530     iterations=     7 aa     0.672179        0.516110        -1.21660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.46091449     iterations=     9 aa      1.52021        0.422852       -0.169644E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71863646     iterations=    13 aa      1.84129        -2.34143        0.575832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12828266     iterations=    19 aa    -0.629033        0.801847       -0.179542E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92782515     iterations=    11 aa      1.56475       -0.530099         1.76774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12828266     iterations=    10 aa     -1.79093        -1.92017        -1.45178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92782515     iterations=     8 aa    -0.858772         1.56354        0.510545    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96495263     iterations=    11 aa    -0.885492       -0.732997        -1.13043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.63613604     iterations=    15 aa    -0.261055         1.10140         1.89210    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94713081     iterations=     8 aa     -1.22592       -0.412906       -0.910512    
guidesymopt> BEST orientation guidesym value     -22.63613604     for aa    -0.2610549237         1.101400132         1.892097707     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3843243     RMS=    0.6144552343E-02
guidesymcheck> mean and sd:         0.1856937452        0.4118080848 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.5313478550        1.5313478550       -2.8802338895
       8        1.7869694342        1.7869694342       -3.7512473868
      11        2.1259596974        2.1259596974       -3.0453435434
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71794 E=     -122.6803423867 steps=   64 RMS= 0.70763E-02                               t=     4279.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71795 E=     -122.2275574748 steps=   66 RMS= 0.74037E-02                               t=     4279.5
guidesymcheck> mean and sd:         0.1824858685        0.4045081238 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       8        1.3964399871        3.1834094213       -3.6843529664
      55        1.5496981800        3.0810460350       -3.0530418452
      11        2.2895331049        4.4154928022       -2.9249032189
guidesymcheck> suggest replacing atom       11 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71796 E=     -121.6245100430 steps=   50 RMS= 0.72880E-02                               t=     4279.5
guidesymcheck> suggest replacing atom        8 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71797 E=     -121.7454863896 steps=   73 RMS= 0.69940E-02                               t=     4279.6
guidesymcheck> new minimum improves the energy from     -122.3843243     to     -122.6803424    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71798 E=    -122.149151386241     steps=   49 RMS= 0.72243E-02 Markov E=    -122.680342386677     t=     4279.6
guidesymopt> initial guidesym value for identity orientation=    -19.77811261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22180457    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.03252845     iterations=    16 aa     0.855820        0.446960       -0.537603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19022549     iterations=    16 aa    -0.100624         2.70484         2.11821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21367469     iterations=    13 aa     0.312192        -1.51502        -1.38602    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19053280     iterations=    14 aa      1.99633        0.419168         2.42606    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74931123     iterations=    13 aa    -0.687544         2.01844        -1.50083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87755195     iterations=    10 aa    -0.368641       -0.624007        -1.75468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08429557     iterations=     8 aa     -2.27066        0.603107        0.806888    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.03252845     iterations=    19 aa    -0.824255        -2.07057        0.468100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01687434     iterations=    10 aa      2.17415         1.34883         1.30797    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86494290     iterations=    12 aa      2.29492        0.776066        0.544123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31365941     iterations=     6 aa      2.63583       -0.501888        -1.57186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86832603     iterations=     5 aa    -0.377768        -1.90062        -1.11795    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.03252845     iterations=     9 aa    -0.256636         1.09945         1.87277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53887413     iterations=     7 aa     -1.05772        0.996161         1.38096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.53679229     iterations=     7 aa     -1.10880        0.697662         1.57302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19053280     iterations=    12 aa    -0.735770         1.59537        0.356088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21367469     iterations=    12 aa     0.542352         2.11033        -1.75788    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.03252845     iterations=    14 aa     -2.36021        0.540832        -1.05002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10976406     iterations=     9 aa      2.12177       -0.795099        -1.42432    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74931123     iterations=     9 aa      1.24889       -0.474151       -0.419909    
guidesymopt> BEST orientation guidesym value     -24.03252845     for aa    -0.2566357689         1.099445487         1.872767045     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.6803424     RMS=    0.7224274839E-02
guidesymcheck> mean and sd:         0.0470832947        0.1687764809 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      60        0.6967211177        0.6967211177       -2.9652713055
      54        0.7214815033        0.7214815033       -3.9170161656
       8        0.9684914877        0.9684914877       -3.5087554165
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71799 E=     -121.9600274393 steps=   45 RMS= 0.57104E-02                               t=     4279.6
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71800 E=     -122.4044549126 steps=   43 RMS= 0.53506E-02                               t=     4279.7
guidesymcheck> mean and sd:         0.0478960525        0.1732768887 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        0.6967211177        0.6974520731       -2.8234833861
      60        0.7214815033        1.4182026210       -3.5402475207
       8        1.0205079874        1.9889994751       -3.9210405188
guidesymcheck> suggest replacing atom        8 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71801 E=     -122.6797301881 steps=   30 RMS= 0.63829E-02                               t=     4279.7
guidesymcheck> suggest replacing atom       56 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71802 E=     -121.4318378522 steps=   87 RMS= 0.60086E-02                               t=     4279.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71803 E=    -121.791741093806     steps=   96 RMS= 0.56274E-02 Markov E=    -122.680342386677     t=     4279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71804 E=    -122.681225857713     steps=   59 RMS= 0.36449E-02 Markov E=    -122.680342386677     t=     4279.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71805 E=    -120.419983318129     steps=  121 RMS= 0.53390E-02 Markov E=    -122.681225857713     t=     4279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71806 E=    -122.681146540662     steps=   64 RMS= 0.57246E-02 Markov E=    -122.681225857713     t=     4279.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71807 E=    -122.679800946657     steps=   53 RMS= 0.79398E-02 Markov E=    -122.681146540662     t=     4280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71808 E=    -121.958740957370     steps=   67 RMS= 0.64583E-02 Markov E=    -122.679800946657     t=     4280.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71809 E=    -121.043684557757     steps=   96 RMS= 0.64927E-02 Markov E=    -122.679800946657     t=     4280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71810 E=    -122.680432725802     steps=   62 RMS= 0.68581E-02 Markov E=    -122.679800946657     t=     4280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71811 E=    -122.680882474471     steps=   55 RMS= 0.65368E-02 Markov E=    -122.680432725802     t=     4280.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71812 E=    -122.681015872342     steps=   69 RMS= 0.48390E-02 Markov E=    -122.680882474471     t=     4280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71813 E=    -122.681254302528     steps=   52 RMS= 0.42988E-02 Markov E=    -122.681015872342     t=     4280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71814 E=    -122.455896059575     steps=   59 RMS= 0.37094E-02 Markov E=    -122.681254302528     t=     4280.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71815 E=    -122.680414776593     steps=   65 RMS= 0.76065E-02 Markov E=    -122.681254302528     t=     4280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71816 E=    -120.310083253207     steps=   86 RMS= 0.55073E-02 Markov E=    -122.680414776593     t=     4280.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71817 E=    -122.680514035084     steps=   42 RMS= 0.73483E-02 Markov E=    -122.680414776593     t=     4280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71818 E=    -120.868095237383     steps=  104 RMS= 0.67382E-02 Markov E=    -122.680514035084     t=     4280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71819 E=    -122.680193419347     steps=   43 RMS= 0.70059E-02 Markov E=    -122.680514035084     t=     4280.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71820 E=    -121.201563489507     steps=   54 RMS= 0.71748E-02 Markov E=    -122.680193419347     t=     4280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71821 E=    -122.198433038185     steps=   62 RMS= 0.59798E-02 Markov E=    -122.680193419347     t=     4280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71822 E=    -122.680884458506     steps=   54 RMS= 0.68600E-02 Markov E=    -122.680193419347     t=     4280.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71823 E=    -121.099186978571     steps=   88 RMS= 0.67783E-02 Markov E=    -122.680884458506     t=     4280.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71824 E=    -121.484172215208     steps=   67 RMS= 0.79973E-02 Markov E=    -122.680884458506     t=     4280.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71825 E=    -122.679849991665     steps=   58 RMS= 0.76287E-02 Markov E=    -122.680884458506     t=     4280.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71826 E=    -122.680780980046     steps=   63 RMS= 0.64371E-02 Markov E=    -122.679849991665     t=     4280.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71827 E=    -122.680665090292     steps=   45 RMS= 0.75435E-02 Markov E=    -122.680780980046     t=     4280.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71828 E=    -121.962120311863     steps=   56 RMS= 0.56808E-02 Markov E=    -122.680665090292     t=     4280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71829 E=    -122.680539638362     steps=   66 RMS= 0.74218E-02 Markov E=    -122.680665090292     t=     4280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71830 E=    -122.073869119026     steps=   74 RMS= 0.62911E-02 Markov E=    -122.680539638362     t=     4280.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71831 E=    -121.107155923538     steps=   70 RMS= 0.58455E-02 Markov E=    -122.680539638362     t=     4280.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71832 E=    -122.679279189520     steps=   63 RMS= 0.75330E-02 Markov E=    -122.680539638362     t=     4280.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71833 E=    -122.681243115554     steps=   47 RMS= 0.35684E-02 Markov E=    -122.679279189520     t=     4280.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71834 E=    -120.996364346464     steps=  107 RMS= 0.47762E-02 Markov E=    -122.681243115554     t=     4281.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71835 E=    -121.716668660329     steps=   75 RMS= 0.74754E-02 Markov E=    -122.681243115554     t=     4281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71836 E=    -121.497884487068     steps=  104 RMS= 0.79839E-02 Markov E=    -122.681243115554     t=     4281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71837 E=    -122.680143978226     steps=   52 RMS= 0.69219E-02 Markov E=    -122.681243115554     t=     4281.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71838 E=    -120.387139898108     steps=   59 RMS= 0.57464E-02 Markov E=    -122.680143978226     t=     4281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71839 E=    -121.575104922498     steps=   52 RMS= 0.76478E-02 Markov E=    -122.680143978226     t=     4281.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71840 E=    -120.930082021418     steps=  170 RMS= 0.73516E-02 Markov E=    -122.680143978226     t=     4281.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71841 E=    -121.312454634431     steps=   72 RMS= 0.59511E-02 Markov E=    -122.680143978226     t=     4281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71842 E=    -121.203333298350     steps=   80 RMS= 0.78755E-02 Markov E=    -122.680143978226     t=     4281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71843 E=    -121.851517593741     steps=   56 RMS= 0.63856E-02 Markov E=    -122.680143978226     t=     4281.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71844 E=    -118.371696481393     steps=  104 RMS= 0.74444E-02 Markov E=    -122.680143978226     t=     4281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71845 E=    -122.681042331655     steps=   56 RMS= 0.57260E-02 Markov E=    -122.680143978226     t=     4281.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71846 E=    -121.855117719281     steps=   56 RMS= 0.50144E-02 Markov E=    -122.681042331655     t=     4281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71847 E=    -122.680598998532     steps=   39 RMS= 0.57798E-02 Markov E=    -122.681042331655     t=     4281.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71848 E=    -121.035042079928     steps=   63 RMS= 0.78527E-02 Markov E=    -122.680598998532     t=     4281.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71849 E=    -121.518115401230     steps=   73 RMS= 0.79036E-02 Markov E=    -122.680598998532     t=     4281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71850 E=    -122.680028803110     steps=   70 RMS= 0.72268E-02 Markov E=    -122.680598998532     t=     4281.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71851 E=    -121.868098196624     steps=  137 RMS= 0.53999E-02 Markov E=    -122.680028803110     t=     4281.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71852 E=    -122.680620802520     steps=  103 RMS= 0.72490E-02 Markov E=    -122.680028803110     t=     4281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71853 E=    -122.679984936311     steps=   54 RMS= 0.67277E-02 Markov E=    -122.680620802520     t=     4281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71854 E=    -122.680957319501     steps=   64 RMS= 0.52325E-02 Markov E=    -122.679984936311     t=     4281.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71855 E=    -121.459079331016     steps=  103 RMS= 0.64192E-02 Markov E=    -122.680957319501     t=     4282.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71856 E=    -122.103775318785     steps=   69 RMS= 0.76625E-02 Markov E=    -122.680957319501     t=     4282.0
guidesymopt> initial guidesym value for identity orientation=    -19.75885290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.41195779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20209309     iterations=    13 aa     -2.08691        -2.02492        -1.42158    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37681356     iterations=     6 aa     -1.93898         1.08278       -0.416348E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26997600     iterations=    15 aa      2.46585        0.190126        -2.19513    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.41195779     iterations=    30 aa     -2.26060         1.17839        -1.26050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77177863     iterations=    10 aa      1.15973       -0.723150       -0.484268E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97524880     iterations=     7 aa      1.97930        -1.68601        -1.80569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20209309     iterations=    11 aa     -1.10940        -2.38855        -1.25230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79339824     iterations=    13 aa     0.944094       -0.276113         1.45456    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72919964     iterations=    19 aa      1.41339         2.64011        0.832791    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.41195779     iterations=    13 aa     0.528802        -2.36835         1.08359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19479897     iterations=    12 aa      1.74107       -0.882535E-01    0.114157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77177863     iterations=    10 aa     -1.30153        -2.04552         1.97395    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75001106     iterations=     8 aa      1.54339       -0.906878        0.665508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12934088     iterations=    14 aa    -0.873226E-02   -0.275353         1.02869    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19479897     iterations=     7 aa      1.72467        0.402001        0.521773    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77177863     iterations=     7 aa      1.44070        0.595612         1.55370    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77177863     iterations=     8 aa     0.306315        -1.47321        -1.33993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72919964     iterations=    10 aa    -0.250713        0.533902        -1.36755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97524880     iterations=    12 aa     0.969693        -1.27475         2.24186    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72919964     iterations=     6 aa      1.70045        -2.00946       -0.311800    
guidesymopt> BEST orientation guidesym value     -23.41195779     for aa     0.5288021111        -2.368345530         1.083586786     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1037753     RMS=    0.7662499736E-02
guidesymcheck> mean and sd:         0.1113210206        0.2565702044 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      26        0.8844518026        0.8844518026       -3.7568491165
       6        1.0828719792        1.0828719792       -3.9201160708
      15        1.1813022566        1.1813022566       -3.2802439709
guidesymcheck> suggest replacing atom       15 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71857 E=     -121.6268049564 steps=   74 RMS= 0.71507E-02                               t=     4282.1
guidesymcheck> suggest replacing atom       26 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71858 E=     -122.1044915767 steps=   33 RMS= 0.49887E-02                               t=     4282.1
guidesymcheck> mean and sd:         0.1051612205        0.2369771672 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        0.8397573471        1.6914903364       -3.1221617493
      12        0.9817217278        1.0048871648       -3.4867227990
      39        1.1284963668        1.1289682258       -3.9157397189
guidesymcheck> suggest replacing atom       39 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71859 E=     -121.6382563602 steps=  149 RMS= 0.76117E-02                               t=     4282.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      71860 E=     -122.6804433605 steps=   35 RMS= 0.70319E-02                               t=     4282.2
guidesymcheck> new minimum improves the energy from     -122.1037753     to     -122.6804434    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71861 E=    -122.138209544002     steps=   82 RMS= 0.37162E-02 Markov E=    -122.680443360515     t=     4282.3
guidesymopt> initial guidesym value for identity orientation=    -19.89042693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.21044766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61273801     iterations=     9 aa      2.36595        0.184017         1.56160    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13728916     iterations=    10 aa      1.62068         1.05955       -0.303563    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57985960     iterations=    12 aa      1.45252        0.318379         1.22752    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.21044766     iterations=     8 aa     0.993543        0.181070        -1.08989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23711938     iterations=    11 aa     0.899516        0.347935         1.54461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23711938     iterations=    17 aa     0.386379         1.43709         3.16830    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39016012     iterations=    11 aa     0.256151       -0.240658         2.79604    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.21044766     iterations=     9 aa    -0.575470         1.10661         2.30607    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05713838     iterations=    15 aa    -0.797969         2.34546         1.05177    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.21044766     iterations=    14 aa     -2.08314         1.72962        -1.39414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39971364     iterations=    16 aa      1.08448        -1.05158        0.980775    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.21044766     iterations=    11 aa     0.647080        0.703591        0.998017E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.21044766     iterations=     9 aa    -0.378547         1.11024         2.04544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39016012     iterations=     9 aa      2.95059        0.330507       -0.281013    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.21044766     iterations=    16 aa     -1.66248        -1.42112       -0.745079E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23711938     iterations=    11 aa     -2.00313         1.08629       -0.383281E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39016012     iterations=    13 aa     0.206685       -0.254851         2.52870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62657653     iterations=    11 aa    -0.452639       -0.976082       -0.348380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57985960     iterations=    11 aa      1.41847       -0.598227E-01    0.807318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39971364     iterations=    15 aa    -0.148666        -1.44542       -0.494532    
guidesymopt> BEST orientation guidesym value     -24.21044766     for aa     -1.662477623        -1.421116269       -0.7450786582E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.6804434     RMS=    0.3716206831E-02
guidesymcheck> mean and sd:         0.0248087821        0.1016352469 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        0.8015490026        0.8015490026       -3.0092610846
guidesymcheck> mean and sd:         0.0243921874        0.0984554995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        0.7748869408        1.5764359434       -3.0092610846
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71862 E=    -121.349334265329     steps=   80 RMS= 0.79382E-02 Markov E=    -122.680443360515     t=     4282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71863 E=    -121.981376028479     steps=   86 RMS= 0.68751E-02 Markov E=    -122.680443360515     t=     4282.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71864 E=    -122.680459875371     steps=   84 RMS= 0.76813E-02 Markov E=    -122.680443360515     t=     4282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71865 E=    -122.680887787269     steps=   73 RMS= 0.67464E-02 Markov E=    -122.680459875371     t=     4282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71866 E=    -122.202910345809     steps=   46 RMS= 0.68959E-02 Markov E=    -122.680887787269     t=     4282.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71867 E=    -122.680647958758     steps=   60 RMS= 0.66596E-02 Markov E=    -122.680887787269     t=     4282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.6040905        -122.5658259    
 Qu      71868 E=    -122.604090539091     steps=   56 RMS= 0.66708E-02 Markov E=    -122.680647958758     t=     4282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71869 E=    -122.001012004835     steps=   78 RMS= 0.65836E-02 Markov E=    -122.680647958758     t=     4282.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71870 E=    -122.681057769016     steps=   59 RMS= 0.56361E-02 Markov E=    -122.680647958758     t=     4282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71871 E=    -122.680969569198     steps=   76 RMS= 0.75913E-02 Markov E=    -122.681057769016     t=     4282.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71872 E=    -122.111653716526     steps=   79 RMS= 0.64904E-02 Markov E=    -122.680969569198     t=     4282.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71873 E=    -120.262221350257     steps=  182 RMS= 0.51226E-02 Markov E=    -122.680969569198     t=     4282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71874 E=    -120.727991036182     steps=   82 RMS= 0.52330E-02 Markov E=    -122.680969569198     t=     4282.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71875 E=    -122.680945330139     steps=   51 RMS= 0.61422E-02 Markov E=    -122.680969569198     t=     4283.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71876 E=    -121.320928729210     steps=   86 RMS= 0.77305E-02 Markov E=    -122.680945330139     t=     4283.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71877 E=    -121.972117574219     steps=   97 RMS= 0.68848E-02 Markov E=    -122.680945330139     t=     4283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71878 E=    -122.681078772061     steps=   65 RMS= 0.45134E-02 Markov E=    -122.680945330139     t=     4283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71879 E=    -122.215324594176     steps=   55 RMS= 0.62826E-02 Markov E=    -122.681078772061     t=     4283.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71880 E=    -121.957636716386     steps=   88 RMS= 0.61629E-02 Markov E=    -122.681078772061     t=     4283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71881 E=    -122.680148179452     steps=   45 RMS= 0.78977E-02 Markov E=    -122.681078772061     t=     4283.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71882 E=    -121.335837591219     steps=  101 RMS= 0.65886E-02 Markov E=    -122.680148179452     t=     4283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71883 E=    -121.094524805335     steps=   68 RMS= 0.67270E-02 Markov E=    -122.680148179452     t=     4283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71884 E=    -122.680220251622     steps=   50 RMS= 0.74194E-02 Markov E=    -122.680148179452     t=     4283.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71885 E=    -121.484617238782     steps=   98 RMS= 0.55088E-02 Markov E=    -122.680220251622     t=     4283.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71886 E=    -121.883605184814     steps=   88 RMS= 0.71857E-02 Markov E=    -122.680220251622     t=     4283.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71887 E=    -122.680969403747     steps=   53 RMS= 0.45972E-02 Markov E=    -122.680220251622     t=     4283.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71888 E=    -122.124360319749     steps=   54 RMS= 0.58332E-02 Markov E=    -122.680969403747     t=     4283.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71889 E=    -122.071234722436     steps=   98 RMS= 0.63815E-02 Markov E=    -122.680969403747     t=     4283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71890 E=    -122.681155570926     steps=   58 RMS= 0.54844E-02 Markov E=    -122.680969403747     t=     4283.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71891 E=    -121.376670187189     steps=  134 RMS= 0.77208E-02 Markov E=    -122.681155570926     t=     4283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71892 E=    -121.864446430750     steps=   47 RMS= 0.71635E-02 Markov E=    -122.681155570926     t=     4283.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71893 E=    -121.244828264869     steps=   74 RMS= 0.73184E-02 Markov E=    -122.681155570926     t=     4283.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71894 E=    -121.255357077112     steps=   87 RMS= 0.74547E-02 Markov E=    -122.681155570926     t=     4283.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71895 E=    -122.681184920401     steps=   50 RMS= 0.37283E-02 Markov E=    -122.681155570926     t=     4283.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71896 E=    -122.680936979621     steps=   72 RMS= 0.57378E-02 Markov E=    -122.681184920401     t=     4283.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71897 E=    -122.680885280351     steps=   58 RMS= 0.68444E-02 Markov E=    -122.680936979621     t=     4283.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71898 E=    -122.680911543609     steps=  101 RMS= 0.68923E-02 Markov E=    -122.680885280351     t=     4284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71899 E=    -122.680533008874     steps=   61 RMS= 0.74249E-02 Markov E=    -122.680911543609     t=     4284.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71900 E=    -122.681226672612     steps=   78 RMS= 0.43109E-02 Markov E=    -122.680533008874     t=     4284.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71901 E=    -122.680706760456     steps=   72 RMS= 0.69843E-02 Markov E=    -122.681226672612     t=     4284.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71902 E=    -122.095679802812     steps=  122 RMS= 0.69720E-02 Markov E=    -122.680706760456     t=     4284.2
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71903 E=    -122.681129924503     steps=   44 RMS= 0.49019E-02 Markov E=    -122.680706760456     t=     4284.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71904 E=    -122.680731046291     steps=   57 RMS= 0.72290E-02 Markov E=    -122.681129924503     t=     4284.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71905 E=    -122.680499098739     steps=   65 RMS= 0.61045E-02 Markov E=    -122.680731046291     t=     4284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71906 E=    -122.680540456677     steps=   55 RMS= 0.71049E-02 Markov E=    -122.680499098739     t=     4284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71907 E=    -122.680349583787     steps=   46 RMS= 0.71802E-02 Markov E=    -122.680540456677     t=     4284.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71908 E=    -121.469169699614     steps=  108 RMS= 0.37826E-02 Markov E=    -122.680349583787     t=     4284.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71909 E=    -122.680448851413     steps=   66 RMS= 0.76191E-02 Markov E=    -122.680349583787     t=     4284.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71910 E=    -122.680966160006     steps=   88 RMS= 0.60980E-02 Markov E=    -122.680448851413     t=     4284.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71911 E=    -122.681071373769     steps=   50 RMS= 0.53766E-02 Markov E=    -122.680966160006     t=     4284.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71912 E=    -122.680830013284     steps=   60 RMS= 0.65489E-02 Markov E=    -122.681071373769     t=     4284.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71913 E=    -122.680479850812     steps=   48 RMS= 0.72824E-02 Markov E=    -122.680830013284     t=     4284.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71914 E=    -120.636745432496     steps=  103 RMS= 0.64273E-02 Markov E=    -122.680479850812     t=     4284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71915 E=    -122.209160705845     steps=   61 RMS= 0.69904E-02 Markov E=    -122.680479850812     t=     4284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71916 E=    -121.540812532189     steps=   63 RMS= 0.52398E-02 Markov E=    -122.680479850812     t=     4284.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71917 E=    -122.341659079885     steps=   98 RMS= 0.73926E-02 Markov E=    -122.680479850812     t=     4284.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71918 E=    -121.920090385298     steps=  105 RMS= 0.74394E-02 Markov E=    -122.680479850812     t=     4284.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71919 E=    -121.558933499301     steps=   67 RMS= 0.70687E-02 Markov E=    -122.680479850812     t=     4284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71920 E=    -122.207820595947     steps=   69 RMS= 0.75398E-02 Markov E=    -122.680479850812     t=     4284.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71921 E=    -122.680636291288     steps=   48 RMS= 0.65305E-02 Markov E=    -122.680479850812     t=     4285.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71922 E=    -122.141476858108     steps=   71 RMS= 0.68153E-02 Markov E=    -122.680636291288     t=     4285.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71923 E=    -122.681128913307     steps=   48 RMS= 0.43915E-02 Markov E=    -122.680636291288     t=     4285.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71924 E=    -122.288095788923     steps=   93 RMS= 0.64081E-02 Markov E=    -122.681128913307     t=     4285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71925 E=    -121.806274824233     steps=   48 RMS= 0.67633E-02 Markov E=    -122.681128913307     t=     4285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71926 E=    -122.148943517981     steps=   51 RMS= 0.63692E-02 Markov E=    -122.681128913307     t=     4285.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71927 E=    -122.680578448923     steps=   68 RMS= 0.68735E-02 Markov E=    -122.681128913307     t=     4285.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71928 E=    -121.309035408965     steps=  138 RMS= 0.58870E-02 Markov E=    -122.680578448923     t=     4285.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71929 E=    -122.680077265829     steps=   46 RMS= 0.72418E-02 Markov E=    -122.680578448923     t=     4285.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71930 E=    -121.478657126543     steps=   53 RMS= 0.78375E-02 Markov E=    -122.680077265829     t=     4285.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71931 E=    -122.681083659735     steps=   68 RMS= 0.55515E-02 Markov E=    -122.680077265829     t=     4285.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71932 E=    -122.680637265606     steps=   50 RMS= 0.76348E-02 Markov E=    -122.681083659735     t=     4285.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71933 E=    -122.679755480685     steps=   61 RMS= 0.72790E-02 Markov E=    -122.680637265606     t=     4285.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71934 E=    -121.201185351543     steps=   52 RMS= 0.53950E-02 Markov E=    -122.679755480685     t=     4285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71935 E=    -121.273415753117     steps=   79 RMS= 0.72813E-02 Markov E=    -122.679755480685     t=     4285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71936 E=    -120.376470497145     steps=   86 RMS= 0.74720E-02 Markov E=    -122.679755480685     t=     4285.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71937 E=    -121.781886166489     steps=   83 RMS= 0.52957E-02 Markov E=    -122.679755480685     t=     4285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71938 E=    -122.681264747872     steps=   54 RMS= 0.34921E-02 Markov E=    -122.679755480685     t=     4285.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71939 E=    -122.680540008414     steps=   66 RMS= 0.59020E-02 Markov E=    -122.681264747872     t=     4285.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71940 E=    -121.629439257847     steps=   83 RMS= 0.72295E-02 Markov E=    -122.680540008414     t=     4285.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71941 E=    -121.096594091858     steps=   60 RMS= 0.75221E-02 Markov E=    -122.680540008414     t=     4285.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71942 E=    -121.953508607207     steps=   66 RMS= 0.78561E-02 Markov E=    -122.680540008414     t=     4285.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71943 E=    -122.202935264471     steps=   53 RMS= 0.78200E-02 Markov E=    -122.680540008414     t=     4285.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71944 E=    -122.680119616958     steps=   53 RMS= 0.78495E-02 Markov E=    -122.680540008414     t=     4285.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71945 E=    -121.999327103936     steps=   64 RMS= 0.75764E-02 Markov E=    -122.680119616958     t=     4285.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71946 E=    -122.681030525038     steps=   47 RMS= 0.70825E-02 Markov E=    -122.680119616958     t=     4285.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71947 E=    -122.680567258981     steps=   62 RMS= 0.72738E-02 Markov E=    -122.681030525038     t=     4285.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71948 E=    -122.681008719274     steps=   73 RMS= 0.61031E-02 Markov E=    -122.680567258981     t=     4286.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71949 E=    -121.959598085372     steps=   69 RMS= 0.70790E-02 Markov E=    -122.681008719274     t=     4286.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71950 E=    -122.680966201110     steps=   87 RMS= 0.62101E-02 Markov E=    -122.681008719274     t=     4286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71951 E=    -122.680494543793     steps=   52 RMS= 0.76956E-02 Markov E=    -122.680966201110     t=     4286.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71952 E=    -120.540685555009     steps=   87 RMS= 0.78231E-02 Markov E=    -122.680494543793     t=     4286.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71953 E=    -122.681192477644     steps=   59 RMS= 0.48718E-02 Markov E=    -122.680494543793     t=     4286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71954 E=    -122.198177802555     steps=   78 RMS= 0.60889E-02 Markov E=    -122.681192477644     t=     4286.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71955 E=    -121.937516839908     steps=   69 RMS= 0.58853E-02 Markov E=    -122.681192477644     t=     4286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71956 E=    -122.075115785954     steps=   55 RMS= 0.72732E-02 Markov E=    -122.681192477644     t=     4286.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71957 E=    -122.679667619065     steps=   51 RMS= 0.71952E-02 Markov E=    -122.681192477644     t=     4286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71958 E=    -122.680010537594     steps=   46 RMS= 0.72682E-02 Markov E=    -122.679667619065     t=     4286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71959 E=    -122.680862942594     steps=   58 RMS= 0.62816E-02 Markov E=    -122.680010537594     t=     4286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71960 E=    -121.265462626178     steps=   53 RMS= 0.53493E-02 Markov E=    -122.680862942594     t=     4286.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71961 E=    -121.351120733594     steps=   74 RMS= 0.55642E-02 Markov E=    -122.680862942594     t=     4286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71962 E=    -120.867975458070     steps=   77 RMS= 0.60741E-02 Markov E=    -122.680862942594     t=     4286.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71963 E=    -122.680533912823     steps=   49 RMS= 0.74950E-02 Markov E=    -122.680862942594     t=     4286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71964 E=    -122.681007547355     steps=   56 RMS= 0.51188E-02 Markov E=    -122.680533912823     t=     4286.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71965 E=    -119.058446183478     steps=  114 RMS= 0.55845E-02 Markov E=    -122.681007547355     t=     4286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71966 E=    -121.503287700761     steps=   64 RMS= 0.58619E-02 Markov E=    -122.681007547355     t=     4286.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71967 E=    -122.680792835618     steps=  109 RMS= 0.74364E-02 Markov E=    -122.681007547355     t=     4286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71968 E=    -122.681049430913     steps=   63 RMS= 0.52981E-02 Markov E=    -122.680792835618     t=     4286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71969 E=    -122.680165283771     steps=   55 RMS= 0.75401E-02 Markov E=    -122.681049430913     t=     4286.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71970 E=    -122.680966527110     steps=   57 RMS= 0.57770E-02 Markov E=    -122.680165283771     t=     4286.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71971 E=    -121.878788752280     steps=   85 RMS= 0.77973E-02 Markov E=    -122.680966527110     t=     4286.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71972 E=    -121.798162473531     steps=   64 RMS= 0.64189E-02 Markov E=    -122.680966527110     t=     4286.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71973 E=    -122.149235749466     steps=   93 RMS= 0.58520E-02 Markov E=    -122.680966527110     t=     4287.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71974 E=    -121.730583021205     steps=  115 RMS= 0.70324E-02 Markov E=    -122.680966527110     t=     4287.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71975 E=    -121.959583920183     steps=  133 RMS= 0.63928E-02 Markov E=    -122.680966527110     t=     4287.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71976 E=    -122.680066439093     steps=   53 RMS= 0.79849E-02 Markov E=    -122.680966527110     t=     4287.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71977 E=    -122.681125344936     steps=   49 RMS= 0.61293E-02 Markov E=    -122.680066439093     t=     4287.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71978 E=    -121.349024981103     steps=  115 RMS= 0.64197E-02 Markov E=    -122.681125344936     t=     4287.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71979 E=    -120.836951625490     steps=  136 RMS= 0.78520E-02 Markov E=    -122.681125344936     t=     4287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71980 E=    -121.619987657926     steps=   53 RMS= 0.74332E-02 Markov E=    -122.681125344936     t=     4287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71981 E=    -122.680543003436     steps=   57 RMS= 0.68449E-02 Markov E=    -122.681125344936     t=     4287.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71982 E=    -121.325646133234     steps=   90 RMS= 0.47785E-02 Markov E=    -122.680543003436     t=     4287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71983 E=    -122.680882619286     steps=   54 RMS= 0.63812E-02 Markov E=    -122.680543003436     t=     4287.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71984 E=    -121.393533138081     steps=   84 RMS= 0.76508E-02 Markov E=    -122.680882619286     t=     4287.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71985 E=    -120.334650169802     steps=  112 RMS= 0.61550E-02 Markov E=    -122.680882619286     t=     4287.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71986 E=    -121.286983703117     steps=   78 RMS= 0.70501E-02 Markov E=    -122.680882619286     t=     4287.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71987 E=    -122.155228336486     steps=   91 RMS= 0.72729E-02 Markov E=    -122.680882619286     t=     4287.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71988 E=    -121.825723440457     steps=   64 RMS= 0.79662E-02 Markov E=    -122.680882619286     t=     4287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71989 E=    -122.681006836859     steps=   55 RMS= 0.50286E-02 Markov E=    -122.680882619286     t=     4287.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71990 E=    -122.679048043344     steps=  107 RMS= 0.71628E-02 Markov E=    -122.681006836859     t=     4287.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71991 E=    -122.680792954320     steps=   54 RMS= 0.77381E-02 Markov E=    -122.679048043344     t=     4287.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71992 E=    -122.681131944505     steps=   46 RMS= 0.46782E-02 Markov E=    -122.680792954320     t=     4287.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71993 E=    -121.014045660792     steps=  114 RMS= 0.44492E-02 Markov E=    -122.681131944505     t=     4288.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71994 E=    -121.115612231125     steps=   98 RMS= 0.74230E-02 Markov E=    -122.681131944505     t=     4288.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71995 E=    -122.384674429153     steps=   67 RMS= 0.66303E-02 Markov E=    -122.681131944505     t=     4288.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71996 E=    -121.029220692710     steps=  118 RMS= 0.58116E-02 Markov E=    -122.681131944505     t=     4288.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71997 E=    -122.681003686874     steps=   65 RMS= 0.52222E-02 Markov E=    -122.681131944505     t=     4288.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71998 E=    -122.680204073371     steps=   44 RMS= 0.76121E-02 Markov E=    -122.681003686874     t=     4288.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      71999 E=    -120.926723730316     steps=  124 RMS= 0.78076E-02 Markov E=    -122.680204073371     t=     4288.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72000 E=    -122.681103325871     steps=   64 RMS= 0.56525E-02 Markov E=    -122.680204073371     t=     4288.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72001 E=    -122.029557761878     steps=  109 RMS= 0.63556E-02 Markov E=    -122.681103325871     t=     4288.4
guidesymopt> initial guidesym value for identity orientation=    -19.82264679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14654553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15087142     iterations=    14 aa     -1.17152       -0.883537         2.44944    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14654553     iterations=    16 aa    -0.291435        0.537653E-01    -1.92892    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15087142     iterations=    11 aa    -0.322483         1.06472       -0.933256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91348174     iterations=    25 aa      1.44417         1.77900        0.711450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01001691     iterations=     6 aa     0.268354        0.798969        -2.96427    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12860556     iterations=     4 aa    -0.740531        -1.61549         2.17571    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08161343     iterations=    10 aa    -0.627167         1.66209        0.253953    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92533110     iterations=     8 aa     0.278074         1.41965         1.90927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90060051     iterations=    27 aa     -1.58061       -0.138507        0.857260E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08161343     iterations=    19 aa    -0.960953         1.52433        0.543326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07890909     iterations=     9 aa    -0.915883       -0.670204        -1.33575    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.49886335     iterations=     9 aa     -2.26170         1.20268        -1.26973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14654553     iterations=    14 aa      1.01684        -3.07052       -0.365905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91348174     iterations=     7 aa      2.19474       -0.432433       -0.480203    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.49886335     iterations=    10 aa     0.935972        0.321320       -0.812277    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.49886335     iterations=     9 aa    -0.518923        -2.19442        0.629856    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15690381     iterations=    12 aa     0.269028         2.59563        -1.09823    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.49886335     iterations=    13 aa     0.911860        0.366883       -0.717240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08161343     iterations=    14 aa    -0.715081        -1.28590        -1.14787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83095179     iterations=     7 aa     0.995637         2.61147         1.21927    
guidesymopt> BEST orientation guidesym value     -23.49886335     for aa    -0.5189233134        -2.194422705        0.6298563582     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0295578     RMS=    0.6355585033E-02
guidesymcheck> mean and sd:         0.0981169679        0.2639515813 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        0.9266497399        0.9266497399       -3.1220281230
      11        1.6364903268        1.6364903268       -2.9926784200
guidesymcheck> suggest replacing atom       11 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72002 E=     -122.0298556985 steps=   53 RMS= 0.40426E-02                               t=     4288.4
guidesymcheck> suggest replacing atom        4 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72003 E=     -121.1459848461 steps=   72 RMS= 0.68066E-02                               t=     4288.5
guidesymcheck> mean and sd:         0.1016595525        0.2753015913 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.1106738624        1.1211786969       -3.1486282506
      11        1.6356171859        3.2721075126       -3.1154996459
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72004 E=     -122.0282674364 steps=   48 RMS= 0.73017E-02                               t=     4288.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72005 E=     -121.3387288313 steps=   50 RMS= 0.75355E-02                               t=     4288.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72006 E=    -120.263970093796     steps=  206 RMS= 0.73303E-02 Markov E=    -122.029557761878     t=     4288.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72007 E=    -121.378033834719     steps=   71 RMS= 0.71447E-02 Markov E=    -122.029557761878     t=     4288.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72008 E=    -120.163676061960     steps=  135 RMS= 0.69280E-02 Markov E=    -122.029557761878     t=     4288.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72009 E=    -121.223735004056     steps=   97 RMS= 0.69133E-02 Markov E=    -122.029557761878     t=     4288.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72010 E=    -122.029318082408     steps=   57 RMS= 0.69349E-02 Markov E=    -122.029557761878     t=     4288.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72011 E=    -122.029554600900     steps=   71 RMS= 0.53672E-02 Markov E=    -122.029318082408     t=     4288.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72012 E=    -120.650993265185     steps=  102 RMS= 0.65386E-02 Markov E=    -122.029554600900     t=     4289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72013 E=    -122.029719796273     steps=   65 RMS= 0.53673E-02 Markov E=    -122.029554600900     t=     4289.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72014 E=    -121.259870861853     steps=  110 RMS= 0.52835E-02 Markov E=    -122.029719796273     t=     4289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72015 E=    -120.119709724517     steps=   56 RMS= 0.57571E-02 Markov E=    -122.029719796273     t=     4289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72016 E=    -122.029422564549     steps=   83 RMS= 0.52604E-02 Markov E=    -122.029719796273     t=     4289.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72017 E=    -122.028584754547     steps=   59 RMS= 0.77396E-02 Markov E=    -122.029422564549     t=     4289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72018 E=    -122.029305198650     steps=  113 RMS= 0.75222E-02 Markov E=    -122.028584754547     t=     4289.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72019 E=    -119.513865074758     steps=  197 RMS= 0.74339E-02 Markov E=    -122.029305198650     t=     4289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72020 E=    -118.874254399078     steps=  105 RMS= 0.58164E-02 Markov E=    -122.029305198650     t=     4289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72021 E=    -121.582078766802     steps=   56 RMS= 0.73658E-02 Markov E=    -122.029305198650     t=     4289.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72022 E=    -122.029578328688     steps=   73 RMS= 0.66129E-02 Markov E=    -122.029305198650     t=     4289.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72023 E=    -122.029414536400     steps=  112 RMS= 0.72899E-02 Markov E=    -122.029578328688     t=     4289.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72024 E=    -122.029785989294     steps=  104 RMS= 0.47135E-02 Markov E=    -122.029414536400     t=     4289.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72025 E=    -121.611831343359     steps=   76 RMS= 0.77550E-02 Markov E=    -122.029785989294     t=     4289.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72026 E=    -122.028851181427     steps=   60 RMS= 0.78804E-02 Markov E=    -122.029785989294     t=     4289.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72027 E=    -121.116397292992     steps=  136 RMS= 0.71983E-02 Markov E=    -122.028851181427     t=     4289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72028 E=    -121.635445722019     steps=   94 RMS= 0.63996E-02 Markov E=    -122.028851181427     t=     4289.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72029 E=    -121.218287835327     steps=   84 RMS= 0.66382E-02 Markov E=    -122.028851181427     t=     4289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72030 E=    -121.319240646955     steps=   76 RMS= 0.73013E-02 Markov E=    -122.028851181427     t=     4289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72031 E=    -122.028910918412     steps=   55 RMS= 0.67552E-02 Markov E=    -122.028851181427     t=     4289.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72032 E=    -122.029234017009     steps=   84 RMS= 0.76967E-02 Markov E=    -122.028910918412     t=     4290.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72033 E=    -120.722349316338     steps=   73 RMS= 0.70167E-02 Markov E=    -122.029234017009     t=     4290.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72034 E=    -121.761303766640     steps=   73 RMS= 0.47021E-02 Markov E=    -122.029234017009     t=     4290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72035 E=    -122.029614276229     steps=   53 RMS= 0.63594E-02 Markov E=    -122.029234017009     t=     4290.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72036 E=    -121.559136795417     steps=  102 RMS= 0.58683E-02 Markov E=    -122.029614276229     t=     4290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72037 E=    -122.028912951141     steps=   65 RMS= 0.67688E-02 Markov E=    -122.029614276229     t=     4290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72038 E=    -121.346945486210     steps=   53 RMS= 0.54434E-02 Markov E=    -122.028912951141     t=     4290.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72039 E=    -121.546394465523     steps=   54 RMS= 0.79673E-02 Markov E=    -122.028912951141     t=     4290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72040 E=    -120.967747889758     steps=   74 RMS= 0.79147E-02 Markov E=    -122.028912951141     t=     4290.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72041 E=    -122.010360590256     steps=  108 RMS= 0.74101E-02 Markov E=    -122.028912951141     t=     4290.4
guidesymopt> initial guidesym value for identity orientation=    -19.67843457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09167456    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40627554     iterations=    10 aa    -0.570490       -0.741377        0.478122    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91475732     iterations=     7 aa      1.59065        -2.36531       -0.834474    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10319164     iterations=     7 aa    -0.688880         1.92685        -1.42630    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40627554     iterations=    21 aa     -1.00324        0.627652E-01    -1.32746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91475732     iterations=     7 aa      1.72351        -2.23249       -0.807394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97468352     iterations=    12 aa     0.504304        -1.02064         1.22555    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.14615066     iterations=    19 aa     -2.01137         1.88998        -1.40500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26930913     iterations=    13 aa    -0.243415         1.02341       -0.826691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03349241     iterations=    12 aa     -1.82744       -0.367068        0.991790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10005803     iterations=     9 aa      1.83025       -0.530589        0.925150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06945342     iterations=     9 aa      2.13309        -2.09247        0.596864    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76184492     iterations=     9 aa    -0.746191       -0.662410         1.44900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22525927     iterations=    11 aa     0.144903       -0.894271        -1.06897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94102475     iterations=     8 aa     0.401690        0.677125       -0.553908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40627554     iterations=     5 aa     0.617650        -1.13220         2.55242    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19794622     iterations=    15 aa      1.47012       -0.617658         1.58637    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10285504     iterations=    13 aa    -0.512235        0.538725        0.482156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10285504     iterations=    12 aa    -0.838978        -2.41272       -0.734585    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69473302     iterations=    10 aa      1.45399        -1.03296        -1.40877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04194898     iterations=     8 aa      3.02386       -0.127269        0.346345    
guidesymopt> BEST orientation guidesym value     -23.14615066     for aa     -2.011372462         1.889984025        -1.405004468     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0103606     RMS=    0.7410070843E-02
guidesymcheck> mean and sd:         0.1306981523        0.2753655169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8169459450        1.8169459450       -3.1607623147
guidesymcheck> mean and sd:         0.1185575960        0.2149136480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.2000074221        1.6843258009       -3.5838376869
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72042 E=    -121.183947045586     steps=  117 RMS= 0.59040E-02 Markov E=    -122.010360590256     t=     4290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72043 E=    -121.408474531139     steps=   62 RMS= 0.57290E-02 Markov E=    -122.010360590256     t=     4290.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72044 E=    -120.755277423152     steps=  118 RMS= 0.74269E-02 Markov E=    -122.010360590256     t=     4290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72045 E=    -122.010601750729     steps=   76 RMS= 0.57758E-02 Markov E=    -122.010360590256     t=     4290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72046 E=    -122.010010936824     steps=   56 RMS= 0.71975E-02 Markov E=    -122.010601750729     t=     4290.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72047 E=    -121.169460796300     steps=  103 RMS= 0.57970E-02 Markov E=    -122.010010936824     t=     4290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72048 E=    -122.010581657670     steps=   63 RMS= 0.61759E-02 Markov E=    -122.010010936824     t=     4290.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72049 E=    -120.836875968607     steps=   78 RMS= 0.76983E-02 Markov E=    -122.010581657670     t=     4290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72050 E=    -122.010905657687     steps=   95 RMS= 0.38836E-02 Markov E=    -122.010581657670     t=     4290.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72051 E=    -120.449466662512     steps=   58 RMS= 0.63835E-02 Markov E=    -122.010905657687     t=     4290.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72052 E=    -122.009918355124     steps=   88 RMS= 0.79272E-02 Markov E=    -122.010905657687     t=     4290.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72053 E=    -120.019771528763     steps=  153 RMS= 0.60291E-02 Markov E=    -122.009918355124     t=     4291.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72054 E=    -122.010616643929     steps=   45 RMS= 0.57496E-02 Markov E=    -122.009918355124     t=     4291.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72055 E=    -122.010107733890     steps=   52 RMS= 0.71424E-02 Markov E=    -122.010616643929     t=     4291.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72056 E=    -121.107505782631     steps=   75 RMS= 0.62802E-02 Markov E=    -122.010107733890     t=     4291.1
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72057 E=    -122.073859085493     steps=   69 RMS= 0.60808E-02 Markov E=    -122.010107733890     t=     4291.1
guidesymopt> initial guidesym value for identity orientation=    -19.65573218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99347419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18364429     iterations=    19 aa     -1.19039       -0.794973        -3.12862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90920283     iterations=    14 aa     -1.76648         1.06223       -0.999940    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01569078     iterations=     8 aa     -1.24232        -2.27722       -0.821980    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.41679344     iterations=     8 aa     0.293821E-01     1.04493         1.41964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78687422     iterations=    10 aa      2.37509       -0.120536        0.196771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33512844     iterations=     8 aa    -0.618786       -0.669982        0.314829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81596342     iterations=     7 aa    -0.256987       -0.573646         1.59571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78687422     iterations=     8 aa     0.277137         1.13835        -2.88130    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33512844     iterations=    12 aa     0.632948         2.23801        0.677115    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97119421     iterations=    15 aa    -0.155503E-01    -1.92801       -0.830823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07274824     iterations=    10 aa      2.21113        0.662261        -1.91379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01569078     iterations=    11 aa     0.617098        0.700959        -2.22416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10933809     iterations=     8 aa    -0.153592       -0.224991        0.535692    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10933809     iterations=     8 aa      2.43360         1.53004       -0.547145E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33512844     iterations=    10 aa      2.32468        0.440445E-01   -0.674714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13056272     iterations=     6 aa    -0.683164        -1.73034         2.25034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01569078     iterations=     7 aa     0.378545        0.761311        -1.74076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86605317     iterations=     9 aa    -0.785069         1.51915        0.990687    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95686916     iterations=    12 aa      2.61971        -1.30643        0.291651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81482736     iterations=    15 aa     0.409638         2.09874        -1.15885    
guidesymopt> BEST orientation guidesym value     -23.41679344     for aa     0.2938214390E-01     1.044934017         1.419639043     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0738591     RMS=    0.6080767923E-02
guidesymcheck> mean and sd:         0.1209619775        0.2725602181 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.0318378195        1.0318378195       -3.0532655399
       8        1.1975459784        1.1975459784       -3.4268290601
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72058 E=     -121.1685192284 steps=   56 RMS= 0.76059E-02                               t=     4291.2
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72059 E=     -121.7812203493 steps=   59 RMS= 0.74030E-02                               t=     4291.2
guidesymcheck> mean and sd:         0.1237870671        0.2890204577 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5443226017        2.2454550355       -3.0997320318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72060 E=    -122.198307714920     steps=   93 RMS= 0.67175E-02 Markov E=    -122.073859085493     t=     4291.3
guidesymopt> initial guidesym value for identity orientation=    -19.64918085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95910251    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94801357     iterations=     9 aa    -0.834851        -2.35343       -0.761103    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -19.95910251     iterations=    10 aa     -1.02033         1.54604        -2.84508    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.12690094     iterations=    20 aa      2.06827         1.99425        -1.29211    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79802114     iterations=     7 aa     -1.51333        0.238370        -2.57793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65596541     iterations=    10 aa     0.185828       -0.237712        -1.74682    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05599740     iterations=    12 aa     0.241602         1.25714        -1.71787    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05599740     iterations=    16 aa    -0.408926         1.05733       -0.740741    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.12690094     iterations=     9 aa     -1.44979         1.78331       -0.982269E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.24543289     iterations=    13 aa     -1.00193        0.406936        -1.91624    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06339065     iterations=     8 aa      2.25257       -0.374367        0.827752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19079760     iterations=    11 aa    -0.555761         2.36348       -0.943025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05599740     iterations=    18 aa    -0.656117        0.892878       -0.268040    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79267054     iterations=     8 aa    -0.515586       -0.229477        0.509445E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95785282     iterations=    15 aa      1.38597        -2.48794        0.684986E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94801357     iterations=     9 aa    -0.499866        -2.40106       -0.646366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12690094     iterations=     9 aa    -0.720448       -0.948892        -2.62177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71007195     iterations=    15 aa     0.221634       -0.779504        0.789099    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19079760     iterations=    12 aa     0.198614         2.57878        -1.18864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95785282     iterations=     8 aa    -0.670364        -2.80518       -0.236669    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.24543289     iterations=    15 aa      2.16504        0.660845       -0.388608    
guidesymopt> BEST orientation guidesym value     -20.24543289     for aa      2.165044087        0.6608448189       -0.3886077023     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1983077     RMS=    0.6717515355E-02
guidesymcheck> mean and sd:         0.4779326279        0.3570956287 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        2.1825043356        2.1825043356       -3.8577496750
guidesymcheck> mean and sd:         0.4942369226        0.3321388948 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72061 E=    -121.814164173937     steps=   77 RMS= 0.71122E-02 Markov E=    -122.198307714920     t=     4291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72062 E=    -121.514541677705     steps=   59 RMS= 0.67005E-02 Markov E=    -122.198307714920     t=     4291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72063 E=    -121.069479538441     steps=   59 RMS= 0.67161E-02 Markov E=    -122.198307714920     t=     4291.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72064 E=    -121.345119455794     steps=   62 RMS= 0.64384E-02 Markov E=    -122.198307714920     t=     4291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72065 E=    -122.073042384368     steps=   57 RMS= 0.70847E-02 Markov E=    -122.198307714920     t=     4291.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72066 E=    -120.782963025784     steps=  135 RMS= 0.71192E-02 Markov E=    -122.198307714920     t=     4291.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72067 E=    -121.770916711336     steps=   68 RMS= 0.51382E-02 Markov E=    -122.198307714920     t=     4291.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72068 E=    -119.029574153935     steps=   79 RMS= 0.78316E-02 Markov E=    -122.198307714920     t=     4291.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72069 E=    -122.198231870849     steps=   85 RMS= 0.65116E-02 Markov E=    -122.198307714920     t=     4291.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72070 E=    -122.197988643003     steps=   59 RMS= 0.54522E-02 Markov E=    -122.198231870849     t=     4291.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72071 E=    -120.624312006578     steps=   77 RMS= 0.70991E-02 Markov E=    -122.197988643003     t=     4291.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72072 E=    -120.443152865350     steps=   64 RMS= 0.52943E-02 Markov E=    -122.197988643003     t=     4291.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72073 E=    -122.073805052413     steps=   72 RMS= 0.62250E-02 Markov E=    -122.197988643003     t=     4291.9
guidesymopt> initial guidesym value for identity orientation=    -19.65278442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.75472903    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.78559950     iterations=    18 aa     -1.62802         1.79716         2.07007    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.01192574     iterations=    17 aa     -1.44108        -1.25770         1.10787    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.27103933     iterations=     8 aa     -2.11618         1.65542        -1.34190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01192574     iterations=    13 aa    -0.857271         1.86149        -1.47648    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89634898     iterations=     7 aa    -0.567296E-01    0.336065       -0.178155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17800639     iterations=    11 aa    -0.398367         1.05972       -0.719364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17800639     iterations=     9 aa     -1.86212        -1.88375        -1.63134    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.27103933     iterations=    16 aa     -2.28126       -0.270734       -0.688707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37989918     iterations=    10 aa      2.30260        -1.10480        -1.11525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17800639     iterations=    13 aa      2.21982        0.848154         1.35038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85784742     iterations=    10 aa      1.11773        0.587663        0.559356    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.27103933     iterations=     8 aa    -0.657566        -2.17017        0.572943    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.27103933     iterations=    21 aa      2.00635        -1.99836         1.43040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86493153     iterations=    14 aa     -1.79053         2.64156       -0.798617    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.27103933     iterations=     7 aa     0.451206        0.837687        0.598654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37989918     iterations=    10 aa      1.60456         1.57764        0.803206E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37989918     iterations=     9 aa      1.64421         1.53524        0.525780E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.27103933     iterations=    17 aa     0.970496E-01     1.01214         1.32969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85529181     iterations=     9 aa    -0.363474E-01   -0.664485         2.28283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98512174     iterations=     6 aa     -1.42837       -0.409848        0.868671    
guidesymopt> BEST orientation guidesym value     -22.27103933     for aa      2.006349901        -1.998362964         1.430396852     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.0738051     RMS=    0.6224968201E-02
guidesymcheck> mean and sd:         0.1906183064        0.2897688789 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7881218490        1.7881218490       -3.0937246657
guidesymcheck> mean and sd:         0.1889010769        0.2761086371 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.0175717856        1.9720602222       -3.6732228471
      58        1.0547283450        1.2024100020       -3.6575162551
      55        1.5292010105        3.3173228595       -3.0937246657
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72074 E=     -120.2517982281 steps=   82 RMS= 0.67169E-02                               t=     4292.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72075 E=     -121.2717309922 steps=   54 RMS= 0.69348E-02                               t=     4292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72076 E=    -120.893104259622     steps=   95 RMS= 0.63348E-02 Markov E=    -122.073805052413     t=     4292.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72077 E=    -121.331471604080     steps=   81 RMS= 0.65905E-02 Markov E=    -122.073805052413     t=     4292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72078 E=    -121.723175216087     steps=   89 RMS= 0.68962E-02 Markov E=    -122.073805052413     t=     4292.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72079 E=    -121.516451407032     steps=   54 RMS= 0.55864E-02 Markov E=    -122.073805052413     t=     4292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72080 E=    -121.452929737994     steps=   64 RMS= 0.76422E-02 Markov E=    -122.073805052413     t=     4292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72081 E=    -122.073569890098     steps=   61 RMS= 0.63615E-02 Markov E=    -122.073805052413     t=     4292.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72082 E=    -120.979402482591     steps=   96 RMS= 0.56423E-02 Markov E=    -122.073569890098     t=     4292.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72083 E=    -122.073623632797     steps=   49 RMS= 0.71242E-02 Markov E=    -122.073569890098     t=     4292.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72084 E=    -119.078553037651     steps=  107 RMS= 0.79886E-02 Markov E=    -122.073623632797     t=     4292.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72085 E=    -121.798041090298     steps=   73 RMS= 0.57814E-02 Markov E=    -122.073623632797     t=     4292.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72086 E=    -122.074289434770     steps=   71 RMS= 0.47535E-02 Markov E=    -122.073623632797     t=     4292.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72087 E=    -121.369331134213     steps=   82 RMS= 0.53252E-02 Markov E=    -122.074289434770     t=     4292.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72088 E=    -120.807547255346     steps=   72 RMS= 0.59980E-02 Markov E=    -122.074289434770     t=     4292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72089 E=    -121.356130095557     steps=   89 RMS= 0.74308E-02 Markov E=    -122.074289434770     t=     4292.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72090 E=    -120.159763621091     steps=  133 RMS= 0.48067E-02 Markov E=    -122.074289434770     t=     4292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72091 E=    -121.763818978717     steps=   62 RMS= 0.59669E-02 Markov E=    -122.074289434770     t=     4292.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72092 E=    -122.015998598047     steps=   93 RMS= 0.45483E-02 Markov E=    -122.074289434770     t=     4292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72093 E=    -121.787705376993     steps=   95 RMS= 0.56554E-02 Markov E=    -122.074289434770     t=     4292.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72094 E=    -121.211810329197     steps=   60 RMS= 0.61034E-02 Markov E=    -122.074289434770     t=     4292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72095 E=    -121.320724145458     steps=   60 RMS= 0.78520E-02 Markov E=    -122.074289434770     t=     4292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72096 E=    -122.074134605788     steps=   49 RMS= 0.45906E-02 Markov E=    -122.074289434770     t=     4292.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72097 E=    -122.197984363377     steps=   56 RMS= 0.67626E-02 Markov E=    -122.074134605788     t=     4293.0
guidesymopt> initial guidesym value for identity orientation=    -19.66808179    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96660471    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23219369     iterations=     8 aa     0.128291        -1.07148        -1.90375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91048731     iterations=    14 aa     0.363086        -1.05791         1.01528    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.42966158     iterations=    11 aa     0.151836        -2.35644        0.921785    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09425811     iterations=    11 aa      1.45738         1.37922        -1.39485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07475315     iterations=    16 aa    -0.635753         2.26346       -0.523539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09921462     iterations=    14 aa    -0.736513         1.34880        -1.39733    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.42966158     iterations=    13 aa     -1.32275         2.79857        -1.50651    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94313452     iterations=    16 aa    -0.301986        0.118307         1.59497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09921462     iterations=     7 aa      1.34060         1.53873         1.48413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78809814     iterations=    16 aa      1.21235        -2.19559       -0.743913    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04237841     iterations=    24 aa      1.04411        0.974696        -2.64149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04237841     iterations=    12 aa     -1.15928       -0.142674         1.84746    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07475315     iterations=    12 aa     -2.37551        0.272635        0.668813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02936332     iterations=     9 aa      1.35013        -1.52584       -0.854565E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.42966158     iterations=     9 aa    -0.257524         1.09705         1.87138    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25240016     iterations=     8 aa    -0.893646        0.892360        -2.63361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09921462     iterations=    10 aa      1.30341         1.59375         1.52187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96841377     iterations=     9 aa     -1.14191       -0.936858         2.28382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87908566     iterations=     6 aa     0.822710E-01     1.22242        0.620424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14882973     iterations=    11 aa      2.71928        -1.25344       -0.347379    
guidesymopt> BEST orientation guidesym value     -23.42966158     for aa    -0.2575240033         1.097049273         1.871381397     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1979844     RMS=    0.6762641874E-02
guidesymcheck> mean and sd:         0.1209585916        0.2839838783 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.1455135634        1.1455135634       -3.1375737975
       8        1.1934461197        1.1934461197       -3.3319321589
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72098 E=     -121.1673147761 steps=   56 RMS= 0.62900E-02                               t=     4293.0
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72099 E=     -122.1984591822 steps=   86 RMS= 0.79311E-02                               t=     4293.1
guidesymcheck> mean and sd:         0.1221711994        0.2940353494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5302482555        2.3363729776       -3.0685559961
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72100 E=    -122.198384936543     steps=   58 RMS= 0.75554E-02 Markov E=    -122.197984363377     t=     4293.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72101 E=    -121.562465145490     steps=   96 RMS= 0.79570E-02 Markov E=    -122.198384936543     t=     4293.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72102 E=    -121.830482347383     steps=   80 RMS= 0.65757E-02 Markov E=    -122.198384936543     t=     4293.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72103 E=    -119.671927737245     steps=   94 RMS= 0.75988E-02 Markov E=    -122.198384936543     t=     4293.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72104 E=    -122.197764169317     steps=   93 RMS= 0.72282E-02 Markov E=    -122.198384936543     t=     4293.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72105 E=    -121.821376477343     steps=   85 RMS= 0.67926E-02 Markov E=    -122.197764169317     t=     4293.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72106 E=    -121.482450073774     steps=   61 RMS= 0.52320E-02 Markov E=    -122.197764169317     t=     4293.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72107 E=    -119.623822398039     steps=  108 RMS= 0.61460E-02 Markov E=    -122.197764169317     t=     4293.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72108 E=    -122.197965473654     steps=   72 RMS= 0.69734E-02 Markov E=    -122.197764169317     t=     4293.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72109 E=    -122.197953969822     steps=   64 RMS= 0.75450E-02 Markov E=    -122.197965473654     t=     4293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72110 E=    -121.215002259337     steps=   81 RMS= 0.74008E-02 Markov E=    -122.197953969822     t=     4293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72111 E=    -122.197236675205     steps=   44 RMS= 0.78720E-02 Markov E=    -122.197953969822     t=     4293.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72112 E=    -122.198167467764     steps=   53 RMS= 0.53204E-02 Markov E=    -122.197236675205     t=     4293.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72113 E=    -120.317827277000     steps=   80 RMS= 0.66244E-02 Markov E=    -122.198167467764     t=     4293.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72114 E=    -122.198428684533     steps=   46 RMS= 0.64604E-02 Markov E=    -122.198167467764     t=     4293.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72115 E=    -122.198299662532     steps=   65 RMS= 0.49048E-02 Markov E=    -122.198428684533     t=     4293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72116 E=    -122.197717288567     steps=   47 RMS= 0.72063E-02 Markov E=    -122.198299662532     t=     4293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72117 E=    -122.198021417665     steps=   57 RMS= 0.71698E-02 Markov E=    -122.197717288567     t=     4293.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72118 E=    -122.198112466692     steps=   62 RMS= 0.66632E-02 Markov E=    -122.198021417665     t=     4293.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72119 E=    -121.486010796808     steps=   85 RMS= 0.66548E-02 Markov E=    -122.198112466692     t=     4293.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72120 E=    -122.198137240372     steps=   95 RMS= 0.57844E-02 Markov E=    -122.198112466692     t=     4294.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72121 E=    -121.320425657054     steps=  160 RMS= 0.75187E-02 Markov E=    -122.198137240372     t=     4294.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72122 E=    -122.198299960291     steps=   46 RMS= 0.79147E-02 Markov E=    -122.198137240372     t=     4294.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72123 E=    -121.116692138735     steps=   80 RMS= 0.61573E-02 Markov E=    -122.198299960291     t=     4294.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72124 E=    -122.213277414783     steps=   99 RMS= 0.78674E-02 Markov E=    -122.198299960291     t=     4294.2
guidesymopt> initial guidesym value for identity orientation=    -19.77670319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50982234    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.33400517     iterations=     7 aa    -0.663057         1.09595         2.45569    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40563958     iterations=     7 aa    -0.334226         1.04412       -0.720040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40719644     iterations=    10 aa    -0.856817E-01   -0.933965        -1.51153    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50982234     iterations=     9 aa     0.972040         1.98982        0.545328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72308816     iterations=     8 aa     0.711097        -1.07549         1.36337    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.33400517     iterations=    13 aa     -2.28308       -0.231920       -0.710443    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40563958     iterations=     7 aa    -0.471846        0.972177       -0.464684    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88506527     iterations=    13 aa     0.154138        -2.45403       -0.439215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99441826     iterations=    14 aa     0.320722         1.54964       -0.411703E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74701927     iterations=     8 aa     -1.02776        -2.59068        0.105844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85298097     iterations=    15 aa    -0.416462        0.706300        0.342090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99441826     iterations=    12 aa      1.93595        0.297473        -1.83159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50982234     iterations=     8 aa      2.19668        0.308741       -0.563517    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40719644     iterations=    13 aa    -0.551691       -0.942670        -2.30663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80984587     iterations=     9 aa    -0.323001        -2.22043         2.31289    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.33400517     iterations=     7 aa     0.941218        -1.14730        -2.90196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94223216     iterations=    14 aa     0.149138        0.241066        -1.99284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99441826     iterations=    14 aa     -1.76260       -0.539195        -1.65850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40719644     iterations=    10 aa     0.117738       -0.883520        -1.09614    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.33400517     iterations=     8 aa     0.898027        -1.25996        -3.00514    
guidesymopt> BEST orientation guidesym value     -22.33400517     for aa    -0.6630565498         1.095954869         2.455692525     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2132774     RMS=    0.7867417700E-02
guidesymcheck> mean and sd:         0.1954058255        0.3452644341 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.5366318761        1.5366318761       -3.1499578786
       8        2.1582745779        2.1582745779       -3.6018543762
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72125 E=     -120.6047146157 steps=   47 RMS= 0.70838E-02                               t=     4294.3
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72126 E=     -121.0612818096 steps=   40 RMS= 0.47266E-02                               t=     4294.3
guidesymcheck> mean and sd:         0.1812124459        0.2721054623 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5535989606        3.7118735385       -3.3444701505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72127 E=    -121.596019556968     steps=  123 RMS= 0.76681E-02 Markov E=    -122.213277414783     t=     4294.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72128 E=    -122.073253150971     steps=   60 RMS= 0.60530E-02 Markov E=    -122.213277414783     t=     4294.4
guidesymopt> initial guidesym value for identity orientation=    -19.73038659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77526622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57665781     iterations=    14 aa    -0.536923E-01   -0.955809        -1.51242    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87559099     iterations=    12 aa    -0.197341       -0.183317       -0.433145E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01578996     iterations=    15 aa     -1.00509        -1.82860         1.51752    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.04984275     iterations=    18 aa    -0.347985         1.10030         2.05984    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.04984275     iterations=    14 aa     -2.34820        0.737518        -1.08265    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.04984275     iterations=     7 aa     0.954417        0.218791       -0.962740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57665781     iterations=    10 aa     0.985277        0.743185         2.67183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94985985     iterations=    16 aa      1.58656         1.22321         1.34138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57665781     iterations=    15 aa     0.801497       -0.366934        0.722739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77526622     iterations=    14 aa    -0.922756       -0.330901       -0.606736    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54684769     iterations=     7 aa    -0.440078        0.305560       -0.725135    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77526622     iterations=    13 aa     -1.06049        0.550730        -2.08821    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.04984275     iterations=    15 aa    -0.572179        -2.20411        0.622600    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57665781     iterations=    16 aa     -2.38876        0.212304        0.731565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77526622     iterations=    15 aa     -1.07119        0.304018        -1.73240    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.04984275     iterations=    12 aa     -1.14925        0.991585         2.97664    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80465110     iterations=     8 aa      3.08035        0.267623        0.110363    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19139212     iterations=     7 aa     -1.79516       -0.600120        -1.99582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57665781     iterations=    11 aa     -1.83643         1.36394        0.184403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19139212     iterations=     8 aa     -1.81309        0.755337         1.61740    
guidesymopt> BEST orientation guidesym value     -22.04984275     for aa    -0.5721788116        -2.204113326        0.6226001036     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0732532     RMS=    0.6053008781E-02
guidesymcheck> mean and sd:         0.2244424552        0.2640357500 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.0277194374        1.0277194374       -3.6226172823
      54        1.1016570975        1.1016570975       -3.6503336039
guidesymcheck> suggest replacing atom       54 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72129 E=     -121.7171809470 steps=  106 RMS= 0.62872E-02                               t=     4294.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72130 E=     -120.8775882831 steps=   54 RMS= 0.55021E-02                               t=     4294.5
guidesymcheck> mean and sd:         0.2455067460        0.3385109251 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9278031243        2.6261843083       -3.1250928266
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72131 E=    -121.258978382721     steps=  171 RMS= 0.77606E-02 Markov E=    -122.073253150971     t=     4294.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72132 E=    -122.072903691915     steps=   81 RMS= 0.54765E-02 Markov E=    -122.073253150971     t=     4294.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72133 E=    -119.237746235502     steps=  172 RMS= 0.70866E-02 Markov E=    -122.072903691915     t=     4294.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72134 E=    -122.073435665980     steps=   61 RMS= 0.59262E-02 Markov E=    -122.072903691915     t=     4294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72135 E=    -121.443258328735     steps=   65 RMS= 0.73749E-02 Markov E=    -122.073435665980     t=     4294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72136 E=    -122.073181716864     steps=   50 RMS= 0.69320E-02 Markov E=    -122.073435665980     t=     4294.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72137 E=    -122.073276633975     steps=   67 RMS= 0.55004E-02 Markov E=    -122.073181716864     t=     4294.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72138 E=    -121.553960463437     steps=  117 RMS= 0.76614E-02 Markov E=    -122.073276633975     t=     4295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72139 E=    -120.278611007955     steps=   64 RMS= 0.68069E-02 Markov E=    -122.073276633975     t=     4295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72140 E=    -121.843052424836     steps=   90 RMS= 0.78820E-02 Markov E=    -122.073276633975     t=     4295.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72141 E=    -119.554212718496     steps=  145 RMS= 0.75010E-02 Markov E=    -122.073276633975     t=     4295.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72142 E=    -121.967202661404     steps=   55 RMS= 0.79559E-02 Markov E=    -122.073276633975     t=     4295.1
guidesymopt> initial guidesym value for identity orientation=    -19.67396464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41626914    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43871738     iterations=    15 aa      2.58438         1.56392        -1.34646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.78839272     iterations=    12 aa    -0.230447        -2.30625        0.759726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69623786     iterations=    12 aa      1.95749         1.24802       -0.782809    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.78839272     iterations=     8 aa     -2.31549         1.03556        -1.19054    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.78839272     iterations=    12 aa     -2.04996         1.82129        -1.38370    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00351345     iterations=    13 aa     0.576899         2.40357         2.05132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63379225     iterations=    10 aa     0.200227         2.31964        0.890882    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.78839272     iterations=    11 aa     -2.32570        0.981025        -1.17424    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96205973     iterations=    11 aa      2.02073         2.05171        0.420841E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79797187     iterations=     8 aa    -0.747835        -1.31202        -2.02987    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.78839272     iterations=     7 aa     -1.87818        -1.17277       -0.232025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79609957     iterations=    18 aa     0.121797        0.935593E-01    -2.56087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60570563     iterations=    14 aa    -0.756864        0.665195        -1.27721    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.78839272     iterations=    17 aa     -1.17743        -1.87958        0.271675    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43871738     iterations=     9 aa     0.143230E-01     2.41303       -0.749271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63379225     iterations=    23 aa      1.29439        -1.05631         3.10511    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41626914     iterations=     7 aa     -2.04039        -1.79678        -1.57054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41626914     iterations=    12 aa     -1.59682        -2.01916        -1.46265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63379225     iterations=     7 aa    -0.549061       -0.814143        0.567763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41626914     iterations=     8 aa     -1.09282        0.231391         1.15785    
guidesymopt> BEST orientation guidesym value     -22.78839272     for aa    -0.2304473771        -2.306245066        0.7597261022     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9672027     RMS=    0.7955918120E-02
guidesymcheck> mean and sd:         0.1497542883        0.2252714108 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        0.8740430704        0.8740430704       -3.8970501605
      29        0.9596795480        0.9596795480       -3.4894128300
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72143 E=     -122.0436485104 steps=   51 RMS= 0.74384E-02                               t=     4295.2
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72144 E=     -120.0713942964 steps=   51 RMS= 0.62114E-02                               t=     4295.2
guidesymcheck> mean and sd:         0.1528736065        0.2347639036 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        0.8740430704        1.4789762794       -2.8320072167
      58        1.0067497657        1.0966433869       -3.3416448294
guidesymcheck> suggest replacing atom       58 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72145 E=     -120.7982377731 steps=   52 RMS= 0.67536E-02                               t=     4295.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72146 E=     -121.3633909025 steps=   57 RMS= 0.54150E-02                               t=     4295.3
guidesymcheck> new minimum improves the energy from     -121.9672027     to     -122.0436485    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72147 E=    -122.209220392022     steps=   90 RMS= 0.79694E-02 Markov E=    -122.043648510432     t=     4295.3
guidesymopt> initial guidesym value for identity orientation=    -19.57155848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12759070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98569378     iterations=    15 aa     0.711443         2.39742        0.928439    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35395041     iterations=    21 aa      1.30646         1.74306        0.291483    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35395041     iterations=    15 aa     -1.06884        0.609654        -2.14859    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.35395041     iterations=    12 aa     -2.77548         1.49816         1.54399    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35395041     iterations=    15 aa     0.799124         2.07979        0.599860    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.10829799     iterations=     9 aa    -0.750292        -2.09907        0.512951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98257366     iterations=    25 aa     0.622331E-01   -0.385423         1.99018    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20256099     iterations=     7 aa     -1.64494        -2.03394        -1.45170    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.10829799     iterations=    13 aa     -1.95800         1.96745        -1.44498    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77175237     iterations=    16 aa      1.03361         1.58695         1.57727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20256099     iterations=    14 aa     0.272923        -2.18833       -0.712617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12759070     iterations=    16 aa    -0.692610         2.21206       -0.465744    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.10829799     iterations=    14 aa     0.500612        -2.36789         1.06667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73994376     iterations=     6 aa     0.345996        -2.87832        0.766792E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35395041     iterations=    10 aa     -1.08618        0.302166        -1.71711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12759070     iterations=    17 aa     -1.19893       -0.818352        -3.09538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73994376     iterations=     7 aa     0.366386       -0.108359E-02    -2.93637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20256099     iterations=    16 aa    -0.645556E-01    -2.25442       -0.877875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99506830     iterations=     6 aa      1.76694        0.545892        0.809219    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.10829799     iterations=    16 aa     -2.05790       -0.821883       -0.438318    
guidesymopt> BEST orientation guidesym value     -23.10829799     for aa     -1.957996202         1.967452036        -1.444980967     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.2092204     RMS=    0.7969409471E-02
guidesymcheck> mean and sd:         0.1848062143        0.4053007575 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.4671184172        1.4671184172       -3.2937900669
      60        1.6317766199        1.6317766199       -3.2597836952
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72148 E=     -122.5194423143 steps=   92 RMS= 0.63820E-02                               t=     4295.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72149 E=     -121.2219312258 steps=   79 RMS= 0.73026E-02                               t=     4295.5
guidesymcheck> mean and sd:         0.1922385722        0.4224910588 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.5731896020        1.6746455925       -2.9807468404
      60        1.5976629219        3.2294395418       -3.4758720758
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72150 E=     -122.5195490280 steps=   57 RMS= 0.74413E-02                               t=     4295.5
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72151 E=     -121.3058083552 steps=   47 RMS= 0.75194E-02                               t=     4295.5
guidesymcheck> new minimum improves the energy from     -122.2092204     to     -122.5194423    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72152 E=    -122.519253048435     steps=   71 RMS= 0.78314E-02 Markov E=    -122.519442314341     t=     4295.6
guidesymopt> initial guidesym value for identity orientation=    -19.68469024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29711696    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29711696     iterations=    19 aa     -1.52514         1.67206       -0.125311E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19184616     iterations=    16 aa    -0.909961         1.12665        -2.78778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92337848     iterations=    12 aa    -0.228660       -0.223126        0.258150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78792993     iterations=    13 aa     0.813854         1.27896       -0.785849    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.06077362     iterations=    10 aa     -2.19494         1.47068        -1.34014    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09121714     iterations=     8 aa    -0.954610        0.262619        -1.48314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27970040     iterations=     7 aa    -0.972312        0.413182        0.865867    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.06077362     iterations=    22 aa     0.150064        -2.34939        0.914603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27970040     iterations=    13 aa      1.50496        -1.49852        0.112341    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19184616     iterations=    12 aa     0.629594         2.17925        0.675260    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52880467     iterations=    10 aa     -1.75535       -0.846159         1.33872    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09121714     iterations=    27 aa      2.30298        0.716649E-01   -0.529830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68407967     iterations=     8 aa      1.38941         1.09679         1.07008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.69523117     iterations=    10 aa      3.06941       -0.202036        -1.71919    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81652524     iterations=    12 aa     -2.94287         1.09508       -0.185114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67725460     iterations=    13 aa    -0.279211        -1.21028        0.790074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92337848     iterations=    17 aa     -3.35876       -0.639161        0.241353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60879388     iterations=    10 aa    -0.535042        0.241558        0.961311    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.06077362     iterations=    13 aa     -2.16866         1.54413        -1.35741    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62471861     iterations=     9 aa      1.52829        -1.05912        -1.32755    
guidesymopt> BEST orientation guidesym value     -24.06077362     for aa     -2.168655990         1.544132911        -1.357414454     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.5192530     RMS=    0.7831393582E-02
guidesymcheck> mean and sd:         0.0664092921        0.2805089411 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.2078960038        1.2078960038       -3.4739203716
      58        1.2809938744        1.2809938744       -3.6947424631
      60        1.4876957486        1.4876957486       -2.0023899096
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72153 E=     -121.8575430702 steps=   59 RMS= 0.69184E-02                               t=     4295.7
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72154 E=     -121.3206899871 steps=   45 RMS= 0.62018E-02                               t=     4295.7
guidesymcheck> mean and sd:         0.0638160850        0.2682310586 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       8        1.1955019372        1.1986790944       -3.6423860352
      58        1.2309258547        2.5119197291       -3.5266449109
      60        1.3841925806        2.8718883293       -1.9884608817
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72155 E=     -121.6682937889 steps=   60 RMS= 0.79394E-02                               t=     4295.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72156 E=     -121.3207372697 steps=   42 RMS= 0.56042E-02                               t=     4295.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72157 E=    -122.519392973319     steps=   54 RMS= 0.71882E-02 Markov E=    -122.519253048435     t=     4295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72158 E=    -122.519664497996     steps=   48 RMS= 0.78203E-02 Markov E=    -122.519392973319     t=     4295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72159 E=    -122.101653375541     steps=   59 RMS= 0.76851E-02 Markov E=    -122.519664497996     t=     4295.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72160 E=    -121.152654583164     steps=   66 RMS= 0.71529E-02 Markov E=    -122.519664497996     t=     4295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72161 E=    -121.879103048752     steps=   81 RMS= 0.69454E-02 Markov E=    -122.519664497996     t=     4295.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72162 E=    -121.667290187728     steps=   82 RMS= 0.76178E-02 Markov E=    -122.519664497996     t=     4296.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72163 E=    -122.385626654661     steps=   60 RMS= 0.56802E-02 Markov E=    -122.519664497996     t=     4296.0
guidesymopt> initial guidesym value for identity orientation=    -19.66658851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92523483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81876267     iterations=     9 aa      2.83114        0.188040       -0.221312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61172975     iterations=     7 aa     -1.70403        -1.23614        -1.32686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77588254     iterations=    15 aa    -0.535617         1.19866        -2.99207    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.81190612     iterations=    12 aa     0.301091        0.944747        0.892367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77588254     iterations=    16 aa      1.19734         2.06101        0.550337    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95023231     iterations=     9 aa    -0.832682E-01     2.25894       -0.811570    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.81190612     iterations=    21 aa     -1.98249       -0.974753       -0.360413    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83862845     iterations=    11 aa    -0.837811         1.18340        -1.04776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71786691     iterations=    11 aa    -0.211160E-01    0.974349E-01     1.41241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58635212     iterations=     9 aa     -1.31187       -0.391850       -0.688435E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71786691     iterations=    10 aa     0.434298E-01    0.806577E-01   -0.121926E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63255488     iterations=    14 aa     -1.94763        -2.09634       -0.633969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77588254     iterations=    10 aa    -0.863144        0.404928E-01    -1.00774    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83074064     iterations=     8 aa      2.64232        0.996342         1.14014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93023651     iterations=    11 aa    -0.964865       -0.106854        -1.37202    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70631740     iterations=    12 aa    -0.166501        -2.21832        -2.35667    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.81190612     iterations=    14 aa     -2.29113         1.10666        -1.24065    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.45709084     iterations=     8 aa      1.46561        0.788877         2.09902    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92523483     iterations=    23 aa    -0.476440         2.28193       -0.554874    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74775183     iterations=    15 aa     0.497628        -1.21087        0.380392    
guidesymopt> BEST orientation guidesym value     -23.81190612     for aa     -2.291125680         1.106656509        -1.240652068     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3856267     RMS=    0.5680161705E-02
guidesymcheck> mean and sd:         0.0599590121        0.2078832659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.5284584302        1.5284584302       -2.4616468230
guidesymcheck> mean and sd:         0.0594480542        0.2042822004 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4957571251        3.0242155553       -2.4616468230
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72164 E=    -122.384774099828     steps=   54 RMS= 0.75776E-02 Markov E=    -122.385626654661     t=     4296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72165 E=    -122.385701267412     steps=   77 RMS= 0.53774E-02 Markov E=    -122.384774099828     t=     4296.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72166 E=    -121.908355117780     steps=  104 RMS= 0.59657E-02 Markov E=    -122.385701267412     t=     4296.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72167 E=    -120.970611385228     steps=   74 RMS= 0.77211E-02 Markov E=    -122.385701267412     t=     4296.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72168 E=    -120.162424701823     steps=  111 RMS= 0.64348E-02 Markov E=    -122.385701267412     t=     4296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72169 E=    -121.708724618326     steps=   86 RMS= 0.44279E-02 Markov E=    -122.385701267412     t=     4296.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72170 E=    -122.370343085513     steps=   52 RMS= 0.37797E-02 Markov E=    -122.385701267412     t=     4296.4
guidesymopt> initial guidesym value for identity orientation=    -19.64499321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20860278    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86844528     iterations=     9 aa     0.914357        -1.05151        -1.27263    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.25741525     iterations=    18 aa    -0.148268         1.08788         1.68842    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78667528     iterations=     7 aa    -0.252320        0.365862        -2.96371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13994626     iterations=    12 aa     -2.45011       -0.662344E-01    0.826975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13994626     iterations=    32 aa    -0.215230       -0.966805        -1.81284    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72308444     iterations=     6 aa      1.76472        0.145132E-01     2.27764    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20298764     iterations=    12 aa    -0.881301       -0.369271       -0.799753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78667528     iterations=     9 aa      2.67834        0.970127       -0.775544E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20298764     iterations=    11 aa      1.73030        -2.44043        -1.46326    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.25741525     iterations=    11 aa     0.172531         1.00263         1.13662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82395628     iterations=     8 aa    -0.508490        -1.51695       -0.236589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98182688     iterations=    16 aa      1.83637        0.269605        0.718226    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.25741525     iterations=     7 aa    -0.367774E-01     1.06620         1.50752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98182688     iterations=     7 aa    -0.212631        -2.22004        -1.71337    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.25741525     iterations=     6 aa      1.04206        0.490332E-01    -1.34685    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20298764     iterations=    14 aa    -0.265994       -0.921851        0.853072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98182688     iterations=    15 aa      1.13727         2.02398         1.82788    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.25741525     iterations=    10 aa     -2.35755        0.320381       -0.980272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82395628     iterations=    10 aa      2.07137       -0.843182E-01    -2.10554    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58910026     iterations=     9 aa     0.195643        0.951304         2.15047    
guidesymopt> BEST orientation guidesym value     -23.25741525     for aa      1.042060515        0.4903319245E-01    -1.346846304     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3703431     RMS=    0.3779686011E-02
guidesymcheck> mean and sd:         0.1617377133        0.4141733803 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.4086385972        1.4086385972       -2.5143069427
      55        1.5596942014        1.5596942014       -2.9130760584
      11        2.1313058959        2.1313058959       -3.2199010100
guidesymcheck> suggest replacing atom       11 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72171 E=     -121.8396862326 steps=   53 RMS= 0.64173E-02                               t=     4296.4
guidesymcheck> suggest replacing atom        8 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72172 E=     -121.8267319580 steps=   65 RMS= 0.72153E-02                               t=     4296.5
guidesymcheck> mean and sd:         0.1689091765        0.4301442096 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       8        1.5014503184        2.9100889156       -3.0209020295
      55        1.5937350018        3.1534292032       -2.9138621531
      11        2.1577021244        4.2890080203       -3.0715418032
guidesymcheck> suggest replacing atom       11 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72173 E=     -121.8731388572 steps=   37 RMS= 0.73678E-02                               t=     4296.5
guidesymcheck> suggest replacing atom        8 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72174 E=     -122.1224646156 steps=   51 RMS= 0.63352E-02                               t=     4296.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72175 E=    -122.313971774517     steps=   95 RMS= 0.67691E-02 Markov E=    -122.370343085513     t=     4296.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72176 E=    -122.402664439865     steps=   64 RMS= 0.61608E-02 Markov E=    -122.370343085513     t=     4296.6
guidesymopt> initial guidesym value for identity orientation=    -19.60800169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24405812    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.43166318     iterations=    12 aa     -2.23229       -0.395206       -0.664223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.61869740     iterations=     9 aa     0.854869        -2.74743        0.902857E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88344188     iterations=    12 aa    -0.135441         1.63197        -1.85842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17006483     iterations=    10 aa     -1.14387       -0.763771E-01     1.60762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98067391     iterations=    10 aa     -2.17912        0.441879        0.704289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24405812     iterations=    10 aa     0.606435         2.13272        0.710145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90588905     iterations=    31 aa     -1.16489       -0.469570        -2.97437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17006483     iterations=     8 aa    -0.973794        0.377646        0.824976    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.43166318     iterations=    18 aa      1.00034        0.168444        -1.11867    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.43166318     iterations=    16 aa      2.05397        -1.93478         1.46220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90905510     iterations=    10 aa    -0.858703        0.206128         1.67625    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57778121     iterations=     8 aa      1.79239       -0.526079E-01   -0.565815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57900992     iterations=     8 aa    -0.401807E-01     1.06245         2.58282    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.43166318     iterations=    13 aa      1.19486        -2.28089         1.27840    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90905510     iterations=     9 aa      1.63376        -1.73817        0.295161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24405812     iterations=     8 aa      1.94994        0.890484       -0.292954    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90588905     iterations=    11 aa     0.843872       -0.282464         1.53874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03153783     iterations=    15 aa     -1.00424       -0.880276        -2.94487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24405812     iterations=    25 aa    -0.951347       -0.383630       -0.536845    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71112198     iterations=     8 aa    -0.702490        -1.75889         1.95878    
guidesymopt> BEST orientation guidesym value     -23.43166318     for aa     -2.232290602       -0.3952059749       -0.6642228351     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4026644     RMS=    0.6160793807E-02
guidesymcheck> mean and sd:         0.1319316846        0.3577534539 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.5537548131        1.5537548131       -2.4320679121
      55        1.5994297693        1.5994297693       -2.9245563252
guidesymcheck> suggest replacing atom       55 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72177 E=     -121.6988454046 steps=   32 RMS= 0.66847E-02                               t=     4296.6
guidesymcheck> suggest replacing atom        8 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72178 E=     -122.0822745693 steps=   53 RMS= 0.42139E-02                               t=     4296.7
guidesymcheck> mean and sd:         0.1265635086        0.3464246209 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.4585753270        3.0123301402       -2.9624868309
      11        1.6944396703        1.7787441171       -2.7570228344
guidesymcheck> suggest replacing atom       11 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72179 E=     -121.8397262301 steps=   48 RMS= 0.61380E-02                               t=     4296.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72180 E=     -122.2493070097 steps=   51 RMS= 0.76687E-02                               t=     4296.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72181 E=    -121.381554132223     steps=   75 RMS= 0.62825E-02 Markov E=    -122.402664439865     t=     4296.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72182 E=    -122.381624051825     steps=   69 RMS= 0.75359E-02 Markov E=    -122.402664439865     t=     4296.8
guidesymopt> initial guidesym value for identity orientation=    -19.64384564    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.73070195    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71909427     iterations=    12 aa     0.536014E-01    0.808136E-01    0.171608    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66215687     iterations=     9 aa      1.00501        -1.38252         1.07716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89114155     iterations=    24 aa    -0.741253       -0.298625       -0.244552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71909427     iterations=    14 aa    -0.861847E-01    0.103861         2.72550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61268162     iterations=    12 aa    -0.877999         1.05338         1.06693    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96026398     iterations=     9 aa     0.807063         2.02562        0.576747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71909427     iterations=    13 aa     -1.36502        -2.72375        0.303401E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.73070195     iterations=    15 aa     -1.01295         3.05496        -1.49765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.60555298     iterations=     8 aa     -1.76452        0.474793E-03     1.46176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.73070195     iterations=    28 aa     -1.03570         1.02526         2.81130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60276165     iterations=     8 aa    -0.689125       -0.167925         2.73558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09277113     iterations=    13 aa    -0.586026E-01   -0.937406         1.25199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71909427     iterations=     9 aa     0.194399         3.21379       -0.895327E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80531770     iterations=     9 aa    -0.515862         1.85532        -1.87733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76280761     iterations=    16 aa      2.50410         1.36325        -1.21364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76280761     iterations=    10 aa     -2.43538        0.596681        0.828410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96026398     iterations=     9 aa      1.19026         1.78179        0.335318    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.73070195     iterations=    28 aa     -2.35588        0.610949        -1.08159    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99538972     iterations=    14 aa     0.735790       -0.683373        0.100455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02953513     iterations=     9 aa     0.460446         1.16669        -2.09923    
guidesymopt> BEST orientation guidesym value     -23.73070195     for aa     -1.035701073         1.025264099         2.811300533     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3816241     RMS=    0.7535894984E-02
guidesymcheck> mean and sd:         0.0897223209        0.2946080114 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.4880241902        1.4880241902       -2.4593456907
      11        1.6731638741        1.6731638741       -2.8757535790
guidesymcheck> suggest replacing atom       11 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72183 E=     -121.8386291525 steps=   49 RMS= 0.71093E-02                               t=     4296.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72184 E=     -122.0818186007 steps=   48 RMS= 0.76091E-02                               t=     4296.9
guidesymcheck> mean and sd:         0.0944553064        0.3076226586 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.5352699795        3.0232941697       -2.9545260338
      55        1.6648105933        1.7317181832       -2.6297826624
guidesymcheck> suggest replacing atom       55 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72185 E=     -121.6985394144 steps=   34 RMS= 0.67821E-02                               t=     4296.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72186 E=     -122.0820899392 steps=   52 RMS= 0.53453E-02                               t=     4296.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72187 E=    -122.400471256401     steps=   68 RMS= 0.39767E-02 Markov E=    -122.381624051825     t=     4297.0
guidesymopt> initial guidesym value for identity orientation=    -19.81032209    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34139869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88716177     iterations=    15 aa     0.398616         3.10879        0.126940    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88217009     iterations=    15 aa     0.365935        -2.85619        0.966177E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70076851     iterations=    11 aa     -1.38864        0.822087E-01   -0.676848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23381518     iterations=    11 aa    -0.235938E-02    -1.11572         1.60377    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20689138     iterations=    10 aa     -1.24210       -0.196241         1.58249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20689138     iterations=    10 aa    -0.733030        0.836730       -0.201631    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.85405836     iterations=    23 aa     0.951071        0.312337       -0.882542    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34139869     iterations=    12 aa     0.958212        0.555210         2.41862    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20689138     iterations=    11 aa      1.15089        -1.68913       -0.293905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58641977     iterations=     8 aa     0.971517         1.59987         2.31541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34139869     iterations=    10 aa     0.761938E-01   -0.898443        -1.32070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20689138     iterations=    13 aa      1.27018         1.18108        -2.78703    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.85405836     iterations=    14 aa      1.10702       -0.202884        -1.78212    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.85405836     iterations=    16 aa      1.11514       -0.277091        -1.89210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23381518     iterations=    12 aa      1.09836         1.88850        0.410990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75250644     iterations=    12 aa      1.16274        0.621790E-01    0.713318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20689138     iterations=    13 aa     -1.17246        0.130349         1.11755    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75739590     iterations=     8 aa      1.86233        0.303457        -2.59406    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88716177     iterations=    12 aa      1.02338        -2.93421       -0.115925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76633430     iterations=    10 aa      1.02369        0.846732        0.801498    
guidesymopt> BEST orientation guidesym value     -23.85405836     for aa      1.107023863       -0.2028837952        -1.782118258     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4004713     RMS=    0.3976695817E-02
guidesymcheck> mean and sd:         0.0851916292        0.3091931449 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        1.0477547073        1.0477547073       -3.5127924962
      36        1.0977636443        1.0977636443       -3.7098688486
       4        2.0203746011        2.0203746011       -3.1066979892
guidesymcheck> suggest replacing atom        4 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72188 E=     -122.5200414816 steps=   80 RMS= 0.56455E-02                               t=     4297.1
guidesymcheck> suggest replacing atom       58 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72189 E=     -121.5944334687 steps=   45 RMS= 0.72424E-02                               t=     4297.1
guidesymcheck> mean and sd:         0.0854633752        0.3112507957 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.0192491047        2.1170127490       -3.6765037112
      60        1.1210225864        1.1554873366       -3.7612547885
       4        2.0430130035        4.0633876046       -2.9618229997
guidesymcheck> suggest replacing atom        4 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72190 E=     -122.5189274275 steps=   62 RMS= 0.70032E-02                               t=     4297.1
guidesymcheck> suggest replacing atom       36 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72191 E=     -121.1133150704 steps=   47 RMS= 0.64201E-02                               t=     4297.1
guidesymcheck> new minimum improves the energy from     -122.4004713     to     -122.5200415    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72192 E=    -122.519584127125     steps=   73 RMS= 0.65624E-02 Markov E=    -122.520041481579     t=     4297.2
guidesymopt> initial guidesym value for identity orientation=    -19.78617175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.14111552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94658473     iterations=    15 aa    -0.494409        -1.29931       -0.902283    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.14111552     iterations=     8 aa    -0.505489         1.10370         2.19445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22880447     iterations=    15 aa    -0.758131         2.15041       -0.454758    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.14111552     iterations=    15 aa      1.01119        0.143271        -1.18892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08304392     iterations=    10 aa     -1.11539        0.369873E-01     1.47067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08304392     iterations=     8 aa    -0.780263        -2.27161        -1.15116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08304392     iterations=     9 aa    -0.848474        -2.26294        -1.17605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86015509     iterations=    14 aa     0.240233        -1.94137       -0.824942    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86015509     iterations=     8 aa      1.93660         1.53413         1.82075    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.14111552     iterations=     7 aa    -0.607962        -2.16051        0.565995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14886539     iterations=    11 aa      2.32673       -0.436021       -0.948711    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.14111552     iterations=    11 aa      1.09870       -0.619220        -2.34676    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.14111552     iterations=     8 aa    -0.546438         1.10165         2.24771    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62716667     iterations=    18 aa      2.93652       -0.334819        0.504760    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83290843     iterations=    15 aa     0.760536E-01    0.300792E-01    -1.41227    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66526983     iterations=    16 aa     0.170239        0.206309         1.89641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14886539     iterations=    11 aa      2.26762        0.174264       -0.687115    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14886539     iterations=    17 aa    -0.501053       -0.833228        0.608145    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08304392     iterations=     9 aa      2.05295       -0.763348        0.565368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22880447     iterations=    20 aa      3.12105        0.923801        -1.40065    
guidesymopt> BEST orientation guidesym value     -24.14111552     for aa    -0.5054891958         1.103696070         2.194449843     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.5195841     RMS=    0.6562387581E-02
guidesymcheck> mean and sd:         0.0634666890        0.2670101355 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.1341983485        1.1341983485       -2.9375927535
       7        1.2821052668        1.2821052668       -3.0709478437
       4        1.3728869950        1.3728869950       -2.0064740781
guidesymcheck> suggest replacing atom        4 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72193 E=     -122.1833963426 steps=   63 RMS= 0.76791E-02                               t=     4297.3
guidesymcheck> suggest replacing atom       22 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72194 E=     -121.9156655394 steps=   36 RMS= 0.63115E-02                               t=     4297.3
guidesymcheck> mean and sd:         0.0668528593        0.2825290611 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      32        1.2122232858        1.2184648646       -3.1702449308
      22        1.3039601956        2.4381585441       -2.1409291197
       4        1.4897220267        2.8626090217       -2.0348495283
guidesymcheck> suggest replacing atom        4 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72195 E=     -122.5653234262 steps=   87 RMS= 0.67736E-02                               t=     4297.3
guidesymcheck> suggest replacing atom       32 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72196 E=     -121.7847842340 steps=   31 RMS= 0.72534E-02                               t=     4297.3
guidesymcheck> new minimum improves the energy from     -122.5195841     to     -122.5653234    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72197 E=    -121.219274645595     steps=   57 RMS= 0.61453E-02 Markov E=    -122.565323426215     t=     4297.4
guidesymopt> initial guidesym value for identity orientation=    -19.76112439    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.72185934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12969029     iterations=    11 aa     0.817395       -0.383768        0.727036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12969029     iterations=     8 aa      1.03974        0.517577         2.36597    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.72185934     iterations=    20 aa      1.08271       -0.117865        -1.62073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82799793     iterations=     9 aa      1.74094         2.71685       -0.142696E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66431759     iterations=     6 aa     -1.08120        -1.27094        -1.19450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17316196     iterations=    14 aa      1.98522        -1.79044        -1.39502    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.72185934     iterations=     6 aa      1.77866        -2.07187         1.41930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.51779889     iterations=    12 aa      2.71380        0.913853        0.799894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16884390     iterations=    12 aa      1.40716        -1.62539        0.337964E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.72185934     iterations=     7 aa     -1.00151        -1.96344        0.361548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12969029     iterations=    12 aa    -0.713935         2.18682       -0.449114    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.72185934     iterations=    24 aa      1.10350       -0.571419        -2.26832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17316196     iterations=    10 aa     -1.07375        0.147589        -1.52947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17316196     iterations=    18 aa      1.65228         1.40995        0.591896E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.62642386     iterations=     8 aa     -1.76495       -0.877069E-01     2.51645    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82799793     iterations=     7 aa     0.102183        -3.07353        0.855783E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16884390     iterations=    20 aa    -0.871695        -2.25033        -1.13524    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92446776     iterations=    10 aa      1.22784         1.74000         1.65332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.44407783     iterations=    12 aa     -1.81020       -0.790970E-02    0.714691    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.72185934     iterations=    14 aa    -0.369348         1.11333         2.01878    
guidesymopt> BEST orientation guidesym value     -23.72185934     for aa      1.103502454       -0.5714188507        -2.268318066     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.5653234     RMS=    0.6145316613E-02
guidesymcheck> mean and sd:         0.0775741686        0.2475794449 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.0924275185        1.0924275185       -2.2427950148
      60        1.1679716373        1.1679716373       -3.4272226109
      36        1.2500578109        1.2500578109       -3.7564346371
guidesymcheck> suggest replacing atom       36 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72198 E=     -121.1557100026 steps=   36 RMS= 0.68739E-02                               t=     4297.4
guidesymcheck> suggest replacing atom       23 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72199 E=     -122.0699599387 steps=   63 RMS= 0.66726E-02                               t=     4297.5
guidesymcheck> mean and sd:         0.0833938832        0.2735861710 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      60        1.1736677811        2.3416394184       -3.4095549124
      58        1.3482144936        1.3523272823       -3.6367386784
      23        1.3610364238        2.4534639423       -2.8063467380
guidesymcheck> suggest replacing atom       23 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72200 E=     -121.8563943826 steps=   60 RMS= 0.74350E-02                               t=     4297.5
guidesymcheck> suggest replacing atom       60 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72201 E=     -121.2568151084 steps=   48 RMS= 0.79900E-02                               t=     4297.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72202 E=    -121.339485501677     steps=   71 RMS= 0.78840E-02 Markov E=    -122.565323426215     t=     4297.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72203 E=    -122.323568007612     steps=   52 RMS= 0.57926E-02 Markov E=    -122.565323426215     t=     4297.6
guidesymopt> initial guidesym value for identity orientation=    -19.76272586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.53356564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.64990773     iterations=    14 aa    -0.554872         1.95697        -2.50462    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24587008     iterations=    14 aa     -1.14053        -1.01627         2.69799    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24587008     iterations=    11 aa     0.606046         1.16594        -2.18859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26980685     iterations=    16 aa      2.18414        0.364301       -0.599992    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84335586     iterations=    14 aa     -2.32597         2.19968       -0.135881    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33187584     iterations=    11 aa    -0.726691E-01   -0.981622        -1.47662    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01641261     iterations=     5 aa     -1.39618       -0.290254        0.770882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26980685     iterations=    16 aa      1.30693         1.72377        0.267919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24587008     iterations=    13 aa    -0.238710         1.04894       -0.957031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75335422     iterations=     9 aa      1.13525        0.901481        -1.79661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26980685     iterations=    11 aa    -0.960060         1.12780        -2.74160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83864528     iterations=    10 aa     -2.26128       -0.398461        0.712117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84122421     iterations=    15 aa     0.857881         1.27671         1.79544    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26980685     iterations=     9 aa      2.24395       -0.936574        -1.16220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84335586     iterations=     6 aa     0.938152E-01    0.709955E-01    -1.60206    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.53356564     iterations=     8 aa     0.985663        0.201712        -1.05609    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.53356564     iterations=    12 aa      1.00790        0.142916        -1.16727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88244267     iterations=     8 aa    -0.114062E-01     1.65055        0.439182    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87439014     iterations=    10 aa     -2.06665        0.854137         1.13497    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05284915     iterations=     8 aa      2.72444        0.460694         1.00957    
guidesymopt> BEST orientation guidesym value     -23.53356564     for aa     -2.311402987       -0.8005671104E-01   -0.8084304154     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3235680     RMS=    0.5792579939E-02
guidesymcheck> mean and sd:         0.1479460381        0.4362790524 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.5624218231        1.5624218231       -2.2497883184
       8        1.9780479316        1.9780479316       -3.3702734960
      11        2.1190265388        2.1190265388       -3.5345087756
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72204 E=     -121.6800696162 steps=   43 RMS= 0.59273E-02                               t=     4297.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72205 E=     -121.9792883638 steps=   36 RMS= 0.53810E-02                               t=     4297.7
guidesymcheck> mean and sd:         0.1319754098        0.3686599084 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.3143184884        2.5439027379       -3.6200141521
      23        1.4508105677        3.0132323908       -3.3767051788
      55        1.6946563311        1.7446923560       -3.0219219684
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72206 E=     -121.6374290046 steps=   97 RMS= 0.69404E-02                               t=     4297.7
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72207 E=     -120.7560699385 steps=   36 RMS= 0.70698E-02                               t=     4297.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72208 E=    -119.265965401719     steps=  127 RMS= 0.70718E-02 Markov E=    -122.323568007612     t=     4297.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72209 E=    -122.319007475620     steps=   51 RMS= 0.73414E-02 Markov E=    -122.323568007612     t=     4297.8
guidesymopt> initial guidesym value for identity orientation=    -19.67662535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.68371667    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.50498547     iterations=     9 aa     -2.35456        0.660093        -1.09905    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84074155     iterations=     9 aa      1.19794       -0.315728        -1.04010    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00254030     iterations=     9 aa     -1.36822       -0.196821        -1.25175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05216005     iterations=    15 aa     0.869163        0.572106        -2.70688    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.50498547     iterations=     9 aa     0.293435        0.948351        0.907057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87264789     iterations=     7 aa      1.61755         1.65531        -1.16923    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30938779     iterations=    13 aa    -0.791399       -0.942220        -2.59816    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78971742     iterations=     7 aa    -0.730659        0.266413       -0.470592E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87264789     iterations=     8 aa     -2.34395        0.447163         1.29308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75911892     iterations=    11 aa     -1.02085        -1.75505       -0.898477    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.50498547     iterations=    20 aa    -0.126120         1.08294         1.66091    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65267333     iterations=     6 aa     0.215473       -0.181441       -0.204370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26804295     iterations=     9 aa     0.952074E-01    -1.14745         1.76941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84547458     iterations=    10 aa     -1.28454       -0.926217        -1.85839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97378873     iterations=     9 aa     -1.21246        -1.71465         1.38882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01485394     iterations=    10 aa      1.66437        0.947684         1.10799    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75911892     iterations=     8 aa    -0.831496        0.971437        0.955541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65309621     iterations=     7 aa     0.113189        -1.60148       -0.870835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65267333     iterations=     7 aa     0.298863        0.198778         2.34862    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30938779     iterations=    11 aa    -0.293029         2.32701       -0.619943    
guidesymopt> BEST orientation guidesym value     -23.50498547     for aa    -0.1261201395         1.082943809         1.660909542     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3190075     RMS=    0.7341389253E-02
guidesymcheck> mean and sd:         0.1441594899        0.4267238321 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.4543778637        1.4543778637       -2.2416108629
      55        1.8091251598        1.8091251598       -3.1767106026
      11        2.1589057167        2.1589057167       -3.5308716529
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72210 E=     -121.6960772543 steps=   49 RMS= 0.76844E-02                               t=     4297.9
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72211 E=     -122.2020516235 steps=   56 RMS= 0.59217E-02                               t=     4297.9
guidesymcheck> mean and sd:         0.1492663753        0.4443753731 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.5377059269        2.9920837906       -3.4776325479
       8        1.9960853594        2.0291882651       -3.2428339964
      11        2.1359553717        4.2948610884       -3.3676041552
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72212 E=     -121.6795671583 steps=   52 RMS= 0.64725E-02                               t=     4298.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72213 E=     -121.9812687645 steps=   37 RMS= 0.46457E-02                               t=     4298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72214 E=    -121.980583411855     steps=   67 RMS= 0.73820E-02 Markov E=    -122.319007475620     t=     4298.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72215 E=    -120.311855485160     steps=   90 RMS= 0.73806E-02 Markov E=    -122.319007475620     t=     4298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72216 E=    -121.898385107908     steps=  105 RMS= 0.73002E-02 Markov E=    -122.319007475620     t=     4298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72217 E=    -122.321680069791     steps=   47 RMS= 0.78018E-02 Markov E=    -122.319007475620     t=     4298.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72218 E=    -121.766233465336     steps=   76 RMS= 0.68945E-02 Markov E=    -122.321680069791     t=     4298.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72219 E=    -122.324409757423     steps=   63 RMS= 0.74985E-02 Markov E=    -122.321680069791     t=     4298.2
guidesymopt> initial guidesym value for identity orientation=    -19.74002899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82967447    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32734661     iterations=    15 aa      1.01739        0.867838         2.81806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94241587     iterations=     9 aa      2.02128         1.95852        0.611588E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01961516     iterations=    11 aa     -1.37116        0.180426        0.213015    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.52943988     iterations=    21 aa     -2.14282       -0.650268       -0.536597    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24474970     iterations=    14 aa     0.722292E-05     1.12867        -1.36150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88044911     iterations=    14 aa    -0.538697         1.63131        0.907957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01961516     iterations=     6 aa      1.56899       -0.826693       -0.328846    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01961516     iterations=     9 aa      1.57461       -0.814252       -0.317737    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32734661     iterations=     8 aa     0.183464         2.39100       -0.812411    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91361393     iterations=    14 aa    -0.589636E-01     1.87778       -0.236135    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.52943988     iterations=    11 aa     -2.17119         1.51970        -1.34800    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96852352     iterations=    12 aa     -1.48270        0.725008        -2.24739    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75424768     iterations=    16 aa     -1.68937       -0.343648E-01     2.39005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66600867     iterations=     6 aa     0.450460        -2.59488       -0.918174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26699770     iterations=    11 aa    -0.447192       -0.915729        0.785780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91361393     iterations=     9 aa      1.19760       -0.732376         1.39233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75803416     iterations=    23 aa     -1.39515         2.13374        0.506883    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.52943988     iterations=    11 aa     0.301187        0.944091        0.894314    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32734661     iterations=    17 aa      1.05314        0.340337         2.14290    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.52943988     iterations=    12 aa     0.757686        0.584608       -0.219660    
guidesymopt> BEST orientation guidesym value     -23.52943988     for aa     -2.142821699       -0.6502679179       -0.5365974610     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3244098     RMS=    0.7498481403E-02
guidesymcheck> mean and sd:         0.1485550480        0.4373546724 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.5724275950        1.5724275950       -2.2530058145
       8        1.9950758388        1.9950758388       -3.3685988698
      11        2.1172508680        2.1172508680       -3.5384296289
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72220 E=     -121.6802004054 steps=   45 RMS= 0.61883E-02                               t=     4298.3
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72221 E=     -121.9792380713 steps=   35 RMS= 0.62981E-02                               t=     4298.3
guidesymcheck> mean and sd:         0.1320335798        0.3673087000 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.2888302499        2.5067181107       -3.6194922662
      23        1.4622445260        3.0346721210       -3.3754109449
      55        1.6741870258        1.7296713538       -3.0206873032
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72222 E=     -121.5417912443 steps=   93 RMS= 0.61481E-02                               t=     4298.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72223 E=     -120.7574057631 steps=   39 RMS= 0.59488E-02                               t=     4298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72224 E=    -121.080822635256     steps=   83 RMS= 0.64981E-02 Markov E=    -122.324409757423     t=     4298.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72225 E=    -122.323544204891     steps=   57 RMS= 0.79943E-02 Markov E=    -122.324409757423     t=     4298.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72226 E=    -122.319338405176     steps=   69 RMS= 0.79104E-02 Markov E=    -122.323544204891     t=     4298.5
guidesymopt> initial guidesym value for identity orientation=    -19.75182324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32598477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86880793     iterations=     7 aa      2.00969         1.31885        -1.41320    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.54138249     iterations=     8 aa     -2.35521        0.637466        -1.08971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63590703     iterations=    10 aa      1.57868        -1.26094        -1.38961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94853486     iterations=    10 aa      1.13960        -1.23478         2.34193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32598477     iterations=     9 aa     -1.02778       -0.890036        -2.85198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23374779     iterations=     9 aa     -1.08601        0.185279         1.18038    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32598477     iterations=    12 aa    -0.795783E-03   -0.967557        -1.34510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23374779     iterations=     9 aa    -0.726081        -2.26633        -1.17589    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83370745     iterations=    12 aa     0.118222        -1.09653        -1.81164    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.54138249     iterations=    17 aa      1.05680       -0.849011        -2.60031    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.54138249     iterations=    12 aa     0.114775        -2.34785        0.908997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32598477     iterations=    12 aa     0.870187         1.36689         3.26654    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.54138249     iterations=    15 aa     0.540604        0.794843        0.364034    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32598477     iterations=    17 aa     -1.62413        -2.62217         1.40782    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91780970     iterations=    18 aa    -0.957952         1.63675        0.446224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83370745     iterations=     9 aa     0.539822         2.54981        -1.28106    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73683765     iterations=    11 aa      1.44196        0.224107        0.232364    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63590703     iterations=    12 aa    -0.388485        -1.53007         1.62100    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25444833     iterations=    14 aa     0.770603         2.08200        0.597576    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25444833     iterations=    13 aa      1.98564        0.884098       -0.313022    
guidesymopt> BEST orientation guidesym value     -23.54138249     for aa      1.056804492       -0.8490107244        -2.600307491     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3193384     RMS=    0.7910443910E-02
guidesymcheck> mean and sd:         0.1330950650        0.3760576007 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.3110525651        1.3110525651       -3.7214891115
      23        1.4554918043        1.4554918043       -2.2376299613
      55        1.8018669324        1.8018669324       -3.1729041277
guidesymcheck> suggest replacing atom       55 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72227 E=     -121.6365482895 steps=   96 RMS= 0.76304E-02                               t=     4298.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72228 E=     -120.9355817306 steps=   51 RMS= 0.54998E-02                               t=     4298.6
guidesymcheck> mean and sd:         0.1474601547        0.4369078730 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.5415411441        2.9970329484       -1.7674689981
       8        1.9772982410        2.0114927373       -3.3301907806
      11        2.1389039555        3.3375776726       -3.4327838977
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72229 E=     -121.6799583107 steps=   45 RMS= 0.76150E-02                               t=     4298.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72230 E=     -121.9784138125 steps=   32 RMS= 0.62211E-02                               t=     4298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72231 E=    -121.155741016302     steps=   64 RMS= 0.58020E-02 Markov E=    -122.319338405176     t=     4298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72232 E=    -121.557979926928     steps=   64 RMS= 0.64984E-02 Markov E=    -122.319338405176     t=     4298.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72233 E=    -121.491405666912     steps=   74 RMS= 0.68789E-02 Markov E=    -122.319338405176     t=     4298.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72234 E=    -121.659522032200     steps=   87 RMS= 0.62928E-02 Markov E=    -122.319338405176     t=     4298.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72235 E=    -120.823736318437     steps=   93 RMS= 0.73271E-02 Markov E=    -122.319338405176     t=     4298.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72236 E=    -121.588132937229     steps=   77 RMS= 0.69895E-02 Markov E=    -122.319338405176     t=     4298.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72237 E=    -120.400521993829     steps=   78 RMS= 0.79851E-02 Markov E=    -122.319338405176     t=     4299.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72238 E=    -121.827778637599     steps=  118 RMS= 0.79309E-02 Markov E=    -122.319338405176     t=     4299.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72239 E=    -122.323437235605     steps=   54 RMS= 0.64351E-02 Markov E=    -122.319338405176     t=     4299.1
guidesymopt> initial guidesym value for identity orientation=    -19.61085300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37787450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27502293     iterations=    20 aa     -1.02334        0.789396        -2.36829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32241494     iterations=    12 aa     -1.18668       -0.108251         1.63555    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.66421950     iterations=    24 aa      1.07438       -0.105909        -1.60322    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84145653     iterations=    15 aa     -1.80125       -0.759311        0.101868    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90985669     iterations=    10 aa    -0.713135E-01    0.259348       -0.245669    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97098869     iterations=    10 aa      2.60967       -0.279492        0.862291    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02003057     iterations=     7 aa      1.66704       -0.575289       -0.109002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84577082     iterations=     7 aa     -1.16075         1.73676        0.426218    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97098869     iterations=    11 aa     0.108968        0.770385        -1.11386    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.66421950     iterations=     9 aa     0.564497        0.775376        0.301222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02003057     iterations=     5 aa    -0.744760         1.31797        -1.31558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91167815     iterations=    13 aa     0.547794       -0.799121       -0.951355    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91386375     iterations=     9 aa      2.85723       -0.486709       -0.353047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06206079     iterations=    13 aa     0.537175         1.64622         2.19145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77516777     iterations=    14 aa      2.60795       -0.665234E-01   -0.320319    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.66421950     iterations=     8 aa    -0.654990         1.09655         2.39751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27502293     iterations=    13 aa    -0.962680       -0.259357       -0.733007    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32241494     iterations=    12 aa     -1.74756        -1.97963        -1.51412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06206079     iterations=    20 aa     0.687866         1.50431         2.02669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37787450     iterations=     7 aa     0.345179       -0.798600       -0.593560    
guidesymopt> BEST orientation guidesym value     -23.66421950     for aa     0.5644970854        0.7753757667        0.3012216158     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3234372     RMS=    0.6435096636E-02
guidesymcheck> mean and sd:         0.1096999109        0.3810748964 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.4528939859        1.4528939859       -2.2526597764
      55        1.7112364665        1.7112364665       -3.1086445945
      11        2.1687478788        2.1687478788       -3.5340166456
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72240 E=     -121.6960509577 steps=   40 RMS= 0.73818E-02                               t=     4299.1
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72241 E=     -122.1884466671 steps=   50 RMS= 0.67858E-02                               t=     4299.2
guidesymcheck> mean and sd:         0.1151091234        0.4031615442 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.5499404629        3.0028344487       -3.4878164339
       8        2.0336065600        2.0855719838       -3.2292628818
      11        2.0955209070        4.2642687859       -3.3986551590
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72242 E=     -121.6800859140 steps=   44 RMS= 0.57252E-02                               t=     4299.2
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72243 E=     -121.9784735366 steps=   38 RMS= 0.77433E-02                               t=     4299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72244 E=    -122.022608252979     steps=   71 RMS= 0.58993E-02 Markov E=    -122.323437235605     t=     4299.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72245 E=    -122.324332116464     steps=   60 RMS= 0.78289E-02 Markov E=    -122.323437235605     t=     4299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72246 E=    -121.680106549528     steps=   59 RMS= 0.64176E-02 Markov E=    -122.324332116464     t=     4299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72247 E=    -122.324957431079     steps=   58 RMS= 0.61839E-02 Markov E=    -122.324332116464     t=     4299.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72248 E=    -122.325573769150     steps=   83 RMS= 0.50356E-02 Markov E=    -122.324957431079     t=     4299.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72249 E=    -121.706984371627     steps=   99 RMS= 0.77628E-02 Markov E=    -122.325573769150     t=     4299.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72250 E=    -122.320031927530     steps=   59 RMS= 0.73381E-02 Markov E=    -122.325573769150     t=     4299.5
guidesymopt> initial guidesym value for identity orientation=    -19.67578481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31180180    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31180180     iterations=    13 aa     0.921395       -0.176600         1.22474    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31180180     iterations=    11 aa     0.565598       -0.668438       -0.407642E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31180180     iterations=    11 aa     -1.18594       -0.810562        -3.04520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87419836     iterations=    10 aa     -1.21539         1.71345        0.461371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87843601     iterations=    10 aa     -1.91995        0.706783         2.04729    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31180180     iterations=    19 aa     -2.11926        0.915769        0.459166    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.31180180     iterations=     8 aa     -1.74216        -2.49216         1.38359    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.31180180     iterations=    16 aa      2.83977         1.25456        -1.38474    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.49985317     iterations=    13 aa    -0.228472         1.09775         1.82008    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.49985317     iterations=    12 aa     0.508196        0.819247        0.438595    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64951173     iterations=     7 aa     -2.84563        0.447811        0.169709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31180180     iterations=     9 aa    -0.729440         2.18304       -0.421096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40513458     iterations=    21 aa    -0.166668         1.07116        -1.07975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79240094     iterations=    13 aa      1.68669        -2.31708        0.804637E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26948771     iterations=    10 aa     0.932453E-01    -1.14795         1.76653    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.49985317     iterations=     8 aa     0.217531        0.982939         1.05772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97084569     iterations=    11 aa    -0.368405        -2.40475         1.85945    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40513458     iterations=    16 aa     0.717442        -2.03153       -0.484006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87419836     iterations=     6 aa    -0.140503         2.06976       -0.210442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31180180     iterations=    19 aa     -1.04289         2.02715       -0.262851    
guidesymopt> BEST orientation guidesym value     -23.49985317     for aa    -0.2284719955         1.097746226         1.820075134     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -122.3200319     RMS=    0.7338146824E-02
guidesymcheck> mean and sd:         0.1432294847        0.4230260078 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      23        1.4428056169        1.4428056169       -2.2421604924
      55        1.7765058369        1.7765058369       -3.1595990692
      11        2.1470495248        2.1470495248       -3.5310769740
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72251 E=     -121.6959622736 steps=   45 RMS= 0.78266E-02                               t=     4299.5
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72252 E=     -122.2022848408 steps=   53 RMS= 0.58334E-02                               t=     4299.6
guidesymcheck> mean and sd:         0.1488502981        0.4425623980 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.5413222454        2.9841278623       -3.4773485780
       8        1.9836506588        2.0193459389       -3.2442366403
      11        2.1252763427        4.2723258675       -3.3658955486
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72253 E=     -121.6800639342 steps=   52 RMS= 0.60367E-02                               t=     4299.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72254 E=     -121.9811471382 steps=   36 RMS= 0.65203E-02                               t=     4299.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72255 E=    -121.981043805683     steps=   59 RMS= 0.63253E-02 Markov E=    -122.320031927530     t=     4299.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72256 E=    -122.324896809462     steps=   70 RMS= 0.75814E-02 Markov E=    -122.320031927530     t=     4299.7
guidesymopt> initial guidesym value for identity orientation=    -19.74895343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83433477    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.88091982     iterations=    12 aa      1.95552         1.36516        -1.38174    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24984134     iterations=     8 aa    -0.861174        0.581708        0.403175    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88317888     iterations=     9 aa      1.51674        0.900020        -1.13739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91969308     iterations=     9 aa    -0.379941        -1.25699       -0.851401    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32921128     iterations=    20 aa     0.499981       -0.735598       -0.227536    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61945979     iterations=     8 aa    -0.436958         1.30489        0.574813    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.32921128     iterations=    16 aa    -0.421456        -1.00289        -2.05691    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.52832329     iterations=    12 aa    -0.306316         1.10457         1.94027    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95950260     iterations=    17 aa     0.598137         1.83580        0.480837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27386397     iterations=    14 aa    -0.825393       -0.556548       -0.175576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32921128     iterations=    12 aa     -2.43727       -0.836570         1.13358    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.52832329     iterations=    12 aa     0.632205        0.716100        0.133361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94841177     iterations=    10 aa    -0.361097        0.182921        -2.18101    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.52832329     iterations=    15 aa     -2.10503       -0.737860       -0.489360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27386397     iterations=    23 aa    -0.983354         1.07273        -2.67890    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.52832329     iterations=     9 aa     -2.34335        0.133986       -0.897603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32921128     iterations=    22 aa      1.04493        0.239164         1.98592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01457843     iterations=     9 aa      1.64983        0.944745         1.10377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08001169     iterations=    26 aa    -0.820693        0.166990         1.75393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24984134     iterations=    15 aa      2.30324        0.304995         1.06929    
guidesymopt> BEST orientation guidesym value     -23.52832329     for aa    -0.3063164351         1.104568090         1.940265350     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.3248968     RMS=    0.7581428749E-02
guidesymcheck> mean and sd:         0.1317674607        0.3654574006 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      11        1.2386338284        1.2386338284       -3.5406490928
      36        1.2998049009        1.2998049009       -3.7167239818
      23        1.4592380299        1.4592380299       -2.2593961291
      55        1.6345531101        1.6345531101       -3.0705698117
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
guidesymcheck> suggest replacing atom       23 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72257 E=     -121.2569838088 steps=   66 RMS= 0.57008E-02                               t=     4299.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
guidesymcheck> suggest replacing atom       36 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72258 E=     -121.1557721287 steps=   38 RMS= 0.77698E-02                               t=     4299.8
guidesymcheck> mean and sd:         0.1481902243        0.4355662379 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      23        1.5771931133        3.0364311432       -1.8425419303
       8        2.0020688723        2.0691665274       -3.2144021569
      11        2.0839733186        3.3226071470       -2.9460511773
guidesymcheck> suggest replacing atom       11 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72259 E=     -121.6800651464 steps=   43 RMS= 0.59850E-02                               t=     4299.8
guidesymcheck> suggest replacing atom       23 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72260 E=     -121.9792314778 steps=   36 RMS= 0.54043E-02                               t=     4299.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72261 E=    -121.159808044507     steps=   62 RMS= 0.56360E-02 Markov E=    -122.324896809462     t=     4299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72262 E=    -121.614866440684     steps=   83 RMS= 0.62221E-02 Markov E=    -122.324896809462     t=     4299.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72263 E=    -122.324732917758     steps=   54 RMS= 0.75193E-02 Markov E=    -122.324896809462     t=     4300.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72264 E=    -122.519829716697     steps=   67 RMS= 0.59922E-02 Markov E=    -122.324732917758     t=     4300.0
guidesymopt> initial guidesym value for identity orientation=    -19.68496287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20751497    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.06721548     iterations=    11 aa     -2.31403       -0.748170E-01   -0.820434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68562969     iterations=     9 aa    -0.643570E-01    0.314074       -0.721003E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68562969     iterations=    12 aa    -0.147020        0.288092        0.462760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.41898843     iterations=    10 aa      2.20948        -1.45157       -0.184952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20751497     iterations=    12 aa     0.518867       -0.716280       -0.252570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80198270     iterations=     7 aa     -1.18087         1.44163        -1.35186    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80198270     iterations=     9 aa     0.664035         1.66047         1.79469    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71183522     iterations=     8 aa    -0.843554        -1.43003       -0.703711    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20751497     iterations=    15 aa      3.10801        0.949881        -1.37062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20751497     iterations=    12 aa      1.03061        0.521728         2.34294    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.06721548     iterations=    14 aa     -1.06216        -1.93007        0.318762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13997340     iterations=    12 aa      2.14975        0.498127       -0.520981    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.06721548     iterations=    16 aa    -0.521905         1.10526         2.21968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28360091     iterations=    10 aa     -1.70823        -2.02355        -1.45791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13997340     iterations=    12 aa     0.327143        -1.17488         2.08775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13997340     iterations=    16 aa    -0.871749       -0.465613       -0.356414    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20751497     iterations=    13 aa      1.03276        0.460787         2.25708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64678807     iterations=    12 aa    -0.428487        -1.81982       -0.423724    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67084440     iterations=    13 aa     -1.83548       -0.786304E-01    -1.88383    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.06721548     iterations=    15 aa    -0.418434         1.10734         2.08147    
guidesymopt> BEST orientation guidesym value     -24.06721548     for aa    -0.4184344287         1.107341616         2.081474116     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.5198297     RMS=    0.5992179287E-02
guidesymcheck> mean and sd:         0.0646643402        0.2713776061 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        1.1950982876        1.1950982876       -3.6086094269
      60        1.2815754161        1.2815754161       -3.4734216465
      23        1.3802440792        1.3802440792       -2.0039587524
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72265 E=     -121.6674473638 steps=   57 RMS= 0.78933E-02                               t=     4300.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72266 E=     -121.3201045198 steps=   39 RMS= 0.63673E-02                               t=     4300.1
guidesymcheck> mean and sd:         0.0668068346        0.2816402615 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      58        1.2220517834        2.4171500710       -1.9863809776
      36        1.2819223159        1.2826930957       -3.6349831440
      23        1.4900633242        2.8703074033       -2.6490140524
guidesymcheck> suggest replacing atom       23 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72267 E=     -121.6683812089 steps=   65 RMS= 0.78273E-02                               t=     4300.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72268 E=     -121.1922588682 steps=   35 RMS= 0.74305E-02                               t=     4300.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72269 E=    -122.520015923570     steps=  124 RMS= 0.58378E-02 Markov E=    -122.519829716697     t=     4300.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72270 E=    -122.519667652610     steps=   58 RMS= 0.64316E-02 Markov E=    -122.520015923570     t=     4300.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72271 E=    -122.519688251954     steps=   54 RMS= 0.63161E-02 Markov E=    -122.519667652610     t=     4300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72272 E=    -122.520160950394     steps=   44 RMS= 0.59088E-02 Markov E=    -122.519688251954     t=     4300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72273 E=    -122.519941187553     steps=   60 RMS= 0.62748E-02 Markov E=    -122.520160950394     t=     4300.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72274 E=    -121.133699371458     steps=  109 RMS= 0.72944E-02 Markov E=    -122.519941187553     t=     4300.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72275 E=    -121.268519824759     steps=   74 RMS= 0.75823E-02 Markov E=    -122.519941187553     t=     4300.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72276 E=    -122.385743839190     steps=   67 RMS= 0.55761E-02 Markov E=    -122.519941187553     t=     4300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72277 E=    -121.982797532576     steps=   69 RMS= 0.63583E-02 Markov E=    -122.519941187553     t=     4300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72278 E=    -122.519713006150     steps=   53 RMS= 0.60751E-02 Markov E=    -122.519941187553     t=     4300.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72279 E=    -122.043115809151     steps=   78 RMS= 0.48441E-02 Markov E=    -122.519713006150     t=     4300.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72280 E=    -122.077582655954     steps=   42 RMS= 0.75839E-02 Markov E=    -122.519713006150     t=     4300.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72281 E=    -122.520201048197     steps=   58 RMS= 0.50013E-02 Markov E=    -122.519713006150     t=     4300.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72282 E=    -122.024245685470     steps=   81 RMS= 0.69039E-02 Markov E=    -122.520201048197     t=     4300.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72283 E=    -122.519673575591     steps=   66 RMS= 0.77856E-02 Markov E=    -122.520201048197     t=     4300.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72284 E=    -122.105158193182     steps=   64 RMS= 0.72298E-02 Markov E=    -122.519673575591     t=     4300.8
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72285 E=    -122.106058971625     steps=   57 RMS= 0.78448E-02 Markov E=    -122.519673575591     t=     4300.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72286 E=    -122.519606054572     steps=   50 RMS= 0.66832E-02 Markov E=    -122.519673575591     t=     4300.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72287 E=    -122.519495463968     steps=   80 RMS= 0.70658E-02 Markov E=    -122.519606054572     t=     4300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72288 E=    -122.520021282983     steps=   53 RMS= 0.55526E-02 Markov E=    -122.519495463968     t=     4300.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72289 E=    -121.624794241602     steps=   95 RMS= 0.46586E-02 Markov E=    -122.520021282983     t=     4301.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72290 E=    -122.520209982781     steps=   54 RMS= 0.57633E-02 Markov E=    -122.520021282983     t=     4301.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72291 E=    -121.806730190784     steps=   97 RMS= 0.68138E-02 Markov E=    -122.520209982781     t=     4301.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72292 E=    -120.991648213212     steps=   62 RMS= 0.69108E-02 Markov E=    -122.520209982781     t=     4301.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72293 E=    -122.037500670039     steps=   63 RMS= 0.57135E-02 Markov E=    -122.520209982781     t=     4301.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72294 E=    -122.519333593858     steps=   44 RMS= 0.61051E-02 Markov E=    -122.520209982781     t=     4301.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72295 E=    -121.471887944367     steps=   66 RMS= 0.69264E-02 Markov E=    -122.519333593858     t=     4301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72296 E=    -121.295671996314     steps=  118 RMS= 0.66606E-02 Markov E=    -122.519333593858     t=     4301.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72297 E=    -120.285409995414     steps=   79 RMS= 0.60651E-02 Markov E=    -122.519333593858     t=     4301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72298 E=    -121.644901208494     steps=   97 RMS= 0.71237E-02 Markov E=    -122.519333593858     t=     4301.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72299 E=    -121.968992096243     steps=   93 RMS= 0.77983E-02 Markov E=    -122.519333593858     t=     4301.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72300 E=    -122.520262551037     steps=   64 RMS= 0.40976E-02 Markov E=    -122.519333593858     t=     4301.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72301 E=    -122.520434402408     steps=   50 RMS= 0.36817E-02 Markov E=    -122.520262551037     t=     4301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72302 E=    -121.801758782409     steps=  116 RMS= 0.74579E-02 Markov E=    -122.520434402408     t=     4301.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72303 E=    -122.520125944497     steps=   56 RMS= 0.64205E-02 Markov E=    -122.520434402408     t=     4301.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72304 E=    -122.520183458919     steps=   52 RMS= 0.52900E-02 Markov E=    -122.520125944497     t=     4301.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72305 E=    -122.391452684552     steps=  129 RMS= 0.54439E-02 Markov E=    -122.520183458919     t=     4301.7
guidesymopt> initial guidesym value for identity orientation=    -19.60974993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99095405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89329309     iterations=    10 aa     0.255870        -2.10671        -1.64875    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.99095405     iterations=    15 aa     -2.23740       -0.399639       -0.672088    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.49449479     iterations=     9 aa     0.985963         1.75982        -1.73251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92962639     iterations=     9 aa    -0.219014       -0.220182        0.226044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33675294     iterations=    20 aa    -0.776698       -0.524759       -0.103358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69160521     iterations=     8 aa      2.22831         2.37483        0.323406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73998891     iterations=    11 aa     -1.80996       -0.123158E-01    0.141502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29493172     iterations=    21 aa     0.729572        -2.02988       -0.375608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72102841     iterations=     8 aa      1.29921       -0.868503        -1.10686    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29493172     iterations=    11 aa     -1.04976        0.256055         1.20930    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29493172     iterations=    13 aa      1.89636        -1.05397        0.463028    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.99095405     iterations=    10 aa     -1.34043        -1.73396        0.142681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33675294     iterations=    12 aa      1.32140         1.78741        0.315359    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72102841     iterations=     8 aa    -0.677156         2.03246        -1.87194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76866535     iterations=    10 aa      1.32115        -1.31718         1.29395    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.49849749     iterations=     8 aa     0.268557        0.954193E-01     1.70510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74713224     iterations=     7 aa     0.862233E-01    -1.53075        0.466562    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.99095405     iterations=    10 aa     -2.17504       -0.579483       -0.583672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.57350550     iterations=    15 aa     0.423199       -0.768429         1.54643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29493172     iterations=    14 aa    -0.346496        0.964021       -0.586298    
guidesymopt> BEST orientation guidesym value     -23.99095405     for aa     -2.237395845       -0.3996390143       -0.6720878755     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3914527     RMS=    0.5443901659E-02
guidesymcheck> mean and sd:         0.0629741783        0.2519430353 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      21        1.0908530642        1.0908530642       -2.1984033318
       8        1.2085553718        1.2085553718       -3.4105520844
      11        1.2725719255        1.2725719255       -3.3437801822
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72306 E=     -121.8930308904 steps=   74 RMS= 0.74667E-02                               t=     4301.8
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72307 E=     -122.3906574169 steps=   61 RMS= 0.58994E-02                               t=     4301.8
guidesymcheck> mean and sd:         0.0627874732        0.2511255170 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.0908530642        1.1232059701       -3.3317016165
      58        1.1909938428        1.1990440952       -2.4220745935
      11        1.2781843299        2.5507562554       -3.3484559090
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72308 E=     -122.3917888758 steps=   37 RMS= 0.62884E-02                               t=     4301.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72309 E=     -121.8852499892 steps=   70 RMS= 0.60341E-02                               t=     4301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72310 E=    -120.869413227492     steps=  103 RMS= 0.65505E-02 Markov E=    -122.391452684552     t=     4301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72311 E=    -121.617900456286     steps=   68 RMS= 0.61788E-02 Markov E=    -122.391452684552     t=     4301.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72312 E=    -122.390381108201     steps=   61 RMS= 0.79535E-02 Markov E=    -122.391452684552     t=     4302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72313 E=    -122.391284032687     steps=   89 RMS= 0.73586E-02 Markov E=    -122.390381108201     t=     4302.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72314 E=    -120.210852440520     steps=   72 RMS= 0.73433E-02 Markov E=    -122.391284032687     t=     4302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72315 E=    -122.391565180090     steps=   55 RMS= 0.56127E-02 Markov E=    -122.391284032687     t=     4302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72316 E=    -121.400481768694     steps=   69 RMS= 0.76917E-02 Markov E=    -122.391565180090     t=     4302.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72317 E=    -122.392901411926     steps=   42 RMS= 0.66275E-02 Markov E=    -122.391565180090     t=     4302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72318 E=    -122.391407789664     steps=   60 RMS= 0.49353E-02 Markov E=    -122.392901411926     t=     4302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72319 E=    -122.391050680188     steps=   51 RMS= 0.53938E-02 Markov E=    -122.391407789664     t=     4302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72320 E=    -122.391085058556     steps=   46 RMS= 0.59974E-02 Markov E=    -122.391050680188     t=     4302.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72321 E=    -122.400865777367     steps=  135 RMS= 0.56617E-02 Markov E=    -122.391085058556     t=     4302.3
guidesymopt> initial guidesym value for identity orientation=    -19.61472092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.98221181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76476952     iterations=    14 aa     -1.80841       -0.745442        -1.54708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33194503     iterations=    12 aa     -1.56017         2.27876         1.37583    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.98221181     iterations=    16 aa      1.07735       -0.134414        -1.66416    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93540417     iterations=    11 aa      1.28849         1.64134         1.57491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22516720     iterations=    10 aa     0.229199       -0.864473       -0.909182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03668036     iterations=    16 aa      2.82963       -0.800407       -0.405076    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.98221181     iterations=    20 aa     0.804139        0.520384       -0.390158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03668036     iterations=    12 aa     0.338375       -0.377438         3.10499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70801252     iterations=    14 aa     -3.00107        0.557117       -0.260415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22516720     iterations=     9 aa     -2.37288        0.289631        0.711052    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76476952     iterations=    14 aa      1.50814        0.761288        -1.57908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20974704     iterations=    13 aa      2.24063       -0.305143        0.861888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56180273     iterations=    10 aa    -0.762564        0.156030       -0.345201E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.98221181     iterations=     8 aa     -1.03342        -1.95409        0.334940    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.98221181     iterations=    16 aa      1.09594       -0.288707        -1.90148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98089126     iterations=    14 aa    -0.181692        -2.37777       -0.617084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71689223     iterations=    10 aa     0.113070        -2.73727        0.373898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99924371     iterations=    15 aa     0.726578       -0.519926        0.883575    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22516720     iterations=    12 aa     -2.25871        -1.58170         1.25546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22516720     iterations=     6 aa    -0.328450         2.33850       -0.617578    
guidesymopt> BEST orientation guidesym value     -23.98221181     for aa      1.077352405       -0.1344142032        -1.664164118     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4008658     RMS=    0.5661722967E-02
guidesymcheck> mean and sd:         0.0642945216        0.2516519766 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.1354907945        1.1354907945       -3.3350443825
      58        1.1471479706        1.1471479706       -2.5154104250
       8        1.2817434737        1.2817434737       -3.4042316747
guidesymcheck> suggest replacing atom        8 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72322 E=     -121.5187874334 steps=   49 RMS= 0.73808E-02                               t=     4302.4
guidesymcheck> suggest replacing atom       55 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72323 E=     -122.3906131227 steps=   48 RMS= 0.70857E-02                               t=     4302.4
guidesymcheck> mean and sd:         0.0638733946        0.2496287019 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      21        1.1354907945        1.1392682948       -2.2021820233
      55        1.1471479706        2.2826387651       -3.3264749290
      11        1.2547913411        1.2657848516       -3.3435238159
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72324 E=     -121.8930924551 steps=   84 RMS= 0.75199E-02                               t=     4302.5
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72325 E=     -122.3978117304 steps=   67 RMS= 0.69463E-02                               t=     4302.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72326 E=    -122.402642140577     steps=   79 RMS= 0.74492E-02 Markov E=    -122.400865777367     t=     4302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72327 E=    -121.890510022442     steps=   98 RMS= 0.73864E-02 Markov E=    -122.402642140577     t=     4302.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72328 E=    -122.396110653011     steps=   81 RMS= 0.74891E-02 Markov E=    -122.402642140577     t=     4302.7
guidesymopt> initial guidesym value for identity orientation=    -19.60057861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.30047722    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22504047     iterations=    11 aa    -0.835981         2.41529         1.22359    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.30047722     iterations=    15 aa      1.27660        -2.26605         1.26867    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95021778     iterations=     9 aa     0.940390        0.418194         1.57014    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.30047722     iterations=    15 aa      1.66886        -2.12955         1.36121    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.30047722     iterations=    14 aa     0.586982E-01     1.01823         1.33144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95021778     iterations=    13 aa    -0.849015         2.20204       -0.809876    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73921743     iterations=     7 aa     0.287153         1.43394       -0.102381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79096803     iterations=    14 aa      1.40268        0.488155E-01    0.150683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26211982     iterations=    18 aa     -1.53027        -2.06597        -1.30105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78765716     iterations=    11 aa     -2.81192       -0.402750       -0.459421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91954369     iterations=    13 aa      1.48911       -0.928036       -0.447354    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26211982     iterations=     9 aa    -0.131293         1.00350       -0.956425    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81621523     iterations=    11 aa     -1.36556        0.127809        -1.50420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26211982     iterations=    12 aa     -1.16544       -0.249276         2.04608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81621523     iterations=     6 aa      1.92834        -1.54931        -1.72011    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22504047     iterations=     7 aa     0.913684         2.05758        0.523431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22504047     iterations=    12 aa    -0.971566       -0.149767       -0.969034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.64842533     iterations=    16 aa     -1.79762         1.48906         1.23749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62453268     iterations=    11 aa     0.131434         1.82591        -1.12969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24752633     iterations=    16 aa     -2.35486        0.386654        0.742817    
guidesymopt> BEST orientation guidesym value     -23.30047722     for aa      1.276603668        -2.266047867         1.268671939     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3961107     RMS=    0.7489134028E-02
guidesymcheck> mean and sd:         0.1225907194        0.3481858579 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.3910090460        1.3910090460       -3.3978966843
      21        2.1561478127        2.1561478127       -3.4356558488
guidesymcheck> suggest replacing atom       21 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72329 E=     -122.3916089405 steps=   56 RMS= 0.66296E-02                               t=     4302.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72330 E=     -122.1483787364 steps=   50 RMS= 0.77599E-02                               t=     4302.8
guidesymcheck> mean and sd:         0.1067333139        0.2727305764 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        0.9437873656        2.0575132110       -3.3685101273
      58        1.1909484975        1.9380818734       -2.5364135846
      55        1.5112728935        1.8067651241       -2.9738230400
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72331 E=     -122.1550133467 steps=   74 RMS= 0.73996E-02                               t=     4302.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72332 E=     -122.3456904181 steps=   66 RMS= 0.61348E-02                               t=     4302.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72333 E=    -122.345803950114     steps=   99 RMS= 0.59753E-02 Markov E=    -122.396110653011     t=     4302.9
guidesymopt> initial guidesym value for identity orientation=    -19.57912159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39639352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72054034     iterations=    11 aa     -1.73159        -1.04623         1.44539    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.26568946     iterations=    11 aa     0.499348        0.806019        0.423932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32877142     iterations=    11 aa     0.346593        -2.13726       -0.655739    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32877142     iterations=    12 aa     -1.21116       -0.158497         1.76653    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32175226     iterations=    10 aa      2.18341        -1.22916        -1.21287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94980326     iterations=    15 aa      1.04135         1.98589        -2.62815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39639352     iterations=     8 aa     -2.31337        0.523656        0.669020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32175226     iterations=     7 aa     -2.10320         2.00719         1.50792    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.26568946     iterations=    15 aa     -1.37365        -1.72353        0.124039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84151291     iterations=     8 aa     -2.67988         1.51696       -0.598382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32175226     iterations=    10 aa     0.375408        -1.16920         2.19779    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10673212     iterations=    10 aa      2.60548         1.02688       -0.147068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32877142     iterations=    10 aa      2.29374        0.162399         1.06283    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86535994     iterations=     9 aa     0.667340         1.60179         1.99870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39639352     iterations=     9 aa     -2.15033        0.892521        0.502339    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.26568946     iterations=    15 aa     0.305493        0.923664        0.857504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39639352     iterations=     9 aa     0.542984       -0.674070       -0.249662E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.26568946     iterations=    14 aa     -2.31706         1.07294        -1.21891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84705564     iterations=    12 aa     0.480516        -1.46435        0.880291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32877142     iterations=     8 aa      2.31659        0.599420         1.23784    
guidesymopt> BEST orientation guidesym value     -23.26568946     for aa     -2.317063103         1.072942521        -1.218905106     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3458040     RMS=    0.5975281228E-02
guidesymcheck> mean and sd:         0.1038740543        0.2847180895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.1393416792        2.1393416792       -3.7155531917
guidesymcheck> mean and sd:         0.0863122229        0.1711300295 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        0.7280095273        1.4876260764       -2.4965725338
      21        1.0469914951        3.1863331743       -3.7155531917
guidesymcheck> suggest replacing atom       21 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72334 E=     -122.0918401966 steps=   63 RMS= 0.61164E-02                               t=     4303.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72335 E=     -122.2089959706 steps=   60 RMS= 0.77185E-02                               t=     4303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72336 E=    -121.529976534454     steps=   86 RMS= 0.37703E-02 Markov E=    -122.345803950114     t=     4303.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72337 E=    -122.390973819081     steps=   98 RMS= 0.70969E-02 Markov E=    -122.345803950114     t=     4303.1
guidesymopt> initial guidesym value for identity orientation=    -19.61404725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99478039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93757999     iterations=    10 aa      2.47830        -1.72608       -0.454338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90538757     iterations=     8 aa      1.51202         1.25839         1.31098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29701123     iterations=    11 aa      2.23934         1.47543         1.47556    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29701123     iterations=    12 aa     0.312419E-01    -2.23083       -0.747657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87933374     iterations=    10 aa     -2.27608        0.399513E-01     1.76126    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.99478039     iterations=    11 aa      1.54686        -2.16831         1.35642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60202109     iterations=     9 aa      2.45553         1.17720        0.536385    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25793442     iterations=    13 aa     -1.22294         1.93465       -0.163907    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.45958724     iterations=    12 aa      1.27109         1.13948        0.744422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93757999     iterations=    11 aa     -3.32800        0.324009        0.366286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72371720     iterations=    16 aa      1.34081        0.641028        0.562447    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.99478039     iterations=    10 aa     -2.25068       -0.356072       -0.692930    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29701123     iterations=    14 aa    -0.490815        0.886189       -0.292997    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35113794     iterations=    18 aa    -0.319950         2.44443         1.08347    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.99478039     iterations=    15 aa     -1.58898        -1.50469       -0.320536E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74623021     iterations=     8 aa     -1.54188        -1.17495         1.03648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35113794     iterations=     8 aa      1.88918         1.14332       -0.113455    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.99478039     iterations=    10 aa     0.894495        0.387820       -0.695727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72371720     iterations=    12 aa     0.529947         1.69797         1.82645    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.99478039     iterations=    13 aa     -1.37676        -1.70395        0.118214    
guidesymopt> BEST orientation guidesym value     -23.99478039     for aa     -1.588976484        -1.504687247       -0.3205360639E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3909738     RMS=    0.7096906513E-02
guidesymcheck> mean and sd:         0.0630242974        0.2525605347 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      21        1.0989138382        1.0989138382       -2.2041834454
       8        1.2107225674        1.2107225674       -3.4111703305
      11        1.2713475239        1.2713475239       -3.3362774178
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72338 E=     -121.8933263077 steps=   75 RMS= 0.78588E-02                               t=     4303.2
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72339 E=     -122.3906675117 steps=   51 RMS= 0.67682E-02                               t=     4303.2
guidesymcheck> mean and sd:         0.0627900535        0.2514822168 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.0989138382        1.1324030487       -3.3242999448
      58        1.1998924785        1.2071696176       -2.4272970707
      11        1.2671860049        2.5385335288       -3.3436039711
guidesymcheck> suggest replacing atom       11 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72340 E=     -122.3924838784 steps=   40 RMS= 0.57121E-02                               t=     4303.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72341 E=     -121.8850146920 steps=   68 RMS= 0.67785E-02                               t=     4303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72342 E=    -121.813989646731     steps=  100 RMS= 0.78875E-02 Markov E=    -122.390973819081     t=     4303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72343 E=    -121.189104551845     steps=   56 RMS= 0.79500E-02 Markov E=    -122.390973819081     t=     4303.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72344 E=    -122.391264988018     steps=   67 RMS= 0.50879E-02 Markov E=    -122.390973819081     t=     4303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72345 E=    -122.390928569435     steps=   54 RMS= 0.65860E-02 Markov E=    -122.391264988018     t=     4303.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72346 E=    -122.391039091456     steps=   63 RMS= 0.69805E-02 Markov E=    -122.390928569435     t=     4303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72347 E=    -120.689530230455     steps=   89 RMS= 0.74683E-02 Markov E=    -122.391039091456     t=     4303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72348 E=    -121.650344944091     steps=   49 RMS= 0.72938E-02 Markov E=    -122.391039091456     t=     4303.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72349 E=    -120.673898790224     steps=   72 RMS= 0.68342E-02 Markov E=    -122.391039091456     t=     4303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72350 E=    -122.391071350397     steps=   60 RMS= 0.79146E-02 Markov E=    -122.391039091456     t=     4303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72351 E=    -122.390425175204     steps=   76 RMS= 0.67584E-02 Markov E=    -122.391071350397     t=     4303.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72352 E=    -121.610174555649     steps=   85 RMS= 0.54927E-02 Markov E=    -122.390425175204     t=     4303.7
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72353 E=    -121.539169534935     steps=   82 RMS= 0.65460E-02 Markov E=    -122.390425175204     t=     4303.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72354 E=    -122.391875005133     steps=   65 RMS= 0.56651E-02 Markov E=    -122.390425175204     t=     4303.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72355 E=    -122.391353196677     steps=   53 RMS= 0.73167E-02 Markov E=    -122.391875005133     t=     4303.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72356 E=    -121.110291019542     steps=   72 RMS= 0.79910E-02 Markov E=    -122.391353196677     t=     4303.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72357 E=    -122.390846331176     steps=   49 RMS= 0.68744E-02 Markov E=    -122.391353196677     t=     4303.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72358 E=    -122.390581437651     steps=   43 RMS= 0.72110E-02 Markov E=    -122.390846331176     t=     4303.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72359 E=    -121.754199813562     steps=   70 RMS= 0.66407E-02 Markov E=    -122.390846331176     t=     4303.9
guidesymopt> initial guidesym value for identity orientation=    -19.74822002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.77480115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99412657     iterations=    14 aa      1.11673       -0.930100         1.18619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87031773     iterations=     9 aa     -1.36564        -1.07233        0.916741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31813214     iterations=     8 aa     0.525823        -1.21257         2.22600    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30713637     iterations=    18 aa     -1.99709         1.06785        0.342043    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30713637     iterations=     9 aa     -2.41331       -0.181563        0.903633    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30713637     iterations=    20 aa     -2.41802       -0.237213        0.923816    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22599750     iterations=    17 aa     0.478940        -2.14487       -0.666722    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.77480115     iterations=    23 aa      1.37112        -2.23527         1.30604    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.48229893     iterations=     9 aa     0.226492E-01    -1.48993       -0.890258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93093596     iterations=     8 aa     0.780539E-01    -2.02483        -1.46879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31813214     iterations=    14 aa      1.30686         1.67197        0.213681    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60225026     iterations=    11 aa     -1.69373         1.20885         1.75801    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99412657     iterations=    24 aa      1.61003       -0.384530         1.90635    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.77480115     iterations=    13 aa    -0.143348        -2.31079        0.785520    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.77480115     iterations=    11 aa     -2.32529       -0.663195E-01   -0.817185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05027829     iterations=    20 aa     0.658094E-01     2.94367        0.342403    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.60225026     iterations=    11 aa     0.750568        -1.40232         1.27585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92357429     iterations=    21 aa     0.562561E-01    0.927844E-01    0.542322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05027829     iterations=    17 aa      2.89990       -0.142462       -0.268800    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92357429     iterations=    13 aa     -3.01804       -0.454192       -0.931091E-01
guidesymopt> BEST orientation guidesym value     -23.77480115     for aa      1.371116330        -2.235272843         1.306040792     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7541998     RMS=    0.6640725357E-02
guidesymcheck> mean and sd:         0.0797285934        0.2346702648 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      55        0.7942346384        0.7942346384       -3.1968731715
       8        0.8141660956        0.8141660956       -3.1107196895
       4        0.9544902838        0.9544902838       -2.9143698334
      32        1.2127265340        1.2127265340       -3.0416666641
guidesymcheck> suggest replacing atom       32 with missing image for atom       55
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72360 E=     -121.4068818584 steps=  101 RMS= 0.75289E-02                               t=     4304.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       32
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72361 E=     -122.6112286275 steps=  108 RMS= 0.68716E-02                               t=     4304.1
guidesymcheck> mean and sd:         0.0894502450        0.2716775569 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        1.0894211815        1.1218665278       -3.2447081881
       7        1.2266992886        1.2826364138       -3.0726848333
       4        1.2874481467        2.2419384306       -3.4552123590
guidesymcheck> suggest replacing atom        4 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72362 E=     -121.5592847808 steps=   56 RMS= 0.69323E-02                               t=     4304.1
guidesymcheck> suggest replacing atom       11 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72363 E=     -121.8933985638 steps=   73 RMS= 0.61539E-02                               t=     4304.2
guidesymcheck> new minimum improves the energy from     -121.7541998     to     -122.6112286    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72364 E=    -121.500218498214     steps=   90 RMS= 0.79327E-02 Markov E=    -122.611228627488     t=     4304.2
guidesymopt> initial guidesym value for identity orientation=    -19.79429813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.17320249    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91326417     iterations=    10 aa    -0.508420         1.49319        -1.54476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93816196     iterations=    18 aa     0.437046        -3.26682       -0.645149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29250102     iterations=    16 aa      2.34634        0.229334         1.05204    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93816196     iterations=    19 aa    -0.151161       -0.444397         1.16822    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55697449     iterations=    12 aa     -1.81720        0.110675        0.561136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.64012050     iterations=     8 aa     -1.22785       -0.960625        0.508888    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.17320249     iterations=    15 aa     -1.27085        0.925783         3.04600    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29250102     iterations=    11 aa    -0.839999        -2.26211        -1.15445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01746797     iterations=    11 aa     0.134427       -0.327370E-01    -2.60083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29250102     iterations=    10 aa      1.66988        -1.35270        0.207861    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32802637     iterations=    14 aa     0.401110        -1.08273         2.22520    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01746797     iterations=    13 aa      1.02300        -2.89613        0.118066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14537116     iterations=     9 aa     0.128017        -1.48857        0.254840E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37492735     iterations=    12 aa     0.809361       -0.369014        0.657478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29250102     iterations=    14 aa      2.13877       -0.598381        0.670883    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03591618     iterations=    10 aa     -2.44782       -0.258189         1.81485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64012050     iterations=     6 aa     -1.42037       -0.588472        0.793623E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32802637     iterations=     9 aa      1.08617         1.98747        0.389791    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29250102     iterations=    15 aa    -0.665185        0.746426        0.292815E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32802637     iterations=     9 aa     -1.00577        0.589828        -2.26567    
guidesymopt> BEST orientation guidesym value     -23.17320249     for aa     -1.270852856        0.9257829526         3.045996839     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.6112286     RMS=    0.7932666999E-02
guidesymcheck> mean and sd:         0.1508611169        0.3205440157 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      58        1.1281094641        1.1281094641       -2.4919514258
      60        1.2717569898        1.2717569898       -3.4944319768
      11        1.3106537306        1.3106537306       -3.2447081881
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72365 E=     -121.5850739415 steps=   44 RMS= 0.61067E-02                               t=     4304.3
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72366 E=     -122.2541977397 steps=   50 RMS= 0.71149E-02                               t=     4304.3
guidesymcheck> mean and sd:         0.1602666387        0.3397852145 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.2087241803        1.3071311315       -3.3607691812
      58        1.3106537306        2.4387631946       -2.7226802573
guidesymcheck> suggest replacing atom       58 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72367 E=     -122.2500106792 steps=   62 RMS= 0.64870E-02                               t=     4304.4
guidesymcheck> suggest replacing atom       32 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72368 E=     -121.4890978394 steps=   41 RMS= 0.68939E-02                               t=     4304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72369 E=    -121.490189154045     steps=   62 RMS= 0.66668E-02 Markov E=    -122.611228627488     t=     4304.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72370 E=    -120.538585648735     steps=   77 RMS= 0.77510E-02 Markov E=    -122.611228627488     t=     4304.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72371 E=    -122.611060666877     steps=   56 RMS= 0.77825E-02 Markov E=    -122.611228627488     t=     4304.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72372 E=    -119.172538824565     steps=  111 RMS= 0.76092E-02 Markov E=    -122.611060666877     t=     4304.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72373 E=    -122.610626365857     steps=   76 RMS= 0.72347E-02 Markov E=    -122.611060666877     t=     4304.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72374 E=    -122.250930452858     steps=   60 RMS= 0.68233E-02 Markov E=    -122.610626365857     t=     4304.6
guidesymopt> initial guidesym value for identity orientation=    -19.76127555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.57185421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79665172     iterations=     9 aa      1.19172        0.960941         1.06033    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94547363     iterations=    12 aa     0.906638        -1.47215        0.881078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14860397     iterations=    10 aa    -0.985269        0.124589        -1.53558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78192438     iterations=    13 aa     0.543209        -1.90792        -1.30902    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.57185421     iterations=    18 aa     0.263745        0.947938        0.939384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94547363     iterations=     6 aa     0.473596         1.43089       -0.461403    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94547363     iterations=     9 aa     -1.24403        -1.27001        -1.10766    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72178285     iterations=     9 aa     0.312339        0.334691E-01    0.710486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01968027     iterations=    12 aa     -1.41584         1.65495        0.162741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11965183     iterations=    16 aa     -1.74936         1.47374        0.374442E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79665172     iterations=    10 aa     -1.56045       -0.779996        0.649392    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.57185421     iterations=    17 aa     0.147480E-01     1.03689         1.40821    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.57185421     iterations=     9 aa    -0.702103        -2.13290        0.512100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14380269     iterations=    18 aa     0.128257        -2.22571       -0.813881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14380269     iterations=    29 aa    -0.996035        0.366685        0.829842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73940336     iterations=     7 aa     0.524339         2.00822         1.93884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94547363     iterations=     9 aa     -1.96760       -0.561805        -1.79646    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14860397     iterations=    14 aa      1.67941        -2.37023        -1.37919    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68308859     iterations=     8 aa    -0.382732        -1.48431        -2.52910    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14860397     iterations=    21 aa      2.01119         1.03844       -0.241707    
guidesymopt> BEST orientation guidesym value     -23.57185421     for aa     -1.146431840        -1.888802115        0.2631074447     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2509305     RMS=    0.6823255465E-02
guidesymcheck> mean and sd:         0.1004168176        0.2831093039 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      53        1.0369233586        1.0369233586       -3.3449041548
      58        1.4315802462        1.4315802462       -2.3961257820
       7        1.4873770863        1.4873770863       -2.8348382809
guidesymcheck> suggest replacing atom        7 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72375 E=     -121.5226567603 steps=   52 RMS= 0.68890E-02                               t=     4304.7
guidesymcheck> suggest replacing atom       53 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72376 E=     -122.2499689361 steps=   51 RMS= 0.66306E-02                               t=     4304.7
guidesymcheck> mean and sd:         0.0942497695        0.2657010086 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      11        1.4315802462        1.6987288441       -3.2998192578
      58        1.4873770863        2.9189573324       -2.3624018509
guidesymcheck> suggest replacing atom       58 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72377 E=     -122.1940245925 steps=   47 RMS= 0.75981E-02                               t=     4304.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72378 E=     -121.5361307380 steps=   40 RMS= 0.63074E-02                               t=     4304.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72379 E=    -121.221428048268     steps=   74 RMS= 0.56430E-02 Markov E=    -122.250930452858     t=     4304.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72380 E=    -120.639745015092     steps=   89 RMS= 0.75594E-02 Markov E=    -122.250930452858     t=     4304.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72381 E=    -122.251837056109     steps=   68 RMS= 0.69486E-02 Markov E=    -122.250930452858     t=     4304.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72382 E=    -120.609516092584     steps=   64 RMS= 0.62448E-02 Markov E=    -122.251837056109     t=     4304.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72383 E=    -121.250694509662     steps=  111 RMS= 0.51256E-02 Markov E=    -122.251837056109     t=     4305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72384 E=    -122.073994170357     steps=   71 RMS= 0.74878E-02 Markov E=    -122.251837056109     t=     4305.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72385 E=    -122.251298684118     steps=   61 RMS= 0.72485E-02 Markov E=    -122.251837056109     t=     4305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72386 E=    -121.975240483187     steps=   76 RMS= 0.54549E-02 Markov E=    -122.251298684118     t=     4305.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72387 E=    -120.711784558790     steps=   96 RMS= 0.51913E-02 Markov E=    -122.251298684118     t=     4305.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72388 E=    -122.380280289915     steps=  104 RMS= 0.77261E-02 Markov E=    -122.251298684118     t=     4305.2
guidesymopt> initial guidesym value for identity orientation=    -19.83415707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.18034116    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89550712     iterations=    11 aa      2.20958       -0.234281         2.14148    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.42267645     iterations=    11 aa     0.185908        0.415505         2.60546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02109439     iterations=    16 aa      1.08621        -2.99354       -0.462774    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89550712     iterations=    12 aa    -0.663269E-02    -1.60768        0.951953E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13390556     iterations=    11 aa      2.33320        0.218892         1.04553    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85323599     iterations=     8 aa    -0.673325       -0.779267        -2.22408    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.18034116     iterations=    14 aa     -1.93211         2.05003        -1.44875    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14028801     iterations=    14 aa     0.218848       -0.892473        -1.00284    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86782268     iterations=    19 aa    -0.179824E-01    0.640664E-01     1.20104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07454557     iterations=    15 aa     -1.38586       -0.573143         1.06974    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02692226     iterations=    24 aa     0.638389        -1.18589        0.559633    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85323599     iterations=    14 aa    -0.675331       -0.778601        -2.22750    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13390556     iterations=     9 aa    -0.821354        0.597190        0.402536    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13390556     iterations=    14 aa    -0.704836        -2.27529        -1.12073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02692226     iterations=     8 aa     -1.15569         1.47537        0.702525    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07454557     iterations=     8 aa     0.390062        -2.00008        -1.55978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.57865563     iterations=    11 aa     0.496572        0.671741        -1.39474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07454557     iterations=    11 aa     -1.42464       -0.490510E-02    0.436508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13390556     iterations=    18 aa      2.22667       -0.319907        0.805130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85866734     iterations=    18 aa      1.61033        0.960489        -1.58223    
guidesymopt> BEST orientation guidesym value     -24.18034116     for aa     -2.354580497        0.1697887326       -0.9175513522     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3802803     RMS=    0.7726117453E-02
guidesymcheck> mean and sd:         0.0315361526        0.1462192582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.1494135661        1.1494135661       -2.3056306065
guidesymcheck> mean and sd:         0.0334639135        0.1610099276 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.2727902653        1.2771033022       -2.6033389731
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72389 E=    -122.390949037257     steps=   62 RMS= 0.68250E-02 Markov E=    -122.380280289915     t=     4305.3
guidesymopt> initial guidesym value for identity orientation=    -19.94589559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.15618616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96802084     iterations=    12 aa    -0.192461E-01    0.207256E-01   -0.898818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96802084     iterations=    11 aa     0.111374E-01    0.389798E-01    -2.95202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92311389     iterations=     9 aa     -1.53243        0.609622E-01   -0.650729E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14096834     iterations=    13 aa      2.35609        0.392919         1.10199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92221845     iterations=    13 aa      1.74104        0.645678        -1.75281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02159344     iterations=    10 aa     -2.85261         1.54708        0.401499    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17820395     iterations=    12 aa    -0.370647        -1.02771        -2.05048    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18894381     iterations=    10 aa     0.557311         2.19775        0.672269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14096834     iterations=    11 aa     0.133558         1.10641        -1.53036    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.15618616     iterations=    11 aa    -0.658549        -2.14325        0.541780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18894381     iterations=     8 aa     -2.32720         1.82119         1.50749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07782868     iterations=    10 aa    -0.535741         1.74902        0.177953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92221845     iterations=    11 aa    -0.832993        -1.42484       -0.722652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02159344     iterations=    19 aa     -3.14912        -1.31438        0.930345E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89663650     iterations=    13 aa    -0.600423        -2.08938        -1.32776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92311389     iterations=    15 aa      1.59265        0.283942        0.328137    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.15618616     iterations=    19 aa    -0.750477E-01     1.06846         1.56565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14096834     iterations=    17 aa      2.33807        0.165618         1.01289    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.15618616     iterations=    15 aa     0.494530        -2.36650         1.04437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02159344     iterations=    16 aa      2.90576       -0.115406       -0.239748    
guidesymopt> BEST orientation guidesym value     -24.15618616     for aa     -2.183835299         1.507547077        -1.347786416     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3909490     RMS=    0.6825018028E-02
guidesymcheck> mean and sd:         0.0580759921        0.2314706174 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        0.9655159746        0.9655159746       -3.3366375475
      21        1.0968622910        1.0968622910       -2.2034302224
      53        1.2103195101        1.2103195101       -3.4095851486
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72390 E=     -122.4006337993 steps=   79 RMS= 0.67418E-02                               t=     4305.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72391 E=     -122.3911293803 steps=   32 RMS= 0.72085E-02                               t=     4305.4
guidesymcheck> mean and sd:         0.0608113476        0.2428872395 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       7        1.0968622910        1.1299673070       -3.3324960374
      11        1.1515531903        2.1170691648       -3.3452925250
      58        1.1993450428        1.2064092072       -2.4249621648
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72392 E=     -122.3344017562 steps=   46 RMS= 0.54379E-02                               t=     4305.5
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72393 E=     -121.7547780521 steps=   45 RMS= 0.56080E-02                               t=     4305.5
guidesymcheck> new minimum improves the energy from     -122.3909490     to     -122.4006338    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72394 E=    -121.341071949214     steps=   96 RMS= 0.60509E-02 Markov E=    -122.400633799304     t=     4305.5
guidesymopt> initial guidesym value for identity orientation=    -19.92517292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.10067505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17260620     iterations=    11 aa     -1.06656        0.576961        -2.19522    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.10067505     iterations=    14 aa     -2.33358        0.925606        -1.18568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93325361     iterations=    12 aa      1.45865       -0.746931       -0.680100    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.10067505     iterations=     8 aa     0.934405        0.307351       -0.861065    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91017084     iterations=    10 aa    -0.437865        -1.55235       -0.338954    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17260620     iterations=     9 aa     0.314120        -1.12901         2.04471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07232326     iterations=     9 aa     -1.21071        -1.09436         1.61534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07232326     iterations=    11 aa    -0.828527         1.27738        -1.19074    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17260620     iterations=    22 aa    -0.238597       -0.985338         1.13353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08028477     iterations=     9 aa     0.984491         1.66393       -0.967137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93325361     iterations=    18 aa    -0.748286        -1.73494         1.80443    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.10067505     iterations=    24 aa     0.793789        -2.35135         1.14458    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93325361     iterations=    15 aa      1.13677        -1.33701        -1.26552    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.10067505     iterations=    14 aa      1.08517       -0.193660        -1.75690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17260620     iterations=    14 aa      2.33493       -0.425124       -0.959068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08028477     iterations=    15 aa    -0.266628        -1.32186       -0.614873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93325361     iterations=    11 aa      1.59562        0.854489E-01    0.135357    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91533616     iterations=    11 aa      2.02540         1.24738         1.66871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11611296     iterations=    13 aa     -1.07160        -2.23126        -1.24484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11611296     iterations=    18 aa      2.07333       -0.739019        0.576101    
guidesymopt> BEST orientation guidesym value     -24.10067505     for aa      1.085170759       -0.1936602744        -1.756896809     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4006338     RMS=    0.6050902589E-02
guidesymcheck> mean and sd:         0.0652933659        0.2497657449 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.1358465545        1.1358465545       -3.3365074859
      58        1.1461372988        1.1461372988       -2.5168157895
      11        1.2567105486        1.2567105486       -3.3044189708
guidesymcheck> suggest replacing atom       11 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72395 E=     -122.3912714546 steps=   40 RMS= 0.78649E-02                               t=     4305.6
guidesymcheck> suggest replacing atom        7 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72396 E=     -121.7547557475 steps=   76 RMS= 0.53587E-02                               t=     4305.6
guidesymcheck> mean and sd:         0.0609909117        0.2336020066 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        0.8457586706        2.1024692192       -3.2096396524
      21        1.1358465545        1.1394426678       -3.1108715135
      28        1.2817321101        1.3794870024       -3.4119271003
guidesymcheck> suggest replacing atom       28 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72397 E=     -122.4002211442 steps=   65 RMS= 0.74688E-02                               t=     4305.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72398 E=     -122.3904806114 steps=   38 RMS= 0.68403E-02                               t=     4305.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72399 E=    -122.271836325388     steps=   62 RMS= 0.73629E-02 Markov E=    -122.400633799304     t=     4305.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72400 E=    -122.391192210682     steps=   59 RMS= 0.69078E-02 Markov E=    -122.400633799304     t=     4305.8
guidesymopt> initial guidesym value for identity orientation=    -19.83336978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.16136078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15289301     iterations=    10 aa     -1.02524       -0.451005E-01    -1.21062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15289301     iterations=    12 aa    -0.338329       -0.941109        0.960414    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.16136078     iterations=    10 aa    -0.378726        -2.24331        0.680391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03389345     iterations=     9 aa     -1.26017        0.643611       -0.353911    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.16136078     iterations=    15 aa     0.982337        0.210211        -1.05808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15289301     iterations=    11 aa     0.731473         2.12660        0.596574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82469840     iterations=     8 aa      1.20014        -1.11393        -1.26002    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.16136078     iterations=    16 aa     -1.12438        -1.89331        0.280136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.52771729     iterations=     9 aa    -0.854582E-01    -2.92438         1.21919    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.16136078     iterations=    11 aa     0.554391        0.780947        0.309005    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03389345     iterations=    10 aa      1.36782         1.49338         1.51963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59081515     iterations=     8 aa    -0.788040        0.423674         1.82860    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82469840     iterations=    14 aa      1.43273       -0.546792       -0.662453    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.16136078     iterations=     8 aa     -1.20421        -1.83817        0.230839    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.16136078     iterations=    11 aa     0.691787        0.656397       -0.496136E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81983226     iterations=    19 aa    -0.419537         1.91394        -1.97457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82469840     iterations=    19 aa     0.873179        -1.55389        -1.71596    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.16136078     iterations=    12 aa    -0.137973         1.08022         1.66692    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.16136078     iterations=     7 aa      1.10400       -0.430340        -2.10111    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.16136078     iterations=    14 aa    -0.958779        -1.99526        0.377868    
guidesymopt> BEST orientation guidesym value     -24.16136078     for aa     0.9823374192        0.2102114007        -1.058083443     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -122.3911922     RMS=    0.6907800331E-02
guidesymcheck> mean and sd:         0.0595176663        0.2368176001 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        1.0862838143        1.0862838143       -3.3325535820
      11        1.1025080148        1.1025080148       -3.3506326981
      58        1.1708521708        1.1708521708       -2.4276833740
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72401 E=     -122.3346049716 steps=   45 RMS= 0.49414E-02                               t=     4305.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72402 E=     -121.7542833148 steps=   45 RMS= 0.76744E-02                               t=     4305.8
guidesymcheck> mean and sd:         0.0579932746        0.2311152775 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      11        0.9516427060        2.0541507208       -3.2108759261
      21        1.0862838143        1.0943090344       -3.1089574516
      28        1.2241564137        1.2578408638       -3.4193980392
guidesymcheck> suggest replacing atom       28 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72403 E=     -122.4000381725 steps=   72 RMS= 0.68218E-02                               t=     4305.9
guidesymcheck> suggest replacing atom       11 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72404 E=     -122.3909394425 steps=   38 RMS= 0.73950E-02                               t=     4305.9
guidesymcheck> new minimum improves the energy from     -122.3911922     to     -122.4000382    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72405 E=    -122.391259468212     steps=   60 RMS= 0.59394E-02 Markov E=    -122.400038172544     t=     4305.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72406 E=    -121.105245941379     steps=   74 RMS= 0.76862E-02 Markov E=    -122.391259468212     t=     4306.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72407 E=    -122.391556463516     steps=   61 RMS= 0.70578E-02 Markov E=    -122.391259468212     t=     4306.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72408 E=    -122.391897287231     steps=   78 RMS= 0.61993E-02 Markov E=    -122.391556463516     t=     4306.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72409 E=    -122.391807981049     steps=   71 RMS= 0.51045E-02 Markov E=    -122.391897287231     t=     4306.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72410 E=    -122.390799223136     steps=   41 RMS= 0.77612E-02 Markov E=    -122.391807981049     t=     4306.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72411 E=    -121.687946904322     steps=   72 RMS= 0.66075E-02 Markov E=    -122.390799223136     t=     4306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72412 E=    -121.494119948017     steps=   59 RMS= 0.74727E-02 Markov E=    -122.390799223136     t=     4306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72413 E=    -121.695199801463     steps=   62 RMS= 0.59937E-02 Markov E=    -122.390799223136     t=     4306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72414 E=    -122.391026447859     steps=   45 RMS= 0.59059E-02 Markov E=    -122.390799223136     t=     4306.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72415 E=    -122.391376922513     steps=   76 RMS= 0.72016E-02 Markov E=    -122.391026447859     t=     4306.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72416 E=    -122.391829932305     steps=   87 RMS= 0.37706E-02 Markov E=    -122.391376922513     t=     4306.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72417 E=    -122.391457339386     steps=   61 RMS= 0.54803E-02 Markov E=    -122.391829932305     t=     4306.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72418 E=    -120.846281500643     steps=   95 RMS= 0.74565E-02 Markov E=    -122.391457339386     t=     4306.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72419 E=    -122.391880389847     steps=  105 RMS= 0.50163E-02 Markov E=    -122.391457339386     t=     4306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72420 E=    -121.181002562415     steps=   64 RMS= 0.52978E-02 Markov E=    -122.391880389847     t=     4306.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72421 E=    -121.784799796085     steps=   95 RMS= 0.67842E-02 Markov E=    -122.391880389847     t=     4306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72422 E=    -121.634963697512     steps=   52 RMS= 0.76649E-02 Markov E=    -122.391880389847     t=     4306.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72423 E=    -121.487306038413     steps=   72 RMS= 0.67548E-02 Markov E=    -122.391880389847     t=     4306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72424 E=    -120.211865231541     steps=   66 RMS= 0.79891E-02 Markov E=    -122.391880389847     t=     4306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72425 E=    -122.391023465130     steps=   84 RMS= 0.78888E-02 Markov E=    -122.391880389847     t=     4306.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72426 E=    -122.391678077480     steps=   94 RMS= 0.49924E-02 Markov E=    -122.391023465130     t=     4306.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72427 E=    -122.193017217122     steps=   80 RMS= 0.75075E-02 Markov E=    -122.391678077480     t=     4306.8
guidesymopt> initial guidesym value for identity orientation=    -19.71256697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.71997005    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.71997005     iterations=    12 aa     -1.41317        -1.65981        0.734299E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12334734     iterations=    14 aa    -0.106376       -0.935829         1.23696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13085077     iterations=    15 aa    -0.855766         1.11939        -2.87598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04810822     iterations=    20 aa      1.00126        0.475103E-01     1.65762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61019683     iterations=    12 aa      1.49217        0.568540        0.384154    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.71997005     iterations=    17 aa     0.370730        0.912690        0.706648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32021609     iterations=    12 aa    -0.699187        0.709336        0.324230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04810822     iterations=    11 aa     0.647308       -0.599747        0.185631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.61019683     iterations=    11 aa     -1.56198        0.593608E-01   -0.245765    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61019683     iterations=    27 aa     0.596960        -1.99039        -2.02057    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.71997005     iterations=    14 aa      1.11957       -0.379059        -2.04432    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.71997005     iterations=    11 aa    -0.270240        -2.25990        0.720172    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.71997005     iterations=    13 aa     -2.29868         1.11076        -1.26579    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13085077     iterations=     9 aa      1.97686        -1.87972        -1.32546    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58530539     iterations=    11 aa     0.945031       -0.105144         2.90680    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32021609     iterations=    11 aa      2.17756       -0.612823        0.783271    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.61019683     iterations=    18 aa      1.58308       -0.213850       -0.393412    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.71997005     iterations=    11 aa     0.780734        0.570508       -0.313037    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76135755     iterations=    27 aa      1.88280        0.505166        -1.96744    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58530539     iterations=    10 aa     0.173410         2.50387       -0.174005E-02
guidesymopt> BEST orientation guidesym value     -22.71997005     for aa     -2.298681446         1.110760186        -1.265793726     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.1930172     RMS=    0.7507483722E-02
guidesymcheck> mean and sd:         0.2031785133        0.4174474329 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.3536777097        2.3536777097       -3.3225622332
guidesymcheck> mean and sd:         0.2008602544        0.4047540567 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5178294278        1.7479159736       -2.4499815514
      53        2.0170030801        2.9679765155       -2.8595858133
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72428 E=     -121.7530489055 steps=   61 RMS= 0.64530E-02                               t=     4306.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72429 E=     -122.2157323806 steps=   53 RMS= 0.72333E-02                               t=     4306.9
guidesymcheck> new minimum improves the energy from     -122.1930172     to     -122.2157324    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72430 E=    -122.214797740470     steps=   55 RMS= 0.69993E-02 Markov E=    -122.215732380598     t=     4307.0
guidesymopt> initial guidesym value for identity orientation=    -19.52744387    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18436543    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18436543     iterations=    15 aa    -0.464620        0.987383       -0.252968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03286326     iterations=    17 aa      1.35045         1.89434        0.469323    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18436543     iterations=    18 aa     -1.05460        0.451282         1.04880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62229259     iterations=     6 aa    -0.753495       -0.248317        -2.23482    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24960623     iterations=    11 aa     0.429803       -0.783394       -0.487685    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.11740197     iterations=    25 aa     0.107292         1.02251         1.23389    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69821828     iterations=    11 aa     -2.33429         2.15621        0.361855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.55859620     iterations=     6 aa    -0.479879        -1.02071         2.21352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71964318     iterations=    14 aa     -2.14230        0.289814         1.69190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.64483578     iterations=    11 aa     0.397050         1.84074         2.34455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18436543     iterations=     9 aa      2.06006       -0.657911        0.823657    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.11740197     iterations=    10 aa     0.962617        0.268084       -0.960943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72059988     iterations=     9 aa      1.46900         1.27184         1.36652    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09344449     iterations=     7 aa     0.500280        -2.29875       -0.284721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09612786     iterations=    16 aa      2.17261        0.340799       -0.593581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.47471418     iterations=    11 aa     -1.80126        0.788896E-01    0.710732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.53123110     iterations=    14 aa     0.416149         1.19332       -0.818381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74400083     iterations=     6 aa     0.977406        -1.46287        -1.66732    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74300623     iterations=     6 aa    -0.100803E-01    0.157170        0.901813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24960623     iterations=    17 aa     0.820449       -0.379226        0.699248    
guidesymopt> BEST orientation guidesym value     -23.11740197     for aa     0.1072923943         1.022511483         1.233890829     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.2147977     RMS=    0.6999325689E-02
guidesymcheck> mean and sd:         0.1630259156        0.3922639930 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.3542219498        1.3542219498       -2.8044465103
      53        2.0431153325        2.0431153325       -3.2461014409
guidesymcheck> suggest replacing atom       53 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72431 E=     -121.1730333920 steps=   44 RMS= 0.69978E-02                               t=     4307.0
guidesymcheck> suggest replacing atom       21 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72432 E=     -121.5520338632 steps=   52 RMS= 0.72714E-02                               t=     4307.1
guidesymcheck> mean and sd:         0.1638332844        0.4235210932 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.7487165420        3.1029384917       -3.0545235014
      11        2.4634312165        2.6028770998       -3.2969814361
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72433 E=     -120.8228117281 steps=   46 RMS= 0.67114E-02                               t=     4307.1
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72434 E=     -121.9530901241 steps=   95 RMS= 0.60234E-02                               t=     4307.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72435 E=    -121.952760510777     steps=   55 RMS= 0.74606E-02 Markov E=    -122.214797740470     t=     4307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72436 E=    -120.319926368589     steps=   94 RMS= 0.68064E-02 Markov E=    -122.214797740470     t=     4307.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72437 E=    -122.205208269404     steps=   59 RMS= 0.69410E-02 Markov E=    -122.214797740470     t=     4307.3
guidesymopt> initial guidesym value for identity orientation=    -19.55028254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15203838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72452480     iterations=    11 aa      1.40042       -0.643025       -0.847689    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80783640     iterations=     9 aa     -1.41701        -1.15148         2.35414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61531454     iterations=    15 aa     0.237189         1.48108       -0.724028E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.18641268     iterations=    12 aa    -0.545392         1.10012         2.24035    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96767024     iterations=    11 aa     0.133446        -1.07684         2.18066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02100079     iterations=    14 aa     0.163243E-01    -1.14403         1.64345    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02100079     iterations=    13 aa     0.783615E-01    -1.16012         1.73709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19089903     iterations=    20 aa     -2.03283        -1.97814         1.36717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96767024     iterations=    13 aa    -0.905528        0.397860E-01    -1.04220    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19089903     iterations=    15 aa     -2.19103        -1.64633         1.31166    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72452480     iterations=    11 aa     0.867433        -1.57635        -1.80685    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.18641268     iterations=    16 aa     0.999457        -1.11574        -2.88523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72452480     iterations=    11 aa     0.695606         1.59594         1.66294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61531454     iterations=    14 aa     -1.09871         1.23913         1.32346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19089903     iterations=    17 aa     0.811464       -0.420271        0.613250    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80783640     iterations=     7 aa     0.538829         1.49783        -1.86625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80783640     iterations=    10 aa      1.99854        0.146939         1.17088    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96767024     iterations=     6 aa    -0.399846         2.58310         1.12567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73279357     iterations=     8 aa     0.213529E-01    0.128018        0.644099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98837329     iterations=     9 aa      2.24909       -0.935208        0.635148    
guidesymopt> BEST orientation guidesym value     -23.18641268     for aa    -0.5453916942         1.100121732         2.240349475     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2052083     RMS=    0.6941032261E-02
guidesymcheck> mean and sd:         0.1587874361        0.3933277746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        2.1450719143        2.1450719143       -3.2320965563
guidesymcheck> mean and sd:         0.1612212670        0.4244123470 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.7696966379        2.9915524130       -2.7804353430
      11        2.4031069873        2.5086560935       -3.4340696146
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72438 E=     -120.8220079979 steps=   45 RMS= 0.71536E-02                               t=     4307.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72439 E=     -122.0218177643 steps=   63 RMS= 0.67853E-02                               t=     4307.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72440 E=    -120.435986065526     steps=  102 RMS= 0.66529E-02 Markov E=    -122.205208269404     t=     4307.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72441 E=    -120.964286072080     steps=  104 RMS= 0.52120E-02 Markov E=    -122.205208269404     t=     4307.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72442 E=    -121.376702092056     steps=   82 RMS= 0.76017E-02 Markov E=    -122.205208269404     t=     4307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72443 E=    -121.679841798813     steps=   62 RMS= 0.44427E-02 Markov E=    -122.205208269404     t=     4307.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72444 E=    -122.218603374626     steps=   69 RMS= 0.77585E-02 Markov E=    -122.205208269404     t=     4307.6
guidesymopt> initial guidesym value for identity orientation=    -19.54707364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11068374    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.18049463     iterations=    13 aa     -1.16457        -1.86183        0.251564    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95332713     iterations=    18 aa     -1.55677         2.26010         1.18226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95772286     iterations=    11 aa     0.594446E-01    -1.16204         1.69793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95772286     iterations=    15 aa    -0.361220       -0.995086        0.985213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11068374     iterations=     9 aa      1.67662        -1.29867        0.326304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12262687     iterations=    11 aa     -2.28057        0.430355        0.654623    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.18049463     iterations=    12 aa     -2.36123        0.310439       -0.982350    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.18049463     iterations=     9 aa     -1.45905        -1.62707        0.574368E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.18049463     iterations=    10 aa    -0.441805         1.10566         2.10689    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75148044     iterations=    16 aa     -1.85545        -1.74003         1.22601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71674660     iterations=     9 aa     -2.62469       -0.337105         1.54097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12262687     iterations=    18 aa     -1.72606         1.42437        0.124140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57326132     iterations=     5 aa     0.209496       -0.901695E-01   -0.125400    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71674660     iterations=     8 aa     -1.36940         1.64365        0.586094    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68287115     iterations=    13 aa     0.417695        -1.97606        -2.20144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.46825934     iterations=     9 aa     -2.60309       -0.224144        -1.81646    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.18049463     iterations=    21 aa     0.749354        0.598009       -0.213154    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.18049463     iterations=    12 aa     -2.35945        0.279525       -0.970400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58256196     iterations=    10 aa     0.523562E-01     2.01490        0.881500    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71674660     iterations=    11 aa     -1.52487       -0.354761        -2.67956    
guidesymopt> BEST orientation guidesym value     -23.18049463     for aa     -2.361234544        0.3104390870       -0.9823497183     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2186034     RMS=    0.7758534020E-02
guidesymcheck> mean and sd:         0.1630403956        0.4288977197 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.6760558728        1.6760558728       -2.6367998734
      11        2.4207121173        2.4207121173       -3.5020758103
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72445 E=     -120.8240672661 steps=   54 RMS= 0.49871E-02                               t=     4307.6
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72446 E=     -121.8341665811 steps=  110 RMS= 0.65656E-02                               t=     4307.7
guidesymcheck> mean and sd:         0.1522390050        0.3798010878 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.0679623950        2.1029742573       -3.0409571973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72447 E=    -121.835164404925     steps=   58 RMS= 0.59164E-02 Markov E=    -122.218603374626     t=     4307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72448 E=    -122.217299653724     steps=   52 RMS= 0.76830E-02 Markov E=    -122.218603374626     t=     4307.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72449 E=    -121.447891024504     steps=   57 RMS= 0.78704E-02 Markov E=    -122.217299653724     t=     4307.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72450 E=    -121.539693729416     steps=   59 RMS= 0.66778E-02 Markov E=    -122.217299653724     t=     4307.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72451 E=    -121.905560771128     steps=   79 RMS= 0.73796E-02 Markov E=    -122.217299653724     t=     4307.9
guidesymopt> initial guidesym value for identity orientation=    -19.48602261    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.61327217    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25770721     iterations=    12 aa    -0.620291        0.707857       -0.190395    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25770721     iterations=    13 aa      1.94529        -1.06112        0.277229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76126216     iterations=    18 aa      1.12788        -1.24288        -1.41608    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25770721     iterations=    12 aa    -0.193110        0.981329        -1.15759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50608343     iterations=    13 aa    -0.925069        0.275234       -0.353111    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02772945     iterations=    31 aa      2.10241        0.982502       -0.332595    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.25770721     iterations=     9 aa    -0.866324        -2.37251        -1.18204    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61327217     iterations=    10 aa     -2.59561         1.88428       -0.198091    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.25770721     iterations=    12 aa     0.398308         1.10364        -2.12670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60832149     iterations=    13 aa     0.113990       -0.303747         2.73141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02772945     iterations=    18 aa    -0.638979       -0.551854       -0.934594E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.25770721     iterations=    12 aa      1.99357       -0.979262        0.324363    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.25770721     iterations=    12 aa     0.541456E-01    -2.34801       -0.854925    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.57010174     iterations=    11 aa     -1.26531        -1.79230        0.180757    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.57010174     iterations=     9 aa     -1.08707        -1.91642        0.291376    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.57010174     iterations=    12 aa     -2.32586       -0.484857E-01   -0.840680    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.57010174     iterations=     9 aa    -0.846203        -2.05403        0.429975    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02772945     iterations=    13 aa      1.56538         1.68291        0.613422E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76126216     iterations=    14 aa      1.25550        0.939482        0.919926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.32772459     iterations=    15 aa     -1.65268        -1.63236         1.30113    
guidesymopt> BEST orientation guidesym value     -22.57010174     for aa     -1.087065050        -1.916420713        0.2913755788     acc/rej=    11     9
guidesymcheck> called for configuration with energy=    -121.9055608     RMS=    0.7379643602E-02
guidesymcheck> mean and sd:         0.2069234498        0.3899440691 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8738128211        1.8738128211       -2.6257830038
guidesymcheck> mean and sd:         0.2054207753        0.4168690114 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        2.4887981157        3.7298978434       -3.1328952472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72452 E=    -121.870868581822     steps=   65 RMS= 0.68907E-02 Markov E=    -121.905560771128     t=     4307.9
guidesymopt> initial guidesym value for identity orientation=    -19.49920963    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.63641935    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.88447823     iterations=    15 aa     -1.09165        -1.91996        0.294973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60027896     iterations=    10 aa     -2.57241        0.117972E-01     1.11150    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.88447823     iterations=    14 aa      1.03433       -0.953251        -2.73819    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09846681     iterations=     7 aa     0.115796         1.06603        -1.70059    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09846681     iterations=    20 aa      2.12970       -0.720271        0.468373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07576377     iterations=    15 aa     0.375835       -0.808456       -0.661771    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80714862     iterations=    13 aa    -0.315548        -1.22217        -2.52990    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09265658     iterations=    16 aa    -0.138077         2.45464        0.833999    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.88447823     iterations=    17 aa     -2.28890         1.17880        -1.26089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07576377     iterations=     8 aa     -2.19743        0.727666        0.481753    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63641935     iterations=     9 aa     0.139796        0.149711        -1.62191    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.88447823     iterations=    12 aa      1.06963       -0.984625E-01    -1.61587    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09265658     iterations=    18 aa      1.30417         1.90016        0.202616    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07576377     iterations=    23 aa    -0.210643        -1.00497        -1.84474    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09846681     iterations=    18 aa    -0.646027        0.675490       -0.103231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.46070804     iterations=     8 aa    -0.829141         1.52583        -2.38043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09846681     iterations=    16 aa      2.29027         1.12451         1.20321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63641935     iterations=     8 aa     0.175396        0.128553        -1.99472    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09846681     iterations=    13 aa     -1.03613       -0.749700         2.48897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63334910     iterations=    12 aa     0.396406        -3.19187       -0.288922    
guidesymopt> BEST orientation guidesym value     -22.88447823     for aa     -2.288900572         1.178800423        -1.260890077     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8708686     RMS=    0.6890694749E-02
guidesymcheck> mean and sd:         0.1688417399        0.3525372891 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7690769162        1.7690769162       -2.6091442763
guidesymcheck> mean and sd:         0.1556542839        0.3252370152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.7128091576        2.7810741482       -3.1563117535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72453 E=    -121.735319070383     steps=   54 RMS= 0.52388E-02 Markov E=    -121.870868581822     t=     4308.0
guidesymopt> initial guidesym value for identity orientation=    -19.43369787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.89526765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77084561     iterations=    13 aa     -1.59927       -0.428562        0.329657    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77084561     iterations=     7 aa      1.19620        -1.11633        -1.26038    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77084561     iterations=    16 aa    -0.206238         2.17740         2.35390    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.35233630     iterations=    12 aa     -2.70173        0.940776        0.927290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.52509530     iterations=     9 aa     0.966219        -1.65264        0.571655    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.26727740     iterations=    10 aa    -0.724204        -2.32801       -0.194492E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73693391     iterations=    18 aa      1.80905        -2.42363       -0.691436    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.20433557     iterations=    16 aa      1.82611        -1.21453        0.169770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97521046     iterations=    17 aa     -2.39209       -0.945629         1.15637    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.62715781     iterations=    20 aa      2.00896        -1.95129         1.44034    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97521046     iterations=    15 aa      1.40496         2.24050        -1.23618    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62549136     iterations=    15 aa      2.88370         1.44293        0.157268    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.62715781     iterations=    11 aa     -1.99732       -0.964211       -0.382327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05334961     iterations=    15 aa    -0.745088       -0.459127        0.247434    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.62715781     iterations=    10 aa     -2.14024         1.64005        -1.37588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20433557     iterations=    11 aa      1.34677        -1.73294       -0.194912    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97521046     iterations=    16 aa     -1.82940         1.30919        0.212557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20433557     iterations=    11 aa    -0.384375        0.903443       -0.794444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97521046     iterations=    18 aa     -1.02711       -0.925726        -2.85979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17095521     iterations=    17 aa     0.736488        -2.04806       -0.298014    
guidesymopt> BEST orientation guidesym value     -22.62715781     for aa     -2.140242032         1.640047065        -1.375883030     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7353191     RMS=    0.5238772112E-02
guidesymcheck> mean and sd:         0.2002231090        0.4005822309 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0678829325        2.0678829325       -2.8199059916
guidesymcheck> mean and sd:         0.2095213387        0.4365803048 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.0054250553        3.0347210587       -3.4811208678
      53        2.0797274777        3.2255804279       -2.7137258591
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72454 E=     -121.3328978841 steps=   73 RMS= 0.54687E-02                               t=     4308.1
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72455 E=     -121.7351809670 steps=   36 RMS= 0.54657E-02                               t=     4308.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72456 E=    -120.635085564467     steps=  140 RMS= 0.69806E-02 Markov E=    -121.735319070383     t=     4308.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72457 E=    -121.597945612988     steps=  114 RMS= 0.68695E-02 Markov E=    -121.735319070383     t=     4308.3
guidesymopt> initial guidesym value for identity orientation=    -19.64030906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.59002366    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12768260     iterations=    10 aa     -1.96019        -1.97559        -1.50807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01845901     iterations=    13 aa     -2.19108        0.699307        0.560440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84723331     iterations=     9 aa     -1.17233         2.08475       -0.709011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12221604     iterations=    11 aa    -0.992895        0.700216        -2.58087    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12221604     iterations=    18 aa     0.974893       -0.917345         2.87961    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.59002366     iterations=    24 aa    -0.940286         1.04116         2.70153    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01845901     iterations=     9 aa    -0.178376         2.32910       -0.694451    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62668969     iterations=     7 aa      1.23540        -1.39936         1.24974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98702649     iterations=     8 aa      1.23740        0.981706        0.879321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01845901     iterations=    12 aa      1.06861        0.402239         2.18866    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12768260     iterations=     9 aa     -1.13087       -0.281474         1.80968    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96431024     iterations=    12 aa     0.446390        -1.10647        0.320505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77543579     iterations=    18 aa    -0.354246         3.22169        0.605223E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.59002366     iterations=     9 aa     0.800451E-01     1.03163         1.29152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12768260     iterations=     8 aa     0.678099         1.15054        -2.40228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66870752     iterations=    10 aa     -2.81091        0.812910        0.567898E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12768260     iterations=     8 aa      2.18452         1.33944         1.34077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12221604     iterations=    15 aa    -0.105192       -0.927154         1.23208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59659602     iterations=    11 aa     0.900023       -0.797209E-01     2.86575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75653394     iterations=    10 aa    -0.352713         1.63084        0.164982    
guidesymopt> BEST orientation guidesym value     -22.59002366     for aa      1.497007123        -2.181568292         1.347711690     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5979456     RMS=    0.6869531050E-02
guidesymcheck> mean and sd:         0.2170596043        0.3825084521 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.3746925419        1.3746925419       -3.2468204021
      58        1.3916112694        1.3916112694       -3.0967899251
      32        1.4404861946        1.4404861946       -3.7983704642
guidesymcheck> suggest replacing atom       32 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72458 E=     -121.5983853981 steps=   38 RMS= 0.54556E-02                               t=     4308.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72459 E=     -121.3445052173 steps=   89 RMS= 0.75377E-02                               t=     4308.4
guidesymcheck> mean and sd:         0.1996147522        0.3503610934 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3364200083        2.7280312777       -2.9113254941
      53        1.4507926315        2.3967736915       -3.4484884427
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72460 E=     -121.2070570564 steps=   56 RMS= 0.61064E-02                               t=     4308.4
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72461 E=     -122.0523200802 steps=  131 RMS= 0.76654E-02                               t=     4308.5
guidesymcheck> new minimum improves the energy from     -121.5979456     to     -122.0523201    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72462 E=    -121.520086528733     steps=   72 RMS= 0.75087E-02 Markov E=    -122.052320080245     t=     4308.5
guidesymopt> initial guidesym value for identity orientation=    -19.60636040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00284852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63756961     iterations=    11 aa     0.926643       -0.247382         1.70756    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.00284852     iterations=    17 aa     -1.13401         2.38127         1.17410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96024923     iterations=     8 aa      1.29770        -1.24846        -1.31498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.66765748     iterations=     9 aa     -2.36421        0.411888        -1.01899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00284852     iterations=    13 aa     0.360662E-01   -0.982742         1.59444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56945052     iterations=     8 aa     -1.79303       -0.702022        -2.17157    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97176904     iterations=    30 aa     0.387081        -2.28447       -0.715331    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.66765748     iterations=    14 aa    -0.782955        -2.08353        0.474740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64734406     iterations=     6 aa    -0.230367        0.145760E-02    -1.25677    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97176904     iterations=    13 aa     0.530513         1.09318        -2.33793    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.66765748     iterations=    19 aa    -0.664677         1.09224         2.39533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00284852     iterations=    16 aa      2.20811        0.687362       -0.467033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83566730     iterations=    23 aa      1.22080        0.677930        -1.17128    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72669173     iterations=    11 aa    -0.872088       -0.887969       -0.922430E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97176904     iterations=    10 aa    -0.945778        0.201263        0.973200    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.66765748     iterations=     9 aa     0.675148        0.677577       -0.213026E-03
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93996660     iterations=    17 aa     -1.54802         1.74794       -0.905290E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96024923     iterations=     9 aa    -0.535190         1.94769        -2.10067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87757673     iterations=    18 aa      2.02759       -0.362985        0.769570    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.66765748     iterations=    13 aa      1.10720       -0.483987        -2.17201    
guidesymopt> BEST orientation guidesym value     -22.66765748     for aa    -0.6646766746         1.092241294         2.395334103     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0523201     RMS=    0.7508744868E-02
guidesymcheck> mean and sd:         0.1798084053        0.3406350317 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.4348766535        1.4348766535       -3.6441784563
      58        1.4349731893        1.4349731893       -3.1981628303
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72463 E=     -122.1000906077 steps=   48 RMS= 0.74745E-02                               t=     4308.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72464 E=     -121.7738476678 steps=   58 RMS= 0.49289E-02                               t=     4308.6
guidesymcheck> mean and sd:         0.1963157567        0.4426556428 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.5873835168        3.0222601703       -3.3364961759
      28        2.8325935224        3.4756543537       -3.1953724261
guidesymcheck> suggest replacing atom       28 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72465 E=     -121.4144210915 steps=   63 RMS= 0.72403E-02                               t=     4308.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72466 E=     -121.3605642604 steps=   72 RMS= 0.70275E-02                               t=     4308.7
guidesymcheck> new minimum improves the energy from     -122.0523201     to     -122.1000906    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72467 E=    -122.106191434082     steps=   57 RMS= 0.70310E-02 Markov E=    -122.100090607693     t=     4308.7
guidesymopt> initial guidesym value for identity orientation=    -19.48791318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25220200    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83271471     iterations=    23 aa     -1.39448        0.967806        -1.05916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.45554191     iterations=    11 aa    -0.632680         2.17004        -1.33405    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.56699593     iterations=    13 aa     0.865069       -0.331266        0.155325    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25220200     iterations=    11 aa     0.467745         1.10667        -2.21303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.42985586     iterations=     9 aa      2.07150        0.867586        0.524174    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.58833675     iterations=    17 aa     -1.58330        0.793353         3.23424    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.22739744     iterations=    10 aa      2.85071       -0.349419        -1.08913    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88020650     iterations=    17 aa    -0.961702         2.35327         1.32772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25220200     iterations=    14 aa     0.858190        -2.06889       -0.472053    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.42071978     iterations=    12 aa      2.04917       -0.521345       -0.584458E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90491741     iterations=    12 aa      2.56481         1.63262        -1.34014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90491741     iterations=    17 aa     0.892996       -0.140011         1.17398    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.56693175     iterations=    10 aa     -1.84017         2.59520       -0.146985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90491741     iterations=    13 aa     0.488102         2.46188       -0.944190    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88020650     iterations=    14 aa     -1.07311        0.398513E-02    -1.23943    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88020650     iterations=    18 aa    -0.715392         2.37669         1.25360    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88020650     iterations=    21 aa      2.24095        0.579183E-01   -0.740278    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88020650     iterations=    17 aa    -0.693423       -0.720988        0.234228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25220200     iterations=    12 aa     -2.06483        -1.96187        -1.44922    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.58833675     iterations=    18 aa     0.506775        0.826088        0.411059    
guidesymopt> BEST orientation guidesym value     -22.58833675     for aa     0.5067753299        0.8260884514        0.4110586412     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1061914     RMS=    0.7030967135E-02
guidesymcheck> mean and sd:         0.2245073052        0.4856684801 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.0226757569        3.0226757569       -3.3923411902
guidesymcheck> mean and sd:         0.2344739278        0.4785921380 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.9228320443        2.6142437793       -3.7035164376
      28        1.9762657434        4.9989415003       -3.3923411902
      58        2.0280309587        2.9605713335       -3.2262270669
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72468 E=     -121.6276113946 steps=   66 RMS= 0.73789E-02                               t=     4308.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72469 E=     -121.7120288280 steps=   68 RMS= 0.65830E-02                               t=     4308.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72470 E=    -122.043160297954     steps=   82 RMS= 0.57525E-02 Markov E=    -122.106191434082     t=     4308.9
guidesymopt> initial guidesym value for identity orientation=    -19.59513405    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99847057    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.69923341     iterations=    13 aa      2.52351        -1.60557         1.50756    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94134627     iterations=    21 aa     -1.39875         2.29250         1.20847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.55354766     iterations=     9 aa      1.08828         1.54183         1.26232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99847057     iterations=    21 aa      1.21267         1.30849        -2.53565    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62268772     iterations=     7 aa     0.283737E-01    0.314137E-01    -1.20357    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.69923341     iterations=    18 aa     0.256566        -2.36182        0.964797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70260651     iterations=    11 aa     -1.06605        0.939284       -0.410607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53118382     iterations=    10 aa     -1.67412        0.634380       -0.252489    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.61436833     iterations=    13 aa     -1.41451       -0.840697         1.15933    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71379035     iterations=    15 aa     0.814726        -1.57039        -1.72922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65540843     iterations=    19 aa    -0.337861         1.93689        0.673953E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99847057     iterations=     8 aa      1.40972        -1.29736        0.386679E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57042512     iterations=     9 aa      2.63667        -1.13743       -0.397078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31505477     iterations=    12 aa      2.26803         1.21419         1.22392    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.69923341     iterations=    26 aa     -1.67390         2.41391        -1.49789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94134627     iterations=    16 aa      2.38713        0.143608       -0.732890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94035120     iterations=    12 aa     -1.84410         1.20674        0.197366    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.69923341     iterations=    27 aa     -1.81764        -1.22895       -0.205385    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71093868     iterations=    11 aa     -1.49105        0.847714         1.67906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94134627     iterations=    12 aa    -0.573077       -0.651274        0.122470    
guidesymopt> BEST orientation guidesym value     -22.69923341     for aa     -1.817637286        -1.228952360       -0.2053846229     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0431603     RMS=    0.5752548999E-02
guidesymcheck> mean and sd:         0.2002478911        0.4331812904 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.5636674717        2.5636674717       -2.9232429312
guidesymcheck> mean and sd:         0.2239899348        0.5266847913 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.4719821663        2.9732409336       -3.3161085375
      28        2.9215048237        3.1117139427       -3.2066404563
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72471 E=     -122.0423501679 steps=   45 RMS= 0.67189E-02                               t=     4308.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72472 E=     -121.7501577860 steps=   64 RMS= 0.56333E-02                               t=     4309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72473 E=    -120.990801657082     steps=   72 RMS= 0.66793E-02 Markov E=    -122.043160297954     t=     4309.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72474 E=    -121.739545745115     steps=   94 RMS= 0.64371E-02 Markov E=    -122.043160297954     t=     4309.1
guidesymopt> initial guidesym value for identity orientation=    -19.62205875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.99218117    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.99218117     iterations=    16 aa    -0.497863        -2.20058        0.625268    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88318604     iterations=    10 aa    -0.383279       -0.867358E-02    -1.01007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26480933     iterations=    15 aa      1.90469        -1.15115        0.247523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99268960     iterations=     9 aa      1.42835        0.955511        -1.42825    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11874103     iterations=    21 aa     0.675013       -0.704704        0.279907    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11874103     iterations=    14 aa     0.765109         2.24916        -1.01359    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99268960     iterations=     8 aa      1.31823         1.04768        -1.30740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11874103     iterations=    18 aa     0.506300         2.27379       -0.909094    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03065496     iterations=    12 aa      1.75802        -2.41625        -1.35275    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62888901     iterations=     8 aa    -0.174005E-01    0.408116E-01     1.20130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.55395921     iterations=    10 aa      1.34296        -2.68731        0.359877    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11874103     iterations=    18 aa     0.331436       -0.925728       -0.492524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03065496     iterations=     9 aa      1.01782         2.06584        0.329974    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.99218117     iterations=     9 aa    -0.177004         1.09093         1.72744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03065496     iterations=    14 aa    -0.506219       -0.699881        0.279348    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11874103     iterations=    11 aa    -0.856213       -0.977213        -2.38831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.46977504     iterations=    15 aa    -0.479883        -1.29726        0.170429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03065496     iterations=    10 aa    -0.996724        0.252049        -1.93510    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.99218117     iterations=    12 aa    -0.371329E-01     1.06518         1.50187    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.99218117     iterations=    15 aa     0.452071        0.859759        0.555793    
guidesymopt> BEST orientation guidesym value     -22.99218117     for aa     0.4520710316        0.8597591032        0.5557928771     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7395457     RMS=    0.6437051786E-02
guidesymcheck> mean and sd:         0.1732791638        0.3707711607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9026650451        1.9026650451       -3.0084860330
guidesymcheck> mean and sd:         0.1902342080        0.4432116860 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.6576262800        3.9343487266       -3.4149566798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72475 E=    -121.738831905896     steps=   57 RMS= 0.78018E-02 Markov E=    -121.739545745115     t=     4309.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72476 E=    -121.739474019787     steps=   75 RMS= 0.67623E-02 Markov E=    -121.738831905896     t=     4309.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72477 E=    -120.760331280282     steps=   61 RMS= 0.69189E-02 Markov E=    -121.739474019787     t=     4309.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72478 E=    -121.739231080193     steps=   65 RMS= 0.66849E-02 Markov E=    -121.739474019787     t=     4309.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72479 E=    -120.642093006353     steps=  105 RMS= 0.73880E-02 Markov E=    -121.739231080193     t=     4309.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72480 E=    -121.474390431058     steps=   84 RMS= 0.50942E-02 Markov E=    -121.739231080193     t=     4309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72481 E=    -121.739345045913     steps=   75 RMS= 0.60206E-02 Markov E=    -121.739231080193     t=     4309.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72482 E=    -120.601580032639     steps=   92 RMS= 0.77892E-02 Markov E=    -121.739345045913     t=     4309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72483 E=    -121.739907353731     steps=   65 RMS= 0.46769E-02 Markov E=    -121.739345045913     t=     4309.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72484 E=    -121.138894812998     steps=  113 RMS= 0.67827E-02 Markov E=    -121.739907353731     t=     4309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72485 E=    -121.474350614197     steps=   61 RMS= 0.47643E-02 Markov E=    -121.739907353731     t=     4309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72486 E=    -120.675560026932     steps=   99 RMS= 0.54408E-02 Markov E=    -121.739907353731     t=     4309.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72487 E=    -121.815042914734     steps=   81 RMS= 0.77316E-02 Markov E=    -121.739907353731     t=     4309.7
guidesymopt> initial guidesym value for identity orientation=    -19.56229659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.59162098    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.39808109     iterations=    14 aa     0.675874        -1.42902         1.41580    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92546467     iterations=    19 aa     -1.14781        0.822104        -2.24258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.40886877     iterations=    11 aa    -0.103117        0.461406       -0.382823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90304545     iterations=    19 aa      2.39422       -0.615659        -1.10831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.59162098     iterations=    20 aa    -0.751729         1.07709         2.52466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89136114     iterations=    13 aa      2.30820       -0.437004E-01    0.716755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.67251630     iterations=    10 aa     -1.39461         1.03801         1.56817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79344939     iterations=    18 aa     0.957758       -0.292061        0.732405    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89136114     iterations=    21 aa      2.34029        0.317728        0.868179    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.59162098     iterations=    10 aa     0.605879        0.731319        0.190808    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.59162098     iterations=    10 aa     -2.29983         1.09122        -1.22595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95579585     iterations=     9 aa      1.18023        0.455910         2.56677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89136114     iterations=    10 aa     -1.00673       -0.702988         2.34384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54398760     iterations=    11 aa      1.52597        -1.49219        -1.51806    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.59162098     iterations=     8 aa     -2.01642       -0.929027       -0.384088    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.59162098     iterations=    18 aa     0.845393        0.454875       -0.520729    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63284088     iterations=    10 aa    -0.466213        0.618302        -2.64873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95579585     iterations=     8 aa     -2.30116        0.598260        0.824092    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.59162098     iterations=     9 aa     0.849460        0.448657       -0.534933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95579585     iterations=    16 aa     -2.46527        -1.33096         1.36366    
guidesymopt> BEST orientation guidesym value     -23.59162098     for aa     -2.016424635       -0.9290272317       -0.3840879563     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8150429     RMS=    0.7731587571E-02
guidesymcheck> mean and sd:         0.0880908075        0.3134249849 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.1437718326        1.1437718326       -3.5611654296
      32        1.2580553981        1.2580553981       -3.1197887926
      58        1.9301995681        1.9301995681       -3.0327981178
guidesymcheck> suggest replacing atom       58 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72488 E=     -121.4879863972 steps=   60 RMS= 0.70652E-02                               t=     4309.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72489 E=     -121.2946411076 steps=   43 RMS= 0.60930E-02                               t=     4309.8
guidesymcheck> mean and sd:         0.0841420042        0.2947680314 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.1106068523        1.1121791791       -3.4481534266
      32        1.1627712842        2.4208266823       -3.4140255512
      29        1.8059252518        1.8130041617       -2.8324712253
guidesymcheck> suggest replacing atom       29 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72490 E=     -121.4114439349 steps=   50 RMS= 0.52199E-02                               t=     4309.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72491 E=     -121.3136298080 steps=   52 RMS= 0.49176E-02                               t=     4309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72492 E=    -121.210439375058     steps=  126 RMS= 0.71915E-02 Markov E=    -121.815042914734     t=     4309.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72493 E=    -120.757228767327     steps=   84 RMS= 0.64775E-02 Markov E=    -121.815042914734     t=     4310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72494 E=    -120.169803342599     steps=  116 RMS= 0.72542E-02 Markov E=    -121.815042914734     t=     4310.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72495 E=    -120.158873526964     steps=   76 RMS= 0.54560E-02 Markov E=    -121.815042914734     t=     4310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72496 E=    -121.100392965101     steps=   57 RMS= 0.70095E-02 Markov E=    -121.815042914734     t=     4310.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72497 E=    -121.588339536203     steps=   90 RMS= 0.67602E-02 Markov E=    -121.815042914734     t=     4310.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72498 E=    -121.745574501395     steps=   85 RMS= 0.70446E-02 Markov E=    -121.815042914734     t=     4310.2
guidesymopt> initial guidesym value for identity orientation=    -19.38262566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.10468191    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74398081     iterations=     5 aa    -0.376131         2.12048        -1.94078    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67719698     iterations=     7 aa     0.576316         1.83432       -0.600835    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.10468191     iterations=    15 aa    -0.199132         1.09143         1.77836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.66007998     iterations=    16 aa    -0.364356         1.55242        -1.57711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01202098     iterations=    21 aa      2.19650        0.413504       -0.533035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66007998     iterations=     9 aa    -0.971562         1.05205       -0.753959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99025762     iterations=    24 aa     -1.37030        -2.74219         1.21992    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.50679089     iterations=    15 aa     0.461538E-01    0.131216       -0.977578    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99025762     iterations=    12 aa     -2.27098        0.759802        0.335178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80648374     iterations=    12 aa      1.87733       -0.673639         1.90708    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00649192     iterations=    11 aa      1.09838        -1.48816       -0.143441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.41742688     iterations=     7 aa     -1.05305        0.144157         2.29781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95178038     iterations=    24 aa      2.09480         1.30427         1.53553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.48008438     iterations=     6 aa      2.35533        0.609708        0.632231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60310537     iterations=    11 aa     0.290644         2.89928        0.457866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01202098     iterations=    18 aa     0.234731        -1.14520         2.01566    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74398081     iterations=    10 aa     0.226121        -2.00024        -2.18254    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01202098     iterations=    18 aa     0.494096        -1.16762         2.35703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80648374     iterations=    15 aa     0.709686E-01     1.56219        0.413875E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.25848764     iterations=    14 aa      1.20230         1.21837         2.27968    
guidesymopt> BEST orientation guidesym value     -23.10468191     for aa     0.9486763782        0.2809196501       -0.9008995364     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7455745     RMS=    0.7044575496E-02
guidesymcheck> mean and sd:         0.1333215351        0.3181978368 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.3255035364        1.3255035364       -3.2447218539
      29        1.4692173711        1.4692173711       -2.8217269272
guidesymcheck> suggest replacing atom       29 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72499 E=     -121.8898753550 steps=   76 RMS= 0.70957E-02                               t=     4310.3
guidesymcheck> suggest replacing atom       21 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72500 E=     -121.0947481710 steps=   79 RMS= 0.62165E-02                               t=     4310.3
guidesymcheck> mean and sd:         0.1444985245        0.3445289847 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.2409641421        2.1409072524       -3.0725586561
      58        1.4132827455        1.4323955851       -2.4081887128
guidesymcheck> suggest replacing atom       58 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72501 E=     -121.4296044222 steps=   58 RMS= 0.72466E-02                               t=     4310.4
guidesymcheck> suggest replacing atom       28 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72502 E=     -121.8132203643 steps=   37 RMS= 0.72318E-02                               t=     4310.4
guidesymcheck> new minimum improves the energy from     -121.7455745     to     -121.8898754    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72503 E=    -121.486879987029     steps=   59 RMS= 0.65062E-02 Markov E=    -121.889875355041     t=     4310.4
guidesymopt> initial guidesym value for identity orientation=    -19.55826281    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.63408495    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.36322217     iterations=    17 aa    -0.706760         2.61643        0.624096    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.03855685     iterations=    20 aa     0.581454        -1.08338         2.29915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.70301102     iterations=    19 aa    -0.592513       -0.934938        -2.47822    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.03855685     iterations=     9 aa      2.10390        0.772496       -0.489273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83419395     iterations=    16 aa     -1.72571         1.28258        0.207753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.51188642     iterations=    11 aa     -1.25931         1.52348        0.631976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.27400318     iterations=    11 aa    -0.263567         1.77419         2.40009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96111433     iterations=     8 aa    -0.536528        0.806438       -0.289033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96111433     iterations=    16 aa     -1.13494       -0.445893         2.17105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.57467065     iterations=    12 aa      1.84069        -1.47000       -0.241191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67811816     iterations=    18 aa     0.940561       -0.253284         1.63355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.36322217     iterations=     9 aa    -0.521101       -0.287998       -0.856630    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83419395     iterations=    14 aa     0.581351       -0.815438       -0.245675    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53693754     iterations=    14 aa    -0.461400       -0.512049E-01   -0.417077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77905394     iterations=    12 aa    -0.114825        -1.64039       -0.781746E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.50637608     iterations=     9 aa    -0.542388        0.134909         1.65840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75453684     iterations=    10 aa      1.27526        0.979578         1.01607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.53014784     iterations=    10 aa     0.309246         2.88321        0.484355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96111433     iterations=    13 aa    -0.188466        0.995428        -1.02240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75453684     iterations=    11 aa     -1.47536        0.808618       -0.784212    
guidesymopt> BEST orientation guidesym value     -20.03855685     for aa     0.5814538849        -1.083384627         2.299150868     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8898754     RMS=    0.6506168877E-02
guidesymcheck> mean and sd:         0.5654500947        0.5024210661 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        2.3185617436        2.3185617436       -3.6289451689
      11        2.5217419745        2.5217419745       -2.9845650923
guidesymcheck> suggest replacing atom       11 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72504 E=     -121.3889637438 steps=   57 RMS= 0.43769E-02                               t=     4310.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72505 E=     -121.2626492752 steps=   69 RMS= 0.78420E-02                               t=     4310.5
guidesymcheck> mean and sd:         0.5461655029        0.4323103571 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.8609656780        1.9393069345       -3.6149410024
      23        1.9347609519        2.0781769215       -3.3723365360
guidesymcheck> suggest replacing atom       23 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72506 E=     -121.8868169851 steps=   46 RMS= 0.73970E-02                               t=     4310.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72507 E=     -120.4401769328 steps=   45 RMS= 0.76031E-02                               t=     4310.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72508 E=    -120.376553713388     steps=   98 RMS= 0.73079E-02 Markov E=    -121.889875355041     t=     4310.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72509 E=    -120.843375443719     steps=   64 RMS= 0.52779E-02 Markov E=    -121.889875355041     t=     4310.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72510 E=    -120.456053801395     steps=  112 RMS= 0.58724E-02 Markov E=    -121.889875355041     t=     4310.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72511 E=    -121.028051963754     steps=   77 RMS= 0.60843E-02 Markov E=    -121.889875355041     t=     4310.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72512 E=    -120.754037353611     steps=  103 RMS= 0.77595E-02 Markov E=    -121.889875355041     t=     4310.8
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72513 E=    -121.886928197037     steps=   63 RMS= 0.65564E-02 Markov E=    -121.889875355041     t=     4310.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72514 E=    -121.419905399282     steps=  115 RMS= 0.76555E-02 Markov E=    -121.886928197037     t=     4310.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72515 E=    -121.177556041704     steps=   74 RMS= 0.46620E-02 Markov E=    -121.886928197037     t=     4311.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72516 E=    -120.728737835963     steps=   82 RMS= 0.78405E-02 Markov E=    -121.886928197037     t=     4311.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72517 E=    -120.907212542138     steps=   69 RMS= 0.77567E-02 Markov E=    -121.886928197037     t=     4311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72518 E=    -121.887803663269     steps=   71 RMS= 0.70978E-02 Markov E=    -121.886928197037     t=     4311.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72519 E=    -121.891266802577     steps=   60 RMS= 0.54120E-02 Markov E=    -121.887803663269     t=     4311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72520 E=    -121.457701939542     steps=  104 RMS= 0.51067E-02 Markov E=    -121.891266802577     t=     4311.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72521 E=    -121.141407145437     steps=  109 RMS= 0.75919E-02 Markov E=    -121.891266802577     t=     4311.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72522 E=    -119.696801648028     steps=  130 RMS= 0.78201E-02 Markov E=    -121.891266802577     t=     4311.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72523 E=    -120.175700268065     steps=   89 RMS= 0.64204E-02 Markov E=    -121.891266802577     t=     4311.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72524 E=    -120.528700282324     steps=  103 RMS= 0.66491E-02 Markov E=    -121.891266802577     t=     4311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72525 E=    -121.457376281857     steps=   95 RMS= 0.58151E-02 Markov E=    -121.891266802577     t=     4311.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72526 E=    -121.224201609784     steps=   89 RMS= 0.56973E-02 Markov E=    -121.891266802577     t=     4311.6
guidesymopt> initial guidesym value for identity orientation=    -19.98554929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66843430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05608805     iterations=    10 aa      1.18670         1.14773        0.564417    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.66843430     iterations=    13 aa      1.07983       -0.948427         2.76062    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.66843430     iterations=    13 aa     -2.19105         1.75884         1.46196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05608805     iterations=    13 aa      1.65810       -0.141786E-01   -0.627766    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25643600     iterations=    15 aa    -0.662239        0.891071       -0.331153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12671182     iterations=     7 aa     -2.04162       -0.183382E-01   -0.544903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04785279     iterations=    11 aa      1.67181       -0.379515         1.98583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04785279     iterations=    16 aa     -2.16421        0.368925         1.71796    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49143566     iterations=    10 aa     0.330364E-01     2.42152        0.935732    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38163232     iterations=    11 aa    -0.344206        -2.27798        0.657706    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38163232     iterations=    13 aa     -2.39231        0.186424       -0.924136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05608805     iterations=    10 aa      1.52819        -1.06342        -1.49815    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49512607     iterations=    18 aa    -0.314006        0.861414       -0.908844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89251124     iterations=    15 aa    -0.144198        0.404730        0.433473E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.38163232     iterations=    12 aa    -0.473509         1.05787         2.15881    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38163232     iterations=     9 aa    -0.798514        -2.10894        0.436364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49143566     iterations=    21 aa      2.34931       -0.354993       -0.830453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04785279     iterations=    13 aa    -0.814587        -1.22247        -1.16332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77896469     iterations=    10 aa    -0.697467        0.815176E-02    -2.58309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31814766     iterations=    10 aa      1.21173         1.16289         1.24924    
guidesymopt> BEST orientation guidesym value     -21.38163232     for aa     -2.392312105        0.1864243172       -0.9241359947     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2242016     RMS=    0.5697334388E-02
guidesymcheck> mean and sd:         0.3100098019        0.3065223892 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.2880847013        1.2880847013       -3.6790869399
      58        1.4838855268        1.4838855268       -3.0563211914
guidesymcheck> suggest replacing atom       58 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72527 E=     -121.3491121039 steps=   74 RMS= 0.48912E-02                               t=     4311.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72528 E=     -120.8427010171 steps=   67 RMS= 0.74904E-02                               t=     4311.7
guidesymcheck> mean and sd:         0.3224216053        0.3340513139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.7156832208        2.6817264941       -3.1605599616
guidesymcheck> new minimum improves the energy from     -121.2242016     to     -121.3491121    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72529 E=    -120.287955713220     steps=  102 RMS= 0.49124E-02 Markov E=    -121.349112103886     t=     4311.7
guidesymopt> initial guidesym value for identity orientation=    -20.02519486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.12748692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93554062     iterations=    11 aa     -1.09060        0.805183        0.336055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26959815     iterations=    17 aa      1.18208         1.85678        0.176559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22805857     iterations=     6 aa     0.510586         1.09983        -1.93472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.47933617     iterations=    11 aa      1.60697         1.59554        -1.86164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.57293253     iterations=     9 aa     0.893620       -0.782713        -1.08259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93554062     iterations=    10 aa     0.762917         1.49192        -1.96173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93554062     iterations=    12 aa     -1.03347        0.870777        0.227903    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46973037     iterations=     8 aa    -0.618737       -0.894086       -0.760685    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20932363     iterations=     7 aa     -2.83820        -1.15609       -0.554044E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20932363     iterations=     8 aa    -0.850582E-01    0.928900E-01     2.96537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22071025     iterations=    23 aa      1.29061        -1.85380       -0.206149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.64395316     iterations=     8 aa     0.234941        -1.52514        0.781781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26959815     iterations=    30 aa    -0.683165       -0.655841       -0.150642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10535173     iterations=    10 aa    -0.931803        0.757198        -2.14298    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.12748692     iterations=    13 aa     0.297788        0.939953        0.852469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37966619     iterations=    11 aa     -1.73752         1.24159        0.124921    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20932363     iterations=     8 aa     0.101617       -0.450226E-01    -2.48879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37966619     iterations=     8 aa    -0.470353        -1.19261        -2.18125    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.12748692     iterations=    17 aa      1.09034       -0.727640        -2.49688    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57293253     iterations=     7 aa     0.891501       -0.786297        -1.08863    
guidesymopt> BEST orientation guidesym value     -23.12748692     for aa      1.090343701       -0.7276404853        -2.496884604     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3491121     RMS=    0.4912357875E-02
guidesymcheck> mean and sd:         0.1602876955        0.3324332844 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      58        1.2406514127        1.2406514127       -3.4950042789
      28        1.2607177674        1.2607177674       -3.3435908262
      39        1.3923055785        1.3923055785       -2.8189547288
       9        1.4095209429        1.4095209429       -3.7421837463
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72530 E=     -120.3576892440 steps=   94 RMS= 0.75561E-02                               t=     4311.8
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72531 E=     -120.2460019377 steps=   60 RMS= 0.74360E-02                               t=     4311.9
guidesymcheck> mean and sd:         0.1511428816        0.3027135456 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.3952004150        1.4900287417       -3.4264182962
      39        1.4932108672        2.8855164457       -2.2192524067
guidesymcheck> suggest replacing atom       39 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72532 E=     -121.6830970496 steps=   64 RMS= 0.78470E-02                               t=     4311.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72533 E=     -120.2877094486 steps=   92 RMS= 0.74314E-02                               t=     4311.9
guidesymcheck> new minimum improves the energy from     -121.3491121     to     -121.6830970    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72534 E=    -121.015907786358     steps=  121 RMS= 0.57348E-02 Markov E=    -121.683097049553     t=     4312.0
guidesymopt> initial guidesym value for identity orientation=    -20.14022702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29635138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07257832     iterations=     5 aa     0.797796        -1.54302        -2.45699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15167384     iterations=     9 aa     -1.29463         1.51189        0.792964    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16034515     iterations=    11 aa      2.17996        0.910612        0.241649E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96550028     iterations=     7 aa     0.564453       -0.557739       -0.805883    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.31438301     iterations=    16 aa     -1.49622       -0.584403         2.00733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07257832     iterations=    13 aa     -1.90125       -0.310918       -0.314723    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16034515     iterations=    13 aa    -0.731351       -0.269024       -0.347118E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00360893     iterations=    10 aa     -1.55756       -0.431635        0.279762    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.46204609     iterations=    12 aa     -2.25939        0.121352        0.741702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39661606     iterations=    20 aa      1.27872         1.77779        0.110002    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15167384     iterations=    15 aa     0.933163       -0.935199         1.15909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19128492     iterations=    11 aa     -1.73698       -0.737560        -1.72506    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.88427605     iterations=    14 aa     0.369619        0.911050        0.691724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98343001     iterations=     8 aa    -0.893978         1.33714        -1.11745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39661606     iterations=    11 aa     -1.11590        0.223266        -1.90760    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31438301     iterations=    14 aa     0.172729        -1.94519       -0.877354    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.88427605     iterations=    10 aa     0.803419        0.541280       -0.399271    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.88427605     iterations=    25 aa     -2.27596       -0.261211       -0.765596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31270298     iterations=    12 aa      2.29337         1.11121         1.18266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46204609     iterations=    14 aa     0.894079       -0.427420        0.495195    
guidesymopt> BEST orientation guidesym value     -22.88427605     for aa     0.8034191519        0.5412803321       -0.3992714815     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6830970     RMS=    0.5734780984E-02
guidesymcheck> mean and sd:         0.1776944831        0.3232025890 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.2833438907        1.2833438907       -3.6314812234
       9        1.5694680746        1.5694680746       -3.7138987995
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72535 E=     -120.3744811062 steps=   46 RMS= 0.69892E-02                               t=     4312.1
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72536 E=     -121.2832630921 steps=  112 RMS= 0.78420E-02                               t=     4312.1
guidesymcheck> mean and sd:         0.1698852617        0.2969608295 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.0640992524        2.3474431431       -2.7162275336
      21        1.0650432327        1.3889474095       -3.3627533538
       9        1.3872686863        2.9567367609       -3.6775650624
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72537 E=     -121.2063118867 steps=   48 RMS= 0.62062E-02                               t=     4312.2
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72538 E=     -119.9451193795 steps=   49 RMS= 0.77102E-02                               t=     4312.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72539 E=    -120.012197332577     steps=  158 RMS= 0.58790E-02 Markov E=    -121.683097049553     t=     4312.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72540 E=    -121.679800595869     steps=   89 RMS= 0.75943E-02 Markov E=    -121.683097049553     t=     4312.3
guidesymopt> initial guidesym value for identity orientation=    -20.19823601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27914454    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76872805     iterations=    11 aa    -0.844526       -0.455385       -0.656281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27914454     iterations=    28 aa    -0.724188E-02    0.106582         2.13398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37034708     iterations=    18 aa     0.257405       -0.757468        -1.01194    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76872805     iterations=    25 aa     -1.03355       -0.728026E-01    -1.43239    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.57173412     iterations=    10 aa      2.39922        -1.66809         1.50667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65443196     iterations=    23 aa     0.819843         1.06282        -2.67934    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16096725     iterations=     9 aa     -1.62610        0.391447       -0.372819    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.57173412     iterations=    14 aa      1.11983       -0.352046        -2.01320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09759430     iterations=    12 aa    -0.457829       -0.530920        0.658547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65443196     iterations=    13 aa     -1.00918        0.390136E-02     1.35401    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94724767     iterations=     8 aa     -1.91187        -2.09182       -0.475582    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27914454     iterations=    17 aa     -3.03069       -0.432364       -0.558683E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76872805     iterations=    12 aa      2.21484        -1.58231        -1.37679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51694898     iterations=     8 aa    -0.496036        -1.14306        -2.22707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62191022     iterations=    11 aa     -1.46289       -0.154812         1.57978    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.57173412     iterations=    15 aa     0.572354        0.776922        0.241309    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62191022     iterations=    23 aa      2.06572        0.806505         1.55708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07103005     iterations=     6 aa      1.67136       -0.126209         2.29167    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76872805     iterations=     7 aa      2.28259        -1.37656        -1.33360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37034708     iterations=    16 aa     -2.46556        0.130398        0.606076    
guidesymopt> BEST orientation guidesym value     -22.57173412     for aa      1.119829300       -0.3520455760        -2.013198028     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6798006     RMS=    0.7594316593E-02
guidesymcheck> mean and sd:         0.2199970101        0.3950980862 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       9        1.4489533060        1.4489533060       -3.6651753831
      28        1.5034154486        1.5034154486       -3.7170312922
      29        1.9675992373        1.9675992373       -3.0470876217
guidesymcheck> suggest replacing atom       29 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72541 E=     -120.7014097906 steps=   90 RMS= 0.78337E-02                               t=     4312.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72542 E=     -120.6182133363 steps=   89 RMS= 0.76570E-02                               t=     4312.5
guidesymcheck> mean and sd:         0.2067980274        0.3428050596 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        1.3066611195        2.7556144255       -2.8154810766
      23        1.3555726173        2.3418570854       -3.0020401147
      28        1.4160465652        2.9194620138       -3.2843359265
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72543 E=     -119.8789284192 steps=   61 RMS= 0.58999E-02                               t=     4312.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72544 E=     -121.6423693762 steps=   72 RMS= 0.74684E-02                               t=     4312.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72545 E=    -120.990681966658     steps=   61 RMS= 0.69962E-02 Markov E=    -121.679800595869     t=     4312.6
guidesymopt> initial guidesym value for identity orientation=    -20.15936093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26312883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29201779     iterations=    15 aa     0.840969E-01    0.665537E-01   -0.148763    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.26312883     iterations=    14 aa     -1.48988        -1.61269        0.405731E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37396117     iterations=    10 aa     -1.64723        0.325220       -0.269278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80323317     iterations=    16 aa     0.125009        -3.54866        -1.33842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34337726     iterations=    24 aa      1.20377         1.22708        -1.18618    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.26312883     iterations=     8 aa     -2.37389        0.393734        -1.00435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29201779     iterations=    10 aa     -2.98762        0.747212       -0.137975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80323317     iterations=    12 aa      2.36388       -0.551775        -1.08729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37396117     iterations=    11 aa      1.24598       -0.926268        -1.00218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10095987     iterations=     6 aa     -1.07594       -0.937480        -1.63958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58648937     iterations=    12 aa      1.54188         2.31413        -1.15452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55130012     iterations=    14 aa     -1.32716        0.268608         1.09460    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.26312883     iterations=    12 aa     0.854350        0.439991       -0.578498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51651972     iterations=    10 aa    -0.931442        -1.11835         2.87577    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13625808     iterations=    11 aa    -0.165625       -0.221922         1.33657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37396117     iterations=    13 aa     0.996812         1.34070         1.50170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58648937     iterations=    11 aa     0.999441         2.46628        -1.04425    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71230619     iterations=    16 aa     0.506674         2.35493        -1.07395    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71230619     iterations=    10 aa     -1.90787         1.06836        0.302668    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.26312883     iterations=    13 aa    -0.521969E-01    -2.32704        0.820510    
guidesymopt> BEST orientation guidesym value     -22.26312883     for aa     -1.489881821        -1.612690975        0.4057305746E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9906820     RMS=    0.6996176168E-02
guidesymcheck> mean and sd:         0.2476842751        0.3931339474 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.5428065929        1.5428065929       -3.5956821596
       9        2.1742929780        2.1742929780       -3.3393661462
guidesymcheck> suggest replacing atom        9 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72546 E=     -119.9774161892 steps=   85 RMS= 0.60376E-02                               t=     4312.7
guidesymcheck> suggest replacing atom       54 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72547 E=     -120.9671100588 steps=   92 RMS= 0.55908E-02                               t=     4312.7
guidesymcheck> mean and sd:         0.2346873635        0.3429980293 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.2813170737        1.4557550638       -3.3826085364
      28        1.2866628714        2.5173491328       -3.7085447387
      29        1.3626842361        1.4226277666       -3.7327620632
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72548 E=     -120.0879650715 steps=  105 RMS= 0.57986E-02                               t=     4312.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72549 E=     -121.0647120182 steps=  101 RMS= 0.65404E-02                               t=     4312.8
guidesymcheck> new minimum improves the energy from     -120.9906820     to     -121.0647120    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72550 E=    -121.063986358609     steps=   70 RMS= 0.63313E-02 Markov E=    -121.064712018196     t=     4312.9
guidesymopt> initial guidesym value for identity orientation=    -20.12440218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72229253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31158223     iterations=    16 aa     0.941643E-01     3.21226       -0.674101E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19667082     iterations=    25 aa    -0.810609       -0.906184        -2.78465    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51410365     iterations=     8 aa    -0.932628       -0.323193       -0.815038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19667082     iterations=    19 aa     0.691606         2.47276       -0.975075    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99949872     iterations=    11 aa     0.153486        0.516695         1.19174    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31158223     iterations=    16 aa    -0.111890        0.693504E-01     3.13325    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.72229253     iterations=     9 aa     -2.32078       -0.113965       -0.827279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98386161     iterations=    11 aa      1.17818        0.420684         2.57732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98386161     iterations=    14 aa    -0.570866         2.18665       -0.258883    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20236783     iterations=    16 aa     -1.58849         1.46816       -0.799358E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54763832     iterations=     9 aa      1.80546       -0.129724       -0.797441E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70277751     iterations=     6 aa      1.18225        -1.24180         1.78396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31158223     iterations=     9 aa     -3.05453        0.581013       -0.122069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80686352     iterations=     6 aa     0.249691        0.352627         2.41176    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11745293     iterations=    15 aa     0.466951         1.85012         2.07697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51410365     iterations=    10 aa    -0.611550       -0.738341        0.189552    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.72229253     iterations=    12 aa     -1.79251        -1.27272       -0.218786    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.72229253     iterations=    18 aa    -0.365150        -2.24170        0.658551    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15176992     iterations=     7 aa      2.26812        0.837251       -0.764139E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70277751     iterations=     8 aa    -0.658168         1.71511         1.05915    
guidesymopt> BEST orientation guidesym value     -21.72229253     for aa     -2.291706208       -0.2412269339       -0.7712709815     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0639864     RMS=    0.6331284664E-02
guidesymcheck> mean and sd:         0.2999759388        0.3813467754 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        1.4850760295        1.4850760295       -3.5995725384
       9        1.5512200607        1.5512200607       -3.6223997533
      28        1.5983174877        1.5983174877       -3.3023006265
guidesymcheck> suggest replacing atom       28 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72551 E=     -120.5884611544 steps=  110 RMS= 0.72477E-02                               t=     4313.0
guidesymcheck> suggest replacing atom       54 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72552 E=     -120.5423986939 steps=   78 RMS= 0.74333E-02                               t=     4313.0
guidesymcheck> mean and sd:         0.3016881256        0.3903372593 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5847042823        2.3468815077       -2.9562089876
       9        1.9882088629        3.5394289236       -3.0785319609
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72553 E=     -120.3415782610 steps=  147 RMS= 0.56646E-02                               t=     4313.1
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72554 E=     -121.0633177190 steps=   52 RMS= 0.63878E-02                               t=     4313.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72555 E=    -121.031410683043     steps=   68 RMS= 0.79245E-02 Markov E=    -121.063986358609     t=     4313.2
guidesymopt> initial guidesym value for identity orientation=    -20.29109530    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45696849    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45696849     iterations=     8 aa    -0.412877E-01    0.888838E-01     2.30226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35284429     iterations=     9 aa     -1.01838       -0.427367E-01     1.49089    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.63034361     iterations=    12 aa      1.65793        -2.10749         1.37402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45696849     iterations=    14 aa     -2.50313         1.88529       -0.121550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.55344308     iterations=     8 aa    -0.467725        -1.36957       -0.954028E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.66716724     iterations=     9 aa    -0.424536        -2.18310         1.36479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89775869     iterations=    13 aa    -0.367540        -2.77835       -0.229318    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13701616     iterations=    19 aa    -0.200227       -0.941035        -1.79183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.55344308     iterations=    10 aa      1.04313         1.36583       -0.490523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15767828     iterations=    13 aa     -1.86771         1.08332        0.207124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88805782     iterations=    11 aa      1.91932       -0.873685         1.32513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13701616     iterations=    17 aa     0.300023       -0.793358       -0.729390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35284429     iterations=     9 aa     0.477330E-01     1.02998        -1.56817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.42611413     iterations=    15 aa     0.896677        0.963274         1.79096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01724696     iterations=    11 aa      1.48930        0.189980        0.267019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35284429     iterations=    14 aa    -0.959671        -1.02234         2.83631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40899156     iterations=    11 aa    -0.396460       -0.827793        0.847670    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63034361     iterations=    14 aa      1.73451        -2.07397         1.39063    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13701616     iterations=    13 aa     0.839059       -0.229712         1.04225    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40899156     iterations=    14 aa    -0.936955       -0.702411E-01    -1.10580    
guidesymopt> BEST orientation guidesym value     -21.63034361     for aa      1.657934829        -2.107494936         1.374020946     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0314107     RMS=    0.7924505947E-02
guidesymcheck> mean and sd:         0.3375475310        0.4869163330 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.8982263647        1.8982263647       -3.3004077419
      54        2.6445621949        2.6445621949       -3.5766546375
guidesymcheck> suggest replacing atom       54 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72556 E=     -119.3216621463 steps=   56 RMS= 0.69464E-02                               t=     4313.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72557 E=     -120.6961279663 steps=   51 RMS= 0.60601E-02                               t=     4313.3
guidesymcheck> mean and sd:         0.2993236402        0.3847129478 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.5904265132        2.1850930033       -3.4912571343
       9        1.8881972576        3.5358370975       -3.7637727751
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72558 E=     -119.2313060518 steps=  112 RMS= 0.70696E-02                               t=     4313.3
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72559 E=     -120.9875549721 steps=   48 RMS= 0.53913E-02                               t=     4313.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72560 E=    -121.333454833338     steps=   61 RMS= 0.74631E-02 Markov E=    -121.031410683043     t=     4313.4
guidesymopt> initial guidesym value for identity orientation=    -19.95395662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.93053205    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06115443     iterations=     7 aa     0.109426       -0.469684E-01    -2.53854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23304326     iterations=    12 aa     0.252565       -0.997959        -1.17847    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23304326     iterations=    16 aa     -2.14522        -1.38339         1.26938    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23304326     iterations=    17 aa     0.592147       -0.772024       -0.434903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23304326     iterations=    15 aa     0.442946       -0.888293       -0.786844    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48057907     iterations=    11 aa    -0.133431E-01    -1.01869         1.65707    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85210008     iterations=    11 aa      1.33861       -0.703579       -0.785162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48083416     iterations=    21 aa     -1.03454         2.35616         1.22724    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.93053205     iterations=    17 aa     -1.35032        0.874542         3.10886    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48057907     iterations=    10 aa     0.950041         2.09292        0.512528    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92314741     iterations=    10 aa     -1.17762       -0.678539        -2.64441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45588764     iterations=     7 aa     0.290569         1.07310        -1.95514    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.93053205     iterations=    15 aa    -0.319349        -2.27294        0.691801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48083416     iterations=     9 aa    -0.848531       -0.416513       -0.527874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48057907     iterations=    17 aa     -1.29097         2.38337         1.28358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.64937641     iterations=    11 aa     -1.80720       -0.949827         1.78901    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87214991     iterations=    14 aa     -1.76661        0.534788E-01     2.27800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48083416     iterations=    18 aa    -0.717435       -0.597373       -0.873219E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45588764     iterations=     6 aa     -1.06208       -0.483985         2.17954    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.93053205     iterations=    13 aa     -1.96104        -1.04863       -0.337043    
guidesymopt> BEST orientation guidesym value     -21.93053205     for aa     -1.961035627        -1.048632694       -0.3370428141     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3334548     RMS=    0.7463070459E-02
guidesymcheck> mean and sd:         0.2742554948        0.3427274519 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2860464923        0.3814781147 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9411155581        3.2373351961       -3.4701325286
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72561 E=    -121.114851301050     steps=  105 RMS= 0.68879E-02 Markov E=    -121.333454833338     t=     4313.5
guidesymopt> initial guidesym value for identity orientation=    -20.00111679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.55530838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90555947     iterations=    18 aa      1.85534         1.72826        -1.28252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.51275779     iterations=     9 aa      1.59734       -0.445464         1.17758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50262037     iterations=     9 aa     -1.24682         2.39904         1.27298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90555947     iterations=     8 aa    -0.377934        -1.01191        -1.43011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50262037     iterations=    22 aa      2.27591        -1.11478        -1.08760    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05605165     iterations=    13 aa     -1.61351         2.70981       -0.839593E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05605165     iterations=     8 aa     0.637239E-01   -0.436640E-01    -2.76539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81831963     iterations=     9 aa     0.560560         1.31975        0.649994    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.55530838     iterations=    12 aa      1.07224       -0.405564        -2.09879    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71448768     iterations=     7 aa     -1.05732        0.876586        -1.21019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36620679     iterations=    12 aa      1.71032        -1.39778        0.920002E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36620679     iterations=     7 aa     -1.86997        -2.05825        -1.40194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50262037     iterations=    18 aa     0.748352         2.20218        0.615048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36620679     iterations=     9 aa    -0.469359        0.821547       -0.525432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90555947     iterations=    14 aa     0.990663       -0.409021         1.37324    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85733435     iterations=     8 aa      1.66756        0.154728       -0.102585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36620679     iterations=    12 aa     0.196844         1.07395        -1.80290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50262037     iterations=    20 aa     -1.18596         2.41280         1.26040    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72817848     iterations=     6 aa      1.09456        0.858190         1.44415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63197026     iterations=    10 aa     0.845442         1.49450       -0.177049    
guidesymopt> BEST orientation guidesym value     -21.55530838     for aa     0.6206411400        -2.387273813         1.058660020     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1148513     RMS=    0.6887890988E-02
guidesymcheck> mean and sd:         0.2920731954        0.3128272319 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.2958993076        1.2958993076       -3.7064979529
guidesymcheck> mean and sd:         0.3205086134        0.3736071152 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7951984014        2.9000811534       -3.5479406223
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72562 E=    -121.462524065234     steps=   81 RMS= 0.60630E-02 Markov E=    -121.114851301050     t=     4313.5
guidesymopt> initial guidesym value for identity orientation=    -20.01460639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.43690458    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75298327     iterations=     9 aa      2.17506        0.754183        -1.68313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62026017     iterations=     7 aa    -0.826846         1.64122         1.14074    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.43690458     iterations=    14 aa     -2.26352       -0.386283       -0.700991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74681311     iterations=    12 aa      1.98802         2.11970        0.173808    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.43690458     iterations=    16 aa    -0.990993        0.989888         2.75651    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.43690458     iterations=    15 aa    -0.888173         1.01701         2.64603    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.43690458     iterations=    14 aa     -2.12246         1.74261        -1.39153    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74681311     iterations=    11 aa    -0.215658       -0.149461        0.527149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11737154     iterations=     7 aa      1.12963         3.00763       -0.135251E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.58393337     iterations=     7 aa      2.20515         1.51417       -0.509091    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.43690458     iterations=    12 aa      1.09925       -0.367759        -2.07030    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.43690458     iterations=    14 aa     -2.37119        0.834806        -1.16670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87151501     iterations=    16 aa     0.180482         2.42313        -2.18787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43487634     iterations=    25 aa     0.293688E-01    -2.33874       -0.883857    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22341843     iterations=     8 aa     -2.31256       -0.995955         1.07928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75298327     iterations=     7 aa      1.08622       -0.906371         1.32642    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83587601     iterations=    15 aa      1.60058       -0.728962        -1.95877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97633339     iterations=     9 aa     -2.13945        0.981907        0.767966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87151501     iterations=     9 aa     0.782119        -1.58622        -1.77156    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.43690458     iterations=    13 aa     -1.54817         2.62790        -1.48831    
guidesymopt> BEST orientation guidesym value     -22.43690458     for aa     -2.263524719       -0.3862831688       -0.7009908335     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4625241     RMS=    0.6063040698E-02
guidesymcheck> mean and sd:         0.2245089752        0.3558430443 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.5105174381        1.5105174381       -3.7573608264
       9        1.6701283665        1.6701283665       -3.3808034065
guidesymcheck> suggest replacing atom        9 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72563 E=     -120.7618993399 steps=   58 RMS= 0.72016E-02                               t=     4313.6
guidesymcheck> suggest replacing atom       21 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72564 E=     -120.9333213917 steps=   45 RMS= 0.64002E-02                               t=     4313.6
guidesymcheck> mean and sd:         0.2261447481        0.3512507957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7215437152        3.3916720818       -3.0315774051
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72565 E=    -120.383041855384     steps=   86 RMS= 0.78565E-02 Markov E=    -121.462524065234     t=     4313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72566 E=    -120.883353237092     steps=   55 RMS= 0.76075E-02 Markov E=    -121.462524065234     t=     4313.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72567 E=    -121.105781248701     steps=   60 RMS= 0.78905E-02 Markov E=    -121.462524065234     t=     4313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72568 E=    -120.933132624985     steps=   78 RMS= 0.69080E-02 Markov E=    -121.462524065234     t=     4313.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72569 E=    -119.613218633812     steps=  121 RMS= 0.61987E-02 Markov E=    -121.462524065234     t=     4313.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72570 E=    -121.301936821181     steps=   77 RMS= 0.71219E-02 Markov E=    -121.462524065234     t=     4313.9
guidesymopt> initial guidesym value for identity orientation=    -20.00011005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58543992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73691931     iterations=     7 aa      1.27202        0.566512       -0.699332    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.58543992     iterations=    15 aa    -0.983715        0.966949         2.75774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80298635     iterations=    12 aa     0.423878       -0.878929        0.106125    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25242712     iterations=    14 aa     -1.11742        0.425486        -2.08271    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.58543992     iterations=    16 aa     -2.20025       -0.612709       -0.601557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01222683     iterations=     8 aa     -1.42068        -2.79309       -0.223301E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.55094757     iterations=    13 aa      1.52540        -1.64337        0.350811    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.58543992     iterations=    14 aa      1.05044       -0.663842E-01    -1.63552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25242712     iterations=    15 aa      2.28084        0.194891       -0.773904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77741333     iterations=    10 aa     0.444423        -1.94630        -2.02429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.27467183     iterations=    20 aa      1.31151        -1.18017         1.81187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77741333     iterations=     8 aa      1.37380        0.805053        0.810869    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.55725192     iterations=     9 aa      2.09549         1.03908        -1.53064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.27467183     iterations=     7 aa    -0.892642        -1.17828       -0.539766    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77741333     iterations=    11 aa     -1.11725        -1.39140         1.32478    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01134909     iterations=    13 aa     0.341705         1.19156        -2.05801    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.58543992     iterations=    12 aa     0.374523        -2.37175        0.940983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25242712     iterations=     9 aa    -0.165947        -1.01260         1.14079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70652266     iterations=    12 aa     -2.11550        0.556418        0.241411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01222683     iterations=    11 aa     0.795493E-02    0.177659E-01    -2.03271    
guidesymopt> BEST orientation guidesym value     -22.58543992     for aa     -2.039617357       -0.9473041604       -0.4291691195     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3019368     RMS=    0.7121907954E-02
guidesymcheck> mean and sd:         0.2230014598        0.3857787745 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.5429481424        1.5429481424       -3.7328470857
      21        1.5807137647        1.5807137647       -3.4384812608
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72571 E=     -121.3891642018 steps=   69 RMS= 0.78401E-02                               t=     4314.0
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72572 E=     -120.4224148685 steps=   62 RMS= 0.68264E-02                               t=     4314.0
guidesymcheck> mean and sd:         0.2199477911        0.3858439805 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.9355344679        2.0855553870       -2.6851341012
guidesymcheck> new minimum improves the energy from     -121.3019368     to     -121.3891642    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72573 E=    -121.682479492698     steps=  100 RMS= 0.65499E-02 Markov E=    -121.389164201791     t=     4314.1
guidesymopt> initial guidesym value for identity orientation=    -19.70853514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.57135312    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.57135312     iterations=    11 aa    -0.968182        0.994098         2.75956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.35990813     iterations=     8 aa     -1.20381        -2.56931        0.519624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.42469813     iterations=     9 aa      1.91948        0.118226         1.66257    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.57135312     iterations=    12 aa    -0.225804E-01     1.02897         1.45600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93071664     iterations=     7 aa     -1.05223         1.52036        -1.39605    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93071664     iterations=     9 aa     -1.07084        -1.53133         1.45099    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82101494     iterations=    13 aa    -0.229365        0.260967        -2.14959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13587900     iterations=    15 aa    -0.391566        0.882918       -0.824518    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.47513908     iterations=     7 aa     -1.33902         2.45467       -0.185379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.24539897     iterations=    13 aa    -0.571437       -0.171404E-01    0.955070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73441374     iterations=     7 aa    -0.819889        -1.12054        -1.21565    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.57135312     iterations=    15 aa      1.06873       -0.698755        -2.49466    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76959793     iterations=     9 aa     0.982442E-01   -0.131571E-01     2.76131    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73441374     iterations=     9 aa     0.396307         1.83296       -0.411749    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93071664     iterations=     8 aa     -1.01185         1.56586        -1.43934    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41564565     iterations=    11 aa      1.73692         1.33006       -0.202269    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41564565     iterations=     9 aa    -0.991313       -0.230636        -1.10762    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04059224     iterations=     9 aa    -0.347365        -1.11849        -2.00471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13587900     iterations=    14 aa      2.07696       -0.813508        0.369505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.29185775     iterations=     7 aa      1.46150         1.71308        -1.74525    
guidesymopt> BEST orientation guidesym value     -22.57135312     for aa    -0.9206430665        -2.038532662        0.3800919537     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6824795     RMS=    0.6549931045E-02
guidesymcheck> mean and sd:         0.2176915189        0.3628583218 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.3257468743        1.3257468743       -3.4062529470
       9        1.5204175365        1.5204175365       -2.9096890958
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72574 E=     -120.6672391888 steps=   64 RMS= 0.63472E-02                               t=     4314.1
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72575 E=     -120.1704955579 steps=   93 RMS= 0.68184E-02                               t=     4314.2
guidesymcheck> mean and sd:         0.2127584172        0.3516090158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5243087601        2.8500556344       -2.7968792636
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72576 E=    -120.678567681862     steps=  116 RMS= 0.78866E-02 Markov E=    -121.682479492698     t=     4314.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72577 E=    -121.062744415382     steps=   94 RMS= 0.62232E-02 Markov E=    -121.682479492698     t=     4314.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72578 E=    -121.010109392298     steps=   74 RMS= 0.68019E-02 Markov E=    -121.682479492698     t=     4314.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72579 E=    -121.682659693967     steps=   84 RMS= 0.70653E-02 Markov E=    -121.682479492698     t=     4314.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72580 E=    -120.421576880253     steps=   94 RMS= 0.64197E-02 Markov E=    -121.682659693967     t=     4314.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72581 E=    -119.921266333356     steps=  101 RMS= 0.76880E-02 Markov E=    -121.682659693967     t=     4314.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72582 E=    -121.683296430082     steps=   64 RMS= 0.53575E-02 Markov E=    -121.682659693967     t=     4314.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72583 E=    -120.189079034787     steps=  104 RMS= 0.75566E-02 Markov E=    -121.683296430082     t=     4314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72584 E=    -121.546412770737     steps=  104 RMS= 0.74362E-02 Markov E=    -121.683296430082     t=     4314.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72585 E=    -121.682695490350     steps=   78 RMS= 0.71001E-02 Markov E=    -121.683296430082     t=     4314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72586 E=    -121.683197710567     steps=   85 RMS= 0.63461E-02 Markov E=    -121.682695490350     t=     4314.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72587 E=    -121.683258772551     steps=   65 RMS= 0.60683E-02 Markov E=    -121.683197710567     t=     4314.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72588 E=    -120.504431912465     steps=   64 RMS= 0.58508E-02 Markov E=    -121.683258772551     t=     4314.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72589 E=    -121.683336030577     steps=   71 RMS= 0.53338E-02 Markov E=    -121.683258772551     t=     4314.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72590 E=    -121.663217923202     steps=   83 RMS= 0.57548E-02 Markov E=    -121.683336030577     t=     4314.9
guidesymopt> initial guidesym value for identity orientation=    -19.96180730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.66112933    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13181843     iterations=    16 aa      2.32910        0.608196         1.03087    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.66112933     iterations=     8 aa      1.06817       -0.267156        -1.91261    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13181843     iterations=    16 aa     0.671960         1.12872        -2.49518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71326430     iterations=     6 aa      1.65289        0.584171        0.956995    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.66112933     iterations=     7 aa    -0.291500         1.06062         1.90739    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96567190     iterations=    12 aa     0.607225       -0.589952       -0.125112    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.66112933     iterations=    10 aa    -0.336698        -2.28226        0.672348    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.66112933     iterations=    10 aa     -2.33801         1.07581        -1.20662    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96567190     iterations=     9 aa     -1.99650         1.14762        0.188354    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13181843     iterations=    11 aa    -0.427625        0.881777       -0.738556    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96567190     iterations=    18 aa    -0.466768        -1.01748        -2.39362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.41230717     iterations=    10 aa      1.52731        0.898711        -1.00748    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.66112933     iterations=    15 aa     0.841292        0.419033       -0.623471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79276361     iterations=     8 aa    -0.259339        0.193258        -1.75638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96420950     iterations=    10 aa     0.251189E-03    0.845676E-02   -0.550917    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79276361     iterations=    18 aa      2.78496        0.644446       -0.691419E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24890829     iterations=    11 aa    -0.626787       -0.726340        0.440410E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82793766     iterations=    10 aa      1.77727        -1.70345         1.99125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79276361     iterations=    17 aa     0.392700        -3.11920       -0.444782    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24890829     iterations=    16 aa    -0.955416       -0.302916       -0.970645    
guidesymopt> BEST orientation guidesym value     -22.66112933     for aa    -0.2915001549         1.060622381         1.907386939     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6632179     RMS=    0.5754845228E-02
guidesymcheck> mean and sd:         0.1843973222        0.3260402420 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.2261862199        1.2261862199       -3.4803140684
      53        1.3352755508        1.3352755508       -3.2889636247
guidesymcheck> suggest replacing atom       53 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72591 E=     -121.1986052958 steps=  108 RMS= 0.64348E-02                               t=     4315.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72592 E=     -122.2414785384 steps=  105 RMS= 0.70575E-02                               t=     4315.1
guidesymcheck> mean and sd:         0.1827790230        0.3255315342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5719439269        2.5499850136       -2.7820576233
guidesymcheck> new minimum improves the energy from     -121.6632179     to     -122.2414785    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72593 E=    -122.241374141539     steps=   84 RMS= 0.69173E-02 Markov E=    -122.241478538365     t=     4315.1
guidesymopt> initial guidesym value for identity orientation=    -20.04448679    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.48865055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90814452     iterations=     8 aa    -0.898168         1.67677        0.553472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58014739     iterations=     8 aa      2.84990        0.763090         1.13010    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90952977     iterations=    11 aa     0.128395         1.02510        -1.08346    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17045165     iterations=    10 aa     -2.39510        0.548611E-01    0.686580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21590748     iterations=     6 aa     0.135568         1.55765       -0.296377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26789782     iterations=     8 aa     -1.08243        0.119989        -1.74148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26789782     iterations=    13 aa    -0.238980         2.34660        0.887350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81101017     iterations=     8 aa    -0.805257       -0.512249        0.248018    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.48865055     iterations=    25 aa     -2.13786       -0.750016       -0.516486    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.48865055     iterations=     8 aa     0.140314        0.973983         1.13882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17045165     iterations=    21 aa     -2.37436       -0.960126         1.02914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66455222     iterations=    10 aa     0.811112        -3.12924       -0.570024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90814452     iterations=    10 aa     0.381264E-01    -1.27700       -0.101581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90814452     iterations=    14 aa      1.24212         1.56907        -1.02157    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.48865055     iterations=    10 aa     0.269235        -2.37456        0.914257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54379738     iterations=     8 aa    -0.517860         1.47228       -0.240133    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04551743     iterations=    14 aa    -0.882043        0.568647        0.183941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26789782     iterations=     8 aa      2.25638        -1.43872        -1.34464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90814452     iterations=    11 aa     0.250879         1.85923       -0.307947    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81101017     iterations=    14 aa    -0.881131        0.794752        -2.11660    
guidesymopt> BEST orientation guidesym value     -22.48865055     for aa     -2.391077024        0.2034603350       -0.9361616759     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2413741     RMS=    0.6917279858E-02
guidesymcheck> mean and sd:         0.2375721934        0.3929095620 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.6217345251        1.6217345251       -3.9287020681
      58        1.6503855012        1.6503855012       -3.0609849659
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72594 E=     -121.5416762300 steps=   45 RMS= 0.60914E-02                               t=     4315.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72595 E=     -121.0734899969 steps=   79 RMS= 0.46190E-02                               t=     4315.2
guidesymcheck> mean and sd:         0.2653792876        0.4700667021 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.9706466417        3.5923811668       -3.1342138950
      29        2.0053074295        2.2824957003       -3.4643408807
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72596 E=     -121.6167050776 steps=   67 RMS= 0.74163E-02                               t=     4315.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72597 E=     -120.8428729432 steps=   55 RMS= 0.52860E-02                               t=     4315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72598 E=    -120.842289836619     steps=   64 RMS= 0.76407E-02 Markov E=    -122.241374141539     t=     4315.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72599 E=    -122.185300433940     steps=  122 RMS= 0.73716E-02 Markov E=    -122.241374141539     t=     4315.4
guidesymopt> initial guidesym value for identity orientation=    -20.14029295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.62676863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19998455     iterations=    13 aa     0.324026        -1.94116         1.36483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44927857     iterations=    15 aa    -0.734784       -0.591386       -0.295643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14683698     iterations=    21 aa    -0.335323E-02   -0.170703E-01   -0.832056E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29436432     iterations=    13 aa    -0.174865         2.39058       -0.800447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90087305     iterations=     9 aa     0.255849        -1.96929        -1.61177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03515860     iterations=    17 aa     -1.66097         1.19725         1.14172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14683698     iterations=    12 aa     0.224896E-01   -0.869902E-02     2.70808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14683698     iterations=    10 aa     0.815911E-01    -3.15765       -0.486887E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31921284     iterations=    13 aa    -0.467861E-01     1.57615       -0.835253E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99427353     iterations=    11 aa     0.898963        -1.44948        -1.53690    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44927857     iterations=    19 aa    -0.793307       -0.521139       -0.473924    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.62676863     iterations=    11 aa      2.19226        -1.83499         1.43916    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19998455     iterations=    12 aa     -1.92446        0.326634        -1.32231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99245241     iterations=     8 aa     0.664397        -2.09929       -0.132485    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90087305     iterations=    11 aa      1.56204       -0.611704       -0.865147E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44927857     iterations=    10 aa      1.13938       -0.922656         2.88422    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.62676863     iterations=    13 aa      1.04174       -0.897879        -2.72255    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.62676863     iterations=     9 aa    -0.616152         1.06130         2.33632    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.62676863     iterations=    13 aa      1.32235        -2.24438         1.26450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44927857     iterations=    10 aa     -1.09042        0.188323        -1.84427    
guidesymopt> BEST orientation guidesym value     -22.62676863     for aa      1.322354932        -2.244375080         1.264496722     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1853004     RMS=    0.7371571009E-02
guidesymcheck> mean and sd:         0.2436688619        0.3899384445 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.4627589816        1.4627589816       -3.0550731717
      39        1.6206621433        1.6206621433       -3.9402665103
guidesymcheck> suggest replacing atom       39 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72600 E=     -121.0725384209 steps=   93 RMS= 0.75889E-02                               t=     4315.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72601 E=     -121.5421116661 steps=   36 RMS= 0.56002E-02                               t=     4315.5
guidesymcheck> mean and sd:         0.2619282292        0.4427905236 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.7821424689        3.4028046122       -3.8869422586
      29        2.2330772049        2.4904576044       -2.5801794994
guidesymcheck> suggest replacing atom       29 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72602 E=     -121.6166757643 steps=   66 RMS= 0.55003E-02                               t=     4315.5
guidesymcheck> suggest replacing atom       39 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72603 E=     -122.1849616633 steps=   68 RMS= 0.74256E-02                               t=     4315.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72604 E=    -120.987298973505     steps=  118 RMS= 0.79576E-02 Markov E=    -122.185300433940     t=     4315.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72605 E=    -121.381512543589     steps=  164 RMS= 0.74565E-02 Markov E=    -122.185300433940     t=     4315.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72606 E=    -119.793595391282     steps=  119 RMS= 0.68105E-02 Markov E=    -122.185300433940     t=     4315.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72607 E=    -122.185716821412     steps=   73 RMS= 0.73457E-02 Markov E=    -122.185300433940     t=     4315.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72608 E=    -120.557137031196     steps=   71 RMS= 0.79687E-02 Markov E=    -122.185716821412     t=     4315.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72609 E=    -122.185567168566     steps=   84 RMS= 0.66602E-02 Markov E=    -122.185716821412     t=     4316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72610 E=    -120.058750851469     steps=  120 RMS= 0.70515E-02 Markov E=    -122.185567168566     t=     4316.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72611 E=    -118.978990678294     steps=   79 RMS= 0.63926E-02 Markov E=    -122.185567168566     t=     4316.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72612 E=    -120.802620235319     steps=   84 RMS= 0.70894E-02 Markov E=    -122.185567168566     t=     4316.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72613 E=    -122.216222436829     steps=   54 RMS= 0.76151E-02 Markov E=    -122.185567168566     t=     4316.1
guidesymopt> initial guidesym value for identity orientation=    -20.16481582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.01446879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95992413     iterations=    13 aa    -0.171004         2.16039       -0.376736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40536711     iterations=    15 aa    -0.407137       -0.867360        0.538151    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06401005     iterations=    11 aa     -1.04017        0.677006        0.917614E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40536711     iterations=     9 aa    -0.988804       -0.200370        -1.17912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40536711     iterations=    13 aa     0.131494        -1.05408         1.56635    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.01446879     iterations=    20 aa    -0.360821         1.05847         1.98029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95992413     iterations=    11 aa    -0.984625       -0.841306        -2.26649    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05777340     iterations=    11 aa    -0.829327       -0.428939        0.754334E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21452926     iterations=    19 aa     -2.21678        0.682883        0.445454    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17413942     iterations=    14 aa     -2.77838        -1.42652        -1.56244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07832423     iterations=     8 aa    -0.905855         1.56111        -1.52162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86940524     iterations=     9 aa      1.09596         2.11557         1.18348    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.01446879     iterations=    21 aa     -1.65091        -1.48155       -0.949177E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40536711     iterations=    11 aa     -1.02840         1.10417        -2.93826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21452926     iterations=    12 aa     -2.37830        0.119007        0.688550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30267896     iterations=    12 aa    -0.115661        -1.57873       -0.237482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21452926     iterations=     8 aa     0.127557       -0.925580        -1.31483    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.01446879     iterations=     8 aa     -2.32364         1.18755        -1.25003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17311110     iterations=    10 aa    -0.194359E-01    0.815537E-02   -0.840340    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11606012     iterations=     8 aa      1.88809        0.265573         2.54080    
guidesymopt> BEST orientation guidesym value     -23.01446879     for aa     -1.650906457        -1.481549112       -0.9491767056E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2162224     RMS=    0.7615065534E-02
guidesymcheck> mean and sd:         0.1666118569        0.2850404651 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.3291744588        1.3291744588       -2.4106060176
      29        1.3297202682        1.3297202682       -3.7416496855
guidesymcheck> suggest replacing atom       29 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72614 E=     -122.4290229778 steps=   76 RMS= 0.42802E-02                               t=     4316.2
guidesymcheck> suggest replacing atom        3 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72615 E=     -121.3172655323 steps=   43 RMS= 0.68872E-02                               t=     4316.2
guidesymcheck> mean and sd:         0.1775566992        0.3352986063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0814016359        2.3209100817       -3.5265976163
guidesymcheck> new minimum improves the energy from     -122.2162224     to     -122.4290230    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72616 E=    -122.428724482315     steps=   69 RMS= 0.59179E-02 Markov E=    -122.429022977818     t=     4316.3
guidesymopt> initial guidesym value for identity orientation=    -19.98801648    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02175286    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.09650010     iterations=    12 aa    -0.171584        -2.39398       -0.966005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88128881     iterations=    11 aa     0.296469       -0.954908       -0.206958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72952797     iterations=    16 aa     -2.49115        -1.54155        0.255103    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.91659052     iterations=    14 aa     -2.15092       -0.736264       -0.519487    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91589817     iterations=    17 aa    -0.355966        0.217606        -2.16616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02951883     iterations=    12 aa    -0.460219        -1.98589         2.00987    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89562694     iterations=     7 aa     0.232779         1.91020        -2.16795    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.91659052     iterations=    15 aa     0.930059        0.253010        -1.00655    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91589817     iterations=     9 aa    -0.161915       -0.318207         1.09529    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.91659052     iterations=     9 aa    -0.645224        -2.17863        0.513319    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.91659052     iterations=     8 aa      1.04513       -0.104617        -1.67289    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96109828     iterations=     6 aa      2.51118       -0.150684       -0.507620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02951883     iterations=     8 aa      1.38224       -0.882403       -0.835391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09857445     iterations=    14 aa     -2.25891        -1.37573         1.19142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09857445     iterations=     8 aa     -2.41337       -0.488411        0.931734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72952797     iterations=     6 aa     -2.87563       -0.180995        0.836655E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17739596     iterations=    18 aa      1.81574         1.16029       -0.152831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17739596     iterations=    11 aa     -1.08764        0.670234        -2.24583    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82173302     iterations=    10 aa     -1.50535       -0.625490        -2.17605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26636221     iterations=     9 aa      1.66739       -0.824420         1.53940    
guidesymopt> BEST orientation guidesym value     -22.91659052     for aa     -2.150916773       -0.7362639187       -0.5194870434     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4287245     RMS=    0.5917851445E-02
guidesymcheck> mean and sd:         0.1994880139        0.4431969049 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        1.6539474749        1.6539474749       -3.8932712640
       9        1.7783794576        1.7783794576       -3.8853380545
      28        2.3348571609        2.3348571609       -3.5165510030
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72617 E=     -121.2350839024 steps=   47 RMS= 0.73059E-02                               t=     4316.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72618 E=     -121.2652286976 steps=   50 RMS= 0.72699E-02                               t=     4316.4
guidesymcheck> mean and sd:         0.1805289100        0.3667226282 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0025854873        4.3374426481       -3.0681195304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72619 E=    -121.088250104395     steps=   88 RMS= 0.48685E-02 Markov E=    -122.428724482315     t=     4316.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72620 E=    -122.428845707914     steps=   49 RMS= 0.61842E-02 Markov E=    -122.428724482315     t=     4316.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72621 E=    -122.428287756506     steps=   69 RMS= 0.77991E-02 Markov E=    -122.428845707914     t=     4316.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72622 E=    -121.957229749712     steps=   61 RMS= 0.74737E-02 Markov E=    -122.428287756506     t=     4316.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72623 E=    -121.787243391474     steps=   84 RMS= 0.58889E-02 Markov E=    -122.428287756506     t=     4316.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72624 E=    -120.874930903641     steps=   93 RMS= 0.78656E-02 Markov E=    -122.428287756506     t=     4316.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72625 E=    -121.469980976142     steps=   65 RMS= 0.48590E-02 Markov E=    -122.428287756506     t=     4316.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72626 E=    -121.938966280304     steps=   82 RMS= 0.61936E-02 Markov E=    -122.428287756506     t=     4316.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72627 E=    -122.428933267906     steps=   77 RMS= 0.56718E-02 Markov E=    -122.428287756506     t=     4316.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72628 E=    -122.123892986751     steps=   69 RMS= 0.53244E-02 Markov E=    -122.428933267906     t=     4316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72629 E=    -121.810851420772     steps=   99 RMS= 0.53900E-02 Markov E=    -122.428933267906     t=     4316.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72630 E=    -120.739960147992     steps=  155 RMS= 0.61133E-02 Markov E=    -122.428933267906     t=     4316.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72631 E=    -122.047122176255     steps=   54 RMS= 0.72098E-02 Markov E=    -122.428933267906     t=     4317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72632 E=    -120.972053605577     steps=   59 RMS= 0.73843E-02 Markov E=    -122.428933267906     t=     4317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72633 E=    -122.123995496155     steps=   77 RMS= 0.46210E-02 Markov E=    -122.428933267906     t=     4317.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72634 E=    -121.797758788201     steps=   91 RMS= 0.78333E-02 Markov E=    -122.428933267906     t=     4317.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72635 E=    -121.881467561098     steps=   62 RMS= 0.72470E-02 Markov E=    -122.428933267906     t=     4317.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72636 E=    -121.231528336645     steps=   87 RMS= 0.72052E-02 Markov E=    -122.428933267906     t=     4317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72637 E=    -119.771654754312     steps=   92 RMS= 0.46756E-02 Markov E=    -122.428933267906     t=     4317.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72638 E=    -121.038916423280     steps=   78 RMS= 0.75221E-02 Markov E=    -122.428933267906     t=     4317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72639 E=    -122.428986377801     steps=   58 RMS= 0.47165E-02 Markov E=    -122.428933267906     t=     4317.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72640 E=    -122.010615086913     steps=   68 RMS= 0.73798E-02 Markov E=    -122.428986377801     t=     4317.3
guidesymopt> initial guidesym value for identity orientation=    -20.02762228    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.70185002    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.70185002     iterations=    13 aa    -0.139994        -2.32832        0.758818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00125679     iterations=    10 aa    -0.367595        0.886200       -0.417237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94500878     iterations=     7 aa    -0.372502         1.91208        -1.90836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60555715     iterations=     7 aa    -0.995819         2.33533         2.02182    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98704157     iterations=     8 aa     0.608221        -2.20321       -0.646145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94500878     iterations=    13 aa     -1.52851       -0.369342        0.531305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08001235     iterations=     6 aa    -0.350372E-01    0.243985E-01    0.138575E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00125679     iterations=    10 aa     -1.17571       -0.379417         2.28490    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08001235     iterations=     7 aa      2.01532         2.40414        0.667168E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00335326     iterations=     7 aa    -0.805946E-01    -1.01310       -0.983661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72904753     iterations=    10 aa    -0.486638E-01    -3.11311        0.489403    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88187079     iterations=     9 aa     -2.26176       -0.785890         1.18357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08001235     iterations=    12 aa      1.35335        -2.79363       -0.323955E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00125679     iterations=     9 aa      1.87912        -1.18906        0.432940    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08001235     iterations=     9 aa    -0.469455E-01   -0.184466E-01     1.96640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11474985     iterations=    10 aa     0.179731        -1.58877        0.624448E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.70185002     iterations=    12 aa     0.180145        0.959127         1.08376    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11474985     iterations=     7 aa     -1.44017        0.961436         1.40525    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.70185002     iterations=    21 aa      1.05917       -0.179021        -1.77464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05248409     iterations=    14 aa    -0.876383        0.276018        -1.82275    
guidesymopt> BEST orientation guidesym value     -22.70185002     for aa      1.059165178       -0.1790213331        -1.774641961     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0106151     RMS=    0.7379803886E-02
guidesymcheck> mean and sd:         0.2279568200        0.4104847799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.6453032510        1.6453032510       -3.3198201709
guidesymcheck> mean and sd:         0.2519858336        0.4740139161 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       6        1.6983494095        2.9084236310       -3.2800013408
       9        1.7574650226        3.0185045057       -3.9477336408
      28        1.8362019623        2.2182950435       -3.0675118448
guidesymcheck> suggest replacing atom       28 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72641 E=     -121.9142975119 steps=   97 RMS= 0.61128E-02                               t=     4317.4
guidesymcheck> suggest replacing atom        6 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72642 E=     -122.0849429089 steps=   60 RMS= 0.69523E-02                               t=     4317.5
guidesymcheck> new minimum improves the energy from     -122.0106151     to     -122.0849429    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72643 E=    -121.046598893645     steps=  122 RMS= 0.69714E-02 Markov E=    -122.084942908934     t=     4317.5
guidesymopt> initial guidesym value for identity orientation=    -20.04277639    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.97197580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99276785     iterations=     8 aa      1.53106         2.42227        0.245903    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22683353     iterations=     8 aa     0.806907         1.44979       -0.909387    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.62966702     iterations=    10 aa      1.75196         1.17280        -2.19709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22574882     iterations=    20 aa    -0.833141       -0.439333       -0.690869    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22683353     iterations=    16 aa    -0.453495        -1.52237       -0.580567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10934745     iterations=    10 aa    -0.939461        0.612434        0.150320    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.56919317     iterations=     8 aa      1.43815        -1.34725         1.86734    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82483252     iterations=    10 aa    -0.112168       -0.767371        -1.22136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22574882     iterations=     8 aa      2.15933        0.740541       -0.570435    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16797543     iterations=    29 aa      2.26866       -0.843011        -1.15102    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.97197580     iterations=    20 aa     -2.31301       -0.258374       -0.745356    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.60680962     iterations=    12 aa    -0.735776E-01   -0.498520       -0.355793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08856484     iterations=    11 aa    -0.503341E-01   -0.253196E-01     2.60583    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.97197580     iterations=    14 aa     0.962140E-01    0.987328         1.22752    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16797543     iterations=    13 aa    -0.170678        -1.05867         1.26912    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.97197580     iterations=     9 aa    -0.575900         1.05385         2.29534    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.97197580     iterations=    16 aa     -2.36331       -0.188392E-01   -0.845906    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.97197580     iterations=     9 aa    -0.306625         1.05937         1.91208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56919317     iterations=     7 aa      1.77982        0.229143        -1.51517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84538773     iterations=    10 aa    -0.191365        -1.33336         1.63251    
guidesymopt> BEST orientation guidesym value     -22.97197580     for aa     0.9621395151E-01    0.9873281608         1.227523503     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0849429     RMS=    0.6971427133E-02
guidesymcheck> mean and sd:         0.1876190040        0.3776992843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9572397579        1.9572397579       -3.4766051639
guidesymcheck> mean and sd:         0.1853840408        0.3620369085 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.4476027918        1.7693750646       -2.9393604780
       9        1.6451325891        2.7521664907       -3.3634033959
guidesymcheck> suggest replacing atom        9 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72644 E=     -121.5193579307 steps=   49 RMS= 0.69700E-02                               t=     4317.6
guidesymcheck> suggest replacing atom        6 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72645 E=     -121.0251596001 steps=   45 RMS= 0.56886E-02                               t=     4317.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72646 E=    -121.315533527455     steps=   70 RMS= 0.63426E-02 Markov E=    -122.084942908934     t=     4317.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72647 E=    -122.429025452223     steps=   63 RMS= 0.42955E-02 Markov E=    -122.084942908934     t=     4317.7
guidesymopt> initial guidesym value for identity orientation=    -20.10479364    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11601896    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11601896     iterations=    10 aa    -0.209080E-01   -0.128177E-02     1.09451    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.01563276     iterations=    11 aa     0.711004        0.593435       -0.212493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08396370     iterations=    14 aa     0.498572       -0.711598       -0.401243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33981666     iterations=    11 aa     -1.49163        0.908086         1.44259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08396370     iterations=     8 aa     0.710598       -0.493592        0.259367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02502903     iterations=     9 aa     0.146992         1.26309        -1.78719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02434444     iterations=     7 aa    -0.701886        0.734659E-01    -1.32960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11601896     iterations=    11 aa     -2.48782        -1.93162       -0.285826E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02502903     iterations=    11 aa    -0.636206E-01     1.20821        -1.49682    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.01563276     iterations=    12 aa     0.643199        0.663690       -0.166371E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33981666     iterations=    13 aa     -1.20832        -1.27908        -1.28262    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92002175     iterations=     9 aa    -0.320839        0.217940        -1.82617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02434444     iterations=     8 aa      1.92830         1.57699        0.830194E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00695753     iterations=    11 aa     0.643465         2.17906       -0.881060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07279842     iterations=    11 aa      2.48698        0.631842         1.37487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08277134     iterations=     7 aa      1.31927        0.982990         1.07142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72525177     iterations=     8 aa     -1.24162        0.716553        0.386131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04798450     iterations=     9 aa      1.58934         1.51631        0.373852    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.01563276     iterations=    21 aa    -0.660794         1.04305         2.40481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69291197     iterations=    10 aa     0.225804        -2.32979        -1.36605    
guidesymopt> BEST orientation guidesym value     -23.01563276     for aa     0.7110038187        0.5934346887       -0.2124926532     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4290255     RMS=    0.4295473790E-02
guidesymcheck> mean and sd:         0.1875410314        0.4152885384 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.9910447375        1.9910447375       -3.5176593944
      39        2.0485756937        2.0485756937       -3.8947801412
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72648 E=     -120.6968297994 steps=   64 RMS= 0.66504E-02                               t=     4317.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72649 E=     -121.9236116163 steps=   82 RMS= 0.57651E-02                               t=     4317.8
guidesymcheck> mean and sd:         0.1813381439        0.4163548534 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.7505650371        1.7808598474       -4.0127912880
      28        2.3775055294        4.3685502669       -2.3625428410
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72650 E=     -121.2248052142 steps=   84 RMS= 0.69734E-02                               t=     4317.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72651 E=     -122.4285757930 steps=   52 RMS= 0.66472E-02                               t=     4317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72652 E=    -120.475312139784     steps=   76 RMS= 0.74968E-02 Markov E=    -122.429025452223     t=     4317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72653 E=    -121.931053226660     steps=   53 RMS= 0.69903E-02 Markov E=    -122.429025452223     t=     4317.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72654 E=    -121.982710891571     steps=  109 RMS= 0.50191E-02 Markov E=    -122.429025452223     t=     4318.0
guidesymopt> initial guidesym value for identity orientation=    -19.96405185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58550713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.54422685     iterations=    11 aa     0.770597         2.57063        -1.69317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08436601     iterations=    11 aa    -0.445930        -1.04394        -2.33208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12720891     iterations=     7 aa     -1.87079        0.528146         1.79794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77898493     iterations=     9 aa    -0.193221       -0.744123        -1.67183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09879757     iterations=    16 aa     -1.06924        0.163079         1.40641    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.58550713     iterations=    16 aa     -1.71291        -1.41523       -0.126210    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26864045     iterations=    25 aa      1.35606         1.76369        0.560784E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08436601     iterations=    16 aa     0.487956       -0.732913       -0.517880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04064565     iterations=     6 aa     0.113630E-01    0.667253E-01    -2.31224    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08436601     iterations=    15 aa     0.980354        0.326305         1.90415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82443704     iterations=    12 aa     -1.16948         1.81172        0.152038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26864045     iterations=    12 aa      1.38259         1.74260        0.393522E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04064565     iterations=     8 aa     -2.79257        -1.49224       -0.745771E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26864045     iterations=    19 aa    -0.431008         2.36536        0.920251    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04137705     iterations=    11 aa     -1.38526       -0.898407        0.976310    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04064565     iterations=    12 aa    -0.150285E-01    0.566697E-01    -1.45673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10954509     iterations=    12 aa      1.64729        -1.21532        0.408471E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10954509     iterations=    23 aa      1.09934         1.26704        -2.74926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12461080     iterations=    24 aa     -1.01423        0.227308        0.949980    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.58550713     iterations=    14 aa    -0.916405        -2.05023        0.377955    
guidesymopt> BEST orientation guidesym value     -22.58550713     for aa     -1.775821016        -1.339913424       -0.1746960939     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9827109     RMS=    0.5019121110E-02
guidesymcheck> mean and sd:         0.2068947232        0.3603538330 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.4825701710        1.4825701710       -3.8504895129
       9        2.0153950547        2.0153950547       -3.9246488710
guidesymcheck> suggest replacing atom        9 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72655 E=     -121.9822124668 steps=   38 RMS= 0.73461E-02                               t=     4318.1
guidesymcheck> suggest replacing atom       39 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72656 E=     -120.5538293816 steps=   58 RMS= 0.61284E-02                               t=     4318.1
guidesymcheck> mean and sd:         0.1806094679        0.2699757565 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.1321925803        3.1475876350       -3.9709037206
      54        1.2724885987        1.7392735412       -3.7953291377
guidesymcheck> suggest replacing atom       54 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72657 E=     -120.8749821668 steps=   91 RMS= 0.73079E-02                               t=     4318.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72658 E=     -121.9827168360 steps=   47 RMS= 0.76733E-02                               t=     4318.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72659 E=    -121.982697345801     steps=   87 RMS= 0.64884E-02 Markov E=    -121.982710891571     t=     4318.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72660 E=    -121.982456577370     steps=   74 RMS= 0.66126E-02 Markov E=    -121.982697345801     t=     4318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72661 E=    -121.982162239102     steps=   81 RMS= 0.65783E-02 Markov E=    -121.982456577370     t=     4318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72662 E=    -121.568085161580     steps=   59 RMS= 0.49683E-02 Markov E=    -121.982162239102     t=     4318.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72663 E=    -121.327760959793     steps=   57 RMS= 0.63602E-02 Markov E=    -121.982162239102     t=     4318.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72664 E=    -121.659573909888     steps=   79 RMS= 0.56230E-02 Markov E=    -121.982162239102     t=     4318.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72665 E=    -120.983448325009     steps=  128 RMS= 0.78001E-02 Markov E=    -121.982162239102     t=     4318.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72666 E=    -121.981180531079     steps=   90 RMS= 0.78135E-02 Markov E=    -121.982162239102     t=     4318.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72667 E=    -121.783015956409     steps=   51 RMS= 0.47343E-02 Markov E=    -121.981180531079     t=     4318.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72668 E=    -121.982572923179     steps=   75 RMS= 0.75356E-02 Markov E=    -121.981180531079     t=     4318.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72669 E=    -120.639820120514     steps=  124 RMS= 0.78268E-02 Markov E=    -121.982572923179     t=     4318.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72670 E=    -120.219265596827     steps=   77 RMS= 0.54021E-02 Markov E=    -121.982572923179     t=     4318.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72671 E=    -121.961228422766     steps=  103 RMS= 0.66194E-02 Markov E=    -121.982572923179     t=     4318.8
guidesymopt> initial guidesym value for identity orientation=    -20.00193170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.23528159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06886346     iterations=    15 aa     -2.35449       -0.465077       -0.929451E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06886346     iterations=     9 aa    -0.112624         1.02531         2.59984    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19158454     iterations=     8 aa    -0.649070        -1.47676       -0.712939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03176031     iterations=    11 aa      1.40584        0.702677        0.771338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.44809244     iterations=    10 aa    -0.473521        0.291964         1.79694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92686239     iterations=     9 aa      1.42220       -0.878106       -0.356779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03176031     iterations=     7 aa      1.36622        0.809707        0.882891    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.54946045     iterations=    10 aa     -1.58231        -1.51807       -0.993694    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89054088     iterations=    10 aa    -0.319178       -0.805742        -2.33640    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77528171     iterations=     9 aa      1.80152       -0.283759        0.896359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54946045     iterations=    12 aa     -1.36374        0.416660         2.19182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91194728     iterations=    13 aa     0.688198        -1.12445        0.839436    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20053157     iterations=     9 aa      2.09180        0.621569       -0.474782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20053157     iterations=    13 aa      1.06749         1.89254        0.414568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20053157     iterations=    14 aa     -1.09061        0.639013E-01    -1.37828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06886346     iterations=    12 aa     -2.40775        0.412926       -0.426631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03496584     iterations=    11 aa    -0.810892        -3.00413       -0.296464E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.23528159     iterations=    16 aa    -0.335639         1.07796         1.95352    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03176031     iterations=     5 aa      1.10527        -1.25710        -1.29526    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11323275     iterations=    17 aa     -2.20023        -1.55884         1.40496    
guidesymopt> BEST orientation guidesym value     -23.23528159     for aa    -0.3356391059         1.077957257         1.953520960     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9612284     RMS=    0.6619425187E-02
guidesymcheck> mean and sd:         0.1402055336        0.3189377013 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.1888621212        1.1888621212       -3.3130678202
      39        1.8215040316        1.8215040316       -3.8146653785
guidesymcheck> suggest replacing atom       39 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72672 E=     -120.5142940049 steps=   59 RMS= 0.76928E-02                               t=     4318.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72673 E=     -122.0880688562 steps=   51 RMS= 0.66518E-02                               t=     4318.9
guidesymcheck> mean and sd:         0.1366926972        0.3087486287 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.1552123675        2.3440744886       -3.5449370353
       9        1.7987904155        1.8015410583       -4.0391292394
guidesymcheck> suggest replacing atom        9 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72674 E=     -120.6496815077 steps=   52 RMS= 0.65174E-02                               t=     4318.9
guidesymcheck> suggest replacing atom       54 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72675 E=     -122.0885471786 steps=   53 RMS= 0.52597E-02                               t=     4319.0
guidesymcheck> new minimum improves the energy from     -121.9612284     to     -122.0880689    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72676 E=    -121.617201851737     steps=   53 RMS= 0.72413E-02 Markov E=    -122.088068856180     t=     4319.0
guidesymopt> initial guidesym value for identity orientation=    -19.98782642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.57881290    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27663370     iterations=    10 aa     -2.24505        -1.04098         1.33581    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.57881290     iterations=     8 aa     0.328176        0.920584        0.810293    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.57881290     iterations=    16 aa     -1.96169        -1.02775       -0.342701    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06286686     iterations=    12 aa      2.22144        0.164074       -0.446183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01187683     iterations=    24 aa    -0.172190       -0.840902         2.01860    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26904012     iterations=    12 aa      1.84884       -0.530522         1.84305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27663370     iterations=    15 aa    -0.239939        -1.18178        -1.74066    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13211462     iterations=    19 aa    -0.847163        0.573695        0.603997    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.57881290     iterations=     8 aa     0.780027        0.547152       -0.327447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26904012     iterations=    10 aa      2.24342        0.115382        -2.21137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71811349     iterations=     6 aa     -2.38551        -1.67953        0.323037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19530265     iterations=    20 aa      1.84602         1.21250       -0.278081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.57881290     iterations=    16 aa     -1.50340        -1.59743        0.301086E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12853875     iterations=     8 aa     -1.20141        0.118397         1.69858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27663370     iterations=     9 aa     0.989524         2.23620        -1.29694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28559255     iterations=    13 aa     -1.73532        -2.39065         1.31892    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.57881290     iterations=     9 aa     -1.83358        -1.22044       -0.226396    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27663370     iterations=    10 aa      1.19436        0.684559         2.33212    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12853875     iterations=    10 aa     0.283837         1.11463        -1.39066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01187683     iterations=    16 aa    -0.644303       -0.306239        0.262470    
guidesymopt> BEST orientation guidesym value     -23.57881290     for aa     0.7800272043        0.5471515879       -0.3274471417     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0880689     RMS=    0.7241301705E-02
guidesymcheck> mean and sd:         0.0966243094        0.1932625579 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      39        0.6784673201        0.6784673201       -3.8896571186
      58        0.7873273831        0.7873273831       -3.7694446987
      54        1.0382636511        1.0382636511       -3.5449370353
guidesymcheck> suggest replacing atom       54 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72677 E=     -122.3453369954 steps=   57 RMS= 0.78781E-02                               t=     4319.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72678 E=     -120.5831519594 steps=   84 RMS= 0.56083E-02                               t=     4319.1
guidesymcheck> mean and sd:         0.0926605437        0.1825264558 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        0.6467786052        0.6494584303       -3.5157678866
      54        1.0757603454        2.1140239965       -3.3627634879
guidesymcheck> suggest replacing atom       54 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72679 E=     -122.3470885106 steps=   56 RMS= 0.50393E-02                               t=     4319.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72680 E=     -120.4369798971 steps=   54 RMS= 0.77030E-02                               t=     4319.1
guidesymcheck> new minimum improves the energy from     -122.0880689     to     -122.3453370    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72681 E=    -122.347047169758     steps=   53 RMS= 0.51283E-02 Markov E=    -122.345336995356     t=     4319.2
guidesymopt> initial guidesym value for identity orientation=    -19.85782638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.17752399    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.17752399     iterations=    22 aa     -2.22062         1.43281        -1.32762    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.17752399     iterations=    17 aa     0.989743        0.180459        -1.13113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18521741     iterations=     8 aa     0.182525E-01    -1.54637       -0.568883E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34148984     iterations=    11 aa     0.649475         2.15725        0.467753    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.17752399     iterations=    13 aa    -0.639828        -2.15456        0.539625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98735455     iterations=    13 aa    -0.205045        -1.99612        -1.21515    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.17752399     iterations=    12 aa      1.03218       -0.970174        -2.76136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16686847     iterations=    12 aa     -1.07683       -0.417862         2.09935    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.17752399     iterations=    10 aa    -0.859880        -2.05350        0.422762    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96828651     iterations=    14 aa     0.747559E-01   -0.724896       -0.410086    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.17752399     iterations=    17 aa     0.736449        0.599552       -0.206331    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16686847     iterations=    10 aa    -0.869296        0.385110        0.673431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68984551     iterations=    10 aa    -0.577248       -0.311050        -1.19962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97768684     iterations=    10 aa     -1.53675        0.328145       -0.254521    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.17752399     iterations=     7 aa     0.392907        -2.36671        0.993915    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97768684     iterations=    14 aa     -1.27212         1.06495        -1.00706    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.63234205     iterations=     7 aa     -2.33193        -1.76814        0.303199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16686847     iterations=    16 aa    -0.711769        0.601826        0.146366    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.17752399     iterations=    15 aa      1.08873       -0.660423        -2.41710    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06518968     iterations=    10 aa      1.69676        0.663898        0.974140    
guidesymopt> BEST orientation guidesym value     -23.17752399     for aa      1.088731704       -0.6604231581        -2.417104327     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.3470472     RMS=    0.5128311470E-02
guidesymcheck> mean and sd:         0.1453879100        0.2816295288 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.0463849430        1.0463849430       -3.7121967972
       9        1.2503519823        1.2503519823       -4.0373038596
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72682 E=     -121.6225889301 steps=   65 RMS= 0.79602E-02                               t=     4319.2
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72683 E=     -122.1023587955 steps=  118 RMS= 0.68525E-02                               t=     4319.3
guidesymcheck> mean and sd:         0.1280175337        0.2409736013 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        0.8707691118        1.8016426293       -3.1841495027
      39        1.3185063873        1.4771800141       -2.7005047460
guidesymcheck> suggest replacing atom       39 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72684 E=     -122.3467814012 steps=   61 RMS= 0.58496E-02                               t=     4319.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72685 E=     -121.2854293166 steps=  106 RMS= 0.70348E-02                               t=     4319.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72686 E=    -121.850671440254     steps=   80 RMS= 0.44118E-02 Markov E=    -122.347047169758     t=     4319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72687 E=    -121.382080173734     steps=   86 RMS= 0.70684E-02 Markov E=    -122.347047169758     t=     4319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72688 E=    -120.613107831652     steps=   79 RMS= 0.63778E-02 Markov E=    -122.347047169758     t=     4319.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72689 E=    -121.282734492254     steps=   70 RMS= 0.77827E-02 Markov E=    -122.347047169758     t=     4319.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72690 E=    -122.346614012278     steps=  105 RMS= 0.77879E-02 Markov E=    -122.347047169758     t=     4319.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72691 E=    -122.430067956239     steps=   66 RMS= 0.73487E-02 Markov E=    -122.346614012278     t=     4319.7
guidesymopt> initial guidesym value for identity orientation=    -19.83158846    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.25354118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.62332784     iterations=     5 aa     0.242330        -1.97529         2.04750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90204382     iterations=    22 aa     0.912940         1.48352        -2.15647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08412103     iterations=    15 aa     0.823382         1.06019        -2.63480    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91655100     iterations=    12 aa     0.209035E-01     2.42945       -0.363314    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.25354118     iterations=    15 aa     -1.97773        -1.01884       -0.351818    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92914100     iterations=    10 aa    -0.462244E-01    0.411179E-01    0.659621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.60192707     iterations=    10 aa      1.56800        0.671155        -2.34011    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91655100     iterations=    23 aa    -0.262161       -0.765150        -1.35803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.49820946     iterations=     8 aa      2.21259       -0.344102        -1.65075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95436627     iterations=    15 aa     0.369079         2.51019         2.15542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08412103     iterations=    10 aa    -0.942778        0.252736        0.926639    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86076823     iterations=    12 aa     0.599928        -1.84975        -1.80604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25305132     iterations=    17 aa    -0.297285       -0.916202        0.787552    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.25354118     iterations=    15 aa     -1.14604        0.956592         2.93084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25305132     iterations=     9 aa    -0.390694       -0.866965        0.585414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06692949     iterations=     8 aa    -0.788182         1.43146        0.711677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97478383     iterations=     7 aa     -1.98447        0.750012         1.37485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08412103     iterations=    17 aa      2.16895       -0.622511        0.532414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58369104     iterations=     9 aa     0.247824        -2.84524       -0.142685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95436627     iterations=    23 aa      1.62135       -0.584616       -0.825563E-01
guidesymopt> BEST orientation guidesym value     -23.25354118     for aa     -1.977725264        -1.018843255       -0.3518175121     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4300680     RMS=    0.7348670608E-02
guidesymcheck> mean and sd:         0.1262143873        0.2873702951 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        1.3093676602        1.3093676602       -2.2185903749
      39        1.4197129283        1.4197129283       -3.8697678509
guidesymcheck> suggest replacing atom       39 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72692 E=     -122.5187373353 steps=  104 RMS= 0.72501E-02                               t=     4319.8
guidesymcheck> suggest replacing atom       11 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72693 E=     -121.5401686809 steps=   65 RMS= 0.60591E-02                               t=     4319.8
guidesymcheck> mean and sd:         0.1469977546        0.3319376921 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       9        1.1969631970        1.7417154045       -3.3583303398
      32        1.2198058722        1.2529595786       -2.8026641876
      11        1.3583408231        2.6677084833       -2.9075083187
guidesymcheck> suggest replacing atom       11 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72694 E=     -122.3995380396 steps=   67 RMS= 0.67892E-02                               t=     4319.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72695 E=     -121.4034569838 steps=   81 RMS= 0.78876E-02                               t=     4319.9
guidesymcheck> new minimum improves the energy from     -122.4300680     to     -122.5187373    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72696 E=    -122.520001548207     steps=   51 RMS= 0.70625E-02 Markov E=    -122.518737335300     t=     4319.9
guidesymopt> initial guidesym value for identity orientation=    -19.86531225    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.17389360    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12059640     iterations=     9 aa      1.64339        -1.38153        0.183324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27615388     iterations=     8 aa    -0.515895         2.23138       -0.570771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87376884     iterations=    14 aa    -0.649900E-01    -3.10588       -0.105501E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99931668     iterations=     9 aa      1.39570       -0.676036         1.59728    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15026283     iterations=     9 aa     0.761610         1.98716        -2.50897    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00212133     iterations=    14 aa    -0.926249         1.42280        0.819647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27615388     iterations=     9 aa     -1.41743         1.71885       -0.751472E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92033531     iterations=    21 aa    -0.912659        0.423695E-01   -0.905098    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27615388     iterations=    14 aa     0.729450       -0.558003        0.296585    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16718088     iterations=    17 aa      1.91629        -1.95511        -1.41593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27615388     iterations=    11 aa     -2.38624       -0.598007E-01    0.872996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.57410586     iterations=    11 aa    -0.116329        -1.48361        0.499095    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99931668     iterations=     8 aa      1.89764         1.04169        -1.62682    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00212133     iterations=    11 aa      1.43313       -0.941301         1.48578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16718088     iterations=     6 aa      2.32091       -0.662513        -1.04500    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15026283     iterations=     9 aa      1.75347        0.359791        0.686030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99931668     iterations=    12 aa     0.936848         1.64798       -0.939243    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.17389360     iterations=    17 aa      1.10744       -0.468259        -2.15122    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.17389360     iterations=    19 aa     -2.09034       -0.770620       -0.485724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87376884     iterations=     9 aa     -2.73416         1.58175       -0.479510E-01
guidesymopt> BEST orientation guidesym value     -24.17389360     for aa     -2.090343141       -0.7706200240       -0.4857237486     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.5200015     RMS=    0.7062537376E-02
guidesymcheck> mean and sd:         0.0645379272        0.2727602514 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       8        1.1518942271        1.1518942271       -3.0676208858
      32        1.2225645879        1.2225645879       -3.1281840873
      39        1.4836009773        1.4836009773       -2.0083624616
guidesymcheck> suggest replacing atom       39 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72697 E=     -122.1841398271 steps=   67 RMS= 0.78771E-02                               t=     4320.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72698 E=     -121.9150910652 steps=   35 RMS= 0.75083E-02                               t=     4320.0
guidesymcheck> mean and sd:         0.0622283673        0.2615773125 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.1187109395        1.1189624576       -3.1680950487
      32        1.2186878834        2.4412524713       -3.1375055280
      39        1.3728491322        2.8564501095       -2.1396392161
guidesymcheck> suggest replacing atom       39 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72699 E=     -122.1845029968 steps=   65 RMS= 0.75284E-02                               t=     4320.1
guidesymcheck> suggest replacing atom       55 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72700 E=     -121.9157722086 steps=   36 RMS= 0.71707E-02                               t=     4320.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72701 E=    -121.363051198409     steps=  147 RMS= 0.43419E-02 Markov E=    -122.520001548207     t=     4320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72702 E=    -121.508530260129     steps=   71 RMS= 0.60351E-02 Markov E=    -122.520001548207     t=     4320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72703 E=    -122.519893488525     steps=   51 RMS= 0.54511E-02 Markov E=    -122.520001548207     t=     4320.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72704 E=    -122.520169912397     steps=   53 RMS= 0.54003E-02 Markov E=    -122.519893488525     t=     4320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72705 E=    -122.520205020563     steps=   68 RMS= 0.54851E-02 Markov E=    -122.520169912397     t=     4320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72706 E=    -122.519867779063     steps=   46 RMS= 0.58418E-02 Markov E=    -122.520205020563     t=     4320.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72707 E=    -121.133172211854     steps=   51 RMS= 0.62764E-02 Markov E=    -122.519867779063     t=     4320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72708 E=    -122.519357317888     steps=   43 RMS= 0.77462E-02 Markov E=    -122.519867779063     t=     4320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72709 E=    -121.655358391031     steps=   91 RMS= 0.62649E-02 Markov E=    -122.519357317888     t=     4320.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72710 E=    -120.720700839554     steps=   88 RMS= 0.74084E-02 Markov E=    -122.519357317888     t=     4320.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72711 E=    -121.214305457777     steps=  141 RMS= 0.78943E-02 Markov E=    -122.519357317888     t=     4320.6
guidesymopt> initial guidesym value for identity orientation=    -19.71290272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.64250341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87215730     iterations=    17 aa    -0.367861        -2.93375       -0.999522E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.64250341     iterations=    17 aa     -1.42942        -1.67408        0.105542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92528742     iterations=     6 aa     -2.69426       -0.313061         1.17648    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97063373     iterations=    11 aa      1.48483       -0.474302       -0.522465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98662633     iterations=    11 aa     -1.77708        -1.88786         1.10891    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.64250341     iterations=    13 aa     -2.30192       -0.178305       -0.750898    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83820289     iterations=     8 aa     -1.36404        0.306502        0.402953E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03258972     iterations=     7 aa    -0.268903         1.90131       -0.664527E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74892158     iterations=     6 aa     0.263743       -0.580608        0.829097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34512228     iterations=     8 aa      2.31701       -0.405947       -0.946741    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67236262     iterations=     8 aa    -0.915493        0.571757       -0.627711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97063373     iterations=    16 aa    -0.613174         1.91763        -1.86277    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54929661     iterations=    11 aa      1.09199         1.90052        -1.79807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25055624     iterations=     8 aa     0.892823        0.952288        -2.40972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13086559     iterations=    12 aa     -2.41811       -0.442777         1.01592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92528742     iterations=    11 aa    -0.773144         2.16997       -0.256424E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34512228     iterations=    24 aa    -0.719427         1.57728        -3.18094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83820289     iterations=     9 aa      1.51244         1.23021         1.31175    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.64250341     iterations=    11 aa     0.571010        0.753876        0.282481    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.64250341     iterations=    17 aa     -2.33827        0.202647E-01   -0.836414    
guidesymopt> BEST orientation guidesym value     -22.64250341     for aa     -2.226842119         1.373779516        -1.291981286     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2143055     RMS=    0.7894340949E-02
guidesymcheck> mean and sd:         0.1770095868        0.2654931948 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.0832414916        1.0832414916       -3.7537037760
      56        1.1447248525        1.1447248525       -3.3033882468
guidesymcheck> suggest replacing atom       56 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72712 E=     -119.8085879328 steps=   63 RMS= 0.72675E-02                               t=     4320.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72713 E=     -121.1951515498 steps=   44 RMS= 0.43160E-02                               t=     4320.7
guidesymcheck> mean and sd:         0.1756519448        0.2647802906 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        1.1081178684        2.0063692040       -2.4017249894
      21        1.2359973503        1.2586282181       -3.7367512616
guidesymcheck> suggest replacing atom       21 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72714 E=     -119.6730685747 steps=   52 RMS= 0.75704E-02                               t=     4320.7
guidesymcheck> suggest replacing atom       39 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72715 E=     -121.5579526635 steps=   92 RMS= 0.70607E-02                               t=     4320.7
guidesymcheck> new minimum improves the energy from     -121.2143055     to     -121.5579527    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72716 E=    -120.808085278114     steps=  121 RMS= 0.53814E-02 Markov E=    -121.557952663534     t=     4320.8
guidesymopt> initial guidesym value for identity orientation=    -19.67791649    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08625388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61267210     iterations=     9 aa      1.77182        0.169074        -1.51448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87198090     iterations=    13 aa     -1.18243        -1.32870         1.20123    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.11078733     iterations=     8 aa     -2.20341        -1.80669        -1.42595    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87063844     iterations=    12 aa    -0.901020E-01     2.34483         1.29505    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.11078733     iterations=     8 aa     0.312344        -2.27279       -0.649180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72739754     iterations=     8 aa      1.32052         1.10619       -0.965824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78589663     iterations=    11 aa    -0.451491         1.24431        0.233296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80016623     iterations=     7 aa     0.902906        -1.01813        -1.24278    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.23520709     iterations=    12 aa     -2.06434         1.76455        -1.37756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98053856     iterations=     9 aa     -1.35630       -0.936943         2.32823    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.23520709     iterations=    14 aa     0.484131        0.823528        0.521293    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85374317     iterations=     7 aa     -1.21197        0.158624        0.632127    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24441365     iterations=     8 aa    -0.584044         2.19239       -0.580405    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.23520709     iterations=     8 aa    -0.221340         1.09088         1.85211    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.23520709     iterations=    11 aa     -2.35057        0.172140       -0.887507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98053856     iterations=    13 aa     0.521610         1.39171        -1.93694    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.23520709     iterations=    13 aa    -0.481517         1.10453         2.22189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.23520709     iterations=     6 aa     0.586768        0.742743        0.268001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08625388     iterations=    10 aa      2.45522       -0.139234E-01   -0.935515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69520039     iterations=    12 aa      1.59434         1.25395         1.64777    
guidesymopt> BEST orientation guidesym value     -22.23520709     for aa    -0.2213398562         1.090881610         1.852106466     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5579527     RMS=    0.5381434386E-02
guidesymcheck> mean and sd:         0.2151548650        0.3178453988 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        1.2824171353        1.2824171353       -3.5353273955
      54        1.4690306258        1.4690306258       -3.8927554886
guidesymcheck> suggest replacing atom       54 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72717 E=     -120.2061798950 steps=   82 RMS= 0.76730E-02                               t=     4320.9
guidesymcheck> suggest replacing atom       21 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72718 E=     -121.6225131493 steps=  139 RMS= 0.71335E-02                               t=     4321.0
guidesymcheck> mean and sd:         0.2286261841        0.3844790062 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.4064616383        3.1499821619       -3.4870889956
guidesymcheck> new minimum improves the energy from     -121.5579527     to     -121.6225131    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72719 E=    -121.620586980851     steps=   52 RMS= 0.77769E-02 Markov E=    -121.622513149339     t=     4321.0
guidesymopt> initial guidesym value for identity orientation=    -20.13098686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14226207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72040764     iterations=    11 aa    -0.717936         1.75648         1.15331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79194099     iterations=    13 aa      1.14074         1.92256         1.76858    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42487400     iterations=    17 aa     0.441291        -2.16949       -0.595630    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.98764262     iterations=    14 aa     -1.93540         2.01788        -1.45199    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79194099     iterations=    10 aa      1.75401       -0.305220        0.189382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31587123     iterations=     9 aa      2.09561        0.629972       -0.453628    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31587123     iterations=    11 aa     0.979541        -1.14648         2.79670    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42487400     iterations=    11 aa     -2.61604        -1.40896        -1.56241    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14226207     iterations=     9 aa     -2.90867        -1.15636        0.195345E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24952824     iterations=    11 aa     -1.38591         1.75746       -0.587784E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42487400     iterations=     8 aa    -0.906757        0.452229        0.706273    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.98764262     iterations=    16 aa      1.08767       -0.675387        -2.39411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42487400     iterations=    17 aa      2.25914       -0.268505        0.819125    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.98764262     iterations=    17 aa      1.13078        -2.29559         1.26294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31587123     iterations=    16 aa    -0.716657       -0.682556        0.136266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.45319852     iterations=    14 aa      2.61409       -0.590298        0.609874E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83812496     iterations=     9 aa    -0.880872        -1.67610         1.55897    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81246642     iterations=     9 aa    -0.623615         1.75619        0.192806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24952824     iterations=    22 aa     0.267070E-02   -0.981834        -1.33200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71757458     iterations=     8 aa      1.38554         1.21040        0.762341    
guidesymopt> BEST orientation guidesym value     -22.98764262     for aa      1.130778741        -2.295594480         1.262941539     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6205870     RMS=    0.7776895251E-02
guidesymcheck> mean and sd:         0.1987458310        0.4045661811 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.5741348660        1.5741348660       -4.0483866145
      22        1.6206384877        1.6206384877       -2.1830628769
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72720 E=     -121.8255582638 steps=   63 RMS= 0.58284E-02                               t=     4321.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72721 E=     -120.1820231944 steps=   41 RMS= 0.64680E-02                               t=     4321.1
guidesymcheck> mean and sd:         0.2001903999        0.4137297957 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.5682943817        1.5767555767       -3.4170879084
      22        1.8114077060        3.4320461936       -1.9956390204
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72722 E=     -121.8256286334 steps=   68 RMS= 0.68356E-02                               t=     4321.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72723 E=     -119.4659320610 steps=   61 RMS= 0.79490E-02                               t=     4321.2
guidesymcheck> new minimum improves the energy from     -121.6205870     to     -121.8255583    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72724 E=    -120.234949910696     steps=  180 RMS= 0.78202E-02 Markov E=    -121.825558263846     t=     4321.2
guidesymopt> initial guidesym value for identity orientation=    -20.13470853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.14015145    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23456240     iterations=    13 aa      1.78904       -0.815680         1.79723    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42531779     iterations=    28 aa    -0.122307         2.33183       -0.680438    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59709079     iterations=    10 aa     -1.07988       -0.198481E-01    -1.24479    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.14015145     iterations=     9 aa     0.656587E-01    -2.33544        0.881395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21561047     iterations=     7 aa      1.61180       -0.143096       -0.568266E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95253700     iterations=    19 aa     0.528565       -0.663039E-01     1.29990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54366223     iterations=    11 aa     -1.03291        0.284237         1.04776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81938353     iterations=     8 aa    -0.958011       -0.347207        0.631139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42531779     iterations=    10 aa     0.415707       -0.807036       -0.416466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12580910     iterations=     7 aa    -0.332559        0.631911E-01    -1.41467    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42531779     iterations=    10 aa    -0.671961E-01   -0.987344        -1.42090    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54366223     iterations=    16 aa      2.03956       -0.766174        0.567152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59709079     iterations=    14 aa     -1.00598       -0.251197       -0.835933    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20244093     iterations=    15 aa     -1.77516         1.60903        0.405582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59709079     iterations=    12 aa     -2.07640         1.95664         1.55524    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42531779     iterations=    14 aa     -2.36300        -1.25290         1.26421    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.14015145     iterations=    12 aa    -0.286685         1.10298         1.89189    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.14015145     iterations=    11 aa    -0.799104        -2.07454        0.467979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20244093     iterations=    11 aa     0.544523         2.38337       -0.600786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42531779     iterations=    16 aa    -0.221317         2.31221       -0.637699    
guidesymopt> BEST orientation guidesym value     -23.14015145     for aa    -0.2866854173         1.102979715         1.891888882     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.8255583     RMS=    0.7820230006E-02
guidesymcheck> mean and sd:         0.1742965365        0.3610994985 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.3249162253        1.3249162253       -3.8530463804
      54        1.8859729671        1.8859729671       -3.8257978004
guidesymcheck> suggest replacing atom       54 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72725 E=     -121.8259833823 steps=   27 RMS= 0.49658E-02                               t=     4321.3
guidesymcheck> suggest replacing atom       17 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72726 E=     -120.6788070614 steps=  105 RMS= 0.64066E-02                               t=     4321.4
guidesymcheck> mean and sd:         0.1572054619        0.2996430111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.2628861925        3.1488591597       -3.9110241953
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72727 E=    -121.227852936163     steps=   92 RMS= 0.78452E-02 Markov E=    -121.825558263846     t=     4321.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72728 E=    -121.220178604688     steps=  123 RMS= 0.61256E-02 Markov E=    -121.825558263846     t=     4321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72729 E=    -121.418452678407     steps=   78 RMS= 0.66972E-02 Markov E=    -121.825558263846     t=     4321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72730 E=    -121.824618925745     steps=   47 RMS= 0.69551E-02 Markov E=    -121.825558263846     t=     4321.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72731 E=    -122.020318456205     steps=   77 RMS= 0.63088E-02 Markov E=    -121.824618925745     t=     4321.6
guidesymopt> initial guidesym value for identity orientation=    -20.13260091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.45931779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74442392     iterations=     9 aa     0.689798        -1.44618         1.42531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46910454     iterations=    12 aa      2.24389       -0.189712        0.846414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20873779     iterations=    15 aa    -0.846124       -0.310106       -0.214771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81048647     iterations=    10 aa      1.57289       -0.681998        -1.03792    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10009936     iterations=    13 aa     -1.51250       -0.294087        0.414571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03214140     iterations=     9 aa     0.494918E-01   -0.423202         2.32488    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11077185     iterations=    14 aa     0.665695        -1.11858        0.596105    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09515567     iterations=    19 aa    -0.294452        -2.24356        -1.87200    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51335123     iterations=    15 aa     0.372882         2.41262       -0.910693    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51335123     iterations=    18 aa      1.18176         2.31750        -1.16026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10009936     iterations=    14 aa    -0.353516         1.92227        -1.97963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51335123     iterations=    15 aa     0.744977       -0.493545        0.437090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42546249     iterations=    11 aa     0.511727        -1.19348         2.33298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09382062     iterations=    19 aa     -1.77692       -0.691005        -1.84607    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.45931779     iterations=    17 aa    -0.727098         1.08718         2.49337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46910454     iterations=    13 aa    -0.708854        0.729749        0.441578E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10009936     iterations=    16 aa      1.59738       -0.249953       -0.134316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51335123     iterations=     8 aa      2.50009         1.62502        -1.39294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08137113     iterations=    10 aa      1.43536        0.612649        0.696953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03214140     iterations=     6 aa    -0.650913         2.93472        0.486867    
guidesymopt> BEST orientation guidesym value     -23.45931779     for aa    -0.7270978546         1.087183905         2.493371485     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0203185     RMS=    0.6308782787E-02
guidesymcheck> mean and sd:         0.1314996022        0.2761731074 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.0025880789        1.0025880789       -3.5407052004
      17        1.2313089566        1.2313089566       -3.9503893840
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72732 E=     -122.0206371818 steps=   33 RMS= 0.49647E-02                               t=     4321.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72733 E=     -121.9696217659 steps=   75 RMS= 0.74962E-02                               t=     4321.7
guidesymcheck> mean and sd:         0.1504169040        0.3383267736 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      54        1.2865495299        1.5476011566       -2.5509152940
      17        1.7124752496        2.9437842063       -3.8697934581
guidesymcheck> suggest replacing atom       17 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72734 E=     -122.0206259437 steps=   26 RMS= 0.66906E-02                               t=     4321.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72735 E=     -119.9926191096 steps=   66 RMS= 0.53678E-02                               t=     4321.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72736 E=    -120.243315945716     steps=   97 RMS= 0.62554E-02 Markov E=    -122.020318456205     t=     4321.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72737 E=    -122.197877384175     steps=   66 RMS= 0.55578E-02 Markov E=    -122.020318456205     t=     4321.8
guidesymopt> initial guidesym value for identity orientation=    -20.03147800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.04094974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63079490     iterations=    11 aa     -1.40497        -2.47569       -0.307919    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35389056     iterations=    15 aa      2.01586       -0.793875        0.541000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84876711     iterations=    15 aa     -1.35161        0.306392        0.156149    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.42996401     iterations=    16 aa     0.711980        -2.36523         1.12799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04094974     iterations=     8 aa     -3.01286        0.881958       -0.423252E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17195379     iterations=    12 aa      2.24284        0.108021       -0.707513    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.42996401     iterations=    16 aa     0.516515        0.807835        0.423348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61168985     iterations=     7 aa     0.640727         2.01221        -1.45449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17195379     iterations=     9 aa      1.99179        0.864073       -0.305841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15711286     iterations=    10 aa     0.174066         2.39590       -0.793712    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35389056     iterations=     8 aa     0.951687        -1.91096       -0.323437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76945549     iterations=     8 aa    -0.412945        -1.51637         1.58538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.63079490     iterations=     5 aa    -0.411197        0.139286         2.18418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35389056     iterations=    12 aa     0.749455         1.13171        -2.34031    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.42996401     iterations=    15 aa      3.27565       -0.718656         1.44222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17195379     iterations=    16 aa      1.36613         1.68024        0.246808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79319347     iterations=    11 aa    -0.390914        0.353337E-02    -1.05796    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.42996401     iterations=    16 aa     0.203438        0.984720         1.09376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17195379     iterations=    13 aa    -0.535483E-01     2.35256         1.00561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75367079     iterations=    10 aa     -1.49676       -0.290344        0.459562    
guidesymopt> BEST orientation guidesym value     -23.42996401     for aa     0.5165145536        0.8078347196        0.4233480764     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1978774     RMS=    0.5557823957E-02
guidesymcheck> mean and sd:         0.1398761069        0.3349307737 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      22        1.2256340092        1.2256340092       -2.5289201141
      17        1.2403698854        1.2403698854       -3.8571842519
      32        1.2911422398        1.2911422398       -3.2631310360
       8        1.3109252165        1.3109252165       -3.0309284729
guidesymcheck> suggest replacing atom        8 with missing image for atom       22
guidesymcheck> suggest replacing atom       32 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72738 E=     -121.2241059625 steps=   73 RMS= 0.78050E-02                               t=     4321.9
guidesymcheck> suggest replacing atom       22 with missing image for atom        8
guidesymcheck> suggest replacing atom       17 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72739 E=     -121.0823451959 steps=   93 RMS= 0.66439E-02                               t=     4322.0
guidesymcheck> mean and sd:         0.1286842131        0.3022971247 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.2076547901        2.5185800066       -3.3595694960
      54        1.3436039827        2.2923014015       -3.5963521313
guidesymcheck> suggest replacing atom       54 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72740 E=     -120.5744329163 steps=   81 RMS= 0.58934E-02                               t=     4322.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72741 E=     -121.4327266545 steps=   56 RMS= 0.73970E-02                               t=     4322.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72742 E=    -121.170460529815     steps=   64 RMS= 0.78285E-02 Markov E=    -122.197877384175     t=     4322.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72743 E=    -122.088634969248     steps=   74 RMS= 0.56638E-02 Markov E=    -122.197877384175     t=     4322.1
guidesymopt> initial guidesym value for identity orientation=    -20.11845249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.64457476    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27606412     iterations=    26 aa      1.50971         1.52554        0.154353    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.40043947     iterations=    13 aa    -0.317719        0.805413        -1.86270    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27606412     iterations=    17 aa      2.19950        0.236474       -0.632544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14361580     iterations=    17 aa     -1.19632        -1.24924         1.89226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45587220     iterations=     9 aa     -2.36612        0.286250        0.721591    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27606412     iterations=    14 aa      1.97711        0.860588       -0.288826    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12318609     iterations=    13 aa     0.457788E-02    0.169102E-01    -1.50689    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27606412     iterations=    16 aa     -1.67699         2.18494         1.50339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90641482     iterations=    14 aa     0.561022       -0.152313        0.993288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25048846     iterations=    16 aa      1.14305        -1.76380       -0.172697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77413084     iterations=    15 aa     -1.56195        0.829258E-01     2.12940    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45587220     iterations=    17 aa     -1.35407         1.82630       -0.108972    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77710085     iterations=     7 aa     -1.20724         1.57312        -1.83028    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45587220     iterations=     9 aa      1.00180        0.129383         1.77722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27606412     iterations=    15 aa      2.26945       -0.401439       -0.931305    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27606412     iterations=    13 aa      1.90859        0.989183       -0.210423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45587220     iterations=    16 aa     0.708370         2.40853       -0.999063    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.64457476     iterations=     7 aa      1.02578        0.687038E-01    -1.26467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.58825284     iterations=     7 aa     -1.76404        -1.04549        -1.70156    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01913260     iterations=    14 aa     -1.09124         1.51700        0.771942    
guidesymopt> BEST orientation guidesym value     -22.64457476     for aa      1.025775086        0.6870377849E-01    -1.264672621     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0886350     RMS=    0.5663769990E-02
guidesymcheck> mean and sd:         0.1842731440        0.2968547642 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      55        1.1004083478        1.1004083478       -3.4857655647
       8        1.1870223746        1.1870223746       -3.6757926041
      22        1.2131178615        1.2131178615       -3.0914373009
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72744 E=     -121.2558430016 steps=   59 RMS= 0.62262E-02                               t=     4322.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72745 E=     -120.6738604107 steps=   52 RMS= 0.52306E-02                               t=     4322.2
guidesymcheck> mean and sd:         0.1764552505        0.2738209046 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.2832695077        1.3614791042       -3.6619824715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72746 E=    -120.239412799835     steps=  126 RMS= 0.75084E-02 Markov E=    -122.088634969248     t=     4322.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72747 E=    -122.197664817752     steps=   94 RMS= 0.73422E-02 Markov E=    -122.088634969248     t=     4322.4
guidesymopt> initial guidesym value for identity orientation=    -20.05020262    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05923137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63921185     iterations=    12 aa    -0.957086E-01   -0.829144        0.476080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85657980     iterations=    10 aa     -1.40816       -0.377275E-01    0.579109    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.15842072     iterations=    16 aa      1.04630        0.330055         2.14670    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.15842072     iterations=    13 aa     0.180168       -0.897687       -0.957462    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.15842072     iterations=     9 aa     -1.68432         1.51746        0.133885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.58427773     iterations=     5 aa    -0.768894E-01   -0.493758        -1.87156    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70166089     iterations=     7 aa    -0.156443        -1.33366       -0.476911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79186642     iterations=     7 aa    -0.383754         2.93086        0.510926    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.17219832     iterations=     8 aa     -1.05648       -0.234378E-01    -1.19544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70586856     iterations=    10 aa     -1.25443        0.567783         1.56753    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.42880554     iterations=    13 aa     -2.13797       -0.669757       -0.521132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17219832     iterations=    11 aa     0.696837         2.11819        0.653809    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.42880554     iterations=    19 aa     -1.60486        -1.49128       -0.266234E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.42880554     iterations=    16 aa    -0.112576E-01     1.05525         1.48332    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.42880554     iterations=     7 aa     -2.36288        0.466226        -1.02088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35571801     iterations=     8 aa     -1.20313       -0.414401         2.08243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15842072     iterations=    16 aa     -2.21102        0.730211        0.562574    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35571801     iterations=    10 aa     0.571327         1.15408        -2.13383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77233501     iterations=     7 aa     0.959108         1.62845        0.996847    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15842072     iterations=    11 aa     0.386225         2.40373       -0.874284    
guidesymopt> BEST orientation guidesym value     -23.42880554     for aa     -1.604859245        -1.491284244       -0.2662336141E-01 acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.1976648     RMS=    0.7342155577E-02
guidesymcheck> mean and sd:         0.1293268060        0.3042292458 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.1835413023        1.1835413023       -3.0344924215
      54        1.3735317069        1.3735317069       -3.8957499633
guidesymcheck> suggest replacing atom       54 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72748 E=     -120.5746817759 steps=   78 RMS= 0.66753E-02                               t=     4322.4
guidesymcheck> suggest replacing atom        8 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72749 E=     -121.4329851941 steps=   64 RMS= 0.56196E-02                               t=     4322.5
guidesymcheck> mean and sd:         0.1405585485        0.3369619622 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      22        1.2132842559        2.1603234346       -2.6619197063
      17        1.2618073200        1.3649352955       -3.2709844341
      32        1.3157626330        1.3500484247       -3.3725514154
       8        1.3170875811        2.5006288835       -3.5662998857
guidesymcheck> suggest replacing atom        8 with missing image for atom       22
guidesymcheck> suggest replacing atom       32 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72750 E=     -121.3440749835 steps=   79 RMS= 0.75381E-02                               t=     4322.5
guidesymcheck> suggest replacing atom       22 with missing image for atom        8
guidesymcheck> suggest replacing atom       17 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72751 E=     -121.0823267780 steps=   93 RMS= 0.67441E-02                               t=     4322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72752 E=    -120.525621623740     steps=   93 RMS= 0.58074E-02 Markov E=    -122.197664817752     t=     4322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72753 E=    -122.198198490532     steps=   58 RMS= 0.60439E-02 Markov E=    -122.197664817752     t=     4322.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72754 E=    -121.551799165182     steps=   61 RMS= 0.56843E-02 Markov E=    -122.198198490532     t=     4322.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72755 E=    -122.074028563423     steps=   66 RMS= 0.58838E-02 Markov E=    -122.198198490532     t=     4322.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72756 E=    -121.659488651609     steps=   65 RMS= 0.78950E-02 Markov E=    -122.198198490532     t=     4322.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72757 E=    -122.198082588589     steps=   51 RMS= 0.66617E-02 Markov E=    -122.198198490532     t=     4322.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72758 E=    -121.769694710302     steps=   75 RMS= 0.77221E-02 Markov E=    -122.198082588589     t=     4322.8
guidesymopt> initial guidesym value for identity orientation=    -19.91632332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.00932655    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.00932655     iterations=    12 aa     -2.32955        0.900715        -1.17311    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.00932655     iterations=     9 aa    -0.165860        -2.30311        0.789365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65130146     iterations=     9 aa      1.55439        0.841919        0.249659    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.00932655     iterations=    15 aa    -0.609069         1.10012         2.34903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67291970     iterations=    15 aa     -1.10371       -0.151201         2.39413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69793243     iterations=     7 aa      1.40267         1.47759        -1.25184    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.00932655     iterations=    13 aa     -2.35750        0.627210        -1.08235    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.00932655     iterations=    14 aa     -1.91875        -1.08458       -0.292761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89334623     iterations=    12 aa    -0.422458E-01     2.37805       -0.699358    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27924492     iterations=    17 aa     0.386739         1.19106        -2.02150    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.00932655     iterations=    14 aa      2.03204        -1.95129         1.45310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69865061     iterations=     9 aa    -0.894428         2.11615       -0.766199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03668861     iterations=    15 aa     -1.00909        -1.44311        0.303351    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.00932655     iterations=    13 aa     0.322662        -2.36852        0.989844    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.58079342     iterations=     7 aa     0.478982         1.18433       -0.945084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27924492     iterations=     8 aa     -1.11722       -0.175529E-02     1.36945    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.00932655     iterations=     7 aa      1.06100       -0.558483E-01    -1.51570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27924492     iterations=     8 aa     -1.02431        0.274880        0.896163    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.00932655     iterations=    24 aa     -2.29033       -0.191187       -0.756332    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.00932655     iterations=     9 aa      1.06803       -0.907726E-01    -1.57359    
guidesymopt> BEST orientation guidesym value     -23.00932655     for aa      1.068030987       -0.9077255932E-01    -1.573594542     acc/rej=    10    10
guidesymcheck> called for configuration with energy=    -121.7696947     RMS=    0.7722083043E-02
guidesymcheck> mean and sd:         0.1531606977        0.2878050596 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.1953513394        1.1953513394       -2.6266334103
      32        1.2762014955        1.2762014955       -3.3266751170
guidesymcheck> suggest replacing atom       32 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72759 E=     -120.4107824011 steps=   95 RMS= 0.51918E-02                               t=     4322.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72760 E=     -121.7702177127 steps=   25 RMS= 0.66058E-02                               t=     4322.9
guidesymcheck> mean and sd:         0.1396309185        0.2465763116 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        0.9340058961        0.9850437687       -3.4765176608
       8        0.9598085188        2.1551598582       -2.6215923062
guidesymcheck> suggest replacing atom        8 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72761 E=     -121.7704599529 steps=   26 RMS= 0.66015E-02                               t=     4323.0
guidesymcheck> suggest replacing atom       55 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72762 E=     -121.0168924184 steps=   96 RMS= 0.68737E-02                               t=     4323.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72763 E=    -121.411179419737     steps=   57 RMS= 0.68770E-02 Markov E=    -121.769694710302     t=     4323.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72764 E=    -120.560773266904     steps=   82 RMS= 0.75715E-02 Markov E=    -121.769694710302     t=     4323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72765 E=    -120.955018791796     steps=   65 RMS= 0.64830E-02 Markov E=    -121.769694710302     t=     4323.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72766 E=    -121.770089844090     steps=   61 RMS= 0.64143E-02 Markov E=    -121.769694710302     t=     4323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72767 E=    -121.769752089600     steps=   93 RMS= 0.64695E-02 Markov E=    -121.770089844090     t=     4323.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72768 E=    -120.118877500632     steps=  106 RMS= 0.61873E-02 Markov E=    -121.769752089600     t=     4323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72769 E=    -121.770523319059     steps=   74 RMS= 0.58043E-02 Markov E=    -121.769752089600     t=     4323.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72770 E=    -120.644270762814     steps=   58 RMS= 0.79733E-02 Markov E=    -121.770523319059     t=     4323.3
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72771 E=    -120.944504718073     steps=   86 RMS= 0.74971E-02 Markov E=    -121.770523319059     t=     4323.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72772 E=    -121.770370556295     steps=   69 RMS= 0.64947E-02 Markov E=    -121.770523319059     t=     4323.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72773 E=    -121.769242338507     steps=   58 RMS= 0.77770E-02 Markov E=    -121.770370556295     t=     4323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72774 E=    -120.398164413036     steps=  100 RMS= 0.61689E-02 Markov E=    -121.769242338507     t=     4323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72775 E=    -121.770304602664     steps=   47 RMS= 0.69037E-02 Markov E=    -121.769242338507     t=     4323.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72776 E=    -121.247698157877     steps=   58 RMS= 0.74468E-02 Markov E=    -121.770304602664     t=     4323.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72777 E=    -121.218390399236     steps=  111 RMS= 0.66951E-02 Markov E=    -121.770304602664     t=     4323.6
guidesymopt> initial guidesym value for identity orientation=    -20.42030083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.34370176    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83443932     iterations=     9 aa      2.71081        -1.00370        0.467894    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.34370176     iterations=    14 aa    -0.605860         3.32135        -1.44350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49026738     iterations=    11 aa     -1.05397        0.611063E-02    -1.42014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49026738     iterations=     9 aa    -0.346012E-01    -1.05165         1.40798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06686421     iterations=    10 aa    -0.492847        -2.05911        -1.34445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49026738     iterations=     7 aa     -1.01493       -0.127954        -1.18246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25866058     iterations=    20 aa     -1.14706       -0.183941         1.67898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69669730     iterations=     5 aa      1.11846         1.23798       -0.480657    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06686421     iterations=    22 aa     -1.09611        -2.00301        -1.63187    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76902814     iterations=    13 aa    -0.796514        -1.36782        0.379297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19473500     iterations=    14 aa     -1.93651       -0.551956        -1.90080    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25866058     iterations=     9 aa    -0.617666        0.807090       -0.267213    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16598225     iterations=    11 aa    -0.405995         2.38406       -0.346392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49784692     iterations=     7 aa      2.69986         1.52802       -0.199557E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74436567     iterations=    14 aa    -0.987111        0.793969E-01    0.260468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.34370176     iterations=    19 aa     0.428023        0.876085        0.610771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19473500     iterations=     8 aa    -0.863016E-01     1.54751        0.727643E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.34370176     iterations=    16 aa    -0.565790         1.10485         2.27391    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74015735     iterations=    10 aa    -0.486441        -1.37876         1.56420    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.34370176     iterations=    19 aa     -1.95325        -1.02085       -0.341948    
guidesymopt> BEST orientation guidesym value     -23.34370176     for aa      1.621770586        -2.136488137         1.380957111     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2183904     RMS=    0.6695065902E-02
guidesymcheck> mean and sd:         0.1618930480        0.3593551527 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        1.2425994974        1.2425994974       -3.6799125367
       9        1.5934380498        1.5934380498       -3.3421359019
      11        1.8037035747        1.8037035747       -3.3089206638
guidesymcheck> suggest replacing atom       11 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72778 E=     -120.4718356025 steps=   48 RMS= 0.79739E-02                               t=     4323.7
guidesymcheck> suggest replacing atom       49 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72779 E=     -121.3788820510 steps=   46 RMS= 0.78390E-02                               t=     4323.7
guidesymcheck> mean and sd:         0.1555526716        0.3406746844 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      49        1.2565944331        2.4991939305       -2.1648263363
       9        1.3806668562        2.9741049061       -3.3479692659
      53        1.7764055881        1.7970699584       -3.2882676413
guidesymcheck> suggest replacing atom       53 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72780 E=     -120.7953704060 steps=   59 RMS= 0.78535E-02                               t=     4323.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72781 E=     -121.3787048626 steps=   71 RMS= 0.75976E-02                               t=     4323.8
guidesymcheck> new minimum improves the energy from     -121.2183904     to     -121.3788821    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72782 E=    -121.379387657275     steps=   53 RMS= 0.60862E-02 Markov E=    -121.378882051001     t=     4323.8
guidesymopt> initial guidesym value for identity orientation=    -20.54567458    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.64566273    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.64566273     iterations=    17 aa    -0.645979         1.08562         2.38724    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.64566273     iterations=    13 aa     -2.09958       -0.769575       -0.481953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68560204     iterations=     7 aa      1.95153       -0.265515        -1.84744    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.64566273     iterations=    11 aa     -2.36192        0.223809       -0.937550    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92311790     iterations=     9 aa      2.09998       -0.551290       -0.226335E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38364275     iterations=    16 aa      2.20805        -1.71410        -1.21310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40695653     iterations=     8 aa      1.10604         1.87586        0.326612    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40695653     iterations=    13 aa    -0.809464       -0.562217       -0.269439    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07681778     iterations=    16 aa     -1.02802        0.940874        0.187759    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40695653     iterations=    18 aa     -1.01369       -0.195526        -1.03066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38763277     iterations=     6 aa      1.10978        0.281764         1.95493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28363431     iterations=     7 aa    -0.701501        -1.45573       -0.683875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34042018     iterations=     9 aa     -1.12250       -0.446752         2.00043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07681778     iterations=    11 aa     -1.52990        0.627908E-01     1.33229    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40695653     iterations=    18 aa      1.74560         1.27681       -0.141099    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92311790     iterations=    15 aa    -0.353795         1.09078        -1.85320    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34042018     iterations=    13 aa     -1.00900        0.222600        0.938616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56431840     iterations=     8 aa    -0.127541E-01   -0.185338E-01    0.149693    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.64566273     iterations=    15 aa    -0.680834        -2.13964        0.529594    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40695653     iterations=    16 aa     0.890889        -1.10750         2.64978    
guidesymopt> BEST orientation guidesym value     -23.64566273     for aa    -0.6808341638        -2.139642367        0.5295940620     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3793877     RMS=    0.6086209505E-02
guidesymcheck> mean and sd:         0.1157036573        0.2773532056 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.1271336715        1.1271336715       -3.5588555686
       9        1.1740871279        1.1740871279       -3.3410706995
      17        1.2386674408        1.2386674408       -3.8097542320
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72783 E=     -120.1232427027 steps=   78 RMS= 0.76294E-02                               t=     4323.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72784 E=     -121.3819378833 steps=   26 RMS= 0.58038E-02                               t=     4323.9
guidesymcheck> mean and sd:         0.1180056540        0.2808771749 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.1252480955        2.2523817670       -3.5588728845
       9        1.1338473563        2.3079344842       -3.3302787432
      54        1.2674564294        1.2678753613       -3.8269944837
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72785 E=     -120.8369192033 steps=   78 RMS= 0.52130E-02                               t=     4324.0
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72786 E=     -121.3802413036 steps=   22 RMS= 0.69138E-02                               t=     4324.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72787 E=    -120.422259343081     steps=   69 RMS= 0.77811E-02 Markov E=    -121.379387657275     t=     4324.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72788 E=    -120.866146012347     steps=   73 RMS= 0.76301E-02 Markov E=    -121.379387657275     t=     4324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72789 E=    -118.866862847079     steps=  112 RMS= 0.77923E-02 Markov E=    -121.379387657275     t=     4324.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72790 E=    -121.412414174995     steps=   63 RMS= 0.78908E-02 Markov E=    -121.379387657275     t=     4324.2
guidesymopt> initial guidesym value for identity orientation=    -20.41376365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.62526304    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12846779     iterations=     9 aa      2.10791       -0.505871        0.540593    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90695654     iterations=    15 aa    -0.336269         1.80773       -0.379747E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.62526304     iterations=    18 aa     -2.27167       -0.312582       -0.708187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16787473     iterations=     6 aa      1.34015       -0.992392       -0.947625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03946217     iterations=     7 aa      2.75100       -0.542255       -0.187864    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.62526304     iterations=    13 aa     -1.12310        -1.90485        0.281797    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12846779     iterations=    13 aa      2.21537        0.948655         1.20545    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28331271     iterations=    15 aa     0.483533       -0.804380       -0.374809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15816550     iterations=     9 aa     -1.31638         1.13093         1.32211    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.62526304     iterations=     9 aa     -2.35746        0.786261        -1.13591    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.62526304     iterations=    16 aa     -2.34473        0.888390        -1.16818    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.62526304     iterations=     7 aa     -2.25283         1.31693        -1.28968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21120958     iterations=    12 aa     0.694493        -3.29658        -1.36241    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03946217     iterations=    12 aa    -0.293849       -0.225595        0.927819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28331271     iterations=    19 aa     0.917829       -0.313152        0.921104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90695654     iterations=    11 aa      2.10262        0.957224        -1.72075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28331271     iterations=    11 aa     0.401012       -0.857171       -0.566506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21120958     iterations=     9 aa    -0.188034         2.39300        0.878785    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16787473     iterations=     7 aa     0.302007        -2.05959        -2.02504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87701557     iterations=    17 aa    -0.419542         1.16122        -2.52975    
guidesymopt> BEST orientation guidesym value     -23.62526304     for aa     -2.271673682       -0.3125824568       -0.7081874289     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4124142     RMS=    0.7890771990E-02
guidesymcheck> mean and sd:         0.0960725750        0.2530940041 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        0.9816308802        0.9816308802       -2.5729037234
       9        1.4873142962        1.4873142962       -2.8646434200
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72791 E=     -121.6381825094 steps=   71 RMS= 0.68496E-02                               t=     4324.2
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72792 E=     -122.3346981970 steps=   94 RMS= 0.40054E-02                               t=     4324.3
guidesymcheck> mean and sd:         0.0913651217        0.2318995475 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      12        0.9168873249        1.8985182051       -2.3230169297
       9        1.3113106051        2.7986249013       -3.5013092331
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72793 E=     -121.2993730523 steps=   57 RMS= 0.72934E-02                               t=     4324.3
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72794 E=     -122.1238606242 steps=   54 RMS= 0.64172E-02                               t=     4324.4
guidesymcheck> new minimum improves the energy from     -121.4124142     to     -122.3346982    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72795 E=    -121.564407018553     steps=  118 RMS= 0.79676E-02 Markov E=    -122.334698196972     t=     4324.4
guidesymopt> initial guidesym value for identity orientation=    -20.24619276    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25806588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36149845     iterations=    10 aa     -2.33728        -1.06900         1.17580    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.19721399     iterations=     9 aa     0.560546        0.777586        0.294343    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36149845     iterations=    14 aa     -1.66780         1.48235        0.549178E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26762260     iterations=     9 aa     -1.53323       -0.549582        0.574977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22665090     iterations=    10 aa      1.87742        -1.11141        0.384951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33614676     iterations=     8 aa     0.728333         2.14024        0.518110    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.19721399     iterations=    13 aa     -2.19908       -0.511331       -0.618608    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17457156     iterations=     8 aa    -0.912557         2.24759       -0.154764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76040226     iterations=     8 aa     -1.98033        0.241839       -0.943354E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33614676     iterations=    22 aa      1.36011         1.74777        0.155561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25806588     iterations=     8 aa    -0.346474E-02   -0.216428E-01     2.27914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06703539     iterations=     9 aa      1.29510         1.99962        0.760854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.78413900     iterations=    12 aa      2.13504        0.668568        0.620277    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33614676     iterations=    11 aa    -0.529182         2.39357         1.04916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77818719     iterations=    11 aa      1.28227         2.69472       -0.600288    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25806588     iterations=     7 aa    -0.159818E-01    0.125653E-01    -1.87742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36149845     iterations=    15 aa    -0.146065        -1.03787        -1.72033    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.19721399     iterations=    12 aa     0.599129        -2.36174         1.08219    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93586189     iterations=    13 aa      1.89349       -0.839372         1.15118    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84954409     iterations=     9 aa     -1.23128        0.868613        -1.60810    
guidesymopt> BEST orientation guidesym value     -24.19721399     for aa     -2.199080181       -0.5113309411       -0.6186077704     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3346982     RMS=    0.7967551245E-02
guidesymcheck> mean and sd:         0.0740450156        0.2675773098 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      12        1.1945313883        1.1945313883       -2.3230169297
      22        1.2494066425        1.2494066425       -3.8520772447
      54        1.2696434561        1.2696434561       -3.8101808075
guidesymcheck> suggest replacing atom       54 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72796 E=     -122.3954052722 steps=   72 RMS= 0.74322E-02                               t=     4324.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72797 E=     -122.0451414653 steps=   76 RMS= 0.37279E-02                               t=     4324.5
guidesymcheck> mean and sd:         0.0719905764        0.2593833218 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      12        1.0984424546        2.2929738429       -2.8352088415
      17        1.1596008053        1.1626576589       -3.4144852391
      54        1.3240541177        2.5936975737       -3.8133770107
guidesymcheck> suggest replacing atom       54 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72798 E=     -121.7480309514 steps=   54 RMS= 0.76717E-02                               t=     4324.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72799 E=     -121.8114216671 steps=   81 RMS= 0.74600E-02                               t=     4324.6
guidesymcheck> new minimum improves the energy from     -122.3346982     to     -122.3954053    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72800 E=    -121.101647455076     steps=   69 RMS= 0.78459E-02 Markov E=    -122.395405272220     t=     4324.6
guidesymopt> initial guidesym value for identity orientation=    -20.15345162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.15001054    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66298296     iterations=     5 aa     0.446484        0.205016        0.795106    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97219329     iterations=     9 aa    -0.508280         1.82570        0.247821    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26275353     iterations=     8 aa     -1.02308       -0.968606        -2.81310    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.15001054     iterations=    14 aa    -0.447725         1.10647         2.11200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17039424     iterations=    11 aa     -1.79607         2.60508        0.748186E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80571651     iterations=    11 aa    -0.362372       -0.508952        -2.94858    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.15001054     iterations=    16 aa     -2.26690         1.23421        -1.28739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59413416     iterations=     9 aa      1.41948        0.898083       -0.864852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01316228     iterations=    10 aa     -1.26628        -1.90722        -1.53352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26275353     iterations=    10 aa     0.533289       -0.764286       -0.280654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.59413416     iterations=    14 aa     0.652442        -1.55990         1.30614    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18275352     iterations=    17 aa      1.07721         1.97379        0.312360    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79510018     iterations=     9 aa      1.64655       -0.556216        0.318847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75533205     iterations=    11 aa    -0.386241         2.01191        -2.59805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02170662     iterations=    11 aa     -1.30900         2.83806        0.516962    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.15001054     iterations=     6 aa      1.01570        0.138203        -1.20236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17094306     iterations=     8 aa      2.33161        0.342500        0.982964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17094306     iterations=    17 aa      1.98991         1.86408         1.44451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62919342     iterations=    24 aa      1.16573        0.385877         1.08823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18275352     iterations=     8 aa     0.728009        -1.03236         2.54048    
guidesymopt> BEST orientation guidesym value     -24.15001054     for aa     -2.266895494         1.234213261        -1.287387396     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3954053     RMS=    0.7845911354E-02
guidesymcheck> mean and sd:         0.0569964256        0.2160264454 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      28        0.8287580323        0.8287580323       -3.3248105413
      11        1.0778109691        1.0778109691       -3.3397995807
      54        1.1211640335        1.1211640335       -2.1863716851
guidesymcheck> suggest replacing atom       54 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72801 E=     -122.4004398814 steps=   63 RMS= 0.65489E-02                               t=     4324.7
guidesymcheck> suggest replacing atom       28 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72802 E=     -121.7535890425 steps=   44 RMS= 0.79081E-02                               t=     4324.7
guidesymcheck> mean and sd:         0.0590130113        0.2236683430 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      49        0.9595503339        0.9703315613       -3.1897351780
      12        1.0778109691        1.0858809233       -3.1014492436
      11        1.1194332213        2.1972441904       -3.3956811771
guidesymcheck> suggest replacing atom       11 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72803 E=     -122.3911914626 steps=   29 RMS= 0.66633E-02                               t=     4324.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72804 E=     -121.5260553436 steps=   60 RMS= 0.73477E-02                               t=     4324.8
guidesymcheck> new minimum improves the energy from     -122.3954053     to     -122.4004399    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72805 E=    -122.400056507814     steps=   51 RMS= 0.75593E-02 Markov E=    -122.400439881395     t=     4324.8
guidesymopt> initial guidesym value for identity orientation=    -20.14529455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.99146357    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19874638     iterations=     9 aa      2.32075        0.265477       -0.715059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75675880     iterations=    12 aa     -1.01359         1.50437        -1.91733    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.99146357     iterations=    16 aa      1.04484       -0.958784        -2.72925    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.99146357     iterations=    24 aa      1.09712       -0.208038        -1.78439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40711254     iterations=    15 aa      1.01393       -0.169614         1.23033    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15749416     iterations=    11 aa      3.11836       -0.190873       -0.763961E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23232720     iterations=    11 aa    -0.597393        0.750173       -0.182765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19874638     iterations=    19 aa     0.190692        -1.03809         1.77123    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70431281     iterations=    10 aa     -1.65245        0.469784        -2.27896    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40711254     iterations=     9 aa      1.05063       -0.665278E-01     1.41593    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.99146357     iterations=    11 aa      1.02076        0.124105        -1.23009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21844992     iterations=    13 aa      1.57156       -0.869772         1.64007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74345602     iterations=    20 aa     -1.16334       -0.676380        0.394132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61948384     iterations=    17 aa     0.132140        -1.60320        -2.50239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40711254     iterations=    15 aa     -2.38696       -0.535685         1.10573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40711254     iterations=    15 aa     0.570771       -0.770626       -0.179409    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.99146357     iterations=    10 aa      1.92635        -1.99069         1.43798    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.99146357     iterations=    16 aa     -1.00894        -1.96026        0.342966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15749416     iterations=    10 aa    -0.178646E-01    0.675985E-02    -1.14941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13792399     iterations=    12 aa    -0.212955        -1.24993       -0.456332    
guidesymopt> BEST orientation guidesym value     -23.99146357     for aa      1.926345820        -1.990689764         1.437975711     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4000565     RMS=    0.7559327853E-02
guidesymcheck> mean and sd:         0.0962023761        0.3042638187 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      54        1.1318135493        1.1318135493       -2.1857421582
      11        1.1443341229        1.1443341229       -3.3363039903
      22        1.2460614030        1.2460614030       -3.9176573782
      17        1.2603639088        1.2603639088       -3.7319816732
guidesymcheck> suggest replacing atom       17 with missing image for atom       54
guidesymcheck> suggest replacing atom       22 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72806 E=     -120.9044130070 steps=   57 RMS= 0.48778E-02                               t=     4324.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       17
guidesymcheck> suggest replacing atom       11 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72807 E=     -121.5136275153 steps=   97 RMS= 0.73441E-02                               t=     4324.9
guidesymcheck> mean and sd:         0.0974254041        0.3084679450 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      11        1.1234456764        2.2677797992       -3.4303415912
      12        1.1443341229        1.1482547122       -2.4884762186
      22        1.2452102439        2.4912716469       -3.1814395567
      53        1.3192428190        1.3251154049       -3.2226008452
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72808 E=     -120.2708793499 steps=   70 RMS= 0.61421E-02                               t=     4325.0
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72809 E=     -121.8641079327 steps=   70 RMS= 0.68231E-02                               t=     4325.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72810 E=    -121.865459599883     steps=   89 RMS= 0.49772E-02 Markov E=    -122.400056507814     t=     4325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72811 E=    -122.400486739089     steps=   48 RMS= 0.67170E-02 Markov E=    -122.400056507814     t=     4325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72812 E=    -122.400571807088     steps=   46 RMS= 0.62993E-02 Markov E=    -122.400486739089     t=     4325.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72813 E=    -121.386559128764     steps=   70 RMS= 0.64345E-02 Markov E=    -122.400571807088     t=     4325.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72814 E=    -122.399818514560     steps=   42 RMS= 0.71761E-02 Markov E=    -122.400571807088     t=     4325.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72815 E=    -122.145704820842     steps=  106 RMS= 0.73010E-02 Markov E=    -122.399818514560     t=     4325.2
guidesymopt> initial guidesym value for identity orientation=    -19.97443986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00501973    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.05587566     iterations=    19 aa      1.13903        0.178361         1.74496    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.57163222     iterations=    18 aa    -0.442232        -2.22342        0.666953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04140256     iterations=    10 aa    -0.519710       -0.565421        0.319599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87632393     iterations=    14 aa     0.489078         1.99803         1.34881    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04140256     iterations=    16 aa      1.90945         1.41596       -0.203789E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.57163222     iterations=    13 aa      1.04729       -0.891412        -2.63811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06800467     iterations=    11 aa     -2.37363        0.137085         1.09339    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.58062190     iterations=    10 aa     -2.63397        -1.19263        0.319323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33609309     iterations=     9 aa    -0.140319         1.10894        -1.35389    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11423842     iterations=    11 aa    -0.647364       -0.849325        0.382107    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06800467     iterations=    10 aa    -0.733789       -0.995619        -2.06389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11423842     iterations=    13 aa    -0.180714         2.28541         1.08671    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96238250     iterations=     8 aa     -1.26126         1.20347         1.24337    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10312105     iterations=    12 aa     -1.44155        0.611288       -0.480518    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73718273     iterations=    13 aa     0.834379         1.05140        -1.22640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93415225     iterations=    14 aa      2.20251        0.238798         1.28548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.52303664     iterations=     6 aa      2.77866        -1.03721        0.547735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00501973     iterations=    12 aa     0.754482E-01   -0.485918E-01     3.07497    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34282106     iterations=    10 aa     0.449308         1.10039        -2.23525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.57163222     iterations=     9 aa      1.06742       -0.793472        -2.52993    
guidesymopt> BEST orientation guidesym value     -23.57163222     for aa      1.067424778       -0.7934722668        -2.529932570     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1457048     RMS=    0.7301002825E-02
guidesymcheck> mean and sd:         0.1314331300        0.3395105730 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      53        1.1562144940        1.1562144940       -3.9098294480
      17        1.2140029214        1.2140029214       -3.8308914747
      49        1.2513652343        1.2513652343       -2.7016604199
      11        1.3690236446        1.3690236446       -3.4227000301
guidesymcheck> suggest replacing atom       11 with missing image for atom       53
guidesymcheck> suggest replacing atom       49 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72816 E=     -122.3175783899 steps=   79 RMS= 0.75765E-02                               t=     4325.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       11
guidesymcheck> suggest replacing atom       17 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72817 E=     -121.1306802931 steps=   58 RMS= 0.70290E-02                               t=     4325.4
guidesymcheck> mean and sd:         0.1312404809        0.3389898363 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.2280037050        1.2316519660       -3.1916873204
      28        1.2513652343        1.4910530884       -2.7854577748
      54        1.3690236446        1.9495589294       -2.8292766347
guidesymcheck> suggest replacing atom       54 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72818 E=     -122.0884595119 steps=   56 RMS= 0.73121E-02                               t=     4325.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72819 E=     -122.1117234598 steps=   77 RMS= 0.70503E-02                               t=     4325.4
guidesymcheck> new minimum improves the energy from     -122.1457048     to     -122.3175784    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72820 E=    -120.395741196074     steps=  102 RMS= 0.60854E-02 Markov E=    -122.317578389856     t=     4325.5
guidesymopt> initial guidesym value for identity orientation=    -20.17261043    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.83334636    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.83334636     iterations=    15 aa     0.784616        0.536912       -0.341202    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21446615     iterations=    15 aa     0.832626        -1.78386       -0.130625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38316190     iterations=    25 aa    -0.467709        0.892894       -0.445444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34716537     iterations=    13 aa    -0.165495        -1.28719       -0.433400    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76577893     iterations=     5 aa     -1.40501        0.237522       -0.832365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25798660     iterations=    14 aa    -0.726581         2.49041         1.04886    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45842581     iterations=    12 aa    -0.255360         1.73714        -1.76426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61069372     iterations=     7 aa    -0.460158        0.177406         2.09073    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25798660     iterations=    18 aa    -0.948412        0.297807        -1.90313    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.83334636     iterations=    29 aa     -2.37107        0.343311       -0.981348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28176248     iterations=     9 aa      1.96289         2.38923        0.930558E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35322606     iterations=    16 aa    -0.767491        -3.20070       -0.426196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76577893     iterations=     7 aa     0.251164        -1.80586         2.18019    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.83334636     iterations=    12 aa     -1.84277        -1.21123       -0.227712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35322606     iterations=    17 aa     -1.79803        -2.85863       -0.317267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36615606     iterations=    11 aa    -0.164702        -2.19355         2.27636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35322606     iterations=     7 aa     0.545362         2.90008        0.394714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76398311     iterations=     8 aa      1.57524       -0.706552        -1.33784    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.83334636     iterations=    18 aa     -1.85032         2.18887        -1.46111    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76760723     iterations=     8 aa     -1.68126        0.384620        -2.20652    
guidesymopt> BEST orientation guidesym value     -23.83334636     for aa     -2.371071601        0.3433109748       -0.9813480301     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3175784     RMS=    0.6085407124E-02
guidesymcheck> mean and sd:         0.1413270730        0.4000076957 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        1.5656486998        1.5656486998       -2.3170218276
      22        1.6624961668        1.6624961668       -3.8556934958
      12        1.8378810891        1.8378810891       -3.3761913913
guidesymcheck> suggest replacing atom       12 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72821 E=     -120.9986871761 steps=   34 RMS= 0.44968E-02                               t=     4325.6
guidesymcheck> suggest replacing atom       11 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72822 E=     -122.4550827629 steps=   36 RMS= 0.66971E-02                               t=     4325.6
guidesymcheck> mean and sd:         0.1319737203        0.3752345088 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      12        1.2595308770        3.0974119661       -3.2314019520
      11        1.4925325296        3.0581812294       -3.0624884172
      17        1.8298950030        1.8384330166       -3.9276347317
guidesymcheck> suggest replacing atom       17 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72823 E=     -122.3191116366 steps=   59 RMS= 0.61388E-02                               t=     4325.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72824 E=     -121.1895542603 steps=   44 RMS= 0.64044E-02                               t=     4325.6
guidesymcheck> new minimum improves the energy from     -122.3175784     to     -122.4550828    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72825 E=    -122.404185627482     steps=   64 RMS= 0.66497E-02 Markov E=    -122.455082762893     t=     4325.7
guidesymopt> initial guidesym value for identity orientation=    -20.25155560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.17338356    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.17338356     iterations=    17 aa      1.08184       -0.713579        -2.47295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.76577209     iterations=     8 aa    -0.698642         2.10136        -1.16129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97280990     iterations=     9 aa     0.110397         2.15833         1.55155    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23447092     iterations=    17 aa     0.364115       -0.594083       -0.395170E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67564852     iterations=     8 aa    -0.361366E-01    0.530252       -0.952073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23447092     iterations=    17 aa     -1.16269         2.15198       -0.666471E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44053682     iterations=    18 aa     -2.58157        -1.18581         2.05439    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23447092     iterations=    18 aa     0.338526         2.52306       -0.598309    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.17338356     iterations=    17 aa     -2.23246         1.38236        -1.31536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42090879     iterations=    19 aa    -0.608873E-02   -0.396696         2.30995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47278012     iterations=     9 aa      1.48304       -0.578715       -0.512711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39899314     iterations=    12 aa      1.21873         1.76642        0.311559    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.17338356     iterations=    19 aa     -2.12837         1.66873        -1.38082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39899314     iterations=    14 aa     0.680165        -1.20318         2.45197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47278012     iterations=     9 aa    -0.705848         1.74773        -1.71091    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.17338356     iterations=    17 aa    -0.426429         1.09686         2.09071    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.17338356     iterations=    25 aa     -1.87140         2.16094        -1.46482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41204765     iterations=    13 aa      1.98849       -0.594177        0.502733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48190122     iterations=     9 aa      1.68854        0.251337        0.668291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41204765     iterations=    23 aa     0.125131E-01    -2.21840        -1.04481    
guidesymopt> BEST orientation guidesym value     -24.17338356     for aa     -2.128373449         1.668731080        -1.380822992     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4550828     RMS=    0.6649710520E-02
guidesymcheck> mean and sd:         0.0766906966        0.2800102020 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.1827690206        1.1827690206       -3.0239610447
      22        1.7895859413        1.7895859413       -3.9982703599
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72826 E=     -120.5565626229 steps=   49 RMS= 0.52345E-02                               t=     4325.7
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72827 E=     -122.4031430284 steps=   31 RMS= 0.72065E-02                               t=     4325.8
guidesymcheck> mean and sd:         0.0794987429        0.2911450211 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        0.9932470449        1.8301547185       -3.5137046581
      49        1.1350117182        2.3177807387       -2.8223315244
      17        1.8607188360        1.8617598375       -3.9337236602
guidesymcheck> suggest replacing atom       17 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72828 E=     -120.9471486670 steps=   80 RMS= 0.79056E-02                               t=     4325.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72829 E=     -122.4555608137 steps=   37 RMS= 0.51687E-02                               t=     4325.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72830 E=    -122.455459281616     steps=   92 RMS= 0.63728E-02 Markov E=    -122.455082762893     t=     4325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72831 E=    -122.455265684519     steps=   63 RMS= 0.63163E-02 Markov E=    -122.455459281616     t=     4325.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72832 E=    -122.253404058134     steps=   53 RMS= 0.70171E-02 Markov E=    -122.455265684519     t=     4326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72833 E=    -122.455750497305     steps=   55 RMS= 0.48883E-02 Markov E=    -122.455265684519     t=     4326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72834 E=    -122.455082375153     steps=   61 RMS= 0.64012E-02 Markov E=    -122.455750497305     t=     4326.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72835 E=    -122.455778052945     steps=   79 RMS= 0.48246E-02 Markov E=    -122.455082375153     t=     4326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72836 E=    -120.123992728932     steps=  126 RMS= 0.47880E-02 Markov E=    -122.455778052945     t=     4326.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72837 E=    -120.879561586050     steps=   89 RMS= 0.79928E-02 Markov E=    -122.455778052945     t=     4326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72838 E=    -122.455344968640     steps=   64 RMS= 0.61794E-02 Markov E=    -122.455778052945     t=     4326.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72839 E=    -120.915326783597     steps=  110 RMS= 0.57702E-02 Markov E=    -122.455344968640     t=     4326.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72840 E=    -122.089043864410     steps=   60 RMS= 0.79569E-02 Markov E=    -122.455344968640     t=     4326.3
guidesymopt> initial guidesym value for identity orientation=    -20.27198383    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.05336155    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09136988     iterations=     9 aa     0.332798       -0.361109         1.18426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58679918     iterations=     7 aa      1.47582         1.25252         1.45623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38868248     iterations=    14 aa     -1.63692        -2.00807        -1.34892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13471127     iterations=    13 aa     -1.63062        0.386314         1.38369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95412464     iterations=    14 aa     -2.54256        -1.52499        0.264362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74824727     iterations=     8 aa      1.43710       -0.556589         1.82645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51568909     iterations=    17 aa     0.745167         1.88434         1.83502    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57765029     iterations=    19 aa     -2.08782        0.784990        0.590259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18137345     iterations=     9 aa      1.68528        -2.16686       -0.950984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09461180     iterations=     8 aa    -0.753117        -1.11207        0.500413    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57765029     iterations=    13 aa     -1.86854         1.14792        0.378640    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57765029     iterations=    11 aa     -2.18439        0.572276        0.701225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58679918     iterations=    17 aa     0.183075         1.89047        -2.09271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47332389     iterations=    17 aa     -2.83438         1.36040         1.60178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74824727     iterations=    14 aa      2.40443        0.441576        -1.82770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74824727     iterations=     9 aa    -0.736537        -1.16214        -1.14262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63914604     iterations=     8 aa      1.80221         2.23195        0.202283    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35895674     iterations=    13 aa      1.59674        -1.01360       -0.169225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74824727     iterations=    20 aa     -2.33509        0.203141         1.72431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57765029     iterations=     9 aa     -2.39045       -0.331790         1.08923    
guidesymopt> BEST orientation guidesym value     -24.05336155     for aa     -2.149615520         1.603927498        -1.362485115     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.0890439     RMS=    0.7956888042E-02
guidesymcheck> mean and sd:         0.0866893623        0.2417755889 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.1305564197        1.1305564197       -3.5731300198
      17        1.2648079178        1.2648079178       -3.9123223730
guidesymcheck> suggest replacing atom       17 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72841 E=     -122.0916155032 steps=   35 RMS= 0.72139E-02                               t=     4326.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72842 E=     -121.8328181117 steps=   82 RMS= 0.70205E-02                               t=     4326.4
guidesymcheck> mean and sd:         0.0931231430        0.2722019956 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.3396915200        1.4550582617       -3.2333329895
      17        1.4709273250        2.7357352428       -3.9687623570
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72843 E=     -122.1075636729 steps=   51 RMS= 0.63323E-02                               t=     4326.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72844 E=     -120.0188478981 steps=   48 RMS= 0.60860E-02                               t=     4326.5
guidesymcheck> new minimum improves the energy from     -122.0890439     to     -122.1075637    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72845 E=    -121.397037375362     steps=  115 RMS= 0.76363E-02 Markov E=    -122.107563672862     t=     4326.5
guidesymopt> initial guidesym value for identity orientation=    -20.37022613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.80961350    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.80961350     iterations=     9 aa    -0.402837         1.10048         2.08028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46761767     iterations=    18 aa     0.167448        -1.17530         1.80108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54147346     iterations=    16 aa     -1.33949        0.778622       -0.673588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52425345     iterations=     9 aa     0.881771       -0.452561        0.737449    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.80961350     iterations=    16 aa     0.968341        0.224429        -1.01249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54147346     iterations=     8 aa     -1.46964       -0.494649        0.684765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68839845     iterations=    10 aa      1.48504       -0.538082         1.84691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46761767     iterations=    11 aa     -1.03760       -0.200011       -0.950035    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.80961350     iterations=     8 aa      1.05133       -0.834269        -2.59726    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52425345     iterations=    12 aa      1.04915       -0.129467         1.37688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46761767     iterations=    12 aa      2.15876        -1.26994        -1.31563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40535980     iterations=     7 aa    -0.588958       -0.938538E-01   -0.959177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00960207     iterations=    11 aa      1.26159        -1.81323        -1.32285    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52425345     iterations=    12 aa     0.149388E-01    -1.03981        -1.24793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40908028     iterations=    16 aa      2.47018        -1.90614       -0.488824E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15294850     iterations=    11 aa     -1.21058        0.948852        0.665728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54147346     iterations=    12 aa     0.840218         1.82960         1.79709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52425345     iterations=    14 aa     -1.75478        -2.44336         1.52846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68839845     iterations=    16 aa     -1.74313         1.05159         1.24534    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05870185     iterations=    11 aa     -1.21455        -1.01867        0.438401    
guidesymopt> BEST orientation guidesym value     -23.80961350     for aa    -0.4028368421         1.100479950         2.080279536     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1075637     RMS=    0.7636274313E-02
guidesymcheck> mean and sd:         0.1118059768        0.2835047891 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.0686177781        1.0686177781       -3.7198476570
      53        1.0876867514        1.0876867514       -3.6149149258
      17        1.4694601703        1.4694601703       -3.9729519989
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72846 E=     -122.0886775070 steps=   41 RMS= 0.70432E-02                               t=     4326.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72847 E=     -120.0189941939 steps=   50 RMS= 0.55442E-02                               t=     4326.6
guidesymcheck> mean and sd:         0.1040046963        0.2526156475 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.9198492528        1.9884670309       -2.5881355582
      17        1.0656416082        2.5351017785       -3.7952778894
      53        1.1917845403        2.2794712916       -3.5622214526
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72848 E=     -122.0854895574 steps=   44 RMS= 0.73153E-02                               t=     4326.7
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72849 E=     -120.8038999365 steps=   70 RMS= 0.72050E-02                               t=     4326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72850 E=    -120.803612880240     steps=   60 RMS= 0.68287E-02 Markov E=    -122.107563672862     t=     4326.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72851 E=    -122.089975397313     steps=   85 RMS= 0.79152E-02 Markov E=    -122.107563672862     t=     4326.8
guidesymopt> initial guidesym value for identity orientation=    -20.27041721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.03863381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26072840     iterations=     6 aa     -2.29114         1.03404        0.502399    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.03863381     iterations=    11 aa     0.237082        0.964849         1.00542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51471038     iterations=    27 aa     -1.85385        0.672926         1.73937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96465105     iterations=    12 aa     0.352911        0.366083         1.57622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38735947     iterations=    19 aa     0.887546        -1.97675       -0.267048    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95688943     iterations=    14 aa     0.330404         3.06143       -0.369381    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.03863381     iterations=     9 aa      1.90029        -2.01833         1.42151    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.03863381     iterations=    12 aa      1.09651       -0.386512        -2.04283    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38225972     iterations=    13 aa     0.820705         1.33834        -2.49390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63637405     iterations=     9 aa     0.166010        -3.20954       -0.457913    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.03863381     iterations=    16 aa     -2.35555        0.766117        -1.13157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63637405     iterations=    19 aa      1.70345        -2.53299       -0.456069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35562163     iterations=    11 aa    -0.404599       -0.405593        0.244239    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.03863381     iterations=    12 aa     0.666928        0.673707        0.118780E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.03863381     iterations=    12 aa    -0.796882E-01    -2.32216        0.814632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18173104     iterations=    16 aa    -0.454011        0.889867        -2.66570    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51471038     iterations=    17 aa     0.380639E-01     1.62382       -0.800883E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58157727     iterations=    12 aa     0.501591        -1.86112        -1.44263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58157727     iterations=    15 aa      1.40266       -0.974703       -0.449049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25900234     iterations=    11 aa    -0.749846        0.892496        0.306526    
guidesymopt> BEST orientation guidesym value     -24.03863381     for aa      1.900292654        -2.018331391         1.421505738     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0899754     RMS=    0.7915180077E-02
guidesymcheck> mean and sd:         0.0871474234        0.2405284175 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.1416572541        1.1416572541       -3.5650671206
      17        1.2478782165        1.2478782165       -3.9262225696
guidesymcheck> suggest replacing atom       17 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72852 E=     -122.0855119661 steps=   35 RMS= 0.71608E-02                               t=     4326.8
guidesymcheck> suggest replacing atom       53 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72853 E=     -121.8056996569 steps=   77 RMS= 0.58914E-02                               t=     4326.9
guidesymcheck> mean and sd:         0.0937256955        0.2710427137 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.3316000100        1.4582831959       -2.7735143396
      17        1.4601802290        2.7080584456       -3.9151019857
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72854 E=     -122.0907728797 steps=   43 RMS= 0.76179E-02                               t=     4326.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72855 E=     -120.0186258821 steps=   44 RMS= 0.59618E-02                               t=     4326.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72856 E=    -121.184468039473     steps=   93 RMS= 0.69678E-02 Markov E=    -122.089975397313     t=     4327.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72857 E=    -121.338275165000     steps=   64 RMS= 0.74196E-02 Markov E=    -122.089975397313     t=     4327.0
guidesymopt> initial guidesym value for identity orientation=    -20.40652090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.68312252    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15562436     iterations=    22 aa      1.82015       -0.286601        -1.44660    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42901083     iterations=    15 aa     0.776140E-02    -2.23668       -0.770613    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.68312252     iterations=    19 aa      1.05423       -0.356369E-01    -1.50477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03073421     iterations=    12 aa    -0.624272E-01   -0.515061        -2.01690    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.68312252     iterations=    15 aa     -2.19979         1.47765        -1.33370    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.68312252     iterations=    14 aa     -1.66847         2.44206        -1.49002    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33649252     iterations=    20 aa     -2.28043        0.244946         1.74765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63195153     iterations=    15 aa     0.849375         2.35878        -1.07571    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.68312252     iterations=    16 aa     -1.75753        -1.32082       -0.159791    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93142124     iterations=    14 aa     -1.18366       -0.442583        0.425783    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.68312252     iterations=     8 aa    -0.653004        -2.15131        0.541934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45175234     iterations=    10 aa     -1.55956       -0.424712        0.452291    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.68312252     iterations=    15 aa      1.03507       -0.934202        -2.71582    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.68312252     iterations=    16 aa     0.852491        0.444890       -0.564407    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.68312252     iterations=    17 aa      1.03015        0.563654E-01    -1.34480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42901083     iterations=    14 aa    -0.929798        0.464752        0.785372    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.68312252     iterations=    16 aa      1.09738       -0.461879        -2.15137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63195153     iterations=     9 aa     0.593574         2.38443       -0.991964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42901083     iterations=    10 aa    -0.532427        0.860895       -0.223914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42901083     iterations=    13 aa      1.72312        -1.28009        0.299750    
guidesymopt> BEST orientation guidesym value     -23.68312252     for aa     -2.199787050         1.477650131        -1.333699126     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -121.3382752     RMS=    0.7419587198E-02
guidesymcheck> mean and sd:         0.1408854370        0.3709357687 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      53        1.4286164446        1.4286164446       -3.4676822230
      22        1.6832563264        1.6832563264       -3.9813861493
      51        1.7604634831        1.7604634831       -2.8015085486
guidesymcheck> suggest replacing atom       51 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72858 E=     -121.4795647086 steps=  102 RMS= 0.52147E-02                               t=     4327.1
guidesymcheck> suggest replacing atom       53 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72859 E=     -120.2813817421 steps=   56 RMS= 0.71949E-02                               t=     4327.2
guidesymcheck> mean and sd:         0.1305564985        0.3396201988 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.2646435008        2.6932599453       -2.4262256636
      17        1.4936865425        1.5417760241       -3.8399439107
      51        1.7145145566        3.4749780398       -3.5881195301
guidesymcheck> suggest replacing atom       51 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72860 E=     -121.1775223093 steps=   84 RMS= 0.77118E-02                               t=     4327.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72861 E=     -120.8218505913 steps=   58 RMS= 0.61523E-02                               t=     4327.2
guidesymcheck> new minimum improves the energy from     -121.3382752     to     -121.4795647    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72862 E=    -120.875462812266     steps=  113 RMS= 0.55808E-02 Markov E=    -121.479564708606     t=     4327.3
guidesymopt> initial guidesym value for identity orientation=    -20.36875627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.57310971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16987522     iterations=     9 aa    -0.985639        -1.26752         2.77388    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.57310971     iterations=    21 aa     -1.80206        -1.27103       -0.196121    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.57310971     iterations=     7 aa    -0.840101        -2.06961        0.439044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33857820     iterations=     7 aa     0.256997         1.08774        -1.61752    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26780127     iterations=    13 aa    -0.296886       -0.544293        0.738099    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66259149     iterations=     7 aa     -2.29408        -1.22475         1.32989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77702404     iterations=    16 aa     -1.90677        -2.07644       -0.461272    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44941413     iterations=    15 aa      2.62096        0.237036E-02    -1.96651    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.57310971     iterations=    19 aa     -2.07791       -0.826892       -0.455530    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.57310971     iterations=    21 aa      1.13887        -2.29689         1.23734    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26780127     iterations=    13 aa      1.93767         1.63629        0.855853E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66259149     iterations=    18 aa     0.845080       -0.502453        0.561415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26780127     iterations=    15 aa    -0.661558        0.303588E-01    -1.42393    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.57310971     iterations=    16 aa      1.09058       -0.545798        -2.27181    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30084420     iterations=    21 aa    -0.428317        -2.19945        -2.01271    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30958415     iterations=    13 aa    -0.673371       -0.731633        0.158250    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31300581     iterations=    15 aa     0.377507         2.02252         2.07103    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30084420     iterations=    13 aa     0.410092        -1.90587        -1.54302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31300581     iterations=    13 aa     0.745130         1.74295         1.79694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66259149     iterations=    10 aa      1.04193         1.16544         2.95158    
guidesymopt> BEST orientation guidesym value     -23.57310971     for aa     -2.077912603       -0.8268917301       -0.4555295365     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4795647     RMS=    0.5580804944E-02
guidesymcheck> mean and sd:         0.1372984901        0.3135024245 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.2288013806        1.2288013806       -3.8731245772
      53        1.3289667183        1.3289667183       -3.3353904302
      17        1.3790081052        1.3790081052       -3.7508265156
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72863 E=     -120.8619774677 steps=   87 RMS= 0.79579E-02                               t=     4327.4
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72864 E=     -120.1851700736 steps=   82 RMS= 0.78106E-02                               t=     4327.4
guidesymcheck> mean and sd:         0.1460922658        0.3397105138 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        1.3264763826        2.7054844878       -2.6321981860
      22        1.3623741679        1.4551683968       -3.5911506547
      51        1.5375136046        2.7663149851       -2.1445491603
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72865 E=     -120.2267659219 steps=   61 RMS= 0.71412E-02                               t=     4327.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72866 E=     -122.3770209470 steps=  124 RMS= 0.72297E-02                               t=     4327.5
guidesymcheck> new minimum improves the energy from     -121.4795647     to     -122.3770209    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72867 E=    -122.376484754260     steps=   55 RMS= 0.70340E-02 Markov E=    -122.377020946986     t=     4327.6
guidesymopt> initial guidesym value for identity orientation=    -20.01495902    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10568481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.17197622     iterations=     8 aa    -0.840789       -0.369990        0.373175E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28355353     iterations=     9 aa     0.976993         1.48753         1.56956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79665388     iterations=     9 aa      1.60130       -0.599928        -1.16639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70409081     iterations=     7 aa      2.11567       -0.722796        -2.01572    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40342907     iterations=    12 aa    -0.477510         2.36523         1.16549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16324231     iterations=     6 aa    -0.332016        0.101892        -1.35227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29146350     iterations=    14 aa     0.113347         1.13651        -1.44934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26689904     iterations=    15 aa      1.25342         1.29152        -1.22296    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.47117530     iterations=    14 aa      1.42593        -2.21545         1.31248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29146350     iterations=    13 aa      2.31707        0.874542         1.32300    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26689904     iterations=     8 aa      1.18689        -1.11293         1.21613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10568481     iterations=     6 aa     0.450502E-01    0.744220E-01    -1.88944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30618395     iterations=    20 aa    -0.373504         2.25958       -0.587263    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.47117530     iterations=    16 aa    -0.546885        -2.19569        0.589310    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.47117530     iterations=     9 aa     -1.90920        -1.11920       -0.291417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10568481     iterations=     9 aa    -0.410210E-01    0.627953E-01    0.355371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30618395     iterations=     8 aa     0.779949       -0.506818        0.529804    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.47117530     iterations=    12 aa     -2.33892        0.950644        -1.19005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17197622     iterations=     9 aa    -0.810789        0.825593        -2.17128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28355353     iterations=     8 aa     -1.40242        0.904579       -0.830739    
guidesymopt> BEST orientation guidesym value     -23.47117530     for aa      1.425933405        -2.215447609         1.312477871     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.3764848     RMS=    0.7033974634E-02
guidesymcheck> mean and sd:         0.1297031321        0.2896851873 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.1861543753        1.1861543753       -3.2817695245
      22        1.4652097096        1.4652097096       -3.9127009091
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72868 E=     -120.5408014925 steps=   69 RMS= 0.66336E-02                               t=     4327.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72869 E=     -122.3767876994 steps=   42 RMS= 0.67932E-02                               t=     4327.7
guidesymcheck> mean and sd:         0.1321661773        0.2967777605 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.1073116588        2.0254122000       -3.5350935134
      49        1.1864369400        2.3725913153       -3.2926755592
      51        1.4440985824        1.4452062748       -3.9905659456
guidesymcheck> suggest replacing atom       51 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72870 E=     -120.5850641634 steps=   59 RMS= 0.67567E-02                               t=     4327.7
guidesymcheck> suggest replacing atom       53 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72871 E=     -122.3765123821 steps=   37 RMS= 0.66117E-02                               t=     4327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72872 E=    -121.854591044291     steps=   80 RMS= 0.70905E-02 Markov E=    -122.376484754260     t=     4327.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72873 E=    -122.376970451434     steps=   94 RMS= 0.77033E-02 Markov E=    -122.376484754260     t=     4327.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72874 E=    -121.858756374046     steps=   78 RMS= 0.62626E-02 Markov E=    -122.376970451434     t=     4327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72875 E=    -122.376852911629     steps=   59 RMS= 0.74725E-02 Markov E=    -122.376970451434     t=     4327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72876 E=    -121.974695640490     steps=   89 RMS= 0.42498E-02 Markov E=    -122.376852911629     t=     4327.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72877 E=    -121.552791219256     steps=   66 RMS= 0.41115E-02 Markov E=    -122.376852911629     t=     4328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72878 E=    -121.553871919755     steps=   61 RMS= 0.75491E-02 Markov E=    -122.376852911629     t=     4328.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72879 E=    -121.420416298424     steps=   76 RMS= 0.79770E-02 Markov E=    -122.376852911629     t=     4328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72880 E=    -122.377033855736     steps=   46 RMS= 0.69684E-02 Markov E=    -122.376852911629     t=     4328.1
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72881 E=    -122.215079728977     steps=   80 RMS= 0.50226E-02 Markov E=    -122.377033855736     t=     4328.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72882 E=    -120.652703773460     steps=  139 RMS= 0.73842E-02 Markov E=    -122.377033855736     t=     4328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72883 E=    -121.116243016955     steps=   71 RMS= 0.79383E-02 Markov E=    -122.377033855736     t=     4328.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72884 E=    -122.376902588661     steps=   64 RMS= 0.67231E-02 Markov E=    -122.377033855736     t=     4328.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72885 E=    -122.377143030969     steps=   68 RMS= 0.53147E-02 Markov E=    -122.376902588661     t=     4328.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72886 E=    -120.835686719890     steps=   91 RMS= 0.76609E-02 Markov E=    -122.377143030969     t=     4328.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72887 E=    -121.659761461052     steps=   66 RMS= 0.70797E-02 Markov E=    -122.377143030969     t=     4328.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72888 E=    -122.318109875525     steps=   62 RMS= 0.72735E-02 Markov E=    -122.377143030969     t=     4328.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72889 E=    -122.376303213385     steps=   53 RMS= 0.79003E-02 Markov E=    -122.377143030969     t=     4328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72890 E=    -121.247657391445     steps=   92 RMS= 0.64830E-02 Markov E=    -122.376303213385     t=     4328.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72891 E=    -122.377055766693     steps=   53 RMS= 0.78898E-02 Markov E=    -122.376303213385     t=     4328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72892 E=    -122.377426079710     steps=   57 RMS= 0.59421E-02 Markov E=    -122.377055766693     t=     4328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72893 E=    -122.377235165877     steps=   71 RMS= 0.61514E-02 Markov E=    -122.377426079710     t=     4328.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72894 E=    -122.376689693460     steps=   70 RMS= 0.74622E-02 Markov E=    -122.377235165877     t=     4328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72895 E=    -122.377288765121     steps=   51 RMS= 0.54706E-02 Markov E=    -122.376689693460     t=     4328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72896 E=    -122.376692886823     steps=   49 RMS= 0.70670E-02 Markov E=    -122.377288765121     t=     4328.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72897 E=    -122.376797286593     steps=   51 RMS= 0.66120E-02 Markov E=    -122.376692886823     t=     4328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72898 E=    -122.319690440961     steps=   68 RMS= 0.70160E-02 Markov E=    -122.376797286593     t=     4328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72899 E=    -122.377438107517     steps=   62 RMS= 0.77662E-02 Markov E=    -122.376797286593     t=     4328.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72900 E=    -120.706779993042     steps=   99 RMS= 0.77218E-02 Markov E=    -122.377438107517     t=     4328.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72901 E=    -121.450630571798     steps=  142 RMS= 0.79124E-02 Markov E=    -122.377438107517     t=     4329.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72902 E=    -121.360421480266     steps=   94 RMS= 0.45725E-02 Markov E=    -122.377438107517     t=     4329.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72903 E=    -122.377233949616     steps=   53 RMS= 0.55227E-02 Markov E=    -122.377438107517     t=     4329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72904 E=    -122.376955629510     steps=   47 RMS= 0.77500E-02 Markov E=    -122.377233949616     t=     4329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72905 E=    -121.702131981023     steps=   79 RMS= 0.70511E-02 Markov E=    -122.376955629510     t=     4329.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72906 E=    -122.318661926993     steps=   56 RMS= 0.68586E-02 Markov E=    -122.376955629510     t=     4329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72907 E=    -122.376672419031     steps=   47 RMS= 0.70551E-02 Markov E=    -122.376955629510     t=     4329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72908 E=    -122.376091295669     steps=   60 RMS= 0.77887E-02 Markov E=    -122.376672419031     t=     4329.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72909 E=    -121.252813632119     steps=   62 RMS= 0.73665E-02 Markov E=    -122.376091295669     t=     4329.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72910 E=    -120.354696901336     steps=  108 RMS= 0.52192E-02 Markov E=    -122.376091295669     t=     4329.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72911 E=    -122.102691679180     steps=   86 RMS= 0.74455E-02 Markov E=    -122.376091295669     t=     4329.4
guidesymopt> initial guidesym value for identity orientation=    -19.95324283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.76111600    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10944044     iterations=    13 aa    -0.132870       -0.567417E-01     2.73353    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.76111600     iterations=    16 aa      1.41247        -2.20894         1.30099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32429327     iterations=    17 aa     -1.01095       -0.165196       -0.974806    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43495590     iterations=    15 aa     0.858899       -0.412143        0.862687    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20902491     iterations=    13 aa      1.37022         1.02980         1.09909    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99018672     iterations=    12 aa    -0.532040         1.21725        0.202124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.76514634     iterations=    23 aa     -1.59634        -1.79009         1.27494    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62697229     iterations=     8 aa     0.579414E-01    0.729338       -0.394533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20902491     iterations=    12 aa     -1.17283        -1.26932         1.38949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32429327     iterations=    12 aa     0.617364        -1.17431         2.43297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43495590     iterations=    15 aa     0.987825E-01   -0.961605        -1.02798    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20902491     iterations=     7 aa      1.59262        0.212663        0.321733    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.76111600     iterations=    11 aa     0.416486        0.863747        0.581525    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.76111600     iterations=    12 aa     -1.29408        -1.78113        0.152147    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42762909     iterations=    18 aa     -1.16643       -0.102832         1.76191    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.76111600     iterations=    19 aa      1.03077        0.582718E-01    -1.37869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10944044     iterations=    12 aa      2.76708        -1.28592        0.798325E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.76111600     iterations=    13 aa      1.02977       -0.994904        -2.80448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32429327     iterations=    10 aa     0.430303        -1.17472         2.20914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10944044     iterations=    15 aa    -0.833679         3.12928        0.568062E-01
guidesymopt> BEST orientation guidesym value     -22.76111600     for aa     0.4164855487        0.8637468938        0.5815251316     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1026917     RMS=    0.7445533603E-02
guidesymcheck> mean and sd:         0.1819617981        0.2819257547 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.0644293931        1.0644293931       -3.2289481741
guidesymcheck> mean and sd:         0.1958460462        0.3308934784 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      53        1.1959738555        2.1260686913       -3.5856833948
      32        1.2520517023        2.3164810953       -3.2289481741
      22        1.5345787483        2.3783607841       -3.9093277579
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72912 E=     -120.4438142833 steps=   52 RMS= 0.72251E-02                               t=     4329.4
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72913 E=     -122.1031933643 steps=   35 RMS= 0.74391E-02                               t=     4329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72914 E=    -121.697737666752     steps=   62 RMS= 0.60239E-02 Markov E=    -122.102691679180     t=     4329.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72915 E=    -122.095223010985     steps=   53 RMS= 0.77828E-02 Markov E=    -122.102691679180     t=     4329.5
guidesymopt> initial guidesym value for identity orientation=    -19.84303706    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53495715    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.72271585     iterations=     9 aa     0.209948        0.964133         1.01561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53495715     iterations=    18 aa     -1.18130       -0.703123         2.47447    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09795503     iterations=    22 aa     -1.47538       -0.562322        0.697825    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.72271585     iterations=    24 aa     -2.07992       -0.835539       -0.468529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09795503     iterations=    21 aa     0.399703         2.25221        -2.35485    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.72271585     iterations=    17 aa     -1.83598        -1.23247       -0.239326    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19044356     iterations=    10 aa     0.480410E-01    -1.13160         2.33431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53495715     iterations=    13 aa      1.72840        -1.28144        0.255092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98364164     iterations=     9 aa     -1.72769       -0.462358        -2.39352    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04288714     iterations=    10 aa      1.51951       -0.539548        0.534759E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12717055     iterations=    13 aa    -0.752829         2.28280         1.47269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97325277     iterations=    12 aa     0.547503E-01    0.115952        -1.50865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19044356     iterations=    19 aa    -0.890594        0.846438E-01   -0.821669    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.72271585     iterations=     8 aa     0.101328        -2.34881        0.864129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12717055     iterations=    14 aa    -0.998789E-01     2.23842         1.20589    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97325277     iterations=    23 aa      2.97249         1.00455        0.182792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80600810     iterations=     7 aa     -1.60621         1.36023       -0.514375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.60350267     iterations=     9 aa      2.68303       -0.656256        0.847071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31678438     iterations=     9 aa    -0.927092         1.19640        -2.80641    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91212833     iterations=    13 aa    -0.113570         2.19946         1.67008    
guidesymopt> BEST orientation guidesym value     -22.72271585     for aa     -1.835982769        -1.232470154       -0.2393260855     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0952230     RMS=    0.7782789162E-02
guidesymcheck> mean and sd:         0.1965814487        0.3368938917 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      53        1.2387043248        1.2387043248       -3.5875930130
      22        1.5445740278        1.5445740278       -3.8756687751
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72916 E=     -120.4437553044 steps=   50 RMS= 0.75816E-02                               t=     4329.6
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72917 E=     -122.0976256833 steps=   36 RMS= 0.65543E-02                               t=     4329.6
guidesymcheck> mean and sd:         0.1854411046        0.2976407376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.1148847826        1.1578015506       -3.1718633454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72918 E=    -121.700355471236     steps=   84 RMS= 0.65780E-02 Markov E=    -122.095223010985     t=     4329.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72919 E=    -121.134950143536     steps=   65 RMS= 0.68786E-02 Markov E=    -122.095223010985     t=     4329.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72920 E=    -122.097895363703     steps=   59 RMS= 0.64324E-02 Markov E=    -122.095223010985     t=     4329.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72921 E=    -121.652815569948     steps=   58 RMS= 0.79453E-02 Markov E=    -122.097895363703     t=     4329.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72922 E=    -122.103352413095     steps=   62 RMS= 0.64892E-02 Markov E=    -122.097895363703     t=     4329.8
guidesymopt> initial guidesym value for identity orientation=    -19.88846996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69618834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70597152     iterations=     9 aa    -0.789244       -0.906349         1.53354    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23748071     iterations=    13 aa     -1.08983         2.68096         1.32600    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95423542     iterations=    10 aa      1.85096       -0.749784E-01   -0.558464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57107837     iterations=    11 aa    -0.958322        0.379008        0.886002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15892386     iterations=    11 aa     -1.18190        -1.24979         1.37862    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05122032     iterations=     9 aa     -1.38979         1.35499        0.906425    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88550331     iterations=    12 aa     0.209402        0.165777         1.40788    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82638178     iterations=     9 aa      2.21426        0.124613        -1.19080    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80947556     iterations=     6 aa     -1.03035        -1.13021       -0.729654E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57107837     iterations=     8 aa    -0.173769        -2.28506       -0.878248    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57107837     iterations=    18 aa    -0.121777         1.04262        -1.08255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57107837     iterations=    17 aa     0.641502        -2.09067       -0.474333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29878536     iterations=    12 aa     0.466316        -1.18225         2.24130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05122032     iterations=     7 aa     -1.27794       -0.896523        -1.82300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15124821     iterations=    13 aa     0.563272        -3.17534       -0.988621    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15892386     iterations=    10 aa     -1.40003       -0.815389        0.949342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88550331     iterations=     8 aa     0.187880       -0.195494        -1.52592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86379435     iterations=     9 aa      2.14156         1.45264       -0.295208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15892386     iterations=     8 aa      1.54227        0.561681        0.658240    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.69618834     iterations=    21 aa     0.349342        0.899268        0.725024    
guidesymopt> BEST orientation guidesym value     -22.69618834     for aa      1.008945358        0.1178514265        -1.272531109     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1033524     RMS=    0.6489151375E-02
guidesymcheck> mean and sd:         0.1838879173        0.2848367694 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.0428706975        1.0428706975       -3.2555184912
       8        1.0497863427        1.0497863427       -3.4752315905
guidesymcheck> suggest replacing atom        8 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72923 E=     -122.0999732888 steps=   38 RMS= 0.73095E-02                               t=     4329.8
guidesymcheck> suggest replacing atom       32 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72924 E=     -121.0813581937 steps=   98 RMS= 0.79282E-02                               t=     4329.9
guidesymcheck> mean and sd:         0.1941381129        0.3242527881 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.2204025730        2.1394232026       -3.7004358773
      22        1.5662123203        2.3536867503       -3.6147373304
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72925 E=     -120.4442478759 steps=   54 RMS= 0.71073E-02                               t=     4329.9
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72926 E=     -122.1028872958 steps=   34 RMS= 0.77934E-02                               t=     4329.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72927 E=    -122.113415067915     steps=   77 RMS= 0.79536E-02 Markov E=    -122.103352413095     t=     4330.0
guidesymopt> initial guidesym value for identity orientation=    -19.89185368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57953209    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02741328     iterations=     8 aa     -1.22563       -0.938177        -1.77399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13546990     iterations=     8 aa    -0.957630         1.26931       -0.936202    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.65359475     iterations=    21 aa     -1.61474         2.54693        -1.48963    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.65359475     iterations=    13 aa      1.00328        0.137908        -1.24229    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88095756     iterations=     8 aa      2.77090       -0.436529       -0.763392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17865113     iterations=    18 aa      1.08502         1.49970         1.52452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06298930     iterations=    15 aa    -0.711998         1.55118        0.521366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06298930     iterations=    10 aa    -0.278803         1.65805        0.126396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28958943     iterations=     9 aa    -0.963374         2.35215         1.29573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86884603     iterations=    16 aa      1.89538         1.07407         1.97643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02190418     iterations=    10 aa     0.190032E-01    0.119565       -0.917309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95964061     iterations=    11 aa    -0.771104        -1.17144         1.06862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13546990     iterations=     7 aa     -1.48390       -0.729135         1.24361    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86561880     iterations=    16 aa     0.247442       -0.836964E-01   -0.549657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57953209     iterations=    11 aa     0.158630         1.10571        -1.53292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06298930     iterations=     9 aa    -0.122685         1.67530       -0.143725E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02190418     iterations=    16 aa     -3.14565       -0.303362       -0.180976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76931498     iterations=    10 aa     0.359532        -1.83086        0.224356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14821907     iterations=     7 aa    -0.582178        0.679273        -2.70515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57953209     iterations=    10 aa     0.572186         1.10910        -2.11633    
guidesymopt> BEST orientation guidesym value     -22.65359475     for aa      1.003277340        0.1379076845        -1.242289445     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1134151     RMS=    0.7953620181E-02
guidesymcheck> mean and sd:         0.1815393398        0.2729319177 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        1.0034043948        1.0034043948       -2.9954144784
      32        1.0037820784        1.0037820784       -3.3331518865
       8        1.0459420470        1.0459420470       -3.4950220979
guidesymcheck> suggest replacing atom        8 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72928 E=     -121.8136823453 steps=   71 RMS= 0.52732E-02                               t=     4330.1
guidesymcheck> suggest replacing atom       49 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72929 E=     -121.2016984193 steps=   95 RMS= 0.49754E-02                               t=     4330.1
guidesymcheck> mean and sd:         0.1964463393        0.3289414505 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      53        1.3437343463        2.2673832794       -3.4039224639
      22        1.6276619706        2.3582352323       -3.8247061219
guidesymcheck> suggest replacing atom       22 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72930 E=     -120.4436426924 steps=   48 RMS= 0.70489E-02                               t=     4330.2
guidesymcheck> suggest replacing atom       53 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72931 E=     -122.1107093326 steps=   49 RMS= 0.67499E-02                               t=     4330.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72932 E=    -122.377481032102     steps=  157 RMS= 0.41766E-02 Markov E=    -122.113415067915     t=     4330.3
guidesymopt> initial guidesym value for identity orientation=    -19.86841958    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.50013620    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36044642     iterations=     9 aa     -1.01320        0.950250        -2.54266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11645207     iterations=    19 aa     0.149255       -0.398229         2.67347    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.63149957     iterations=    10 aa      1.53623       -0.830901        -1.36422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.44973650     iterations=    12 aa    -0.497046         1.05118        0.780453    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36044642     iterations=    12 aa      1.06142        -1.13999         2.87162    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28041314     iterations=     9 aa     -1.12704        0.109211         1.38983    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.50013620     iterations=    14 aa      1.08964       -0.294425        -1.92444    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.50013620     iterations=    15 aa    -0.395507        -2.24718        0.662853    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.50013620     iterations=    14 aa    -0.329442         1.08783         1.95915    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83772346     iterations=    14 aa      2.06538         1.32274        -1.24049    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.50013620     iterations=    13 aa      1.08273       -0.647140        -2.40119    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36044642     iterations=     7 aa      2.28429       -0.374665       -0.933496    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36044642     iterations=    19 aa    -0.489772       -0.889675        0.712023    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.50013620     iterations=    15 aa     0.406578        0.870728        0.634124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07070675     iterations=    10 aa      1.58401         1.04040        -1.50488    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.50013620     iterations=    31 aa     -1.35526        -1.73464        0.130982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30377906     iterations=     9 aa     0.948985       -0.159238         1.28703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14556736     iterations=     9 aa     0.998033         1.97098         1.88017    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02513008     iterations=    20 aa     0.531935        -3.13278       -0.161370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09128564     iterations=    13 aa     0.192045         2.20501        -2.29696    
guidesymopt> BEST orientation guidesym value     -23.50013620     for aa    -0.3955073558        -2.247179171        0.6628530269     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.3774810     RMS=    0.4176640213E-02
guidesymcheck> mean and sd:         0.1022196008        0.2018425309 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       7        0.7487727493        0.7487727493       -3.4990063193
      17        0.7615711856        0.7615711856       -2.4222142667
      53        0.9164074232        0.9164074232       -3.5393958924
guidesymcheck> suggest replacing atom       53 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72933 E=     -121.3765182039 steps=   91 RMS= 0.70735E-02                               t=     4330.4
guidesymcheck> suggest replacing atom        7 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72934 E=     -121.5239611383 steps=   86 RMS= 0.63213E-02                               t=     4330.4
guidesymcheck> mean and sd:         0.1053981624        0.2158638992 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        0.7712552613        0.7820031365       -3.1825146073
      53        1.1229708752        2.0393782984       -3.0551671448
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72935 E=     -121.7915355275 steps=  126 RMS= 0.69079E-02                               t=     4330.5
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72936 E=     -121.2795116263 steps=   41 RMS= 0.69768E-02                               t=     4330.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72937 E=    -121.157740696486     steps=   76 RMS= 0.71608E-02 Markov E=    -122.377481032102     t=     4330.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72938 E=    -122.377318740188     steps=   51 RMS= 0.65062E-02 Markov E=    -122.377481032102     t=     4330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72939 E=    -122.377018142537     steps=   56 RMS= 0.64863E-02 Markov E=    -122.377318740188     t=     4330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72940 E=    -121.660118141586     steps=   74 RMS= 0.75579E-02 Markov E=    -122.377018142537     t=     4330.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72941 E=    -121.353300611958     steps=   80 RMS= 0.53180E-02 Markov E=    -122.377018142537     t=     4330.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72942 E=    -120.679418891345     steps=   88 RMS= 0.78469E-02 Markov E=    -122.377018142537     t=     4330.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72943 E=    -121.637014642045     steps=   79 RMS= 0.43651E-02 Markov E=    -122.377018142537     t=     4330.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72944 E=    -122.377694360911     steps=  117 RMS= 0.29916E-02 Markov E=    -122.377018142537     t=     4330.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72945 E=    -122.116348286743     steps=   68 RMS= 0.63679E-02 Markov E=    -122.377694360911     t=     4330.9
guidesymopt> initial guidesym value for identity orientation=    -19.98483917    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.73643597    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.73643597     iterations=    10 aa      1.04478       -0.119988E-01    -1.46276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96440726     iterations=     6 aa     -2.76276       -0.217407         1.04580    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09352440     iterations=    16 aa      1.64212        0.869213         1.10232    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.73643597     iterations=    12 aa      1.00706        0.117312        -1.23150    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40595673     iterations=    13 aa     0.421556         1.13134        -1.94252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40595673     iterations=    19 aa      1.78760        0.670121        -3.25745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08449402     iterations=    14 aa    -0.370300       -0.241611E-01    -1.15749    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.73643597     iterations=    13 aa     0.186093        0.981905         1.10198    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.73643597     iterations=    10 aa    -0.927340        -2.02326        0.395989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09352440     iterations=     9 aa     -1.39866       -0.576858         1.08945    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.73643597     iterations=    12 aa      1.07887       -0.666824        -2.41663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02217648     iterations=     7 aa    -0.390177E-01    0.353051E-01     1.15223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13407399     iterations=     7 aa    -0.981744E-01    -1.55346       -0.161169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04757536     iterations=     8 aa      1.39591         2.09512        0.343509    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98179632     iterations=     9 aa     0.541616        -1.45451         2.26330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61972057     iterations=     8 aa     -1.49225        0.988858        -1.50333    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92467440     iterations=     7 aa     0.635281        -1.59531       -0.432553    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.73643597     iterations=    16 aa     0.410614        -2.37445         1.00600    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.73643597     iterations=    15 aa     -2.16894         1.56672        -1.34917    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.73643597     iterations=    16 aa     -2.34917        0.719304E-01   -0.874298    
guidesymopt> BEST orientation guidesym value     -23.73643597     for aa      1.007058726        0.1173116113        -1.231501423     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.1163483     RMS=    0.6367922797E-02
guidesymcheck> mean and sd:         0.1074753872        0.2531106599 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        0.8895659191        0.8895659191       -2.8854110339
      53        0.9506984821        0.9506984821       -3.6609636932
      22        1.1778324633        1.1778324633       -3.9066573227
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72946 E=     -122.1162528570 steps=   34 RMS= 0.72187E-02                               t=     4331.0
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72947 E=     -121.9112121163 steps=   91 RMS= 0.69113E-02                               t=     4331.0
guidesymcheck> mean and sd:         0.1225662528        0.3157309706 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.4287407107        1.8296493609       -3.0738454155
      22        1.6508269102        2.8286593736       -3.8873017063
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72948 E=     -122.1164066945 steps=   24 RMS= 0.69157E-02                               t=     4331.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72949 E=     -120.2512528709 steps=   65 RMS= 0.79738E-02                               t=     4331.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72950 E=    -118.419557376418     steps=   85 RMS= 0.74426E-02 Markov E=    -122.116348286743     t=     4331.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72951 E=    -122.115854153989     steps=   67 RMS= 0.75557E-02 Markov E=    -122.116348286743     t=     4331.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72952 E=    -122.377289102862     steps=   64 RMS= 0.57460E-02 Markov E=    -122.115854153989     t=     4331.2
guidesymopt> initial guidesym value for identity orientation=    -19.71765282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.33729097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23635613     iterations=     8 aa     0.605411         2.16563        0.699806    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69893458     iterations=    10 aa    -0.198878         2.59023        0.289248    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95265077     iterations=    16 aa      1.01835        0.534478        0.219768    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79892347     iterations=    10 aa     0.835994E-01     1.58625       -0.114577    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.33729097     iterations=    12 aa      2.82057        -1.30899         1.49257    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.33729097     iterations=     9 aa    -0.272936         1.08314         1.87285    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89958594     iterations=    11 aa      1.28336        -1.14731       -0.384124    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33107110     iterations=     8 aa    -0.158544         2.36296       -0.677892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33107110     iterations=    17 aa      1.01991        0.691509         2.62438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85007797     iterations=    10 aa     -1.22893         1.35294        -1.28576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85007797     iterations=    10 aa     0.646229        -1.74833        -1.91965    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23635613     iterations=    12 aa     -1.08781        0.480699        -1.97573    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.33729097     iterations=    13 aa     0.887487        0.380286       -0.715529    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23635613     iterations=     8 aa     -1.09070        0.427079        -1.90090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23635613     iterations=    12 aa    -0.578582E-01     2.35676         1.00144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83490573     iterations=     7 aa     0.643505        -1.51232         1.94023    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79884755     iterations=    14 aa     -2.21474         1.90745        0.505094E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83490573     iterations=     8 aa    -0.304249        -1.36137        0.949918    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79884755     iterations=    10 aa    -0.196981        -3.28553        0.252385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77413208     iterations=    12 aa     -1.43370       -0.165378       -0.391498    
guidesymopt> BEST orientation guidesym value     -23.33729097     for aa      2.820572007        -1.308986750         1.492568755     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3772891     RMS=    0.5745959101E-02
guidesymcheck> mean and sd:         0.1078842997        0.2297151379 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        1.3057511169        1.3057511169       -3.5392219123
guidesymcheck> mean and sd:         0.1052013999        0.2158663872 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        0.7819733536        0.7941943223       -3.2760351486
      53        1.1157128744        2.4214639913       -3.5392219123
guidesymcheck> suggest replacing atom       53 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72953 E=     -122.4555664268 steps=   82 RMS= 0.52364E-02                               t=     4331.3
guidesymcheck> suggest replacing atom        6 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72954 E=     -121.2796788689 steps=   42 RMS= 0.59580E-02                               t=     4331.3
guidesymcheck> new minimum improves the energy from     -122.3772891     to     -122.4555664    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72955 E=    -122.455783941378     steps=   50 RMS= 0.47324E-02 Markov E=    -122.455566426841     t=     4331.3
guidesymopt> initial guidesym value for identity orientation=    -19.86628672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.08683122    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.08683122     iterations=    17 aa     -2.19932       -0.530621       -0.614188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29307984     iterations=    13 aa    -0.849548       -0.490202       -0.293676    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.08683122     iterations=    17 aa      1.03726       -0.953484        -2.73960    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.08683122     iterations=    19 aa     -1.74294        -1.33654       -0.156428    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.08683122     iterations=     9 aa    -0.715901         1.07411         2.45869    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33915910     iterations=    11 aa    -0.385678        -1.00534        -2.04657    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.08683122     iterations=     8 aa     -2.25958         1.29548        -1.29473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95961823     iterations=    12 aa     0.455735E-01    0.321770       -0.871976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10618559     iterations=    15 aa    -0.945108        -1.13588        -1.50364    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.08683122     iterations=    10 aa    -0.975976         1.02057         2.74620    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.08683122     iterations=    14 aa      1.06478       -0.654559E-01    -1.56561    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65792304     iterations=     8 aa    -0.648424         1.99693        0.613144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93539789     iterations=    12 aa    -0.215652        -2.18041         1.96189    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79867733     iterations=     8 aa      1.35332        -1.36877        -1.66036    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29307984     iterations=    18 aa      2.15969        0.484538       -0.524763    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.08683122     iterations=     9 aa    -0.447298         1.09577         2.11587    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32217067     iterations=    14 aa    -0.760166        0.707125        0.131296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33915910     iterations=    15 aa     -2.29869        0.477026        0.645434    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.08683122     iterations=    14 aa     0.173561        0.990766         1.11175    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32217067     iterations=    22 aa      1.90958       -0.952123        0.427917    
guidesymopt> BEST orientation guidesym value     -24.08683122     for aa     -2.199324415       -0.5306206554       -0.6141882135     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -122.4557839     RMS=    0.4732384330E-02
guidesymcheck> mean and sd:         0.0465077548        0.1642544259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.2486580615        1.2486580615       -3.5221249097
guidesymcheck> mean and sd:         0.0447233422        0.1512939264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.1344556536        2.3831137150       -3.5221249097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72956 E=    -122.455322777996     steps=   54 RMS= 0.58968E-02 Markov E=    -122.455783941378     t=     4331.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72957 E=    -122.455538500254     steps=   81 RMS= 0.76050E-02 Markov E=    -122.455322777996     t=     4331.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72958 E=    -121.801168441650     steps=   76 RMS= 0.78764E-02 Markov E=    -122.455538500254     t=     4331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72959 E=    -120.587554679642     steps=  101 RMS= 0.58418E-02 Markov E=    -122.455538500254     t=     4331.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72960 E=    -122.455368836947     steps=   60 RMS= 0.58717E-02 Markov E=    -122.455538500254     t=     4331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72961 E=    -121.499657838113     steps=   56 RMS= 0.68281E-02 Markov E=    -122.455368836947     t=     4331.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72962 E=    -121.614848465494     steps=  106 RMS= 0.79343E-02 Markov E=    -122.455368836947     t=     4331.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72963 E=    -122.403748473138     steps=   62 RMS= 0.74688E-02 Markov E=    -122.455368836947     t=     4331.7
guidesymopt> initial guidesym value for identity orientation=    -19.83390347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.20035780    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71491121     iterations=    13 aa     -1.98947       -0.423405        0.479636    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.20035780     iterations=    12 aa     -2.34892        0.734926E-01   -0.882499    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84957408     iterations=    10 aa    -0.547588        0.521940        0.486451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17071707     iterations=     9 aa     -1.05623        0.595617E-01    -1.35371    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17071707     iterations=    13 aa      1.98334        -1.76546        -1.38169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78585915     iterations=    13 aa     -1.12799        0.959019         1.32270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86231346     iterations=     8 aa    -0.400500        0.779152E-01     2.17680    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19479799     iterations=    16 aa     0.292077         2.40921       -0.869627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75799483     iterations=     8 aa     0.193782       -0.233485        -1.67561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91822520     iterations=    14 aa     -1.59970       -0.922649        -1.67155    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.20035780     iterations=    11 aa     -1.12508        -1.89968        0.274638    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94952634     iterations=     7 aa      1.45313       -0.532078         1.70598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95034668     iterations=     9 aa     0.836969         1.10647        0.275296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21863219     iterations=    12 aa    -0.465696        -2.27793        -1.07303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78254309     iterations=    11 aa      1.38613         2.16677       -0.494817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21863219     iterations=     7 aa     -1.17414       -0.121954         1.66270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17071707     iterations=     9 aa     0.492708        -1.17059         2.31222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17071707     iterations=    12 aa      2.26882        0.666205E-01   -0.728264    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78585915     iterations=     6 aa    -0.975448E-01    -1.79334       -0.178652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19479799     iterations=    21 aa    -0.376196        -1.00656        -2.02648    
guidesymopt> BEST orientation guidesym value     -24.20035780     for aa     -1.125082693        -1.899676797        0.2746375669     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4037485     RMS=    0.7468778330E-02
guidesymcheck> mean and sd:         0.0354259906        0.1495379373 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.1788604426        1.1788604426       -3.5165915104
guidesymcheck> mean and sd:         0.0333885945        0.1340292833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.0484670901        2.2273275328       -3.5165915104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72964 E=    -122.679847526300     steps=   54 RMS= 0.72240E-02 Markov E=    -122.403748473138     t=     4331.8
guidesymopt> initial guidesym value for identity orientation=    -19.73006085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.13223274    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60747515     iterations=     9 aa      1.19814         1.97338        -1.68678    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.66768704     iterations=     8 aa      1.06242         1.34014        0.996995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08612331     iterations=     9 aa     -2.46074       -0.475000        0.996568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77516843     iterations=    11 aa    -0.336330E-01    0.103179         2.08832    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08612331     iterations=    13 aa      2.19079         1.86145        -1.33921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12120931     iterations=    20 aa     -1.21021       -0.514103         2.18628    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.13223274     iterations=     9 aa     -2.36256        0.753944        -1.13410    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77516843     iterations=    10 aa    -0.377847        -3.04341        0.785526E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02705507     iterations=     9 aa      1.84611        -2.01467        -1.43837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77929368     iterations=    12 aa    -0.636753         2.25357       -0.925433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12120931     iterations=     8 aa    -0.894987        -2.24207        -1.23309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.68372422     iterations=     8 aa    -0.497558         3.02487       -0.385966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84081322     iterations=    12 aa      2.20240         1.05273       -0.853269E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.76075809     iterations=    10 aa     0.731891         1.81220        -2.26316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.76075809     iterations=     7 aa     -1.42751       -0.809276         1.60633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08612331     iterations=    19 aa     -1.60338         1.60640        0.474033E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.13223274     iterations=    12 aa      1.02546        0.758140E-01    -1.32279    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08612331     iterations=    12 aa      1.02609        0.294017         2.05126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77426623     iterations=    12 aa     -1.27975        -1.19410         1.05104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12120931     iterations=    14 aa     -1.17836       -0.132502         1.68959    
guidesymopt> BEST orientation guidesym value     -24.13223274     for aa      1.025459242        0.7581402227E-01    -1.322794888     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6798475     RMS=    0.7223985200E-02
guidesymcheck> mean and sd:         0.0464283203        0.1769019048 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        0.7492265172        0.7492265172       -2.9976019087
      51        0.8155624634        0.8155624634       -3.9827255914
      17        0.9509575242        0.9509575242       -3.5467581444
guidesymcheck> suggest replacing atom       17 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72965 E=     -121.9597968786 steps=   46 RMS= 0.57179E-02                               t=     4331.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72966 E=     -122.4552933701 steps=   44 RMS= 0.61883E-02                               t=     4331.9
guidesymcheck> mean and sd:         0.0490984142        0.1912427572 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.7492265172        0.7508396750       -3.0250964363
      49        0.8155624634        1.5647889805       -3.5197094896
      17        1.1218435380        2.0728010623       -3.9297608791
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72967 E=     -122.6808632602 steps=   25 RMS= 0.68165E-02                               t=     4331.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      72968 E=     -121.4301412766 steps=   81 RMS= 0.79593E-02                               t=     4331.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72969 E=    -119.601669627167     steps=  154 RMS= 0.74398E-02 Markov E=    -122.679847526300     t=     4332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72970 E=    -122.281604987545     steps=   89 RMS= 0.55910E-02 Markov E=    -122.679847526300     t=     4332.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72971 E=    -121.677738155590     steps=   62 RMS= 0.74002E-02 Markov E=    -122.679847526300     t=     4332.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72972 E=    -122.679677883380     steps=   52 RMS= 0.73058E-02 Markov E=    -122.679847526300     t=     4332.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72973 E=    -121.650423943050     steps=   79 RMS= 0.77300E-02 Markov E=    -122.679677883380     t=     4332.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72974 E=    -122.208646941489     steps=   80 RMS= 0.71330E-02 Markov E=    -122.679677883380     t=     4332.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72975 E=    -121.525639292297     steps=   88 RMS= 0.79238E-02 Markov E=    -122.679677883380     t=     4332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72976 E=    -121.804781988334     steps=   74 RMS= 0.71870E-02 Markov E=    -122.679677883380     t=     4332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72977 E=    -122.202272431586     steps=   75 RMS= 0.68605E-02 Markov E=    -122.679677883380     t=     4332.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72978 E=    -121.025257467810     steps=   46 RMS= 0.70367E-02 Markov E=    -122.679677883380     t=     4332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72979 E=    -122.681263119690     steps=   46 RMS= 0.42594E-02 Markov E=    -122.679677883380     t=     4332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72980 E=    -122.399782725969     steps=   86 RMS= 0.74584E-02 Markov E=    -122.681263119690     t=     4332.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72981 E=    -122.680664331263     steps=   64 RMS= 0.70330E-02 Markov E=    -122.681263119690     t=     4332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72982 E=    -122.680888319700     steps=   49 RMS= 0.59183E-02 Markov E=    -122.680664331263     t=     4332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72983 E=    -122.122812825288     steps=   56 RMS= 0.72160E-02 Markov E=    -122.680888319700     t=     4332.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72984 E=    -122.170574544274     steps=   46 RMS= 0.68800E-02 Markov E=    -122.680888319700     t=     4332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72985 E=    -122.680937248801     steps=   63 RMS= 0.59222E-02 Markov E=    -122.680888319700     t=     4332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72986 E=    -122.680869672175     steps=   58 RMS= 0.57862E-02 Markov E=    -122.680937248801     t=     4332.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72987 E=    -121.584197059674     steps=   81 RMS= 0.63813E-02 Markov E=    -122.680869672175     t=     4332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72988 E=    -122.275837773992     steps=   72 RMS= 0.71699E-02 Markov E=    -122.680869672175     t=     4332.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72989 E=    -122.680887582166     steps=   49 RMS= 0.55894E-02 Markov E=    -122.680869672175     t=     4332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72990 E=    -122.681175839140     steps=   62 RMS= 0.41956E-02 Markov E=    -122.680887582166     t=     4332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72991 E=    -122.680589210611     steps=   57 RMS= 0.76282E-02 Markov E=    -122.681175839140     t=     4332.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72992 E=    -120.730722911863     steps=   86 RMS= 0.67917E-02 Markov E=    -122.680589210611     t=     4332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72993 E=    -122.681137086744     steps=   46 RMS= 0.47467E-02 Markov E=    -122.680589210611     t=     4332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72994 E=    -122.680803621250     steps=   44 RMS= 0.78150E-02 Markov E=    -122.681137086744     t=     4332.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72995 E=    -121.892140507721     steps=   79 RMS= 0.67722E-02 Markov E=    -122.680803621250     t=     4333.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72996 E=    -120.551903728764     steps=  144 RMS= 0.75345E-02 Markov E=    -122.680803621250     t=     4333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72997 E=    -122.680766009551     steps=   46 RMS= 0.72411E-02 Markov E=    -122.680803621250     t=     4333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72998 E=    -121.919197644815     steps=   71 RMS= 0.62625E-02 Markov E=    -122.680766009551     t=     4333.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      72999 E=    -122.680416399334     steps=   38 RMS= 0.74432E-02 Markov E=    -122.680766009551     t=     4333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73000 E=    -122.680223026233     steps=   74 RMS= 0.76718E-02 Markov E=    -122.680416399334     t=     4333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73001 E=    -121.876238675821     steps=   68 RMS= 0.68447E-02 Markov E=    -122.680223026233     t=     4333.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73002 E=    -122.680437872774     steps=   52 RMS= 0.75876E-02 Markov E=    -122.680223026233     t=     4333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73003 E=    -122.680569646107     steps=   46 RMS= 0.79353E-02 Markov E=    -122.680437872774     t=     4333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73004 E=    -121.124442289175     steps=   59 RMS= 0.65894E-02 Markov E=    -122.680569646107     t=     4333.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73005 E=    -122.680844368986     steps=   48 RMS= 0.67752E-02 Markov E=    -122.680569646107     t=     4333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73006 E=    -122.236566590451     steps=   62 RMS= 0.74039E-02 Markov E=    -122.680844368986     t=     4333.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73007 E=    -122.680694574271     steps=   56 RMS= 0.78912E-02 Markov E=    -122.680844368986     t=     4333.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73008 E=    -121.588247961121     steps=   71 RMS= 0.62383E-02 Markov E=    -122.680694574271     t=     4333.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73009 E=    -121.059885728335     steps=   79 RMS= 0.61560E-02 Markov E=    -122.680694574271     t=     4333.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73010 E=    -122.680477920079     steps=   61 RMS= 0.72129E-02 Markov E=    -122.680694574271     t=     4333.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73011 E=    -121.939400342600     steps=   67 RMS= 0.70237E-02 Markov E=    -122.680477920079     t=     4333.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73012 E=    -121.804574425965     steps=  139 RMS= 0.77139E-02 Markov E=    -122.680477920079     t=     4333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73013 E=    -121.950469160507     steps=   77 RMS= 0.73815E-02 Markov E=    -122.680477920079     t=     4333.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73014 E=    -121.523393033259     steps=   62 RMS= 0.67063E-02 Markov E=    -122.680477920079     t=     4333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73015 E=    -122.680434058508     steps=   75 RMS= 0.70728E-02 Markov E=    -122.680477920079     t=     4333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73016 E=    -122.680673874035     steps=   53 RMS= 0.61382E-02 Markov E=    -122.680434058508     t=     4333.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73017 E=    -122.679973917832     steps=   53 RMS= 0.76393E-02 Markov E=    -122.680673874035     t=     4333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73018 E=    -121.609187216630     steps=   78 RMS= 0.73671E-02 Markov E=    -122.679973917832     t=     4333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73019 E=    -122.679882247575     steps=   47 RMS= 0.79205E-02 Markov E=    -122.679973917832     t=     4333.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73020 E=    -120.435751157790     steps=   63 RMS= 0.63288E-02 Markov E=    -122.679882247575     t=     4334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73021 E=    -122.680577521163     steps=   50 RMS= 0.66439E-02 Markov E=    -122.679882247575     t=     4334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73022 E=    -121.855057216327     steps=   68 RMS= 0.75836E-02 Markov E=    -122.680577521163     t=     4334.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73023 E=    -120.659515808389     steps=   98 RMS= 0.40564E-02 Markov E=    -122.680577521163     t=     4334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73024 E=    -122.680840119333     steps=   60 RMS= 0.71856E-02 Markov E=    -122.680577521163     t=     4334.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73025 E=    -122.680802958046     steps=   62 RMS= 0.62884E-02 Markov E=    -122.680840119333     t=     4334.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73026 E=    -121.805011425554     steps=   92 RMS= 0.63156E-02 Markov E=    -122.680802958046     t=     4334.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73027 E=    -121.574649303113     steps=   51 RMS= 0.69572E-02 Markov E=    -122.680802958046     t=     4334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73028 E=    -120.669740221180     steps=   68 RMS= 0.57306E-02 Markov E=    -122.680802958046     t=     4334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73029 E=    -122.680386509064     steps=   42 RMS= 0.64182E-02 Markov E=    -122.680802958046     t=     4334.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73030 E=    -120.815606673211     steps=   75 RMS= 0.57239E-02 Markov E=    -122.680386509064     t=     4334.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73031 E=    -122.680832872721     steps=   52 RMS= 0.68036E-02 Markov E=    -122.680386509064     t=     4334.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73032 E=    -122.680065528651     steps=   65 RMS= 0.74305E-02 Markov E=    -122.680832872721     t=     4334.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73033 E=    -120.307935327928     steps=   71 RMS= 0.71079E-02 Markov E=    -122.680065528651     t=     4334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -122.4914764        -122.4560449    
 Qu      73034 E=    -122.491476380975     steps=   47 RMS= 0.72699E-02 Markov E=    -122.680065528651     t=     4334.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73035 E=    -122.182659806943     steps=   60 RMS= 0.77636E-02 Markov E=    -122.680065528651     t=     4334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73036 E=    -122.680387663989     steps=   50 RMS= 0.64354E-02 Markov E=    -122.680065528651     t=     4334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73037 E=    -121.342798886041     steps=   85 RMS= 0.65966E-02 Markov E=    -122.680387663989     t=     4334.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73038 E=    -122.681099203950     steps=   73 RMS= 0.53518E-02 Markov E=    -122.680387663989     t=     4334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73039 E=    -121.220160944248     steps=  102 RMS= 0.54235E-02 Markov E=    -122.681099203950     t=     4334.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73040 E=    -121.994757463808     steps=   84 RMS= 0.63711E-02 Markov E=    -122.681099203950     t=     4334.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73041 E=    -122.061164915440     steps=   50 RMS= 0.57649E-02 Markov E=    -122.681099203950     t=     4334.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73042 E=    -121.994944428048     steps=   71 RMS= 0.64158E-02 Markov E=    -122.681099203950     t=     4334.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73043 E=    -122.419322937139     steps=   69 RMS= 0.60045E-02 Markov E=    -122.681099203950     t=     4334.9
guidesymopt> initial guidesym value for identity orientation=    -20.07608087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.71458444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36484899     iterations=    11 aa     0.372575       -0.785289       -0.614916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85329163     iterations=     9 aa     -1.40431        0.411879E-01    -1.60736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26912722     iterations=    11 aa    -0.891420        0.182718       -0.948620    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.71458444     iterations=    14 aa      1.09169       -0.551687        -2.27636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37170948     iterations=    19 aa      1.23057        -1.71260       -0.210068    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05919796     iterations=    11 aa    -0.502684        -1.26458       -0.911532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36484899     iterations=    24 aa     0.698839       -0.499242        0.336885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26912722     iterations=    15 aa    -0.683813       -0.577887        0.739382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37170948     iterations=    17 aa     0.507871         1.20492        -2.12662    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12086171     iterations=    10 aa    -0.923236        -1.37541       -0.900679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87250309     iterations=    15 aa    -0.626509         2.06753         1.47675    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79096031     iterations=     8 aa     0.404267       -0.159159        0.628096    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.71458444     iterations=    15 aa    -0.901012        -2.03638        0.406689    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08281951     iterations=     6 aa    -0.296345E-01   -0.115217E-01    -1.12526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37170948     iterations=    16 aa     -1.19338       -0.397794         1.95318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37170948     iterations=    14 aa      2.27994        0.394856         1.07289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04637042     iterations=    11 aa      2.79540       -0.450102       -0.360731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98122036     iterations=     8 aa     -1.37884       -0.764086         1.26541    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94041887     iterations=    10 aa     -1.11861        0.852339        0.360234    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20347318     iterations=    26 aa     0.550779         2.18166        0.709553    
guidesymopt> BEST orientation guidesym value     -23.71458444     for aa     -2.307799304       -0.1685213079       -0.7760834665     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4193229     RMS=    0.6004471762E-02
guidesymcheck> mean and sd:         0.1062925894        0.2742127392 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      17        1.0124890838        1.0124890838       -3.5508547376
      32        1.0572985234        1.0572985234       -2.8235568610
      55        1.2680930755        1.2680930755       -3.4539847743
guidesymcheck> suggest replacing atom       55 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73044 E=     -122.1389816108 steps=   75 RMS= 0.73328E-02                               t=     4335.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73045 E=     -122.4197118473 steps=   44 RMS= 0.78204E-02                               t=     4335.0
guidesymcheck> mean and sd:         0.1189188027        0.3248934360 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.1256839514        2.3937770269       -3.4493730312
       8        1.1696517786        1.1923876753       -3.6046051219
      51        1.7496238197        2.6392561391       -3.9755829665
guidesymcheck> suggest replacing atom       51 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73046 E=     -122.4193464785 steps=   75 RMS= 0.73308E-02                               t=     4335.0
guidesymcheck> suggest replacing atom       55 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73047 E=     -121.4280263386 steps=   64 RMS= 0.75886E-02                               t=     4335.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73048 E=    -120.771414680762     steps=  103 RMS= 0.65141E-02 Markov E=    -122.419322937139     t=     4335.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73049 E=    -121.688310610615     steps=   84 RMS= 0.58607E-02 Markov E=    -122.419322937139     t=     4335.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73050 E=    -122.419350275225     steps=   51 RMS= 0.57680E-02 Markov E=    -122.419322937139     t=     4335.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73051 E=    -121.896105498901     steps=   56 RMS= 0.64661E-02 Markov E=    -122.419350275225     t=     4335.2
guidesymopt> initial guidesym value for identity orientation=    -19.87243669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.27979295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92828107     iterations=    13 aa     -1.09918         1.26141         1.16770    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93577992     iterations=     6 aa     0.280889        -2.02755        -2.20880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87710451     iterations=     7 aa     0.167382E-01    0.165300E-01   -0.764376    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.27979295     iterations=    13 aa     -2.37470        0.271520       -0.966202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51561426     iterations=     8 aa     -1.00562         2.84328       -0.443049    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79738542     iterations=    12 aa     0.411608         1.86924        0.807790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68876023     iterations=     9 aa    -0.135394        -1.60809        -2.48531    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.27979295     iterations=    12 aa     0.499714        0.809771        0.403997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92895652     iterations=     8 aa    -0.219941        -1.22871         1.55543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.51561426     iterations=     9 aa     0.193124        0.304332         1.93513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12559871     iterations=    11 aa     0.850311       -0.255271        0.941685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89509603     iterations=     6 aa     0.836339         1.81781         1.69813    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04093108     iterations=     8 aa    -0.876863       -0.686626E-01   -0.453117    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.27979295     iterations=    12 aa     -2.26000       -0.368251       -0.696373    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.27979295     iterations=    15 aa     -1.57228        -1.53493       -0.290918E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12559871     iterations=    12 aa     0.882924       -0.182629         1.10497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12559871     iterations=    18 aa     -2.43926       -0.744354E-01    0.814134    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.27979295     iterations=    12 aa    -0.336094         1.08602         1.95414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12559871     iterations=    11 aa     -2.19539        0.789773        0.460033    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95772621     iterations=    11 aa      1.96118        0.952757       -0.278657    
guidesymopt> BEST orientation guidesym value     -23.27979295     for aa     0.8008419734E-01    -2.345007675        0.8644103244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8961055     RMS=    0.6466123984E-02
guidesymcheck> mean and sd:         0.1446223993        0.3162903049 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.2616321495        1.2616321495       -2.7828305961
      55        1.4356720357        1.4356720357       -3.5034339306
guidesymcheck> suggest replacing atom       55 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73052 E=     -121.8959258567 steps=   25 RMS= 0.60478E-02                               t=     4335.3
guidesymcheck> suggest replacing atom       32 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73053 E=     -120.7720573042 steps=   49 RMS= 0.63573E-02                               t=     4335.3
guidesymcheck> mean and sd:         0.1278316148        0.2850317087 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        1.0822931325        2.5179651682       -3.6054705575
       8        1.1202267155        1.1488221213       -3.4862650998
      51        1.4844115710        2.3650991355       -3.7927054429
guidesymcheck> suggest replacing atom       51 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73054 E=     -121.8951412339 steps=   39 RMS= 0.66525E-02                               t=     4335.3
guidesymcheck> suggest replacing atom       55 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73055 E=     -120.7523547606 steps=   81 RMS= 0.64830E-02                               t=     4335.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73056 E=    -121.606304435380     steps=  103 RMS= 0.62470E-02 Markov E=    -121.896105498901     t=     4335.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73057 E=    -122.681068912452     steps=  105 RMS= 0.57104E-02 Markov E=    -121.896105498901     t=     4335.5
guidesymopt> initial guidesym value for identity orientation=    -19.89707977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.29067500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04783828     iterations=    15 aa    -0.338610         1.78608        0.248130E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16375539     iterations=    24 aa     -2.32690        -1.39100         1.23526    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91739124     iterations=    16 aa     0.218225E-01   -0.596257E-01     2.50445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04081499     iterations=    13 aa     -2.03569        0.337397         1.99952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16375539     iterations=    13 aa     0.471919       -0.734513       -0.302487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16375539     iterations=    10 aa     -2.12355        -1.89528         1.32169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04081499     iterations=    12 aa      2.00915       -0.329734         2.02560    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.29067500     iterations=     8 aa    -0.600934         1.08459         2.32345    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06726878     iterations=     8 aa      2.72298        0.729154       -0.167018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67465147     iterations=    15 aa     0.199398E-01     1.98683         1.11718    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -24.29067500     iterations=    27 aa     0.387103        0.885604        0.676662    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01121224     iterations=    14 aa     0.967954        -1.60398        -1.10007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04783828     iterations=    18 aa     0.864779        -1.06936        0.861975    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04783828     iterations=     7 aa      1.27137       -0.755294         1.44446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86804312     iterations=    13 aa     0.368960       -0.963746         2.73144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.52798206     iterations=     8 aa     -2.05926        -1.15755        -1.65999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04081499     iterations=     7 aa    -0.527963         1.51506        0.480127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.58240588     iterations=     8 aa     -2.21634        -1.90821       -0.538593    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.29067500     iterations=    10 aa     0.665484        0.672821       -0.231794E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67465147     iterations=     8 aa     -1.35253       -0.251350       -0.947495    
guidesymopt> BEST orientation guidesym value     -24.29067500     for aa     0.6654844916        0.6728210553       -0.2317939794E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.6810689     RMS=    0.5710393769E-02
guidesymcheck> mean and sd:         0.0457117595        0.1687891985 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        0.7064755428        0.7064755428       -3.0229268094
      51        0.7815139740        0.7815139740       -3.9805468905
      17        0.9133831110        0.9133831110       -3.5540346342
guidesymcheck> suggest replacing atom       17 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73058 E=     -121.9599877592 steps=   46 RMS= 0.60002E-02                               t=     4335.6
guidesymcheck> suggest replacing atom       49 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73059 E=     -122.4554273075 steps=   44 RMS= 0.74262E-02                               t=     4335.6
guidesymcheck> mean and sd:         0.0450332039        0.1653519716 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.7064755428        0.7090648318       -3.0279571302
      49        0.7815139740        1.4879895169       -3.5261378398
      17        0.8699555488        1.7833386598       -3.9241351289
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73060 E=     -122.6804154484 steps=   25 RMS= 0.77720E-02                               t=     4335.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73061 E=     -121.4301733709 steps=   76 RMS= 0.70289E-02                               t=     4335.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73062 E=    -119.324264915832     steps=   89 RMS= 0.54588E-02 Markov E=    -122.681068912452     t=     4335.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73063 E=    -121.851243543235     steps=   89 RMS= 0.70295E-02 Markov E=    -122.681068912452     t=     4335.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73064 E=    -122.064814300105     steps=   63 RMS= 0.79157E-02 Markov E=    -122.681068912452     t=     4335.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73065 E=    -122.680555491226     steps=   46 RMS= 0.70372E-02 Markov E=    -122.681068912452     t=     4335.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73066 E=    -122.680020926195     steps=   58 RMS= 0.68144E-02 Markov E=    -122.680555491226     t=     4335.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73067 E=    -122.680274386783     steps=   61 RMS= 0.70312E-02 Markov E=    -122.680020926195     t=     4335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73068 E=    -122.038929762103     steps=   52 RMS= 0.54462E-02 Markov E=    -122.680274386783     t=     4335.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73069 E=    -122.680856653317     steps=   49 RMS= 0.61279E-02 Markov E=    -122.680274386783     t=     4335.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73070 E=    -121.192812697076     steps=   71 RMS= 0.53162E-02 Markov E=    -122.680856653317     t=     4336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73071 E=    -121.470507269958     steps=   57 RMS= 0.52897E-02 Markov E=    -122.680856653317     t=     4336.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73072 E=    -121.338555848481     steps=  115 RMS= 0.67765E-02 Markov E=    -122.680856653317     t=     4336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73073 E=    -120.769489362645     steps=   68 RMS= 0.78294E-02 Markov E=    -122.680856653317     t=     4336.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73074 E=    -122.680300913438     steps=   70 RMS= 0.71939E-02 Markov E=    -122.680856653317     t=     4336.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73075 E=    -122.680298518696     steps=   41 RMS= 0.79639E-02 Markov E=    -122.680300913438     t=     4336.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73076 E=    -122.680874467128     steps=   71 RMS= 0.58350E-02 Markov E=    -122.680298518696     t=     4336.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73077 E=    -121.804458809049     steps=   88 RMS= 0.64417E-02 Markov E=    -122.680874467128     t=     4336.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73078 E=    -121.862695919879     steps=   66 RMS= 0.77844E-02 Markov E=    -122.680874467128     t=     4336.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73079 E=    -121.017491537620     steps=  121 RMS= 0.69366E-02 Markov E=    -122.680874467128     t=     4336.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73080 E=    -121.615120490590     steps=  147 RMS= 0.75380E-02 Markov E=    -122.680874467128     t=     4336.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73081 E=    -122.681105147424     steps=   93 RMS= 0.56027E-02 Markov E=    -122.680874467128     t=     4336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73082 E=    -121.867771217938     steps=   63 RMS= 0.76993E-02 Markov E=    -122.681105147424     t=     4336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73083 E=    -122.680818019693     steps=   48 RMS= 0.53952E-02 Markov E=    -122.681105147424     t=     4336.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73084 E=    -121.223628802300     steps=  103 RMS= 0.79375E-02 Markov E=    -122.680818019693     t=     4336.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73085 E=    -122.287756063807     steps=  137 RMS= 0.68878E-02 Markov E=    -122.680818019693     t=     4336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73086 E=    -122.680660043024     steps=   61 RMS= 0.70103E-02 Markov E=    -122.680818019693     t=     4336.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73087 E=    -121.829846980079     steps=   97 RMS= 0.68037E-02 Markov E=    -122.680660043024     t=     4336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73088 E=    -122.680969996074     steps=   67 RMS= 0.55244E-02 Markov E=    -122.680660043024     t=     4336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73089 E=    -121.738736909325     steps=  100 RMS= 0.66597E-02 Markov E=    -122.680969996074     t=     4336.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73090 E=    -122.680173028407     steps=   44 RMS= 0.75030E-02 Markov E=    -122.680969996074     t=     4337.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73091 E=    -119.788866083023     steps=   65 RMS= 0.75521E-02 Markov E=    -122.680173028407     t=     4337.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73092 E=    -122.679911529460     steps=   45 RMS= 0.71849E-02 Markov E=    -122.680173028407     t=     4337.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73093 E=    -120.597323675735     steps=  105 RMS= 0.56182E-02 Markov E=    -122.679911529460     t=     4337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73094 E=    -122.680957307068     steps=   78 RMS= 0.59894E-02 Markov E=    -122.679911529460     t=     4337.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73095 E=    -121.660346056879     steps=   86 RMS= 0.57506E-02 Markov E=    -122.680957307068     t=     4337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73096 E=    -122.680825037664     steps=   47 RMS= 0.58131E-02 Markov E=    -122.680957307068     t=     4337.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73097 E=    -122.680370683977     steps=   63 RMS= 0.66229E-02 Markov E=    -122.680825037664     t=     4337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73098 E=    -122.680054095363     steps=   46 RMS= 0.76961E-02 Markov E=    -122.680370683977     t=     4337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73099 E=    -122.680193528980     steps=   91 RMS= 0.78419E-02 Markov E=    -122.680054095363     t=     4337.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73100 E=    -122.680343724831     steps=   52 RMS= 0.69729E-02 Markov E=    -122.680193528980     t=     4337.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73101 E=    -122.681235267920     steps=   52 RMS= 0.36496E-02 Markov E=    -122.680343724831     t=     4337.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73102 E=    -121.310835240028     steps=   82 RMS= 0.62208E-02 Markov E=    -122.681235267920     t=     4337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73103 E=    -122.680542130039     steps=   64 RMS= 0.60199E-02 Markov E=    -122.681235267920     t=     4337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73104 E=    -120.745278763382     steps=   83 RMS= 0.68209E-02 Markov E=    -122.680542130039     t=     4337.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73105 E=    -122.680242040903     steps=   63 RMS= 0.67444E-02 Markov E=    -122.680542130039     t=     4337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73106 E=    -121.745738004155     steps=   73 RMS= 0.60535E-02 Markov E=    -122.680242040903     t=     4337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73107 E=    -122.680102820863     steps=   43 RMS= 0.68411E-02 Markov E=    -122.680242040903     t=     4337.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73108 E=    -119.802000083585     steps=   96 RMS= 0.59377E-02 Markov E=    -122.680102820863     t=     4337.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -122.4630635        -122.4560449    
 Qu      73109 E=    -122.463063461054     steps=  116 RMS= 0.76209E-02 Markov E=    -122.680102820863     t=     4337.7
guidesymopt> initial guidesym value for identity orientation=    -20.04065428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.86504295    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.86504295     iterations=    14 aa     0.544652        0.778606        0.283175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22672996     iterations=     8 aa    -0.314576       -0.981385         1.04469    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.86504295     iterations=    15 aa     0.372057E-02     1.03768         1.39582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12377021     iterations=    17 aa     0.284231E-01    0.611637E-01    -1.63017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35855659     iterations=    13 aa     0.611494       -0.764271        0.207883E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35855659     iterations=    18 aa     0.889165         2.24877        -1.11073    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71546871     iterations=    12 aa      1.45927        -1.30537        -1.77630    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93674915     iterations=     9 aa     0.248498        0.208969         1.54328    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.86504295     iterations=    12 aa      1.62606        -2.12748         1.35517    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29720272     iterations=     9 aa      1.56115        -1.47175        0.105988    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.86504295     iterations=     8 aa     -2.37617        0.678112        -1.11930    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24228300     iterations=    11 aa     0.225950         2.91974        0.422505    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.86504295     iterations=    19 aa    -0.813636         1.04574         2.55937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93674915     iterations=    11 aa    -0.880731         2.87422       -0.412777    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35855659     iterations=    16 aa    -0.442995E-01     2.25768       -0.721961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35855659     iterations=    15 aa     0.736817       -0.652022        0.335970    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.86504295     iterations=    11 aa      1.10421       -0.372400        -2.06001    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82338223     iterations=     8 aa    -0.305512       -0.287113        -2.06498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13113126     iterations=    14 aa    -0.491645E-01     1.31893        -1.58705    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93674915     iterations=    18 aa      2.10557         2.52404       -0.395815    
guidesymopt> BEST orientation guidesym value     -22.86504295     for aa      1.626064484        -2.127481708         1.355173732     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.4630635     RMS=    0.7620879889E-02
guidesymcheck> mean and sd:         0.1613367529        0.2624795192 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        0.9705367664        0.9705367664       -3.6350039997
      22        0.9758644743        0.9758644743       -3.8965127640
      17        1.0968679051        1.0968679051       -3.7511450060
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73110 E=     -121.2279362366 steps=   68 RMS= 0.64344E-02                               t=     4337.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73111 E=     -122.4638005723 steps=   46 RMS= 0.74138E-02                               t=     4337.9
guidesymcheck> mean and sd:         0.1543653907        0.2474934128 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.2367807074        1.7274131580       -3.5200494410
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73112 E=    -121.626401689243     steps=   64 RMS= 0.50265E-02 Markov E=    -122.463063461054     t=     4337.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73113 E=    -122.463448636750     steps=  117 RMS= 0.61388E-02 Markov E=    -122.463063461054     t=     4338.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73114 E=    -121.501219652392     steps=   70 RMS= 0.52916E-02 Markov E=    -122.463448636750     t=     4338.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73115 E=    -121.673124199262     steps=   58 RMS= 0.54228E-02 Markov E=    -122.463448636750     t=     4338.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73116 E=    -120.205556234037     steps=   75 RMS= 0.72623E-02 Markov E=    -122.463448636750     t=     4338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73117 E=    -121.223530064941     steps=   58 RMS= 0.76597E-02 Markov E=    -122.463448636750     t=     4338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73118 E=    -122.463349033620     steps=   70 RMS= 0.71056E-02 Markov E=    -122.463448636750     t=     4338.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73119 E=    -122.463619064241     steps=   79 RMS= 0.56219E-02 Markov E=    -122.463349033620     t=     4338.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73120 E=    -122.463744032996     steps=   60 RMS= 0.67719E-02 Markov E=    -122.463619064241     t=     4338.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73121 E=    -122.361313229249     steps=   82 RMS= 0.62210E-02 Markov E=    -122.463744032996     t=     4338.3
guidesymopt> initial guidesym value for identity orientation=    -19.66809597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.37171851    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84307722     iterations=     9 aa      2.81484       -0.358442       -0.338892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98323553     iterations=    11 aa     -1.56661       -0.475426E-01    0.134820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91696721     iterations=    17 aa     0.661630        -1.73278        -1.34008    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.37171851     iterations=    20 aa     -1.00164         1.00201         2.76399    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14912269     iterations=    31 aa    -0.379123       -0.858062         1.56697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02571291     iterations=    16 aa     -2.12266        0.747437        0.684927    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14912269     iterations=    22 aa    -0.788632        0.553385        -1.73405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32587369     iterations=    14 aa      2.35823        0.253360         1.04898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98323553     iterations=    12 aa     -1.21714         1.15205        -1.08842    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.37171851     iterations=    25 aa     0.567930        0.760882        0.229807    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.49202319     iterations=     8 aa      1.86226       -0.468948        -1.63002    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67042822     iterations=    10 aa    -0.810477         2.51479        0.725415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84307722     iterations=     8 aa     -1.34939         2.73503        0.567031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94250586     iterations=    14 aa     -1.98094        0.461306         1.91361    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02571291     iterations=    13 aa      1.12522         2.17783        -1.15984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84307722     iterations=     8 aa      1.72393         2.19066        0.172868    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67274382     iterations=    14 aa     0.595884        -1.13731        -1.56142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82853521     iterations=     9 aa    -0.372301       -0.551699        0.886322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14912269     iterations=    14 aa    -0.569665       -0.668872         1.02951    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.37171851     iterations=     9 aa     -2.33039       -0.754071E-01   -0.834299    
guidesymopt> BEST orientation guidesym value     -22.37171851     for aa     -1.660994497        -1.436983712       -0.1034307293     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3613132     RMS=    0.6220977043E-02
guidesymcheck> mean and sd:         0.2014242797        0.3047293211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.3542848426        1.3542848426       -3.7834411499
guidesymcheck> mean and sd:         0.1856364649        0.2681283164 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        1.0142034299        1.7726937891       -3.6136375504
      49        1.3422801069        1.5899513799       -3.4450507591
guidesymcheck> suggest replacing atom       49 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73122 E=     -121.5372231478 steps=   78 RMS= 0.61612E-02                               t=     4338.4
guidesymcheck> suggest replacing atom        8 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73123 E=     -121.2367896855 steps=   82 RMS= 0.35977E-02                               t=     4338.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73124 E=    -121.235959038111     steps=   80 RMS= 0.64716E-02 Markov E=    -122.361313229249     t=     4338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73125 E=    -122.361341816407     steps=   69 RMS= 0.67877E-02 Markov E=    -122.361313229249     t=     4338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73126 E=    -122.361547517352     steps=   56 RMS= 0.55579E-02 Markov E=    -122.361341816407     t=     4338.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73127 E=    -122.463465725261     steps=  125 RMS= 0.73546E-02 Markov E=    -122.361547517352     t=     4338.6
guidesymopt> initial guidesym value for identity orientation=    -19.92721134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.87426901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22614734     iterations=    16 aa     0.538516         2.49263        0.965398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23064984     iterations=     5 aa     -2.06964        -1.93319         1.25835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28819257     iterations=    21 aa     -1.02072        0.286340         1.04452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81433452     iterations=     9 aa    -0.399317E-01    -1.50589        -2.35467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19755785     iterations=    23 aa     0.854107        -1.60768        -1.56561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19755785     iterations=    10 aa     -1.12252         1.30441        -1.24729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28780275     iterations=    15 aa      1.18172        0.620785         2.49298    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22614734     iterations=    11 aa    -0.804886       -0.204314       -0.141148    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33130173     iterations=     6 aa      1.12682         1.34628        -1.08446    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.87426901     iterations=    14 aa     0.422796E-01    -2.33457        0.842382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26080826     iterations=    13 aa     0.398691         2.23960        0.804947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65029908     iterations=    14 aa      1.60057       -0.857300        -1.46828    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.87426901     iterations=    23 aa     -2.15535       -0.659035       -0.564556    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19755785     iterations=    11 aa     0.179179         2.24676        -2.25092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28819257     iterations=    12 aa     0.422088         1.13710        -1.94104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53293251     iterations=     6 aa    -0.393495        -1.51303         1.92163    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28780275     iterations=    18 aa     0.985348       -0.298707         1.12753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05302586     iterations=    21 aa     0.491051E-01    0.687590E-01    -1.52570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96037565     iterations=    12 aa     0.447428        -1.78903       -0.320144E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28780275     iterations=    10 aa      3.07466        0.772872        -1.52904    
guidesymopt> BEST orientation guidesym value     -22.87426901     for aa     0.4227962228E-01    -2.334567165        0.8423819491     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4634657     RMS=    0.7354606645E-02
guidesymcheck> mean and sd:         0.1616891986        0.2658930617 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        0.9779413799        0.9779413799       -3.6237612906
      22        1.0128212681        1.0128212681       -3.8862202226
      17        1.1007457987        1.1007457987       -3.7605749221
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73128 E=     -121.2277373140 steps=   64 RMS= 0.60294E-02                               t=     4338.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73129 E=     -122.4638547222 steps=   46 RMS= 0.52547E-02                               t=     4338.7
guidesymcheck> mean and sd:         0.1537740125        0.2475471875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.2130786509        1.6875535346       -3.5251301542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73130 E=    -121.507989278698     steps=   71 RMS= 0.65326E-02 Markov E=    -122.463465725261     t=     4338.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73131 E=    -122.202185791107     steps=   77 RMS= 0.75351E-02 Markov E=    -122.463465725261     t=     4338.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73132 E=    -122.463689986162     steps=   97 RMS= 0.55006E-02 Markov E=    -122.463465725261     t=     4338.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73133 E=    -122.463783824662     steps=  130 RMS= 0.74339E-02 Markov E=    -122.463689986162     t=     4338.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73134 E=    -121.682946041239     steps=   94 RMS= 0.71549E-02 Markov E=    -122.463783824662     t=     4339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73135 E=    -122.463193189991     steps=  111 RMS= 0.55730E-02 Markov E=    -122.463783824662     t=     4339.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73136 E=    -121.547533971015     steps=   73 RMS= 0.79025E-02 Markov E=    -122.463193189991     t=     4339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73137 E=    -120.687939283601     steps=   99 RMS= 0.61886E-02 Markov E=    -122.463193189991     t=     4339.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73138 E=    -122.202946847291     steps=   45 RMS= 0.66154E-02 Markov E=    -122.463193189991     t=     4339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73139 E=    -121.672469704520     steps=   67 RMS= 0.67248E-02 Markov E=    -122.463193189991     t=     4339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73140 E=    -121.957739370472     steps=   72 RMS= 0.78621E-02 Markov E=    -122.463193189991     t=     4339.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73141 E=    -122.462983707045     steps=   86 RMS= 0.73952E-02 Markov E=    -122.463193189991     t=     4339.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73142 E=    -122.463525534317     steps=   98 RMS= 0.71253E-02 Markov E=    -122.462983707045     t=     4339.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73143 E=    -122.463616393986     steps=   65 RMS= 0.48696E-02 Markov E=    -122.463525534317     t=     4339.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73144 E=    -122.113321506048     steps=   93 RMS= 0.75482E-02 Markov E=    -122.463616393986     t=     4339.4
guidesymopt> initial guidesym value for identity orientation=    -19.70295049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.67966674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82055239     iterations=    17 aa    -0.503435         1.54384         1.79514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.34928949     iterations=    10 aa      1.33902        -2.11146       -0.697653    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96733898     iterations=    11 aa     0.900064        -1.58634        -1.52585    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02445488     iterations=     7 aa      2.26023        0.408509       -0.150432    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.67966674     iterations=    19 aa      1.09702       -0.209982        -1.83791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75832655     iterations=    10 aa    -0.720860E-02     2.12692         1.58193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85852811     iterations=    10 aa      2.68565       -0.996301       -0.457988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78571691     iterations=    14 aa     0.297050        0.483255E-01   -0.155110E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96733898     iterations=     7 aa      1.41530       -0.818362       -0.746785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96733898     iterations=     6 aa      1.58435        0.557032E-01    0.122184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91232476     iterations=    10 aa     0.548018        -1.48598        0.559088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75274673     iterations=     8 aa     0.168565         1.86898        -1.87799    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02445488     iterations=    11 aa      1.89756         1.31676        0.291112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20861973     iterations=    12 aa      2.28779       -0.246859        0.808728    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79281318     iterations=     9 aa      2.11917       -0.270639         1.74325    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03052531     iterations=    12 aa    -0.198821        -1.05727        -1.40631    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55692573     iterations=     8 aa      1.85268        0.721801       -0.800457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20861973     iterations=    20 aa      2.02226       -0.907919        0.474499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94201185     iterations=     7 aa      1.77750         1.44666       -0.680383E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82191658     iterations=     7 aa     0.643204         2.52855        -1.00763    
guidesymopt> BEST orientation guidesym value     -22.67966674     for aa      1.097017357       -0.2099821108        -1.837906552     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1133215     RMS=    0.7548212704E-02
guidesymcheck> mean and sd:         0.2206976092        0.4100223008 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.5132794565        1.5132794565       -3.8576173229
      12        1.7217489496        1.7217489496       -2.7610271952
guidesymcheck> suggest replacing atom       12 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73145 E=     -121.2105528518 steps=   56 RMS= 0.62672E-02                               t=     4339.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73146 E=     -120.7923304495 steps=   86 RMS= 0.46987E-02                               t=     4339.6
guidesymcheck> mean and sd:         0.2151282736        0.3966761056 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5225858442        2.8832931015       -3.4591328265
      11        1.7054375041        1.7790047504       -2.5904468170
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73147 E=     -121.3672089888 steps=  105 RMS= 0.66564E-02                               t=     4339.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73148 E=     -121.9807212366 steps=   70 RMS= 0.77535E-02                               t=     4339.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73149 E=    -121.241319361978     steps=   78 RMS= 0.51715E-02 Markov E=    -122.113321506048     t=     4339.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73150 E=    -121.322512648947     steps=  101 RMS= 0.73712E-02 Markov E=    -122.113321506048     t=     4339.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73151 E=    -120.070877565600     steps=   75 RMS= 0.72681E-02 Markov E=    -122.113321506048     t=     4339.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73152 E=    -122.115036486716     steps=   79 RMS= 0.78151E-02 Markov E=    -122.113321506048     t=     4339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73153 E=    -119.192314830434     steps=   91 RMS= 0.67438E-02 Markov E=    -122.115036486716     t=     4339.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73154 E=    -121.522753977560     steps=  100 RMS= 0.73749E-02 Markov E=    -122.115036486716     t=     4340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73155 E=    -120.225091330810     steps=   92 RMS= 0.55858E-02 Markov E=    -122.115036486716     t=     4340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73156 E=    -120.889748237056     steps=   64 RMS= 0.66855E-02 Markov E=    -122.115036486716     t=     4340.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73157 E=    -121.982611761842     steps=   63 RMS= 0.76263E-02 Markov E=    -122.115036486716     t=     4340.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73158 E=    -122.114807361986     steps=   78 RMS= 0.71190E-02 Markov E=    -122.115036486716     t=     4340.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73159 E=    -121.874191834893     steps=   58 RMS= 0.59011E-02 Markov E=    -122.114807361986     t=     4340.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73160 E=    -122.091335756731     steps=   51 RMS= 0.59152E-02 Markov E=    -122.114807361986     t=     4340.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73161 E=    -122.115037921834     steps=  154 RMS= 0.71186E-02 Markov E=    -122.114807361986     t=     4340.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73162 E=    -122.113538308354     steps=   85 RMS= 0.79374E-02 Markov E=    -122.115037921834     t=     4340.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73163 E=    -122.200869137883     steps=   62 RMS= 0.63064E-02 Markov E=    -122.113538308354     t=     4340.4
guidesymopt> initial guidesym value for identity orientation=    -19.57649005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.47449798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82511812     iterations=    22 aa    -0.611930       -0.354176        0.996493E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80023953     iterations=    12 aa     -1.10028       -0.707177        -2.55020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72457611     iterations=    11 aa      1.44966        -1.28331         1.15989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.53972901     iterations=    15 aa     0.386606         1.18427        -2.73452    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.47449798     iterations=    19 aa     -2.25759       -0.359647       -0.709763    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80023953     iterations=    17 aa    -0.735070       -0.879808        -2.02905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01032557     iterations=    19 aa      1.39441         1.76722        0.202524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86689089     iterations=    11 aa     0.644969         2.51878        -1.06271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72457611     iterations=    15 aa      2.42931        0.335452E-01     1.97932    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.47449798     iterations=    11 aa     0.142557         1.00143         1.14814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.53972901     iterations=    13 aa      2.20101       -0.637058        0.113103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88982628     iterations=    19 aa      1.71016         1.59592        0.448888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69389785     iterations=     8 aa     -1.31929        0.590387        0.979566E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64540437     iterations=     9 aa     -2.48325         1.17767        0.396858E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72442043     iterations=     9 aa     0.766352         1.72892         1.35392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86689089     iterations=     9 aa     -1.84121         1.37959        0.260936E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.58857232     iterations=     8 aa      1.83714         1.88973       -0.634551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.36885991     iterations=     9 aa     -1.81832       -0.846175         1.22123    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.47449798     iterations=    14 aa     0.695588        0.649352       -0.997954E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71612674     iterations=    13 aa      1.35602         1.59271        -1.21211    
guidesymopt> BEST orientation guidesym value     -23.47449798     for aa     0.6955877118        0.6493516629       -0.9979538291E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2008691     RMS=    0.6306443256E-02
guidesymcheck> mean and sd:         0.1052556889        0.2716247946 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      17        0.9452644071        0.9452644071       -3.6736016958
       9        1.0503045601        1.0503045601       -3.5263495341
      12        1.4827162954        1.4827162954       -3.1340427055
guidesymcheck> suggest replacing atom       12 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73164 E=     -121.7235798327 steps=   50 RMS= 0.64253E-02                               t=     4340.4
guidesymcheck> suggest replacing atom       17 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73165 E=     -121.8611030091 steps=   38 RMS= 0.71988E-02                               t=     4340.5
guidesymcheck> mean and sd:         0.1130994619        0.3155607334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.9942813101        2.0479568181       -2.2730037417
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73166 E=    -120.256584695930     steps=  104 RMS= 0.78366E-02 Markov E=    -122.200869137883     t=     4340.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73167 E=    -120.580099776094     steps=   96 RMS= 0.57552E-02 Markov E=    -122.200869137883     t=     4340.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73168 E=    -122.199994038248     steps=   69 RMS= 0.64741E-02 Markov E=    -122.200869137883     t=     4340.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73169 E=    -122.192683374905     steps=   60 RMS= 0.77501E-02 Markov E=    -122.199994038248     t=     4340.7
guidesymopt> initial guidesym value for identity orientation=    -19.70128480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.52139412    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.52139412     iterations=    12 aa      1.20546        -2.26247         1.25838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09114194     iterations=    12 aa    -0.477848       -0.725035        0.402194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80256938     iterations=    13 aa      1.44743         1.34255         1.46638    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80256938     iterations=     8 aa      1.64958        0.833633         1.09357    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.52139412     iterations=    44 aa     0.777831        0.559664       -0.334910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80256938     iterations=    20 aa      1.43367         1.36857         1.48461    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84058446     iterations=    10 aa     0.388952        -1.21720        0.241379    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.52139412     iterations=    15 aa     -1.17107        -1.85957        0.229461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09114194     iterations=    22 aa    -0.532423         2.45324        0.978225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78473908     iterations=     7 aa     0.103152        0.411324E-02    -2.51435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86090864     iterations=     9 aa      2.45465        -1.20692         1.13927    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.52139412     iterations=     8 aa     -2.37218        0.628271        -1.10795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93335872     iterations=    13 aa    -0.962675        -1.04655         2.84367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91709943     iterations=     8 aa    -0.677072        -1.79273         1.81328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09114194     iterations=    12 aa     0.743297E-01   -0.972394         1.62594    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09114194     iterations=    19 aa    -0.809663         2.43260         1.06050    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93335872     iterations=    14 aa     -1.06187       -0.286504         1.88414    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.52139412     iterations=    23 aa     0.754865        0.587303       -0.265754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68913791     iterations=    13 aa     -1.74509       -0.197429         2.32238    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09114194     iterations=    19 aa    -0.991423        0.261634        -1.91326    
guidesymopt> BEST orientation guidesym value     -23.52139412     for aa     -1.171072295        -1.859569551        0.2294609103     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1926834     RMS=    0.7750144812E-02
guidesymcheck> mean and sd:         0.1312277065        0.3514141217 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        2.0669667061        2.0669667061       -2.8514613841
guidesymcheck> mean and sd:         0.1249122343        0.3177402497 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       8        1.1321598641        1.1357944594       -3.8332989626
      55        1.2071433212        2.1948317326       -3.1869150752
      12        1.6207774990        1.6692794845       -3.0278250911
guidesymcheck> suggest replacing atom       12 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73170 E=     -121.2030789216 steps=   68 RMS= 0.66963E-02                               t=     4340.8
guidesymcheck> suggest replacing atom        8 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73171 E=     -121.9500333618 steps=   48 RMS= 0.57924E-02                               t=     4340.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73172 E=    -121.894800167296     steps=   86 RMS= 0.75631E-02 Markov E=    -122.192683374905     t=     4340.8
guidesymopt> initial guidesym value for identity orientation=    -19.94559492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.90396069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95045453     iterations=    10 aa      2.65690        -1.68348        0.383528E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05382919     iterations=     5 aa    -0.532539        0.915492       -0.374060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05382919     iterations=     9 aa     -1.22110       -0.236779         1.83520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28151306     iterations=    10 aa    -0.845237         2.39743         1.25002    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28151306     iterations=    28 aa     0.619236        -1.16182         2.48023    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71598314     iterations=    12 aa     -1.39518         2.74099        0.467978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93975486     iterations=     7 aa      2.00368       -0.347683         2.04312    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.90396069     iterations=    10 aa     -1.96833       -0.983303       -0.376868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88969724     iterations=    14 aa    -0.644069        -1.69178         1.72394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76053118     iterations=    12 aa      2.62794        0.132876        -1.98955    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28151306     iterations=    22 aa     -1.03285       -0.388769E-02    -1.23670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88969724     iterations=    11 aa      1.22593        -1.34988        -1.37110    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05382919     iterations=    11 aa      1.87646       -0.983019        0.427371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28151306     iterations=    11 aa    -0.332822       -0.952867         1.02282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28151306     iterations=     9 aa    -0.841007       -0.473967       -0.303808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67573614     iterations=    12 aa     -1.02538         2.89971        0.712919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88969724     iterations=    12 aa     0.590057         1.87585         1.72034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05547370     iterations=    11 aa      1.04554         2.37441        -1.09596    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28151306     iterations=    15 aa      1.92304        -1.88646        -1.39505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68657334     iterations=     8 aa     -2.39275       -0.236699        0.457371    
guidesymopt> BEST orientation guidesym value     -23.90396069     for aa     -1.968330041       -0.9833029932       -0.3768678298     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8948002     RMS=    0.7563058891E-02
guidesymcheck> mean and sd:         0.0836900373        0.2524235535 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      51        0.8709345927        0.8709345927       -2.7093107661
      55        0.9047770007        0.9047770007       -2.9411670811
      22        0.9578217535        0.9578217535       -3.9285365640
      17        1.1682619116        1.1682619116       -2.9205241307
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73173 E=     -120.4908757605 steps=   37 RMS= 0.50502E-02                               t=     4340.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73174 E=     -122.1386150034 steps=   69 RMS= 0.76371E-02                               t=     4340.9
guidesymcheck> mean and sd:         0.0813103043        0.2440972605 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.8709345927        1.8287563461       -3.8397197718
      49        0.9578217535        0.9636455882       -3.0194040292
      17        1.1168461729        2.2851080845       -3.5581239759
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73175 E=     -120.2409502926 steps=   53 RMS= 0.69758E-02                               t=     4340.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73176 E=     -121.8927928379 steps=   37 RMS= 0.75357E-02                               t=     4341.0
guidesymcheck> new minimum improves the energy from     -121.8948002     to     -122.1386150    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73177 E=    -122.047534167138     steps=   70 RMS= 0.55702E-02 Markov E=    -122.138615003382     t=     4341.0
guidesymopt> initial guidesym value for identity orientation=    -19.92106566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.91277149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16013078     iterations=    10 aa     -1.11357        0.197954         1.18863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89403840     iterations=    11 aa      1.34404         1.12758        -1.33633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93104991     iterations=    12 aa    -0.190441E-01   -0.213696E-01    0.307826    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16013078     iterations=    19 aa     -1.20865       -0.129542         1.68540    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86398042     iterations=    13 aa      1.06035       -0.908141         1.16447    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85207506     iterations=    16 aa    -0.746311        0.113493        -1.19362    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16013078     iterations=    13 aa     -1.16840        0.386176E-01     1.44122    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86398042     iterations=     9 aa     -1.34168       -0.870842        -1.93375    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93104991     iterations=     7 aa      1.81660         2.52924        0.113694E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89403840     iterations=    15 aa      1.58494       -0.899591         1.59522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86398042     iterations=    10 aa    -0.698453         1.71348        0.297361    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16013078     iterations=    13 aa     -1.17272        0.234871E-01     1.46408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94903302     iterations=    11 aa     0.411363       -0.860821        0.106493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94903302     iterations=    11 aa      2.61020         1.02248        -1.44784    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94717519     iterations=     8 aa      1.11074         1.80577         1.80920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94903302     iterations=     7 aa     -1.98820         1.13416        0.728886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94717519     iterations=     7 aa    -0.159040        -2.16063        -1.87632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89403840     iterations=    11 aa    -0.192088        -1.55436       -0.197833    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17284401     iterations=    13 aa     0.873628         2.39113        -1.03789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16013078     iterations=    14 aa     -1.22784       -0.765675         2.43993    
guidesymopt> BEST orientation guidesym value     -23.91277149     for aa     -1.636688711        -1.454391327       -0.8474681211E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.0475342     RMS=    0.5570210626E-02
guidesymcheck> mean and sd:         0.0701282842        0.1874015987 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.7337913335        0.7337913335       -3.8636240141
      54        0.7822682247        0.7822682247       -2.5859656324
      51        0.9759512907        0.9759512907       -3.5694177988
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73178 E=     -120.8958712835 steps=   58 RMS= 0.74056E-02                               t=     4341.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73179 E=     -122.0474029308 steps=   30 RMS= 0.61938E-02                               t=     4341.1
guidesymcheck> mean and sd:         0.0699141572        0.1846590996 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      30        0.6569449361        0.6757085208       -3.7092618343
      49        0.7337913335        0.7354252143       -3.1738386099
      22        0.7822682247        1.5160595582       -3.9143933070
      55        0.8956542717        0.8979934103       -3.5221587573
guidesymcheck> suggest replacing atom       55 with missing image for atom       30
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73180 E=     -120.4904194516 steps=   39 RMS= 0.57030E-02                               t=     4341.1
guidesymcheck> suggest replacing atom       30 with missing image for atom       55
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73181 E=     -120.8677160565 steps=  110 RMS= 0.68725E-02                               t=     4341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73182 E=    -121.190393855654     steps=   81 RMS= 0.74018E-02 Markov E=    -122.047534167138     t=     4341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73183 E=    -120.688912376748     steps=   56 RMS= 0.57673E-02 Markov E=    -122.047534167138     t=     4341.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73184 E=    -122.047662799154     steps=   63 RMS= 0.62338E-02 Markov E=    -122.047534167138     t=     4341.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73185 E=    -122.013870364214     steps=   56 RMS= 0.69970E-02 Markov E=    -122.047662799154     t=     4341.3
guidesymopt> initial guidesym value for identity orientation=    -19.81140311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.97893043    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05640976     iterations=    11 aa     -1.22735       -0.846751         2.51865    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05640976     iterations=    15 aa     -1.25178       -0.549619         2.21295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09324225     iterations=     8 aa     -2.34382        -1.36796         1.20121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81268283     iterations=     7 aa    -0.193626         1.83516       -0.117115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89371544     iterations=     8 aa    -0.244837       -0.773067        -1.27566    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.97893043     iterations=    18 aa     -2.36946        0.668891        -1.12337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.46356987     iterations=    10 aa     0.854711        -2.55115        0.237377E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.97893043     iterations=    18 aa     -2.10099       -0.761864       -0.511099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09324225     iterations=    13 aa     0.237551       -0.847744       -0.875629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.54492584     iterations=     8 aa     -2.10151         1.01659       -0.301292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09324225     iterations=    13 aa     0.987373        0.701648         2.65525    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16297604     iterations=    12 aa     0.773146         2.08838        0.632239    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.97893043     iterations=    13 aa    -0.316520E-01    -2.31670        0.817422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85830230     iterations=    11 aa    -0.841183         1.64341        -1.64966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89534444     iterations=     9 aa      2.29641       -0.316856E-01   -0.372668    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85830230     iterations=     6 aa      1.19646        -1.23741        -1.22255    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.97893043     iterations=    10 aa     0.300164        -2.35254        0.954034    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16297604     iterations=    14 aa      2.17905        -1.16782        -1.21274    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.97893043     iterations=    13 aa     0.758458        0.584662       -0.275653    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88067837     iterations=     9 aa      1.23742        -1.20101         1.26820    
guidesymopt> BEST orientation guidesym value     -23.97893043     for aa     0.3001642991        -2.352535811        0.9540342336     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0138704     RMS=    0.6996996148E-02
guidesymcheck> mean and sd:         0.0591135124        0.1669178618 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        0.5967992802        0.5967992802       -3.9313686057
      54        0.7708710391        0.7708710391       -2.5734712213
      51        0.8882693720        0.8882693720       -3.5484234180
guidesymcheck> suggest replacing atom       51 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73186 E=     -121.9597921208 steps=   38 RMS= 0.64919E-02                               t=     4341.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73187 E=     -122.0137076449 steps=   26 RMS= 0.60836E-02                               t=     4341.4
guidesymcheck> mean and sd:         0.0546692944        0.1474313109 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      49        0.5967992802        0.6087679969       -3.1583937255
      56        0.6038394211        0.6164201612       -3.7308841215
      22        0.7708710391        1.3676703193       -3.9516378893
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73188 E=     -120.8703567872 steps=   31 RMS= 0.79601E-02                               t=     4341.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73189 E=     -122.1571047594 steps=   80 RMS= 0.79686E-02                               t=     4341.4
guidesymcheck> new minimum improves the energy from     -122.0138704     to     -122.1571048    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73190 E=    -122.158641831457     steps=  104 RMS= 0.72448E-02 Markov E=    -122.157104759420     t=     4341.5
guidesymopt> initial guidesym value for identity orientation=    -19.69966483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.11561969    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.53660252     iterations=     6 aa      1.51346        0.616916         1.88992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77331154     iterations=     9 aa     -2.50575        0.399269        0.886602    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.11561969     iterations=     9 aa     0.522316        -2.35406         1.06957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18029446     iterations=     8 aa     0.141670         1.09264        -1.59333    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79823320     iterations=    20 aa      1.66621         1.51583        -1.32144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02285449     iterations=     8 aa    -0.974346       -0.838569E-01    -1.16381    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79823320     iterations=    15 aa    -0.431406        -1.16345        -1.05393    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.11561969     iterations=    15 aa     0.858374        -2.32926         1.18498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68949765     iterations=    13 aa     0.518785         2.45592        0.901026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69818867     iterations=    18 aa      1.52686       -0.817190        0.434315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74666049     iterations=    11 aa    -0.314164E-01   -0.403582         1.86480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95007274     iterations=    18 aa     -1.16315         1.93336       -0.181981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73783517     iterations=    17 aa     0.889817        0.990090         1.02937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02285449     iterations=    14 aa     -1.01924        0.618077        -2.29530    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90681960     iterations=    14 aa      1.88403        -2.44514        0.143433    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63231279     iterations=     9 aa     -1.96277        0.492982         1.78178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72127591     iterations=     8 aa      1.14912        -1.17327        -1.32835    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68949765     iterations=    14 aa      2.32409       -0.650228       -0.674875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63880362     iterations=    15 aa     -1.62705       -0.407405        -1.59142    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74666049     iterations=    11 aa    -0.367237        0.756380E-02    -1.12893    
guidesymopt> BEST orientation guidesym value     -23.11561969     for aa     0.8583744279        -2.329259369         1.184983935     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1586418     RMS=    0.7244808559E-02
guidesymcheck> mean and sd:         0.1647325431        0.3733242194 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.6076686560        1.6076686560       -3.2769941830
      12        1.7905245841        1.7905245841       -3.3328963759
guidesymcheck> suggest replacing atom       12 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73191 E=     -121.4189514397 steps=   49 RMS= 0.74175E-02                               t=     4341.6
guidesymcheck> suggest replacing atom       51 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73192 E=     -122.6804296696 steps=   52 RMS= 0.69234E-02                               t=     4341.6
guidesymcheck> mean and sd:         0.1780606116        0.4264666794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.4662432529        3.0664913935       -3.3370294646
guidesymcheck> new minimum improves the energy from     -122.1586418     to     -122.6804297    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73193 E=    -121.163669524374     steps=   68 RMS= 0.64163E-02 Markov E=    -122.680429669598     t=     4341.6
guidesymopt> initial guidesym value for identity orientation=    -19.76299149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.95227797    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.95227797     iterations=    16 aa     -1.98404       -0.956327       -0.386854    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.95227797     iterations=    16 aa     0.989269        0.227813        -1.03627    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87404337     iterations=     8 aa      1.75817       -0.238852        0.193309    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85576643     iterations=     9 aa      1.08181       -0.863534         1.15944    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61885604     iterations=     8 aa      1.08849        0.925271         1.06713    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72159563     iterations=     6 aa     0.936099        0.931150         1.60686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08178207     iterations=     8 aa      1.57728        -1.41292        0.144772    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14676859     iterations=    19 aa      1.02845         1.97826        0.460478    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.95227797     iterations=    11 aa     -1.27685        -1.76873        0.176108    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82340561     iterations=     9 aa    -0.608029        -2.90452         1.50338    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72159563     iterations=    12 aa     0.970582       -0.709450       -0.869698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14676859     iterations=    19 aa      2.19999        0.439783       -0.534263    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.95227797     iterations=    16 aa     0.906658        0.392324       -0.703483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87440731     iterations=     8 aa     0.570322E-01    0.790983E-01    0.119350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13660896     iterations=    21 aa    -0.692602       -0.985171        -2.49886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08178207     iterations=    22 aa     -1.02716        -2.20890        -1.25683    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.95227797     iterations=    15 aa      1.10834       -0.649416        -2.37475    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83047997     iterations=     6 aa      1.63640       -0.610922        0.196042    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14676859     iterations=    14 aa      1.81126        -2.08846        -1.42169    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08178207     iterations=    14 aa    -0.486421        -2.26757        -1.04903    
guidesymopt> BEST orientation guidesym value     -23.95227797     for aa     -1.984040387       -0.9563271391       -0.3868535809     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.6804297     RMS=    0.6416339946E-02
guidesymcheck> mean and sd:         0.0816624502        0.2587226296 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.0750253133        1.0750253133       -3.5421611227
       4        1.2708524349        1.2708524349       -2.9941461761
guidesymcheck> suggest replacing atom        4 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73194 E=     -122.6801262055 steps=   20 RMS= 0.61914E-02                               t=     4341.7
guidesymcheck> suggest replacing atom       32 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73195 E=     -121.6782569188 steps=   72 RMS= 0.66560E-02                               t=     4341.7
guidesymcheck> mean and sd:         0.0793986643        0.2501597265 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       4        0.8483283353        2.1191807702       -3.1435887696
      49        0.9482819623        1.7966102976       -3.3030168184
      17        1.2527134915        1.2749561185       -3.4232218599
guidesymcheck> suggest replacing atom       17 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73196 E=     -120.8519037928 steps=   54 RMS= 0.68146E-02                               t=     4341.8
guidesymcheck> suggest replacing atom        4 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73197 E=     -122.6811914013 steps=   25 RMS= 0.43944E-02                               t=     4341.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73198 E=    -121.184259962440     steps=   81 RMS= 0.77223E-02 Markov E=    -122.680429669598     t=     4341.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73199 E=    -120.991889790739     steps=   82 RMS= 0.76244E-02 Markov E=    -122.680429669598     t=     4341.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73200 E=    -121.049919770302     steps=   77 RMS= 0.67703E-02 Markov E=    -122.680429669598     t=     4341.9
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73201 E=    -122.680680177368     steps=   50 RMS= 0.71924E-02 Markov E=    -122.680429669598     t=     4341.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73202 E=    -120.689407709063     steps=   70 RMS= 0.69458E-02 Markov E=    -122.680680177368     t=     4342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73203 E=    -122.681094386000     steps=   63 RMS= 0.58711E-02 Markov E=    -122.680680177368     t=     4342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73204 E=    -122.680926192021     steps=   52 RMS= 0.54113E-02 Markov E=    -122.681094386000     t=     4342.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73205 E=    -121.470480420652     steps=   64 RMS= 0.67341E-02 Markov E=    -122.680926192021     t=     4342.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73206 E=    -122.363390089535     steps=   82 RMS= 0.70695E-02 Markov E=    -122.680926192021     t=     4342.1
guidesymopt> initial guidesym value for identity orientation=    -19.78591204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.83754691    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.50053244     iterations=    17 aa     -2.35113        0.729448        -1.15594    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04497873     iterations=    14 aa     -2.13621         1.02787        0.551098    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17101750     iterations=    17 aa     -1.04945        0.201052        -1.57244    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21536076     iterations=    10 aa     -2.37121        -1.19481         1.16446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21536076     iterations=    12 aa     -2.37560        0.266064        0.704226    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17101750     iterations=    16 aa      1.93931         1.03602       -0.200839    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.50053244     iterations=    14 aa     0.949915        0.322548       -0.873921    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06150625     iterations=     7 aa    -0.260904       -0.194992        0.154818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21536076     iterations=    24 aa    -0.745924         2.20070       -0.447983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02830435     iterations=     7 aa     -1.16457         1.46973        0.680290    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76951525     iterations=     7 aa     -1.89681        0.636584E-02    -1.10848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96256303     iterations=     8 aa    -0.586776         1.81769        -1.86103    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06150625     iterations=     8 aa    -0.132250       -0.320524         1.22005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62569376     iterations=    10 aa     -1.35661        -2.08332       -0.667125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06150625     iterations=    12 aa    -0.284698       -0.157928       -0.113501    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.50053244     iterations=    13 aa     -1.37313        -1.68677        0.963840E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83754691     iterations=    11 aa     0.777414E-01   -0.522481E-01     2.97966    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70482703     iterations=     7 aa    -0.337359        -1.28650        -2.61332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93219290     iterations=    14 aa     -1.42923       -0.379221        0.815378    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.50053244     iterations=    19 aa     0.466224        -2.34491         1.03265    
guidesymopt> BEST orientation guidesym value     -23.50053244     for aa     0.4662244075        -2.344907437         1.032646396     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3633901     RMS=    0.7069452031E-02
guidesymcheck> mean and sd:         0.1326579660        0.3775100960 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.2906904273        1.2906904273       -3.0058082808
       8        2.1587985952        2.1587985952       -3.2184117533
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73207 E=     -122.4042968972 steps=   62 RMS= 0.55645E-02                               t=     4342.2
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73208 E=     -121.8085342853 steps=   44 RMS= 0.63371E-02                               t=     4342.2
guidesymcheck> mean and sd:         0.1225315996        0.3374773987 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.2819391734        2.5197949725       -3.1084181513
       8        1.8480429242        4.0068415194       -3.1358836575
guidesymcheck> suggest replacing atom        8 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73209 E=     -122.4045362166 steps=   54 RMS= 0.48075E-02                               t=     4342.3
guidesymcheck> suggest replacing atom       17 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73210 E=     -121.9152962060 steps=   65 RMS= 0.69856E-02                               t=     4342.3
guidesymcheck> new minimum improves the energy from     -122.3633901     to     -122.4042969    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73211 E=    -121.925237041172     steps=   69 RMS= 0.54910E-02 Markov E=    -122.404296897204     t=     4342.3
guidesymopt> initial guidesym value for identity orientation=    -19.93094977    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.03497704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -24.03497704     iterations=    16 aa     -2.37520        0.417969        -1.01465    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73119070     iterations=     7 aa     -2.34713       -0.102690        0.152110    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.03497704     iterations=    20 aa    -0.299537E-01     1.04965         1.48407    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.03497704     iterations=     8 aa     0.317775        0.923551        0.827980    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -24.03497704     iterations=    11 aa    -0.542782E-01     1.05509         1.52532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73500450     iterations=    10 aa    -0.520776E-02     2.84078       -0.434393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01431560     iterations=    12 aa      1.88170        0.398246         2.50581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97994977     iterations=    10 aa     -1.58695       -0.494244        0.382573    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97994977     iterations=    16 aa     -1.40536       -0.991176        0.850367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22587194     iterations=    19 aa    -0.825900        0.624886        0.310482    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18078609     iterations=    11 aa     -2.41371       -0.925223         1.13561    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.03497704     iterations=    13 aa     -2.31733         1.05733        -1.22383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81363421     iterations=    21 aa     -2.22664       -0.448380        0.706599    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27764299     iterations=    23 aa      1.80250         1.20791       -0.118243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78671669     iterations=     8 aa      1.91239        0.299934        -1.44999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97994977     iterations=    12 aa    -0.991179        -1.58080         1.41471    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22587194     iterations=    19 aa      2.23922       -0.143107        0.870860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99617361     iterations=    10 aa    -0.622557        -3.13981       -0.579380E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18078609     iterations=     9 aa     -1.88853         1.26019        0.251868    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18078609     iterations=    12 aa     0.876433       -0.283680        0.954462    
guidesymopt> BEST orientation guidesym value     -24.03497704     for aa    -0.5427818624E-01     1.055093543         1.525320652     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4042969     RMS=    0.5490984173E-02
guidesymcheck> mean and sd:         0.0650211931        0.2225542601 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      32        0.7843630060        0.7843630060       -3.0146639603
      17        1.0385241093        1.0385241093       -3.5290265650
       4        1.2735839702        1.2735839702       -3.1394217950
guidesymcheck> suggest replacing atom        4 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73212 E=     -120.7341090204 steps=   61 RMS= 0.75810E-02                               t=     4342.4
guidesymcheck> suggest replacing atom       32 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73213 E=     -122.4033986797 steps=   22 RMS= 0.77688E-02                               t=     4342.4
guidesymcheck> mean and sd:         0.0647982517        0.2208683162 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        0.7843630060        1.8228871153       -3.5077011529
       8        1.0753782776        1.1140456354       -3.5340238326
      32        1.2224615497        2.0068245557       -3.0171455150
guidesymcheck> suggest replacing atom       32 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73214 E=     -122.4043147755 steps=   51 RMS= 0.58072E-02                               t=     4342.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73215 E=     -122.4044063443 steps=   69 RMS= 0.51117E-02                               t=     4342.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73216 E=    -122.680270930819     steps=   60 RMS= 0.75899E-02 Markov E=    -122.404296897204     t=     4342.5
guidesymopt> initial guidesym value for identity orientation=    -19.96822102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.30049006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02771503     iterations=    19 aa     -1.12182        -1.20062         1.78713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12981694     iterations=     9 aa    -0.977140       -0.210764       -0.835361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16182944     iterations=    10 aa     0.939600       -0.132645         1.31364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00490060     iterations=     7 aa    -0.309028       -0.531510E-01   -0.866273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84806825     iterations=    12 aa    -0.502104        -1.92790         1.99755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86263285     iterations=    10 aa     -1.48657        0.792006       -0.782519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16182944     iterations=    12 aa     -2.29603        0.513241        0.645725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68473829     iterations=     5 aa     0.250320        0.412595        -1.62914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83350113     iterations=    13 aa    -0.507534        0.349292E-01   -0.755039    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.30049006     iterations=    11 aa     -1.60293         2.49726        -1.50469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65916516     iterations=    17 aa     -2.52065        -1.18507        -1.26228    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10582148     iterations=     8 aa    -0.359104        -2.26707       -0.986646    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16182944     iterations=    21 aa     -2.43742       -0.743324E-01    0.877821    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97304632     iterations=     9 aa     -2.94087        -1.15314        0.263468E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16182944     iterations=     8 aa     0.384999       -0.798885       -0.515566    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16182944     iterations=    15 aa    -0.742039       -0.953185        -2.53486    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02771503     iterations=     8 aa      1.78778        0.318691        0.659895    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67106430     iterations=    14 aa     -2.32616       -0.333810        0.243658    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00490060     iterations=    11 aa    -0.202317       -0.230597        0.483649    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16182944     iterations=    11 aa      1.02253        0.182753         1.89257    
guidesymopt> BEST orientation guidesym value     -24.30049006     for aa     -1.602933347         2.497259761        -1.504692835     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.6802709     RMS=    0.7589921010E-02
guidesymcheck> mean and sd:         0.0456519588        0.1701128943 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        0.7534547708        0.7534547708       -3.9573007234
      22        0.8046025235        0.8046025235       -2.9925598808
      17        0.8707906790        0.8707906790       -3.5488932778
guidesymcheck> suggest replacing atom       17 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73217 E=     -122.6810364155 steps=   26 RMS= 0.56682E-02                               t=     4342.6
guidesymcheck> suggest replacing atom       54 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73218 E=     -121.4305344371 steps=   78 RMS= 0.64361E-02                               t=     4342.6
guidesymcheck> mean and sd:         0.0465281856        0.1744499463 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.7534547708        1.5580572942       -3.1247662338
      11        0.8046025235        0.8059375244       -2.5487664779
      17        0.9268691915        1.7976598705       -3.5448826361
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73219 E=     -121.9590833205 steps=   45 RMS= 0.75318E-02                               t=     4342.6
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73220 E=     -122.4557678819 steps=   45 RMS= 0.49133E-02                               t=     4342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73221 E=    -121.992514603583     steps=   56 RMS= 0.70986E-02 Markov E=    -122.680270930819     t=     4342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73222 E=    -122.680601139850     steps=   48 RMS= 0.59738E-02 Markov E=    -122.680270930819     t=     4342.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73223 E=    -121.644482228706     steps=  129 RMS= 0.43019E-02 Markov E=    -122.680601139850     t=     4342.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73224 E=    -122.680650311619     steps=   43 RMS= 0.79355E-02 Markov E=    -122.680601139850     t=     4342.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73225 E=    -121.372462909335     steps=   77 RMS= 0.79389E-02 Markov E=    -122.680650311619     t=     4342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73226 E=    -122.680426051774     steps=   80 RMS= 0.70829E-02 Markov E=    -122.680650311619     t=     4342.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73227 E=    -122.095678836379     steps=   64 RMS= 0.42098E-02 Markov E=    -122.680426051774     t=     4343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73228 E=    -122.679738344854     steps=   84 RMS= 0.77858E-02 Markov E=    -122.680426051774     t=     4343.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73229 E=    -121.694549424690     steps=   57 RMS= 0.59104E-02 Markov E=    -122.679738344854     t=     4343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73230 E=    -120.919298597737     steps=   91 RMS= 0.49625E-02 Markov E=    -122.679738344854     t=     4343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73231 E=    -122.680861543264     steps=   63 RMS= 0.60364E-02 Markov E=    -122.679738344854     t=     4343.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73232 E=    -122.680500507463     steps=   58 RMS= 0.65290E-02 Markov E=    -122.680861543264     t=     4343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73233 E=    -122.681049606345     steps=   53 RMS= 0.48511E-02 Markov E=    -122.680500507463     t=     4343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73234 E=    -122.681093399454     steps=   58 RMS= 0.51046E-02 Markov E=    -122.681049606345     t=     4343.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73235 E=    -122.681175968726     steps=   71 RMS= 0.43950E-02 Markov E=    -122.681093399454     t=     4343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73236 E=    -122.680714998978     steps=   47 RMS= 0.59937E-02 Markov E=    -122.681175968726     t=     4343.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73237 E=    -122.404317207782     steps=  113 RMS= 0.64834E-02 Markov E=    -122.680714998978     t=     4343.4
guidesymopt> initial guidesym value for identity orientation=    -20.05296127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.36620583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13462131     iterations=     8 aa    -0.138676       -0.283102         1.01501    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13462131     iterations=    20 aa     0.974717         2.71582        0.255760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99074001     iterations=     9 aa     -1.51324        0.218953       -0.154658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10418381     iterations=     8 aa    -0.208304E-01   -0.550083E-01    0.242746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20408145     iterations=     7 aa     0.629885       -0.618887        0.112476    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10418381     iterations=     8 aa     0.252624E-01   -0.618494E-01     1.74178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99074001     iterations=    15 aa      1.54990       -0.505945       -0.414440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22838867     iterations=    15 aa     -1.06968        0.224114         1.17841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.54446706     iterations=     8 aa      2.09362       -0.942516         1.38010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20408145     iterations=     8 aa     0.409139E-01   -0.951686        -1.28533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62346659     iterations=     7 aa    -0.731574         1.69411         1.22009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20408145     iterations=    19 aa      1.15943         2.31580        -1.13933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22838867     iterations=    15 aa    -0.974262        0.409968        0.833126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19900174     iterations=    16 aa    -0.763767       -0.578546       -0.614171E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20408145     iterations=     8 aa     -2.40990        0.424222E-01    0.831747    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.36620583     iterations=    10 aa     -2.32979        0.434715E-01   -0.861947    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19900174     iterations=    15 aa      1.83940         1.18184       -0.125189    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14160668     iterations=     8 aa     0.170017         1.82893        -2.18317    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.36620583     iterations=    22 aa     -2.10706       -0.727825       -0.495465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15849720     iterations=    13 aa      1.43831       -0.541038         1.72511    
guidesymopt> BEST orientation guidesym value     -24.36620583     for aa     -2.131035827         1.618737320        -1.373128946     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4043172     RMS=    0.6483423246E-02
guidesymcheck> mean and sd:         0.0300440779        0.1051293409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        0.7978652175        0.7978652175       -3.5222038472
guidesymcheck> mean and sd:         0.0318198243        0.1182275174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        0.9115129862        1.7093782038       -3.5222038472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73238 E=    -121.960323188252     steps=   82 RMS= 0.79102E-02 Markov E=    -122.404317207782     t=     4343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73239 E=    -121.042545465788     steps=   55 RMS= 0.72317E-02 Markov E=    -122.404317207782     t=     4343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73240 E=    -121.039538373293     steps=   68 RMS= 0.75890E-02 Markov E=    -122.404317207782     t=     4343.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73241 E=    -121.779482690111     steps=   86 RMS= 0.61939E-02 Markov E=    -122.404317207782     t=     4343.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73242 E=    -122.681143936433     steps=   88 RMS= 0.45565E-02 Markov E=    -122.404317207782     t=     4343.7
guidesymopt> initial guidesym value for identity orientation=    -20.06653170    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.29454958    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08016490     iterations=    10 aa    -0.936617        -1.50118         2.05509    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69209748     iterations=     9 aa    -0.477279        0.159336         1.88946    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -24.29454958     iterations=    28 aa    -0.904684        -2.02545        0.423469    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.29454958     iterations=    15 aa     -1.97357       -0.989095       -0.347088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97343338     iterations=    19 aa     0.682902         1.43189       -0.615789    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16633580     iterations=    10 aa      1.92841       -0.962459        0.462421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03745739     iterations=    13 aa     0.176530        -1.29972       -0.544960E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20029665     iterations=    14 aa     -1.41074       -0.706548        -3.24045    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.29454958     iterations=    10 aa    -0.609318        -2.16416        0.581674    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16633580     iterations=    13 aa    -0.167076        -2.25938       -0.900976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08234493     iterations=     6 aa      1.15335        -2.93864       -0.403316E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.29454958     iterations=    15 aa     0.955425        0.271460       -0.913443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.54839765     iterations=    14 aa      1.63925        0.744957        -1.05697    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17273502     iterations=    16 aa      2.15799        0.515250       -0.493594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08234493     iterations=    11 aa     0.352677E-01   -0.291928E-01     3.05974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16633580     iterations=    13 aa     -1.59212        -2.04028        -1.42354    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17273502     iterations=    16 aa     0.110151         2.34080        0.925091    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20029665     iterations=    10 aa      1.04601        0.341003         2.14651    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.29454958     iterations=    11 aa     -2.35518        0.609273        -1.07740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69343715     iterations=    11 aa     -2.34104        -1.38325        -1.23628    
guidesymopt> BEST orientation guidesym value     -24.29454958     for aa    -0.6093181684        -2.164157088        0.5816736551     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.6811439     RMS=    0.4556496208E-02
guidesymcheck> mean and sd:         0.0449836257        0.1660246575 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      54        0.7309374364        0.7309374364       -3.9574760119
      22        0.7769714799        0.7769714799       -3.0175846880
      17        0.8619536904        0.8619536904       -3.5522593232
guidesymcheck> suggest replacing atom       17 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73243 E=     -122.6808262123 steps=   27 RMS= 0.54632E-02                               t=     4343.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73244 E=     -121.4309704229 steps=   71 RMS= 0.62848E-02                               t=     4343.8
guidesymcheck> mean and sd:         0.0458564386        0.1704062920 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        0.7309374364        1.5079089163       -3.1719039240
      11        0.7769714799        0.7782123446       -2.5586528479
      17        0.9178137122        1.7797674026       -3.5493918224
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73245 E=     -121.9597680024 steps=   46 RMS= 0.58767E-02                               t=     4343.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73246 E=     -122.4555442051 steps=   43 RMS= 0.51850E-02                               t=     4343.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73247 E=    -122.455792743613     steps=   83 RMS= 0.46292E-02 Markov E=    -122.681143936433     t=     4343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73248 E=    -122.680915345622     steps=   56 RMS= 0.63535E-02 Markov E=    -122.681143936433     t=     4343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73249 E=    -122.680801146478     steps=   54 RMS= 0.63234E-02 Markov E=    -122.680915345622     t=     4343.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73250 E=    -122.680575045882     steps=   71 RMS= 0.66440E-02 Markov E=    -122.680801146478     t=     4344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73251 E=    -120.677392712499     steps=  117 RMS= 0.65088E-02 Markov E=    -122.680575045882     t=     4344.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73252 E=    -120.397401284358     steps=  131 RMS= 0.67736E-02 Markov E=    -122.680575045882     t=     4344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73253 E=    -122.046042344247     steps=   54 RMS= 0.79804E-02 Markov E=    -122.680575045882     t=     4344.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73254 E=    -121.832270636264     steps=   78 RMS= 0.74656E-02 Markov E=    -122.680575045882     t=     4344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73255 E=    -122.681105213512     steps=   65 RMS= 0.46889E-02 Markov E=    -122.680575045882     t=     4344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73256 E=    -121.088344555714     steps=   57 RMS= 0.68590E-02 Markov E=    -122.681105213512     t=     4344.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73257 E=    -122.680014078872     steps=   46 RMS= 0.78542E-02 Markov E=    -122.681105213512     t=     4344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73258 E=    -121.445928026152     steps=   74 RMS= 0.79276E-02 Markov E=    -122.680014078872     t=     4344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73259 E=    -122.680415451344     steps=   44 RMS= 0.64509E-02 Markov E=    -122.680014078872     t=     4344.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73260 E=    -121.938780714322     steps=   72 RMS= 0.64209E-02 Markov E=    -122.680415451344     t=     4344.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73261 E=    -122.681132185885     steps=   49 RMS= 0.68520E-02 Markov E=    -122.680415451344     t=     4344.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73262 E=    -122.681173272735     steps=   66 RMS= 0.49774E-02 Markov E=    -122.681132185885     t=     4344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73263 E=    -121.624510403915     steps=   80 RMS= 0.62589E-02 Markov E=    -122.681173272735     t=     4344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73264 E=    -122.680641319838     steps=   53 RMS= 0.68430E-02 Markov E=    -122.681173272735     t=     4344.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73265 E=    -122.680377306392     steps=   46 RMS= 0.69318E-02 Markov E=    -122.680641319838     t=     4344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73266 E=    -120.995780454745     steps=   95 RMS= 0.69938E-02 Markov E=    -122.680377306392     t=     4344.6
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73267 E=    -122.680644944796     steps=   53 RMS= 0.59823E-02 Markov E=    -122.680377306392     t=     4344.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73268 E=    -122.680485902800     steps=   49 RMS= 0.67748E-02 Markov E=    -122.680644944796     t=     4344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73269 E=    -122.681151963346     steps=   55 RMS= 0.51167E-02 Markov E=    -122.680485902800     t=     4344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73270 E=    -120.864394362712     steps=   67 RMS= 0.69531E-02 Markov E=    -122.681151963346     t=     4344.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73271 E=    -122.273102816075     steps=   73 RMS= 0.55763E-02 Markov E=    -122.681151963346     t=     4344.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73272 E=    -120.515850318397     steps=   73 RMS= 0.75589E-02 Markov E=    -122.681151963346     t=     4344.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73273 E=    -121.881970440662     steps=   60 RMS= 0.34489E-02 Markov E=    -122.681151963346     t=     4344.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73274 E=    -121.619914036060     steps=   75 RMS= 0.51233E-02 Markov E=    -122.681151963346     t=     4344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73275 E=    -121.783533636263     steps=  111 RMS= 0.55300E-02 Markov E=    -122.681151963346     t=     4344.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73276 E=    -122.681170590776     steps=   89 RMS= 0.51025E-02 Markov E=    -122.681151963346     t=     4345.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73277 E=    -122.680656477701     steps=   66 RMS= 0.68640E-02 Markov E=    -122.681170590776     t=     4345.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73278 E=    -121.595762218509     steps=   84 RMS= 0.66182E-02 Markov E=    -122.680656477701     t=     4345.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73279 E=    -122.680986233169     steps=   72 RMS= 0.73164E-02 Markov E=    -122.680656477701     t=     4345.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73280 E=    -122.680377511914     steps=   56 RMS= 0.72961E-02 Markov E=    -122.680986233169     t=     4345.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73281 E=    -121.701466401963     steps=   82 RMS= 0.71291E-02 Markov E=    -122.680377511914     t=     4345.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73282 E=    -122.681183083405     steps=   46 RMS= 0.41131E-02 Markov E=    -122.680377511914     t=     4345.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73283 E=    -122.680762283815     steps=   60 RMS= 0.76458E-02 Markov E=    -122.681183083405     t=     4345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73284 E=    -121.037790254153     steps=   86 RMS= 0.71705E-02 Markov E=    -122.680762283815     t=     4345.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73285 E=    -122.680922408300     steps=   90 RMS= 0.57066E-02 Markov E=    -122.680762283815     t=     4345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73286 E=    -120.950393263999     steps=   86 RMS= 0.74642E-02 Markov E=    -122.680922408300     t=     4345.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73287 E=    -121.960040630118     steps=   66 RMS= 0.57132E-02 Markov E=    -122.680922408300     t=     4345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73288 E=    -121.805728895340     steps=   49 RMS= 0.69727E-02 Markov E=    -122.680922408300     t=     4345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73289 E=    -122.680113795866     steps=   61 RMS= 0.76657E-02 Markov E=    -122.680922408300     t=     4345.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73290 E=    -121.474729551269     steps=   75 RMS= 0.62618E-02 Markov E=    -122.680113795866     t=     4345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73291 E=    -120.497218758945     steps=   91 RMS= 0.77878E-02 Markov E=    -122.680113795866     t=     4345.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73292 E=    -122.680493313822     steps=   49 RMS= 0.76646E-02 Markov E=    -122.680113795866     t=     4345.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73293 E=    -122.680201877250     steps=   50 RMS= 0.78173E-02 Markov E=    -122.680493313822     t=     4345.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73294 E=    -121.542691037723     steps=   68 RMS= 0.77691E-02 Markov E=    -122.680201877250     t=     4345.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73295 E=    -122.681303785180     steps=   62 RMS= 0.34876E-02 Markov E=    -122.680201877250     t=     4345.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73296 E=    -122.680937759314     steps=   52 RMS= 0.57376E-02 Markov E=    -122.681303785180     t=     4345.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73297 E=    -122.680529137901     steps=  112 RMS= 0.77995E-02 Markov E=    -122.680937759314     t=     4345.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73298 E=    -122.680237449716     steps=   49 RMS= 0.65365E-02 Markov E=    -122.680529137901     t=     4345.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73299 E=    -121.693491183668     steps=   64 RMS= 0.75686E-02 Markov E=    -122.680237449716     t=     4345.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73300 E=    -121.459081055118     steps=   64 RMS= 0.61018E-02 Markov E=    -122.680237449716     t=     4346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73301 E=    -122.679902866576     steps=  101 RMS= 0.73525E-02 Markov E=    -122.680237449716     t=     4346.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73302 E=    -121.958465839915     steps=   79 RMS= 0.66507E-02 Markov E=    -122.679902866576     t=     4346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73303 E=    -122.681044339262     steps=   49 RMS= 0.55694E-02 Markov E=    -122.679902866576     t=     4346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73304 E=    -122.681139598559     steps=   50 RMS= 0.52270E-02 Markov E=    -122.681044339262     t=     4346.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73305 E=    -121.483820948558     steps=   81 RMS= 0.73170E-02 Markov E=    -122.681139598559     t=     4346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73306 E=    -122.680463266345     steps=   65 RMS= 0.74612E-02 Markov E=    -122.681139598559     t=     4346.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73307 E=    -122.680551881929     steps=   69 RMS= 0.77812E-02 Markov E=    -122.680463266345     t=     4346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73308 E=    -121.422961868492     steps=   56 RMS= 0.66265E-02 Markov E=    -122.680551881929     t=     4346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73309 E=    -122.681177126380     steps=   67 RMS= 0.46388E-02 Markov E=    -122.680551881929     t=     4346.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73310 E=    -122.681142879975     steps=   93 RMS= 0.70917E-02 Markov E=    -122.681177126380     t=     4346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73311 E=    -119.303681028616     steps=   85 RMS= 0.61613E-02 Markov E=    -122.681142879975     t=     4346.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73312 E=    -122.680241917298     steps=   45 RMS= 0.74204E-02 Markov E=    -122.681142879975     t=     4346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73313 E=    -122.680997589893     steps=   44 RMS= 0.51073E-02 Markov E=    -122.680241917298     t=     4346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73314 E=    -120.470060258720     steps=   82 RMS= 0.61732E-02 Markov E=    -122.680997589893     t=     4346.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73315 E=    -122.147872589118     steps=   49 RMS= 0.68829E-02 Markov E=    -122.680997589893     t=     4346.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73316 E=    -121.257781688307     steps=   97 RMS= 0.65120E-02 Markov E=    -122.680997589893     t=     4346.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73317 E=    -122.155833296217     steps=  146 RMS= 0.73823E-02 Markov E=    -122.680997589893     t=     4346.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73318 E=    -122.681120445853     steps=   66 RMS= 0.46567E-02 Markov E=    -122.680997589893     t=     4346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73319 E=    -121.717291561156     steps=   76 RMS= 0.59744E-02 Markov E=    -122.681120445853     t=     4346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73320 E=    -122.680323953648     steps=   59 RMS= 0.66896E-02 Markov E=    -122.681120445853     t=     4346.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73321 E=    -122.680565062008     steps=   50 RMS= 0.72654E-02 Markov E=    -122.680323953648     t=     4346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73322 E=    -120.814542995239     steps=   82 RMS= 0.70152E-02 Markov E=    -122.680565062008     t=     4346.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73323 E=    -122.680237870850     steps=   73 RMS= 0.64194E-02 Markov E=    -122.680565062008     t=     4347.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73324 E=    -120.368717691628     steps=  134 RMS= 0.78228E-02 Markov E=    -122.680237870850     t=     4347.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73325 E=    -122.066394560676     steps=   65 RMS= 0.60300E-02 Markov E=    -122.680237870850     t=     4347.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73326 E=    -122.680618312532     steps=   61 RMS= 0.66694E-02 Markov E=    -122.680237870850     t=     4347.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73327 E=    -122.681110210763     steps=   65 RMS= 0.44490E-02 Markov E=    -122.680618312532     t=     4347.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73328 E=    -122.681203598831     steps=   76 RMS= 0.41876E-02 Markov E=    -122.681110210763     t=     4347.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73329 E=    -121.548275508896     steps=   97 RMS= 0.59565E-02 Markov E=    -122.681203598831     t=     4347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73330 E=    -122.261700227490     steps=   54 RMS= 0.55529E-02 Markov E=    -122.681203598831     t=     4347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73331 E=    -122.680354477583     steps=   51 RMS= 0.62351E-02 Markov E=    -122.681203598831     t=     4347.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73332 E=    -122.111787034359     steps=   53 RMS= 0.63745E-02 Markov E=    -122.680354477583     t=     4347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73333 E=    -122.680004117685     steps=   71 RMS= 0.69080E-02 Markov E=    -122.680354477583     t=     4347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73334 E=    -122.680111544463     steps=   53 RMS= 0.58833E-02 Markov E=    -122.680004117685     t=     4347.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73335 E=    -122.679437481286     steps=   53 RMS= 0.77202E-02 Markov E=    -122.680111544463     t=     4347.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73336 E=    -122.272887542529     steps=  128 RMS= 0.79775E-02 Markov E=    -122.679437481286     t=     4347.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73337 E=    -122.419250294325     steps=   59 RMS= 0.74188E-02 Markov E=    -122.679437481286     t=     4347.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73338 E=    -122.167738056575     steps=   52 RMS= 0.77933E-02 Markov E=    -122.679437481286     t=     4347.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73339 E=    -121.680626482592     steps=   78 RMS= 0.79038E-02 Markov E=    -122.679437481286     t=     4347.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73340 E=    -122.680158011634     steps=   59 RMS= 0.77897E-02 Markov E=    -122.679437481286     t=     4347.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73341 E=    -122.680828559113     steps=   75 RMS= 0.71769E-02 Markov E=    -122.680158011634     t=     4347.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73342 E=    -121.049338296387     steps=   56 RMS= 0.76772E-02 Markov E=    -122.680828559113     t=     4347.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73343 E=    -121.100005413120     steps=   49 RMS= 0.75931E-02 Markov E=    -122.680828559113     t=     4347.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73344 E=    -122.681140642121     steps=   48 RMS= 0.44699E-02 Markov E=    -122.680828559113     t=     4347.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73345 E=    -122.680101900423     steps=   57 RMS= 0.64829E-02 Markov E=    -122.681140642121     t=     4347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73346 E=    -122.680970595452     steps=   72 RMS= 0.56192E-02 Markov E=    -122.680101900423     t=     4347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73347 E=    -122.680102068260     steps=   60 RMS= 0.65255E-02 Markov E=    -122.680970595452     t=     4347.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73348 E=    -122.680913226251     steps=   61 RMS= 0.54567E-02 Markov E=    -122.680102068260     t=     4348.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73349 E=    -121.973053922607     steps=   82 RMS= 0.74776E-02 Markov E=    -122.680913226251     t=     4348.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73350 E=    -122.278283854388     steps=   59 RMS= 0.56228E-02 Markov E=    -122.680913226251     t=     4348.0
guidesymopt> initial guidesym value for identity orientation=    -19.63814690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25739167    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40603016     iterations=    13 aa      1.65203        -2.24164        -1.48838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16750654     iterations=    11 aa    -0.958620        -2.22433        -1.22811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16750654     iterations=     8 aa     -1.05485        0.257936         1.11182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25739167     iterations=    14 aa     -2.34024        -1.48659         1.27412    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96880106     iterations=     5 aa     -1.76000       -0.781985        -1.09221    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40603016     iterations=    11 aa     -1.18617         2.34537         1.38136    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25739167     iterations=    17 aa     0.906440       -0.209849         1.24920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00420559     iterations=    10 aa     -1.62906       -0.649806        -2.23288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02352306     iterations=     9 aa    -0.122367        -1.28302        0.995768    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.62702302     iterations=     9 aa    -0.222867        0.508833        -1.44101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89667179     iterations=     8 aa     0.341064        -2.39330       -0.251528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85372164     iterations=    17 aa     0.368295         1.51856        0.289422E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25739167     iterations=    12 aa     0.617913       -0.609457        0.222016    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.36842571     iterations=    14 aa     0.204589        -2.36006        0.947462    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72921436     iterations=    12 aa     -2.24733         1.18121         1.41970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99731125     iterations=    17 aa     -1.38531       -0.673422E-01    0.544430    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82764018     iterations=    12 aa      1.01693        0.616561        0.349629    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96880106     iterations=    10 aa     -1.64426        0.882479         2.29449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02352306     iterations=    10 aa     -1.18015       -0.484014       -0.887404    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89667179     iterations=    14 aa     -1.21124        -2.27102       -0.783406    
guidesymopt> BEST orientation guidesym value     -23.36842571     for aa     0.2045893321        -2.360063805        0.9474620619     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2782839     RMS=    0.5622768052E-02
guidesymcheck> mean and sd:         0.1165277566        0.2673296625 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.0653095093        1.0653095093       -3.1189101362
      51        1.3928457785        1.3928457785       -3.2720978596
guidesymcheck> suggest replacing atom       51 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73351 E=     -122.2729573560 steps=   73 RMS= 0.70881E-02                               t=     4348.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73352 E=     -122.2782033219 steps=   29 RMS= 0.78318E-02                               t=     4348.1
guidesymcheck> mean and sd:         0.1119202157        0.2492939215 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        0.9615681560        2.0268776653       -3.1251008336
      12        1.2432560297        1.3475836697       -3.2059133308
guidesymcheck> suggest replacing atom       12 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73353 E=     -121.4579986786 steps=   51 RMS= 0.65923E-02                               t=     4348.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73354 E=     -122.2774336759 steps=   26 RMS= 0.68386E-02                               t=     4348.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73355 E=    -121.200578697683     steps=   75 RMS= 0.67856E-02 Markov E=    -122.278283854388     t=     4348.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73356 E=    -122.276987511991     steps=   83 RMS= 0.63846E-02 Markov E=    -122.278283854388     t=     4348.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73357 E=    -122.288092024914     steps=   66 RMS= 0.66237E-02 Markov E=    -122.276987511991     t=     4348.3
guidesymopt> initial guidesym value for identity orientation=    -19.68351867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30758978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27447522     iterations=    12 aa     -1.79747         1.41635        0.243399    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46210814     iterations=    12 aa    -0.917725         1.13350        -2.75167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69592805     iterations=    12 aa     -1.28578       -0.291647        -1.94150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30758978     iterations=    13 aa    -0.952369        0.467877        0.759331    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27447522     iterations=    14 aa     0.348298E-01     2.38087       -0.695980    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.46210814     iterations=     8 aa      1.02629         1.95439        0.479284    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46210814     iterations=    13 aa      1.52180         1.54791        0.147722    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.57503461     iterations=    11 aa      2.61996        0.575307        0.385047    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27447522     iterations=     6 aa      1.03614        0.784616         2.81453    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.34298263     iterations=    12 aa    -0.392972         1.10826         2.06816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.57503461     iterations=     9 aa    -0.523655       -0.218950         1.47329    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30758978     iterations=    29 aa     0.595120         1.14275        -2.09484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27447522     iterations=    13 aa     -1.56976         1.65124        0.936416E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92002644     iterations=     8 aa      1.73267       -0.277979        -2.14827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27447522     iterations=     9 aa     0.848108       -0.319139         1.00905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46210814     iterations=    14 aa     0.381094         2.26104        0.818177    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.34298263     iterations=    10 aa      1.09803       -0.416097        -2.06179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30758978     iterations=    17 aa    -0.928195        0.503211        0.686755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46210814     iterations=    12 aa     0.651723         2.15654        0.686089    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86382487     iterations=     8 aa     0.375998         1.60797       -0.451128    
guidesymopt> BEST orientation guidesym value     -23.34298263     for aa      1.098030617       -0.4160967062        -2.061789630     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.2880920     RMS=    0.6623738062E-02
guidesymcheck> mean and sd:         0.1118373466        0.2442302292 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        0.9107318138        0.9107318138       -2.4227739409
      56        1.3094791892        1.3094791892       -3.6654211908
guidesymcheck> suggest replacing atom       56 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73358 E=     -121.8986352377 steps=   76 RMS= 0.71691E-02                               t=     4348.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73359 E=     -122.1330042261 steps=  100 RMS= 0.73277E-02                               t=     4348.5
guidesymcheck> mean and sd:         0.1165956336        0.2585415093 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.8963508710        1.5850067584       -3.6238474679
      54        0.9107318138        0.9205717643       -3.6607409313
      60        1.3610462206        1.3995455864       -3.5329499958
guidesymcheck> suggest replacing atom       60 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73360 E=     -121.6921114683 steps=   74 RMS= 0.55637E-02                               t=     4348.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73361 E=     -122.2775241189 steps=   36 RMS= 0.67408E-02                               t=     4348.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73362 E=    -122.188273887435     steps=   83 RMS= 0.70721E-02 Markov E=    -122.288092024914     t=     4348.6
guidesymopt> initial guidesym value for identity orientation=    -19.79743311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.99523592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99420163     iterations=    13 aa      1.07842       -0.891730         1.15544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37986367     iterations=    13 aa     -2.46712       -0.117599        0.938693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52484442     iterations=    17 aa     0.734395         2.09775        0.659484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92867528     iterations=    13 aa     0.164551       -0.446686E-03    -2.41877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52484442     iterations=    11 aa    -0.418597       -0.946585        0.909459    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37986367     iterations=    13 aa     -2.45595       -0.393914E-01    0.911872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92867528     iterations=     8 aa      3.12316        0.733570        0.169453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50474801     iterations=    12 aa    -0.440433E-01     1.07098        -1.13511    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87625199     iterations=     8 aa     -1.82925       -0.697358        -1.18541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92867528     iterations=     8 aa    -0.141493        0.997815E-01     2.63270    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02304016     iterations=    13 aa      2.50116         1.06623       -0.950568E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50474801     iterations=    15 aa     0.555997E-01    -2.22722       -0.734456    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.99523592     iterations=    17 aa    -0.146177         1.09338         1.69628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86904094     iterations=    15 aa      1.68208         1.48701        -2.04170    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50474801     iterations=    12 aa    -0.242973        -2.25917       -0.874972    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28535576     iterations=    10 aa      2.33930       -0.213904       -0.507838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52484442     iterations=    20 aa     -1.09004        0.155694        -1.45107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92867528     iterations=    13 aa     0.977665E-01    0.887403E-01   -0.942026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50474801     iterations=    10 aa     -1.43627        -2.07698        -1.33101    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15720737     iterations=    10 aa    -0.495150E-01     1.66701        -1.94238    
guidesymopt> BEST orientation guidesym value     -22.99523592     for aa      1.076456098       -0.7726759595        -2.504055160     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1882739     RMS=    0.7072069544E-02
guidesymcheck> mean and sd:         0.1519191332        0.2768039359 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.2670739468        1.2670739468       -3.7196612119
       8        1.2774762314        1.2774762314       -2.7317702469
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73363 E=     -121.7763718507 steps=   46 RMS= 0.77043E-02                               t=     4348.6
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73364 E=     -122.1889859968 steps=   55 RMS= 0.70807E-02                               t=     4348.7
guidesymcheck> mean and sd:         0.1527346067        0.2751163658 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.4410115723        2.7080855191       -3.7264509902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73365 E=    -121.548372634680     steps=   86 RMS= 0.73161E-02 Markov E=    -122.188273887435     t=     4348.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73366 E=    -121.395798562913     steps=  100 RMS= 0.71626E-02 Markov E=    -122.188273887435     t=     4348.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73367 E=    -120.519943629330     steps=   70 RMS= 0.74645E-02 Markov E=    -122.188273887435     t=     4348.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73368 E=    -121.157944862812     steps=   98 RMS= 0.64245E-02 Markov E=    -122.188273887435     t=     4348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73369 E=    -122.189171940782     steps=   54 RMS= 0.54143E-02 Markov E=    -122.188273887435     t=     4348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73370 E=    -122.189390626153     steps=   55 RMS= 0.74658E-02 Markov E=    -122.189171940782     t=     4348.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73371 E=    -120.987228285256     steps=   92 RMS= 0.78389E-02 Markov E=    -122.189390626153     t=     4349.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73372 E=    -122.277092512796     steps=   57 RMS= 0.72175E-02 Markov E=    -122.189390626153     t=     4349.0
guidesymopt> initial guidesym value for identity orientation=    -19.63661644    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27072340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07145204     iterations=     9 aa     -1.20128         1.64173        -1.12569    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.37455505     iterations=    10 aa      1.09563       -0.514438        -2.19353    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27072340     iterations=    12 aa     0.367714       -0.786754       -0.451358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79072520     iterations=    10 aa      1.73461         1.18485         2.23423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65110288     iterations=     9 aa      1.08311         2.86857        0.790915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41644632     iterations=    11 aa      1.63730         1.41223        0.769553E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41644632     iterations=    16 aa     0.562018        -1.20393         2.43599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79072520     iterations=    10 aa     -1.53527        0.700840        0.748446    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.37455505     iterations=    16 aa    -0.528833        -2.19739        0.622598    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80894549     iterations=    12 aa      3.06371        0.931644        0.342661    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95710237     iterations=     9 aa    -0.388567E-01     2.97367        0.314599    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41644632     iterations=    13 aa      1.44089         1.62287        0.229796    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.37455505     iterations=    12 aa      1.06583       -0.796645E-01    -1.55013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07145204     iterations=     7 aa      1.17073        0.676865         1.06142    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41644632     iterations=    12 aa     -1.05061        0.196497E-01    -1.21300    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.37455505     iterations=    22 aa    -0.650288         1.09848         2.40222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79072520     iterations=     9 aa     -1.61302        -1.35217        -2.23912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27072340     iterations=    11 aa      1.00432        0.914655         2.95453    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95710237     iterations=     9 aa     0.442497E-01   -0.313242         2.13463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67685761     iterations=    15 aa     0.651391E-01   -0.321215        -1.85307    
guidesymopt> BEST orientation guidesym value     -23.37455505     for aa    -0.6502878543         1.098484132         2.402222074     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2770925     RMS=    0.7217503100E-02
guidesymcheck> mean and sd:         0.1125077433        0.2533285746 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        0.9664966487        0.9664966487       -3.1252072084
      12        1.2612513698        1.2612513698       -3.2370945567
guidesymcheck> suggest replacing atom       12 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73373 E=     -121.8801901231 steps=   75 RMS= 0.62160E-02                               t=     4349.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73374 E=     -122.2779065562 steps=   26 RMS= 0.72590E-02                               t=     4349.1
guidesymcheck> mean and sd:         0.1173889979        0.2727856170 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.0899542806        2.0564509293       -3.1215581066
      51        1.4221705595        1.5136355106       -3.2731048031
guidesymcheck> suggest replacing atom       51 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73375 E=     -122.2730858615 steps=   73 RMS= 0.69006E-02                               t=     4349.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73376 E=     -122.2783620437 steps=   29 RMS= 0.65880E-02                               t=     4349.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73377 E=    -122.681069946912     steps=   65 RMS= 0.56352E-02 Markov E=    -122.277092512796     t=     4349.2
guidesymopt> initial guidesym value for identity orientation=    -19.61879152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14005666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.86190855     iterations=    13 aa     0.429448        0.873774        0.629317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03261836     iterations=    16 aa    -0.974209        0.433910        0.768357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22399818     iterations=    14 aa    -0.167170        -1.07114         1.42463    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22399818     iterations=    14 aa    -0.957356       -0.294787       -0.615129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84779731     iterations=     7 aa    -0.337126        0.185319        -2.33176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88418524     iterations=    13 aa     0.950322        -2.23051        0.620852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22399818     iterations=    14 aa     0.949158        -1.18626         2.83134    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.86190855     iterations=    21 aa      1.10051       -0.377535        -2.00453    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.86190855     iterations=    12 aa      2.07226        -1.92767         1.46447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98515187     iterations=    15 aa     -1.69111        0.852576       -0.513337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90228262     iterations=     6 aa    -0.928920        -1.46922         2.07698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14005666     iterations=    13 aa    -0.966209         2.10898       -0.354601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03261836     iterations=    11 aa      1.35838        0.958934        -2.89479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84779731     iterations=    11 aa    -0.300722        0.353915        -3.04702    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22399818     iterations=     7 aa      1.07133         1.92038        0.489051    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67848531     iterations=     8 aa     0.453929        -1.00976        -2.51038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14005666     iterations=    15 aa     -2.30913        -1.41165         1.19031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03261836     iterations=    23 aa    -0.886919        -2.22972        -1.22459    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91445978     iterations=    10 aa     -1.23970         1.95971         1.71558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14005666     iterations=    11 aa      1.18405         2.36260        -1.12793    
guidesymopt> BEST orientation guidesym value     -23.86190855     for aa     0.4294480690        0.8737737169        0.6293173394     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.6810699     RMS=    0.5635161096E-02
guidesymcheck> mean and sd:         0.0857567463        0.2796544322 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      17        0.9486006742        0.9486006742       -3.5508455427
      49        1.0228991100        1.0228991100       -3.1202714040
      12        1.5404235596        1.5404235596       -3.3360803891
guidesymcheck> suggest replacing atom       12 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73378 E=     -121.8864628896 steps=   80 RMS= 0.65381E-02                               t=     4349.3
guidesymcheck> suggest replacing atom       17 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73379 E=     -122.1618843928 steps=   86 RMS= 0.67829E-02                               t=     4349.3
guidesymcheck> mean and sd:         0.0883942337        0.2886396041 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        1.0055508952        1.9541515693       -1.9033542295
      49        1.1303891651        2.1532882751       -3.2247554916
      51        1.5447824774        1.5546288394       -3.1554574160
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73380 E=     -122.6791073128 steps=   69 RMS= 0.78509E-02                               t=     4349.4
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73381 E=     -122.6802050193 steps=   94 RMS= 0.61696E-02                               t=     4349.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73382 E=    -122.147733750209     steps=   69 RMS= 0.78630E-02 Markov E=    -122.681069946912     t=     4349.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73383 E=    -122.370317135520     steps=   76 RMS= 0.78316E-02 Markov E=    -122.681069946912     t=     4349.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73384 E=    -122.111208041171     steps=   44 RMS= 0.76195E-02 Markov E=    -122.681069946912     t=     4349.5
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73385 E=    -121.639220376335     steps=   51 RMS= 0.65859E-02 Markov E=    -122.681069946912     t=     4349.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73386 E=    -122.679684029152     steps=   54 RMS= 0.60784E-02 Markov E=    -122.681069946912     t=     4349.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73387 E=    -122.070786711643     steps=  113 RMS= 0.78040E-02 Markov E=    -122.679684029152     t=     4349.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73388 E=    -122.681008369609     steps=   57 RMS= 0.53482E-02 Markov E=    -122.679684029152     t=     4349.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73389 E=    -122.168225911698     steps=   78 RMS= 0.79929E-02 Markov E=    -122.681008369609     t=     4349.7
guidesymopt> initial guidesym value for identity orientation=    -19.71755317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21305583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66973311     iterations=    11 aa      1.25900        0.645991       -0.460757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75143122     iterations=     7 aa    -0.466730        0.787571E-01    -1.20907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71872357     iterations=    14 aa    -0.502451        -1.90286       -0.585572    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.79135973     iterations=     9 aa    -0.191465        -2.28457        0.773824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.85800656     iterations=     9 aa      2.91991       -0.352917        0.472815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89934301     iterations=    19 aa      1.58317       -0.675574        0.635477    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75904017     iterations=    10 aa      2.03252       -0.577391         2.19842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11646118     iterations=     9 aa     -1.23645        0.346261        0.814967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21305583     iterations=    13 aa     -2.31848        -1.45379         1.33263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74590677     iterations=     8 aa     0.734953         1.38249         1.70936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65894445     iterations=    14 aa    -0.329316         1.34581        0.165213    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.79135973     iterations=    12 aa    -0.453816         1.11406         2.12404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85800656     iterations=    12 aa     -1.48707        -2.47803       -0.407375    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.79135973     iterations=    15 aa    -0.732917        -2.10109        0.506287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01820497     iterations=    11 aa     -1.18921       -0.727138         2.59460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72044177     iterations=    13 aa    -0.814534       -0.932991       -0.863409E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74119785     iterations=    16 aa    -0.961975E-01    0.117696        -2.25846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.74590677     iterations=     8 aa      1.09293       -0.961830        -1.28303    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77901859     iterations=    13 aa     0.166249        -2.23909         2.34828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21305583     iterations=    15 aa     0.318816       -0.869436       -0.594320    
guidesymopt> BEST orientation guidesym value     -22.79135973     for aa    -0.7329172206        -2.101088665        0.5062872136     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1682259     RMS=    0.7992948640E-02
guidesymcheck> mean and sd:         0.2040302149        0.3748727110 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.6929913225        1.6929913225       -3.2855738504
guidesymcheck> mean and sd:         0.2095336668        0.3942972544 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.4211787358        2.6084275018       -2.7943740603
      51        1.8637033187        2.1601921042       -3.0352170131
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73390 E=     -121.3602742879 steps=   52 RMS= 0.59880E-02                               t=     4349.8
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73391 E=     -121.6092197862 steps=   55 RMS= 0.77947E-02                               t=     4349.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73392 E=    -122.116284987737     steps=   63 RMS= 0.62368E-02 Markov E=    -122.168225911698     t=     4349.8
guidesymopt> initial guidesym value for identity orientation=    -19.71964092    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21412481    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.16986413     iterations=    15 aa    -0.712012        -2.11523        0.522717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10721212     iterations=    13 aa      1.37439        -1.70897       -0.222497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34924601     iterations=    13 aa     -1.33257         2.30480         1.36947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34924601     iterations=    10 aa     -1.75924         2.15935         1.45135    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93935285     iterations=     6 aa    -0.307638        0.222726         1.24644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34924601     iterations=    14 aa    -0.430768         2.40852         1.11419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93935285     iterations=    23 aa     0.135869        -2.79239       -0.131633    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21412481     iterations=    12 aa     -2.76215        -1.17021        -1.59050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41714362     iterations=    12 aa     0.986443        0.785921         2.68467    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34924601     iterations=    12 aa      2.09007        0.715932       -0.399689    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85698823     iterations=     6 aa     0.694975       -0.238056        -2.50621    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.16986413     iterations=    14 aa    -0.379135        -2.23948        0.690352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41714362     iterations=    11 aa     -1.16691         1.95720       -0.244941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86856496     iterations=    25 aa    -0.365208E-01     1.62164        0.311275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92751711     iterations=     9 aa     -2.07954        -1.40957        0.946207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89711985     iterations=     8 aa     -1.51637        0.172494       -0.124591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02477642     iterations=    11 aa      1.87085         1.43264         1.73447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21412481     iterations=    20 aa     0.874774         1.04297        -2.42471    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.16986413     iterations=    13 aa    -0.239582        -2.27799        0.755605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85882790     iterations=    13 aa      2.36524         1.35652       -0.719407E-02
guidesymopt> BEST orientation guidesym value     -23.16986413     for aa    -0.3791347308        -2.239483072        0.6903524458     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1162850     RMS=    0.6236841847E-02
guidesymcheck> mean and sd:         0.1411263639        0.2901094431 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.0506365072        1.0506365072       -3.6406441255
      60        1.1711343847        1.1711343847       -3.6566127031
      55        1.2706857923        1.2706857923       -3.7180302933
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73393 E=     -121.4768030716 steps=   62 RMS= 0.79559E-02                               t=     4349.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73394 E=     -121.4582263075 steps=  112 RMS= 0.74225E-02                               t=     4350.0
guidesymcheck> mean and sd:         0.1427952273        0.2938246386 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        1.0897864755        1.1281645166       -3.8410832934
      55        1.0906789467        2.3613647390       -3.7238650999
      35        1.2658358020        1.8981998435       -3.8294930689
guidesymcheck> suggest replacing atom       35 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73395 E=     -122.1177239942 steps=   61 RMS= 0.55213E-02                               t=     4350.0
guidesymcheck> suggest replacing atom       56 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73396 E=     -121.5210370038 steps=   93 RMS= 0.61419E-02                               t=     4350.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73397 E=    -121.521271578328     steps=  112 RMS= 0.45589E-02 Markov E=    -122.116284987737     t=     4350.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73398 E=    -122.115444565134     steps=   88 RMS= 0.72934E-02 Markov E=    -122.116284987737     t=     4350.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73399 E=    -122.119066262057     steps=   67 RMS= 0.41685E-02 Markov E=    -122.115444565134     t=     4350.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73400 E=    -120.974243536877     steps=   66 RMS= 0.57908E-02 Markov E=    -122.119066262057     t=     4350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73401 E=    -121.140351022705     steps=   60 RMS= 0.61986E-02 Markov E=    -122.119066262057     t=     4350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73402 E=    -122.118292566365     steps=   65 RMS= 0.58373E-02 Markov E=    -122.119066262057     t=     4350.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73403 E=    -121.686156720191     steps=   88 RMS= 0.60997E-02 Markov E=    -122.118292566365     t=     4350.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73404 E=    -121.246083804964     steps=   79 RMS= 0.69772E-02 Markov E=    -122.118292566365     t=     4350.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73405 E=    -121.178694399169     steps=   56 RMS= 0.74612E-02 Markov E=    -122.118292566365     t=     4350.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73406 E=    -122.117723975746     steps=   91 RMS= 0.78434E-02 Markov E=    -122.118292566365     t=     4350.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73407 E=    -122.118348831922     steps=   83 RMS= 0.61516E-02 Markov E=    -122.117723975746     t=     4350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73408 E=    -122.118996509792     steps=   77 RMS= 0.52621E-02 Markov E=    -122.118348831922     t=     4350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73409 E=    -121.988137330172     steps=   59 RMS= 0.76200E-02 Markov E=    -122.118996509792     t=     4350.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73410 E=    -122.039507823786     steps=   72 RMS= 0.70185E-02 Markov E=    -122.118996509792     t=     4350.7
guidesymopt> initial guidesym value for identity orientation=    -19.74612023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31326709    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.17260638     iterations=    16 aa     -1.88972        -1.12097       -0.281408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31059675     iterations=    20 aa      2.11068       -0.721833        0.649566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92371884     iterations=    10 aa      1.30759       -0.603119E-01    0.944438E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31059675     iterations=    14 aa     -1.12987        -2.19399        -1.20717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31059675     iterations=    13 aa    -0.652406        0.740080        0.990310E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.17260638     iterations=    12 aa     0.799339        0.538673       -0.353031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31326709     iterations=     8 aa     -1.66423         1.52649        0.933226E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02337816     iterations=     9 aa     -1.43177       -0.340934        0.730105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02337816     iterations=     6 aa      1.60844        0.864175         1.02793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97338849     iterations=    18 aa      2.70994       -0.755938       -0.455801    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.17260638     iterations=    15 aa    -0.726707        -2.10830        0.508582    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.17260638     iterations=    12 aa    -0.184097        -2.29024        0.774663    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28704702     iterations=    17 aa     -1.00667       -0.114704        -1.02450    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.17260638     iterations=    19 aa      1.08427       -0.131066        -1.65271    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89540199     iterations=    15 aa      2.95631       -0.355108        0.445432    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28704702     iterations=    11 aa      1.58413         1.49540        0.969973E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83991703     iterations=     9 aa      2.09986        -1.53852         1.04557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14701190     iterations=    15 aa     -3.32369       -0.736700        -1.33230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92371884     iterations=    13 aa      1.20922       -0.551378       -0.555626    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.17260638     iterations=    15 aa    -0.429493         1.10956         2.09534    
guidesymopt> BEST orientation guidesym value     -23.17260638     for aa     0.7993392003        0.5386732642       -0.3530306848     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0395078     RMS=    0.7018484339E-02
guidesymcheck> mean and sd:         0.1245161842        0.2467846224 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      56        0.9186583723        0.9186583723       -3.7524621564
      12        0.9461321293        0.9461321293       -3.4435428508
      55        1.0700639111        1.0700639111       -3.6279293464
guidesymcheck> suggest replacing atom       55 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73411 E=     -122.0408025477 steps=   34 RMS= 0.49099E-02                               t=     4350.7
guidesymcheck> suggest replacing atom       56 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73412 E=     -121.0244851219 steps=  154 RMS= 0.44984E-02                               t=     4350.8
guidesymcheck> mean and sd:         0.1362290327        0.2867850943 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      12        1.1456416475        2.0917737768       -3.3364777157
      60        1.1689468699        1.2068595384       -1.7426957038
      55        1.2972261853        2.3672900964       -3.6707460012
guidesymcheck> suggest replacing atom       55 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73413 E=     -121.1899911122 steps=   55 RMS= 0.72462E-02                               t=     4350.9
guidesymcheck> suggest replacing atom       12 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73414 E=     -122.4554085897 steps=   88 RMS= 0.63134E-02                               t=     4350.9
guidesymcheck> new minimum improves the energy from     -122.0395078     to     -122.4554086    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73415 E=    -121.159142638151     steps=   86 RMS= 0.56939E-02 Markov E=    -122.455408589723     t=     4351.0
guidesymopt> initial guidesym value for identity orientation=    -19.76889916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48636281    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48636281     iterations=    16 aa    -0.110235         1.09826        -1.12931    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.59985169     iterations=    13 aa    -0.360977        0.517560        -1.22926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99453067     iterations=    12 aa     -3.00379       -0.729420        -1.16505    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15429951     iterations=    12 aa      1.37299       -0.637787         1.57246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58615538     iterations=     8 aa    -0.106412        -1.20790       -0.932886E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49554548     iterations=    11 aa      1.72867         2.14468        -1.24395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48944911     iterations=    11 aa      1.89855         1.10092       -0.164259    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.49554548     iterations=    15 aa     0.993183        0.676932         2.60440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91028653     iterations=     7 aa     0.297010        0.187319        -2.26958    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.49554548     iterations=    15 aa      1.14065         2.35113        -1.11147    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07982347     iterations=    16 aa      1.47539         2.42755        0.170801    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.79159445     iterations=    16 aa     0.890709        -1.41678        -3.12256    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.79159445     iterations=    17 aa     0.865471        0.452748       -0.563378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96412033     iterations=    11 aa     -1.24373       -0.328878        -1.09293    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.79159445     iterations=    17 aa    -0.395827         1.11238         2.03966    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96412033     iterations=     9 aa      1.92955        0.575724       -0.785443    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48944911     iterations=    17 aa      2.08427        0.746816       -0.366686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80146876     iterations=    10 aa     0.666814        -1.71226        0.335414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99453067     iterations=     8 aa     0.587760        0.710968        -2.18199    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.79159445     iterations=    18 aa     0.751656        0.604204       -0.204327    
guidesymopt> BEST orientation guidesym value     -23.79159445     for aa     0.7516562836        0.6042043122       -0.2043270883     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.4554086     RMS=    0.5693933137E-02
guidesymcheck> mean and sd:         0.0793591217        0.2415346937 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      56        1.0552779683        1.0552779683       -3.7674116935
      12        1.1347420373        1.1347420373       -3.5213899266
      55        1.1957315057        1.1957315057       -3.5813079735
guidesymcheck> suggest replacing atom       55 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73416 E=     -122.4556144226 steps=   24 RMS= 0.51351E-02                               t=     4351.0
guidesymcheck> suggest replacing atom       56 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73417 E=     -121.7688584713 steps=   83 RMS= 0.55266E-02                               t=     4351.1
guidesymcheck> mean and sd:         0.0926466535        0.3166248210 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.1262826411        1.1542613920       -3.1249930228
      12        2.0819663259        3.2167083632       -3.6636841511
guidesymcheck> suggest replacing atom       12 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73418 E=     -122.5202195075 steps=   87 RMS= 0.42425E-02                               t=     4351.1
guidesymcheck> suggest replacing atom       60 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73419 E=     -122.4554242014 steps=   59 RMS= 0.56622E-02                               t=     4351.1
guidesymcheck> new minimum improves the energy from     -122.4554086     to     -122.5202195    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73420 E=    -122.519319625715     steps=   97 RMS= 0.71275E-02 Markov E=    -122.520219507458     t=     4351.2
guidesymopt> initial guidesym value for identity orientation=    -19.62070732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.29599540    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98264458     iterations=     7 aa    -0.324099        0.350799        -2.94317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91007615     iterations=     7 aa      1.34571         1.08968       -0.937488    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27959115     iterations=     6 aa    -0.984934       -0.175063       -0.886793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24565277     iterations=    14 aa    -0.915151         2.12426       -0.349762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24565277     iterations=    18 aa     0.904280       -0.147317         1.24077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93316414     iterations=     8 aa      1.65097         1.30634        -1.46734    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24565277     iterations=    11 aa     0.963649        0.418295E-01     1.61881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24565277     iterations=    10 aa     -2.34717        0.407247        0.658592    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88890841     iterations=    16 aa     -1.63380         3.00630       -0.115415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80948759     iterations=    11 aa      1.88768       -0.826944         1.75939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83920933     iterations=    20 aa    -0.788225        0.400976         1.33265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.51879100     iterations=     5 aa     -1.95660         1.74871        0.994163    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.29599540     iterations=    12 aa     0.295768        0.944569        0.889019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27959115     iterations=    11 aa    -0.373482       -0.936804        0.978943    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83018236     iterations=    11 aa     -2.22506        0.518006        0.167669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56065920     iterations=     9 aa      1.43560         1.56738       -0.689382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91007615     iterations=     8 aa     0.855399        -1.40463         1.28815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27959115     iterations=     7 aa     0.279048        -1.16060         2.07985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98264458     iterations=    11 aa      2.00517         1.98650        0.527784E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26788098     iterations=    14 aa      2.28480         1.04224         1.38862    
guidesymopt> BEST orientation guidesym value     -24.29599540     for aa      1.244572543        -2.264865471         1.283085256     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.5193196     RMS=    0.7127512955E-02
guidesymcheck> mean and sd:         0.0276155685        0.1854371210 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4983148661        1.4983148661       -1.9951769814
guidesymcheck> mean and sd:         0.0259723821        0.1724058111 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3931509400        2.8914658061       -1.9951769814
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73421 E=    -122.519825852043     steps=   54 RMS= 0.69500E-02 Markov E=    -122.519319625715     t=     4351.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73422 E=    -122.519653240487     steps=   64 RMS= 0.74244E-02 Markov E=    -122.519825852043     t=     4351.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73423 E=    -120.679457674146     steps=  110 RMS= 0.72831E-02 Markov E=    -122.519653240487     t=     4351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73424 E=    -122.519610815836     steps=   48 RMS= 0.67787E-02 Markov E=    -122.519653240487     t=     4351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73425 E=    -121.500832005792     steps=   67 RMS= 0.62666E-02 Markov E=    -122.519610815836     t=     4351.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73426 E=    -121.064159404084     steps=   71 RMS= 0.78550E-02 Markov E=    -122.519610815836     t=     4351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73427 E=    -120.768359430405     steps=   69 RMS= 0.66953E-02 Markov E=    -122.519610815836     t=     4351.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73428 E=    -121.424148655920     steps=   70 RMS= 0.55513E-02 Markov E=    -122.519610815836     t=     4351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73429 E=    -122.520006786924     steps=   55 RMS= 0.61744E-02 Markov E=    -122.519610815836     t=     4351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73430 E=    -121.718452814446     steps=   70 RMS= 0.57892E-02 Markov E=    -122.520006786924     t=     4351.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73431 E=    -122.070846018656     steps=   74 RMS= 0.64075E-02 Markov E=    -122.520006786924     t=     4351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73432 E=    -120.550395781447     steps=  110 RMS= 0.44594E-02 Markov E=    -122.520006786924     t=     4351.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.5545329        -122.5204395    
 Qu      73433 E=    -122.554532917703     steps=  105 RMS= 0.56982E-02 Markov E=    -122.520006786924     t=     4351.8
guidesymopt> initial guidesym value for identity orientation=    -19.69495151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27127614    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27127614     iterations=    15 aa      1.43357         1.65633        0.217910    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77220447     iterations=     8 aa      2.48463        -1.77506        0.673726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.64996838     iterations=    12 aa     0.850999        -1.25998       -0.102973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89498509     iterations=     8 aa     -2.26837        -1.96478       -0.397874    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27127614     iterations=     8 aa     -1.05383        0.156094        -1.48608    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.90271488     iterations=    12 aa     0.265683        0.952453        0.951338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.62725781     iterations=    12 aa     0.190886         1.99463         1.67507    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.90271488     iterations=    18 aa     0.960072        0.246608       -0.978318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67946396     iterations=    10 aa      1.47104        0.413236         1.30714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89498509     iterations=     9 aa    -0.297342        0.131110         1.69188    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25205769     iterations=    10 aa      2.25571       -0.211149        0.897045    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28029579     iterations=    12 aa     0.438198         2.41945       -0.893527    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.90271488     iterations=    20 aa      1.01179        -2.32299         1.21134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25205769     iterations=    14 aa     -1.58133        -2.02823        -1.40570    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60063637     iterations=     8 aa     -1.03090       -0.630938        -1.47509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77220447     iterations=    10 aa      2.10388        -2.11874        0.645707    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.90271488     iterations=    11 aa     0.663817        0.677064        0.236774E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.90271488     iterations=     9 aa     0.924696        0.320518       -0.827560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67946396     iterations=    24 aa     -1.35824         1.11018       -0.236085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27127614     iterations=    14 aa      1.13445        -1.09323         2.99933    
guidesymopt> BEST orientation guidesym value     -23.90271488     for aa     0.2656825031        0.9524533069        0.9513383635     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.5545329     RMS=    0.5698182013E-02
guidesymcheck> mean and sd:         0.0705049247        0.2582827454 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      17        1.0423883369        1.0423883369       -3.2751450379
      36        1.1808654923        1.1808654923       -2.1415494982
      51        1.4320075793        1.4320075793       -3.0464386961
guidesymcheck> suggest replacing atom       51 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73434 E=     -121.6222148233 steps=   47 RMS= 0.39479E-02                               t=     4351.8
guidesymcheck> suggest replacing atom       17 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73435 E=     -122.5194258805 steps=   46 RMS= 0.78279E-02                               t=     4351.9
guidesymcheck> mean and sd:         0.0765198587        0.2929341876 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.4457400424        2.6266055346       -2.0074279944
      49        1.7184688916        1.8654507507       -3.4033128386
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73436 E=     -121.6962902458 steps=   44 RMS= 0.64735E-02                               t=     4351.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73437 E=     -122.4001339459 steps=   73 RMS= 0.69287E-02                               t=     4351.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73438 E=    -120.498996850028     steps=  114 RMS= 0.69763E-02 Markov E=    -122.554532917703     t=     4352.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73439 E=    -120.241538030838     steps=  108 RMS= 0.51340E-02 Markov E=    -122.554532917703     t=     4352.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73440 E=    -122.520190288038     steps=   59 RMS= 0.49215E-02 Markov E=    -122.554532917703     t=     4352.1
guidesymopt> initial guidesym value for identity orientation=    -19.61691669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.28882362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28416382     iterations=    12 aa     0.991526         1.99076        0.508637    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27041560     iterations=    11 aa     -1.24277       -0.648933         2.37625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24717669     iterations=     8 aa     -1.84947         1.36169        0.198437    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.59448187     iterations=     7 aa     -1.19791         1.28397        -1.74070    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24717669     iterations=    19 aa      1.21312         2.33312        -1.12374    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.28882362     iterations=    14 aa    -0.774831E-01     1.07042         1.57127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82202867     iterations=     7 aa     0.999418        -1.36480         2.25943    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96537937     iterations=     9 aa      1.77794        0.991024E-01    0.438743    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80884854     iterations=    12 aa    -0.827001         1.31878         1.04357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88755938     iterations=     7 aa      1.38321        -2.50156        0.990301E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28416382     iterations=    16 aa    -0.183125        -1.03513         1.35389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24717669     iterations=    20 aa    -0.479207       -0.971549        -2.22493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24717669     iterations=    13 aa    -0.380266         2.33289       -0.591424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72455379     iterations=     9 aa    -0.446362        -1.04041        -1.24690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.28882362     iterations=    10 aa     -1.83459        -1.20788       -0.228101    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98561595     iterations=    12 aa    -0.141204       -0.300896        0.924747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27041560     iterations=    13 aa      2.30175        0.920859         1.35379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28416382     iterations=    13 aa     0.827406         2.08501        0.600099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88755938     iterations=    12 aa    -0.300824        0.136669         1.74435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93499618     iterations=    14 aa      1.93682        0.497283         2.54249    
guidesymopt> BEST orientation guidesym value     -24.28882362     for aa    -0.7748308529E-01     1.070415186         1.571272819     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.5201903     RMS=    0.4921497533E-02
guidesymcheck> mean and sd:         0.0261088386        0.1718498116 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.3887817940        1.3887817940       -2.0035473367
guidesymcheck> mean and sd:         0.0277565568        0.1849162061 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4942357599        2.8830175539       -2.0035473367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73441 E=    -121.858671600380     steps=   63 RMS= 0.76096E-02 Markov E=    -122.520190288038     t=     4352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73442 E=    -122.016519569115     steps=   66 RMS= 0.71200E-02 Markov E=    -122.520190288038     t=     4352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73443 E=    -122.520162625358     steps=   51 RMS= 0.51241E-02 Markov E=    -122.520190288038     t=     4352.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73444 E=    -120.770827281805     steps=   80 RMS= 0.65463E-02 Markov E=    -122.520162625358     t=     4352.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73445 E=    -122.519928029246     steps=   68 RMS= 0.58200E-02 Markov E=    -122.520162625358     t=     4352.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73446 E=    -122.139667049754     steps=   85 RMS= 0.56515E-02 Markov E=    -122.519928029246     t=     4352.4
guidesymopt> initial guidesym value for identity orientation=    -19.64008790    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.31127185    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18832764     iterations=    16 aa     -1.53698         1.71784       -0.248760E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26326390     iterations=    12 aa    -0.427103        0.946230       -0.465475    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84024195     iterations=    11 aa     0.842389        -1.72143        -1.20023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76894979     iterations=     8 aa    -0.865068         1.49984        0.711566    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.31127185     iterations=     9 aa    -0.596617        -2.17061        0.571248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95802310     iterations=     7 aa    -0.201732       -0.283427        0.571128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86506634     iterations=    13 aa     0.494231        -2.83048       -0.203226E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.31127185     iterations=    15 aa      1.10001       -0.358012        -2.00448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26326390     iterations=    12 aa     0.621906         1.12642        -2.11152    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26326390     iterations=    22 aa      2.20055         1.51615         1.50388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18832764     iterations=    10 aa    -0.241760       -0.955688        -1.86818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67041283     iterations=     8 aa      2.08578        0.913757        0.487642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24476910     iterations=    13 aa    -0.905810       -0.357400       -0.536685    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.31127185     iterations=    17 aa     -1.47390        -1.62151        0.518501E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.31127185     iterations=     7 aa     0.400873        0.883357        0.659811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.62831443     iterations=    16 aa     0.939211       -0.559595         2.44996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26326390     iterations=    20 aa    -0.815632        0.638610        0.412487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24476910     iterations=     7 aa     -1.05244        0.125823        -1.43909    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86506634     iterations=    12 aa     -1.91463        -2.26205       -0.320397    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86506634     iterations=    10 aa    -0.651484E-01    0.260578        0.392618E-01
guidesymopt> BEST orientation guidesym value     -23.31127185     for aa     -2.334771809        0.9234663092        -1.186848322     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1396670     RMS=    0.5651483095E-02
guidesymcheck> mean and sd:         0.0877495243        0.2047182265 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4431355444        1.4431355444       -2.7101448295
guidesymcheck> mean and sd:         0.0883504597        0.2087134447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.4815954118        2.9247309562       -2.7101448295
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73447 E=    -122.208616205976     steps=   72 RMS= 0.57509E-02 Markov E=    -122.139667049754     t=     4352.5
guidesymopt> initial guidesym value for identity orientation=    -19.89412692    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.18908529    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81096405     iterations=     6 aa      1.13531         2.13991       -0.255867    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40667780     iterations=    10 aa      1.64983        -1.29337        0.238909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40667780     iterations=     7 aa      2.29709        0.852318         1.33773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81096405     iterations=     7 aa    -0.765778         2.34191        0.476334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92032670     iterations=    14 aa     -2.92104        -1.09645       -0.163089    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.18908529     iterations=    19 aa     0.903883        0.354314       -0.752337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13895142     iterations=    12 aa    -0.790080         1.29798        -1.26586    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40667780     iterations=    11 aa      1.31795        -1.61900       -0.310733E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36805635     iterations=    24 aa      2.08186        0.711183       -0.361817    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.18908529     iterations=    12 aa     0.775102        0.549048       -0.304850    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40667780     iterations=    12 aa     -1.73482        -1.94385        -1.50283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23037634     iterations=    16 aa     0.787042        0.675511        -2.51461    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44113745     iterations=    11 aa     0.225448       -0.865489       -0.833957    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44113745     iterations=     8 aa     0.824400E-01     2.39420       -0.743300    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.18908529     iterations=    17 aa     -1.76109        -1.31867       -0.155453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91696536     iterations=    12 aa     -2.08358        -2.17349       -0.254368    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.18908529     iterations=    17 aa     0.249315        0.957511        0.985650    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96377997     iterations=     9 aa     0.480379         1.64533         2.15618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40667780     iterations=    18 aa     -1.34300        -2.09689        -1.38771    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.18908529     iterations=     7 aa     0.169242        0.990778         1.14202    
guidesymopt> BEST orientation guidesym value     -24.18908529     for aa     0.9038826385        0.3543138906       -0.7523370143     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.2086162     RMS=    0.5750865335E-02
guidesymcheck> mean and sd:         0.0474533698        0.2499626642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0178436336        2.0178436336       -2.9213903497
guidesymcheck> mean and sd:         0.0495820595        0.2667498932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1540797741        2.1605569124       -2.9711278615
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73448 E=    -122.042832723809     steps=  105 RMS= 0.59265E-02 Markov E=    -122.208616205976     t=     4352.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73449 E=    -122.208260968737     steps=   57 RMS= 0.60658E-02 Markov E=    -122.208616205976     t=     4352.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73450 E=    -122.098891719093     steps=   95 RMS= 0.62583E-02 Markov E=    -122.208260968737     t=     4352.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73451 E=    -122.344872182728     steps=   82 RMS= 0.76088E-02 Markov E=    -122.208260968737     t=     4352.7
guidesymopt> initial guidesym value for identity orientation=    -19.57006696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30128177    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.23364543     iterations=    15 aa     -1.16388        -1.88496        0.256162    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25400654     iterations=    17 aa      1.75512         1.27315       -0.507288E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30128177     iterations=    16 aa     0.230011       -0.855162       -0.838233    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.23364543     iterations=    13 aa     0.839873        0.446866       -0.552028    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27095184     iterations=    12 aa      2.24066       -0.229464        0.890988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25400654     iterations=    22 aa      2.01649        -1.66990        -1.35635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28158790     iterations=    17 aa      1.09358        0.873424        -2.72726    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04003573     iterations=     8 aa      1.85551         2.10427        0.898689E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.23364543     iterations=    10 aa     0.892452        0.360436       -0.745881    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.23364543     iterations=     9 aa    -0.591711         1.07832         2.32869    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25400654     iterations=     9 aa    -0.980874       -0.220177       -0.827619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.23364543     iterations=    11 aa    -0.812922        -2.08916        0.455215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30128177     iterations=    13 aa     0.248444       -0.847091       -0.796164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30128177     iterations=    26 aa     0.245939         2.41832       -0.806384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30128177     iterations=    12 aa    -0.915913         2.11386       -0.312828    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.23364543     iterations=    14 aa      1.00325        -1.01318        -2.81336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28158790     iterations=    18 aa      1.68435        -1.42570        0.265910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27095184     iterations=    17 aa     -2.18248        -1.69566        -1.56260    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.23364543     iterations=    15 aa     -2.35051        0.893305        -1.16353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80431064     iterations=    22 aa     0.786171        -1.36738        -1.60466    
guidesymopt> BEST orientation guidesym value     -23.23364543     for aa     -2.350505234        0.8933049607        -1.163527574     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.3448722     RMS=    0.7608777585E-02
guidesymcheck> mean and sd:         0.1067679944        0.2967351642 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.2347529696        2.2347529696       -3.7199390442
guidesymcheck> mean and sd:         0.0869291291        0.1693867521 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        0.7683219573        1.5818849028       -2.4913830880
      28        1.0103065786        3.2450595482       -3.7199390442
guidesymcheck> suggest replacing atom       28 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73452 E=     -122.0918605859 steps=   64 RMS= 0.55634E-02                               t=     4352.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73453 E=     -122.2090708910 steps=   65 RMS= 0.37159E-02                               t=     4352.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73454 E=    -121.334279687887     steps=   51 RMS= 0.69118E-02 Markov E=    -122.344872182728     t=     4352.8
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73455 E=    -121.690416003572     steps=   56 RMS= 0.79463E-02 Markov E=    -122.344872182728     t=     4352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73456 E=    -122.344123950145     steps=   83 RMS= 0.74919E-02 Markov E=    -122.344872182728     t=     4352.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73457 E=    -122.391380095738     steps=   99 RMS= 0.57622E-02 Markov E=    -122.344123950145     t=     4353.0
guidesymopt> initial guidesym value for identity orientation=    -19.55548638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30857994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18656874     iterations=    13 aa     0.871421       -0.269150        0.986536    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73966745     iterations=    11 aa    -0.142106E-01    -1.67002        0.109691    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30857994     iterations=     7 aa     -1.19481       -0.258419         2.01374    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18656874     iterations=    10 aa      1.00711        0.150066         1.80922    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.93943940     iterations=    14 aa     -1.87497         2.14068        -1.46513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73966745     iterations=    11 aa      1.29114        0.989130        -1.33146    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83542739     iterations=    11 aa    -0.449385         2.33696       -0.990269    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.93943940     iterations=    16 aa     0.873901        0.420031       -0.619300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83542739     iterations=    16 aa     -1.45393         1.67342       -0.449178    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18656874     iterations=    11 aa    -0.551209         2.25908       -0.522933    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.93943940     iterations=    12 aa     -1.70865        -1.37238       -0.120935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32377084     iterations=    10 aa     -1.00201       -0.632409E-01    -1.14725    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.49672083     iterations=    17 aa      1.36035         2.14311       -0.401077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.40571444     iterations=    10 aa     -1.51067        0.167569        -2.57882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.67921766     iterations=     7 aa      1.43184         1.88862         1.82778    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18656874     iterations=     9 aa     -2.18039        -1.75444         1.30175    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32377084     iterations=    33 aa      2.27297       -0.991363        -1.12698    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.93943940     iterations=    21 aa     0.365234        0.906515        0.744558    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32377084     iterations=    12 aa      1.29466        -2.71712        -1.49237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32377084     iterations=    13 aa      2.18959        0.498560       -0.511325    
guidesymopt> BEST orientation guidesym value     -23.93943940     for aa     0.8739009775        0.4200307158       -0.6193000042     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3913801     RMS=    0.5762226087E-02
guidesymcheck> mean and sd:         0.0670369367        0.2615239830 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.2022932363        1.2022932363       -2.4301665880
      60        1.2154963385        1.2154963385       -3.5798422253
      12        1.2977586311        1.2977586311       -3.3842412321
guidesymcheck> suggest replacing atom       12 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73458 E=     -121.4456393471 steps=   76 RMS= 0.77994E-02                               t=     4353.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73459 E=     -122.0317305257 steps=   56 RMS= 0.78825E-02                               t=     4353.1
guidesymcheck> mean and sd:         0.0643556365        0.2497601440 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.1073447901        1.1131161064       -2.1444881273
      56        1.1687562173        1.1798687658       -3.2974752592
      60        1.2678439827        2.4833403213       -3.4050263881
guidesymcheck> suggest replacing atom       60 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73460 E=     -121.4455213658 steps=   75 RMS= 0.74455E-02                               t=     4353.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73461 E=     -121.9653480537 steps=   76 RMS= 0.62081E-02                               t=     4353.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73462 E=    -121.930983240411     steps=   76 RMS= 0.70077E-02 Markov E=    -122.391380095738     t=     4353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73463 E=    -120.683267583521     steps=  108 RMS= 0.73584E-02 Markov E=    -122.391380095738     t=     4353.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73464 E=    -122.392152877556     steps=   71 RMS= 0.36815E-02 Markov E=    -122.391380095738     t=     4353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73465 E=    -121.075664163743     steps=   67 RMS= 0.72000E-02 Markov E=    -122.392152877556     t=     4353.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73466 E=    -122.222673954662     steps=   56 RMS= 0.61108E-02 Markov E=    -122.392152877556     t=     4353.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73467 E=    -122.391320436046     steps=   62 RMS= 0.48330E-02 Markov E=    -122.392152877556     t=     4353.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73468 E=    -122.272668264028     steps=   47 RMS= 0.62402E-02 Markov E=    -122.391320436046     t=     4353.4
guidesymopt> initial guidesym value for identity orientation=    -19.79521693    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.46973668    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80937249     iterations=    16 aa     0.159578E-01    0.395052E-01   -0.386257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00869014     iterations=    11 aa     -1.94491         1.21072        0.204747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72723138     iterations=     8 aa     -1.33463        -1.13431        0.987491    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.46973668     iterations=    13 aa     0.989464        -1.07946        -2.85896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80937249     iterations=     7 aa     0.483806E-01    0.167385E-01    -2.09357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89497522     iterations=     6 aa     0.646212        -1.56496        0.645044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68493642     iterations=    10 aa      1.22721       -0.312992         1.87728    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78862010     iterations=    14 aa    -0.306735       -0.861864        -1.38174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04455684     iterations=    10 aa      2.25820         1.22248         1.29202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08132377     iterations=     9 aa      1.74729         1.40068       -0.548054E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72723138     iterations=    11 aa     0.913981         1.42694         1.50210    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75258085     iterations=    21 aa     0.309946         1.98320        -2.30147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.72723138     iterations=     8 aa     -1.61143        0.461612       -0.492682    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.46973668     iterations=    13 aa     -1.60885        -1.49432       -0.371345E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82907774     iterations=    15 aa    -0.384327       -0.190799       -0.284772    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.53124369     iterations=    15 aa     -1.26486       -0.534787        -1.21410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04455684     iterations=    18 aa     0.221391         1.10724        -1.79041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08132377     iterations=    24 aa     0.459416         2.28717        0.681075    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72723138     iterations=    14 aa     -1.65253       -0.381503E-01   -0.345523E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00869014     iterations=    13 aa    -0.443862         2.32825       -0.638959    
guidesymopt> BEST orientation guidesym value     -23.46973668     for aa     0.6942285227        0.6429848243       -0.6370419741E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2726683     RMS=    0.6240230124E-02
guidesymcheck> mean and sd:         0.0990897304        0.2667845345 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        0.9234721198        0.9234721198       -3.0401236471
      36        1.6730585511        1.6730585511       -2.8545710149
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73469 E=     -122.0287062791 steps=   48 RMS= 0.71843E-02                               t=     4353.5
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73470 E=     -122.1198248889 steps=   72 RMS= 0.65872E-02                               t=     4353.5
guidesymcheck> mean and sd:         0.0854812269        0.2003503511 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        0.7088010060        1.4649057215       -3.2749630180
      49        0.8494180377        1.2390584474       -3.4436788516
      28        0.9234721198        1.0626867388       -2.6587700911
guidesymcheck> suggest replacing atom       28 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73471 E=     -122.4305262174 steps=   71 RMS= 0.46766E-02                               t=     4353.6
guidesymcheck> suggest replacing atom       17 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73472 E=     -121.1043794661 steps=   44 RMS= 0.76879E-02                               t=     4353.6
guidesymcheck> new minimum improves the energy from     -122.2726683     to     -122.4305262    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73473 E=    -121.541883019377     steps=  101 RMS= 0.59565E-02 Markov E=    -122.430526217400     t=     4353.6
guidesymopt> initial guidesym value for identity orientation=    -19.60225438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.92286279    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.92286279     iterations=    13 aa     0.118068         1.44564        -1.41166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86710741     iterations=     7 aa    -0.317375       -0.582291E-01   -0.939255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18902793     iterations=    18 aa     -1.08118        0.705244        -2.26513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75587170     iterations=    11 aa    -0.893400       -0.928274       -0.125456    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.21735858     iterations=    14 aa      2.01903         2.01991        -1.28608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61114369     iterations=     6 aa      1.97513         1.06828        0.544160    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59539538     iterations=     9 aa     0.960575E-01    -1.89984         2.03557    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18902793     iterations=    33 aa     -1.09460        0.123348        -1.45346    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59539538     iterations=     8 aa    -0.462961         2.19820         2.03138    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.29144699     iterations=    14 aa     0.825818        -2.35535         1.13978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.61114369     iterations=    10 aa    -0.950351        0.271147E-01   -0.628653E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03720036     iterations=    17 aa    -0.948882        0.486613        0.667828    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.40191321     iterations=    12 aa     0.492461        -2.73831       -0.690867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21735858     iterations=    12 aa     -2.45162       -0.756958         1.02776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18902793     iterations=    14 aa      1.89803         1.01941       -0.226527    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03720036     iterations=    22 aa     0.702838        -2.01366       -0.469388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79662026     iterations=    16 aa     -1.76824        0.515282       -0.302567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66903411     iterations=     7 aa     0.514188       -0.962561        0.493601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.59539538     iterations=     7 aa     0.237850         1.98298         1.66147    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18902793     iterations=    17 aa      1.78578         1.19379       -0.114557    
guidesymopt> BEST orientation guidesym value     -23.29144699     for aa     0.8258182716        -2.355347350         1.139777822     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4305262     RMS=    0.5956471268E-02
guidesymcheck> mean and sd:         0.0956158814        0.2425142577 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.2458209361        1.2458209361       -3.7373519946
      36        1.3525565896        1.3525565896       -2.2002501522
guidesymcheck> suggest replacing atom       36 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73474 E=     -121.9539871493 steps=   40 RMS= 0.67659E-02                               t=     4353.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73475 E=     -121.2838712913 steps=   78 RMS= 0.72774E-02                               t=     4353.7
guidesymcheck> mean and sd:         0.1074609017        0.2733263506 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      28        1.1155523624        1.5893777689       -3.2734535656
      56        1.2245697093        1.2333567868       -3.5515931074
      36        1.3622156462        2.7147722358       -2.5271954226
guidesymcheck> suggest replacing atom       36 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73476 E=     -122.4298151695 steps=   32 RMS= 0.71579E-02                               t=     4353.8
guidesymcheck> suggest replacing atom       28 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73477 E=     -122.3904904169 steps=   53 RMS= 0.74081E-02                               t=     4353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73478 E=    -121.542059429442     steps=   51 RMS= 0.72691E-02 Markov E=    -122.430526217400     t=     4353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73479 E=    -122.429736351026     steps=   59 RMS= 0.58871E-02 Markov E=    -122.430526217400     t=     4353.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73480 E=    -122.429542153846     steps=   60 RMS= 0.79160E-02 Markov E=    -122.429736351026     t=     4353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73481 E=    -122.430210321304     steps=  103 RMS= 0.58435E-02 Markov E=    -122.429542153846     t=     4353.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73482 E=    -121.386333378543     steps=   56 RMS= 0.64677E-02 Markov E=    -122.430210321304     t=     4354.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73483 E=    -122.076276868625     steps=   56 RMS= 0.59140E-02 Markov E=    -122.430210321304     t=     4354.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73484 E=    -122.208537497486     steps=   60 RMS= 0.69930E-02 Markov E=    -122.430210321304     t=     4354.0
guidesymopt> initial guidesym value for identity orientation=    -19.89728816    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.18970543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70988132     iterations=    14 aa     -2.21441       -0.600731        -1.80413    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81621655     iterations=     5 aa     -1.32697       -0.283294        -2.04733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02495885     iterations=    11 aa      2.10706       -0.879363        -1.57487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09419120     iterations=    20 aa     0.404439         2.45438         2.09013    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97975212     iterations=    12 aa     0.862849        -1.30218        0.898467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81621655     iterations=     9 aa    -0.590486       -0.947879       -0.650843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33286000     iterations=    12 aa    -0.835005       -0.498648       -0.213934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83678854     iterations=     8 aa     0.597120        -2.55269        -1.26574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09419120     iterations=    12 aa     -1.38974       -0.480921        0.955597    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -24.18970543     iterations=     9 aa      1.02847        0.531094E-01    -1.34348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76807394     iterations=    17 aa    -0.884984       -0.717813E-01    -2.57874    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39474856     iterations=    12 aa      1.02844        0.362117         2.20270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33286000     iterations=    10 aa      2.27580       -0.506158E-01   -0.751818    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96336476     iterations=    14 aa     -2.18361        0.835657        -2.42583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01551453     iterations=     9 aa      1.70567       -0.305923         2.02332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95212863     iterations=     7 aa     0.407393        -1.64447        -2.11186    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -24.18970543     iterations=    22 aa    -0.234011         1.08626         1.82724    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63351194     iterations=     8 aa     0.836314        -2.13687         2.44416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09419120     iterations=     9 aa    -0.332787         1.65342        -1.80515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92759150     iterations=    16 aa     0.692748        -2.97644        0.968588E-02
guidesymopt> BEST orientation guidesym value     -24.18970543     for aa      1.007497093        0.1196546631        -1.222399594     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2085375     RMS=    0.6992966509E-02
guidesymcheck> mean and sd:         0.0471228893        0.2495644980 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0158348143        2.0158348143       -2.8945668985
guidesymcheck> mean and sd:         0.0493355249        0.2670261333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1574434986        2.1638576134       -2.9886935987
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73485 E=    -121.776596340255     steps=   63 RMS= 0.55450E-02 Markov E=    -122.208537497486     t=     4354.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73486 E=    -120.632671409952     steps=  104 RMS= 0.58344E-02 Markov E=    -122.208537497486     t=     4354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73487 E=    -120.286773272407     steps=   80 RMS= 0.68826E-02 Markov E=    -122.208537497486     t=     4354.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73488 E=    -122.208001365639     steps=   59 RMS= 0.74431E-02 Markov E=    -122.208537497486     t=     4354.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73489 E=    -122.400188399586     steps=   65 RMS= 0.63592E-02 Markov E=    -122.208001365639     t=     4354.3
guidesymopt> initial guidesym value for identity orientation=    -19.81649559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38753833    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79647353     iterations=     9 aa    -0.791939        0.249098       -0.164214    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36230329     iterations=    10 aa     0.764680         2.39701       -0.986456    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00989389     iterations=     7 aa    -0.570840       -0.995055        -1.34205    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.02919944     iterations=    17 aa     -2.34969        0.643007        -1.08794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91222234     iterations=    11 aa     0.119384        0.300941        -1.49211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36230329     iterations=    10 aa      1.42295         2.24145        -1.16843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36230329     iterations=    15 aa    -0.583595       -0.957268        -2.32345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85581138     iterations=    15 aa     -1.11752         1.16604        0.155296    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00942417     iterations=    10 aa      1.32379       -0.725117         1.50861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91222234     iterations=    24 aa     -3.03440       -0.810725       -0.462518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38753833     iterations=    18 aa     0.227510E-01     2.38979        0.969447    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96851012     iterations=    11 aa      1.84381        -2.14457       -0.862843    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17463058     iterations=    10 aa     0.775870       -0.492201       -0.241083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38753833     iterations=    12 aa      1.24437         1.83883        0.368158    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -24.02919944     iterations=    25 aa     0.565803        0.777831        0.318367    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96851012     iterations=     7 aa      2.25243        -1.50928       -0.727051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00942417     iterations=     9 aa     -2.10597        0.473689         1.58013    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -24.02919944     iterations=    14 aa     -1.72652        -1.34220       -0.122863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08054841     iterations=    11 aa     0.754873        0.657365        -2.46850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00989389     iterations=     8 aa    -0.471544         2.03603        0.257740E-02
guidesymopt> BEST orientation guidesym value     -24.02919944     for aa     0.5658029911        0.7778309589        0.3183666724     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4001884     RMS=    0.6359176539E-02
guidesymcheck> mean and sd:         0.0543596221        0.2589581229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0624060522        2.0624060522       -3.1204702182
guidesymcheck> mean and sd:         0.0542456263        0.2580742335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.0551103151        4.1175163673       -3.1204702182
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73490 E=    -121.782125444100     steps=   56 RMS= 0.60757E-02 Markov E=    -122.400188399586     t=     4354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73491 E=    -122.058595375407     steps=   85 RMS= 0.37946E-02 Markov E=    -122.400188399586     t=     4354.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73492 E=    -120.956026905965     steps=  149 RMS= 0.66451E-02 Markov E=    -122.400188399586     t=     4354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73493 E=    -122.398973562736     steps=   54 RMS= 0.61926E-02 Markov E=    -122.400188399586     t=     4354.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73494 E=    -122.400260661472     steps=   61 RMS= 0.54813E-02 Markov E=    -122.398973562736     t=     4354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73495 E=    -122.170072992353     steps=   81 RMS= 0.71156E-02 Markov E=    -122.400260661472     t=     4354.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73496 E=    -122.518256777812     steps=   79 RMS= 0.66813E-02 Markov E=    -122.400260661472     t=     4354.7
guidesymopt> initial guidesym value for identity orientation=    -19.61050545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.26959168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74483843     iterations=    12 aa    -0.353561        0.832730        -3.09366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82582905     iterations=    10 aa     0.239847         2.50154        -1.89824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60566086     iterations=     7 aa     -1.00519       -0.665655        -1.43281    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29445962     iterations=    11 aa    -0.747611       -0.610000        0.782391E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99776132     iterations=    11 aa    -0.984690        -1.39464         1.93424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27818867     iterations=    15 aa     0.832640         1.13598        -2.34190    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -24.26959168     iterations=    21 aa    -0.116424         1.07724         1.63652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.59180623     iterations=    13 aa    -0.899113        -1.29045         1.08276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00962518     iterations=     8 aa    -0.222845       -0.231576        0.260658    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92471219     iterations=     6 aa      1.21527        -1.24946         1.61775    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99776132     iterations=     9 aa     -1.37814        0.119322        0.269375    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -24.26959168     iterations=    11 aa     -1.64397        -1.44532       -0.705680E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29445962     iterations=     9 aa     0.768472         2.11901        0.647695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27818867     iterations=     9 aa      2.31331        0.490310         1.21828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87663138     iterations=     9 aa     0.643066        -1.39014         1.93077    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -24.26959168     iterations=    12 aa     -1.77438         2.29043        -1.48484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00962518     iterations=    18 aa     -3.37457       -0.447894        0.283429    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29445962     iterations=     9 aa      2.26288        0.595319E-01   -0.684374    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -24.26959168     iterations=     9 aa      1.08016       -0.139979        -1.66820    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24744834     iterations=     8 aa     -2.16154        0.890047        0.448503    
guidesymopt> BEST orientation guidesym value     -24.26959168     for aa     -1.643967070        -1.445322955       -0.7056800581E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.5182568     RMS=    0.6681296299E-02
guidesymcheck> mean and sd:         0.0283114228        0.1836541453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4842466551        1.4842466551       -2.0359482802
guidesymcheck> mean and sd:         0.0254951903        0.1613319684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3040077690        2.7882544241       -2.0359482802
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73497 E=    -120.097544799983     steps=   86 RMS= 0.63209E-02 Markov E=    -122.518256777812     t=     4354.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73498 E=    -122.519722654271     steps=   42 RMS= 0.76562E-02 Markov E=    -122.518256777812     t=     4354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73499 E=    -122.391165483168     steps=  121 RMS= 0.78329E-02 Markov E=    -122.519722654271     t=     4354.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73500 E=    -122.104932700370     steps=   67 RMS= 0.67214E-02 Markov E=    -122.519722654271     t=     4354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73501 E=    -122.520153391138     steps=   58 RMS= 0.61259E-02 Markov E=    -122.519722654271     t=     4354.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73502 E=    -122.384077353388     steps=   86 RMS= 0.60780E-02 Markov E=    -122.520153391138     t=     4355.0
guidesymopt> initial guidesym value for identity orientation=    -19.65637290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22978000    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15623586     iterations=    14 aa    -0.805011       -0.500029       -0.197529    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.69428017     iterations=     5 aa     0.911975       -0.553219         2.40188    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71114734     iterations=    10 aa     0.742711        -1.62124        -1.90753    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88130852     iterations=    11 aa    -0.379001        0.427894E-01    -1.41098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90494116     iterations=    13 aa    -0.204159        0.264565        0.565515    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98597998     iterations=     8 aa    -0.956058        0.350333E-03     2.09554    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78601945     iterations=     8 aa    -0.639143        0.122776        -1.11894    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.69288857     iterations=    17 aa      1.08539       -0.211691        -1.78773    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88130852     iterations=    15 aa    -0.197768       -0.299529        0.764609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60830585     iterations=    18 aa     -1.82337        0.227376E-01    0.725842    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15623586     iterations=    12 aa    -0.239200       -0.987156         1.23317    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59508654     iterations=     8 aa     -1.25345         1.13948        -1.52995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77169613     iterations=    10 aa      1.80100        -2.30070        0.647292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98597998     iterations=     6 aa     0.903151        0.622944        -2.64808    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22978000     iterations=    18 aa     0.204426       -0.874812       -0.945156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22978000     iterations=    18 aa     -2.23648        -1.65442         1.27400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21292942     iterations=     8 aa     -1.11735        -2.14941        -1.26628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82303958     iterations=    11 aa     -1.52113         1.19626         1.01362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21292942     iterations=     8 aa    -0.654864        -2.22555        -1.08607    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.71131984     iterations=    13 aa      1.35200        0.238766E-01    0.112558    
guidesymopt> BEST orientation guidesym value     -23.69288857     for aa      1.085385009       -0.2116913266        -1.787730398     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3840774     RMS=    0.6078024596E-02
guidesymcheck> mean and sd:         0.0896896882        0.2926397825 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4858730663        1.4858730663       -2.4602246528
      51        1.6460079716        1.6460079716       -2.8704430036
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73503 E=     -121.8398972257 steps=   51 RMS= 0.69597E-02                               t=     4355.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73504 E=     -122.0092531547 steps=   45 RMS= 0.73122E-02                               t=     4355.0
guidesymcheck> mean and sd:         0.0952832880        0.3097280138 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.5604021172        3.0462751836       -2.8996499615
      49        1.6568637272        1.7342813515       -2.6820657111
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73505 E=     -121.6904080465 steps=   40 RMS= 0.63799E-02                               t=     4355.1
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73506 E=     -122.2497102654 steps=   70 RMS= 0.79624E-02                               t=     4355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73507 E=    -122.080550969148     steps=   48 RMS= 0.62624E-02 Markov E=    -122.384077353388     t=     4355.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73508 E=    -122.519810824374     steps=   91 RMS= 0.79292E-02 Markov E=    -122.384077353388     t=     4355.2
guidesymopt> initial guidesym value for identity orientation=    -19.62034254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.86683798    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.01728883     iterations=     9 aa     -1.15619         2.78710        0.463667    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.28901033     iterations=    14 aa    -0.792606        -2.08231        0.472059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77343056     iterations=    11 aa    -0.678757        -1.87988         1.60520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30111395     iterations=    10 aa    -0.922744         1.01340        -2.61243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61398646     iterations=    13 aa      1.76559        0.228782         1.59433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01728883     iterations=    17 aa    -0.349701        0.233577        -2.50610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24640101     iterations=     8 aa      1.47840         2.25140        -1.17050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87966715     iterations=    11 aa     -2.64166        -1.50749       -0.428940    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86683798     iterations=    10 aa     0.725685        0.932497         2.38741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24640101     iterations=    18 aa     -1.59851         1.65108        0.328277E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63615710     iterations=    10 aa     0.435399        -1.47046        -1.26164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83357055     iterations=    16 aa     -1.73160        0.699517       -0.409137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30111395     iterations=    15 aa    -0.937895        0.971494        -2.56466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62851051     iterations=    12 aa      2.56115       -0.813368E-01    -1.53487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01641553     iterations=    17 aa     -1.38164        0.818921E-01    0.311464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.59582555     iterations=     7 aa    -0.461954         2.13977        -2.40346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30111395     iterations=    13 aa      2.27949       -0.728366E-01   -0.731697    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24640101     iterations=    23 aa     0.871335         2.40943        -1.01651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75593036     iterations=     8 aa    -0.545793        0.470553        -2.22151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97307663     iterations=     8 aa      2.04973        0.952449        -1.73284    
guidesymopt> BEST orientation guidesym value     -24.28901033     for aa    -0.7926055187        -2.082307004        0.4720586984     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.5198108     RMS=    0.7929175388E-02
guidesymcheck> mean and sd:         0.0277768500        0.1837995245 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4853120705        1.4853120705       -2.0123939703
guidesymcheck> mean and sd:         0.0258446639        0.1684785067 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3616521597        2.8469642303       -2.0123939703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73509 E=    -121.289274503146     steps=   68 RMS= 0.63447E-02 Markov E=    -122.519810824374     t=     4355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73510 E=    -121.195073551477     steps=   53 RMS= 0.62655E-02 Markov E=    -122.519810824374     t=     4355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73511 E=    -121.182849077751     steps=   80 RMS= 0.78031E-02 Markov E=    -122.519810824374     t=     4355.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73512 E=    -120.462851083801     steps=  105 RMS= 0.73300E-02 Markov E=    -122.519810824374     t=     4355.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73513 E=    -122.519893899067     steps=  127 RMS= 0.70246E-02 Markov E=    -122.519810824374     t=     4355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73514 E=    -121.624649621833     steps=  104 RMS= 0.64832E-02 Markov E=    -122.519893899067     t=     4355.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73515 E=    -121.106895659388     steps=   74 RMS= 0.71834E-02 Markov E=    -122.519893899067     t=     4355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73516 E=    -120.753642001835     steps=   77 RMS= 0.68139E-02 Markov E=    -122.519893899067     t=     4355.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73517 E=    -121.048912224859     steps=   78 RMS= 0.42544E-02 Markov E=    -122.519893899067     t=     4355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73518 E=    -122.519220657682     steps=   48 RMS= 0.73728E-02 Markov E=    -122.519893899067     t=     4355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73519 E=    -122.519601436674     steps=   64 RMS= 0.66878E-02 Markov E=    -122.519220657682     t=     4355.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73520 E=    -121.875497331735     steps=   67 RMS= 0.42328E-02 Markov E=    -122.519601436674     t=     4355.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73521 E=    -122.039548915856     steps=   60 RMS= 0.57646E-02 Markov E=    -122.519601436674     t=     4355.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73522 E=    -121.261244270052     steps=   91 RMS= 0.79270E-02 Markov E=    -122.519601436674     t=     4355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73523 E=    -121.181065799869     steps=   69 RMS= 0.70986E-02 Markov E=    -122.519601436674     t=     4355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73524 E=    -122.520132171349     steps=   52 RMS= 0.62891E-02 Markov E=    -122.519601436674     t=     4355.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73525 E=    -122.032286512300     steps=   71 RMS= 0.61376E-02 Markov E=    -122.520132171349     t=     4356.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73526 E=    -122.102004952241     steps=   66 RMS= 0.69617E-02 Markov E=    -122.520132171349     t=     4356.0
guidesymopt> initial guidesym value for identity orientation=    -19.74502897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00518271    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00518271     iterations=    13 aa    -0.900903        -2.38569        -1.22428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95590248     iterations=    23 aa     -1.39704        -1.23782       -0.639643    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.74075317     iterations=     9 aa      2.03171        -2.34188        0.751974E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.21999095     iterations=     9 aa    -0.728676         2.33997         1.14216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.56483719     iterations=     9 aa    -0.153226        0.566417       -0.708508    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.32323688     iterations=    17 aa     0.763849        -2.35504         1.13668    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74710355     iterations=    16 aa     0.746837        -1.35996         2.05400    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00518271     iterations=    15 aa    -0.962308        0.201908        0.928765    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82409308     iterations=     9 aa    -0.418019         2.29628       -0.194647    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04036771     iterations=     9 aa      1.02860        0.363286         2.08676    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80219330     iterations=    11 aa     -1.57012        0.477280       -0.531054    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00518271     iterations=    13 aa    -0.380524        0.899579       -0.848885    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00518271     iterations=    11 aa     -1.03089        -2.36622        -1.26005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95590248     iterations=    18 aa     -1.03425        -1.50823       -0.298387    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.32323688     iterations=    10 aa     -1.29004        -1.77765        0.179921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04036771     iterations=    15 aa     0.146132E-01   -0.970563        -1.41628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75385744     iterations=    23 aa      2.14459        0.612648         1.37941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78530982     iterations=    21 aa      1.68999        0.226419       -0.922343E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81103288     iterations=    15 aa      2.63814        -1.00882       -0.522363    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.57029601     iterations=    19 aa    -0.268203E-01    0.495521         1.24406    
guidesymopt> BEST orientation guidesym value     -23.32323688     for aa     0.7638487076        -2.355036791         1.136684075     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1020050     RMS=    0.6961728809E-02
guidesymcheck> mean and sd:         0.1714695272        0.4160448075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7667650153        1.7667650153       -3.3367124009
guidesymcheck> mean and sd:         0.1654884505        0.4013075112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6599864063        1.6714348735       -3.1422147044
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73527 E=    -120.775593536639     steps=   90 RMS= 0.73302E-02 Markov E=    -122.102004952241     t=     4356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73528 E=    -121.282347549983     steps=   73 RMS= 0.78245E-02 Markov E=    -122.102004952241     t=     4356.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73529 E=    -122.518336494926     steps=   60 RMS= 0.75716E-02 Markov E=    -122.102004952241     t=     4356.2
guidesymopt> initial guidesym value for identity orientation=    -19.62822034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.29796788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26972602     iterations=    14 aa    -0.454153       -0.885437        0.789654    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25711375     iterations=    13 aa     0.898865        -1.92074       -0.324554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24125297     iterations=    14 aa     0.458656       -0.733023       -0.355977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82279998     iterations=     9 aa     0.663357        0.753234        -2.05852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25711375     iterations=    12 aa      1.55785        -1.41904        0.147632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95652106     iterations=    12 aa      2.57958        -1.50977       -0.448439    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25711375     iterations=    13 aa     -1.20199       -0.155778         1.77512    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -24.29796788     iterations=     9 aa      1.07590       -0.768734        -2.52157    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.29796788     iterations=    16 aa    -0.343059        -2.25314        0.699357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.55224795     iterations=    10 aa     -1.70154        0.410859        0.388617    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88508768     iterations=    10 aa    -0.279879        0.165075         1.54313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70203042     iterations=     7 aa     -1.09117        -2.29744        0.794969    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26972602     iterations=    13 aa    -0.859428       -0.453502       -0.334530    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.29796788     iterations=    18 aa     0.710555        0.638145       -0.974320E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81003891     iterations=    13 aa    -0.620857        -1.57592       -0.437129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93714898     iterations=    12 aa     -1.20315        0.717372       -0.483608    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88508768     iterations=     9 aa    -0.328597        0.110263         1.95727    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24125297     iterations=    20 aa     -1.34433         1.84767       -0.125404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26972602     iterations=    13 aa      2.17271        0.465905       -0.513646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93714898     iterations=    12 aa     0.251936        -2.10481        -1.63978    
guidesymopt> BEST orientation guidesym value     -24.29796788     for aa      1.230657197        -2.268070754         1.279872663     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.5183365     RMS=    0.7571613916E-02
guidesymcheck> mean and sd:         0.0273679944        0.1834039452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4819329507        1.4819329507       -1.9905083522
guidesymcheck> mean and sd:         0.0254914719        0.1685224122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3618355065        2.8437684572       -1.9905083522
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73530 E=    -122.520055499295     steps=   60 RMS= 0.51214E-02 Markov E=    -122.518336494926     t=     4356.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73531 E=    -121.613656998200     steps=  137 RMS= 0.73116E-02 Markov E=    -122.520055499295     t=     4356.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73532 E=    -122.520040333519     steps=  104 RMS= 0.58797E-02 Markov E=    -122.520055499295     t=     4356.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73533 E=    -122.520132456085     steps=   58 RMS= 0.55316E-02 Markov E=    -122.520040333519     t=     4356.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73534 E=    -122.105156898865     steps=   53 RMS= 0.68296E-02 Markov E=    -122.520132456085     t=     4356.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73535 E=    -122.385295392856     steps=   88 RMS= 0.59081E-02 Markov E=    -122.520132456085     t=     4356.5
guidesymopt> initial guidesym value for identity orientation=    -19.64943948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23182470    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94571612     iterations=    13 aa    -0.385037        -2.01695         2.46062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18698603     iterations=    11 aa     -1.03056        0.439325        -1.91723    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89476680     iterations=     7 aa     0.378002        0.238251        -2.78003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94571612     iterations=    10 aa     -1.10448        0.913492       -0.765041    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.69249245     iterations=     8 aa     -2.16784         1.55973        -1.35251    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93469940     iterations=     6 aa     0.173422       -0.390189         2.62113    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73228608     iterations=     8 aa      1.14652       -0.770316       -0.112571    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22562225     iterations=    23 aa     -1.25657       -0.708191         2.48018    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.54688716     iterations=     7 aa    -0.425822E-01   -0.395365        -2.50609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09927720     iterations=    19 aa     0.567952       -0.752823       -0.939582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89022327     iterations=    14 aa      1.44459         1.41601        -1.34572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23182470     iterations=    12 aa     0.221299       -0.876389       -0.850303    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.69249245     iterations=    10 aa      1.36277        -2.23635         1.30639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.61510397     iterations=    11 aa     0.672147        -2.13452        -2.00983    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.69249245     iterations=     8 aa    -0.625965         1.08841         2.36267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18698603     iterations=    10 aa     0.202600         2.35675        0.891408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23182470     iterations=     9 aa     0.680574E-01   -0.929274        -1.17355    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68083977     iterations=     8 aa     -1.60861        0.592113        0.821865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23182470     iterations=    16 aa     0.872822       -0.285028         1.03071    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.69249245     iterations=    18 aa     -2.36640        0.298509       -0.966383    
guidesymopt> BEST orientation guidesym value     -23.69249245     for aa     -2.167840074         1.559732827        -1.352510638     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3852954     RMS=    0.5908069692E-02
guidesymcheck> mean and sd:         0.0951990418        0.3099708124 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5732329357        1.5732329357       -2.4561581473
      49        1.6558699922        1.6558699922       -2.9121724945
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73536 E=     -121.6903552051 steps=   39 RMS= 0.79754E-02                               t=     4356.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73537 E=     -122.2503159783 steps=   78 RMS= 0.59492E-02                               t=     4356.6
guidesymcheck> mean and sd:         0.0902609767        0.2936650015 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.4887736587        3.0620065943       -2.7514809161
      51        1.6398148985        1.7422579120       -3.0322382324
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73538 E=     -121.8394603508 steps=   48 RMS= 0.72286E-02                               t=     4356.6
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73539 E=     -122.0823916814 steps=   50 RMS= 0.41830E-02                               t=     4356.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73540 E=    -122.193133793584     steps=   80 RMS= 0.54267E-02 Markov E=    -122.385295392856     t=     4356.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73541 E=    -122.379498756233     steps=   46 RMS= 0.57237E-02 Markov E=    -122.385295392856     t=     4356.7
guidesymopt> initial guidesym value for identity orientation=    -19.65378131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25368344    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85007814     iterations=     7 aa     0.279799         2.73170        0.788070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62315156     iterations=    13 aa     -1.32165       -0.666589        0.411992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91831540     iterations=    10 aa    -0.312211E-01   -0.337993         1.61011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21867269     iterations=    10 aa      1.09642        -1.08159         3.00947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71744215     iterations=     7 aa     0.163916         1.61273        -1.90920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01020387     iterations=     8 aa     0.651823E-01   -0.894379       -0.681024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21867269     iterations=    10 aa    -0.776058       -0.529071       -0.110550    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.25368344     iterations=    11 aa     0.811286       -0.366736        0.790378    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24605927     iterations=    10 aa      1.18280        -1.72843       -0.877184E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90367504     iterations=     7 aa    -0.836658        -1.21667        -1.30924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21867269     iterations=    13 aa    -0.965315        0.848662        -2.48801    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.25368344     iterations=    12 aa     -2.09072        0.987996        0.421455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21867269     iterations=     7 aa    -0.300639       -0.948265         1.11671    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.69258517     iterations=    17 aa      1.09935       -0.437187        -2.11731    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10168067     iterations=    10 aa     -2.07729        -1.30349        0.991423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25368344     iterations=    11 aa     -1.48906        -2.77717         1.36485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05554650     iterations=    10 aa      1.11870        -2.08782        0.281991E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24605927     iterations=    16 aa     -1.26632       -0.541482         2.29675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10168067     iterations=    13 aa     -2.12420        0.697368        0.107468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10168067     iterations=    14 aa     -1.29898         1.90160       -0.592804    
guidesymopt> BEST orientation guidesym value     -23.69258517     for aa      1.099353664       -0.4371865747        -2.117307894     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3794988     RMS=    0.5723664091E-02
guidesymcheck> mean and sd:         0.0899438168        0.2937530681 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4859889160        1.4859889160       -2.4478948662
      51        1.6619747812        1.6619747812       -2.8712501740
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73542 E=     -121.8390623837 steps=   50 RMS= 0.77346E-02                               t=     4356.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73543 E=     -122.0059547595 steps=   44 RMS= 0.74307E-02                               t=     4356.8
guidesymcheck> mean and sd:         0.0969892241        0.3153969816 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.5635633289        3.0495522449       -2.8989073839
      49        1.7058426312        1.7584148729       -2.7720234604
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73544 E=     -121.6905913521 steps=   40 RMS= 0.76865E-02                               t=     4356.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73545 E=     -122.2505483752 steps=   76 RMS= 0.59204E-02                               t=     4356.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73546 E=    -122.250687966873     steps=   69 RMS= 0.49385E-02 Markov E=    -122.379498756233     t=     4356.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73547 E=    -120.745247728525     steps=  203 RMS= 0.60506E-02 Markov E=    -122.379498756233     t=     4357.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73548 E=    -121.159553899168     steps=   84 RMS= 0.59123E-02 Markov E=    -122.379498756233     t=     4357.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73549 E=    -122.382165479701     steps=   53 RMS= 0.76653E-02 Markov E=    -122.379498756233     t=     4357.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73550 E=    -122.382799974665     steps=   57 RMS= 0.55933E-02 Markov E=    -122.382165479701     t=     4357.1
guidesymopt> initial guidesym value for identity orientation=    -19.65612353    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23985343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06674136     iterations=    11 aa     0.943594        0.217071         1.19484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85350836     iterations=     7 aa     -1.15634         1.39313         1.41072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90135015     iterations=    12 aa     0.353779        0.270851        -2.57506    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.69372833     iterations=    18 aa     -1.28948        -1.78085        0.177160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87049154     iterations=     6 aa      1.30192         1.50558        -1.23269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73849340     iterations=     6 aa     -2.84596        0.640848         1.24382    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19392629     iterations=    13 aa      1.82447         1.23046       -0.735663E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04125244     iterations=    10 aa    -0.973585       -0.592504E-01     2.20002    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.69372833     iterations=    22 aa     -2.15865       -0.634293       -0.554391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23985343     iterations=    12 aa     -2.47456       -0.468820        0.998929    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23711283     iterations=     9 aa     0.597409        -2.04560       -0.463411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90506470     iterations=     8 aa     -1.39920       -0.350005        0.779090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90711227     iterations=    14 aa      2.04764         1.94242        0.543057E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85350836     iterations=    12 aa    -0.498704        -1.45461       -0.134612    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23711283     iterations=     9 aa      2.15484       -0.471430        0.802768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86278633     iterations=    15 aa      1.62252       -0.295486        -2.28505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23711283     iterations=    14 aa    -0.800563        0.681142        0.352722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.66808127     iterations=     9 aa     0.134314        -1.56168       -0.918523    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.69372833     iterations=    22 aa     -2.14476         1.62241        -1.36759    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23711283     iterations=    18 aa      2.32938        0.287988         1.15352    
guidesymopt> BEST orientation guidesym value     -23.69372833     for aa     -1.289475933        -1.780848173        0.1771598802     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3828000     RMS=    0.5593275442E-02
guidesymcheck> mean and sd:         0.0951794343        0.3091493001 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5562774545        1.5562774545       -2.4570875643
      49        1.6584363140        1.6584363140       -2.9052925734
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73551 E=     -121.6909600579 steps=   42 RMS= 0.66633E-02                               t=     4357.2
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73552 E=     -122.2506394359 steps=   76 RMS= 0.56162E-02                               t=     4357.2
guidesymcheck> mean and sd:         0.0896994434        0.2927349960 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.4951614729        3.0514389274       -2.7542652484
      51        1.6410727741        1.7092390495       -3.0283773800
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73553 E=     -121.8396532654 steps=   50 RMS= 0.70622E-02                               t=     4357.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73554 E=     -122.0081121301 steps=   40 RMS= 0.74025E-02                               t=     4357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73555 E=    -122.138898789528     steps=   62 RMS= 0.62738E-02 Markov E=    -122.382799974665     t=     4357.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73556 E=    -122.378918726974     steps=   72 RMS= 0.63788E-02 Markov E=    -122.382799974665     t=     4357.3
guidesymopt> initial guidesym value for identity orientation=    -19.65835269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25112304    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.69490549     iterations=     7 aa    -0.861257         1.05089         2.63266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85714162     iterations=    12 aa     -1.52726         1.17672         1.71030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85714162     iterations=     7 aa    -0.876045        -1.29626       -0.553728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89155022     iterations=     6 aa     -1.33875       -0.653887         1.10274    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01881548     iterations=     8 aa      1.11464         2.18026       -0.900527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85714162     iterations=    17 aa     0.827760        -1.44850         1.19203    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.69490549     iterations=     8 aa    -0.461853        -2.22147        0.637158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89155022     iterations=     8 aa     -1.30400        0.513227       -0.264767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89957145     iterations=    13 aa    -0.892649E-01    0.319697       -0.232356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89957145     iterations=    12 aa     0.282603        0.303371        -2.25376    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.69490549     iterations=    13 aa     -1.22939        0.943793         2.99330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24095334     iterations=    15 aa    -0.746076        0.734649        0.218046    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.69490549     iterations=     8 aa    -0.119459        -2.31257        0.794719    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01239306     iterations=     9 aa      1.05737        -1.31478         2.30152    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03121490     iterations=    13 aa      2.28170       -0.962393        0.658041    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20773750     iterations=    10 aa      1.96170        -1.82292        -1.34778    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.69490549     iterations=     8 aa     0.762310        0.570073       -0.268010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88124252     iterations=    11 aa      1.77010       -0.456677        -2.33236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78112395     iterations=    10 aa    -0.549246E-01    0.497966         1.34409    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01239306     iterations=    14 aa      1.04125        -1.31894         2.28845    
guidesymopt> BEST orientation guidesym value     -23.69490549     for aa    -0.1194585314        -2.312569500        0.7947190078     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.3789187     RMS=    0.6378759030E-02
guidesymcheck> mean and sd:         0.0967313952        0.3150294517 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5612118632        1.5612118632       -2.4485285591
      49        1.7159031128        1.7159031128       -2.9325731303
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73557 E=     -121.6905920471 steps=   40 RMS= 0.72346E-02                               t=     4357.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73558 E=     -122.2508884795 steps=   85 RMS= 0.33531E-02                               t=     4357.4
guidesymcheck> mean and sd:         0.0897249670        0.2930254017 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.4856103171        3.0468221803       -2.7528742638
      51        1.6579738610        1.7121442068       -3.0276661888
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73559 E=     -121.8391874938 steps=   55 RMS= 0.78377E-02                               t=     4357.5
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73560 E=     -122.2508348497 steps=   82 RMS= 0.52874E-02                               t=     4357.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73561 E=    -121.815826290914     steps=   81 RMS= 0.67609E-02 Markov E=    -122.378918726974     t=     4357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73562 E=    -121.857478235756     steps=   68 RMS= 0.74139E-02 Markov E=    -122.378918726974     t=     4357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73563 E=    -122.380155734769     steps=   53 RMS= 0.45779E-02 Markov E=    -122.378918726974     t=     4357.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73564 E=    -122.381031802892     steps=   48 RMS= 0.65594E-02 Markov E=    -122.380155734769     t=     4357.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73565 E=    -122.394792719395     steps=   60 RMS= 0.72842E-02 Markov E=    -122.381031802892     t=     4357.7
guidesymopt> initial guidesym value for identity orientation=    -19.59755659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07938419    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83955818     iterations=     8 aa      1.80498        0.209573E-01     2.23276    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.61910178     iterations=    17 aa     0.825969        -1.51717        -3.22511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.52830825     iterations=    11 aa     -2.78002        0.616783        0.844064E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83675136     iterations=     9 aa     0.317814         1.30410        0.215190    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18408783     iterations=    11 aa    -0.556470         2.26564       -0.500817    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18655425     iterations=    22 aa    -0.736835E-02    -1.07276         1.67541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84372289     iterations=    11 aa      1.51076        -1.09192         1.81983    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07938419     iterations=    10 aa     0.847062       -0.315146        0.112892    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18408783     iterations=    13 aa     -2.32465        -1.43082         1.23393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18408783     iterations=    16 aa     0.261939       -0.846561       -0.799948    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.61910178     iterations=     7 aa     0.893247        0.379935       -0.715500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74971979     iterations=     7 aa     0.179374        0.424424        0.333946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83955818     iterations=     7 aa     0.127140        -1.34062       -0.152391    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.61910178     iterations=    16 aa     -1.46986        -1.62890        0.525582E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.61910178     iterations=     8 aa    -0.111958         1.06859         1.62108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77293723     iterations=     9 aa    -0.462283        0.310256       -0.417896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18408783     iterations=     8 aa     0.956807E-02   -0.934833        -1.33837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83675136     iterations=     7 aa    -0.972034        -1.52873       -0.284986    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18408783     iterations=    10 aa     0.728974       -0.475690        0.497004    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.52830825     iterations=    10 aa     -2.78660       -0.800914        0.279823    
guidesymopt> BEST orientation guidesym value     -23.61910178     for aa     0.8259689051        -1.517166834        -3.225113525     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3947927     RMS=    0.7284245346E-02
guidesymcheck> mean and sd:         0.0917929561        0.2955874369 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.4575804544        1.4575804544       -2.4238874498
      51        1.7118147791        1.7118147791       -2.8626984727
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73566 E=     -121.8394551950 steps=   50 RMS= 0.70196E-02                               t=     4357.7
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73567 E=     -122.2492771571 steps=   54 RMS= 0.70815E-02                               t=     4357.8
guidesymcheck> mean and sd:         0.0979717805        0.3107745970 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.5519371997        3.0095176540       -3.0020420683
      49        1.6394986913        1.6968356159       -2.9247556205
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73568 E=     -121.6984378746 steps=   32 RMS= 0.63599E-02                               t=     4357.8
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73569 E=     -122.0812218650 steps=   46 RMS= 0.71344E-02                               t=     4357.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73570 E=    -122.097673510490     steps=   70 RMS= 0.77442E-02 Markov E=    -122.394792719395     t=     4357.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73571 E=    -122.369991632053     steps=   79 RMS= 0.47474E-02 Markov E=    -122.394792719395     t=     4357.9
guidesymopt> initial guidesym value for identity orientation=    -19.66452321    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18263347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02602088     iterations=     7 aa     0.617460        -2.29655       -0.208921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15013447     iterations=    10 aa      2.24120        0.356296       -0.528112    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15013447     iterations=    15 aa      1.69057         1.43442        0.668818E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74018347     iterations=    11 aa     0.101134         1.21921        0.510820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78753833     iterations=     8 aa      1.25122        0.699640        0.853702    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24816667     iterations=    11 aa    -0.799475        0.696549        0.319175    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.42003335     iterations=    16 aa     -2.32262        0.982703        -1.20242    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15013447     iterations=    18 aa     -1.01631        0.427207        -1.90741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82045042     iterations=     9 aa     0.245933        -1.52977        0.651635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15013447     iterations=    12 aa      2.32823       -0.545782       -0.914183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24816667     iterations=    10 aa      2.04452         1.86964         1.61132    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88526003     iterations=    13 aa     0.862787         2.08792         1.85645    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64391332     iterations=     6 aa    -0.118526       -0.437987        -2.84260    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73031333     iterations=    12 aa      1.59371         1.44815       -0.756961    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78753833     iterations=    17 aa    -0.112051        -2.04792        -2.48222    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.42003335     iterations=    10 aa      1.08488       -0.191397        -1.74978    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.42003335     iterations=    34 aa     0.586864        0.751333        0.230002    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71686701     iterations=     8 aa     -1.89718       -0.210030        0.737260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15013447     iterations=    20 aa    -0.878627       -0.326624       -0.532351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73298491     iterations=     9 aa      2.33852         1.34026        0.598266    
guidesymopt> BEST orientation guidesym value     -23.42003335     for aa      1.084884944       -0.1913968393        -1.749782107     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3699916     RMS=    0.4747353114E-02
guidesymcheck> mean and sd:         0.1327532006        0.3925028845 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      36        1.4470463563        1.4470463563       -2.5135862890
      49        1.6015658276        1.6015658276       -2.9134878917
      51        2.2221926327        2.2221926327       -3.2084614569
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73572 E=     -121.8399600076 steps=   55 RMS= 0.45873E-02                               t=     4358.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73573 E=     -121.7920769757 steps=   64 RMS= 0.64638E-02                               t=     4358.0
guidesymcheck> mean and sd:         0.1382001553        0.4034500295 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      36        1.5254863411        2.9725326974       -2.7987066912
      49        1.6030529463        3.2046187739       -2.9776705774
      51        2.2027702565        4.4249628892       -2.8808978556
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73574 E=     -121.8731903586 steps=   37 RMS= 0.73770E-02                               t=     4358.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73575 E=     -122.1224871564 steps=   52 RMS= 0.65256E-02                               t=     4358.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73576 E=    -119.938395504472     steps=  106 RMS= 0.68481E-02 Markov E=    -122.369991632053     t=     4358.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73577 E=    -122.369730278282     steps=   69 RMS= 0.75104E-02 Markov E=    -122.369991632053     t=     4358.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73578 E=    -122.042439711887     steps=  121 RMS= 0.68690E-02 Markov E=    -122.369730278282     t=     4358.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73579 E=    -122.379571095480     steps=   57 RMS= 0.59473E-02 Markov E=    -122.369730278282     t=     4358.3
guidesymopt> initial guidesym value for identity orientation=    -19.64272795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22694039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09353668     iterations=     6 aa     0.843338        0.659482        -2.56941    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22317095     iterations=    18 aa      2.29414       -0.832804        -1.02772    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76694643     iterations=    11 aa     -2.39873        -1.29035       -0.317368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21138359     iterations=    12 aa      1.37125        -1.56658        0.515318E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09353668     iterations=     8 aa    -0.904740        0.104709         1.85675    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98522861     iterations=    19 aa    -0.495109        0.206877       -0.157550E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83851665     iterations=    11 aa     -2.55797        -1.71080       -0.463581    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83851665     iterations=    17 aa     0.447687        0.201928        -3.23699    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98377264     iterations=     7 aa    -0.209843         2.93911        0.339220    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.68490769     iterations=     8 aa     -2.33413        0.940948        -1.18999    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.68490769     iterations=    19 aa     -1.20492        -1.84351        0.229597    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01434990     iterations=    21 aa    -0.846137         1.24772        -1.26144    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98377264     iterations=    12 aa    -0.269161       -0.116722       -0.631329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98377264     iterations=    10 aa     -3.33667       -0.481875        0.269858    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21138359     iterations=    11 aa     -2.27200        -1.58605        -1.61990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76694643     iterations=    11 aa     0.335301        0.323218       -0.483022    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98377264     iterations=    10 aa     -2.11764         2.28422        0.452344    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.68490769     iterations=    11 aa    -0.104544        -2.31558        0.800908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22694039     iterations=    11 aa    -0.289993         2.31765       -0.589393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01434990     iterations=    15 aa      1.16098        -2.66100         2.85099    
guidesymopt> BEST orientation guidesym value     -23.68490769     for aa     -2.334132112        0.9409479365        -1.189986220     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3795711     RMS=    0.5947333290E-02
guidesymcheck> mean and sd:         0.0972562660        0.3145406029 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.5697375141        1.5697375141       -2.4456315637
      49        1.6804407675        1.6804407675       -2.9267009841
guidesymcheck> suggest replacing atom       49 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73580 E=     -121.6908959059 steps=   41 RMS= 0.68117E-02                               t=     4358.3
guidesymcheck> suggest replacing atom       36 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73581 E=     -122.2496268505 steps=   78 RMS= 0.75008E-02                               t=     4358.4
guidesymcheck> mean and sd:         0.0902819497        0.2941533411 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.4916015945        3.0613391086       -2.7537797289
      51        1.6605127942        1.7116507191       -3.0298910487
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73582 E=     -121.8396497964 steps=   53 RMS= 0.51221E-02                               t=     4358.4
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73583 E=     -122.0079915188 steps=   40 RMS= 0.77806E-02                               t=     4358.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73584 E=    -122.158589847815     steps=   83 RMS= 0.57474E-02 Markov E=    -122.379571095480     t=     4358.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73585 E=    -121.770459063559     steps=   67 RMS= 0.58585E-02 Markov E=    -122.379571095480     t=     4358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73586 E=    -122.379009536657     steps=   44 RMS= 0.79855E-02 Markov E=    -122.379571095480     t=     4358.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73587 E=    -121.461802633973     steps=  100 RMS= 0.57517E-02 Markov E=    -122.379009536657     t=     4358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73588 E=    -122.380139388756     steps=   99 RMS= 0.66320E-02 Markov E=    -122.379009536657     t=     4358.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73589 E=    -122.519876418706     steps=  112 RMS= 0.68818E-02 Markov E=    -122.380139388756     t=     4358.7
guidesymopt> initial guidesym value for identity orientation=    -19.66839991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95382898    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90203485     iterations=    13 aa     -2.01730        0.807633         2.03474    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -24.09248019     iterations=    16 aa     0.182444        0.993483         1.11222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25886570     iterations=     8 aa    -0.865597       -0.367768       -0.410984    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -24.09248019     iterations=    21 aa     -2.30061         1.09042        -1.23787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16677609     iterations=    10 aa      1.03881        0.301956         2.15888    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12774247     iterations=    10 aa      1.64218        0.960477         1.07270    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25886570     iterations=    13 aa     0.411620         2.30772        0.822491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16677609     iterations=     9 aa     -2.35149        0.422131        0.716484    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.09248019     iterations=    19 aa     -1.25551        -1.80078        0.200356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15901758     iterations=    11 aa      1.22007        -1.63866       -0.887511E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15901758     iterations=    16 aa     -1.25027        -1.04181         2.65477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74496607     iterations=    15 aa     0.912777       -0.508463         2.37215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15901758     iterations=    16 aa      2.18057       -0.167905        0.945619    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78538298     iterations=    13 aa    -0.564140        -1.60017       -0.352006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74496607     iterations=     8 aa     -2.94200        0.349004         1.24190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25886570     iterations=     9 aa    -0.221245       -0.990718         1.33996    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90203485     iterations=     9 aa     0.350914         1.59144        0.670190E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15901758     iterations=    12 aa      1.90966         2.00749         1.68989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72416422     iterations=     7 aa      1.47506        0.476158         1.36787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15901758     iterations=     7 aa    -0.693956        -2.18519        -1.19633    
guidesymopt> BEST orientation guidesym value     -24.09248019     for aa     -2.300610709         1.090421039        -1.237866617     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.5198764     RMS=    0.6881777885E-02
guidesymcheck> mean and sd:         0.0685504006        0.2959103682 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      17        1.0681211477        1.0681211477       -3.3821713349
      36        1.4936705970        1.4936705970       -2.0045348385
      49        1.5903643738        1.5903643738       -3.3990286223
guidesymcheck> suggest replacing atom       49 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73590 E=     -121.9084614866 steps=   62 RMS= 0.50244E-02                               t=     4358.8
guidesymcheck> suggest replacing atom       17 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73591 E=     -122.5202021708 steps=   22 RMS= 0.48041E-02                               t=     4358.8
guidesymcheck> mean and sd:         0.0632566456        0.2695543484 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      17        1.0787838679        2.1469050155       -3.3879697886
      51        1.3660207218        1.3790132782       -3.2469122674
      36        1.3685512091        2.8622218062       -2.0028054988
guidesymcheck> suggest replacing atom       36 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73592 E=     -122.2948131578 steps=   89 RMS= 0.68694E-02                               t=     4358.8
guidesymcheck> suggest replacing atom       17 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73593 E=     -121.6798324747 steps=   41 RMS= 0.60860E-02                               t=     4358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73594 E=    -121.680179937118     steps=   43 RMS= 0.63183E-02 Markov E=    -122.519876418706     t=     4358.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73595 E=    -122.520247494985     steps=  138 RMS= 0.48951E-02 Markov E=    -122.519876418706     t=     4359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73596 E=    -122.520170336432     steps=   61 RMS= 0.41983E-02 Markov E=    -122.520247494985     t=     4359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73597 E=    -122.519437089498     steps=   47 RMS= 0.75943E-02 Markov E=    -122.520170336432     t=     4359.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73598 E=    -122.519553928346     steps=   80 RMS= 0.67474E-02 Markov E=    -122.519437089498     t=     4359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73599 E=    -122.519190354649     steps=   61 RMS= 0.65977E-02 Markov E=    -122.519553928346     t=     4359.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73600 E=    -121.543468228819     steps=   54 RMS= 0.54095E-02 Markov E=    -122.519190354649     t=     4359.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73601 E=    -121.292747153830     steps=   70 RMS= 0.73072E-02 Markov E=    -122.519190354649     t=     4359.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73602 E=    -121.380286831853     steps=   84 RMS= 0.72661E-02 Markov E=    -122.519190354649     t=     4359.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73603 E=    -122.519877208810     steps=   52 RMS= 0.70064E-02 Markov E=    -122.519190354649     t=     4359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73604 E=    -122.081222974306     steps=   65 RMS= 0.72282E-02 Markov E=    -122.519877208810     t=     4359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73605 E=    -121.669859237830     steps=   55 RMS= 0.62184E-02 Markov E=    -122.519877208810     t=     4359.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73606 E=    -122.519662872763     steps=   77 RMS= 0.52789E-02 Markov E=    -122.519877208810     t=     4359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73607 E=    -122.520076560531     steps=   53 RMS= 0.62459E-02 Markov E=    -122.519662872763     t=     4359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73608 E=    -122.520087039150     steps=   50 RMS= 0.51473E-02 Markov E=    -122.520076560531     t=     4359.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73609 E=    -122.334529631470     steps=   62 RMS= 0.55352E-02 Markov E=    -122.520087039150     t=     4359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73610 E=    -122.520063008418     steps=   47 RMS= 0.59982E-02 Markov E=    -122.520087039150     t=     4359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73611 E=    -121.156766660771     steps=   79 RMS= 0.56991E-02 Markov E=    -122.520063008418     t=     4359.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73612 E=    -122.519948818259     steps=   99 RMS= 0.67570E-02 Markov E=    -122.520063008418     t=     4359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73613 E=    -120.952809147683     steps=   66 RMS= 0.73667E-02 Markov E=    -122.519948818259     t=     4359.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73614 E=    -121.042162616217     steps=  128 RMS= 0.72514E-02 Markov E=    -122.519948818259     t=     4359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73615 E=    -122.519849839492     steps=   46 RMS= 0.72755E-02 Markov E=    -122.519948818259     t=     4359.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73616 E=    -121.606425891851     steps=   59 RMS= 0.67277E-02 Markov E=    -122.519849839492     t=     4359.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73617 E=    -121.390703753158     steps=  111 RMS= 0.58662E-02 Markov E=    -122.519849839492     t=     4359.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73618 E=    -122.520038160271     steps=   52 RMS= 0.60103E-02 Markov E=    -122.519849839492     t=     4359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73619 E=    -122.520383715474     steps=   77 RMS= 0.33099E-02 Markov E=    -122.520038160271     t=     4359.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73620 E=    -121.638874001821     steps=   91 RMS= 0.61821E-02 Markov E=    -122.520383715474     t=     4360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73621 E=    -121.227398970678     steps=   73 RMS= 0.70397E-02 Markov E=    -122.520383715474     t=     4360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73622 E=    -122.519270926699     steps=   65 RMS= 0.77185E-02 Markov E=    -122.520383715474     t=     4360.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73623 E=    -120.892902449668     steps=   50 RMS= 0.48876E-02 Markov E=    -122.519270926699     t=     4360.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73624 E=    -120.238491274313     steps=   82 RMS= 0.63103E-02 Markov E=    -122.519270926699     t=     4360.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73625 E=    -121.519926941458     steps=   81 RMS= 0.67177E-02 Markov E=    -122.519270926699     t=     4360.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73626 E=    -121.400666212977     steps=   60 RMS= 0.77177E-02 Markov E=    -122.519270926699     t=     4360.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73627 E=    -121.990377295404     steps=   90 RMS= 0.73370E-02 Markov E=    -122.519270926699     t=     4360.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73628 E=    -121.921064841874     steps=   71 RMS= 0.73133E-02 Markov E=    -122.519270926699     t=     4360.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73629 E=    -121.759792327368     steps=   86 RMS= 0.54123E-02 Markov E=    -122.519270926699     t=     4360.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73630 E=    -122.520006688226     steps=   57 RMS= 0.60870E-02 Markov E=    -122.519270926699     t=     4360.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73631 E=    -120.621384875566     steps=   76 RMS= 0.67783E-02 Markov E=    -122.520006688226     t=     4360.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73632 E=    -122.520122465283     steps=   58 RMS= 0.57132E-02 Markov E=    -122.520006688226     t=     4360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73633 E=    -122.519963982561     steps=   56 RMS= 0.57388E-02 Markov E=    -122.520122465283     t=     4360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73634 E=    -121.860921117553     steps=   60 RMS= 0.67183E-02 Markov E=    -122.519963982561     t=     4360.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73635 E=    -122.519738772185     steps=   44 RMS= 0.79036E-02 Markov E=    -122.519963982561     t=     4360.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73636 E=    -122.520146752116     steps=   59 RMS= 0.57961E-02 Markov E=    -122.519738772185     t=     4360.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73637 E=    -122.519746545836     steps=   44 RMS= 0.67508E-02 Markov E=    -122.520146752116     t=     4360.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73638 E=    -122.519943133656     steps=   73 RMS= 0.53299E-02 Markov E=    -122.519746545836     t=     4360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73639 E=    -122.519806324370     steps=   63 RMS= 0.63632E-02 Markov E=    -122.519943133656     t=     4360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73640 E=    -122.519731169174     steps=   47 RMS= 0.73021E-02 Markov E=    -122.519806324370     t=     4360.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73641 E=    -122.519321243089     steps=   51 RMS= 0.76783E-02 Markov E=    -122.519731169174     t=     4360.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73642 E=    -122.034369757929     steps=   79 RMS= 0.72999E-02 Markov E=    -122.519321243089     t=     4360.8
guidesymopt> initial guidesym value for identity orientation=    -19.86714867    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.75224684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96404852     iterations=     9 aa     -1.20149        -2.79435       -0.872879    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65207825     iterations=     7 aa     0.678291         1.68438         2.54359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13307300     iterations=    14 aa      1.27523         1.49212        -1.28610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.75224684     iterations=     8 aa    -0.844222         1.06132         2.59204    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81750150     iterations=    17 aa     -1.22868        -1.68364        -2.51035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96404852     iterations=    14 aa     0.979112        -2.52541       -0.577375    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13216950     iterations=     8 aa    -0.407815         2.11892         1.22086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27711279     iterations=    21 aa     -2.26683         2.15927        0.407101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18336205     iterations=     8 aa     -1.25918        0.611151       -0.423675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13307300     iterations=    13 aa    -0.712822         1.62118        0.296576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96404852     iterations=    16 aa    -0.573067       -0.197948         1.35538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10924289     iterations=    20 aa      2.12767       -0.119212        0.840116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13307300     iterations=    13 aa     -2.36856       -0.498632         1.99783    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.75224684     iterations=    13 aa     0.934915        0.325901       -0.843707    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.44462491     iterations=     9 aa     0.249835       -0.173625        -1.29118    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.75224684     iterations=    14 aa     0.527931        0.806351        0.363754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13307300     iterations=    12 aa     -2.34702       -0.388998         1.96157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13538485     iterations=     7 aa     0.583279        0.815559        -2.04275    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13307300     iterations=     6 aa     -1.87310       -0.517598        -2.35022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96404852     iterations=    11 aa      2.49803        0.970365        0.516230    
guidesymopt> BEST orientation guidesym value     -23.75224684     for aa    -0.8442215497         1.061324355         2.592041873     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0343698     RMS=    0.7299879578E-02
guidesymcheck> mean and sd:         0.0713467353        0.2361738021 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      11        0.8903796414        0.8903796414       -3.6639700389
      36        1.5182737456        1.5182737456       -1.9943186319
guidesymcheck> suggest replacing atom       36 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73643 E=     -121.9132583114 steps=   44 RMS= 0.49259E-02                               t=     4360.9
guidesymcheck> suggest replacing atom       11 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73644 E=     -120.6387445681 steps=   56 RMS= 0.78091E-02                               t=     4360.9
guidesymcheck> mean and sd:         0.0712931860        0.2335732296 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        0.9012153211        0.9044494311       -3.6432650703
      36        1.4671933531        2.9854670987       -2.0954585500
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73645 E=     -121.9128755873 steps=   49 RMS= 0.69749E-02                               t=     4360.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73646 E=     -121.0743259440 steps=   58 RMS= 0.57858E-02                               t=     4361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73647 E=    -120.348501433628     steps=   65 RMS= 0.56255E-02 Markov E=    -122.034369757929     t=     4361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73648 E=    -121.322008897526     steps=   72 RMS= 0.67082E-02 Markov E=    -122.034369757929     t=     4361.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73649 E=    -122.034620280904     steps=   68 RMS= 0.72385E-02 Markov E=    -122.034369757929     t=     4361.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73650 E=    -121.597051809680     steps=   66 RMS= 0.71474E-02 Markov E=    -122.034620280904     t=     4361.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73651 E=    -122.033940547842     steps=   47 RMS= 0.67591E-02 Markov E=    -122.034620280904     t=     4361.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73652 E=    -122.034929524550     steps=   48 RMS= 0.37718E-02 Markov E=    -122.033940547842     t=     4361.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73653 E=    -122.034251421524     steps=   56 RMS= 0.70297E-02 Markov E=    -122.034929524550     t=     4361.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73654 E=    -120.331193747451     steps=  100 RMS= 0.72513E-02 Markov E=    -122.034251421524     t=     4361.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73655 E=    -121.637905519249     steps=   90 RMS= 0.71065E-02 Markov E=    -122.034251421524     t=     4361.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73656 E=    -121.134706143196     steps=   85 RMS= 0.67426E-02 Markov E=    -122.034251421524     t=     4361.4
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73657 E=    -122.034627814217     steps=   47 RMS= 0.71845E-02 Markov E=    -122.034251421524     t=     4361.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73658 E=    -121.939267390663     steps=   53 RMS= 0.67469E-02 Markov E=    -122.034627814217     t=     4361.4
guidesymopt> initial guidesym value for identity orientation=    -19.77266430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10096781    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00224300     iterations=     7 aa      1.41769         1.04531         2.49045    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00670309     iterations=    11 aa      2.02143         1.05684       -0.410717    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.10738309     iterations=    11 aa     0.845491        -1.87324        -1.31399    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.00222746     iterations=    13 aa     -1.21349         2.90578        -1.51117    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.00222746     iterations=    11 aa     0.433201        0.871099        0.598043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56750077     iterations=     8 aa     0.250077E-01    0.463663         2.92873    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10738309     iterations=    11 aa    -0.968632         1.00488        -1.06435    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61893389     iterations=    11 aa    -0.733865E-02    -1.59542        -1.72746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04701716     iterations=    14 aa     -1.70565        0.827735         1.33839    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61893389     iterations=    12 aa    -0.678674         1.77219       -0.963429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37307691     iterations=     9 aa      2.41416         1.25601        0.606742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87512602     iterations=    11 aa      1.42236        -1.47518       -0.132748    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.00222746     iterations=    16 aa     0.722062        -2.35270         1.12807    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61893389     iterations=    14 aa     0.916195         1.79689         2.50810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93236278     iterations=    11 aa    -0.139705         2.15299        0.829844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04701716     iterations=     7 aa      1.04913        -1.09511        0.924482    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60423679     iterations=     9 aa      1.06276       -0.788404         2.08512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06048676     iterations=    14 aa     -1.18357         2.02802       -0.637421    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60423679     iterations=     8 aa    -0.487171         2.07694        0.573750    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10738309     iterations=    10 aa      1.83264        0.129491E-01    0.254053    
guidesymopt> BEST orientation guidesym value     -23.00222746     for aa     -1.213491864         2.905783008        -1.511167715     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9392674     RMS=    0.6746921942E-02
guidesymcheck> mean and sd:         0.1688446608        0.3762558647 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.3084179900        1.3084179900       -3.7422244066
      17        2.0388268386        2.0388268386       -3.2455070564
guidesymcheck> suggest replacing atom       17 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73659 E=     -121.4466254306 steps=   82 RMS= 0.66481E-02                               t=     4361.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73660 E=     -121.2494573404 steps=  117 RMS= 0.51436E-02                               t=     4361.6
guidesymcheck> mean and sd:         0.1591443791        0.3447404511 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      45        1.2070205182        2.0288929759       -3.7218796521
      63        1.3446425996        1.3673772401       -3.6891217236
      36        1.6745572823        2.5531479232       -2.1482438760
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73661 E=     -121.4201621862 steps=   88 RMS= 0.32724E-02                               t=     4361.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73662 E=     -120.5401834303 steps=   62 RMS= 0.68716E-02                               t=     4361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73663 E=    -120.701549521962     steps=  101 RMS= 0.74625E-02 Markov E=    -121.939267390663     t=     4361.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73664 E=    -122.076351675110     steps=   83 RMS= 0.69324E-02 Markov E=    -121.939267390663     t=     4361.8
guidesymopt> initial guidesym value for identity orientation=    -19.77564162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09755533    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.98505888     iterations=    16 aa    -0.694775         1.08590         2.44350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09625465     iterations=    14 aa     -1.55069         1.78864         1.72760    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50968411     iterations=    11 aa     0.102750         2.06243        -1.48793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06449105     iterations=    17 aa      2.41046        -1.04159        -1.23475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09625465     iterations=    26 aa    -0.492556        -1.19413        0.494143    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80571289     iterations=     8 aa      1.21410         1.77983        -1.19580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19073444     iterations=     8 aa      1.49754        -1.82086        0.128082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04646544     iterations=     9 aa    -0.282826       -0.876182E-01    -2.17933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04646544     iterations=     8 aa     -3.15507       -0.549431        0.363928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93590177     iterations=    17 aa    -0.721759        -1.28446       -0.481487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09755533     iterations=    14 aa      1.10490        0.156519         1.74668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85200369     iterations=    10 aa     0.921598         2.32501        0.614611    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00619062     iterations=    11 aa     -2.25296       -0.143569        0.706823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06449105     iterations=     8 aa     0.685381       -0.982317         2.35696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19073444     iterations=     7 aa      2.38393       -0.658253        0.696172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50968411     iterations=    16 aa      1.42787        0.242200E-01    0.918089    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50968411     iterations=    14 aa     0.338856        -1.46533        -1.33778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04646544     iterations=    17 aa     0.492024E-01   -0.241257        0.747492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05159302     iterations=     8 aa      1.39183       -0.895207         1.21713    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09755533     iterations=     8 aa     0.410450       -0.888876       -0.589872    
guidesymopt> BEST orientation guidesym value     -22.98505888     for aa    -0.6947746360         1.085900534         2.443497166     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0763517     RMS=    0.6932365834E-02
guidesymcheck> mean and sd:         0.1770810160        0.3541406333 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6525241615        1.6525241615       -1.9803722473
guidesymcheck> mean and sd:         0.1898485968        0.3975686900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.0353835300        2.8846149793       -3.3176201203
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73665 E=    -122.076259698489     steps=   67 RMS= 0.78605E-02 Markov E=    -122.076351675110     t=     4361.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73666 E=    -122.021282750149     steps=   60 RMS= 0.55049E-02 Markov E=    -122.076259698489     t=     4361.9
guidesymopt> initial guidesym value for identity orientation=    -19.73010954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94830001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.07781481     iterations=    10 aa    -0.192909        -2.29161        0.773901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36828387     iterations=     8 aa      1.67967        -2.03067       -0.342088    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.07781481     iterations=    29 aa     0.662216        -1.81552        -3.38828    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.07781481     iterations=    10 aa     0.213905E-01     1.05058         1.41159    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.07781481     iterations=    16 aa      1.04448        0.339601E-01    -1.37093    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99888987     iterations=    11 aa     -2.98871        0.808101        0.367660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69080079     iterations=     8 aa      1.66184         1.40183       -0.745177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08770611     iterations=     8 aa      2.60850        0.185449        0.932746    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99888987     iterations=    11 aa      1.94819        -2.65817       -0.281056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02428564     iterations=    14 aa    -0.745868       -0.801954       -0.240645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08770611     iterations=     8 aa     -2.97450       -0.922684        -1.22067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36828387     iterations=     9 aa      2.18557         1.74886        0.690993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96853732     iterations=     9 aa      2.11841       -0.183377        0.736490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50951807     iterations=    10 aa      1.44473        0.202961         1.11314    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01814177     iterations=     9 aa      1.87933       -0.193382         1.84815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54501093     iterations=    10 aa    -0.144084         3.06354       -0.428112    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.07781481     iterations=     9 aa     0.835636        0.484895       -0.469152    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86599287     iterations=     6 aa      2.18822        -1.62580        -1.13119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95949281     iterations=     9 aa    -0.738713        -1.52340         2.10831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01814177     iterations=     9 aa     0.733907        -1.35809        0.395676    
guidesymopt> BEST orientation guidesym value     -23.07781481     for aa      1.044476165        0.3396005730E-01    -1.370928305     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0212828     RMS=    0.5504883334E-02
guidesymcheck> mean and sd:         0.1606562591        0.3480222006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.6338481388        1.6338481388       -2.0022452101
guidesymcheck> mean and sd:         0.1737696136        0.3974785403 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.1227339792        2.9707084406       -3.2969594156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73667 E=    -122.076984396375     steps=   66 RMS= 0.31754E-02 Markov E=    -122.021282750149     t=     4361.9
guidesymopt> initial guidesym value for identity orientation=    -19.78254062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26309867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58986927     iterations=    12 aa      2.51083        0.802359E-01     1.74324    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26309867     iterations=    11 aa    -0.269838        0.731691       -0.336053    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12036056     iterations=    11 aa     -1.33675        0.164528        0.840568E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96746921     iterations=    13 aa     0.901340       -0.108081        0.588237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.97351331     iterations=    17 aa     -1.80064         2.25262        -1.47651    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78372450     iterations=    10 aa     -2.59353       -0.644485        0.697176    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26309867     iterations=     9 aa    -0.793399E-01    0.795521       -0.817134    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10101048     iterations=    11 aa     -1.96564         1.06207        0.445174    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90792722     iterations=    15 aa     -1.47402         1.43282        -1.31311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09526216     iterations=    13 aa      2.45989       -0.830190        0.460110E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12036056     iterations=    26 aa     -1.06310        0.918556       -0.906328    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12166317     iterations=    11 aa     0.917291       -0.920691         2.68627    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.97351331     iterations=    11 aa     -2.36596        0.543698        -1.05713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11454702     iterations=    10 aa     -1.02191        -1.22835         2.78326    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11454702     iterations=     8 aa      1.17473        -1.75767       -0.298501    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96746921     iterations=    10 aa     0.932674        0.251864         1.29708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09526216     iterations=    11 aa    -0.357347        0.443281       -0.981000    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10101048     iterations=     9 aa     0.800127       -0.527486        0.579499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24232077     iterations=    11 aa    -0.973424       -0.808778       -0.284891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26309867     iterations=    10 aa    -0.791850        0.280619         1.32403    
guidesymopt> BEST orientation guidesym value     -22.97351331     for aa     -2.365963992        0.5436976654        -1.057134879     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0769844     RMS=    0.3175406696E-02
guidesymcheck> mean and sd:         0.1899856501        0.3943230884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9891565231        1.9891565231       -3.3225929670
guidesymcheck> mean and sd:         0.1792797835        0.3576092494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6380986555        2.5125565599       -1.9836858989
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73668 E=    -120.921922020598     steps=   66 RMS= 0.65971E-02 Markov E=    -122.076984396375     t=     4362.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73669 E=    -121.256237917407     steps=   70 RMS= 0.51488E-02 Markov E=    -122.076984396375     t=     4362.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73670 E=    -121.705494247572     steps=   58 RMS= 0.67613E-02 Markov E=    -122.076984396375     t=     4362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73671 E=    -120.564651680007     steps=   61 RMS= 0.60438E-02 Markov E=    -122.076984396375     t=     4362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73672 E=    -122.076861468863     steps=   46 RMS= 0.38028E-02 Markov E=    -122.076984396375     t=     4362.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73673 E=    -119.673084577224     steps=  115 RMS= 0.78396E-02 Markov E=    -122.076861468863     t=     4362.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73674 E=    -121.781620895816     steps=   51 RMS= 0.61872E-02 Markov E=    -122.076861468863     t=     4362.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73675 E=    -122.076538662253     steps=   61 RMS= 0.56681E-02 Markov E=    -122.076861468863     t=     4362.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73676 E=    -122.076401011325     steps=   72 RMS= 0.62305E-02 Markov E=    -122.076538662253     t=     4362.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73677 E=    -122.076790436024     steps=   64 RMS= 0.44976E-02 Markov E=    -122.076401011325     t=     4362.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73678 E=    -122.076540297153     steps=  137 RMS= 0.56768E-02 Markov E=    -122.076790436024     t=     4362.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73679 E=    -121.641425351937     steps=   57 RMS= 0.45528E-02 Markov E=    -122.076540297153     t=     4362.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73680 E=    -120.047018390393     steps=   82 RMS= 0.59792E-02 Markov E=    -122.076540297153     t=     4362.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73681 E=    -121.454205270406     steps=   79 RMS= 0.75777E-02 Markov E=    -122.076540297153     t=     4362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73682 E=    -122.076238146937     steps=   49 RMS= 0.62639E-02 Markov E=    -122.076540297153     t=     4362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73683 E=    -122.075351217829     steps=   47 RMS= 0.79375E-02 Markov E=    -122.076238146937     t=     4362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73684 E=    -122.076428363306     steps=   48 RMS= 0.57722E-02 Markov E=    -122.075351217829     t=     4362.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73685 E=    -120.561680805033     steps=   70 RMS= 0.44986E-02 Markov E=    -122.076428363306     t=     4362.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73686 E=    -121.261842120566     steps=  151 RMS= 0.79447E-02 Markov E=    -122.076428363306     t=     4362.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73687 E=    -121.306479181027     steps=   68 RMS= 0.76822E-02 Markov E=    -122.076428363306     t=     4362.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73688 E=    -122.020805312242     steps=   68 RMS= 0.78898E-02 Markov E=    -122.076428363306     t=     4362.9
guidesymopt> initial guidesym value for identity orientation=    -19.75853558    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03352779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92313364     iterations=     8 aa      1.38946         1.24150       -0.225428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87246140     iterations=     7 aa    -0.749319        0.174136E-01    -1.62133    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63894608     iterations=    12 aa     0.977228         1.74105         2.45696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91202620     iterations=     7 aa      2.45287       -0.723173         1.04883    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16430953     iterations=    11 aa    -0.502103        -2.48979        -1.93009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11147548     iterations=     9 aa    -0.134795       -0.197215       -0.831836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01982763     iterations=     9 aa     0.222867        -1.25704       -0.869774    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11147548     iterations=    20 aa     0.394032E-02   -0.233507        0.395398    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.63894608     iterations=    21 aa     0.666290        -1.26289       -0.930794    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.63894608     iterations=    16 aa     0.799018         2.14115        -1.83015    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49439497     iterations=     7 aa    -0.564547       -0.265107         1.64775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01982763     iterations=     9 aa     0.947547       -0.794354        0.340920    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.98039246     iterations=    13 aa     0.351007        0.920850        0.787286    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16430953     iterations=    16 aa      1.33358        -1.41144       -0.899344    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.98039246     iterations=     8 aa     -1.15592        0.988160         2.91913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49439497     iterations=    11 aa      1.90633         2.14292        0.773216    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63894608     iterations=    13 aa      1.41483       -0.368573E-01    0.836754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08907982     iterations=     9 aa     -1.15913         1.28984        0.790873    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02178717     iterations=    10 aa     -2.23343       -0.817421         1.00768    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.98039246     iterations=    13 aa     0.869909        0.435046       -0.581005    
guidesymopt> BEST orientation guidesym value     -22.98039246     for aa     0.8699088521        0.4350457476       -0.5810049988     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.0208053     RMS=    0.7889821243E-02
guidesymcheck> mean and sd:         0.1676566215        0.3421828249 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.2147192610        1.2147192610       -3.7677200457
      36        1.6121474179        1.6121474179       -1.9981924312
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73689 E=     -121.8388515353 steps=   67 RMS= 0.78935E-02                               t=     4362.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73690 E=     -119.8262775774 steps=   33 RMS= 0.62566E-02                               t=     4363.0
guidesymcheck> mean and sd:         0.1741092086        0.3801425795 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.1134398635        2.9632024864       -3.0215748671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73691 E=    -119.233461286200     steps=   65 RMS= 0.66010E-02 Markov E=    -122.020805312242     t=     4363.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73692 E=    -119.980027056750     steps=   62 RMS= 0.77797E-02 Markov E=    -122.020805312242     t=     4363.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73693 E=    -119.828280644917     steps=   73 RMS= 0.63129E-02 Markov E=    -122.020805312242     t=     4363.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73694 E=    -121.939835922928     steps=   54 RMS= 0.67175E-02 Markov E=    -122.020805312242     t=     4363.1
guidesymopt> initial guidesym value for identity orientation=    -19.77480216    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00010631    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00121960     iterations=    15 aa     0.441313         2.26464        0.538908    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.02466561     iterations=    16 aa      1.02526        -1.01407        -2.77781    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00121960     iterations=    11 aa     0.118184         2.34162        0.680674    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00121960     iterations=    13 aa      1.22762         1.88884        0.135670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43641088     iterations=    11 aa     0.907546E-01    0.738691        -2.48482    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.02466561     iterations=    15 aa     -2.14663         1.59441        -1.37299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43641088     iterations=     7 aa    -0.760117        -2.84448       -0.837181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43641088     iterations=     7 aa    -0.546500        0.132649        0.329819    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05411736     iterations=    19 aa     0.498223         1.28386         2.93625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65447515     iterations=    12 aa      1.33819        0.953610         1.85137    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10368882     iterations=    11 aa     0.848686         2.79677       -0.247814E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10413182     iterations=     9 aa     0.226372        0.833325        -1.56976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05411736     iterations=    10 aa      1.54240         2.50880        -1.36832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99765838     iterations=     9 aa    -0.193127        -2.43249       -0.958797    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.51760105     iterations=     6 aa    -0.849279       -0.256561        -2.97845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10413182     iterations=    19 aa     0.385186        0.824953        -1.88891    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66018334     iterations=    11 aa     0.646288       -0.988834         1.47561    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.02466561     iterations=    23 aa     -1.57195        -1.51620       -0.191553E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66018334     iterations=     9 aa     -1.50325        0.247065        -2.58417    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.02466561     iterations=     5 aa     0.422608E-01     1.04513         1.36774    
guidesymopt> BEST orientation guidesym value     -23.02466561     for aa      1.025255125        -1.014068326        -2.777810371     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9398359     RMS=    0.6717494331E-02
guidesymcheck> mean and sd:         0.1582809085        0.3421141930 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      45        1.2190760484        1.2190760484       -3.7811003690
      63        1.3021075329        1.3021075329       -3.7737774465
      36        1.6550142148        1.6550142148       -1.9877197536
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73695 E=     -121.8180122484 steps=   66 RMS= 0.65458E-02                               t=     4363.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73696 E=     -120.5399137706 steps=   62 RMS= 0.70055E-02                               t=     4363.2
guidesymcheck> mean and sd:         0.1691306121        0.3765151265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        2.0344606923        2.8864748227       -3.1560964881
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73697 E=    -120.329233206017     steps=   92 RMS= 0.76829E-02 Markov E=    -121.939835922928     t=     4363.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73698 E=    -121.055897684670     steps=   77 RMS= 0.78330E-02 Markov E=    -121.939835922928     t=     4363.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73699 E=    -121.938113753104     steps=   54 RMS= 0.76981E-02 Markov E=    -121.939835922928     t=     4363.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73700 E=    -121.304479571982     steps=   58 RMS= 0.72142E-02 Markov E=    -121.938113753104     t=     4363.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73701 E=    -122.076680744281     steps=   46 RMS= 0.65363E-02 Markov E=    -121.938113753104     t=     4363.4
guidesymopt> initial guidesym value for identity orientation=    -19.77284377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09070440    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.98299357     iterations=     9 aa     -2.34421        0.948352E-01   -0.886979    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07880236     iterations=    12 aa     -1.74676         1.69896         1.80382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19325701     iterations=     8 aa      2.61940        0.377538         1.00757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06669071     iterations=    18 aa      1.79390       -0.359661         1.74216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74958084     iterations=    15 aa    -0.168988         1.94417         1.98797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.65821205     iterations=     8 aa     -1.24195        0.742509        0.214169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72775398     iterations=     9 aa      2.18459       -0.295766       -0.391114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09070440     iterations=    13 aa     -2.00038        0.931365        0.428567    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89286018     iterations=    10 aa     0.527122        0.590896         2.02371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44469529     iterations=     8 aa      2.59578       -0.229757        0.223468    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02016489     iterations=    12 aa     0.716426        -1.99957       -0.654058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83705388     iterations=    10 aa     0.314847       -0.587844       -0.789796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84356187     iterations=    10 aa    -0.486484        -2.26241         1.16617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44469529     iterations=     7 aa    -0.340396       -0.776605         2.98985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54542800     iterations=     8 aa    -0.543495        -1.70754        -2.14498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06655128     iterations=    13 aa     0.106337       -0.233135         1.18711    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03131241     iterations=    12 aa    -0.806241        0.491006        0.256739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06669071     iterations=    12 aa    -0.144561        -1.53962       -0.521464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83868384     iterations=    12 aa     0.900588E-01     2.62134        0.874515    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.98299357     iterations=    20 aa     0.422895        -2.36890         1.01926    
guidesymopt> BEST orientation guidesym value     -22.98299357     for aa     -2.344213742        0.9483524490E-01   -0.8869788646     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0766807     RMS=    0.6536310168E-02
guidesymcheck> mean and sd:         0.1900995006        0.3982756001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        2.0448100791        2.0448100791       -3.3244833079
guidesymcheck> mean and sd:         0.1771914206        0.3540789123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.6544184537        2.5123819098       -1.9834758788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73702 E=    -120.674477471128     steps=   88 RMS= 0.76211E-02 Markov E=    -122.076680744281     t=     4363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73703 E=    -120.875448162368     steps=  106 RMS= 0.61082E-02 Markov E=    -122.076680744281     t=     4363.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73704 E=    -120.677964517322     steps=   82 RMS= 0.56036E-02 Markov E=    -122.076680744281     t=     4363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73705 E=    -121.110613044576     steps=   85 RMS= 0.54212E-02 Markov E=    -122.076680744281     t=     4363.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73706 E=    -121.172441199481     steps=   64 RMS= 0.37625E-02 Markov E=    -122.076680744281     t=     4363.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73707 E=    -121.437067977070     steps=   84 RMS= 0.57688E-02 Markov E=    -122.076680744281     t=     4363.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73708 E=    -122.076391161900     steps=   89 RMS= 0.70759E-02 Markov E=    -122.076680744281     t=     4363.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73709 E=    -121.029134984700     steps=   86 RMS= 0.34013E-02 Markov E=    -122.076391161900     t=     4363.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73710 E=    -121.906323011400     steps=   64 RMS= 0.63913E-02 Markov E=    -122.076391161900     t=     4363.9
guidesymopt> initial guidesym value for identity orientation=    -19.77555991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12467346    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.89668340     iterations=    13 aa     0.160015E-01    -2.33853        0.862652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04447077     iterations=     8 aa      1.03725        -1.62810        -1.13658    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55816411     iterations=     9 aa     -1.30837       -0.251414        -2.03109    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02244211     iterations=    10 aa      2.88502       -0.877648       -0.343470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33327393     iterations=     7 aa    -0.356505        0.426324       -0.997664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12066168     iterations=     8 aa    -0.311679        -2.25772        -1.25050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73784741     iterations=     8 aa     -1.55906         2.00581        0.262169    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.89668340     iterations=     9 aa      1.71929        -2.10765         1.39302    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90040455     iterations=    11 aa     -1.28362        -1.31515        0.887223    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33327393     iterations=     8 aa     -1.60561        -2.67943       -0.838265    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02220263     iterations=    13 aa    -0.150081       -0.947643         1.07057    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02220263     iterations=     8 aa     0.726464         2.14946        0.441074    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.89668340     iterations=    11 aa     0.380303        0.895961        0.721752    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.89668340     iterations=    14 aa      1.04632       -0.874024        -2.63790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44788432     iterations=     7 aa    -0.675931E-01     2.01961        -1.41402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13867530     iterations=     9 aa     -1.29582       -0.350976        -1.00967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33327393     iterations=     9 aa    -0.505699        0.166695        0.869639E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08204441     iterations=    10 aa     -1.45827       -0.917493        -1.89225    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01110278     iterations=    10 aa     -2.18406        0.874959        0.378636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04447077     iterations=     9 aa    -0.634023         1.42922        -1.57284    
guidesymopt> BEST orientation guidesym value     -22.89668340     for aa      1.719291905        -2.107646499         1.393021281     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9063230     RMS=    0.6391325286E-02
guidesymcheck> mean and sd:         0.1706050752        0.3432303082 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      62        1.2238761706        1.2238761706       -3.7979190606
      36        1.2370195823        1.2370195823       -2.2269510173
      11        1.2407185422        1.2407185422       -3.6606282422
guidesymcheck> suggest replacing atom       11 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73711 E=     -121.8104903437 steps=   77 RMS= 0.73801E-02                               t=     4363.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73712 E=     -120.0422296289 steps=   66 RMS= 0.77588E-02                               t=     4364.0
guidesymcheck> mean and sd:         0.1730517794        0.3628140736 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.3219443250        2.4386275178       -3.5650525500
      36        1.6418072865        2.8788268687       -2.0286450703
guidesymcheck> suggest replacing atom       36 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73713 E=     -121.3733915886 steps=   35 RMS= 0.59309E-02                               t=     4364.0
guidesymcheck> suggest replacing atom       22 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73714 E=     -121.9812313072 steps=   50 RMS= 0.60064E-02                               t=     4364.0
guidesymcheck> new minimum improves the energy from     -121.9063230     to     -121.9812313    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73715 E=    -121.968985747293     steps=  110 RMS= 0.59657E-02 Markov E=    -121.981231307158     t=     4364.1
guidesymopt> initial guidesym value for identity orientation=    -19.89906168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94847029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13489849     iterations=    11 aa    -0.400239        -2.89568       -0.768185    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.44049425     iterations=    24 aa      1.08617       -0.685828        -2.42817    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.44049425     iterations=    15 aa     -2.15681         1.58052        -1.36359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12526969     iterations=    20 aa    -0.706731       -0.833273       -0.889373    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00922977     iterations=     9 aa    -0.253149        -2.26787       -0.892700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17157504     iterations=    15 aa     0.315367E-02   -0.260387         1.41335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04458328     iterations=    11 aa     -1.03850        0.577424        -2.02949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17157504     iterations=    12 aa    -0.172381       -0.166376       -0.208855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12526969     iterations=    26 aa     0.686276         1.97696       -0.149283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12526969     iterations=    16 aa      1.44442         1.59645       -0.626136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07607887     iterations=    11 aa     0.606385        0.765380        -2.24084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14932564     iterations=    11 aa    -0.284870E-01    -2.27519        -1.83184    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67748206     iterations=    16 aa      1.39432        0.539709        0.200074    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94847029     iterations=    14 aa    -0.842277         2.10486         1.47496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12768847     iterations=     8 aa      1.73528       -0.144550         2.04472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75191152     iterations=    10 aa      1.50815        0.150676        -1.74185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12526969     iterations=    15 aa    -0.319356        -1.00434       -0.175516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17157504     iterations=     6 aa      2.94959        0.266458       -0.250869    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17157504     iterations=    22 aa     0.492869         2.88815        0.177698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04458328     iterations=    17 aa     -1.04567        0.524777        -1.95566    
guidesymopt> BEST orientation guidesym value     -23.44049425     for aa     -2.156807500         1.580515864        -1.363587426     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9689857     RMS=    0.5965740410E-02
guidesymcheck> mean and sd:         0.1506868490        0.3699031398 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.3255625594        1.3255625594       -3.4830670018
      56        1.3270987317        1.3270987317       -3.6834513286
guidesymcheck> suggest replacing atom       56 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73716 E=     -120.8065264013 steps=   50 RMS= 0.76358E-02                               t=     4364.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73717 E=     -121.5286616065 steps=   53 RMS= 0.76982E-02                               t=     4364.2
guidesymcheck> mean and sd:         0.1527361806        0.3763591429 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      60        1.3005466343        2.4270988484       -3.4773511135
      36        1.3270987317        2.5179554043       -1.9309134254
      49        1.3645225592        2.6900851185       -3.4476239732
guidesymcheck> suggest replacing atom       49 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73718 E=     -121.1813102885 steps=   56 RMS= 0.75636E-02                               t=     4364.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73719 E=     -121.3146401140 steps=   62 RMS= 0.74435E-02                               t=     4364.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73720 E=    -122.115748692378     steps=  112 RMS= 0.59167E-02 Markov E=    -121.968985747293     t=     4364.3
guidesymopt> initial guidesym value for identity orientation=    -19.87230238    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93231685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91479466     iterations=    20 aa      2.61733        -1.72786       -0.389473    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.36009561     iterations=    23 aa     -1.81658        -1.22554       -0.209913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73146049     iterations=     8 aa     -1.66811        0.803224       -0.799650    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93231685     iterations=    10 aa     0.691388        -2.90704       -0.633606E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08711258     iterations=    11 aa    -0.189773         2.13442         1.02496    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.36009561     iterations=     9 aa     -1.75915        -1.30126       -0.160972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36003477     iterations=    10 aa    -0.721518       -0.825752       -0.923575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93231685     iterations=     8 aa    -0.216993       -0.107744         3.04665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36003477     iterations=    15 aa      2.29282        0.632392        -1.22895    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18788778     iterations=    11 aa      2.36601         1.38745        0.593589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93231685     iterations=    18 aa     -2.52973         2.09998       -0.955003E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.47829525     iterations=     8 aa     0.450694         1.18817       -0.494119    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06079469     iterations=    12 aa    -0.874198         1.06502        -2.73684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14210422     iterations=     7 aa    -0.684399        -1.00090        -2.46540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77994047     iterations=     5 aa     -1.51700        -1.10006         1.07821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14210422     iterations=    12 aa     0.979859       -0.585927E-01     1.40713    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.36009561     iterations=    10 aa     -1.85439        -1.17257       -0.243283    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.36009561     iterations=    13 aa    -0.582727        -2.17049        0.589530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03001497     iterations=     9 aa     -1.76599         1.45024        0.364135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90435926     iterations=    16 aa     -1.39565       -0.483326        0.816350    
guidesymopt> BEST orientation guidesym value     -23.36009561     for aa     -1.854389305        -1.172569433       -0.2432825663     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1157487     RMS=    0.5916722398E-02
guidesymcheck> mean and sd:         0.0918746435        0.2026738545 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      49        0.7621494861        0.7621494861       -3.0293828510
      31        0.9525662146        0.9525662146       -3.7227945448
      17        1.0101461987        1.0101461987       -3.2354038040
guidesymcheck> suggest replacing atom       17 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73721 E=     -121.5918201594 steps=   63 RMS= 0.54049E-02                               t=     4364.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73722 E=     -122.4004438973 steps=   75 RMS= 0.43690E-02                               t=     4364.4
guidesymcheck> mean and sd:         0.0931702184        0.2092653019 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      55        0.7412175973        0.7546565946       -3.6121903889
      60        0.9525662146        1.2199596337       -3.7412312308
      22        1.1139948828        1.3777617628       -3.1191766119
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73723 E=     -122.4000964843 steps=   77 RMS= 0.53445E-02                               t=     4364.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73724 E=     -121.4760856392 steps=   50 RMS= 0.48673E-02                               t=     4364.5
guidesymcheck> new minimum improves the energy from     -122.1157487     to     -122.4004439    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73725 E=    -122.207697476289     steps=   71 RMS= 0.71892E-02 Markov E=    -122.400443897331     t=     4364.5
guidesymopt> initial guidesym value for identity orientation=    -19.85368180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.19359073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17477880     iterations=    25 aa     -1.19642         1.37521        -2.63175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91215170     iterations=     8 aa     -1.04024       -0.106019        -2.37763    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84563489     iterations=    12 aa    -0.550444        0.741179        -1.35300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94681427     iterations=     9 aa     -3.19180       -0.253117       -0.287995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13491940     iterations=     9 aa     -1.16477         1.43327        0.666725    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26226496     iterations=     9 aa     -1.77584         1.51290         1.24471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31794958     iterations=    10 aa      1.05482        0.356499         2.29546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31794958     iterations=    17 aa     -1.85344         1.35867        0.298357    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -24.19359073     iterations=    15 aa     -1.92540        -1.07136       -0.326089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13491940     iterations=    25 aa     0.838784         1.70564       -0.939643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15910782     iterations=     9 aa     -1.47579         2.68940        0.439739    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26226496     iterations=    11 aa    -0.506934         2.03740        0.559052    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -24.19359073     iterations=     8 aa     0.717879        0.634185       -0.135599    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -24.19359073     iterations=    10 aa    -0.745948         1.07620         2.47832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31794958     iterations=     9 aa     -2.43496        0.172725        0.841396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24918219     iterations=    11 aa     0.117154         2.08025        -1.57381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29550671     iterations=    12 aa    -0.748586       -0.513925        0.275753E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86524783     iterations=    11 aa     -1.04773        -1.56985        -2.17618    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15910782     iterations=    19 aa     0.743169E-02   -0.334964         1.86986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13491940     iterations=     9 aa      1.23185         1.55322        -1.22023    
guidesymopt> BEST orientation guidesym value     -24.19359073     for aa     0.7178792755        0.6341852561       -0.1355990423     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2076975     RMS=    0.7189184286E-02
guidesymcheck> mean and sd:         0.0468583850        0.2476579741 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9998253202        1.9998253202       -2.9008590306
guidesymcheck> mean and sd:         0.0489432144        0.2641051079 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1332543983        2.1396829691       -2.9591907624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73726 E=    -121.014968052331     steps=   91 RMS= 0.75841E-02 Markov E=    -122.207697476289     t=     4364.6
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73727 E=    -120.944925650123     steps=   97 RMS= 0.63521E-02 Markov E=    -122.207697476289     t=     4364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73728 E=    -121.089432836188     steps=   71 RMS= 0.71661E-02 Markov E=    -122.207697476289     t=     4364.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73729 E=    -121.936968788552     steps=  112 RMS= 0.73875E-02 Markov E=    -122.207697476289     t=     4364.8
guidesymopt> initial guidesym value for identity orientation=    -19.77604499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.19641329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03902305     iterations=    10 aa     -2.28496        0.350217        0.806663    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95972693     iterations=    11 aa     0.730551         2.09445         1.75168    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.19641329     iterations=    11 aa     0.915939        0.389024       -0.724951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13366123     iterations=     8 aa     -1.12019         1.91682        0.873406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86672516     iterations=     6 aa    -0.550385         1.07574        0.308578E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86672516     iterations=     7 aa      1.61293        -1.16437        0.646521    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.19641329     iterations=     7 aa    -0.909424E-01     1.08790         1.56492    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75384428     iterations=    10 aa     -3.05003        0.104521       -0.312803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01119651     iterations=     6 aa      2.01575         1.61026         1.60427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75383373     iterations=    16 aa     -2.04306       -0.158493        -1.87127    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91245422     iterations=     9 aa     0.313212        0.188790        -3.05102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96911247     iterations=     8 aa     -1.73968        -1.94507         1.25392    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75384428     iterations=    11 aa    -0.111877        0.218944         1.70046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75383373     iterations=     6 aa     0.931239         1.25105       -0.714904    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71271021     iterations=    11 aa     0.706357        0.664082E-01    0.510745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01119651     iterations=    18 aa     -1.22015        -1.05783         2.58030    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.73505444     iterations=    10 aa     -1.93882        -2.40777        0.851846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21891677     iterations=    10 aa     0.945346        0.768453        -2.54645    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.19641329     iterations=    15 aa    -0.995369E-01     1.08951         1.57869    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06365714     iterations=     9 aa    -0.173122E-01     1.78482       -0.310103    
guidesymopt> BEST orientation guidesym value     -23.19641329     for aa    -0.9953689303E-01     1.089506101         1.578690615     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9369688     RMS=    0.7387462098E-02
guidesymcheck> mean and sd:         0.1235083335        0.2865602070 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.1490258730        1.1490258730       -3.5873315771
      17        1.6397176159        1.6397176159       -3.3305737640
guidesymcheck> suggest replacing atom       17 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73730 E=     -122.0532601000 steps=   96 RMS= 0.56614E-02                               t=     4364.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73731 E=     -120.9406476263 steps=   65 RMS= 0.64451E-02                               t=     4364.9
guidesymcheck> mean and sd:         0.1405062486        0.3679833662 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.2671962117        1.6916905440       -3.0422830461
      28        2.3900273109        2.9042074235       -3.5086511349
guidesymcheck> suggest replacing atom       28 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73732 E=     -121.2733232010 steps=   79 RMS= 0.60226E-02                               t=     4365.0
guidesymcheck> suggest replacing atom       36 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73733 E=     -121.4069266897 steps=   49 RMS= 0.71832E-02                               t=     4365.0
guidesymcheck> new minimum improves the energy from     -121.9369688     to     -122.0532601    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73734 E=    -122.205844981487     steps=   48 RMS= 0.76421E-02 Markov E=    -122.053260100004     t=     4365.0
guidesymopt> initial guidesym value for identity orientation=    -19.91489409    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18371279    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31412477     iterations=    10 aa    -0.408048        -1.04548       -0.271134    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33240007     iterations=    11 aa    -0.468713       -0.583423         2.43444    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31412477     iterations=    13 aa      2.60027       -0.597109        -1.66960    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.15138533     iterations=     8 aa     -2.37510        0.613258        -1.10314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31412477     iterations=    13 aa      1.11495       -0.815747         2.02343    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85036958     iterations=     8 aa     0.178568       -0.401220        -1.73514    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.15138533     iterations=     9 aa     0.821709        0.500533       -0.479943    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.15138533     iterations=    14 aa    -0.181241        -2.28966        0.748802    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.15138533     iterations=    17 aa     -2.37767        0.532036        -1.07514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18371279     iterations=    14 aa      1.81875         1.30958        0.424101E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24492260     iterations=     9 aa     0.804515        0.946597         2.35195    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98091207     iterations=    10 aa     -1.91058        -1.36466        0.323830    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.15138533     iterations=    12 aa     0.905190        0.371505       -0.769981    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.15138533     iterations=    12 aa     0.989967        0.197968        -1.12154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92225787     iterations=    10 aa    -0.302264        0.588472E-01     1.92663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90675743     iterations=    10 aa     0.138334        0.108387       -0.312238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24163131     iterations=    17 aa      1.51752       -0.602102         1.60620    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30887686     iterations=    13 aa     -2.28471        -1.56432        -1.25319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33240007     iterations=    15 aa    -0.555805       -0.354848         1.81212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22466547     iterations=    24 aa     0.123012       -0.226078         1.39958    
guidesymopt> BEST orientation guidesym value     -23.15138533     for aa     0.8217090094        0.5005325696       -0.4799431115     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -122.2058450     RMS=    0.7642071445E-02
guidesymcheck> mean and sd:         0.1452149349        0.3613998144 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.4696302162        1.4696302162       -2.9099153849
      17        2.1957743397        2.1957743397       -3.3388026647
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73735 E=     -122.0458886919 steps=   65 RMS= 0.57225E-02                               t=     4365.1
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73736 E=     -121.8563039329 steps=   44 RMS= 0.67981E-02                               t=     4365.1
guidesymcheck> mean and sd:         0.1423955768        0.3272292343 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.4696302162        3.6654045559       -3.1366516193
      22        1.7571855224        3.2268157386       -2.4936968552
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73737 E=     -121.9798685020 steps=   49 RMS= 0.70585E-02                               t=     4365.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73738 E=     -122.2033026329 steps=   56 RMS= 0.63254E-02                               t=     4365.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73739 E=    -120.455303518266     steps=  109 RMS= 0.56840E-02 Markov E=    -122.205844981487     t=     4365.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73740 E=    -121.127223847938     steps=   72 RMS= 0.55863E-02 Markov E=    -122.205844981487     t=     4365.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73741 E=    -122.227972204080     steps=   60 RMS= 0.73165E-02 Markov E=    -122.205844981487     t=     4365.3
guidesymopt> initial guidesym value for identity orientation=    -19.75574386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02598419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.01329682     iterations=    20 aa    -0.613501        -2.15468        0.548342    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82412732     iterations=     9 aa      2.16289       -0.346566E-01   -0.297022    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03221166     iterations=    13 aa    -0.254449       -0.108244       -0.790116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12688813     iterations=    11 aa    -0.969135         1.10436        -1.08739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82412732     iterations=    13 aa      1.38900         1.77075        0.753147    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.01329682     iterations=     7 aa      1.11183       -0.357919        -2.02181    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.01329682     iterations=    21 aa     -1.90335         2.11776        -1.47198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18760261     iterations=     5 aa     -1.79568        0.134772        0.641198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88156398     iterations=    11 aa     -2.37696         1.95342       -0.894863    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29724655     iterations=     9 aa     -1.37105       -0.882064E-01    -2.26169    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05557650     iterations=    13 aa     0.886471        -1.15886        0.781446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29724655     iterations=    12 aa      1.51431         1.53745       -0.661771    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29724655     iterations=     9 aa     0.429155        -1.03358         1.11153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93925127     iterations=    10 aa     0.736663E-01     2.32422       -0.811253    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.01329682     iterations=    21 aa     -2.10321       -0.750495       -0.512420    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.01329682     iterations=     9 aa     -2.32032       -0.752096E-01   -0.836676    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11576126     iterations=    12 aa     0.784574        0.781792        -2.30083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.72664721     iterations=     6 aa      1.55386         1.21266        0.317610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12688813     iterations=    10 aa     0.606822        -1.95285        -1.48555    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.01329682     iterations=    14 aa     0.947520        0.299673       -0.911265    
guidesymopt> BEST orientation guidesym value     -23.01329682     for aa     -1.903352968         2.117761595        -1.471982990     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2279722     RMS=    0.7316531865E-02
guidesymcheck> mean and sd:         0.1418412827        0.3088227530 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.3053020827        1.3053020827       -3.2601051056
      22        1.6458504593        1.6458504593       -2.7615060706
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73742 E=     -121.9803273000 steps=   45 RMS= 0.74911E-02                               t=     4365.4
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73743 E=     -121.9479745412 steps=   32 RMS= 0.42618E-02                               t=     4365.4
guidesymcheck> mean and sd:         0.1545736364        0.3760475052 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.3053020827        2.9511525420       -2.5882896961
      17        2.3454145690        3.6507166517       -3.1199481039
guidesymcheck> suggest replacing atom       17 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73744 E=     -122.0452828067 steps=   52 RMS= 0.74004E-02                               t=     4365.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73745 E=     -122.3253837585 steps=   88 RMS= 0.55746E-02                               t=     4365.5
guidesymcheck> new minimum improves the energy from     -122.2279722     to     -122.3253838    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73746 E=    -122.311563704742     steps=   62 RMS= 0.60835E-02 Markov E=    -122.325383758534     t=     4365.5
guidesymopt> initial guidesym value for identity orientation=    -19.87802794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.56472072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00605318     iterations=     7 aa     -1.78992         2.04763         1.38379    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23516474     iterations=    21 aa     -1.35621       -0.918318E-02    -1.35122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10876594     iterations=    15 aa      2.20030       -0.767314        0.630749    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26418668     iterations=    10 aa      1.98075        0.346285         2.36091    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.56472072     iterations=     8 aa     0.705136        0.640834       -0.110430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04049923     iterations=    23 aa    -0.151091        0.998795        -1.31059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10876594     iterations=    13 aa      2.30703       -0.518580        0.742340    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.69484991     iterations=    10 aa      2.56738        -1.74289        0.318726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33191005     iterations=     7 aa      2.97545       -0.448794E-01   -0.287007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44651371     iterations=    10 aa      2.55203       -0.278442E-01    -1.43165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26418668     iterations=     9 aa      1.85851       -0.696585E-02     2.13790    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08394157     iterations=     6 aa      2.08464        -1.13052        0.599832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00605318     iterations=    11 aa     -1.08347        0.147776        -1.74329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15566176     iterations=     7 aa     -1.90102        -2.03508         1.51853    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68014389     iterations=     7 aa     -2.75024       -0.577086        0.649006    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26418668     iterations=    13 aa     0.388932        -1.35726        0.131618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69558669     iterations=    20 aa     0.217016        -1.81982       -0.683110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69558669     iterations=    21 aa    -0.965318        0.969715        0.312712    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79088165     iterations=     9 aa     -1.17003        -1.41631        -2.12925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36493419     iterations=     6 aa     -1.26970        0.526287       -0.378147    
guidesymopt> BEST orientation guidesym value     -23.56472072     for aa     0.7051356976        0.6408344314       -0.1104297775     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3115637     RMS=    0.6083511151E-02
guidesymcheck> mean and sd:         0.0780168744        0.2013462658 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      45        0.7209833004        0.7209833004       -3.0517093977
      35        0.7395353066        0.7395353066       -2.9380398485
       7        1.1776863682        1.1776863682       -3.6601245672
guidesymcheck> suggest replacing atom        7 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73747 E=     -122.0290196258 steps=  124 RMS= 0.58372E-02                               t=     4365.6
guidesymcheck> suggest replacing atom       45 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73748 E=     -122.3228095618 steps=   32 RMS= 0.75557E-02                               t=     4365.6
guidesymcheck> mean and sd:         0.0750999759        0.1896465580 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        0.7349170276        0.7402328958       -3.1978899691
      11        1.1020761596        1.1271173963       -3.6566795972
guidesymcheck> suggest replacing atom       11 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73749 E=     -121.7456373679 steps=   75 RMS= 0.59682E-02                               t=     4365.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73750 E=     -122.6811263684 steps=   45 RMS= 0.51269E-02                               t=     4365.7
guidesymcheck> new minimum improves the energy from     -122.3115637     to     -122.6811264    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73751 E=    -122.680375392167     steps=   42 RMS= 0.69687E-02 Markov E=    -122.681126368424     t=     4365.7
guidesymopt> initial guidesym value for identity orientation=    -19.88194978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -24.20593571    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41573787     iterations=    12 aa     -1.40812       -0.618366E-01    -2.27702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92038948     iterations=    14 aa      2.14891        0.315151         1.03754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11317532     iterations=     9 aa    -0.656143       -0.640140       -0.129136    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41026614     iterations=     8 aa      2.52597         1.42837       -0.133950    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.56445531     iterations=    11 aa    -0.302746       -0.501700        -2.60426    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -24.20593571     iterations=    21 aa     0.708273        0.629085       -0.120843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92372808     iterations=     7 aa     0.262318         2.29997       -0.785981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10799079     iterations=    10 aa      1.98187        0.282719       -0.890498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56445531     iterations=     8 aa     0.106543       -0.439461        -1.07876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26503720     iterations=    13 aa    -0.994310       -0.796011E-02     2.04481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26503720     iterations=    11 aa     -1.00972       -0.520994E-01     2.12386    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08138996     iterations=    13 aa    -0.819523E-01    -1.14387        -1.52054    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44836867     iterations=    10 aa      1.34498       -0.803766         1.33313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11317532     iterations=    12 aa     -1.08048        0.308792        -2.05280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74024164     iterations=     8 aa     0.327876       -0.551488        0.362504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48956873     iterations=     8 aa    -0.582247       -0.405637E-01    0.851115    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48956873     iterations=    11 aa    -0.479472       -0.551709         2.36506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10799079     iterations=    10 aa      1.80400        0.713964       -0.584657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05480861     iterations=    12 aa      2.32311        0.446773        0.924257    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -24.20593571     iterations=    13 aa     -1.26198        0.924677         3.02175    
guidesymopt> BEST orientation guidesym value     -24.20593571     for aa     -1.881782520        -1.155033194       -0.2700559883     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6803754     RMS=    0.6968723963E-02
guidesymcheck> mean and sd:         0.0249204416        0.1026997121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        0.8127013648        0.8127013648       -2.9869831751
guidesymcheck> mean and sd:         0.0245128516        0.0995766725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        0.7866156020        1.5993169668       -2.9869831751
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73752 E=    -122.680797703666     steps=   71 RMS= 0.63643E-02 Markov E=    -122.680375392167     t=     4365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73753 E=    -121.838628606386     steps=   61 RMS= 0.64454E-02 Markov E=    -122.680797703666     t=     4365.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73754 E=    -122.679903214466     steps=   68 RMS= 0.65284E-02 Markov E=    -122.680797703666     t=     4365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73755 E=    -121.799333155700     steps=   64 RMS= 0.77226E-02 Markov E=    -122.679903214466     t=     4365.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73756 E=    -121.838995217987     steps=   65 RMS= 0.55991E-02 Markov E=    -122.679903214466     t=     4366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73757 E=    -122.681045804038     steps=   51 RMS= 0.64758E-02 Markov E=    -122.679903214466     t=     4366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73758 E=    -121.569695866365     steps=   57 RMS= 0.67585E-02 Markov E=    -122.681045804038     t=     4366.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73759 E=    -120.801486226985     steps=   63 RMS= 0.68624E-02 Markov E=    -122.681045804038     t=     4366.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73760 E=    -122.680610215166     steps=   54 RMS= 0.72248E-02 Markov E=    -122.681045804038     t=     4366.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73761 E=    -120.586731084217     steps=   84 RMS= 0.60928E-02 Markov E=    -122.680610215166     t=     4366.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73762 E=    -121.924395182085     steps=   56 RMS= 0.78722E-02 Markov E=    -122.680610215166     t=     4366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73763 E=    -120.394090190585     steps=   91 RMS= 0.74969E-02 Markov E=    -122.680610215166     t=     4366.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73764 E=    -122.680538585809     steps=   56 RMS= 0.66091E-02 Markov E=    -122.680610215166     t=     4366.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73765 E=    -121.340450392270     steps=   70 RMS= 0.78035E-02 Markov E=    -122.680538585809     t=     4366.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73766 E=    -122.680485430658     steps=   50 RMS= 0.75942E-02 Markov E=    -122.680538585809     t=     4366.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73767 E=    -122.680813809358     steps=  117 RMS= 0.58458E-02 Markov E=    -122.680485430658     t=     4366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73768 E=    -118.825611400880     steps=   69 RMS= 0.65090E-02 Markov E=    -122.680813809358     t=     4366.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73769 E=    -122.680518848573     steps=   47 RMS= 0.58312E-02 Markov E=    -122.680813809358     t=     4366.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73770 E=    -122.680643702421     steps=   58 RMS= 0.68397E-02 Markov E=    -122.680518848573     t=     4366.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73771 E=    -122.111791594056     steps=   76 RMS= 0.69371E-02 Markov E=    -122.680643702421     t=     4366.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73772 E=    -122.680914259828     steps=   55 RMS= 0.60189E-02 Markov E=    -122.680643702421     t=     4366.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73773 E=    -120.891348780444     steps=  107 RMS= 0.69656E-02 Markov E=    -122.680914259828     t=     4366.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73774 E=    -121.794628308778     steps=   89 RMS= 0.56011E-02 Markov E=    -122.680914259828     t=     4366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73775 E=    -122.205836496378     steps=   55 RMS= 0.78718E-02 Markov E=    -122.680914259828     t=     4366.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73776 E=    -122.680639878777     steps=   49 RMS= 0.63960E-02 Markov E=    -122.680914259828     t=     4366.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73777 E=    -122.681071474914     steps=   53 RMS= 0.45153E-02 Markov E=    -122.680639878777     t=     4366.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73778 E=    -122.680919003750     steps=   63 RMS= 0.76138E-02 Markov E=    -122.681071474914     t=     4366.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73779 E=    -120.287589771135     steps=  122 RMS= 0.61017E-02 Markov E=    -122.680919003750     t=     4366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73780 E=    -121.750272086435     steps=   61 RMS= 0.56227E-02 Markov E=    -122.680919003750     t=     4366.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73781 E=    -121.609157491035     steps=   64 RMS= 0.61169E-02 Markov E=    -122.680919003750     t=     4367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73782 E=    -122.680997934437     steps=   45 RMS= 0.77739E-02 Markov E=    -122.680919003750     t=     4367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73783 E=    -122.678849998279     steps=   77 RMS= 0.76788E-02 Markov E=    -122.680997934437     t=     4367.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73784 E=    -122.259461249217     steps=   61 RMS= 0.71746E-02 Markov E=    -122.678849998279     t=     4367.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73785 E=    -122.262007806741     steps=   61 RMS= 0.51478E-02 Markov E=    -122.678849998279     t=     4367.1
guidesymopt> initial guidesym value for identity orientation=    -19.76767264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.62483988    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99488643     iterations=    14 aa      1.80700         1.29156       -0.253438    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14179062     iterations=     8 aa     0.218075        -1.40604         1.55187    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39607551     iterations=    16 aa    -0.404493        -1.39444       -0.815829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06173895     iterations=    10 aa     0.663210       -0.805082       -0.120414    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -23.62483988     iterations=    14 aa      1.08440       -0.720298        -2.47999    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22112105     iterations=     9 aa    -0.927580        0.111855         1.82453    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14179062     iterations=     8 aa      2.08879       -0.329613        -1.26396    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73129160     iterations=    17 aa    -0.349435        0.496971        -1.09697    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13326255     iterations=    12 aa    -0.227559         1.01630        -1.31088    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.62483988     iterations=    14 aa     -1.09640        0.988693         2.86221    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73129160     iterations=     8 aa      1.11489        -2.42354       -0.537120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38466715     iterations=    18 aa    -0.158317         2.63255         2.15841    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.62483988     iterations=    19 aa     -2.37059        0.388944        -1.01067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22112105     iterations=    11 aa    -0.499004        0.631561        0.359090    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22112105     iterations=     9 aa      1.93709        -1.39682        0.454950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82731580     iterations=    11 aa     -1.51077         1.19800        -2.16005    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40813423     iterations=     9 aa     -3.09263        0.913563        0.356587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38466715     iterations=     7 aa     -1.39401        0.621495E-01    0.172903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02314114     iterations=    13 aa     0.906976        0.352587         1.68610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14179062     iterations=     9 aa    -0.671252         2.06375         1.38304    
guidesymopt> BEST orientation guidesym value     -23.62483988     for aa      1.084402776       -0.7202979153        -2.479987793     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2620078     RMS=    0.5147843632E-02
guidesymcheck> mean and sd:         0.0889554739        0.2486003510 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.1966347590        1.1966347590       -3.9745775761
      62        1.3013388319        1.3013388319       -3.5972133724
guidesymcheck> suggest replacing atom       62 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73786 E=     -122.2618577514 steps=   21 RMS= 0.72096E-02                               t=     4367.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73787 E=     -120.9201633381 steps=   96 RMS= 0.53522E-02                               t=     4367.2
guidesymcheck> mean and sd:         0.1048727960        0.3032893134 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      29        1.1085532173        1.1187087055       -3.3732226516
      62        1.3867435635        2.6880823954       -3.7817136469
      51        1.5031486270        2.0480317742       -2.9323765391
guidesymcheck> suggest replacing atom       51 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73788 E=     -121.5529000462 steps=   78 RMS= 0.77340E-02                               t=     4367.2
guidesymcheck> suggest replacing atom       29 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73789 E=     -120.8923256830 steps=   54 RMS= 0.57274E-02                               t=     4367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73790 E=    -121.058716198094     steps=   97 RMS= 0.54791E-02 Markov E=    -122.262007806741     t=     4367.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73791 E=    -122.237021532765     steps=   82 RMS= 0.61581E-02 Markov E=    -122.262007806741     t=     4367.4
guidesymopt> initial guidesym value for identity orientation=    -19.88142899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21731717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81817038     iterations=    17 aa      1.22918       -0.568670        0.141202    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21731717     iterations=     7 aa      2.30731         1.83192       -0.862617E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27778215     iterations=    14 aa     -1.19411        -1.15031        -1.53121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75598805     iterations=     8 aa    -0.778994        0.146565        -1.08454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32179266     iterations=    16 aa      1.36301        -1.77854       -0.240293    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38137085     iterations=    14 aa     0.911274        0.737890         2.35971    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81817038     iterations=    11 aa     -1.76109        0.407870        0.414366    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81817038     iterations=    14 aa     0.249391        -1.49908        -1.46946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10846631     iterations=     7 aa     -1.41217        -1.03153        0.743338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32179266     iterations=    14 aa      1.47230        -1.68193       -0.169585    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32179266     iterations=    11 aa      2.22020       -0.514877        0.504565    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85939678     iterations=     8 aa    -0.313919E-01   -0.578802       -0.794056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38137085     iterations=     9 aa     0.968820        0.392586         1.83523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32179266     iterations=    19 aa     -1.00681       -0.588390         2.23799    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03236362     iterations=     8 aa    -0.488868        -2.85289       -0.791458    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03236362     iterations=    12 aa    -0.498403        0.236532       -0.234636E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.00893990     iterations=    12 aa     -2.31506       -0.128377       -0.792087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03236362     iterations=     7 aa    -0.566329        -2.85088       -0.800101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27778215     iterations=    10 aa     0.449228         1.66976       -0.626126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78825039     iterations=    15 aa      1.22599        -2.66647        0.457370    
guidesymopt> BEST orientation guidesym value     -23.00893990     for aa     -2.315059997       -0.1283774620       -0.7920873769     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.2370215     RMS=    0.6158079200E-02
guidesymcheck> mean and sd:         0.2091987939        0.4636547250 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.8329752290        2.8329752290       -3.6419130337
guidesymcheck> mean and sd:         0.2037481939        0.4752055007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.0972443360        5.9302195650       -3.6419130337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73792 E=    -119.655443803458     steps=  132 RMS= 0.68757E-02 Markov E=    -122.237021532765     t=     4367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73793 E=    -122.237461934461     steps=   44 RMS= 0.72096E-02 Markov E=    -122.237021532765     t=     4367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73794 E=    -121.848714485148     steps=   72 RMS= 0.78203E-02 Markov E=    -122.237461934461     t=     4367.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73795 E=    -122.238053816215     steps=   67 RMS= 0.44426E-02 Markov E=    -122.237461934461     t=     4367.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73796 E=    -120.770144599577     steps=  107 RMS= 0.68536E-02 Markov E=    -122.238053816215     t=     4367.6
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73797 E=    -120.747541758923     steps=   91 RMS= 0.78350E-02 Markov E=    -122.238053816215     t=     4367.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73798 E=    -120.577537962214     steps=  118 RMS= 0.78187E-02 Markov E=    -122.238053816215     t=     4367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73799 E=    -120.612563094010     steps=   95 RMS= 0.77926E-02 Markov E=    -122.238053816215     t=     4367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73800 E=    -122.237747962585     steps=   53 RMS= 0.67672E-02 Markov E=    -122.238053816215     t=     4367.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73801 E=    -122.237905294320     steps=   48 RMS= 0.64386E-02 Markov E=    -122.237747962585     t=     4367.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.6282147        -122.6116499    
 Qu      73802 E=    -122.628214675639     steps=   57 RMS= 0.72546E-02 Markov E=    -122.237905294320     t=     4367.9
guidesymopt> initial guidesym value for identity orientation=    -19.91065529    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23162536    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90032609     iterations=    13 aa     -1.63963        0.712208        0.151940    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.01712846     iterations=    20 aa      2.16453        -1.86965         1.44880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41535913     iterations=    21 aa      1.08010        0.633321         2.34674    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.01712846     iterations=    12 aa     -2.34542        0.916205        -1.17202    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38225884     iterations=    10 aa     -1.41481        0.604509E-01    -1.49421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.13141802     iterations=     7 aa    -0.561418        0.139970E-01    0.724702    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.01712846     iterations=    23 aa     -1.87587        -1.17486       -0.253436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91819845     iterations=     9 aa    -0.115747         2.59498       -0.245090    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22718265     iterations=    17 aa     -1.16486         1.33039        0.824446    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90032609     iterations=    12 aa      1.03360         1.61974         2.38130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88532696     iterations=     6 aa     0.708517         1.21734        -1.62279    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20091434     iterations=    11 aa     -1.26254        0.686641       -0.626042    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13702355     iterations=    14 aa      1.35565        0.445232        0.279414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90032609     iterations=    10 aa    -0.508895         1.86393        -1.10461    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22718265     iterations=    11 aa      1.00665        -1.12802        0.922424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24066407     iterations=     8 aa      2.19927         1.32539         1.18363    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23162536     iterations=    23 aa      1.38330         2.58832        0.629914E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23162536     iterations=    14 aa     0.633848E-01   -0.237953         1.90335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22718265     iterations=     8 aa     -1.35536         1.19401         1.00935    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41535913     iterations=    19 aa    -0.244076         2.28980       -0.758570    
guidesymopt> BEST orientation guidesym value     -23.01712846     for aa     -1.875874368        -1.174856133       -0.2534363390     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.6282147     RMS=    0.7254619082E-02
guidesymcheck> mean and sd:         0.2051181100        0.4553467467 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.7770935774        2.7770935774       -3.5547531363
guidesymcheck> mean and sd:         0.2046903159        0.4764210434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.0524997282        5.8295933056       -3.5547531363
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73803 E=    -121.704624618529     steps=   73 RMS= 0.68395E-02 Markov E=    -122.628214675639     t=     4368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73804 E=    -122.628083196037     steps=   46 RMS= 0.74054E-02 Markov E=    -122.628214675639     t=     4368.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73805 E=    -122.628582563743     steps=   76 RMS= 0.52291E-02 Markov E=    -122.628083196037     t=     4368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73806 E=    -122.628471878417     steps=   56 RMS= 0.56886E-02 Markov E=    -122.628582563743     t=     4368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73807 E=    -121.136788000287     steps=   93 RMS= 0.61194E-02 Markov E=    -122.628471878417     t=     4368.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73808 E=    -122.367167160697     steps=   66 RMS= 0.69654E-02 Markov E=    -122.628471878417     t=     4368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73809 E=    -122.628517804698     steps=   50 RMS= 0.46928E-02 Markov E=    -122.628471878417     t=     4368.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73810 E=    -121.927031322393     steps=   56 RMS= 0.69627E-02 Markov E=    -122.628517804698     t=     4368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73811 E=    -122.176516365324     steps=   76 RMS= 0.62588E-02 Markov E=    -122.628517804698     t=     4368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73812 E=    -121.765695308386     steps=   52 RMS= 0.75211E-02 Markov E=    -122.628517804698     t=     4368.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73813 E=    -122.627739377552     steps=   44 RMS= 0.75082E-02 Markov E=    -122.628517804698     t=     4368.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73814 E=    -121.039721218528     steps=  134 RMS= 0.70956E-02 Markov E=    -122.627739377552     t=     4368.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73815 E=    -121.316877923591     steps=   96 RMS= 0.78559E-02 Markov E=    -122.627739377552     t=     4368.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73816 E=    -121.791923304341     steps=   71 RMS= 0.65338E-02 Markov E=    -122.627739377552     t=     4368.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73817 E=    -122.425245244130     steps=   84 RMS= 0.77742E-02 Markov E=    -122.627739377552     t=     4368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73818 E=    -122.105099208468     steps=   79 RMS= 0.71542E-02 Markov E=    -122.627739377552     t=     4368.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73819 E=    -122.627569574248     steps=   46 RMS= 0.77305E-02 Markov E=    -122.627739377552     t=     4368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73820 E=    -122.182568494183     steps=   49 RMS= 0.64241E-02 Markov E=    -122.627569574248     t=     4368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73821 E=    -119.949333163083     steps=  110 RMS= 0.69644E-02 Markov E=    -122.627569574248     t=     4368.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73822 E=    -121.234838442582     steps=   59 RMS= 0.67328E-02 Markov E=    -122.627569574248     t=     4368.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73823 E=    -120.941580776575     steps=  118 RMS= 0.70467E-02 Markov E=    -122.627569574248     t=     4368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73824 E=    -122.628466192235     steps=   66 RMS= 0.64629E-02 Markov E=    -122.627569574248     t=     4368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73825 E=    -120.269534318513     steps=   87 RMS= 0.72857E-02 Markov E=    -122.628466192235     t=     4368.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73826 E=    -122.628030570398     steps=   44 RMS= 0.60415E-02 Markov E=    -122.628466192235     t=     4369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73827 E=    -122.628871760825     steps=   49 RMS= 0.35487E-02 Markov E=    -122.628030570398     t=     4369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73828 E=    -122.628118596819     steps=   48 RMS= 0.60964E-02 Markov E=    -122.628871760825     t=     4369.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73829 E=    -122.628745317713     steps=   74 RMS= 0.40360E-02 Markov E=    -122.628118596819     t=     4369.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73830 E=    -121.186873530892     steps=   86 RMS= 0.77700E-02 Markov E=    -122.628745317713     t=     4369.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73831 E=    -121.659311808195     steps=   89 RMS= 0.57086E-02 Markov E=    -122.628745317713     t=     4369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73832 E=    -122.628449138920     steps=   55 RMS= 0.77278E-02 Markov E=    -122.628745317713     t=     4369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73833 E=    -122.628395165883     steps=   50 RMS= 0.65166E-02 Markov E=    -122.628449138920     t=     4369.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73834 E=    -121.496201805963     steps=   80 RMS= 0.67251E-02 Markov E=    -122.628395165883     t=     4369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73835 E=    -120.969314427160     steps=   85 RMS= 0.53213E-02 Markov E=    -122.628395165883     t=     4369.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73836 E=    -122.627857596982     steps=   46 RMS= 0.78832E-02 Markov E=    -122.628395165883     t=     4369.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73837 E=    -120.683560643163     steps=   72 RMS= 0.66316E-02 Markov E=    -122.627857596982     t=     4369.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73838 E=    -122.628118102269     steps=   87 RMS= 0.65971E-02 Markov E=    -122.627857596982     t=     4369.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73839 E=    -122.628179934223     steps=   51 RMS= 0.66079E-02 Markov E=    -122.628118102269     t=     4369.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73840 E=    -122.365940256210     steps=  110 RMS= 0.79672E-02 Markov E=    -122.628179934223     t=     4369.6
guidesymopt> initial guidesym value for identity orientation=    -20.09662851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.58428194    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36680141     iterations=     9 aa     -2.34953       -0.322888        0.828626    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34288933     iterations=    16 aa     -1.08605       -0.586117E-02    -1.51483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36379514     iterations=    10 aa    -0.537543        -1.81645         2.11960    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.58428194     iterations=    15 aa    -0.913902        -2.02780        0.397384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04552312     iterations=     8 aa      1.54971        -1.26382        -1.84704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30160145     iterations=     8 aa    -0.975389         1.97665         1.58224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20589427     iterations=    10 aa     -1.88776        -1.80356         1.04162    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04886437     iterations=     7 aa     0.293606E-01    -2.82173       -0.741865    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11843660     iterations=    16 aa    -0.126040         2.44144        0.608980    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27829878     iterations=     9 aa     0.377005        -3.23720       -0.214041    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.58428194     iterations=    12 aa      1.99005        -1.96581         1.43155    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89645919     iterations=    12 aa     -1.37435         1.16891       -0.810132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00313857     iterations=     7 aa    -0.496383        -1.69571        -2.14601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34288933     iterations=     9 aa     0.670093        -1.08567         2.31494    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37130232     iterations=    14 aa     0.822973       -0.454057        0.429020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32633441     iterations=     9 aa    -0.994721        0.954241E-02     1.72192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27829878     iterations=     6 aa    -0.697134E-01   -0.169866        0.608374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30960758     iterations=    10 aa      1.82306        -1.30827        0.749938E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32633441     iterations=    11 aa     0.152031        0.945794        -1.47856    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34288933     iterations=    10 aa    -0.330891       -0.941363        0.729052    
guidesymopt> BEST orientation guidesym value     -23.58428194     for aa     -1.881469270         2.148958993        -1.457969135     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.3659403     RMS=    0.7967201504E-02
guidesymcheck> mean and sd:         0.1553383340        0.4401667012 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.0226621547        3.0226621547       -3.6239707603
guidesymcheck> mean and sd:         0.1658585178        0.4828647080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2822695551        6.3049317098       -3.6239707603
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73841 E=    -122.628338157988     steps=   50 RMS= 0.62025E-02 Markov E=    -122.365940256210     t=     4369.6
guidesymopt> initial guidesym value for identity orientation=    -19.91439898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.27035459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81755574     iterations=     9 aa     0.179236E-01    0.907692       -0.326525    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13463787     iterations=     8 aa     0.791596E-01    -1.44000         1.36492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11416114     iterations=    10 aa    -0.188115       -0.561379E-01    -1.24289    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11007135     iterations=    11 aa    -0.996469         1.42278        0.680297    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83870263     iterations=     8 aa      1.36066        0.828187         1.75477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76592708     iterations=     5 aa    -0.872334E-01   -0.520271        -1.21166    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90115091     iterations=    10 aa    -0.369313        0.457132       -0.969749    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -23.27035459     iterations=    16 aa     -1.61531        -1.49524       -0.430501E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11416114     iterations=    13 aa    -0.102505       -0.152815        0.132916    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75781484     iterations=    11 aa     0.760242        -2.55887        -1.55516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11416114     iterations=    11 aa     0.211844         2.97710        0.152284    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90115091     iterations=    17 aa     0.176684E-01    -2.82586       -0.754653    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21545775     iterations=    18 aa    -0.816458       -0.552135       -0.426112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90115091     iterations=    12 aa      2.41694       -0.896077        0.280874E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80481985     iterations=     7 aa     0.682226        -1.02314         1.51368    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21299244     iterations=     8 aa      1.24914        -1.33813        -1.06717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21545775     iterations=    17 aa      1.79279        -2.30367        -1.53097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80481985     iterations=    13 aa     0.228450        -1.11251        0.836210    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90115091     iterations=     6 aa    -0.434146E-01    -2.83470       -0.763793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83870263     iterations=     8 aa     -1.69120        -1.32648         1.58637    
guidesymopt> BEST orientation guidesym value     -23.27035459     for aa     -1.615314995        -1.495235413       -0.4305012932E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.6283382     RMS=    0.6202521606E-02
guidesymcheck> mean and sd:         0.1631465322        0.4127439483 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.7582349135        2.7582349135       -3.5527046641
guidesymcheck> mean and sd:         0.1754547982        0.4652069247 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5912411692        2.1523361301       -3.7251277001
      28        3.0552948167        5.8135297302       -3.5527046641
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73842 E=     -121.8546073754 steps=   42 RMS= 0.54926E-02                               t=     4369.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      73843 E=     -121.8518043042 steps=   74 RMS= 0.77587E-02                               t=     4369.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73844 E=    -120.980248301005     steps=   76 RMS= 0.78930E-02 Markov E=    -122.628338157988     t=     4369.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73845 E=    -122.329006783638     steps=   68 RMS= 0.55737E-02 Markov E=    -122.628338157988     t=     4369.8
guidesymopt> initial guidesym value for identity orientation=    -19.74192826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77471532    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77471532     iterations=     8 aa      2.25394         1.60762        0.675125    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09034633     iterations=     9 aa    -0.570489        -1.11132        0.490548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09034633     iterations=     9 aa    -0.620922        -1.07862        0.407246    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.60491755     iterations=     8 aa     0.581143E-01     1.24264        0.449167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09034633     iterations=    14 aa    -0.222328         2.07437         1.12545    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09034633     iterations=    23 aa     -1.27534       -0.271497        -1.04396    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.87290820     iterations=    16 aa     -2.07585       -0.839835       -0.451183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90026331     iterations=    14 aa     -1.69735        0.578520       -0.664050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83432691     iterations=    12 aa      1.56622         1.29259         1.05343    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83432691     iterations=    11 aa    -0.844079        -1.24193         1.81160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90026331     iterations=    11 aa    -0.736227        -1.88642         1.49018    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54151443     iterations=    10 aa      1.32672       -0.671028         2.40207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54151443     iterations=    12 aa    -0.544225       -0.958478       -0.419675    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.87290820     iterations=    14 aa     -2.05487       -0.880615       -0.429056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64947780     iterations=    12 aa     -2.22469         1.00393       -0.221143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90026331     iterations=    12 aa     0.691870        -1.65569        -2.06315    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15098231     iterations=    16 aa     0.992398       -0.514396E-01     1.41900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97397507     iterations=    11 aa     -2.33484       -0.636632         2.20938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15098231     iterations=     8 aa    -0.856011       -0.978177        -2.66195    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92123242     iterations=    16 aa     0.887349         2.81742        0.774158E-01
guidesymopt> BEST orientation guidesym value     -22.87290820     for aa     -2.075850301       -0.8398345684       -0.4511826303     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3290068     RMS=    0.5573677882E-02
guidesymcheck> mean and sd:         0.1915587303        0.4646813062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1465636285        3.1465636285       -3.5627699085
guidesymcheck> mean and sd:         0.2205334939        0.5503174005 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.6257387034        6.7723023319       -3.5627699085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73846 E=    -121.683454359006     steps=   66 RMS= 0.57432E-02 Markov E=    -122.329006783638     t=     4369.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73847 E=    -121.667449661786     steps=  205 RMS= 0.61042E-02 Markov E=    -122.329006783638     t=     4370.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73848 E=    -121.322290066556     steps=   58 RMS= 0.58947E-02 Markov E=    -122.329006783638     t=     4370.0
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73849 E=    -122.188126657259     steps=   85 RMS= 0.79416E-02 Markov E=    -122.329006783638     t=     4370.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73850 E=    -122.189241770134     steps=  114 RMS= 0.67266E-02 Markov E=    -122.329006783638     t=     4370.1
guidesymopt> initial guidesym value for identity orientation=    -19.80606736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19837537    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.23414718     iterations=    10 aa    -0.285605        -2.26996        0.705356    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05550834     iterations=     8 aa     -1.42165        0.468430        -1.92204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88616152     iterations=     5 aa    -0.240445        0.570006        -1.44667    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66597961     iterations=     8 aa     -1.37309       -0.855424E-01    -2.18351    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15476674     iterations=    21 aa     -2.00045        0.390505         1.71794    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09616699     iterations=    13 aa     -2.27423        0.437994        0.664393    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99589999     iterations=    12 aa     -3.22793        0.162964        0.248998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19837537     iterations=    11 aa      2.00523       -0.943130        0.171136    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19837537     iterations=     9 aa      2.05985       -0.829513        0.233785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82224013     iterations=    12 aa      1.26304         1.16789         2.05529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15476674     iterations=    13 aa     -1.44745        -1.00497        -1.77051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66597961     iterations=     9 aa     -2.38927        0.998760         1.53154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85492740     iterations=    10 aa     -1.31327       -0.647128       -0.403938    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80700229     iterations=     6 aa     -1.58323        -1.96314        0.756928    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89812379     iterations=     9 aa    -0.358367       -0.173396       -0.677747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82224013     iterations=     8 aa      1.23013         1.24819         2.12130    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82224013     iterations=    12 aa    -0.707977         1.75623       -0.929478    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.23414718     iterations=    13 aa    -0.141409         1.07048         1.64890    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19837537     iterations=    10 aa     0.701741        -2.20312       -0.719792    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84498391     iterations=     7 aa     -1.10205         1.15299         1.19440    
guidesymopt> BEST orientation guidesym value     -23.23414718     for aa    -0.2856048038        -2.269955449        0.7053563325     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1892418     RMS=    0.6726571268E-02
guidesymcheck> mean and sd:         0.1562222147        0.4304514342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.9760308192        2.9760308192       -3.6109568908
guidesymcheck> mean and sd:         0.1776678162        0.4944616299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3314878108        6.3075186300       -3.6109568908
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73851 E=    -122.328499991248     steps=   50 RMS= 0.66923E-02 Markov E=    -122.189241770134     t=     4370.2
guidesymopt> initial guidesym value for identity orientation=    -19.82124115    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84951284    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.93229216     iterations=    15 aa      1.00462        -1.62314        -2.06992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87922384     iterations=     9 aa      1.20549        0.833216        0.787802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83313380     iterations=    11 aa      1.19330        -1.87059       -0.522238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80076354     iterations=    10 aa    -0.187972         1.69317       -0.818554E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.08659639     iterations=    15 aa     -1.16563        0.973278        -2.57262    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.72234254     iterations=    16 aa     0.599920        -2.36667         1.06775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42915449     iterations=     7 aa    -0.134127        -1.09527        0.302045    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96367037     iterations=    11 aa      1.16668        -1.46388        -1.22957    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.61897763     iterations=    11 aa      1.68783        -2.70907       -0.588430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42915449     iterations=     9 aa     -1.57666         1.68358         1.21982    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83313380     iterations=    10 aa     0.240683         1.21595        -2.20951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77962584     iterations=    12 aa    -0.500727E-01   -0.485901        -2.14280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84951284     iterations=    11 aa     0.301825E-01    0.340779E-01    -1.02553    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42428177     iterations=     8 aa    -0.539969       -0.417718         2.05112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80076354     iterations=     8 aa    -0.425586        -1.41963       -0.746170    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42915449     iterations=     6 aa     0.176353         2.04490        0.254800    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08659639     iterations=     9 aa     -1.08794       -0.248695        -1.00972    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08659639     iterations=    17 aa    -0.899816         2.23707         1.30393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96367037     iterations=    16 aa     -1.35866       -0.594735        0.755598    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.72234254     iterations=    16 aa     -1.89152         2.13762        -1.45646    
guidesymopt> BEST orientation guidesym value     -22.72234254     for aa     0.5999204476        -2.366667266         1.067745276     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3285000     RMS=    0.6692255191E-02
guidesymcheck> mean and sd:         0.2297057241        0.4944224168 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1177431815        3.1177431815       -3.5633140627
guidesymcheck> mean and sd:         0.2377720073        0.5106534315 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.1123559769        6.2300991584       -3.5633140627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73852 E=    -121.017285444792     steps=  131 RMS= 0.54301E-02 Markov E=    -122.328499991248     t=     4370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73853 E=    -122.329110064095     steps=   76 RMS= 0.59394E-02 Markov E=    -122.328499991248     t=     4370.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73854 E=    -121.890153109079     steps=  156 RMS= 0.76674E-02 Markov E=    -122.329110064095     t=     4370.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73855 E=    -122.328109407578     steps=   61 RMS= 0.72751E-02 Markov E=    -122.329110064095     t=     4370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73856 E=    -122.329368133992     steps=   70 RMS= 0.46302E-02 Markov E=    -122.328109407578     t=     4370.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73857 E=    -121.744580374691     steps=   60 RMS= 0.75620E-02 Markov E=    -122.329368133992     t=     4370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73858 E=    -122.329073642941     steps=   54 RMS= 0.68041E-02 Markov E=    -122.329368133992     t=     4370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73859 E=    -122.038901254281     steps=   50 RMS= 0.72172E-02 Markov E=    -122.329073642941     t=     4370.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73860 E=    -122.627993941539     steps=   60 RMS= 0.66839E-02 Markov E=    -122.329073642941     t=     4370.6
guidesymopt> initial guidesym value for identity orientation=    -20.01187249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22597613    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24570242     iterations=     6 aa     0.913633        -2.52016       -0.648600    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -23.06174614     iterations=    18 aa     0.756116E-01     1.02204         1.31255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.06174614     iterations=    16 aa      1.06421       -0.766464        -2.53087    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90556664     iterations=    10 aa      1.69533         1.73083        -1.68723    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30870678     iterations=    24 aa     -1.00252        -2.94676         1.43083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30870678     iterations=    16 aa     0.363517       -0.871008       -0.961010    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94974917     iterations=    21 aa      1.96441        -1.09582         2.75565    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24570242     iterations=     9 aa    -0.723311        -2.85467       -0.919934    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.06174614     iterations=    11 aa     0.560977        -2.37359         1.06249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96620798     iterations=    14 aa     0.310680         1.35608       -0.348779    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -23.06174614     iterations=    16 aa      1.04025        0.707918E-02    -1.42543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24570242     iterations=    12 aa      2.27315         1.43717        0.664263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24570242     iterations=    12 aa      2.55943        0.126187        0.306951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84143607     iterations=    13 aa    -0.673151         2.90177        0.247447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16371045     iterations=    15 aa      2.08939         1.21382       -0.497267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90696128     iterations=     8 aa      1.47677       -0.873865         1.43747    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20624651     iterations=    20 aa    -0.851173         1.70849        -3.18662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05604732     iterations=    15 aa     -1.10608        0.727821         1.14086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22597613     iterations=     9 aa     0.893824        -2.06782       -0.120314    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.06174614     iterations=     9 aa     -2.31661       -0.115271       -0.793745    
guidesymopt> BEST orientation guidesym value     -23.06174614     for aa     0.5609771690        -2.373589924         1.062491607     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -122.6279939     RMS=    0.6683940794E-02
guidesymcheck> mean and sd:         0.2234769372        0.5487613882 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5425624426        3.5425624426       -3.5567234089
guidesymcheck> mean and sd:         0.2198783244        0.5132244155 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.1214283804        6.6639908230       -3.5567234089
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73861 E=    -122.627906925522     steps=   51 RMS= 0.78300E-02 Markov E=    -122.627993941539     t=     4370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73862 E=    -121.705567122173     steps=   55 RMS= 0.61614E-02 Markov E=    -122.627906925522     t=     4370.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73863 E=    -122.252788447743     steps=   65 RMS= 0.79730E-02 Markov E=    -122.627906925522     t=     4370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73864 E=    -122.628011201691     steps=   61 RMS= 0.63358E-02 Markov E=    -122.627906925522     t=     4370.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73865 E=    -122.628454933755     steps=   57 RMS= 0.58417E-02 Markov E=    -122.628011201691     t=     4370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73866 E=    -121.806405832095     steps=   56 RMS= 0.59254E-02 Markov E=    -122.628454933755     t=     4370.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73867 E=    -121.865102035203     steps=   89 RMS= 0.66232E-02 Markov E=    -122.628454933755     t=     4371.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73868 E=    -122.628717055743     steps=   42 RMS= 0.42396E-02 Markov E=    -122.628454933755     t=     4371.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73869 E=    -122.519157166227     steps=   69 RMS= 0.59144E-02 Markov E=    -122.628717055743     t=     4371.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73870 E=    -122.628295109174     steps=   63 RMS= 0.72681E-02 Markov E=    -122.628717055743     t=     4371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73871 E=    -122.627917088797     steps=   57 RMS= 0.70774E-02 Markov E=    -122.628295109174     t=     4371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73872 E=    -122.627882616705     steps=   53 RMS= 0.75109E-02 Markov E=    -122.627917088797     t=     4371.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73873 E=    -122.628211887651     steps=  102 RMS= 0.64310E-02 Markov E=    -122.627882616705     t=     4371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73874 E=    -122.628030593607     steps=   52 RMS= 0.70401E-02 Markov E=    -122.628211887651     t=     4371.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73875 E=    -122.628187960086     steps=   70 RMS= 0.79517E-02 Markov E=    -122.628030593607     t=     4371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73876 E=    -121.893430156602     steps=   87 RMS= 0.51146E-02 Markov E=    -122.628187960086     t=     4371.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73877 E=    -121.647566286318     steps=   98 RMS= 0.62167E-02 Markov E=    -122.628187960086     t=     4371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73878 E=    -122.628612466611     steps=   53 RMS= 0.59336E-02 Markov E=    -122.628187960086     t=     4371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73879 E=    -122.628060209910     steps=   44 RMS= 0.75735E-02 Markov E=    -122.628612466611     t=     4371.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73880 E=    -121.455440576105     steps=   95 RMS= 0.77412E-02 Markov E=    -122.628060209910     t=     4371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73881 E=    -120.933974811860     steps=   84 RMS= 0.59898E-02 Markov E=    -122.628060209910     t=     4371.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73882 E=    -120.388805703328     steps=   74 RMS= 0.53193E-02 Markov E=    -122.628060209910     t=     4371.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73883 E=    -122.628672705994     steps=   49 RMS= 0.73196E-02 Markov E=    -122.628060209910     t=     4371.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73884 E=    -122.103588354343     steps=   59 RMS= 0.70209E-02 Markov E=    -122.628672705994     t=     4371.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73885 E=    -122.628131371073     steps=   46 RMS= 0.72547E-02 Markov E=    -122.628672705994     t=     4371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73886 E=    -122.628385970645     steps=   50 RMS= 0.66894E-02 Markov E=    -122.628131371073     t=     4371.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73887 E=    -121.579081840918     steps=  103 RMS= 0.75966E-02 Markov E=    -122.628385970645     t=     4371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73888 E=    -121.941523015918     steps=   80 RMS= 0.59677E-02 Markov E=    -122.628385970645     t=     4371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73889 E=    -122.628038863988     steps=   47 RMS= 0.62816E-02 Markov E=    -122.628385970645     t=     4371.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.6236627        -122.6116499    
 Qu      73890 E=    -122.623662715596     steps=   96 RMS= 0.73755E-02 Markov E=    -122.628038863988     t=     4371.9
guidesymopt> initial guidesym value for identity orientation=    -20.01639889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23787390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.98977461     iterations=    10 aa     0.759600        0.561574       -0.272482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23787390     iterations=     9 aa     -2.78123        -1.02413        -1.40424    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15253521     iterations=     8 aa     -1.42610        0.519742       -0.490072    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02716086     iterations=    14 aa     0.233656         1.26521       -0.863803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29868928     iterations=    22 aa     -2.18551         2.01522       -0.313377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23787390     iterations=    14 aa      2.55948        0.779357         1.25386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27730402     iterations=    13 aa     0.690920       -0.585628       -0.926212E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20261843     iterations=    18 aa      2.29934       -0.354780        -1.06507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23787390     iterations=    12 aa     -1.13933       -0.234969         2.30872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87360063     iterations=     9 aa     0.363381        -1.48289        0.197215    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.98977461     iterations=     7 aa     0.999470        -2.33019         1.19880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15253521     iterations=     9 aa     0.819341        -1.74518        -1.58744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42878264     iterations=     6 aa     -1.01851         1.94490        0.948447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15253521     iterations=    16 aa    -0.854403         1.50582        -1.57672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10290937     iterations=    12 aa     0.334868E-01    -2.10299       -0.634087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87360063     iterations=     8 aa     -1.29515        -1.15304        -1.48946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27730402     iterations=    18 aa     0.349757       -0.881283        -1.00168    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42878264     iterations=     7 aa     -2.11093         1.31046         1.46576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45031196     iterations=     8 aa      1.40517        0.110224         1.07092    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94381405     iterations=    10 aa     0.351460         1.35168       -0.392640    
guidesymopt> BEST orientation guidesym value     -22.98977461     for aa     0.9994695219        -2.330186569         1.198801899     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6236627     RMS=    0.7375538926E-02
guidesymcheck> mean and sd:         0.2266499680        0.5511932221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5768159398        3.5768159398       -3.5325965433
guidesymcheck> mean and sd:         0.2218250667        0.5165232113 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.1746215620        6.7514375019       -3.5325965433
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73891 E=    -120.631814915600     steps=  118 RMS= 0.75772E-02 Markov E=    -122.623662715596     t=     4372.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73892 E=    -122.627427010314     steps=   62 RMS= 0.74085E-02 Markov E=    -122.623662715596     t=     4372.0
guidesymopt> initial guidesym value for identity orientation=    -20.01269447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23739217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97866066     iterations=    11 aa     -1.37571        0.858940         1.66772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87894959     iterations=     7 aa     0.418834       -0.892819        -2.29158    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37044634     iterations=     8 aa      2.22241        0.590762        -1.15882    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16985109     iterations=    17 aa      1.15207         2.05574        0.122700E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14540961     iterations=    21 aa     0.829238        -1.92868       -0.333484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31660779     iterations=    20 aa     -2.35365       -0.538979        0.903444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87894959     iterations=     8 aa    -0.711368         2.71003        -1.11677    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45026708     iterations=     7 aa     -1.76055        0.512944        0.390075    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.45026708     iterations=     7 aa      1.39436        0.632136         1.63509    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.07860137     iterations=     8 aa     0.937897        0.286700       -0.896593    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16985109     iterations=    24 aa    -0.441907       -0.649722       -0.140114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91622917     iterations=    10 aa      1.23618       -0.423799         1.06375    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -23.07860137     iterations=    19 aa     -1.39864        0.874209         3.14279    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31682393     iterations=    11 aa     0.259308        0.228156E-01   -0.221572    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.07860137     iterations=     7 aa     -2.37303        0.428387        -1.01054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17909111     iterations=    13 aa      1.63845        0.715023E-01    0.127100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91248819     iterations=    11 aa    -0.757403        -1.67687       -0.344942    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -23.07860137     iterations=    11 aa      1.31125        -2.25555         1.28985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16985109     iterations=     6 aa    -0.527283         2.41678        0.689200    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16985109     iterations=     6 aa     0.174739       -0.837712         1.37684    
guidesymopt> BEST orientation guidesym value     -23.07860137     for aa     -1.398636382        0.8742085459         3.142794844     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.6274270     RMS=    0.7408530678E-02
guidesymcheck> mean and sd:         0.2199512706        0.5181633200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1731747515        3.1731747515       -3.5536213475
guidesymcheck> mean and sd:         0.2217577593        0.5476778220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.5509366536        6.7241114051       -3.5536213475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73893 E=    -122.426099891744     steps=   60 RMS= 0.63721E-02 Markov E=    -122.627427010314     t=     4372.1
guidesymopt> initial guidesym value for identity orientation=    -20.11256835    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33655546    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41196787     iterations=     8 aa     -1.37628         1.79538       -0.327418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94582665     iterations=    18 aa    -0.242170       -0.427203E-01    -1.51590    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52036061     iterations=    13 aa      1.40443        0.349884         1.32616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41196787     iterations=    11 aa     0.912383        0.781016         2.40884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31817931     iterations=    11 aa    -0.968586       -0.418552       -0.671548    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -23.28668052     iterations=    16 aa     0.808703        -2.34435         1.14510    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70033116     iterations=     7 aa     0.768071        0.938296E-01    -2.49327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12741926     iterations=    28 aa      1.53099        -1.23405        0.773972    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30145229     iterations=    12 aa     0.469985        -2.67006       -0.733811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46218773     iterations=    12 aa      1.70448         1.32529       -0.724604    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05805234     iterations=    20 aa     0.107599         1.38288       -0.116793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52036061     iterations=     7 aa     -1.25982         1.33914       -0.379648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37491489     iterations=    10 aa     0.219525        0.152224        0.656175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32096974     iterations=     8 aa    -0.946587         1.02211        -2.63294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98077758     iterations=    10 aa     -1.86608        0.682547        0.792218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28529930     iterations=    15 aa     -1.05216         1.30082        -1.36470    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37491489     iterations=    12 aa     0.254006        0.656867E-01   -0.461970E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52036061     iterations=     8 aa      1.37042       -0.479354E-01    0.865255    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30145229     iterations=     6 aa     -1.40650        -2.69540       -0.974968    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98077758     iterations=     8 aa     -2.18360       -0.416074         1.43359    
guidesymopt> BEST orientation guidesym value     -23.28668052     for aa     0.8087031647        -2.344346981         1.145102904     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4260999     RMS=    0.6372141314E-02
guidesymcheck> mean and sd:         0.2099437437        0.5376738773 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5431420491        3.5431420491       -3.6505418212
guidesymcheck> mean and sd:         0.2051708870        0.4877226735 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.8929548866        6.4360969357       -3.6505418212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73894 E=    -122.425957389850     steps=   59 RMS= 0.75819E-02 Markov E=    -122.426099891744     t=     4372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73895 E=    -121.545307392507     steps=   65 RMS= 0.62122E-02 Markov E=    -122.425957389850     t=     4372.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73896 E=    -119.773197494784     steps=   67 RMS= 0.75138E-02 Markov E=    -122.425957389850     t=     4372.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73897 E=    -122.426059178875     steps=   54 RMS= 0.69518E-02 Markov E=    -122.425957389850     t=     4372.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73898 E=    -121.824552057726     steps=   91 RMS= 0.50142E-02 Markov E=    -122.426059178875     t=     4372.3
Acceptance ratio for previous     50 steps=  0.5600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73899 E=    -122.627848891059     steps=   53 RMS= 0.79512E-02 Markov E=    -122.426059178875     t=     4372.4
guidesymopt> initial guidesym value for identity orientation=    -20.00698662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25101500    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19404028     iterations=    17 aa      1.09846        -1.44910        -1.31726    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31892562     iterations=    15 aa    -0.810030E-01    0.396403         3.11497    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.07547634     iterations=     7 aa      1.08919       -0.544520        -2.25827    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11186996     iterations=     8 aa     -2.27144       -0.984548        -1.75319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79034196     iterations=    12 aa      2.06081        0.381652        0.759464    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25101500     iterations=     7 aa      1.45273        -1.72502        0.202058    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30328420     iterations=    24 aa    -0.164593        -1.07275        -1.95884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83242320     iterations=     7 aa      2.92392        0.475922       -0.248618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32520728     iterations=    15 aa    -0.214770        -1.05940        0.219774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25101500     iterations=    19 aa    -0.659965        -2.29616       -0.815186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17979809     iterations=    13 aa     0.781242         2.21812        0.179695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23031220     iterations=    13 aa      1.53518         1.45979       -0.353809E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25885828     iterations=    38 aa    -0.484265       -0.855518        0.763492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11186996     iterations=    12 aa     -1.34131        0.442186         1.59956    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19404028     iterations=    10 aa     -1.45875       -0.463375        0.553364    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19404028     iterations=    15 aa     0.729100        -1.81793        -1.67554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17979809     iterations=    15 aa     -1.01708        0.219493        -2.35452    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92585858     iterations=     9 aa     0.995558        0.968090        -1.05323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19404028     iterations=    18 aa     0.569667        -1.93958        -1.79504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38945093     iterations=    14 aa     -1.22172         1.38071       -0.378709    
guidesymopt> BEST orientation guidesym value     -23.07547634     for aa      1.089193578       -0.5445201704        -2.258274427     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6278489     RMS=    0.7951172718E-02
guidesymcheck> mean and sd:         0.2199583345        0.5161310155 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1522708847        3.1522708847       -3.5541307758
guidesymcheck> mean and sd:         0.2223871503        0.5481537394 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.5497183455        6.7019892302       -3.5541307758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73900 E=    -121.726380276072     steps=   74 RMS= 0.53410E-02 Markov E=    -122.627848891059     t=     4372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73901 E=    -121.833902327966     steps=  108 RMS= 0.60447E-02 Markov E=    -122.627848891059     t=     4372.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73902 E=    -122.200678479667     steps=   91 RMS= 0.61295E-02 Markov E=    -122.627848891059     t=     4372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73903 E=    -121.728370950429     steps=   68 RMS= 0.63973E-02 Markov E=    -122.627848891059     t=     4372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73904 E=    -122.628668190550     steps=   55 RMS= 0.67614E-02 Markov E=    -122.627848891059     t=     4372.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73905 E=    -121.675194938982     steps=  132 RMS= 0.65959E-02 Markov E=    -122.628668190550     t=     4372.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73906 E=    -121.639098710868     steps=   57 RMS= 0.64758E-02 Markov E=    -122.628668190550     t=     4372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73907 E=    -120.539758178714     steps=   83 RMS= 0.78819E-02 Markov E=    -122.628668190550     t=     4372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73908 E=    -122.628198034570     steps=   60 RMS= 0.68156E-02 Markov E=    -122.628668190550     t=     4372.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73909 E=    -119.951603376043     steps=   84 RMS= 0.58881E-02 Markov E=    -122.628198034570     t=     4372.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73910 E=    -120.674969028071     steps=  134 RMS= 0.56449E-02 Markov E=    -122.628198034570     t=     4373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73911 E=    -121.381448919839     steps=   84 RMS= 0.52838E-02 Markov E=    -122.628198034570     t=     4373.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73912 E=    -122.627870025164     steps=   47 RMS= 0.70886E-02 Markov E=    -122.628198034570     t=     4373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73913 E=    -122.426301511565     steps=   69 RMS= 0.64614E-02 Markov E=    -122.627870025164     t=     4373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73914 E=    -122.628808404103     steps=   58 RMS= 0.45071E-02 Markov E=    -122.627870025164     t=     4373.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73915 E=    -121.953436092185     steps=   69 RMS= 0.61338E-02 Markov E=    -122.628808404103     t=     4373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73916 E=    -122.627573107284     steps=   48 RMS= 0.72001E-02 Markov E=    -122.628808404103     t=     4373.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73917 E=    -122.628256170231     steps=   94 RMS= 0.71523E-02 Markov E=    -122.627573107284     t=     4373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73918 E=    -122.628498309904     steps=   51 RMS= 0.67936E-02 Markov E=    -122.628256170231     t=     4373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73919 E=    -122.627822544283     steps=   48 RMS= 0.78948E-02 Markov E=    -122.628498309904     t=     4373.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73920 E=    -122.628460324948     steps=  100 RMS= 0.57493E-02 Markov E=    -122.627822544283     t=     4373.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73921 E=    -119.618541614827     steps=   89 RMS= 0.73035E-02 Markov E=    -122.628460324948     t=     4373.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73922 E=    -121.790733751878     steps=   57 RMS= 0.72995E-02 Markov E=    -122.628460324948     t=     4373.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73923 E=    -122.627370494481     steps=   64 RMS= 0.73546E-02 Markov E=    -122.628460324948     t=     4373.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73924 E=    -121.768376387089     steps=   67 RMS= 0.74036E-02 Markov E=    -122.627370494481     t=     4373.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73925 E=    -122.628759423638     steps=   77 RMS= 0.43678E-02 Markov E=    -122.627370494481     t=     4373.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73926 E=    -121.536105768761     steps=   63 RMS= 0.52959E-02 Markov E=    -122.628759423638     t=     4373.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73927 E=    -122.628570857472     steps=   61 RMS= 0.67999E-02 Markov E=    -122.628759423638     t=     4373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73928 E=    -120.937165290772     steps=   66 RMS= 0.69981E-02 Markov E=    -122.628570857472     t=     4373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73929 E=    -122.627930800156     steps=   58 RMS= 0.77666E-02 Markov E=    -122.628570857472     t=     4373.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73930 E=    -122.628514967338     steps=   53 RMS= 0.62886E-02 Markov E=    -122.627930800156     t=     4373.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73931 E=    -121.051981488873     steps=  102 RMS= 0.66783E-02 Markov E=    -122.628514967338     t=     4373.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73932 E=    -122.628157982963     steps=   58 RMS= 0.74846E-02 Markov E=    -122.628514967338     t=     4373.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73933 E=    -122.628325642510     steps=   55 RMS= 0.64940E-02 Markov E=    -122.628157982963     t=     4373.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73934 E=    -121.314467382329     steps=  194 RMS= 0.69026E-02 Markov E=    -122.628325642510     t=     4374.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73935 E=    -120.373076292625     steps=   71 RMS= 0.74618E-02 Markov E=    -122.628325642510     t=     4374.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73936 E=    -122.627783073462     steps=   67 RMS= 0.74716E-02 Markov E=    -122.628325642510     t=     4374.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73937 E=    -121.169057370636     steps=  103 RMS= 0.74677E-02 Markov E=    -122.627783073462     t=     4374.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73938 E=    -122.628498429521     steps=   54 RMS= 0.70244E-02 Markov E=    -122.627783073462     t=     4374.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73939 E=    -120.634124919543     steps=  139 RMS= 0.77893E-02 Markov E=    -122.628498429521     t=     4374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73940 E=    -122.628534327885     steps=   54 RMS= 0.62227E-02 Markov E=    -122.628498429521     t=     4374.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73941 E=    -120.046845008493     steps=   75 RMS= 0.67640E-02 Markov E=    -122.628534327885     t=     4374.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73942 E=    -120.046907627922     steps=   89 RMS= 0.59076E-02 Markov E=    -122.628534327885     t=     4374.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73943 E=    -122.628494395023     steps=   48 RMS= 0.59698E-02 Markov E=    -122.628534327885     t=     4374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73944 E=    -122.627891461119     steps=   60 RMS= 0.62943E-02 Markov E=    -122.628494395023     t=     4374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73945 E=    -121.757534804662     steps=   78 RMS= 0.77467E-02 Markov E=    -122.627891461119     t=     4374.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73946 E=    -121.774241353864     steps=  100 RMS= 0.79653E-02 Markov E=    -122.627891461119     t=     4374.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73947 E=    -121.439796283224     steps=   50 RMS= 0.79636E-02 Markov E=    -122.627891461119     t=     4374.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73948 E=    -122.170805457162     steps=   68 RMS= 0.50629E-02 Markov E=    -122.627891461119     t=     4374.7
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73949 E=    -122.628385867304     steps=   57 RMS= 0.63042E-02 Markov E=    -122.627891461119     t=     4374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73950 E=    -122.628450148523     steps=   55 RMS= 0.63132E-02 Markov E=    -122.628385867304     t=     4374.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73951 E=    -122.627996753424     steps=   45 RMS= 0.68796E-02 Markov E=    -122.628450148523     t=     4374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73952 E=    -122.425714897450     steps=   73 RMS= 0.76352E-02 Markov E=    -122.627996753424     t=     4374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73953 E=    -122.628005927941     steps=   53 RMS= 0.64818E-02 Markov E=    -122.627996753424     t=     4374.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73954 E=    -122.627858828768     steps=   45 RMS= 0.77523E-02 Markov E=    -122.628005927941     t=     4374.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73955 E=    -122.628589238388     steps=   53 RMS= 0.65722E-02 Markov E=    -122.627858828768     t=     4374.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73956 E=    -121.721934791389     steps=  101 RMS= 0.36670E-02 Markov E=    -122.628589238388     t=     4375.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73957 E=    -122.628402723993     steps=   68 RMS= 0.58840E-02 Markov E=    -122.628589238388     t=     4375.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73958 E=    -122.628873421945     steps=   54 RMS= 0.37277E-02 Markov E=    -122.628402723993     t=     4375.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73959 E=    -120.605303178322     steps=   71 RMS= 0.79369E-02 Markov E=    -122.628873421945     t=     4375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73960 E=    -121.481020438661     steps=   65 RMS= 0.71034E-02 Markov E=    -122.628873421945     t=     4375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73961 E=    -122.628043068039     steps=   47 RMS= 0.71730E-02 Markov E=    -122.628873421945     t=     4375.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73962 E=    -121.320653338737     steps=   80 RMS= 0.79503E-02 Markov E=    -122.628043068039     t=     4375.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73963 E=    -122.627884086581     steps=   67 RMS= 0.75775E-02 Markov E=    -122.628043068039     t=     4375.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73964 E=    -122.628591406629     steps=   87 RMS= 0.52647E-02 Markov E=    -122.627884086581     t=     4375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73965 E=    -122.628418535914     steps=   48 RMS= 0.53643E-02 Markov E=    -122.628591406629     t=     4375.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73966 E=    -121.959702678865     steps=   82 RMS= 0.64793E-02 Markov E=    -122.628418535914     t=     4375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73967 E=    -122.628868106645     steps=   43 RMS= 0.58873E-02 Markov E=    -122.628418535914     t=     4375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73968 E=    -121.372339780727     steps=   63 RMS= 0.58041E-02 Markov E=    -122.628868106645     t=     4375.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73969 E=    -122.628677279313     steps=   70 RMS= 0.49786E-02 Markov E=    -122.628868106645     t=     4375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73970 E=    -122.628514356048     steps=   49 RMS= 0.63329E-02 Markov E=    -122.628677279313     t=     4375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73971 E=    -122.628837363342     steps=   59 RMS= 0.42725E-02 Markov E=    -122.628514356048     t=     4375.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73972 E=    -122.089532568061     steps=   82 RMS= 0.31223E-02 Markov E=    -122.628837363342     t=     4375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73973 E=    -121.816837641316     steps=   55 RMS= 0.74297E-02 Markov E=    -122.628837363342     t=     4375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73974 E=    -121.694659371811     steps=   55 RMS= 0.71317E-02 Markov E=    -122.628837363342     t=     4375.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73975 E=    -121.828739902177     steps=  110 RMS= 0.68078E-02 Markov E=    -122.628837363342     t=     4375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73976 E=    -122.628205839498     steps=   52 RMS= 0.75545E-02 Markov E=    -122.628837363342     t=     4375.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73977 E=    -122.627852956394     steps=   61 RMS= 0.65738E-02 Markov E=    -122.628205839498     t=     4375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73978 E=    -121.595021921278     steps=   94 RMS= 0.55808E-02 Markov E=    -122.627852956394     t=     4375.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73979 E=    -121.332460986728     steps=   96 RMS= 0.43841E-02 Markov E=    -122.627852956394     t=     4375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73980 E=    -122.628060646791     steps=   57 RMS= 0.67606E-02 Markov E=    -122.627852956394     t=     4375.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73981 E=    -120.852249786769     steps=   74 RMS= 0.69837E-02 Markov E=    -122.628060646791     t=     4376.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73982 E=    -122.628789910238     steps=   54 RMS= 0.42394E-02 Markov E=    -122.628060646791     t=     4376.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73983 E=    -122.301758319964     steps=  100 RMS= 0.78918E-02 Markov E=    -122.628789910238     t=     4376.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73984 E=    -122.169789441851     steps=   57 RMS= 0.76697E-02 Markov E=    -122.628789910238     t=     4376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73985 E=    -120.117954003038     steps=   67 RMS= 0.74839E-02 Markov E=    -122.628789910238     t=     4376.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73986 E=    -121.402329864322     steps=   79 RMS= 0.68149E-02 Markov E=    -122.628789910238     t=     4376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73987 E=    -121.415648659785     steps=   62 RMS= 0.49282E-02 Markov E=    -122.628789910238     t=     4376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73988 E=    -121.074874592570     steps=   66 RMS= 0.55918E-02 Markov E=    -122.628789910238     t=     4376.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73989 E=    -121.523085407067     steps=  103 RMS= 0.70469E-02 Markov E=    -122.628789910238     t=     4376.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73990 E=    -122.628271205643     steps=  103 RMS= 0.62562E-02 Markov E=    -122.628789910238     t=     4376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73991 E=    -122.628570210434     steps=   92 RMS= 0.54989E-02 Markov E=    -122.628271205643     t=     4376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73992 E=    -122.628815740561     steps=   59 RMS= 0.58879E-02 Markov E=    -122.628570210434     t=     4376.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73993 E=    -120.329775553732     steps=  122 RMS= 0.69098E-02 Markov E=    -122.628815740561     t=     4376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73994 E=    -122.627856153747     steps=   52 RMS= 0.68535E-02 Markov E=    -122.628815740561     t=     4376.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73995 E=    -122.628786760419     steps=   50 RMS= 0.42329E-02 Markov E=    -122.627856153747     t=     4376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73996 E=    -121.697614884741     steps=   75 RMS= 0.55415E-02 Markov E=    -122.628786760419     t=     4376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73997 E=    -122.628654809720     steps=   48 RMS= 0.57260E-02 Markov E=    -122.628786760419     t=     4376.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73998 E=    -121.777803737821     steps=  122 RMS= 0.75755E-02 Markov E=    -122.628654809720     t=     4376.7
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      73999 E=    -122.628051433529     steps=   64 RMS= 0.79091E-02 Markov E=    -122.628654809720     t=     4376.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74000 E=    -122.628671711361     steps=   79 RMS= 0.57473E-02 Markov E=    -122.628051433529     t=     4376.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74001 E=    -121.912482356904     steps=   79 RMS= 0.65621E-02 Markov E=    -122.628671711361     t=     4376.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74002 E=    -122.628236767145     steps=   46 RMS= 0.71349E-02 Markov E=    -122.628671711361     t=     4376.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74003 E=    -121.127287349180     steps=   62 RMS= 0.79928E-02 Markov E=    -122.628236767145     t=     4376.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74004 E=    -122.367368392860     steps=   50 RMS= 0.77986E-02 Markov E=    -122.628236767145     t=     4376.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74005 E=    -122.628911488115     steps=   51 RMS= 0.36149E-02 Markov E=    -122.628236767145     t=     4377.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74006 E=    -120.246582630262     steps=  128 RMS= 0.64690E-02 Markov E=    -122.628911488115     t=     4377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74007 E=    -122.628245921142     steps=   56 RMS= 0.65633E-02 Markov E=    -122.628911488115     t=     4377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74008 E=    -121.474738576676     steps=   75 RMS= 0.77445E-02 Markov E=    -122.628245921142     t=     4377.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74009 E=    -122.627430317230     steps=   72 RMS= 0.71656E-02 Markov E=    -122.628245921142     t=     4377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74010 E=    -120.721965198896     steps=   62 RMS= 0.53849E-02 Markov E=    -122.627430317230     t=     4377.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74011 E=    -121.732975865764     steps=   82 RMS= 0.78232E-02 Markov E=    -122.627430317230     t=     4377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74012 E=    -122.084835277231     steps=   88 RMS= 0.55143E-02 Markov E=    -122.627430317230     t=     4377.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74013 E=    -121.509079677766     steps=   71 RMS= 0.70750E-02 Markov E=    -122.627430317230     t=     4377.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74014 E=    -121.731170187158     steps=   64 RMS= 0.70984E-02 Markov E=    -122.627430317230     t=     4377.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74015 E=    -122.628685066066     steps=   66 RMS= 0.59405E-02 Markov E=    -122.627430317230     t=     4377.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74016 E=    -120.429128616758     steps=   93 RMS= 0.51701E-02 Markov E=    -122.628685066066     t=     4377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74017 E=    -122.627890516698     steps=   43 RMS= 0.64763E-02 Markov E=    -122.628685066066     t=     4377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74018 E=    -121.769077368574     steps=   59 RMS= 0.69570E-02 Markov E=    -122.627890516698     t=     4377.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74019 E=    -122.293507530738     steps=   71 RMS= 0.76514E-02 Markov E=    -122.627890516698     t=     4377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74020 E=    -122.628394187728     steps=   48 RMS= 0.64599E-02 Markov E=    -122.627890516698     t=     4377.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74021 E=    -121.600542642968     steps=   78 RMS= 0.63214E-02 Markov E=    -122.628394187728     t=     4377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74022 E=    -122.628959344789     steps=   64 RMS= 0.35994E-02 Markov E=    -122.628394187728     t=     4377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74023 E=    -122.628693796040     steps=   68 RMS= 0.54480E-02 Markov E=    -122.628959344789     t=     4377.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74024 E=    -122.103614532591     steps=   86 RMS= 0.64762E-02 Markov E=    -122.628693796040     t=     4377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74025 E=    -120.796349075887     steps=   69 RMS= 0.75515E-02 Markov E=    -122.628693796040     t=     4377.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74026 E=    -122.628008529247     steps=   44 RMS= 0.79054E-02 Markov E=    -122.628693796040     t=     4377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74027 E=    -121.343748834547     steps=   65 RMS= 0.71606E-02 Markov E=    -122.628008529247     t=     4377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74028 E=    -122.627885078449     steps=   58 RMS= 0.66815E-02 Markov E=    -122.628008529247     t=     4377.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74029 E=    -122.622698231741     steps=  118 RMS= 0.68369E-02 Markov E=    -122.627885078449     t=     4378.0
guidesymopt> initial guidesym value for identity orientation=    -19.95570049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42255078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30070485     iterations=    11 aa    -0.279388        0.871826E-02    -1.83369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85828900     iterations=     5 aa     -1.03696         1.76657         1.98977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85828900     iterations=    11 aa     0.612453        -1.78683         1.75086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28736775     iterations=    12 aa      2.36876       -0.746327        -1.13300    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.94428427     iterations=    15 aa     0.548398        -2.38317         1.05212    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17367862     iterations=     8 aa    -0.403215         1.71269        0.642189E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22755520     iterations=    13 aa      1.21537        -1.39881       -0.949716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28736775     iterations=     9 aa      2.38123       -0.501957        -1.05056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28736775     iterations=     9 aa      2.01059        -1.94152        -1.42741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78669027     iterations=     5 aa    -0.723999         2.95990       -0.448956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17367862     iterations=    19 aa    -0.757005         1.60400        0.368583    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12044378     iterations=    16 aa     0.538245        0.873798        -1.95324    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83936804     iterations=     7 aa      1.62330        -1.16894         1.62008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12044378     iterations=    10 aa    -0.433477        0.738651        0.569217E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28736775     iterations=    10 aa    -0.418530         2.36834        0.996488    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.94428427     iterations=    17 aa    -0.540257        -2.20853        0.602008    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04683383     iterations=     8 aa     -1.55353        -1.39016        -2.44029    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42255078     iterations=     7 aa     -1.40087         1.85605       -0.450926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22755520     iterations=     9 aa     -1.38213        0.160637        0.129890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65774669     iterations=    10 aa     0.121243        0.745377        -2.64862    
guidesymopt> BEST orientation guidesym value     -22.94428427     for aa     0.5483978540        -2.383166226         1.052124444     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6226982     RMS=    0.6836925093E-02
guidesymcheck> mean and sd:         0.1833121870        0.4533961981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1109287788        3.1109287788       -3.5366338229
guidesymcheck> mean and sd:         0.1814782912        0.4723468382 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3563715533        6.4673003321       -3.5366338229
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74030 E=    -122.628576444929     steps=   74 RMS= 0.64090E-02 Markov E=    -122.622698231741     t=     4378.1
guidesymopt> initial guidesym value for identity orientation=    -19.97883792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.25715438    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17636969     iterations=     8 aa     -1.46036         1.61507        0.510214E-03
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52965449     iterations=    17 aa      1.93243        -1.76690       -0.260135    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42319771     iterations=    12 aa     0.756404E-01    -1.60157        -1.65424    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -23.25715438     iterations=    10 aa    -0.782948         1.06264         2.55694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35327996     iterations=    13 aa     0.860144       -0.882448         1.74567    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23289274     iterations=     7 aa    -0.552084         1.67540        0.192517    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.25715438     iterations=    12 aa     0.947474        -2.33706         1.18677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17988925     iterations=     9 aa     -1.36794       -0.616884         1.93033    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -23.25715438     iterations=    12 aa     0.652666        0.682277        0.447885E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04128589     iterations=    10 aa     -1.72436        0.485464        0.797763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98917781     iterations=     8 aa     -1.52085        -1.09966        -1.55998    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.25715438     iterations=    16 aa     -1.71838        -1.37400       -0.122043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91932842     iterations=     7 aa     -1.64000        0.801547         1.97947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04128589     iterations=     6 aa     -1.84419        0.150680         1.06889    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.25715438     iterations=     7 aa      1.03291        0.302355E-01    -1.38570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25488646     iterations=    12 aa     0.562185         1.25542        -2.05983    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -23.25715438     iterations=    11 aa     -2.37323        0.536485        -1.04907    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03707834     iterations=    11 aa    -0.405341E-01   -0.647656       -0.783529    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.25715438     iterations=    15 aa     0.975907        -1.11870        -2.90144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25488646     iterations=    11 aa    -0.139135         1.16855        -1.13615    
guidesymopt> BEST orientation guidesym value     -23.25715438     for aa     0.9474740300        -2.337061900         1.186767043     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.6285764     RMS=    0.6408976589E-02
guidesymcheck> mean and sd:         0.1698081953        0.4454911579 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.7700971687        2.7700971687       -3.5541942089
guidesymcheck> mean and sd:         0.1354559396        0.3103271768 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.3821920777        2.7780822318       -2.8222915648
      28        1.4192232982        4.1893204669       -3.5541942089
guidesymcheck> suggest replacing atom       28 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74031 E=     -122.6281614472 steps=   50 RMS= 0.78069E-02                               t=     4378.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74032 E=     -122.6285795645 steps=   47 RMS= 0.48825E-02                               t=     4378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74033 E=    -121.694281755010     steps=   84 RMS= 0.55737E-02 Markov E=    -122.628576444929     t=     4378.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74034 E=    -122.519528161276     steps=   80 RMS= 0.57333E-02 Markov E=    -122.628576444929     t=     4378.2
guidesymopt> initial guidesym value for identity orientation=    -19.99038449    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.56063152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16643345     iterations=     9 aa      1.70345         1.20494        -1.56195    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20530993     iterations=     8 aa     0.232645        -1.38319         1.60539    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09166759     iterations=    10 aa      1.36012        0.407189E-01     1.95774    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.56063152     iterations=     8 aa     0.245446        0.947234        0.967618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16518628     iterations=     9 aa     -1.35220        0.402089       -0.167199    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14113179     iterations=    11 aa     0.747204        0.871040         2.49941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02541964     iterations=    14 aa      1.15495        -1.14662        -1.46673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22937949     iterations=    11 aa     0.833399       -0.497276         1.09430    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30073799     iterations=    12 aa     0.333068         2.02125        0.421146E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39030641     iterations=    13 aa    -0.706198        -2.25351        -1.22506    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30073799     iterations=    11 aa    -0.221422        -1.07070       -0.122564E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06483639     iterations=    11 aa      2.43154         1.88408        0.178635E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82222907     iterations=    19 aa     0.231343       -0.169220        -1.16868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89454252     iterations=     7 aa    -0.230125        -1.64841       -0.436497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32860848     iterations=    11 aa     0.471056         2.13505        -1.73364    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.56063152     iterations=    16 aa     -1.59701         2.54648        -1.48012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20530993     iterations=    11 aa    -0.557570         2.10151         1.31321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02541964     iterations=    24 aa      1.36918       -0.640308       -0.928703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23027016     iterations=    15 aa      2.10650         1.95235       -0.897707E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30073799     iterations=    22 aa     0.811701       -0.941977         1.61117    
guidesymopt> BEST orientation guidesym value     -22.56063152     for aa     0.7800009929        -2.360455417         1.119439019     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.5195282     RMS=    0.5733254142E-02
guidesymcheck> mean and sd:         0.2193978968        0.4365357678 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.6672107803        2.6672107803       -3.5156943027
guidesymcheck> mean and sd:         0.2237289621        0.4848916410 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      17        1.9690686952        3.4423924950       -2.9610256956
      28        3.0929968214        5.7602076017       -3.5156943027
guidesymcheck> suggest replacing atom       28 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74035 E=     -122.5192943938 steps=   50 RMS= 0.66069E-02                               t=     4378.3
guidesymcheck> suggest replacing atom       17 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74036 E=     -122.5193733948 steps=   49 RMS= 0.63320E-02                               t=     4378.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74037 E=    -122.519203307552     steps=   56 RMS= 0.71417E-02 Markov E=    -122.519528161276     t=     4378.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74038 E=    -122.191364751712     steps=  118 RMS= 0.68207E-02 Markov E=    -122.519203307552     t=     4378.5
guidesymopt> initial guidesym value for identity orientation=    -19.88837049    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01751242    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94963004     iterations=    10 aa      1.91448        0.454677       -0.811730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94367383     iterations=    13 aa      2.02941        0.920461        -1.78183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85350213     iterations=    11 aa     -2.75411        0.260736        0.831038    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99327833     iterations=    15 aa     -1.13711        0.749946        -2.23594    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93404341     iterations=     8 aa     -2.58528       -0.752130         1.31136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99327833     iterations=    13 aa     0.452551        -1.26329         2.17649    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.07451167     iterations=    11 aa    -0.390959       -0.661458         2.66964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.53036103     iterations=    13 aa     0.521071         1.32684        0.684966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04801308     iterations=    19 aa     -2.32747       -0.491738E-01    0.975418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06646250     iterations=     8 aa    -0.230704E-01     2.02934        -1.46617    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01751242     iterations=    18 aa     -3.20463        -1.00440        0.235314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65100782     iterations=    10 aa      2.37605       -0.210515       -0.454124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80015923     iterations=     8 aa     -1.81900       -0.538817        -1.70787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99327833     iterations=    10 aa     -1.14564        0.670136E-01    -1.33451    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.10813313     iterations=    10 aa      1.83807        -1.03006        0.333989    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99553733     iterations=    10 aa      2.52578        0.525401         1.08469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.67731122     iterations=     5 aa     -1.40411        0.884298         1.40703    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.34575635     iterations=    18 aa     0.362660        -2.37763        0.987137    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94963004     iterations=    13 aa     -1.46333        0.457838        -1.91188    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93404341     iterations=     8 aa     0.707775       -0.620270        0.745133    
guidesymopt> BEST orientation guidesym value     -22.34575635     for aa     0.3626599995        -2.377626049        0.9871366613     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1913648     RMS=    0.6820666343E-02
guidesymcheck> mean and sd:         0.2434039472        0.5231891043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6042351780        3.6042351780       -3.6516540705
guidesymcheck> mean and sd:         0.2245818614        0.3839959057 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8474746842        5.4517098622       -3.6516540705
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74039 E=    -122.191049035355     steps=   51 RMS= 0.75920E-02 Markov E=    -122.191364751712     t=     4378.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74040 E=    -120.518423080426     steps=  102 RMS= 0.60843E-02 Markov E=    -122.191049035355     t=     4378.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74041 E=    -121.385645986654     steps=  102 RMS= 0.79333E-02 Markov E=    -122.191049035355     t=     4378.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74042 E=    -121.942932691876     steps=  128 RMS= 0.68510E-02 Markov E=    -122.191049035355     t=     4378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74043 E=    -120.863477433004     steps=   71 RMS= 0.68785E-02 Markov E=    -122.191049035355     t=     4378.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74044 E=    -122.167999877217     steps=   56 RMS= 0.63617E-02 Markov E=    -122.191049035355     t=     4378.8
guidesymopt> initial guidesym value for identity orientation=    -19.88196722    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.38405446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96437636     iterations=    15 aa      1.88049         1.06283        -1.68667    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06035932     iterations=    14 aa     -1.67616        -1.21649         1.55903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84891660     iterations=    13 aa    -0.629584         2.42903       -0.562262E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.38405446     iterations=    10 aa    -0.230957        -2.29722        0.745535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50065554     iterations=    19 aa    -0.512297        0.768464        0.724322    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07587019     iterations=     9 aa      1.18781        0.404521         2.13779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04772369     iterations=    11 aa     0.912077        0.170569E-01     1.13262    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05078101     iterations=    16 aa    -0.451722        0.327775       -0.546436    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95545083     iterations=     8 aa     -1.19728       -0.496953       -0.758514    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86108441     iterations=    13 aa     -1.61590       -0.959383        0.287092    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85144609     iterations=    16 aa     0.856921         1.41270        -1.82736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05078101     iterations=    15 aa      1.15945        -2.43774       -0.536402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95545083     iterations=    12 aa    -0.390120        -1.23451        0.741911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05078101     iterations=    10 aa    -0.400160E-01    0.693757        -2.25955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01505866     iterations=    21 aa     0.471699         2.14599        0.790355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01505866     iterations=     9 aa    -0.493708       -0.957252        0.743238    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.38405446     iterations=     7 aa    -0.651413         1.07804         2.40672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96437636     iterations=    18 aa     0.763333         1.68978       -0.885638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10034088     iterations=    11 aa    -0.277135        -2.26993        -1.04170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83273958     iterations=     6 aa     -1.63451        0.623509       -0.777390    
guidesymopt> BEST orientation guidesym value     -22.38405446     for aa    -0.2309565793        -2.297221185        0.7455350728     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1679999     RMS=    0.6361728783E-02
guidesymcheck> mean and sd:         0.2403715360        0.5132575050 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.4907096640        3.4907096640       -3.6107493249
guidesymcheck> mean and sd:         0.2241766262        0.3844195077 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.8459502357        5.3366598997       -3.6107493249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74045 E=    -122.166687681663     steps=   69 RMS= 0.79790E-02 Markov E=    -122.167999877217     t=     4378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74046 E=    -122.168439359475     steps=   51 RMS= 0.47151E-02 Markov E=    -122.166687681663     t=     4378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74047 E=    -122.167209313534     steps=   50 RMS= 0.57194E-02 Markov E=    -122.168439359475     t=     4378.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74048 E=    -122.011722884042     steps=   68 RMS= 0.76161E-02 Markov E=    -122.167209313534     t=     4379.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74049 E=    -120.876640877569     steps=   66 RMS= 0.54575E-02 Markov E=    -122.167209313534     t=     4379.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74050 E=    -121.897097011422     steps=   74 RMS= 0.73738E-02 Markov E=    -122.167209313534     t=     4379.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74051 E=    -122.154503520734     steps=   79 RMS= 0.53273E-02 Markov E=    -122.167209313534     t=     4379.1
guidesymopt> initial guidesym value for identity orientation=    -19.83855202    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90811695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73110501     iterations=    11 aa    -0.625042        -2.00937         1.26289    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.31041940     iterations=     8 aa     0.708187        0.621880       -0.132198    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.31041940     iterations=    16 aa    -0.386230         1.08739         2.04042    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86889482     iterations=     9 aa    -0.147792         1.75783       -0.176116    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.31041940     iterations=    21 aa    -0.177326         1.07138         1.72623    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90811695     iterations=    11 aa      1.99198         2.08395        0.512914E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80329970     iterations=    11 aa     0.463901       -0.800487        0.150986    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01758266     iterations=    13 aa      2.18209        0.762333        -1.19978    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.31041940     iterations=     9 aa      1.02768       -0.949719        -2.74741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61076705     iterations=     9 aa     -1.46804        -1.23393        -1.45110    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84546580     iterations=    20 aa      2.13765       -0.935072        0.546609    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.31041940     iterations=    16 aa    -0.666360        -2.15072        0.527530    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80329970     iterations=    15 aa    -0.114129       -0.964799        -1.03873    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73050427     iterations=     8 aa     -1.82156        0.779729         1.94701    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72821728     iterations=     9 aa     0.293969       -0.553062        0.333289    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87317306     iterations=    11 aa     0.889626        -1.37830         2.16371    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.31041940     iterations=    10 aa     -2.18724         1.53727        -1.34218    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86889482     iterations=    29 aa     -1.38102         1.23739        0.908814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88411839     iterations=     9 aa    -0.474379       -0.983176        0.782893    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.31041940     iterations=    19 aa     -1.18388        0.946783         2.96177    
guidesymopt> BEST orientation guidesym value     -22.31041940     for aa    -0.1773258731         1.071383911         1.726227783     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.1545035     RMS=    0.5327286487E-02
guidesymcheck> mean and sd:         0.2214876569        0.3859615952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8938908971        1.8938908971       -3.6313719138
guidesymcheck> mean and sd:         0.2369168204        0.5098232126 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.5062651248        5.4001560220       -3.6313719138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74052 E=    -122.154597704776     steps=   59 RMS= 0.60931E-02 Markov E=    -122.154503520734     t=     4379.2
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74053 E=    -121.578416578668     steps=   72 RMS= 0.73540E-02 Markov E=    -122.154597704776     t=     4379.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74054 E=    -120.834498462069     steps=   57 RMS= 0.78757E-02 Markov E=    -122.154597704776     t=     4379.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74055 E=    -122.153725429777     steps=   52 RMS= 0.71076E-02 Markov E=    -122.154597704776     t=     4379.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74056 E=    -122.153702257721     steps=   62 RMS= 0.69105E-02 Markov E=    -122.153725429777     t=     4379.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74057 E=    -120.827402866209     steps=   99 RMS= 0.73766E-02 Markov E=    -122.153702257721     t=     4379.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74058 E=    -121.159250307043     steps=   66 RMS= 0.75597E-02 Markov E=    -122.153702257721     t=     4379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74059 E=    -120.417102449383     steps=   70 RMS= 0.70195E-02 Markov E=    -122.153702257721     t=     4379.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74060 E=    -122.191311659479     steps=   61 RMS= 0.79058E-02 Markov E=    -122.153702257721     t=     4379.5
guidesymopt> initial guidesym value for identity orientation=    -19.82004077    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26652536    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82622352     iterations=    10 aa     0.326077       -0.552102        0.435715    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82622352     iterations=     9 aa    -0.136958       -0.649896       -0.995004    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60266669     iterations=     7 aa      1.68258        0.413128        -1.72851    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18437071     iterations=    10 aa      2.64602        -1.11238        -1.69974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76956661     iterations=     9 aa      1.45073       -0.152670       -0.446781    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.26652536     iterations=     9 aa      1.46790        -2.20172         1.31601    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.26652536     iterations=    12 aa      1.08918       -0.553729        -2.29307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.60266669     iterations=    10 aa     -2.06975        0.438065         2.37076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93950562     iterations=     6 aa    -0.137950E-01     1.86382        -2.17514    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.26652536     iterations=    13 aa     0.796029        0.513959       -0.409532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18437071     iterations=    13 aa     -2.35393        0.962992         1.50878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17119460     iterations=     8 aa      1.26341       -0.565768        0.147185    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71427961     iterations=     8 aa    -0.444209        0.568043         2.74310    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22397833     iterations=    10 aa    -0.137187E-01    -2.25862       -0.896079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01845669     iterations=    12 aa     0.608665        -1.24677        0.426462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26586444     iterations=    10 aa      2.52364        0.914814        0.501492    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.26652536     iterations=    11 aa      1.94697        -1.99051         1.41457    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82585972     iterations=    13 aa     -1.03243         1.33323        0.676139E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99318213     iterations=    11 aa     0.152832         2.23360        0.945531    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01845669     iterations=    20 aa     -2.07319        0.406204         1.60186    
guidesymopt> BEST orientation guidesym value     -22.26652536     for aa     0.5651220736        0.7547849879        0.2467529629     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1913117     RMS=    0.7905804802E-02
guidesymcheck> mean and sd:         0.2492469072        0.4006998788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7682310861        1.7682310861       -3.6537094012
guidesymcheck> mean and sd:         0.2640830396        0.5288563004 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.6178191721        5.3860502582       -3.6537094012
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74061 E=    -122.167619551225     steps=  107 RMS= 0.64534E-02 Markov E=    -122.191311659479     t=     4379.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74062 E=    -122.191194653691     steps=   64 RMS= 0.78605E-02 Markov E=    -122.191311659479     t=     4379.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74063 E=    -122.168568086957     steps=   51 RMS= 0.58362E-02 Markov E=    -122.191194653691     t=     4379.6
guidesymopt> initial guidesym value for identity orientation=    -19.94781191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.25276275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81702290     iterations=     9 aa     0.439226         2.39863         1.25476    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22806149     iterations=     6 aa    -0.642956       -0.886318       -0.770492    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.25276275     iterations=    13 aa     -1.18170        -1.87034        0.245410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98743425     iterations=     9 aa     -1.32518       -0.678120         1.04650    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22806149     iterations=    18 aa    -0.149803        -1.05454        0.106889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96888542     iterations=     9 aa     0.734259       -0.444856        0.980662E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96888542     iterations=    10 aa     0.279845       -0.877645        -1.24268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81702290     iterations=     7 aa      1.34937         1.76981        0.791406    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98275781     iterations=    10 aa     -2.59240       -0.379047         1.27836    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.25276275     iterations=    27 aa     0.605674        -2.37439         1.06937    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85796658     iterations=     8 aa      1.38996       -0.459132        0.811523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40992083     iterations=    11 aa      1.24895         2.71687        0.839833    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12066321     iterations=    15 aa      1.01648        -1.22078         2.73396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98743425     iterations=    10 aa    -0.447021        -1.91519         2.32023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98743425     iterations=     8 aa     -1.26543        0.652818       -0.517540    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85794440     iterations=    15 aa     -1.64665        0.599529       -0.733182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40992083     iterations=    12 aa    -0.562420       -0.138963E-01    0.759289    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75153481     iterations=     7 aa     -1.85497       -0.491549        -1.81271    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98743425     iterations=    11 aa     0.610319         2.21836         1.93535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40992083     iterations=    12 aa      1.01463        -2.51686       -0.559834    
guidesymopt> BEST orientation guidesym value     -22.25276275     for aa     0.6056738806        -2.374386313         1.069374878     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1685681     RMS=    0.5836229499E-02
guidesymcheck> mean and sd:         0.2622141004        0.5169883426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.4780887456        3.4780887456       -3.6147247965
guidesymcheck> mean and sd:         0.2516149153        0.4045988306 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4853462383        2.6867024697       -3.5594817412
      28        1.8243069833        5.3023957290       -3.6147247965
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74064 E=     -121.5087516760 steps=   58 RMS= 0.75974E-02                               t=     4379.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74065 E=     -121.3775952595 steps=   70 RMS= 0.64724E-02                               t=     4379.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74066 E=    -119.059392772455     steps=  134 RMS= 0.57007E-02 Markov E=    -122.168568086957     t=     4379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74067 E=    -119.973614090916     steps=   60 RMS= 0.68831E-02 Markov E=    -122.168568086957     t=     4379.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74068 E=    -122.167521630358     steps=   71 RMS= 0.66703E-02 Markov E=    -122.168568086957     t=     4379.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74069 E=    -121.121356355636     steps=   80 RMS= 0.56070E-02 Markov E=    -122.167521630358     t=     4379.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74070 E=    -122.191514163167     steps=   57 RMS= 0.49274E-02 Markov E=    -122.167521630358     t=     4380.0
guidesymopt> initial guidesym value for identity orientation=    -19.91862475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13576478    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07552473     iterations=     6 aa     0.993933        -1.62988       -0.496750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.75311136     iterations=    22 aa     -1.89442       -0.399590        -1.85822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77549880     iterations=     9 aa     -1.21862        0.720907        0.781954    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07552473     iterations=    12 aa    -0.657782         1.10956       -0.647793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75311136     iterations=    17 aa     -1.91502        0.687074         1.95721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10249579     iterations=    20 aa    -0.993232       -0.398598       -0.547871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13090514     iterations=    14 aa    -0.212305E-01    0.945582        -1.18327    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.13576478     iterations=     8 aa    -0.210980       -0.133996       -0.518963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93996811     iterations=    16 aa    -0.326653         2.42577       -0.836655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94463632     iterations=     8 aa      1.03887         1.82828         1.68242    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.38011697     iterations=     6 aa     0.362381       -0.384364        -1.10220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95895614     iterations=     9 aa    -0.187036       -0.970235        -1.08708    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94463632     iterations=     9 aa      1.73817        0.163729        0.383057    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.21567295     iterations=    12 aa     0.581709         1.16263        -2.20477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13576478     iterations=     6 aa     0.158123       -0.284311         2.48725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94463632     iterations=     9 aa     -1.16833        0.870905       -0.780843    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01837741     iterations=    11 aa    -0.303589E-01   -0.920000E-01     1.61330    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09513419     iterations=     9 aa     0.154822E-01    -1.05836        -1.31706    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94463632     iterations=     8 aa    -0.448269         1.64495        -1.81724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09513419     iterations=    10 aa      1.04072       -0.150779         1.26489    
guidesymopt> BEST orientation guidesym value     -20.21567295     for aa     0.5817093596         1.162631406        -2.204772721     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1915142     RMS=    0.4927367857E-02
guidesymcheck> mean and sd:         0.4926682658        0.3423212710 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7724154636        1.7724154636       -3.6262510350
guidesymcheck> mean and sd:         0.4989761103        0.3351977490 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74071 E=    -122.191236514060     steps=   89 RMS= 0.62286E-02 Markov E=    -122.191514163167     t=     4380.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74072 E=    -122.191211960420     steps=   62 RMS= 0.65095E-02 Markov E=    -122.191236514060     t=     4380.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74073 E=    -119.160047167859     steps=   88 RMS= 0.77046E-02 Markov E=    -122.191211960420     t=     4380.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74074 E=    -122.191640795822     steps=   85 RMS= 0.50582E-02 Markov E=    -122.191211960420     t=     4380.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74075 E=    -122.168123081203     steps=   54 RMS= 0.48170E-02 Markov E=    -122.191640795822     t=     4380.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74076 E=    -122.191009261067     steps=   45 RMS= 0.77870E-02 Markov E=    -122.191640795822     t=     4380.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74077 E=    -121.558289268301     steps=   63 RMS= 0.77450E-02 Markov E=    -122.191009261067     t=     4380.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74078 E=    -120.034975706008     steps=   61 RMS= 0.63195E-02 Markov E=    -122.191009261067     t=     4380.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74079 E=    -119.489890905476     steps=   86 RMS= 0.74613E-02 Markov E=    -122.191009261067     t=     4380.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74080 E=    -120.311934848081     steps=  113 RMS= 0.78308E-02 Markov E=    -122.191009261067     t=     4380.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74081 E=    -119.897190730984     steps=   99 RMS= 0.70671E-02 Markov E=    -122.191009261067     t=     4380.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74082 E=    -121.635426271962     steps=   82 RMS= 0.47650E-02 Markov E=    -122.191009261067     t=     4380.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74083 E=    -121.407427418843     steps=   71 RMS= 0.79573E-02 Markov E=    -122.191009261067     t=     4380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74084 E=    -122.191102205724     steps=   47 RMS= 0.67644E-02 Markov E=    -122.191009261067     t=     4380.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74085 E=    -120.447287825192     steps=   83 RMS= 0.38314E-02 Markov E=    -122.191102205724     t=     4380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74086 E=    -121.633999019837     steps=   60 RMS= 0.75746E-02 Markov E=    -122.191102205724     t=     4380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74087 E=    -120.817049961916     steps=   64 RMS= 0.66867E-02 Markov E=    -122.191102205724     t=     4380.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74088 E=    -122.191271708021     steps=   70 RMS= 0.57528E-02 Markov E=    -122.191102205724     t=     4380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74089 E=    -121.891126273070     steps=   73 RMS= 0.76360E-02 Markov E=    -122.191271708021     t=     4380.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74090 E=    -121.349055534086     steps=   80 RMS= 0.78010E-02 Markov E=    -122.191271708021     t=     4380.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74091 E=    -122.167483771852     steps=  110 RMS= 0.73760E-02 Markov E=    -122.191271708021     t=     4380.9
guidesymopt> initial guidesym value for identity orientation=    -19.84586356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79896152    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01024392     iterations=    11 aa    -0.968818       -0.122902       -0.385994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05232800     iterations=     9 aa     -1.07118         2.33836        0.288032E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87318387     iterations=     9 aa     0.235750        0.827511        0.107060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85795244     iterations=    20 aa     -2.06706        0.197991         2.16273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94377527     iterations=    13 aa      1.07116         1.55796        -1.11249    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83994772     iterations=     8 aa      1.44710         1.77106         1.59725    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50983502     iterations=    11 aa      2.05046         1.69399         1.47865    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50983502     iterations=     8 aa     0.213998         1.16481        -1.75215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24943657     iterations=     6 aa     -2.17253        0.503428        0.614905    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87318387     iterations=     7 aa     0.270216        0.816472        0.281708E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85795244     iterations=    16 aa     -1.47866        -1.07184        -1.41655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07525877     iterations=     8 aa      1.19240         1.43810        0.568298E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36078756     iterations=    20 aa     -1.57564         1.68399         1.09314    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02260241     iterations=    16 aa     0.585719        -1.25612         2.26306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50983502     iterations=     9 aa      2.30129        0.368448         1.05015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01024392     iterations=     9 aa    -0.200508        -1.14494         1.92595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.45157857     iterations=     9 aa     -1.54613        -1.76998       -0.825297    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79896152     iterations=    10 aa     -2.05067         1.85882        -1.48850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94377527     iterations=    11 aa     -2.10454        0.334745         1.68428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59790542     iterations=     8 aa     0.331709        0.602568         2.54771    
guidesymopt> BEST orientation guidesym value     -20.79896152     for aa     -2.353049406        0.7172611523        -1.197288775     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1674838     RMS=    0.7376047490E-02
guidesymcheck> mean and sd:         0.4284902214        0.4885396218 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.0562254741        3.0562254741       -3.6088466988
guidesymcheck> mean and sd:         0.4235735276        0.4486976300 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.7278396297        5.7840651038       -3.6088466988
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74092 E=    -119.934349901980     steps=  111 RMS= 0.57222E-02 Markov E=    -122.167483771852     t=     4381.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74093 E=    -122.154897674696     steps=   81 RMS= 0.41165E-02 Markov E=    -122.167483771852     t=     4381.1
guidesymopt> initial guidesym value for identity orientation=    -19.81774596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.06626258    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.06626258     iterations=    12 aa      1.09701       -0.380178        -2.07335    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51975882     iterations=     8 aa     0.635653E-01    -1.59670        -1.69932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.55025730     iterations=     9 aa     0.377521E-01    -1.27663         2.40472    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00061021     iterations=    14 aa     0.182610         1.77326       -0.465431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91668095     iterations=    10 aa     0.611034        -1.26782         2.29710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04286860     iterations=    16 aa      2.01772        0.281244       -0.911428    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47981585     iterations=    14 aa     -1.39058       -0.956113E-01    -2.26867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61156904     iterations=     9 aa     -1.94811       -0.445159        -1.62232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47981585     iterations=     8 aa      2.11347        0.894773        -1.11035    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78254640     iterations=     9 aa      2.20345         1.79884       -0.773893    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20174893     iterations=    14 aa     -2.79661        -1.26778        -1.59745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94830855     iterations=    15 aa     0.103895        -1.51814        -1.12412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.66670431     iterations=    15 aa     0.841422        -1.49556        -2.17456    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51975882     iterations=     8 aa    -0.922717         1.60446       -0.793788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78254640     iterations=    10 aa     0.254254       -0.506127        0.263476    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.78254640     iterations=     6 aa    -0.551770       -0.466058        -2.32006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91668095     iterations=    10 aa     0.459648        -1.26811         2.13077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.75499271     iterations=     7 aa     0.649533E-01    -1.81623       -0.739183    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.06626258     iterations=    14 aa     0.612928        0.714384        0.104923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89596577     iterations=     8 aa     -1.40089        0.841945E-01    0.143140    
guidesymopt> BEST orientation guidesym value     -22.06626258     for aa     0.6129280936        0.7143838134        0.1049232806     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1548977     RMS=    0.4116523472E-02
guidesymcheck> mean and sd:         0.2748507832        0.4136153879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8119856185        1.8119856185       -3.6278789249
guidesymcheck> mean and sd:         0.2871193981        0.5292836003 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.5036434780        5.3156290965       -3.6278789249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74094 E=    -122.153076819133     steps=   50 RMS= 0.78704E-02 Markov E=    -122.154897674696     t=     4381.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74095 E=    -122.191497590549     steps=   48 RMS= 0.65859E-02 Markov E=    -122.153076819133     t=     4381.2
guidesymopt> initial guidesym value for identity orientation=    -19.82130918    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.13377087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69000347     iterations=     8 aa     0.515819         2.00597       -0.490732E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09509878     iterations=    14 aa     0.611961        -1.23350        0.406576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66061361     iterations=    13 aa     0.513745         1.14183       -0.132214E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43698898     iterations=    11 aa      1.12740        0.373875         2.01798    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69000347     iterations=     9 aa      1.37654         1.62147       -0.596136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43698898     iterations=    14 aa     0.128108        -1.03187        -1.19518    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12899318     iterations=    18 aa      1.75734        0.915848       -0.469595    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29763400     iterations=    12 aa    -0.772159        0.637998        0.237878    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98016047     iterations=    12 aa     0.853975        -1.75957        -1.37535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09509878     iterations=    12 aa      1.94634         1.03732        -1.72748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12899318     iterations=    12 aa      2.07877        0.179190       -0.964543    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04368491     iterations=     9 aa     0.423068        -1.25157         2.10214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04368491     iterations=    10 aa      2.15320        -1.13885        -1.32109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12899318     iterations=    13 aa      2.05561        -1.39087        -1.66319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98016047     iterations=     8 aa    -0.818917        -1.56593         1.95931    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98016047     iterations=     8 aa      1.72143       -0.176020        0.689545E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98016047     iterations=     9 aa    -0.845584         1.32071        -1.38551    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71789531     iterations=    22 aa     -2.73426        0.464014       -0.604755    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43698898     iterations=    11 aa     -2.06741        0.785564        0.488642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69174435     iterations=     8 aa     -1.70288        0.542812        0.264128    
guidesymopt> BEST orientation guidesym value     -22.13377087     for aa     -2.251487003       -0.4161038319       -0.6683737353     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.1914976     RMS=    0.6585882076E-02
guidesymcheck> mean and sd:         0.2928195326        0.5452532723 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6591859284        3.6591859284       -3.6510075716
guidesymcheck> mean and sd:         0.2767931054        0.4181888497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7872847582        5.4464706866       -3.6510075716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74096 E=    -121.745418668991     steps=   71 RMS= 0.69728E-02 Markov E=    -122.191497590549     t=     4381.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74097 E=    -121.614265144490     steps=   85 RMS= 0.68307E-02 Markov E=    -122.191497590549     t=     4381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74098 E=    -121.411021401215     steps=   87 RMS= 0.63166E-02 Markov E=    -122.191497590549     t=     4381.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74099 E=    -121.361170093078     steps=   92 RMS= 0.55164E-02 Markov E=    -122.191497590549     t=     4381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74100 E=    -122.191295405909     steps=   54 RMS= 0.75120E-02 Markov E=    -122.191497590549     t=     4381.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74101 E=    -120.989125853152     steps=   95 RMS= 0.67738E-02 Markov E=    -122.191295405909     t=     4381.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74102 E=    -120.570695039143     steps=   54 RMS= 0.67509E-02 Markov E=    -122.191295405909     t=     4381.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74103 E=    -122.153698093835     steps=   48 RMS= 0.59193E-02 Markov E=    -122.191295405909     t=     4381.5
guidesymopt> initial guidesym value for identity orientation=    -19.81610148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.23210719    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.23210719     iterations=     9 aa     0.972913        0.200131        -1.09854    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02459088     iterations=    13 aa    -0.207760       -0.402233E-01    -1.07519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87148827     iterations=    10 aa    -0.615874E-01    0.682451        -2.14056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33317218     iterations=    12 aa     -2.19479        -1.46661         1.42873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68159022     iterations=     8 aa     -1.20478        -1.07190         1.38368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68159022     iterations=     7 aa      1.31102         1.38321         1.37083    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33317218     iterations=     9 aa      1.16509        0.241924         1.87594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33317218     iterations=    11 aa     -2.33065       -0.827405         1.24924    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12292870     iterations=    16 aa     0.486622        -2.16589       -0.598113    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.23210719     iterations=    11 aa     0.976964        0.190197        -1.11791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12292870     iterations=    12 aa     -1.04048        -1.18792         2.92673    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58874367     iterations=     5 aa     -1.42509         1.08832       -0.234411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33317218     iterations=    19 aa      1.11470       -0.117784E-01     1.49654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02459088     iterations=     9 aa     0.939895         2.80976        0.148130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87148827     iterations=     8 aa    -0.286219        0.532197        -1.36314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93721436     iterations=    11 aa    -0.609698         1.67061        0.177016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12292870     iterations=    10 aa      1.92876        -1.02104        0.387128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33317218     iterations=    21 aa     -1.89212        -2.13501         1.55125    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.23210719     iterations=    13 aa     0.658407        -2.36654         1.07707    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76876888     iterations=     9 aa      1.36097        -1.19262        0.481435    
guidesymopt> BEST orientation guidesym value     -22.23210719     for aa     0.9729131842        0.2001307869        -1.098535297     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1536981     RMS=    0.5919334789E-02
guidesymcheck> mean and sd:         0.2487986052        0.3967898649 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8960183285        1.8960183285       -3.6356707023
guidesymcheck> mean and sd:         0.2626342643        0.5225443397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.5981519023        5.4941702307       -3.6356707023
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74104 E=    -122.153947428317     steps=   51 RMS= 0.78919E-02 Markov E=    -122.153698093835     t=     4381.6
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74105 E=    -121.865476779313     steps=   73 RMS= 0.60071E-02 Markov E=    -122.153947428317     t=     4381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74106 E=    -122.154343923852     steps=   54 RMS= 0.64443E-02 Markov E=    -122.153947428317     t=     4381.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74107 E=    -122.191265761658     steps=   64 RMS= 0.65273E-02 Markov E=    -122.154343923852     t=     4381.7
guidesymopt> initial guidesym value for identity orientation=    -19.81207636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.60673566    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99703964     iterations=    22 aa      1.62003         1.30959        -1.51769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82163078     iterations=     7 aa     0.352360        -2.76679       -0.704625    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17081804     iterations=    10 aa     -1.09799       -0.267204         2.00337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17081804     iterations=    12 aa     -1.10836       -0.400929         2.19340    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17081804     iterations=    15 aa     -1.02818        0.596228E-01     1.47192    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90222381     iterations=    31 aa      1.58975        0.914586       -0.396368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17081804     iterations=    17 aa     0.907073        -2.03826       -0.325001    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15205599     iterations=    12 aa     0.698484       -0.644265        0.386514E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85084988     iterations=    19 aa      1.57839        -1.01922         1.39726    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.60673566     iterations=    20 aa     0.288328        0.930711        0.888625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63222703     iterations=    12 aa     0.109110       -0.692403        0.562773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08833180     iterations=    10 aa     -2.12270         1.92384         1.56504    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85084988     iterations=    18 aa     -1.38110        0.941446         1.46932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85084988     iterations=    16 aa     0.847996         1.30947       -0.991432    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82163078     iterations=     6 aa      1.30868        -2.32361       -0.486065    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06584335     iterations=     9 aa      2.77210         1.06665       -0.130177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82163078     iterations=    21 aa      1.16181         2.77216        0.864089    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77216405     iterations=     8 aa     -2.71862        0.577710        0.590578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99703964     iterations=    11 aa     -2.25470       -0.314208E-01     1.79139    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70742309     iterations=    11 aa    -0.161224        -2.16823       -0.858817E-01
guidesymopt> BEST orientation guidesym value     -22.60673566     for aa     -1.934862278         2.067084441        -1.436252927     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1912658     RMS=    0.6527270634E-02
guidesymcheck> mean and sd:         0.2225338301        0.5000048391 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6561251049        3.6561251049       -3.6501322187
guidesymcheck> mean and sd:         0.2252439995        0.4861354713 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.4846185948        7.1407436996       -3.6501322187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74108 E=    -120.707841010568     steps=   84 RMS= 0.63499E-02 Markov E=    -122.191265761658     t=     4381.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74109 E=    -122.191690856452     steps=   60 RMS= 0.46828E-02 Markov E=    -122.191265761658     t=     4381.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74110 E=    -120.609796432264     steps=   80 RMS= 0.70217E-02 Markov E=    -122.191690856452     t=     4381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74111 E=    -121.738289445438     steps=   87 RMS= 0.62770E-02 Markov E=    -122.191690856452     t=     4381.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74112 E=    -122.168298639848     steps=   53 RMS= 0.74087E-02 Markov E=    -122.191690856452     t=     4382.0
guidesymopt> initial guidesym value for identity orientation=    -19.81878079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.63716782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58167254     iterations=     8 aa      1.26772         1.11614         1.95773    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19135664     iterations=     8 aa    -0.481490        0.809410       -0.330727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19135664     iterations=    16 aa    -0.267221        -2.34710       -0.881237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92822061     iterations=    11 aa     0.563750        -1.49475         1.85539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58167254     iterations=     9 aa     -1.27357        -1.71365        -2.61469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98645584     iterations=     7 aa      1.24283        0.443762        -1.21190    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.52886802     iterations=    12 aa      1.26922         2.15496        0.956042    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04307482     iterations=    14 aa     -2.19853        0.124053         1.71971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11471981     iterations=    12 aa      1.95982        0.901183       -0.323157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88299013     iterations=    17 aa      1.79598         1.00785         2.25191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04307482     iterations=    12 aa     -1.48586       -0.879059        -2.02271    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04307482     iterations=    12 aa    -0.733549         1.62909        0.290501    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04307482     iterations=    15 aa     -2.05378        0.435302         1.54950    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83495916     iterations=    16 aa     -1.31895        -2.76357       -0.874788    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83495916     iterations=    10 aa      2.08376        -1.54969       -0.200238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11471981     iterations=    20 aa      2.27578       -0.167452       -0.880182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85922602     iterations=    10 aa      2.07845        0.927018        -1.08437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83495916     iterations=     9 aa    -0.588819        -2.87634       -0.829877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83322063     iterations=    10 aa     -1.77782       -0.975916        -2.12798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58167254     iterations=     7 aa     -1.75082        0.410686        0.370544    
guidesymopt> BEST orientation guidesym value     -22.63716782     for aa     -1.942086362         2.052746301        -1.435486246     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.1682986     RMS=    0.7408715555E-02
guidesymcheck> mean and sd:         0.2200116911        0.4895011160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5660048613        3.5660048613       -3.6142408520
guidesymcheck> mean and sd:         0.2242959691        0.4773561421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.4037839245        6.9697887858       -3.6142408520
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74113 E=    -121.146785729329     steps=  154 RMS= 0.63648E-02 Markov E=    -122.168298639848     t=     4382.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74114 E=    -120.925428579674     steps=  107 RMS= 0.77418E-02 Markov E=    -122.168298639848     t=     4382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74115 E=    -121.142802177861     steps=   78 RMS= 0.76087E-02 Markov E=    -122.168298639848     t=     4382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74116 E=    -121.078949679487     steps=   52 RMS= 0.65064E-02 Markov E=    -122.168298639848     t=     4382.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74117 E=    -122.191573113708     steps=   64 RMS= 0.61629E-02 Markov E=    -122.168298639848     t=     4382.3
guidesymopt> initial guidesym value for identity orientation=    -19.81530096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.61163753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70839639     iterations=    14 aa     0.974473        0.597815        -1.85662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77898440     iterations=     8 aa     0.210463       -0.198261        -1.70379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53772618     iterations=     7 aa     -1.80676        0.209058        0.531477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18286391     iterations=     6 aa      2.41458        0.678637         1.14197    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.61163753     iterations=    27 aa      1.08624       -0.549235        -2.27865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00327600     iterations=     9 aa     0.139825        -1.36033       -0.204213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91027578     iterations=    17 aa     -1.19176       -0.621672       -0.546469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.61163753     iterations=    12 aa     0.516764E-01     1.02225         1.34626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08720034     iterations=    17 aa     -1.08162        0.833332        -2.42375    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.61163753     iterations=    12 aa      1.50481        -2.19328         1.32771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97812354     iterations=    21 aa     -1.77262       -0.915063       -0.747477    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70839639     iterations=    10 aa     0.172020        0.956601       -0.329124    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00327600     iterations=    29 aa      1.16448         1.56927        -1.20571    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95767929     iterations=    15 aa    -0.646531        -2.41193        -2.23029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77356018     iterations=     7 aa     0.626921       -0.471442E-01     2.09700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53772618     iterations=     7 aa     -1.39974        -1.82173         1.82116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70839639     iterations=    11 aa      1.06479        0.517256        -2.02848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18286391     iterations=     9 aa    -0.486176        0.800770       -0.312582    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.61163753     iterations=    23 aa     0.861399E-01    -2.35402        0.874056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95767929     iterations=    26 aa      1.09034        -1.46988        -1.21510    
guidesymopt> BEST orientation guidesym value     -22.61163753     for aa      1.086239379       -0.5492350738        -2.278646841     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1915731     RMS=    0.6162857072E-02
guidesymcheck> mean and sd:         0.2242770400        0.4819463587 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.4496637093        3.4496637093       -3.6533132358
guidesymcheck> mean and sd:         0.2214447789        0.4956547770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.6233196849        7.0729833942       -3.6533132358
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74118 E=    -121.421971193977     steps=   91 RMS= 0.69414E-02 Markov E=    -122.191573113708     t=     4382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74119 E=    -120.550934333176     steps=   91 RMS= 0.76023E-02 Markov E=    -122.191573113708     t=     4382.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74120 E=    -122.191660191805     steps=   42 RMS= 0.59325E-02 Markov E=    -122.191573113708     t=     4382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74121 E=    -122.191775783118     steps=   49 RMS= 0.44093E-02 Markov E=    -122.191660191805     t=     4382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74122 E=    -122.191490266488     steps=   54 RMS= 0.72955E-02 Markov E=    -122.191775783118     t=     4382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74123 E=    -122.191628587647     steps=   54 RMS= 0.58450E-02 Markov E=    -122.191490266488     t=     4382.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74124 E=    -121.361809883960     steps=   74 RMS= 0.69168E-02 Markov E=    -122.191628587647     t=     4382.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74125 E=    -120.694367816140     steps=  128 RMS= 0.67082E-02 Markov E=    -122.191628587647     t=     4382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74126 E=    -120.925949004994     steps=   81 RMS= 0.74588E-02 Markov E=    -122.191628587647     t=     4382.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74127 E=    -120.833116965338     steps=  111 RMS= 0.63807E-02 Markov E=    -122.191628587647     t=     4382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74128 E=    -122.191095029870     steps=   68 RMS= 0.78352E-02 Markov E=    -122.191628587647     t=     4382.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74129 E=    -120.578226203648     steps=   95 RMS= 0.53338E-02 Markov E=    -122.191095029870     t=     4382.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74130 E=    -122.191488451832     steps=   66 RMS= 0.55209E-02 Markov E=    -122.191095029870     t=     4382.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74131 E=    -122.191843385179     steps=   66 RMS= 0.36573E-02 Markov E=    -122.191488451832     t=     4383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74132 E=    -121.457770260953     steps=   82 RMS= 0.72187E-02 Markov E=    -122.191843385179     t=     4383.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74133 E=    -121.440029966315     steps=   90 RMS= 0.48504E-02 Markov E=    -122.191843385179     t=     4383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74134 E=    -122.191638628788     steps=   55 RMS= 0.59876E-02 Markov E=    -122.191843385179     t=     4383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74135 E=    -121.295604335349     steps=   90 RMS= 0.58097E-02 Markov E=    -122.191638628788     t=     4383.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74136 E=    -122.127833996992     steps=   82 RMS= 0.77057E-02 Markov E=    -122.191638628788     t=     4383.2
guidesymopt> initial guidesym value for identity orientation=    -19.88977120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.69536349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61247837     iterations=    20 aa    -0.782916        0.225294        -1.15378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68425184     iterations=    10 aa    -0.643691       -0.871492       -0.659811    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09884834     iterations=    14 aa      1.95100        0.932716       -0.536861    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09884834     iterations=    16 aa      1.29872         1.66894        0.913942E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23019168     iterations=    16 aa     0.410977         2.25479        -1.13154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88216230     iterations=    12 aa     0.611681        -1.41858        0.455430    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.69536349     iterations=     9 aa    -0.194149E-01    -2.33560        0.841583    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11114414     iterations=    17 aa      2.51818        -1.84754       -0.247708    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84219313     iterations=    12 aa     0.808825E-01    -1.04551        -2.17348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68425184     iterations=     9 aa     -1.38079       -0.252276E-01    -2.25577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84219313     iterations=     8 aa    -0.930418E-01    -1.12061        -2.45806    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84219313     iterations=    12 aa     0.630713       -0.585665       -0.799106    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.69536349     iterations=    12 aa     -2.09704         1.73045        -1.38456    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.69536349     iterations=    14 aa     0.924717        0.315429       -0.834980    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23019168     iterations=    12 aa     0.779029         2.24276        -1.28073    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85888854     iterations=    13 aa      2.49770       -0.579371         1.21519    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23019168     iterations=    12 aa     0.620827         2.25352        -1.21898    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.69536349     iterations=    10 aa     0.385404        -2.37417         1.00151    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.69536349     iterations=    14 aa    -0.403391        -2.24472        0.670168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61247837     iterations=     5 aa     0.246835E-01     2.70347         1.02978    
guidesymopt> BEST orientation guidesym value     -22.69536349     for aa     0.9247167414        0.3154288106       -0.8349803470     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1278340     RMS=    0.7705690314E-02
guidesymcheck> mean and sd:         0.2164026253        0.4767678846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5118425686        3.5118425686       -3.6896770654
guidesymcheck> mean and sd:         0.2064782897        0.4468465616 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3095316060        6.8213741745       -3.6896770654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74137 E=    -121.625913923363     steps=   63 RMS= 0.70779E-02 Markov E=    -122.127833996992     t=     4383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74138 E=    -120.826010925215     steps=   85 RMS= 0.59980E-02 Markov E=    -122.127833996992     t=     4383.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74139 E=    -122.238910419815     steps=  116 RMS= 0.67507E-02 Markov E=    -122.127833996992     t=     4383.4
guidesymopt> initial guidesym value for identity orientation=    -19.75974596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.46691021    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.46691021     iterations=    24 aa    -0.391366         1.10106         2.05408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03281168     iterations=    22 aa     -1.25260        0.470064        -2.11277    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04663420     iterations=    20 aa      1.66771        -2.21013        -1.59811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50802033     iterations=    13 aa     -1.01284       -0.579232        -1.38354    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.46691021     iterations=    22 aa      1.03215       -0.947866        -2.72090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84845786     iterations=    13 aa    -0.239014        -1.16934        -2.64884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63305581     iterations=     8 aa    -0.867613         1.07929        0.707827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04663420     iterations=     7 aa     0.718492         2.03515        0.630464    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68919635     iterations=     8 aa    -0.656939         2.55823       -0.138936    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04663420     iterations=    23 aa    -0.175087        -1.12152         1.28628    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93749100     iterations=     5 aa    -0.205802        0.137463        -3.11208    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77061684     iterations=    11 aa      2.16786       -0.155673        -2.49619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50802033     iterations=     9 aa      2.18120        0.734936        -1.11382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50802033     iterations=    10 aa      1.01963         1.82487       -0.280298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77061684     iterations=    15 aa      1.35075        -1.27207         1.12429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50802033     iterations=    13 aa     -1.21309       -0.326635        -1.82929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.64108764     iterations=    14 aa     -1.70346         1.05170        0.833303    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.46691021     iterations=     9 aa     0.982172        0.200224        -1.06977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04663420     iterations=    21 aa     -1.00746       -0.358760       -0.650932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42042819     iterations=    12 aa     -1.15148         1.41437       -0.521079    
guidesymopt> BEST orientation guidesym value     -22.46691021     for aa     -2.103573324       -0.7541369641       -0.4877868607     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2389104     RMS=    0.6750728739E-02
guidesymcheck> mean and sd:         0.2400167975        0.4971179247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.4712271960        3.4712271960       -3.6343627770
guidesymcheck> mean and sd:         0.2522168310        0.5196064149 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.4838338345        6.9550610305       -3.6343627770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74140 E=    -121.646735254543     steps=  101 RMS= 0.77096E-02 Markov E=    -122.238910419815     t=     4383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74141 E=    -121.653116678582     steps=   58 RMS= 0.74774E-02 Markov E=    -122.238910419815     t=     4383.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74142 E=    -121.835095993723     steps=  105 RMS= 0.39835E-02 Markov E=    -122.238910419815     t=     4383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74143 E=    -122.239641859751     steps=   71 RMS= 0.58179E-02 Markov E=    -122.238910419815     t=     4383.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74144 E=    -121.824903760518     steps=  105 RMS= 0.77561E-02 Markov E=    -122.239641859751     t=     4383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74145 E=    -121.136741001361     steps=   87 RMS= 0.62696E-02 Markov E=    -122.239641859751     t=     4383.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74146 E=    -122.237474050437     steps=   88 RMS= 0.75578E-02 Markov E=    -122.239641859751     t=     4383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74147 E=    -122.238794312964     steps=   79 RMS= 0.77839E-02 Markov E=    -122.237474050437     t=     4383.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74148 E=    -121.534704197967     steps=   85 RMS= 0.54182E-02 Markov E=    -122.238794312964     t=     4383.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74149 E=    -122.238969749602     steps=   55 RMS= 0.75601E-02 Markov E=    -122.238794312964     t=     4383.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74150 E=    -122.237613686322     steps=   56 RMS= 0.79691E-02 Markov E=    -122.238969749602     t=     4384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74151 E=    -122.238655423004     steps=   69 RMS= 0.54998E-02 Markov E=    -122.237613686322     t=     4384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74152 E=    -121.579396036084     steps=   91 RMS= 0.67374E-02 Markov E=    -122.238655423004     t=     4384.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74153 E=    -121.353628757163     steps=   84 RMS= 0.69632E-02 Markov E=    -122.238655423004     t=     4384.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74154 E=    -120.071915922828     steps=  136 RMS= 0.72747E-02 Markov E=    -122.238655423004     t=     4384.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74155 E=    -121.134849865390     steps=  106 RMS= 0.68318E-02 Markov E=    -122.238655423004     t=     4384.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74156 E=    -121.295625644257     steps=   84 RMS= 0.74477E-02 Markov E=    -122.238655423004     t=     4384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74157 E=    -121.630135570439     steps=   66 RMS= 0.69069E-02 Markov E=    -122.238655423004     t=     4384.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74158 E=    -120.279919258067     steps=  118 RMS= 0.49382E-02 Markov E=    -122.238655423004     t=     4384.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74159 E=    -121.784521123718     steps=   71 RMS= 0.74625E-02 Markov E=    -122.238655423004     t=     4384.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74160 E=    -122.128473524764     steps=   49 RMS= 0.77204E-02 Markov E=    -122.238655423004     t=     4384.5
guidesymopt> initial guidesym value for identity orientation=    -19.93917168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.30999350    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50407325     iterations=    10 aa      1.58419         2.05320        -2.03482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96265133     iterations=    13 aa     0.504716       -0.722325        -1.11638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90138204     iterations=    13 aa     -1.01445         1.22320        -1.24397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56529551     iterations=    15 aa    -0.601827       -0.312033         1.66810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20862811     iterations=    12 aa      1.17071       -0.697050E-01     1.23753    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50407325     iterations=    14 aa      1.40031        0.602459         1.55503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05324023     iterations=    10 aa      1.29841       -0.534921        -1.03546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13163527     iterations=    15 aa      2.29238         1.87269        -1.47843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90138204     iterations=    15 aa      1.11269         1.61344         1.53716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84443123     iterations=     4 aa     0.483120         1.56334       -0.612570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07976773     iterations=    18 aa      2.22361       -0.570307        -1.06318    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50407325     iterations=     8 aa      1.41924        0.319542         1.25890    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05324023     iterations=    10 aa      1.15150       -0.974934        -1.54166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02532937     iterations=    12 aa    -0.720960        0.580676        0.329909    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56529551     iterations=    13 aa    -0.554613        0.225974       -0.471768E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.30999350     iterations=    15 aa     -1.81473         2.23087        -1.46951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.74772579     iterations=    11 aa     -1.68902         2.05868        0.724468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82171678     iterations=     8 aa    -0.298911        0.429733E-01    0.516486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90138204     iterations=    32 aa      1.30609        -1.20480       -0.950621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20862811     iterations=    12 aa     -1.24280        -1.15045        -2.79014    
guidesymopt> BEST orientation guidesym value     -22.30999350     for aa     -1.814734113         2.230874938        -1.469508975     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1284735     RMS=    0.7720376123E-02
guidesymcheck> mean and sd:         0.2772025795        0.5131239198 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.4907608056        3.4907608056       -3.6929496499
guidesymcheck> mean and sd:         0.2933152945        0.5481699776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.6141614235        7.1049222291       -3.6929496499
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74161 E=    -120.887750027604     steps=   75 RMS= 0.52968E-02 Markov E=    -122.128473524764     t=     4384.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74162 E=    -122.127753371225     steps=   81 RMS= 0.70860E-02 Markov E=    -122.128473524764     t=     4384.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74163 E=    -122.094027584809     steps=   70 RMS= 0.78457E-02 Markov E=    -122.127753371225     t=     4384.6
guidesymopt> initial guidesym value for identity orientation=    -20.00251412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.73087769    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87373169     iterations=     8 aa    -0.386260       -0.500038        -2.24733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65604504     iterations=     8 aa      2.60299       -0.615465        -1.57030    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.73087769     iterations=    10 aa     -2.05630       -0.852375       -0.435422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12940110     iterations=    13 aa     -1.70639        -1.98299         1.07369    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83029884     iterations=    10 aa    -0.400906       -0.547713       -0.870920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99918957     iterations=     9 aa     -2.75715        -1.09469        0.182230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57791198     iterations=     8 aa      2.56778        0.468566        0.452220    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.73087769     iterations=    23 aa     -1.80059        -1.26101       -0.193705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28470302     iterations=    13 aa      1.12884        0.324287E-01     1.46789    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.73087769     iterations=    10 aa     -2.07116       -0.822868       -0.451568    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18358925     iterations=    14 aa    -0.831726       -0.633981       -0.281425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99918957     iterations=     8 aa     0.135065       -0.181640        -1.36300    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.73087769     iterations=    14 aa      1.09595       -0.532353        -2.23706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65604504     iterations=     8 aa     -1.35296       -0.862865E-01    -2.17893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72964748     iterations=    14 aa    -0.489535       -0.245608       -0.792705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65604504     iterations=     9 aa     -1.09356         1.93728        0.924325    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.73087769     iterations=    12 aa     0.273695        0.950678        0.934606    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57791198     iterations=    11 aa     0.622946         3.06627        0.942539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15679870     iterations=    19 aa      1.84652        -1.60837        0.151368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61730783     iterations=     9 aa     -1.09842         1.43522       -0.547741    
guidesymopt> BEST orientation guidesym value     -22.73087769     for aa     0.2736954762        0.9506784720        0.9346056640     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0940276     RMS=    0.7845674077E-02
guidesymcheck> mean and sd:         0.2490317785        0.5257388400 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6067182245        3.6067182245       -3.7539361546
guidesymcheck> mean and sd:         0.2348389442        0.4829809689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3927048977        6.9994231222       -3.7539361546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74164 E=    -121.258376406673     steps=  116 RMS= 0.57820E-02 Markov E=    -122.094027584809     t=     4384.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74165 E=    -120.946537647912     steps=   71 RMS= 0.70133E-02 Markov E=    -122.094027584809     t=     4384.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74166 E=    -122.094446289068     steps=   82 RMS= 0.58773E-02 Markov E=    -122.094027584809     t=     4384.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74167 E=    -120.441844691231     steps=  108 RMS= 0.64614E-02 Markov E=    -122.094446289068     t=     4384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74168 E=    -120.926114587808     steps=   72 RMS= 0.53674E-02 Markov E=    -122.094446289068     t=     4384.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74169 E=    -122.093450804995     steps=   69 RMS= 0.67102E-02 Markov E=    -122.094446289068     t=     4385.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74170 E=    -122.097390147109     steps=   56 RMS= 0.69136E-02 Markov E=    -122.093450804995     t=     4385.0
guidesymopt> initial guidesym value for identity orientation=    -19.98503517    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.71151138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04381535     iterations=    17 aa      1.57737        0.262246E-01    0.198465E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.71151138     iterations=    12 aa      1.02744        0.766068E-01    -1.30322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92817822     iterations=    12 aa    -0.947919         1.38333        0.723127    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49320433     iterations=     7 aa      2.08464         1.83484        0.788688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27141619     iterations=     8 aa    -0.382592        -1.19732        -1.98340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94524432     iterations=    13 aa    -0.838009        -2.12799        -1.03133    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58771774     iterations=    10 aa     -1.00422       -0.588488        -1.36573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12360376     iterations=    17 aa     0.341651        -2.32783       -0.461787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03218370     iterations=     7 aa      1.53096        0.784480        -1.83911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86078127     iterations=     9 aa    -0.198422         1.94645         1.87182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49320433     iterations=    12 aa    -0.467620       -0.716263         2.68919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11028442     iterations=     6 aa      1.33111       -0.594569       -0.921696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22009324     iterations=    12 aa    -0.763389         2.94044        0.155527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11028442     iterations=     8 aa      1.28195       -0.753800        -1.10206    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18349619     iterations=    14 aa     -1.04726       -0.282217        -1.03198    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.71151138     iterations=     9 aa     0.974637        0.221773        -1.03128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49320433     iterations=     9 aa    -0.411016       -0.809540         2.88977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58771774     iterations=     8 aa     0.999947         1.83452       -0.268177    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.71151138     iterations=    12 aa      1.08827       -0.214036        -1.78614    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.71151138     iterations=    12 aa    -0.702897         1.08312         2.45249    
guidesymopt> BEST orientation guidesym value     -22.71151138     for aa      1.027437955        0.7660684165E-01    -1.303215681     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0973901     RMS=    0.6913634531E-02
guidesymcheck> mean and sd:         0.2494491245        0.5220543362 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5766674529        3.5766674529       -3.7442119034
guidesymcheck> mean and sd:         0.2376984676        0.4886232682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.4288284849        7.0054959378       -3.7442119034
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74171 E=    -121.791102259831     steps=   97 RMS= 0.70443E-02 Markov E=    -122.097390147109     t=     4385.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74172 E=    -121.265883942248     steps=   65 RMS= 0.64528E-02 Markov E=    -122.097390147109     t=     4385.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74173 E=    -121.805907423547     steps=   63 RMS= 0.42714E-02 Markov E=    -122.097390147109     t=     4385.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74174 E=    -122.095099004613     steps=   59 RMS= 0.55206E-02 Markov E=    -122.097390147109     t=     4385.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74175 E=    -120.722572580146     steps=   81 RMS= 0.64646E-02 Markov E=    -122.095099004613     t=     4385.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74176 E=    -122.097876228513     steps=  100 RMS= 0.64886E-02 Markov E=    -122.095099004613     t=     4385.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74177 E=    -120.829526238004     steps=   81 RMS= 0.77972E-02 Markov E=    -122.097876228513     t=     4385.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74178 E=    -121.641053067532     steps=   55 RMS= 0.55910E-02 Markov E=    -122.097876228513     t=     4385.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74179 E=    -121.331848046899     steps=  104 RMS= 0.54409E-02 Markov E=    -122.097876228513     t=     4385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74180 E=    -122.098148637851     steps=   60 RMS= 0.51473E-02 Markov E=    -122.097876228513     t=     4385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74181 E=    -120.888846168455     steps=   63 RMS= 0.65111E-02 Markov E=    -122.098148637851     t=     4385.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74182 E=    -121.679567374013     steps=   60 RMS= 0.51585E-02 Markov E=    -122.098148637851     t=     4385.6
guidesymopt> initial guidesym value for identity orientation=    -20.06453950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.58445359    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43294375     iterations=    10 aa     -1.15877         1.76164       -0.202755    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37808066     iterations=     8 aa     -1.12201        0.597305E-01    -1.42495    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12624711     iterations=     7 aa    -0.760441        -2.16052       -0.490348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32900908     iterations=    16 aa    -0.106311        0.744040       -0.971117    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25927710     iterations=    16 aa      1.03821        0.912729        0.935255    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47121125     iterations=    13 aa    -0.985500        -2.78949       -0.957110    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.58445359     iterations=    15 aa     -2.35697        0.116580       -0.892176    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43294375     iterations=     6 aa     0.117967        -1.10264        -1.16361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39649166     iterations=    11 aa      2.16196       -0.349095        0.430502    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25927710     iterations=    10 aa      1.32916       -0.871598E-01   -0.395487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56831111     iterations=    10 aa     0.293529        -1.49213        -1.35896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39649166     iterations=    16 aa      1.95199         1.58341         1.26340    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32900908     iterations=    20 aa    -0.733013E-01    -2.51523       -0.595935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52900363     iterations=    12 aa     -1.38869       -0.439456E-01    -2.20376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20944673     iterations=     7 aa     0.200909       -0.587722E-01    0.958001E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.58445359     iterations=    12 aa     -2.37147        0.643807        -1.08719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12268180     iterations=     8 aa     0.837198E-01    -1.67675        0.449858E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.58445359     iterations=    10 aa     0.995384        0.145526        -1.18091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04635318     iterations=     8 aa      1.75768       -0.651124        -1.67472    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37808066     iterations=    15 aa     -1.10278        0.869117        -2.47682    
guidesymopt> BEST orientation guidesym value     -22.58445359     for aa     0.9953839127        0.1455258183        -1.180907028     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6795674     RMS=    0.5158510059E-02
guidesymcheck> mean and sd:         0.2636502234        0.5371465871 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6692373158        3.6692373158       -3.4222322923
guidesymcheck> mean and sd:         0.2621438840        0.5346626675 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.7884521751        7.4576894910       -3.4222322923
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74183 E=    -121.679460335448     steps=   63 RMS= 0.52185E-02 Markov E=    -121.679567374013     t=     4385.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74184 E=    -121.661572709073     steps=   61 RMS= 0.51081E-02 Markov E=    -121.679460335448     t=     4385.7
guidesymopt> initial guidesym value for identity orientation=    -20.11752755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34574268    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19804403     iterations=     9 aa      1.92318        -1.42295        0.843651    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44509641     iterations=    13 aa     -2.00380        -1.86856         1.44405    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06251051     iterations=    10 aa     -1.74748        0.738045         1.47939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15674683     iterations=    11 aa     -1.05827        0.979943         1.19682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21460406     iterations=     6 aa     -2.18159        0.681882        0.874950E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05776403     iterations=    17 aa      1.69798        0.562505E-01    -1.13208    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20128335     iterations=    10 aa     0.116033        0.180349         2.45365    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01832236     iterations=     6 aa      1.44822        -1.22335         2.27066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15674683     iterations=     8 aa      1.72681        -1.02834         1.26913    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.48290482     iterations=    13 aa     -1.18624        0.509267E-01    -1.60793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25532361     iterations=    13 aa     0.392946         1.56072         1.91078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29027530     iterations=    17 aa    -0.936493       -0.942176         2.40455    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48290482     iterations=    11 aa     -1.47301         2.06572         1.42353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25532361     iterations=     7 aa    -0.802695        -1.91323         1.35613    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54000505     iterations=    12 aa     0.829985        -1.13972       -0.683226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44509641     iterations=     9 aa    -0.620764        -1.12129        -2.34289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04805648     iterations=    19 aa     0.416704        -2.07673        -1.83674    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02087742     iterations=    11 aa     -2.06255         1.68114        0.225053    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.63561196     iterations=    21 aa     0.567088        0.753233        0.260295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44597084     iterations=    22 aa      1.93674        -1.49285        -1.43116    
guidesymopt> BEST orientation guidesym value     -22.63561196     for aa     0.5670884836        0.7532330916        0.2602945745     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6615727     RMS=    0.5108126963E-02
guidesymcheck> mean and sd:         0.2483653998        0.5099448005 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6133680002        3.6133680002       -3.4081301396
guidesymcheck> mean and sd:         0.2676412199        0.6127322104 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        4.6105917019        8.2239597022       -3.4081301396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74185 E=    -119.690577561321     steps=  104 RMS= 0.76590E-02 Markov E=    -121.661572709073     t=     4385.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74186 E=    -120.583552682112     steps=   97 RMS= 0.76623E-02 Markov E=    -121.661572709073     t=     4385.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74187 E=    -121.121341639137     steps=  141 RMS= 0.68575E-02 Markov E=    -121.661572709073     t=     4385.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74188 E=    -122.107692314281     steps=   55 RMS= 0.65756E-02 Markov E=    -121.661572709073     t=     4386.0
guidesymopt> initial guidesym value for identity orientation=    -20.10386376    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.77176810    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38962320     iterations=    11 aa     -1.41328         2.12153         1.42188    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.77176810     iterations=    10 aa     0.499772        -2.37507         1.04564    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.77176810     iterations=     8 aa    -0.934530        -2.01749        0.398770    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.77176810     iterations=     9 aa    -0.875424E-01     1.06604         1.60006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12372974     iterations=    13 aa     0.889539        -1.33717        -1.83206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38962320     iterations=    18 aa    -0.584580       -0.864819        0.296214    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25638153     iterations=    30 aa    -0.803989E-01   -0.992003E-01   -0.487375    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93020648     iterations=     6 aa     -1.48698         1.66914        -2.24729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37386727     iterations=     9 aa    -0.213200        0.848554       -0.597304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38833583     iterations=     8 aa      1.49071         2.21346        -1.37125    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98751364     iterations=    22 aa     -1.27447        -1.14660        -1.49110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50255261     iterations=     7 aa     -1.76483        -1.03059         1.44067    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38833583     iterations=    18 aa     0.762096         2.36804        -1.17305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11704652     iterations=    12 aa      2.00642        0.102997        -1.01385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38833583     iterations=    13 aa     -2.31581       -0.347573E-01    0.830767    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27055841     iterations=    12 aa     -2.43347        -1.69980        -1.13283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25638153     iterations=     7 aa     0.118254       -0.115462         2.46471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47617502     iterations=     7 aa      1.60590         1.42255       -0.671053    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.77176810     iterations=     9 aa     -1.03008        -1.96196        0.344122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78108421     iterations=    14 aa    -0.216128       -0.541273       -0.559207    
guidesymopt> BEST orientation guidesym value     -22.77176810     for aa     0.4997724813        -2.375074938         1.045636297     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1076923     RMS=    0.6575556865E-02
guidesymcheck> mean and sd:         0.2497993194        0.5876785417 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        4.3189420795        4.3189420795       -3.7253745810
guidesymcheck> mean and sd:         0.2320097290        0.5000880698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.6109181537        7.9298602331       -3.7253745810
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74189 E=    -122.108082355734     steps=   47 RMS= 0.58620E-02 Markov E=    -122.107692314281     t=     4386.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74190 E=    -121.640272071638     steps=  104 RMS= 0.70259E-02 Markov E=    -122.108082355734     t=     4386.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74191 E=    -120.787116336284     steps=   74 RMS= 0.79269E-02 Markov E=    -122.108082355734     t=     4386.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74192 E=    -121.724223800539     steps=   69 RMS= 0.79667E-02 Markov E=    -122.108082355734     t=     4386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74193 E=    -121.007515605637     steps=   61 RMS= 0.76937E-02 Markov E=    -122.108082355734     t=     4386.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74194 E=    -122.134228292164     steps=  164 RMS= 0.44971E-02 Markov E=    -122.108082355734     t=     4386.3
guidesymopt> initial guidesym value for identity orientation=    -20.06126391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06605266    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83631606     iterations=    26 aa    -0.363634         2.21867       -0.714999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07285605     iterations=    20 aa     -1.24822        -1.20414         1.11633    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43437525     iterations=     7 aa    -0.743706       -0.729908       -0.183897E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22997517     iterations=    10 aa     0.771133        -2.08157       -0.854072    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43437525     iterations=    14 aa      1.18087        -1.08227         2.78847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94443226     iterations=     8 aa      1.36710        -2.67631        0.604055    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81335713     iterations=    11 aa     -1.16704       -0.722664       -0.813252    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.70642610     iterations=    12 aa     -1.50122        -1.61401        0.103012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83631606     iterations=    15 aa     -1.87399         1.09339        0.284297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43437525     iterations=     9 aa      2.28206       -0.625376        -1.18040    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22997517     iterations=    18 aa      2.04269         1.11487         1.11919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43437525     iterations=    19 aa     -1.19751        0.599840        -2.21505    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43437525     iterations=    14 aa      1.56716       -0.928159         3.07505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10010132     iterations=     9 aa     0.544657E-02   -0.104016        0.359724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43437525     iterations=     9 aa    -0.505749       -0.926060        0.516508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96037755     iterations=     7 aa      1.39934       -0.939810         1.31041    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02291184     iterations=    15 aa      1.83534        0.453996       -0.739903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73224678     iterations=     8 aa      2.74048       -0.665401        0.235839    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43437525     iterations=    19 aa     0.250301        -1.19127         1.77525    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.70642610     iterations=    10 aa     0.747300E-01     1.02917         1.41389    
guidesymopt> BEST orientation guidesym value     -21.70642610     for aa     -1.501219908        -1.614014383        0.1030115982     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1342283     RMS=    0.4497094705E-02
guidesymcheck> mean and sd:         0.3145488470        0.4546679441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.1186578260        3.1186578260       -3.8287264461
guidesymcheck> mean and sd:         0.3390328820        0.5344090497 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.7726358283        6.8912936543       -3.8287264461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74195 E=    -119.594478273708     steps=   89 RMS= 0.56437E-02 Markov E=    -122.134228292164     t=     4386.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74196 E=    -120.180302109147     steps=  122 RMS= 0.77925E-02 Markov E=    -122.134228292164     t=     4386.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74197 E=    -121.627770719861     steps=  105 RMS= 0.73386E-02 Markov E=    -122.134228292164     t=     4386.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74198 E=    -120.428550822470     steps=  156 RMS= 0.71759E-02 Markov E=    -122.134228292164     t=     4386.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74199 E=    -122.133871820407     steps=   81 RMS= 0.60495E-02 Markov E=    -122.134228292164     t=     4386.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74200 E=    -120.609617055643     steps=  100 RMS= 0.62492E-02 Markov E=    -122.133871820407     t=     4386.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74201 E=    -122.079665870425     steps=   83 RMS= 0.79208E-02 Markov E=    -122.133871820407     t=     4386.8
guidesymopt> initial guidesym value for identity orientation=    -20.04468709    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08378352    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.18940356     iterations=    13 aa    -0.354109        -1.03175         2.74319    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81673888     iterations=     9 aa      1.29884        -2.44372       -0.157494    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.18940356     iterations=     8 aa     0.199193         1.10463        -2.83385    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.40249299     iterations=    11 aa     -1.85066         1.96128         1.56836    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86057822     iterations=     8 aa    -0.611390         1.22078        0.151340    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40249299     iterations=     9 aa     -2.26696         1.72181         1.63920    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.78251197     iterations=     9 aa     0.905155        0.314009       -0.753500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08378352     iterations=    18 aa     0.854096E-01   -0.780585E-01     1.84669    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25003667     iterations=    17 aa    -0.654527        0.860447       -0.807195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40249299     iterations=    13 aa      1.80443        -2.11455        -1.61297    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07333801     iterations=    11 aa      1.30827        0.943649        0.925990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08378352     iterations=    15 aa    -0.643981E-01   -0.834613E-01    -1.12562    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06951783     iterations=    10 aa     -2.08281       -0.726881        -1.69466    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81673888     iterations=    13 aa    -0.352619        0.174629        0.646549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83457477     iterations=    16 aa     -2.30117       -0.105848        0.882714    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83457477     iterations=    10 aa     -2.31916       -0.338957        0.980860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.83457477     iterations=    13 aa     0.202222         2.34074       -0.993389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83457477     iterations=    11 aa    -0.771252        -1.13360        -2.52580    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.83457477     iterations=    13 aa      1.02250       -0.177690         1.05572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83457477     iterations=    16 aa     0.169356        -1.04114        -1.20548    
guidesymopt> BEST orientation guidesym value     -21.78251197     for aa     0.9051545082        0.3140094769       -0.7534999664     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0796659     RMS=    0.7920831819E-02
guidesymcheck> mean and sd:         0.3429279848        0.5322427224 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6650274835        3.6650274835       -3.7925900962
guidesymcheck> mean and sd:         0.3121438892        0.4331085327 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6690971488        2.0764083041       -3.6505220970
      28        2.7966202749        6.4616477584       -3.7925900962
guidesymcheck> suggest replacing atom       28 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74202 E=     -121.1134629849 steps=   53 RMS= 0.50731E-02                               t=     4386.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74203 E=     -121.4312698680 steps=   49 RMS= 0.69283E-02                               t=     4386.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74204 E=    -121.473648477536     steps=   71 RMS= 0.74516E-02 Markov E=    -122.079665870425     t=     4386.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74205 E=    -122.450467378857     steps=   59 RMS= 0.67322E-02 Markov E=    -122.079665870425     t=     4387.0
guidesymopt> initial guidesym value for identity orientation=    -20.11430243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.07581854    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94338373     iterations=    14 aa    -0.729454         1.46938        -2.34837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82348931     iterations=    16 aa      1.84011         2.04489        -1.48606    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82348931     iterations=    14 aa     -1.15244         1.83447       -0.302521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73874334     iterations=     9 aa      2.28950       -0.756201        -1.19670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11584251     iterations=    11 aa     0.264470        0.367188        0.192351    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56864518     iterations=     9 aa     0.401138E-01     1.01218        -1.46013    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12791300     iterations=     7 aa      1.22756         1.22308         1.02257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73874334     iterations=     8 aa     -1.16343        0.261038        -1.79435    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31038534     iterations=    10 aa     -1.04718        0.524378         2.56099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73874334     iterations=    17 aa      2.08175        -1.61470        -1.45726    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85573917     iterations=     9 aa     -2.28347         1.57951        0.113774    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.07581854     iterations=     8 aa     -2.29695       -0.172001       -0.703419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73874334     iterations=    16 aa     -1.13875        0.879565E-01    -1.54217    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06740395     iterations=     8 aa      1.78387         1.24250        -1.59596    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.07581854     iterations=     9 aa     0.668676        -2.40794         1.13277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94744436     iterations=    11 aa     0.206411        0.530955        -2.20646    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42781782     iterations=    11 aa     0.725610         1.32265        -2.63917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82348931     iterations=    15 aa     0.709176       -0.691890       -0.451195E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16516930     iterations=    19 aa     0.668243E-01     2.12752         2.22596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34291894     iterations=    13 aa      1.09893        -2.29846       -0.786448    
guidesymopt> BEST orientation guidesym value     -22.07581854     for aa     -2.296946784       -0.1720006825       -0.7034193383     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4504674     RMS=    0.6732221775E-02
guidesymcheck> mean and sd:         0.2583241340        0.2752144205 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      30        1.1586401506        1.1586401506       -3.8544164926
      60        1.3332240535        1.3332240535       -3.6044596112
guidesymcheck> suggest replacing atom       60 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74206 E=     -121.3373112296 steps=   64 RMS= 0.63097E-02                               t=     4387.0
guidesymcheck> suggest replacing atom       30 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74207 E=     -120.3200366202 steps=  108 RMS= 0.72010E-02                               t=     4387.1
guidesymcheck> mean and sd:         0.2840451779        0.3241171757 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.3054754024        1.6716724195       -3.6866321417
      31        1.4334154401        1.7697618822       -3.6630170240
guidesymcheck> suggest replacing atom       31 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74208 E=     -121.7618987643 steps=  114 RMS= 0.41369E-02                               t=     4387.2
guidesymcheck> suggest replacing atom       55 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74209 E=     -122.4504233928 steps=   33 RMS= 0.79203E-02                               t=     4387.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74210 E=    -120.161399114687     steps=   99 RMS= 0.63371E-02 Markov E=    -122.450467378857     t=     4387.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74211 E=    -122.450430700670     steps=   85 RMS= 0.56825E-02 Markov E=    -122.450467378857     t=     4387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74212 E=    -121.600692792361     steps=   63 RMS= 0.57267E-02 Markov E=    -122.450430700670     t=     4387.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74213 E=    -122.461015798986     steps=   67 RMS= 0.70207E-02 Markov E=    -122.450430700670     t=     4387.4
guidesymopt> initial guidesym value for identity orientation=    -20.09724557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15002463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11335020     iterations=     8 aa    -0.919304        -1.48612         1.57715    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36194201     iterations=     8 aa    -0.695599        0.599107E-01    0.344608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46519880     iterations=    12 aa     0.947632        -1.15186         2.61446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24430511     iterations=    11 aa     0.682044         1.35248        -2.51996    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76141955     iterations=    14 aa    -0.354183         2.23511       -0.779970    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.86990746     iterations=    21 aa      1.04535       -0.553300        -2.18924    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46519880     iterations=    11 aa      2.08265        -1.55102        -1.45678    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46519880     iterations=    12 aa      1.75674         1.17610       -0.208425    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15002463     iterations=    16 aa     -1.09892         2.86266        0.102619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08085134     iterations=    19 aa    -0.399813        0.516357         2.68123    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02911536     iterations=    21 aa    -0.641305        -1.69633       -0.424142    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10682756     iterations=    10 aa     -2.25618       -0.244184         2.08841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24236859     iterations=    10 aa     -1.05803       -0.724835         2.55609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26728588     iterations=     9 aa     -1.38143        -1.87777       -0.343346    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04978212     iterations=    14 aa     -1.45806        0.620509        -1.90539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76141955     iterations=    14 aa     0.798285       -0.586734        0.159298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26728588     iterations=    12 aa     -2.24270        -1.02291       -0.819563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15002463     iterations=     9 aa    -0.118107       -0.194366E-01    -2.07059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81386197     iterations=    10 aa    -0.754855         1.54862         1.81660    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10682756     iterations=     8 aa     -1.58682       -0.910030        -1.85125    
guidesymopt> BEST orientation guidesym value     -21.86990746     for aa      1.045351473       -0.5533002759        -2.189235432     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4610158     RMS=    0.7020656588E-02
guidesymcheck> mean and sd:         0.3472004863        0.5516733120 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.8982392155        3.8982392155       -3.8453237322
guidesymcheck> mean and sd:         0.3076841314        0.4576176590 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2105811101        7.1088203257       -3.8453237322
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74214 E=    -122.449830452042     steps=   74 RMS= 0.79777E-02 Markov E=    -122.461015798986     t=     4387.4
guidesymopt> initial guidesym value for identity orientation=    -20.09367149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16578734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12584653     iterations=    19 aa     0.516863        -1.98986        0.725193    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12039282     iterations=    27 aa      1.39181        0.684408        0.669427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15972313     iterations=    10 aa     -1.13583        -2.16647        -1.02742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12039282     iterations=    19 aa      1.40508        0.645751        0.627989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12584653     iterations=    12 aa     0.264868         1.13181        0.148146    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36369895     iterations=     9 aa    -0.616440       -0.439136         1.72187    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21373260     iterations=    14 aa      1.94026         1.51230         1.40573    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10978750     iterations=    11 aa     -1.87736         1.64182         1.39980    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18783957     iterations=    18 aa      1.66335        -1.20451       -0.249011    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76427544     iterations=    11 aa      1.07196        0.750188         2.36820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20839320     iterations=     8 aa      2.34794       -0.386166E-01    0.823894    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36369895     iterations=    11 aa      2.45382       -0.376868        0.107644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36369895     iterations=     8 aa    -0.476904        0.503733        -1.02694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12039282     iterations=    23 aa     -1.37270         1.06746        -1.05547    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76427544     iterations=    12 aa     -2.11169        0.616800        0.489180    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43693408     iterations=    14 aa     -1.16022        0.810078        -2.41890    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76427544     iterations=     7 aa     -2.03867        0.786373        0.394880    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12039282     iterations=     9 aa     0.619678         1.74446         1.82187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23877367     iterations=     6 aa      1.96009        -1.70566         1.05959    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.96604119     iterations=    11 aa     0.798320        0.493193       -0.318477    
guidesymopt> BEST orientation guidesym value     -21.96604119     for aa     0.7983203342        0.4931933927       -0.3184770599     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4498305     RMS=    0.7977743303E-02
guidesymcheck> mean and sd:         0.3391929060        0.5636165779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        4.0002670222        4.0002670222       -3.8465036371
guidesymcheck> mean and sd:         0.2985704527        0.4573940567 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2067580354        7.2070250576       -3.8465036371
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74215 E=    -122.450901619918     steps=   68 RMS= 0.59078E-02 Markov E=    -122.449830452042     t=     4387.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74216 E=    -120.571862252756     steps=   75 RMS= 0.53965E-02 Markov E=    -122.450901619918     t=     4387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74217 E=    -122.450100160689     steps=   75 RMS= 0.67485E-02 Markov E=    -122.450901619918     t=     4387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74218 E=    -121.534283895197     steps=   56 RMS= 0.70677E-02 Markov E=    -122.450100160689     t=     4387.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74219 E=    -120.747521332751     steps=   88 RMS= 0.75251E-02 Markov E=    -122.450100160689     t=     4387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74220 E=    -122.450924562504     steps=   53 RMS= 0.54906E-02 Markov E=    -122.450100160689     t=     4387.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74221 E=    -121.249628704420     steps=   84 RMS= 0.76068E-02 Markov E=    -122.450924562504     t=     4387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74222 E=    -122.449899858018     steps=   72 RMS= 0.78297E-02 Markov E=    -122.450924562504     t=     4387.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74223 E=    -121.433959149851     steps=   62 RMS= 0.73519E-02 Markov E=    -122.449899858018     t=     4387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74224 E=    -119.761895646206     steps=  167 RMS= 0.71214E-02 Markov E=    -122.449899858018     t=     4387.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74225 E=    -122.450483418320     steps=   94 RMS= 0.76787E-02 Markov E=    -122.449899858018     t=     4388.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74226 E=    -122.450771513574     steps=   51 RMS= 0.63613E-02 Markov E=    -122.450483418320     t=     4388.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74227 E=    -119.710688866660     steps=  119 RMS= 0.62588E-02 Markov E=    -122.450771513574     t=     4388.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74228 E=    -122.192999712795     steps=   62 RMS= 0.76969E-02 Markov E=    -122.450771513574     t=     4388.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74229 E=    -121.628269985804     steps=   81 RMS= 0.61065E-02 Markov E=    -122.450771513574     t=     4388.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74230 E=    -121.088226885387     steps=   93 RMS= 0.78330E-02 Markov E=    -122.450771513574     t=     4388.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74231 E=    -122.450922125808     steps=   58 RMS= 0.60496E-02 Markov E=    -122.450771513574     t=     4388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74232 E=    -122.449998718336     steps=   49 RMS= 0.73437E-02 Markov E=    -122.450922125808     t=     4388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74233 E=    -121.176533353985     steps=   60 RMS= 0.73799E-02 Markov E=    -122.449998718336     t=     4388.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74234 E=    -122.450172875798     steps=   72 RMS= 0.68145E-02 Markov E=    -122.449998718336     t=     4388.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74235 E=    -122.207986637246     steps=  104 RMS= 0.74446E-02 Markov E=    -122.450172875798     t=     4388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74236 E=    -119.717347431305     steps=  118 RMS= 0.67005E-02 Markov E=    -122.450172875798     t=     4388.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74237 E=    -122.450762885407     steps=   78 RMS= 0.63768E-02 Markov E=    -122.450172875798     t=     4388.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74238 E=    -120.903850774260     steps=   91 RMS= 0.76491E-02 Markov E=    -122.450762885407     t=     4388.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74239 E=    -121.641973756795     steps=  126 RMS= 0.66886E-02 Markov E=    -122.450762885407     t=     4388.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74240 E=    -122.450886576649     steps=   74 RMS= 0.58398E-02 Markov E=    -122.450762885407     t=     4388.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74241 E=    -122.450825111598     steps=   54 RMS= 0.67477E-02 Markov E=    -122.450886576649     t=     4388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74242 E=    -122.450747455351     steps=  101 RMS= 0.64362E-02 Markov E=    -122.450825111598     t=     4388.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74243 E=    -120.507563255885     steps=  150 RMS= 0.72969E-02 Markov E=    -122.450747455351     t=     4388.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74244 E=    -121.224846411433     steps=   86 RMS= 0.68177E-02 Markov E=    -122.450747455351     t=     4389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74245 E=    -122.450828996538     steps=   56 RMS= 0.69978E-02 Markov E=    -122.450747455351     t=     4389.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74246 E=    -121.018753668979     steps=   97 RMS= 0.78375E-02 Markov E=    -122.450828996538     t=     4389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74247 E=    -121.411015425187     steps=   98 RMS= 0.69980E-02 Markov E=    -122.450828996538     t=     4389.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74248 E=    -122.450068089283     steps=   62 RMS= 0.78423E-02 Markov E=    -122.450828996538     t=     4389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74249 E=    -121.225807229939     steps=   67 RMS= 0.77423E-02 Markov E=    -122.450068089283     t=     4389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74250 E=    -122.256607465298     steps=   51 RMS= 0.63456E-02 Markov E=    -122.450068089283     t=     4389.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74251 E=    -122.450194743624     steps=   70 RMS= 0.79476E-02 Markov E=    -122.450068089283     t=     4389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74252 E=    -120.977450614625     steps=   79 RMS= 0.73846E-02 Markov E=    -122.450194743624     t=     4389.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74253 E=    -121.282128650926     steps=   70 RMS= 0.51204E-02 Markov E=    -122.450194743624     t=     4389.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74254 E=    -122.488123560981     steps=   62 RMS= 0.74389E-02 Markov E=    -122.450194743624     t=     4389.4
guidesymopt> initial guidesym value for identity orientation=    -20.16847635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18160938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15161594     iterations=    19 aa      1.78978       -0.331324         3.06455    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.99686001     iterations=    16 aa     0.289058        0.950179         1.01432    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89724499     iterations=     6 aa    -0.284142E-01     1.93090         1.76635    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.99686001     iterations=    10 aa      1.54059        -2.22206         1.37537    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94147325     iterations=     8 aa     0.235748        -1.33968       -0.536269E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38914632     iterations=     9 aa     0.120157E-01    -2.81041       -0.880059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14178196     iterations=    12 aa    -0.288410         1.12818        -1.23652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18160938     iterations=    13 aa     0.262166E-01   -0.192864E-01     1.02569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15161594     iterations=    18 aa    -0.515908       -0.910864       -0.159130    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78346468     iterations=    21 aa     -2.30499       -0.428905        0.957890    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78346468     iterations=     9 aa     0.929616       -0.350723        0.611106    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.99686001     iterations=    12 aa    -0.306810        -2.29057        0.774138    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78346468     iterations=    11 aa     0.940594         1.13725         2.77844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11545134     iterations=    19 aa     -1.46708        -1.33351       -0.984754    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.99686001     iterations=     7 aa    -0.594514         1.12038         2.40671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18160938     iterations=    14 aa     0.189965E-01   -0.250081E-01    0.451911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15161594     iterations=    13 aa    -0.658657         2.12042        0.852145    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.99686001     iterations=    12 aa     0.768100        0.556073       -0.181633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15161594     iterations=    16 aa    -0.930297         2.06719        0.981867    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.70682133     iterations=     8 aa      2.41084       -0.312244       -0.392549    
guidesymopt> BEST orientation guidesym value     -21.99686001     for aa     0.2890578291        0.9501791147         1.014320294     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4881236     RMS=    0.7438853921E-02
guidesymcheck> mean and sd:         0.3283964097        0.5486589071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.9363797447        3.9363797447       -3.8509250801
guidesymcheck> mean and sd:         0.2923130783        0.4662956139 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3527234313        7.2891031761       -3.8509250801
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74255 E=    -122.414375407119     steps=   53 RMS= 0.74598E-02 Markov E=    -122.488123560981     t=     4389.5
guidesymopt> initial guidesym value for identity orientation=    -20.13408540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14770085    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01575250     iterations=    16 aa     -1.37890        0.368613        -2.48823    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03119687     iterations=    17 aa      1.82473       -0.193757        -2.50079    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.58538183     iterations=    17 aa     0.394899        -2.40181         1.02422    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87485749     iterations=    12 aa     0.413961        -1.04049         1.89029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48964350     iterations=    13 aa    -0.791147        -1.12782        -2.61316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97330596     iterations=    10 aa      2.09141       -0.151935        0.435576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92761542     iterations=     7 aa      1.60907         1.09334        -1.64547    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80737998     iterations=    10 aa    -0.853921         1.96705         1.60830    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48964350     iterations=    15 aa      1.49263         2.22881        -1.39482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88316912     iterations=    12 aa     -1.25812        0.913563        -1.10690    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13955796     iterations=     8 aa    -0.589975        0.765132         1.72338    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01575250     iterations=    20 aa      2.46863       -0.174155        -1.31814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62567522     iterations=    20 aa     0.947161E-01   -0.496473        -1.46166    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88316912     iterations=     8 aa     -1.12552         1.15875        -1.37343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89230625     iterations=    16 aa     -1.00248         1.36708        -2.87465    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48964350     iterations=     8 aa     0.291049       -0.972305        -1.03218    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48964350     iterations=    20 aa     -1.42849         1.64707       -0.158039    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48964350     iterations=    18 aa    -0.837184         2.06212       -0.525807    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88316912     iterations=    14 aa      1.29899        -1.32966        -1.24770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13955796     iterations=     8 aa    -0.470043        0.804338         1.48779    
guidesymopt> BEST orientation guidesym value     -21.58538183     for aa     0.3948989777        -2.401808699         1.024219012     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.4143754     RMS=    0.7459773814E-02
guidesymcheck> mean and sd:         0.3431398438        0.4878977517 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.4457342934        2.4457342934       -3.5631818360
      28        2.6946690724        2.6946690724       -3.8330866134
guidesymcheck> suggest replacing atom       28 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74256 E=     -120.4958479165 steps=   48 RMS= 0.64907E-02                               t=     4389.5
guidesymcheck> suggest replacing atom       31 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74257 E=     -122.4151287978 steps=   49 RMS= 0.57821E-02                               t=     4389.6
guidesymcheck> mean and sd:         0.3472983048        0.5173577021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.7097235818        6.4043926542       -3.8310275744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74258 E=    -121.224457919930     steps=   76 RMS= 0.73979E-02 Markov E=    -122.414375407119     t=     4389.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74259 E=    -121.795398543061     steps=  100 RMS= 0.60156E-02 Markov E=    -122.414375407119     t=     4389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74260 E=    -121.305763979829     steps=   57 RMS= 0.79569E-02 Markov E=    -122.414375407119     t=     4389.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74261 E=    -120.781110590819     steps=   87 RMS= 0.57951E-02 Markov E=    -122.414375407119     t=     4389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74262 E=    -119.353369902086     steps=   75 RMS= 0.75627E-02 Markov E=    -122.414375407119     t=     4389.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74263 E=    -121.011706519358     steps=   74 RMS= 0.70324E-02 Markov E=    -122.414375407119     t=     4389.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74264 E=    -122.414647831825     steps=   49 RMS= 0.73244E-02 Markov E=    -122.414375407119     t=     4389.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74265 E=    -120.838690901726     steps=   96 RMS= 0.69551E-02 Markov E=    -122.414647831825     t=     4389.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74266 E=    -122.105322899163     steps=   78 RMS= 0.79658E-02 Markov E=    -122.414647831825     t=     4390.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74267 E=    -122.270593185230     steps=   69 RMS= 0.53260E-02 Markov E=    -122.414647831825     t=     4390.0
guidesymopt> initial guidesym value for identity orientation=    -19.98746008    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12035779    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58693962     iterations=     8 aa     -1.66649        0.174700         2.15653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80781427     iterations=     7 aa     -2.84116        0.129306       -0.302090    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.60034292     iterations=     9 aa     0.342301         1.38568        -1.02439    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.20190705     iterations=     8 aa    -0.266633        0.650208        -1.62975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83351850     iterations=     9 aa      2.07062       -0.952034         1.60997    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.42413012     iterations=    16 aa     0.999082        0.541911E-01    -1.24166    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.42413012     iterations=    13 aa     -2.14230       -0.686553       -0.457994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88605367     iterations=    16 aa     -1.08831        -1.29379         1.54771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93308197     iterations=    16 aa     -1.74218        -1.36381         1.57403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93210132     iterations=    15 aa      1.56423       -0.515386         2.88752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43701274     iterations=    10 aa     0.977858       -0.258643        0.856726    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20190705     iterations=    16 aa      2.07982         1.76149        0.757892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43701274     iterations=    10 aa     -1.68985        -2.29795         1.51047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43701274     iterations=     9 aa    -0.969961        -1.10523        -2.76519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99339782     iterations=    15 aa     -2.30456         2.15838        0.891893E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.42413012     iterations=    14 aa     0.824853        -2.39656         1.17487    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43701274     iterations=    10 aa     0.994588       -0.217942        0.934855    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95909190     iterations=    10 aa      1.29905         1.49407        -1.28705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43701274     iterations=     8 aa     -1.33949         1.70907       -0.206992    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99339782     iterations=     7 aa     -3.01016        0.956150       -0.275088E-02
guidesymopt> BEST orientation guidesym value     -21.42413012     for aa     0.9990816865        0.5419111998E-01    -1.241663397     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2705932     RMS=    0.5325956310E-02
guidesymcheck> mean and sd:         0.3402150094        0.5343476539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.9225094388        3.9225094388       -3.8160044220
guidesymcheck> mean and sd:         0.3470119755        0.5378450127 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.3007675036        2.5661617956       -3.6258732998
      28        3.4772037236        7.3997131624       -3.8160044220
guidesymcheck> suggest replacing atom       28 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74268 E=     -121.0818629996 steps=   53 RMS= 0.73680E-02                               t=     4390.1
guidesymcheck> suggest replacing atom       31 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74269 E=     -122.2698287400 steps=   58 RMS= 0.73353E-02                               t=     4390.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74270 E=    -121.122603940898     steps=  126 RMS= 0.49664E-02 Markov E=    -122.270593185230     t=     4390.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74271 E=    -121.435237030832     steps=   58 RMS= 0.73689E-02 Markov E=    -122.270593185230     t=     4390.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74272 E=    -121.537987567246     steps=   69 RMS= 0.74974E-02 Markov E=    -122.270593185230     t=     4390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74273 E=    -120.801371074579     steps=   84 RMS= 0.60737E-02 Markov E=    -122.270593185230     t=     4390.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74274 E=    -122.335267445970     steps=   72 RMS= 0.78724E-02 Markov E=    -122.270593185230     t=     4390.3
guidesymopt> initial guidesym value for identity orientation=    -20.15590947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22562280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22562280     iterations=     9 aa     -2.91532         1.30256        0.772276E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02525592     iterations=    16 aa      1.81944        0.194217E-01     2.18950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82417234     iterations=     6 aa     -1.51691        0.504733         1.80533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06296003     iterations=     7 aa      1.45286        -1.90116        0.396973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.68477517     iterations=     9 aa     0.100371         2.57753       -0.128940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02525592     iterations=     8 aa     -1.52867       -0.834238        -2.04004    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.22562280     iterations=     9 aa      3.04057        0.434105       -0.199409E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04993343     iterations=     6 aa     0.626620         1.11693       -0.604080    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.80135394     iterations=    13 aa     0.437643        0.860553        0.723631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09087666     iterations=     8 aa    -0.238157E-01     2.34512         2.08347    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38621240     iterations=     9 aa    -0.476439       -0.676617         2.46215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06296003     iterations=    10 aa    -0.879271        -2.27182       -0.577350    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66911781     iterations=    17 aa    -0.784552        -3.11960         1.55159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71048634     iterations=    13 aa      1.64711       -0.226090        -1.60806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18923163     iterations=     9 aa    -0.194307        0.933327        -1.05699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66911781     iterations=     8 aa     0.661762       -0.739712       -0.236543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92282497     iterations=    17 aa     0.371316         2.21048         1.05982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09087666     iterations=    13 aa      1.37830        -1.16943        -1.05544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66911781     iterations=    15 aa     0.767168       -0.625864        0.507020E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66911781     iterations=    15 aa     0.986659       -0.265211        0.822175    
guidesymopt> BEST orientation guidesym value     -21.80135394     for aa     0.4376427220        0.8605530351        0.7236311202     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3352674     RMS=    0.7872373572E-02
guidesymcheck> mean and sd:         0.2694796623        0.2742888922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.1158075865        1.1158075865       -3.2656965076
guidesymcheck> mean and sd:         0.2830882219        0.3670180424 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.4016701423        2.7823917575       -3.6821614406
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74275 E=    -120.618581258971     steps=   76 RMS= 0.78852E-02 Markov E=    -122.335267445970     t=     4390.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74276 E=    -121.397000696639     steps=  152 RMS= 0.64434E-02 Markov E=    -122.335267445970     t=     4390.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74277 E=    -121.909996717083     steps=   86 RMS= 0.79674E-02 Markov E=    -122.335267445970     t=     4390.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74278 E=    -120.114347525109     steps=   66 RMS= 0.59902E-02 Markov E=    -122.335267445970     t=     4390.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74279 E=    -122.488453051963     steps=   57 RMS= 0.70682E-02 Markov E=    -122.335267445970     t=     4390.6
guidesymopt> initial guidesym value for identity orientation=    -20.15837897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38764853    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48828059     iterations=     8 aa    -0.546098       -0.526116         2.11254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23055061     iterations=    23 aa    -0.214871         2.00220        -1.24947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77211682     iterations=     6 aa      1.43454         2.29326       -0.556102    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76004617     iterations=    10 aa     -2.23678        -1.06028         1.19539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38764853     iterations=    25 aa      1.15338        -1.84956        0.337745E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76004617     iterations=    13 aa      1.95402         2.04501        -1.49901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08360920     iterations=     8 aa     -2.65277       -0.177466E-01    -1.15627    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48828059     iterations=    23 aa      2.21405         1.52918        0.692343    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81288229     iterations=     7 aa     0.226524       -0.244782       -0.189904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92506135     iterations=    15 aa      1.24190        -1.05405         1.16666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40035127     iterations=    26 aa    -0.448684       -0.986004        0.744027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13703953     iterations=     7 aa      1.93807       -0.387050        0.680526    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40035127     iterations=    12 aa      1.52517         1.42367        0.231422E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.10906016     iterations=    17 aa     -1.86537        -1.16874       -0.188340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76004617     iterations=     9 aa    -0.480236         2.21329       -0.735491    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01057999     iterations=    11 aa     -1.07358        -1.29366         1.53523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30099991     iterations=    13 aa     -1.79780        -2.03153        -1.17644    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.10906016     iterations=    14 aa     0.331971        0.926897        0.920485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76004617     iterations=    14 aa     -1.18910         1.83327       -0.338767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38764853     iterations=     9 aa      2.11023       -0.858657        0.725713    
guidesymopt> BEST orientation guidesym value     -22.10906016     for aa     -1.865371309        -1.168735382       -0.1883400584     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4884531     RMS=    0.7068171593E-02
guidesymcheck> mean and sd:         0.2789022342        0.4849673402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.5823372675        3.5823372675       -3.8512051166
guidesymcheck> mean and sd:         0.3049556521        0.5375185904 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.9047359452        7.4870732127       -3.8512051166
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74280 E=    -121.820409178926     steps=   98 RMS= 0.71945E-02 Markov E=    -122.488453051963     t=     4390.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74281 E=    -121.520907905364     steps=   77 RMS= 0.60214E-02 Markov E=    -122.488453051963     t=     4390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74282 E=    -120.479724282523     steps=   88 RMS= 0.66801E-02 Markov E=    -122.488453051963     t=     4390.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74283 E=    -122.488979715600     steps=   55 RMS= 0.74363E-02 Markov E=    -122.488453051963     t=     4390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74284 E=    -122.488554429756     steps=   54 RMS= 0.76463E-02 Markov E=    -122.488979715600     t=     4390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74285 E=    -122.489212074437     steps=   89 RMS= 0.58851E-02 Markov E=    -122.488554429756     t=     4390.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74286 E=    -120.937420954461     steps=   71 RMS= 0.68659E-02 Markov E=    -122.489212074437     t=     4391.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74287 E=    -121.353856466810     steps=   66 RMS= 0.78959E-02 Markov E=    -122.489212074437     t=     4391.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74288 E=    -120.392840475822     steps=  130 RMS= 0.59578E-02 Markov E=    -122.489212074437     t=     4391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74289 E=    -122.205924710551     steps=   69 RMS= 0.46181E-02 Markov E=    -122.489212074437     t=     4391.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74290 E=    -122.489298368456     steps=   59 RMS= 0.70040E-02 Markov E=    -122.489212074437     t=     4391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74291 E=    -122.489493289596     steps=   69 RMS= 0.60019E-02 Markov E=    -122.489298368456     t=     4391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74292 E=    -120.336556454052     steps=   77 RMS= 0.70619E-02 Markov E=    -122.489493289596     t=     4391.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74293 E=    -122.489167599781     steps=   62 RMS= 0.57359E-02 Markov E=    -122.489493289596     t=     4391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74294 E=    -119.789757198646     steps=  137 RMS= 0.77162E-02 Markov E=    -122.489167599781     t=     4391.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74295 E=    -120.851046446658     steps=   73 RMS= 0.52759E-02 Markov E=    -122.489167599781     t=     4391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74296 E=    -122.489253330887     steps=   76 RMS= 0.73095E-02 Markov E=    -122.489167599781     t=     4391.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74297 E=    -122.489222762911     steps=   69 RMS= 0.55853E-02 Markov E=    -122.489253330887     t=     4391.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74298 E=    -121.418395517324     steps=   66 RMS= 0.69103E-02 Markov E=    -122.489222762911     t=     4391.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74299 E=    -122.489172972150     steps=   55 RMS= 0.54036E-02 Markov E=    -122.489222762911     t=     4391.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74300 E=    -122.488546529334     steps=   56 RMS= 0.72041E-02 Markov E=    -122.489172972150     t=     4391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74301 E=    -122.488634704958     steps=  144 RMS= 0.74781E-02 Markov E=    -122.488546529334     t=     4391.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74302 E=    -121.086920058283     steps=   92 RMS= 0.73343E-02 Markov E=    -122.488634704958     t=     4391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74303 E=    -122.488568367482     steps=   93 RMS= 0.68318E-02 Markov E=    -122.488634704958     t=     4391.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74304 E=    -122.488837719205     steps=  126 RMS= 0.73876E-02 Markov E=    -122.488568367482     t=     4391.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74305 E=    -122.450462210832     steps=   68 RMS= 0.69416E-02 Markov E=    -122.488837719205     t=     4391.9
guidesymopt> initial guidesym value for identity orientation=    -19.98579359    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15549198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.25893868     iterations=    19 aa      2.54992        0.188522         1.10134    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44975027     iterations=    21 aa     -1.27632         1.76518       -0.276548    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88042775     iterations=    17 aa    -0.891436        -1.49992         1.83425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.93669941     iterations=    18 aa     0.324495         2.10480        0.779295    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93669941     iterations=     9 aa     0.662569        -1.26564         2.20965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37664316     iterations=    14 aa    -0.659817       -0.860735       -0.622178    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44975027     iterations=    18 aa    -0.525597        -1.16798        -2.31711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25893868     iterations=    30 aa     0.551081        -2.20383       -0.273759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93026416     iterations=    14 aa     0.766246       -0.943957         2.40401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94597434     iterations=    16 aa     0.616061         1.10979         2.64329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89100292     iterations=    14 aa      1.78397       -0.501366         1.73285    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.44975027     iterations=    17 aa     -2.29082       -0.746420         1.08937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93026416     iterations=     8 aa    -0.787130         2.31490        0.986308    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32380165     iterations=     7 aa     -1.75880        -1.10912         1.48852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37664316     iterations=     6 aa     -1.40278         1.82233         1.11405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.56838346     iterations=    14 aa     -1.85082         1.93157       -0.116835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93026416     iterations=    19 aa      1.53840        -2.81544        -1.42811    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.69195553     iterations=    11 aa     0.987379        0.975484E-01    -1.19612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65250082     iterations=     9 aa     0.670687        -2.64635       -0.694569    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00060182     iterations=     9 aa      1.51197        0.262430        -2.04035    
guidesymopt> BEST orientation guidesym value     -21.69195553     for aa     0.9873789266        0.9754836694E-01    -1.196117184     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4504622     RMS=    0.6941609584E-02
guidesymcheck> mean and sd:         0.3293829780        0.5297200290 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.8433382358        3.8433382358       -3.8481909748
guidesymcheck> mean and sd:         0.3481339845        0.5714441555 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.6972479500        2.9885467487       -3.7634274662
      28        3.5179036143        7.3612418501       -3.8481909748
guidesymcheck> suggest replacing atom       28 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74306 E=     -120.5983286915 steps=   68 RMS= 0.45824E-02                               t=     4391.9
guidesymcheck> suggest replacing atom       31 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74307 E=     -120.3633726553 steps=   49 RMS= 0.78163E-02                               t=     4392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74308 E=    -120.383125196764     steps=  115 RMS= 0.59415E-02 Markov E=    -122.450462210832     t=     4392.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74309 E=    -122.459497602306     steps=   96 RMS= 0.63002E-02 Markov E=    -122.450462210832     t=     4392.1
guidesymopt> initial guidesym value for identity orientation=    -20.01359966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17806907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11820599     iterations=    14 aa    -0.697536E-02     1.70520       -0.279552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15478012     iterations=     9 aa    -0.374633        -1.00012       -0.101100    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.80876840     iterations=    12 aa     0.952787        0.192297       -0.976956    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61359387     iterations=    18 aa      2.31343         1.39480        0.629470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27815831     iterations=    14 aa      1.01968        0.719650        -2.62724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89341104     iterations=     7 aa    -0.984330       -0.220109        -1.35631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90096753     iterations=    11 aa     -1.14459        0.108391        0.525348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15478012     iterations=     8 aa     0.379108         2.04247        0.145636    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15478012     iterations=     7 aa     0.767236       -0.971487         1.72904    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84476418     iterations=    14 aa     0.317596       -0.390179        -3.04084    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.80876840     iterations=    11 aa    -0.139360         1.07377         1.78285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.84476418     iterations=    19 aa     0.540016        -2.91208        0.436736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61359387     iterations=    14 aa    -0.514612        0.284132       -0.316406    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.80876840     iterations=    13 aa     -2.17668         1.46852        -1.27656    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61359387     iterations=    21 aa    -0.409752        0.450433       -0.953034    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27815831     iterations=    14 aa     0.560087        0.891142        -1.93447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27815831     iterations=    17 aa      2.25498       -0.784104        0.766997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67905144     iterations=    14 aa     0.276358         2.03403       -0.634106    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.80876840     iterations=    17 aa     -2.33339        0.799058E-02   -0.781693    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21586450     iterations=    10 aa     -1.05314        -2.35163         2.04804    
guidesymopt> BEST orientation guidesym value     -21.80876840     for aa    -0.1393601526         1.073774024         1.782850314     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4594976     RMS=    0.6300207507E-02
guidesymcheck> mean and sd:         0.3276337886        0.5443354324 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.8346687510        3.8346687510       -3.8133049947
guidesymcheck> mean and sd:         0.3356610540        0.5631880991 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.7856458667        3.2004791548       -3.6864903634
      28        3.4217798507        5.0731527569       -3.8515091029
guidesymcheck> suggest replacing atom       28 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74310 E=     -120.5974654842 steps=   67 RMS= 0.49699E-02                               t=     4392.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74311 E=     -122.4513220413 steps=   62 RMS= 0.67769E-02                               t=     4392.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74312 E=    -121.765115194447     steps=   56 RMS= 0.58565E-02 Markov E=    -122.459497602306     t=     4392.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74313 E=    -121.995290752973     steps=   66 RMS= 0.66008E-02 Markov E=    -122.459497602306     t=     4392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74314 E=    -121.313904207667     steps=  105 RMS= 0.66567E-02 Markov E=    -122.459497602306     t=     4392.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74315 E=    -122.450928196875     steps=   61 RMS= 0.64365E-02 Markov E=    -122.459497602306     t=     4392.4
guidesymopt> initial guidesym value for identity orientation=    -20.04520285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13914760    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30140194     iterations=     9 aa    -0.762742        0.480639         1.00329    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30140194     iterations=     8 aa    -0.507922        0.699463        0.292515    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20744410     iterations=    11 aa     0.355970E-01   -0.154873         2.34266    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30140194     iterations=    14 aa    -0.641483        0.599142        0.650833    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.86266408     iterations=    10 aa     -1.27657         2.79851        -1.47487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89398028     iterations=    11 aa    -0.234170E-01   -0.978943         1.10801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69992225     iterations=    12 aa     -1.55493       -0.636011        -2.60191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98019696     iterations=    10 aa     0.840118         1.97539         1.77933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20744410     iterations=    11 aa     -3.00625        -1.26889        0.453560E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.56063933     iterations=    10 aa     0.668618E-01     1.63763        -2.70815    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05169469     iterations=     9 aa    -0.249479E-01    -1.94022        0.280937    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.86266408     iterations=    15 aa     -2.36140        0.527325       -0.990225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69992225     iterations=     8 aa     -1.79051         1.09357        0.831016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30140194     iterations=    10 aa    -0.943167        0.228981         1.60231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30140194     iterations=    12 aa      2.60256        0.905411         1.25369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24711947     iterations=    11 aa     0.862764        -1.06989       -0.587685    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.86266408     iterations=    17 aa    -0.127285         1.07153         1.75537    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94973195     iterations=    16 aa      2.00538        -1.61331        -1.56178    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.86266408     iterations=    11 aa     -1.66354        -1.45534       -0.146933E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98019696     iterations=     7 aa      1.68507        0.511109        0.623257    
guidesymopt> BEST orientation guidesym value     -21.86266408     for aa    -0.1272850331         1.071525918         1.755372666     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.4509282     RMS=    0.6436536081E-02
guidesymcheck> mean and sd:         0.3216711785        0.5425602160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.8020525708        3.8020525708       -3.8057965061
guidesymcheck> mean and sd:         0.3309841989        0.5660889471 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.7776375603        3.1711791665       -3.7602108786
      28        3.4547623837        5.1396921082       -3.8501275001
guidesymcheck> suggest replacing atom       28 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74316 E=     -120.5292314861 steps=   47 RMS= 0.79661E-02                               t=     4392.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74317 E=     -122.4501599563 steps=   59 RMS= 0.69869E-02                               t=     4392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74318 E=    -122.450102264777     steps=   49 RMS= 0.59772E-02 Markov E=    -122.450928196875     t=     4392.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74319 E=    -121.019164610179     steps=  185 RMS= 0.67255E-02 Markov E=    -122.450102264777     t=     4392.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74320 E=    -120.112361998138     steps=   79 RMS= 0.76165E-02 Markov E=    -122.450102264777     t=     4392.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74321 E=    -122.450440561978     steps=   57 RMS= 0.69513E-02 Markov E=    -122.450102264777     t=     4392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74322 E=    -120.518735656272     steps=   74 RMS= 0.73711E-02 Markov E=    -122.450440561978     t=     4392.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74323 E=    -120.304688146185     steps=   73 RMS= 0.73697E-02 Markov E=    -122.450440561978     t=     4392.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74324 E=    -122.450276392377     steps=   50 RMS= 0.67787E-02 Markov E=    -122.450440561978     t=     4392.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74325 E=    -122.460200900538     steps=   68 RMS= 0.73571E-02 Markov E=    -122.450276392377     t=     4392.8
guidesymopt> initial guidesym value for identity orientation=    -19.96291477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63298451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89562997     iterations=    10 aa    -0.200922E-01    -1.44146       -0.354595    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31105197     iterations=    10 aa     -2.10763         1.32808         1.43608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.63298451     iterations=    14 aa     -2.32267        0.976462        -1.14930    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.63298451     iterations=    13 aa     -1.05559        -1.97304        0.366051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05262235     iterations=     7 aa    -0.606697         1.55000        -1.70772    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83958854     iterations=     9 aa     -2.81992         1.22143       -0.355142    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31105197     iterations=     9 aa      1.05981         1.78754       -0.288501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05262235     iterations=    21 aa     0.688454         2.11987         1.86857    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.63298451     iterations=    19 aa     -1.93890         2.00967        -1.39850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96021171     iterations=    20 aa      2.03628        -1.47338        -1.50916    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84214369     iterations=    11 aa     -2.74524        0.601428       -0.633971    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.63298451     iterations=    10 aa      1.63319        -2.18504         1.35893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33715861     iterations=     7 aa     0.335672         2.08405        -1.57762    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95074120     iterations=     8 aa     -2.00667       -0.690545        -1.23622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18571689     iterations=     6 aa    -0.128213        0.882939E-01    -2.31100    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89562997     iterations=    11 aa      1.47699         1.31062        -1.48757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51042109     iterations=     9 aa    -0.423352        0.391567       -0.682210    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91985058     iterations=     9 aa     -2.33607        -1.37211         1.09850    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.63298451     iterations=    12 aa     -2.08033       -0.837552       -0.400035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51042109     iterations=    13 aa     -2.30004        -2.28359       -0.869280    
guidesymopt> BEST orientation guidesym value     -21.63298451     for aa     -1.055588067        -1.973035882        0.3660514487     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4602009     RMS=    0.7357075680E-02
guidesymcheck> mean and sd:         0.3124633995        0.4181900084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.7376952917        2.7376952917       -3.6867617725
guidesymcheck> mean and sd:         0.3061720656        0.3735864533 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.2063988708        2.7590046381       -3.8133487364
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74326 E=    -122.450795493499     steps=   63 RMS= 0.58712E-02 Markov E=    -122.460200900538     t=     4392.9
guidesymopt> initial guidesym value for identity orientation=    -19.97060664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.68342971    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05315133     iterations=    11 aa      1.38604        -1.15089       -0.801349    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.68342971     iterations=    14 aa     -2.36925        0.289827       -0.921036    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93924812     iterations=     7 aa      2.08128        -1.12905         1.64017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68640296     iterations=    10 aa     0.886639        0.214194         2.91587    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79681579     iterations=    10 aa    -0.875697        0.839243       -0.840921    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05315133     iterations=    14 aa     -1.39983       -0.328135        0.615782    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.68342971     iterations=     8 aa     0.975623        -2.36062         1.19995    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.68342971     iterations=     8 aa     -2.07470       -0.846411       -0.403671    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.59173075     iterations=     8 aa     0.728878         2.77595       -0.631963    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54107245     iterations=    12 aa    -0.301282        0.519421        -1.22631    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20764625     iterations=    11 aa    -0.176161        -1.11478        -1.59771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67170008     iterations=     8 aa     0.594723        -1.03789        0.309469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54107245     iterations=     7 aa    -0.586493       -0.116393         1.18665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38950085     iterations=    14 aa      1.43167        0.696889         1.67340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90253960     iterations=    10 aa     0.667277       -0.897657         2.48157    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.49079287     iterations=    13 aa      1.99385        0.771492        0.461982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38950085     iterations=     7 aa     0.304434         2.08011        -1.55605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02538006     iterations=    10 aa     0.858148       -0.179091        0.337573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19661369     iterations=    27 aa     0.278113        0.548226        -5.12424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02538006     iterations=     8 aa     0.902280        0.209930         1.14660    
guidesymopt> BEST orientation guidesym value     -21.68342971     for aa     -2.369251499        0.2898265744       -0.9210359387     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.4507955     RMS=    0.5871188738E-02
guidesymcheck> mean and sd:         0.3042382421        0.4178282711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.7550150721        2.7550150721       -3.7636092611
guidesymcheck> mean and sd:         0.2967487460        0.3681126631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1469515087        2.7278706905       -3.8068794350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74327 E=    -122.450971930957     steps=   81 RMS= 0.59937E-02 Markov E=    -122.450795493499     t=     4393.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74328 E=    -121.758965180992     steps=   66 RMS= 0.57104E-02 Markov E=    -122.450971930957     t=     4393.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74329 E=    -120.319259394455     steps=  150 RMS= 0.77835E-02 Markov E=    -122.450971930957     t=     4393.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74330 E=    -122.449869659755     steps=   48 RMS= 0.77964E-02 Markov E=    -122.450971930957     t=     4393.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74331 E=    -122.450326820090     steps=   71 RMS= 0.70287E-02 Markov E=    -122.449869659755     t=     4393.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74332 E=    -122.451069760727     steps=   61 RMS= 0.58530E-02 Markov E=    -122.450326820090     t=     4393.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74333 E=    -122.450139665147     steps=   59 RMS= 0.76015E-02 Markov E=    -122.451069760727     t=     4393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74334 E=    -121.688908078442     steps=  101 RMS= 0.72899E-02 Markov E=    -122.450139665147     t=     4393.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74335 E=    -120.619024373043     steps=  106 RMS= 0.67504E-02 Markov E=    -122.450139665147     t=     4393.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74336 E=    -121.413876456780     steps=  193 RMS= 0.71708E-02 Markov E=    -122.450139665147     t=     4393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74337 E=    -121.371276846594     steps=  101 RMS= 0.73918E-02 Markov E=    -122.450139665147     t=     4393.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74338 E=    -122.450558549810     steps=   47 RMS= 0.66509E-02 Markov E=    -122.450139665147     t=     4393.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74339 E=    -122.450645230134     steps=   64 RMS= 0.59901E-02 Markov E=    -122.450558549810     t=     4393.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74340 E=    -121.643518508816     steps=  130 RMS= 0.77406E-02 Markov E=    -122.450645230134     t=     4393.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74341 E=    -122.450603189327     steps=   89 RMS= 0.66223E-02 Markov E=    -122.450645230134     t=     4393.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74342 E=    -121.970414851647     steps=   82 RMS= 0.66466E-02 Markov E=    -122.450603189327     t=     4393.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74343 E=    -121.991360790978     steps=   81 RMS= 0.75728E-02 Markov E=    -122.450603189327     t=     4393.8
guidesymopt> initial guidesym value for identity orientation=    -19.94365142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.66169675    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25614301     iterations=     8 aa     -1.27348        -2.29515        -1.23711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.64565120     iterations=     9 aa     0.716822       -0.196004         2.17223    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90955453     iterations=    22 aa     -2.07626       -0.423103        -2.22003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90955453     iterations=    12 aa     0.548716        -1.43118        0.343493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26605745     iterations=    16 aa     -3.17674       -0.663898        -1.28206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34001432     iterations=    10 aa      1.15711       -0.829550E-01    -2.43364    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.66169675     iterations=    16 aa     -1.67057        -1.41115       -0.357538E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25614301     iterations=    10 aa    -0.892024        0.300949        0.847580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09458755     iterations=    13 aa     0.982436        -1.66187       -0.430365    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.66169675     iterations=    15 aa      1.03164        0.333037E-01    -1.28622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19031253     iterations=     8 aa     0.480563E-01    -1.10384        0.942171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53867148     iterations=    13 aa    -0.744361        -1.13717        -2.57246    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25614301     iterations=     7 aa    -0.771946        0.495558        0.392912    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43843238     iterations=     8 aa    -0.578799        0.112707        0.299236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25614301     iterations=    14 aa     0.128594E-01    -2.37008       -0.819135    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90955453     iterations=    12 aa     0.617613         1.56293       -0.805929    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.66169675     iterations=    11 aa     0.953695        0.259426       -0.860659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23695190     iterations=    11 aa    -0.131202         2.54143       -0.696014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85549197     iterations=    16 aa    -0.146762         2.30640        -2.41985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90955453     iterations=    10 aa     -1.07607         1.29563        0.828540    
guidesymopt> BEST orientation guidesym value     -21.66169675     for aa     -1.670572986        -1.411152491       -0.3575383446E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9913608     RMS=    0.7572803347E-02
guidesymcheck> mean and sd:         0.2842993731        0.2484974277 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3191778264        0.3416799417 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9565758248        2.5941296189       -3.8166086986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74344 E=    -119.781217782187     steps=  137 RMS= 0.74038E-02 Markov E=    -121.991360790978     t=     4393.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74345 E=    -122.450111418544     steps=   61 RMS= 0.66850E-02 Markov E=    -121.991360790978     t=     4393.9
guidesymopt> initial guidesym value for identity orientation=    -19.98619773    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.06097369    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.06097369     iterations=    13 aa     -1.33714         2.74869        -1.48417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21635291     iterations=    16 aa    -0.115039        -1.59669        -1.75857    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30478198     iterations=    12 aa     0.840233        -2.01130       -0.172926    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.06097369     iterations=    17 aa     0.701416        0.621719       -0.267453E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69592829     iterations=    11 aa     0.854743        -2.78332        -1.13768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12255074     iterations=     7 aa    -0.856124       -0.746934       -0.964315    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36908875     iterations=     8 aa      1.95962        -1.64962       -0.284786    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12255074     iterations=    16 aa     -1.11799       -0.478905        -1.51418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17031655     iterations=    22 aa     0.352524       -0.887233        -1.45148    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.06097369     iterations=    10 aa     -1.60973        -1.50599        0.138707E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12255074     iterations=     9 aa     0.161976        -1.11077        0.825250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20034146     iterations=    14 aa    -0.166920        -1.12671         1.24250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21635291     iterations=    10 aa      1.41454       -0.189294E-02    0.951087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20034146     iterations=     8 aa      1.67157        -2.24062        -1.62628    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36908875     iterations=    11 aa     -2.14896        -2.42049       -0.934266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81002435     iterations=    22 aa     -1.21346         1.40285        -1.58472    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21635291     iterations=     8 aa     -1.09464         1.45548       -0.508716    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.06097369     iterations=    19 aa    -0.944525         1.05083         2.79092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36908875     iterations=    10 aa     0.823478        -2.56975       -0.672752    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52930043     iterations=    11 aa    -0.948311         1.99830       -0.482056    
guidesymopt> BEST orientation guidesym value     -22.06097369     for aa     -1.609729956        -1.505985093        0.1387065353E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4501114     RMS=    0.6685049775E-02
guidesymcheck> mean and sd:         0.2296404234        0.2427677934 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      15        1.0303515061        1.0303515061       -3.5549414857
      60        1.3634650714        1.3634650714       -3.6075393103
guidesymcheck> suggest replacing atom       60 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74346 E=     -120.9048053013 steps=   64 RMS= 0.69654E-02                               t=     4394.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74347 E=     -120.4384182573 steps=   92 RMS= 0.72104E-02                               t=     4394.1
guidesymcheck> mean and sd:         0.2582291950        0.3057210113 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      45        1.2711210264        1.3167171697       -3.5675609061
      55        1.3498619521        1.7227161418       -3.6242871778
      49        1.3645438213        1.6384662963       -3.6034347617
guidesymcheck> suggest replacing atom       49 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74348 E=     -120.6196644611 steps=   62 RMS= 0.77504E-02                               t=     4394.1
guidesymcheck> suggest replacing atom       45 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74349 E=     -120.8675408316 steps=   98 RMS= 0.74632E-02                               t=     4394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74350 E=    -119.978449700003     steps=   69 RMS= 0.73998E-02 Markov E=    -122.450111418544     t=     4394.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74351 E=    -122.256397723176     steps=   99 RMS= 0.57200E-02 Markov E=    -122.450111418544     t=     4394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74352 E=    -121.862871776804     steps=  152 RMS= 0.60706E-02 Markov E=    -122.450111418544     t=     4394.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74353 E=    -121.796605943727     steps=   73 RMS= 0.77891E-02 Markov E=    -122.450111418544     t=     4394.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74354 E=    -121.613060840330     steps=  150 RMS= 0.66988E-02 Markov E=    -122.450111418544     t=     4394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74355 E=    -122.450410706423     steps=   47 RMS= 0.77817E-02 Markov E=    -122.450111418544     t=     4394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74356 E=    -122.451646450089     steps=   68 RMS= 0.59718E-02 Markov E=    -122.450410706423     t=     4394.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74357 E=    -121.766117340981     steps=   78 RMS= 0.72083E-02 Markov E=    -122.451646450089     t=     4394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74358 E=    -122.450729172143     steps=   69 RMS= 0.67630E-02 Markov E=    -122.451646450089     t=     4394.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74359 E=    -122.450527198700     steps=   52 RMS= 0.71293E-02 Markov E=    -122.450729172143     t=     4394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74360 E=    -122.451459160931     steps=   57 RMS= 0.59779E-02 Markov E=    -122.450527198700     t=     4394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74361 E=    -121.978335034757     steps=   70 RMS= 0.74772E-02 Markov E=    -122.451459160931     t=     4394.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74362 E=    -120.485689502612     steps=   67 RMS= 0.77889E-02 Markov E=    -122.451459160931     t=     4394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74363 E=    -122.449876923328     steps=   65 RMS= 0.72589E-02 Markov E=    -122.451459160931     t=     4394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74364 E=    -122.450313859849     steps=   53 RMS= 0.72703E-02 Markov E=    -122.449876923328     t=     4394.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74365 E=    -121.341380877813     steps=   91 RMS= 0.65229E-02 Markov E=    -122.450313859849     t=     4394.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74366 E=    -122.450201673250     steps=   78 RMS= 0.62609E-02 Markov E=    -122.450313859849     t=     4394.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74367 E=    -122.450484750115     steps=   58 RMS= 0.72600E-02 Markov E=    -122.450201673250     t=     4395.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74368 E=    -120.530807139855     steps=   75 RMS= 0.68993E-02 Markov E=    -122.450484750115     t=     4395.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74369 E=    -122.450606058296     steps=   74 RMS= 0.78463E-02 Markov E=    -122.450484750115     t=     4395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74370 E=    -122.451097576526     steps=   66 RMS= 0.71011E-02 Markov E=    -122.450606058296     t=     4395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74371 E=    -122.017646343763     steps=   71 RMS= 0.79381E-02 Markov E=    -122.451097576526     t=     4395.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74372 E=    -120.472920511646     steps=  112 RMS= 0.49725E-02 Markov E=    -122.451097576526     t=     4395.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74373 E=    -120.568958553658     steps=   79 RMS= 0.64291E-02 Markov E=    -122.451097576526     t=     4395.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74374 E=    -122.450791128343     steps=   53 RMS= 0.67205E-02 Markov E=    -122.451097576526     t=     4395.3
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74375 E=    -121.192730021430     steps=  130 RMS= 0.54923E-02 Markov E=    -122.450791128343     t=     4395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74376 E=    -121.166890705750     steps=  137 RMS= 0.78391E-02 Markov E=    -122.450791128343     t=     4395.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74377 E=    -121.215396449903     steps=   75 RMS= 0.79313E-02 Markov E=    -122.450791128343     t=     4395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74378 E=    -122.450259911738     steps=   45 RMS= 0.60649E-02 Markov E=    -122.450791128343     t=     4395.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74379 E=    -122.450492622503     steps=   56 RMS= 0.74204E-02 Markov E=    -122.450259911738     t=     4395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74380 E=    -121.713932410802     steps=  106 RMS= 0.65091E-02 Markov E=    -122.450492622503     t=     4395.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74381 E=    -121.027777436879     steps=   81 RMS= 0.61950E-02 Markov E=    -122.450492622503     t=     4395.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74382 E=    -121.453106381749     steps=   53 RMS= 0.71626E-02 Markov E=    -122.450492622503     t=     4395.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74383 E=    -122.450146678106     steps=   53 RMS= 0.72829E-02 Markov E=    -122.450492622503     t=     4395.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74384 E=    -122.451359211119     steps=   62 RMS= 0.73084E-02 Markov E=    -122.450146678106     t=     4395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74385 E=    -122.450218295855     steps=   46 RMS= 0.70821E-02 Markov E=    -122.451359211119     t=     4395.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74386 E=    -121.636121773453     steps=  121 RMS= 0.64999E-02 Markov E=    -122.450218295855     t=     4395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74387 E=    -121.256255939491     steps=   76 RMS= 0.63511E-02 Markov E=    -122.450218295855     t=     4395.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74388 E=    -122.450769119037     steps=   69 RMS= 0.59082E-02 Markov E=    -122.450218295855     t=     4396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74389 E=    -122.451494003407     steps=   88 RMS= 0.63428E-02 Markov E=    -122.450769119037     t=     4396.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74390 E=    -121.211199785072     steps=   96 RMS= 0.61577E-02 Markov E=    -122.451494003407     t=     4396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74391 E=    -122.450155072718     steps=   63 RMS= 0.75716E-02 Markov E=    -122.451494003407     t=     4396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74392 E=    -122.451086337945     steps=   66 RMS= 0.61988E-02 Markov E=    -122.451494003407     t=     4396.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74393 E=    -122.451020156513     steps=   66 RMS= 0.63963E-02 Markov E=    -122.451086337945     t=     4396.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74394 E=    -122.451136871458     steps=   59 RMS= 0.73407E-02 Markov E=    -122.451020156513     t=     4396.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74395 E=    -119.595543614960     steps=  106 RMS= 0.75866E-02 Markov E=    -122.451136871458     t=     4396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74396 E=    -121.766220552534     steps=   82 RMS= 0.71042E-02 Markov E=    -122.451136871458     t=     4396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74397 E=    -122.450090091103     steps=   54 RMS= 0.74245E-02 Markov E=    -122.451136871458     t=     4396.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74398 E=    -120.633911845659     steps=   98 RMS= 0.64219E-02 Markov E=    -122.450090091103     t=     4396.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74399 E=    -122.129546757391     steps=   69 RMS= 0.79911E-02 Markov E=    -122.450090091103     t=     4396.4
guidesymopt> initial guidesym value for identity orientation=    -19.82199462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25626579    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93180768     iterations=    16 aa     0.967229         1.96104        0.234325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21112850     iterations=    10 aa      1.02743        -2.08673       -0.101772E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76609455     iterations=    11 aa      1.32721         3.14358       -0.313375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82773876     iterations=    11 aa     0.327240        -1.86838       -0.206938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.32050512     iterations=     6 aa    -0.994170       -0.585725        -1.27913    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32050512     iterations=    15 aa      1.12632       -0.803772         2.24401    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23021148     iterations=     7 aa    -0.659695E-01     1.32076        -1.44441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62185760     iterations=     7 aa     -1.74045       -0.808578E-01   -0.134869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72765188     iterations=    12 aa     0.815584        -1.77556        -1.63415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21112850     iterations=    13 aa     -1.70943        -2.00222        -1.04922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93504955     iterations=    10 aa     0.880206        0.467741         1.66154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23021148     iterations=     8 aa     -1.39583        -2.08959        -1.69224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57236360     iterations=     9 aa     -1.85285         1.76529        0.453386    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97140479     iterations=     9 aa    -0.361146        -1.85861       -0.255182E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82773876     iterations=    15 aa      1.16888        -1.51911        0.449016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76609455     iterations=    14 aa     -2.83754       -0.157205       -0.253210    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.32050512     iterations=    10 aa    -0.506760       -0.943302       -0.302768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67559782     iterations=    12 aa     -1.41846         1.20955        -1.79281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97140479     iterations=     5 aa      1.64164        0.987530E-01    -2.22170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77487138     iterations=    11 aa     -1.99920       -0.828449        -1.78159    
guidesymopt> BEST orientation guidesym value     -20.32050512     for aa    -0.9941699279       -0.5857250749        -1.279130469     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1295468     RMS=    0.7991115092E-02
guidesymcheck> mean and sd:         0.4816260048        0.4415606910 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.8962236956        1.8962236956       -3.9105789479
guidesymcheck> mean and sd:         0.5602521470        0.5921696841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.6165015332        3.4658900347       -3.5693533425
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74400 E=    -119.620801195839     steps=  101 RMS= 0.68274E-02 Markov E=    -122.129546757391     t=     4396.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74401 E=    -121.743486318671     steps=  124 RMS= 0.62725E-02 Markov E=    -122.129546757391     t=     4396.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74402 E=    -121.998218571129     steps=   64 RMS= 0.60598E-02 Markov E=    -122.129546757391     t=     4396.6
guidesymopt> initial guidesym value for identity orientation=    -19.66108515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05863331    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32309793     iterations=    15 aa    -0.388292         2.16371       -0.793164    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79436268     iterations=    11 aa    -0.327527        -1.01435       -0.424299E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73505446     iterations=     8 aa      2.23422        -1.30038       -0.267713E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79436268     iterations=    15 aa    -0.518824       -0.938279       -0.352412    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.52302100     iterations=    10 aa     -1.15117         2.88379        -1.48015    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10618196     iterations=    12 aa     -2.47657        0.269684        -2.51238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79436268     iterations=    10 aa      1.36372       -0.624167         2.52437    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.52302100     iterations=    11 aa     0.163442        0.995719         1.27583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32309793     iterations=    10 aa     -2.23157       -0.752568         1.17877    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62078966     iterations=    10 aa     0.809625         2.11456        -1.79323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05863331     iterations=     9 aa     -1.35139       -0.727630         2.02852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73505446     iterations=    13 aa      2.59303       -0.299879        0.273733    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.52302100     iterations=    13 aa     -1.12045         1.02242         2.98420    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10618196     iterations=     7 aa     -1.90957        0.431361         1.72804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31337124     iterations=     8 aa    -0.713866       -0.895373        0.130880    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96606179     iterations=    11 aa     0.952189        0.436739         1.56236    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81329704     iterations=     7 aa     0.821620E-01    -1.16579       -0.418187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10618196     iterations=    14 aa     -1.62624        0.821969         1.39944    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.52302100     iterations=     6 aa     -2.22400         1.28846        -1.22771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96228958     iterations=    19 aa    -0.877430        -1.41470         1.60023    
guidesymopt> BEST orientation guidesym value     -21.52302100     for aa     0.1634418592        0.9957185311         1.275834793     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9982186     RMS=    0.6059846231E-02
guidesymcheck> mean and sd:         0.3124460240        0.3693723957 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.6841776269        1.6841776269       -3.4820263852
       9        1.7181020061        1.7181020061       -3.2964706404
guidesymcheck> suggest replacing atom        9 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74403 E=     -120.8193527069 steps=   76 RMS= 0.58642E-02                               t=     4396.7
guidesymcheck> suggest replacing atom       17 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74404 E=     -121.3959402289 steps=   57 RMS= 0.62604E-02                               t=     4396.7
guidesymcheck> mean and sd:         0.2890199831        0.2948099964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74405 E=    -121.314431054319     steps=  107 RMS= 0.59356E-02 Markov E=    -121.998218571129     t=     4396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74406 E=    -121.376629487319     steps=   77 RMS= 0.69040E-02 Markov E=    -121.998218571129     t=     4396.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74407 E=    -120.654884125573     steps=  135 RMS= 0.76739E-02 Markov E=    -121.998218571129     t=     4396.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74408 E=    -119.493978253395     steps=  131 RMS= 0.47576E-02 Markov E=    -121.998218571129     t=     4397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74409 E=    -121.999346586465     steps=   68 RMS= 0.45719E-02 Markov E=    -121.998218571129     t=     4397.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74410 E=    -120.467917064344     steps=   73 RMS= 0.57874E-02 Markov E=    -121.999346586465     t=     4397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74411 E=    -121.998432054634     steps=   67 RMS= 0.79345E-02 Markov E=    -121.999346586465     t=     4397.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74412 E=    -119.685949340717     steps=   74 RMS= 0.62966E-02 Markov E=    -121.998432054634     t=     4397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74413 E=    -121.440728573704     steps=   67 RMS= 0.67958E-02 Markov E=    -121.998432054634     t=     4397.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74414 E=    -121.906101867118     steps=   87 RMS= 0.65958E-02 Markov E=    -121.998432054634     t=     4397.3
guidesymopt> initial guidesym value for identity orientation=    -19.73430287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16689160    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28059247     iterations=    10 aa    -0.672013       -0.904808        0.329506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26132672     iterations=    14 aa      1.19104        -1.15292         1.01134    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93765948     iterations=    10 aa     0.931760        0.142547         1.05326    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.75850092     iterations=     8 aa     0.995201        0.824276E-01    -1.18059    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.75850092     iterations=    14 aa    -0.984956E-01     1.07366         1.72211    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97699374     iterations=    13 aa     -1.07738        0.932359         1.72827    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.75850092     iterations=    17 aa     0.730244        -2.40370         1.15501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83254318     iterations=    14 aa     -2.23609        -1.76075       -0.107461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26132672     iterations=     9 aa      2.60152       -0.524295        -2.47566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40086218     iterations=    15 aa      2.67132        0.745506         1.15389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28059247     iterations=    11 aa      1.76545         1.00696       -0.289698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08059513     iterations=    13 aa    -0.138575        0.367177E-01    -1.29529    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67728570     iterations=    17 aa    -0.180986        0.587136        -1.54804    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.75850092     iterations=    23 aa     -1.19113        -1.87775        0.313325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64915587     iterations=    29 aa     0.247456         2.02048         1.67862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83254318     iterations=     8 aa     0.151389        0.263408        0.262328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28059247     iterations=    15 aa      2.16900       -0.110729       -0.976585    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76266138     iterations=     9 aa    -0.433414E-01   -0.505844        -1.75850    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.75850092     iterations=     7 aa      1.01793       -0.769399        -2.47433    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67728570     iterations=    11 aa    -0.584555       -0.132395         1.35834    
guidesymopt> BEST orientation guidesym value     -21.75850092     for aa     0.7302442920        -2.403701146         1.155007709     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9061019     RMS=    0.6595810138E-02
guidesymcheck> mean and sd:         0.2682151787        0.3020676717 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4711235422        1.4711235422       -3.4958103886
guidesymcheck> mean and sd:         0.2944325715        0.3692134529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9631678585        2.9845597641       -3.2728430099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74415 E=    -121.848714830115     steps=   79 RMS= 0.40556E-02 Markov E=    -121.906101867118     t=     4397.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74416 E=    -121.906388319769     steps=   66 RMS= 0.61508E-02 Markov E=    -121.906101867118     t=     4397.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74417 E=    -121.980849332698     steps=   59 RMS= 0.75458E-02 Markov E=    -121.906388319769     t=     4397.4
guidesymopt> initial guidesym value for identity orientation=    -19.67290923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54114973    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.61761618     iterations=    13 aa     0.994850        0.636093E-01    -1.23724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59243579     iterations=     9 aa      1.24098       -0.560866        0.215991    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54114973     iterations=     7 aa      2.41178         1.34529        0.642852    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98191763     iterations=    10 aa      1.50227       -0.874568       -0.743823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31013142     iterations=    15 aa     0.432064       -0.919804       -0.437846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98191763     iterations=    12 aa      1.27424        -1.29666        -1.12700    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91770830     iterations=    13 aa     0.761531        0.891217         2.32903    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.61761618     iterations=    10 aa      1.93414        -2.05936         1.41402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01557709     iterations=     7 aa    -0.107335       -0.899310E-01    0.686572    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85423375     iterations=    13 aa      1.61275        0.517209         2.67227    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.61761618     iterations=     8 aa     -2.20198       -0.543188       -0.536720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.67292704     iterations=    13 aa     0.617622E-01   -0.375173        -2.04596    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79144430     iterations=     8 aa     0.159637E-02     1.49253         1.17863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62363628     iterations=    12 aa     -1.48512         2.16481        0.576019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28719607     iterations=     7 aa    -0.252427       -0.923819        0.729907    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18835115     iterations=    15 aa     0.730346         1.50874       -0.931668    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25157112     iterations=    21 aa      2.17804       -0.488923E-01   -0.918675    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.61761618     iterations=    13 aa     0.761725        0.534312       -0.227208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85423375     iterations=    17 aa    -0.486045        -1.11887        -1.25036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56326456     iterations=    11 aa    -0.615586       -0.896226       -0.551444    
guidesymopt> BEST orientation guidesym value     -21.61761618     for aa     0.7617253787        0.5343118696       -0.2272078065     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9808493     RMS=    0.7545822906E-02
guidesymcheck> mean and sd:         0.2959192377        0.3597498254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.0211941436        2.0211941436       -3.1308268116
guidesymcheck> mean and sd:         0.2742205214        0.3074766426 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6076946053        2.1845120904       -3.4656117396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74418 E=    -120.849678910164     steps=  122 RMS= 0.77172E-02 Markov E=    -121.980849332698     t=     4397.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74419 E=    -120.703860792508     steps=  130 RMS= 0.70735E-02 Markov E=    -121.980849332698     t=     4397.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74420 E=    -121.317588520657     steps=   84 RMS= 0.62068E-02 Markov E=    -121.980849332698     t=     4397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74421 E=    -121.906153295255     steps=   53 RMS= 0.73456E-02 Markov E=    -121.980849332698     t=     4397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74422 E=    -121.906329048141     steps=   53 RMS= 0.62299E-02 Markov E=    -121.980849332698     t=     4397.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74423 E=    -119.981284752481     steps=   98 RMS= 0.74663E-02 Markov E=    -121.980849332698     t=     4397.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74424 E=    -121.980935195061     steps=   55 RMS= 0.71286E-02 Markov E=    -121.980849332698     t=     4397.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74425 E=    -121.980976589073     steps=   74 RMS= 0.60152E-02 Markov E=    -121.980935195061     t=     4397.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74426 E=    -121.998931223803     steps=   60 RMS= 0.78860E-02 Markov E=    -121.980976589073     t=     4397.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.69224838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28646274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.63415320     iterations=     7 aa     0.844618E-01     1.02867         1.42494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81919425     iterations=    15 aa      2.95867        -1.91787       -0.547616E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79086468     iterations=    15 aa     0.316074        -1.07952         1.07320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79086468     iterations=    15 aa     0.654395        -1.01052         1.58401    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79086468     iterations=    10 aa     0.961992E-01    -1.08683        0.721671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05453080     iterations=     8 aa     0.348781E-01    -2.33330        -2.05485    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78338165     iterations=     7 aa     0.704682E-01    0.307506        0.639116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65301201     iterations=    15 aa     -1.09357        -2.30280         2.07053    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97417602     iterations=    20 aa      1.87402        -2.48060       -0.194501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97417602     iterations=    13 aa     0.583577E-01   -0.177332         2.89782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05453080     iterations=    10 aa    -0.928141        -1.37863         1.57506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79086468     iterations=    15 aa     0.749207       -0.978510         1.72056    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.63415320     iterations=     8 aa      1.02504       -0.721387        -2.40047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79086468     iterations=    14 aa     -1.53216        0.573052        -2.77466    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02394975     iterations=    10 aa      1.39353        -1.59674         1.16964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76946213     iterations=    11 aa    -0.416198        -2.82027       -0.773818    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.63415320     iterations=    10 aa     -2.15816       -0.621656       -0.478122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28646274     iterations=    10 aa    -0.635471        0.531231        0.808462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19168626     iterations=    15 aa     -1.09642         1.26824        0.851596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28646274     iterations=     9 aa     0.660830E-01    -2.37402       -0.410564    
guidesymopt> BEST orientation guidesym value     -21.63415320     for aa      1.025036908       -0.7213871411        -2.400468203     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9989312     RMS=    0.7886039564E-02
guidesymcheck> mean and sd:         0.3216668242        0.5072364135 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6987016551        3.6987016551       -3.6228936677
guidesymcheck> mean and sd:         0.3082477516        0.4967440671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.7934349746        7.4921366297       -3.6228936677
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74427 E=    -119.782879608762     steps=   66 RMS= 0.75744E-02 Markov E=    -121.998931223803     t=     4398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74428 E=    -120.656568037393     steps=   93 RMS= 0.65663E-02 Markov E=    -121.998931223803     t=     4398.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74429 E=    -121.258781790354     steps=   81 RMS= 0.74672E-02 Markov E=    -121.998931223803     t=     4398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74430 E=    -120.075362485715     steps=   59 RMS= 0.63036E-02 Markov E=    -121.998931223803     t=     4398.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74431 E=    -121.973952356915     steps=   78 RMS= 0.49893E-02 Markov E=    -121.998931223803     t=     4398.2
guidesymopt> initial guidesym value for identity orientation=    -19.81074617    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38974546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02488048     iterations=     9 aa      1.35673         1.20093         1.02089    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24357886     iterations=    24 aa      2.40895       -0.896983        -1.20553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77389683     iterations=     7 aa      1.49757        -1.12112        -1.68998    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54616306     iterations=    12 aa    -0.354014        -1.68553        -1.99687    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60042529     iterations=     8 aa      2.45628         1.25632        0.621815    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54616306     iterations=    10 aa     0.639764E-01    -1.58278        -1.62755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77084766     iterations=    15 aa     0.673408E-01    -1.88830         1.54732    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.58493044     iterations=     7 aa      1.05074       -0.721983E-01    -1.43246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02488048     iterations=    10 aa      1.69980       -0.628057E-01   -0.973323E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37173069     iterations=    14 aa     -2.09734        0.594176        0.487119    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75868771     iterations=     9 aa      1.57027       -0.405709         2.76716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75868771     iterations=     6 aa    -0.876474         2.01474        0.830282    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.58493044     iterations=     8 aa     0.476256        -2.39947         1.10140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75868771     iterations=    22 aa      1.43602        -3.40308        -1.37750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75868771     iterations=    12 aa     0.638515         1.98172       -0.252611E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11798274     iterations=    14 aa     -2.01655       -0.514465        -2.11659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77186018     iterations=     6 aa    -0.181001         1.42902        -1.91239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02488048     iterations=     8 aa      1.30181        -1.32656        -1.19718    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37173069     iterations=    11 aa      2.20497         1.88961        -1.56851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60042529     iterations=    12 aa      1.36875         2.70360        0.841082    
guidesymopt> BEST orientation guidesym value     -21.58493044     for aa     0.4762556330        -2.399466396         1.101400569     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.9739524     RMS=    0.4989266946E-02
guidesymcheck> mean and sd:         0.3487840360        0.5662725734 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        2.3022105452        2.3022105452       -3.7387584117
      28        3.8389071732        3.8389071732       -3.5112819159
guidesymcheck> suggest replacing atom       28 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74432 E=     -120.8538802032 steps=   75 RMS= 0.64593E-02                               t=     4398.2
guidesymcheck> suggest replacing atom       49 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74433 E=     -121.4864022273 steps=   58 RMS= 0.75835E-02                               t=     4398.3
guidesymcheck> mean and sd:         0.3538327323        0.5008964493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3181951129        7.1571022861       -3.7678572411
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74434 E=    -121.486195924494     steps=   60 RMS= 0.76805E-02 Markov E=    -121.973952356915     t=     4398.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74435 E=    -121.973735917321     steps=   98 RMS= 0.61062E-02 Markov E=    -121.973952356915     t=     4398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74436 E=    -121.605450309237     steps=   75 RMS= 0.59432E-02 Markov E=    -121.973735917321     t=     4398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74437 E=    -121.973621539667     steps=   48 RMS= 0.68447E-02 Markov E=    -121.973735917321     t=     4398.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74438 E=    -121.122181272502     steps=   76 RMS= 0.63985E-02 Markov E=    -121.973621539667     t=     4398.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74439 E=    -121.001512574111     steps=  139 RMS= 0.71041E-02 Markov E=    -121.973621539667     t=     4398.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74440 E=    -121.974097673311     steps=   56 RMS= 0.63221E-02 Markov E=    -121.973621539667     t=     4398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74441 E=    -121.974212608438     steps=   56 RMS= 0.55569E-02 Markov E=    -121.974097673311     t=     4398.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74442 E=    -120.786844084595     steps=   83 RMS= 0.73860E-02 Markov E=    -121.974212608438     t=     4398.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74443 E=    -122.009132083465     steps=   71 RMS= 0.67359E-02 Markov E=    -121.974212608438     t=     4398.7
guidesymopt> initial guidesym value for identity orientation=    -19.93913363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18088713    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27193677     iterations=    13 aa     0.957951         1.11381         2.70934    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.27193677     iterations=    10 aa     0.531981       -0.860117       -0.623173    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.46184485     iterations=     9 aa      1.26191       -0.514081        0.240483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27193677     iterations=    22 aa      1.09372        0.162096         1.49668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92683016     iterations=     5 aa     -2.02503        -1.06912        -1.60461    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81342495     iterations=     9 aa      1.61198        0.149176       -0.599453    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.65230196     iterations=    12 aa      1.87710         1.16363       -0.895433    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07039044     iterations=    17 aa    -0.771103        -3.12686       -0.171377    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96613790     iterations=     8 aa     -1.05907        0.784304        -2.71146    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46184485     iterations=    10 aa     0.232315E-01     2.05349        -1.44028    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18088713     iterations=     8 aa     0.399365        0.848838        -1.84409    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.84979613     iterations=    14 aa    -0.509836         1.10445         2.27535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27193677     iterations=     8 aa     -2.24307       -0.883302         1.13424    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21960248     iterations=    11 aa      2.21175       -0.359683        -1.02908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.84979613     iterations=    22 aa     0.435317        0.854110        0.648565    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18088713     iterations=    14 aa     0.912036        0.700607        -2.70036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80295088     iterations=     7 aa     -1.05575        -2.75997       -0.862620    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.84979613     iterations=     7 aa     -2.29576         1.06668        -1.19105    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96613790     iterations=    11 aa     0.241863E-01   -0.983348         1.35678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89279131     iterations=     9 aa     0.618738        -1.41929        0.419922    
guidesymopt> BEST orientation guidesym value     -21.84979613     for aa    -0.5098355639         1.104448805         2.275345019     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.0091321     RMS=    0.6735854587E-02
guidesymcheck> mean and sd:         0.3469049617        0.6155627566 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        4.4888121033        4.4888121033       -3.3167030466
guidesymcheck> mean and sd:         0.3086636973        0.4663740746 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2818403982        3.9589222241       -3.7014777308
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74444 E=    -122.005747351384     steps=   59 RMS= 0.74382E-02 Markov E=    -122.009132083465     t=     4398.8
guidesymopt> initial guidesym value for identity orientation=    -19.88846329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80015553    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82141022     iterations=    11 aa      1.44861         2.60136        0.875113    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.87780853     iterations=    14 aa      1.06445       -0.201608        -1.70120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82141022     iterations=     7 aa     -1.02618        -2.78403       -0.870718    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.87780853     iterations=    11 aa     -1.25500         2.82278        -1.49418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99092321     iterations=     9 aa     0.611413         2.14299         1.92325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79158807     iterations=    16 aa     -1.85501         2.09093       -0.963381E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70054001     iterations=     9 aa    -0.309226       -0.547163        -1.54163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25134192     iterations=    11 aa     0.221690        -1.06517        -1.22945    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70054001     iterations=     8 aa     0.697491       -0.107023         2.20410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74516031     iterations=     9 aa      1.35223        -1.54096       -0.771981    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11371814     iterations=    12 aa      1.70709        -1.36617        0.875433E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80015553     iterations=     9 aa     -2.48948        0.877134         1.55299    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31148035     iterations=    19 aa    -0.401338E-01     2.17216        0.993743    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98390342     iterations=    17 aa    -0.169669        0.488960E-01    -2.56007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98390342     iterations=    10 aa    -0.667920E-01   -0.113959        0.774973E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79158807     iterations=    10 aa     0.144339       -0.338023        -1.02379    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91765784     iterations=     6 aa     0.513311         1.92274         1.78477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80015553     iterations=     9 aa      1.15150       -0.746496         2.21138    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95767924     iterations=    14 aa     -1.18162        -2.13986        -1.59920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00652417     iterations=     8 aa     0.179845         1.23893       -0.350826E-01
guidesymopt> BEST orientation guidesym value     -21.87780853     for aa     -1.255004247         2.822779920        -1.494178260     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.0057474     RMS=    0.7438194050E-02
guidesymcheck> mean and sd:         0.2983790585        0.4776112799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.4166850529        3.4166850529       -3.7134074710
guidesymcheck> mean and sd:         0.2857410815        0.3965724814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.5440881971        3.1946868335       -3.2997404571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74445 E=    -122.006713097400     steps=   83 RMS= 0.61302E-02 Markov E=    -122.005747351384     t=     4398.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74446 E=    -120.633779111905     steps=  107 RMS= 0.75080E-02 Markov E=    -122.006713097400     t=     4398.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74447 E=    -121.273868506721     steps=   77 RMS= 0.77002E-02 Markov E=    -122.006713097400     t=     4399.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74448 E=    -122.006124839440     steps=   78 RMS= 0.61807E-02 Markov E=    -122.006713097400     t=     4399.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74449 E=    -121.512780297054     steps=  104 RMS= 0.64261E-02 Markov E=    -122.006124839440     t=     4399.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74450 E=    -120.773834362111     steps=   71 RMS= 0.76444E-02 Markov E=    -122.006124839440     t=     4399.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74451 E=    -121.056421498277     steps=   75 RMS= 0.65083E-02 Markov E=    -122.006124839440     t=     4399.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74452 E=    -121.192023855388     steps=  112 RMS= 0.78828E-02 Markov E=    -122.006124839440     t=     4399.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74453 E=    -121.782447507934     steps=   98 RMS= 0.47161E-02 Markov E=    -122.006124839440     t=     4399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74454 E=    -121.340916161358     steps=  128 RMS= 0.72761E-02 Markov E=    -122.006124839440     t=     4399.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74455 E=    -119.277821224883     steps=  108 RMS= 0.74531E-02 Markov E=    -122.006124839440     t=     4399.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74456 E=    -122.005259658165     steps=   91 RMS= 0.74504E-02 Markov E=    -122.006124839440     t=     4399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74457 E=    -122.006480232597     steps=   71 RMS= 0.59475E-02 Markov E=    -122.005259658165     t=     4399.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74458 E=    -121.948212855880     steps=   71 RMS= 0.55781E-02 Markov E=    -122.006480232597     t=     4399.5
guidesymopt> initial guidesym value for identity orientation=    -20.07863695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25564865    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23172034     iterations=     7 aa     -1.10358        0.545943        0.438304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85044409     iterations=    11 aa      1.66965         2.15769       -0.634178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85598239     iterations=    11 aa      1.43341       -0.820215         1.38535    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43493028     iterations=     6 aa     0.813075       -0.940131         1.73443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79379728     iterations=     9 aa    -0.947870         1.69424        -1.81453    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43493028     iterations=    19 aa    -0.730075       -0.830800       -0.826645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21306746     iterations=    15 aa    -0.415048         2.29468         1.20335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03448941     iterations=    14 aa    -0.854119       -0.123855        -1.35092    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.43493028     iterations=    23 aa      1.85445       -0.356096E-01     3.03593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21306746     iterations=    17 aa     -1.18058        0.108550        -1.41918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40597204     iterations=     9 aa    -0.196538         1.97684        -1.30166    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15661032     iterations=     9 aa     0.166563        0.244141        0.928084    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92643652     iterations=    15 aa      1.90235       -0.866095         1.18013    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.43493028     iterations=    15 aa     -1.38744         1.79949         1.07095    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25002493     iterations=    18 aa     0.879314        0.265752         1.35654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00699660     iterations=     5 aa    -0.170442        0.846975        0.977077    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.69430795     iterations=    10 aa     0.651737        0.683773        0.124120    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23253651     iterations=    14 aa     -1.51862         2.72366        0.212963    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43493028     iterations=    10 aa     0.489899E-01    -1.08512        0.553193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00699660     iterations=    11 aa      2.27624        -1.46513         1.15128    
guidesymopt> BEST orientation guidesym value     -21.69430795     for aa     0.6517368817        0.6837730676        0.1241202127     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.9482129     RMS=    0.5578144541E-02
guidesymcheck> mean and sd:         0.3403252275        0.5085253787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        3.4967159627        3.4967159627       -3.6361473685
guidesymcheck> mean and sd:         0.3209655695        0.4717442710 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3341199265        4.0502836520       -3.6551892112
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74459 E=    -120.255230631682     steps=   66 RMS= 0.78829E-02 Markov E=    -121.948212855880     t=     4399.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74460 E=    -121.998240636556     steps=   68 RMS= 0.79759E-02 Markov E=    -121.948212855880     t=     4399.7
guidesymopt> initial guidesym value for identity orientation=    -19.96775596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25109142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97896980     iterations=    21 aa    -0.694393       -0.443247       -0.575248    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24993243     iterations=     7 aa     0.634445         1.13756        -2.47276    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.24993243     iterations=     9 aa     0.529062         1.14161        -2.34671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08858272     iterations=    12 aa     0.470603         1.78762        0.726998    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.24993243     iterations=    11 aa     0.355451E-01     1.08480        -1.64457    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.82112018     iterations=     9 aa      1.05827       -0.623075        -2.30886    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.82112018     iterations=     7 aa      1.02335       -0.827709        -2.55884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42180834     iterations=    10 aa     -1.79071        -1.01271         1.44065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29268749     iterations=     8 aa      1.06873        0.651936         2.21258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29268749     iterations=     6 aa     -2.29677       -0.460877        0.962608    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.82112018     iterations=     8 aa     0.534324        0.784366        0.425951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99152041     iterations=     8 aa      2.38156        0.955987E-01   -0.826071    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.73744772     iterations=     9 aa     -1.20630        0.935858        -1.80076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42180834     iterations=    11 aa     0.953640       -0.982950       -0.438936    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97896980     iterations=    11 aa     0.966502E-01   -0.896521         1.51313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58631707     iterations=    16 aa      1.08822         1.78715       -0.324273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94801678     iterations=     9 aa    -0.613797        -1.34523       -0.354490    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71259596     iterations=     8 aa    -0.588994        0.577838E-02    0.791659    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94526271     iterations=    11 aa      1.30125        -1.24163       -0.917599    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71259596     iterations=    20 aa    -0.543761        0.183866        0.177051    
guidesymopt> BEST orientation guidesym value     -21.82112018     for aa      1.058272167       -0.6230750954        -2.308856952     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.9982406     RMS=    0.7975910417E-02
guidesymcheck> mean and sd:         0.3470038798        0.6144546180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        4.5423734447        4.5423734447       -3.4523207966
guidesymcheck> mean and sd:         0.3106198822        0.4753739614 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.4133307965        4.1118343175       -3.6416471247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74461 E=    -121.270268813575     steps=   71 RMS= 0.64462E-02 Markov E=    -121.998240636556     t=     4399.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74462 E=    -122.067658742060     steps=   58 RMS= 0.76852E-02 Markov E=    -121.998240636556     t=     4399.8
guidesymopt> initial guidesym value for identity orientation=    -19.81561955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25674072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81774644     iterations=     6 aa      1.86340       -0.219078        -1.27568    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29627862     iterations=    21 aa      2.53090       -0.126997        0.986620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80229101     iterations=     6 aa    -0.623021       -0.645588       -0.920937E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46824282     iterations=     7 aa      1.93810         1.10552       -0.953329    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.53750135     iterations=     9 aa     -2.20612       -0.475140       -0.595958    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19130851     iterations=    12 aa     -1.15895         1.79409       -0.179941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80229101     iterations=    11 aa      2.36087        0.236453       -0.780409    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53750135     iterations=    30 aa    -0.380011         1.11445         2.08647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81774644     iterations=    10 aa    -0.942174         1.87940         1.77602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88133214     iterations=    10 aa    -0.547158         1.30657        0.540226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82681461     iterations=    15 aa     -1.43627        0.126341        0.345928E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.53750135     iterations=    10 aa     0.453412        -2.38525         1.05698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39132741     iterations=     9 aa     -1.83990        0.333861E-01    0.730640    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46824282     iterations=    13 aa      1.28361         1.68078       -0.497380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81774644     iterations=     7 aa    -0.466531E-01    -1.57786         1.25663    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.76342641     iterations=     7 aa      1.44652       -0.384577         1.05744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94169722     iterations=    14 aa      1.90354        -1.80554        -1.56348    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94169722     iterations=     9 aa      2.14125        0.228501       -0.748612    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.55586892     iterations=     7 aa     0.774586        0.131040         2.69664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69622769     iterations=    20 aa     0.743715        -2.59300       -0.586264    
guidesymopt> BEST orientation guidesym value     -21.53750135     for aa     -2.206123652       -0.4751402410       -0.5959578946     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0676587     RMS=    0.7685242653E-02
guidesymcheck> mean and sd:         0.3847646780        0.6016096618 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        2.4659988650        2.4659988650       -3.7105484517
      28        3.6001761313        3.6001761313       -3.8346881078
guidesymcheck> suggest replacing atom       28 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74463 E=     -120.0300459466 steps=   68 RMS= 0.73482E-02                               t=     4399.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74464 E=     -120.3578485076 steps=   72 RMS= 0.66182E-02                               t=     4399.9
guidesymcheck> mean and sd:         0.3758747080        0.5871730207 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        2.3704565183        3.5759853742       -3.0201897012
      28        3.5090949631        7.1092710944       -3.7817694240
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74465 E=     -120.0770553909 steps=   84 RMS= 0.73853E-02                               t=     4399.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74466 E=     -122.4888649421 steps=   52 RMS= 0.52396E-02                               t=     4400.0
guidesymcheck> new minimum improves the energy from     -122.0676587     to     -122.4888649    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74467 E=    -119.604684902133     steps=   66 RMS= 0.69997E-02 Markov E=    -122.488864942142     t=     4400.0
guidesymopt> initial guidesym value for identity orientation=    -19.89550999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.71065102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16294895     iterations=    10 aa    -0.363058        0.798654       -0.118480    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46286630     iterations=    11 aa     0.295599        -1.07021        0.969812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95135482     iterations=    15 aa    -0.830829         1.34189        -1.40757    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95099612     iterations=     7 aa     -1.12909        0.932369         1.76024    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90597223     iterations=    14 aa     -1.80483       -0.749900        -1.97386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46286630     iterations=     7 aa      1.05774       -0.805539         2.10178    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11500686     iterations=     8 aa    -0.649992E-01   -0.111913         1.31656    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11500686     iterations=    13 aa    -0.123158       -0.971600E-03   -0.754269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85186090     iterations=     8 aa    -0.775805       -0.497025       -0.574464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16111744     iterations=    12 aa     -1.29494       -0.130733         1.42707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95099612     iterations=    11 aa     -1.07724        0.964488         1.69577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95135482     iterations=    15 aa      1.67257       -0.437141       -0.158226    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.71065102     iterations=    15 aa     0.466806        -2.39546         1.05064    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63298264     iterations=     6 aa      2.11669         1.92782        0.734174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46286630     iterations=    12 aa      2.61472       -0.907060        -1.62110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63298264     iterations=     7 aa      2.63810       -0.102359        0.304200    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79863261     iterations=     9 aa     -2.00188        0.255495        -2.23271    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46286630     iterations=     5 aa    -0.930737         1.99001        0.836999    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44204970     iterations=     9 aa     -1.32944         1.18988       -0.256817    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95099612     iterations=    10 aa     0.703782        -1.83177        0.703253    
guidesymopt> BEST orientation guidesym value     -21.71065102     for aa     0.4668063664        -2.395464110         1.050636177     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.4888649     RMS=    0.6999700345E-02
guidesymcheck> mean and sd:         0.3025014965        0.4002429157 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.5268375978        1.5268375978       -3.6931974777
      49        2.5066413824        2.5066413824       -3.7291596268
guidesymcheck> suggest replacing atom       49 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74468 E=     -119.9817611335 steps=   50 RMS= 0.52765E-02                               t=     4400.1
guidesymcheck> suggest replacing atom       60 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74469 E=     -122.4892541977 steps=   38 RMS= 0.59258E-02                               t=     4400.1
guidesymcheck> mean and sd:         0.3173727362        0.4927466602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        3.5876011226        4.1626649027       -3.8338156207
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74470 E=    -122.489248143176     steps=   80 RMS= 0.53810E-02 Markov E=    -122.488864942142     t=     4400.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74471 E=    -121.380454965759     steps=   54 RMS= 0.70801E-02 Markov E=    -122.489248143176     t=     4400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74472 E=    -121.380345982928     steps=   71 RMS= 0.63330E-02 Markov E=    -122.489248143176     t=     4400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74473 E=    -122.489279898733     steps=   48 RMS= 0.59171E-02 Markov E=    -122.489248143176     t=     4400.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74474 E=    -120.992696142425     steps=   80 RMS= 0.79795E-02 Markov E=    -122.489279898733     t=     4400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74475 E=    -121.883593145481     steps=   68 RMS= 0.71542E-02 Markov E=    -122.489279898733     t=     4400.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74476 E=    -121.831123796945     steps=   66 RMS= 0.54626E-02 Markov E=    -122.489279898733     t=     4400.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74477 E=    -119.875757273420     steps=  118 RMS= 0.66955E-02 Markov E=    -122.489279898733     t=     4400.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74478 E=    -122.489139783974     steps=   57 RMS= 0.56111E-02 Markov E=    -122.489279898733     t=     4400.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74479 E=    -122.489492333942     steps=  113 RMS= 0.54372E-02 Markov E=    -122.489139783974     t=     4400.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74480 E=    -121.920557240244     steps=   81 RMS= 0.67942E-02 Markov E=    -122.489492333942     t=     4400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74481 E=    -121.696831009810     steps=   65 RMS= 0.57338E-02 Markov E=    -122.489492333942     t=     4400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74482 E=    -122.095517363017     steps=   68 RMS= 0.57124E-02 Markov E=    -122.489492333942     t=     4400.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74483 E=    -121.850456820029     steps=   76 RMS= 0.69603E-02 Markov E=    -122.489492333942     t=     4400.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74484 E=    -121.617532359856     steps=   87 RMS= 0.55809E-02 Markov E=    -122.489492333942     t=     4400.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74485 E=    -122.451044246008     steps=   99 RMS= 0.58438E-02 Markov E=    -122.489492333942     t=     4400.8
guidesymopt> initial guidesym value for identity orientation=    -19.96179659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.05905154    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89157895     iterations=    10 aa     0.358171       -0.479613E-01    -1.46307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39496278     iterations=    16 aa    -0.297499       -0.874084         3.06521    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10126356     iterations=     8 aa      2.93799       -0.917407       -0.178914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46405170     iterations=    17 aa     0.938226       -0.313616        0.687546    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.05905154     iterations=    10 aa     0.880188E-02     1.04436         1.51404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24829304     iterations=    10 aa     -1.29063        -2.16620         2.01648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93534633     iterations=     8 aa      2.26054        -1.03740         1.72802    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98671032     iterations=    11 aa     0.348758        0.767664       -0.208494    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76872041     iterations=     9 aa      1.64165        -1.15849       -0.392571    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83132138     iterations=    10 aa     -1.74038       -0.692997        -2.14345    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12267516     iterations=    20 aa      2.22687       -0.304317        -1.00926    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46405170     iterations=     8 aa     -1.47614         1.60081       -0.147627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24829304     iterations=    18 aa      1.96479         1.82779        -2.10191    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12267516     iterations=    20 aa      2.21864       -0.712810        -1.18727    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97670190     iterations=     9 aa      1.69631       -0.216952        0.186242E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67561772     iterations=     9 aa     0.903326         1.29005       -0.896701    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.05905154     iterations=    17 aa     0.450924        0.841166        0.629290    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06028175     iterations=    12 aa      1.65591        -1.37915        0.513478E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46405170     iterations=    15 aa     -1.75990         1.27772        0.783233E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39496278     iterations=     7 aa      2.56328        0.513478        0.416031    
guidesymopt> BEST orientation guidesym value     -22.05905154     for aa     0.4509235262        0.8411663248        0.6292899735     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.4510442     RMS=    0.5843799815E-02
guidesymcheck> mean and sd:         0.2597173068        0.3066154869 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      45        1.2512061712        1.2512061712       -3.3941700791
      55        1.3475437609        1.3475437609       -3.8607575307
      49        1.3826087740        1.3826087740       -3.7589794242
guidesymcheck> suggest replacing atom       49 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74486 E=     -120.6186206284 steps=   59 RMS= 0.68486E-02                               t=     4400.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74487 E=     -120.8680676143 steps=   90 RMS= 0.56533E-02                               t=     4400.9
guidesymcheck> mean and sd:         0.2311355188        0.2459077920 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.0036683835        1.0596963785       -3.6562995672
      60        1.4017707123        1.6896302443       -3.5407785189
guidesymcheck> suggest replacing atom       60 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74488 E=     -120.9050362543 steps=   66 RMS= 0.75742E-02                               t=     4401.0
guidesymcheck> suggest replacing atom       15 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74489 E=     -120.2515041070 steps=   88 RMS= 0.63660E-02                               t=     4401.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74490 E=    -121.420649062055     steps=   94 RMS= 0.71612E-02 Markov E=    -122.451044246008     t=     4401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74491 E=    -120.235683987019     steps=  118 RMS= 0.72218E-02 Markov E=    -122.451044246008     t=     4401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74492 E=    -122.451098945241     steps=   50 RMS= 0.60858E-02 Markov E=    -122.451044246008     t=     4401.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74493 E=    -121.226058746253     steps=   72 RMS= 0.54205E-02 Markov E=    -122.451098945241     t=     4401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74494 E=    -122.450494627691     steps=   67 RMS= 0.78642E-02 Markov E=    -122.451098945241     t=     4401.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74495 E=    -121.498509604577     steps=  102 RMS= 0.66249E-02 Markov E=    -122.450494627691     t=     4401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74496 E=    -122.450439179064     steps=   60 RMS= 0.74029E-02 Markov E=    -122.450494627691     t=     4401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74497 E=    -122.451152346475     steps=   46 RMS= 0.60747E-02 Markov E=    -122.450439179064     t=     4401.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74498 E=    -120.498482006877     steps=   92 RMS= 0.70260E-02 Markov E=    -122.451152346475     t=     4401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74499 E=    -122.449970240793     steps=   45 RMS= 0.70117E-02 Markov E=    -122.451152346475     t=     4401.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74500 E=    -122.449965750764     steps=   85 RMS= 0.77624E-02 Markov E=    -122.449970240793     t=     4401.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74501 E=    -122.450239332972     steps=  134 RMS= 0.74502E-02 Markov E=    -122.449965750764     t=     4401.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74502 E=    -122.451087158858     steps=   50 RMS= 0.74830E-02 Markov E=    -122.450239332972     t=     4401.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74503 E=    -120.655726797465     steps=  106 RMS= 0.70589E-02 Markov E=    -122.451087158858     t=     4401.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74504 E=    -121.847762897705     steps=  100 RMS= 0.55283E-02 Markov E=    -122.451087158858     t=     4401.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74505 E=    -122.449602922326     steps=   65 RMS= 0.69488E-02 Markov E=    -122.451087158858     t=     4401.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74506 E=    -121.634185528555     steps=   60 RMS= 0.68574E-02 Markov E=    -122.451087158858     t=     4401.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74507 E=    -119.425788226103     steps=  103 RMS= 0.67777E-02 Markov E=    -122.451087158858     t=     4401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74508 E=    -122.450807735797     steps=   47 RMS= 0.75801E-02 Markov E=    -122.451087158858     t=     4401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74509 E=    -120.916353777569     steps=   65 RMS= 0.63301E-02 Markov E=    -122.450807735797     t=     4401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74510 E=    -120.832416248232     steps=   55 RMS= 0.67706E-02 Markov E=    -122.450807735797     t=     4401.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74511 E=    -122.450990774849     steps=   65 RMS= 0.54798E-02 Markov E=    -122.450807735797     t=     4402.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74512 E=    -121.817086566849     steps=   61 RMS= 0.78278E-02 Markov E=    -122.450990774849     t=     4402.0
guidesymopt> initial guidesym value for identity orientation=    -19.85849544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96078955    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92184281     iterations=    13 aa     0.299533        0.856891E-01   -0.526345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55289714     iterations=    11 aa    -0.185827       -0.552391        -1.04689    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.47607926     iterations=    12 aa      1.76124         2.21560       -0.735645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.58456304     iterations=     8 aa      2.26053       -0.399311        -2.06576    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.42585797     iterations=    17 aa     -2.28826       -0.322085        0.937997    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.66934255     iterations=    23 aa    -0.501814         1.12434         2.31813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96532418     iterations=    22 aa      2.41091       -0.133217        -1.37739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77505815     iterations=    11 aa     0.115971         3.02404         1.78601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29709388     iterations=     7 aa      2.43122       -0.707961        0.198446E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87231503     iterations=    14 aa    -0.261480         2.06004         2.00314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97304119     iterations=     8 aa      1.34347       -0.926284        -1.04363    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96078955     iterations=    18 aa      2.43436       -0.450001        0.764900    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96532418     iterations=    17 aa      1.63644         1.32095       -0.593797    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96532418     iterations=    10 aa      1.16405         1.69651       -0.239454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96532418     iterations=    14 aa      2.45187       -0.380410        -1.45999    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77485206     iterations=    11 aa     -1.33568        0.169468       -0.964246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95427884     iterations=    10 aa      2.75775        -1.41936       -0.182579    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95427884     iterations=    10 aa    -0.145961        0.666936E-01    -2.47079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98189162     iterations=     9 aa      1.30600       -0.366524        0.455901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62166430     iterations=     7 aa    -0.431752         1.19733        0.246460    
guidesymopt> BEST orientation guidesym value     -21.66934255     for aa    -0.5018136117         1.124339120         2.318125359     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8170866     RMS=    0.7827776092E-02
guidesymcheck> mean and sd:         0.3669168499        0.5860013018 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        4.1652068007        4.1652068007       -3.8889050003
guidesymcheck> mean and sd:         0.3261499367        0.5145013442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.7820069262        7.9472137269       -3.8889050003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74513 E=    -120.542373773697     steps=  105 RMS= 0.51103E-02 Markov E=    -121.817086566849     t=     4402.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74514 E=    -119.700057645135     steps=  102 RMS= 0.71704E-02 Markov E=    -121.817086566849     t=     4402.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74515 E=    -122.450671957366     steps=  127 RMS= 0.58033E-02 Markov E=    -121.817086566849     t=     4402.2
guidesymopt> initial guidesym value for identity orientation=    -20.01083619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.04795888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79434307     iterations=     8 aa      2.07877        0.125190        -1.82054    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71128009     iterations=     8 aa      2.19939         1.74616       -0.727618    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.04795888     iterations=    17 aa     -1.41917        -1.69545        0.158557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02509310     iterations=     8 aa    -0.380454         1.18684        0.992161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94907271     iterations=    20 aa     0.400755         1.62566       -0.593061    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.04795888     iterations=    13 aa     0.717054        -2.40073         1.14395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59333173     iterations=    15 aa      2.85019         1.38984        -1.54067    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31480758     iterations=    18 aa     0.371824        0.978787        -1.61505    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.04795888     iterations=    11 aa     -2.26821         1.16202        -1.20153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53219097     iterations=    21 aa      2.52200       -0.288322        0.162951    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16131612     iterations=     8 aa      1.99963        0.680071       -0.509706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59333173     iterations=     8 aa     0.724671E-01    -1.08069        -1.46852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11390299     iterations=     6 aa    -0.631441         1.06925       -0.563841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59333173     iterations=    10 aa      1.53703         2.21913        -1.42920    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31480758     iterations=    15 aa     -2.17059        -1.62789        -1.34222    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31480758     iterations=    19 aa     -1.19793       -0.370551         2.45598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02509310     iterations=    13 aa      1.31416        -1.70835         1.15046    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.04795888     iterations=     9 aa     0.448554        0.841115        0.646535    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.04795888     iterations=    10 aa    -0.183732         1.08563         1.84337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31480758     iterations=    19 aa     0.166854        0.982542        -1.26112    
guidesymopt> BEST orientation guidesym value     -22.04795888     for aa     0.7170537289        -2.400731162         1.143947192     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4506720     RMS=    0.5803286756E-02
guidesymcheck> mean and sd:         0.2846563175        0.4876558374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.6229683663        3.6229683663       -3.8487132494
guidesymcheck> mean and sd:         0.3188595099        0.5583376737 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        4.0172594299        7.6402277962       -3.8487132494
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74516 E=    -122.450537616090     steps=   57 RMS= 0.61633E-02 Markov E=    -122.450671957366     t=     4402.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74517 E=    -122.450441490492     steps=   53 RMS= 0.73403E-02 Markov E=    -122.450537616090     t=     4402.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74518 E=    -122.450419667666     steps=   50 RMS= 0.65550E-02 Markov E=    -122.450441490492     t=     4402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74519 E=    -122.450551398243     steps=   74 RMS= 0.69685E-02 Markov E=    -122.450419667666     t=     4402.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74520 E=    -122.450162390352     steps=   71 RMS= 0.74377E-02 Markov E=    -122.450551398243     t=     4402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74521 E=    -122.450325820431     steps=   57 RMS= 0.75437E-02 Markov E=    -122.450162390352     t=     4402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74522 E=    -121.516862531688     steps=   59 RMS= 0.66696E-02 Markov E=    -122.450325820431     t=     4402.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74523 E=    -122.450779367773     steps=   50 RMS= 0.64851E-02 Markov E=    -122.450325820431     t=     4402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74524 E=    -122.450569700443     steps=   57 RMS= 0.66391E-02 Markov E=    -122.450779367773     t=     4402.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74525 E=    -121.243755828546     steps=   94 RMS= 0.68173E-02 Markov E=    -122.450569700443     t=     4402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74526 E=    -122.450845206806     steps=   54 RMS= 0.54283E-02 Markov E=    -122.450569700443     t=     4402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74527 E=    -121.344464196458     steps=   66 RMS= 0.50695E-02 Markov E=    -122.450845206806     t=     4402.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74528 E=    -119.609191636900     steps=   82 RMS= 0.65855E-02 Markov E=    -122.450845206806     t=     4402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74529 E=    -120.016924212469     steps=  118 RMS= 0.51020E-02 Markov E=    -122.450845206806     t=     4402.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74530 E=    -121.795541290590     steps=   49 RMS= 0.78027E-02 Markov E=    -122.450845206806     t=     4402.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74531 E=    -121.647784794461     steps=   56 RMS= 0.63030E-02 Markov E=    -122.450845206806     t=     4402.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74532 E=    -122.460680863853     steps=   74 RMS= 0.75448E-02 Markov E=    -122.450845206806     t=     4402.9
guidesymopt> initial guidesym value for identity orientation=    -20.09895080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14262022    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35501978     iterations=    12 aa    -0.695706        0.194071       -0.370210E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08063551     iterations=    11 aa      1.50774        0.734569        0.693496    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74946148     iterations=    10 aa     0.213022        -1.03266        -1.16558    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.85709211     iterations=     8 aa     -1.05511        -1.97027        0.396751    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03750536     iterations=    15 aa    -0.885371        -1.24021        -1.37804    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.76468966     iterations=     7 aa      2.03768        0.171137        -1.73506    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52716204     iterations=    12 aa     0.501221         2.12974        0.664813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35501978     iterations=     8 aa      2.15381         1.38428        0.709563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26636213     iterations=     9 aa      1.43245         2.34414         1.61857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84087675     iterations=     9 aa     0.513200       -0.597642        -1.34519    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.85709211     iterations=    17 aa     0.724365        0.592392       -0.640426E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10508497     iterations=    14 aa    -0.696684         1.51495        0.428251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06807953     iterations=    10 aa     0.496449        0.103183        -1.29756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25692261     iterations=    10 aa     -1.10226        0.437035E-01    0.751541    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27639375     iterations=    12 aa    -0.195068E-01    0.998611        -1.35832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03750536     iterations=    11 aa    -0.292909         1.74223       -0.739065E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74946148     iterations=    17 aa     -1.95692        -1.85798         1.44999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11808591     iterations=    15 aa      1.60242         1.38855       -0.483156    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14262022     iterations=     7 aa    -0.832558E-01   -0.529386E-01    -1.11790    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01155831     iterations=     9 aa     0.766983        -2.01794        0.212390    
guidesymopt> BEST orientation guidesym value     -21.85709211     for aa     -1.055110228        -1.970270563        0.3967507295     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4606809     RMS=    0.7544756920E-02
guidesymcheck> mean and sd:         0.3030319736        0.4571890888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.2700648802        3.2700648802       -3.8553882714
guidesymcheck> mean and sd:         0.3458126230        0.5668042048 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        4.0646172167        7.3346820969       -3.8553882714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74533 E=    -122.450523628132     steps=   70 RMS= 0.72866E-02 Markov E=    -122.460680863853     t=     4403.0
guidesymopt> initial guidesym value for identity orientation=    -20.10189415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15959299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45108205     iterations=    14 aa     0.466684E-01    -1.16079         1.51308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10633477     iterations=    13 aa      1.51307       -0.620044E-01   -0.129947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26717340     iterations=     9 aa     0.360516        -2.31607        0.451036    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.94018992     iterations=    15 aa     0.839721        0.432722       -0.464359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02355982     iterations=     8 aa     -1.79681       -0.981740        -1.37768    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76222354     iterations=    11 aa     0.623528       -0.764590       -0.309896    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09436910     iterations=    16 aa     -1.54082        -1.70249         1.70025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26717340     iterations=     9 aa      1.49808        -1.99543        0.897269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07287639     iterations=     8 aa     -1.74149        -2.01683       -0.106117E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10633477     iterations=    26 aa     0.767175         1.61517         1.67743    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23469053     iterations=    12 aa    -0.498410        0.791775       -0.396330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15959299     iterations=    13 aa     -2.94287        -1.30502        0.106798    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.94018992     iterations=    14 aa     0.883142        -1.21277        -2.95639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87681988     iterations=     9 aa     -2.19382         1.05742       -0.264173    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12910723     iterations=     8 aa     -1.87773       -0.968774       -0.948474    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45108205     iterations=    18 aa     -1.18819        0.311158        -1.83546    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.94018992     iterations=    10 aa    -0.446977        -2.25807        0.702340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10633477     iterations=    17 aa    -0.709081         1.88749        -1.80676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23469053     iterations=     6 aa      1.62641        -1.50109        0.551645E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10633477     iterations=    17 aa     -1.06521        -1.47537         1.35096    
guidesymopt> BEST orientation guidesym value     -21.94018992     for aa     0.8397208405        0.4327222015       -0.4643588045     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4505236     RMS=    0.7286582756E-02
guidesymcheck> mean and sd:         0.3412553472        0.5653846850 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        4.0173978093        4.0173978093       -3.8495889633
guidesymcheck> mean and sd:         0.2984128701        0.4568115631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2201447763        7.2375425856       -3.8495889633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74534 E=    -122.450130336858     steps=   77 RMS= 0.62670E-02 Markov E=    -122.450523628132     t=     4403.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74535 E=    -120.354372054518     steps=  131 RMS= 0.54679E-02 Markov E=    -122.450130336858     t=     4403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74536 E=    -120.820402133612     steps=   85 RMS= 0.45456E-02 Markov E=    -122.450130336858     t=     4403.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74537 E=    -122.449457749769     steps=   56 RMS= 0.78338E-02 Markov E=    -122.450130336858     t=     4403.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74538 E=    -121.386054298390     steps=   53 RMS= 0.60885E-02 Markov E=    -122.449457749769     t=     4403.3
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74539 E=    -122.450936384355     steps=   89 RMS= 0.63568E-02 Markov E=    -122.449457749769     t=     4403.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74540 E=    -121.843486473707     steps=   62 RMS= 0.70745E-02 Markov E=    -122.450936384355     t=     4403.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74541 E=    -121.592765954958     steps=   51 RMS= 0.68467E-02 Markov E=    -122.450936384355     t=     4403.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74542 E=    -119.654355221076     steps=  111 RMS= 0.79846E-02 Markov E=    -122.450936384355     t=     4403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74543 E=    -121.478682050875     steps=   74 RMS= 0.64364E-02 Markov E=    -122.450936384355     t=     4403.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74544 E=    -120.933664367334     steps=  109 RMS= 0.72771E-02 Markov E=    -122.450936384355     t=     4403.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74545 E=    -122.488844398301     steps=   73 RMS= 0.60856E-02 Markov E=    -122.450936384355     t=     4403.6
guidesymopt> initial guidesym value for identity orientation=    -20.27993345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28888390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28888390     iterations=    12 aa     0.284573E-01    0.128148E-01   -0.235171    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.99444533     iterations=     9 aa    -0.442855        -2.24776        0.711690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60679400     iterations=    14 aa     -1.89210         1.98341         1.55166    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15315613     iterations=    13 aa      1.18046         1.17192         1.17013    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.99444533     iterations=     9 aa    -0.469087         1.12404         2.24808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60679400     iterations=    18 aa      2.00184        0.771791       -0.456647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60679400     iterations=    10 aa      1.82076         1.08955       -0.255323    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28888390     iterations=    11 aa    -0.970509        -2.96300        0.317745E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21748079     iterations=     8 aa    -0.264058        0.860829         1.06769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98502731     iterations=    11 aa     -1.39639         1.10723         1.13456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60679400     iterations=     9 aa     0.820512        -1.17724         2.50842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33496566     iterations=     8 aa    -0.934480        0.270040        0.952176    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36836198     iterations=    10 aa     0.801192        -2.48071       -0.862855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83565662     iterations=    16 aa     0.995207E-01    -1.06923        -1.39607    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.99444533     iterations=     7 aa    -0.772831E-01     1.08098         1.67822    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60679400     iterations=    18 aa     0.269461         2.20784        0.807170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98716961     iterations=     7 aa     0.490776        0.772141         2.20901    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60679400     iterations=    17 aa      1.14391        -2.88269        -1.63317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21748079     iterations=     6 aa     0.567255        0.672798       -0.801219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60679400     iterations=    13 aa      1.21859         1.73600        0.244781    
guidesymopt> BEST orientation guidesym value     -21.99444533     for aa    -0.4690865235         1.124042055         2.248080275     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4888444     RMS=    0.6085640934E-02
guidesymcheck> mean and sd:         0.3293497527        0.5521801916 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.9724762619        3.9724762619       -3.8509642754
guidesymcheck> mean and sd:         0.2919934436        0.4675948600 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.3744339603        7.3469102221       -3.8509642754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74546 E=    -122.489194783573     steps=   95 RMS= 0.49776E-02 Markov E=    -122.488844398301     t=     4403.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74547 E=    -120.830711689002     steps=  106 RMS= 0.67368E-02 Markov E=    -122.489194783573     t=     4403.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74548 E=    -122.489276722034     steps=   64 RMS= 0.75639E-02 Markov E=    -122.489194783573     t=     4403.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74549 E=    -122.488448470630     steps=   61 RMS= 0.78314E-02 Markov E=    -122.489276722034     t=     4403.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74550 E=    -121.428416574843     steps=   81 RMS= 0.52523E-02 Markov E=    -122.488448470630     t=     4403.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74551 E=    -122.489446300700     steps=   78 RMS= 0.53694E-02 Markov E=    -122.488448470630     t=     4404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74552 E=    -121.551290143487     steps=   70 RMS= 0.75132E-02 Markov E=    -122.489446300700     t=     4404.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74553 E=    -122.489195047259     steps=   90 RMS= 0.45329E-02 Markov E=    -122.489446300700     t=     4404.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74554 E=    -120.286139365505     steps=   90 RMS= 0.67953E-02 Markov E=    -122.489195047259     t=     4404.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74555 E=    -120.725353693203     steps=   89 RMS= 0.77124E-02 Markov E=    -122.489195047259     t=     4404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74556 E=    -121.905731022672     steps=   74 RMS= 0.40713E-02 Markov E=    -122.489195047259     t=     4404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74557 E=    -122.488902802880     steps=   67 RMS= 0.69994E-02 Markov E=    -122.489195047259     t=     4404.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74558 E=    -122.488878298166     steps=   71 RMS= 0.59448E-02 Markov E=    -122.488902802880     t=     4404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74559 E=    -121.260108702135     steps=   98 RMS= 0.74360E-02 Markov E=    -122.488878298166     t=     4404.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74560 E=    -121.598761158318     steps=   70 RMS= 0.77595E-02 Markov E=    -122.488878298166     t=     4404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74561 E=    -121.081732835492     steps=   65 RMS= 0.76801E-02 Markov E=    -122.488878298166     t=     4404.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74562 E=    -119.066029754800     steps=   83 RMS= 0.64611E-02 Markov E=    -122.488878298166     t=     4404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74563 E=    -122.489242524856     steps=   69 RMS= 0.57398E-02 Markov E=    -122.488878298166     t=     4404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74564 E=    -122.488739043766     steps=   57 RMS= 0.61599E-02 Markov E=    -122.489242524856     t=     4404.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74565 E=    -120.488173647224     steps=   55 RMS= 0.67157E-02 Markov E=    -122.488739043766     t=     4404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74566 E=    -122.488992960579     steps=   51 RMS= 0.62795E-02 Markov E=    -122.488739043766     t=     4404.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74567 E=    -120.882186452104     steps=  155 RMS= 0.77297E-02 Markov E=    -122.488992960579     t=     4404.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74568 E=    -122.488475862922     steps=   67 RMS= 0.67099E-02 Markov E=    -122.488992960579     t=     4404.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74569 E=    -122.489219986395     steps=   80 RMS= 0.74935E-02 Markov E=    -122.488475862922     t=     4404.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74570 E=    -122.489238726192     steps=   67 RMS= 0.59320E-02 Markov E=    -122.489219986395     t=     4404.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74571 E=    -119.797089592003     steps=  110 RMS= 0.70950E-02 Markov E=    -122.489238726192     t=     4404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74572 E=    -121.130240962684     steps=   56 RMS= 0.41177E-02 Markov E=    -122.489238726192     t=     4404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74573 E=    -122.192006201882     steps=   59 RMS= 0.79632E-02 Markov E=    -122.489238726192     t=     4404.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74574 E=    -121.144434844461     steps=  107 RMS= 0.66624E-02 Markov E=    -122.489238726192     t=     4405.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74575 E=    -121.541389602648     steps=   66 RMS= 0.73203E-02 Markov E=    -122.489238726192     t=     4405.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74576 E=    -120.955768736828     steps=   77 RMS= 0.63577E-02 Markov E=    -122.489238726192     t=     4405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74577 E=    -121.875556081344     steps=   64 RMS= 0.77811E-02 Markov E=    -122.489238726192     t=     4405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74578 E=    -122.488876929273     steps=   50 RMS= 0.62520E-02 Markov E=    -122.489238726192     t=     4405.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74579 E=    -122.489444775034     steps=   78 RMS= 0.51133E-02 Markov E=    -122.488876929273     t=     4405.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74580 E=    -121.372084173878     steps=  142 RMS= 0.66910E-02 Markov E=    -122.489444775034     t=     4405.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74581 E=    -122.488328461960     steps=   73 RMS= 0.66265E-02 Markov E=    -122.489444775034     t=     4405.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74582 E=    -120.353645778524     steps=  107 RMS= 0.52191E-02 Markov E=    -122.488328461960     t=     4405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74583 E=    -122.489095401292     steps=   76 RMS= 0.65552E-02 Markov E=    -122.488328461960     t=     4405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74584 E=    -122.488993390444     steps=   53 RMS= 0.69647E-02 Markov E=    -122.489095401292     t=     4405.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74585 E=    -119.603194246879     steps=   79 RMS= 0.60965E-02 Markov E=    -122.488993390444     t=     4405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74586 E=    -121.222886755470     steps=  125 RMS= 0.72417E-02 Markov E=    -122.488993390444     t=     4405.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74587 E=    -122.489684092000     steps=   79 RMS= 0.28788E-02 Markov E=    -122.488993390444     t=     4405.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74588 E=    -121.078619890028     steps=  112 RMS= 0.67864E-02 Markov E=    -122.489684092000     t=     4405.6
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74589 E=    -121.022245414891     steps=   76 RMS= 0.65792E-02 Markov E=    -122.489684092000     t=     4405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74590 E=    -120.344615295790     steps=   79 RMS= 0.67892E-02 Markov E=    -122.489684092000     t=     4405.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74591 E=    -121.841842094611     steps=   68 RMS= 0.73555E-02 Markov E=    -122.489684092000     t=     4405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74592 E=    -122.489530770513     steps=   79 RMS= 0.79578E-02 Markov E=    -122.489684092000     t=     4405.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74593 E=    -122.489263778029     steps=   63 RMS= 0.44802E-02 Markov E=    -122.489530770513     t=     4405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74594 E=    -122.488901331931     steps=   69 RMS= 0.56489E-02 Markov E=    -122.489263778029     t=     4405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74595 E=    -119.731622003314     steps=   65 RMS= 0.59263E-02 Markov E=    -122.488901331931     t=     4405.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74596 E=    -122.270857729844     steps=  142 RMS= 0.74630E-02 Markov E=    -122.488901331931     t=     4406.0
guidesymopt> initial guidesym value for identity orientation=    -20.11859223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45099936    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.09886890     iterations=    14 aa    -0.987843        -1.99335        0.441005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45099936     iterations=    12 aa    -0.984949        0.320405         1.32946    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10133663     iterations=    19 aa     0.960102        -1.69538       -0.463015    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78646608     iterations=    12 aa      1.08501        0.531184         2.09439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89918475     iterations=    11 aa      1.85525        0.550491        -1.52463    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89918475     iterations=     9 aa     -1.03170         1.50965         1.22228    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25322359     iterations=    10 aa     -1.41927         1.13608       -0.207708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10133663     iterations=    14 aa     -1.21840        0.318097        0.788660    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.72395673     iterations=     6 aa      1.37005        -2.45157        -1.00050    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06462946     iterations=    11 aa     0.259489        0.139249        0.161180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25322359     iterations=    11 aa     -1.89866       -0.254573        0.921782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38695113     iterations=    13 aa     0.381250         2.15430        0.802992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10133663     iterations=    23 aa      1.21175         2.59198         1.92850    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20065003     iterations=    22 aa     -2.15684         1.26887         1.44632    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78646608     iterations=    12 aa      1.06419        0.695561         2.30606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78646608     iterations=    11 aa     0.252519E-01     2.34852       -0.955197    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38695113     iterations=    15 aa     -1.09632       -0.185625       -0.993730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88660013     iterations=    10 aa     0.383769        0.216837         2.43555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89918475     iterations=     9 aa     0.292405        -1.48232        0.685821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95199866     iterations=    13 aa    -0.229673E-01     1.63674       -0.197167    
guidesymopt> BEST orientation guidesym value     -22.09886890     for aa    -0.9878428505        -1.993350972        0.4410054839     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.2708577     RMS=    0.7462986396E-02
guidesymcheck> mean and sd:         0.2915120489        0.5089420780 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.7563046192        3.7563046192       -3.8643925863
guidesymcheck> mean and sd:         0.3049675239        0.5185439708 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.7294903561        7.4857949754       -3.8643925863
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74597 E=    -122.488384200652     steps=   59 RMS= 0.71902E-02 Markov E=    -122.270857729844     t=     4406.1
guidesymopt> initial guidesym value for identity orientation=    -20.15489815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40404856    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76759966     iterations=    10 aa     -2.28617         1.42124        0.534047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02787074     iterations=     8 aa     -2.71520         1.09169       -0.381155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25419198     iterations=    12 aa      1.12828        -1.92408       -0.277207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02787074     iterations=     7 aa    -0.183304        -2.92568        0.388013    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.40404856     iterations=    15 aa      1.30736        -1.75104        0.133449    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25419198     iterations=    12 aa     0.813217        -2.10289       -0.451532    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.10049133     iterations=    26 aa     -1.08105         2.94856        -1.49533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75043940     iterations=    12 aa     0.360881         2.38409        -1.09169    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09768281     iterations=    13 aa      1.24257       -0.340066        -2.80758    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47698269     iterations=     8 aa      2.23619        -1.17084       -0.121494    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.10049133     iterations=    13 aa      1.06495       -0.550474        -2.18648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07746586     iterations=     9 aa     0.347064        -1.84224        0.405253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87917309     iterations=    10 aa     -1.19615       -0.318749       -0.322725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75043940     iterations=    11 aa     -1.38295         1.67604       -0.207977    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.10049133     iterations=    11 aa      1.03971       -0.472016E-01    -1.41986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02787074     iterations=    23 aa      1.85977        -2.51535        0.504900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75043940     iterations=    10 aa     0.737269       -0.639715       -0.276465E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99833521     iterations=    14 aa     -1.06522        -1.30734         1.55911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75043940     iterations=    13 aa     0.204860         2.37151        -1.03324    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02787074     iterations=    12 aa     0.124798        0.321283         1.28517    
guidesymopt> BEST orientation guidesym value     -22.10049133     for aa      1.039707034       -0.4720160294E-01    -1.419861717     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4883842     RMS=    0.7190235117E-02
guidesymcheck> mean and sd:         0.3073867176        0.5478250884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        3.9918366289        3.9918366289       -3.8499614838
guidesymcheck> mean and sd:         0.2787209675        0.4883371769 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.6188061997        7.6106428286       -3.8499614838
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74598 E=    -121.666531366157     steps=   72 RMS= 0.61562E-02 Markov E=    -122.488384200652     t=     4406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74599 E=    -120.611903975174     steps=  104 RMS= 0.75566E-02 Markov E=    -122.488384200652     t=     4406.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74600 E=    -121.424719340402     steps=   94 RMS= 0.75682E-02 Markov E=    -122.488384200652     t=     4406.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74601 E=    -122.489130209850     steps=   63 RMS= 0.63439E-02 Markov E=    -122.488384200652     t=     4406.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74602 E=    -121.840653108702     steps=   68 RMS= 0.58388E-02 Markov E=    -122.489130209850     t=     4406.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74603 E=    -122.488413208509     steps=   55 RMS= 0.66124E-02 Markov E=    -122.489130209850     t=     4406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74604 E=    -121.321258868631     steps=  117 RMS= 0.67179E-02 Markov E=    -122.488413208509     t=     4406.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74605 E=    -122.488908033167     steps=   49 RMS= 0.56344E-02 Markov E=    -122.488413208509     t=     4406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74606 E=    -121.504662137610     steps=   76 RMS= 0.51057E-02 Markov E=    -122.488908033167     t=     4406.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74607 E=    -121.465009239478     steps=   69 RMS= 0.75811E-02 Markov E=    -122.488908033167     t=     4406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74608 E=    -122.191794529134     steps=   81 RMS= 0.78520E-02 Markov E=    -122.488908033167     t=     4406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74609 E=    -122.489098287050     steps=   52 RMS= 0.70589E-02 Markov E=    -122.488908033167     t=     4406.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74610 E=    -122.488696095708     steps=   57 RMS= 0.73955E-02 Markov E=    -122.489098287050     t=     4406.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74611 E=    -120.534716444372     steps=  120 RMS= 0.79949E-02 Markov E=    -122.488696095708     t=     4406.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74612 E=    -119.038640689829     steps=  101 RMS= 0.75503E-02 Markov E=    -122.488696095708     t=     4406.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74613 E=    -122.488955847553     steps=   69 RMS= 0.55343E-02 Markov E=    -122.488696095708     t=     4406.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74614 E=    -121.485245230073     steps=   66 RMS= 0.70144E-02 Markov E=    -122.488955847553     t=     4406.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74615 E=    -121.606646127697     steps=   73 RMS= 0.43531E-02 Markov E=    -122.488955847553     t=     4406.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74616 E=    -122.488951936548     steps=   58 RMS= 0.67236E-02 Markov E=    -122.488955847553     t=     4407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74617 E=    -119.963561009104     steps=  106 RMS= 0.79505E-02 Markov E=    -122.488951936548     t=     4407.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74618 E=    -121.040126688556     steps=  126 RMS= 0.51433E-02 Markov E=    -122.488951936548     t=     4407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74619 E=    -122.488794484984     steps=   75 RMS= 0.66415E-02 Markov E=    -122.488951936548     t=     4407.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74620 E=    -120.820456610817     steps=   96 RMS= 0.61912E-02 Markov E=    -122.488794484984     t=     4407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74621 E=    -120.868766123059     steps=   78 RMS= 0.74401E-02 Markov E=    -122.488794484984     t=     4407.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74622 E=    -121.754861494344     steps=   76 RMS= 0.75537E-02 Markov E=    -122.488794484984     t=     4407.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74623 E=    -121.443298375166     steps=   85 RMS= 0.69009E-02 Markov E=    -122.488794484984     t=     4407.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74624 E=    -122.489656874222     steps=   83 RMS= 0.35145E-02 Markov E=    -122.488794484984     t=     4407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74625 E=    -121.843312184331     steps=   69 RMS= 0.45594E-02 Markov E=    -122.489656874222     t=     4407.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74626 E=    -118.996664633055     steps=  123 RMS= 0.79015E-02 Markov E=    -122.489656874222     t=     4407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74627 E=    -120.115335862426     steps=   64 RMS= 0.62529E-02 Markov E=    -122.489656874222     t=     4407.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74628 E=    -122.487829410206     steps=   49 RMS= 0.78714E-02 Markov E=    -122.489656874222     t=     4407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74629 E=    -122.489613828234     steps=   86 RMS= 0.30080E-02 Markov E=    -122.487829410206     t=     4407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74630 E=    -122.488631276829     steps=   52 RMS= 0.77648E-02 Markov E=    -122.489613828234     t=     4407.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74631 E=    -122.488925848575     steps=   63 RMS= 0.71816E-02 Markov E=    -122.488631276829     t=     4407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74632 E=    -121.289396501711     steps=   63 RMS= 0.66536E-02 Markov E=    -122.488925848575     t=     4407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74633 E=    -120.502466003922     steps=   68 RMS= 0.67689E-02 Markov E=    -122.488925848575     t=     4407.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74634 E=    -121.552442807800     steps=   66 RMS= 0.61771E-02 Markov E=    -122.488925848575     t=     4407.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74635 E=    -120.558277650367     steps=   66 RMS= 0.75375E-02 Markov E=    -122.488925848575     t=     4407.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74636 E=    -122.488340901991     steps=   65 RMS= 0.79184E-02 Markov E=    -122.488925848575     t=     4407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74637 E=    -122.489337999304     steps=   68 RMS= 0.55329E-02 Markov E=    -122.488340901991     t=     4407.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74638 E=    -122.488419604085     steps=   67 RMS= 0.79145E-02 Markov E=    -122.489337999304     t=     4407.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74639 E=    -122.489056396149     steps=   86 RMS= 0.54058E-02 Markov E=    -122.488419604085     t=     4408.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74640 E=    -121.776821251789     steps=  100 RMS= 0.77142E-02 Markov E=    -122.489056396149     t=     4408.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74641 E=    -121.550595316236     steps=   99 RMS= 0.62183E-02 Markov E=    -122.489056396149     t=     4408.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74642 E=    -120.456346534362     steps=   88 RMS= 0.76414E-02 Markov E=    -122.489056396149     t=     4408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74643 E=    -122.488357822752     steps=   59 RMS= 0.72004E-02 Markov E=    -122.489056396149     t=     4408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74644 E=    -122.489273613916     steps=   66 RMS= 0.45037E-02 Markov E=    -122.488357822752     t=     4408.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74645 E=    -121.784357520444     steps=  151 RMS= 0.74439E-02 Markov E=    -122.489273613916     t=     4408.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74646 E=    -122.488480389065     steps=   62 RMS= 0.68670E-02 Markov E=    -122.489273613916     t=     4408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74647 E=    -121.141222622333     steps=   61 RMS= 0.62537E-02 Markov E=    -122.488480389065     t=     4408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74648 E=    -122.489319947672     steps=   59 RMS= 0.65024E-02 Markov E=    -122.488480389065     t=     4408.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74649 E=    -120.307323774760     steps=   75 RMS= 0.65662E-02 Markov E=    -122.489319947672     t=     4408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74650 E=    -122.489163798873     steps=   48 RMS= 0.61745E-02 Markov E=    -122.489319947672     t=     4408.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74651 E=    -120.512549656471     steps=  145 RMS= 0.71985E-02 Markov E=    -122.489163798873     t=     4408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74652 E=    -121.662979386714     steps=  102 RMS= 0.66569E-02 Markov E=    -122.489163798873     t=     4408.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74653 E=    -120.532318179724     steps=   77 RMS= 0.74730E-02 Markov E=    -122.489163798873     t=     4408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74654 E=    -122.488631587979     steps=   86 RMS= 0.63150E-02 Markov E=    -122.489163798873     t=     4408.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74655 E=    -122.488561437279     steps=   74 RMS= 0.66344E-02 Markov E=    -122.488631587979     t=     4408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74656 E=    -121.789395355076     steps=   77 RMS= 0.44330E-02 Markov E=    -122.488561437279     t=     4408.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74657 E=    -122.489362191779     steps=   73 RMS= 0.49788E-02 Markov E=    -122.488561437279     t=     4408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74658 E=    -121.229725418204     steps=   84 RMS= 0.72104E-02 Markov E=    -122.489362191779     t=     4408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74659 E=    -122.488272918208     steps=   52 RMS= 0.70172E-02 Markov E=    -122.489362191779     t=     4408.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74660 E=    -122.192596917753     steps=   57 RMS= 0.41670E-02 Markov E=    -122.488272918208     t=     4409.0
guidesymopt> initial guidesym value for identity orientation=    -20.11061189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.10767885    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.10767885     iterations=     9 aa     -2.07866         1.66214        -1.33745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03479955     iterations=    10 aa      1.03585        0.650038        -2.20459    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.10767885     iterations=    19 aa     -1.07497        -1.94783        0.389761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13101357     iterations=    11 aa     0.117815E-01    0.455392E-01    0.437901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27926828     iterations=     9 aa     0.621954         1.90785         1.55674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98569282     iterations=    12 aa      1.20987       -0.983688         2.02253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77621708     iterations=    13 aa    -0.984336        0.193888         1.10870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32592516     iterations=     8 aa    -0.205641         1.18756        0.752701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32592516     iterations=    10 aa     -1.15462        -1.63204       -0.467108    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.10767885     iterations=    21 aa     0.689481        -1.60329        -3.25382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32592516     iterations=     7 aa     0.550870        -1.95896        0.683446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00666649     iterations=     8 aa      1.81123        -1.99021        0.302288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62927060     iterations=    18 aa     -1.11876        0.494207        -2.15778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71115228     iterations=    12 aa     -2.30376       -0.273670        0.697887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04704170     iterations=    21 aa     0.170709         3.34779        0.212550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47874948     iterations=     8 aa    -0.723408E-01     2.67734        0.469051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12610561     iterations=     9 aa      1.12326         1.09944        -1.35592    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77621708     iterations=     9 aa     0.327552         1.08985        -1.94305    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62927060     iterations=    10 aa      2.04655        0.825336       -0.448468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13101357     iterations=    14 aa     -3.10156       -0.298433       -0.612919E-01
guidesymopt> BEST orientation guidesym value     -22.10767885     for aa     0.6894808782        -1.603289015        -3.253822107     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1925969     RMS=    0.4166986647E-02
guidesymcheck> mean and sd:         0.2700192923        0.3215033343 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7001275369        1.7001275369       -3.8139127248
guidesymcheck> mean and sd:         0.2768215666        0.3251534370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6856117240        3.3857392609       -3.8139127248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74661 E=    -121.288205855726     steps=   77 RMS= 0.72388E-02 Markov E=    -122.192596917753     t=     4409.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74662 E=    -120.295330853614     steps=  104 RMS= 0.73450E-02 Markov E=    -122.192596917753     t=     4409.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74663 E=    -121.206348864667     steps=   80 RMS= 0.72804E-02 Markov E=    -122.192596917753     t=     4409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74664 E=    -121.061874994653     steps=  138 RMS= 0.64336E-02 Markov E=    -122.192596917753     t=     4409.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74665 E=    -121.184362584551     steps=   82 RMS= 0.74336E-02 Markov E=    -122.192596917753     t=     4409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74666 E=    -122.192323658050     steps=   73 RMS= 0.73552E-02 Markov E=    -122.192596917753     t=     4409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74667 E=    -122.192344765424     steps=   51 RMS= 0.50457E-02 Markov E=    -122.192323658050     t=     4409.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74668 E=    -120.366051260182     steps=  109 RMS= 0.72452E-02 Markov E=    -122.192344765424     t=     4409.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74669 E=    -121.862891383915     steps=  121 RMS= 0.69263E-02 Markov E=    -122.192344765424     t=     4409.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74670 E=    -119.027451413011     steps=   89 RMS= 0.77221E-02 Markov E=    -122.192344765424     t=     4409.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74671 E=    -121.055616929284     steps=   81 RMS= 0.77673E-02 Markov E=    -122.192344765424     t=     4409.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74672 E=    -120.995578732346     steps=  113 RMS= 0.56476E-02 Markov E=    -122.192344765424     t=     4409.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74673 E=    -122.192288038720     steps=   97 RMS= 0.53326E-02 Markov E=    -122.192344765424     t=     4409.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74674 E=    -121.214677207298     steps=   71 RMS= 0.54406E-02 Markov E=    -122.192288038720     t=     4409.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74675 E=    -119.189121081069     steps=  220 RMS= 0.63928E-02 Markov E=    -122.192288038720     t=     4409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74676 E=    -119.676088936345     steps=   80 RMS= 0.64446E-02 Markov E=    -122.192288038720     t=     4409.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74677 E=    -121.377674397748     steps=   63 RMS= 0.36294E-02 Markov E=    -122.192288038720     t=     4410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74678 E=    -120.596125772774     steps=   87 RMS= 0.62727E-02 Markov E=    -122.192288038720     t=     4410.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74679 E=    -120.828131292287     steps=   89 RMS= 0.75959E-02 Markov E=    -122.192288038720     t=     4410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74680 E=    -121.583074721475     steps=   48 RMS= 0.67889E-02 Markov E=    -122.192288038720     t=     4410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74681 E=    -121.246278147475     steps=   59 RMS= 0.46857E-02 Markov E=    -122.192288038720     t=     4410.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74682 E=    -120.875806711020     steps=  105 RMS= 0.67013E-02 Markov E=    -122.192288038720     t=     4410.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74683 E=    -122.488843763904     steps=   65 RMS= 0.68540E-02 Markov E=    -122.192288038720     t=     4410.2
guidesymopt> initial guidesym value for identity orientation=    -20.27162522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26965884    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16913967     iterations=    12 aa     0.439822E-01    0.441417         1.04164    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47458170     iterations=    10 aa    -0.681749        -1.17167         2.66503    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16913967     iterations=    16 aa     -2.47391         1.82539       -0.660816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47458170     iterations=    10 aa      1.32448         2.41605         1.39395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14954156     iterations=     9 aa    -0.368396E-01     1.45075       -0.656457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16913967     iterations=     8 aa     0.535827       -0.359332        -2.99940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57873058     iterations=    14 aa     -1.85949         1.19848        0.219645E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17247385     iterations=    17 aa      1.64798       -0.327274       -0.450680    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.26965884     iterations=    16 aa    -0.569165        -2.19884        0.664588    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.26965884     iterations=    20 aa    -0.571867        -2.19777        0.663258    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47304370     iterations=     9 aa      1.19200       -0.622525         2.98590    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43610589     iterations=    10 aa    -0.464091         1.27728         1.42838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57873058     iterations=    12 aa     -1.93737         1.07135        0.966416E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.26965884     iterations=    37 aa      3.56306       -0.251168         1.30361    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.26965884     iterations=    22 aa     -1.43182        -1.66136        0.163147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97678434     iterations=    18 aa     0.495388        -2.00368        -1.41561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81144652     iterations=    25 aa      1.20575        -1.84699       -0.189921    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47304370     iterations=    10 aa      2.56491       -0.255679        -1.04004    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.26965884     iterations=    22 aa     0.474223        0.847433        0.637532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81144652     iterations=    12 aa      2.37011        0.867399         1.18557    
guidesymopt> BEST orientation guidesym value     -22.26965884     for aa     0.4742230466        0.8474331630        0.6375318074     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4888438     RMS=    0.6853955602E-02
guidesymcheck> mean and sd:         0.2529823627        0.2735717297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.1181398452        1.1181398452       -3.4255450414
guidesymcheck> mean and sd:         0.2378103339        0.2438540270 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.1002566305        1.1179398147       -3.8864466781
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74684 E=    -121.340785970516     steps=   62 RMS= 0.71167E-02 Markov E=    -122.488843763904     t=     4410.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74685 E=    -120.399787040161     steps=   88 RMS= 0.66168E-02 Markov E=    -122.488843763904     t=     4410.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74686 E=    -120.557805943506     steps=  156 RMS= 0.77324E-02 Markov E=    -122.488843763904     t=     4410.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74687 E=    -122.095318486380     steps=   70 RMS= 0.69316E-02 Markov E=    -122.488843763904     t=     4410.5
guidesymopt> initial guidesym value for identity orientation=    -20.30444379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33836843    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33836843     iterations=     7 aa     0.327841        -3.07198        0.444017E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63079880     iterations=    16 aa      1.44835         2.16006        -1.35329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23465401     iterations=     9 aa     0.135538         1.73795        -2.15725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22175272     iterations=     8 aa      1.19732         1.24445        0.638347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38147500     iterations=    14 aa      2.06728        -2.26315        0.623385    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41679937     iterations=     7 aa     0.892262        -1.61655        0.756193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41679937     iterations=     9 aa    -0.175297         1.35363        0.261185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45703086     iterations=    17 aa    -0.464364       -0.174796        -1.05437    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41679937     iterations=     8 aa     -1.39192        0.810841         1.74703    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48091712     iterations=    13 aa      1.53314        -1.59948        0.591565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45703086     iterations=    13 aa    -0.422600       -0.237418       -0.756873    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63079880     iterations=    28 aa      2.91690         1.14147        -1.55081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.15399633     iterations=    18 aa      1.61658        -2.18911         1.38978    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19391348     iterations=    10 aa     -1.52995         1.45632         1.43689    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45703086     iterations=    10 aa    -0.828412         2.69672        0.561266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45569512     iterations=    11 aa      2.09516        -1.53480         1.15728    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41679937     iterations=    14 aa      2.42779       -0.969510E-01     1.96499    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.15399633     iterations=    12 aa     -2.34555        0.524284        -1.00304    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19391348     iterations=     9 aa      2.38618       -0.559176        -1.89127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49518690     iterations=    14 aa    -0.656561        0.701194       -0.780431    
guidesymopt> BEST orientation guidesym value     -22.15399633     for aa     -2.345553060        0.5242835739        -1.003036081     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0953185     RMS=    0.6931598324E-02
guidesymcheck> mean and sd:         0.3091125944        0.4738338784 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.7960317894        1.7960317894       -3.7811727248
      28        3.0882488119        3.0882488119       -3.7011764499
guidesymcheck> suggest replacing atom       28 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74688 E=     -120.5816914343 steps=   72 RMS= 0.52248E-02                               t=     4410.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74689 E=     -120.2396364687 steps=   83 RMS= 0.61127E-02                               t=     4410.6
guidesymcheck> mean and sd:         0.3292776738        0.5031365098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        3.2480199270        6.3362687389       -3.1602109916
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74690 E=    -120.152555718473     steps=  118 RMS= 0.72347E-02 Markov E=    -122.095318486380     t=     4410.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74691 E=    -121.260347514227     steps=   54 RMS= 0.63889E-02 Markov E=    -122.095318486380     t=     4410.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74692 E=    -122.488386868106     steps=   83 RMS= 0.77037E-02 Markov E=    -122.095318486380     t=     4410.8
guidesymopt> initial guidesym value for identity orientation=    -20.24364764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26818363    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97631372     iterations=    11 aa     -1.78436        0.392431        -2.41509    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.26818363     iterations=    13 aa     -2.23013       -0.358104       -0.615029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18022401     iterations=     8 aa      1.46991       -0.564490       -0.584481    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30861343     iterations=    20 aa      2.02126        0.174104       -0.211874    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29316897     iterations=     6 aa    -0.695096E-01    0.276479E-01     2.93444    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68408407     iterations=     8 aa      1.09868       -0.442298E-01     1.41587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29316897     iterations=     6 aa     0.261823E-02    0.510636E-01    0.448316    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.26818363     iterations=    11 aa    -0.154999         1.10650         1.81553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55836558     iterations=    12 aa     -1.11585         1.96807       -0.507936    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82054148     iterations=    15 aa     0.348536        -2.25024       -0.649749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75251112     iterations=    11 aa      2.18591        -1.42815        -1.33311    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07193072     iterations=     9 aa    -0.670724        0.506691E-01     2.38901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75251112     iterations=    17 aa    -0.993091       -0.206009        -1.02787    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16776896     iterations=    11 aa     0.513697       -0.666577E-01    -2.13366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30861343     iterations=    10 aa    -0.749997       -0.925319         1.12973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07193072     iterations=    16 aa    -0.969390E-02    0.523764       -0.484367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07193072     iterations=     8 aa    -0.718800       -0.489782E-01     2.66271    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.26818363     iterations=    10 aa    -0.899866        -2.04316        0.492060    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.26818363     iterations=    11 aa     0.169738        -2.38215        0.986161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75251112     iterations=    16 aa    -0.546285       -0.804065        0.385867    
guidesymopt> BEST orientation guidesym value     -22.26818363     for aa    -0.1549986008         1.106502454         1.815525033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.4883869     RMS=    0.7703700526E-02
guidesymcheck> mean and sd:         0.2540192338        0.2769643001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.1665423938        1.1665423938       -3.4258586272
guidesymcheck> mean and sd:         0.2362980492        0.2410042290 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        0.9654461117        1.0516209281       -3.5625511052
      64        1.0634236868        1.0857626125       -3.8872622500
guidesymcheck> suggest replacing atom       64 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74693 E=     -121.0979737441 steps=   76 RMS= 0.70714E-02                               t=     4410.8
guidesymcheck> suggest replacing atom       15 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74694 E=     -120.7133157316 steps=  113 RMS= 0.39943E-02                               t=     4410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74695 E=    -119.867307465016     steps=  107 RMS= 0.53529E-02 Markov E=    -122.488386868106     t=     4410.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74696 E=    -122.488457410096     steps=   84 RMS= 0.76719E-02 Markov E=    -122.488386868106     t=     4411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74697 E=    -119.481141950729     steps=   82 RMS= 0.75629E-02 Markov E=    -122.488457410096     t=     4411.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74698 E=    -121.851140742200     steps=   61 RMS= 0.66449E-02 Markov E=    -122.488457410096     t=     4411.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74699 E=    -121.101653060107     steps=   86 RMS= 0.62923E-02 Markov E=    -122.488457410096     t=     4411.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74700 E=    -122.069009552322     steps=   76 RMS= 0.55065E-02 Markov E=    -122.488457410096     t=     4411.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74701 E=    -122.192344513240     steps=   92 RMS= 0.44953E-02 Markov E=    -122.488457410096     t=     4411.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74702 E=    -122.489298912585     steps=   65 RMS= 0.56095E-02 Markov E=    -122.488457410096     t=     4411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74703 E=    -122.489094335202     steps=   52 RMS= 0.59255E-02 Markov E=    -122.489298912585     t=     4411.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74704 E=    -119.893494456374     steps=  168 RMS= 0.62468E-02 Markov E=    -122.489094335202     t=     4411.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74705 E=    -122.489457788665     steps=   91 RMS= 0.44434E-02 Markov E=    -122.489094335202     t=     4411.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74706 E=    -121.056739402930     steps=   74 RMS= 0.59298E-02 Markov E=    -122.489457788665     t=     4411.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74707 E=    -122.488789634576     steps=   90 RMS= 0.70895E-02 Markov E=    -122.489457788665     t=     4411.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74708 E=    -121.609724699269     steps=  107 RMS= 0.72371E-02 Markov E=    -122.488789634576     t=     4411.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74709 E=    -121.323307881308     steps=  129 RMS= 0.73429E-02 Markov E=    -122.488789634576     t=     4411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74710 E=    -121.168334099620     steps=   76 RMS= 0.66364E-02 Markov E=    -122.488789634576     t=     4411.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74711 E=    -122.489184214695     steps=   55 RMS= 0.58662E-02 Markov E=    -122.488789634576     t=     4411.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74712 E=    -122.192078379889     steps=   55 RMS= 0.64700E-02 Markov E=    -122.489184214695     t=     4411.8
guidesymopt> initial guidesym value for identity orientation=    -20.10546764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.10018707    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92722531     iterations=    13 aa      1.31241        0.179868        0.377921    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47741857     iterations=     6 aa      2.55993        0.745097       -0.446624    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60933888     iterations=    12 aa    -0.253331       -0.983702        0.986700    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.10018707     iterations=     7 aa     0.584646E-01    -2.37553        0.933767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17575177     iterations=     7 aa    -0.370955        -1.53903         1.42576    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60933888     iterations=    12 aa     -1.96316         1.96992         1.46681    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69527280     iterations=     9 aa     -1.35731         1.80343       -0.423146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04546596     iterations=    12 aa     -1.74280       -0.758421        -1.92771    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.10018707     iterations=    19 aa     -2.28069       -0.193005       -0.690105    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00737184     iterations=     8 aa      1.83166        0.663720        0.922281    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69527280     iterations=    12 aa     -2.30209       -0.192193        0.663620    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14854080     iterations=    11 aa     -1.92656        -1.14022         1.98614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69527280     iterations=     8 aa     -2.20703        -1.05356         1.00558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04336212     iterations=     9 aa     -1.19760        -2.71494       -0.291391    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.10018707     iterations=    21 aa     -2.25832       -0.289117       -0.645620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14854080     iterations=    16 aa    -0.224072        -1.57649        -1.26380    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.10018707     iterations=    11 aa     0.434021        -2.40791         1.07210    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69527280     iterations=    13 aa     0.979285        0.156322         1.28448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69527280     iterations=    18 aa     0.926122        0.677134         2.13479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00123029     iterations=    10 aa    -0.418813        0.313522         1.28877    
guidesymopt> BEST orientation guidesym value     -22.10018707     for aa     0.5846455774E-01    -2.375528874        0.9337672272     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.1920784     RMS=    0.6470022759E-02
guidesymcheck> mean and sd:         0.2782326360        0.3260967831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6686381496        1.6686381496       -3.8130377268
guidesymcheck> mean and sd:         0.2711226634        0.3217318263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7059450636        3.3745832132       -3.8130377268
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74713 E=    -120.597849684809     steps=   83 RMS= 0.58873E-02 Markov E=    -122.192078379889     t=     4411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74714 E=    -121.068617343948     steps=   92 RMS= 0.63750E-02 Markov E=    -122.192078379889     t=     4411.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74715 E=    -121.293418587653     steps=   69 RMS= 0.49995E-02 Markov E=    -122.192078379889     t=     4412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74716 E=    -120.289655973183     steps=   87 RMS= 0.71561E-02 Markov E=    -122.192078379889     t=     4412.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74717 E=    -121.607373736915     steps=  101 RMS= 0.78197E-02 Markov E=    -122.192078379889     t=     4412.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74718 E=    -121.455649565051     steps=   70 RMS= 0.71051E-02 Markov E=    -122.192078379889     t=     4412.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74719 E=    -121.252511699419     steps=   82 RMS= 0.74120E-02 Markov E=    -122.192078379889     t=     4412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74720 E=    -122.192531451237     steps=   80 RMS= 0.43478E-02 Markov E=    -122.192078379889     t=     4412.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74721 E=    -122.192376506835     steps=   54 RMS= 0.46215E-02 Markov E=    -122.192531451237     t=     4412.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74722 E=    -121.545832247478     steps=   70 RMS= 0.65518E-02 Markov E=    -122.192376506835     t=     4412.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74723 E=    -121.379078605947     steps=   72 RMS= 0.62906E-02 Markov E=    -122.192376506835     t=     4412.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74724 E=    -120.366317208396     steps=  103 RMS= 0.65695E-02 Markov E=    -122.192376506835     t=     4412.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74725 E=    -120.184447687066     steps=   84 RMS= 0.64289E-02 Markov E=    -122.192376506835     t=     4412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74726 E=    -120.632592596788     steps=   59 RMS= 0.66948E-02 Markov E=    -122.192376506835     t=     4412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74727 E=    -121.710961710428     steps=   65 RMS= 0.60399E-02 Markov E=    -122.192376506835     t=     4412.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74728 E=    -122.264861553675     steps=   91 RMS= 0.73756E-02 Markov E=    -122.192376506835     t=     4412.6
guidesymopt> initial guidesym value for identity orientation=    -20.06777851    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.92132949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02448275     iterations=    17 aa     -1.67580         1.62096        0.559213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57632465     iterations=    16 aa      2.45302        -1.58989        -1.35667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00140768     iterations=    10 aa     0.419410       -0.291010       -0.395452    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57632465     iterations=     7 aa     0.504853       -0.891597         1.84228    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.92132949     iterations=    14 aa     -2.35989        0.333954       -0.887213    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.92132949     iterations=    11 aa    -0.468714         1.10458         2.30346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30116486     iterations=     7 aa     -2.62490        0.558365        -1.27265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56457851     iterations=    16 aa     0.502645         1.30563        -2.10804    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.92132949     iterations=    13 aa    -0.153538         1.07521         1.84688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95382837     iterations=     8 aa    -0.478338       -0.411442        -2.31389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24136993     iterations=     5 aa     -1.16618        0.445663       -0.852300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16524180     iterations=    13 aa     0.764972        -1.60058        0.604004    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78225924     iterations=    10 aa     -2.30908       -0.210638        0.644677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96084347     iterations=     8 aa     0.468157        0.359178         3.09159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29052110     iterations=    16 aa    -0.837763         1.58782        -2.03244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29052110     iterations=    14 aa     -1.41037       -0.627672E-01   -0.261326    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54488534     iterations=    10 aa      1.68291         1.40953       -0.600703E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54488534     iterations=    10 aa     -1.04363        0.787069        -2.51257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24136993     iterations=     9 aa      1.94142       -0.117194       -0.244245    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.92132949     iterations=    15 aa     -1.94965         1.93955        -1.36193    
guidesymopt> BEST orientation guidesym value     -21.92132949     for aa    -0.1535380843         1.075213184         1.846875774     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2648616     RMS=    0.7375624588E-02
guidesymcheck> mean and sd:         0.3018512764        0.3517666475 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7477494566        1.7477494566       -3.8300631337
guidesymcheck> mean and sd:         0.3132089925        0.3715612847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1265185739        3.8742680305       -3.8300631337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74729 E=    -122.265037647896     steps=  129 RMS= 0.69324E-02 Markov E=    -122.264861553675     t=     4412.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74730 E=    -122.226537455222     steps=   85 RMS= 0.72554E-02 Markov E=    -122.265037647896     t=     4412.8
guidesymopt> initial guidesym value for identity orientation=    -20.18740472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.05214389    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14202980     iterations=     8 aa     0.963378         2.14699         1.83103    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20403300     iterations=    18 aa     0.557848         1.36743       -0.748761    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20403300     iterations=     9 aa     -1.55784        -1.16811        -1.42533    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35472530     iterations=     7 aa    -0.483497        -1.04715         2.54776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61368992     iterations=     7 aa     0.862707        0.807263         2.31898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61368992     iterations=     9 aa     -2.11654        -1.34363         1.07808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10471226     iterations=     9 aa     -2.20855        -1.81968       -0.667820    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38583572     iterations=    10 aa      1.09798        0.368066         2.32640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38583572     iterations=     9 aa     0.558809       -0.689970        0.104314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61368992     iterations=    12 aa     -1.01424        -2.78645         1.42251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10471226     iterations=     6 aa     0.274412        0.482493        -1.53381    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58343500     iterations=    16 aa      2.04686         1.48936         1.51080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54883013     iterations=    15 aa      2.06155        -1.68731        -1.29808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14202980     iterations=     9 aa    -0.765665         1.21354        -1.20013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54883013     iterations=    17 aa     0.571028        -1.11562         2.46449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19190913     iterations=     8 aa     0.494543        -1.92152        0.573158    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10471226     iterations=     9 aa    -0.740681       -0.173167         2.97208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61368992     iterations=     8 aa     -1.08380         2.03673       -0.599990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58343500     iterations=    12 aa      2.14271       -0.201574        0.802242    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.05214389     iterations=    13 aa     -1.83539        -1.26102       -0.119970    
guidesymopt> BEST orientation guidesym value     -22.05214389     for aa      1.023360911       -0.1686984919        -1.611588326     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.2265375     RMS=    0.7255394730E-02
guidesymcheck> mean and sd:         0.2846989270        0.3335233131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7252304122        1.7252304122       -3.8230520007
guidesymcheck> mean and sd:         0.2916442428        0.3452671674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0012015809        3.7264319931       -3.8230520007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74731 E=    -120.926591706710     steps=   56 RMS= 0.72930E-02 Markov E=    -122.226537455222     t=     4412.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74732 E=    -121.079888627667     steps=  107 RMS= 0.63813E-02 Markov E=    -122.226537455222     t=     4412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74733 E=    -122.226114758266     steps=   71 RMS= 0.69920E-02 Markov E=    -122.226537455222     t=     4412.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74734 E=    -122.224950325021     steps=   79 RMS= 0.65660E-02 Markov E=    -122.226114758266     t=     4413.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74735 E=    -120.701480357447     steps=   94 RMS= 0.71554E-02 Markov E=    -122.224950325021     t=     4413.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74736 E=    -120.623460435136     steps=  151 RMS= 0.64785E-02 Markov E=    -122.224950325021     t=     4413.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74737 E=    -121.856703196983     steps=   66 RMS= 0.77878E-02 Markov E=    -122.224950325021     t=     4413.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74738 E=    -122.266082132576     steps=   68 RMS= 0.72327E-02 Markov E=    -122.224950325021     t=     4413.2
guidesymopt> initial guidesym value for identity orientation=    -20.06339184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.99494506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59903125     iterations=    15 aa      1.98323       -0.564439        0.572503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07319161     iterations=     9 aa      1.43603         1.68493         1.51272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29247962     iterations=     8 aa      2.27410         1.06844       -0.275617    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.99494506     iterations=    17 aa     -1.09500        -1.96059        0.388238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01613432     iterations=    14 aa     0.340243       -0.317921       -0.833245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75292684     iterations=     8 aa     -2.12194        -1.36360         1.08779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24190926     iterations=     9 aa      1.47768        -1.18980        -1.26432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18590323     iterations=     7 aa    -0.557979        0.104312       -0.247922    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13967378     iterations=    12 aa    -0.218126        0.150903        0.278473    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.99494506     iterations=     8 aa    -0.272218         1.09444         2.02601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09682409     iterations=    19 aa     0.290025       -0.837145        0.533699E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18590323     iterations=    10 aa      2.56618        0.268720        0.120878    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.99494506     iterations=    15 aa      1.03790       -0.271843        -1.76864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59903125     iterations=    14 aa      2.16102        0.146317        0.981930    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24190926     iterations=    10 aa      1.70709       -0.426796       -0.656725    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53884291     iterations=    14 aa     -1.08231       -0.124641         1.60355    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12313304     iterations=     7 aa     -1.91860        -2.40747        0.770662E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55259837     iterations=     8 aa     0.851048       -0.778138         2.32653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94543477     iterations=    12 aa    -0.492146        -1.41281       -0.374545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18590323     iterations=    12 aa     0.630806         2.86576        0.842759    
guidesymopt> BEST orientation guidesym value     -21.99494506     for aa     0.7330894115        0.5632829499       -0.9605146933E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.2660821     RMS=    0.7232738571E-02
guidesymcheck> mean and sd:         0.2950747301        0.3372992876 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3879374419        1.3879374419       -3.4455679049
       9        1.7329139167        1.7329139167       -3.8338322459
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74739 E=     -122.2665065335 steps=   65 RMS= 0.60145E-02                               t=     4413.2
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74740 E=     -120.0531021710 steps=   61 RMS= 0.64187E-02                               t=     4413.3
guidesymcheck> mean and sd:         0.3076345835        0.3678564859 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1924336272        3.9253475439       -3.6982318742
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74741 E=    -120.606250435974     steps=  135 RMS= 0.50663E-02 Markov E=    -122.266082132576     t=     4413.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74742 E=    -121.116857724167     steps=   94 RMS= 0.67637E-02 Markov E=    -122.266082132576     t=     4413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74743 E=    -122.266596713043     steps=   87 RMS= 0.65790E-02 Markov E=    -122.266082132576     t=     4413.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74744 E=    -122.266497144708     steps=   81 RMS= 0.75214E-02 Markov E=    -122.266596713043     t=     4413.5
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74745 E=    -121.585214391796     steps=   89 RMS= 0.66135E-02 Markov E=    -122.266497144708     t=     4413.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74746 E=    -121.283691685654     steps=   82 RMS= 0.69185E-02 Markov E=    -122.266497144708     t=     4413.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74747 E=    -120.972403537306     steps=  170 RMS= 0.60754E-02 Markov E=    -122.266497144708     t=     4413.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74748 E=    -122.265897170670     steps=   75 RMS= 0.63466E-02 Markov E=    -122.266497144708     t=     4413.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74749 E=    -122.266406683382     steps=   83 RMS= 0.68825E-02 Markov E=    -122.265897170670     t=     4413.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74750 E=    -121.035015676940     steps=  172 RMS= 0.70394E-02 Markov E=    -122.266406683382     t=     4413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74751 E=    -120.825703003723     steps=   92 RMS= 0.59261E-02 Markov E=    -122.266406683382     t=     4413.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74752 E=    -120.900098521509     steps=   86 RMS= 0.61013E-02 Markov E=    -122.266406683382     t=     4414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74753 E=    -122.266557406491     steps=   65 RMS= 0.55472E-02 Markov E=    -122.266406683382     t=     4414.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74754 E=    -122.266501098712     steps=   88 RMS= 0.37958E-02 Markov E=    -122.266557406491     t=     4414.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74755 E=    -121.376637178119     steps=   54 RMS= 0.51321E-02 Markov E=    -122.266501098712     t=     4414.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74756 E=    -121.279244487680     steps=   55 RMS= 0.46824E-02 Markov E=    -122.266501098712     t=     4414.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74757 E=    -122.264979013943     steps=   83 RMS= 0.69470E-02 Markov E=    -122.266501098712     t=     4414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74758 E=    -122.264943946729     steps=   85 RMS= 0.71658E-02 Markov E=    -122.264979013943     t=     4414.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74759 E=    -121.245698891030     steps=   69 RMS= 0.60196E-02 Markov E=    -122.264943946729     t=     4414.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74760 E=    -122.001655977878     steps=   54 RMS= 0.69953E-02 Markov E=    -122.264943946729     t=     4414.3
guidesymopt> initial guidesym value for identity orientation=    -20.13693028    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.14266701    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.14266701     iterations=    12 aa      1.40466        -2.28601         1.32684    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64314940     iterations=     8 aa     0.550133        -1.98414       -0.711290    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24239004     iterations=    25 aa     -1.41551        -1.11592        0.873935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37338240     iterations=    11 aa      1.97445        -1.47550        -1.61516    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22138160     iterations=    17 aa    -0.797875         2.57217        0.708654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34759721     iterations=     9 aa      1.18938        0.603895        -1.55531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60392152     iterations=    10 aa      2.59679       -0.620756        -1.27958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64314940     iterations=     8 aa     -1.23699        -1.00505         2.41832    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26482128     iterations=     8 aa      2.13253       -0.106575       -0.763845E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29893053     iterations=    10 aa      1.40358         1.06197        0.278017    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.14266701     iterations=     7 aa     0.960687        0.164507        -1.01186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32584182     iterations=    11 aa      1.18637        -1.64957        -1.62189    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17100678     iterations=     9 aa    -0.415485       -0.478062         1.49242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46249693     iterations=    20 aa     0.142031         2.42141        0.855699    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14359540     iterations=    11 aa      1.41293        -1.26552       -0.560658    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70458469     iterations=    14 aa    -0.760040         2.23164       -0.725586    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.14266701     iterations=    14 aa     0.584588        0.728668        0.329101    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04944454     iterations=     8 aa     -1.77821        0.957665         1.69516    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.14266701     iterations=    16 aa     0.239278        -2.40981        0.989598    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.14266701     iterations=    16 aa     0.398172        0.869474        0.785082    
guidesymopt> BEST orientation guidesym value     -22.14266701     for aa      1.404655536        -2.286008248         1.326842233     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.0016560     RMS=    0.6995329020E-02
guidesymcheck> mean and sd:         0.2737371448        0.3593939607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1171507660        2.1171507660       -3.7880237757
guidesymcheck> mean and sd:         0.2751250931        0.3382210200 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6825849810        3.7997357470       -3.7880237757
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74761 E=    -122.226175030835     steps=  103 RMS= 0.55997E-02 Markov E=    -122.001655977878     t=     4414.4
guidesymopt> initial guidesym value for identity orientation=    -20.00829050    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54091361    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54091361     iterations=    21 aa     0.609336         1.30835        -2.45309    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.05324312     iterations=    15 aa     -2.03802       -0.917376       -0.322634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63793865     iterations=    16 aa    -0.619524       -0.648029        0.222510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57293594     iterations=    16 aa     -1.06850        -1.50391         2.86153    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.05324312     iterations=    11 aa     0.988983       -0.828886        -2.55360    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.05324312     iterations=     9 aa    -0.891658E-01     1.06281         1.72325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57293594     iterations=    10 aa      2.07434       -0.316543        0.779109    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.05324312     iterations=    17 aa     0.305383        0.919113        0.987041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29071835     iterations=     8 aa    -0.422836         1.26735        -2.26363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57293594     iterations=     9 aa    -0.768353E-01     1.22979        -1.29679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18924065     iterations=     9 aa      2.39652        -1.04330       -0.255719    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.05324312     iterations=    12 aa    -0.384572         1.10155         2.17042    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.05324312     iterations=    15 aa     0.865601        0.367620       -0.583315    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57293594     iterations=    10 aa      1.40608         1.13146        -2.81371    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72604910     iterations=    13 aa      1.21519         2.47903        -1.31154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54796284     iterations=     9 aa    -0.471622       -0.738957       -0.189034    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14859362     iterations=     9 aa     0.102133        0.493639        -3.03261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05485987     iterations=    11 aa     0.267646       -0.286788        -1.34177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30556180     iterations=    10 aa      2.32272       -0.860867         1.63876    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13819425     iterations=     9 aa    -0.904873        -1.73457         1.47125    
guidesymopt> BEST orientation guidesym value     -22.05324312     for aa    -0.3845723900         1.101548215         2.170424330     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.2261750     RMS=    0.5599743462E-02
guidesymcheck> mean and sd:         0.2894540696        0.3336874384 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3975218488        1.3975218488       -3.4287010275
       9        1.7007689623        1.7007689623       -3.8243204346
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74762 E=     -122.2657970285 steps=   68 RMS= 0.67570E-02                               t=     4414.5
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74763 E=     -121.2419336763 steps=  142 RMS= 0.69735E-02                               t=     4414.6
guidesymcheck> mean and sd:         0.3007381470        0.3632908789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.1817225133        3.8824914757       -3.7746488177
guidesymcheck> new minimum improves the energy from     -122.2261750     to     -122.2657970    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74764 E=    -122.266457102571     steps=   73 RMS= 0.78203E-02 Markov E=    -122.265797028488     t=     4414.6
guidesymopt> initial guidesym value for identity orientation=    -20.03679477    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.98428240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09310674     iterations=     8 aa     0.411540        -1.14866        -2.20000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60718883     iterations=     7 aa      1.27238         1.87938        0.319944    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60718883     iterations=    19 aa     -1.22154         2.39281         1.25761    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94935566     iterations=     9 aa      1.84227        0.528378         2.47221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60718883     iterations=    23 aa    -0.750519       -0.484581       -0.192153    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14608865     iterations=    15 aa     0.600399         1.34845       -0.798094    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.98428240     iterations=    12 aa      1.02270       -0.571082        -2.22198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58704352     iterations=     7 aa     -1.13644        0.304115        0.870954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27629142     iterations=    23 aa      1.63678       -0.535974        -2.36246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19301473     iterations=    12 aa      1.44341        -1.42944        -2.58545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17582705     iterations=    14 aa    -0.115229        0.564185        0.931900    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22901612     iterations=    16 aa      1.59212        0.708881        0.330923    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27528573     iterations=     8 aa      1.64349       -0.178675        -2.46008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22655014     iterations=    15 aa     -1.69232         1.39309        -1.30589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60718883     iterations=    15 aa      2.34755        0.354994E-01   -0.689217    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94935566     iterations=    13 aa     -2.10611        0.343560         1.48989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90786967     iterations=    11 aa     0.976899        -2.23894        0.710127E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08617440     iterations=    14 aa      1.16060       -0.886432        0.456956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58704352     iterations=    13 aa     -1.01992        0.525294        0.492286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33648016     iterations=    12 aa      2.07596         1.30736       -0.196500    
guidesymopt> BEST orientation guidesym value     -21.98428240     for aa      1.022698131       -0.5710821051        -2.221983046     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.2664571     RMS=    0.7820306084E-02
guidesymcheck> mean and sd:         0.2946937947        0.3340766634 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.2998264193        1.2998264193       -3.4484943590
       9        1.7248707057        1.7248707057       -3.8321028998
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74765 E=     -122.2666378214 steps=   63 RMS= 0.51752E-02                               t=     4414.7
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74766 E=     -120.8704213923 steps=   96 RMS= 0.76932E-02                               t=     4414.7
guidesymcheck> mean and sd:         0.3101062571        0.3638643374 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0716651127        3.7965358185       -3.4366700725
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74767 E=    -119.637848269580     steps=   97 RMS= 0.79822E-02 Markov E=    -122.266457102571     t=     4414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74768 E=    -121.650452276316     steps=  107 RMS= 0.55244E-02 Markov E=    -122.266457102571     t=     4414.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74769 E=    -122.266122153659     steps=   54 RMS= 0.77986E-02 Markov E=    -122.266457102571     t=     4414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74770 E=    -120.813720216181     steps=   58 RMS= 0.52995E-02 Markov E=    -122.266122153659     t=     4414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74771 E=    -121.821606302349     steps=   62 RMS= 0.76105E-02 Markov E=    -122.266122153659     t=     4414.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74772 E=    -122.264713486995     steps=   48 RMS= 0.74028E-02 Markov E=    -122.266122153659     t=     4415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74773 E=    -122.266681638028     steps=   77 RMS= 0.61140E-02 Markov E=    -122.264713486995     t=     4415.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74774 E=    -121.318072822218     steps=   70 RMS= 0.79685E-02 Markov E=    -122.266681638028     t=     4415.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74775 E=    -122.227748165550     steps=  104 RMS= 0.72689E-02 Markov E=    -122.266681638028     t=     4415.1
guidesymopt> initial guidesym value for identity orientation=    -20.04727577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.05056700    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58771530     iterations=    12 aa     0.200730        -2.13776       -0.899479    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.05056700     iterations=    12 aa     0.803275E-01     1.01132         1.43128    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62489579     iterations=    19 aa     0.320674        -1.09093         2.14303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70647060     iterations=     8 aa    -0.242010        -1.13465        -2.28003    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58771530     iterations=    23 aa      2.19186        0.443359         1.13785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58771530     iterations=    11 aa    -0.722859        0.859976       -0.224411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70647060     iterations=    10 aa     0.163493E-02     2.48959        -1.03311    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26669555     iterations=     9 aa     0.721156         2.41357        0.408460    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58771530     iterations=    28 aa    -0.358561         1.11018       -0.911332    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07568297     iterations=    13 aa     0.782659        0.698220         1.31837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54480381     iterations=     9 aa      1.21739       -0.564025         2.86702    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.05056700     iterations=    15 aa     0.152169        -2.40902        0.952130    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.05056700     iterations=    12 aa     -2.21811       -0.503522       -0.533785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19921090     iterations=     7 aa    -0.434108        -1.72508       -0.735755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70647060     iterations=     6 aa    -0.407066        -1.16014        -2.50005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70647060     iterations=     9 aa     0.370761       -0.884363        -1.18558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97892802     iterations=     8 aa     0.366347E-01    0.509914       -0.520637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54694235     iterations=     8 aa      2.08506        -1.21883       -0.955458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70647060     iterations=     9 aa    -0.141441         2.45783       -0.984757    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.05056700     iterations=    14 aa     0.983331        0.648630E-01    -1.20092    
guidesymopt> BEST orientation guidesym value     -22.05056700     for aa     0.8032749863E-01     1.011321223         1.431279844     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2277482     RMS=    0.7268914084E-02
guidesymcheck> mean and sd:         0.2905778159        0.3341181794 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3216265869        1.3216265869       -3.4328713031
       9        1.6931564126        1.6931564126       -3.8254762071
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74776 E=     -122.2657433589 steps=   67 RMS= 0.73959E-02                               t=     4415.2
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74777 E=     -120.8702423610 steps=   94 RMS= 0.68840E-02                               t=     4415.2
guidesymcheck> mean and sd:         0.3027902354        0.3598474975 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.0716554298        3.7648118424       -3.4352977170
guidesymcheck> new minimum improves the energy from     -122.2277482     to     -122.2657434    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74778 E=    -121.424276548963     steps=  157 RMS= 0.67122E-02 Markov E=    -122.265743358913     t=     4415.3
guidesymopt> initial guidesym value for identity orientation=    -20.04679487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.98660962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73495907     iterations=    11 aa     0.913667        0.629342         2.08670    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33368334     iterations=    17 aa     0.350200       -0.786267         2.33290    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.98660962     iterations=     6 aa     0.918108        -1.02896        -2.77770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12695028     iterations=    12 aa     -1.68596        0.248879       -0.313506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19742948     iterations=    14 aa    -0.522074       -0.240686        0.949671    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73495907     iterations=    11 aa     -1.17212        -2.68351         1.40173    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.98660962     iterations=    13 aa     -1.97230        -1.04266       -0.241279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64112434     iterations=    16 aa    -0.882784         2.43220         1.18060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02827394     iterations=     9 aa     -2.78954       -0.137321E-01    0.814849E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.98660962     iterations=    10 aa     0.897028        0.293311       -0.722821    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26095005     iterations=    13 aa      1.57240        -1.48105        -1.07896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73495907     iterations=     7 aa     0.696243       -0.573596       -0.291150    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33368334     iterations=    13 aa     -1.51435         2.41183        0.967101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59779600     iterations=    13 aa      1.83111         1.88183         1.66588    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54342000     iterations=     9 aa    -0.487675       -0.741885       -0.253064    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09337353     iterations=    15 aa     -1.71924        0.515198        0.946386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12695028     iterations=    12 aa      1.21077        0.918228        0.950744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64112434     iterations=     6 aa     0.288413        -1.07783         2.08757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54342000     iterations=     8 aa    -0.272387       -0.844946        0.250502    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.98660962     iterations=    12 aa     0.336787        0.898445        0.937286    
guidesymopt> BEST orientation guidesym value     -21.98660962     for aa     0.9181078204        -1.028960149        -2.777701291     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.2657434     RMS=    0.6712235797E-02
guidesymcheck> mean and sd:         0.2969909539        0.3425865205 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.4023494264        1.4023494264       -3.4536200398
       9        1.7980601273        1.7980601273       -3.8316811001
guidesymcheck> suggest replacing atom        9 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74779 E=     -122.2654462747 steps=   68 RMS= 0.78639E-02                               t=     4415.4
guidesymcheck> suggest replacing atom       45 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74780 E=     -120.9079070445 steps=   91 RMS= 0.63990E-02                               t=     4415.5
guidesymcheck> mean and sd:         0.3092726456        0.3724107375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.2250700363        4.0231301635       -3.5738115248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74781 E=    -120.033298329250     steps=   75 RMS= 0.69378E-02 Markov E=    -122.265743358913     t=     4415.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74782 E=    -121.926121225576     steps=   90 RMS= 0.79380E-02 Markov E=    -122.265743358913     t=     4415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74783 E=    -122.265462976930     steps=   64 RMS= 0.73322E-02 Markov E=    -122.265743358913     t=     4415.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74784 E=    -122.263674586306     steps=  128 RMS= 0.63492E-02 Markov E=    -122.265462976930     t=     4415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74785 E=    -121.114449422892     steps=   85 RMS= 0.73859E-02 Markov E=    -122.263674586306     t=     4415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74786 E=    -122.266304957083     steps=   59 RMS= 0.66047E-02 Markov E=    -122.263674586306     t=     4415.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74787 E=    -122.265831180639     steps=   56 RMS= 0.79386E-02 Markov E=    -122.266304957083     t=     4415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74788 E=    -121.222074605540     steps=   96 RMS= 0.73579E-02 Markov E=    -122.265831180639     t=     4415.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74789 E=    -122.265891148000     steps=  116 RMS= 0.74488E-02 Markov E=    -122.265831180639     t=     4415.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74790 E=    -122.265403565548     steps=   86 RMS= 0.68114E-02 Markov E=    -122.265891148000     t=     4416.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74791 E=    -121.767563767705     steps=  112 RMS= 0.76213E-02 Markov E=    -122.265403565548     t=     4416.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74792 E=    -122.266139821483     steps=   85 RMS= 0.76830E-02 Markov E=    -122.265403565548     t=     4416.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74793 E=    -121.070143738935     steps=   75 RMS= 0.61550E-02 Markov E=    -122.266139821483     t=     4416.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74794 E=    -121.457844641979     steps=   63 RMS= 0.63413E-02 Markov E=    -122.266139821483     t=     4416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74795 E=    -122.265660287764     steps=  109 RMS= 0.77930E-02 Markov E=    -122.266139821483     t=     4416.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74796 E=    -120.489607333360     steps=  135 RMS= 0.61937E-02 Markov E=    -122.265660287764     t=     4416.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74797 E=    -119.272079726966     steps=  123 RMS= 0.79108E-02 Markov E=    -122.265660287764     t=     4416.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74798 E=    -122.265019995089     steps=   64 RMS= 0.74726E-02 Markov E=    -122.265660287764     t=     4416.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74799 E=    -122.265764225727     steps=   59 RMS= 0.61009E-02 Markov E=    -122.265019995089     t=     4416.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74800 E=    -122.266539836248     steps=   79 RMS= 0.63622E-02 Markov E=    -122.265764225727     t=     4416.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74801 E=    -122.265961779117     steps=   98 RMS= 0.60504E-02 Markov E=    -122.266539836248     t=     4416.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74802 E=    -119.699828210270     steps=  149 RMS= 0.79666E-02 Markov E=    -122.265961779117     t=     4416.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74803 E=    -121.709682735055     steps=   86 RMS= 0.55043E-02 Markov E=    -122.265961779117     t=     4416.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74804 E=    -120.069807406460     steps=  130 RMS= 0.59722E-02 Markov E=    -122.265961779117     t=     4416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74805 E=    -120.907503761106     steps=   88 RMS= 0.67167E-02 Markov E=    -122.265961779117     t=     4416.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74806 E=    -121.185577540543     steps=   75 RMS= 0.45799E-02 Markov E=    -122.265961779117     t=     4416.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74807 E=    -121.517668199193     steps=   93 RMS= 0.76156E-02 Markov E=    -122.265961779117     t=     4416.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74808 E=    -121.587213419245     steps=   70 RMS= 0.69359E-02 Markov E=    -122.265961779117     t=     4417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74809 E=    -119.785297454551     steps=   70 RMS= 0.73500E-02 Markov E=    -122.265961779117     t=     4417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74810 E=    -121.795294137355     steps=   66 RMS= 0.65977E-02 Markov E=    -122.265961779117     t=     4417.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74811 E=    -119.896197039423     steps=   95 RMS= 0.76347E-02 Markov E=    -122.265961779117     t=     4417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74812 E=    -121.724450608821     steps=   54 RMS= 0.73249E-02 Markov E=    -122.265961779117     t=     4417.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74813 E=    -120.721800453562     steps=   65 RMS= 0.74266E-02 Markov E=    -122.265961779117     t=     4417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74814 E=    -122.265798087117     steps=   78 RMS= 0.78564E-02 Markov E=    -122.265961779117     t=     4417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74815 E=    -121.576052848262     steps=   68 RMS= 0.77025E-02 Markov E=    -122.265798087117     t=     4417.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74816 E=    -120.579240622959     steps=   89 RMS= 0.74520E-02 Markov E=    -122.265798087117     t=     4417.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74817 E=    -121.607142019547     steps=   81 RMS= 0.45447E-02 Markov E=    -122.265798087117     t=     4417.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74818 E=    -122.266433314234     steps=   57 RMS= 0.64002E-02 Markov E=    -122.265798087117     t=     4417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74819 E=    -121.767087313307     steps=   76 RMS= 0.56479E-02 Markov E=    -122.266433314234     t=     4417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74820 E=    -122.266041726291     steps=   65 RMS= 0.69933E-02 Markov E=    -122.266433314234     t=     4417.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74821 E=    -120.060145552886     steps=   66 RMS= 0.57592E-02 Markov E=    -122.266041726291     t=     4417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74822 E=    -121.531398862523     steps=   70 RMS= 0.73780E-02 Markov E=    -122.266041726291     t=     4417.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74823 E=    -122.264018083370     steps=   63 RMS= 0.69992E-02 Markov E=    -122.266041726291     t=     4417.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74824 E=    -121.675877778280     steps=   91 RMS= 0.71992E-02 Markov E=    -122.264018083370     t=     4417.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74825 E=    -121.794319604878     steps=   67 RMS= 0.58083E-02 Markov E=    -122.264018083370     t=     4417.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74826 E=    -120.470525506368     steps=   74 RMS= 0.51659E-02 Markov E=    -122.264018083370     t=     4417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74827 E=    -122.266009315272     steps=   58 RMS= 0.60987E-02 Markov E=    -122.264018083370     t=     4417.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74828 E=    -121.181399736501     steps=   71 RMS= 0.52820E-02 Markov E=    -122.266009315272     t=     4417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74829 E=    -121.521353962064     steps=   77 RMS= 0.66188E-02 Markov E=    -122.266009315272     t=     4417.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74830 E=    -119.697473781535     steps=   84 RMS= 0.59541E-02 Markov E=    -122.266009315272     t=     4417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74831 E=    -120.414698544054     steps=   74 RMS= 0.69639E-02 Markov E=    -122.266009315272     t=     4417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74832 E=    -122.266327393616     steps=   85 RMS= 0.51695E-02 Markov E=    -122.266009315272     t=     4417.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74833 E=    -122.265906252886     steps=   69 RMS= 0.59569E-02 Markov E=    -122.266327393616     t=     4418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74834 E=    -120.904186009647     steps=   62 RMS= 0.67973E-02 Markov E=    -122.265906252886     t=     4418.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74835 E=    -121.457756080761     steps=   81 RMS= 0.74350E-02 Markov E=    -122.265906252886     t=     4418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74836 E=    -121.456567259013     steps=   93 RMS= 0.77815E-02 Markov E=    -122.265906252886     t=     4418.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74837 E=    -122.266010077779     steps=   65 RMS= 0.54382E-02 Markov E=    -122.265906252886     t=     4418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74838 E=    -121.176576237152     steps=   86 RMS= 0.68774E-02 Markov E=    -122.266010077779     t=     4418.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74839 E=    -122.265996298985     steps=   82 RMS= 0.66320E-02 Markov E=    -122.266010077779     t=     4418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74840 E=    -122.265486553685     steps=   51 RMS= 0.59479E-02 Markov E=    -122.265996298985     t=     4418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74841 E=    -119.722291534002     steps=   87 RMS= 0.72044E-02 Markov E=    -122.265486553685     t=     4418.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74842 E=    -120.517520222149     steps=   79 RMS= 0.68179E-02 Markov E=    -122.265486553685     t=     4418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74843 E=    -121.543027792566     steps=   79 RMS= 0.74282E-02 Markov E=    -122.265486553685     t=     4418.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74844 E=    -121.652924801862     steps=   71 RMS= 0.73319E-02 Markov E=    -122.265486553685     t=     4418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74845 E=    -120.580814943607     steps=   97 RMS= 0.74000E-02 Markov E=    -122.265486553685     t=     4418.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74846 E=    -121.563046058510     steps=   95 RMS= 0.70490E-02 Markov E=    -122.265486553685     t=     4418.6
guidesymopt> initial guidesym value for identity orientation=    -19.99132391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.13186844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32960712     iterations=    15 aa     -1.47424       -0.890293        0.821821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07804966     iterations=     8 aa     0.669857         1.84278        -1.41934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21331881     iterations=    13 aa      1.88310        0.278243E-02    -2.44190    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.13186844     iterations=     9 aa     0.188750        0.957555         1.23308    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63943602     iterations=    12 aa    -0.558487       -0.627547       -0.398790    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40570779     iterations=    19 aa      1.25894        -1.74904       -0.431746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58376623     iterations=    18 aa     0.790620E-01     2.53142        -1.03652    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42448176     iterations=    20 aa     0.730084       -0.540758        0.583677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32960712     iterations=     8 aa     -1.65184       -0.122713        0.116798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54418285     iterations=    10 aa     -1.65873        -2.10281        -1.36777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54418285     iterations=    10 aa    -0.224552        0.970341       -0.973224    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49758805     iterations=    18 aa     0.926594         1.13772        -2.45173    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21331881     iterations=    12 aa    -0.860268         1.11626         1.16643    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07804966     iterations=     9 aa     -1.85352        0.233919         1.14716    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45191609     iterations=    12 aa    -0.460851       -0.924053         1.26261    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.13186844     iterations=    18 aa     -1.02154        -2.02333        0.424312    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37973343     iterations=    12 aa      1.14379        0.361491         2.04607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49758805     iterations=    11 aa     -1.25255       -0.704502         2.38108    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16190752     iterations=    19 aa    -0.339781        0.476977E-02     1.75125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55869498     iterations=     7 aa      1.74425         1.32148       -0.650357E-01
guidesymopt> BEST orientation guidesym value     -22.13186844     for aa     -1.021544697        -2.023325298        0.4243115369     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5630461     RMS=    0.7049015694E-02
guidesymcheck> mean and sd:         0.2752153150        0.3529380708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1057447858        2.1057447858       -3.5825301198
guidesymcheck> mean and sd:         0.2625498614        0.3198007239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8034246134        3.9091693992       -3.5825301198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74847 E=    -121.173224953689     steps=   66 RMS= 0.72303E-02 Markov E=    -121.563046058510     t=     4418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74848 E=    -120.836981213090     steps=   79 RMS= 0.59709E-02 Markov E=    -121.563046058510     t=     4418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74849 E=    -121.563366968120     steps=   77 RMS= 0.48476E-02 Markov E=    -121.563046058510     t=     4418.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74850 E=    -119.511307798790     steps=  196 RMS= 0.73389E-02 Markov E=    -121.563366968120     t=     4418.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74851 E=    -119.542655586827     steps=   98 RMS= 0.66188E-02 Markov E=    -121.563366968120     t=     4418.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74852 E=    -121.561239857871     steps=   61 RMS= 0.79379E-02 Markov E=    -121.563366968120     t=     4419.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74853 E=    -121.506074559007     steps=  154 RMS= 0.72366E-02 Markov E=    -121.561239857871     t=     4419.1
guidesymopt> initial guidesym value for identity orientation=    -19.89592620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94666757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36184114     iterations=     6 aa    -0.904845       -0.423704       -0.663191    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.71260325     iterations=    15 aa     0.532751        0.755027        0.423782    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11309483     iterations=    11 aa    -0.613809         1.26608        0.734175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05896365     iterations=    10 aa     -1.69978        0.125238       -0.210617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01546242     iterations=    10 aa      2.22035         2.15550        0.365751    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90795439     iterations=     6 aa     0.164972        -2.11178        -1.81360    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01546242     iterations=     8 aa      1.96266        -2.14415       -0.474159E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20314386     iterations=     8 aa      1.49506        -1.76406        -1.30234    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.71260325     iterations=    16 aa     -1.00273        -2.02293        0.415687    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09401006     iterations=    13 aa     0.660222         1.74569         1.51235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06236181     iterations=     8 aa     -1.03358         1.93006        -1.88564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00517080     iterations=     6 aa     0.270722       -0.373226         2.81942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09401006     iterations=    18 aa    -0.701976         2.28478         2.26107    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.71260325     iterations=    13 aa     -2.08133         1.72732        -1.31923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05896365     iterations=    21 aa      1.43764        0.107465        0.115354E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16373580     iterations=    11 aa    -0.388842        -2.74360        0.138452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14812902     iterations=    10 aa    -0.975279         1.30531        0.874623    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.71260325     iterations=    19 aa     -1.77502        -1.34409       -0.877800E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16431866     iterations=    10 aa     0.791374         2.31176       -0.969952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08129322     iterations=    11 aa    -0.507466         1.30649       -0.200229    
guidesymopt> BEST orientation guidesym value     -21.71260325     for aa     -1.002730287        -2.022929415        0.4156874093     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5060746     RMS=    0.7236631956E-02
guidesymcheck> mean and sd:         0.2984724335        0.3504005575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.1622126224        2.1622126224       -3.6612084154
guidesymcheck> mean and sd:         0.2990531911        0.3126396725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.3651335156        1.4740878166       -2.8142245370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74854 E=    -121.507812413807     steps=   67 RMS= 0.67406E-02 Markov E=    -121.506074559007     t=     4419.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74855 E=    -121.505966656439     steps=   64 RMS= 0.68826E-02 Markov E=    -121.507812413807     t=     4419.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74856 E=    -121.697281356588     steps=  149 RMS= 0.50534E-02 Markov E=    -121.505966656439     t=     4419.2
guidesymopt> initial guidesym value for identity orientation=    -20.04276779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.70428875    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73430705     iterations=    21 aa     0.967982        -1.75364        -1.14533    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.70428875     iterations=    12 aa     0.961614        0.185189       -0.974805    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.70428875     iterations=    11 aa    -0.303263         1.10761         2.04188    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15535508     iterations=     9 aa      1.42763        -1.12672        -1.40103    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67154937     iterations=     7 aa     -1.30336         1.64757        0.942558    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15617915     iterations=    10 aa      1.81487         1.34160       -0.512447    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97389558     iterations=    14 aa      1.50275         2.01836       -0.551618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02210409     iterations=    10 aa    -0.576861       -0.553561        0.594225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15617915     iterations=    11 aa      2.53412       -0.238307        -1.19482    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.70428875     iterations=    13 aa     0.956906       -0.998517        -2.72945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02233142     iterations=    14 aa    -0.437703         1.50620        0.884199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60464385     iterations=    12 aa      2.17786       -0.676010        0.543549    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88104855     iterations=     6 aa    -0.679839         1.26283       -0.960690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84151742     iterations=    13 aa    -0.452025        0.278491         1.60889    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60464385     iterations=    11 aa     -1.06056       -0.646340         2.45245    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98005684     iterations=     8 aa     -1.20788         2.57876         1.49951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51943553     iterations=     9 aa    -0.650838         2.07259       -0.548184    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51943553     iterations=    12 aa      1.01671       -0.304372        0.922331    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.70428875     iterations=    16 aa    -0.987583        -2.01025        0.437140    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.70428875     iterations=     9 aa      1.12200        -2.35052         1.26954    
guidesymopt> BEST orientation guidesym value     -21.70428875     for aa     0.9569058509       -0.9985172032        -2.729451387     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6972814     RMS=    0.5053415475E-02
guidesymcheck> mean and sd:         0.3276583048        0.3286400123 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2916699837        0.2644365835 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74857 E=    -121.696776863805     steps=   60 RMS= 0.73748E-02 Markov E=    -121.697281356588     t=     4419.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74858 E=    -120.577853645577     steps=   72 RMS= 0.66798E-02 Markov E=    -121.696776863805     t=     4419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74859 E=    -118.601883836330     steps=   73 RMS= 0.73256E-02 Markov E=    -121.696776863805     t=     4419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74860 E=    -120.645229432832     steps=   87 RMS= 0.73391E-02 Markov E=    -121.696776863805     t=     4419.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74861 E=    -120.611233035136     steps=   59 RMS= 0.67924E-02 Markov E=    -121.696776863805     t=     4419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74862 E=    -121.490387695041     steps=   82 RMS= 0.72899E-02 Markov E=    -121.696776863805     t=     4419.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74863 E=    -121.024887621393     steps=   79 RMS= 0.75319E-02 Markov E=    -121.696776863805     t=     4419.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74864 E=    -121.012363283636     steps=   97 RMS= 0.57078E-02 Markov E=    -121.696776863805     t=     4419.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74865 E=    -120.902532093829     steps=   72 RMS= 0.57311E-02 Markov E=    -121.696776863805     t=     4419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74866 E=    -120.367863638244     steps=   91 RMS= 0.77663E-02 Markov E=    -121.696776863805     t=     4419.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74867 E=    -118.709608329167     steps=   72 RMS= 0.77476E-02 Markov E=    -121.696776863805     t=     4419.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74868 E=    -118.693932658553     steps=  100 RMS= 0.74094E-02 Markov E=    -121.696776863805     t=     4419.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74869 E=    -120.846526299665     steps=  165 RMS= 0.50269E-02 Markov E=    -121.696776863805     t=     4419.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74870 E=    -120.107799735046     steps=  124 RMS= 0.65451E-02 Markov E=    -121.696776863805     t=     4420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74871 E=    -121.245574022285     steps=   74 RMS= 0.64347E-02 Markov E=    -121.696776863805     t=     4420.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74872 E=    -120.998639915817     steps=   99 RMS= 0.75537E-02 Markov E=    -121.696776863805     t=     4420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74873 E=    -121.061819877115     steps=   83 RMS= 0.68141E-02 Markov E=    -121.696776863805     t=     4420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74874 E=    -121.697114259841     steps=   48 RMS= 0.58822E-02 Markov E=    -121.696776863805     t=     4420.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74875 E=    -120.741926209148     steps=  108 RMS= 0.79646E-02 Markov E=    -121.697114259841     t=     4420.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74876 E=    -121.688588891853     steps=   73 RMS= 0.79804E-02 Markov E=    -121.697114259841     t=     4420.2
guidesymopt> initial guidesym value for identity orientation=    -19.85927220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.72012001    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.72012001     iterations=     9 aa     -1.93893         1.94864        -1.38423    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.72012001     iterations=    22 aa     0.960578        0.178720       -0.975279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93757529     iterations=    10 aa      1.22062        0.998865        -1.65128    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78050354     iterations=     8 aa    -0.956405         2.79481       -0.468974    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44629784     iterations=    16 aa     -1.03850       -0.168276         1.71647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84473271     iterations=     8 aa     0.915819       -0.812847        0.690627    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30812024     iterations=    12 aa     -1.93702         1.86613         1.52869    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67812584     iterations=     7 aa     0.977204         2.62226        0.613167    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.72012001     iterations=    22 aa     -2.34007        0.673577        -1.02927    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77252683     iterations=     9 aa      2.04703        -1.04688       -0.516820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87951464     iterations=    14 aa     0.149027        -1.37148        -2.31711    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90681976     iterations=    13 aa     -2.26877         1.95372        0.892560    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.72012001     iterations=    14 aa     -2.20926       -0.485887       -0.543026    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.72012001     iterations=    16 aa      1.05064       -0.259467        -1.74895    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.72012001     iterations=    11 aa    -0.708878        -2.15959        0.591485    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92708368     iterations=    11 aa    -0.469043         2.68017         1.05589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78050354     iterations=     7 aa     0.317204       -0.161828       -0.698394    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78050354     iterations=     8 aa    -0.780949         2.86741       -0.485342    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93757529     iterations=     9 aa     0.196743         1.35801       -0.446272    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30812024     iterations=    11 aa     0.782788         1.98511        0.408103    
guidesymopt> BEST orientation guidesym value     -21.72012001     for aa     -1.938931922         1.948636769        -1.384230682     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6885889     RMS=    0.7980393795E-02
guidesymcheck> mean and sd:         0.2997380700        0.2696368556 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.1416999551        1.1416999551       -3.8420896294
guidesymcheck> mean and sd:         0.3316242793        0.3276323937 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4046937217        1.8040693036       -2.4629550560
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74877 E=    -121.749297142631     steps=  121 RMS= 0.75892E-02 Markov E=    -121.688588891853     t=     4420.4
guidesymopt> initial guidesym value for identity orientation=    -19.59621863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54091793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55429690     iterations=     9 aa     -1.70169        -2.33880       -0.728422E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.54091793     iterations=    11 aa     0.698424E-01     1.05257         1.48059    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66634529     iterations=    12 aa     0.541302E-01   -0.622790E-01    -2.12165    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76392128     iterations=    16 aa    -0.625682        -1.05296         1.45901    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.54091793     iterations=     7 aa    -0.296440         1.13114         2.05425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69425388     iterations=     9 aa     0.933846        -1.52364         1.27761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73873984     iterations=    13 aa     0.572915        -1.75637        -1.96464    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54091793     iterations=    12 aa     -1.47053        0.943325         3.23825    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.54091793     iterations=    15 aa     -2.32874        0.506792       -0.969661    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.68108452     iterations=    11 aa     -1.55911        -1.20824        -1.41223    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91886264     iterations=     8 aa      2.18715        -1.24281       -0.859036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.80819924     iterations=     6 aa     0.492199         2.66352       -0.746970    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08576495     iterations=    13 aa     0.415378       -0.897070         1.73825    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.54091793     iterations=     8 aa      1.54815        -2.23762         1.39504    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.54091793     iterations=    23 aa     -2.31896        0.148902       -0.825134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53390693     iterations=    20 aa      1.22608        -1.84134       -0.215756    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25149898     iterations=     6 aa      1.19364         1.81983        0.235554    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.54091793     iterations=     9 aa     -1.42426        -1.67288        0.189784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08576495     iterations=    10 aa      1.22749         1.92681       -0.693734E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91369264     iterations=     7 aa    -0.221349        -2.13313       -0.480334    
guidesymopt> BEST orientation guidesym value     -21.54091793     for aa     0.1994323862         1.002939845         1.245123251     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7492971     RMS=    0.7589204139E-02
guidesymcheck> mean and sd:         0.3279031266        0.3252347213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5431227443        1.5431227443       -3.0807517667
guidesymcheck> mean and sd:         0.2858562131        0.2419117516 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74878 E=    -121.748847163010     steps=   58 RMS= 0.72495E-02 Markov E=    -121.749297142631     t=     4420.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74879 E=    -120.665063028188     steps=   79 RMS= 0.76473E-02 Markov E=    -121.748847163010     t=     4420.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74880 E=    -121.763903244457     steps=   59 RMS= 0.64416E-02 Markov E=    -121.748847163010     t=     4420.5
guidesymopt> initial guidesym value for identity orientation=    -19.71637301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47898838    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88552674     iterations=    11 aa     -2.65207       -0.510745         1.24893    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47898838     iterations=    12 aa     0.331162        0.942945        0.941695    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78300939     iterations=     8 aa    -0.368949        -3.08481        0.125184    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.47898838     iterations=    22 aa      1.07514       -0.206165        -1.66265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05054103     iterations=    24 aa     0.735558         2.31789        -1.17560    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36073492     iterations=    10 aa    -0.602895        0.714669       -0.235413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77678850     iterations=    13 aa     -1.01675        -1.30179       -0.562249    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93245945     iterations=    11 aa    -0.508143       -0.982250         2.58858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.61828981     iterations=    13 aa      2.57540         1.39731        0.315022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80320051     iterations=     7 aa      1.66229        -2.46374        0.346019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.52453442     iterations=    11 aa      1.75266        0.483873         1.75807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36073492     iterations=     9 aa     -1.02536       -0.311248E-01     1.42357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16601795     iterations=    14 aa     -1.91054         1.93586         1.45636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04735458     iterations=    14 aa     0.828121       -0.424873        0.253635    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88881614     iterations=    12 aa    -0.165930         1.02650       -0.231742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04735458     iterations=    14 aa     0.964496       -0.879721E-01    0.961382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16601795     iterations=     7 aa    -0.497460         2.31326         1.02807    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.47898838     iterations=    10 aa     0.799877        -1.45208        -3.11294    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05054103     iterations=    23 aa      1.04631         1.10344         2.79633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04735458     iterations=    15 aa      1.09903         2.43328        -1.31300    
guidesymopt> BEST orientation guidesym value     -21.47898838     for aa     0.7768088388        0.5646287014       -0.1705140595     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7639032     RMS=    0.6441621250E-02
guidesymcheck> mean and sd:         0.3383242285        0.3506337160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5684710002        1.5684710002       -3.7650477348
guidesymcheck> mean and sd:         0.3031268276        0.2831424561 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5316223467        3.1000933469       -3.7650477348
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74881 E=    -121.765006858326     steps=   61 RMS= 0.62291E-02 Markov E=    -121.763903244457     t=     4420.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74882 E=    -121.669500194459     steps=   60 RMS= 0.67994E-02 Markov E=    -121.765006858326     t=     4420.6
guidesymopt> initial guidesym value for identity orientation=    -19.79501172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49384550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15207232     iterations=    12 aa    -0.752360E-01     2.33363       -0.891116    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15207232     iterations=    11 aa     -2.23260        -1.17845         1.23039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86677473     iterations=     7 aa      2.72627        -1.45677        0.493847    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41738972     iterations=    12 aa      2.33052        0.812553         1.09624    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01846670     iterations=     9 aa     -2.07773         1.35533        0.467229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15207232     iterations=    10 aa      1.07866        0.214544         1.66968    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.49384550     iterations=     9 aa     -1.80540        -1.22761       -0.144870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41738972     iterations=    21 aa    -0.133016         1.00826        -1.30474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86677473     iterations=    11 aa     -2.84230         1.19940       -0.492430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08597595     iterations=     9 aa      1.12220        0.560254         2.57027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98371196     iterations=    11 aa     -1.36365         1.01938        -1.77756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86677473     iterations=    15 aa      1.12503        -2.68614        0.350244    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41738972     iterations=    21 aa    -0.745505        -1.52003         3.21157    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.49384550     iterations=    13 aa     0.901242        0.380085       -0.599384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80490164     iterations=    12 aa    -0.381591        0.122924E-01    -1.42232    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.49384550     iterations=     7 aa    -0.615337         1.13691         2.41260    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10284775     iterations=    18 aa     -2.25219        0.880611        0.810269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00673083     iterations=     8 aa    -0.452152E-01     2.05453         1.16067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41738972     iterations=    11 aa      1.62791         2.42356         1.46694    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80490164     iterations=    17 aa    -0.393100        0.914719E-01    -1.80988    
guidesymopt> BEST orientation guidesym value     -21.49384550     for aa     0.1928884608         1.011799449         1.206581610     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6695002     RMS=    0.6799389780E-02
guidesymcheck> mean and sd:         0.3439887881        0.3522323713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3050147892        0.2956444837 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5516991216        2.7992592337       -3.7786861486
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74883 E=    -121.675362068992     steps=   71 RMS= 0.75501E-02 Markov E=    -121.669500194459     t=     4420.7
guidesymopt> initial guidesym value for identity orientation=    -19.91555554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95318894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19927173     iterations=     8 aa      1.16847         1.13578        -1.38061    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89113402     iterations=     7 aa    -0.132010        0.594080         2.67051    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38551473     iterations=    14 aa     0.689302       -0.564063       -0.117282    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.53324171     iterations=    15 aa     -1.91280        -1.09601       -0.213079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40312568     iterations=    11 aa    -0.701606       -0.459485        -1.19230    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19927173     iterations=     8 aa    -0.596042         1.36480        0.561289    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.53324171     iterations=    11 aa     0.139452         1.01763         1.33099    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53324171     iterations=    16 aa     0.468296E-01    -2.37489        0.935914    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28534519     iterations=     8 aa     -1.03663        0.496477        -2.09368    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.53324171     iterations=    15 aa      1.06138       -0.263167        -1.74437    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16282701     iterations=    10 aa      3.04428        0.691089E-01    0.973123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04492868     iterations=     7 aa     0.846942       -0.176977         2.47541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40820201     iterations=    19 aa     0.945301        0.797339         2.76379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62241629     iterations=     5 aa     -1.05406       -0.651239         2.34237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89113402     iterations=    15 aa     0.444126        -2.92270        0.634768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16282701     iterations=     9 aa    -0.992264E-01    0.618317        0.438904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19927173     iterations=     6 aa     0.431513        -1.62929        0.290220    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04492868     iterations=    15 aa     0.785584       -0.253186         2.27801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62241629     iterations=     9 aa     -1.00722        0.750205E-01     1.22700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94487171     iterations=     8 aa      1.26240        -1.44249       -0.870906    
guidesymopt> BEST orientation guidesym value     -21.53324171     for aa     0.1394521284         1.017630230         1.330986515     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6753621     RMS=    0.7550148414E-02
guidesymcheck> mean and sd:         0.3303508161        0.3257407745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3808850869        1.3808850869       -3.1182793629
guidesymcheck> mean and sd:         0.3041838564        0.2887946191 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5415835146        2.3077487405       -3.8014688237
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74884 E=    -120.879218742034     steps=  128 RMS= 0.58067E-02 Markov E=    -121.675362068992     t=     4420.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74885 E=    -121.675995129802     steps=   58 RMS= 0.64039E-02 Markov E=    -121.675362068992     t=     4420.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74886 E=    -121.996251418321     steps=   94 RMS= 0.79741E-02 Markov E=    -121.675995129802     t=     4420.9
guidesymopt> initial guidesym value for identity orientation=    -19.88328527    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70653361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23256071     iterations=    11 aa     0.947153        -1.91334        -1.98683    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95924227     iterations=    12 aa      1.62444         2.26343        0.417273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48477300     iterations=    19 aa     -2.26635        0.387375        0.502215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29029665     iterations=     6 aa    -0.196635       -0.699730        -1.38200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25721798     iterations=    11 aa      1.24651         1.36591        0.876959E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.31105217     iterations=     7 aa     0.272687        0.965931         1.09935    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40351826     iterations=    11 aa      1.02013         1.93082        0.424163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08677208     iterations=    10 aa     -1.71272       -0.486779         2.14248    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29029665     iterations=    12 aa     0.595974       -0.373360         1.08630    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.31105217     iterations=    17 aa     -1.55812        -1.54521        0.932778E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22434368     iterations=     8 aa    -0.381216         1.39381        0.390196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24219835     iterations=    11 aa    -0.134535        -2.18082        -1.21111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04305316     iterations=     7 aa     0.751537        0.915776        -1.63492    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18913729     iterations=     8 aa      1.75707        0.165242E-01   -0.675341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33911299     iterations=    18 aa    -0.429835       -0.842027         1.47818    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40351826     iterations=     7 aa      2.30276       -0.466961        -1.00473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22434368     iterations=    11 aa      1.20292        -1.36461         1.01261    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.31105217     iterations=    11 aa     -2.23653       -0.335043       -0.606608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04077710     iterations=     9 aa      1.00990       -0.635442       -0.606306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44265820     iterations=    16 aa    -0.701561E-01   -0.950812        -1.49489    
guidesymopt> BEST orientation guidesym value     -21.31105217     for aa     0.2726866337        0.9659311728         1.099346361     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.9962514     RMS=    0.7974074739E-02
guidesymcheck> mean and sd:         0.3554565272        0.3034426889 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.2669596411        1.2669596411       -3.6238855590
guidesymcheck> mean and sd:         0.3255906817        0.2662270451 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.1649904647        1.4287548637       -3.7391724657
       9        1.3154212347        2.0424293446       -3.7833059436
guidesymcheck> suggest replacing atom        9 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74887 E=     -121.2049490826 steps=   94 RMS= 0.67291E-02                               t=     4421.0
guidesymcheck> suggest replacing atom        1 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74888 E=     -121.6592837139 steps=   62 RMS= 0.76416E-02                               t=     4421.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74889 E=    -121.203240876680     steps=   67 RMS= 0.61799E-02 Markov E=    -121.996251418321     t=     4421.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74890 E=    -121.489197696713     steps=   75 RMS= 0.65320E-02 Markov E=    -121.996251418321     t=     4421.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74891 E=    -121.997665780901     steps=   63 RMS= 0.33639E-02 Markov E=    -121.996251418321     t=     4421.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74892 E=    -120.463008465967     steps=  126 RMS= 0.64698E-02 Markov E=    -121.997665780901     t=     4421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74893 E=    -121.996688367606     steps=   54 RMS= 0.68185E-02 Markov E=    -121.997665780901     t=     4421.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74894 E=    -120.105582178968     steps=  193 RMS= 0.75315E-02 Markov E=    -121.996688367606     t=     4421.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74895 E=    -121.655858140109     steps=   61 RMS= 0.78326E-02 Markov E=    -121.996688367606     t=     4421.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74896 E=    -122.025644077680     steps=   68 RMS= 0.62440E-02 Markov E=    -121.996688367606     t=     4421.4
guidesymopt> initial guidesym value for identity orientation=    -19.66602434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39678803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15491088     iterations=    24 aa      1.71229        -2.18562        0.686831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93199847     iterations=     6 aa      1.51025        0.870572E-01    0.418591    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39678803     iterations=    10 aa      1.00768        0.902801E-01    -1.10174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95826917     iterations=     9 aa    -0.433118E-01    0.525236         2.28382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35181597     iterations=     5 aa      2.29519        0.128323       -0.775111    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.39678803     iterations=    14 aa      1.06638       -0.444748        -1.97106    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35181597     iterations=    10 aa      1.17943         1.85378        0.272440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76777722     iterations=     8 aa     -1.08227        -2.90645        0.456202    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.39678803     iterations=     9 aa      1.05912       -0.176622        -1.56260    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95826917     iterations=     8 aa     0.441392       -0.581287E-01    -1.22384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38320365     iterations=    13 aa     0.992208        0.619636         2.29049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95826917     iterations=    12 aa     -2.73298       -0.276933       -0.220943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60501952     iterations=    16 aa     0.421045         1.11805        -2.16214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82335630     iterations=     9 aa    -0.605602        -1.20859       -0.663118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35490741     iterations=    12 aa     0.822982E-01     2.52624       -0.408545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12378771     iterations=    11 aa      1.64261         1.37747        0.470050    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39678803     iterations=    11 aa     0.693200        0.659434        0.132233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35490741     iterations=     5 aa     -2.69022        0.189167        0.800036    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35181597     iterations=    12 aa    -0.262943         2.36567        0.981846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15491088     iterations=    16 aa    -0.598636E-02    0.572986        0.747003    
guidesymopt> BEST orientation guidesym value     -21.39678803     for aa      1.059121143       -0.1766223843        -1.562602045     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0256441     RMS=    0.6243959850E-02
guidesymcheck> mean and sd:         0.3647727914        0.3694708217 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.9604669397        1.9604669397       -3.7890332544
guidesymcheck> mean and sd:         0.3308933544        0.2965549570 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4838881538        3.4443550935       -3.7890332544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74897 E=    -120.834516209042     steps=   69 RMS= 0.54955E-02 Markov E=    -122.025644077680     t=     4421.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74898 E=    -120.753410536567     steps=  113 RMS= 0.70637E-02 Markov E=    -122.025644077680     t=     4421.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74899 E=    -122.326304155566     steps=   81 RMS= 0.65998E-02 Markov E=    -122.025644077680     t=     4421.6
guidesymopt> initial guidesym value for identity orientation=    -19.97316192    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74113606    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28190613     iterations=     9 aa     -1.60508        0.681916         1.77901    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39700879     iterations=     9 aa     0.121790       -0.858131         1.05598    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.39585049     iterations=     8 aa     -1.17458        -1.88392        0.353494    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04694174     iterations=     7 aa     0.421304       -0.144921        -1.48146    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25119041     iterations=    11 aa     -1.07454       -0.751157E-01   -0.376168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74113606     iterations=    21 aa     -1.06040       -0.708184         2.44329    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44697418     iterations=    12 aa     0.900371        -1.10865         2.70776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24527394     iterations=     8 aa      1.10610         1.55445        0.162829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04788158     iterations=     7 aa    -0.297114        0.165306        -2.58617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.39585049     iterations=    10 aa      1.52197        -2.25247         1.38076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25119041     iterations=    11 aa    -0.826815       -0.730362        0.801744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28207378     iterations=    12 aa     -1.85283        0.321583       -0.516419    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16136275     iterations=    10 aa      1.28006        -1.26766        0.412999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47669810     iterations=    12 aa      1.73193         2.12086        -1.25357    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74113606     iterations=    17 aa    -0.734392        -2.37455        -1.13215    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11230179     iterations=    12 aa      1.50174         2.76954        0.346227    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39585049     iterations=     8 aa     0.193657        0.997928         1.25652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34604114     iterations=    11 aa    -0.600711        -2.84875         1.49598    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74113606     iterations=    13 aa    -0.187820        0.983395        -1.13626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11230179     iterations=     9 aa      2.95348       -0.616140E-01    0.185569    
guidesymopt> BEST orientation guidesym value     -21.39585049     for aa     -1.174579594        -1.883924645        0.3534936018     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.3263042     RMS=    0.6599811699E-02
guidesymcheck> mean and sd:         0.3395681139        0.2868254949 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4176575407        1.4176575407       -3.7839243698
guidesymcheck> mean and sd:         0.3546345627        0.3133565083 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.3264936872        1.6016327412       -3.6057283591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74900 E=    -122.325102701862     steps=   88 RMS= 0.77934E-02 Markov E=    -122.326304155566     t=     4421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74901 E=    -122.325952470482     steps=   58 RMS= 0.71383E-02 Markov E=    -122.325102701862     t=     4421.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74902 E=    -120.341337772460     steps=  115 RMS= 0.75788E-02 Markov E=    -122.325952470482     t=     4421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74903 E=    -121.542751117569     steps=   55 RMS= 0.54479E-02 Markov E=    -122.325952470482     t=     4421.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74904 E=    -120.863453008930     steps=   70 RMS= 0.72718E-02 Markov E=    -122.325952470482     t=     4421.9
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74905 E=    -122.326859698626     steps=   53 RMS= 0.59929E-02 Markov E=    -122.325952470482     t=     4421.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74906 E=    -120.979500933092     steps=  146 RMS= 0.60436E-02 Markov E=    -122.326859698626     t=     4422.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74907 E=    -121.299674472934     steps=   91 RMS= 0.76571E-02 Markov E=    -122.326859698626     t=     4422.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74908 E=    -121.904082314872     steps=   65 RMS= 0.72845E-02 Markov E=    -122.326859698626     t=     4422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74909 E=    -122.326015003240     steps=   65 RMS= 0.72608E-02 Markov E=    -122.326859698626     t=     4422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74910 E=    -122.327194699580     steps=   57 RMS= 0.54588E-02 Markov E=    -122.326015003240     t=     4422.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74911 E=    -120.177903675973     steps=  215 RMS= 0.76502E-02 Markov E=    -122.327194699580     t=     4422.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74912 E=    -120.825085743990     steps=  100 RMS= 0.37843E-02 Markov E=    -122.327194699580     t=     4422.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74913 E=    -121.497510068202     steps=  103 RMS= 0.73450E-02 Markov E=    -122.327194699580     t=     4422.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74914 E=    -119.632661033813     steps=   78 RMS= 0.75195E-02 Markov E=    -122.327194699580     t=     4422.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74915 E=    -122.326934759658     steps=   67 RMS= 0.54749E-02 Markov E=    -122.327194699580     t=     4422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74916 E=    -122.326366192442     steps=   66 RMS= 0.71373E-02 Markov E=    -122.326934759658     t=     4422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74917 E=    -118.877664659165     steps=  110 RMS= 0.70130E-02 Markov E=    -122.326366192442     t=     4422.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74918 E=    -120.924911413763     steps=   96 RMS= 0.77739E-02 Markov E=    -122.326366192442     t=     4422.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74919 E=    -121.696069342844     steps=   99 RMS= 0.69206E-02 Markov E=    -122.326366192442     t=     4422.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74920 E=    -122.325700818916     steps=   60 RMS= 0.75880E-02 Markov E=    -122.326366192442     t=     4422.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74921 E=    -121.638513063326     steps=  152 RMS= 0.75827E-02 Markov E=    -122.325700818916     t=     4422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74922 E=    -122.326049185529     steps=   77 RMS= 0.78685E-02 Markov E=    -122.325700818916     t=     4422.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74923 E=    -120.486824337721     steps=  138 RMS= 0.70377E-02 Markov E=    -122.326049185529     t=     4422.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74924 E=    -122.326713883870     steps=   59 RMS= 0.49728E-02 Markov E=    -122.326049185529     t=     4423.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74925 E=    -120.937663352099     steps=  121 RMS= 0.70156E-02 Markov E=    -122.326713883870     t=     4423.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74926 E=    -122.325930480242     steps=   64 RMS= 0.67314E-02 Markov E=    -122.326713883870     t=     4423.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74927 E=    -120.875028899703     steps=   63 RMS= 0.72681E-02 Markov E=    -122.325930480242     t=     4423.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74928 E=    -121.705692365135     steps=   56 RMS= 0.51857E-02 Markov E=    -122.325930480242     t=     4423.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74929 E=    -122.326917517139     steps=  121 RMS= 0.51467E-02 Markov E=    -122.325930480242     t=     4423.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74930 E=    -121.753523798086     steps=   80 RMS= 0.60110E-02 Markov E=    -122.326917517139     t=     4423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74931 E=    -121.078438730328     steps=   90 RMS= 0.53827E-02 Markov E=    -122.326917517139     t=     4423.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74932 E=    -121.486449503872     steps=   84 RMS= 0.69546E-02 Markov E=    -122.326917517139     t=     4423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74933 E=    -121.558310756189     steps=   65 RMS= 0.54714E-02 Markov E=    -122.326917517139     t=     4423.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74934 E=    -120.613575639995     steps=  133 RMS= 0.62782E-02 Markov E=    -122.326917517139     t=     4423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74935 E=    -122.326525745547     steps=   65 RMS= 0.74779E-02 Markov E=    -122.326917517139     t=     4423.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74936 E=    -122.326361853555     steps=   75 RMS= 0.63590E-02 Markov E=    -122.326525745547     t=     4423.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74937 E=    -121.895917516467     steps=   57 RMS= 0.71214E-02 Markov E=    -122.326361853555     t=     4423.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74938 E=    -121.906794034050     steps=  146 RMS= 0.74651E-02 Markov E=    -122.326361853555     t=     4423.7
guidesymopt> initial guidesym value for identity orientation=    -19.97180520    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80475455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64532941     iterations=     9 aa    -0.920114         2.10742       -0.592011    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50862552     iterations=     8 aa     0.735353         2.47952       -0.676319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71925293     iterations=     7 aa     0.841529         2.07583        0.491808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36866996     iterations=     8 aa     -1.28127       -0.708654        0.548496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64532941     iterations=    17 aa     0.358468       -0.892039        -1.08058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58249878     iterations=    16 aa    -0.390821       -0.757324       -0.801088E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98466466     iterations=     8 aa    -0.412058       -0.307237         2.37889    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22079202     iterations=     6 aa    -0.893787        -1.21357        -1.72916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50862552     iterations=    14 aa     -2.71165       -0.389827        0.913059    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26219330     iterations=    10 aa     0.842042        0.445894       -0.370933    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66255982     iterations=    14 aa     0.923146         2.30873        -1.17880    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54970336     iterations=     9 aa      1.26766        0.345456        -1.46960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42973403     iterations=     9 aa      2.85220        -1.00095        0.883127    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53330136     iterations=    26 aa     0.344540         1.45743        -1.86698    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44884242     iterations=    11 aa      1.76043       -0.887491         1.50751    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40180450     iterations=     7 aa      1.51948        0.740729        0.235713    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26219330     iterations=    12 aa     -1.89453         1.97250        -1.39682    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42973403     iterations=    10 aa     0.416148        0.413552       -0.850927    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15693615     iterations=    11 aa     0.429177         1.01652        -1.18041    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80475455     iterations=    11 aa      2.27043        0.822604        0.991989    
guidesymopt> BEST orientation guidesym value     -21.26219330     for aa     -1.894526656         1.972504204        -1.396819871     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9067940     RMS=    0.7465128110E-02
guidesymcheck> mean and sd:         0.3858600950        0.3007128105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.2939569906        1.2939569906       -3.7343098965
guidesymcheck> mean and sd:         0.3864379191        0.2941232077 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74939 E=    -122.027888961046     steps=   75 RMS= 0.73216E-02 Markov E=    -121.906794034050     t=     4423.8
guidesymopt> initial guidesym value for identity orientation=    -19.92118472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80489609    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80489609     iterations=     8 aa     0.229485         1.14294        -2.11419    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39167089     iterations=     7 aa     0.753557E-01     1.42877       -0.168203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48546323     iterations=    16 aa     -1.23807        0.223766        0.880308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48546323     iterations=    21 aa      1.57579         2.09389         1.81215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14236445     iterations=    10 aa      1.07876         1.76261        -1.25452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21071104     iterations=    16 aa     0.909132E-01    0.430115         1.90034    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62193499     iterations=     7 aa     -2.30675       -0.702464        0.918085    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58819485     iterations=    10 aa     0.442872E-01    -1.03921        -1.32097    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14236445     iterations=     7 aa      1.33233       -0.503550         1.38348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39642126     iterations=     7 aa     -1.48730        0.406521       -0.901590    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39642126     iterations=    17 aa    -0.308221        -1.72716         1.72169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21071104     iterations=    12 aa     -2.04011        -1.89319        0.180591    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80489609     iterations=     7 aa     -1.14346        -2.42068        -1.33504    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03330207     iterations=    11 aa    -0.594728         2.95325        0.141257    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39167089     iterations=     8 aa      1.99285        0.211664        -2.30765    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47806337     iterations=    15 aa     0.609889         1.02818       -0.188359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39167089     iterations=    12 aa     0.747166        -1.57994        0.579377    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21071104     iterations=    11 aa    -0.163786        0.527818         2.89579    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62193499     iterations=     6 aa     0.779095         1.13498         2.80922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14383360     iterations=     9 aa    -0.857633E-01    -1.41356        0.817188    
guidesymopt> BEST orientation guidesym value     -20.80489609     for aa      2.258643578       -0.1938228382        0.5721263529     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0278890     RMS=    0.7321621846E-02
guidesymcheck> mean and sd:         0.4317454109        0.3230353581 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.6911513695        1.6911513695       -3.9209272248
guidesymcheck> mean and sd:         0.4528202212        0.3936925765 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.7908996692        2.1122413390       -3.7282260094
      49        2.3481265530        3.1127303667       -3.8021859704
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74940 E=     -122.0285433778 steps=   36 RMS= 0.78865E-02                               t=     4423.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74941 E=     -121.0093475600 steps=   69 RMS= 0.62533E-02                               t=     4423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74942 E=    -121.132404347972     steps=  112 RMS= 0.65904E-02 Markov E=    -122.027888961046     t=     4423.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74943 E=    -122.028206398028     steps=   77 RMS= 0.70646E-02 Markov E=    -122.027888961046     t=     4424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74944 E=    -121.789373218145     steps=   99 RMS= 0.65588E-02 Markov E=    -122.028206398028     t=     4424.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74945 E=    -121.114487600203     steps=   53 RMS= 0.73226E-02 Markov E=    -122.028206398028     t=     4424.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74946 E=    -120.605412311329     steps=   98 RMS= 0.71656E-02 Markov E=    -122.028206398028     t=     4424.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74947 E=    -120.039407323595     steps=  141 RMS= 0.66108E-02 Markov E=    -122.028206398028     t=     4424.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74948 E=    -120.902767659739     steps=   69 RMS= 0.68171E-02 Markov E=    -122.028206398028     t=     4424.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74949 E=    -122.028870054775     steps=   76 RMS= 0.54840E-02 Markov E=    -122.028206398028     t=     4424.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74950 E=    -120.367390672235     steps=   57 RMS= 0.72419E-02 Markov E=    -122.028870054775     t=     4424.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74951 E=    -121.962070523394     steps=  112 RMS= 0.64483E-02 Markov E=    -122.028870054775     t=     4424.4
guidesymopt> initial guidesym value for identity orientation=    -20.08264913    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15946533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27470148     iterations=    10 aa     0.787730        0.570580        -1.14122    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49482897     iterations=    13 aa      1.65319         1.47943        0.307569E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27592376     iterations=    14 aa     -2.68200       -0.602636       -0.618017    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90198585     iterations=     8 aa     0.670981         1.08521        -2.50418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15993767     iterations=    15 aa    -0.140389       -0.148042        0.448195    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82919186     iterations=    15 aa     0.821520         1.20704        -2.76898    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15946533     iterations=     9 aa    -0.531933        -2.24610        0.728804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23386611     iterations=    12 aa    -0.980463        -1.23346        0.958421    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48710545     iterations=     9 aa      2.09862         1.84797       -0.994615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24701695     iterations=    11 aa    -0.824201E-01   -0.456401        -3.06493    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.15946533     iterations=     9 aa     -2.06146       -0.830730       -0.312128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54024874     iterations=     8 aa      2.01773         1.59377         1.74105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42132236     iterations=     9 aa     -2.29098         1.45821         1.24587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54024874     iterations=     9 aa     0.568718        -1.90692       -0.538738    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19465179     iterations=    13 aa      1.25944       -0.391471       -0.737183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36067941     iterations=    14 aa    -0.233557        -1.68879       -0.273342    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50638735     iterations=     9 aa      1.68800        -1.66507        -1.17129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54024874     iterations=    21 aa      1.98973         1.67201         1.76074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90198585     iterations=    12 aa     -1.44862        -2.25731        -1.32411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50638735     iterations=     6 aa    -0.387875        -1.13679         1.74031    
guidesymopt> BEST orientation guidesym value     -21.15946533     for aa     0.7142263494        0.6065519341        0.7353984819E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9620705     RMS=    0.6448291835E-02
guidesymcheck> mean and sd:         0.4070809316        0.3017953824 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3817374120        0.2623711579 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.2454047948        2.0983365189       -3.6952942941
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74952 E=    -121.962618798493     steps=   95 RMS= 0.67406E-02 Markov E=    -121.962070523394     t=     4424.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74953 E=    -120.340168675530     steps=  133 RMS= 0.62735E-02 Markov E=    -121.962618798493     t=     4424.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74954 E=    -120.913423313833     steps=   98 RMS= 0.60857E-02 Markov E=    -121.962618798493     t=     4424.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74955 E=    -119.773874802545     steps=   72 RMS= 0.62691E-02 Markov E=    -121.962618798493     t=     4424.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74956 E=    -121.646479463626     steps=   69 RMS= 0.59702E-02 Markov E=    -121.962618798493     t=     4424.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.98249061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77856976    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11665888     iterations=    10 aa     -1.46063        0.770348        -1.21143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29174864     iterations=    10 aa    -0.160468E-01    -1.23011        -2.21505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97358268     iterations=     6 aa    -0.106523       -0.377661        -2.88757    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.09700621     iterations=    14 aa      1.00073        -2.38034         1.26216    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86033476     iterations=     9 aa    -0.492732        0.371269        -1.35923    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98175879     iterations=     8 aa    -0.212633       -0.419325E-01    -1.61299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02419697     iterations=    10 aa    -0.440591        0.287680         1.71779    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50393357     iterations=     9 aa      1.06969       -0.123153E-01     1.43272    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02068385     iterations=    12 aa     -1.35131       -0.670119E-01    0.540938    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02010697     iterations=    13 aa      1.91939         2.44413        0.309849    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50393357     iterations=     9 aa     0.479276E-01    -1.05462        -1.33480    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50393357     iterations=    13 aa     0.840763       -0.504301        0.469626    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79290981     iterations=     6 aa     0.299463        0.234083        0.490214    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77856976     iterations=    10 aa     -1.06468       -0.591807         2.32419    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50393357     iterations=     8 aa     0.886340       -0.436452        0.621421    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98175879     iterations=     9 aa    -0.230385       -0.700982E-03    -1.99463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17269433     iterations=    15 aa     0.956715        -1.48252        0.793775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50393357     iterations=    16 aa     -2.10897        0.700981        0.535656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86033476     iterations=     9 aa      1.60590         2.18941        0.613765    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17269433     iterations=     8 aa    -0.765990         1.28423        0.817659    
guidesymopt> BEST orientation guidesym value     -21.09700621     for aa      1.000731788        -2.380343099         1.262160116     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6464795     RMS=    0.5970184558E-02
guidesymcheck> mean and sd:         0.3655505673        0.2617113177 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.2858288728        1.2858288728       -3.7405418286
guidesymcheck> mean and sd:         0.3877016945        0.2938758883 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74957 E=    -120.323361168543     steps=  106 RMS= 0.62350E-02 Markov E=    -121.646479463626     t=     4424.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74958 E=    -121.007163333486     steps=   72 RMS= 0.62884E-02 Markov E=    -121.646479463626     t=     4424.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74959 E=    -120.226855776238     steps=  120 RMS= 0.78508E-02 Markov E=    -121.646479463626     t=     4424.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74960 E=    -121.350634647224     steps=   70 RMS= 0.56337E-02 Markov E=    -121.646479463626     t=     4424.9
guidesymopt> initial guidesym value for identity orientation=    -20.00805729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65732546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78315152     iterations=    12 aa     -1.55678        -2.27754        0.339883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18674207     iterations=    24 aa     0.557120E-01   -0.688479       -0.804119    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65732546     iterations=    13 aa     0.877071         1.05560        -2.76091    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18674207     iterations=    12 aa     0.683793       -0.255560         1.37037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10429728     iterations=     7 aa     -1.59906       -0.722309        0.945900E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11182123     iterations=    10 aa     0.829122        -2.38814         1.19719    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92555165     iterations=    13 aa     -2.06031       -0.988997         1.65501    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09601271     iterations=     8 aa    -0.565601       -0.880922         1.27656    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88236613     iterations=     9 aa     -1.27391        0.502909       -0.192290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38150143     iterations=    11 aa     0.770834       -0.513339        0.172793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98587694     iterations=     7 aa    -0.208131E-01    0.579479        0.361051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08938680     iterations=     7 aa      1.42024        0.958469        -1.31637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88236613     iterations=     6 aa     -1.02714        0.976476       -0.832292    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65732546     iterations=    19 aa    -0.416482        -2.42228        -1.03743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03620265     iterations=    10 aa    -0.522862E-01    0.172483E-01    -1.03998    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11182123     iterations=     7 aa     0.983107        0.150431        -1.04719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18674207     iterations=     9 aa    -0.387194       -0.694604        -1.92718    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14801083     iterations=    11 aa     -2.17014       -0.459909        -1.94172    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26363612     iterations=    22 aa    -0.839998       -0.402603        -1.20786    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12922132     iterations=    13 aa      1.03551         1.46606         1.21286    
guidesymopt> BEST orientation guidesym value     -21.11182123     for aa     0.9831074876        0.1504312415        -1.047193086     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3506346     RMS=    0.5633732923E-02
guidesymcheck> mean and sd:         0.3832906802        0.2929063697 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3649171495        0.2620599857 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74961 E=    -119.577780176799     steps=   88 RMS= 0.60485E-02 Markov E=    -121.350634647224     t=     4425.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74962 E=    -118.673720655666     steps=  129 RMS= 0.69390E-02 Markov E=    -121.350634647224     t=     4425.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74963 E=    -121.645949143488     steps=  103 RMS= 0.75294E-02 Markov E=    -121.350634647224     t=     4425.1
guidesymopt> initial guidesym value for identity orientation=    -19.98195584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.99695450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94282178     iterations=     8 aa    -0.468907        0.235346        0.493104    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32998856     iterations=    14 aa     0.675752E-02     2.46292        -1.30225    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20782483     iterations=     8 aa    -0.373108       -0.870992        -1.24686    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51267716     iterations=    13 aa    -0.126069         1.15061        -1.62149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17355110     iterations=    19 aa      1.83957        0.472770        -1.81645    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13672629     iterations=    10 aa      1.83687         1.52791         1.85080    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39768528     iterations=    12 aa     -1.03646        -1.11934        -3.08175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10658727     iterations=     6 aa     0.357274        -2.24657        0.556868    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19137700     iterations=    19 aa     -2.67967       -0.423906        0.925841    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39768528     iterations=    10 aa     -2.06660        0.866139        0.200883    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36406167     iterations=    10 aa     -1.01191       -0.933252E-01    -2.00175    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52849197     iterations=    11 aa    -0.945404        0.692447E-01     1.14836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17218827     iterations=     9 aa      1.88021        -2.10062        0.695567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13672629     iterations=     5 aa    -0.108376         1.42216        -1.20146    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82500541     iterations=     9 aa     -1.79307        0.544483        -1.88177    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89818616     iterations=     8 aa    -0.811788         1.71234       -0.487607E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37670857     iterations=    17 aa     -2.14817       -0.608842       -0.497764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17218827     iterations=     8 aa     0.137113        -2.63263        0.303014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15136388     iterations=    11 aa      1.23870        -1.49947       -0.280435E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19505450     iterations=    13 aa    -0.419985         1.37410        0.331979    
guidesymopt> BEST orientation guidesym value     -21.37670857     for aa     -2.148172112       -0.6088416234       -0.4977638026     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6459491     RMS=    0.7529421428E-02
guidesymcheck> mean and sd:         0.3412015777        0.2859735334 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3333643781        1.3333643781       -3.7733632146
guidesymcheck> mean and sd:         0.3742265560        0.3453587671 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7225937519        3.0559581300       -3.7733632146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74964 E=    -120.141662454705     steps=   58 RMS= 0.79431E-02 Markov E=    -121.645949143488     t=     4425.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74965 E=    -121.636685865011     steps=   80 RMS= 0.72955E-02 Markov E=    -121.645949143488     t=     4425.3
guidesymopt> initial guidesym value for identity orientation=    -19.89239000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30964870    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96306417     iterations=    10 aa    -0.259040       -0.197468         2.94738    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30964870     iterations=     9 aa     0.188438E-01     1.05702         1.53928    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04580175     iterations=    13 aa      1.08383        0.932976        0.597618    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60233080     iterations=    13 aa     -1.06773       -0.472617         1.76911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65550941     iterations=    22 aa    -0.973837        0.121309         1.12785    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40569791     iterations=     9 aa     0.922970        0.738901         2.30645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15507398     iterations=     8 aa      1.88298       -0.735763         1.88071    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35405707     iterations=     8 aa    -0.366847       -0.779231       -0.460851E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03278421     iterations=    10 aa     -2.66680       -0.905635       -0.123124    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17843867     iterations=     6 aa    -0.830714        -2.09209        -1.31793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16567127     iterations=    11 aa     0.474022       -0.352159        0.718867    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30964870     iterations=    10 aa     -2.21503         1.28592        -1.23787    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.30964870     iterations=    16 aa      1.03259       -0.377491E-01    -1.37865    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30964870     iterations=     7 aa     0.501439        -2.40906         1.09841    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40552815     iterations=     9 aa     -1.04022       -0.169347        -1.15775    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91925349     iterations=    12 aa      1.71871         2.51597        0.146897E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.30964870     iterations=    12 aa     -1.19349        -1.86638        0.321667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17278913     iterations=    22 aa      2.24068        -1.81909        0.757045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65550941     iterations=     7 aa     0.649866        -2.18987       -0.593542    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03278421     iterations=     8 aa     0.162953        0.307386        0.977829    
guidesymopt> BEST orientation guidesym value     -21.30964870     for aa     -2.215028491         1.285915503        -1.237872432     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6366859     RMS=    0.7295452653E-02
guidesymcheck> mean and sd:         0.3550867393        0.2979794498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4662774579        1.4662774579       -3.7472405275
guidesymcheck> mean and sd:         0.3782535161        0.3252397287 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4537808951        2.9200583530       -3.7472405275
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74966 E=    -121.101642364335     steps=   89 RMS= 0.60426E-02 Markov E=    -121.636685865011     t=     4425.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74967 E=    -121.627058496918     steps=   62 RMS= 0.72940E-02 Markov E=    -121.636685865011     t=     4425.4
guidesymopt> initial guidesym value for identity orientation=    -19.88967205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.38051466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35898671     iterations=     7 aa      1.06229        0.263732         1.10505    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.38051466     iterations=     9 aa     -2.16333         1.46289        -1.28356    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38051466     iterations=    13 aa     0.274005        -2.40204         1.01098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67403904     iterations=    13 aa     0.416925        -2.28125       -0.699759    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.38051466     iterations=    16 aa     0.395961        0.883840        0.796539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97936446     iterations=     6 aa     0.852688E-01    0.262657        -2.22413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67403904     iterations=     9 aa     -1.04559       -0.358317         1.95230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80703791     iterations=    15 aa    -0.337923        0.517643        -1.98561    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38051466     iterations=    14 aa     0.871018        0.388667       -0.551971    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33284110     iterations=     8 aa     -2.22208        -1.28513         1.36876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43431610     iterations=    14 aa    -0.327461         2.37559       -0.886148    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67403904     iterations=    13 aa     0.231885         1.07409        -1.92286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23004683     iterations=    13 aa     -2.50931        0.172231        -2.14814    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67403904     iterations=    11 aa      1.96538        -1.06341        0.261948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45405928     iterations=     7 aa      2.22613        -1.30524        -1.37740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23240556     iterations=    18 aa     -1.56217         1.71489        0.421046    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35898671     iterations=     9 aa     -1.35097        -2.20539         1.44406    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35898671     iterations=    12 aa     0.620329       -0.899064        -1.08582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61451798     iterations=    12 aa     0.381125         1.28980        -2.33161    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.38051466     iterations=     9 aa     -1.29748        -1.79211        0.251853    
guidesymopt> BEST orientation guidesym value     -21.38051466     for aa     0.3959611072        0.8838397541        0.7965391808     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6270585     RMS=    0.7293988682E-02
guidesymcheck> mean and sd:         0.3698290576        0.3246401646 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3479637246        0.2998000365 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4669209015        2.7883594735       -3.7376095350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74968 E=    -121.550522440074     steps=   70 RMS= 0.78876E-02 Markov E=    -121.627058496918     t=     4425.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74969 E=    -121.051337859418     steps=  109 RMS= 0.57418E-02 Markov E=    -121.627058496918     t=     4425.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74970 E=    -121.074598628016     steps=  104 RMS= 0.64572E-02 Markov E=    -121.627058496918     t=     4425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74971 E=    -121.102844842731     steps=   69 RMS= 0.77832E-02 Markov E=    -121.627058496918     t=     4425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74972 E=    -121.626670126931     steps=   65 RMS= 0.75168E-02 Markov E=    -121.627058496918     t=     4425.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74973 E=    -119.818936968071     steps=  101 RMS= 0.63243E-02 Markov E=    -121.626670126931     t=     4425.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74974 E=    -121.016747109852     steps=   76 RMS= 0.76113E-02 Markov E=    -121.626670126931     t=     4425.7
guidesymopt> initial guidesym value for identity orientation=    -20.04175951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46291214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11482724     iterations=     7 aa    -0.296805E-01   -0.559077         2.63389    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62605028     iterations=     8 aa     -1.20744         1.85059       -0.719738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88868102     iterations=    18 aa      1.70678         2.00771        -1.45230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04795284     iterations=    14 aa      1.96959        -1.06806        0.324358    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34473130     iterations=    16 aa      1.80855        0.388044        -2.28020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.22536355     iterations=    12 aa    -0.987180       -0.178159        -1.13527    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88868102     iterations=    12 aa     0.472293       -0.910058       -0.457183    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.46291214     iterations=    13 aa     -1.57914        -1.51625        0.645148E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04795284     iterations=    20 aa     -1.06720       -0.319722         1.98596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34473130     iterations=     8 aa     0.343370        -1.75675        0.163253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10126181     iterations=    16 aa      1.21549        -2.11158        -1.50613    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04795284     iterations=    20 aa      1.23857         2.91280         1.45101    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49353381     iterations=     6 aa     -1.19775         1.34212         2.44568    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.46291214     iterations=    11 aa     -2.21375       -0.408830       -0.582826    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41908082     iterations=    10 aa     -1.67343         1.30888        -1.35464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06010023     iterations=     8 aa     0.392919        -2.60775        -1.44957    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25274214     iterations=     9 aa     0.965826         1.64859         2.03556    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11482724     iterations=    11 aa    -0.406067        0.117197       -0.901325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88868102     iterations=    13 aa     0.852027       -0.570471        0.458521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62605028     iterations=    14 aa     0.304039        -1.13304        -1.68717    
guidesymopt> BEST orientation guidesym value     -21.46291214     for aa     0.2970317013        0.9566396638         1.033617791     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0167471     RMS=    0.7611308584E-02
guidesymcheck> mean and sd:         0.3860640472        0.3221048407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3770313125        1.3770313125       -3.7705348831
guidesymcheck> mean and sd:         0.3838697808        0.3344357704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8250262332        3.2020575457       -3.7705348831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74975 E=    -119.739379077502     steps=  133 RMS= 0.72434E-02 Markov E=    -121.016747109852     t=     4425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74976 E=    -120.390321651546     steps=  102 RMS= 0.73467E-02 Markov E=    -121.016747109852     t=     4425.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74977 E=    -120.930549386375     steps=  115 RMS= 0.69688E-02 Markov E=    -121.016747109852     t=     4426.0
guidesymopt> initial guidesym value for identity orientation=    -19.96797945    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39599819    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44875478     iterations=     7 aa    -0.853880        -1.69053       -0.792083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08278577     iterations=    18 aa     -1.05367        0.828454E-02    -1.42429    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30488547     iterations=    11 aa      1.84192        0.267877        -1.12402    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39599819     iterations=    13 aa      2.28375        -1.89829         1.48245    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39599819     iterations=    17 aa     -1.69132        -1.40687        0.148327E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08278577     iterations=    11 aa    -0.426172       -0.877834        0.643561    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89955417     iterations=    11 aa     0.509661        -2.22983       -0.595172    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07505365     iterations=    12 aa      2.74281        0.263009       -0.273342E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64228816     iterations=    10 aa     0.176812         2.27999        0.482852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40984899     iterations=     7 aa      1.04047        -1.70109       -0.153344    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08278577     iterations=    17 aa    -0.704369       -0.648502       -0.468773E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54630980     iterations=    11 aa     -2.13907        -1.37389       -0.399775    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39599819     iterations=    16 aa     -2.27259       -0.192137       -0.651900    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39599819     iterations=    18 aa      1.02738       -0.633647        -2.23758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08278577     iterations=    18 aa     -1.19752         2.28373         1.28355    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.39599819     iterations=    10 aa      2.19738        -1.95275         1.47633    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39599819     iterations=     7 aa    -0.604509         1.13806         2.48499    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.39599819     iterations=    19 aa    -0.882470        -2.07381        0.537750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87698972     iterations=     7 aa      1.19501        0.543741         2.28370    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54630980     iterations=    20 aa     0.812957       -0.101511        -2.26676    
guidesymopt> BEST orientation guidesym value     -21.39599819     for aa     -1.691323878        -1.406872481        0.1483269048E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9305494     RMS=    0.6968825132E-02
guidesymcheck> mean and sd:         0.3773467529        0.3118208170 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.8298103701        1.8298103701       -3.7569022920
guidesymcheck> mean and sd:         0.4024755528        0.3329305781 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.6814251965        3.5112355666       -3.7569022920
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74978 E=    -120.003111438137     steps=  111 RMS= 0.70887E-02 Markov E=    -120.930549386375     t=     4426.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74979 E=    -120.732382537144     steps=   61 RMS= 0.71750E-02 Markov E=    -120.930549386375     t=     4426.1
guidesymopt> initial guidesym value for identity orientation=    -20.17425544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.52754939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43209119     iterations=    20 aa     -1.05947         2.23354        0.345607    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52754939     iterations=    12 aa     0.955286E-01     1.04774         1.50370    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31926812     iterations=     8 aa      1.43921        -1.36172        -1.76329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96687614     iterations=    10 aa     0.448662         1.16411        -2.41111    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96687614     iterations=    13 aa      2.27702       -0.116226        0.605100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49378671     iterations=     9 aa    -0.580796        0.983864        -2.48863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13542268     iterations=    10 aa    -0.997571       -0.101856        -1.22558    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.52754939     iterations=    11 aa     -2.25857       -0.215327       -0.621432    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89204654     iterations=    17 aa      3.25461        0.548364        -1.55982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49117271     iterations=    10 aa      1.87532       -0.418247        0.715874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.13542268     iterations=     8 aa     0.623074E-01    -1.05138         1.58593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49117271     iterations=     8 aa      1.68408         1.88617         1.88950    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37741681     iterations=     7 aa    -0.179438        -1.64433       -0.854905E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43209119     iterations=     8 aa     -2.42221         1.14678        0.863027    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.52754939     iterations=     7 aa    -0.235749         1.13211         2.03141    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37741681     iterations=    11 aa     -1.42063        0.979145         1.59681    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31039238     iterations=    17 aa    -0.154396        0.434204         2.59914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52432294     iterations=     8 aa      1.96205         1.89195         1.82400    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49873372     iterations=    10 aa     0.685759       -0.121884E-01     1.98772    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13354954     iterations=     8 aa      1.34662         2.88359        0.347602    
guidesymopt> BEST orientation guidesym value     -21.52754939     for aa     0.9552862807E-01     1.047742911         1.503701307     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7323825     RMS=    0.7175027169E-02
guidesymcheck> mean and sd:         0.3980899018        0.3364824928 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6297891650        1.6297891650       -3.7599435528
guidesymcheck> mean and sd:         0.3691446171        0.3120809650 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8536754945        3.4834646596       -3.7599435528
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74980 E=    -118.691728736538     steps=   96 RMS= 0.78438E-02 Markov E=    -120.732382537144     t=     4426.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74981 E=    -120.738882811762     steps=   56 RMS= 0.79878E-02 Markov E=    -120.732382537144     t=     4426.2
guidesymopt> initial guidesym value for identity orientation=    -20.08977859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.46715647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47441511     iterations=    20 aa      1.05854       -0.939497        -1.07238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.99793511     iterations=    18 aa     -1.05999        0.667287        -2.40166    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.46715647     iterations=    17 aa    -0.198290         1.12643         1.97853    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47441511     iterations=     9 aa      1.12165        0.932002         1.30456    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.46715647     iterations=     8 aa     -2.19555         1.23874        -1.18851    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84893825     iterations=    11 aa      1.00670        0.358046         1.76192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28646815     iterations=    13 aa    -0.466020        0.175139       -0.775146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10722703     iterations=    10 aa    -0.955642       -0.831113         2.36154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84893825     iterations=    15 aa     0.977431        0.621058         2.15992    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62456412     iterations=    10 aa     0.605404         1.28168         2.69087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99793511     iterations=    15 aa    -0.768531       -0.542211       -0.280267    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99793511     iterations=     9 aa    -0.334332       -0.908271        0.835553    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.46715647     iterations=     8 aa    -0.895408        -2.06789        0.555311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48749528     iterations=    11 aa      2.20916        0.270706         1.29847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33324178     iterations=     8 aa     0.257995        -1.23362       -0.344878    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.46715647     iterations=    14 aa     -1.33947        -1.75965        0.291603    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10722703     iterations=    10 aa      1.06014        -1.97145       -0.538863    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58111644     iterations=     8 aa     -1.03706        -2.28649        0.796949E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55567215     iterations=    13 aa     -1.36635       -0.951202         2.18831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99793511     iterations=    26 aa     -1.36207         2.25858         1.30197    
guidesymopt> BEST orientation guidesym value     -21.46715647     for aa     0.5018020235E-01     1.063971031         1.584333303     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7388828     RMS=    0.7987784446E-02
guidesymcheck> mean and sd:         0.4189916997        0.3657132935 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      50        1.5626155217        1.5626155217       -3.6285684463
      55        1.6754424345        1.6754424345       -3.7768503154
guidesymcheck> suggest replacing atom       55 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74982 E=     -119.6281957093 steps=   81 RMS= 0.79433E-02                               t=     4426.3
guidesymcheck> suggest replacing atom       50 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74983 E=     -121.5455755272 steps=  139 RMS= 0.78210E-02                               t=     4426.4
guidesymcheck> mean and sd:         0.4015772189        0.3743982322 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.8634861174        3.5389285519       -3.8067983808
      10        2.0119566352        2.8052774725       -3.9542116528
guidesymcheck> suggest replacing atom       10 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74984 E=     -120.6733313466 steps=   70 RMS= 0.79329E-02                               t=     4426.4
guidesymcheck> suggest replacing atom       55 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74985 E=     -120.6774054034 steps=  116 RMS= 0.77620E-02                               t=     4426.5
guidesymcheck> new minimum improves the energy from     -120.7388828     to     -121.5455755    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74986 E=    -121.078704414039     steps=   85 RMS= 0.69420E-02 Markov E=    -121.545575527193     t=     4426.5
guidesymopt> initial guidesym value for identity orientation=    -19.64663980    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29578241    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19775976     iterations=    13 aa     -1.81503        -1.40627       -0.668366    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97644234     iterations=    10 aa    -0.639045       -0.581484        0.806975    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44441937     iterations=     9 aa     0.433748         1.47893        -2.02433    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44441937     iterations=     8 aa     0.633220        -1.88548       -0.788430    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75398878     iterations=    15 aa    -0.823052        -1.12847         2.69627    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51539297     iterations=    14 aa     -1.07016        0.532679        -2.23306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43484116     iterations=     9 aa    -0.166400        -2.09268       -0.906527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13004661     iterations=    15 aa      1.10890        -1.87908         1.07658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70639082     iterations=     8 aa     0.568555         1.07304        -2.29648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51539297     iterations=    12 aa      2.25772        -1.28671        -1.25715    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04876268     iterations=    10 aa      2.28499        0.180420        -1.73074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04876268     iterations=    14 aa     -1.54217         1.36780         1.33178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14711379     iterations=    10 aa     0.612172         1.28540         1.48339    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96288624     iterations=    10 aa     0.724500        -2.09317        -2.01974    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.80881421     iterations=    10 aa      2.75576        -1.26318       -0.353453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51539297     iterations=     7 aa     0.516336        -1.08854         2.26503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29852822     iterations=     6 aa     0.778399       -0.280190        0.737961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90312469     iterations=    10 aa    -0.307301        -1.30004         1.92601    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13004661     iterations=    10 aa     0.252192E-01     1.16063        0.567265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44441937     iterations=    14 aa    -0.231381         1.32178        -1.27851    
guidesymopt> BEST orientation guidesym value     -20.75398878     for aa    -0.8230522866        -1.128469706         2.696272379     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5455755     RMS=    0.6942017049E-02
guidesymcheck> mean and sd:         0.4406014450        0.3340757372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5371853752        1.5371853752       -3.8786549272
guidesymcheck> mean and sd:         0.4454240878        0.3477502619 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5371853752        3.0743707505       -3.8786549272
      39        1.5413230164        2.1580944155       -3.5651456516
guidesymcheck> suggest replacing atom       39 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74987 E=     -120.7906676592 steps=  131 RMS= 0.79021E-02                               t=     4426.7
guidesymcheck> suggest replacing atom       28 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      74988 E=     -120.2168487010 steps=   62 RMS= 0.72258E-02                               t=     4426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74989 E=    -120.654736619818     steps=   94 RMS= 0.72222E-02 Markov E=    -121.545575527193     t=     4426.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74990 E=    -119.107350860028     steps=  195 RMS= 0.67832E-02 Markov E=    -121.545575527193     t=     4426.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74991 E=    -121.574495276641     steps=   90 RMS= 0.67192E-02 Markov E=    -121.545575527193     t=     4426.9
guidesymopt> initial guidesym value for identity orientation=    -19.71777596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88986879    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16375440     iterations=     8 aa     0.669142        0.201305        -1.93974    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96572128     iterations=    12 aa     0.591075        -1.54203        -1.88113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06024341     iterations=    10 aa     -1.00798       -0.841824       -0.284381    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49842076     iterations=    14 aa     0.394967       -0.854383       -0.967831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.88986879     iterations=    21 aa     -1.04212       -0.174116         1.31474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52944497     iterations=    19 aa     -1.07002        0.174821        -1.71074    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42084695     iterations=     8 aa     0.107830        -1.04582        -1.20345    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91482444     iterations=     9 aa    -0.236493       -0.168360         2.92541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16375440     iterations=    12 aa    -0.426844        0.536455         1.83151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76598561     iterations=    11 aa     -1.07639       -0.409903         2.04112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49842076     iterations=    15 aa     -2.32853       -0.264186E-01    0.662403    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88986879     iterations=     9 aa     0.278556         1.21951        -2.23636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81558206     iterations=    14 aa    -0.544149        -2.20678        0.679647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52944497     iterations=    16 aa      1.53689         1.57282        0.275933E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08812144     iterations=    18 aa     -1.38696       -0.895918        -1.44808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81558206     iterations=     9 aa     -2.30344        0.837959        -1.10806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42084695     iterations=    15 aa     -2.32933       -0.120114        0.945876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96687579     iterations=     7 aa    -0.142670       -0.126376         1.29199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96572128     iterations=     7 aa      1.21523        0.747734         1.00241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16375440     iterations=     9 aa     0.351779        0.488290       -0.677974    
guidesymopt> BEST orientation guidesym value     -20.88986879     for aa     -1.042115002       -0.1741162767         1.314737871     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5744953     RMS=    0.6719169709E-02
guidesymcheck> mean and sd:         0.4510433578        0.3828052637 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7324049970        1.7324049970       -3.8781186102
guidesymcheck> mean and sd:         0.4377351561        0.3665417529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74992 E=    -120.738074768703     steps=  142 RMS= 0.79466E-02 Markov E=    -121.574495276641     t=     4427.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74993 E=    -121.061940684418     steps=   70 RMS= 0.78138E-02 Markov E=    -121.574495276641     t=     4427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74994 E=    -121.556935864236     steps=  139 RMS= 0.61716E-02 Markov E=    -121.574495276641     t=     4427.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74995 E=    -120.996876790811     steps=  161 RMS= 0.72967E-02 Markov E=    -121.574495276641     t=     4427.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74996 E=    -119.834167418361     steps=   91 RMS= 0.66511E-02 Markov E=    -121.574495276641     t=     4427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74997 E=    -120.865153728006     steps=   64 RMS= 0.68528E-02 Markov E=    -121.574495276641     t=     4427.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74998 E=    -120.729258767044     steps=   96 RMS= 0.64803E-02 Markov E=    -121.574495276641     t=     4427.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      74999 E=    -120.110158619779     steps=   77 RMS= 0.71878E-02 Markov E=    -121.574495276641     t=     4427.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75000 E=    -121.568583885849     steps=   94 RMS= 0.77813E-02 Markov E=    -121.574495276641     t=     4427.5
guidesymopt> initial guidesym value for identity orientation=    -19.81136681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54926480    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54926480     iterations=    21 aa     -2.19090        0.580753        0.376694    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85613703     iterations=    11 aa      2.25348        0.462246        0.852743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20062683     iterations=     8 aa     -2.84952       -0.159761       -0.789968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90809032     iterations=     8 aa     0.189034        -2.79871        0.890691    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86700842     iterations=     6 aa    -0.322905        -2.27420        0.761501    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20062683     iterations=    10 aa      3.01828       -0.541876        0.892325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54926480     iterations=    15 aa     -2.32868       -0.548483E-01    0.667431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98611090     iterations=     8 aa      2.22529       -0.934565        -1.90211    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19048956     iterations=     7 aa      1.42327       -0.986565         1.64427    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10723056     iterations=    18 aa     -1.80266       -0.188287       -0.329943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15997174     iterations=    11 aa      1.12659        -1.85310        -1.52736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90680469     iterations=    17 aa     -2.10209         2.21444       -0.549200    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20600444     iterations=    14 aa     -2.26178         1.30218        0.144947E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54926480     iterations=    16 aa     0.978941        0.429161         1.88269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85613703     iterations=    14 aa    -0.898771        -2.44843        -1.35642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20062683     iterations=     8 aa     0.275069        0.503317       -0.446426    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85613703     iterations=    14 aa      1.70277        -1.33748       -0.112822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54926480     iterations=     7 aa     0.185749       -0.975402        -1.43161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15997174     iterations=    10 aa    -0.485989        -1.50451         1.85499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85613703     iterations=    16 aa    -0.490757        -2.45904        -1.24436    
guidesymopt> BEST orientation guidesym value     -20.86700842     for aa    -0.3229052634        -2.274202279        0.7615014517     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5685839     RMS=    0.7781285509E-02
guidesymcheck> mean and sd:         0.4080483208        0.3173815383 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7069333832        1.7069333832       -3.7087044608
guidesymcheck> mean and sd:         0.4449077956        0.3920830353 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.1103715952        2.9591663299       -3.3266446045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75001 E=    -121.283574401934     steps=  168 RMS= 0.42529E-02 Markov E=    -121.568583885849     t=     4427.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75002 E=    -121.569078218080     steps=  121 RMS= 0.76469E-02 Markov E=    -121.568583885849     t=     4427.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75003 E=    -120.578868536888     steps=  112 RMS= 0.79627E-02 Markov E=    -121.569078218080     t=     4427.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75004 E=    -121.798674357480     steps=  107 RMS= 0.77031E-02 Markov E=    -121.569078218080     t=     4427.8
guidesymopt> initial guidesym value for identity orientation=    -20.23993106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82279544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47073794     iterations=    10 aa     0.616793        0.185771        -1.92204    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52837229     iterations=    14 aa     0.870779        0.520029        -1.32168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27806599     iterations=    18 aa     0.119210         2.06921         1.00347    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86428294     iterations=    11 aa      1.64158        -1.52091       -0.539334E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44836841     iterations=    10 aa    -0.721134         1.19092        -2.31026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44894525     iterations=    17 aa     -2.46762        0.963269        0.248512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20543487     iterations=    10 aa      1.25138        0.882082        0.966120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80878713     iterations=    17 aa    -0.816712        -1.20032         2.78011    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41407761     iterations=    20 aa     -1.85995       -0.545908        -1.48213    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.86428294     iterations=     9 aa      1.49537        -1.66771       -0.105871    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47073794     iterations=    14 aa     0.657381        0.125227        -2.12253    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.86428294     iterations=    10 aa      2.00176        -1.03493        0.286611    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40346690     iterations=     7 aa     -2.01821         1.76419        -1.37654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41407761     iterations=     9 aa     -1.44315        -1.05989        -1.00582    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86428294     iterations=    11 aa    -0.445480        -2.43154        -1.01587    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18226525     iterations=    14 aa     0.845419        -1.30962         1.69848    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44894525     iterations=    16 aa    -0.131815        -3.39912        0.687315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44836841     iterations=    12 aa    -0.139356        -1.30901         2.08714    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45121181     iterations=     5 aa    -0.628269        0.990709       -0.161047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32829789     iterations=     7 aa     -1.24522         2.68100       -0.370209    
guidesymopt> BEST orientation guidesym value     -21.40346690     for aa     -2.018214028         1.764189128        -1.376544319     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7986744     RMS=    0.7703139430E-02
guidesymcheck> mean and sd:         0.3656757993        0.3151267307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6904016537        1.6904016537       -3.7504356272
guidesymcheck> mean and sd:         0.3682264281        0.3045917473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.3098212087        2.1797330002       -3.5540988845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75005 E=    -121.248509309274     steps=   89 RMS= 0.40586E-02 Markov E=    -121.798674357480     t=     4427.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75006 E=    -120.227529504212     steps=   71 RMS= 0.78533E-02 Markov E=    -121.798674357480     t=     4428.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75007 E=    -120.882059020376     steps=  156 RMS= 0.55950E-02 Markov E=    -121.798674357480     t=     4428.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75008 E=    -121.069892545593     steps=   67 RMS= 0.63738E-02 Markov E=    -121.798674357480     t=     4428.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75009 E=    -121.271958139269     steps=  183 RMS= 0.47606E-02 Markov E=    -121.798674357480     t=     4428.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75010 E=    -121.127823262260     steps=  154 RMS= 0.79836E-02 Markov E=    -121.798674357480     t=     4428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75011 E=    -121.800216186119     steps=   79 RMS= 0.61168E-02 Markov E=    -121.798674357480     t=     4428.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75012 E=    -121.794156414209     steps=   72 RMS= 0.61495E-02 Markov E=    -121.800216186119     t=     4428.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.24313139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77028364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46827488     iterations=    11 aa     -1.86982        0.204354         2.17900    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77028364     iterations=    19 aa     0.864573        0.953234         2.62325    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.38953441     iterations=     8 aa      1.02742       -0.756066        -2.39933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51512274     iterations=    13 aa     0.121135        0.933189        0.348680    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78497692     iterations=    13 aa    -0.774418        -2.45581        -1.32797    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48751178     iterations=    13 aa    -0.291661         2.48144        -1.20836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48751178     iterations=     8 aa     -2.12863        0.447659        0.889138E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78497692     iterations=    12 aa    -0.981336        0.200065        0.671463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45638168     iterations=    13 aa     0.945758E-01    -1.90144         2.03582    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76159141     iterations=    11 aa    -0.529215        0.754954       -0.349051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36836187     iterations=    13 aa     0.462144E-01     1.59201        0.120884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77028364     iterations=     8 aa     -2.29153        0.186458        0.569066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32379609     iterations=    10 aa     -1.61628        0.882943        0.329099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78497692     iterations=    15 aa     0.289385        -2.32347       -0.963241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22191392     iterations=     8 aa    -0.351630       -0.448300         1.72158    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38953441     iterations=     8 aa     -1.75221        -1.31157       -0.616905E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76159141     iterations=    16 aa      2.28174       -0.360554        0.657496    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63010825     iterations=     9 aa      1.82899         1.45751       -0.508653    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54742228     iterations=     9 aa    -0.283200        -1.23503         1.86783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20760384     iterations=     8 aa    -0.842711E-01   -0.521903         2.33831    
guidesymopt> BEST orientation guidesym value     -21.38953441     for aa     -1.752209988        -1.311572659       -0.6169049632E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7941564     RMS=    0.6149499352E-02
guidesymcheck> mean and sd:         0.3690478706        0.3205966729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7002222553        1.7002222553       -3.7542417676
guidesymcheck> mean and sd:         0.3683610433        0.2975880714 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75013 E=    -120.369784888351     steps=   66 RMS= 0.46457E-02 Markov E=    -121.794156414209     t=     4428.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75014 E=    -120.669172325934     steps=   69 RMS= 0.63557E-02 Markov E=    -121.794156414209     t=     4428.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75015 E=    -121.800226663808     steps=   82 RMS= 0.50525E-02 Markov E=    -121.794156414209     t=     4428.5
guidesymopt> initial guidesym value for identity orientation=    -20.21583983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76893823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51478594     iterations=    10 aa    -0.331952        0.543135         1.79391    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62064075     iterations=     9 aa      2.47683        -1.76643        -1.35157    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42302674     iterations=     8 aa     0.300432         1.23276         1.76963    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77232830     iterations=     9 aa    -0.810148        0.565303       -0.840834E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36014690     iterations=    25 aa      1.68626        0.757912        -1.55873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76112849     iterations=    28 aa     0.454824        -2.26159       -0.629783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29504528     iterations=    11 aa     -2.84567       -0.116357        0.883373E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45964752     iterations=    11 aa    -0.791929       -0.544685        -2.66891    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.38020239     iterations=     8 aa     0.811446        0.505481       -0.252373    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62064075     iterations=    13 aa      2.35360        0.716664       -0.866895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77232830     iterations=     7 aa    -0.829163        -1.19401         2.69818    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44358130     iterations=    11 aa    -0.496629         2.19896         2.06005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76112849     iterations=     7 aa      1.58899        -1.56263        0.638757E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76893823     iterations=    10 aa    -0.892113         2.12494       -0.600891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42408458     iterations=    13 aa     0.628336       -0.784982E-01     1.46797    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38020239     iterations=    17 aa     0.974572        0.186334       -0.929634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62064075     iterations=     8 aa      2.25318        0.903286       -0.792055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36014690     iterations=    13 aa      1.36981         1.07085        -1.21807    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.38020239     iterations=    10 aa    -0.321199        -2.29089        0.803288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44358130     iterations=     8 aa      1.66146       -0.496617       -0.867033    
guidesymopt> BEST orientation guidesym value     -21.38020239     for aa     0.8114463347        0.5054811745       -0.2523727436     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8002267     RMS=    0.5052461624E-02
guidesymcheck> mean and sd:         0.3710442338        0.2980977773 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3664220843        0.3111921256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6629390894        2.5041143485       -3.7553767843
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75016 E=    -121.800027831599     steps=   64 RMS= 0.47394E-02 Markov E=    -121.800226663808     t=     4428.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75017 E=    -121.799125415618     steps=   85 RMS= 0.79483E-02 Markov E=    -121.800027831599     t=     4428.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75018 E=    -121.455039952418     steps=   62 RMS= 0.66461E-02 Markov E=    -121.799125415618     t=     4428.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75019 E=    -120.570558312122     steps=  148 RMS= 0.59586E-02 Markov E=    -121.799125415618     t=     4428.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75020 E=    -121.251204027088     steps=   60 RMS= 0.73618E-02 Markov E=    -121.799125415618     t=     4428.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75021 E=    -120.896715306822     steps=   84 RMS= 0.61072E-02 Markov E=    -121.799125415618     t=     4428.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75022 E=    -120.818485773859     steps=   85 RMS= 0.77801E-02 Markov E=    -121.799125415618     t=     4428.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75023 E=    -120.296450116338     steps=  131 RMS= 0.68017E-02 Markov E=    -121.799125415618     t=     4429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75024 E=    -121.066907795062     steps=   81 RMS= 0.76638E-02 Markov E=    -121.799125415618     t=     4429.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75025 E=    -120.007342284224     steps=  114 RMS= 0.67969E-02 Markov E=    -121.799125415618     t=     4429.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75026 E=    -120.748638329269     steps=   97 RMS= 0.71896E-02 Markov E=    -121.799125415618     t=     4429.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75027 E=    -121.799666531036     steps=   84 RMS= 0.73027E-02 Markov E=    -121.799125415618     t=     4429.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75028 E=    -121.800313079317     steps=   75 RMS= 0.66039E-02 Markov E=    -121.799666531036     t=     4429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75029 E=    -119.747625032604     steps=  108 RMS= 0.49842E-02 Markov E=    -121.800313079317     t=     4429.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75030 E=    -121.800460966199     steps=   98 RMS= 0.56008E-02 Markov E=    -121.800313079317     t=     4429.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75031 E=    -119.869709539061     steps=   87 RMS= 0.60954E-02 Markov E=    -121.800460966199     t=     4429.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75032 E=    -121.799445533431     steps=   88 RMS= 0.63237E-02 Markov E=    -121.800460966199     t=     4429.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75033 E=    -120.542504056342     steps=   79 RMS= 0.62915E-02 Markov E=    -121.799445533431     t=     4429.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75034 E=    -120.570337799438     steps=   64 RMS= 0.56098E-02 Markov E=    -121.799445533431     t=     4429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75035 E=    -121.799908857995     steps=   74 RMS= 0.74390E-02 Markov E=    -121.799445533431     t=     4429.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75036 E=    -120.818807373152     steps=   95 RMS= 0.57252E-02 Markov E=    -121.799908857995     t=     4429.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75037 E=    -121.104213092602     steps=   90 RMS= 0.71873E-02 Markov E=    -121.799908857995     t=     4429.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75038 E=    -120.500926103321     steps=  108 RMS= 0.75226E-02 Markov E=    -121.799908857995     t=     4429.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75039 E=    -120.608681011960     steps=   77 RMS= 0.61050E-02 Markov E=    -121.799908857995     t=     4429.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75040 E=    -120.888582084195     steps=   74 RMS= 0.66513E-02 Markov E=    -121.799908857995     t=     4429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75041 E=    -119.703045235848     steps=   66 RMS= 0.55462E-02 Markov E=    -121.799908857995     t=     4429.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75042 E=    -120.401321696125     steps=  147 RMS= 0.77434E-02 Markov E=    -121.799908857995     t=     4430.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75043 E=    -121.271252476520     steps=   70 RMS= 0.76293E-02 Markov E=    -121.799908857995     t=     4430.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75044 E=    -120.719638088196     steps=  139 RMS= 0.75124E-02 Markov E=    -121.799908857995     t=     4430.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75045 E=    -121.799561649314     steps=  119 RMS= 0.65075E-02 Markov E=    -121.799908857995     t=     4430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75046 E=    -119.421560955951     steps=  101 RMS= 0.74536E-02 Markov E=    -121.799561649314     t=     4430.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75047 E=    -118.806702803633     steps=  160 RMS= 0.78477E-02 Markov E=    -121.799561649314     t=     4430.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75048 E=    -121.800281173557     steps=   65 RMS= 0.74746E-02 Markov E=    -121.799561649314     t=     4430.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75049 E=    -121.798806008678     steps=   67 RMS= 0.61944E-02 Markov E=    -121.800281173557     t=     4430.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75050 E=    -120.623867282052     steps=   77 RMS= 0.66702E-02 Markov E=    -121.798806008678     t=     4430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75051 E=    -119.887424583963     steps=   95 RMS= 0.79025E-02 Markov E=    -121.798806008678     t=     4430.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75052 E=    -120.463286226054     steps=  109 RMS= 0.52706E-02 Markov E=    -121.798806008678     t=     4430.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75053 E=    -121.235727160158     steps=  113 RMS= 0.66128E-02 Markov E=    -121.798806008678     t=     4430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75054 E=    -119.911159929488     steps=   90 RMS= 0.60358E-02 Markov E=    -121.798806008678     t=     4430.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75055 E=    -120.602083760048     steps=   89 RMS= 0.79962E-02 Markov E=    -121.798806008678     t=     4430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75056 E=    -121.799630975596     steps=   77 RMS= 0.62796E-02 Markov E=    -121.798806008678     t=     4430.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75057 E=    -121.800301686488     steps=   92 RMS= 0.64606E-02 Markov E=    -121.799630975596     t=     4430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75058 E=    -120.297285957919     steps=   96 RMS= 0.60005E-02 Markov E=    -121.800301686488     t=     4430.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75059 E=    -119.336982730575     steps=   91 RMS= 0.71254E-02 Markov E=    -121.800301686488     t=     4431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75060 E=    -121.639546979877     steps=   69 RMS= 0.63320E-02 Markov E=    -121.800301686488     t=     4431.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75061 E=    -121.800491079505     steps=   65 RMS= 0.72370E-02 Markov E=    -121.800301686488     t=     4431.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75062 E=    -119.485056409101     steps=   90 RMS= 0.77389E-02 Markov E=    -121.800491079505     t=     4431.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75063 E=    -120.415894927239     steps=   73 RMS= 0.62340E-02 Markov E=    -121.800491079505     t=     4431.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75064 E=    -119.902569932931     steps=  165 RMS= 0.79332E-02 Markov E=    -121.800491079505     t=     4431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75065 E=    -121.800167306669     steps=   72 RMS= 0.55626E-02 Markov E=    -121.800491079505     t=     4431.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75066 E=    -121.800355873200     steps=   56 RMS= 0.58691E-02 Markov E=    -121.800167306669     t=     4431.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75067 E=    -120.382299181747     steps=  138 RMS= 0.54137E-02 Markov E=    -121.800355873200     t=     4431.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75068 E=    -121.000739767959     steps=   80 RMS= 0.66177E-02 Markov E=    -121.800355873200     t=     4431.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75069 E=    -121.800044553688     steps=   60 RMS= 0.70469E-02 Markov E=    -121.800355873200     t=     4431.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75070 E=    -120.291486608380     steps=   74 RMS= 0.56508E-02 Markov E=    -121.800044553688     t=     4431.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75071 E=    -120.142121372842     steps=  124 RMS= 0.76765E-02 Markov E=    -121.800044553688     t=     4431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75072 E=    -120.746358584205     steps=   91 RMS= 0.53657E-02 Markov E=    -121.800044553688     t=     4431.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75073 E=    -120.468247568352     steps=  113 RMS= 0.58202E-02 Markov E=    -121.800044553688     t=     4431.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75074 E=    -121.793611451180     steps=   72 RMS= 0.77552E-02 Markov E=    -121.800044553688     t=     4431.8
guidesymopt> initial guidesym value for identity orientation=    -20.16637861    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83450511    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49886832     iterations=    15 aa      1.86739        0.383356        -2.22360    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25420368     iterations=    10 aa     0.276961        0.201404        0.337518    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81954983     iterations=    22 aa     0.339268       -0.898010        -1.11241    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28044615     iterations=     8 aa     0.939514        -1.25720        -1.49968    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50296689     iterations=     8 aa      2.25079        0.337844       -0.191374    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47705808     iterations=     8 aa      1.45925         2.25137       -0.881667    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23634258     iterations=     8 aa     0.943027       -0.921878       -0.877988E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27605159     iterations=    13 aa     -2.75147        0.725549       -0.454351E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75376721     iterations=    13 aa      1.66872         1.44987       -0.487356E-02
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.88164698     iterations=    10 aa      1.90647         2.12957         1.42028    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88164698     iterations=    12 aa     0.818540         1.02948        -2.62532    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49904818     iterations=    11 aa     0.234208        -1.43009         2.49977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29180821     iterations=    19 aa     -1.06881        -1.29307       -0.736850    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.88164698     iterations=    18 aa     0.377874         1.06933        -2.05516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40375032     iterations=    11 aa      2.56743         1.13953       -0.880784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49904818     iterations=     9 aa     0.672391         2.22469         1.09923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50812183     iterations=    15 aa     0.949148E-01     3.64249       -0.353502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28044615     iterations=    11 aa      1.38732       -0.314209E-01   -0.205154E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30578624     iterations=    15 aa     0.624943        -1.44604        0.794191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99439489     iterations=    14 aa      1.54358        0.256250        0.879106    
guidesymopt> BEST orientation guidesym value     -20.88164698     for aa      1.906466392         2.129573488         1.420282804     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7936115     RMS=    0.7755227218E-02
guidesymcheck> mean and sd:         0.4846838664        0.3583930726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.6418856930        1.6418856930       -3.5911879855
guidesymcheck> mean and sd:         0.4778362379        0.3883624096 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.2223947478        2.6320982619       -3.7530225848
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75075 E=    -121.787098127574     steps=   89 RMS= 0.61956E-02 Markov E=    -121.793611451180     t=     4431.9
guidesymopt> initial guidesym value for identity orientation=    -20.14866941    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90215109    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.37750378     iterations=    16 aa    -0.815298E-01     1.09442         1.79367    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37750378     iterations=    22 aa     -2.11815         1.48805        -1.25935    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30012973     iterations=    17 aa      1.35507       -0.187302       -0.197343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30012973     iterations=    11 aa     -1.31010         1.41651        -1.13030    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41382843     iterations=    13 aa      1.41859        -1.24794        -1.47219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29695222     iterations=    10 aa     -2.66901       -0.824746       -0.643403E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.37750378     iterations=    14 aa     -2.18637         1.29418        -1.20320    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53906869     iterations=    12 aa     -2.64517        0.687260        -1.37932    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.37750378     iterations=    12 aa     0.433631        -2.43680         1.11062    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90215109     iterations=     7 aa     0.353244        -2.28485       -0.670652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90215109     iterations=     9 aa      2.33821       -0.150016        0.769496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31915480     iterations=     7 aa      1.95452        0.444533        -1.80536    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51137610     iterations=    11 aa    -0.648775         2.35906       -0.216333    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.37750378     iterations=    10 aa    -0.393600         1.14194         2.24610    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37750378     iterations=    10 aa     0.968586       -0.858504        -2.50520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31915480     iterations=     8 aa    -0.193111         1.62066        0.338929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49946853     iterations=    13 aa    -0.427782        -1.70141       -0.454284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74330026     iterations=    12 aa      2.33106       -0.674988E-01   -0.801404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30681400     iterations=    12 aa    -0.380687         1.51788        0.721318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30012973     iterations=     8 aa      1.31614        0.443855        0.577895    
guidesymopt> BEST orientation guidesym value     -21.37750378     for aa     0.4336305465        -2.436798793         1.110623252     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.7870981     RMS=    0.6195634909E-02
guidesymcheck> mean and sd:         0.3764591446        0.3032591336 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6386620048        1.6386620048       -3.7445454551
guidesymcheck> mean and sd:         0.3968216412        0.3101453582 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75076 E=    -121.800152263434     steps=   71 RMS= 0.59385E-02 Markov E=    -121.787098127574     t=     4432.0
guidesymopt> initial guidesym value for identity orientation=    -20.15850391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30607857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29671115     iterations=    15 aa     -1.63083        0.175836        0.126862    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67111718     iterations=    16 aa     0.702648        -1.09455         2.56208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57169033     iterations=     9 aa     0.700096       -0.772190         2.06138    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.67111718     iterations=    12 aa    -0.823601       -0.448221       -0.412213    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58105094     iterations=    24 aa      1.07584        0.667149         2.40924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45412158     iterations=    12 aa    -0.832247       -0.688973        0.709858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24723542     iterations=    11 aa     -1.48991        -2.40909        0.268366    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32964149     iterations=    21 aa     0.831626        -2.05641        -2.03902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39043025     iterations=    12 aa     0.858958       -0.393774       -0.348656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37837150     iterations=     7 aa      1.17792       -0.365607         1.31541    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30607857     iterations=     8 aa      1.57669         2.49947        0.311439E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54822769     iterations=     9 aa    -0.832787         1.15356         1.79800    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27544888     iterations=     6 aa      1.66280       -0.103535       -0.287108    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30607857     iterations=     9 aa     0.333068         2.96077        0.149468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30974775     iterations=     8 aa      1.96397       -0.929622         1.05562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17499597     iterations=     7 aa    -0.205930       -0.495490        0.679368    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80009362     iterations=     9 aa     -1.07431       -0.532927         2.28262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24723542     iterations=    12 aa     0.296141       -0.391211        -2.71442    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51449556     iterations=     7 aa     -2.32757        0.491025       -0.949530    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44721332     iterations=    11 aa    -0.510845       -0.634799        -2.09006    
guidesymopt> BEST orientation guidesym value     -21.51449556     for aa     -2.327572259        0.4910251248       -0.9495295176     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8001523     RMS=    0.5938511757E-02
guidesymcheck> mean and sd:         0.3557643683        0.3006334539 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6534696306        1.6534696306       -3.7545688968
guidesymcheck> mean and sd:         0.3554875094        0.2812826257 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75077 E=    -119.694795017092     steps=  118 RMS= 0.61463E-02 Markov E=    -121.800152263434     t=     4432.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75078 E=    -121.792272108562     steps=   94 RMS= 0.75302E-02 Markov E=    -121.800152263434     t=     4432.1
guidesymopt> initial guidesym value for identity orientation=    -20.14820536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88353549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38378303     iterations=     9 aa     0.638723        -2.42672         1.17227    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50044842     iterations=    18 aa    -0.492398         1.33743        0.477365    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30159659     iterations=    16 aa     0.893541         1.40871       -0.722543    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53563319     iterations=     8 aa     -1.37881        -1.75469       -0.367477    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30159659     iterations=    14 aa    -0.915118         1.45146        0.997507    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.38378303     iterations=    10 aa    -0.181247         1.11682         1.92639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64863355     iterations=    13 aa    -0.672698       -0.558613       -0.937136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24924737     iterations=     7 aa     -2.71615        0.862095       -0.609179E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81605421     iterations=    19 aa    -0.176865        -1.09945        -2.06210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50463208     iterations=     8 aa     0.471674        0.348246        -1.09438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28857878     iterations=     8 aa    -0.923851        -1.37648       -0.588563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88353549     iterations=    20 aa    -0.913187        0.290710        0.900444    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88353549     iterations=    11 aa     -1.07367       -0.425016         2.13867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47408085     iterations=    12 aa    -0.974194       -0.352521        0.700007E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81605421     iterations=    14 aa    -0.213838        -1.10669        -2.11757    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38378303     iterations=    13 aa     -1.68226         2.27469        -1.44526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49510176     iterations=     7 aa    -0.883862       -0.212442E-01   -0.575912    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27131467     iterations=    12 aa     -1.75141        0.136833       -0.850083E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24924737     iterations=     7 aa     -2.31632        -1.78427        0.316630    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50044842     iterations=     9 aa      1.07155        -1.45611        0.828869    
guidesymopt> BEST orientation guidesym value     -21.38378303     for aa     0.6387234781        -2.426718363         1.172269266     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7922721     RMS=    0.7530228335E-02
guidesymcheck> mean and sd:         0.3736427657        0.3162789206 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7067855777        1.7067855777       -3.7512043914
guidesymcheck> mean and sd:         0.3848909418        0.3081033003 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75079 E=    -120.941844134350     steps=   77 RMS= 0.77068E-02 Markov E=    -121.792272108562     t=     4432.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75080 E=    -121.800458585817     steps=   65 RMS= 0.62501E-02 Markov E=    -121.792272108562     t=     4432.3
guidesymopt> initial guidesym value for identity orientation=    -20.10212770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86653936    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61215008     iterations=     8 aa     -2.43352         1.33532         1.22827    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86653936     iterations=    14 aa    -0.480052        0.794944       -0.418618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61215008     iterations=     9 aa     -2.07490         1.67063         1.13342    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61215008     iterations=    13 aa     -2.89411        0.690299         1.31538    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52811997     iterations=    10 aa     -1.45678         1.69922       -0.615325    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61215008     iterations=    12 aa    -0.494440       -0.688926       -0.472327    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86653936     iterations=    14 aa      2.37003        0.187820E-01    0.851721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79530537     iterations=    20 aa     0.817144       -0.401927        0.260647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74741064     iterations=    12 aa      1.07724         1.95186        0.373451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39865957     iterations=    14 aa    -0.632013       -0.571675        -2.75653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74741064     iterations=    13 aa    -0.553156       -0.765700        0.399184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79530537     iterations=    28 aa     -1.90027         1.17495        0.473536E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.37141466     iterations=    12 aa     -2.29599       -0.188590E-01   -0.725791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18254636     iterations=    10 aa     -2.04094        -2.36475       -0.679377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74741064     iterations=    14 aa    -0.759550         2.39608         1.16129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42725014     iterations=    12 aa     -2.12021         1.28592        0.425658    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.37141466     iterations=    25 aa     0.925707E-01    -2.39648        0.988833    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86653936     iterations=    16 aa      2.13603       -0.761653        0.498989    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48143023     iterations=    16 aa      2.25585       -0.686601       -0.650091    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25410917     iterations=     6 aa     -1.27941         1.43166        -1.14873    
guidesymopt> BEST orientation guidesym value     -21.37141466     for aa     -2.295988224       -0.1885901782E-01   -0.7257914254     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.8004586     RMS=    0.6250112086E-02
guidesymcheck> mean and sd:         0.3761697654        0.3174406794 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7060994204        1.7060994204       -3.7553604910
guidesymcheck> mean and sd:         0.3870117287        0.3113341922 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75081 E=    -119.866041388916     steps=  119 RMS= 0.70385E-02 Markov E=    -121.800458585817     t=     4432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75082 E=    -120.821298828377     steps=  103 RMS= 0.78702E-02 Markov E=    -121.800458585817     t=     4432.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75083 E=    -120.160277530761     steps=   76 RMS= 0.64734E-02 Markov E=    -121.800458585817     t=     4432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75084 E=    -121.150079214734     steps=   59 RMS= 0.70243E-02 Markov E=    -121.800458585817     t=     4432.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75085 E=    -121.624833413450     steps=   63 RMS= 0.79451E-02 Markov E=    -121.800458585817     t=     4432.5
guidesymopt> initial guidesym value for identity orientation=    -20.19244896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82253946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28692679     iterations=    16 aa     0.103474        0.194127         1.83138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38080594     iterations=    14 aa      1.34901         1.13520        -1.13817    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28692679     iterations=    14 aa     -2.57330         1.52267       -0.183167    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30347051     iterations=    13 aa     0.471846         1.55617        -1.79582    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27801405     iterations=     9 aa     -2.19759       -0.376321       -0.549918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51611682     iterations=    14 aa      1.15944        0.100443       -0.459117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81636179     iterations=     9 aa    -0.403773       -0.990048        -2.24186    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38080594     iterations=    11 aa     -2.12808        0.489763         2.04093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28692679     iterations=    16 aa      3.31376        0.344221        0.186789E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47319539     iterations=     8 aa     0.230543        -2.53220        0.269062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27049310     iterations=    11 aa      2.66490       -0.581842        0.283369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83842385     iterations=    23 aa     -1.51478        -2.44086         1.38698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36147889     iterations=     8 aa    -0.418363        0.972790        0.200794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55468924     iterations=    20 aa      2.48072        -1.14970         1.35015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83842385     iterations=    12 aa    -0.510388        -3.19159         1.40567    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82253946     iterations=    11 aa     0.330315E-01     1.17091        -1.86191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36746736     iterations=    12 aa      2.18285       -0.508699        -2.24552    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83842385     iterations=    21 aa     -1.82612         1.29861       -0.771071E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26497716     iterations=     7 aa      1.27566       -0.491463        0.752353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96182599     iterations=    10 aa    -0.752958E-01    0.998993        -1.23359    
guidesymopt> BEST orientation guidesym value     -21.27801405     for aa     -2.197586155       -0.3763211056       -0.5499184036     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6248334     RMS=    0.7945094039E-02
guidesymcheck> mean and sd:         0.4083318826        0.3418101354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8589917611        1.8589917611       -3.8296753857
guidesymcheck> mean and sd:         0.3860162390        0.2977979742 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75086 E=    -121.277328793138     steps=   91 RMS= 0.78942E-02 Markov E=    -121.624833413450     t=     4432.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75087 E=    -121.627386235770     steps=   92 RMS= 0.72787E-02 Markov E=    -121.624833413450     t=     4432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75088 E=    -119.262747441513     steps=   92 RMS= 0.75042E-02 Markov E=    -121.627386235770     t=     4432.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75089 E=    -119.298387905152     steps=  103 RMS= 0.55382E-02 Markov E=    -121.627386235770     t=     4432.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75090 E=    -121.505875044914     steps=  124 RMS= 0.62518E-02 Markov E=    -121.627386235770     t=     4432.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75091 E=    -120.659781000087     steps=  112 RMS= 0.76068E-02 Markov E=    -121.627386235770     t=     4432.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75092 E=    -119.106730754519     steps=   98 RMS= 0.73402E-02 Markov E=    -121.627386235770     t=     4433.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75093 E=    -119.654543205588     steps=  105 RMS= 0.76162E-02 Markov E=    -121.627386235770     t=     4433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75094 E=    -121.580142976792     steps=   82 RMS= 0.74813E-02 Markov E=    -121.627386235770     t=     4433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75095 E=    -120.423912472130     steps=   74 RMS= 0.77965E-02 Markov E=    -121.627386235770     t=     4433.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75096 E=    -121.491709179310     steps=   56 RMS= 0.54010E-02 Markov E=    -121.627386235770     t=     4433.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75097 E=    -121.239903202576     steps=   55 RMS= 0.78552E-02 Markov E=    -121.627386235770     t=     4433.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75098 E=    -120.707614898032     steps=   84 RMS= 0.77018E-02 Markov E=    -121.627386235770     t=     4433.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75099 E=    -121.415615955624     steps=   55 RMS= 0.71277E-02 Markov E=    -121.627386235770     t=     4433.3
guidesymopt> initial guidesym value for identity orientation=    -20.19404984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94408168    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89808801     iterations=    19 aa     -2.28011        0.158130        0.555600    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64167516     iterations=    19 aa      2.26707       -0.835785       -0.673812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89808801     iterations=    18 aa     -1.15907         1.95321       -0.487063    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89808801     iterations=    12 aa     0.236766       -0.972638        -1.38000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32367834     iterations=    11 aa    -0.449424        -1.49574       -0.126652    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.47508577     iterations=    28 aa      3.74954        0.267122         1.12609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32367834     iterations=    15 aa      1.48853        0.889976        -1.25539    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89808801     iterations=    19 aa     -1.39231        -2.52589         1.41677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67489220     iterations=    21 aa    -0.306479         2.34039        0.512164    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.47508577     iterations=    17 aa     0.979809       -0.957064        -2.59279    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46353513     iterations=    17 aa     -3.19821       -0.879744       -0.671805    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.94408168     iterations=    15 aa    -0.740586        -2.35056        -1.07204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56171558     iterations=    13 aa    -0.388656        0.977557       -0.161960    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.47508577     iterations=    20 aa     0.881885        -2.38878         1.26572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32367834     iterations=    10 aa      1.39909        -1.18686         1.63397    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78788667     iterations=    11 aa      1.09059       -0.549801        -1.47518    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60783675     iterations=    10 aa      1.39237         1.56752        0.676964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89808801     iterations=    11 aa     -2.11841        0.728454        0.277259    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89808801     iterations=    25 aa      1.19617         2.44263        -1.32918    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94408168     iterations=    17 aa    -0.322548E-01     1.00844        -1.30629    
guidesymopt> BEST orientation guidesym value     -21.47508577     for aa     0.8818853915        -2.388776282         1.265719338     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4156160     RMS=    0.7127697485E-02
guidesymcheck> mean and sd:         0.3845555962        0.3354784071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8595238495        1.8595238495       -3.8758995468
guidesymcheck> mean and sd:         0.3599674021        0.2763040926 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75100 E=    -120.044744944224     steps=   79 RMS= 0.72221E-02 Markov E=    -121.415615955624     t=     4433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75101 E=    -120.243644415012     steps=   66 RMS= 0.67596E-02 Markov E=    -121.415615955624     t=     4433.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75102 E=    -120.829078037271     steps=   96 RMS= 0.68567E-02 Markov E=    -121.415615955624     t=     4433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75103 E=    -120.272274209391     steps=   62 RMS= 0.56280E-02 Markov E=    -121.415615955624     t=     4433.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75104 E=    -120.053737060101     steps=  116 RMS= 0.66730E-02 Markov E=    -121.415615955624     t=     4433.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75105 E=    -121.525928582213     steps=   65 RMS= 0.79315E-02 Markov E=    -121.415615955624     t=     4433.6
guidesymopt> initial guidesym value for identity orientation=    -20.22064042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77440238    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12047736     iterations=     7 aa    -0.305327        -1.85416       -0.909244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42345166     iterations=    16 aa     0.320335         2.33887         1.34240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45649531     iterations=     8 aa    -0.799444        0.509980        -1.64194    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35545868     iterations=    10 aa      1.04750       -0.675256        -2.26338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83504155     iterations=    11 aa     -2.05669        0.864643        0.216221    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76555563     iterations=    14 aa      1.38682         1.73449        0.188330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21279022     iterations=     9 aa     0.600709        0.630318E-01   -0.293111    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35545868     iterations=     9 aa    -0.610824        -2.17989        0.683931    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35545868     iterations=    15 aa     -2.31183        0.421437       -0.934133    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68961493     iterations=    10 aa    -0.997202       -0.964477E-01    -2.02274    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42556387     iterations=    13 aa     -2.20447        -1.72778        0.528070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76555563     iterations=    17 aa     -1.03925        0.580884        -2.24853    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35545868     iterations=    13 aa      2.83476        -1.43563         1.51869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92428165     iterations=    14 aa    -0.967095        0.196313         1.17084    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76555563     iterations=    18 aa     -1.85194         2.10789         1.40298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83504155     iterations=    10 aa     -2.30426       -0.663888        0.911428    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45649531     iterations=    12 aa      1.49555        -2.22564        -1.14532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77440238     iterations=    15 aa    -0.920458       -0.873205         2.48098    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77440238     iterations=    14 aa    -0.453892        0.848007       -0.862838    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35545868     iterations=    18 aa     0.927866        -2.38276         1.27413    
guidesymopt> BEST orientation guidesym value     -21.35545868     for aa     0.9278661796        -2.382763118         1.274130873     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5259286     RMS=    0.7931474807E-02
guidesymcheck> mean and sd:         0.4080021762        0.3388129648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.6367138639        1.6367138639       -3.8425870156
guidesymcheck> mean and sd:         0.3679527799        0.2778773017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.2464111888        1.5764859175       -3.4381767163
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75106 E=    -121.779669737520     steps=   79 RMS= 0.64520E-02 Markov E=    -121.525928582213     t=     4433.7
guidesymopt> initial guidesym value for identity orientation=    -20.00803549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10056605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.10056605     iterations=     8 aa    -0.534695E-01    0.296582         3.04022    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22313604     iterations=    11 aa     0.389088        0.736181E-01   -0.629505    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60081025     iterations=    15 aa      1.99165         1.31853       -0.618153    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68104192     iterations=    16 aa     -2.34931       -0.257082        0.749241    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30512983     iterations=    10 aa    -0.770104         1.07609       -0.330029    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.26748975     iterations=    11 aa     0.724868        0.632899        0.128961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39510679     iterations=     6 aa     -1.00480        -1.85769        0.938731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20739085     iterations=    10 aa     0.249154E-01   -0.528031         1.54647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40280557     iterations=    10 aa      1.95775         2.00021       -0.968053    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26748975     iterations=    18 aa     0.956135        0.241098       -0.737572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57511039     iterations=     9 aa    -0.931701       -0.534416        0.419812    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15822737     iterations=    15 aa      2.16427       -0.248536         2.28433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68104192     iterations=    13 aa     0.968470        0.116805         1.35779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57511039     iterations=     7 aa    -0.574241        -1.01693         1.37708    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13738534     iterations=     5 aa     0.879363         1.98484        -1.54641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64668480     iterations=    14 aa      1.18189         1.91754        0.345088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22248951     iterations=     8 aa     0.319223        0.522630       -0.534077    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26748975     iterations=    12 aa    -0.746977E-02     1.10389         1.69625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60081025     iterations=     9 aa      1.06901       -0.549800         2.68466    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29365814     iterations=    14 aa      1.67240        0.427962        0.168989    
guidesymopt> BEST orientation guidesym value     -21.26748975     for aa     0.9561349321        0.2410984923       -0.7375719557     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.7796697     RMS=    0.6451957374E-02
guidesymcheck> mean and sd:         0.3868755969        0.3152515682 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4070428605        0.3621402521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7870614458        3.0313315487       -3.8004735763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75107 E=    -121.627708371409     steps=  115 RMS= 0.58341E-02 Markov E=    -121.779669737520     t=     4433.8
guidesymopt> initial guidesym value for identity orientation=    -20.21320282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81762908    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31545269     iterations=     6 aa      1.04414        -2.85320        0.549565    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52351452     iterations=    10 aa    -0.466605        -2.17865         1.25391    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32539916     iterations=     9 aa     0.834024         1.54835        -2.09942    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92051275     iterations=    21 aa      2.26913       -0.390222        0.697347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33940374     iterations=    11 aa    -0.307413         2.12627         1.16020    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71163444     iterations=    12 aa     0.163126         2.37951        0.811515    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59783073     iterations=     9 aa     -1.05630        0.436245        -1.21989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44760606     iterations=    15 aa      1.71271       -0.915880         1.49046    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86757149     iterations=    36 aa     -1.93798         1.13516        0.971998E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.81762908     iterations=    12 aa    -0.906797        0.381829        0.329576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71977649     iterations=     8 aa      1.84172         1.49630       -0.505528    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.86757149     iterations=    27 aa     0.936108        0.691405         2.29838    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71977649     iterations=    12 aa     0.416604E-01   -0.848480        0.807666    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35335092     iterations=    14 aa     -1.04089         1.03637        0.912273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32539916     iterations=    11 aa     -1.52831       -0.355860         1.61340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40900422     iterations=    13 aa     0.622878         1.51532       -0.405006    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40900422     iterations=    16 aa     0.874996         1.41482       -0.654387    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92051275     iterations=    17 aa      1.97497        -1.04082        0.364603    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32539916     iterations=     7 aa     -1.41118        -1.27125         2.33830    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48578495     iterations=     6 aa      2.65941        -1.18504        0.911101    
guidesymopt> BEST orientation guidesym value     -20.92051275     for aa      2.269126751       -0.3902221638        0.6973469527     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6277084     RMS=    0.5834131995E-02
guidesymcheck> mean and sd:         0.4828323079        0.3553049032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5502704722        1.5502704722       -3.5476247417
guidesymcheck> mean and sd:         0.4649247684        0.3629533249 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.6399869323        2.6617746282       -3.7609895230
       9        1.9675445479        2.4660640162       -3.8336323644
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75108 E=     -120.3555999620 steps=   70 RMS= 0.60436E-02                               t=     4433.9
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75109 E=     -121.6280796465 steps=   44 RMS= 0.78976E-02                               t=     4433.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75110 E=    -121.628026864668     steps=   54 RMS= 0.71193E-02 Markov E=    -121.627708371409     t=     4433.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75111 E=    -121.474579454340     steps=   83 RMS= 0.77339E-02 Markov E=    -121.628026864668     t=     4434.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75112 E=    -121.174743738087     steps=   64 RMS= 0.64445E-02 Markov E=    -121.628026864668     t=     4434.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75113 E=    -120.079125801257     steps=   83 RMS= 0.50343E-02 Markov E=    -121.628026864668     t=     4434.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75114 E=    -120.456469384628     steps=   85 RMS= 0.74077E-02 Markov E=    -121.628026864668     t=     4434.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75115 E=    -121.250586843596     steps=   86 RMS= 0.78226E-02 Markov E=    -121.628026864668     t=     4434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75116 E=    -121.628836349621     steps=   88 RMS= 0.53656E-02 Markov E=    -121.628026864668     t=     4434.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75117 E=    -121.628264112913     steps=   94 RMS= 0.46502E-02 Markov E=    -121.628836349621     t=     4434.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75118 E=    -120.659044196995     steps=   77 RMS= 0.75673E-02 Markov E=    -121.628264112913     t=     4434.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75119 E=    -120.530853977395     steps=  144 RMS= 0.70721E-02 Markov E=    -121.628264112913     t=     4434.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75120 E=    -121.627651941225     steps=   57 RMS= 0.68991E-02 Markov E=    -121.628264112913     t=     4434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75121 E=    -120.168203076629     steps=   96 RMS= 0.75246E-02 Markov E=    -121.627651941225     t=     4434.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75122 E=    -120.383470038421     steps=  132 RMS= 0.79118E-02 Markov E=    -121.627651941225     t=     4434.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75123 E=    -120.611539813857     steps=   91 RMS= 0.40084E-02 Markov E=    -121.627651941225     t=     4434.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75124 E=    -121.550657574850     steps=   67 RMS= 0.77455E-02 Markov E=    -121.627651941225     t=     4434.7
guidesymopt> initial guidesym value for identity orientation=    -20.30505791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08283513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.84553366     iterations=     9 aa     -1.92041         1.36301        -1.74353    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46240368     iterations=     7 aa     0.857166         2.99847       -0.667340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81883918     iterations=    20 aa     0.960688E-01    -1.07249         1.73646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04934847     iterations=    12 aa    -0.165387        -1.09655        -2.07876    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27740128     iterations=    14 aa    -0.321398        -2.29005        0.784702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63868249     iterations=    13 aa    -0.696009        0.982881        -2.39908    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61344806     iterations=     8 aa     -1.19331        -2.32667        0.406814E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.08283513     iterations=    15 aa      1.36570        -1.74654       -0.101990    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84553366     iterations=    14 aa    -0.333802        -1.91338        0.849930    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51390651     iterations=    19 aa      2.44435        0.432684         2.18957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81883918     iterations=    10 aa      1.93108         1.09115       -0.220764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49580259     iterations=     6 aa     0.273474         1.49955        0.672731E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81883918     iterations=    12 aa     -1.01601        0.227247E-01    -1.35546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08283513     iterations=     7 aa      2.09233         1.83327         1.38843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04934847     iterations=    13 aa     -2.31261        0.558449E-01    0.597662    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73972639     iterations=     8 aa     -2.43851        0.272146        -1.32234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08283513     iterations=    13 aa    -0.572622        0.729734       -0.167915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73019557     iterations=     7 aa      2.52642        0.271694        -1.06350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43387827     iterations=     9 aa      1.88035        -1.91165       -0.577307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81883918     iterations=    17 aa      2.19211        -1.39149        -1.25135    
guidesymopt> BEST orientation guidesym value     -21.27740128     for aa    -0.3213980184        -2.290053215        0.7847020126     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5506576     RMS=    0.7745457667E-02
guidesymcheck> mean and sd:         0.4071493111        0.2970478953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5102601374        1.5102601374       -3.8078172776
guidesymcheck> mean and sd:         0.3901420521        0.2722454388 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75125 E=    -120.767080924851     steps=   64 RMS= 0.60443E-02 Markov E=    -121.550657574850     t=     4434.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75126 E=    -118.639328039050     steps=   72 RMS= 0.51818E-02 Markov E=    -121.550657574850     t=     4434.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75127 E=    -120.307838995707     steps=  102 RMS= 0.70757E-02 Markov E=    -121.550657574850     t=     4434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75128 E=    -120.650905902776     steps=   74 RMS= 0.64963E-02 Markov E=    -121.550657574850     t=     4434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75129 E=    -121.251569867187     steps=   77 RMS= 0.69244E-02 Markov E=    -121.550657574850     t=     4434.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75130 E=    -120.388230420498     steps=   86 RMS= 0.67832E-02 Markov E=    -121.550657574850     t=     4435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75131 E=    -121.550588420117     steps=   66 RMS= 0.61694E-02 Markov E=    -121.550657574850     t=     4435.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75132 E=    -121.550293982066     steps=   60 RMS= 0.79060E-02 Markov E=    -121.550588420117     t=     4435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75133 E=    -121.109005684477     steps=   75 RMS= 0.72569E-02 Markov E=    -121.550293982066     t=     4435.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75134 E=    -119.822878071929     steps=  180 RMS= 0.70653E-02 Markov E=    -121.550293982066     t=     4435.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75135 E=    -120.425612847984     steps=   70 RMS= 0.76165E-02 Markov E=    -121.550293982066     t=     4435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75136 E=    -119.266299428527     steps=  106 RMS= 0.71006E-02 Markov E=    -121.550293982066     t=     4435.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75137 E=    -120.124426192121     steps=  103 RMS= 0.76098E-02 Markov E=    -121.550293982066     t=     4435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75138 E=    -119.286426601793     steps=  101 RMS= 0.72744E-02 Markov E=    -121.550293982066     t=     4435.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75139 E=    -121.206489145704     steps=  194 RMS= 0.74797E-02 Markov E=    -121.550293982066     t=     4435.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75140 E=    -120.469734370713     steps=   94 RMS= 0.59976E-02 Markov E=    -121.550293982066     t=     4435.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75141 E=    -121.551189296739     steps=  167 RMS= 0.63286E-02 Markov E=    -121.550293982066     t=     4435.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75142 E=    -121.550853225273     steps=  102 RMS= 0.67811E-02 Markov E=    -121.551189296739     t=     4435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75143 E=    -121.551599226376     steps=   55 RMS= 0.48662E-02 Markov E=    -121.550853225273     t=     4435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75144 E=    -119.687126201396     steps=  100 RMS= 0.65433E-02 Markov E=    -121.551599226376     t=     4435.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75145 E=    -120.255623034886     steps=  117 RMS= 0.75655E-02 Markov E=    -121.551599226376     t=     4435.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75146 E=    -121.550694677429     steps=   79 RMS= 0.76289E-02 Markov E=    -121.551599226376     t=     4436.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75147 E=    -121.550743945547     steps=   67 RMS= 0.73039E-02 Markov E=    -121.550694677429     t=     4436.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75148 E=    -120.278675880468     steps=  124 RMS= 0.64569E-02 Markov E=    -121.550743945547     t=     4436.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75149 E=    -120.827202057763     steps=  126 RMS= 0.65735E-02 Markov E=    -121.550743945547     t=     4436.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75150 E=    -120.547866898618     steps=  107 RMS= 0.53543E-02 Markov E=    -121.550743945547     t=     4436.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75151 E=    -119.511181372650     steps=   95 RMS= 0.78590E-02 Markov E=    -121.550743945547     t=     4436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75152 E=    -120.843262015622     steps=  100 RMS= 0.74062E-02 Markov E=    -121.550743945547     t=     4436.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75153 E=    -120.231349370388     steps=   73 RMS= 0.79575E-02 Markov E=    -121.550743945547     t=     4436.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75154 E=    -120.662753365307     steps=  100 RMS= 0.72342E-02 Markov E=    -121.550743945547     t=     4436.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75155 E=    -121.473973222454     steps=   71 RMS= 0.79790E-02 Markov E=    -121.550743945547     t=     4436.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75156 E=    -120.511891181842     steps=  101 RMS= 0.73817E-02 Markov E=    -121.550743945547     t=     4436.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75157 E=    -120.045809522167     steps=   98 RMS= 0.69375E-02 Markov E=    -121.550743945547     t=     4436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75158 E=    -121.270575003194     steps=  139 RMS= 0.50974E-02 Markov E=    -121.550743945547     t=     4436.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75159 E=    -120.945787313015     steps=   62 RMS= 0.66053E-02 Markov E=    -121.550743945547     t=     4436.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75160 E=    -120.911497490932     steps=   91 RMS= 0.77023E-02 Markov E=    -121.550743945547     t=     4436.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75161 E=    -121.548637934437     steps=   54 RMS= 0.76524E-02 Markov E=    -121.550743945547     t=     4436.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75162 E=    -120.209764424991     steps=  169 RMS= 0.48206E-02 Markov E=    -121.548637934437     t=     4436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75163 E=    -121.550380334480     steps=   63 RMS= 0.75727E-02 Markov E=    -121.548637934437     t=     4436.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75164 E=    -120.819797046975     steps=  113 RMS= 0.58714E-02 Markov E=    -121.550380334480     t=     4437.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75165 E=    -119.665113708502     steps=  146 RMS= 0.62280E-02 Markov E=    -121.550380334480     t=     4437.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75166 E=    -121.322402999886     steps=   67 RMS= 0.73174E-02 Markov E=    -121.550380334480     t=     4437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75167 E=    -120.378461038746     steps=   56 RMS= 0.62767E-02 Markov E=    -121.550380334480     t=     4437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75168 E=    -121.550789623154     steps=   70 RMS= 0.64091E-02 Markov E=    -121.550380334480     t=     4437.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75169 E=    -120.661817732410     steps=  178 RMS= 0.76740E-02 Markov E=    -121.550789623154     t=     4437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75170 E=    -120.655269101936     steps=   92 RMS= 0.79721E-02 Markov E=    -121.550789623154     t=     4437.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75171 E=    -120.393894698862     steps=  107 RMS= 0.68412E-02 Markov E=    -121.550789623154     t=     4437.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75172 E=    -121.311628562955     steps=   85 RMS= 0.52067E-02 Markov E=    -121.550789623154     t=     4437.4
guidesymopt> initial guidesym value for identity orientation=    -20.17037999    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61883588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35135462     iterations=     9 aa     0.832007         1.66257         1.01520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57368416     iterations=     8 aa      1.15374        0.452102        -1.33543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15254752     iterations=     7 aa      1.19116       -0.556209         1.22814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17420908     iterations=     8 aa     0.354653       -0.148499        -2.11404    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71359038     iterations=     6 aa     0.933577        0.102629         1.35602    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21960373     iterations=    13 aa     0.938351        -2.92295       -0.439038E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61883588     iterations=    12 aa      2.30704       -0.559776       -0.572093    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85567390     iterations=    14 aa     0.110148        -1.07827         1.74096    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06787169     iterations=    18 aa    -0.633122         1.13706         2.51196    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06787169     iterations=    17 aa    -0.781452E-01     1.09052         1.75407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15254752     iterations=     9 aa    -0.193341         1.93798       -0.433321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42024821     iterations=     9 aa    -0.800629        -2.04783        -1.35320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64316453     iterations=    12 aa     0.619871        -2.13272       -0.837705    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22738171     iterations=    14 aa     0.292339       -0.465548        -1.86164    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85567390     iterations=    10 aa     0.663403         2.17405        0.603950    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57893621     iterations=     9 aa     0.176351       -0.944457         1.21235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33548602     iterations=    11 aa      1.48058        0.427176        0.720506    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55414222     iterations=    24 aa     -1.72315        -1.35081       -0.599622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33548602     iterations=    13 aa     -1.48680        0.744854       -0.450415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52014191     iterations=     8 aa      1.42977        -1.67045        0.297429E-01
guidesymopt> BEST orientation guidesym value     -21.06787169     for aa    -0.6331222450         1.137058051         2.511955709     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3116286     RMS=    0.5206664430E-02
guidesymcheck> mean and sd:         0.4297103171        0.3657800457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.1114694249        2.1114694249       -3.4226751303
guidesymcheck> mean and sd:         0.4494924803        0.4155759772 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.5280814056        4.6395508305       -3.4226751303
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75173 E=    -120.221797948099     steps=  121 RMS= 0.67565E-02 Markov E=    -121.311628562955     t=     4437.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75174 E=    -119.975457886353     steps=   69 RMS= 0.68388E-02 Markov E=    -121.311628562955     t=     4437.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75175 E=    -120.176451530504     steps=   82 RMS= 0.74713E-02 Markov E=    -121.311628562955     t=     4437.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75176 E=    -120.190325329233     steps=  124 RMS= 0.70221E-02 Markov E=    -121.311628562955     t=     4437.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75177 E=    -120.962834594895     steps=   81 RMS= 0.78575E-02 Markov E=    -121.311628562955     t=     4437.7
guidesymopt> initial guidesym value for identity orientation=    -20.20339989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30746482    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82659043     iterations=    10 aa     0.921813        0.452483E-01     1.29742    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87256955     iterations=    12 aa     -1.10016       -0.143430         1.78881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36598675     iterations=    16 aa     0.608082        -1.64962        0.439082    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82659043     iterations=    13 aa     0.943529        0.292532         1.76023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53989567     iterations=    13 aa     -1.45408        0.562931        -1.01534    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15681158     iterations=    14 aa      1.00149        0.131315        -1.03264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47564573     iterations=    15 aa     -1.46729       -0.640548         2.13939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22382184     iterations=     9 aa      1.33241        -2.41466       -0.261066    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82659043     iterations=    14 aa     0.735709       -0.437223        0.204531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30746482     iterations=    10 aa     0.139579        0.210246E-01    0.489889E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40730141     iterations=    17 aa      2.31835         1.37312        -1.38864    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15681158     iterations=     9 aa     -2.10055       -0.693605       -0.420783    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53989567     iterations=    18 aa      1.55018       -0.959478        -1.20578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87256955     iterations=    15 aa    -0.394168        0.880421       -0.553158    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47564573     iterations=     9 aa     -1.19082        -1.95689        -1.55801    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15681158     iterations=     7 aa    -0.199204        -2.31698        0.863338    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82659043     iterations=    23 aa     0.883239        0.747190         2.47873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76435671     iterations=    12 aa    -0.721561       -0.585151       -0.914734E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34506553     iterations=    13 aa      1.36324        -1.25494         1.77164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72199811     iterations=    16 aa     -2.03472       -0.848282       -0.880351    
guidesymopt> BEST orientation guidesym value     -21.15681158     for aa     -2.100550422       -0.6936054567       -0.4207834067     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9628346     RMS=    0.7857524567E-02
guidesymcheck> mean and sd:         0.4303867730        0.3320558750 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3889581113        0.2675531543 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75178 E=    -120.913019374396     steps=   66 RMS= 0.78073E-02 Markov E=    -120.962834594895     t=     4437.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75179 E=    -120.654064039756     steps=   92 RMS= 0.70086E-02 Markov E=    -120.962834594895     t=     4437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75180 E=    -120.753892072849     steps=   84 RMS= 0.61605E-02 Markov E=    -120.962834594895     t=     4437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75181 E=    -120.558365982948     steps=   63 RMS= 0.65324E-02 Markov E=    -120.962834594895     t=     4437.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75182 E=    -120.987298327102     steps=   75 RMS= 0.67219E-02 Markov E=    -120.962834594895     t=     4438.0
guidesymopt> initial guidesym value for identity orientation=    -20.41641455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01249072    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51773596     iterations=     9 aa      1.99019        -2.19710        0.668043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69162917     iterations=     8 aa      1.65846        0.557155        -2.10693    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25577307     iterations=    14 aa     -2.17601        -1.49909         1.18447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43988360     iterations=     9 aa     -1.93205        -2.36448       -0.182708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63697294     iterations=     9 aa     0.135456       -0.484140E-01   -0.636889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75154143     iterations=    10 aa     -2.40924        -1.31356        -1.90148    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25577307     iterations=    14 aa     -2.23213        0.575405        0.442019    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63908297     iterations=    11 aa    -0.573938        -1.16021         1.70399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62095289     iterations=     7 aa     0.515257         1.89328         1.91858    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62095289     iterations=    10 aa     -1.22393        -1.20921         1.17061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77006141     iterations=    13 aa     -1.23858        0.815670        -1.24765    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.05995876     iterations=    17 aa      2.41267        0.598129         1.10691    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62095289     iterations=    12 aa     -1.21370        -1.22498         1.18625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44302168     iterations=    11 aa     -1.19368         1.47645       -0.659186    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05995876     iterations=    13 aa    -0.887113        0.371658        0.828230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20517273     iterations=    12 aa     0.192051         1.01425         1.27625    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.20517273     iterations=    15 aa      1.06522       -0.467035        -2.00169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95999905     iterations=     7 aa    -0.319574       -0.804549        0.239418    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.25577307     iterations=     9 aa     0.620539       -0.620547       -0.207969    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25577307     iterations=     7 aa     0.457158E-01   -0.982992        -1.57899    
guidesymopt> BEST orientation guidesym value     -21.25577307     for aa     -2.176010754        -1.499088655         1.184473962     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9872983     RMS=    0.6721912302E-02
guidesymcheck> mean and sd:         0.4497623171        0.3598435435 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8212690134        1.8212690134       -3.3111941691
guidesymcheck> mean and sd:         0.4750579278        0.3661444560 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75183 E=    -119.714444241827     steps=   94 RMS= 0.62538E-02 Markov E=    -120.987298327102     t=     4438.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75184 E=    -120.329456972784     steps=   94 RMS= 0.75803E-02 Markov E=    -120.987298327102     t=     4438.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75185 E=    -119.530958823622     steps=   83 RMS= 0.76689E-02 Markov E=    -120.987298327102     t=     4438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75186 E=    -120.141516343177     steps=  101 RMS= 0.75516E-02 Markov E=    -120.987298327102     t=     4438.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75187 E=    -120.077123073321     steps=  105 RMS= 0.55679E-02 Markov E=    -120.987298327102     t=     4438.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75188 E=    -120.902654877451     steps=  101 RMS= 0.61113E-02 Markov E=    -120.987298327102     t=     4438.3
guidesymopt> initial guidesym value for identity orientation=    -20.37645584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89057711    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00562493     iterations=     8 aa     -1.74650         1.49866        0.231862E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60989966     iterations=    10 aa     0.410769        0.573683         2.89766    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50173619     iterations=    13 aa      1.06980         1.95684         1.03848    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87136736     iterations=    10 aa    -0.958487         2.29720        0.945144    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68842354     iterations=    16 aa     0.946798         1.29505       -0.477005    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14406669     iterations=    12 aa     -2.17741       -0.560926       -0.497644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00562493     iterations=    10 aa    -0.239206       -0.987827        -2.00276    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58744979     iterations=     8 aa      1.47459        0.389814        0.393979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46402286     iterations=    14 aa     -2.93513        0.468865       -0.840198E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68842354     iterations=    14 aa    -0.759623        -1.36800       -0.286357    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50032453     iterations=    16 aa     -2.00505        0.164031       -0.473401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46473031     iterations=     8 aa     0.696914E-01    0.739190        -3.00717    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58744979     iterations=    10 aa      1.50428        0.178090        0.169153    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64377325     iterations=    10 aa      1.34352         1.01358        -1.18532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46473031     iterations=     9 aa      1.95099         2.00181        0.546840    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58744979     iterations=    18 aa     0.810502         1.59373         1.67885    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57417690     iterations=    11 aa    -0.350224        0.586460        0.953790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89835873     iterations=    13 aa    -0.920233        0.350493        0.811846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80085143     iterations=    12 aa     0.253134         1.11035        0.365789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87136736     iterations=    12 aa    -0.288015         2.36749        0.703034    
guidesymopt> BEST orientation guidesym value     -21.14406669     for aa     -2.177409513       -0.5609260054       -0.4976436628     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9026549     RMS=    0.6111346800E-02
guidesymcheck> mean and sd:         0.4669638868        0.3704491288 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.9544885457        1.9544885457       -3.3918784754
guidesymcheck> mean and sd:         0.4387684231        0.3173962611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4150196952        3.3695082409       -3.3918784754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75189 E=    -120.036731503703     steps=   81 RMS= 0.64157E-02 Markov E=    -120.902654877451     t=     4438.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75190 E=    -121.179008080911     steps=   70 RMS= 0.63940E-02 Markov E=    -120.902654877451     t=     4438.5
guidesymopt> initial guidesym value for identity orientation=    -20.07274040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74680655    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74680655     iterations=    12 aa    -0.445904       -0.816302        0.542307    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74680655     iterations=    13 aa    -0.468549         2.40214         1.00737    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09119716     iterations=    10 aa     0.515893        0.745235        0.346298    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69207075     iterations=    11 aa      2.29074        0.475603        0.954254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76091546     iterations=    19 aa     -2.02118         1.16229        0.206141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69207075     iterations=    15 aa    -0.683769        0.704692       -0.245191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.74680655     iterations=    18 aa    -0.856334       -0.379838       -0.670055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74680655     iterations=    10 aa     -1.02467        0.587504E-01    -1.54131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24143047     iterations=     9 aa    -0.102588         1.01270       -0.346811    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23319739     iterations=    12 aa     0.416055         2.54328       -0.327801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28607764     iterations=    27 aa     0.487308       -0.532699        -2.61416    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09119716     iterations=    15 aa      1.04261       -0.440012        -2.16087    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74680655     iterations=    16 aa      1.61310         1.53096       -0.212893E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24854138     iterations=    13 aa     -1.93701        0.959699E-01    0.250663    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76091546     iterations=    11 aa     -1.61538         1.67036       -0.757334E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39551298     iterations=    20 aa      1.69766        0.630489        -2.09964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48639500     iterations=    14 aa     -1.18513         1.00966        -1.51383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69207075     iterations=    12 aa     0.670496        -2.14267       -0.676015    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19299413     iterations=     6 aa    -0.150710E-01    0.919352         2.70385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68180139     iterations=    14 aa      1.95819        -1.74489        -1.02988    
guidesymopt> BEST orientation guidesym value     -21.09119716     for aa     0.5158925505        0.7452347562        0.3462979586     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1790081     RMS=    0.6394005593E-02
guidesymcheck> mean and sd:         0.4403045413        0.3773238632 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.1850924024        2.1850924024       -3.6181410127
guidesymcheck> mean and sd:         0.4723582490        0.4237541829 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.1108921832        2.4540673055       -3.0022237037
      63        2.1493121246        2.1541858526       -3.4560778431
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75191 E=     -120.5606206681 steps=   68 RMS= 0.71090E-02                               t=     4438.6
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75192 E=     -121.1812210337 steps=   62 RMS= 0.59176E-02                               t=     4438.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75193 E=    -119.816611131293     steps=  129 RMS= 0.72700E-02 Markov E=    -121.179008080911     t=     4438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75194 E=    -120.174238615612     steps=   93 RMS= 0.74593E-02 Markov E=    -121.179008080911     t=     4438.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75195 E=    -121.173886075810     steps=   64 RMS= 0.78751E-02 Markov E=    -121.179008080911     t=     4438.8
guidesymopt> initial guidesym value for identity orientation=    -20.10357415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67637866    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44234409     iterations=    15 aa      1.47267        0.520896        0.164878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55675572     iterations=    10 aa      2.08887         1.52183       -0.243229    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.11762686     iterations=    11 aa     0.635601        0.640249        0.100455E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78237501     iterations=     8 aa     -1.49420         1.77313       -0.136034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50713801     iterations=     8 aa    -0.897320E-02    -2.24711         2.06138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73137966     iterations=    11 aa      1.89546        -1.06565        0.191616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73137966     iterations=    12 aa    -0.838561        0.500320        0.260286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27723679     iterations=     6 aa      1.68780         1.92958        0.911326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80685975     iterations=    11 aa     -1.05688        0.292574        -1.94713    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73137966     iterations=    16 aa     0.300520E-01     1.11301        -1.67184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50643492     iterations=    17 aa    -0.501177        -1.53632         1.68951    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33400567     iterations=    18 aa     0.135051       -0.280744         2.20976    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78237501     iterations=    10 aa     -1.88290         1.35139        0.115533    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11762686     iterations=    17 aa     -2.01913         1.96084        -1.36316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78237501     iterations=    10 aa     0.940543        0.262349         1.88327    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.11762686     iterations=    14 aa     0.980362        -2.36755         1.14754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27946896     iterations=     8 aa     -1.64052       -0.129681       -0.840900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73137966     iterations=    10 aa     -1.08137       -0.255290         1.65938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50713801     iterations=     8 aa     -1.54447        0.742179       -0.772026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17114298     iterations=     5 aa    -0.948942         1.45095       -0.139973    
guidesymopt> BEST orientation guidesym value     -21.11762686     for aa     0.9803620226        -2.367547911         1.147540986     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1738861     RMS=    0.7875087038E-02
guidesymcheck> mean and sd:         0.4698873271        0.4213841628 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.1031440658        2.1031440658       -3.4624625814
      28        2.1874334502        2.1874334502       -3.0052977442
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75196 E=     -121.1814265706 steps=   68 RMS= 0.54249E-02                               t=     4438.8
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75197 E=     -120.5597882747 steps=   63 RMS= 0.69044E-02                               t=     4438.9
guidesymcheck> mean and sd:         0.4386379348        0.3693387830 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.1291070817        2.1386975491       -3.5737552254
guidesymcheck> new minimum improves the energy from     -121.1738861     to     -121.1814266    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75198 E=    -118.591341487701     steps=  112 RMS= 0.72881E-02 Markov E=    -121.181426570591     t=     4438.9
guidesymopt> initial guidesym value for identity orientation=    -20.05691062    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68997175    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76578880     iterations=    16 aa     -2.15544        -1.74585         1.19900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23303620     iterations=    13 aa      1.18125       -0.281046        0.223327E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08305202     iterations=    12 aa     0.784781        0.467549       -0.445175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62160233     iterations=    15 aa     -2.31646       -0.760890       -0.962365    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08305202     iterations=    15 aa    -0.953117        0.982632         2.81480    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29368050     iterations=    14 aa      1.23026       -0.692681         1.10148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29368050     iterations=     7 aa     0.122601        -1.33896       -0.528589    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08305202     iterations=    14 aa     -1.31401        -1.81728        0.182553    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26779038     iterations=    14 aa    -0.767139         1.85899         1.97957    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.08305202     iterations=    23 aa     0.693473        0.583269       -0.143860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36097997     iterations=    12 aa    -0.733543         1.75975        0.778952    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63235979     iterations=    10 aa     -1.18989         2.27016         1.42417    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08305202     iterations=     9 aa     -2.25239       -0.496838       -0.595350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73245701     iterations=    10 aa    -0.376612       -0.849183        0.715631    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76578880     iterations=     8 aa     0.932917        0.187887         1.75639    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46628071     iterations=     8 aa      1.19217        -1.10931        -1.28987    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13280533     iterations=     8 aa     0.246018E-01    0.927663E-01    -1.70084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22244114     iterations=     6 aa    -0.150636E-01    0.296885       -0.176084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76578880     iterations=    16 aa     0.937079        0.233707         1.84020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62160233     iterations=    18 aa      1.27405       -0.269671        -2.65745    
guidesymopt> BEST orientation guidesym value     -21.08305202     for aa     -1.314014525        -1.817280962        0.1825532874     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1814266     RMS=    0.7288053054E-02
guidesymcheck> mean and sd:         0.4713186361        0.4209280342 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.0414387235        2.0414387235       -3.4561781873
      28        2.2134495299        2.2134495299       -2.9993253901
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75199 E=     -121.1807138821 steps=   57 RMS= 0.79211E-02                               t=     4439.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75200 E=     -120.5603272081 steps=   70 RMS= 0.56616E-02                               t=     4439.1
guidesymcheck> mean and sd:         0.4375198095        0.3708838942 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0683472273        2.0759349645       -3.5716656762
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75201 E=    -120.911169084277     steps=   98 RMS= 0.46224E-02 Markov E=    -121.181426570591     t=     4439.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75202 E=    -120.682308482641     steps=   79 RMS= 0.54750E-02 Markov E=    -121.181426570591     t=     4439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75203 E=    -121.180983761706     steps=   51 RMS= 0.55454E-02 Markov E=    -121.181426570591     t=     4439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75204 E=    -120.034591073456     steps=  101 RMS= 0.64157E-02 Markov E=    -121.180983761706     t=     4439.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75205 E=    -121.180643575884     steps=   72 RMS= 0.65504E-02 Markov E=    -121.180983761706     t=     4439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75206 E=    -121.180406150077     steps=  105 RMS= 0.77794E-02 Markov E=    -121.180643575884     t=     4439.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75207 E=    -121.001512536829     steps=   79 RMS= 0.51626E-02 Markov E=    -121.180406150077     t=     4439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75208 E=    -120.082167566023     steps=   80 RMS= 0.71340E-02 Markov E=    -121.180406150077     t=     4439.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75209 E=    -119.891070763209     steps=   86 RMS= 0.63863E-02 Markov E=    -121.180406150077     t=     4439.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75210 E=    -121.179145505728     steps=   59 RMS= 0.77404E-02 Markov E=    -121.180406150077     t=     4439.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75211 E=    -119.821746814022     steps=   92 RMS= 0.76464E-02 Markov E=    -121.179145505728     t=     4439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75212 E=    -120.226374350380     steps=  103 RMS= 0.65645E-02 Markov E=    -121.179145505728     t=     4439.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75213 E=    -121.119729916288     steps=   53 RMS= 0.66977E-02 Markov E=    -121.179145505728     t=     4439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75214 E=    -121.180660371770     steps=   55 RMS= 0.66507E-02 Markov E=    -121.179145505728     t=     4439.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75215 E=    -120.302679120982     steps=   90 RMS= 0.62774E-02 Markov E=    -121.180660371770     t=     4439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75216 E=    -120.070480158291     steps=  103 RMS= 0.59958E-02 Markov E=    -121.180660371770     t=     4439.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75217 E=    -121.180226867733     steps=   55 RMS= 0.73739E-02 Markov E=    -121.180660371770     t=     4439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75218 E=    -120.980749332946     steps=  121 RMS= 0.74908E-02 Markov E=    -121.180226867733     t=     4439.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75219 E=    -120.192880174364     steps=   71 RMS= 0.68335E-02 Markov E=    -121.180226867733     t=     4440.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75220 E=    -120.493032918375     steps=  120 RMS= 0.71907E-02 Markov E=    -121.180226867733     t=     4440.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75221 E=    -120.208036278404     steps=   84 RMS= 0.78681E-02 Markov E=    -121.180226867733     t=     4440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75222 E=    -119.391766435432     steps=   89 RMS= 0.54637E-02 Markov E=    -121.180226867733     t=     4440.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75223 E=    -118.488488275302     steps=   86 RMS= 0.67834E-02 Markov E=    -121.180226867733     t=     4440.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75224 E=    -119.287765248867     steps=  108 RMS= 0.76181E-02 Markov E=    -121.180226867733     t=     4440.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75225 E=    -121.322533717725     steps=   86 RMS= 0.60676E-02 Markov E=    -121.180226867733     t=     4440.3
guidesymopt> initial guidesym value for identity orientation=    -20.14189341    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77961264    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05160727     iterations=    13 aa      1.03428       -0.338756        -2.09340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66976449     iterations=     9 aa     -1.07620       -0.110038         1.62231    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57522253     iterations=     7 aa     0.241858        -2.07210        -2.34189    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37640677     iterations=    10 aa    -0.740147       -0.860926         1.06517    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51740403     iterations=    13 aa      2.07793       -0.573299        -1.46986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77961264     iterations=    24 aa     -1.23027         1.85735       -0.253916    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33985807     iterations=     8 aa      1.06712         1.42393        -2.57268    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57522253     iterations=     8 aa      1.21592        0.901213        0.851811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33985807     iterations=    13 aa     0.852236        -1.79170       -0.628163    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57522253     iterations=     9 aa     0.529923        -1.86806        -2.15065    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33985807     iterations=    10 aa     0.804798        -1.82052       -0.663908    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77961264     iterations=     9 aa     0.937607       -0.229441        0.953390    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20966620     iterations=     9 aa      1.12960        -2.35558        0.332688    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46551698     iterations=     8 aa    -0.822877E-01     1.18018        0.653997    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.05160727     iterations=    15 aa     0.410809        0.791260        0.509259    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21939700     iterations=    11 aa      1.39368       -0.808596         1.92460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42117657     iterations=     9 aa     -1.02966        -1.21200         1.05371    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05160727     iterations=    17 aa     -2.44585        0.364638       -0.959904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64897354     iterations=     8 aa      2.09750        0.611592       -0.677714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21308506     iterations=    16 aa     -1.14179         1.93511        0.188304    
guidesymopt> BEST orientation guidesym value     -21.05160727     for aa      1.034283241       -0.3387555632        -2.093396569     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3225337     RMS=    0.6067590831E-02
guidesymcheck> mean and sd:         0.4597764732        0.3820769967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6635452544        1.6635452544       -3.5628559204
guidesymcheck> mean and sd:         0.4166292970        0.3271638439 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7934347624        1.8444674799       -2.8608942187
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75226 E=    -121.485546343961     steps=   87 RMS= 0.46229E-02 Markov E=    -121.322533717725     t=     4440.4
guidesymopt> initial guidesym value for identity orientation=    -19.87154263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31164028    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93176818     iterations=     8 aa    -0.402481         2.14228       -0.186760    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00540598     iterations=     9 aa      2.23156        -1.98822        0.576105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05438109     iterations=    14 aa    -0.175195       -0.735870E-01   -0.149793    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55772924     iterations=    14 aa     -1.02837        0.618903        -2.41071    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.72491734     iterations=    11 aa      1.28374        -2.26836         1.29146    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67534988     iterations=     9 aa     0.958455        0.489222         2.13236    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72491734     iterations=    16 aa     -2.35682        0.695787        -1.09811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02594272     iterations=    16 aa     0.800971         1.13612        -1.57600    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67534988     iterations=    15 aa     0.827895       -0.298863        0.627989    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72491734     iterations=    15 aa     0.302140        0.935254        0.895732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96074065     iterations=     9 aa      2.07798        -1.29130       -0.482883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55772924     iterations=    10 aa    -0.123986         2.40066        0.865861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02694002     iterations=     8 aa    -0.311174       -0.425283         1.99422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31164028     iterations=    17 aa      1.29128         2.05107        0.592350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96895635     iterations=     5 aa    -0.634930       -0.394618        -2.22116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13416504     iterations=    13 aa     0.683499       -0.603873E-01    -1.09259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05388198     iterations=    16 aa     -2.29795        0.412564         1.76831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67534988     iterations=    15 aa     0.492455       -0.724953       -0.547141    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13251899     iterations=     7 aa      1.97581        0.789421         1.26825    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72491734     iterations=    10 aa      1.01495        0.929273E-01    -1.25256    
guidesymopt> BEST orientation guidesym value     -20.72491734     for aa     -2.356822247        0.6957874023        -1.098112271     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4855463     RMS=    0.4622910602E-02
guidesymcheck> mean and sd:         0.4265483598        0.3394401884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.0240048392        2.0240048392       -3.3846536527
guidesymcheck> mean and sd:         0.4397871920        0.3154544388 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75227 E=    -120.305683335090     steps=  121 RMS= 0.70048E-02 Markov E=    -121.485546343961     t=     4440.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75228 E=    -120.517122209719     steps=  105 RMS= 0.42512E-02 Markov E=    -121.485546343961     t=     4440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75229 E=    -120.904176711675     steps=   83 RMS= 0.77651E-02 Markov E=    -121.485546343961     t=     4440.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75230 E=    -121.305130201509     steps=   75 RMS= 0.71643E-02 Markov E=    -121.485546343961     t=     4440.6
guidesymopt> initial guidesym value for identity orientation=    -19.93343313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68700197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12355088     iterations=    14 aa     0.891357       -0.548299         2.74825    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12355088     iterations=    13 aa     0.202082         2.43627        0.327172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06099309     iterations=    10 aa     0.144538       -0.602192        -1.53670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29498348     iterations=     7 aa     0.765309         1.45030        -2.51655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68153321     iterations=    15 aa      1.24804       -0.118845E-01    -1.39163    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68700197     iterations=    16 aa    -0.609140         1.10268         2.42121    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10340902     iterations=    17 aa      1.31514       -0.789123         1.51959    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95562789     iterations=     7 aa     -2.27875        -1.47434       -0.871396    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14643074     iterations=    13 aa     -1.42777         1.87694         1.71386    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17465189     iterations=    16 aa     0.899401       -0.892159       -0.229723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54222330     iterations=    13 aa     -2.25080        -1.39476         1.08623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97615108     iterations=     9 aa     0.809511        0.866200        -1.89836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50804845     iterations=     9 aa     0.642278         2.20329        0.532365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68153321     iterations=    19 aa    -0.600054         1.30280         2.11758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95562789     iterations=     7 aa     0.676840        0.482468        -2.05753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04940327     iterations=    11 aa      1.16418        0.991004        0.121503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31727537     iterations=    16 aa     -1.48969       -0.831018        0.656848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68153321     iterations=    14 aa    -0.368302        -2.06358        0.769290    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31727537     iterations=    19 aa      1.02188         1.26426         1.30177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17465189     iterations=    13 aa      1.34770        0.127460E-01     1.12584    
guidesymopt> BEST orientation guidesym value     -20.68700197     for aa    -0.6091399319         1.102684122         2.421208465     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3051302     RMS=    0.7164325492E-02
guidesymcheck> mean and sd:         0.4819844561        0.3467894399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5547087314        1.5547087314       -3.2442685258
guidesymcheck> mean and sd:         0.4613728799        0.3552645499 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5637948036        1.7815714140       -2.7366376710
      63        2.0508471905        2.2739947956       -3.2194000247
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75231 E=     -120.8381376079 steps=   56 RMS= 0.54328E-02                               t=     4440.7
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75232 E=     -120.7808590922 steps=   37 RMS= 0.57032E-02                               t=     4440.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75233 E=    -119.114232867143     steps=   89 RMS= 0.59401E-02 Markov E=    -121.305130201509     t=     4440.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75234 E=    -119.395407011097     steps=   77 RMS= 0.75362E-02 Markov E=    -121.305130201509     t=     4440.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75235 E=    -119.658746602752     steps=  156 RMS= 0.50181E-02 Markov E=    -121.305130201509     t=     4440.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75236 E=    -121.305013652349     steps=   73 RMS= 0.59890E-02 Markov E=    -121.305130201509     t=     4441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75237 E=    -121.304532342178     steps=  110 RMS= 0.70590E-02 Markov E=    -121.305013652349     t=     4441.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75238 E=    -120.618423053127     steps=  110 RMS= 0.73571E-02 Markov E=    -121.304532342178     t=     4441.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75239 E=    -121.319205432923     steps=   79 RMS= 0.78679E-02 Markov E=    -121.304532342178     t=     4441.1
guidesymopt> initial guidesym value for identity orientation=    -19.86337802    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62475018    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42392335     iterations=    10 aa     -1.12273        0.105772        -1.65259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11679959     iterations=    10 aa     -1.82431        0.941243       -0.930912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10656812     iterations=    10 aa      1.09188         2.06428       -0.942709    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29083607     iterations=    18 aa    -0.373779       -0.942347        -2.46435    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62475018     iterations=     7 aa     0.658880        -2.39956         1.01005    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34684047     iterations=    12 aa      1.05401        0.101469         1.43903    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29083607     iterations=    13 aa     0.329723       -0.716973       -0.959865    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.79131032     iterations=    13 aa    -0.831954        0.546620        0.222414    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24073190     iterations=    12 aa     0.500471         2.28877         1.19309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62475018     iterations=    13 aa    -0.334171E-01    0.981698         1.45426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42392335     iterations=    10 aa      1.05654         1.89156        0.283157    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97381509     iterations=     8 aa     0.967261E-01    0.248534        -1.31477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10058854     iterations=    17 aa      1.27850         1.00773         2.24362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34274953     iterations=    20 aa      1.61454         1.71143        0.334326    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79131032     iterations=    20 aa      1.50980         2.47528         1.55232    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79131032     iterations=    10 aa     0.729433E-01    -2.31060       -0.929941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10613902     iterations=    10 aa    -0.339981        -1.47400       -0.908435    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62475018     iterations=    10 aa     -2.30344         1.37619        -1.25127    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79131032     iterations=    17 aa     0.601181        -2.14731       -0.677427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26439022     iterations=     7 aa    -0.561159        -1.12391        0.417956    
guidesymopt> BEST orientation guidesym value     -20.79131032     for aa    -0.8319538051        0.5466202178        0.2224144776     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3192054     RMS=    0.7867919001E-02
guidesymcheck> mean and sd:         0.4356388000        0.3342344623 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7462778539        1.7462778539       -3.6831694570
guidesymcheck> mean and sd:         0.4268964128        0.3351198204 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6927259857        3.4390038396       -3.6831694570
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75240 E=    -120.485112706062     steps=  190 RMS= 0.62765E-02 Markov E=    -121.319205432923     t=     4441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75241 E=    -120.533480254488     steps=   71 RMS= 0.75353E-02 Markov E=    -121.319205432923     t=     4441.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75242 E=    -121.295854637511     steps=   81 RMS= 0.59707E-02 Markov E=    -121.319205432923     t=     4441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75243 E=    -120.488017984197     steps=   58 RMS= 0.73677E-02 Markov E=    -121.319205432923     t=     4441.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75244 E=    -121.209825082486     steps=   91 RMS= 0.78772E-02 Markov E=    -121.319205432923     t=     4441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75245 E=    -121.206044992034     steps=   67 RMS= 0.69728E-02 Markov E=    -121.319205432923     t=     4441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75246 E=    -120.611951166866     steps=   73 RMS= 0.79353E-02 Markov E=    -121.319205432923     t=     4441.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75247 E=    -119.911520365150     steps=   62 RMS= 0.71465E-02 Markov E=    -121.319205432923     t=     4441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75248 E=    -120.582953102542     steps=  155 RMS= 0.70674E-02 Markov E=    -121.319205432923     t=     4441.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75249 E=    -119.721699811957     steps=   96 RMS= 0.68438E-02 Markov E=    -121.319205432923     t=     4441.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75250 E=    -121.315551219670     steps=   55 RMS= 0.74599E-02 Markov E=    -121.319205432923     t=     4441.7
guidesymopt> initial guidesym value for identity orientation=    -19.86144436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65491881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65491881     iterations=    12 aa     -1.09750        -1.98885        0.265143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34792747     iterations=    16 aa      2.17639        0.846608       -0.112039    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13153212     iterations=     8 aa    -0.554733        -1.62598         1.64097    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46053052     iterations=     7 aa     0.819380         2.02838        0.432250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27754715     iterations=     7 aa    -0.151687       -0.105184       -0.122695    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84738596     iterations=     6 aa     -1.19442        -1.08586        0.137364    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27598617     iterations=     8 aa     -1.30341       -0.238886        -1.17546    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65491881     iterations=    14 aa    -0.933775        -2.08246        0.351928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31817414     iterations=    12 aa    -0.246453       -0.925727        -2.23158    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65491881     iterations=     9 aa     -2.15704       -0.810717       -0.481750    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31817414     iterations=    20 aa      2.61072         1.78377        -1.19163    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07910180     iterations=     8 aa     -1.90161       -0.451763        -2.27774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12653109     iterations=     9 aa     0.206464         1.72821       -0.671049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31500284     iterations=    14 aa      1.11061        0.464517E-01     1.72672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27754715     iterations=    12 aa      2.97787        0.208364       -0.155446    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82505070     iterations=    12 aa     -1.06433        0.375395E-01     1.22206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15915574     iterations=    14 aa     -2.43883       -0.953986        -1.83462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34855527     iterations=     6 aa    -0.242520        -1.13413        -1.99499    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65491881     iterations=    12 aa     -2.39160       -0.969130E-01   -0.793728    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89914348     iterations=     9 aa     -1.26083        -2.24020       -0.598783    
guidesymopt> BEST orientation guidesym value     -20.82505070     for aa     -1.064328893        0.3753946109E-01     1.222063569     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3155512     RMS=    0.7459923042E-02
guidesymcheck> mean and sd:         0.4339344887        0.3434579335 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7923432177        1.7923432177       -3.6915945175
guidesymcheck> mean and sd:         0.4214408093        0.3323260247 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7127406409        3.5050838586       -3.6915945175
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75251 E=    -119.447465873406     steps=   91 RMS= 0.76844E-02 Markov E=    -121.315551219670     t=     4441.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75252 E=    -120.477636646822     steps=   86 RMS= 0.70090E-02 Markov E=    -121.315551219670     t=     4441.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75253 E=    -121.316682061885     steps=   68 RMS= 0.59612E-02 Markov E=    -121.315551219670     t=     4441.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75254 E=    -120.696766908762     steps=  150 RMS= 0.62339E-02 Markov E=    -121.316682061885     t=     4442.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75255 E=    -121.329831826085     steps=   64 RMS= 0.67627E-02 Markov E=    -121.316682061885     t=     4442.0
guidesymopt> initial guidesym value for identity orientation=    -19.85936823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66102033    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39723017     iterations=    13 aa     0.797504        -1.13682         2.46386    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82458068     iterations=     8 aa      2.18743       -0.351481        0.636394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09430409     iterations=    13 aa     -1.45652       -0.894634        0.746120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66102033     iterations=    10 aa      1.03055       -0.487348        -2.31163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32333670     iterations=    14 aa     0.583763         2.43702        -1.17539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66102033     iterations=     8 aa     -1.09634        0.872878         2.97639    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32333670     iterations=    15 aa     0.974110       -0.154195        0.915804    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99921999     iterations=     8 aa    -0.239237        0.113678         1.50801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05803967     iterations=     4 aa     -1.77393        0.899658       -0.295673    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10637946     iterations=    15 aa     -1.37373       -0.608106         1.45771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10241658     iterations=    11 aa      1.18941         1.30610        0.963406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22704156     iterations=    13 aa    -0.371824E-02     1.30135        0.359199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09759322     iterations=    11 aa     -1.30774        -1.00361        0.940998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12795389     iterations=     8 aa    -0.933765        -1.74246         1.24666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66102033     iterations=    11 aa     -1.78711        -1.39841       -0.161803    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82458068     iterations=     9 aa     0.253164         1.16994        -1.92744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26905611     iterations=     5 aa    -0.803806         2.95190        0.256689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05803967     iterations=     6 aa     0.201709E-01    -1.52845        -2.24666    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32333670     iterations=     8 aa     0.790143       -0.526159        0.122807    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39723017     iterations=    11 aa      1.97287        0.880512       -0.434757    
guidesymopt> BEST orientation guidesym value     -20.82458068     for aa      2.187431346       -0.3514811615        0.6363942299     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3298318     RMS=    0.6762739929E-02
guidesymcheck> mean and sd:         0.4216181866        0.3303611737 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5911036320        1.5911036320       -3.5903641408
guidesymcheck> mean and sd:         0.4604767820        0.3894413705 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.1127979522        3.7039015842       -3.5903641408
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75256 E=    -121.330259012472     steps=   68 RMS= 0.56815E-02 Markov E=    -121.329831826085     t=     4442.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75257 E=    -120.290784229736     steps=   96 RMS= 0.60147E-02 Markov E=    -121.330259012472     t=     4442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75258 E=    -120.607928602869     steps=   54 RMS= 0.67550E-02 Markov E=    -121.330259012472     t=     4442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75259 E=    -119.466613236045     steps=   82 RMS= 0.77454E-02 Markov E=    -121.330259012472     t=     4442.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75260 E=    -119.195963025840     steps=   93 RMS= 0.74094E-02 Markov E=    -121.330259012472     t=     4442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75261 E=    -119.070260810255     steps=   90 RMS= 0.67879E-02 Markov E=    -121.330259012472     t=     4442.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75262 E=    -119.529325392698     steps=   75 RMS= 0.58998E-02 Markov E=    -121.330259012472     t=     4442.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75263 E=    -120.713652790472     steps=   97 RMS= 0.60015E-02 Markov E=    -121.330259012472     t=     4442.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75264 E=    -120.531770832989     steps=   98 RMS= 0.60136E-02 Markov E=    -121.330259012472     t=     4442.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75265 E=    -120.172385395533     steps=   75 RMS= 0.74979E-02 Markov E=    -121.330259012472     t=     4442.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75266 E=    -121.417872905529     steps=   75 RMS= 0.79296E-02 Markov E=    -121.330259012472     t=     4442.6
guidesymopt> initial guidesym value for identity orientation=    -19.84201859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51669029    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93454423     iterations=    10 aa    -0.568021        0.447900         1.39396    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51669029     iterations=    11 aa    -0.962108       -0.891528        -3.05543    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38086669     iterations=    10 aa    -0.211929       -0.224745E-01    -1.42387    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17479696     iterations=    16 aa      1.02439        -1.10751         1.07334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24943479     iterations=     7 aa     -1.73411        0.103118       -0.245171    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.53463574     iterations=    11 aa     0.689653        0.526826       -0.192964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08939339     iterations=     8 aa     -1.77139       -0.652031        -1.41930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08980337     iterations=    11 aa     -1.34345       -0.499546       -0.797588    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84660758     iterations=     8 aa    -0.800992E-01     1.07051        -1.40872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88979043     iterations=     5 aa    -0.969030         1.94118        -1.08859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53463574     iterations=    11 aa     0.911631        0.127864        -1.15001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91761807     iterations=    18 aa     0.149898         1.27654         2.36421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53463574     iterations=    11 aa     0.941162       -0.821117        -2.68759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51669029     iterations=    11 aa    -0.499324       -0.962778        -2.46306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51669029     iterations=    17 aa    -0.173235E-01   -0.912088        -1.62697    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04407102     iterations=    12 aa      1.27102         1.03709        -1.71672    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53463574     iterations=    12 aa     0.221138        -2.44963        0.894933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90642481     iterations=    13 aa    -0.306236         1.83164        0.917953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51669029     iterations=    12 aa     -1.81667         1.46636        0.444380E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13425412     iterations=    10 aa      1.76675       -0.278239        0.329674    
guidesymopt> BEST orientation guidesym value     -20.84660758     for aa    -0.8009922249E-01     1.070506761        -1.408723362     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4178729     RMS=    0.7929620113E-02
guidesymcheck> mean and sd:         0.4597490457        0.4102457160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.0636462392        2.0636462392       -2.9358413563
guidesymcheck> mean and sd:         0.4134849372        0.3347168727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6807999735        2.0250945373       -3.7125553927
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75267 E=    -120.733117888733     steps=   75 RMS= 0.59916E-02 Markov E=    -121.417872905529     t=     4442.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75268 E=    -119.993902464694     steps=  117 RMS= 0.55305E-02 Markov E=    -121.417872905529     t=     4442.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75269 E=    -121.337596689817     steps=   68 RMS= 0.68573E-02 Markov E=    -121.417872905529     t=     4442.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75270 E=    -120.642472441766     steps=   86 RMS= 0.68149E-02 Markov E=    -121.417872905529     t=     4442.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75271 E=    -120.351130499215     steps=   78 RMS= 0.79606E-02 Markov E=    -121.417872905529     t=     4442.9
guidesymopt> initial guidesym value for identity orientation=    -19.86806057    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43713617    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43713617     iterations=    18 aa     -2.44705       -0.436721        0.716137    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24606060     iterations=    14 aa      1.15407        -1.03409        -1.38158    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55294478     iterations=     9 aa     0.983740        0.398564       -0.659669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00642624     iterations=     6 aa      2.00322       -0.232470        -2.22366    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28966790     iterations=    13 aa    -0.169858       -0.115655       -0.506269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18955357     iterations=    10 aa      2.48703        0.293751        0.453455    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84891175     iterations=    10 aa    -0.993215        0.219203        0.979084    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.84891175     iterations=     9 aa     -1.05397        0.370725E-01     1.30933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10381039     iterations=    17 aa      1.32364        0.857377        -2.27071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47217808     iterations=    14 aa     -1.10157        0.291912        -1.91952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06804551     iterations=    13 aa     -1.59034        0.785155        -2.06221    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05834354     iterations=     8 aa     0.916615         1.55337         1.26880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04816900     iterations=     9 aa     0.718066         2.24558        0.497376E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24606060     iterations=    18 aa      1.38734        0.161532        0.130702E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33787219     iterations=    13 aa      1.69378         1.59187        0.148142    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84891175     iterations=    20 aa      2.12853         1.54483         1.36486    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84891175     iterations=     8 aa      1.20405        -1.81908       -0.268513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24606060     iterations=     8 aa    -0.780157         2.04632        -1.78171    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28966790     iterations=     8 aa     -3.26759       -0.284685        0.231670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55294478     iterations=    19 aa      1.17450       -0.236236        -1.69876    
guidesymopt> BEST orientation guidesym value     -20.84891175     for aa    -0.9932147471        0.2192032074        0.9790837885     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3511305     RMS=    0.7960633507E-02
guidesymcheck> mean and sd:         0.4735298065        0.4132859160 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9721801044        1.9721801044       -2.7865358087
guidesymcheck> mean and sd:         0.4215920608        0.3588711532 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0756209873        2.3951329866       -3.4714876633
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75272 E=    -121.488347778638     steps=  130 RMS= 0.61491E-02 Markov E=    -120.351130499215     t=     4443.0
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.74687544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23653265    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.32678084     iterations=    14 aa     0.463051        0.757573        0.183610    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50179810     iterations=    29 aa     -1.82554         1.46612        0.272733E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05451837     iterations=     9 aa    -0.822759E-01     2.08041        -1.10260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82837475     iterations=    11 aa    -0.345144        -2.87280        0.178910E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70130387     iterations=    17 aa      2.17212       -0.544743        0.536102    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34234744     iterations=    11 aa    -0.459759         1.01683         2.30742    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02508209     iterations=     8 aa     -2.83897       -0.241806        0.436160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02508209     iterations=     6 aa     0.441325        0.418133         3.00726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97109142     iterations=     9 aa     -1.96293       -0.700224        -1.33824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50179810     iterations=    10 aa     -2.12519         1.01584        0.254504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05451837     iterations=    11 aa    -0.670673        -1.46251        -2.20112    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85362912     iterations=    12 aa     -1.23683       -0.835353E-01     2.32363    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70130387     iterations=    10 aa    -0.877415        -1.28846         2.98857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66026158     iterations=     9 aa    -0.627156        0.407546         1.60947    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23653265     iterations=    10 aa    -0.432643        0.537149       -0.950026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21915812     iterations=    15 aa      1.37338        0.467951        0.345259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21915812     iterations=    15 aa      1.37322       -0.607594       -0.870301    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70130387     iterations=    13 aa    -0.418834        -2.39256        -1.06876    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30735058     iterations=     8 aa      1.09468        -1.45719        -2.84434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27376246     iterations=    15 aa      1.12685       -0.181746        -1.64736    
guidesymopt> BEST orientation guidesym value     -20.70130387     for aa      2.172117695       -0.5447432364        0.5361021140     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4883478     RMS=    0.6149085666E-02
guidesymcheck> mean and sd:         0.4071326265        0.2927216138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5187533951        1.5187533951       -3.6153342381
guidesymcheck> mean and sd:         0.4584048150        0.3723355902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7593451244        2.1752154177       -3.0988918694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75273 E=    -121.487010810058     steps=   59 RMS= 0.60092E-02 Markov E=    -121.488347778638     t=     4443.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75274 E=    -119.649012775176     steps=  118 RMS= 0.77257E-02 Markov E=    -121.487010810058     t=     4443.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75275 E=    -121.487071333839     steps=   49 RMS= 0.64755E-02 Markov E=    -121.487010810058     t=     4443.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75276 E=    -120.980930068883     steps=   85 RMS= 0.73232E-02 Markov E=    -121.487071333839     t=     4443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75277 E=    -121.488341617694     steps=   78 RMS= 0.67386E-02 Markov E=    -121.487071333839     t=     4443.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75278 E=    -120.705967291946     steps=   94 RMS= 0.64990E-02 Markov E=    -121.488341617694     t=     4443.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75279 E=    -121.487254770367     steps=   50 RMS= 0.66520E-02 Markov E=    -121.488341617694     t=     4443.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75280 E=    -120.091711717637     steps=  103 RMS= 0.77896E-02 Markov E=    -121.487254770367     t=     4443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75281 E=    -120.442912621546     steps=  108 RMS= 0.57945E-02 Markov E=    -121.487254770367     t=     4443.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75282 E=    -119.841377229776     steps=  111 RMS= 0.65172E-02 Markov E=    -121.487254770367     t=     4443.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75283 E=    -121.487430929813     steps=   52 RMS= 0.60229E-02 Markov E=    -121.487254770367     t=     4443.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75284 E=    -119.953524706260     steps=   79 RMS= 0.79781E-02 Markov E=    -121.487430929813     t=     4443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75285 E=    -121.338069217712     steps=  100 RMS= 0.60174E-02 Markov E=    -121.487430929813     t=     4443.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75286 E=    -120.762309666103     steps=   98 RMS= 0.76229E-02 Markov E=    -121.487430929813     t=     4443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75287 E=    -120.101876778099     steps=  106 RMS= 0.76211E-02 Markov E=    -121.487430929813     t=     4443.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75288 E=    -120.534036887276     steps=   72 RMS= 0.75650E-02 Markov E=    -121.487430929813     t=     4443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75289 E=    -120.524936796790     steps=  101 RMS= 0.67580E-02 Markov E=    -121.487430929813     t=     4443.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75290 E=    -120.699587010671     steps=   72 RMS= 0.76850E-02 Markov E=    -121.487430929813     t=     4443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75291 E=    -120.222296583657     steps=  111 RMS= 0.59013E-02 Markov E=    -121.487430929813     t=     4443.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75292 E=    -120.896254564763     steps=  110 RMS= 0.49419E-02 Markov E=    -121.487430929813     t=     4444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75293 E=    -121.485469495076     steps=   50 RMS= 0.71207E-02 Markov E=    -121.487430929813     t=     4444.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75294 E=    -119.003466919338     steps=  125 RMS= 0.78249E-02 Markov E=    -121.485469495076     t=     4444.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75295 E=    -121.485344399028     steps=   77 RMS= 0.77921E-02 Markov E=    -121.485469495076     t=     4444.2
guidesymopt> initial guidesym value for identity orientation=    -19.72511371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26310817    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77327436     iterations=     9 aa     0.909404        0.760658         1.38253    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33142461     iterations=    13 aa    -0.111239        0.986487         1.73849    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72980084     iterations=    10 aa     0.412385         1.13136        -2.16254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82310105     iterations=     8 aa     0.524897        0.529342         1.35407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30182649     iterations=    15 aa      1.29920       -0.485390        -1.98346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51483725     iterations=    21 aa     -1.15809         2.06329       -0.350288    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22676720     iterations=    16 aa      1.01408        -1.35126        -1.65885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20511176     iterations=     7 aa     -1.03993       -0.701864E-02    -1.49420    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99663995     iterations=    10 aa      1.91575       -0.167736         2.20357    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22676720     iterations=     9 aa      1.32579        0.623875        0.527980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89656186     iterations=     8 aa      1.48399        0.481204       -0.477087    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72980084     iterations=    10 aa      2.15469       -0.590084        0.512827    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72980084     iterations=    11 aa      2.18126         1.39061         1.28831    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82310105     iterations=     8 aa     0.289675E-01    0.992020         2.75794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51483725     iterations=    10 aa      2.92004         1.38507        -1.24970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00727695     iterations=     6 aa     -1.76054        0.267885E-01     2.13905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26310817     iterations=    11 aa     0.107346        -2.72503       -0.858675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86962043     iterations=     6 aa     -1.31071       -0.262260         2.54437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99663995     iterations=     9 aa      1.54441         1.18091        -1.38913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75950149     iterations=     7 aa     0.189122        -1.43716         2.16459    
guidesymopt> BEST orientation guidesym value     -20.72980084     for aa      2.181264676         1.390611399         1.288314314     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4853444     RMS=    0.7792112328E-02
guidesymcheck> mean and sd:         0.4089765241        0.3032191567 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.5722891076        1.5722891076       -3.5900834256
guidesymcheck> mean and sd:         0.4543140531        0.3722207847 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8573304338        2.2240919225       -3.1111833019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75296 E=    -120.047773914222     steps=   70 RMS= 0.56745E-02 Markov E=    -121.485344399028     t=     4444.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75297 E=    -120.410026546683     steps=  119 RMS= 0.77162E-02 Markov E=    -121.485344399028     t=     4444.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75298 E=    -121.338416936573     steps=  125 RMS= 0.56714E-02 Markov E=    -121.485344399028     t=     4444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75299 E=    -120.536894702974     steps=   62 RMS= 0.73627E-02 Markov E=    -121.485344399028     t=     4444.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75300 E=    -119.189533480326     steps=  195 RMS= 0.59126E-02 Markov E=    -121.485344399028     t=     4444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75301 E=    -120.336046366617     steps=   72 RMS= 0.51042E-02 Markov E=    -121.485344399028     t=     4444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75302 E=    -120.234145415630     steps=   81 RMS= 0.63341E-02 Markov E=    -121.485344399028     t=     4444.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75303 E=    -121.486522710578     steps=   74 RMS= 0.78212E-02 Markov E=    -121.485344399028     t=     4444.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75304 E=    -120.083187517252     steps=  124 RMS= 0.68567E-02 Markov E=    -121.486522710578     t=     4444.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75305 E=    -121.460645140481     steps=   65 RMS= 0.77657E-02 Markov E=    -121.486522710578     t=     4444.8
guidesymopt> initial guidesym value for identity orientation=    -19.66376882    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46811442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96908061     iterations=    17 aa    -0.588761         2.93980        0.231012    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03934624     iterations=     9 aa    -0.725965        0.719169        -2.26293    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84807753     iterations=     9 aa    -0.778330         1.01714        -1.95260    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88184174     iterations=    12 aa      1.66741        0.202889       -0.977849E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94541922     iterations=    14 aa      1.07034         1.29322       -0.608758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94541922     iterations=     7 aa      1.32208        -1.20905         1.73437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94541922     iterations=     7 aa      1.83301        0.475964        -1.50644    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94317675     iterations=    10 aa    -0.607373        -1.78441       -0.771875    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.58565582     iterations=    20 aa     -1.00413        0.185135         1.01917    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58565582     iterations=    17 aa    -0.826575        0.521530        0.322536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91155171     iterations=    13 aa     -2.49457        0.707023        -1.65687    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15966748     iterations=    13 aa     -1.58756       -0.692528        0.444704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74592665     iterations=    10 aa     -1.86690       -0.821529         1.03424    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58565582     iterations=    36 aa    -0.980532        0.244602        0.905938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47699763     iterations=    21 aa     -2.42870        0.614287       -0.970223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92533994     iterations=    10 aa    -0.183697        0.221048         1.37602    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22978889     iterations=     8 aa      1.88130         1.09790       -0.218097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91488266     iterations=    10 aa      1.65394        0.836118E-01     2.62113    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96908061     iterations=    10 aa      2.58742         1.42159       -0.122032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47699763     iterations=    12 aa     0.866581        0.229731       -0.923612    
guidesymopt> BEST orientation guidesym value     -20.58565582     for aa     -1.004131141        0.1851350812         1.019173014     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4606451     RMS=    0.7765689647E-02
guidesymcheck> mean and sd:         0.4803538779        0.3821317001 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.7672114529        1.7672114529       -3.0450109457
guidesymcheck> mean and sd:         0.4348417285        0.3346455160 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.4578910827        1.5655827051       -3.5728217955
      28        1.6950404258        2.0950650166       -3.7130003942
guidesymcheck> suggest replacing atom       28 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75306 E=     -120.2967724557 steps=   72 RMS= 0.52585E-02                               t=     4444.9
guidesymcheck> suggest replacing atom       15 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75307 E=     -119.8716262523 steps=   56 RMS= 0.64796E-02                               t=     4444.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75308 E=    -120.003202299803     steps=   85 RMS= 0.79028E-02 Markov E=    -121.460645140481     t=     4445.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75309 E=    -120.908217660142     steps=   95 RMS= 0.63566E-02 Markov E=    -121.460645140481     t=     4445.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75310 E=    -118.803566176554     steps=  134 RMS= 0.49286E-02 Markov E=    -121.460645140481     t=     4445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75311 E=    -120.618406358244     steps=   68 RMS= 0.74897E-02 Markov E=    -121.460645140481     t=     4445.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75312 E=    -120.330210046224     steps=  121 RMS= 0.79118E-02 Markov E=    -121.460645140481     t=     4445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75313 E=    -121.123189804110     steps=   73 RMS= 0.61773E-02 Markov E=    -121.460645140481     t=     4445.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75314 E=    -121.439213705384     steps=   80 RMS= 0.78457E-02 Markov E=    -121.460645140481     t=     4445.3
guidesymopt> initial guidesym value for identity orientation=    -19.80561302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53928640    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25341594     iterations=     6 aa      1.42578       -0.715538E-01   -0.267067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84574182     iterations=    12 aa    -0.530382       -0.482990        -2.08901    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55987237     iterations=     6 aa    -0.290046         1.00815         2.04812    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53928640     iterations=    13 aa     0.701169         2.53434        -1.00031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53928640     iterations=    11 aa     -2.31710        0.591608        0.441734    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53928640     iterations=    17 aa     -2.46795       -0.131423        0.713726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91074036     iterations=     9 aa    -0.404422        -1.65030         1.09294    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02720551     iterations=    25 aa     0.383125        0.110277        -2.79758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99361023     iterations=    10 aa    -0.101407         1.31323       -0.251135    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97499108     iterations=    11 aa      2.39252        0.727545         1.65211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00983588     iterations=     9 aa     0.777218E-02     2.15016         1.91343    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53928640     iterations=    10 aa     0.511086       -0.613296       -0.322381    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86770655     iterations=     9 aa     0.773075        -1.05112       -0.901483    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04974811     iterations=    16 aa     -1.92708         1.14842        0.784941    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02720551     iterations=     9 aa     -2.47662        -1.67684       -0.374359    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99361023     iterations=     8 aa    -0.695552        -1.78071       -0.827894    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53928640     iterations=    13 aa     0.160498E-01   -0.893019        -1.59487    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98417148     iterations=    22 aa    -0.984919E-01    -3.10111       -0.437633    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00467868     iterations=    13 aa      1.80988       -0.357028        -2.50898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08429619     iterations=     9 aa    -0.543402E-01   -0.201113        0.959130    
guidesymopt> BEST orientation guidesym value     -20.55987237     for aa    -0.2900461142         1.008147980         2.048117756     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4392137     RMS=    0.7845711532E-02
guidesymcheck> mean and sd:         0.4678220761        0.3868039535 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.7314059771        1.7314059771       -3.0025331461
      31        1.8115800735        1.8115800735       -3.6999795170
guidesymcheck> suggest replacing atom       31 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75315 E=     -121.4392955520 steps=   31 RMS= 0.63686E-02                               t=     4445.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75316 E=     -120.9874786991 steps=   52 RMS= 0.75135E-02                               t=     4445.4
guidesymcheck> mean and sd:         0.4654430231        0.3707485581 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9725313078        3.7039372849       -2.7540556155
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75317 E=    -120.988355426530     steps=   85 RMS= 0.70996E-02 Markov E=    -121.439213705384     t=     4445.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75318 E=    -118.972266692787     steps=  116 RMS= 0.76360E-02 Markov E=    -121.439213705384     t=     4445.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75319 E=    -120.134869034757     steps=   61 RMS= 0.73232E-02 Markov E=    -121.439213705384     t=     4445.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75320 E=    -121.043371068306     steps=   73 RMS= 0.62730E-02 Markov E=    -121.439213705384     t=     4445.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75321 E=    -121.173956952939     steps=   69 RMS= 0.65215E-02 Markov E=    -121.439213705384     t=     4445.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75322 E=    -121.440108555841     steps=   52 RMS= 0.68663E-02 Markov E=    -121.439213705384     t=     4445.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75323 E=    -120.164202458512     steps=  121 RMS= 0.68207E-02 Markov E=    -121.440108555841     t=     4445.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75324 E=    -120.047415386677     steps=   97 RMS= 0.73202E-02 Markov E=    -121.440108555841     t=     4445.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75325 E=    -121.460670445255     steps=   54 RMS= 0.62354E-02 Markov E=    -121.440108555841     t=     4445.8
guidesymopt> initial guidesym value for identity orientation=    -19.66795052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88141881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14446182     iterations=     8 aa     0.979425         1.20252         1.26484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84337514     iterations=     6 aa      1.62098        0.983572E-01   -0.876882    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55219947     iterations=     9 aa     0.622659        -2.14276       -0.609640    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51939290     iterations=     9 aa     -2.39048       -0.126189       -0.719037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91423173     iterations=    11 aa     0.521787E-02    0.271393        0.173812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01837761     iterations=    12 aa     0.308733        -1.28668        -1.08097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86968575     iterations=     9 aa     -2.73427        0.909379         1.18103    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14446182     iterations=    10 aa     -1.66875       -0.436953        0.217483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95735631     iterations=    10 aa     0.698054E-01   -0.263102         1.76480    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51939290     iterations=     8 aa     0.568107        0.648089        0.159705    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92286673     iterations=    11 aa     0.218465        -1.63739        0.592471    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51939290     iterations=    17 aa     0.808832        0.344366       -0.680524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81066644     iterations=    12 aa    -0.288477        -1.30118         2.07686    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91423173     iterations=    12 aa      1.35541        -2.57322        0.221172    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.91243064     iterations=    10 aa      1.71331        0.164221         2.64437    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91423173     iterations=     9 aa     -1.91056        -2.19584       -0.227208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89833438     iterations=     8 aa    -0.805044         1.09756        0.662764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73301723     iterations=     8 aa    -0.993744        -1.15319         1.79249    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91423173     iterations=    12 aa      1.37730        -2.56277        0.223989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04060485     iterations=    10 aa      1.86780       -0.277155         2.09762    
guidesymopt> BEST orientation guidesym value     -20.55219947     for aa     0.6226593556        -2.142755059       -0.6096403017     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4606704     RMS=    0.6235359567E-02
guidesymcheck> mean and sd:         0.4404805277        0.3409559824 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.6806251876        1.6806251876       -3.7132623974
guidesymcheck> mean and sd:         0.4915079739        0.4007722901 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75326 E=    -119.076863521095     steps=  167 RMS= 0.72543E-02 Markov E=    -121.460670445255     t=     4445.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75327 E=    -120.398044353636     steps=   68 RMS= 0.53740E-02 Markov E=    -121.460670445255     t=     4446.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75328 E=    -120.643966022873     steps=   96 RMS= 0.72306E-02 Markov E=    -121.460670445255     t=     4446.0
guidesymopt> initial guidesym value for identity orientation=    -20.14995694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91553058    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92706538     iterations=    15 aa     -1.10898       -0.975576E-02     1.30388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26567501     iterations=    13 aa      2.76986         1.08219        -1.83575    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72519287     iterations=     8 aa     -1.39221        -1.75318        0.516348E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31716265     iterations=     8 aa     -1.69188        -1.24646        -1.61622    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91553058     iterations=    11 aa     0.240483        -1.31669         1.57973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37755126     iterations=    16 aa    -0.781654         2.13467       -0.465275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31716265     iterations=     9 aa     -1.28145        0.800502         1.26125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25133763     iterations=     8 aa      1.24216       -0.445307         2.87776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72519287     iterations=    12 aa     -2.16928       -0.757829       -0.550039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13319072     iterations=     9 aa     -2.22282         1.51829        0.161156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15828416     iterations=     9 aa     0.930774         1.53537         1.14895    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31766193     iterations=    16 aa    -0.818602E-02   -0.155525         2.31598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31766193     iterations=     5 aa    -0.113737        0.980279E-01    -2.13637    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72519287     iterations=     7 aa     -1.45896        -1.69739        0.943790E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72519287     iterations=     9 aa    -0.771682E-02    -2.35380        0.749022    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31505157     iterations=    12 aa    -0.318660        0.401970E-01    -1.51612    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31766193     iterations=     6 aa      1.69212        -2.60874       -0.187190    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91553058     iterations=    17 aa    -0.385180         2.12689         1.13982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72519287     iterations=    13 aa     -2.43417        0.728221        -1.12143    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05181036     iterations=    11 aa      1.02345        -1.60067        -1.17757    
guidesymopt> BEST orientation guidesym value     -20.92706538     for aa     -1.108983847       -0.9755755485E-02     1.303881177     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6439660     RMS=    0.7230599337E-02
guidesymcheck> mean and sd:         0.4604867173        0.3788630549 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4547990457        0.3878509084 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7739648256        3.2602848761       -3.0284428469
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75329 E=    -119.780331832104     steps=   87 RMS= 0.79383E-02 Markov E=    -120.643966022873     t=     4446.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75330 E=    -120.689618583749     steps=   71 RMS= 0.71010E-02 Markov E=    -120.643966022873     t=     4446.1
guidesymopt> initial guidesym value for identity orientation=    -20.06885919    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51791666    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59179892     iterations=     9 aa     0.154578       -0.944474        -1.54582    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.85972942     iterations=    14 aa     -2.31951         1.27601        -1.26706    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92623902     iterations=    13 aa    -0.748091        -2.34641        -1.27695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52284092     iterations=    23 aa    -0.840494         1.25348        -3.16899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24724576     iterations=    17 aa      1.87627         1.05550        -1.32010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85972942     iterations=     8 aa     0.236760        0.919758        0.902489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91391784     iterations=     8 aa      1.11015         1.78759         1.63328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59179892     iterations=    17 aa     0.276644         2.54376        -1.04087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24231411     iterations=     8 aa      1.13655       -0.566211        0.427365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26798453     iterations=    17 aa     -3.09283        0.209986         1.28196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59179892     iterations=    10 aa     0.523617       -0.698754       -0.652797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18804270     iterations=     9 aa     0.289187E-01    -1.99868       -0.447045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11682379     iterations=    10 aa      1.63850        0.297914       -0.872000E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33371623     iterations=    18 aa     -1.52272         1.25314        -1.04688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85972942     iterations=    10 aa    -0.479965         1.03906         2.14224    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13403078     iterations=    13 aa      2.83612         1.39323       -0.705538    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13196927     iterations=    12 aa      2.33928       -0.202221        0.684490E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27428391     iterations=     7 aa     -1.09749         2.36370         1.59982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51791666     iterations=    11 aa    -0.212062       -0.868299         1.26145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85972942     iterations=    10 aa     -1.67715        -1.46910       -0.123475    
guidesymopt> BEST orientation guidesym value     -20.92623902     for aa    -0.7480910427        -2.346405357        -1.276947610     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6896186     RMS=    0.7101039900E-02
guidesymcheck> mean and sd:         0.4589643363        0.3824788803 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8237509228        1.8237509228       -2.9482901033
guidesymcheck> mean and sd:         0.4399396651        0.3426916766 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75331 E=    -119.178989291611     steps=  115 RMS= 0.68999E-02 Markov E=    -120.689618583749     t=     4446.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75332 E=    -120.638024575514     steps=   78 RMS= 0.56167E-02 Markov E=    -120.689618583749     t=     4446.3
guidesymopt> initial guidesym value for identity orientation=    -20.34369302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89945406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43037167     iterations=     6 aa     0.215121E-01    -2.02132         2.03470    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46381746     iterations=     9 aa     0.244421E-01   -0.223042         2.07031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30070197     iterations=    13 aa     -1.26196        -2.67012        0.517240E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45408906     iterations=    17 aa     -1.71793        -1.84408         1.71655    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89945406     iterations=     9 aa      2.10948        -1.51263        -1.43611    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96007988     iterations=     7 aa    -0.410587        -2.24897        0.602231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45408906     iterations=     8 aa     -1.79160        0.788552        0.335553    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43094856     iterations=    15 aa     0.292363         1.44498         1.95692    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46381746     iterations=    20 aa     -2.33195        -2.37064       -0.471313E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93274733     iterations=    10 aa    -0.382239         1.00912       -0.893330    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.93274733     iterations=     8 aa     -1.16794       -0.465436         1.95362    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89945406     iterations=     9 aa    -0.489902       -0.917247        0.565670    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64454847     iterations=    10 aa    -0.441041        -1.34052        0.579055E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64454847     iterations=    10 aa    -0.577907        -1.28823       -0.114107    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29289650     iterations=    18 aa    -0.461484         1.34471        -1.42179    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96007988     iterations=    11 aa      1.06827       -0.155230        -1.79513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30070197     iterations=    12 aa     -1.13302         3.03242       -0.258107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37287511     iterations=     8 aa    -0.636326       -0.566187       -0.998722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45408906     iterations=     9 aa      1.20377       -0.275607        0.774781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12257268     iterations=     8 aa     -1.85120        -1.86610       -0.682279    
guidesymopt> BEST orientation guidesym value     -20.96007988     for aa    -0.4105866790        -2.248974196        0.6022310403     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6380246     RMS=    0.5616678824E-02
guidesymcheck> mean and sd:         0.4657827226        0.4305118314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.8557550610        2.8557550610       -2.8622881716
guidesymcheck> mean and sd:         0.4461808793        0.3690851435 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.8134958311        2.2388495206       -3.7063162180
      52        1.8396885508        2.8244558516       -2.8045955900
guidesymcheck> suggest replacing atom       52 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75333 E=     -120.4504616102 steps=   84 RMS= 0.78487E-02                               t=     4446.4
guidesymcheck> suggest replacing atom       31 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75334 E=     -120.4308019407 steps=  104 RMS= 0.77921E-02                               t=     4446.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75335 E=    -119.883763398971     steps=  131 RMS= 0.70954E-02 Markov E=    -120.638024575514     t=     4446.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75336 E=    -120.592580230369     steps=   89 RMS= 0.44736E-02 Markov E=    -120.638024575514     t=     4446.5
guidesymopt> initial guidesym value for identity orientation=    -20.27665137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50534124    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90149516     iterations=     8 aa     0.967950        0.156544        -1.37739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40907161     iterations=     9 aa     0.257438        -1.91041       -0.389467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47846335     iterations=    11 aa     0.434818        0.781523         3.01921    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90149516     iterations=    20 aa    -0.151954        0.988294         1.51786    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76315781     iterations=    12 aa    -0.941922E-01   -0.923035        -1.74114    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90149516     iterations=    15 aa     0.454104        -2.36749        0.877513    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52843319     iterations=    20 aa      1.36422        0.519102        0.558524    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90149516     iterations=    20 aa    -0.922036        -2.06052        0.265427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79358040     iterations=    10 aa      2.20086       -0.445873E-01    0.764946    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24096313     iterations=     9 aa      1.32344        0.792646         2.03513    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78656877     iterations=    20 aa    -0.895262       -0.259830       -0.846346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33226258     iterations=     8 aa      1.24498         1.57738        0.892556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52843319     iterations=    13 aa      1.28907        0.742895        0.816685    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90149516     iterations=     9 aa     -2.47382        0.464836        -1.07439    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.90149516     iterations=     9 aa      1.70141        -2.06470         1.25910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43996135     iterations=     7 aa     -1.74292        0.984786         1.15019    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90149516     iterations=     8 aa     -2.25085         1.68379        -1.35340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43371202     iterations=    11 aa     -2.06429         1.23227        -1.72498    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22343821     iterations=     8 aa     0.336517        0.161819       -0.987747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78656877     iterations=    10 aa      1.27095         1.85854        0.252028    
guidesymopt> BEST orientation guidesym value     -20.90149516     for aa    -0.9220361996        -2.060520828        0.2654272600     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5925802     RMS=    0.4473605301E-02
guidesymcheck> mean and sd:         0.4895271906        0.4137169252 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.6645342049        2.6645342049       -3.8526402791
guidesymcheck> mean and sd:         0.4788302904        0.3776654260 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.7541292275        2.1569559567       -2.9951541829
      31        2.0460709821        2.3291366295       -3.6923077818
guidesymcheck> suggest replacing atom       31 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75337 E=     -118.7981038190 steps=   54 RMS= 0.65420E-02                               t=     4446.6
guidesymcheck> suggest replacing atom       52 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75338 E=     -119.7792203558 steps=   39 RMS= 0.63800E-02                               t=     4446.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75339 E=    -120.980210959382     steps=  100 RMS= 0.75299E-02 Markov E=    -120.592580230369     t=     4446.7
guidesymopt> initial guidesym value for identity orientation=    -20.41678286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59777339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15590833     iterations=    10 aa    -0.586250        0.606479        -1.79812    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79678160     iterations=    17 aa     -1.12061        0.451546E-01     1.26953    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48671673     iterations=    13 aa    -0.732088E-01    -3.17106       -0.106169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20951240     iterations=    10 aa      1.94057        0.203668E-01     2.10014    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48671673     iterations=     8 aa      1.64993        -2.65955       -0.115186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41322801     iterations=    18 aa     -1.38998         1.20899        -1.04008    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79678160     iterations=    14 aa      2.25745        0.716246         1.17427    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60482252     iterations=    13 aa     0.834975        0.445793         2.30207    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60448630     iterations=    14 aa     0.425552       -0.755664       -0.544063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43694179     iterations=     7 aa    -0.114414        -1.38144         2.10502    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60448630     iterations=    13 aa     -2.42992       -0.749688         1.01562    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87573306     iterations=     9 aa     -2.02351        -1.02802       -0.428325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54666679     iterations=     8 aa      1.28358        -1.18707         2.55841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48671673     iterations=    11 aa    -0.264652E-01   -0.789903E-01     1.64597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08793698     iterations=    12 aa    -0.486456         1.84079         1.57264    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48671673     iterations=     8 aa    -0.664985E-01    0.712570E-01    -2.48663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79678160     iterations=    11 aa    -0.427448        0.976736       -0.751898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60482252     iterations=    13 aa    -0.554700       -0.872478        -2.64186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60482252     iterations=    13 aa     0.795083       -0.341095E-01     1.30681    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39987459     iterations=    10 aa      1.95989       -0.625688        0.922002    
guidesymopt> BEST orientation guidesym value     -20.87573306     for aa     -2.023505650        -1.028023990       -0.4283247527     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9802110     RMS=    0.7529873630E-02
guidesymcheck> mean and sd:         0.4583972620        0.4645425346 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.0696557443        3.0696557443       -3.2906620375
guidesymcheck> mean and sd:         0.4558778040        0.3752658977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.0476032376        2.3095170750       -3.6810200497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75340 E=    -121.285744736337     steps=   63 RMS= 0.78471E-02 Markov E=    -120.980210959382     t=     4446.8
guidesymopt> initial guidesym value for identity orientation=    -20.29335290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42877674    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70839102     iterations=    13 aa     -1.19443       -0.146304         1.58358    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02889374     iterations=     8 aa    -0.807744         1.99030        -1.18117    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30568095     iterations=    12 aa      2.31933        -1.02812       -0.856132    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64207586     iterations=    10 aa      2.35241       -0.266772       -0.970965    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10072979     iterations=     7 aa     -2.36276        0.572299         1.64332    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42877674     iterations=     8 aa    -0.736629E-01   -0.928822E-01     1.56970    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70839102     iterations=     9 aa     0.774840         1.21651        -2.40266    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91816964     iterations=     7 aa    -0.351711       -0.995269         2.45921    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94555621     iterations=    14 aa     0.914662        0.257060        -1.11004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39931079     iterations=    14 aa    -0.295044       -0.856545        -1.39255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64207586     iterations=    13 aa     0.655790E-01     2.30807        0.825712    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26590626     iterations=     9 aa     -1.28265        -1.34077         1.19535    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70839102     iterations=    20 aa     -1.42800        -2.13152        -1.48750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80942269     iterations=    13 aa     0.922034       -0.115374         1.23888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06572346     iterations=     8 aa      1.88858        -1.93159       -0.554287    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64207586     iterations=     8 aa      1.59958         1.47913       -0.486730E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80942269     iterations=    12 aa     0.771576       -0.418290        0.545998    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80942269     iterations=    11 aa     -2.44710       -0.440731        0.945807    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94555621     iterations=     6 aa      1.05460       -0.178203        -1.91410    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94555621     iterations=    10 aa     0.693314        -2.36609        0.988956    
guidesymopt> BEST orientation guidesym value     -20.94555621     for aa     0.6933144291        -2.366091153        0.9889557706     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.2857447     RMS=    0.7847052220E-02
guidesymcheck> mean and sd:         0.4160804101        0.3215012313 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        1.3864494670        1.3864494670       -3.8400066684
      28        1.5662209370        1.5662209370       -3.5005846339
guidesymcheck> suggest replacing atom       28 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75341 E=     -119.1980860605 steps=   78 RMS= 0.73034E-02                               t=     4446.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75342 E=     -119.5955163900 steps=   83 RMS= 0.47521E-02                               t=     4446.9
guidesymcheck> mean and sd:         0.4197227999        0.3113086182 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.4414920073        1.7719126726       -3.9070016529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75343 E=    -119.532035583374     steps=  108 RMS= 0.71607E-02 Markov E=    -121.285744736337     t=     4446.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75344 E=    -120.410389426621     steps=  150 RMS= 0.57559E-02 Markov E=    -121.285744736337     t=     4447.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75345 E=    -120.752375220904     steps=   85 RMS= 0.71842E-02 Markov E=    -121.285744736337     t=     4447.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75346 E=    -121.285521579228     steps=   85 RMS= 0.74728E-02 Markov E=    -121.285744736337     t=     4447.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75347 E=    -121.278101349685     steps=   92 RMS= 0.75905E-02 Markov E=    -121.285521579228     t=     4447.2
guidesymopt> initial guidesym value for identity orientation=    -20.11903916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68771483    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72851380     iterations=     9 aa     0.111103        0.865121         1.18265    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14881723     iterations=    20 aa     -1.39488       -0.668358        -1.65800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72231783     iterations=    14 aa      1.07685       -0.864875        -2.71424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06337545     iterations=     8 aa      2.51768        -1.57866        0.585711    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69401797     iterations=    11 aa     0.380319         1.02567        0.170826    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72851380     iterations=    16 aa    -0.394344        0.940684         2.14975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69401797     iterations=    12 aa     0.892903        0.690679       -0.828164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20201156     iterations=    12 aa      1.18887        0.740659        -2.48701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92336405     iterations=    14 aa     -1.71050       -0.307731         1.35511    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72851380     iterations=    15 aa     0.889110        0.744873E-01    -1.37299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72231783     iterations=     9 aa     -2.34750       -0.887797E-01   -0.858275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11937688     iterations=    10 aa      1.82236        0.510543        -2.17883    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11937688     iterations=    11 aa      1.74701        0.600623        -2.10229    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01267503     iterations=     7 aa     0.638446        -1.47297         1.24256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68771483     iterations=    11 aa     -1.22575        0.467656E-01    -1.37080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39577398     iterations=    19 aa     -1.61878         1.66797        0.374609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98007809     iterations=    11 aa     0.364934       -0.943929         1.29982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68771483     iterations=    16 aa     0.468093E-01    -1.25710         1.53899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16767392     iterations=     8 aa     0.177057        0.815779        -1.25137    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09509526     iterations=     9 aa      2.82181       -0.308696        0.911767    
guidesymopt> BEST orientation guidesym value     -20.72851380     for aa    -0.3943439643        0.9406841866         2.149747991     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2781013     RMS=    0.7590544186E-02
guidesymcheck> mean and sd:         0.4447065493        0.2888919177 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4750675508        0.3793767014 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.7371399243        2.9793070726       -3.6028677786
      45        2.1283574833        2.7724818853       -3.1050856438
guidesymcheck> suggest replacing atom       45 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75348 E=     -120.7374306668 steps=  101 RMS= 0.64412E-02                               t=     4447.3
guidesymcheck> suggest replacing atom       28 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75349 E=     -119.9413503185 steps=   67 RMS= 0.68313E-02                               t=     4447.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75350 E=    -119.076960316489     steps=   89 RMS= 0.68820E-02 Markov E=    -121.278101349685     t=     4447.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75351 E=    -118.695548860393     steps=   87 RMS= 0.72601E-02 Markov E=    -121.278101349685     t=     4447.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75352 E=    -120.849725217453     steps=  131 RMS= 0.73529E-02 Markov E=    -121.278101349685     t=     4447.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75353 E=    -121.275494869295     steps=   70 RMS= 0.77846E-02 Markov E=    -121.278101349685     t=     4447.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75354 E=    -120.314173419366     steps=   87 RMS= 0.77622E-02 Markov E=    -121.275494869295     t=     4447.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75355 E=    -120.669158336848     steps=   98 RMS= 0.78233E-02 Markov E=    -121.275494869295     t=     4447.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75356 E=    -119.975617598487     steps=   87 RMS= 0.71481E-02 Markov E=    -121.275494869295     t=     4447.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75357 E=    -121.216499453824     steps=  113 RMS= 0.77754E-02 Markov E=    -121.275494869295     t=     4447.8
guidesymopt> initial guidesym value for identity orientation=    -20.05240582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21548964    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96188204     iterations=    24 aa     0.578041        -2.53606        0.886475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65172602     iterations=     8 aa     -1.02288        0.132150         1.15581    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98351682     iterations=     9 aa    -0.307370        0.923728        -2.35760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65172602     iterations=    11 aa      1.67396        -1.38692        0.768397E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09339444     iterations=     9 aa      1.92788        0.847149       -0.825283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64589649     iterations=    10 aa      1.08045        0.322752       -0.708383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32552919     iterations=     8 aa     0.358532        -1.84535        -2.13022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36706671     iterations=     9 aa     0.446785       -0.733342        0.358859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46604765     iterations=    17 aa    -0.656936         2.29043       -0.589019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12996540     iterations=     6 aa     0.207484        -2.91761       -0.560310    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32552919     iterations=    12 aa     -1.69720       -0.293927        0.265030    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65172602     iterations=    14 aa    -0.940326        0.329007        0.776412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33899619     iterations=     8 aa      1.55828       -0.383854        -2.47328    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39367349     iterations=    10 aa      1.99007        0.317923       -0.342400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32552919     iterations=    10 aa      1.38097       -0.419114       -0.472775    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96188204     iterations=    13 aa     -2.00236        -1.30117       -0.191413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65500540     iterations=    22 aa     -1.12522         1.21405        -2.61828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65172602     iterations=    11 aa     -1.10497       -0.546702         2.19910    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13940515     iterations=     9 aa     0.876018         1.60234       -0.493010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08313346     iterations=     7 aa     0.932232        -2.13069        -2.03734    
guidesymopt> BEST orientation guidesym value     -20.96188204     for aa     0.5780413971        -2.536058526        0.8864745415     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2164995     RMS=    0.7775350105E-02
guidesymcheck> mean and sd:         0.4176338293        0.3239531555 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5786728250        1.5786728250       -3.3856226121
guidesymcheck> mean and sd:         0.4416936317        0.4123731337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.3600022646        3.3096605686       -3.3614220808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75358 E=    -120.762402410654     steps=   65 RMS= 0.73242E-02 Markov E=    -121.216499453824     t=     4447.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75359 E=    -121.074243909733     steps=   86 RMS= 0.60808E-02 Markov E=    -121.216499453824     t=     4447.9
guidesymopt> initial guidesym value for identity orientation=    -20.11185901    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40840513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69654781     iterations=    16 aa      1.00828        -1.97071       -0.397401    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62241405     iterations=    13 aa     0.415001         2.09560        0.800286    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33889713     iterations=    11 aa      1.41543       -0.119530       -0.124451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.63751566     iterations=    18 aa     0.793008         2.25732        -1.04099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29870281     iterations=    18 aa    -0.145141         1.22411       -0.118123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63751566     iterations=    14 aa    -0.346467        -1.06474        -1.72582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62241405     iterations=    13 aa      2.02863        -1.43740        -1.49239    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69654781     iterations=    14 aa     -1.60030        -2.17800        -1.39201    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95514623     iterations=    13 aa      1.68333         1.06705         1.57225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33889713     iterations=     7 aa      1.34114        0.558365        0.663969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29870281     iterations=     8 aa     -1.56213        0.193903         2.11847    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10658370     iterations=    10 aa    -0.775321        -2.32020        0.456703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59530458     iterations=    14 aa    -0.464017        -2.30779         1.03530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62241405     iterations=     8 aa     0.873779         1.88311        0.514867    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69654781     iterations=    14 aa    -0.883797        0.402916        0.583168    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33889713     iterations=    10 aa    -0.606125         2.04291        -1.75002    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10658370     iterations=    10 aa    -0.966027        -2.22960        0.379745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96804711     iterations=     8 aa     0.483358         1.94697        -2.31443    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40840513     iterations=    10 aa    -0.168753        0.379758E-01    -1.57949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58036377     iterations=    16 aa     0.561959       -0.644209       -0.280609    
guidesymopt> BEST orientation guidesym value     -21.10658370     for aa    -0.7753206386        -2.320204124        0.4567033106     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0742439     RMS=    0.6080783055E-02
guidesymcheck> mean and sd:         0.4228657703        0.3398315659 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6444474814        1.6444474814       -3.3696037374
guidesymcheck> mean and sd:         0.4351940053        0.4121744978 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.3189460892        3.3586500817       -3.0611560251
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75360 E=    -121.455658240364     steps=  116 RMS= 0.77015E-02 Markov E=    -121.074243909733     t=     4448.0
guidesymopt> initial guidesym value for identity orientation=    -19.83463927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.03798867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.55421411     iterations=     9 aa     -1.02904       -0.258944E-01    -2.58795    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.49742604     iterations=     8 aa     0.344085        -1.27738         1.95164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95029932     iterations=     5 aa    -0.407883        0.395634        -1.69144    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.49742604     iterations=    16 aa      1.54558         1.34872       -0.108571E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49742604     iterations=     7 aa      2.15763        0.993016E-01   -0.823876    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25567932     iterations=    10 aa      1.08133        0.136596         1.94842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20909268     iterations=     8 aa     -1.03097        -1.94358        -1.27340    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77943080     iterations=    19 aa     0.786803        0.434597E-01    -1.23642    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10759537     iterations=     9 aa      2.04868       -0.578126        -1.41695    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32366052     iterations=    10 aa      1.26391        0.581176        0.705618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11092461     iterations=    21 aa     0.956645        0.273231         3.20168    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77943080     iterations=    12 aa    -0.247690        0.880196         2.15602    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06325946     iterations=    17 aa    -0.808696        0.632825       -0.452106    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10759537     iterations=     8 aa     0.730717E-01    -1.43224         1.38874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.74032004     iterations=    15 aa    -0.234467         1.64537        -1.68906    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88702236     iterations=    14 aa    -0.899498        -1.12364       -0.486675    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32366052     iterations=     8 aa     0.538052         1.61739         2.00171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49742604     iterations=    10 aa     -1.01539       -0.441307       -0.567720    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25567932     iterations=    17 aa     -2.13727        -1.98152         1.41370    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77943080     iterations=    22 aa     0.452584        0.586683        0.398979    
guidesymopt> BEST orientation guidesym value     -20.77943080     for aa     0.7868027471        0.4345967327E-01    -1.236421308     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4556582     RMS=    0.7701502153E-02
guidesymcheck> mean and sd:         0.4294931290        0.3402487644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.4782882737        1.4782882737       -3.3352118259
guidesymcheck> mean and sd:         0.4520705045        0.3664285643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7285542935        3.0542544036       -2.8548975565
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75361 E=    -121.454669073465     steps=   55 RMS= 0.76667E-02 Markov E=    -121.455658240364     t=     4448.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75362 E=    -121.802694674373     steps=   86 RMS= 0.68975E-02 Markov E=    -121.454669073465     t=     4448.1
guidesymopt> initial guidesym value for identity orientation=    -19.74891528    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79497412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02613273     iterations=     8 aa      1.17061        0.614709        -1.33992    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34422486     iterations=    16 aa    -0.918919       -0.975760        -2.95190    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95493341     iterations=    10 aa      1.95620        -1.57415        0.333065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07505341     iterations=    19 aa     -1.48405        0.473093        -1.81147    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23054713     iterations=    11 aa     -1.00246        -1.78374         1.46349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34422486     iterations=    15 aa     0.335135E-01     2.46452       -0.864161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23054713     iterations=     8 aa      1.36740       -0.127695       -0.148715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29770827     iterations=    14 aa    -0.980532         1.16964        -2.36370    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.79497412     iterations=    22 aa      2.40691        -1.85562         1.15318    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99838763     iterations=     9 aa    -0.715542       -0.487767         2.20874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29842512     iterations=    20 aa     0.573244        -1.87532       -0.300058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23054713     iterations=    13 aa    -0.447599        -2.16517        -2.64779    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34422486     iterations=     9 aa     0.804194       -0.319763        0.603830    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81860046     iterations=     7 aa     -1.35612        0.891809        0.262633    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33363317     iterations=     7 aa    -0.349510        0.971445       -0.675251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46161166     iterations=    18 aa      1.38705         1.59507        0.180523    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07505341     iterations=     7 aa    -0.888001       -0.953935        0.672176E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87651359     iterations=    10 aa      2.49901       -0.927179       -0.320034    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95794430     iterations=    11 aa      2.54774         1.57942        0.456242E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37558480     iterations=    12 aa     0.748717         1.26824        -2.15878    
guidesymopt> BEST orientation guidesym value     -20.79497412     for aa      1.091543879        -2.495682855        0.9826391175     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.8026947     RMS=    0.6897489590E-02
guidesymcheck> mean and sd:         0.4452793819        0.3472351708 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5789865257        1.5789865257       -3.4250350788
guidesymcheck> mean and sd:         0.4435840221        0.3583269574 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5789865257        3.1579730513       -3.4250350788
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75363 E=    -120.998516425574     steps=   67 RMS= 0.75516E-02 Markov E=    -121.802694674373     t=     4448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75364 E=    -121.632539376554     steps=   88 RMS= 0.40620E-02 Markov E=    -121.802694674373     t=     4448.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75365 E=    -121.803279975332     steps=   56 RMS= 0.73841E-02 Markov E=    -121.802694674373     t=     4448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75366 E=    -120.631521153599     steps=  116 RMS= 0.57007E-02 Markov E=    -121.803279975332     t=     4448.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75367 E=    -121.803072312866     steps=  156 RMS= 0.71485E-02 Markov E=    -121.803279975332     t=     4448.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75368 E=    -120.739770985741     steps=   70 RMS= 0.75933E-02 Markov E=    -121.803072312866     t=     4448.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75369 E=    -121.801411947123     steps=   62 RMS= 0.76603E-02 Markov E=    -121.803072312866     t=     4448.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75370 E=    -120.505854451580     steps=  122 RMS= 0.66601E-02 Markov E=    -121.801411947123     t=     4448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75371 E=    -121.802273879527     steps=   52 RMS= 0.78470E-02 Markov E=    -121.801411947123     t=     4448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75372 E=    -120.145846642439     steps=   93 RMS= 0.79697E-02 Markov E=    -121.802273879527     t=     4448.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75373 E=    -121.802784953696     steps=   64 RMS= 0.63950E-02 Markov E=    -121.802273879527     t=     4448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75374 E=    -121.435371482484     steps=   55 RMS= 0.62173E-02 Markov E=    -121.802784953696     t=     4448.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75375 E=    -121.346376314174     steps=  136 RMS= 0.67360E-02 Markov E=    -121.802784953696     t=     4448.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75376 E=    -118.818443480015     steps=  118 RMS= 0.64776E-02 Markov E=    -121.802784953696     t=     4448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75377 E=    -121.084457464713     steps=   92 RMS= 0.48264E-02 Markov E=    -121.802784953696     t=     4448.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75378 E=    -119.876216689566     steps=   73 RMS= 0.56923E-02 Markov E=    -121.802784953696     t=     4449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75379 E=    -120.043110453821     steps=  120 RMS= 0.56736E-02 Markov E=    -121.802784953696     t=     4449.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75380 E=    -120.946549421840     steps=  127 RMS= 0.77629E-02 Markov E=    -121.802784953696     t=     4449.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75381 E=    -121.009464733200     steps=   82 RMS= 0.69232E-02 Markov E=    -121.802784953696     t=     4449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75382 E=    -119.862814239518     steps=  132 RMS= 0.55153E-02 Markov E=    -121.802784953696     t=     4449.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75383 E=    -119.420932818391     steps=   82 RMS= 0.69991E-02 Markov E=    -121.802784953696     t=     4449.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75384 E=    -121.635294126828     steps=  174 RMS= 0.75655E-02 Markov E=    -121.802784953696     t=     4449.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.96914556    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48877392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37005968     iterations=    11 aa    -0.604100        -2.37743        -1.13679    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87914555     iterations=    10 aa     0.947772        -1.32010       -0.931715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21584474     iterations=     9 aa      1.31683        0.963608        -2.43349    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59873272     iterations=    29 aa     -2.35356        0.173974        0.621157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81052079     iterations=     5 aa    -0.154261        0.543735        0.922012E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41640916     iterations=    27 aa    -0.665417E-01    -1.03335         1.41070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48877392     iterations=    10 aa     -1.01844       -0.493316       -0.714713    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86734333     iterations=     5 aa    -0.711974       -0.508832E-01    -1.84648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07394059     iterations=     9 aa      2.33201         1.61609       -0.177639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47898406     iterations=    16 aa    -0.773545         2.07337       -0.348542    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95630262     iterations=    17 aa     -1.13259       -0.620337        -1.29512    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48877392     iterations=    23 aa     0.100438E-01    -1.19859         1.29523    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37005968     iterations=     9 aa     0.750774E-03     1.07927        -1.52694    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59873272     iterations=    14 aa     0.219507E-01   -0.974650        -1.61239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19308353     iterations=     8 aa     -1.59361        -1.07311        0.962209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37005968     iterations=    14 aa     -1.06228       -0.455065E-01     1.42388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03899203     iterations=    13 aa     0.397746        -1.25334       -0.715086    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57551155     iterations=    25 aa    -0.147761        0.773952         1.62307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26781294     iterations=    11 aa      1.47902        -1.72144       -0.455689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04463031     iterations=    11 aa     0.960897E-01    -1.46227        0.768384    
guidesymopt> BEST orientation guidesym value     -20.59873272     for aa     -2.353559155        0.1739735656        0.6211571182     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6352941     RMS=    0.7565509115E-02
guidesymcheck> mean and sd:         0.4703447780        0.3307803544 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4879876561        0.3469020749 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75385 E=    -121.596982504355     steps=   70 RMS= 0.77166E-02 Markov E=    -121.635294126828     t=     4449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75386 E=    -120.822759544275     steps=   70 RMS= 0.77084E-02 Markov E=    -121.635294126828     t=     4449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75387 E=    -121.637301020934     steps=   70 RMS= 0.54357E-02 Markov E=    -121.635294126828     t=     4449.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75388 E=    -121.756878123430     steps=   90 RMS= 0.53705E-02 Markov E=    -121.637301020934     t=     4449.6
guidesymopt> initial guidesym value for identity orientation=    -19.94293531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58590793    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51328842     iterations=    10 aa     -2.63651        0.486845       -0.885085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51328842     iterations=    18 aa      2.78743        -1.33251         1.12066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56906034     iterations=    25 aa     -1.45140       -0.836072        -3.36461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51328842     iterations=    12 aa     0.874965       -0.568656        -2.80498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51328842     iterations=    16 aa     -2.56108       -0.231398       -0.700513    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18487156     iterations=    14 aa     -1.24429        0.381024         1.40109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23139175     iterations=    22 aa     0.698435         1.74138         1.79668    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51328842     iterations=     9 aa     0.309727        0.644679        0.397889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51328842     iterations=    13 aa     -2.34890         1.76526        -1.08960    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58590793     iterations=     8 aa     -2.31836        -1.17298         1.36243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56906034     iterations=     7 aa     0.561424E-01   -0.972267        -1.49949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47951474     iterations=    22 aa    -0.174426         2.21062         1.01913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13241377     iterations=    10 aa    -0.443420        -2.28863         1.37218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00195119     iterations=     9 aa      2.20650       -0.188586        -2.28526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56906034     iterations=    26 aa     -1.72815         1.46338        0.384307E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51328842     iterations=    23 aa     0.783215        0.918361E-01    -1.52300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90648804     iterations=     6 aa      1.76418        0.910682         1.20559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51328842     iterations=    10 aa     -2.54058         1.21899        -1.02243    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58590793     iterations=     8 aa    -0.469382        -1.09875        -1.97424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81689237     iterations=    15 aa     -1.50682         1.10495        0.634399    
guidesymopt> BEST orientation guidesym value     -20.58590793     for aa     -2.318358456        -1.172976508         1.362433655     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7568781     RMS=    0.5370506753E-02
guidesymcheck> mean and sd:         0.4493630738        0.3889910022 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.4251869809        2.4251869809       -3.8214099372
guidesymcheck> mean and sd:         0.4590454506        0.3659027800 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6084396549        2.9687346130       -3.6062388456
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75389 E=    -119.929498998540     steps=  101 RMS= 0.67220E-02 Markov E=    -121.756878123430     t=     4449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75390 E=    -120.429338748271     steps=   60 RMS= 0.58507E-02 Markov E=    -121.756878123430     t=     4449.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75391 E=    -119.515701790712     steps=  115 RMS= 0.77313E-02 Markov E=    -121.756878123430     t=     4449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75392 E=    -119.961957963780     steps=   65 RMS= 0.60814E-02 Markov E=    -121.756878123430     t=     4449.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75393 E=    -118.286432336774     steps=  116 RMS= 0.77374E-02 Markov E=    -121.756878123430     t=     4449.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75394 E=    -120.199231140424     steps=  104 RMS= 0.77624E-02 Markov E=    -121.756878123430     t=     4450.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75395 E=    -121.258531624694     steps=   88 RMS= 0.72717E-02 Markov E=    -121.756878123430     t=     4450.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75396 E=    -119.939528316818     steps=   95 RMS= 0.76121E-02 Markov E=    -121.756878123430     t=     4450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75397 E=    -121.756977241427     steps=   55 RMS= 0.54643E-02 Markov E=    -121.756878123430     t=     4450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75398 E=    -120.612185025443     steps=   76 RMS= 0.64761E-02 Markov E=    -121.756977241427     t=     4450.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75399 E=    -120.737304399823     steps=   99 RMS= 0.63159E-02 Markov E=    -121.756977241427     t=     4450.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75400 E=    -120.355283753136     steps=   74 RMS= 0.58456E-02 Markov E=    -121.756977241427     t=     4450.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75401 E=    -120.644019668003     steps=   80 RMS= 0.78070E-02 Markov E=    -121.756977241427     t=     4450.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75402 E=    -121.815555943590     steps=   86 RMS= 0.64068E-02 Markov E=    -121.756977241427     t=     4450.3
guidesymopt> initial guidesym value for identity orientation=    -20.06234159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68764130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27394543     iterations=    10 aa      1.45669       -0.599892       -0.610375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51015611     iterations=     8 aa     -2.63319        0.254559       -0.829006    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25026505     iterations=     9 aa     0.792202E-01    -1.03026        0.920559    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31295325     iterations=    12 aa    -0.827801        -2.48336        -1.24060    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31295325     iterations=    11 aa      2.13119         1.40590         1.16621    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44506689     iterations=    14 aa    -0.376448        -1.04414        0.746587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20170176     iterations=    17 aa    -0.735035        -2.24755         1.77078    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68764130     iterations=     9 aa      1.26728         2.24110        -1.22609    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80039047     iterations=    17 aa     -1.19816        -1.13957        0.447689E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44506689     iterations=    16 aa      1.88691        0.901542       -0.446251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27394543     iterations=     9 aa     -1.14967         1.34284        -1.30162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27394543     iterations=     6 aa     0.859424         1.60242         1.65091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90077632     iterations=     9 aa      2.44297        0.403749        -1.38396    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49855329     iterations=    20 aa     -1.09075        0.689080        -2.37046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97002903     iterations=    12 aa      1.69764         2.13995        0.297370E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04456743     iterations=    11 aa    -0.261675       -0.184688        0.952433    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.68764130     iterations=    11 aa      1.31975         2.22550        -1.24055    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49855329     iterations=    11 aa     -1.05681        0.875077        -2.58282    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27394543     iterations=    26 aa    -0.859614        -1.68191         1.63966    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78845943     iterations=    10 aa     -1.38793        0.934207         1.20775    
guidesymopt> BEST orientation guidesym value     -20.68764130     for aa      1.267279603         2.241098477        -1.226089280     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8155559     RMS=    0.6406796634E-02
guidesymcheck> mean and sd:         0.4750349729        0.4011879903 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9566206193        1.9566206193       -3.8071781707
guidesymcheck> mean and sd:         0.4819959432        0.4274586250 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.3188530110        3.8925751728       -3.6767957913
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75403 E=    -121.815960704095     steps=   68 RMS= 0.73925E-02 Markov E=    -121.815555943590     t=     4450.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75404 E=    -121.594978908355     steps=   84 RMS= 0.76637E-02 Markov E=    -121.815960704095     t=     4450.5
guidesymopt> initial guidesym value for identity orientation=    -20.07617292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14054463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01440615     iterations=     7 aa     -1.63724         1.30483         1.84469    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41398112     iterations=    10 aa    -0.309826        -1.10323        0.848315    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41398112     iterations=    11 aa    -0.849135       -0.714100       -0.219740    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39836289     iterations=     8 aa     0.746237         2.09181        0.525327    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85829638     iterations=    18 aa     -2.24041        0.476562        0.710528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23144685     iterations=    11 aa    -0.804002        0.681243        -2.30452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43022621     iterations=    10 aa    -0.312797        -2.42155        -1.09084    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43022621     iterations=    12 aa      2.23275         1.06041         1.13947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77729658     iterations=     8 aa     -1.38793        -1.08161        -1.67311    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16298340     iterations=    10 aa     -1.32618        -2.44186       -0.978337    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93785458     iterations=    11 aa    -0.352198         1.54822        -2.02627    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00271115     iterations=    12 aa      1.78155        -2.33476       -0.401347    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26916500     iterations=     7 aa    -0.540641         1.93591        -1.87151    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26916500     iterations=    10 aa      1.53869       -0.883184E-01   -0.696857E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08477313     iterations=    10 aa      1.09615         1.86161        0.884147    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43022621     iterations=    11 aa     0.108588        -2.35888       -0.932104    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43022621     iterations=    12 aa      1.02945        -1.97768       -0.485150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93785458     iterations=     9 aa     -1.26118       -0.268190        0.586093    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.85829638     iterations=    11 aa     0.723373       -0.617208        0.282908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77729658     iterations=     7 aa      2.02110        0.975738E-01     2.17220    
guidesymopt> BEST orientation guidesym value     -20.85829638     for aa     0.7233728522       -0.6172075106        0.2829077514     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5949789     RMS=    0.7663749676E-02
guidesymcheck> mean and sd:         0.4553249404        0.4100807582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        2.1178717859        2.1178717859       -3.9102735437
guidesymcheck> mean and sd:         0.4438692196        0.3812480603 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.1084177873        3.1514032593       -3.7856697769
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75405 E=    -121.594133812545     steps=   71 RMS= 0.67377E-02 Markov E=    -121.594978908355     t=     4450.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75406 E=    -120.282659611664     steps=   74 RMS= 0.55948E-02 Markov E=    -121.594133812545     t=     4450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75407 E=    -119.770936237424     steps=   97 RMS= 0.69807E-02 Markov E=    -121.594133812545     t=     4450.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75408 E=    -121.830568680586     steps=   59 RMS= 0.65349E-02 Markov E=    -121.594133812545     t=     4450.7
guidesymopt> initial guidesym value for identity orientation=    -20.13022053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51432821    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95637295     iterations=    10 aa     0.165145       -0.974609        -1.02420    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02706339     iterations=    12 aa      1.84949         1.05440        -1.32582    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19648599     iterations=     8 aa     0.440678E-01   -0.474242E-01   -0.680771    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06296582     iterations=    13 aa      1.87500        0.584501        0.531717    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51432821     iterations=     7 aa     -1.07690       -0.320578       -0.910762    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95637295     iterations=    15 aa     -2.06744        0.875483        0.493863    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95815293     iterations=     8 aa    -0.529016E-01   -0.445274         1.22274    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05782537     iterations=     8 aa    -0.180818         3.11138        0.549244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47230450     iterations=    11 aa      1.70785        -1.35899       -0.346836E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27099216     iterations=     8 aa      2.60842        0.891516E-02    0.893497    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47230450     iterations=    10 aa    -0.561100        -2.43485        -1.18925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85535136     iterations=     6 aa     -2.07268       -0.358682E-01     1.65967    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16791985     iterations=     8 aa     0.624643        -1.49761         1.31276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95444186     iterations=    15 aa     -2.07492        -1.11236        -1.23790    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.99362821     iterations=     8 aa      1.39603        0.947999        0.404790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37852076     iterations=     8 aa     0.946921        -1.48073        -1.52660    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99638013     iterations=     6 aa     0.119529E-01     1.93839        0.362040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85915447     iterations=     7 aa     0.734584         1.97152        -2.11628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53462138     iterations=    15 aa     0.891517        -1.09580         2.64636    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95444186     iterations=     8 aa      1.13085        0.617676        -1.90876    
guidesymopt> BEST orientation guidesym value     -20.95637295     for aa     0.1651449446       -0.9746094664        -1.024195038     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.8305687     RMS=    0.6534948051E-02
guidesymcheck> mean and sd:         0.4326900237        0.3788279090 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      60        1.6543871845        1.6543871845       -3.8424478548
       8        1.6633445762        1.6633445762       -3.5193725840
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75409 E=     -121.8303242145 steps=   52 RMS= 0.67842E-02                               t=     4450.7
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75410 E=     -120.5273412641 steps=   78 RMS= 0.63949E-02                               t=     4450.8
guidesymcheck> mean and sd:         0.4380778580        0.3791392238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8517356912        2.8581170916       -2.9533604350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75411 E=    -121.045946842901     steps=  102 RMS= 0.77665E-02 Markov E=    -121.830568680586     t=     4450.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75412 E=    -120.860382759107     steps=   81 RMS= 0.68888E-02 Markov E=    -121.830568680586     t=     4450.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75413 E=    -121.367433728238     steps=   62 RMS= 0.75865E-02 Markov E=    -121.830568680586     t=     4450.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75414 E=    -121.829914360812     steps=   65 RMS= 0.70173E-02 Markov E=    -121.830568680586     t=     4451.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75415 E=    -120.213812033192     steps=   69 RMS= 0.65127E-02 Markov E=    -121.829914360812     t=     4451.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75416 E=    -121.829883437889     steps=   64 RMS= 0.76707E-02 Markov E=    -121.829914360812     t=     4451.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75417 E=    -121.649581953138     steps=   60 RMS= 0.67265E-02 Markov E=    -121.829883437889     t=     4451.1
guidesymopt> initial guidesym value for identity orientation=    -20.12845385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45977829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87234959     iterations=     8 aa     -1.69795         1.37281        -1.86247    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26489932     iterations=    10 aa     -1.59877        0.336345       -0.294871    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29358810     iterations=     7 aa      2.37405       -0.607047       -0.756041    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45977829     iterations=     7 aa      2.30759       -0.291675       -0.911788    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81391068     iterations=    13 aa     -2.40643       -0.214091        0.958615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92790168     iterations=    14 aa    -0.103060       -0.448074         1.11426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05739592     iterations=    10 aa      1.82933        0.881291        0.690160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26489932     iterations=    10 aa     0.857885        -1.54902        -1.62226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41017877     iterations=    12 aa      1.05884        0.210769        -1.05586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25366424     iterations=    21 aa    -0.923957        0.177199         1.05032    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37910133     iterations=     7 aa     0.434274        -1.28212         1.99365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25366424     iterations=    10 aa     -1.76167        -2.15150        -1.33033    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13849743     iterations=    15 aa     -1.11844       -0.142625        -1.77885    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81391068     iterations=    10 aa     0.681989       -0.622988        0.177860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45977829     iterations=    16 aa    -0.812292       -0.544661       -0.210358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00819058     iterations=    10 aa    -0.796055         2.52492       -0.743289    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92790168     iterations=    12 aa     -2.44243         1.94043        0.685749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45977829     iterations=    11 aa     -1.70382         2.15314         1.45657    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85026957     iterations=     9 aa      1.15695        -1.40569         1.16264    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90602821     iterations=    11 aa     -2.60639        0.538956       -0.483029    
guidesymopt> BEST orientation guidesym value     -20.81391068     for aa     -2.406426390       -0.2140908440        0.9586152188     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6495820     RMS=    0.6726465306E-02
guidesymcheck> mean and sd:         0.4651018565        0.3901306791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7531361239        1.7531361239       -3.8649357392
guidesymcheck> mean and sd:         0.4947004519        0.5000495542 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.8145500087        4.2407781531       -3.4863547785
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75418 E=    -121.200614306330     steps=   78 RMS= 0.55394E-02 Markov E=    -121.649581953138     t=     4451.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75419 E=    -121.269183946312     steps=   62 RMS= 0.52614E-02 Markov E=    -121.649581953138     t=     4451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75420 E=    -120.489800332843     steps=  115 RMS= 0.54042E-02 Markov E=    -121.649581953138     t=     4451.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75421 E=    -121.830266227829     steps=   98 RMS= 0.65687E-02 Markov E=    -121.649581953138     t=     4451.3
guidesymopt> initial guidesym value for identity orientation=    -20.14348696    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54596204    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99606258     iterations=     7 aa      1.68177        0.117923       -0.388293    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54596204     iterations=    14 aa     -1.39714         2.21964         1.36569    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30215285     iterations=     9 aa     0.405588         2.11404        0.277459    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47045379     iterations=    10 aa    -0.929083        0.300427        0.595595    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21599690     iterations=    11 aa     -2.97278       -0.873990        0.736645E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21599690     iterations=     8 aa    -0.217862E-01   -0.816641E-01    -2.54260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20538986     iterations=     8 aa     0.836473        -1.02342        -1.03735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05442955     iterations=     7 aa    -0.882857E-01    0.481850        -2.65649    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.54596204     iterations=    18 aa     -2.15999         1.87158         1.51063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30215285     iterations=    13 aa    -0.212785E-01    -1.02774        0.742395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05442955     iterations=     7 aa      2.69680       -0.723919       -0.109431    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54596204     iterations=    12 aa     -1.16433         2.28169         1.30445    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95792149     iterations=     8 aa     -2.40265       -0.381486         1.04012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45873611     iterations=    13 aa     -1.59787        -1.81920       -0.431582E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45873611     iterations=    15 aa     0.880130       -0.552251        -2.73970    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45873611     iterations=    15 aa      1.92207        -2.09378         1.05825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54596204     iterations=    12 aa     0.604501        -1.13553         2.33432    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95792149     iterations=    13 aa      1.04529       -0.283885E-01     1.49524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20538986     iterations=    10 aa      1.26861        0.281697        0.863149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21599690     iterations=    11 aa      2.83223        -1.50002       -0.738385E-02
guidesymopt> BEST orientation guidesym value     -20.95792149     for aa     -2.402648324       -0.3814862470         1.040117135     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.8302662     RMS=    0.6568692321E-02
guidesymcheck> mean and sd:         0.4359781580        0.3740080917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.7260845748        1.7260845748       -3.7970788232
guidesymcheck> mean and sd:         0.4356167441        0.3847338048 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.6477790810        2.6909126150       -3.8408959598
       8        1.7155438699        2.6223006362       -3.5184819863
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75422 E=     -121.8301223719 steps=   51 RMS= 0.70463E-02                               t=     4451.4
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75423 E=     -120.5275656962 steps=   75 RMS= 0.66206E-02                               t=     4451.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75424 E=    -119.998037756662     steps=  113 RMS= 0.79450E-02 Markov E=    -121.830266227829     t=     4451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75425 E=    -121.830162801449     steps=   55 RMS= 0.77378E-02 Markov E=    -121.830266227829     t=     4451.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75426 E=    -119.553136872843     steps=  112 RMS= 0.56962E-02 Markov E=    -121.830162801449     t=     4451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75427 E=    -121.494523663480     steps=   78 RMS= 0.73631E-02 Markov E=    -121.830162801449     t=     4451.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75428 E=    -121.401884054585     steps=   79 RMS= 0.71665E-02 Markov E=    -121.830162801449     t=     4451.7
guidesymopt> initial guidesym value for identity orientation=    -20.15911560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43400733    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46789905     iterations=    14 aa      2.23144       -0.440514        0.706299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39032729     iterations=    11 aa     -1.34726         1.02836       -0.892823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16990240     iterations=    10 aa     -1.92321         2.19746       -0.874691    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38367684     iterations=    10 aa      1.06374        0.914375         1.27749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43400733     iterations=     8 aa     0.966418E-02     1.11615        -2.14421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43106434     iterations=    16 aa     -1.03230        0.762751        -2.23941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19014511     iterations=     7 aa      1.11311        -2.77424       -0.425940    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.46789905     iterations=    13 aa      1.60563        -1.47895        0.101367    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32739964     iterations=    17 aa     0.913789        -2.16327         1.29278    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46789905     iterations=     8 aa     0.109236         1.06864        -1.53436    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01698578     iterations=    17 aa     -2.23001        -1.58333         1.32657    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15684277     iterations=    10 aa    -0.576885         1.27828        -1.74643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27284664     iterations=    14 aa      1.00408       -0.680570        -1.59996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57626114     iterations=     8 aa     0.877773       -0.570520        -2.84676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39032729     iterations=     7 aa      1.52454        0.168149E-01    0.124208    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01698578     iterations=    10 aa      1.00197       -0.500058E-01     1.45521    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01698578     iterations=    16 aa     0.733823       -0.545200        0.368372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16990240     iterations=     6 aa     -2.61521        0.409530       -0.525528    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57626114     iterations=    17 aa      1.45359        -2.31429        0.933307    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46789905     iterations=     9 aa      2.09635       -0.771302        0.538382    
guidesymopt> BEST orientation guidesym value     -21.01698578     for aa     0.7338232382       -0.5452003934        0.3683720516     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4018841     RMS=    0.7166519850E-02
guidesymcheck> mean and sd:         0.4508591166        0.3989252203 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.6485403942        1.6485403942       -3.5389282494
      60        1.7754869790        1.7754869790       -3.6757569284
guidesymcheck> suggest replacing atom       60 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75429 E=     -120.3646328633 steps=   70 RMS= 0.68715E-02                               t=     4451.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75430 E=     -121.4022004834 steps=   66 RMS= 0.68436E-02                               t=     4451.8
guidesymcheck> mean and sd:         0.4543672194        0.3869940592 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.6359441228        2.7534551752       -3.8259547557
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75431 E=    -120.464981121340     steps=  115 RMS= 0.75402E-02 Markov E=    -121.401884054585     t=     4451.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75432 E=    -120.109958341163     steps=   74 RMS= 0.55754E-02 Markov E=    -121.401884054585     t=     4451.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75433 E=    -120.142213571444     steps=  120 RMS= 0.43785E-02 Markov E=    -121.401884054585     t=     4451.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75434 E=    -121.169315916135     steps=   91 RMS= 0.70011E-02 Markov E=    -121.401884054585     t=     4452.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75435 E=    -121.402168764421     steps=   61 RMS= 0.51097E-02 Markov E=    -121.401884054585     t=     4452.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75436 E=    -121.272939781102     steps=   62 RMS= 0.72255E-02 Markov E=    -121.402168764421     t=     4452.1
guidesymopt> initial guidesym value for identity orientation=    -20.03751014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11975461    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11975461     iterations=    13 aa     0.734554        -3.15191        0.544074E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81212863     iterations=     5 aa     -1.76348        0.907285        -1.67896    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83174779     iterations=     9 aa     -2.25459        -1.49516         1.30056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31779536     iterations=    13 aa      1.23926       -0.347355       -0.443220    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46501363     iterations=    16 aa    -0.183512        0.782138         1.67702    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83174779     iterations=    13 aa     -1.61327         1.54827        0.653563E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83174779     iterations=     8 aa     0.320871       -0.871578       -0.730628    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83174779     iterations=    13 aa    -0.500779        -1.03138        -2.19254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88255577     iterations=     6 aa      1.16103         1.28315        0.812335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17337126     iterations=    18 aa     -1.27407        0.280910        -2.40496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33020991     iterations=    10 aa     -1.03017        0.118143         1.34716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17337126     iterations=    13 aa     0.288273        -1.01559         1.32286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11090294     iterations=     9 aa     0.982816         1.40709       -0.233981    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11975461     iterations=    12 aa     -2.04510         2.25187        0.258971E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11975461     iterations=    14 aa      1.78023        -2.71018       -0.215122E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83174779     iterations=     7 aa     0.678770         2.38148        -1.02983    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26490428     iterations=    24 aa      1.53654         1.51907        0.210730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11481069     iterations=    12 aa    -0.973392E-01     2.25867        -2.05753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31779536     iterations=    12 aa      1.09339       -0.785527        -1.03814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82897398     iterations=     8 aa     -2.02029       -0.643559        -2.17483    
guidesymopt> BEST orientation guidesym value     -20.83174779     for aa     -1.613271880         1.548274988        0.6535631248E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2729398     RMS=    0.7225522925E-02
guidesymcheck> mean and sd:         0.4524238298        0.3832385105 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4534802981        0.3843876017 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8167739097        3.1968127375       -3.7594162357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75437 E=    -121.273623469981     steps=   69 RMS= 0.60896E-02 Markov E=    -121.272939781102     t=     4452.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75438 E=    -121.273911807431     steps=   73 RMS= 0.56611E-02 Markov E=    -121.273623469981     t=     4452.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75439 E=    -121.007824197245     steps=   82 RMS= 0.60981E-02 Markov E=    -121.273911807431     t=     4452.2
guidesymopt> initial guidesym value for identity orientation=    -20.23142280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24384575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17323050     iterations=     9 aa    -0.973441       -0.607059        0.346164    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24384575     iterations=     8 aa     -1.58418        -2.70222       -0.462244E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45908947     iterations=    16 aa      1.02595       -0.957728        -1.15200    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.22529205     iterations=    13 aa     -2.07008        -1.90164         1.38100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61611219     iterations=    13 aa     0.531653        0.475057       -0.381259    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13675013     iterations=    12 aa      1.17069        -1.80502         1.07891    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22529205     iterations=     7 aa     0.610389       -0.679544       -0.412516E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62589636     iterations=    16 aa      1.79255        -1.36523        0.173325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58213200     iterations=    11 aa    -0.962212         2.28213         1.32510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62589636     iterations=    11 aa     -2.43553        -1.68134        -1.40195    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.22529205     iterations=    16 aa     0.959297       -0.172140         1.18339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25132304     iterations=    13 aa    -0.662272        0.866015        -1.28908    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58213200     iterations=    10 aa    -0.978840       -0.390953       -0.655477    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13675013     iterations=    12 aa     -1.40471        -1.46147       -0.618247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13656069     iterations=    10 aa    -0.427077         1.51914       -0.825430E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19410948     iterations=    10 aa    -0.818762        -1.67799       -0.603865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15250433     iterations=     9 aa      2.21766         1.50504       -0.265281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17726264     iterations=    15 aa    -0.900482         1.47376        0.195005    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32569759     iterations=     6 aa    -0.250690        0.146315        -1.10385    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58213200     iterations=    13 aa      1.25870         1.70233        0.230811    
guidesymopt> BEST orientation guidesym value     -21.22529205     for aa     0.6103894725       -0.6795438735       -0.4125159879E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0078242     RMS=    0.6098092397E-02
guidesymcheck> mean and sd:         0.3755538305        0.3007635679 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3916279961        0.3329181444 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4130610345        1.7849590849       -3.0178081096
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75440 E=    -121.112216682053     steps=   67 RMS= 0.72549E-02 Markov E=    -121.007824197245     t=     4452.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.17392158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59652811    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15200377     iterations=    10 aa     -1.80225        0.152308         2.45484    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25693496     iterations=     7 aa    -0.490706       -0.701809         1.51684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15200377     iterations=    16 aa     -1.42847        -1.41606        -1.02229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18333908     iterations=     8 aa     -1.48684         1.67094       -0.368784E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08985711     iterations=    12 aa     -1.62013         1.78340        0.532572    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59645347     iterations=    19 aa     0.683666E-01    -2.52412        0.572330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47663813     iterations=    19 aa     -1.33786         1.44710        -1.03259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59652811     iterations=    12 aa    -0.576086        0.690433       -0.715021E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18333908     iterations=    13 aa     0.565808       -0.707911       -0.161544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26329969     iterations=    11 aa     -1.13539        0.536549        0.376248E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56126131     iterations=    13 aa    -0.530454       -0.885557        0.571910    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18333908     iterations=     9 aa     0.320218       -0.872554       -0.760796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59645347     iterations=     9 aa     -2.61402        0.923998       -0.977715    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18333908     iterations=    10 aa     -2.41013       -0.728863         1.09302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08447207     iterations=     9 aa     0.717760         1.25179        -1.13842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40035442     iterations=    12 aa     -1.14192        -2.10509        -1.61694    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41913452     iterations=    17 aa    -0.859853       -0.570624        -1.05517    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18109819     iterations=    11 aa     -1.56340        0.995751        0.891535    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59652811     iterations=    15 aa     -1.02674       -0.847445E-01     1.69823    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30910913     iterations=     9 aa    -0.397079       -0.605854        0.974066    
guidesymopt> BEST orientation guidesym value     -21.18333908     for aa     0.5658084894       -0.7079110283       -0.1615435585     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1122167     RMS=    0.7254881214E-02
guidesymcheck> mean and sd:         0.4024558784        0.3558661918 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.4954985022        1.4954985022       -3.1666463147
      60        1.5175241552        1.5175241552       -3.5199613206
guidesymcheck> suggest replacing atom       60 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75441 E=     -120.3821455463 steps=   78 RMS= 0.77060E-02                               t=     4452.4
guidesymcheck> suggest replacing atom       49 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75442 E=     -120.3929962433 steps=   75 RMS= 0.78159E-02                               t=     4452.4
guidesymcheck> mean and sd:         0.4154899081        0.3721516060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5449103811        3.0624345363       -3.6991275096
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75443 E=    -118.991114464965     steps=   93 RMS= 0.77632E-02 Markov E=    -121.112216682053     t=     4452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75444 E=    -119.356328838055     steps=   97 RMS= 0.73592E-02 Markov E=    -121.112216682053     t=     4452.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75445 E=    -121.112323800285     steps=   71 RMS= 0.67909E-02 Markov E=    -121.112216682053     t=     4452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75446 E=    -121.033504344345     steps=  106 RMS= 0.61281E-02 Markov E=    -121.112323800285     t=     4452.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75447 E=    -120.793812335856     steps=   84 RMS= 0.78521E-02 Markov E=    -121.112323800285     t=     4452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75448 E=    -120.052745340140     steps=   96 RMS= 0.71589E-02 Markov E=    -121.112323800285     t=     4452.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75449 E=    -120.795749433446     steps=   82 RMS= 0.55666E-02 Markov E=    -121.112323800285     t=     4452.8
guidesymopt> initial guidesym value for identity orientation=    -20.03801784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27805138    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04339838     iterations=    12 aa    -0.470616        -1.60975       -0.383461    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31449795     iterations=    10 aa    -0.280198        0.361107E-01   -0.339004    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31866133     iterations=     8 aa    -0.779668        0.424770        0.654719    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42046569     iterations=    15 aa     0.702989         2.05993        0.131791    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33361125     iterations=    10 aa      1.10516        0.273652        -1.20273    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42046569     iterations=    10 aa     0.428061         2.14511        0.281539    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42046569     iterations=     8 aa      1.11903         1.86581       -0.109556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22226299     iterations=    17 aa    -0.236941E-01    -1.47170        0.700852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33361125     iterations=    10 aa      1.28893       -0.516541        -2.27387    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27805138     iterations=    13 aa      2.14072        -1.45844       -0.913062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04339838     iterations=    13 aa     0.520675         1.40736       -0.522887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94850674     iterations=     7 aa     -1.69181        0.589195         1.18749    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94310357     iterations=    13 aa      1.20245        -1.39927         2.23262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33361125     iterations=    16 aa      2.98371       -0.832118         1.68470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31866133     iterations=     9 aa     0.664096        0.959879        -2.43511    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93020679     iterations=    20 aa      1.03540        0.472274         2.24981    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17399702     iterations=    10 aa      1.20802         1.58059       -0.483203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09954592     iterations=    14 aa      1.03047         1.61562       -0.721702    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93655724     iterations=     8 aa    -0.766111        -1.28053        -1.33844    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27765835     iterations=    22 aa     -1.78766        0.536959       -0.372040    
guidesymopt> BEST orientation guidesym value     -20.93020679     for aa      1.035400053        0.4722740456         2.249806860     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7957494     RMS=    0.5566585844E-02
guidesymcheck> mean and sd:         0.4447938956        0.3601718835 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5329255604        1.5329255604       -3.3502325048
guidesymcheck> mean and sd:         0.4395939912        0.3641875699 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5980028359        1.7781444759       -3.6858801221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75450 E=    -120.109595175223     steps=   70 RMS= 0.67476E-02 Markov E=    -120.795749433446     t=     4452.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75451 E=    -121.070479061514     steps=  104 RMS= 0.74796E-02 Markov E=    -120.795749433446     t=     4452.9
guidesymopt> initial guidesym value for identity orientation=    -19.83827086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34836693    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28758790     iterations=     9 aa     -1.77793        0.718602       -0.578299    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04550182     iterations=    11 aa      2.86705        -1.04420        0.799349    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34836693     iterations=    18 aa    -0.151226E-01     2.22091        0.638451    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13839427     iterations=    12 aa     0.450243         2.06174       -0.443923E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77920745     iterations=    19 aa      3.08725        0.952130        -1.45800    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06542224     iterations=    12 aa     0.180684         2.70994         1.66588    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06542224     iterations=    11 aa      1.56005        -1.46120       -0.787374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31604505     iterations=    15 aa     0.838474        0.562697       -0.808427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36460916     iterations=    12 aa    -0.890763        0.547216        0.226774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49071287     iterations=    20 aa     -1.15002        0.714439        -2.45277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81289666     iterations=    13 aa     0.466537         1.44774        0.942720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49071287     iterations=    13 aa     -1.15703        0.642047        -2.37120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91792704     iterations=     9 aa      1.69539       -0.942560E-01   -0.573400    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.77920745     iterations=    13 aa      1.63211         2.13322        -1.33652    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29279894     iterations=    22 aa     -2.29961         1.69508        -1.21473    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02916562     iterations=    20 aa      1.98318        -1.30815        0.596145E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31604505     iterations=    15 aa     -2.46960        0.395056        -1.23807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31604505     iterations=     8 aa      1.24044       -0.318429        -2.30371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29449373     iterations=     9 aa      1.89259        -2.04624         1.06164    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49071287     iterations=    13 aa    -0.468424       -0.887645        0.483360    
guidesymopt> BEST orientation guidesym value     -20.77920745     for aa      1.632114133         2.133219065        -1.336517438     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0704791     RMS=    0.7479558272E-02
guidesymcheck> mean and sd:         0.4257721669        0.3334901348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7029563440        1.7029563440       -3.2606050200
guidesymcheck> mean and sd:         0.4301433688        0.3379493916 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75452 E=    -120.411070082060     steps=  106 RMS= 0.72380E-02 Markov E=    -121.070479061514     t=     4453.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75453 E=    -121.022022360281     steps=   82 RMS= 0.71918E-02 Markov E=    -121.070479061514     t=     4453.1
guidesymopt> initial guidesym value for identity orientation=    -19.90663871    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54972467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21910017     iterations=     9 aa      1.81086       -0.709391       -0.365036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28685182     iterations=     7 aa      1.24392       -0.196702       -0.388164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99929170     iterations=    22 aa    -0.439706        -2.05027        -1.86726    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44102438     iterations=    14 aa      1.77885        -1.82172         1.33904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86724669     iterations=     8 aa     -1.66453        0.310813         1.87962    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21910017     iterations=    20 aa     0.497384        -2.27109        -1.53501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95916261     iterations=     8 aa     0.246295E-01    -1.80032        0.117667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18311246     iterations=    14 aa    -0.386125        0.512134         1.94516    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51614964     iterations=    19 aa    -0.121220        -1.10077         1.09570    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95916261     iterations=    23 aa      1.84429        0.922852E-01    -2.30814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24353353     iterations=     9 aa    -0.843768       -0.348465         1.98072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51614964     iterations=    13 aa     0.375933         2.13089        0.643334    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54972467     iterations=    19 aa    -0.761168E-01    -2.32945        -1.07018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20810751     iterations=    12 aa      1.16912         1.26959        0.822744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28685182     iterations=     9 aa      1.16804       -0.576827       -0.906739    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.54972467     iterations=    13 aa      2.24007        0.326151        0.910865    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09075421     iterations=    14 aa     -2.07953       -0.162495         1.71969    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.54972467     iterations=    16 aa      2.23843        0.511232        0.993270    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16560696     iterations=    16 aa      2.24397        0.817898        -1.19778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97025372     iterations=     7 aa     -2.34151       -0.101394         1.56299    
guidesymopt> BEST orientation guidesym value     -20.54972467     for aa    -0.7611675167E-01    -2.329452229        -1.070182203     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0220224     RMS=    0.7191784356E-02
guidesymcheck> mean and sd:         0.5141466531        0.4294754751 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.5638974100        2.5638974100       -3.8082366776
guidesymcheck> mean and sd:         0.4999249868        0.3906638087 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.2417303680        2.8811601085       -3.5480064575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75454 E=    -121.022217274316     steps=   72 RMS= 0.61839E-02 Markov E=    -121.022022360281     t=     4453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75455 E=    -119.225131292741     steps=  131 RMS= 0.74644E-02 Markov E=    -121.022217274316     t=     4453.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75456 E=    -121.022100047388     steps=   61 RMS= 0.65309E-02 Markov E=    -121.022217274316     t=     4453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75457 E=    -119.314712846108     steps=  120 RMS= 0.55813E-02 Markov E=    -121.022100047388     t=     4453.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75458 E=    -120.950031535788     steps=   75 RMS= 0.79472E-02 Markov E=    -121.022100047388     t=     4453.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75459 E=    -120.171798484181     steps=  118 RMS= 0.77315E-02 Markov E=    -121.022100047388     t=     4453.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75460 E=    -121.150928109263     steps=   66 RMS= 0.46122E-02 Markov E=    -121.022100047388     t=     4453.5
guidesymopt> initial guidesym value for identity orientation=    -19.87980223    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52687510    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77345175     iterations=     8 aa      1.09229        0.327695         2.01692    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39385966     iterations=     9 aa      1.64208        -1.32743        0.120942E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77345175     iterations=     9 aa    -0.896876         2.04442       -0.380023    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95060538     iterations=    10 aa    -0.781788         1.26220         1.03446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06630185     iterations=    14 aa     -1.75336       -0.880748        0.959490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38083461     iterations=    10 aa     -1.76928        -1.69557       -0.171328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52687510     iterations=    11 aa     -2.37518         1.65133         1.56236    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36657813     iterations=     8 aa    -0.554860        -2.21717         1.64667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35412121     iterations=    11 aa     -2.46710        0.226955        -1.18278    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36657813     iterations=     9 aa      1.13380        0.714584        0.912384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87713684     iterations=    12 aa    -0.310355         1.35208        0.571987E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52687510     iterations=    22 aa     -1.83928         1.98378         1.47538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38083461     iterations=    23 aa     0.266535        0.651940        0.432232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39385966     iterations=    16 aa     0.198361         1.20844        -1.86976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39385966     iterations=    11 aa     -1.96138        -2.00921        -1.58373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04588705     iterations=    21 aa     -1.38341         2.89462        0.414591    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77345175     iterations=    12 aa     -2.38688       -0.712823         1.12386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98050822     iterations=    10 aa     -1.23404       -0.832898       -0.833214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34122473     iterations=    16 aa     -2.34521       -0.534040       -0.636199    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52687510     iterations=    12 aa     -1.03727       -0.215349        -1.10376    
guidesymopt> BEST orientation guidesym value     -20.77345175     for aa      1.092290269        0.3276947599         2.016915347     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1509281     RMS=    0.4612216352E-02
guidesymcheck> mean and sd:         0.4282974913        0.3240540590 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241482667        0.3216366080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5584702933        1.6842829376       -3.2866169561
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75461 E=    -120.150011773345     steps=   65 RMS= 0.62707E-02 Markov E=    -121.150928109263     t=     4453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75462 E=    -119.592920342347     steps=   97 RMS= 0.51533E-02 Markov E=    -121.150928109263     t=     4453.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75463 E=    -120.158243319645     steps=   58 RMS= 0.37902E-02 Markov E=    -121.150928109263     t=     4453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75464 E=    -120.621284562565     steps=   85 RMS= 0.58235E-02 Markov E=    -121.150928109263     t=     4453.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75465 E=    -121.285848442558     steps=   92 RMS= 0.67136E-02 Markov E=    -121.150928109263     t=     4453.8
guidesymopt> initial guidesym value for identity orientation=    -20.05206799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06138710    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13746051     iterations=     6 aa     -1.00907        0.777524       -0.878463    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30237036     iterations=    14 aa     -1.07737        0.909840         2.48936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43954741     iterations=    11 aa    -0.187936        0.764873         1.56980    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06714532     iterations=     7 aa     0.713628       -0.879529         1.52864    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32004809     iterations=    20 aa    -0.986733       -0.167325         1.74919    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82051999     iterations=    10 aa     0.618297       -0.671568       -0.101817    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16108026     iterations=    13 aa      2.04071        0.158439         1.00388    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01348011     iterations=     9 aa     0.953671       -0.197135         2.17193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00181739     iterations=     8 aa     -1.97579        -1.83362        0.824161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32004809     iterations=    10 aa    -0.875217        -1.09264         3.01093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11733051     iterations=     8 aa     -1.33813       -0.637474        0.286729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98133483     iterations=    23 aa      1.31278       -0.786442         1.03076    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82051999     iterations=    11 aa     -1.95234        -2.04629         1.38785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98133483     iterations=    11 aa    -0.221385        -1.49027       -0.883483    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30237036     iterations=    12 aa     0.945235        0.497505       -0.991827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32004809     iterations=     8 aa    -0.477752        0.730998       -0.408160    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82051999     iterations=    14 aa     0.830020       -0.411618        0.578695    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09435495     iterations=    10 aa    -0.749917       -0.332505        0.256543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96070908     iterations=    10 aa    -0.662574        0.211019        -2.60703    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11765780     iterations=     9 aa    -0.875128        -1.38825         1.99868    
guidesymopt> BEST orientation guidesym value     -20.82051999     for aa     0.6182967365       -0.6715676700       -0.1018171372     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2858484     RMS=    0.6713608579E-02
guidesymcheck> mean and sd:         0.4209042610        0.3428519196 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5867532160        1.5867532160       -3.2842940682
guidesymcheck> mean and sd:         0.4447398937        0.3830307631 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.7860197119        2.0572410169       -2.9334710718
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75466 E=    -120.936933412747     steps=   68 RMS= 0.52949E-02 Markov E=    -121.285848442558     t=     4453.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75467 E=    -118.575635736966     steps=  143 RMS= 0.76152E-02 Markov E=    -121.285848442558     t=     4453.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75468 E=    -121.074629992539     steps=   91 RMS= 0.66035E-02 Markov E=    -121.285848442558     t=     4454.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75469 E=    -121.286512736955     steps=   57 RMS= 0.68519E-02 Markov E=    -121.285848442558     t=     4454.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75470 E=    -120.518440185410     steps=  121 RMS= 0.73109E-02 Markov E=    -121.286512736955     t=     4454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75471 E=    -121.287573617186     steps=   52 RMS= 0.66204E-02 Markov E=    -121.286512736955     t=     4454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75472 E=    -120.899064754413     steps=   79 RMS= 0.75344E-02 Markov E=    -121.287573617186     t=     4454.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75473 E=    -119.442910695542     steps=  105 RMS= 0.63072E-02 Markov E=    -121.287573617186     t=     4454.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75474 E=    -119.490602599952     steps=  111 RMS= 0.77381E-02 Markov E=    -121.287573617186     t=     4454.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75475 E=    -120.406512324765     steps=  155 RMS= 0.70399E-02 Markov E=    -121.287573617186     t=     4454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75476 E=    -120.579250629771     steps=  114 RMS= 0.61094E-02 Markov E=    -121.287573617186     t=     4454.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75477 E=    -121.275460523711     steps=   61 RMS= 0.68680E-02 Markov E=    -121.287573617186     t=     4454.5
guidesymopt> initial guidesym value for identity orientation=    -20.03410055    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13174220    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43651784     iterations=    10 aa      1.07195         1.91375        0.506747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32382840     iterations=    10 aa     0.945068       -0.101171        -1.43348    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18158423     iterations=    11 aa    -0.846536        -1.41828         2.01696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19394565     iterations=    12 aa      2.72960        0.299039        0.194733    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13189723     iterations=     5 aa      2.54407       -0.750462        -1.42179    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09090180     iterations=    10 aa    -0.808756         2.91676       -0.396206E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37047890     iterations=    10 aa    -0.974488        -2.35445        -1.12715    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07750859     iterations=    12 aa    -0.960770        0.675307E-01    0.359112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00753811     iterations=     8 aa    -0.732213         1.58138        0.256342E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.43651784     iterations=    17 aa      1.58672         1.45456        0.142519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17402942     iterations=     7 aa     0.157644         2.02876         1.72512    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16295572     iterations=    10 aa      3.06390       -0.426402        0.678745    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17402942     iterations=    10 aa      1.59006        0.512902        0.486846E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00753811     iterations=     9 aa      1.33138       -0.682183         1.11952    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.43651784     iterations=    21 aa      1.30000        -1.13625         3.10274    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13189723     iterations=    20 aa      2.20801        0.693330       -0.933243    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02341681     iterations=    10 aa     -1.30615       -0.124784        -2.34700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00753811     iterations=    10 aa      1.17354       -0.860134        0.862451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99971088     iterations=    17 aa      1.69377       -0.259922         2.32419    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19394565     iterations=     7 aa    -0.417115       -0.100263        0.929580    
guidesymopt> BEST orientation guidesym value     -20.43651784     for aa      1.071950447         1.913753258        0.5067472437     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2754605     RMS=    0.6867989978E-02
guidesymcheck> mean and sd:         0.5294574686        0.3411946965 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5232839806        0.3893024428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.4180739639        3.0431407942       -3.4766302228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75478 E=    -120.690821476446     steps=  112 RMS= 0.59729E-02 Markov E=    -121.275460523711     t=     4454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75479 E=    -120.143396127339     steps=  108 RMS= 0.78966E-02 Markov E=    -121.275460523711     t=     4454.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75480 E=    -120.686891016170     steps=   73 RMS= 0.79316E-02 Markov E=    -121.275460523711     t=     4454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75481 E=    -119.585766524031     steps=  119 RMS= 0.73297E-02 Markov E=    -121.275460523711     t=     4454.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75482 E=    -120.273803205893     steps=  105 RMS= 0.67760E-02 Markov E=    -121.275460523711     t=     4454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75483 E=    -121.274955967053     steps=   66 RMS= 0.62691E-02 Markov E=    -121.275460523711     t=     4454.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75484 E=    -119.392159468419     steps=  107 RMS= 0.78219E-02 Markov E=    -121.274955967053     t=     4454.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75485 E=    -121.546458788878     steps=   73 RMS= 0.77288E-02 Markov E=    -121.274955967053     t=     4454.9
guidesymopt> initial guidesym value for identity orientation=    -20.09627059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17623011    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42006613     iterations=    12 aa      2.11705       -0.798993        0.481540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15775414     iterations=    11 aa     0.893001         1.89697        -1.65113    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15984528     iterations=     8 aa      2.10467       -0.689290        -2.00894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14872717     iterations=     8 aa     0.995036       -0.600360        -1.51224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18488829     iterations=     7 aa      1.02637       -0.772155         2.20549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28697839     iterations=    20 aa     -2.84820       -0.484233       -0.635120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06364895     iterations=    10 aa     -1.07264        0.366175         1.99349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17623011     iterations=     5 aa     -1.13018         2.85558       -0.982542E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38983332     iterations=    12 aa      2.32845       -0.564449       -0.582692    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.51866941     iterations=    11 aa      1.76262       -0.804553       -0.403165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14872717     iterations=    13 aa     -1.39851         2.07273        -1.36963    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01707575     iterations=    13 aa     -2.29046       -0.683941        -1.50057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25592356     iterations=    12 aa    -0.991815         1.59559        -1.96967    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51550107     iterations=    15 aa     -1.09703        0.162387        -1.38704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20133936     iterations=    10 aa     0.103141         2.32289       -0.259867    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19308888     iterations=     6 aa      2.13240         1.02241       -0.296534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25462685     iterations=    11 aa     0.981652E-02     1.26262        0.632515    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38934533     iterations=     9 aa     -1.12916        -1.37039         1.29078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15775414     iterations=     7 aa     -1.12987         1.32181       -0.766740E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51550107     iterations=    22 aa    -0.160019        -1.10997         1.46601    
guidesymopt> BEST orientation guidesym value     -20.51866941     for aa      1.762624737       -0.8045534248       -0.4031649274     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5464588     RMS=    0.7728817871E-02
guidesymcheck> mean and sd:         0.6262435723        0.7244001352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.8813604633        3.8813604633       -3.4662604093
guidesymcheck> mean and sd:         0.5664390863        0.5724270765 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.7256491009        2.9533403412       -3.6149422543
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75486 E=    -121.548232802985     steps=   59 RMS= 0.77067E-02 Markov E=    -121.546458788878     t=     4455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75487 E=    -121.548862662694     steps=   63 RMS= 0.58644E-02 Markov E=    -121.548232802985     t=     4455.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75488 E=    -121.548597659815     steps=   50 RMS= 0.54201E-02 Markov E=    -121.548862662694     t=     4455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75489 E=    -120.933432018067     steps=   74 RMS= 0.68808E-02 Markov E=    -121.548597659815     t=     4455.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75490 E=    -120.713320568229     steps=  126 RMS= 0.58260E-02 Markov E=    -121.548597659815     t=     4455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75491 E=    -119.250445343281     steps=  106 RMS= 0.64099E-02 Markov E=    -121.548597659815     t=     4455.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75492 E=    -120.656203454755     steps=  145 RMS= 0.64377E-02 Markov E=    -121.548597659815     t=     4455.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75493 E=    -120.571745488124     steps=  100 RMS= 0.54403E-02 Markov E=    -121.548597659815     t=     4455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75494 E=    -120.593794328704     steps=   82 RMS= 0.67180E-02 Markov E=    -121.548597659815     t=     4455.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75495 E=    -121.548817102661     steps=   79 RMS= 0.50526E-02 Markov E=    -121.548597659815     t=     4455.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75496 E=    -121.549882514047     steps=   64 RMS= 0.76944E-02 Markov E=    -121.548817102661     t=     4455.5
guidesymopt> initial guidesym value for identity orientation=    -19.94803535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40760680    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64574868     iterations=     7 aa     0.220884        -2.36091        -1.63334    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99251058     iterations=     9 aa      2.38615         1.04357       -0.340995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11736067     iterations=     8 aa      1.04377        0.437705        0.309321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40760680     iterations=     8 aa     -1.30906         1.71648       -0.212757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22911122     iterations=     6 aa     0.862883        0.418692       -0.929758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07006203     iterations=     8 aa     -2.27011        0.121814E-01    -1.51048    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50628909     iterations=     9 aa     -1.70238         1.02953         1.29356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50628909     iterations=     9 aa     0.877765        -1.12462        0.948550    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50628909     iterations=    10 aa      1.10026       -0.984719         1.23843    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93681797     iterations=    10 aa      1.93017         1.92182       -0.150785    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37950617     iterations=    21 aa      2.42796         1.72077        -1.33604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07006203     iterations=    15 aa    -0.828072         1.16984         1.67728    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34585250     iterations=    13 aa    -0.361835       -0.231061         1.53251    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88692404     iterations=    13 aa      1.04291         1.05188         1.84493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26574398     iterations=    16 aa     -1.15244       -0.898425         2.72789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99844356     iterations=    19 aa    -0.574496         1.58970       -0.583898    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22578456     iterations=    13 aa     -2.16239        -1.33657        -1.98169    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26574398     iterations=    15 aa     -1.18207       -0.598068         2.41408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22485632     iterations=    13 aa     0.740809         1.72950         1.78762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30936833     iterations=    14 aa    -0.941712        -2.15515        -1.57238    
guidesymopt> BEST orientation guidesym value     -20.64574868     for aa     0.2208840274        -2.360907198        -1.633343944     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5498825     RMS=    0.7694406606E-02
guidesymcheck> mean and sd:         0.5478717019        0.6454463842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        3.2835751281        3.2835751281       -3.5385690691
guidesymcheck> mean and sd:         0.5260609019        0.5744387969 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.8855699053        3.8790491496       -3.6340473369
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75497 E=    -120.730310685721     steps=   86 RMS= 0.64164E-02 Markov E=    -121.549882514047     t=     4455.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75498 E=    -120.230371696574     steps=   53 RMS= 0.68268E-02 Markov E=    -121.549882514047     t=     4455.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75499 E=    -121.476742646881     steps=  106 RMS= 0.68618E-02 Markov E=    -121.549882514047     t=     4455.7
guidesymopt> initial guidesym value for identity orientation=    -19.97455688    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41333289    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88111459     iterations=    14 aa     0.764495       -0.757605E-01    -2.85611    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41333289     iterations=     9 aa     -2.07841        0.697373        0.473173    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31639006     iterations=     9 aa      2.09162       -0.764034        0.604357    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32376433     iterations=     8 aa     0.862417       -0.344024E-01    -1.43121    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37382591     iterations=    10 aa    -0.140985         3.18687        0.603908    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04883878     iterations=    10 aa      1.40856        -1.80848        0.632635    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85816065     iterations=    10 aa     -1.65174        0.290008         2.42271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30075313     iterations=    11 aa     -1.00747       -0.535695        0.318081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10082565     iterations=     8 aa      1.10190       -0.861198        0.544125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22780224     iterations=    14 aa     -1.45922        0.203979         1.35028    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37231593     iterations=    12 aa    -0.424294        -2.10735        -1.62337    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.61748111     iterations=    12 aa    -0.217885         2.28279         1.08774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51361405     iterations=     7 aa      1.82539       -0.124553         2.24123    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70372453     iterations=    15 aa    -0.174204         1.61926        -2.20567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51361405     iterations=    12 aa      1.87651       -0.217626E-01     2.31608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31364874     iterations=    13 aa    -0.356509        -2.23925        0.523016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22780224     iterations=    22 aa     0.282034E-01     1.42063        -1.07610    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37231593     iterations=    14 aa      1.77591         1.10250         1.51566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41333289     iterations=    14 aa      1.09595        0.970053E-01     1.49967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04883878     iterations=     8 aa      2.27836       -0.997591         1.09693    
guidesymopt> BEST orientation guidesym value     -20.70372453     for aa    -0.1742042254         1.619257834        -2.205671950     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4767426     RMS=    0.6861766279E-02
guidesymcheck> mean and sd:         0.5406425847        0.6068781664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        3.0323677254        3.0323677254       -3.5410071953
guidesymcheck> mean and sd:         0.5543925952        0.6650556372 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        3.6616973945        5.5587383464       -3.1986284323
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75500 E=    -119.698663312627     steps=  103 RMS= 0.75294E-02 Markov E=    -121.476742646881     t=     4455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75501 E=    -121.477022539723     steps=   56 RMS= 0.68226E-02 Markov E=    -121.476742646881     t=     4455.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75502 E=    -121.547408057263     steps=   62 RMS= 0.78542E-02 Markov E=    -121.477022539723     t=     4455.9
guidesymopt> initial guidesym value for identity orientation=    -19.91994729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22931926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27118483     iterations=    17 aa     0.502707E-01     1.09444        -1.98916    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24046033     iterations=     8 aa     0.639337        -1.06899        0.392834    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29902891     iterations=     9 aa    -0.122373        -2.17234         2.16266    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24985904     iterations=    21 aa    -0.204097        0.388501        -1.72606    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44088662     iterations=     8 aa    -0.476347        -1.32891       -0.762470    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02597659     iterations=     8 aa     0.916410E-01   -0.538782E-01    0.272694E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24897039     iterations=     7 aa     -2.11426         1.04362        0.378138    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08614356     iterations=     7 aa     0.784180        -1.20805        -2.09492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24985904     iterations=     6 aa    -0.223717       -0.481030         2.65070    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.44088662     iterations=    19 aa    -0.480643        -1.32798       -0.767570    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22931926     iterations=    14 aa    -0.803513       -0.825722        0.871122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08614356     iterations=    13 aa     0.797427        -1.18929        -2.07090    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.58187248     iterations=    20 aa     -1.14508        0.394596        -1.95932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08614356     iterations=    11 aa     0.651499         1.08601         1.42955    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31770895     iterations=    15 aa     0.140951        0.948648        0.921078    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31770895     iterations=    14 aa     0.753514        -2.31207        0.989827    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44088662     iterations=     8 aa     -2.01264       -0.162552        -2.47119    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03718732     iterations=     9 aa    -0.196865         1.83695       -0.657328    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29902891     iterations=    17 aa     -1.04048        -1.45125         1.44853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73498935     iterations=    15 aa     0.367513        -2.60223        0.272035    
guidesymopt> BEST orientation guidesym value     -20.58187248     for aa     -1.145083385        0.3945956227        -1.959317653     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5474081     RMS=    0.7854243509E-02
guidesymcheck> mean and sd:         0.4668608368        0.3268377586 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4521875150        1.4521875150       -3.4598534544
guidesymcheck> mean and sd:         0.4662626127        0.3216798747 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.4513443117        1.5954580434       -3.3126421021
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75503 E=    -120.115271632896     steps=  104 RMS= 0.61005E-02 Markov E=    -121.547408057263     t=     4455.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75504 E=    -121.490924639239     steps=   85 RMS= 0.73476E-02 Markov E=    -121.547408057263     t=     4456.0
guidesymopt> initial guidesym value for identity orientation=    -20.05080616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16805875    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19103610     iterations=    10 aa     0.508628E-01   -0.694969        -1.30040    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16931404     iterations=     7 aa    -0.306598        0.202496       -0.739697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15972105     iterations=    13 aa    -0.795677        0.922342       -0.309404    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.28316796     iterations=     8 aa      1.26369        -1.18587        -2.43330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13971599     iterations=    10 aa      1.35966       -0.791266         1.51792    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02880721     iterations=    11 aa     0.844331        0.919525       -0.695565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16805875     iterations=    16 aa     -1.19763        -2.96559        0.876164E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13570726     iterations=    11 aa     0.931133        -1.73116        -1.20258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97170032     iterations=    16 aa    -0.130446       -0.985255         2.30400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61818063     iterations=    10 aa    -0.844429        -1.62888        0.970544    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.28316796     iterations=    11 aa      1.30585        -1.03706        -2.31519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16729114     iterations=     9 aa    -0.907772        -1.97162        0.219009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19103610     iterations=    11 aa     0.713449       -0.326103E-01     1.49422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14214222     iterations=    10 aa     -1.11695       -0.365935        0.950401E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97170032     iterations=     9 aa    -0.511380        0.860695        -2.33451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25991443     iterations=     7 aa     0.876126       -0.894139        0.778776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17370034     iterations=    10 aa    -0.611539        0.569652       -0.367108E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77975208     iterations=    11 aa     -1.61449         1.47899        -1.17821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63695550     iterations=    14 aa     0.364857        -1.30015        -1.70360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13570726     iterations=     8 aa     0.956516        -1.70903        -1.18088    
guidesymopt> BEST orientation guidesym value     -20.28316796     for aa      1.305850420        -1.037064264        -2.315187062     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4909246     RMS=    0.7347552252E-02
guidesymcheck> mean and sd:         0.5304310093        0.4082946851 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.2820498718        2.2820498718       -3.8393479796
guidesymcheck> mean and sd:         0.5461804669        0.4674086083 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        2.3509118795        2.6027566506       -3.8800663157
      63        2.4303538827        3.4943320105       -3.5385730037
guidesymcheck> suggest replacing atom       63 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75505 E=     -119.9242637291 steps=   68 RMS= 0.75748E-02                               t=     4456.1
guidesymcheck> suggest replacing atom       28 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75506 E=     -119.6657315125 steps=   95 RMS= 0.64942E-02                               t=     4456.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75507 E=    -121.436521459785     steps=  198 RMS= 0.73816E-02 Markov E=    -121.490924639239     t=     4456.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75508 E=    -121.351674197297     steps=   77 RMS= 0.78058E-02 Markov E=    -121.490924639239     t=     4456.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75509 E=    -121.547895464285     steps=   59 RMS= 0.72962E-02 Markov E=    -121.490924639239     t=     4456.3
guidesymopt> initial guidesym value for identity orientation=    -19.96379149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23562380    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16183600     iterations=    10 aa     0.672620        0.718126        -2.58802    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.29392695     iterations=    15 aa      1.12290       -0.684508         1.20415    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31557633     iterations=    11 aa     0.616187       -0.321225        0.662792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17134251     iterations=    12 aa     -1.13202        0.674678        0.682446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25901444     iterations=    11 aa      1.08323       -0.103404         1.96151    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.47023756     iterations=     7 aa      1.00059        -1.90296        -1.21824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23413512     iterations=     9 aa     -1.03764        0.882740        -1.74970    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68613845     iterations=    15 aa      2.08292        0.547752       -0.602536    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11565377     iterations=    17 aa      2.26447        -1.11297         1.70745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36510264     iterations=     7 aa      1.17310       -0.965513         1.29108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47023756     iterations=     6 aa    -0.676289         1.20697        -1.59723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36510264     iterations=     8 aa    -0.642337        -1.30205       -0.917507    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68613845     iterations=    11 aa    -0.471372       -0.957277        0.634057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19111537     iterations=     7 aa     -1.52191        -1.85017        0.204104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26437097     iterations=    12 aa     0.136178         1.07917        -1.51209    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19111537     iterations=     8 aa     -1.17541        -2.11424        0.371496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23413512     iterations=    17 aa    -0.881813         1.18563        -2.11818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26011244     iterations=    17 aa     0.835953        0.471016       -0.815030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25901444     iterations=    12 aa    -0.867414         2.06215       -0.114386E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16183600     iterations=    10 aa     0.533901        -2.40231       -0.357405    
guidesymopt> BEST orientation guidesym value     -20.68613845     for aa      2.082921317        0.5477524520       -0.6025363942     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5478955     RMS=    0.7296227076E-02
guidesymcheck> mean and sd:         0.4483300372        0.3148993457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4700772030        1.4700772030       -3.3065452681
guidesymcheck> mean and sd:         0.4900155913        0.3864750232 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75510 E=    -121.548210263933     steps=   67 RMS= 0.70691E-02 Markov E=    -121.547895464285     t=     4456.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75511 E=    -120.412029929869     steps=  162 RMS= 0.77722E-02 Markov E=    -121.548210263933     t=     4456.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75512 E=    -121.548445567235     steps=   77 RMS= 0.74281E-02 Markov E=    -121.548210263933     t=     4456.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75513 E=    -120.806136181792     steps=  117 RMS= 0.62022E-02 Markov E=    -121.548445567235     t=     4456.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75514 E=    -120.520668066403     steps=  159 RMS= 0.74502E-02 Markov E=    -121.548445567235     t=     4456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75515 E=    -120.667653204405     steps=   93 RMS= 0.77064E-02 Markov E=    -121.548445567235     t=     4456.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75516 E=    -120.355438150343     steps=   99 RMS= 0.76940E-02 Markov E=    -121.548445567235     t=     4456.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75517 E=    -121.462902305816     steps=  149 RMS= 0.65925E-02 Markov E=    -121.548445567235     t=     4456.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75518 E=    -120.961007774253     steps=  112 RMS= 0.57174E-02 Markov E=    -121.548445567235     t=     4457.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75519 E=    -120.121066289036     steps=  124 RMS= 0.71273E-02 Markov E=    -121.548445567235     t=     4457.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75520 E=    -120.438542536151     steps=   85 RMS= 0.61427E-02 Markov E=    -121.548445567235     t=     4457.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75521 E=    -121.136710504128     steps=   60 RMS= 0.59022E-02 Markov E=    -121.548445567235     t=     4457.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75522 E=    -121.319267741030     steps=   56 RMS= 0.74428E-02 Markov E=    -121.548445567235     t=     4457.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75523 E=    -121.547698365279     steps=   62 RMS= 0.76343E-02 Markov E=    -121.548445567235     t=     4457.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75524 E=    -121.320489233032     steps=   66 RMS= 0.76274E-02 Markov E=    -121.547698365279     t=     4457.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75525 E=    -120.380679282096     steps=   69 RMS= 0.47808E-02 Markov E=    -121.547698365279     t=     4457.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75526 E=    -119.401822982537     steps=   85 RMS= 0.65880E-02 Markov E=    -121.547698365279     t=     4457.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75527 E=    -121.088337424188     steps=   92 RMS= 0.54505E-02 Markov E=    -121.547698365279     t=     4457.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75528 E=    -120.929416110831     steps=   86 RMS= 0.77224E-02 Markov E=    -121.547698365279     t=     4457.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75529 E=    -121.142488680446     steps=   64 RMS= 0.53046E-02 Markov E=    -121.547698365279     t=     4457.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75530 E=    -119.685058340886     steps=  135 RMS= 0.70197E-02 Markov E=    -121.547698365279     t=     4457.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75531 E=    -120.826051559863     steps=   79 RMS= 0.66027E-02 Markov E=    -121.547698365279     t=     4457.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75532 E=    -120.868461066289     steps=   58 RMS= 0.56893E-02 Markov E=    -121.547698365279     t=     4457.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75533 E=    -121.287112669153     steps=   65 RMS= 0.56727E-02 Markov E=    -121.547698365279     t=     4457.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75534 E=    -120.766505590915     steps=  169 RMS= 0.72471E-02 Markov E=    -121.547698365279     t=     4457.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75535 E=    -120.168002204220     steps=   80 RMS= 0.74334E-02 Markov E=    -121.547698365279     t=     4457.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75536 E=    -119.903303685866     steps=   78 RMS= 0.78250E-02 Markov E=    -121.547698365279     t=     4457.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75537 E=    -121.360843550779     steps=   75 RMS= 0.78022E-02 Markov E=    -121.547698365279     t=     4457.9
guidesymopt> initial guidesym value for identity orientation=    -20.03496382    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29760381    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43639540     iterations=    13 aa    -0.350835       -0.219836         1.43643    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18640973     iterations=    21 aa      1.80591        -1.12859       -0.630002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31587471     iterations=    10 aa    -0.434212        -1.58561         1.78114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23957847     iterations=    11 aa     -2.31942        -1.57072         1.08629    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95033988     iterations=    15 aa     0.910497        -1.20180       -0.220296    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21942862     iterations=    11 aa     0.959078         1.83859        -1.10977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33427800     iterations=    14 aa     0.537157       -0.775566       -0.374351    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33427800     iterations=    10 aa     0.783402       -0.522856        0.322491    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29760381     iterations=     8 aa     -1.09173        0.784074         2.53102    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39391642     iterations=     7 aa    -0.165022         2.09606        -2.18662    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22013467     iterations=    14 aa     0.524014         2.20922         1.68597    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65073951     iterations=     7 aa    -0.332997        -1.08736        0.839471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23951770     iterations=     8 aa     0.345868        0.689620        0.821495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39391642     iterations=    10 aa      1.60924       -0.127579       -0.127954    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41894984     iterations=    13 aa     -1.89423       -0.912541       -0.989030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39391642     iterations=     8 aa    -0.862701         1.57740        -1.64836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23951770     iterations=    10 aa     0.808518       -0.112090E-01    -1.30726    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.65073951     iterations=    15 aa      2.21594       -0.130516        -1.03348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78888034     iterations=    17 aa     0.661281       -0.909539E-01   -0.256296    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39391642     iterations=    11 aa      1.52607        0.611908        0.581390    
guidesymopt> BEST orientation guidesym value     -20.65073951     for aa      2.215937164       -0.1305156389        -1.033478415     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3608436     RMS=    0.7802195432E-02
guidesymcheck> mean and sd:         0.5120923363        0.4527597795 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.9361452197        1.9361452197       -3.3814291044
       8        2.4242949079        2.4242949079       -3.6297325205
guidesymcheck> suggest replacing atom        8 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75538 E=     -119.9181916630 steps=   73 RMS= 0.77910E-02                               t=     4458.0
guidesymcheck> suggest replacing atom       63 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75539 E=     -120.2181077610 steps=   57 RMS= 0.61280E-02                               t=     4458.0
guidesymcheck> mean and sd:         0.4824874890        0.3744920043 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75540 E=    -119.203959178214     steps=  142 RMS= 0.73719E-02 Markov E=    -121.360843550779     t=     4458.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75541 E=    -120.517108997063     steps=   66 RMS= 0.79088E-02 Markov E=    -121.360843550779     t=     4458.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75542 E=    -121.341105902686     steps=   75 RMS= 0.75060E-02 Markov E=    -121.360843550779     t=     4458.2
guidesymopt> initial guidesym value for identity orientation=    -20.03074309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47454963    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69777888     iterations=    16 aa    -0.795389       -0.722026       -0.980841E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18896592     iterations=     8 aa      2.37752         1.20140       -0.300027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30948560     iterations=    18 aa    -0.536107        -1.05216        -2.30197    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69777888     iterations=     8 aa     -1.22824        0.693902        -2.28741    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.69777888     iterations=     8 aa     -1.04462         2.20014         1.36261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47140372     iterations=     9 aa    -0.309731        -2.39775        -2.30558    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21861678     iterations=    15 aa     -2.38896         1.22208       -0.952967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30948560     iterations=     8 aa     -2.31233        0.287056        0.695544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47454963     iterations=    10 aa    -0.669710         1.14764         1.49751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20688367     iterations=    15 aa    -0.979861        0.190553        0.639835    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09732705     iterations=     7 aa      1.37132        -2.34499        -1.18600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90404485     iterations=     9 aa     -1.40525         2.24628        -1.65226    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69777888     iterations=     8 aa     -1.22880        0.688443        -2.28162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14569900     iterations=    11 aa     -2.24546        0.985775E-01     1.84136    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.69777888     iterations=    11 aa    -0.188198         2.23699         1.01541    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39192654     iterations=    10 aa     -1.05344         1.25451        -1.73649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13684939     iterations=     8 aa      1.53563        -1.93236       -0.774987E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39192654     iterations=    10 aa      1.75834       -0.358140       -0.579959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30948560     iterations=    12 aa     0.584916       -0.697372       -0.171366    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47454963     iterations=    11 aa      1.60670        -1.59894         1.37637    
guidesymopt> BEST orientation guidesym value     -20.69777888     for aa     -1.044617853         2.200141551         1.362610907     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3411059     RMS=    0.7505990400E-02
guidesymcheck> mean and sd:         0.4779620542        0.4014202919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.4070539746        2.4070539746       -3.6296354215
guidesymcheck> mean and sd:         0.4565691794        0.3373780776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5912619184        2.4048176881       -3.8729947104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75543 E=    -121.150437579684     steps=   58 RMS= 0.66732E-02 Markov E=    -121.341105902686     t=     4458.2
guidesymopt> initial guidesym value for identity orientation=    -19.91985283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72447604    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83509130     iterations=    10 aa      2.75531        -1.02289        0.654301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11593059     iterations=    10 aa     -1.79442         2.31995        0.724831    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22421662     iterations=    19 aa     0.816642       -0.463417        0.487697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.84599506     iterations=     5 aa    -0.899064E-01    -2.40961         1.53851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35402755     iterations=     8 aa    -0.374202        0.290984E-01    0.668149E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13530922     iterations=    17 aa     0.320963        -2.42020        -1.56674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35402755     iterations=    14 aa    -0.300620        0.262390        -1.19739    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00667612     iterations=    11 aa      1.22189         1.76783        -1.96620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22421662     iterations=     6 aa    -0.242170E-01    -1.03239        -1.50001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83509130     iterations=    12 aa    -0.244657        -2.67370       -0.175084E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72447604     iterations=    13 aa     -1.20181        0.536466        -2.11323    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75817980     iterations=     9 aa    -0.635253        0.899365        0.377017    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72447604     iterations=    19 aa      2.24843       -0.107670       -0.952048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16454266     iterations=    12 aa    -0.986777        0.313637         1.01764    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11473070     iterations=     7 aa    -0.444253        0.510457       -0.736484E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35402755     iterations=    23 aa     -3.48326       -0.385460       -0.146259    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72447604     iterations=    13 aa    -0.537894       -0.914140        0.483684    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72447604     iterations=    14 aa      2.04325        0.645117       -0.557140    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14662557     iterations=     7 aa     -1.76706         2.39242        -1.15634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00667612     iterations=     7 aa     -1.36205        -1.57184        -2.23706    
guidesymopt> BEST orientation guidesym value     -20.72447604     for aa    -0.5378942890       -0.9141403792        0.4836840844     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1504376     RMS=    0.6673158361E-02
guidesymcheck> mean and sd:         0.4794653063        0.3816944376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.8708906821        1.8708906821       -3.8789243340
guidesymcheck> mean and sd:         0.4864532246        0.4078258119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.4894958336        3.3659530017       -3.6108204546
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75544 E=    -120.979209511798     steps=   76 RMS= 0.64372E-02 Markov E=    -121.150437579684     t=     4458.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75545 E=    -121.055056550434     steps=   86 RMS= 0.60780E-02 Markov E=    -121.150437579684     t=     4458.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75546 E=    -120.082787966751     steps=   73 RMS= 0.70784E-02 Markov E=    -121.150437579684     t=     4458.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75547 E=    -121.162490135492     steps=   92 RMS= 0.78924E-02 Markov E=    -121.150437579684     t=     4458.5
guidesymopt> initial guidesym value for identity orientation=    -20.09894168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75084832    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75084832     iterations=    13 aa     -1.58507         2.07791         1.50102    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98253786     iterations=     7 aa     0.479860         1.30482        0.419040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15348998     iterations=    15 aa     -2.19485        -2.09908        0.946431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34979305     iterations=     9 aa     0.268734         2.42590       -0.990106    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35035544     iterations=     8 aa     -2.40024         1.16412       -0.938380    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35721235     iterations=    17 aa     -1.08135        -1.37039         2.13464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07791218     iterations=    13 aa     -1.54530       -0.197800       -0.587437    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35806479     iterations=    18 aa      2.11840        -1.84759       -0.277232    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88552737     iterations=     9 aa      1.01599        0.391855E-01    0.702767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34508385     iterations=    14 aa      2.28947       -0.205611        0.843697    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35035544     iterations=    23 aa     -1.16550        -2.13358        0.365756    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34979305     iterations=    11 aa     0.728827       -0.555610        0.117181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34979305     iterations=     8 aa     -1.32028         1.80584       -0.246077    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34810973     iterations=     7 aa     0.997525         2.22962         1.28447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40386199     iterations=     7 aa      1.58491       -0.176345E-01   -0.497878E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34979305     iterations=     7 aa     0.723528       -0.562239        0.999768E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24159564     iterations=     7 aa      1.29183         1.43650        -1.26269    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38083167     iterations=    11 aa    -0.684509       -0.620072        0.508063    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75084832     iterations=    11 aa    -0.472100         2.28065         1.13157    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35806479     iterations=     7 aa    -0.369936       -0.108287        0.891951    
guidesymopt> BEST orientation guidesym value     -20.75084832     for aa     -1.123581913       -0.1087713257        -1.230141639     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1624901     RMS=    0.7892355253E-02
guidesymcheck> mean and sd:         0.4814566906        0.3650227731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7595397287        1.7595397287       -3.8847544340
guidesymcheck> mean and sd:         0.4912226286        0.3911677789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.4262105701        3.1046909954       -3.5938314116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75548 E=    -120.280848836400     steps=   82 RMS= 0.76461E-02 Markov E=    -121.162490135492     t=     4458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75549 E=    -120.784712984014     steps=   62 RMS= 0.70051E-02 Markov E=    -121.162490135492     t=     4458.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75550 E=    -120.457681772408     steps=  174 RMS= 0.56541E-02 Markov E=    -121.162490135492     t=     4458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75551 E=    -120.238854572354     steps=   86 RMS= 0.66995E-02 Markov E=    -121.162490135492     t=     4458.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75552 E=    -121.319074718867     steps=   61 RMS= 0.69861E-02 Markov E=    -121.162490135492     t=     4458.8
guidesymopt> initial guidesym value for identity orientation=    -19.92141319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67655909    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67655909     iterations=     9 aa      1.82607         1.04803       -0.314862    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21405841     iterations=    13 aa     -2.35117        -1.15784         1.18467    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67655909     iterations=    11 aa     0.382272         2.14337        0.726601    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26067675     iterations=    12 aa     -1.18785       -0.246189         1.90789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17857699     iterations=     8 aa    -0.609857        -1.24022        -1.39918    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34707224     iterations=    17 aa     -1.22347         1.15032        -1.18959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34923622     iterations=     9 aa      2.74349        0.391034        0.131976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84988140     iterations=    10 aa     0.752777         2.50896        -1.85540    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21405841     iterations=    18 aa     -2.27481        0.503904        0.608350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84988140     iterations=     9 aa      1.13465       -0.501229       -0.319174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07333849     iterations=    11 aa    -0.444352        -3.16673       -0.235408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89308957     iterations=    14 aa     -1.47976         1.75722        -1.33239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98085543     iterations=    12 aa     0.424768        -1.69341         1.56473    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19552430     iterations=    14 aa    -0.225701         1.04575        -1.46215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34923622     iterations=     8 aa      2.64821        0.871732        0.221690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14739985     iterations=    10 aa     0.636062         1.69082       -0.756190    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30059768     iterations=     6 aa     0.780802        0.938010       -0.617417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21405841     iterations=     9 aa     -2.42874       -0.291558        0.924228    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84988140     iterations=    10 aa    -0.652507        -2.45082         1.79887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14739985     iterations=     4 aa     0.645505        -1.26142        0.516457    
guidesymopt> BEST orientation guidesym value     -20.67655909     for aa     0.3822724375         2.143368860        0.7266012448     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3190747     RMS=    0.6986116182E-02
guidesymcheck> mean and sd:         0.4887992202        0.3938824146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.4036542021        2.4036542021       -3.5956024310
guidesymcheck> mean and sd:         0.4802557213        0.3722421343 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.6258694427        2.5430970886       -3.6001722192
      10        1.8687845527        2.7899643124       -3.8787896333
guidesymcheck> suggest replacing atom       10 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75553 E=     -121.1623103444 steps=  136 RMS= 0.60690E-02                               t=     4458.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75554 E=     -120.5926431806 steps=   66 RMS= 0.61831E-02                               t=     4458.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75555 E=    -121.046197076871     steps=   69 RMS= 0.76555E-02 Markov E=    -121.319074718867     t=     4459.0
guidesymopt> initial guidesym value for identity orientation=    -20.11475472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16134309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52773675     iterations=     8 aa      1.48018         1.43393         1.05874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23975512     iterations=    17 aa    -0.743514        -1.27765        -1.17506    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63719393     iterations=     8 aa    -0.389089        0.881935       -0.556111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94992594     iterations=     6 aa    -0.552964         2.83073       -0.945552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28582485     iterations=    10 aa    -0.130482        -2.14971        -1.36500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52773675     iterations=    17 aa     0.293521E-01     2.58521         1.83802    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21716153     iterations=     7 aa     -1.08729        -3.05945       -0.312198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43544473     iterations=    14 aa    -0.505630        -1.15598        -2.24246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94992594     iterations=     9 aa     -1.99806        -1.64084        0.529790    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21502936     iterations=     7 aa    -0.272775         1.30698       -0.807277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35921812     iterations=    12 aa     -1.19407        -1.54200        0.218865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33947240     iterations=     9 aa     -2.10069         1.95734         1.20657    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63719393     iterations=    18 aa     -1.04241        0.818644E-01     1.42293    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43544473     iterations=    12 aa     0.965866       -0.295613        0.804452    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43544473     iterations=    21 aa    -0.357578         2.23854       -0.757196    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21716153     iterations=    10 aa    -0.670797E-01   -0.271822         2.20611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43544473     iterations=    13 aa     -2.24396        0.221502        0.715879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23975512     iterations=    10 aa      1.96114        0.370806         2.43390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19984881     iterations=    21 aa    -0.162584        0.970270         1.50112    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43544473     iterations=    13 aa      1.10082        0.190364         1.64954    
guidesymopt> BEST orientation guidesym value     -20.63719393     for aa     -1.042411273        0.8186443690E-01     1.422930996     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0461971     RMS=    0.7655530147E-02
guidesymcheck> mean and sd:         0.4537746521        0.3155722729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8819064281        1.8819064281       -3.8216337163
guidesymcheck> mean and sd:         0.4915014038        0.3862080318 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        2.0563295951        2.0677568509       -3.7664329737
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75556 E=    -120.941135407674     steps=   69 RMS= 0.52090E-02 Markov E=    -121.046197076871     t=     4459.0
guidesymopt> initial guidesym value for identity orientation=    -20.11643311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68509867    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68509867     iterations=    22 aa     0.134360         1.00062         1.42099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65465116     iterations=    13 aa     -1.23460        0.253765        -1.74161    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08298392     iterations=     8 aa     0.287718        0.320679        -1.20695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19830153     iterations=    15 aa    -0.187855         1.97382       -0.490319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10098418     iterations=     8 aa    -0.988454        0.814394         1.26281    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17058892     iterations=     6 aa     -1.73893         2.46716        0.194719E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08298392     iterations=    13 aa      3.02431       -0.481064        0.627797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17058892     iterations=     8 aa    -0.201124         3.02201       -0.805080E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20584416     iterations=    10 aa      1.26825        -1.32144         1.09602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58458549     iterations=    13 aa     -1.63017        0.908370E-01   -0.671649E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65465116     iterations=    12 aa     0.512374         2.06537        0.667574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24856467     iterations=    15 aa     0.128260        -1.34559       -0.620458E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49114706     iterations=    10 aa     0.452673         2.39197         1.78939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17058892     iterations=    11 aa    -0.359572E-01   -0.132313        -1.54793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49114706     iterations=     6 aa    -0.690172        -1.43053         2.00910    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47025546     iterations=    19 aa     -2.51113        0.701435       -0.581452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08298392     iterations=     9 aa     -1.13439        -2.50588       -0.170062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65465116     iterations=    13 aa      2.15656        -1.20573        -1.42843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06335032     iterations=     6 aa      1.65309         1.39422         1.52633    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52415233     iterations=    24 aa     -1.56419         1.47529       -0.144141E-01
guidesymopt> BEST orientation guidesym value     -20.68509867     for aa     0.1343596923         1.000622392         1.420986369     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9411354     RMS=    0.5208971357E-02
guidesymcheck> mean and sd:         0.4974768605        0.3124399875 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5350964170        0.3671425618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75557 E=    -120.452168025768     steps=  141 RMS= 0.55563E-02 Markov E=    -120.941135407674     t=     4459.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75558 E=    -121.032054631948     steps=  102 RMS= 0.77353E-02 Markov E=    -120.941135407674     t=     4459.2
guidesymopt> initial guidesym value for identity orientation=    -20.22674444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81474147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35792160     iterations=     7 aa      1.47641       -0.162152         1.72652    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11450099     iterations=    10 aa      1.24980         1.71361       -0.474174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35792160     iterations=     7 aa     -2.26678       -0.343810         1.61641    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69334547     iterations=    17 aa     0.424741       -0.902299       -0.658317    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16708439     iterations=    20 aa     -1.91515        -2.01422        -2.19429    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57082580     iterations=    14 aa      2.30638       -0.192448       -0.929688    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70793906     iterations=    11 aa      1.16810        -1.99721       -0.108681    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40744529     iterations=    14 aa      1.61895        0.211306         1.52315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69334547     iterations=    24 aa    -0.543375        -1.13396        -2.24070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11450099     iterations=     9 aa      1.20855       -0.675349         2.28537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54551446     iterations=     8 aa     0.273404         2.03640         2.15144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69334547     iterations=    15 aa     -2.22869        -1.27063         1.31086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16708439     iterations=    12 aa    -0.853823         1.15327       -0.811757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51554622     iterations=    25 aa      2.39021         1.45148        0.929279    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25714137     iterations=    21 aa     0.226876       -0.282495        0.605451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32729364     iterations=     8 aa    -0.682449         1.32951        -1.58444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69334547     iterations=    18 aa     -2.31546       -0.832942         1.17632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19871664     iterations=    14 aa      1.08292         1.21854        -1.13690    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69334547     iterations=    12 aa      1.01022       -0.200053         1.05600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44004138     iterations=    11 aa     -1.33079        -2.86696         1.02762    
guidesymopt> BEST orientation guidesym value     -20.81474147     for aa    -0.5731905698         1.006303718         2.490034236     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0320546     RMS=    0.7735261367E-02
guidesymcheck> mean and sd:         0.4972414220        0.3320268835 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5167542316        0.3950264279 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.4032692421        3.7034625458       -3.4017378241
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75559 E=    -121.388808340563     steps=   72 RMS= 0.67635E-02 Markov E=    -121.032054631948     t=     4459.3
guidesymopt> initial guidesym value for identity orientation=    -20.30389889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84541557    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05680183     iterations=     8 aa     -1.63337       -0.644077         2.23472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70661332     iterations=    13 aa     0.796338       -0.617072        0.232504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29094350     iterations=    13 aa    -0.833310E-02    -1.36110         2.09222    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84541557     iterations=    13 aa     0.306038        0.974147        -1.87174    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86906011     iterations=    15 aa     -2.31263        0.418748       -0.770987    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61128718     iterations=     9 aa     0.814870        -2.39016       -0.367904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12599950     iterations=     9 aa     -1.84024         1.07255        -1.87938    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53399976     iterations=    12 aa     0.538687        -1.34728       -0.657881    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86906011     iterations=     9 aa     0.896493       -0.783330        -2.31656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12599950     iterations=     6 aa     -1.87253        0.294538        -1.41909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54233030     iterations=    14 aa    -0.316800         1.36957         1.99799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25795701     iterations=     8 aa      1.57572         1.13620       -0.630741    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48119308     iterations=    12 aa     0.753784         1.91813        0.496845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03462243     iterations=     8 aa    -0.287998        0.225058        -1.69467    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86906011     iterations=    11 aa     0.644702        0.658140        0.451671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39852577     iterations=    10 aa     0.749426       -0.420096        0.834629E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84541557     iterations=     7 aa     0.834233        0.906106        -2.64778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57823351     iterations=    10 aa     0.336393         2.26397        0.619464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51942533     iterations=     9 aa    -0.895014        -1.81246         1.75270    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84541557     iterations=    14 aa      2.19037       -0.807836        0.528800    
guidesymopt> BEST orientation guidesym value     -20.86906011     for aa     -2.312631482        0.4187483836       -0.7709869568     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3888083     RMS=    0.6763479564E-02
guidesymcheck> mean and sd:         0.5032239660        0.3661765847 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.6390741472        1.6390741472       -3.3697342458
guidesymcheck> mean and sd:         0.4834223738        0.3510440820 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75560 E=    -120.036482466654     steps=  104 RMS= 0.77361E-02 Markov E=    -121.388808340563     t=     4459.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75561 E=    -120.012045933654     steps=   97 RMS= 0.75356E-02 Markov E=    -121.388808340563     t=     4459.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75562 E=    -119.859641767031     steps=  143 RMS= 0.73413E-02 Markov E=    -121.388808340563     t=     4459.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75563 E=    -121.389021413213     steps=   63 RMS= 0.66804E-02 Markov E=    -121.388808340563     t=     4459.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75564 E=    -121.388279629371     steps=   57 RMS= 0.71226E-02 Markov E=    -121.389021413213     t=     4459.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75565 E=    -121.389292133348     steps=   69 RMS= 0.49879E-02 Markov E=    -121.388279629371     t=     4459.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75566 E=    -120.574973735061     steps=   58 RMS= 0.70983E-02 Markov E=    -121.389292133348     t=     4459.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75567 E=    -120.072402187434     steps=   83 RMS= 0.68905E-02 Markov E=    -121.389292133348     t=     4459.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75568 E=    -120.793530854911     steps=   66 RMS= 0.65989E-02 Markov E=    -121.389292133348     t=     4459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75569 E=    -121.378627949899     steps=   91 RMS= 0.58823E-02 Markov E=    -121.389292133348     t=     4459.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75570 E=    -120.721501209147     steps=   89 RMS= 0.56211E-02 Markov E=    -121.389292133348     t=     4459.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75571 E=    -119.647626404625     steps=   91 RMS= 0.73932E-02 Markov E=    -121.389292133348     t=     4459.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75572 E=    -120.539884418176     steps=   93 RMS= 0.74635E-02 Markov E=    -121.389292133348     t=     4460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75573 E=    -121.388642889952     steps=   65 RMS= 0.78804E-02 Markov E=    -121.389292133348     t=     4460.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75574 E=    -121.059201117717     steps=   76 RMS= 0.63985E-02 Markov E=    -121.388642889952     t=     4460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75575 E=    -121.388430406883     steps=   85 RMS= 0.78328E-02 Markov E=    -121.388642889952     t=     4460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75576 E=    -120.833419221239     steps=   53 RMS= 0.79451E-02 Markov E=    -121.388430406883     t=     4460.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75577 E=    -121.389324907345     steps=   85 RMS= 0.53886E-02 Markov E=    -121.388430406883     t=     4460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75578 E=    -120.011971783487     steps=   68 RMS= 0.65205E-02 Markov E=    -121.389324907345     t=     4460.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75579 E=    -119.906769679874     steps=   88 RMS= 0.75208E-02 Markov E=    -121.389324907345     t=     4460.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75580 E=    -118.920622713807     steps=  117 RMS= 0.78829E-02 Markov E=    -121.389324907345     t=     4460.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75581 E=    -120.513587889779     steps=   90 RMS= 0.76097E-02 Markov E=    -121.389324907345     t=     4460.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75582 E=    -121.385408894599     steps=   70 RMS= 0.67542E-02 Markov E=    -121.389324907345     t=     4460.5
guidesymopt> initial guidesym value for identity orientation=    -20.32483286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86797341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27606357     iterations=    14 aa     -1.41589       -0.911759        0.578600    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87127462     iterations=    15 aa    -0.386766         1.15989         2.41104    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87127462     iterations=    12 aa     0.802302        0.440074       -0.120529    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04708761     iterations=     9 aa     0.116637       -0.557607         2.54475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68321263     iterations=     9 aa     0.944165         2.29238        -1.24674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49534266     iterations=     8 aa      1.61008        0.382298         1.64540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27992777     iterations=    10 aa    -0.354872         1.84689       -0.324829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49534266     iterations=    11 aa     0.414754E-01    -1.54018        -1.22279    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10671076     iterations=     8 aa    -0.762630        0.236751       -0.703348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68321263     iterations=     6 aa    -0.307766        -1.14822        -1.89623    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30048684     iterations=     9 aa      1.46546        -1.26130         1.79351    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30085879     iterations=    11 aa      1.77475       -0.869193E-02    0.249946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27606357     iterations=    11 aa     -1.66167        0.515403E-01   -0.336638    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44908129     iterations=     8 aa      1.47826        0.345350        0.550927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22671239     iterations=     9 aa     0.113809        0.403916       -0.437107    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.87127462     iterations=     7 aa     -2.15369         1.29211        -1.10513    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86797341     iterations=     7 aa    -0.638687        0.579716        0.242151    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86797341     iterations=    14 aa     0.281145        0.968110        -1.83368    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28286924     iterations=    13 aa     0.823303        -1.79833        0.920549    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19292195     iterations=    13 aa     0.583037         2.28484       -0.538864    
guidesymopt> BEST orientation guidesym value     -20.87127462     for aa     -2.153693503         1.292109558        -1.105131807     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3854089     RMS=    0.6754177491E-02
guidesymcheck> mean and sd:         0.5013465177        0.3630265326 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4878190233        0.3572342640 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75583 E=    -121.467069328435     steps=   63 RMS= 0.68320E-02 Markov E=    -121.385408894599     t=     4460.5
guidesymopt> initial guidesym value for identity orientation=    -20.05398572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16095503    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95329070     iterations=     9 aa     -1.56617       -0.364973         2.01976    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57152456     iterations=     6 aa      1.01058         2.31248        -1.16825    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44381587     iterations=    13 aa     -2.35143         1.14974        -1.15426    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34194167     iterations=    11 aa     -1.05537        0.392306        -1.69805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22244500     iterations=    14 aa     -1.22935        0.943234         2.00185    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40465095     iterations=    11 aa      2.44706       -0.204530        0.812889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16095503     iterations=     7 aa    -0.120911       -0.320743        -1.37075    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.57152456     iterations=    26 aa     -1.01723         1.97748       -0.303911    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04324715     iterations=    10 aa      1.29381         1.64792         1.45153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39152832     iterations=    12 aa    -0.949404E-01    0.818512         1.96214    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20333031     iterations=     9 aa      2.59837        0.809800        -1.30375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35608322     iterations=    27 aa     -1.04147        0.598175        -1.61921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04324715     iterations=    16 aa     -1.31959        0.186216        0.562762E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97664147     iterations=     9 aa     -1.42423        -1.63053         2.26687    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31303728     iterations=    12 aa     -1.21657         1.35801        -1.28226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94639135     iterations=     9 aa      2.56298        0.412307E-01    -1.26530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39152832     iterations=    12 aa     -1.59542        -1.87190        0.182374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16379915     iterations=    10 aa     0.926080       -0.898481        0.625752    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28200627     iterations=     8 aa      2.52483       -0.559506        0.360359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31303728     iterations=    12 aa     -1.64649       -0.997862E-01    0.554905E-01
guidesymopt> BEST orientation guidesym value     -20.57152456     for aa     -1.017226010         1.977478339       -0.3039106243     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4670693     RMS=    0.6832028451E-02
guidesymcheck> mean and sd:         0.4598338000        0.2901061037 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3413381406        1.3413381406       -3.7564376927
guidesymcheck> mean and sd:         0.4613265541        0.2801537454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.3372761322        1.4658058505       -2.9294208904
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75584 E=    -121.468176117717     steps=   83 RMS= 0.71380E-02 Markov E=    -121.467069328435     t=     4460.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75585 E=    -120.502409590660     steps=   77 RMS= 0.65649E-02 Markov E=    -121.468176117717     t=     4460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75586 E=    -121.468105252799     steps=   61 RMS= 0.68394E-02 Markov E=    -121.468176117717     t=     4460.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75587 E=    -120.485147236271     steps=  128 RMS= 0.72955E-02 Markov E=    -121.468105252799     t=     4460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75588 E=    -120.527091931166     steps=   81 RMS= 0.75033E-02 Markov E=    -121.468105252799     t=     4460.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75589 E=    -121.468647523041     steps=   96 RMS= 0.71000E-02 Markov E=    -121.468105252799     t=     4460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75590 E=    -121.468357680892     steps=   54 RMS= 0.67679E-02 Markov E=    -121.468647523041     t=     4460.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75591 E=    -121.319125169681     steps=  103 RMS= 0.61234E-02 Markov E=    -121.468357680892     t=     4461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75592 E=    -121.469039463585     steps=   85 RMS= 0.60353E-02 Markov E=    -121.468357680892     t=     4461.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75593 E=    -120.310791536363     steps=   83 RMS= 0.71170E-02 Markov E=    -121.469039463585     t=     4461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75594 E=    -121.469321736188     steps=   68 RMS= 0.48771E-02 Markov E=    -121.469039463585     t=     4461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75595 E=    -121.082044400461     steps=   54 RMS= 0.63951E-02 Markov E=    -121.469321736188     t=     4461.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75596 E=    -121.469350550566     steps=   73 RMS= 0.42496E-02 Markov E=    -121.469321736188     t=     4461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75597 E=    -120.512706791652     steps=   98 RMS= 0.40775E-02 Markov E=    -121.469350550566     t=     4461.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75598 E=    -120.110640468121     steps=   91 RMS= 0.72259E-02 Markov E=    -121.469350550566     t=     4461.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75599 E=    -119.930845563414     steps=   90 RMS= 0.67455E-02 Markov E=    -121.469350550566     t=     4461.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75600 E=    -121.467952510217     steps=   92 RMS= 0.74778E-02 Markov E=    -121.469350550566     t=     4461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75601 E=    -120.551790807310     steps=   81 RMS= 0.79332E-02 Markov E=    -121.467952510217     t=     4461.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75602 E=    -119.551270546169     steps=  164 RMS= 0.60283E-02 Markov E=    -121.467952510217     t=     4461.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75603 E=    -121.632508343741     steps=   67 RMS= 0.52641E-02 Markov E=    -121.467952510217     t=     4461.6
guidesymopt> initial guidesym value for identity orientation=    -20.14860960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16662280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23336754     iterations=     7 aa     0.930242E-01    -2.29311         2.05494    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16662280     iterations=     6 aa    -0.313496E-01    0.168063E-01    -2.51579    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07334991     iterations=     6 aa    -0.842531        -1.80508        0.411497    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69177286     iterations=    10 aa      1.06377        0.569248         2.33526    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06565704     iterations=    16 aa     0.786469        -1.16336        0.563500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23218232     iterations=    11 aa     0.289393        -2.33329       -0.521337    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22524126     iterations=     8 aa     0.971361        -2.58597         1.38751    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69177286     iterations=    13 aa     -1.48911         1.64912       -0.484224E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10483691     iterations=     8 aa    -0.873587       -0.600460        -1.99798    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32523648     iterations=     8 aa     -2.45383       -0.346491       -0.742702    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22524126     iterations=     9 aa     0.805951        -2.59618         1.35863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06565704     iterations=     6 aa      1.06190         1.60855        -1.18605    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13501472     iterations=     6 aa     -1.62026       -0.424918        -1.45931    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45424406     iterations=    12 aa      2.22809        0.442664       -0.746185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06565704     iterations=     8 aa      1.39576         1.45180        -1.42008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16662280     iterations=    12 aa      3.10445       -0.351217       -0.323550E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16662280     iterations=     9 aa    -0.299574E-01    0.274902E-01    -3.01647    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.69177286     iterations=    12 aa     0.747444       -0.543184        0.304280    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07330991     iterations=     8 aa      2.01434        0.571052         1.17915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26666824     iterations=    19 aa     0.408069        -2.45802        0.978482    
guidesymopt> BEST orientation guidesym value     -20.69177286     for aa     0.7474439774       -0.5431841953        0.3042799036     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6325083     RMS=    0.5264120419E-02
guidesymcheck> mean and sd:         0.4477128420        0.3086793625 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4531105217        1.4531105217       -3.3093920163
guidesymcheck> mean and sd:         0.4534315024        0.3206989122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4757814722        2.0893256109       -3.8548451868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75604 E=    -121.557066207663     steps=   56 RMS= 0.77401E-02 Markov E=    -121.632508343741     t=     4461.6
guidesymopt> initial guidesym value for identity orientation=    -20.13454951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43279982    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02396474     iterations=    16 aa      1.48190        -1.26705        -2.25794    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25033515     iterations=    12 aa     -1.87371        -1.24688       -0.526038    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43279982     iterations=    19 aa      2.29458        0.185613       -0.869802    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00233982     iterations=    11 aa     0.754459         1.14953        -1.65845    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25033515     iterations=    21 aa      1.23359       -0.460978        -2.55638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15946983     iterations=    10 aa     -1.33799        -1.65896         1.46879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15984579     iterations=     8 aa     -3.07694        0.607453        0.591931E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12493193     iterations=    12 aa     -1.54125        -1.12476        0.800333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06519139     iterations=     7 aa     -1.46238         1.38124         1.74089    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79551278     iterations=     9 aa     0.747369       -0.504545        0.293654    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17605120     iterations=    18 aa     0.658005         1.64907         1.28079    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15984579     iterations=    14 aa     0.524692E-01   -0.129222E-01     2.79986    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.79551278     iterations=    13 aa     -2.23423        -1.42642         1.23745    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27862126     iterations=    11 aa      2.11373         1.82369         1.35513    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15946983     iterations=    14 aa     -1.26095         1.45436       -0.887791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07116677     iterations=     9 aa     0.317550         2.27679       -0.275174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00233982     iterations=     9 aa    -0.575131         1.04908        0.213405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00233982     iterations=     9 aa     -1.30938        -1.76853        -1.27206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25033515     iterations=    10 aa    -0.325343        0.997779         1.50934    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25033515     iterations=     8 aa    -0.208595        0.999830         1.31094    
guidesymopt> BEST orientation guidesym value     -20.79551278     for aa     0.7473689411       -0.5045454302        0.2936544765     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5570662     RMS=    0.7740083277E-02
guidesymcheck> mean and sd:         0.4375462039        0.3234557764 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4632530128        0.3610281378 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5808951814        2.1760392841       -3.7911180602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75605 E=    -120.303444587253     steps=  119 RMS= 0.74406E-02 Markov E=    -121.557066207663     t=     4461.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75606 E=    -121.561414080726     steps=   58 RMS= 0.76074E-02 Markov E=    -121.557066207663     t=     4461.8
guidesymopt> initial guidesym value for identity orientation=    -20.09476969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41956443    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94839943     iterations=     9 aa     -1.90382        -1.47662        -1.77630    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11405638     iterations=    17 aa     0.624643E-02    0.711166         1.97971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00659695     iterations=     7 aa    -0.345047        -1.14446         2.34947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85650525     iterations=    15 aa     -2.00898        0.255035         2.10313    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12634857     iterations=    22 aa     0.767040         1.50469         2.16430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04645158     iterations=     6 aa     -1.84323        0.133720        0.962491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88679315     iterations=     8 aa    -0.283796        0.511695         1.02099    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94839943     iterations=     7 aa      1.26931         1.14089        -2.25260    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96486216     iterations=    12 aa      2.55405        0.628702        0.604165    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41956443     iterations=    17 aa    -0.158258         2.27769        0.836750    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79078262     iterations=     8 aa     0.960074        0.878110         2.69697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05396170     iterations=     8 aa     -1.78056       -0.992003E-01    -1.76391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10631833     iterations=     9 aa      1.89946       -0.478832       -0.290852    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79078262     iterations=     9 aa     0.747139       -0.501525        0.292826    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79078262     iterations=    13 aa     0.355778       -0.851196       -0.793941    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32837008     iterations=    11 aa     0.371841E-01    -1.12598         1.82540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25772294     iterations=    22 aa      1.91594        -1.18190        0.283202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16796011     iterations=     8 aa    -0.201911        -2.04778        0.851257    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41956443     iterations=    14 aa     -1.25820         2.16312         1.25911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96581205     iterations=     6 aa      1.34270       -0.524583         1.40051    
guidesymopt> BEST orientation guidesym value     -20.79078262     for aa     0.9600743848        0.8781097332         2.696974948     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5614141     RMS=    0.7607400736E-02
guidesymcheck> mean and sd:         0.4409403022        0.3289600477 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4686097492        0.3751345817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.6749923009        2.3058500712       -3.7918486831
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75607 E=    -120.253859497526     steps=  146 RMS= 0.75502E-02 Markov E=    -121.561414080726     t=     4461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75608 E=    -120.124044152621     steps=   71 RMS= 0.42210E-02 Markov E=    -121.561414080726     t=     4461.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75609 E=    -121.305550870141     steps=   68 RMS= 0.52337E-02 Markov E=    -121.561414080726     t=     4462.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75610 E=    -121.521066757619     steps=   80 RMS= 0.73867E-02 Markov E=    -121.561414080726     t=     4462.0
guidesymopt> initial guidesym value for identity orientation=    -20.23053904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23959417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09254176     iterations=     8 aa     0.643027       -0.120929        -1.40577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20600117     iterations=    11 aa      1.31852       -0.218160E-01    -1.46458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19756714     iterations=    11 aa      1.38947       -0.557751       -0.311194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03197442     iterations=     9 aa     -1.26188       -0.892531       -0.933004    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.35011587     iterations=    11 aa     0.215075         1.04546        -1.77101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19756714     iterations=    12 aa      1.14783         1.30187         1.62104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98668361     iterations=    10 aa    -0.627454        -1.66701        0.730040    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23959417     iterations=    16 aa     0.127409E-01   -0.330596E-01     3.05543    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02660902     iterations=    12 aa     -1.20924         2.06035        0.241604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21577275     iterations=    11 aa     0.205507E-01     2.25782        0.716957    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06041272     iterations=    10 aa    -0.365985       -0.293788         1.51818    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38817797     iterations=     6 aa      2.18128        0.383047       -0.311241    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23959417     iterations=     7 aa    -0.178378E-01    0.279549E-01    -2.82717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03197442     iterations=    10 aa      1.30570        -1.24371         1.84096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02660902     iterations=     9 aa    -0.214529       -0.774919        -1.03806    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01582330     iterations=     8 aa    -0.772103        0.114090        -1.95750    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10146208     iterations=    13 aa     -1.39641         2.10869       -0.514813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11004434     iterations=     8 aa     0.633970         1.41144         1.84636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98668361     iterations=     9 aa     0.277103         1.48725         1.10239    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24750880     iterations=    17 aa     0.615418        -1.21703         1.99931    
guidesymopt> BEST orientation guidesym value     -20.38817797     for aa      2.181276244        0.3830474725       -0.3112414689     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5210668     RMS=    0.7386716066E-02
guidesymcheck> mean and sd:         0.4959707830        0.3335407099 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4862249998        0.4095300953 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.7849653156        3.4070298245       -3.7175966368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75611 E=    -121.205080261113     steps=  111 RMS= 0.63470E-02 Markov E=    -121.521066757619     t=     4462.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75612 E=    -121.632657358656     steps=   64 RMS= 0.41923E-02 Markov E=    -121.521066757619     t=     4462.2
guidesymopt> initial guidesym value for identity orientation=    -20.15820930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17194494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03078499     iterations=     9 aa      2.61893       -0.316114        0.346230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14429115     iterations=     9 aa     -1.96905        0.954746        -2.37531    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.20747861     iterations=     9 aa    -0.228226        -2.15506         1.90025    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03704863     iterations=    10 aa    -0.288025         1.79853       -0.950589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10042574     iterations=    11 aa      1.35439         1.75153       -0.374936    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06309538     iterations=    13 aa     -1.58433         1.02377         1.08015    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10042574     iterations=     9 aa    -0.154017         2.21846        0.439610    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14429115     iterations=    12 aa    -0.305324        -1.46279        0.300265    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.24087996     iterations=    14 aa      2.11912       -0.993149        0.483928    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.24930155     iterations=     6 aa      1.13660         1.21140        0.733239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09338010     iterations=    21 aa     -1.16879        0.291272       -0.346490    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15097708     iterations=     5 aa     -1.02423        -2.45917        0.483666    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.32954982     iterations=     8 aa    -0.227668E-01    0.856742         1.25731    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09338010     iterations=     8 aa    -0.602415        -1.37243         2.05047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84909298     iterations=    14 aa     -2.38854         1.55429        0.267504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99963513     iterations=    25 aa    -0.514580         1.08387        0.158771    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73222166     iterations=    12 aa    -0.369046         2.30509       -0.675122    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25419101     iterations=    11 aa     0.128853        0.935968         1.29828    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99963513     iterations=     9 aa     -1.98864        -1.33480        -1.58939    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03078499     iterations=    14 aa      2.05754         2.10287        0.812456    
guidesymopt> BEST orientation guidesym value     -20.73222166     for aa    -0.3690459874         2.305094270       -0.6751224188     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6326574     RMS=    0.4192269888E-02
guidesymcheck> mean and sd:         0.4670728137        0.3674677824 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.5762475010        1.5762475010       -3.7214892824
       9        1.6638592989        1.6638592989       -3.8553381372
guidesymcheck> suggest replacing atom        9 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75613 E=     -120.2111819717 steps=   54 RMS= 0.66167E-02                               t=     4462.2
guidesymcheck> suggest replacing atom        3 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75614 E=     -121.6316073168 steps=   41 RMS= 0.78808E-02                               t=     4462.3
guidesymcheck> mean and sd:         0.4360635090        0.3064656100 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75615 E=    -120.591411021924     steps=   90 RMS= 0.78633E-02 Markov E=    -121.632657358656     t=     4462.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75616 E=    -119.551688265189     steps=  112 RMS= 0.63141E-02 Markov E=    -121.632657358656     t=     4462.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75617 E=    -119.530111775449     steps=  105 RMS= 0.77551E-02 Markov E=    -121.632657358656     t=     4462.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75618 E=    -120.492241164828     steps=  107 RMS= 0.55237E-02 Markov E=    -121.632657358656     t=     4462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75619 E=    -120.370157809702     steps=   89 RMS= 0.65928E-02 Markov E=    -121.632657358656     t=     4462.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75620 E=    -118.767910363289     steps=   92 RMS= 0.74764E-02 Markov E=    -121.632657358656     t=     4462.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75621 E=    -120.841545235207     steps=  135 RMS= 0.74617E-02 Markov E=    -121.632657358656     t=     4462.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75622 E=    -121.622604514345     steps=  133 RMS= 0.78134E-02 Markov E=    -121.632657358656     t=     4462.7
guidesymopt> initial guidesym value for identity orientation=    -20.11681440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38518246    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09771732     iterations=     8 aa     -2.56864       -0.318215       -0.311271    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71210922     iterations=    24 aa     0.916161       -0.262019        0.901041    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95443627     iterations=     8 aa     0.506958        0.302590         2.47434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22572544     iterations=    11 aa     0.207713         1.04190        -1.75924    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33631576     iterations=    11 aa    -0.429324        0.889046         2.03016    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04083455     iterations=    18 aa      1.86288        0.332007        -1.44979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37150078     iterations=     9 aa      1.98571        -1.14597        -1.10223    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00193825     iterations=     6 aa      1.60061         1.73345        -2.01278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95497405     iterations=     9 aa      1.16843        0.659023        -1.23234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22572544     iterations=     9 aa      2.10556       -0.839022        0.468221    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14892536     iterations=     9 aa     0.928481         1.36253         1.34699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37150078     iterations=     8 aa     -1.25073         2.44339         1.61770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04689348     iterations=     9 aa     0.227400        0.736565        -3.04837    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11558890     iterations=    11 aa      1.20330        0.253728        -1.03977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11965679     iterations=    10 aa     0.679974E-02   -0.126646E-01     1.57198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01728218     iterations=    11 aa      2.56660       -0.970985       -0.215464    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04130569     iterations=    11 aa     0.533555        -1.91685         1.51438    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01728218     iterations=    14 aa      1.57975        -2.39876       -0.515544    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20195574     iterations=    12 aa    -0.885794        0.359920        0.407127    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11933588     iterations=     9 aa     -1.80298       -0.905350        0.952605    
guidesymopt> BEST orientation guidesym value     -20.71210922     for aa     0.9161614228       -0.2620188652        0.9010412312     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6226045     RMS=    0.7813444027E-02
guidesymcheck> mean and sd:         0.4421640259        0.3361747818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5371100037        1.5371100037       -3.4950441991
guidesymcheck> mean and sd:         0.4344067000        0.3234535639 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4716703361        1.9919361317       -3.7923035918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75623 E=    -121.328025148866     steps=   90 RMS= 0.43301E-02 Markov E=    -121.622604514345     t=     4462.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75624 E=    -120.216848082880     steps=   69 RMS= 0.70722E-02 Markov E=    -121.622604514345     t=     4462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75625 E=    -120.936067001586     steps=   93 RMS= 0.77636E-02 Markov E=    -121.622604514345     t=     4462.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75626 E=    -121.582455468796     steps=   84 RMS= 0.79523E-02 Markov E=    -121.622604514345     t=     4463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75627 E=    -119.566712955603     steps=  106 RMS= 0.66139E-02 Markov E=    -121.622604514345     t=     4463.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75628 E=    -119.692966070481     steps=   87 RMS= 0.70554E-02 Markov E=    -121.622604514345     t=     4463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75629 E=    -121.624333265986     steps=   56 RMS= 0.77484E-02 Markov E=    -121.622604514345     t=     4463.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75630 E=    -121.624721498401     steps=   99 RMS= 0.68529E-02 Markov E=    -121.624333265986     t=     4463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75631 E=    -121.280651141321     steps=   98 RMS= 0.58898E-02 Markov E=    -121.624721498401     t=     4463.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75632 E=    -121.459179577226     steps=   62 RMS= 0.63932E-02 Markov E=    -121.624721498401     t=     4463.3
guidesymopt> initial guidesym value for identity orientation=    -20.28771677    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33045996    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80764232     iterations=     8 aa    -0.120487        0.342219        0.250837    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18525305     iterations=     9 aa      1.06700        0.165879        -1.52284    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85890296     iterations=     7 aa     -2.23305        -1.42263         1.23636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03379890     iterations=     7 aa     0.698120        -1.44850         1.33151    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85890296     iterations=     9 aa    -0.968564         2.05850       -0.409383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28039145     iterations=    14 aa    -0.793780         1.05869        -2.60282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14109445     iterations=     7 aa     0.256512       -0.964890         1.32623    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85890296     iterations=    16 aa    -0.341954        -1.05570        -2.08505    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05303810     iterations=    10 aa    -0.377324         1.23199       -0.417075    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28039145     iterations=     8 aa    -0.853522       -0.383669       -0.179048    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33045996     iterations=    10 aa     0.132049E-01   -0.492924E-01     2.25165    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13858100     iterations=    11 aa     -2.18514        0.242852        -1.13764    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85890296     iterations=    15 aa     0.828458       -0.384362        0.585395    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26541015     iterations=    14 aa    -0.144124        0.966241        -1.13870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30079046     iterations=    17 aa     -2.09385         2.16260        -1.28334    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92156209     iterations=    18 aa      1.27465        -1.33120        0.889229    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92156209     iterations=     8 aa     -1.97931       -0.264227         2.40159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05087429     iterations=    14 aa     0.833203E-01   -0.966891       -0.363380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26541015     iterations=     8 aa     0.440822        -2.25229       -0.613930    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02704698     iterations=     7 aa      1.55370       -0.109133E-01    -1.14906    
guidesymopt> BEST orientation guidesym value     -20.85890296     for aa    -0.3419539330        -1.055702857        -2.085045414     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4591796     RMS=    0.6393244644E-02
guidesymcheck> mean and sd:         0.4135771849        0.3392489307 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.4670600312        1.4670600312       -2.8604389206
guidesymcheck> mean and sd:         0.4006665997        0.3131264715 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4670600312        1.6981990916       -3.8541581618
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75633 E=    -119.161344038468     steps=   79 RMS= 0.76524E-02 Markov E=    -121.459179577226     t=     4463.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75634 E=    -120.758947223973     steps=   97 RMS= 0.75918E-02 Markov E=    -121.459179577226     t=     4463.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75635 E=    -121.169142145698     steps=   97 RMS= 0.61864E-02 Markov E=    -121.459179577226     t=     4463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75636 E=    -119.976468015136     steps=   86 RMS= 0.73387E-02 Markov E=    -121.459179577226     t=     4463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75637 E=    -120.778869528258     steps=   75 RMS= 0.76473E-02 Markov E=    -121.459179577226     t=     4463.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75638 E=    -120.547755433245     steps=  143 RMS= 0.78384E-02 Markov E=    -121.459179577226     t=     4463.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75639 E=    -118.680526507710     steps=  138 RMS= 0.68108E-02 Markov E=    -121.459179577226     t=     4463.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75640 E=    -119.144238075144     steps=   76 RMS= 0.61782E-02 Markov E=    -121.459179577226     t=     4463.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75641 E=    -121.459409062672     steps=   62 RMS= 0.40497E-02 Markov E=    -121.459179577226     t=     4463.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75642 E=    -120.373498274552     steps=  115 RMS= 0.66570E-02 Markov E=    -121.459409062672     t=     4463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75643 E=    -120.448760376563     steps=  118 RMS= 0.77455E-02 Markov E=    -121.459409062672     t=     4463.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75644 E=    -120.100771689199     steps=   64 RMS= 0.48813E-02 Markov E=    -121.459409062672     t=     4464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75645 E=    -121.458322754382     steps=   69 RMS= 0.79742E-02 Markov E=    -121.459409062672     t=     4464.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75646 E=    -120.833678750772     steps=   76 RMS= 0.68285E-02 Markov E=    -121.458322754382     t=     4464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75647 E=    -121.402434479871     steps=   66 RMS= 0.70145E-02 Markov E=    -121.458322754382     t=     4464.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75648 E=    -120.335751862526     steps=  118 RMS= 0.77042E-02 Markov E=    -121.458322754382     t=     4464.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75649 E=    -120.102140157177     steps=   92 RMS= 0.73430E-02 Markov E=    -121.458322754382     t=     4464.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75650 E=    -120.677941336686     steps=  122 RMS= 0.72881E-02 Markov E=    -121.458322754382     t=     4464.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75651 E=    -121.490700374496     steps=   58 RMS= 0.79344E-02 Markov E=    -121.458322754382     t=     4464.3
guidesymopt> initial guidesym value for identity orientation=    -20.16652966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20342872    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98200302     iterations=     9 aa     -2.48313         1.16188       -0.707688    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23091501     iterations=    21 aa    -0.267144        -1.23973        0.878065    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36459784     iterations=     9 aa     0.170283        0.824269        0.782879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18407104     iterations=    14 aa      2.25666        0.676037        0.168344    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23831058     iterations=     9 aa    -0.867933        0.376791        0.160350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04666474     iterations=     9 aa    -0.950872        -1.62077       -0.129452    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11014295     iterations=    11 aa     -1.58522        0.640626       -0.689235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94768235     iterations=    12 aa     -1.43502       -0.580144         1.44792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04063956     iterations=     8 aa      1.06105        -1.35409         1.63977    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24733004     iterations=    12 aa     0.296450         2.41967         1.01537    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87829974     iterations=     6 aa      1.39749         1.96588       -0.284605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91711156     iterations=    16 aa    -0.226287        0.309398         2.49492    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04165458     iterations=     9 aa     0.226196        -1.92606         1.39540    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78860657     iterations=     8 aa     -2.40363       -0.784702         1.02430    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20342872     iterations=    10 aa     -2.15883         2.27433        0.120230    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87829974     iterations=     9 aa    -0.811553       -0.286149        -1.74014    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95486186     iterations=    13 aa     -2.94017         1.13839        0.731256    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08532331     iterations=    16 aa      1.52688         1.64679       -0.556382    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.78860657     iterations=    13 aa     -1.86396         1.30715        0.141343    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04165458     iterations=     8 aa     -1.05721         1.62341         2.21009    
guidesymopt> BEST orientation guidesym value     -20.78860657     for aa     -1.863961790         1.307151100        0.1413426622     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4907004     RMS=    0.7934368591E-02
guidesymcheck> mean and sd:         0.4444997922        0.3464195596 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4400614058        0.3462643153 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.6815019068        1.7410310778       -2.6898160143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75652 E=    -121.169675884371     steps=   90 RMS= 0.55676E-02 Markov E=    -121.490700374496     t=     4464.4
guidesymopt> initial guidesym value for identity orientation=    -20.10140182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30285497    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63841409     iterations=     7 aa     0.858294       -0.308625        0.796527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94083263     iterations=    20 aa      1.82749        -2.16304       -0.458360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33516317     iterations=     7 aa     -1.39007        -1.86597        0.163341E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33516317     iterations=    18 aa     -2.54155        0.725991        -1.06004    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80964487     iterations=     9 aa      1.67777       -0.961671         2.22232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99234820     iterations=    12 aa     0.815341         1.59294         2.06184    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.63841409     iterations=    11 aa    -0.701057        -1.01256        -2.55945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30285497     iterations=    33 aa     -1.13848       -0.190342        -1.30361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33516317     iterations=     7 aa     0.580262        -2.43265        0.839145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30285497     iterations=    18 aa      1.31217         1.61171       -0.562801E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95830281     iterations=    18 aa    -0.770455         2.06571        0.624368    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87327038     iterations=    11 aa     0.370953        -1.88750       -0.162283    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.63841409     iterations=    20 aa    -0.557067        -1.02831        -2.37143    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.63841409     iterations=    11 aa     -1.86977        -2.20849         1.36971    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28830858     iterations=    17 aa    -0.832030        0.411119        0.519813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13941977     iterations=    11 aa      2.24657       -0.777011       -0.807469    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00336407     iterations=     9 aa     0.643791        0.951873        0.285501    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09395223     iterations=     7 aa    -0.209944       -0.997305         2.33989    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.63841409     iterations=    11 aa      1.02261        0.366543         2.05729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78749565     iterations=    11 aa     0.333127         1.95011        -1.16421    
guidesymopt> BEST orientation guidesym value     -20.63841409     for aa    -0.5570674575        -1.028306672        -2.371434318     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1696759     RMS=    0.5567631224E-02
guidesymcheck> mean and sd:         0.4513764166        0.3390291084 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4447566710        0.3343464071 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75653 E=    -119.326616726817     steps=  137 RMS= 0.60462E-02 Markov E=    -121.169675884371     t=     4464.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75654 E=    -120.702804052222     steps=   67 RMS= 0.67717E-02 Markov E=    -121.169675884371     t=     4464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75655 E=    -119.753313336379     steps=   75 RMS= 0.64630E-02 Markov E=    -121.169675884371     t=     4464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75656 E=    -119.546374178868     steps=   54 RMS= 0.78102E-02 Markov E=    -121.169675884371     t=     4464.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75657 E=    -120.983098987808     steps=   98 RMS= 0.43774E-02 Markov E=    -121.169675884371     t=     4464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75658 E=    -121.169695182224     steps=   68 RMS= 0.70691E-02 Markov E=    -121.169675884371     t=     4464.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75659 E=    -119.617326624063     steps=   70 RMS= 0.76336E-02 Markov E=    -121.169695182224     t=     4464.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75660 E=    -121.088046203581     steps=   82 RMS= 0.52806E-02 Markov E=    -121.169695182224     t=     4464.8
guidesymopt> initial guidesym value for identity orientation=    -20.00395796    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22936516    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04616988     iterations=     9 aa     0.371816E-01   -0.577917E-01     2.48171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82022513     iterations=     8 aa     0.436194        -2.24445        -1.69483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85517827     iterations=    13 aa     0.119830        -1.42262        -2.01882    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21765573     iterations=     8 aa    -0.463773       -0.853910        0.900386    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04616988     iterations=    10 aa     -2.81943        -1.49091        0.336804E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04616988     iterations=    10 aa    -0.123219E-01     3.10021        0.506619E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95502636     iterations=    11 aa     0.697976        -1.74428       -0.298189    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88651442     iterations=     8 aa    -0.247849         1.70780        0.775460    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.22936516     iterations=     8 aa     -1.65495        -1.66428       -0.120445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18515042     iterations=    11 aa     0.266701        -2.55344         1.41434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04616988     iterations=    18 aa    -0.260674E-01   -0.456717E-01    0.301678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96337350     iterations=     9 aa      2.04168        0.801450         1.41401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04616988     iterations=     7 aa    -0.653010E-01    0.313732E-01    -2.69750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79087793     iterations=    12 aa     -1.80853        -1.12345        -1.64516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83114287     iterations=     8 aa     -1.37020       -0.542347        0.826622    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.23333766     iterations=    27 aa     0.978583        -2.03466       -0.383306    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.23067500     iterations=    12 aa      2.15175        0.323550       -0.641853    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.45159083     iterations=    12 aa     -1.89423        -2.20492         1.35422    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.45159083     iterations=    13 aa     -2.07892        0.970729        0.367613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.82022513     iterations=     9 aa      1.67396        0.915578        0.766277    
guidesymopt> BEST orientation guidesym value     -20.45159083     for aa     -1.894227348        -2.204916696         1.354221707     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0880462     RMS=    0.5280611701E-02
guidesymcheck> mean and sd:         0.4684732456        0.3574693234 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.6192286386        1.6192286386       -2.7218225172
guidesymcheck> mean and sd:         0.4793750677        0.3933195225 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.0664217561        2.3175046229       -2.8211586109
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75661 E=    -121.506019697118     steps=  100 RMS= 0.76704E-02 Markov E=    -121.088046203581     t=     4464.9
guidesymopt> initial guidesym value for identity orientation=    -20.12109027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16270994    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75350597     iterations=    12 aa     0.189882       -0.913816        -1.14499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19756820     iterations=    10 aa      1.59797        -2.22342       -0.497044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03226186     iterations=    12 aa     -1.41926        -1.00945       -0.159027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06214999     iterations=    15 aa    -0.676792        -1.87960         1.64116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34436140     iterations=    11 aa      1.01619       -0.347249        -2.38539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16270994     iterations=    13 aa     -1.53622        -2.83831       -0.254510E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91726868     iterations=    14 aa     0.950889        -1.00874       -0.654175E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95049142     iterations=     8 aa     0.120104        -2.74778        0.720730    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19756820     iterations=     8 aa    -0.414828        0.325345       -0.968644    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91693484     iterations=    15 aa     0.193418E-01   -0.465024         1.11706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21512150     iterations=    14 aa     0.107502         2.04939        0.852904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89932550     iterations=     9 aa     -2.63996        -1.14892       -0.224255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01141353     iterations=    10 aa    -0.898456        0.916344       -0.401824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34080253     iterations=     8 aa    -0.999785        0.244807E-01     1.41130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21183047     iterations=    18 aa    -0.254029         1.02708        -1.56719    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03911495     iterations=    16 aa      2.04883        0.976102        -1.81791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24787279     iterations=    17 aa      2.08520        0.770362       -0.817247E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06214999     iterations=    14 aa     -1.56498       -0.659275        0.483623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21512150     iterations=    15 aa      1.81365        0.826013       -0.565284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21183047     iterations=     8 aa    -0.407499        0.928493        -1.25722    
guidesymopt> BEST orientation guidesym value     -20.75350597     for aa     0.1898823247       -0.9138160209        -1.144992663     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5060197     RMS=    0.7670433562E-02
guidesymcheck> mean and sd:         0.4518516601        0.3539360663 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4539025393        0.3518389729 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75662 E=    -119.806972092362     steps=   90 RMS= 0.68252E-02 Markov E=    -121.506019697118     t=     4465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75663 E=    -120.180353457344     steps=   87 RMS= 0.65233E-02 Markov E=    -121.506019697118     t=     4465.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75664 E=    -120.303342402123     steps=   87 RMS= 0.78955E-02 Markov E=    -121.506019697118     t=     4465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75665 E=    -118.525178530052     steps=   74 RMS= 0.61301E-02 Markov E=    -121.506019697118     t=     4465.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75666 E=    -120.138467891432     steps=   69 RMS= 0.78239E-02 Markov E=    -121.506019697118     t=     4465.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75667 E=    -121.530449086557     steps=   62 RMS= 0.78123E-02 Markov E=    -121.506019697118     t=     4465.2
guidesymopt> initial guidesym value for identity orientation=    -20.07088537    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13831609    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87910280     iterations=    12 aa     0.609454E-01    0.295800        0.796900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01683473     iterations=     9 aa    -0.565837        -1.55228        -1.72755    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99881957     iterations=     7 aa    -0.395712         2.71729        0.430821    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.69424360     iterations=     9 aa    -0.674500        -1.01775        -2.57066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16042716     iterations=     9 aa    -0.828366        -2.18568        0.996791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29424765     iterations=    23 aa     0.560786        -2.39684        0.782541    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22327435     iterations=    13 aa     0.943692        0.722680       -0.323524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13024055     iterations=    12 aa     0.418994        -1.95615         1.47732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95970829     iterations=    12 aa     0.596823       -0.128140       -0.477786    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93708037     iterations=     7 aa     0.571045        -1.75521        0.498972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93708037     iterations=     7 aa     -1.11242        -1.53688       -0.819450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07578738     iterations=     6 aa     -1.61800        0.240460       -0.367175    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13831609     iterations=     8 aa     -3.08655        0.743750        0.136404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07578738     iterations=    13 aa     -1.49757       -0.689711        0.522166    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06943267     iterations=     8 aa     -1.15050       -0.331228        -2.55318    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14417987     iterations=    11 aa     -1.36251        -1.28068         1.34388    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01315690     iterations=    10 aa     0.934111       -0.106476         2.05659    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22327435     iterations=    13 aa     -2.11957         1.15016        -1.57419    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00279558     iterations=    10 aa    -0.412841         1.17549       -0.351778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97547650     iterations=     9 aa     0.567264       -0.621427        -2.70237    
guidesymopt> BEST orientation guidesym value     -20.69424360     for aa    -0.6745000702        -1.017749047        -2.570663141     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5304491     RMS=    0.7812291346E-02
guidesymcheck> mean and sd:         0.4583183732        0.3579892881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7689138075        1.7689138075       -2.7262345947
guidesymcheck> mean and sd:         0.4536161750        0.3540481933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8129752076        1.8543670638       -3.9210149111
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75668 E=    -120.947531177721     steps=   59 RMS= 0.62867E-02 Markov E=    -121.530449086557     t=     4465.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75669 E=    -120.679460605481     steps=  108 RMS= 0.78359E-02 Markov E=    -121.530449086557     t=     4465.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75670 E=    -119.538877648151     steps=  169 RMS= 0.79445E-02 Markov E=    -121.530449086557     t=     4465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75671 E=    -118.289266194449     steps=  145 RMS= 0.71156E-02 Markov E=    -121.530449086557     t=     4465.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75672 E=    -121.529397809442     steps=  106 RMS= 0.74471E-02 Markov E=    -121.530449086557     t=     4465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75673 E=    -120.693137987641     steps=   65 RMS= 0.60509E-02 Markov E=    -121.529397809442     t=     4465.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75674 E=    -120.702400448353     steps=  102 RMS= 0.73140E-02 Markov E=    -121.529397809442     t=     4465.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75675 E=    -120.350652228526     steps=  122 RMS= 0.73053E-02 Markov E=    -121.529397809442     t=     4465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75676 E=    -121.530357277322     steps=  100 RMS= 0.68122E-02 Markov E=    -121.529397809442     t=     4465.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75677 E=    -120.787265308561     steps=  102 RMS= 0.58191E-02 Markov E=    -121.530357277322     t=     4465.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75678 E=    -119.469168833133     steps=   89 RMS= 0.74106E-02 Markov E=    -121.530357277322     t=     4465.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75679 E=    -121.506704409247     steps=   77 RMS= 0.74348E-02 Markov E=    -121.530357277322     t=     4466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75680 E=    -121.063874819699     steps=   66 RMS= 0.55064E-02 Markov E=    -121.530357277322     t=     4466.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75681 E=    -121.529857786331     steps=   61 RMS= 0.70770E-02 Markov E=    -121.530357277322     t=     4466.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75682 E=    -119.399257876344     steps=  136 RMS= 0.76337E-02 Markov E=    -121.529857786331     t=     4466.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75683 E=    -121.154571768368     steps=   93 RMS= 0.63939E-02 Markov E=    -121.529857786331     t=     4466.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75684 E=    -121.284814376446     steps=   64 RMS= 0.77607E-02 Markov E=    -121.529857786331     t=     4466.2
guidesymopt> initial guidesym value for identity orientation=    -20.24431801    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83771581    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15474910     iterations=    16 aa      1.20383       -0.686831         1.07995    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98233101     iterations=    10 aa    -0.998380        0.500245         2.22801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40581246     iterations=     7 aa     -2.95536         1.10023        0.129431    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11331472     iterations=     8 aa      1.04721         1.38354         1.26098    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00668381     iterations=    10 aa     -1.44796         1.32114       -0.661043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32124371     iterations=    12 aa     -2.35863       -0.258147       -0.928253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06955599     iterations=     9 aa     -2.08213         1.05499        -1.08647    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83771581     iterations=    12 aa     0.111545       -0.968718        -1.28072    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11331472     iterations=    12 aa    -0.448309        -1.88093         1.84556    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.83771581     iterations=    14 aa     0.716628         2.41046        -1.08469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09949686     iterations=    19 aa      1.34903       -0.782030         3.08400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09949686     iterations=    10 aa     -1.09543        0.731217        -2.62889    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00668381     iterations=    11 aa     -1.11807         1.69949       -0.979817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13055091     iterations=     9 aa    -0.636589        0.261012        -2.34006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15750511     iterations=    14 aa    -0.727873        -1.26955         1.96050    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.74945102     iterations=    11 aa    -0.310704         1.81006        0.463445    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40581246     iterations=    20 aa      1.42602         2.70555        0.601710E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32124371     iterations=     8 aa     0.143370        0.963402        0.815101    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06955599     iterations=    10 aa     -2.09275         1.01506        -1.06949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15917261     iterations=    10 aa     0.608114        0.314203        -1.04038    
guidesymopt> BEST orientation guidesym value     -20.83771581     for aa      1.039568261        0.4012832549         2.080050309     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2848144     RMS=    0.7760691458E-02
guidesymcheck> mean and sd:         0.4332726449        0.3450829823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6258909618        1.6258909618       -2.9977633026
guidesymcheck> mean and sd:         0.4026686326        0.2949118935 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75685 E=    -121.404811828474     steps=   88 RMS= 0.47630E-02 Markov E=    -121.284814376446     t=     4466.3
guidesymopt> initial guidesym value for identity orientation=    -20.22046391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48675765    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22801320     iterations=    12 aa      2.42931        -1.16662       -0.168516    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04226048     iterations=     8 aa     0.318833        -1.86781        -2.06221    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75139341     iterations=    10 aa     0.842933E-01   -0.959861        -1.34413    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75139341     iterations=    17 aa    -0.450793        -1.03876        -2.24129    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04048743     iterations=     9 aa      2.72078       -0.690662         1.30497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26198761     iterations=     9 aa     0.798570        -2.16838       -0.739809    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48675765     iterations=    12 aa    -0.115863        0.230437E-01    -1.81598    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92323449     iterations=     8 aa    -0.382840        0.346223         2.41360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22801320     iterations=     9 aa      2.51686         1.07509        0.350022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07573380     iterations=    11 aa     0.253099         1.34523       -0.256085    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13898577     iterations=    16 aa      1.40128        0.129196        -1.76185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21659688     iterations=    14 aa    -0.989654        -2.00126        0.179557    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83520485     iterations=    10 aa    -0.840844         2.56967       -0.491886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02773702     iterations=    10 aa     -1.92910       -0.510915E-01    0.383990    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88255279     iterations=     8 aa    -0.152181        -2.04459       -0.562429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04715524     iterations=    16 aa    -0.365617E-01    -1.07899         2.34682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04715524     iterations=    15 aa      2.21996       -0.950322       -0.663056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08546935     iterations=    13 aa     -2.84157       -0.217250         1.35243    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08546935     iterations=     7 aa     0.362213         2.23707       -0.236595    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06328055     iterations=    10 aa     0.600241         1.79766         1.67941    
guidesymopt> BEST orientation guidesym value     -20.75139341     for aa     0.8429332824E-01   -0.9598606501        -1.344125662     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4048118     RMS=    0.4763037265E-02
guidesymcheck> mean and sd:         0.4417465387        0.3538861922 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6298194477        1.6298194477       -2.8074797117
guidesymcheck> mean and sd:         0.4202442146        0.3207660129 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4073513672        1.4974320456       -3.8954170671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75686 E=    -120.090016993891     steps=   83 RMS= 0.67818E-02 Markov E=    -121.404811828474     t=     4466.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75687 E=    -120.506780022130     steps=  123 RMS= 0.46845E-02 Markov E=    -121.404811828474     t=     4466.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75688 E=    -120.241621543474     steps=  122 RMS= 0.77087E-02 Markov E=    -121.404811828474     t=     4466.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75689 E=    -119.908765179902     steps=  148 RMS= 0.73858E-02 Markov E=    -121.404811828474     t=     4466.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75690 E=    -120.648379531055     steps=   76 RMS= 0.78205E-02 Markov E=    -121.404811828474     t=     4466.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75691 E=    -119.421628059108     steps=   70 RMS= 0.79129E-02 Markov E=    -121.404811828474     t=     4466.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75692 E=    -121.009622580105     steps=  137 RMS= 0.69559E-02 Markov E=    -121.404811828474     t=     4466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75693 E=    -121.240459269051     steps=   63 RMS= 0.61656E-02 Markov E=    -121.404811828474     t=     4466.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75694 E=    -120.631974867424     steps=  112 RMS= 0.61315E-02 Markov E=    -121.404811828474     t=     4466.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75695 E=    -121.405064305650     steps=   68 RMS= 0.78278E-02 Markov E=    -121.404811828474     t=     4466.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75696 E=    -119.676579851930     steps=   72 RMS= 0.69795E-02 Markov E=    -121.405064305650     t=     4467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75697 E=    -120.572726095041     steps=   95 RMS= 0.76378E-02 Markov E=    -121.405064305650     t=     4467.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75698 E=    -121.458523611293     steps=   71 RMS= 0.72347E-02 Markov E=    -121.405064305650     t=     4467.1
guidesymopt> initial guidesym value for identity orientation=    -20.22636036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37177882    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39404069     iterations=     8 aa      1.73487        -1.27158        0.208036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27815416     iterations=     9 aa    -0.409781         1.00130         1.80439    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27815416     iterations=     8 aa     0.782890        0.532713       -0.700930    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74627204     iterations=    13 aa    -0.969094       -0.993718        -2.80963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03564920     iterations=    12 aa      2.14793       -0.116903       -0.932685    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03564920     iterations=    15 aa     -1.24920        0.602830        -2.00741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11423844     iterations=    14 aa     -1.61322        0.542656       -0.133993    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.74627204     iterations=     8 aa     0.831266       -0.420542        0.573182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26193663     iterations=     7 aa     -1.02980       -0.808147         1.30773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03706570     iterations=     8 aa      1.88675         1.67203        -1.16483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39404069     iterations=    10 aa      2.33525        0.358347         1.05697    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95679682     iterations=    15 aa    -0.709026       -0.495192        -2.27220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04606781     iterations=    17 aa     -1.26729        0.977787        -2.72557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97165365     iterations=     8 aa      2.44940         1.12832       -0.327839    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08586948     iterations=     7 aa     0.520523         1.92366        -1.44713    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11423844     iterations=    15 aa     -1.70639       -0.365791        0.661012    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27815416     iterations=    11 aa    -0.558329        -2.17154        0.376626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26193663     iterations=    13 aa    -0.925636        -1.00175         1.57593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08586948     iterations=     9 aa     -1.01790        -1.53356        -2.12068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97165365     iterations=     8 aa    -0.615876        0.267830        -2.63268    
guidesymopt> BEST orientation guidesym value     -20.74627204     for aa    -0.9690944079       -0.9937183557        -2.809630932     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4585236     RMS=    0.7234653298E-02
guidesymcheck> mean and sd:         0.4324426776        0.3495071104 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.7107343403        1.7107343403       -2.8703219096
guidesymcheck> mean and sd:         0.4112075887        0.3239281991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.4166483448        1.6167611591       -4.0675625148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75699 E=    -120.235723553174     steps=  126 RMS= 0.70841E-02 Markov E=    -121.458523611293     t=     4467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75700 E=    -121.015573197545     steps=   57 RMS= 0.79233E-02 Markov E=    -121.458523611293     t=     4467.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75701 E=    -121.459195330521     steps=   63 RMS= 0.51626E-02 Markov E=    -121.458523611293     t=     4467.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75702 E=    -121.215660464092     steps=   71 RMS= 0.77457E-02 Markov E=    -121.459195330521     t=     4467.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75703 E=    -121.454354184273     steps=   89 RMS= 0.77688E-02 Markov E=    -121.459195330521     t=     4467.3
guidesymopt> initial guidesym value for identity orientation=    -20.26521819    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49242556    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22951210     iterations=    14 aa     0.868319        0.114092        -1.07194    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14343027     iterations=     8 aa      1.53095        -1.22785         1.30830    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74418322     iterations=    14 aa     0.577436       -0.701456       -0.203551    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22951210     iterations=     9 aa     0.592978        0.583627        0.143423    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42612884     iterations=    12 aa     -1.12950       -0.350679         2.00580    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02015576     iterations=     8 aa    -0.783436         1.60803         1.16246    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74418322     iterations=     6 aa     -2.31523        0.274212        0.691855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11763140     iterations=     9 aa     0.102620        -1.09940         2.39779    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17052254     iterations=     8 aa      2.57612        0.953462        0.326894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42612884     iterations=    10 aa      2.35784        0.349727         1.02520    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15193680     iterations=    21 aa      1.03401        -1.22695        -1.12780    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99125211     iterations=     6 aa     0.171004        0.864680         2.59004    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22951210     iterations=    10 aa     0.209135        0.861154         1.18502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11951771     iterations=    12 aa     -1.79798         1.82061         1.56203    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11476372     iterations=    15 aa      1.00231         1.66828        0.221366    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49242556     iterations=     7 aa      2.99571        0.607412       -0.697190E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42612884     iterations=    13 aa      1.26375        0.943012        -2.96687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89733284     iterations=     8 aa     -1.57117       -0.627958        -1.05987    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49242556     iterations=     8 aa      2.03694         2.26580        0.206474E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42612884     iterations=    15 aa      2.36061        0.510830         1.08506    
guidesymopt> BEST orientation guidesym value     -20.74418322     for aa     0.5774360366       -0.7014561622       -0.2035508854     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4543542     RMS=    0.7768815607E-02
guidesymcheck> mean and sd:         0.4432340907        0.3566425492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6676989175        1.6676989175       -2.8761066864
guidesymcheck> mean and sd:         0.4235587889        0.3335534469 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75704 E=    -120.409540665432     steps=  110 RMS= 0.60884E-02 Markov E=    -121.454354184273     t=     4467.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75705 E=    -121.457595068245     steps=   87 RMS= 0.76433E-02 Markov E=    -121.454354184273     t=     4467.5
guidesymopt> initial guidesym value for identity orientation=    -20.26346075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72743993    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13213367     iterations=     9 aa      2.03155        0.263749       -0.944478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19611609     iterations=    16 aa     0.914565       -0.382925E-01    -1.36754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16127814     iterations=    14 aa     0.376549         1.74858        -2.10051    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04900623     iterations=     8 aa     0.580063        -1.62095         2.58008    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09963345     iterations=     8 aa     -1.40321         1.26303        0.594012    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14604058     iterations=    12 aa    -0.363753         1.18432        -2.83336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84892893     iterations=    10 aa     -2.91392        0.350501E-01    0.444017    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98375069     iterations=    10 aa      2.20168        0.285395E-01     1.30658    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14604058     iterations=    13 aa      2.24468        0.576466       -0.200171E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.79952867     iterations=     8 aa     -1.50505        0.610872E-01    -2.45495    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03139862     iterations=    11 aa    -0.102751        0.916642        0.421974    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00578470     iterations=     9 aa      2.73680        0.329422       -0.486179    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19611609     iterations=    14 aa    -0.166854        0.991919         1.95253    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49975401     iterations=     8 aa    -0.857367E-01     3.07375        0.112469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03333731     iterations=    12 aa     -1.30037       -0.944035        0.792261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49975401     iterations=    13 aa    -0.105647        0.107721        -3.09001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13213367     iterations=    12 aa      2.15534       -0.530619        -1.37368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10957114     iterations=     7 aa     0.528943E-02    -2.37236         1.10622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49975401     iterations=    20 aa     0.657156E-02   -0.111114         1.75478    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72743993     iterations=    17 aa     0.857190       -0.354546        0.703509    
guidesymopt> BEST orientation guidesym value     -20.72743993     for aa     0.8571899949       -0.3545461673        0.7035092716     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4575951     RMS=    0.7643270882E-02
guidesymcheck> mean and sd:         0.4445767720        0.3578532913 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.6648327972        1.6648327972       -2.8721632764
guidesymcheck> mean and sd:         0.4247495685        0.3361738225 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75706 E=    -119.691603076299     steps=  125 RMS= 0.60339E-02 Markov E=    -121.457595068245     t=     4467.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75707 E=    -119.185014700171     steps=   83 RMS= 0.67979E-02 Markov E=    -121.457595068245     t=     4467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75708 E=    -121.131953043858     steps=   99 RMS= 0.70864E-02 Markov E=    -121.457595068245     t=     4467.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75709 E=    -120.411950465336     steps=  118 RMS= 0.73255E-02 Markov E=    -121.457595068245     t=     4467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75710 E=    -121.458444023367     steps=   90 RMS= 0.71593E-02 Markov E=    -121.457595068245     t=     4467.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75711 E=    -121.223826402560     steps=   82 RMS= 0.73065E-02 Markov E=    -121.458444023367     t=     4467.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75712 E=    -121.625404696878     steps=   82 RMS= 0.70906E-02 Markov E=    -121.458444023367     t=     4467.9
guidesymopt> initial guidesym value for identity orientation=    -20.23816287    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27206418    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38715236     iterations=     6 aa    -0.844956E-01    0.622190E-01    -2.23837    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63647031     iterations=    13 aa     0.744711         2.39895        -1.09102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94154652     iterations=    18 aa      1.94481       -0.770951        0.867682    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10935065     iterations=    11 aa    -0.918417         1.62784        -1.38447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97901247     iterations=    13 aa     0.620739         1.26864       -0.694607    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63647031     iterations=     7 aa    -0.587862         2.22175       -0.574182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30647974     iterations=     7 aa     -1.07843       -0.801509         2.58578    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94430029     iterations=    18 aa      1.65120         1.71533        0.534549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92271431     iterations=    11 aa     0.104830        -1.52050        0.657524    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94154652     iterations=    12 aa      1.22686        -1.56290        0.203994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11970782     iterations=     8 aa    -0.438842       -0.131072        0.849127    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.63647031     iterations=    15 aa     -1.52647         1.63092       -0.476025E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97901247     iterations=    10 aa    -0.232744         1.36620        0.346068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92271431     iterations=    11 aa      2.04413       -0.498125E-01    -1.79063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12147582     iterations=    12 aa     0.942021         1.46946         1.32701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20233846     iterations=    13 aa      1.82414       -0.706280       -0.386135    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12147582     iterations=    11 aa      1.33522        0.920959        0.732723    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.63647031     iterations=     6 aa    -0.720664        -1.03477        -2.54770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27206418     iterations=    16 aa     -2.10410       -0.904562       -0.311646    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05114599     iterations=    13 aa     -1.25622        -1.83792       -0.240000    
guidesymopt> BEST orientation guidesym value     -20.63647031     for aa     0.7447113219         2.398951498        -1.091018209     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6254047     RMS=    0.7090649747E-02
guidesymcheck> mean and sd:         0.4458699181        0.3480851157 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5914640729        1.5914640729       -3.9602313185
guidesymcheck> mean and sd:         0.4567947983        0.3520145072 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75713 E=    -120.628698108744     steps=   88 RMS= 0.75933E-02 Markov E=    -121.625404696878     t=     4468.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75714 E=    -118.367937535100     steps=  100 RMS= 0.64107E-02 Markov E=    -121.625404696878     t=     4468.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75715 E=    -120.896400431987     steps=  117 RMS= 0.75978E-02 Markov E=    -121.625404696878     t=     4468.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75716 E=    -120.610168291060     steps=   92 RMS= 0.77345E-02 Markov E=    -121.625404696878     t=     4468.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75717 E=    -120.649993749548     steps=   88 RMS= 0.79466E-02 Markov E=    -121.625404696878     t=     4468.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75718 E=    -121.582864391964     steps=   88 RMS= 0.62720E-02 Markov E=    -121.625404696878     t=     4468.3
guidesymopt> initial guidesym value for identity orientation=    -20.25879900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29392253    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33627923     iterations=    29 aa    -0.614928        -1.88866        0.600874    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99165322     iterations=    13 aa      1.26715         1.35616       -0.700198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01698928     iterations=     9 aa      2.68928        0.485994       -0.523073    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04161376     iterations=    10 aa      1.82739        0.952755       -0.277699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23893546     iterations=    13 aa     -1.22600        -1.21359         1.98638    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19979246     iterations=    14 aa     0.938599        -1.74546       -0.962652E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21844253     iterations=    24 aa    -0.433679         1.39680        -1.96958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04325469     iterations=     7 aa      1.01363         2.18323        0.736300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02698757     iterations=    11 aa     0.851281         1.04924         2.03025    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99165322     iterations=    11 aa      2.38364       -0.655197        -1.96261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99165322     iterations=    10 aa     0.209831        -1.35922        0.689695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01698928     iterations=    15 aa     0.515427       -0.510116         2.67588    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24298282     iterations=     8 aa      1.57865       -0.202628         1.79757    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.38957229     iterations=    12 aa     -2.52261        -1.47459        -1.63900    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57200552     iterations=     8 aa     -1.89300         1.19725        0.209801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19771814     iterations=    16 aa     0.754535        0.697784       -0.605384    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91570193     iterations=    13 aa     0.621029        0.523873         1.54702    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92155977     iterations=    10 aa     -1.79937        0.314044        0.959242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24298282     iterations=    16 aa    -0.946165         1.55247        0.279165    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12446883     iterations=     9 aa      2.59254        0.758038        0.232602    
guidesymopt> BEST orientation guidesym value     -20.57200552     for aa     -1.893000084         1.197254120        0.2098009347     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5828644     RMS=    0.6272022004E-02
guidesymcheck> mean and sd:         0.4585745412        0.3321493924 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4722838743        0.3334157850 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75719 E=    -119.776939843877     steps=   93 RMS= 0.71042E-02 Markov E=    -121.582864391964     t=     4468.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75720 E=    -121.280771955408     steps=   48 RMS= 0.51860E-02 Markov E=    -121.582864391964     t=     4468.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75721 E=    -120.203032233782     steps=   98 RMS= 0.63433E-02 Markov E=    -121.582864391964     t=     4468.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75722 E=    -121.098026629786     steps=   95 RMS= 0.73095E-02 Markov E=    -121.582864391964     t=     4468.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75723 E=    -121.557159026018     steps=  112 RMS= 0.68625E-02 Markov E=    -121.582864391964     t=     4468.6
guidesymopt> initial guidesym value for identity orientation=    -20.08905235    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10966626    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11417214     iterations=    11 aa      1.10013        -1.65057        0.215835E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30772447     iterations=    11 aa    -0.284452         1.07473         1.94026    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.35240290     iterations=    12 aa     -2.78916        -1.23503        -1.62899    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52927169     iterations=     7 aa     0.578355       -0.702090       -0.246410    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21323893     iterations=     6 aa     0.723796        0.716697       -0.522654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99053389     iterations=    16 aa     -2.91110         1.14211        0.822695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35240290     iterations=    13 aa     -1.15915       -0.639142E-01     1.59004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98967841     iterations=    10 aa     -2.03770        -2.21447        0.820800    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10090742     iterations=    15 aa      1.43731        -2.04507       -0.743337    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88723019     iterations=     9 aa    -0.245228         1.37288        0.315170    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.52927169     iterations=    13 aa      1.12117         2.35615        -1.21315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02298468     iterations=     9 aa     -2.04148       -0.451946        -2.59748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21285859     iterations=    10 aa     -1.31629        -1.01048         1.77679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97672371     iterations=     7 aa      2.34458        0.296863       -0.829321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11417214     iterations=    17 aa      2.10378       -0.397904         1.01638    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99053389     iterations=    21 aa     -2.65364         1.50941        0.815670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11417214     iterations=    20 aa      1.06191        -1.67535       -0.819553E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99743072     iterations=     9 aa     -1.53177        0.558571       -0.722134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35240290     iterations=    25 aa      1.29485        0.986022        -2.87413    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.52927169     iterations=    19 aa    -0.496675        -1.06654        -2.29597    
guidesymopt> BEST orientation guidesym value     -20.52927169     for aa      1.121171133         2.356149034        -1.213153743     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5571590     RMS=    0.6862490231E-02
guidesymcheck> mean and sd:         0.4786343460        0.3541083753 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4870322086        0.3497690952 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75724 E=    -117.957094886218     steps=   87 RMS= 0.74100E-02 Markov E=    -121.557159026018     t=     4468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75725 E=    -120.827152331625     steps=   71 RMS= 0.56646E-02 Markov E=    -121.557159026018     t=     4468.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75726 E=    -121.399204109463     steps=  122 RMS= 0.77508E-02 Markov E=    -121.557159026018     t=     4468.8
guidesymopt> initial guidesym value for identity orientation=    -20.12544288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14395578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94261534     iterations=     9 aa     0.244451        0.731665         2.01130    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51764028     iterations=     7 aa     -2.16730        -1.53261         1.28970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97991866     iterations=     7 aa      2.12727       -0.251710        -1.93992    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71578745     iterations=     6 aa      2.75733        0.241760       -0.888834    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31966595     iterations=    17 aa     0.593517        0.676729        0.238465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32830341     iterations=    11 aa     0.793397         1.87975        -2.43889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99750195     iterations=     9 aa     0.133876       -0.491133         1.95783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21294991     iterations=    12 aa      1.99170        -1.24298        0.346606    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99266184     iterations=    10 aa     0.721016        0.995990E-01    -1.39718    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14344873     iterations=    10 aa     -2.42098        -1.08874        -1.59443    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25523071     iterations=    15 aa     -3.11716        -1.11015        -1.43513    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13220048     iterations=    15 aa     -1.70358        -1.00540         1.09505    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51764028     iterations=    12 aa     0.358257       -0.882344       -0.824182    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98005528     iterations=     7 aa     -2.30518       -0.274985        -1.88358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03544323     iterations=     8 aa      2.20388         1.32214        -1.05462    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14867069     iterations=     7 aa    -0.827988         1.23100        -1.70297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27010062     iterations=     8 aa      1.12837        0.207622        -1.55526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83914581     iterations=     9 aa      1.13805         2.67990       -0.302976    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.51764028     iterations=    15 aa      1.02055        0.613923E-01     1.47505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02130364     iterations=    20 aa     0.809529        -1.42064        -1.49207    
guidesymopt> BEST orientation guidesym value     -20.51764028     for aa     -2.167302729        -1.532608985         1.289702742     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3992041     RMS=    0.7750778509E-02
guidesymcheck> mean and sd:         0.4587163552        0.3652563666 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.2560845966        2.2560845966       -3.8519541795
guidesymcheck> mean and sd:         0.4682912511        0.3288189140 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75727 E=    -119.820898120546     steps=  106 RMS= 0.70750E-02 Markov E=    -121.399204109463     t=     4468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75728 E=    -121.399692384439     steps=   48 RMS= 0.69686E-02 Markov E=    -121.399204109463     t=     4468.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75729 E=    -120.743387692166     steps=   92 RMS= 0.78957E-02 Markov E=    -121.399692384439     t=     4469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75730 E=    -119.809609031242     steps=  108 RMS= 0.72760E-02 Markov E=    -121.399692384439     t=     4469.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75731 E=    -121.406371006465     steps=   99 RMS= 0.63957E-02 Markov E=    -121.399692384439     t=     4469.1
guidesymopt> initial guidesym value for identity orientation=    -20.16662554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19501317    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19501317     iterations=    14 aa     -3.13775        0.591669       -0.485237E-02
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.20978282     iterations=    13 aa    -0.801717       -0.157334         1.18143    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.24282487     iterations=    11 aa     -1.21850        -2.16208        -1.63152    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18187455     iterations=     9 aa    -0.604179         2.52242         1.01401    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.25557902     iterations=    21 aa     -1.35518       -0.231199         2.34171    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11018340     iterations=     9 aa      2.09890        0.401391       -0.917747    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14308066     iterations=     9 aa     0.308759         2.10597         1.94510    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71526239     iterations=    17 aa     -1.78035         1.36566        0.135874    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19501317     iterations=    17 aa     -1.17152        -2.92141       -0.803994E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18187455     iterations=    10 aa     -1.17490         2.44552         1.14762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94183852     iterations=    20 aa      2.12631        -1.98307        0.627867    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71526239     iterations=    14 aa    -0.643144        -1.03415        -2.45443    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42648829     iterations=     9 aa     -1.59424         2.49541        -1.35511    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71526239     iterations=     7 aa    -0.563942        -1.04180        -2.35057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14308066     iterations=    11 aa      1.54257        0.638334        0.529507    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31430860     iterations=     8 aa     0.816386         1.52221         2.20181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18187455     iterations=    13 aa      2.22047        0.762119       -0.364723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42648829     iterations=    13 aa      3.67668        0.212481         1.02717    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20322011     iterations=    10 aa    -0.859211        0.667754        -1.89564    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71526239     iterations=     8 aa     0.424184       -0.810674       -0.574886    
guidesymopt> BEST orientation guidesym value     -20.71526239     for aa     0.4241841401       -0.8106737494       -0.5748857267     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.4063710     RMS=    0.6395722917E-02
guidesymcheck> mean and sd:         0.4532257405        0.3352884007 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4339380335        0.3249020359 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6244167435        2.8116525825       -3.3731282835
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75732 E=    -120.735310642947     steps=   86 RMS= 0.66147E-02 Markov E=    -121.406371006465     t=     4469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75733 E=    -121.406308881562     steps=   76 RMS= 0.56613E-02 Markov E=    -121.406371006465     t=     4469.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75734 E=    -119.155239783288     steps=   68 RMS= 0.77320E-02 Markov E=    -121.406308881562     t=     4469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75735 E=    -120.756344673544     steps=   79 RMS= 0.66164E-02 Markov E=    -121.406308881562     t=     4469.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75736 E=    -120.021999038930     steps=   84 RMS= 0.68448E-02 Markov E=    -121.406308881562     t=     4469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75737 E=    -120.273827702494     steps=   70 RMS= 0.79551E-02 Markov E=    -121.406308881562     t=     4469.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75738 E=    -121.227722787194     steps=  158 RMS= 0.75300E-02 Markov E=    -121.406308881562     t=     4469.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75739 E=    -121.293426336999     steps=   61 RMS= 0.75828E-02 Markov E=    -121.406308881562     t=     4469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75740 E=    -119.361801773933     steps=  125 RMS= 0.61192E-02 Markov E=    -121.406308881562     t=     4469.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75741 E=    -120.140493375060     steps=   65 RMS= 0.45363E-02 Markov E=    -121.406308881562     t=     4469.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75742 E=    -120.522774940505     steps=   95 RMS= 0.68358E-02 Markov E=    -121.406308881562     t=     4469.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75743 E=    -120.894320122993     steps=   78 RMS= 0.70749E-02 Markov E=    -121.406308881562     t=     4469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75744 E=    -121.406195427552     steps=   71 RMS= 0.53512E-02 Markov E=    -121.406308881562     t=     4469.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75745 E=    -119.470227396555     steps=  108 RMS= 0.68174E-02 Markov E=    -121.406195427552     t=     4469.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75746 E=    -119.001665747422     steps=  139 RMS= 0.65662E-02 Markov E=    -121.406195427552     t=     4470.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75747 E=    -121.204759997564     steps=   99 RMS= 0.79333E-02 Markov E=    -121.406195427552     t=     4470.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75748 E=    -120.292861016878     steps=   73 RMS= 0.64532E-02 Markov E=    -121.406195427552     t=     4470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75749 E=    -121.406028443375     steps=   50 RMS= 0.46811E-02 Markov E=    -121.406195427552     t=     4470.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75750 E=    -121.161949787254     steps=   76 RMS= 0.72610E-02 Markov E=    -121.406028443375     t=     4470.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75751 E=    -119.734085980052     steps=   74 RMS= 0.48489E-02 Markov E=    -121.406028443375     t=     4470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75752 E=    -120.345383618581     steps=   71 RMS= 0.74999E-02 Markov E=    -121.406028443375     t=     4470.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75753 E=    -121.207925490218     steps=   71 RMS= 0.64982E-02 Markov E=    -121.406028443375     t=     4470.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75754 E=    -121.140866152230     steps=   98 RMS= 0.65128E-02 Markov E=    -121.406028443375     t=     4470.3
guidesymopt> initial guidesym value for identity orientation=    -20.07424653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34156184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03174890     iterations=     8 aa    -0.767179        -1.32313       -0.394857    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50487330     iterations=    12 aa      2.40144        0.811860         1.16251    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12038042     iterations=     6 aa      1.87979        0.816826        -1.24909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08989903     iterations=    15 aa     0.952356E-01   -0.851521        0.106937    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12038042     iterations=    10 aa      1.40862       -0.859797         2.06188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24768913     iterations=    12 aa    -0.929537        0.524730E-01    -1.41044    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11845091     iterations=     7 aa      1.91534        -2.43705       -0.265257E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18427790     iterations=     8 aa      1.03702         1.09947         1.78780    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.50487330     iterations=    18 aa    -0.634233        0.673873        0.464396E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07759139     iterations=     9 aa      2.82884       -0.836768       -0.570657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12038042     iterations=     6 aa     0.860500        -1.17178         1.45463    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06913406     iterations=    10 aa     0.421346E-01     1.80043        -1.11474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04399929     iterations=     8 aa    -0.200548        0.208514       -0.230889    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.50487330     iterations=     8 aa    -0.647332        0.661574        0.824543E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07759139     iterations=     8 aa     0.445118       -0.398612         2.89186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28610754     iterations=    16 aa      1.56436         2.41907        0.695282    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76531535     iterations=    10 aa      1.04723        0.456485         2.21997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55575436     iterations=     7 aa     -1.38381       -0.420312         1.00767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99589715     iterations=    10 aa     0.410615         1.12257       -0.500018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99811163     iterations=    10 aa     0.211918         2.16146        0.146558    
guidesymopt> BEST orientation guidesym value     -20.76531535     for aa      1.047231145        0.4564848710         2.219973087     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1408662     RMS=    0.6512776194E-02
guidesymcheck> mean and sd:         0.4324680623        0.3360114099 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.4896398233        1.4896398233       -3.3177152016
guidesymcheck> mean and sd:         0.4407404080        0.3568332674 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.7026463550        3.1922861783       -3.3177152016
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75755 E=    -120.921398933638     steps=  134 RMS= 0.58568E-02 Markov E=    -121.140866152230     t=     4470.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75756 E=    -120.351346531989     steps=   86 RMS= 0.75926E-02 Markov E=    -121.140866152230     t=     4470.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75757 E=    -120.391475710348     steps=   88 RMS= 0.69801E-02 Markov E=    -121.140866152230     t=     4470.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75758 E=    -120.568423043776     steps=   62 RMS= 0.71082E-02 Markov E=    -121.140866152230     t=     4470.6
guidesymopt> initial guidesym value for identity orientation=    -19.94137027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93355430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51989184     iterations=    11 aa     -1.38239       -0.353673        0.951134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08638408     iterations=    17 aa    -0.136172        -2.96630       -0.398190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93355430     iterations=    12 aa     -1.78109         1.41430        0.150343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20941749     iterations=     9 aa     0.562829         2.45233       -0.430448    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30755431     iterations=    16 aa     0.706224E-01    -1.03130       -0.295737    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93355430     iterations=    16 aa     0.850352       -0.303684        0.878926    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18512050     iterations=     7 aa      2.63434       -0.153287        0.153100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18531536     iterations=    10 aa    -0.399526         2.41018         1.30598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36148291     iterations=    13 aa     0.440709        0.684103       -0.802433E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07108553     iterations=     8 aa     -1.90862        -2.27674        0.255176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10832371     iterations=     9 aa    -0.515231        0.540934        -2.95269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27488592     iterations=     9 aa     -2.37228        0.280826       -0.869555    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93355430     iterations=    13 aa      1.02103        0.329289         2.07885    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93355430     iterations=     9 aa     0.514687       -0.706347       -0.238736    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27488592     iterations=    15 aa     -2.37414        0.490002       -0.947417    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18531536     iterations=     7 aa    -0.925460       -0.485155       -0.109970    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30755431     iterations=    28 aa      1.49326        0.311534         2.69605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51989184     iterations=     9 aa    -0.908889        -1.54713         2.16710    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52685205     iterations=     8 aa      1.05153        0.848582        -2.26568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25055851     iterations=     8 aa    -0.952767        -2.10067         1.68987    
guidesymopt> BEST orientation guidesym value     -20.93355430     for aa    -0.6413053784       -0.9823247852        -2.449542599     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5684230     RMS=    0.7108245454E-02
guidesymcheck> mean and sd:         0.3853019056        0.2713813142 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.2886510844        1.2886510844       -3.8710610497
guidesymcheck> mean and sd:         0.3859427544        0.2786240117 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.2346378886        1.7731699783       -3.0687823497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75759 E=    -120.081590442598     steps=   77 RMS= 0.62424E-02 Markov E=    -120.568423043776     t=     4470.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75760 E=    -120.519907990593     steps=  183 RMS= 0.66802E-02 Markov E=    -120.568423043776     t=     4470.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75761 E=    -120.556990951855     steps=   58 RMS= 0.71575E-02 Markov E=    -120.568423043776     t=     4470.8
guidesymopt> initial guidesym value for identity orientation=    -19.86687360    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16627921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06599180     iterations=    11 aa     0.753218E-01     1.53947       -0.100290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13542005     iterations=    11 aa    -0.451992        0.942022E-01    0.300793    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16627921     iterations=    11 aa      1.91086         1.18339       -0.461039E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84534618     iterations=     9 aa     -2.38282        0.154238        0.754434    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09132743     iterations=    11 aa     0.155298        0.408592        -2.56611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31632100     iterations=     7 aa      1.90247         1.36856         1.38997    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94444101     iterations=     7 aa     0.207500E-01    -1.24856        0.383387    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15283554     iterations=    16 aa     -1.31748        -1.77571         1.53450    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22773492     iterations=    13 aa    -0.668278         1.30433         2.05722    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15388824     iterations=     9 aa      1.54541       -0.415869       -0.599900    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84534618     iterations=    12 aa     0.591320       -0.646979       -0.480736E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26073169     iterations=    11 aa     0.998783       -0.456759         1.38941    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15283554     iterations=     8 aa      1.23483        0.643257         1.25075    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84534618     iterations=     8 aa     -1.33147         1.83783       -0.147571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32613774     iterations=    13 aa    -0.959554        0.332199         1.00308    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84534618     iterations=     7 aa     0.367039       -0.813912       -0.639979    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84534618     iterations=    17 aa     0.234366       -0.882306       -0.945202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13542005     iterations=    23 aa    -0.112458        0.534280        -1.96847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06599180     iterations=    11 aa      1.05166        -1.33195         1.00168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94959103     iterations=    12 aa     0.461585         3.12160        0.141148    
guidesymopt> BEST orientation guidesym value     -20.84534618     for aa     0.2343662419       -0.8823059934       -0.9452019311     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5569910     RMS=    0.7157485270E-02
guidesymcheck> mean and sd:         0.3939495172        0.3198276879 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.7071964718        1.7071964718       -2.9539306904
guidesymcheck> mean and sd:         0.4024571976        0.2989735780 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75762 E=    -119.885495758332     steps=   87 RMS= 0.76231E-02 Markov E=    -120.556990951855     t=     4470.9
guidesymopt> initial guidesym value for identity orientation=    -20.14521596    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35872386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35872386     iterations=     8 aa      2.27587        -1.58887         1.14315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32525321     iterations=    11 aa    -0.129979        -2.06543        0.898099    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25073051     iterations=    16 aa      1.25220         1.98299        0.381805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14581071     iterations=    12 aa      2.02726        0.213417E-01    -2.41746    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46218656     iterations=    13 aa     -1.17093       -0.725957         2.52912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93845509     iterations=     6 aa     -1.82307         1.21499       -0.875634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14814781     iterations=     8 aa    -0.742212        0.132563        -2.78384    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.00138796     iterations=     8 aa    -0.340807       -0.978774        -2.06647    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00138796     iterations=    13 aa     0.576575       -0.618573       -0.519092E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35872386     iterations=     7 aa     0.898619        0.183343        -1.77106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12655757     iterations=    17 aa      2.24627       -0.406697        -2.07042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02409723     iterations=     9 aa     0.691362       -0.872379         1.55321    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32525321     iterations=     9 aa     -1.21070        -1.53652        0.123748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40117450     iterations=    11 aa     -1.28911        -1.67166       -0.425526    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12718569     iterations=     8 aa     0.738032       -0.999714        -1.37232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16788606     iterations=     8 aa      1.38265         1.40041       -0.124784    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00138796     iterations=    10 aa     0.916444E-01   -0.905476        -1.26734    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.00138796     iterations=    10 aa     -2.21768        -1.65525         1.23335    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25073051     iterations=     8 aa    -0.398063       -0.757823        0.864161    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16973396     iterations=    10 aa    -0.672202        -3.06698        0.829446E-01
guidesymopt> BEST orientation guidesym value     -21.00138796     for aa     0.5765746137       -0.6185733117       -0.5190922920E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8854958     RMS=    0.7623102791E-02
guidesymcheck> mean and sd:         0.4102851605        0.3281021743 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4315898885        1.4315898885       -3.5289375414
guidesymcheck> mean and sd:         0.4242412635        0.3452257272 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75763 E=    -120.162226758568     steps=  113 RMS= 0.65452E-02 Markov E=    -119.885495758332     t=     4471.0
guidesymopt> initial guidesym value for identity orientation=    -20.22685416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52456229    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03606987     iterations=    15 aa     -1.93123         1.20943        0.257286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62254845     iterations=    12 aa      2.34640       -0.518072        0.566519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62254845     iterations=    16 aa    -0.661349        0.477327        0.326458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51517097     iterations=    18 aa     0.938958       -0.224756        -1.67450    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51340864     iterations=    10 aa     -1.00102        0.392508        0.752413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53889574     iterations=    13 aa     0.895621        -1.55385        -1.24625    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24487321     iterations=    11 aa     0.354730        0.345482       -0.298584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35631209     iterations=     7 aa     -1.81319        -1.28171         1.25620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45626699     iterations=    10 aa    -0.303544        0.289841E-01    0.778376    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39118311     iterations=     8 aa     -1.40731         2.28464        0.841438    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51340864     iterations=     8 aa     -1.20430       -0.605040         2.21976    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03606987     iterations=    13 aa    -0.615176       -0.995994        -2.42215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62254845     iterations=     8 aa     0.595280        0.925075        -2.49464    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.03606987     iterations=    17 aa      2.58220         1.57680        -1.38292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31969855     iterations=    10 aa    -0.726521         2.46706        0.942350    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46370128     iterations=    11 aa     -1.47256        -1.45584       -0.238128    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47474064     iterations=    10 aa     0.967700         1.35277         1.23212    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19494162     iterations=    24 aa      1.59557        0.960368        -1.22574    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03606987     iterations=    15 aa      2.07433         1.95941        -1.33626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28929378     iterations=    12 aa     -2.09550        -2.04868        0.329105E-01
guidesymopt> BEST orientation guidesym value     -21.03606987     for aa      2.074329472         1.959413107        -1.336264033     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1622268     RMS=    0.6545205749E-02
guidesymcheck> mean and sd:         0.4159421105        0.2990446896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4254549150        0.3224121704 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4099713414        2.6839266917       -3.9745742221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75764 E=    -118.969028016321     steps=  110 RMS= 0.62836E-02 Markov E=    -120.162226758568     t=     4471.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75765 E=    -119.467276947807     steps=   96 RMS= 0.75029E-02 Markov E=    -120.162226758568     t=     4471.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75766 E=    -118.492217247444     steps=  147 RMS= 0.57021E-02 Markov E=    -120.162226758568     t=     4471.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75767 E=    -120.162007286732     steps=   55 RMS= 0.75680E-02 Markov E=    -120.162226758568     t=     4471.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75768 E=    -119.651447603941     steps=   69 RMS= 0.75000E-02 Markov E=    -120.162007286732     t=     4471.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75769 E=    -119.650482148883     steps=  117 RMS= 0.72500E-02 Markov E=    -120.162007286732     t=     4471.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75770 E=    -120.161633143428     steps=   71 RMS= 0.77200E-02 Markov E=    -120.162007286732     t=     4471.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75771 E=    -119.789132934307     steps=   94 RMS= 0.77414E-02 Markov E=    -120.161633143428     t=     4471.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75772 E=    -119.822808525879     steps=   92 RMS= 0.70476E-02 Markov E=    -120.161633143428     t=     4471.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75773 E=    -119.658213467066     steps=  115 RMS= 0.67097E-02 Markov E=    -120.161633143428     t=     4471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75774 E=    -120.162210019762     steps=  102 RMS= 0.76169E-02 Markov E=    -120.161633143428     t=     4471.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75775 E=    -120.162329958718     steps=   53 RMS= 0.56594E-02 Markov E=    -120.162210019762     t=     4471.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75776 E=    -119.143125588589     steps=  120 RMS= 0.66613E-02 Markov E=    -120.162329958718     t=     4471.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75777 E=    -119.511112167611     steps=   76 RMS= 0.79804E-02 Markov E=    -120.162329958718     t=     4471.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75778 E=    -119.459270794131     steps=  115 RMS= 0.57615E-02 Markov E=    -120.162329958718     t=     4471.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75779 E=    -119.758704193731     steps=  145 RMS= 0.72778E-02 Markov E=    -120.162329958718     t=     4471.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75780 E=    -119.601359796646     steps=   65 RMS= 0.48094E-02 Markov E=    -120.162329958718     t=     4472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75781 E=    -119.974877578469     steps=   83 RMS= 0.75663E-02 Markov E=    -120.162329958718     t=     4472.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75782 E=    -120.161588302897     steps=   70 RMS= 0.73992E-02 Markov E=    -120.162329958718     t=     4472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75783 E=    -120.161770476554     steps=   57 RMS= 0.79366E-02 Markov E=    -120.161588302897     t=     4472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75784 E=    -119.454920585049     steps=   75 RMS= 0.58440E-02 Markov E=    -120.161770476554     t=     4472.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75785 E=    -120.041469154196     steps=   50 RMS= 0.79059E-02 Markov E=    -120.161770476554     t=     4472.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75786 E=    -119.467288262380     steps=  115 RMS= 0.78975E-02 Markov E=    -120.161770476554     t=     4472.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75787 E=    -119.608135250275     steps=   71 RMS= 0.70949E-02 Markov E=    -120.161770476554     t=     4472.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75788 E=    -120.161107559908     steps=   67 RMS= 0.78664E-02 Markov E=    -120.161770476554     t=     4472.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75789 E=    -119.874952858700     steps=  113 RMS= 0.72326E-02 Markov E=    -120.161107559908     t=     4472.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75790 E=    -119.555164184232     steps=  112 RMS= 0.62513E-02 Markov E=    -120.161107559908     t=     4472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75791 E=    -119.268902578194     steps=  127 RMS= 0.49313E-02 Markov E=    -120.161107559908     t=     4472.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75792 E=    -119.352764806756     steps=   81 RMS= 0.73211E-02 Markov E=    -120.161107559908     t=     4472.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75793 E=    -119.646510535754     steps=  176 RMS= 0.55289E-02 Markov E=    -120.161107559908     t=     4472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75794 E=    -119.703046943557     steps=   71 RMS= 0.58172E-02 Markov E=    -120.161107559908     t=     4472.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75795 E=    -120.162338790182     steps=   59 RMS= 0.58600E-02 Markov E=    -120.161107559908     t=     4472.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75796 E=    -120.090294411318     steps=   68 RMS= 0.60810E-02 Markov E=    -120.162338790182     t=     4472.8
guidesymopt> initial guidesym value for identity orientation=    -20.20758064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27515428    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48973597     iterations=    25 aa      1.27445        0.822908        0.780477    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45378067     iterations=    13 aa     -2.03252       -0.685176       -0.661711    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73489448     iterations=    16 aa    -0.402045        -2.45686       -0.852237    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.03831462     iterations=    13 aa     -2.13587        -1.75602         1.39674    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38824817     iterations=    20 aa      1.06105       -0.901935         2.53711    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73489448     iterations=    11 aa    -0.604291        0.567765        0.161824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60984835     iterations=    18 aa     0.516122        0.951919        0.944882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47621362     iterations=     9 aa      2.79841        -1.21247         1.24849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41530513     iterations=     7 aa     0.912233E-01    -1.86500        0.269041    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35970023     iterations=     9 aa      1.24661         1.61331        0.946707    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60984835     iterations=    10 aa     0.105915        -2.37276         1.18573    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73489448     iterations=     7 aa     0.867701        0.866043        -2.78528    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05686640     iterations=    20 aa      2.17087        0.845679       -0.207160E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49355100     iterations=    15 aa     -1.89028         1.99363        -1.00226    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.03831462     iterations=    16 aa     0.901918       -0.352607        0.852633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35970023     iterations=     8 aa    -0.633152         1.51037        -2.27961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48973597     iterations=    10 aa     0.218864         1.91082         2.08753    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73489448     iterations=    10 aa      1.93092        -1.29817        0.251248    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28352714     iterations=    13 aa     0.230753         2.77864       -0.556680    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38824817     iterations=    20 aa      1.49613         1.55156       -0.236841    
guidesymopt> BEST orientation guidesym value     -21.03831462     for aa     -2.135871679        -1.756017307         1.396738747     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0902944     RMS=    0.6081024646E-02
guidesymcheck> mean and sd:         0.4431465794        0.3321582931 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.5570234357        1.5570234357       -2.8671985075
      15        1.6637168300        1.6637168300       -3.7801409603
guidesymcheck> suggest replacing atom       15 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75797 E=     -119.1501935672 steps=   97 RMS= 0.51693E-02                               t=     4472.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75798 E=     -119.3090370983 steps=   52 RMS= 0.53041E-02                               t=     4472.9
guidesymcheck> mean and sd:         0.4359072476        0.3072405613 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4496785945        1.5396512671       -3.2180360818
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75799 E=    -119.865254905285     steps=  109 RMS= 0.56428E-02 Markov E=    -120.090294411318     t=     4473.0
guidesymopt> initial guidesym value for identity orientation=    -20.18961194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68631534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44006901     iterations=    15 aa      1.17358        0.604951         1.72868    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57102992     iterations=    11 aa     -2.42764        0.545124E-01    -1.69668    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68631534     iterations=     7 aa     -1.73228        -1.40059        0.604178E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17276587     iterations=    10 aa      2.72721         1.15322        -1.57407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20332757     iterations=     8 aa      1.94111       -0.552099E-01   -0.325610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66225275     iterations=    10 aa     0.321632        0.798099        0.668678    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68631534     iterations=    11 aa     -1.89021        -1.17939       -0.733282E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59072232     iterations=     9 aa      2.18774       -0.297067       -0.921683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59072232     iterations=    11 aa     0.964760         1.88128        0.556016    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68631534     iterations=     9 aa     0.954026        0.825267E-01   -0.997938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95348267     iterations=     6 aa    -0.419470        -1.80190        -1.19336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39600211     iterations=     7 aa     -1.37678        0.917208       -0.857341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31308819     iterations=     9 aa     0.525200         1.78170         1.69081    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68631534     iterations=     8 aa     0.929305        0.166200       -0.830641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46587374     iterations=     9 aa     0.668034        0.964133         2.80076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68631534     iterations=     8 aa    -0.642107         1.13709         2.63740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39600211     iterations=     7 aa    -0.416681         1.98482        -1.93937    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44751055     iterations=    21 aa      2.28099         1.64777         1.31842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38245425     iterations=    10 aa      1.79154        0.390502       -0.418276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68631534     iterations=    10 aa     0.995461       -0.151738        -1.43331    
guidesymopt> BEST orientation guidesym value     -21.17276587     for aa      2.727211416         1.153221971        -1.574068843     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8652549     RMS=    0.5642785028E-02
guidesymcheck> mean and sd:         0.4035451825        0.3471058350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8554519089        1.8554519089       -3.6213386843
guidesymcheck> mean and sd:         0.3886766459        0.3139550375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      53        1.5645550947        2.3567649012       -3.1000605368
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75800 E=    -119.676014941962     steps=   96 RMS= 0.76525E-02 Markov E=    -119.865254905285     t=     4473.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75801 E=    -120.029311249481     steps=  123 RMS= 0.77687E-02 Markov E=    -119.865254905285     t=     4473.2
guidesymopt> initial guidesym value for identity orientation=    -20.20242581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61451974    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80722348     iterations=    10 aa     -1.12049         2.97271        -1.57322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32364949     iterations=    13 aa     0.694873         1.00207        -2.40121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61451974     iterations=    12 aa    -0.624250E-02    -1.05758         1.56447    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.80722348     iterations=    18 aa     0.432709        0.919693        0.619375    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79753970     iterations=    11 aa    -0.827932        0.955850         2.83976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18444313     iterations=    13 aa     0.152099         2.47472        0.276089    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37107308     iterations=     9 aa    -0.939575        0.376474        -1.45679    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48002275     iterations=    18 aa      2.14100        0.527926       -0.852890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31440783     iterations=    20 aa     -1.12228         3.21254        0.196603    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31440783     iterations=    10 aa     0.931621E-01    0.334099        -2.01076    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20326895     iterations=     7 aa      1.11924        -1.15790         1.64723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48002275     iterations=     9 aa     0.404529E-01     2.16286        0.702210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15035899     iterations=     9 aa     0.917240       -0.155303         2.80546    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18444313     iterations=     8 aa     0.458016       -0.659298         1.88636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55755074     iterations=    19 aa     0.935009       -0.604657       -0.349562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29383983     iterations=     9 aa      1.16547         1.05496        -1.09419    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25449846     iterations=    17 aa    -0.383299        0.507428       -0.558992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38192171     iterations=     9 aa     0.101426         1.19980        -1.64365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61451974     iterations=    13 aa    -0.761302       -0.555982       -0.150708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60987777     iterations=     9 aa      1.01308        0.253747         1.95558    
guidesymopt> BEST orientation guidesym value     -20.80722348     for aa     0.4327092859        0.9196926625        0.6193749174     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0293112     RMS=    0.7768674982E-02
guidesymcheck> mean and sd:         0.4214711215        0.2893859293 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.2977045638        1.2977045638       -3.1779149957
guidesymcheck> mean and sd:         0.4214360555        0.2816756893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.3347521890        2.3768720057       -3.3828622083
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75802 E=    -119.193884131862     steps=  132 RMS= 0.76687E-02 Markov E=    -120.029311249481     t=     4473.3
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75803 E=    -118.838774402826     steps=  111 RMS= 0.60887E-02 Markov E=    -120.029311249481     t=     4473.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75804 E=    -120.119944354519     steps=   82 RMS= 0.55718E-02 Markov E=    -120.029311249481     t=     4473.4
guidesymopt> initial guidesym value for identity orientation=    -20.38312068    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74380849    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26254739     iterations=    15 aa     -2.80738       -0.443057       -0.184191    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93123280     iterations=    10 aa    -0.235200       -0.951862         1.25913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64794118     iterations=    16 aa     -2.18302        -1.11591         1.53807    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72485855     iterations=     7 aa     -1.44947        0.284951        -2.20171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64794118     iterations=    17 aa     -2.13104        0.196855        0.966106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65918338     iterations=     8 aa    -0.364963        0.953829       -0.884154    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92395221     iterations=    20 aa     -2.33080        0.328285        -1.15495    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38895050     iterations=    10 aa    -0.271680         1.52261        -1.66770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52190803     iterations=     9 aa     0.925185E-01    -1.57863         2.15545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92395221     iterations=    12 aa     -2.23641         1.34743        -1.48159    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93123280     iterations=    11 aa    -0.939806        0.798653        -2.45849    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.74380849     iterations=    13 aa     -1.89540         1.23223        0.242161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49265745     iterations=     7 aa      1.32773       -0.563333       -0.177351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65918338     iterations=     9 aa      2.21511       -0.303451        0.663512    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46266087     iterations=    19 aa     -2.32154         1.01773         2.05003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22760557     iterations=     9 aa     -2.21296        0.340004       -0.374978    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55520567     iterations=     7 aa    -0.940337         1.66887        -1.59073    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52190803     iterations=     9 aa     -1.17914       -0.339194       -0.115124    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19741345     iterations=    11 aa     0.117186        -2.60276       -0.116100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44205864     iterations=    11 aa     0.377648         2.97324        0.452279    
guidesymopt> BEST orientation guidesym value     -20.93123280     for aa    -0.2351998517       -0.9518621542         1.259131596     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1199444     RMS=    0.5571832454E-02
guidesymcheck> mean and sd:         0.4753736568        0.3381119917 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5200985018        1.5200985018       -3.5567027898
guidesymcheck> mean and sd:         0.4794847545        0.3380576393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5707731495        3.0908716513       -3.5567027898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75805 E=    -120.119230717322     steps=   72 RMS= 0.72139E-02 Markov E=    -120.119944354519     t=     4473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75806 E=    -119.434112185034     steps=  122 RMS= 0.72647E-02 Markov E=    -120.119230717322     t=     4473.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75807 E=    -119.308211590288     steps=   94 RMS= 0.79925E-02 Markov E=    -120.119230717322     t=     4473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75808 E=    -120.119758111982     steps=   96 RMS= 0.78712E-02 Markov E=    -120.119230717322     t=     4473.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75809 E=    -119.259974819668     steps=   80 RMS= 0.54679E-02 Markov E=    -120.119758111982     t=     4473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75810 E=    -120.118688293924     steps=   63 RMS= 0.73753E-02 Markov E=    -120.119758111982     t=     4473.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75811 E=    -120.220670054250     steps=  137 RMS= 0.59543E-02 Markov E=    -120.118688293924     t=     4473.8
guidesymopt> initial guidesym value for identity orientation=    -20.16940438    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34530565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64471290     iterations=    15 aa    -0.895610        0.393940        0.485440    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12410548     iterations=     9 aa     -1.21207        0.221120         2.30729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53617006     iterations=    15 aa     0.696887        -1.16657         2.60996    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33080609     iterations=    14 aa     0.145682         2.57583        0.567447    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08700980     iterations=    13 aa     -2.38183       -0.315336         1.61622    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90732395     iterations=    20 aa     -2.30093        0.194480        -1.04633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53617006     iterations=     9 aa    -0.502904       -0.837267        0.698966    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08545708     iterations=    13 aa     -1.47654        0.761396        -2.24140    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90732395     iterations=     9 aa      1.11243        0.135007        -1.29513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17176433     iterations=     9 aa     0.320990        -1.63410        0.109348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33059694     iterations=     7 aa    -0.622283       -0.260061        0.312638    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12410548     iterations=     8 aa     0.998959        0.603760        -2.07936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53617006     iterations=    19 aa      2.11105        0.665863       -0.387396    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90732395     iterations=    17 aa     -2.31141        0.310799        -1.09500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63692313     iterations=    31 aa     -3.03860       -0.929106        -1.61509    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53617006     iterations=    12 aa     -1.04547        0.158374        -1.46745    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33725433     iterations=    18 aa     -2.03387        -2.02819       -0.117177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53617006     iterations=    12 aa     0.310997        -1.15726         2.14390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64471290     iterations=    16 aa     -1.07040       -0.515079         2.04081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15171775     iterations=     8 aa      1.75531         1.17639         1.01382    
guidesymopt> BEST orientation guidesym value     -20.90732395     for aa     -2.300932786        0.1944800349        -1.046325950     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2206701     RMS=    0.5954333714E-02
guidesymcheck> mean and sd:         0.4198356931        0.2946353484 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.4639368470        1.4639368470       -3.5799972999
guidesymcheck> mean and sd:         0.4173500526        0.2770444943 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75812 E=    -119.599098040608     steps=  115 RMS= 0.71453E-02 Markov E=    -120.220670054250     t=     4473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75813 E=    -120.218225863227     steps=   57 RMS= 0.75984E-02 Markov E=    -120.220670054250     t=     4473.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75814 E=    -119.928248086715     steps=   64 RMS= 0.76329E-02 Markov E=    -120.218225863227     t=     4474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75815 E=    -120.218166857569     steps=   89 RMS= 0.64711E-02 Markov E=    -120.218225863227     t=     4474.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75816 E=    -119.612755029931     steps=   83 RMS= 0.77707E-02 Markov E=    -120.218166857569     t=     4474.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75817 E=    -119.293203343946     steps=  157 RMS= 0.75712E-02 Markov E=    -120.218166857569     t=     4474.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75818 E=    -119.598888141054     steps=  139 RMS= 0.79703E-02 Markov E=    -120.218166857569     t=     4474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75819 E=    -118.110092416827     steps=  116 RMS= 0.56652E-02 Markov E=    -120.218166857569     t=     4474.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75820 E=    -120.098595001542     steps=  122 RMS= 0.63589E-02 Markov E=    -120.218166857569     t=     4474.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75821 E=    -119.957180626751     steps=   65 RMS= 0.73394E-02 Markov E=    -120.218166857569     t=     4474.5
guidesymopt> initial guidesym value for identity orientation=    -20.30945800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82700346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53805248     iterations=    18 aa     0.563206       -0.587496       -0.306991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95163202     iterations=    10 aa      2.33020        0.479181E-01    0.983301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76936306     iterations=    14 aa     0.843183         2.26229        -1.27600    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95163202     iterations=    10 aa      1.64024        -1.39274        0.190790    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.29421286     iterations=    12 aa     -2.27122        0.949731        -1.24425    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38344515     iterations=    18 aa     -1.39773       -0.641528        0.521171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82700346     iterations=    10 aa     -1.47881         2.49923         1.18857    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82700346     iterations=    16 aa     0.837531         2.31812        0.638078    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38344515     iterations=    11 aa     0.965864        -1.69561        -1.69019    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29421286     iterations=     9 aa      1.14957       -0.289614        -1.83081    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82700346     iterations=    10 aa     -1.09392         2.59217         1.14031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76936306     iterations=    15 aa     0.973749       -0.441722        0.634163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33961289     iterations=    11 aa    -0.323274        0.210664        -2.12392    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35611330     iterations=    10 aa     0.791793        0.625471E-01    -2.51719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19459094     iterations=     8 aa     -1.11240       -0.549639        -1.13071    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82700346     iterations=    13 aa     0.951579        -2.92390        -1.22689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38344515     iterations=    11 aa    -0.267380         2.12102        -2.25933    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.29421286     iterations=     8 aa     0.190680         1.05183         1.13346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13442504     iterations=    16 aa     -1.26830       -0.153068        -2.30080    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.29421286     iterations=    14 aa     0.739917E-01     1.09252         1.33406    
guidesymopt> BEST orientation guidesym value     -21.29421286     for aa     0.1906801484         1.051825251         1.133459315     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9571806     RMS=    0.7339360446E-02
guidesymcheck> mean and sd:         0.3913921976        0.3085360664 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4038683283        1.4038683283       -3.5098982894
guidesymcheck> mean and sd:         0.4027918562        0.3343471101 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.4696539261        2.2085688729       -3.5965165238
      39        1.6787051768        1.7679243293       -3.3768546576
guidesymcheck> suggest replacing atom       39 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75822 E=     -118.8680829058 steps=  109 RMS= 0.61828E-02                               t=     4474.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75823 E=     -119.1115564330 steps=   68 RMS= 0.61231E-02                               t=     4474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75824 E=    -119.417759529939     steps=   69 RMS= 0.66469E-02 Markov E=    -119.957180626751     t=     4474.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75825 E=    -119.230290715169     steps=  127 RMS= 0.64653E-02 Markov E=    -119.957180626751     t=     4474.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75826 E=    -118.807587626698     steps=  171 RMS= 0.60046E-02 Markov E=    -119.957180626751     t=     4474.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75827 E=    -120.301969405775     steps=  135 RMS= 0.69317E-02 Markov E=    -119.957180626751     t=     4474.9
guidesymopt> initial guidesym value for identity orientation=    -20.32589936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80038405    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25712992     iterations=     9 aa     -2.57893        0.256880       -0.175215    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53445580     iterations=    12 aa      1.43191       -0.820017        -1.06272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55565958     iterations=    13 aa     0.345500         2.20285       -0.610408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38324861     iterations=    14 aa      2.06297         2.10983       -0.795592E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.73746825     iterations=     7 aa     -1.06719       -0.823940         2.11540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49086395     iterations=    15 aa    -0.456103         1.26821         1.57529    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80038405     iterations=    11 aa      1.05330        0.420865E-01     1.30782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57695598     iterations=    14 aa     -1.83827        -1.96583        -1.48269    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66169518     iterations=     9 aa      1.44419        0.421692E-01     1.69940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55565958     iterations=    12 aa     0.939904       -0.487744         1.29289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73746825     iterations=    18 aa     -1.13741       -0.115064         1.15481    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25083205     iterations=     7 aa     -1.32464        0.234085       -0.649929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73746825     iterations=    17 aa     -1.05865        0.251325        0.558268    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94800711     iterations=     6 aa     0.675974        0.716053        0.112482    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80038405     iterations=     8 aa    -0.981233E-02    -1.10762        -1.64764    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55565958     iterations=     7 aa     0.610950       -0.779701        0.514481    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57695598     iterations=     9 aa      1.26084        -1.72349       -0.136651    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31267812     iterations=    10 aa     0.608853       -0.293884         2.33985    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48171629     iterations=    12 aa     0.884479        -1.25318        -1.97803    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94800711     iterations=     9 aa    -0.504935         1.15220         2.21251    
guidesymopt> BEST orientation guidesym value     -20.94800711     for aa     0.6759737243        0.7160530909        0.1124820794     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3019694     RMS=    0.6931662502E-02
guidesymcheck> mean and sd:         0.4546697534        0.3553616274 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4499690013        0.3490582385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.7439114701        1.8673186719       -3.7291344156
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75828 E=    -120.758952389567     steps=  183 RMS= 0.68374E-02 Markov E=    -120.301969405775     t=     4475.0
guidesymopt> initial guidesym value for identity orientation=    -20.01649940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71413844    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55394432     iterations=     8 aa     0.659168         2.06845        -1.08331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55394432     iterations=    15 aa     -2.05162        0.537666        0.939949    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24441012     iterations=     9 aa    -0.103794         1.44184         1.76769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26289582     iterations=     8 aa      1.51293         2.23809       -0.981637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42162489     iterations=    12 aa    -0.538878        0.978497        -1.03479    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71413844     iterations=     8 aa     0.314357         2.48458        0.955540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53808094     iterations=    18 aa      2.43009        0.818324         1.26885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53808094     iterations=     8 aa    -0.101920E-01    -2.27655       -0.703806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36269446     iterations=    15 aa      2.14010        -1.21957        0.909513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30962924     iterations=     6 aa     0.442049       -0.761396       -0.257876    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15695133     iterations=     7 aa    -0.336745       -0.502417        -2.06483    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17993783     iterations=     7 aa     -2.82013       -0.644361       -0.737286    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28824835     iterations=     9 aa     -1.34742        0.593044         1.57613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26289582     iterations=     9 aa     -1.90810         1.48330        0.286729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55394432     iterations=    12 aa      1.22019       -0.311318         1.32700    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17993783     iterations=    10 aa     0.712278        -2.54316        0.245788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22665818     iterations=     9 aa      2.00820       -0.532187       -0.718719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53808094     iterations=    10 aa      2.04904       -0.915958        0.576403    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71413844     iterations=    17 aa    -0.128930       -0.995520         1.83170    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20003033     iterations=     7 aa     0.428373        -1.11562         1.38409    
guidesymopt> BEST orientation guidesym value     -20.71413844     for aa     0.3143566243         2.484581838        0.9555401436     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7589524     RMS=    0.6837384542E-02
guidesymcheck> mean and sd:         0.5074086666        0.4744431431 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        2.0243721385        2.0243721385       -3.4855597861
      45        2.2107715625        2.2107715625       -3.6788088295
guidesymcheck> suggest replacing atom       45 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75829 E=     -120.4223635177 steps=   65 RMS= 0.73134E-02                               t=     4475.1
guidesymcheck> suggest replacing atom        8 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75830 E=     -119.6330099324 steps=   99 RMS= 0.69415E-02                               t=     4475.1
guidesymcheck> mean and sd:         0.4869513866        0.3960801457 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8086145662        2.4280695297       -3.2325828869
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75831 E=    -118.521660901309     steps=   91 RMS= 0.70970E-02 Markov E=    -120.758952389567     t=     4475.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75832 E=    -120.321243946012     steps=   62 RMS= 0.54925E-02 Markov E=    -120.758952389567     t=     4475.2
guidesymopt> initial guidesym value for identity orientation=    -19.87740780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97917249    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.00484832     iterations=    11 aa     -2.35113         1.11188        -1.63597    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64079520     iterations=     8 aa     -1.10801        0.869821        -2.34426    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.68264056     iterations=    14 aa     0.662236E-01    -2.37580        0.879747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96990595     iterations=     7 aa      2.48860        0.524801        -1.25823    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39664140     iterations=    18 aa    -0.783729        -1.40277         2.72399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01933657     iterations=    11 aa    -0.977567        -1.82833         2.35713    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04651135     iterations=    14 aa     -1.54843       -0.850894E-02    -2.00196    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01554268     iterations=     9 aa    -0.788773        0.140194        -2.08281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64079520     iterations=    15 aa     -1.00240       -0.382079       -0.551447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04815399     iterations=    10 aa    -0.244285        -1.16322        0.401353    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99887577     iterations=    10 aa    -0.653238       -0.398526         2.22994    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68264056     iterations=    13 aa     0.903497        0.304431       -0.809431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06381724     iterations=     9 aa      1.46667        0.408350E-01    0.156449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28460673     iterations=    14 aa      1.01187       -0.637848        0.792418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28460673     iterations=    11 aa      1.36785        0.286090E-01     1.79260    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96990595     iterations=    11 aa    -0.237787       -0.937007       -0.227884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04895627     iterations=    10 aa      1.30689        -1.14535        -1.33319    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26749428     iterations=     8 aa     0.401592        -2.19926       -0.525003    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04815399     iterations=     9 aa    -0.955318       -0.756689       -0.818424    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68264056     iterations=    13 aa    -0.505854         1.08080         2.26838    
guidesymopt> BEST orientation guidesym value     -20.68264056     for aa     0.9034966917        0.3044313233       -0.8094310422     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3212439     RMS=    0.5492528661E-02
guidesymcheck> mean and sd:         0.4218538784        0.2853246173 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.5924458471        1.5924458471       -3.8763128502
guidesymcheck> mean and sd:         0.4373738233        0.2994858631 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75833 E=    -119.006764811732     steps=  152 RMS= 0.58953E-02 Markov E=    -120.321243946012     t=     4475.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75834 E=    -119.423109858649     steps=  160 RMS= 0.73977E-02 Markov E=    -120.321243946012     t=     4475.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75835 E=    -119.653916050670     steps=   92 RMS= 0.77068E-02 Markov E=    -120.321243946012     t=     4475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75836 E=    -120.078999202489     steps=  108 RMS= 0.60077E-02 Markov E=    -120.321243946012     t=     4475.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75837 E=    -120.051401082246     steps=  109 RMS= 0.47578E-02 Markov E=    -120.321243946012     t=     4475.6
guidesymopt> initial guidesym value for identity orientation=    -19.86581089    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32227345    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23451545     iterations=    20 aa    -0.584159       -0.692528       -0.224769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95240348     iterations=     5 aa    -0.372705        0.188911       -0.104655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01603097     iterations=    16 aa     0.661983        -1.79321        -1.70086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00635394     iterations=    13 aa    -0.164772       -0.585128        0.818888E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30822681     iterations=     8 aa      1.27842        -1.87102         1.33299    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45339534     iterations=    15 aa      2.25690        -1.86626         1.43137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14136912     iterations=     9 aa     0.909411        0.647050         1.10454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02799153     iterations=     6 aa     0.699925E-01    0.995342E-01   -0.839166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00675415     iterations=    15 aa     0.325911         3.05280       -0.199565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93307459     iterations=    16 aa     -1.44825        0.791501        0.274684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30822681     iterations=    14 aa     -1.65926        -1.15687       -0.603651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22724480     iterations=     9 aa     0.747565         1.94887       -0.990878    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23834250     iterations=     7 aa    -0.465785        -2.45956        -1.01555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17357890     iterations=    14 aa     -1.87051        0.947157        0.550343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86079830     iterations=     9 aa     -1.17394        -2.49037        0.747068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02799153     iterations=     7 aa    -0.480711        -2.98506        0.592058E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93307459     iterations=     7 aa     0.400981        -1.53403        -1.01136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02755188     iterations=    15 aa    -0.477185E-01    -3.49445        0.306607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02799153     iterations=     8 aa     -2.10267        -2.19644       -0.971548E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.45339534     iterations=    11 aa    -0.615765         1.07223         2.44412    
guidesymopt> BEST orientation guidesym value     -20.45339534     for aa    -0.6157654697         1.072226834         2.444116009     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0514011     RMS=    0.4757844764E-02
guidesymcheck> mean and sd:         0.4749452666        0.3630283657 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.9690907576        1.9690907576       -3.1041590507
guidesymcheck> mean and sd:         0.5060475586        0.4602209637 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        2.9090132078        3.6700390201       -3.2926421946
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75838 E=    -119.766228125000     steps=  109 RMS= 0.72068E-02 Markov E=    -120.051401082246     t=     4475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75839 E=    -119.796613872547     steps=   87 RMS= 0.68732E-02 Markov E=    -120.051401082246     t=     4475.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75840 E=    -119.062393263408     steps=   71 RMS= 0.64394E-02 Markov E=    -120.051401082246     t=     4475.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75841 E=    -119.344833249124     steps=  119 RMS= 0.75186E-02 Markov E=    -120.051401082246     t=     4475.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75842 E=    -119.757604890051     steps=  113 RMS= 0.68680E-02 Markov E=    -120.051401082246     t=     4475.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75843 E=    -119.193397516869     steps=   82 RMS= 0.55231E-02 Markov E=    -120.051401082246     t=     4476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75844 E=    -118.788367781199     steps=   90 RMS= 0.67250E-02 Markov E=    -120.051401082246     t=     4476.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75845 E=    -120.027150498864     steps=   64 RMS= 0.66661E-02 Markov E=    -120.051401082246     t=     4476.1
guidesymopt> initial guidesym value for identity orientation=    -19.85194598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24004901    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13976301     iterations=    12 aa      1.91027       -0.916519        0.137769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82739069     iterations=     7 aa     0.984700        -1.33961        0.661555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75678056     iterations=     7 aa     -1.77233       -0.182780       -0.505631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97071957     iterations=     9 aa      1.21709         2.24055       -0.159633    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82695643     iterations=     8 aa     0.596980       -0.533904E-01   -0.312726    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08407128     iterations=    11 aa     -2.26595        -1.06023         1.03999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74153791     iterations=    10 aa     -1.28761       -0.921353       -0.132097    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93592896     iterations=     8 aa     0.529613E-01    0.670647        0.816899    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96519350     iterations=     7 aa    -0.837774        -2.35630        -1.69365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19717118     iterations=     7 aa      1.45157        -1.29299       -0.699133    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.38902013     iterations=     8 aa    -0.521100         1.09947         2.29437    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25224799     iterations=    10 aa      2.25736        0.565987       -0.780924    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.38902013     iterations=     9 aa     -1.11688        -1.92435        0.328394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96781816     iterations=    13 aa     -1.43719       -0.753752        0.873157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98323129     iterations=    11 aa      1.31885        -1.05843       -0.366129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96781816     iterations=    10 aa    -0.154895         2.05973        -2.07554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24004901     iterations=    16 aa      2.36461        0.522389E-01    0.768208    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90712222     iterations=    13 aa     0.380080        -2.84964       -0.489347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96337587     iterations=    14 aa      3.07121        0.836180        0.180981    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.38902013     iterations=     9 aa     0.123199        -2.37797        0.923248    
guidesymopt> BEST orientation guidesym value     -20.38902013     for aa    -0.5211003580         1.099465423         2.294373362     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0271505     RMS=    0.6666124552E-02
guidesymcheck> mean and sd:         0.4651405323        0.3337094527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8131946876        1.8131946876       -3.3279561006
guidesymcheck> mean and sd:         0.4969977645        0.3848649209 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8750294276        2.5995647081       -3.3058740769
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75846 E=    -119.728592089283     steps=  106 RMS= 0.69516E-02 Markov E=    -120.027150498864     t=     4476.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75847 E=    -120.539620023288     steps=  164 RMS= 0.63298E-02 Markov E=    -120.027150498864     t=     4476.3
guidesymopt> initial guidesym value for identity orientation=    -20.01023403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49209643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08526984     iterations=    14 aa    -0.696343        -2.18842        -1.97468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59093321     iterations=     9 aa     0.492974        -1.41012         2.19014    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94044389     iterations=     9 aa     0.839874        -1.96859        0.300939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49209643     iterations=    18 aa     -1.10021       -0.427235         1.90454    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79162479     iterations=    16 aa     0.471826        0.877487        0.567090    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99748326     iterations=     8 aa     0.369570         1.49503         1.46519    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31024847     iterations=    13 aa     0.393609        0.673132        0.655051E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35661139     iterations=    14 aa    -0.668406       -0.571954       -0.132515    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30524139     iterations=    17 aa      1.04703        0.767733E-01     1.36515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40435681     iterations=    16 aa     0.313571         2.48511        0.617571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32827019     iterations=    12 aa     -1.46983        -2.14915        -1.16889    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19856376     iterations=    13 aa     0.100669E-01   -0.277497        -1.25836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49209643     iterations=    18 aa      1.98381       -0.878350        0.307475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34027946     iterations=    19 aa     0.457769        -1.90746       -0.572975    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08526984     iterations=    17 aa    -0.502989         1.49929        -1.37977    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30524139     iterations=    17 aa     -1.09742         1.92151       -0.427866    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99139065     iterations=    13 aa      1.13539        0.371721        -1.93139    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.79162479     iterations=    15 aa     0.919690        0.397004       -0.661858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40817129     iterations=    13 aa      1.15613        0.555577       -0.990513    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46164554     iterations=    12 aa      2.12212        -1.47032       -0.986687    
guidesymopt> BEST orientation guidesym value     -20.79162479     for aa     0.9196904751        0.3970035200       -0.6618576636     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5396200     RMS=    0.6329798253E-02
guidesymcheck> mean and sd:         0.4183101366        0.3227570444 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4538728564        1.4538728564       -3.5647079402
guidesymcheck> mean and sd:         0.4131154510        0.3228660818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6923469723        1.9005517794       -3.6408344195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75848 E=    -120.501516706532     steps=  137 RMS= 0.67817E-02 Markov E=    -120.539620023288     t=     4476.4
guidesymopt> initial guidesym value for identity orientation=    -19.68756883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02256621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86201446     iterations=    17 aa     -1.24661        -2.66654         1.19541    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.04072281     iterations=    14 aa      1.02482        0.262132         2.18640    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33919211     iterations=     6 aa     0.896629       -0.928761         2.67403    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47206040     iterations=    10 aa     0.913816        0.473783       -0.504293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26592698     iterations=    15 aa    -0.746911       -0.863704E-01   -0.694287    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06413809     iterations=    15 aa      1.67181        0.669898        -1.57511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00761084     iterations=     9 aa     0.480086        -1.86150         2.55308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72247158     iterations=     9 aa    -0.374692         1.44008        -1.88756    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36376514     iterations=    15 aa     -2.21274        0.202166         1.06258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12337637     iterations=    15 aa     -2.19627         1.89693        0.895677E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.65298974     iterations=    12 aa     0.984171         1.18245        -1.47189    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76506359     iterations=    21 aa     -1.97420         2.15497       -0.551264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03908010     iterations=    11 aa     0.949255        -1.78909        0.938856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06413809     iterations=    15 aa     0.188222         1.54122        0.562742E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13206547     iterations=     9 aa     -1.21151        -2.33629        -1.03788    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87823383     iterations=    10 aa     -1.59878         1.34768        -1.63119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33919211     iterations=    17 aa     0.400542        -1.00880         1.99768    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.47206040     iterations=     7 aa     -1.05216         1.11317         2.74740    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83547040     iterations=    11 aa    -0.243477        -2.18651        -2.32120    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91765008     iterations=     7 aa      1.32301        0.952402        0.756258    
guidesymopt> BEST orientation guidesym value     -20.47206040     for aa     -1.052158921         1.113174478         2.747404648     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5015167     RMS=    0.6781735318E-02
guidesymcheck> mean and sd:         0.4590497743        0.3372206763 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4599920285        0.3449571627 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.5305429229        2.6215362140       -3.5780952048
      51        1.5998893725        1.7907788525       -3.6442459825
guidesymcheck> suggest replacing atom       51 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75849 E=     -120.5472216194 steps=  102 RMS= 0.65136E-02                               t=     4476.5
guidesymcheck> suggest replacing atom       32 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75850 E=     -120.2577571311 steps=   64 RMS= 0.60205E-02                               t=     4476.5
guidesymcheck> new minimum improves the energy from     -120.5015167     to     -120.5472216    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75851 E=    -119.935612961888     steps=   84 RMS= 0.59499E-02 Markov E=    -120.547221619403     t=     4476.5
guidesymopt> initial guidesym value for identity orientation=    -19.70189084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09758843    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93748674     iterations=     7 aa    -0.119822         1.24672        0.555210    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89864871     iterations=    11 aa    -0.336476        0.407336        0.858165    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.39086330     iterations=     9 aa    -0.553637        0.970601        -2.84645    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.47644351     iterations=    20 aa     -2.26786        0.762819        -1.20275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14913192     iterations=     7 aa     0.462069         1.25810        -1.95898    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13973813     iterations=    15 aa    -0.249944         1.02577        -1.18435    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.47644351     iterations=    30 aa      1.74189        -2.04266         1.52202    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08263593     iterations=     9 aa     0.752937         1.40690       -0.524728    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89864871     iterations=     9 aa      2.66267       -0.870305        0.618120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16983970     iterations=    10 aa    -0.245214       -0.255384        -2.73609    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39086330     iterations=    11 aa      2.23863        -1.34742       -0.870562    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39086330     iterations=    12 aa     0.249451       -0.985065         2.52561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39086330     iterations=    11 aa      2.42214        0.170041       -0.373738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93748674     iterations=     6 aa     0.894822        -1.80911        0.903434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33050479     iterations=     7 aa      1.02131         2.06650        -1.22770    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93748674     iterations=    11 aa     -1.71528        -1.12003        -1.00949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.83689085     iterations=    13 aa    -0.271358        0.636398E-01   -0.462806    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03726298     iterations=    16 aa    -0.147944        0.878476E-01     1.21979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03726298     iterations=    12 aa    -0.103869        0.126219        0.528643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33050479     iterations=    11 aa     -1.09630         1.71919       -0.258282E-01
guidesymopt> BEST orientation guidesym value     -20.47644351     for aa     -2.267861801        0.7628185542        -1.202750381     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5472216     RMS=    0.5949912474E-02
guidesymcheck> mean and sd:         0.4524761456        0.3389645161 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.5104546025        1.5104546025       -3.5715488558
      45        1.5844799539        1.5844799539       -3.6414696599
guidesymcheck> suggest replacing atom       45 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75852 E=     -119.2202735517 steps=   99 RMS= 0.68669E-02                               t=     4476.6
guidesymcheck> suggest replacing atom       32 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75853 E=     -120.2062414176 steps=   80 RMS= 0.79438E-02                               t=     4476.7
guidesymcheck> mean and sd:         0.4835189085        0.3876004271 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75854 E=    -119.166665244757     steps=  113 RMS= 0.77295E-02 Markov E=    -120.547221619403     t=     4476.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75855 E=    -118.341192414258     steps=  209 RMS= 0.64819E-02 Markov E=    -120.547221619403     t=     4476.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75856 E=    -119.592706381195     steps=  168 RMS= 0.60365E-02 Markov E=    -120.547221619403     t=     4477.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75857 E=    -120.600699089578     steps=  105 RMS= 0.61397E-02 Markov E=    -120.547221619403     t=     4477.0
guidesymopt> initial guidesym value for identity orientation=    -19.68057924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11513319    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42542789     iterations=     9 aa     -1.99265         1.88129        -1.70275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28640021     iterations=    10 aa    -0.391351       -0.696683         1.03018    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77154821     iterations=     6 aa     -2.92457       -0.785649       -0.788983    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.42542789     iterations=    21 aa     -1.03622         3.13395        -1.72672    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93046235     iterations=     9 aa      2.60754       -0.269356         1.48204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39283197     iterations=    10 aa     0.382921         2.24509        0.686395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78133750     iterations=     7 aa     0.415116         1.44142         1.23880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81439693     iterations=    11 aa    -0.150603        0.723125        -1.44148    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42542789     iterations=    19 aa    -0.171343        -2.10269        0.737304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05924674     iterations=    10 aa     0.724870        0.755206         2.42801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18049411     iterations=    10 aa    -0.285240E-01    -1.12840        -1.11922    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98892631     iterations=    14 aa    -0.227054       -0.199695E-01    0.155328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92224192     iterations=     9 aa      2.28272        -1.91008       -0.509059    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11513319     iterations=    13 aa    -0.575916        -1.17954        -2.38624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93046235     iterations=     7 aa    -0.583118        0.914325        0.975887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11513319     iterations=    10 aa     0.276509        -1.00369        -1.11583    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.42542789     iterations=     9 aa     0.450842        -2.16631         1.06456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11513319     iterations=    19 aa     -2.24721        0.135865        0.710469    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.42542789     iterations=    17 aa      1.27129       -0.334953E-01    -1.62395    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98892631     iterations=     8 aa    -0.174879       -0.184108         1.59518    
guidesymopt> BEST orientation guidesym value     -20.42542789     for aa     -1.036222327         3.133950470        -1.726722764     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6006991     RMS=    0.6139705357E-02
guidesymcheck> mean and sd:         0.4937437980        0.3957607688 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9217592440        1.9217592440       -3.7474493450
guidesymcheck> mean and sd:         0.4863123373        0.3757494470 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75858 E=    -120.301473149745     steps=   87 RMS= 0.70865E-02 Markov E=    -120.600699089578     t=     4477.1
guidesymopt> initial guidesym value for identity orientation=    -19.62870733    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95244055    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81129690     iterations=     6 aa     -1.17986         1.31225        -1.48355    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.34790908     iterations=    16 aa      1.32733       -0.659396        -2.31373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76644502     iterations=     8 aa     0.182029        0.560501E-02    0.114121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.64704638     iterations=    12 aa     -1.36234         2.31552       -0.736384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.61392078     iterations=     8 aa    -0.706900       -0.784889         1.68615    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01727512     iterations=    18 aa      2.11767        0.914060         1.13327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.57921004     iterations=     8 aa      1.15033        -1.48011        0.474984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32737351     iterations=    10 aa      1.22490       -0.523993        -2.08175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17086444     iterations=    11 aa     -1.07187        0.569757        -2.40259    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27153100     iterations=     9 aa    -0.159028       -0.845394         1.66888    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.34790908     iterations=    10 aa     -2.06941       -0.483860       -0.798899    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01006227     iterations=    12 aa     0.202487         1.09573        -1.52895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71774265     iterations=     9 aa    -0.815600         2.32257        -1.44245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02702533     iterations=     9 aa    -0.187140        0.584110E-01     1.04366    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04411524     iterations=     8 aa     -1.19452         2.67661       -0.249583E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81129690     iterations=    13 aa      1.54995        0.375337        0.170622    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88325564     iterations=     9 aa     0.184034         1.95401        -1.18420    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81129690     iterations=     9 aa      1.20572        -1.35273        -1.46403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32737351     iterations=    23 aa     -2.17208       -0.205323       -0.811773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88325564     iterations=    15 aa     0.649613E-01    -1.45478        -1.18827    
guidesymopt> BEST orientation guidesym value     -20.34790908     for aa     -2.069414155       -0.4838604644       -0.7988989775     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3014731     RMS=    0.7086506083E-02
guidesymcheck> mean and sd:         0.4631459563        0.3370931713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6748459538        1.6748459538       -3.7811152428
guidesymcheck> mean and sd:         0.4788139619        0.3568833735 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75859 E=    -120.237104963225     steps=   64 RMS= 0.65209E-02 Markov E=    -120.301473149745     t=     4477.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75860 E=    -120.580419861715     steps=   59 RMS= 0.75339E-02 Markov E=    -120.301473149745     t=     4477.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.50019602    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.76812999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75864542     iterations=    11 aa     -1.73213        0.330054E-01    -2.33911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.56459371     iterations=     8 aa     -1.50155         1.63415        -1.76845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.59304902     iterations=    12 aa     0.511560        -1.72072       -0.672362E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75864542     iterations=     6 aa     -1.21490         1.62698         1.07161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59979316     iterations=    10 aa     0.535257        0.438061        -1.09256    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -19.87479367     iterations=    14 aa    -0.357335        -1.22590        -2.27141    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.05285366     iterations=     9 aa      1.89195         1.63343         1.38431    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.23497608     iterations=    11 aa    -0.755090       -0.204104       -0.521043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71810576     iterations=     5 aa    -0.354747        0.414198        0.913610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04308572     iterations=    13 aa     0.243779       -0.950111         1.50053    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87479367     iterations=     6 aa    -0.131753E-01     2.38154        -1.05808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.46511489     iterations=     8 aa     -2.04093        -1.67222        0.556673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04308572     iterations=     9 aa     -2.28047         1.61641         1.31897    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.52959161     iterations=     7 aa     -1.99361       -0.136608        -1.60022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94690743     iterations=    12 aa     -1.97186        0.697396        0.799353    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84978436     iterations=     7 aa      1.41538         1.04845        -1.22361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05285366     iterations=    10 aa     -1.12781       -0.273071         1.45381    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84978436     iterations=     9 aa      2.31512        0.122232E-01     2.39115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76923745     iterations=     9 aa     -1.04671        -1.32581         1.18840    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94690743     iterations=     9 aa    -0.395283        -1.23749        -1.58564    
guidesymopt> BEST orientation guidesym value     -20.23497608     for aa    -0.7550899698       -0.2041042839       -0.5210428094     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5804199     RMS=    0.7533910881E-02
guidesymcheck> mean and sd:         0.4739289668        0.3684363109 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4822632983        0.4035938681 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        2.4501553712        3.1729844685       -3.7852907419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75861 E=    -119.590584506419     steps=   75 RMS= 0.63840E-02 Markov E=    -120.580419861715     t=     4477.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75862 E=    -118.992687157860     steps=  101 RMS= 0.75744E-02 Markov E=    -120.580419861715     t=     4477.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75863 E=    -120.275695135954     steps=   75 RMS= 0.71669E-02 Markov E=    -120.580419861715     t=     4477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75864 E=    -119.114127582018     steps=   85 RMS= 0.62648E-02 Markov E=    -120.580419861715     t=     4477.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75865 E=    -120.369904278817     steps=  100 RMS= 0.77399E-02 Markov E=    -120.580419861715     t=     4477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75866 E=    -120.089317398183     steps=   89 RMS= 0.63820E-02 Markov E=    -120.580419861715     t=     4477.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75867 E=    -120.067001217446     steps=  117 RMS= 0.44267E-02 Markov E=    -120.580419861715     t=     4477.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75868 E=    -120.983560773497     steps=   63 RMS= 0.50325E-02 Markov E=    -120.580419861715     t=     4477.7
guidesymopt> initial guidesym value for identity orientation=    -19.92349381    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36014074    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52714703     iterations=    12 aa     -2.55661        -1.13801        0.973365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57056818     iterations=     8 aa     0.315269         1.14271        -1.66475    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28757314     iterations=     7 aa     -2.17635        0.229370        -2.14004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16764053     iterations=    11 aa     -1.01050         1.36300       -0.543360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39964194     iterations=     6 aa     0.743367        0.950042        -1.14368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39964194     iterations=    14 aa      1.55150        0.199252        -2.43722    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68299184     iterations=    25 aa    -0.519887        -1.98800        0.634331    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76940106     iterations=    10 aa    -0.725896        0.345882        -1.76432    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76940106     iterations=    15 aa      2.27197        0.905167       -0.896847E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76940106     iterations=     7 aa      1.08829         2.28224        0.553722    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38864444     iterations=     6 aa     0.158181       -0.193816       -0.197850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23549973     iterations=     9 aa     -1.62213         1.64548        0.749252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68299184     iterations=     6 aa     -2.19925        0.691442        -1.33728    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76940106     iterations=    16 aa    -0.602006        0.756125        -2.60700    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20705956     iterations=    11 aa     -1.11442         1.31136        -1.41832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01871617     iterations=     7 aa     0.145990         1.05176        -2.40860    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52714703     iterations=     8 aa     0.330678         2.56279       -0.676885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38864444     iterations=    12 aa     0.257586       -0.567267E-01     1.13397    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08051068     iterations=    10 aa     -2.24502        -1.65529       -0.217975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07488029     iterations=     8 aa    -0.373665        0.556682         1.50488    
guidesymopt> BEST orientation guidesym value     -20.76940106     for aa    -0.6020062196        0.7561249616        -2.606998300     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9835608     RMS=    0.5032520755E-02
guidesymcheck> mean and sd:         0.4964046971        0.4810181229 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        1.9642890298        1.9642890298       -3.5278186470
      22        2.4857968188        2.4857968188       -3.0030978209
guidesymcheck> suggest replacing atom       22 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75869 E=     -120.1359695170 steps=   56 RMS= 0.68471E-02                               t=     4477.7
guidesymcheck> suggest replacing atom       13 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75870 E=     -119.7413328140 steps=   94 RMS= 0.37424E-02                               t=     4477.8
guidesymcheck> mean and sd:         0.5185059093        0.5497066852 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      45        2.2423784648        3.7984724073       -3.6383026355
      63        2.3105374225        2.8688314705       -3.3913217285
      22        2.7533883554        5.2391851742       -2.7488449706
guidesymcheck> suggest replacing atom       22 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75871 E=     -119.8369344650 steps=   61 RMS= 0.74877E-02                               t=     4477.8
guidesymcheck> suggest replacing atom       45 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75872 E=     -119.8705642537 steps=   96 RMS= 0.70960E-02                               t=     4477.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75873 E=    -119.872849536087     steps=  117 RMS= 0.73430E-02 Markov E=    -120.983560773497     t=     4477.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75874 E=    -119.995865915530     steps=   71 RMS= 0.71234E-02 Markov E=    -120.983560773497     t=     4478.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75875 E=    -119.935100144530     steps=  115 RMS= 0.54484E-02 Markov E=    -120.983560773497     t=     4478.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75876 E=    -120.486036195684     steps=   60 RMS= 0.70077E-02 Markov E=    -120.983560773497     t=     4478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75877 E=    -120.726108361979     steps=   90 RMS= 0.67708E-02 Markov E=    -120.983560773497     t=     4478.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75878 E=    -119.897538188880     steps=  150 RMS= 0.70807E-02 Markov E=    -120.983560773497     t=     4478.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75879 E=    -120.509681823458     steps=  104 RMS= 0.72664E-02 Markov E=    -120.983560773497     t=     4478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75880 E=    -120.983823678815     steps=   72 RMS= 0.62749E-02 Markov E=    -120.983560773497     t=     4478.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75881 E=    -120.627006959839     steps=   89 RMS= 0.49007E-02 Markov E=    -120.983823678815     t=     4478.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75882 E=    -119.672977393001     steps=   95 RMS= 0.61382E-02 Markov E=    -120.983823678815     t=     4478.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75883 E=    -120.166937517187     steps=   77 RMS= 0.72709E-02 Markov E=    -120.983823678815     t=     4478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75884 E=    -119.905134734722     steps=   79 RMS= 0.66872E-02 Markov E=    -120.983823678815     t=     4478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75885 E=    -119.978895152765     steps=   68 RMS= 0.56992E-02 Markov E=    -120.983823678815     t=     4478.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75886 E=    -120.074597628499     steps=   66 RMS= 0.70402E-02 Markov E=    -120.983823678815     t=     4478.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75887 E=    -119.685156826074     steps=   89 RMS= 0.64680E-02 Markov E=    -120.983823678815     t=     4478.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75888 E=    -120.595731835761     steps=   64 RMS= 0.75725E-02 Markov E=    -120.983823678815     t=     4478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75889 E=    -119.372054501018     steps=  142 RMS= 0.78649E-02 Markov E=    -120.983823678815     t=     4478.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75890 E=    -120.466884885173     steps=   95 RMS= 0.78295E-02 Markov E=    -120.983823678815     t=     4478.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75891 E=    -119.924423527601     steps=  100 RMS= 0.73065E-02 Markov E=    -120.983823678815     t=     4478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75892 E=    -118.733301239968     steps=   95 RMS= 0.69851E-02 Markov E=    -120.983823678815     t=     4478.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75893 E=    -119.979344590113     steps=   90 RMS= 0.78865E-02 Markov E=    -120.983823678815     t=     4479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75894 E=    -120.983044796925     steps=   50 RMS= 0.78534E-02 Markov E=    -120.983823678815     t=     4479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75895 E=    -120.227026176618     steps=   92 RMS= 0.76296E-02 Markov E=    -120.983044796925     t=     4479.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75896 E=    -120.181965400441     steps=   74 RMS= 0.74440E-02 Markov E=    -120.983044796925     t=     4479.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75897 E=    -119.937722401223     steps=  104 RMS= 0.63610E-02 Markov E=    -120.983044796925     t=     4479.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75898 E=    -120.170898138463     steps=   90 RMS= 0.71236E-02 Markov E=    -120.983044796925     t=     4479.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75899 E=    -120.164316912814     steps=   93 RMS= 0.71419E-02 Markov E=    -120.983044796925     t=     4479.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75900 E=    -120.049728208080     steps=  106 RMS= 0.71775E-02 Markov E=    -120.983044796925     t=     4479.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75901 E=    -120.695796907845     steps=   66 RMS= 0.64797E-02 Markov E=    -120.983044796925     t=     4479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75902 E=    -119.928885666928     steps=   86 RMS= 0.58601E-02 Markov E=    -120.983044796925     t=     4479.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75903 E=    -119.040272688328     steps=  113 RMS= 0.55860E-02 Markov E=    -120.983044796925     t=     4479.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75904 E=    -120.955011252685     steps=   69 RMS= 0.71057E-02 Markov E=    -120.983044796925     t=     4479.5
guidesymopt> initial guidesym value for identity orientation=    -19.98850362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10231424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01367192     iterations=     7 aa     0.428378        -1.48272       -0.379473    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60446084     iterations=     7 aa    -0.655840       -0.160193       -0.453117    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71811148     iterations=     9 aa    -0.480392         2.35817         1.33139    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30304867     iterations=    10 aa      2.06384        -1.99946        0.212962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22242795     iterations=    20 aa      1.07475        -1.05360        -1.17728    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54476457     iterations=    12 aa    -0.758080       -0.685884        -2.80092    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25232584     iterations=    14 aa    -0.843733        -1.56401         1.53543    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14104360     iterations=     8 aa     0.288818       -0.404909         1.97056    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25164465     iterations=    11 aa     0.154572        0.289404         2.19077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69961566     iterations=    24 aa     0.872102         3.16835         1.81813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67096340     iterations=    14 aa    -0.386557        -1.01910        -2.27703    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54476457     iterations=    11 aa     0.417922       -0.558569       -0.153266E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60972744     iterations=     8 aa    -0.577118         1.32607         1.97918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18589249     iterations=    14 aa      1.26501         1.56446        -1.11882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50145328     iterations=     7 aa     -1.21956         1.94942         1.21735    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17423747     iterations=    15 aa     -2.03374       -0.312165       -0.295052E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30304867     iterations=    10 aa    -0.425034       -0.597982E-01     2.81798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67096340     iterations=    16 aa     0.833385       -0.252214        0.766127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16373908     iterations=    15 aa     -1.92530        0.995867         1.64676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69961566     iterations=    15 aa      2.19801        0.642536         1.37151    
guidesymopt> BEST orientation guidesym value     -20.71811148     for aa    -0.4803924982         2.358171638         1.331393672     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9550113     RMS=    0.7105747235E-02
guidesymcheck> mean and sd:         0.4784582339        0.4553859247 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.7755840754        2.7755840754       -3.6200108409
guidesymcheck> mean and sd:         0.4838981094        0.4130620957 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.2401496344        2.2777578663       -3.7366569228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75905 E=    -119.861457156846     steps=  138 RMS= 0.70936E-02 Markov E=    -120.955011252685     t=     4479.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75906 E=    -120.328953517454     steps=  134 RMS= 0.69846E-02 Markov E=    -120.955011252685     t=     4479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75907 E=    -120.525803899707     steps=   65 RMS= 0.75414E-02 Markov E=    -120.955011252685     t=     4479.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75908 E=    -120.954959363258     steps=   65 RMS= 0.53660E-02 Markov E=    -120.955011252685     t=     4479.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75909 E=    -120.796166329432     steps=   65 RMS= 0.68623E-02 Markov E=    -120.954959363258     t=     4479.8
guidesymopt> initial guidesym value for identity orientation=    -20.00579475    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43611717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67731956     iterations=    11 aa     0.616153       -0.570558       -0.109223    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62103462     iterations=     8 aa    -0.931682         1.22636         2.44775    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93147198     iterations=    12 aa    -0.441659       -0.978926        0.781257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62103462     iterations=    14 aa     0.886714        0.679181       -0.256140    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57632284     iterations=    10 aa     -2.23355       -0.835503       -0.589788    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42688510     iterations=     9 aa     0.116214       -0.221500       -0.636703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62103462     iterations=    10 aa     0.484160         1.02364        0.593241    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68428770     iterations=    14 aa      1.89919       -0.689315        0.587215    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27029444     iterations=     9 aa    -0.145914        0.124232        0.501408    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46646866     iterations=     8 aa      1.57216         1.31343       -0.490192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19676646     iterations=     8 aa     -2.13704        0.418095E-01    -2.01863    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19901843     iterations=    10 aa    -0.973974         2.08688        -1.89240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08162067     iterations=    10 aa     0.239108       -0.380547         1.02431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42688510     iterations=    10 aa    -0.227141       -0.284477        -2.93286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48927360     iterations=     9 aa      1.39346        0.158468        0.259499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18612536     iterations=     8 aa     0.564695        0.167350       -0.359091    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93147198     iterations=     9 aa     -1.17597         2.25110         1.42014    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64262594     iterations=     9 aa     0.637850        0.969640        -1.01863    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68428770     iterations=    13 aa     -1.35008       -0.463987         1.95443    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93147198     iterations=    17 aa     -1.08359         1.00937        -2.56185    
guidesymopt> BEST orientation guidesym value     -20.93147198     for aa     -1.175968615         2.251099898         1.420141670     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7961663     RMS=    0.6862318439E-02
guidesymcheck> mean and sd:         0.4307434397        0.4198079510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3124517518        2.3124517518       -3.5403639053
guidesymcheck> mean and sd:         0.4390560358        0.3965685684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.2313712837        2.5648972513       -3.6484728808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75910 E=    -120.065434573155     steps=  153 RMS= 0.68424E-02 Markov E=    -120.796166329432     t=     4479.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75911 E=    -119.764397877201     steps=   88 RMS= 0.78899E-02 Markov E=    -120.796166329432     t=     4480.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75912 E=    -120.396381798768     steps=   59 RMS= 0.72735E-02 Markov E=    -120.796166329432     t=     4480.0
guidesymopt> initial guidesym value for identity orientation=    -20.04218810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50610734    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41382541     iterations=     8 aa     -1.84648       -0.305573        -2.02838    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58754174     iterations=    12 aa     0.850739E-03   -0.301408        -1.89512    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79067079     iterations=    20 aa    -0.449920         1.09622       -0.613498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08261392     iterations=     8 aa      2.21461       -0.128498       -0.893090    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33172502     iterations=    10 aa     -1.32382         1.15070       -0.529413    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66395009     iterations=    21 aa     -1.08326       -0.658532         1.92785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58381056     iterations=    14 aa    -0.527433       -0.443300        0.487920    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66982303     iterations=    14 aa     0.928504        0.953656E-01     1.47597    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66982303     iterations=     8 aa     0.932962E-01   -0.927219        -1.46457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71785053     iterations=     9 aa      1.19494         2.08961        -1.33454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66982303     iterations=    10 aa     -1.69333         1.55382       -0.570278E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54087941     iterations=    22 aa    -0.145983         2.28837        -1.96544    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33640011     iterations=    14 aa    -0.448897E-01     1.30886       -0.352163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58754174     iterations=    10 aa    -0.872417E-01     2.96981       -0.308223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50610734     iterations=    11 aa     -1.76538         1.45032        0.524963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67992023     iterations=    15 aa     0.134080E-01    0.890237         1.19180    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.08261392     iterations=    11 aa      1.25394        -1.15574         2.89214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71785053     iterations=    12 aa     0.841738       -0.687291        0.397796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71785053     iterations=    17 aa      1.30359        0.657505         2.39190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33640011     iterations=    16 aa     0.739988         1.21952        -1.32542    
guidesymopt> BEST orientation guidesym value     -21.08261392     for aa      2.214612410       -0.1284983679       -0.8930896971     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3963818     RMS=    0.7273517842E-02
guidesymcheck> mean and sd:         0.4224696043        0.4448470532 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.6072589342        2.6072589342       -3.7417894879
guidesymcheck> mean and sd:         0.4191830683        0.3799645831 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0856010000        2.4238310265       -3.6321296326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75913 E=    -120.327688214269     steps=  122 RMS= 0.62242E-02 Markov E=    -120.396381798768     t=     4480.1
guidesymopt> initial guidesym value for identity orientation=    -19.92165634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41541623    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51397465     iterations=    10 aa    -0.661011       -0.168931       -0.314020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43040563     iterations=     7 aa    -0.371009       -0.649567        -2.40932    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15512642     iterations=    21 aa    -0.108269        0.357093        0.608068E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13399183     iterations=     9 aa    -0.363229        -1.92327        -1.91935    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15512642     iterations=    17 aa     -2.82406         1.88547       -0.421863    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48281742     iterations=    12 aa    -0.730041        -1.93658       -0.396354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37112890     iterations=     9 aa      2.22427        0.255442        0.710579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18875682     iterations=    15 aa      1.84308       -0.675611E-01     1.42028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30746128     iterations=     8 aa    -0.948933       -0.210510        -1.60148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02002598     iterations=     9 aa     0.189778E-01   -0.402115        0.569477    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14916378     iterations=     9 aa     -1.54411       -0.384576E-01   -0.432075    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48358880     iterations=    19 aa    -0.310722        -2.14989        0.803467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18875682     iterations=     7 aa    -0.853034         1.24841        0.338753E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87971895     iterations=    10 aa    -0.210217        -1.13601         1.25064    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44711380     iterations=     8 aa     0.156247       -0.287945        -1.07530    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15512642     iterations=    10 aa     0.383719        0.285106        -2.35647    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37112890     iterations=     9 aa    -0.447273        0.955465        -1.13369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23265594     iterations=    10 aa    -0.980057         1.37891         1.21128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15149337     iterations=     7 aa    -0.771124         1.63783        -1.83770    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13399183     iterations=    14 aa    -0.630503        -1.95556        -2.07201    
guidesymopt> BEST orientation guidesym value     -20.87971895     for aa    -0.2102166542        -1.136009278         1.250643070     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3276882     RMS=    0.6224185776E-02
guidesymcheck> mean and sd:         0.4474233435        0.4429735088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        2.6226844412        2.6226844412       -3.5951282989
guidesymcheck> mean and sd:         0.4462673867        0.4875335606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        3.0217006781        3.2663516984       -3.5916046199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75914 E=    -120.296469880529     steps=   85 RMS= 0.54797E-02 Markov E=    -120.327688214269     t=     4480.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.99960956    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32672178    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93033216     iterations=    10 aa    -0.619758         2.30267         1.25002    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64058693     iterations=    13 aa     0.354124         1.29354        -2.37525    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64058693     iterations=    18 aa      2.18906        0.654432        0.894656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36223590     iterations=    15 aa     -1.11047        -2.59620       -0.350913    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54652966     iterations=     7 aa     0.421721        -2.42661        0.786473    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38811201     iterations=    12 aa     0.117567        -1.31324       -0.191358    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65319299     iterations=     8 aa      1.98781        -1.81832       -0.861035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54362681     iterations=    14 aa    -0.942789        0.571571        0.862634    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06654675     iterations=     5 aa     -2.32054         1.86630        0.514554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61737605     iterations=     7 aa      1.99726       -0.400018        0.826158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54362681     iterations=    10 aa      1.63248        -1.32758        0.414237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51427115     iterations=    11 aa     -1.15976         1.14428         2.23256    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61737605     iterations=    13 aa      1.21677         1.22601        -2.52273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36223590     iterations=    15 aa      1.77941        -2.13592        0.215092    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65319299     iterations=     9 aa    -0.542178       -0.449658        0.654411    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82898049     iterations=     9 aa    -0.898050         1.77845       -0.239040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82898049     iterations=     8 aa     0.463365         2.11499        -1.07905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65319299     iterations=    11 aa     0.530051E-01   -0.910568         2.42507    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39043928     iterations=     8 aa     -1.49803        0.514869E-01    0.579801    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64058693     iterations=    12 aa      1.46631        -1.58757       -0.374597    
guidesymopt> BEST orientation guidesym value     -20.93033216     for aa    -0.6197577526         2.302665988         1.250018123     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2964699     RMS=    0.5479686182E-02
guidesymcheck> mean and sd:         0.4441306923        0.4251121158 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.6107617560        2.6107617560       -3.6405232706
guidesymcheck> mean and sd:         0.4634402846        0.4359300808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.6089357171        3.0704230098       -3.6155828710
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75915 E=    -118.286591919268     steps=  123 RMS= 0.75971E-02 Markov E=    -120.296469880529     t=     4480.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75916 E=    -119.764843076381     steps=   95 RMS= 0.58430E-02 Markov E=    -120.296469880529     t=     4480.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75917 E=    -118.664481004837     steps=   77 RMS= 0.69305E-02 Markov E=    -120.296469880529     t=     4480.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75918 E=    -119.278316889004     steps=  147 RMS= 0.77594E-02 Markov E=    -120.296469880529     t=     4480.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75919 E=    -120.078749872954     steps=   88 RMS= 0.61239E-02 Markov E=    -120.296469880529     t=     4480.5
guidesymopt> initial guidesym value for identity orientation=    -20.02367659    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61638391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47450524     iterations=    16 aa     0.506070        -1.44018        -2.58149    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55907950     iterations=    18 aa     0.319267        0.133849         2.31152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35186670     iterations=     7 aa     -1.51098        -1.69824        0.892671    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41813106     iterations=     9 aa     0.387079        -1.72748        0.138492    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32761690     iterations=     8 aa    -0.914573        -2.55136       -0.513163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44962567     iterations=     7 aa     -1.47618        0.407929         1.03236    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62776215     iterations=    11 aa    -0.540050E-03     1.24471        -1.23740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53933971     iterations=    15 aa      1.94883         1.57617        0.358657    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91011066     iterations=     9 aa     -2.13027        -1.32604         1.45614    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63898925     iterations=    12 aa      1.43728        0.192011        0.306273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37068359     iterations=     9 aa    -0.586387         1.31525         1.65060    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61638391     iterations=     8 aa     -1.44853        -2.06358        -1.18415    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98395649     iterations=    11 aa     0.800267         1.95699        0.580744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59865970     iterations=    22 aa    -0.799867        0.393137        -1.41812    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59865970     iterations=    11 aa    -0.757345       -0.297348        0.144652    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98395649     iterations=    19 aa    -0.388047        -1.05524        0.918948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23137830     iterations=    12 aa     0.625958        0.133554       -0.670587    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91011066     iterations=    27 aa     -1.92722        -1.85387         1.59554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36083111     iterations=     9 aa     -1.93211        -1.06207        -1.03821    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44106474     iterations=    11 aa      1.45282        0.941311        0.831803    
guidesymopt> BEST orientation guidesym value     -20.98395649     for aa     0.8002669644         1.956992300        0.5807443322     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0787499     RMS=    0.6123899979E-02
guidesymcheck> mean and sd:         0.4484261414        0.4446310310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.7243431306        2.7243431306       -3.6525017918
guidesymcheck> mean and sd:         0.4059331461        0.3215997839 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.5636495069        1.9276513744       -3.3035273891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75920 E=    -119.841150732422     steps=   99 RMS= 0.70502E-02 Markov E=    -120.078749872954     t=     4480.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75921 E=    -119.301097653537     steps=  234 RMS= 0.78465E-02 Markov E=    -120.078749872954     t=     4480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75922 E=    -119.288299753452     steps=  131 RMS= 0.58535E-02 Markov E=    -120.078749872954     t=     4480.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75923 E=    -118.715773591829     steps=   77 RMS= 0.74515E-02 Markov E=    -120.078749872954     t=     4480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75924 E=    -120.077859039077     steps=   93 RMS= 0.77637E-02 Markov E=    -120.078749872954     t=     4480.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75925 E=    -119.506490808988     steps=  122 RMS= 0.61031E-02 Markov E=    -120.077859039077     t=     4481.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75926 E=    -119.807287507358     steps=  152 RMS= 0.62046E-02 Markov E=    -120.077859039077     t=     4481.1
guidesymopt> initial guidesym value for identity orientation=    -19.88210807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59510465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26418084     iterations=    14 aa      2.46573        -1.51155        0.302632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51545258     iterations=    21 aa      1.93191        0.193400        -1.95065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54151368     iterations=    12 aa      2.43235       -0.600769       -0.531906    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44995599     iterations=     9 aa      2.19766        0.607846         1.41038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54151368     iterations=     9 aa      2.20169         1.03002        0.650240E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56984788     iterations=     5 aa     0.392682         2.38821       -0.854467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13805530     iterations=     9 aa     0.718527         1.45694        0.167007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43309384     iterations=    18 aa     0.328369        0.320866E-01     1.38281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33888406     iterations=    11 aa     -1.48717        -1.36709        -1.33212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29171337     iterations=     7 aa    -0.789380       -0.949179E-01     1.01695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26418084     iterations=    13 aa    -0.301123        0.168915         1.51486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09116056     iterations=     4 aa     -1.92539        0.354422        0.485386E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56984788     iterations=    19 aa    -0.999280       -0.860956        -2.79233    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56984788     iterations=    13 aa      1.02888        0.103370         1.83006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26418084     iterations=     8 aa    -0.407594        0.173357E-01     2.44052    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63301539     iterations=     9 aa      1.13634       -0.186265        -1.61182    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28839996     iterations=     8 aa     -1.44106       -0.237764        -1.72883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51545258     iterations=    10 aa      2.12294       -0.300864        -2.23494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43309384     iterations=     8 aa     -2.29364         1.67083       -0.129620E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44995599     iterations=    12 aa     0.369630         1.32108        -1.66165    
guidesymopt> BEST orientation guidesym value     -20.63301539     for aa      1.136337220       -0.1862653485        -1.611815262     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8072875     RMS=    0.6204606943E-02
guidesymcheck> mean and sd:         0.4846900277        0.3906020970 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        2.3539621017        2.3539621017       -3.6397065959
guidesymcheck> mean and sd:         0.4639154312        0.3150540833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5791571872        2.0889669227       -3.6012217102
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75927 E=    -119.186915032345     steps=  103 RMS= 0.76470E-02 Markov E=    -119.807287507358     t=     4481.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75928 E=    -119.102017598206     steps=   66 RMS= 0.75355E-02 Markov E=    -119.807287507358     t=     4481.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75929 E=    -119.881662819815     steps=   75 RMS= 0.63514E-02 Markov E=    -119.807287507358     t=     4481.3
guidesymopt> initial guidesym value for identity orientation=    -20.00877159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52961963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13361642     iterations=     6 aa     -1.26779         1.96652        0.813616    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.05630276     iterations=    15 aa      2.07370        0.511336       -0.502411    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37856085     iterations=    12 aa      1.52549       -0.419392        -1.23005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52249304     iterations=     9 aa    -0.468965        0.985570        -1.16000    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49667753     iterations=    11 aa      1.57118        0.719594        -1.47328    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52555123     iterations=     9 aa     0.140324       -0.986549        -1.05245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28148872     iterations=    20 aa     -1.24213       -0.573113         1.14506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27409227     iterations=    10 aa      1.55184        -1.62060         1.15243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66150864     iterations=    18 aa     -2.04260         1.97399       -0.114573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42072802     iterations=     8 aa     0.189363        0.361536        -1.54879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28303127     iterations=    15 aa      1.33221        -1.33145        0.894519    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49667753     iterations=     6 aa     -2.23118        0.431854        -2.16647    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35962887     iterations=    10 aa      1.53518       -0.779197         2.37640    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05630276     iterations=    10 aa     -1.88655         2.05908         1.60571    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44385715     iterations=    13 aa     -1.29386        -1.36706         1.19183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33303028     iterations=     9 aa     0.797404        0.108619        -1.98261    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05630276     iterations=     9 aa    -0.900135       -0.538340       -0.222754    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56480660     iterations=    23 aa     -1.64053        -2.83440         1.12106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18950465     iterations=     9 aa    -0.124893        0.403168E-01    -1.65174    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28303127     iterations=     9 aa     0.341291        -1.75744        0.574889E-01
guidesymopt> BEST orientation guidesym value     -21.05630276     for aa    -0.9001348631       -0.5383399776       -0.2227539610     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8816628     RMS=    0.6351430208E-02
guidesymcheck> mean and sd:         0.3862177859        0.3303502813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6783210052        1.6783210052       -3.3808897873
guidesymcheck> mean and sd:         0.3942016917        0.3550769135 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.3312674033        2.6239335017       -3.7069043912
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75930 E=    -119.283753392839     steps=  119 RMS= 0.68213E-02 Markov E=    -119.881662819815     t=     4481.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75931 E=    -119.270699495625     steps=   70 RMS= 0.60250E-02 Markov E=    -119.881662819815     t=     4481.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75932 E=    -118.749109440233     steps=   94 RMS= 0.71304E-02 Markov E=    -119.881662819815     t=     4481.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75933 E=    -119.363222426148     steps=  123 RMS= 0.72632E-02 Markov E=    -119.881662819815     t=     4481.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75934 E=    -119.269247484911     steps=  123 RMS= 0.74259E-02 Markov E=    -119.881662819815     t=     4481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75935 E=    -119.733266640916     steps=   86 RMS= 0.68656E-02 Markov E=    -119.881662819815     t=     4481.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75936 E=    -119.525604874416     steps=  124 RMS= 0.77107E-02 Markov E=    -119.881662819815     t=     4481.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75937 E=    -120.015069989939     steps=   68 RMS= 0.65617E-02 Markov E=    -119.881662819815     t=     4481.8
guidesymopt> initial guidesym value for identity orientation=    -19.94121870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39508450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12482564     iterations=    23 aa     -1.41692         1.48379         1.92029    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47437505     iterations=     9 aa    -0.135338       -0.427994        -2.61964    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51323817     iterations=    10 aa     -1.90041         1.10406        0.343491    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39508450     iterations=    21 aa      2.42628         1.26034         1.17939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90978074     iterations=     9 aa     -1.77017       -0.520538         1.85673    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43302297     iterations=    12 aa      1.60279        -1.30785       -0.114696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19460901     iterations=     7 aa    -0.669803         1.02778         1.40015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49110258     iterations=     7 aa     -1.48124         2.57512         1.06836    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47437505     iterations=    13 aa     0.269423       -0.189947       -0.123957    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98932315     iterations=    13 aa     0.716456        -1.23924         2.48567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19460901     iterations=    10 aa     -1.25947        0.701140         2.21493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62315619     iterations=    41 aa    -0.841003         1.22891         2.38620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20951618     iterations=    11 aa     0.946288        0.578908        0.346591    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44590494     iterations=    11 aa    -0.934591         1.39204         1.17655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62315619     iterations=    24 aa      1.17123        -2.14949         1.43471    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62315619     iterations=    21 aa     -1.54399        -1.33936       -0.984728E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07709532     iterations=    14 aa    -0.218319         1.79991        -1.24583    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98932315     iterations=    13 aa      2.24448       -0.335616       -0.952448    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62315619     iterations=    29 aa      3.01426       -0.977968         1.73583    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47437505     iterations=    10 aa    -0.556017         2.84346       -0.354138    
guidesymopt> BEST orientation guidesym value     -20.98932315     for aa     0.7164558880        -1.239236386         2.485674988     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0150700     RMS=    0.6561652794E-02
guidesymcheck> mean and sd:         0.3816287507        0.3190360884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5103615045        1.5103615045       -3.5116362522
guidesymcheck> mean and sd:         0.3892813155        0.3379309634 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7492151496        2.0021747969       -3.6204530010
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75938 E=    -120.014305442357     steps=   77 RMS= 0.79323E-02 Markov E=    -120.015069989939     t=     4481.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75939 E=    -119.520133188531     steps=   99 RMS= 0.74276E-02 Markov E=    -120.014305442357     t=     4481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75940 E=    -120.014716224560     steps=   59 RMS= 0.67453E-02 Markov E=    -120.014305442357     t=     4481.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75941 E=    -120.031621515212     steps=  145 RMS= 0.76748E-02 Markov E=    -120.014716224560     t=     4482.0
guidesymopt> initial guidesym value for identity orientation=    -19.80412412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20366554    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59769909     iterations=    15 aa    -0.746938        0.890232         2.56497    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03026896     iterations=     8 aa      1.23081         1.22536        0.761771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13833584     iterations=     8 aa      1.28139        0.710670        0.920013    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27022109     iterations=    15 aa    -0.849947       -0.334182         1.82044    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.75587893     iterations=     7 aa    -0.637102        0.533952        -1.14428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13833584     iterations=     8 aa    -0.701243         1.96223        -1.62185    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20326830     iterations=    12 aa    -0.795403        0.737658       -0.283521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26890653     iterations=    16 aa     0.915606        0.263293         2.37374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16323372     iterations=    13 aa     -2.18557        0.377103        -2.16084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13833584     iterations=     8 aa     0.648172         1.63634         1.97771    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20326830     iterations=     9 aa      2.16557        0.369209        0.907128    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93431044     iterations=    10 aa     -1.53708        0.347137         1.89684    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17519548     iterations=    15 aa      1.05278        0.894642        -2.76316    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19334546     iterations=    19 aa      2.29816        -1.55812        -1.34129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08937087     iterations=    12 aa    -0.194925       -0.364993        -2.60331    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17778014     iterations=     9 aa      1.98931         1.79207        -1.58767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68214437     iterations=    19 aa     -1.28025        -1.91139        -2.10159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77497342     iterations=     9 aa     -1.32476         1.97253       -0.619359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13833584     iterations=    18 aa      1.04624        -1.10819        -1.24864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08937087     iterations=     8 aa     0.338048        0.291375         2.88378    
guidesymopt> BEST orientation guidesym value     -20.59769909     for aa    -0.7469383066        0.8902321858         2.564974618     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0316215     RMS=    0.7674758139E-02
guidesymcheck> mean and sd:         0.4842160340        0.4061263583 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4522113604        0.3574774114 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75942 E=    -119.780475204466     steps=  199 RMS= 0.74474E-02 Markov E=    -120.031621515212     t=     4482.1
guidesymopt> initial guidesym value for identity orientation=    -19.63801626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42082286    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84933693     iterations=    15 aa     0.820925       -0.280385        -2.63368    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80952569     iterations=    10 aa     -1.42411       -0.996022        -1.78943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02101417     iterations=    11 aa    -0.740329E-01    0.218874         1.66845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.81209614     iterations=    14 aa      1.05738         1.01696        0.397395    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35940842     iterations=     9 aa      1.35890        0.190545         1.65103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02300099     iterations=    11 aa      1.44519        0.760779        0.455059    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02101417     iterations=    10 aa    -0.215271        0.187688         2.71732    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.42082286     iterations=    11 aa     0.849706        -2.33519         1.14226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62214423     iterations=     9 aa     -2.14684       -0.275822        0.682236E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35940842     iterations=    12 aa     -1.89920        0.642054        0.641546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33603571     iterations=    17 aa     -1.07450         2.29760         1.05001    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02101417     iterations=    13 aa      2.19901        -2.14713        0.305410    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.42082286     iterations=    14 aa      2.87387        -1.22468         1.49852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68682889     iterations=    17 aa     0.536170       -0.340337        -1.77047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35940842     iterations=     8 aa     -1.79156        0.846140        0.493413    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75373858     iterations=     8 aa     -1.06665       -0.504903        -2.60808    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.82735958     iterations=    12 aa     0.178924        0.646881        -2.39784    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04926874     iterations=     8 aa     -1.30755         2.72097        0.735099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68682889     iterations=    12 aa     0.438014        0.353091        0.648037    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65254427     iterations=     9 aa      2.47840       -0.555763         1.97016    
guidesymopt> BEST orientation guidesym value     -20.42082286     for aa      2.873874753        -1.224684687         1.498515948     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7804752     RMS=    0.7447359815E-02
guidesymcheck> mean and sd:         0.4305178635        0.3398895405 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.8025639837        1.8025639837       -3.0630195714
guidesymcheck> mean and sd:         0.4303294736        0.3200041035 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5131822490        1.5776715433       -3.2035998152
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75943 E=    -118.807747751234     steps=  126 RMS= 0.44751E-02 Markov E=    -119.780475204466     t=     4482.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75944 E=    -119.050287643336     steps=  101 RMS= 0.72892E-02 Markov E=    -119.780475204466     t=     4482.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75945 E=    -119.530051420183     steps=   92 RMS= 0.68377E-02 Markov E=    -119.780475204466     t=     4482.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75946 E=    -119.492542804119     steps=   70 RMS= 0.61479E-02 Markov E=    -119.780475204466     t=     4482.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75947 E=    -120.379257947289     steps=  117 RMS= 0.74419E-02 Markov E=    -119.780475204466     t=     4482.5
guidesymopt> initial guidesym value for identity orientation=    -20.27428514    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90248336    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78987723     iterations=    18 aa    -0.910090       -0.308353       -0.868597    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90248336     iterations=    13 aa     -1.99410       -0.919556       -0.453258    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75564746     iterations=    13 aa     -1.13842        0.298925        0.977882    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31621995     iterations=    12 aa    -0.635788        0.373111        -1.61348    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69383849     iterations=    14 aa     0.284173         2.49035       -0.911662    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49685944     iterations=    21 aa     0.184528        -1.23347        -1.13370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78987723     iterations=    10 aa     -1.00187       -0.862243E-01    -1.31009    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78987723     iterations=    11 aa      1.95922         1.07154       -0.325653    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69383849     iterations=    19 aa     0.862237       -0.166087         1.01158    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46053030     iterations=    11 aa     0.178823         2.16294        -1.26469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18508859     iterations=    15 aa    -0.583741        -1.24366        0.422493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58010173     iterations=    11 aa     0.230889       -0.667255E-01   -0.636822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78987723     iterations=    14 aa     0.465321        -1.07004         2.15990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69383849     iterations=    24 aa    -0.106706         2.44175       -0.779488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78987723     iterations=    14 aa    -0.241440         2.37753        0.918678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75564746     iterations=    14 aa      1.31411         1.12112        -2.73946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19389909     iterations=    11 aa      1.95086        0.915701        -1.79744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07842310     iterations=    11 aa     -1.90123       -0.664059        -1.33628    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69383849     iterations=    12 aa     0.928755        0.641473         2.46275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33871480     iterations=     8 aa     0.614453         1.30601       -0.978954    
guidesymopt> BEST orientation guidesym value     -20.90248336     for aa     -1.994104760       -0.9195557883       -0.4532581621     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3792579     RMS=    0.7441932821E-02
guidesymcheck> mean and sd:         0.4455381917        0.3104683833 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4626370003        0.3509017984 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75948 E=    -120.420615386799     steps=   87 RMS= 0.79653E-02 Markov E=    -120.379257947289     t=     4482.6
guidesymopt> initial guidesym value for identity orientation=    -20.28973966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83066649    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17229858     iterations=    12 aa     0.788795        -1.21497        0.617454    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83066649     iterations=    13 aa      2.33397        0.201894       -0.753256    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69783938     iterations=     8 aa      1.88004         1.95450         1.67504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22631884     iterations=     8 aa    -0.863877        -2.09798       -0.588069    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27049560     iterations=    11 aa      1.33397       -0.324397       -0.731982    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83066649     iterations=    12 aa     -1.06041        0.294871        -1.96368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69235020     iterations=     8 aa     0.899113        0.829561         2.72480    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83066649     iterations=     9 aa      2.40142       -0.252597       -0.932893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49974497     iterations=    13 aa     -3.01931        0.961860       -0.211416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05567357     iterations=     6 aa     -2.38489        0.659042         1.32047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54466916     iterations=    22 aa     0.284714        -1.15187       -0.863575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23800010     iterations=    15 aa     0.636624         1.92210         1.42138    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83066649     iterations=    10 aa    -0.869845       -0.353554       -0.766282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39827451     iterations=     8 aa     -1.40037        -1.13311         1.09358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54466916     iterations=    10 aa      1.33304        0.741446         2.31010    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88368478     iterations=    25 aa     -1.68419        -1.35074       -0.176334    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18926963     iterations=    15 aa     0.989540        -1.56370        0.261652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83066649     iterations=    10 aa      2.24251        0.517022       -0.612956    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88368478     iterations=    11 aa     0.907688        0.442456       -0.686285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83066649     iterations=    15 aa    -0.103345       -0.975408         1.23281    
guidesymopt> BEST orientation guidesym value     -20.88368478     for aa     -1.684186876        -1.350742232       -0.1763340043     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4206154     RMS=    0.7965308563E-02
guidesymcheck> mean and sd:         0.4488967595        0.3155597221 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4118641511        1.4118641511       -3.6891244472
guidesymcheck> mean and sd:         0.4627728062        0.3538440807 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75949 E=    -119.552173492426     steps=   99 RMS= 0.70132E-02 Markov E=    -120.420615386799     t=     4482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75950 E=    -118.416159375880     steps=  126 RMS= 0.59630E-02 Markov E=    -120.420615386799     t=     4482.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75951 E=    -120.420633555271     steps=   61 RMS= 0.79884E-02 Markov E=    -120.420615386799     t=     4482.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75952 E=    -119.827677806313     steps=   95 RMS= 0.78061E-02 Markov E=    -120.420633555271     t=     4482.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75953 E=    -120.418106038872     steps=   62 RMS= 0.60486E-02 Markov E=    -120.420633555271     t=     4482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75954 E=    -119.974026870847     steps=   72 RMS= 0.71959E-02 Markov E=    -120.418106038872     t=     4482.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75955 E=    -119.944649892594     steps=   97 RMS= 0.74304E-02 Markov E=    -120.418106038872     t=     4483.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75956 E=    -120.606239172359     steps=  112 RMS= 0.78442E-02 Markov E=    -120.418106038872     t=     4483.0
guidesymopt> initial guidesym value for identity orientation=    -20.54453299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99020638    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59500703     iterations=    10 aa      1.25747        -2.27490        -1.34300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82159334     iterations=    21 aa      1.64522       -0.358389       -0.555278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45888715     iterations=    11 aa     0.935526         2.00864       -0.569168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89866643     iterations=    14 aa     0.247852        0.182329E-01    -3.06418    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61507682     iterations=     7 aa     -2.45730       -0.732878        -1.92186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90100395     iterations=    23 aa    -0.572595        0.703063       -0.316586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90100395     iterations=    15 aa      1.95520        -1.10930        0.217740    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25721261     iterations=    12 aa    -0.617251         1.04539         2.22023    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78802339     iterations=    12 aa    -0.853025       -0.237313E-01    0.804995    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89866643     iterations=    13 aa     -2.83190         1.52402       -0.224475    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.25721261     iterations=    14 aa    -0.629410        -2.13765        0.452795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.99020638     iterations=    19 aa     -2.46241       -0.667406        0.958217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99020638     iterations=     9 aa     -1.64136         1.63360       -0.181382E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95581529     iterations=    12 aa      1.84125         1.03348       -0.745883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52247045     iterations=     7 aa     0.449051        -1.61447        0.604214    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25721261     iterations=    12 aa      1.13646       -0.336679        -2.11781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95581529     iterations=     8 aa      1.56879         1.34237       -0.508453    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89866643     iterations=    13 aa     0.203782E-01    0.161220       -0.330029    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.34413500     iterations=     7 aa    -0.621162       -0.719446        0.796390E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99020638     iterations=    21 aa     -2.31998        0.528599        0.537021    
guidesymopt> BEST orientation guidesym value     -21.34413500     for aa    -0.6211621599       -0.7194458843        0.7963896046E-02 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6062392     RMS=    0.7844171188E-02
guidesymcheck> mean and sd:         0.4245407350        0.3210075932 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5213001661        1.5213001661       -3.5706173352
guidesymcheck> mean and sd:         0.4364442714        0.3415878414 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75957 E=    -119.875100922469     steps=  119 RMS= 0.77085E-02 Markov E=    -120.606239172359     t=     4483.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75958 E=    -119.447876392205     steps=  163 RMS= 0.67353E-02 Markov E=    -120.606239172359     t=     4483.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75959 E=    -119.287721738645     steps=   82 RMS= 0.71957E-02 Markov E=    -120.606239172359     t=     4483.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75960 E=    -120.592166667538     steps=   68 RMS= 0.79662E-02 Markov E=    -120.606239172359     t=     4483.3
guidesymopt> initial guidesym value for identity orientation=    -20.56043136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10698162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58919193     iterations=     6 aa    -0.648598       -0.143824        0.959261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86902360     iterations=    23 aa      2.61563         1.84436        0.233935    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45123658     iterations=     9 aa      2.07261         1.35677        -1.07544    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86815683     iterations=    22 aa      1.24416        -1.68818       -0.187377    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41393228     iterations=    14 aa      2.39542       -0.570584        -1.09275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49186448     iterations=    10 aa     -1.72535       -0.490596        -1.63871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79060410     iterations=    13 aa     0.939636       -0.725225        0.206674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86285162     iterations=     8 aa    -0.946977        -1.32908         1.31525    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.25859826     iterations=     8 aa    -0.574203E-01    -2.33874        0.691815    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49186448     iterations=    10 aa      1.21471         1.17121       -0.882111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25859826     iterations=    23 aa     -1.83582        -1.31376       -0.286754    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41393228     iterations=    13 aa     0.231651         2.28291        0.701092    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.41393228     iterations=     6 aa    -0.986513E-01     2.34034        0.844440    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90128767     iterations=    20 aa      1.21633        -1.90774       -0.283581    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10698162     iterations=    15 aa      1.20243         2.39527        -1.09628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06095154     iterations=     9 aa     -2.04325       -0.141684        0.672160    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55009515     iterations=    12 aa    -0.466166         1.36052         1.03692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86285162     iterations=     8 aa     0.883799         1.65629         1.40229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25859826     iterations=    11 aa      2.11164        -1.84275         1.35278    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86285162     iterations=     9 aa     -1.00092         1.43910        -1.69795    
guidesymopt> BEST orientation guidesym value     -21.41393228     for aa    -0.9865131624E-01     2.340339439        0.8444400925     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5921667     RMS=    0.7966193445E-02
guidesymcheck> mean and sd:         0.4320436009        0.3540991678 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4053999138        0.3107041232 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75961 E=    -119.700544180331     steps=  191 RMS= 0.56569E-02 Markov E=    -120.592166667538     t=     4483.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75962 E=    -119.930031435361     steps=   75 RMS= 0.68041E-02 Markov E=    -120.592166667538     t=     4483.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75963 E=    -120.788654094718     steps=  104 RMS= 0.72218E-02 Markov E=    -120.592166667538     t=     4483.5
guidesymopt> initial guidesym value for identity orientation=    -20.46432431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85892684    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89033872     iterations=    10 aa     0.538595         1.83459         1.62238    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99456622     iterations=    12 aa     -1.67909        -1.55001       -0.146155    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.15123505     iterations=    18 aa      1.11145         1.87917        0.178003    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89033872     iterations=    13 aa     0.880788         1.56754         1.31311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56934063     iterations=    20 aa     0.454734E-01     1.50232       -0.248439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46294890     iterations=     9 aa      1.65469        0.110315         2.07347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49787312     iterations=     7 aa     -1.53822        0.117124        -1.54069    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99456622     iterations=    11 aa      1.53956        -2.17997         1.18065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99456622     iterations=    10 aa    -0.897642        0.870403         2.71400    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86910282     iterations=     7 aa     -1.57575         1.77333         1.35151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46294890     iterations=     7 aa     0.950942         1.78017        -1.17074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27378030     iterations=    11 aa      2.19504        -1.29712       -0.593308    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76159640     iterations=    18 aa      1.66495         2.83261        0.177334    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95761586     iterations=     6 aa     -2.40098        -1.14407         1.08252    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00042475     iterations=    15 aa     0.658864       -0.955736       -0.848732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85892684     iterations=    14 aa    -0.643355E-01    0.975609        -1.53222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89033872     iterations=     8 aa    -0.530140        -1.71701         1.67258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61672082     iterations=     8 aa     -2.08396        -1.07476         1.46534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72401686     iterations=    13 aa     -1.35894       -0.490765         1.99434    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38760142     iterations=    11 aa    -0.849356        0.933435        0.552444    
guidesymopt> BEST orientation guidesym value     -21.15123505     for aa      1.111447167         1.879167078        0.1780029648     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7886541     RMS=    0.7221834889E-02
guidesymcheck> mean and sd:         0.4249591115        0.2968723453 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4117708226        0.2890284174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.3647795137        1.8358808551       -3.5732151625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75964 E=    -119.791713643725     steps=  115 RMS= 0.79863E-02 Markov E=    -120.788654094718     t=     4483.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75965 E=    -120.784787800340     steps=   61 RMS= 0.76521E-02 Markov E=    -120.788654094718     t=     4483.7
guidesymopt> initial guidesym value for identity orientation=    -20.44108779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92866095    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92866095     iterations=    14 aa    -0.916623       -0.798199         2.35700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88676427     iterations=     9 aa     -1.50407        0.499391       -0.811052    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70520512     iterations=     8 aa     0.251140        0.810512E-01    -1.34122    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98611447     iterations=    14 aa     -2.05685       -0.907432         1.11486    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.28412997     iterations=    17 aa      1.23270        -3.02345        -1.50490    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33760103     iterations=     9 aa      1.29885         1.01338        -2.17585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70520512     iterations=    16 aa    -0.121619        0.265205         2.01707    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79066594     iterations=    41 aa    -0.399283        -1.10914        -2.49901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34868301     iterations=     7 aa      2.12743       -0.425516        -2.05832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35071643     iterations=     6 aa    -0.235205         1.96983       -0.172239E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92866095     iterations=    11 aa    -0.589924        0.725991       -0.571452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95403926     iterations=    14 aa      2.28989        -1.73516         1.30556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32691948     iterations=     8 aa      1.80393       -0.815293E-01     1.63518    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45522849     iterations=     6 aa     -1.81991         2.20484       -0.376975E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91977233     iterations=    13 aa     -2.35405        0.919644        -1.25912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91977233     iterations=    12 aa     -1.95699         2.08912        -1.50792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98611447     iterations=    19 aa     -1.94224        0.645979        0.249930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82968450     iterations=     7 aa     -1.65900       -0.518865        0.518745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64548699     iterations=    10 aa      2.00221       -0.581426        -1.00300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73180578     iterations=    12 aa     -2.47876       -0.914508E-01     1.00412    
guidesymopt> BEST orientation guidesym value     -21.28412997     for aa      1.232697276        -3.023445976        -1.504902042     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7847878     RMS=    0.7652051580E-02
guidesymcheck> mean and sd:         0.4090298408        0.2936899450 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4002946168        1.4002946168       -3.7226927915
guidesymcheck> mean and sd:         0.4015158899        0.2913590775 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6520508029        2.3824187035       -3.5787994193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75966 E=    -119.201479766025     steps=  101 RMS= 0.69134E-02 Markov E=    -120.784787800340     t=     4483.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75967 E=    -119.480579729919     steps=  105 RMS= 0.75408E-02 Markov E=    -120.784787800340     t=     4483.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75968 E=    -118.956448469148     steps=  129 RMS= 0.76662E-02 Markov E=    -120.784787800340     t=     4483.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75969 E=    -120.169049294634     steps=   70 RMS= 0.59649E-02 Markov E=    -120.784787800340     t=     4484.0
guidesymopt> initial guidesym value for identity orientation=    -20.45220947    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98818753    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94751607     iterations=    11 aa     0.145845        -2.42228       -0.968228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51839318     iterations=    15 aa     0.935694         1.54266        -1.05937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68321982     iterations=     7 aa    -0.217340        -1.40401         1.60477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91348974     iterations=    15 aa     -2.36030       -0.951559         1.05584    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32071499     iterations=     9 aa    -0.731377         2.28305         1.06496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01108856     iterations=    11 aa     -2.36164         1.50562        -1.51008    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43119723     iterations=     5 aa      1.17578        -2.40421       -0.133852    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91026180     iterations=     6 aa      1.53709        0.473108        0.212373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82494478     iterations=     9 aa    -0.904172        0.734844        0.220854    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91348974     iterations=    14 aa     0.763222       -0.432766        0.373759    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01108856     iterations=    25 aa     -1.85061        -1.19492       -0.540883    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52779328     iterations=     9 aa      1.89613       -0.599091        -2.44412    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98818753     iterations=    10 aa    -0.919231       -0.262271         1.71667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91348974     iterations=    13 aa     -2.18657        0.726597        0.412780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01108856     iterations=     6 aa      1.62570        -1.91868         1.27817    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94751607     iterations=    19 aa      2.24707        0.955266        0.997263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07974569     iterations=     8 aa    -0.536441         2.13842        0.776060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97615753     iterations=    12 aa    -0.599554        -1.44802        -2.53422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58453199     iterations=     7 aa    -0.316046         1.80762       -0.294589    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32071499     iterations=     8 aa     0.684640         2.08682        0.416173    
guidesymopt> BEST orientation guidesym value     -21.32071499     for aa    -0.7313765856         2.283053166         1.064960152     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1690493     RMS=    0.5964940695E-02
guidesymcheck> mean and sd:         0.4230925119        0.3024698955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4092107735        1.4092107735       -3.7466439888
guidesymcheck> mean and sd:         0.4084510669        0.2855651421 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.6201748030        2.5507277314       -3.5880046453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75970 E=    -119.181617914936     steps=   97 RMS= 0.67931E-02 Markov E=    -120.169049294634     t=     4484.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75971 E=    -119.829471403720     steps=   94 RMS= 0.68969E-02 Markov E=    -120.169049294634     t=     4484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75972 E=    -119.321226149202     steps=   85 RMS= 0.69715E-02 Markov E=    -120.169049294634     t=     4484.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75973 E=    -120.184070773913     steps=   89 RMS= 0.66703E-02 Markov E=    -120.169049294634     t=     4484.2
guidesymopt> initial guidesym value for identity orientation=    -20.36514607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83758622    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28971205     iterations=    11 aa    -0.920496       -0.224190        0.491892    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48593900     iterations=     8 aa    -0.125539         1.69341        -2.02975    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61771465     iterations=     9 aa    -0.958292E-01    -2.05012         1.98126    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91005347     iterations=    15 aa    -0.177407        0.988724        -1.57749    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90202918     iterations=    17 aa     0.279759         2.48504       -0.907549    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61771465     iterations=     6 aa      1.51972       -0.535017       -0.780681    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03350424     iterations=     9 aa      1.05759        0.105411        -1.29841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90202918     iterations=    28 aa    -0.745924         2.23741       -0.517764    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48593900     iterations=    12 aa      1.71422       -0.548238       -0.931011E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98384543     iterations=    11 aa     0.362231        0.937232        0.191407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83758622     iterations=    11 aa    -0.201887        -2.94803       -0.221491E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73616668     iterations=    11 aa     -1.29288       -0.436261         1.99396    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83758622     iterations=    15 aa     0.237081        0.636324E-01    -2.48724    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34026529     iterations=     8 aa     -1.02626        -1.93950        -1.16096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56715908     iterations=    32 aa     0.125127       -0.250488        -2.13237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91005347     iterations=    20 aa    -0.927979        0.443757E-01    0.918084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38650146     iterations=    21 aa      2.24405       -0.791434         1.54247    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83758622     iterations=     9 aa     -2.27511        -1.96269       -0.201483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91005347     iterations=    12 aa     0.416863        -2.37764       -0.873777    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73616668     iterations=     9 aa    -0.602033        0.942658       -0.336426    
guidesymopt> BEST orientation guidesym value     -21.03350424     for aa      1.057593267        0.1054109485        -1.298406789     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1840708     RMS=    0.6670285585E-02
guidesymcheck> mean and sd:         0.5234924356        0.3631982732 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5045915919        0.3299697226 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75974 E=    -118.656992701918     steps=   96 RMS= 0.73853E-02 Markov E=    -120.184070773913     t=     4484.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75975 E=    -119.403645272654     steps=  153 RMS= 0.67024E-02 Markov E=    -120.184070773913     t=     4484.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75976 E=    -119.719114481268     steps=  153 RMS= 0.62946E-02 Markov E=    -120.184070773913     t=     4484.5
guidesymopt> initial guidesym value for identity orientation=    -20.47380893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19933233    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.19933233     iterations=    21 aa     -2.12899         1.54946        -1.36416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56915183     iterations=     9 aa      1.06669         2.36187        -1.52993    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34450997     iterations=     8 aa     -1.72814        0.814656         2.16329    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.21543366     iterations=    24 aa     0.329271       -0.784584       -0.775636    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14645063     iterations=    10 aa    -0.591081E-01     2.45883        0.920422    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52506639     iterations=    17 aa      1.04319       -0.935409        -1.09548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55223617     iterations=    15 aa    -0.550925        0.606608        0.688446    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57879397     iterations=     9 aa    -0.220594E-01   -0.338943         3.11265    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21543366     iterations=    14 aa    -0.854910       -0.919027        -2.85597    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22619879     iterations=    10 aa    -0.818263        0.861457        -1.44680    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21543366     iterations=     9 aa     -1.71693         1.55082        0.271025E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.19933233     iterations=    22 aa     -2.33298        0.325792       -0.966285    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.14645063     iterations=    31 aa    -0.955262        0.575647        -2.22951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55031006     iterations=    11 aa    -0.126332        0.454354E-01     2.86385    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77891006     iterations=    12 aa    -0.620720        0.856430       -0.191914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55031006     iterations=    12 aa     -2.64630         1.75027       -0.137010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45344253     iterations=    13 aa    -0.696864        0.931595        0.622244    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21543366     iterations=    12 aa     -2.36385        0.373968        0.597644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34450997     iterations=    10 aa     0.289759        -1.72813        0.645495    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.21543366     iterations=    15 aa     -2.35882        -1.22937         1.10622    
guidesymopt> BEST orientation guidesym value     -21.21543366     for aa     -1.716928021         1.550824443        0.2710251358E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7191145     RMS=    0.6294610285E-02
guidesymcheck> mean and sd:         0.4178331130        0.3388384349 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.4913790080        1.4913790080       -3.4559508205
      22        1.6925498574        1.6925498574       -3.4244376827
guidesymcheck> suggest replacing atom       22 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75977 E=     -118.6524558205 steps=   58 RMS= 0.55512E-02                               t=     4484.6
guidesymcheck> suggest replacing atom       14 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      75978 E=     -119.0839330301 steps=   91 RMS= 0.67933E-02                               t=     4484.6
guidesymcheck> mean and sd:         0.4183507822        0.3338562206 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5446788734        3.2372287308       -3.2602144740
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75979 E=    -118.582501161497     steps=  149 RMS= 0.60492E-02 Markov E=    -119.719114481268     t=     4484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75980 E=    -119.207924275773     steps=   94 RMS= 0.78413E-02 Markov E=    -119.719114481268     t=     4484.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75981 E=    -118.727786634782     steps=  118 RMS= 0.69342E-02 Markov E=    -119.719114481268     t=     4484.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75982 E=    -119.795076675706     steps=   84 RMS= 0.56225E-02 Markov E=    -119.719114481268     t=     4484.9
guidesymopt> initial guidesym value for identity orientation=    -20.57516836    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13635531    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76599528     iterations=    19 aa     -1.40428         2.25897         1.13764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86756111     iterations=    26 aa      2.19925         1.35943         1.25103    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61110194     iterations=    17 aa     -1.14693         2.94278        0.184502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52949777     iterations=     8 aa      2.04877       -0.303775         2.10514    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61312060     iterations=    11 aa     -2.06988         2.38340       -0.139173    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42233127     iterations=    10 aa     -1.80986       -0.533264        0.491050    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96013075     iterations=    17 aa    -0.646023       -0.955119        -2.57720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76599528     iterations=    33 aa     0.361230         2.33742        0.558049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55511306     iterations=     6 aa     -1.79552         2.03758        0.957169    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76599528     iterations=    11 aa    -0.900884       -0.148226        -1.31184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24631157     iterations=    12 aa    -0.395998         1.61107         1.66535    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13635531     iterations=    21 aa     0.350325        -2.38510         1.06983    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13635531     iterations=    19 aa     -2.31057        0.178925       -0.864438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42233127     iterations=     9 aa      1.19837       -0.519142       -0.582189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63626329     iterations=    11 aa      1.73465        0.877491        0.537866E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52949777     iterations=     7 aa      1.13297         1.27962        -1.08564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96013075     iterations=     7 aa     0.647482       -0.521228        0.171255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42559685     iterations=    14 aa      1.10585        -1.46494        -1.18926    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49616981     iterations=    11 aa     -2.69879        0.345877       -0.508245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63626329     iterations=     8 aa     -1.17396       -0.272577       -0.350108    
guidesymopt> BEST orientation guidesym value     -21.13635531     for aa    -0.9658036553         1.104816130         2.791385717     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7950767     RMS=    0.5622497451E-02
guidesymcheck> mean and sd:         0.4585080890        0.3599752370 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8089150066        1.8089150066       -3.4270610247
guidesymcheck> mean and sd:         0.4794023343        0.4041238664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.9948472669        1.9998659166       -3.1771841489
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75983 E=    -119.600687599038     steps=  139 RMS= 0.62096E-02 Markov E=    -119.795076675706     t=     4485.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75984 E=    -119.003997962201     steps=  131 RMS= 0.78982E-02 Markov E=    -119.795076675706     t=     4485.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75985 E=    -120.127193835155     steps=  103 RMS= 0.73346E-02 Markov E=    -119.795076675706     t=     4485.1
guidesymopt> initial guidesym value for identity orientation=    -20.35060139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21288343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.02158666     iterations=    11 aa     -2.27615       -0.478666         1.03647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55880548     iterations=     7 aa     0.682576       -0.591556        0.983809    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.21288343     iterations=     9 aa     -2.21694       -0.385112       -0.625005    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59931043     iterations=    11 aa      1.25432       -0.590544       -0.606330E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21288343     iterations=    13 aa    -0.740688E-01    -2.32772        0.878587    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67146180     iterations=    13 aa     -1.01087        0.390699E-01    -1.04024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42072960     iterations=     7 aa      1.50684         2.59207        0.270301    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30232155     iterations=     7 aa     0.458247        -1.94783         1.52724    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59931043     iterations=    11 aa      1.35205       -0.329209        0.274971    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21288343     iterations=     5 aa     0.620531        -2.38102         1.14200    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73326166     iterations=     9 aa    -0.751322        -1.57935       -0.338215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59931043     iterations=    13 aa     -1.79132       -0.518581        0.980446    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66877385     iterations=    25 aa     -2.99270        0.956993         1.28588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71470641     iterations=    17 aa     0.393612         2.06089         1.09664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73326166     iterations=    14 aa      1.95680       -0.969460         1.79214    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61921129     iterations=    21 aa     -1.05571        -2.54858       -0.841913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41297228     iterations=     7 aa     0.970040        0.431653         1.04641    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21288343     iterations=    23 aa      1.03800        0.417090E-01    -1.26884    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.21288343     iterations=    13 aa     -2.04617         1.72623        -1.38572    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.02158666     iterations=     9 aa     -1.71110         1.26057        0.981337E-01
guidesymopt> BEST orientation guidesym value     -21.21288343     for aa      1.035544148        0.5087524817E-01    -1.252662367     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1271938     RMS=    0.7334588764E-02
guidesymcheck> mean and sd:         0.4154865044        0.3045133452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5986898433        1.5986898433       -3.4223551318
guidesymcheck> mean and sd:         0.4099799279        0.2892271296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3937133119        1.8506816508       -3.1260799461
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75986 E=    -120.009957539661     steps=   63 RMS= 0.58626E-02 Markov E=    -120.127193835155     t=     4485.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75987 E=    -119.529030204189     steps=   69 RMS= 0.46998E-02 Markov E=    -120.127193835155     t=     4485.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75988 E=    -118.494014246520     steps=  114 RMS= 0.73583E-02 Markov E=    -120.127193835155     t=     4485.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75989 E=    -119.660419572801     steps=  110 RMS= 0.70465E-02 Markov E=    -120.127193835155     t=     4485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75990 E=    -119.593624621010     steps=   59 RMS= 0.73383E-02 Markov E=    -120.127193835155     t=     4485.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75991 E=    -119.309280958103     steps=  129 RMS= 0.78950E-02 Markov E=    -120.127193835155     t=     4485.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75992 E=    -120.174301489765     steps=  152 RMS= 0.53162E-02 Markov E=    -120.127193835155     t=     4485.5
guidesymopt> initial guidesym value for identity orientation=    -20.39993614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18234716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.91464022     iterations=    12 aa    -0.860371         1.95675       -0.544313    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45946176     iterations=    14 aa     -1.40202         1.07700         1.32657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91464022     iterations=     6 aa     -2.05338        -1.46434         1.41845    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60604842     iterations=    33 aa    -0.552580        0.560411        0.521886    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.18234716     iterations=    21 aa     0.907834        0.386655       -0.510938    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.83108587     iterations=    10 aa     -1.35640        -2.38771        -1.30075    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53735643     iterations=     8 aa      1.58224         2.57656        0.285325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60604842     iterations=    10 aa    -0.532331        0.576755        0.459338    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91464022     iterations=    12 aa     -1.95748        0.795390        0.381444    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.18483221     iterations=     8 aa     0.269106       -0.996790         1.87428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80501270     iterations=    19 aa      1.49039        -1.96371       -0.110793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36373719     iterations=    17 aa      2.00192       -0.245824E-02     1.47017    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56171734     iterations=     7 aa    -0.100327        -1.23857        0.532301    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53735643     iterations=     7 aa      2.72570         1.10988        0.132292    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18483221     iterations=    11 aa    -0.858265         2.39071         1.05378    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18483221     iterations=    17 aa      1.84124         1.33766       -0.204951    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.18483221     iterations=    15 aa    -0.887861       -0.237204        -1.04705    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18483221     iterations=    12 aa    -0.622411       -0.613983       -0.817751E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18483221     iterations=     6 aa    -0.995336        0.802445        -2.73025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74732952     iterations=    18 aa    -0.312309        -1.19420         1.53042    
guidesymopt> BEST orientation guidesym value     -21.18483221     for aa     0.2691062729       -0.9967898939         1.874280971     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1743015     RMS=    0.5316155521E-02
guidesymcheck> mean and sd:         0.4233115582        0.3248800263 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4833519503        1.4833519503       -2.9114243035
guidesymcheck> mean and sd:         0.4174066171        0.3043973586 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75993 E=    -119.325005278119     steps=  131 RMS= 0.65831E-02 Markov E=    -120.174301489765     t=     4485.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75994 E=    -119.361043785124     steps=  150 RMS= 0.61713E-02 Markov E=    -120.174301489765     t=     4485.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75995 E=    -119.652354037047     steps=  103 RMS= 0.58248E-02 Markov E=    -120.174301489765     t=     4485.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75996 E=    -119.851571038824     steps=   91 RMS= 0.68424E-02 Markov E=    -120.174301489765     t=     4485.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75997 E=    -119.815969431037     steps=   96 RMS= 0.61326E-02 Markov E=    -120.174301489765     t=     4485.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75998 E=    -119.314145485732     steps=  132 RMS= 0.71332E-02 Markov E=    -120.174301489765     t=     4486.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      75999 E=    -120.526259247390     steps=  108 RMS= 0.67893E-02 Markov E=    -120.174301489765     t=     4486.0
guidesymopt> initial guidesym value for identity orientation=    -20.32650961    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98752077    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98752077     iterations=     9 aa      1.04556        0.114301        -1.13122    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29316452     iterations=    17 aa     -2.84456         1.27298         1.44184    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98752077     iterations=    11 aa     -1.50220        -1.54153        0.809903E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21078734     iterations=     8 aa     0.821147        -1.95710         1.93673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56034742     iterations=    10 aa     -2.43656       -0.634413       -0.373811    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73904730     iterations=    11 aa      2.32773        0.487090        0.823728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76045945     iterations=     8 aa    -0.747109       -0.563219         2.68117    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38924800     iterations=     7 aa     0.934226         2.11535       -0.164133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30962296     iterations=    10 aa     0.392949         1.23568       -0.106958    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29316452     iterations=    14 aa     0.396186         2.27280        0.624796    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.29316452     iterations=    16 aa     0.988192         2.02191        0.329454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82433708     iterations=    13 aa      1.01631       -0.391824        0.692772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56793575     iterations=    11 aa    -0.106756       -0.129305         1.52340    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35200604     iterations=    18 aa      1.69374       -0.446352       -0.549537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98752077     iterations=    17 aa      1.06245       -0.878067        -2.52320    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31812693     iterations=     8 aa     -1.03098        0.867630         1.25345    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73904730     iterations=    10 aa     0.718408         1.14791        -2.78177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98752077     iterations=    18 aa     0.159887        -2.34022         1.00038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30291733     iterations=     8 aa     0.123696       -0.578558         2.31438    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73904730     iterations=    11 aa      2.27151        0.925218        0.986268    
guidesymopt> BEST orientation guidesym value     -21.29316452     for aa     -2.844556850         1.272975495         1.441837313     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5262592     RMS=    0.6789278118E-02
guidesymcheck> mean and sd:         0.4005611802        0.3233026870 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4556906361        0.4361008388 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.1564568776        3.0199790765       -3.6561929503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76000 E=    -120.536438264143     steps=  145 RMS= 0.66250E-02 Markov E=    -120.526259247390     t=     4486.2
guidesymopt> initial guidesym value for identity orientation=    -20.31155100    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92221731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22616296     iterations=     7 aa     0.242735        0.208563         1.12417    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71569016     iterations=    16 aa     0.374457        -2.37528       -0.845386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07945279     iterations=     7 aa    -0.703969        0.957712        -1.27122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17745639     iterations=     6 aa     -1.42981       -0.774068       -0.127252    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.92221731     iterations=    10 aa     -2.29167        0.330243       -0.943045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82299527     iterations=    13 aa    -0.251105        -1.22763        -1.83230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51109755     iterations=     8 aa     0.537780        0.340367       -0.227050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53879286     iterations=     8 aa     0.947704        -2.95664       -0.227138    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82299527     iterations=    24 aa     0.598181       -0.886040       -0.422332    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32673424     iterations=    12 aa      1.86799         1.24215       -0.237211    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.32673424     iterations=    12 aa     -3.16962        0.848830         1.40365    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82299527     iterations=     8 aa     0.872545       -0.607338        0.244668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71569016     iterations=     9 aa    -0.815138        0.370158        0.301192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70234504     iterations=     7 aa     0.456195        0.769707        -2.51002    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53879286     iterations=    15 aa    -0.771609E-01   -0.159199         1.99986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33901182     iterations=    10 aa     -1.40860        0.455448         1.85334    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32673424     iterations=    10 aa      2.18347        0.686429       -0.536489    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.32673424     iterations=    10 aa      1.82608         1.29813       -0.203491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71569016     iterations=     8 aa      1.68825        -1.49365       -0.146667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07827346     iterations=    11 aa     -1.48166       -0.114980         1.18940    
guidesymopt> BEST orientation guidesym value     -21.32673424     for aa      1.826077592         1.298133586       -0.2034905522     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5364383     RMS=    0.6624955400E-02
guidesymcheck> mean and sd:         0.3969208947        0.3180763789 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4255273354        0.3775131831 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76001 E=    -119.476483142096     steps=   93 RMS= 0.77745E-02 Markov E=    -120.536438264143     t=     4486.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76002 E=    -120.266594822527     steps=  133 RMS= 0.64611E-02 Markov E=    -120.536438264143     t=     4486.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76003 E=    -119.724217890240     steps=   96 RMS= 0.78748E-02 Markov E=    -120.536438264143     t=     4486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76004 E=    -120.096906560407     steps=   88 RMS= 0.64739E-02 Markov E=    -120.536438264143     t=     4486.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76005 E=    -119.703211139761     steps=  127 RMS= 0.37209E-02 Markov E=    -120.536438264143     t=     4486.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76006 E=    -120.535898176534     steps=   80 RMS= 0.69484E-02 Markov E=    -120.536438264143     t=     4486.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76007 E=    -119.473407064276     steps=   69 RMS= 0.48664E-02 Markov E=    -120.535898176534     t=     4486.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76008 E=    -120.536793305605     steps=  143 RMS= 0.65359E-02 Markov E=    -120.535898176534     t=     4486.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76009 E=    -118.976824060652     steps=  152 RMS= 0.79761E-02 Markov E=    -120.536793305605     t=     4486.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76010 E=    -120.655294358753     steps=  179 RMS= 0.70881E-02 Markov E=    -120.536793305605     t=     4486.8
guidesymopt> initial guidesym value for identity orientation=    -19.54016903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33731742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86126124     iterations=    11 aa     -1.39401       -0.386802       -0.776659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87118420     iterations=     7 aa     0.125936       -0.251388        0.624900    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26799923     iterations=    20 aa    -0.550425        -1.12095        -1.97521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87655816     iterations=    10 aa     0.583014        -2.93079       -0.131405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89140475     iterations=     8 aa      1.27055        -1.57755         1.64700    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.36562249     iterations=    16 aa     -2.36356        0.121074E-01   -0.866773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20385583     iterations=    14 aa      1.46024        -1.37313        0.838740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10099930     iterations=     7 aa    -0.764304       -0.154681         2.11721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33731742     iterations=    10 aa    -0.769085        0.409719        0.176019    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16290067     iterations=    10 aa    -0.271765        0.861984         1.56710    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.36562249     iterations=     8 aa    -0.116506        -2.32145        0.759455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86126124     iterations=     8 aa     -1.02906       -0.951403        0.925954E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08496592     iterations=    15 aa      1.60885        0.204963E-01    0.139994    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30095397     iterations=    17 aa    -0.728138       -0.524628       -0.354220    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33731742     iterations=    12 aa    -0.943241       -0.275526         1.61277    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04784036     iterations=    11 aa     -1.73901         1.56483         1.64152    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17652736     iterations=    17 aa      1.30564         1.27914        -1.25270    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30095397     iterations=    11 aa     -1.01404        0.917611E-01    -1.67333    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97498690     iterations=    10 aa      1.27707        -1.60364       -0.961048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15316506     iterations=    10 aa     -1.54645        -1.18362        -1.14360    
guidesymopt> BEST orientation guidesym value     -20.36562249     for aa     -2.363555799        0.1210738157E-01   -0.8667733089     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6552944     RMS=    0.7088120486E-02
guidesymcheck> mean and sd:         0.5341500343        0.3751241931 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5146162929        0.3435537203 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76011 E=    -120.373397658618     steps=  123 RMS= 0.65309E-02 Markov E=    -120.655294358753     t=     4486.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76012 E=    -120.492608970581     steps=   69 RMS= 0.63755E-02 Markov E=    -120.655294358753     t=     4487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76013 E=    -120.655511588385     steps=   53 RMS= 0.68426E-02 Markov E=    -120.655294358753     t=     4487.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76014 E=    -120.427934702346     steps=   82 RMS= 0.44718E-02 Markov E=    -120.655511588385     t=     4487.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76015 E=    -120.507065600942     steps=  153 RMS= 0.56583E-02 Markov E=    -120.655511588385     t=     4487.2
guidesymopt> initial guidesym value for identity orientation=    -19.84642447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42254896    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28907205     iterations=     8 aa    -0.565379         1.49128        0.214373    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67132258     iterations=    18 aa     -2.13297       -0.585972       -0.604085    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89666351     iterations=    12 aa      1.03867        -1.36737        0.965004E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42254896     iterations=    17 aa     -1.08782       -0.443086         2.17993    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54222157     iterations=    12 aa    -0.823682       -0.507702       -0.438437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89882082     iterations=    13 aa     -1.72601        0.347360        -2.20182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11228489     iterations=    10 aa      2.54928         1.58579       -0.437888    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25042115     iterations=    15 aa    -0.751688         1.26474        -1.55937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29448246     iterations=     8 aa    -0.340051         1.57648        0.284538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88762531     iterations=    12 aa     0.379144        0.708764         2.30912    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02716922     iterations=     7 aa    -0.653495        -2.04367         1.21770    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.67132258     iterations=     7 aa     -2.09366         1.67506        -1.44625    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25042115     iterations=     7 aa    -0.876207         1.12143        -1.35312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25042115     iterations=    10 aa      1.29390         1.65221         1.34456    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54222157     iterations=     8 aa     -1.01669       -0.138994        -1.20108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47243823     iterations=    12 aa     0.430193        -1.02428       -0.780847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11228489     iterations=    11 aa      1.39244         2.53421       -0.290623    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11527526     iterations=     9 aa    -0.203619        -1.46114         1.14157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11228489     iterations=     9 aa    -0.128123       -0.302061        -1.19115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29448246     iterations=    17 aa     -2.48296       -0.914144         2.42291    
guidesymopt> BEST orientation guidesym value     -20.67132258     for aa     -2.093661706         1.675058326        -1.446250103     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5070656     RMS=    0.5658314100E-02
guidesymcheck> mean and sd:         0.4386517466        0.2829456800 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4389890507        0.2865906542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76016 E=    -120.500574145224     steps=  126 RMS= 0.57125E-02 Markov E=    -120.507065600942     t=     4487.3
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.69687968    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39025499    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32585682     iterations=    10 aa    -0.408000         1.58826        -2.06000    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28282029     iterations=    17 aa     0.861048         2.21332        -1.22284    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32585682     iterations=    14 aa     -1.27368        0.242931       -0.204044    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76973154     iterations=    11 aa    -0.780950E-01   -0.442692       -0.858952    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28282029     iterations=    12 aa    -0.115940        -1.16304        -1.46620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37303889     iterations=    17 aa    -0.228419        -2.23027        0.812374    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.39025499     iterations=    20 aa    -0.649876        -2.34383        -1.02705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10014556     iterations=    15 aa     -2.67161         1.46936       -0.325253    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37303889     iterations=    12 aa    -0.543082        -2.12959        0.650957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28282029     iterations=    10 aa     0.907018       -0.562768        0.539087    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28282029     iterations=     9 aa    -0.972674         1.86282       -0.285988    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28282029     iterations=    14 aa      1.87765         1.88136        -1.54111    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21787885     iterations=    13 aa     -2.98575       -0.785068       -0.929227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99256633     iterations=     7 aa     0.450566        0.119621        0.201974    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.39025499     iterations=    17 aa     0.391131         1.05742        -1.95888    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.56692395     iterations=    18 aa      2.24210        0.487479       -0.583930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39025499     iterations=    16 aa    -0.115533        -2.33741       -0.821494    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32585682     iterations=     8 aa      1.84903        0.230095E-01    0.114074    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80463638     iterations=    14 aa    -0.559514E-01   -0.282119        -1.07635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91538944     iterations=     9 aa      1.60620        0.373212        -2.26993    
guidesymopt> BEST orientation guidesym value     -20.56692395     for aa      2.242095883        0.4874791088       -0.5839303789     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5005741     RMS=    0.5712515214E-02
guidesymcheck> mean and sd:         0.4694598064        0.3679696832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.0229237374        2.0229237374       -3.5526813723
guidesymcheck> mean and sd:         0.4596017417        0.3441808694 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.9037975094        2.1293037848       -3.5889355415
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76017 E=    -119.193676089771     steps=  127 RMS= 0.54394E-02 Markov E=    -120.500574145224     t=     4487.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76018 E=    -120.443885863323     steps=   58 RMS= 0.71478E-02 Markov E=    -120.500574145224     t=     4487.4
guidesymopt> initial guidesym value for identity orientation=    -19.63777306    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55704306    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27674276     iterations=    15 aa     -1.35734        0.658748       -0.473690    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36372910     iterations=     7 aa     0.606220       -0.826005       -0.141137    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.65308162     iterations=     9 aa      1.51378       -0.114852        -2.35439    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36312650     iterations=    14 aa    -0.302256        -2.08085        0.812504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36312650     iterations=    23 aa    -0.271796         1.30052         1.74721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02833325     iterations=     8 aa     -1.67738       -0.564362        -1.85867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99876433     iterations=    11 aa     -1.85412        -2.04156        0.425026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27674276     iterations=    11 aa    -0.478287        -2.00105         2.22285    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76937840     iterations=    10 aa      1.28443       -0.873208         1.12898    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75495053     iterations=     7 aa      1.11481        -1.41213         1.69318    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36312650     iterations=    19 aa     0.778402        0.830401        0.711328E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27674276     iterations=    10 aa     -1.47057        0.243551       -0.100880E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27674276     iterations=    10 aa      1.55065       -0.594005       -0.316367    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93095437     iterations=     9 aa     -2.82177        0.649812        0.621080E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27674276     iterations=    14 aa     -1.03019         1.22650        -1.13698    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25702323     iterations=    12 aa    -0.709698        0.797346E-01     2.00254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25185993     iterations=    17 aa    -0.157294E-01    -2.30692       -0.785153    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27674276     iterations=    17 aa      1.54208       -0.620179       -0.341466    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36312650     iterations=     9 aa     -1.65929        -1.13603       -0.226916    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.55704306     iterations=    11 aa     0.143415       -0.980159         1.80301    
guidesymopt> BEST orientation guidesym value     -20.55704306     for aa     -1.506152754         2.293419065         1.225146438     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4438859     RMS=    0.7147769360E-02
guidesymcheck> mean and sd:         0.4427974252        0.2970348484 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4448589992        0.3145896108 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76019 E=    -119.190057463255     steps=   92 RMS= 0.73109E-02 Markov E=    -120.443885863323     t=     4487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76020 E=    -119.254964130419     steps=   61 RMS= 0.74499E-02 Markov E=    -120.443885863323     t=     4487.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76021 E=    -120.442677916610     steps=   49 RMS= 0.79312E-02 Markov E=    -120.443885863323     t=     4487.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76022 E=    -118.974916404125     steps=   92 RMS= 0.68220E-02 Markov E=    -120.442677916610     t=     4487.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76023 E=    -120.443819526197     steps=   81 RMS= 0.68129E-02 Markov E=    -120.442677916610     t=     4487.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76024 E=    -119.931278395293     steps=  111 RMS= 0.59033E-02 Markov E=    -120.443819526197     t=     4487.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76025 E=    -119.628823308737     steps=   90 RMS= 0.78697E-02 Markov E=    -120.443819526197     t=     4487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76026 E=    -119.725964054727     steps=   71 RMS= 0.79011E-02 Markov E=    -120.443819526197     t=     4487.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76027 E=    -119.508101069152     steps=  135 RMS= 0.65376E-02 Markov E=    -120.443819526197     t=     4487.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76028 E=    -120.211125174555     steps=   88 RMS= 0.60519E-02 Markov E=    -120.443819526197     t=     4487.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76029 E=    -120.150575635111     steps=  125 RMS= 0.67471E-02 Markov E=    -120.443819526197     t=     4488.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76030 E=    -117.631046406772     steps=   82 RMS= 0.74710E-02 Markov E=    -120.443819526197     t=     4488.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76031 E=    -120.289522563547     steps=   90 RMS= 0.76427E-02 Markov E=    -120.443819526197     t=     4488.1
guidesymopt> initial guidesym value for identity orientation=    -19.76620498    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43858750    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37517184     iterations=    14 aa      2.05295       -0.755610        0.549212    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69529545     iterations=     8 aa      1.80997        -2.18119        -1.29634    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69949464     iterations=    16 aa      2.25113        0.473150       -0.654214    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43858750     iterations=     7 aa     -2.19585         1.26718        -1.36552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19191815     iterations=    10 aa      2.79719        0.869975E-01    0.785852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27847815     iterations=    16 aa    -0.885313        -1.04407        -2.37530    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29111676     iterations=     8 aa    -0.733273         1.62135        -1.30757    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23273958     iterations=    11 aa     0.351602         1.10482        -1.56654    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08526028     iterations=    13 aa     -2.62515        0.170607        0.790648    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43858750     iterations=    15 aa     -2.14003       -0.480513       -0.646643    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27847815     iterations=    14 aa     0.842125       -0.606755        0.562177    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08526028     iterations=    10 aa    -0.664366         2.36294       -0.237959    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15266011     iterations=     9 aa    -0.464708        0.534800        0.124016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43858750     iterations=    11 aa     -2.25540        0.999211        -1.28198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27847815     iterations=    12 aa     -2.35742       -0.200591         1.12993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85288299     iterations=    10 aa     0.518609         2.98130        0.701708E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24772664     iterations=    19 aa     0.863721         1.08523        -1.42471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85587167     iterations=    12 aa     0.972601       -0.682810         1.55705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69529545     iterations=    19 aa    -0.645331       -0.566511        0.108151    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69529545     iterations=    11 aa     0.462766E-01   -0.994095         1.77482    
guidesymopt> BEST orientation guidesym value     -20.69949464     for aa      2.251126390        0.4731504119       -0.6542135149     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2895226     RMS=    0.7642705799E-02
guidesymcheck> mean and sd:         0.4426015427        0.2810446418 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4719452621        0.3360395749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5095382420        2.5951525158       -2.2083381500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76032 E=    -120.172106883672     steps=  102 RMS= 0.76040E-02 Markov E=    -120.289522563547     t=     4488.2
guidesymopt> initial guidesym value for identity orientation=    -20.03720988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72985647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15589246     iterations=     8 aa    -0.458828       -0.661468        -1.79266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49596332     iterations=    10 aa      1.23642        -1.70026       -0.125514    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39806414     iterations=    13 aa    -0.117092        0.281678         2.48623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19991082     iterations=    10 aa     -2.09477        -1.72466        0.319251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39806414     iterations=    16 aa     0.246838        0.213690E-01    -1.25045    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91584377     iterations=    12 aa     0.739224E-01    -1.02092         1.46741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39806414     iterations=    12 aa     -1.23676         2.94507       -0.353415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98923765     iterations=    18 aa    -0.830842        -2.76766         1.01348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49596332     iterations=     8 aa      2.21590         1.28009         1.43627    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32952118     iterations=     9 aa     0.365320       -0.947945       -0.904122    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20642816     iterations=    19 aa      2.06525        0.938665E-01    -2.39138    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91584377     iterations=    24 aa     -1.08605        0.705385        -2.56888    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28817399     iterations=    15 aa     -1.58560        0.255668        0.194783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53996643     iterations=     7 aa     -1.06399        -2.42824       -0.625636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53996643     iterations=     7 aa     0.846653        0.407969        -2.92499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53996643     iterations=     8 aa    -0.613470        -2.52804       -0.505969    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39806414     iterations=     7 aa     -2.95822        0.434033E-02   -0.226102    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49596332     iterations=    10 aa    -0.971543        0.445767        0.738591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43854937     iterations=    13 aa     0.559823        -2.26609       -0.449512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72985647     iterations=    12 aa     -2.05451         1.65700        -1.66735    
guidesymopt> BEST orientation guidesym value     -20.91584377     for aa     0.7392236339E-01    -1.020919513         1.467414022     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1721069     RMS=    0.7603997043E-02
guidesymcheck> mean and sd:         0.4687206439        0.3425033019 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4413408203        0.3198210296 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5273601878        2.1817716204       -3.2612905974
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76033 E=    -120.470910585526     steps=   96 RMS= 0.59871E-02 Markov E=    -120.172106883672     t=     4488.3
guidesymopt> initial guidesym value for identity orientation=    -20.07368386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78906162    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35693823     iterations=    19 aa    -0.317754E-01    0.466263         1.92836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10413410     iterations=    11 aa    -0.434238        -2.01334       -0.260208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44450472     iterations=    10 aa     0.263117         3.25844       -0.291710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24958207     iterations=     7 aa    -0.349787         1.21776        0.169159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28961053     iterations=     9 aa     0.733853       -0.968129       -0.745234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34290904     iterations=    14 aa     0.775020         1.49236       -0.643266    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.10653483     iterations=    17 aa     0.497479         2.21635        0.562380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24185879     iterations=    10 aa     -1.61423         1.40854        0.448762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44450472     iterations=     9 aa     -2.05690         2.30675       -0.348289    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23795486     iterations=     8 aa     0.488326       -0.649821       -0.542137    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10653483     iterations=     9 aa     -1.09710        0.374579        -2.12082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02298795     iterations=    10 aa     -2.74735       -0.377647        0.601192    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12580406     iterations=    12 aa    -0.193707       -0.502548E-01     1.57708    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20261499     iterations=    10 aa    -0.182331         1.40688       -0.678319    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44450472     iterations=    12 aa     -1.74773         2.58474       -0.355054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34290904     iterations=    20 aa      1.08454        -1.22275         1.23576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24185879     iterations=    11 aa    -0.411669        -1.07717        -1.51392    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07562490     iterations=    10 aa    -0.283212         1.69638         2.41097    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37691844     iterations=     6 aa    -0.801047        0.412871        0.153987    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53737540     iterations=    22 aa    -0.797186       -0.150857         2.27985    
guidesymopt> BEST orientation guidesym value     -21.10653483     for aa     0.4974790182         2.216351245        0.5623804782     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4709106     RMS=    0.5987141811E-02
guidesymcheck> mean and sd:         0.4199983848        0.2851716116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4296157482        0.2976725731 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.3453602320        1.3690135992       -2.7731394343
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76034 E=    -119.478826755934     steps=  100 RMS= 0.77184E-02 Markov E=    -120.470910585526     t=     4488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76035 E=    -119.544430301024     steps=   82 RMS= 0.67410E-02 Markov E=    -120.470910585526     t=     4488.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76036 E=    -119.719566109560     steps=   65 RMS= 0.55850E-02 Markov E=    -120.470910585526     t=     4488.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76037 E=    -120.208006079581     steps=   76 RMS= 0.78571E-02 Markov E=    -120.470910585526     t=     4488.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76038 E=    -120.471141246331     steps=  114 RMS= 0.64232E-02 Markov E=    -120.470910585526     t=     4488.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76039 E=    -118.486560517878     steps=  114 RMS= 0.59216E-02 Markov E=    -120.471141246331     t=     4488.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76040 E=    -120.274214599303     steps=   71 RMS= 0.66362E-02 Markov E=    -120.471141246331     t=     4488.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76041 E=    -119.958022422494     steps=   87 RMS= 0.77302E-02 Markov E=    -120.471141246331     t=     4488.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76042 E=    -120.363295618569     steps=  114 RMS= 0.64466E-02 Markov E=    -120.471141246331     t=     4488.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76043 E=    -118.882413701287     steps=   87 RMS= 0.63954E-02 Markov E=    -120.471141246331     t=     4488.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76044 E=    -120.428828013591     steps=   57 RMS= 0.42642E-02 Markov E=    -120.471141246331     t=     4488.9
guidesymopt> initial guidesym value for identity orientation=    -19.97702701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83311689    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83311689     iterations=     9 aa      1.21181       -0.132411E-01    -1.55273    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83311689     iterations=     9 aa     -2.24598        0.278874E-01    -1.02716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35234014     iterations=    15 aa      1.57696        -1.03134       -0.651838    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83311689     iterations=    23 aa     -2.26956        0.184425        -1.09880    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83311689     iterations=     9 aa     0.503647        0.961160        0.410912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94685080     iterations=    10 aa     -1.17464       -0.629176        0.224091    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44372764     iterations=     6 aa     -1.17074       -0.832207         2.44075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20985232     iterations=    10 aa    -0.738088        -2.24683         1.72577    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44372764     iterations=     9 aa      2.07549         1.55422         1.48369    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53507779     iterations=    14 aa    -0.698740        0.563168       -0.247630    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20985232     iterations=     7 aa     0.892221         1.23488         1.81377    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83311689     iterations=    11 aa    -0.815849        -1.92102        0.379076    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24478460     iterations=    12 aa    -0.341513        -1.06695        -2.07802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57363530     iterations=    13 aa    -0.282275        0.563820       -0.284330    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98249333     iterations=    15 aa    -0.973571         1.15852        -2.97961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83311689     iterations=    11 aa     0.307998         1.06372        0.771329    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19277121     iterations=    15 aa     -1.60061        -2.07497         1.66822    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31023891     iterations=    18 aa     0.221698E-01    -2.33678         1.58408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31023891     iterations=    15 aa      1.22765        0.129094       -0.319355    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98249333     iterations=    12 aa      1.98902         1.01430       -0.375260    
guidesymopt> BEST orientation guidesym value     -20.98249333     for aa    -0.9735709483         1.158519323        -2.979612581     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4288280     RMS=    0.4264186616E-02
guidesymcheck> mean and sd:         0.4098726051        0.2993604743 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4195944553        0.3082377204 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76045 E=    -119.768073094178     steps=   82 RMS= 0.57024E-02 Markov E=    -120.428828013591     t=     4489.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76046 E=    -120.114962030986     steps=  120 RMS= 0.65940E-02 Markov E=    -120.428828013591     t=     4489.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76047 E=    -120.428046540246     steps=   50 RMS= 0.79937E-02 Markov E=    -120.428828013591     t=     4489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76048 E=    -118.911822080836     steps=  105 RMS= 0.63577E-02 Markov E=    -120.428046540246     t=     4489.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76049 E=    -119.150604084535     steps=  119 RMS= 0.78502E-02 Markov E=    -120.428046540246     t=     4489.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76050 E=    -119.625122745717     steps=   79 RMS= 0.70389E-02 Markov E=    -120.428046540246     t=     4489.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76051 E=    -119.578776374457     steps=   75 RMS= 0.59778E-02 Markov E=    -120.428046540246     t=     4489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76052 E=    -118.520842154161     steps=   75 RMS= 0.55791E-02 Markov E=    -120.428046540246     t=     4489.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76053 E=    -119.359049489928     steps=  155 RMS= 0.77930E-02 Markov E=    -120.428046540246     t=     4489.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76054 E=    -120.209963847153     steps=   87 RMS= 0.70669E-02 Markov E=    -120.428046540246     t=     4489.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76055 E=    -120.033067815658     steps=  112 RMS= 0.61747E-02 Markov E=    -120.428046540246     t=     4489.5
guidesymopt> initial guidesym value for identity orientation=    -20.39726390    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43145468    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60838274     iterations=     5 aa      1.36134       -0.989276       -0.848308    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55239390     iterations=    14 aa    -0.458219E-01    -2.41026         1.30309    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33187370     iterations=    11 aa     -1.87176        0.607706       -0.300816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38124909     iterations=     6 aa     -1.88105       -0.139201        -2.11004    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83088847     iterations=    12 aa     -2.13733       -0.296933       -0.796795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81903534     iterations=    15 aa      1.71916        -1.84691        0.176730    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61464796     iterations=    10 aa     -1.46344        0.590178       -0.229945    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71388936     iterations=    14 aa      1.04403       -0.144062         1.29135    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71388936     iterations=     8 aa     -2.31981        0.696548E-01    0.893104    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10847179     iterations=    18 aa    -0.286998E-01    -1.00169         1.26149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42611137     iterations=    12 aa    -0.343167E-01     2.22760        0.286028    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71388936     iterations=     8 aa     0.700270         2.30945        -1.09039    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81903534     iterations=     8 aa      1.19827        -2.21045       -0.287533E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10847179     iterations=     9 aa      2.17247        -1.72734        -1.39194    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83088847     iterations=    15 aa     -1.31854        -1.57955        0.970784E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46510725     iterations=    10 aa      1.12665         2.71817        0.415819E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10847179     iterations=    22 aa    -0.893562       -0.361477       -0.876229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37579668     iterations=     8 aa     0.592166        0.550147E-01     1.80920    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61464796     iterations=    11 aa      1.58353        0.638904E-01    0.434563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55239390     iterations=     9 aa     -2.09474       -0.158069       -0.376501    
guidesymopt> BEST orientation guidesym value     -21.10847179     for aa    -0.2869981591E-01    -1.001688587         1.261485981     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0330678     RMS=    0.6174654085E-02
guidesymcheck> mean and sd:         0.4598373637        0.3609413241 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.9702561902        1.9702561902       -3.4372461817
guidesymcheck> mean and sd:         0.4204445790        0.2824395173 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76056 E=    -119.724250631103     steps=  100 RMS= 0.79829E-02 Markov E=    -120.033067815658     t=     4489.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76057 E=    -118.670359636611     steps=   90 RMS= 0.68911E-02 Markov E=    -120.033067815658     t=     4489.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76058 E=    -119.333664792441     steps=  117 RMS= 0.53494E-02 Markov E=    -120.033067815658     t=     4489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76059 E=    -119.538514670417     steps=   81 RMS= 0.72407E-02 Markov E=    -120.033067815658     t=     4489.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76060 E=    -119.897753865648     steps=   71 RMS= 0.53417E-02 Markov E=    -120.033067815658     t=     4489.8
guidesymopt> initial guidesym value for identity orientation=    -20.40039246    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54202824    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68788354     iterations=    14 aa    -0.301885        -1.15636        -1.72387    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53833256     iterations=     8 aa      1.07549        0.325489       -0.151109    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06119522     iterations=    15 aa     -1.00868       -0.583619E-01    -1.41413    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53833256     iterations=    24 aa     0.648901        0.996979         1.09219    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19720952     iterations=    17 aa    -0.915397        -2.43682         1.28361    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45906212     iterations=    12 aa     0.817472         2.23692        -2.01944    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35709026     iterations=     8 aa      2.36526        0.865002        -1.07108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61534891     iterations=    11 aa     0.572533       -0.671396       -0.398409    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61534891     iterations=    10 aa    -0.136797        -1.03951        -1.94179    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06119522     iterations=    11 aa    -0.520270       -0.762635        0.274829    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.99769110     iterations=    14 aa      2.18456        0.945596       -0.406039    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06119522     iterations=     8 aa     0.611868        -1.03727         2.32834    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53833256     iterations=    10 aa    -0.103147         1.44099         2.19056    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52846347     iterations=     8 aa    -0.151474        0.122172        -3.01649    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32188769     iterations=    11 aa     0.137364       -0.523296        -1.19675    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68788354     iterations=     9 aa      1.23089        0.580571         2.31306    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34175080     iterations=     9 aa     -1.40967         1.35584       -0.943645    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52846347     iterations=     9 aa    -0.150499        0.244600E-01    -1.98413    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73594000     iterations=    14 aa    -0.209147E-01     3.29548       -0.457732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52846347     iterations=     7 aa    -0.100003E-01   -0.138274         1.33019    
guidesymopt> BEST orientation guidesym value     -21.06119522     for aa    -0.5202702489       -0.7626350077        0.2748286070     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8977539     RMS=    0.5341720588E-02
guidesymcheck> mean and sd:         0.4669759606        0.3617664487 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.7574672479        1.7574672479       -3.4360411472
guidesymcheck> mean and sd:         0.4291247591        0.2854383269 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76061 E=    -120.075718399854     steps=  102 RMS= 0.69046E-02 Markov E=    -119.897753865648     t=     4489.9
guidesymopt> initial guidesym value for identity orientation=    -20.19891290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45430690    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36312047     iterations=    10 aa    -0.891927       -0.551548        -1.44551    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69564438     iterations=    14 aa     -2.35131       -0.821670         1.02324    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72489739     iterations=    11 aa    -0.895086        0.507914        0.820041    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94202061     iterations=    13 aa      2.40688       -0.711598        -1.11431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45469464     iterations=     9 aa     0.959189E-01     1.67842        0.654004E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94414985     iterations=    15 aa     -2.12231         2.11222         1.31412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23587181     iterations=     9 aa      2.96207       -0.970108       -0.353596    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51991454     iterations=    14 aa      1.57122        0.790997        0.867385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55884615     iterations=    12 aa     -2.51069        -1.67277       -0.950496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47609613     iterations=    11 aa     0.225202        0.202768        0.437315    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51991454     iterations=    12 aa     -1.23928        0.864060       -0.797019    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56991732     iterations=    17 aa    -0.984648       -0.202623         2.13124    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94414985     iterations=    18 aa    -0.491675       -0.694193        0.611757    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47609613     iterations=    10 aa     0.394195E-01    0.347937         1.87438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36902965     iterations=    16 aa     -1.89245        0.109139E-01   -0.372276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72489739     iterations=    10 aa     -2.16799        -1.64719        -1.48127    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51991454     iterations=    10 aa    -0.864935         1.39090        -1.43064    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20393654     iterations=     8 aa     -1.29803       -0.966252        0.663286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48997545     iterations=     8 aa     0.495540        -1.39686         1.26033    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94414985     iterations=    10 aa     0.143574        -1.00416         2.01675    
guidesymopt> BEST orientation guidesym value     -20.94414985     for aa    -0.4916746492       -0.6941933524        0.6117571552     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.0757184     RMS=    0.6904560747E-02
guidesymcheck> mean and sd:         0.4460803619        0.3250300367 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648882507        0.3557346628 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76062 E=    -120.272741805530     steps=   79 RMS= 0.79059E-02 Markov E=    -120.075718399854     t=     4490.0
guidesymopt> initial guidesym value for identity orientation=    -20.40017674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50439388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42685997     iterations=     7 aa      1.35486        0.453224         2.70556    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.50439388     iterations=     7 aa     0.255452E-01    0.140376        -2.90743    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41858672     iterations=    10 aa     -1.09683         1.90159        -1.30637    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22514515     iterations=     8 aa     0.732451       -0.265450E-01     1.63154    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78511090     iterations=    18 aa      2.35343       -0.168670        0.990830    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63466701     iterations=     8 aa    -0.721375       -0.136522         2.33781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62039370     iterations=    12 aa      1.44640       -0.949600       -0.777946    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46556145     iterations=    11 aa     0.206496        0.187590        0.499461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69881416     iterations=    14 aa      1.03932        0.127575         1.47075    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.78511090     iterations=     8 aa     -1.09188        0.130153         1.57559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69881416     iterations=    12 aa     -1.87970         1.14338        0.148824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42685997     iterations=     8 aa     0.142556       -0.967889       -0.410081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50439388     iterations=    16 aa      3.04395       -0.136255        0.368555E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69881416     iterations=    11 aa     -1.59447         1.51234       -0.896029E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69881416     iterations=     8 aa      1.11390         2.37080        -1.30114    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30541337     iterations=    13 aa     -1.43599        0.858200       -0.245588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46556145     iterations=    14 aa     -2.70525         1.18294       -0.320870    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78511090     iterations=    14 aa      1.00214        -1.92218       -0.122638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25290253     iterations=     7 aa     0.954425         1.19921       -0.519605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48046007     iterations=    10 aa      1.80965        0.780227        -1.07482    
guidesymopt> BEST orientation guidesym value     -20.78511090     for aa      2.353434279       -0.1686696552        0.9908300106     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2727418     RMS=    0.7905891499E-02
guidesymcheck> mean and sd:         0.4949996767        0.3737025349 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7844988609        1.7844988609       -3.3435422837
guidesymcheck> mean and sd:         0.4676822987        0.3368887919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7848727553        1.9787039094       -3.6594613962
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76063 E=    -120.164803128708     steps=   87 RMS= 0.77406E-02 Markov E=    -120.272741805530     t=     4490.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76064 E=    -118.928819864945     steps=   90 RMS= 0.75515E-02 Markov E=    -120.272741805530     t=     4490.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76065 E=    -120.315180024744     steps=  101 RMS= 0.42944E-02 Markov E=    -120.272741805530     t=     4490.2
guidesymopt> initial guidesym value for identity orientation=    -20.24273085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82830827    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49209782     iterations=     7 aa      1.22032         2.62578       -0.421338    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47995982     iterations=     9 aa     0.515847       -0.101864        -1.75048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74201715     iterations=    13 aa     -1.98891        0.749076        0.626328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82830827     iterations=     8 aa     0.347042        -1.07038         1.76372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44365420     iterations=     7 aa     -1.44569        0.953731       -0.273218    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82830827     iterations=    11 aa    -0.817135       -0.548859       -0.595464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27811495     iterations=    11 aa      1.12202        -1.62269        -1.01301    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85135469     iterations=    10 aa      1.24470       -0.305710        -1.85947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46270577     iterations=    12 aa     0.706805E-01    -2.53726        -1.20511    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31035964     iterations=    13 aa      1.96589        0.412464         1.28580    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08774822     iterations=     9 aa      1.81912         1.05105        -1.39129    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82830827     iterations=     8 aa     -1.18383        0.585311        -2.46274    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82830827     iterations=    10 aa    -0.996017       -0.276894        -1.18031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49209782     iterations=     7 aa     0.280924       -0.238681        0.742228    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82830827     iterations=    13 aa    -0.859219         2.25933         1.08257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49209782     iterations=     8 aa    -0.438988       -0.295882        -2.89325    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26474763     iterations=    10 aa     0.852733         1.24592         1.71736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83048082     iterations=     7 aa    -0.790947        0.526640        0.488765    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47995982     iterations=    14 aa     -2.32267        -1.35030       -0.107158    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63638459     iterations=    12 aa     -1.81359        -1.96027         1.56219    
guidesymopt> BEST orientation guidesym value     -20.85135469     for aa      1.244702963       -0.3057101899        -1.859466436     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3151800     RMS=    0.4294413482E-02
guidesymcheck> mean and sd:         0.4760200655        0.3803591126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        2.1450252642        2.1450252642       -3.7514365222
guidesymcheck> mean and sd:         0.4296239869        0.2771149376 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3301248250        2.8747925725       -3.2054842924
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76066 E=    -119.905129027511     steps=  101 RMS= 0.78238E-02 Markov E=    -120.315180024744     t=     4490.3
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76067 E=    -120.306816308074     steps=   82 RMS= 0.70763E-02 Markov E=    -120.315180024744     t=     4490.4
guidesymopt> initial guidesym value for identity orientation=    -20.26389938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54738542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44426528     iterations=     8 aa    -0.865460        -1.90170        -2.44964    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83437367     iterations=     9 aa      1.41203        -1.65659       -0.545682E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09849939     iterations=    10 aa    -0.377023         1.04575        0.992777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47542974     iterations=    14 aa     0.783583E-02     1.21980        -2.24807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59283229     iterations=    13 aa     0.837531         1.60647         1.48714    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82343932     iterations=    10 aa     -2.27673        0.867480        -1.37313    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82343932     iterations=    12 aa    -0.294788         1.20419         1.68031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75285290     iterations=    14 aa     -2.23083        -1.08349         1.44339    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83437367     iterations=     6 aa     -1.11514       -0.716582         2.48741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76443620     iterations=    17 aa      2.21334        0.473610       -0.788594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35239622     iterations=     8 aa     -2.78538        0.471666       -0.367550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82343932     iterations=     7 aa     0.614699        0.887423        0.178687    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76443620     iterations=    18 aa     0.157736        -1.08675         1.46245    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83437367     iterations=    18 aa    -0.770675E-01     1.03551        -1.24508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32603520     iterations=     8 aa     -1.63111        -1.51575        -1.37185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82343932     iterations=    27 aa     -2.22637       -0.761637E-01   -0.984530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59283229     iterations=    15 aa     -1.02894         1.51396        -1.63794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82343932     iterations=     9 aa      1.17698        0.111896        -1.37781    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35928133     iterations=     8 aa    -0.831456E-01     1.50553        -1.32652    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33818474     iterations=     9 aa     -1.70310         2.16289       -0.550305    
guidesymopt> BEST orientation guidesym value     -20.83437367     for aa    -0.7706751662E-01     1.035507605        -1.245081213     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3068163     RMS=    0.7076315351E-02
guidesymcheck> mean and sd:         0.4852437296        0.3357866231 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4687613636        0.3218508538 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76068 E=    -119.169657865599     steps=   72 RMS= 0.76830E-02 Markov E=    -120.306816308074     t=     4490.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76069 E=    -120.193763726053     steps=   91 RMS= 0.59811E-02 Markov E=    -120.306816308074     t=     4490.5
guidesymopt> initial guidesym value for identity orientation=    -20.32571037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71263385    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29740105     iterations=    13 aa      2.65460       -0.656866        0.844092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65211131     iterations=    13 aa     -1.93782       -0.764772         1.33581    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80175260     iterations=    12 aa    -0.479420         1.19246         1.95221    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52596157     iterations=     6 aa     -1.31792        -1.11073        -1.07803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39185569     iterations=    13 aa     -2.05052       -0.115015         2.25977    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33520134     iterations=    13 aa     -1.24224       -0.856944        -1.53419    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45827643     iterations=    14 aa      2.07574         2.12500       -0.531675    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80393940     iterations=    21 aa     0.102277        -1.17133        -1.13516    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80175260     iterations=     8 aa     -2.22702       -0.124373       -0.936388    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80393940     iterations=     8 aa      1.07827       -0.392021        0.889058    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34691662     iterations=    14 aa    -0.486213         2.31427        0.367140    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54339446     iterations=     8 aa      2.36742        -1.18551        0.954250E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47590464     iterations=    13 aa      1.19537        0.481052        0.286889    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.80393940     iterations=    10 aa     0.772436         2.18003        -1.24662    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80393940     iterations=    24 aa     -1.76118       -0.839871        -3.04368    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84014285     iterations=    10 aa     -2.13476         1.74476         1.51951    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54339446     iterations=     9 aa    -0.408692        0.283428        0.626312E-03
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47590464     iterations=     9 aa    -0.334059         1.81809         2.47295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65211131     iterations=     8 aa     0.447569E-01    -1.47497        -1.53635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80393940     iterations=    16 aa     0.335886        -1.08453       -0.757886    
guidesymopt> BEST orientation guidesym value     -20.84014285     for aa     -2.134756845         1.744761273         1.519509420     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1937637     RMS=    0.5981121909E-02
guidesymcheck> mean and sd:         0.4928132229        0.3799471356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        2.1313342446        2.1313342446       -3.8419289379
guidesymcheck> mean and sd:         0.4960741582        0.3622770900 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7817204522        3.9130546967       -3.8419289379
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76070 E=    -119.368071446734     steps=   68 RMS= 0.64345E-02 Markov E=    -120.193763726053     t=     4490.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76071 E=    -120.132593995190     steps=   99 RMS= 0.70292E-02 Markov E=    -120.193763726053     t=     4490.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76072 E=    -119.313727587286     steps=  102 RMS= 0.69173E-02 Markov E=    -120.193763726053     t=     4490.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76073 E=    -119.833845124478     steps=   80 RMS= 0.73647E-02 Markov E=    -120.193763726053     t=     4490.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76074 E=    -120.193919662275     steps=   65 RMS= 0.68254E-02 Markov E=    -120.193763726053     t=     4490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76075 E=    -119.290871537919     steps=   69 RMS= 0.73103E-02 Markov E=    -120.193919662275     t=     4490.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76076 E=    -119.604137221252     steps=  139 RMS= 0.76875E-02 Markov E=    -120.193919662275     t=     4490.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76077 E=    -118.909763326596     steps=  104 RMS= 0.67750E-02 Markov E=    -120.193919662275     t=     4491.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76078 E=    -119.958904595438     steps=  117 RMS= 0.72949E-02 Markov E=    -120.193919662275     t=     4491.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76079 E=    -120.193837127985     steps=   55 RMS= 0.67201E-02 Markov E=    -120.193919662275     t=     4491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76080 E=    -119.816579866747     steps=   78 RMS= 0.62020E-02 Markov E=    -120.193837127985     t=     4491.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76081 E=    -119.766096635579     steps=  126 RMS= 0.60266E-02 Markov E=    -120.193837127985     t=     4491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76082 E=    -119.438973914318     steps=  115 RMS= 0.74933E-02 Markov E=    -120.193837127985     t=     4491.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76083 E=    -120.193996654364     steps=   70 RMS= 0.56806E-02 Markov E=    -120.193837127985     t=     4491.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76084 E=    -118.323948425840     steps=  127 RMS= 0.71000E-02 Markov E=    -120.193996654364     t=     4491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76085 E=    -119.157508355517     steps=  102 RMS= 0.78608E-02 Markov E=    -120.193996654364     t=     4491.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76086 E=    -120.085006070646     steps=   74 RMS= 0.68637E-02 Markov E=    -120.193996654364     t=     4491.5
guidesymopt> initial guidesym value for identity orientation=    -20.30104316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71054547    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77907659     iterations=    12 aa     -2.10763        -1.37520         1.56371    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28874877     iterations=     7 aa     -1.76233        -1.25237        0.340973    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36835880     iterations=     9 aa     0.139815        0.796049         2.65899    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81621015     iterations=    10 aa      1.62282        -2.09670         1.50929    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77907659     iterations=    12 aa     0.938582       -0.635948        0.408323    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81621015     iterations=     8 aa     0.867925        0.578156       -0.295270    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91030237     iterations=     8 aa    -0.998784       -0.419612       -0.914884    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77907659     iterations=     8 aa    -0.898104E-01     2.13197       -0.870702    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.07848434     iterations=     9 aa    -0.463012        0.807072       -0.535265    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38688543     iterations=    23 aa      1.24704        -1.88336       -0.607548    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43291562     iterations=    14 aa      1.51243        0.869710        -1.80509    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.07848434     iterations=    13 aa    -0.646404        0.652497       -0.530384E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81621015     iterations=     9 aa      1.13822       -0.173050E-01    -1.37968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64148889     iterations=    12 aa     0.578181         1.44146       -0.361743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52728284     iterations=    10 aa    -0.496941       -0.136407         1.61216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91030237     iterations=    20 aa     -2.42155         1.47354         1.61349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39570538     iterations=     9 aa    -0.805958         2.66184       -0.224343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25417173     iterations=    18 aa      1.63774       -0.502851        -1.32677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77907659     iterations=    16 aa    -0.809704         1.87613       -0.428113    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.07848434     iterations=    10 aa     -1.07482        -2.34891        -1.20726    
guidesymopt> BEST orientation guidesym value     -21.07848434     for aa    -0.6464041841        0.6524969215       -0.5303840297E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0850061     RMS=    0.6863721080E-02
guidesymcheck> mean and sd:         0.4376689163        0.3157303459 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        1.4601683619        1.4601683619       -3.7087122038
guidesymcheck> mean and sd:         0.4650459678        0.3802233551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.8961178421        2.2151035949       -3.2044917583
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76087 E=    -118.931235058579     steps=   85 RMS= 0.72355E-02 Markov E=    -120.085006070646     t=     4491.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76088 E=    -118.846316974760     steps=  115 RMS= 0.76263E-02 Markov E=    -120.085006070646     t=     4491.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76089 E=    -119.750351850398     steps=  143 RMS= 0.79968E-02 Markov E=    -120.085006070646     t=     4491.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76090 E=    -120.711184591297     steps=   89 RMS= 0.71628E-02 Markov E=    -120.085006070646     t=     4491.7
guidesymopt> initial guidesym value for identity orientation=    -20.28686372    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18513333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20439234     iterations=     8 aa    -0.983144        -2.68524        0.735269    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18513333     iterations=    11 aa     -1.70156        -2.13693        -1.36545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25206626     iterations=    10 aa     0.141193        -1.27278        0.356328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18513333     iterations=    13 aa      2.37647        0.599602         1.04732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16411141     iterations=     9 aa     0.424109        -1.38137       -0.105749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67197321     iterations=    12 aa      1.78762         1.29224       -0.244780    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49703925     iterations=    12 aa      1.95440        -1.74169         1.31783    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35079415     iterations=     8 aa      1.99460        0.196274        -1.96603    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35146531     iterations=    12 aa     -1.38517       -0.613862        -2.51875    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20439234     iterations=    10 aa      1.06710        -3.02217        0.835141    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32775404     iterations=    16 aa      2.69005         1.00023        0.467859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47060819     iterations=     9 aa     -2.75283        0.122109E-01     1.11009    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49703925     iterations=    12 aa      1.69508        -1.89758         1.23837    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18513333     iterations=    11 aa     0.145500        -2.33043       -0.789200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47060819     iterations=    12 aa      2.58392         1.05805        -1.14026    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.18513333     iterations=     8 aa     -1.07163       -0.453975         2.13440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54511896     iterations=     9 aa    -0.429894        -1.73367         1.83596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26996790     iterations=    14 aa      1.39682       -0.862814E-01    0.774160E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20439234     iterations=     7 aa     -2.08981        -1.68201        0.455402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54511896     iterations=    10 aa      1.68473       -0.124002       -0.338477    
guidesymopt> BEST orientation guidesym value     -21.18513333     for aa     -1.701561472        -2.136931959        -1.365454580     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7111846     RMS=    0.7162785401E-02
guidesymcheck> mean and sd:         0.3961942179        0.2539366645 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4017666471        0.2653809884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76091 E=    -120.153339891556     steps=   90 RMS= 0.79394E-02 Markov E=    -120.711184591297     t=     4491.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76092 E=    -119.212017424713     steps=   68 RMS= 0.66140E-02 Markov E=    -120.711184591297     t=     4491.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76093 E=    -120.349105069695     steps=  116 RMS= 0.73927E-02 Markov E=    -120.711184591297     t=     4491.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76094 E=    -120.022100663814     steps=   70 RMS= 0.64996E-02 Markov E=    -120.711184591297     t=     4492.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76095 E=    -119.395285737417     steps=  100 RMS= 0.52477E-02 Markov E=    -120.711184591297     t=     4492.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76096 E=    -119.277450105474     steps=   62 RMS= 0.69260E-02 Markov E=    -120.711184591297     t=     4492.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76097 E=    -119.609462397078     steps=  107 RMS= 0.77113E-02 Markov E=    -120.711184591297     t=     4492.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76098 E=    -120.109497510128     steps=  142 RMS= 0.71116E-02 Markov E=    -120.711184591297     t=     4492.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76099 E=    -119.352835054841     steps=  144 RMS= 0.72298E-02 Markov E=    -120.711184591297     t=     4492.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76100 E=    -119.388157842467     steps=  117 RMS= 0.79690E-02 Markov E=    -120.711184591297     t=     4492.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76101 E=    -119.613341606245     steps=   94 RMS= 0.56928E-02 Markov E=    -120.711184591297     t=     4492.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76102 E=    -120.711466480769     steps=   63 RMS= 0.75591E-02 Markov E=    -120.711184591297     t=     4492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76103 E=    -119.089301654160     steps=  116 RMS= 0.78534E-02 Markov E=    -120.711466480769     t=     4492.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76104 E=    -119.685328352983     steps=  153 RMS= 0.54343E-02 Markov E=    -120.711466480769     t=     4492.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76105 E=    -119.842351483595     steps=  135 RMS= 0.71817E-02 Markov E=    -120.711466480769     t=     4492.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76106 E=    -120.108801947143     steps=   85 RMS= 0.76410E-02 Markov E=    -120.711466480769     t=     4492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76107 E=    -119.341889348219     steps=   91 RMS= 0.68708E-02 Markov E=    -120.711466480769     t=     4492.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76108 E=    -119.904168117756     steps=   92 RMS= 0.74599E-02 Markov E=    -120.711466480769     t=     4492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76109 E=    -119.486925733345     steps=   74 RMS= 0.73643E-02 Markov E=    -120.711466480769     t=     4492.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76110 E=    -120.246381188641     steps=   66 RMS= 0.68486E-02 Markov E=    -120.711466480769     t=     4493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76111 E=    -120.304284177578     steps=   63 RMS= 0.51866E-02 Markov E=    -120.711466480769     t=     4493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76112 E=    -118.728129200891     steps=   83 RMS= 0.75223E-02 Markov E=    -120.711466480769     t=     4493.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76113 E=    -120.711276693296     steps=   60 RMS= 0.71774E-02 Markov E=    -120.711466480769     t=     4493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76114 E=    -119.124700366978     steps=   79 RMS= 0.68412E-02 Markov E=    -120.711276693296     t=     4493.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76115 E=    -119.948381492036     steps=  149 RMS= 0.66284E-02 Markov E=    -120.711276693296     t=     4493.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76116 E=    -120.221468176645     steps=   60 RMS= 0.69416E-02 Markov E=    -120.711276693296     t=     4493.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76117 E=    -119.276084280894     steps=  107 RMS= 0.65598E-02 Markov E=    -120.711276693296     t=     4493.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76118 E=    -118.128443952947     steps=  107 RMS= 0.66727E-02 Markov E=    -120.711276693296     t=     4493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76119 E=    -119.231556049967     steps=  116 RMS= 0.75163E-02 Markov E=    -120.711276693296     t=     4493.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76120 E=    -119.048670215758     steps=  106 RMS= 0.66916E-02 Markov E=    -120.711276693296     t=     4493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76121 E=    -118.848975134296     steps=  102 RMS= 0.76400E-02 Markov E=    -120.711276693296     t=     4493.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76122 E=    -119.364371053748     steps=   61 RMS= 0.61776E-02 Markov E=    -120.711276693296     t=     4493.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76123 E=    -120.096522296329     steps=  123 RMS= 0.65467E-02 Markov E=    -120.711276693296     t=     4493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76124 E=    -119.833885409247     steps=   78 RMS= 0.68932E-02 Markov E=    -120.711276693296     t=     4493.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76125 E=    -119.870868418232     steps=   86 RMS= 0.79239E-02 Markov E=    -120.711276693296     t=     4493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76126 E=    -120.710898298945     steps=   53 RMS= 0.72253E-02 Markov E=    -120.711276693296     t=     4493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76127 E=    -119.014319290325     steps=  105 RMS= 0.77048E-02 Markov E=    -120.710898298945     t=     4493.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76128 E=    -119.928604728700     steps=  125 RMS= 0.62903E-02 Markov E=    -120.710898298945     t=     4493.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76129 E=    -120.711236057668     steps=   67 RMS= 0.77289E-02 Markov E=    -120.710898298945     t=     4494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76130 E=    -120.269491950508     steps=   68 RMS= 0.59170E-02 Markov E=    -120.711236057668     t=     4494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76131 E=    -119.244820721745     steps=   91 RMS= 0.54276E-02 Markov E=    -120.711236057668     t=     4494.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76132 E=    -120.354141665161     steps=  137 RMS= 0.77413E-02 Markov E=    -120.711236057668     t=     4494.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76133 E=    -119.512106693043     steps=   96 RMS= 0.51038E-02 Markov E=    -120.711236057668     t=     4494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76134 E=    -120.060453545902     steps=   98 RMS= 0.78892E-02 Markov E=    -120.711236057668     t=     4494.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76135 E=    -120.711314788391     steps=   58 RMS= 0.73794E-02 Markov E=    -120.711236057668     t=     4494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76136 E=    -120.711955268954     steps=   57 RMS= 0.41909E-02 Markov E=    -120.711314788391     t=     4494.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76137 E=    -118.573685445238     steps=  108 RMS= 0.59805E-02 Markov E=    -120.711955268954     t=     4494.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76138 E=    -120.573083456052     steps=   47 RMS= 0.78697E-02 Markov E=    -120.711955268954     t=     4494.4
guidesymopt> initial guidesym value for identity orientation=    -20.22631282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13854966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30009021     iterations=     9 aa    -0.235291        -1.39518        0.650888    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46920162     iterations=    11 aa     0.850744       -0.277292         1.01094    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.13854966     iterations=     9 aa     -1.05573       -0.816694E-01     1.57569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34663215     iterations=     8 aa     0.861365        -1.40074        0.929300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46523525     iterations=    17 aa    -0.808863         1.62777        -1.93929    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59090627     iterations=    13 aa    -0.454542        -3.42199         1.67480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46523525     iterations=     8 aa     -1.45682        0.274270E-01   -0.251740    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46523525     iterations=    15 aa      1.58181        0.629967        0.364958    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12575537     iterations=    13 aa     -1.89288         1.98902       -0.548821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63916542     iterations=    15 aa     -1.05529        0.881462E-01    -1.68908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34663215     iterations=    10 aa    -0.743552         1.45594        0.805350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29961898     iterations=     9 aa      1.53843         2.00157       -0.729427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09597145     iterations=    14 aa    -0.762703        0.125925       -0.380089    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.13854966     iterations=    19 aa     -1.04785       -0.442481E-01     1.51258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59090627     iterations=    20 aa    -0.355920        -1.27364        -1.78535    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28767165     iterations=    14 aa     0.527026        -2.48350        0.162558E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13854966     iterations=     8 aa    -0.740659        0.583931        0.210824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63916542     iterations=    16 aa      1.07597       -0.927594         2.84964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30868393     iterations=    15 aa    -0.797746         1.89225        0.138936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42428326     iterations=     7 aa     0.664233E-01   -0.117109         1.98288    
guidesymopt> BEST orientation guidesym value     -21.13854966     for aa     -1.055726092       -0.8166944552E-01     1.575692821     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5730835     RMS=    0.7869658188E-02
guidesymcheck> mean and sd:         0.4278189813        0.3662721684 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        2.3694351680        2.3694351680       -3.3410153398
guidesymcheck> mean and sd:         0.4253303095        0.3222975549 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5849161712        1.8735382594       -3.4054245185
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76139 E=    -119.514937407745     steps=  131 RMS= 0.78934E-02 Markov E=    -120.573083456052     t=     4494.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76140 E=    -120.550845869209     steps=   73 RMS= 0.63875E-02 Markov E=    -120.573083456052     t=     4494.6
guidesymopt> initial guidesym value for identity orientation=    -20.32549932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49817463    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62137248     iterations=    22 aa     0.245970        -2.31646         1.11482    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76224855     iterations=    11 aa     0.864974       -0.694210        0.260311    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76224855     iterations=    17 aa     0.944394         2.16998        -1.33833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75122570     iterations=     9 aa      2.39991       -0.368076       -0.793445    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76224855     iterations=     9 aa    -0.650185         1.97485       -0.536013    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25598446     iterations=    17 aa    -0.398087        0.177592       -0.385843    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58795240     iterations=    16 aa      2.05747         1.99430        -1.27403    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18798424     iterations=    14 aa     0.282766        -2.27798       -0.716763    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62593327     iterations=     7 aa     0.420734         1.08106        0.691756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25598446     iterations=     7 aa      2.49339        -1.07069       -0.108062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51262711     iterations=     7 aa     -1.26782       -0.297440        0.771541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22344497     iterations=     9 aa     0.244777       -0.276440        -1.07690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75122570     iterations=    12 aa    -0.451858         2.52016         1.04144    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.18798424     iterations=    16 aa      2.26231       -0.349606        0.695189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22344497     iterations=     9 aa     -2.80351       -0.685499E-01    0.159557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23858888     iterations=     6 aa     0.465315         1.13342       -0.334491    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49601153     iterations=     8 aa      1.54927        0.679701        0.391096    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27493093     iterations=     6 aa      1.30242       -0.500448       -0.403741    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.18798424     iterations=    14 aa      2.31733       -0.126004        0.795582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24900444     iterations=    15 aa    -0.321019        0.358824         3.13071    
guidesymopt> BEST orientation guidesym value     -21.18798424     for aa     0.2827662573        -2.277979292       -0.7167632690     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5508459     RMS=    0.6387521019E-02
guidesymcheck> mean and sd:         0.3946243342        0.2611169122 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241250375        0.3112107075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5117724421        1.7983514705       -3.3635823430
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76141 E=    -119.692548970563     steps=  128 RMS= 0.68541E-02 Markov E=    -120.550845869209     t=     4494.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76142 E=    -120.573214808827     steps=   61 RMS= 0.73712E-02 Markov E=    -120.550845869209     t=     4494.7
guidesymopt> initial guidesym value for identity orientation=    -20.30199664    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45839030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15111533     iterations=    10 aa     -1.18822        -2.57447        0.551696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24156409     iterations=     8 aa     0.220959        0.206734        0.924348E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49378779     iterations=     7 aa      1.89532       -0.285097E-01    0.288686    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64832388     iterations=    18 aa     0.770640       -0.795857        0.406422E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57533457     iterations=    10 aa    -0.811391       -0.897205        -2.69262    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64832388     iterations=    18 aa    -0.298539        -1.25198        -1.72921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47005340     iterations=    11 aa     0.906974        -2.15617        0.981062    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72049524     iterations=    11 aa     0.774611         2.22113        0.604413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15625466     iterations=     9 aa      1.14883         1.58278        -2.05594    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47005340     iterations=    19 aa      2.66398        -1.05781         1.53439    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45839030     iterations=     9 aa     0.450062         3.02060        0.159964E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42424808     iterations=     7 aa     -1.21273        -1.14825        -1.17748    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42424808     iterations=     9 aa     -1.50743         1.05821         1.52236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25271049     iterations=    12 aa      2.60590        0.789187        0.306272    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42677405     iterations=    13 aa     0.508734         1.94298         1.66345    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72049524     iterations=    17 aa     0.881122E-01    -1.01923         1.87476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42726269     iterations=    16 aa      2.24375       -0.602239        -2.17752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23565961     iterations=     8 aa      1.37579         1.13073       -0.511039    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35222911     iterations=    11 aa      1.82163         1.81112       -0.874929    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72049524     iterations=    19 aa     0.937387        -1.03087         3.00063    
guidesymopt> BEST orientation guidesym value     -20.72049524     for aa     0.9373868961        -1.030874367         3.000634078     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5732148     RMS=    0.7371186199E-02
guidesymcheck> mean and sd:         0.4798469802        0.3785487390 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      64        2.2850815242        2.2850815242       -3.0423623506
guidesymcheck> mean and sd:         0.4597597945        0.3224598125 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7624506939        2.4210909857       -3.7485746013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76143 E=    -120.528947724792     steps=   83 RMS= 0.75451E-02 Markov E=    -120.573214808827     t=     4494.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76144 E=    -119.383264239918     steps=  142 RMS= 0.57630E-02 Markov E=    -120.573214808827     t=     4494.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76145 E=    -120.569542880235     steps=   76 RMS= 0.73909E-02 Markov E=    -120.573214808827     t=     4494.9
guidesymopt> initial guidesym value for identity orientation=    -20.33333082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46756109    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60972891     iterations=    12 aa    -0.325750         1.24256         2.02980    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46756109     iterations=    10 aa     -1.66924         2.58484        0.832751E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29167067     iterations=    18 aa      1.31876        0.770588         1.05170    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76048556     iterations=    18 aa     0.274244        -1.05815         2.09910    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17875138     iterations=     7 aa     0.412974        0.155792        0.299431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32593460     iterations=    17 aa    -0.454188E-01    -2.98695       -0.709644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60972891     iterations=    10 aa      1.56236        -2.16662         1.53361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44802175     iterations=    14 aa     -1.03410         1.36748         1.10840    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32593460     iterations=    13 aa      2.34263         1.44879        0.437485    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49470619     iterations=     9 aa      1.66774         1.18471         1.09238    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44802175     iterations=    12 aa     -1.12259         1.32234         1.19104    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46756109     iterations=     8 aa    -0.988433         2.90266        0.568590E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.20380659     iterations=    10 aa      2.19501       -0.489342        0.670007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74825967     iterations=    11 aa     -2.09282        0.385833        0.790810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43372323     iterations=    11 aa     0.125885        -2.21855        0.675385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29167067     iterations=    13 aa     0.805490        -1.41938        -1.50039    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20380659     iterations=    12 aa     0.663671         1.09755        -2.33147    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20380659     iterations=    12 aa     -1.13680       -0.593362         2.33067    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61714458     iterations=    18 aa     0.585701       -0.610001        0.187166E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44802175     iterations=    17 aa     0.388342         1.55420       -0.260580    
guidesymopt> BEST orientation guidesym value     -21.20380659     for aa      2.195010647       -0.4893416630        0.6700070067     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5695429     RMS=    0.7390873227E-02
guidesymcheck> mean and sd:         0.4248854549        0.3166754409 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4200324728        1.4200324728       -3.3779363529
guidesymcheck> mean and sd:         0.4346243086        0.3255314534 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76146 E=    -120.572358113981     steps=   60 RMS= 0.78124E-02 Markov E=    -120.569542880235     t=     4495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76147 E=    -120.570680217265     steps=   57 RMS= 0.69980E-02 Markov E=    -120.572358113981     t=     4495.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76148 E=    -118.306303715963     steps=  156 RMS= 0.65148E-02 Markov E=    -120.570680217265     t=     4495.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76149 E=    -118.682510906105     steps=   70 RMS= 0.63960E-02 Markov E=    -120.570680217265     t=     4495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76150 E=    -120.569974274668     steps=   62 RMS= 0.67638E-02 Markov E=    -120.570680217265     t=     4495.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76151 E=    -119.443849294893     steps=   85 RMS= 0.68192E-02 Markov E=    -120.569974274668     t=     4495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76152 E=    -119.861126175132     steps=   54 RMS= 0.67706E-02 Markov E=    -120.569974274668     t=     4495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76153 E=    -119.502244056957     steps=   94 RMS= 0.60264E-02 Markov E=    -120.569974274668     t=     4495.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76154 E=    -120.569917648372     steps=   56 RMS= 0.70474E-02 Markov E=    -120.569974274668     t=     4495.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76155 E=    -119.687743681986     steps=   91 RMS= 0.77653E-02 Markov E=    -120.569917648372     t=     4495.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76156 E=    -118.645990261474     steps=  100 RMS= 0.70435E-02 Markov E=    -120.569917648372     t=     4495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76157 E=    -120.077538089347     steps=   52 RMS= 0.78459E-02 Markov E=    -120.569917648372     t=     4495.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76158 E=    -119.606040985541     steps=   91 RMS= 0.79404E-02 Markov E=    -120.569917648372     t=     4495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76159 E=    -120.549737820885     steps=   77 RMS= 0.73724E-02 Markov E=    -120.569917648372     t=     4495.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76160 E=    -120.574232080579     steps=   89 RMS= 0.39405E-02 Markov E=    -120.569917648372     t=     4495.7
guidesymopt> initial guidesym value for identity orientation=    -20.32949373    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47994742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43473027     iterations=    11 aa      1.68186       -0.227083       -0.432455    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41251092     iterations=     7 aa     -2.08281        0.479327        -2.29736    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.20119962     iterations=    16 aa    -0.984003        -1.27097         3.00270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58052675     iterations=    13 aa    -0.747745        -2.02642        0.624482    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49791146     iterations=     6 aa      1.13329         1.69780        0.401121E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72377837     iterations=    24 aa     0.535575         2.24684        0.572801    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.20119962     iterations=    16 aa     0.684570         1.09830        -2.36830    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73573014     iterations=    19 aa      2.13341        0.833482       -0.296360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24481907     iterations=    10 aa     -1.51766        -1.60836        -1.33793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73573014     iterations=    14 aa    -0.315492         2.49896         1.00847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16577659     iterations=     7 aa     0.261184        0.421280         1.58172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58052675     iterations=     9 aa      1.15433       -0.166648        -1.50050    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59615839     iterations=     8 aa     -2.47096       -0.229000        0.873060    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72377837     iterations=    25 aa      2.37162        0.933372E-01   -0.784063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16577659     iterations=    12 aa     -2.11665         1.88353       -0.516157    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73573014     iterations=    17 aa    -0.958223        0.426142        -1.98683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27397891     iterations=     9 aa      1.41551        -2.69789        0.448791    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73573014     iterations=    21 aa     0.508389         2.32740        0.712501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24436121     iterations=    19 aa      1.49741        -2.40731       -0.239266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43119981     iterations=    14 aa     0.666995         1.48680       -0.575117    
guidesymopt> BEST orientation guidesym value     -21.20119962     for aa    -0.9840033948        -1.270965806         3.002697868     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5742321     RMS=    0.3940542025E-02
guidesymcheck> mean and sd:         0.4341956509        0.3279912351 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4221818885        0.3148451796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3912339715        1.5595735565       -3.3907664138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76161 E=    -119.929656829339     steps=   70 RMS= 0.67927E-02 Markov E=    -120.574232080579     t=     4495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76162 E=    -120.001593800526     steps=  152 RMS= 0.74444E-02 Markov E=    -120.574232080579     t=     4495.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76163 E=    -119.269419189182     steps=  108 RMS= 0.71240E-02 Markov E=    -120.574232080579     t=     4495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76164 E=    -119.116041971792     steps=   84 RMS= 0.66767E-02 Markov E=    -120.574232080579     t=     4495.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76165 E=    -120.547930760809     steps=   53 RMS= 0.69154E-02 Markov E=    -120.574232080579     t=     4496.0
guidesymopt> initial guidesym value for identity orientation=    -20.28799595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48045664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19113866     iterations=     6 aa     0.315427E-01     1.78519       -0.558224    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56491416     iterations=    16 aa    -0.544036         1.24828         2.30870    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60007453     iterations=     8 aa      1.25232         2.32829        -1.16024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47759140     iterations=    11 aa    -0.993239         1.39814         1.00461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50740352     iterations=    13 aa      1.64540         1.27366       -0.349481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12622407     iterations=     7 aa     0.947394E-01     3.03393       -0.806085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41871367     iterations=    19 aa     -1.45004       -0.297368        0.724455E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55860529     iterations=    15 aa     0.381489         1.10327        0.716602    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72376268     iterations=    18 aa    -0.330474       -0.844338         1.04306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47759140     iterations=    12 aa      1.24064        -1.15224         1.34922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55860529     iterations=     8 aa     -2.21758        0.433831        -1.23792    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.77887958     iterations=    11 aa     -2.01384        0.599530        0.667163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25447222     iterations=     6 aa     -1.68592       -0.300024        0.451875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17512099     iterations=    11 aa     0.848748        -2.65037        0.826761    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46695063     iterations=    20 aa     0.502698        0.814260       -0.217684    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.77887958     iterations=    10 aa     -2.12151        0.307441        0.838433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06684130     iterations=     9 aa      1.03059        0.561704         1.28925    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18762774     iterations=     7 aa     -1.95827        -2.59292       -0.626059    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28955038     iterations=     7 aa    -0.557715       -0.671920        -1.58241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72376268     iterations=    14 aa     0.480361         2.34865        0.735321    
guidesymopt> BEST orientation guidesym value     -20.77887958     for aa     -2.121513568        0.3074410813        0.8384331243     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5479308     RMS=    0.6915355752E-02
guidesymcheck> mean and sd:         0.4447239595        0.2740467184 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4564198347        0.3042198632 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      16        1.4853238799        2.1950598933       -3.9032722365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76166 E=    -120.106661904436     steps=   90 RMS= 0.79582E-02 Markov E=    -120.547930760809     t=     4496.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76167 E=    -120.390592310418     steps=   78 RMS= 0.65924E-02 Markov E=    -120.547930760809     t=     4496.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76168 E=    -119.167229442039     steps=   91 RMS= 0.53888E-02 Markov E=    -120.547930760809     t=     4496.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76169 E=    -120.085036512651     steps=   87 RMS= 0.57745E-02 Markov E=    -120.547930760809     t=     4496.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76170 E=    -119.990037017492     steps=   65 RMS= 0.60333E-02 Markov E=    -120.547930760809     t=     4496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76171 E=    -119.657929135586     steps=   79 RMS= 0.74199E-02 Markov E=    -120.547930760809     t=     4496.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76172 E=    -119.428053301967     steps=  157 RMS= 0.74729E-02 Markov E=    -120.547930760809     t=     4496.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76173 E=    -120.120688569254     steps=   72 RMS= 0.69158E-02 Markov E=    -120.547930760809     t=     4496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76174 E=    -120.114207140758     steps=   78 RMS= 0.55942E-02 Markov E=    -120.547930760809     t=     4496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76175 E=    -120.545607449480     steps=   73 RMS= 0.59733E-02 Markov E=    -120.547930760809     t=     4496.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76176 E=    -119.772931822589     steps=   81 RMS= 0.72283E-02 Markov E=    -120.545607449480     t=     4496.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76177 E=    -119.963013095575     steps=  127 RMS= 0.77099E-02 Markov E=    -120.545607449480     t=     4496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76178 E=    -119.757067812278     steps=  139 RMS= 0.73657E-02 Markov E=    -120.545607449480     t=     4496.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76179 E=    -119.401944223377     steps=   65 RMS= 0.49296E-02 Markov E=    -120.545607449480     t=     4496.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76180 E=    -120.573732241000     steps=  120 RMS= 0.52649E-02 Markov E=    -120.545607449480     t=     4496.9
guidesymopt> initial guidesym value for identity orientation=    -20.28273654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92953788    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39353371     iterations=     9 aa     0.297609        -1.27360        0.557656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22497193     iterations=     7 aa    -0.282719        -1.97312       -0.549307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29367511     iterations=    13 aa     -2.36495        -1.58051       -0.532393E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23373410     iterations=    13 aa      1.74695       -0.243399        -2.36164    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06878346     iterations=     9 aa     0.280870        -2.22979       -0.661019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.91078704     iterations=    24 aa      1.02068         1.60062         3.02769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91078704     iterations=    11 aa     -2.24682       -0.273014         1.11104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91078704     iterations=    25 aa     0.668106       -0.864353       -0.164768    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91078704     iterations=    12 aa    -0.381722         2.09151       -0.695481    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91078704     iterations=    14 aa    -0.239648        -1.23022        -1.67009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00601861     iterations=    12 aa     0.295756        -1.43172        -2.48256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23183917     iterations=     7 aa     -1.56361        -1.07124         1.56812    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91078704     iterations=    10 aa     -2.18775        0.112092        0.925515    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.06878346     iterations=     9 aa      1.59676        -1.47058        0.128477    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92953788     iterations=    12 aa     -1.07893         2.49930         1.21420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28294763     iterations=    13 aa      1.21111         1.09625         1.36958    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23183917     iterations=    11 aa    -0.519427         1.69940        -1.22056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92953788     iterations=    18 aa     0.941952         2.15995        0.566126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59382907     iterations=     9 aa     0.890740        0.439715       -0.145429    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39132346     iterations=    10 aa      1.55648       -0.974178        -1.99018    
guidesymopt> BEST orientation guidesym value     -21.06878346     for aa     0.2808702963        -2.229786123       -0.6610188311     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5737322     RMS=    0.5264870006E-02
guidesymcheck> mean and sd:         0.4805906711        0.3815971209 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.8150110354        1.8150110354       -3.4087379815
guidesymcheck> mean and sd:         0.4532901226        0.3220597515 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76181 E=    -120.027806934343     steps=   57 RMS= 0.79757E-02 Markov E=    -120.573732241000     t=     4496.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76182 E=    -119.780945712382     steps=   96 RMS= 0.79925E-02 Markov E=    -120.573732241000     t=     4497.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76183 E=    -120.549247577506     steps=   75 RMS= 0.72628E-02 Markov E=    -120.573732241000     t=     4497.0
guidesymopt> initial guidesym value for identity orientation=    -20.37163362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46587561    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90270610     iterations=    12 aa     0.789874       -0.779952        0.814370E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43228948     iterations=     9 aa      1.57675        0.948862        -1.50569    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16125563     iterations=    16 aa      1.49697        -1.56172        0.359311E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46587561     iterations=    17 aa     0.182983E-01   -0.858802E-01    0.176858    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44674826     iterations=    15 aa      1.26920       -0.511179        -2.42086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19789424     iterations=     9 aa     0.899005         1.09300        -1.70525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22122997     iterations=    13 aa      1.50620        0.394753       -0.808035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51723922     iterations=    10 aa     -1.44285        -1.64042        0.393917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46587561     iterations=     8 aa      2.11765        -2.41649       -0.793832E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26297185     iterations=    10 aa    -0.640163        -2.94749       -0.459639    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.16125563     iterations=    17 aa      2.35015        0.843993         1.23058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25323141     iterations=     6 aa     0.542044       -0.277998         2.16149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36698256     iterations=    18 aa     -1.54552        0.848409       -0.599813    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16125563     iterations=    12 aa      1.67292        -1.37906        0.170623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49600069     iterations=     9 aa      1.39973        -1.25305        -1.28974    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49600069     iterations=    11 aa     -1.21797         1.06369        -1.40341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14928835     iterations=     9 aa      1.13304        0.401909        0.999063    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90270610     iterations=     9 aa     0.999146       -0.526596        0.606856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29684326     iterations=    10 aa     0.229873        0.189940        0.643880E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81756371     iterations=    21 aa      1.86793         1.28871       -0.721318E-01
guidesymopt> BEST orientation guidesym value     -21.16125563     for aa      1.672924804        -1.379061014        0.1706233764     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5492476     RMS=    0.7262786246E-02
guidesymcheck> mean and sd:         0.4552849570        0.3624646443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5796818436        1.5796818436       -3.3833819978
guidesymcheck> mean and sd:         0.4446142554        0.3314068536 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76184 E=    -120.153064954901     steps=   78 RMS= 0.59761E-02 Markov E=    -120.549247577506     t=     4497.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76185 E=    -118.831889937193     steps=  132 RMS= 0.69361E-02 Markov E=    -120.549247577506     t=     4497.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76186 E=    -119.493779049550     steps=  126 RMS= 0.49466E-02 Markov E=    -120.549247577506     t=     4497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76187 E=    -119.944278290672     steps=   72 RMS= 0.77222E-02 Markov E=    -120.549247577506     t=     4497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76188 E=    -119.975070418730     steps=   85 RMS= 0.71849E-02 Markov E=    -120.549247577506     t=     4497.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76189 E=    -119.085993277983     steps=  111 RMS= 0.66896E-02 Markov E=    -120.549247577506     t=     4497.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76190 E=    -119.473562554933     steps=  145 RMS= 0.72830E-02 Markov E=    -120.549247577506     t=     4497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76191 E=    -120.118807645391     steps=   70 RMS= 0.78171E-02 Markov E=    -120.549247577506     t=     4497.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76192 E=    -119.986836601485     steps=  153 RMS= 0.65464E-02 Markov E=    -120.549247577506     t=     4497.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76193 E=    -119.401915992286     steps=  110 RMS= 0.66838E-02 Markov E=    -120.549247577506     t=     4497.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76194 E=    -120.234174371159     steps=  170 RMS= 0.69037E-02 Markov E=    -120.549247577506     t=     4497.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76195 E=    -120.570360819326     steps=   64 RMS= 0.68123E-02 Markov E=    -120.549247577506     t=     4497.8
guidesymopt> initial guidesym value for identity orientation=    -20.36329555    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25462480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80465480     iterations=     8 aa    -0.531301E-01   -0.956105         1.32197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62571584     iterations=     7 aa     -2.17016        0.910846        -1.37934    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46810402     iterations=     8 aa      1.32411        -1.35660        -1.40290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35429085     iterations=    13 aa    -0.106167        0.380344         2.35466    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25462480     iterations=    10 aa     -1.51442        -2.13616        -1.37283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37318620     iterations=    12 aa     -1.57413        0.647633       -0.387989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62013511     iterations=    11 aa     -2.43274        -1.01129         1.09059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.25462480     iterations=     9 aa     -1.14120       -0.295944         1.93185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27147657     iterations=    12 aa     -1.84925        -2.38845        0.382333    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35429085     iterations=     9 aa    -0.893947        -2.73364        0.253007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62571584     iterations=     9 aa     -2.04501       -0.423352       -0.721695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80465480     iterations=    11 aa     0.648589         2.21710        0.506137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55040543     iterations=    12 aa     0.494342E-01   -0.877317E-01     1.25185    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43939206     iterations=     8 aa    -0.901827        -1.95324        0.146416    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38145336     iterations=    11 aa      2.47695        0.667423        0.860353E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.25462480     iterations=     8 aa    -0.793745        -2.30784        -1.15575    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62571584     iterations=    15 aa     -1.33547        -1.50452        0.826195E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37318620     iterations=    10 aa     -1.66377       -0.442060        0.583820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42378906     iterations=    12 aa     -1.75114       -0.375933E-01    -2.33902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37318620     iterations=    14 aa     -1.61776        0.500908       -0.253460    
guidesymopt> BEST orientation guidesym value     -21.25462480     for aa     -1.141200872       -0.2959442910         1.931852425     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5703608     RMS=    0.6812343122E-02
guidesymcheck> mean and sd:         0.4182881906        0.3092781605 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4160245386        0.3178840606 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.5258736238        1.6918492581       -3.3785912393
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76196 E=    -119.175758034620     steps=  120 RMS= 0.79358E-02 Markov E=    -120.570360819326     t=     4497.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76197 E=    -120.549291257354     steps=   64 RMS= 0.61603E-02 Markov E=    -120.570360819326     t=     4498.0
guidesymopt> initial guidesym value for identity orientation=    -20.39889748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61491806    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74017267     iterations=    10 aa      1.25216        0.456178         2.02426    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82484909     iterations=     7 aa      2.33025        -1.01052        -1.03830    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27638069     iterations=    17 aa     0.300301         1.11756        -1.86278    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38543467     iterations=     9 aa     -1.61405        0.669678        -2.18316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51879485     iterations=    16 aa      1.90505        0.546788       -0.171466    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82484909     iterations=    14 aa      2.09844        0.914746       -0.273836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48810254     iterations=    12 aa     -1.01238        -1.90030        0.714085E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44481304     iterations=    13 aa    -0.111997         2.30975       -0.170403    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50262376     iterations=     9 aa    -0.974231         1.52722        -1.84168    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51879485     iterations=     9 aa      1.99422        0.177049       -0.417831    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23082325     iterations=     8 aa      2.29633       -0.742006E-01     1.50062    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41600812     iterations=     7 aa    -0.584099        -1.45226       -0.616471    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41270489     iterations=    10 aa    -0.274296        0.398144         3.04015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74017267     iterations=     8 aa     0.674724E-01     2.21124       -0.954996    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48810254     iterations=    13 aa      1.18642       -0.577906E-01    -1.93015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48810254     iterations=     7 aa     0.711478        0.700389       -0.443984    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50262376     iterations=    22 aa     -1.18715       -0.968760        0.803332    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48810254     iterations=     7 aa     -2.11550       -0.780149       -0.751847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41270489     iterations=    10 aa     0.899748E-01    0.327646         1.32326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82484909     iterations=    22 aa     0.998226         2.09379        0.470728    
guidesymopt> BEST orientation guidesym value     -21.27638069     for aa     0.3003011514         1.117564474        -1.862782083     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5492913     RMS=    0.6160263693E-02
guidesymcheck> mean and sd:         0.4140247788        0.3100023514 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4066449977        0.3125249787 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.4328160634        1.6027765134       -3.3880475071
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76198 E=    -120.211927098213     steps=  141 RMS= 0.74312E-02 Markov E=    -120.549291257354     t=     4498.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76199 E=    -119.557582477344     steps=  113 RMS= 0.77989E-02 Markov E=    -120.549291257354     t=     4498.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76200 E=    -120.549488852264     steps=   80 RMS= 0.59176E-02 Markov E=    -120.549291257354     t=     4498.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76201 E=    -119.892400862926     steps=  142 RMS= 0.55815E-02 Markov E=    -120.549488852264     t=     4498.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76202 E=    -120.176182794023     steps=   66 RMS= 0.78887E-02 Markov E=    -120.549488852264     t=     4498.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76203 E=    -119.328193038503     steps=  104 RMS= 0.68878E-02 Markov E=    -120.549488852264     t=     4498.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76204 E=    -119.113210057667     steps=  101 RMS= 0.64472E-02 Markov E=    -120.549488852264     t=     4498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76205 E=    -119.842699902986     steps=   79 RMS= 0.71932E-02 Markov E=    -120.549488852264     t=     4498.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76206 E=    -120.418627796062     steps=  116 RMS= 0.77896E-02 Markov E=    -120.549488852264     t=     4498.6
guidesymopt> initial guidesym value for identity orientation=    -20.27494471    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13911820    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63374350     iterations=     9 aa    -0.181524       -0.156102E-01    -2.50468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62772036     iterations=     9 aa     -2.49278        0.581379E-01    0.743019    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35775835     iterations=    13 aa     -2.68214        -1.28042        0.181610    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13911820     iterations=     7 aa      2.11653       -0.646125        0.567734    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10200516     iterations=     7 aa    -0.724355         2.65240       -0.938618    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54551117     iterations=     5 aa     -1.11274       -0.790570         1.46220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20806974     iterations=    11 aa     0.400503E-01    -1.52119         1.44233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54299063     iterations=    10 aa     0.770104        0.476041       -0.222780    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69536985     iterations=    27 aa     0.143775        -1.10290        -1.11314    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50392353     iterations=    20 aa     0.773775       -0.769476        0.641799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32943646     iterations=     9 aa      1.90740       -0.767195       -0.855644    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57518265     iterations=    11 aa     -1.15630       -0.991886        -1.02765    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66472345     iterations=     6 aa     0.225535        -2.21478         1.05318    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54551117     iterations=    20 aa     0.190634        -2.30822        -1.54475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66856003     iterations=    24 aa     -2.25854         1.63739         1.45911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66472345     iterations=    17 aa     -1.48144        -1.40436       -0.412677E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66472345     iterations=    23 aa     -1.89914         1.89413        -1.64548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61829016     iterations=    17 aa      1.55345        -2.54475        -1.31321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69536985     iterations=     7 aa     0.580271       -0.878228       -0.294999    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13911820     iterations=    12 aa     0.991485        -1.93825       -0.349227    
guidesymopt> BEST orientation guidesym value     -21.13911820     for aa      2.116534474       -0.6461251289        0.5677337698     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4186278     RMS=    0.7789583362E-02
guidesymcheck> mean and sd:         0.4116044022        0.3082805241 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4374924610        0.3396792534 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76207 E=    -120.500862815241     steps=  100 RMS= 0.68954E-02 Markov E=    -120.418627796062     t=     4498.7
guidesymopt> initial guidesym value for identity orientation=    -20.33272164    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79806101    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85958188     iterations=    12 aa     -1.02755        -2.47858        -1.48884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27765294     iterations=     8 aa     -1.45989        0.856819        -1.59481    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79806101     iterations=    13 aa     -3.06096       -0.441928        0.217190    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90486561     iterations=    27 aa      1.71149         1.25471       -0.470210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62515080     iterations=     6 aa     -1.29396         1.50618       -0.483384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85958188     iterations=     9 aa      2.03652         1.20055         1.10757    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90486561     iterations=    13 aa    -0.155825         2.17081        0.735737    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79806101     iterations=     9 aa    -0.845235E-01   -0.148154        -1.89289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62515080     iterations=     8 aa     -1.66664        -1.68422         1.53340    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85958188     iterations=    14 aa     0.945512        -2.01786       -0.764594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59441796     iterations=    10 aa     0.448365        -1.20485         1.17802    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90486561     iterations=    21 aa     0.441179         2.06667        0.407416    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79631060     iterations=    13 aa     0.471899        0.868734        0.476391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37215292     iterations=    18 aa    -0.748469        0.126657         2.67696    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79631060     iterations=    12 aa    -0.246161         1.11171         1.77042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79631060     iterations=     9 aa     -1.74240        -1.29378       -0.201229    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90486561     iterations=    16 aa     0.713475         1.97111        0.243097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47200142     iterations=    12 aa      2.15099       -0.576653E-01     1.75835    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50944496     iterations=    16 aa     -1.73661       -0.340995        0.538711    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39263867     iterations=     9 aa      2.36791         1.23313       -0.971588    
guidesymopt> BEST orientation guidesym value     -20.90486561     for aa     0.7134748530         1.971114138        0.2430965192     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5008628     RMS=    0.6895363318E-02
guidesymcheck> mean and sd:         0.4711108595        0.3670986259 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.9116717683        1.9116717683       -3.5259589465
      48        1.9271860829        1.9271860829       -3.1208838677
guidesymcheck> suggest replacing atom       48 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76208 E=     -119.1922769337 steps=   64 RMS= 0.72245E-02                               t=     4498.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76209 E=     -119.3300247605 steps=   54 RMS= 0.64154E-02                               t=     4498.8
guidesymcheck> mean and sd:         0.4457038810        0.2973415810 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.3616726770        3.2733444454       -2.2514102319
      25        1.7072748131        1.9280798413       -3.2398008942
guidesymcheck> suggest replacing atom       25 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76210 E=     -119.6607321012 steps=   68 RMS= 0.73264E-02                               t=     4498.8
guidesymcheck> suggest replacing atom       55 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76211 E=     -118.9395728795 steps=   54 RMS= 0.49120E-02                               t=     4498.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76212 E=    -119.463090270399     steps=  128 RMS= 0.70164E-02 Markov E=    -120.500862815241     t=     4498.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76213 E=    -120.483448345360     steps=   61 RMS= 0.68579E-02 Markov E=    -120.500862815241     t=     4499.0
guidesymopt> initial guidesym value for identity orientation=    -20.40861301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09374513    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29506281     iterations=    28 aa      1.71274        -1.40451        -1.40696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45657129     iterations=    10 aa     -1.38431        0.154828       -0.228524E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82856666     iterations=    19 aa     -2.25920         1.97838       -0.850229E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45657129     iterations=     9 aa      1.74956       -0.383740E-01    0.110720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45657129     iterations=     5 aa    -0.769472         1.40090        -1.57752    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.17449931     iterations=    16 aa    -0.844934        0.548142        0.426346    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55032921     iterations=     7 aa     0.262429        -1.73850        -1.95796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79164057     iterations=    18 aa     0.119977        -1.11368         1.21777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40869208     iterations=    11 aa      1.31201        -1.67964         1.12732    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77959272     iterations=    18 aa     0.399761         2.18834        0.550518    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71384133     iterations=    13 aa      1.70283       -0.472222         2.05167    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63809398     iterations=    11 aa     0.373935        -1.04479        0.439747    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44240769     iterations=    13 aa      2.96692       -0.479812        0.389488    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17449931     iterations=     8 aa     -1.15028       -0.706863         2.42015    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17449931     iterations=    10 aa     0.966478         1.07313        -2.64016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69870038     iterations=    12 aa    -0.595362E-01   -0.174328        0.780811    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09374513     iterations=     7 aa     -2.37568       -0.113040        0.867272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71384133     iterations=    17 aa     -1.87093       -0.258075        -2.26597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54510425     iterations=     7 aa     -2.56909        -1.00751        0.778921E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79164057     iterations=    10 aa     -1.12927       -0.233394        -1.43822    
guidesymopt> BEST orientation guidesym value     -21.17449931     for aa     -1.150282013       -0.7068633001         2.420147899     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4834483     RMS=    0.6857893393E-02
guidesymcheck> mean and sd:         0.4566809762        0.3663539066 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4694742769        0.3908112503 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7884009455        2.7630557092       -3.7372139884
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76214 E=    -119.565472934727     steps=  140 RMS= 0.78543E-02 Markov E=    -120.483448345360     t=     4499.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76215 E=    -119.904245034652     steps=   64 RMS= 0.57589E-02 Markov E=    -120.483448345360     t=     4499.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76216 E=    -120.499134008919     steps=   58 RMS= 0.75359E-02 Markov E=    -120.483448345360     t=     4499.1
guidesymopt> initial guidesym value for identity orientation=    -20.31354196    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43348100    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59070424     iterations=     7 aa      1.34741        -1.29117       -0.980673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45810000     iterations=     8 aa     -1.98389       -0.864645        -1.19538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41833600     iterations=    11 aa     0.893173        -2.45445        0.184449    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.23941180     iterations=    24 aa     0.719700         1.09205        -2.40986    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62248586     iterations=    24 aa    -0.905515        -1.14698        -1.11194    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59482682     iterations=    15 aa      1.53478        0.561416        0.241124    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51171478     iterations=    15 aa      1.09879         1.16795         1.62016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97306237     iterations=    17 aa     0.940436         1.84218        0.139640    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28587918     iterations=     9 aa      1.84815       -0.802270       -0.957652    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97306237     iterations=    15 aa    -0.501670       -0.954023        0.182563    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.23941180     iterations=    12 aa      1.86686         2.16851         1.50595    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46264107     iterations=     8 aa      1.35070         2.08366       -0.616238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59482682     iterations=    15 aa     -1.38006        0.891259        -1.20838    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.23941180     iterations=     9 aa     0.168234         1.09847        -1.66356    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.23941180     iterations=    22 aa     0.976965E-01     1.08721        -1.55233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72918246     iterations=    13 aa     -2.46930        -1.82090        0.212253    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.97306237     iterations=    14 aa      1.05667         1.77526        0.597462E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17225430     iterations=     9 aa     -1.34675        0.790896       -0.261363    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30072350     iterations=     9 aa     -1.27532       -0.826719        0.137388    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90747926     iterations=    13 aa     0.665958        0.722697        0.532040E-02
guidesymopt> BEST orientation guidesym value     -21.23941180     for aa     0.1682341989         1.098467947        -1.663555674     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4991340     RMS=    0.7535902793E-02
guidesymcheck> mean and sd:         0.4202867072        0.3212686747 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4440227235        0.3856472718 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9697530596        2.8656362929       -3.6990643559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76217 E=    -119.732731419814     steps=   65 RMS= 0.79049E-02 Markov E=    -120.499134008919     t=     4499.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76218 E=    -119.488868383885     steps=  100 RMS= 0.65490E-02 Markov E=    -120.499134008919     t=     4499.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76219 E=    -120.872988616239     steps=  147 RMS= 0.54156E-02 Markov E=    -120.499134008919     t=     4499.4
guidesymopt> initial guidesym value for identity orientation=    -20.22938304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23093418    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.23093418     iterations=    13 aa     0.995831         3.06903         1.49439    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.95869326     iterations=    10 aa    -0.600502         1.06615         2.29822    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23093418     iterations=    32 aa    -0.371392        -2.36678        -1.00841    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47126551     iterations=    11 aa     -1.71961       -0.782261        -1.99439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22235278     iterations=     8 aa    -0.654016E-01    -1.02594       -0.192354    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51382956     iterations=    10 aa     -1.06132        -1.00946         1.66634    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19138817     iterations=     9 aa     -2.74938        -1.08107        0.811089    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73923467     iterations=    14 aa     -1.50700        -2.62231         1.37677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95869326     iterations=    12 aa     0.285186        0.929102        0.844422    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.23093418     iterations=     7 aa    -0.588450        0.756240       -0.243813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64503858     iterations=     9 aa     -1.02036       -0.261469        -1.31150    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.23093418     iterations=     9 aa    -0.170260         1.00202        -1.14859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64503858     iterations=     9 aa     -1.12559       -0.749936E-02    -1.74864    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59971317     iterations=    16 aa     -2.45131         1.77114       -0.110088    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46704996     iterations=    15 aa    -0.427929       -0.464476        0.959352E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39369754     iterations=    22 aa     -3.16792        0.375476        0.307701    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51382956     iterations=     9 aa      1.87241       -0.175796        0.181354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30153861     iterations=     9 aa     0.202771         1.31935        0.209400E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23093418     iterations=     9 aa     0.258072         1.10101        -1.86504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22235278     iterations=     9 aa     0.873448       -0.737271         1.49386    
guidesymopt> BEST orientation guidesym value     -21.23093418     for aa    -0.5884501190        0.7562401658       -0.2438133467     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8729886     RMS=    0.5415649929E-02
guidesymcheck> mean and sd:         0.3938767446        0.3228788077 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5860668882        1.5860668882       -3.1616477271
guidesymcheck> mean and sd:         0.4144726555        0.3624866468 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.7344349523        2.4525390740       -2.8260382332
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76220 E=    -119.737120835592     steps=  121 RMS= 0.67406E-02 Markov E=    -120.872988616239     t=     4499.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76221 E=    -121.200517653909     steps=  123 RMS= 0.61147E-02 Markov E=    -120.872988616239     t=     4499.5
guidesymopt> initial guidesym value for identity orientation=    -20.29181301    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79147807    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87645318     iterations=    10 aa    -0.159294         2.30840        0.779139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40948382     iterations=    14 aa     0.433578        -1.81875        -2.03451    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29944982     iterations=     9 aa      2.58079         1.32529       -0.216021    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35093875     iterations=    20 aa    -0.211419       -0.641403        0.934275    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13513767     iterations=    24 aa     0.625433        -2.10866       -0.602150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40948382     iterations=    15 aa     0.312464         1.93488         2.18220    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40948382     iterations=    11 aa      1.21450        0.976101         1.12514    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40948382     iterations=    12 aa     -1.05615        -1.62035         1.46004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22465465     iterations=     7 aa      1.26519        0.176660        0.694436    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87645318     iterations=    18 aa    -0.976967         2.25530         1.09588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76048126     iterations=    10 aa     0.966179        0.675786         2.24947    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13513767     iterations=     9 aa    -0.119423         1.07836        -1.27199    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87645318     iterations=    26 aa     -1.15782        0.429899        -2.31046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71285437     iterations=    10 aa     0.810792       -0.260440        0.868215    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45712926     iterations=    18 aa     0.933480        -1.67728        -1.18888    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33090441     iterations=     8 aa     -1.43813       -0.201067         2.49164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79147807     iterations=    13 aa     -1.71285        -1.39804       -0.135944    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34797574     iterations=    12 aa     0.144291        0.135471E-01     2.62923    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79147807     iterations=     8 aa     0.755855        -2.35862         1.09785    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71285437     iterations=    29 aa    -0.745777       -0.928961        -2.71682    
guidesymopt> BEST orientation guidesym value     -21.13513767     for aa    -0.1194234365         1.078361732        -1.271993737     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2005177     RMS=    0.6114723928E-02
guidesymcheck> mean and sd:         0.4273732558        0.3425054420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.6135392585        1.6135392585       -3.3825448265
guidesymcheck> mean and sd:         0.4394502017        0.3676385482 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8676708618        2.5402172326       -3.6345804684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76222 E=    -119.298367082562     steps=   68 RMS= 0.63640E-02 Markov E=    -121.200517653909     t=     4499.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76223 E=    -120.349198560994     steps=   69 RMS= 0.76247E-02 Markov E=    -121.200517653909     t=     4499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76224 E=    -120.165171077851     steps=   72 RMS= 0.56903E-02 Markov E=    -121.200517653909     t=     4499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76225 E=    -121.200849340401     steps=   65 RMS= 0.62627E-02 Markov E=    -121.200517653909     t=     4499.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76226 E=    -120.358646272707     steps=   69 RMS= 0.46062E-02 Markov E=    -121.200849340401     t=     4499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76227 E=    -121.201090433744     steps=   52 RMS= 0.57621E-02 Markov E=    -121.200849340401     t=     4499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76228 E=    -119.387197351851     steps=   65 RMS= 0.69700E-02 Markov E=    -121.201090433744     t=     4499.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76229 E=    -121.200647398971     steps=   58 RMS= 0.72780E-02 Markov E=    -121.201090433744     t=     4499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76230 E=    -119.901093638272     steps=  108 RMS= 0.78663E-02 Markov E=    -121.200647398971     t=     4499.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76231 E=    -121.047443925602     steps=   74 RMS= 0.75071E-02 Markov E=    -121.200647398971     t=     4500.0
guidesymopt> initial guidesym value for identity orientation=    -20.25757199    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41432147    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24252664     iterations=    10 aa     0.341016        -2.08553        -1.99842    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96483647     iterations=     9 aa     0.125684         1.73167        -1.77259    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67376749     iterations=     9 aa      1.97034         1.03637       -0.539175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64580023     iterations=    15 aa     0.569479        0.688600        0.122295    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75917192     iterations=     9 aa      1.12788        0.198730         1.92434    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18448407     iterations=     8 aa     -1.51269        0.675804       -0.101905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41432147     iterations=    17 aa     0.120977        0.162690         2.47753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17494740     iterations=    10 aa     -1.54158         1.53037       -0.717474    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64680893     iterations=    13 aa     0.626453       -0.673852       -0.214576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67376749     iterations=    21 aa     0.202002        -1.05094         1.45747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20111716     iterations=    11 aa    -0.235529        -1.39069        -2.49586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55159474     iterations=    12 aa     -2.21682        0.587283        -1.20379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87467583     iterations=     9 aa     -1.24212        -2.31901        0.646230    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67376749     iterations=    13 aa     -1.20119        0.395462        -2.30678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94043589     iterations=    13 aa     -1.24067         2.04740        -1.96386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22980928     iterations=     7 aa      2.85138        0.847299        0.915452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25742808     iterations=     6 aa     0.993058         1.48951       -0.945971    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01111898     iterations=     9 aa     -2.55515        -1.60987        0.809802    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25742808     iterations=    10 aa    -0.187656         1.68596        0.849230E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20111716     iterations=     5 aa     0.305425         2.56311        -1.41004    
guidesymopt> BEST orientation guidesym value     -20.75917192     for aa      1.127881686        0.1987303228         1.924343422     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0474439     RMS=    0.7507066453E-02
guidesymcheck> mean and sd:         0.4687376493        0.3590074527 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6082115750        1.6082115750       -3.1570086738
      13        1.6927710882        1.6927710882       -3.4743615435
guidesymcheck> suggest replacing atom       13 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76232 E=     -119.6973404970 steps=   80 RMS= 0.61202E-02                               t=     4500.1
guidesymcheck> suggest replacing atom       48 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76233 E=     -119.8794695376 steps=   65 RMS= 0.74983E-02                               t=     4500.1
guidesymcheck> mean and sd:         0.4702447595        0.3542460529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      64        1.6242181449        1.7057700629       -2.9546876003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76234 E=    -119.711212886482     steps=   86 RMS= 0.66609E-02 Markov E=    -121.047443925602     t=     4500.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76235 E=    -120.949082182770     steps=   73 RMS= 0.61125E-02 Markov E=    -121.047443925602     t=     4500.2
guidesymopt> initial guidesym value for identity orientation=    -20.21888088    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33553099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04975564     iterations=    10 aa    -0.903858         2.10930        -1.90909    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68071265     iterations=    12 aa     0.962559E-01    0.939953         1.21087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99968231     iterations=     9 aa      2.41915       -0.463812         1.47849    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68071265     iterations=    20 aa     -2.44513        0.462712       -0.993014    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74175153     iterations=    15 aa     0.165083         2.24292        0.620547    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93816782     iterations=     6 aa    -0.743467        -2.04016        -1.92692    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17072256     iterations=     8 aa     0.142431        0.497418        0.748182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25438010     iterations=    23 aa     0.133357        -1.42559        0.436185E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25438010     iterations=     7 aa     -2.22965        0.176423         1.92462    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15375321     iterations=     9 aa     0.453769E-01     1.03206       -0.687350    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33553099     iterations=    13 aa    -0.149679       -0.137628        -2.80769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14683148     iterations=     8 aa      1.83170        -1.67416        0.876918    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11409870     iterations=     8 aa     0.636335        -1.74103        0.685872    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35315347     iterations=     7 aa    -0.540759        -3.08807        0.268595    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06328674     iterations=    23 aa      2.36214        0.632565         1.02666    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28773652     iterations=     7 aa    -0.412120         2.13415        0.232019E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33553099     iterations=     9 aa      2.49288         1.88297       -0.222723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28537243     iterations=    19 aa     0.482966        -2.07735        -1.92451    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76360402     iterations=    12 aa     -2.32302        0.144914        0.891657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15375321     iterations=     8 aa     0.243773         1.03370        -1.02730    
guidesymopt> BEST orientation guidesym value     -21.06328674     for aa      2.362136337        0.6325645760         1.026664709     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9490822     RMS=    0.6112487807E-02
guidesymcheck> mean and sd:         0.4036382404        0.3274635249 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4039908059        0.3375820239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.5973304206        2.7574914403       -3.3617616444
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76236 E=    -120.290095895510     steps=   86 RMS= 0.60976E-02 Markov E=    -120.949082182770     t=     4500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76237 E=    -120.951781973061     steps=   62 RMS= 0.63568E-02 Markov E=    -120.949082182770     t=     4500.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76238 E=    -121.047417003692     steps=   71 RMS= 0.62249E-02 Markov E=    -120.951781973061     t=     4500.3
guidesymopt> initial guidesym value for identity orientation=    -20.29146938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38278953    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86914094     iterations=     7 aa    -0.682524         2.11431       -0.420739    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07670706     iterations=    20 aa     -2.03494        -1.99345        -1.44489    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15677675     iterations=     6 aa    -0.343881        0.226137        -1.97621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86914094     iterations=     8 aa     -2.33866        -1.21284         1.32801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01323405     iterations=     8 aa     -1.49784       -0.892267         1.71367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21388566     iterations=    18 aa     0.387434        -1.51526        0.426314E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38278953     iterations=     7 aa     0.776136E-01   -0.103696       -0.395486    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39573199     iterations=    11 aa    -0.695433         2.25288        -1.16996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39573199     iterations=    10 aa     0.990597        0.561655         1.34438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86914094     iterations=    15 aa     -1.81244        -2.38784         1.50335    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86914094     iterations=    13 aa     0.876052       -0.436117        0.774911    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38278953     iterations=     7 aa    -0.332047E-01   -0.152450        -2.10657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19725961     iterations=     8 aa      2.41273        0.160987E-01   -0.508700E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77478406     iterations=    10 aa      1.01532        0.564219         2.19625    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07670706     iterations=    14 aa    -0.247063        0.960457        -1.07192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26644541     iterations=     7 aa      1.33743         1.32090        -1.20140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39573199     iterations=    17 aa    -0.914292        -2.45513         1.49474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15677675     iterations=     9 aa      1.00406        -2.96007       -0.545404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76242509     iterations=    21 aa      1.03222       -0.373673        -2.17715    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06444874     iterations=     9 aa     0.889914E-01    0.581126       -0.816028    
guidesymopt> BEST orientation guidesym value     -21.07670706     for aa     -2.034941402        -1.993454123        -1.444887869     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0474170     RMS=    0.6224918193E-02
guidesymcheck> mean and sd:         0.4078391134        0.3362259952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4466283111        1.4466283111       -3.4103286173
guidesymcheck> mean and sd:         0.4064434073        0.3328678383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4389647148        2.6547994036       -3.2441813956
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76239 E=    -120.630776902127     steps=   89 RMS= 0.69046E-02 Markov E=    -121.047417003692     t=     4500.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76240 E=    -120.552088580855     steps=   90 RMS= 0.63157E-02 Markov E=    -121.047417003692     t=     4500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76241 E=    -119.109058753451     steps=   51 RMS= 0.63514E-02 Markov E=    -121.047417003692     t=     4500.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76242 E=    -121.052566180729     steps=   68 RMS= 0.62598E-02 Markov E=    -121.047417003692     t=     4500.6
guidesymopt> initial guidesym value for identity orientation=    -20.31646838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40175541    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74566814     iterations=    12 aa      2.08095        -2.13772        -1.51422    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06862069     iterations=    13 aa     0.245446        -1.78577         1.16727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19115214     iterations=    17 aa      1.13274         2.40172        0.893163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26194288     iterations=     8 aa    -0.219577         1.39065        -1.81317    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74566814     iterations=    11 aa    -0.147308       -0.976386        0.785313    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21089708     iterations=     8 aa    -0.302057        -2.16491       -0.549013    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.74973058     iterations=    21 aa     -2.10090       -0.954044       -0.425590    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05631810     iterations=    13 aa     0.283698         1.09824        -1.98245    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85407425     iterations=    15 aa     0.515505       -0.799993       -0.221256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74973058     iterations=    22 aa     -1.26905        -1.88855        0.153164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24586590     iterations=    13 aa    -0.106142        -1.41868       -0.179240    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05631810     iterations=    12 aa    -0.668284        -2.39878        -1.12627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21089708     iterations=     9 aa      2.09717       -0.924828        0.923846    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05631810     iterations=    11 aa    -0.105990         1.01433        -1.34211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06862069     iterations=    10 aa     -1.90947        0.255821        -1.53254    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85407425     iterations=    10 aa      1.81125         1.98461        -1.36776    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39026978     iterations=    11 aa      1.30013        0.885998        0.914987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54147261     iterations=    12 aa      1.79210         1.13114       -0.213620    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36433435     iterations=     7 aa     0.299774        0.372926       -0.129454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54147261     iterations=    12 aa     0.919219         1.93925        0.457089    
guidesymopt> BEST orientation guidesym value     -21.05631810     for aa    -0.6682843121        -2.398778159        -1.126267522     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0525662     RMS=    0.6259849515E-02
guidesymcheck> mean and sd:         0.4110873991        0.3388768214 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4022480862        0.3228542000 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.4446735689        2.5969403663       -3.2306130453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76243 E=    -120.100767315262     steps=  107 RMS= 0.60381E-02 Markov E=    -121.052566180729     t=     4500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76244 E=    -120.306380665413     steps=   74 RMS= 0.41788E-02 Markov E=    -121.052566180729     t=     4500.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76245 E=    -121.046011764730     steps=   50 RMS= 0.64006E-02 Markov E=    -121.052566180729     t=     4500.7
guidesymopt> initial guidesym value for identity orientation=    -20.38918122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48517388    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44780916     iterations=     7 aa    -0.948950E-01     2.21826         2.27167    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59396368     iterations=    24 aa    -0.642956         2.32920         1.21702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08183518     iterations=     9 aa     -1.00385        -1.32171       -0.103681    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00921032     iterations=     7 aa     0.387014E-01    -1.54955       -0.831075    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43255126     iterations=    11 aa     0.197976        0.452025        0.434980    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59396368     iterations=     9 aa    -0.939209         2.30271         1.31646    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80300105     iterations=    11 aa    -0.843486       -0.502558       -0.828942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18899575     iterations=     9 aa     -3.38927        0.191392        0.334776    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23124967     iterations=     7 aa    -0.745649        0.733107        0.806598    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80300105     iterations=    16 aa    -0.668587         2.26918        0.931309    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26447748     iterations=    11 aa     0.767471        -1.25097        0.890649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77832878     iterations=    17 aa      1.00941       -0.145742        -1.85125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48517388     iterations=    16 aa     0.367091E-01   -0.108032       -0.837484    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.08052496     iterations=    25 aa     0.687880E-01    -2.34501       -0.859492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77832878     iterations=    10 aa     -1.06066        -2.02536        0.245025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08183518     iterations=    10 aa     0.404714         1.44735        0.498493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38672220     iterations=    18 aa     0.680197         1.16571         2.23618    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80300105     iterations=    16 aa     0.413855        -1.02471         1.76711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44780916     iterations=    11 aa    -0.541384        -1.92277         1.86870    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15239413     iterations=     7 aa    -0.369698         1.89162        -1.49118    
guidesymopt> BEST orientation guidesym value     -21.08052496     for aa     0.6878797968E-01    -2.345012129       -0.8594919178     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0460118     RMS=    0.6400597183E-02
guidesymcheck> mean and sd:         0.4063643293        0.3318134447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4069169565        1.4069169565       -3.4066196952
guidesymcheck> mean and sd:         0.4056334522        0.3286594285 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76246 E=    -118.526229428776     steps=  123 RMS= 0.77533E-02 Markov E=    -121.046011764730     t=     4500.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76247 E=    -119.680889618910     steps=   89 RMS= 0.73064E-02 Markov E=    -121.046011764730     t=     4500.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76248 E=    -119.381213468708     steps=  105 RMS= 0.74986E-02 Markov E=    -121.046011764730     t=     4501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76249 E=    -121.048146285443     steps=   79 RMS= 0.69716E-02 Markov E=    -121.046011764730     t=     4501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76250 E=    -120.571450243128     steps=   79 RMS= 0.45045E-02 Markov E=    -121.048146285443     t=     4501.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76251 E=    -121.046537905464     steps=   59 RMS= 0.64165E-02 Markov E=    -121.048146285443     t=     4501.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76252 E=    -121.046266511425     steps=   82 RMS= 0.68989E-02 Markov E=    -121.046537905464     t=     4501.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76253 E=    -120.243529240531     steps=   58 RMS= 0.65395E-02 Markov E=    -121.046266511425     t=     4501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76254 E=    -120.730818324817     steps=  115 RMS= 0.74746E-02 Markov E=    -121.046266511425     t=     4501.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76255 E=    -120.841363414294     steps=   54 RMS= 0.74144E-02 Markov E=    -121.046266511425     t=     4501.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76256 E=    -121.046896172521     steps=   55 RMS= 0.78190E-02 Markov E=    -121.046266511425     t=     4501.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76257 E=    -119.809373161488     steps=  122 RMS= 0.71866E-02 Markov E=    -121.046896172521     t=     4501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76258 E=    -118.097353911282     steps=  121 RMS= 0.74768E-02 Markov E=    -121.046896172521     t=     4501.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76259 E=    -120.166889441355     steps=   68 RMS= 0.76857E-02 Markov E=    -121.046896172521     t=     4501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76260 E=    -120.790916247043     steps=   78 RMS= 0.67208E-02 Markov E=    -121.046896172521     t=     4501.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76261 E=    -121.046236903075     steps=   54 RMS= 0.79742E-02 Markov E=    -121.046896172521     t=     4501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76262 E=    -119.067095535181     steps=   62 RMS= 0.69202E-02 Markov E=    -121.046236903075     t=     4501.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76263 E=    -119.458808415584     steps=  116 RMS= 0.78264E-02 Markov E=    -121.046236903075     t=     4501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76264 E=    -118.439443774233     steps=  118 RMS= 0.64847E-02 Markov E=    -121.046236903075     t=     4501.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76265 E=    -119.515046225697     steps=   80 RMS= 0.76572E-02 Markov E=    -121.046236903075     t=     4501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76266 E=    -119.723336982509     steps=   76 RMS= 0.61527E-02 Markov E=    -121.046236903075     t=     4501.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76267 E=    -120.243341619834     steps=   84 RMS= 0.67772E-02 Markov E=    -121.046236903075     t=     4501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76268 E=    -120.254573145083     steps=   66 RMS= 0.66079E-02 Markov E=    -121.046236903075     t=     4501.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76269 E=    -121.052594835882     steps=   84 RMS= 0.79448E-02 Markov E=    -121.046236903075     t=     4502.0
guidesymopt> initial guidesym value for identity orientation=    -20.41502952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52163742    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24018021     iterations=    19 aa     0.797711         1.33902         1.24882    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83431811     iterations=     7 aa     -2.36401        -1.04380         1.28630    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83922321     iterations=    15 aa    -0.730878       -0.627296       -0.516479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83431811     iterations=    14 aa     -1.97803         1.01291        0.449978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76807840     iterations=    13 aa      2.09838        -1.90254         1.30862    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05915867     iterations=    10 aa    -0.574577        0.754083       -0.333655    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59272433     iterations=    20 aa     -1.14210        0.636578        -2.20283    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21937804     iterations=     6 aa     -1.69038        -1.74887        -1.20842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98732859     iterations=    10 aa     -1.35824        -1.36674         2.07017    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83431811     iterations=    13 aa     0.950121       -0.319718         1.01218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19254516     iterations=    11 aa    -0.352319        0.400126E-01    -1.43825    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.05915867     iterations=     9 aa     -1.01769        0.434786E-01     1.28140    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19254516     iterations=    13 aa      2.85126        0.160750       -0.246926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28624663     iterations=    13 aa     0.789573         1.68962       -0.393762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83922321     iterations=    15 aa     -1.20467        0.507603        -2.49520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26615298     iterations=    14 aa     0.934874        -1.38490        0.560520    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76807840     iterations=    13 aa     -2.20708         1.76110        -1.30403    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19260181     iterations=     8 aa     -1.26047        -1.51456       -0.773216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76807840     iterations=    16 aa     0.110782        -2.40112        0.762920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19254516     iterations=     8 aa    -0.169430        -3.30927       -0.427091    
guidesymopt> BEST orientation guidesym value     -21.05915867     for aa     -1.017689887        0.4347862648E-01     1.281395749     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0525948     RMS=    0.7944794527E-02
guidesymcheck> mean and sd:         0.4029132893        0.3206579014 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4107685541        0.3361159062 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76270 E=    -121.053041473499     steps=   95 RMS= 0.79051E-02 Markov E=    -121.052594835882     t=     4502.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76271 E=    -120.536748765621     steps=   52 RMS= 0.64649E-02 Markov E=    -121.053041473499     t=     4502.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76272 E=    -120.194339695841     steps=   80 RMS= 0.72726E-02 Markov E=    -121.053041473499     t=     4502.1
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76273 E=    -121.053776053064     steps=   78 RMS= 0.48147E-02 Markov E=    -121.053041473499     t=     4502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76274 E=    -119.764054137644     steps=   76 RMS= 0.77664E-02 Markov E=    -121.053776053064     t=     4502.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76275 E=    -120.012450678735     steps=  108 RMS= 0.79628E-02 Markov E=    -121.053776053064     t=     4502.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76276 E=    -121.047368619660     steps=   59 RMS= 0.62412E-02 Markov E=    -121.053776053064     t=     4502.3
guidesymopt> initial guidesym value for identity orientation=    -20.42527160    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54767256    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.04481144     iterations=    13 aa     0.125363         1.09747        -1.73056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79209718     iterations=    11 aa     0.617414        -2.40562        0.926240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77747567     iterations=     9 aa      1.01557        0.165329         1.69369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24103930     iterations=    10 aa    -0.682561        0.782390        0.649428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79209718     iterations=    14 aa     -1.09235        -2.01263        0.209112    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.79209718     iterations=     9 aa     0.265909        -2.41208        0.804528    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61207437     iterations=     9 aa    -0.386811       -0.979930        0.878429    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00127473     iterations=     8 aa    -0.548971         1.46170        -1.03185    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76077231     iterations=    11 aa     -1.15941        0.324536        -2.27344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43778874     iterations=     6 aa    -0.135791E-01    0.533666         1.32292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13352473     iterations=    12 aa      2.42296       -0.504999         1.74565    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04481144     iterations=    14 aa     -1.06586       -0.677181         2.34841    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25227222     iterations=    17 aa      1.06770         1.03304        0.822414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47005862     iterations=     8 aa      1.13194         1.27173         1.27287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79209718     iterations=    10 aa     -1.57044        -1.65566       -0.642496E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77560047     iterations=    14 aa     0.828124       -0.445719        0.631260    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04481144     iterations=    13 aa      2.34172        0.435220        0.982670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32318123     iterations=    11 aa      1.74314       -0.472083         2.30078    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33260854     iterations=    10 aa      1.05622        0.162641        0.664837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77747567     iterations=    14 aa      1.01261        0.643869         2.41195    
guidesymopt> BEST orientation guidesym value     -21.04481144     for aa     -1.065859570       -0.6771811414         2.348414676     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0473686     RMS=    0.6241192942E-02
guidesymcheck> mean and sd:         0.4178632974        0.3397967487 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4102857222        0.3303708840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4332930522        1.6460089008       -3.4149124532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76277 E=    -119.925044368381     steps=  112 RMS= 0.57939E-02 Markov E=    -121.047368619660     t=     4502.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76278 E=    -121.031056281222     steps=   66 RMS= 0.52254E-02 Markov E=    -121.047368619660     t=     4502.5
guidesymopt> initial guidesym value for identity orientation=    -20.50054632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66538960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09198224     iterations=    12 aa      2.32154        0.852818         1.13293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31261077     iterations=    15 aa    -0.581302         1.36646        0.248078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09198224     iterations=    13 aa      1.58899        -1.50798       -0.166466E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53099332     iterations=    10 aa     0.658296        -1.79434        -1.89980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.82440990     iterations=    17 aa     0.401192       -0.904834       -0.565964    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80668200     iterations=    17 aa      1.07250        0.264538         1.72441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14570261     iterations=    14 aa     0.966774         2.16976        -2.11235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82440990     iterations=     9 aa     -2.15627        -1.65547         1.43808    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90696858     iterations=    13 aa    -0.352681       -0.865416        0.359623    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.09198224     iterations=    15 aa    -0.536997        0.794619       -0.428279    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.09198224     iterations=    13 aa    -0.979676        0.190029         1.01779    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90696858     iterations=     8 aa     -2.46150         1.43882         1.42672    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58767633     iterations=    15 aa     0.885605         2.18929        0.655475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74771516     iterations=    10 aa    -0.685698        0.932311         2.45587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74771516     iterations=    10 aa    -0.200141        0.961307         1.68743    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74771516     iterations=    10 aa      1.01129        -2.35211         1.04973    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90696858     iterations=    17 aa     -3.00155        0.775841         1.47058    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58767633     iterations=    17 aa    -0.588739       -0.657902        0.549332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58767633     iterations=     7 aa    -0.921979        0.551353E-01    -1.13224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74771516     iterations=    12 aa      1.67496        -2.13328         1.21733    
guidesymopt> BEST orientation guidesym value     -21.09198224     for aa      1.588988231        -1.507975732       -0.1664658607E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0310563     RMS=    0.5225357279E-02
guidesymcheck> mean and sd:         0.3953613834        0.3107568416 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.4846379086        1.4846379086       -3.5570500371
guidesymcheck> mean and sd:         0.4044336813        0.3265584841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5282650357        1.7272857264       -3.5241727783
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76279 E=    -120.374597909621     steps=   80 RMS= 0.58686E-02 Markov E=    -121.031056281222     t=     4502.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76280 E=    -119.404665827831     steps=   92 RMS= 0.72828E-02 Markov E=    -121.031056281222     t=     4502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76281 E=    -120.229064376896     steps=   74 RMS= 0.67356E-02 Markov E=    -121.031056281222     t=     4502.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76282 E=    -120.401693935993     steps=   97 RMS= 0.77791E-02 Markov E=    -121.031056281222     t=     4502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76283 E=    -119.376366276917     steps=   63 RMS= 0.79292E-02 Markov E=    -121.031056281222     t=     4502.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76284 E=    -120.277847496657     steps=   72 RMS= 0.61590E-02 Markov E=    -121.031056281222     t=     4502.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76285 E=    -121.029430795763     steps=   61 RMS= 0.79822E-02 Markov E=    -121.031056281222     t=     4502.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76286 E=    -121.030191379933     steps=   77 RMS= 0.65381E-02 Markov E=    -121.029430795763     t=     4502.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76287 E=    -121.045983058687     steps=   96 RMS= 0.76000E-02 Markov E=    -121.030191379933     t=     4502.9
guidesymopt> initial guidesym value for identity orientation=    -20.46583030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61787892    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35874269     iterations=    20 aa     -1.58925        -1.12013        0.229902    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64515199     iterations=    12 aa     -2.26048         1.66848        -1.26590    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.04277180     iterations=     9 aa    -0.717046        0.614343        0.668599E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04277180     iterations=     8 aa     -1.07268       -0.279290         1.82620    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17566448     iterations=     8 aa     -1.48647       -0.428233        -2.49699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46621104     iterations=     8 aa     0.245903        -2.07074        -2.14709    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04277180     iterations=    11 aa     -1.02866       -0.824904         2.55372    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45805733     iterations=    11 aa      1.78255        -1.27432        0.640559    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13037691     iterations=     9 aa     -2.39015        0.396993        -2.04345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13037691     iterations=     9 aa     -2.11320       -0.351097        -1.72232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80983992     iterations=    13 aa     0.452605       -0.999611         1.89495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14170555     iterations=     7 aa    -0.419223         1.60612        -1.75027    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17566448     iterations=     7 aa    -0.552436        -1.03911        -1.15665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61787892     iterations=     9 aa     0.999109E-01    0.110174E-01     1.33039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79836506     iterations=    14 aa     0.986830       -0.600671E-01     1.28590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24062194     iterations=     7 aa    -0.871134         2.05992        -1.94123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61787892     iterations=    13 aa     -3.01417        0.497427        0.545035E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14277155     iterations=    11 aa      1.12473         2.57564        0.207367    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79836506     iterations=    17 aa     -1.08026         1.97156       -0.341360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79836506     iterations=    13 aa     0.934290       -0.210678        0.990294    
guidesymopt> BEST orientation guidesym value     -21.04277180     for aa     -1.072676758       -0.2792900451         1.826196148     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0459831     RMS=    0.7599958102E-02
guidesymcheck> mean and sd:         0.4174849295        0.3381224088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.4732008059        1.4732008059       -3.2540283601
guidesymcheck> mean and sd:         0.4150018654        0.3400954033 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76288 E=    -120.419852811344     steps=   49 RMS= 0.76823E-02 Markov E=    -121.045983058687     t=     4503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76289 E=    -121.047311295162     steps=   64 RMS= 0.68732E-02 Markov E=    -121.045983058687     t=     4503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76290 E=    -121.048269768036     steps=   60 RMS= 0.78870E-02 Markov E=    -121.047311295162     t=     4503.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76291 E=    -120.547784475772     steps=   54 RMS= 0.72126E-02 Markov E=    -121.048269768036     t=     4503.1
guidesymopt> initial guidesym value for identity orientation=    -20.68512208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74455494    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74455494     iterations=    11 aa     -2.56236         1.61454       -0.120717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39314490     iterations=     8 aa     0.866289         1.92743       -0.735000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62735126     iterations=     6 aa      1.25662        0.110346        -1.20273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35505068     iterations=    13 aa     0.614873        0.525293E-01    -2.50254    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50012116     iterations=    11 aa      1.32493        0.997913        0.888594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50012116     iterations=    12 aa     -1.51662       -0.375471        0.271302    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89620967     iterations=    12 aa      1.03367        0.434250         2.26609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21433929     iterations=     8 aa     0.325204       -0.841224        -2.58208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82166806     iterations=     9 aa    -0.340838       -0.844783         1.11202    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28409121     iterations=    16 aa    -0.595182        -1.72549         2.49559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62735126     iterations=     9 aa     0.347654         1.17013        0.891567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35939290     iterations=    11 aa     -1.88554        -1.28522        0.242882    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25588376     iterations=     9 aa    -0.249019       -0.389146         2.45631    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74455494     iterations=    19 aa     -2.18475         2.12254       -0.153735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47386250     iterations=    19 aa      1.82286        -2.38196        0.692469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62735126     iterations=    12 aa      1.27235        0.557982E-01    -1.27787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81274027     iterations=    12 aa    -0.282932         2.28884        0.826109    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35505068     iterations=    12 aa     -2.81714       -0.626750       -0.621645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28714076     iterations=    10 aa      2.32583         1.64416       -0.504030    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86692167     iterations=    10 aa      1.31342        -1.52149        0.212690E-01
guidesymopt> BEST orientation guidesym value     -20.89620967     for aa      1.033673978        0.4342495497         2.266093466     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5477845     RMS=    0.7212562172E-02
guidesymcheck> mean and sd:         0.4612881852        0.2859451371 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.3744210207        1.3744210207       -3.4408992925
guidesymcheck> mean and sd:         0.4216679457        0.2199954608 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.1267718278        1.3355409675       -3.7443543817
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76292 E=    -119.111352125806     steps=  269 RMS= 0.52304E-02 Markov E=    -120.547784475772     t=     4503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76293 E=    -120.118164916191     steps=   84 RMS= 0.77018E-02 Markov E=    -120.547784475772     t=     4503.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76294 E=    -120.848226450534     steps=   83 RMS= 0.62775E-02 Markov E=    -120.547784475772     t=     4503.4
guidesymopt> initial guidesym value for identity orientation=    -20.54539540    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68900194    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12864047     iterations=    12 aa    -0.121357        -2.38448       -0.940456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12864047     iterations=    11 aa    -0.474931        0.825530       -0.589170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74784348     iterations=    13 aa     -1.34521        -1.86508        0.759929E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28914659     iterations=    20 aa     0.412562        -1.77499         1.11579    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74784348     iterations=    13 aa     0.903516        0.144938        -1.33482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68900194     iterations=    10 aa     -1.60926        -2.73384        0.135383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28914659     iterations=     8 aa    -0.665565         1.51222         1.50796    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50571761     iterations=    12 aa      1.03823        0.840905        -2.24418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40095925     iterations=    10 aa     -1.17685        -2.39740        0.131272    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71679385     iterations=    10 aa     -2.27764        0.624091E-01    0.948316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38447618     iterations=     9 aa    -0.544999        -2.05947         1.09268    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26205294     iterations=    21 aa    -0.666262       -0.591877E-01    0.261529E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36641047     iterations=     8 aa     0.374465         2.58608       -0.605323    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38447618     iterations=    10 aa     0.879808        0.824203        0.529744    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81394384     iterations=    15 aa    -0.695020       -0.625884       -0.442771    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28914659     iterations=    14 aa      1.67971        -1.41358         1.92377    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12864047     iterations=    15 aa     -1.00050       -0.872995         2.60277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16800030     iterations=    15 aa      1.90262       -0.432825        0.135185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26205294     iterations=    11 aa     0.688565         2.69809        0.916977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.81394384     iterations=    15 aa     0.520887       -0.992228         1.97993    
guidesymopt> BEST orientation guidesym value     -21.12864047     for aa    -0.4749313551        0.8255298974       -0.5891695005     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8482265     RMS=    0.6277479725E-02
guidesymcheck> mean and sd:         0.4153530053        0.3821235334 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      28        1.5983466029        1.5983466029       -3.2639534212
      55        1.9195588645        1.9195588645       -3.7657501680
guidesymcheck> suggest replacing atom       55 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76295 E=     -118.9210317714 steps=   63 RMS= 0.48488E-02                               t=     4503.5
guidesymcheck> suggest replacing atom       28 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76296 E=     -120.0495505643 steps=   75 RMS= 0.66507E-02                               t=     4503.5
guidesymcheck> mean and sd:         0.4061075275        0.3535927282 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.5298871266        2.9841647972       -3.5564044618
      51        1.5464364038        1.7145003097       -3.2259855291
guidesymcheck> suggest replacing atom       51 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76297 E=     -120.1364558261 steps=   76 RMS= 0.56908E-02                               t=     4503.5
guidesymcheck> suggest replacing atom       36 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76298 E=     -119.5255188927 steps=   95 RMS= 0.67695E-02                               t=     4503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76299 E=    -119.999493062948     steps=   78 RMS= 0.64498E-02 Markov E=    -120.848226450534     t=     4503.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76300 E=    -121.046745807507     steps=   82 RMS= 0.77660E-02 Markov E=    -120.848226450534     t=     4503.7
guidesymopt> initial guidesym value for identity orientation=    -20.43280311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53628826    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54330178     iterations=     9 aa      2.16240        -1.33139        -1.04139    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39310846     iterations=    10 aa    -0.670144         1.38290         2.11126    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82595071     iterations=    17 aa     0.819812         2.42596        -1.16299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10138509     iterations=     7 aa    -0.454380        0.327209       -0.252136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37643813     iterations=    16 aa     0.557831        0.416563E-01    -1.69807    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73810788     iterations=    15 aa    -0.230342E-01    -2.40242        0.690940    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32515458     iterations=     9 aa      2.08076        0.571061        -2.23251    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.83806590     iterations=    14 aa    -0.454055E-01   -0.966221        0.990999    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08349305     iterations=    10 aa    -0.695599        -2.40329        -1.14288    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39310846     iterations=    11 aa     -2.06012       -0.830923E-01   -0.953943    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16094294     iterations=     7 aa      1.51850        0.250379E-01     2.46123    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83806590     iterations=    14 aa     0.670809         2.13138        0.305161    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02436987     iterations=    13 aa     -1.90813       -0.894174         2.01263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73810788     iterations=     8 aa    -0.479777        -2.30112        0.504802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73810788     iterations=    11 aa     0.976783       -0.856454E-01    -1.77955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39310846     iterations=     7 aa     -1.43839        -1.29291       -0.574616E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.82595071     iterations=    13 aa     -1.91122        -2.02398         1.36078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.83806590     iterations=    11 aa     0.742995       -0.936984         2.28019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82595071     iterations=    19 aa     0.570997         2.44189        -1.08974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83806590     iterations=    10 aa    -0.130781       -0.944712        0.824143    
guidesymopt> BEST orientation guidesym value     -21.08349305     for aa    -0.6955987176        -2.403285547        -1.142884663     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0467458     RMS=    0.7765967879E-02
guidesymcheck> mean and sd:         0.4121687888        0.3496226055 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5296036630        1.5296036630       -3.0825253652
guidesymcheck> mean and sd:         0.4086776332        0.3488905529 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      28        1.6867476837        1.7935240056       -3.2542993674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76301 E=    -120.630271376474     steps=   64 RMS= 0.69802E-02 Markov E=    -121.046745807507     t=     4503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76302 E=    -120.611040276823     steps=  119 RMS= 0.72008E-02 Markov E=    -121.046745807507     t=     4503.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76303 E=    -120.330961367637     steps=   68 RMS= 0.76075E-02 Markov E=    -121.046745807507     t=     4503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76304 E=    -121.046912395779     steps=   67 RMS= 0.73557E-02 Markov E=    -121.046745807507     t=     4503.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76305 E=    -120.580232431202     steps=   89 RMS= 0.63552E-02 Markov E=    -121.046912395779     t=     4504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76306 E=    -120.220029650055     steps=   86 RMS= 0.43630E-02 Markov E=    -121.046912395779     t=     4504.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76307 E=    -120.582081721422     steps=   88 RMS= 0.77317E-02 Markov E=    -121.046912395779     t=     4504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76308 E=    -121.047305099858     steps=   59 RMS= 0.62529E-02 Markov E=    -121.046912395779     t=     4504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76309 E=    -121.046646679595     steps=   49 RMS= 0.74116E-02 Markov E=    -121.047305099858     t=     4504.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76310 E=    -121.046372437199     steps=   66 RMS= 0.74749E-02 Markov E=    -121.046646679595     t=     4504.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76311 E=    -120.409419344425     steps=   68 RMS= 0.57749E-02 Markov E=    -121.046372437199     t=     4504.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76312 E=    -120.312757949389     steps=   77 RMS= 0.68166E-02 Markov E=    -121.046372437199     t=     4504.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76313 E=    -120.793046664780     steps=   67 RMS= 0.55466E-02 Markov E=    -121.046372437199     t=     4504.3
guidesymopt> initial guidesym value for identity orientation=    -20.63520815    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70552779    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87220885     iterations=    16 aa     -2.48933         1.42344         1.44169    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52993331     iterations=     8 aa     0.325938        -2.13701         1.21002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62090557     iterations=     7 aa    -0.468515        -1.98903         1.89368    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18292125     iterations=     5 aa    -0.574493       -0.306044         1.88969    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75715816     iterations=     9 aa      2.17647       -0.136907        0.978139    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28632446     iterations=    16 aa     -3.37340       -0.860984E-01    0.361145    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20583420     iterations=     7 aa      1.77033         1.69469        0.835119    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20583420     iterations=     8 aa    -0.386393        0.966043        -2.04816    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70552779     iterations=     8 aa     -2.73360        -1.51342        0.112746    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20583420     iterations=     9 aa    -0.732511       -0.578940         1.41038    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11946269     iterations=     8 aa     0.229806         1.36960       -0.457042E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75285594     iterations=     9 aa    -0.920562        0.461615        -1.84283    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44585984     iterations=    13 aa     0.357430        0.333562       -0.329775    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87220885     iterations=     9 aa    -0.469756       -0.808061        0.126742    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26893189     iterations=     7 aa     0.535559E-01     1.05350        0.268357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86748046     iterations=    20 aa    -0.257635        -1.01204        -1.91026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62090557     iterations=    12 aa     -1.61158       -0.720497E-01    0.271384E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62090557     iterations=     8 aa     -1.48364       -0.731351        0.662199    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30991849     iterations=     9 aa    -0.306007         1.52322         1.20097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42796861     iterations=    10 aa    -0.668382        -2.59216        0.794492E-02
guidesymopt> BEST orientation guidesym value     -20.87220885     for aa     -2.489326015         1.423444259         1.441690922     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7930467     RMS=    0.5546558997E-02
guidesymcheck> mean and sd:         0.4260714900        0.3042758781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6139669984        1.6139669984       -3.7798976156
guidesymcheck> mean and sd:         0.4360236880        0.3152142524 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5935882858        1.9949226915       -3.6587800022
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76314 E=    -120.792395689283     steps=  107 RMS= 0.47627E-02 Markov E=    -120.793046664780     t=     4504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76315 E=    -120.128583040361     steps=   76 RMS= 0.78838E-02 Markov E=    -120.792395689283     t=     4504.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76316 E=    -120.837955653182     steps=   87 RMS= 0.76592E-02 Markov E=    -120.792395689283     t=     4504.5
guidesymopt> initial guidesym value for identity orientation=    -20.52439612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64639996    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83524521     iterations=    16 aa     -1.01345         1.89315       -0.206393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37296815     iterations=     8 aa      1.93870        0.651711E-01    0.532549    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83524521     iterations=    12 aa     0.375668E-01    -1.06554        -1.15247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64639996     iterations=     7 aa     -2.34008         1.99765       -0.482746E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64639996     iterations=    15 aa     -2.69472        -1.50993        0.766360E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64639996     iterations=    13 aa     0.294376E-01    0.107655         3.11300    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09917134     iterations=     9 aa    -0.424138       -0.874084        0.329737    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09917134     iterations=     9 aa    -0.185686       -0.979527        0.815087    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23743202     iterations=     6 aa     0.581808        -2.26912         2.03801    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54712812     iterations=    16 aa      1.26024         1.95974        0.474501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54712812     iterations=    26 aa      2.27481        0.410551       -0.372287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69801961     iterations=     9 aa      1.05403       -0.251466E-01     1.13166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48256011     iterations=    11 aa     -1.53730       -0.599784        0.576248    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09917134     iterations=    17 aa     -1.19436        0.489825        -2.38796    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09917134     iterations=    21 aa      2.43410       -0.525404        -1.19435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41694455     iterations=    11 aa      1.74724        0.991487        -1.27880    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47822971     iterations=     9 aa      1.31687        0.522323E-01    -1.23493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69801961     iterations=    21 aa     -1.73427         1.26914        0.143350E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.09917134     iterations=    15 aa    -0.921539       -0.410408       -0.956573    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95064868     iterations=    14 aa     0.726015         1.04954        -2.63522    
guidesymopt> BEST orientation guidesym value     -21.09917134     for aa    -0.1856857316       -0.9795272881        0.8150873843     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.8379557     RMS=    0.7659248236E-02
guidesymcheck> mean and sd:         0.4144128059        0.3600313772 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       1        1.5617840583        1.5617840583       -3.5562762653
      13        1.6072985821        1.6072985821       -3.4807954889
      64        1.6644787809        1.6644787809       -3.2261420161
guidesymcheck> suggest replacing atom       64 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76317 E=     -120.1305456530 steps=   74 RMS= 0.70430E-02                               t=     4504.6
guidesymcheck> suggest replacing atom        1 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76318 E=     -120.2652281119 steps=   74 RMS= 0.67321E-02                               t=     4504.6
guidesymcheck> mean and sd:         0.4270015226        0.3757792450 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.0062398077        2.1452745828       -3.6735722301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76319 E=    -119.180221795307     steps=   60 RMS= 0.77683E-02 Markov E=    -120.837955653182     t=     4504.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76320 E=    -119.512466259055     steps=  149 RMS= 0.74934E-02 Markov E=    -120.837955653182     t=     4504.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76321 E=    -119.854053717610     steps=  118 RMS= 0.79368E-02 Markov E=    -120.837955653182     t=     4504.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76322 E=    -120.715810454649     steps=   71 RMS= 0.76175E-02 Markov E=    -120.837955653182     t=     4504.8
guidesymopt> initial guidesym value for identity orientation=    -20.53391175    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55025065    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27524880     iterations=    12 aa      2.05518        -1.27761         1.96059    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98015817     iterations=    17 aa     -1.15391        0.224935        -1.95398    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55025065     iterations=    13 aa     0.306533E-01    0.401455E-02   -0.274735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62951672     iterations=    12 aa     -1.55602       -0.419930        0.443099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48248651     iterations=     9 aa     0.756468        -2.71515        0.828341E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48290115     iterations=    10 aa     -1.83714        -1.91859        0.934205    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54449700     iterations=     8 aa     -1.00565        -1.47150        -1.25444    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21474568     iterations=     9 aa      1.20995        -1.98596        -1.23410    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83763685     iterations=    12 aa    -0.400053        -2.44914        -1.03566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55025065     iterations=     9 aa    -0.954033         2.99151       -0.483464E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56424748     iterations=    11 aa     0.642701       -0.575229        -2.92063    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43069190     iterations=     8 aa     -1.29188        -2.11297         1.41061    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83763685     iterations=     9 aa    -0.740214        0.522702        0.159789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82856060     iterations=    15 aa     -2.04806        -2.16971         1.47606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62951672     iterations=    13 aa     -1.56783        0.325423       -0.284747    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62951672     iterations=     9 aa     -1.55189       -0.441302        0.463888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39511000     iterations=     9 aa    -0.726628        0.268330         1.94194    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62951672     iterations=    13 aa     -1.37516       -0.973423        0.979954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62951672     iterations=    10 aa    -0.971627        -1.57300         1.55712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31617273     iterations=    10 aa     -2.36651        -2.37433        0.511745    
guidesymopt> BEST orientation guidesym value     -20.98015817     for aa     -1.153914295        0.2249347571        -1.953978399     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7158105     RMS=    0.7617462013E-02
guidesymcheck> mean and sd:         0.4339692510        0.3342323468 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.6297566048        1.6297566048       -3.5311812774
guidesymcheck> mean and sd:         0.4386060520        0.3498352050 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.7076765318        1.7982605277       -3.6889274596
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76323 E=    -120.591226207214     steps=   60 RMS= 0.66376E-02 Markov E=    -120.715810454649     t=     4504.9
guidesymopt> initial guidesym value for identity orientation=    -20.39854624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42318212    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38240063     iterations=    15 aa    -0.499744E-01    0.190884        0.105724    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34961537     iterations=     8 aa     0.140796        -1.31500        -2.15068    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51314291     iterations=     9 aa     0.426865        -1.42740        0.103724    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73882299     iterations=     9 aa     0.194824       -0.863898       -0.636010    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83386950     iterations=    11 aa      2.37290       -0.801817        -1.24750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15414199     iterations=    14 aa     0.982632        -1.77490         1.45728    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57006835     iterations=     5 aa      1.23065        -1.10407        -1.09771    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34961537     iterations=     7 aa     -2.08942        0.222847        0.174837    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34961537     iterations=    13 aa     0.638752         1.24835         2.37505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76480821     iterations=    12 aa    -0.745045        0.529890        0.165605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40331398     iterations=    12 aa     0.678866        0.394625         1.73255    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.83386950     iterations=    10 aa    -0.185062E-01    -1.05542         1.24091    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32360856     iterations=    18 aa    -0.312328        -2.22487        -2.02186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40331398     iterations=     9 aa    -0.806995         2.48414       -0.716444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73882299     iterations=     9 aa    -0.455186         2.25560       -0.379140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73882299     iterations=     6 aa     -2.55338       -0.685858         1.17316    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67096564     iterations=    12 aa      2.02550       -0.399992        0.891032    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12243901     iterations=     7 aa     0.182809E-01     1.11137        0.143476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51314291     iterations=    13 aa    -0.241457         1.63627       -0.121615    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14872181     iterations=     9 aa    -0.305869E-01     1.51251        -2.73219    
guidesymopt> BEST orientation guidesym value     -20.83386950     for aa    -0.1850619583E-01    -1.055416705         1.240913682     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5912262     RMS=    0.6637631409E-02
guidesymcheck> mean and sd:         0.4350443051        0.3046795254 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5019757598        1.5019757598       -3.6251832871
guidesymcheck> mean and sd:         0.4551109575        0.3582703374 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76324 E=    -119.517856067149     steps=   73 RMS= 0.72246E-02 Markov E=    -120.591226207214     t=     4505.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76325 E=    -119.695833827532     steps=  119 RMS= 0.77440E-02 Markov E=    -120.591226207214     t=     4505.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76326 E=    -118.346351360352     steps=   89 RMS= 0.63811E-02 Markov E=    -120.591226207214     t=     4505.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76327 E=    -120.736781084715     steps=   73 RMS= 0.68801E-02 Markov E=    -120.591226207214     t=     4505.1
guidesymopt> initial guidesym value for identity orientation=    -20.39197985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41126934    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61132059     iterations=     9 aa     -1.13112       -0.890385        -2.73928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08210459     iterations=    10 aa    -0.740557        -1.33015        0.138652E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49052610     iterations=     9 aa     -1.75628       -0.895532        -1.99185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56906039     iterations=    12 aa      1.00113        0.679565         2.21388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53374472     iterations=    21 aa     -1.10219        0.622080        0.633321    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36630739     iterations=    11 aa     -1.23229        0.125804         1.96845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47134445     iterations=    13 aa     0.534025         1.72345        -2.41663    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38316324     iterations=    10 aa     -2.24846        -1.29349       -0.226975    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92040725     iterations=    10 aa    -0.790298       -0.623555       -0.363876    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18800360     iterations=     7 aa     0.412679         1.24677         1.48185    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27096112     iterations=    13 aa     -2.08206        -1.54619        0.835695    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27096112     iterations=    10 aa     -1.10188        -2.66400         1.12617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45240936     iterations=    15 aa    -0.738283         2.19423       -0.991203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47134445     iterations=    17 aa     -1.05175        -1.22981         2.05772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38934774     iterations=    12 aa      2.01945        -2.51401       -0.210939    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53023293     iterations=    10 aa    -0.660943       -0.904232        -1.50068    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60653549     iterations=    13 aa     -1.07037        0.796551         2.96123    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92040725     iterations=    15 aa    -0.244310         2.28138        0.908904    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53023293     iterations=    13 aa     -2.57197        0.935525E-01     1.37647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32644356     iterations=    10 aa     -1.76983       -0.764040       -0.342922    
guidesymopt> BEST orientation guidesym value     -20.92040725     for aa    -0.7902979582       -0.6235554187       -0.3638759035     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7367811     RMS=    0.6880061919E-02
guidesymcheck> mean and sd:         0.4172052599        0.3092141676 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5789501205        1.5789501205       -3.5789635992
guidesymcheck> mean and sd:         0.4304648416        0.3412824687 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      28        1.5890324476        1.7496508015       -3.2133282951
      55        1.5994437541        1.6410461421       -3.6248020128
guidesymcheck> suggest replacing atom       55 with missing image for atom       28
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76328 E=     -118.5908516434 steps=   74 RMS= 0.62188E-02                               t=     4505.2
guidesymcheck> suggest replacing atom       28 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76329 E=     -119.8327783028 steps=  104 RMS= 0.63517E-02                               t=     4505.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76330 E=    -119.922762429888     steps=   88 RMS= 0.65960E-02 Markov E=    -120.736781084715     t=     4505.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76331 E=    -119.407975850534     steps=  109 RMS= 0.56330E-02 Markov E=    -120.736781084715     t=     4505.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76332 E=    -120.390986409874     steps=   76 RMS= 0.73326E-02 Markov E=    -120.736781084715     t=     4505.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76333 E=    -120.187747784640     steps=  120 RMS= 0.70101E-02 Markov E=    -120.736781084715     t=     4505.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76334 E=    -120.356751772611     steps=   73 RMS= 0.58551E-02 Markov E=    -120.736781084715     t=     4505.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76335 E=    -120.590893573188     steps=   80 RMS= 0.66160E-02 Markov E=    -120.736781084715     t=     4505.6
guidesymopt> initial guidesym value for identity orientation=    -20.34240129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54247873    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25778089     iterations=     8 aa    -0.500267        0.151848        0.154860    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87546031     iterations=    13 aa    -0.814108       -0.584728       -0.424195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72479776     iterations=     9 aa     0.475166       -0.738122        0.661693E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38812320     iterations=     8 aa    -0.845774E-01    0.185594        0.417923    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30559061     iterations=    10 aa     -1.60873        0.772838         1.90100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64149479     iterations=     7 aa    -0.703928        0.960269       -0.771996E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25778089     iterations=     7 aa    -0.538914       -0.153447         1.27116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30559061     iterations=     9 aa      1.72502        -1.02716         1.59042    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87546031     iterations=     8 aa     -1.17179        0.304056        -1.99744    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36455005     iterations=     7 aa      2.04204        0.751418        -1.49481    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64149479     iterations=    12 aa      2.18123        0.978274         1.56622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17658982     iterations=     8 aa      1.96222         1.12670        -2.22635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57328971     iterations=     9 aa    -0.773093        -1.78223         1.75951    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30559061     iterations=    10 aa      2.40478       -0.101743         2.11338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57328971     iterations=    10 aa      1.46049        0.615437        0.678684    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21948982     iterations=    10 aa      1.04920       -0.972608        -1.98456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30730902     iterations=     7 aa     0.190637       -0.650578         1.37708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64077391     iterations=    12 aa     -1.03536       -0.628772        -2.18676    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72479776     iterations=    19 aa     0.808116         2.29857       -0.877501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54316717     iterations=    11 aa      1.86187        0.954065        -1.86260    
guidesymopt> BEST orientation guidesym value     -20.87546031     for aa    -0.8141081680       -0.5847283942       -0.4241950504     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5908936     RMS=    0.6615965425E-02
guidesymcheck> mean and sd:         0.4262086587        0.2975482825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.3526833611        1.3526833611       -3.6250076299
guidesymcheck> mean and sd:         0.4538596847        0.3575917941 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.5315652396        2.3065517300       -3.7461653739
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76336 E=    -119.511461548450     steps=  135 RMS= 0.79786E-02 Markov E=    -120.590893573188     t=     4505.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76337 E=    -119.867085046065     steps=  106 RMS= 0.68003E-02 Markov E=    -120.590893573188     t=     4505.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76338 E=    -120.340419556572     steps=  106 RMS= 0.72963E-02 Markov E=    -120.590893573188     t=     4505.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76339 E=    -120.591396464559     steps=   71 RMS= 0.56481E-02 Markov E=    -120.590893573188     t=     4505.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76340 E=    -119.453984031765     steps=   81 RMS= 0.79602E-02 Markov E=    -120.591396464559     t=     4505.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76341 E=    -120.728966635940     steps=   98 RMS= 0.73957E-02 Markov E=    -120.591396464559     t=     4506.0
guidesymopt> initial guidesym value for identity orientation=    -20.30972365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57946568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57308607     iterations=     9 aa     0.901035        -1.81450       -0.108752    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78182912     iterations=    11 aa     0.455679E-01   -0.927726       -0.858377    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57308607     iterations=     9 aa    -0.177154        -2.11007       -0.780546    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32622518     iterations=     9 aa     0.324375E-01   -0.309672E-01    -2.66545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57308607     iterations=    16 aa    -0.864069        -2.06481        -1.13262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13354686     iterations=    13 aa    -0.125525        -2.70214        -1.37940    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.79784097     iterations=    10 aa     0.912803       -0.623537         1.40440    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05929078     iterations=     8 aa      1.63488        -1.26648        -1.99012    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32952794     iterations=    12 aa     0.341963        0.445879        0.185134    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59358315     iterations=     8 aa    -0.930164        0.305478        -1.36972    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54068045     iterations=     9 aa     -1.20090        0.790506       -0.465674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14100607     iterations=    13 aa      2.00895        -2.38934       -0.698490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53076876     iterations=     8 aa    -0.148812        -1.39910        0.259143    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79784097     iterations=     9 aa     -1.26408         1.77168        0.490634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66595329     iterations=     9 aa    -0.317118        -2.44450       -0.966678    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32952794     iterations=    15 aa    -0.533684        -2.57974        0.393734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66595329     iterations=    12 aa      2.40185        0.461552        0.929507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49835484     iterations=     7 aa     -1.51354        -1.05506        -1.24526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57946568     iterations=    19 aa     -1.97339        -1.25395       -0.282088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59358315     iterations=     8 aa    -0.776550         2.61867         1.30309    
guidesymopt> BEST orientation guidesym value     -20.79784097     for aa     0.9128030309       -0.6235374601         1.404398633     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7289666     RMS=    0.7395740284E-02
guidesymcheck> mean and sd:         0.5407073761        0.6188606888 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        3.9490264039        3.9490264039       -3.5935073669
guidesymcheck> mean and sd:         0.4803474519        0.4267576999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.1709941574        3.5082573866       -3.6311644248
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76342 E=    -120.686473339370     steps=   65 RMS= 0.64623E-02 Markov E=    -120.728966635940     t=     4506.0
guidesymopt> initial guidesym value for identity orientation=    -20.44342546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78820312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50421976     iterations=    13 aa     -1.80688         2.17922        0.254980    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99527408     iterations=     9 aa     -1.74030         1.97155         1.44358    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98186536     iterations=    13 aa    -0.891596         1.94821        0.252181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33145581     iterations=     7 aa    -0.485479         2.39461         1.80046    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59912454     iterations=     7 aa     0.549668       -0.792664        -1.17458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32777457     iterations=     8 aa     -2.33752        -1.02314        0.205469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98186536     iterations=    12 aa    -0.923853       -0.789817        -1.93807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74993218     iterations=    42 aa    -0.816429        0.343450        0.559890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68330591     iterations=    11 aa    -0.773734         1.34532         1.01989    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40388461     iterations=    12 aa      1.02703        0.721241        -1.51486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63306600     iterations=    23 aa      1.75939       -0.329475E-01    0.415699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91545685     iterations=    13 aa    -0.529867        -1.06506        -1.95058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41090528     iterations=     9 aa      2.39781       -0.876352        0.110766    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43921508     iterations=     6 aa     -1.18123        -1.38779        -1.99735    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41486792     iterations=    12 aa     -1.22942         1.24510       -0.726804    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68330591     iterations=    13 aa     0.178184        -1.67642        0.327212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68330591     iterations=     8 aa     -2.05949       -0.360534        -1.80706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59912454     iterations=     9 aa     0.637052         1.04957         2.46777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71864163     iterations=    14 aa    -0.430888E-01    -2.06411       -0.741837    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99527408     iterations=    12 aa      1.54473         1.46822       -0.129288    
guidesymopt> BEST orientation guidesym value     -20.99527408     for aa     -1.740304782         1.971553871         1.443583580     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6864733     RMS=    0.6462338031E-02
guidesymcheck> mean and sd:         0.4399523832        0.3266081386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7858990375        1.7858990375       -3.2370123802
guidesymcheck> mean and sd:         0.4450972445        0.3224435006 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4692635836        1.9645111951       -2.9745176960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76343 E=    -119.872521815220     steps=  143 RMS= 0.61234E-02 Markov E=    -120.686473339370     t=     4506.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76344 E=    -120.716198953033     steps=   79 RMS= 0.69625E-02 Markov E=    -120.686473339370     t=     4506.2
guidesymopt> initial guidesym value for identity orientation=    -20.40134011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70912167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16053390     iterations=     5 aa    -0.627815        0.270856        -2.51520    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91062030     iterations=    14 aa     0.272863       -0.980714       -0.647693    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45870125     iterations=    16 aa      2.45558         1.56742       -0.498631    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54775285     iterations=     8 aa    -0.837447         1.24425        -1.12211    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94180692     iterations=     8 aa     0.410673E-01    -1.09975         1.32437    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39432289     iterations=    14 aa     0.956943         1.67600       -0.547663    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58545818     iterations=     9 aa    -0.621579        0.742299        0.567159    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38889590     iterations=     8 aa    -0.954818         1.16734        0.821901    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56489385     iterations=     7 aa     0.864012        0.445758        -1.17619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70912167     iterations=     8 aa     0.679458        -2.44950        0.989195    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48378667     iterations=    14 aa     0.410244       -0.913143        -1.59904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19711426     iterations=    10 aa     0.194658         2.54784        0.311836    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94180692     iterations=     9 aa     0.852042         1.97172        0.334583    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46708189     iterations=    14 aa     0.609464       -0.353938E-01     1.58069    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71811986     iterations=    10 aa    -0.137824         1.19392       -0.813249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78630687     iterations=     7 aa      1.91394        -1.42595        -1.51616    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70912167     iterations=     8 aa     0.341056        0.793506        0.693633    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16511367     iterations=     8 aa     0.756510E-01    0.414222        -2.42800    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91062030     iterations=    15 aa    -0.408780        -1.09064        -1.77928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49549527     iterations=    20 aa     0.380109         1.88118         2.12348    
guidesymopt> BEST orientation guidesym value     -20.94180692     for aa     0.8520421689         1.971724726        0.3345831119     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7161990     RMS=    0.6962466104E-02
guidesymcheck> mean and sd:         0.4346089032        0.3274326400 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      28        1.7417179991        1.7417179991       -3.2584562835
guidesymcheck> mean and sd:         0.4468297857        0.3348101158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4982274637        2.2750351894       -3.1469044959
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76345 E=    -120.714952714882     steps=   82 RMS= 0.79489E-02 Markov E=    -120.716198953033     t=     4506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76346 E=    -118.873362690530     steps=  116 RMS= 0.56256E-02 Markov E=    -120.714952714882     t=     4506.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76347 E=    -119.025838486816     steps=   93 RMS= 0.58982E-02 Markov E=    -120.714952714882     t=     4506.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76348 E=    -119.933545504229     steps=   78 RMS= 0.64774E-02 Markov E=    -120.714952714882     t=     4506.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76349 E=    -120.526541384395     steps=   64 RMS= 0.66586E-02 Markov E=    -120.714952714882     t=     4506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76350 E=    -120.486838477275     steps=  116 RMS= 0.65430E-02 Markov E=    -120.714952714882     t=     4506.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76351 E=    -120.098689729295     steps=  176 RMS= 0.79805E-02 Markov E=    -120.714952714882     t=     4506.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76352 E=    -118.944216486093     steps=  134 RMS= 0.70942E-02 Markov E=    -120.714952714882     t=     4506.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76353 E=    -120.525506578448     steps=   91 RMS= 0.72043E-02 Markov E=    -120.714952714882     t=     4506.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76354 E=    -120.342888540368     steps=  161 RMS= 0.62443E-02 Markov E=    -120.714952714882     t=     4506.9
guidesymopt> initial guidesym value for identity orientation=    -20.08881936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12919399    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80911527     iterations=    26 aa    -0.946155       -0.356935       -0.914005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43478799     iterations=    11 aa      1.71044        -1.67532        -1.56180    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33989788     iterations=     6 aa    -0.930215        -1.79237        0.964467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03614049     iterations=     6 aa     0.266031E-01    0.558560         2.30444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19629444     iterations=     7 aa      1.65553        0.902274        -1.98659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33989788     iterations=    11 aa    -0.702097        -1.94902         1.12840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31786200     iterations=     8 aa     0.171597         1.33847         1.43284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07589708     iterations=     8 aa      1.13111       -0.943656        0.635390    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22109181     iterations=    11 aa    -0.575987        0.127817        -1.89633    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80911527     iterations=    10 aa     0.116777E-02     2.28554        0.788851    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36931553     iterations=    14 aa     0.965752        -1.72475       -0.987302E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80911527     iterations=     8 aa     0.444256         2.18382        0.576363    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16734511     iterations=     9 aa    -0.279786        0.318188E-01     3.04947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58131805     iterations=     8 aa    -0.483144         1.01176         2.18163    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45229796     iterations=    13 aa    -0.808950         1.63681        -1.68841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06081835     iterations=    12 aa     -2.16541        0.466660         1.66448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18529101     iterations=     8 aa      1.49946         1.67129         1.44264    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16734511     iterations=    11 aa     -3.03547       -0.543393       -0.275637    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07589708     iterations=     8 aa     0.469914        -1.36831       -0.255811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21733629     iterations=    10 aa     -1.33475         2.60530        0.632156E-01
guidesymopt> BEST orientation guidesym value     -20.80911527     for aa    -0.9461547456       -0.3569350713       -0.9140048639     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3428885     RMS=    0.6244282852E-02
guidesymcheck> mean and sd:         0.4329319766        0.3171623786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5606430654        1.5606430654       -3.6074409343
guidesymcheck> mean and sd:         0.4303951541        0.3004359119 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76355 E=    -118.103696617328     steps=  122 RMS= 0.63690E-02 Markov E=    -120.342888540368     t=     4507.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76356 E=    -119.799565302856     steps=  113 RMS= 0.78418E-02 Markov E=    -120.342888540368     t=     4507.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76357 E=    -120.427908446032     steps=  105 RMS= 0.66912E-02 Markov E=    -120.342888540368     t=     4507.1
guidesymopt> initial guidesym value for identity orientation=    -20.05069214    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54667686    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22658857     iterations=    10 aa     0.269594       -0.842604        -1.92483    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86251421     iterations=     8 aa      2.34937        0.180579       -0.883146    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28403311     iterations=    14 aa     -1.07646       -0.814068         1.15810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48363506     iterations=    14 aa      1.13287        0.251130         2.08709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16159862     iterations=    12 aa     -1.56796         1.10451         1.20394    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64496757     iterations=    11 aa     -1.00929       -0.635427        0.635445E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.86251421     iterations=    13 aa    -0.200431         2.32062        0.812197    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12056768     iterations=    12 aa     0.839040       -0.950508E-01     2.11774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21223276     iterations=     5 aa     0.750483        -1.94535        0.411837    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14939535     iterations=    10 aa     -2.36497        0.197847        -1.73471    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23942086     iterations=    10 aa     0.880788E-01   -0.592582         1.85510    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23441087     iterations=    19 aa     0.579109         1.43407       -0.913858    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14476804     iterations=     6 aa     0.945529        0.177753        0.849720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67907478     iterations=    16 aa    -0.888556         1.77866        -1.83069    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86251421     iterations=    17 aa     -1.52681         2.10277         1.27423    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67907478     iterations=    10 aa     -1.48140       -0.649557        0.415262    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27871001     iterations=    12 aa     0.270435        0.304385        -1.95601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67907478     iterations=    15 aa      1.18547        -1.29970        -1.50358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64496757     iterations=    10 aa    -0.701655        -1.00675        0.764353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37490016     iterations=     9 aa     -1.31607       -0.492857        -2.55872    
guidesymopt> BEST orientation guidesym value     -20.86251421     for aa     -1.526807120         2.102768426         1.274233764     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4279084     RMS=    0.6691224377E-02
guidesymcheck> mean and sd:         0.4398423214        0.3408779443 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.7243772097        1.7243772097       -3.8004464187
guidesymcheck> mean and sd:         0.4583535783        0.3375995130 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5567986860        1.7128759506       -3.6140833665
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76358 E=    -119.663692643277     steps=   70 RMS= 0.69664E-02 Markov E=    -120.427908446032     t=     4507.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76359 E=    -119.569023833002     steps=  190 RMS= 0.74672E-02 Markov E=    -120.427908446032     t=     4507.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76360 E=    -120.372697144719     steps=  102 RMS= 0.77945E-02 Markov E=    -120.427908446032     t=     4507.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76361 E=    -119.232645718127     steps=  115 RMS= 0.70761E-02 Markov E=    -120.427908446032     t=     4507.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76362 E=    -120.422401686261     steps=   67 RMS= 0.76682E-02 Markov E=    -120.427908446032     t=     4507.4
guidesymopt> initial guidesym value for identity orientation=    -19.90520290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55653637    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73492142     iterations=    18 aa     -1.51943        0.670863       -0.879523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38453206     iterations=    17 aa     -2.30704       -0.792164        -1.31708    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55653637     iterations=    25 aa    -0.690448        0.560623       -0.755583E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17074412     iterations=     7 aa     -1.89809        0.291475        -2.25794    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13474728     iterations=    10 aa     0.195382        0.364398         2.91769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66898806     iterations=    11 aa    -0.921409        -2.09467        0.351914    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66898806     iterations=    14 aa      1.65702        -2.15936         1.25976    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73492142     iterations=    13 aa      1.55888       -0.380654E-01   -0.281526    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85382064     iterations=    15 aa      2.07950        0.869369       -0.578714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41538307     iterations=    19 aa     0.666384         2.45325        -1.67115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38453206     iterations=     9 aa      2.46059       -0.653576         1.44295    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47654974     iterations=    11 aa     0.295694        -1.00897       -0.914357    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29594021     iterations=     7 aa     0.915417       -0.285881E-01    -1.01136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19232296     iterations=     6 aa    -0.275158         2.45286        -1.51668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41538307     iterations=     9 aa     0.417457        -1.25114        -1.55684    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38453206     iterations=    13 aa    -0.844793        -1.94534       -0.440078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34826574     iterations=    11 aa      2.25220        0.783385         1.43662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50705930     iterations=    10 aa    -0.805762       -0.330407E-01    0.907673    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18975621     iterations=    19 aa     -1.78831        0.113831        -1.64722    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26639302     iterations=     6 aa     -2.07936       -0.660090        -1.99365    
guidesymopt> BEST orientation guidesym value     -20.85382064     for aa      2.079498629        0.8693686120       -0.5787142541     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4224017     RMS=    0.7668222927E-02
guidesymcheck> mean and sd:         0.4525129834        0.4103019064 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.4241051957        2.4241051957       -3.5709811045
guidesymcheck> mean and sd:         0.4398436468        0.3580408395 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.0145703339        4.4386755296       -3.5709811045
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76363 E=    -119.657563257468     steps=  179 RMS= 0.73688E-02 Markov E=    -120.422401686261     t=     4507.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76364 E=    -120.514925563463     steps=   64 RMS= 0.76077E-02 Markov E=    -120.422401686261     t=     4507.6
guidesymopt> initial guidesym value for identity orientation=    -19.95836466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54206334    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60974917     iterations=    15 aa     0.335450        -2.23877         2.17773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60974917     iterations=    14 aa     -1.52171        0.734376       -0.915970    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45778006     iterations=    13 aa    -0.216201E-01     1.20980        -1.18369    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60974917     iterations=     8 aa      1.52233       -0.351162       -0.595927    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55508127     iterations=    19 aa     0.764344       -0.698310        0.726142E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25697051     iterations=    13 aa     -1.50685        -2.63719        0.320416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40034700     iterations=     8 aa     -1.62253        0.630930         1.69374    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78195074     iterations=     8 aa     0.954783        0.841452E-01    -1.34151    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.78195074     iterations=    19 aa     0.955204        0.828640E-01    -1.34403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07115520     iterations=    13 aa    -0.324618        0.248173         1.00289    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33530186     iterations=    11 aa     0.777380        -1.62198        -2.43881    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78195074     iterations=    18 aa     -2.44151        0.389782       -0.960924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33282299     iterations=     8 aa      1.17679        -1.11223        -2.40215    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45778006     iterations=    12 aa      2.24768        0.798251         1.42242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77323787     iterations=    15 aa    -0.788222         2.31171         1.03655    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.78195074     iterations=     9 aa    -0.171314        0.999976         1.72477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21482918     iterations=     9 aa      2.57880       -0.909419       -0.708293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43725054     iterations=    17 aa     -1.00499        0.720227         1.74912    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.77323787     iterations=    19 aa     0.110113        -1.02213         1.43898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25697051     iterations=    15 aa      3.32963       -0.514026        0.111647E-01
guidesymopt> BEST orientation guidesym value     -20.78195074     for aa     0.9547831298        0.8414515302E-01    -1.341512173     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5149256     RMS=    0.7607708088E-02
guidesymcheck> mean and sd:         0.4563534294        0.2987348821 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4510987580        0.3018134185 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76365 E=    -119.573690415320     steps=   81 RMS= 0.71092E-02 Markov E=    -120.514925563463     t=     4507.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76366 E=    -118.851279619528     steps=  112 RMS= 0.77138E-02 Markov E=    -120.514925563463     t=     4507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76367 E=    -120.096167059202     steps=  138 RMS= 0.59018E-02 Markov E=    -120.514925563463     t=     4507.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76368 E=    -120.318803128535     steps=  120 RMS= 0.57420E-02 Markov E=    -120.514925563463     t=     4507.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76369 E=    -120.695805761343     steps=  134 RMS= 0.66509E-02 Markov E=    -120.514925563463     t=     4508.0
guidesymopt> initial guidesym value for identity orientation=    -20.13314590    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44605558    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79010219     iterations=    14 aa    -0.207916        -1.07496        -1.46769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55820318     iterations=     8 aa      1.01849        0.422110       -0.335065    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79308313     iterations=    24 aa     0.992786       -0.648624E-01    -1.55816    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91975425     iterations=    18 aa      1.78214        -1.41226        0.840477E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12178011     iterations=    11 aa     -1.93019        -2.15891       -0.281169    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29975576     iterations=     9 aa     0.731033         1.98374       -0.282484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79010219     iterations=     6 aa     -2.06863        0.830716        0.651350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75554128     iterations=     6 aa     -2.22726       -0.251471         1.01243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59300388     iterations=     9 aa     0.339777         1.42549         1.93084    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44605558     iterations=    20 aa     -2.97814        0.241371        0.113228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59300388     iterations=    12 aa    -0.383937        -2.26365         1.46753    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79010219     iterations=    17 aa      2.79924         1.06585        -1.56211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75554128     iterations=    14 aa    -0.566744         2.06135       -0.672605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75554128     iterations=     8 aa     0.740047       -0.781469       -0.118657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32036283     iterations=    16 aa     0.391181        -1.58731        0.600689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26208485     iterations=     8 aa    -0.502895       -0.659101         1.01735    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71748008     iterations=    11 aa     -1.42548         1.00880        -1.15565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75554128     iterations=    10 aa     -1.43134         1.49100       -0.726811E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69639251     iterations=     7 aa     -1.28080        -1.99114        0.123342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29962873     iterations=     7 aa     0.569149         2.29089        0.284142E-01
guidesymopt> BEST orientation guidesym value     -20.91975425     for aa      1.782143810        -1.412257503        0.8404767439E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6958058     RMS=    0.6650940875E-02
guidesymcheck> mean and sd:         0.4144339481        0.2456833178 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4615722288        0.3197993966 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5023352153        1.8663299760       -3.2239292339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76370 E=    -119.766898855574     steps=   92 RMS= 0.79832E-02 Markov E=    -120.695805761343     t=     4508.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76371 E=    -120.323200492924     steps=   73 RMS= 0.77774E-02 Markov E=    -120.695805761343     t=     4508.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76372 E=    -118.855289580740     steps=  191 RMS= 0.73483E-02 Markov E=    -120.695805761343     t=     4508.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76373 E=    -119.806883943729     steps=   76 RMS= 0.75937E-02 Markov E=    -120.695805761343     t=     4508.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76374 E=    -119.802361450852     steps=   97 RMS= 0.77197E-02 Markov E=    -120.695805761343     t=     4508.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76375 E=    -119.665834809931     steps=   60 RMS= 0.75218E-02 Markov E=    -120.695805761343     t=     4508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76376 E=    -119.770147538114     steps=   85 RMS= 0.64800E-02 Markov E=    -120.695805761343     t=     4508.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76377 E=    -120.486459870001     steps=   72 RMS= 0.68568E-02 Markov E=    -120.695805761343     t=     4508.4
guidesymopt> initial guidesym value for identity orientation=    -20.28259378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67366176    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80285290     iterations=     9 aa     0.619736       -0.597924        0.997409E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64249469     iterations=    11 aa      1.27892         1.48379       -0.439845    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38670844     iterations=    10 aa      1.95148        0.735241        -1.82185    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90065711     iterations=     9 aa     -1.76411         1.10866        0.195902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30108264     iterations=    10 aa      2.08447         1.42716       -0.662933    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72169951     iterations=    13 aa     0.863090       -0.991607         2.49169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72169951     iterations=    10 aa     0.731601E-01     2.27677        0.705309    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84004376     iterations=    15 aa     0.476698       -0.879275       -0.182455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84004376     iterations=    12 aa      1.29861         2.09072        -1.22653    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70446766     iterations=     9 aa      1.19997        0.217008       -0.525116E-02
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.97973687     iterations=     8 aa      2.19581       -0.490558        0.365254    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88416628     iterations=    12 aa      2.14239         1.34537         1.58668    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88416628     iterations=    23 aa     0.108259E-01     1.22225        -1.26430    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40953513     iterations=    18 aa     -1.21650        0.578729         2.06322    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41357550     iterations=     7 aa      2.43505        0.370297         2.04874    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89077101     iterations=    19 aa      1.35338        -2.29593         1.20541    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97973687     iterations=    14 aa    -0.115584E-01     1.07918        -1.84639    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97973687     iterations=     8 aa      2.21188         1.07411         1.02560    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.97973687     iterations=     5 aa      2.26778        0.819139        0.933209    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43464467     iterations=    10 aa    -0.718964        -1.96793         1.94024    
guidesymopt> BEST orientation guidesym value     -20.97973687     for aa      2.211884270         1.074106401         1.025598180     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4864599     RMS=    0.6856791811E-02
guidesymcheck> mean and sd:         0.4762372079        0.4073899102 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.7419524605        2.7419524605       -3.6730350778
guidesymcheck> mean and sd:         0.5046345538        0.4854598968 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        3.2974366583        3.3816492082       -3.6080018429
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76378 E=    -120.486194031137     steps=   80 RMS= 0.62492E-02 Markov E=    -120.486459870001     t=     4508.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76379 E=    -120.230746076281     steps=   87 RMS= 0.68729E-02 Markov E=    -120.486194031137     t=     4508.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76380 E=    -119.037307166090     steps=   98 RMS= 0.60308E-02 Markov E=    -120.486194031137     t=     4508.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76381 E=    -118.851182734806     steps=  104 RMS= 0.76187E-02 Markov E=    -120.486194031137     t=     4508.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76382 E=    -119.311183849272     steps=   86 RMS= 0.72751E-02 Markov E=    -120.486194031137     t=     4508.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76383 E=    -119.267846647902     steps=  104 RMS= 0.58049E-02 Markov E=    -120.486194031137     t=     4508.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76384 E=    -120.485244821416     steps=   63 RMS= 0.77186E-02 Markov E=    -120.486194031137     t=     4508.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76385 E=    -119.838300283055     steps=   83 RMS= 0.73319E-02 Markov E=    -120.485244821416     t=     4508.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76386 E=    -119.618172757131     steps=   91 RMS= 0.71065E-02 Markov E=    -120.485244821416     t=     4508.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76387 E=    -120.503970031054     steps=   52 RMS= 0.67475E-02 Markov E=    -120.485244821416     t=     4509.0
guidesymopt> initial guidesym value for identity orientation=    -20.41904206    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59645146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42037774     iterations=     9 aa    -0.736231        0.724743        -2.84178    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98964828     iterations=    25 aa    -0.814013        0.409736        0.128800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64637544     iterations=    10 aa     0.276721         1.44521        -2.23926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76346907     iterations=    13 aa      2.21117        -1.35669        -1.35335    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98750902     iterations=    11 aa      2.30818       -0.102940        0.757883    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08536028     iterations=    14 aa     0.888131E-01    -1.18790        -1.52449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98238626     iterations=    10 aa     -2.25558       -0.589710       -0.567143    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98750902     iterations=    23 aa      2.19071         1.42876         1.29193    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98238626     iterations=    14 aa     0.238308        -2.42302        0.869956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76346907     iterations=    10 aa     0.855338        -1.09211         2.56856    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08536028     iterations=     8 aa     0.984505         1.20901         2.64888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97645994     iterations=     8 aa     -1.41683         1.78218       -0.107209    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52871398     iterations=    19 aa     0.175209       -0.397612        -2.47207    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98750902     iterations=    13 aa     0.176630         1.08863        -1.80651    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81574028     iterations=    31 aa    -0.500040         1.24381       -0.526930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32244069     iterations=    12 aa     -1.64674        0.477819E-01    -1.28492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84347193     iterations=    12 aa    -0.781185         1.94239        -1.89987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59645146     iterations=    15 aa     0.776105E-01   -0.264095       -0.946805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65892075     iterations=     8 aa      2.17002       -0.361447        0.480703E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84347193     iterations=    12 aa    -0.837582         2.22563         2.49485    
guidesymopt> BEST orientation guidesym value     -21.08536028     for aa     0.9845054506         1.209011135         2.648884757     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5039700     RMS=    0.6747540312E-02
guidesymcheck> mean and sd:         0.4550213619        0.4042445119 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        2.4275737533        2.4275737533       -3.6465318990
guidesymcheck> mean and sd:         0.4858886134        0.4169280106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9666800568        2.4331729775       -3.7824925089
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76388 E=    -120.188544390415     steps=  135 RMS= 0.69502E-02 Markov E=    -120.503970031054     t=     4509.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76389 E=    -119.615764840910     steps=  118 RMS= 0.65900E-02 Markov E=    -120.503970031054     t=     4509.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76390 E=    -119.734450735223     steps=  120 RMS= 0.69541E-02 Markov E=    -120.503970031054     t=     4509.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76391 E=    -120.300453079277     steps=   55 RMS= 0.69920E-02 Markov E=    -120.503970031054     t=     4509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76392 E=    -118.392468973181     steps=  116 RMS= 0.64958E-02 Markov E=    -120.503970031054     t=     4509.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76393 E=    -120.505229658910     steps=   86 RMS= 0.60893E-02 Markov E=    -120.503970031054     t=     4509.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76394 E=    -120.022266186418     steps=   76 RMS= 0.48124E-02 Markov E=    -120.505229658910     t=     4509.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76395 E=    -120.374360214437     steps=   86 RMS= 0.76991E-02 Markov E=    -120.505229658910     t=     4509.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76396 E=    -120.384779360720     steps=  124 RMS= 0.71248E-02 Markov E=    -120.505229658910     t=     4509.5
guidesymopt> initial guidesym value for identity orientation=    -20.36038013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81990295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76445531     iterations=    11 aa      2.29879        0.123872       -0.841036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41252667     iterations=    11 aa      2.51521         1.38534       -0.674606    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10582198     iterations=    18 aa     -1.01643       -0.780054         2.65410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68584278     iterations=     9 aa     0.531457E-01   -0.192281        -1.59679    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35785364     iterations=    11 aa      1.18346        0.918209       -0.207677E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.93101334     iterations=    20 aa     0.524830E-01    -2.38185        0.870842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.93101334     iterations=    15 aa     -1.22771         2.88272        -1.45008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93101334     iterations=    29 aa     0.801862        0.462623       -0.439129    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52899687     iterations=    14 aa    -0.671281        0.298282E-01   -0.638026E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56511014     iterations=    10 aa     0.188848        0.166042        -2.26900    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02751758     iterations=    17 aa     0.241710         2.31839        -1.12735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41252667     iterations=     9 aa     0.274693         2.63553       -0.140079    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51619151     iterations=     7 aa    -0.547262        0.877234        -1.49974    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09707765     iterations=    11 aa      1.88936        -1.20639       -0.354427E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03783506     iterations=    17 aa      1.54929         2.22548        -1.20699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82563004     iterations=    21 aa     0.970584E-01    0.744212        -1.43125    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56511014     iterations=     8 aa    -0.139658        0.153490        0.894286    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41252667     iterations=    10 aa     -2.91564        0.370589        0.729174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76956337     iterations=     6 aa     0.630735E-01     1.89166        0.407622    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93101334     iterations=     7 aa     -1.93606        -1.11933       -0.257876    
guidesymopt> BEST orientation guidesym value     -21.10582198     for aa     -1.016430540       -0.7800537033         2.654103289     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3847794     RMS=    0.7124799942E-02
guidesymcheck> mean and sd:         0.4790531879        0.4287202707 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        2.2154590603        2.2154590603       -3.6433029035
      55        2.4436369145        2.4436369145       -3.6119885610
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76397 E=     -119.3819459220 steps=  115 RMS= 0.73227E-02                               t=     4509.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76398 E=     -119.3657152158 steps=  104 RMS= 0.65007E-02                               t=     4509.7
guidesymcheck> mean and sd:         0.4648706070        0.3399468578 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.8137779805        2.5715655707       -3.6015277077
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76399 E=    -118.885430101738     steps=   79 RMS= 0.72450E-02 Markov E=    -120.384779360720     t=     4509.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76400 E=    -119.496972983261     steps=   72 RMS= 0.75295E-02 Markov E=    -120.384779360720     t=     4509.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76401 E=    -120.163658018123     steps=   85 RMS= 0.52192E-02 Markov E=    -120.384779360720     t=     4509.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76402 E=    -119.027769618853     steps=   84 RMS= 0.68745E-02 Markov E=    -120.384779360720     t=     4509.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76403 E=    -119.954935170308     steps=  100 RMS= 0.76335E-02 Markov E=    -120.384779360720     t=     4510.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76404 E=    -120.150043497325     steps=   92 RMS= 0.78664E-02 Markov E=    -120.384779360720     t=     4510.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76405 E=    -120.221431899163     steps=  103 RMS= 0.71852E-02 Markov E=    -120.384779360720     t=     4510.1
guidesymopt> initial guidesym value for identity orientation=    -20.44659834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19213041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67733993     iterations=     8 aa     0.652307E-01   -0.373119       -0.355080    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75701402     iterations=    11 aa    -0.601336        0.826488E-01    -1.34050    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79739411     iterations=     8 aa     -1.62463        0.379602       -0.721055    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18352888     iterations=     8 aa    -0.233933         1.03943        -1.45596    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67733993     iterations=     9 aa    -0.418677       -0.291694        -2.58953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18352888     iterations=     7 aa      1.64072        -1.44206       -0.190475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80477720     iterations=    15 aa      1.35252        0.400707E-01     1.77554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47826981     iterations=    10 aa      1.05914        -1.54582         1.08274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47826981     iterations=     9 aa      1.53664        0.589613        -1.69329    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63741862     iterations=    11 aa     0.494561        -1.50210        0.104748E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14741259     iterations=    14 aa     0.650790       -0.578389        0.812036E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79739411     iterations=    13 aa    -0.472261        -1.83730         1.59215    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91401321     iterations=    14 aa     0.393984         2.06155        0.552455    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87951933     iterations=    14 aa    -0.498204       -0.874562       -0.251888    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82855604     iterations=     7 aa     -1.94050        -1.15430         1.01695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62566198     iterations=     7 aa    -0.586996        0.953277        -1.64611    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63741862     iterations=     7 aa     -1.83589        0.266765         1.68367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84262323     iterations=    14 aa     0.780088        0.380582       -0.713089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87951933     iterations=     9 aa     -1.22099         1.99762         1.02863    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14741259     iterations=     8 aa     0.962681        0.217144E-01     1.47484    
guidesymopt> BEST orientation guidesym value     -21.19213041     for aa      2.347377230       -0.1144353872        0.8044845263     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2214319     RMS=    0.7185210690E-02
guidesymcheck> mean and sd:         0.4560541924        0.3491336960 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7364792284        1.7364792284       -3.4768747945
guidesymcheck> mean and sd:         0.4845921220        0.4086361734 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.2789280932        3.0139825744       -3.3085377752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76406 E=    -119.404776364332     steps=   99 RMS= 0.52098E-02 Markov E=    -120.221431899163     t=     4510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76407 E=    -119.915939705593     steps=   85 RMS= 0.78000E-02 Markov E=    -120.221431899163     t=     4510.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76408 E=    -119.762114025805     steps=   88 RMS= 0.67837E-02 Markov E=    -120.221431899163     t=     4510.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76409 E=    -119.706026678768     steps=  165 RMS= 0.59879E-02 Markov E=    -120.221431899163     t=     4510.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76410 E=    -119.114992194280     steps=   70 RMS= 0.60952E-02 Markov E=    -120.221431899163     t=     4510.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76411 E=    -119.755427010604     steps=   82 RMS= 0.77206E-02 Markov E=    -120.221431899163     t=     4510.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76412 E=    -119.523288219763     steps=   96 RMS= 0.68257E-02 Markov E=    -120.221431899163     t=     4510.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76413 E=    -120.085724849472     steps=   93 RMS= 0.58670E-02 Markov E=    -120.221431899163     t=     4510.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76414 E=    -119.114343772317     steps=  106 RMS= 0.64654E-02 Markov E=    -120.221431899163     t=     4510.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76415 E=    -119.577371946398     steps=   97 RMS= 0.68443E-02 Markov E=    -120.221431899163     t=     4510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76416 E=    -120.221981464506     steps=   99 RMS= 0.60691E-02 Markov E=    -120.221431899163     t=     4510.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76417 E=    -119.888946636264     steps=   97 RMS= 0.65451E-02 Markov E=    -120.221981464506     t=     4510.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76418 E=    -120.197763672078     steps=   69 RMS= 0.54818E-02 Markov E=    -120.221981464506     t=     4510.8
guidesymopt> initial guidesym value for identity orientation=    -20.74765646    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24726963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.08722744     iterations=     7 aa      1.94369        -1.39521       -0.176659    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86469452     iterations=     7 aa    -0.490121        -2.13540       -0.549715E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88092420     iterations=     7 aa     -1.10349        -1.45945        -1.52808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.00104058     iterations=    17 aa      1.51942        0.521447        0.536182    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.30246309     iterations=    12 aa      1.09250       -0.111177        0.985282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.24726963     iterations=     7 aa    -0.882351       -0.879345         2.50544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87130432     iterations=    10 aa     0.753307E-01     2.34797        -1.51808    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00104058     iterations=    14 aa     -1.45900        0.647889       -0.634770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17688658     iterations=     8 aa    -0.645854       -0.555658       -0.213827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09482238     iterations=    11 aa     -2.90367        0.108315        0.273357E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.55870654     iterations=    12 aa      1.09612        -1.96655       -0.224871    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61533905     iterations=     8 aa     0.353759         1.58528         2.15268    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.17688658     iterations=    12 aa      2.45902       -0.125501       -0.855828    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.36065259     iterations=    10 aa     -1.21148         1.94624       -0.275759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.12497950     iterations=     7 aa     0.561603        0.878503       -0.873492E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58727963     iterations=     9 aa    -0.560654         1.97769         1.60576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.09482238     iterations=     9 aa     0.236117        0.431337E-01    0.591664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13837788     iterations=    11 aa     0.280082         1.06626         1.09745    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05143477     iterations=     8 aa     0.164494         2.22426        0.626906    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.09482238     iterations=    11 aa     -2.58128         1.36157       -0.125012    
guidesymopt> BEST orientation guidesym value     -21.55870654     for aa      1.096116485        -1.966551690       -0.2248706809     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1977637     RMS=    0.5481829184E-02
guidesymcheck> mean and sd:         0.4492097941        0.3896622139 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.1428170015        2.1428170015       -3.6260107484
guidesymcheck> mean and sd:         0.4574127959        0.4164919958 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7849595632        1.8745161431       -3.2233568797
      55        2.2547971542        3.0049415227       -3.5632965530
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76419 E=     -118.9800074614 steps=   56 RMS= 0.68116E-02                               t=     4510.9
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76420 E=     -118.9212546695 steps=   46 RMS= 0.59155E-02                               t=     4510.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76421 E=    -118.884694725693     steps=   98 RMS= 0.63583E-02 Markov E=    -120.197763672078     t=     4511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76422 E=    -120.196725172772     steps=   66 RMS= 0.70187E-02 Markov E=    -120.197763672078     t=     4511.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76423 E=    -120.310756757436     steps=  120 RMS= 0.79622E-02 Markov E=    -120.196725172772     t=     4511.1
guidesymopt> initial guidesym value for identity orientation=    -20.61047600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89144347    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97649436     iterations=    10 aa    -0.320660         1.06454         1.84146    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98494540     iterations=     9 aa    -0.655574       -0.786404       -0.187037E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.22971480     iterations=    15 aa     0.781684       -0.408693        0.529201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.98494540     iterations=    20 aa      2.18549        0.435234       -0.796560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81773743     iterations=    10 aa      1.38743       -0.825982E-01     1.63297    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87532893     iterations=    14 aa     0.903613         1.60131       -0.720860    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79590669     iterations=    21 aa    -0.202858       -0.625846        0.119665    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43442508     iterations=    13 aa      1.27094        -1.91947       -0.342249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85815085     iterations=    17 aa      1.14963        0.297976        0.922753    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13630668     iterations=     7 aa     0.382881         1.03245         1.00291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81773743     iterations=     6 aa      1.17892         1.90281        -1.39223    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08010873     iterations=    11 aa    -0.454161         2.50219        0.891237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.05977210     iterations=     8 aa      1.07244       -0.306910        0.697306    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.05977210     iterations=    12 aa      1.20279        0.475730         1.84445    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08010873     iterations=    18 aa    -0.914844        0.634928        -2.57544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81773743     iterations=    17 aa     0.185670         2.02236       -0.854100    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81773743     iterations=    21 aa     -1.28850         1.44604        0.222353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86735859     iterations=     9 aa      1.24907        -1.94839        0.742831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81469140     iterations=    20 aa     0.325088        -1.29854         1.24612    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79590669     iterations=    11 aa     0.472930       -0.624539         1.96127    
guidesymopt> BEST orientation guidesym value     -21.43442508     for aa      1.270941838        -1.919471561       -0.3422485120     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3107568     RMS=    0.7962217742E-02
guidesymcheck> mean and sd:         0.4074174422        0.3378634931 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.4224060583        1.4224060583       -3.7226214506
      31        1.9128494403        1.9128494403       -3.5945773424
guidesymcheck> suggest replacing atom       31 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76424 E=     -119.0420474065 steps=   65 RMS= 0.61551E-02                               t=     4511.1
guidesymcheck> suggest replacing atom       42 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76425 E=     -119.6706399424 steps=  103 RMS= 0.78871E-02                               t=     4511.2
guidesymcheck> mean and sd:         0.4385251645        0.4937157128 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.0069782838        2.1621765954       -3.3064896172
      55        3.4141634797        4.0923368920       -3.4128678884
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76426 E=     -118.2682505661 steps=   73 RMS= 0.58587E-02                               t=     4511.2
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76427 E=     -119.9874925575 steps=   78 RMS= 0.79603E-02                               t=     4511.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76428 E=    -120.393225003769     steps=   89 RMS= 0.74928E-02 Markov E=    -120.310756757436     t=     4511.3
guidesymopt> initial guidesym value for identity orientation=    -20.43821444    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.23198387    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.94828106     iterations=     9 aa    -0.247182         2.23334         2.19478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.06524669     iterations=    10 aa      1.14610       -0.506561        -1.98056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.06524669     iterations=    14 aa     0.981917        0.367036       -0.607317    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06524669     iterations=    10 aa      1.03850        0.238816       -0.845484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46845559     iterations=     9 aa      1.10505         1.01216        -1.30161    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94828106     iterations=    17 aa    -0.901479        -1.48650         1.41065    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46845559     iterations=    11 aa     -1.52003        -1.21584        -1.19790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13132567     iterations=    14 aa    -0.646233       -0.723879       -0.126320    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29664101     iterations=    18 aa     0.463187         1.14648        -2.45009    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29664101     iterations=    12 aa     0.360952         1.13818        -2.31801    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62207685     iterations=    12 aa    -0.934970E-01    0.227243       -0.740144E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50810042     iterations=     6 aa    -0.343177         1.57727        0.479182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06524669     iterations=    12 aa    -0.183607         1.20536         1.84639    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68097703     iterations=     8 aa    -0.584924         2.94933       -0.103881    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50571481     iterations=     9 aa    -0.377177        0.736770         1.74722    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.29664101     iterations=    13 aa    -0.957843        0.557632E-01     1.01449    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.29664101     iterations=    12 aa      2.32968        0.309859        0.778390    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10481990     iterations=    17 aa      1.02054        0.411152         2.04805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63485915     iterations=    13 aa     0.684655        -2.13683        0.430087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.10481990     iterations=     9 aa     -1.75814         1.39414        0.657725E-01
guidesymopt> BEST orientation guidesym value     -21.29664101     for aa      2.329680472        0.3098585862        0.7783895839     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3932250     RMS=    0.7492780755E-02
guidesymcheck> mean and sd:         0.4200715111        0.3336833121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6025461737        1.6025461737       -3.5364732793
guidesymcheck> mean and sd:         0.4194601934        0.3229683864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76429 E=    -120.428053629476     steps=   62 RMS= 0.73042E-02 Markov E=    -120.393225003769     t=     4511.4
guidesymopt> initial guidesym value for identity orientation=    -20.48507946    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29785543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.11540782     iterations=     9 aa     0.315382       -0.879140       -0.922662    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.29785543     iterations=    14 aa      1.50526        -1.65626       -0.251796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51438147     iterations=     9 aa     0.290476        -1.83643         1.08141    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.29785543     iterations=    22 aa      1.53887        -1.62218       -0.228581    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68956523     iterations=    10 aa     -2.80550        0.268910        -1.41036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12574329     iterations=    22 aa     -1.41876         1.06411         3.06062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06596782     iterations=     9 aa    -0.952322E-01   -0.958129         1.81152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12574329     iterations=     7 aa      1.10061        0.383291E-01    -1.20348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84151273     iterations=    18 aa      1.65060       -0.812217       -0.631484    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.29785543     iterations=    11 aa     0.258341         1.12622        -2.18094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12101597     iterations=    10 aa    -0.802108       -0.368814       -0.685727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41192409     iterations=    12 aa     -1.07540        -1.51310        -1.47608    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.12574329     iterations=     9 aa     -1.89705       -0.959710       -0.275041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.12574329     iterations=     8 aa      1.12894       -0.674882        -2.20247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.06596782     iterations=     8 aa    -0.876504        0.177161        -1.31795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29084943     iterations=    14 aa      1.45831        -1.94679        0.646852E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07572335     iterations=    30 aa     -1.74958         1.02846        0.229436    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77473238     iterations=    12 aa     -1.98642        -2.45358        0.246470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.12478241     iterations=    13 aa    -0.862763       -0.471170       -0.744919    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29084943     iterations=    17 aa     0.725692E-01     3.64953        0.754262    
guidesymopt> BEST orientation guidesym value     -21.29785543     for aa    -0.1275727567         1.017872397        -1.555604794     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4280536     RMS=    0.7304226716E-02
guidesymcheck> mean and sd:         0.4194554364        0.3192144900 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4181657889        0.3298371373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6339551618        2.0329017816       -3.5540155138
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76430 E=    -119.459595706813     steps=   76 RMS= 0.69668E-02 Markov E=    -120.428053629476     t=     4511.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76431 E=    -119.948306925600     steps=  105 RMS= 0.68985E-02 Markov E=    -120.428053629476     t=     4511.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76432 E=    -118.874668347737     steps=   83 RMS= 0.62660E-02 Markov E=    -120.428053629476     t=     4511.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76433 E=    -120.057979468407     steps=   92 RMS= 0.70440E-02 Markov E=    -120.428053629476     t=     4511.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76434 E=    -120.082901383834     steps=   70 RMS= 0.77140E-02 Markov E=    -120.428053629476     t=     4511.7
guidesymopt> initial guidesym value for identity orientation=    -20.45393930    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14776323    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.27286999     iterations=    15 aa     0.944198        -2.22582       -0.142751    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65701473     iterations=    12 aa    -0.171300        0.213826E-01     1.15205    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74743631     iterations=    12 aa      1.84471        0.256159        0.382577    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27286999     iterations=    11 aa    -0.464686        0.564069        0.253093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71048192     iterations=     8 aa    -0.547809         1.48151        0.680758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14776323     iterations=    11 aa    -0.316562       -0.946097        0.657829    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45304053     iterations=    10 aa    -0.352885         1.19230        0.745235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.17118097     iterations=    12 aa      1.15159       -0.267678        -1.69869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.24434288     iterations=     7 aa    -0.815604        0.344847        0.429890    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17118097     iterations=     8 aa     0.100720        -2.30331         1.01709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17118097     iterations=     8 aa      1.09834       -0.877712        -2.45298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14776323     iterations=    11 aa     -1.17084        0.324039        -2.09312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.24434288     iterations=     7 aa    -0.963018       -0.375114         1.85350    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27286999     iterations=    12 aa    -0.877048       -0.386275E-01     2.00585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94037734     iterations=     8 aa     -1.40742       -0.703799        0.588821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24434288     iterations=    13 aa      1.45146        -1.75468       -0.264233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.14776323     iterations=    12 aa     0.547501         2.13691        0.489738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99530128     iterations=    17 aa    -0.510384         2.23633       -0.691534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57178289     iterations=    11 aa      1.90956        0.650579        0.365066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98677553     iterations=     9 aa      1.29864         2.03051        -1.64337    
guidesymopt> BEST orientation guidesym value     -21.27286999     for aa    -0.4646857941        0.5640687139        0.2530930838     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0829014     RMS=    0.7714036246E-02
guidesymcheck> mean and sd:         0.3994817814        0.3256279669 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.4243993264        1.4243993264       -3.7467071357
      17        1.4817267588        1.4817267588       -3.2853612960
guidesymcheck> suggest replacing atom       17 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76435 E=     -120.2294302468 steps=   99 RMS= 0.48220E-02                               t=     4511.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76436 E=     -119.1972284456 steps=   53 RMS= 0.75128E-02                               t=     4511.8
guidesymcheck> mean and sd:         0.4520485921        0.5063804970 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.6043645327        3.3072084312       -3.3618890367
      55        3.0193435532        4.1011912438       -3.5606966999
guidesymcheck> suggest replacing atom       55 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76437 E=     -120.0428864870 steps=   59 RMS= 0.77327E-02                               t=     4511.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76438 E=     -119.8506454399 steps=  130 RMS= 0.73340E-02                               t=     4511.9
guidesymcheck> new minimum improves the energy from     -120.0829014     to     -120.2294302    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76439 E=    -119.543592925618     steps=  125 RMS= 0.77192E-02 Markov E=    -120.229430246820     t=     4512.0
guidesymopt> initial guidesym value for identity orientation=    -20.12709328    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63988548    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80373697     iterations=    13 aa     -1.37871        -1.59459        0.187408    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80373697     iterations=    10 aa      1.16367       -0.411753        -1.86309    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93736705     iterations=    12 aa     -1.51448         2.07882         1.30898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75104091     iterations=     7 aa     -1.95990        -1.48084         1.71265    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93736705     iterations=    18 aa     -1.07680         2.21679         1.17184    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46966752     iterations=    11 aa     -2.64464        -1.28514        0.291965    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90908250     iterations=    13 aa      2.37037         1.10783        0.998910    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73404766     iterations=    10 aa      1.78861        -2.16277        -1.26067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14673022     iterations=     9 aa     0.152832         2.77915        -1.26091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75104091     iterations=    14 aa     -2.10389       -0.796527         1.44830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39782197     iterations=    10 aa    -0.342156         2.59089       -0.562717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13121508     iterations=     8 aa     -1.34511         1.04110         2.30043    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75104091     iterations=    10 aa    -0.352607        -1.39352        -1.74559    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56115566     iterations=    16 aa     0.988352       -0.384521E-01     1.37013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80373697     iterations=    11 aa      1.16131       -0.486358        -1.96003    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39175030     iterations=    12 aa      2.72720         1.33950       -0.314365    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.26956242     iterations=     9 aa      2.43428       -0.644255        0.704555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56115566     iterations=    13 aa    -0.696556         2.17877       -0.516501    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80373697     iterations=     9 aa    -0.525509         1.24002         2.24861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80373697     iterations=    11 aa     0.573977        0.882818        0.530782    
guidesymopt> BEST orientation guidesym value     -21.26956242     for aa      2.434284547       -0.6442549303        0.7045551344     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2294302     RMS=    0.7719239124E-02
guidesymcheck> mean and sd:         0.4444902675        0.5204808180 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.2555270830        2.2555270830       -3.4731446094
      55        3.2156527438        3.2156527438       -3.6835815995
guidesymcheck> suggest replacing atom       55 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76440 E=     -119.6894227580 steps=   76 RMS= 0.70968E-02                               t=     4512.1
guidesymcheck> suggest replacing atom       31 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76441 E=     -119.2167143371 steps=   73 RMS= 0.56722E-02                               t=     4512.1
guidesymcheck> mean and sd:         0.3733522617        0.2923605012 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5211174364        4.7367701802       -2.7459884675
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76442 E=    -119.182606431016     steps=  116 RMS= 0.68959E-02 Markov E=    -120.229430246820     t=     4512.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76443 E=    -119.621871979473     steps=  191 RMS= 0.61897E-02 Markov E=    -120.229430246820     t=     4512.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76444 E=    -119.996998266870     steps=  155 RMS= 0.78523E-02 Markov E=    -120.229430246820     t=     4512.4
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.97148076    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50044189    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64201569     iterations=    13 aa     0.117745         1.04889         1.73695    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39358251     iterations=    12 aa     0.542691       -0.884168       -0.369614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17537055     iterations=     7 aa     0.548465        0.862350       -0.814186    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15163505     iterations=     8 aa      1.17979         1.27754        -2.08569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40623446     iterations=    10 aa    -0.204009E-02     1.17346        -2.08330    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30534190     iterations=     8 aa     0.380947E-01     2.92164       -0.127184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41304146     iterations=    10 aa      1.33593        0.237190         1.82507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53586766     iterations=    21 aa     0.138260        -1.14912         1.46043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36602574     iterations=    11 aa    -0.330191        -1.18271        0.381492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53586766     iterations=    16 aa      2.27997        0.248910E-02    -1.00847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39358251     iterations=    10 aa     0.769995       -0.687233        0.160865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30534190     iterations=    20 aa     -1.76387         2.32162        0.955013E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.64201569     iterations=    13 aa     0.971212       -0.165683        -1.26585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07228091     iterations=     8 aa    -0.557959        -1.48440       -0.917302    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53586766     iterations=    24 aa     0.443536        -1.16417         1.88576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16646072     iterations=     5 aa     -1.51257        0.743742         2.00463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40623446     iterations=    20 aa    -0.186667         1.08994        -1.78729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49054438     iterations=    16 aa     0.433075         1.01918        -2.12770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50044189     iterations=    25 aa      1.09782       -0.616927        0.994605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00954141     iterations=    15 aa     0.914570         2.85514        -1.24005    
guidesymopt> BEST orientation guidesym value     -20.64201569     for aa     0.9712118597       -0.1656830073        -1.265852851     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9969983     RMS=    0.7852254326E-02
guidesymcheck> mean and sd:         0.4553346170        0.3222987468 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4796288547        0.3863283330 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.9269814468        3.1230921435       -3.2025463891
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76445 E=    -120.229411023140     steps=   85 RMS= 0.62718E-02 Markov E=    -119.996998266870     t=     4512.5
guidesymopt> initial guidesym value for identity orientation=    -19.96788450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47585424    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.55115386     iterations=     9 aa    -0.307480        0.745634       -0.363780    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05046906     iterations=    13 aa    -0.851622         2.10560         1.77382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47585424     iterations=    10 aa     -2.23397        0.173410        0.995368    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55115386     iterations=    20 aa    -0.858702        0.196704         1.43507    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42553871     iterations=    10 aa      1.37732         2.43037         1.33756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18747566     iterations=     6 aa      1.35742        0.130388        -2.45949    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05046906     iterations=    12 aa      1.14762         1.40430        0.417124    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.55115386     iterations=     9 aa    -0.982815       -0.151120         2.13155    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.61578048     iterations=    11 aa    -0.495918         1.19801         2.63984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86818190     iterations=     8 aa    -0.159060         1.57160        -1.28887    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46062513     iterations=    10 aa    -0.647787         1.83358       -0.235497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47585424     iterations=    19 aa      1.72672         1.88214        -1.49021    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46062513     iterations=    14 aa      1.46613        0.127758         1.94676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47585424     iterations=    12 aa     0.158241        -1.10235       -0.907275    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58325112     iterations=    17 aa     -1.26612        0.602522        -2.35537    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61578048     iterations=    12 aa    -0.718638         1.20690         2.87618    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55115386     iterations=    14 aa      2.55656        0.198899E-01    0.908964    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18747566     iterations=     8 aa     -2.06957        -1.14882        -1.06504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58325112     iterations=    12 aa     0.299326        -1.16462         1.66086    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36384323     iterations=     6 aa      1.73092        0.341274        0.591626    
guidesymopt> BEST orientation guidesym value     -20.61578048     for aa    -0.4959178252         1.198006257         2.639839431     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2294110     RMS=    0.6271824993E-02
guidesymcheck> mean and sd:         0.4701340242        0.3216416752 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4812031767        0.3532255334 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6553447384        2.7332282352       -3.5325049504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76446 E=    -119.857913815273     steps=  127 RMS= 0.59301E-02 Markov E=    -120.229411023140     t=     4512.6
guidesymopt> initial guidesym value for identity orientation=    -20.14218392    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53607992    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52996504     iterations=    18 aa     -2.30892         1.53268        -1.34864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38293669     iterations=    10 aa      1.37121       -0.168933         1.60553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15821749     iterations=    16 aa     0.330386        -1.23493        0.666175    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62102656     iterations=    10 aa     0.215336         1.01706        -1.67527    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15373218     iterations=    12 aa     -1.44304        0.224641        -1.24159    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.62102656     iterations=    12 aa      1.82164        -1.31180        0.268249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10508660     iterations=     8 aa     -2.19820        0.817418       -0.119674    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85182952     iterations=     5 aa     -1.30602        0.811453        -2.55405    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85182952     iterations=     9 aa     -1.54473         1.95777         1.44705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29387057     iterations=    19 aa    -0.960459       -0.877817        0.889236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47669017     iterations=    13 aa     0.463182         2.29132        -1.31411    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33935383     iterations=    10 aa      1.60921        -1.90346         1.00966    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54097529     iterations=     9 aa     0.454881        0.474305        0.173560    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52996504     iterations=    21 aa     -2.35135       -0.318506       -0.815759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54647897     iterations=    16 aa     0.656732        -2.43033       -0.339633    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56576754     iterations=     9 aa     0.923316       -0.517161        -2.45574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20422114     iterations=    14 aa     0.196484        0.696662         2.77994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51060246     iterations=    11 aa      1.09267       -0.122514         1.32604    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58031185     iterations=    12 aa      1.03807        -1.42606        -2.81449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33241832     iterations=     8 aa      2.03919       -0.685076         1.60086    
guidesymopt> BEST orientation guidesym value     -20.85182952     for aa     -1.544726295         1.957770630         1.447050497     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8579138     RMS=    0.5930129055E-02
guidesymcheck> mean and sd:         0.4588711927        0.3770804744 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6323179236        1.6323179236       -3.6545907199
guidesymcheck> mean and sd:         0.4949289148        0.4867000583 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        2.0583518485        3.6906697721       -3.6545907199
      52        2.3419634128        2.7781519187       -3.8890401337
guidesymcheck> suggest replacing atom       52 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76447 E=     -119.7563518391 steps=   92 RMS= 0.67326E-02                               t=     4512.7
guidesymcheck> suggest replacing atom       31 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76448 E=     -119.7674235803 steps=   79 RMS= 0.63446E-02                               t=     4512.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76449 E=    -119.727288222622     steps=  119 RMS= 0.61818E-02 Markov E=    -119.857913815273     t=     4512.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76450 E=    -120.061252668071     steps=   79 RMS= 0.70733E-02 Markov E=    -119.857913815273     t=     4512.8
guidesymopt> initial guidesym value for identity orientation=    -20.40108155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75212836    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20823383     iterations=    11 aa     0.833354        -1.12790         2.25055    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74738804     iterations=     8 aa     -1.33151        -2.29791        -1.22654    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42187515     iterations=     9 aa     0.191544E-02    -2.95968        0.543660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61901395     iterations=    12 aa    -0.521442        -1.51730        -2.29698    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20823383     iterations=     9 aa      1.57713         1.34804       -0.265191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82573682     iterations=     8 aa    -0.702362       -0.703531       -0.767444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43540289     iterations=    16 aa     0.488513E-01   -0.656881        -1.06442    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.20823383     iterations=    11 aa    -0.787872       -0.741827       -0.301713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50731353     iterations=     9 aa    -0.145498       -0.139377        -2.47830    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.74738804     iterations=    19 aa     0.740005        -2.17706       -0.491551    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.20823383     iterations=    13 aa      2.32575       -0.643243        -1.34043    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76305597     iterations=    12 aa     -1.59719        0.403006E-01   -0.313512E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61952508     iterations=    12 aa      2.33496        -1.12028        0.340943    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.20823383     iterations=     7 aa      2.28894       -0.118402        -1.13352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61901395     iterations=    11 aa     0.203752         2.24556        -1.39021    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20823383     iterations=    16 aa     0.516573        -1.17849         1.87912    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61901395     iterations=    10 aa    -0.481564         2.03954        -1.02941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82573682     iterations=     7 aa      2.08027        0.996243       -0.832164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74738804     iterations=    17 aa    -0.873647        0.289626        0.853717    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.20823383     iterations=    16 aa     -1.09009       -0.343562        -1.10700    
guidesymopt> BEST orientation guidesym value     -21.20823383     for aa     0.8333542764        -1.127899205         2.250553391     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0612527     RMS=    0.7073339590E-02
guidesymcheck> mean and sd:         0.4539291281        0.4440384977 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.8445167740        1.8445167740       -3.7454050388
      52        2.0464035459        2.0464035459       -4.0306007900
guidesymcheck> suggest replacing atom       52 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76451 E=     -118.7095650444 steps=   57 RMS= 0.65975E-02                               t=     4512.9
guidesymcheck> suggest replacing atom       43 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76452 E=     -120.2193494726 steps=  134 RMS= 0.54656E-02                               t=     4513.0
guidesymcheck> mean and sd:         0.4155626271        0.3607261539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.8103400997        1.8738282100       -3.5080629162
guidesymcheck> new minimum improves the energy from     -120.0612527     to     -120.2193495    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76453 E=    -119.297093578166     steps=  184 RMS= 0.72566E-02 Markov E=    -120.219349472647     t=     4513.0
guidesymopt> initial guidesym value for identity orientation=    -20.45002635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14286552    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55735194     iterations=    12 aa    -0.580726         2.03486        -2.00971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71146554     iterations=    10 aa    -0.277710        -2.12125        0.749325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90859476     iterations=    16 aa    -0.844186E-01     1.00819        -1.07859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46719885     iterations=    10 aa     -1.11978        0.117587       -0.849638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88340253     iterations=    10 aa      1.14728        0.380974         2.16457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19719909     iterations=     8 aa     0.238076       -0.466597         1.02853    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46799267     iterations=    12 aa     -1.22008       -0.182356        0.385735E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51114029     iterations=    11 aa     0.619065        -1.66751         2.18644    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90859476     iterations=    10 aa    -0.263802        0.946353       -0.734093    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46799267     iterations=     7 aa      1.16859        -1.90510        -1.44434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51114029     iterations=     7 aa    -0.644393        -1.24419        0.890309    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14286552     iterations=    17 aa     0.230072        -1.12923         1.67780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90859476     iterations=    10 aa     0.248849        -2.24098       -0.622130    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40493357     iterations=    13 aa      1.48232       -0.890803         1.77591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27539172     iterations=     8 aa    -0.675000        0.959266        -1.05387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92570216     iterations=    11 aa     0.111241E-01   -0.128187        -1.30205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40493357     iterations=     8 aa     -1.13886        -1.05813        -1.17929    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14286552     iterations=     9 aa    -0.934007       -0.437587       -0.740378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48204926     iterations=    11 aa     0.352075         1.34492        -2.07273    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57660416     iterations=    17 aa      2.39282        -1.53735         1.20685    
guidesymopt> BEST orientation guidesym value     -21.14286552     for aa      2.320715312       -0.1131670430       -0.9946582015     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2193495     RMS=    0.7256601188E-02
guidesymcheck> mean and sd:         0.3931544983        0.3032714644 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.3214214558        1.3214214558       -3.5080629162
       6        1.5947121849        1.5947121849       -3.4865489161
guidesymcheck> suggest replacing atom        6 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76454 E=     -120.1897739455 steps=  114 RMS= 0.76856E-02                               t=     4513.2
guidesymcheck> suggest replacing atom       55 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76455 E=     -119.2363215717 steps=   83 RMS= 0.76639E-02                               t=     4513.2
guidesymcheck> mean and sd:         0.4130442974        0.3322121500 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5754948970        2.2789262817       -3.4208287326
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76456 E=    -120.281179745346     steps=  128 RMS= 0.71293E-02 Markov E=    -120.219349472647     t=     4513.3
guidesymopt> initial guidesym value for identity orientation=    -19.75230313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28239005    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00664785     iterations=    10 aa      1.55703        -2.45728        0.470487    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55420767     iterations=    10 aa      1.10475        -1.95425       -0.339062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53762167     iterations=    10 aa     0.984363        0.165332       -0.931401    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28239005     iterations=     8 aa     -1.51468        -2.11898         1.84886    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59102535     iterations=    10 aa     0.220191        -1.11264         1.50666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85627509     iterations=    14 aa      2.14312        -1.00955         1.60684    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55420767     iterations=     9 aa      2.36996        0.172480        0.857619    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05030089     iterations=     9 aa     0.499474E-02   -0.196493         1.56182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53762167     iterations=     9 aa     0.999621       -0.842754        -2.46643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04964780     iterations=     7 aa     0.382757       -0.465721        0.349696E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.59102535     iterations=     9 aa      1.03294       -0.989741         2.54712    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.59102535     iterations=    10 aa     -1.07434         2.16229         1.19836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92756716     iterations=     6 aa     0.344378        -2.07941        0.128767    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.59102535     iterations=    10 aa     0.680431         2.03701        0.371339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53762167     iterations=    12 aa     -2.31187        0.489828       -0.948010    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53762167     iterations=    12 aa      1.04127       -0.587512E-01    -1.33678    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27540242     iterations=    13 aa      1.89693        0.319725       -0.413748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30860875     iterations=     8 aa      2.14455       -0.455005       -0.967380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86930425     iterations=     7 aa      2.10028        0.904700        0.495038    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45385486     iterations=     8 aa    -0.912804E-01    0.854936        -1.56727    
guidesymopt> BEST orientation guidesym value     -20.59102535     for aa     -1.074339659         2.162292988         1.198359785     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2811797     RMS=    0.7129335522E-02
guidesymcheck> mean and sd:         0.4708840833        0.3401485053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4943297790        0.3617203222 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76457 E=    -120.211034454176     steps=  144 RMS= 0.69333E-02 Markov E=    -120.281179745346     t=     4513.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76458 E=    -119.792396377968     steps=  137 RMS= 0.79385E-02 Markov E=    -120.281179745346     t=     4513.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76459 E=    -120.258753376222     steps=   86 RMS= 0.54188E-02 Markov E=    -120.281179745346     t=     4513.5
guidesymopt> initial guidesym value for identity orientation=    -19.83551814    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62694127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14483743     iterations=     9 aa     -2.72542        0.424243        0.596377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19321269     iterations=    17 aa    -0.191318        -1.79522       -0.363391    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81282857     iterations=    17 aa     -2.04568         1.77555         1.50813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35371107     iterations=    11 aa     0.101868E-01    -1.29736         1.71555    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81282857     iterations=    12 aa      1.96767        0.922869       -0.537511    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10200984     iterations=     7 aa      1.33451        0.816677        -1.45388    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22598914     iterations=     8 aa     0.152289        -1.97957        -2.22738    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14483743     iterations=     8 aa     0.709387        0.245280         2.72314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35371107     iterations=    15 aa      2.00152        0.466523       -0.470409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35856180     iterations=    11 aa     -2.21341        -1.54405         1.45097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98948020     iterations=    10 aa     -2.44752        -2.24151        0.836423E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35856180     iterations=    11 aa     0.961480       -0.371411        0.935029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18797823     iterations=     8 aa     0.113931        -1.47439        0.102355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22598914     iterations=    20 aa     -1.67030        0.292578       -0.216706    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34769403     iterations=    14 aa    -0.915809E-01   -0.984054        0.482150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10252895     iterations=    13 aa     -1.53721        0.343345E-01     2.37437    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40137974     iterations=    14 aa     -1.33694        -1.79561        0.331544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61018818     iterations=     7 aa     0.538167        -2.45855       -0.610977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34769403     iterations=     7 aa     0.815355       -0.869047         2.00541    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.81282857     iterations=    20 aa     0.923673        -1.04731         2.46733    
guidesymopt> BEST orientation guidesym value     -20.81282857     for aa     -2.045678030         1.775545564         1.508126679     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2587534     RMS=    0.5418781524E-02
guidesymcheck> mean and sd:         0.4551738845        0.3623270781 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4814160154        0.3866220424 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76460 E=    -119.580738114326     steps=  112 RMS= 0.53356E-02 Markov E=    -120.258753376222     t=     4513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76461 E=    -120.257628715585     steps=   83 RMS= 0.78164E-02 Markov E=    -120.258753376222     t=     4513.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76462 E=    -120.007450295710     steps=   76 RMS= 0.70852E-02 Markov E=    -120.257628715585     t=     4513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76463 E=    -120.257847977096     steps=   82 RMS= 0.73988E-02 Markov E=    -120.257628715585     t=     4513.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76464 E=    -119.924426136245     steps=   62 RMS= 0.56864E-02 Markov E=    -120.257847977096     t=     4513.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76465 E=    -120.078692131188     steps=  108 RMS= 0.66753E-02 Markov E=    -120.257847977096     t=     4513.8
guidesymopt> initial guidesym value for identity orientation=    -20.00292293    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65162009    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13324486     iterations=     7 aa    -0.698710E-01    0.212384E-01   -0.489549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17737485     iterations=    24 aa     -2.00656        -1.03875         1.65294    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17400778     iterations=    10 aa     0.256574        0.349303         1.35375    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.65162009     iterations=    15 aa    -0.754775       -0.539967         2.62357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35589942     iterations=     9 aa    -0.423894        -1.19128         1.04839    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65162009     iterations=    14 aa    -0.597579        0.317479        0.522335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13324486     iterations=     8 aa      2.75497        -1.36586       -0.443347E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65162009     iterations=     9 aa     -2.73660        -1.57613        -1.05167    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34275755     iterations=    14 aa     -1.86409        -1.15651        0.347379E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17400778     iterations=    10 aa     0.343064       -0.334039        -2.01345    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82113280     iterations=    12 aa    -0.323840         2.25427        0.927387    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01489116     iterations=     8 aa    -0.909691        -1.97891       -0.872597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17737485     iterations=     8 aa     0.836701       -0.999327       -0.111425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11976666     iterations=    13 aa      1.19092        0.791912        0.426661    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82113280     iterations=    16 aa     -1.13439       -0.770148E-01    -1.50038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17400778     iterations=    11 aa     0.396287       -0.165476        -1.27393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65162009     iterations=    11 aa    -0.501548        0.442425        0.711488E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21129655     iterations=     6 aa      1.34013        0.433049        0.795092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21129655     iterations=     9 aa      1.34309       -0.231376       -0.126856E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34275755     iterations=    12 aa     -2.19652        0.959644       -0.990493    
guidesymopt> BEST orientation guidesym value     -20.82113280     for aa    -0.3238403519         2.254265080        0.9273868113     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0786921     RMS=    0.6675294405E-02
guidesymcheck> mean and sd:         0.4564671691        0.3699561890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.5760798283        1.5760798283       -3.9008592842
guidesymcheck> mean and sd:         0.4668827055        0.3876102162 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8089317266        3.0942910820       -2.8890650535
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76466 E=    -119.055803667211     steps=   92 RMS= 0.73658E-02 Markov E=    -120.078692131188     t=     4513.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76467 E=    -119.988411070687     steps=  196 RMS= 0.75752E-02 Markov E=    -120.078692131188     t=     4514.0
guidesymopt> initial guidesym value for identity orientation=    -19.90386218    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93468114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.61334222     iterations=     9 aa     -2.03033       -0.938107        -1.38909    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.33467530     iterations=    12 aa    -0.232639        0.889685        -1.03850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93468114     iterations=     9 aa      2.76535         1.46069        0.543284E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30896538     iterations=    11 aa    -0.408378        -1.22641        0.829392    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33462431     iterations=    18 aa     0.718987        -1.08770        -2.88808    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.33462431     iterations=    11 aa    -0.742751         1.06647         2.87891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23719619     iterations=    19 aa     0.333158         1.97907        0.527390    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36751640     iterations=    14 aa      2.12398         1.28797        -1.65627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30896538     iterations=    19 aa      1.32322        -2.53372        -1.97535    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99954157     iterations=     9 aa    -0.278961       -0.339229        0.954368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33462431     iterations=    11 aa     0.912515       -0.456766        -1.97542    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36751640     iterations=    16 aa      1.21703       -0.471980         1.38486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20383234     iterations=    13 aa    -0.961272        0.223181        -1.85038    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97671603     iterations=    11 aa    -0.497427        -2.05299         1.31829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89361255     iterations=    19 aa    -0.836175         2.51090       -0.201140    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09392106     iterations=     8 aa      1.14735        -1.60908        -1.41960    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.36751640     iterations=    15 aa     -1.24778       -0.941174        -2.25389    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02881730     iterations=     9 aa     0.271819        -2.23849       -0.394625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83392188     iterations=     7 aa     0.537607         1.78086         2.18017    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33467530     iterations=    12 aa      1.26507        -1.89358       -0.236181    
guidesymopt> BEST orientation guidesym value     -20.36751640     for aa      1.217032357       -0.4719801325         1.384863674     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9884111     RMS=    0.7575183316E-02
guidesymcheck> mean and sd:         0.5949188848        0.6277449705 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        2.7706046955        2.7706046955       -3.4574116025
      60        3.3251228921        3.3251228921       -3.5274011026
guidesymcheck> suggest replacing atom       60 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76468 E=     -119.6285671302 steps=  138 RMS= 0.75390E-02                               t=     4514.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76469 E=     -119.9894749014 steps=   50 RMS= 0.56853E-02                               t=     4514.2
guidesymcheck> mean and sd:         0.5645173001        0.5679131171 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        2.5411959152        4.5230664916       -3.4237817362
      60        2.7063460352        6.0314689273       -3.5184864039
guidesymcheck> suggest replacing atom       60 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76470 E=     -119.3254193396 steps=   57 RMS= 0.68139E-02                               t=     4514.2
guidesymcheck> suggest replacing atom       45 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76471 E=     -118.9114364865 steps=   99 RMS= 0.75201E-02                               t=     4514.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76472 E=    -118.788077571236     steps=  104 RMS= 0.66885E-02 Markov E=    -119.988411070687     t=     4514.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76473 E=    -119.841864653154     steps=   90 RMS= 0.74109E-02 Markov E=    -119.988411070687     t=     4514.4
guidesymopt> initial guidesym value for identity orientation=    -19.94101888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20924026    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34195657     iterations=    13 aa     -1.09310         1.88706       -0.320395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10785751     iterations=     7 aa     -1.45639        0.861183        -2.53222    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98897844     iterations=    11 aa      1.98602        0.846653        -1.76320    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.95747198     iterations=     9 aa      1.95322       -0.371039E-01   -0.627600    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20924026     iterations=    20 aa      2.19136        0.176078       -0.804067    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10785751     iterations=    13 aa     -1.11375       -0.521675       -0.949437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86031618     iterations=     9 aa      1.00814         1.17663         1.55598    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.36468605     iterations=    11 aa      1.09350        -2.30220         1.36774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97116619     iterations=    18 aa    -0.715289E-01     1.44958       -0.898873    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36468605     iterations=     5 aa     -2.06615         1.52161        -1.38572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20924026     iterations=    16 aa     0.818629        -1.19739         2.46631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20924026     iterations=    12 aa     0.578188         2.07780        0.640823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02239335     iterations=    10 aa     0.641749E-02    0.102910        0.920101    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95806540     iterations=    10 aa     -1.15294        -2.14866       -0.747353    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82500592     iterations=     8 aa     0.555748E-01    -1.45217        -2.52341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34195657     iterations=    16 aa    -0.140289        -1.11419        -1.69057    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.36468605     iterations=     9 aa     -1.83369        -1.09205       -0.194736    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90151195     iterations=    14 aa     0.906541        0.925606        0.784773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34195657     iterations=    10 aa     -2.01857        0.857746        0.416162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15680856     iterations=    14 aa     -1.05910       -0.861725         2.72102    
guidesymopt> BEST orientation guidesym value     -20.36468605     for aa     -2.066150189         1.521613088        -1.385721864     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8418647     RMS=    0.7410914215E-02
guidesymcheck> mean and sd:         0.4906633344        0.3330033062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.4910547186        1.4910547186       -3.7985593360
guidesymcheck> mean and sd:         0.4823186261        0.3327118229 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6043126338        1.8014551621       -3.2485375207
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76474 E=    -119.013959571441     steps=  143 RMS= 0.66255E-02 Markov E=    -119.841864653154     t=     4514.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76475 E=    -119.544872103340     steps=  136 RMS= 0.73945E-02 Markov E=    -119.841864653154     t=     4514.5
guidesymopt> initial guidesym value for identity orientation=    -19.62871753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23403192    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19992694     iterations=    13 aa     -2.27569         1.00191        -1.66191    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.23403192     iterations=     8 aa    -0.914177         2.00599       -0.192068    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40499008     iterations=    11 aa     0.570405E-01   -0.736156         1.42520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98976896     iterations=     8 aa    -0.941522        -2.20515       -0.913215    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78951416     iterations=     9 aa     -1.92719        0.346104       -0.110520    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88059881     iterations=    10 aa      1.43529       -0.624736        -1.34538    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.40499008     iterations=    34 aa      2.34792        -1.79747        -1.03646    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.45638374     iterations=    25 aa    -0.110297        -1.16454        -1.70093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40748080     iterations=    11 aa     0.941721        -1.15795        -2.73818    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95169376     iterations=    19 aa     0.228182         1.50300       -0.249387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41649730     iterations=    17 aa      2.35230        0.203157        0.945345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40748080     iterations=    12 aa     0.712479        -2.38090         1.25847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40748080     iterations=    11 aa      2.44717        -1.76142         1.58062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40499008     iterations=    25 aa    -0.815624        0.654785        -2.98360    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28634078     iterations=    22 aa      1.90971        0.817095       -0.292526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41649730     iterations=    18 aa    -0.936939        0.324772        0.843376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00383819     iterations=    10 aa     0.327001        -1.38733       -0.779246E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86681283     iterations=    15 aa      1.21496        -1.11112        -1.13783    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78951416     iterations=    12 aa     0.845791       -0.981858        -1.33422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40748080     iterations=    11 aa      1.62871        -2.19421         1.48867    
guidesymopt> BEST orientation guidesym value     -20.45638374     for aa    -0.1102969761        -1.164542238        -1.700934480     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.5448721     RMS=    0.7394494900E-02
guidesymcheck> mean and sd:         0.5180921040        0.4215529352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.9023933121        1.9023933121       -3.2926465373
guidesymcheck> mean and sd:         0.4869865592        0.3637792764 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8792842338        3.7816775459       -3.2926465373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76476 E=    -118.416927878277     steps=  125 RMS= 0.53934E-02 Markov E=    -119.544872103340     t=     4514.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76477 E=    -118.913852681920     steps=   77 RMS= 0.78746E-02 Markov E=    -119.544872103340     t=     4514.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76478 E=    -118.547931807771     steps=  112 RMS= 0.74092E-02 Markov E=    -119.544872103340     t=     4514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76479 E=    -118.877085644086     steps=  109 RMS= 0.77037E-02 Markov E=    -119.544872103340     t=     4514.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76480 E=    -119.256437402474     steps=   70 RMS= 0.46437E-02 Markov E=    -119.544872103340     t=     4514.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76481 E=    -120.574890722535     steps=  164 RMS= 0.50793E-02 Markov E=    -119.544872103340     t=     4515.0
guidesymopt> initial guidesym value for identity orientation=    -19.63330319    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45169798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94608468     iterations=     6 aa    -0.163746        0.398099E-01     1.53343    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27526199     iterations=    10 aa      1.50530        -1.83471         1.48565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40979615     iterations=    14 aa     -1.08494        0.134385E-01     1.44592    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.45169798     iterations=    12 aa     -2.12041       -0.481578       -0.551428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39381046     iterations=    14 aa      2.45717        0.667835       -0.545885    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08858351     iterations=     9 aa     -1.25527        -1.24512         1.27645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40979615     iterations=    13 aa     -1.12714       -0.725759         2.46012    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64389220     iterations=    13 aa     0.453341       -0.916816       -0.756423    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08858351     iterations=     9 aa     -1.38196        -1.01297         1.06006    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.64389220     iterations=     8 aa     -2.10101        -1.46266         1.34311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08858351     iterations=    18 aa      1.07489        -1.30032        -1.27372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03442287     iterations=     8 aa     0.743395        0.484015E-01   -0.106649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08858351     iterations=    11 aa     -1.49669       -0.724904        0.788995    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.64389220     iterations=    20 aa     -1.94177        0.944732        0.284755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85098874     iterations=    10 aa     0.439626         1.68052        -2.40451    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19419915     iterations=    14 aa    -0.822456E-01    -1.06935         1.37506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39381046     iterations=    12 aa      1.19867        -3.12047        -1.00911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45169798     iterations=    21 aa      1.09150        0.295239E-01    -1.21136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94608468     iterations=     9 aa    -0.167633        0.324041E-01     1.62828    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99123386     iterations=     7 aa      2.03035        0.919566        -1.79948    
guidesymopt> BEST orientation guidesym value     -20.64389220     for aa     0.4533405362       -0.9168162925       -0.7564228716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5748907     RMS=    0.5079337476E-02
guidesymcheck> mean and sd:         0.4669186148        0.3819380789 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4269608554        0.3566277870 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
       1        1.5588703975        2.3028283612       -3.1660370485
      62        1.5753855736        2.7165394170       -3.4322506207
      64        1.6840192601        1.9989996549       -2.7251331063
guidesymcheck> suggest replacing atom       64 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76482 E=     -120.2388149710 steps=  122 RMS= 0.65914E-02                               t=     4515.1
guidesymcheck> suggest replacing atom        1 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76483 E=     -120.3902760995 steps=  101 RMS= 0.68228E-02                               t=     4515.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76484 E=    -119.827134801942     steps=  109 RMS= 0.79143E-02 Markov E=    -120.574890722535     t=     4515.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76485 E=    -119.662870091718     steps=   96 RMS= 0.65909E-02 Markov E=    -120.574890722535     t=     4515.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76486 E=    -120.532905846064     steps=  102 RMS= 0.68802E-02 Markov E=    -120.574890722535     t=     4515.3
guidesymopt> initial guidesym value for identity orientation=    -19.78362286    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89890280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55009451     iterations=    14 aa      1.69944         1.32830       -0.115733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82776758     iterations=     8 aa     -2.97691        -1.12290        0.537054    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92559446     iterations=    11 aa    -0.398305        0.862794        0.458331    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55009451     iterations=    17 aa     -1.11685        0.188537        -1.68895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55009451     iterations=    15 aa      2.32129       -0.620395        -1.10419    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91019946     iterations=     8 aa     0.749216         2.66225         1.23879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08730017     iterations=     8 aa    -0.603410        -1.15442         1.12460    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89890280     iterations=    19 aa     -2.29135       -0.301774        0.896979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03920973     iterations=     7 aa    -0.251267        -2.80581         1.07024    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80384668     iterations=    21 aa     -1.24891       -0.343885         1.97350    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89890280     iterations=     7 aa     0.615431E-01     2.35451        -1.00121    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89890280     iterations=     9 aa    -0.350315         2.25699       -0.821964    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03566697     iterations=    13 aa     -1.35006       -0.940875        -1.91493    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89375379     iterations=    11 aa     0.637490       -0.251992        -2.37471    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97461542     iterations=    12 aa      2.82209         1.26056        0.243387    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.89890280     iterations=     6 aa      1.24088         2.31261        -1.38075    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.89890280     iterations=    23 aa     0.941528       -0.338597        0.613584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59395736     iterations=    10 aa     -1.07222        -1.89260        0.309206    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08730017     iterations=     9 aa    -0.331880         2.30611         1.56135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59395736     iterations=    17 aa     0.171754         1.02951         1.13160    
guidesymopt> BEST orientation guidesym value     -20.89890280     for aa     0.6154309511E-01     2.354509188        -1.001214043     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5329058     RMS=    0.6880179864E-02
guidesymcheck> mean and sd:         0.4377220730        0.3894766523 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.0916870822        2.0916870822       -3.2737452208
guidesymcheck> mean and sd:         0.4279207342        0.3454270977 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76487 E=    -118.735602038502     steps=   71 RMS= 0.73858E-02 Markov E=    -120.532905846064     t=     4515.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76488 E=    -120.137530199117     steps=   99 RMS= 0.73615E-02 Markov E=    -120.532905846064     t=     4515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76489 E=    -119.717070151858     steps=  112 RMS= 0.68045E-02 Markov E=    -120.532905846064     t=     4515.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76490 E=    -119.577329281474     steps=   64 RMS= 0.60958E-02 Markov E=    -120.532905846064     t=     4515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76491 E=    -119.556974112707     steps=  132 RMS= 0.49613E-02 Markov E=    -120.532905846064     t=     4515.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76492 E=    -118.994758952675     steps=   96 RMS= 0.77432E-02 Markov E=    -120.532905846064     t=     4515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76493 E=    -119.380687214781     steps=   73 RMS= 0.50111E-02 Markov E=    -120.532905846064     t=     4515.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76494 E=    -120.151373846350     steps=   76 RMS= 0.75998E-02 Markov E=    -120.532905846064     t=     4515.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76495 E=    -118.677109461236     steps=   99 RMS= 0.77534E-02 Markov E=    -120.532905846064     t=     4515.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76496 E=    -119.774879287236     steps=   57 RMS= 0.79404E-02 Markov E=    -120.532905846064     t=     4515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76497 E=    -119.975509697443     steps=   70 RMS= 0.63323E-02 Markov E=    -120.532905846064     t=     4515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76498 E=    -119.419323460091     steps=   63 RMS= 0.66858E-02 Markov E=    -120.532905846064     t=     4515.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76499 E=    -118.422373703478     steps=  128 RMS= 0.60878E-02 Markov E=    -120.532905846064     t=     4516.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76500 E=    -119.956414147984     steps=  132 RMS= 0.57002E-02 Markov E=    -120.532905846064     t=     4516.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76501 E=    -119.176458360016     steps=   76 RMS= 0.68306E-02 Markov E=    -120.532905846064     t=     4516.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76502 E=    -120.339671242775     steps=   95 RMS= 0.51071E-02 Markov E=    -120.532905846064     t=     4516.2
guidesymopt> initial guidesym value for identity orientation=    -20.13636263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62226733    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62226733     iterations=    12 aa      1.01475        0.235164        -1.02177    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01541154     iterations=    13 aa     0.279372         1.19256        -1.69966    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01541154     iterations=    11 aa     -1.24855       -0.351770         1.99088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62226733     iterations=    11 aa     -2.33156        0.410558        -1.05026    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62226733     iterations=    20 aa     -2.24469       -0.237189       -0.769609    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00786055     iterations=    13 aa     0.530512E-01    -1.09808        -1.40199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68132783     iterations=     6 aa    -0.685033       -0.562463       -0.176874    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30335512     iterations=     9 aa    -0.458309         1.73250        0.929133E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42706497     iterations=     9 aa      1.89348        0.221551       -0.405399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30341760     iterations=    11 aa     0.939326E-01    0.252985        -1.87565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09526878     iterations=    10 aa    -0.717405        -2.12320       -0.582946    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01541154     iterations=    11 aa      1.17546        -1.71967       -0.150005    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01541154     iterations=    13 aa      2.27648        0.897860         1.35158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28313397     iterations=    13 aa     0.582961         1.37418       -0.499091    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01541154     iterations=    17 aa    -0.269947         1.06597       -0.855472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44834419     iterations=    18 aa     -1.90857        -1.12564        0.320367E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62226733     iterations=    15 aa    -0.885578         1.09795         2.59204    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70101110     iterations=     6 aa      2.59922       -0.732184       -0.986214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18854633     iterations=     7 aa     -2.32878       -0.295376        -1.53781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70101110     iterations=     9 aa     0.279793        -3.56471       -0.930636    
guidesymopt> BEST orientation guidesym value     -21.01541154     for aa     -1.248550013       -0.3517701549         1.990876040     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3396712     RMS=    0.5107125544E-02
guidesymcheck> mean and sd:         0.4817434020        0.5266998069 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        3.5731071533        3.5731071533       -3.6030155235
guidesymcheck> mean and sd:         0.4691898562        0.4477770682 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8298829320        2.8944804851       -3.5231325526
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76503 E=    -119.526856615816     steps=   91 RMS= 0.57446E-02 Markov E=    -120.339671242775     t=     4516.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76504 E=    -119.819902508231     steps=  124 RMS= 0.70572E-02 Markov E=    -120.339671242775     t=     4516.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76505 E=    -118.870862683448     steps=   92 RMS= 0.63722E-02 Markov E=    -120.339671242775     t=     4516.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76506 E=    -120.424344231256     steps=   71 RMS= 0.78446E-02 Markov E=    -120.339671242775     t=     4516.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.04132412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37457020    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54310583     iterations=    15 aa    -0.744383       -0.599276       -0.204416    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90334392     iterations=     8 aa     0.483152        -2.55169        0.224649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44402184     iterations=    24 aa      1.60543         1.73737        -1.37970    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37457020     iterations=    22 aa    -0.218240        0.787334E-01     1.37318    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06582666     iterations=    10 aa     0.757023         1.82137       -0.220065    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07468492     iterations=    13 aa     0.622051       -0.508512        -2.87087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50277600     iterations=    27 aa     -2.17213       -0.403905       -0.707243    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07469669     iterations=    10 aa     0.378730        -2.13374       -0.624706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16248108     iterations=     8 aa      1.07155        -1.74784       -0.883568    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18786194     iterations=     9 aa     0.791828        -1.23495        -1.50173    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07469669     iterations=    13 aa     0.625621        -2.04728       -0.485070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54310583     iterations=     6 aa    -0.744886       -0.598694       -0.205901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34322772     iterations=    11 aa    -0.519644       -0.842621        -2.46146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44402184     iterations=    12 aa     -2.25600        0.253693         1.21695    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50277600     iterations=    11 aa      1.15192       -0.126874        -1.63110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37457020     iterations=    18 aa    -0.135655         3.32290        0.169577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71939317     iterations=    11 aa      1.06722        0.219105E-01     1.23266    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16248108     iterations=    17 aa    -0.185930        -2.36820        -1.57129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50277600     iterations=    14 aa    -0.449982        -2.15164        0.662566    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50277600     iterations=    13 aa      1.08279        0.139445        -1.20856    
guidesymopt> BEST orientation guidesym value     -21.07469669     for aa     0.3787301839        -2.133741871       -0.6247057384     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4243442     RMS=    0.7844646457E-02
guidesymcheck> mean and sd:         0.4349450480        0.4382507404 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4623638779        0.5863008383 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        3.9625071560        5.3435861772       -3.8132149385
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76507 E=    -119.616981835896     steps=   98 RMS= 0.65704E-02 Markov E=    -120.424344231256     t=     4516.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76508 E=    -118.459811995623     steps=  173 RMS= 0.64322E-02 Markov E=    -120.424344231256     t=     4516.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76509 E=    -120.745102890184     steps=  110 RMS= 0.78961E-02 Markov E=    -120.424344231256     t=     4516.7
guidesymopt> initial guidesym value for identity orientation=    -20.35339557    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66559521    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75476051     iterations=    20 aa     0.241466E-01    -1.01179         1.45959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34138959     iterations=    23 aa     0.477431        0.876538         1.29611    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70989886     iterations=    12 aa     -2.02946        -1.62766         1.36058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28726788     iterations=    12 aa     -1.13500       -0.339298       -0.344638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11882448     iterations=    11 aa     0.341873        -1.16502        0.820787    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08727694     iterations=    12 aa     0.182858        -1.05531        -2.42284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70989886     iterations=    13 aa     0.173452         2.37185        -1.04980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59122467     iterations=    14 aa     -1.25608         1.56035        0.275952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01842908     iterations=    11 aa    -0.786159       -0.868970E-02   -0.271636    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05236428     iterations=     6 aa      1.83546        -1.46101       -0.627455    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43163520     iterations=    12 aa      2.85772         1.19024        0.235578    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70989886     iterations=    19 aa    -0.589684        -1.19028        -2.42169    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75476051     iterations=    15 aa    -0.606556       -0.686586        0.802903E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26873966     iterations=    10 aa      1.88051       -0.543856       -0.234757E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70989886     iterations=     7 aa     -1.32480         1.71959       -0.275036    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59946327     iterations=     9 aa     0.170088       -0.952742       -0.702788    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.23852216     iterations=    13 aa    -0.487692        0.900208       -0.411830    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34138959     iterations=     8 aa     0.941326        0.139106E-01   -0.658645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75476051     iterations=    20 aa      2.33364        0.202744       -0.758969    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59122467     iterations=     9 aa     0.782205       -0.859723        0.487312    
guidesymopt> BEST orientation guidesym value     -21.23852216     for aa    -0.4876922324        0.9002081693       -0.4118302928     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7451029     RMS=    0.7896083284E-02
guidesymcheck> mean and sd:         0.3991946241        0.5171546180 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        3.7253943592        3.7253943592       -4.0174555980
guidesymcheck> mean and sd:         0.3718963866        0.3392784414 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6923512781        5.4177456373       -4.0174555980
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76510 E=    -120.159469927313     steps=  100 RMS= 0.78047E-02 Markov E=    -120.745102890184     t=     4516.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76511 E=    -119.769795635675     steps=  108 RMS= 0.66871E-02 Markov E=    -120.745102890184     t=     4516.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76512 E=    -120.746464766284     steps=   84 RMS= 0.57887E-02 Markov E=    -120.745102890184     t=     4516.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76513 E=    -119.022394225642     steps=  104 RMS= 0.79612E-02 Markov E=    -120.746464766284     t=     4517.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76514 E=    -120.016921114292     steps=  172 RMS= 0.46447E-02 Markov E=    -120.746464766284     t=     4517.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76515 E=    -119.250729949482     steps=  135 RMS= 0.64332E-02 Markov E=    -120.746464766284     t=     4517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76516 E=    -120.431351389306     steps=  161 RMS= 0.75622E-02 Markov E=    -120.746464766284     t=     4517.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76517 E=    -120.143995659492     steps=  100 RMS= 0.60204E-02 Markov E=    -120.746464766284     t=     4517.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76518 E=    -120.746309840219     steps=   59 RMS= 0.70113E-02 Markov E=    -120.746464766284     t=     4517.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76519 E=    -120.746676579018     steps=   65 RMS= 0.57236E-02 Markov E=    -120.746309840219     t=     4517.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76520 E=    -120.746283956333     steps=   63 RMS= 0.51518E-02 Markov E=    -120.746676579018     t=     4517.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76521 E=    -120.746143046758     steps=   77 RMS= 0.69248E-02 Markov E=    -120.746283956333     t=     4517.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76522 E=    -120.746268205807     steps=   60 RMS= 0.64344E-02 Markov E=    -120.746143046758     t=     4517.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76523 E=    -119.253361345084     steps=  121 RMS= 0.77011E-02 Markov E=    -120.746268205807     t=     4517.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76524 E=    -119.592141836214     steps=   81 RMS= 0.47266E-02 Markov E=    -120.746268205807     t=     4517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76525 E=    -119.839096798394     steps=   89 RMS= 0.69523E-02 Markov E=    -120.746268205807     t=     4517.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76526 E=    -118.943987895627     steps=  117 RMS= 0.73221E-02 Markov E=    -120.746268205807     t=     4517.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76527 E=    -120.745912037707     steps=   67 RMS= 0.67558E-02 Markov E=    -120.746268205807     t=     4517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76528 E=    -118.671770747296     steps=  110 RMS= 0.63197E-02 Markov E=    -120.745912037707     t=     4517.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76529 E=    -119.809570242643     steps=  108 RMS= 0.73223E-02 Markov E=    -120.745912037707     t=     4517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76530 E=    -119.530615280388     steps=   82 RMS= 0.75104E-02 Markov E=    -120.745912037707     t=     4517.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76531 E=    -119.275564589282     steps=  124 RMS= 0.67612E-02 Markov E=    -120.745912037707     t=     4518.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76532 E=    -120.410718998661     steps=  148 RMS= 0.77774E-02 Markov E=    -120.745912037707     t=     4518.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76533 E=    -119.402512863198     steps=  152 RMS= 0.64481E-02 Markov E=    -120.745912037707     t=     4518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76534 E=    -120.243733581975     steps=  100 RMS= 0.65680E-02 Markov E=    -120.745912037707     t=     4518.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76535 E=    -119.189851345610     steps=   94 RMS= 0.65449E-02 Markov E=    -120.745912037707     t=     4518.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76536 E=    -119.533771051398     steps=   91 RMS= 0.76867E-02 Markov E=    -120.745912037707     t=     4518.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76537 E=    -119.185318958778     steps=  133 RMS= 0.76474E-02 Markov E=    -120.745912037707     t=     4518.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76538 E=    -120.668894123241     steps=   83 RMS= 0.72053E-02 Markov E=    -120.745912037707     t=     4518.5
guidesymopt> initial guidesym value for identity orientation=    -20.36785897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48821723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39464607     iterations=     8 aa     -1.21992        -2.03482        0.492928    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39372629     iterations=     7 aa     0.371360         1.41870       -0.259710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09003255     iterations=     9 aa      1.53790        0.618620       -0.831116    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61413937     iterations=    16 aa    -0.250924E-02     1.11021         1.10342    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17722857     iterations=    14 aa     0.804158E-01     1.11106        -1.44417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11571819     iterations=    12 aa      1.47535       -0.135769       -0.460363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41032982     iterations=     8 aa    -0.406873        -2.11103         2.07169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62149480     iterations=     8 aa    -0.624852        -1.98842        0.117507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09003255     iterations=    10 aa     -1.79887         1.04831        -2.11393    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11992399     iterations=    10 aa    -0.524146       -0.282207E-01    -2.45232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61413937     iterations=    14 aa     0.830124        0.660999       -0.523888    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.17722857     iterations=    13 aa      2.01578         1.91702         1.53317    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48821723     iterations=    19 aa     -3.21643       -0.235030E-01   -0.106017    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18465759     iterations=    10 aa     -2.13614        0.736323        -1.87516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23196202     iterations=    14 aa      1.40296         1.32306         1.45674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64303295     iterations=     8 aa      2.05025        0.747253       -0.509485    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64303295     iterations=    10 aa    -0.668843       -0.748851        0.964188E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67286826     iterations=     6 aa     -1.06074       -0.812225        -2.65578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60653977     iterations=    11 aa    -0.946691        0.875095         2.73288    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27791590     iterations=    21 aa    -0.214724        -1.28072       -0.620543    
guidesymopt> BEST orientation guidesym value     -21.17722857     for aa     0.8041578565E-01     1.111057063        -1.444165682     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6688941     RMS=    0.7205264579E-02
guidesymcheck> mean and sd:         0.4017928436        0.4509432051 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.9770388774        2.9770388774       -4.0041952498
guidesymcheck> mean and sd:         0.3809470884        0.3311225823 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.7332611558        4.7103000332       -4.0041952498
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76539 E=    -119.797040716141     steps=   91 RMS= 0.67577E-02 Markov E=    -120.668894123241     t=     4518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76540 E=    -118.836110546615     steps=  121 RMS= 0.77924E-02 Markov E=    -120.668894123241     t=     4518.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76541 E=    -120.514412156902     steps=   86 RMS= 0.55918E-02 Markov E=    -120.668894123241     t=     4518.7
guidesymopt> initial guidesym value for identity orientation=    -20.27961494    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57056598    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30357862     iterations=     9 aa    -0.108341        -1.68804        0.806541E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04253900     iterations=     6 aa     -1.93071        0.930621E-01   -0.373125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37311866     iterations=    13 aa    -0.144117       -0.626158E-01     2.21883    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27428300     iterations=     6 aa    -0.978469       -0.959778       -0.910129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08553378     iterations=     8 aa    -0.707293        0.744619        0.811185E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40479997     iterations=    13 aa     0.838251       -0.338765        -1.64962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52067678     iterations=     9 aa      1.05983       -0.518356E-01     1.70488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50862821     iterations=     9 aa     -1.19149         2.04481       -0.258716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40479997     iterations=    13 aa    -0.904744E-01    0.996477         2.18506    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31905262     iterations=    11 aa     -1.70850       -0.640294        0.676222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18181116     iterations=    13 aa    -0.818595E-01     1.83832       -0.125234    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50862821     iterations=    11 aa     -2.51007       -0.421713        0.859592    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70432705     iterations=    13 aa    -0.575816       -0.681001        0.348501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14455681     iterations=     6 aa     -1.49559        0.763248        -1.72284    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09221339     iterations=     7 aa      1.55523        -1.24654       -0.528599    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30357862     iterations=     7 aa     0.799869         1.26014       -0.728730    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30357862     iterations=    15 aa     -1.49987        -1.08431        -1.20747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37311866     iterations=    21 aa    -0.131729        0.204825E-01     1.09262    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37311866     iterations=    13 aa      3.04184        0.170132        0.132820    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.08553378     iterations=    20 aa     -1.14469       -0.968595         2.65515    
guidesymopt> BEST orientation guidesym value     -21.08553378     for aa    -0.7072925897        0.7446193409        0.8111848050E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5144122     RMS=    0.5591760228E-02
guidesymcheck> mean and sd:         0.4432774377        0.4718728762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.9063076328        2.9063076328       -3.7824532113
guidesymcheck> mean and sd:         0.4103504549        0.3602053615 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5422695854        1.5995028158       -3.7481898689
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76542 E=    -120.416143505038     steps=  120 RMS= 0.66572E-02 Markov E=    -120.514412156902     t=     4518.8
guidesymopt> initial guidesym value for identity orientation=    -20.36643425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51052092    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72776841     iterations=    15 aa    -0.880596        0.256578        0.989576    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72776841     iterations=    20 aa    -0.707802        0.525134        0.328531    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72776841     iterations=     9 aa      1.61130        -1.59157        0.369510E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73828743     iterations=     8 aa     -1.04947        0.282060        0.954901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08459593     iterations=     6 aa     0.107840         2.06841        -2.32585    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70354606     iterations=    10 aa      2.43390         1.47900        -1.73551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58828178     iterations=     8 aa     -1.08818        0.566606        -2.38594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39238094     iterations=    12 aa     0.683902       -0.372364        0.529550    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77190453     iterations=    11 aa      1.11016        0.264936         1.77903    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30510298     iterations=     7 aa    -0.297525        -1.83975        0.186407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52539208     iterations=     7 aa     0.411223        -1.90388         2.32193    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58523879     iterations=     7 aa     -1.03434        -2.95528       -0.193962    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10361792     iterations=    12 aa    -0.979081       -0.161100        0.680514    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59609315     iterations=    12 aa      1.48041         1.52372        0.136572    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70354606     iterations=    11 aa     0.149233         2.17816       -0.969819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15106245     iterations=     8 aa     0.156677        -1.42066        0.584940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52539208     iterations=    16 aa      1.75675       -0.455179       -0.778770    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70354606     iterations=    15 aa    -0.843701         1.87220       -0.384810    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52785856     iterations=    13 aa     0.345318        0.950854        0.446561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14704746     iterations=    16 aa     0.670188        0.750618        -2.01047    
guidesymopt> BEST orientation guidesym value     -20.77190453     for aa      1.110155603        0.2649355868         1.779027495     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4161435     RMS=    0.6657208145E-02
guidesymcheck> mean and sd:         0.4536089414        0.3559877788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.6908070455        1.6908070455       -3.7898168763
guidesymcheck> mean and sd:         0.4781523347        0.4805370794 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        3.3822749320        5.0730819775       -3.7898168763
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76543 E=    -120.392074137244     steps=   74 RMS= 0.78562E-02 Markov E=    -120.416143505038     t=     4518.8
guidesymopt> initial guidesym value for identity orientation=    -20.64252029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80944592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43422110     iterations=     8 aa    -0.702951       -0.875409        -2.89252    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99194701     iterations=     7 aa     -1.00645       -0.513103         2.30346    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.99194701     iterations=    16 aa      2.04897         1.94383         1.31475    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88708229     iterations=    10 aa      2.06751         1.03368       -0.587569    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33660462     iterations=    10 aa     -1.56407        0.203649E-01    0.179656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84405896     iterations=     8 aa     -1.12477        0.168091        -1.55151    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63426528     iterations=    17 aa     -1.97018       -0.876598       -0.404298    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99194701     iterations=     9 aa      1.45231        -1.74712       -0.102126    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93365474     iterations=    12 aa     -1.43898         1.57005       -0.969895E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.93365474     iterations=    11 aa    -0.685219        -1.17850        -2.39684    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41323437     iterations=     8 aa     0.140048E-01    -2.29277         1.52077    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35859532     iterations=     8 aa      1.48711         2.14265       -0.872575E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15815773     iterations=    13 aa     0.444036        -1.77297         1.53247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84405896     iterations=    13 aa     -1.08180       -0.570539E-01    -1.19297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10917065     iterations=    11 aa     -1.84565        0.645758       -0.272705    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26429560     iterations=    13 aa      1.82772       -0.768942         1.02376    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84405896     iterations=    11 aa     0.890777        -3.03430        -1.59820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33927051     iterations=     8 aa      1.61884        -1.32399         1.48353    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99194701     iterations=    11 aa      2.39264        0.964501         1.10333    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24983234     iterations=    14 aa    -0.855647         1.30649         1.63193    
guidesymopt> BEST orientation guidesym value     -20.99194701     for aa      1.452307605        -1.747117566       -0.1021256663     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3920741     RMS=    0.7856248910E-02
guidesymcheck> mean and sd:         0.4487345575        0.4121798567 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      36        1.8399674061        1.8399674061       -3.4915230015
      31        1.8980473879        1.8980473879       -3.8055161696
guidesymcheck> suggest replacing atom       31 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76544 E=     -118.6416860170 steps=   73 RMS= 0.71035E-02                               t=     4518.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76545 E=     -119.6741661279 steps=   56 RMS= 0.70300E-02                               t=     4519.0
guidesymcheck> mean and sd:         0.4468958748        0.4325255721 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        2.9752273260        4.8732747139       -3.7675793483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76546 E=    -118.539874213089     steps=  131 RMS= 0.56359E-02 Markov E=    -120.392074137244     t=     4519.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76547 E=    -119.855547920962     steps=  142 RMS= 0.51233E-02 Markov E=    -120.392074137244     t=     4519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76548 E=    -120.392655327058     steps=   51 RMS= 0.68089E-02 Markov E=    -120.392074137244     t=     4519.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76549 E=    -120.374878828884     steps=   64 RMS= 0.66559E-02 Markov E=    -120.392655327058     t=     4519.2
guidesymopt> initial guidesym value for identity orientation=    -20.64042194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91325907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03786475     iterations=     9 aa    -0.903359        -1.14452        -2.62117    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96691201     iterations=    15 aa     -1.27942         2.24904         1.42280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36352460     iterations=    18 aa    -0.287868E-01    -2.03565        -2.15436    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77500309     iterations=    29 aa     0.743800        -2.39654         1.09281    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47922473     iterations=     7 aa     -1.27271         2.00972        -1.63529    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46773171     iterations=    13 aa     0.704497        -3.00401        0.416256    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29308074     iterations=     8 aa      1.05759        -1.27761        0.390962    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.09611647     iterations=    10 aa      1.14331        -1.96300       -0.299798    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45505449     iterations=     8 aa    -0.595980E-01   -0.545468        0.688313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91325907     iterations=    19 aa    -0.114112        0.810402E-01    -1.05531    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33881823     iterations=     8 aa    -0.877355       -0.717027         1.43834    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47922473     iterations=     7 aa     0.819756        -1.44762        -2.32506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23184525     iterations=    14 aa     -2.72403        0.512535       -0.512934    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03786475     iterations=     8 aa     0.213992         2.31599        -1.02081    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59954214     iterations=     8 aa    -0.926446         1.48981        -2.09346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96691201     iterations=    12 aa    -0.776897       -0.663349       -0.810588E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36680788     iterations=    18 aa    -0.841826        -1.25342        -1.31177    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77500309     iterations=    10 aa     0.349241        0.867780        0.766208    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45608079     iterations=    10 aa      2.26752       -0.672402         1.88475    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71258855     iterations=     8 aa    -0.737184E-01    -1.27814         1.09165    
guidesymopt> BEST orientation guidesym value     -21.09611647     for aa      1.143306114        -1.962995130       -0.2997978135     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3748788     RMS=    0.6655874887E-02
guidesymcheck> mean and sd:         0.4576812626        0.4414436094 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        1.9207341976        1.9207341976       -3.8119868349
      36        2.1251914855        2.1251914855       -3.4272370980
guidesymcheck> suggest replacing atom       36 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76550 E=     -120.3767195502 steps=   78 RMS= 0.77824E-02                               t=     4519.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76551 E=     -119.8451071245 steps=  179 RMS= 0.78442E-02                               t=     4519.4
guidesymcheck> mean and sd:         0.4377659771        0.4655116667 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        3.3309070153        5.2516412129       -2.8960923263
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76552 E=    -119.193953837031     steps=  125 RMS= 0.45010E-02 Markov E=    -120.374878828884     t=     4519.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76553 E=    -119.474538977672     steps=  101 RMS= 0.79115E-02 Markov E=    -120.374878828884     t=     4519.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76554 E=    -119.595572890268     steps=   99 RMS= 0.77353E-02 Markov E=    -120.374878828884     t=     4519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76555 E=    -119.923585523306     steps=   77 RMS= 0.77271E-02 Markov E=    -120.374878828884     t=     4519.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76556 E=    -120.216228733287     steps=  109 RMS= 0.68872E-02 Markov E=    -120.374878828884     t=     4519.7
guidesymopt> initial guidesym value for identity orientation=    -20.53669546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80837714    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80837714     iterations=    14 aa      2.99427       -0.440934       -0.664770E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50414294     iterations=    11 aa      1.36162        -2.38695         1.51836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15019244     iterations=     9 aa     0.199876         1.76429       -0.425737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68556172     iterations=    12 aa     0.331086        -1.02428       -0.821446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68556172     iterations=    10 aa    -0.421998        -1.19423        -1.97132    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06674025     iterations=    12 aa      1.51484        -1.51859         2.28259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02842576     iterations=     7 aa      1.93202        0.303048        0.433798    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47848555     iterations=    10 aa    -0.765522        -1.90872         1.16152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56738108     iterations=     7 aa    -0.353936        -2.16696        0.664634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10621622     iterations=    15 aa     -1.33317         1.98778        0.682415    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15491013     iterations=     8 aa     0.613098        -1.87904         2.52355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25241086     iterations=     9 aa     -2.50100        -1.38460        0.742428E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99934225     iterations=     8 aa      1.03508        0.732957E-01    0.427486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40821644     iterations=    12 aa      1.21182       -0.523051        -2.60470    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16910829     iterations=     9 aa     -2.68752        0.380305       -0.490285    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80837714     iterations=    22 aa    -0.239691E-01   -0.176013         3.08203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56738108     iterations=    11 aa    -0.562765        -2.09711        0.551514    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80837714     iterations=    11 aa    -0.158698E-01     3.14938        0.180295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26420719     iterations=    14 aa    -0.559690        -1.65056       -0.242294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.68556172     iterations=    13 aa     -2.24721        0.223501E-01    0.920983    
guidesymopt> BEST orientation guidesym value     -20.80837714     for aa    -0.1144089180        0.1262254934E-01   -0.3611659069E-02 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2162287     RMS=    0.6887151619E-02
guidesymcheck> mean and sd:         0.5012282249        0.5525337794 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        2.2187376666        2.2187376666       -3.6562290523
      45        2.4617571380        2.4617571380       -3.5218441606
guidesymcheck> suggest replacing atom       45 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76557 E=     -120.2090192402 steps=   82 RMS= 0.72372E-02                               t=     4519.7
guidesymcheck> suggest replacing atom       23 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76558 E=     -119.1367918981 steps=  113 RMS= 0.63465E-02                               t=     4519.8
guidesymcheck> mean and sd:         0.5163819877        0.5604351617 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76559 E=    -119.288034283518     steps=   94 RMS= 0.68206E-02 Markov E=    -120.216228733287     t=     4519.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76560 E=    -119.409701964104     steps=   96 RMS= 0.67123E-02 Markov E=    -120.216228733287     t=     4519.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76561 E=    -119.961664359841     steps=  211 RMS= 0.65204E-02 Markov E=    -120.216228733287     t=     4520.0
guidesymopt> initial guidesym value for identity orientation=    -20.80492211    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16892772    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51127055     iterations=    14 aa     -2.09987       -0.314821        -1.74975    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85298824     iterations=    13 aa     -1.76492       -0.860397        0.203511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87449112     iterations=    24 aa     0.617266        0.989940        -2.48133    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31804031     iterations=    20 aa     -1.29392         1.47022       -0.484491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39919468     iterations=    12 aa      1.52895        0.135096        0.350657    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89151672     iterations=    16 aa     0.466507       -0.910448       -0.582368    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92276943     iterations=     9 aa     -1.47419        -1.55147       -0.773051E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89151672     iterations=    16 aa    -0.491312        -1.16602        -2.13360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89151672     iterations=     9 aa    -0.500976        -1.16581        -2.14564    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60071429     iterations=     9 aa    -0.756081E-01    -1.08848         1.49060    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92276943     iterations=    16 aa      2.09727        -1.77555         1.50546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89151672     iterations=    14 aa      1.06217       -0.151615         1.15784    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60071429     iterations=    12 aa     0.761963        -1.17192         2.60150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77418180     iterations=    11 aa     -1.32300         1.86764        0.248615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51127055     iterations=    12 aa    -0.595756        -1.62060       -0.295740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79268828     iterations=    13 aa    -0.481850         1.30577         2.48627    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59625367     iterations=    14 aa    -0.776409E-01     1.94301        0.474387    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39919468     iterations=     6 aa     -1.02976        -1.63359         1.67557    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29852864     iterations=     9 aa      2.01191       -0.367568         1.25958    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18812940     iterations=     9 aa    -0.960083       -0.562669         1.18870    
guidesymopt> BEST orientation guidesym value     -21.16892772     for aa    -0.1041895069       -0.1272854204E-01   -0.1225499588E-02 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9616644     RMS=    0.6520414886E-02
guidesymcheck> mean and sd:         0.5112670239        0.6291551498 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      13        2.6022740964        2.6022740964       -3.7477539430
      45        2.7291416514        2.7291416514       -3.4605465864
guidesymcheck> suggest replacing atom       45 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76562 E=     -119.9734486200 steps=   92 RMS= 0.53162E-02                               t=     4520.1
guidesymcheck> suggest replacing atom       13 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76563 E=     -119.3824658114 steps=   97 RMS= 0.71827E-02                               t=     4520.2
guidesymcheck> mean and sd:         0.5274374268        0.6462498494 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        2.5424045249        4.2020931545       -3.7027503046
      13        2.7822534191        5.3845275155       -2.8034750354
guidesymcheck> suggest replacing atom       13 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76564 E=     -119.7296009569 steps=  124 RMS= 0.64792E-02                               t=     4520.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76565 E=     -119.2843734790 steps=  119 RMS= 0.73304E-02                               t=     4520.3
guidesymcheck> new minimum improves the energy from     -119.9616644     to     -119.9734486    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76566 E=    -118.611304956846     steps=  170 RMS= 0.69111E-02 Markov E=    -119.973448620032     t=     4520.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.54787526    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72722319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54778447     iterations=     8 aa      1.16550       -0.603452E-01    -1.73205    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12188920     iterations=     5 aa     0.249265        -2.31613        -1.53246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10349751     iterations=     8 aa     -1.68878       -0.153392        -2.63444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21759327     iterations=    11 aa     0.784989       -0.489056        -2.36494    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71413398     iterations=    11 aa     -1.02592        0.191498         1.16236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30425702     iterations=     8 aa     -1.95023        -1.20235       -0.959635    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72722319     iterations=    11 aa    -0.101861       -0.192676E-01    -1.44261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98938940     iterations=    12 aa     0.637182        0.720878         1.39337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12188920     iterations=     8 aa     0.307229         1.73147        -2.54121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23192362     iterations=    12 aa      1.27918        0.529296         1.40812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34760158     iterations=     8 aa      1.51126         1.35105       -0.327567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55924837     iterations=    21 aa     -1.05958        0.125235        -2.10632    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14763764     iterations=    10 aa     0.268631         1.93002        -1.54192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53889746     iterations=    17 aa     -2.20454         2.41499       -0.129627    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11763220     iterations=    10 aa     0.798191        0.556536        -2.15753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54778447     iterations=     7 aa     -1.45844        -1.55921       -0.104661    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54778447     iterations=    11 aa    -0.210811         1.11062         1.54006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71413398     iterations=    11 aa    -0.649540        -2.32011        -1.09670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36642923     iterations=    12 aa     0.283762        -1.83964        -1.94035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28144234     iterations=     7 aa     0.209741        -2.35103         1.68356    
guidesymopt> BEST orientation guidesym value     -20.72722319     for aa    -0.1018605132       -0.1926755865E-01    -1.442607871     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.9734486     RMS=    0.6911053749E-02
guidesymcheck> mean and sd:         0.5171971569        0.5533341671 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.2339358957        3.2339358957       -3.3347590350
guidesymcheck> mean and sd:         0.5568596494        0.5673524131 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        2.4607194273        5.6946553230       -3.3347590350
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76567 E=    -119.538022213263     steps=  110 RMS= 0.74793E-02 Markov E=    -119.973448620032     t=     4520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76568 E=    -118.405776142383     steps=   73 RMS= 0.73745E-02 Markov E=    -119.973448620032     t=     4520.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76569 E=    -118.636325613079     steps=   85 RMS= 0.78315E-02 Markov E=    -119.973448620032     t=     4520.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76570 E=    -119.018567006104     steps=  147 RMS= 0.65801E-02 Markov E=    -119.973448620032     t=     4520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76571 E=    -119.734433895909     steps=  105 RMS= 0.62185E-02 Markov E=    -119.973448620032     t=     4520.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76572 E=    -119.750394135366     steps=  111 RMS= 0.50469E-02 Markov E=    -119.973448620032     t=     4520.8
guidesymopt> initial guidesym value for identity orientation=    -20.35203653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69070405    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69070405     iterations=    13 aa     0.724690         1.01114        -2.56049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11321869     iterations=    19 aa    -0.148925         2.09952        -1.40281    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11726752     iterations=    12 aa     0.472410        -1.99757       -0.130539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12177346     iterations=     7 aa    -0.618735        -1.97602       -0.548531E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41866367     iterations=    10 aa     0.177762E-01    0.206938         1.02840    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63344181     iterations=    12 aa     -2.28282       -0.617140         1.07465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13243662     iterations=     8 aa     -1.24796       -0.265210        0.574735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19449468     iterations=    11 aa     0.704685       -0.978333         1.64714    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16423548     iterations=    11 aa      1.05964       -0.407032        -1.41704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29327062     iterations=     8 aa     -2.27478       -0.225438       -0.780097    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63344181     iterations=    13 aa    -0.854523E-01    -1.14762        -1.68511    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20416170     iterations=    12 aa    -0.335095         2.63948        -1.33456    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.69070405     iterations=     9 aa    -0.803281        -2.39954        -1.08557    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43847380     iterations=    14 aa      2.20439         2.20544       -0.131488    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04831877     iterations=    14 aa     -1.08119         1.52649        -2.30799    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.73693340     iterations=    15 aa     0.936904E-02     2.34025        0.757498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43847380     iterations=     9 aa     0.545677E-01   -0.677807E-01    0.263742    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22517020     iterations=    12 aa      1.59918        -1.24519        -1.22483    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05262994     iterations=     9 aa      1.33187       -0.368779       -0.878654    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23031667     iterations=    15 aa    -0.580794        -2.89649        0.468236    
guidesymopt> BEST orientation guidesym value     -20.73693340     for aa     0.9369041481E-02     2.340250014        0.7574976238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7503941     RMS=    0.5046884277E-02
guidesymcheck> mean and sd:         0.4961766607        0.4767494675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        3.3296864706        3.3296864706       -3.1246400841
guidesymcheck> mean and sd:         0.4755116435        0.3900302525 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.9312650106        5.2609514812       -3.1246400841
      62        1.9755497436        2.8552611909       -2.8614888298
guidesymcheck> suggest replacing atom       62 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76573 E=     -120.0929963443 steps=   57 RMS= 0.55389E-02                               t=     4520.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76574 E=     -119.2179446069 steps=   75 RMS= 0.61482E-02                               t=     4520.9
guidesymcheck> new minimum improves the energy from     -119.7503941     to     -120.0929963    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76575 E=    -118.531910604728     steps=   65 RMS= 0.74246E-02 Markov E=    -120.092996344283     t=     4521.0
guidesymopt> initial guidesym value for identity orientation=    -20.34707111    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40252518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92087001     iterations=    11 aa     0.133059        0.745310       -0.986603E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10289291     iterations=    11 aa     0.234959        -2.35822        -1.65442    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.41064005     iterations=    22 aa     0.453776E-02    0.185550         1.21777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24818230     iterations=    11 aa     0.545247        -1.69591        -2.92266    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84816817     iterations=    13 aa    -0.273406       -0.892332        0.922808    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22557490     iterations=     7 aa      1.10028        -2.01758        -1.65574    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41064005     iterations=    14 aa    -0.198777        0.170003         2.98558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56524016     iterations=    10 aa    -0.976094       -0.911823         2.76077    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26168829     iterations=     9 aa      1.37465        0.659176E-01    0.904020    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26168829     iterations=    13 aa     -1.88599       -0.528197         1.04667    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41064005     iterations=    12 aa     0.218369       -0.721605E-01    -2.50190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59413497     iterations=    14 aa     -1.58421        -2.60844         1.42539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59413497     iterations=    16 aa    -0.276051E-01   -0.995281        -1.46222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59413497     iterations=    22 aa      1.05429        0.394738         2.14024    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56524016     iterations=    17 aa     0.556318         1.04246        -2.34384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38673471     iterations=    14 aa    -0.280302         1.15701       -0.676537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38673471     iterations=    12 aa     0.929880        -1.74959       -0.172378    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84816817     iterations=    11 aa    -0.360978       -0.845573        0.726049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40252518     iterations=    16 aa     0.831341E-01    0.373325E-01     2.18571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13237305     iterations=    10 aa     -1.34604         1.10138        -1.89885    
guidesymopt> BEST orientation guidesym value     -20.84816817     for aa    -0.3609784726       -0.8455727493        0.7260488588     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0929963     RMS=    0.7424571694E-02
guidesymcheck> mean and sd:         0.4319786469        0.2748088188 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4520314268        1.4520314268       -3.4397320447
guidesymcheck> mean and sd:         0.4767612963        0.3448102029 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6634042227        3.1154356495       -3.4397320447
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76576 E=    -118.350018584201     steps=   80 RMS= 0.79985E-02 Markov E=    -120.092996344283     t=     4521.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76577 E=    -120.094630522420     steps=  104 RMS= 0.68777E-02 Markov E=    -120.092996344283     t=     4521.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76578 E=    -119.096753529352     steps=  101 RMS= 0.77078E-02 Markov E=    -120.094630522420     t=     4521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76579 E=    -118.577126791355     steps=  130 RMS= 0.78533E-02 Markov E=    -120.094630522420     t=     4521.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76580 E=    -119.993591781681     steps=   83 RMS= 0.49021E-02 Markov E=    -120.094630522420     t=     4521.3
guidesymopt> initial guidesym value for identity orientation=    -20.26917101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11995232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60789695     iterations=    11 aa     -2.30828       -0.857198         1.18092    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25329147     iterations=     9 aa     -1.34643         1.64342       -0.536615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38752673     iterations=    15 aa    -0.621545        -3.01358       -0.186858    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60789695     iterations=    11 aa     0.721710       -0.660714        0.459544E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38752673     iterations=    18 aa    -0.137222        0.266871E-01    0.926160    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02037287     iterations=     7 aa      1.78247        -1.96177        0.845554    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52597452     iterations=     8 aa    -0.523169        0.778474       -0.436155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07285510     iterations=     9 aa     0.815697         1.35644       -0.790372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60789695     iterations=    10 aa     -2.23243        -1.23939         1.29951    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30905954     iterations=     6 aa     0.186266         3.18928       -0.326061    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11995232     iterations=    11 aa    -0.478584       -0.831622        0.500187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13819273     iterations=     6 aa     -1.99165        0.867213         2.16114    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11995232     iterations=     9 aa      2.13006        0.697136       -0.512213    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51124892     iterations=    10 aa    -0.517644        0.632144       -0.276243    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35246623     iterations=    15 aa    -0.904159        0.577851       -0.253129    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11892771     iterations=    10 aa    -0.102915        -1.67591         1.13659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38752673     iterations=     6 aa      2.35939         2.02188        0.205353    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57710172     iterations=    17 aa     0.799802        0.467921       -0.463011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38752673     iterations=    30 aa     -3.00979        -1.11047       -0.183365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60789695     iterations=    15 aa     -1.62245         1.43144        0.499442E-01
guidesymopt> BEST orientation guidesym value     -21.11995232     for aa      2.130064255        0.6971357989       -0.5122133038     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9935918     RMS=    0.4902100438E-02
guidesymcheck> mean and sd:         0.3953404176        0.3278699800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5674853003        1.5674853003       -3.9713833298
guidesymcheck> mean and sd:         0.4215841297        0.3726064403 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7330801998        1.7993380166       -3.6129266260
      41        1.8516850827        2.3171474070       -3.0851879571
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76581 E=     -119.7183574190 steps=   99 RMS= 0.72442E-02                               t=     4521.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76582 E=     -119.1944051190 steps=  130 RMS= 0.63197E-02                               t=     4521.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76583 E=    -119.309250507627     steps=   83 RMS= 0.64678E-02 Markov E=    -119.993591781681     t=     4521.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76584 E=    -119.553282142722     steps=  122 RMS= 0.79619E-02 Markov E=    -119.993591781681     t=     4521.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76585 E=    -119.715532681461     steps=  162 RMS= 0.63807E-02 Markov E=    -119.993591781681     t=     4521.6
guidesymopt> initial guidesym value for identity orientation=    -20.05261453    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16144390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79571911     iterations=     9 aa     -1.02639        -1.39851       -0.944511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.91607138     iterations=    10 aa     -2.42100       -0.434434       -0.444702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69909302     iterations=    14 aa    -0.193841       -0.665866        -2.23558    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02424074     iterations=    22 aa     0.417553         1.08233         1.09114    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81847912     iterations=    12 aa     -1.57121       -0.537748E-01   -0.283758    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45663221     iterations=    12 aa    -0.965280       -0.227289        -1.02814    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09895559     iterations=    10 aa     0.138876E-01   -0.715172E-01     2.30006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93019904     iterations=    12 aa     -2.22196         1.21035        -1.62341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90988170     iterations=    16 aa     -2.03444        -2.02359        0.150735    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.45663221     iterations=    15 aa    -0.306253       -0.927250        0.853668    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93019904     iterations=    12 aa    -0.265725        -2.03307        0.628269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.70562938     iterations=     8 aa      1.24509        0.707350         1.32187    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.45663221     iterations=    12 aa    -0.934325E-01     2.35084        0.879464    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55391928     iterations=     7 aa     -1.35634        -1.72838        -2.21398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70919268     iterations=    11 aa     0.667269        0.884431       -0.807108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55391928     iterations=     9 aa     -1.58460        -1.29800         1.99058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09895559     iterations=     7 aa    -0.634001E-01    0.294321E-01    -2.09291    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77852450     iterations=     8 aa      1.71550        0.869504       -0.353525    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70919268     iterations=     7 aa     0.208115         1.05373        0.486850E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91732422     iterations=    22 aa      1.19162        0.795450        -2.68504    
guidesymopt> BEST orientation guidesym value     -20.45663221     for aa    -0.9343247500E-01     2.350840645        0.8794636222     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7155327     RMS=    0.6380650709E-02
guidesymcheck> mean and sd:         0.4710971285        0.3828400839 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.9007687974        1.9007687974       -3.4611879499
guidesymcheck> mean and sd:         0.4447337813        0.3297010541 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76586 E=    -119.794174425000     steps=  184 RMS= 0.55811E-02 Markov E=    -119.715532681461     t=     4521.8
guidesymopt> initial guidesym value for identity orientation=    -20.24342668    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31171364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33049834     iterations=    15 aa     0.865222        -2.47391         1.96050    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14087746     iterations=    13 aa     -1.64424        0.931220        0.433164    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48775593     iterations=    16 aa     0.335770E-01     1.07323       -0.976607    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11684388     iterations=    12 aa    -0.187892         1.81601        -1.06614    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78520107     iterations=    12 aa      1.48804         1.62711        0.538518E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36028507     iterations=    14 aa    -0.956437        -1.62165         1.26557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56201380     iterations=     8 aa     -2.12966         1.06314        -1.50321    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04904155     iterations=    11 aa     0.499313        0.126566        0.873399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07299842     iterations=    18 aa     0.261784        -2.74615       -0.440429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07299842     iterations=    14 aa      2.67319         1.05167        0.618189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56201380     iterations=    10 aa     0.889453        -2.12756         1.39603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33049834     iterations=    16 aa      1.16988        0.566445        0.383453    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33049834     iterations=    10 aa     -1.63532       -0.905216        0.386706    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02551327     iterations=     6 aa    -0.518473         1.35377        -1.35989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44009968     iterations=    13 aa    -0.815197         2.03653       -0.680559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48775593     iterations=    13 aa     -2.59260        -1.12105        -1.58413    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02655180     iterations=     8 aa     0.576619        0.669685        -2.59902    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26177504     iterations=     8 aa     0.379769       -0.320327E-02   -0.373350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43310957     iterations=    11 aa      2.71040       -0.534936       -0.883003    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07071339     iterations=     8 aa     -2.02812         1.10243       -0.439290    
guidesymopt> BEST orientation guidesym value     -20.78520107     for aa      1.488035092         1.627109876        0.5385182524E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7941744     RMS=    0.5581104055E-02
guidesymcheck> mean and sd:         0.4312504805        0.3335287771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        2.2311228916        2.2311228916       -3.4465133687
guidesymcheck> mean and sd:         0.4568994781        0.3427207785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7070876929        2.0379411525       -3.6704366639
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76587 E=    -119.700757488747     steps=  116 RMS= 0.67656E-02 Markov E=    -119.794174425000     t=     4521.9
guidesymopt> initial guidesym value for identity orientation=    -20.37015714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73199635    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33243135     iterations=    12 aa      1.64854       -0.573587       -0.755573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24225083     iterations=     8 aa     0.735993        -1.24613       -0.504718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45855253     iterations=    14 aa    -0.641237E-01    0.775526E-01     2.70567    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18131942     iterations=    11 aa      2.28334        0.252432       -0.905970E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47055901     iterations=     9 aa     0.226140E-01     2.21423       -0.696289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54357233     iterations=    11 aa      1.11363        0.412857         1.75238    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09202208     iterations=    15 aa     -1.27009       -0.282503        0.790776    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39972006     iterations=    10 aa     0.727446         2.39696        0.209740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50242180     iterations=     9 aa      1.83033        -1.07536        0.259984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38653094     iterations=    12 aa     0.964027         1.09043        -2.07915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43612397     iterations=    13 aa     0.294901       -0.614402       -0.311575    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50242180     iterations=     8 aa      2.22112       -0.121472        0.805607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13739330     iterations=     9 aa     0.256706        -1.01857         2.74668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39972006     iterations=     9 aa     -2.84643         1.16643         1.02210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54357233     iterations=    16 aa     -2.23147       -0.285200        0.856061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43218312     iterations=     8 aa    -0.275521        -2.22706       -0.705298    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73919764     iterations=    12 aa     0.353565         1.00323        0.898165    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73919764     iterations=    15 aa     0.982023E-01     1.11287         1.34811    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39972006     iterations=     8 aa      2.67621        -1.06791       -0.955949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20098456     iterations=    12 aa      2.77761        -1.15291        0.937012    
guidesymopt> BEST orientation guidesym value     -20.73919764     for aa     0.3535653727         1.003230810        0.8981654469     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7007575     RMS=    0.6765556867E-02
guidesymcheck> mean and sd:         0.4760026736        0.3226172598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.6021216326        1.6021216326       -3.4411617385
guidesymcheck> mean and sd:         0.4884982347        0.3288760406 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.5608376674        1.7496976085       -3.7032915321
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76588 E=    -119.744460930353     steps=   87 RMS= 0.70576E-02 Markov E=    -119.700757488747     t=     4522.0
guidesymopt> initial guidesym value for identity orientation=    -20.32160827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46309120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39698470     iterations=    10 aa     0.117586        0.350450         1.39121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35204786     iterations=     9 aa     0.793808         2.12442         1.19872    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96052723     iterations=    15 aa      1.19970       -0.282149        -1.78569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59491841     iterations=     9 aa     -1.21340       -0.767954        -1.25493    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57154200     iterations=    13 aa     -1.47699       -0.435914         2.32262    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.96052723     iterations=     6 aa    -0.330180        -2.16263        0.769071    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30853453     iterations=     8 aa    -0.739215       -0.460373        0.759349    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21280350     iterations=    10 aa    -0.764411E-01   -0.760466         2.15168    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48126203     iterations=    14 aa     0.538761         1.35118         1.70071    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59491841     iterations=    17 aa     -1.90578        0.736927        -2.61056    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96052723     iterations=    19 aa    -0.674392         1.21158         2.30622    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96052723     iterations=    12 aa     0.594720        0.876588        0.372046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55339993     iterations=     9 aa     0.519300       -0.952085       -0.709150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30853453     iterations=     8 aa      1.02919         2.29597        0.954469    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96052723     iterations=     9 aa     0.611586E-01    -2.25048        0.963841    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.96052723     iterations=     8 aa    -0.356238         1.21787         1.93300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36497129     iterations=     9 aa      1.65634        -2.10552       -0.999941E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.77883072     iterations=     8 aa    -0.709248         2.32257         1.06875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30699000     iterations=    11 aa     0.974855         1.97343        -1.61960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37112607     iterations=    17 aa    -0.380643        -1.63491         1.22516    
guidesymopt> BEST orientation guidesym value     -20.96052723     for aa    -0.3562381525         1.217870605         1.932995572     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7444609     RMS=    0.7057609195E-02
guidesymcheck> mean and sd:         0.4183422138        0.2655522046 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3967483647        1.3967483647       -3.7886358485
guidesymcheck> mean and sd:         0.4353492609        0.2931673506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6096263968        1.7761835831       -3.7879202400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76589 E=    -119.704499606141     steps=  112 RMS= 0.61796E-02 Markov E=    -119.744460930353     t=     4522.1
guidesymopt> initial guidesym value for identity orientation=    -20.02089645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49361584    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45493144     iterations=    11 aa     -2.10451       -0.569802       -0.598790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08123012     iterations=    14 aa    -0.456309        -1.57917       -0.543716    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21854751     iterations=    13 aa      2.61613        -1.42288         1.26141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44372490     iterations=    16 aa     0.959606        -2.05466       -0.228947    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.49361584     iterations=     8 aa      2.07277        0.574568       -0.452683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44372490     iterations=    13 aa    -0.830086        0.389716        0.894647    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01953068     iterations=     8 aa     0.389380         1.59245        -2.18261    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58716023     iterations=    13 aa     0.968636E-01    -1.10739        -1.42481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99223740     iterations=    12 aa     -1.62261        0.597764         2.17667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45493144     iterations=    20 aa     0.212358         1.05892         1.08225    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44372490     iterations=    23 aa    -0.400710        -2.37519       -0.832770    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20589980     iterations=     9 aa      1.47747        -1.50171        -1.95454    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20589980     iterations=     6 aa      1.35771        0.895572        0.218475E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45493144     iterations=    19 aa     -2.07041         1.63547        -1.46712    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24546755     iterations=     9 aa      2.11421        0.326887        -1.07858    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45493144     iterations=    10 aa      1.05676        0.208348        -1.05614    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29978814     iterations=    11 aa      1.18990         3.00547        0.732605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22301106     iterations=    12 aa     -2.02107        0.886879         1.25561    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21854751     iterations=    17 aa     0.475841        -2.43189        0.765249    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31513387     iterations=     9 aa      1.31834       -0.909244         1.91514    
guidesymopt> BEST orientation guidesym value     -20.58716023     for aa     0.9686357350E-01    -1.107393996        -1.424811035     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7044996     RMS=    0.6179574135E-02
guidesymcheck> mean and sd:         0.4995541144        0.3705089618 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8628026442        1.8628026442       -3.3204820235
guidesymcheck> mean and sd:         0.5213248004        0.4117450703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76590 E=    -119.696725967294     steps=   77 RMS= 0.59423E-02 Markov E=    -119.704499606141     t=     4522.2
guidesymopt> initial guidesym value for identity orientation=    -19.90869784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.91453568    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.47461541     iterations=    13 aa     0.448413         1.39676        0.123829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.39714436     iterations=    13 aa     -1.21712       -0.842174        0.879518E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67453107     iterations=    13 aa     0.676998        0.521134       -0.469456    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67453107     iterations=     8 aa     -2.02489        -1.15030       -0.397905    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.51489442     iterations=    10 aa     -1.72122        0.322720        0.944113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77015537     iterations=    10 aa      1.98006        -1.67199        -1.40968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.47461541     iterations=     7 aa     -1.87506        0.856281         2.28803    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.63386811     iterations=    10 aa    -0.671030         2.17014       -0.647760    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80917930     iterations=    12 aa      1.52808       -0.720305         2.15543    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.52943824     iterations=     9 aa     -1.73864        -1.25128         1.76352    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75285217     iterations=    24 aa     -1.49246         1.51673        0.167987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75285217     iterations=    17 aa     -1.23573         1.72672       -0.169337E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.37336998     iterations=     7 aa     0.357456        0.780430         2.00528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75285217     iterations=    13 aa    -0.225082        -1.11393        -1.50885    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.53690665     iterations=     5 aa     0.683318         1.27175       -0.516464    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.55446521     iterations=    18 aa     0.315620         1.19614       -0.654912    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.21616755     iterations=    13 aa      1.94923         1.39810        0.622580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80917930     iterations=     8 aa     0.893208         1.63838       -0.435340    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.08870161     iterations=    10 aa      2.41835       -0.123676        0.944634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75285217     iterations=     7 aa      1.19824        0.106187         1.84040    
guidesymopt> BEST orientation guidesym value     -20.08870161     for aa      2.418349893       -0.1236757251        0.9446342865     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6967260     RMS=    0.5942268251E-02
guidesymcheck> mean and sd:         0.5279807603        0.4140150347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.8369622744        1.8369622744       -3.4598244390
guidesymcheck> mean and sd:         0.5304662364        0.4058567607 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76591 E=    -119.435466498533     steps=   88 RMS= 0.73681E-02 Markov E=    -119.696725967294     t=     4522.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76592 E=    -119.889123960073     steps=  185 RMS= 0.62240E-02 Markov E=    -119.696725967294     t=     4522.3
guidesymopt> initial guidesym value for identity orientation=    -20.26816343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33689386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39583509     iterations=    13 aa     0.883997       -0.559795        -2.54140    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27200594     iterations=    13 aa      1.40726       -0.872672         1.79618    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11053694     iterations=    11 aa     -1.07546         1.41855        -1.20808    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81459136     iterations=    14 aa    -0.828760        0.642945        0.317005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27200594     iterations=    32 aa     -2.01718        0.259845        -2.46073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59221303     iterations=    13 aa     0.966296        -2.22451         1.16467    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48965588     iterations=    12 aa     0.732507E-01    -2.17403         1.10247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61076470     iterations=    14 aa      2.17817        0.732286       -0.508568    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81459136     iterations=    16 aa     0.710094         1.16164        -2.27087    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81459136     iterations=    18 aa    -0.616746        0.844561       -0.191483    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19877071     iterations=     6 aa      1.07750        -1.34950        -1.78960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33689386     iterations=    10 aa     -3.09374        0.157390        0.134648    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25998598     iterations=    21 aa     0.967944         1.82642        0.725294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48965588     iterations=    11 aa     -2.13581        0.248248        -1.03624    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43930299     iterations=     7 aa      1.22537         2.24282        -1.37544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61076470     iterations=    13 aa      2.25141        0.550817       -0.594317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43930299     iterations=    14 aa     0.611904       -0.814408       -0.324860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33689386     iterations=     9 aa    -0.724702E-01   -0.914284E-01    -2.11782    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09881088     iterations=     9 aa    -0.522873         2.23780       -0.246837    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11053694     iterations=     5 aa     -1.50749       -0.820742        0.933299    
guidesymopt> BEST orientation guidesym value     -20.81459136     for aa    -0.8287595134        0.6429453086        0.3170045370     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8891240     RMS=    0.6223969862E-02
guidesymcheck> mean and sd:         0.4824962594        0.3793219791 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4498105958        0.3579207070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.7414758849        2.1466243863       -3.1564263644
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76593 E=    -119.132631017425     steps=  128 RMS= 0.71142E-02 Markov E=    -119.889123960073     t=     4522.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76594 E=    -119.320168326439     steps=   97 RMS= 0.71089E-02 Markov E=    -119.889123960073     t=     4522.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76595 E=    -119.793955618536     steps=  141 RMS= 0.59028E-02 Markov E=    -119.889123960073     t=     4522.6
guidesymopt> initial guidesym value for identity orientation=    -19.97248391    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76374639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32216512     iterations=    17 aa     0.581123         2.26025        -1.02505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27418999     iterations=    11 aa    -0.645970       -0.928986        0.841800    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26603833     iterations=    13 aa     -1.39571         1.80990        0.186173    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07784804     iterations=     7 aa      2.93563        0.487112        0.203934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96754556     iterations=    10 aa     -1.64372        -2.09161        0.387147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.88993634     iterations=    10 aa     -1.12263        0.921094       -0.935413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93239438     iterations=    11 aa     0.207565        -2.12702         1.95280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13413854     iterations=     9 aa     0.256138       -0.916376E-01     1.02600    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05155886     iterations=     8 aa      1.24198        -1.37336        -1.44684    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01361497     iterations=     7 aa     -1.74359        -1.15238         1.58336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32687547     iterations=    12 aa    -0.704667        0.574281        0.809563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32216512     iterations=    13 aa     0.530356         2.26292        -1.00402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24304033     iterations=     9 aa      1.52360         1.87297        -1.49255    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76374639     iterations=    17 aa     -1.18888       -0.844222         2.47193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31927512     iterations=    19 aa    -0.967209        -1.28133       -0.669066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63931949     iterations=    18 aa     0.133349         1.11491         1.14054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08252986     iterations=    21 aa     -1.85065       -0.530584        0.681637E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50748436     iterations=     8 aa     -1.76862         2.14850         1.26158    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.76374639     iterations=    11 aa      1.65613        -1.27652        0.169141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26476648     iterations=    14 aa     0.653376         2.42219       -0.670053    
guidesymopt> BEST orientation guidesym value     -20.76374639     for aa      2.158136781         1.339840219         1.444474697     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.7939556     RMS=    0.5902848791E-02
guidesymcheck> mean and sd:         0.4882932221        0.4056828716 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.7993955678        1.7993955678       -3.0999928243
      17        2.2591554609        2.2591554609       -3.2169932350
guidesymcheck> suggest replacing atom       17 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76596 E=     -119.4993092890 steps=   71 RMS= 0.71526E-02                               t=     4522.6
guidesymcheck> suggest replacing atom        6 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76597 E=     -119.0947324978 steps=  105 RMS= 0.79206E-02                               t=     4522.7
guidesymcheck> mean and sd:         0.4586528757        0.3273485821 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.5035957445        2.9507838559       -3.8566521843
      31        1.5705651059        2.0709444956       -3.4055329047
guidesymcheck> suggest replacing atom       31 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76598 E=     -118.9302982820 steps=   84 RMS= 0.79015E-02                               t=     4522.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76599 E=     -119.0608310770 steps=  127 RMS= 0.75846E-02                               t=     4522.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76600 E=    -119.634365307262     steps=  117 RMS= 0.56364E-02 Markov E=    -119.793955618536     t=     4522.9
guidesymopt> initial guidesym value for identity orientation=    -20.18754344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02006771    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47004878     iterations=     8 aa      1.54398        0.336494        0.481912    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62808608     iterations=    13 aa      2.13229        -1.00619       -0.187374E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29940869     iterations=     9 aa      2.87258        0.499235       -0.369905    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29940869     iterations=    23 aa      1.58423        -2.87378       -0.453464    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02006771     iterations=    13 aa     -2.24568       -0.160372        0.960053    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43851054     iterations=    11 aa     -1.20919        -2.83070        0.199870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82709877     iterations=    10 aa     -2.28438        0.546878        -1.17981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29940869     iterations=     6 aa      2.72215        -1.47801       -0.505092    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82709877     iterations=    12 aa     -2.28282        0.397025        -1.11886    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16491487     iterations=    11 aa    -0.774332        0.725593        0.150355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69923823     iterations=    10 aa     -1.97644       -0.890869        0.313150E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55939537     iterations=     9 aa     0.434183        -1.70144        0.429499    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.02006771     iterations=    10 aa     -1.13045        -1.13477        -2.76041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90509430     iterations=    22 aa      2.11234        0.799869       -0.346977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90509430     iterations=     9 aa     0.614653        -1.09410         2.54087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.02006771     iterations=    11 aa     -2.22987       -0.368586E-01    0.901585    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.16491487     iterations=    13 aa     -1.24615       -0.470063         2.11584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23002494     iterations=     8 aa    -0.194273       -0.509485        0.837365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60157899     iterations=     5 aa     0.173741        0.930835       -0.906550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71471248     iterations=     9 aa      2.32803       -0.911250        0.494229    
guidesymopt> BEST orientation guidesym value     -21.16491487     for aa    -0.7743320188        0.7255933886        0.1503548326     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6343653     RMS=    0.5636361147E-02
guidesymcheck> mean and sd:         0.4499749206        0.4512240847 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.9308189846        1.9308189846       -3.2269682906
      23        2.4218150494        2.4218150494       -2.8352964605
guidesymcheck> suggest replacing atom       23 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76601 E=     -119.2111858901 steps=   79 RMS= 0.61158E-02                               t=     4523.0
guidesymcheck> suggest replacing atom       17 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76602 E=     -119.9094438363 steps=  166 RMS= 0.76385E-02                               t=     4523.1
guidesymcheck> mean and sd:         0.4343414832        0.3721872556 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -119.6343653     to     -119.9094438    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76603 E=    -120.505229674576     steps=  105 RMS= 0.63598E-02 Markov E=    -119.909443836257     t=     4523.1
guidesymopt> initial guidesym value for identity orientation=    -20.53529424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99938520    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57376921     iterations=    18 aa      1.55856        -2.27821        0.702987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57376921     iterations=     8 aa     0.613088        0.201896        -1.59170    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80537471     iterations=     9 aa     -1.87974        0.824349         1.90419    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31472042     iterations=    11 aa      2.83845        0.520341        -1.15059    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99938520     iterations=    12 aa    -0.310981         1.17563         1.70625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96022604     iterations=     9 aa     -2.31735        -1.33198         1.26951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55284183     iterations=    13 aa      1.02672         1.40605         1.56100    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96022604     iterations=    27 aa     0.847174       -0.381769        0.772417    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99938520     iterations=    11 aa     -2.31048        0.798062        -1.32887    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59302707     iterations=     9 aa     0.295304       -0.106787         2.07441    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26132821     iterations=    10 aa     0.601319        -2.05386       -0.502036    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69168363     iterations=     5 aa     0.152899        -3.18407        0.222677    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99938520     iterations=     9 aa     -1.41221        -1.53869       -0.566146E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31472042     iterations=     8 aa    -0.147314         2.37857       -0.687435E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76501456     iterations=    15 aa     -1.74171        0.477119       -0.664827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40478894     iterations=    13 aa      1.23898         1.67842        -2.14341    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76501456     iterations=    16 aa     0.602492        -1.78553        -2.25368    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.26132821     iterations=     7 aa    -0.955806        0.477867        0.727286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96022604     iterations=    10 aa    -0.853329       -0.965798        -2.63610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96022604     iterations=    12 aa     0.557605       -0.712633       -0.126423    
guidesymopt> BEST orientation guidesym value     -21.26132821     for aa     0.6013188856        -2.053858257       -0.5020360793     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5052297     RMS=    0.6359827936E-02
guidesymcheck> mean and sd:         0.4369036203        0.3640120398 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5423010683        1.5423010683       -3.8769469852
guidesymcheck> mean and sd:         0.4494373120        0.4188339121 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8982646262        3.4405656945       -3.8769469852
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76604 E=    -120.232476450243     steps=   93 RMS= 0.69289E-02 Markov E=    -120.505229674576     t=     4523.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76605 E=    -120.575772759358     steps=   98 RMS= 0.65769E-02 Markov E=    -120.505229674576     t=     4523.3
guidesymopt> initial guidesym value for identity orientation=    -20.21941627    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11860704    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32421605     iterations=    13 aa      1.37067        0.175688       -0.999167E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36395171     iterations=    10 aa      2.91719        -1.60271        0.483356E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28610661     iterations=    11 aa      1.13093         1.34123         1.34274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36845145     iterations=     9 aa    -0.680106E-01     2.90116       -0.760932E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32454350     iterations=    13 aa     0.297677        -2.02691        -1.17606    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28610661     iterations=    11 aa     0.277861        -2.07886        -2.06296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42797658     iterations=     7 aa     0.250572        -1.33381         1.93752    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35476461     iterations=    15 aa      1.04280       -0.752111        -2.42249    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62343569     iterations=     8 aa      1.24946         1.65008        0.406335E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.11860704     iterations=    28 aa     0.641420        -2.05410       -0.522186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14287819     iterations=     8 aa     -2.33774        -1.18521       -0.515439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71964529     iterations=    11 aa      2.55897         1.49620        -1.68147    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71964529     iterations=    13 aa     0.213365         2.25637        -1.03396    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11860704     iterations=    14 aa    -0.630483        0.821578       -0.161560    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71964529     iterations=    18 aa     -1.19627         1.70956       -0.224016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58188375     iterations=    24 aa     -1.42769         2.33760         1.29386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71964529     iterations=    14 aa     -1.01854        -1.16103        -2.62343    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36845145     iterations=    21 aa      1.40614         2.59404       -0.243018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33918707     iterations=    10 aa      2.45134        -1.07284        -2.12276    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.11860704     iterations=    15 aa    -0.415870        0.967101       -0.612461    
guidesymopt> BEST orientation guidesym value     -21.11860704     for aa     0.4616413206         1.174854477        -1.995332511     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5757728     RMS=    0.6576865600E-02
guidesymcheck> mean and sd:         0.4089313412        0.4025615005 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.4980336110        2.4980336110       -3.8755489121
guidesymcheck> mean and sd:         0.4098133313        0.3603318866 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8560340498        4.3540676607       -3.8755489121
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76606 E=    -119.209155717935     steps=  110 RMS= 0.71942E-02 Markov E=    -120.575772759358     t=     4523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76607 E=    -119.290162265989     steps=   92 RMS= 0.66305E-02 Markov E=    -120.575772759358     t=     4523.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76608 E=    -120.575378550424     steps=   63 RMS= 0.73184E-02 Markov E=    -120.575772759358     t=     4523.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76609 E=    -120.396449211605     steps=  122 RMS= 0.70434E-02 Markov E=    -120.575378550424     t=     4523.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76610 E=    -119.708672920264     steps=   67 RMS= 0.45871E-02 Markov E=    -120.575378550424     t=     4523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76611 E=    -119.916635274433     steps=  108 RMS= 0.74363E-02 Markov E=    -120.575378550424     t=     4523.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76612 E=    -120.447518962830     steps=  107 RMS= 0.62289E-02 Markov E=    -120.575378550424     t=     4523.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76613 E=    -118.513443402307     steps=   95 RMS= 0.77573E-02 Markov E=    -120.575378550424     t=     4523.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76614 E=    -120.574912824135     steps=   90 RMS= 0.71963E-02 Markov E=    -120.575378550424     t=     4523.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76615 E=    -120.263340694933     steps=   71 RMS= 0.78159E-02 Markov E=    -120.574912824135     t=     4523.8
guidesymopt> initial guidesym value for identity orientation=    -20.16419609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20246512    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75062601     iterations=     8 aa     0.490108         2.24855        0.696577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01816284     iterations=     8 aa    -0.423473        0.586540        -1.08344    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49626729     iterations=    10 aa    -0.955635        -2.04906        0.479377    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53267277     iterations=     9 aa     -2.22882        0.451702       -0.775287    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11853745     iterations=     9 aa     -1.51466       -0.840582        0.498188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51857160     iterations=    16 aa      1.48999        0.975712        -1.40030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51857160     iterations=     7 aa      1.45702         1.00530        -1.36585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38515457     iterations=     8 aa     -1.18608         1.21974        -1.07509    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53267277     iterations=     9 aa    -0.399386        -2.32042        0.986592    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.76711188     iterations=     9 aa    -0.948904        0.422219        0.780377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53267277     iterations=    12 aa     0.721129        0.676813        0.475568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93514023     iterations=     9 aa    -0.247557        -3.05014       -0.427677    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82136003     iterations=    10 aa    -0.672662         1.97953       -0.418225    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82136003     iterations=    10 aa      1.24571        0.827508E-01     1.72060    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93514023     iterations=    10 aa    -0.196003        0.226516        -1.17554    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42572656     iterations=    13 aa     -2.52764       -0.441505E-01    0.674543    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76711188     iterations=     9 aa    -0.522104        0.870062       -0.335428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01816284     iterations=     9 aa    -0.661274        0.189552        0.194438    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37211676     iterations=     7 aa     -1.28665         1.29326       -0.536897    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82136003     iterations=    32 aa    -0.203075        -1.18526        -1.49561    
guidesymopt> BEST orientation guidesym value     -20.82136003     for aa      1.245711633        0.8275083037E-01     1.720599263     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2633407     RMS=    0.7815868871E-02
guidesymcheck> mean and sd:         0.4368666797        0.3062197923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4237698241        1.4237698241       -3.2396145679
guidesymcheck> mean and sd:         0.4609994391        0.3845531102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        2.2174735658        3.0368895762       -3.1960485382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76616 E=    -119.445596653935     steps=  113 RMS= 0.64356E-02 Markov E=    -120.263340694933     t=     4523.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76617 E=    -120.044671050155     steps=   68 RMS= 0.70860E-02 Markov E=    -120.263340694933     t=     4524.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76618 E=    -120.698799616927     steps=  116 RMS= 0.52670E-02 Markov E=    -120.263340694933     t=     4524.0
guidesymopt> initial guidesym value for identity orientation=    -20.36596663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45685255    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89093840     iterations=    11 aa      2.35154        0.522212         1.14575    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42013834     iterations=     9 aa      1.56773       -0.453879E-01    0.748680E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87900725     iterations=    24 aa      2.76531         1.25470        -1.67359    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61383171     iterations=    10 aa    -0.875290E-01     1.08837         1.64975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87900725     iterations=    16 aa     -2.28838       -0.572623         1.19935    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89093840     iterations=     8 aa      2.33349        0.183012         1.01484    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.84548372     iterations=    14 aa      2.23247        -1.37250        -1.23570    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89093840     iterations=    30 aa     -2.92881        -1.07527        -1.58180    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32769334     iterations=    11 aa     -2.09936       -0.257884        -1.74441    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89093840     iterations=    15 aa     -1.11395        0.110331E-01     1.50625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32769334     iterations=     8 aa     -1.45933        0.957461         1.86162    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84548372     iterations=    18 aa     -1.02933        0.571381        -2.27402    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30036444     iterations=    15 aa    -0.285795E-01   -0.401742        -1.96275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46875926     iterations=    16 aa      1.05275       -0.320934        -1.47630    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84548372     iterations=    16 aa    -0.426826       -0.826950        0.659149    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84548372     iterations=    19 aa    -0.437074E-01    -1.00656         1.45576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27802407     iterations=     8 aa    -0.142233        0.806456        -1.88980    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42013834     iterations=    14 aa      1.56807        0.127681        0.247955    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33565771     iterations=     6 aa      2.33731        0.221827E-01    -1.72240    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30506160     iterations=     8 aa    -0.398929        -1.59414        -2.18372    
guidesymopt> BEST orientation guidesym value     -20.89093840     for aa      2.333494836        0.1830116672         1.014841881     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6987996     RMS=    0.5266985042E-02
guidesymcheck> mean and sd:         0.4381259871        0.3638733719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9801441777        1.9801441777       -3.7313253483
guidesymcheck> mean and sd:         0.4422582815        0.3713911237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.9932048258        3.9733490035       -3.7313253483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76619 E=    -120.736437441864     steps=   77 RMS= 0.48833E-02 Markov E=    -120.698799616927     t=     4524.1
guidesymopt> initial guidesym value for identity orientation=    -20.30196891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90584746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46145600     iterations=    10 aa     0.402824        -1.52079        0.526301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76035355     iterations=    22 aa     0.865657E-01    -2.30868       -0.398002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73632476     iterations=     8 aa     -1.51998        -1.50824        0.286639    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73632476     iterations=    15 aa     0.597321        -2.44985         1.33817    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90584746     iterations=    18 aa     -2.24891       -0.399504         1.05282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71046156     iterations=     7 aa    -0.847611E-01     1.09995         1.62685    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.07530403     iterations=    14 aa    -0.495800        -2.31149        -1.03919    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76035355     iterations=    13 aa    -0.898466        0.329543         1.48781    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53459856     iterations=    13 aa      2.39843        0.705751         1.75604    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48071388     iterations=    10 aa     -1.55177        0.225623       -0.115814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85845363     iterations=    12 aa      2.30026        -1.03577        -1.13007    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07461778     iterations=     9 aa     -2.80912       -0.496711       -0.979160    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90584746     iterations=    23 aa      1.19491        0.374891         1.85358    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.07530403     iterations=    14 aa    -0.996069        0.291053        0.999101    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07530403     iterations=    25 aa    -0.127080E-01    -2.28009       -0.835077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43571083     iterations=    11 aa     0.685954E-02    0.788841E-01   -0.881616E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48071388     iterations=    17 aa    -0.247281        -2.25167        -2.25477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73632476     iterations=     8 aa    -0.116583         1.23678         2.02011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85845363     iterations=    27 aa      1.77325         1.34252       -0.689251E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85845363     iterations=    12 aa    -0.839968       -0.396612       -0.500422    
guidesymopt> BEST orientation guidesym value     -21.07530403     for aa    -0.1270796011E-01    -2.280088172       -0.8350765012     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7364374     RMS=    0.4883323730E-02
guidesymcheck> mean and sd:         0.4087913735        0.3508853143 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6455375889        1.6455375889       -3.7089083595
guidesymcheck> mean and sd:         0.4234016342        0.4004002999 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        2.1685809593        3.8141185482       -3.7089083595
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76620 E=    -120.338223880977     steps=  105 RMS= 0.69224E-02 Markov E=    -120.736437441864     t=     4524.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76621 E=    -120.707466081075     steps=   80 RMS= 0.60109E-02 Markov E=    -120.736437441864     t=     4524.3
guidesymopt> initial guidesym value for identity orientation=    -20.48845873    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66942343    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58191501     iterations=     8 aa      1.32102         1.26765        0.940775    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27496798     iterations=    10 aa      2.24318        0.457152       -0.555291    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29301535     iterations=    11 aa    -0.351492E-01    -2.07682        0.120798    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.27496798     iterations=    17 aa     0.727469         2.17381        0.568383    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27496798     iterations=    11 aa    -0.915964         1.02637        -2.80339    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27496798     iterations=    10 aa     0.501948         2.26518        0.674958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77371989     iterations=     8 aa      1.41526        0.958798         1.00066    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56146234     iterations=    14 aa      1.96232       -0.971023        0.396978    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.56146234     iterations=    11 aa      2.35281        0.469046         1.07846    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63337633     iterations=    13 aa     -2.48387        0.456697       -0.470909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73213610     iterations=     9 aa     0.184796        0.199185         1.83206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.27496798     iterations=    12 aa     -3.22838        0.912049         1.37930    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09932619     iterations=     7 aa     0.905481       -0.600133        0.389039    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09932619     iterations=    15 aa    -0.116196        -1.20672        -1.54242    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.09932619     iterations=     8 aa     -1.14000         1.72902       -0.229911    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46231790     iterations=    11 aa     -1.77543        0.875651        -1.16507    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73213610     iterations=    11 aa      2.17765        -2.48242        0.266539    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49981780     iterations=     7 aa    -0.952215         1.66137        -1.29295    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21869462     iterations=    17 aa    -0.462042        0.583181         1.30252    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89063346     iterations=    19 aa    -0.557400         1.17021         2.19294    
guidesymopt> BEST orientation guidesym value     -21.56146234     for aa      2.352808792        0.4690458031         1.078463193     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7074661     RMS=    0.6010902936E-02
guidesymcheck> mean and sd:         0.3679602641        0.3276579911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8144753691        1.8144753691       -3.5999885414
guidesymcheck> mean and sd:         0.3884166677        0.3717866456 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.7111821363        3.5256575054       -3.5999885414
      60        1.8144753691        2.7435313960       -3.4208030982
guidesymcheck> suggest replacing atom       60 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76622 E=     -119.6920260932 steps=  101 RMS= 0.74395E-02                               t=     4524.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76623 E=     -120.1942483921 steps=   48 RMS= 0.78203E-02                               t=     4524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76624 E=    -119.463558886331     steps=   93 RMS= 0.56131E-02 Markov E=    -120.707466081075     t=     4524.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76625 E=    -119.274195646940     steps=  101 RMS= 0.62755E-02 Markov E=    -120.707466081075     t=     4524.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76626 E=    -120.957757298325     steps=   75 RMS= 0.78692E-02 Markov E=    -120.707466081075     t=     4524.5
guidesymopt> initial guidesym value for identity orientation=    -20.24151631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63344273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62160636     iterations=    10 aa     -2.32522        0.192904        -1.03660    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81212778     iterations=    15 aa     -2.20772       -0.750089         1.21017    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33388506     iterations=    10 aa     -1.18316        -1.18595         1.29159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22720234     iterations=     8 aa     -1.23519         2.21284        -1.61901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22720234     iterations=     8 aa     -1.16267        -1.72460        0.748160    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81212778     iterations=     6 aa      1.21124        0.302490         1.72181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11235981     iterations=    13 aa      1.15020         1.43268        0.936281    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81212778     iterations=    11 aa     -2.22065       -0.569140         1.13428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28348717     iterations=     9 aa    -0.125656       -0.507071E-01     2.50639    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62160636     iterations=    10 aa     0.229897         1.02788        0.917355    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44107046     iterations=    12 aa     -1.54808        -2.79815        0.618247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22720234     iterations=     9 aa     0.720490        0.954541        0.954125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16363249     iterations=     6 aa      1.02012         1.44032         1.84081    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.21718404     iterations=    11 aa     -1.14589       -0.586703         2.27505    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33388506     iterations=    29 aa     -1.13150        -1.26528         1.37265    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26570619     iterations=    12 aa     -1.77299        0.615308         2.15457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44107046     iterations=    24 aa      3.16263        0.872845       -0.581687    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68149969     iterations=    28 aa    -0.709811       -0.553808       -0.508123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81212778     iterations=    10 aa     0.511782         2.28319        -1.22479    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07450778     iterations=     9 aa     0.660293         1.55248       -0.656367E-02
guidesymopt> BEST orientation guidesym value     -21.21718404     for aa     -1.145886668       -0.5867031122         2.275050849     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9577573     RMS=    0.7869168056E-02
guidesymcheck> mean and sd:         0.3961329527        0.3812271521 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.5932737825        1.5932737825       -3.6445686250
      60        1.6961747278        1.6961747278       -3.5870786929
guidesymcheck> suggest replacing atom       60 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76627 E=     -119.8968051029 steps=   86 RMS= 0.76865E-02                               t=     4524.6
guidesymcheck> suggest replacing atom       42 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76628 E=     -119.8515608674 steps=   71 RMS= 0.78993E-02                               t=     4524.7
guidesymcheck> mean and sd:         0.3586767727        0.3036371249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.2697036322        2.9658783600       -2.9969245205
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76629 E=    -119.996981124117     steps=   78 RMS= 0.45288E-02 Markov E=    -120.957757298325     t=     4524.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76630 E=    -120.550115971325     steps=   98 RMS= 0.71276E-02 Markov E=    -120.957757298325     t=     4524.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76631 E=    -119.839579928383     steps=   84 RMS= 0.55314E-02 Markov E=    -120.957757298325     t=     4524.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76632 E=    -120.434880098941     steps=  110 RMS= 0.75620E-02 Markov E=    -120.957757298325     t=     4524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76633 E=    -120.370459809056     steps=  102 RMS= 0.73510E-02 Markov E=    -120.957757298325     t=     4524.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76634 E=    -120.541139912497     steps=   80 RMS= 0.62007E-02 Markov E=    -120.957757298325     t=     4525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76635 E=    -120.230644751001     steps=  111 RMS= 0.69752E-02 Markov E=    -120.957757298325     t=     4525.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76636 E=    -119.520826218654     steps=   96 RMS= 0.77620E-02 Markov E=    -120.957757298325     t=     4525.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76637 E=    -118.930758170648     steps=  115 RMS= 0.64253E-02 Markov E=    -120.957757298325     t=     4525.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76638 E=    -120.283115397104     steps=  187 RMS= 0.54781E-02 Markov E=    -120.957757298325     t=     4525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76639 E=    -120.661917451186     steps=   93 RMS= 0.67240E-02 Markov E=    -120.957757298325     t=     4525.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76640 E=    -119.869140121622     steps=   69 RMS= 0.77497E-02 Markov E=    -120.957757298325     t=     4525.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76641 E=    -120.661304630699     steps=  108 RMS= 0.74932E-02 Markov E=    -120.957757298325     t=     4525.4
guidesymopt> initial guidesym value for identity orientation=    -20.39025137    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47544316    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03184333     iterations=     8 aa     0.961800       -0.414317        0.611610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47544316     iterations=    19 aa     0.164206        0.270945         2.87003    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03184333     iterations=     7 aa     -2.25270       -0.763748E-01    0.893493    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.74915111     iterations=     7 aa      1.13621        0.240908        -1.17567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08029373     iterations=     8 aa     0.459511        -1.80718         1.61975    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36036591     iterations=     9 aa     -1.21986        0.754702        0.300230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90932000     iterations=    13 aa     0.973288         2.05937        0.479199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22235478     iterations=     7 aa    -0.146010E-01     2.28335         1.93256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08029373     iterations=    11 aa     0.720778         1.40896        0.566312    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47544316     iterations=    14 aa     -2.14749         1.99858       -0.104832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64490337     iterations=    10 aa     0.529649       -0.546270        0.118706    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42921509     iterations=     7 aa    -0.642642        0.438471        -2.42688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74915111     iterations=    16 aa      1.81171        -1.87357         1.56606    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90932000     iterations=     6 aa     0.447708        -1.09878         2.32440    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24146344     iterations=    10 aa     0.312766        0.717250         2.12709    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.38403365     iterations=    11 aa     -1.14858       -0.545249         2.22952    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50584526     iterations=    11 aa      1.16306         1.47071       -0.624104    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90932000     iterations=    11 aa     -1.17083         2.38632         1.26404    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64490337     iterations=    14 aa     -2.55098       -0.844000E-01    0.796689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49537022     iterations=     8 aa     -2.80607       -0.413650        0.473338    
guidesymopt> BEST orientation guidesym value     -21.38403365     for aa     -1.148583788       -0.5452487157         2.229524635     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6613046     RMS=    0.7493248157E-02
guidesymcheck> mean and sd:         0.3607684429        0.3296505975 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.5413308530        1.5413308530       -3.0127679730
       9        1.5445886397        1.5445886397       -3.5267614397
guidesymcheck> suggest replacing atom        9 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76642 E=     -119.6563289452 steps=   83 RMS= 0.71397E-02                               t=     4525.5
guidesymcheck> suggest replacing atom       48 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76643 E=     -119.4936238896 steps=   58 RMS= 0.56029E-02                               t=     4525.5
guidesymcheck> mean and sd:         0.3490203584        0.3001383108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.3395187513        2.3439581497       -3.2049300752
      40        1.4114228513        1.4261832056       -2.9798192063
guidesymcheck> suggest replacing atom       40 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76644 E=     -120.1561904438 steps=   93 RMS= 0.74485E-02                               t=     4525.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76645 E=     -120.6491233289 steps=   79 RMS= 0.71055E-02                               t=     4525.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76646 E=    -119.258687472978     steps=   88 RMS= 0.63926E-02 Markov E=    -120.661304630699     t=     4525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76647 E=    -120.009665227086     steps=  111 RMS= 0.74748E-02 Markov E=    -120.661304630699     t=     4525.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76648 E=    -120.660979840542     steps=   84 RMS= 0.68277E-02 Markov E=    -120.661304630699     t=     4525.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76649 E=    -119.526391584059     steps=  120 RMS= 0.63618E-02 Markov E=    -120.660979840542     t=     4525.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76650 E=    -120.164360697796     steps=  109 RMS= 0.62421E-02 Markov E=    -120.660979840542     t=     4525.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76651 E=    -120.568637701506     steps=   78 RMS= 0.78033E-02 Markov E=    -120.660979840542     t=     4526.0
guidesymopt> initial guidesym value for identity orientation=    -20.43181224    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54937352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35425930     iterations=    13 aa     0.129588        -2.31449         2.05792    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84189669     iterations=    15 aa    -0.622523       -0.663798        0.141680    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30852599     iterations=     6 aa    -0.337352        -1.51334       -0.476147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56161475     iterations=    12 aa      3.17942        0.889280       -0.584842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53046590     iterations=    10 aa    -0.500081        -1.19848       -0.260740    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11794616     iterations=    15 aa     -2.01828        0.795954        0.443546    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56161475     iterations=     9 aa     -2.76312       -0.860350        0.521515    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40869025     iterations=    12 aa    -0.298081        -2.01916         2.19815    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80753882     iterations=    10 aa     0.139509         1.11902         1.05510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80753882     iterations=    32 aa     -1.62583        -1.29799       -0.227695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45564884     iterations=     6 aa     -1.55909       -0.648491         1.74067    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46131560     iterations=     9 aa     0.138853       -0.176210       -0.420829    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17247779     iterations=    11 aa     -1.00012         2.61289       -0.930475    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25261606     iterations=     8 aa      1.32180       -0.538414        0.972988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40869025     iterations=    15 aa     -1.40101        0.581556       -0.552957    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.45283446     iterations=     8 aa     -1.86252        -1.98297        -1.47995    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60637743     iterations=     9 aa    -0.157239        0.796860       -0.409402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84189669     iterations=    15 aa    -0.943562       -0.162403        -1.05855    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26615026     iterations=    17 aa      1.41687       -0.507579        -1.21144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23815986     iterations=     9 aa     -2.43762       -0.986715       -0.726679    
guidesymopt> BEST orientation guidesym value     -21.45283446     for aa     -1.862524861        -1.982969482        -1.479946094     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5686377     RMS=    0.7803293254E-02
guidesymcheck> mean and sd:         0.3452808804        0.2869667729 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.3638661907        1.3638661907       -3.7291369295
guidesymcheck> mean and sd:         0.3621015361        0.3249117909 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.4689059611        1.4718737023       -3.5079255345
      48        1.5751238031        2.1405927986       -2.9184155376
guidesymcheck> suggest replacing atom       48 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76652 E=     -120.2202840503 steps=   91 RMS= 0.74943E-02                               t=     4526.0
guidesymcheck> suggest replacing atom        9 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76653 E=     -119.7217882761 steps=   75 RMS= 0.79936E-02                               t=     4526.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76654 E=    -119.777987582716     steps=  136 RMS= 0.69979E-02 Markov E=    -120.568637701506     t=     4526.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76655 E=    -120.591281879445     steps=   92 RMS= 0.67538E-02 Markov E=    -120.568637701506     t=     4526.2
guidesymopt> initial guidesym value for identity orientation=    -20.38520149    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47103246    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.59950997     iterations=     8 aa      2.29662       -0.945856        0.706844    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.83422858     iterations=    17 aa     -1.03910        0.388962        -2.03051    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14467712     iterations=    13 aa      1.09729       -0.325574E-01     1.35104    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.46924711     iterations=    10 aa      2.25367         1.20172         1.32842    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14467712     iterations=    11 aa    -0.515780         2.14678       -0.646706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21740816     iterations=    12 aa    -0.374136        -2.44652        0.989333E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50975589     iterations=    17 aa    -0.960956         2.59714       -0.252051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43577048     iterations=    12 aa     -1.35970        -1.42934         2.30974    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.14467712     iterations=     8 aa     -2.30073       -0.204276        0.965308    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.83422858     iterations=    30 aa    -0.622126       -0.663723        0.128706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77839201     iterations=     8 aa     0.764801        0.742799       -0.165249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21740816     iterations=     6 aa      2.11392        -1.73939        0.868539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77839201     iterations=    13 aa     0.960073        -1.76278        -3.18450    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14467712     iterations=    21 aa      1.12559        0.910922E-01     1.54769    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.14467712     iterations=     9 aa    -0.429763        -1.16750        -2.06306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78275192     iterations=    12 aa    -0.572915       -0.687984       -0.473657E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30663772     iterations=     6 aa     0.210862        -1.54467        0.730301E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14467712     iterations=     7 aa    -0.109938         2.26305       -0.848570    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33397200     iterations=    13 aa      1.43874        0.563976E-02   -0.122960    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14467712     iterations=     9 aa     0.889644       -0.493690        0.488061    
guidesymopt> BEST orientation guidesym value     -21.46924711     for aa      2.253669263         1.201717608         1.328415488     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5912819     RMS=    0.6753801594E-02
guidesymcheck> mean and sd:         0.3388503316        0.2794457907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.2909377079        1.2909377079       -3.7985229747
guidesymcheck> mean and sd:         0.3551254258        0.3172369237 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.3714732565        1.3734768800       -3.5282679272
      48        1.5596665546        2.0305739632       -2.9148302704
guidesymcheck> suggest replacing atom       48 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76656 E=     -120.2211910329 steps=  107 RMS= 0.71686E-02                               t=     4526.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76657 E=     -119.6281883625 steps=   63 RMS= 0.73733E-02                               t=     4526.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76658 E=    -119.413823065734     steps=   90 RMS= 0.71618E-02 Markov E=    -120.591281879445     t=     4526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76659 E=    -119.949062164470     steps=  107 RMS= 0.49082E-02 Markov E=    -120.591281879445     t=     4526.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76660 E=    -120.484622057245     steps=  126 RMS= 0.58112E-02 Markov E=    -120.591281879445     t=     4526.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76661 E=    -120.451699034187     steps=  133 RMS= 0.77937E-02 Markov E=    -120.591281879445     t=     4526.6
guidesymopt> initial guidesym value for identity orientation=    -20.54858674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99414450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57881018     iterations=     9 aa     -2.44356        0.512438         1.94266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54929780     iterations=    10 aa     0.806838E-01     1.63827        0.140755    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11295627     iterations=    14 aa    -0.849039        -1.84458       -0.817412    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82936684     iterations=    15 aa    -0.420434         1.23406         2.25105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89308330     iterations=    11 aa      1.04123        0.284821        -1.04797    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46056462     iterations=    11 aa      2.24439         1.32210         1.36046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65072974     iterations=    11 aa    -0.557897        -3.10839       -0.145181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.99414450     iterations=    11 aa    -0.561343         2.40936         1.11991    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89308330     iterations=    13 aa    -0.932226         1.08909         2.52483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34848020     iterations=    11 aa     0.714887        -1.59845        -2.27681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89308330     iterations=    16 aa    -0.659249         1.14120         2.22345    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34046061     iterations=     8 aa    -0.889420        -1.50762         1.76942    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89308330     iterations=    12 aa      1.34941        -2.13311         1.36425    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89308330     iterations=    16 aa     -1.26461        0.980116         2.83806    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.30878492     iterations=    24 aa     -2.14936        0.542807        0.615027    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57881018     iterations=     8 aa     -1.06877       -0.911681        -1.07807    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.30878492     iterations=     8 aa     -2.13658        0.576144        0.597402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82936684     iterations=    11 aa     0.852905        0.539127       -0.135896    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.46056462     iterations=     8 aa      2.00927       -0.888432        0.463669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99414450     iterations=    10 aa      1.55908        -2.47500        -1.47851    
guidesymopt> BEST orientation guidesym value     -21.46056462     for aa      2.244385746         1.322096618         1.360463953     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4516990     RMS=    0.7793738871E-02
guidesymcheck> mean and sd:         0.3476444369        0.2611639526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.2797631047        1.2797631047       -3.7208592909
guidesymcheck> mean and sd:         0.3800451322        0.3217918335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.5218894681        1.9589622367       -2.8333484485
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76662 E=    -119.738316323789     steps=   90 RMS= 0.73859E-02 Markov E=    -120.451699034187     t=     4526.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76663 E=    -119.916277279274     steps=   86 RMS= 0.74980E-02 Markov E=    -120.451699034187     t=     4526.7
guidesymopt> initial guidesym value for identity orientation=    -20.40108379    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94557014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52756902     iterations=    17 aa      2.15650        0.155085        -1.78483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48702893     iterations=    11 aa     0.205275       -0.563419E-01    0.166167    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.25589660     iterations=     7 aa    -0.361221        0.929338       -0.632027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12524925     iterations=    10 aa     0.445433         1.21023       -0.905941    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.25589660     iterations=    10 aa     -1.02670        0.207469         1.20006    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.98999229     iterations=    15 aa      1.06255        0.161553       -0.902054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.07872344     iterations=    18 aa    -0.136639         2.32093       -0.858215    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52756902     iterations=    11 aa     0.621212         1.61910       -0.259932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24355875     iterations=     9 aa     -1.49480        -1.71858         1.95392    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15758828     iterations=     5 aa      1.72720         1.20830        -2.23931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14686527     iterations=     9 aa     -1.49437        -1.49345         1.43505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.07872344     iterations=    15 aa     -2.30203       -0.856980         1.12792    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.07872344     iterations=    14 aa     -1.61711         1.46445       -0.137278E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98999229     iterations=    13 aa     -2.23227        0.402673       -0.949329    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25589660     iterations=    13 aa     -1.10795       -0.320949E-01     1.61017    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28753676     iterations=     9 aa     -1.59397        0.835306        -1.96074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07872344     iterations=    10 aa     0.745803       -0.604834        0.782001E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.07872344     iterations=    10 aa      1.08516        0.334116         1.86135    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98999229     iterations=    15 aa     0.524955        0.921785        0.734227    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98999229     iterations=    18 aa     -1.90907       -0.914227       -0.241399    
guidesymopt> BEST orientation guidesym value     -21.25589660     for aa     -1.026699833        0.2074686351         1.200064262     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9162773     RMS=    0.7497981631E-02
guidesymcheck> mean and sd:         0.3984523667        0.2857326400 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3773926673        0.2502776184 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76664 E=    -120.129688028906     steps=   78 RMS= 0.50263E-02 Markov E=    -119.916277279274     t=     4526.8
guidesymopt> initial guidesym value for identity orientation=    -20.32658013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92524938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48044678     iterations=     9 aa    -0.999617         1.52150         1.06598    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10991827     iterations=    12 aa    -0.552021        -1.14002        -2.31556    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10991827     iterations=    13 aa     -2.00215        0.903597        0.353436    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19033567     iterations=    24 aa     -1.32184        -2.16268        -1.29305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42244844     iterations=    16 aa      3.32438        0.294940       -0.119616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.00239098     iterations=    13 aa     -1.81764        -1.02110       -0.187027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10991827     iterations=    12 aa      2.02277         1.98220        -1.48423    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92524938     iterations=    12 aa    -0.709549E-01   -0.976127         1.37728    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19033567     iterations=     8 aa     -1.13769       -0.113701         1.75099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20117205     iterations=    15 aa      1.19727       -0.848324        -1.09148    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.10991827     iterations=    11 aa     0.660040         2.37417        -1.15683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18674400     iterations=    17 aa     -1.71345        0.407350        0.561643    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30535424     iterations=     8 aa    -0.342722        -2.46170        0.691664E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48044678     iterations=    12 aa     -2.04804        0.284975        -2.34883    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10991827     iterations=    15 aa     -2.20254        -1.30962         1.28569    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92524938     iterations=    12 aa     -1.00850        0.652112        -2.42634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48044678     iterations=     9 aa     -1.91197       -0.687153E-01    -2.13729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00239098     iterations=    19 aa     0.825915        -2.31974         1.37147    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.19033567     iterations=    10 aa    -0.950839        0.377249        0.893422    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34530776     iterations=    19 aa      2.50251        0.326967        0.498606    
guidesymopt> BEST orientation guidesym value     -21.19033567     for aa     -1.321844062        -2.162677121        -1.293052880     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1296880     RMS=    0.5026257766E-02
guidesymcheck> mean and sd:         0.3813923517        0.2459354061 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4035800884        0.2820652458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.2703201845        1.8531625931       -2.5741018919
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76665 E=    -120.124349233960     steps=   71 RMS= 0.70669E-02 Markov E=    -120.129688028906     t=     4526.9
guidesymopt> initial guidesym value for identity orientation=    -20.28548157    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96063231    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50263746     iterations=    16 aa    -0.716913         2.95706       -0.246271    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49095819     iterations=    16 aa     -1.09378         1.47460         1.15097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31045480     iterations=    11 aa    -0.111570       -0.867636E-01     1.27624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29323637     iterations=     5 aa    -0.245955        0.638730         1.06625    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.17568727     iterations=     7 aa      1.09721        0.187513         1.65939    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96063231     iterations=    15 aa     0.427330        -1.04187         2.15958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31045480     iterations=     8 aa    -0.243829        -3.13843       -0.206909    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31045480     iterations=    13 aa    -0.124049        0.570368E-01   -0.904326    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.01633064     iterations=    14 aa     -2.20474        0.459221        -1.00097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43512434     iterations=     9 aa      1.64303        0.424259        0.477387    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49095819     iterations=     7 aa      1.79115        0.755195        -1.46997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32716687     iterations=    10 aa    -0.700923       -0.733876E-01     1.07311    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.18766300     iterations=    10 aa     0.692389        -2.09846       -0.445704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17568727     iterations=    10 aa    -0.688373E-01    -1.10416        -1.62208    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18766300     iterations=    13 aa    -0.655987        0.710827        0.596101E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43512434     iterations=     9 aa      1.48973       -0.864122       -0.690410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23430936     iterations=    15 aa      1.68077       -0.828000       -0.230538    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15146587     iterations=     9 aa     -1.92054       -0.203332         1.91848    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43512434     iterations=    11 aa     -1.03926        -1.31596         1.53149    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.17568727     iterations=     9 aa     0.568276       -0.800816       -0.388311    
guidesymopt> BEST orientation guidesym value     -21.18766300     for aa    -0.6559872396        0.7108268491        0.5961009890E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1243492     RMS=    0.7066862874E-02
guidesymcheck> mean and sd:         0.4029861368        0.2961818188 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      52        1.3217919490        1.3217919490       -2.5547647530
      57        1.3377773042        1.3377773042       -3.8265172958
guidesymcheck> suggest replacing atom       57 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76666 E=     -119.8767454496 steps=  120 RMS= 0.78075E-02                               t=     4527.0
guidesymcheck> suggest replacing atom       52 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76667 E=     -119.4737046720 steps=   66 RMS= 0.72234E-02                               t=     4527.0
guidesymcheck> mean and sd:         0.3866486020        0.2568042576 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76668 E=    -119.466671462601     steps=  102 RMS= 0.52392E-02 Markov E=    -120.124349233960     t=     4527.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76669 E=    -119.146833521035     steps=  162 RMS= 0.75833E-02 Markov E=    -120.124349233960     t=     4527.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76670 E=    -120.047916716670     steps=   77 RMS= 0.59936E-02 Markov E=    -120.124349233960     t=     4527.2
guidesymopt> initial guidesym value for identity orientation=    -20.44348531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13011877    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17737405     iterations=    19 aa     0.747379        0.772113        0.250933    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.17737405     iterations=     7 aa     -2.02428         1.41725        -1.40246    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13011877     iterations=    10 aa      2.10957        -1.76924        -1.31213    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31016021     iterations=     7 aa      1.23133        -1.16546        -1.45400    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.27942150     iterations=    16 aa     -2.22122        -1.16305         1.22492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47073828     iterations=    11 aa    -0.933276        -1.12638       -0.868793    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.17737405     iterations=    14 aa     -2.11205         1.12922        -1.29972    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.27942150     iterations=     7 aa     0.140420        -1.04650        -1.34076    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30884913     iterations=    13 aa     -3.22575       -0.622034        -1.51137    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.17737405     iterations=    19 aa      1.06710        0.268493       -0.749292    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60808775     iterations=    10 aa     -1.45728         2.63537       -0.194200    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52669843     iterations=     8 aa     0.687052         1.99983         1.82981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.27942150     iterations=    11 aa    -0.388678        -1.15666        -2.15036    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.27942150     iterations=    14 aa     -2.28052       -0.873168         1.12876    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27463634     iterations=     7 aa     0.812431        0.171531        -2.27768    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28918909     iterations=     9 aa     -1.11645       -0.621169         1.50985    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.27942150     iterations=    10 aa      1.68778         2.16489        -1.44512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.13011877     iterations=    16 aa      2.31553        -1.19888        -1.18375    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27463634     iterations=     8 aa      2.78444       -0.831206        0.977019    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.27942150     iterations=     9 aa     -1.93324         1.01349        0.252771    
guidesymopt> BEST orientation guidesym value     -21.30884913     for aa     -3.225753912       -0.6220337301        -1.511366094     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0479167     RMS=    0.5993636940E-02
guidesymcheck> mean and sd:         0.3758310333        0.2467483023 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3898559748        0.2706992386 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.2175707151        1.9900026389       -3.6483459246
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76671 E=    -119.405574049916     steps=   61 RMS= 0.69717E-02 Markov E=    -120.047916716670     t=     4527.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76672 E=    -120.198801780060     steps=   86 RMS= 0.70781E-02 Markov E=    -120.047916716670     t=     4527.3
guidesymopt> initial guidesym value for identity orientation=    -20.58082996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84348404    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84348404     iterations=     8 aa     0.206311        0.370134E-01    0.844206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57519204     iterations=    14 aa    -0.734529        -2.41594        0.645482    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84348404     iterations=    10 aa     -1.55481         2.55292       -0.214039    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75281971     iterations=    28 aa    -0.179669        -1.38383        0.561061E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50508909     iterations=    21 aa    -0.999706         1.37235        0.572792E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09518642     iterations=    12 aa    -0.459088        -1.09460        -2.40829    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09518642     iterations=    10 aa     0.244912       -0.922605        -1.22773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94834644     iterations=    25 aa     -2.09325        0.819772        -1.39955    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67012478     iterations=     8 aa      1.87950       -0.859299        -1.33228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87837698     iterations=    10 aa     0.339938         1.05440        0.740989    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29201763     iterations=    11 aa     0.710898       -0.835805         1.25605    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.93437954     iterations=    18 aa    -0.287010        0.990991       -0.761161    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.93437954     iterations=    16 aa     0.186175         1.11463        -1.56588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91756339     iterations=     9 aa    -0.690524       -0.910291E-01    -1.05796    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42406736     iterations=     8 aa     -2.81427       -0.195332        -1.01821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91756339     iterations=    11 aa    -0.692161       -0.858785E-01    -1.07258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95234488     iterations=    20 aa      2.13206         1.02069       -0.433510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80881733     iterations=     7 aa     -1.17286        -1.32140        -1.09810    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.93437954     iterations=    12 aa    -0.277595        0.995064       -0.779061    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84348404     iterations=    10 aa     0.203892       -0.148265E-01    0.345785    
guidesymopt> BEST orientation guidesym value     -21.93437954     for aa     0.1861749619         1.114629636        -1.565878153     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1988018     RMS=    0.7078090677E-02
guidesymcheck> mean and sd:         0.3268064457        0.3219270926 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3318495328        0.3328486339 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76673 E=    -119.527557639818     steps=   57 RMS= 0.70223E-02 Markov E=    -120.198801780060     t=     4527.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76674 E=    -120.231903761959     steps=   78 RMS= 0.57478E-02 Markov E=    -120.198801780060     t=     4527.4
guidesymopt> initial guidesym value for identity orientation=    -20.54744362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80210934    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.93237762     iterations=    10 aa     -1.42258       -0.225703        0.383968    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99036977     iterations=     7 aa      2.36971        -1.59540        -1.21875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42681314     iterations=     6 aa    -0.954381        0.305899         2.61583    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.93237762     iterations=    13 aa     -1.37713        0.417308       -0.359005    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06430665     iterations=    15 aa     0.366817         2.23675        0.681154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80210934     iterations=    11 aa     0.209970       -0.281665E-01    0.276342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52674333     iterations=    10 aa     -1.34205        -1.03183        -2.30835    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77687986     iterations=    12 aa    -0.341657        -2.08019         1.61266    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94044093     iterations=     7 aa     -2.08460        -1.01261         1.25395    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94044093     iterations=     9 aa      1.10526       -0.244153        0.720755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80210934     iterations=    12 aa     0.989705        -3.09021        0.287278    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57683102     iterations=    10 aa    -0.805544E-01   -0.988274E-01    0.651388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01736070     iterations=    17 aa     -1.50544        -1.28174       -0.795022E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57446994     iterations=     6 aa     -1.25911        -1.28678        -2.47898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60760391     iterations=    12 aa      1.32457         1.45013       -0.607786    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.12277828     iterations=     8 aa     0.550884       -0.705685       -0.480461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33311573     iterations=    14 aa     -1.12377         1.88173        0.623904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97063356     iterations=     8 aa     0.300896         2.52909        -1.26671    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.78322234     iterations=     9 aa      2.18028         1.57357         1.47420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80210934     iterations=    12 aa    -0.741084         2.93190       -0.278197    
guidesymopt> BEST orientation guidesym value     -21.78322234     for aa      2.180278758         1.573571789         1.474199556     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2319038     RMS=    0.5747817181E-02
guidesymcheck> mean and sd:         0.3560171437        0.3356696004 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3551001214        0.3326213001 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76675 E=    -120.074412351709     steps=  102 RMS= 0.74223E-02 Markov E=    -120.231903761959     t=     4527.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76676 E=    -119.355135560977     steps=  110 RMS= 0.67213E-02 Markov E=    -120.231903761959     t=     4527.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76677 E=    -119.704239738940     steps=  129 RMS= 0.63383E-02 Markov E=    -120.231903761959     t=     4527.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76678 E=    -119.500844060042     steps=  125 RMS= 0.72675E-02 Markov E=    -120.231903761959     t=     4527.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76679 E=    -120.332068035197     steps=   93 RMS= 0.76111E-02 Markov E=    -120.231903761959     t=     4527.8
guidesymopt> initial guidesym value for identity orientation=    -20.39784399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65783824    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.75044614     iterations=     9 aa    -0.872699        0.510271        0.619956    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21245965     iterations=    12 aa     -1.00591         1.33274       -0.909229    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67418013     iterations=    16 aa     0.629106        -1.64599        0.566358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36295362     iterations=     9 aa     -2.20809       -0.125127E-01     1.33828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61106164     iterations=     8 aa     -1.91326        -1.31994        0.805105E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85908722     iterations=    10 aa      2.54259       -0.102247       -0.884400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79800385     iterations=    10 aa     -1.39935       -0.505286E-01    0.118761    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92648296     iterations=    10 aa     -2.28829        0.195998        0.626061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65273161     iterations=    14 aa    -0.647075        -1.91432         1.42137    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.75044614     iterations=    13 aa    -0.717483E-02     1.07170        -1.26877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91263876     iterations=    15 aa      1.66344        -1.96069         1.69419    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61474846     iterations=     8 aa    -0.758835       -0.616421        0.687853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49170156     iterations=    11 aa    -0.736246E-01    0.224681       -0.497708    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.75044614     iterations=    22 aa     -1.08079        0.118708         1.38023    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90117884     iterations=    14 aa      1.37935        -2.18993         1.39466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92648296     iterations=    15 aa    -0.623143        -1.12097        -2.55165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61106164     iterations=    17 aa      1.32414        -2.52643         1.23627    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65273161     iterations=     8 aa     -1.35148        -1.22928        0.745533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92648296     iterations=     9 aa     0.857733       -0.363516        0.493740    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49170156     iterations=     9 aa    -0.199068        0.135098        0.811947    
guidesymopt> BEST orientation guidesym value     -21.75044614     for aa     -1.080790619        0.1187075079         1.380232223     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3320680     RMS=    0.7611138970E-02
guidesymcheck> mean and sd:         0.3481442569        0.3418295465 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4375932263        1.4375932263       -3.6261636941
guidesymcheck> mean and sd:         0.3473005161        0.3371832385 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76680 E=    -120.158216028992     steps=   69 RMS= 0.67751E-02 Markov E=    -120.332068035197     t=     4527.9
guidesymopt> initial guidesym value for identity orientation=    -20.27767535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95477682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63228477     iterations=    18 aa      1.47361         1.07620        -1.50047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63228477     iterations=    11 aa     0.848312        -1.36149        0.785868    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61088393     iterations=    10 aa     -1.52759         2.51798       -0.238697    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83930621     iterations=    14 aa     -2.22234        0.553810        0.482032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40501833     iterations=     9 aa    -0.920492        0.371851         2.43720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08983316     iterations=     7 aa      2.52789        0.499558        -1.36695    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65474498     iterations=    16 aa     -1.54556         1.16328        -1.21131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59997808     iterations=    10 aa    -0.655804        0.828336E-01    -1.38198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89223582     iterations=    14 aa     -1.04958         1.00257        -2.76532    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59997808     iterations=    10 aa    -0.603577       -0.142960       -0.690523    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89223582     iterations=    24 aa     0.695210         2.11035        0.512181    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.95477682     iterations=     8 aa    -0.363436        -2.21852        0.712003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81860568     iterations=     9 aa     -1.35957         1.68708        0.103298    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95477682     iterations=    11 aa      1.12121       -0.671872        -2.35747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50157221     iterations=    12 aa      1.81366         2.67352        0.454026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81860568     iterations=    10 aa     0.792651         2.23056        -1.00806    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89223582     iterations=    28 aa     -1.12370        0.468772        -2.15628    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61771045     iterations=    12 aa    -0.533241         1.60313         2.51908    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61088393     iterations=     8 aa     0.182104       -0.180036       -0.926729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89223582     iterations=     9 aa     -1.12099        0.550667        -2.26154    
guidesymopt> BEST orientation guidesym value     -20.95477682     for aa    -0.3634364892        -2.218520270        0.7120028947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1582160     RMS=    0.6775091446E-02
guidesymcheck> mean and sd:         0.4867599796        0.3297450353 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.5995884072        1.5995884072       -3.3345934593
guidesymcheck> mean and sd:         0.4989274877        0.3492770763 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      60        1.5695708641        2.7263135594       -3.5717787927
      33        1.6787990305        2.2288898007       -3.9540236230
guidesymcheck> suggest replacing atom       33 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76681 E=     -119.9550659840 steps=   74 RMS= 0.74812E-02                               t=     4528.0
guidesymcheck> suggest replacing atom       60 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76682 E=     -119.3060841465 steps=  149 RMS= 0.75630E-02                               t=     4528.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76683 E=    -118.586958769973     steps=  129 RMS= 0.66505E-02 Markov E=    -120.158216028992     t=     4528.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76684 E=    -119.030530549933     steps=   91 RMS= 0.75184E-02 Markov E=    -120.158216028992     t=     4528.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76685 E=    -119.804438642037     steps=  168 RMS= 0.47170E-02 Markov E=    -120.158216028992     t=     4528.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76686 E=    -120.161365976310     steps=   67 RMS= 0.57082E-02 Markov E=    -120.158216028992     t=     4528.3
guidesymopt> initial guidesym value for identity orientation=    -20.33122944    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91639160    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06414046     iterations=    14 aa      1.39085        -2.18735         1.41001    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.58506848     iterations=    12 aa      1.60020        -1.43434        0.159339    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59716508     iterations=     8 aa     0.630062         1.45139         1.53448    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.58506848     iterations=     9 aa    -0.907238        0.468187        0.714932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61422279     iterations=    13 aa      3.24499        0.877336       -0.260073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.06414046     iterations=    16 aa      1.14377       -0.177041        -1.65679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85521441     iterations=     7 aa     0.327491       -0.889805         1.82098    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20885873     iterations=     9 aa     0.770792         1.67950        -1.73188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51410195     iterations=    18 aa     -1.03478       -0.780792        -1.12751    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85521441     iterations=    15 aa      2.14500         1.03897       -0.491811    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61422279     iterations=    15 aa     -1.70868         2.35148       -0.234451    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91639160     iterations=    13 aa      1.42733         2.27815        -1.40865    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.58506848     iterations=     9 aa    -0.592694        0.802420       -0.123002    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91639160     iterations=     9 aa     0.741247       -0.626928       -0.514541E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.04685953     iterations=    22 aa     -2.06993       -0.342264       -0.586555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73695788     iterations=    11 aa    -0.560220        0.631125        -2.62145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87625886     iterations=     9 aa      1.86655        0.177212       -0.576038    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87170518     iterations=    12 aa     -1.08763         2.30481         1.26359    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.58506848     iterations=     6 aa      1.81810        -1.17431        0.341331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73057558     iterations=    13 aa     -1.33915       -0.371455        0.455993    
guidesymopt> BEST orientation guidesym value     -21.58506848     for aa      1.600201550        -1.434339104        0.1593385123     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1613660     RMS=    0.5708224551E-02
guidesymcheck> mean and sd:         0.3707057517        0.3201802167 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3661208499        0.3167432369 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76687 E=    -119.238485830053     steps=  147 RMS= 0.71430E-02 Markov E=    -120.161365976310     t=     4528.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76688 E=    -120.419885774964     steps=   88 RMS= 0.76230E-02 Markov E=    -120.161365976310     t=     4528.5
guidesymopt> initial guidesym value for identity orientation=    -20.31295305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66228878    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79123067     iterations=    16 aa     0.814133        -1.66108         2.43317    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84933988     iterations=    10 aa      2.50716        0.165433       -0.817675    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.03865805     iterations=    11 aa      1.11096       -0.905467        -2.54728    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91604758     iterations=    15 aa     0.159459        -1.08065         1.72681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06282427     iterations=    17 aa     -2.06493         1.11903        -1.29541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70656187     iterations=     7 aa      1.27999        0.625308         2.72062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42649325     iterations=    11 aa      2.40058        0.132736         1.91862    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06282427     iterations=     9 aa     -2.07273         1.08835        -1.28293    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.48199435     iterations=    19 aa    -0.592715        0.801403       -0.129936    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48199435     iterations=     9 aa    -0.661749        0.744449        0.346410E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25983896     iterations=     5 aa     -1.28563       -0.699543       -0.964824    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.48199435     iterations=    11 aa     0.451750         1.11780        -1.96791    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06282427     iterations=    12 aa      1.08087        0.297136       -0.635885    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72701908     iterations=     8 aa     -1.29744        0.556714       -0.664743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91604758     iterations=    11 aa     0.469905        -1.10141         2.17900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.03865805     iterations=    13 aa    -0.699292         1.17422         2.38683    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79123067     iterations=    15 aa     0.639900         1.86217        0.997640    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79123067     iterations=    11 aa    -0.330021        -1.40062         1.39903    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70656187     iterations=     8 aa    -0.149375        -1.01750        -1.17387    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48199435     iterations=    11 aa    -0.438081        -2.29267       -0.991380    
guidesymopt> BEST orientation guidesym value     -21.48199435     for aa    -0.5927147744        0.8014025490       -0.1299358686     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.4198858     RMS=    0.7622989846E-02
guidesymcheck> mean and sd:         0.3808879927        0.3191260804 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.3504746255        1.3504746255       -3.3868438524
guidesymcheck> mean and sd:         0.3910362172        0.3331211052 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76689 E=    -120.422770268752     steps=   81 RMS= 0.79944E-02 Markov E=    -120.419885774964     t=     4528.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76690 E=    -120.415013429965     steps=  101 RMS= 0.69795E-02 Markov E=    -120.422770268752     t=     4528.6
guidesymopt> initial guidesym value for identity orientation=    -20.37377669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54614384    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89051551     iterations=    22 aa    -0.971627       -0.190604        -1.15300    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70422410     iterations=     9 aa      1.56582       -0.784960         1.54344    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98565032     iterations=     9 aa    -0.748288        -2.12891        0.473164    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42537711     iterations=     9 aa     -2.94481        0.648700       -0.209959    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.98565032     iterations=    18 aa     0.679136        -2.37508         1.07076    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19189936     iterations=    11 aa     0.432803         2.42960        -1.18192    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70422410     iterations=    14 aa     -1.19160        -1.21235        -1.38052    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.98565032     iterations=    12 aa      1.05788       -0.732282        -2.53864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58028297     iterations=    11 aa    -0.513372        0.621354        -1.11185    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69972050     iterations=    17 aa     0.948477        -1.33483         2.40301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55070668     iterations=     8 aa      1.75571        0.924077        -1.01473    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19189936     iterations=     7 aa     0.636049         2.43242        -1.24579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55070668     iterations=    14 aa     -1.55376       -0.163819        -1.87567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89348561     iterations=     8 aa     0.603325        0.432273       -0.210336    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.19189936     iterations=     9 aa     0.300978       -0.999801        -1.20406    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54614384     iterations=    11 aa    -0.111775       -0.174468E-01   -0.118342    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.19189936     iterations=    25 aa     0.881071       -0.428103        0.308873    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58338434     iterations=    14 aa      1.01665         2.42795        0.441896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89051551     iterations=    15 aa      2.29740        0.306484       -0.737056    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28877706     iterations=    23 aa    -0.890240        0.157005         1.04329    
guidesymopt> BEST orientation guidesym value     -21.28877706     for aa    -0.8902403362        0.1570048194         1.043293386     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4150134     RMS=    0.6979470486E-02
guidesymcheck> mean and sd:         0.4080395146        0.3092703971 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3818532894        0.2646762174 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2256132654        1.4822500321       -3.2990342977
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76691 E=    -120.642158629348     steps=   93 RMS= 0.65142E-02 Markov E=    -120.415013429965     t=     4528.7
guidesymopt> initial guidesym value for identity orientation=    -20.44706712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03450151    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18878168     iterations=    12 aa     0.315036         2.45383        -1.10219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.18878168     iterations=    15 aa     -2.23009        -1.06260         1.09634    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87638597     iterations=    10 aa     -1.93807         1.92604         1.18698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72485834     iterations=    14 aa    -0.825623         1.36911        0.749381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03450151     iterations=     8 aa     -2.19854         1.37254        -1.35827    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60037416     iterations=     4 aa     -1.85226        0.895712         1.38891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03450151     iterations=    13 aa     -1.47428         2.63244        -1.56327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57112237     iterations=    19 aa      1.03896         2.63518         1.18354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73456604     iterations=     7 aa     -2.14433         1.66650       -0.428443E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.46358375     iterations=     8 aa     -1.00378       -0.902211E-01     1.57836    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58090949     iterations=    17 aa     0.433717         1.79388        0.112976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18878168     iterations=    18 aa     -2.01412        0.915974        0.218870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51452513     iterations=     9 aa    -0.242354        -1.35389        0.305354E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54770676     iterations=     9 aa     0.700725         2.55633        0.111427    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.46358375     iterations=    14 aa      2.30308       -0.348523        0.644695    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.18878168     iterations=    13 aa     -1.88688         1.14163        0.884564E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73478721     iterations=    12 aa     0.751291        0.903372        0.870638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57112237     iterations=    15 aa    -0.809140       -0.702989E-01    0.698974    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.46358375     iterations=     6 aa    -0.223464        0.917010        -1.05635    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87638597     iterations=    16 aa    -0.552121       -0.629454       -0.262419    
guidesymopt> BEST orientation guidesym value     -21.46358375     for aa     -1.003781141       -0.9022105499E-01     1.578364592     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6421586     RMS=    0.6514197518E-02
guidesymcheck> mean and sd:         0.3725602620        0.2991162589 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.5438402493        1.5438402493       -3.7271384317
guidesymcheck> mean and sd:         0.3675515047        0.2967434348 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5100987811        1.8298805448       -3.3679528569
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76692 E=    -119.562231911334     steps=  105 RMS= 0.59317E-02 Markov E=    -120.642158629348     t=     4528.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76693 E=    -118.895394638201     steps=  103 RMS= 0.77398E-02 Markov E=    -120.642158629348     t=     4528.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76694 E=    -120.353570979775     steps=  140 RMS= 0.60657E-02 Markov E=    -120.642158629348     t=     4528.9
guidesymopt> initial guidesym value for identity orientation=    -20.18712662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62739881    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88418237     iterations=     9 aa     0.781617E-01    -2.27626         1.04241    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31491858     iterations=     8 aa     -1.27457        -1.97162       -0.646289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58108513     iterations=    10 aa    -0.853987         1.17166        0.972240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65666012     iterations=    21 aa     -1.49067       -0.212499        0.348051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46194302     iterations=    11 aa    -0.247324E-01   -0.463746        -1.90378    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.14661491     iterations=    11 aa    -0.588572        0.621996       -0.126767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43542019     iterations=     8 aa     0.163542        0.601830E-01   -0.962164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09956614     iterations=    15 aa     -1.70048         1.36137        0.242728E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38494147     iterations=     8 aa     0.802973         1.18378       -0.285656    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88418237     iterations=    11 aa      1.45229        -2.17680         1.51755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09956614     iterations=     6 aa     0.315726       -0.961043        -1.02288    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41615842     iterations=     9 aa      2.17362       -0.798139       -0.207770    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81262635     iterations=     7 aa     0.494262       -0.923623       -0.299538    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23103589     iterations=    10 aa     0.742313       -0.448529E-01    0.131626    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31491858     iterations=     8 aa      1.51384        -1.80364        0.669985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09956614     iterations=    16 aa     -2.28647        0.212714E-01    0.758219    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32944448     iterations=    10 aa     0.294489       -0.550101         1.97536    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49432694     iterations=     7 aa    -0.986144        0.778544        0.242739E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.14661491     iterations=    15 aa      2.02480        -1.09037        0.260950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65666012     iterations=    10 aa      1.48603        0.886659        0.923047    
guidesymopt> BEST orientation guidesym value     -21.14661491     for aa    -0.5885717607        0.6219957577       -0.1267669846     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3535710     RMS=    0.6065683379E-02
guidesymcheck> mean and sd:         0.4131547290        0.2771085823 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4064195417        0.2718945692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3350912029        1.4792538986       -3.3517041209
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76695 E=    -120.453045278358     steps=  177 RMS= 0.62955E-02 Markov E=    -120.353570979775     t=     4529.1
guidesymopt> initial guidesym value for identity orientation=    -20.50634743    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09385097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76126093     iterations=    14 aa      1.58688         1.61626        0.125679E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09385097     iterations=    12 aa    -0.213165         2.30071       -0.803000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54357088     iterations=    19 aa     0.820430E-01     2.10075        -2.27670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76299902     iterations=     7 aa    -0.702581E-01    0.949483         1.34859    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.42134799     iterations=     8 aa    -0.430240        0.733310       -0.573415    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38408353     iterations=     8 aa    -0.893948        -1.05635        -1.83180    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44995779     iterations=    18 aa      1.25756        -1.34087         1.11667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52714037     iterations=     8 aa      2.98337        -1.08155        0.123674E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44995779     iterations=    15 aa    -0.826777         1.26705        0.960513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67120976     iterations=    15 aa     -1.85467         1.91353       -0.559664E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44088906     iterations=    14 aa     -1.00019        -2.53162        0.236126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35063404     iterations=    16 aa      1.30361       -0.956329         1.60211    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76126093     iterations=    17 aa      2.17120        -1.69021        -1.27928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67692857     iterations=    14 aa      1.27549       -0.851307        -2.77417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76126093     iterations=    16 aa    -0.434481         2.43738        0.953529    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09385097     iterations=    10 aa     0.402024       -0.894226       -0.747632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44088906     iterations=    11 aa    -0.132205        0.513750         2.00616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44088906     iterations=    11 aa     0.448514E-01    0.477139         1.33035    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54357088     iterations=    12 aa      1.28700         1.28733         1.26631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54357088     iterations=     8 aa     -1.41231       -0.611813        0.765385    
guidesymopt> BEST orientation guidesym value     -21.42134799     for aa    -0.4302396442        0.7333098386       -0.5734148978     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4530453     RMS=    0.6295494576E-02
guidesymcheck> mean and sd:         0.3375273723        0.2448624431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.2011026244        1.2011026244       -3.5126018058
guidesymcheck> mean and sd:         0.3676867548        0.2936207086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.3388873483        2.5399899726       -3.5126018058
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76696 E=    -118.615782378247     steps=  113 RMS= 0.77782E-02 Markov E=    -120.453045278358     t=     4529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76697 E=    -119.261068803303     steps=   80 RMS= 0.78617E-02 Markov E=    -120.453045278358     t=     4529.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76698 E=    -120.197207108052     steps=  164 RMS= 0.69569E-02 Markov E=    -120.453045278358     t=     4529.3
guidesymopt> initial guidesym value for identity orientation=    -20.50909295    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52835538    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.49295447     iterations=    10 aa    -0.487754        0.747145       -0.458312    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45470465     iterations=     8 aa      1.27211       -0.612731         1.62738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67037257     iterations=    11 aa     0.994564        0.590723       -0.366833E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49113797     iterations=    11 aa     -1.25545       -0.898611         1.76531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96180887     iterations=    16 aa    -0.360802E-01   -0.975183         1.23077    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49113797     iterations=     9 aa     -1.35223       -0.101295        0.874395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45470465     iterations=    11 aa    -0.851317        -1.07250        -1.44393    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60402546     iterations=     6 aa      1.19235         1.52129         1.36234    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79564717     iterations=    24 aa      2.62452        0.321437       -0.882205    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.49295447     iterations=    15 aa     0.202210         1.02625        -1.88202    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95444403     iterations=     8 aa     0.493785        0.922905        0.120678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92704084     iterations=    12 aa     0.233568        0.918238        0.959853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33835878     iterations=    10 aa     -1.60110        0.201546       -0.977237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96180887     iterations=    17 aa      1.00729       -0.907293         2.77091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45470465     iterations=     8 aa      1.19078       -0.697690         1.49363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49113797     iterations=     8 aa      1.69042       -0.721083        0.515520E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96180887     iterations=    24 aa    -0.496223       -0.765069        0.234708    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.49295447     iterations=     9 aa    -0.579332        -2.44514        -1.03503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92704084     iterations=    12 aa     0.589892        0.691180        0.111300    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60402546     iterations=     7 aa      1.31248        -1.28858        -1.05930    
guidesymopt> BEST orientation guidesym value     -21.49295447     for aa     0.2022097981         1.026251664        -1.882022037     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1972071     RMS=    0.6956920091E-02
guidesymcheck> mean and sd:         0.3912099917        0.3779135926 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6925373571        1.6925373571       -3.4653921287
      33        2.0946230651        2.0946230651       -2.8263615526
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76699 E=     -119.8219499343 steps=   58 RMS= 0.62126E-02                               t=     4529.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76700 E=     -119.6772165342 steps=   64 RMS= 0.55949E-02                               t=     4529.4
guidesymcheck> mean and sd:         0.3702015494        0.3569525658 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.5402534114        3.2327907684       -2.0838929214
      33        2.1252286775        4.2198517426       -2.4203995321
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76701 E=     -119.8194728311 steps=   78 RMS= 0.76279E-02                               t=     4529.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76702 E=     -118.9905169026 steps=  105 RMS= 0.66912E-02                               t=     4529.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76703 E=    -118.881766280173     steps=   96 RMS= 0.79865E-02 Markov E=    -120.197207108052     t=     4529.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76704 E=    -119.159173462806     steps=  118 RMS= 0.79302E-02 Markov E=    -120.197207108052     t=     4529.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76705 E=    -120.052076287334     steps=  100 RMS= 0.70092E-02 Markov E=    -120.197207108052     t=     4529.7
guidesymopt> initial guidesym value for identity orientation=    -20.56367578    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.95401869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03222210     iterations=    18 aa      2.49879       -0.301629        -1.00673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.25843594     iterations=     9 aa      1.28410        -2.05417         1.28832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.25843594     iterations=    20 aa    -0.296955         1.14075         1.54522    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67018447     iterations=    12 aa     -1.69148        0.879687        -1.11743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.25843594     iterations=    25 aa      2.40217        -1.41169         1.60798    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.14930494     iterations=    12 aa     0.761191       -0.567838        0.978674E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55898056     iterations=    10 aa      1.50640        -1.08886       -0.938139    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.25843594     iterations=    13 aa    -0.333492        -2.11285        0.538525    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.95401869     iterations=    12 aa    -0.563130        -2.44553        -1.01525    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89756671     iterations=     7 aa      1.99762         1.48772       -0.536480    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.95401869     iterations=     9 aa    -0.447972        0.767990       -0.531538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.14930494     iterations=     9 aa     0.475830       -0.844290       -0.670973    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95302550     iterations=     7 aa      2.44533        0.917214E-01    -1.11514    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.95401869     iterations=     8 aa    -0.959783        0.112271E-01     1.38864    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.03222210     iterations=    12 aa    -0.939414       -0.156029        -1.40377    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.95401869     iterations=    13 aa    -0.859912        0.282850        0.822243    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.95401869     iterations=    20 aa     0.413020        -2.31755       -0.656526    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.95401869     iterations=    11 aa      2.15148         1.69178         1.27111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71958640     iterations=    11 aa     -1.11939        -1.28393        -1.39127    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.95401869     iterations=    11 aa    -0.999788       -0.557038         2.32613    
guidesymopt> BEST orientation guidesym value     -21.95401869     for aa    -0.9997881826       -0.5570381280         2.326129233     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.0520763     RMS=    0.7009175166E-02
guidesymcheck> mean and sd:         0.3474954047        0.3156849790 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5174117464        1.5174117464       -2.9988941079
guidesymcheck> mean and sd:         0.3430793150        0.3098476621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.4410334382        2.9584451845       -2.9988941079
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76706 E=    -120.262521978376     steps=   95 RMS= 0.78300E-02 Markov E=    -120.052076287334     t=     4529.8
guidesymopt> initial guidesym value for identity orientation=    -20.53383005    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.85204911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.24265276     iterations=    11 aa     -2.33335       -0.281724        0.851468    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.85204911     iterations=    11 aa    -0.804006        -2.45113        -1.09836    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13326476     iterations=    16 aa     -2.20889         1.35834        -1.39330    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90534765     iterations=    11 aa     -1.35390        -1.64115       -0.272360    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77945956     iterations=    14 aa     -1.88170        0.356582         1.75829    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63533410     iterations=     8 aa      2.08287        -2.26801       -0.112173    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.24265276     iterations=     6 aa     0.807285       -0.481648        0.258261    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13326476     iterations=    15 aa    -0.229629        -2.22492        0.748208    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77945956     iterations=    12 aa      1.78348       -0.490562         1.66109    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75984040     iterations=    21 aa    -0.656163       -0.212355        -1.48839    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36129809     iterations=     8 aa      1.70816        0.444637         1.54698    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.85204911     iterations=    10 aa      1.26809        0.875867        -3.22457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93582270     iterations=    16 aa      1.28594         1.74733       -0.188669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75984040     iterations=    12 aa     0.738237       -0.515004         2.76487    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.85204911     iterations=    23 aa    -0.905259        0.141266         1.06929    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93582270     iterations=    19 aa      1.79581         1.29649       -0.539298    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.13326476     iterations=    11 aa    -0.145435         1.12773         1.60462    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45180975     iterations=    13 aa     -1.38814        -1.40229         1.59578    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55679169     iterations=     8 aa      1.71443       -0.159435        -1.91230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13326476     iterations=    11 aa      1.11745       -0.956945        -2.67649    
guidesymopt> BEST orientation guidesym value     -21.85204911     for aa    -0.9550496395       -0.6990679291         2.491939802     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2625220     RMS=    0.7830048285E-02
guidesymcheck> mean and sd:         0.3374223593        0.2954327772 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3491652472        0.3147519102 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3977690159        2.5648899375       -2.8267298046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76707 E=    -120.550168498221     steps=   80 RMS= 0.63324E-02 Markov E=    -120.262521978376     t=     4529.9
guidesymopt> initial guidesym value for identity orientation=    -20.61242543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33716259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42629234     iterations=     9 aa      1.32862       -0.619410       -0.180606    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.85830996     iterations=    13 aa     -2.49918        -1.69530        -1.41047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66888250     iterations=    10 aa     0.611140E-01     1.81048        0.207945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96537177     iterations=    13 aa     -2.48136        -1.49548        0.701074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71711782     iterations=    10 aa     0.559874         1.19142         1.07755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73782847     iterations=    13 aa      2.85510        -1.08821       -0.374809E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.96537177     iterations=    13 aa    -0.422575       -0.605632        -2.87558    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96537177     iterations=    15 aa     0.140241       -0.513460        -1.18492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96537177     iterations=    26 aa     0.484299       -0.166415        0.719030    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.85830996     iterations=    18 aa     0.292908        -2.33849       -0.722466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73478525     iterations=    12 aa      1.22093       -0.650419       -0.833407    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.85830996     iterations=    16 aa    -0.848529        0.337489        0.694911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96537177     iterations=    21 aa     -1.53039        -2.73850        0.788200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60537833     iterations=     9 aa     -1.14304        -1.09049         1.84428    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86219642     iterations=    10 aa     -1.36535         1.49991        -1.51729    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65485099     iterations=    13 aa     -1.93597       -0.128761         1.29351    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.85830996     iterations=    17 aa    -0.294001        0.881279       -0.925211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.18499557     iterations=    12 aa     0.690074        0.742256        0.494343E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18499557     iterations=    11 aa     0.792394        0.635245       -0.217194    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40924493     iterations=     8 aa     -1.17789        -2.13099        0.986889    
guidesymopt> BEST orientation guidesym value     -21.85830996     for aa    -0.8485285158        0.3374887887        0.6949114187     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5501685     RMS=    0.6332390750E-02
guidesymcheck> mean and sd:         0.3460980681        0.2807725222 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3609404925        0.3155499987 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76708 E=    -119.774573391961     steps=   89 RMS= 0.59976E-02 Markov E=    -120.550168498221     t=     4529.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76709 E=    -120.550412277242     steps=   76 RMS= 0.44092E-02 Markov E=    -120.550168498221     t=     4530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76710 E=    -120.037165546803     steps=  118 RMS= 0.75448E-02 Markov E=    -120.550412277242     t=     4530.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76711 E=    -119.032190219721     steps=   88 RMS= 0.77797E-02 Markov E=    -120.550412277242     t=     4530.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76712 E=    -120.549788281872     steps=   63 RMS= 0.76225E-02 Markov E=    -120.550412277242     t=     4530.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76713 E=    -120.275462719484     steps=   93 RMS= 0.78301E-02 Markov E=    -120.549788281872     t=     4530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76714 E=    -120.214627173518     steps=   96 RMS= 0.57594E-02 Markov E=    -120.549788281872     t=     4530.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76715 E=    -119.749458602353     steps=   64 RMS= 0.42413E-02 Markov E=    -120.549788281872     t=     4530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76716 E=    -120.219642028403     steps=   58 RMS= 0.58666E-02 Markov E=    -120.549788281872     t=     4530.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76717 E=    -120.550550712460     steps=   69 RMS= 0.40262E-02 Markov E=    -120.549788281872     t=     4530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76718 E=    -119.758606899014     steps=  118 RMS= 0.71396E-02 Markov E=    -120.550550712460     t=     4530.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76719 E=    -120.042091907768     steps=   62 RMS= 0.75748E-02 Markov E=    -120.550550712460     t=     4530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76720 E=    -119.962754738013     steps=   93 RMS= 0.76344E-02 Markov E=    -120.550550712460     t=     4530.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76721 E=    -120.502823908191     steps=   78 RMS= 0.66058E-02 Markov E=    -120.550550712460     t=     4530.5
guidesymopt> initial guidesym value for identity orientation=    -20.60788673    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.91387389    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.91387389     iterations=    10 aa    -0.858447        -2.38172        -1.10828    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07462379     iterations=    12 aa      1.63365         2.52248       -0.693238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.34390799     iterations=    14 aa      1.04100        0.339131         1.83792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72627139     iterations=    13 aa     -2.75212        -1.10298        0.261431E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60691105     iterations=     9 aa     -2.82121        -1.01599       -0.820937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71504697     iterations=    12 aa    -0.673318E-01    0.678231E-01    -1.18697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89693353     iterations=    10 aa      1.21716        -1.11332        -1.48012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.22649496     iterations=    16 aa     0.855987        0.546936       -0.412755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.04322463     iterations=    10 aa     0.183628         2.32993        0.750943    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57799119     iterations=     9 aa      1.19575        -2.61241       -0.403013    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75585091     iterations=    10 aa     0.439089E-02    -1.44386        -1.19546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89693353     iterations=    21 aa     0.799367        -2.35925         2.20303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70228769     iterations=     7 aa    -0.649818         1.54468        0.678062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89693353     iterations=    11 aa     0.781372        -1.71625        -2.05197    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.91387389     iterations=     8 aa     -1.53419        -2.21108        -1.28311    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89693353     iterations=    14 aa     -1.65315        0.551545       -0.760282    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.91387389     iterations=    11 aa    -0.200152        0.929237        -1.05383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51484933     iterations=     7 aa      1.54614        0.400242         2.32753    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73401358     iterations=     7 aa     -1.01035         1.18242        -1.40769    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.91387389     iterations=    12 aa      1.55153         2.61986         1.42850    
guidesymopt> BEST orientation guidesym value     -21.91387389     for aa    -0.2001520864        0.9292368899        -1.053832399     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5028239     RMS=    0.6605825862E-02
guidesymcheck> mean and sd:         0.3442346338        0.2798046775 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3495057969        0.2948690800 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76722 E=    -119.275523292168     steps=   99 RMS= 0.58699E-02 Markov E=    -120.502823908191     t=     4530.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76723 E=    -119.053772867484     steps=  102 RMS= 0.75771E-02 Markov E=    -120.502823908191     t=     4530.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76724 E=    -120.550023682836     steps=   75 RMS= 0.71544E-02 Markov E=    -120.502823908191     t=     4530.7
guidesymopt> initial guidesym value for identity orientation=    -20.62832063    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40049093    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.88180824     iterations=    12 aa      2.28175         1.31403         1.21350    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.13263817     iterations=    15 aa      1.27990       -0.910726         3.03125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83405497     iterations=    14 aa    -0.775677         1.76071        0.855336    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.88180824     iterations=    13 aa     0.333978         1.04424        -2.05113    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83405497     iterations=    10 aa     -1.72100         1.29164         1.49145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.40049093     iterations=    10 aa     -2.30028       -0.453039E-01    0.839609    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13263817     iterations=     6 aa    -0.456650         2.36653         1.01279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94537783     iterations=    10 aa     0.572412         1.61403         1.64082    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.88180824     iterations=    10 aa    -0.844748        -2.40437        -1.11321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53295593     iterations=    10 aa     0.531904       -0.624151         1.39928    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94537783     iterations=    12 aa      1.26001        -1.04739        -1.40505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81603394     iterations=    12 aa    -0.498989       -0.895404       -0.115332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78491656     iterations=    14 aa    -0.709730E-01   -0.113143         2.27759    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.40049093     iterations=    11 aa     -2.32513       -0.543725         1.04344    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.13263817     iterations=    12 aa    -0.747879       -0.584782       -0.250462    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.88180824     iterations=    11 aa     -1.02463       -0.535334         2.28311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78491656     iterations=    14 aa      1.61563         2.63933        0.150582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.40049093     iterations=    14 aa     -1.81029        -2.14889         1.48733    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.88180824     iterations=     8 aa    -0.355930        -2.42702       -0.958536    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94537783     iterations=    14 aa     0.668017        -1.84056        -2.14659    
guidesymopt> BEST orientation guidesym value     -21.88180824     for aa    -0.3559298913        -2.427016168       -0.9585356606     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5500237     RMS=    0.7154406253E-02
guidesymcheck> mean and sd:         0.3593750014        0.3096525682 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3462392975        0.2833599518 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76725 E=    -119.718494239276     steps=  135 RMS= 0.72392E-02 Markov E=    -120.550023682836     t=     4530.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76726 E=    -118.770914221616     steps=   92 RMS= 0.71592E-02 Markov E=    -120.550023682836     t=     4530.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76727 E=    -119.204592699263     steps=  139 RMS= 0.73114E-02 Markov E=    -120.550023682836     t=     4531.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76728 E=    -120.549930651309     steps=   77 RMS= 0.73232E-02 Markov E=    -120.550023682836     t=     4531.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76729 E=    -120.550044834936     steps=   79 RMS= 0.74224E-02 Markov E=    -120.549930651309     t=     4531.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76730 E=    -120.087184132203     steps=   86 RMS= 0.77274E-02 Markov E=    -120.550044834936     t=     4531.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76731 E=    -120.181541577644     steps=   97 RMS= 0.62458E-02 Markov E=    -120.550044834936     t=     4531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76732 E=    -119.317410001464     steps=  135 RMS= 0.74392E-02 Markov E=    -120.550044834936     t=     4531.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76733 E=    -119.304993931673     steps=   79 RMS= 0.56026E-02 Markov E=    -120.550044834936     t=     4531.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76734 E=    -120.340803555954     steps=   56 RMS= 0.75920E-02 Markov E=    -120.550044834936     t=     4531.3
guidesymopt> initial guidesym value for identity orientation=    -20.48011938    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12234245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59351280     iterations=    12 aa      1.10638        -1.24368        0.825711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82327378     iterations=    16 aa    -0.698946         2.66078       -0.364786    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.78541730     iterations=     8 aa     0.652335         1.04100        -2.55126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59731977     iterations=    11 aa     0.310835        0.955233        0.846815E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.78541730     iterations=     8 aa    -0.871268        0.270746        0.801969    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.04190108     iterations=    10 aa     0.890489         2.05635        0.431977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01784248     iterations=     7 aa     -1.29963        -1.70986        0.159016    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66197742     iterations=    17 aa    -0.793401E-01    0.260712         3.17159    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.12234245     iterations=    10 aa     -1.99019        0.801414        0.487297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78334909     iterations=    14 aa     0.380232         1.73840         1.82537    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.78541730     iterations=    10 aa      2.35098        0.980064         1.09110    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59351280     iterations=    13 aa    -0.927394         1.28148        0.688237    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87412757     iterations=    12 aa    -0.434632        -3.20540        0.491823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04190108     iterations=    15 aa      1.36176         1.74129        0.152065    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.78541730     iterations=    13 aa      1.86976         2.15217         1.35244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12234245     iterations=    11 aa     0.722101       -0.741238       -0.936245E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.04190108     iterations=    10 aa      1.22909       -0.940627         3.03186    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87412757     iterations=     8 aa     -2.77243        0.558848        0.158722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01784248     iterations=     9 aa     0.790886        0.612831       -0.229571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.12234245     iterations=     4 aa     -1.97792        -1.85091         1.54121    
guidesymopt> BEST orientation guidesym value     -21.78541730     for aa    -0.8712684948        0.2707462209        0.8019694818     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3408036     RMS=    0.7592017621E-02
guidesymcheck> mean and sd:         0.3231331040        0.2682197764 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3372338234        0.2958155435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76735 E=    -120.549886588474     steps=  114 RMS= 0.75662E-02 Markov E=    -120.340803555954     t=     4531.4
guidesymopt> initial guidesym value for identity orientation=    -20.63403624    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41592867    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77115528     iterations=    20 aa     0.201947E-01    -1.33877        0.886970E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58992394     iterations=     7 aa      1.43586       -0.956357       -0.161072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66680577     iterations=     9 aa    -0.503061        -1.64676        0.207532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54165106     iterations=    11 aa     -1.09896         1.64158        0.158476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.12936316     iterations=    12 aa     -1.41334         2.21205         1.30438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53657411     iterations=     9 aa    -0.649079        0.646732        -1.17740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62848262     iterations=     9 aa     -1.90611         1.27385       -0.718124    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.87685232     iterations=    10 aa     0.550088         1.04452        -2.36320    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66999530     iterations=     8 aa      2.75523       -0.462438        0.248863E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.41592867     iterations=    13 aa      1.10511        0.489170         2.09478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22669474     iterations=    12 aa     0.876751        0.549290       -0.353088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.41592867     iterations=    12 aa     -2.08611        0.720514        0.464937    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94788130     iterations=    14 aa    -0.550402        -1.89015         1.57781    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.87685232     iterations=     8 aa     0.500218        -2.26978       -0.622225    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79604406     iterations=     5 aa    -0.849859E-01    0.665304E-01    -1.04477    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61064305     iterations=    10 aa     -1.35947       -0.114919        0.712884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12936316     iterations=    10 aa      1.30386        -2.85406        -1.49230    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.87685232     iterations=     9 aa    -0.970750        0.462926E-01     1.32656    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58992394     iterations=    13 aa      1.37910         1.72482         1.86010    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.87685232     iterations=    13 aa    -0.691354        0.570539        0.135708    
guidesymopt> BEST orientation guidesym value     -21.87685232     for aa    -0.9707501133        0.4629263321E-01     1.326560268     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5498866     RMS=    0.7566198733E-02
guidesymcheck> mean and sd:         0.3468669338        0.2842817882 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3610782729        0.3135473970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76736 E=    -119.857211756797     steps=  115 RMS= 0.72861E-02 Markov E=    -120.549886588474     t=     4531.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76737 E=    -120.085673078518     steps=  108 RMS= 0.77191E-02 Markov E=    -120.549886588474     t=     4531.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76738 E=    -120.539319052442     steps=   56 RMS= 0.79304E-02 Markov E=    -120.549886588474     t=     4531.6
guidesymopt> initial guidesym value for identity orientation=    -20.59206462    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37766465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.23310297     iterations=    19 aa     0.989038        0.333274       -0.852920    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.08657321     iterations=    19 aa    -0.419617       -0.864141        0.583585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.92620066     iterations=    15 aa      1.36458        0.535050        0.286424    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.23310297     iterations=    13 aa      1.87183        -1.97568         1.50127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08069568     iterations=    22 aa      1.88009         2.38761       -0.726558    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.90861783     iterations=    10 aa      1.20420        -1.91803       -0.270237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75320393     iterations=     9 aa     0.389189        -1.30062        0.468927    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60896539     iterations=    16 aa      1.73071        0.895090        -1.88598    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61886777     iterations=    16 aa    -0.176311        0.367150        -1.65742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51364111     iterations=     7 aa      2.14257         1.31166        -1.67968    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.37766465     iterations=    17 aa     -2.32881       -0.142425        0.829246    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08069568     iterations=    18 aa     -2.57657        -1.31419        0.638512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60896539     iterations=    15 aa     -2.11520       -0.184252         2.14596    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08069568     iterations=    14 aa     -2.74804        0.450651E-01    0.417068    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54980597     iterations=    21 aa     0.568779       -0.621473         1.92504    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47985012     iterations=     8 aa    -0.939109E-01    0.697714         1.85123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60896539     iterations=     7 aa     0.161379E-01     1.56354       -0.289405    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.90861783     iterations=    13 aa    -0.122426        0.952556        -1.27302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66973083     iterations=     7 aa    -0.237134         1.48445        0.975203    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79404709     iterations=    10 aa     0.369797        -1.30153        0.823213    
guidesymopt> BEST orientation guidesym value     -21.90861783     for aa      1.204201049        -1.918032171       -0.2702372869     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5393191     RMS=    0.7930441110E-02
guidesymcheck> mean and sd:         0.3551885610        0.3116499253 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3425340447        0.2865363785 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76739 E=    -120.260481716174     steps=   50 RMS= 0.72849E-02 Markov E=    -120.539319052442     t=     4531.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76740 E=    -120.138084386044     steps=  101 RMS= 0.78455E-02 Markov E=    -120.539319052442     t=     4531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76741 E=    -119.719480254151     steps=   69 RMS= 0.62289E-02 Markov E=    -120.539319052442     t=     4531.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76742 E=    -119.343723663616     steps=  106 RMS= 0.70786E-02 Markov E=    -120.539319052442     t=     4531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76743 E=    -120.539963549789     steps=   87 RMS= 0.77707E-02 Markov E=    -120.539319052442     t=     4531.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76744 E=    -119.162317115161     steps=  130 RMS= 0.65578E-02 Markov E=    -120.539963549789     t=     4532.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76745 E=    -120.550159474531     steps=   76 RMS= 0.61904E-02 Markov E=    -120.539963549789     t=     4532.0
guidesymopt> initial guidesym value for identity orientation=    -20.61760022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.41182907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41182907     iterations=    15 aa     -1.22038         1.83523       -0.296090    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.82246411     iterations=    10 aa     0.945070       -0.902277         2.25888    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68937074     iterations=    11 aa      1.59441        0.286905        -1.53913    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.41182907     iterations=    18 aa     -2.25190        0.281402        0.658163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.88105357     iterations=     7 aa      2.35845        0.992068         1.12834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75298601     iterations=     8 aa    -0.626237        -1.24562       -0.807438    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.23427074     iterations=    14 aa      1.12178       -0.222405E-01    -1.43906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07445841     iterations=    14 aa    -0.459626E-01   -0.547698        -1.86672    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.88105357     iterations=     7 aa    -0.614704        0.651957       -0.933110E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.88105357     iterations=     6 aa     -1.02360       -0.555385         2.30938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.23427074     iterations=     9 aa     0.686233        0.749588        0.990571E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59603577     iterations=     8 aa    -0.253972         1.54916        -1.76289    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.88105357     iterations=    14 aa    -0.517530        -2.42783        -1.01371    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.88105357     iterations=    11 aa     0.715286         1.02632        -2.57237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10071528     iterations=     7 aa    -0.415275       -0.869397        0.575424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.23427074     iterations=    10 aa    -0.675051        -2.07164        0.560651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10071528     iterations=    11 aa     -1.03669       -0.617420E-01    -1.38415    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57810476     iterations=    17 aa     -2.20375        0.162412       -0.172130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57810476     iterations=     7 aa     0.861219        0.419220        0.687902    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.88105357     iterations=    14 aa      1.35479        -1.79839       -0.172774    
guidesymopt> BEST orientation guidesym value     -21.88105357     for aa      1.354786517        -1.798394269       -0.1727735974     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.5501595     RMS=    0.6190384776E-02
guidesymcheck> mean and sd:         0.3596685746        0.3105077848 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3462131334        0.2827603512 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76746 E=    -120.550249800479     steps=  122 RMS= 0.54772E-02 Markov E=    -120.550159474531     t=     4532.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76747 E=    -119.438826801627     steps=   98 RMS= 0.60157E-02 Markov E=    -120.550249800479     t=     4532.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76748 E=    -120.180759099568     steps=  128 RMS= 0.79922E-02 Markov E=    -120.550249800479     t=     4532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76749 E=    -119.428241475900     steps=  143 RMS= 0.64398E-02 Markov E=    -120.550249800479     t=     4532.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76750 E=    -119.961191452229     steps=   78 RMS= 0.77588E-02 Markov E=    -120.550249800479     t=     4532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76751 E=    -120.550455125106     steps=   55 RMS= 0.44714E-02 Markov E=    -120.550249800479     t=     4532.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76752 E=    -119.474064161759     steps=   97 RMS= 0.75511E-02 Markov E=    -120.550455125106     t=     4532.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76753 E=    -119.774922673401     steps=  134 RMS= 0.68611E-02 Markov E=    -120.550455125106     t=     4532.6
guidesymopt> initial guidesym value for identity orientation=    -20.39839280    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11700346    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11700346     iterations=    13 aa     0.209123        -3.13246        0.299813    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.12825219     iterations=     8 aa    -0.998528        0.292472        -2.04101    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19531394     iterations=     8 aa     -2.05026        0.794819        0.400169    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.92206780     iterations=    10 aa    -0.876076       -0.938515         2.87445    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20494673     iterations=     8 aa     0.945784        -2.28029         1.42487    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19531394     iterations=    18 aa      1.06669        0.727002         2.37086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.11700346     iterations=    10 aa     -2.94604       -0.171692        0.155946E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.11700346     iterations=     9 aa    -0.718180        -2.99856        0.286736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73322408     iterations=     7 aa     -1.22180       -0.675016        0.906752    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11700346     iterations=    12 aa     0.780201         3.07800       -0.294321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.12825219     iterations=    14 aa      2.33425        0.442042       -0.634566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.19531394     iterations=    19 aa     0.752781       -0.613333        0.706642E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.19531394     iterations=     7 aa      1.08194        0.153300         1.57377    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.20494673     iterations=    10 aa     -1.64474         2.16332        -1.63398    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41069399     iterations=    10 aa     0.145962       -0.130291         2.61261    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74935219     iterations=    14 aa      1.60262         1.18436        -1.03174    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.19531394     iterations=    13 aa     0.149210         2.36007       -0.986242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.12825219     iterations=    10 aa    -0.492686         2.44351        0.924190    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.92206780     iterations=    14 aa      2.35320         1.19903         1.11013    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86619696     iterations=    22 aa    -0.471778        -2.58315       -0.382733    
guidesymopt> BEST orientation guidesym value     -21.92206780     for aa      2.353200414         1.199031918         1.110126819     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7749227     RMS=    0.6861099643E-02
guidesymcheck> mean and sd:         0.3214997160        0.2668501482 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.1312818611        1.1312818611       -3.4197671891
      20        1.2247953980        1.2247953980       -3.4042173985
guidesymcheck> suggest replacing atom       20 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76754 E=     -119.7742267811 steps=   67 RMS= 0.55902E-02                               t=     4532.6
guidesymcheck> suggest replacing atom       17 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76755 E=     -118.8896999162 steps=  111 RMS= 0.60663E-02                               t=     4532.7
guidesymcheck> mean and sd:         0.3240226833        0.2558011509 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76756 E=    -119.666625087483     steps=  137 RMS= 0.72447E-02 Markov E=    -119.774922673401     t=     4532.8
guidesymopt> initial guidesym value for identity orientation=    -20.07535433    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73025951    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56556774     iterations=     9 aa     -1.57737         1.57087        0.112729E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48614850     iterations=     8 aa     0.756703         1.26342         1.48174    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46271153     iterations=    10 aa      3.00547         1.30289       -0.548644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22022785     iterations=     9 aa     0.756807E-01    -1.95133         1.48063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.73025951     iterations=     9 aa     0.759614        0.604245       -0.149771    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58835293     iterations=    10 aa      1.23224        0.265685         1.47790    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.55349694     iterations=    10 aa      2.00867        -1.07702        0.306973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55938916     iterations=    20 aa      2.18413         2.00192        -1.50102    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70659433     iterations=    18 aa     0.787759       -0.977202         2.50210    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46271153     iterations=     9 aa     -2.82079       -0.464038        0.400765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61913221     iterations=    16 aa    -0.854579         2.10452         1.15549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70659433     iterations=    15 aa    -0.915074       -0.295147        -1.03280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06560462     iterations=    14 aa     0.323747         1.35270        0.385627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70659433     iterations=    14 aa    -0.744593E-01   -0.970969         1.15648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61913221     iterations=     8 aa      1.25921       -0.968325         2.58412    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70659433     iterations=    10 aa    -0.706321E-01   -0.972040         1.16382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73025951     iterations=     9 aa     0.669684        0.701862        0.102195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32533888     iterations=     6 aa    -0.547495        -1.52743         1.82751    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24456849     iterations=     7 aa     -1.47459        0.252689         1.31457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32533888     iterations=    13 aa    -0.477216        -1.58129         1.90411    
guidesymopt> BEST orientation guidesym value     -21.55349694     for aa      2.008666971        -1.077018895        0.3069730732     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6666251     RMS=    0.7244693673E-02
guidesymcheck> mean and sd:         0.3310983412        0.3146378826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5371749195        1.5371749195       -3.6897798247
guidesymcheck> mean and sd:         0.3402341480        0.3129750890 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4854072953        1.7516608104       -3.6590970337
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76757 E=    -118.706712306758     steps=   72 RMS= 0.60284E-02 Markov E=    -119.666625087483     t=     4532.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76758 E=    -119.511992228072     steps=  146 RMS= 0.73264E-02 Markov E=    -119.666625087483     t=     4532.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76759 E=    -119.470477506384     steps=  132 RMS= 0.71602E-02 Markov E=    -119.666625087483     t=     4533.0
guidesymopt> initial guidesym value for identity orientation=    -20.47758237    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85176966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39342237     iterations=     8 aa     -2.37939       -0.227947        -1.62718    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95938911     iterations=     7 aa     -2.07294         1.48339        -1.38482    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.54525597     iterations=    22 aa     0.440239E-01    -2.42459       -0.804449    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.54525597     iterations=    12 aa     -3.27650       -0.790757        -1.28962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96960214     iterations=    19 aa    -0.685205       -0.775588       -0.304546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.89197342     iterations=    18 aa      1.17169        0.225749         1.97921    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95938911     iterations=     9 aa    -0.742223        -2.05274        0.610253    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.54525597     iterations=    12 aa    -0.884755       -0.983205         2.87705    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42577861     iterations=     9 aa    -0.274934         1.54590        0.193345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59770917     iterations=     8 aa      1.96731         1.73310       -0.370860    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.54525597     iterations=    14 aa    -0.984573       -0.433578         2.14679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95938911     iterations=    16 aa    -0.692697         1.21398         2.45230    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72632360     iterations=     9 aa      1.40814       -0.302827       -0.583490    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96960214     iterations=     9 aa     -1.14104       -0.184386        -1.53948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95938911     iterations=     9 aa      1.10809       -0.213368E-01    -1.30521    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92331401     iterations=    18 aa     0.350169E-01    -1.09791        -1.60054    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72632360     iterations=    12 aa    -0.927593        -1.69505         1.32258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95938911     iterations=    19 aa     0.995173        0.321770       -0.707537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97044331     iterations=    11 aa     0.352171         1.12012         1.24897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97044331     iterations=     9 aa      1.10448        0.170349       -0.742216    
guidesymopt> BEST orientation guidesym value     -21.54525597     for aa     0.4402385700E-01    -2.424585485       -0.8044494033     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.4704775     RMS=    0.7160204759E-02
guidesymcheck> mean and sd:         0.3556822764        0.2711110053 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3527099950        0.2762593884 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76760 E=    -119.462587771769     steps=   77 RMS= 0.65658E-02 Markov E=    -119.470477506384     t=     4533.1
guidesymopt> initial guidesym value for identity orientation=    -20.44650143    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82655619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47892662     iterations=    10 aa     -1.65673         1.07097        0.771525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82655619     iterations=     9 aa    -0.451754       -0.872801        0.697202    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82655619     iterations=    13 aa     0.872516        -1.11170         2.70814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40803801     iterations=     9 aa      1.55438       -0.117625       -0.952162    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.36483433     iterations=    11 aa    -0.939787        0.666349E-01     1.21796    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82655619     iterations=    17 aa      1.05370         1.94247        0.405033    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.36483433     iterations=    23 aa    -0.852528        0.293761        0.733870    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94595989     iterations=    13 aa     -2.28126       -0.422903        0.991243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66277296     iterations=    19 aa      1.31983        0.115583         1.19345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90088203     iterations=    11 aa      1.04550       -0.211363         1.37659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66277296     iterations=    10 aa     -1.48103        -2.07493         1.80593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90088203     iterations=    10 aa      1.03273       -0.238070         1.32778    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52256250     iterations=    16 aa    -0.989961E-01    0.172481E-01     2.18378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82655619     iterations=    20 aa    -0.623608       -0.735751        0.282528    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.08802125     iterations=    12 aa     -2.08072       -0.570784       -0.458776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77825221     iterations=     9 aa    -0.862162       -0.448000       -0.821588    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41275599     iterations=     9 aa     0.733976       -0.240064       -0.174960    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54686276     iterations=    21 aa     0.812491        -1.51466        -1.92134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61483644     iterations=     6 aa    -0.374802        -1.38087       -0.614778E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63666508     iterations=    18 aa     -1.61806       -0.945084        -1.58084    
guidesymopt> BEST orientation guidesym value     -21.36483433     for aa    -0.9397867954        0.6663485464E-01     1.217959319     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4625878     RMS=    0.6565833586E-02
guidesymcheck> mean and sd:         0.3829426467        0.3272786858 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7829284462        1.7829284462       -3.1607529404
guidesymcheck> mean and sd:         0.3776454049        0.3024255853 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4458523979        3.2287808441       -3.1607529404
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76761 E=    -119.332280372501     steps=  114 RMS= 0.75788E-02 Markov E=    -119.462587771769     t=     4533.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76762 E=    -119.638919028935     steps=   64 RMS= 0.63837E-02 Markov E=    -119.462587771769     t=     4533.2
guidesymopt> initial guidesym value for identity orientation=    -20.49869592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20146482    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.20146482     iterations=     9 aa     0.287531        -1.04501        -1.05261    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15117400     iterations=    16 aa     -1.33253        0.681963        -2.46033    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71605254     iterations=    17 aa     -1.98435       -0.597781        -1.91288    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43164118     iterations=     8 aa     -2.46659        -1.15211        -1.35104    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59999910     iterations=    13 aa    -0.926872        -3.16081        0.680655E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80532648     iterations=     6 aa     -1.07739        -1.65732         1.15494    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45992858     iterations=    14 aa     0.789728       -0.400547       -0.973893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.15117400     iterations=    24 aa     0.848166        -1.11782         2.23210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.17307195     iterations=    12 aa     0.179437         1.06791         1.27258    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80532648     iterations=    23 aa     0.795632        -1.47075        -2.00601    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.17307195     iterations=    16 aa     0.657241        -2.35941         1.21854    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59999910     iterations=     7 aa     0.240803E-01   -0.157453        0.346766    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.61432292     iterations=    10 aa    -0.875860        -2.37671        -1.12820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.17307195     iterations=     9 aa    -0.273601         1.18303         1.96799    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.61432292     iterations=     8 aa      1.51239        -1.63991       -0.469688E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.61432292     iterations=    10 aa      1.24532        -1.86093       -0.216029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57002564     iterations=     6 aa    -0.523846        -1.56810         2.59898    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71605254     iterations=    19 aa    -0.555389        -1.56264       -0.612261    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03338370     iterations=    13 aa    -0.873927       -0.662486       -0.128183    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58862925     iterations=     6 aa    -0.193655         1.28604       -0.361049    
guidesymopt> BEST orientation guidesym value     -21.61432292     for aa      1.512386680        -1.639907545       -0.4696880547E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6389190     RMS=    0.6383733707E-02
guidesymcheck> mean and sd:         0.3177127007        0.2258918451 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3319947972        0.2563554248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76763 E=    -118.741126544916     steps=  102 RMS= 0.60764E-02 Markov E=    -119.638919028935     t=     4533.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76764 E=    -119.738954634599     steps=  158 RMS= 0.66032E-02 Markov E=    -119.638919028935     t=     4533.4
guidesymopt> initial guidesym value for identity orientation=    -20.31915921    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04287307    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42313088     iterations=     9 aa     0.781969        0.652511        0.170227    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.68675449     iterations=    12 aa    -0.106065         1.01769        -1.29872    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80664707     iterations=     8 aa    -0.740453         1.88481       -0.194467    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68811948     iterations=    13 aa     -1.57603        0.600327         2.15668    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70704029     iterations=    11 aa      1.39649        -1.02439         1.68342    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94390235     iterations=    12 aa     -1.86732       -0.777289        -1.80275    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43515824     iterations=    15 aa     0.244937        0.438944        0.858579    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94390235     iterations=    10 aa      1.00773        -1.37379        0.845475    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.42313088     iterations=     9 aa    -0.302083         1.24904         2.15356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02827742     iterations=    15 aa     -2.50562       -0.492878         1.12875    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.21415779     iterations=    11 aa      1.77459         1.14870       -0.355531    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.68675449     iterations=     9 aa     0.572023E-01     1.06347        -1.58365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21415779     iterations=    10 aa      2.28070        -1.05357        -1.39941    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.68675449     iterations=    12 aa    -0.764677        -2.37193        -1.14822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49213763     iterations=     7 aa     -2.89801        0.405599        0.111410    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.42313088     iterations=    19 aa     0.408129        -2.40114         1.23199    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51510540     iterations=     8 aa     0.992826         1.06012        0.610157    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.94390235     iterations=    12 aa      1.60918        0.856654        -1.77874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67990028     iterations=     8 aa    -0.200540       -0.277841         1.24245    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.21415779     iterations=    11 aa     -1.03302         2.17867         1.26771    
guidesymopt> BEST orientation guidesym value     -21.68675449     for aa    -0.1060651368         1.017694264        -1.298715218     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7389546     RMS=    0.6603178225E-02
guidesymcheck> mean and sd:         0.3474112950        0.2995372813 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.6977565073        1.6977565073       -3.2347390753
guidesymcheck> mean and sd:         0.3260311675        0.2338566046 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76765 E=    -119.724350558537     steps=  116 RMS= 0.75253E-02 Markov E=    -119.738954634599     t=     4533.5
guidesymopt> initial guidesym value for identity orientation=    -20.58997656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08002367    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.10486373     iterations=     8 aa     -1.04544       -0.736776E-01     1.54431    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66095878     iterations=    18 aa     0.475615        0.501320        -1.27395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81946508     iterations=    11 aa     0.303981        -2.12183         2.14236    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.10486373     iterations=    11 aa      1.02848        -1.97697       -0.355389    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08002367     iterations=     9 aa      1.22129        0.511870         1.88758    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.39998220     iterations=    20 aa     0.371540         1.04700         1.10508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62874580     iterations=    11 aa     -2.32788         1.70826        0.503295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.39405687     iterations=    14 aa     0.627435         2.08517        0.472583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.98125556     iterations=    10 aa     0.954521         1.31942        -1.08041    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.10486373     iterations=    15 aa      1.20484        -1.86081       -0.251146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.98193370     iterations=    23 aa     -2.28618        0.111954        0.694297    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.10486373     iterations=    12 aa    -0.376998        -2.38796       -0.999314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98125556     iterations=     8 aa     0.839011         1.36940       -0.962843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98125556     iterations=     9 aa     -1.19037         1.14034         1.17233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61074542     iterations=     9 aa     0.503093E-02     1.53570        0.687019    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.39998220     iterations=    14 aa     -1.79280        -1.08351       -0.891896E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.10486373     iterations=    13 aa      2.14068       -0.699160        0.499866    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82616153     iterations=    13 aa    -0.542449        -1.63418        -1.73921    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.10486373     iterations=    26 aa    -0.225249        0.959458        -1.05190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.39405687     iterations=    13 aa      1.08675       -0.996348         2.68995    
guidesymopt> BEST orientation guidesym value     -22.10486373     for aa    -0.2252489880        0.9594576127        -1.051898673     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7243506     RMS=    0.7525300257E-02
guidesymcheck> mean and sd:         0.3114650068        0.3097981578 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8277984133        1.8277984133       -3.1289104910
guidesymcheck> mean and sd:         0.2916910105        0.2464210188 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.0641447537        1.2443997840       -3.4831838339
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76766 E=    -119.250352805431     steps=  151 RMS= 0.65525E-02 Markov E=    -119.724350558537     t=     4533.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76767 E=    -120.123190198141     steps=  106 RMS= 0.78904E-02 Markov E=    -119.724350558537     t=     4533.7
guidesymopt> initial guidesym value for identity orientation=    -20.41209989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19217761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46277871     iterations=    12 aa      1.28640         1.17137         1.52798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71789866     iterations=    14 aa    -0.826225         1.39089        0.769564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93857327     iterations=    19 aa     0.710271         2.47266        -1.10120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48091457     iterations=     8 aa    -0.916633        -3.02078        0.180076    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19217761     iterations=    13 aa    -0.431331         2.37295         1.02389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56564909     iterations=    12 aa    -0.506946         3.20914        0.139785    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56587931     iterations=    10 aa      2.17663         1.31435        -1.76179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48091457     iterations=    11 aa     0.121504        0.502666E-01     1.72493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73535067     iterations=    18 aa     0.767664        0.581760         2.70580    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19217761     iterations=    18 aa     -1.04419       -0.592857E-02    -1.41874    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.63619119     iterations=    20 aa      1.97680       -0.979846        0.329440    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71789866     iterations=    10 aa      2.17016        0.177586        -2.18894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89497001     iterations=    12 aa     -2.18246       -0.812164       -0.354804    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16729159     iterations=    10 aa     -1.53805        -2.20626        0.823634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.19217761     iterations=    14 aa     -1.07036        0.115775        -1.62302    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.19217761     iterations=     9 aa      2.35038       -0.775521        -1.13240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73535067     iterations=     5 aa    -0.261219       -0.791278        -2.11855    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63619119     iterations=    13 aa    -0.351672        0.921028       -0.834287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.19217761     iterations=     8 aa    -0.365693       -0.903477        0.751230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89497001     iterations=    18 aa     0.944897       -0.270068        -1.83298    
guidesymopt> BEST orientation guidesym value     -21.63619119     for aa    -0.3516719415        0.9210276446       -0.8342866253     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1231902     RMS=    0.7890362570E-02
guidesymcheck> mean and sd:         0.3381194477        0.2790155280 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.3709891725        1.3709891725       -3.0834160748
guidesymcheck> mean and sd:         0.3270804092        0.2467381683 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.1084664149        1.6502984326       -3.4417926531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76768 E=    -119.790947278502     steps=  120 RMS= 0.47873E-02 Markov E=    -120.123190198141     t=     4533.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76769 E=    -119.829235969646     steps=  100 RMS= 0.68499E-02 Markov E=    -120.123190198141     t=     4533.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76770 E=    -119.739014805953     steps=  110 RMS= 0.56311E-02 Markov E=    -120.123190198141     t=     4533.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76771 E=    -119.861758809312     steps=  151 RMS= 0.60976E-02 Markov E=    -120.123190198141     t=     4534.0
guidesymopt> initial guidesym value for identity orientation=    -20.04159091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52422806    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07547175     iterations=     9 aa     -1.36886         2.86106        0.694309E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07547175     iterations=     7 aa     -1.07070         2.98049        0.739141E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.56590237     iterations=    16 aa      1.82804         2.12933         1.41385    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52422806     iterations=    12 aa     0.216724        -1.12178         1.66383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87855277     iterations=     9 aa      1.32403       -0.649847         2.24616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99301367     iterations=    10 aa    -0.406579        0.836188        0.327469    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.56590237     iterations=     8 aa      2.10230         1.61913         1.30907    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.56590237     iterations=    14 aa     0.228621        -2.33001       -0.814857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96684837     iterations=     9 aa      1.29476       -0.291565E-01   -0.977540E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52422806     iterations=     8 aa    -0.870105       -0.520210       -0.555844    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07547175     iterations=    14 aa    -0.499116E-01   -0.302031E-01     1.42278    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.56590237     iterations=    11 aa     -1.24242        -2.33191        -1.29884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45253697     iterations=     6 aa    -0.564003        -2.16575        0.284154    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05161529     iterations=    10 aa     0.488263       -0.474691        -2.26733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47626526     iterations=    11 aa     -2.34523        -1.25215         1.11298    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28053450     iterations=    15 aa     0.521512        0.817716        0.749739    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28053450     iterations=    18 aa    -0.229901         1.15778         2.12626    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45253697     iterations=    10 aa    -0.847760        0.861853         2.34947    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.56590237     iterations=    15 aa     -1.01815       -0.718064         2.39841    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52422806     iterations=    15 aa    -0.994754       -0.318839       -0.971784    
guidesymopt> BEST orientation guidesym value     -21.56590237     for aa      1.828035560         2.129334202         1.413848477     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8617588     RMS=    0.6097619316E-02
guidesymcheck> mean and sd:         0.3133616863        0.2866673320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.1968397123        1.1968397123       -3.3413989592
guidesymcheck> mean and sd:         0.3196996431        0.2970990445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76772 E=    -120.218142130841     steps=   75 RMS= 0.63970E-02 Markov E=    -119.861758809312     t=     4534.1
guidesymopt> initial guidesym value for identity orientation=    -19.88117574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25734376    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06840720     iterations=     9 aa     0.426280         1.69665        0.816209    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.25734376     iterations=    11 aa      2.07448       -0.851896        0.416903    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17339304     iterations=     8 aa     -1.18497       -0.695333         1.36277    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12463887     iterations=    19 aa      1.23134       -0.595602        -1.33999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30373054     iterations=    27 aa     0.278529       -0.929604        -1.08925    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15236592     iterations=    33 aa     -2.43622         1.72473       -0.944846    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30373054     iterations=    14 aa     0.620621         2.44192        -1.12621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25691993     iterations=     8 aa     -1.46082         1.11672         1.39542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53082413     iterations=    11 aa     0.678817        0.532122       -0.239249    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47733324     iterations=    13 aa     -2.12686       -0.286601         1.32847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05302469     iterations=    10 aa      1.43790        -1.03081        -1.71509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12463887     iterations=     8 aa     -1.92750        0.179817       -0.574318    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61157110     iterations=    17 aa     0.178166        -1.13208         1.82654    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06840720     iterations=     7 aa     -1.11101         1.82676         1.86365    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20971875     iterations=    15 aa     -1.40850        -2.93211        0.240452    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61157110     iterations=    11 aa      2.27014       -0.962161        -1.17720    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03412440     iterations=     9 aa      1.48581       -0.470738         1.67400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12463887     iterations=     6 aa     0.920906        -1.32711        -2.16044    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61157110     iterations=    14 aa    -0.875122       -0.449754       -0.452486    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.25734376     iterations=    11 aa     -1.07179       -0.394473         2.04707    
guidesymopt> BEST orientation guidesym value     -21.25734376     for aa    -0.3558428496        0.8891300580       -0.7797216496     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2181421     RMS=    0.6397044959E-02
guidesymcheck> mean and sd:         0.3756776780        0.2798777610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3769875001        0.2920814536 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4584524007        1.9494747090       -3.3301212297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76773 E=    -120.326642907060     steps=   96 RMS= 0.65561E-02 Markov E=    -120.218142130841     t=     4534.2
guidesymopt> initial guidesym value for identity orientation=    -20.07689332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30247379    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29299533     iterations=     6 aa      2.41258        0.246476        -1.95111    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17741433     iterations=     8 aa     -1.75471        -1.31158        0.392947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06486626     iterations=    10 aa    -0.483641         2.56998         2.03676    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91623869     iterations=    11 aa      1.05240        -1.89613       -0.313272    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14035397     iterations=     9 aa     0.813517         1.73599         1.74182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65070878     iterations=    20 aa     0.998112       -0.918164E-01    -1.70776    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30247379     iterations=    25 aa      3.18760       -0.479639       -0.240507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10550637     iterations=     8 aa      1.63104         2.03150       -0.195729    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18293680     iterations=    10 aa     0.487434        -1.17536       -0.381121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65070878     iterations=    17 aa     -1.18911        -1.94041        0.203217    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09206983     iterations=    10 aa     -1.22432        -2.18121       -0.846220    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65070878     iterations=    12 aa     0.969958       -0.941434        -2.89270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65070878     iterations=    16 aa    -0.701807        0.967510         2.50732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60231862     iterations=    13 aa    -0.771490       -0.617447       -0.120438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65070878     iterations=    13 aa     0.304691        0.842466        0.738251    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28235786     iterations=    16 aa    -0.595582       -0.643647        -2.40938    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91623869     iterations=    11 aa      2.31621        0.126865        0.938583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29299533     iterations=     7 aa      1.59582         1.24284        -1.35886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65070878     iterations=    24 aa     -1.81897         2.36964        -1.37428    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.91623869     iterations=    10 aa     -1.14627       -0.514747         2.18291    
guidesymopt> BEST orientation guidesym value     -20.91623869     for aa      2.316213803        0.1268650443        0.9385825108     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3266429     RMS=    0.6556094272E-02
guidesymcheck> mean and sd:         0.4327087014        0.4142538511 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.6772856312        1.6772856312       -3.0206579167
      37        2.4832711709        2.4832711709       -3.7240189483
guidesymcheck> suggest replacing atom       37 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76774 E=     -119.7249264691 steps=   67 RMS= 0.63019E-02                               t=     4534.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76775 E=     -118.9816433764 steps=   62 RMS= 0.77098E-02                               t=     4534.3
guidesymcheck> mean and sd:         0.4256179070        0.3596658659 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.1331668924        3.6663133952       -3.0493540578
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76776 E=    -119.465126914759     steps=   73 RMS= 0.61745E-02 Markov E=    -120.326642907060     t=     4534.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76777 E=    -120.325731865003     steps=   80 RMS= 0.79154E-02 Markov E=    -120.326642907060     t=     4534.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76778 E=    -120.411675697770     steps=   95 RMS= 0.65403E-02 Markov E=    -120.325731865003     t=     4534.4
guidesymopt> initial guidesym value for identity orientation=    -20.03875697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78342507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33645026     iterations=    10 aa     -1.35646       -0.623028        0.539187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47911935     iterations=     8 aa     0.856116        0.808870E-02     1.26679    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78342507     iterations=    14 aa      1.29021       -0.455483        -2.42250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15212429     iterations=     7 aa    -0.560898       -0.403553        0.478655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08534425     iterations=     8 aa      2.36880        0.686810        -1.49767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47911935     iterations=     9 aa     0.578539       -0.548475       -0.183161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38337503     iterations=    10 aa      1.85554        0.988643         1.07348    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96326394     iterations=    11 aa      1.70847        -1.25694        0.182444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47911935     iterations=    15 aa     -1.92719        -2.08196         1.18852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.78342507     iterations=    11 aa    -0.416079        -2.11916        0.410761    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47911935     iterations=     8 aa      1.22618         2.47379        -1.13729    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96326394     iterations=    14 aa    -0.384703        0.980132       -0.743714    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78342507     iterations=    11 aa      1.19301        0.410532E-02    -1.84121    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47911935     iterations=    13 aa     -1.87357         1.41130        0.161621E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38328635     iterations=    12 aa     0.785410         2.43509        -1.28343    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40397088     iterations=     7 aa      1.21339         2.17403        -1.26863    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47911935     iterations=    11 aa     0.712381       -0.365188        0.356368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36504098     iterations=    13 aa     -1.33052        -2.97284        0.309670    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78342507     iterations=     9 aa     0.822662        0.624204       -0.686975    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33764314     iterations=    13 aa      1.26847        -1.50453        -1.30387    
guidesymopt> BEST orientation guidesym value     -20.96326394     for aa      1.708467225        -1.256935070        0.1824437641     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4116757     RMS=    0.6540335709E-02
guidesymcheck> mean and sd:         0.4289749734        0.3872718686 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6475402620        1.6475402620       -3.7129636148
      37        1.8718992848        1.8718992848       -3.3910111561
guidesymcheck> suggest replacing atom       37 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76779 E=     -119.4862142259 steps=   48 RMS= 0.73698E-02                               t=     4534.5
guidesymcheck> suggest replacing atom       49 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76780 E=     -120.4118037085 steps=   36 RMS= 0.71077E-02                               t=     4534.5
guidesymcheck> mean and sd:         0.3908959646        0.3190318930 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3711951724        3.0187354344       -3.7126058143
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76781 E=    -119.100891048002     steps=  109 RMS= 0.64722E-02 Markov E=    -120.411675697770     t=     4534.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76782 E=    -120.412068065670     steps=   57 RMS= 0.51402E-02 Markov E=    -120.411675697770     t=     4534.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76783 E=    -118.375874647997     steps=  102 RMS= 0.73601E-02 Markov E=    -120.412068065670     t=     4534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76784 E=    -120.289524037200     steps=   62 RMS= 0.71756E-02 Markov E=    -120.412068065670     t=     4534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76785 E=    -120.411496033983     steps=   59 RMS= 0.53908E-02 Markov E=    -120.412068065670     t=     4534.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76786 E=    -120.441250915742     steps=  129 RMS= 0.38668E-02 Markov E=    -120.411496033983     t=     4534.8
guidesymopt> initial guidesym value for identity orientation=    -19.81610156    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23366723    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02575178     iterations=    20 aa    -0.851458         1.64741        -1.51291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02575178     iterations=    17 aa     0.553667         1.91735         2.03558    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30153455     iterations=    29 aa     -1.14730         1.07912         2.81283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01158851     iterations=     7 aa      1.75530       -0.380286         2.04434    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48029029     iterations=    22 aa      2.17062       -0.211962        0.810690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99881860     iterations=    11 aa    -0.437443E-01     1.69156        0.365368    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48029029     iterations=    11 aa     -1.06111        0.319137        0.871973    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72461893     iterations=     9 aa    -0.886319       -0.510202       -0.399187    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02328447     iterations=     9 aa      1.07332       -0.722341        0.321957    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15658332     iterations=    10 aa     0.124205       -0.261185         1.98387    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72461893     iterations=    12 aa     -1.15325        0.422967        -1.96099    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48029029     iterations=     7 aa    -0.627349        0.871001       -0.307004    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30153455     iterations=    10 aa     -2.28473        0.194089       -0.966635    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95736361     iterations=    13 aa    -0.219619         1.46435        0.584453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15658332     iterations=    12 aa     0.118349       -0.261752         1.94563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30153455     iterations=    17 aa     -1.96881       -0.865016       -0.418031    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26282339     iterations=    19 aa     0.808284       -0.375430        0.291882    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30153455     iterations=    13 aa      1.13839       -0.800231        -2.44341    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15658332     iterations=    14 aa      2.26358         1.82759       -0.118104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15658332     iterations=     9 aa     -3.21207        0.325290        0.355591    
guidesymopt> BEST orientation guidesym value     -20.72461893     for aa     -1.153251211        0.4229667214        -1.960994253     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4412509     RMS=    0.3866816891E-02
guidesymcheck> mean and sd:         0.4455628922        0.3238125586 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4680080714        0.3460410137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76787 E=    -119.871829540221     steps=  109 RMS= 0.65639E-02 Markov E=    -120.441250915742     t=     4534.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76788 E=    -119.026366743221     steps=  117 RMS= 0.70068E-02 Markov E=    -120.441250915742     t=     4535.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76789 E=    -119.651168468394     steps=  227 RMS= 0.64400E-02 Markov E=    -120.441250915742     t=     4535.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76790 E=    -119.710888823027     steps=  137 RMS= 0.67531E-02 Markov E=    -120.441250915742     t=     4535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76791 E=    -118.756758435755     steps=  115 RMS= 0.51688E-02 Markov E=    -120.441250915742     t=     4535.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76792 E=    -120.363917859023     steps=   54 RMS= 0.56351E-02 Markov E=    -120.441250915742     t=     4535.3
guidesymopt> initial guidesym value for identity orientation=    -19.78245151    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10163988    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13361174     iterations=     8 aa    -0.635605         1.14444        -1.11427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97151814     iterations=    13 aa     0.953382E-01     2.23261         2.21953    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.17723360     iterations=    10 aa    -0.745523         1.27155         2.28056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13844946     iterations=    16 aa     -2.30984        0.659986        -1.11692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01308956     iterations=    12 aa     -2.48260       -0.809105E-01     1.32906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01308956     iterations=     7 aa      1.92369         1.58335        -1.33847    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.72880154     iterations=    14 aa     -1.09916        0.390727E-01    -1.41148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67089972     iterations=    11 aa     0.726884         2.25008         1.32428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17723360     iterations=    20 aa     0.229011         1.15808         1.05426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17723360     iterations=    11 aa      1.77633        -1.93617         1.64325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03157823     iterations=     7 aa     -2.16552        0.690453         1.60149    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72880154     iterations=    11 aa     0.877684E-01    -1.13578         1.64174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97511477     iterations=     8 aa     0.904579         1.38535       -0.551083    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79884679     iterations=    14 aa    -0.656164        0.121913        0.316490    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34719449     iterations=    13 aa     0.891745        0.789101         2.38207    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79884679     iterations=    18 aa      2.14617         1.59013        0.768311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03157823     iterations=    15 aa     -2.10714        0.771369         1.55844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13844946     iterations=    12 aa     0.404284E-01    -2.31101        0.925952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97151814     iterations=    14 aa     0.698813         1.83511         1.85414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13658049     iterations=     7 aa     0.113511         1.65954        -2.17200    
guidesymopt> BEST orientation guidesym value     -20.72880154     for aa     0.8776841812E-01    -1.135784206         1.641741886     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3639179     RMS=    0.5635119275E-02
guidesymcheck> mean and sd:         0.4505694689        0.3456308171 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4494452958        0.3395206933 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.5248743359        1.7452711922       -3.6972174233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76793 E=    -119.183174682053     steps=  122 RMS= 0.74628E-02 Markov E=    -120.363917859023     t=     4535.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76794 E=    -119.379012275854     steps=  102 RMS= 0.77391E-02 Markov E=    -120.363917859023     t=     4535.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76795 E=    -120.136709925356     steps=   69 RMS= 0.70548E-02 Markov E=    -120.363917859023     t=     4535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76796 E=    -120.362581090102     steps=   54 RMS= 0.78012E-02 Markov E=    -120.363917859023     t=     4535.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76797 E=    -119.978077756084     steps=  121 RMS= 0.75404E-02 Markov E=    -120.362581090102     t=     4535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76798 E=    -119.731095294032     steps=   69 RMS= 0.68860E-02 Markov E=    -120.362581090102     t=     4535.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76799 E=    -118.851158540325     steps=  144 RMS= 0.47107E-02 Markov E=    -120.362581090102     t=     4535.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76800 E=    -120.111823558987     steps=  102 RMS= 0.57714E-02 Markov E=    -120.362581090102     t=     4535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76801 E=    -119.426068174882     steps=   62 RMS= 0.72604E-02 Markov E=    -120.362581090102     t=     4535.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76802 E=    -120.291211815821     steps=   89 RMS= 0.55269E-02 Markov E=    -120.362581090102     t=     4535.8
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.78726399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35265268    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35265268     iterations=    17 aa     0.274243         2.38010       -0.834523    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56729947     iterations=    12 aa    -0.567191       -0.870763        0.511129    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35265268     iterations=    10 aa    -0.378243         2.27888       -0.563263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14327737     iterations=     7 aa    -0.127306       -0.772443         1.91832    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56729947     iterations=     9 aa      1.97968        -1.71699        -1.46191    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28102565     iterations=    15 aa    -0.183122        -2.24442        -1.03026    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28102565     iterations=    10 aa     -1.21973       -0.238917         1.72148    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15059986     iterations=     9 aa     -2.14476         1.75783        -1.14064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89059505     iterations=     9 aa      2.21375        0.581922         1.58806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35265268     iterations=    11 aa     0.526765       -0.724371       -0.127922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16153738     iterations=    18 aa      1.13373       -0.325204        -1.90324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25458527     iterations=    10 aa     -1.13929        0.613091       -0.335685    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56729947     iterations=    12 aa     -1.06768        0.986087        -2.56203    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35265268     iterations=    11 aa      1.07170        0.335733         2.16078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08453507     iterations=     7 aa    -0.192347E-01     1.88406        0.900397E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28102565     iterations=     8 aa    -0.360275         1.04933       -0.837778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05101997     iterations=     7 aa     -2.14433         1.50823         1.27282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28102565     iterations=    11 aa     0.167785         1.21839        -1.66195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25423524     iterations=    14 aa     0.162854       -0.121343         1.68223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28102565     iterations=    11 aa      1.32619        -1.59064       -0.124722    
guidesymopt> BEST orientation guidesym value     -20.56729947     for aa     -1.067678281        0.9860870159        -2.562027471     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2912118     RMS=    0.5526929557E-02
guidesymcheck> mean and sd:         0.4654181186        0.3270468733 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4675820216        0.3406544066 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.8704665297        2.0974989417       -3.4092908271
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76803 E=    -119.829045649514     steps=   81 RMS= 0.52682E-02 Markov E=    -120.291211815821     t=     4535.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76804 E=    -119.482964435349     steps=   62 RMS= 0.76260E-02 Markov E=    -120.291211815821     t=     4536.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76805 E=    -120.296819327317     steps=  108 RMS= 0.75825E-02 Markov E=    -120.291211815821     t=     4536.0
guidesymopt> initial guidesym value for identity orientation=    -20.03666996    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47413575    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25927176     iterations=     8 aa     0.241024       -0.261583         2.14572    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70463895     iterations=     7 aa     0.760750        -1.23250         2.53082    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11135778     iterations=    11 aa    -0.388377        -1.91916         1.23080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54134804     iterations=    12 aa     -2.34629        0.226608        0.771029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48062633     iterations=    15 aa     0.176573        0.979702         1.03852    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.70463895     iterations=     9 aa     0.114671         2.27150        0.958985    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25927176     iterations=    12 aa     -2.77062        -1.90714        0.290226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54134804     iterations=    13 aa      1.10843         2.30985        -1.15733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11746547     iterations=     7 aa      1.07923         1.08650       -0.895705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45380891     iterations=    14 aa     -1.74282        0.839601         1.51266    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10508387     iterations=     7 aa     -2.39963        -1.56590       -0.584887    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48062633     iterations=    13 aa    -0.517142         1.07437         2.16154    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60744970     iterations=    11 aa      1.55536         1.73490        0.392608E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26350353     iterations=     7 aa     0.800415        -1.87927        -1.19871    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48062633     iterations=    22 aa      1.03437        0.742458E-01    -1.39030    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60744970     iterations=    16 aa    -0.899585       -0.471817E-02    -1.49475    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60744970     iterations=    16 aa      2.48423       -0.743866       -0.989092    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25927176     iterations=    17 aa    -0.123068       -0.263816       -0.196789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15596050     iterations=    14 aa     -1.03577         1.10745        -1.38069    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26350353     iterations=    10 aa    -0.201182         1.57431        -1.93953    
guidesymopt> BEST orientation guidesym value     -20.70463895     for aa     0.1146711159         2.271499298        0.9589847421     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2968193     RMS=    0.7582454312E-02
guidesymcheck> mean and sd:         0.4696356175        0.3563237940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      13        1.5708024023        1.5708024023       -3.6430006413
guidesymcheck> mean and sd:         0.4585899725        0.3099843437 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76806 E=    -120.071929717761     steps=  140 RMS= 0.75124E-02 Markov E=    -120.296819327317     t=     4536.1
guidesymopt> initial guidesym value for identity orientation=    -20.06262250    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75041464    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33128456     iterations=     7 aa     0.304816       -0.379117       -0.552293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51878177     iterations=     8 aa     -1.75354         1.40474        0.418237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33128456     iterations=    12 aa     0.295924       -0.387592       -0.601501    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37515510     iterations=    12 aa     -2.47445        -1.00883         1.77690    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59540856     iterations=    10 aa     -1.21155       -0.314187        -1.81989    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91913221     iterations=    29 aa     -1.08338        0.157263         1.01135    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33128456     iterations=     7 aa     -1.01753         2.51799       -0.361432    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62408474     iterations=     9 aa      1.79281       -0.355689         1.93321    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36511170     iterations=    16 aa     -1.95815        0.159847        -1.59046    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65054322     iterations=    10 aa     0.468158         2.38851        0.580911    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62408474     iterations=    12 aa    -0.505047         1.61002        0.262021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80731944     iterations=     9 aa     0.329237E-01     1.05222         1.33569    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80731944     iterations=    19 aa      1.04364        0.101520        -1.30470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18208156     iterations=     6 aa      2.26297        -2.12153        0.137348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80731944     iterations=    14 aa     0.872295        -2.31290         1.17025    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62408474     iterations=    10 aa     -2.23023       -0.277613E-01     1.98422    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75041464     iterations=    22 aa     0.985019        0.503276         1.93296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26598729     iterations=     8 aa     -1.39537         1.44607       -0.984881    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80731944     iterations=    16 aa     0.437620        -2.34240         1.01555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65054322     iterations=    13 aa    -0.881293        0.652702E-01    -1.58254    
guidesymopt> BEST orientation guidesym value     -20.91913221     for aa     -1.083382311        0.1572630095         1.011348550     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0719297     RMS=    0.7512380396E-02
guidesymcheck> mean and sd:         0.4372542668        0.3210466048 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4525309764        0.3603316792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.9649484412        2.9851634143       -3.6683311654
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76807 E=    -119.923079245304     steps=   80 RMS= 0.74475E-02 Markov E=    -120.071929717761     t=     4536.2
guidesymopt> initial guidesym value for identity orientation=    -20.51620792    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19832547    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.38167795     iterations=     9 aa      2.10996       -0.451920        0.649236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94456807     iterations=    12 aa    -0.442859         1.74603        0.618265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96061130     iterations=    11 aa      2.05259         1.27090        -1.58737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56960554     iterations=     6 aa     -2.60675        -1.02694        0.111504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.28972453     iterations=    21 aa    -0.216170         1.18474         1.40912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.12272028     iterations=    17 aa    -0.932593        0.475594        -2.24922    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.38167795     iterations=    13 aa      2.13564       -0.372839        0.692905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92098061     iterations=    11 aa    -0.160905       -0.275694       -0.181554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70897686     iterations=     8 aa     -1.24994         1.52843        -1.55434    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.38167795     iterations=    12 aa     -1.13978       -0.940720         2.52421    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.38167795     iterations=    11 aa      1.98792       -0.750622        0.474327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12272028     iterations=    18 aa    -0.892414        0.745164        -2.64543    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.38167795     iterations=    13 aa    -0.984064        0.425800        0.627915    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96061130     iterations=    10 aa    -0.699808        -1.13804        -1.52447    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.29710302     iterations=    10 aa      1.10210        0.174640         1.72029    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.28972453     iterations=    13 aa     0.976418        0.559820       -0.786757    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.12272028     iterations=    12 aa      1.62731         1.65509        0.568163E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41904328     iterations=     9 aa     0.134780         2.00435        -1.83355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58835760     iterations=     8 aa     0.249789        0.245226       -0.688827E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29710302     iterations=     9 aa      1.08425        0.819751         2.56259    
guidesymopt> BEST orientation guidesym value     -21.38167795     for aa    -0.9840643678        0.4258000162        0.6279145950     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9230792     RMS=    0.7447456710E-02
guidesymcheck> mean and sd:         0.4239752137        0.3193369515 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4332247021        0.3379328180 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4892413427        2.6466213342       -3.3580165572
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76808 E=    -119.404545722118     steps=  194 RMS= 0.63687E-02 Markov E=    -119.923079245304     t=     4536.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76809 E=    -120.705065939165     steps=   82 RMS= 0.77144E-02 Markov E=    -119.923079245304     t=     4536.4
guidesymopt> initial guidesym value for identity orientation=    -20.70752777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03326749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.47147828     iterations=    12 aa    -0.337718       -0.827341        0.982770    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.47147828     iterations=    19 aa     0.310466        -1.04051         2.22297    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.29416894     iterations=     8 aa     -2.44418        -1.31879        0.988951    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82575680     iterations=     8 aa    -0.392035        0.524887E-01     2.10560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.89143694     iterations=     8 aa      1.15619       -0.858430        -1.15325    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.67897462     iterations=    14 aa    -0.636763        0.852856       -0.368162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.19339195     iterations=    15 aa     -1.58030        -1.67116       -0.239498E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.30135673     iterations=    13 aa     -1.04564        0.972635         2.45369    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.29416894     iterations=    11 aa     -1.64487         1.79117       -0.302672E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06838370     iterations=    30 aa      1.32852         1.89742        0.727973    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91778212     iterations=    14 aa    -0.982433        -1.36290       -0.249859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.30135673     iterations=    13 aa     0.933620        0.538248       -0.856852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73762014     iterations=     8 aa     0.797403        0.378239        -1.96815    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.29416894     iterations=     6 aa     0.804562        0.643764         2.76537    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76052438     iterations=    10 aa      1.24342         1.90110         1.58068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.29416894     iterations=     7 aa     0.538573         2.57544       -0.811421    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.67897462     iterations=    11 aa     -1.50366        -2.14267        -1.51954    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.67897462     iterations=    13 aa     -1.19277       -0.358887         1.81452    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.47147828     iterations=     9 aa    -0.854473       -0.208091       -0.785887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.47147828     iterations=    10 aa    -0.919704        0.145306E-01    -1.25990    
guidesymopt> BEST orientation guidesym value     -21.67897462     for aa     -1.503664390        -2.142669999        -1.519540206     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7050659     RMS=    0.7714404682E-02
guidesymcheck> mean and sd:         0.3950910990        0.3178783262 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3604614930        1.3604614930       -3.3602101389
guidesymcheck> mean and sd:         0.3921623907        0.3049390250 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76810 E=    -120.491599597165     steps=  126 RMS= 0.49739E-02 Markov E=    -120.705065939165     t=     4536.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76811 E=    -118.508315498016     steps=  148 RMS= 0.77497E-02 Markov E=    -120.705065939165     t=     4536.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76812 E=    -120.704226881115     steps=   96 RMS= 0.74113E-02 Markov E=    -120.705065939165     t=     4536.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76813 E=    -119.425584867281     steps=   88 RMS= 0.76655E-02 Markov E=    -120.704226881115     t=     4536.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76814 E=    -119.690508993745     steps=  103 RMS= 0.78555E-02 Markov E=    -120.704226881115     t=     4536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76815 E=    -120.706091711952     steps=   98 RMS= 0.69474E-02 Markov E=    -120.704226881115     t=     4536.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76816 E=    -120.620876469556     steps=   54 RMS= 0.79259E-02 Markov E=    -120.706091711952     t=     4536.9
guidesymopt> initial guidesym value for identity orientation=    -20.64347934    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47437118    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09008143     iterations=     8 aa     0.390322         2.76582        -1.26464    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.40528204     iterations=    10 aa      1.24335       -0.794864E-01    -1.88655    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81120016     iterations=     8 aa     -1.38587        0.380871         1.89809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81806328     iterations=    14 aa    -0.906358        -1.29835         2.02336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.09008143     iterations=    15 aa     0.800720        0.498805         1.47183    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.40528204     iterations=     7 aa    -0.830371E-01     1.11217         1.17753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.15467368     iterations=    11 aa     0.674254        0.275598         1.63322    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.47437118     iterations=    17 aa      2.03985        -1.91245        -1.33353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.93377141     iterations=    11 aa    -0.432557        -2.20206         1.75588    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09008143     iterations=     6 aa     0.579322        0.942461         2.30997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.40528204     iterations=     8 aa     0.451411        -2.19512        0.906996    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.22676580     iterations=    19 aa    -0.949773        0.882516         2.84876    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00979314     iterations=    10 aa     -1.58959         1.01357         1.44919    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.40528204     iterations=     7 aa      2.02143        -1.67965         1.50127    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.40528204     iterations=     9 aa    -0.174140         1.12139         1.31898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.97467717     iterations=     8 aa     0.936470       -0.857202       -0.248501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96795281     iterations=     7 aa     -1.54867         1.56653        -1.87491    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.47437118     iterations=    10 aa     0.552863        -1.03701         2.36711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96819111     iterations=     7 aa     -1.57179       -0.816862       -0.936582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93377141     iterations=     9 aa    -0.197718         2.39976        -1.93526    
guidesymopt> BEST orientation guidesym value     -21.47437118     for aa      2.039847863        -1.912454779        -1.333526210     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6208765     RMS=    0.7925903897E-02
guidesymcheck> mean and sd:         0.4304180765        0.2925364497 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4371703992        0.3016970122 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      25        1.3997941289        1.7942206460       -3.6941094306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76817 E=    -119.391544925407     steps=  147 RMS= 0.79252E-02 Markov E=    -120.620876469556     t=     4537.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76818 E=    -120.281293757031     steps=  104 RMS= 0.71536E-02 Markov E=    -120.620876469556     t=     4537.0
guidesymopt> initial guidesym value for identity orientation=    -20.71800777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21042825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.98409858     iterations=    14 aa     0.244318        -1.21840       -0.908205    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.16730954     iterations=    13 aa    -0.764854E-01    -1.15196         1.23204    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.13078039     iterations=    15 aa    -0.690965         2.11268       -0.487649    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.18928428     iterations=     9 aa     0.703949        0.743698       -0.322128    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83947640     iterations=     6 aa      1.38284         1.25029       -0.929055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01051454     iterations=    10 aa     -1.25126        -1.32441        0.936848    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65824632     iterations=    18 aa     0.556711        -2.03539        -1.89179    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78113490     iterations=    11 aa    -0.377903        0.230569         1.19591    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.25730824     iterations=    15 aa     -1.12896       -0.783363         2.35532    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.13078039     iterations=    13 aa     -2.24632        0.378249        0.722612    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69062241     iterations=     8 aa    -0.467803        -1.74731       -0.742853    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.25730824     iterations=    13 aa    -0.891228        0.530245        0.342928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.21042825     iterations=    15 aa      2.31934        0.101767       -0.723146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89085870     iterations=     8 aa     -2.11299         1.00629         1.29179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18928428     iterations=    12 aa     -1.39554        -1.60468       -0.159390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60714272     iterations=     9 aa      1.27162        -1.50350        -2.24118    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79780713     iterations=    13 aa      2.25959       -0.174533        -1.58879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09951248     iterations=    10 aa     0.810530        0.394222         2.12982    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18928428     iterations=    10 aa     -2.00436       -0.899410       -0.660087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.13499687     iterations=    12 aa     -2.51375        0.692592        -1.05814    
guidesymopt> BEST orientation guidesym value     -21.25730824     for aa    -0.8912283314        0.5302452746        0.3429277032     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2812938     RMS=    0.7153559315E-02
guidesymcheck> mean and sd:         0.4891417569        0.3339258757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4732719514        0.3093559620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76819 E=    -119.676953612498     steps=   76 RMS= 0.71894E-02 Markov E=    -120.281293757031     t=     4537.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76820 E=    -119.998528606805     steps=  100 RMS= 0.69696E-02 Markov E=    -120.281293757031     t=     4537.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76821 E=    -120.205902504836     steps=  108 RMS= 0.58838E-02 Markov E=    -120.281293757031     t=     4537.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76822 E=    -119.378385113438     steps=   78 RMS= 0.59135E-02 Markov E=    -120.281293757031     t=     4537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76823 E=    -119.280467828044     steps=   85 RMS= 0.76878E-02 Markov E=    -120.281293757031     t=     4537.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76824 E=    -119.865421405231     steps=   71 RMS= 0.65338E-02 Markov E=    -120.281293757031     t=     4537.4
guidesymopt> initial guidesym value for identity orientation=    -20.52627658    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31182720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65506178     iterations=    13 aa    -0.243587         2.17459         1.77051    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.07020554     iterations=    15 aa    -0.500501         2.38094        0.981860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22988141     iterations=    10 aa    -0.336558        0.939703        -1.04155    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10798844     iterations=    14 aa     -2.06134       -0.930066       -0.714640    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.31182720     iterations=    22 aa     -2.35117       -0.112049        0.895401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70588309     iterations=    10 aa      2.80576        -1.37230       -0.379051    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.31182720     iterations=     8 aa     0.314964         2.36681       -0.972072    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69713709     iterations=    12 aa      2.02847        0.842160        0.577323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75645441     iterations=    15 aa     0.203459       -0.760397         2.43793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59883092     iterations=    10 aa     0.229497        -2.17335         1.48067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.22988141     iterations=    15 aa     0.824994         3.05063         1.49700    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.31182720     iterations=    14 aa     -1.86987         1.16841        0.256470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53007454     iterations=     9 aa      1.17166       -0.812762       -0.630687    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.08581450     iterations=    10 aa    -0.536067         2.47427       -0.518649    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31182720     iterations=    13 aa     -1.47502         1.62368       -0.520424E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59883092     iterations=    19 aa    -0.474365         1.60516         2.17909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.07020554     iterations=     9 aa    -0.177381       -0.949218         1.04207    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22988141     iterations=    17 aa      2.12955         1.43136         1.25200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.10798844     iterations=     7 aa      1.15967        0.229219E-01    -1.89287    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08581450     iterations=    10 aa     -1.48510         1.96439       -0.155315    
guidesymopt> BEST orientation guidesym value     -21.31182720     for aa     0.8111913618       -0.5063638045        0.4230247742     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8654214     RMS=    0.6533793434E-02
guidesymcheck> mean and sd:         0.4736889351        0.3613593919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.2532841181        2.2532841181       -3.7997071571
guidesymcheck> mean and sd:         0.4611290327        0.3099039744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5284455618        3.7817296799       -3.7997071571
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76825 E=    -118.985721398251     steps=  101 RMS= 0.61251E-02 Markov E=    -119.865421405231     t=     4537.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76826 E=    -120.177512013958     steps=  113 RMS= 0.65613E-02 Markov E=    -119.865421405231     t=     4537.5
guidesymopt> initial guidesym value for identity orientation=    -20.36491127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90807790    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60385588     iterations=    12 aa     -1.86634        0.461600         1.80894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87746599     iterations=    20 aa    -0.256493        0.823608         1.78751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35136183     iterations=     6 aa     0.660290         1.86210         1.36557    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00733396     iterations=    13 aa     -1.21794        0.422835        0.893805    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47333995     iterations=     9 aa    -0.400312         2.01918        0.278520    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02757668     iterations=    11 aa     -1.16061       -0.354050         1.65870    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59989445     iterations=    10 aa    -0.148831       -0.391792E-01    0.910336E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90807790     iterations=    11 aa      1.94295        -1.88994        -1.36468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90332041     iterations=    10 aa     -2.44535        -1.01811        0.933322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90807790     iterations=    17 aa      1.87321         1.16614       -0.138339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87746599     iterations=    12 aa     -2.42963       -0.580194       -0.624836    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82547508     iterations=    26 aa    -0.793682         1.06639         2.26112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35136183     iterations=    13 aa      1.14845        -1.82043        -1.71769    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.16730414     iterations=     9 aa     -2.31315       -0.651872E-01    0.851417    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90807790     iterations=     9 aa    -0.847097       -0.420363       -0.407315    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59989445     iterations=    11 aa      2.96853       -0.404053       -0.785459E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54133502     iterations=     7 aa    -0.307690       -0.303495E-01     1.57477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59989445     iterations=    10 aa     -1.51891        -2.85636       -0.190626    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60385588     iterations=    10 aa    -0.959056         1.31128        0.805279    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53487757     iterations=    10 aa      2.41292       -0.998244E-01     1.74467    
guidesymopt> BEST orientation guidesym value     -21.16730414     for aa     -2.313151764       -0.6518720246E-01    0.8514170457     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1775120     RMS=    0.6561320097E-02
guidesymcheck> mean and sd:         0.4440713253        0.3645242715 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.5515976665        1.5515976665       -3.7125595458
      49        1.6613340845        1.6613340845       -3.5589093614
guidesymcheck> suggest replacing atom       49 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76827 E=     -118.9585684520 steps=   63 RMS= 0.71807E-02                               t=     4537.6
guidesymcheck> suggest replacing atom       44 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76828 E=     -119.6496570748 steps=   67 RMS= 0.79249E-02                               t=     4537.6
guidesymcheck> mean and sd:         0.4039212356        0.2688813559 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76829 E=    -119.607749360652     steps=   75 RMS= 0.65502E-02 Markov E=    -120.177512013958     t=     4537.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76830 E=    -119.324486714539     steps=   78 RMS= 0.79225E-02 Markov E=    -120.177512013958     t=     4537.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76831 E=    -120.134078518994     steps=   88 RMS= 0.73321E-02 Markov E=    -120.177512013958     t=     4537.8
guidesymopt> initial guidesym value for identity orientation=    -20.47752027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88870818    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95765358     iterations=    12 aa     -1.05905        0.783717        -2.61604    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95817241     iterations=     8 aa     0.412350        0.649725        0.277279    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64781935     iterations=     9 aa      1.13821        -1.25103        -2.17879    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60691982     iterations=    11 aa     -1.19993       -0.530232        0.740304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64781935     iterations=    14 aa    -0.151682        -2.08841         1.32911    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.51279187     iterations=     8 aa    -0.110962        -1.11193        -1.71115    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.95765358     iterations=    11 aa    -0.512949         2.37621         1.00177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82702285     iterations=     7 aa      1.29023       -0.431834        -2.48680    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.95765358     iterations=     8 aa     -1.06408        0.154340        -1.76001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.95765358     iterations=    11 aa     0.842308        -1.01161         2.61328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54729574     iterations=     9 aa      1.88588         2.24552       -0.351329E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.51279187     iterations=    12 aa     0.351125       -0.943670       -0.888840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.99683674     iterations=    11 aa    -0.808239        0.657499       -0.107826    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64540348     iterations=    15 aa    -0.906707E-01    0.207857       -0.780459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75970214     iterations=     9 aa    -0.927601        -1.60505         1.13470    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72319719     iterations=    10 aa      1.85876        -1.94754        0.429405    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95765358     iterations=    16 aa     -1.08726        0.444060        -2.19116    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99683674     iterations=     7 aa     0.153875        -2.27820        -1.00906    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64540348     iterations=    20 aa     -1.32924         3.06691        0.142465    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99683674     iterations=    14 aa     0.741436        -2.05436       -0.708117    
guidesymopt> BEST orientation guidesym value     -21.51279187     for aa    -0.1109615062        -1.111934276        -1.711154789     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1340785     RMS=    0.7332050379E-02
guidesymcheck> mean and sd:         0.3879776961        0.2929930597 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3898625507        0.3076084227 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      36        1.3337363037        1.3812155121       -3.7150573339
      44        1.4868564642        2.3858258195       -3.7273731940
guidesymcheck> suggest replacing atom       44 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76832 E=     -120.1301322920 steps=   79 RMS= 0.78873E-02                               t=     4537.9
guidesymcheck> suggest replacing atom       36 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76833 E=     -119.3555917890 steps=  134 RMS= 0.66057E-02                               t=     4537.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76834 E=    -118.838849953177     steps=   76 RMS= 0.72607E-02 Markov E=    -120.134078518994     t=     4538.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76835 E=    -120.137354533003     steps=  125 RMS= 0.77805E-02 Markov E=    -120.134078518994     t=     4538.0
guidesymopt> initial guidesym value for identity orientation=    -20.53046597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19678471    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.09409232     iterations=    10 aa    -0.165002E-01    -2.24252        0.646887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79243874     iterations=     8 aa    -0.481710        0.311744         1.52568    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.90575765     iterations=     8 aa     -2.34256       -0.684612E-01    0.826566    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03032476     iterations=    16 aa    -0.554896        -1.22595        -1.41420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.19678471     iterations=    20 aa    -0.866883E-01     1.14391        -1.51690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67795353     iterations=     8 aa     0.446043       -0.349610        -1.26086    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.26228546     iterations=    10 aa     0.753160         2.07441        0.427823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62983050     iterations=    12 aa     -1.78008       -0.256371        0.565339    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67394099     iterations=    12 aa     0.812928E-01     1.34078       -0.347688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.03032476     iterations=    10 aa      1.12511         1.82464        -1.21027    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85178341     iterations=     8 aa      1.22835        -1.47889        -1.52379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72527009     iterations=    12 aa     0.659605       -0.514911        -1.21159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50023762     iterations=    12 aa     -1.46425       -0.846674       -0.532786    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.19678471     iterations=    18 aa    -0.198467         1.10008        -1.33449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.16052078     iterations=     7 aa     -1.48486         1.14182        0.350463    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06145634     iterations=    10 aa    -0.349503        0.992397         2.13215    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.90575765     iterations=    16 aa      1.06605        0.366012         1.96402    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66349869     iterations=    11 aa     0.603351        -2.26062        -1.63310    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.26228546     iterations=    10 aa    -0.983504       -0.267963        -1.06123    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62883252     iterations=    10 aa      1.16396         1.71697         2.04435    
guidesymopt> BEST orientation guidesym value     -21.90575765     for aa      1.066046190        0.3660121613         1.964016257     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1373545     RMS=    0.7780503073E-02
guidesymcheck> mean and sd:         0.3429490585        0.3194258088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6777767548        1.6777767548       -3.2137206316
guidesymcheck> mean and sd:         0.3236518479        0.2923549594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.6918789528        2.3019788651       -3.6880825311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76836 E=    -119.260065869971     steps=  173 RMS= 0.67287E-02 Markov E=    -120.137354533003     t=     4538.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76837 E=    -120.460526738568     steps=   82 RMS= 0.51238E-02 Markov E=    -120.137354533003     t=     4538.2
guidesymopt> initial guidesym value for identity orientation=    -20.59676080    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29697408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.20122172     iterations=    11 aa      2.17684        -1.29145        -1.52138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20222263     iterations=     7 aa     -1.46135        -1.68271        0.185690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89848476     iterations=     9 aa     -1.99110        0.363414         2.54479    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87328061     iterations=    10 aa     0.237611       -0.149763         2.71939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.29172389     iterations=    10 aa     0.651810        -1.07497         2.43530    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.29697408     iterations=    11 aa     0.186861E-01     1.18048        -1.55963    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.29697408     iterations=    13 aa    -0.701913        0.782255       -0.221556    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71346387     iterations=     9 aa     0.503157       -0.605340         1.34287    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.16208771     iterations=    23 aa    -0.834760        -1.09069        -2.65059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.29697408     iterations=     7 aa      1.44236        -1.51945       -0.113895    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.16208771     iterations=    10 aa    -0.222552         2.30122       -0.798642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.29697408     iterations=    17 aa     -1.09850       -0.982884         2.52955    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89848476     iterations=    10 aa     -2.32095        0.263803        -1.83577    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -22.16208771     iterations=    14 aa     -1.87683         1.14225        0.219180    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.16208771     iterations=    16 aa     0.552365       -0.785197       -0.399580    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20222263     iterations=     9 aa     0.754439        0.526755       -0.143066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88497795     iterations=    14 aa    -0.222234         1.68413       -0.100523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20122172     iterations=     8 aa      2.20418        -1.17173        -1.48591    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93935371     iterations=    14 aa     0.298313         2.10173         1.72610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.29172389     iterations=     9 aa    -0.676006       -0.642270       -0.186784E-01
guidesymopt> BEST orientation guidesym value     -22.16208771     for aa     -1.876830857         1.142250829        0.2191795424     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4605267     RMS=    0.5123842246E-02
guidesymcheck> mean and sd:         0.3046077913        0.2842904898 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.3204105014        1.3204105014       -3.6103230005
      44        1.5789313646        1.5789313646       -3.7719811645
guidesymcheck> suggest replacing atom       44 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76838 E=     -118.5832723747 steps=   63 RMS= 0.79995E-02                               t=     4538.3
guidesymcheck> suggest replacing atom       45 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76839 E=     -119.4193078604 steps=   62 RMS= 0.51404E-02                               t=     4538.3
guidesymcheck> mean and sd:         0.3153998923        0.2986244459 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.3745147165        1.9293372368       -3.4518812643
       6        1.5161234095        2.1276961940       -2.9783915796
guidesymcheck> suggest replacing atom        6 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76840 E=     -119.7848408837 steps=   61 RMS= 0.66272E-02                               t=     4538.4
guidesymcheck> suggest replacing atom       49 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76841 E=     -118.9786526374 steps=   60 RMS= 0.62861E-02                               t=     4538.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76842 E=    -119.277180766124     steps=  106 RMS= 0.65998E-02 Markov E=    -120.460526738568     t=     4538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76843 E=    -119.646964596200     steps=   64 RMS= 0.67919E-02 Markov E=    -120.460526738568     t=     4538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76844 E=    -120.459609881717     steps=   49 RMS= 0.63908E-02 Markov E=    -120.460526738568     t=     4538.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76845 E=    -119.511706089872     steps=  141 RMS= 0.66218E-02 Markov E=    -120.460526738568     t=     4538.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76846 E=    -120.459658226861     steps=   71 RMS= 0.60646E-02 Markov E=    -120.460526738568     t=     4538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76847 E=    -120.163100849757     steps=   66 RMS= 0.79491E-02 Markov E=    -120.459658226861     t=     4538.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76848 E=    -120.125580716558     steps=   88 RMS= 0.70935E-02 Markov E=    -120.459658226861     t=     4538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76849 E=    -120.242261284036     steps=  103 RMS= 0.76170E-02 Markov E=    -120.459658226861     t=     4538.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76850 E=    -120.085983834810     steps=  101 RMS= 0.73869E-02 Markov E=    -120.459658226861     t=     4538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76851 E=    -119.140700204090     steps=  105 RMS= 0.79706E-02 Markov E=    -120.459658226861     t=     4538.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76852 E=    -120.460523820162     steps=   68 RMS= 0.49844E-02 Markov E=    -120.459658226861     t=     4539.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76853 E=    -120.433167229560     steps=  179 RMS= 0.74419E-02 Markov E=    -120.460523820162     t=     4539.1
guidesymopt> initial guidesym value for identity orientation=    -20.33517222    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32126978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73183719     iterations=     6 aa      1.45133       -0.124476        -1.30451    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.27197030     iterations=    16 aa     -1.85925         1.35352        0.105916    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.82670440     iterations=    18 aa     0.484754E-01    -1.42943       -0.273485    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85965286     iterations=    18 aa     -2.05000       -0.297550E-01    -1.82322    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92627879     iterations=    11 aa     0.422636       -0.866715         1.70522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57062755     iterations=    12 aa    -0.838512        -1.01724         2.22474    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70550884     iterations=     9 aa      1.59430       -0.816081       -0.776416    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85233528     iterations=    11 aa     -1.08149        0.484958E-01    -1.20050    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55336181     iterations=    12 aa    -0.281369        0.228898        0.568612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87566238     iterations=    14 aa    -0.179420         2.28366        0.975285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86475215     iterations=     7 aa     -1.63140       -0.934884        -1.14105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.27197030     iterations=     8 aa     -2.44222       -0.468037        0.889337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.01261420     iterations=    14 aa     -1.15192       -0.244578         1.98107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62877548     iterations=     8 aa     -3.07812       -0.161768       -0.992848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87793749     iterations=    14 aa    -0.564361        -2.19472        0.612063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86475215     iterations=    14 aa      1.56015        0.489961        -1.62907    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87793749     iterations=    23 aa     0.702696        -2.37571         1.12689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85233528     iterations=     8 aa      2.09345        0.536332       -0.427164    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01261420     iterations=    10 aa    -0.715705        -2.29064        -1.05890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87793749     iterations=     7 aa     0.342347        0.914259        0.829422    
guidesymopt> BEST orientation guidesym value     -21.32126978     for aa     -2.391622861       -0.1201815957        0.9851623317     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.4331672     RMS=    0.7441885209E-02
guidesymcheck> mean and sd:         0.4660693676        0.4134023291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.7865845736        1.7865845736       -3.7472194878
guidesymcheck> mean and sd:         0.4609646837        0.3821278544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76854 E=    -120.687577971144     steps=   84 RMS= 0.68951E-02 Markov E=    -120.433167229560     t=     4539.2
guidesymopt> initial guidesym value for identity orientation=    -20.41275585    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14861682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07109330     iterations=    12 aa     0.144867         2.26151        0.780613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52185362     iterations=    12 aa      1.67445         1.01449         1.45956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.93509537     iterations=    19 aa     -2.15457         1.70319        -1.38210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02066927     iterations=    12 aa    -0.924373        -2.26275        -1.17995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56993704     iterations=     9 aa      2.90461       -0.465906E-01    0.427421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02066927     iterations=    12 aa     0.901041         1.05053        -2.53936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02066927     iterations=    12 aa    -0.859257        0.519684        0.562258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.93509537     iterations=    11 aa      1.22691        -2.25902         1.22727    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02066927     iterations=    12 aa     0.289559         1.11414        -1.76502    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69468772     iterations=    13 aa      1.09754        -1.68554        -1.39682    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74740633     iterations=    16 aa    -0.455943        0.122982        -2.43859    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89821576     iterations=    13 aa    -0.637669E-01     1.09175         1.88775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.74740633     iterations=     9 aa    -0.156805       -0.327620        0.299832    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74740633     iterations=    11 aa    -0.413974       -0.304567E-01    -1.77672    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93509537     iterations=     6 aa    -0.509103        -2.20938        0.565357    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89821576     iterations=    13 aa     -1.93020        -1.09983       -0.903703E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58589761     iterations=    11 aa     -2.86416        0.395057        0.140042    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55524044     iterations=     9 aa      1.09722        -1.33166        -1.09980    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.07109330     iterations=    12 aa    -0.716837       -0.679125       -0.980374E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40956955     iterations=     8 aa     -2.16499        -1.87026       -0.298974    
guidesymopt> BEST orientation guidesym value     -21.14861682     for aa     -2.420366895       -0.1281988484        0.7738010612     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6875780     RMS=    0.6895148715E-02
guidesymcheck> mean and sd:         0.4560714924        0.3444713833 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      35        1.5438069106        1.5438069106       -3.5895284311
      44        1.8786039232        1.8786039232       -3.7397980111
guidesymcheck> suggest replacing atom       44 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76855 E=     -120.0737131822 steps=  102 RMS= 0.63899E-02                               t=     4539.3
guidesymcheck> suggest replacing atom       35 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76856 E=     -119.6758188778 steps=   66 RMS= 0.77422E-02                               t=     4539.3
guidesymcheck> mean and sd:         0.4331436717        0.2857853260 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.5397908141        2.5088566403       -3.6775183401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76857 E=    -119.703392551910     steps=  102 RMS= 0.58465E-02 Markov E=    -120.687577971144     t=     4539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76858 E=    -120.238113006279     steps=  108 RMS= 0.69857E-02 Markov E=    -120.687577971144     t=     4539.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76859 E=    -120.848700620335     steps=   94 RMS= 0.74569E-02 Markov E=    -120.687577971144     t=     4539.5
guidesymopt> initial guidesym value for identity orientation=    -20.38011842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21063259    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03705140     iterations=     8 aa     -1.27110        -1.87276        0.175434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.03705140     iterations=    11 aa     -1.00263         3.12549        -1.36378    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.03705140     iterations=    12 aa     -2.43876        0.561145        -1.01921    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.03705140     iterations=     7 aa     0.823429        0.375229       -0.713392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57138167     iterations=    13 aa     0.469495       -0.798902        -1.31004    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46045713     iterations=    12 aa     0.760502        0.780370         1.69952    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.16681894     iterations=    11 aa     -2.29903        0.229691        0.906794    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31235616     iterations=     8 aa     0.314368       -0.391579E-01    -1.83770    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59042540     iterations=    21 aa      2.22469         1.56917       -0.243531    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00657118     iterations=    15 aa     -1.14186        0.145651        -1.67886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59042540     iterations=    18 aa    -0.519059       -0.324633E-01    -1.88032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61863863     iterations=     8 aa    -0.928155       -0.415151         2.56720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72782057     iterations=     9 aa      1.56632        0.437034        -1.68954    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94250357     iterations=     7 aa      1.94497       -0.962612        0.416340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66925825     iterations=    11 aa    -0.759153        -1.43008         1.70990    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94250357     iterations=    28 aa     -1.30116        -2.18685        -1.33671    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.16681894     iterations=    12 aa     0.640023       -0.751711        0.955861E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31235616     iterations=     9 aa     0.316948       -0.535941E-01    -1.92408    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65087889     iterations=    17 aa      1.39203        -1.23554        -1.48978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31235616     iterations=    13 aa     0.318552       -0.639817E-01    -1.98492    
guidesymopt> BEST orientation guidesym value     -21.21063259     for aa     -1.526335233         1.677984027       -0.6743726504E-01 acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.8487006     RMS=    0.7456926497E-02
guidesymcheck> mean and sd:         0.4632999624        0.3795706244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1076741023        2.1076741023       -3.6884673664
guidesymcheck> mean and sd:         0.4454198025        0.3513330071 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8775819345        2.9929696018       -3.7418516947
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76860 E=    -120.160051059826     steps=   78 RMS= 0.73642E-02 Markov E=    -120.848700620335     t=     4539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76861 E=    -119.955585615965     steps=   65 RMS= 0.72273E-02 Markov E=    -120.848700620335     t=     4539.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76862 E=    -120.558644416613     steps=  134 RMS= 0.63729E-02 Markov E=    -120.848700620335     t=     4539.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.99860174    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91285875    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06775370     iterations=     8 aa      1.07826        0.288073         1.89959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54932818     iterations=    11 aa     0.934757        -2.71149       -0.126300    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06775370     iterations=    22 aa     -1.52163         1.59469       -0.342043E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47877031     iterations=    11 aa     0.578273        0.715033        -2.44844    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78026875     iterations=     9 aa    -0.708100        -2.30551        -1.28453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32954205     iterations=    16 aa     0.963439E-02   -0.296210        -2.47543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47877031     iterations=    12 aa     -3.21324       -0.557949        -1.06569    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06775370     iterations=    10 aa    -0.323564         2.27768       -0.706521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78026875     iterations=    13 aa     -1.08319        0.199822        0.958327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48496732     iterations=     8 aa     0.567155        -2.13622        -1.79819    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80622477     iterations=    10 aa    -0.843330        0.539614        0.410881    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06775370     iterations=    10 aa     0.351738         2.38226       -0.984341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47877031     iterations=    12 aa    -0.523562        0.463188        0.452595    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70465231     iterations=    14 aa     -1.47478        0.919814         2.06758    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70465231     iterations=     7 aa     0.875841         1.08067       -0.684001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51901094     iterations=     6 aa     0.767082         1.90735        -1.41489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80622477     iterations=    14 aa     0.934389        -1.96231       -0.384926    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.06775370     iterations=    26 aa     0.887466E-01     2.36068       -0.883053    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97238242     iterations=    15 aa     0.977039       -0.481373        -2.00447    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.97238242     iterations=     7 aa     0.777748        0.451551       -0.197117    
guidesymopt> BEST orientation guidesym value     -21.06775370     for aa     -1.521634805         1.594688761       -0.3420433433E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5586444     RMS=    0.6372878008E-02
guidesymcheck> mean and sd:         0.4314594851        0.3194247731 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4620303524        1.4620303524       -3.2310277616
guidesymcheck> mean and sd:         0.4554329946        0.3434150430 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5032955613        2.2413789054       -3.7120917764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76863 E=    -120.466668837004     steps=   84 RMS= 0.72766E-02 Markov E=    -120.558644416613     t=     4539.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76864 E=    -119.781920885301     steps=   72 RMS= 0.39125E-02 Markov E=    -120.558644416613     t=     4539.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76865 E=    -120.289081161034     steps=  136 RMS= 0.70982E-02 Markov E=    -120.558644416613     t=     4539.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76866 E=    -120.471133917186     steps=   83 RMS= 0.77891E-02 Markov E=    -120.558644416613     t=     4539.9
guidesymopt> initial guidesym value for identity orientation=    -19.99551879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67878706    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.17525656     iterations=    11 aa     0.969015       -0.296152        -1.71844    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63919994     iterations=    17 aa      1.47969        -2.07343        -1.53882    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35124686     iterations=    22 aa      1.76092        0.454083        0.294159    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06519468     iterations=    10 aa     0.612775       -0.700427       -0.782362E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06519468     iterations=    21 aa    -0.239095        -1.06025        -1.80167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31204179     iterations=    11 aa     -2.21768         2.54792        0.157297E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22661819     iterations=     8 aa     -1.94073        0.176470         1.09538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31204179     iterations=    14 aa     -3.24252       -0.395524       -0.312649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53742993     iterations=     6 aa      1.18140        0.864677        -1.18486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46598094     iterations=    17 aa     0.136721         1.60615        0.283953    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46598094     iterations=    10 aa      1.78219       -0.910802         2.02733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50654317     iterations=    14 aa      1.27373        -1.75120       -0.442251    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17525656     iterations=     9 aa     0.757160        0.453986       -0.169760    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36912506     iterations=    15 aa      1.26668        0.771191         1.65722    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19379443     iterations=     8 aa     -2.68669        0.316212       -0.135042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.06519468     iterations=    10 aa    -0.316456        -1.06568        -1.92075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58147382     iterations=     9 aa     -1.39294         2.17049         1.86110    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.17525656     iterations=    11 aa      1.01698        -2.46982         1.22398    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.17525656     iterations=    13 aa     0.209312        0.934722         1.33797    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36912506     iterations=    14 aa    -0.194817        -1.61527        -2.07172    
guidesymopt> BEST orientation guidesym value     -21.17525656     for aa     0.2093121316        0.9347215270         1.337974406     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4711339     RMS=    0.7789058790E-02
guidesymcheck> mean and sd:         0.4363447983        0.3838706721 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      51        1.5892644874        1.5892644874       -3.3445855882
      44        1.7828571626        1.7828571626       -3.2026518518
guidesymcheck> suggest replacing atom       44 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76867 E=     -119.8587783994 steps=   96 RMS= 0.69302E-02                               t=     4540.0
guidesymcheck> suggest replacing atom       51 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76868 E=     -119.9343737910 steps=   81 RMS= 0.71467E-02                               t=     4540.1
guidesymcheck> mean and sd:         0.4260461823        0.3614723994 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.0003284095        3.5895928970       -3.1529527446
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76869 E=    -120.231850988521     steps=  117 RMS= 0.60413E-02 Markov E=    -120.471133917186     t=     4540.1
guidesymopt> initial guidesym value for identity orientation=    -20.11798244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40240273    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48360547     iterations=    11 aa      1.47077         1.35159        0.907927    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02023027     iterations=    10 aa    -0.428801        -1.21276       -0.277124    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79597367     iterations=     7 aa      2.59142        0.997811E-01   -0.844335    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79597367     iterations=    14 aa    -0.208624       -0.730031        0.532330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06250745     iterations=     9 aa    -0.344074       -0.693549E-02    -2.04901    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79597367     iterations=    12 aa     0.369346         2.39783        0.376197    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58528140     iterations=     9 aa     -1.02766       -0.765991         2.37036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39127252     iterations=    10 aa    -0.460764        0.928447       -0.123482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03529877     iterations=    10 aa      1.24825         1.40686        -1.67473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54311683     iterations=    10 aa    -0.606262        -2.15506        0.477460    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08045644     iterations=     8 aa     -2.79584       -0.597567       -0.631972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14076513     iterations=    13 aa     -2.19861         1.28624        0.476006    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08562483     iterations=    10 aa     0.728398         2.02509       -0.435357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47245587     iterations=    11 aa     0.100893         1.39214        0.382677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14076513     iterations=     4 aa    -0.533733       -0.635254        -2.22333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09355998     iterations=     8 aa     -1.64459         1.93850        0.483879    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.79597367     iterations=    18 aa    -0.512033         2.46187        0.683777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28911188     iterations=    22 aa    -0.709060        -1.21967        -1.25343    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58528140     iterations=    13 aa    -0.169690         1.03590        -1.33852    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34794331     iterations=     8 aa     -1.11686       -0.559231       -0.612614E-02
guidesymopt> BEST orientation guidesym value     -20.79597367     for aa     0.3693455190         2.397831614        0.3761973743     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2318510     RMS=    0.6041339890E-02
guidesymcheck> mean and sd:         0.5309290160        0.4813205231 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.6324901777        2.6324901777       -3.3841285272
guidesymcheck> mean and sd:         0.4869214213        0.3876038228 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7224244045        4.3549145821       -3.3841285272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76870 E=    -120.161651364690     steps=   66 RMS= 0.55108E-02 Markov E=    -120.231850988521     t=     4540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76871 E=    -119.121049325253     steps=   89 RMS= 0.70904E-02 Markov E=    -120.231850988521     t=     4540.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76872 E=    -119.191988365889     steps=  137 RMS= 0.70497E-02 Markov E=    -120.231850988521     t=     4540.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76873 E=    -120.619430510139     steps=   93 RMS= 0.66644E-02 Markov E=    -120.231850988521     t=     4540.4
guidesymopt> initial guidesym value for identity orientation=    -19.97902804    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41171543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26265795     iterations=     8 aa    -0.865962       -0.576103         2.84084    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74445073     iterations=    16 aa     0.912704        0.173442E-01    -1.08105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10409553     iterations=     8 aa      1.17205         2.64226        0.151927E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35768592     iterations=     6 aa     0.858688         1.87443       -0.931229    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.74445073     iterations=    22 aa     0.873626        0.164440       -0.770176    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37253924     iterations=    20 aa      3.58391        0.516863        -1.07371    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22785841     iterations=    16 aa    -0.837734        -2.88159       -0.286006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23707835     iterations=    11 aa     -2.05879        0.692611        -1.40747    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74445073     iterations=    11 aa     0.758201        -2.53175         1.16366    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22372178     iterations=     9 aa     -2.66716        -1.41078        0.275296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53829578     iterations=     9 aa     -1.30567         1.05269        -1.15500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41171543     iterations=    11 aa     -1.22948        -2.42825        -1.41249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30435951     iterations=    15 aa      1.07077        0.909412        -1.05962    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19763297     iterations=     7 aa    -0.198004         2.79835        -1.02204    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.79548447     iterations=    18 aa    -0.590325         2.48712        0.730869    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41171543     iterations=    21 aa     -1.09967        -2.45087        -1.38719    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53829578     iterations=     9 aa     -1.50860        0.482802       -0.589910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13665385     iterations=     7 aa     -2.24149       -0.793466         2.05502    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13785648     iterations=     8 aa     0.981089E-01    0.356462         1.26393    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53829578     iterations=    10 aa    -0.277782         2.12142        -2.17191    
guidesymopt> BEST orientation guidesym value     -20.79548447     for aa    -0.5903252636         2.487118211        0.7308693755     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6194305     RMS=    0.6664414567E-02
guidesymcheck> mean and sd:         0.4852667031        0.4492290417 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.9333949379        1.9333949379       -3.5964374539
guidesymcheck> mean and sd:         0.4919356777        0.4602943501 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76874 E=    -120.377147453042     steps=  138 RMS= 0.72353E-02 Markov E=    -120.619430510139     t=     4540.5
guidesymopt> initial guidesym value for identity orientation=    -19.75311896    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06972006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.19660880     iterations=    13 aa    -0.461194        -1.75092       -0.108830    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00992187     iterations=    11 aa      1.13618         1.58230        -1.42855    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.24739451     iterations=    16 aa    -0.113375        -2.13466         1.32390    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34885364     iterations=    11 aa     0.136835         2.10415        -1.50258    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54927572     iterations=    14 aa    -0.807672       -0.687361E-01    -1.67436    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34885364     iterations=     9 aa    -0.182012        -1.63035        -1.89867    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88426844     iterations=    10 aa     0.299985       -0.993970E-01    -2.57509    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34885364     iterations=     7 aa      1.06924       -0.814916       -0.223029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08201254     iterations=    16 aa     -2.02138       -0.366721       -0.786800    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15197767     iterations=    13 aa    -0.522688E-01    -1.41992        0.752100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42924221     iterations=     9 aa      1.00306       -0.317816        0.878938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34043839     iterations=    11 aa     0.919180        0.119890        -1.02479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24739451     iterations=    14 aa    -0.136485         1.53795         1.94643    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56124515     iterations=     8 aa    -0.163890       -0.957374        0.934065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25599373     iterations=    13 aa    -0.657239        0.561198        0.386753    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28472226     iterations=    24 aa      2.38441        0.371549         1.03137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10769436     iterations=    10 aa      1.65897        -1.74523       -0.283187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31456520     iterations=    17 aa      1.02417        -1.28515        -1.55632    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08201254     iterations=    11 aa     -2.07378       -0.189436       -0.894609    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34438851     iterations=    11 aa     -2.12414         1.48403        -1.09210    
guidesymopt> BEST orientation guidesym value     -20.56124515     for aa    -0.1638898328       -0.9573739468        0.9340652315     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3771475     RMS=    0.7235251970E-02
guidesymcheck> mean and sd:         0.4705507460        0.3510647322 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6052088394        1.6052088394       -3.4926528771
guidesymcheck> mean and sd:         0.5123247346        0.4444839018 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.2950058480        3.9002146874       -3.4926528771
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76875 E=    -119.903745460788     steps=   74 RMS= 0.76732E-02 Markov E=    -120.377147453042     t=     4540.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76876 E=    -120.063632756658     steps=  136 RMS= 0.74348E-02 Markov E=    -120.377147453042     t=     4540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76877 E=    -119.590868410681     steps=   63 RMS= 0.63170E-02 Markov E=    -120.377147453042     t=     4540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76878 E=    -120.377319929774     steps=   93 RMS= 0.61463E-02 Markov E=    -120.377147453042     t=     4540.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76879 E=    -119.394959055743     steps=  121 RMS= 0.57535E-02 Markov E=    -120.377319929774     t=     4540.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76880 E=    -120.377591567021     steps=   74 RMS= 0.65734E-02 Markov E=    -120.377319929774     t=     4540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76881 E=    -119.779130403672     steps=  132 RMS= 0.61778E-02 Markov E=    -120.377591567021     t=     4540.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76882 E=    -120.413162464910     steps=   81 RMS= 0.64120E-02 Markov E=    -120.377591567021     t=     4541.0
guidesymopt> initial guidesym value for identity orientation=    -19.81235283    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46696205    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51914332     iterations=    10 aa    -0.117921         1.36806        0.635977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78041025     iterations=    12 aa     0.286478       -0.977771         1.85261    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78041025     iterations=    12 aa    -0.689324       -0.533516       -0.371514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46023693     iterations=    12 aa      1.95678         2.22563         1.20602    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51914332     iterations=     9 aa     0.150700        -1.82252        0.532298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03994827     iterations=    14 aa      2.32792         1.51150       -0.954349    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62369635     iterations=    20 aa    -0.454907        -2.25442        0.716827    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12063844     iterations=     9 aa    -0.379087       -0.880308E-01     2.15619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12063844     iterations=    12 aa     -1.40671        -2.64269       -0.446142    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46696205     iterations=     7 aa     -1.10965       -0.153297         2.15399    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.78041025     iterations=     8 aa     0.718110         2.19573        0.413698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91739108     iterations=     8 aa     -1.97391       -0.555057        -1.95112    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27326535     iterations=     9 aa    -0.891205         1.65629        0.209012    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41657432     iterations=    15 aa      1.70068        0.339353        0.138893    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46023693     iterations=    18 aa     -3.12811       -0.974115        -1.19163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46023693     iterations=    10 aa    -0.495601        0.596897       -0.151797    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27665978     iterations=    13 aa     -2.58237         1.32514        0.772594E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62369635     iterations=    14 aa     -1.94713        -1.04825       -0.243316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46696205     iterations=     9 aa      2.39725       -0.366014        0.899193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41657432     iterations=    19 aa    -0.698536        -1.48873         1.65738    
guidesymopt> BEST orientation guidesym value     -20.78041025     for aa    -0.6893241367       -0.5335155231       -0.3715144404     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4131625     RMS=    0.6412008637E-02
guidesymcheck> mean and sd:         0.4672471845        0.3693724437 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5924601798        1.5924601798       -2.9567014617
guidesymcheck> mean and sd:         0.4748397947        0.3750223305 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76883 E=    -120.398456252721     steps=   72 RMS= 0.79659E-02 Markov E=    -120.413162464910     t=     4541.1
guidesymopt> initial guidesym value for identity orientation=    -19.85520484    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68807115    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59763892     iterations=     8 aa      1.56211        -1.43596         1.51197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45949203     iterations=    10 aa     -1.95279        -1.82325        -1.26684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09634697     iterations=     7 aa    -0.771287         1.37463        -2.43821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13786500     iterations=    15 aa     -2.38255         1.83770       -0.318652    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19702012     iterations=    10 aa      2.77894       -0.641417        0.279290    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.81511873     iterations=    10 aa     -1.96581         1.98670         1.26894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48493559     iterations=    12 aa    -0.762541         1.59682        -1.95659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48493559     iterations=    11 aa    -0.325486        -2.62953        -2.20188    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57941543     iterations=    10 aa     -1.81442        0.504174        0.404298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29884379     iterations=    11 aa     -1.79343        -1.70016         1.10051    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42017596     iterations=     8 aa    -0.699807        0.349794        0.595367    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89283273     iterations=     8 aa    -0.636138E-01    -1.10804        -1.54259    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30438619     iterations=    11 aa     0.161023        0.622075        -1.45068    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89283273     iterations=    21 aa     -1.16591         1.82138       -0.257145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57941543     iterations=    11 aa     -1.59645        -1.74650         1.73110    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45949203     iterations=    11 aa      1.47246        -1.69489        0.192003    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42828016     iterations=    20 aa     -1.00203       -0.329262E-01     1.57242    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42828016     iterations=    12 aa     0.579942         1.01315        -2.33258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48493559     iterations=    18 aa     -1.09514         1.17087        -1.50459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27173985     iterations=    14 aa     -1.59059        -2.71373        0.365570    
guidesymopt> BEST orientation guidesym value     -20.89283273     for aa     -1.165909390         1.821377124       -0.2571446885     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3984563     RMS=    0.7965865078E-02
guidesymcheck> mean and sd:         0.4408795264        0.3151974607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.4211520814        1.4211520814       -3.1597380423
guidesymcheck> mean and sd:         0.4556447549        0.4269984873 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        3.1442112561        4.5653633375       -3.1597380423
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76884 E=    -119.374457951111     steps=   90 RMS= 0.74474E-02 Markov E=    -120.398456252721     t=     4541.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76885 E=    -120.130503775059     steps=   99 RMS= 0.78708E-02 Markov E=    -120.398456252721     t=     4541.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76886 E=    -120.592814881697     steps=   90 RMS= 0.73967E-02 Markov E=    -120.398456252721     t=     4541.3
guidesymopt> initial guidesym value for identity orientation=    -19.87916466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74030764    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16835353     iterations=    19 aa     -2.57888         1.23690        0.590588E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28776007     iterations=     8 aa    -0.575930        -2.84612       -0.208492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35409044     iterations=    15 aa    -0.769608         1.33474        -1.78958    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11998229     iterations=    10 aa      1.00848        -1.90771        0.357279    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11998229     iterations=     7 aa     -1.35713        0.429752E-01     2.41528    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62699069     iterations=    10 aa     -2.15985       -0.663147       -0.490733    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26185247     iterations=    10 aa     0.754375E-01    -1.33133        0.921527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66867711     iterations=    12 aa    -0.448784        0.783832       -0.100246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15297821     iterations=    14 aa    -0.133405        -1.78407        -2.10237    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74030764     iterations=    15 aa    -0.317741         2.40585        0.783878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72611661     iterations=    17 aa     -2.14526        0.510536        0.605335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56714285     iterations=    11 aa     -3.19556         1.13048        0.886469    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84263558     iterations=     9 aa      2.61505         1.38760       -0.273203    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74030764     iterations=    16 aa     0.437798       -0.941800         2.02875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42591972     iterations=    11 aa     -1.93163       -0.693699         1.20001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84263558     iterations=    10 aa    -0.116430       -0.223010       -0.448498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36424942     iterations=     7 aa      1.16264       -0.402687         1.56786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13060855     iterations=    10 aa     -2.13166        0.626825       -0.191929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28776007     iterations=    17 aa     0.999321         3.19141        0.279001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72611661     iterations=    13 aa      1.01589       -0.241843        0.960312    
guidesymopt> BEST orientation guidesym value     -20.74030764     for aa     0.5312945377         2.266802946        0.4398141988     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5928149     RMS=    0.7396725078E-02
guidesymcheck> mean and sd:         0.5034763192        0.4322218811 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.9172541501        1.9172541501       -2.9934605367
       6        2.3119356652        2.3119356652       -3.4218621155
guidesymcheck> suggest replacing atom        6 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76887 E=     -119.4920174577 steps=   97 RMS= 0.74364E-02                               t=     4541.3
guidesymcheck> suggest replacing atom        3 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76888 E=     -119.6098642271 steps=   86 RMS= 0.78436E-02                               t=     4541.4
guidesymcheck> mean and sd:         0.4498479490        0.3127546464 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76889 E=    -119.384374919618     steps=  104 RMS= 0.74453E-02 Markov E=    -120.592814881697     t=     4541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76890 E=    -119.873954406290     steps=  100 RMS= 0.48517E-02 Markov E=    -120.592814881697     t=     4541.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76891 E=    -119.275932659707     steps=   81 RMS= 0.66596E-02 Markov E=    -120.592814881697     t=     4541.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76892 E=    -120.575691819838     steps=   90 RMS= 0.77602E-02 Markov E=    -120.592814881697     t=     4541.6
guidesymopt> initial guidesym value for identity orientation=    -20.07432544    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83153911    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67623250     iterations=    13 aa      1.20477        0.608503        -1.28114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.79439487     iterations=    15 aa      1.71188         2.25772         1.68289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58710063     iterations=    10 aa     -1.36727        -1.51833        -2.69089    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29081915     iterations=     8 aa      1.46440        -1.44480        -1.61222    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36127616     iterations=     8 aa    -0.182767        0.144764         1.38292    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26149694     iterations=    21 aa    -0.148575         1.41945        0.440303E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83153911     iterations=     8 aa     -1.93483        -1.09436       -0.247166    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56965620     iterations=    23 aa    -0.872492         1.81322        -1.70809    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09913984     iterations=    10 aa     0.978329         2.05599        0.215100    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79439487     iterations=    12 aa    -0.485535        -2.24133        -1.14833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33823992     iterations=    11 aa    -0.940187       -0.568452        0.263852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28666302     iterations=    19 aa      1.77489        0.551524         1.72404    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28111731     iterations=    10 aa     0.223107         1.13039         2.80593    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59008827     iterations=    12 aa      1.00901        -1.98776       -0.143058E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28111731     iterations=     5 aa     -2.24296        0.770226       -0.187844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28111731     iterations=    15 aa     -1.81506        -1.78080        0.824348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19689740     iterations=    10 aa    -0.359843         2.41939       -0.150534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23744554     iterations=    11 aa     -2.25664       -0.772263        -2.01638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64735256     iterations=    12 aa    -0.859100       -0.653210E-01     1.91283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42803026     iterations=    10 aa      2.02132        0.308340        0.615051    
guidesymopt> BEST orientation guidesym value     -21.09913984     for aa     0.9783286317         2.055989456        0.2150995743     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5756918     RMS=    0.7760197746E-02
guidesymcheck> mean and sd:         0.4700445746        0.4151904832 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.3593383464        2.3593383464       -3.2647937960
guidesymcheck> mean and sd:         0.4556258345        0.3687648593 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7720209021        4.1313592485       -3.2647937960
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76893 E=    -120.356112309200     steps=   64 RMS= 0.76745E-02 Markov E=    -120.575691819838     t=     4541.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76894 E=    -120.576031524312     steps=   60 RMS= 0.67430E-02 Markov E=    -120.575691819838     t=     4541.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76895 E=    -120.575638997405     steps=   63 RMS= 0.63816E-02 Markov E=    -120.576031524312     t=     4541.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76896 E=    -120.612153063654     steps=   74 RMS= 0.54339E-02 Markov E=    -120.575638997405     t=     4541.8
guidesymopt> initial guidesym value for identity orientation=    -19.94429824    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73264781    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.94479229     iterations=    11 aa    -0.194821E-01     2.36596        0.653686    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23645832     iterations=    13 aa     -1.86113         1.50608       -0.546810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.94085204     iterations=    11 aa      1.00143        0.124305        -1.13590    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27552370     iterations=    15 aa     -1.61231       -0.530041        -1.93076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16981875     iterations=     8 aa      1.77767        0.734199       -0.635988    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94085204     iterations=    10 aa    -0.743385         1.10124         2.55517    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35886440     iterations=    10 aa    -0.156381        0.240248        0.496917    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33825013     iterations=    11 aa     -1.09178        0.290525        -1.19226    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49877974     iterations=     8 aa     -1.53883        -2.33097       -0.690310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94085204     iterations=    13 aa      1.07644       -0.534195        -2.17889    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61203107     iterations=    17 aa    -0.188312         2.06730        -1.23898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64281909     iterations=    19 aa     -1.32754        -1.38069       -0.630596    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.94479229     iterations=    18 aa      1.43495         1.76615       -0.531179E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73264781     iterations=    21 aa    -0.859314        0.401806         1.03473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23574309     iterations=     7 aa     0.449365         1.22342        0.559908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85534420     iterations=     8 aa     -1.22673         1.75177       -0.230207    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16981875     iterations=     6 aa    -0.468903        -1.20256        0.587046    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85534420     iterations=    10 aa     0.752768E-01    -1.09952        -1.33882    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73264781     iterations=    20 aa     0.375603        -2.24496       -0.440262    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94479229     iterations=    21 aa      2.03142         1.11474       -0.453745    
guidesymopt> BEST orientation guidesym value     -20.94479229     for aa    -0.1948207189E-01     2.365962137        0.6536856969     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6121531     RMS=    0.5433925115E-02
guidesymcheck> mean and sd:         0.4556505081        0.3588906231 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8767087737        1.8767087737       -3.2017333858
guidesymcheck> mean and sd:         0.4710381264        0.3543397393 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76897 E=    -120.610002184438     steps=   59 RMS= 0.78393E-02 Markov E=    -120.612153063654     t=     4541.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76898 E=    -120.433049163946     steps=   90 RMS= 0.61989E-02 Markov E=    -120.610002184438     t=     4541.9
guidesymopt> initial guidesym value for identity orientation=    -19.93444427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67659186    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64014677     iterations=    19 aa     -1.95091       -0.343626         1.00473    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80573429     iterations=     8 aa      1.10992         2.04470        0.105584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75506347     iterations=    21 aa     -1.58006         1.45227       -0.107209E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20429588     iterations=     9 aa      1.13688         2.81770       -0.344598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67659186     iterations=    25 aa     0.878541        -1.98522       -0.453469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17912499     iterations=     7 aa     0.538209        0.377147         2.31260    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17382761     iterations=    12 aa      2.81121       -0.889093        0.347976    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67659186     iterations=    10 aa     -1.14091       -0.219483         1.72444    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65371843     iterations=     8 aa    -0.620910        0.516680        0.190779    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27874179     iterations=    11 aa     -1.05629       -0.384227        0.129222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67659186     iterations=    14 aa      1.18872        -1.78813       -0.257225    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77796513     iterations=    10 aa     0.824650        0.523824       -0.229832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55432710     iterations=    11 aa    -0.382776E-02     1.32610        0.499067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13163409     iterations=    10 aa     0.379402         1.16975         2.51561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65371843     iterations=    11 aa    -0.496867        -2.49354       -0.896273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37940567     iterations=     9 aa    -0.680959        -1.45899         1.87423    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71747888     iterations=    13 aa      2.31437       -0.342501E-01   -0.976645    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80573429     iterations=    11 aa    -0.570030       -0.590846       -0.311677    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11942250     iterations=     9 aa      1.56565       -0.199174         2.20568    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64014677     iterations=    12 aa     -1.85425        -1.08116         1.43438    
guidesymopt> BEST orientation guidesym value     -20.80573429     for aa      1.109919748         2.044701297        0.1055844643     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4330492     RMS=    0.6198896007E-02
guidesymcheck> mean and sd:         0.4957181619        0.3761978781 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5034820927        0.4156079023 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.8408358622        2.8500047441       -3.7724782533
      42        1.9261706471        2.7153270075       -3.4251047056
guidesymcheck> suggest replacing atom       42 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76899 E=     -118.9836233744 steps=  124 RMS= 0.68231E-02                               t=     4542.0
guidesymcheck> suggest replacing atom       22 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76900 E=     -120.5648856660 steps=   94 RMS= 0.79679E-02                               t=     4542.1
guidesymcheck> new minimum improves the energy from     -120.4330492     to     -120.5648857    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76901 E=    -120.565383608285     steps=   98 RMS= 0.59059E-02 Markov E=    -120.564885665978     t=     4542.2
guidesymopt> initial guidesym value for identity orientation=    -20.08363614    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40627068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35704427     iterations=     9 aa      1.59503       -0.778334        -1.21024    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15677625     iterations=    11 aa     0.775405        0.194224        0.901568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36301655     iterations=    13 aa    -0.959018E-01    0.216858       -0.422816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29966611     iterations=    10 aa     0.275062       -0.749129E-01    0.831047    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57115109     iterations=    11 aa     -1.38635        0.852798         2.35778    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.57115109     iterations=    10 aa      1.24859        0.456858        -1.44940    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.03529231     iterations=    16 aa     0.580121       -0.903079         2.32449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72115784     iterations=    12 aa    -0.168614        -2.32618        0.787243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36301655     iterations=     6 aa      2.72687         1.44830        0.361415    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14257682     iterations=     9 aa      1.58945         2.12017       -0.754657    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16003240     iterations=    12 aa     0.474173        -1.27916       -0.612010    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57843683     iterations=    12 aa     0.874629        -1.89067       -0.607598    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54376329     iterations=    10 aa      1.78135       -0.129725       -0.300691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54376329     iterations=    16 aa     -1.25491       -0.581384        0.499383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12540130     iterations=    13 aa    -0.499974        -1.34190       -0.760098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34979466     iterations=     8 aa     0.516796         2.19422        -1.47836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54376329     iterations=    11 aa      1.22535         1.45619         1.03821    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39587303     iterations=    22 aa     0.329998       -0.675659       -0.942380    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.03529231     iterations=    14 aa      2.13354        -2.01314        -1.28290    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60447350     iterations=     8 aa     -1.35102       -0.394215        -1.37260    
guidesymopt> BEST orientation guidesym value     -21.03529231     for aa      2.133536039        -2.013139262        -1.282899375     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5653836     RMS=    0.5905883638E-02
guidesymcheck> mean and sd:         0.4658062138        0.4459284246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.7137587632        2.7137587632       -3.1317356342
guidesymcheck> mean and sd:         0.4406906275        0.3630797027 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76902 E=    -118.632142563339     steps=  126 RMS= 0.75103E-02 Markov E=    -120.565383608285     t=     4542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76903 E=    -118.732280410557     steps=   99 RMS= 0.77696E-02 Markov E=    -120.565383608285     t=     4542.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76904 E=    -120.152998517274     steps=  112 RMS= 0.63773E-02 Markov E=    -120.565383608285     t=     4542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76905 E=    -120.565433666712     steps=   52 RMS= 0.75934E-02 Markov E=    -120.565383608285     t=     4542.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76906 E=    -119.221435855675     steps=   81 RMS= 0.71354E-02 Markov E=    -120.565433666712     t=     4542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76907 E=    -119.523624702594     steps=   69 RMS= 0.67366E-02 Markov E=    -120.565433666712     t=     4542.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76908 E=    -119.442753797869     steps=   97 RMS= 0.72134E-02 Markov E=    -120.565433666712     t=     4542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76909 E=    -119.831151513675     steps=   78 RMS= 0.71842E-02 Markov E=    -120.565433666712     t=     4542.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76910 E=    -119.330773484240     steps=  102 RMS= 0.74460E-02 Markov E=    -120.565433666712     t=     4542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76911 E=    -120.025740537720     steps=  114 RMS= 0.69137E-02 Markov E=    -120.565433666712     t=     4542.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76912 E=    -120.507380963064     steps=  110 RMS= 0.72718E-02 Markov E=    -120.565433666712     t=     4542.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76913 E=    -120.611546864307     steps=   97 RMS= 0.75428E-02 Markov E=    -120.565433666712     t=     4542.9
guidesymopt> initial guidesym value for identity orientation=    -19.72245499    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39345054    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52417062     iterations=     9 aa      1.22954        0.254645        -1.70219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39345054     iterations=    13 aa    -0.119690         1.24590        -1.64816    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17508588     iterations=    13 aa    -0.605613         2.43303       -0.220412    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35509814     iterations=    18 aa     0.316537        -1.17998         1.76793    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91234251     iterations=    12 aa     -2.16142         1.35418         1.39665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33589079     iterations=     9 aa    -0.992143       -0.301262E-01    -1.49061    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10156437     iterations=     9 aa    -0.412417         2.70946       -0.971797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35757716     iterations=    12 aa     -1.16354         1.12409        -1.41620    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43450781     iterations=    10 aa     -1.09806        0.439045E-01     1.24287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10156437     iterations=    14 aa     0.436693        0.841938         2.41703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27471423     iterations=    10 aa      2.16417        0.595308       -0.270052    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52417062     iterations=     7 aa    -0.669722         1.06574         1.71572    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35509814     iterations=    18 aa      1.39740         1.56033       -0.458393E-02
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39599081     iterations=    13 aa    -0.307571         2.19844       -0.505059    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07338032     iterations=     6 aa     0.710053        0.587595         2.62111    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45424182     iterations=    12 aa     -1.33891       -0.460672         1.85273    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92679250     iterations=    16 aa     0.544541         2.91132       -0.388239    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35757716     iterations=    15 aa     -1.02614        -1.18075         1.19485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45424182     iterations=    12 aa      1.39587        -1.37246       -0.423521E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39599081     iterations=     8 aa     -2.15547        0.724702        0.731890    
guidesymopt> BEST orientation guidesym value     -20.52417062     for aa      1.229542378        0.2546445971        -1.702186713     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6115469     RMS=    0.7542760957E-02
guidesymcheck> mean and sd:         0.5320896323        0.5310928640 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        2.7602629744        2.7602629744       -3.5148901228
      48        2.9211485795        2.9211485795       -3.6616493250
guidesymcheck> suggest replacing atom       48 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76914 E=     -119.0896297991 steps=  107 RMS= 0.73118E-02                               t=     4543.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76915 E=     -119.1025620897 steps=  104 RMS= 0.72798E-02                               t=     4543.0
guidesymcheck> mean and sd:         0.5004694945        0.4194737088 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        2.1823364274        5.1034850069       -3.9015138529
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76916 E=    -119.437518404027     steps=  139 RMS= 0.77171E-02 Markov E=    -120.611546864307     t=     4543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76917 E=    -118.813134987270     steps=  102 RMS= 0.58287E-02 Markov E=    -120.611546864307     t=     4543.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76918 E=    -119.225865520986     steps=  102 RMS= 0.76047E-02 Markov E=    -120.611546864307     t=     4543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76919 E=    -120.611540850286     steps=   60 RMS= 0.74413E-02 Markov E=    -120.611546864307     t=     4543.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76920 E=    -120.612498023811     steps=   87 RMS= 0.52906E-02 Markov E=    -120.611540850286     t=     4543.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76921 E=    -120.612348498564     steps=   62 RMS= 0.78148E-02 Markov E=    -120.612498023811     t=     4543.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76922 E=    -119.448551138171     steps=   98 RMS= 0.70653E-02 Markov E=    -120.612348498564     t=     4543.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76923 E=    -119.151942628563     steps=  117 RMS= 0.70067E-02 Markov E=    -120.612348498564     t=     4543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76924 E=    -119.883199325548     steps=   89 RMS= 0.76796E-02 Markov E=    -120.612348498564     t=     4543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76925 E=    -120.297261675000     steps=   62 RMS= 0.66132E-02 Markov E=    -120.612348498564     t=     4543.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76926 E=    -119.930906290716     steps=  107 RMS= 0.73323E-02 Markov E=    -120.612348498564     t=     4543.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76927 E=    -119.652637559636     steps=  100 RMS= 0.67062E-02 Markov E=    -120.612348498564     t=     4543.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76928 E=    -120.453163431667     steps=   50 RMS= 0.76531E-02 Markov E=    -120.612348498564     t=     4543.7
guidesymopt> initial guidesym value for identity orientation=    -19.69438936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47910589    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44038428     iterations=     5 aa      1.10595        -1.96344         1.09998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28180815     iterations=    21 aa      2.32135         1.56485        -1.50341    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47910589     iterations=    13 aa     -1.06691        0.787715E-01     1.20161    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94295410     iterations=     9 aa     0.249863        -2.82229        0.432057    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91436398     iterations=     8 aa    -0.524985        -1.25906       -0.523458    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44038428     iterations=     8 aa     -2.43075        0.277131        -1.42363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16491942     iterations=     8 aa    -0.281957        -1.85137         2.03906    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47910589     iterations=    22 aa     -1.04756        0.141150         1.09298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28650272     iterations=    17 aa     -2.24152        0.424982        0.600339    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01163600     iterations=    16 aa     0.798001         2.53962       -0.669133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12959501     iterations=     6 aa    -0.168274        0.254177        0.107341    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47910589     iterations=    11 aa    -0.236351         1.03291        -1.11593    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.47910589     iterations=    12 aa     -1.07711       -0.874253         2.51126    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28180815     iterations=    12 aa     -1.67719         1.37657        0.291038    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82434789     iterations=     5 aa     -1.44287        0.921039        -1.62146    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.47764414     iterations=    19 aa     0.865591E-01   -0.904942         1.35205    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.47910589     iterations=    18 aa     0.629040        -2.12031       -0.629715    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.47910589     iterations=    16 aa      1.73171         2.22585         1.53508    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91436398     iterations=    16 aa      2.23058        0.333086        -1.74778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01163600     iterations=     7 aa    -0.464419       -0.654396        -2.29027    
guidesymopt> BEST orientation guidesym value     -20.47910589     for aa     -1.077107559       -0.8742531709         2.511259119     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4531634     RMS=    0.7653118836E-02
guidesymcheck> mean and sd:         0.5057781893        0.3522271881 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5892733332        1.5892733332       -3.4282008965
guidesymcheck> mean and sd:         0.4811397404        0.3126415743 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.6364446136        2.1955466987       -3.3090988650
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76929 E=    -120.453303191833     steps=   81 RMS= 0.60910E-02 Markov E=    -120.453163431667     t=     4543.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76930 E=    -120.330861899430     steps=  109 RMS= 0.74303E-02 Markov E=    -120.453303191833     t=     4543.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76931 E=    -119.861594243334     steps=  111 RMS= 0.64223E-02 Markov E=    -120.453303191833     t=     4543.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76932 E=    -119.054689741361     steps=  122 RMS= 0.59859E-02 Markov E=    -120.453303191833     t=     4544.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76933 E=    -120.388897667863     steps=  105 RMS= 0.58987E-02 Markov E=    -120.453303191833     t=     4544.0
guidesymopt> initial guidesym value for identity orientation=    -19.70942083    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59159234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16066405     iterations=    10 aa    -0.649153         2.09647        -2.07131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90064628     iterations=     8 aa      1.45134         1.66561       -0.499929    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54426412     iterations=    10 aa    -0.969367       -0.543201E-01    -1.60122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54797496     iterations=    17 aa     0.561395         1.20945        -2.26896    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16066405     iterations=     7 aa     0.650368        -1.95078        -2.15647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08366896     iterations=    10 aa     0.666407       -0.183614       -0.564866E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.75971801     iterations=     8 aa    -0.506386        -1.15939         1.21284    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77941634     iterations=     8 aa      2.93007        0.811692E-01    0.584203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54426412     iterations=    15 aa     -2.79710         1.22265         1.36172    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24262400     iterations=     8 aa    -0.438693E-01    -1.06211        -1.71563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97598481     iterations=    12 aa     0.963795E-01     2.70978       -0.366199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54426412     iterations=    11 aa    -0.996652        0.330476E-01    -1.76409    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08366896     iterations=    14 aa    -0.119025       -0.987172        -2.74219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38179205     iterations=     9 aa      1.99724        -1.91687         1.44587    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54797496     iterations=    15 aa     -1.15785       -0.458134         1.97761    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15195576     iterations=     8 aa      1.78053        0.902530        -1.73876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75971801     iterations=     8 aa    -0.716669       -0.983368        0.835243    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03459736     iterations=    14 aa     -2.31423        0.987621        0.204861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90064628     iterations=     6 aa      1.14958       -0.632918         2.40760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24262400     iterations=    18 aa     0.795124       -0.476346        0.257480    
guidesymopt> BEST orientation guidesym value     -20.59159234     for aa      1.007139684        0.6637459491       -0.6526070006     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3888977     RMS=    0.5898689226E-02
guidesymcheck> mean and sd:         0.4639856273        0.3878667933 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.6952436422        1.6952436422       -3.3456358048
      48        1.8929119204        1.8929119204       -3.6699051819
guidesymcheck> suggest replacing atom       48 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76934 E=     -118.6792112300 steps=  182 RMS= 0.70495E-02                               t=     4544.2
guidesymcheck> suggest replacing atom       10 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76935 E=     -119.7794897290 steps=  108 RMS= 0.62016E-02                               t=     4544.3
guidesymcheck> mean and sd:         0.4566853949        0.3239538980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76936 E=    -119.709329165870     steps=  142 RMS= 0.76514E-02 Markov E=    -120.388897667863     t=     4544.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76937 E=    -119.214085905193     steps=   85 RMS= 0.61436E-02 Markov E=    -120.388897667863     t=     4544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76938 E=    -119.984511031006     steps=   67 RMS= 0.69556E-02 Markov E=    -120.388897667863     t=     4544.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76939 E=    -119.747835384253     steps=  147 RMS= 0.75888E-02 Markov E=    -120.388897667863     t=     4544.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76940 E=    -119.026777477040     steps=   96 RMS= 0.78839E-02 Markov E=    -120.388897667863     t=     4544.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76941 E=    -119.698942649708     steps=  111 RMS= 0.79786E-02 Markov E=    -120.388897667863     t=     4544.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76942 E=    -120.822902600310     steps=  101 RMS= 0.70794E-02 Markov E=    -120.388897667863     t=     4544.7
guidesymopt> initial guidesym value for identity orientation=    -19.96333750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93906347    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70966302     iterations=    17 aa     0.777541       -0.471096        0.249961    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70966302     iterations=    14 aa     -1.94416        -1.93308         1.32749    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16995220     iterations=     8 aa     0.483153E-01    0.130143        -1.72863    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26041427     iterations=     9 aa     0.205662       -0.858541        -2.12835    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28655416     iterations=    13 aa      1.05503        -1.52893        -1.32305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84654732     iterations=     9 aa     0.552879        0.840829        0.451972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21288344     iterations=     9 aa     0.245217        -1.22985        0.428554    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70966302     iterations=    14 aa     0.827106       -0.390521        0.442593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16995220     iterations=    12 aa    -0.412971E-01    -3.03413       -0.927817E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53471111     iterations=    15 aa    -0.409885       -0.793825        0.383658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13539288     iterations=     7 aa     0.274643        -1.70662       -0.781720    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93906347     iterations=     9 aa     -1.06546         1.02404         2.42595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99950848     iterations=     7 aa    -0.110259         1.45524       -0.210047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16995220     iterations=    15 aa     0.413376        -2.99875       -0.674614E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20901633     iterations=     8 aa    -0.574701        0.496995         2.43648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70966302     iterations=    11 aa     0.993832        0.583358         2.21339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09055449     iterations=     9 aa     0.974166       -0.907896       -0.205358    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45007581     iterations=     9 aa      2.22105       -0.618781        -1.16286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09835369     iterations=    12 aa     -1.38816         1.78730         1.84375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26041427     iterations=    11 aa     -2.09991        -1.47768        0.706146    
guidesymopt> BEST orientation guidesym value     -20.93906347     for aa     -2.121113578       -0.5357643160       -0.8784806618     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8229026     RMS=    0.7079369382E-02
guidesymcheck> mean and sd:         0.4136249893        0.2830636399 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4229270448        0.2999435090 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.4834863842        2.2357934842       -3.6292721620
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76943 E=    -119.484697039713     steps=   69 RMS= 0.74525E-02 Markov E=    -120.822902600310     t=     4544.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76944 E=    -118.418540877023     steps=  135 RMS= 0.64644E-02 Markov E=    -120.822902600310     t=     4544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76945 E=    -119.986974033123     steps=   80 RMS= 0.79621E-02 Markov E=    -120.822902600310     t=     4544.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76946 E=    -120.467896665223     steps=   80 RMS= 0.54458E-02 Markov E=    -120.822902600310     t=     4544.9
guidesymopt> initial guidesym value for identity orientation=    -20.06365881    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10741017    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35997452     iterations=    12 aa      1.90753        -1.67719        -1.67813    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78995565     iterations=    24 aa    -0.555859        -1.09601        -2.50438    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44890012     iterations=    20 aa    -0.641893        -1.21030        -1.46974    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24066329     iterations=     7 aa    -0.621880         2.62243       -0.879153    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10741017     iterations=    13 aa    -0.465091        -2.05555        0.380496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78995565     iterations=    15 aa    -0.912449         2.11096       -0.528679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17396822     iterations=    15 aa     -2.67041        -1.27859        0.154836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03250252     iterations=    15 aa     0.813274        0.568870       -0.196112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31268264     iterations=     7 aa    -0.489836         1.49831        0.500745    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07041818     iterations=    11 aa     0.736636        -1.30293         1.41931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79428610     iterations=    12 aa      2.26282        0.734413         1.18374    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44890012     iterations=     9 aa     0.498346        -1.12099        0.880593E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32766757     iterations=    10 aa    -0.931623        -1.38640         1.52225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03250252     iterations=     9 aa     0.970259        0.305827       -0.753988    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79428610     iterations=    10 aa     -1.72455        -2.05878        -1.52582    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30136137     iterations=    12 aa     0.120510         3.21487        0.175032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78995565     iterations=    17 aa     0.622739         2.47429        -1.12224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28985550     iterations=    11 aa     -1.50778        0.636775        0.750476    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78995565     iterations=    14 aa     0.956913       -0.260026E-01     1.18402    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69353859     iterations=    18 aa    -0.984089        0.959005        -2.98124    
guidesymopt> BEST orientation guidesym value     -21.10741017     for aa    -0.4650908461        -2.055549369        0.3804957025     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4678967     RMS=    0.5445815037E-02
guidesymcheck> mean and sd:         0.4096206736        0.2792820715 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4304535594        0.3309338121 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.5501572312        2.7736724651       -3.7772066992
      48        1.6956800242        2.3978952286       -3.7047509214
guidesymcheck> suggest replacing atom       48 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76947 E=     -119.0708798288 steps=  109 RMS= 0.49533E-02                               t=     4545.0
guidesymcheck> suggest replacing atom       64 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76948 E=     -119.7100541631 steps=  117 RMS= 0.79862E-02                               t=     4545.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76949 E=    -119.468435632422     steps=  105 RMS= 0.60191E-02 Markov E=    -120.467896665223     t=     4545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76950 E=    -120.090222929444     steps=   78 RMS= 0.78113E-02 Markov E=    -120.467896665223     t=     4545.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76951 E=    -120.732132069003     steps=  104 RMS= 0.64665E-02 Markov E=    -120.467896665223     t=     4545.3
guidesymopt> initial guidesym value for identity orientation=    -20.12370118    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85857287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01285409     iterations=    11 aa     -2.20474       -0.391261        0.396730    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77174528     iterations=     8 aa    -0.869072       -0.325207E-01    -1.47457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51416420     iterations=    11 aa     0.859392E-01    0.145597        -1.94499    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38578384     iterations=     8 aa    -0.564329        0.126581         1.25342    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85857287     iterations=    10 aa     0.129542         1.16791        -1.66512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44656770     iterations=     9 aa      2.13883         1.64716        -1.41035    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77174528     iterations=    16 aa    -0.854623         2.46709        0.959343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77174528     iterations=    14 aa    -0.182831       -0.803076        0.998765    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99542135     iterations=     9 aa    -0.134426        -2.22562        0.576348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38100194     iterations=     8 aa      1.21590         1.27845       -0.940460    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46139692     iterations=    13 aa     0.496350       -0.672492       -0.591368E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01285409     iterations=    12 aa     -1.97339         1.03909       -0.331380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38100194     iterations=    17 aa     -1.53974       -0.715085        -1.59072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38100194     iterations=    13 aa      1.94905       -0.468039         2.20846    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.77174528     iterations=    11 aa      1.57075         1.75356        0.208895E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77174528     iterations=    15 aa     0.313004       -0.904109         2.03665    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09391508     iterations=     8 aa     -1.79320       -0.672145       -0.601021E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51416420     iterations=     9 aa     0.200880E-01    0.150441        -1.14581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19899280     iterations=    16 aa     0.790989        -1.68979        0.522068    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16268156     iterations=    10 aa     -1.16915       -0.146270        -1.83261    
guidesymopt> BEST orientation guidesym value     -20.99542135     for aa    -0.1344257993        -2.225623872        0.5763478361     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7321321     RMS=    0.6466454301E-02
guidesymcheck> mean and sd:         0.4371546661        0.3069986089 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.3757223044        1.3757223044       -3.7609705765
guidesymcheck> mean and sd:         0.4282255832        0.2857114491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76952 E=    -119.396277622307     steps=   80 RMS= 0.63699E-02 Markov E=    -120.732132069003     t=     4545.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76953 E=    -120.483864186844     steps=  114 RMS= 0.73244E-02 Markov E=    -120.732132069003     t=     4545.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76954 E=    -120.329439892194     steps=   85 RMS= 0.70977E-02 Markov E=    -120.732132069003     t=     4545.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76955 E=    -120.643672237158     steps=   80 RMS= 0.67074E-02 Markov E=    -120.732132069003     t=     4545.5
guidesymopt> initial guidesym value for identity orientation=    -19.92879459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36063015    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26817443     iterations=     8 aa      1.60062        0.553486        0.576474    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57358816     iterations=    11 aa    -0.451469       -0.723904        0.466388    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61551310     iterations=     8 aa     -1.88289        -1.19795       -0.226777    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57358816     iterations=    21 aa    -0.969668        0.262275        -1.91485    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26817443     iterations=    18 aa      1.46818        0.951476        0.933699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10826813     iterations=    10 aa     -1.61350         1.26922         1.27149    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17098487     iterations=    14 aa     0.543932E-01    0.169335        -1.43060    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51962704     iterations=    12 aa     0.314585         2.19181        -1.36916    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36063015     iterations=    13 aa     -1.11622        0.244755        0.913941    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51962704     iterations=    12 aa     0.249704        -1.30541        -1.30625    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26817443     iterations=    21 aa      1.51810       -0.765503       -0.630693    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23734411     iterations=     9 aa      1.90857        -1.82873        0.650226E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.61551310     iterations=    20 aa     -1.32784         2.81023        -1.45487    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82351568     iterations=    12 aa      1.14789        0.533836        -1.23245    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57358816     iterations=    19 aa     0.580377       -0.981871         2.47012    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57358816     iterations=    21 aa    -0.840923       -0.246818       -0.899371    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.82351568     iterations=    14 aa     0.817957        0.867968       -0.571828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40446333     iterations=    12 aa     -1.20523         1.96304       -0.323539    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17098487     iterations=    11 aa     -2.60406        -1.68947       -0.249967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61551310     iterations=    16 aa      1.02920       -0.790131E-01    -1.56625    
guidesymopt> BEST orientation guidesym value     -20.82351568     for aa      1.147886918        0.5338355535        -1.232447430     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6436722     RMS=    0.6707363941E-02
guidesymcheck> mean and sd:         0.4972994427        0.4842368842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.1634789116        2.1634789116       -3.6084678099
guidesymcheck> mean and sd:         0.4809578843        0.4515401194 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76956 E=    -120.640267592323     steps=   67 RMS= 0.74575E-02 Markov E=    -120.643672237158     t=     4545.6
guidesymopt> initial guidesym value for identity orientation=    -19.97962430    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35380699    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15440082     iterations=    12 aa    -0.888032E-02   -0.884517        -2.46400    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35380699     iterations=    14 aa     -1.34757        -2.05133        -1.44411    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.40874183     iterations=     7 aa    -0.385603        -1.03381        -1.59685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92152093     iterations=    17 aa    -0.788445E-01   -0.221484       -0.480877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33620671     iterations=     8 aa     -2.17417       -0.348020        -1.88204    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07856606     iterations=    15 aa     0.324365E-01    -1.75193         1.85707    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.42231015     iterations=    11 aa     -1.36643        -2.72428         1.34880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28943243     iterations=     9 aa    -0.554975       -0.161871E-01     1.73931    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87923873     iterations=     7 aa     -1.43166        0.822011         2.47737    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10894615     iterations=     8 aa     0.320999       -0.291483       -0.255831E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52708651     iterations=     9 aa      2.43106       -0.857057        -1.04135    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87923873     iterations=     6 aa     0.491624        -2.01462        0.845066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52708651     iterations=    11 aa     0.779384         2.20825        0.461184    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14882301     iterations=    10 aa     0.410900E-01    -1.29983        0.908107E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28943243     iterations=    12 aa    -0.228381        0.433645       -0.442878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72213270     iterations=    10 aa     0.804394        0.640611        -2.06010    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42231015     iterations=    27 aa     -1.47050        -2.62514         1.34466    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53085712     iterations=    10 aa      1.02010       -0.704812        0.118258E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92152093     iterations=    15 aa    -0.319398       -0.385258E-01    -2.68442    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40874183     iterations=     7 aa     0.314228       -0.930624       -0.356753    
guidesymopt> BEST orientation guidesym value     -20.87923873     for aa     0.4916238602        -2.014620864        0.8450661345     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6402676     RMS=    0.7457545907E-02
guidesymcheck> mean and sd:         0.4742677656        0.4496364945 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8794943898        1.8794943898       -3.1655341484
guidesymcheck> mean and sd:         0.4973101420        0.4897574702 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.3123300262        3.7861814372       -3.6267126986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76957 E=    -120.605829796743     steps=   70 RMS= 0.69145E-02 Markov E=    -120.640267592323     t=     4545.7
guidesymopt> initial guidesym value for identity orientation=    -19.92876020    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17161421    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61021057     iterations=    15 aa     -1.02146        0.459804        -2.21476    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61021057     iterations=    10 aa    -0.631082       -0.616685       -0.142793E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94620398     iterations=     7 aa      1.00383        -2.09662        -1.98673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17161421     iterations=    13 aa    -0.155465        0.237282        -1.43709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49048858     iterations=    11 aa      1.04944       -0.148730        -1.67482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01976291     iterations=     9 aa      1.71241       -0.424987         2.14912    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09801603     iterations=     7 aa    -0.883090         1.43524        -1.55858    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61021057     iterations=    12 aa    -0.401592       -0.802357        0.607128    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43901891     iterations=    14 aa     0.836822       -0.421286        0.844439    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.70253684     iterations=     7 aa     -1.79193        -1.00599       -0.843895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94620398     iterations=     7 aa     -1.29718         1.05101        -1.70346    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49048858     iterations=    19 aa     -1.04775        -1.97509        0.343674    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70253684     iterations=    10 aa    -0.820159        -1.77393       -0.368042E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07418842     iterations=    12 aa     -1.55500       -0.145063       -0.296869E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32878449     iterations=    11 aa     -2.41770       -0.158482E-01    0.603098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43901891     iterations=     7 aa    -0.633518         2.17435       -0.395154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17161421     iterations=    20 aa    -0.644695         3.17182        0.377161    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20057564     iterations=    13 aa     0.287603        -1.67946        0.328959    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07418842     iterations=     9 aa     -1.55253        0.282515       -0.432253    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09801603     iterations=     8 aa     0.964036        -1.65927        -1.46476    
guidesymopt> BEST orientation guidesym value     -20.70253684     for aa     -1.791925057        -1.005990977       -0.8438947004     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6058298     RMS=    0.6914450819E-02
guidesymcheck> mean and sd:         0.4939765129        0.5155043066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.7350334805        2.7350334805       -3.6904071078
guidesymcheck> mean and sd:         0.5319351078        0.6051085140 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        2.9192587706        4.6427472866       -3.4561725402
      48        3.1508728183        5.8859062987       -3.6904071078
guidesymcheck> suggest replacing atom       48 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76958 E=     -120.5881193364 steps=  116 RMS= 0.68732E-02                               t=     4545.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76959 E=     -119.5423424658 steps=   51 RMS= 0.75669E-02                               t=     4545.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76960 E=    -119.731613546456     steps=   96 RMS= 0.77924E-02 Markov E=    -120.605829796743     t=     4545.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76961 E=    -119.967986357042     steps=  100 RMS= 0.65693E-02 Markov E=    -120.605829796743     t=     4545.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76962 E=    -119.184186686818     steps=   70 RMS= 0.64359E-02 Markov E=    -120.605829796743     t=     4546.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76963 E=    -120.630397751061     steps=   46 RMS= 0.75766E-02 Markov E=    -120.605829796743     t=     4546.0
guidesymopt> initial guidesym value for identity orientation=    -20.00730303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46775514    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81284032     iterations=    10 aa     0.855851        0.636675        -2.15532    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36633323     iterations=    15 aa    -0.186847E-01   -0.953224        -1.53527    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59783025     iterations=    11 aa    -0.867960        0.903816        -2.93137    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21270680     iterations=     8 aa      2.63993         1.80710        0.175739    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16788791     iterations=    13 aa    -0.707185        -1.71285         1.87985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37492317     iterations=    11 aa     0.685983E-01    -1.43546        -1.58529    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46775514     iterations=    12 aa     -1.16662        0.620032E-01     1.21248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10012649     iterations=     7 aa      2.05729        -1.94423       -0.155872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05075501     iterations=    10 aa    -0.630799        -1.51019        -1.20532    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.59783025     iterations=     8 aa    -0.932734        0.215224        -1.90538    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94902484     iterations=    20 aa     -2.35284        0.282405        -1.52397    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20034265     iterations=    16 aa      1.04527        -1.07928         1.37832    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00691976     iterations=     9 aa      1.92458        0.301735         1.27368    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20034265     iterations=    14 aa      2.11100        0.547948        -1.67087    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45619756     iterations=    14 aa    -0.450109        -2.32536        -1.05732    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46775514     iterations=    17 aa      1.55987        -1.33596        0.291934E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54038288     iterations=    11 aa     -1.09205        -1.91833        0.308362    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81877658     iterations=    11 aa      2.75511         1.19044       -0.271515    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29635041     iterations=    14 aa     0.782813       -0.697041       -0.943146E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46775514     iterations=    21 aa     -1.18925       -0.832314         2.33758    
guidesymopt> BEST orientation guidesym value     -20.94902484     for aa     -2.352843337        0.2824053623        -1.523969084     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6303978     RMS=    0.7576582178E-02
guidesymcheck> mean and sd:         0.4408522838        0.4122570540 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8346194768        1.8346194768       -3.1701379262
guidesymcheck> mean and sd:         0.4901875524        0.4942870409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.4061246487        3.8056910073       -3.6498072285
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76964 E=    -119.263374634529     steps=  133 RMS= 0.72993E-02 Markov E=    -120.630397751061     t=     4546.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76965 E=    -119.829951670031     steps=  165 RMS= 0.67179E-02 Markov E=    -120.630397751061     t=     4546.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76966 E=    -120.636285024023     steps=   62 RMS= 0.71628E-02 Markov E=    -120.630397751061     t=     4546.2
guidesymopt> initial guidesym value for identity orientation=    -20.00705660    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38881070    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56064400     iterations=    23 aa    -0.952783        0.486496        -2.32765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47089632     iterations=    13 aa     0.584293       -0.704800        0.750875E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47089632     iterations=     8 aa     -1.56952         1.58419        0.141248    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56064400     iterations=    14 aa     0.422394       -0.958591         2.23967    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88590011     iterations=     5 aa      3.11663        0.726829E-01   -0.328191    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.56064400     iterations=     9 aa      2.48192       -0.437645       -0.898978    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11417176     iterations=    16 aa     0.551886         1.78927       -0.393081    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11435102     iterations=    11 aa     -2.33845        0.418934         1.82689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99815499     iterations=     9 aa     -1.56543       -0.450060         1.65136    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.56064400     iterations=     8 aa      2.48180       -0.453742       -0.903931    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55534870     iterations=    11 aa     -2.22099       -0.498167       -0.591117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27334044     iterations=    10 aa      2.65634         1.24056        0.723129    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.56064400     iterations=    10 aa      2.32442        0.535166       -0.548979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47089632     iterations=    16 aa     -2.25153        0.584996        0.706801    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.56064400     iterations=    10 aa    -0.839961       -0.201354        -1.02744    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41262806     iterations=    16 aa      1.90481       -0.817499        0.402548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11417176     iterations=    19 aa     -1.76739       -0.188070        -2.35085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03619364     iterations=    20 aa    -0.485043         2.27967        0.586774    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.56064400     iterations=    14 aa    -0.425127       -0.715019        0.476714    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41262806     iterations=    15 aa     -1.10212        0.268685        0.879495    
guidesymopt> BEST orientation guidesym value     -20.56064400     for aa      2.481796782       -0.4537421210       -0.9039314413     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.6362850     RMS=    0.7162781485E-02
guidesymcheck> mean and sd:         0.4936456023        0.3495952742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6182621777        1.6182621777       -2.9954563403
guidesymcheck> mean and sd:         0.4887455286        0.3287892029 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76967 E=    -119.779259805803     steps=   81 RMS= 0.63662E-02 Markov E=    -120.636285024023     t=     4546.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76968 E=    -120.614337062223     steps=  145 RMS= 0.79042E-02 Markov E=    -120.636285024023     t=     4546.4
guidesymopt> initial guidesym value for identity orientation=    -20.36105549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81077138    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.11778803     iterations=    13 aa    -0.236498        -2.32580        0.732398    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75870935     iterations=    12 aa     0.574937E-01     2.33634        0.964729    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73137314     iterations=    11 aa     -2.22496        0.578861        0.439609    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69239783     iterations=    11 aa    -0.964068        -2.52310       -0.809833    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81077138     iterations=    19 aa    -0.596481E-01    -2.22989       -0.904084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28572909     iterations=     8 aa     -2.58882         1.19724       -0.734348E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81077138     iterations=     8 aa    -0.768615        0.718776        0.131024    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69239783     iterations=    10 aa    -0.313788        0.589421       -0.389463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73137314     iterations=    14 aa     0.839862       -0.310470        0.593764    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32365573     iterations=    13 aa     -1.62738        0.722095         1.01051    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11778803     iterations=    17 aa     -2.17465       -0.682923       -0.509152    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81077138     iterations=    22 aa    -0.549369        0.904222       -0.363400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68960263     iterations=    14 aa    -0.537329        -2.64524       -0.613508    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81077138     iterations=    20 aa     -1.67909        -2.00220        -1.50406    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55405286     iterations=    10 aa      1.27268       -0.166713        0.828314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81077138     iterations=    10 aa     -1.11731        0.164900         1.22045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75574542     iterations=    25 aa     -1.90010        -2.41952         1.39965    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20565118     iterations=     6 aa      1.72173        0.135567       -0.471240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08752750     iterations=    15 aa      1.15094         1.25888         1.87854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75574542     iterations=    15 aa     0.814159       -0.420256        0.877229    
guidesymopt> BEST orientation guidesym value     -21.11778803     for aa    -0.2364982879        -2.325798454        0.7323981871     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6143371     RMS=    0.7904213474E-02
guidesymcheck> mean and sd:         0.4511204238        0.3444315794 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4535770424        0.3520096822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7181475211        2.0576927922       -3.7927267198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76969 E=    -119.145338969237     steps=   79 RMS= 0.68290E-02 Markov E=    -120.614337062223     t=     4546.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76970 E=    -121.024475231296     steps=  137 RMS= 0.76154E-02 Markov E=    -120.614337062223     t=     4546.6
guidesymopt> initial guidesym value for identity orientation=    -20.14344535    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69407471    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69407471     iterations=     8 aa     -1.24484       -0.689469         2.36563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63275179     iterations=    17 aa      2.71506        0.788888        0.757777    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20118419     iterations=     8 aa     0.812223        -1.84701         1.80776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68308114     iterations=    17 aa     -1.84068        -2.35556         1.32727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26099901     iterations=    12 aa      2.16851        0.459268         2.16484    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39538461     iterations=    19 aa     -2.32095         1.57031        0.288580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51628301     iterations=     6 aa    -0.817856        -2.92408       -0.234246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38411978     iterations=    16 aa     -1.42654        0.277387        0.872682    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41879399     iterations=    12 aa     -1.61483        0.712604         1.74920    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69407471     iterations=     6 aa      1.32464        -1.60429       -0.450557E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11648574     iterations=    11 aa      1.01979       -0.778661        -2.59216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30280145     iterations=     8 aa     -2.34820        0.794761       -0.367240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84856732     iterations=     9 aa    -0.890075        0.268505        -1.93519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39538461     iterations=     9 aa    -0.575164E-01   -0.399928        -1.10492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73732843     iterations=     9 aa    -0.336820        -2.00284        0.259047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19973760     iterations=     7 aa      1.64706        0.272227       -0.433617    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19973760     iterations=     8 aa     -1.54454        0.116456       -0.840812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38411978     iterations=     8 aa      1.90828        0.592394         1.42921    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38411978     iterations=    13 aa     -1.54788       -0.317888         1.50152    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84856732     iterations=     8 aa     0.366638       -0.927885         2.26934    
guidesymopt> BEST orientation guidesym value     -21.11648574     for aa      1.019788515       -0.7786614269        -2.592162579     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0244752     RMS=    0.7615405104E-02
guidesymcheck> mean and sd:         0.4284387793        0.3290046369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.6992764706        1.6992764706       -3.4618357477
guidesymcheck> mean and sd:         0.4342026417        0.3450934787 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76971 E=    -119.305214447901     steps=   79 RMS= 0.57638E-02 Markov E=    -121.024475231296     t=     4546.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76972 E=    -120.971667984736     steps=   76 RMS= 0.62276E-02 Markov E=    -121.024475231296     t=     4546.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76973 E=    -120.481882627591     steps=  168 RMS= 0.75831E-02 Markov E=    -121.024475231296     t=     4546.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76974 E=    -120.919224826723     steps=   64 RMS= 0.71098E-02 Markov E=    -121.024475231296     t=     4546.8
guidesymopt> initial guidesym value for identity orientation=    -20.09696787    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.49132425    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39958672     iterations=    10 aa      1.00913       -0.363010         1.20028    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71919741     iterations=    13 aa     0.552435         1.26278        -2.05667    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17710808     iterations=     9 aa     0.363031       -0.172063         1.00097    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71919741     iterations=    11 aa     0.127789         1.23863        -1.53409    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01504081     iterations=     9 aa      1.89766       -0.442022       -0.383643    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03137596     iterations=    11 aa     -1.55465        -1.59947        0.308236E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31826769     iterations=    13 aa     -3.12562        0.833792       -0.186128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17710808     iterations=    10 aa     -2.63696        -1.52903        0.591292    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03137596     iterations=    13 aa      1.24932        -2.30820         1.23765    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11304579     iterations=    10 aa     0.711792        -1.13128         1.64868    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71919741     iterations=    13 aa     -1.28527       -0.490311         2.04820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13865215     iterations=    12 aa     0.567963       -0.254704       -0.462910    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23251281     iterations=    10 aa     0.884371         1.51761       -0.547778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61724362     iterations=     8 aa    -0.828692       -0.545572       -0.305107E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57533558     iterations=     8 aa      2.21912         1.99016        -1.32536    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10273190     iterations=    11 aa     -1.20345        -1.37827        -1.85814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64528099     iterations=     5 aa    -0.625606        0.775921E-01     1.54174    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32453827     iterations=    17 aa      2.19415       -0.608959         2.05534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64528099     iterations=     8 aa    -0.211115        0.534590       -0.538989    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31826769     iterations=     8 aa     0.432302E-01    0.159362        -1.42558    
guidesymopt> BEST orientation guidesym value     -21.03137596     for aa      1.249321909        -2.308204018         1.237653871     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9192248     RMS=    0.7109790965E-02
guidesymcheck> mean and sd:         0.4346895971        0.3405669911 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.5021345849        1.5021345849       -3.9048742676
guidesymcheck> mean and sd:         0.4637308531        0.3705620220 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.6766511698        2.0796791440       -3.8588733971
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76975 E=    -119.714082499548     steps=  103 RMS= 0.75392E-02 Markov E=    -120.919224826723     t=     4546.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76976 E=    -120.641808337085     steps=   72 RMS= 0.70218E-02 Markov E=    -120.919224826723     t=     4547.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.10848106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68730295    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68730295     iterations=     7 aa     0.821153E-01     1.22117        -1.47625    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14859941     iterations=    12 aa     -1.80417        0.446088       -0.451208    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20935304     iterations=    13 aa     -2.45238       -0.689065        0.357196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29227050     iterations=    13 aa      2.84490        -1.06505        0.160614    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57099830     iterations=    18 aa     0.884107        0.662404         2.33083    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57099830     iterations=     8 aa     -2.33146       -0.962249        0.964258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57099830     iterations=    14 aa     -2.39599       -0.252379        0.720031    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29227050     iterations=    13 aa    -0.889825E-01    0.116680        0.505199    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20935304     iterations=     6 aa    -0.297604E-01   -0.903168        -2.73739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10535141     iterations=    10 aa     -1.41972         1.82188       -0.733956    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14859941     iterations=    10 aa      1.26096       -0.463352       -0.735152    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68730295     iterations=    15 aa     0.744979         3.22718         1.69786    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.68730295     iterations=    13 aa     0.268639        -2.12078       -0.780473    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01156051     iterations=    12 aa      1.01057       -0.486725E-01    -1.53025    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16521984     iterations=     8 aa      1.89808        0.686106        -1.48300    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92720473     iterations=     8 aa     -1.06185        0.819461        -1.32116    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16521984     iterations=    16 aa     0.831756        -1.26592         1.21780    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24185006     iterations=     9 aa     0.774209         1.84702        0.136952E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14859941     iterations=    10 aa     -1.80246       -0.358024        0.162646    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01156051     iterations=    22 aa      1.00622       -0.294409E-01    -1.49590    
guidesymopt> BEST orientation guidesym value     -21.01156051     for aa      1.006221237       -0.2944094265E-01    -1.495899419     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6418083     RMS=    0.7021753490E-02
guidesymcheck> mean and sd:         0.4623880001        0.3455074799 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4608612650        0.3659808425 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76977 E=    -120.275645940074     steps=   71 RMS= 0.76212E-02 Markov E=    -120.641808337085     t=     4547.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76978 E=    -120.342110794502     steps=   85 RMS= 0.72929E-02 Markov E=    -120.641808337085     t=     4547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76979 E=    -119.012472218121     steps=   95 RMS= 0.56679E-02 Markov E=    -120.641808337085     t=     4547.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76980 E=    -119.606874309461     steps=   78 RMS= 0.64719E-02 Markov E=    -120.641808337085     t=     4547.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76981 E=    -118.743033950938     steps=  151 RMS= 0.55407E-02 Markov E=    -120.641808337085     t=     4547.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76982 E=    -119.763850731582     steps=   82 RMS= 0.70370E-02 Markov E=    -120.641808337085     t=     4547.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76983 E=    -118.491899574983     steps=  156 RMS= 0.79303E-02 Markov E=    -120.641808337085     t=     4547.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76984 E=    -120.842559417204     steps=   77 RMS= 0.63982E-02 Markov E=    -120.641808337085     t=     4547.5
guidesymopt> initial guidesym value for identity orientation=    -20.03439966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55043163    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00680731     iterations=    21 aa     -1.17936         1.75208        -1.49624    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55043163     iterations=    11 aa    -0.913564        0.666876        0.335828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77299780     iterations=    12 aa      1.63601       -0.214264E-01    0.364923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36157213     iterations=    11 aa     0.476047        -1.18836         2.31504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03147522     iterations=     8 aa    -0.150432       -0.300465         2.25059    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98091631     iterations=    11 aa      2.00802       -0.625439        -1.36989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31233524     iterations=     7 aa    -0.194169         2.29897       -0.576984    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84045291     iterations=     9 aa    -0.909994         1.10805        -1.76707    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02673453     iterations=    12 aa      1.13591         1.40661       -0.686935    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81584778     iterations=    30 aa      2.01948        -1.96588         1.39454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09355703     iterations=    10 aa     -1.19740        -1.12934       -0.896995    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31233524     iterations=     8 aa     -1.06982         1.97344       -0.141953    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92219347     iterations=     7 aa    -0.870608        0.145677        0.418222    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44042390     iterations=    11 aa     0.860989         2.53475        -1.17306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44042390     iterations=     9 aa     -2.34756        0.139958        0.544835    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27477400     iterations=    14 aa    -0.213939        -2.66473       -0.531132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36157213     iterations=    10 aa      2.29254       -0.364120       -0.901739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82121100     iterations=     8 aa      1.26484        -1.38456        -1.16608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09351904     iterations=    17 aa    -0.146893         1.38020        -1.53171    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65724655     iterations=    11 aa     -2.45546        0.396243       -0.702671    
guidesymopt> BEST orientation guidesym value     -20.81584778     for aa      2.019478262        -1.965884728         1.394540563     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8425594     RMS=    0.6398182749E-02
guidesymcheck> mean and sd:         0.4293334534        0.3219318903 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4228802133        0.3035807168 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76985 E=    -120.725485833272     steps=  106 RMS= 0.70429E-02 Markov E=    -120.842559417204     t=     4547.6
guidesymopt> initial guidesym value for identity orientation=    -19.36733122    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79313463    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.59732443     iterations=    14 aa    -0.343070        0.890904E-01    -1.40399    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.10630169     iterations=    11 aa     -1.87107        -2.13611         1.27590    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.33575440     iterations=    11 aa     -1.48489        -1.62178        0.959735E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39624436     iterations=    10 aa      1.05004         1.00273        -2.69017    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.63532739     iterations=    13 aa      1.74326        0.573035        -1.95846    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.59800688     iterations=     9 aa     0.467695        -1.39326        0.337019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63532739     iterations=     8 aa     -1.13544        -1.38996        -1.02407    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79313463     iterations=     9 aa    -0.222472        0.803426E-01     2.40502    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.79313463     iterations=     9 aa    -0.988686E-01    0.164500         1.04425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.38670024     iterations=     9 aa     -1.76591        0.565609        -1.45758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11330756     iterations=    13 aa    -0.221037        -1.03503         1.31187    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11330756     iterations=    18 aa    -0.641641       -0.744548        0.398610    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64299394     iterations=     8 aa     0.338477         1.30222       -0.405087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79313463     iterations=     8 aa    -0.285265       -0.145315E-02     3.10375    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11330756     iterations=     6 aa    -0.965579       -0.254506       -0.706546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10630169     iterations=    12 aa    -0.492681         2.34719       -0.677335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.59732443     iterations=    10 aa      2.29855        -1.88655       -0.444360    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.45344633     iterations=     7 aa    -0.941828        -1.66233         1.98136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17395254     iterations=    11 aa     0.430650         2.36985       -0.842832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79313463     iterations=    10 aa      3.12844        0.297787        0.287950    
guidesymopt> BEST orientation guidesym value     -20.39624436     for aa      1.050039793         1.002728776        -2.690168135     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7254858     RMS=    0.7042945877E-02
guidesymcheck> mean and sd:         0.4463666199        0.3489504697 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4936751413        1.4936751413       -3.3998039616
guidesymcheck> mean and sd:         0.4155514488        0.3092883349 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76986 E=    -119.675776511997     steps=   88 RMS= 0.72594E-02 Markov E=    -120.725485833272     t=     4547.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76987 E=    -120.649477060575     steps=   86 RMS= 0.76658E-02 Markov E=    -120.725485833272     t=     4547.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76988 E=    -120.233891541035     steps=  105 RMS= 0.77291E-02 Markov E=    -120.725485833272     t=     4547.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76989 E=    -120.737458368977     steps=   57 RMS= 0.55145E-02 Markov E=    -120.725485833272     t=     4547.8
guidesymopt> initial guidesym value for identity orientation=    -19.29317518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.69428633    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.13525842     iterations=     8 aa      1.84913        -1.93197        -1.42246    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62346957     iterations=    15 aa     -1.14184        -1.31953        -1.07350    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.13525842     iterations=    18 aa    -0.567830       -0.822803        0.591669    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.41042451     iterations=    22 aa     0.875466        0.399007       -0.712740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01737883     iterations=    14 aa      1.84311         1.01067         1.55318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11537097     iterations=    10 aa    -0.142253       -0.971129        -1.46757    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.47688764     iterations=     6 aa     -1.07161        -1.58418         1.15335    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.41042451     iterations=    15 aa    -0.856766         1.02446         2.61160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62346957     iterations=    11 aa     0.442388         1.46422       -0.465979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.63681621     iterations=     6 aa     0.109586         1.32328       -0.121732    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09555641     iterations=    16 aa     0.567586       -0.800757         2.59027    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09555641     iterations=     7 aa    -0.653867       -0.317151       -0.695304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79505688     iterations=    22 aa     0.408403         1.57879       -0.120072    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63681621     iterations=     9 aa     -1.28272        -1.44835       -0.990139    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.29496500     iterations=     9 aa    -0.774737E-01    0.528794         2.55733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68528733     iterations=    20 aa    -0.269476       -0.380343        -2.41913    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.48487434     iterations=    15 aa      1.00392        -1.43817        -2.14399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06316364     iterations=     9 aa     0.799881       -0.376991        0.201254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01737883     iterations=    14 aa     -1.34820        0.352684        0.647084    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.59122215     iterations=     9 aa    -0.617557        0.324968         2.74330    
guidesymopt> BEST orientation guidesym value     -20.41042451     for aa    -0.8567658189         1.024457837         2.611599764     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7374584     RMS=    0.5514493761E-02
guidesymcheck> mean and sd:         0.4467487542        0.3231003144 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        1.5197500925        1.5197500925       -2.7622587673
guidesymcheck> mean and sd:         0.4606480934        0.3408490054 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5035377500        2.5860626671       -3.6714504594
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76990 E=    -120.329195122820     steps=  121 RMS= 0.75700E-02 Markov E=    -120.737458368977     t=     4547.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76991 E=    -120.420434531205     steps=   74 RMS= 0.67367E-02 Markov E=    -120.737458368977     t=     4547.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76992 E=    -119.940070624689     steps=   62 RMS= 0.65370E-02 Markov E=    -120.737458368977     t=     4548.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76993 E=    -119.842787787750     steps=   90 RMS= 0.79916E-02 Markov E=    -120.737458368977     t=     4548.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76994 E=    -119.544153891531     steps=   77 RMS= 0.74061E-02 Markov E=    -120.737458368977     t=     4548.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76995 E=    -120.258867688711     steps=  167 RMS= 0.73279E-02 Markov E=    -120.737458368977     t=     4548.2
guidesymopt> initial guidesym value for identity orientation=    -19.53882488    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.76227465    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16457414     iterations=     9 aa      1.19833        0.335053         2.13259    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08354901     iterations=    15 aa     -1.05042        0.688015        -2.18651    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91671061     iterations=     9 aa      1.66493        0.951315        -1.61860    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.25550385     iterations=    14 aa    -0.243501         2.51877        0.797759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71668477     iterations=    11 aa      2.38616        -2.01473       -0.262564    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26477303     iterations=     9 aa     0.330993         1.13101        -1.85697    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25550385     iterations=    10 aa    -0.835990       -0.808354E-01    -1.30883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62681784     iterations=    10 aa     0.357377       -0.254816       -0.346775    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.26477303     iterations=    16 aa     -1.00655        0.280269         1.01482    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.26477303     iterations=    12 aa     -1.08021        0.972779E-01     1.34252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.76227465     iterations=     8 aa     0.645299        -2.61711       -0.680735    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15330679     iterations=     9 aa     0.823409        0.986991         2.60776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16457414     iterations=    17 aa      1.12034       -0.381530E-01     1.59690    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84723416     iterations=     7 aa      1.64828         2.40378       -0.532105    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.26477303     iterations=    12 aa      2.28482         1.12303         1.32704    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66458005     iterations=    15 aa     -1.25829        0.883630        -1.16220    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.26477303     iterations=    11 aa    -0.819002        0.578184        0.389705    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18245242     iterations=    14 aa      2.25189        -1.60881         1.64346    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74130841     iterations=     8 aa    -0.578790         1.67346        -1.71721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89830325     iterations=    14 aa     0.293724        0.699901        -2.12251    
guidesymopt> BEST orientation guidesym value     -20.26477303     for aa    -0.8190020057        0.5781841757        0.3897049893     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.2588677     RMS=    0.7327871025E-02
guidesymcheck> mean and sd:         0.4987301520        0.3822185757 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4822065298        0.3653068357 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76996 E=    -119.315398729878     steps=   74 RMS= 0.77566E-02 Markov E=    -120.258867688711     t=     4548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76997 E=    -119.474408596365     steps=   88 RMS= 0.79680E-02 Markov E=    -120.258867688711     t=     4548.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      76998 E=    -120.346547801539     steps=  172 RMS= 0.42079E-02 Markov E=    -120.258867688711     t=     4548.4
guidesymopt> initial guidesym value for identity orientation=    -19.55225254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88606630    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63502465     iterations=    11 aa    -0.292936       -0.771125         2.00468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68215276     iterations=    10 aa      1.93301       -0.441889       -0.517727    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53393916     iterations=     8 aa    -0.294167         1.00380        0.402857    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.03319755     iterations=     6 aa    -0.175141         1.59492        0.965153E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02053699     iterations=    10 aa      1.08329        0.402057         2.25235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.62905592     iterations=    11 aa      1.49843       -0.285765       -0.436215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69803768     iterations=    16 aa    -0.727632       -0.612883       -0.772014    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.64215863     iterations=     9 aa    -0.171198         1.03906        -1.13459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03345556     iterations=    11 aa     -1.09729         1.80289       -0.205149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.61688623     iterations=    10 aa     0.379523E-01    -1.26481        0.177902    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.64215863     iterations=    10 aa      2.24028         1.21551         1.32105    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07984872     iterations=     7 aa      1.17325       -0.207460        -2.01194    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.57152889     iterations=     8 aa    -0.900167         1.37573       -0.265806    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88606630     iterations=     7 aa      1.82161         1.08670       -0.136901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72297902     iterations=    16 aa     -1.28789         3.03336        0.451234E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73894259     iterations=     8 aa     -1.69639       -0.868894       -0.898226    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.64215863     iterations=    14 aa    -0.512550        0.859318       -0.452822    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64215863     iterations=    18 aa    -0.407374        0.927033       -0.679010    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03345556     iterations=    23 aa     0.880454       -0.572211        0.502339    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.68215276     iterations=    15 aa    -0.131672         2.49131         1.68563    
guidesymopt> BEST orientation guidesym value     -20.64215863     for aa      2.240276475         1.215509544         1.321045126     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3465478     RMS=    0.4207923879E-02
guidesymcheck> mean and sd:         0.4477884247        0.3941921905 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6417330608        1.6417330608       -3.5989860423
      41        1.7932631875        1.7932631875       -3.2009624988
guidesymcheck> suggest replacing atom       41 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      76999 E=     -120.0819033384 steps=   59 RMS= 0.69234E-02                               t=     4548.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77000 E=     -119.5938034785 steps=   73 RMS= 0.72868E-02                               t=     4548.5
guidesymcheck> mean and sd:         0.4212934091        0.3379599899 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77001 E=    -118.916624909686     steps=   91 RMS= 0.64068E-02 Markov E=    -120.346547801539     t=     4548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77002 E=    -119.874250775035     steps=  121 RMS= 0.57756E-02 Markov E=    -120.346547801539     t=     4548.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77003 E=    -118.820066087732     steps=  115 RMS= 0.54615E-02 Markov E=    -120.346547801539     t=     4548.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77004 E=    -118.962398203018     steps=  151 RMS= 0.73002E-02 Markov E=    -120.346547801539     t=     4548.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77005 E=    -120.501488141650     steps=   95 RMS= 0.61565E-02 Markov E=    -120.346547801539     t=     4548.8
guidesymopt> initial guidesym value for identity orientation=    -19.76977428    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71906845    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.46347874     iterations=    14 aa     0.639065        -2.22430        -1.44135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09054749     iterations=     9 aa      1.04030        0.380835        -1.17477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71906845     iterations=    11 aa      2.32240        0.946049E-01    0.777654    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23662686     iterations=    14 aa     -1.06825        -2.01083        0.271919    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83419795     iterations=     8 aa    -0.525707        -1.70177         1.79304    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82017332     iterations=    12 aa    -0.334818E-01     3.08189       -0.165259    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83419795     iterations=    17 aa     -1.01459         1.40539        -1.67325    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71774188     iterations=     9 aa      1.90626        0.317428        -1.45619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75263166     iterations=     6 aa      2.85096       -0.567441        0.957244    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71906845     iterations=    10 aa    -0.985808       -0.813149         2.47666    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23662686     iterations=    13 aa     0.577680        0.662879        0.528260E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07709736     iterations=     7 aa      2.28307        0.739281       -0.459059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.59542050     iterations=    10 aa      2.51115       -0.103719         1.72149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07709736     iterations=    14 aa      1.56397         1.75648        0.526854E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71906845     iterations=     8 aa      2.17502       -0.562338        0.472726    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09424521     iterations=     9 aa     0.725765       -0.645571        0.286606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84233859     iterations=    11 aa      2.28466        0.821302       -0.898711    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62193186     iterations=    12 aa     0.572727E-01    -1.12340         2.82361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86650668     iterations=    10 aa     0.566427         2.93322       -0.311115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23662686     iterations=    14 aa    -0.348502E-01    -2.38173        0.747390    
guidesymopt> BEST orientation guidesym value     -20.71906845     for aa      1.418475431        -1.699141796       -0.2148473199     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5014881     RMS=    0.6156507642E-02
guidesymcheck> mean and sd:         0.4187032959        0.3353620248 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4339537004        1.4339537004       -2.9480036919
guidesymcheck> mean and sd:         0.4259148726        0.3347292223 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77006 E=    -120.494971982062     steps=   68 RMS= 0.69242E-02 Markov E=    -120.501488141650     t=     4548.9
guidesymopt> initial guidesym value for identity orientation=    -19.82446152    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77482718    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77482718     iterations=     9 aa    -0.962975       -0.876364         2.55189    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85514971     iterations=    15 aa     -1.01540         2.73407       -0.151056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72630980     iterations=    12 aa    -0.857452E-01    -1.00535        -2.55191    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90883691     iterations=     6 aa     0.996557        -1.77230        -1.65382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69960817     iterations=    10 aa      1.63444       -0.978957         1.02264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90846979     iterations=    21 aa     0.569518        -1.15036       -0.935158    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90846979     iterations=    10 aa      1.23412       -0.234076        0.666825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87353102     iterations=    20 aa     0.896941        -1.57257        -1.78872    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77482718     iterations=    15 aa      2.23410         1.17597         1.16780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85841131     iterations=     7 aa     0.651966E-01   -0.117990E-01    0.294767E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90846979     iterations=    16 aa    -0.445179         2.00961        -1.02275    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88444715     iterations=     8 aa     -1.02830        -1.54312       -0.190775    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03751131     iterations=    12 aa      2.07260        -1.52487        0.106297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87338759     iterations=    10 aa      1.62480       -0.759349         1.70307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85841131     iterations=    16 aa     0.507756E-01   -0.483735E-01    -1.16088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63452222     iterations=     9 aa    -0.489366         1.57878         1.65649    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12725216     iterations=     7 aa     0.287745       -0.942338       -0.727224    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88444715     iterations=     8 aa      1.32793        -1.70007         1.45887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10843605     iterations=     6 aa    -0.877087        0.670363        -2.67337    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.61636328     iterations=     9 aa     0.484289        -1.88551        0.268929    
guidesymopt> BEST orientation guidesym value     -20.77482718     for aa      1.306753454        -1.798994990       -0.2937918691     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4949720     RMS=    0.6924246676E-02
guidesymcheck> mean and sd:         0.4184050869        0.3388663762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.4975859463        1.4975859463       -3.7788847405
guidesymcheck> mean and sd:         0.4186706861        0.3245497997 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77007 E=    -120.503483310327     steps=  108 RMS= 0.73718E-02 Markov E=    -120.494971982062     t=     4549.0
guidesymopt> initial guidesym value for identity orientation=    -19.85548204    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75108233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89083713     iterations=    20 aa     0.981990        -3.02096        0.900728E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75108233     iterations=    14 aa      1.99036       -0.956897        0.283267    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75108233     iterations=     9 aa     -1.62287        -2.21015        -1.40264    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15812645     iterations=     9 aa     0.569823        0.814618        0.873711E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75108233     iterations=    12 aa      2.05399       -0.833073        0.352824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.77509764     iterations=    18 aa    -0.347045         1.85623        -1.19019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99780385     iterations=    12 aa      1.02597         2.81676        0.973696    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15812645     iterations=     9 aa     -2.27516       -0.282850       -0.882315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97077756     iterations=    16 aa     -2.78639        0.763238         1.37560    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.75108233     iterations=    14 aa     0.561071         1.13529        -2.39796    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77509764     iterations=     8 aa      1.03790       -0.972995       -0.323842    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61488788     iterations=    11 aa     -2.53347        0.642164         1.18368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61488788     iterations=     9 aa      1.06728       -0.344827         2.17812    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75108233     iterations=    17 aa    -0.731029        0.602872        0.210350E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08133811     iterations=    18 aa     -2.42694       -0.154485        0.971457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97421888     iterations=    10 aa     0.355327        -2.28435        -2.04119    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.49849832     iterations=    11 aa    -0.736544        -1.55844        -1.89024    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75108233     iterations=    10 aa     0.497642         3.28298         1.45089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24612024     iterations=     6 aa      1.84703         1.22196       -0.292936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97421888     iterations=    15 aa    -0.260068        -1.84708         2.04464    
guidesymopt> BEST orientation guidesym value     -20.75108233     for aa     -1.622865808        -2.210154153        -1.402639603     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5034833     RMS=    0.7371770135E-02
guidesymcheck> mean and sd:         0.4114634235        0.3232407057 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4298821047        0.3590307468 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6423465656        1.6834320638       -3.5191510713
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77008 E=    -119.957225955566     steps=  144 RMS= 0.57595E-02 Markov E=    -120.503483310327     t=     4549.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77009 E=    -120.199214881531     steps=  107 RMS= 0.53835E-02 Markov E=    -120.503483310327     t=     4549.2
guidesymopt> initial guidesym value for identity orientation=    -19.64253712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.90984173    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.29991051     iterations=    21 aa      2.33385        0.695243       -0.528549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.51397086     iterations=     8 aa      1.46213        -1.42223        -2.37773    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06167020     iterations=    11 aa     0.533972       -0.832349       -0.891660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17912134     iterations=    12 aa     0.488336       -0.750647       -0.380560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82214462     iterations=    14 aa      1.57171         2.30740       -0.673867    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.50054663     iterations=     6 aa     0.456428       -0.344745        -2.48417    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79937855     iterations=    13 aa     0.816822        0.580330        -1.87460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75047172     iterations=    24 aa     0.536602E-01   -0.185110        -1.48561    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80048540     iterations=    12 aa    -0.144680        -1.55020       -0.978989E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78277201     iterations=     7 aa    -0.967288         1.21744        -1.89564    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64860273     iterations=    10 aa      1.76244        -1.54035        -1.14819    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17912134     iterations=     7 aa     0.984518        0.851613         2.72455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80048540     iterations=    12 aa     0.481634        -1.50598        0.535979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90984173     iterations=    15 aa    -0.795089         2.28282        0.651463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84581180     iterations=     9 aa      1.11149       -0.510181        0.193777    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.34912719     iterations=     8 aa      2.28753       -0.305754        0.603452    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.34912719     iterations=    13 aa      1.54372        -1.62082       -0.119321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78843526     iterations=    14 aa     0.181639       -0.205252         1.69358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.65335063     iterations=     5 aa    -0.313427        0.315880         1.06851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06167020     iterations=    12 aa     0.741835         1.20103         2.73260    
guidesymopt> BEST orientation guidesym value     -20.34912719     for aa      1.543724407        -1.620816266       -0.1193207335     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1992149     RMS=    0.5383490769E-02
guidesymcheck> mean and sd:         0.4929927753        0.3734024874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4857934709        0.3518928185 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77010 E=    -119.254408655055     steps=   88 RMS= 0.66308E-02 Markov E=    -120.199214881531     t=     4549.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77011 E=    -119.972943259012     steps=   84 RMS= 0.58161E-02 Markov E=    -120.199214881531     t=     4549.3
guidesymopt> initial guidesym value for identity orientation=    -19.65388616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35730083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84384176     iterations=    19 aa    -0.645826         1.72454        0.828851    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35730083     iterations=    12 aa    -0.150700        0.961337        -1.32414    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83419232     iterations=     8 aa    -0.487570         2.84756        0.973473E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96334375     iterations=     7 aa     0.140318        0.955673         1.58475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78255661     iterations=     6 aa    -0.572786       -0.598595E-01     2.86475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05852069     iterations=    11 aa     0.181238        0.924235        0.449824    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28296686     iterations=    34 aa    -0.436679         2.14770       -0.647893    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.35730083     iterations=    10 aa     -1.00260       -0.492195         2.12580    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77061534     iterations=    11 aa    -0.352606E-01     1.64981         1.78316    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35730083     iterations=    11 aa     -1.00668       -0.427865         2.02914    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83419232     iterations=     7 aa     -2.17081         2.02263        0.306489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90901825     iterations=    10 aa      1.18090       -0.302594        0.484622    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91822149     iterations=    14 aa     -1.13039        0.197554         2.51946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29828334     iterations=     8 aa    -0.779257        0.647404        0.174328    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16497961     iterations=    14 aa      1.31629        0.679395E-02    -1.69449    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63604127     iterations=     9 aa    -0.280559        -1.99751        -1.93524    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.40218249     iterations=    14 aa    -0.775879         1.12581        -3.30417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77061534     iterations=    14 aa    -0.145698         1.68101         1.87951    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82598818     iterations=     7 aa      1.26743       -0.948253         1.46924    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78255661     iterations=    10 aa     0.475121        0.243013        -2.58379    
guidesymopt> BEST orientation guidesym value     -20.40218249     for aa    -0.7758786883         1.125806747        -3.304169955     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9729433     RMS=    0.5816056491E-02
guidesymcheck> mean and sd:         0.4719742596        0.3679492847 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.9411948721        1.9411948721       -3.7497533249
guidesymcheck> mean and sd:         0.4798956942        0.3744512547 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.8830960358        2.7717134864       -3.4700640473
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77012 E=    -118.772262299409     steps=  127 RMS= 0.67304E-02 Markov E=    -119.972943259012     t=     4549.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77013 E=    -119.972884414979     steps=   78 RMS= 0.72372E-02 Markov E=    -119.972943259012     t=     4549.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77014 E=    -119.253775625573     steps=  104 RMS= 0.70067E-02 Markov E=    -119.972884414979     t=     4549.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77015 E=    -120.204429182362     steps=  119 RMS= 0.75844E-02 Markov E=    -119.972884414979     t=     4549.6
guidesymopt> initial guidesym value for identity orientation=    -19.71965288    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26488563    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02268511     iterations=    10 aa      1.48034        -1.86084        0.460296    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24883261     iterations=    12 aa     -1.88120        0.789585        0.563274    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26703533     iterations=    21 aa     0.629295       -0.747522       -0.734904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79596098     iterations=     9 aa     0.323285       -0.295759        0.534099    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79596098     iterations=     7 aa     -2.17337         1.65043        0.212968    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68494725     iterations=     9 aa    -0.384725        0.384343         1.24692    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.26703533     iterations=    13 aa      2.30769         2.10113        -1.50785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06090383     iterations=    17 aa     -1.04927        -2.03004        0.167997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77646559     iterations=     8 aa    -0.345299        -2.15187        -2.13073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87228533     iterations=    13 aa    -0.830267         1.10251       -0.245805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99257855     iterations=    10 aa    -0.864280         1.45781       -0.129554    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.26703533     iterations=     9 aa     0.945000       -0.191479        0.502561    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.26703533     iterations=    12 aa     -1.99544        -1.46691         1.14297    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.27775036     iterations=    13 aa     -2.04150         1.83267        -1.12191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90287725     iterations=    16 aa     -2.26514         1.02129        0.555544    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04041983     iterations=    24 aa     -2.06012         1.65768        -1.46919    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.27775036     iterations=     8 aa     0.853692       -0.531393E-01    -1.26489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26488563     iterations=    11 aa      1.90217        -1.26928        0.882613E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26703533     iterations=     9 aa     0.580204       -0.798103       -0.865428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01580580     iterations=     8 aa     0.982839         1.30945         1.24787    
guidesymopt> BEST orientation guidesym value     -20.27775036     for aa     0.8536916710       -0.5313928109E-01    -1.264893006     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2044292     RMS=    0.7584428153E-02
guidesymcheck> mean and sd:         0.5378985198        0.4608830956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2727228998        2.2727228998       -3.3250549332
guidesymcheck> mean and sd:         0.4689754096        0.3140151834 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77016 E=    -120.204469963197     steps=   87 RMS= 0.75207E-02 Markov E=    -120.204429182362     t=     4549.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77017 E=    -120.198034144888     steps=   95 RMS= 0.79448E-02 Markov E=    -120.204469963197     t=     4549.7
guidesymopt> initial guidesym value for identity orientation=    -19.71479082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25592175    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00512778     iterations=     8 aa     0.895900       -0.659676         1.08651    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99730304     iterations=     7 aa     0.829178         1.35807        -1.07055    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26160134     iterations=    17 aa    -0.106649E-01    -1.00812         1.25046    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.27587550     iterations=    18 aa     -1.20716         1.91697       -0.599081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01805646     iterations=    27 aa     0.954587        0.775567        0.291382    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.33618945     iterations=    13 aa      2.33666        -1.40826        -1.12786    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28058387     iterations=     9 aa     0.386603        0.728413        0.889454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01430592     iterations=     7 aa      1.33053       -0.713208        0.947963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93672328     iterations=     8 aa    -0.831589        -1.16588       -0.710637    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27587550     iterations=    13 aa     0.990163        0.148762         1.12915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09145917     iterations=    14 aa      1.42955        -2.20054         1.12808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90870381     iterations=     8 aa     0.508238        -1.41303        0.629261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04293742     iterations=     8 aa      2.79315        0.162310         1.20206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00857699     iterations=     9 aa     -1.56829        0.674714       -0.826208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25592175     iterations=    11 aa     0.233850E-01    0.996368        -1.72216    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79469813     iterations=    16 aa      1.20816       -0.648119       -0.941473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09145917     iterations=    16 aa    -0.239150        -2.33662        0.556009    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09145917     iterations=    11 aa    -0.719150        0.895364         2.43365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27587550     iterations=    26 aa     0.661090       -0.698517       -0.644634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67949488     iterations=     9 aa     0.931205        -2.50374        0.129683    
guidesymopt> BEST orientation guidesym value     -20.33618945     for aa      2.336656032        -1.408260751        -1.127857265     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1980341     RMS=    0.7944785819E-02
guidesymcheck> mean and sd:         0.4855165526        0.3591196328 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4850994446        0.3590412980 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77018 E=    -119.455839873343     steps=   83 RMS= 0.63676E-02 Markov E=    -120.198034144888     t=     4549.8
guidesymopt> initial guidesym value for identity orientation=    -19.71070158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84025015    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28804055     iterations=    12 aa     -1.89751         1.00417       -0.583441E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86386308     iterations=     9 aa     -2.25471        0.260933        -1.79511    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04372949     iterations=     9 aa      2.17441       -0.840536E-01    0.755002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71991526     iterations=     7 aa     -1.50852        0.887039        -1.54981    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92822462     iterations=     7 aa      1.74940        0.506240        0.264145    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75085291     iterations=     7 aa     0.701593       -0.941457E-01     2.31636    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90376508     iterations=     7 aa     -2.71123        0.773136E-01   -0.909454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92575038     iterations=    18 aa      1.09775         1.62258         1.01849    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71043280     iterations=    17 aa     -1.85534         2.00346         1.25612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90376508     iterations=    12 aa     0.733236        0.259838        -1.49592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89588348     iterations=     8 aa     0.502439E-01    -1.99056        -1.13827    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28804055     iterations=    19 aa      1.03739        0.127092         1.01960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11519814     iterations=    19 aa     0.947847        -2.12795         1.28399    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71043280     iterations=    18 aa    -0.336827       -0.815657        0.506250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90376508     iterations=    11 aa     0.917400       -0.144126        -2.42426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04640573     iterations=    10 aa     0.890056       -0.104174        0.958515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70204799     iterations=     7 aa      2.03413         2.35632        0.444844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02881018     iterations=    14 aa     0.498179        -1.37037        0.296672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04372949     iterations=     7 aa     0.391176        -2.16857       -0.850153    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.64773879     iterations=     8 aa     0.857183       -0.629921        -1.57576    
guidesymopt> BEST orientation guidesym value     -20.71043280     for aa     -1.855337516         2.003457001         1.256120689     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4558399     RMS=    0.6367643892E-02
guidesymcheck> mean and sd:         0.4043025943        0.3178310842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.7219182938        1.7219182938       -3.5107135382
guidesymcheck> mean and sd:         0.4489075052        0.3878877834 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77019 E=    -118.742511759214     steps=   99 RMS= 0.79385E-02 Markov E=    -119.455839873343     t=     4549.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77020 E=    -117.918652957057     steps=   85 RMS= 0.61378E-02 Markov E=    -119.455839873343     t=     4550.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77021 E=    -120.366676447163     steps=  191 RMS= 0.76921E-02 Markov E=    -119.455839873343     t=     4550.1
guidesymopt> initial guidesym value for identity orientation=    -19.78957177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02565534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26398616     iterations=    17 aa     0.895951        0.663992         2.32314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17102435     iterations=     8 aa    -0.385589         2.44945         1.73949    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.37236892     iterations=    11 aa     -1.02939        0.196440        0.941702    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91505671     iterations=    10 aa     -2.08344         2.25721       -0.421463    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17102435     iterations=    13 aa    -0.984127         1.09829        -1.85896    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.54851403     iterations=    11 aa     -1.46433        -1.41008       -0.175685    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54851403     iterations=     9 aa     0.727309        0.843211       -0.837417E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72540980     iterations=     9 aa     0.703270        0.593046E-01     2.43373    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27192038     iterations=    18 aa    -0.518476        -1.12161        -2.30741    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.02565534     iterations=    10 aa      2.91204         1.17593        0.231276    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37236892     iterations=    22 aa     0.765556         1.18579        -2.54543    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54851403     iterations=     7 aa     0.754434        0.819960       -0.141107    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27141388     iterations=    10 aa     0.339457        -1.03209        -1.41262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27192038     iterations=    12 aa    -0.313281         2.28746       -0.767695    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54851403     iterations=    12 aa     -1.35843        -1.50782       -0.863074E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99974049     iterations=    11 aa     0.535919        -2.08150        -2.17733    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54851403     iterations=    10 aa    -0.292324        -2.07206        0.652326    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.57007106     iterations=    14 aa     0.833778       -0.978882         2.80692    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94087792     iterations=     8 aa     -1.67522        -1.24797       -0.908732    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17102435     iterations=    13 aa      1.58317        -1.46672        -1.28114    
guidesymopt> BEST orientation guidesym value     -20.57007106     for aa     0.8337775572       -0.9788821096         2.806920306     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.3666764     RMS=    0.7692112121E-02
guidesymcheck> mean and sd:         0.4454489086        0.2980044424 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4386143974        0.3031989107 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.3708464751        2.4768168328       -3.9584780428
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77022 E=    -120.413825360922     steps=  130 RMS= 0.48072E-02 Markov E=    -120.366676447163     t=     4550.2
guidesymopt> initial guidesym value for identity orientation=    -19.79123794    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48339153    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48339153     iterations=    21 aa     -2.46292         1.63792         1.46398    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53647163     iterations=    17 aa     0.149740        -1.00672        -1.22989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00994277     iterations=    18 aa     -2.64165       -0.984988       -0.651887E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47743431     iterations=    13 aa     0.863758        0.624300       -0.745076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27473893     iterations=     9 aa     -1.07790        0.354223        0.791636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03313893     iterations=    13 aa     0.522779        -2.40949       -0.857856    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90991354     iterations=     8 aa      2.40780       -0.593738        0.823676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48339153     iterations=    25 aa     -1.08582        0.337939        -2.02391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27473893     iterations=    11 aa    -0.689153        -2.23747        -1.28688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99820052     iterations=    15 aa    -0.559344         2.52853        0.603659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83681894     iterations=    10 aa     0.646143         1.72750        -1.60413    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.53647163     iterations=    14 aa     0.558919       -0.772669       -0.351489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27473893     iterations=    16 aa      1.77396         2.06669         1.66969    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53647163     iterations=    32 aa      1.06271        0.122854         1.59256    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78777080     iterations=     8 aa    -0.428720       -0.998865       -0.436015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87809300     iterations=     9 aa    -0.295712        -1.87415       -0.669680    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48339153     iterations=    12 aa    -0.755190       -0.553444       -0.322555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83877958     iterations=    14 aa     -1.97250       -0.560590        0.364717E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87809300     iterations=     8 aa     -1.62101        -1.45984        -1.52115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27473893     iterations=    10 aa     0.770735         1.26217        -2.35541    
guidesymopt> BEST orientation guidesym value     -20.53647163     for aa     0.5589187820       -0.7726685153       -0.3514885356     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4138254     RMS=    0.4807178553E-02
guidesymcheck> mean and sd:         0.5092483796        0.4368010359 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4591251133        0.3416581652 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77023 E=    -119.404126851139     steps=   82 RMS= 0.67864E-02 Markov E=    -120.413825360922     t=     4550.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77024 E=    -120.291795273970     steps=  129 RMS= 0.67243E-02 Markov E=    -120.413825360922     t=     4550.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77025 E=    -119.873136411310     steps=   71 RMS= 0.66332E-02 Markov E=    -120.413825360922     t=     4550.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77026 E=    -119.489908613149     steps=  128 RMS= 0.75475E-02 Markov E=    -120.413825360922     t=     4550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77027 E=    -120.395938413020     steps=   86 RMS= 0.52960E-02 Markov E=    -120.413825360922     t=     4550.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77028 E=    -119.165242674916     steps=  193 RMS= 0.59169E-02 Markov E=    -120.413825360922     t=     4550.6
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77029 E=    -120.177101750135     steps=  105 RMS= 0.78060E-02 Markov E=    -120.413825360922     t=     4550.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77030 E=    -120.363733805968     steps=   60 RMS= 0.76911E-02 Markov E=    -120.413825360922     t=     4550.7
guidesymopt> initial guidesym value for identity orientation=    -19.76466158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48943935    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00819274     iterations=    18 aa     -1.39084       -0.800609        0.760905    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.60873428     iterations=     9 aa    -0.452613        -1.09767        -2.14739    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95342797     iterations=    10 aa     -1.02771        -2.21240       -0.911271    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19779157     iterations=    10 aa      2.00932         1.66762         1.55662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05216128     iterations=    11 aa     0.853645        -1.21402         1.02198    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20694512     iterations=    19 aa     -1.09026       -0.903432         2.45551    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00819274     iterations=    11 aa     0.340935         2.02967         1.98125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05216128     iterations=    14 aa      1.36520       -0.883676         1.62362    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83353221     iterations=    11 aa    -0.829917        -2.86219        0.413010    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10319649     iterations=     9 aa     -1.14407        0.525095         2.96178    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08011566     iterations=     9 aa    -0.461944        0.882606        -1.28698    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19779157     iterations=    10 aa     0.517086         1.24589        -2.08633    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08011566     iterations=    26 aa    -0.435519        0.904495        -1.34801    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08011566     iterations=    10 aa    -0.650412        0.690531       -0.784789    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95342797     iterations=    11 aa     -1.21164        -2.15627       -0.977199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05216128     iterations=    10 aa    -0.814820        -1.22690       -0.951154    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20694512     iterations=     9 aa    -0.352705E-01     1.15257        -1.51015    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08011566     iterations=     8 aa     0.240826        -2.47999        -1.09301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72222885     iterations=     9 aa    -0.361378        -1.71095        -1.99880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19779157     iterations=     8 aa     0.973463         1.18967        -2.55481    
guidesymopt> BEST orientation guidesym value     -20.60873428     for aa    -0.4526127175        -1.097665865        -2.147388574     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3637338     RMS=    0.7691063369E-02
guidesymcheck> mean and sd:         0.4618254954        0.3788068022 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4477828547        0.3548046996 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77031 E=    -119.047475108457     steps=   82 RMS= 0.75499E-02 Markov E=    -120.363733805968     t=     4550.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77032 E=    -120.297978846794     steps=   54 RMS= 0.76277E-02 Markov E=    -120.363733805968     t=     4550.8
guidesymopt> initial guidesym value for identity orientation=    -19.98489393    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18610998    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98920289     iterations=    13 aa    -0.794372        0.429062         1.54991    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59364213     iterations=    16 aa    -0.971481        0.810933        -2.64984    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59364213     iterations=    10 aa      1.57466         1.61531        0.390194E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82938442     iterations=     9 aa     0.857160         2.38647        -1.12826    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25616654     iterations=    14 aa      2.25300        0.998500        0.856625    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82938442     iterations=    14 aa     -2.36951       -0.877088         1.11553    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59364213     iterations=    23 aa      2.21676        0.638922       -0.506510    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23540583     iterations=     7 aa    -0.639433        0.723444         2.23912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98920289     iterations=    19 aa      1.04703        -2.09588        0.211304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18610998     iterations=     9 aa      1.90691         2.58545        0.198755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13866225     iterations=    10 aa      2.37920       -0.475280        -2.18795    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96751932     iterations=    11 aa      1.87198       -0.483996         1.71767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99525116     iterations=    16 aa    -0.537254         3.28265       -0.339487    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61170067     iterations=    11 aa     -2.18615       -0.452235       -0.705341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18610998     iterations=     9 aa     0.186163        0.101875        -2.88634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05605354     iterations=    16 aa    -0.747407       -0.857146        -1.61230    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25616654     iterations=     7 aa    -0.853470        0.124218        0.592814    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13866225     iterations=    12 aa    -0.822246E-01    -1.47015        0.776528E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10522703     iterations=    15 aa    -0.367424         2.48649        -1.81083    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10582848     iterations=    12 aa      1.14337        -1.22913       -0.907298    
guidesymopt> BEST orientation guidesym value     -20.82938442     for aa     -2.369506231       -0.8770878101         1.115527791     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2979788     RMS=    0.7627715525E-02
guidesymcheck> mean and sd:         0.4262926631        0.3175256828 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4535791521        0.3990052994 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77033 E=    -120.483548033996     steps=   85 RMS= 0.52703E-02 Markov E=    -120.297978846794     t=     4550.9
guidesymopt> initial guidesym value for identity orientation=    -19.63932119    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33381687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.73218331     iterations=     8 aa      1.27452       -0.888022         2.49482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15280687     iterations=    14 aa    -0.876049       -0.568512       -0.198034    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15280687     iterations=     9 aa     -1.10267       -0.780200E-01    -1.10935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77075889     iterations=     8 aa    -0.308922        -1.91520       -0.635720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89665065     iterations=    16 aa     -1.73586         1.15411        -1.03087    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15280687     iterations=    20 aa    -0.407131         2.33332         1.18560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63576628     iterations=    11 aa    -0.391212        0.138881        0.450533    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.33381687     iterations=    20 aa      2.13762       -0.378961        0.672333    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33381687     iterations=    12 aa      2.24976        0.725189         1.18447    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33381687     iterations=    12 aa    -0.933619        0.493447        0.465587    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.33381687     iterations=    14 aa     -2.19666        -1.81253        -1.62508    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12064902     iterations=    18 aa      1.27678        -2.18440         1.33681    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.75647977     iterations=    11 aa      2.01431         1.16961         2.17589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12064902     iterations=    14 aa      1.17101       -0.269140        -1.88623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09120713     iterations=    10 aa     -1.29820        0.859552       -0.566263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15280687     iterations=    10 aa      2.23572       -0.277620       -0.935374    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12064902     iterations=    16 aa     0.921648        0.457953       -0.658264    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73218331     iterations=     9 aa    -0.750176       -0.828593       -0.441095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15280687     iterations=     7 aa    -0.585786         2.33676         1.25201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12064902     iterations=    14 aa      1.18146       -0.437516        -2.10783    
guidesymopt> BEST orientation guidesym value     -20.33381687     for aa    -0.9336192423        0.4934466488        0.4655867445     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4835480     RMS=    0.5270298207E-02
guidesymcheck> mean and sd:         0.4639385171        0.3016019675 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3700877339        1.3700877339       -3.9204235035
guidesymcheck> mean and sd:         0.4870105636        0.3513574551 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.6795283430        2.0518864993       -3.2531725558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77034 E=    -120.594207643801     steps=   74 RMS= 0.69959E-02 Markov E=    -120.483548033996     t=     4551.0
guidesymopt> initial guidesym value for identity orientation=    -19.77840837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45911697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09768924     iterations=    15 aa     -2.46588        0.403361        0.293742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79274500     iterations=     9 aa    -0.368148         1.22395        0.257737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27333284     iterations=    12 aa      1.18096       -0.372127        -2.00673    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09768924     iterations=     9 aa     0.689055        0.403020         1.98539    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04614134     iterations=     7 aa      1.67270        -1.80562        0.824849    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13698902     iterations=    17 aa     -1.46686        0.420795       -0.126555    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81524274     iterations=    12 aa      2.24108        0.671653        0.462003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26642028     iterations=    10 aa      1.50641         1.16528        -1.24919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27333284     iterations=    25 aa     -1.96825       -0.895386       -0.452582    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72029889     iterations=    12 aa     -1.00712         2.01162       -0.338863    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84071260     iterations=    10 aa    -0.807471E-01    0.248305         1.95046    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72029889     iterations=    12 aa     -1.31220         1.80656       -0.161249    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45911697     iterations=    12 aa     -1.08063        -1.12199         2.67817    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45911697     iterations=    14 aa      1.75374        -1.14481        0.197900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27333284     iterations=    19 aa     -1.47273        -1.53626       -0.833998E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45911697     iterations=    11 aa    -0.450772        -2.29569        -1.16140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45911697     iterations=    15 aa    -0.684861        -2.29181        -1.25167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14175298     iterations=    10 aa     -1.53897       -0.664364        0.393880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27333284     iterations=    12 aa      1.43216        -2.13803         1.39291    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.72029889     iterations=    14 aa     0.990901       -0.699372E-01     1.33983    
guidesymopt> BEST orientation guidesym value     -20.72029889     for aa     0.9909014437       -0.6993716208E-01     1.339826014     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5942076     RMS=    0.6995933254E-02
guidesymcheck> mean and sd:         0.4260803468        0.3363281836 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4317432192        0.3358044478 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77035 E=    -119.288875372173     steps=   78 RMS= 0.66528E-02 Markov E=    -120.594207643801     t=     4551.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77036 E=    -118.256580271127     steps=  166 RMS= 0.71985E-02 Markov E=    -120.594207643801     t=     4551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77037 E=    -119.299557209848     steps=   77 RMS= 0.66272E-02 Markov E=    -120.594207643801     t=     4551.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77038 E=    -120.594304069263     steps=   64 RMS= 0.71193E-02 Markov E=    -120.594207643801     t=     4551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77039 E=    -119.611862304404     steps=  165 RMS= 0.77369E-02 Markov E=    -120.594304069263     t=     4551.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77040 E=    -118.880398604428     steps=  169 RMS= 0.63912E-02 Markov E=    -120.594304069263     t=     4551.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77041 E=    -120.288040272598     steps=   77 RMS= 0.69279E-02 Markov E=    -120.594304069263     t=     4551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77042 E=    -120.593733590504     steps=   83 RMS= 0.63530E-02 Markov E=    -120.594304069263     t=     4551.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77043 E=    -120.552885007713     steps=   60 RMS= 0.58929E-02 Markov E=    -120.593733590504     t=     4551.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77044 E=    -120.592535283652     steps=  116 RMS= 0.62464E-02 Markov E=    -120.593733590504     t=     4551.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77045 E=    -120.576701637261     steps=   64 RMS= 0.66275E-02 Markov E=    -120.592535283652     t=     4551.7
guidesymopt> initial guidesym value for identity orientation=    -19.96638995    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35718926    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35718926     iterations=    15 aa     -2.25735        0.445031        -1.03735    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35718926     iterations=    10 aa     -1.08809         1.15995         2.78442    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.81375929     iterations=     9 aa     0.353845        -1.60054       -0.371442    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95903481     iterations=    10 aa     -1.50470         1.66396       -0.141981E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83704813     iterations=    12 aa     0.281679E-01    -1.04685        0.145367    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35718926     iterations=    23 aa    -0.842515         1.20693         2.56412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07001511     iterations=     9 aa    -0.774371       -0.170913       -0.362867    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95903481     iterations=    11 aa    -0.511616         2.24738       -0.556273    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11608049     iterations=    15 aa     -1.36958        -1.57876        0.836225    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35718926     iterations=    11 aa     0.944614        0.455659       -0.483994    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35718926     iterations=    27 aa     0.248008         1.07481         1.13544    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35718926     iterations=    12 aa     -2.13741       -0.382665       -0.635995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38507840     iterations=     8 aa     -1.12590        0.605260        -1.82158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30834115     iterations=    10 aa     -1.54692       -0.571318        0.982475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38767673     iterations=    11 aa     -1.35193        -2.17881        -1.42408    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35718926     iterations=    18 aa     -2.09127       -0.522126       -0.558654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85483894     iterations=    11 aa     -1.19495        -1.32849       -0.648903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19356656     iterations=     9 aa     -2.93032        -1.18267       -0.245411    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30834115     iterations=    13 aa     -1.00385        -1.72091         1.94892    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38507840     iterations=    19 aa    -0.636908         1.67154        -2.93231    
guidesymopt> BEST orientation guidesym value     -20.95903481     for aa     -1.504697885         1.663958397       -0.1419811970E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5767016     RMS=    0.6627488421E-02
guidesymcheck> mean and sd:         0.3717845874        0.2884983517 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5619670508        1.5619670508       -3.3584376041
guidesymcheck> mean and sd:         0.3698593981        0.2704604662 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77046 E=    -119.826719029154     steps=   60 RMS= 0.63896E-02 Markov E=    -120.576701637261     t=     4551.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77047 E=    -119.243182064161     steps=  101 RMS= 0.77227E-02 Markov E=    -120.576701637261     t=     4551.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77048 E=    -120.576949130252     steps=   56 RMS= 0.55136E-02 Markov E=    -120.576701637261     t=     4551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77049 E=    -119.214098487075     steps=   70 RMS= 0.77918E-02 Markov E=    -120.576949130252     t=     4551.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77050 E=    -119.333046283588     steps=  182 RMS= 0.68507E-02 Markov E=    -120.576949130252     t=     4552.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77051 E=    -120.365654738171     steps=   61 RMS= 0.69722E-02 Markov E=    -120.576949130252     t=     4552.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77052 E=    -119.617968929308     steps=  147 RMS= 0.76212E-02 Markov E=    -120.576949130252     t=     4552.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77053 E=    -119.715572619053     steps=   80 RMS= 0.65680E-02 Markov E=    -120.576949130252     t=     4552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77054 E=    -120.463217663489     steps=   53 RMS= 0.79836E-02 Markov E=    -120.576949130252     t=     4552.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77055 E=    -119.518722199262     steps=  100 RMS= 0.74551E-02 Markov E=    -120.576949130252     t=     4552.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77056 E=    -120.576500130210     steps=   75 RMS= 0.66768E-02 Markov E=    -120.576949130252     t=     4552.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77057 E=    -120.229475338224     steps=   90 RMS= 0.47563E-02 Markov E=    -120.576500130210     t=     4552.4
guidesymopt> initial guidesym value for identity orientation=    -19.90718832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25792194    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99018937     iterations=    10 aa     0.834665E-02     2.37662       -0.759145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25792194     iterations=     8 aa      2.12782         1.40336         1.45371    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05284106     iterations=     8 aa     -1.49043        -2.61316       -0.129375    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88746010     iterations=     9 aa    -0.171383       -0.121922       -0.773372    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25792194     iterations=     9 aa    -0.658538        0.827470       -0.213224    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25792194     iterations=    11 aa     0.572633         1.21600        -2.17386    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25792194     iterations=    22 aa      2.26141        0.715991         1.22397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30249421     iterations=    10 aa     0.924403        -1.38365         2.79637    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95800707     iterations=    10 aa     -2.03503         1.67872         1.16795    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30249421     iterations=    11 aa      1.92375        -1.43814        -1.31071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05284106     iterations=    11 aa      2.21302         2.37128        0.184622    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18327774     iterations=    11 aa     -2.32386        0.965756        -1.30328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18327774     iterations=    17 aa     -1.56571        -1.46399       -0.116899    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88310995     iterations=     7 aa     0.581075         2.00367       -0.155937    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99018937     iterations=    21 aa      1.00324        0.395568E-01     1.62386    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99018937     iterations=    12 aa     -2.40672        0.363214E-01    0.837740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25792194     iterations=    12 aa    -0.773146        0.718480        0.580531E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25252413     iterations=    19 aa      1.02277        -2.30038         1.38919    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99018937     iterations=    13 aa     0.329237       -0.843738       -0.674493    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99018937     iterations=    12 aa     0.163689       -0.917557        -1.03729    
guidesymopt> BEST orientation guidesym value     -20.99018937     for aa     0.8346650405E-02     2.376622442       -0.7591449545     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2294753     RMS=    0.4756250384E-02
guidesymcheck> mean and sd:         0.3711638572        0.2880332051 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6578142161        1.6578142161       -3.4764212591
guidesymcheck> mean and sd:         0.3699828369        0.2709355044 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.2185449553        1.5837161929       -3.0280451558
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77058 E=    -120.228698497298     steps=   77 RMS= 0.75182E-02 Markov E=    -120.229475338224     t=     4552.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77059 E=    -119.640681769892     steps=  129 RMS= 0.68165E-02 Markov E=    -120.228698497298     t=     4552.5
guidesymopt> initial guidesym value for identity orientation=    -19.88094723    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06986814    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06986814     iterations=     9 aa      1.03715        0.803085E-01     1.63101    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76814039     iterations=    20 aa     0.872296        -2.27222         1.31648    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06092527     iterations=     7 aa     -1.59864       -0.276451E-01    0.556825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12696544     iterations=    16 aa     0.698705         2.15063         1.92915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76814039     iterations=     9 aa     0.513063        0.941134        0.589942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25450998     iterations=     6 aa    -0.272744       -0.336344        0.260961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25450998     iterations=    16 aa    -0.149048        -3.40754       -0.520825    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12696544     iterations=    21 aa      1.29855        -1.24293       -0.846674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25450998     iterations=    33 aa      2.40202        -1.79573       -0.648018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76814039     iterations=    13 aa      1.02441        0.351154       -0.750410    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37590009     iterations=    29 aa     -3.30720        0.134873        -1.66320    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43426329     iterations=    15 aa    -0.703507       -0.453071       -0.117822    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43426329     iterations=    16 aa      2.19506        0.765731       -0.304394    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95959160     iterations=    13 aa      1.40851         1.04485       -0.153496    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39338858     iterations=    17 aa    -0.747657       -0.749633        0.487054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20702095     iterations=     7 aa     -1.81009        0.699993         1.79556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25450998     iterations=    17 aa     0.260618        -3.35287       -0.573800    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37590009     iterations=    10 aa     -1.60918        -1.84596        -1.38795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76814039     iterations=    13 aa     0.890046        0.574383       -0.312141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25450998     iterations=    29 aa    -0.312264       -0.298207        0.108042E-01
guidesymopt> BEST orientation guidesym value     -21.06986814     for aa    -0.4201787165        -1.053750042        -2.089618201     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6406818     RMS=    0.6816460999E-02
guidesymcheck> mean and sd:         0.3715909162        0.2892285281 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3682086830        0.2966458884 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.2965553174        2.2331367969       -3.6327061502
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77060 E=    -118.675376013528     steps=  172 RMS= 0.71832E-02 Markov E=    -119.640681769892     t=     4552.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77061 E=    -119.585983916493     steps=   96 RMS= 0.68287E-02 Markov E=    -119.640681769892     t=     4552.7
guidesymopt> initial guidesym value for identity orientation=    -19.74995800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72122776    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80678868     iterations=     8 aa      2.59634       -0.920661        0.153776    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99864231     iterations=    10 aa     -2.85509       -0.322771       -0.114601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75783557     iterations=     7 aa     -1.02695         1.64429       -0.861783    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72122776     iterations=    21 aa     -1.15347         1.92215       -0.263866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07626289     iterations=    11 aa     0.420990       -0.458991E-01    -2.37913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47098355     iterations=    17 aa     -1.11402         2.41567         1.16773    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05892688     iterations=    21 aa      1.32352        -1.12443       -0.752978    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72563169     iterations=     7 aa      1.20241        0.254393       -0.371974E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34679349     iterations=     9 aa    -0.851222        0.502506        0.664413    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85540236     iterations=    12 aa      1.49295        -1.06305         1.82961    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34679349     iterations=    19 aa      1.80669        -1.24204        0.332427    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40831222     iterations=    13 aa     -2.41814        0.548042       -0.769255    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75483790     iterations=    13 aa      1.18884       -0.291943        -1.76035    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93327084     iterations=     7 aa     0.342361         1.16670        0.144660    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75483790     iterations=    18 aa    -0.185358        -2.21290        0.870518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47098355     iterations=    11 aa    -0.454481       -0.743118        0.566961    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97167987     iterations=    10 aa     0.249352E-01     1.57392        0.219936E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47098355     iterations=    16 aa    -0.892611       -0.139103        -1.05636    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84008585     iterations=    10 aa    -0.681981       -0.135047E-01    -2.43560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05892688     iterations=    14 aa    -0.606655         1.57665        -1.58843    
guidesymopt> BEST orientation guidesym value     -20.75483790     for aa      1.188842255       -0.2919429925        -1.760349091     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5859839     RMS=    0.6828739347E-02
guidesymcheck> mean and sd:         0.4099198651        0.3635902686 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        2.2249379604        2.2249379604       -3.6477333781
guidesymcheck> mean and sd:         0.3981960526        0.3115284710 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.3700186894        1.5481605321       -3.5451225997
      26        1.5235943408        1.7335316674       -2.6277511730
guidesymcheck> suggest replacing atom       26 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77062 E=     -119.4077576507 steps=   83 RMS= 0.78442E-02                               t=     4552.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77063 E=     -118.9101006524 steps=   59 RMS= 0.70787E-02                               t=     4552.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77064 E=    -118.696739339378     steps=  100 RMS= 0.69208E-02 Markov E=    -119.585983916493     t=     4552.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77065 E=    -119.432416767872     steps=  108 RMS= 0.67420E-02 Markov E=    -119.585983916493     t=     4553.0
guidesymopt> initial guidesym value for identity orientation=    -19.78345190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65050890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86736180     iterations=     8 aa     -1.02608        -1.75917       -0.934521    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65050890     iterations=    12 aa    -0.753162        -2.01607        0.515373    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65050890     iterations=    11 aa      1.17529       -0.683835        -2.31016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62727596     iterations=     8 aa    -0.736045       -0.238745        -2.52357    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82538225     iterations=    14 aa     -1.18056         1.21461        -1.19085    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39818650     iterations=    10 aa    -0.832489       -0.312840       -0.739832    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39818650     iterations=    21 aa      1.69220        -2.44013        -1.36021    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86736180     iterations=     7 aa      1.52671        0.608304        -2.29446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.84303755     iterations=    14 aa     -1.40937        -1.19821         1.12087    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01547480     iterations=    14 aa     -1.45908        -1.22451       -0.355136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80556354     iterations=     8 aa      1.85529        -1.98136        0.424406    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22844421     iterations=    13 aa     -1.37367       -0.964148E-01     1.78583    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76582175     iterations=     9 aa    -0.553320        -1.31295        0.875688    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.65050890     iterations=    12 aa     0.775637        0.683014       -0.101884    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39818650     iterations=     8 aa    -0.526247       -0.694506        0.313380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39818650     iterations=     9 aa    -0.878932         1.04261        -2.93977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51700783     iterations=    12 aa     -1.83723         1.30851        0.225666    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95127728     iterations=     7 aa     -2.34209        -2.03937       -0.164081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84760744     iterations=    15 aa     -1.46264       -0.552960        -1.92248    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01547480     iterations=    12 aa     -2.15459        0.220235        -1.36720    
guidesymopt> BEST orientation guidesym value     -20.65050890     for aa    -0.7531621882        -2.016066938        0.5153731097     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4324168     RMS=    0.6741951776E-02
guidesymcheck> mean and sd:         0.4266702884        0.3008846764 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4330349014        0.3114794324 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77066 E=    -119.810047091437     steps=  127 RMS= 0.68937E-02 Markov E=    -119.432416767872     t=     4553.1
guidesymopt> initial guidesym value for identity orientation=    -20.19951705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36091722    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73935055     iterations=     6 aa     -2.14078       -0.376667       -0.706590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72306616     iterations=    18 aa     0.787122        -1.83059       -0.371820    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94108886     iterations=    11 aa     0.126529E-02    -1.86059        -1.68904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36091722     iterations=     7 aa    -0.123528        0.676699E-02     2.21185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97842413     iterations=     8 aa      2.03958         1.97497       -0.378451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06203566     iterations=    13 aa    -0.997158        -1.05785         1.89074    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.73935055     iterations=     8 aa    -0.961503        -1.88511        0.396631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68990282     iterations=     9 aa      1.36899         1.78381        0.199433    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62833641     iterations=     7 aa    -0.672705        -1.00257        -2.49151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68990282     iterations=    18 aa     -1.01241        0.179545        -1.67565    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18858888     iterations=    11 aa     -2.59815       -0.476099E-01    0.394450    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96167149     iterations=     9 aa     0.347204        0.557178         1.97524    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72306616     iterations=    17 aa      1.05378        -1.67349       -0.169913    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73935055     iterations=     8 aa     0.556749E-01     1.14607         1.35340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93931653     iterations=     7 aa      1.98506         1.32093        -1.55482    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13886060     iterations=    16 aa      1.37720       -0.529583       -0.812662    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58033255     iterations=    11 aa     -2.36479        0.152680       -0.666777    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.73935055     iterations=    16 aa     0.369426        -2.28215         1.09856    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01301281     iterations=    10 aa      1.18363        0.278941        -2.43624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58033255     iterations=     9 aa    -0.311065        -2.41836        0.850504    
guidesymopt> BEST orientation guidesym value     -20.73935055     for aa     0.5567485930E-01     1.146072195         1.353404311     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8100471     RMS=    0.6893677451E-02
guidesymcheck> mean and sd:         0.4675213258        0.3315740312 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4600581536        0.3162665130 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77067 E=    -119.384498437335     steps=   97 RMS= 0.46442E-02 Markov E=    -119.810047091437     t=     4553.2
guidesymopt> initial guidesym value for identity orientation=    -20.40034598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56412099    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56353634     iterations=    21 aa    -0.264225       -0.164453         2.05880    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16362150     iterations=     9 aa      1.11373         1.19389        -2.56931    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63487375     iterations=    14 aa      1.25048       -0.791856        -1.08310    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.96576622     iterations=    17 aa      1.07696        0.225001       -0.907293    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16362150     iterations=     9 aa     0.907789        -1.81748       -0.379915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63487375     iterations=    15 aa     0.794225         1.37581         1.55451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63487375     iterations=    13 aa     -1.00132        -1.69033         1.32731    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.07821929     iterations=    11 aa    -0.734292       -0.568389       -0.179718    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.16362150     iterations=    21 aa    -0.476566         1.04681       -0.596438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.96187973     iterations=    16 aa    -0.109372       -0.927194        -1.58307    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56412099     iterations=     9 aa    -0.188175        0.152967        0.112434    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96576622     iterations=    19 aa      1.12936       -0.884140        -2.40585    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.16362150     iterations=    14 aa     -1.29691       -0.253619         1.75443    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44811381     iterations=    11 aa    -0.212693        -1.54703         2.93670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96187973     iterations=    16 aa     0.932577        0.909457         2.94801    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49801342     iterations=     7 aa      1.10246         1.29640       -0.749967    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28311403     iterations=     8 aa    -0.675431        -1.25061        -1.33852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56412099     iterations=     8 aa     0.171455        0.290575        -2.71179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44373385     iterations=     5 aa     -1.31889       -0.547905        -2.63798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.16362150     iterations=     8 aa     -1.12573        0.343347        0.909389    
guidesymopt> BEST orientation guidesym value     -21.16362150     for aa      1.113727691         1.193894301        -2.569305264     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.3844984     RMS=    0.4644201105E-02
guidesymcheck> mean and sd:         0.4481034903        0.3442945531 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.9758570228        1.9758570228       -3.5268311053
guidesymcheck> mean and sd:         0.4667407099        0.3719367758 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6505642046        2.4932177298       -3.5706473370
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77068 E=    -119.191502085918     steps=   82 RMS= 0.53462E-02 Markov E=    -119.384498437335     t=     4553.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77069 E=    -118.509418561580     steps=  110 RMS= 0.71458E-02 Markov E=    -119.384498437335     t=     4553.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77070 E=    -119.403725885137     steps=   64 RMS= 0.64293E-02 Markov E=    -119.384498437335     t=     4553.3
guidesymopt> initial guidesym value for identity orientation=    -20.32904113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48744143    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80675571     iterations=    23 aa      2.17260       -0.922770       -0.838673    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77471676     iterations=    10 aa    -0.828501         3.28570        -1.27296    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29828974     iterations=    13 aa      1.10865       -0.208791        -2.88654    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92779190     iterations=    23 aa     -1.13732         1.17808         2.81861    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95617058     iterations=    10 aa     0.446209         2.26055        0.708542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51870665     iterations=    20 aa      1.31014       -0.572460       -0.814067    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22956724     iterations=    20 aa      2.02863         1.51486         1.58549    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.22956724     iterations=    19 aa      1.34009        -1.50337       -0.738773E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22956724     iterations=     8 aa      2.13733       -0.110964        0.906111    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37548036     iterations=     8 aa     -1.30928        0.334048E-01    0.174509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80675571     iterations=    16 aa    -0.890979       -0.255036       -0.209541    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90588219     iterations=    11 aa     -2.34619        0.518182        0.617294    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92779190     iterations=    15 aa     0.710785        0.777366        0.236678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29828974     iterations=    21 aa     0.966075        0.102962        -2.36408    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95617058     iterations=    13 aa     -1.05361        0.489807        -2.10654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80675571     iterations=    12 aa    -0.729705         1.00285        -2.41817    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48744143     iterations=     8 aa      1.13020        -2.65505       -0.226340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92779190     iterations=    10 aa    -0.113031         1.21112         1.72442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90588219     iterations=    19 aa     -2.02437        -2.13686         1.28297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37548036     iterations=     9 aa    -0.740550         1.28547        -1.54067    
guidesymopt> BEST orientation guidesym value     -21.22956724     for aa      1.340094730        -1.503366447       -0.7387733880E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4037259     RMS=    0.6429349088E-02
guidesymcheck> mean and sd:         0.4589626267        0.3896185452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.8337246793        1.8337246793       -3.5041978898
guidesymcheck> mean and sd:         0.4324935290        0.3679622447 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        2.3141726976        4.1478973769       -3.5041978898
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77071 E=    -119.741949920595     steps=  146 RMS= 0.61510E-02 Markov E=    -119.403725885137     t=     4553.5
guidesymopt> initial guidesym value for identity orientation=    -19.96017793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19962342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90004164     iterations=     8 aa    -0.322888        0.122866         2.16032    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38202077     iterations=    11 aa     0.252180        -1.47876        0.119237    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18310532     iterations=     8 aa     0.811542        0.623516        -1.70190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72833306     iterations=    11 aa    -0.264979         2.27793       -0.730164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09247777     iterations=     9 aa     -2.18572       -0.605588         1.84873    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19962342     iterations=    14 aa      1.30153         1.16035        -2.74183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72833306     iterations=    14 aa      1.26850         2.25999        -1.28254    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19962342     iterations=    22 aa     -1.28123       -0.215802         1.66015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14726043     iterations=    15 aa      1.10598        0.927671         1.13309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23549523     iterations=     7 aa    -0.354067        -1.25653       -0.353454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30665293     iterations=     5 aa      2.67427         1.02702         1.29678    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72833306     iterations=    11 aa     -2.34388       -0.661400E-01    0.878251    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01847263     iterations=    15 aa      1.62435        -2.04024        0.731923    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09247777     iterations=     8 aa      1.03618       -0.958786        0.640022    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72833306     iterations=    11 aa    -0.375796         2.24722       -0.678628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72833306     iterations=    12 aa      1.52283         2.17920        -1.34591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06664512     iterations=    11 aa     0.244400        -1.46193        0.834209    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19962342     iterations=     7 aa     -2.10673        -1.75745        -1.73307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16701626     iterations=     6 aa     0.552831       -0.127490       -0.759469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61416315     iterations=    10 aa      1.05834       -0.772718        -2.30642    
guidesymopt> BEST orientation guidesym value     -21.19962342     for aa     -1.281231199       -0.2158024185         1.660152630     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7419499     RMS=    0.6150979119E-02
guidesymcheck> mean and sd:         0.4076075722        0.4254918599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.3424998873        2.3424998873       -3.4746047089
guidesymcheck> mean and sd:         0.4319983671        0.4253895831 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77072 E=    -119.553699920028     steps=  112 RMS= 0.74741E-02 Markov E=    -119.741949920595     t=     4553.6
guidesymopt> initial guidesym value for identity orientation=    -19.78462989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06534299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.06534299     iterations=    16 aa     0.842457         1.24997        -2.38764    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30044275     iterations=    14 aa     -1.28882        0.113036        -1.91020    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72574903     iterations=    18 aa      2.10948         1.90047        -1.44210    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04273232     iterations=    16 aa     0.333586        -1.31417        0.648889    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06534299     iterations=     6 aa    -0.286566         1.12548       -0.964349    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13587016     iterations=    12 aa     0.288032E-01    -1.75193        0.471127E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36428415     iterations=     9 aa    -0.963564         1.23469         2.67643    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00722565     iterations=     6 aa     -1.83202        0.259869E-01    0.231305    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06534299     iterations=    31 aa     0.161322        -2.14583       -0.875425    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92601887     iterations=     8 aa     0.141516       -0.330763E-01   -0.629854    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.72574903     iterations=    12 aa      1.08824        0.318920         1.96184    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.06534299     iterations=     9 aa      2.11937         1.26017         1.48037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45442319     iterations=    10 aa    -0.676294        -1.23564        -2.03426    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98680675     iterations=     9 aa      1.26309        0.809494        -2.24860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36428415     iterations=    11 aa      1.15064       -0.584181E-01    -1.32346    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72574903     iterations=    12 aa     -1.61756         1.49296        0.500300E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91791958     iterations=     8 aa     -2.63644       -0.365012        -1.25565    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98680675     iterations=    13 aa     0.447862E-03    -2.01857       -0.394380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72574903     iterations=     8 aa      1.07030        0.719668         2.49145    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06534299     iterations=     8 aa     -1.17449        0.155346         1.15427    
guidesymopt> BEST orientation guidesym value     -21.06534299     for aa     0.8424568590         1.249974776        -2.387640906     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5536999     RMS=    0.7474075891E-02
guidesymcheck> mean and sd:         0.3838126841        0.3877166332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        2.0304202904        2.0304202904       -3.4669618980
guidesymcheck> mean and sd:         0.4108383745        0.4066808954 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77073 E=    -119.632528319239     steps=  130 RMS= 0.76272E-02 Markov E=    -119.553699920028     t=     4553.7
guidesymopt> initial guidesym value for identity orientation=    -19.94019124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11706766    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61842123     iterations=    10 aa     0.363422       -0.833042       -0.714134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99528007     iterations=    17 aa      2.04922        -1.42538         1.04148    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61842123     iterations=     7 aa     -2.17366        -1.65254         1.28532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15397951     iterations=    14 aa      1.34388        0.602358        0.642127    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07945221     iterations=     9 aa     0.413146        0.208019        -1.86812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41168748     iterations=    15 aa    -0.178040        -2.38432        0.943409    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42461682     iterations=    14 aa     -2.22690        0.236228       -0.918180    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07945221     iterations=     9 aa     0.530468        0.603933E-01    -2.55838    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74826329     iterations=    18 aa     -1.46549        -2.09393        -1.50829    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42461682     iterations=    13 aa      1.16385       -0.476118        -1.90896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99528007     iterations=     7 aa      2.42727       -0.985817         1.20495    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74826329     iterations=    10 aa     0.790788        -1.94577       -0.494659    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74826329     iterations=    16 aa    -0.136148         1.14924        -1.20382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29925551     iterations=    13 aa     0.600416E-01     1.50557       -0.103838    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23663072     iterations=    12 aa     0.249463        0.152758        0.327276    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.71361052     iterations=     9 aa    -0.514693       -0.856490        0.508547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94281588     iterations=    15 aa      1.96471        0.746368E-01    0.137574    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24701915     iterations=    14 aa    -0.284277        -1.75502       -0.818432    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00166766     iterations=    12 aa     -1.26791         2.53263       -0.432674    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42461682     iterations=    21 aa     -2.09012         1.32551        -1.35691    
guidesymopt> BEST orientation guidesym value     -20.74826329     for aa     0.7907877339        -1.945767994       -0.4946589758     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.6325283     RMS=    0.7627186889E-02
guidesymcheck> mean and sd:         0.4632320563        0.4167477620 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.9181307389        1.9181307389       -3.3792122718
      26        2.3568858909        2.3568858909       -3.5997749428
guidesymcheck> suggest replacing atom       26 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77074 E=     -118.8005719136 steps=   81 RMS= 0.62483E-02                               t=     4553.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77075 E=     -120.1129423370 steps=   99 RMS= 0.78673E-02                               t=     4553.8
guidesymcheck> mean and sd:         0.4440697602        0.3345344461 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7175807079        4.0744665988       -2.9112512304
guidesymcheck> new minimum improves the energy from     -119.6325283     to     -120.1129423    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77076 E=    -119.951751233509     steps=  100 RMS= 0.73478E-02 Markov E=    -120.112942337023     t=     4553.8
guidesymopt> initial guidesym value for identity orientation=    -19.85935541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94862233    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24337693     iterations=    16 aa    -0.398717        -1.96276        0.748743    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94862233     iterations=    17 aa    -0.991784        0.337278        0.783613    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13109345     iterations=    10 aa     0.267153         1.51077        -1.03177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36770638     iterations=     9 aa     -1.70285       -0.207121        0.354671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14078104     iterations=    13 aa    -0.138271       -0.145207         1.86346    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03758337     iterations=    14 aa      1.88016        -2.18204        0.135215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07518856     iterations=    14 aa    -0.964171        -2.16326         1.94493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60789067     iterations=     9 aa    -0.495683         2.26643       -0.664392    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14683966     iterations=     8 aa      1.44642         1.49278       -0.848645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12932170     iterations=    11 aa     0.598593         2.51111        0.905311    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07317602     iterations=    12 aa     0.119600E-01   -0.694362         1.34034    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83793383     iterations=    10 aa      1.25612        -2.15683        0.684729    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24337693     iterations=    17 aa     -1.28588        -1.43599        0.512827E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.94862233     iterations=     8 aa     -1.69790        -2.07742        -1.49291    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93864599     iterations=     9 aa     0.954359E-01    0.781864         2.27781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15323024     iterations=    12 aa    -0.547189         1.29678        0.122077    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60789067     iterations=    14 aa     0.725719       -0.550216        0.151127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34672447     iterations=    13 aa    -0.879183E-01    0.302065         2.76478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60789067     iterations=    13 aa     0.923349       -0.211380        0.936839    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12932170     iterations=     6 aa    -0.447746         1.05566        -2.76793    
guidesymopt> BEST orientation guidesym value     -20.94862233     for aa     -1.697902225        -2.077415632        -1.492913352     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1129423     RMS=    0.7347752847E-02
guidesymcheck> mean and sd:         0.4006279791        0.2967104602 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3974051572        0.3167078197 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7060266386        2.8394116326       -2.9112512304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77077 E=    -119.897422954187     steps=   86 RMS= 0.66510E-02 Markov E=    -120.112942337023     t=     4553.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77078 E=    -119.732690303065     steps=  114 RMS= 0.77302E-02 Markov E=    -120.112942337023     t=     4554.0
guidesymopt> initial guidesym value for identity orientation=    -19.85524595    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12586533    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05121505     iterations=     8 aa    -0.773556        -2.61315        0.779085    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05121505     iterations=     8 aa    -0.250855        0.965001         3.03762    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96603913     iterations=    13 aa    -0.134177        0.762357E-01    -1.12252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05344884     iterations=     7 aa    -0.476668        -1.64802       -0.538865    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49251448     iterations=     6 aa     -1.19139         1.86417       -0.200137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49251448     iterations=    11 aa     -1.71021         1.39864        0.152354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49251448     iterations=    10 aa     0.967615         2.31840        -1.15653    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05121505     iterations=     8 aa     -1.77268         2.08883       -0.797889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20466481     iterations=    12 aa     -1.27421         2.64765       -0.102553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91083882     iterations=    10 aa      2.03995       -0.910454E-01   -0.531857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28201397     iterations=    10 aa     -1.31264        -1.83382        0.289642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94008069     iterations=    12 aa    -0.197010E-01    -1.77077        0.292080    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96603913     iterations=     6 aa    -0.131826        0.828321E-01    -1.21096    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12586533     iterations=     8 aa     0.534975        -2.20286       -0.646270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54232303     iterations=    11 aa     -1.22941        0.988121        -2.50759    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58422676     iterations=    13 aa     -2.86356        0.870055         1.54075    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91083882     iterations=     8 aa     -1.12858        0.602703        -1.51787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09939875     iterations=     8 aa    -0.487506       -0.588736        0.963795    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06750953     iterations=     9 aa      2.48588        0.316688         1.46104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20466481     iterations=    12 aa     -1.60492         2.45381       -0.628175E-01
guidesymopt> BEST orientation guidesym value     -21.12586533     for aa     0.5349754927        -2.202858575       -0.6462702170     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.7326903     RMS=    0.7730247358E-02
guidesymcheck> mean and sd:         0.4285527763        0.4381173072 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3957904010        0.3903887496 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.8692265473        3.4861843241       -3.1933389245
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77079 E=    -119.744000203220     steps=  102 RMS= 0.49027E-02 Markov E=    -119.732690303065     t=     4554.1
guidesymopt> initial guidesym value for identity orientation=    -19.96980375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95120424    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95120424     iterations=    14 aa     -1.21401         1.89155       -0.287782    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.07959869     iterations=    10 aa     0.119687         1.08300        -1.69632    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35609283     iterations=     9 aa     -2.10977       -0.814384       -0.369926    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18720802     iterations=    15 aa    -0.437873E-01     1.38582         1.44932    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45497220     iterations=     6 aa      1.88561         1.14618       -0.511118    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.07959869     iterations=     9 aa     0.574227        -2.18960       -0.618907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94901716     iterations=    10 aa      1.97759        0.179370       -0.697411E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28742539     iterations=    25 aa     -1.90286         1.31477         1.33357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06678951     iterations=    17 aa     -1.91502       -0.661636        -1.85089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21096659     iterations=     5 aa    -0.146704        -1.34478       -0.757295E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12718376     iterations=    11 aa      2.08170        0.218602        -1.54825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35609283     iterations=    13 aa    -0.971696        -2.05641        0.449954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10692767     iterations=     9 aa     0.543714       -0.159137       -0.662867    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03541666     iterations=    10 aa      1.07045        0.757807        0.394918    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52438790     iterations=    14 aa     -1.31335         2.06124         1.48867    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07959869     iterations=    11 aa     0.301029        -2.28001       -0.748849    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18720802     iterations=    12 aa     0.265503        -2.09554         1.22493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13574184     iterations=     9 aa    -0.771275        -1.62877        -1.96805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11800313     iterations=    12 aa      1.32741       -0.946265        -1.32915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73514757     iterations=    14 aa      1.06293       -0.384432        0.705382    
guidesymopt> BEST orientation guidesym value     -21.07959869     for aa     0.3010294369        -2.280008342       -0.7488487260     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.7440002     RMS=    0.4902671843E-02
guidesymcheck> mean and sd:         0.4567792246        0.4916055978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        2.0556350177        2.0556350177       -3.0127944528
guidesymcheck> mean and sd:         0.4113179111        0.3871730327 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77080 E=    -118.896800710100     steps=  143 RMS= 0.66411E-02 Markov E=    -119.744000203220     t=     4554.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77081 E=    -119.582248811673     steps=   87 RMS= 0.59040E-02 Markov E=    -119.744000203220     t=     4554.2
guidesymopt> initial guidesym value for identity orientation=    -19.96250969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52916280    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85776250     iterations=    16 aa     -1.06137         1.78254       -0.356155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97479705     iterations=    12 aa      2.97701       -0.255221        0.362728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56272596     iterations=     9 aa     0.600929E-01     1.13760         1.21669    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79731510     iterations=     8 aa     -1.89759       -0.850315E-01    -1.63003    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85776250     iterations=    17 aa     -1.94469        0.759127        0.459408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52916280     iterations=    11 aa     -1.11939        -1.97075        0.364238    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85776250     iterations=     9 aa      1.23207        0.380546         1.84768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03065069     iterations=     8 aa      2.35610         1.84803       -0.642407    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52916280     iterations=    19 aa     0.222625        0.931372         1.15212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52916280     iterations=    10 aa     0.695067        -2.44066         1.11111    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05225724     iterations=     9 aa    -0.727108        -2.30822        -1.21567    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64735945     iterations=    11 aa    -0.873020        0.151056E-01   -0.821660    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64735945     iterations=    22 aa     0.855912E-01     2.57455         1.04341    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56272596     iterations=    10 aa      1.23347        -2.13674         1.37469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37207467     iterations=    15 aa    -0.696576        0.881744E-01     1.00020    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05225724     iterations=    10 aa     -1.10845        0.350115E-01     1.32117    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85776250     iterations=    19 aa    -0.170780         2.18045       -0.897244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85776250     iterations=    22 aa      1.21405        0.161629         1.56091    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05225724     iterations=    11 aa     0.220049         1.17334        -1.78972    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85776250     iterations=    11 aa    -0.177216         2.17885       -0.893901    
guidesymopt> BEST orientation guidesym value     -21.05225724     for aa    -0.7271083902        -2.308221725        -1.215671125     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5822488     RMS=    0.5903979774E-02
guidesymcheck> mean and sd:         0.4293870879        0.4208236223 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7718535575        1.7718535575       -3.1747963574
guidesymcheck> mean and sd:         0.4308730677        0.4215506645 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0932041447        2.6016993045       -3.7420103430
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77082 E=    -119.569508655459     steps=   96 RMS= 0.75852E-02 Markov E=    -119.582248811673     t=     4554.3
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.01486191    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60005352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11100655     iterations=     7 aa      1.17983         2.45315       -0.260268    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19851232     iterations=    13 aa     -1.11329        -1.05195         2.67084    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21127059     iterations=     6 aa     -1.09998        -2.63022        0.233936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28933535     iterations=    12 aa     -1.55404       -0.443534E-01    0.347688    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19851232     iterations=    11 aa      2.13036         1.42769         1.43961    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.19851232     iterations=     8 aa     -1.16930       -0.119562         1.58004    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60078906     iterations=    11 aa     -1.71294        -1.22471       -0.250484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14706128     iterations=    21 aa      2.96848        0.342475        0.100569    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.19851232     iterations=    17 aa    -0.127002         1.11128        -1.22634    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.19851232     iterations=     8 aa     0.840437E-02     1.15072        -1.44114    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27145423     iterations=    11 aa     0.473903         2.80520         1.45456    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12668384     iterations=    12 aa      2.14965        -1.54456         1.01205    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20441368     iterations=     8 aa     -1.39332         2.65601       -0.982330    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33122127     iterations=     8 aa    -0.812801        0.202229        -1.77258    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24660288     iterations=    19 aa    -0.629824         1.58959        0.793168    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.19851232     iterations=     8 aa    -0.878935        0.569705        0.367534    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37925707     iterations=    10 aa     0.522675        -1.55696        0.418826    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.11100655     iterations=     9 aa    -0.310277         2.67748        0.807266E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64666997     iterations=    16 aa      2.23515        0.529850       -0.195745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64666997     iterations=    13 aa     0.444830E-02    -1.06097         2.13651    
guidesymopt> BEST orientation guidesym value     -21.19851232     for aa     -1.169303996       -0.1195621972         1.580044514     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.5695087     RMS=    0.7585197426E-02
guidesymcheck> mean and sd:         0.4121462459        0.4157009963 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.7186615528        1.7186615528       -3.1561815426
       7        2.0200537255        2.0200537255       -3.6919194684
guidesymcheck> suggest replacing atom        7 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77083 E=     -119.2517238445 steps=  111 RMS= 0.78465E-02                               t=     4554.4
guidesymcheck> suggest replacing atom       40 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77084 E=     -119.5680090303 steps=   55 RMS= 0.76673E-02                               t=     4554.5
guidesymcheck> mean and sd:         0.4051222381        0.3877005205 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.5934386854        3.3121002382       -3.1451356228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77085 E=    -119.714765888602     steps=  134 RMS= 0.62039E-02 Markov E=    -119.569508655459     t=     4554.5
guidesymopt> initial guidesym value for identity orientation=    -20.12997421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65068312    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81126169     iterations=     9 aa     -2.45535        -1.02773         1.06467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04661143     iterations=     8 aa     -1.16589       -0.251744        0.190256    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81141106     iterations=    11 aa     0.156840         2.24170        -1.05300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39598383     iterations=    14 aa     -1.41851        0.857125       -0.426787    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.44299404     iterations=    10 aa     -1.10844        0.843733E-01     1.35054    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.44299404     iterations=    10 aa      2.20819       -0.314115        0.783765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55477164     iterations=    11 aa     0.251083        -1.23764        0.755806    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81141106     iterations=    11 aa      1.15601         1.00989         2.53533    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44299404     iterations=    12 aa     0.265005E-01     1.11860        -1.39849    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63696138     iterations=    10 aa    -0.356764       -0.985718         1.36156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38727472     iterations=     8 aa     0.135577        0.486444E-01    0.779239E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22189583     iterations=     7 aa     0.594001        0.601503E-01    0.419393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81141106     iterations=    11 aa      1.62054         2.05988        -1.57294    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63154769     iterations=    11 aa    -0.910732        0.205565E-01   -0.930604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31739858     iterations=    12 aa     -1.59753       -0.437886        0.238521    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44299404     iterations=    13 aa     -2.30783        -1.67398        -1.58062    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22189583     iterations=     8 aa     -2.04958         1.60892       -0.415957    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47481450     iterations=    12 aa    -0.144771        0.244915        -1.38850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55477164     iterations=     8 aa      2.26301        0.286039        -1.50361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59706133     iterations=    10 aa      1.67848        0.779093        -1.85251    
guidesymopt> BEST orientation guidesym value     -21.44299404     for aa      2.208192107       -0.3141149220        0.7837645677     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.7147659     RMS=    0.6203885333E-02
guidesymcheck> mean and sd:         0.3357638708        0.3024957770 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.2994182579        1.2994182579       -3.2262811384
       7        1.5702148213        1.5702148213       -3.2653153449
guidesymcheck> suggest replacing atom        7 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77086 E=     -119.5586195812 steps=   97 RMS= 0.61887E-02                               t=     4554.6
guidesymcheck> suggest replacing atom       20 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77087 E=     -119.6799099020 steps=   71 RMS= 0.74735E-02                               t=     4554.7
guidesymcheck> mean and sd:         0.3436053355        0.3021133261 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.2539471464        1.3251649622       -3.3146791275
      40        1.4515084993        1.6892558781       -2.9695575819
guidesymcheck> suggest replacing atom       40 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77088 E=     -118.9285273087 steps=   84 RMS= 0.74780E-02                               t=     4554.7
guidesymcheck> suggest replacing atom       25 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77089 E=     -120.1848720654 steps=  141 RMS= 0.46279E-02                               t=     4554.8
guidesymcheck> new minimum improves the energy from     -119.7147659     to     -120.1848721    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77090 E=    -120.520399749637     steps=   89 RMS= 0.68074E-02 Markov E=    -120.184872065368     t=     4554.8
guidesymopt> initial guidesym value for identity orientation=    -20.29682784    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60869352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54631409     iterations=    16 aa     0.105240         1.52099       -0.403679    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63650560     iterations=    10 aa      2.02061       -0.680198E-01     2.54751    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93322978     iterations=    16 aa     -1.74519         1.66257        0.240318E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25595498     iterations=    12 aa    -0.679597         1.74406       -0.175053    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60869352     iterations=    12 aa    -0.188662        0.739044E-01   -0.949881E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65799530     iterations=    14 aa    -0.358580        0.265384        0.203738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63650560     iterations=    21 aa      2.27837        0.214076        -1.77623    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14772930     iterations=    11 aa     0.133120        -2.26322       -0.806058    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.14772930     iterations=    14 aa     -1.14600       -0.615912         2.30676    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36229136     iterations=     7 aa    -0.434087       -0.454493         1.32486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36229136     iterations=     7 aa    -0.439592        0.531300        -1.94400    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63015163     iterations=     7 aa     -1.86856        0.978602        0.295148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63078879     iterations=    12 aa    -0.607230         1.18683       -0.608748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89320616     iterations=    26 aa      1.10236        0.124958        -1.20611    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88260978     iterations=    17 aa      1.24523       -0.486449        -1.85295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57349637     iterations=    15 aa     -1.76409         2.31482         1.14473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57968722     iterations=     8 aa      3.03277       -0.441094        0.409891    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.14772930     iterations=    10 aa      1.59233        -1.44361        0.696421E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88260978     iterations=    13 aa     -1.55520        -1.28773        0.767974E-02
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14772930     iterations=     9 aa      1.83957        -1.13573        0.282064    
guidesymopt> BEST orientation guidesym value     -21.14772930     for aa      1.592325748        -1.443612840        0.6964214739E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5203997     RMS=    0.6807445055E-02
guidesymcheck> mean and sd:         0.4462712816        0.3423602126 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4451933342        0.3444820548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7518092361        3.1969908020       -3.3371090986
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77091 E=    -120.516369281291     steps=   78 RMS= 0.66408E-02 Markov E=    -120.520399749637     t=     4554.9
guidesymopt> initial guidesym value for identity orientation=    -20.28816318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04370862    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16722018     iterations=    11 aa      2.13149       -0.520666        0.639304    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80589640     iterations=    14 aa      1.18715        0.282137         1.71460    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50125662     iterations=     9 aa     -2.30319        -1.81983        0.364286E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80589640     iterations=    14 aa      2.79297         1.35909        -1.67359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31337597     iterations=    18 aa    -0.465929        -2.11948         2.29641    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64906576     iterations=     5 aa    -0.686855         2.31407        0.929415    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.04370862     iterations=    10 aa     -1.83371         1.95446        -1.61836    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92169682     iterations=    11 aa      1.96740        0.925809       -0.138017    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60638406     iterations=    12 aa     0.543483        0.336983       -0.309327    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00494283     iterations=    14 aa     -1.63495         1.78745       -0.341581E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68527568     iterations=    13 aa     0.686890        -2.65616       -0.368070    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00494283     iterations=    10 aa     0.376305       -0.620648       -0.446198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.04370862     iterations=    11 aa    -0.191303        -2.17571        0.889441    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60638406     iterations=    10 aa     0.506426        0.386778       -0.121556    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.16722018     iterations=    13 aa    -0.291069         1.01713       -0.914068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.00494283     iterations=    12 aa      2.88791         1.34330        -1.12814    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60638406     iterations=     9 aa     -2.54672         1.00099       -0.799583    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68527568     iterations=     9 aa      1.86156        -1.93514       -0.626662E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49061100     iterations=    10 aa     0.224643       -0.703488         1.46643    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04370862     iterations=    10 aa      1.80708        -1.98595         1.62149    
guidesymopt> BEST orientation guidesym value     -21.16722018     for aa      2.131489991       -0.5206655557        0.6393042750     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5163693     RMS=    0.6640792721E-02
guidesymcheck> mean and sd:         0.4638029573        0.3675359687 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4644833809        0.3469142271 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5152974099        3.0422134943       -3.2930423808
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77092 E=    -119.786540238886     steps=   72 RMS= 0.61171E-02 Markov E=    -120.516369281291     t=     4555.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77093 E=    -119.983187081405     steps=   95 RMS= 0.62090E-02 Markov E=    -120.516369281291     t=     4555.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77094 E=    -119.818294512532     steps=  146 RMS= 0.71072E-02 Markov E=    -120.516369281291     t=     4555.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77095 E=    -120.425123432344     steps=  195 RMS= 0.65631E-02 Markov E=    -120.516369281291     t=     4555.2
guidesymopt> initial guidesym value for identity orientation=    -19.96069183    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.05881750    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26785057     iterations=     9 aa     -1.70700         1.23594         1.34359    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78460250     iterations=     9 aa      1.86836         1.39841        0.275561E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67902991     iterations=     8 aa      2.12607       -0.490780        0.696548    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49880241     iterations=    11 aa     -1.38459       -0.827991         1.18040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54266677     iterations=     6 aa     -2.55736       -0.607748E-01    0.737597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49405562     iterations=    16 aa     -1.01691       -0.354076       -0.348961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54266677     iterations=     8 aa     -2.36418        0.704487        0.483286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94523383     iterations=     6 aa     0.259605       -0.128200         2.91703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49880241     iterations=    10 aa      1.36462       -0.996390       -0.646456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67902991     iterations=     8 aa    -0.997329        0.394384        0.799372    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26785057     iterations=     8 aa      1.21910         1.51041       -0.829489    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48707270     iterations=    15 aa    -0.679203        -1.98071        0.542052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33650908     iterations=    12 aa     -1.77872         1.17994        -1.68581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15451690     iterations=     8 aa     0.698986        -1.15071        0.268591    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48707270     iterations=    15 aa     -1.94494         1.83106        -1.62378    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17866379     iterations=     7 aa     0.620027         1.15467         1.10964    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48707270     iterations=    11 aa     0.490213        0.994683        0.560450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67902991     iterations=    15 aa     0.195055         1.17217        -1.64734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92194558     iterations=    10 aa    -0.564334        -1.81044       -0.617885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54266677     iterations=    12 aa     -1.94564         1.43063        0.175590    
guidesymopt> BEST orientation guidesym value     -20.78460250     for aa      1.868363702         1.398407779        0.2755613326E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4251234     RMS=    0.6563093098E-02
guidesymcheck> mean and sd:         0.5190632394        0.4344149508 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4942109026        0.4122201144 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77096 E=    -120.646454671332     steps=  110 RMS= 0.63961E-02 Markov E=    -120.425123432344     t=     4555.3
guidesymopt> initial guidesym value for identity orientation=    -19.90788483    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24929823    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19405668     iterations=    23 aa     -1.12203        -2.19441        -2.62620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96557812     iterations=    14 aa     0.481716        0.335480E-01    -2.07523    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30623300     iterations=     8 aa      2.48308        0.576219         1.45604    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.36869673     iterations=    12 aa    -0.115920        -2.16775        0.897310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94014299     iterations=     9 aa     -1.73692        -2.57241       -0.214321E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93149190     iterations=     8 aa    -0.204351        -1.29315        -2.72097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16309022     iterations=     7 aa      1.24632        -2.23597       -0.481750E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34057485     iterations=    31 aa    -0.147967         2.45644       -0.807945    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74224076     iterations=    10 aa    -0.337606         2.55866         1.03417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15579726     iterations=    16 aa    -0.191022         1.83955       -0.397765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37977712     iterations=     8 aa      1.47353       -0.947560       -0.737723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14691848     iterations=    13 aa     -1.16634         1.48942        0.831743    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89273129     iterations=    10 aa    -0.221616        -2.12634       -0.147459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93149190     iterations=     8 aa     0.830865        0.543411         1.48880    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86557587     iterations=    17 aa     0.405907       -0.172902        0.576489    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.74224076     iterations=    11 aa    -0.609974       -0.583067        0.329592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02667497     iterations=     5 aa      1.82413        -1.24839         1.64605    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24929823     iterations=     9 aa     0.303196        -1.13728         1.44081    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34057485     iterations=    13 aa     0.900940        0.127388E-01     1.29499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34057485     iterations=     7 aa    -0.215158       -0.997802        -2.05920    
guidesymopt> BEST orientation guidesym value     -20.74224076     for aa    -0.6099739089       -0.5830666608        0.3295918794     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6464547     RMS=    0.6396099669E-02
guidesymcheck> mean and sd:         0.4750629856        0.3728654213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.7037385223        1.7037385223       -3.3271487776
guidesymcheck> mean and sd:         0.5168243954        0.4003287441 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77097 E=    -120.165655214234     steps=  172 RMS= 0.74322E-02 Markov E=    -120.646454671332     t=     4555.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77098 E=    -120.674214467020     steps=   59 RMS= 0.79475E-02 Markov E=    -120.646454671332     t=     4555.5
guidesymopt> initial guidesym value for identity orientation=    -19.98320848    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33781436    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32246791     iterations=     9 aa     0.910563         1.85606        0.150310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29441462     iterations=    10 aa      1.24218         1.01873         1.37240    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76631321     iterations=    14 aa     0.494157        -1.07512         2.60158    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73569450     iterations=    17 aa     -2.84599        -1.13639        -1.60746    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01405353     iterations=     8 aa      1.58533         2.75420        0.190527E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34468786     iterations=    13 aa     -1.13050         1.58831         2.46440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38646835     iterations=    21 aa     0.333664         1.07112        0.725832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21936016     iterations=     9 aa     -1.56972         2.48870        -1.41033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27451678     iterations=    14 aa     -1.60499        -1.79767        -1.28077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99463425     iterations=    12 aa     0.446755E-01    0.405830        0.714454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05578254     iterations=    10 aa    -0.894418       -0.515905        0.948526    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33781436     iterations=     9 aa     0.472262       -0.514317        0.860349E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76631321     iterations=    13 aa    -0.550278         2.56207         1.09572    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76631321     iterations=     9 aa      1.74664        -2.19204        -1.25469    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73569450     iterations=    11 aa     0.752187         1.10707        -2.32963    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73569450     iterations=    12 aa     0.235141         1.13384        -1.65673    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76631321     iterations=    11 aa    -0.759398       -0.374657       -0.240677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18867987     iterations=    16 aa    -0.800046        -1.26280        -1.56967    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37773217     iterations=     7 aa    -0.826789         1.43596        -2.66634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32850268     iterations=    10 aa    -0.254076        -2.12090        -1.19725    
guidesymopt> BEST orientation guidesym value     -20.76631321     for aa      1.746635911        -2.192042700        -1.254685876     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6742145     RMS=    0.7947486459E-02
guidesymcheck> mean and sd:         0.5116420858        0.3904052039 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4830394117        0.3863018492 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.8754333507        3.2704900412       -3.4513406628
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77099 E=    -120.560975571365     steps=   65 RMS= 0.62558E-02 Markov E=    -120.674214467020     t=     4555.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77100 E=    -119.213891805972     steps=  133 RMS= 0.56664E-02 Markov E=    -120.674214467020     t=     4555.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77101 E=    -119.564252941673     steps=  146 RMS= 0.52852E-02 Markov E=    -120.674214467020     t=     4555.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77102 E=    -120.701450965491     steps=   60 RMS= 0.63317E-02 Markov E=    -120.674214467020     t=     4555.7
guidesymopt> initial guidesym value for identity orientation=    -19.91703799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.95220344    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57868023     iterations=    14 aa     0.120195E-01    -1.08474        -1.46378    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90383549     iterations=    10 aa     -1.18510         2.04432        0.580124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40439698     iterations=    16 aa     -1.36664        0.620630       -0.557621    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.59433058     iterations=    20 aa     -2.58662        0.152215        0.713045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07041500     iterations=     8 aa      1.67914        -1.33491       -0.972298    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72535400     iterations=    13 aa     -2.13552         1.17018        -1.49191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59433058     iterations=    27 aa     -1.69769         1.75845        0.980023E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57868023     iterations=     9 aa     0.922824       -0.384713        0.663949    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72535400     iterations=    15 aa     -2.02487       -0.490761       -0.706650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95727867     iterations=     7 aa     -2.51924        -1.81082        0.352927    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40439698     iterations=     9 aa      1.02195         1.67387         1.59310    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23308474     iterations=    15 aa      1.64259       -0.393387         2.16014    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30307599     iterations=    14 aa      2.33881       -0.402181        -1.32362    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05779664     iterations=    13 aa     0.182384        0.388199       -0.155358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95727867     iterations=    11 aa     0.121612       -0.193013       -0.288973    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.81429102     iterations=    10 aa     0.264394         1.13637        -1.72734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59433058     iterations=    15 aa    -0.640794         2.38910       -0.347911    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72535400     iterations=    13 aa     -1.48844        -1.35128       -0.812405E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72535400     iterations=    18 aa    -0.144888        -2.12070        0.872077    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59433058     iterations=    11 aa    -0.501487       -0.757701        -2.35684    
guidesymopt> BEST orientation guidesym value     -20.81429102     for aa     0.2643942422         1.136369585        -1.727343038     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7014510     RMS=    0.6331741114E-02
guidesymcheck> mean and sd:         0.4663425045        0.3636797245 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4841520480        0.4172543638 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      64        1.7838810672        2.4672176525       -3.5036657650
      35        1.9769912805        2.5166121735       -3.5660210381
guidesymcheck> suggest replacing atom       35 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77103 E=     -119.7859727332 steps=  103 RMS= 0.55786E-02                               t=     4555.8
guidesymcheck> suggest replacing atom       64 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77104 E=     -119.9925099339 steps=   46 RMS= 0.77285E-02                               t=     4555.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77105 E=    -120.077145225579     steps=  109 RMS= 0.48733E-02 Markov E=    -120.701450965491     t=     4555.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77106 E=    -120.441483806852     steps=  111 RMS= 0.64663E-02 Markov E=    -120.701450965491     t=     4556.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77107 E=    -118.983420661382     steps=  135 RMS= 0.75392E-02 Markov E=    -120.701450965491     t=     4556.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77108 E=    -119.740900550744     steps=   86 RMS= 0.71924E-02 Markov E=    -120.701450965491     t=     4556.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77109 E=    -119.332793926224     steps=  105 RMS= 0.72028E-02 Markov E=    -120.701450965491     t=     4556.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77110 E=    -118.849452618784     steps=  113 RMS= 0.67913E-02 Markov E=    -120.701450965491     t=     4556.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77111 E=    -120.201252927068     steps=  103 RMS= 0.68347E-02 Markov E=    -120.701450965491     t=     4556.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77112 E=    -120.415339478355     steps=   79 RMS= 0.76040E-02 Markov E=    -120.701450965491     t=     4556.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77113 E=    -120.179430017075     steps=  106 RMS= 0.72803E-02 Markov E=    -120.701450965491     t=     4556.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77114 E=    -120.589616590700     steps=   83 RMS= 0.79748E-02 Markov E=    -120.701450965491     t=     4556.4
guidesymopt> initial guidesym value for identity orientation=    -20.02532396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80680583    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91875677     iterations=    26 aa      1.35148         2.36044       -0.907198    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52393303     iterations=    13 aa     -1.48199       -0.449602        0.688344    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93480659     iterations=    18 aa     0.175935E-01     1.09513        -1.38526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41900533     iterations=    13 aa     0.654727        -2.71070        0.990353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52393303     iterations=    15 aa     -1.47118        0.344079       -0.149628    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50150851     iterations=     8 aa     -1.65347       -0.772906        -1.02398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80680583     iterations=    30 aa     0.631774         2.34999        0.681748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41900533     iterations=     7 aa     -2.22320       -0.999240       -0.727987E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93480659     iterations=    13 aa     0.340388        -2.19671       -0.677654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11080787     iterations=     8 aa     0.740825E-01    0.111634       -0.208777    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50150851     iterations=     9 aa     -1.17828        -1.27156       -0.467886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80680583     iterations=    11 aa      2.36924        0.232265       -0.498848    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80680583     iterations=    10 aa     0.208809        -1.00376         2.18486    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92781359     iterations=    15 aa     0.163379        -2.16976         1.03978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91875677     iterations=     9 aa     0.767188       -0.105237         1.51919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35898241     iterations=     9 aa     -1.65344         1.25770         1.37137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80680583     iterations=    15 aa     0.561964         2.37764        0.708731    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52065080     iterations=    12 aa     0.163787        -2.10233         1.34678    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93480659     iterations=    15 aa      2.27371       -0.137969        0.860420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92781359     iterations=    12 aa     0.834933        0.771859       -0.964267E-01
guidesymopt> BEST orientation guidesym value     -20.93480659     for aa     0.3403881328        -2.196711218       -0.6776541247     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5896166     RMS=    0.7974789052E-02
guidesymcheck> mean and sd:         0.4857765718        0.3988226421 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4705955019        0.3772960301 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6397848141        2.5848256078       -3.4916884682
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77115 E=    -120.454094472289     steps=   94 RMS= 0.62957E-02 Markov E=    -120.589616590700     t=     4556.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77116 E=    -120.326851219485     steps=   62 RMS= 0.79551E-02 Markov E=    -120.589616590700     t=     4556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77117 E=    -119.236244886312     steps=  107 RMS= 0.63381E-02 Markov E=    -120.589616590700     t=     4556.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77118 E=    -120.992563038634     steps=  187 RMS= 0.46459E-02 Markov E=    -120.589616590700     t=     4556.7
guidesymopt> initial guidesym value for identity orientation=    -20.56106001    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57330816    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85464062     iterations=    11 aa     -2.23656        0.356155        0.637989    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00620907     iterations=    13 aa    -0.618885        0.828162       -0.175072    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00620907     iterations=    17 aa     0.131378         1.14968        -1.53428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28936857     iterations=     5 aa     -1.64734         1.56510         1.71972    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00620907     iterations=    12 aa    -0.899131        0.535363        0.537382    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81996273     iterations=    10 aa      2.58961        0.261964E-01   -0.569611    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88738583     iterations=    12 aa     0.703686        0.154358       -0.591526    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.16378525     iterations=    23 aa     0.347798         1.03405        0.903300    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53855876     iterations=     8 aa     -1.24029         2.54930       -0.137552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71574918     iterations=    10 aa     0.415177         1.85757       -0.706921    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29342322     iterations=    11 aa      1.53521       -0.478495        0.893336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55641237     iterations=     8 aa     0.398738        -1.68481        -1.77592    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17590698     iterations=     9 aa     -2.22467        0.967414        -1.43315    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.17590698     iterations=    12 aa      2.66636        -1.25988         1.75882    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67716524     iterations=    12 aa     -1.12473        0.347175        0.278607    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81996273     iterations=    12 aa      2.48982        0.516243       -0.423065    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00620907     iterations=    11 aa     0.686221        -2.03583       -0.489250    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71574918     iterations=    24 aa     0.184233         1.86867       -0.541374    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85464062     iterations=     9 aa      1.04895        0.495490E-01     1.43493    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00620907     iterations=    13 aa      2.29455        0.888040         1.30245    
guidesymopt> BEST orientation guidesym value     -21.17590698     for aa     -2.224668830        0.9674141590        -1.433150359     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9925630     RMS=    0.4645884687E-02
guidesymcheck> mean and sd:         0.4443244223        0.3502189680 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.7743186882        1.7743186882       -3.3523643036
guidesymcheck> mean and sd:         0.4850021990        0.4291940419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.5435005586        3.8834233317       -3.5215284868
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77119 E=    -120.416357373713     steps=   81 RMS= 0.61345E-02 Markov E=    -120.992563038634     t=     4556.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77120 E=    -120.767165725799     steps=   74 RMS= 0.55025E-02 Markov E=    -120.992563038634     t=     4556.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77121 E=    -120.985602291318     steps=   88 RMS= 0.67330E-02 Markov E=    -120.992563038634     t=     4556.9
guidesymopt> initial guidesym value for identity orientation=    -20.53311903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53934674    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99541466     iterations=     9 aa    -0.232978         1.04695       -0.941499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.83309481     iterations=    11 aa    -0.701493        0.615555        -2.74118    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83309481     iterations=    15 aa      1.88318        -2.33891        -1.01282    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.17319269     iterations=    16 aa     -1.78433        -1.00297       -0.424286    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65064259     iterations=    15 aa     -2.62438        -1.39876         1.00157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.99541466     iterations=    10 aa     0.225495        -2.19521       -0.740123    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82904439     iterations=     8 aa     0.838391       -0.492273        0.379973    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81732204     iterations=    14 aa     0.387055       -0.727388       -0.784877    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.99541466     iterations=    15 aa      2.17245         1.45871         1.46261    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.17319269     iterations=    11 aa      1.12027        0.349003       -0.972022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57467952     iterations=    11 aa     0.329027         2.04700        0.587553    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.83309481     iterations=    12 aa    -0.589952       -0.292298       -0.502767    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.17319269     iterations=    12 aa    -0.569051        -1.98638        0.555943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83309481     iterations=    10 aa      2.46994        -1.25601       -0.868879    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.17319269     iterations=    11 aa      2.38169        -1.50012         1.74387    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82904439     iterations=    23 aa     -2.32597       -0.649582         1.07197    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.17319269     iterations=    19 aa      1.29279       -0.184767        -1.74049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46150752     iterations=    11 aa    -0.970713       -0.257786        0.944001    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99541466     iterations=    19 aa      2.31537        0.328916         1.09292    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.17319269     iterations=    19 aa    -0.648119        -1.95339        0.505023    
guidesymopt> BEST orientation guidesym value     -21.17319269     for aa      1.292792322       -0.1847673210        -1.740488151     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9856023     RMS=    0.6733008671E-02
guidesymcheck> mean and sd:         0.4838352630        0.4278041372 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.6342990713        2.6342990713       -3.5101303523
guidesymcheck> mean and sd:         0.4573940007        0.3680275434 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7943467875        2.4434694286       -3.3638250761
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77122 E=    -120.987018532324     steps=   56 RMS= 0.47694E-02 Markov E=    -120.985602291318     t=     4557.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77123 E=    -120.995581110784     steps=   69 RMS= 0.75233E-02 Markov E=    -120.987018532324     t=     4557.0
guidesymopt> initial guidesym value for identity orientation=    -20.49873879    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50137839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79176071     iterations=    10 aa      2.58121        0.689893E-01   -0.557628    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96793862     iterations=    10 aa      2.31519        0.314318         1.08154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46545500     iterations=    12 aa      1.25473         1.21662         1.26058    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48434888     iterations=     9 aa    -0.539573E-01   -0.172204        0.420230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41732721     iterations=    15 aa     0.261408       -0.312676        -1.27662    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.15546368     iterations=    13 aa      1.01467        0.537058       -0.636691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27273589     iterations=     9 aa     0.587408        0.110709        -2.78356    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79472670     iterations=     8 aa      1.49841        -2.18596         1.09648    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96793862     iterations=    10 aa     -1.20504       -0.508375         2.18717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79176071     iterations=    12 aa     -2.86647         1.47382         1.01512    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64402145     iterations=    10 aa      1.80345         1.30594        -1.59037    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82255574     iterations=    10 aa      1.08839        0.216921         1.68805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96793862     iterations=     9 aa     0.678532        -2.04673       -0.496628    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.96793862     iterations=    12 aa      2.22427         1.27717         1.41002    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15546368     iterations=    14 aa     -2.00837       -0.578488       -0.704958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79176071     iterations=    22 aa    -0.386507       -0.533716        0.436508    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15546368     iterations=    17 aa    -0.968305        -1.78161        0.289981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82255574     iterations=    12 aa     -2.16115        0.539042        0.545968    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.15546368     iterations=    22 aa     0.446857         1.05330        0.579299    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52043399     iterations=    11 aa     0.621077         1.95090        0.410813    
guidesymopt> BEST orientation guidesym value     -21.15546368     for aa      1.014671049        0.5370584467       -0.6366906180     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9955811     RMS=    0.7523301076E-02
guidesymcheck> mean and sd:         0.4848978507        0.4245713845 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.6301638734        2.6301638734       -3.5366824770
guidesymcheck> mean and sd:         0.4598053886        0.3658813943 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.5727003912        4.2028642646       -3.5366824770
      58        1.7190546702        2.4190050629       -3.3621390935
guidesymcheck> suggest replacing atom       58 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77124 E=     -120.3583106784 steps=   81 RMS= 0.75829E-02                               t=     4557.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77125 E=     -120.9954043933 steps=   47 RMS= 0.52390E-02                               t=     4557.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77126 E=    -119.982545973278     steps=   65 RMS= 0.71340E-02 Markov E=    -120.995581110784     t=     4557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77127 E=    -119.491322378126     steps=   99 RMS= 0.66026E-02 Markov E=    -120.995581110784     t=     4557.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77128 E=    -120.602396728807     steps=   51 RMS= 0.74459E-02 Markov E=    -120.995581110784     t=     4557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77129 E=    -120.343507344172     steps=   85 RMS= 0.52688E-02 Markov E=    -120.995581110784     t=     4557.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77130 E=    -120.398715988982     steps=  125 RMS= 0.59553E-02 Markov E=    -120.995581110784     t=     4557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77131 E=    -120.994027875995     steps=   96 RMS= 0.69837E-02 Markov E=    -120.995581110784     t=     4557.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77132 E=    -120.991706282899     steps=   78 RMS= 0.76600E-02 Markov E=    -120.994027875995     t=     4557.5
guidesymopt> initial guidesym value for identity orientation=    -20.58037548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58885580    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71514184     iterations=    11 aa    -0.906393         1.61855        0.305337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66134639     iterations=     8 aa     -2.28059         1.17809        0.498738    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58885580     iterations=     9 aa     -2.17047        -2.24062        0.605529E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66134639     iterations=     8 aa    -0.660133       -0.579603        -2.53495    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16758853     iterations=    23 aa     -1.32764        -1.62623        0.173302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86325320     iterations=    14 aa     -2.27652        -1.08840         1.21686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66202270     iterations=    13 aa    -0.718813       -0.445985       -0.239115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64962539     iterations=    11 aa     -1.33738       -0.875895        -1.78374    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50492392     iterations=    10 aa     -1.23046       -0.754799        0.983609    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86325320     iterations=    11 aa    -0.109157        -1.09063        -1.68451    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46988154     iterations=     6 aa     0.251424        -1.49236         2.08699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82516811     iterations=    23 aa    -0.520904       -0.376502       -0.174401    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66134639     iterations=    20 aa     0.420899         2.53891       -0.518839    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82516811     iterations=    17 aa    -0.684526       -0.521739E-01    -1.23347    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01420898     iterations=    23 aa     -1.21159       -0.461890         2.13396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85813646     iterations=    23 aa      2.83195         1.53603        -1.25721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86325320     iterations=     8 aa     0.836030       -0.480911        0.417275    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57917204     iterations=     8 aa      2.14343        0.626267         2.40611    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.01420898     iterations=     8 aa     -1.10043        0.153048         1.25848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71420530     iterations=     9 aa     0.926975        0.686418        -2.56154    
guidesymopt> BEST orientation guidesym value     -21.16758853     for aa     -1.327637479        -1.626229324        0.1733019544     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9917063     RMS=    0.7660015408E-02
guidesymcheck> mean and sd:         0.4448477613        0.3132429698 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4776942068        0.4522103822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        3.2467379872        4.5444330973       -3.5176439419
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77133 E=    -119.537989964713     steps=  222 RMS= 0.63995E-02 Markov E=    -120.991706282899     t=     4557.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77134 E=    -118.830267760005     steps=   63 RMS= 0.77718E-02 Markov E=    -120.991706282899     t=     4557.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77135 E=    -119.931088478230     steps=  135 RMS= 0.63055E-02 Markov E=    -120.991706282899     t=     4557.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77136 E=    -119.655120289879     steps=   85 RMS= 0.78635E-02 Markov E=    -120.991706282899     t=     4557.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77137 E=    -119.870116772541     steps=  102 RMS= 0.75542E-02 Markov E=    -120.991706282899     t=     4557.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77138 E=    -121.078258437960     steps=   54 RMS= 0.71043E-02 Markov E=    -120.991706282899     t=     4557.9
guidesymopt> initial guidesym value for identity orientation=    -20.59941594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13023717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13023717     iterations=    21 aa    -0.211107         1.21368         1.80099    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56510426     iterations=     6 aa      1.22091         1.00959         1.50971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32985985     iterations=    16 aa     0.568047       -0.766831         1.24776    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13023717     iterations=     8 aa     -1.56027        -1.39430       -0.657577E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53882418     iterations=    11 aa     -1.78546       -0.172298        -2.16435    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81090661     iterations=    11 aa      1.56383         1.97131        0.159330    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68733717     iterations=    13 aa     -1.26891       -0.460321         1.40199    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61233555     iterations=     8 aa     -1.67182       -0.572806       -0.315069E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61609687     iterations=     9 aa     -2.50339         1.24279       -0.714146E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13023717     iterations=    12 aa     0.977662        0.425560       -0.586948    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49392990     iterations=    10 aa      2.07170        -1.17960       -0.824613    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.13023717     iterations=    18 aa     0.698909        -2.29871         1.25807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64793363     iterations=    10 aa    -0.401028       -0.671365        -2.08290    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82130437     iterations=    18 aa     0.626978         2.13029        0.548520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68279498     iterations=    10 aa     0.543183        0.795233        -1.95516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32985985     iterations=     8 aa    -0.604672E-01   -0.886175       -0.642169E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72454932     iterations=    23 aa    -0.150670        0.144034        -1.41011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64504593     iterations=     8 aa    -0.990879       -0.125081        0.685372    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56510426     iterations=     7 aa     -1.31136        -1.57414         1.54452    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13023717     iterations=    13 aa     -2.22420        0.341325E-01   -0.877415    
guidesymopt> BEST orientation guidesym value     -21.13023717     for aa     0.6989090793        -2.298709304         1.258067102     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0782584     RMS=    0.7104339527E-02
guidesymcheck> mean and sd:         0.4591676167        0.3479563541 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7023575361        1.7023575361       -3.5654111093
guidesymcheck> mean and sd:         0.4739727490        0.3746105605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9255256226        2.4329578812       -3.3138620966
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77139 E=    -119.914514691047     steps=   66 RMS= 0.75931E-02 Markov E=    -121.078258437960     t=     4558.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77140 E=    -119.732738489388     steps=  115 RMS= 0.38376E-02 Markov E=    -121.078258437960     t=     4558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77141 E=    -121.078349113224     steps=   55 RMS= 0.72344E-02 Markov E=    -121.078258437960     t=     4558.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77142 E=    -120.506039612042     steps=   74 RMS= 0.78721E-02 Markov E=    -121.078349113224     t=     4558.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77143 E=    -120.027971109088     steps=   98 RMS= 0.73395E-02 Markov E=    -121.078349113224     t=     4558.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77144 E=    -121.078887747435     steps=   56 RMS= 0.32128E-02 Markov E=    -121.078349113224     t=     4558.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77145 E=    -119.383865301869     steps=  101 RMS= 0.59137E-02 Markov E=    -121.078887747435     t=     4558.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77146 E=    -120.178766937553     steps=  125 RMS= 0.50390E-02 Markov E=    -121.078887747435     t=     4558.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77147 E=    -121.019830276679     steps=   63 RMS= 0.74246E-02 Markov E=    -121.078887747435     t=     4558.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77148 E=    -119.736757838689     steps=   53 RMS= 0.68729E-02 Markov E=    -121.078887747435     t=     4558.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77149 E=    -120.143907922269     steps=   79 RMS= 0.63351E-02 Markov E=    -121.078887747435     t=     4558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77150 E=    -119.500361316461     steps=  105 RMS= 0.72742E-02 Markov E=    -121.078887747435     t=     4558.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77151 E=    -120.251305442473     steps=   92 RMS= 0.66125E-02 Markov E=    -121.078887747435     t=     4558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77152 E=    -119.524652058066     steps=  102 RMS= 0.77394E-02 Markov E=    -121.078887747435     t=     4558.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77153 E=    -121.148446344564     steps=   65 RMS= 0.69583E-02 Markov E=    -121.078887747435     t=     4558.7
guidesymopt> initial guidesym value for identity orientation=    -20.63902101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32197392    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63383714     iterations=     8 aa    -0.286331         1.28145         2.76637    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41419581     iterations=    10 aa      1.54971        -2.23377       -0.451450    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91634902     iterations=    14 aa     -2.81857         1.17974         1.48573    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.04979069     iterations=     5 aa    -0.287619        -1.15535        -1.91960    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.03176707     iterations=    14 aa      2.30823        0.837785         1.32147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73640958     iterations=     9 aa     0.385530       -0.257334         1.28586    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41192976     iterations=     8 aa     -1.82739       -0.738299         1.58917    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.32197392     iterations=    13 aa     0.848345        0.565207       -0.302853    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60716526     iterations=     7 aa    -0.153490        -1.90749        -2.34484    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.32197392     iterations=    11 aa     -1.85827         2.03778        -1.53351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89037202     iterations=    15 aa      1.89709        0.686728         2.60120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91634902     iterations=     7 aa      2.43085       -0.554617        -1.13337    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68658247     iterations=    14 aa    -0.856061       -0.383600        0.154220E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59915213     iterations=    12 aa     -1.58092       -0.648946        0.408798    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80885786     iterations=     8 aa     0.712572        -1.46539        0.768244    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59290533     iterations=     9 aa    -0.149998        -2.38978         1.67890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.03176707     iterations=    13 aa    -0.826428        0.647716        0.358983    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89037202     iterations=    13 aa    -0.441371         1.77245       -0.116250E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03176707     iterations=    17 aa      2.19396         1.42172         1.48996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93126285     iterations=     8 aa     -2.11875        0.123632       -0.637758    
guidesymopt> BEST orientation guidesym value     -21.32197392     for aa     -1.858267570         2.037775771        -1.533508017     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1484463     RMS=    0.6958338084E-02
guidesymcheck> mean and sd:         0.4548199480        0.3832680784 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        1.6250323193        1.6250323193       -3.6689632681
      41        1.6491021006        1.6491021006       -3.5458965258
guidesymcheck> suggest replacing atom       41 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77154 E=     -119.6880576393 steps=   59 RMS= 0.68105E-02                               t=     4558.8
guidesymcheck> suggest replacing atom       59 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77155 E=     -119.8591651162 steps=   58 RMS= 0.60748E-02                               t=     4558.8
guidesymcheck> mean and sd:         0.4718224283        0.4199214786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0330580093        3.0701426044       -3.3737752140
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77156 E=    -118.403958343890     steps=  134 RMS= 0.64984E-02 Markov E=    -121.148446344564     t=     4558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77157 E=    -119.543255974628     steps=  126 RMS= 0.79099E-02 Markov E=    -121.148446344564     t=     4558.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77158 E=    -121.149259831172     steps=   78 RMS= 0.53633E-02 Markov E=    -121.148446344564     t=     4559.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77159 E=    -120.254471734251     steps=  161 RMS= 0.50089E-02 Markov E=    -121.149259831172     t=     4559.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77160 E=    -120.983210958718     steps=   92 RMS= 0.75098E-02 Markov E=    -121.149259831172     t=     4559.1
guidesymopt> initial guidesym value for identity orientation=    -20.60969671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65653198    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37605492     iterations=     8 aa     -1.67069        0.567056        -2.19819    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.23943512     iterations=    15 aa      1.01645        0.326687       -0.818093    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72966544     iterations=     8 aa     -1.89278        0.638544         1.93402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.89524292     iterations=    14 aa     0.155201       -0.850475        -1.44496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79973067     iterations=    17 aa    -0.156607       -0.988939        0.964416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.68677429     iterations=    10 aa     0.451793         1.51404        -2.24066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64255743     iterations=     9 aa     -2.92592        0.300191        0.638467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89524292     iterations=    17 aa     0.377698       -0.720617       -0.876997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64255743     iterations=    10 aa    -0.909049E-01   -0.449885       -0.783942    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92598223     iterations=    32 aa     -1.84032        -1.90098        -1.47810    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65065743     iterations=     9 aa    -0.465216        -1.30128       -0.422861    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79973067     iterations=    21 aa      2.02048        0.941957       -0.507263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79973067     iterations=    30 aa    -0.120142        -1.00058         1.03299    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49971705     iterations=     8 aa     -1.28159        -2.48710       -0.818086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37605492     iterations=     8 aa     -1.39755       -0.392053        -1.27836    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92598223     iterations=    20 aa    -0.143818        -2.24480       -0.864214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45465121     iterations=    11 aa     -1.71662       -0.817348        0.900079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64701923     iterations=     6 aa    -0.999285        0.207311E-01    0.407082    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.23943512     iterations=     7 aa     0.617845E-01    -2.27081        0.958854    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42710332     iterations=    10 aa     -2.09064        -1.40498        -1.20068    
guidesymopt> BEST orientation guidesym value     -21.23943512     for aa     0.6178450675E-01    -2.270811031        0.9588540535     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9832110     RMS=    0.7509811436E-02
guidesymcheck> mean and sd:         0.4581728626        0.3594615313 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5831455317        1.5831455317       -3.2261775751
guidesymcheck> mean and sd:         0.4625732355        0.3949908911 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.1109361607        2.9749738583       -3.6223901544
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77161 E=    -119.759183065244     steps=   80 RMS= 0.71702E-02 Markov E=    -120.983210958718     t=     4559.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77162 E=    -119.862592842578     steps=   83 RMS= 0.63463E-02 Markov E=    -120.983210958718     t=     4559.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77163 E=    -120.984539148340     steps=   72 RMS= 0.60824E-02 Markov E=    -120.983210958718     t=     4559.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77164 E=    -119.092269284234     steps=  104 RMS= 0.49091E-02 Markov E=    -120.984539148340     t=     4559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77165 E=    -119.208097678519     steps=   87 RMS= 0.53861E-02 Markov E=    -120.984539148340     t=     4559.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77166 E=    -120.715988436525     steps=   53 RMS= 0.64126E-02 Markov E=    -120.984539148340     t=     4559.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77167 E=    -120.603950484555     steps=   71 RMS= 0.68925E-02 Markov E=    -120.984539148340     t=     4559.5
guidesymopt> initial guidesym value for identity orientation=    -20.43644084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.16028663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.16028663     iterations=     9 aa     0.444717        0.963657        0.687696    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.16028663     iterations=     9 aa     -1.28774        -1.67032        0.185674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73485665     iterations=    15 aa     0.654196E-01   -0.743540         1.74085    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44376003     iterations=    14 aa    -0.228196        -1.21967        -2.58211    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.16028663     iterations=     9 aa     -1.27832        -1.67806        0.192583    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73485665     iterations=    25 aa    -0.145152       -0.676318         1.16936    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44984353     iterations=     9 aa     0.528821         1.49396       -0.398447    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32634801     iterations=    12 aa     0.542660        0.729463       -0.957888    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44984353     iterations=     9 aa    -0.240417         1.56476        0.373982    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.16028663     iterations=    16 aa    -0.578673        -2.09297        0.639606    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78176432     iterations=     8 aa     -2.34034        0.539552        0.402696    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46709537     iterations=    17 aa      1.11153         2.89987       -0.920942E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79264975     iterations=    11 aa     -2.07518       -0.254131       -0.443930    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94465630     iterations=     8 aa     -1.84997         1.11723        0.243964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44984353     iterations=    14 aa      1.79769       -0.767738         1.85713    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16028663     iterations=    12 aa     0.953345        0.450274       -0.577172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59951443     iterations=    22 aa     0.645091         1.71878       -0.782131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59951443     iterations=    13 aa      1.16300       -0.916889         1.18504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53949203     iterations=    10 aa     0.864029        -1.72841       -0.635410    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46709537     iterations=     9 aa     0.554809E-01   -0.416681E-01    0.501033    
guidesymopt> BEST orientation guidesym value     -21.16028663     for aa     0.9533448390        0.4502742590       -0.5771722181     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6039505     RMS=    0.6892468881E-02
guidesymcheck> mean and sd:         0.4621110333        0.3647418977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6670601933        1.6670601933       -3.4688101134
guidesymcheck> mean and sd:         0.4412481870        0.3432180972 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6847069705        2.8634244346       -3.6258499402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77168 E=    -120.599566333596     steps=   61 RMS= 0.68198E-02 Markov E=    -120.603950484555     t=     4559.6
guidesymopt> initial guidesym value for identity orientation=    -20.28430829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13226999    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13226999     iterations=    10 aa    -0.155139         1.16859         1.69230    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13226999     iterations=    10 aa     0.471318        0.931040        0.617996    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26684299     iterations=     7 aa     -1.65864        0.455116        0.685754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64133851     iterations=    11 aa     0.126500E-01   -0.877515        -1.58290    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13226999     iterations=    12 aa     -1.18568        -1.76624        0.257865    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.74373973     iterations=    17 aa      1.37766        -1.67664       -0.509977E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64133851     iterations=     7 aa    -0.269209       -0.930867        -2.12960    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94250678     iterations=     7 aa      1.12458        0.182911         1.66906    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50044630     iterations=     8 aa     -1.26640       -0.640068         1.02824    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21015014     iterations=    14 aa     -1.86426       -0.400759        0.289024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61138057     iterations=    16 aa    -0.511431       -0.850499        0.457647    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24639717     iterations=    14 aa    -0.206688        -1.74412        -1.03253    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64133851     iterations=    12 aa     0.516837       -0.590452       -0.254910    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44897244     iterations=     6 aa     -1.79384         2.07800        0.353969    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44897244     iterations=     7 aa    -0.126323       -0.446568       -0.772422    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21641124     iterations=     8 aa     0.991675         1.46763       -0.106834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.66506612     iterations=    15 aa      2.45787        0.648866       -0.423325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39075531     iterations=    11 aa    -0.527317        -1.51963       -0.570288    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18652231     iterations=     8 aa     0.411993        0.126474        -2.63792    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.13226999     iterations=     9 aa      1.15599       -0.175155        -1.64414    
guidesymopt> BEST orientation guidesym value     -21.13226999     for aa      1.155991669       -0.1751553508        -1.644136723     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5995663     RMS=    0.6819759970E-02
guidesymcheck> mean and sd:         0.4679018789        0.3674495461 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4618414431        0.3701144695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.7197806381        2.9492769471       -3.6545102646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77169 E=    -120.099524638090     steps=  117 RMS= 0.57928E-02 Markov E=    -120.599566333596     t=     4559.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77170 E=    -120.860540239235     steps=   94 RMS= 0.57313E-02 Markov E=    -120.599566333596     t=     4559.7
guidesymopt> initial guidesym value for identity orientation=    -20.34718311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45891583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33738050     iterations=     7 aa     0.552991       -0.191093       -0.776135    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67469160     iterations=    17 aa     -2.25685       -0.541649        0.576189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79759722     iterations=    12 aa    -0.137966        -1.57162       -0.271940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94034449     iterations=    22 aa     -1.11013       -0.653929         2.50799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.14144897     iterations=    10 aa     0.686597       -0.758099       -0.138141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.94034449     iterations=    14 aa      2.38859        0.924856         1.21882    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.45891583     iterations=    12 aa    -0.735830        -2.01915        0.564776    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45891583     iterations=    17 aa     0.965272        0.440370       -0.578342    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79759722     iterations=    17 aa    -0.314264        -1.55734       -0.446297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94034449     iterations=    13 aa     0.696502        -2.13022       -0.437857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.94034449     iterations=     6 aa      1.79278        -1.30499        0.254003    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.45891583     iterations=    10 aa     0.769589        0.706089       -0.854930E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94034449     iterations=    20 aa      2.41056        0.298786         1.02028    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.45891583     iterations=     7 aa     0.160358         1.11105         1.22704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33416816     iterations=    11 aa      1.49853         1.14488         2.02711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34173199     iterations=    12 aa      1.05002        -1.61901        -1.60456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78757251     iterations=    17 aa     -1.22516       -0.713782         1.15989    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89298099     iterations=    10 aa     0.337619        -1.09567         2.21272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31684945     iterations=     8 aa    -0.832645       -0.603514        -1.98836    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89298099     iterations=    13 aa     0.650498E-01    -1.04891         1.79103    
guidesymopt> BEST orientation guidesym value     -21.45891583     for aa     0.9652720738        0.4403699458       -0.5783418526     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8605402     RMS=    0.5731343674E-02
guidesymcheck> mean and sd:         0.4163483829        0.3599795806 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4043723867        0.3469239519 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6924643849        3.0024774719       -3.3752365713
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77171 E=    -119.319069288947     steps=   79 RMS= 0.70587E-02 Markov E=    -120.860540239235     t=     4559.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77172 E=    -120.859943812733     steps=   66 RMS= 0.79316E-02 Markov E=    -120.860540239235     t=     4559.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77173 E=    -120.106434262042     steps=   96 RMS= 0.63587E-02 Markov E=    -120.859943812733     t=     4559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77174 E=    -120.709022562992     steps=   81 RMS= 0.72512E-02 Markov E=    -120.859943812733     t=     4559.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77175 E=    -119.742071515582     steps=   85 RMS= 0.73048E-02 Markov E=    -120.859943812733     t=     4560.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77176 E=    -120.878355838213     steps=  101 RMS= 0.75514E-02 Markov E=    -120.859943812733     t=     4560.0
guidesymopt> initial guidesym value for identity orientation=    -20.22367621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94138869    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35050014     iterations=    11 aa    -0.380616         1.17833        -1.95550    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43321350     iterations=    12 aa      1.85288        0.205325        0.755004E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35050014     iterations=    12 aa    -0.984110E-01     1.36137        -2.35998    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22883998     iterations=    15 aa    -0.491587E-01    0.196889        0.734683    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94138869     iterations=    19 aa    -0.711636        -2.04977        0.567710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43321350     iterations=    14 aa     0.642596E-01    -1.85259         2.49422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43321350     iterations=    19 aa     -1.27656       -0.619361E-01   -0.126442E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72041089     iterations=    10 aa     -1.23589         1.42683         1.13465    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05216414     iterations=     8 aa      1.23281       -0.603810         2.63289    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43321350     iterations=    22 aa      1.37539        -1.52798        -1.19059    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47829227     iterations=    16 aa    -0.441166         2.62683       -0.305096    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64713734     iterations=     8 aa    -0.600882        0.947951       -0.722690E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69183835     iterations=    18 aa      2.17983        -1.54907        -1.19245    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35050014     iterations=    13 aa      1.74939         1.48786        0.987555    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41722620     iterations=     9 aa    -0.793860       -0.712053        0.161105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69183835     iterations=    23 aa      2.26196        0.536517       -0.478457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69183835     iterations=    18 aa    -0.539218       -0.682693        0.387225    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72041089     iterations=    20 aa      1.46555         1.19805        -1.15269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.64555658     iterations=    18 aa    -0.993435       -0.320081         2.10798    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99074796     iterations=     9 aa     -1.43730         1.53268       -0.954760E-01
guidesymopt> BEST orientation guidesym value     -20.99074796     for aa     -1.437304200         1.532676849       -0.9547603866E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8783558     RMS=    0.7551429110E-02
guidesymcheck> mean and sd:         0.4266268414        0.3731412824 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9764851980        1.9764851980       -3.6379855633
guidesymcheck> mean and sd:         0.3963132692        0.3019090622 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6067851809        1.8295340794       -3.7043364005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77177 E=    -120.664734729297     steps=   74 RMS= 0.66978E-02 Markov E=    -120.878355838213     t=     4560.1
guidesymopt> initial guidesym value for identity orientation=    -20.19729870    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22963649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87500377     iterations=    16 aa     -1.89644         1.98854        -1.52909    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19259564     iterations=    10 aa      2.71721        0.985996       -0.279756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29825145     iterations=    11 aa     -1.53347         1.87292       -0.453086    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39883096     iterations=    13 aa     0.858622       -0.771315       -0.601694    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14883905     iterations=     8 aa     -1.89589        0.820760E-01   -0.485691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73562153     iterations=    15 aa    -0.573080         2.47517         1.04009    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87500377     iterations=    10 aa     -2.20409       -0.274634       -0.739008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96454776     iterations=    11 aa      1.65273       -0.985264         2.21290    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87500377     iterations=    10 aa     0.559848        0.857119        0.414655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06814611     iterations=    11 aa     -1.74337        -1.66622       -0.680501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42553312     iterations=    21 aa     0.199373       -0.486783       -0.440620    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87500377     iterations=    15 aa      1.11287        0.204695E-02    -1.38212    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52745838     iterations=    13 aa     -1.37307       -0.617359         2.38164    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22684752     iterations=    13 aa     0.126165E-01    0.209338        0.887606    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39883096     iterations=    14 aa     0.605663E-01    -1.38551        -1.97267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22684752     iterations=    18 aa     -1.90361        -2.24328       -0.589374E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.94148957     iterations=    14 aa      3.29110        0.684562        -1.51622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22963649     iterations=    13 aa     -2.27683        -2.27940        0.102354    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23747466     iterations=     7 aa      1.12106       -0.892557        0.874168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72457322     iterations=     8 aa    -0.108729        -1.22305         1.93930    
guidesymopt> BEST orientation guidesym value     -20.94148957     for aa      3.291101659        0.6845616881        -1.516216890     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6647347     RMS=    0.6697794091E-02
guidesymcheck> mean and sd:         0.4327820324        0.3330179442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5687053850        1.5687053850       -3.1070583813
guidesymcheck> mean and sd:         0.4167392453        0.2948127867 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.3626448177        1.3947699649       -3.6404372188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77178 E=    -120.737314937175     steps=   69 RMS= 0.73948E-02 Markov E=    -120.664734729297     t=     4560.2
guidesymopt> initial guidesym value for identity orientation=    -20.03989608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74397610    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48251856     iterations=    18 aa     0.519201         1.33155        -1.71218    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74397610     iterations=    17 aa     -2.02674       -0.811893       -0.497053    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74397610     iterations=    13 aa    -0.657156         1.13146         2.29760    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35201733     iterations=    13 aa     -1.12015        -1.03388        -1.25669    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44987306     iterations=    15 aa      1.87705       -0.832253        0.398736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34749217     iterations=    12 aa     -1.45289        0.995205         1.49788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14137495     iterations=     9 aa      1.25619       -0.587916E-01   -0.231158    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37469759     iterations=     8 aa     -1.37687         1.31883        0.905457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37469759     iterations=    13 aa    -0.897229         1.60266        0.497552    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20324869     iterations=     8 aa    -0.161772        -2.96029        0.180054    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.76979691     iterations=    11 aa     -2.22297        -1.20248         1.33531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05720446     iterations=    18 aa     0.892379        -1.72413         1.22408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47031661     iterations=    10 aa      1.46344        -1.07632       -0.722744    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61773173     iterations=    11 aa    -0.432679         2.53035         1.40044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74397610     iterations=    12 aa     -2.19254       -0.412912       -0.713007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05720446     iterations=     9 aa     0.396194E-01     1.40603        0.606161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74397610     iterations=    12 aa     -1.34246        -1.67000        0.972124E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72774250     iterations=    13 aa     -2.09604         2.04862         1.36778    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52285723     iterations=     8 aa    -0.971630       -0.824026E-01     1.83508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28861942     iterations=    10 aa     -1.80497        -1.90862        0.961396    
guidesymopt> BEST orientation guidesym value     -20.76979691     for aa     -2.222968340        -1.202475630         1.335308343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7373149     RMS=    0.7394814896E-02
guidesymcheck> mean and sd:         0.4602521370        0.3535913264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.6735115368        1.6735115368       -3.0817247220
guidesymcheck> mean and sd:         0.4506273303        0.3689800776 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.2483068481        3.0444320702       -3.6466502712
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77179 E=    -119.269099273604     steps=  150 RMS= 0.78765E-02 Markov E=    -120.737314937175     t=     4560.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77180 E=    -120.733093016444     steps=   61 RMS= 0.47580E-02 Markov E=    -120.737314937175     t=     4560.4
guidesymopt> initial guidesym value for identity orientation=    -20.00004992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71571491    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26004177     iterations=     9 aa      1.14687       -0.196442E-01    0.647924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13110635     iterations=    10 aa      2.92735        0.770468       -0.825977    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01333234     iterations=    11 aa     0.759643       -0.761208         1.14290    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71571491     iterations=    22 aa      1.19672       -0.303734        -2.01720    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03336111     iterations=    14 aa    -0.311714       -0.815076E-01    -1.18310    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45946696     iterations=     6 aa    -0.951362        -2.35939       -0.996001    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71704099     iterations=    13 aa    -0.959859        0.997154E-01    -1.48007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71261885     iterations=    14 aa     0.992228       -0.323955        0.838338    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71571491     iterations=    23 aa    -0.419604         1.12776         1.89334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11234799     iterations=    12 aa    -0.141748        0.163132E-01   -0.693649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29035351     iterations=    12 aa     -2.20555       -0.103371        -2.13051    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71571491     iterations=     8 aa     0.709447        -2.26141         1.10046    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00066061     iterations=    10 aa    -0.560976        -1.85267        0.387398E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39545106     iterations=    19 aa      1.15629       -0.875075         1.26589    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96398779     iterations=    16 aa    -0.716141        -2.18891       -0.238871    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01125080     iterations=    12 aa      1.62162        -1.36425         1.78530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01333234     iterations=    10 aa    -0.692833E-01    -1.01642       -0.408361    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60754187     iterations=    13 aa    -0.333111        -1.10056         1.61163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58430784     iterations=    12 aa     -2.08681         1.12632        -1.13825    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22587737     iterations=    10 aa     0.603804        0.862037         1.35114    
guidesymopt> BEST orientation guidesym value     -20.71704099     for aa    -0.9598588714        0.9971542932E-01    -1.480069552     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7330930     RMS=    0.4758049258E-02
guidesymcheck> mean and sd:         0.4904908248        0.4554196007 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        1.8885062377        1.8885062377       -3.6655146091
      26        2.4588799805        2.4588799805       -3.4094339975
guidesymcheck> suggest replacing atom       26 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77181 E=     -119.9627974318 steps=   69 RMS= 0.61455E-02                               t=     4560.4
guidesymcheck> suggest replacing atom       22 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77182 E=     -120.7327925197 steps=   32 RMS= 0.63776E-02                               t=     4560.5
guidesymcheck> mean and sd:         0.4917935998        0.4377861053 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      22        1.8774250969        3.7659313346       -3.6637533508
       6        1.9140144191        2.9210964812       -3.6484051556
      62        1.9151178003        1.9651472984       -2.9229372117
guidesymcheck> suggest replacing atom       62 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77183 E=     -120.0082765722 steps=   72 RMS= 0.61190E-02                               t=     4560.5
guidesymcheck> suggest replacing atom       22 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77184 E=     -120.7317502069 steps=   34 RMS= 0.73839E-02                               t=     4560.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77185 E=    -120.689121334076     steps=  158 RMS= 0.52924E-02 Markov E=    -120.733093016444     t=     4560.6
guidesymopt> initial guidesym value for identity orientation=    -20.00555839    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73261732    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11101962     iterations=    10 aa    -0.753113         2.37827        0.430407E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23058400     iterations=     9 aa    -0.212437        0.339532         1.37087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21488332     iterations=     9 aa    -0.542872        -1.21698         2.22810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22707154     iterations=     9 aa     0.500242        -1.87935        -1.60444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08781667     iterations=    11 aa     -1.56751       -0.788779       -0.925691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33832702     iterations=    10 aa     0.450262E-01    0.239980        -1.07694    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16181654     iterations=     9 aa      1.74622         1.63355         1.18724    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.73455444     iterations=     8 aa     0.524354         1.16178        -1.82713    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73455444     iterations=    13 aa    -0.865142        0.669545        0.549554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23058400     iterations=    10 aa     -1.20270        -2.51256       -0.159588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16181654     iterations=     9 aa    -0.248629         1.19593        -1.86935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71805691     iterations=    13 aa     0.604621        -1.01451         2.58599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14625474     iterations=    12 aa     0.355342        -2.45355         1.95679    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71805691     iterations=    13 aa    -0.484227       -0.706378        0.504210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71659795     iterations=    14 aa      1.12780        0.136769         1.60436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73128042     iterations=    12 aa     0.143754       -0.903900         1.74122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39006867     iterations=    13 aa    -0.541804        -1.35115       -0.553990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40237188     iterations=    12 aa     0.115510         2.78372       -0.300671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20746862     iterations=    10 aa     -1.69382        -1.01348        -1.59953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92844382     iterations=    11 aa     0.858724        0.470300        -1.99287    
guidesymopt> BEST orientation guidesym value     -20.73455444     for aa    -0.8651422582        0.6695448940        0.5495535947     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6891213     RMS=    0.5292443247E-02
guidesymcheck> mean and sd:         0.4785306478        0.3547599749 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0237011458        2.0237011458       -3.5578202016
guidesymcheck> mean and sd:         0.4758767293        0.3319002427 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77186 E=    -120.071202956455     steps=  117 RMS= 0.69512E-02 Markov E=    -120.689121334076     t=     4560.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77187 E=    -120.706718016730     steps=   68 RMS= 0.47011E-02 Markov E=    -120.689121334076     t=     4560.7
guidesymopt> initial guidesym value for identity orientation=    -20.12973386    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42959868    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28210170     iterations=    11 aa    -0.705657        -1.58250       -0.811695    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78369506     iterations=    17 aa      2.39596        0.533684       -0.579915    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82445433     iterations=    16 aa     0.429257        0.827845        0.237237    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69772936     iterations=    28 aa      1.14608        0.426721         2.00982    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42727949     iterations=     9 aa      1.47527         1.17796        -1.29117    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33639868     iterations=     7 aa      1.71314        0.940870       -0.225118    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69772936     iterations=    15 aa      1.08275        0.935563         2.60367    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42959868     iterations=     9 aa    -0.202197        0.137054         1.14197    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67441064     iterations=     9 aa    -0.624763         1.06247        -2.53299    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33839832     iterations=     7 aa     0.428581         2.09328        -1.65031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78369506     iterations=    13 aa    -0.634018       -0.447091       -0.433249    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.69772936     iterations=     8 aa     -2.24861        -1.07151         1.27264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42347320     iterations=     8 aa    -0.366433       -0.386088        -2.47345    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86153454     iterations=    17 aa    -0.475167        -2.17843       -0.989007    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82445433     iterations=    13 aa     0.491650        0.789988        0.920617E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70991564     iterations=    13 aa     -1.93734        -1.64639         1.54540    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33639868     iterations=    10 aa     -1.28648        0.413854E-01    -1.22699    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86153454     iterations=    11 aa      1.34452        -1.56820        0.107993    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33839832     iterations=     8 aa    -0.907446        -1.70811        -2.34560    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78369506     iterations=     7 aa    -0.465970       -0.613163        0.149571    
guidesymopt> BEST orientation guidesym value     -20.86153454     for aa    -0.4751667689        -2.178425918       -0.9890065507     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7067180     RMS=    0.4701124257E-02
guidesymcheck> mean and sd:         0.4562097269        0.3257152436 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4659806466        0.3543703915 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.0846354128        3.4425793277       -3.6120487507
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77188 E=    -120.705486639988     steps=   55 RMS= 0.79725E-02 Markov E=    -120.706718016730     t=     4560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77189 E=    -120.223060259549     steps=   71 RMS= 0.70387E-02 Markov E=    -120.705486639988     t=     4560.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77190 E=    -119.699477279219     steps=  110 RMS= 0.69919E-02 Markov E=    -120.705486639988     t=     4560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77191 E=    -120.705511706469     steps=   49 RMS= 0.69612E-02 Markov E=    -120.705486639988     t=     4560.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77192 E=    -119.374421131140     steps=   97 RMS= 0.72389E-02 Markov E=    -120.705511706469     t=     4561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77193 E=    -120.471838582960     steps=   93 RMS= 0.48616E-02 Markov E=    -120.705511706469     t=     4561.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77194 E=    -120.082566352291     steps=  132 RMS= 0.71916E-02 Markov E=    -120.705511706469     t=     4561.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77195 E=    -120.255981863532     steps=  142 RMS= 0.67631E-02 Markov E=    -120.705511706469     t=     4561.2
guidesymopt> initial guidesym value for identity orientation=    -20.01895410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70448417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88409810     iterations=     9 aa    -0.376867        -1.29114        0.717035E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42517684     iterations=    14 aa     0.691099         2.37436        -1.05656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16087200     iterations=    10 aa      1.98868        -1.51663        -1.76083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40074704     iterations=    20 aa     0.174261       -0.870524         1.69116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35872498     iterations=    17 aa     -1.86168        0.390652         2.01118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22654254     iterations=    12 aa     0.178483       -0.195443       -0.713356E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35872498     iterations=    13 aa     -2.00344        0.147497         2.17847    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88409810     iterations=    10 aa     -1.35804       -0.604417        -1.37239    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70448417     iterations=    11 aa    -0.930938       -0.280988       -0.656218    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57292370     iterations=    17 aa     -1.38787       -0.190426         1.74112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21036797     iterations=    14 aa      1.18042       -0.575166       -0.237391    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.70448417     iterations=    13 aa    -0.687218       -0.663732        0.219581    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63890271     iterations=    14 aa     -2.37446         1.15828        -1.27922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22276665     iterations=    13 aa    -0.139317        0.293500E-01     1.77959    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94369900     iterations=     7 aa     0.706579        0.210296         1.00358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20503286     iterations=    12 aa     -2.91195       -0.796336E-01    0.486583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35872498     iterations=    20 aa     0.922604         1.28246        -1.07324    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28845303     iterations=     8 aa    -0.274637        -2.63371        0.596911    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70448417     iterations=    12 aa     0.530999        -1.17006         2.42677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57292370     iterations=     9 aa     -2.32558        -1.43929        -1.84708    
guidesymopt> BEST orientation guidesym value     -20.70448417     for aa    -0.6872177265       -0.6637324362        0.2195806474     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2559819     RMS=    0.6763085987E-02
guidesymcheck> mean and sd:         0.4658701542        0.3270245799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.4542345180        1.4542345180       -3.4265259856
guidesymcheck> mean and sd:         0.4729020850        0.3475998894 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6594113990        2.2639732294       -3.4837014786
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77196 E=    -119.219442333704     steps=  145 RMS= 0.75312E-02 Markov E=    -120.255981863532     t=     4561.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77197 E=    -120.198556103548     steps=   71 RMS= 0.60240E-02 Markov E=    -120.255981863532     t=     4561.3
guidesymopt> initial guidesym value for identity orientation=    -19.94752909    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10051517    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48574525     iterations=    17 aa     -2.34330         1.32304        -1.30395    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45330776     iterations=    10 aa     0.700892         1.30834        -2.02350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03241494     iterations=    12 aa     -2.35356        -2.09265        0.680598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14753869     iterations=    12 aa     0.209075        0.613975         1.06500    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.60481036     iterations=    11 aa     0.545425         2.20284        0.741210    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28841631     iterations=    11 aa     0.207173       -0.956321       -0.995696    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22496387     iterations=    16 aa     -1.60125        0.704682         1.70320    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60481036     iterations=    12 aa    -0.605606       -0.774163        0.447971    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48574525     iterations=    13 aa     0.370065        0.847838        0.509924    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08475739     iterations=     8 aa      1.68670        0.480494        0.362395    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22496387     iterations=     8 aa    -0.177072         1.46664        0.854066E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10051517     iterations=    14 aa      2.41989        -1.85854        0.563571E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06829704     iterations=    15 aa     0.308016        0.538514E-01     1.99010    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22496387     iterations=     9 aa      1.82996        0.560820        -2.04775    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90391225     iterations=    13 aa      1.45725       -0.383530        -1.42499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22496387     iterations=    14 aa      1.73214        0.676571        -1.94908    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08475739     iterations=    16 aa    -0.995105        -1.19490         1.38024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48574525     iterations=    29 aa      2.32589        -1.67862         1.40812    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22496387     iterations=    14 aa     -1.36235        0.941921         1.42372    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06626784     iterations=    14 aa     0.165347E-01     2.09632         2.31017    
guidesymopt> BEST orientation guidesym value     -20.60481036     for aa    -0.6056057676       -0.7741625611        0.4479705942     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1985561     RMS=    0.6024016847E-02
guidesymcheck> mean and sd:         0.4739463741        0.3411349026 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4661381194        0.3544575123 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8868814983        2.6557638211       -3.4810414635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77198 E=    -119.057147109156     steps=   92 RMS= 0.78482E-02 Markov E=    -120.198556103548     t=     4561.4
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77199 E=    -120.717785428870     steps=   67 RMS= 0.60476E-02 Markov E=    -120.198556103548     t=     4561.5
guidesymopt> initial guidesym value for identity orientation=    -19.64537297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12716726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74934821     iterations=    18 aa      1.10214        0.640531         1.47987    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.19421075     iterations=    10 aa     0.534622       -0.781725       -0.301674    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.72137117     iterations=    13 aa     -2.80227         1.92812       -0.148249    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10877305     iterations=    12 aa      1.61115        -2.33110        -1.49109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03012475     iterations=     8 aa     -1.26208       -0.548239         2.17103    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.54546440     iterations=    11 aa     -1.14087        -1.58535        -1.84457    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.59820524     iterations=     7 aa      1.73935       -0.752078        -1.45923    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73206266     iterations=     6 aa     0.679263        -2.98755       -0.418431E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90824955     iterations=    11 aa     0.435534        0.472005        0.144730E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12716726     iterations=     8 aa     -1.92064        0.842518        0.339133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12716726     iterations=    13 aa      1.14062       -0.165004E-01     1.21793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02573065     iterations=    18 aa      2.54615       -0.644406        -1.07746    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.19421075     iterations=    12 aa     0.458017       -0.836069       -0.483904    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.19421075     iterations=    15 aa     0.845371       -0.451037        0.586951    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.19421075     iterations=    10 aa     0.752200       -0.574810        0.287145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10877305     iterations=    18 aa     -1.07566        0.265805        -1.66137    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84964523     iterations=     8 aa      2.46259         1.50250         1.27933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84964523     iterations=     8 aa      2.38054       -0.575318        0.781705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90531993     iterations=    15 aa     0.726330        0.740177        0.138581    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83296495     iterations=    15 aa      1.82541        0.834189        -1.77192    
guidesymopt> BEST orientation guidesym value     -20.19421075     for aa     0.7521998017       -0.5748101314        0.2871447042     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7177854     RMS=    0.6047619470E-02
guidesymcheck> mean and sd:         0.4704770948        0.2967005304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4950055760        1.4950055760       -2.8556431566
guidesymcheck> mean and sd:         0.4947336837        0.3356039797 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.7717172916        2.1503354223       -3.5455048328
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77200 E=    -120.647064321697     steps=  103 RMS= 0.70816E-02 Markov E=    -120.717785428870     t=     4561.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77201 E=    -120.766702601018     steps=  171 RMS= 0.60741E-02 Markov E=    -120.717785428870     t=     4561.7
guidesymopt> initial guidesym value for identity orientation=    -19.93704447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70235852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87180243     iterations=     9 aa      1.27168         1.40389         1.49230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03276430     iterations=    10 aa    -0.711010E-01    0.140663E-01    0.727319    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32619826     iterations=    17 aa    -0.827099        0.679990        0.176732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.75130296     iterations=    14 aa     0.738431         1.64289        0.218181    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67242069     iterations=    11 aa    -0.657044E-01    -2.24347         1.76786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01641108     iterations=    16 aa     -2.04526        0.215753E-01    0.420479    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41715778     iterations=    21 aa     0.684111       -0.892461         2.24106    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41715778     iterations=    13 aa      2.37404        0.437435       -0.834206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03276430     iterations=    16 aa     0.204162E-01    0.903919E-01    -2.46631    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32619826     iterations=     9 aa     -1.96462        -1.88325        -1.61101    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66270388     iterations=     8 aa     0.437464        -1.57017        -2.09327    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32619826     iterations=    12 aa    -0.767275        0.744638        0.280830E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68800148     iterations=    10 aa      1.37443        0.413553       -0.828612    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85137687     iterations=    11 aa     -1.70751       -0.906151         1.16654    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97874780     iterations=     7 aa    -0.949940        0.221289        0.161448    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70235852     iterations=    12 aa      2.15148        0.589795       -0.500722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18278422     iterations=    26 aa     -1.58285         1.50263       -0.795674E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32619826     iterations=    14 aa     0.362775         1.22942        -1.90089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03276430     iterations=    11 aa    -0.668252E-02    0.819771E-01    -1.85978    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75770142     iterations=    17 aa     -1.96781       -0.644675        -1.41159    
guidesymopt> BEST orientation guidesym value     -20.70235852     for aa      2.151484918        0.5897949182       -0.5007217212     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.7667026     RMS=    0.6074120374E-02
guidesymcheck> mean and sd:         0.4937318613        0.3643410826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.6228122090        1.6228122090       -3.5825790832
guidesymcheck> mean and sd:         0.5050242120        0.3626219622 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77202 E=    -121.240473049883     steps=  117 RMS= 0.58020E-02 Markov E=    -120.766702601018     t=     4561.8
guidesymopt> initial guidesym value for identity orientation=    -20.07304042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98177411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.79448006     iterations=    15 aa     -1.35926         2.17763         1.14769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47325928     iterations=    15 aa     -1.92055         1.14914        0.153752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17343051     iterations=     6 aa    -0.601966       -0.315058        -1.60172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.79448006     iterations=    13 aa      2.20484        0.746860       -0.651576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00525114     iterations=    10 aa    -0.771045         1.22744         1.18940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32805245     iterations=    13 aa     -1.97820       -0.420950E-01     2.15369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79448006     iterations=    16 aa    -0.704205       -0.575144       -0.484462    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98177411     iterations=    15 aa     -2.75385         1.49271         1.48412    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92584221     iterations=    19 aa      1.29687        0.189795        0.117666    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98177411     iterations=    10 aa    -0.907157       -0.313913       -0.694326    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29987683     iterations=    11 aa     0.460615         1.11615        -2.16672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45737441     iterations=    12 aa     -1.23997        -1.91195        0.187288    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92584221     iterations=     8 aa     -1.72956       -0.658762        0.403149    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25093225     iterations=    11 aa      1.84551       -0.842210        0.494259    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32805245     iterations=    14 aa      1.97511        0.499482        -2.23455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47325928     iterations=    21 aa     0.446698       -0.815602       -0.723258    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20299638     iterations=     8 aa    -0.402860         1.12348       -0.389414    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47325928     iterations=    18 aa     -1.85737         1.24399        0.983820E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45737441     iterations=    10 aa    -0.404944        0.996899         2.10387    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17343051     iterations=    13 aa      2.85516        0.296242E-01   -0.860523    
guidesymopt> BEST orientation guidesym value     -20.98177411     for aa     -2.753851640         1.492709660         1.484120116     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2404730     RMS=    0.5802008163E-02
guidesymcheck> mean and sd:         0.4888402817        0.3771451516 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4624013239        0.3359393720 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.5892931380        2.5356246845       -3.8220370441
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77203 E=    -120.337298949711     steps=  139 RMS= 0.68344E-02 Markov E=    -121.240473049883     t=     4561.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77204 E=    -121.001068215229     steps=   91 RMS= 0.79435E-02 Markov E=    -121.240473049883     t=     4561.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77205 E=    -119.699313847344     steps=   87 RMS= 0.66419E-02 Markov E=    -121.240473049883     t=     4562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77206 E=    -121.238934903573     steps=   68 RMS= 0.74276E-02 Markov E=    -121.240473049883     t=     4562.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77207 E=    -120.476850444665     steps=   57 RMS= 0.65617E-02 Markov E=    -121.238934903573     t=     4562.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77208 E=    -120.289454669845     steps=   77 RMS= 0.76502E-02 Markov E=    -121.238934903573     t=     4562.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77209 E=    -120.217748106493     steps=   70 RMS= 0.68303E-02 Markov E=    -121.238934903573     t=     4562.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77210 E=    -121.003640650722     steps=  121 RMS= 0.65395E-02 Markov E=    -121.238934903573     t=     4562.2
guidesymopt> initial guidesym value for identity orientation=    -20.24280282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69645307    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06475635     iterations=     5 aa      1.52572       -0.859235        0.641986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29331081     iterations=    10 aa     0.939264        -1.97492       -0.584453    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09039617     iterations=    16 aa      1.29953        0.198298        0.157936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34454396     iterations=    10 aa      1.96718        -2.38548       -0.407366E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32187516     iterations=    14 aa      2.34661        0.389779         2.26712    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32187516     iterations=    24 aa     -2.04404        0.151100         2.11968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40405369     iterations=     9 aa     0.610030        -1.87596       -0.856697    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06696056     iterations=    13 aa     0.732270        0.498789         1.12933    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09039617     iterations=     9 aa     -1.78799        0.485468       -0.454237    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46155761     iterations=     6 aa    -0.904793         2.52720         1.01509    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70319991     iterations=    19 aa      1.04561       -0.149287E-01     1.38300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09039617     iterations=     8 aa     -1.73872       -0.624271        0.401516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29331081     iterations=     6 aa      1.54475        -1.47094       -0.161376    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70319991     iterations=    10 aa      2.43666         1.68452        -1.50394    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70319991     iterations=     8 aa    -0.831697E-01     2.31977       -0.833551    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32668803     iterations=    32 aa     0.143064         1.47036        -2.52741    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40405369     iterations=    12 aa     0.877969         1.53164        -2.39969    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.70319991     iterations=     5 aa     -2.32968       -0.522017E-01    0.857845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22813336     iterations=     8 aa      1.14872        -1.28171       -0.991768    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70319991     iterations=    15 aa     -1.62044        -2.46908         1.50223    
guidesymopt> BEST orientation guidesym value     -20.70319991     for aa      1.045608472       -0.1492866669E-01     1.383001593     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0036407     RMS=    0.6539492308E-02
guidesymcheck> mean and sd:         0.4502818154        0.3405858997 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4998328640        1.4998328640       -3.0302772369
guidesymcheck> mean and sd:         0.4692966938        0.3512069397 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77211 E=    -121.003197338596     steps=   64 RMS= 0.67921E-02 Markov E=    -121.003640650722     t=     4562.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77212 E=    -121.003721570314     steps=  123 RMS= 0.55083E-02 Markov E=    -121.003197338596     t=     4562.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77213 E=    -120.580085375794     steps=   62 RMS= 0.72524E-02 Markov E=    -121.003721570314     t=     4562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77214 E=    -121.003597821556     steps=   55 RMS= 0.75249E-02 Markov E=    -121.003721570314     t=     4562.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77215 E=    -120.447494651150     steps=   98 RMS= 0.61572E-02 Markov E=    -121.003597821556     t=     4562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77216 E=    -118.845779289141     steps=  119 RMS= 0.77325E-02 Markov E=    -121.003597821556     t=     4562.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77217 E=    -120.072862919515     steps=   69 RMS= 0.75740E-02 Markov E=    -121.003597821556     t=     4562.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77218 E=    -118.834151318284     steps=  139 RMS= 0.61805E-02 Markov E=    -121.003597821556     t=     4562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77219 E=    -120.509827489501     steps=  108 RMS= 0.64810E-02 Markov E=    -121.003597821556     t=     4562.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77220 E=    -120.167265367471     steps=  119 RMS= 0.78171E-02 Markov E=    -121.003597821556     t=     4562.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77221 E=    -120.165647735037     steps=  101 RMS= 0.77036E-02 Markov E=    -121.003597821556     t=     4562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77222 E=    -119.341078024371     steps=   90 RMS= 0.69917E-02 Markov E=    -121.003597821556     t=     4562.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77223 E=    -121.004741529466     steps=   74 RMS= 0.53916E-02 Markov E=    -121.003597821556     t=     4563.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77224 E=    -118.853021632550     steps=  119 RMS= 0.76385E-02 Markov E=    -121.004741529466     t=     4563.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77225 E=    -119.845214293038     steps=   82 RMS= 0.64449E-02 Markov E=    -121.004741529466     t=     4563.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77226 E=    -120.696171375858     steps=  132 RMS= 0.72900E-02 Markov E=    -121.004741529466     t=     4563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77227 E=    -120.866509015695     steps=   86 RMS= 0.53116E-02 Markov E=    -121.004741529466     t=     4563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77228 E=    -119.350789751310     steps=   84 RMS= 0.78717E-02 Markov E=    -121.004741529466     t=     4563.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77229 E=    -120.003215126659     steps=   97 RMS= 0.60626E-02 Markov E=    -121.004741529466     t=     4563.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77230 E=    -119.500647065820     steps=   86 RMS= 0.72428E-02 Markov E=    -121.004741529466     t=     4563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77231 E=    -120.261375013171     steps=  145 RMS= 0.74645E-02 Markov E=    -121.004741529466     t=     4563.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77232 E=    -119.711184357173     steps=   80 RMS= 0.71257E-02 Markov E=    -121.004741529466     t=     4563.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77233 E=    -121.003625936107     steps=   58 RMS= 0.76076E-02 Markov E=    -121.004741529466     t=     4563.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77234 E=    -120.350683505095     steps=   65 RMS= 0.65676E-02 Markov E=    -121.003625936107     t=     4563.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77235 E=    -120.298349363013     steps=   74 RMS= 0.72235E-02 Markov E=    -121.003625936107     t=     4563.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77236 E=    -120.491570567051     steps=  138 RMS= 0.53406E-02 Markov E=    -121.003625936107     t=     4563.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77237 E=    -121.004609613319     steps=   56 RMS= 0.53028E-02 Markov E=    -121.003625936107     t=     4563.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77238 E=    -120.200585323573     steps=   89 RMS= 0.51773E-02 Markov E=    -121.004609613319     t=     4563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77239 E=    -118.927463043410     steps=  136 RMS= 0.63927E-02 Markov E=    -121.004609613319     t=     4563.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77240 E=    -119.504200392404     steps=  122 RMS= 0.69370E-02 Markov E=    -121.004609613319     t=     4563.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77241 E=    -119.539946761114     steps=  108 RMS= 0.79746E-02 Markov E=    -121.004609613319     t=     4564.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77242 E=    -118.861652032217     steps=   83 RMS= 0.63803E-02 Markov E=    -121.004609613319     t=     4564.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77243 E=    -118.816500386208     steps=  102 RMS= 0.65777E-02 Markov E=    -121.004609613319     t=     4564.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77244 E=    -120.605714249267     steps=   95 RMS= 0.55364E-02 Markov E=    -121.004609613319     t=     4564.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77245 E=    -119.459241234285     steps=  128 RMS= 0.78632E-02 Markov E=    -121.004609613319     t=     4564.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77246 E=    -119.936103915026     steps=  135 RMS= 0.63297E-02 Markov E=    -121.004609613319     t=     4564.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77247 E=    -118.936697192376     steps=  126 RMS= 0.79450E-02 Markov E=    -121.004609613319     t=     4564.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77248 E=    -120.601192735996     steps=   60 RMS= 0.76502E-02 Markov E=    -121.004609613319     t=     4564.4
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77249 E=    -119.428098828431     steps=  108 RMS= 0.66399E-02 Markov E=    -121.004609613319     t=     4564.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77250 E=    -121.004680078085     steps=  101 RMS= 0.65016E-02 Markov E=    -121.004609613319     t=     4564.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77251 E=    -119.214897429456     steps=   71 RMS= 0.64470E-02 Markov E=    -121.004680078085     t=     4564.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77252 E=    -119.421070730737     steps=   86 RMS= 0.72587E-02 Markov E=    -121.004680078085     t=     4564.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77253 E=    -119.838774362966     steps=   94 RMS= 0.67051E-02 Markov E=    -121.004680078085     t=     4564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77254 E=    -119.130652387712     steps=   94 RMS= 0.78626E-02 Markov E=    -121.004680078085     t=     4564.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77255 E=    -120.244104613531     steps=  113 RMS= 0.65305E-02 Markov E=    -121.004680078085     t=     4564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77256 E=    -120.301152361812     steps=   88 RMS= 0.79926E-02 Markov E=    -121.004680078085     t=     4564.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77257 E=    -120.484113721547     steps=   81 RMS= 0.61285E-02 Markov E=    -121.004680078085     t=     4564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77258 E=    -121.004732886074     steps=   56 RMS= 0.45328E-02 Markov E=    -121.004680078085     t=     4564.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77259 E=    -120.201720016631     steps=  163 RMS= 0.77840E-02 Markov E=    -121.004732886074     t=     4565.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77260 E=    -121.003859322483     steps=   63 RMS= 0.78189E-02 Markov E=    -121.004732886074     t=     4565.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77261 E=    -120.281013352104     steps=   85 RMS= 0.71465E-02 Markov E=    -121.003859322483     t=     4565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77262 E=    -120.013776132449     steps=   71 RMS= 0.63271E-02 Markov E=    -121.003859322483     t=     4565.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77263 E=    -121.003578050174     steps=   62 RMS= 0.62384E-02 Markov E=    -121.003859322483     t=     4565.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77264 E=    -119.437005221495     steps=   83 RMS= 0.65962E-02 Markov E=    -121.003578050174     t=     4565.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77265 E=    -121.004391709804     steps=   78 RMS= 0.59955E-02 Markov E=    -121.003578050174     t=     4565.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77266 E=    -121.004133977977     steps=   53 RMS= 0.73538E-02 Markov E=    -121.004391709804     t=     4565.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77267 E=    -121.004404736236     steps=   49 RMS= 0.79420E-02 Markov E=    -121.004133977977     t=     4565.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77268 E=    -119.989258931671     steps=   93 RMS= 0.77904E-02 Markov E=    -121.004404736236     t=     4565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77269 E=    -120.009346269256     steps=   99 RMS= 0.75793E-02 Markov E=    -121.004404736236     t=     4565.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77270 E=    -120.153339319276     steps=   91 RMS= 0.78787E-02 Markov E=    -121.004404736236     t=     4565.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77271 E=    -120.156428948580     steps=  155 RMS= 0.70874E-02 Markov E=    -121.004404736236     t=     4565.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77272 E=    -119.823597602236     steps=  103 RMS= 0.75267E-02 Markov E=    -121.004404736236     t=     4565.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77273 E=    -120.610630166372     steps=   78 RMS= 0.69400E-02 Markov E=    -121.004404736236     t=     4565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77274 E=    -121.004147637185     steps=   84 RMS= 0.60915E-02 Markov E=    -121.004404736236     t=     4565.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77275 E=    -120.879766606291     steps=   82 RMS= 0.65985E-02 Markov E=    -121.004147637185     t=     4565.8
guidesymopt> initial guidesym value for identity orientation=    -20.19228536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43802007    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.46647248     iterations=     8 aa     -1.35796        -1.87967        0.169502    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67932583     iterations=     8 aa     -2.13353        0.840730        0.331555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24572866     iterations=    10 aa      2.49220       -0.512608        0.699341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43802007     iterations=     9 aa     -1.30384        0.958780E-02    -1.98513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16164442     iterations=    14 aa      1.38727         1.60843         1.20057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35281727     iterations=    17 aa     -1.36285         2.04708         1.47468    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16164442     iterations=    11 aa     -1.21209       -0.279294        0.519508    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98150985     iterations=     8 aa    -0.255394       -0.919000         2.98086    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46647248     iterations=    11 aa    -0.210974        -2.41274        0.690630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25091150     iterations=     7 aa    -0.445231E-01    0.414860E-01    -2.36704    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12637316     iterations=    13 aa    -0.788445        0.537045        0.313326    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21646226     iterations=    16 aa      1.17238         1.42524        -1.24217    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97134944     iterations=     7 aa    -0.375719E-01    -1.62526        -1.60783    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46647248     iterations=     8 aa     -1.81168        -1.44165       -0.107799    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21646226     iterations=    13 aa     0.600298         1.62980       -0.763693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87375370     iterations=     9 aa    -0.856747E-02    -2.97541        0.519805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25091150     iterations=    11 aa    -0.298201E-01    -3.16113       -0.679947E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21646226     iterations=    11 aa      1.86702       -0.190635         2.01867    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24572866     iterations=     8 aa    -0.534817E-01    -2.48178       -0.527407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43802007     iterations=    17 aa     0.583426         1.99650        0.211242    
guidesymopt> BEST orientation guidesym value     -20.67932583     for aa     -2.133525147        0.8407295264        0.3315545052     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8797666     RMS=    0.6598473402E-02
guidesymcheck> mean and sd:         0.4727627408        0.4527865255 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        2.0265902197        2.0265902197       -2.8730428951
      41        2.4379246332        2.4379246332       -3.3329082107
guidesymcheck> suggest replacing atom       41 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77276 E=     -119.7258431990 steps=   86 RMS= 0.67748E-02                               t=     4565.9
guidesymcheck> suggest replacing atom       22 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77277 E=     -120.3172852803 steps=   49 RMS= 0.78548E-02                               t=     4565.9
guidesymcheck> mean and sd:         0.4512212135        0.3988736614 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6623080457        1.8965444252       -3.0483774287
      21        1.6837522955        2.0449865712       -3.7396487191
guidesymcheck> suggest replacing atom       21 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77278 E=     -119.1148973307 steps=   62 RMS= 0.77408E-02                               t=     4565.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77279 E=     -119.6969640579 steps=   58 RMS= 0.73909E-02                               t=     4566.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77280 E=    -118.877649014937     steps=  141 RMS= 0.67336E-02 Markov E=    -120.879766606291     t=     4566.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77281 E=    -120.954889924610     steps=   90 RMS= 0.67516E-02 Markov E=    -120.879766606291     t=     4566.1
guidesymopt> initial guidesym value for identity orientation=    -20.20034180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35498190    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28476198     iterations=    10 aa     -1.20736        -1.12408        -1.57314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13710187     iterations=     7 aa    -0.677060       -0.920654        0.623483    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38080742     iterations=     7 aa      1.92983        -1.02978        0.439682    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.39313886     iterations=    15 aa     -2.40004        -1.62072        -1.10977    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99427837     iterations=    13 aa      1.24636        0.528639        0.312965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35424383     iterations=    11 aa    -0.739107        0.709351        -2.36497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30366313     iterations=    17 aa    -0.542938         1.66692        -1.66169    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85380689     iterations=     9 aa    -0.348602       -0.805988         2.83827    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21422409     iterations=    11 aa    -0.889225        -2.13625        0.919089    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25468439     iterations=     6 aa    -0.278557        -1.09431        0.463721    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22951510     iterations=    10 aa      1.39664        -1.63720       -0.775515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35498190     iterations=    20 aa      1.44849        -2.91026       -0.130957    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70470124     iterations=    11 aa     0.981331       -0.412863        -2.15668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12725680     iterations=    13 aa    -0.194438E-01    -1.93765         2.63098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35498190     iterations=     8 aa    -0.190232       -0.112550E-01    -2.69461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39251933     iterations=    13 aa      2.09155        0.761938       -0.380693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99427837     iterations=    27 aa     0.829113         1.20654         1.25461    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71578888     iterations=    18 aa    -0.450166        -1.06053        -2.42843    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38080742     iterations=     9 aa      2.34733        0.930037E-01     1.00021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02162887     iterations=    12 aa     -1.74897        0.524754       -0.144893    
guidesymopt> BEST orientation guidesym value     -20.71578888     for aa    -0.4501661055        -1.060529601        -2.428428817     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9548899     RMS=    0.6751621320E-02
guidesymcheck> mean and sd:         0.4716911697        0.3737388348 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8203281853        1.8203281853       -3.4473351290
guidesymcheck> mean and sd:         0.4901862549        0.4367364825 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.8169075494        2.8751327144       -2.9273898668
      41        2.4371699471        2.9256007639       -3.3357925857
guidesymcheck> suggest replacing atom       41 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77282 E=     -119.5526914058 steps=   62 RMS= 0.79629E-02                               t=     4566.2
guidesymcheck> suggest replacing atom       22 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77283 E=     -120.3348101078 steps=   39 RMS= 0.77345E-02                               t=     4566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77284 E=    -120.335915320956     steps=   53 RMS= 0.71992E-02 Markov E=    -120.954889924610     t=     4566.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77285 E=    -119.155296670442     steps=   96 RMS= 0.78745E-02 Markov E=    -120.954889924610     t=     4566.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77286 E=    -119.496285076698     steps=   93 RMS= 0.66997E-02 Markov E=    -120.954889924610     t=     4566.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77287 E=    -120.954520898260     steps=   56 RMS= 0.71889E-02 Markov E=    -120.954889924610     t=     4566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77288 E=    -120.006501572043     steps=   98 RMS= 0.68268E-02 Markov E=    -120.954520898260     t=     4566.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77289 E=    -118.932262730561     steps=  115 RMS= 0.70828E-02 Markov E=    -120.954520898260     t=     4566.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77290 E=    -120.109556537750     steps=   98 RMS= 0.77048E-02 Markov E=    -120.954520898260     t=     4566.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77291 E=    -120.955119652924     steps=   68 RMS= 0.64678E-02 Markov E=    -120.954520898260     t=     4566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77292 E=    -120.955141735669     steps=   92 RMS= 0.58010E-02 Markov E=    -120.955119652924     t=     4566.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77293 E=    -119.469702137724     steps=   96 RMS= 0.79619E-02 Markov E=    -120.955141735669     t=     4566.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77294 E=    -119.829679546032     steps=  125 RMS= 0.63099E-02 Markov E=    -120.955141735669     t=     4566.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77295 E=    -120.955392542449     steps=   61 RMS= 0.48181E-02 Markov E=    -120.955141735669     t=     4566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77296 E=    -120.954999778623     steps=   59 RMS= 0.59939E-02 Markov E=    -120.955392542449     t=     4566.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77297 E=    -120.028987626422     steps=  173 RMS= 0.71700E-02 Markov E=    -120.954999778623     t=     4566.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77298 E=    -120.408916253935     steps=   99 RMS= 0.77284E-02 Markov E=    -120.954999778623     t=     4567.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77299 E=    -119.970079382906     steps=  120 RMS= 0.78709E-02 Markov E=    -120.954999778623     t=     4567.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77300 E=    -120.956826292245     steps=   59 RMS= 0.73772E-02 Markov E=    -120.954999778623     t=     4567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77301 E=    -120.954893518005     steps=   67 RMS= 0.73371E-02 Markov E=    -120.956826292245     t=     4567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77302 E=    -120.955122173680     steps=   63 RMS= 0.66407E-02 Markov E=    -120.954893518005     t=     4567.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77303 E=    -119.845337075894     steps=  100 RMS= 0.56014E-02 Markov E=    -120.955122173680     t=     4567.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77304 E=    -120.297668777757     steps=   85 RMS= 0.69865E-02 Markov E=    -120.955122173680     t=     4567.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77305 E=    -120.279546784667     steps=   72 RMS= 0.73268E-02 Markov E=    -120.955122173680     t=     4567.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77306 E=    -120.954858202637     steps=  114 RMS= 0.69416E-02 Markov E=    -120.955122173680     t=     4567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77307 E=    -118.872517158475     steps=  124 RMS= 0.51789E-02 Markov E=    -120.954858202637     t=     4567.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77308 E=    -120.954598174232     steps=   84 RMS= 0.75120E-02 Markov E=    -120.954858202637     t=     4567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77309 E=    -120.955195928716     steps=   59 RMS= 0.69689E-02 Markov E=    -120.954598174232     t=     4567.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77310 E=    -120.399826233054     steps=  127 RMS= 0.66339E-02 Markov E=    -120.955195928716     t=     4567.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77311 E=    -119.206847046556     steps=  122 RMS= 0.65298E-02 Markov E=    -120.955195928716     t=     4567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77312 E=    -120.954989095696     steps=   64 RMS= 0.71274E-02 Markov E=    -120.955195928716     t=     4567.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77313 E=    -119.441647560829     steps=  152 RMS= 0.72184E-02 Markov E=    -120.954989095696     t=     4567.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77314 E=    -120.955071785253     steps=   68 RMS= 0.60568E-02 Markov E=    -120.954989095696     t=     4567.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77315 E=    -120.955153222851     steps=   76 RMS= 0.64317E-02 Markov E=    -120.955071785253     t=     4567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77316 E=    -119.938466964036     steps=   68 RMS= 0.55020E-02 Markov E=    -120.955153222851     t=     4567.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77317 E=    -120.441911453526     steps=   80 RMS= 0.78017E-02 Markov E=    -120.955153222851     t=     4568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77318 E=    -120.955521112699     steps=   68 RMS= 0.51306E-02 Markov E=    -120.955153222851     t=     4568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77319 E=    -120.954679031924     steps=   61 RMS= 0.65273E-02 Markov E=    -120.955521112699     t=     4568.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77320 E=    -119.442808892204     steps=   73 RMS= 0.60051E-02 Markov E=    -120.954679031924     t=     4568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77321 E=    -120.954340083190     steps=   52 RMS= 0.74055E-02 Markov E=    -120.954679031924     t=     4568.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77322 E=    -120.108861989771     steps=  122 RMS= 0.66182E-02 Markov E=    -120.954340083190     t=     4568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77323 E=    -120.954573206885     steps=   56 RMS= 0.75814E-02 Markov E=    -120.954340083190     t=     4568.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77324 E=    -118.983872894402     steps=  102 RMS= 0.79946E-02 Markov E=    -120.954573206885     t=     4568.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77325 E=    -120.605820374151     steps=  107 RMS= 0.63133E-02 Markov E=    -120.954573206885     t=     4568.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77326 E=    -118.667705204956     steps=  112 RMS= 0.76060E-02 Markov E=    -120.954573206885     t=     4568.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77327 E=    -119.338736109754     steps=  129 RMS= 0.70855E-02 Markov E=    -120.954573206885     t=     4568.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77328 E=    -120.953923429224     steps=   69 RMS= 0.75986E-02 Markov E=    -120.954573206885     t=     4568.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77329 E=    -120.953901821790     steps=   86 RMS= 0.77643E-02 Markov E=    -120.953923429224     t=     4568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77330 E=    -120.954195716310     steps=   56 RMS= 0.71917E-02 Markov E=    -120.953901821790     t=     4568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77331 E=    -120.774340649607     steps=   90 RMS= 0.66212E-02 Markov E=    -120.954195716310     t=     4568.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77332 E=    -120.272581551223     steps=  100 RMS= 0.77758E-02 Markov E=    -120.954195716310     t=     4568.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77333 E=    -118.717687511984     steps=  156 RMS= 0.65467E-02 Markov E=    -120.954195716310     t=     4568.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77334 E=    -119.506690702518     steps=  109 RMS= 0.59487E-02 Markov E=    -120.954195716310     t=     4568.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77335 E=    -120.228692206808     steps=  160 RMS= 0.79593E-02 Markov E=    -120.954195716310     t=     4569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77336 E=    -120.955423441479     steps=   68 RMS= 0.50290E-02 Markov E=    -120.954195716310     t=     4569.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77337 E=    -119.671988447267     steps=  146 RMS= 0.75369E-02 Markov E=    -120.955423441479     t=     4569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77338 E=    -119.261911602758     steps=  112 RMS= 0.62281E-02 Markov E=    -120.955423441479     t=     4569.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77339 E=    -120.954919322164     steps=   66 RMS= 0.74349E-02 Markov E=    -120.955423441479     t=     4569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77340 E=    -119.913098573316     steps=   74 RMS= 0.57084E-02 Markov E=    -120.954919322164     t=     4569.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77341 E=    -120.958179715378     steps=   61 RMS= 0.49682E-02 Markov E=    -120.954919322164     t=     4569.3
guidesymopt> initial guidesym value for identity orientation=    -20.23538308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32072621    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00080191     iterations=     9 aa     -1.85445       -0.161065        0.803959E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74906837     iterations=    20 aa     0.548140        0.668079        0.177542    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74932991     iterations=    27 aa     -2.17129        0.757582        0.329894    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36068896     iterations=    17 aa    -0.154942        -3.26158       -0.449146E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48538250     iterations=    21 aa     -1.03443        0.297697         1.07209    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36068896     iterations=     8 aa     0.599206E-01   -0.124772         1.42446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48538250     iterations=    16 aa    -0.279462         1.01131       -0.783376    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36068896     iterations=    15 aa      3.08825        0.201324       -0.186104    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74932991     iterations=     8 aa     -1.87987         1.28706        0.543605E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31544535     iterations=    11 aa    -0.457585         1.41189        0.501655    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50260311     iterations=    12 aa      2.29764       -0.108532E-01   -0.781168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25738159     iterations=    24 aa      2.37615       -0.125189        -1.30141    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09092549     iterations=    11 aa     0.620682        -2.11962        -2.10543    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48538250     iterations=    10 aa     0.494471        -2.11606       -0.550745    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25827143     iterations=    10 aa     0.748628         2.27789       -0.696117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48538250     iterations=    21 aa      2.14920       -0.530507        0.727670    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48538250     iterations=     7 aa     0.854742        -1.96333       -0.341730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25812771     iterations=     6 aa      1.60293         1.72071         1.18111    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48538250     iterations=    15 aa      2.34889        0.485578         1.17898    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25827143     iterations=    11 aa    -0.848167         2.12793        0.140299E-02
guidesymopt> BEST orientation guidesym value     -20.74932991     for aa     -2.171292419        0.7575817949        0.3298940249     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9581797     RMS=    0.4968197081E-02
guidesymcheck> mean and sd:         0.4879263216        0.4344013902 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      22        2.0091106719        2.0091106719       -2.9259926151
      41        2.2816282192        2.2816282192       -3.3127936049
guidesymcheck> suggest replacing atom       41 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77342 E=     -119.5546090916 steps=   53 RMS= 0.72640E-02                               t=     4569.3
guidesymcheck> suggest replacing atom       22 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77343 E=     -120.3355608337 steps=   33 RMS= 0.74427E-02                               t=     4569.4
guidesymcheck> mean and sd:         0.4599878677        0.3589104458 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8055504238        2.3322362451       -3.0517672679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77344 E=    -120.223610278155     steps=  109 RMS= 0.65879E-02 Markov E=    -120.958179715378     t=     4569.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77345 E=    -120.783350776744     steps=  105 RMS= 0.75745E-02 Markov E=    -120.958179715378     t=     4569.5
guidesymopt> initial guidesym value for identity orientation=    -20.28877744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87591727    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39559417     iterations=     9 aa     0.486889        -1.15570       -0.789210E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44968016     iterations=     9 aa    -0.131456        0.203999E-01    -2.32901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44081481     iterations=    28 aa    -0.426799       -0.693290        0.933793    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47205584     iterations=    22 aa      2.09645        0.242095       -0.611703    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87591727     iterations=     9 aa    -0.160917        -1.02393        -1.95278    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89219305     iterations=    16 aa     -2.46148        0.518375       -0.966959    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26104157     iterations=     8 aa     -1.21969        0.693473       -0.948725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45735681     iterations=     9 aa      2.03655        0.448508E-01    0.904292    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42891151     iterations=     8 aa     -1.13968       -0.330363         1.82090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21075406     iterations=    10 aa      1.88702       -0.947711       -0.262136    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37579097     iterations=     9 aa      2.24161       -0.410830        -1.45474    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32321345     iterations=    13 aa      1.85214       -0.901747         1.61270    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09246321     iterations=    12 aa     -1.95574         1.75402        0.985795    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.89219305     iterations=    23 aa    -0.928885        -2.12150        0.370372    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44968016     iterations=    13 aa      3.07593       -0.313417       -0.145632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37579097     iterations=    11 aa      1.22488         1.49855       -0.149214    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87591727     iterations=    26 aa      2.69020         1.63580        -1.36388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47205584     iterations=    12 aa     -1.14133        0.750507        -2.09880    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44081481     iterations=    10 aa    -0.779783       -0.160328       -0.612264    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44968016     iterations=    25 aa     0.944872E-01     3.04846        0.806612E-01
guidesymopt> BEST orientation guidesym value     -20.89219305     for aa    -0.9288850534        -2.121501103        0.3703717043     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7833508     RMS=    0.7574521654E-02
guidesymcheck> mean and sd:         0.4747226927        0.4103816374 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.7651931534        1.7651931534       -3.9747977343
guidesymcheck> mean and sd:         0.4415491349        0.3451041166 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7651931534        3.3519507531       -3.1150433996
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77346 E=    -119.931788941019     steps=   89 RMS= 0.64789E-02 Markov E=    -120.783350776744     t=     4569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77347 E=    -120.175671871852     steps=   99 RMS= 0.65352E-02 Markov E=    -120.783350776744     t=     4569.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77348 E=    -120.783486610812     steps=   57 RMS= 0.58629E-02 Markov E=    -120.783350776744     t=     4569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77349 E=    -120.783509458660     steps=   66 RMS= 0.74367E-02 Markov E=    -120.783486610812     t=     4569.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77350 E=    -119.368380329504     steps=   95 RMS= 0.63073E-02 Markov E=    -120.783509458660     t=     4569.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77351 E=    -119.311361439456     steps=  143 RMS= 0.78938E-02 Markov E=    -120.783509458660     t=     4569.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77352 E=    -120.401418904237     steps=   96 RMS= 0.76829E-02 Markov E=    -120.783509458660     t=     4569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77353 E=    -119.668665357463     steps=   84 RMS= 0.61913E-02 Markov E=    -120.783509458660     t=     4569.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77354 E=    -120.181838983190     steps=   68 RMS= 0.62125E-02 Markov E=    -120.783509458660     t=     4570.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77355 E=    -119.546722872669     steps=  163 RMS= 0.76226E-02 Markov E=    -120.783509458660     t=     4570.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77356 E=    -119.415914692883     steps=  106 RMS= 0.63104E-02 Markov E=    -120.783509458660     t=     4570.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77357 E=    -120.783748514506     steps=   70 RMS= 0.54516E-02 Markov E=    -120.783509458660     t=     4570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77358 E=    -120.102919837388     steps=   86 RMS= 0.68843E-02 Markov E=    -120.783748514506     t=     4570.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77359 E=    -119.361672087041     steps=  102 RMS= 0.61500E-02 Markov E=    -120.783748514506     t=     4570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77360 E=    -120.317433778954     steps=   80 RMS= 0.67565E-02 Markov E=    -120.783748514506     t=     4570.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77361 E=    -119.448874432661     steps=  101 RMS= 0.56657E-02 Markov E=    -120.783748514506     t=     4570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77362 E=    -119.552838136793     steps=   72 RMS= 0.69491E-02 Markov E=    -120.783748514506     t=     4570.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77363 E=    -118.941551877389     steps=  103 RMS= 0.46732E-02 Markov E=    -120.783748514506     t=     4570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77364 E=    -120.783416269559     steps=   59 RMS= 0.79970E-02 Markov E=    -120.783748514506     t=     4570.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77365 E=    -120.483486293328     steps=   86 RMS= 0.56890E-02 Markov E=    -120.783416269559     t=     4570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77366 E=    -120.783391496043     steps=   50 RMS= 0.72330E-02 Markov E=    -120.783416269559     t=     4570.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77367 E=    -120.049861338585     steps=   84 RMS= 0.65880E-02 Markov E=    -120.783391496043     t=     4570.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77368 E=    -120.156800659543     steps=  164 RMS= 0.74647E-02 Markov E=    -120.783391496043     t=     4570.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77369 E=    -120.783116519272     steps=   62 RMS= 0.73357E-02 Markov E=    -120.783391496043     t=     4570.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77370 E=    -118.924389299362     steps=  116 RMS= 0.79461E-02 Markov E=    -120.783116519272     t=     4570.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77371 E=    -120.563749316029     steps=   99 RMS= 0.73804E-02 Markov E=    -120.783116519272     t=     4570.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77372 E=    -120.783291450921     steps=   90 RMS= 0.65141E-02 Markov E=    -120.783116519272     t=     4571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77373 E=    -119.071316337050     steps=  116 RMS= 0.74383E-02 Markov E=    -120.783291450921     t=     4571.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77374 E=    -120.967783243572     steps=  135 RMS= 0.68525E-02 Markov E=    -120.783291450921     t=     4571.1
guidesymopt> initial guidesym value for identity orientation=    -20.27379365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55894372    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03480429     iterations=    11 aa    -0.243788         2.40450        -1.36325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32751956     iterations=     9 aa      2.11641       -0.159191         1.51314    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91319445     iterations=    13 aa      1.07815       -0.361767        -1.94122    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34059614     iterations=    13 aa     -1.12128       -0.718730       -0.608467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09573288     iterations=     9 aa     0.930059        -2.09105        -1.90903    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26085867     iterations=    12 aa      2.26643         1.46152         1.66040    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20416248     iterations=     6 aa      2.64892       -0.413791E-01    -1.02618    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35822475     iterations=    12 aa    -0.953284        -1.59982         1.89404    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36892530     iterations=     6 aa      1.54821        -1.44781         2.05975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65748428     iterations=    19 aa    -0.796595       -0.124062       -0.940805    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60564747     iterations=    15 aa     -1.34794         1.59483        0.348972    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32751956     iterations=    12 aa    -0.788286        -1.78474        -1.08397    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76801441     iterations=     8 aa      1.08033         2.32328        -1.18432    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91319445     iterations=    14 aa    -0.502108         1.11594         2.26794    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41207269     iterations=    11 aa     -1.04397         2.49542       -0.569590    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76801441     iterations=    17 aa    -0.185937        -1.04517        -1.73876    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60564747     iterations=     7 aa     -2.16767        0.613864         1.03011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55894372     iterations=    10 aa     0.310455        -1.37278         1.93322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13000504     iterations=     8 aa    -0.838468E-01     1.10869        -1.73246    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36334390     iterations=    27 aa     0.606685E-01    0.384625E-01    -1.77437    
guidesymopt> BEST orientation guidesym value     -20.91319445     for aa    -0.5021081781         1.115938375         2.267936545     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9677832     RMS=    0.6852480037E-02
guidesymcheck> mean and sd:         0.4488502451        0.3005034690 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4574003649        0.3233479256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77375 E=    -120.687562870651     steps=  168 RMS= 0.59814E-02 Markov E=    -120.967783243572     t=     4571.3
guidesymopt> initial guidesym value for identity orientation=    -20.47966591    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01238365    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72060029     iterations=    11 aa    -0.960017        0.389303        0.142340    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91897778     iterations=     8 aa      1.00638       -0.687695E-01     1.33284    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09429423     iterations=    11 aa     0.754655E-01   -0.874279         1.84250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91897778     iterations=    12 aa      1.06802        0.622068         2.39066    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.21799068     iterations=    11 aa      1.13479        -2.34244         1.28180    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72757410     iterations=     9 aa     0.695475         2.05970         1.93427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72757410     iterations=     9 aa     -1.39406       -0.667906        0.965032    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21799068     iterations=    10 aa      1.06607       -0.380429        -1.93486    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39875803     iterations=    12 aa     0.174627        0.279500         1.63438    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82059062     iterations=    15 aa     -1.79770        -1.86543         1.35986    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91897778     iterations=    21 aa      1.05334        0.129736         1.67835    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.21799068     iterations=     7 aa    -0.498666         1.12381         2.30062    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21799068     iterations=    13 aa      1.04510       -0.654346        -2.31199    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.09429423     iterations=    10 aa      1.06843        -2.98948        -1.17898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26978108     iterations=    12 aa     -2.55819       -0.968769E-01    -1.52862    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.01238365     iterations=    11 aa      2.31977        0.156284       -0.707707    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59863349     iterations=    14 aa    -0.155102        -3.03435        0.142047E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73203416     iterations=    10 aa      1.15588        -1.73140       -0.363862E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63164498     iterations=    10 aa      1.63183         1.88489        -1.26529    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.21799068     iterations=    14 aa     -1.78002        -1.29180       -0.100974    
guidesymopt> BEST orientation guidesym value     -21.21799068     for aa      1.045104803       -0.6543463219        -2.311993159     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6875629     RMS=    0.5981431543E-02
guidesymcheck> mean and sd:         0.4030932634        0.2867941573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.2896059413        1.2896059413       -3.6159596024
guidesymcheck> mean and sd:         0.4005996474        0.2958908888 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.5404933827        2.6254324252       -3.7208583800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77376 E=    -119.727681881992     steps=  107 RMS= 0.60048E-02 Markov E=    -120.687562870651     t=     4571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77377 E=    -120.117388391929     steps=  130 RMS= 0.74967E-02 Markov E=    -120.687562870651     t=     4571.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77378 E=    -120.991038689727     steps=   97 RMS= 0.73310E-02 Markov E=    -120.687562870651     t=     4571.5
guidesymopt> initial guidesym value for identity orientation=    -20.38480568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61270869    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.53293690     iterations=    20 aa     0.243290        -2.49565        0.915245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29834957     iterations=     7 aa     -1.45458        -2.28922        0.872529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54136095     iterations=    16 aa    -0.793198         2.10608       -0.586584    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32119384     iterations=     7 aa      1.58097         1.52557       -0.891831    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.53293690     iterations=    11 aa    -0.733895        -2.25149        0.548864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.95961829     iterations=    16 aa    -0.829684        0.142756        -1.62095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44821516     iterations=     9 aa     -1.57837         2.71513        0.321682    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.53293690     iterations=    11 aa     -2.03131        -1.10485       -0.215930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97706757     iterations=    14 aa      1.71420       -0.986894        0.224780    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47370913     iterations=    12 aa      1.83451         1.74414        -1.28045    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92112176     iterations=    15 aa    -0.925931         1.00505        -2.77720    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43234949     iterations=    12 aa      2.19294       -0.646593E-01    -2.33073    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47370913     iterations=    14 aa      1.25842        0.145279         2.25249    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24380616     iterations=    14 aa      2.78336        0.395623        0.568269    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.53293690     iterations=    13 aa     -1.48794        -1.76474        0.165175    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.95961829     iterations=     8 aa    -0.836282        0.228885        -1.80191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46489327     iterations=    11 aa     -2.19414        0.480700         1.06253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.97706757     iterations=    14 aa    -0.667772E-01    -2.16825        -1.13213    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60482382     iterations=    10 aa     -1.86814         1.28911        0.237448    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44550321     iterations=     8 aa     -1.43896       -0.225717        0.608663    
guidesymopt> BEST orientation guidesym value     -21.53293690     for aa    -0.7338945049        -2.251489462        0.5488639857     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9910387     RMS=    0.7330986895E-02
guidesymcheck> mean and sd:         0.3833028366        0.3405458595 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4063759020        0.3953495445 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.8764688560        3.1281760235       -3.4904863932
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77379 E=    -120.872468488962     steps=  109 RMS= 0.75854E-02 Markov E=    -120.991038689727     t=     4571.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77380 E=    -120.848271495035     steps=  138 RMS= 0.78123E-02 Markov E=    -120.991038689727     t=     4571.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77381 E=    -121.205574173476     steps=  140 RMS= 0.77545E-02 Markov E=    -120.991038689727     t=     4571.7
guidesymopt> initial guidesym value for identity orientation=    -20.16292714    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87178121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65912964     iterations=    17 aa      2.21645       -0.343330       -0.893820    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21278248     iterations=     9 aa     0.574244E-01     1.32826        0.720707    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52411774     iterations=    13 aa    -0.219079        0.274708        -2.84495    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87178121     iterations=    12 aa      2.13732        0.740898         1.19438    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.87178121     iterations=    21 aa     -1.14730        0.197087        0.881421    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41403583     iterations=    23 aa     0.370405         1.84013         1.92471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60235188     iterations=    10 aa     -2.40581        0.202193E-01    0.937829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23650236     iterations=     7 aa    -0.789896        -1.36821         2.04049    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65912964     iterations=    18 aa    -0.160425        -1.14057         1.46403    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65912964     iterations=    23 aa     0.380171        -1.27497         2.20381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25384052     iterations=    13 aa     -1.66445         1.47126         1.84050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60235188     iterations=    10 aa     0.154701       -0.946848       -0.923438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62166844     iterations=    15 aa     0.560870        -1.41605         2.06774    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.42077336     iterations=    10 aa     -2.38993       -0.146765       -0.674737    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.42077336     iterations=    17 aa     -2.31026       -0.467675       -0.543295    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60235188     iterations=    10 aa    -0.568199        -1.00597        -2.14496    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60235188     iterations=    10 aa     -2.30713        0.405303        0.781665    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62166844     iterations=    13 aa     -1.34859        0.231486        -1.54737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41403583     iterations=    14 aa    -0.689136E-01     2.06050         2.21390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71497206     iterations=    15 aa     -1.02178        0.446595        0.965898    
guidesymopt> BEST orientation guidesym value     -21.42077336     for aa     -2.389934980       -0.1467654699       -0.6747366718     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2055742     RMS=    0.7754471178E-02
guidesymcheck> mean and sd:         0.3655652057        0.2949144070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3759721997        0.3138363209 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77382 E=    -121.145894287521     steps=  101 RMS= 0.78848E-02 Markov E=    -121.205574173476     t=     4571.8
guidesymopt> initial guidesym value for identity orientation=    -20.22913837    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37777651    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37777651     iterations=    12 aa      2.95991        0.474929       -0.628400E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23510871     iterations=    20 aa     0.338230         1.90902        -2.54172    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31966482     iterations=    10 aa     -2.80313       -0.463165        0.616789    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37475733     iterations=     7 aa     0.848511        -1.58414        -1.81790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17473346     iterations=    20 aa     -2.08384        -2.27984       -0.723672    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64380984     iterations=    19 aa      1.54296        -1.19129         3.10286    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53053176     iterations=     8 aa      2.83629         1.12945        -1.04235    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.41680877     iterations=    15 aa    -0.727213E-01    0.963205         1.69701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59423337     iterations=    10 aa    -0.666829       -0.482319       -0.645599E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.41680877     iterations=     9 aa     0.718662        0.451375       -0.330103    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64380984     iterations=     9 aa      1.46706         1.45923        0.216319    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37475733     iterations=    13 aa      1.47401       -0.199333       -0.365178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37475733     iterations=     7 aa    -0.834326         1.87075        -1.76470    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17473346     iterations=    10 aa      1.88702        -1.90657       -0.737523E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41680877     iterations=    13 aa    -0.123171        -2.43000        0.771649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61250758     iterations=     9 aa     0.314230         2.34671       -0.861232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64380984     iterations=     8 aa    -0.487902         2.34625         1.32100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16463145     iterations=    11 aa     -2.06701        -1.32310       -0.916759    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13685201     iterations=    12 aa     0.969721E-01    0.297576        0.198751    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51132347     iterations=    10 aa     -2.07667        0.746774        0.322276    
guidesymopt> BEST orientation guidesym value     -21.41680877     for aa    -0.1231711332        -2.430000222        0.7716488894     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1458943     RMS=    0.7884751446E-02
guidesymcheck> mean and sd:         0.3546024013        0.2721085366 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4008749532        0.3660919413 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6389961420        1.8594315406       -3.3616306232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77383 E=    -120.561555719170     steps=   82 RMS= 0.56928E-02 Markov E=    -121.145894287521     t=     4571.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77384 E=    -120.317070943527     steps=   75 RMS= 0.59349E-02 Markov E=    -121.145894287521     t=     4572.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77385 E=    -121.146909514243     steps=   55 RMS= 0.62322E-02 Markov E=    -121.145894287521     t=     4572.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77386 E=    -121.145965879313     steps=   81 RMS= 0.77181E-02 Markov E=    -121.146909514243     t=     4572.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77387 E=    -119.900016220831     steps=   79 RMS= 0.62522E-02 Markov E=    -121.145965879313     t=     4572.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77388 E=    -120.665273684691     steps=  123 RMS= 0.74826E-02 Markov E=    -121.145965879313     t=     4572.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77389 E=    -120.748356213476     steps=   59 RMS= 0.68796E-02 Markov E=    -121.145965879313     t=     4572.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77390 E=    -120.280707423862     steps=   89 RMS= 0.66394E-02 Markov E=    -121.145965879313     t=     4572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77391 E=    -121.146746706402     steps=   82 RMS= 0.78971E-02 Markov E=    -121.145965879313     t=     4572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77392 E=    -121.146508861760     steps=   67 RMS= 0.70560E-02 Markov E=    -121.146746706402     t=     4572.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77393 E=    -121.189120350925     steps=   60 RMS= 0.76594E-02 Markov E=    -121.146508861760     t=     4572.4
guidesymopt> initial guidesym value for identity orientation=    -20.52218136    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57933032    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52744850     iterations=    12 aa     0.239430        0.846191         1.07986    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21833350     iterations=     8 aa    -0.145424         1.99150        0.600154    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46159956     iterations=    12 aa     -1.54944        0.768843       -0.817425    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77885958     iterations=     7 aa     -1.23899       -0.544026         2.36559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68628688     iterations=    16 aa     0.476519        -1.32781         2.25562    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69583814     iterations=    11 aa     0.883090       -0.674962        0.823844    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75775500     iterations=    11 aa     0.987483         1.21253         2.98866    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26112282     iterations=    11 aa     -1.00550        -2.76107       -0.744911    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.52744850     iterations=     9 aa     -1.16221        -2.02071        0.333586    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.52744850     iterations=    21 aa     -1.75336        -1.50027       -0.124083E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68628688     iterations=    10 aa     0.120073        -1.27629         1.83841    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13101456     iterations=     9 aa     -1.85801       -0.528113E-01    -2.65106    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69583814     iterations=    16 aa     -2.40733        -1.26166         1.62162    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68628688     iterations=    19 aa     -1.16830        0.116849        -1.29732    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44307190     iterations=     9 aa     0.359541         1.11127        -2.49020    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77885958     iterations=    17 aa     0.929620        -1.92347       -0.238499    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57933032     iterations=     8 aa      3.00793       -0.209733       -0.110708    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13101456     iterations=     9 aa    -0.600632         1.83659        0.306958    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75775500     iterations=    20 aa     0.862686         2.32134        -1.15229    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57933032     iterations=    12 aa    -0.158290        -3.20205       -0.202018    
guidesymopt> BEST orientation guidesym value     -21.52744850     for aa     -1.162209425        -2.020707340        0.3335863194     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1891204     RMS=    0.7659443273E-02
guidesymcheck> mean and sd:         0.3481156509        0.2944308287 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3849006013        0.3603651074 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.4849192286        1.8236671188       -3.3469640332
       3        1.5392776799        2.2859278401       -2.5718502724
guidesymcheck> suggest replacing atom        3 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77394 E=     -121.3056623743 steps=  109 RMS= 0.42167E-02                               t=     4572.5
guidesymcheck> suggest replacing atom       41 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77395 E=     -119.7270858656 steps=   69 RMS= 0.61320E-02                               t=     4572.5
guidesymcheck> new minimum improves the energy from     -121.1891204     to     -121.3056624    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77396 E=    -119.373415268374     steps=   83 RMS= 0.73987E-02 Markov E=    -121.305662374313     t=     4572.6
guidesymopt> initial guidesym value for identity orientation=    -20.33754432    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33758619    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.35195402     iterations=    11 aa     0.834795        0.288331       -0.754775    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64377910     iterations=     5 aa      1.32893        -1.52761       -0.201700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64377910     iterations=    18 aa     -1.63686        -2.06674        -1.65723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27771787     iterations=     7 aa    -0.643371       -0.664790        -2.45970    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33696859     iterations=    14 aa     0.796622         2.89945       -0.694455    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22565357     iterations=     7 aa     -1.90730       -0.790997        -1.71172    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50864361     iterations=    17 aa     -1.65609         1.47884        0.197084    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.35195402     iterations=    11 aa     0.667755E-01    -2.44651        0.853144    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.35195402     iterations=    13 aa    -0.508121E-01    -2.42845        0.810773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19042017     iterations=     7 aa      1.83687         1.84309         1.13605    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40532554     iterations=    10 aa     -2.15986        -1.80821        -1.34846    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.35195402     iterations=    12 aa    -0.983377        -2.09629        0.410464    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20937168     iterations=    11 aa     0.941364        -2.47169         1.74472    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.35195402     iterations=    17 aa    -0.220252         1.00683         1.94815    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15340802     iterations=    14 aa     0.678817         1.39772         2.15000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63736954     iterations=    13 aa      2.31948       -0.143925       -0.863743    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22565357     iterations=     7 aa     -1.72741       -0.982184        -1.56010    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22565357     iterations=    13 aa      2.00851       -0.569360         1.75076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14236651     iterations=    13 aa     0.274908         1.42912       -0.228971E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64377910     iterations=     8 aa    -0.715032        0.873420       -0.337321    
guidesymopt> BEST orientation guidesym value     -21.35195402     for aa    -0.2202517001         1.006831384         1.948147273     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3056624     RMS=    0.7398675263E-02
guidesymcheck> mean and sd:         0.4181619860        0.4029135069 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3809347933        0.3401975160 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77397 E=    -119.173421320758     steps=   83 RMS= 0.66098E-02 Markov E=    -121.305662374313     t=     4572.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77398 E=    -120.479836571929     steps=   79 RMS= 0.69901E-02 Markov E=    -121.305662374313     t=     4572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77399 E=    -120.144579995594     steps=  114 RMS= 0.49003E-02 Markov E=    -121.305662374313     t=     4572.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77400 E=    -121.568754649492     steps=   75 RMS= 0.55567E-02 Markov E=    -121.305662374313     t=     4572.8
guidesymopt> initial guidesym value for identity orientation=    -20.35628908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61180460    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.95382561     iterations=    24 aa      1.36463         1.70238        0.189902    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26464263     iterations=    16 aa     -2.38493       -0.179771       -0.643791    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17372082     iterations=     6 aa      2.80507        0.494430        0.582977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61180460     iterations=    14 aa     -2.61711         1.79205        0.232163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62603347     iterations=    17 aa     -1.94999       -0.503327       -0.800573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32742085     iterations=    11 aa     0.426931         1.27037        -1.55509    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17729575     iterations=    11 aa     -1.07585         1.60928         1.51981    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38017544     iterations=    13 aa     0.974165         2.28996        -1.09083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29220950     iterations=    15 aa     -1.13355        -1.15206         1.73949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23077554     iterations=     9 aa     -2.61887       -0.107614        0.336369    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26464263     iterations=    10 aa     0.949650       -0.466152        -2.18308    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72999687     iterations=    13 aa      1.24864        -1.63427       -0.363613    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61180460     iterations=     6 aa    -0.171820        0.901855E-01    -2.38289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.95382561     iterations=    12 aa     -1.34830         2.26485         1.35713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61180460     iterations=    12 aa    -0.119112       -0.931767E-01   -0.939647E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26163120     iterations=     7 aa     0.320732E-01   -0.508100        -1.27170    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36586663     iterations=    13 aa     -1.83611         1.54409        0.533043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32742085     iterations=    15 aa    -0.751319        0.919411        0.198437    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89440814     iterations=    11 aa     0.337287        0.149331        0.786908    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.26464263     iterations=     7 aa     0.407261        0.755949        0.668758    
guidesymopt> BEST orientation guidesym value     -21.26464263     for aa     -2.384928811       -0.1797707006       -0.6437910768     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5687546     RMS=    0.5556743437E-02
guidesymcheck> mean and sd:         0.3976233272        0.3428582969 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.8360376937        1.8360376937       -3.5729620058
guidesymcheck> mean and sd:         0.4020878449        0.3411591098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77401 E=    -121.568184968557     steps=   51 RMS= 0.51919E-02 Markov E=    -121.568754649492     t=     4572.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77402 E=    -121.343276300513     steps=   70 RMS= 0.69694E-02 Markov E=    -121.568184968557     t=     4572.9
guidesymopt> initial guidesym value for identity orientation=    -20.42801208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84197490    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84197490     iterations=     9 aa    -0.960062         2.30838         1.25380    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84197490     iterations=    12 aa      1.54515       -0.886503         3.17727    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.31696280     iterations=    17 aa      1.50942        -2.33912         1.21376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21073211     iterations=    15 aa     0.218218        -2.34273        -1.46759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46469360     iterations=    11 aa     0.756247        0.510956        -3.08643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84197490     iterations=    16 aa      2.28631        0.228425E-01   -0.842599    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33446526     iterations=     8 aa    -0.397101        0.397923        -2.00374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76584052     iterations=     8 aa      2.00704       -0.925127        0.372240    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.56783014     iterations=     7 aa    -0.181804       -0.822350       -0.999477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00383980     iterations=     8 aa      1.52039       -0.286302         2.35487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60689165     iterations=    13 aa     0.877637       -0.409601        0.862082    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84197490     iterations=     7 aa      2.00488        -1.82584        -1.45556    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84197490     iterations=    22 aa    -0.727964       -0.666877       -0.421051E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48880898     iterations=     9 aa     -1.06104         1.26819         1.54349    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.31696280     iterations=    10 aa     -2.30419         1.29976        -1.09122    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.31696280     iterations=    19 aa     0.500519        0.668667        0.423571    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80567812     iterations=     9 aa     0.190527       -0.212025         2.78563    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56014792     iterations=     9 aa     0.754760         1.88514       -0.960465    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32099708     iterations=    17 aa     -1.62278        0.476264       -0.552318    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80567812     iterations=     9 aa      2.33808         1.79221       -0.733815E-01
guidesymopt> BEST orientation guidesym value     -21.31696280     for aa      1.509423708        -2.339124626         1.213756032     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3432763     RMS=    0.6969396546E-02
guidesymcheck> mean and sd:         0.3877138012        0.3201417042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5710457710        1.5710457710       -3.6510895111
guidesymcheck> mean and sd:         0.3918479480        0.3372704333 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5424959307        2.6553915264       -3.4892099966
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77403 E=    -120.357706091716     steps=   93 RMS= 0.60024E-02 Markov E=    -121.343276300513     t=     4573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77404 E=    -120.753574444158     steps=   97 RMS= 0.53891E-02 Markov E=    -121.343276300513     t=     4573.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77405 E=    -121.573322268489     steps=   78 RMS= 0.47948E-02 Markov E=    -121.343276300513     t=     4573.1
guidesymopt> initial guidesym value for identity orientation=    -20.29662594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66464899    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20573142     iterations=    17 aa    -0.601463        -2.25942        0.410556E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50595245     iterations=     8 aa     0.848390       -0.795431        0.636189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02374761     iterations=    10 aa     -1.65428        -1.04531        0.267405    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16061542     iterations=     6 aa      1.46706       -0.197539       -0.433689E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32313395     iterations=     9 aa     0.722618        -1.71465         1.52651    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20992815     iterations=    16 aa     0.997239        -1.69940        0.220552    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69264976     iterations=    17 aa     -1.01782        0.268854        0.525732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67726738     iterations=     8 aa     -1.09023       -0.329861       -0.760518    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.69264976     iterations=     9 aa     0.677075         1.33389        -2.60714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63908069     iterations=    13 aa    -0.939707        0.259639        0.888149    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98137878     iterations=    19 aa     -1.10556        0.207544E-01     2.62844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16061542     iterations=     9 aa     0.957937         1.47771         1.72097    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19300576     iterations=    12 aa    -0.369376E-01    0.942779         1.67633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47459779     iterations=    12 aa      1.41872         1.53078        0.808907    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92761758     iterations=    10 aa      1.90966        0.345582         1.59447    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66464899     iterations=     9 aa     -1.31076         2.73376        0.283716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71425694     iterations=    11 aa     -1.11734        0.587572        -2.26278    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.19300576     iterations=     8 aa     -2.44894        0.290839       -0.801383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24720260     iterations=    17 aa     0.838019        -1.65188         1.08826    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98137878     iterations=     8 aa     -1.02368        0.159107         2.38735    
guidesymopt> BEST orientation guidesym value     -21.19300576     for aa    -0.3693755058E-01    0.9427794734         1.676332726     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5733223     RMS=    0.4794771888E-02
guidesymcheck> mean and sd:         0.4101190961        0.3511442828 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5435481101        1.5435481101       -3.4652741555
guidesymcheck> mean and sd:         0.3956816803        0.3393688876 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.7541267420        1.9981545876       -3.6488243267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77406 E=    -121.516047989698     steps=   78 RMS= 0.60813E-02 Markov E=    -121.573322268489     t=     4573.2
guidesymopt> initial guidesym value for identity orientation=    -20.28706412    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53809490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31351263     iterations=    14 aa    -0.976568         1.72410        -1.68332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28951003     iterations=    16 aa      1.38459        -1.42459        0.326554    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63749174     iterations=    17 aa     0.620816        -2.09234       -0.843430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53809490     iterations=    10 aa      2.79522         1.15412       -0.954545E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.64265732     iterations=    18 aa     -3.26954        0.720505         1.46890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53809490     iterations=    10 aa      1.91687         2.32017       -0.180250E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11145978     iterations=    14 aa    -0.939155         2.40827        -1.77337    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41130977     iterations=     8 aa    -0.706568        -1.26282        -2.41992    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21438748     iterations=     9 aa     -1.62066         1.31417         2.21816    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17930832     iterations=    13 aa      2.37137         1.33095        0.750220    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01588686     iterations=     8 aa    -0.124800        -1.26595        -2.61991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53809490     iterations=     8 aa      1.33498         2.70056        0.439133E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28951003     iterations=    10 aa     0.503292         1.22870        -1.58227    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.24112145     iterations=    13 aa     0.459340        0.718584        0.517891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28951003     iterations=     9 aa    -0.310198         1.13955       -0.449070    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63749174     iterations=    10 aa     0.166755        -2.26169        -1.07595    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28951003     iterations=     7 aa      1.90972       -0.804309        0.832316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41130977     iterations=    18 aa     -1.73605         1.14939        0.137134    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25812427     iterations=     8 aa    -0.232673         1.40480        0.887085    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.24112145     iterations=    13 aa     -1.34980        -1.87402        0.226044    
guidesymopt> BEST orientation guidesym value     -21.24112145     for aa     0.4593399512        0.7185839885        0.5178905189     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5160480     RMS=    0.6081254002E-02
guidesymcheck> mean and sd:         0.4149997497        0.3677061468 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4036975022        0.3513759517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.6544041955        1.9118506076       -3.6185756267
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77407 E=    -121.395948755725     steps=   56 RMS= 0.63885E-02 Markov E=    -121.516047989698     t=     4573.2
guidesymopt> initial guidesym value for identity orientation=    -20.27426061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62538209    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63490603     iterations=     7 aa     0.936368        0.135992         2.44672    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32068663     iterations=     6 aa     0.889105        0.230599E-01    -1.30818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51395043     iterations=    10 aa     -2.16704        -1.90374         1.38235    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13307907     iterations=     8 aa    -0.957539        0.992019        -1.02542    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.32068663     iterations=    10 aa     0.877825       -0.778384        -2.66976    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62538209     iterations=    21 aa     -1.01851        0.400149        0.477268    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62498850     iterations=    18 aa     0.666798        -2.10482       -0.815879    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30722225     iterations=    15 aa     0.707846        -1.52350        0.516635    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32068663     iterations=    15 aa     0.438037        0.709755        0.556906    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46209484     iterations=    11 aa      1.82502         1.66567        -1.45939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46209484     iterations=     8 aa     0.116810        -1.11537       -0.667556    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32068663     iterations=     7 aa     -2.43358        0.263304E-02   -0.702581    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15245633     iterations=    13 aa    -0.198570        0.619209        -1.38778    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51395043     iterations=    13 aa    -0.499168         2.23314       -0.463125    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59204810     iterations=     8 aa      2.75579         1.10182       -0.158313    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05980155     iterations=     9 aa     0.591924       -0.656035E-01    0.495338    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.32068663     iterations=    11 aa     0.785078        0.297847       -0.677779    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95894651     iterations=    11 aa     0.347816        0.220092        0.995462    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59204810     iterations=     9 aa     -3.17346       -0.874534        0.205642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76693164     iterations=    18 aa     0.532523        -1.28195         2.12430    
guidesymopt> BEST orientation guidesym value     -21.32068663     for aa     -2.433578956        0.2633044288E-02   -0.7025814546     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3959488     RMS=    0.6388485206E-02
guidesymcheck> mean and sd:         0.4076509914        0.3591653408 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.5248128276        1.5248128276       -3.6241058829
guidesymcheck> mean and sd:         0.4113649676        0.3685229472 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77408 E=    -118.559329501615     steps=  130 RMS= 0.76301E-02 Markov E=    -121.395948755725     t=     4573.4
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77409 E=    -121.394864407290     steps=   80 RMS= 0.61403E-02 Markov E=    -121.395948755725     t=     4573.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77410 E=    -120.580882729934     steps=   82 RMS= 0.61516E-02 Markov E=    -121.394864407290     t=     4573.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77411 E=    -119.916729923841     steps=  122 RMS= 0.73990E-02 Markov E=    -121.394864407290     t=     4573.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77412 E=    -120.924290399218     steps=   79 RMS= 0.60978E-02 Markov E=    -121.394864407290     t=     4573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77413 E=    -119.808868186990     steps=   93 RMS= 0.65613E-02 Markov E=    -121.394864407290     t=     4573.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77414 E=    -120.055772623438     steps=  162 RMS= 0.63509E-02 Markov E=    -121.394864407290     t=     4573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77415 E=    -119.388647923214     steps=   78 RMS= 0.61995E-02 Markov E=    -121.394864407290     t=     4573.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77416 E=    -121.422473760034     steps=   90 RMS= 0.37546E-02 Markov E=    -121.394864407290     t=     4573.8
guidesymopt> initial guidesym value for identity orientation=    -20.26428998    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79451330    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23017041     iterations=     5 aa     0.158430         1.68845         2.31526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23017041     iterations=     8 aa      1.19398        0.413099        0.447752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46951487     iterations=    10 aa    -0.247638        0.933832E-01    -2.48780    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79451330     iterations=    16 aa     0.499228         1.31348        -2.33310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06142344     iterations=     7 aa    -0.843762        0.321377         2.04399    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79451330     iterations=    19 aa     0.639078        -2.09250       -0.792722    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41696295     iterations=    12 aa     0.331564        -1.11159       -0.591243    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41696295     iterations=    11 aa     -1.80222        0.973969        0.574372    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55695190     iterations=     8 aa     -1.64215        -2.24811         1.60655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06142344     iterations=     7 aa     0.825404        -2.26275        0.208681    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79451330     iterations=    19 aa     -1.71684        -2.17174        -1.61523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48629539     iterations=    12 aa     -1.13697       -0.326610        -1.30196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22033050     iterations=    11 aa     -1.92082       -0.168259        0.291689    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.79451330     iterations=    31 aa     0.398095         3.18358         1.66236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03520613     iterations=    13 aa     -2.95460       -0.610580E-02   -0.486155    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.79451330     iterations=    27 aa      1.26213         1.24289        -2.97708    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12149088     iterations=     8 aa    -0.494159        -1.71235         1.44083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72660272     iterations=    18 aa     0.527269        -1.09323         2.27887    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28774161     iterations=    10 aa     -1.13544        0.366408E-01   -0.709532    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35926822     iterations=     6 aa      1.80419        0.710146        -2.00061    
guidesymopt> BEST orientation guidesym value     -20.79451330     for aa     0.3980948145         3.183579382         1.662355413     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4224738     RMS=    0.3754633433E-02
guidesymcheck> mean and sd:         0.4734022741        0.3680929919 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.6462042599        1.6462042599       -3.7425801675
guidesymcheck> mean and sd:         0.4894458762        0.3961946115 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7802734223        3.0647724866       -3.5277209401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77417 E=    -121.060968925895     steps=   89 RMS= 0.73788E-02 Markov E=    -121.422473760034     t=     4573.9
guidesymopt> initial guidesym value for identity orientation=    -20.48808685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80336021    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59429311     iterations=    11 aa     -1.87644        0.330552         1.89717    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68333185     iterations=     8 aa     0.181341         2.08268        0.531313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60242017     iterations=    22 aa     -1.04378         1.93818       -0.214758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59429311     iterations=    23 aa    -0.594150        -1.56457       -0.771801    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51333344     iterations=    12 aa      1.67663         2.54352       -0.308061E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32716380     iterations=    11 aa     0.329351         1.56663        0.754645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68446945     iterations=    14 aa     0.223595        -1.29776         1.79789    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68333185     iterations=    12 aa     -2.66290        0.982897         1.70538    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80336021     iterations=    11 aa    -0.989141       -0.136237        -1.17058    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33618891     iterations=     8 aa     -1.03009         1.57056        -1.52563    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84436323     iterations=    14 aa     -1.70081        -1.56055       -0.442796E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84436323     iterations=    20 aa     0.257951        0.825979        0.906423    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05905227     iterations=    12 aa    -0.207178E-01    -2.31606        -1.11763    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80336021     iterations=    15 aa    -0.463327       -0.828328        0.534645    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51333344     iterations=    16 aa    -0.237032E-01   -0.944942E-01    0.254799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51333344     iterations=    23 aa     0.518985E-01   -0.973769E-01     1.72438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51618051     iterations=    15 aa      2.34885        -2.12496       -0.425791E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51618051     iterations=    13 aa      1.87239         2.48602       -0.367168E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80336021     iterations=     7 aa      1.92728         1.10023       -0.281117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06730158     iterations=     8 aa      1.58679        -1.55167         1.27099    
guidesymopt> BEST orientation guidesym value     -21.05905227     for aa    -0.2071775519E-01    -2.316064424        -1.117633262     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0609689     RMS=    0.7378770506E-02
guidesymcheck> mean and sd:         0.4612215680        0.3622863291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5629127321        1.5629127321       -3.4832437955
guidesymcheck> mean and sd:         0.4405428409        0.3524759440 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5769722661        3.1398849982       -3.4832437955
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77418 E=    -121.061787056385     steps=   98 RMS= 0.66985E-02 Markov E=    -121.060968925895     t=     4574.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77419 E=    -120.290495405988     steps=   88 RMS= 0.71588E-02 Markov E=    -121.061787056385     t=     4574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77420 E=    -121.061851688392     steps=   64 RMS= 0.75563E-02 Markov E=    -121.061787056385     t=     4574.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77421 E=    -120.517467888434     steps=   74 RMS= 0.54698E-02 Markov E=    -121.061851688392     t=     4574.1
guidesymopt> initial guidesym value for identity orientation=    -20.59176513    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77044206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45784231     iterations=     6 aa    -0.584366        -1.07784         1.39811    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59623720     iterations=    11 aa    -0.938775E-02   -0.104076E-01    -2.46436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67609597     iterations=     7 aa      2.19019        0.270188        -1.08764    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61886718     iterations=    12 aa     -1.96629        -1.62942        -1.49708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72336242     iterations=     8 aa      1.91263        0.611955        -2.08257    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44673943     iterations=     8 aa    -0.425290        -2.84715        0.189171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54067628     iterations=    14 aa      1.36557       -0.756361E-01     1.77853    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78055604     iterations=     9 aa     -2.14452       -0.769988         1.07554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53411695     iterations=    13 aa     0.891418         1.53009         1.59147    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01383786     iterations=    14 aa      1.96767       -0.712611        0.311066    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48268628     iterations=    10 aa     -1.88883        0.232934        0.836631E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44800737     iterations=    11 aa     0.902494        -2.30499        -1.66667    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54067628     iterations=    10 aa     0.105178        -1.18695       -0.710227    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44079552     iterations=     9 aa     -1.09300         1.64353         1.88165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67609597     iterations=     9 aa      1.22702       -0.986684         2.47320    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.94029714     iterations=     7 aa     -1.82724         2.10815         1.35989    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44079552     iterations=    14 aa    -0.368731        -1.57033        0.714794    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93180244     iterations=    26 aa      2.45366       -0.821133       -0.975473    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44079552     iterations=    13 aa    -0.927538        -1.26432        0.866739E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67609597     iterations=    17 aa     -1.11252       -0.446858        -1.12684    
guidesymopt> BEST orientation guidesym value     -21.01383786     for aa      1.967667705       -0.7126108485        0.3110658014     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5174679     RMS=    0.5469822811E-02
guidesymcheck> mean and sd:         0.4753110229        0.3856098534 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4577322124        0.3697968480 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.7228182495        3.1224556791       -3.4302301182
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77422 E=    -120.312579716400     steps=   76 RMS= 0.74472E-02 Markov E=    -120.517467888434     t=     4574.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77423 E=    -120.343562628334     steps=   96 RMS= 0.59332E-02 Markov E=    -120.517467888434     t=     4574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77424 E=    -119.896216586621     steps=  103 RMS= 0.78142E-02 Markov E=    -120.517467888434     t=     4574.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77425 E=    -120.385436546529     steps=   83 RMS= 0.66012E-02 Markov E=    -120.517467888434     t=     4574.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77426 E=    -120.249428583406     steps=  115 RMS= 0.76805E-02 Markov E=    -120.517467888434     t=     4574.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77427 E=    -120.984744134117     steps=   96 RMS= 0.67839E-02 Markov E=    -120.517467888434     t=     4574.5
guidesymopt> initial guidesym value for identity orientation=    -20.50493750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50931164    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.76877551     iterations=     7 aa    -0.989612        -2.34125        -1.46297    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81652641     iterations=    15 aa     -1.15682         1.04424         2.79862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74477236     iterations=    10 aa      2.45516        0.146337       -0.629016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42864950     iterations=    11 aa     -2.19252        -1.03420         1.19630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34815472     iterations=     5 aa      1.05997        -1.31082        -1.41283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34145702     iterations=    10 aa      1.75490       -0.124715         2.03412    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50502242     iterations=    10 aa    -0.939405       -0.334941         2.26922    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34823168     iterations=    12 aa      2.17722       -0.329955       -0.914149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14318183     iterations=    16 aa     0.749790        -1.87654         2.10628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29361130     iterations=     9 aa    -0.707547         2.17694       -0.694208E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76877551     iterations=    11 aa      1.66183         2.06040         1.55280    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76877551     iterations=    18 aa      1.02686        -1.86296       -0.555467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51181428     iterations=    15 aa      2.39218        0.327566         1.50900    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26215646     iterations=    13 aa     -1.34413        -1.95125       -0.330149    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19299046     iterations=    11 aa     -1.08106         1.11580        0.453340    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50502242     iterations=     8 aa    -0.940839       -0.363820         2.31721    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51181428     iterations=    12 aa    -0.850672        0.816567        0.702607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74477236     iterations=    14 aa     0.131682E-01   -0.877084         1.61072    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81652641     iterations=    11 aa     0.115300         1.08196         1.20406    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19299046     iterations=     8 aa     -1.83755       -0.839097E-01     1.72435    
guidesymopt> BEST orientation guidesym value     -20.81652641     for aa     0.1152997974         1.081962516         1.204060198     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9847441     RMS=    0.6783913806E-02
guidesymcheck> mean and sd:         0.4497875045        0.3083197131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.4820172132        1.4820172132       -3.5903563112
guidesymcheck> mean and sd:         0.4316956795        0.2760953920 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77428 E=    -119.235153179035     steps=  104 RMS= 0.78140E-02 Markov E=    -120.984744134117     t=     4574.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77429 E=    -120.821264856946     steps=  132 RMS= 0.71082E-02 Markov E=    -120.984744134117     t=     4574.7
guidesymopt> initial guidesym value for identity orientation=    -20.60366666    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61856001    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48347880     iterations=    12 aa      1.47625         2.59344        0.152685    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.98120008     iterations=    12 aa      1.98929         1.47734         1.34721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72323466     iterations=    15 aa      2.35925        0.556289       -0.415678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.72323466     iterations=    11 aa    -0.511595       -0.565071        0.302753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97792800     iterations=     9 aa     0.836407       -0.439234        -2.25931    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97792800     iterations=     7 aa    -0.238439        0.883812         2.11587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40987905     iterations=     6 aa     -1.13648        -1.54537         1.38461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55177503     iterations=     7 aa     0.505433       -0.670968        0.423415    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40987905     iterations=    13 aa     0.675490        -1.61205        -1.81180    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97792800     iterations=    10 aa     -2.52021        0.573405       -0.811640    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67382362     iterations=    17 aa     -1.38143         1.62843        0.266335    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37149812     iterations=    17 aa     0.634793         1.14986        -1.48480    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98120008     iterations=    14 aa      2.19381        0.651358         1.02399    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98120008     iterations=    13 aa    -0.179952        -2.35294        -1.16978    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.98120008     iterations=    14 aa      2.01507       -0.654419        0.349054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58879931     iterations=    16 aa     -2.38831       -0.516067        0.904825    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45894610     iterations=    15 aa     0.993987       -0.978378        -1.59752    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37149812     iterations=    10 aa      1.12731        0.957254        -2.08125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46939053     iterations=    19 aa     0.709340        -2.48767        -1.73489    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04354636     iterations=    10 aa    -0.229899         1.60913       -0.739981    
guidesymopt> BEST orientation guidesym value     -20.98120008     for aa      1.989290011         1.477344392         1.347209657     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8212649     RMS=    0.7108239271E-02
guidesymcheck> mean and sd:         0.4799359210        0.3879045350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8432589430        1.8432589430       -3.5213349612
guidesymcheck> mean and sd:         0.4307353476        0.3164733199 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77430 E=    -120.833241066237     steps=   70 RMS= 0.78302E-02 Markov E=    -120.821264856946     t=     4574.7
guidesymopt> initial guidesym value for identity orientation=    -20.52852621    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78854940    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55547010     iterations=    11 aa     0.321113E-01    0.837990E-03    0.627669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55547010     iterations=     9 aa     0.245844E-01   -0.213847E-01   -0.856195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34850884     iterations=     8 aa      1.70422        -1.27831        0.576842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37860106     iterations=    11 aa     -2.03608        -1.32086        -1.57034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46371796     iterations=     8 aa     0.737816        -1.37462        -2.08845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12699905     iterations=    12 aa      1.53838         2.52685         1.01421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05579632     iterations=     7 aa     0.305823         1.49263         1.48377    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64599122     iterations=    10 aa    -0.848318        0.266770        -1.85120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55547010     iterations=    10 aa     -1.10516         2.92010       -0.392846E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49777848     iterations=     8 aa      1.11236        0.280856         2.56770    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87349803     iterations=    23 aa     0.706237        -2.08359       -0.748858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28627667     iterations=     8 aa     -1.51235       -0.642480        0.866400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50689393     iterations=    11 aa    -0.960060         2.03647       -0.532777    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.90387058     iterations=    13 aa     0.547266        0.547316        0.129335    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50689393     iterations=     7 aa     -2.30483       -0.927032E-01    0.746436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78854940     iterations=    11 aa     -1.22348        0.758801        -2.16432    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58758159     iterations=    12 aa      1.94854         1.69640        -1.36252    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90387058     iterations=    15 aa     0.876750       -0.359175        -2.08006    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34886415     iterations=    12 aa     -1.75901        -2.17133       -0.869418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50689393     iterations=     8 aa      1.03333        0.480159         1.97398    
guidesymopt> BEST orientation guidesym value     -20.90387058     for aa     0.5472658537        0.5473158083        0.1293349043     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8332411     RMS=    0.7830218569E-02
guidesymcheck> mean and sd:         0.4367169531        0.2563386366 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4442326891        0.2638642187 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77431 E=    -119.788871333742     steps=   67 RMS= 0.75711E-02 Markov E=    -120.833241066237     t=     4574.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77432 E=    -120.821738483751     steps=   76 RMS= 0.69932E-02 Markov E=    -120.833241066237     t=     4574.9
guidesymopt> initial guidesym value for identity orientation=    -20.60487345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61782531    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.98599869     iterations=    14 aa    -0.727024        0.752773       -0.354584    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.96658896     iterations=     9 aa     -1.54147        -1.83950        0.146598    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96658896     iterations=    12 aa     0.715361        0.264492       -0.690610    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03786144     iterations=     8 aa     -1.27350        0.951286        0.687603E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.96658896     iterations=    26 aa     -2.04617        -1.25549       -0.155767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57842585     iterations=    10 aa    -0.677278        -1.01715        -2.28285    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.98599869     iterations=    11 aa     -1.07329       -0.789584         2.20131    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03786144     iterations=    13 aa      1.61468         1.10937         1.91588    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55505604     iterations=    11 aa     0.868164       -0.320779         1.51125    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29929096     iterations=     9 aa     -1.15660         1.76226       -0.983345    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98599869     iterations=    20 aa      1.67077        -1.27494       -0.533707E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17115953     iterations=    12 aa     -1.13700       -0.541724        -1.71038    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45604400     iterations=     8 aa     -1.78563        0.524190         2.02519    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80105659     iterations=    18 aa      2.08640        0.224264       -0.713660    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45604400     iterations=    20 aa      1.47586        0.830714        -1.64156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29929096     iterations=    18 aa      1.18813        0.135110        0.578654    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.96658896     iterations=    10 aa      2.05408        -2.13099         1.15798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.96658896     iterations=    10 aa    -0.134476        0.872711         1.90517    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58174325     iterations=     9 aa      2.23319       -0.465923E-01    -1.25701    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36304637     iterations=     8 aa     -1.39914        0.188121         1.88559    
guidesymopt> BEST orientation guidesym value     -20.98599869     for aa    -0.7270237392        0.7527727471       -0.3545836596     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8217385     RMS=    0.6993239537E-02
guidesymcheck> mean and sd:         0.4324926856        0.3223027553 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4815700569        0.3904236068 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8261984474        3.1992728583       -3.5207900825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77433 E=    -120.573767434263     steps=  105 RMS= 0.61987E-02 Markov E=    -120.821738483751     t=     4574.9
guidesymopt> initial guidesym value for identity orientation=    -20.53687094    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60219978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45571581     iterations=    12 aa      1.58651       -0.874655         2.54578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16513629     iterations=    12 aa     0.966082       -0.902419        0.942578    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63732007     iterations=    17 aa    -0.443342        -1.00038        0.797026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13794048     iterations=    11 aa     -1.55600        0.154261        0.947963    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82402350     iterations=    11 aa     0.633096E-01    0.933209         1.34500    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78870884     iterations=    10 aa     0.934885        0.603637         2.28869    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.82402350     iterations=    17 aa     0.712051        0.490913       -0.335057    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45571581     iterations=    16 aa    -0.123467         1.97307        0.742363    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01217363     iterations=     9 aa     0.128854         1.27507        -1.90641    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45221860     iterations=     9 aa     0.488578         2.61067       -0.511286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47115237     iterations=     9 aa     -2.38988        0.619179        0.908884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78870884     iterations=    20 aa     -2.39883       -0.244296        0.771830    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82402350     iterations=    26 aa     0.319836         3.62101        -1.07518    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47115237     iterations=     9 aa     -1.15953         1.96448        0.146410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49629233     iterations=    14 aa     -1.07627        -1.53921         1.24564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07796555     iterations=     7 aa      2.50737       -0.344396         1.34883    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47115237     iterations=     9 aa      1.50546         2.01962       -0.999084    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47115237     iterations=     9 aa     0.265113       -0.824033       -0.154424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78870884     iterations=    11 aa     0.105597         2.47804       -0.925147    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01217363     iterations=    23 aa     0.135730         1.27670        -1.91524    
guidesymopt> BEST orientation guidesym value     -21.01217363     for aa     0.1357304631         1.276704085        -1.915236272     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5737674     RMS=    0.6198650245E-02
guidesymcheck> mean and sd:         0.4125027641        0.2828206458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.3647391968        1.3647391968       -3.6802458119
guidesymcheck> mean and sd:         0.4225443902        0.3024202237 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.4819199075        2.4122936172       -3.5851686714
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77434 E=    -119.661711108080     steps=   79 RMS= 0.71040E-02 Markov E=    -120.573767434263     t=     4575.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77435 E=    -120.755661809550     steps=   78 RMS= 0.69952E-02 Markov E=    -120.573767434263     t=     4575.1
guidesymopt> initial guidesym value for identity orientation=    -20.35153016    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63761273    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07316761     iterations=     7 aa     -1.02159        -1.54898        -2.18989    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54151180     iterations=    10 aa      1.42061       -0.227343E-01   -0.172065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37538030     iterations=     8 aa     -2.66036        0.532859        0.582953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07071569     iterations=     8 aa     -2.08551        -1.31903        -1.29583    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.63761273     iterations=    24 aa     0.375633         2.15008        0.769890    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98173793     iterations=    14 aa     0.427555        -2.19551       -0.912622    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41949903     iterations=    14 aa    -0.919926         2.12530       -0.231283E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13482445     iterations=    15 aa     -1.84880       -0.708420        -1.19986    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54151180     iterations=    28 aa     -1.70368        0.370969       -0.445880    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63518380     iterations=    16 aa      2.04411         2.13728        -1.31261    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32577711     iterations=    12 aa     -1.52018         1.16191         1.23869    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37538030     iterations=    12 aa     0.494532       -0.304713        0.960142    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98173793     iterations=     7 aa    -0.583168        0.903638       -0.727449    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60606222     iterations=     9 aa    -0.743082        -1.55633       -0.723608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54151180     iterations=     6 aa    -0.625169         2.11574        -1.85615    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44403706     iterations=     9 aa     -2.68038        0.819619        -1.34870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14277167     iterations=    11 aa    -0.697625        -1.19951        -1.34532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60606222     iterations=    13 aa     -1.79492        0.476192         1.96554    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13482445     iterations=    11 aa    -0.997099        -1.51468       -0.350415    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63761273     iterations=     8 aa    -0.537365E-01    -1.15979         1.39149    
guidesymopt> BEST orientation guidesym value     -20.98173793     for aa     0.4275552642        -2.195507057       -0.9126218101     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7556618     RMS=    0.6995236421E-02
guidesymcheck> mean and sd:         0.4163713164        0.2876696492 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4747274887        1.4747274887       -2.7135760393
guidesymcheck> mean and sd:         0.4004990995        0.2671366891 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      37        1.2991977777        1.3422187753       -3.5001363796
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77436 E=    -120.420544389229     steps=   82 RMS= 0.75828E-02 Markov E=    -120.755661809550     t=     4575.2
guidesymopt> initial guidesym value for identity orientation=    -20.26051142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70175467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35783043     iterations=    17 aa    -0.904677E-01    0.126326        -1.94301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40335553     iterations=    15 aa     -1.90544         1.44775        0.473040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42785943     iterations=    11 aa     0.318239E-02     1.18341         1.36942    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56269091     iterations=     7 aa     -1.65781       -0.476979        0.288432    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20974900     iterations=    10 aa      1.30957        -1.01378         2.26566    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30992844     iterations=    13 aa     0.358422         1.20962        -1.64878    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.71903590     iterations=    12 aa     -2.41845         1.07289        -1.10164    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.87342697     iterations=    16 aa    -0.346189E-01     1.20725        -1.67691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70175467     iterations=     8 aa     0.127434        -1.15614         1.61550    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52186682     iterations=     8 aa    -0.663055         2.33478       -0.594529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42504870     iterations=     9 aa      1.24637       -0.199855        -2.49333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25270053     iterations=     8 aa      1.27794         1.97797         1.64503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34658212     iterations=    12 aa    -0.278420E-01     2.63970       -0.364785    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71903590     iterations=    12 aa     -1.06948         3.08855        -1.28759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70175467     iterations=    15 aa     0.465842E-01    -1.14019         1.49391    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25110486     iterations=    11 aa     -1.88471        0.794709         1.57558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18117498     iterations=    12 aa     0.874042E-01    -2.13548       -0.354447    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35783043     iterations=    15 aa    -0.960846E-01   -0.114181         1.69216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20974900     iterations=    10 aa    -0.273790         1.96239        0.789634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59343655     iterations=    15 aa      1.43088         1.51648        0.339295    
guidesymopt> BEST orientation guidesym value     -20.87342697     for aa    -0.3461889959E-01     1.207253785        -1.676911657     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4205444     RMS=    0.7582751666E-02
guidesymcheck> mean and sd:         0.4360178076        0.3322257530 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6906414249        1.6906414249       -3.1191246044
guidesymcheck> mean and sd:         0.4183688045        0.2829374219 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77437 E=    -119.957561235908     steps=   81 RMS= 0.72038E-02 Markov E=    -120.420544389229     t=     4575.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77438 E=    -119.434344731884     steps=  111 RMS= 0.69967E-02 Markov E=    -120.420544389229     t=     4575.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77439 E=    -119.786183922857     steps=   84 RMS= 0.79211E-02 Markov E=    -120.420544389229     t=     4575.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77440 E=    -120.702038306774     steps=   59 RMS= 0.76875E-02 Markov E=    -120.420544389229     t=     4575.4
guidesymopt> initial guidesym value for identity orientation=    -20.34556491    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51122410    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57817022     iterations=    13 aa     -2.29988        0.517440        0.690773    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.99163234     iterations=    11 aa     0.849694         1.99354        0.426947    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21407479     iterations=    11 aa      1.94349       -0.313953        -1.63338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57817022     iterations=    12 aa     0.584625       -0.663403        0.758122E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53690497     iterations=     8 aa     0.106577E-01   -0.933923        -1.63997    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99163234     iterations=    10 aa      2.32134       -0.307680        -1.03420    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31581115     iterations=    12 aa    -0.116594       -0.515460         2.43271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82117063     iterations=    13 aa    -0.674242        0.940689         2.57144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51442103     iterations=    14 aa     0.636905       -0.145127E-02     1.94056    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53877293     iterations=     7 aa     -2.31799       -0.485991        0.923067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29485703     iterations=     8 aa     0.704603        0.751030        0.983936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82117063     iterations=    10 aa      1.15139        -2.38063         1.10178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35468718     iterations=     8 aa     0.552528        -1.27052         1.49481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22536700     iterations=     6 aa      1.77471        0.238093        -2.06910    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27662588     iterations=    12 aa     0.832964        0.930166        -2.19577    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57817022     iterations=    15 aa     -2.39812        0.189102        0.824785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03683295     iterations=     8 aa     -1.74069        -1.67776        -2.22264    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90926284     iterations=     9 aa     0.946437        -1.46740        -1.72236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51442103     iterations=    11 aa     0.646983        0.287120E-01     2.03035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54172390     iterations=    13 aa     0.816752        0.549041        -1.31498    
guidesymopt> BEST orientation guidesym value     -20.99163234     for aa     0.8496940763         1.993541853        0.4269474233     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7020383     RMS=    0.7687545507E-02
guidesymcheck> mean and sd:         0.4268256696        0.2987776621 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5324390289        1.5324390289       -3.5539937126
guidesymcheck> mean and sd:         0.4197103582        0.2806219523 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4402097901        2.6666309115       -3.7195155621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77441 E=    -120.704509464557     steps=   77 RMS= 0.79835E-02 Markov E=    -120.702038306774     t=     4575.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77442 E=    -120.104056207974     steps=  120 RMS= 0.61659E-02 Markov E=    -120.704509464557     t=     4575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77443 E=    -119.588693505746     steps=   80 RMS= 0.75569E-02 Markov E=    -120.704509464557     t=     4575.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77444 E=    -118.865268421325     steps=  116 RMS= 0.77572E-02 Markov E=    -120.704509464557     t=     4575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77445 E=    -120.338300576448     steps=   86 RMS= 0.68001E-02 Markov E=    -120.704509464557     t=     4575.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77446 E=    -119.356700092184     steps=   79 RMS= 0.64875E-02 Markov E=    -120.704509464557     t=     4575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77447 E=    -119.940097140870     steps=  117 RMS= 0.79595E-02 Markov E=    -120.704509464557     t=     4575.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77448 E=    -119.531887823619     steps=   87 RMS= 0.63803E-02 Markov E=    -120.704509464557     t=     4575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77449 E=    -118.600596489145     steps=   91 RMS= 0.57022E-02 Markov E=    -120.704509464557     t=     4575.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77450 E=    -119.444857026176     steps=  100 RMS= 0.45174E-02 Markov E=    -120.704509464557     t=     4576.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77451 E=    -120.660018421326     steps=   65 RMS= 0.67914E-02 Markov E=    -120.704509464557     t=     4576.0
guidesymopt> initial guidesym value for identity orientation=    -20.31290303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88935549    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.40276378     iterations=     7 aa      1.77093         1.20867       -0.274841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45129071     iterations=    14 aa    -0.788307        -1.19889       -0.206717    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67618932     iterations=    14 aa    -0.481512         1.05097         2.25824    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65579191     iterations=    10 aa     0.397397        0.618789        0.333837    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40121342     iterations=     6 aa     -2.01173       -0.554476        -1.51456    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52439709     iterations=    12 aa    -0.351610        0.124682        -2.17169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46004916     iterations=    12 aa     0.310464        -2.05645        -2.21896    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.40276378     iterations=    11 aa     0.654753         2.07343        0.503281    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46004916     iterations=    13 aa     0.682309        -1.77685        -1.95315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65117857     iterations=    15 aa      2.22255         1.70334        -1.37180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88935549     iterations=    20 aa     -2.94732        -1.39186        -1.47139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53481543     iterations=     7 aa    -0.439123       -0.674584        -2.21367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88935549     iterations=    12 aa      2.26699       -0.132415        0.636366    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65117857     iterations=    16 aa     -1.31560         1.80089        0.396787E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34275552     iterations=     8 aa      2.28167        0.212690        -1.97845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.88935549     iterations=    15 aa     0.381269         1.16159        -2.26527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67618932     iterations=    17 aa    -0.997947E-01    -2.37072        0.791482    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40276378     iterations=    22 aa     0.533843         2.12088        0.570378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48597102     iterations=    17 aa      2.76205        0.245594        0.498047    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52439709     iterations=    12 aa      2.12864         1.87779       -0.139717E-01
guidesymopt> BEST orientation guidesym value     -21.40276378     for aa      1.770925506         1.208670645       -0.2748410209     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6600184     RMS=    0.6791418997E-02
guidesymcheck> mean and sd:         0.3720132821        0.3088204426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.2991427043        1.2991427043       -3.3170415356
guidesymcheck> mean and sd:         0.3858053773        0.3304497210 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.5070713875        2.1645843493       -3.1197116533
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77452 E=    -120.145756273198     steps=  153 RMS= 0.78633E-02 Markov E=    -120.660018421326     t=     4576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77453 E=    -119.150100882499     steps=   86 RMS= 0.56797E-02 Markov E=    -120.660018421326     t=     4576.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77454 E=    -119.241054284244     steps=  129 RMS= 0.71765E-02 Markov E=    -120.660018421326     t=     4576.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77455 E=    -120.996844566628     steps=   92 RMS= 0.77571E-02 Markov E=    -120.660018421326     t=     4576.3
guidesymopt> initial guidesym value for identity orientation=    -20.54877177    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35368003    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74557022     iterations=     7 aa    -0.765920       -0.970160         1.04029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32257848     iterations=     9 aa     -1.71092       -0.648392       -0.894373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74557022     iterations=     7 aa     0.284643         2.27117         1.37795    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35368003     iterations=    14 aa      1.89500         1.00322       -0.368818    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37583943     iterations=    13 aa      1.14449        -1.89311       -0.412915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.35368003     iterations=    15 aa      2.20654        0.290702       -0.771459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39812535     iterations=    10 aa     -2.08536         1.13291         1.50431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60843536     iterations=    11 aa    -0.852289        -1.72260         1.77771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63446164     iterations=    13 aa    -0.636203        0.607891        -1.96632    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.37583943     iterations=    10 aa     -1.01424       -0.759703         2.34787    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32257848     iterations=    11 aa      1.49003        0.323956        -1.25599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37583943     iterations=     7 aa      1.22286        -1.83518       -0.364074    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.35368003     iterations=    11 aa     -1.14906        0.950263E-01    -1.59187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.35368003     iterations=    16 aa      2.19436        -1.32963        -1.39814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74557022     iterations=     9 aa     -1.19588        0.115187       -0.714715    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.37583943     iterations=    10 aa     -1.17717        -2.35924        -1.34573    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87086578     iterations=    10 aa    -0.749196E-01    0.781610E-01   -0.752829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31645738     iterations=     7 aa      1.06524       -0.848441        -1.78350    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.93957531     iterations=    14 aa     0.970455        -2.44502         1.10529    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73665723     iterations=    12 aa      1.09244        0.927880         2.85575    
guidesymopt> BEST orientation guidesym value     -21.37583943     for aa     -1.177174546        -2.359243077        -1.345728655     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9968446     RMS=    0.7757051562E-02
guidesymcheck> mean and sd:         0.4112794581        0.3519128553 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3743182999        0.2942396858 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77456 E=    -119.587906521692     steps=  165 RMS= 0.58630E-02 Markov E=    -120.996844566628     t=     4576.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77457 E=    -120.992519287088     steps=   81 RMS= 0.77287E-02 Markov E=    -120.996844566628     t=     4576.5
guidesymopt> initial guidesym value for identity orientation=    -20.53862598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.31822743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.48281262     iterations=    29 aa    -0.654502        0.709950       -0.292739    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48281262     iterations=    14 aa      1.57602        -1.50888       -0.109656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76811656     iterations=     8 aa    -0.210050        0.943818         1.37143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35789741     iterations=     7 aa     -1.60686         1.17624       -0.388637    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74969142     iterations=    10 aa     0.991809        0.488235       -0.648610    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35789741     iterations=     8 aa     -1.77709        0.859215       -0.153117    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20090179     iterations=     9 aa      1.15686         1.03871        0.130979    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63253582     iterations=     9 aa     -2.39929        0.351762       -0.523479    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65934485     iterations=    22 aa    -0.228089         1.11405       -0.590721    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56329897     iterations=    13 aa    -0.552988       -0.239228         2.29331    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74969142     iterations=     9 aa     0.561563        0.935433        0.381048    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65934485     iterations=     9 aa      2.31036         1.26856         1.64856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72720330     iterations=     9 aa     0.140102        -1.55383         2.29274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.04254223     iterations=     9 aa     0.295027        0.821190        0.911180    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.48281262     iterations=    11 aa      1.11384        -1.91082       -0.423619    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.31822743     iterations=    15 aa    -0.301087        -1.02407        0.877714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.31822743     iterations=    24 aa     0.443683        -1.18100         2.01670    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.31822743     iterations=    16 aa    -0.458706       -0.939264        0.573179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90703572     iterations=    10 aa      2.88149       -0.896670        0.125349    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72720330     iterations=    10 aa      1.78645        -1.23576        -1.14436    
guidesymopt> BEST orientation guidesym value     -21.48281262     for aa    -0.6545022501        0.7099502580       -0.2927392520     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9925193     RMS=    0.7728716595E-02
guidesymcheck> mean and sd:         0.3692279097        0.2970709610 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4067796255        0.3618388455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77458 E=    -120.401411528745     steps=  122 RMS= 0.56642E-02 Markov E=    -120.992519287088     t=     4576.6
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77459 E=    -119.916322999867     steps=  101 RMS= 0.44089E-02 Markov E=    -120.992519287088     t=     4576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77460 E=    -119.450956240043     steps=   92 RMS= 0.79927E-02 Markov E=    -120.992519287088     t=     4576.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77461 E=    -120.137048562485     steps=   82 RMS= 0.58979E-02 Markov E=    -120.992519287088     t=     4576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77462 E=    -119.722034516665     steps=   67 RMS= 0.68721E-02 Markov E=    -120.992519287088     t=     4576.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77463 E=    -120.997794253403     steps=   70 RMS= 0.76346E-02 Markov E=    -120.992519287088     t=     4576.8
guidesymopt> initial guidesym value for identity orientation=    -20.54822034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33753157    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60544782     iterations=    13 aa      2.85123       -0.234784       -0.338130    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.46785605     iterations=    14 aa    -0.689779        0.673464       -0.196662    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.33753157     iterations=    11 aa     0.825590        -1.15073         2.45397    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32412834     iterations=    15 aa     -1.03029        -1.20207        -1.20922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64243776     iterations=    12 aa      1.49767        0.529638        0.653710    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.75491403     iterations=    12 aa    -0.973629         1.05198        -1.95895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79075479     iterations=    11 aa     0.635710       -0.695932        0.379959E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40575226     iterations=    20 aa     0.921536        -1.58378        0.847541    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75491403     iterations=    11 aa     -1.16490        0.505308        -1.26489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89196798     iterations=    15 aa    -0.322899E-01    0.121370        -1.22776    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89196798     iterations=    26 aa     -3.20469       -0.324269       -0.135902    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.46785605     iterations=    13 aa    -0.630027        0.735005       -0.360070    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57504125     iterations=    13 aa      2.16465        -1.56107        0.900693E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06606271     iterations=    17 aa     -1.27078         2.85904        -1.32533    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.33753157     iterations=    23 aa     0.188609        -1.16950         1.67273    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.79075479     iterations=    19 aa     0.277459       -0.929757       -0.793205    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.06606271     iterations=     9 aa     -2.37814       -0.245478       -0.632173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76864113     iterations=     7 aa     0.571586        0.926571        0.352613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41992305     iterations=     6 aa     -1.79933        0.385711        0.551950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63456815     iterations=     9 aa     0.755756        -2.71492         1.14296    
guidesymopt> BEST orientation guidesym value     -21.46785605     for aa    -0.6300268736        0.7350045254       -0.3600700547     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9977943     RMS=    0.7634586144E-02
guidesymcheck> mean and sd:         0.3723027754        0.3001055268 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4105487669        0.3674529135 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77464 E=    -119.512221945821     steps=  155 RMS= 0.57728E-02 Markov E=    -120.997794253403     t=     4577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77465 E=    -120.944867412637     steps=   76 RMS= 0.72716E-02 Markov E=    -120.997794253403     t=     4577.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77466 E=    -120.190505073614     steps=   85 RMS= 0.65842E-02 Markov E=    -120.997794253403     t=     4577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77467 E=    -120.293635922314     steps=  115 RMS= 0.75122E-02 Markov E=    -120.997794253403     t=     4577.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77468 E=    -120.998541657005     steps=   63 RMS= 0.78191E-02 Markov E=    -120.997794253403     t=     4577.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77469 E=    -120.964103861946     steps=   83 RMS= 0.62887E-02 Markov E=    -120.998541657005     t=     4577.2
guidesymopt> initial guidesym value for identity orientation=    -20.47758482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27167277    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54964558     iterations=    11 aa     -1.57991        -1.50952        -2.30029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71801612     iterations=    15 aa     0.919966        0.386660        -1.24433    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52206891     iterations=    13 aa    -0.193007       -0.315629         1.26530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28460150     iterations=    20 aa     -1.04005       -0.708327         2.25363    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48190169     iterations=    10 aa    -0.358701        -1.48876        -1.05965    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48886011     iterations=     6 aa    -0.725966        0.309157        -1.24327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64537595     iterations=    10 aa     -1.33137        0.196794E-01     1.74233    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90244304     iterations=    19 aa     -3.21897        0.361584       -0.799341E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00574510     iterations=     9 aa     0.875767        0.226012       -0.937120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.27167277     iterations=    10 aa     -1.19321        0.904269        -2.53484    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.48886011     iterations=     7 aa      2.24300        0.877396        0.113348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54964558     iterations=    10 aa    -0.781801         1.44222       -0.441533    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42683010     iterations=    14 aa    -0.591180        -1.31286        -2.00019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49270557     iterations=     9 aa    -0.611913        -1.40987        0.179850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00574510     iterations=    18 aa      1.96984        -2.06690         1.32495    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.27167277     iterations=     7 aa     0.999113         1.84327        0.323906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00574510     iterations=    28 aa     -2.02194        -1.07147       -0.280010    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.28460150     iterations=    12 aa      2.21580       -0.266432        0.603217    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.28460150     iterations=    18 aa    -0.857003        -1.25454         2.86066    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.27167277     iterations=     8 aa     0.312854        -1.20916         1.80972    
guidesymopt> BEST orientation guidesym value     -21.28460150     for aa      2.215795763       -0.2664317219        0.6032166534     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9641039     RMS=    0.6288732946E-02
guidesymcheck> mean and sd:         0.4422101936        0.3688081310 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3867473625        0.2802974315 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77470 E=    -120.538293781485     steps=   64 RMS= 0.68443E-02 Markov E=    -120.964103861946     t=     4577.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77471 E=    -121.121795472900     steps=  133 RMS= 0.45768E-02 Markov E=    -120.964103861946     t=     4577.4
guidesymopt> initial guidesym value for identity orientation=    -20.35778318    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47537759    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60949406     iterations=     7 aa      1.20113        0.725305         1.93948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58202416     iterations=     9 aa    -0.125423         2.04771        -2.21210    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47537759     iterations=    10 aa     -2.90047       -0.874979        0.627624E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49060053     iterations=     7 aa     0.310036        -2.36623       -0.356631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29834370     iterations=     8 aa    -0.952999         1.77803        0.932736    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16121886     iterations=    12 aa      2.16528        0.276112         1.99645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47035961     iterations=    15 aa     -2.14052         1.25238        0.571044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47537759     iterations=    14 aa     0.166037E-01   -0.168841        -2.81549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47035961     iterations=    14 aa     0.701075       -0.383838         1.25245    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65112864     iterations=    11 aa      2.10793        -1.59589        0.912232E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.08772443     iterations=    13 aa     0.713112E-01     1.09617        -1.80694    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42813468     iterations=    14 aa     0.524635E-01     2.88715        0.371703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49624855     iterations=     9 aa     0.376673       -0.582975       -0.786587    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47035961     iterations=     7 aa     0.664658       -0.423979         1.12594    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56916227     iterations=    10 aa      2.54683        0.443481       -0.624721    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49060053     iterations=    15 aa    -0.323249        -2.42160       -0.597427    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58202416     iterations=    24 aa     -1.48261        0.184119       -0.161166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49642043     iterations=    11 aa     0.584606        -1.35325         2.54767    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60949406     iterations=     6 aa     -1.47139        -2.15959         1.70114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46353537     iterations=    17 aa    -0.338339       -0.173618        0.757815    
guidesymopt> BEST orientation guidesym value     -21.08772443     for aa     0.7131122699E-01     1.096170457        -1.806935350     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1217955     RMS=    0.4576798995E-02
guidesymcheck> mean and sd:         0.3888433223        0.2793830441 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4089527839        0.2996333599 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77472 E=    -119.522381668935     steps=   78 RMS= 0.67495E-02 Markov E=    -121.121795472900     t=     4577.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77473 E=    -120.477294415715     steps=   84 RMS= 0.69341E-02 Markov E=    -121.121795472900     t=     4577.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77474 E=    -119.081201086555     steps=  139 RMS= 0.64677E-02 Markov E=    -121.121795472900     t=     4577.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77475 E=    -121.120439231950     steps=   94 RMS= 0.75693E-02 Markov E=    -121.121795472900     t=     4577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77476 E=    -119.360754100544     steps=   88 RMS= 0.67374E-02 Markov E=    -121.120439231950     t=     4577.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77477 E=    -119.671782589567     steps=  125 RMS= 0.73002E-02 Markov E=    -121.120439231950     t=     4577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77478 E=    -120.089150109300     steps=   76 RMS= 0.66701E-02 Markov E=    -121.120439231950     t=     4577.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77479 E=    -121.402985846273     steps=  103 RMS= 0.68293E-02 Markov E=    -121.120439231950     t=     4577.9
guidesymopt> initial guidesym value for identity orientation=    -20.27106067    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45224920    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45224920     iterations=    11 aa     -2.64565         1.51759       -0.965024E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29764893     iterations=     9 aa     0.372385         1.44126         2.69233    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45224920     iterations=     7 aa     0.237555E-01   -0.165665        -3.03457    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56785820     iterations=    19 aa      1.23135        0.132235        -2.14874    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91549452     iterations=     6 aa      1.90185        0.974173       -0.345076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53919826     iterations=    13 aa     0.771078       -0.574119        0.541554    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91549452     iterations=    10 aa    -0.342212E-01    -1.12506         1.40203    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56785820     iterations=    15 aa     0.639885        -2.13627        0.636096    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17136416     iterations=     7 aa      1.19058        -1.06358       -0.833257E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46439374     iterations=    13 aa    -0.790711         1.57766        0.151488    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41498092     iterations=    11 aa      1.66526       -0.409116       -0.300645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52397426     iterations=    12 aa     0.935068       -0.682895         2.53518    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42957686     iterations=    12 aa     -1.15566       -0.906193       -0.624046    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24623127     iterations=    11 aa      1.58516        0.220316       -0.712925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41498092     iterations=    10 aa     -1.04518        -1.23265         1.45656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14601492     iterations=     7 aa     -1.17664        -1.49060         1.57588    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.91549452     iterations=    20 aa      2.19738        -1.21584        -1.34829    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02675457     iterations=    12 aa      1.64279        -1.39265       -0.896649E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45224920     iterations=     7 aa     0.563999        -3.09569        0.172625    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48230908     iterations=    13 aa    -0.609969        0.204729         2.88825    
guidesymopt> BEST orientation guidesym value     -21.02675457     for aa      1.642794419        -1.392646778       -0.8966486616E-02 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.4029858     RMS=    0.6829285072E-02
guidesymcheck> mean and sd:         0.4513900251        0.3715674863 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.7210204101        1.7210204101       -3.7849262965
guidesymcheck> mean and sd:         0.4331694765        0.3663815540 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.7962399042        1.7970798392       -3.5686350085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77480 E=    -121.309700136074     steps=   80 RMS= 0.53805E-02 Markov E=    -121.402985846273     t=     4578.0
guidesymopt> initial guidesym value for identity orientation=    -20.43685993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66684421    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.71024025     iterations=     7 aa     0.611297        -2.08677        0.615266    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66684421     iterations=    14 aa     -1.29358        -2.79278        0.152058    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62925080     iterations=    14 aa      1.42303         1.81131       -0.232848    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71024025     iterations=    10 aa     0.889434        0.664320        -1.24952    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.05903586     iterations=     9 aa     0.915150        -1.13879         2.50951    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46992259     iterations=    14 aa      1.78271        0.397327        -2.06161    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80707318     iterations=    14 aa    -0.719960        0.603811        0.621425    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74666196     iterations=     9 aa    -0.522619E-02     2.28361       -0.735513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46992259     iterations=     8 aa    -0.333333E-01     1.41745        0.999558E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46992259     iterations=    19 aa     -2.52333        0.571799        -2.17915    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57964869     iterations=     8 aa     0.651376       -0.649080         2.66904    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59689350     iterations=    17 aa     -1.23098       -0.435176        0.101223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47135968     iterations=    16 aa     -2.00131        0.816389       -0.734562    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.15880740     iterations=    11 aa      2.01838       -0.774922        0.371892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54627996     iterations=    14 aa     0.775556        0.959610         2.03210    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74666196     iterations=     7 aa     0.722273       -0.639404        0.325893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76121954     iterations=    12 aa     0.901172        0.197998E-01    -1.51340    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74666196     iterations=    12 aa      1.17305         2.20693        -1.19175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05903586     iterations=    24 aa      1.34933         1.60410        0.690328E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46992259     iterations=    12 aa      1.23862        0.979103        -1.40210    
guidesymopt> BEST orientation guidesym value     -21.15880740     for aa      2.018384034       -0.7749215164        0.3718918750     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3097001     RMS=    0.5380468711E-02
guidesymcheck> mean and sd:         0.4441772141        0.3445392354 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      37        1.4985529045        1.4985529045       -3.8164947741
guidesymcheck> mean and sd:         0.4274336034        0.3290264621 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77481 E=    -120.658980488537     steps=   89 RMS= 0.76476E-02 Markov E=    -121.309700136074     t=     4578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77482 E=    -121.111890515005     steps=   63 RMS= 0.67108E-02 Markov E=    -121.309700136074     t=     4578.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77483 E=    -120.574788755476     steps=   95 RMS= 0.56906E-02 Markov E=    -121.309700136074     t=     4578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77484 E=    -120.315971504919     steps=   74 RMS= 0.70839E-02 Markov E=    -121.309700136074     t=     4578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77485 E=    -120.527557318359     steps=   86 RMS= 0.57177E-02 Markov E=    -121.309700136074     t=     4578.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77486 E=    -120.327750362716     steps=   61 RMS= 0.69196E-02 Markov E=    -121.309700136074     t=     4578.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77487 E=    -120.038020651432     steps=  115 RMS= 0.65900E-02 Markov E=    -121.309700136074     t=     4578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77488 E=    -120.772788108090     steps=   71 RMS= 0.70662E-02 Markov E=    -121.309700136074     t=     4578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77489 E=    -120.115532686051     steps=   65 RMS= 0.53543E-02 Markov E=    -121.309700136074     t=     4578.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77490 E=    -121.406025880559     steps=   49 RMS= 0.56925E-02 Markov E=    -121.309700136074     t=     4578.5
guidesymopt> initial guidesym value for identity orientation=    -20.33005560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55179037    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13673189     iterations=     8 aa    -0.639955        0.775279       -0.329282    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43910092     iterations=     7 aa      1.17143        0.315360         1.64774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56491001     iterations=     8 aa     0.425259        0.114231         2.86933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38600971     iterations=    12 aa      1.18796       -0.293199        0.124388    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74405629     iterations=    15 aa      2.62913        0.773777         1.24899    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38899536     iterations=     8 aa      1.24644         1.49998       -0.930531    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32061388     iterations=     8 aa     -1.10084         1.10828       -0.163555    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13673189     iterations=    11 aa     0.235145        -2.26593       -0.863594    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50187307     iterations=    10 aa      1.83648        0.127383       -0.295661    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13673189     iterations=     8 aa      2.28499        0.353728        0.952886    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38326031     iterations=     8 aa    -0.984367        -1.32464         1.54396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90371880     iterations=    16 aa      1.49007        -2.12646         1.49824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40966977     iterations=    11 aa     0.869360        0.745187         1.70275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45464678     iterations=     7 aa     -1.77557        0.765129        -2.23863    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90371880     iterations=    15 aa      1.78938        -2.00979         1.56816    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50463355     iterations=    12 aa    -0.133237        -1.24122         1.80878    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60579492     iterations=    10 aa     0.813615        -2.61140        0.332325    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45464678     iterations=     9 aa    -0.896424        -1.10422       -0.254420    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13673189     iterations=     9 aa     0.831285         1.17466        -2.62392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66132146     iterations=     8 aa      1.15314        0.263605         2.05989    
guidesymopt> BEST orientation guidesym value     -21.13673189     for aa     0.8312849308         1.174662621        -2.623916700     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4060259     RMS=    0.5692536396E-02
guidesymcheck> mean and sd:         0.4193265749        0.3309547445 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4432683991        0.3510041441 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77491 E=    -121.118322462269     steps=   82 RMS= 0.65916E-02 Markov E=    -121.406025880559     t=     4578.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77492 E=    -118.657710730155     steps=   90 RMS= 0.71222E-02 Markov E=    -121.406025880559     t=     4578.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77493 E=    -119.402331872153     steps=  184 RMS= 0.57130E-02 Markov E=    -121.406025880559     t=     4578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77494 E=    -119.846188652096     steps=   94 RMS= 0.62019E-02 Markov E=    -121.406025880559     t=     4578.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77495 E=    -120.817166064664     steps=   93 RMS= 0.67009E-02 Markov E=    -121.406025880559     t=     4578.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77496 E=    -119.961896309618     steps=  108 RMS= 0.54406E-02 Markov E=    -121.406025880559     t=     4578.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77497 E=    -119.895392411695     steps=  133 RMS= 0.71175E-02 Markov E=    -121.406025880559     t=     4579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77498 E=    -121.406207327847     steps=   58 RMS= 0.63371E-02 Markov E=    -121.406025880559     t=     4579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77499 E=    -120.389050617553     steps=   61 RMS= 0.54177E-02 Markov E=    -121.406207327847     t=     4579.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77500 E=    -119.582414837995     steps=   65 RMS= 0.78104E-02 Markov E=    -121.406207327847     t=     4579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77501 E=    -121.406400382291     steps=   85 RMS= 0.41087E-02 Markov E=    -121.406207327847     t=     4579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77502 E=    -120.733045688774     steps=   58 RMS= 0.46531E-02 Markov E=    -121.406400382291     t=     4579.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77503 E=    -119.094688066695     steps=   97 RMS= 0.61948E-02 Markov E=    -121.406400382291     t=     4579.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77504 E=    -120.823678453555     steps=   57 RMS= 0.62822E-02 Markov E=    -121.406400382291     t=     4579.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77505 E=    -120.220158072341     steps=  141 RMS= 0.62385E-02 Markov E=    -121.406400382291     t=     4579.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77506 E=    -121.309773281256     steps=   67 RMS= 0.55501E-02 Markov E=    -121.406400382291     t=     4579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77507 E=    -121.001099527414     steps=   58 RMS= 0.73802E-02 Markov E=    -121.406400382291     t=     4579.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77508 E=    -121.406113795062     steps=  112 RMS= 0.59732E-02 Markov E=    -121.406400382291     t=     4579.5
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77509 E=    -119.867518160920     steps=   78 RMS= 0.63776E-02 Markov E=    -121.406113795062     t=     4579.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77510 E=    -120.258700746291     steps=   83 RMS= 0.71470E-02 Markov E=    -121.406113795062     t=     4579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77511 E=    -121.406497075513     steps=   86 RMS= 0.48173E-02 Markov E=    -121.406113795062     t=     4579.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77512 E=    -119.953643183122     steps=  102 RMS= 0.71075E-02 Markov E=    -121.406497075513     t=     4579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77513 E=    -119.706006162488     steps=   99 RMS= 0.67966E-02 Markov E=    -121.406497075513     t=     4579.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77514 E=    -120.803488400585     steps=   50 RMS= 0.70914E-02 Markov E=    -121.406497075513     t=     4579.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77515 E=    -120.954721187736     steps=   62 RMS= 0.74284E-02 Markov E=    -121.406497075513     t=     4579.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77516 E=    -120.498012505219     steps=  128 RMS= 0.76367E-02 Markov E=    -121.406497075513     t=     4579.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77517 E=    -120.579410210080     steps=   68 RMS= 0.75083E-02 Markov E=    -121.406497075513     t=     4579.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77518 E=    -121.001968619537     steps=   82 RMS= 0.38960E-02 Markov E=    -121.406497075513     t=     4580.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77519 E=    -120.516488286334     steps=   60 RMS= 0.76917E-02 Markov E=    -121.406497075513     t=     4580.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77520 E=    -120.910590061703     steps=   70 RMS= 0.72327E-02 Markov E=    -121.406497075513     t=     4580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77521 E=    -119.738195964541     steps=   81 RMS= 0.74171E-02 Markov E=    -121.406497075513     t=     4580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77522 E=    -121.406568262193     steps=   70 RMS= 0.33725E-02 Markov E=    -121.406497075513     t=     4580.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77523 E=    -120.052092681171     steps=  124 RMS= 0.72543E-02 Markov E=    -121.406568262193     t=     4580.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77524 E=    -121.405933507387     steps=   58 RMS= 0.79202E-02 Markov E=    -121.406568262193     t=     4580.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77525 E=    -119.480242299205     steps=  119 RMS= 0.77373E-02 Markov E=    -121.405933507387     t=     4580.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77526 E=    -120.233610156735     steps=   78 RMS= 0.57079E-02 Markov E=    -121.405933507387     t=     4580.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77527 E=    -121.163130015479     steps=   61 RMS= 0.64135E-02 Markov E=    -121.405933507387     t=     4580.4
guidesymopt> initial guidesym value for identity orientation=    -20.30252415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67932033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67932033     iterations=    20 aa     0.525864        -2.26860       -0.180139    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94026930     iterations=    30 aa     -1.42499        -1.48757        0.692100E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25875539     iterations=    10 aa     0.960893E-01    0.728029         2.61507    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42859449     iterations=     8 aa    -0.793960         2.15241        -2.08383    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56464389     iterations=     7 aa      2.21268       -0.608528        0.706644E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64189321     iterations=    14 aa    -0.777562        0.279823        -1.12979    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67932033     iterations=    20 aa     0.833668        -2.16738       -0.399166E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94963730     iterations=    17 aa     -1.43080         2.15072         1.44736    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99242524     iterations=     9 aa      2.26583       -0.641613E-01    0.767551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56675897     iterations=     7 aa     0.916168E-01    -1.45431        -2.06423    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67932033     iterations=    17 aa    -0.763830        0.431663         1.22150    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65382905     iterations=     9 aa     -2.24818       -0.334617         1.00994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67932033     iterations=    11 aa     0.123308        0.851706        -1.03623    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.94026930     iterations=    12 aa      1.08294        0.294667       -0.871033    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99242524     iterations=    10 aa     0.428109         1.16923        -2.17508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40097539     iterations=     5 aa    -0.473751         2.11960         2.04931    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56675897     iterations=     8 aa     0.964728         1.04249         1.95405    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54492479     iterations=     8 aa     -1.20925       -0.961992         1.16761    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50940822     iterations=    10 aa     -1.17127        0.921812        -1.49044    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56675897     iterations=    15 aa     -1.94674       -0.745713        0.855630    
guidesymopt> BEST orientation guidesym value     -20.99242524     for aa     0.4281091522         1.169229514        -2.175082402     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1631300     RMS=    0.6413462379E-02
guidesymcheck> mean and sd:         0.4419346948        0.3443612981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.5995885707        1.5995885707       -3.4797194903
guidesymcheck> mean and sd:         0.4606547452        0.3463256773 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77528 E=    -120.237520671054     steps=  191 RMS= 0.72459E-02 Markov E=    -121.163130015479     t=     4580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77529 E=    -121.162567071682     steps=   52 RMS= 0.69068E-02 Markov E=    -121.163130015479     t=     4580.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77530 E=    -119.422906884161     steps=   85 RMS= 0.70484E-02 Markov E=    -121.162567071682     t=     4580.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77531 E=    -119.855850536343     steps=   87 RMS= 0.70021E-02 Markov E=    -121.162567071682     t=     4580.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77532 E=    -119.948881879588     steps=  139 RMS= 0.70615E-02 Markov E=    -121.162567071682     t=     4580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77533 E=    -120.639546277508     steps=   59 RMS= 0.74232E-02 Markov E=    -121.162567071682     t=     4580.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77534 E=    -120.792195679883     steps=  119 RMS= 0.67550E-02 Markov E=    -121.162567071682     t=     4580.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77535 E=    -120.189810697958     steps=  185 RMS= 0.65081E-02 Markov E=    -121.162567071682     t=     4581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77536 E=    -120.690090763320     steps=   87 RMS= 0.74159E-02 Markov E=    -121.162567071682     t=     4581.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77537 E=    -120.608866164423     steps=   80 RMS= 0.70553E-02 Markov E=    -121.162567071682     t=     4581.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77538 E=    -120.245720233622     steps=   59 RMS= 0.54708E-02 Markov E=    -121.162567071682     t=     4581.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77539 E=    -120.417638173538     steps=   75 RMS= 0.56806E-02 Markov E=    -121.162567071682     t=     4581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77540 E=    -119.988412272581     steps=   86 RMS= 0.71408E-02 Markov E=    -121.162567071682     t=     4581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77541 E=    -121.162758779925     steps=   68 RMS= 0.49915E-02 Markov E=    -121.162567071682     t=     4581.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77542 E=    -121.163302354726     steps=   66 RMS= 0.54842E-02 Markov E=    -121.162758779925     t=     4581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77543 E=    -121.163387465724     steps=   89 RMS= 0.43109E-02 Markov E=    -121.163302354726     t=     4581.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77544 E=    -121.163378299232     steps=   63 RMS= 0.78160E-02 Markov E=    -121.163387465724     t=     4581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77545 E=    -119.171742470311     steps=  113 RMS= 0.59478E-02 Markov E=    -121.163378299232     t=     4581.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77546 E=    -120.239473886566     steps=   81 RMS= 0.76900E-02 Markov E=    -121.163378299232     t=     4581.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77547 E=    -120.259248137765     steps=  120 RMS= 0.68829E-02 Markov E=    -121.163378299232     t=     4581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77548 E=    -120.588579592229     steps=   59 RMS= 0.69901E-02 Markov E=    -121.163378299232     t=     4581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77549 E=    -120.589384821775     steps=   73 RMS= 0.55682E-02 Markov E=    -121.163378299232     t=     4581.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77550 E=    -120.946127327291     steps=  120 RMS= 0.59473E-02 Markov E=    -121.163378299232     t=     4581.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77551 E=    -120.628019436317     steps=  112 RMS= 0.56511E-02 Markov E=    -121.163378299232     t=     4581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77552 E=    -118.741706282803     steps=   86 RMS= 0.54817E-02 Markov E=    -121.163378299232     t=     4581.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77553 E=    -120.474532765239     steps=   79 RMS= 0.56448E-02 Markov E=    -121.163378299232     t=     4581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77554 E=    -120.091295129618     steps=   92 RMS= 0.68944E-02 Markov E=    -121.163378299232     t=     4581.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77555 E=    -120.140003216790     steps=  129 RMS= 0.72043E-02 Markov E=    -121.163378299232     t=     4582.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77556 E=    -120.668562376255     steps=  100 RMS= 0.41381E-02 Markov E=    -121.163378299232     t=     4582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77557 E=    -120.366061322916     steps=   64 RMS= 0.60452E-02 Markov E=    -121.163378299232     t=     4582.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77558 E=    -120.490577878203     steps=   64 RMS= 0.61923E-02 Markov E=    -121.163378299232     t=     4582.1
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77559 E=    -118.337247713434     steps=  107 RMS= 0.72050E-02 Markov E=    -121.163378299232     t=     4582.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77560 E=    -120.018718595929     steps=   94 RMS= 0.65522E-02 Markov E=    -121.163378299232     t=     4582.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77561 E=    -119.931717625867     steps=  165 RMS= 0.55601E-02 Markov E=    -121.163378299232     t=     4582.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77562 E=    -120.379279649649     steps=   92 RMS= 0.67628E-02 Markov E=    -121.163378299232     t=     4582.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77563 E=    -119.825467241959     steps=  170 RMS= 0.73286E-02 Markov E=    -121.163378299232     t=     4582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77564 E=    -121.163334294450     steps=   77 RMS= 0.71285E-02 Markov E=    -121.163378299232     t=     4582.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77565 E=    -120.482083772374     steps=   87 RMS= 0.76477E-02 Markov E=    -121.163334294450     t=     4582.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77566 E=    -118.536532075726     steps=  113 RMS= 0.78752E-02 Markov E=    -121.163334294450     t=     4582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77567 E=    -120.100413618454     steps=   58 RMS= 0.74200E-02 Markov E=    -121.163334294450     t=     4582.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77568 E=    -119.365686262067     steps=  108 RMS= 0.53926E-02 Markov E=    -121.163334294450     t=     4582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77569 E=    -121.151454483662     steps=   64 RMS= 0.72342E-02 Markov E=    -121.163334294450     t=     4582.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77570 E=    -119.526861625973     steps=   73 RMS= 0.78112E-02 Markov E=    -121.163334294450     t=     4582.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77571 E=    -120.901193193148     steps=   94 RMS= 0.77674E-02 Markov E=    -121.163334294450     t=     4582.9
guidesymopt> initial guidesym value for identity orientation=    -20.41535106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62169839    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84217506     iterations=    12 aa    -0.422645         2.17343       -0.535777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57711227     iterations=    10 aa     0.263653        -1.68422        0.245350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60821607     iterations=     6 aa      2.25281         1.31757        -1.05754    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70755271     iterations=     7 aa      2.19374        0.880786        -1.99151    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62281455     iterations=    24 aa     0.560507        0.987309         3.01784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66425559     iterations=     8 aa     0.915321E-01    -1.07911         2.62658    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62169839     iterations=     9 aa     0.971904E-01    0.254519E-01   -0.385691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75445918     iterations=    12 aa     -1.73628        -1.27612       -0.974119    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.12327776     iterations=    18 aa     0.208855E-01    -2.24062         1.00484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72436512     iterations=     8 aa     -1.89011       -0.993151        0.978232    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60267691     iterations=    16 aa     -1.71547        0.261134       -0.701494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60267691     iterations=     9 aa    -0.492790         2.42072        -2.18706    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70755271     iterations=     8 aa     0.773854        -1.18142        0.393849    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40845581     iterations=     8 aa     0.123858        0.272001        -2.03857    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72436512     iterations=    10 aa    -0.715783E-01     2.37365        -1.45984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75445918     iterations=     7 aa     0.302765         1.09616       -0.215805    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60821607     iterations=    10 aa      2.99305       -0.122802        -1.30843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64046040     iterations=    13 aa    -0.818338       -0.502841         2.88607    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62683351     iterations=     7 aa     -1.35964        0.978698       -0.623881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70755271     iterations=     8 aa     -1.60357        0.932721         1.00926    
guidesymopt> BEST orientation guidesym value     -21.12327776     for aa     0.2088554115E-01    -2.240623935         1.004839102     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9011932     RMS=    0.7767350855E-02
guidesymcheck> mean and sd:         0.4527267440        0.3870681291 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.9889768802        1.9889768802       -3.7225247662
guidesymcheck> mean and sd:         0.4646041838        0.3996500766 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.9839572048        3.1953070498       -3.5665588298
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77572 E=    -119.767026548918     steps=   75 RMS= 0.63190E-02 Markov E=    -120.901193193148     t=     4583.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77573 E=    -120.714694130313     steps=  112 RMS= 0.68386E-02 Markov E=    -120.901193193148     t=     4583.1
guidesymopt> initial guidesym value for identity orientation=    -20.40012413    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89663095    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.00216329     iterations=    14 aa      2.06779        -1.66393        -1.44043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45915736     iterations=    14 aa    -0.710376E-01     1.58565        0.747564    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68396029     iterations=    21 aa     0.760647       -0.277224E-01     1.05644    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18816783     iterations=    20 aa     0.498164        0.949393        0.600753    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56530330     iterations=    16 aa     0.585380         1.32956       -0.610287    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18816783     iterations=    23 aa     0.463548        0.971701        0.669442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50762359     iterations=     8 aa    -0.489183       -0.399257        -1.59104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73069515     iterations=    11 aa    -0.870572        0.534963E-01    0.643309    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18816783     iterations=    27 aa    -0.478394        -2.11585        0.705494    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56530330     iterations=    14 aa     0.636662        -1.63656        0.610709    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64873638     iterations=    13 aa     -1.73192        0.930215       -0.264533    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52132190     iterations=     8 aa    -0.396648        -1.53236         1.84963    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89663095     iterations=     8 aa    -0.153211        -1.05981        -1.54146    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45915736     iterations=     9 aa     -1.08232         1.44703         1.63772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00216329     iterations=    11 aa      2.31364       -0.455377        -1.05718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82581003     iterations=     8 aa     -1.95150        -1.01654        -1.15929    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58760047     iterations=    19 aa    -0.373846        0.607614         1.82614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89663095     iterations=    13 aa     -2.39274       -0.809681         1.21964    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89663095     iterations=    11 aa     -1.31932         1.74260       -0.574574E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25613522     iterations=    17 aa    -0.745137         1.26101       -0.886258    
guidesymopt> BEST orientation guidesym value     -21.18816783     for aa    -0.4783940081        -2.115854538        0.7054937944     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7146941     RMS=    0.6838584028E-02
guidesymcheck> mean and sd:         0.4435595320        0.3986220978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.1108321135        2.1108321135       -3.7278358135
guidesymcheck> mean and sd:         0.4230501992        0.3497632329 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4933869929        2.8602724557       -3.6095890132
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77574 E=    -119.710849728316     steps=   83 RMS= 0.47680E-02 Markov E=    -120.714694130313     t=     4583.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77575 E=    -120.769276910074     steps=  172 RMS= 0.34662E-02 Markov E=    -120.714694130313     t=     4583.3
guidesymopt> initial guidesym value for identity orientation=    -20.26421042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78058281    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90700043     iterations=     9 aa     0.214289         1.12762         1.21620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54836389     iterations=     7 aa     0.466122        -1.75630        -1.71773    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44198702     iterations=     4 aa     0.669021       -0.996491        -1.13384    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77313657     iterations=    10 aa    -0.776869E-01    -1.04160         1.32419    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48644464     iterations=     8 aa     -1.42835        -2.03766        0.403420    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18088126     iterations=    17 aa      1.50376       -0.613201        0.804687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53716086     iterations=     9 aa    -0.527184         2.79858       -0.734217E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41551533     iterations=    14 aa     -1.26990       -0.169620       -0.286428E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77313657     iterations=    10 aa      2.29914        0.106596       -0.798351    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51376394     iterations=     7 aa    -0.747869E-01    0.135665         2.45729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.52982006     iterations=     8 aa     -2.25568        -1.52137        0.949729    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55506770     iterations=    18 aa     0.980910        0.784639        -1.06999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40120679     iterations=    10 aa    -0.184980       -0.852062        -2.70247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.76690572     iterations=    11 aa    -0.767342       -0.326969         2.61648    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29523020     iterations=     5 aa      2.62216         1.03940       -0.710611    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.92065595     iterations=    11 aa    -0.349193        0.947882       -0.799086    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39393140     iterations=    13 aa      1.56439        0.610663        -1.70859    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41551533     iterations=     8 aa      1.39147        -1.57658        -1.31654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90700043     iterations=    18 aa    -0.196630        -2.20629        0.918936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44198702     iterations=    16 aa     0.133589        -1.37230        -1.97684    
guidesymopt> BEST orientation guidesym value     -20.92065595     for aa    -0.3491925681        0.9478817106       -0.7990855129     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7692769     RMS=    0.3466199712E-02
guidesymcheck> mean and sd:         0.4519766277        0.3340541244 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5502350235        1.5502350235       -3.6363854044
guidesymcheck> mean and sd:         0.4619274323        0.3594418386 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7191199442        1.9015363851       -3.6266607550
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77576 E=    -119.368427701262     steps=  151 RMS= 0.50873E-02 Markov E=    -120.769276910074     t=     4583.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77577 E=    -119.868788504047     steps=   96 RMS= 0.75141E-02 Markov E=    -120.769276910074     t=     4583.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77578 E=    -118.621832042182     steps=   83 RMS= 0.77090E-02 Markov E=    -120.769276910074     t=     4583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77579 E=    -120.582075737628     steps=   68 RMS= 0.65483E-02 Markov E=    -120.769276910074     t=     4583.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77580 E=    -120.750167727700     steps=   83 RMS= 0.55568E-02 Markov E=    -120.769276910074     t=     4583.6
guidesymopt> initial guidesym value for identity orientation=    -20.27278486    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59843965    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41224912     iterations=    12 aa     -1.70674        -1.19141       -0.859359    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79554488     iterations=    10 aa     0.262145        0.647945        -1.88909    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79554488     iterations=    11 aa    -0.724175       -0.853522E-01     2.11238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41224912     iterations=    15 aa    -0.865173         1.04128         1.70139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49752505     iterations=     8 aa     -1.78774       -0.779900        -1.46172    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.99514595     iterations=    10 aa    -0.946414       -0.281206       -0.860810    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54423404     iterations=     8 aa     -1.09282         2.38908        0.786807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67422639     iterations=    11 aa     -2.50610       -0.219062        0.634316    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57975527     iterations=     6 aa     -1.31282        -1.27754         1.43361    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99620908     iterations=    10 aa      1.09949       -0.832245        -2.26285    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89697736     iterations=    13 aa    -0.403216E-02   -0.995575        -1.42340    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34069730     iterations=     7 aa      1.42777         1.64137        -1.52983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89697736     iterations=    20 aa     0.343709       -0.861147       -0.716601    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05647490     iterations=    15 aa    -0.220624        -2.30327       -0.966516    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89697736     iterations=    14 aa      1.22801         2.29706        -1.20519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89697736     iterations=     5 aa     -1.46766         1.68749       -0.537883E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41070926     iterations=     7 aa     -1.70218        0.578811E-01    -1.73915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59843965     iterations=    13 aa      2.06675        -2.33605        0.217093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99620908     iterations=    10 aa     -2.10161       -0.366309       -0.558763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.99514595     iterations=    14 aa    -0.964514       -0.240714       -0.941836    
guidesymopt> BEST orientation guidesym value     -21.05647490     for aa    -0.2206242290        -2.303265445       -0.9665161394     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7501677     RMS=    0.5556841522E-02
guidesymcheck> mean and sd:         0.4469356006        0.3283742754 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4595231606        0.3756679627 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.9539830238        2.6810473630       -3.6496543744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77581 E=    -120.634073036917     steps=   66 RMS= 0.77392E-02 Markov E=    -120.750167727700     t=     4583.6
guidesymopt> initial guidesym value for identity orientation=    -20.35501277    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99150535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50163687     iterations=    10 aa      1.07853       -0.276957         2.28449    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92424214     iterations=     7 aa     0.390067E-01    -1.14898         1.54324    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64445306     iterations=     8 aa    -0.974130        -1.25785        -1.64579    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.25204844     iterations=    14 aa      1.17633       -0.449201        -1.84934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.59715288     iterations=    11 aa    -0.884515        -1.63274         1.09020    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25204844     iterations=    14 aa     -1.83516       -0.994284       -0.217252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99150535     iterations=    12 aa      1.11894       -0.105372         1.12126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59715288     iterations=    18 aa     -1.42550         1.44000        -1.55618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00610034     iterations=    11 aa     0.460092E-01     1.06906        -1.54325    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00610034     iterations=    13 aa      1.32249        -1.74719       -0.172062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55899726     iterations=    17 aa     -1.51147       -0.763531         1.05391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64872673     iterations=    11 aa    -0.162738        -2.16184        0.440643    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.25204844     iterations=    11 aa     0.296780         1.08941         1.13324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46273746     iterations=     8 aa     0.766198         2.39374        0.567172E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54256855     iterations=    15 aa     0.928239        -1.90282        -1.81826    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83165388     iterations=    13 aa    -0.762986       -0.452685         2.90557    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50775659     iterations=     7 aa     -2.01701        0.416805        -1.77646    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25204844     iterations=    20 aa      2.78534        -1.43817         1.68073    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34441953     iterations=     6 aa     0.187915        -1.49375         1.11915    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60535114     iterations=    10 aa    -0.777559        0.197386       -0.982797    
guidesymopt> BEST orientation guidesym value     -21.25204844     for aa     -1.835156534       -0.9942835895       -0.2172519624     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6340730     RMS=    0.7739204427E-02
guidesymcheck> mean and sd:         0.4470017404        0.3507637065 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.5122944716        1.5122944716       -3.6104624908
guidesymcheck> mean and sd:         0.4234077825        0.3145788878 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77582 E=    -120.027640319255     steps=   76 RMS= 0.49794E-02 Markov E=    -120.634073036917     t=     4583.7
guidesymopt> initial guidesym value for identity orientation=    -20.38529254    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76261588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70597377     iterations=    11 aa    -0.541039E-01    -1.00053         1.41934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57650905     iterations=     8 aa      1.81298        0.209392         2.12493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61824343     iterations=     8 aa    -0.431856         1.82504         2.34843    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98556427     iterations=     9 aa     0.238423        -2.31660         1.14304    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46635080     iterations=     7 aa    -0.655762        -1.44868       -0.553235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57650905     iterations=    15 aa     -1.21031        -1.17461        -1.82805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76261588     iterations=    11 aa     -2.20734       -0.248756        0.972903    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98556427     iterations=     9 aa     0.395899         1.02802        0.962393    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46894610     iterations=     9 aa     0.977768        -1.28642        -1.09270    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32179845     iterations=    18 aa     0.911760         1.47187         1.14507    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32179845     iterations=    13 aa     0.465835         1.80774         1.57174    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43586002     iterations=     9 aa    -0.810219       -0.165066E-01   -0.508852    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61824343     iterations=     9 aa     -1.79655        0.596903       -0.899668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21813090     iterations=     8 aa     -1.52737        0.424369E-01    -2.39638    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53913298     iterations=     5 aa      1.76240       -0.372968        0.112865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76261588     iterations=    14 aa      1.14976        0.901790         2.39132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33075356     iterations=     7 aa      1.80735       -0.703388        -2.08968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84737652     iterations=    16 aa     -1.06639       -0.936123         2.63885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53913298     iterations=     7 aa    -0.475943         1.46634        -1.60185    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76261588     iterations=     8 aa     0.565134       -0.940044       -0.579134    
guidesymopt> BEST orientation guidesym value     -20.98556427     for aa     0.3958986914         1.028018602        0.9623932834     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0276403     RMS=    0.4979434860E-02
guidesymcheck> mean and sd:         0.4623534254        0.3238080300 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4961471780        0.3791857070 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.6683440139        2.9418640053       -3.8357871249
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77583 E=    -120.384310741970     steps=  173 RMS= 0.32239E-02 Markov E=    -120.027640319255     t=     4583.9
guidesymopt> initial guidesym value for identity orientation=    -20.12950434    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52675934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51596848     iterations=    13 aa     0.705512E-01    -1.05041         1.59015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90932844     iterations=     7 aa     -2.50985         1.30128        0.715775    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12413104     iterations=     8 aa      1.68514        -1.33546       -0.406969    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13770274     iterations=    13 aa    -0.100120       -0.248394        0.588912    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26232179     iterations=     8 aa      1.21509        -1.61237        0.154934    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19219540     iterations=     7 aa     0.547454        -3.08328        0.126909    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67637672     iterations=    10 aa     0.488872        0.974109        0.700035    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59012879     iterations=    12 aa     0.396524         2.29356        -1.08128    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.67637672     iterations=    18 aa     -2.21681        0.148552       -0.924793    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58028765     iterations=     6 aa      2.34041        0.855051         1.15572    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05570697     iterations=     8 aa      1.82761       -0.768014        -2.18333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51596848     iterations=    10 aa     -1.28927         2.27795         1.27616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58028765     iterations=    14 aa     0.394366         1.10188        -2.06844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51596848     iterations=    18 aa     0.462873E-01    -1.04508         1.54901    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07383287     iterations=    15 aa      1.33737       -0.954760         2.13389    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28041014     iterations=    16 aa      2.60121       -0.828976        0.469792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19219540     iterations=     7 aa     0.775003         3.08373       -0.112657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59012879     iterations=     7 aa     0.901516       -0.524565        0.465801    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82455219     iterations=     7 aa     -2.09690        -1.36032        0.574022    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67637672     iterations=    10 aa      1.19202       -0.560690        -2.04722    
guidesymopt> BEST orientation guidesym value     -20.67637672     for aa      1.192024727       -0.5606904142        -2.047220236     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3843107     RMS=    0.3223948812E-02
guidesymcheck> mean and sd:         0.4659563939        0.3277289259 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.9081324069        1.9081324069       -3.5165964282
guidesymcheck> mean and sd:         0.4771914564        0.3650870335 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.8522637257        1.9207159446       -3.5153664715
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77584 E=    -119.642624010025     steps=  143 RMS= 0.72867E-02 Markov E=    -120.384310741970     t=     4584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77585 E=    -118.677875618960     steps=  110 RMS= 0.67271E-02 Markov E=    -120.384310741970     t=     4584.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77586 E=    -119.247102575462     steps=  104 RMS= 0.64655E-02 Markov E=    -120.384310741970     t=     4584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77587 E=    -119.478872330759     steps=   94 RMS= 0.61759E-02 Markov E=    -120.384310741970     t=     4584.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77588 E=    -119.101420395455     steps=  111 RMS= 0.75896E-02 Markov E=    -120.384310741970     t=     4584.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77589 E=    -119.645151053470     steps=  159 RMS= 0.57824E-02 Markov E=    -120.384310741970     t=     4584.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77590 E=    -120.439132392105     steps=  143 RMS= 0.66715E-02 Markov E=    -120.384310741970     t=     4584.4
guidesymopt> initial guidesym value for identity orientation=    -19.99378613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13029543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00789616     iterations=    10 aa    -0.154498        -1.32290        0.296772    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83080678     iterations=     9 aa    -0.975177E-01    0.485704         1.69786    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.44214536     iterations=    12 aa     0.149710        -1.02342       -0.887276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04222758     iterations=    15 aa     -1.55803       -0.712407        -1.65293    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04222758     iterations=    22 aa     -1.89502       -0.233337        -2.07648    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83080678     iterations=    13 aa    -0.612801        -2.66528        0.258562    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44214536     iterations=    17 aa     0.822876         2.22673        -1.07667    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82709558     iterations=    11 aa      2.46096        0.641234         1.89264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13107401     iterations=     8 aa     0.379641         2.35385        -1.94840    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27713720     iterations=    21 aa     0.977110       -0.123089        -1.87717    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87274862     iterations=     9 aa    -0.868972        -1.65867         1.30357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.76559064     iterations=     9 aa     -1.80447        -1.05105        -1.54537    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.53645202     iterations=    12 aa     0.113120         1.15672         1.63436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13107401     iterations=     7 aa     0.782919         1.60002         2.11167    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83080678     iterations=    10 aa    -0.212339        -2.75026        0.340090    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13107401     iterations=    14 aa     0.371432         1.97834         2.45951    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.53645202     iterations=    13 aa     0.138199         1.14642         1.59478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44214536     iterations=    13 aa     0.412608         2.26096       -0.907362    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05509745     iterations=     7 aa    -0.598298       -0.832739        0.918222    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44214536     iterations=    18 aa     0.669449       -0.740904        0.189966    
guidesymopt> BEST orientation guidesym value     -20.53645202     for aa     0.1131197202         1.156721655         1.634357875     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4391324     RMS=    0.6671544981E-02
guidesymcheck> mean and sd:         0.4381861932        0.3068234508 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4566499987        0.3597240052 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.6008859469        2.8285806025       -3.1512750803
      22        1.6732731998        2.6738788995       -3.6875097365
guidesymcheck> suggest replacing atom       22 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77591 E=     -119.6345157995 steps=   64 RMS= 0.55140E-02                               t=     4584.5
guidesymcheck> suggest replacing atom       62 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77592 E=     -119.7433543770 steps=   97 RMS= 0.70768E-02                               t=     4584.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77593 E=    -120.191588213723     steps=   95 RMS= 0.78607E-02 Markov E=    -120.439132392105     t=     4584.6
guidesymopt> initial guidesym value for identity orientation=    -20.36166074    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73580427    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98734254     iterations=     5 aa      1.17371       -0.910112         1.49485    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98734254     iterations=     8 aa     0.988946         1.61875       -0.786913    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59971167     iterations=    15 aa    -0.564106        0.764957       -0.283823    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45849157     iterations=    10 aa     -1.04523       -0.305631E-01   -0.984449    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39269138     iterations=     9 aa      1.27430        -2.06442       -0.506263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58803866     iterations=    22 aa    -0.571981        0.845811        0.313804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41508434     iterations=    10 aa     -1.67374        0.981826        -1.26631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65718607     iterations=    11 aa     0.120363        -1.15998        -1.27116    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23712319     iterations=    23 aa    -0.409660        -1.40454       -0.190365    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59971167     iterations=    12 aa      2.36766        0.598455         1.07226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40447523     iterations=    11 aa     -2.96928        0.894530        0.964834E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52446782     iterations=     7 aa      2.09783       -0.922509       -0.844703    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41508434     iterations=    10 aa    -0.727889         1.88236         2.41470    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91319065     iterations=    16 aa     0.945668        0.354797       -0.347454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23712319     iterations=    16 aa     0.670271         1.55589       -0.360047    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16305264     iterations=     7 aa    -0.633706       -0.129865         2.43857    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58803866     iterations=    18 aa     0.127176        -2.15168       -0.426905    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23941083     iterations=     7 aa     0.344119         1.96562        0.465140E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52446782     iterations=     7 aa      2.19107       -0.285148       -0.540326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13001272     iterations=     9 aa     -1.17936         2.83073        0.601678    
guidesymopt> BEST orientation guidesym value     -20.91319065     for aa     0.9456681200        0.3547969417       -0.3474537464     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1915882     RMS=    0.7860731941E-02
guidesymcheck> mean and sd:         0.4481623226        0.3623552212 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4379468616        0.3420082221 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77594 E=    -120.063055582970     steps=  168 RMS= 0.55581E-02 Markov E=    -120.191588213723     t=     4584.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77595 E=    -119.497300572266     steps=  135 RMS= 0.75709E-02 Markov E=    -120.191588213723     t=     4584.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77596 E=    -120.212474898782     steps=  101 RMS= 0.68690E-02 Markov E=    -120.191588213723     t=     4584.8
guidesymopt> initial guidesym value for identity orientation=    -20.06535492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86373852    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98631231     iterations=     8 aa    -0.324428       -0.114941        -1.91421    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35325681     iterations=    11 aa      1.51890        -1.82113       -0.365168    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14315957     iterations=    11 aa     -2.31341        0.401505         2.06880    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86373852     iterations=    16 aa     0.752408        -1.09080        -2.69330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35325681     iterations=    16 aa     0.584052        -2.42241       -0.778373    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98631231     iterations=    15 aa      2.27743         1.78764       -0.255580    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53886397     iterations=    14 aa     0.955758        -1.86372       -0.281125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11664429     iterations=     8 aa     0.577030        -1.34166        -1.67629    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21109329     iterations=    15 aa    -0.737737       -0.445479         3.08940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72968005     iterations=     8 aa      1.75142         1.45097       -0.161591    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53710290     iterations=    10 aa     -1.18142         1.85548       -0.399377E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34445350     iterations=     9 aa    -0.716374       -0.678673        0.907515    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86373852     iterations=    17 aa     0.507450        0.798014        0.887774    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.86373852     iterations=    13 aa     0.961810       -0.613255E-01    -1.09240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53710290     iterations=     9 aa     -2.26037        0.566136        0.812938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21519765     iterations=    12 aa    -0.151187        0.680640E-01   -0.733059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09585514     iterations=    14 aa      1.23394       -0.970533        0.134132    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86373852     iterations=    10 aa     0.518959E-02     1.08673         1.91084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14315957     iterations=    11 aa     0.102278         1.69626        0.153036    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53710290     iterations=    14 aa     -1.53897        -2.89800         1.45644    
guidesymopt> BEST orientation guidesym value     -20.86373852     for aa     0.5189586790E-02     1.086732326         1.910837039     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2124749     RMS=    0.6869008809E-02
guidesymcheck> mean and sd:         0.4422946048        0.4170950299 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9862715143        1.9862715143       -3.3936264768
guidesymcheck> mean and sd:         0.4124958700        0.3350577435 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77597 E=    -120.672266963374     steps=  119 RMS= 0.67748E-02 Markov E=    -120.212474898782     t=     4584.9
guidesymopt> initial guidesym value for identity orientation=    -20.09242106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10400862    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40933072     iterations=    11 aa      1.83877         2.08981         1.67632    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92505373     iterations=    14 aa      1.82786       -0.507758         1.83827    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.52791419     iterations=    12 aa      1.20123         2.19186        -1.15410    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07502013     iterations=     6 aa      1.45974         2.47339         1.16246    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00083547     iterations=     9 aa     -1.26212        0.806526         1.56732    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84695817     iterations=     9 aa     0.917067        0.170355E-01    -1.01657    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81230601     iterations=     6 aa      2.09046        0.841686       -0.532588    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40933072     iterations=    11 aa     0.622076         1.22717        -2.12929    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52791419     iterations=    21 aa     -2.45404       -0.623919         1.19864    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40933072     iterations=    20 aa     -1.12197        0.257462         1.07377    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.81230601     iterations=    10 aa     -1.06806        0.271273E-01    -1.63468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38869377     iterations=     9 aa     0.950976        -1.50262        -1.67260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81230601     iterations=     9 aa      2.03377        0.945156       -0.476541    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40933072     iterations=    14 aa     0.373084         1.23473        -1.83549    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84695817     iterations=     5 aa     0.931552       -0.734584E-01    -1.19671    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81230601     iterations=    10 aa     0.165372        -1.04625         1.58055    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92505373     iterations=    12 aa    -0.267165        -1.52971       -0.402150    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19684912     iterations=    10 aa    -0.205086        0.939751        0.208978E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81230601     iterations=     9 aa     -1.28093         2.21439         1.22565    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.84695817     iterations=    12 aa     0.833327        0.289460       -0.428448    
guidesymopt> BEST orientation guidesym value     -20.84695817     for aa     0.9170671226        0.1703553134E-01    -1.016574100     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6722670     RMS=    0.6774823468E-02
guidesymcheck> mean and sd:         0.4549841946        0.4291018728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.2080776448        2.2080776448       -3.2011234911
guidesymcheck> mean and sd:         0.4139610356        0.3617013164 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        2.0365691950        3.5842509970       -3.7482776796
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77598 E=    -120.251616722950     steps=  103 RMS= 0.60891E-02 Markov E=    -120.672266963374     t=     4585.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77599 E=    -120.660347410131     steps=   69 RMS= 0.53811E-02 Markov E=    -120.672266963374     t=     4585.1
guidesymopt> initial guidesym value for identity orientation=    -20.05159087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06866565    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.36149573     iterations=     9 aa     0.772171        -1.61676        -1.90401    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.04327839     iterations=     8 aa     -1.77324         2.09981        -1.27592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77380525     iterations=    11 aa      1.13313         1.67242        -2.44464    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67579863     iterations=    10 aa      1.03168       -0.132936         1.46655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12564106     iterations=     9 aa     -1.20362       -0.700759         1.82611    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98112290     iterations=    14 aa     0.964997        -1.57800        0.709753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63379495     iterations=    11 aa     0.893517         2.05616        0.359958    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37187407     iterations=    13 aa      1.76580        -1.07279        0.364616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63379495     iterations=    12 aa     -1.02168       -0.366040E-01    -1.46835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04707654     iterations=    13 aa     0.425923       -0.120632         2.97229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37187407     iterations=    14 aa    -0.796579        0.753402        0.147164    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12674495     iterations=    15 aa    -0.763903        0.241225        0.294651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37187407     iterations=    21 aa      1.83397         2.11443         1.69371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10035701     iterations=    14 aa    -0.828707E-01    -2.17749       -0.213583    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04421412     iterations=    12 aa     -2.02440        -2.17428        0.815640    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12564106     iterations=    12 aa     -1.15442        0.278076        0.515888    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67579863     iterations=    17 aa      2.09085         1.78830        -1.39456    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10035701     iterations=     8 aa     0.713780        0.826307        -1.57136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10035701     iterations=    13 aa      1.01776        0.643705        -2.09012    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.04327839     iterations=    16 aa    -0.714622         1.12223         2.84098    
guidesymopt> BEST orientation guidesym value     -21.04327839     for aa     -1.773239880         2.099809201        -1.275918273     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6603474     RMS=    0.5381131313E-02
guidesymcheck> mean and sd:         0.4152316247        0.3832895406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7104636044        1.7104636044       -3.7848483419
guidesymcheck> mean and sd:         0.4331222448        0.3996184834 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77600 E=    -120.127045498104     steps=   58 RMS= 0.71655E-02 Markov E=    -120.660347410131     t=     4585.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77601 E=    -120.669567077426     steps=   92 RMS= 0.43024E-02 Markov E=    -120.660347410131     t=     4585.2
guidesymopt> initial guidesym value for identity orientation=    -19.84289779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66044795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92657503     iterations=     7 aa     -2.47498        -2.24494        0.344511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37647162     iterations=    25 aa      1.19640       -0.536725        -1.46443    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01585954     iterations=    10 aa     -1.09275        -2.36451        -1.79898    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83125740     iterations=     8 aa    -0.505015        -1.51885        -1.57032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97359840     iterations=    14 aa     -1.82858        0.850350E-01     2.28235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39150327     iterations=     8 aa     -2.01338         1.37330         1.94557    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39150327     iterations=     7 aa     -1.86261         1.47001         1.88720    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37647162     iterations=    11 aa     -1.37410        -1.45437        0.513264    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00593419     iterations=     7 aa     0.110795        -3.17065       -0.222782    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95699543     iterations=    13 aa    -0.918520        -2.15784        0.569382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98976702     iterations=     9 aa     0.369349        -1.59731        0.575559    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.63631539     iterations=     8 aa     -2.33017         1.26544        0.814373    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69564491     iterations=    13 aa      1.92538         1.36219        -1.49305    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95127938     iterations=    10 aa    -0.177937       -0.810279        -2.65522    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39150327     iterations=     8 aa    -0.690644         1.88026         1.28406    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95699543     iterations=    10 aa     0.944227       -0.223231        -1.57503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08507300     iterations=    12 aa     -1.31981        -1.31410         1.28129    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98976702     iterations=    11 aa     -1.99789       -0.283371        -1.86309    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98976702     iterations=    11 aa     -1.96738       -0.339755        -1.82613    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.95699543     iterations=     8 aa     0.921494       -0.179370E-01    -1.18287    
guidesymopt> BEST orientation guidesym value     -20.95699543     for aa     0.9214935833       -0.1793704052E-01    -1.182869347     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6695671     RMS=    0.4302441171E-02
guidesymcheck> mean and sd:         0.4169622541        0.3832996195 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.9765533320        1.9765533320       -3.6448625906
guidesymcheck> mean and sd:         0.3958110041        0.3112320046 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77602 E=    -120.658859712569     steps=   78 RMS= 0.65701E-02 Markov E=    -120.669567077426     t=     4585.2
guidesymopt> initial guidesym value for identity orientation=    -19.87935213    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61905967    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93391559     iterations=     8 aa    -0.928251        -2.51004       -0.898334    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61905967     iterations=    11 aa      2.38583       -0.169420E-01   -0.913259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35389091     iterations=    16 aa     0.839657       -0.567789        0.244616    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80996379     iterations=    10 aa    -0.223304         1.06614        0.953738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32877220     iterations=    11 aa     -1.38550         1.67202        0.310441E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01757797     iterations=    16 aa      2.40655        0.198993         1.98901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68482421     iterations=    13 aa    -0.680662       -0.146410        -2.24648    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94378617     iterations=    13 aa      1.51607        0.795720        -1.51070    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24308586     iterations=    10 aa     0.110756        -1.31317         1.92104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16573556     iterations=    12 aa    -0.979948        0.505955        0.572626    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.80996379     iterations=    11 aa    -0.800659        0.937786         1.83659    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86936087     iterations=    19 aa     0.770741        -1.14563       -0.115388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98547254     iterations=     8 aa     0.375029       -0.391303       -0.424588    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07793383     iterations=     7 aa     -1.48413        0.883722       -0.621112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.95771976     iterations=    16 aa     0.554360         1.56960        -2.43066    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35389091     iterations=    15 aa     0.694117         2.33695        -1.22058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94333035     iterations=     7 aa    -0.300316        -2.12428       -0.404219    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94333035     iterations=     8 aa      2.01420        -1.10233        0.983608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16573556     iterations=    22 aa      2.01703       -0.627370        0.604014    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61905967     iterations=    16 aa    -0.338543         2.35461        0.897017    
guidesymopt> BEST orientation guidesym value     -20.61905967     for aa    -0.3385426866         2.354614837        0.8970170706     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6588597     RMS=    0.6570120822E-02
guidesymcheck> mean and sd:         0.4474557145        0.3091488998 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.4209068877        1.4209068877       -3.8159550967
guidesymcheck> mean and sd:         0.4531904155        0.3300208326 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.4913313868        2.3103099698       -3.5579287671
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77603 E=    -119.599387351599     steps=   71 RMS= 0.71530E-02 Markov E=    -120.658859712569     t=     4585.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77604 E=    -118.996803443796     steps=  127 RMS= 0.75256E-02 Markov E=    -120.658859712569     t=     4585.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77605 E=    -120.724118187837     steps=   73 RMS= 0.56438E-02 Markov E=    -120.658859712569     t=     4585.4
guidesymopt> initial guidesym value for identity orientation=    -19.87532326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63955143    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85032125     iterations=    10 aa     0.973762        -2.32893        -1.14236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29597465     iterations=     7 aa      1.22109        0.856644E-01   -0.634577    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12791219     iterations=    17 aa     0.725130         1.68173         1.77408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80219619     iterations=     5 aa      1.30487        -1.08716        0.939160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02776528     iterations=    14 aa     0.498736         3.26912       -0.550122    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73915108     iterations=    24 aa    -0.149740       -0.977190         1.01937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63955143     iterations=    12 aa    -0.456915E-01    -1.00483        -1.61575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63955143     iterations=    16 aa     0.665020       -0.591309        0.317124E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82273734     iterations=    14 aa    -0.454789        -1.94411       -0.916806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63955143     iterations=    18 aa     -2.07154        0.938501        0.339461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12791219     iterations=    11 aa     0.269137        -2.02312        -2.14130    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.73915108     iterations=    10 aa      2.22307        0.544036       -0.682789    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16462066     iterations=    11 aa    -0.688553        0.741823        0.365530E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29597465     iterations=    18 aa     0.321082        -2.32991         1.53945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61939967     iterations=     7 aa     0.952195       -0.292112         1.07336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99510161     iterations=     8 aa     -1.68472       -0.869430        -1.40268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.78678356     iterations=    15 aa     0.209164         2.27009        0.652341E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35260402     iterations=    19 aa     0.272559         2.41773        0.893564    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24990925     iterations=    13 aa     -2.51491        0.852225         2.07018    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73915108     iterations=     7 aa     -1.10716        0.794026        -2.66622    
guidesymopt> BEST orientation guidesym value     -20.73915108     for aa      2.223071227        0.5440360511       -0.6827889965     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7241182     RMS=    0.5643805574E-02
guidesymcheck> mean and sd:         0.4515241752        0.3249304112 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4241994435        0.2880406108 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77606 E=    -120.723350724300     steps=   77 RMS= 0.61021E-02 Markov E=    -120.724118187837     t=     4585.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77607 E=    -119.198018266194     steps=   82 RMS= 0.52559E-02 Markov E=    -120.723350724300     t=     4585.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77608 E=    -119.612713220801     steps=  153 RMS= 0.74816E-02 Markov E=    -120.723350724300     t=     4585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77609 E=    -119.542308257416     steps=  126 RMS= 0.76186E-02 Markov E=    -120.723350724300     t=     4585.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77610 E=    -120.599024148985     steps=   94 RMS= 0.66813E-02 Markov E=    -120.723350724300     t=     4585.8
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.14316027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90638782    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33160149     iterations=    11 aa     -1.78775        -1.97892        0.128296E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07619715     iterations=     7 aa     -1.20057       -0.587933        0.494273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70241300     iterations=     9 aa     -1.19963       -0.469123         2.22698    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05380372     iterations=    12 aa     -1.26011        0.932206         2.23735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35548788     iterations=    18 aa    -0.261732        -1.48808       -0.174272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55250560     iterations=    15 aa    -0.164017         1.01300         1.68745    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38341927     iterations=    10 aa      1.46482        0.106521        0.221800    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31771103     iterations=     9 aa    -0.916879E-01   -0.126012         1.92912    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61357571     iterations=     9 aa     0.829068        0.151144       -0.832981    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13299667     iterations=    12 aa    -0.650822        -1.58221        -1.05909    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33160149     iterations=     7 aa     0.552638       -0.997856E-01    -1.94655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70241300     iterations=    20 aa     -1.13083        0.519011E-04     1.58023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13352885     iterations=     8 aa    -0.507561         1.81844       -0.735872E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74508728     iterations=    11 aa    -0.407069        -1.09562        -1.92247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31771103     iterations=    12 aa    -0.244955E-01    0.188664        -2.82885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35548788     iterations=    10 aa      1.23206         1.24250        -1.07861    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61357571     iterations=    14 aa    -0.483622         1.02300         2.57233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27941062     iterations=    10 aa      1.43470        0.149927       -0.901537    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70241300     iterations=    28 aa      2.32852         1.00810         1.33241    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90638782     iterations=    14 aa     -2.70703         1.31580         1.45143    
guidesymopt> BEST orientation guidesym value     -20.90638782     for aa     -2.707032473         1.315798843         1.451432178     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5990241     RMS=    0.6681276018E-02
guidesymcheck> mean and sd:         0.4061766400        0.2772561146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.7341011412        1.7341011412       -3.6880376393
guidesymcheck> mean and sd:         0.4149148363        0.2788080443 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.3260476415        2.2900113841       -3.5908907653
       2        1.4319772833        1.7804528383       -3.6285065377
guidesymcheck> suggest replacing atom        2 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77611 E=     -120.5994534882 steps=   79 RMS= 0.71696E-02                               t=     4585.9
guidesymcheck> suggest replacing atom       58 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77612 E=     -119.1946934871 steps=   79 RMS= 0.50212E-02                               t=     4585.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77613 E=    -119.092778114069     steps=  124 RMS= 0.76912E-02 Markov E=    -120.599024148985     t=     4586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77614 E=    -120.187073382146     steps=   70 RMS= 0.58003E-02 Markov E=    -120.599024148985     t=     4586.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77615 E=    -118.741966465444     steps=  105 RMS= 0.78010E-02 Markov E=    -120.599024148985     t=     4586.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77616 E=    -119.494402771732     steps=  109 RMS= 0.77675E-02 Markov E=    -120.599024148985     t=     4586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77617 E=    -120.562357804415     steps=   67 RMS= 0.50508E-02 Markov E=    -120.599024148985     t=     4586.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77618 E=    -119.148108287208     steps=  120 RMS= 0.72983E-02 Markov E=    -120.599024148985     t=     4586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77619 E=    -120.157690802402     steps=   66 RMS= 0.71843E-02 Markov E=    -120.599024148985     t=     4586.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77620 E=    -120.438496810980     steps=   99 RMS= 0.78106E-02 Markov E=    -120.599024148985     t=     4586.4
guidesymopt> initial guidesym value for identity orientation=    -20.33767632    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42558028    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82833711     iterations=     9 aa      2.31449        0.516731         1.18284    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42558028     iterations=    11 aa     0.808514         2.97024        0.188226    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37171845     iterations=     8 aa      2.40917       -0.560865         1.18602    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94717423     iterations=    32 aa     -2.34384        0.954816        -1.01133    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.94717423     iterations=    10 aa     0.375821        0.809692        0.878598    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57418592     iterations=    11 aa      1.24759        -1.13556         1.39025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.67622247     iterations=    10 aa      1.91785        -1.58138        0.418014E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42558028     iterations=    17 aa      2.21935        -2.10195       -0.166019    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.22295006     iterations=    12 aa      1.47052         1.71346        0.399338E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36689738     iterations=     7 aa    -0.714325        -2.89638        0.734204E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82833711     iterations=    12 aa      1.28374        -1.66638       -0.904402E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56173109     iterations=     7 aa     -1.30435       -0.133149       -0.943220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52628273     iterations=    11 aa     -1.23560         1.26427        -1.29911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82833711     iterations=    18 aa     -1.19986       -0.182755         1.77387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57244634     iterations=     7 aa      1.13329        -1.23133         2.48776    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.82833711     iterations=     8 aa      1.03778        -1.84073       -0.261789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88879454     iterations=     8 aa     -2.29922        0.220195        0.787799    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67622247     iterations=    10 aa    -0.669171        0.149928        0.998226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21527801     iterations=    15 aa     -1.21581       -0.218516        0.253678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88879454     iterations=    15 aa     0.191591       -0.981349        -1.02940    
guidesymopt> BEST orientation guidesym value     -21.22295006     for aa      1.470518756         1.713461372        0.3993380218E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4384968     RMS=    0.7810618252E-02
guidesymcheck> mean and sd:         0.3816694424        0.2523033047 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3906670439        0.2733935276 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77621 E=    -119.574946196386     steps=   54 RMS= 0.63545E-02 Markov E=    -120.438496810980     t=     4586.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77622 E=    -119.978913341240     steps=   89 RMS= 0.64143E-02 Markov E=    -120.438496810980     t=     4586.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77623 E=    -120.427649107267     steps=   70 RMS= 0.78680E-02 Markov E=    -120.438496810980     t=     4586.5
guidesymopt> initial guidesym value for identity orientation=    -20.20846463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03257182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51620660     iterations=    14 aa     0.555729         1.85531         1.82487    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73552241     iterations=    13 aa     0.695691       -0.600041        0.996977E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87440573     iterations=    14 aa    -0.594900        0.848300       -0.210811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87440573     iterations=    21 aa     -1.01380        0.358793        0.911990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20197022     iterations=     8 aa    -0.558011        -1.92489        -2.03100    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03257182     iterations=    20 aa      1.18142       -0.226705        -1.80850    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51544782     iterations=    20 aa      1.40602       -0.411397        -1.39754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35823601     iterations=     9 aa      2.53176       -0.737601       -0.424534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23641106     iterations=     9 aa     0.393112E-02    -1.77793       -0.950302    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23636028     iterations=     7 aa     -1.47220         1.64039         1.15176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26570808     iterations=    13 aa      1.63181         2.31596       -0.272699    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.03257182     iterations=    15 aa     -2.31493        0.617124        -1.18635    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.28342767     iterations=    13 aa     0.854061         1.95942        -1.41082    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20197022     iterations=     6 aa      1.59029        0.203343E-01    0.782941    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.12141461     iterations=    13 aa     -1.34583         2.27974         1.20800    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34571902     iterations=    11 aa     0.787003        0.672219        -2.26088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44247449     iterations=     8 aa     0.457945        -2.30535        -1.11230    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87440573     iterations=    14 aa      1.48991        -1.49179        0.685799E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51544782     iterations=    10 aa     0.904473        0.983525        0.469808    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03257182     iterations=    13 aa    -0.748880         1.14281         2.36254    
guidesymopt> BEST orientation guidesym value     -21.12141461     for aa     -1.345834454         2.279737141         1.208001367     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4276491     RMS=    0.7868035825E-02
guidesymcheck> mean and sd:         0.4050336298        0.2863214338 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3929974413        0.2668906342 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.2116028317        1.2820898246       -3.4832860043
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77624 E=    -120.427850873100     steps=   74 RMS= 0.67775E-02 Markov E=    -120.427649107267     t=     4586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77625 E=    -120.428030280593     steps=   61 RMS= 0.62385E-02 Markov E=    -120.427850873100     t=     4586.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77626 E=    -120.427337379708     steps=   51 RMS= 0.61793E-02 Markov E=    -120.428030280593     t=     4586.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77627 E=    -119.895625411904     steps=   63 RMS= 0.74656E-02 Markov E=    -120.427337379708     t=     4586.7
guidesymopt> initial guidesym value for identity orientation=    -20.28951116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64569893    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73025690     iterations=    12 aa    -0.278511        -1.36830       -0.563639    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.41433466     iterations=    13 aa      2.29421        0.488775       -0.586452    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.26326110     iterations=    21 aa     0.897955        0.550599       -0.397362    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44002654     iterations=    10 aa     0.981276        0.436152        0.681183    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41433466     iterations=     9 aa    -0.218104       -0.884101         1.02570    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.26326110     iterations=    11 aa    -0.161169         1.18949         1.67760    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51050430     iterations=    10 aa     -2.61828        0.453685       -0.304598E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84706742     iterations=    13 aa      1.92142       -0.907745        0.514169    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.41433466     iterations=    19 aa     0.145892E-01   -0.963483         1.50059    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.26326110     iterations=    19 aa     -2.26438        0.238921        -1.00651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84706742     iterations=    18 aa      1.29205        -1.63433       -0.414247E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41433466     iterations=     9 aa    -0.997604        0.565310        -2.38117    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58431780     iterations=     8 aa      1.60276        -1.28193        -2.21041    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53443728     iterations=    12 aa      1.47379        -2.41247       -0.610808E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.26326110     iterations=    16 aa     -2.05049       -0.635484       -0.558758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49023167     iterations=    12 aa      1.91674       -0.219438       -0.399433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61107453     iterations=    10 aa     -1.40237         1.54792        0.456729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76832087     iterations=    17 aa    -0.198673E-01    0.778667        -1.14686    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46063399     iterations=    13 aa      1.58039        -1.38848       -0.477445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.26326110     iterations=    12 aa     -1.26016         1.07524         2.86167    
guidesymopt> BEST orientation guidesym value     -21.41433466     for aa    -0.2181042520       -0.8841008818         1.025701042     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8956254     RMS=    0.7465569215E-02
guidesymcheck> mean and sd:         0.4306630575        0.4109459600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.5750120340        2.5750120340       -3.4540612169
guidesymcheck> mean and sd:         0.4316899358        0.3675933663 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      25        1.5439461361        1.5587968093       -3.3932120819
      35        1.7039282373        4.2789402713       -3.4540612169
guidesymcheck> suggest replacing atom       35 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77628 E=     -119.7370945132 steps=   71 RMS= 0.75845E-02                               t=     4586.8
guidesymcheck> suggest replacing atom       25 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77629 E=     -118.7003994507 steps=   67 RMS= 0.72579E-02                               t=     4586.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77630 E=    -118.780249693964     steps=  123 RMS= 0.59973E-02 Markov E=    -119.895625411904     t=     4586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77631 E=    -119.532946345915     steps=   91 RMS= 0.74471E-02 Markov E=    -119.895625411904     t=     4586.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77632 E=    -119.345032441704     steps=   71 RMS= 0.75558E-02 Markov E=    -119.895625411904     t=     4587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77633 E=    -119.344367897981     steps=   79 RMS= 0.77526E-02 Markov E=    -119.895625411904     t=     4587.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77634 E=    -119.600269019779     steps=  148 RMS= 0.55721E-02 Markov E=    -119.895625411904     t=     4587.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77635 E=    -118.466087190937     steps=  116 RMS= 0.66085E-02 Markov E=    -119.895625411904     t=     4587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77636 E=    -119.629370227946     steps=  123 RMS= 0.69545E-02 Markov E=    -119.895625411904     t=     4587.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77637 E=    -119.474086838091     steps=  131 RMS= 0.63430E-02 Markov E=    -119.895625411904     t=     4587.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77638 E=    -120.090283854165     steps=   74 RMS= 0.61539E-02 Markov E=    -119.895625411904     t=     4587.4
guidesymopt> initial guidesym value for identity orientation=    -20.19901818    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78394055    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80882651     iterations=    12 aa      2.58792        0.768963        0.925908    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58946790     iterations=    15 aa    -0.499189        -1.57428       -0.402105    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71060165     iterations=    17 aa     -1.07331       -0.477407         2.37002    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78394055     iterations=     7 aa     -1.68612         1.36415        0.125814    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26855087     iterations=     6 aa     0.495376E-01    0.102739         3.13926    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.93113803     iterations=     8 aa     -2.30306        0.410691       -0.933284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23377039     iterations=     9 aa    -0.356696       -0.514667E-02    -1.85342    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.13889870     iterations=     9 aa    -0.244067       -0.906431        0.979722    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18986259     iterations=     9 aa    -0.590005        0.252631       -0.546414    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23119608     iterations=     9 aa    -0.683785       -0.467592         1.52143    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74576664     iterations=    12 aa    -0.299447        -1.15109        0.940221    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44711153     iterations=     7 aa     0.798141         1.33170         1.57752    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80882651     iterations=    12 aa      2.59607        0.168085        0.781399    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80882651     iterations=    13 aa    -0.810859        0.385491E-02     1.63286    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34908754     iterations=    16 aa     0.273109        -1.63648        -2.20967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34176330     iterations=     8 aa     -1.68202         2.34884       -0.334272    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58946790     iterations=    15 aa    -0.182496         1.49995        0.265229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21178749     iterations=    12 aa      1.91797       -0.532104       -0.565381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22643804     iterations=     8 aa     0.579447       -0.188419E-01    -2.99545    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.93113803     iterations=    11 aa     -2.24406       -0.180700       -0.670486    
guidesymopt> BEST orientation guidesym value     -21.13889870     for aa    -0.2440673606       -0.9064308803        0.9797219784     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0902839     RMS=    0.6153860162E-02
guidesymcheck> mean and sd:         0.4352231702        0.4172346229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        2.7305189462        2.7305189462       -3.5143290516
guidesymcheck> mean and sd:         0.4512057628        0.4190873804 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        2.0140943916        2.0857460992       -3.5576105745
       7        2.0413144000        2.9762625314       -3.4275519236
guidesymcheck> suggest replacing atom        7 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77639 E=     -119.0108365759 steps=   72 RMS= 0.78576E-02                               t=     4587.5
guidesymcheck> suggest replacing atom       58 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77640 E=     -120.2489626586 steps=   82 RMS= 0.75904E-02                               t=     4587.5
guidesymcheck> new minimum improves the energy from     -120.0902839     to     -120.2489627    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77641 E=    -119.977835878807     steps=   78 RMS= 0.55663E-02 Markov E=    -120.248962658573     t=     4587.5
guidesymopt> initial guidesym value for identity orientation=    -20.05696323    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96473576    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65537375     iterations=    11 aa      1.90525       -0.496661         1.95899    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02355411     iterations=    23 aa     -2.18248       -0.392587       -0.658504    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.96473576     iterations=    15 aa     0.313958        -1.00979         1.90693    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50207735     iterations=     7 aa    -0.137681        -1.41507        -1.33791    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02355411     iterations=    13 aa      1.05306        0.139757        -1.13082    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26564220     iterations=     8 aa     0.472472       -0.337592        -1.11889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24304880     iterations=    11 aa    -0.636573         1.10518        0.272015    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.96473576     iterations=    12 aa      1.98629        -2.11988        -1.37864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96473576     iterations=    10 aa     -1.03438        0.736827        -2.64921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37956933     iterations=    10 aa      1.25902         1.99210         1.74582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71184826     iterations=     7 aa      2.36607        0.654378         1.03277    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23115294     iterations=    14 aa    -0.261148         1.49315        -2.27015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38033388     iterations=     7 aa     0.912484       -0.312324         2.92918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50207735     iterations=     6 aa     0.996153         1.94675        -1.52162    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65537375     iterations=    13 aa     -1.84834        0.667394         1.79727    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38033388     iterations=     9 aa      1.48047         2.04714       -0.266845    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43366827     iterations=    10 aa    -0.245709        0.538872       -0.967955    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42336991     iterations=     9 aa      1.67069       -0.223921        -2.16641    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96473576     iterations=    16 aa     0.397990E-01   -0.977498         1.43344    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.96473576     iterations=    19 aa     0.482257         2.26239        0.549212    
guidesymopt> BEST orientation guidesym value     -21.02355411     for aa     -2.182483305       -0.3925866286       -0.6585042574     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9778359     RMS=    0.5566298254E-02
guidesymcheck> mean and sd:         0.4250809258        0.2886857263 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4334448197        0.3295859443 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.0446946536        2.8419420261       -2.8052720504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77642 E=    -119.903290203218     steps=   93 RMS= 0.72676E-02 Markov E=    -119.977835878807     t=     4587.6
guidesymopt> initial guidesym value for identity orientation=    -20.35724687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11926546    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.97674573     iterations=    11 aa     0.835474         2.33566        -1.12860    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45030269     iterations=    14 aa     0.130540        0.388672         2.00556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51047063     iterations=    16 aa    -0.476008         1.94951       -0.137178    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97674573     iterations=    15 aa     0.335882E-01    -1.02548        -1.32900    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26849408     iterations=     9 aa     0.709047         1.67541         2.14594    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78273589     iterations=    10 aa     0.367377         2.00527        0.843920    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83097834     iterations=     8 aa    -0.207543        0.957508       -0.888441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30842224     iterations=    12 aa    -0.516619         1.03373        0.517041    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02103813     iterations=    25 aa     0.247272        0.895386         1.50990    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32213370     iterations=     7 aa     0.328995         1.57075         2.44364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78273589     iterations=    10 aa      2.10903       -0.357505        -1.15714    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51279761     iterations=    13 aa     0.329502        -3.07733       -0.249859    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92992876     iterations=    10 aa     -1.79593         2.11769        -1.49636    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65695078     iterations=    14 aa    -0.306969        -2.05661        -1.18962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58441255     iterations=     9 aa     0.784822         1.30755       -0.695545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34074926     iterations=    16 aa     0.626016       -0.941937         1.16833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49113745     iterations=    10 aa     0.193449        -1.74113         2.32280    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55827204     iterations=    10 aa     -1.40980       -0.854918        -1.98770    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51047063     iterations=     5 aa     -2.14403        0.591980         1.16035    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30842224     iterations=     7 aa     -1.68279        -1.49631        -1.22825    
guidesymopt> BEST orientation guidesym value     -21.11926546     for aa     0.8832132811       -0.9648800233         2.623731090     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9032902     RMS=    0.7267636133E-02
guidesymcheck> mean and sd:         0.4411842705        0.3235832685 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5097781022        1.5097781022       -3.6260469136
guidesymcheck> mean and sd:         0.4331303858        0.3224346208 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7952517735        2.7968315258       -3.0035345078
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77643 E=    -120.005869859041     steps=  100 RMS= 0.70882E-02 Markov E=    -119.903290203218     t=     4587.7
guidesymopt> initial guidesym value for identity orientation=    -20.54952766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13326974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71031416     iterations=    10 aa    -0.811487         1.25064        0.986641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71031416     iterations=     8 aa     -1.12874        -1.42953       -0.933161    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.14940965     iterations=     9 aa      1.46348         2.03784        -1.36940    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.06264056     iterations=    19 aa      1.56452        -1.57751        0.135132    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.06264056     iterations=    12 aa    -0.879086        0.386031        0.922540    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.71031416     iterations=    10 aa     -1.62227        0.663338         1.91610    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71031416     iterations=    21 aa    -0.543780         1.34403        0.676666    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60528262     iterations=    10 aa     -1.39770       -0.157236        0.358105    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.13326974     iterations=    16 aa     0.975268        0.249951       -0.942954    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.20320082     iterations=     9 aa     0.897567       -0.357223        -1.72235    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59124661     iterations=     7 aa      2.10350        -1.67942       -0.836948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55884853     iterations=     7 aa     0.367585        -1.70901        -1.41196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06264056     iterations=    18 aa     0.240495         1.02031        -1.63780    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.06264056     iterations=     9 aa    -0.136503        -2.33134       -0.763508    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76000087     iterations=    16 aa      2.27596         1.57256        0.959523    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.14940965     iterations=    15 aa      1.22645        0.194911         1.91256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76000087     iterations=    17 aa     0.492509E-02    0.806661        -1.76775    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.14940965     iterations=    10 aa     0.850988       -0.612885        0.522973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55058605     iterations=    11 aa     -1.53807        0.789692       -0.414501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.14940965     iterations=    10 aa     0.428261         2.23508       -0.971947    
guidesymopt> BEST orientation guidesym value     -21.20320082     for aa     0.8975665462       -0.3572231595        -1.722349871     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0058699     RMS=    0.7088230256E-02
guidesymcheck> mean and sd:         0.4396916147        0.3845089246 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.3357201066        2.3357201066       -3.1551594212
guidesymcheck> mean and sd:         0.4379151512        0.3462805974 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.4890546780        1.5565477503       -3.6472900705
      43        1.6297906500        3.9655107566       -3.1551594212
guidesymcheck> suggest replacing atom       43 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77644 E=     -118.9066102798 steps=   85 RMS= 0.79785E-02                               t=     4587.8
guidesymcheck> suggest replacing atom       62 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77645 E=     -119.7749581176 steps=   92 RMS= 0.61748E-02                               t=     4587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77646 E=    -119.467938207330     steps=  106 RMS= 0.55302E-02 Markov E=    -120.005869859041     t=     4587.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77647 E=    -120.331733494903     steps=  185 RMS= 0.64059E-02 Markov E=    -120.005869859041     t=     4588.0
guidesymopt> initial guidesym value for identity orientation=    -19.90998923    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26364169    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19560391     iterations=    21 aa     -1.39655       -0.293780         1.64213    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94406007     iterations=     9 aa    -0.661068E-01    0.215031        -2.09190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57058224     iterations=    12 aa     -2.28054         1.16330        -1.39876    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15993772     iterations=    22 aa    -0.630645         1.28834        0.677877    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41929421     iterations=    21 aa     -1.30769        -2.20813        -1.38539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10707094     iterations=    12 aa    -0.105780        -1.38311         1.72673    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96812258     iterations=    11 aa     -1.35568        0.778351E-01    0.119748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48930577     iterations=    10 aa     -1.08015        0.335385        -1.92153    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57058224     iterations=    11 aa    -0.350573E-01    -2.22810        0.792856    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14513568     iterations=    13 aa     -1.39324         1.09334         1.08324    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.57058224     iterations=    13 aa      1.15547       -0.126830E-01    -1.58607    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09619186     iterations=    11 aa    -0.719886         1.71395        0.970479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15993772     iterations=    13 aa      1.79239       -0.913179         1.47338    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57058224     iterations=     9 aa     0.863966        0.571245       -0.517459    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36145039     iterations=     7 aa    -0.786352        0.393583        0.542622    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57058224     iterations=    13 aa     -2.24745         1.30673        -1.43659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15993772     iterations=     9 aa     0.475001E-01    -1.74076       -0.270334E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27553300     iterations=    10 aa     0.474685       -0.948483       -0.962390    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36217558     iterations=     8 aa     -1.02158         2.13570       -0.460357    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48930577     iterations=    16 aa    -0.113133        -1.01760         1.30111    
guidesymopt> BEST orientation guidesym value     -20.57058224     for aa     -2.280539695         1.163301372        -1.398764557     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3317335     RMS=    0.6405897910E-02
guidesymcheck> mean and sd:         0.4499034883        0.2934130401 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316409257        0.2773022462 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.3862408888        1.8989621847       -3.2564173597
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77648 E=    -120.021854395065     steps=   92 RMS= 0.53935E-02 Markov E=    -120.331733494903     t=     4588.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77649 E=    -119.027505614212     steps=   96 RMS= 0.78114E-02 Markov E=    -120.331733494903     t=     4588.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77650 E=    -119.917644743644     steps=  153 RMS= 0.67418E-02 Markov E=    -120.331733494903     t=     4588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77651 E=    -120.011711358827     steps=   73 RMS= 0.73300E-02 Markov E=    -120.331733494903     t=     4588.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77652 E=    -119.845628088649     steps=  120 RMS= 0.57841E-02 Markov E=    -120.331733494903     t=     4588.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77653 E=    -119.259371201482     steps=  173 RMS= 0.78903E-02 Markov E=    -120.331733494903     t=     4588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77654 E=    -119.303730379560     steps=  129 RMS= 0.65075E-02 Markov E=    -120.331733494903     t=     4588.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77655 E=    -119.200798164655     steps=  120 RMS= 0.56423E-02 Markov E=    -120.331733494903     t=     4588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77656 E=    -119.750082935617     steps=   75 RMS= 0.72847E-02 Markov E=    -120.331733494903     t=     4588.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77657 E=    -118.980015917787     steps=   84 RMS= 0.57099E-02 Markov E=    -120.331733494903     t=     4588.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77658 E=    -120.158510908663     steps=   63 RMS= 0.68842E-02 Markov E=    -120.331733494903     t=     4588.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77659 E=    -119.276889518754     steps=  120 RMS= 0.59870E-02 Markov E=    -120.331733494903     t=     4588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77660 E=    -119.695091193172     steps=   76 RMS= 0.56802E-02 Markov E=    -120.331733494903     t=     4588.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77661 E=    -120.309556303175     steps=   98 RMS= 0.61154E-02 Markov E=    -120.331733494903     t=     4588.9
guidesymopt> initial guidesym value for identity orientation=    -19.89452929    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36583170    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03560642     iterations=    17 aa     0.182725        -1.28254       -0.174375    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15084396     iterations=    16 aa     -1.26302        -1.36250        -1.13221    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61889367     iterations=    10 aa     -1.68075        -1.32156       -0.221163    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94197493     iterations=    15 aa     -1.04033       -0.673753E-01    0.386915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08420642     iterations=    11 aa     0.180948        -1.39886        0.748539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10726332     iterations=     7 aa    -0.954628         1.16710        -1.25892    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61889367     iterations=    20 aa     0.550982        0.852103        0.260391    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.00129332     iterations=    11 aa    -0.399162       -0.537487        0.802960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40395237     iterations=    19 aa     0.719073       -0.446600        0.169036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91140038     iterations=     8 aa      1.60877        0.228827        0.350848E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.61889367     iterations=    12 aa    -0.451659        -2.14248        0.590721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36583170     iterations=    25 aa    -0.431094        -1.25689        -2.34339    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91205087     iterations=    12 aa     0.271476       -0.453918        0.956058    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85957187     iterations=     8 aa      1.48632       -0.505615        -1.06321    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49958533     iterations=    20 aa    -0.712563         2.30765        0.996103    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07010356     iterations=     8 aa     -1.79079         1.62659        -1.85677    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.84494225     iterations=     8 aa      2.97155       -0.220358       -0.380097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29331656     iterations=    10 aa     -1.15702        -2.02418        -1.62799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85906423     iterations=    12 aa     -1.33685       -0.376667E-01    -2.57658    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40395237     iterations=    10 aa    -0.426764         2.38199       -0.740206    
guidesymopt> BEST orientation guidesym value     -20.61889367     for aa     -1.680750928        -1.321560862       -0.2211630475     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3095563     RMS=    0.6115438826E-02
guidesymcheck> mean and sd:         0.4443500778        0.3008693917 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4106377867        0.2601209525 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.4055713937        2.0333181378       -3.2841254333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77662 E=    -119.178070375355     steps=   95 RMS= 0.72994E-02 Markov E=    -120.309556303175     t=     4589.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77663 E=    -119.150327675569     steps=  216 RMS= 0.64203E-02 Markov E=    -120.309556303175     t=     4589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77664 E=    -118.671979029393     steps=   80 RMS= 0.59864E-02 Markov E=    -120.309556303175     t=     4589.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77665 E=    -119.702019869170     steps=  107 RMS= 0.60603E-02 Markov E=    -120.309556303175     t=     4589.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77666 E=    -119.613605959227     steps=   91 RMS= 0.78664E-02 Markov E=    -120.309556303175     t=     4589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77667 E=    -120.202801852387     steps=   63 RMS= 0.60992E-02 Markov E=    -120.309556303175     t=     4589.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77668 E=    -120.067635465882     steps=   99 RMS= 0.78420E-02 Markov E=    -120.309556303175     t=     4589.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77669 E=    -118.879941259350     steps=  147 RMS= 0.77538E-02 Markov E=    -120.309556303175     t=     4589.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77670 E=    -119.081730810052     steps=  110 RMS= 0.78626E-02 Markov E=    -120.309556303175     t=     4589.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77671 E=    -120.273061504414     steps=   86 RMS= 0.55107E-02 Markov E=    -120.309556303175     t=     4589.6
guidesymopt> initial guidesym value for identity orientation=    -19.97189862    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22368313    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22368313     iterations=    13 aa     0.697533        -1.06751       -0.423525    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70167333     iterations=     9 aa    -0.210578       -0.945735        0.879097    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96543508     iterations=     9 aa      1.82481        0.794524E-01    -2.00147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49708948     iterations=    15 aa    -0.876994        0.235759E-01     1.48172    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16166073     iterations=     8 aa     0.805800         1.65378       -0.652915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29333125     iterations=    14 aa    -0.171200        0.999066         2.08644    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70167333     iterations=    14 aa     0.214019         2.27860        0.653448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52566339     iterations=    12 aa      1.48336        -1.53257       -0.815205E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70488045     iterations=    19 aa     0.325892        0.987629        0.716540    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11559512     iterations=    15 aa     0.793222       -0.231863         1.37009    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13680023     iterations=    15 aa     -1.79196       -0.839462       -0.847300    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52566339     iterations=    12 aa    -0.322102E-01     1.11920        -1.46662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52566339     iterations=    25 aa     0.508193        -2.15782       -0.698878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49708948     iterations=     8 aa      1.62266        -1.69718        0.509293E-02
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59583138     iterations=    11 aa     0.425935       -0.749418       -0.792371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24777781     iterations=    12 aa     0.723073         1.96645        0.917433    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11559512     iterations=     9 aa    -0.854697         2.23268       -0.187786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27045967     iterations=     8 aa     -1.02274        -2.09161        -1.81660    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09510265     iterations=    17 aa    -0.735831         1.81542        0.372384E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70488045     iterations=     9 aa     -2.31720        0.109214        -1.01551    
guidesymopt> BEST orientation guidesym value     -20.70488045     for aa     -2.317197689        0.1092144001        -1.015507783     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2730615     RMS=    0.5510657960E-02
guidesymcheck> mean and sd:         0.4479604858        0.3029343735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4210087128        0.2838665505 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.4398652054        2.2684143389       -3.4346570402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77672 E=    -120.505112999653     steps=   77 RMS= 0.72729E-02 Markov E=    -120.273061504414     t=     4589.6
guidesymopt> initial guidesym value for identity orientation=    -20.00850928    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78475346    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24775410     iterations=    23 aa      1.36256         1.20863        -1.39442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.78475346     iterations=    14 aa    -0.859726         1.07260         2.44718    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13977650     iterations=    10 aa    -0.176392        0.181299       -0.879190    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20074464     iterations=    10 aa     0.425933        -1.48915         2.35155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20074464     iterations=    10 aa     -1.19718        0.426271        -1.43095    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07475312     iterations=    12 aa     0.183220       -0.490072        0.650504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66200020     iterations=    19 aa     -2.40032       -0.665917        0.876668    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78475346     iterations=    14 aa     0.193776E-01     1.08493         1.24619    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51685815     iterations=    17 aa      2.11228       -0.580241        0.503646    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25403616     iterations=    11 aa     -1.07918         1.13631         1.13192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25180428     iterations=    11 aa     -1.48742        -1.60330         1.32975    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51685815     iterations=    13 aa      2.29088        0.530458         1.02561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51685815     iterations=    14 aa    -0.865905        0.499965        0.332918    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00695016     iterations=     7 aa    -0.589729        0.701704        -2.70983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51685815     iterations=    12 aa     0.360735        -2.23303       -0.796035    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66200020     iterations=     8 aa     0.778351       -0.327040        0.462584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16944892     iterations=     8 aa    -0.839211E-01   -0.837858        -1.30777    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.78475346     iterations=    11 aa      1.18149       -0.217266        -1.88847    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20074464     iterations=     7 aa     -1.20333        0.337805        -1.31342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00528947     iterations=    14 aa     0.228320         1.28601       -0.992582    
guidesymopt> BEST orientation guidesym value     -20.78475346     for aa    -0.8597262517         1.072599435         2.447180680     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5051130     RMS=    0.7272946646E-02
guidesymcheck> mean and sd:         0.4216377235        0.2662930276 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4378907657        0.2964350056 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77673 E=    -120.475595031634     steps=  110 RMS= 0.77323E-02 Markov E=    -120.505112999653     t=     4589.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77674 E=    -120.229223422221     steps=   83 RMS= 0.69505E-02 Markov E=    -120.505112999653     t=     4589.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77675 E=    -119.713799564618     steps=  164 RMS= 0.76238E-02 Markov E=    -120.505112999653     t=     4589.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77676 E=    -119.185128293640     steps=  158 RMS= 0.73710E-02 Markov E=    -120.505112999653     t=     4590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77677 E=    -119.292463742346     steps=   95 RMS= 0.60697E-02 Markov E=    -120.505112999653     t=     4590.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77678 E=    -120.060921979090     steps=   94 RMS= 0.77000E-02 Markov E=    -120.505112999653     t=     4590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77679 E=    -120.071639652827     steps=   69 RMS= 0.53811E-02 Markov E=    -120.505112999653     t=     4590.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77680 E=    -120.638297630558     steps=   78 RMS= 0.73079E-02 Markov E=    -120.505112999653     t=     4590.1
guidesymopt> initial guidesym value for identity orientation=    -20.17989924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20468857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12597837     iterations=     9 aa      1.39432        -1.13476       -0.820561    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82704707     iterations=     9 aa     0.873132        0.272247         1.57392    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82704707     iterations=     6 aa     0.873750        0.214980         1.46076    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20468857     iterations=    16 aa     0.287212E-01   -0.587717E-01     1.46384    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82704707     iterations=    10 aa     -2.39028       -0.550005        0.732262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97682765     iterations=     5 aa      1.06380         1.56669         1.33795    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02693678     iterations=    10 aa      1.14542        0.741394       -0.826881    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20468857     iterations=    14 aa    -0.826837E-01    0.511516E-02    -2.70890    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24458294     iterations=    11 aa     0.119649        0.739695E-01    -1.58173    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84158798     iterations=     7 aa    -0.721964        0.703395       -0.241430E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.82704707     iterations=    13 aa     -1.84622         1.41936       -0.119495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90501473     iterations=     9 aa     -1.65621       -0.442306        -1.57288    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84158798     iterations=    16 aa    -0.528824        0.871124       -0.485844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54867031     iterations=    10 aa     -2.22989         1.24191        -1.37791    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82704707     iterations=    16 aa     -1.56245         1.74975       -0.304905    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.85050202     iterations=     8 aa      2.10750        -1.89358        -1.41138    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.84158798     iterations=    11 aa     -1.77231        -2.05277        -1.49393    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16225268     iterations=     9 aa      1.15136         2.34812        0.957879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82704707     iterations=    14 aa     0.777898        0.760535         2.43244    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.59748300     iterations=    11 aa    -0.845552         1.98257       -0.593544    
guidesymopt> BEST orientation guidesym value     -20.85050202     for aa      2.107497942        -1.893579700        -1.411383417     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6382976     RMS=    0.7307875414E-02
guidesymcheck> mean and sd:         0.4006078995        0.2971117462 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      16        1.3305797856        1.3305797856       -2.7742286597
      36        1.3623219577        1.3623219577       -3.6012020592
guidesymcheck> suggest replacing atom       36 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77681 E=     -119.5304873473 steps=   77 RMS= 0.65625E-02                               t=     4590.2
guidesymcheck> suggest replacing atom       16 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77682 E=     -119.9970772026 steps=   70 RMS= 0.71181E-02                               t=     4590.3
guidesymcheck> mean and sd:         0.4049753732        0.2796465569 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77683 E=    -119.017237046806     steps=  119 RMS= 0.77824E-02 Markov E=    -120.638297630558     t=     4590.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77684 E=    -120.637283672980     steps=  125 RMS= 0.79455E-02 Markov E=    -120.638297630558     t=     4590.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77685 E=    -119.674642406790     steps=  115 RMS= 0.74494E-02 Markov E=    -120.637283672980     t=     4590.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77686 E=    -121.070023600388     steps=  131 RMS= 0.60987E-02 Markov E=    -120.637283672980     t=     4590.6
guidesymopt> initial guidesym value for identity orientation=    -19.62350674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18340752    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83895035     iterations=    12 aa    -0.286598        0.681397        0.717811    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84398323     iterations=    13 aa     0.406086        0.129124         2.17074    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90080076     iterations=    16 aa     0.935054        -1.70741       -0.813014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.98163629     iterations=     6 aa    -0.282497         1.90660        -2.09659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82282691     iterations=     9 aa      1.37131        0.549763        -2.16804    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26695889     iterations=    23 aa    -0.269453E-03    0.857633         1.59689    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87289900     iterations=    11 aa     0.564183        -1.40122         1.48548    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.29979185     iterations=     9 aa    -0.329293        0.865535       -0.169413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09339625     iterations=    12 aa     -1.34051        -1.58798       -0.141538    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26151032     iterations=     8 aa     0.854885        0.658707E-01     1.19230    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87289900     iterations=     8 aa     -1.38455       -0.449184        -1.24204    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.36240503     iterations=    19 aa      1.05904       -0.137168         1.53760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88141793     iterations=    11 aa     0.118436        0.232277        0.736403    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87289900     iterations=     8 aa     -1.31088       -0.565666        -1.08916    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88141793     iterations=    16 aa     -2.71100         1.34334       -0.359718    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.60571943     iterations=    13 aa     -2.07890         1.89791         1.41356    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75432426     iterations=    10 aa    -0.511913         1.97605        -1.48843    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02704825     iterations=     9 aa     0.988336         3.06336        0.321423    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.60571943     iterations=    16 aa     0.127654         2.31695        0.745501    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26151032     iterations=     8 aa     -2.41898       -0.296935        0.649556    
guidesymopt> BEST orientation guidesym value     -20.60571943     for aa     0.1276537274         2.316953043        0.7455011980     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0700236     RMS=    0.6098740713E-02
guidesymcheck> mean and sd:         0.4388716194        0.3344167349 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.4607756240        1.4607756240       -3.4855560903
      41        1.5261155599        1.5261155599       -3.3967391231
guidesymcheck> suggest replacing atom       41 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77687 E=     -119.1646207205 steps=   52 RMS= 0.59474E-02                               t=     4590.6
guidesymcheck> suggest replacing atom       42 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77688 E=     -121.0697274187 steps=   55 RMS= 0.65338E-02                               t=     4590.7
guidesymcheck> mean and sd:         0.4284446520        0.3008755526 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77689 E=    -120.114912001143     steps=   84 RMS= 0.72274E-02 Markov E=    -121.070023600388     t=     4590.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77690 E=    -121.069733563811     steps=   63 RMS= 0.77662E-02 Markov E=    -121.070023600388     t=     4590.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77691 E=    -120.533326496853     steps=   79 RMS= 0.63892E-02 Markov E=    -121.069733563811     t=     4590.8
guidesymopt> initial guidesym value for identity orientation=    -19.65704351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51035256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38037570     iterations=    16 aa     -2.41555       -0.828045         1.01523    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97718294     iterations=     8 aa    -0.926825         1.36879        0.890758    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91588264     iterations=     7 aa     -1.17692         1.45688        -1.47355    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25286036     iterations=     7 aa    -0.850382       -0.294949         2.22336    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51035256     iterations=    11 aa      2.10355        0.548449       -0.588792    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.51035256     iterations=    17 aa      1.43142         1.55977        0.851132E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.51035256     iterations=    23 aa    -0.325301        -1.01629        0.915453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97199154     iterations=    14 aa     -2.73258        -1.62989       -0.328716    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97718294     iterations=    21 aa      1.11770         1.28363        -1.13301    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38037570     iterations=    18 aa     0.897820       -0.106033         1.17579    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97718294     iterations=    12 aa      1.25930        -1.15553         1.24705    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69233382     iterations=    12 aa      1.18331        0.813188E-01    0.487478    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.51035256     iterations=    31 aa      1.11347         1.81795        0.313748    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90958720     iterations=     9 aa     -1.20506        -2.23429       -0.186124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69233382     iterations=     9 aa    -0.813305        -2.37499         1.65484    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46142455     iterations=    11 aa    -0.279997E-02   -0.945166         1.72946    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38037570     iterations=    10 aa     -2.11148        -1.80523         1.24637    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.51035256     iterations=    15 aa     -1.17077        0.481710        -2.04944    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87775917     iterations=     8 aa     -2.84981       -0.192273        -1.06621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32783189     iterations=    10 aa     0.503496        0.610640        0.227443    
guidesymopt> BEST orientation guidesym value     -20.51035256     for aa      1.431424907         1.559766748        0.8511321173E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5333265     RMS=    0.6389174502E-02
guidesymcheck> mean and sd:         0.4609104777        0.3179936543 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.4524303846        1.4524303846       -3.4393634653
      41        1.5235288380        1.5235288380       -3.3907085261
guidesymcheck> suggest replacing atom       41 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77692 E=     -119.2724411080 steps=   70 RMS= 0.60902E-02                               t=     4590.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77693 E=     -119.0226805786 steps=   58 RMS= 0.52603E-02                               t=     4590.9
guidesymcheck> mean and sd:         0.4594176675        0.3372697068 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.6755720184        3.1280024030       -2.9882836236
      42        1.7183574620        2.3649480139       -3.0116407277
guidesymcheck> suggest replacing atom       42 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77694 E=     -119.7665518805 steps=   96 RMS= 0.72048E-02                               t=     4590.9
guidesymcheck> suggest replacing atom       45 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77695 E=     -119.6399629982 steps=   71 RMS= 0.75645E-02                               t=     4591.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77696 E=    -119.014943275248     steps=  111 RMS= 0.67101E-02 Markov E=    -120.533326496853     t=     4591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77697 E=    -120.533156248215     steps=   66 RMS= 0.73260E-02 Markov E=    -120.533326496853     t=     4591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77698 E=    -118.867023878218     steps=   63 RMS= 0.71096E-02 Markov E=    -120.533156248215     t=     4591.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77699 E=    -119.933208172518     steps=   94 RMS= 0.68317E-02 Markov E=    -120.533156248215     t=     4591.2
guidesymopt> initial guidesym value for identity orientation=    -19.78116450    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39998452    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39998452     iterations=    11 aa     0.878996        -2.38773         1.08423    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41297016     iterations=    16 aa    -0.116042        -1.02828        -1.44000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82005150     iterations=     7 aa     -1.26160        -1.02910        0.874829    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78236368     iterations=    13 aa      1.88877        0.796710        -1.74473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82715217     iterations=     9 aa     -1.87605        0.891693         1.88026    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.74021306     iterations=     9 aa    -0.336299        0.640381         1.16717    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53008311     iterations=    11 aa      2.29265       -0.282883        -1.01708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41297016     iterations=    13 aa      1.14120        0.542356         2.42792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39998452     iterations=    14 aa      1.42055        -2.25737         1.22618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.82005150     iterations=    11 aa      1.24718         1.09774        0.924021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06185436     iterations=    10 aa     0.655627       -0.818148       -0.885799    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.74021306     iterations=     8 aa     -2.28214        -1.31336       -0.744166    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82005150     iterations=     7 aa    -0.777460         1.80730        -1.91159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82005150     iterations=    10 aa    -0.509434        -1.81970         1.76270    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39998452     iterations=    17 aa      1.09509        -2.34791         1.14488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39998452     iterations=    12 aa     -2.25378       -0.573641       -0.580530    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39998452     iterations=     7 aa     -2.37604       -0.148273       -0.761970    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90751608     iterations=    21 aa     0.164368       -0.740740        -1.88911    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.82456562     iterations=     9 aa    -0.182631        0.970693       -0.415294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.97977752     iterations=     7 aa      2.57582        -1.35749        0.348659E-01
guidesymopt> BEST orientation guidesym value     -20.53008311     for aa      2.292647855       -0.2828832105        -1.017083536     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9332082     RMS=    0.6831656722E-02
guidesymcheck> mean and sd:         0.4447426278        0.3198718150 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.4399057386        1.4399057386       -3.7367001048
      36        1.5150329127        1.5150329127       -2.7050999174
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77700 E=     -119.4709874334 steps=  105 RMS= 0.71286E-02                               t=     4591.3
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77701 E=     -120.3167458095 steps=  138 RMS= 0.49689E-02                               t=     4591.4
guidesymcheck> mean and sd:         0.4491916854        0.3280660473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.7847655177        3.2246712563       -2.9760456593
guidesymcheck> new minimum improves the energy from     -119.9332082     to     -120.3167458    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77702 E=    -120.363987259930     steps=   88 RMS= 0.70021E-02 Markov E=    -120.316745809513     t=     4591.4
guidesymopt> initial guidesym value for identity orientation=    -19.70335106    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13279682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92002729     iterations=    19 aa     -1.38647        -1.98409        -1.06291    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03490883     iterations=    19 aa     0.870278        0.744086        0.244971    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05809149     iterations=     9 aa      1.56509        -1.15890        0.847988E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72833827     iterations=    13 aa      1.92564        -2.40479       -0.788026    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.13279682     iterations=    11 aa      1.08177        0.564711       -0.673192    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.28650866     iterations=    10 aa      1.63693        -1.65734        0.221337E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08189849     iterations=     8 aa     -1.62963        -1.22861        -2.38303    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05809149     iterations=     9 aa    -0.663285         1.01225       -0.507385    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08189849     iterations=    10 aa     0.348717        -1.40668       -0.659484    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67346958     iterations=     8 aa     0.953212       -0.342570         2.60082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88712459     iterations=    16 aa      2.41904         1.85155        0.481402    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18654969     iterations=    10 aa      1.12212       -0.170810         1.03612    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18870684     iterations=    16 aa     0.907341       -0.982274         2.60461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10107323     iterations=    15 aa    -0.876990       -0.974252E-01    -1.10562    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18870684     iterations=    18 aa      2.41265       -0.381443        -1.06258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.68571396     iterations=    10 aa      1.32826         1.63654         1.76109    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08189849     iterations=    10 aa     0.151783        -1.46916       -0.887229    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.28650866     iterations=     8 aa      2.31321       -0.608038        0.525879    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68520611     iterations=    11 aa    -0.533469       -0.495382         1.75894    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08189849     iterations=    18 aa      1.30172       -0.660303        0.753639    
guidesymopt> BEST orientation guidesym value     -20.28650866     for aa      2.313212349       -0.6080383253        0.5258789045     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3639873     RMS=    0.7002059646E-02
guidesymcheck> mean and sd:         0.4687144369        0.3082069592 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4972962439        0.3485042263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6036654522        2.3217269545       -3.5514565402
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77703 E=    -120.494775464424     steps=   68 RMS= 0.77139E-02 Markov E=    -120.363987259930     t=     4591.5
guidesymopt> initial guidesym value for identity orientation=    -19.73081011    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25879070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03189196     iterations=    11 aa     0.960671         1.81224        -1.56157    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97476008     iterations=    10 aa     -1.50759         1.06211         1.56450    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28590524     iterations=    19 aa     0.449133        -1.03466         2.09168    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97179755     iterations=    10 aa    -0.441403         2.67723         1.85177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25879070     iterations=    18 aa     -2.20570         1.09146        -1.23920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82917226     iterations=    11 aa    -0.112184        -2.59959       -0.456111    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25879070     iterations=    14 aa     -2.20084         1.11235        -1.24624    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93506281     iterations=    13 aa      2.20635        -1.64072        0.844214    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.28590524     iterations=    22 aa     0.316121        -1.03514         1.89067    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94218077     iterations=     9 aa      1.71804         1.30741        -1.65542    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.28590524     iterations=    13 aa      2.17265        0.722822       -0.555227    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25879070     iterations=    18 aa    -0.103904         1.15764         1.73306    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06838019     iterations=    16 aa     0.233230         1.31955        -2.31847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25879070     iterations=    24 aa    -0.196566         1.17521         1.86637    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00480826     iterations=    12 aa     -1.98520        -2.20191        0.893572E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72758680     iterations=     8 aa     -1.44743         1.77205        -1.03979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19943434     iterations=    17 aa      1.35977        0.835867         2.18131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25879070     iterations=    11 aa     0.825050        0.574928       -0.169236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93506281     iterations=     7 aa     0.747874        0.234725        -2.02049    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15232498     iterations=    12 aa      1.37474       -0.489820        -2.37486    
guidesymopt> BEST orientation guidesym value     -20.28590524     for aa      2.172647387        0.7228221260       -0.5552267721     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4947755     RMS=    0.7713883281E-02
guidesymcheck> mean and sd:         0.4929892407        0.3677980088 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        2.1478916072        2.1478916072       -3.3194431084
guidesymcheck> mean and sd:         0.5145345556        0.3710352358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8196129258        1.9324944423       -3.3011710694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77704 E=    -119.873696380795     steps=   97 RMS= 0.78197E-02 Markov E=    -120.494775464424     t=     4591.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77705 E=    -120.153387056653     steps=  173 RMS= 0.72993E-02 Markov E=    -120.494775464424     t=     4591.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77706 E=    -120.388320125591     steps=  175 RMS= 0.74000E-02 Markov E=    -120.494775464424     t=     4591.8
guidesymopt> initial guidesym value for identity orientation=    -19.81787827    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53307146    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07074956     iterations=    10 aa      1.01518       -0.897998        0.445370    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31329242     iterations=    11 aa      2.27241       -0.128357       -0.647686    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29082506     iterations=    16 aa    -0.460125        0.897295         2.17014    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94698187     iterations=    12 aa      1.14462        0.984799E-01    0.756183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90806702     iterations=     8 aa    -0.942250        -1.62705       -0.376138    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24069365     iterations=    14 aa     0.954715        0.479462       -0.179781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.66676935     iterations=     8 aa     0.999424E-01   -0.742349        0.282885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06253249     iterations=    17 aa    -0.623438        -1.22189       -0.424323E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90897248     iterations=     8 aa      1.28798        -1.32658        -1.11345    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48005301     iterations=    10 aa      2.32144       -0.176092       -0.988196    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00551804     iterations=    12 aa    -0.638952E-01   -0.323960        0.986987    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24069365     iterations=    12 aa     -1.13003        -1.79416        0.537552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90806702     iterations=    11 aa     0.937488        -1.75939         1.00144    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24932142     iterations=     7 aa    -0.123925         1.05846         2.09522    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.63772722     iterations=    14 aa    -0.804015E-01    0.808410        -1.18402    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05577063     iterations=    13 aa      1.39776       -0.613000         2.69586    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48005301     iterations=    13 aa     -2.16352         1.79589         1.53222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94698187     iterations=     7 aa      1.06692       -0.333762        0.629226E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88632285     iterations=    21 aa     -2.15278        0.617697       -0.407764    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.63772722     iterations=    10 aa      1.37849        -1.94163       -0.100960    
guidesymopt> BEST orientation guidesym value     -20.63772722     for aa    -0.8040154618E-01    0.8084097533        -1.184022518     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3883201     RMS=    0.7400017792E-02
guidesymcheck> mean and sd:         0.4774366595        0.3872354616 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      60        1.8930731166        1.8930731166       -3.8360399694
guidesymcheck> mean and sd:         0.4564630810        0.3506322478 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.5894185060        3.1442669295       -3.6902596694
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77707 E=    -119.786846670336     steps=   78 RMS= 0.77924E-02 Markov E=    -120.388320125591     t=     4591.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77708 E=    -119.883590556258     steps=  146 RMS= 0.75115E-02 Markov E=    -120.388320125591     t=     4591.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77709 E=    -119.869491224745     steps=   66 RMS= 0.78097E-02 Markov E=    -120.388320125591     t=     4592.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77710 E=    -119.786184124758     steps=   98 RMS= 0.62707E-02 Markov E=    -120.388320125591     t=     4592.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77711 E=    -120.086626445594     steps=   96 RMS= 0.60982E-02 Markov E=    -120.388320125591     t=     4592.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77712 E=    -120.741430715394     steps=   76 RMS= 0.75271E-02 Markov E=    -120.388320125591     t=     4592.1
guidesymopt> initial guidesym value for identity orientation=    -19.67482308    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18257670    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34531393     iterations=    10 aa     0.560645         2.07108        0.504368    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47164074     iterations=    25 aa     -1.42930         1.55230       -0.430283E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75602593     iterations=     6 aa     0.227728E-01   -0.438616         1.14758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18054809     iterations=    13 aa    -0.999441        0.501877        -1.87031    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82891383     iterations=    12 aa     0.477090        -1.60367        0.692624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00584749     iterations=    11 aa      1.10365        -3.07922       -0.204977    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00030551     iterations=    11 aa     -2.28556       -0.695311        -1.93252    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97059028     iterations=     8 aa     -2.23545       -0.574298         2.12616    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18257670     iterations=    23 aa     0.664998        0.621208        0.302704    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00030551     iterations=    12 aa      2.27430        0.132746         1.81505    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88688711     iterations=    13 aa    -0.727446        -2.65252        0.696425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91273258     iterations=    18 aa     0.651422         2.23306         1.81351    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22670518     iterations=    15 aa    -0.990886        0.196013        0.397563    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00584749     iterations=    13 aa     0.634143E-01   -0.191320         1.43415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31369949     iterations=     6 aa     -1.04059        -2.42459        -1.08708    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99400989     iterations=     7 aa     -1.01015        -2.41580         1.58032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75602593     iterations=     8 aa    -0.264321       -0.322193       -0.308174    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.47164074     iterations=    26 aa     0.974940       -0.408174        0.715731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75108643     iterations=    11 aa     0.731049       -0.752387        -1.52596    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89173815     iterations=    14 aa      1.04743        -1.16568        -1.03077    
guidesymopt> BEST orientation guidesym value     -20.47164074     for aa     0.9749399549       -0.4081738464        0.7157306766     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7414307     RMS=    0.7527116517E-02
guidesymcheck> mean and sd:         0.5190206631        0.3563986142 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5186600624        0.3611595039 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77713 E=    -120.554566033549     steps=   69 RMS= 0.54362E-02 Markov E=    -120.741430715394     t=     4592.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77714 E=    -120.441570849178     steps=  101 RMS= 0.77814E-02 Markov E=    -120.741430715394     t=     4592.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77715 E=    -119.490377765141     steps=   77 RMS= 0.68401E-02 Markov E=    -120.741430715394     t=     4592.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77716 E=    -119.698547254367     steps=  101 RMS= 0.61785E-02 Markov E=    -120.741430715394     t=     4592.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77717 E=    -119.935126066261     steps=   70 RMS= 0.77893E-02 Markov E=    -120.741430715394     t=     4592.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77718 E=    -120.231155739232     steps=  118 RMS= 0.61484E-02 Markov E=    -120.741430715394     t=     4592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77719 E=    -120.494044536339     steps=   53 RMS= 0.66122E-02 Markov E=    -120.741430715394     t=     4592.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77720 E=    -119.913682487011     steps=  101 RMS= 0.76358E-02 Markov E=    -120.741430715394     t=     4592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77721 E=    -120.375459773363     steps=  114 RMS= 0.61366E-02 Markov E=    -120.741430715394     t=     4592.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77722 E=    -121.018045602014     steps=   90 RMS= 0.76319E-02 Markov E=    -120.741430715394     t=     4592.7
guidesymopt> initial guidesym value for identity orientation=    -19.68886697    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54447916    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.89710970     iterations=     8 aa     -2.26987       -0.299564        -1.43769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99754204     iterations=     8 aa     -2.13294        0.321872         1.20092    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54447916     iterations=     7 aa    -0.662919        -1.17666        -2.30318    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02496334     iterations=    18 aa    -0.850794        -1.42742         2.33470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05607214     iterations=    10 aa      1.66205         1.43336        0.174546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09385852     iterations=    14 aa     -2.07244       -0.368792        0.539036    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05405968     iterations=    12 aa     -2.78570        0.191231       -0.956497    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05264720     iterations=     8 aa     -1.77962        0.294052        0.713885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91479430     iterations=     8 aa     -1.39357       -0.778248        -1.49923    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28603090     iterations=    11 aa    -0.904991       -0.200871         1.80364    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.91287401     iterations=    15 aa      1.53145       -0.267938       -0.119668    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93534124     iterations=     9 aa    -0.740215         1.37841         1.11041    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.82830707     iterations=    11 aa    -0.855832        0.187891       -0.202515    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05651970     iterations=    12 aa     -1.37233        -1.17091        -2.16172    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54447916     iterations=    13 aa      2.71570         1.36942        -1.63137    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92829491     iterations=    12 aa     0.729091        -1.61171        0.243447    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96067734     iterations=     8 aa     0.808256E-01   -0.251491       -0.361297    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91493875     iterations=     9 aa     0.712529         2.76748        0.385518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93534124     iterations=    10 aa     -1.02533        -1.38455       -0.658468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89710970     iterations=    18 aa    -0.197826        -1.94236        0.216636    
guidesymopt> BEST orientation guidesym value     -20.54447916     for aa    -0.6629189039        -1.176663683        -2.303177132     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0180456     RMS=    0.7631852945E-02
guidesymcheck> mean and sd:         0.5189949208        0.3421853545 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5072745314        0.3192509634 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77723 E=    -120.339004387392     steps=   73 RMS= 0.58993E-02 Markov E=    -121.018045602014     t=     4592.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77724 E=    -120.081457432192     steps=  112 RMS= 0.53905E-02 Markov E=    -121.018045602014     t=     4592.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77725 E=    -120.569412108944     steps=   62 RMS= 0.60098E-02 Markov E=    -121.018045602014     t=     4592.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77726 E=    -120.967504470328     steps=   68 RMS= 0.64021E-02 Markov E=    -121.018045602014     t=     4592.9
guidesymopt> initial guidesym value for identity orientation=    -19.84500628    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.14819481    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01495719     iterations=    15 aa    -0.180998        -2.18526        -1.72187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12668048     iterations=     8 aa    -0.849572         1.10577        -2.64725    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96592810     iterations=    12 aa      1.97384        0.395587        -1.74576    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.19734831     iterations=    15 aa    -0.876406       -0.531657       -0.731497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01495719     iterations=    14 aa      1.50973       -0.941958       -0.279850    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95394807     iterations=     9 aa    -0.298517        0.477541        -1.67863    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.19734831     iterations=    12 aa     0.679867        -1.05950         2.14467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01495719     iterations=     8 aa     -1.00673        0.978384       -0.679627    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87414765     iterations=    14 aa     0.483518       -0.351306E-01    0.864660    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06825943     iterations=     7 aa    -0.471749        0.121823        -1.65507    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.40039078     iterations=    18 aa    -0.411056        -1.11102        -1.99436    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97209087     iterations=     9 aa     0.300740        0.342783E-01     2.53479    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10778963     iterations=    18 aa    -0.632008E-01    0.654371        0.822204    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12668048     iterations=    20 aa    -0.682996       -0.694755        0.410997    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00326825     iterations=    16 aa     0.171620         2.22417        -2.19958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16318969     iterations=    11 aa      1.20277        -1.74167       -0.256760    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.40039078     iterations=    14 aa     0.493323         2.32961        -1.03060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01495719     iterations=    16 aa      1.08809         2.04642         1.87997    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97209087     iterations=    13 aa    -0.369806         2.89826       -0.931621E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03290695     iterations=    12 aa      2.54062        0.292449         1.23690    
guidesymopt> BEST orientation guidesym value     -20.40039078     for aa     0.4933232634         2.329610819        -1.030604154     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9675045     RMS=    0.6402115349E-02
guidesymcheck> mean and sd:         0.5150226650        0.3440841329 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5438657916        0.3960194788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77727 E=    -119.705230316784     steps=  109 RMS= 0.64178E-02 Markov E=    -120.967504470328     t=     4593.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77728 E=    -120.307921191729     steps=  131 RMS= 0.71819E-02 Markov E=    -120.967504470328     t=     4593.1
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77729 E=    -118.024145327881     steps=  132 RMS= 0.76879E-02 Markov E=    -120.967504470328     t=     4593.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77730 E=    -121.020976156101     steps=   74 RMS= 0.74292E-02 Markov E=    -120.967504470328     t=     4593.2
guidesymopt> initial guidesym value for identity orientation=    -19.69847345    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42293185    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51998596     iterations=    12 aa    -0.545566         2.23876         1.15666    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45552503     iterations=    10 aa    -0.173699        -2.36764        0.701985    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.88863649     iterations=     8 aa     -1.25915        -1.52311        -2.31843    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42293185     iterations=    17 aa     0.831986       -0.433315        0.563561    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51998596     iterations=    11 aa     -1.25306        0.510742        -2.11054    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32030671     iterations=     9 aa      1.25186        -1.42361         2.29175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97475768     iterations=    12 aa     0.150455        -1.99676        -2.03230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42293185     iterations=    18 aa     0.922867       -0.270324        0.923962    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88863649     iterations=    19 aa     0.770374         1.93991        -1.65209    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88068981     iterations=    10 aa     -1.20470        -1.30968        0.350150    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92747262     iterations=     8 aa     0.632301         1.41896         2.45098    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.51998596     iterations=    10 aa      1.59160         1.32036       -0.147069    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94393173     iterations=    10 aa    -0.197844       -0.354462        -2.26256    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91440395     iterations=    16 aa      1.74598        -2.10879       -0.465024    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51998596     iterations=     9 aa    -0.323600        -1.06512        0.834007    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29662678     iterations=    11 aa    -0.846289       -0.927101         2.14774    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32030671     iterations=    12 aa     -1.87329         1.59693         2.02302    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94393173     iterations=    10 aa     0.181979       -0.267791       -0.742379E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92747262     iterations=     7 aa     0.439041        -1.21050        -1.66367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28955221     iterations=    14 aa    -0.944072       -0.426886         2.02460    
guidesymopt> BEST orientation guidesym value     -20.51998596     for aa    -0.5455656578         2.238761616         1.156661790     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0209762     RMS=    0.7429155699E-02
guidesymcheck> mean and sd:         0.4926300651        0.3612319199 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5289643822        0.4393439669 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        2.0018049352        3.4572466302       -3.0293232868
      63        2.4024862489        3.9129850476       -3.6211165792
guidesymcheck> suggest replacing atom       63 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77731 E=     -120.0987448588 steps=  123 RMS= 0.77213E-02                               t=     4593.3
guidesymcheck> suggest replacing atom       43 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77732 E=     -119.9307921012 steps=   97 RMS= 0.67940E-02                               t=     4593.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77733 E=    -119.936858378607     steps=   93 RMS= 0.67209E-02 Markov E=    -121.020976156101     t=     4593.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77734 E=    -120.240979982528     steps=   69 RMS= 0.65034E-02 Markov E=    -121.020976156101     t=     4593.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77735 E=    -120.602847812235     steps=   68 RMS= 0.77012E-02 Markov E=    -121.020976156101     t=     4593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77736 E=    -119.993847608656     steps=  133 RMS= 0.74891E-02 Markov E=    -121.020976156101     t=     4593.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77737 E=    -121.018173530115     steps=   81 RMS= 0.78425E-02 Markov E=    -121.020976156101     t=     4593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77738 E=    -119.771889410876     steps=   96 RMS= 0.68517E-02 Markov E=    -121.018173530115     t=     4593.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77739 E=    -121.018765220518     steps=   86 RMS= 0.69201E-02 Markov E=    -121.018173530115     t=     4593.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77740 E=    -119.256659450745     steps=  106 RMS= 0.78934E-02 Markov E=    -121.018765220518     t=     4593.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77741 E=    -119.564650440957     steps=  155 RMS= 0.64683E-02 Markov E=    -121.018765220518     t=     4593.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77742 E=    -120.881345743463     steps=   53 RMS= 0.70414E-02 Markov E=    -121.018765220518     t=     4593.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77743 E=    -119.724472010650     steps=  147 RMS= 0.75275E-02 Markov E=    -121.018765220518     t=     4594.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77744 E=    -118.732630096718     steps=  146 RMS= 0.74627E-02 Markov E=    -121.018765220518     t=     4594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77745 E=    -121.018214887346     steps=   94 RMS= 0.56214E-02 Markov E=    -121.018765220518     t=     4594.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77746 E=    -119.181561559562     steps=  145 RMS= 0.75267E-02 Markov E=    -121.018214887346     t=     4594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77747 E=    -121.020315984170     steps=   64 RMS= 0.79389E-02 Markov E=    -121.018214887346     t=     4594.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77748 E=    -120.301761725286     steps=   79 RMS= 0.68875E-02 Markov E=    -121.020315984170     t=     4594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77749 E=    -118.493761608434     steps=   99 RMS= 0.74896E-02 Markov E=    -121.020315984170     t=     4594.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77750 E=    -121.020996700236     steps=   62 RMS= 0.56257E-02 Markov E=    -121.020315984170     t=     4594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77751 E=    -119.456145739862     steps=   91 RMS= 0.48785E-02 Markov E=    -121.020996700236     t=     4594.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77752 E=    -120.474944367562     steps=  122 RMS= 0.69227E-02 Markov E=    -121.020996700236     t=     4594.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77753 E=    -119.048186235408     steps=  124 RMS= 0.57752E-02 Markov E=    -121.020996700236     t=     4594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77754 E=    -120.387002948614     steps=   71 RMS= 0.67581E-02 Markov E=    -121.020996700236     t=     4594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77755 E=    -120.649335229540     steps=   84 RMS= 0.57162E-02 Markov E=    -121.020996700236     t=     4594.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77756 E=    -120.484280458605     steps=  138 RMS= 0.66603E-02 Markov E=    -121.020996700236     t=     4594.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77757 E=    -120.384030749284     steps=   85 RMS= 0.78559E-02 Markov E=    -121.020996700236     t=     4594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77758 E=    -121.021041615794     steps=   52 RMS= 0.70508E-02 Markov E=    -121.020996700236     t=     4594.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77759 E=    -121.020823059268     steps=   62 RMS= 0.70752E-02 Markov E=    -121.021041615794     t=     4594.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77760 E=    -120.405128921628     steps=   81 RMS= 0.74704E-02 Markov E=    -121.020823059268     t=     4594.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77761 E=    -120.503060911380     steps=   87 RMS= 0.66756E-02 Markov E=    -121.020823059268     t=     4595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77762 E=    -119.842997821366     steps=  125 RMS= 0.66333E-02 Markov E=    -121.020823059268     t=     4595.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77763 E=    -120.494440751463     steps=  124 RMS= 0.64246E-02 Markov E=    -121.020823059268     t=     4595.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77764 E=    -119.188811732859     steps=  120 RMS= 0.73528E-02 Markov E=    -121.020823059268     t=     4595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77765 E=    -121.020806190195     steps=   68 RMS= 0.67172E-02 Markov E=    -121.020823059268     t=     4595.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77766 E=    -120.251129975533     steps=   93 RMS= 0.67382E-02 Markov E=    -121.020806190195     t=     4595.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77767 E=    -119.142733547636     steps=  120 RMS= 0.70750E-02 Markov E=    -121.020806190195     t=     4595.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77768 E=    -120.134846212394     steps=   74 RMS= 0.56055E-02 Markov E=    -121.020806190195     t=     4595.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77769 E=    -120.679668928900     steps=   56 RMS= 0.71526E-02 Markov E=    -121.020806190195     t=     4595.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77770 E=    -119.517912815804     steps=  100 RMS= 0.76258E-02 Markov E=    -121.020806190195     t=     4595.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77771 E=    -121.021796263325     steps=   58 RMS= 0.38333E-02 Markov E=    -121.020806190195     t=     4595.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77772 E=    -120.966500172209     steps=   64 RMS= 0.78748E-02 Markov E=    -121.021796263325     t=     4595.6
guidesymopt> initial guidesym value for identity orientation=    -19.93177828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42115084    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44287792     iterations=     9 aa    -0.437922E-01     2.14467       -0.950403    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26912509     iterations=    13 aa     0.831904E-01    -1.31380         1.08778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96620219     iterations=    10 aa     -1.69435       -0.614548        0.290343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26912509     iterations=     8 aa     0.166510         1.94852        0.648021    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95009042     iterations=     7 aa      1.64614         2.53630       -0.297809    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92107059     iterations=     6 aa      1.59716       -0.641802         2.07809    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.45821358     iterations=    10 aa    -0.168952        -1.07314        -1.70114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93137485     iterations=    14 aa     0.146445        -1.39290        -2.79293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42115084     iterations=    10 aa      2.33456       -0.504206        0.410375    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42637454     iterations=    10 aa     -1.58588        0.462143         1.67173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33753512     iterations=    10 aa      1.44129        -2.18685         1.30453    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96609731     iterations=     8 aa      1.46278        -2.77837       -0.615068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01759137     iterations=     7 aa      1.09318         1.45867         1.46617    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44287792     iterations=    11 aa     -1.67091         1.12406        0.243962    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51129651     iterations=    13 aa    -0.464767E-03    -1.11572         1.25949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96609731     iterations=    17 aa     0.201414       -0.492517         2.60503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33753512     iterations=    14 aa      1.02265        0.105158        -1.32012    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89510284     iterations=    12 aa      1.66942        0.556224E-01    0.560998    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59568957     iterations=    10 aa      1.90927       -0.831565        0.381877    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05539970     iterations=    11 aa      1.60030        0.394987        -1.86825    
guidesymopt> BEST orientation guidesym value     -20.59568957     for aa      1.909274661       -0.8315652772        0.3818770013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9665002     RMS=    0.7874825582E-02
guidesymcheck> mean and sd:         0.4825003404        0.3960062200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.9368900220        1.9368900220       -3.7450968471
guidesymcheck> mean and sd:         0.5187704669        0.4433741464 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.0339232988        2.2505257701       -3.2085155259
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77773 E=    -120.256217785415     steps=   77 RMS= 0.67264E-02 Markov E=    -120.966500172209     t=     4595.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77774 E=    -120.968972222028     steps=   54 RMS= 0.63441E-02 Markov E=    -120.966500172209     t=     4595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77775 E=    -120.158096143227     steps=  125 RMS= 0.78162E-02 Markov E=    -120.968972222028     t=     4595.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77776 E=    -120.326323878497     steps=   92 RMS= 0.75422E-02 Markov E=    -120.968972222028     t=     4595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77777 E=    -120.502111655664     steps=   55 RMS= 0.64388E-02 Markov E=    -120.968972222028     t=     4595.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77778 E=    -119.286855246205     steps=  108 RMS= 0.69364E-02 Markov E=    -120.968972222028     t=     4595.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77779 E=    -121.017575216065     steps=   63 RMS= 0.72657E-02 Markov E=    -120.968972222028     t=     4595.9
guidesymopt> initial guidesym value for identity orientation=    -19.85836231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28711755    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38462850     iterations=    12 aa     0.153415        0.999413         1.06373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33891521     iterations=    18 aa      1.10420        0.386502         2.08070    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90648527     iterations=     9 aa      1.22578       -0.705630        -1.33443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99938511     iterations=    22 aa      1.33739        -1.02314       -0.929207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35050294     iterations=    27 aa     -1.85203        0.870595        0.406334    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23017185     iterations=     7 aa      2.03194        -1.98677        0.759087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79561200     iterations=     8 aa     -1.68442       -0.969996        0.438515E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95342408     iterations=    12 aa      2.79495        0.514237E-02   -0.323481    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05266482     iterations=    11 aa     -1.60137         1.30216       -0.450338    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33891521     iterations=    16 aa    -0.977290        -3.12244         1.46637    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.43454353     iterations=    12 aa    -0.890745         2.23058         1.18121    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28711755     iterations=    22 aa      1.36328        -1.96371       -0.279759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89861263     iterations=    12 aa      1.26697       -0.952116         1.69717    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02382532     iterations=    14 aa      2.79597       -0.358300         1.62264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30245018     iterations=    12 aa     -1.98138        -1.00693        -1.77420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91519517     iterations=     8 aa    -0.712790         3.03061       -0.126293    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01984127     iterations=     6 aa    -0.464197E-01     2.10643        0.498284    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95227162     iterations=     9 aa     -1.12053        -2.17600         1.00444    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25552331     iterations=     9 aa    -0.573736       -0.763067        0.602882    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05266482     iterations=    13 aa     -2.01938        0.296797        0.221220    
guidesymopt> BEST orientation guidesym value     -20.43454353     for aa    -0.8907450419         2.230577746         1.181207156     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0175752     RMS=    0.7265687608E-02
guidesymcheck> mean and sd:         0.4795609654        0.3365609689 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7024781338        1.7024781338       -3.6962486937
guidesymcheck> mean and sd:         0.5034928550        0.4144189804 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        1.7801048614        2.7001279112       -3.1981854588
      63        2.4500036430        3.5354949938       -3.8205303336
guidesymcheck> suggest replacing atom       63 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77780 E=     -119.7456304111 steps=   46 RMS= 0.73345E-02                               t=     4596.0
guidesymcheck> suggest replacing atom       43 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77781 E=     -119.7751803553 steps=   57 RMS= 0.69842E-02                               t=     4596.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77782 E=    -119.026875577734     steps=  110 RMS= 0.75313E-02 Markov E=    -121.017575216065     t=     4596.1
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77783 E=    -121.029677097535     steps=   85 RMS= 0.48659E-02 Markov E=    -121.017575216065     t=     4596.1
guidesymopt> initial guidesym value for identity orientation=    -20.08911172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43747655    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91093180     iterations=    12 aa     -2.26248         1.10643        0.794513E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88255647     iterations=    15 aa      2.61231       -0.621115         1.54910    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76130810     iterations=     8 aa     0.378279         2.73381        0.322655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26094419     iterations=    12 aa     -1.15341       -0.816438E-01    -1.40073    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27743944     iterations=    10 aa     -2.42022        0.262222        -1.13872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72375549     iterations=    12 aa     -1.30504        0.717119        -1.21872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88255647     iterations=     9 aa    -0.468156         1.00984         1.12925    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27743944     iterations=    13 aa      1.22287        -2.13936         1.18532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88961882     iterations=    13 aa     0.120842         1.62315         1.83580    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08218085     iterations=     8 aa     0.814922        -1.07932         1.78496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07357342     iterations=     9 aa     -2.37575        -1.59725       -0.269719    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26094419     iterations=    12 aa     0.917013         1.89673        0.326413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03670200     iterations=    12 aa      1.64233       -0.532605         2.32489    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32003867     iterations=    11 aa     -1.86929        0.393942E-01     2.08773    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36049359     iterations=    14 aa      1.39513         2.87554       -0.151187    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.43747655     iterations=    21 aa    -0.387806        -2.33041        -1.02864    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95297043     iterations=     9 aa     0.998374       -0.872814        -1.20167    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78313431     iterations=     9 aa     -1.96011        0.303627        -1.27482    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08218085     iterations=     9 aa      2.14082        0.541074        -1.15899    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12685532     iterations=     8 aa     0.138757        -1.03898        -1.88860    
guidesymopt> BEST orientation guidesym value     -20.43747655     for aa    -0.3878064004        -2.330405175        -1.028641578     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0296771     RMS=    0.4865944467E-02
guidesymcheck> mean and sd:         0.5034954593        0.3613797296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5986412683        1.5986412683       -3.7100196445
guidesymcheck> mean and sd:         0.5433137298        0.4245382932 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.8710908900        2.2144089028       -3.1331437228
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77784 E=    -120.485660051640     steps=   66 RMS= 0.69700E-02 Markov E=    -121.029677097535     t=     4596.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77785 E=    -120.411827300372     steps=  102 RMS= 0.78012E-02 Markov E=    -121.029677097535     t=     4596.3
guidesymopt> initial guidesym value for identity orientation=    -19.85894031    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34287526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28654903     iterations=    22 aa    -0.754322E-03     1.08322         1.10765    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81906026     iterations=     9 aa     0.843002       -0.234031         1.33986    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83209929     iterations=    11 aa    -0.344148        -1.65004         2.34504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.80175127     iterations=    11 aa     0.690409         1.97470         1.42300    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.34287526     iterations=    14 aa     -1.05444        0.228395        0.974217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98775331     iterations=    10 aa     -1.76267       -0.277522E-01   -0.380910    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01102770     iterations=    12 aa    -0.699029        0.430273         2.96528    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.34405148     iterations=     9 aa    -0.404229        0.785600       -0.485323    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.34405148     iterations=    18 aa    -0.342895        0.821541       -0.634306    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.34287526     iterations=     6 aa      1.98720       -0.797656        0.437895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98775331     iterations=    13 aa      1.41164       -0.288410       -0.792072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02279271     iterations=    16 aa    -0.944121        0.553072       -0.100989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90105761     iterations=    12 aa     -1.30129        -1.59738        0.480924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80762138     iterations=     9 aa     -2.54111        0.372890         1.82294    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90105761     iterations=    12 aa     -1.89987         1.36017        -1.31483    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75526518     iterations=     8 aa     -1.23280       -0.628806       -0.787548    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80762138     iterations=    11 aa     -1.70802        0.455107E-01    -2.38815    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90105761     iterations=    18 aa     -1.02034        -1.83479        0.695176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83209929     iterations=    10 aa     0.834610        -2.06529        -1.43514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96719924     iterations=    13 aa    -0.618874         1.06494        -2.78740    
guidesymopt> BEST orientation guidesym value     -20.34405148     for aa    -0.3428948419        0.8215407274       -0.6343055460     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4118273     RMS=    0.7801198288E-02
guidesymcheck> mean and sd:         0.5057539036        0.3729083462 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        1.6772112361        1.6772112361       -3.4189206439
      50        1.7129207014        1.7129207014       -2.9306326680
guidesymcheck> suggest replacing atom       50 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77786 E=     -120.9973983894 steps=  152 RMS= 0.65118E-02                               t=     4596.4
guidesymcheck> suggest replacing atom       43 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77787 E=     -120.0293036122 steps=  119 RMS= 0.69083E-02                               t=     4596.4
guidesymcheck> mean and sd:         0.4958072312        0.3329232157 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.7794352689        2.4310311956       -3.2792807045
guidesymcheck> new minimum improves the energy from     -120.4118273     to     -120.9973984    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77788 E=    -120.089608695561     steps=  113 RMS= 0.62494E-02 Markov E=    -120.997398389427     t=     4596.5
guidesymopt> initial guidesym value for identity orientation=    -19.77232524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00318736    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70538253     iterations=    11 aa      1.34356       -0.770335        -1.33383    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73878238     iterations=     8 aa     -2.38793         1.33892        0.198556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.67023318     iterations=     9 aa     0.524751        -1.58499        0.638998    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.12498420     iterations=    13 aa     0.403050       -0.954544         2.01383    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46080339     iterations=    13 aa      2.31826        0.558833         1.05317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95337411     iterations=    10 aa     -1.31447        -1.37545        -1.40749    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46080339     iterations=    15 aa     -1.10964       -0.274267         1.77996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12498420     iterations=    10 aa      2.49140       -0.751636        -1.09408    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99807816     iterations=    18 aa     -1.14946         1.80372       -0.357717    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.46080339     iterations=    16 aa    -0.942310        0.345199        0.710325    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.73572390     iterations=     7 aa    -0.552948         1.74281        -2.34102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.61620777     iterations=    11 aa      1.17506        0.771484       -0.347143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18489500     iterations=     7 aa    -0.300609         1.11726         1.78443    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.46080339     iterations=    22 aa      2.04540       -0.789336        0.423185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18489500     iterations=    10 aa      1.13142       -0.846060E-01    -1.67354    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.73878238     iterations=    11 aa     -1.91777         1.92930        0.396355E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.55747490     iterations=     9 aa     -1.30225        0.313339       -0.127993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78947894     iterations=    10 aa     0.698601        -1.21562         1.52018    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95337411     iterations=    11 aa     -1.34921        -1.35574        -1.43437    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.78947894     iterations=     9 aa     -1.07166       -0.753741        -1.01556    
guidesymopt> BEST orientation guidesym value     -20.46080339     for aa      2.318263883        0.5588328685         1.053174601     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9973984     RMS=    0.6249427048E-02
guidesymcheck> mean and sd:         0.4766846052        0.3814780075 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.0681494506        2.0681494506       -3.3458822244
guidesymcheck> mean and sd:         0.4516613107        0.3366480980 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.5492953399        2.0279273605       -3.5897685728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77789 E=    -120.551097827348     steps=   90 RMS= 0.76194E-02 Markov E=    -120.997398389427     t=     4596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77790 E=    -119.743806363521     steps=   75 RMS= 0.67098E-02 Markov E=    -120.997398389427     t=     4596.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77791 E=    -119.740239758473     steps=   91 RMS= 0.75201E-02 Markov E=    -120.997398389427     t=     4596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77792 E=    -120.129082256417     steps=   80 RMS= 0.64387E-02 Markov E=    -120.997398389427     t=     4596.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77793 E=    -119.511481861245     steps=   79 RMS= 0.73626E-02 Markov E=    -120.997398389427     t=     4596.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77794 E=    -120.099939374774     steps=   60 RMS= 0.77321E-02 Markov E=    -120.997398389427     t=     4596.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77795 E=    -119.861172914509     steps=   74 RMS= 0.49093E-02 Markov E=    -120.997398389427     t=     4596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77796 E=    -120.545749424209     steps=   88 RMS= 0.58789E-02 Markov E=    -120.997398389427     t=     4596.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77797 E=    -120.744911638293     steps=   85 RMS= 0.62923E-02 Markov E=    -120.997398389427     t=     4597.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77798 E=    -120.738855188438     steps=   59 RMS= 0.70751E-02 Markov E=    -120.997398389427     t=     4597.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77799 E=    -120.874286758722     steps=   69 RMS= 0.67940E-02 Markov E=    -120.997398389427     t=     4597.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77800 E=    -120.267402514360     steps=   68 RMS= 0.79406E-02 Markov E=    -120.997398389427     t=     4597.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77801 E=    -120.992268456620     steps=   62 RMS= 0.75236E-02 Markov E=    -120.997398389427     t=     4597.1
guidesymopt> initial guidesym value for identity orientation=    -19.77430629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01381401    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86434808     iterations=    12 aa      2.35241       -0.418835        -1.67618    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51552158     iterations=    13 aa      1.57177        -1.48439       -0.226030E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78310867     iterations=    10 aa     0.605489       -0.606237        0.306628    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51552158     iterations=    23 aa     -1.06278        0.195887E-01     1.31260    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99326724     iterations=    12 aa     -1.07983         1.03969        0.976706    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98352604     iterations=    13 aa     -1.55754        -2.05514         1.43904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77752087     iterations=    14 aa      1.52894         1.20073        0.242540    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.72857224     iterations=     8 aa     0.163199        -1.34775        0.445508    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51552158     iterations=    13 aa      1.82285        -1.17364        0.190072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72857224     iterations=     9 aa      1.15597        -1.03422         1.62435    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74079455     iterations=     8 aa     0.229904       -0.357355       -0.258651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86516320     iterations=    10 aa    -0.866565        0.879270         2.04380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99326724     iterations=     8 aa    -0.733127         1.24624        0.534501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73323452     iterations=     5 aa    -0.873854         1.42236        -1.98228    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.51552158     iterations=    10 aa    -0.795809        0.574768        0.205220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86434808     iterations=    13 aa    -0.182256         1.94167        0.621577    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15521804     iterations=    14 aa      1.95178         1.23640       -0.330493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.71956861     iterations=     9 aa     0.977436        0.230871        0.256757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.67980683     iterations=     7 aa    -0.728199        -1.61911        0.519822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99326724     iterations=    12 aa     -1.82193        -1.06234        -1.72768    
guidesymopt> BEST orientation guidesym value     -20.51552158     for aa      1.822849920        -1.173644505        0.1900724510     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9922685     RMS=    0.7523607620E-02
guidesymcheck> mean and sd:         0.4673444255        0.3853861457 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.1518891907        2.1518891907       -3.3400474638
guidesymcheck> mean and sd:         0.4305523290        0.3131701409 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.3977985210        1.7837260486       -3.8760857997
      10        1.4034475649        1.8347169484       -3.5892304776
guidesymcheck> suggest replacing atom       10 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77802 E=     -119.0007379001 steps=   53 RMS= 0.68882E-02                               t=     4597.2
guidesymcheck> suggest replacing atom       48 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77803 E=     -119.1011438519 steps=   67 RMS= 0.74463E-02                               t=     4597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77804 E=    -119.342249365620     steps=   86 RMS= 0.67900E-02 Markov E=    -120.992268456620     t=     4597.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77805 E=    -120.739321925083     steps=   51 RMS= 0.77213E-02 Markov E=    -120.992268456620     t=     4597.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77806 E=    -120.910991072593     steps=   99 RMS= 0.74832E-02 Markov E=    -120.992268456620     t=     4597.3
guidesymopt> initial guidesym value for identity orientation=    -19.80906399    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37281467    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03194810     iterations=    17 aa     0.322209        -1.03491       -0.968559    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86489554     iterations=    13 aa     0.346240        -2.38018         1.97427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86021141     iterations=     9 aa     0.432208        0.450121       -0.530568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94839032     iterations=    10 aa     0.597090        -1.21460        0.910027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.62533582     iterations=    16 aa    -0.449563         2.78571        0.323149    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.48120606     iterations=    13 aa    -0.840060         1.01906        -1.48834    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08381339     iterations=    20 aa     0.918069         2.04787        0.293705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.62533582     iterations=     6 aa     0.175753         2.78332        0.217175    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03194810     iterations=     9 aa     -2.16127        0.319472        0.690621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.69194406     iterations=    12 aa      1.88488        0.498358       -0.299641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87436071     iterations=    11 aa      2.06710        0.523959        -1.10191    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.37281467     iterations=    10 aa    -0.412883        0.893324       -0.724245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80520502     iterations=     6 aa     0.325426        0.570155         2.80197    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.37281467     iterations=     9 aa    -0.368458        0.919852       -0.819475    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86489554     iterations=     5 aa     0.888378         1.20656         1.26795    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07183894     iterations=     9 aa     -2.40834         1.83432       -0.579122E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86489554     iterations=     8 aa     -1.43872         1.34466        -1.28598    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79709361     iterations=     9 aa     0.942668E-01     1.58886         2.33518    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62533582     iterations=     8 aa     0.353970       -0.353246         2.50043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79709361     iterations=    15 aa      1.15486       -0.381855       -0.790964    
guidesymopt> BEST orientation guidesym value     -20.37281467     for aa    -0.4128830858        0.8933236145       -0.7242446147     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9109911     RMS=    0.7483221949E-02
guidesymcheck> mean and sd:         0.4656722224        0.2917614282 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4747711996        0.3269139242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.6279621086        2.2407686306       -3.4579377798
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77807 E=    -120.912018865900     steps=   66 RMS= 0.77970E-02 Markov E=    -120.910991072593     t=     4597.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77808 E=    -120.770085559653     steps=   75 RMS= 0.79973E-02 Markov E=    -120.912018865900     t=     4597.4
guidesymopt> initial guidesym value for identity orientation=    -19.65359705    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97019639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87032826     iterations=    13 aa     0.554637E-01    0.275214         1.14315    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.26176303     iterations=    15 aa    -0.871288       -0.402501       -0.850513    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.75266215     iterations=     8 aa     0.985270E-01     1.02970        0.113128    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.26176303     iterations=     9 aa     0.838626E-01     2.30524        0.691535    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58955353     iterations=     7 aa    -0.838313        0.952405        -1.85748    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.78867718     iterations=    18 aa     -1.66369       -0.165300        0.181249    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80456728     iterations=    13 aa     0.511842E-01   -0.100801        -1.01363    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.26176303     iterations=     7 aa     0.346332         2.24911        0.571590    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99930013     iterations=     8 aa     -2.11129       -0.650212       -0.556242    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.41780057     iterations=     9 aa     0.614825        -2.20826       -0.668529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62240300     iterations=    12 aa      1.23779         2.39292        0.437317E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09043723     iterations=    12 aa    -0.468318        -1.61085       -0.661788    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.41780057     iterations=    24 aa     -1.04405       -0.374106         1.87996    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80456728     iterations=     8 aa      2.54017         1.90140       -0.162397    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41780057     iterations=    13 aa    -0.466101        0.835414       -0.699487    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.41780057     iterations=    13 aa      1.71545        -1.38733        0.401360E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75266215     iterations=    19 aa      1.42373        0.140832E-01    -2.46968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62317365     iterations=     7 aa     0.923494         1.54389       -0.651814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62285079     iterations=    10 aa     0.900748       -0.610982        -1.17073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.58955353     iterations=     6 aa      2.08049        0.440554E-01   -0.214972    
guidesymopt> BEST orientation guidesym value     -20.41780057     for aa    -0.4661013247        0.8354137166       -0.6994871671     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.7700856     RMS=    0.7997317850E-02
guidesymcheck> mean and sd:         0.4288578155        0.2933044202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5955957521        1.5955957521       -3.5729577003
guidesymcheck> mean and sd:         0.4095562103        0.2550330301 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.2001131182        1.9103723335       -3.5230196616
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77809 E=    -120.180944038336     steps=  149 RMS= 0.64948E-02 Markov E=    -120.770085559653     t=     4597.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77810 E=    -120.903435315329     steps=   93 RMS= 0.44686E-02 Markov E=    -120.770085559653     t=     4597.6
guidesymopt> initial guidesym value for identity orientation=    -19.67878187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55212134    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15497957     iterations=    17 aa     0.760081       -0.509548       -0.104753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05036298     iterations=    17 aa     0.818342        0.619078       -0.384601    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78515462     iterations=    17 aa     -1.92764         1.18003        -1.77131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.48506716     iterations=    13 aa    -0.389840         2.25170         2.02169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05036298     iterations=     8 aa     -2.01594       -0.814551       -0.555229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69267556     iterations=    17 aa     -1.32980         1.52250        -1.65992    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.54757478     iterations=     9 aa    -0.307807        0.365831        0.603150    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02669810     iterations=    13 aa      1.09342        -1.32904        0.852845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.64399325     iterations=     7 aa      1.48279        -1.13475       -0.329297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15497957     iterations=    10 aa    -0.531571        -1.19022        -2.63165    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29510296     iterations=    16 aa     0.921753         2.10064        0.253486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05036298     iterations=    18 aa     0.125842E-01    -2.24244        0.824102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69267556     iterations=    14 aa     -1.05302         1.90265        -1.90524    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05036298     iterations=     9 aa      1.10854        0.115148        -1.36709    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.71805227     iterations=     9 aa    -0.393826E-01    -1.92020        -1.19784    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77844678     iterations=    11 aa    -0.729762         1.68426        0.260636    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81347908     iterations=    12 aa     -1.90546        -1.18998         2.66028    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15497957     iterations=    11 aa     0.755811       -0.516126       -0.120675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75418524     iterations=     6 aa     -1.15461         2.82551       -0.625246E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29510296     iterations=    17 aa     -2.06648         1.88159         1.27841    
guidesymopt> BEST orientation guidesym value     -20.55212134     for aa    -0.8709159503        0.3426026551        0.5994107940     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9034353     RMS=    0.4468637068E-02
guidesymcheck> mean and sd:         0.4191472541        0.2720607144 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4028080228        0.2639637184 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.2199965626        1.6546677769       -3.1487902265
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77811 E=    -119.619465317308     steps=  101 RMS= 0.72467E-02 Markov E=    -120.903435315329     t=     4597.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77812 E=    -120.901691723381     steps=   58 RMS= 0.74724E-02 Markov E=    -120.903435315329     t=     4597.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77813 E=    -118.563077829266     steps=  104 RMS= 0.76696E-02 Markov E=    -120.901691723381     t=     4597.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77814 E=    -120.461628388057     steps=   55 RMS= 0.70695E-02 Markov E=    -120.901691723381     t=     4597.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77815 E=    -120.719360349080     steps=  120 RMS= 0.79680E-02 Markov E=    -120.901691723381     t=     4597.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77816 E=    -119.255115864827     steps=  116 RMS= 0.62933E-02 Markov E=    -120.901691723381     t=     4598.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77817 E=    -120.652756302393     steps=   82 RMS= 0.64379E-02 Markov E=    -120.901691723381     t=     4598.0
guidesymopt> initial guidesym value for identity orientation=    -19.91375613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58179256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77811911     iterations=     9 aa      1.38407       -0.440611         2.22423    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10094983     iterations=    15 aa      1.30577         1.07654        -1.56733    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29341283     iterations=    13 aa    -0.105313        -1.11768        -2.03028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96140658     iterations=     4 aa     -2.82672        0.112845       -0.582719    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10094983     iterations=    12 aa     -2.20547       -0.439645        -2.02589    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91143828     iterations=     9 aa    -0.242283        -2.29981         1.70163    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.58179256     iterations=    10 aa    -0.566416        -2.40823        -1.10114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03560031     iterations=     9 aa    -0.220297       -0.850507         1.67065    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91279347     iterations=    13 aa     0.888992E-01    -2.01611         1.06651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75884925     iterations=     7 aa    -0.266997         2.20508         1.96784    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75884925     iterations=     9 aa      1.07491        -1.80105        -1.79771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96788724     iterations=    20 aa     -1.36712        -2.78537        0.696073E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29341283     iterations=    18 aa     0.735648         1.18339         2.81488    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.58179256     iterations=    11 aa      2.13348       -0.692174        0.456499    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10063903     iterations=     8 aa     0.972030        0.402353       -0.743973    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10063903     iterations=    11 aa      2.00658        -1.88246         1.54790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10063903     iterations=    17 aa      1.18913       -0.383712        -1.99285    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10063903     iterations=    13 aa      1.07349        0.188967        -1.13730    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.58179256     iterations=    16 aa     -1.04097       -0.661649         2.34365    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.58179256     iterations=     8 aa    -0.942499        0.237483        0.887742    
guidesymopt> BEST orientation guidesym value     -20.58179256     for aa    -0.5664161456        -2.408231066        -1.101144909     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6527563     RMS=    0.6437927268E-02
guidesymcheck> mean and sd:         0.4068041221        0.2571237575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.1915451064        1.1915451064       -3.3424392066
guidesymcheck> mean and sd:         0.3978327532        0.2397279813 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.1497510697        1.6438012603       -3.5233158684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77818 E=    -119.752254337827     steps=  114 RMS= 0.62865E-02 Markov E=    -120.652756302393     t=     4598.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77819 E=    -120.310900595574     steps=  102 RMS= 0.67099E-02 Markov E=    -120.652756302393     t=     4598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77820 E=    -120.343036608795     steps=   89 RMS= 0.79329E-02 Markov E=    -120.652756302393     t=     4598.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77821 E=    -120.436867624965     steps=  117 RMS= 0.69553E-02 Markov E=    -120.652756302393     t=     4598.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77822 E=    -119.270335112087     steps=   86 RMS= 0.60577E-02 Markov E=    -120.652756302393     t=     4598.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77823 E=    -120.112554467851     steps=  110 RMS= 0.77928E-02 Markov E=    -120.652756302393     t=     4598.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77824 E=    -119.017529786086     steps=  131 RMS= 0.70628E-02 Markov E=    -120.652756302393     t=     4598.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77825 E=    -120.247123018342     steps=   77 RMS= 0.66137E-02 Markov E=    -120.652756302393     t=     4598.5
guidesymopt> initial guidesym value for identity orientation=    -19.90825316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17028256    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93263743     iterations=    11 aa    -0.177057       -0.700077       -0.312731    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00589678     iterations=    12 aa      1.12614        -2.44437       -0.390711    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.27767817     iterations=     9 aa    -0.333035        -1.03184        0.554666    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17028256     iterations=     9 aa     -2.26198        -1.79449        0.155201    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00589678     iterations=    10 aa      2.55650         1.11231        0.594751    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32771942     iterations=    14 aa    -0.532914         1.07657         2.13821    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09175320     iterations=    17 aa      1.73666        -2.28884       -0.917265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06008513     iterations=    22 aa    -0.645511       -0.474695        0.403513    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89847477     iterations=    15 aa      1.90828         1.50050        0.779541    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.33089771     iterations=    12 aa     -1.13820        0.622808         2.27685    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.33642355     iterations=    10 aa     0.248412       -0.990559        -1.49058    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21147844     iterations=    12 aa     0.497613         1.51840         1.87281    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93623715     iterations=     8 aa     -1.20645         1.45628        0.568594    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09037905     iterations=    13 aa     0.234620E-02     2.68135       -0.800674    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17028256     iterations=    10 aa     -2.69555         1.11355       -0.244383    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.33642355     iterations=    13 aa     0.490487         2.53876        -1.21361    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16391794     iterations=     8 aa     -2.80426        0.851525         1.38698    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29069091     iterations=    10 aa     0.857024        -1.56149        0.602420    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33089771     iterations=    10 aa    -0.401555        -2.10605        0.170367E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09037905     iterations=    17 aa     -2.48126        0.333569        0.349932    
guidesymopt> BEST orientation guidesym value     -20.33642355     for aa     0.4904869004         2.538764342        -1.213609514     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2471230     RMS=    0.6613744958E-02
guidesymcheck> mean and sd:         0.5845834828        0.5137219433 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      43        2.1432147536        2.1432147536       -3.7798460837
       8        2.3410831604        2.3410831604       -3.5284324591
guidesymcheck> suggest replacing atom        8 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77826 E=     -118.7387194681 steps=   72 RMS= 0.76697E-02                               t=     4598.6
guidesymcheck> suggest replacing atom       43 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77827 E=     -120.2537580316 steps=   61 RMS= 0.76978E-02                               t=     4598.6
guidesymcheck> mean and sd:         0.5576462221        0.4815972658 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      43        2.3410831604        4.4842979140       -3.5769824162
       8        2.6790437368        5.0201268971       -3.3942840081
guidesymcheck> suggest replacing atom        8 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77828 E=     -119.0976656836 steps=   67 RMS= 0.53580E-02                               t=     4598.7
guidesymcheck> suggest replacing atom       43 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77829 E=     -119.0209891810 steps=   67 RMS= 0.76927E-02                               t=     4598.7
guidesymcheck> new minimum improves the energy from     -120.2471230     to     -120.2537580    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77830 E=    -119.584957723892     steps=   70 RMS= 0.72466E-02 Markov E=    -120.253758031587     t=     4598.8
guidesymopt> initial guidesym value for identity orientation=    -20.04864716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40858515    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93014736     iterations=    12 aa     -1.41209         1.61293        0.937641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38706155     iterations=     9 aa     0.253945       -0.935578         1.90724    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54139519     iterations=    26 aa    -0.659781         2.27772       -0.823172    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33756897     iterations=    16 aa    -0.866983       -0.694163       -0.281224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07389859     iterations=    12 aa     0.859348E-01     1.63681        -1.05665    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33756897     iterations=    12 aa    -0.902203       -0.652862       -0.368418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20243965     iterations=     7 aa      1.22348       -0.473701        -1.03523    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25597415     iterations=    15 aa     0.147971E-01     3.17935       -0.398766    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38706155     iterations=    17 aa     0.738367       -0.898676         2.66359    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.54139519     iterations=    14 aa     0.330830       -0.934990        -1.34879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07439738     iterations=     9 aa     0.232203        -2.00114        -1.88072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21080465     iterations=    14 aa    -0.857115E-01    -2.30937         1.79171    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33756897     iterations=     9 aa     0.258581        -1.24448         1.66634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17905348     iterations=    10 aa     -1.05388        0.648837       -0.297632    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.54139519     iterations=    15 aa     -2.25836        0.208273        0.442420    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34891816     iterations=    10 aa     -1.34428        0.898381         1.50035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34891816     iterations=    13 aa      1.34567        -1.27146         1.10779    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92160196     iterations=    13 aa     -1.00703       -0.718186         2.44597    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32787868     iterations=     9 aa     -2.41733        0.513912        0.244454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18042404     iterations=     9 aa     0.853524        0.290037        0.455314    
guidesymopt> BEST orientation guidesym value     -20.92160196     for aa     -1.007027664       -0.7181855680         2.445971431     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2537580     RMS=    0.7246634615E-02
guidesymcheck> mean and sd:         0.4624782555        0.4603538086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        2.8782084632        2.8782084632       -3.3942840081
guidesymcheck> mean and sd:         0.4156049893        0.3026772610 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77831 E=    -119.951413354412     steps=   98 RMS= 0.71348E-02 Markov E=    -120.253758031587     t=     4598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77832 E=    -120.255632847893     steps=  121 RMS= 0.73866E-02 Markov E=    -120.253758031587     t=     4598.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77833 E=    -119.439515092456     steps=  109 RMS= 0.65881E-02 Markov E=    -120.255632847893     t=     4599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77834 E=    -118.912009142950     steps=   90 RMS= 0.52127E-02 Markov E=    -120.255632847893     t=     4599.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77835 E=    -118.547672621254     steps=  134 RMS= 0.79590E-02 Markov E=    -120.255632847893     t=     4599.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77836 E=    -120.334308841690     steps=   59 RMS= 0.63207E-02 Markov E=    -120.255632847893     t=     4599.2
guidesymopt> initial guidesym value for identity orientation=    -19.83453212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24336094    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20876891     iterations=    14 aa     -1.50913        0.291076         2.95384    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74200102     iterations=    13 aa    -0.716242        0.569273        0.144307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02970380     iterations=    11 aa     -1.87613        0.826745       -0.208678    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11838309     iterations=    17 aa     0.161118       -0.362513        -2.69266    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32986498     iterations=    13 aa     0.904151        0.729145         2.33339    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03119972     iterations=     9 aa      2.08170         1.07352        0.717754E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94265533     iterations=     9 aa    -0.868594       -0.899523       -0.300005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23086931     iterations=     9 aa      1.87054       -0.850356         1.46381    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23086931     iterations=    14 aa     -1.42661        0.715848         1.68126    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.74200102     iterations=     8 aa    -0.205553        -2.40715       -0.935592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93929130     iterations=    10 aa     0.205352        -1.65534         1.46954    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74200102     iterations=    10 aa    -0.343161        0.879079       -0.833707    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.74200102     iterations=    17 aa      2.38578        0.368804        0.931819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97816109     iterations=    13 aa      1.82578        -1.70119         1.51410    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32986498     iterations=    13 aa     -1.32227         1.85922       -0.380089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05674179     iterations=    13 aa      2.13179       -0.168090         2.16604    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02661698     iterations=    10 aa    -0.125829E-01    -2.74028        0.521816    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03119972     iterations=    10 aa    -0.639237       -0.495724        0.484106    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32986498     iterations=    13 aa     -1.96294         1.10900        0.865502E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04322577     iterations=     8 aa    -0.103061       -0.229038        -2.52084    
guidesymopt> BEST orientation guidesym value     -20.74200102     for aa      2.385782491        0.3688039352        0.9318186441     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3343088     RMS=    0.6320736544E-02
guidesymcheck> mean and sd:         0.4458630716        0.4251374060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.6583398052        2.6583398052       -3.5352192686
guidesymcheck> mean and sd:         0.4737332329        0.4730823490 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.7946691881        3.3045813762       -3.5871875902
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77837 E=    -119.224654994665     steps=   75 RMS= 0.69563E-02 Markov E=    -120.334308841690     t=     4599.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77838 E=    -119.662802232669     steps=   61 RMS= 0.71916E-02 Markov E=    -120.334308841690     t=     4599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77839 E=    -120.025782533827     steps=  109 RMS= 0.69152E-02 Markov E=    -120.334308841690     t=     4599.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77840 E=    -119.911131996290     steps=  102 RMS= 0.66184E-02 Markov E=    -120.334308841690     t=     4599.4
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77841 E=    -118.976387452729     steps=  106 RMS= 0.74735E-02 Markov E=    -120.334308841690     t=     4599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77842 E=    -119.331090467896     steps=  119 RMS= 0.79478E-02 Markov E=    -120.334308841690     t=     4599.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77843 E=    -119.945511669900     steps=   61 RMS= 0.67069E-02 Markov E=    -120.334308841690     t=     4599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77844 E=    -120.035264803131     steps=   88 RMS= 0.73278E-02 Markov E=    -120.334308841690     t=     4599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77845 E=    -120.334862222571     steps=   58 RMS= 0.61404E-02 Markov E=    -120.334308841690     t=     4599.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77846 E=    -120.086914992492     steps=   83 RMS= 0.66500E-02 Markov E=    -120.334862222571     t=     4599.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77847 E=    -119.896296029386     steps=  154 RMS= 0.65645E-02 Markov E=    -120.334862222571     t=     4599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77848 E=    -118.517964396546     steps=   96 RMS= 0.60818E-02 Markov E=    -120.334862222571     t=     4599.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77849 E=    -120.334546937915     steps=   77 RMS= 0.63720E-02 Markov E=    -120.334862222571     t=     4599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77850 E=    -119.498936038284     steps=  101 RMS= 0.66253E-02 Markov E=    -120.334546937915     t=     4599.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77851 E=    -119.998781496474     steps=   84 RMS= 0.60570E-02 Markov E=    -120.334546937915     t=     4600.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77852 E=    -120.275443697374     steps=   96 RMS= 0.75938E-02 Markov E=    -120.334546937915     t=     4600.0
guidesymopt> initial guidesym value for identity orientation=    -19.69638257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01690260    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.50208064     iterations=     9 aa      2.29305        -1.46082        0.465046    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85051593     iterations=    13 aa     -2.35857        -1.50038         1.36206    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.16593982     iterations=    13 aa     0.865798         2.52379        -1.20102    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.16593982     iterations=    14 aa     0.936864        0.437186         1.89806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.73703153     iterations=     8 aa    -0.952894        0.585552        -1.29755    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07355615     iterations=    20 aa     -2.03157       -0.188758         2.34992    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.44883294     iterations=    39 aa     -1.02514       -0.818384         2.55538    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80669442     iterations=     9 aa      1.22308        0.149951        0.158196E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.44883294     iterations=    10 aa      2.32564        0.901578         1.13705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78699379     iterations=     8 aa     0.144473        -3.07686        0.425339    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63549645     iterations=    13 aa     0.508057       -0.264621         1.65676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98020221     iterations=    11 aa    -0.622196       -0.495890        0.634637    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16593982     iterations=    16 aa     0.598534       -0.643595       -0.436725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75234144     iterations=     7 aa     -1.25614        0.971736       -0.700725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77044197     iterations=    17 aa    -0.864685        0.277940       -0.456581    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82571090     iterations=    15 aa      2.23465         1.44583       -0.413231    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.85023471     iterations=     9 aa     0.322187       -0.955127       -0.480807    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99337099     iterations=     8 aa    -0.422561        0.939715         1.13082    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.44883294     iterations=    12 aa    -0.144915        -2.37890       -0.936506    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66489130     iterations=    11 aa     -2.43646        0.881580         1.11349    
guidesymopt> BEST orientation guidesym value     -20.44883294     for aa      2.325635884        0.9015780349         1.137052520     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2754437     RMS=    0.7593770769E-02
guidesymcheck> mean and sd:         0.4853190513        0.4428746710 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9048000662        1.9048000662       -3.2621623733
      59        2.2452409015        2.2452409015       -3.5605165515
guidesymcheck> suggest replacing atom       59 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77853 E=     -119.1898472471 steps=   68 RMS= 0.57026E-02                               t=     4600.1
guidesymcheck> suggest replacing atom       54 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77854 E=     -120.5464050165 steps=   75 RMS= 0.56397E-02                               t=     4600.2
guidesymcheck> mean and sd:         0.5180854452        0.5093539605 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        2.9938706692        3.6341137373       -3.4520790515
guidesymcheck> new minimum improves the energy from     -120.2754437     to     -120.5464050    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77855 E=    -119.888843386962     steps=   95 RMS= 0.77242E-02 Markov E=    -120.546405016542     t=     4600.2
guidesymopt> initial guidesym value for identity orientation=    -19.71946497    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31159783    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.71706257     iterations=     9 aa     0.475387        -1.99648        0.120337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07007808     iterations=    11 aa    -0.781746        -1.91801       -0.255495    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31159783     iterations=    15 aa     0.865112       -0.277389        0.524270    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68944636     iterations=    11 aa      2.34772        0.754614         1.06572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74779203     iterations=    10 aa     0.180254        -1.39745        -2.34940    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68957788     iterations=    11 aa     0.424628       -0.483451        0.752526    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31159783     iterations=    24 aa     0.434463       -0.825292       -0.919555    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77339170     iterations=    16 aa     0.521971         1.57385         1.55015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13067536     iterations=    13 aa     -1.93409        0.427109E-01     2.23095    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72938501     iterations=    10 aa     0.308288        -1.44628        -1.02191    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31159783     iterations=    12 aa     -2.19909        0.563737        0.365239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65235237     iterations=     5 aa     -2.26562       -0.546111       -0.303411E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11072158     iterations=    17 aa      2.86532        -1.12140         1.43436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83051293     iterations=     9 aa    -0.298335         1.98149        0.882523    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86139495     iterations=     9 aa      2.08006        0.115768       -0.179703    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72938501     iterations=    10 aa     -1.35495        -1.49585        -2.39889    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08134013     iterations=     8 aa    -0.323057       -0.805957         1.45159    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13067536     iterations=    14 aa    -0.382400         1.37462        0.278608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26005122     iterations=    13 aa     0.617794        -1.01885         2.33510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13067536     iterations=    14 aa    -0.978465         1.13512        0.996212    
guidesymopt> BEST orientation guidesym value     -20.68944636     for aa      2.347721815        0.7546143878         1.065721436     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5464050     RMS=    0.7724197239E-02
guidesymcheck> mean and sd:         0.3899326926        0.2675893690 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.2125082896        1.2125082896       -3.2312687842
guidesymcheck> mean and sd:         0.4016853597        0.2773385261 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77856 E=    -120.619242851419     steps=   88 RMS= 0.66343E-02 Markov E=    -120.546405016542     t=     4600.3
guidesymopt> initial guidesym value for identity orientation=    -19.95350415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24841224    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84910507     iterations=    13 aa     -2.19882        -1.25250        -1.91412    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10893680     iterations=    11 aa     0.123380        0.836206        0.311439    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38552698     iterations=    13 aa    -0.460434       -0.814522        0.354107    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95106520     iterations=    11 aa    -0.486013        0.807872       -0.565310    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81843747     iterations=     8 aa     0.763200E-01    -1.80201        0.669381    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81843747     iterations=    14 aa      1.79154       -0.414587        -2.17125    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85340081     iterations=     8 aa      2.16140        0.485901E-01     2.48224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85044961     iterations=     6 aa     -1.62269        0.157835       -0.212774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08733665     iterations=     9 aa    -0.106667         2.43422       -0.989953    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.71616795     iterations=     8 aa    -0.463950        0.108078       -0.712995    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64225751     iterations=    13 aa      1.83222        -1.38782        -1.45645    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85340081     iterations=     9 aa     0.604949         1.62187       -0.414701    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.95106520     iterations=    13 aa     0.108983         1.06806        -1.74075    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95106520     iterations=     9 aa      1.29809        -1.80545       -0.246917    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22883241     iterations=    28 aa     0.432437E-01    0.385000         2.53568    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95106520     iterations=    17 aa    -0.562581        0.746832       -0.372850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13625996     iterations=    13 aa      2.90922        0.513168E-01     1.64354    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84910507     iterations=     9 aa    -0.215891         1.30560       -0.648492    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92040354     iterations=    11 aa     -1.44184       -0.756019       -0.344291    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88920225     iterations=    16 aa     0.735433       -0.377989        0.737093    
guidesymopt> BEST orientation guidesym value     -20.95106520     for aa     0.1089833626         1.068062681        -1.740752778     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6192429     RMS=    0.6634342823E-02
guidesymcheck> mean and sd:         0.3759852034        0.2744297709 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3737056729        0.2645133256 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77857 E=    -120.533314179647     steps=   96 RMS= 0.54255E-02 Markov E=    -120.619242851419     t=     4600.4
guidesymopt> initial guidesym value for identity orientation=    -19.88265991    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42011618    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76858593     iterations=     8 aa      1.21216         1.32452         2.12209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20783613     iterations=     9 aa     0.695618       -0.555574        0.152686    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.42011618     iterations=     9 aa      1.09186       -0.202457E-01    -1.48088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05461872     iterations=    12 aa     -2.20793       -0.448040        0.761850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05461872     iterations=    15 aa     0.922967       -0.371074        0.167029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05461872     iterations=    11 aa     -1.31038        -2.40764         1.48545    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.53145738     iterations=    11 aa     -1.04747       -0.802574         2.51191    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98103423     iterations=    10 aa      2.00460        -1.01706         1.60336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42011618     iterations=    10 aa     0.963927        -2.29328         1.22911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97032810     iterations=     8 aa     -1.59034         1.15784        -1.84808    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.53145738     iterations=     7 aa     0.581484         1.12007        -2.35183    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20783613     iterations=    12 aa     -2.12595        0.836231        0.404754    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22249066     iterations=     8 aa     -2.66966         1.37022         1.47014    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53145738     iterations=    15 aa      1.07429        -1.93019       -0.356804    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22249066     iterations=    15 aa    -0.541182       -0.759017        0.146330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81382765     iterations=     6 aa     0.537538         2.38202         1.10435    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98103423     iterations=    11 aa     -2.00184       -0.737779        -1.40516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.57488406     iterations=     8 aa     -1.02274        0.692130         1.34654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22249066     iterations=    16 aa     0.865657        -3.27800        -1.39223    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20783613     iterations=    11 aa     -1.71625         1.45940        0.547790E-01
guidesymopt> BEST orientation guidesym value     -20.53145738     for aa      1.074288657        -1.930185572       -0.3568037569     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5333142     RMS=    0.5425519229E-02
guidesymcheck> mean and sd:         0.5233624045        0.4732832301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.3018556194        2.3018556194       -3.2532250833
guidesymcheck> mean and sd:         0.5156242769        0.4346537491 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77858 E=    -119.079881856013     steps=   95 RMS= 0.69953E-02 Markov E=    -120.533314179647     t=     4600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77859 E=    -120.238282951189     steps=   83 RMS= 0.78315E-02 Markov E=    -120.533314179647     t=     4600.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77860 E=    -120.449537021343     steps=   75 RMS= 0.67754E-02 Markov E=    -120.533314179647     t=     4600.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77861 E=    -119.324219866790     steps=  109 RMS= 0.76518E-02 Markov E=    -120.533314179647     t=     4600.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77862 E=    -120.696298863549     steps=  110 RMS= 0.51810E-02 Markov E=    -120.533314179647     t=     4600.7
guidesymopt> initial guidesym value for identity orientation=    -19.59614347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.07771625    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.66496469     iterations=     7 aa     -1.17206         1.98552        -2.34188    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01390953     iterations=     7 aa      1.33692         1.51920        0.852724E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92843003     iterations=    13 aa    -0.801571        -1.84927        0.513709E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96438595     iterations=    11 aa     -2.23001       -0.185873        0.400536    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01111821     iterations=     7 aa     -1.26455       -0.267388         1.06843    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84447034     iterations=    17 aa    -0.141772       -0.754099E-02     1.01325    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85989989     iterations=     9 aa      2.07497         1.64237        -1.54609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01390953     iterations=    10 aa     0.351201         2.08399        0.771155    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.65684209     iterations=     8 aa    -0.357736        0.621505       -0.257940    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77975441     iterations=    24 aa     0.216204        0.187455        0.705399    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85989989     iterations=     8 aa     0.186951        -1.07329       -0.760085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.59597903     iterations=     7 aa     -1.17348        -1.37200         1.18510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.74529977     iterations=    12 aa     0.729205         2.07757         1.43519    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.07670529     iterations=    13 aa     0.164828E-01     2.55870       -0.828922    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01111821     iterations=     8 aa    -0.947536        0.793701       -0.503937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93301531     iterations=    12 aa      1.18813        0.709093        -1.48627    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.17645339     iterations=    13 aa     0.848576        0.574974       -0.313533    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77975441     iterations=    10 aa     0.217934        0.184885        0.684027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.77975441     iterations=     8 aa     -1.13761         2.89068       -0.438048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83308593     iterations=     6 aa    -0.893541        0.507117         1.01330    
guidesymopt> BEST orientation guidesym value     -20.17645339     for aa     0.8485756217        0.5749742364       -0.3135327781     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6962989     RMS=    0.5181017209E-02
guidesymcheck> mean and sd:         0.4890442496        0.3479653600 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6829264783        1.6829264783       -3.6839440183
guidesymcheck> mean and sd:         0.5054636918        0.3454506059 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77863 E=    -119.747369983080     steps=  111 RMS= 0.76182E-02 Markov E=    -120.696298863549     t=     4600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77864 E=    -119.363691410265     steps=   93 RMS= 0.59738E-02 Markov E=    -120.696298863549     t=     4600.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77865 E=    -118.962390556351     steps=   90 RMS= 0.79355E-02 Markov E=    -120.696298863549     t=     4600.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77866 E=    -120.667505463191     steps=   90 RMS= 0.73542E-02 Markov E=    -120.696298863549     t=     4601.0
guidesymopt> initial guidesym value for identity orientation=    -19.60141626    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21936347    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.28733390     iterations=    15 aa    -0.873059        0.354905        0.546219    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85094813     iterations=    14 aa      2.16501        -2.07551       -0.507283E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80944307     iterations=     7 aa     -2.43400        -1.41656        0.476052E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68891290     iterations=     8 aa     -1.08483        0.322106       -0.618814    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28733390     iterations=     8 aa    -0.851901        0.394109        0.458916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21936347     iterations=    11 aa     -2.34818        0.593761        0.336213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.68386781     iterations=    12 aa     0.241131         2.14123        0.362554E-03
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68386781     iterations=    16 aa     0.298893         2.13410       -0.309353E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21936347     iterations=    17 aa    -0.819177         2.33693       -0.566788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94080998     iterations=     9 aa     -1.22953       -0.892947E-01    -1.23635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68092195     iterations=     8 aa      1.43970        0.139868        0.418791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89290905     iterations=     8 aa      1.84377        -1.43666         1.64100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.60219410     iterations=    17 aa     -1.36193        -1.04667        0.892520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95197278     iterations=    12 aa    -0.621638       -0.577907       -0.333625    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.28733390     iterations=    12 aa     0.127638         1.08716        -1.84461    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95197278     iterations=    10 aa      2.39555        0.388421       -0.755709    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95327012     iterations=     9 aa     0.799526       -0.524675       -0.565523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80462223     iterations=     7 aa     0.192661         2.08723        -1.24092    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00271559     iterations=    20 aa    -0.421244        -2.35077        -1.68459    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.80925811     iterations=    15 aa    -0.691451        0.734858        0.444880    
guidesymopt> BEST orientation guidesym value     -20.28733390     for aa    -0.8730587988        0.3549045416        0.5462189590     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6675055     RMS=    0.7354249759E-02
guidesymcheck> mean and sd:         0.5209924735        0.4092290071 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.0463427774        2.0463427774       -3.5441033761
guidesymcheck> mean and sd:         0.5033410927        0.3668164324 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.6065350639        2.7732491845       -3.5714684667
      41        1.6760550422        3.2920416871       -3.2907296483
guidesymcheck> suggest replacing atom       41 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77867 E=     -119.9705198712 steps=   64 RMS= 0.60243E-02                               t=     4601.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77868 E=     -119.8354701342 steps=   53 RMS= 0.77090E-02                               t=     4601.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77869 E=    -119.672692417565     steps=  124 RMS= 0.75849E-02 Markov E=    -120.667505463191     t=     4601.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77870 E=    -119.151773169009     steps=  132 RMS= 0.61565E-02 Markov E=    -120.667505463191     t=     4601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77871 E=    -120.399903731894     steps=   82 RMS= 0.60751E-02 Markov E=    -120.667505463191     t=     4601.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77872 E=    -118.859403791049     steps=  194 RMS= 0.67750E-02 Markov E=    -120.667505463191     t=     4601.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77873 E=    -119.801159841967     steps=   70 RMS= 0.68698E-02 Markov E=    -120.667505463191     t=     4601.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77874 E=    -119.044673836120     steps=  102 RMS= 0.75297E-02 Markov E=    -120.667505463191     t=     4601.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77875 E=    -120.877151529488     steps=   88 RMS= 0.73874E-02 Markov E=    -120.667505463191     t=     4601.5
guidesymopt> initial guidesym value for identity orientation=    -19.81186622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27750840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98172707     iterations=    10 aa     0.457526E-01    0.175800        -2.84414    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79869136     iterations=    11 aa    -0.224832E-01     1.51757       -0.115952    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03286268     iterations=    14 aa     0.675974       -0.804050         2.43460    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38596184     iterations=    11 aa     0.303928         1.09811        -1.99302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79869136     iterations=    12 aa      1.90749        0.553175        -2.05694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84228625     iterations=    11 aa    -0.567775       -0.914501         1.31613    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92199142     iterations=    11 aa      1.39335         1.07328         2.25183    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68435804     iterations=    12 aa      2.19590        0.225047         1.59446    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.38596184     iterations=     8 aa    -0.311696        -2.39209       -0.997353    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84228625     iterations=     8 aa     0.786116         2.22194         1.02779    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83809787     iterations=     9 aa      2.65056        -1.47459       -0.364810    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38596184     iterations=    12 aa     0.427401         1.10395        -2.16698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25329939     iterations=    19 aa     -2.25690        0.282945        -1.02234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.63542712     iterations=    10 aa     0.271598        -1.47231        0.937191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13179958     iterations=     8 aa     0.906123        0.177535        0.886608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13179958     iterations=    13 aa     -2.12198        0.752938       -0.626204E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77237380     iterations=    12 aa     -1.54774       -0.398372       -0.586729    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98172707     iterations=     8 aa    -0.221504E-01    0.149585        -2.04296    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81536901     iterations=     8 aa    -0.654597        -1.56186         1.86068    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.38596184     iterations=    13 aa    -0.371060        0.892820       -0.791699    
guidesymopt> BEST orientation guidesym value     -20.38596184     for aa    -0.3116955467        -2.392093671       -0.9973533142     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8771515     RMS=    0.7387437158E-02
guidesymcheck> mean and sd:         0.5316850513        0.4380932203 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.9045793791        1.9045793791       -3.3772065237
       8        2.1167967343        2.1167967343       -3.1844314209
guidesymcheck> suggest replacing atom        8 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77876 E=     -119.7548636904 steps=   59 RMS= 0.69197E-02                               t=     4601.6
guidesymcheck> suggest replacing atom       49 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77877 E=     -120.8746412484 steps=   55 RMS= 0.77228E-02                               t=     4601.6
guidesymcheck> mean and sd:         0.5482985285        0.4492219684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.1453499666        4.0499293457       -3.3811316975
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77878 E=    -120.840194158348     steps=   67 RMS= 0.67652E-02 Markov E=    -120.877151529488     t=     4601.6
guidesymopt> initial guidesym value for identity orientation=    -19.88981142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.02351697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.75675149     iterations=    11 aa    -0.263060        0.341330       -0.211177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82538321     iterations=     9 aa      1.29861         1.12875        -1.48428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98334884     iterations=    11 aa    -0.573509       -0.967837        -1.23557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02045934     iterations=    21 aa    -0.350452E-01    -1.12418        -1.14002    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.28951417     iterations=    11 aa    -0.727927        0.787310         1.90473    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.43767872     iterations=    18 aa      2.26275         1.21793         1.23621    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05292872     iterations=    21 aa      1.11165       -0.353129         3.47669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83586712     iterations=     7 aa     -1.08114        -1.03858         1.29754    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93264630     iterations=    13 aa      1.47905         1.66603        0.656596    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85213611     iterations=     7 aa    -0.248631        0.292731        -3.00201    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83876221     iterations=     6 aa    -0.864923        -1.36092        0.603111    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05070515     iterations=    13 aa    -0.941912        0.678416E-01    -1.87968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23490846     iterations=    15 aa     0.521074       -0.756040       -0.386836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10753382     iterations=     8 aa     -1.40710        0.970733         2.29705    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83586712     iterations=    11 aa      1.43191        -1.22010       -0.973118    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98334884     iterations=    13 aa      1.34361       -0.196252         2.25420    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18118034     iterations=    15 aa     0.649023       -0.654505       -0.997992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18118034     iterations=    13 aa    -0.719831E-01    -1.20565        -2.51495    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.43767872     iterations=    16 aa     -1.06582       -0.224778         1.75778    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93215320     iterations=     7 aa     0.179601       -0.290755        -2.65875    
guidesymopt> BEST orientation guidesym value     -20.43767872     for aa     -1.065815664       -0.2247775545         1.757780787     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8401942     RMS=    0.6765168266E-02
guidesymcheck> mean and sd:         0.5351366843        0.4392064523 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      54        1.9708526935        1.9708526935       -3.5378803009
      49        2.1400173177        2.1400173177       -3.3923816948
guidesymcheck> suggest replacing atom       49 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77879 E=     -119.8154583944 steps=   55 RMS= 0.78780E-02                               t=     4601.7
guidesymcheck> suggest replacing atom       54 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77880 E=     -119.4908434306 steps=   59 RMS= 0.62064E-02                               t=     4601.7
guidesymcheck> mean and sd:         0.5269526444        0.4357367761 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.9406652612        4.0806825789       -3.3508281323
       8        2.0685579094        2.2441269423       -3.2401340938
guidesymcheck> suggest replacing atom        8 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77881 E=     -119.7540605527 steps=   66 RMS= 0.73144E-02                               t=     4601.8
guidesymcheck> suggest replacing atom       49 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77882 E=     -120.8380943876 steps=   45 RMS= 0.78790E-02                               t=     4601.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77883 E=    -120.422086810883     steps=   73 RMS= 0.74252E-02 Markov E=    -120.840194158348     t=     4601.9
guidesymopt> initial guidesym value for identity orientation=    -20.03559114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10757720    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90046889     iterations=     7 aa     0.796607       -0.804257         1.71762    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.53867112     iterations=    11 aa      1.17599        -1.86449       -0.262247    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.53867112     iterations=    12 aa    -0.660194        -2.36928        -1.10767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83294131     iterations=     6 aa    -0.876896       -0.997919        -1.88657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94674731     iterations=    17 aa      1.41555         1.31630        -1.25222    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02619295     iterations=    14 aa     -1.24323       -0.418534         1.38602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29015474     iterations=     9 aa      2.37037        -1.18397        -1.29225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81627739     iterations=    23 aa     -1.41826       -0.802174       -0.256500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94678266     iterations=    12 aa     -1.22023         2.87930       -0.309148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94674731     iterations=     7 aa     0.960569         1.56239       -0.884730    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10757720     iterations=    17 aa      2.91169        0.983997        0.734225E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02639837     iterations=     7 aa    -0.574146        0.400410         2.53928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94674731     iterations=    18 aa    -0.400835         1.70701        0.245820    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.53867112     iterations=    20 aa      1.58957        -1.50957        0.167853E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27786198     iterations=    10 aa     0.691206       -0.568749       -0.150127    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.53867112     iterations=     9 aa      2.00779       -0.941463        0.375810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99129809     iterations=    14 aa     -1.66398       -0.967817       -0.675596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83294131     iterations=    12 aa    -0.290835        -1.13596        -1.07550    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99992856     iterations=    20 aa     0.399344       -0.524183        -2.04268    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81627739     iterations=    10 aa    -0.615823        -1.56555        0.785618    
guidesymopt> BEST orientation guidesym value     -20.53867112     for aa      2.007790863       -0.9414630483        0.3758095792     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4220868     RMS=    0.7425206629E-02
guidesymcheck> mean and sd:         0.5083085156        0.3829481599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7098544728        1.7098544728       -3.3988773558
guidesymcheck> mean and sd:         0.5109778070        0.3802873586 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.9105843908        3.5201622586       -3.4868166451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77884 E=    -119.843628605405     steps=   77 RMS= 0.73172E-02 Markov E=    -120.422086810883     t=     4601.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77885 E=    -119.843599291309     steps=  130 RMS= 0.53189E-02 Markov E=    -120.422086810883     t=     4602.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77886 E=    -120.404696474827     steps=   96 RMS= 0.53532E-02 Markov E=    -120.422086810883     t=     4602.1
guidesymopt> initial guidesym value for identity orientation=    -19.95463674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90028074    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03375809     iterations=    11 aa     0.188632       -0.227208        -2.34436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26594228     iterations=    10 aa     -1.61281        0.491949         2.15393    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64583642     iterations=    16 aa     0.698410        -1.04366         2.57398    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27625113     iterations=     9 aa      1.18505        0.461712         2.08975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22745884     iterations=     8 aa    -0.205711         1.37972         1.11894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79160403     iterations=    14 aa     -1.84038       -0.179851E-01    -1.05815    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27625113     iterations=    20 aa    -0.795095        -1.14322        -2.44050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97536153     iterations=    15 aa    -0.112748         2.43680       -0.301815    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43224102     iterations=    11 aa     0.747460         1.07600        -2.46690    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03375809     iterations=    25 aa    -0.319656E-01   -0.478124        -3.84172    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22745884     iterations=    12 aa      1.57750       -0.107063        -1.86169    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26594228     iterations=     6 aa     -1.23287        0.864404         1.67248    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27625113     iterations=    11 aa      1.04986       -0.235421         1.04841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15894492     iterations=    16 aa    -0.364981         2.45145        -1.28250    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24867014     iterations=    16 aa    -0.110892         2.71004       -0.931436    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43224102     iterations=    19 aa    -0.579053        0.768951       -0.224069    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98753965     iterations=    14 aa      1.30040         2.69918        0.319199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17492428     iterations=    13 aa      1.34588        0.974994        0.901153    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23526925     iterations=    13 aa     -1.30989        -2.48787        -1.08862    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90028074     iterations=    12 aa      1.15444       -0.728022        -2.38956    
guidesymopt> BEST orientation guidesym value     -20.90028074     for aa      1.172305927       -0.5116834703        -2.137361037     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4046965     RMS=    0.5353182202E-02
guidesymcheck> mean and sd:         0.4250860582        0.2920109205 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.3495694267        1.3495694267       -3.6719780282
guidesymcheck> mean and sd:         0.4160188433        0.3019942712 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6615232238        1.8805182018       -3.4438738691
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77887 E=    -119.734678787990     steps=  102 RMS= 0.68696E-02 Markov E=    -120.404696474827     t=     4602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77888 E=    -119.789517005138     steps=  100 RMS= 0.69339E-02 Markov E=    -120.404696474827     t=     4602.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77889 E=    -118.639913367604     steps=  118 RMS= 0.75313E-02 Markov E=    -120.404696474827     t=     4602.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77890 E=    -120.412201393368     steps=   90 RMS= 0.60828E-02 Markov E=    -120.404696474827     t=     4602.3
guidesymopt> initial guidesym value for identity orientation=    -19.75181584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93926870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50634790     iterations=    13 aa    -0.969311         1.10472         2.74840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26681657     iterations=    13 aa      1.06255       -0.467008        0.678955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97060546     iterations=    26 aa    -0.377920        -1.10393         1.77588    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86954536     iterations=     6 aa     -1.79196        -2.13703       -0.599367    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06414767     iterations=    11 aa     0.397074       -0.954092        -1.59035    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.50634790     iterations=    20 aa     -1.53361        -1.52117        0.542563E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29190370     iterations=    11 aa      1.07088         1.96837        0.353967    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.65144222     iterations=     9 aa     0.491746        0.482526       -0.798749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26681657     iterations=    12 aa      1.30574        0.622791         2.14709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96890195     iterations=    10 aa      1.61485        0.958880        -1.05686    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93926870     iterations=     9 aa    -0.757245E-01    0.174600        -2.49632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36651397     iterations=    22 aa      2.32083       -0.286789        0.773718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77752104     iterations=    10 aa      1.45282        -1.01982        -1.00117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97060546     iterations=    25 aa    -0.601924         1.21882        -2.43670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77835650     iterations=     6 aa     -1.06564        -1.15149        -1.31008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13247582     iterations=    11 aa     -1.16584         2.92051       -0.355228    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29190370     iterations=    11 aa     0.705958        -1.06997         2.53841    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36651397     iterations=    17 aa      1.88331         2.26261         1.44705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28942357     iterations=    12 aa      1.27684         2.22516        -1.30771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29190370     iterations=     9 aa      1.77150         1.33774       -0.113646    
guidesymopt> BEST orientation guidesym value     -20.50634790     for aa     -1.533607584        -1.521167627        0.5425633278E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4122014     RMS=    0.6082847289E-02
guidesymcheck> mean and sd:         0.4640139602        0.3647467544 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      58        1.7029714485        1.7029714485       -3.5919095171
       4        1.8087817114        1.8087817114       -3.6799282585
guidesymcheck> suggest replacing atom        4 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77891 E=     -119.4323117275 steps=  100 RMS= 0.61831E-02                               t=     4602.4
guidesymcheck> suggest replacing atom       58 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77892 E=     -119.5161923223 steps=   60 RMS= 0.61734E-02                               t=     4602.5
guidesymcheck> mean and sd:         0.4992087596        0.3953886038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8629824185        3.6717641299       -3.4620748437
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77893 E=    -118.304237608980     steps=  141 RMS= 0.79191E-02 Markov E=    -120.412201393368     t=     4602.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77894 E=    -120.254781127643     steps=   78 RMS= 0.78537E-02 Markov E=    -120.412201393368     t=     4602.6
guidesymopt> initial guidesym value for identity orientation=    -20.08335422    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31502007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96157017     iterations=    17 aa     0.188391       -0.560443        0.247284E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96157017     iterations=     8 aa    -0.850371       -0.298252        -2.95804    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54019511     iterations=     8 aa     0.212414        -1.11406        -1.32276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34773702     iterations=    10 aa     0.924771        -1.93005       -0.446587    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54019511     iterations=    30 aa      1.01695       -0.309179        0.640383    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18161328     iterations=    16 aa     -1.40720         1.11806         2.12788    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98156420     iterations=     9 aa      1.16741         1.42187       -0.463379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27357225     iterations=    12 aa     -2.34798        -1.96396        -1.24068    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18415225     iterations=     9 aa     -1.75766       -0.644478       -0.852979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34118388     iterations=    14 aa      1.09062       -0.872682         2.53664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18972073     iterations=    13 aa     -2.55271        -1.66122       -0.283941    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38094348     iterations=    11 aa      1.66320       -0.826130         1.35470    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54019511     iterations=    14 aa    -0.176221        -1.23525        -1.89966    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54019511     iterations=    15 aa      1.10559       -0.351187E-01     1.11396    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18078802     iterations=    13 aa     -1.71098        0.677979       -0.304488    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28019355     iterations=    13 aa     -2.87774       -0.272799       -0.327652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53112284     iterations=     8 aa     -1.06733        0.530273        -2.31258    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41270852     iterations=    13 aa      1.01614        0.525044         2.23682    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09974601     iterations=     9 aa    -0.824881         1.15804        -1.46440    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96157017     iterations=    10 aa     0.159705E-01     2.56912       -0.244461    
guidesymopt> BEST orientation guidesym value     -20.54019511     for aa      1.105594629       -0.3511871131E-01     1.113959337     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2547811     RMS=    0.7853654059E-02
guidesymcheck> mean and sd:         0.5142473724        0.4039620067 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.0884681351        2.0884681351       -3.3712238512
guidesymcheck> mean and sd:         0.5086684269        0.3825276073 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77895 E=    -120.092345442349     steps=   78 RMS= 0.76530E-02 Markov E=    -120.254781127643     t=     4602.7
guidesymopt> initial guidesym value for identity orientation=    -20.13109320    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28701328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06364146     iterations=    11 aa      2.36583         1.70582        0.902816    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28701328     iterations=    12 aa      2.39869         1.93765        0.248493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24932095     iterations=    14 aa     -1.46149        0.237417       -0.411223    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58558361     iterations=    19 aa     -1.57354         2.13962         1.34205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51082433     iterations=    14 aa     0.972542        -1.91439       -0.397745    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51082433     iterations=     6 aa     -1.16712       -0.503403         2.09189    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.68424118     iterations=    18 aa     0.429986       -0.828871       -0.615436    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08047802     iterations=     8 aa    -0.581600       -0.430343        -2.17896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15665564     iterations=    18 aa      1.76962        -1.49497        -1.23060    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50550432     iterations=    10 aa      1.81030        0.755088        -2.07320    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36312051     iterations=    12 aa      1.08517        -1.57440        0.935843    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55114859     iterations=    11 aa     -2.40240        0.530584        -1.16162    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58558361     iterations=    20 aa     -1.56559         2.14273         1.34016    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76164315     iterations=    15 aa     -2.01536        0.698578        0.401721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36312051     iterations=     7 aa      1.91858       -0.800182E-01    -2.43644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51082433     iterations=    10 aa     0.495709         1.18803        -2.14632    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51082433     iterations=    20 aa     -1.01078        0.305660        0.854148    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03720169     iterations=    10 aa    -0.151703        -2.42165        0.355133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.73977425     iterations=    12 aa     -1.52620         2.31666       -0.229484    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08933578     iterations=     7 aa     0.639598       -0.209533       -0.216564    
guidesymopt> BEST orientation guidesym value     -20.76164315     for aa     -2.015361700        0.6985778886        0.4017212284     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0923454     RMS=    0.7652969449E-02
guidesymcheck> mean and sd:         0.4803421662        0.3763711091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.6248404539        1.6248404539       -3.0575376796
guidesymcheck> mean and sd:         0.4824292398        0.3851597652 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.8079163415        2.6587605834       -3.0206318836
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77896 E=    -119.790921395959     steps=  150 RMS= 0.74600E-02 Markov E=    -120.092345442349     t=     4602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77897 E=    -119.154784731857     steps=   59 RMS= 0.62481E-02 Markov E=    -120.092345442349     t=     4602.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77898 E=    -118.353745719902     steps=  135 RMS= 0.69047E-02 Markov E=    -120.092345442349     t=     4602.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77899 E=    -120.051056958553     steps=   87 RMS= 0.67199E-02 Markov E=    -120.092345442349     t=     4603.0
guidesymopt> initial guidesym value for identity orientation=    -20.18040744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77394836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97905638     iterations=    12 aa     -1.52085       -0.470300       -0.111597    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86486924     iterations=    10 aa     0.161391        -1.60421        -1.23273    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86486924     iterations=    14 aa     -1.81212       -0.370321         1.32257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05287795     iterations=     8 aa    -0.253473E-01     1.82126        0.460572    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86061649     iterations=    11 aa     -1.57783        0.148175        -1.08043    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62249971     iterations=    10 aa     0.749673E-01    -1.03268         1.52475    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00467241     iterations=     9 aa     0.876239E-01     1.73841        -2.38895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74540768     iterations=    12 aa     0.103991        -1.13352        -1.43054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05527743     iterations=    13 aa    -0.641599       -0.387836        -2.30409    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16259302     iterations=    10 aa     0.693362       -0.385010E-01    0.445179    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09901249     iterations=    29 aa    -0.833549         1.56292        -1.91196    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62249971     iterations=     9 aa     -1.96798         1.97132         1.39313    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49737307     iterations=    12 aa    -0.926199        -2.29062        -1.23528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05791135     iterations=    18 aa    -0.703787         1.85911        -1.74453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64441106     iterations=    12 aa    -0.680044        -2.05174        0.426819    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62249971     iterations=    14 aa     0.940457         2.02966        0.354240    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05527743     iterations=    10 aa      2.88576        0.697702       -0.896301    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62249971     iterations=    15 aa     -1.06785        0.729179        -2.55252    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49737307     iterations=    10 aa      1.47107        -1.56138       -0.297915E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.77394836     iterations=    15 aa     0.442208       -0.827528       -0.604244    
guidesymopt> BEST orientation guidesym value     -20.77394836     for aa     0.4422076989       -0.8275284372       -0.6042443484     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0510570     RMS=    0.6719931894E-02
guidesymcheck> mean and sd:         0.4609555483        0.3399305030 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4321579718        0.3019139473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.4346403326        2.3866539222       -3.3642434046
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77900 E=    -120.211826228093     steps=   97 RMS= 0.79067E-02 Markov E=    -120.051056958553     t=     4603.1
guidesymopt> initial guidesym value for identity orientation=    -20.19965125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31811657    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77479111     iterations=     9 aa    -0.326007        -1.04138        -2.00293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31811657     iterations=    12 aa     -2.80024        -1.48977       -0.230408    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56442746     iterations=    10 aa    -0.250501       -0.950082        0.935495    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06950778     iterations=    27 aa     0.739053         1.85715         1.97191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60176657     iterations=     7 aa     0.974071        -1.08813        -2.74377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70195776     iterations=    10 aa     -1.65606        -1.96297        -1.37842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31811657     iterations=    14 aa     0.301337E-01    0.171086        -1.84384    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37376365     iterations=    16 aa     0.256257        0.219664       -0.433315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06722434     iterations=     8 aa     0.904104         1.07507        -1.04384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14447493     iterations=    24 aa     0.938854       -0.843093       -0.746093    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60176657     iterations=    17 aa    -0.456048         1.16540         2.21834    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14497612     iterations=     7 aa     -1.48040         1.02775         2.16008    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00443147     iterations=     7 aa      2.19279        0.239617        0.571940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00443147     iterations=    10 aa     -1.02529       -0.273315         1.18692    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98564531     iterations=     9 aa    -0.398555        -1.30112       -0.155526    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92685421     iterations=    11 aa      2.73472        0.382083E-02    0.535169    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.77479111     iterations=    26 aa     -2.32955        -1.16771         1.19386    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04783967     iterations=    28 aa     0.795505       -0.888255E-02     2.62806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06950778     iterations=    11 aa      1.53586       -0.252317       -0.308312E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70195776     iterations=    12 aa     -1.06241        0.248945         1.28385    
guidesymopt> BEST orientation guidesym value     -20.77479111     for aa    -0.3260074208        -1.041384928        -2.002928392     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2118262     RMS=    0.7906738324E-02
guidesymcheck> mean and sd:         0.4721273000        0.3967037610 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.3878775763        2.3878775763       -3.0254639629
guidesymcheck> mean and sd:         0.4494730958        0.4350362368 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        3.0895161038        3.1420518311       -3.1437290099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77901 E=    -119.814453064929     steps=  130 RMS= 0.78913E-02 Markov E=    -120.211826228093     t=     4603.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77902 E=    -120.093965744191     steps=   88 RMS= 0.74776E-02 Markov E=    -120.211826228093     t=     4603.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77903 E=    -118.496475271808     steps=  102 RMS= 0.77129E-02 Markov E=    -120.211826228093     t=     4603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77904 E=    -120.212805929928     steps=   66 RMS= 0.68065E-02 Markov E=    -120.211826228093     t=     4603.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77905 E=    -119.894968745177     steps=  109 RMS= 0.70620E-02 Markov E=    -120.212805929928     t=     4603.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77906 E=    -119.662255185365     steps=   84 RMS= 0.70905E-02 Markov E=    -120.212805929928     t=     4603.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77907 E=    -120.212492518330     steps=   61 RMS= 0.67841E-02 Markov E=    -120.212805929928     t=     4603.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77908 E=    -120.117828737032     steps=   68 RMS= 0.71149E-02 Markov E=    -120.212492518330     t=     4603.5
guidesymopt> initial guidesym value for identity orientation=    -20.11136583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16250319    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14695682     iterations=     6 aa      1.60461        -1.03909       -0.578016    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99092485     iterations=    11 aa     0.167955E-01    0.840473        0.175778    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60946478     iterations=     7 aa     0.621142       -0.641953       -0.886043E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52360546     iterations=    13 aa      1.73479         1.35899       -0.117233    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10375942     iterations=    10 aa      1.03338        -1.52734        -2.49668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11848155     iterations=     8 aa      1.96773       -0.348556         2.14021    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52360546     iterations=     8 aa     0.140777        -1.07161         1.70749    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02228652     iterations=     9 aa     0.256164       -0.928395        0.508753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16273581     iterations=    10 aa     -2.36844        0.765339       -0.100926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39760107     iterations=    18 aa    -0.155655        0.373177         2.09409    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14099658     iterations=     7 aa     -1.05790       -0.798375         1.14634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11848155     iterations=    11 aa     0.817026        -1.33336        0.926939    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60946478     iterations=    22 aa     0.851524         1.20714         3.05568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00095205     iterations=     9 aa    -0.573940        0.868186        -1.08325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52405087     iterations=     9 aa     -2.34341        0.431175       -0.964067    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14099658     iterations=     7 aa     0.188062E-01     1.81715        -2.54506    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39760107     iterations=     8 aa     0.166674        0.290137        0.281369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52405087     iterations=    14 aa    -0.198289         1.10595         1.86733    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00095205     iterations=     8 aa      2.14889        0.770464        0.824469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99092485     iterations=    10 aa     -1.76753        -1.64234       -0.700750    
guidesymopt> BEST orientation guidesym value     -20.60946478     for aa     0.8515244718         1.207140495         3.055684920     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1178287     RMS=    0.7114880118E-02
guidesymcheck> mean and sd:         0.5093475387        0.4039884754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.4023676905        2.4023676905       -3.2667842283
guidesymcheck> mean and sd:         0.4852847412        0.3988806232 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.4782972297        2.4925539704       -3.1348772114
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77909 E=    -120.299575776678     steps=   95 RMS= 0.61796E-02 Markov E=    -120.117828737032     t=     4603.6
guidesymopt> initial guidesym value for identity orientation=    -20.22118198    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26543029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.60473593     iterations=    11 aa    -0.362772       -0.898409        0.762840    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28113205     iterations=    18 aa     -1.95229        -2.03377       -0.298859E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63208527     iterations=    14 aa     -1.29984        -1.78384        0.206622    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26543029     iterations=    12 aa    -0.186989       -0.412357E-01     1.77292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60473593     iterations=    19 aa      1.32867         1.75771        0.167597    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68468360     iterations=    10 aa     -1.03723         2.03002       -0.378028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11455410     iterations=     4 aa    -0.405024         1.45257        0.115842    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16766335     iterations=    14 aa    -0.701395        -2.83618         1.04081    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34578792     iterations=    13 aa     0.362231         2.10897         1.95944    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21461053     iterations=    14 aa      1.85163        0.463513        0.328173    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60473593     iterations=    16 aa    -0.826467       -0.474009       -0.467773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39942667     iterations=    11 aa     -2.18802       -0.511637E-01    0.754863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21461053     iterations=    10 aa    -0.460961        -1.53193         2.12932    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.68468360     iterations=    19 aa     -2.15515        0.766730        0.426233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20892921     iterations=     9 aa     -1.44675         1.21890       -0.540241E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68468360     iterations=    15 aa    -0.178447        -1.03085        -1.84488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61215162     iterations=    14 aa     0.628139         1.09112        -2.05990    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63208527     iterations=    12 aa    -0.951589        -2.01790        0.415030    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34578792     iterations=    19 aa     -1.06830         1.28861        -1.39298    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61215162     iterations=     9 aa    -0.705841        -2.22139        -1.04795    
guidesymopt> BEST orientation guidesym value     -20.68468360     for aa     -2.155145294        0.7667300971        0.4262327405     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2995758     RMS=    0.6179580548E-02
guidesymcheck> mean and sd:         0.4917234555        0.4407393510 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.8593854502        2.8593854502       -3.1319140824
guidesymcheck> mean and sd:         0.5085890367        0.4222230226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        2.5579379147        2.5907995642       -3.2772658939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77910 E=    -119.747688587131     steps=   93 RMS= 0.71640E-02 Markov E=    -120.299575776678     t=     4603.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77911 E=    -120.478505073881     steps=  178 RMS= 0.70618E-02 Markov E=    -120.299575776678     t=     4603.8
guidesymopt> initial guidesym value for identity orientation=    -19.90327691    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83549242    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83549242     iterations=    10 aa     -2.04970         1.78110        -1.36429    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86290983     iterations=     8 aa    -0.229163        0.912122        0.810755E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18533237     iterations=    21 aa      2.16279        -1.67991        -1.10182    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52964967     iterations=     6 aa     -2.35649       -0.275793E-01    0.849221    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52964967     iterations=    12 aa    -0.555470         2.20641       -0.584156    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83549242     iterations=    13 aa     -2.35550        0.227323       -0.889231    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82338513     iterations=    14 aa     0.972922         1.58153        -1.56431    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10523018     iterations=     6 aa     0.373130        -1.95973       -0.528259    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03815623     iterations=    11 aa    -0.906607       -0.622806         1.13739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03815623     iterations=     9 aa      1.07032        -2.13386        -1.19683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32991732     iterations=    13 aa     0.332672        -1.29055         1.84255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99777154     iterations=    14 aa      1.60634        0.731140        -1.82187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99777154     iterations=    11 aa      1.79274        0.511008        -2.02738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.79757388     iterations=    10 aa     0.266240        -2.95118        0.244368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03884787     iterations=    16 aa     -1.38022         1.20821       -0.693832    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.99777154     iterations=    13 aa     0.778077         1.30331       -0.900879    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52964967     iterations=    10 aa     -2.38784       -0.437565         1.00570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03884787     iterations=     8 aa    -0.849930         1.77733        -1.24154    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55495280     iterations=    12 aa     0.738988        -2.14905       -0.515634    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99453749     iterations=    12 aa    -0.436496         1.62526        0.345871    
guidesymopt> BEST orientation guidesym value     -20.83549242     for aa     -2.355495289        0.2273232952       -0.8892310172     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4785051     RMS=    0.7061828166E-02
guidesymcheck> mean and sd:         0.4689352370        0.4458846817 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        2.6827992589        2.6827992589       -3.2348992510
guidesymcheck> mean and sd:         0.4181364856        0.3196193910 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77912 E=    -120.502725342166     steps=   55 RMS= 0.44758E-02 Markov E=    -120.478505073881     t=     4603.9
guidesymopt> initial guidesym value for identity orientation=    -19.98998707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08133903    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99246521     iterations=     9 aa     0.769117        -2.88520        0.318553    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.64373397     iterations=    10 aa    -0.696176        -2.40071        -1.07583    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19520066     iterations=    22 aa     0.305262         2.27100       -0.574862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01506939     iterations=    15 aa      1.76268       -0.677121E-01    -1.32110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15462870     iterations=    12 aa     -2.16968       -0.323237         1.41023    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42957290     iterations=    18 aa    -0.654859         1.35490        -2.59490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90131834     iterations=    14 aa     -2.33540        0.981363         1.28717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09843742     iterations=     8 aa      2.59120        0.423779        -1.90921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64373397     iterations=    17 aa    -0.156786        0.956402        -1.16962    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64373397     iterations=    14 aa     -1.28882        -2.29515        -1.24224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24912221     iterations=     8 aa      1.20822         1.57521         1.30414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10318602     iterations=    11 aa     0.602566       -0.346727        -1.72565    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06236688     iterations=    11 aa     -2.47408       -0.377166        0.510929E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96946692     iterations=    15 aa      1.04555        -1.99456        0.238457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08920831     iterations=    13 aa     -2.25766         1.02658       -0.188042    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08920831     iterations=    11 aa     -1.24064         2.31027       -0.699144    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24912221     iterations=    23 aa      1.75954        0.276142        0.255142    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97270164     iterations=     8 aa     0.477943        -1.87169        -2.12460    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18774380     iterations=    18 aa    -0.742951        -1.22880       -0.544072    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10190353     iterations=    12 aa     -1.74228       -0.734813        0.906362    
guidesymopt> BEST orientation guidesym value     -21.08133903     for aa    -0.6096530605         1.113713184         2.424405097     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.5027253     RMS=    0.4475761619E-02
guidesymcheck> mean and sd:         0.3935804113        0.3200906836 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4399669186        0.4812067198 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.8482093329        3.4794294374       -3.4342698234
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77913 E=    -119.924069880334     steps=   85 RMS= 0.73478E-02 Markov E=    -120.502725342166     t=     4603.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77914 E=    -120.277824987202     steps=   66 RMS= 0.66815E-02 Markov E=    -120.502725342166     t=     4604.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77915 E=    -119.080628849825     steps=  152 RMS= 0.57782E-02 Markov E=    -120.502725342166     t=     4604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77916 E=    -118.965249905978     steps=  123 RMS= 0.75521E-02 Markov E=    -120.502725342166     t=     4604.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77917 E=    -119.781839039759     steps=   81 RMS= 0.73551E-02 Markov E=    -120.502725342166     t=     4604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77918 E=    -119.327492453278     steps=   77 RMS= 0.59002E-02 Markov E=    -120.502725342166     t=     4604.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77919 E=    -119.337046809833     steps=  112 RMS= 0.78287E-02 Markov E=    -120.502725342166     t=     4604.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77920 E=    -119.258130342910     steps=   98 RMS= 0.72742E-02 Markov E=    -120.502725342166     t=     4604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77921 E=    -119.754984399034     steps=   82 RMS= 0.55474E-02 Markov E=    -120.502725342166     t=     4604.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77922 E=    -120.670345200676     steps=   87 RMS= 0.72961E-02 Markov E=    -120.502725342166     t=     4604.5
guidesymopt> initial guidesym value for identity orientation=    -20.19953799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87821580    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67232810     iterations=    11 aa     0.410305E-01     1.06753        -1.62236    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42129900     iterations=    13 aa     -1.05509        0.638574        -1.99434    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39733744     iterations=     9 aa      2.17221        -2.18611       -0.383770    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69945300     iterations=    10 aa      1.44415         2.18788        -1.29675    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67232810     iterations=    20 aa     0.716161        -2.14485       -0.576877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67232810     iterations=     7 aa     0.640284         1.11279        -2.46799    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32414483     iterations=    10 aa      1.26394        -2.73190        0.923730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36077133     iterations=    17 aa      1.27613         1.98392        0.807095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37431000     iterations=    11 aa      1.21135         1.90346        0.912495E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69945300     iterations=     8 aa     -2.01615        0.957726        0.422466    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42368399     iterations=    12 aa    -0.675572       -0.692434        0.440947E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15300368     iterations=    13 aa    -0.825618        -1.93806         1.96298    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27409982     iterations=    12 aa     -2.59014       -0.176894         1.20568    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34008859     iterations=    11 aa    -0.749612         1.82771       -0.812274    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11420458     iterations=     7 aa      1.36429        -1.31952        0.969263    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12615869     iterations=     8 aa     -1.76770        0.529674         2.02726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36077133     iterations=    10 aa      2.14609        0.589234        0.389038E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67232810     iterations=     8 aa     0.349480        -2.28257       -0.753254    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42129900     iterations=    20 aa     0.732811        -1.28826         2.67075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67232810     iterations=    11 aa      1.89986        -1.12332        0.212715    
guidesymopt> BEST orientation guidesym value     -20.87821580     for aa      1.040757280       -0.2070257449        -1.748059011     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6703452     RMS=    0.7296120483E-02
guidesymcheck> mean and sd:         0.4222796240        0.2809053603 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4520539394        0.3756914764 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.7356607326        2.8259485139       -3.3399980740
      55        2.1393217125        2.3560646555       -3.5278107336
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77923 E=     -120.0994691496 steps=  103 RMS= 0.73710E-02                               t=     4604.5
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77924 E=     -119.0586705743 steps=   90 RMS= 0.48581E-02                               t=     4604.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77925 E=    -119.102996782167     steps=  101 RMS= 0.72331E-02 Markov E=    -120.670345200676     t=     4604.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77926 E=    -118.718710288785     steps=  112 RMS= 0.77562E-02 Markov E=    -120.670345200676     t=     4604.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77927 E=    -119.636315797532     steps=  107 RMS= 0.67482E-02 Markov E=    -120.670345200676     t=     4604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77928 E=    -120.119333787589     steps=   63 RMS= 0.59635E-02 Markov E=    -120.670345200676     t=     4604.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77929 E=    -120.123335335529     steps=   58 RMS= 0.73902E-02 Markov E=    -120.670345200676     t=     4604.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77930 E=    -119.384346239538     steps=   70 RMS= 0.74142E-02 Markov E=    -120.670345200676     t=     4604.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77931 E=    -120.644486381820     steps=   63 RMS= 0.63466E-02 Markov E=    -120.670345200676     t=     4604.9
guidesymopt> initial guidesym value for identity orientation=    -20.13039378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85053367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35092501     iterations=    16 aa      2.05806         1.03361       -0.486647    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69857878     iterations=    13 aa     0.741583         1.08719        -2.57734    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69857878     iterations=     7 aa    -0.963811        0.186185         1.00909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69857878     iterations=    16 aa      1.55938        -1.55998       -0.536302E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69857878     iterations=    12 aa      1.91323        -1.11618        0.232810    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01595054     iterations=    14 aa     -1.56038        0.447319       -0.127306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07654500     iterations=     7 aa    -0.459452         1.36472        -1.26026    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72153034     iterations=     9 aa    -0.312328         2.27829       -0.668571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06970997     iterations=     9 aa    -0.748153        -1.24593       -0.936557    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.72153034     iterations=    12 aa     -2.37835       -0.862402         1.16363    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35092501     iterations=     8 aa      1.06366       -0.813866         2.82301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07654500     iterations=    10 aa      1.54912         1.63475         1.69598    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.85053367     iterations=     9 aa    -0.158693         1.04532         1.78238    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17882878     iterations=     9 aa     -1.40382        0.162445       -0.595888E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69857878     iterations=    13 aa      2.34004        0.790490E-01    0.825314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40999910     iterations=    10 aa    -0.999107E-02   -0.201700         2.80552    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22785323     iterations=    19 aa    -0.906953        0.403722        0.817601E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01190631     iterations=     6 aa     -1.75815       -0.884172        0.878086    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72153034     iterations=     8 aa     -2.39011       -0.197583        0.939580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37898879     iterations=    17 aa     -1.89389         2.01939         1.45339    
guidesymopt> BEST orientation guidesym value     -20.85053367     for aa     0.1771055865        0.9524803497         1.173537505     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6444864     RMS=    0.6346636150E-02
guidesymcheck> mean and sd:         0.4151975226        0.2823027085 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4465774245        0.3780921924 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.6890645653        2.8357711785       -3.3025684100
      55        2.2368759398        2.4389860601       -3.5569636047
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77932 E=     -119.9138525169 steps=   84 RMS= 0.73481E-02                               t=     4605.0
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77933 E=     -119.3015984485 steps=  108 RMS= 0.78852E-02                               t=     4605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77934 E=    -119.817072761608     steps=   69 RMS= 0.61997E-02 Markov E=    -120.644486381820     t=     4605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77935 E=    -119.770494433943     steps=   66 RMS= 0.78989E-02 Markov E=    -120.644486381820     t=     4605.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77936 E=    -119.789276291974     steps=   64 RMS= 0.79723E-02 Markov E=    -120.644486381820     t=     4605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77937 E=    -120.644222232950     steps=   58 RMS= 0.73766E-02 Markov E=    -120.644486381820     t=     4605.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77938 E=    -119.641088085792     steps=   87 RMS= 0.67004E-02 Markov E=    -120.644222232950     t=     4605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77939 E=    -118.967771047424     steps=  110 RMS= 0.77394E-02 Markov E=    -120.644222232950     t=     4605.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77940 E=    -120.338442370822     steps=   63 RMS= 0.67774E-02 Markov E=    -120.644222232950     t=     4605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77941 E=    -120.215788821223     steps=   79 RMS= 0.64471E-02 Markov E=    -120.644222232950     t=     4605.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77942 E=    -120.670935022409     steps=   93 RMS= 0.59384E-02 Markov E=    -120.644222232950     t=     4605.5
guidesymopt> initial guidesym value for identity orientation=    -20.15361291    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87596541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19614311     iterations=    10 aa      1.57042         1.43736        -1.36098    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39704581     iterations=    15 aa    -0.811042         2.33401         1.18224    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65918101     iterations=    16 aa    -0.913734        -1.14527         2.86466    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45466799     iterations=    14 aa     0.220140       -0.622494       -0.477082    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41815461     iterations=     9 aa      1.27865         2.34799        0.211231    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25757086     iterations=    21 aa    -0.374141         1.14956       -0.441354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15314766     iterations=    19 aa     -1.82087       -0.766237E-01    -2.04086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65918101     iterations=    14 aa    -0.877069        0.386192        0.556593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24103579     iterations=     9 aa    -0.266435         2.21904       -0.289885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66113773     iterations=     7 aa      1.02668       -0.111698         1.30577    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15314766     iterations=     7 aa      1.84505       -0.636542         2.25454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66113773     iterations=    28 aa     0.826047       -0.498338        0.510673    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32130552     iterations=    20 aa      2.02866         1.05954       -0.440855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65918101     iterations=    13 aa      2.24932       -0.319572        0.631293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14664207     iterations=     8 aa     -1.61367        0.284238        0.732363E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41815461     iterations=     7 aa      1.29776         2.33647        0.205923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38225427     iterations=    10 aa      1.69473        -2.58056       -0.195837    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16237936     iterations=    10 aa     0.689852        0.385812         1.46193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39704581     iterations=    22 aa    -0.477917         2.35277         1.06586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65918101     iterations=    10 aa      2.25150         1.15873         1.20187    
guidesymopt> BEST orientation guidesym value     -20.87596541     for aa     0.1768966315        0.9634452107         1.173036729     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.6709350     RMS=    0.5938391528E-02
guidesymcheck> mean and sd:         0.4205318265        0.2767632729 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4453353480        0.3675843392 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      58        1.6713128223        2.7166412915       -3.3404143406
      55        2.0766464583        2.2816087818       -3.5291416244
guidesymcheck> suggest replacing atom       55 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77943 E=     -120.0999120909 steps=  100 RMS= 0.56649E-02                               t=     4605.6
guidesymcheck> suggest replacing atom       58 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77944 E=     -119.0589342104 steps=   96 RMS= 0.52681E-02                               t=     4605.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77945 E=    -119.404039425388     steps=  105 RMS= 0.58579E-02 Markov E=    -120.670935022409     t=     4605.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77946 E=    -120.492944447917     steps=  149 RMS= 0.79923E-02 Markov E=    -120.670935022409     t=     4605.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77947 E=    -120.670780539488     steps=   84 RMS= 0.62534E-02 Markov E=    -120.670935022409     t=     4605.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77948 E=    -120.671220012842     steps=   93 RMS= 0.56653E-02 Markov E=    -120.670780539488     t=     4605.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77949 E=    -119.563949514424     steps=  144 RMS= 0.53025E-02 Markov E=    -120.671220012842     t=     4606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77950 E=    -120.671246395998     steps=   72 RMS= 0.46698E-02 Markov E=    -120.671220012842     t=     4606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77951 E=    -119.758870997091     steps=   95 RMS= 0.66622E-02 Markov E=    -120.671246395998     t=     4606.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77952 E=    -120.013750679136     steps=   88 RMS= 0.72480E-02 Markov E=    -120.671246395998     t=     4606.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77953 E=    -119.563559231621     steps=   96 RMS= 0.66056E-02 Markov E=    -120.671246395998     t=     4606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77954 E=    -119.403950500433     steps=  146 RMS= 0.67784E-02 Markov E=    -120.671246395998     t=     4606.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77955 E=    -119.647272582523     steps=  205 RMS= 0.74882E-02 Markov E=    -120.671246395998     t=     4606.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77956 E=    -120.159250940801     steps=  111 RMS= 0.68620E-02 Markov E=    -120.671246395998     t=     4606.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77957 E=    -119.618080063265     steps=  110 RMS= 0.63198E-02 Markov E=    -120.671246395998     t=     4606.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77958 E=    -120.343732094849     steps=   72 RMS= 0.62418E-02 Markov E=    -120.671246395998     t=     4606.5
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77959 E=    -118.868907148264     steps=  148 RMS= 0.69583E-02 Markov E=    -120.671246395998     t=     4606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77960 E=    -119.924394808666     steps=   82 RMS= 0.72569E-02 Markov E=    -120.671246395998     t=     4606.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77961 E=    -120.087723762769     steps=  194 RMS= 0.73963E-02 Markov E=    -120.671246395998     t=     4606.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77962 E=    -118.692158278797     steps=  110 RMS= 0.73230E-02 Markov E=    -120.671246395998     t=     4606.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77963 E=    -120.653973879163     steps=   88 RMS= 0.70662E-02 Markov E=    -120.671246395998     t=     4606.9
guidesymopt> initial guidesym value for identity orientation=    -20.41957182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98413970    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.49549148     iterations=    10 aa     0.430843        -2.81825        0.812681    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58935290     iterations=    18 aa    -0.641736       -0.634531       -0.643578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18336102     iterations=     8 aa     -1.12348         1.28456        -1.85341    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76359808     iterations=    26 aa     -1.79148         1.30980        0.222740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49549148     iterations=    15 aa     0.544712       -0.520624        -2.36820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63259419     iterations=    30 aa    -0.503105        0.580846        -3.09562    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15950728     iterations=     9 aa     0.264795         1.65072       -0.839975    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29079009     iterations=    15 aa     -1.13126        0.106778        0.102854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29079009     iterations=     7 aa      1.69064         1.36043         1.02107    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76359808     iterations=    11 aa    -0.526018        -1.05470        -2.18664    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37887935     iterations=     8 aa     0.477635         1.89434        0.666307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57133791     iterations=     9 aa      2.18783        0.483924       -0.607263    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15950728     iterations=     9 aa      1.43651       -0.788170         1.06793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37887935     iterations=    11 aa     -1.35677       -0.864623E-01    -1.31178    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76359808     iterations=     7 aa    -0.633068         2.16601       -0.497453    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.98413970     iterations=    11 aa     0.592020        0.692684        0.217916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47956787     iterations=     9 aa    -0.262010         2.53438       -0.467045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63259419     iterations=     8 aa      2.69138       -0.911346       -0.616854    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98413970     iterations=    11 aa    -0.329653         1.06724         2.06093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55360419     iterations=    10 aa      2.64720        -1.47308       -0.123061    
guidesymopt> BEST orientation guidesym value     -20.98413970     for aa    -0.5545875174         1.067994863         2.374561158     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6539739     RMS=    0.7066229880E-02
guidesymcheck> mean and sd:         0.4451990130        0.3142186819 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4463416974        0.3406962977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        2.0321555838        2.1669206537       -3.5882820226
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77964 E=    -120.514174428289     steps=   63 RMS= 0.58049E-02 Markov E=    -120.653973879163     t=     4606.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77965 E=    -120.721180073781     steps=   87 RMS= 0.79131E-02 Markov E=    -120.653973879163     t=     4607.0
guidesymopt> initial guidesym value for identity orientation=    -20.39791084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88555886    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53715963     iterations=    12 aa      2.23384         1.44919        -1.28261    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88555886     iterations=    14 aa     0.529493        -2.42603         1.04145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39230720     iterations=    10 aa     -1.23336         1.76242       -0.990185    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34809993     iterations=     9 aa    -0.306179        0.771588       -0.574058E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51143863     iterations=    12 aa      1.58864         1.49517       -0.484602E-02
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55595735     iterations=     9 aa     -2.20123       -0.765479       -0.796549    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88555886     iterations=    10 aa     0.736905        0.531516       -0.229342    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41699136     iterations=     8 aa     0.996869         2.16748        0.990753    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51143863     iterations=     7 aa    -0.432278       -0.878453        0.652128    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28312496     iterations=     7 aa     0.665026        -2.25275        0.286208    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.88555886     iterations=    10 aa      1.00942       -0.701102        -2.46509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58547885     iterations=     5 aa    -0.249964        0.129212       -0.465685    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63543752     iterations=    10 aa     -1.62196         1.50414        0.118168    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54297123     iterations=     9 aa     -2.11525        -1.46541         1.76134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50609433     iterations=    19 aa     -1.29351        -3.13139       -0.502562    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51143863     iterations=    22 aa     -1.05828        0.817792        -2.53873    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39230720     iterations=    18 aa     -2.00702       -0.726236E-01    0.253601    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63543752     iterations=    11 aa    -0.589736E-01    -1.02375        -1.42536    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88555886     iterations=    15 aa     0.259835        0.914035         1.01271    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53715963     iterations=    17 aa      1.89013         1.72576        -1.17282    
guidesymopt> BEST orientation guidesym value     -20.88555886     for aa      1.191976770        -2.341428697         1.230734049     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7211801     RMS=    0.7913073846E-02
guidesymcheck> mean and sd:         0.4908322842        0.4164511566 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        2.0983374032        2.0983374032       -3.2988760072
      55        2.2066027117        2.2066027117       -3.6726943165
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77966 E=     -118.8919497334 steps=   72 RMS= 0.75236E-02                               t=     4607.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77967 E=     -120.2892484944 steps=   66 RMS= 0.74362E-02                               t=     4607.1
guidesymcheck> mean and sd:         0.4626011267        0.3381323166 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77968 E=    -120.459364310658     steps=  105 RMS= 0.60398E-02 Markov E=    -120.721180073781     t=     4607.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77969 E=    -119.854058357498     steps=  125 RMS= 0.77000E-02 Markov E=    -120.721180073781     t=     4607.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77970 E=    -120.364328152131     steps=   97 RMS= 0.69475E-02 Markov E=    -120.721180073781     t=     4607.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77971 E=    -120.628671027296     steps=   81 RMS= 0.78525E-02 Markov E=    -120.721180073781     t=     4607.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77972 E=    -120.724124715552     steps=   64 RMS= 0.79081E-02 Markov E=    -120.721180073781     t=     4607.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77973 E=    -120.609226296074     steps=   69 RMS= 0.70596E-02 Markov E=    -120.724124715552     t=     4607.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77974 E=    -119.791802381297     steps=   74 RMS= 0.62145E-02 Markov E=    -120.724124715552     t=     4607.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77975 E=    -120.557484017238     steps=  106 RMS= 0.75904E-02 Markov E=    -120.724124715552     t=     4607.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77976 E=    -119.544952470843     steps=   64 RMS= 0.73470E-02 Markov E=    -120.724124715552     t=     4607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77977 E=    -119.020845457908     steps=  132 RMS= 0.68908E-02 Markov E=    -120.724124715552     t=     4607.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77978 E=    -120.625765485755     steps=  108 RMS= 0.61473E-02 Markov E=    -120.724124715552     t=     4607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77979 E=    -120.162832686041     steps=   65 RMS= 0.63224E-02 Markov E=    -120.724124715552     t=     4607.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77980 E=    -120.009944136048     steps=   74 RMS= 0.71894E-02 Markov E=    -120.724124715552     t=     4607.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77981 E=    -120.194613731593     steps=   87 RMS= 0.66547E-02 Markov E=    -120.724124715552     t=     4607.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77982 E=    -120.484455432173     steps=   59 RMS= 0.62353E-02 Markov E=    -120.724124715552     t=     4607.9
guidesymopt> initial guidesym value for identity orientation=    -20.19512365    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84380127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33962087     iterations=    13 aa    -0.274706        -1.12288        -2.62634    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27877645     iterations=    14 aa     -1.15008       -0.503259       -0.655611E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48693829     iterations=    11 aa     -3.05112         1.30684        0.113043    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58849419     iterations=     6 aa     -1.07010        -1.89299        0.256046E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55781258     iterations=    13 aa      1.91457         1.04598       -0.274407    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65151560     iterations=    27 aa    -0.391341         2.34493       -0.635717    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38209862     iterations=     8 aa     -1.44790        -2.11370         1.73160    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26959539     iterations=     8 aa      1.83022       -0.429115        -2.38236    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58849419     iterations=    10 aa     0.951820        -2.18598         1.01677    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84380127     iterations=    18 aa     -2.35444       -0.453464E-01   -0.747082    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12836169     iterations=    17 aa     0.335898        -2.96876        0.172009    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36461948     iterations=    18 aa      1.33790         1.14552         1.51704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38209862     iterations=    13 aa      1.71578         2.11601        -1.82868    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55781258     iterations=    14 aa      2.30654       -0.836731E-01   -0.855358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45333536     iterations=    11 aa    -0.760519         2.37469       -0.282592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29928114     iterations=     9 aa     0.575629       -0.301620E-01    -2.05837    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36461948     iterations=    12 aa     0.147015         2.06845        -1.96388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58849419     iterations=     7 aa     -1.36563        -1.69778       -0.160203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38209862     iterations=    14 aa     0.320578        -1.26021        -1.33122    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49490933     iterations=     8 aa     -1.11773        0.240597        -2.22716    
guidesymopt> BEST orientation guidesym value     -20.84380127     for aa     -2.354443903       -0.4534637664E-01   -0.7470824374     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4844554     RMS=    0.6235349546E-02
guidesymcheck> mean and sd:         0.4911780963        0.4208271956 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       7        1.9696541450        1.9696541450       -3.3838071671
      55        2.4353219306        2.4353219306       -3.3507211072
guidesymcheck> suggest replacing atom       55 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77983 E=     -118.9675313040 steps=   61 RMS= 0.70466E-02                               t=     4607.9
guidesymcheck> suggest replacing atom        7 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77984 E=     -120.2285247858 steps=  129 RMS= 0.74278E-02                               t=     4608.0
guidesymcheck> mean and sd:         0.4575882117        0.3078002524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77985 E=    -119.587794517155     steps=   75 RMS= 0.58771E-02 Markov E=    -120.484455432173     t=     4608.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77986 E=    -119.826218668684     steps=  106 RMS= 0.65056E-02 Markov E=    -120.484455432173     t=     4608.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77987 E=    -120.331608926500     steps=  110 RMS= 0.70248E-02 Markov E=    -120.484455432173     t=     4608.2
guidesymopt> initial guidesym value for identity orientation=    -19.96365500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75128526    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23504160     iterations=    11 aa     -2.45449        0.210194        -2.18590    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95827213     iterations=    13 aa     -1.47459        0.139850       -0.493756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14232535     iterations=     8 aa      2.91023       -0.918379        -1.09913    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75128526     iterations=    21 aa     0.189230        -1.01409        -1.29558    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45305058     iterations=     6 aa    -0.408933        -1.08295        0.598795    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21232101     iterations=    10 aa    -0.416730        -3.18906       -0.494168    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47019685     iterations=     9 aa      2.32739       -0.886384E-01    0.781498    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75128526     iterations=    12 aa     -1.40188         1.69168       -0.223379    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23504160     iterations=    17 aa     -1.00672         1.18595         1.08861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47019685     iterations=     8 aa     0.317620E-01     1.04300        -1.53434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96877691     iterations=    12 aa      1.95971        0.997885        0.387873    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23504160     iterations=     9 aa      2.01661        0.198724        -2.26335    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45305058     iterations=     9 aa      2.00600        0.573931       -0.746651    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14232535     iterations=     9 aa    -0.426458       -0.585629       -0.906520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47019685     iterations=    14 aa      1.73688         2.33815         1.45595    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49038685     iterations=     7 aa     -1.12866        0.863644         2.96713    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43305690     iterations=    11 aa     0.456940       -0.938216         2.22521    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12383639     iterations=    17 aa      1.52256        -1.62463       -0.852871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23504160     iterations=    13 aa      1.49973        0.853186        -1.70590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47019685     iterations=     7 aa     -1.06896       -0.277619         1.86817    
guidesymopt> BEST orientation guidesym value     -20.75128526     for aa     0.1892304891        -1.014088236        -1.295579158     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3316089     RMS=    0.7024768918E-02
guidesymcheck> mean and sd:         0.4775682699        0.4214362742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        2.1548992174        2.1548992174       -3.7127132311
guidesymcheck> mean and sd:         0.4548083828        0.3566102433 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7478837840        3.0890968012       -3.4136681255
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77988 E=    -119.619748591507     steps=  155 RMS= 0.79785E-02 Markov E=    -120.331608926500     t=     4608.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77989 E=    -119.349920839123     steps=  106 RMS= 0.78885E-02 Markov E=    -120.331608926500     t=     4608.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77990 E=    -119.581994604224     steps=  112 RMS= 0.62427E-02 Markov E=    -120.331608926500     t=     4608.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77991 E=    -120.298628355227     steps=   90 RMS= 0.66798E-02 Markov E=    -120.331608926500     t=     4608.5
guidesymopt> initial guidesym value for identity orientation=    -20.41566282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09171956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87094605     iterations=    20 aa     -2.29810       -0.517507         1.05021    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09171956     iterations=    11 aa    -0.994547        -1.97577        0.385110    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09171956     iterations=     9 aa      1.07655        -2.31625         1.25350    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88943940     iterations=    23 aa     -1.07203        0.159621E-01    -1.78765    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.87094605     iterations=    18 aa    -0.984279         1.93621       -0.427362    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87094605     iterations=    11 aa     -2.16171        0.439780        0.611227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88943940     iterations=    10 aa    -0.853722       -0.430639       -0.909307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49245740     iterations=     9 aa     -1.12765        0.107443         2.13484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87094605     iterations=    12 aa     -2.08258        0.654329        0.495095    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45968067     iterations=    13 aa     -1.44958         1.63210       -0.752519    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54602642     iterations=     9 aa     0.324641         1.46072       -0.288736    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40320974     iterations=    11 aa    -0.435781        -2.06030        -2.30178    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42427787     iterations=    13 aa      1.58287        -2.73727        0.450046E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09171956     iterations=    14 aa    -0.340752         1.11395         2.00948    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87094605     iterations=    11 aa      1.00530       -0.256493        0.880616    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.09171956     iterations=     8 aa      1.05378       -0.824448        -2.55498    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49245740     iterations=     8 aa     -2.40549        -1.23223        -1.30035    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87094605     iterations=     5 aa     -2.11484        -1.48001         1.37449    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44887856     iterations=    14 aa    -0.690212E-01   -0.306056         1.96789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88943940     iterations=    12 aa      1.89884         1.21621       -0.423372    
guidesymopt> BEST orientation guidesym value     -21.09171956     for aa      1.076547119        -2.316246432         1.253495319     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2986284     RMS=    0.6679831352E-02
guidesymcheck> mean and sd:         0.4122102308        0.2912078985 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        1.3192767573        1.3192767573       -3.4330341575
      50        1.4225125118        1.4225125118       -3.6348875785
guidesymcheck> suggest replacing atom       50 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77992 E=     -120.2960749758 steps=   68 RMS= 0.72167E-02                               t=     4608.6
guidesymcheck> suggest replacing atom       55 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      77993 E=     -119.4571960336 steps=   67 RMS= 0.75053E-02                               t=     4608.6
guidesymcheck> mean and sd:         0.4150314326        0.2835510979 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3946392219        1.4716357255       -3.7387505007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77994 E=    -120.063053652185     steps=   85 RMS= 0.70680E-02 Markov E=    -120.298628355227     t=     4608.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77995 E=    -120.296270884613     steps=   69 RMS= 0.67568E-02 Markov E=    -120.298628355227     t=     4608.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77996 E=    -119.655853774542     steps=   67 RMS= 0.78332E-02 Markov E=    -120.296270884613     t=     4608.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77997 E=    -119.970521725805     steps=   99 RMS= 0.68999E-02 Markov E=    -120.296270884613     t=     4608.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77998 E=    -119.395582942035     steps=  111 RMS= 0.69064E-02 Markov E=    -120.296270884613     t=     4608.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      77999 E=    -120.459119275688     steps=  101 RMS= 0.71856E-02 Markov E=    -120.296270884613     t=     4608.9
guidesymopt> initial guidesym value for identity orientation=    -20.15274997    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.39347406    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17055832     iterations=     4 aa     -1.59940         1.38409       -0.634784    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39347406     iterations=    12 aa     0.156384        -2.36812        0.845478    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45811392     iterations=    23 aa      1.73830        0.358528        0.316582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25771068     iterations=     9 aa      2.60606       -0.555291        -1.71697    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45811392     iterations=     8 aa      1.72508       -0.419769       -0.324229    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39395672     iterations=    11 aa      1.04639         1.10260         2.29746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24152331     iterations=    15 aa     0.700510       -0.197835       -0.919362E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66240203     iterations=    11 aa    -0.692270        -1.13435        -2.22758    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62332930     iterations=    13 aa     -1.03432       -0.305082         1.92825    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62332930     iterations=    10 aa     -1.03564       -0.452330         2.15020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45811392     iterations=     7 aa      1.75530        0.213928        0.197766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45811392     iterations=    19 aa      1.72499       -0.420256       -0.324631    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.39347406     iterations=    13 aa     -1.11797        0.906489         2.91205    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.39347406     iterations=    25 aa     0.966901        0.169498        -1.21426    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45811392     iterations=    18 aa      1.06871         1.71572         1.42547    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31460486     iterations=    10 aa    -0.139886        -2.47241        -1.26495    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29604555     iterations=    12 aa    -0.931586        0.466235         1.67761    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36322311     iterations=    18 aa      1.65982        -2.70405       -0.435896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22683794     iterations=    12 aa      2.82331        -1.12400       -0.739401E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66220721     iterations=     9 aa     0.118954        -1.22651         1.64407    
guidesymopt> BEST orientation guidesym value     -21.39347406     for aa     0.1563840728        -2.368123451        0.8454784608     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4591193     RMS=    0.7185639724E-02
guidesymcheck> mean and sd:         0.3738186471        0.3416472538 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8410940918        1.8410940918       -3.6221167318
guidesymcheck> mean and sd:         0.3469611689        0.2754586344 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78000 E=    -121.083911907034     steps=   92 RMS= 0.71625E-02 Markov E=    -120.459119275688     t=     4609.0
guidesymopt> initial guidesym value for identity orientation=    -20.14411079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.21396647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09415131     iterations=     8 aa     0.229351        -1.55407         2.40702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68763799     iterations=    12 aa     -1.09224       -0.219393         1.80032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16982965     iterations=    13 aa     -1.09084        0.480024       -0.342813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18360378     iterations=    21 aa    -0.652301         2.11457        -2.17875    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21273971     iterations=     7 aa     -1.48870       -0.480475E-01     1.83853    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32979965     iterations=    14 aa     0.611104E-01     1.42803        0.763475E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52802856     iterations=    15 aa     -2.04284        0.702188        0.566346    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.21396647     iterations=    17 aa     0.563353        0.735039        0.182191    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09415131     iterations=    11 aa      2.00970       -0.468072       -0.677405    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14623582     iterations=     6 aa      1.18222       -0.447840E-01    -2.38421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32979965     iterations=     9 aa    -0.313922        -1.68573       -0.141073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68763799     iterations=     7 aa     0.671475         1.08678        -2.40696    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16982965     iterations=     7 aa    -0.726525        -1.36136         2.20886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09415131     iterations=     8 aa    -0.902272       -0.746349        0.683096    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68763799     iterations=    14 aa    -0.702343E-01     1.03086        -1.31153    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25414204     iterations=    28 aa      2.18742        -1.39398        0.532618    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21396647     iterations=     6 aa     -1.12939        -1.92026        0.242810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57465135     iterations=     6 aa     -2.04188         1.57850        0.199572    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74798901     iterations=    18 aa     0.625583         2.20490        0.615951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18313280     iterations=    11 aa     0.610261         1.94137         2.24976    
guidesymopt> BEST orientation guidesym value     -21.21396647     for aa     0.5633530336        0.7350393622        0.1821914324     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0839119     RMS=    0.7162522984E-02
guidesymcheck> mean and sd:         0.3639150992        0.3027795513 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3681030551        0.3014314251 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78001 E=    -120.593590155182     steps=   76 RMS= 0.66349E-02 Markov E=    -121.083911907034     t=     4609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78002 E=    -121.082060995092     steps=   64 RMS= 0.70534E-02 Markov E=    -121.083911907034     t=     4609.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78003 E=    -120.774654489855     steps=   88 RMS= 0.77906E-02 Markov E=    -121.082060995092     t=     4609.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78004 E=    -119.512524291615     steps=   84 RMS= 0.76767E-02 Markov E=    -121.082060995092     t=     4609.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78005 E=    -120.825948852768     steps=  103 RMS= 0.72786E-02 Markov E=    -121.082060995092     t=     4609.3
guidesymopt> initial guidesym value for identity orientation=    -20.24551807    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05234962    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75865301     iterations=     7 aa     -1.11440        -2.26035        -1.25798    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36620331     iterations=    10 aa     -2.58416        0.261786       -0.447875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34396390     iterations=    15 aa    -0.275829        0.194626        -2.19645    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.02720320     iterations=     8 aa     -2.08857       -0.847642       -0.439475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28896146     iterations=     7 aa     -1.64701       -0.673901         2.43537    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60781131     iterations=    13 aa      1.74554         1.98006        -1.49859    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40173866     iterations=     8 aa     0.765503       -0.212980        -2.43674    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17437429     iterations=    11 aa     -1.86985       -0.442287        -2.82178    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36620331     iterations=     8 aa     0.432558       -0.838266        -3.00510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32549000     iterations=    10 aa     -1.66181        0.126689        0.239496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60781131     iterations=    14 aa    -0.194231        -1.16486        -1.62797    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02603699     iterations=    13 aa    -0.123814         1.10834        0.547562    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.05234962     iterations=    17 aa     0.401462E-02     2.23862        0.887218    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75865301     iterations=    18 aa     0.359050         1.11907        -1.94042    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17437429     iterations=     6 aa     -1.11020        -1.00552        -2.10248    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28896146     iterations=    13 aa     -2.27922        -1.13086        -1.85357    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20720021     iterations=     9 aa     -1.32179        0.446172       -0.500636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20720021     iterations=    15 aa      1.72912        0.425326        0.386541    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05234962     iterations=    24 aa      2.27958       -0.813542        -1.26341    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15074060     iterations=    14 aa      1.41084        0.706786        0.292752    
guidesymopt> BEST orientation guidesym value     -21.05234962     for aa     0.4014623585E-02     2.238621102        0.8872181997     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8259489     RMS=    0.7278600683E-02
guidesymcheck> mean and sd:         0.4284967581        0.4012297543 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        2.4204642473        2.4204642473       -3.8673918430
guidesymcheck> mean and sd:         0.4243229001        0.3949974540 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.8073532299        3.3415928072       -3.5580252981
      36        2.0065902337        2.4877037955       -3.3462029707
guidesymcheck> suggest replacing atom       36 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78006 E=     -120.7934986050 steps=   44 RMS= 0.71535E-02                               t=     4609.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78007 E=     -119.7908015566 steps=   92 RMS= 0.79834E-02                               t=     4609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78008 E=    -119.338802725968     steps=   76 RMS= 0.70320E-02 Markov E=    -120.825948852768     t=     4609.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78009 E=    -118.496743690702     steps=   98 RMS= 0.65296E-02 Markov E=    -120.825948852768     t=     4609.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78010 E=    -120.379486624006     steps=   96 RMS= 0.59343E-02 Markov E=    -120.825948852768     t=     4609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78011 E=    -119.693133151988     steps=   84 RMS= 0.66122E-02 Markov E=    -120.825948852768     t=     4609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78012 E=    -120.825970254430     steps=   64 RMS= 0.76032E-02 Markov E=    -120.825948852768     t=     4609.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78013 E=    -120.088247550973     steps=   94 RMS= 0.69812E-02 Markov E=    -120.825970254430     t=     4609.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78014 E=    -119.325888715589     steps=   99 RMS= 0.78086E-02 Markov E=    -120.825970254430     t=     4609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78015 E=    -119.899859135283     steps=  117 RMS= 0.70381E-02 Markov E=    -120.825970254430     t=     4609.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78016 E=    -119.768773802689     steps=   78 RMS= 0.78090E-02 Markov E=    -120.825970254430     t=     4609.9
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78017 E=    -119.877363736519     steps=  103 RMS= 0.76890E-02 Markov E=    -120.825970254430     t=     4609.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78018 E=    -119.576792435577     steps=  173 RMS= 0.71600E-02 Markov E=    -120.825970254430     t=     4610.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78019 E=    -120.637761368822     steps=   73 RMS= 0.49932E-02 Markov E=    -120.825970254430     t=     4610.1
guidesymopt> initial guidesym value for identity orientation=    -20.31209541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98192151    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29158352     iterations=     9 aa    -0.373399E-01     2.12400        -1.85026    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11929442     iterations=     9 aa    -0.786734         1.31235       -0.568542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11929442     iterations=     7 aa      1.56814         1.50638         2.01572    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19024278     iterations=     8 aa    -0.116116         1.05972         1.64668    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19024278     iterations=    10 aa     0.976711        -1.08538        -2.88133    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77127169     iterations=    16 aa     0.571243       -0.863569       -0.318806    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29158352     iterations=    14 aa    -0.452454         1.92811        -1.59519    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41838569     iterations=    10 aa    -0.432062E-02   -0.106021         2.62429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16454080     iterations=     9 aa      1.24424        -2.03369        0.848190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98192151     iterations=    20 aa     -1.20637        0.542187        -2.18131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21574418     iterations=    10 aa     0.572882        0.970428       -0.620723    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39987096     iterations=    14 aa      2.42898       -0.993598        0.570241    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19024278     iterations=    11 aa      1.01750        0.567536E-01    -1.33772    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19024278     iterations=     8 aa     0.270791        -2.37684        0.949822    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98192151     iterations=     9 aa    -0.816377         2.25834         1.22938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98192151     iterations=    15 aa     -1.17973        0.140930        -1.66161    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50595187     iterations=     9 aa     -2.61490       -0.472876       -0.615277    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29158352     iterations=     7 aa      1.29524        0.998234         1.40790    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29158352     iterations=     7 aa      1.17298         1.24269         1.64266    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98192151     iterations=    19 aa    -0.148039E-01     2.24282        0.892657    
guidesymopt> BEST orientation guidesym value     -21.19024278     for aa     0.9767105973        -1.085375947        -2.881326071     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6377614     RMS=    0.4993243531E-02
guidesymcheck> mean and sd:         0.3859511527        0.3011923147 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4931261050        1.4931261050       -3.5833191544
guidesymcheck> mean and sd:         0.3924402559        0.2911755524 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78020 E=    -119.209084075562     steps=   90 RMS= 0.77930E-02 Markov E=    -120.637761368822     t=     4610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78021 E=    -120.625241242661     steps=  100 RMS= 0.77901E-02 Markov E=    -120.637761368822     t=     4610.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78022 E=    -120.537762295025     steps=   60 RMS= 0.77450E-02 Markov E=    -120.637761368822     t=     4610.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78023 E=    -119.647679562916     steps=  219 RMS= 0.69724E-02 Markov E=    -120.637761368822     t=     4610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78024 E=    -119.002474381423     steps=   90 RMS= 0.71754E-02 Markov E=    -120.637761368822     t=     4610.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78025 E=    -120.316430509429     steps=  118 RMS= 0.49260E-02 Markov E=    -120.637761368822     t=     4610.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78026 E=    -120.766916812997     steps=  131 RMS= 0.61295E-02 Markov E=    -120.637761368822     t=     4610.6
guidesymopt> initial guidesym value for identity orientation=    -19.98263114    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55717871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36359544     iterations=     9 aa     -2.18986        0.994054E-01    0.864265    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.96412300     iterations=     9 aa     -2.28022         1.25699        -1.28818    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21789661     iterations=    19 aa    -0.857605         2.42742       -0.229478    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37351698     iterations=    11 aa      1.79186        -1.42242       -0.189097E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.96412300     iterations=    17 aa    -0.140258        -2.30426        0.766187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80910353     iterations=     6 aa    -0.316590        -1.88100         1.70421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55717871     iterations=    10 aa      1.95358        -2.23878        -1.45259    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79976781     iterations=     6 aa     -1.96779        0.733338         1.15048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10681034     iterations=    10 aa     0.227119E-01   -0.138657         2.90183    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87415225     iterations=     9 aa      1.67342        -1.71406        -1.80447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36903341     iterations=    11 aa      2.30926       -0.992068        -1.07774    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03129729     iterations=    17 aa    -0.963695         1.09046         1.39255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55717871     iterations=    13 aa     0.341548E-01     2.31420        0.698384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37351698     iterations=    13 aa     0.204385E-01    0.985033        -1.74740    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79976781     iterations=    11 aa     0.481767         1.92819       -0.761117    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87399551     iterations=    10 aa      1.69899        0.540980        0.519547    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55717871     iterations=    15 aa      1.89190         1.20611       -0.368974    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55717871     iterations=    11 aa     -1.76604         2.01020         1.30894    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96412300     iterations=     6 aa     -2.37671        0.652250        -1.10914    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55717871     iterations=     9 aa     0.615676        -1.00257         2.21831    
guidesymopt> BEST orientation guidesym value     -20.96412300     for aa     -2.280224575         1.256987956        -1.288180422     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7669168     RMS=    0.6129539970E-02
guidesymcheck> mean and sd:         0.4212669253        0.3610124031 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4154794170        0.3672714180 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8086545361        3.1065129806       -3.5415938624
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78027 E=    -120.020009719945     steps=  102 RMS= 0.67765E-02 Markov E=    -120.766916812997     t=     4610.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78028 E=    -120.884218729574     steps=   77 RMS= 0.61996E-02 Markov E=    -120.766916812997     t=     4610.7
guidesymopt> initial guidesym value for identity orientation=    -20.20549169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63635564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00023773     iterations=    14 aa      2.32938        -2.14999        0.440949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28984901     iterations=     9 aa     0.208693        -3.14405       -0.134647    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00066946     iterations=    32 aa      1.07410        -1.94388        0.853443    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08197063     iterations=     8 aa     0.259420        0.588847       -0.752973    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28984901     iterations=     9 aa    -0.172279E-01   -0.110071         2.41168    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31309717     iterations=    15 aa     0.906246       -0.589594        0.413213    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98661014     iterations=    14 aa    -0.873493       -0.736937        0.782441    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74231989     iterations=     7 aa      1.49616       -0.810216        -1.15531    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91036649     iterations=    10 aa     0.661908        -2.35369         1.04717    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96705459     iterations=     7 aa     0.662249        0.971389E-01     1.99563    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63635564     iterations=    10 aa    -0.588492         2.35823        0.915224    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.91036649     iterations=     9 aa     0.975854        0.198711        -1.16400    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57297655     iterations=    11 aa    -0.517348        -2.55561        -1.02057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01111508     iterations=    11 aa    -0.671800        -2.00324        -2.46659    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31309717     iterations=    13 aa      1.11048       -0.230557         1.07945    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91433835     iterations=    12 aa     -1.38628       -0.108552        0.304084E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63635564     iterations=    20 aa    -0.956604       -0.183708        -1.34430    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28984901     iterations=    12 aa      2.75469         1.32692        0.313919E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63635564     iterations=    20 aa    -0.797357       -0.455166       -0.736851    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90484048     iterations=    11 aa     0.275452       -0.762804        0.184780    
guidesymopt> BEST orientation guidesym value     -20.91036649     for aa     0.6619081955        -2.353693859         1.047169343     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8842187     RMS=    0.6199643361E-02
guidesymcheck> mean and sd:         0.4321517199        0.4402580314 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.9332131604        1.9332131604       -1.9416581912
      59        1.9497039473        1.9497039473       -3.7871954109
guidesymcheck> suggest replacing atom       59 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78029 E=     -120.5425311618 steps=   78 RMS= 0.64711E-02                               t=     4610.8
guidesymcheck> suggest replacing atom        4 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78030 E=     -120.9038245270 steps=   50 RMS= 0.65450E-02                               t=     4610.8
guidesymcheck> mean and sd:         0.3811789181        0.3084934830 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.8842187     to     -120.9038245    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78031 E=    -120.904417103786     steps=   68 RMS= 0.71238E-02 Markov E=    -120.903824526991     t=     4610.9
guidesymopt> initial guidesym value for identity orientation=    -20.38107134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44526535    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15628261     iterations=     9 aa    -0.755532E-01    -1.87764        -2.13821    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.44526535     iterations=     9 aa     -1.61454         2.03891        0.903463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25436166     iterations=    14 aa      2.05675        -2.05558        0.874236    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02646682     iterations=     9 aa    -0.669189       -0.150179       -0.440983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25436166     iterations=    16 aa     0.721368       -0.962681E-01    -2.12123    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09311064     iterations=    20 aa     -1.37691        0.325991       -0.525097    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.69912174     iterations=    15 aa    -0.479908       -0.750686        0.157036    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25032514     iterations=     8 aa     -2.21808        -1.04821        -1.73203    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42753927     iterations=     8 aa      2.43324        -1.93040       -0.625050E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42753927     iterations=    24 aa      2.09949         2.27877        0.494627E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29904578     iterations=     8 aa     -2.00076        -1.31341         1.28604    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.09191527     iterations=    11 aa     0.991599        -1.19342        -3.03214    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90545864     iterations=     8 aa     0.541559         1.47865       -0.655627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09311064     iterations=     8 aa    -0.930835        -1.23391         1.37470    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.09191527     iterations=    11 aa     -1.05440        -1.94996        0.259575    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42753927     iterations=    12 aa    -0.277721E-01    0.693592E-01    -2.74800    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06650127     iterations=    10 aa    -0.340828         1.21463        0.741396    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.09191527     iterations=     7 aa    -0.469378E-01     1.02991         1.42496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56697974     iterations=    16 aa      2.33955       -0.426981        0.465331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42753927     iterations=    15 aa    -0.461404E-01    0.404046E-01    -1.80696    
guidesymopt> BEST orientation guidesym value     -21.09191527     for aa     0.9915989659        -1.193424735        -3.032136329     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9044171     RMS=    0.7123835256E-02
guidesymcheck> mean and sd:         0.3669624927        0.2808116359 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4132815883        0.3979026298 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.6930238656        2.3925303284       -3.7902609515
       4        1.8561125825        2.4377847517       -1.9809103240
guidesymcheck> suggest replacing atom        4 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78032 E=     -120.9047850311 steps=   51 RMS= 0.43835E-02                               t=     4610.9
guidesymcheck> suggest replacing atom       59 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78033 E=     -120.5428040637 steps=   76 RMS= 0.58076E-02                               t=     4611.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78034 E=    -119.740228753492     steps=  136 RMS= 0.59073E-02 Markov E=    -120.904417103786     t=     4611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78035 E=    -120.413771445586     steps=   69 RMS= 0.75245E-02 Markov E=    -120.904417103786     t=     4611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78036 E=    -120.903799817755     steps=   78 RMS= 0.76453E-02 Markov E=    -120.904417103786     t=     4611.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78037 E=    -120.904254611762     steps=   54 RMS= 0.59920E-02 Markov E=    -120.903799817755     t=     4611.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78038 E=    -120.403870291821     steps=   80 RMS= 0.49936E-02 Markov E=    -120.904254611762     t=     4611.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78039 E=    -120.480427260969     steps=   81 RMS= 0.70338E-02 Markov E=    -120.904254611762     t=     4611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78040 E=    -119.749866613433     steps=   81 RMS= 0.55327E-02 Markov E=    -120.904254611762     t=     4611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78041 E=    -120.422310992877     steps=   68 RMS= 0.79486E-02 Markov E=    -120.904254611762     t=     4611.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78042 E=    -120.399661209311     steps=   62 RMS= 0.70676E-02 Markov E=    -120.904254611762     t=     4611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78043 E=    -120.511265785420     steps=   72 RMS= 0.60201E-02 Markov E=    -120.904254611762     t=     4611.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78044 E=    -119.292306325231     steps=  111 RMS= 0.57513E-02 Markov E=    -120.904254611762     t=     4611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78045 E=    -120.904360413690     steps=   54 RMS= 0.77455E-02 Markov E=    -120.904254611762     t=     4611.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78046 E=    -120.067770907982     steps=  102 RMS= 0.65517E-02 Markov E=    -120.904360413690     t=     4611.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78047 E=    -120.525327435319     steps=  101 RMS= 0.69166E-02 Markov E=    -120.904360413690     t=     4611.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78048 E=    -119.085453591845     steps=   80 RMS= 0.62916E-02 Markov E=    -120.904360413690     t=     4611.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78049 E=    -120.904248556398     steps=   66 RMS= 0.56431E-02 Markov E=    -120.904360413690     t=     4611.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78050 E=    -119.541652873203     steps=  113 RMS= 0.70326E-02 Markov E=    -120.904248556398     t=     4611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78051 E=    -120.904751081953     steps=   65 RMS= 0.48080E-02 Markov E=    -120.904248556398     t=     4611.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78052 E=    -120.760754391873     steps=  127 RMS= 0.66144E-02 Markov E=    -120.904751081953     t=     4611.9
guidesymopt> initial guidesym value for identity orientation=    -20.31089736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99933378    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.99933378     iterations=    25 aa    -0.738851         1.02894         2.45168    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32663163     iterations=    11 aa     -1.49601         1.31745        0.648858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.85550043     iterations=     7 aa    -0.908472         1.52270        -2.44934    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04160428     iterations=    12 aa     -1.20786       -0.835896         1.19163    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99933378     iterations=    11 aa      1.09447       -0.256759        -1.95058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32663163     iterations=     9 aa      2.53783        0.762495        -1.81861    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10461475     iterations=    20 aa    -0.687860        -1.11858        0.273224    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06215049     iterations=     8 aa     -1.37280        -1.59509        -1.32061    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07054896     iterations=     7 aa     0.428620E-02     1.43705         1.02190    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32663163     iterations=     8 aa      1.42328       -0.203745         1.83688    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26365072     iterations=    10 aa     -1.09802        -2.24353        0.149373    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62056826     iterations=     9 aa     -1.32544         2.22252         1.16368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07054896     iterations=    10 aa    -0.534542        -1.72267        0.452296    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95024580     iterations=    19 aa      1.14887        -1.21346        0.460938    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45505570     iterations=    13 aa    -0.941879       -0.592432         2.32404    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50585029     iterations=    11 aa     -1.65337         1.27086        0.128321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31340835     iterations=    20 aa     -2.61519       -0.708089        0.829315    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45505570     iterations=    15 aa    -0.647132        0.559262       -0.275079E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.69566298     iterations=    10 aa      1.14994        0.467900        -2.54682    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50585029     iterations=    14 aa     -1.18660         1.72372       -0.251892    
guidesymopt> BEST orientation guidesym value     -20.99933378     for aa    -0.7388514885         1.028935916         2.451680557     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7607544     RMS=    0.6614411050E-02
guidesymcheck> mean and sd:         0.4034045657        0.3246992527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.3834015569        1.3834015569       -3.4827615952
guidesymcheck> mean and sd:         0.3900034529        0.3037355992 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4170163724        1.4891208138       -3.3663986053
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78053 E=    -119.395815283549     steps=  100 RMS= 0.65559E-02 Markov E=    -120.760754391873     t=     4612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78054 E=    -120.447529024777     steps=   95 RMS= 0.76685E-02 Markov E=    -120.760754391873     t=     4612.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78055 E=    -120.263534792662     steps=   67 RMS= 0.56200E-02 Markov E=    -120.760754391873     t=     4612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78056 E=    -120.305952843871     steps=   89 RMS= 0.67240E-02 Markov E=    -120.760754391873     t=     4612.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78057 E=    -118.725383783037     steps=   78 RMS= 0.72834E-02 Markov E=    -120.760754391873     t=     4612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78058 E=    -118.709945948694     steps=  100 RMS= 0.77094E-02 Markov E=    -120.760754391873     t=     4612.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78059 E=    -120.696159667262     steps=  112 RMS= 0.77528E-02 Markov E=    -120.760754391873     t=     4612.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78060 E=    -120.373473759832     steps=   82 RMS= 0.73481E-02 Markov E=    -120.760754391873     t=     4612.3
guidesymopt> initial guidesym value for identity orientation=    -20.14156317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77014142    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16640612     iterations=     9 aa      3.08108        0.155886       -0.576026E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16640612     iterations=    10 aa      2.57993        -1.75059       -0.991204E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15185290     iterations=    10 aa     0.373498E-01    0.435603E-01     1.10031    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40677399     iterations=    13 aa    -0.377841        0.825356       -0.874870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97657124     iterations=     6 aa     0.591015         1.25545        0.273978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46509715     iterations=    27 aa     -1.10952        0.472264        -2.36665    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78013544     iterations=     6 aa     -1.89472         1.34817       -0.738708    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46509715     iterations=    13 aa      2.19485        0.707551       -0.625584    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.77014142     iterations=    17 aa     -2.38368        0.158725       -0.943850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46509715     iterations=     8 aa    -0.713273       -0.580024       -0.398799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46509715     iterations=     9 aa     0.466143         2.22965        0.503810    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16640612     iterations=    13 aa    -0.528032E-01   -0.418006E-01    0.628594E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15185290     iterations=     6 aa     -2.15865        -2.21534        0.394491E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46509715     iterations=    14 aa      2.18877        0.720813       -0.619192    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16640612     iterations=    12 aa     -3.19506       -0.276111E-02    0.640319E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33002729     iterations=     8 aa    -0.869692         1.90705       -0.473790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46509715     iterations=    25 aa     0.238097         2.28962        0.609680    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06264582     iterations=     7 aa      2.21275        -1.01584        0.449323    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27115144     iterations=    10 aa     0.820311        0.547492         2.28623    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15708743     iterations=     7 aa     0.255275         1.24178       -0.612708E-01
guidesymopt> BEST orientation guidesym value     -20.77014142     for aa     -2.383676679        0.1587250715       -0.9438499758     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3734738     RMS=    0.7348072976E-02
guidesymcheck> mean and sd:         0.4215235499        0.3282662624 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4390820304        0.3531854170 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78061 E=    -120.639922504952     steps=  112 RMS= 0.76409E-02 Markov E=    -120.373473759832     t=     4612.4
guidesymopt> initial guidesym value for identity orientation=    -19.87460674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57341202    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.67285168     iterations=    21 aa     -1.29692       -0.900973        -1.28029    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40786489     iterations=     9 aa    -0.383647        -1.24813        -1.97554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94213950     iterations=    15 aa      1.70723        0.841746E-01    -2.21933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68157365     iterations=    10 aa      1.71817        -1.07271        0.982106    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57341202     iterations=    11 aa    -0.465048E-01    -2.31803        0.819659    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92393495     iterations=    14 aa    -0.129596        0.874127         2.36976    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57341202     iterations=    10 aa     0.949955        -1.26272        -3.02352    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20293668     iterations=    21 aa     0.664148E-01    0.974437        -1.68402    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40786489     iterations=     9 aa      1.20783        0.664055         2.20586    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.67285168     iterations=    17 aa      1.54009         1.02989        -1.18228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40786489     iterations=    12 aa      1.44405         2.12877        -1.50925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.81432185     iterations=    14 aa    -0.135951         1.73680        -2.14619    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79357649     iterations=     9 aa     -1.51725         2.06738        0.853492    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57341202     iterations=     9 aa    -0.833099         1.05641         2.58263    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64707090     iterations=     7 aa     -2.31101       -0.335743         1.89276    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.57341202     iterations=     9 aa     -1.69432        -1.38865       -0.124733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99717719     iterations=    11 aa     0.927685        -1.03858       -0.940852    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40786489     iterations=     8 aa      1.22006        0.403785         1.90001    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57341202     iterations=    17 aa    -0.599340        -2.16403        0.559791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.73672435     iterations=     9 aa    -0.570022         1.84519        -2.42600    
guidesymopt> BEST orientation guidesym value     -20.57341202     for aa    -0.8330988975         1.056410018         2.582628023     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6399225     RMS=    0.7640880366E-02
guidesymcheck> mean and sd:         0.4392010567        0.3576096604 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8165363296        1.8165363296       -3.4363076563
guidesymcheck> mean and sd:         0.4437203162        0.3479522411 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.4951698238        2.4983603571       -3.1550603085
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78062 E=    -119.965487517087     steps=   65 RMS= 0.75259E-02 Markov E=    -120.639922504952     t=     4612.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78063 E=    -119.371756219314     steps=  191 RMS= 0.60862E-02 Markov E=    -120.639922504952     t=     4612.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78064 E=    -120.639522629206     steps=   90 RMS= 0.60568E-02 Markov E=    -120.639922504952     t=     4612.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78065 E=    -120.262085477094     steps=  123 RMS= 0.48701E-02 Markov E=    -120.639522629206     t=     4612.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78066 E=    -119.931582052084     steps=  218 RMS= 0.59920E-02 Markov E=    -120.639522629206     t=     4612.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78067 E=    -119.747066385217     steps=  134 RMS= 0.75324E-02 Markov E=    -120.639522629206     t=     4612.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78068 E=    -120.084220341510     steps=  146 RMS= 0.69178E-02 Markov E=    -120.639522629206     t=     4613.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78069 E=    -119.963967415115     steps=   88 RMS= 0.77888E-02 Markov E=    -120.639522629206     t=     4613.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78070 E=    -120.551770591846     steps=  169 RMS= 0.75101E-02 Markov E=    -120.639522629206     t=     4613.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78071 E=    -120.633603660951     steps=  154 RMS= 0.69902E-02 Markov E=    -120.639522629206     t=     4613.3
guidesymopt> initial guidesym value for identity orientation=    -19.47611729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64258506    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08758087     iterations=     8 aa     0.173644E-01     2.29791       -0.863310    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08758087     iterations=    14 aa     -2.16572        -1.51946         1.39980    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.57016159     iterations=     8 aa      1.45230        0.735403E-01     2.14904    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.71079554     iterations=    10 aa     0.374276        -1.80313       -0.654195    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.82338455     iterations=    12 aa    -0.852550         1.24050        -1.30508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.70045296     iterations=    15 aa    -0.422405         1.68077        0.567962    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64866282     iterations=    20 aa    -0.530384        0.591156         2.93692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67919935     iterations=    19 aa     0.658494        0.108522       -0.873721    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90680453     iterations=    11 aa      1.24990        -1.57892         1.08221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70045296     iterations=    10 aa    -0.737045         1.61240        0.833618    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.63950173     iterations=    10 aa     -2.02827         1.23804       -0.439792E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.64258506     iterations=     9 aa      1.06283       -0.263748E-01    -1.59343    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.61949688     iterations=     7 aa     0.360157         1.71713       -0.641911    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97740255     iterations=    11 aa      1.95376         1.37155       -0.501154    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70045296     iterations=    15 aa      1.42134       -0.970908         1.75324    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90680453     iterations=     9 aa     -1.35969        0.802280         1.95026    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06794148     iterations=    10 aa      2.38735        -1.02469        -1.30253    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08758087     iterations=    14 aa    -0.817428E-01    -1.09818        -1.53582    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.63769461     iterations=    12 aa      1.09572         1.19042         1.79773    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79008426     iterations=     8 aa      2.90741       -0.355918       -0.397571    
guidesymopt> BEST orientation guidesym value     -20.64258506     for aa      1.062827877       -0.2637475214E-01    -1.593428190     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6336037     RMS=    0.6990193929E-02
guidesymcheck> mean and sd:         0.4364330625        0.3838341390 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4410503162        0.3944129165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0921062025        3.0294895851       -3.0822314075
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78072 E=    -120.318121481921     steps=   64 RMS= 0.79906E-02 Markov E=    -120.633603660951     t=     4613.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78073 E=    -120.666811591741     steps=  127 RMS= 0.70189E-02 Markov E=    -120.633603660951     t=     4613.4
guidesymopt> initial guidesym value for identity orientation=    -19.68765791    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83371862    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20813846     iterations=    12 aa     0.678252         2.27047        -1.22110    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90349122     iterations=    11 aa      1.90989        -2.47028       -0.481638    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21499973     iterations=     9 aa      2.02840        0.973914       -0.236098    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92740519     iterations=    10 aa    -0.996914        -2.60338         1.17148    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71647621     iterations=     7 aa     -1.19151         1.34598         1.99842    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85653472     iterations=    12 aa    -0.434983        -1.98901        -2.28376    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.74888073     iterations=     9 aa    -0.713967E-01    0.599717E-01   -0.837824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20813846     iterations=    11 aa      1.81491         1.97759        -1.56416    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74682342     iterations=    13 aa     -1.19613       -0.680359        0.301216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99204319     iterations=    13 aa      1.46036         1.32423         1.27793    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20961443     iterations=    17 aa     -2.20742        -1.87440        -1.47615    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20813846     iterations=     9 aa    -0.335824        -1.21696        -1.89174    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.76799456     iterations=    11 aa     0.351379       -0.592903       -0.222005    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98637297     iterations=    21 aa      1.26043        -2.24947        -1.98080    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92740519     iterations=     7 aa     0.401592       -0.825905        -1.69706    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83371862     iterations=    12 aa     0.978035        0.221925        -1.16364    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99204319     iterations=    14 aa     0.167730E-01    -2.26573        -1.82077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22499495     iterations=    21 aa      2.42165       -0.471065        -1.11275    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83371862     iterations=    13 aa     -1.92871         2.17903        -1.46846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.76799456     iterations=     8 aa    -0.783186         2.34845       -0.286168    
guidesymopt> BEST orientation guidesym value     -20.83371862     for aa     0.9780346395        0.2219245549        -1.163643251     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6668116     RMS=    0.7018946036E-02
guidesymcheck> mean and sd:         0.4361346250        0.3804828919 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4478392206        0.3909939380 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        2.0244364526        3.4864397835       -3.2033837269
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78074 E=    -120.739908593669     steps=   93 RMS= 0.61477E-02 Markov E=    -120.666811591741     t=     4613.5
guidesymopt> initial guidesym value for identity orientation=    -19.78023021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07121684    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93089068     iterations=     8 aa      1.54369       -0.495404E-01   -0.498281    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28571657     iterations=    15 aa    -0.693904E-01    -1.24031         1.40470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86949913     iterations=     9 aa    -0.834265E-01    -1.52952       -0.438833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.76487964     iterations=     9 aa      2.42957        -1.03873       -0.636803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99299353     iterations=     7 aa      1.48025        0.270018        0.779717    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21656718     iterations=     6 aa     0.365462        -1.01595       -0.765054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93089068     iterations=     9 aa      1.41503       -0.922818        -1.34051    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03591722     iterations=    12 aa    -0.167808       -0.281002        0.949054    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06889889     iterations=     9 aa    -0.817330         2.45704       -0.942523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04485279     iterations=     7 aa    -0.267685        0.760102         2.53018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38576203     iterations=    19 aa    -0.574002        -2.41349        -1.10777    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28571657     iterations=    14 aa     0.151942         2.15432        0.960393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93089068     iterations=    12 aa      1.13999         1.08406        0.760793    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38576203     iterations=    20 aa     -1.04820       -0.557596         2.19814    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79745433     iterations=    14 aa      1.62729        -1.55563        0.617460    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38576203     iterations=    14 aa     -1.01038        0.223221E-01     1.28556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28571657     iterations=     8 aa    -0.209412        -1.19071         1.19958    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39897089     iterations=    16 aa      2.27080       -0.585929        -1.41821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21656718     iterations=    16 aa     -2.20747        0.172927        0.850001    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06889889     iterations=    11 aa     -2.35612       -0.239446E-02    0.195222    
guidesymopt> BEST orientation guidesym value     -21.07121684     for aa     0.7026287129        0.6166607785       -0.2489522156     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7399086     RMS=    0.6147739926E-02
guidesymcheck> mean and sd:         0.4056845536        0.3506012634 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5171210705        1.5171210705       -3.3948777524
guidesymcheck> mean and sd:         0.4041479388        0.3455193324 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.5398605868        2.8408175464       -3.1077223930
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78075 E=    -119.726238017455     steps=   58 RMS= 0.64686E-02 Markov E=    -120.739908593669     t=     4613.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78076 E=    -119.662313379621     steps=   99 RMS= 0.63488E-02 Markov E=    -120.739908593669     t=     4613.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78077 E=    -119.957774137220     steps=   76 RMS= 0.63916E-02 Markov E=    -120.739908593669     t=     4613.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78078 E=    -120.161938911127     steps=   95 RMS= 0.64641E-02 Markov E=    -120.739908593669     t=     4613.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78079 E=    -119.267745297543     steps=  140 RMS= 0.69089E-02 Markov E=    -120.739908593669     t=     4613.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78080 E=    -120.113732001009     steps=   95 RMS= 0.68552E-02 Markov E=    -120.739908593669     t=     4613.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78081 E=    -119.791985595237     steps=  118 RMS= 0.39049E-02 Markov E=    -120.739908593669     t=     4613.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78082 E=    -120.725650533098     steps=  101 RMS= 0.74630E-02 Markov E=    -120.739908593669     t=     4614.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78083 E=    -119.258297765989     steps=  147 RMS= 0.74457E-02 Markov E=    -120.739908593669     t=     4614.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78084 E=    -120.602415121859     steps=   86 RMS= 0.70231E-02 Markov E=    -120.739908593669     t=     4614.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78085 E=    -119.740041946104     steps=   85 RMS= 0.73043E-02 Markov E=    -120.739908593669     t=     4614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78086 E=    -120.740280287236     steps=   58 RMS= 0.55381E-02 Markov E=    -120.739908593669     t=     4614.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78087 E=    -120.744598679272     steps=   87 RMS= 0.62436E-02 Markov E=    -120.740280287236     t=     4614.2
guidesymopt> initial guidesym value for identity orientation=    -19.59939140    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01789334    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77592265     iterations=     7 aa     -1.81389         1.02396        -2.11763    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14132921     iterations=    15 aa    -0.133423        0.975694        -1.26448    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15435462     iterations=     9 aa     -1.90563        0.881807        0.432112    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83762679     iterations=    13 aa     0.963344         1.32087         1.03790    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32730607     iterations=    13 aa    -0.323837        -1.09760        0.590359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.56205489     iterations=     9 aa     0.961832         1.03095        0.464884    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15435462     iterations=    12 aa     0.399680        -1.02369       -0.739969    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01789334     iterations=    22 aa      1.68230        -2.08079         1.32733    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15435462     iterations=     9 aa     -2.11557        0.406094        0.719430    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86238367     iterations=     9 aa    -0.737621        -1.59135        0.128969    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15435462     iterations=    14 aa      1.23346        0.542535         2.11909    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93233189     iterations=    33 aa    -0.517587        0.772220         2.98781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19062919     iterations=    14 aa      1.04136        0.955779        -1.16169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87605177     iterations=    13 aa     0.613492        0.608276        -2.29854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89784401     iterations=    11 aa     0.351850         2.16244         2.49233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69717774     iterations=    10 aa      2.46505         1.65874       -0.679481    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.01789334     iterations=    14 aa     0.807334        -2.33031         1.07828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87605177     iterations=     7 aa      2.77500        0.348790        0.940698    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14132921     iterations=    10 aa     -1.04206       -0.510306         2.20442    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01789334     iterations=    13 aa    -0.222754         1.04768         1.70228    
guidesymopt> BEST orientation guidesym value     -21.01789334     for aa      1.682301024        -2.080794629         1.327331799     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7445987     RMS=    0.6243645171E-02
guidesymcheck> mean and sd:         0.3908775654        0.3156333593 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3907111693        0.3159714320 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78088 E=    -120.740184349697     steps=   68 RMS= 0.56980E-02 Markov E=    -120.744598679272     t=     4614.3
guidesymopt> initial guidesym value for identity orientation=    -19.69767455    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04246063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.58275796     iterations=    11 aa    -0.425126        -1.13645       -0.803286E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35170191     iterations=    15 aa     -1.92109         1.69969         1.60974    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.61843338     iterations=    14 aa    -0.502300       -0.423557         1.82784    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85636686     iterations=    10 aa     -2.30730        0.389413        0.378684E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19972986     iterations=    10 aa     0.834160         2.24583        -1.26957    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.04246063     iterations=     7 aa    -0.787373        -2.09893        0.403951    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80220078     iterations=     8 aa     -2.01380        0.140587         1.87328    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35170191     iterations=    21 aa     0.476169         1.99361        0.484183    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04246063     iterations=    15 aa      2.29641        -1.72904         1.43767    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10133972     iterations=    10 aa     0.391083        -3.20091       -0.402091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96150144     iterations=     5 aa     -1.47226        -1.26708         1.42035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.71745166     iterations=    13 aa      1.07805       -0.924115         1.02890    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.04246063     iterations=     8 aa     0.681833        0.634590       -0.176209    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81795861     iterations=     5 aa     0.756240         1.40556        0.247063    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96150144     iterations=    14 aa     -1.72446       -0.338877        0.703218    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.71745166     iterations=     6 aa     -2.07720        0.400435         1.52324    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28874785     iterations=    10 aa      1.17203         1.68680        0.237979    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96150144     iterations=    14 aa     0.940963        -1.18913        -1.00820    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35170191     iterations=    22 aa      1.91139        -2.15674        -1.77190    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91050481     iterations=    12 aa    -0.857035       -0.622195E-01     2.25782    
guidesymopt> BEST orientation guidesym value     -21.04246063     for aa      1.060306962       -0.7100271177E-01    -1.673942754     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7401843     RMS=    0.5698043977E-02
guidesymcheck> mean and sd:         0.3848495053        0.3108508240 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3866457819        0.3116125163 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78089 E=    -120.730586915392     steps=   72 RMS= 0.71043E-02 Markov E=    -120.740184349697     t=     4614.4
guidesymopt> initial guidesym value for identity orientation=    -19.78716132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06285974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04707292     iterations=    18 aa     0.395053        0.460946        0.529786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93744713     iterations=    10 aa     0.556325         2.03270         2.38091    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98602182     iterations=    11 aa      2.57050         1.23118       -0.627620E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30047047     iterations=    13 aa     0.296079        -1.09419         2.17079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86326957     iterations=     9 aa    -0.414973         1.61070        -1.83492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19142321     iterations=    10 aa     0.421185         2.27097        -1.08383    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93352797     iterations=    11 aa     0.620157       -0.457779       -0.820930    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.73742759     iterations=    10 aa     0.670733         2.21855       -0.574783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01372872     iterations=    10 aa     -1.43808        0.364395         1.10159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88925359     iterations=    19 aa    -0.729735        -1.65343         1.30895    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86651625     iterations=     8 aa     0.313327       -0.820565         1.20324    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91920230     iterations=    10 aa     0.969504E-01   -0.308116        -1.03238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86326957     iterations=     7 aa    -0.890723        -1.45431         1.93855    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14955885     iterations=     8 aa    -0.370753         1.30347        0.701623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30047047     iterations=     9 aa    -0.948484         2.45196         1.22133    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32957529     iterations=    10 aa      2.14676       -0.682912        0.462792    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72554263     iterations=     9 aa     -1.93301        0.711949        -1.59717    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14955885     iterations=    17 aa     -1.91413       -0.814161        -1.38749    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32957529     iterations=    13 aa    -0.992906        0.702532E-01     1.21775    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33294203     iterations=    11 aa    -0.721051       -0.844131        0.215157    
guidesymopt> BEST orientation guidesym value     -21.06285974     for aa    -0.7335114386         1.017379814         2.449702178     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7305869     RMS=    0.7104301811E-02
guidesymcheck> mean and sd:         0.4123307596        0.3660033060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7555421652        1.7555421652       -3.0718368480
guidesymcheck> mean and sd:         0.3943563365        0.3157473803 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78090 E=    -119.682099526221     steps=  144 RMS= 0.73861E-02 Markov E=    -120.730586915392     t=     4614.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78091 E=    -119.785834007201     steps=  203 RMS= 0.65197E-02 Markov E=    -120.730586915392     t=     4614.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78092 E=    -119.341539819891     steps=  171 RMS= 0.67030E-02 Markov E=    -120.730586915392     t=     4614.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78093 E=    -120.621265695700     steps=  121 RMS= 0.64469E-02 Markov E=    -120.730586915392     t=     4614.8
guidesymopt> initial guidesym value for identity orientation=    -19.19970534    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61158324    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.46412820     iterations=    12 aa      2.31218       -0.542228E-02     1.42510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.55689798     iterations=     8 aa      1.77857       -0.261963         1.93318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.28155696     iterations=    10 aa     0.177949       -0.158406       -0.537932    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61158324     iterations=    10 aa     -1.63671        -1.49875       -0.143722    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97293157     iterations=    22 aa      2.25068       -0.254519        0.718468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96435433     iterations=    11 aa     -2.22439        0.152008        0.811251    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61158324     iterations=    15 aa      1.71283        -2.05839         1.31594    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84380168     iterations=     7 aa      1.67710         1.36501       -0.214419    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86551378     iterations=    13 aa    -0.952670        0.620840        -2.12757    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97293157     iterations=    13 aa    -0.140664        -2.34330       -0.950752    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.68872299     iterations=     8 aa    -0.257044        -1.80495       -0.310163E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.47113182     iterations=     8 aa    -0.741702         1.02488        -1.15532    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.33177844     iterations=     9 aa     0.776822         2.58553        0.981556    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61158324     iterations=    15 aa     0.385120        0.854481        0.511301    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61158324     iterations=    10 aa      1.25513        -2.23164         1.19674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.40610957     iterations=     7 aa     -2.22038         2.08370       -0.405816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86645353     iterations=     7 aa    -0.674515        -1.31370       -0.534689    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97293157     iterations=    16 aa     -1.08751       -0.723722         2.41007    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.84380168     iterations=    14 aa     0.676062        -1.08345         2.26057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.69603649     iterations=     9 aa      2.01812        0.708508         1.64927    
guidesymopt> BEST orientation guidesym value     -20.61158324     for aa      1.029916154        0.5263958588E-01    -1.510846202     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6212657     RMS=    0.6446921763E-02
guidesymcheck> mean and sd:         0.3926114723        0.3734294644 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.1175064506        2.1175064506       -3.3828397418
guidesymcheck> mean and sd:         0.3768806160        0.3170873076 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78094 E=    -120.254935175297     steps=  115 RMS= 0.70562E-02 Markov E=    -120.621265695700     t=     4614.9
guidesymopt> initial guidesym value for identity orientation=    -19.54996857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.67062981    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.06563748     iterations=    13 aa    -0.637149         2.06033       -0.628731    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56808942     iterations=    13 aa     0.153252        0.994667         1.14803    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.56808942     iterations=     8 aa     -2.36919        0.686328        -1.11154    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.87220649     iterations=    12 aa     0.152692        0.932055       -0.822420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.67062981     iterations=    10 aa     -3.01968        0.873569       -0.271922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08584108     iterations=    11 aa    -0.941878        0.541339E-01    -1.30645    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56808942     iterations=    19 aa     0.953568        0.261225       -0.970937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.67062981     iterations=    11 aa     -1.82132        -2.36356       -0.113544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13340107     iterations=    22 aa      1.24425        0.955584        -3.12773    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52154097     iterations=    14 aa     -1.04094         1.20559         2.76938    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.71185730     iterations=    14 aa     0.860786E-01    -1.25205         1.18677    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.62749904     iterations=    12 aa     -2.90708        0.449135        0.124943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08584108     iterations=    14 aa    -0.880050         2.48813         1.17324    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13340107     iterations=    20 aa      2.06271       -0.895523        0.333898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13340107     iterations=    18 aa      1.29900        -1.82500       -0.257306    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13340107     iterations=    16 aa    -0.944390        0.161926         1.01299    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13340107     iterations=    10 aa    -0.959843        0.116190         1.10379    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98688275     iterations=    14 aa     -2.28100         1.65567         1.48703    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06563748     iterations=    17 aa    -0.534450         2.10303       -0.687157    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.56808942     iterations=     7 aa     -2.27034         1.26833        -1.28428    
guidesymopt> BEST orientation guidesym value     -20.56808942     for aa     -2.270336982         1.268331717        -1.284276921     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2549352     RMS=    0.7056215123E-02
guidesymcheck> mean and sd:         0.4044376268        0.2945942123 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4172553112        0.3422718007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.7219841680        2.0781866998       -3.4620590154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78095 E=    -119.161780784206     steps=  156 RMS= 0.79519E-02 Markov E=    -120.254935175297     t=     4615.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78096 E=    -119.939403068160     steps=  105 RMS= 0.67949E-02 Markov E=    -120.254935175297     t=     4615.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78097 E=    -120.257596179798     steps=   82 RMS= 0.63190E-02 Markov E=    -120.254935175297     t=     4615.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78098 E=    -120.397707386507     steps=   86 RMS= 0.63052E-02 Markov E=    -120.257596179798     t=     4615.1
guidesymopt> initial guidesym value for identity orientation=    -19.56948310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22378459    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96992177     iterations=    11 aa     -1.73606       -0.142081        0.395725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79642564     iterations=    10 aa    -0.493865        -1.38798       -0.816921    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.79835998     iterations=    12 aa    -0.608942         1.33891        -1.65428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69642317     iterations=    13 aa     0.182228       -0.156731       -0.880079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.58426307     iterations=     8 aa     -1.62818       -0.383978       -0.904081    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.64095533     iterations=    13 aa     -1.11281        0.988847         2.90079    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79835998     iterations=    10 aa     -1.27660        0.187112E-01    0.255765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88667430     iterations=    12 aa      2.33796       -0.865117       -0.943413    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90336909     iterations=    32 aa     -1.88666       -0.821046E-01    -2.11221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89724310     iterations=    16 aa     -1.11257       -0.681308        -2.94880    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69642317     iterations=     9 aa     -1.49903        -2.67475        0.347772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89724310     iterations=    12 aa    -0.132788       -0.899702        -1.38952    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22378459     iterations=    13 aa     0.387881         1.00532        -2.30528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.90336909     iterations=     9 aa    -0.203631         1.70919        0.417159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94830024     iterations=     9 aa     0.275194E-01    -1.93577        -1.18642    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80733454     iterations=     7 aa      1.45103         2.55277       -0.122510E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22378459     iterations=    12 aa      1.03891        -2.10338       -0.419993    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54291405     iterations=     9 aa     -1.56203         1.03751         2.31129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.22378459     iterations=    14 aa     0.301347        0.999686        -2.17022    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98299283     iterations=     9 aa     -1.04946        0.477307E-01    0.629835    
guidesymopt> BEST orientation guidesym value     -20.64095533     for aa     -1.112808800        0.9888474092         2.900786249     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3977074     RMS=    0.6305154283E-02
guidesymcheck> mean and sd:         0.4225467804        0.3476457179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3976006312        0.3133902181 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78099 E=    -120.575341509371     steps=  126 RMS= 0.59610E-02 Markov E=    -120.397707386507     t=     4615.3
guidesymopt> initial guidesym value for identity orientation=    -19.82177620    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82028369    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11388754     iterations=    12 aa      2.00508       -0.952899        -1.12224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86882151     iterations=     8 aa     -1.93079         1.91278       -0.938065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95791237     iterations=     7 aa     -1.01914         1.59777        -1.19150    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49011169     iterations=    10 aa    -0.990753       -0.390235         2.03005    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.76703651     iterations=     9 aa     -2.00393        -2.02350       -0.466513E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11388754     iterations=    10 aa    -0.450435        -1.13240         1.25569    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00374536     iterations=     8 aa      1.39862        0.303303        0.245712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.80283881     iterations=    11 aa     0.236160        0.543605       -0.249446    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17930798     iterations=    13 aa     -2.04159         1.14467        0.465399    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95211636     iterations=     8 aa      1.57967        -1.05967         1.72026    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99082066     iterations=    11 aa      2.57267        -1.40654       -0.118954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95791237     iterations=    11 aa      1.13254         1.14863         1.55751    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22675898     iterations=    20 aa    -0.648109       -0.832713        0.235003    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87042508     iterations=     8 aa      1.70370       -0.714890E-01   -0.204721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21960380     iterations=    11 aa     -1.26104       -0.177995        -1.23769    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.82028369     iterations=    18 aa     0.630976        0.685410       -0.917492E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.88025380     iterations=     9 aa      1.06948         1.10125        -1.21441    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05979456     iterations=    10 aa     0.428429       -0.262128        0.700900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87047666     iterations=     7 aa     0.450258         1.45543       -0.661102    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22675898     iterations=     7 aa     0.482270         2.10909        0.674263    
guidesymopt> BEST orientation guidesym value     -20.82028369     for aa      1.113863368       -0.6712855105        -2.558248338     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5753415     RMS=    0.5961043848E-02
guidesymcheck> mean and sd:         0.3928282555        0.2824199267 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.2874528173        1.2874528173       -3.7218778185
guidesymcheck> mean and sd:         0.3926483868        0.2767254800 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78100 E=    -119.452743337910     steps=  121 RMS= 0.57223E-02 Markov E=    -120.575341509371     t=     4615.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78101 E=    -120.095411947539     steps=  143 RMS= 0.74293E-02 Markov E=    -120.575341509371     t=     4615.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78102 E=    -120.149363882760     steps=  125 RMS= 0.65037E-02 Markov E=    -120.575341509371     t=     4615.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78103 E=    -120.341609560954     steps=   86 RMS= 0.66657E-02 Markov E=    -120.575341509371     t=     4615.5
guidesymopt> initial guidesym value for identity orientation=    -19.86155116    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65857184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.72055838     iterations=    11 aa     0.847241        0.351978         1.14725    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65857184     iterations=    21 aa    -0.373196        -2.24599        0.532538    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65857184     iterations=    21 aa     -1.88854        -1.21988       -0.371611    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16786987     iterations=     7 aa     -1.60049       -0.953210        0.943037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27563578     iterations=    13 aa      2.35907       -0.764132        -1.33338    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.85514238     iterations=    12 aa      2.58733       -0.823569        0.543511    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04589295     iterations=     8 aa      1.45763         1.07414        -1.62968    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92830870     iterations=    12 aa    -0.682389E-01    0.188630        0.189527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.75591259     iterations=     8 aa     0.808809         1.90895        -1.50015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04589295     iterations=    16 aa     0.510210        -1.52252        0.297313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56868295     iterations=    17 aa      2.37978        0.241123E-01    0.777525    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.16688494     iterations=     7 aa      1.07930        -1.10642        -1.33267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77406252     iterations=    13 aa     -1.41788       -0.900765        0.137163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82755679     iterations=    15 aa     0.659064       -0.549823        -2.03189    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68406256     iterations=    14 aa     0.701535        0.980901         1.01734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27563578     iterations=    20 aa      1.26675         1.68321        0.290687E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04589295     iterations=    10 aa     -2.08533       -0.514296        -2.07802    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56868295     iterations=    14 aa     0.947146        -2.08167       -0.423940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98595696     iterations=     9 aa    -0.240493        -1.87199        -1.15647    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.65857184     iterations=    24 aa      1.10437        -2.25422         1.11423    
guidesymopt> BEST orientation guidesym value     -20.65857184     for aa    -0.3731961041        -2.245985882        0.5325375104     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3416096     RMS=    0.6665673105E-02
guidesymcheck> mean and sd:         0.4617243378        0.3550866070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4497138244        0.3433105167 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.5389501961        2.5270430862       -3.6975780750
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78104 E=    -120.041709040059     steps=  167 RMS= 0.73542E-02 Markov E=    -120.341609560954     t=     4615.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78105 E=    -120.218503431095     steps=   93 RMS= 0.63933E-02 Markov E=    -120.341609560954     t=     4615.7
guidesymopt> initial guidesym value for identity orientation=    -19.86403572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93280184    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88158652     iterations=    11 aa     0.554608        0.491052        0.673288    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31210272     iterations=    16 aa    -0.411741        -1.09760        -2.16300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20711674     iterations=    14 aa     0.681978        -1.51515        0.504953    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06328841     iterations=    14 aa      1.95102       -0.952035        -1.32859    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06328841     iterations=    16 aa    -0.341306        -1.29337         1.25340    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.31210272     iterations=     8 aa     0.985017        0.934326         2.69444    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13036898     iterations=    14 aa      1.32691       -0.385931       -0.195980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06328841     iterations=     6 aa     -1.22292       -0.293792       -0.605388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20711674     iterations=     8 aa    -0.878559         1.28807        0.808497    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66916430     iterations=    12 aa    -0.714186E-01     1.00606        -1.40936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31210272     iterations=    17 aa     0.779962       -0.515954        0.292237    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.13036898     iterations=    12 aa      1.32314       -0.400491       -0.214149    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.86882777     iterations=    10 aa    -0.230955       -0.584445        -1.88165    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20836622     iterations=    11 aa     0.567598       -0.624443        0.212481    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.66916430     iterations=     8 aa      1.18077        -1.90349       -0.305435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06328841     iterations=    10 aa      1.68769        -1.69164        -1.66340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00525056     iterations=    13 aa     -1.63725       -0.977603         2.20810    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.66916430     iterations=    14 aa      2.08795         1.72214         1.32530    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02240109     iterations=     9 aa     -2.24232       -0.182302        0.568747    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75614096     iterations=     6 aa    -0.110848         2.13920        0.326108    
guidesymopt> BEST orientation guidesym value     -20.66916430     for aa      2.087949374         1.722141551         1.325299192     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2185034     RMS=    0.6393342616E-02
guidesymcheck> mean and sd:         0.4387995722        0.3214422211 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4418252373        0.3365270864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6648280660        2.7371322202       -3.6762837260
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78106 E=    -119.526902785490     steps=   86 RMS= 0.76893E-02 Markov E=    -120.218503431095     t=     4615.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78107 E=    -120.144472087259     steps=  136 RMS= 0.69018E-02 Markov E=    -120.218503431095     t=     4615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78108 E=    -119.523149405726     steps=   76 RMS= 0.40414E-02 Markov E=    -120.218503431095     t=     4615.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78109 E=    -118.840637927486     steps=  103 RMS= 0.67935E-02 Markov E=    -120.218503431095     t=     4616.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78110 E=    -120.471881497060     steps=  100 RMS= 0.62901E-02 Markov E=    -120.218503431095     t=     4616.0
guidesymopt> initial guidesym value for identity orientation=    -19.95158374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68771766    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.90285331     iterations=    10 aa    -0.448478        -2.60427         1.99229    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71305565     iterations=    12 aa    -0.664326        0.606121        0.559017E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43641652     iterations=     6 aa     -1.49590        -1.11792        -1.17911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.68771766     iterations=    14 aa      2.33116       -0.346406        -1.17045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57064276     iterations=    18 aa      1.06180       -0.475629        0.791349    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.71305565     iterations=     7 aa     0.714551         1.02781        -2.56019    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98100684     iterations=    14 aa     -1.15878       -0.394581       -0.410271    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18376986     iterations=     7 aa     0.377654        0.657786         1.14801    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28530674     iterations=     7 aa     -1.78472        0.526676         1.85902    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43641652     iterations=    17 aa    -0.241981        -1.69491       -0.406976E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83979858     iterations=    10 aa      2.67015        -1.83042        0.543870    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.71662828     iterations=    11 aa     0.779690        0.547167       -0.232238    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43641652     iterations=    17 aa     -1.84255       -0.751019        -1.51438    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71662828     iterations=    17 aa      1.02172        0.549355E-01    -1.25687    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71662828     iterations=    11 aa     -1.21670        -1.83934        0.279256    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57064276     iterations=     7 aa     0.425917        -1.06499       -0.576833    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71305565     iterations=     8 aa      2.13111       -0.808567        0.435369    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.84810328     iterations=     9 aa     0.485038        0.144502E-02     2.28271    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71662828     iterations=    19 aa     -2.32979        0.764511        -1.09702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95426853     iterations=     8 aa    -0.643552        0.362997        -1.78012    
guidesymopt> BEST orientation guidesym value     -20.71662828     for aa     -2.329793290        0.7645114536        -1.097020624     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4718815     RMS=    0.6290081900E-02
guidesymcheck> mean and sd:         0.4044768819        0.2615914830 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4349593264        0.3422552785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.9562481186        2.6385379121       -2.7794594483
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78111 E=    -119.294242187668     steps=   98 RMS= 0.71842E-02 Markov E=    -120.471881497060     t=     4616.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78112 E=    -119.746560818580     steps=  110 RMS= 0.71539E-02 Markov E=    -120.471881497060     t=     4616.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78113 E=    -120.470946198094     steps=   77 RMS= 0.70950E-02 Markov E=    -120.471881497060     t=     4616.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78114 E=    -119.940432274405     steps=   73 RMS= 0.60233E-02 Markov E=    -120.470946198094     t=     4616.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78115 E=    -120.034430151320     steps=  122 RMS= 0.67229E-02 Markov E=    -120.470946198094     t=     4616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78116 E=    -119.625167629385     steps=  120 RMS= 0.64712E-02 Markov E=    -120.470946198094     t=     4616.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78117 E=    -119.696109102123     steps=   71 RMS= 0.61593E-02 Markov E=    -120.470946198094     t=     4616.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78118 E=    -120.345468430070     steps=   91 RMS= 0.71464E-02 Markov E=    -120.470946198094     t=     4616.5
guidesymopt> initial guidesym value for identity orientation=    -20.02280971    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72736439    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94419186     iterations=    14 aa     0.906642         1.72278         2.12247    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72736439     iterations=    10 aa     0.608414         1.06687        -2.49152    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.72736439     iterations=    10 aa    -0.727242        0.531659        0.166334    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72736439     iterations=     8 aa    -0.797119        0.432389        0.416290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60698513     iterations=    12 aa     0.743265        -1.03452         2.65749    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59822194     iterations=    11 aa      1.55010         1.99299        -1.55543    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32561262     iterations=    17 aa     -2.68452       -0.177546       -0.552461    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19884704     iterations=     9 aa     0.289523        -1.77294       -0.146657    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72736439     iterations=    19 aa      2.35627        0.842450         1.05642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07871995     iterations=    18 aa     -1.68840        0.523630        -2.23733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94160287     iterations=     8 aa     0.836917         1.72089         1.02218    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35253754     iterations=     7 aa     0.691676       -0.257141        -1.59086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02748658     iterations=     9 aa    -0.617109E-01   -0.630078        -1.33270    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.97824104     iterations=    14 aa     -2.05191       -0.921509       -0.386131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88460509     iterations=     8 aa      1.07238       -0.471535        -1.25390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82298227     iterations=     8 aa    -0.434357        -1.15805         1.78903    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58170936     iterations=     9 aa     0.439897        -1.67792        0.589346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72736439     iterations=    19 aa     0.246881        -2.35461       -0.775739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02748658     iterations=    11 aa     -2.72874       -0.866848        0.828902    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.72736439     iterations=    11 aa    -0.476741        -2.44572        -1.03935    
guidesymopt> BEST orientation guidesym value     -20.97824104     for aa     -2.051913389       -0.9215085832       -0.3861306745     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3454684     RMS=    0.7146351787E-02
guidesymcheck> mean and sd:         0.3670010825        0.2603708730 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4409798225        1.4409798225       -3.1542779394
guidesymcheck> mean and sd:         0.3862242640        0.2940503744 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5358504606        1.7081892547       -3.2807229497
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78119 E=    -120.328461439182     steps=   83 RMS= 0.56532E-02 Markov E=    -120.345468430070     t=     4616.6
guidesymopt> initial guidesym value for identity orientation=    -20.13804385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80354855    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.80354855     iterations=    17 aa     -1.02885       -0.395601         1.99818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67471612     iterations=    11 aa     0.138072E-01     2.44473        0.837558    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32863053     iterations=     8 aa    -0.196126       -0.105567       -0.322382    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67471612     iterations=    18 aa    -0.338388       -0.819814        0.864657    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17635995     iterations=    17 aa    -0.466815         1.56256        0.233493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63343797     iterations=    16 aa     0.483895        -1.03000       -0.548759    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04992142     iterations=    14 aa     0.953340        0.173888        -1.16397    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80033868     iterations=    23 aa     -1.06861       -0.219225        -1.10673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19440719     iterations=     7 aa     -2.68552        0.128801        0.656589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80354855     iterations=    20 aa    -0.891714        0.279757        0.775313    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.80354855     iterations=     8 aa    -0.592349        0.693576       -0.264998    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80033868     iterations=    12 aa     -1.20063        0.505042        -2.15654    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63343797     iterations=     8 aa    -0.247504        -1.26283        -1.65500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80033868     iterations=     9 aa    -0.993559       -0.375926       -0.819852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.80033868     iterations=    15 aa    -0.974054       -0.410434       -0.752852    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80354855     iterations=    15 aa    -0.722485        0.553040        0.126773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19440719     iterations=    10 aa      1.49636         2.37048       -0.812378    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00099930     iterations=    13 aa      1.68531       -0.545315E-01    0.935331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17635995     iterations=     8 aa      1.34913       -0.969811         1.27034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63076489     iterations=    14 aa    -0.513236         1.39219        0.793441    
guidesymopt> BEST orientation guidesym value     -21.04992142     for aa     0.9533404790        0.1738882496        -1.163970533     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3284614     RMS=    0.5653200926E-02
guidesymcheck> mean and sd:         0.4001039919        0.2865366601 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3834710597        0.2665515234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.1892850989        1.9301599180       -3.4468802009
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78120 E=    -119.879533734506     steps=   74 RMS= 0.58476E-02 Markov E=    -120.328461439182     t=     4616.7
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78121 E=    -120.328869648646     steps=   50 RMS= 0.45450E-02 Markov E=    -120.328461439182     t=     4616.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78122 E=    -119.659958091989     steps=   69 RMS= 0.78524E-02 Markov E=    -120.328869648646     t=     4616.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78123 E=    -119.706937406691     steps=  101 RMS= 0.70729E-02 Markov E=    -120.328869648646     t=     4616.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78124 E=    -119.899688027505     steps=  120 RMS= 0.71533E-02 Markov E=    -120.328869648646     t=     4616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78125 E=    -119.531769200197     steps=   92 RMS= 0.36924E-02 Markov E=    -120.328869648646     t=     4616.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78126 E=    -120.079189861504     steps=  162 RMS= 0.72915E-02 Markov E=    -120.328869648646     t=     4617.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78127 E=    -119.072158187022     steps=   85 RMS= 0.77196E-02 Markov E=    -120.328869648646     t=     4617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78128 E=    -118.004317185396     steps=  101 RMS= 0.78308E-02 Markov E=    -120.328869648646     t=     4617.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78129 E=    -119.987098220288     steps=  108 RMS= 0.77070E-02 Markov E=    -120.328869648646     t=     4617.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78130 E=    -119.505290218427     steps=   70 RMS= 0.79282E-02 Markov E=    -120.328869648646     t=     4617.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78131 E=    -119.599511058107     steps=  117 RMS= 0.63448E-02 Markov E=    -120.328869648646     t=     4617.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78132 E=    -119.927987006293     steps=   80 RMS= 0.79811E-02 Markov E=    -120.328869648646     t=     4617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78133 E=    -119.925634542521     steps=   82 RMS= 0.71928E-02 Markov E=    -120.328869648646     t=     4617.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78134 E=    -120.125722714662     steps=  105 RMS= 0.63718E-02 Markov E=    -120.328869648646     t=     4617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78135 E=    -119.789876049862     steps=  110 RMS= 0.74320E-02 Markov E=    -120.328869648646     t=     4617.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78136 E=    -120.066047509349     steps=   84 RMS= 0.78129E-02 Markov E=    -120.328869648646     t=     4617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78137 E=    -118.914621312849     steps=   89 RMS= 0.64815E-02 Markov E=    -120.328869648646     t=     4617.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78138 E=    -119.653505839913     steps=   82 RMS= 0.78232E-02 Markov E=    -120.328869648646     t=     4617.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78139 E=    -120.218349839049     steps=   70 RMS= 0.79016E-02 Markov E=    -120.328869648646     t=     4617.7
guidesymopt> initial guidesym value for identity orientation=    -19.91857147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59075326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47006745     iterations=    14 aa    -0.476055        0.547874       -0.114307    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17172369     iterations=     8 aa      1.94557       -0.174832         1.92240    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17172369     iterations=     9 aa      1.58119         1.08892        -1.71795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35443090     iterations=    10 aa    -0.665213        -1.25409        -2.23210    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47006745     iterations=    12 aa    -0.628398        0.377387        0.486861    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44254318     iterations=    17 aa     0.680948        -1.00401         2.59085    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08733717     iterations=    11 aa      1.01289        0.659897         1.91423    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07262202     iterations=     9 aa     0.209225        -2.39623        0.916596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59075326     iterations=    12 aa      1.23461         1.70866        0.133355    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07262202     iterations=     7 aa     -2.21198         1.49191        -1.28690    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07262202     iterations=    11 aa     -1.42238        -1.71581        0.115408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86176991     iterations=     9 aa    -0.212283        0.221743         1.05352    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41533429     iterations=     7 aa    -0.361993        0.869637       -0.887506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94170940     iterations=    12 aa     0.523822E-01    0.137225E-02    0.432895    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14651156     iterations=     7 aa    -0.268741        -2.07557         1.64757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14044925     iterations=     6 aa      2.10289       -0.851486        0.631379    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.07262202     iterations=    20 aa     0.992176        0.549333E-01    -1.32722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47006745     iterations=    11 aa      1.67568        -1.74076       -0.808830E-02
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41533429     iterations=     9 aa      2.31995        0.946715         1.08241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44628382     iterations=    16 aa     -2.31633       -0.105946         2.49894    
guidesymopt> BEST orientation guidesym value     -21.07262202     for aa     -2.211984723         1.491912022        -1.286900478     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2183498     RMS=    0.7901556853E-02
guidesymcheck> mean and sd:         0.3582693208        0.2700001384 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.3053482881        1.3053482881       -3.1590439086
guidesymcheck> mean and sd:         0.3685230336        0.2980032400 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6704034903        1.8703958349       -3.1353751040
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78140 E=    -120.217919137730     steps=  148 RMS= 0.76071E-02 Markov E=    -120.218349839049     t=     4617.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78141 E=    -119.809852002166     steps=  102 RMS= 0.72955E-02 Markov E=    -120.217919137730     t=     4617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78142 E=    -119.476420591456     steps=   94 RMS= 0.73980E-02 Markov E=    -120.217919137730     t=     4617.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78143 E=    -120.168892304946     steps=   79 RMS= 0.66415E-02 Markov E=    -120.217919137730     t=     4618.0
guidesymopt> initial guidesym value for identity orientation=    -19.83962040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42317339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.80965405     iterations=     8 aa     0.778486         1.57557         1.77511    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36580718     iterations=    13 aa     -2.15046       -0.127819        -1.93262    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97223756     iterations=     7 aa      1.40536         1.27060        -1.52635    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78032916     iterations=    12 aa     -1.71340       -0.375185       -0.400488E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.80653009     iterations=    13 aa     -1.92063       -0.695825        0.985016    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.42317339     iterations=    14 aa     0.309053        -1.18928         1.77685    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90159309     iterations=    15 aa    -0.709171         1.03456         2.51660    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36580718     iterations=     8 aa     0.203819        -1.66323        0.373442    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.56557664     iterations=    10 aa     -1.10745       -0.493239        -1.85273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97223756     iterations=     9 aa      1.40707         1.26953        -1.52772    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36580718     iterations=     8 aa      1.21058         1.04170        -1.17421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11951091     iterations=    11 aa      1.01947        0.144206        -1.97796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08131982     iterations=     8 aa     0.473587        -2.07345       -0.859922    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18249039     iterations=    10 aa    -0.404788       -0.935978        -1.90818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27473529     iterations=    14 aa      1.66030        -1.50101       -0.211873E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42317339     iterations=    31 aa      1.74747         1.17120       -0.289763    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.69172715     iterations=     8 aa     -1.42072         1.82804         2.05550    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95638380     iterations=    12 aa     -1.45223        -2.97514       -0.556534E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27473529     iterations=     9 aa     0.524788         1.07784        -2.38621    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42317339     iterations=    10 aa     -2.45688         1.52278         1.64758    
guidesymopt> BEST orientation guidesym value     -20.90159309     for aa    -0.7091706876         1.034561257         2.516598432     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1688923     RMS=    0.6641510033E-02
guidesymcheck> mean and sd:         0.3735836782        0.2912309516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5607846608        1.5607846608       -3.1054174082
guidesymcheck> mean and sd:         0.3534428643        0.2543408369 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.2414915334        1.4455489090       -2.9640478036
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78144 E=    -119.526713501771     steps=  137 RMS= 0.73797E-02 Markov E=    -120.168892304946     t=     4618.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78145 E=    -119.951192955580     steps=  125 RMS= 0.76144E-02 Markov E=    -120.168892304946     t=     4618.2
guidesymopt> initial guidesym value for identity orientation=    -19.89079485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38562114    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95799543     iterations=    11 aa     0.411476        0.668661E-02    -1.28155    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.70044433     iterations=     9 aa     -1.78963         1.49158         1.11515    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.57035601     iterations=    11 aa      2.25320         1.40159         1.20613    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91655260     iterations=    11 aa    -0.236337E-01   -0.911119E-01    -2.74029    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38562114     iterations=    15 aa     -2.26434        0.187781        0.829238    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.61509002     iterations=    12 aa    -0.614722         1.14839        -1.20102    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.57325244     iterations=    15 aa     -2.13523        0.669011E-01     2.45491    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83676851     iterations=    10 aa     0.746590        -1.22749        -2.26702    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94587067     iterations=    12 aa      1.53332        0.791870        0.297205    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81123192     iterations=     9 aa      1.38088         1.66887         2.23108    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.81123192     iterations=     6 aa      1.67971        0.433004         1.42318    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95799543     iterations=    12 aa    -0.125687        0.468847         2.29944    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.12430258     iterations=    22 aa    -0.118099         1.06468         1.70484    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38562114     iterations=    11 aa     -1.43786         1.59350       -0.202391E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51837325     iterations=    10 aa     -1.03897       -0.326498       -0.956195    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27740689     iterations=    10 aa    -0.348383        -1.04283        0.350389    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12430258     iterations=    11 aa     0.127899        -2.38055        0.918976    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27740689     iterations=    11 aa      1.83188         1.05513       -0.650935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57325244     iterations=    11 aa      1.39513        0.823641        -1.49831    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.12430258     iterations=     8 aa    -0.350974         1.09230         2.06099    
guidesymopt> BEST orientation guidesym value     -21.12430258     for aa    -0.1180985603         1.064679455         1.704836244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9511930     RMS=    0.7614401192E-02
guidesymcheck> mean and sd:         0.3578413916        0.2616463167 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3386848220        0.2474795970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78146 E=    -119.318622817741     steps=   86 RMS= 0.64351E-02 Markov E=    -119.951192955580     t=     4618.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78147 E=    -119.791317992024     steps=   94 RMS= 0.50864E-02 Markov E=    -119.951192955580     t=     4618.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78148 E=    -119.943368021874     steps=   93 RMS= 0.55555E-02 Markov E=    -119.951192955580     t=     4618.3
guidesymopt> initial guidesym value for identity orientation=    -19.91715073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93327890    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.86775911     iterations=     5 aa     0.325742       -0.625383        0.207611    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.16612668     iterations=    12 aa      1.22542        0.350402         1.92133    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93327890     iterations=    10 aa     0.210774E-01   -0.315069E-01    -1.23508    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78253068     iterations=    12 aa     0.566343         1.90507         2.20938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13733402     iterations=    11 aa     0.841635        0.426960       -0.514202    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14312499     iterations=    21 aa     -1.75791        -2.22082       -0.682442    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.71662904     iterations=    12 aa     0.432316       -0.739458E-02    0.782742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16612668     iterations=    29 aa    -0.629391         2.03816       -0.564076    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34192955     iterations=    12 aa     -1.63260        -2.17244        -1.24979    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16776289     iterations=    14 aa     0.961089         1.13127        -1.04681    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62478261     iterations=    16 aa     0.817832E-01    -1.51879         1.06522    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37613871     iterations=     6 aa     -1.37419         2.10460         1.42555    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58580546     iterations=    12 aa     0.139018        -1.29836       -0.374350    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.55975904     iterations=    11 aa      1.75126       -0.166593         1.42455    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75655015     iterations=    10 aa     -1.82087       -0.958737        0.252121    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.66047705     iterations=    11 aa    -0.719551         1.13538        0.119598    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16612668     iterations=    29 aa     -1.96726        0.797030        0.504005    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.47322931     iterations=     9 aa    -0.407666         1.41939        -1.24886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34982704     iterations=    16 aa    -0.962015        0.707791        -2.57306    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16776289     iterations=    10 aa     -1.99522       -0.639712        -1.64035    
guidesymopt> BEST orientation guidesym value     -21.13733402     for aa     0.8416354827        0.4269602609       -0.5142018354     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9433680     RMS=    0.5555502465E-02
guidesymcheck> mean and sd:         0.3492035654        0.2791446393 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3575394900        0.3058723080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4705843945        2.2356552260       -2.5276182716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78149 E=    -119.978100692189     steps=   58 RMS= 0.71569E-02 Markov E=    -119.943368021874     t=     4618.4
guidesymopt> initial guidesym value for identity orientation=    -19.96119742    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96457702    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38703046     iterations=    25 aa      2.36198        0.337806       -0.704361    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.38703046     iterations=    27 aa      1.29459         1.87933        0.136028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.96112406     iterations=    13 aa    -0.670856        0.843542        0.785361    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.19142657     iterations=    13 aa     -2.13701       -0.694999       -0.478115    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10358562     iterations=    12 aa      2.46313        0.776475       -0.816188    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24071904     iterations=    22 aa     0.202473E-02    -1.74945        0.881683E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24071904     iterations=    22 aa     0.241362         1.37456       -0.190953    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.19142657     iterations=    15 aa     -2.35286        0.166387       -0.871818    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30632820     iterations=    13 aa    -0.295307         2.15066       -0.711575    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78919770     iterations=     7 aa     0.146141         1.73904         1.97616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69254736     iterations=    14 aa    -0.422857       -0.591035         1.24318    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.19142657     iterations=    12 aa     -2.30403       -0.161002       -0.733616    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24071904     iterations=    17 aa      1.10641        -1.49677        0.997647    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38703046     iterations=    19 aa      1.32241         1.85887        0.120202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.83844145     iterations=    12 aa      1.64546        -1.31400        -1.16240    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96457702     iterations=     8 aa    -0.186587E-01    0.125013E-01     2.32754    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24071904     iterations=    15 aa      1.42424        0.771037        -1.64557    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83844145     iterations=     8 aa      1.57964         1.14215        0.539622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30632820     iterations=    11 aa     0.951128E-01     2.22777       -0.910217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90949550     iterations=    17 aa     -1.49427        0.781710       -0.501079    
guidesymopt> BEST orientation guidesym value     -21.19142657     for aa     -2.304027400       -0.1610020316       -0.7336156759     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9781007     RMS=    0.7156925632E-02
guidesymcheck> mean and sd:         0.3436260172        0.2761645745 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3393467165        0.2629306389 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78150 E=    -119.192837465971     steps=  103 RMS= 0.52963E-02 Markov E=    -119.978100692189     t=     4618.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78151 E=    -119.091433736944     steps=   88 RMS= 0.66106E-02 Markov E=    -119.978100692189     t=     4618.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78152 E=    -119.979656560262     steps=   68 RMS= 0.79841E-02 Markov E=    -119.978100692189     t=     4618.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78153 E=    -119.502500047238     steps=  147 RMS= 0.77467E-02 Markov E=    -119.979656560262     t=     4618.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78154 E=    -119.181852920251     steps=  124 RMS= 0.62470E-02 Markov E=    -119.979656560262     t=     4618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78155 E=    -119.291196779496     steps=   72 RMS= 0.62512E-02 Markov E=    -119.979656560262     t=     4618.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78156 E=    -119.498066702304     steps=  124 RMS= 0.61569E-02 Markov E=    -119.979656560262     t=     4618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78157 E=    -119.681128672589     steps=   89 RMS= 0.66073E-02 Markov E=    -119.979656560262     t=     4618.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78158 E=    -119.121060788146     steps=  107 RMS= 0.79994E-02 Markov E=    -119.979656560262     t=     4619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78159 E=    -119.488342225609     steps=   78 RMS= 0.69469E-02 Markov E=    -119.979656560262     t=     4619.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78160 E=    -119.497152461758     steps=   81 RMS= 0.58546E-02 Markov E=    -119.979656560262     t=     4619.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78161 E=    -119.659593309497     steps=  103 RMS= 0.73454E-02 Markov E=    -119.979656560262     t=     4619.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78162 E=    -119.981722826419     steps=   77 RMS= 0.67535E-02 Markov E=    -119.979656560262     t=     4619.2
guidesymopt> initial guidesym value for identity orientation=    -19.93090531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06993316    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62791855     iterations=    11 aa      1.71420         1.18776       -0.274161    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13055089     iterations=     6 aa     -1.60239        0.697765         1.94073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02961049     iterations=    12 aa      1.61387       -0.910724         1.97268    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94878450     iterations=    10 aa    -0.371380E-01   -0.337540E-01   -0.250300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62791855     iterations=    13 aa    -0.955469       -0.516630       -0.603396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99718745     iterations=    12 aa     -2.71282        0.670618       -0.330837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13055089     iterations=    10 aa     -2.07465       -0.522615        -1.72500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02961049     iterations=     9 aa    -0.719013        -1.29548       -0.467101    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06993316     iterations=    13 aa     -1.65925        -1.45975       -0.403947E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06993316     iterations=    12 aa      1.20498        -2.31089         1.26059    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06993316     iterations=     9 aa    -0.260926E-02     1.03624         1.50014    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02961049     iterations=     9 aa     -1.33273         1.37010         1.43736    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99718745     iterations=    14 aa     -1.91940         2.24932       -0.571267    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05679646     iterations=    12 aa    -0.499961         2.58916         1.67460    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13748342     iterations=    13 aa    -0.792528       -0.274858        -1.71052    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13055089     iterations=    11 aa     -1.00603        -1.49512       -0.772869    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62791855     iterations=    10 aa      1.00896        -1.13059         2.55051    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46360162     iterations=    15 aa      2.28041       -0.414558        0.587872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27416389     iterations=    23 aa     -2.18007        0.350838        0.753600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98010310     iterations=     6 aa      1.40125       -0.620208       -0.486416    
guidesymopt> BEST orientation guidesym value     -21.06993316     for aa     0.9945468188        0.9517254349E-01    -1.221946912     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9817228     RMS=    0.6753454660E-02
guidesymcheck> mean and sd:         0.3603711060        0.2774210680 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3505549826        0.2664485523 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78163 E=    -119.638557410552     steps=  101 RMS= 0.68432E-02 Markov E=    -119.981722826419     t=     4619.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78164 E=    -119.459542988823     steps=  131 RMS= 0.74843E-02 Markov E=    -119.981722826419     t=     4619.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78165 E=    -119.981750682385     steps=   55 RMS= 0.60546E-02 Markov E=    -119.981722826419     t=     4619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78166 E=    -119.638492255517     steps=   71 RMS= 0.47860E-02 Markov E=    -119.981750682385     t=     4619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78167 E=    -119.302420260398     steps=   78 RMS= 0.62645E-02 Markov E=    -119.981750682385     t=     4619.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78168 E=    -119.538393043854     steps=  167 RMS= 0.68755E-02 Markov E=    -119.981750682385     t=     4619.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78169 E=    -120.451481954925     steps=  143 RMS= 0.67256E-02 Markov E=    -119.981750682385     t=     4619.6
guidesymopt> initial guidesym value for identity orientation=    -19.58611058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.93876276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.60614025     iterations=    11 aa    -0.671385        -1.45412         2.17470    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85196558     iterations=    12 aa     -1.21161        -1.77980        0.907276    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.92745011     iterations=    18 aa     -2.26569        0.824160        -1.04338    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94158222     iterations=    13 aa     -2.22174       -0.212027        -1.77251    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.60614025     iterations=    10 aa      1.91506        0.130019        0.309150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94158222     iterations=    13 aa      2.09736       -0.785577         1.78287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83124536     iterations=    12 aa      1.34298        0.715018         1.17941    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34751283     iterations=    10 aa     0.901741E-01    -1.18621         1.65988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20013635     iterations=    10 aa     0.903358       -0.553571        0.433970    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20013635     iterations=    11 aa     -1.86368        0.993646        0.361025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60614025     iterations=    10 aa      1.53344         1.45169         1.19131    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34751283     iterations=    14 aa      1.46155        -2.51356        -1.63245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.58789383     iterations=    15 aa      2.17322        -1.17681        0.687681    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94158222     iterations=    11 aa     -1.04737         1.12360         1.45913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75616188     iterations=     7 aa    -0.275362         1.09681       -0.739496    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20013635     iterations=     8 aa    -0.119907        -1.18070        -1.58236    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.92745011     iterations=    19 aa    -0.706213        -2.15851        0.682892    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92745011     iterations=    12 aa     0.986539        -2.40952         1.31019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19047125     iterations=    15 aa    -0.884583        -2.44086       -0.989888    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75616188     iterations=     8 aa      1.36099        0.979364        -2.72808    
guidesymopt> BEST orientation guidesym value     -20.92745011     for aa     0.9865385967        -2.409518034         1.310194420     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4514820     RMS=    0.6725640032E-02
guidesymcheck> mean and sd:         0.3623515101        0.3321484721 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.6653500865        1.6653500865       -3.2228909118
guidesymcheck> mean and sd:         0.3386393070        0.2842769828 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78170 E=    -120.399837812475     steps=   87 RMS= 0.59944E-02 Markov E=    -120.451481954925     t=     4619.7
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.67309572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36357352    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03242350     iterations=     8 aa     -1.51934         1.04296         1.57197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94671605     iterations=    10 aa    -0.218290       -0.724768E-01   -0.650578    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03242350     iterations=    19 aa     0.617519        -1.48132        0.739279    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03242350     iterations=    13 aa      1.78204        0.654202        -1.70245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88641544     iterations=    10 aa     0.585447       -0.270105         1.26150    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84330628     iterations=     9 aa     -1.55286        0.906081        -1.08968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.84330628     iterations=     8 aa      1.36236        0.567472        0.303518    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32130664     iterations=     9 aa     0.184199         2.27325       -0.992738    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.36357352     iterations=    15 aa    -0.409318       -0.982531        0.831535    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.36357352     iterations=    17 aa     0.518149        -1.22156         2.22727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87204646     iterations=     9 aa     -1.79551        -1.48522         1.53233    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28556097     iterations=    13 aa     0.159113         1.03089         1.35558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29644767     iterations=     9 aa     0.679006        -2.26290       -0.491416    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78278376     iterations=     8 aa      2.81204       -0.748972       -0.603240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88618996     iterations=     8 aa     0.264683        0.228101         3.01803    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36357352     iterations=    16 aa     0.175597        -1.19388         1.79239    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32130664     iterations=    10 aa     -1.98551        0.800172        0.478861    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94071468     iterations=     9 aa      1.93669        -1.06740         2.53244    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.61530181     iterations=    11 aa     0.421828        -1.72031         2.70058    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28556097     iterations=    12 aa      2.85827        -1.42127         1.50360    
guidesymopt> BEST orientation guidesym value     -21.28556097     for aa     0.1591129163         1.030892619         1.355577733     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3998378     RMS=    0.5994411134E-02
guidesymcheck> mean and sd:         0.2747607879        0.2491058283 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.2055774615        1.2055774615       -3.3123343496
guidesymcheck> mean and sd:         0.2988600226        0.2961618276 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.2656859960        1.3808968003       -3.2726581777
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78171 E=    -120.744790093635     steps=  108 RMS= 0.74141E-02 Markov E=    -120.399837812475     t=     4619.8
guidesymopt> initial guidesym value for identity orientation=    -19.80941059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43748807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99821755     iterations=     8 aa    -0.864702       -0.912101        0.356212    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34430626     iterations=     8 aa    -0.778802       -0.400934       -0.270597    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69716702     iterations=    10 aa     -1.09643       -0.182397        0.834187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35442330     iterations=     7 aa      1.09618       -0.145594         1.24630    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92885949     iterations=    32 aa     -2.86950       -0.801072        0.328439    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34430626     iterations=    10 aa    -0.803163         1.00907        -2.76057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82246349     iterations=    11 aa    -0.367333       -0.430331        -2.38139    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.43748807     iterations=    12 aa     -2.22099       -0.446581       -0.527384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.81288505     iterations=    12 aa     -1.52529       -0.545375         1.64319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06925328     iterations=     7 aa    -0.171972       -0.143884        0.891603E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.28656279     iterations=    13 aa    -0.246848         1.41418        0.720222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.73520180     iterations=    10 aa     0.771837E-02     1.60672        -1.05087    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.43748807     iterations=    11 aa      1.02967        -2.39777         1.25767    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06925328     iterations=    16 aa     -2.97852        -1.55911        0.639053E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.92729183     iterations=    12 aa     0.298106        -1.65532        -1.77330    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28656279     iterations=    15 aa      2.06473       -0.923389         1.87556    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.43748807     iterations=    14 aa     -2.29101        0.958674        -1.09608    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35442330     iterations=     8 aa     0.404227       -0.965698       -0.643192    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.43748807     iterations=    12 aa     -2.23321         1.20491        -1.17361    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92885949     iterations=    16 aa     -2.88437        0.412365        0.208760    
guidesymopt> BEST orientation guidesym value     -21.43748807     for aa      1.029667302        -2.397765805         1.257671246     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7447901     RMS=    0.7414122799E-02
guidesymcheck> mean and sd:         0.2937114945        0.2601324981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.1831902439        1.1831902439       -3.1162218148
guidesymcheck> mean and sd:         0.3085409983        0.2893992493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.4003873202        1.5584929251       -3.2198126304
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78172 E=    -120.692797859275     steps=  100 RMS= 0.72777E-02 Markov E=    -120.744790093635     t=     4619.9
guidesymopt> initial guidesym value for identity orientation=    -20.17636142    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70698505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27379672     iterations=     7 aa     0.314336       -0.822962        0.905827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69996588     iterations=    14 aa      1.14615        0.822717         2.37157    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70911598     iterations=     9 aa     -2.33412        0.851423        -2.07142    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54673980     iterations=     7 aa     0.450642        -2.35222       -0.675958    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25476764     iterations=    13 aa     0.561340        0.972240         2.49457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60256051     iterations=    12 aa     -1.20025       -0.820194         2.91278    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34959996     iterations=     9 aa      1.17839         1.71233        -1.16357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37420244     iterations=    14 aa      2.41438        -1.97708       -0.284684    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.20697205     iterations=    13 aa     0.946804        0.221672       -0.761487    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70698505     iterations=    10 aa      2.21628        -1.35371        -1.10404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32917162     iterations=    11 aa      1.60483        0.432477        -1.02925    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10223205     iterations=    11 aa     -2.10316        -1.56484        0.237846    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69605862     iterations=    14 aa    -0.556793         2.30310         1.12932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28717228     iterations=    12 aa     -1.11272         1.15101        -1.15247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20317444     iterations=     8 aa     -1.62946         2.04691       -0.430881E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28717228     iterations=     7 aa     0.110925         2.34199         2.15477    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.20697205     iterations=    11 aa     0.898091        -1.05044        -2.69254    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.20697205     iterations=    13 aa     -2.14390       -0.598337       -0.412854    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40897468     iterations=    17 aa    -0.994236        -2.05507        -1.31816    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37420244     iterations=    12 aa    -0.167706       -0.820581E-01   -0.768464    
guidesymopt> BEST orientation guidesym value     -21.20697205     for aa     0.8980907204        -1.050443491        -2.692540245     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6927979     RMS=    0.7277708841E-02
guidesymcheck> mean and sd:         0.4057528332        0.3543919856 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.4866183307        1.4866183307       -3.5791411917
guidesymcheck> mean and sd:         0.3746949885        0.3243892026 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4989650046        2.2543931343       -3.2660305518
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78173 E=    -120.263571589238     steps=   60 RMS= 0.78672E-02 Markov E=    -120.692797859275     t=     4620.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78174 E=    -120.280565006335     steps=   64 RMS= 0.68238E-02 Markov E=    -120.692797859275     t=     4620.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78175 E=    -119.934549175868     steps=   81 RMS= 0.76169E-02 Markov E=    -120.692797859275     t=     4620.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78176 E=    -118.971610913413     steps=   96 RMS= 0.79889E-02 Markov E=    -120.692797859275     t=     4620.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78177 E=    -118.548593747313     steps=  115 RMS= 0.58541E-02 Markov E=    -120.692797859275     t=     4620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78178 E=    -118.925977196010     steps=  111 RMS= 0.67514E-02 Markov E=    -120.692797859275     t=     4620.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78179 E=    -119.645301674440     steps=  104 RMS= 0.62841E-02 Markov E=    -120.692797859275     t=     4620.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78180 E=    -120.714897781115     steps=   91 RMS= 0.79733E-02 Markov E=    -120.692797859275     t=     4620.3
guidesymopt> initial guidesym value for identity orientation=    -20.26852903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82990083    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52603165     iterations=     8 aa     0.250341        0.104219E-01     2.91424    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71687885     iterations=    11 aa     0.620105E-01    -2.26596       -0.556338    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32228417     iterations=     9 aa    -0.189670         1.12885         1.98664    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.32228417     iterations=     8 aa     -2.09721         1.50183        -1.25813    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71524366     iterations=    10 aa     0.135822        0.980777        -1.83820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82990083     iterations=     8 aa     0.724502         2.23931        0.626565    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82056939     iterations=    14 aa      1.00269         2.25743        -1.31568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82990083     iterations=    18 aa      1.67972         1.53114        0.958334E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71687885     iterations=    13 aa     0.290142        -2.22672       -0.447451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30546358     iterations=    25 aa      1.57586        0.680597        0.758559    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31671128     iterations=     7 aa      3.03244         1.05797        0.217216    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82056939     iterations=    20 aa     -2.26491       -0.115341        0.942814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57866085     iterations=    16 aa     -2.11819         2.29083        0.363663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57866085     iterations=    11 aa      2.95572        0.105098       -0.225376    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71524366     iterations=    11 aa    -0.779212        -1.15424         3.07359    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.32228417     iterations=     7 aa     0.860282        0.405353       -0.382241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34304954     iterations=    10 aa      1.06387         2.07954       -0.334561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30546358     iterations=    15 aa    -0.426191        -1.96605         2.18345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18257521     iterations=    11 aa     -2.42386         1.64011       -0.532504    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33132809     iterations=     7 aa      1.67256         1.43236         1.80365    
guidesymopt> BEST orientation guidesym value     -21.32228417     for aa     0.8602820724        0.4053527338       -0.3822405627     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7148978     RMS=    0.7973282668E-02
guidesymcheck> mean and sd:         0.4008088383        0.3523546823 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3724668399        0.3264109997 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.4434015335        2.2608591043       -3.3531431168
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78181 E=    -120.894841453603     steps=   54 RMS= 0.62514E-02 Markov E=    -120.714897781115     t=     4620.4
guidesymopt> initial guidesym value for identity orientation=    -20.19579572    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74883121    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.72022071     iterations=    13 aa    -0.815718        0.314043        0.790325    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72022071     iterations=     8 aa    -0.917829        0.749117E-01     1.32292    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33092807     iterations=    12 aa     -1.38327        -1.27237         2.22825    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07849874     iterations=    23 aa     -1.70727        -1.24044         1.16698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65394540     iterations=    20 aa     -1.24929         1.08513         1.80703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72022071     iterations=    10 aa    -0.118630        -2.44242       -0.816659    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.72022071     iterations=    13 aa      1.56857        -1.67126       -0.291992E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05708219     iterations=     8 aa    -0.551552        0.213727        0.252112E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.72022071     iterations=    15 aa     0.173973        -2.39694       -0.708230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.68017516     iterations=     9 aa     -2.39896         1.45846         1.69171    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40190289     iterations=    11 aa     0.129267       -0.349728         2.43107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65394540     iterations=    17 aa      1.01161         1.01453       -0.869719    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22457801     iterations=    15 aa      1.39924       -0.967614       -0.792696    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65394540     iterations=    11 aa     -2.03839       -0.387623        -1.53827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40190289     iterations=    14 aa    -0.589186E-01   -0.304327         1.35161    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22457801     iterations=    14 aa     -1.40540       -0.684042        0.854208    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.74883121     iterations=    15 aa      2.20101        0.589172       -0.430085    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72022071     iterations=    15 aa     0.438214        0.985126        -2.22163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72512382     iterations=    10 aa      1.77986         2.02903        -1.52034    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.36689881     iterations=     9 aa     0.202862        -2.44926         1.01570    
guidesymopt> BEST orientation guidesym value     -21.36689881     for aa     0.2028620416        -2.449257371         1.015700722     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8948415     RMS=    0.6251406504E-02
guidesymcheck> mean and sd:         0.3421320892        0.3239106485 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.7209806635        1.7209806635       -3.4436121143
guidesymcheck> mean and sd:         0.3794534469        0.3752759841 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8391785293        2.4520235603       -3.4324050491
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78182 E=    -118.038847567613     steps=   84 RMS= 0.79214E-02 Markov E=    -120.894841453603     t=     4620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78183 E=    -120.561372274825     steps=   64 RMS= 0.69662E-02 Markov E=    -120.894841453603     t=     4620.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78184 E=    -120.775614107153     steps=  100 RMS= 0.70775E-02 Markov E=    -120.894841453603     t=     4620.6
guidesymopt> initial guidesym value for identity orientation=    -20.26976140    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87131746    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87812840     iterations=    12 aa     -2.01052         1.15562        0.356234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32935432     iterations=     8 aa     -1.89855        -1.08920       -0.190537    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56834210     iterations=     8 aa     0.386490         2.10324        -1.30814    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39415254     iterations=    12 aa     -2.11336        0.169787        -2.16787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78955102     iterations=    17 aa     -1.47707        -2.00491        -1.47127    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20341989     iterations=     8 aa     -1.58401         2.12367       -0.817226    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87812840     iterations=    13 aa     -2.09191         1.02595        0.422163    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.94407663     iterations=    14 aa     -1.40744        -2.26762        -1.23334    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.32935432     iterations=    10 aa     0.267648        0.982454         1.13090    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94407663     iterations=    18 aa    -0.134945        0.936875        -1.18243    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59695346     iterations=     7 aa    -0.307432       -0.261083       -0.338947E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.32935432     iterations=    10 aa     -2.24087       -0.266536       -0.633968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78955102     iterations=    21 aa     0.615541        -1.99141       -0.487627    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41345715     iterations=    10 aa    -0.283900        -1.44813       -0.610387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56834210     iterations=    10 aa     0.834381       -0.935567       -0.171344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70907148     iterations=    10 aa     -2.03793        0.129815        0.611108    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59695346     iterations=    17 aa      1.87194         2.00042        0.544287E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87131746     iterations=    21 aa      1.98661         1.01077       -0.271492    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.32935432     iterations=    11 aa    -0.468413        -2.23851        0.743716    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21705173     iterations=     9 aa      1.19422         2.19416         1.54768    
guidesymopt> BEST orientation guidesym value     -21.32935432     for aa     -1.898552379        -1.089200960       -0.1905374315     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.7756141     RMS=    0.7077488760E-02
guidesymcheck> mean and sd:         0.3722304525        0.3222366097 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3853480261        0.3435430457 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78185 E=    -120.138423192023     steps=   67 RMS= 0.56727E-02 Markov E=    -120.775614107153     t=     4620.7
guidesymopt> initial guidesym value for identity orientation=    -20.31622356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.45232101    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.90489654     iterations=    15 aa     -2.28069       -0.124519         1.00380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.85166160     iterations=    13 aa     -1.05236        0.834648        -2.54989    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62723839     iterations=    14 aa     0.225594       -0.549794         2.42871    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59813219     iterations=    18 aa     -1.02132         1.37284        -1.46078    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.90489654     iterations=    17 aa     -1.17824         1.74808       -0.187242    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17467830     iterations=    11 aa     0.164439        -1.77796         2.32679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13208252     iterations=    16 aa      2.17448       -0.697558        0.488214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13208252     iterations=    16 aa     -1.01557       -0.708237         2.50022    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84769981     iterations=    10 aa      2.50872       -0.254357       -0.946044    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.45232101     iterations=    24 aa     -2.21835       -0.452327       -0.481282    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85166160     iterations=    11 aa     0.766029         2.09449        0.522574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39686372     iterations=    12 aa    -0.121330        0.147572E-02    0.569042    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.45232101     iterations=     8 aa     -2.33547        0.267009       -0.801813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62723839     iterations=     9 aa     0.121354       -0.540461         2.10191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85166160     iterations=    11 aa      2.29115        -1.01542        -1.20296    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90489654     iterations=    26 aa      1.13609       -0.672347E-01     1.37473    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65615638     iterations=     7 aa     -2.06500       -0.874656         1.47437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70655350     iterations=    24 aa      2.56962        0.362793       -0.552382    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85166160     iterations=    12 aa      1.53017         1.55434        0.448078E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18727226     iterations=    11 aa      1.28612        0.713969         1.33527    
guidesymopt> BEST orientation guidesym value     -21.45232101     for aa     -2.335465614        0.2670089089       -0.8018126564     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1384232     RMS=    0.5672714427E-02
guidesymcheck> mean and sd:         0.3590452982        0.3228017945 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3983856939        0.3968472903 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.6265742575        2.3021185691       -3.3835606470
       7        1.6463336488        2.7588805622       -3.4635283816
guidesymcheck> suggest replacing atom        7 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78186 E=     -120.1798394085 steps=   66 RMS= 0.33799E-02                               t=     4620.7
guidesymcheck> suggest replacing atom       48 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78187 E=     -118.9739273597 steps=   47 RMS= 0.70297E-02                               t=     4620.8
guidesymcheck> new minimum improves the energy from     -120.1384232     to     -120.1798394    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78188 E=    -119.533876966782     steps=  139 RMS= 0.63630E-02 Markov E=    -120.179839408516     t=     4620.8
guidesymopt> initial guidesym value for identity orientation=    -20.28519916    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.47166863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.10535249     iterations=    15 aa    -0.542582        0.729552       -0.309801    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.87040009     iterations=    13 aa     0.722517       -0.751447        0.493527E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28052223     iterations=    12 aa     0.470288        -1.72714         1.36267    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20666823     iterations=     7 aa      2.14463       -0.940552E-01   -0.290824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37198407     iterations=    11 aa     0.119048E-01     2.00946         2.15882    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57791323     iterations=    14 aa      2.78477       -0.608050       -0.510282    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10535249     iterations=    14 aa    -0.130256        0.963899        -1.24460    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87040009     iterations=    10 aa    -0.339942        -1.18053        -1.82220    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.47166863     iterations=     9 aa     -1.88042        -1.19234       -0.830184E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25669180     iterations=    12 aa     0.271920       -0.243712        -1.54952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57791323     iterations=    11 aa     0.128417       -0.508485         2.10851    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57791323     iterations=    15 aa    -0.167122       -0.412030        0.868358    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10535249     iterations=    12 aa      1.98655        -1.06285        0.296020    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36292423     iterations=    10 aa     0.396247        0.697596       -0.210046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.10535249     iterations=    34 aa     0.603994        -2.22119       -0.575923    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30689048     iterations=    15 aa    -0.819469        -1.27869        -1.47440    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10535249     iterations=    27 aa      1.80379        -1.32833        0.141338    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10535249     iterations=    12 aa     -1.02225       -0.141664         1.66577    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87040009     iterations=     9 aa    -0.700734         2.01872       -0.482806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87040009     iterations=    21 aa      1.21670        0.683682         2.36876    
guidesymopt> BEST orientation guidesym value     -21.47166863     for aa     0.8592580289        0.3451628090       -0.4805840751     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1798394     RMS=    0.6362954275E-02
guidesymcheck> mean and sd:         0.3745484379        0.3440215205 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      18        1.5445454542        1.5445454542       -2.7787677637
      60        1.5644816227        1.5644816227       -3.6278007606
guidesymcheck> suggest replacing atom       60 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78189 E=     -119.4512038778 steps=   67 RMS= 0.76866E-02                               t=     4620.9
guidesymcheck> suggest replacing atom       18 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78190 E=     -119.6019563760 steps=   61 RMS= 0.68607E-02                               t=     4621.0
guidesymcheck> mean and sd:         0.3501974995        0.3010929615 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78191 E=    -120.335121755482     steps=   90 RMS= 0.64292E-02 Markov E=    -120.179839408516     t=     4621.0
guidesymopt> initial guidesym value for identity orientation=    -20.27271007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07448881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89226050     iterations=    10 aa     -1.26956         1.41318       -0.170444    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27964119     iterations=    10 aa      2.34075        0.798337        0.496901    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.56028635     iterations=     9 aa     0.962163        -1.01992        -2.67977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60133414     iterations=     5 aa     0.184750E-02     2.64852        -1.21467    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.79482296     iterations=    11 aa      2.83559       -0.937943       -0.470905    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.07448881     iterations=    10 aa     -1.02375        0.124042        -1.93316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81775364     iterations=    14 aa      1.17197         1.13969       -0.790498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89226050     iterations=    15 aa    -0.709002         1.81749       -0.653398    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75297399     iterations=     8 aa      1.63937       -0.614770E-01   -0.127771    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71523806     iterations=    10 aa     0.907533        -1.38096        0.974498    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75297399     iterations=     8 aa     -1.49905       -0.104885        0.383743E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75297399     iterations=    14 aa     -1.45353       -0.425799        0.383833    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10268761     iterations=    16 aa     -1.67444         1.40859        0.123764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75297399     iterations=    15 aa     -1.40765        0.653503       -0.768223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71523806     iterations=    12 aa      1.12350         1.25084        -1.05987    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89226050     iterations=    13 aa      1.13008       -0.552607        0.448335    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10268761     iterations=    11 aa     -2.02785        0.902964        0.437132    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.10554784     iterations=     9 aa      2.44110       -0.147057        0.708191    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.56028635     iterations=    16 aa     0.300285        0.969244         1.06541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62624030     iterations=    11 aa     0.166196        0.348280         1.16349    
guidesymopt> BEST orientation guidesym value     -21.56028635     for aa     0.9621629842        -1.019917457        -2.679769811     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3351218     RMS=    0.6429222349E-02
guidesymcheck> mean and sd:         0.3602009427        0.3184248219 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.3948297343        1.3948297343       -3.7475685910
guidesymcheck> mean and sd:         0.3611299649        0.3418190069 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.9184162789        2.5530886046       -3.4626444306
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78192 E=    -120.018642920900     steps=   65 RMS= 0.78538E-02 Markov E=    -120.335121755482     t=     4621.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78193 E=    -119.703217672162     steps=  178 RMS= 0.76007E-02 Markov E=    -120.335121755482     t=     4621.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78194 E=    -119.663716743763     steps=  119 RMS= 0.70212E-02 Markov E=    -120.335121755482     t=     4621.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78195 E=    -120.304964295674     steps=   72 RMS= 0.67808E-02 Markov E=    -120.335121755482     t=     4621.3
guidesymopt> initial guidesym value for identity orientation=    -20.33059813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10974299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.14725146     iterations=    11 aa    -0.313131        0.859207       -0.707432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.76862906     iterations=    11 aa    -0.245186        -1.54714       -0.166881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40389605     iterations=     8 aa    -0.738460         2.59261       -0.717710    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.94041768     iterations=     8 aa    -0.171775        -1.47532        -1.60294    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52407138     iterations=    10 aa     -1.59925        0.107485        -1.53916    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08749426     iterations=    21 aa     -2.17509        -1.57603         1.38548    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60504874     iterations=    14 aa     0.101557        0.392011         1.55838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.10974299     iterations=    23 aa     0.407777       -0.953242         1.92949    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.79697234     iterations=    12 aa     -1.39888       -0.655409        0.628533    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.08749426     iterations=    11 aa     -1.99958        0.949215        0.417456    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76862906     iterations=     9 aa     -1.18787        -1.19353        -1.13292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92661806     iterations=    14 aa    -0.996813E-01     1.40609        0.580190    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.59276872     iterations=    13 aa     0.551491        -2.39960         1.15276    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10974299     iterations=    15 aa      1.80086         1.41252       -0.281304    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.59276872     iterations=     9 aa     0.507339        0.842638        0.614922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10974299     iterations=    10 aa     0.376592       -0.955038         1.87778    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10974299     iterations=    12 aa    -0.345799       -0.804950        0.433789    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79697234     iterations=    12 aa     -1.34599       -0.794622        0.778560    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59276872     iterations=    12 aa     -1.74892        -1.29436       -0.655547E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76862906     iterations=    11 aa     0.950905        -1.36179         1.02621    
guidesymopt> BEST orientation guidesym value     -21.59276872     for aa     0.5073392494        0.8426381768        0.6149217136     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3049643     RMS=    0.6780751721E-02
guidesymcheck> mean and sd:         0.3568429688        0.3030880830 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.2948669671        1.2948669671       -3.7603344157
guidesymcheck> mean and sd:         0.3526953533        0.3119896629 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.7849045979        2.3364423118       -3.4259605378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78196 E=    -119.234999179170     steps=  120 RMS= 0.73710E-02 Markov E=    -120.304964295674     t=     4621.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78197 E=    -119.646417408449     steps=  104 RMS= 0.69835E-02 Markov E=    -120.304964295674     t=     4621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78198 E=    -119.791627092971     steps=   81 RMS= 0.73344E-02 Markov E=    -120.304964295674     t=     4621.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78199 E=    -118.899860267996     steps=  138 RMS= 0.72184E-02 Markov E=    -120.304964295674     t=     4621.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78200 E=    -119.921499061350     steps=   92 RMS= 0.78990E-02 Markov E=    -120.304964295674     t=     4621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78201 E=    -119.808500464255     steps=   64 RMS= 0.79037E-02 Markov E=    -120.304964295674     t=     4621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78202 E=    -118.774968048470     steps=   92 RMS= 0.58197E-02 Markov E=    -120.304964295674     t=     4621.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78203 E=    -120.017249669147     steps=   64 RMS= 0.41131E-02 Markov E=    -120.304964295674     t=     4621.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78204 E=    -119.729262787880     steps=  120 RMS= 0.56826E-02 Markov E=    -120.304964295674     t=     4621.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78205 E=    -120.194520914066     steps=   92 RMS= 0.76188E-02 Markov E=    -120.304964295674     t=     4621.9
guidesymopt> initial guidesym value for identity orientation=    -20.37953900    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95244986    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.93302703     iterations=    13 aa    -0.663826       -0.806166       -0.220145    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91789738     iterations=    23 aa     0.528420         1.12496        -2.05942    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.91789738     iterations=    12 aa    -0.120886         1.05638        -1.08225    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60595454     iterations=     8 aa      1.33747         1.23816         2.31598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50714533     iterations=     9 aa     0.634223         1.94900         1.76786    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78377620     iterations=     9 aa     0.949598E-01   -0.311945         2.04847    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50714533     iterations=    10 aa     0.678340         1.91543         1.73683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33489335     iterations=     7 aa    -0.813013         1.84570         1.45755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77508666     iterations=    13 aa     0.111519        0.806474         1.12521    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.95244986     iterations=    11 aa      1.25870         2.93401         1.31067    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51773855     iterations=     7 aa    -0.939946         2.27483        -1.73022    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91057401     iterations=    17 aa     0.324349       -0.893668       -0.608465    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91057401     iterations=    12 aa      1.11569        0.251760         2.03582    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.93302703     iterations=    14 aa      2.26349        -1.58360        -1.58378    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91789738     iterations=     8 aa      2.28400       -0.127213        0.908854    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.95244986     iterations=    14 aa     0.124393        0.946620        -1.69353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41787589     iterations=    10 aa      1.61604        0.371818        -1.86083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61572550     iterations=    18 aa    -0.961683        0.236124        -1.61161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91057401     iterations=    13 aa     -1.11612         1.90955       -0.164677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34589071     iterations=     7 aa     0.823416       -0.363271       -0.286346    
guidesymopt> BEST orientation guidesym value     -20.95244986     for aa      1.258699499         2.934007793         1.310671619     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1945209     RMS=    0.7618825680E-02
guidesymcheck> mean and sd:         0.4240043757        0.3004161023 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.5381758216        1.5381758216       -3.7753919984
guidesymcheck> mean and sd:         0.4201240074        0.2965183857 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6325202261        2.1410477706       -2.7440383785
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78206 E=    -119.523348421239     steps=   90 RMS= 0.64898E-02 Markov E=    -120.194520914066     t=     4622.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78207 E=    -120.798944909564     steps=  139 RMS= 0.78078E-02 Markov E=    -120.194520914066     t=     4622.1
guidesymopt> initial guidesym value for identity orientation=    -20.00106841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63780903    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18016827     iterations=     9 aa    -0.677759         1.32325        -1.50588    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80660640     iterations=    11 aa     0.785889        0.686754        0.391657E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12994290     iterations=    14 aa      1.70486        0.640775       -0.354356    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12994290     iterations=     9 aa    -0.435744        -1.35126         1.09038    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05223655     iterations=     5 aa     0.224741        -1.60712        -1.92683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63780903     iterations=    10 aa    -0.674677        -2.29129        -1.11959    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80660640     iterations=    13 aa     -2.15467       -0.279237       -0.671712    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56219627     iterations=     9 aa     -2.01802        0.937292        0.464029    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93909837     iterations=     6 aa     -2.01661        0.289320        -2.10287    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98256767     iterations=    12 aa     0.485835        0.762247        -1.05414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63780903     iterations=     6 aa      2.01097       -0.846022        0.501906    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80660640     iterations=     8 aa    -0.789244         1.23385         2.52680    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56219627     iterations=    16 aa      1.11273        0.793993         2.62678    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21684400     iterations=     7 aa    -0.361385        0.111836        -2.89964    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96214823     iterations=     9 aa     -1.77801         1.84635       -0.783976    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80660640     iterations=    11 aa     0.794752        0.676379        0.154338E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05244427     iterations=    14 aa     0.551931       -0.580127E-01    -1.80134    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08540651     iterations=     7 aa      1.28139         1.14917        0.998163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56219627     iterations=    13 aa     0.183497       -0.982772       -0.987538    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99984379     iterations=    18 aa    -0.429636         1.48776         1.27661    
guidesymopt> BEST orientation guidesym value     -20.80660640     for aa     -2.154672152       -0.2792373581       -0.6717124784     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7989449     RMS=    0.7807820960E-02
guidesymcheck> mean and sd:         0.4369714066        0.3649587819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7639569141        1.7639569141       -3.7515272329
guidesymcheck> mean and sd:         0.4568831865        0.3954715620 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78208 E=    -119.970155145079     steps=   86 RMS= 0.69772E-02 Markov E=    -120.798944909564     t=     4622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78209 E=    -119.987769225274     steps=  123 RMS= 0.73832E-02 Markov E=    -120.798944909564     t=     4622.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78210 E=    -119.813138462662     steps=   72 RMS= 0.71638E-02 Markov E=    -120.798944909564     t=     4622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78211 E=    -120.499441488426     steps=  115 RMS= 0.43077E-02 Markov E=    -120.798944909564     t=     4622.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78212 E=    -120.306302607968     steps=   63 RMS= 0.75031E-02 Markov E=    -120.798944909564     t=     4622.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78213 E=    -119.499802428407     steps=  137 RMS= 0.59597E-02 Markov E=    -120.798944909564     t=     4622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78214 E=    -120.021226309598     steps=   86 RMS= 0.49178E-02 Markov E=    -120.798944909564     t=     4622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78215 E=    -120.219239541491     steps=   67 RMS= 0.71855E-02 Markov E=    -120.798944909564     t=     4622.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78216 E=    -121.041520461937     steps=   81 RMS= 0.57188E-02 Markov E=    -120.798944909564     t=     4622.6
guidesymopt> initial guidesym value for identity orientation=    -20.13104888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77848070    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27691277     iterations=    21 aa    -0.947333        0.951563       -0.995437    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46501917     iterations=    13 aa    -0.418012        0.902880       -0.534556    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43885117     iterations=    13 aa    -0.938654        0.839389        -2.63886    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46689784     iterations=    13 aa    -0.461634       -0.688041        0.144897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07276824     iterations=    18 aa    -0.217978        0.417819E-01    -2.43046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46501917     iterations=    15 aa     0.105365        -2.26334       -0.760126    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.10722541     iterations=    17 aa     0.992232         1.61514         1.40829    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46501917     iterations=    25 aa      2.18733       -0.513171        0.693401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53503544     iterations=    13 aa     0.845430       -0.536625        0.554739    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53503544     iterations=    11 aa     -2.32862        0.103441E-01    0.952510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89546460     iterations=    11 aa      3.14891         1.21682       -0.813837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10722541     iterations=     8 aa      1.65659        0.250598        0.147098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10722541     iterations=    16 aa     -1.01684         1.33899        -1.54113    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10722541     iterations=    17 aa      1.02319         1.58238         1.37730    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88171088     iterations=    10 aa    -0.888082        0.425481         2.25113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07096386     iterations=    12 aa    -0.127614       -0.223822        -1.82148    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15393605     iterations=    17 aa    -0.932710        -1.49762       -0.510348    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77848070     iterations=    11 aa    -0.764648E-01    -2.24841        0.981722    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53503544     iterations=    18 aa      1.12600        0.509633E-01     1.65848    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07096386     iterations=     9 aa    -0.677184         2.84120       -0.530921E-01
guidesymopt> BEST orientation guidesym value     -20.77848070     for aa    -0.7646480706E-01    -2.248412254        0.9817223378     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0415205     RMS=    0.5718752715E-02
guidesymcheck> mean and sd:         0.4190592046        0.3461647226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.9611936273        1.9611936273       -3.7511888220
guidesymcheck> mean and sd:         0.4370494855        0.3777560557 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.7343152523        2.5891696189       -3.6673913931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78217 E=    -121.012615532658     steps=   68 RMS= 0.60171E-02 Markov E=    -121.041520461937     t=     4622.7
guidesymopt> initial guidesym value for identity orientation=    -20.17473457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26455297    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57673971     iterations=    12 aa     0.754600       -0.603132        0.331330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32442281     iterations=     8 aa      1.17610        -1.73959       -0.784455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43108809     iterations=    12 aa    -0.922750       -0.487859       -0.549197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90964448     iterations=    15 aa      1.72881         2.35253       -0.789884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26131665     iterations=     8 aa     0.328795        -1.30230       -0.963894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32214160     iterations=    11 aa      1.59712         1.43957         1.28687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11937993     iterations=     9 aa      1.15244       -0.834992        0.958481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44314441     iterations=    11 aa     -2.38674         1.69031         1.16094    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32214160     iterations=    10 aa    -0.581377         1.25805        -1.49085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16322829     iterations=     6 aa    -0.476972        -1.80678         1.77561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32442281     iterations=    12 aa    -0.941040        0.653144       -0.457922    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75348958     iterations=    14 aa      1.88207        -1.99915         1.59198    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11937993     iterations=    10 aa     -1.78331       -0.761576        -2.40513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16978153     iterations=    10 aa     -1.44632        -1.18788        0.560387    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42516509     iterations=     7 aa     0.472897        -1.09019         2.36746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42516509     iterations=    11 aa     0.151876         2.39054        0.849266    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.75348958     iterations=    13 aa     0.930394        0.506879       -0.406183    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26131665     iterations=    10 aa     0.137003         2.04138        -1.17435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55217499     iterations=    17 aa      2.35853        0.652711         1.13431    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11937993     iterations=    16 aa     -1.41305         1.18383        0.716433    
guidesymopt> BEST orientation guidesym value     -20.75348958     for aa     0.9303935105        0.5068791493       -0.4061825527     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0126155     RMS=    0.6017129174E-02
guidesymcheck> mean and sd:         0.4307595225        0.3630847090 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.9242235141        1.9242235141       -3.5958000900
guidesymcheck> mean and sd:         0.4300598157        0.3692768103 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.6626908655        3.1119965755       -3.4304354232
      42        2.0493431151        2.5051930297       -3.8283193071
guidesymcheck> suggest replacing atom       42 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78218 E=     -119.9731648883 steps=  115 RMS= 0.74248E-02                               t=     4622.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78219 E=     -121.0161156483 steps=   62 RMS= 0.75348E-02                               t=     4622.8
guidesymcheck> new minimum improves the energy from     -121.0126155     to     -121.0161156    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78220 E=    -121.316260086226     steps=   77 RMS= 0.79514E-02 Markov E=    -121.016115648270     t=     4622.8
guidesymopt> initial guidesym value for identity orientation=    -19.91682789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18750717    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68253961     iterations=     9 aa     0.161161        -2.22172       -0.724201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94008237     iterations=     7 aa      1.73973        0.402346         2.31278    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94793328     iterations=    11 aa     -1.06099        0.771496       -0.789685    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.06405096     iterations=    15 aa     0.296869         2.46343        0.550582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60408055     iterations=    10 aa     -1.09983         1.93207       -0.169928    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83743759     iterations=    13 aa     -1.37106        -2.23033       -0.185253    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03027042     iterations=    10 aa      1.26457        -1.03026       -0.736286    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93535207     iterations=    10 aa      1.24085       -0.637329         1.39630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77758824     iterations=    16 aa     -1.11590        0.384896E-01   -0.382482    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75462591     iterations=     6 aa    -0.394615E-01    -1.00072        -2.32189    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55930226     iterations=    10 aa      1.24778        -2.18942         1.48868    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88361092     iterations=    15 aa      2.00841        0.374355         1.57426    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60408055     iterations=    18 aa     0.901950         2.30083        -1.06414    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60408055     iterations=    16 aa    -0.461042         2.21950       -0.507865    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68253961     iterations=    12 aa     -1.52306        -2.07353        -1.37782    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.68253961     iterations=    19 aa     -1.10382        0.942618E-01     1.41740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94615093     iterations=    15 aa      1.07253        -1.51263        -1.60880    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.68253961     iterations=    11 aa    -0.436828        0.918351       -0.475562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.83743759     iterations=     9 aa    -0.313535        0.514185         1.63146    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34419804     iterations=    12 aa      2.10845        -1.43308        -1.29969    
guidesymopt> BEST orientation guidesym value     -20.68253961     for aa    -0.4368277704        0.9183511325       -0.4755616998     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3162601     RMS=    0.7951383011E-02
guidesymcheck> mean and sd:         0.4313118757        0.3431371711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.6052976772        1.6052976772       -3.4919825850
guidesymcheck> mean and sd:         0.4285772053        0.3372298724 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.6052976772        3.2105953544       -3.4919825850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78221 E=    -120.316758023802     steps=  157 RMS= 0.76262E-02 Markov E=    -121.316260086226     t=     4623.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78222 E=    -120.572892214548     steps=   69 RMS= 0.57720E-02 Markov E=    -121.316260086226     t=     4623.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78223 E=    -119.919942749565     steps=   90 RMS= 0.63824E-02 Markov E=    -121.316260086226     t=     4623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78224 E=    -119.918117563493     steps=  104 RMS= 0.65298E-02 Markov E=    -121.316260086226     t=     4623.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78225 E=    -120.372345714700     steps=   69 RMS= 0.72067E-02 Markov E=    -121.316260086226     t=     4623.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78226 E=    -120.469996115778     steps=   65 RMS= 0.73972E-02 Markov E=    -121.316260086226     t=     4623.2
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78227 E=    -120.906243772423     steps=  132 RMS= 0.74047E-02 Markov E=    -121.316260086226     t=     4623.3
guidesymopt> initial guidesym value for identity orientation=    -19.87749292    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66366295    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66366295     iterations=    16 aa     0.827708        -2.18848       -0.358432    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31775521     iterations=     8 aa     -1.06311         1.47629       -0.253078    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74302278     iterations=     7 aa     0.185454        0.942040         1.28936    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14660885     iterations=    10 aa     0.761131         1.01697         1.19011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68098432     iterations=    12 aa     -1.17308        0.507918        -2.12575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47855352     iterations=    12 aa     -1.64898         1.03440         1.85378    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66366295     iterations=     9 aa    -0.539014        0.630176       -0.178855E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.68098432     iterations=    23 aa     -1.16570        0.264575        -1.80696    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68098432     iterations=     8 aa      2.26937       -0.938622        -1.26422    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.95475613     iterations=     9 aa    -0.614740        0.379722         1.83737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.98902469     iterations=    10 aa     0.644891E-01    0.769976        0.638994    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66278180     iterations=    24 aa     -1.94450        -2.00924        -1.30988    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.93072671     iterations=    12 aa     0.177356       -0.965746       -0.877668    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66278180     iterations=    16 aa    -0.702565        0.533883        0.341450    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07143693     iterations=    10 aa     0.735006        -1.82533       -0.999854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68098432     iterations=    14 aa     -1.24058         2.21264         1.36471    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93072671     iterations=    16 aa      1.14091        0.272151         2.08562    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91704409     iterations=    14 aa     -1.12686         2.20574       -0.958526    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47855352     iterations=    16 aa      1.38780        -1.22805         1.63078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14009871     iterations=     7 aa     0.922053E-01     1.05028        -2.47343    
guidesymopt> BEST orientation guidesym value     -20.93072671     for aa      1.140911053        0.2721509162         2.085623985     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9062438     RMS=    0.7404651061E-02
guidesymcheck> mean and sd:         0.4237417513        0.3566492935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.8766242275        1.8766242275       -3.8809270534
guidesymcheck> mean and sd:         0.3947735257        0.2973234137 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78228 E=    -120.123934826077     steps=  128 RMS= 0.78873E-02 Markov E=    -120.906243772423     t=     4623.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78229 E=    -118.762420090268     steps=  101 RMS= 0.70505E-02 Markov E=    -120.906243772423     t=     4623.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78230 E=    -120.340522120031     steps=  144 RMS= 0.63669E-02 Markov E=    -120.906243772423     t=     4623.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78231 E=    -120.454836654077     steps=   61 RMS= 0.78558E-02 Markov E=    -120.906243772423     t=     4623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78232 E=    -120.521300320042     steps=   84 RMS= 0.74463E-02 Markov E=    -120.906243772423     t=     4623.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78233 E=    -120.391855954274     steps=   67 RMS= 0.75555E-02 Markov E=    -120.906243772423     t=     4623.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78234 E=    -120.920512714569     steps=  154 RMS= 0.74362E-02 Markov E=    -120.906243772423     t=     4623.7
guidesymopt> initial guidesym value for identity orientation=    -19.85874424    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64831643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97713625     iterations=     7 aa    -0.428831        0.498752         1.28212    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64831643     iterations=    14 aa    -0.371493        0.741226       -0.498460    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.69687601     iterations=    16 aa    -0.424227         1.08176         2.32539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45442205     iterations=    10 aa     -1.36694         1.06604         1.60465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64831643     iterations=    16 aa     0.133386        0.918489        -1.63666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35386912     iterations=     6 aa    -0.914070        -1.48560        -2.16637    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45442205     iterations=    13 aa      1.22374        -1.34686         1.27062    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69687601     iterations=    12 aa     0.843054        0.325676       -0.571004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64831643     iterations=    11 aa     0.876806        0.851742        -2.81029    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96977144     iterations=     8 aa      1.56331        -2.10482        0.892186    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.95368671     iterations=    16 aa     -1.38315         1.70246        0.218193E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98700879     iterations=     8 aa    -0.709482        0.953151         1.87057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42205770     iterations=    11 aa     -1.61801       -0.708622        -2.47140    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.95368671     iterations=    15 aa     0.233712E-01    -1.01128        -1.17697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.71680775     iterations=    19 aa     0.930232        -1.12102         2.61258    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95056037     iterations=    11 aa     -2.04414        -2.50019       -0.396838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44966078     iterations=    13 aa     0.960269E-02     1.57692        0.378052    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.78222035     iterations=     6 aa    -0.314540       -0.926215        -2.69089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51720135     iterations=    11 aa     -1.86404       -0.771685       -0.426835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64831643     iterations=    10 aa     -1.13760        -2.37142        -1.05521    
guidesymopt> BEST orientation guidesym value     -20.95368671     for aa     0.2337123776E-01    -1.011279575        -1.176969590     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9205127     RMS=    0.7436184494E-02
guidesymcheck> mean and sd:         0.4220979986        0.3748388867 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        2.0853621840        2.0853621840       -3.8755342934
guidesymcheck> mean and sd:         0.3922677291        0.2944189322 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78235 E=    -120.863220936779     steps=  114 RMS= 0.58018E-02 Markov E=    -120.920512714569     t=     4623.8
guidesymopt> initial guidesym value for identity orientation=    -19.84129550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11131222    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93706641     iterations=     7 aa    -0.133005        -1.84162        -1.00988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36324735     iterations=    14 aa    -0.882815         2.78522       -0.138939E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92514972     iterations=     8 aa     0.517002E-01   -0.909062        -2.72545    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73338872     iterations=    14 aa    -0.109723        0.908423        -1.14867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23025074     iterations=     9 aa      1.04529         2.37073         1.68396    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73338872     iterations=    14 aa    -0.795578        0.381457        0.727845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08006680     iterations=     7 aa    -0.756574        -1.98743        0.315428E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.11131222     iterations=     9 aa    -0.363416        -1.02435        -1.79897    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73338872     iterations=     8 aa     0.702527E-01    -2.38986       -0.712349    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.67448759     iterations=    13 aa    -0.656913         1.09662         2.62902    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49448217     iterations=     6 aa     0.221433        -1.25759       -0.324960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67448759     iterations=    18 aa     0.680229        0.588952        0.981190E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44074263     iterations=     7 aa     -1.28090        -1.05293       -0.959169    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44074263     iterations=    15 aa    -0.490055         1.56428        0.883673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78595746     iterations=    19 aa     0.747907        -1.14206         2.43426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.92514972     iterations=    11 aa     0.195761        0.894303         2.74407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44074263     iterations=     8 aa      1.64829        0.643636        -1.42667    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78595746     iterations=    23 aa     -1.14847        0.646145        -2.30556    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27955208     iterations=    12 aa     -1.50088        0.778823        -1.95565    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67448759     iterations=    10 aa     0.757321        -2.46739         1.16452    
guidesymopt> BEST orientation guidesym value     -21.11131222     for aa     0.8780779942         2.283186285        -1.038765372     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8632209     RMS=    0.5801785041E-02
guidesymcheck> mean and sd:         0.3763498189        0.2846361812 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4189009328        0.3724575983 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8195707289        2.2417267738       -3.8540399161
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78236 E=    -120.900950501510     steps=  128 RMS= 0.65883E-02 Markov E=    -120.863220936779     t=     4623.9
guidesymopt> initial guidesym value for identity orientation=    -19.93000167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60073133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18027315     iterations=     5 aa    -0.539046         1.84452        -2.30726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.84811769     iterations=     9 aa     0.620976        -1.62455        0.101194    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48912237     iterations=    18 aa      2.29234       -0.710404       -0.946917    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08184465     iterations=    11 aa    -0.364851         1.33879        -1.03040    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21928244     iterations=    10 aa    -0.907605         2.50420        0.867225    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44240193     iterations=     8 aa    -0.334817        -1.34137       -0.983215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14488386     iterations=     6 aa      1.44652        0.644770       -0.441232    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17895134     iterations=    10 aa    -0.336375        0.843100        -1.61966    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19263178     iterations=    10 aa    -0.456311        -1.50626       -0.419149    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14488386     iterations=     7 aa     0.910731         1.29212        0.402529    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44240193     iterations=     9 aa     0.872887         1.77287        -1.08906    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48912237     iterations=    16 aa     0.286642         2.35811        0.892145    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60073133     iterations=     9 aa      1.59273        -2.25111         1.33580    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30290056     iterations=    15 aa      1.39697        0.683333        -1.22912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44478683     iterations=     9 aa    -0.959704         1.59675        0.472337    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41934067     iterations=    10 aa      1.10513       -0.773827        0.334916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.57587066     iterations=    14 aa    -0.922809        0.349038         1.06375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48912237     iterations=    26 aa     -1.00782        0.428485        -1.84359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57587066     iterations=    18 aa    -0.388508        0.858703       -0.384724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57587066     iterations=    12 aa     0.819243        0.956080        -2.42518    
guidesymopt> BEST orientation guidesym value     -20.60073133     for aa     -1.424531617        -1.733038219        0.1935269500     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9009505     RMS=    0.6588305997E-02
guidesymcheck> mean and sd:         0.4440349869        0.2652634005 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4704745154        1.4704745154       -3.5927151361
guidesymcheck> mean and sd:         0.4773223480        0.3362263804 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.9305842706        3.0055011552       -3.4650778886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78237 E=    -120.658874778982     steps=   84 RMS= 0.73398E-02 Markov E=    -120.900950501510     t=     4624.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78238 E=    -120.836190665949     steps=   75 RMS= 0.79404E-02 Markov E=    -120.900950501510     t=     4624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78239 E=    -119.816650463236     steps=  108 RMS= 0.62034E-02 Markov E=    -120.900950501510     t=     4624.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78240 E=    -120.876706735291     steps=   65 RMS= 0.69222E-02 Markov E=    -120.900950501510     t=     4624.2
guidesymopt> initial guidesym value for identity orientation=    -20.00512452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76866440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38268243     iterations=     9 aa     -1.48072       -0.959741         2.16980    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76866440     iterations=    12 aa    -0.479623        -2.28592        0.752839    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02310962     iterations=     9 aa    -0.409033        -1.19336       -0.395502    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67076639     iterations=    14 aa     0.423795        0.962587        -2.19884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29967854     iterations=    22 aa     0.663283        -1.76766        -1.64264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63110202     iterations=    17 aa    -0.998175        0.378861E-01    -1.31087    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73999340     iterations=     8 aa     0.169351         1.26144         1.27227    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20270063     iterations=     7 aa     -2.68211        0.907629         1.47959    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49001375     iterations=     9 aa     -1.55556       -0.720579        -1.38081    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29967854     iterations=     9 aa     -1.17965        -1.28679         1.44343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63110202     iterations=     6 aa    -0.885695         1.05320        -2.76976    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32226693     iterations=    13 aa    -0.354720         2.88288       -0.192147E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63110202     iterations=    15 aa      1.91523         1.13044       -0.152773    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08057331     iterations=    11 aa     0.388770        0.220326        0.438601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.73999340     iterations=    11 aa    -0.250051        -2.08299        0.942743    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49001375     iterations=    22 aa    -0.502652         1.59725        0.847043    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76866440     iterations=     8 aa    -0.745000E-01     1.07291         1.80876    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32226693     iterations=     9 aa      2.88343        -1.55259       -0.305510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32226693     iterations=    20 aa    -0.417032       -0.423428E-02    -3.44970    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66671583     iterations=     8 aa      2.14077         1.73230         1.50619    
guidesymopt> BEST orientation guidesym value     -20.76866440     for aa    -0.4796228731        -2.285923916        0.7528392150     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8767067     RMS=    0.6922209249E-02
guidesymcheck> mean and sd:         0.4481821560        0.3269839488 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.5582362422        1.5582362422       -3.1225332190
       7        1.7294661551        1.7294661551       -3.5732877432
guidesymcheck> suggest replacing atom        7 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78241 E=     -119.2942722167 steps=   74 RMS= 0.60283E-02                               t=     4624.3
guidesymcheck> suggest replacing atom       63 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78242 E=     -120.6890263324 steps=  107 RMS= 0.55122E-02                               t=     4624.3
guidesymcheck> mean and sd:         0.4732078369        0.3534790867 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      21        1.5516408752        1.9040409503       -3.1203282941
      47        1.6171045326        2.0738791619       -3.4002369619
guidesymcheck> suggest replacing atom       47 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78243 E=     -119.1053783944 steps=   69 RMS= 0.63652E-02                               t=     4624.4
guidesymcheck> suggest replacing atom       21 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78244 E=     -120.0327880455 steps=   54 RMS= 0.52975E-02                               t=     4624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78245 E=    -120.032810172206     steps=   65 RMS= 0.77477E-02 Markov E=    -120.876706735291     t=     4624.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78246 E=    -120.045450575761     steps=   81 RMS= 0.79122E-02 Markov E=    -120.876706735291     t=     4624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78247 E=    -119.151906994652     steps=  105 RMS= 0.70534E-02 Markov E=    -120.876706735291     t=     4624.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78248 E=    -120.173004509416     steps=   81 RMS= 0.56466E-02 Markov E=    -120.876706735291     t=     4624.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78249 E=    -120.708626748342     steps=   83 RMS= 0.55593E-02 Markov E=    -120.876706735291     t=     4624.6
guidesymopt> initial guidesym value for identity orientation=    -20.05374495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89819629    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26567421     iterations=    10 aa    -0.849345        0.189233        0.117297    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89186485     iterations=    13 aa     -1.27843         1.42418       -0.749879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11711371     iterations=    12 aa    -0.383769        0.237684        0.953366    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62078904     iterations=    14 aa     0.403838        -1.16148         2.11384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07368111     iterations=    12 aa      1.26693        0.391039         1.51161    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89819629     iterations=     8 aa     0.285315E-01    -2.43917        0.930370    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19939311     iterations=    12 aa     -1.94296        -1.52102         1.84533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19474366     iterations=    10 aa    -0.590079        -1.92553         2.06138    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89819629     iterations=     7 aa     0.837326        0.343900       -0.509952    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01448799     iterations=    12 aa     -2.26788        0.376129        0.258874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62894468     iterations=    10 aa    -0.389314       -0.920889        0.976160    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73138610     iterations=     7 aa      1.23976        0.113839        -1.09255    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37203804     iterations=    16 aa     0.986473        -1.24323        -1.85096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62078904     iterations=    14 aa    -0.141195        -1.05568         1.28798    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.89819629     iterations=    13 aa     0.630850        0.637466        0.237279    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30256481     iterations=    13 aa    -0.203824       -0.131867        -1.95561    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19145082     iterations=    11 aa    -0.420141        -1.21110        -1.12846    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45469619     iterations=    14 aa     -1.14434         1.32530         1.19050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14900285     iterations=     9 aa      1.05425       -0.373125         2.54849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37203804     iterations=     7 aa    -0.975068E-01    -2.26042         1.68627    
guidesymopt> BEST orientation guidesym value     -20.89819629     for aa     0.2853154688E-01    -2.439166238        0.9303703984     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7086267     RMS=    0.5559268376E-02
guidesymcheck> mean and sd:         0.4517381386        0.3500906420 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5503079128        1.5503079128       -3.1719266486
guidesymcheck> mean and sd:         0.4533913603        0.3545334494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5572876550        2.1128731191       -3.5670587487
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78250 E=    -119.257518416837     steps=  108 RMS= 0.61540E-02 Markov E=    -120.708626748342     t=     4624.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78251 E=    -120.632415561709     steps=   66 RMS= 0.75066E-02 Markov E=    -120.708626748342     t=     4624.8
guidesymopt> initial guidesym value for identity orientation=    -20.04508550    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60424210    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36954630     iterations=    11 aa      1.25282        -1.79044        0.698810E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23517827     iterations=     9 aa     -3.11061       -0.236992        0.308694    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24618773     iterations=    22 aa    -0.669593E-01    -2.17135         2.39626    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76729002     iterations=    16 aa     0.861907       -0.850660        -2.55259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36954630     iterations=    26 aa     -1.57119        -1.99133        -1.23450    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54988452     iterations=     8 aa    -0.620784E-01    -1.07567        -1.46414    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55548467     iterations=    14 aa     -1.43633        -1.27371        0.474551E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25766613     iterations=     8 aa     -2.05485       -0.367420         1.26747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24618773     iterations=    23 aa    -0.156933        -2.12170         2.35091    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24618773     iterations=    14 aa      1.05838        -1.51326        -1.27389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55548467     iterations=    16 aa     -1.94586       -0.361877       -0.672357    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31009378     iterations=    11 aa    -0.453678        0.828711        -1.04563    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.76729002     iterations=    16 aa      2.11116        -2.10744         1.37378    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25766613     iterations=     9 aa     0.259172        -1.32082        -1.01772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97481643     iterations=     7 aa     -1.51150        0.648424        0.755040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60424210     iterations=    23 aa     0.567395         2.13477        0.399129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54988452     iterations=    12 aa     0.472789       -0.860670       -0.444968    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15315395     iterations=     7 aa     0.977189       -0.293293        0.277788E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55548467     iterations=    26 aa      1.23550        -1.15367        -2.39286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.36954630     iterations=     7 aa    -0.680604        0.684691        0.430600    
guidesymopt> BEST orientation guidesym value     -20.76729002     for aa     0.8619074401       -0.8506595361        -2.552585148     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6324156     RMS=    0.7506631486E-02
guidesymcheck> mean and sd:         0.5042354368        0.4242983877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8464227907        1.8464227907       -3.6770620193
guidesymcheck> mean and sd:         0.4839801012        0.3994456038 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78252 E=    -119.718660581454     steps=   67 RMS= 0.60256E-02 Markov E=    -120.632415561709     t=     4624.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78253 E=    -120.360625491928     steps=   57 RMS= 0.66151E-02 Markov E=    -120.632415561709     t=     4624.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78254 E=    -120.602633135022     steps=  101 RMS= 0.74560E-02 Markov E=    -120.632415561709     t=     4624.9
guidesymopt> initial guidesym value for identity orientation=    -19.84597721    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.20496383    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.27758203     iterations=     8 aa      1.61599        0.921693        -1.46456    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28099084     iterations=     7 aa    -0.600134        -2.47319       -0.926743    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.43331023     iterations=     8 aa      2.46102       -0.136983        -1.03099    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.43331023     iterations=    11 aa    -0.865236       -0.404638       -0.968627    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.46637219     iterations=     9 aa      1.30030         2.22234        -1.32984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28099084     iterations=    11 aa    -0.257991        -2.47532       -0.820143    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27758203     iterations=    11 aa      2.01382        0.412449        -1.86963    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.77677041     iterations=    11 aa     0.543375       -0.676667        -1.51554    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77677041     iterations=     8 aa     0.730284        0.381309         1.08384    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80935324     iterations=    15 aa     0.308181        0.925956         1.17295    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46637219     iterations=    13 aa     0.830280         1.60655         3.21856    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80935324     iterations=    18 aa     -2.26637        0.974917        -1.03706    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80935324     iterations=    18 aa    -0.851786        -2.13721        0.617250    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46637219     iterations=     8 aa     0.459461       -0.883451       -0.552450    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34022313     iterations=    14 aa      2.14606        -1.51570        -1.15123    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.80935324     iterations=     6 aa     0.955589       -0.690730        -2.26460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12707871     iterations=    10 aa      2.35925         1.91101       -0.138203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43331023     iterations=    13 aa      1.42506         1.71312       -0.910450E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34022313     iterations=     9 aa    -0.835139        0.918391        -2.66345    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46637219     iterations=     7 aa      1.08104        0.927348         2.65765    
guidesymopt> BEST orientation guidesym value     -20.80935324     for aa    -0.8517855594        -2.137213531        0.6172497095     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6026331     RMS=    0.7456034488E-02
guidesymcheck> mean and sd:         0.4368131702        0.3674911563 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.6515062218        1.6515062218       -3.6943235612
      63        1.6576933725        1.6576933725       -3.4790298540
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78255 E=     -120.7322223415 steps=  191 RMS= 0.61849E-02                               t=     4625.1
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78256 E=     -120.3452022449 steps=  130 RMS= 0.76354E-02                               t=     4625.1
guidesymcheck> mean and sd:         0.4672172776        0.3815568590 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.6026331     to     -120.7322223    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78257 E=    -120.727839531069     steps=   81 RMS= 0.64185E-02 Markov E=    -120.732222341513     t=     4625.2
guidesymopt> initial guidesym value for identity orientation=    -19.91253859    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24010127    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52218577     iterations=    10 aa    -0.599183E-01     1.12338         1.78295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86006596     iterations=     7 aa     0.845678       -0.572448       -0.733230    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.66769782     iterations=    10 aa     0.168178        0.501919         2.41379    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44865566     iterations=    25 aa      2.44345        0.403789        0.984471    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44865566     iterations=    10 aa    -0.259650        0.880741       -0.854616    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03879184     iterations=     6 aa     -1.84956        -1.58131       -0.468413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06137307     iterations=    15 aa     -3.10428        0.230377        0.301346    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.52218577     iterations=    22 aa     -1.88904        -1.08817       -0.139223    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25095273     iterations=    21 aa     -1.10013        0.118203        -2.16297    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52218577     iterations=    14 aa     -2.26304       -0.621167E-01   -0.686434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94651021     iterations=    13 aa     0.465692E-01     2.32474         2.12959    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44865566     iterations=     9 aa     -1.00558       -0.591549E-01     1.63759    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44865566     iterations=    15 aa    -0.756881        0.482289        0.481498    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04541227     iterations=     8 aa      1.43320        -1.50575         1.68620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.64748470     iterations=     6 aa    -0.922500        0.445212       -0.731369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39872282     iterations=    21 aa     -2.17291        0.208523        0.704663    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45241655     iterations=    10 aa    -0.594753        -1.14254        -2.23020    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.52218577     iterations=    19 aa    -0.632544        -2.18177        0.714085    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05250165     iterations=    31 aa     -2.22498        0.964033E-01     1.41624    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10562040     iterations=     9 aa     -2.24162        -1.07061        0.881236    
guidesymopt> BEST orientation guidesym value     -20.52218577     for aa     -1.889037507        -1.088168671       -0.1392228950     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7278395     RMS=    0.6418494280E-02
guidesymcheck> mean and sd:         0.4590853041        0.3195804452 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.4342022054        1.4342022054       -3.8573460459
      48        1.6382263953        1.6382263953       -3.7619992997
guidesymcheck> suggest replacing atom       48 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78258 E=     -120.1884919515 steps=  181 RMS= 0.72762E-02                               t=     4625.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78259 E=     -120.0734331841 steps=  130 RMS= 0.67893E-02                               t=     4625.4
guidesymcheck> mean and sd:         0.4965470188        0.3994742018 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.7536014631        2.7824225308       -3.4708026496
       4        2.2639997079        2.7227320378       -3.6818805798
guidesymcheck> suggest replacing atom        4 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78260 E=     -119.8135041486 steps=   94 RMS= 0.51138E-02                               t=     4625.5
guidesymcheck> suggest replacing atom       35 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78261 E=     -120.7282530475 steps=   38 RMS= 0.68222E-02                               t=     4625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78262 E=    -119.492219381770     steps=   74 RMS= 0.78984E-02 Markov E=    -120.727839531069     t=     4625.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78263 E=    -120.232276977122     steps=   76 RMS= 0.73416E-02 Markov E=    -120.727839531069     t=     4625.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78264 E=    -120.161703134499     steps=  116 RMS= 0.55958E-02 Markov E=    -120.727839531069     t=     4625.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78265 E=    -120.728018602293     steps=   63 RMS= 0.55863E-02 Markov E=    -120.727839531069     t=     4625.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78266 E=    -120.409635743927     steps=   96 RMS= 0.54487E-02 Markov E=    -120.728018602293     t=     4625.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78267 E=    -120.810135394176     steps=   99 RMS= 0.64278E-02 Markov E=    -120.728018602293     t=     4625.8
guidesymopt> initial guidesym value for identity orientation=    -20.27837563    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28563907    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.45933283     iterations=    14 aa    -0.177433         2.15650       -0.566225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98767764     iterations=    14 aa    -0.885035E-01   -0.718695        -1.68030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19372326     iterations=     8 aa      1.01112         1.95229         1.51780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40302137     iterations=     7 aa     0.223672         1.58197       -0.124494    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76582443     iterations=     9 aa     0.794897        0.598013       -0.320779E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45052095     iterations=    12 aa     0.494718         2.47884        0.480750    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09220344     iterations=    15 aa     0.332432        -2.19330         1.92282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09220344     iterations=    15 aa     -1.69378       -0.220844       -0.264231    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25928553     iterations=     7 aa     0.311929         2.27646        -1.58625    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55566497     iterations=    11 aa    -0.985805       -0.224319         1.93391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45052095     iterations=     7 aa     0.624657       -0.755178         2.75808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28563907     iterations=    11 aa     -2.15355         2.18728        0.684599E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51347093     iterations=     7 aa     0.480447         1.86625         2.34874    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46479692     iterations=     9 aa      2.50592       -0.646936        -1.03008    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46479692     iterations=     8 aa     -1.66169         2.16327         1.18080    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40302137     iterations=    11 aa     0.278384E-01    -1.54633        0.124318    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27160508     iterations=    10 aa    -0.775055E-01   -0.774596         1.96668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61567260     iterations=     7 aa     -1.60693         1.31071        0.881571E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19372326     iterations=     7 aa     0.727199        -2.06199        -1.49689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55566497     iterations=    14 aa      2.22821         1.66748         1.24685    
guidesymopt> BEST orientation guidesym value     -20.76582443     for aa     0.7948974900        0.5980127370       -0.3207786047E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8101354     RMS=    0.6427837342E-02
guidesymcheck> mean and sd:         0.4400466702        0.3209358470 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4451458724        1.4451458724       -3.7009502328
guidesymcheck> mean and sd:         0.4422901367        0.3247494727 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      35        1.4939177440        2.8525332024       -3.2698804295
      63        1.5493995523        2.2288500164       -3.3511088973
guidesymcheck> suggest replacing atom       63 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78268 E=     -119.8571503312 steps=   64 RMS= 0.66072E-02                               t=     4625.9
guidesymcheck> suggest replacing atom       35 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78269 E=     -119.9599013228 steps=   65 RMS= 0.61528E-02                               t=     4625.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78270 E=    -119.945561848580     steps=   83 RMS= 0.57555E-02 Markov E=    -120.810135394176     t=     4626.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78271 E=    -119.322575380262     steps=  191 RMS= 0.75261E-02 Markov E=    -120.810135394176     t=     4626.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78272 E=    -120.878811835194     steps=   55 RMS= 0.65578E-02 Markov E=    -120.810135394176     t=     4626.1
guidesymopt> initial guidesym value for identity orientation=    -20.23309734    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51642727    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43773482     iterations=    11 aa      1.27593         2.07529        -1.23328    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43773482     iterations=     8 aa     -1.26878         1.70459        0.624660E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51642727     iterations=     8 aa    -0.688229       -0.523487       -0.426372    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24580426     iterations=    13 aa    -0.943054         2.11014         1.24146    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51642727     iterations=    14 aa     -1.01885        0.740687        -2.74942    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29189523     iterations=    10 aa      2.22777       -0.574566       -0.833578    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03022943     iterations=     7 aa     -1.00543        0.788993        -1.55710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23885699     iterations=    19 aa     -2.21623         2.26049       -0.812799E-02
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82200265     iterations=     9 aa      1.09483       -0.638574        -2.15642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55463612     iterations=    18 aa    -0.865963        0.169843         1.12106    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23264646     iterations=     7 aa     -1.06408       -0.105182E-01     2.12768    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14713616     iterations=    10 aa    -0.153006        0.961934        0.568911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12806756     iterations=    13 aa     -1.06404        0.834721        -1.02067    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08772085     iterations=    17 aa    -0.496106         1.16100       -0.339015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03022943     iterations=     9 aa      1.73332        -1.34727        -1.07592    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44820038     iterations=     8 aa     -1.12790         2.49666        -1.43853    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37457344     iterations=    16 aa      2.08959        0.288059        -1.98951    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44848745     iterations=     9 aa     -1.74557        0.388320       -0.518880E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51642727     iterations=    11 aa    -0.827269       -0.333021       -0.926499    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23264646     iterations=    18 aa      2.61803        0.227164         1.12872    
guidesymopt> BEST orientation guidesym value     -20.82200265     for aa      1.094828033       -0.6385741602        -2.156416146     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8788118     RMS=    0.6557844358E-02
guidesymcheck> mean and sd:         0.4358981607        0.3192759582 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.4318765816        1.4318765816       -3.7193910875
guidesymcheck> mean and sd:         0.4513875506        0.3359726561 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.5672429139        2.0947400372       -3.0845890855
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78273 E=    -119.987790035299     steps=  166 RMS= 0.79393E-02 Markov E=    -120.878811835194     t=     4626.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78274 E=    -120.854239369046     steps=   84 RMS= 0.57893E-02 Markov E=    -120.878811835194     t=     4626.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78275 E=    -120.398597941977     steps=   85 RMS= 0.71469E-02 Markov E=    -120.878811835194     t=     4626.3
guidesymopt> initial guidesym value for identity orientation=    -20.34528040    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43362068    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21117627     iterations=    11 aa     0.959217        0.602008        -2.61801    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.59516724     iterations=     9 aa     -1.11922         2.30144         1.15457    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14885260     iterations=    12 aa     0.455166       -0.485753        -2.80541    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50760386     iterations=    13 aa    -0.177180         2.18218        -1.75330    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50760386     iterations=     9 aa      1.38124        0.337155        0.704643    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51827896     iterations=    11 aa     0.267323        -2.49003       -0.713805    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.62118557     iterations=    21 aa      1.07798       -0.538516        -2.08899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59516724     iterations=    21 aa     -2.39479         1.67337         1.41440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61597076     iterations=    13 aa      2.40171         1.00921         1.16497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17243599     iterations=    11 aa    -0.670612       -0.692310        -2.86849    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08739981     iterations=     8 aa     -1.19852         1.73329        -1.72749    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52106235     iterations=    14 aa     0.983550        0.455233       -0.891814    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17164800     iterations=    15 aa      1.04224        -1.82605        -1.43177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52106235     iterations=     7 aa    -0.187585         1.14063         1.45236    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43362068     iterations=    10 aa    -0.495825E-01   -0.357071E-01     1.37445    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64942979     iterations=    17 aa     0.987004       -0.399312        0.720501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43362068     iterations=    12 aa    -0.518681E-01    0.257738E-01   -0.795548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61597076     iterations=    13 aa     -1.26025        -2.28859        -1.17347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08972909     iterations=    10 aa      1.79658        -1.48313         1.36145    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08972909     iterations=    18 aa    -0.906326        0.982125         1.77416    
guidesymopt> BEST orientation guidesym value     -20.64942979     for aa     0.9870035940       -0.3993124756        0.7205005093     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3985979     RMS=    0.7146892938E-02
guidesymcheck> mean and sd:         0.5181876934        0.4096229480 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        2.0505285679        2.0505285679       -3.6636110986
guidesymcheck> mean and sd:         0.4903505472        0.3321136264 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.6317129160        2.0474557051       -3.2131418638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78276 E=    -119.832886241119     steps=  130 RMS= 0.77084E-02 Markov E=    -120.398597941977     t=     4626.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78277 E=    -119.853985560119     steps=  137 RMS= 0.72969E-02 Markov E=    -120.398597941977     t=     4626.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78278 E=    -119.780433927200     steps=  161 RMS= 0.65294E-02 Markov E=    -120.398597941977     t=     4626.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78279 E=    -120.815730731149     steps=  101 RMS= 0.78393E-02 Markov E=    -120.398597941977     t=     4626.7
guidesymopt> initial guidesym value for identity orientation=    -20.40109904    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40279062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.40279062     iterations=    20 aa     0.749418E-02    0.924243E-02    -1.52818    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02081211     iterations=     8 aa     -1.70738        0.560931       -0.958162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24751676     iterations=    14 aa     -2.16367       -0.419204       -0.196144    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52711277     iterations=    20 aa      2.43065       -0.115171        0.743067    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87139962     iterations=     7 aa    -0.303581        -1.97871        0.186508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41381035     iterations=     7 aa     0.406109         2.04637        -1.40849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39446339     iterations=     8 aa     0.577496       -0.971207         2.26635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16374618     iterations=    22 aa     -1.30346       -0.579231       -0.191315    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37841598     iterations=    12 aa     -2.07502       -0.121625        -2.10248    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65177761     iterations=    23 aa      1.04890       -0.277171        0.920576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19418054     iterations=    13 aa     0.400823        -1.28984         2.41807    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.65177761     iterations=    16 aa     -1.59322       -0.937734        -3.10239    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02081211     iterations=    15 aa      1.47267       -0.111661       -0.669979    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39446339     iterations=    26 aa    -0.353502       -0.817897        0.539054    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24751676     iterations=     7 aa     0.871511        0.364599        0.549894E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65177761     iterations=    20 aa      1.20515         2.21011        -1.39349    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40279062     iterations=    19 aa    -0.113373E-01    0.597830E-02     2.00548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39446339     iterations=    11 aa     -2.46921         1.59730         1.37299    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52711277     iterations=    10 aa     0.861798        0.897593        -2.80213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40279062     iterations=    14 aa    -0.970269        -2.97755       -0.653558E-02
guidesymopt> BEST orientation guidesym value     -20.65177761     for aa      1.048901569       -0.2771713217        0.9205759879     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8157307     RMS=    0.7839273477E-02
guidesymcheck> mean and sd:         0.5201988068        0.4094243713 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5022778491        0.4056390075 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.3078541020        2.9069943243       -3.4837873609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78280 E=    -120.808604480345     steps=   75 RMS= 0.74563E-02 Markov E=    -120.815730731149     t=     4626.8
guidesymopt> initial guidesym value for identity orientation=    -20.44479201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44492694    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70386698     iterations=    17 aa      1.07229       -0.225362         1.01157    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53901095     iterations=    11 aa    -0.905043        0.366192E-01     1.41915    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44492694     iterations=     9 aa     -2.02552        -2.39807       -0.515972E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53901095     iterations=    11 aa     -1.09147        -2.40215        -1.07747    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20658803     iterations=     8 aa     -1.28660       -0.957751E-02    0.147129    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55588046     iterations=     9 aa     -1.74922       -0.571202        0.714724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20658803     iterations=     8 aa     -1.28682       -0.252041E-01    0.167961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10033426     iterations=    11 aa     0.605343       -0.167306        -1.44515    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.70386698     iterations=    35 aa     -1.10794        -1.12195        -2.74194    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04140148     iterations=    11 aa    -0.988020E-01   -0.636720        -1.36089    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08480848     iterations=    12 aa     0.869596E-01    0.760953        0.168078    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44492694     iterations=     9 aa     0.219030E-02    0.151096E-02   -0.785298    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70386698     iterations=    15 aa     0.304127        -1.04522       -0.942076    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08480848     iterations=    11 aa     -2.65398       -0.439059        -1.01044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.64675396     iterations=     9 aa     -1.12787        -1.90911        0.350170    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70386698     iterations=    21 aa      1.17915        0.186842         1.65674    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44492694     iterations=    12 aa     0.232183E-02    0.135819E-02   -0.934481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05009270     iterations=    10 aa      1.64434       -0.678292        -2.16209    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05009270     iterations=     8 aa     -1.72778       -0.701817       -0.812793    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04304049     iterations=    11 aa      1.46881       -0.329287       -0.900811    
guidesymopt> BEST orientation guidesym value     -20.70386698     for aa      1.072293831       -0.2253617640         1.011567040     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8086045     RMS=    0.7456297389E-02
guidesymcheck> mean and sd:         0.5148842791        0.4127567589 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4955750417        0.3992207493 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.1676273906        2.7514753596       -3.3894567191
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78281 E=    -120.057040805569     steps=  105 RMS= 0.63479E-02 Markov E=    -120.808604480345     t=     4626.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78282 E=    -119.871059753153     steps=  101 RMS= 0.60166E-02 Markov E=    -120.808604480345     t=     4626.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78283 E=    -120.700490245702     steps=   88 RMS= 0.69642E-02 Markov E=    -120.808604480345     t=     4627.0
guidesymopt> initial guidesym value for identity orientation=    -19.95304625    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.17478060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81703126     iterations=    10 aa     0.451792        0.437131         2.78438    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.22548451     iterations=    14 aa      2.41039        -1.76788         1.47902    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19899939     iterations=    13 aa    -0.957422        0.802570E-02     1.70767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10688131     iterations=    12 aa     0.288714        0.984593         1.55952    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54318273     iterations=    16 aa     0.216656         2.21355        -1.01721    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71590644     iterations=     7 aa      1.75734        0.600105        -1.53849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03709885     iterations=    12 aa    -0.597731         1.47429        -2.35026    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.54318273     iterations=     8 aa     -1.67623         1.19650        0.241904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17478060     iterations=    12 aa    -0.287787        0.757144       -0.999742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17478060     iterations=    19 aa    -0.855518       -0.484101         2.24211    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.54304852     iterations=    10 aa     0.526729E-01    -2.90927        0.555468    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20894642     iterations=    10 aa     -1.01295       -0.106068        -1.19474    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03709885     iterations=     8 aa    -0.770172        -1.01004         1.25364    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81419687     iterations=     9 aa      1.90469        -1.54201         1.79237    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77871549     iterations=     8 aa    -0.756946        0.945644       -0.775093    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07579953     iterations=     8 aa    -0.103297       -0.161861        -2.77490    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81419687     iterations=     8 aa     -1.81627       -0.731694       -0.807619    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.54304852     iterations=    10 aa     0.311259        -2.92223        0.582475    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86834001     iterations=    14 aa     -1.81906         1.53273         1.05809    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22548451     iterations=    10 aa     0.398334        0.878260        0.780672    
guidesymopt> BEST orientation guidesym value     -20.54318273     for aa     0.2166556350         2.213548949        -1.017209271     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7004902     RMS=    0.6964151695E-02
guidesymcheck> mean and sd:         0.4548186052        0.3255132234 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4713954431        0.3513820882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.6668795862        2.2619302409       -3.2275583382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78284 E=    -120.433877785443     steps=   64 RMS= 0.59524E-02 Markov E=    -120.700490245702     t=     4627.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78285 E=    -119.850321353200     steps=   96 RMS= 0.72849E-02 Markov E=    -120.700490245702     t=     4627.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78286 E=    -119.433130249342     steps=  182 RMS= 0.65207E-02 Markov E=    -120.700490245702     t=     4627.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78287 E=    -120.840110389414     steps=   92 RMS= 0.67100E-02 Markov E=    -120.700490245702     t=     4627.2
guidesymopt> initial guidesym value for identity orientation=    -19.91117201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76779997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15435743     iterations=     9 aa     -1.02145       -0.808239        0.898324    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07917029     iterations=    11 aa     -1.97714       -0.529874         1.19108    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16073408     iterations=    12 aa     -2.09562         1.30311        -1.36565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94780270     iterations=    13 aa    -0.675682        0.529369       -0.470956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16073408     iterations=    13 aa     0.798415        -2.31050         1.33561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26952340     iterations=    15 aa     0.916585E-01    0.931427        -1.40522    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94780270     iterations=    10 aa    -0.800946        0.286063        0.132691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26952340     iterations=    17 aa      2.16592       -0.903832        0.531806    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.76779997     iterations=     7 aa    -0.101632        -1.20466        -1.53263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60255652     iterations=    10 aa     0.517390       -0.358483        -2.73514    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83885266     iterations=     9 aa     -1.51306        0.947181         2.02133    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.90552286     iterations=    12 aa     -2.12135        -2.30742       -0.279427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90552286     iterations=    18 aa    -0.203330       -0.826933E-01     2.19376    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96523536     iterations=    11 aa     0.500024E-01   -0.106046E-01   -0.616480    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82669519     iterations=     6 aa      2.25824       -0.514047       -0.569882    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91165700     iterations=    12 aa     0.142772         2.66223       -0.605193    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96523536     iterations=     7 aa     0.374093E-01    0.402832E-01     1.44578    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.83472307     iterations=    11 aa     -2.47652       -0.216970       -0.971217    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.60255652     iterations=     5 aa    -0.469105        -2.71301        0.355835    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26952340     iterations=    16 aa      2.51275        0.690285         1.09884    
guidesymopt> BEST orientation guidesym value     -20.76779997     for aa    -0.1016317824        -1.204661397        -1.532632799     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8401104     RMS=    0.6710042805E-02
guidesymcheck> mean and sd:         0.4155778335        0.3199334446 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4369036878        0.3509949098 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78288 E=    -120.794920969057     steps=   65 RMS= 0.66760E-02 Markov E=    -120.840110389414     t=     4627.3
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.82081755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63248878    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92710771     iterations=     8 aa     -1.64542         1.64894       -0.181588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.58836976     iterations=     5 aa     0.598820         1.69161        0.690290    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63248878     iterations=    11 aa     -1.14338         1.73075       -0.225452    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63248878     iterations=    11 aa      1.19579        0.286877E-01     1.47764    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79271769     iterations=    13 aa    -0.961706        0.773407        0.723985    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89307224     iterations=    11 aa      2.11893        -2.07559        0.250293E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80408219     iterations=     9 aa      1.05861        -1.43704         1.06308    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61019909     iterations=    10 aa     -1.48200       -0.742520        0.417835    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17931309     iterations=    21 aa     -1.13797        -1.80273        0.379315    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23044119     iterations=    10 aa     -1.84292        -2.01393        -1.24079    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07480385     iterations=     7 aa      1.49296         2.19183        -1.18459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23044119     iterations=    11 aa    -0.589062        0.634100        0.169056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98714536     iterations=    10 aa    -0.488915        0.928323         1.89288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.88440598     iterations=    14 aa     -2.54223        -1.75631        0.581385E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03156616     iterations=    13 aa     0.299643        -1.36875        -1.23559    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06658296     iterations=    15 aa     0.519031         2.17358         1.52122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23044119     iterations=     9 aa     -1.05227       -0.704247         2.73853    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65673432     iterations=     8 aa    -0.198713        -2.07733         1.32089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88440598     iterations=    11 aa     0.628890E-01    0.117387E-01    0.428213    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17931309     iterations=    13 aa     -2.19635        0.978391        -1.22195    
guidesymopt> BEST orientation guidesym value     -20.63248878     for aa     -1.143377157         1.730746606       -0.2254524610     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7949210     RMS=    0.6675953077E-02
guidesymcheck> mean and sd:         0.4937529644        0.4393672988 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        2.1362107446        2.1362107446       -3.7058178384
guidesymcheck> mean and sd:         0.4527009444        0.3634811739 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78289 E=    -119.162644400335     steps=  101 RMS= 0.77436E-02 Markov E=    -120.794920969057     t=     4627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78290 E=    -120.795039953557     steps=   67 RMS= 0.70718E-02 Markov E=    -120.794920969057     t=     4627.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78291 E=    -119.268710683451     steps=  136 RMS= 0.74783E-02 Markov E=    -120.795039953557     t=     4627.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78292 E=    -120.098042462293     steps=  111 RMS= 0.66375E-02 Markov E=    -120.795039953557     t=     4627.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78293 E=    -120.580765000779     steps=   88 RMS= 0.74333E-02 Markov E=    -120.795039953557     t=     4627.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78294 E=    -120.332900521229     steps=   74 RMS= 0.79381E-02 Markov E=    -120.795039953557     t=     4627.7
guidesymopt> initial guidesym value for identity orientation=    -20.14799574    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01607647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35194318     iterations=    28 aa     0.910998       -0.995310        -2.71653    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38011639     iterations=    28 aa     0.168807         2.58365       -0.915198    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35194318     iterations=    21 aa      1.01500       -0.547754        -2.14700    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01607647     iterations=    13 aa      1.26187        0.620396         2.19472    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38011639     iterations=    10 aa     0.592385       -0.513226       -0.203752    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29430716     iterations=    16 aa    -0.862169         2.88252       -0.151148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22850994     iterations=    13 aa      1.89638        -1.57137        0.265800E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.86614676     iterations=     8 aa     -1.21990       -0.577423         1.56718    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44107648     iterations=     6 aa     0.311047         2.35451        0.826391    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35194318     iterations=    23 aa     0.219916        -2.43281         1.00597    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01607647     iterations=    10 aa     0.817934       -0.728320        0.128662    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.01607647     iterations=    18 aa      1.04626       -0.413005        0.758210    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43485093     iterations=    15 aa    -0.706444       -0.675302       -0.269898    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01607647     iterations=    15 aa     0.886807       -0.649188        0.300269    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34621809     iterations=     8 aa      1.60064        -1.46209        -1.26165    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01607647     iterations=    22 aa     0.679272       -0.860285       -0.185525    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29430716     iterations=    16 aa     0.180095        0.425428E-01     1.69996    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.01607647     iterations=    12 aa     0.400741E-02    -1.19918        -1.36789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35194318     iterations=     6 aa     -1.22494        -1.87883        0.341719    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38011639     iterations=     8 aa     0.766671       -0.215344        0.630573    
guidesymopt> BEST orientation guidesym value     -21.01607647     for aa     0.8868071012       -0.6491875320        0.3002687408     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.3329005     RMS=    0.7938122751E-02
guidesymcheck> mean and sd:         0.4347401958        0.3456943347 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4421700606        0.3583654075 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78295 E=    -120.246435894322     steps=   68 RMS= 0.68137E-02 Markov E=    -120.332900521229     t=     4627.7
guidesymopt> initial guidesym value for identity orientation=    -19.83881354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45765465    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13321103     iterations=    10 aa      1.12107        0.187487       -0.835043    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67668888     iterations=    14 aa     -1.08632        -2.47249       -0.409565    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.45765465     iterations=    16 aa     0.755289       -0.756613        0.848919E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90621384     iterations=     8 aa    -0.784627       -0.683631E-01     1.57825    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.50553610     iterations=    14 aa    -0.820368         1.08191        -2.97404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91871595     iterations=     8 aa     0.920860         1.28860       -0.618836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45765465     iterations=    15 aa     -2.11392        -1.53333         1.53609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79687165     iterations=     9 aa     -1.82074        0.355589       -0.192797E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.86313342     iterations=    10 aa    -0.593652E-01    -2.14452         1.59720    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05246900     iterations=     7 aa     0.228455        0.111341         2.15988    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.50553610     iterations=    11 aa      2.08755        0.975592       -0.291793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10936961     iterations=     9 aa     -1.17113       -0.258009        0.465753E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.50553610     iterations=    11 aa     0.642369         2.27103        0.585613    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13321103     iterations=     8 aa     0.264368         1.15965         1.27165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05246900     iterations=     8 aa     0.201616       -0.625958E-01    0.657664    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67668888     iterations=    14 aa     -2.90949       -0.790006       -0.780657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94239912     iterations=    10 aa      2.30068       -0.124357        0.713738    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09540286     iterations=     8 aa     -1.09751       -0.585347         2.66147    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.50553610     iterations=     6 aa    -0.689142       -0.507192       -0.158544    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13321103     iterations=    10 aa     -1.28525        -1.60779        0.328915    
guidesymopt> BEST orientation guidesym value     -20.50553610     for aa     0.6423691578         2.271027825        0.5856126992     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2464359     RMS=    0.6813668452E-02
guidesymcheck> mean and sd:         0.4808460896        0.4083221070 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4773499057        0.4122570214 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78296 E=    -119.970357751314     steps=   63 RMS= 0.77499E-02 Markov E=    -120.246435894322     t=     4627.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78297 E=    -120.106532078436     steps=   63 RMS= 0.48944E-02 Markov E=    -120.246435894322     t=     4627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78298 E=    -120.080509137280     steps=   88 RMS= 0.77973E-02 Markov E=    -120.246435894322     t=     4627.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78299 E=    -119.771901287309     steps=   92 RMS= 0.76927E-02 Markov E=    -120.246435894322     t=     4628.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78300 E=    -119.925200848171     steps=   83 RMS= 0.75345E-02 Markov E=    -120.246435894322     t=     4628.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78301 E=    -120.119632792386     steps=   99 RMS= 0.47746E-02 Markov E=    -120.246435894322     t=     4628.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78302 E=    -120.035212775944     steps=  110 RMS= 0.76994E-02 Markov E=    -120.246435894322     t=     4628.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78303 E=    -120.303592482958     steps=   61 RMS= 0.49220E-02 Markov E=    -120.246435894322     t=     4628.2
guidesymopt> initial guidesym value for identity orientation=    -19.99328993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46891759    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68892811     iterations=     7 aa     0.539664         1.61999        -2.40829    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09681607     iterations=    12 aa     -1.52283        -1.36451        0.160374    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.90674580     iterations=    10 aa     0.873524        -2.09761       -0.593950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.62720413     iterations=    13 aa      1.17766       -0.555214       -0.518614    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62762303     iterations=     8 aa    -0.474354       -0.722375        0.507477    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11421623     iterations=    14 aa     0.169511E-01   -0.240412        -1.57051    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12707171     iterations=     9 aa     -1.22214       -0.307118        0.669349E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75063371     iterations=     8 aa      1.26527         1.11689       -0.421928E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76687568     iterations=    10 aa     -1.18494        -1.09630        -1.74802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.49268045     iterations=    13 aa     -1.36875        0.195508         2.19054    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.75063371     iterations=     9 aa      1.84196       -0.139030        -1.20886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23813532     iterations=    27 aa     -3.47906        0.279076         1.52487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.81446963     iterations=    21 aa      1.32654        0.273576       -0.298650    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46891759     iterations=    12 aa     0.655353       -0.819578       -0.112949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12707171     iterations=     7 aa    -0.752563        -1.15998         1.34442    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.00543759     iterations=     7 aa      1.10202        0.306188        -1.65594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46891759     iterations=    16 aa    -0.449653        -1.18805        -1.95596    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04042452     iterations=    11 aa     -1.09481       -0.449488         2.46973    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.68892811     iterations=    15 aa     -1.04392        0.650042       -0.208107    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12707171     iterations=     9 aa    -0.409095         2.46478         1.81975    
guidesymopt> BEST orientation guidesym value     -20.62762303     for aa    -0.4743543944       -0.7223747185        0.5074765423     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3035925     RMS=    0.4921961850E-02
guidesymcheck> mean and sd:         0.4626428999        0.3951380135 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.6719495839        1.6719495839       -3.4189975564
guidesymcheck> mean and sd:         0.4830560322        0.4103290994 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78304 E=    -119.879896748406     steps=   65 RMS= 0.68285E-02 Markov E=    -120.303592482958     t=     4628.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78305 E=    -119.810245769205     steps=   82 RMS= 0.71327E-02 Markov E=    -120.303592482958     t=     4628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78306 E=    -119.306468343495     steps=  112 RMS= 0.68063E-02 Markov E=    -120.303592482958     t=     4628.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78307 E=    -120.320841681462     steps=  151 RMS= 0.73064E-02 Markov E=    -120.303592482958     t=     4628.4
guidesymopt> initial guidesym value for identity orientation=    -19.92205371    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27797927    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03993406     iterations=    10 aa     -1.91182        0.931522         1.89330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06891586     iterations=    13 aa      2.30531        0.756434         1.44445    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08222943     iterations=    15 aa     -1.17277         2.05399        -1.80149    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.27797927     iterations=    15 aa    -0.369828       -0.895058         1.05319    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25738746     iterations=    18 aa     0.909676       -0.983230        -2.48124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26547838     iterations=    12 aa     0.990426       -0.252149         1.15436    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25738746     iterations=    16 aa     0.824948E-01    -2.41961         1.10894    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08222943     iterations=    10 aa     -1.21113        -1.44685        0.687348    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03993406     iterations=    21 aa     0.883703E-01    -1.49428        0.474276    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77876223     iterations=     6 aa      2.65933        0.433023       -0.821460    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25738746     iterations=    12 aa     -2.24418        0.607213       -0.909435    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25738746     iterations=     9 aa     -2.15656       -0.419228       -0.424067    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.27797927     iterations=    33 aa    -0.907289E-01    -1.03578         1.60866    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.27797927     iterations=    33 aa      1.22650         1.89215        0.420379    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89890105     iterations=     9 aa     0.559193         1.82057         2.24351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26547838     iterations=    16 aa     -2.12679        -1.81920         1.45727    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20805580     iterations=    13 aa     -2.08804        -2.20457        0.197043    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.27797927     iterations=     7 aa    -0.961821        0.673871        -2.22675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25738746     iterations=    12 aa     -2.21028       -0.185761       -0.544056    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26547838     iterations=    27 aa     -1.65912         1.42601        0.190638    
guidesymopt> BEST orientation guidesym value     -20.27797927     for aa    -0.9618208870        0.6738710257        -2.226750429     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3208417     RMS=    0.7306407810E-02
guidesymcheck> mean and sd:         0.5129037408        0.3559019454 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      48        1.8148525865        1.8148525865       -3.0027804280
guidesymcheck> mean and sd:         0.5412413731        0.3829642751 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78308 E=    -119.916433227081     steps=  105 RMS= 0.72324E-02 Markov E=    -120.320841681462     t=     4628.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78309 E=    -119.263235501627     steps=   85 RMS= 0.79168E-02 Markov E=    -120.320841681462     t=     4628.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78310 E=    -120.318409856342     steps=   67 RMS= 0.67396E-02 Markov E=    -120.320841681462     t=     4628.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78311 E=    -119.108419200657     steps=   86 RMS= 0.75391E-02 Markov E=    -120.318409856342     t=     4628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78312 E=    -119.904853502126     steps=   88 RMS= 0.71486E-02 Markov E=    -120.318409856342     t=     4628.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78313 E=    -120.472164815823     steps=  106 RMS= 0.73743E-02 Markov E=    -120.318409856342     t=     4628.8
guidesymopt> initial guidesym value for identity orientation=    -19.76031948    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.88517765    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.23036023     iterations=    19 aa    -0.348600         1.10268         2.26467    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09848880     iterations=     9 aa      2.30557       -0.118590        0.573126    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86068529     iterations=     6 aa     0.434659        0.211902         1.16116    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.77837987     iterations=     9 aa     0.425023         1.76624        -2.16744    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.77944610     iterations=     7 aa      1.68081       -0.744409       -0.672361    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.23036023     iterations=    36 aa     0.263586        0.925608         1.21277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.78997920     iterations=     7 aa     0.482874        0.722615         2.88481    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19954083     iterations=     9 aa      2.10455        -1.56775        -1.23677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06609841     iterations=    17 aa    -0.109670         2.25787       -0.933043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.77944610     iterations=    12 aa     -1.33244        0.326393       -0.496744    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17704291     iterations=    17 aa    -0.100602        -2.48995       -0.725619    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.23544978     iterations=    17 aa      1.94344         1.01840       -0.437034    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17704291     iterations=    38 aa    -0.701143        0.376717        0.632380    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17704291     iterations=    13 aa    -0.571555        0.534543        0.141692    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.23544978     iterations=    10 aa    -0.217887       -0.994734        0.897922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85908766     iterations=     8 aa      1.34441       -0.490095       -0.505605    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01089082     iterations=     6 aa      1.33671         1.48479       -0.727870    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.23544978     iterations=    16 aa    -0.122692         2.29105        0.843163    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23036023     iterations=    15 aa     -2.35102        0.548844       -0.889704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23036023     iterations=    12 aa    -0.654725         1.10896         2.65391    
guidesymopt> BEST orientation guidesym value     -20.23544978     for aa    -0.2178869616       -0.9947338781        0.8979221442     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4721648     RMS=    0.7374345691E-02
guidesymcheck> mean and sd:         0.5080286084        0.3689950447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.8629863165        1.8629863165       -3.3056219485
guidesymcheck> mean and sd:         0.5444510640        0.4511719776 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.9154309018        1.9943371120       -3.5345172503
      63        2.5877502002        3.3139590400       -3.1719453285
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78314 E=     -119.9816242128 steps=   75 RMS= 0.76447E-02                               t=     4628.9
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78315 E=     -119.3920804023 steps=   65 RMS= 0.64225E-02                               t=     4628.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78316 E=    -119.477500610702     steps=  165 RMS= 0.48776E-02 Markov E=    -120.472164815823     t=     4629.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78317 E=    -120.365176921013     steps=   74 RMS= 0.68448E-02 Markov E=    -120.472164815823     t=     4629.1
guidesymopt> initial guidesym value for identity orientation=    -19.89904374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00465340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96432029     iterations=    10 aa     0.546077       -0.495780       -0.187143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.62389847     iterations=     9 aa      1.47450         1.42695        -1.68994    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.13149232     iterations=     7 aa     -2.28810        0.890531       -0.983816    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91036018     iterations=     8 aa      2.23695        0.700663         1.48911    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74254269     iterations=    13 aa     -2.62448        0.145004        -1.35220    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.35090529     iterations=     7 aa     -1.12154        0.636394        -2.42753    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.35090529     iterations=     8 aa    -0.682215       -0.670713       -0.103640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79382104     iterations=    12 aa      1.93141        0.147963        0.777268    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.35090529     iterations=     9 aa     -1.17176         2.25117         1.23401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10789777     iterations=    16 aa      1.65973        -1.64104        0.114496    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13152927     iterations=     7 aa    -0.910207       -0.958734        -2.55263    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.35090529     iterations=    11 aa    -0.228271       -0.969047        0.931796    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13152927     iterations=    24 aa     -2.43044       -0.371157         1.09893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92296264     iterations=     9 aa      1.73513         1.15912        -1.04918    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.35090529     iterations=    22 aa    -0.839289       -0.487207       -0.566116    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.54589256     iterations=    11 aa     -2.13230        0.409470        -1.59626    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.35090529     iterations=    10 aa     0.600677        -1.07576         2.25401    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.96248810     iterations=    10 aa     -1.88250       -0.699790        0.610799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.72383407     iterations=    10 aa      2.73289        0.829092       -0.807359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.62612541     iterations=    11 aa    -0.883151        -1.34520        -1.05984    
guidesymopt> BEST orientation guidesym value     -20.35090529     for aa    -0.2282707637       -0.9690466387        0.9317957162     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3651769     RMS=    0.6844844022E-02
guidesymcheck> mean and sd:         0.5182787575        0.4447346361 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      21        2.0302974872        2.0302974872       -3.5086216017
      63        2.2764586114        2.2764586114       -3.3704155414
guidesymcheck> suggest replacing atom       63 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78318 E=     -120.4442810539 steps=   74 RMS= 0.66995E-02                               t=     4629.1
guidesymcheck> suggest replacing atom       21 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78319 E=     -120.2281049367 steps=   48 RMS= 0.75731E-02                               t=     4629.2
guidesymcheck> mean and sd:         0.4783439380        0.3667922165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.9511084214        2.1517522586       -3.4797360489
guidesymcheck> new minimum improves the energy from     -120.3651769     to     -120.4442811    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78320 E=    -119.654988885279     steps=  111 RMS= 0.69690E-02 Markov E=    -120.444281053905     t=     4629.2
guidesymopt> initial guidesym value for identity orientation=    -19.95006740    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21975016    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11956507     iterations=    12 aa     -2.17235         1.05341        0.126579    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.21975016     iterations=     9 aa     0.735837        -2.20030       -0.379781    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.26804747     iterations=    20 aa     0.463835        0.813057        0.393763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.85762350     iterations=    11 aa     -1.44139        -1.65747         1.16867    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05165136     iterations=     9 aa      1.41991        -2.80036        0.152577    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.26804747     iterations=    15 aa     0.922451        0.301844       -0.968031    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70362242     iterations=    18 aa      1.07244         1.88553         1.05473    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97499756     iterations=     8 aa      1.31251       -0.823765         2.05418    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25721780     iterations=    11 aa    -0.827322        0.845750E-01     1.05777    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.26804747     iterations=    12 aa      1.05182       -0.443322E-01    -1.62111    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.26804747     iterations=     8 aa     -1.13506        -1.90858        0.215066    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89854748     iterations=    10 aa    -0.201845        -2.17072        0.194794    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25721780     iterations=    13 aa      2.39931        0.976457        0.936669    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.26804747     iterations=    21 aa     0.331189        0.890652        0.694079    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.93214041     iterations=     9 aa    -0.959590        0.800374       -0.362524    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.26804747     iterations=    15 aa    -0.415667         1.05460         2.02155    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05165136     iterations=    25 aa     0.100839       -0.458601E-01    -1.75180    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.26804747     iterations=    18 aa    -0.739481         1.02063         2.45721    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91598609     iterations=    10 aa     0.177157E-01    -1.44150       -0.303283    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.89854748     iterations=    11 aa    -0.680178        0.876171         1.68310    
guidesymopt> BEST orientation guidesym value     -20.26804747     for aa    -0.4156667228         1.054602665         2.021551113     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.4442811     RMS=    0.6969005648E-02
guidesymcheck> mean and sd:         0.5278224611        0.3800059574 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0870467190        2.0870467190       -3.4987250430
guidesymcheck> mean and sd:         0.5085956073        0.3633213786 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.9939790107        2.7153830771       -3.3914917934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78321 E=    -118.120487731854     steps=  116 RMS= 0.61346E-02 Markov E=    -120.444281053905     t=     4629.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78322 E=    -119.799811702738     steps=   84 RMS= 0.59345E-02 Markov E=    -120.444281053905     t=     4629.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78323 E=    -120.165172462955     steps=   67 RMS= 0.71100E-02 Markov E=    -120.444281053905     t=     4629.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78324 E=    -119.650716310648     steps=   91 RMS= 0.68557E-02 Markov E=    -120.444281053905     t=     4629.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78325 E=    -120.399466799182     steps=  166 RMS= 0.52956E-02 Markov E=    -120.444281053905     t=     4629.6
guidesymopt> initial guidesym value for identity orientation=    -20.22804495    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46909378    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61299188     iterations=    11 aa      1.23430        0.325886         2.45753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51012775     iterations=     6 aa      2.30118        -1.35072        -1.13906    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.61299188     iterations=    10 aa     0.918153       -0.421514         1.23956    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28182320     iterations=    15 aa     -1.92024        -1.49173       -0.302245    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98976806     iterations=    12 aa    -0.471934         1.22732        0.514981    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61299188     iterations=    16 aa     0.234563       -0.917753       -0.401372    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.61299188     iterations=    18 aa     -2.48475        0.879512E-02     1.12527    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14891298     iterations=     9 aa    -0.863927E-02    -2.13701        -1.93628    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52840656     iterations=    14 aa    -0.907978         2.05127       -0.436547    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51012775     iterations=    10 aa    -0.101460       -0.907049         1.34407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14891298     iterations=    27 aa     0.671297        -1.77323        -1.48550    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51012775     iterations=    12 aa    -0.922991        0.719996        -2.58473    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58615770     iterations=    13 aa    -0.271113         1.00188       -0.678810    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24245343     iterations=     7 aa     0.878360         1.38213       -0.716336    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46909378     iterations=     9 aa     -2.39877         1.69492         1.67846    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.61299188     iterations=     9 aa    -0.618037       -0.937981        -1.91732    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11767362     iterations=     9 aa     -2.65263       -0.874627        -1.21082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38883468     iterations=    16 aa     -1.40633        -1.81686        0.542806    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15326364     iterations=     9 aa    -0.794869E-01     1.43340         1.12878    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05732573     iterations=    11 aa    -0.567829         1.96108        -2.16888    
guidesymopt> BEST orientation guidesym value     -20.61299188     for aa     0.9181532818       -0.4215139419         1.239563945     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.3994668     RMS=    0.5295596242E-02
guidesymcheck> mean and sd:         0.4939611624        0.4359885137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.7616935232        2.7616935232       -3.5524152309
guidesymcheck> mean and sd:         0.5063860815        0.4078020005 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.7782848182        2.1838079747       -3.4835972451
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78326 E=    -119.574090765468     steps=   74 RMS= 0.76527E-02 Markov E=    -120.399466799182     t=     4629.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78327 E=    -118.467457618360     steps=  120 RMS= 0.58595E-02 Markov E=    -120.399466799182     t=     4629.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78328 E=    -119.968914857943     steps=   86 RMS= 0.72037E-02 Markov E=    -120.399466799182     t=     4629.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78329 E=    -120.403781312507     steps=   95 RMS= 0.75066E-02 Markov E=    -120.399466799182     t=     4629.8
guidesymopt> initial guidesym value for identity orientation=    -20.06209480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75007624    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.69576674     iterations=    13 aa    -0.621243        0.662905        0.282948    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34098901     iterations=    11 aa    -0.419216         1.81253        -1.82796    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61391449     iterations=    13 aa    -0.985761       -0.845188        -2.44176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61391449     iterations=    14 aa    -0.926423       -0.870792        -2.36486    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69576674     iterations=    15 aa     -1.23836        -2.19872        -1.10121    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69576674     iterations=    16 aa    -0.740937        0.547437        0.620233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69576674     iterations=    17 aa    -0.920869        0.301287         1.21164    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06451367     iterations=     8 aa      1.56238       -0.452580E-01    -2.45323    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75007624     iterations=    18 aa      2.31425        0.261071       -0.688371    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43400296     iterations=    14 aa     -2.09138        0.280520        -2.28816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34098901     iterations=     6 aa     0.637273         2.03675         1.99816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.26095015     iterations=    14 aa     -2.05116        0.476723        -1.25977    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61391449     iterations=    14 aa      1.23480        0.297219         2.36084    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37409864     iterations=    11 aa     -1.75410        0.897514         1.98927    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62913004     iterations=     8 aa     0.815115       -0.549155        0.241868    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09389137     iterations=    10 aa      1.95315        0.228792       -0.296810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45326028     iterations=    16 aa     -2.69109         2.03216       -0.360745    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43400296     iterations=    13 aa    -0.598944         1.60216        0.770994    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23528212     iterations=    11 aa    -0.742825         1.91082         1.05926    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55792532     iterations=    15 aa      1.02782       -0.844131        -2.45873    
guidesymopt> BEST orientation guidesym value     -20.75007624     for aa     -1.043293193        0.4355632340        -2.122212095     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4037813     RMS=    0.7506640135E-02
guidesymcheck> mean and sd:         0.4601975343        0.3470297831 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.7164330547        1.7164330547       -3.0890805816
guidesymcheck> mean and sd:         0.4410480761        0.3118796202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4050023858        1.8819749697       -3.6018904903
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78330 E=    -120.482429577294     steps=   67 RMS= 0.78150E-02 Markov E=    -120.403781312507     t=     4629.9
guidesymopt> initial guidesym value for identity orientation=    -20.08112431    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72441647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40022711     iterations=    11 aa     0.313886         1.61721       -0.616461E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94584905     iterations=    13 aa     -2.40496       -0.682543        0.342774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28259551     iterations=    17 aa     -1.07832        -1.52610         1.76670    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40312928     iterations=     8 aa      1.75804        -1.05065         1.81776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69778285     iterations=    11 aa     -2.26495       -0.305529       -0.597999    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72441647     iterations=     8 aa      2.43688       -0.570632       -0.869687    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52049514     iterations=    12 aa     -2.79657        -1.19893       -0.502942    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21562905     iterations=    14 aa    -0.855680       -0.929616       -0.561256    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31427740     iterations=    12 aa      1.55238        -2.22290       -0.917849    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.72441647     iterations=     6 aa      2.21718        0.761689       -0.358299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56058051     iterations=    17 aa      3.53622       -0.750498        -1.08886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52049514     iterations=    10 aa     -3.17418       -0.808415E-02   -0.519035    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72441647     iterations=    19 aa     0.213240E-01     2.48522        0.834167    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07987769     iterations=    12 aa     0.824117         1.57455        -2.23141    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40022711     iterations=     9 aa     -2.00838        0.716257         1.93959    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72261477     iterations=    18 aa      2.37981         1.42528         1.35702    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.72441647     iterations=    15 aa    -0.296736       -0.810462         1.00079    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19961093     iterations=    13 aa    -0.759689        -1.01593         1.03610    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72441647     iterations=    19 aa      1.43524         1.83179        0.220598    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99167662     iterations=     8 aa      1.56806        0.509681       -0.246317    
guidesymopt> BEST orientation guidesym value     -20.72441647     for aa      2.436882149       -0.5706323606       -0.8696867551     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4824296     RMS=    0.7815023968E-02
guidesymcheck> mean and sd:         0.4539443931        0.3463956785 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5115904278        1.5115904278       -3.4240980526
guidesymcheck> mean and sd:         0.4695883068        0.3957046423 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      48        1.8266922689        2.9485433698       -3.7892638877
      29        2.0004902116        2.4313062699       -2.9470736093
guidesymcheck> suggest replacing atom       29 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78331 E=     -120.3502785987 steps=   63 RMS= 0.76866E-02                               t=     4630.0
guidesymcheck> suggest replacing atom       48 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78332 E=     -119.2521008410 steps=   83 RMS= 0.57960E-02                               t=     4630.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78333 E=    -119.241337723489     steps=   68 RMS= 0.57999E-02 Markov E=    -120.482429577294     t=     4630.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78334 E=    -119.006683261039     steps=  110 RMS= 0.78106E-02 Markov E=    -120.482429577294     t=     4630.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78335 E=    -120.496157902062     steps=   83 RMS= 0.73490E-02 Markov E=    -120.482429577294     t=     4630.2
guidesymopt> initial guidesym value for identity orientation=    -20.15640748    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15848027    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.13399218     iterations=    12 aa     0.505795        -2.09740        -1.09765    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57770723     iterations=    14 aa     -1.02305        -2.24780        -1.05380    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82383760     iterations=    14 aa     0.811319        -3.08558        -1.33346    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82383760     iterations=    18 aa    -0.355833E-01     2.48765        0.905918    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.82383760     iterations=     9 aa      1.51518        -2.52812        -1.32511    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15848027     iterations=     9 aa    -0.586956E-03   -0.129697E-01   -0.595958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66700249     iterations=     9 aa      1.00495        0.437342E-01     1.85999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66700249     iterations=    16 aa     -1.67751         1.56820        0.213263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18664526     iterations=     8 aa     0.991197        0.439621        0.778285E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.82383760     iterations=    24 aa    -0.831589       -0.246394       -0.677747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19847067     iterations=     8 aa    -0.982455         2.78938       -0.237663    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33162151     iterations=    10 aa      1.11592         2.55428       -0.638222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64389103     iterations=    13 aa     0.496930        -2.38098         1.10523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11006853     iterations=    14 aa     0.338566         1.34313        -2.50133    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23785183     iterations=     8 aa      1.60924       -0.361813        -1.87794    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11006853     iterations=    15 aa      1.49424         2.12467         1.39007    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45674558     iterations=    19 aa      1.34867         1.13639        -1.07142    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82383760     iterations=    11 aa    -0.693925         2.51939         1.09739    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15280937     iterations=    10 aa      2.25323       -0.991163        0.950348    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57770723     iterations=    10 aa     -1.00223        0.173469         1.45742    
guidesymopt> BEST orientation guidesym value     -20.82383760     for aa    -0.8315886470       -0.2463941722       -0.6777465664     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4961579     RMS=    0.7348993462E-02
guidesymcheck> mean and sd:         0.4544796084        0.3712764266 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4339691668        0.3324601463 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78336 E=    -118.591885914286     steps=   68 RMS= 0.78630E-02 Markov E=    -120.496157902062     t=     4630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78337 E=    -120.495076539345     steps=   58 RMS= 0.79322E-02 Markov E=    -120.496157902062     t=     4630.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78338 E=    -120.427241867653     steps=   84 RMS= 0.74102E-02 Markov E=    -120.495076539345     t=     4630.3
guidesymopt> initial guidesym value for identity orientation=    -19.80909468    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96978415    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56357576     iterations=    30 aa    -0.854351       -0.776343        -2.43499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51541606     iterations=     9 aa    -0.653374       -0.500971       -0.540882E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09091934     iterations=    12 aa      1.15116        0.740280       -0.587870    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00706383     iterations=    12 aa    -0.342339E-01   -0.378753         1.48866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51541606     iterations=    13 aa     0.349276         2.42346        0.744703    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14420511     iterations=    14 aa     -1.41391       -0.417258        0.681117    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56357576     iterations=    11 aa     0.391747       -0.767790       -0.364952E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02047551     iterations=     8 aa     -1.70658         1.52154        -1.54075    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94256741     iterations=    16 aa     -1.98239       -0.140139        -2.44319    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06571330     iterations=    10 aa      2.57415       -0.422267        -1.63205    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49412771     iterations=    13 aa      1.98999       -0.884748        0.621161    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98443181     iterations=    10 aa     -1.74783        -1.14346        0.623410    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09091934     iterations=    10 aa     0.845299         1.04589       -0.496017E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14330091     iterations=    12 aa    -0.251258       -0.567391        -2.04802    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00706383     iterations=    17 aa      2.85445        0.122662       -0.315689    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51541606     iterations=    12 aa    -0.829227        0.824245        -2.65478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02809648     iterations=     9 aa     0.535696E-01    -2.81580       -0.769338E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32809642     iterations=     7 aa      1.01129       -0.734593         2.92568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10440423     iterations=     6 aa    -0.100215        -3.13447        0.497523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51620054     iterations=    16 aa      1.02142       -0.723931        -2.35280    
guidesymopt> BEST orientation guidesym value     -20.56357576     for aa     0.3917469965       -0.7677902600       -0.3649521875E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4272419     RMS=    0.7410201007E-02
guidesymcheck> mean and sd:         0.4830287984        0.4009442569 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8226844874        1.8226844874       -3.5001726197
guidesymcheck> mean and sd:         0.5046804216        0.4323027108 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        1.8052841255        2.3743809012       -3.5395374235
      50        1.8703669259        2.9492199865       -3.5282690234
guidesymcheck> suggest replacing atom       50 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78339 E=     -119.6726607180 steps=  141 RMS= 0.73153E-02                               t=     4630.5
guidesymcheck> suggest replacing atom       42 with missing image for atom       50
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78340 E=     -120.2250748156 steps=   72 RMS= 0.60148E-02                               t=     4630.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78341 E=    -119.142541700230     steps=  107 RMS= 0.78519E-02 Markov E=    -120.427241867653     t=     4630.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78342 E=    -120.175118457863     steps=  120 RMS= 0.61937E-02 Markov E=    -120.427241867653     t=     4630.6
guidesymopt> initial guidesym value for identity orientation=    -19.68075665    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30707368    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.33477913     iterations=    30 aa    -0.304222         1.05707         2.04503    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21312693     iterations=    15 aa      1.61638        -1.27539        0.528737    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21309353     iterations=    13 aa     0.349968         2.43036        0.605285    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.33477913     iterations=     6 aa    -0.754462E-01     1.02323         1.67394    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33477913     iterations=     8 aa    -0.143025         1.03661         1.78874    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03777016     iterations=    19 aa     -1.47535       -0.491337        -2.03441    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27848987     iterations=     9 aa    -0.703861        0.590918        0.544780E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89433160     iterations=     9 aa      1.94992         2.10975       -0.847731E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97522827     iterations=    15 aa     0.178015E-01     1.48358        -2.12245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94074445     iterations=     9 aa    -0.199490         1.81756        -2.06135    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82399397     iterations=    11 aa     0.841511        0.985767        0.712097    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89544998     iterations=    13 aa     0.380748        -1.74574        0.816944    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27848987     iterations=    11 aa    -0.277517        0.923355        -1.02042    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21312693     iterations=    10 aa      1.14978        0.968332        -2.33193    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78817160     iterations=    14 aa      1.37846        -1.75278        -1.49143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.61413353     iterations=     9 aa     -1.21127        0.992367         1.13139    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06753746     iterations=    14 aa     0.477029       -0.829119        0.266395    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13864819     iterations=    19 aa     0.754399         2.38367       -0.646899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03777016     iterations=    15 aa      2.37118        0.344886        -1.68561    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04398896     iterations=    29 aa     0.136506        -2.02518         1.07573    
guidesymopt> BEST orientation guidesym value     -20.33477913     for aa    -0.1430248711         1.036609299         1.788735465     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1751185     RMS=    0.6193706639E-02
guidesymcheck> mean and sd:         0.5090041179        0.4171979707 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        1.8253377902        1.8253377902       -3.7685934518
guidesymcheck> mean and sd:         0.4878341027        0.3851129879 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.8546775167        3.5857422852       -3.3481193099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78343 E=    -119.815757023178     steps=   76 RMS= 0.50316E-02 Markov E=    -120.175118457863     t=     4630.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78344 E=    -119.005326821414     steps=  105 RMS= 0.64787E-02 Markov E=    -120.175118457863     t=     4630.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78345 E=    -120.161043348739     steps=   57 RMS= 0.75218E-02 Markov E=    -120.175118457863     t=     4630.8
guidesymopt> initial guidesym value for identity orientation=    -19.77093324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66899100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10335978     iterations=    11 aa     0.635093         1.12899        -1.81878    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15686499     iterations=    12 aa     -1.02676        -1.58030        0.273124    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15686499     iterations=     7 aa     0.488025         1.19926        0.668402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10006378     iterations=     9 aa     0.267746E-01   -0.313826         1.48980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06717143     iterations=     5 aa    -0.378103        -1.17440       -0.512813    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06248395     iterations=     6 aa     0.744402        -1.22737         1.20709    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21414941     iterations=    18 aa     -2.37477        0.943476        0.666032    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05295688     iterations=    13 aa     0.325579         2.10969         2.09293    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66899100     iterations=     8 aa     0.452827E-01     1.01194         1.42545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.59285002     iterations=    13 aa     0.134234         1.00168        0.134014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41004269     iterations=    16 aa     -1.01347       -0.196672       -0.716619    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63400179     iterations=    20 aa     0.954987        0.365945         1.88114    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22388532     iterations=    10 aa      1.44282         2.48678        0.848558    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15686499     iterations=    22 aa      1.06956        0.694385       -0.379199    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22388532     iterations=     7 aa    -0.350264        0.540600        -1.39386    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10335978     iterations=     9 aa      1.41979        -1.49050        0.302382    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41004269     iterations=    19 aa      2.22882       -0.517087       -0.915954    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08093459     iterations=    11 aa     0.809082         2.03663         1.86560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10006378     iterations=     9 aa      2.71039         1.00191       -0.218253    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72227772     iterations=    14 aa     -2.39356        0.599262       -0.649059E-01
guidesymopt> BEST orientation guidesym value     -20.66899100     for aa     -2.373394832        0.2094937255       -0.8812261062     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1610433     RMS=    0.7521838002E-02
guidesymcheck> mean and sd:         0.4665499584        0.4649546151 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.2214235393        2.2214235393       -3.4836713276
      48        2.3035257547        2.3035257547       -3.3125890908
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78346 E=     -119.1404151685 steps=   70 RMS= 0.75055E-02                               t=     4630.9
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78347 E=     -119.3287729065 steps=   78 RMS= 0.69987E-02                               t=     4630.9
guidesymcheck> mean and sd:         0.4448485136        0.3757406095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78348 E=    -119.156205415518     steps=  129 RMS= 0.77432E-02 Markov E=    -120.161043348739     t=     4631.0
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78349 E=    -119.365380754106     steps=  103 RMS= 0.44087E-02 Markov E=    -120.161043348739     t=     4631.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78350 E=    -120.118197510935     steps=   62 RMS= 0.76109E-02 Markov E=    -120.161043348739     t=     4631.1
guidesymopt> initial guidesym value for identity orientation=    -19.84368503    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61552206    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88167951     iterations=    10 aa     0.616671E-01   -0.182425E-01     1.08620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35894982     iterations=    15 aa     0.729206         2.09791        0.748062    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71301165     iterations=    19 aa     0.742252       -0.475715        0.143101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21680699     iterations=     9 aa     0.935724       -0.525615         1.07177    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17416069     iterations=     6 aa      1.05729        -2.67585        0.102100    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89360579     iterations=    10 aa    -0.936133        -1.14709        -1.17563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22649623     iterations=    30 aa     0.527551E-01     3.17947        0.931247    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90012360     iterations=     8 aa     0.107148E-01    -2.29029        0.148016    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.71301165     iterations=     8 aa     0.891864        0.834519         2.55347    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89360579     iterations=     9 aa      1.19394         1.45816        -1.01229    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22649623     iterations=    10 aa    -0.165652E-01    0.771561        -2.37907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35894982     iterations=    14 aa    -0.888386       -0.498795       -0.139810    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08802944     iterations=     9 aa     -1.08619         1.28389        -1.26779    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71301165     iterations=     9 aa    -0.722619        -1.07796        -2.74945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89360579     iterations=     8 aa      1.78951         1.00827        -1.49176    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35894982     iterations=    14 aa     -1.06370        0.675384        -2.06477    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71301165     iterations=     7 aa     0.211754       -0.928814        -1.30244    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94752330     iterations=    10 aa      2.42377        0.435850        -1.54216    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.06688349     iterations=    15 aa      1.00330         2.40637         1.69326    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17416069     iterations=     9 aa    -0.334822        0.930104E-01     2.35371    
guidesymopt> BEST orientation guidesym value     -20.71301165     for aa     0.7422524868       -0.4757151881        0.1431011041     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1181975     RMS=    0.7610862544E-02
guidesymcheck> mean and sd:         0.4622556683        0.4134154000 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.7883173895        1.7883173895       -2.8583160455
guidesymcheck> mean and sd:         0.4394930740        0.3651444781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78351 E=    -120.110448944639     steps=   87 RMS= 0.56652E-02 Markov E=    -120.118197510935     t=     4631.2
guidesymopt> initial guidesym value for identity orientation=    -19.80696969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24560934    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.63948786     iterations=    11 aa     -2.14021         1.35156       -0.490426    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15461509     iterations=    15 aa     -1.86251       -0.483150       -0.701546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86161801     iterations=     9 aa     0.114579        0.311465E-01     1.66522    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.55333287     iterations=     8 aa     -1.14657         1.00300         2.99771    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84004232     iterations=    14 aa     -1.53069         1.10828         1.27756    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86161801     iterations=     9 aa     -3.00518        0.485321        0.637433E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80492592     iterations=     8 aa     0.823521       -0.602606       -0.587144    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83157984     iterations=    14 aa      1.14807         1.28290        -1.14149    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.61797391     iterations=     9 aa      1.17779        -2.32633        0.375439    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13424518     iterations=     7 aa    -0.871567         2.34451       -0.735478E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84004232     iterations=    10 aa      1.08336        -1.10307         1.16193    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.57095800     iterations=    15 aa    -0.127450        -1.05465        -1.97148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90821712     iterations=    11 aa      1.81803       -0.264715        0.531068    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24560934     iterations=    21 aa     -1.04416        0.850855        -2.27946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88418833     iterations=    11 aa     0.494349         1.93900        0.950650E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90347109     iterations=     5 aa     -1.14930       -0.156902         1.13499    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03279743     iterations=     8 aa      1.94992        -1.75286       -0.261373    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85674831     iterations=     8 aa    -0.443999       -0.839846E-01    -3.01220    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90821712     iterations=     8 aa    -0.710195         1.19418       -0.866540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13424518     iterations=     9 aa     -2.40012         1.00852        0.576156    
guidesymopt> BEST orientation guidesym value     -20.57095800     for aa    -0.1274499488        -1.054645992        -1.971477396     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1104489     RMS=    0.5665218432E-02
guidesymcheck> mean and sd:         0.4949608642        0.4720259746 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.9713712246        1.9713712246       -3.9488640905
guidesymcheck> mean and sd:         0.4618244138        0.4002666895 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78352 E=    -119.633131100253     steps=  115 RMS= 0.77099E-02 Markov E=    -120.110448944639     t=     4631.3
guidesymopt> initial guidesym value for identity orientation=    -19.86962189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57679215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33620128     iterations=    11 aa     -1.23661       -0.183599         1.63574    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57679215     iterations=    21 aa     -2.41051        0.917744        -1.06619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84851753     iterations=     9 aa     -1.40968        0.743837         1.96388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24467482     iterations=     9 aa     0.671341       -0.644068        0.539316    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24467482     iterations=    12 aa    -0.671701       -0.918105        -2.09824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05833148     iterations=    12 aa     -2.02378         1.44608         1.58954    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33168030     iterations=     8 aa      2.31644        -1.06683        -1.04683    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24467482     iterations=    10 aa     -1.05015         1.96007       -0.260367E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46078259     iterations=    12 aa     -1.89011        -1.89921         1.30083    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89678241     iterations=    15 aa      1.00123         1.39446        -1.26088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24467482     iterations=    14 aa    -0.351028       -0.972716        -1.58823    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86726737     iterations=     7 aa     0.118649        0.936574       -0.615831E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33620128     iterations=    10 aa     -1.18434        0.653039E-01     1.28405    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.57679215     iterations=    10 aa    -0.826842        0.951851         2.76260    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46078259     iterations=    16 aa    -0.302526         2.36827       -0.882564    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04339022     iterations=     6 aa    -0.109356       -0.127371         1.81775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.97714294     iterations=     7 aa      1.99090        0.526496        -1.50293    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98755220     iterations=     8 aa      1.73802       -0.107544       -0.691917    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93469934     iterations=     6 aa     0.523496         2.08065        -1.51967    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93469934     iterations=     8 aa     -1.92772       -0.130421E-01    0.941233    
guidesymopt> BEST orientation guidesym value     -20.57679215     for aa     -2.410512190        0.9177439060        -1.066193363     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6331311     RMS=    0.7709933935E-02
guidesymcheck> mean and sd:         0.4715617877        0.3551409223 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.5807933906        1.5807933906       -3.7165930472
guidesymcheck> mean and sd:         0.4631596247        0.3498125598 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.5197174857        3.1005108763       -3.7165930472
      48        1.5991828075        2.5981593962       -3.4442184736
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78353 E=     -118.7107839095 steps=  106 RMS= 0.56851E-02                               t=     4631.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78354 E=     -119.3874524016 steps=  122 RMS= 0.53152E-02                               t=     4631.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78355 E=    -119.692548268073     steps=   78 RMS= 0.77651E-02 Markov E=    -119.633131100253     t=     4631.5
guidesymopt> initial guidesym value for identity orientation=    -20.22358071    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61297097    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53414132     iterations=    13 aa     -2.24225       -0.467269        -2.12114    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23831390     iterations=    14 aa     -2.32687         1.22704       -0.317285    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36879182     iterations=     7 aa      1.48310       -0.881908       -0.852933    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57781451     iterations=     7 aa    -0.475091         2.13453       -0.605995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57781451     iterations=    11 aa     -1.04289        -1.05835        -2.66147    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61297097     iterations=    14 aa    -0.872462       -0.352742       -0.506990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52647166     iterations=    10 aa     0.853515        0.558596         2.39084    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.61297097     iterations=     9 aa    -0.997517        0.666700        -2.26713    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53126513     iterations=    14 aa     -2.10711        -2.40181       -0.271983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39967854     iterations=    11 aa     0.289773        0.282351       -0.708290E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19535126     iterations=    19 aa      1.57735         1.04049       -0.515360    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48845388     iterations=    11 aa     0.952484        0.453798        -1.34960    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24084514     iterations=    13 aa    -0.182051        -2.08781        -1.54372    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36879182     iterations=    12 aa    -0.975779        -1.36552         1.45021    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.61297097     iterations=    10 aa     0.515008         2.26161        0.739864    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29390307     iterations=    21 aa     -1.25085        0.393928         2.41040    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39552001     iterations=    10 aa    -0.613476         1.15513       -0.450281    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38010079     iterations=     8 aa      2.53027       -0.163674E-01    -1.96784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37313982     iterations=    11 aa     -1.49880        0.757057       -0.571897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48802057     iterations=    15 aa      1.81832        -1.18840        0.529152    
guidesymopt> BEST orientation guidesym value     -20.61297097     for aa    -0.9975172636        0.6667001885        -2.267130433     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6925483     RMS=    0.7765107582E-02
guidesymcheck> mean and sd:         0.5340095318        0.4745792854 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.1888021293        3.1888021293       -3.1482833823
guidesymcheck> mean and sd:         0.4822586748        0.3676100840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.4746604398        2.7680069049       -3.2447708224
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78356 E=    -119.038252218401     steps=  128 RMS= 0.68403E-02 Markov E=    -119.692548268073     t=     4631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78357 E=    -119.292009050845     steps=   90 RMS= 0.69943E-02 Markov E=    -119.692548268073     t=     4631.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78358 E=    -118.878106148357     steps=   65 RMS= 0.68529E-02 Markov E=    -119.692548268073     t=     4631.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78359 E=    -119.704624450690     steps=   94 RMS= 0.76980E-02 Markov E=    -119.692548268073     t=     4631.7
guidesymopt> initial guidesym value for identity orientation=    -20.20427647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58012497    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34465903     iterations=    13 aa     -1.05241        -1.05210         1.47531    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.58012497     iterations=    29 aa    -0.598139       -0.593963       -0.150858    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39491521     iterations=    10 aa      1.41269        0.732782        0.884945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38931757     iterations=     9 aa    -0.244767        0.468887         2.32686    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34366160     iterations=    20 aa     0.111638       -0.122770        -2.51352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38931757     iterations=     9 aa     -1.73317        -2.10484        0.828271E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51757213     iterations=     6 aa     -2.56940        -1.21806        -1.58777    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72656939     iterations=    16 aa     0.883999        0.188642       -0.961517    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72656939     iterations=    12 aa     0.582613E-01    -2.44419        0.864402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49476738     iterations=     9 aa    -0.655883       -0.156353         1.83099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16821245     iterations=    11 aa      1.02395       -0.624393         1.27240    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09105932     iterations=     9 aa     0.613155         1.03804         1.30631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07708812     iterations=     8 aa     0.200429E-01    -1.79366        0.782063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52551247     iterations=    13 aa    -0.328800        0.128507        -2.12529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38931757     iterations=    12 aa     0.399644        -2.80395        0.446000    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.50969101     iterations=    10 aa    -0.713510        -1.20688        -2.33993    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39491521     iterations=     6 aa    -0.614529        -1.98550         1.93514    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08147630     iterations=    13 aa     0.366693         1.02374       -0.556330    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.58012497     iterations=    17 aa     0.139978         2.38842        0.648525    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07708812     iterations=     9 aa     -1.43808        -1.03017       -0.622087    
guidesymopt> BEST orientation guidesym value     -20.72656939     for aa     0.8839989446        0.1886415440       -0.9615165646     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7046245     RMS=    0.7698021744E-02
guidesymcheck> mean and sd:         0.4514422274        0.3073598598 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.4932149737        1.4932149737       -3.7655386156
guidesymcheck> mean and sd:         0.5026603015        0.4220984851 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      42        1.9694658499        2.8923402597       -3.4016951600
      21        2.0269518300        2.8275315489       -3.3448646155
      27        2.0350660402        2.8204554976       -3.6606264376
guidesymcheck> suggest replacing atom       27 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78360 E=     -119.6028765493 steps=   92 RMS= 0.57134E-02                               t=     4631.8
guidesymcheck> suggest replacing atom       42 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78361 E=     -119.1759590326 steps=   80 RMS= 0.78104E-02                               t=     4631.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78362 E=    -119.351035867906     steps=  193 RMS= 0.68314E-02 Markov E=    -119.704624450690     t=     4632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78363 E=    -118.770652622366     steps=   80 RMS= 0.59101E-02 Markov E=    -119.704624450690     t=     4632.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78364 E=    -119.455461757836     steps=   93 RMS= 0.74939E-02 Markov E=    -119.704624450690     t=     4632.1
guidesymopt> initial guidesym value for identity orientation=    -19.88226354    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84502217    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11466926     iterations=    10 aa     0.293481       -0.147119       -0.213894E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39960922     iterations=    17 aa     0.617647         1.06150        -2.43741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39960922     iterations=    13 aa    -0.499108        0.773501       -0.447461    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30119348     iterations=    15 aa    -0.364985         1.42515        0.161162    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84502217     iterations=    11 aa      1.02930       -0.117598        -1.56864    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38269891     iterations=     7 aa      1.25270       -0.277420         2.18587    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35101008     iterations=    13 aa     0.836019        0.594549       -0.842655    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38269891     iterations=     7 aa    -0.136671E-01     2.13671       -0.145795    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39960922     iterations=    12 aa     -1.78863        -2.12338        -1.35984    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42118347     iterations=    12 aa    -0.209450       -0.862777        0.936291    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09655665     iterations=    15 aa      1.70352       -0.541813        -1.71106    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84502217     iterations=    17 aa    -0.202939         1.07210         1.87081    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84502217     iterations=    15 aa      1.00512        0.360127E-02    -1.35549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20905140     iterations=    14 aa     -1.67516        0.526300        0.253618    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30119348     iterations=    18 aa    -0.686702        -1.60161       -0.831556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22691870     iterations=    10 aa      1.08794        0.874075         1.88283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35039735     iterations=    14 aa    -0.207379        -2.38975        0.342161    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.84502217     iterations=    11 aa     -1.84167         2.16103        -1.41025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02518278     iterations=     9 aa     -2.55196        -1.34122       -0.297351    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39141366     iterations=     9 aa     -1.52068         1.95539         1.52695    
guidesymopt> BEST orientation guidesym value     -20.84502217     for aa    -0.2029393099         1.072095626         1.870814246     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.4554618     RMS=    0.7493944666E-02
guidesymcheck> mean and sd:         0.4671531247        0.3870527640 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8665957251        1.8665957251       -3.5513459336
guidesymcheck> mean and sd:         0.4874347513        0.4110970874 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.8641442114        2.6371561208       -3.2124035212
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78365 E=    -119.343463820888     steps=  144 RMS= 0.62080E-02 Markov E=    -119.455461757836     t=     4632.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78366 E=    -120.338095059700     steps=  177 RMS= 0.79180E-02 Markov E=    -119.455461757836     t=     4632.3
guidesymopt> initial guidesym value for identity orientation=    -19.77194833    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29474937    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99528161     iterations=    12 aa    -0.829770         1.20241        -1.35397    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.73861470     iterations=     8 aa      2.03770        0.487379        0.681710E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.84180059     iterations=    10 aa     -3.19557       -0.198975        0.542924    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13347541     iterations=    15 aa      2.30416       -0.967743        -1.41955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13347541     iterations=    11 aa     -1.21354        0.984936E-02    -1.63428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71779984     iterations=    14 aa     -1.99682         1.21902       -0.284801    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05149182     iterations=    15 aa     0.242902        0.786559        0.820335    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05149182     iterations=    12 aa    -0.153462E-01    0.875058         1.41524    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.29474937     iterations=    14 aa     0.782155       -0.416532        0.703167    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05255188     iterations=    14 aa     0.148578         1.03702        -1.73616    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13347541     iterations=     8 aa     0.197026         2.14445        0.686180    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27411860     iterations=    19 aa    -0.461541        -2.22021        0.747058    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71779984     iterations=    12 aa     -2.33919       -0.228376        0.360878    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00152874     iterations=    15 aa      1.18866       -0.952380        0.791019    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05149182     iterations=     8 aa     0.551629        -2.48023        0.873774    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05255188     iterations=    12 aa     0.818087         1.02007        -2.66738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80625306     iterations=    15 aa    -0.172619         2.02900        -1.41423    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82639037     iterations=    17 aa     0.804918        0.958296        0.998699    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00815498     iterations=    15 aa    -0.383141       -0.575478       -0.992554E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06353680     iterations=    13 aa      2.46470       -0.462249        -1.14321    
guidesymopt> BEST orientation guidesym value     -20.29474937     for aa    -0.7875044666       -0.9204367629        -2.586372498     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3380951     RMS=    0.7917995715E-02
guidesymcheck> mean and sd:         0.5225165439        0.3415373620 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5757092394        1.5757092394       -2.7181578006
guidesymcheck> mean and sd:         0.5245070421        0.4139786545 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.6451942006        3.2861190359       -3.6322602648
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78367 E=    -119.219796915447     steps=   75 RMS= 0.67423E-02 Markov E=    -120.338095059700     t=     4632.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78368 E=    -120.358475816860     steps=  106 RMS= 0.76922E-02 Markov E=    -120.338095059700     t=     4632.4
guidesymopt> initial guidesym value for identity orientation=    -19.66708932    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29706966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91008439     iterations=    14 aa      1.30626         1.59203         1.40554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88392704     iterations=    11 aa     -1.31858        -2.81406       -0.188155    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94092486     iterations=     7 aa    -0.737448       -0.250126         2.38101    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01293760     iterations=     7 aa    -0.407115         1.61655       -0.242511    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.29706966     iterations=    19 aa      2.83980         1.22646        -1.35625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01015758     iterations=    13 aa     0.793018         1.04564        -2.55421    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70494274     iterations=    14 aa      1.24467       -0.466058       -0.181594E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75264959     iterations=     8 aa    -0.527587        0.545601E-01    -1.38889    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.57479003     iterations=    11 aa     -2.08919       -0.316155        0.319876    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.29706966     iterations=    16 aa      2.53310         1.55359        -1.34428    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88392704     iterations=    11 aa     0.754601         3.09750        0.180283    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88392704     iterations=     8 aa    -0.127439        0.223508E-01    0.986767    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94092486     iterations=    11 aa      2.66933       -0.182525        0.616695    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.58411031     iterations=     6 aa     0.306504         1.11767         2.63724    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.60986171     iterations=    11 aa      1.27822        0.866373        0.326755    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.29706966     iterations=    11 aa     0.871095       -0.253281         1.10911    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01771331     iterations=    23 aa     -1.28682        0.723516        -2.46510    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24129378     iterations=    14 aa      2.41417        -1.74442         1.56789    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.78894472     iterations=    10 aa     0.949321        0.813978        -2.14842    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90838663     iterations=     8 aa    -0.657568        -2.57546        -1.20129    
guidesymopt> BEST orientation guidesym value     -20.29706966     for aa     0.8710948028       -0.2532809242         1.109105687     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3584758     RMS=    0.7692159455E-02
guidesymcheck> mean and sd:         0.5113897412        0.3466412845 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5326169132        0.4419533177 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        2.8170888393        3.3932790327       -3.5068915717
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78369 E=    -120.395561945031     steps=   63 RMS= 0.73040E-02 Markov E=    -120.358475816860     t=     4632.5
guidesymopt> initial guidesym value for identity orientation=    -19.76364367    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38540881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88614993     iterations=    10 aa     0.547562E-01     1.46504       -0.719612E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33298848     iterations=     7 aa      1.72977        -1.23752        0.348120    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33298848     iterations=    21 aa     -1.28525        -2.09976        -1.30859    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00973896     iterations=     8 aa      1.09920       -0.166459         2.09872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.54572854     iterations=     8 aa    -0.445800         1.10527        0.703577    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10718057     iterations=    10 aa      2.50577       -0.361709         2.16284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33298848     iterations=    17 aa     -1.24961       -0.372378         2.13895    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.61284124     iterations=     9 aa    -0.198155        -1.30116         2.13100    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.47490064     iterations=     8 aa     0.726452       -0.721498E-01    -2.45557    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38540881     iterations=    10 aa      1.04796        0.413468         2.33181    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.62174485     iterations=     9 aa     0.174065         1.25837         2.77061    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.38540881     iterations=    14 aa     0.614784       -0.609022        0.205406    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93072580     iterations=    12 aa    -0.714439         2.09309        0.824336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14122010     iterations=    14 aa    -0.896867E-01     2.23210        0.831670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85992243     iterations=    11 aa    -0.606355         1.50969        -1.69620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93072580     iterations=    12 aa     -1.18108       -0.273667        -1.73386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93072580     iterations=    10 aa      1.41110         1.58815       -0.422076    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95236835     iterations=     8 aa     -1.26444        -1.29558        -1.89723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.62288417     iterations=    12 aa      1.44288        0.554034       -0.142827E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87189533     iterations=    14 aa    -0.830176       -0.393377        -2.95822    
guidesymopt> BEST orientation guidesym value     -20.38540881     for aa      1.047958333        0.4134681489         2.331814055     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3955619     RMS=    0.7304042064E-02
guidesymcheck> mean and sd:         0.4948549241        0.3419046787 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5123208076        0.4087734273 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      45        1.8343600011        2.5743706649       -3.5166620750
       4        1.8840350825        2.2852256113       -3.5342884728
guidesymcheck> suggest replacing atom        4 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78370 E=     -119.4601523260 steps=   79 RMS= 0.63143E-02                               t=     4632.6
guidesymcheck> suggest replacing atom       45 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78371 E=     -119.6816377288 steps=   85 RMS= 0.72230E-02                               t=     4632.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78372 E=    -118.641891226992     steps=  113 RMS= 0.67757E-02 Markov E=    -120.395561945031     t=     4632.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78373 E=    -120.297259900198     steps=  133 RMS= 0.56112E-02 Markov E=    -120.395561945031     t=     4632.8
guidesymopt> initial guidesym value for identity orientation=    -19.60421124    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19008680    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41901624     iterations=    14 aa     0.909416        0.391484       -0.597933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06973664     iterations=    12 aa      1.92157        -1.38129        0.288032    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.83827989     iterations=     9 aa      1.09785         1.62381         1.55029    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09189397     iterations=    10 aa     0.732186        -1.15811         2.71407    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16115716     iterations=    11 aa     0.860380       -0.712649        0.786878    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09189397     iterations=    21 aa      1.91257         1.10717       -0.106481    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80637480     iterations=     7 aa    -0.353856E-01     2.17481        -1.68039    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.74939807     iterations=     8 aa     0.421950E-01    -1.58646        0.845517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83827989     iterations=     9 aa      1.66642       -0.203204       -0.289572E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29551755     iterations=     8 aa      1.37465         1.59128       -0.342806E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14777312     iterations=    10 aa      2.35482        0.166757         1.07302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03339581     iterations=    14 aa     -1.64765        0.913721         1.94943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29551755     iterations=    16 aa     -1.87288         1.86693         1.50476    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.41901624     iterations=     8 aa      1.10250       -0.312857        -1.83125    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.41901624     iterations=    17 aa     -2.16069         1.41479        -1.32174    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07246385     iterations=    12 aa     -1.06704        -1.71371        0.756105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06973664     iterations=    12 aa    -0.696813        0.416988        0.716474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67515507     iterations=     9 aa     -1.82362        -2.43114        0.683891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74555724     iterations=    18 aa     -1.41873        -1.67912       -0.308482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09189397     iterations=    11 aa      1.18843         1.90156        0.431490    
guidesymopt> BEST orientation guidesym value     -20.41901624     for aa      1.102498649       -0.3128567675        -1.831254169     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2972599     RMS=    0.5611221324E-02
guidesymcheck> mean and sd:         0.4992151499        0.4300700721 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.8257274016        1.8257274016       -3.1197441898
      49        1.8395485958        1.8395485958       -3.6942810402
guidesymcheck> suggest replacing atom       49 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78374 E=     -119.4298281152 steps=  116 RMS= 0.77087E-02                               t=     4632.9
guidesymcheck> suggest replacing atom       42 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78375 E=     -119.5187972718 steps=   82 RMS= 0.71318E-02                               t=     4633.0
guidesymcheck> mean and sd:         0.5167432565        0.4535830143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.0069883786        2.3393777376       -2.7906897791
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78376 E=    -119.821275351198     steps=   90 RMS= 0.76419E-02 Markov E=    -120.297259900198     t=     4633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78377 E=    -119.605958943279     steps=   67 RMS= 0.73020E-02 Markov E=    -120.297259900198     t=     4633.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78378 E=    -120.294186331218     steps=   81 RMS= 0.67295E-02 Markov E=    -120.297259900198     t=     4633.1
guidesymopt> initial guidesym value for identity orientation=    -19.63218838    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11028785    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.15845732     iterations=    17 aa    -0.961142       -0.184302       -0.782742    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83602057     iterations=     7 aa     -1.02652         1.46215        -1.16353    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.28203115     iterations=    25 aa    -0.634681       -0.819273        0.617564E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15845732     iterations=    12 aa    -0.308809         2.44592         1.12139    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15548199     iterations=    12 aa     -1.03630        0.290084         1.16668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81923006     iterations=    16 aa      1.27905       -0.401917        0.898857E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.28203115     iterations=    18 aa    -0.714559       -0.751364       -0.122161    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.83602057     iterations=    14 aa    -0.872846         1.61313        -1.32663    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.28203115     iterations=     9 aa     0.807967        -1.11122         2.33593    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98720968     iterations=    11 aa    -0.103732         1.88462       -0.749420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.60046583     iterations=     7 aa     0.470816         1.56304        0.304405    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52175616     iterations=    17 aa    -0.503970         1.13891         2.25901    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.69315913     iterations=     9 aa     0.616905         1.05083        -1.43604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09916926     iterations=    13 aa     -2.02255        0.919268        0.578620    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96157900     iterations=    14 aa     -1.02153        -2.40194        -1.20687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06355755     iterations=    22 aa     0.512335         2.10416        -1.04300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.80486498     iterations=     9 aa     0.389145        -1.41783        0.785829    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06610722     iterations=    10 aa    -0.733808        0.442452        0.701512    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80486498     iterations=     8 aa    -0.529883         1.69805        0.753119    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15845732     iterations=    31 aa      1.38264         1.72141        0.314319    
guidesymopt> BEST orientation guidesym value     -20.52175616     for aa    -0.5039702518         1.138912843         2.259014896     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2941863     RMS=    0.6729493074E-02
guidesymcheck> mean and sd:         0.4668560790        0.3891368718 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7241301780        1.7241301780       -3.6435176673
      42        1.7712046601        1.7712046601       -3.1138734805
guidesymcheck> suggest replacing atom       42 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78379 E=     -119.6607791471 steps=   91 RMS= 0.54447E-02                               t=     4633.2
guidesymcheck> suggest replacing atom       61 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78380 E=     -119.6060624535 steps=   48 RMS= 0.73561E-02                               t=     4633.2
guidesymcheck> mean and sd:         0.4905682292        0.4231953221 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        1.9119199035        2.1047655181       -2.6541481351
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78381 E=    -119.853382641428     steps=  159 RMS= 0.75084E-02 Markov E=    -120.294186331218     t=     4633.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78382 E=    -120.254079520036     steps=   94 RMS= 0.64621E-02 Markov E=    -120.294186331218     t=     4633.4
guidesymopt> initial guidesym value for identity orientation=    -19.58374640    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15254895    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.53688219     iterations=     8 aa    -0.403839       -0.283460         1.64864    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83528526     iterations=    22 aa    -0.636332E-01   -0.459235         1.46529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14165108     iterations=    12 aa      2.24721        0.292655       -0.509624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91595598     iterations=    17 aa      1.37301         2.07598       -0.857299E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74632183     iterations=     6 aa    -0.243333       -0.157877        -1.24982    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13389365     iterations=    12 aa     0.913021       -0.221346         1.28592    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91595598     iterations=     9 aa    -0.622909       -0.289994        -1.08004    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88350842     iterations=    10 aa     0.342257        -1.78603        -1.86859    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.62961776     iterations=     9 aa     -1.94536        -1.49929        0.870474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.53688219     iterations=     6 aa    -0.297291       -0.493752         2.46096    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.17063220     iterations=    11 aa    -0.452958E-01     1.07594        -1.12786    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15254895     iterations=    10 aa     -1.98540        0.795512        0.681649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15254895     iterations=    25 aa     -2.33427       -0.420600         1.27618    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.68528152     iterations=    15 aa     0.722808        0.555230        -1.66913    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.23535149     iterations=    13 aa      1.78136         1.15743       -0.376015    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13389365     iterations=     9 aa     -2.42955        0.174243        0.855538    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.23535149     iterations=    17 aa     -1.08619       -0.248502        -1.20195    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15254895     iterations=    14 aa     -1.27310         1.62637        0.462486E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.88350842     iterations=    12 aa      1.35565        0.830422         1.15953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.79177426     iterations=     6 aa     0.775395        -1.19586        -1.07244    
guidesymopt> BEST orientation guidesym value     -20.23535149     for aa      1.781360942         1.157426740       -0.3760146027     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2540795     RMS=    0.6462138533E-02
guidesymcheck> mean and sd:         0.5495081232        0.5157196111 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        2.2778413058        2.2778413058       -3.3396548255
      39        2.5979705070        2.5979705070       -2.9487021515
guidesymcheck> suggest replacing atom       39 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78383 E=     -119.7789354217 steps=  104 RMS= 0.66541E-02                               t=     4633.4
guidesymcheck> suggest replacing atom       48 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78384 E=     -120.3607583001 steps=   84 RMS= 0.69988E-02                               t=     4633.5
guidesymcheck> mean and sd:         0.5168647344        0.4694507164 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      64        1.9391648662        2.0594276553       -3.5426263104
      35        1.9491764718        2.4877658882       -3.7725469094
      48        2.4310604255        4.7089017313       -3.6430605511
guidesymcheck> suggest replacing atom       48 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78385 E=     -120.1209370503 steps=   97 RMS= 0.57656E-02                               t=     4633.5
guidesymcheck> suggest replacing atom       64 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78386 E=     -119.2810742604 steps=   64 RMS= 0.78261E-02                               t=     4633.6
guidesymcheck> new minimum improves the energy from     -120.2540795     to     -120.3607583    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78387 E=    -120.377433105391     steps=   72 RMS= 0.65256E-02 Markov E=    -120.360758300110     t=     4633.6
guidesymopt> initial guidesym value for identity orientation=    -19.57469842    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44382980    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.47739127     iterations=    27 aa     0.876335        0.465421       -0.431573    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44382980     iterations=    12 aa    -0.389371         1.37040         2.02007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28572682     iterations=    13 aa     -1.24509       -0.395084         2.17197    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86455858     iterations=    18 aa     -2.35477       -0.132106         1.33585    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00912659     iterations=    12 aa     0.655711        0.754939        -2.14835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69995745     iterations=     6 aa     0.856576E-01    -1.74310       -0.972122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20206976     iterations=    11 aa     -1.22009        -1.29777       -0.749412    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.47739127     iterations=    15 aa    -0.807350         1.14341         2.59701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93850010     iterations=    16 aa    -0.140052        0.502614E-01    0.816241    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20206976     iterations=    12 aa     -1.58531       -0.976954        -1.12046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93850010     iterations=    20 aa      2.49149         1.85852        0.221769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93850010     iterations=     8 aa    -0.164958       -0.277047E-01     1.83599    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20206976     iterations=    10 aa     -1.21177        -1.30371       -0.741239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96693101     iterations=    12 aa     0.242656       -0.790231       -0.668210    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44382980     iterations=    11 aa     -1.28537        -1.53096        0.248821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.70627784     iterations=     7 aa      1.67737       -0.835376       -0.987576    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20206976     iterations=    14 aa     -1.41340        -1.14383       -0.942525    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28572682     iterations=     8 aa     0.352333         1.13581        -1.72276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.81482505     iterations=     9 aa    -0.713518         2.30903       -0.641951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99433599     iterations=     8 aa     -1.25469         1.34575       -0.970226    
guidesymopt> BEST orientation guidesym value     -20.47739127     for aa     0.8763354431        0.4654205730       -0.4315734626     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3774331     RMS=    0.6525599153E-02
guidesymcheck> mean and sd:         0.4868752014        0.3973336514 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.6926719435        1.6926719435       -3.5656585490
      42        1.7103078300        1.7103078300       -3.5115647913
guidesymcheck> suggest replacing atom       42 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78388 E=     -120.3837473845 steps=   44 RMS= 0.56890E-02                               t=     4633.7
guidesymcheck> suggest replacing atom       27 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78389 E=     -119.7029885347 steps=  111 RMS= 0.53116E-02                               t=     4633.7
guidesymcheck> mean and sd:         0.4562305418        0.3321984377 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.3774331     to     -120.3837474    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78390 E=    -120.409579599765     steps=  159 RMS= 0.79873E-02 Markov E=    -120.383747384540     t=     4633.8
guidesymopt> initial guidesym value for identity orientation=    -20.07279400    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34578863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11756277     iterations=    25 aa    -0.778355        0.774616        -2.46376    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25375802     iterations=     9 aa     -1.14084       -0.967870         2.19531    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87810561     iterations=     8 aa     -1.11216        -1.85000        0.352487    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38495972     iterations=    12 aa    -0.567873        0.841757       -0.775374E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07162042     iterations=    13 aa     -2.87458       -0.553029       -0.424163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34578863     iterations=    14 aa      1.56885         2.16528        -1.29491    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96433727     iterations=    13 aa    -0.237827        -1.44255        -1.74506    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02979230     iterations=    13 aa     0.574671       -0.367777        -2.04521    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19261035     iterations=     7 aa     -2.24902        0.422197        -2.06098    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38893865     iterations=     9 aa     -1.21159         2.07074         1.30168    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38495972     iterations=    13 aa    -0.185908         1.03215       -0.833398    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11756277     iterations=    25 aa    -0.414133       -0.745313        0.976066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38893865     iterations=    17 aa    -0.502229       -0.948060        0.254869    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25375802     iterations=    11 aa    -0.757272        0.894208       -0.516198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34211418     iterations=    16 aa    -0.408379       -0.924526        -2.07238    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11756277     iterations=    17 aa    -0.872752        0.127780        -1.29890    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18855309     iterations=    16 aa    -0.979292E-01    0.262572E-01    -2.18098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34578863     iterations=    12 aa     -2.33852        0.202066        0.776458    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38495972     iterations=    12 aa     -1.88928        -1.83848        -1.45262    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.87810561     iterations=    16 aa     0.352336        0.982326        0.910078    
guidesymopt> BEST orientation guidesym value     -20.87810561     for aa     -1.112155235        -1.850004116        0.3524869257     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4095796     RMS=    0.7987313253E-02
guidesymcheck> mean and sd:         0.4905485134        0.4367395455 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8118929477        1.8118929477       -3.7451618356
guidesymcheck> mean and sd:         0.4440228536        0.3541560055 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5698613156        2.8609883093       -3.6663661453
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78391 E=    -119.363932719173     steps=   76 RMS= 0.77342E-02 Markov E=    -120.409579599765     t=     4633.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78392 E=    -120.414351304503     steps=   84 RMS= 0.67904E-02 Markov E=    -120.409579599765     t=     4634.0
guidesymopt> initial guidesym value for identity orientation=    -19.98731903    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24149469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61350630     iterations=    10 aa     -2.16999        0.214172       -0.944601    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61350630     iterations=     8 aa     0.204815         1.17874         1.27668    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73109532     iterations=     9 aa     -1.10857       -0.788009         2.59839    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50181327     iterations=    11 aa     0.966573        0.690563        -2.59978    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32612025     iterations=    19 aa    -0.581853         1.55938        0.986086    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30724626     iterations=    19 aa     0.379292        -1.21370         1.50246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40399640     iterations=    14 aa    -0.838195E-01     2.36913       -0.727417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32612025     iterations=    19 aa     0.898856         1.31922       -0.498110    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40399640     iterations=    11 aa      1.03496        0.271559         2.00263    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40399640     iterations=    10 aa     0.926421       -0.175359         1.19420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40399640     iterations=    12 aa     0.765820       -0.462027        0.533738    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50181327     iterations=    19 aa    -0.390967        -2.34865       -0.633044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30656254     iterations=     8 aa     -1.17945        0.297986        0.590255    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32612025     iterations=    11 aa     0.682083        -1.53111         1.08198    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21693810     iterations=    16 aa    -0.767224E-01   -0.753595E-01    0.795336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90540758     iterations=     8 aa     -1.39314       -0.921252         1.47771    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31701663     iterations=    13 aa    -0.241472        -1.05680         1.30778    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04219563     iterations=    11 aa      1.65753       -0.228159       -0.126675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32612025     iterations=     8 aa     -1.89277       -0.206385        -1.76859    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61350630     iterations=    13 aa    -0.590790        -2.03936        0.747671    
guidesymopt> BEST orientation guidesym value     -20.73109532     for aa     -1.108570607       -0.7880086035         2.598394518     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4143513     RMS=    0.6790379427E-02
guidesymcheck> mean and sd:         0.4612741056        0.3652732121 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        2.2369073763        2.2369073763       -3.2654828442
guidesymcheck> mean and sd:         0.5004851044        0.4651880633 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      42        2.4508285848        3.1769402707       -3.7593945102
      27        2.5038710811        2.9694907265       -3.4671358304
guidesymcheck> suggest replacing atom       27 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78393 E=     -119.9335927944 steps=   54 RMS= 0.63238E-02                               t=     4634.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78394 E=     -119.9620464746 steps=  102 RMS= 0.52369E-02                               t=     4634.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78395 E=    -119.738666011913     steps=  113 RMS= 0.78430E-02 Markov E=    -120.414351304503     t=     4634.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78396 E=    -120.661756013001     steps=  135 RMS= 0.71431E-02 Markov E=    -120.414351304503     t=     4634.2
guidesymopt> initial guidesym value for identity orientation=    -19.70374768    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82763881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04660056     iterations=    12 aa      2.22747        0.280561       -0.954447    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94851976     iterations=    17 aa      1.09500        -1.43201         1.35767    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94582348     iterations=    11 aa    -0.460168        -1.17629        -1.60339    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28452709     iterations=    12 aa     -1.96337        -2.11914         1.36799    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.53996257     iterations=     9 aa     -1.78001       -0.437632         1.44144    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08136529     iterations=    11 aa     0.521883        -2.05506       -0.988497    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85285758     iterations=     8 aa      1.30585        -1.15444       -0.885083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94851976     iterations=    13 aa     0.551516        -1.59657        0.892166    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43450844     iterations=    12 aa      1.22424       -0.586864        -2.01298    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83578291     iterations=     9 aa      1.17378       -0.789484        -1.53294    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85285758     iterations=    20 aa      1.65657        0.318761        0.487601    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.82763881     iterations=    18 aa     0.551383        -2.18259       -0.546701    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83578291     iterations=    10 aa     -1.89467       -0.158542       -0.306047    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66795425     iterations=    11 aa     0.262446       -0.398427        -2.32679    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.82763881     iterations=    14 aa    -0.588126        0.741709       -0.132373    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82720434     iterations=    11 aa      3.20412        0.514566        0.578870    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72488690     iterations=     7 aa     -2.01512       -0.876776        -1.38868    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68967057     iterations=     6 aa    -0.445712        -1.80765        -2.46386    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.82763881     iterations=    12 aa      2.36377        0.918767         1.20911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86746502     iterations=    11 aa      1.83288         2.23136       -0.601313    
guidesymopt> BEST orientation guidesym value     -20.82763881     for aa     0.5513827388        -2.182588470       -0.5467007611     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6617560     RMS=    0.7143099733E-02
guidesymcheck> mean and sd:         0.4557899997        0.4648262734 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        2.2151247111        2.2151247111       -3.4745012558
      27        2.5250497599        2.5250497599       -3.8025605214
guidesymcheck> suggest replacing atom       27 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78397 E=     -120.2526339300 steps=  106 RMS= 0.71334E-02                               t=     4634.3
guidesymcheck> suggest replacing atom       42 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78398 E=     -120.0462031629 steps=   70 RMS= 0.68820E-02                               t=     4634.4
guidesymcheck> mean and sd:         0.4186938185        0.3419097021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.5368092015        1.9372267636       -3.7696271217
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78399 E=    -120.034273603414     steps=  134 RMS= 0.76309E-02 Markov E=    -120.661756013001     t=     4634.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78400 E=    -119.255603123903     steps=  122 RMS= 0.62639E-02 Markov E=    -120.661756013001     t=     4634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78401 E=    -120.042771828957     steps=   74 RMS= 0.68864E-02 Markov E=    -120.661756013001     t=     4634.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78402 E=    -119.378683074531     steps=  118 RMS= 0.55592E-02 Markov E=    -120.661756013001     t=     4634.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78403 E=    -120.056228704613     steps=   87 RMS= 0.68804E-02 Markov E=    -120.661756013001     t=     4634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78404 E=    -119.837295673737     steps=  156 RMS= 0.73661E-02 Markov E=    -120.661756013001     t=     4634.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78405 E=    -120.065067679618     steps=   51 RMS= 0.71743E-02 Markov E=    -120.661756013001     t=     4634.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78406 E=    -120.137106206848     steps=   64 RMS= 0.64688E-02 Markov E=    -120.661756013001     t=     4634.8
guidesymopt> initial guidesym value for identity orientation=    -19.64342229    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.79716046    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48920642     iterations=     7 aa     0.685939        -2.11659       -0.479293    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12117690     iterations=    12 aa     0.957762       -0.497033        0.602069    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48920642     iterations=    16 aa     -1.08300       -0.562466E-01     1.61143    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29748389     iterations=    11 aa      1.19054       -0.652810        -2.41472    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.48920642     iterations=    17 aa     -1.10605       -0.174680         1.79812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13519169     iterations=    19 aa      2.10539        0.759704       -0.636642    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.48920642     iterations=    23 aa     -1.12872       -0.470250         2.21448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13519169     iterations=    28 aa     0.562445        -1.06698         2.06775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96727377     iterations=     8 aa     0.653398         1.37529       -0.558565    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85841507     iterations=    19 aa     -2.85506       -0.598079       -0.480670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22560648     iterations=     9 aa      1.01093        0.746048         2.60914    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86073911     iterations=    11 aa      1.12319       -0.669925       -0.387961    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96727377     iterations=     8 aa     0.132100         1.49125        0.120221E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.72120572     iterations=    18 aa      1.66924       -0.348283       -0.224307    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.79716046     iterations=    19 aa      1.25334        -2.68573        0.183222    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.48920642     iterations=    10 aa     -1.12725       -0.545684         2.31044    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72901924     iterations=    17 aa    -0.104791       -0.191670        0.228481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25903592     iterations=     7 aa     -1.80481       -0.912174       -0.278324    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48920642     iterations=     9 aa     0.881026        -2.02486       -0.372376    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25903592     iterations=    10 aa      1.04455        0.463777       -0.478708    
guidesymopt> BEST orientation guidesym value     -20.48920642     for aa     -1.128716244       -0.4702497052         2.214479086     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.1371062     RMS=    0.6468761874E-02
guidesymcheck> mean and sd:         0.4597411528        0.3403974029 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7246767752        1.7246767752       -3.4316914271
guidesymcheck> mean and sd:         0.4695648063        0.3997259119 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.6322682920        3.0907073578       -3.7560362341
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78407 E=    -120.167187418848     steps=   69 RMS= 0.72466E-02 Markov E=    -120.137106206848     t=     4634.9
guidesymopt> initial guidesym value for identity orientation=    -19.75709966    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.82910227    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.24721324     iterations=    15 aa      1.10666        0.372137E-01    -1.47496    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.82309139     iterations=     9 aa    -0.125405        0.392572         1.13064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87128153     iterations=    12 aa      1.88758         1.27116       -0.847428    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96905386     iterations=     5 aa    -0.218354         1.50645        0.344167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96905386     iterations=     8 aa      1.63522       -0.999172         1.60545    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.24721324     iterations=    21 aa     -2.02105         1.92128        -1.51840    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92198830     iterations=    17 aa     0.790446       -0.382400         1.38813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11982696     iterations=    12 aa    -0.231878        -1.18164        -1.63360    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19688960     iterations=    19 aa      2.35141        -1.22791        -1.31959    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.24721324     iterations=     9 aa    -0.683832         1.10642         2.28607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11982696     iterations=    16 aa     -2.15851        0.382066        0.800298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78902982     iterations=     7 aa     0.353498        -1.85913        0.337225    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.48730425     iterations=    10 aa     -1.14684       -0.424251         2.21076    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.48730425     iterations=     6 aa      1.98282       -0.996962        0.451832    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23893668     iterations=    15 aa      1.06412        0.416002       -0.559961    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.48730425     iterations=    12 aa     0.717794         1.04404        -2.35126    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19688960     iterations=    10 aa    -0.925685       -0.334098        -1.00476    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.70127307     iterations=    11 aa     0.512027         2.58286        0.282850    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.48730425     iterations=     8 aa    -0.515177        0.812098       -0.253081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24721324     iterations=    12 aa     -1.75477        -1.25170       -0.263340    
guidesymopt> BEST orientation guidesym value     -20.48730425     for aa     0.7177943517         1.044041716        -2.351262992     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.1671874     RMS=    0.7246574733E-02
guidesymcheck> mean and sd:         0.4622983239        0.3292747655 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4844174728        0.4137466051 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.7611729168        3.5550207509       -3.7405394536
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78408 E=    -118.709935710176     steps=  139 RMS= 0.75875E-02 Markov E=    -120.167187418848     t=     4635.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78409 E=    -119.605927005894     steps=   93 RMS= 0.64059E-02 Markov E=    -120.167187418848     t=     4635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78410 E=    -119.544213465749     steps=   63 RMS= 0.71332E-02 Markov E=    -120.167187418848     t=     4635.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78411 E=    -119.871346505648     steps=   76 RMS= 0.72774E-02 Markov E=    -120.167187418848     t=     4635.1
guidesymopt> initial guidesym value for identity orientation=    -19.66925887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46948124    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78383809     iterations=     9 aa      3.07479       -0.879306        0.106741    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46948124     iterations=    20 aa     0.384904        -1.08303         1.78266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01783467     iterations=    17 aa     0.753313         1.26519       -0.415297    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18821096     iterations=    12 aa    -0.660050        -2.37548        -1.02086    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29230075     iterations=    18 aa      1.11310         2.09930        -1.30600    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98156185     iterations=    24 aa      1.39690       -0.678302         1.58746    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93691954     iterations=     9 aa      1.62528       -0.652301       -0.479799    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29230075     iterations=    11 aa      1.00826       -0.491899        0.824337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29729571     iterations=    11 aa     0.200656        -2.36830       -0.376628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94922860     iterations=     8 aa      2.09651        0.646448         1.23546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85564855     iterations=    12 aa    -0.316608       -0.941459E-01   -0.962408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93409507     iterations=     9 aa    -0.221632         1.46183        0.461934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83017374     iterations=    19 aa    -0.144844       -0.310382        -1.93990    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29729571     iterations=    12 aa    -0.563365        -2.38583       -0.666563    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68526525     iterations=    12 aa    -0.598189        -1.30398         2.33053    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29230075     iterations=    12 aa     -2.13488        0.424144        0.863468    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35558488     iterations=    16 aa    -0.407296         1.32567         2.29981    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01783467     iterations=    13 aa      1.66863        0.390839        -1.67089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35558488     iterations=    16 aa     -2.03209       -0.558035       -0.356224    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29230075     iterations=     7 aa      1.22486       -0.404529E-01     1.56553    
guidesymopt> BEST orientation guidesym value     -20.46948124     for aa     -1.133263820        0.1072079449E-01    -1.703476292     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8713465     RMS=    0.7277371874E-02
guidesymcheck> mean and sd:         0.4920803044        0.3814780619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.8490001268        1.8490001268       -3.6388705900
guidesymcheck> mean and sd:         0.4635150082        0.3576408022 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.6304827849        2.0311863236       -3.4265648802
      21        1.9917391837        2.2671117789       -3.3888481737
guidesymcheck> suggest replacing atom       21 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78412 E=     -119.1226706584 steps=   92 RMS= 0.69627E-02                               t=     4635.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78413 E=     -119.2277117558 steps=   97 RMS= 0.57950E-02                               t=     4635.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78414 E=    -119.414935140361     steps=  105 RMS= 0.66671E-02 Markov E=    -119.871346505648     t=     4635.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78415 E=    -120.067629613878     steps=  146 RMS= 0.72127E-02 Markov E=    -119.871346505648     t=     4635.4
guidesymopt> initial guidesym value for identity orientation=    -20.08578485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47614073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38644526     iterations=     7 aa     0.275724         2.34586        0.968152    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98259313     iterations=    11 aa     -2.59230         1.42878        0.660169    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.47614073     iterations=    12 aa      1.19420        0.938953         2.77512    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16364904     iterations=    11 aa      1.91138        -1.19078         1.72211    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08842858     iterations=    11 aa    -0.130364       -0.433947        0.925351    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.75586564     iterations=    17 aa     -2.07650       -0.716286       -0.341972    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.75586564     iterations=    14 aa     0.896772        -1.09853        -2.70192    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22884854     iterations=     9 aa     0.163769       -0.763967        -1.14674    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45085932     iterations=    20 aa      1.19622        -1.83172       -0.205334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15222356     iterations=    17 aa    -0.130967         3.02355       -0.213749    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38644526     iterations=    15 aa      1.83535         1.16715        0.102032E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47614073     iterations=    12 aa     0.657573         2.25312        -1.03573    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55554370     iterations=    19 aa     -1.10668        0.296061E-01    -1.64254    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14292896     iterations=     9 aa     0.146262       -0.382027       -0.353390    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47614073     iterations=    13 aa     -2.36780       -0.190461         1.09226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22884854     iterations=    15 aa     0.838788        0.160749         1.79580    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22884854     iterations=    10 aa    -0.273116       -0.865726        -2.11604    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30924988     iterations=     8 aa      1.11322         1.43366        -2.54925    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30924988     iterations=     7 aa      2.04129        0.543689         1.20390    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55554370     iterations=     9 aa     0.826545         2.02864        0.352113    
guidesymopt> BEST orientation guidesym value     -20.75586564     for aa     0.8967721945        -1.098525963        -2.701919540     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.0676296     RMS=    0.7212654594E-02
guidesymcheck> mean and sd:         0.5119715369        0.4314055310 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9459891067        1.9459891067       -3.3173025233
guidesymcheck> mean and sd:         0.4808337768        0.3998763393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.4796993529        4.4256884596       -3.3173025233
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78416 E=    -119.776456345942     steps=  119 RMS= 0.79238E-02 Markov E=    -120.067629613878     t=     4635.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78417 E=    -119.878276352701     steps=   95 RMS= 0.73582E-02 Markov E=    -120.067629613878     t=     4635.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78418 E=    -120.226525454614     steps=  136 RMS= 0.65720E-02 Markov E=    -120.067629613878     t=     4635.7
guidesymopt> initial guidesym value for identity orientation=    -19.88399782    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31586289    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73836297     iterations=    12 aa     -1.69256        -1.38452        0.104987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13802522     iterations=     8 aa     0.974898        0.998864       -0.682428    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41216909     iterations=    15 aa      1.58167         1.56513        0.464935E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73836297     iterations=     8 aa     -2.23876       -0.171876       -0.574828    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09763043     iterations=     9 aa     0.953525        0.449583        0.868739    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31586289     iterations=     6 aa     0.281415         2.27559       -0.783950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41216909     iterations=    12 aa      1.81239         1.29553       -0.128537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11109129     iterations=    18 aa     -1.73616        0.148707        -1.80298    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21698914     iterations=    23 aa     0.120022        -1.18933       -0.219853    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73836297     iterations=    21 aa     -2.22234       -0.254242       -0.534645    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29198170     iterations=    21 aa    -0.629316        -1.07692        0.453947    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31586289     iterations=    28 aa     -2.30907        0.355015        0.903044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18130367     iterations=    13 aa      1.59942        0.231120        0.261112    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32227022     iterations=     8 aa     -1.17933       -0.275044         1.96104    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03802941     iterations=    14 aa     0.355157         2.31165        -1.96568    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09763043     iterations=    11 aa     -1.81731         1.23336       -0.649935    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73836297     iterations=    11 aa    -0.339074        -2.32043        0.899716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13802522     iterations=    13 aa      1.53493        0.341159        -1.61758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31586289     iterations=    30 aa      1.21559        0.765439         2.74162    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09763043     iterations=    13 aa     -1.15376         2.07625        -1.13334    
guidesymopt> BEST orientation guidesym value     -20.73836297     for aa     -2.222338475       -0.2542423203       -0.5346453799     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2265255     RMS=    0.6571958733E-02
guidesymcheck> mean and sd:         0.5144475109        0.4194513833 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8865048308        1.8865048308       -3.4121615904
guidesymcheck> mean and sd:         0.5149971369        0.3970829883 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78419 E=    -120.070830218263     steps=  120 RMS= 0.61550E-02 Markov E=    -120.226525454614     t=     4635.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78420 E=    -120.056378908539     steps=   76 RMS= 0.58478E-02 Markov E=    -120.226525454614     t=     4635.8
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78421 E=    -119.599354916239     steps=   98 RMS= 0.69480E-02 Markov E=    -120.226525454614     t=     4635.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78422 E=    -120.633075542621     steps=  141 RMS= 0.70715E-02 Markov E=    -120.226525454614     t=     4636.0
guidesymopt> initial guidesym value for identity orientation=    -19.82349195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21669771    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02184615     iterations=    15 aa     0.411629       -0.267759        0.854947E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01540929     iterations=     7 aa     0.262976        -1.30777       -0.549492    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02184615     iterations=    30 aa     -2.26664        -1.85700        0.708574    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12485590     iterations=     7 aa     -1.38583         1.75226        -1.84659    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51110496     iterations=    22 aa     -1.92244         1.72285        -1.39593    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02184615     iterations=    11 aa     0.478489       -0.143947        0.642820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09653028     iterations=    14 aa      1.09080       -0.669780         1.31665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31786473     iterations=     9 aa     -1.40497       -0.410243         2.25691    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12485590     iterations=     5 aa      1.04555        -1.63303        -2.29464    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12485590     iterations=     7 aa      1.37313       -0.924506        -1.72742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31786473     iterations=    10 aa     -1.34497       -0.101697         1.91679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86686610     iterations=    14 aa    -0.692014       -0.519498        -1.15545    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24479184     iterations=    13 aa      1.51086         2.25115         1.85764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91787031     iterations=     9 aa    -0.304827        -1.40673        0.530929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31786473     iterations=    11 aa     -1.31283        0.563054E-02     1.78314    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.51110496     iterations=    10 aa     0.965320        0.341289       -0.520828    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02184615     iterations=    11 aa     -2.71225       -0.499384        0.496746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08256608     iterations=    10 aa     0.729599         1.14988       -0.376486    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.98824190     iterations=    11 aa    -0.321348        0.339760E-01   -0.946173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12485590     iterations=    13 aa    -0.132104         1.70453         1.86915    
guidesymopt> BEST orientation guidesym value     -20.51110496     for aa     0.9653195773        0.3412891239       -0.5208281148     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6330755     RMS=    0.7071519111E-02
guidesymcheck> mean and sd:         0.5215542386        0.3871164199 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5163730455        0.4161469789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1424603374        3.7496662088       -3.2224179193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78423 E=    -120.859737353623     steps=   68 RMS= 0.69071E-02 Markov E=    -120.633075542621     t=     4636.0
guidesymopt> initial guidesym value for identity orientation=    -19.90453010    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43238719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42599387     iterations=    10 aa     -2.07824        -1.16292         1.44457    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30094040     iterations=    14 aa     -1.31192       -0.257019         1.62505    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02496075     iterations=     7 aa    -0.123859        -2.03002       -0.113218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13669509     iterations=    10 aa     -1.10640        -1.50613         1.71593    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41644173     iterations=    10 aa      1.88595         1.35638        0.155847    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98716794     iterations=     7 aa      1.69937       -0.734346         1.22122    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98629496     iterations=    10 aa    -0.257812         2.33657       -0.342438E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03815738     iterations=    11 aa     -1.64744         2.27336        0.467939    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23487098     iterations=     9 aa     -1.21616        -1.17043         1.22672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09289980     iterations=     9 aa      2.40235        -1.33626        0.420523E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.73442539     iterations=    11 aa    -0.562921         1.16434         2.52292    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08124370     iterations=    10 aa    -0.671605        -1.04484         2.11636    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04023477     iterations=    10 aa     -2.99539        0.486866E-01   -0.288602    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30094040     iterations=    12 aa    -0.142721        -2.16109        -1.11870    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28345900     iterations=    15 aa      1.22497        0.596707       -0.195947E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08124370     iterations=    15 aa      1.08674        -2.07550        -1.00310    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18242727     iterations=     7 aa      2.62345        -1.29839       -0.188706    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99237503     iterations=    11 aa     0.765445       -0.777868        -1.34226    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42599387     iterations=    11 aa     -2.10542        -1.03990         1.39712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08124370     iterations=     6 aa    -0.260223E-02     1.36364        -2.47529    
guidesymopt> BEST orientation guidesym value     -20.73442539     for aa    -0.5629207770         1.164341816         2.522924646     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8597374     RMS=    0.6907132215E-02
guidesymcheck> mean and sd:         0.5004467190        0.3857530151 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        1.9910108035        1.9910108035       -3.3821595094
guidesymcheck> mean and sd:         0.4733057930        0.3462411365 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5918223202        2.2442866349       -3.5153190549
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78424 E=    -120.541136593112     steps=   83 RMS= 0.59424E-02 Markov E=    -120.859737353623     t=     4636.1
guidesymopt> initial guidesym value for identity orientation=    -20.04505906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80339570    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51420737     iterations=     9 aa    -0.795514       -0.264388       -0.259558    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38750582     iterations=     9 aa    -0.551436        -2.04147        -1.11638    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80339570     iterations=    11 aa     0.428001        0.787098        0.763498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30713534     iterations=    10 aa    -0.108615         2.04529       -0.270983    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13895342     iterations=    14 aa    -0.984746         2.67339        0.425702    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42115655     iterations=    13 aa     0.291585         1.97014        0.836691    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18518533     iterations=     9 aa    -0.697707        0.304131         1.98480    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.80339570     iterations=     8 aa    -0.806820        -2.19354        0.573409    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.80339570     iterations=    16 aa     -2.23868         1.31608        -1.12650    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21878932     iterations=    12 aa      1.63952        -1.81436        0.483412E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42115655     iterations=    14 aa     0.936668        -1.37386         2.27759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07819089     iterations=    10 aa     -2.96298        0.390697       -0.770788E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14851510     iterations=     6 aa     0.604492         2.62040        0.230054    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98897408     iterations=     8 aa    -0.252252E-01   -0.882943         2.82241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34652793     iterations=     9 aa     -1.50704        -2.03716        -1.13996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31030534     iterations=     9 aa     -1.80914        0.567311E-02   -0.703049    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61414153     iterations=    11 aa    -0.240583         2.18651       -0.773941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34652793     iterations=    24 aa      1.68416         2.83462         1.40897    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09720168     iterations=    16 aa      3.06890        0.288584        0.402359    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.80339570     iterations=    14 aa    -0.794649         1.04852         2.82157    
guidesymopt> BEST orientation guidesym value     -20.80339570     for aa     -1.969550640        -1.135552139       -0.1491377840     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5411366     RMS=    0.5942354739E-02
guidesymcheck> mean and sd:         0.4697747856        0.3685153297 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9990423593        1.9990423593       -3.4151966370
guidesymcheck> mean and sd:         0.4556794388        0.3301548218 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7565597790        2.9250636402       -3.3575794907
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78425 E=    -120.362388266849     steps=  114 RMS= 0.51765E-02 Markov E=    -120.541136593112     t=     4636.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78426 E=    -119.529598164248     steps=   88 RMS= 0.65951E-02 Markov E=    -120.541136593112     t=     4636.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78427 E=    -120.521104120740     steps=  154 RMS= 0.63274E-02 Markov E=    -120.541136593112     t=     4636.4
guidesymopt> initial guidesym value for identity orientation=    -20.25351054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72006597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23756266     iterations=    10 aa      1.52046        -1.20519         1.82343    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.69562887     iterations=    15 aa     -1.07543        0.291165        -1.86446    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39922878     iterations=     9 aa     0.660154         2.78676         1.69767    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36501276     iterations=    16 aa    -0.278696       -0.598660        0.185371    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84381709     iterations=    13 aa     0.900895       -0.980508        -2.60277    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69562887     iterations=    10 aa    -0.659689       -0.672991        0.728003E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69562887     iterations=     9 aa    -0.375709       -0.892311        0.768599    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33472084     iterations=     7 aa    -0.926149       -0.601255         1.28783    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58643426     iterations=    10 aa     0.712685        -1.79976       -0.303819    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33472084     iterations=    15 aa      2.05932       -0.521616       -0.134037    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39356059     iterations=     9 aa      1.28568       -0.658387        0.920576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72006597     iterations=    13 aa     0.451538         2.22890        -1.28694    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13283047     iterations=    12 aa     0.663563        0.916764         1.79173    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84381709     iterations=    26 aa    -0.768800        -2.15242        0.661923    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29807395     iterations=    10 aa     -3.10598        0.960884E-01    -1.00900    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55881757     iterations=     7 aa     -1.63441        -1.95299        -1.41905    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.69562887     iterations=     8 aa    -0.502082       -0.809016        0.479397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60816152     iterations=    11 aa    -0.926418         1.93371       -0.384471    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47096957     iterations=    11 aa     0.960836         1.66628         1.79482    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30584299     iterations=    16 aa    -0.222501        0.122149       -0.935975    
guidesymopt> BEST orientation guidesym value     -20.84381709     for aa     0.9008953927       -0.9805076910        -2.602774452     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5211041     RMS=    0.6327364281E-02
guidesymcheck> mean and sd:         0.4772134157        0.3527656950 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.0300542396        2.0300542396       -3.3624234894
guidesymcheck> mean and sd:         0.4861143525        0.3618121835 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.8991292675        2.7349772371       -3.4499264966
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78428 E=    -119.619638870328     steps=  100 RMS= 0.75569E-02 Markov E=    -120.521104120740     t=     4636.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78429 E=    -120.018637912129     steps=  101 RMS= 0.63938E-02 Markov E=    -120.521104120740     t=     4636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78430 E=    -120.262121781957     steps=   70 RMS= 0.65958E-02 Markov E=    -120.521104120740     t=     4636.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78431 E=    -119.614860305751     steps=   65 RMS= 0.64999E-02 Markov E=    -120.521104120740     t=     4636.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78432 E=    -120.025663733878     steps=  184 RMS= 0.66708E-02 Markov E=    -120.521104120740     t=     4636.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78433 E=    -120.235095960267     steps=   59 RMS= 0.76951E-02 Markov E=    -120.521104120740     t=     4636.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78434 E=    -119.945115517666     steps=  142 RMS= 0.79689E-02 Markov E=    -120.521104120740     t=     4636.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78435 E=    -120.540689180098     steps=   54 RMS= 0.73020E-02 Markov E=    -120.521104120740     t=     4636.8
guidesymopt> initial guidesym value for identity orientation=    -20.07024510    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81891588    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10830078     iterations=    12 aa      1.12288        0.456622         1.01206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10830078     iterations=     6 aa      1.06799       -0.455371       -0.381945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61954155     iterations=    10 aa    -0.218019        -1.32199        -1.75403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13047020     iterations=     8 aa      2.91157       -0.992579        0.771391E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27830107     iterations=     8 aa      1.60002       -0.959514         1.56442    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39726796     iterations=    16 aa      1.03017        0.971030        -2.56028    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38211842     iterations=     7 aa     -1.27415        0.278441         1.27980    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81891588     iterations=    11 aa     -2.38756        0.628911       -0.919101    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.21911918     iterations=     7 aa      1.67377       -0.100597E-01     1.77381    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10830078     iterations=     8 aa     -1.95430       -0.595984        0.617491    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59684783     iterations=     8 aa    -0.908788       -0.171764        -1.13980    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81891588     iterations=    29 aa     0.668655        0.554115        0.329288E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27830107     iterations=    10 aa     0.890080        -1.42346        0.886633    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13047020     iterations=    11 aa    -0.747344E-01    0.406525E-01    0.981180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38211842     iterations=     7 aa     0.778533         1.26374        -1.99588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31542733     iterations=     7 aa     0.847092        -2.02277       -0.879714    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60125191     iterations=    12 aa     -2.03981        0.696544        0.573913    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30895007     iterations=    13 aa     -1.79606        0.685517        -1.19481    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07304551     iterations=     9 aa    -0.913367        0.528886       -0.674937    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33706914     iterations=    10 aa    -0.283035        -1.09974       -0.937650    
guidesymopt> BEST orientation guidesym value     -20.81891588     for aa     -2.129713513       -0.8482222290       -0.3094511317     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5406892     RMS=    0.7301966880E-02
guidesymcheck> mean and sd:         0.4588220138        0.3644581571 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.1041262594        2.1041262594       -3.4154653131
guidesymcheck> mean and sd:         0.4483959606        0.3342394584 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.9488280184        3.0054522811       -3.3640868396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78436 E=    -119.741725103051     steps=   78 RMS= 0.66632E-02 Markov E=    -120.540689180098     t=     4636.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78437 E=    -120.540921772171     steps=   92 RMS= 0.62062E-02 Markov E=    -120.540689180098     t=     4637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78438 E=    -120.539276485055     steps=   72 RMS= 0.79099E-02 Markov E=    -120.540921772171     t=     4637.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78439 E=    -120.362110066881     steps=   78 RMS= 0.63201E-02 Markov E=    -120.539276485055     t=     4637.0
guidesymopt> initial guidesym value for identity orientation=    -20.29707231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84016040    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65955985     iterations=    12 aa     0.225993        0.662849       -0.979273    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48090428     iterations=    10 aa     0.635198       -0.956073        0.207026    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.84016040     iterations=     9 aa    -0.190820        -2.29862       -0.606425    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89310112     iterations=     8 aa      1.26392        0.726455E-01     1.39364    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45620274     iterations=     9 aa     0.856485        -1.42618        0.857976    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.03942568     iterations=    17 aa     0.299342        -2.31873         1.23165    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39788054     iterations=     7 aa     -2.16457         1.61656       -0.862614E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89310112     iterations=    20 aa     0.559299         2.20979        -1.30365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45273184     iterations=     7 aa      1.48663       -0.640051       -0.586785    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70105961     iterations=    10 aa    -0.678936        0.288434        0.993018    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20081547     iterations=     7 aa     -2.16813         1.14772         1.56120    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20081547     iterations=     7 aa      1.28183       -0.783509         2.21816    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59909597     iterations=    13 aa     0.202804        -1.63109        0.717269    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89310112     iterations=    11 aa      1.23844       -0.431135E-01     1.23476    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83872310     iterations=    12 aa    -0.904343        0.622553        -2.59757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39242606     iterations=    15 aa     0.529410       -0.180409         3.11203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43625630     iterations=     9 aa     -1.55402       -0.424307        0.956447    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.03942568     iterations=     8 aa     0.829686E-02     1.24006         1.66230    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65955985     iterations=    12 aa    -0.984658E-01    0.664181       -0.650995E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84016040     iterations=    17 aa    -0.787424        0.521442        0.927355    
guidesymopt> BEST orientation guidesym value     -21.03942568     for aa     0.2993421598        -2.318728602         1.231650999     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3621101     RMS=    0.6320148394E-02
guidesymcheck> mean and sd:         0.4334444772        0.3152449589 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        2.0847298771        2.0847298771       -3.4029932069
guidesymcheck> mean and sd:         0.4437399422        0.3094444868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.3761808739        1.6537515346       -3.3559606472
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78440 E=    -120.361274459008     steps=  112 RMS= 0.72039E-02 Markov E=    -120.362110066881     t=     4637.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78441 E=    -120.326326664151     steps=   90 RMS= 0.77399E-02 Markov E=    -120.361274459008     t=     4637.2
guidesymopt> initial guidesym value for identity orientation=    -20.10190322    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71657607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34631715     iterations=     9 aa      1.85374         1.27816         1.15754    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12440029     iterations=     9 aa     -2.78979       -0.790656       -0.575028    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30083904     iterations=     8 aa      1.69324         1.10965        -1.51311    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26438960     iterations=    16 aa     -1.13706        -1.17181        -1.15511    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66485166     iterations=    21 aa     0.980624       -0.996210        -2.50377    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25046927     iterations=    19 aa    -0.437383       -0.195211        -1.99390    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31649044     iterations=    11 aa    -0.356691       -0.227451         2.32995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32593724     iterations=    10 aa     -2.35516        0.638513E-01     1.32544    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35758673     iterations=    22 aa     -1.53151       -0.674272        0.910189    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.58521654     iterations=    11 aa    -0.646916        -1.25932        -2.06218    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62528893     iterations=    11 aa     0.589396        -1.13394         2.30394    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25057388     iterations=    11 aa    -0.849584         2.51551        -1.35105    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42382483     iterations=     9 aa      1.14089        -1.03952        -1.16808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25046927     iterations=    20 aa      2.67561         1.10538       -0.508998    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31649044     iterations=     8 aa    -0.363418       -0.173057         2.08730    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71657607     iterations=    16 aa     0.862586         1.09717        -2.05740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42382483     iterations=    15 aa     -1.69771       -0.236372        0.234346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30192947     iterations=     9 aa     -1.79423        -2.15375        -1.05744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26438960     iterations=    16 aa    -0.627103         1.54423        0.647556    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.71657607     iterations=    10 aa    -0.163424         1.13285       -0.662071    
guidesymopt> BEST orientation guidesym value     -20.71657607     for aa     0.8625855653         1.097167895        -2.057399654     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3263267     RMS=    0.7739890961E-02
guidesymcheck> mean and sd:         0.5292964193        0.4639260052 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      31        2.2098653031        2.2098653031       -3.2330181048
      37        2.3372468297        2.3372468297       -3.1674712236
guidesymcheck> suggest replacing atom       37 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78442 E=     -119.6794480602 steps=  116 RMS= 0.74459E-02                               t=     4637.3
guidesymcheck> suggest replacing atom       31 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78443 E=     -120.1237414394 steps=   83 RMS= 0.75794E-02                               t=     4637.3
guidesymcheck> mean and sd:         0.5018377343        0.3765602310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.8239484455        3.0163906661       -3.1776239316
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78444 E=    -119.890397907478     steps=  123 RMS= 0.70605E-02 Markov E=    -120.326326664151     t=     4637.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78445 E=    -120.079389457518     steps=  128 RMS= 0.66748E-02 Markov E=    -120.326326664151     t=     4637.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78446 E=    -120.418342998560     steps=   81 RMS= 0.72676E-02 Markov E=    -120.326326664151     t=     4637.5
guidesymopt> initial guidesym value for identity orientation=    -20.24416436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69822157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69822157     iterations=    10 aa     0.733006         2.16429        0.529930    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41237556     iterations=     9 aa     -1.18145         1.88345        -1.74576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29999389     iterations=    11 aa     -1.82312         1.48114       -0.905949    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48924877     iterations=    23 aa     0.645609        -1.69458        -1.54988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32193987     iterations=    10 aa     -1.57664        -2.07845       -0.863970    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74019532     iterations=    17 aa     0.533046E-02    -2.08249       -0.838132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60955056     iterations=    20 aa    -0.276257         2.12001       -0.903634    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48924877     iterations=    12 aa      1.49465       -0.489655       -0.207244    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41237556     iterations=    15 aa     0.255095        -2.25212         1.80235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12592988     iterations=     8 aa     0.134419       -0.771141         2.55111    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74019532     iterations=    13 aa     0.393176         1.28033        -1.67206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36686245     iterations=     8 aa      1.12320       -0.755023         1.31895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58376512     iterations=    11 aa     0.739968       -0.514306        0.682949    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33358286     iterations=     7 aa      1.31240         1.83571        -1.18303    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50810515     iterations=     8 aa    -0.790736        -1.63779        0.854674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58376512     iterations=    16 aa    -0.926558       -0.833533        -2.61560    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78090918     iterations=    11 aa     -1.76178        -1.09639       -0.956921E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48924877     iterations=    17 aa      1.51570        0.636137        0.905185    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36924314     iterations=    13 aa    -0.970938        0.554515       -0.550973    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39044097     iterations=    18 aa     -1.09580        0.185447        0.343378    
guidesymopt> BEST orientation guidesym value     -20.78090918     for aa     -1.761782221        -1.096389531       -0.9569212702E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4183430     RMS=    0.7267593275E-02
guidesymcheck> mean and sd:         0.5161965458        0.4661943722 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        3.0321380067        3.0321380067       -3.0834900064
guidesymcheck> mean and sd:         0.4731208688        0.3328544087 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8023038618        4.8344418684       -3.0834900064
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78447 E=    -120.419541082749     steps=   82 RMS= 0.70795E-02 Markov E=    -120.418342998560     t=     4637.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78448 E=    -118.043534429711     steps=   86 RMS= 0.59877E-02 Markov E=    -120.419541082749     t=     4637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78449 E=    -119.835981215561     steps=   70 RMS= 0.72949E-02 Markov E=    -120.419541082749     t=     4637.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78450 E=    -120.305468406958     steps=   86 RMS= 0.64848E-02 Markov E=    -120.419541082749     t=     4637.8
guidesymopt> initial guidesym value for identity orientation=    -20.21921066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06247100    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45680970     iterations=     7 aa     -2.58742         1.32827       -0.563522E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84966452     iterations=     9 aa    -0.192363        0.856178       -0.422908    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.06247100     iterations=    14 aa      2.17600        0.596444       -0.567176    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06247100     iterations=    35 aa     0.822377        -1.05790         2.60185    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52133606     iterations=    15 aa      2.56641       -0.395479        -1.67722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58848802     iterations=     7 aa      1.49400        -1.29581        0.361193    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97489548     iterations=     9 aa     -1.89512       -0.874485       -0.183930    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.06247100     iterations=    13 aa      2.15915        -1.58348        -1.35218    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06247100     iterations=    11 aa      1.87287         1.16874       -0.250339    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06247100     iterations=    26 aa    -0.944469         1.20983        -2.98100    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45680970     iterations=     6 aa     0.192902        0.231613         2.35902    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59340070     iterations=    10 aa    -0.594088         1.01712        -1.27070    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.06247100     iterations=    10 aa      2.06869        0.837805       -0.440947    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97489548     iterations=     9 aa    -0.579079         1.33248         2.44341    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58848802     iterations=     7 aa      1.55641        -1.23036        0.420266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89909843     iterations=    18 aa     -1.86946        0.671263        0.476238    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39627690     iterations=     8 aa    -0.132489        0.559153         2.46043    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56577469     iterations=     8 aa      1.60432        0.593500        -1.40555    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06247100     iterations=    23 aa    -0.667771       -0.668960        0.872193E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84966452     iterations=    25 aa     -2.45354        -1.35879        -1.30182    
guidesymopt> BEST orientation guidesym value     -21.06247100     for aa      2.175996070        0.5964443605       -0.5671763292     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3054684     RMS=    0.6484796800E-02
guidesymcheck> mean and sd:         0.4357720710        0.2959517277 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.6052670451        1.6052670451       -3.5123710176
guidesymcheck> mean and sd:         0.4534822960        0.3376199976 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.7944837944        2.0726874426       -3.0030180367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78451 E=    -119.362741763746     steps=  105 RMS= 0.79264E-02 Markov E=    -120.305468406958     t=     4637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78452 E=    -118.688296339594     steps=   97 RMS= 0.77923E-02 Markov E=    -120.305468406958     t=     4637.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78453 E=    -120.394074510503     steps=  105 RMS= 0.78932E-02 Markov E=    -120.305468406958     t=     4638.0
guidesymopt> initial guidesym value for identity orientation=    -19.89346828    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45754029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54384162     iterations=    13 aa     0.149807         1.84743       -0.669384    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20118018     iterations=    11 aa     -1.31064        -1.28327       -0.672233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15745116     iterations=     6 aa    -0.624971        0.206844         2.22561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45754029     iterations=     8 aa    -0.582305        0.432909        0.600980    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00933129     iterations=    11 aa      2.81343        0.633069       -0.271298    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20118018     iterations=    15 aa     0.735468         1.15573       -0.406661    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36767424     iterations=    11 aa      1.66869         2.03406        -1.10622    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15745116     iterations=     8 aa    -0.363265        0.424496         1.17382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10209452     iterations=    10 aa    -0.427789        0.122494E-01     1.22270    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37289009     iterations=    18 aa    -0.182986       -0.907347        0.982547    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09571596     iterations=     8 aa    -0.998049        0.374977       -0.240158    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95098698     iterations=    12 aa    -0.248601        -1.09176       -0.347068E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95098698     iterations=    10 aa     -2.75745        0.251797         1.72415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09571596     iterations=     7 aa    -0.192380         1.32351        -2.11945    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00933129     iterations=     7 aa    -0.377341        0.216999        -2.75694    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10209452     iterations=    10 aa    -0.441717       -0.656515E-01     1.56923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10209452     iterations=     7 aa    -0.294165        0.274032       -0.199691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91805364     iterations=     8 aa     -2.67781       -0.535566        0.477414    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36767424     iterations=    15 aa     -2.11648         1.06856        0.580468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09571596     iterations=     9 aa    -0.957387E-01     1.37591        -2.24317    
guidesymopt> BEST orientation guidesym value     -20.54384162     for aa     0.1498074887         1.847431690       -0.6693837485     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3940745     RMS=    0.7893171551E-02
guidesymcheck> mean and sd:         0.5057767800        0.4356582843 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0177717806        2.0177717806       -3.4326956554
guidesymcheck> mean and sd:         0.5111186288        0.4855527091 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.5779354883        4.5957072688       -3.4326956554
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78454 E=    -120.174726772027     steps=   52 RMS= 0.65954E-02 Markov E=    -120.394074510503     t=     4638.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78455 E=    -120.352702893524     steps=   94 RMS= 0.74011E-02 Markov E=    -120.394074510503     t=     4638.1
guidesymopt> initial guidesym value for identity orientation=    -19.80625856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35118789    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.43563144     iterations=     7 aa     0.765546        -2.28820         1.38121    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.75423886     iterations=    13 aa     -1.63846         1.13531        0.202945    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29510292     iterations=    14 aa     -1.05058        0.827063        -2.61920    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01353926     iterations=     5 aa     -1.04157       -0.513332         1.83215    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75423886     iterations=    13 aa     -1.15054         1.63142       -0.249877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.81813312     iterations=     8 aa     -1.79233         1.35269         1.43583    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81813312     iterations=     7 aa    -0.313722        -1.18260       -0.630744E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01353926     iterations=    12 aa    -0.228399         1.06874        -1.46842    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.01353926     iterations=     9 aa     0.241191         1.22662        -2.17799    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09065208     iterations=    10 aa     0.436097        -2.17121         1.75783    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35118789     iterations=    10 aa    -0.227675        -2.47662       -0.597820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14348526     iterations=    18 aa     -1.10373         1.42640        -1.47713    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14348526     iterations=    10 aa      1.32817        -1.02057        -1.11506    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43563144     iterations=    12 aa     -1.83328       -0.930614       -0.255861    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29510292     iterations=    11 aa    -0.691662       -0.635386       -0.892305E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82979391     iterations=    14 aa    -0.633944       -0.402409         1.65932    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77647383     iterations=     8 aa     -2.46385         1.32701        0.743339    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75423886     iterations=    13 aa     -1.16738        -1.24323        -2.62025    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42646277     iterations=    13 aa     -1.37294        -1.73417        0.193309    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.74545123     iterations=    11 aa      1.06640        -1.62498        0.684121    
guidesymopt> BEST orientation guidesym value     -20.75423886     for aa     -1.167377925        -1.243226482        -2.620252423     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3527029     RMS=    0.7401149470E-02
guidesymcheck> mean and sd:         0.4260194605        0.3702342887 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9992107969        1.9992107969       -3.1328705464
guidesymcheck> mean and sd:         0.4708106307        0.4901476536 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.9820245054        4.9812353023       -3.1328705464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78456 E=    -118.127732031473     steps=  109 RMS= 0.67443E-02 Markov E=    -120.352702893524     t=     4638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78457 E=    -120.187422235506     steps=   77 RMS= 0.72020E-02 Markov E=    -120.352702893524     t=     4638.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78458 E=    -120.615578811658     steps=  110 RMS= 0.76005E-02 Markov E=    -120.352702893524     t=     4638.3
guidesymopt> initial guidesym value for identity orientation=    -19.53445101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31485512    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98469165     iterations=    11 aa    -0.149530         1.99815       -0.321596    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85790574     iterations=    16 aa     -1.47154        0.141187         1.33859    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.47353662     iterations=     7 aa     -1.41788       -0.594033       -0.320084    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18468408     iterations=    23 aa      1.20100         1.84464        0.268355    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.00125546     iterations=     8 aa     0.514484         1.28212       -0.129438    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72568098     iterations=     8 aa     -1.81951       -0.120105        -1.98994    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63901176     iterations=     9 aa      2.78484       -0.729990       -0.470843    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.42045521     iterations=    10 aa    -0.351982        -1.80642       -0.570869    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00125546     iterations=    16 aa     -1.92129       -0.547244        -1.37807    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24211002     iterations=    13 aa    -0.154025        -1.09878        -1.68775    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.34336666     iterations=    14 aa    -0.562797        0.674153        -1.54170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85790574     iterations=     7 aa     -1.70211        -1.64565        -1.87470    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18468408     iterations=     8 aa    -0.563754       -0.775108        0.344521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.64294164     iterations=     7 aa     -1.04505       -0.728667         2.07223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72627746     iterations=    19 aa     0.452477        0.557918        -2.00799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.83809686     iterations=    15 aa    -0.882243       -0.932679E-01     1.98035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72568098     iterations=    16 aa     -1.90820        0.974084E-01    -2.14510    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.31485512     iterations=     8 aa    -0.116109        -1.27757        -1.59808    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17318418     iterations=    13 aa     -2.14372        0.933899        -1.18445    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00125546     iterations=     9 aa    -0.175052        -1.76213        0.297833    
guidesymopt> BEST orientation guidesym value     -20.31485512     for aa    -0.1161094737        -1.277572478        -1.598078990     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6155788     RMS=    0.7600463158E-02
guidesymcheck> mean and sd:         0.5079233358        0.4153829344 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4984232498        0.4030972644 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7171206621        3.4342413242       -3.5135654057
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78459 E=    -120.013350679507     steps=  181 RMS= 0.67303E-02 Markov E=    -120.615578811658     t=     4638.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78460 E=    -118.865272482276     steps=   88 RMS= 0.69341E-02 Markov E=    -120.615578811658     t=     4638.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78461 E=    -120.932609087818     steps=  181 RMS= 0.61736E-02 Markov E=    -120.615578811658     t=     4638.6
guidesymopt> initial guidesym value for identity orientation=    -20.07714247    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23644679    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70152971     iterations=    12 aa     0.580959E-01     1.12282         1.48377    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25207470     iterations=    26 aa     0.325024        -2.27987        -1.21605    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.70512867     iterations=    16 aa    -0.494726        0.616822       -0.264149E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53972680     iterations=    18 aa     -2.21128        0.256528         1.23381    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48175234     iterations=     8 aa     -1.41859        -1.93648        -1.46912    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53972680     iterations=    27 aa      1.02465       -0.655839        0.971811    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32506952     iterations=    13 aa     0.440950E-01     1.53529        0.445195    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72532864     iterations=    29 aa     0.172664         2.74827        -3.61298    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.72532864     iterations=    10 aa      2.30954       -0.884352E-02   -0.828309    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70152971     iterations=    20 aa      1.12763       -0.240807        -1.64404    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03880597     iterations=     7 aa    -0.364537        0.302757         1.76576    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24732137     iterations=    13 aa      1.54183       -0.128295        -1.16836    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23301040     iterations=    16 aa     0.220472        -2.17124        -1.76761    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76755531     iterations=     9 aa     -1.65113         1.20474        0.192457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20810092     iterations=     7 aa     0.307666       -0.779412       -0.387748    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23644679     iterations=     9 aa      1.44587        -2.84360        0.420803    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21894826     iterations=     8 aa     0.219956E-01     2.44336         1.61397    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72532864     iterations=    10 aa      2.33678       -0.269265       -0.937509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21894826     iterations=     9 aa      1.43937        -1.70018        -1.30097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53972680     iterations=    18 aa      1.11192       -0.551993         1.16035    
guidesymopt> BEST orientation guidesym value     -20.76755531     for aa     -1.651125802         1.204743043        0.1924568199     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9326091     RMS=    0.6173605988E-02
guidesymcheck> mean and sd:         0.4732566112        0.3990825425 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.2582932740        2.2582932740       -3.1773901688
guidesymcheck> mean and sd:         0.4618681852        0.3408263727 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78462 E=    -120.930948244947     steps=   63 RMS= 0.70904E-02 Markov E=    -120.932609087818     t=     4638.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78463 E=    -120.207629927729     steps=   89 RMS= 0.79107E-02 Markov E=    -120.930948244947     t=     4638.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78464 E=    -120.352701007226     steps=  123 RMS= 0.69083E-02 Markov E=    -120.930948244947     t=     4638.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78465 E=    -120.374226925081     steps=  130 RMS= 0.68053E-02 Markov E=    -120.930948244947     t=     4638.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78466 E=    -119.995353830126     steps=  105 RMS= 0.63319E-02 Markov E=    -120.930948244947     t=     4638.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78467 E=    -120.353475906735     steps=   94 RMS= 0.65575E-02 Markov E=    -120.930948244947     t=     4639.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78468 E=    -120.311889692700     steps=   67 RMS= 0.75117E-02 Markov E=    -120.930948244947     t=     4639.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78469 E=    -120.409291652369     steps=   75 RMS= 0.69524E-02 Markov E=    -120.930948244947     t=     4639.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78470 E=    -120.288467768454     steps=  125 RMS= 0.69405E-02 Markov E=    -120.930948244947     t=     4639.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78471 E=    -120.355240404737     steps=   87 RMS= 0.66886E-02 Markov E=    -120.930948244947     t=     4639.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78472 E=    -120.839080870102     steps=   61 RMS= 0.79430E-02 Markov E=    -120.930948244947     t=     4639.2
Acceptance ratio for previous     50 steps=  0.3600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78473 E=    -119.657721765565     steps=  140 RMS= 0.49609E-02 Markov E=    -120.930948244947     t=     4639.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78474 E=    -118.864155304652     steps=  141 RMS= 0.77288E-02 Markov E=    -120.930948244947     t=     4639.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78475 E=    -120.247340982810     steps=  111 RMS= 0.73838E-02 Markov E=    -120.930948244947     t=     4639.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78476 E=    -120.923064077042     steps=   79 RMS= 0.65468E-02 Markov E=    -120.930948244947     t=     4639.5
guidesymopt> initial guidesym value for identity orientation=    -20.01127349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80582612    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24012465     iterations=     9 aa     -1.54911       -0.837895        -1.20873    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94445728     iterations=     7 aa      1.14523        -1.32899       -0.404714    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14093233     iterations=     9 aa     -1.41875       -0.458885        0.355662    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23797386     iterations=    25 aa      1.50005        -1.30819       -0.797866    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24012465     iterations=    11 aa    -0.813742         1.45198         1.23069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53062130     iterations=     9 aa     -2.19136        0.275667         1.26880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06215761     iterations=     8 aa     0.191588        0.180949       -0.472476    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07817399     iterations=     8 aa     -1.84545        -2.01152        0.419051    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55709312     iterations=    18 aa     0.413497        0.952321        0.831756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45242913     iterations=     6 aa     -1.04469        0.555000        0.847327    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35901246     iterations=    16 aa    -0.851370       -0.112464         2.50865    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45242913     iterations=     6 aa     0.678821         1.20973        -1.93841    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80582612     iterations=     7 aa     0.737888       -0.799598       -0.926891E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95777810     iterations=     8 aa    -0.955174         2.66176       -0.191741    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58932789     iterations=    20 aa      1.62618        -2.37711        -1.49531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23797386     iterations=    10 aa     0.623612        -2.16054        -1.47246    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23797386     iterations=    11 aa    -0.591058         1.32855        -1.75910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02300562     iterations=    10 aa     0.517539        0.512393         2.98545    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31278545     iterations=    11 aa     -2.04045         1.14158         1.78496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55709312     iterations=    25 aa    -0.955397        -1.95401        0.477451    
guidesymopt> BEST orientation guidesym value     -20.80582612     for aa    -0.4546537930        -1.257657976        -2.013188858     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9230641     RMS=    0.6546762150E-02
guidesymcheck> mean and sd:         0.4595038308        0.3419099105 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4693232248        0.4217820217 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      39        2.0005530758        3.3517753114       -4.0959876772
      21        2.3407347523        3.2740504184       -3.3002977628
guidesymcheck> suggest replacing atom       21 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78477 E=     -119.2561637795 steps=   75 RMS= 0.57736E-02                               t=     4639.6
guidesymcheck> suggest replacing atom       39 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78478 E=     -119.7892803358 steps=  102 RMS= 0.64352E-02                               t=     4639.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78479 E=    -119.720208131860     steps=  126 RMS= 0.79818E-02 Markov E=    -120.923064077042     t=     4639.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78480 E=    -120.652221450116     steps=  102 RMS= 0.57094E-02 Markov E=    -120.923064077042     t=     4639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78481 E=    -119.755032155851     steps=  101 RMS= 0.48085E-02 Markov E=    -120.923064077042     t=     4639.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78482 E=    -119.563057041320     steps=  102 RMS= 0.56103E-02 Markov E=    -120.923064077042     t=     4639.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78483 E=    -119.128605870469     steps=  124 RMS= 0.65342E-02 Markov E=    -120.923064077042     t=     4640.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78484 E=    -120.926333822429     steps=   99 RMS= 0.73795E-02 Markov E=    -120.923064077042     t=     4640.0
guidesymopt> initial guidesym value for identity orientation=    -20.06104630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65774796    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58689772     iterations=    15 aa      2.29626       -0.747624        0.494699    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54448884     iterations=    15 aa     -2.32486        0.553610E-01   -0.809770    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27849634     iterations=    13 aa     -1.22040         1.80497        -1.83633    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73907889     iterations=    18 aa    -0.517808       -0.829597        0.426776    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22296981     iterations=    11 aa      1.37841        -1.12192        -1.13597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27849634     iterations=    13 aa     0.214060         1.67145         1.71299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.22022475     iterations=    14 aa      1.60846        -2.77559        0.403225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58689772     iterations=    10 aa     0.124783        0.880570        -1.65584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27849634     iterations=     8 aa     0.175391        -2.12401         1.76670    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08072621     iterations=    12 aa     -2.14964        0.429011       -0.384433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33624448     iterations=    11 aa     -1.38583         1.59935         1.43026    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58689772     iterations=     8 aa    -0.767525        0.273950        0.928320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43061627     iterations=    15 aa      1.58901        0.105902         2.15431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33624448     iterations=    11 aa      1.13712        -1.12472         1.90266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65774796     iterations=     8 aa     -1.38766         2.08132         1.62365    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33113979     iterations=    13 aa    -0.374238         1.70203         1.80166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22022475     iterations=    16 aa    -0.482459E-02    0.379570         2.79827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33113979     iterations=    10 aa     -1.40727       -0.952290       -0.752264E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03070846     iterations=     6 aa    -0.287482         2.48927        0.313296    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73907889     iterations=    12 aa     0.896393E-02     2.31474        0.862915    
guidesymopt> BEST orientation guidesym value     -20.73907889     for aa    -0.5178075846       -0.8295968089        0.4267758321     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9263338     RMS=    0.7379458768E-02
guidesymcheck> mean and sd:         0.4820146085        0.3372570667 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4742522032        0.2998413571 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78485 E=    -119.711590372613     steps=   92 RMS= 0.73965E-02 Markov E=    -120.926333822429     t=     4640.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78486 E=    -120.932619980190     steps=  100 RMS= 0.62087E-02 Markov E=    -120.926333822429     t=     4640.2
guidesymopt> initial guidesym value for identity orientation=    -20.08934749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13297206    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35312148     iterations=     9 aa     0.262539       -0.322449         2.91490    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.35312148     iterations=    11 aa      1.69546        -2.68131       -0.439538    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21429081     iterations=     9 aa     -2.85286        0.335571       -0.123353    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21429081     iterations=     8 aa     0.141964       -0.369603        -2.76895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11317538     iterations=    13 aa     0.501743E-01   -0.543811        -1.39722    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23129318     iterations=     7 aa    -0.977976         1.13630        -1.15090    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81362602     iterations=    20 aa    -0.325804         1.11454         2.09210    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57635475     iterations=    13 aa     -1.83181        0.992836        0.813454    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81362602     iterations=     9 aa    -0.602557        -2.20438        0.650563    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46305110     iterations=     9 aa    -0.369515         1.11194       -0.550105    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.81362602     iterations=    18 aa      1.02291       -0.707077        -2.37423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57635475     iterations=    22 aa      1.17354       -0.465288         1.33676    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57635475     iterations=    14 aa      1.49769        0.285588         2.27069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79274842     iterations=    14 aa     0.812962        -1.09429         2.57962    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78743479     iterations=    10 aa      1.30193         2.12483        -1.47371    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17012074     iterations=    19 aa     -1.41072        0.803025       -0.869448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23129318     iterations=    14 aa     0.870921        -1.75797        -1.34031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17012074     iterations=    10 aa     0.704299         1.77158         1.71711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46305110     iterations=    20 aa    -0.761518        -2.08593        -1.20265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73079382     iterations=    22 aa     0.987336        -2.14787       -0.243170    
guidesymopt> BEST orientation guidesym value     -20.81362602     for aa    -0.6025574677        -2.204376294        0.6505634078     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9326200     RMS=    0.6208732905E-02
guidesymcheck> mean and sd:         0.4555154432        0.3413020913 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8553736763        1.8553736763       -3.1867975807
guidesymcheck> mean and sd:         0.4252644589        0.2837592088 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78487 E=    -119.462326782772     steps=  119 RMS= 0.71186E-02 Markov E=    -120.932619980190     t=     4640.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78488 E=    -119.544937069842     steps=   86 RMS= 0.79641E-02 Markov E=    -120.932619980190     t=     4640.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78489 E=    -119.945717817636     steps=  147 RMS= 0.67164E-02 Markov E=    -120.932619980190     t=     4640.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78490 E=    -119.684969509812     steps=  104 RMS= 0.44860E-02 Markov E=    -120.932619980190     t=     4640.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78491 E=    -120.896417983340     steps=   90 RMS= 0.57611E-02 Markov E=    -120.932619980190     t=     4640.5
guidesymopt> initial guidesym value for identity orientation=    -20.04569184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61222601    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19741703     iterations=     8 aa     -1.52991         1.31388        -1.50275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19161568     iterations=    12 aa     -2.41541        0.464728E-01    -1.15040    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14521397     iterations=     8 aa     0.196738        0.239705         1.36597    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18506345     iterations=     8 aa      2.82020       -0.984749       -0.349631    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61278169     iterations=    12 aa    -0.130176        0.795053       -0.914755    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61747547     iterations=    18 aa      2.12492        0.728264       -0.476258    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20334635     iterations=    17 aa     -1.11362       -0.234160         1.10341    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.71036957     iterations=    13 aa     0.403493         2.28663        -1.09258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08997307     iterations=    12 aa    -0.878225        -1.62945         1.93043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05242123     iterations=    11 aa    -0.552145         1.93557        -1.61257    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61278169     iterations=    14 aa      1.73468        -1.61791        0.169114    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19161568     iterations=     7 aa      1.12430        0.158021        -1.64527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18506345     iterations=     7 aa    -0.541299E-01     2.95384        0.307172    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.71036957     iterations=    11 aa      2.41504         1.62184        -1.63464    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08997307     iterations=    13 aa    -0.853556         1.39479        -1.34384    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52824991     iterations=     9 aa    -0.439772         2.20829         1.25821    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61278169     iterations=    16 aa    -0.899847       -0.222258E-01     1.79214    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08684235     iterations=     8 aa    -0.785893         1.85502         1.33703    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83692869     iterations=    17 aa     -1.95925         1.89715        -1.36676    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61222601     iterations=    11 aa     -1.27255        -2.22746        -1.00147    
guidesymopt> BEST orientation guidesym value     -20.83692869     for aa     -1.959251648         1.897153113        -1.366762609     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8964180     RMS=    0.5761136554E-02
guidesymcheck> mean and sd:         0.4587273759        0.4160442926 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.7812090891        2.7812090891       -3.5835940782
guidesymcheck> mean and sd:         0.4308510917        0.3247709947 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7892314373        4.5704405264       -3.5835940782
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78492 E=    -119.939619123092     steps=   67 RMS= 0.67264E-02 Markov E=    -120.896417983340     t=     4640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78493 E=    -120.881933446978     steps=   63 RMS= 0.74667E-02 Markov E=    -120.896417983340     t=     4640.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78494 E=    -120.554198839061     steps=   60 RMS= 0.63524E-02 Markov E=    -120.896417983340     t=     4640.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78495 E=    -120.943521357178     steps=   76 RMS= 0.64626E-02 Markov E=    -120.896417983340     t=     4640.7
guidesymopt> initial guidesym value for identity orientation=    -20.02535249    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44243444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25653580     iterations=    24 aa    -0.970850        -1.36887         1.80513    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32741679     iterations=    10 aa     -2.32706         2.10836        0.431190    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60644232     iterations=    11 aa     0.829016        0.933961        0.223705    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32741679     iterations=     8 aa     -1.10190         2.81226        0.390411    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55824197     iterations=    14 aa     0.729433        0.816497        -2.62492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44243444     iterations=     7 aa      1.51039        -1.30659        0.272800    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42889102     iterations=    11 aa     -1.57578         1.20402        0.793332    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28016175     iterations=     8 aa    -0.940788        0.261691        0.513936    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17710089     iterations=    15 aa      1.38173         1.67259        0.948834    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25653580     iterations=    11 aa     -1.36056       -0.505125        0.867183    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25653580     iterations=    13 aa     0.157747        -2.19258        -1.78888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10536771     iterations=    17 aa     0.893202E-01    -1.25371        0.586186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17656190     iterations=     9 aa    -0.651181        -1.48748       -0.163713    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.85811026     iterations=    12 aa     0.676217       -0.723388       -0.524909E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57709609     iterations=    10 aa      2.34724       -0.153129E-01   -0.835670    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25693133     iterations=    11 aa     -1.52536       -0.733756        -1.82212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32741679     iterations=     9 aa     0.209167       -0.329058         2.78581    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55824197     iterations=    11 aa     -2.81911        -1.28108        -1.23393    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.90651705     iterations=    16 aa     0.833857        0.418073       -0.444984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42889102     iterations=     9 aa     0.529207        -1.12541        0.199954    
guidesymopt> BEST orientation guidesym value     -20.90651705     for aa     0.8338570376        0.4180734759       -0.4449839598     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9435214     RMS=    0.6462640118E-02
guidesymcheck> mean and sd:         0.4461278745        0.3458189976 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8923172367        1.8923172367       -3.1963480377
guidesymcheck> mean and sd:         0.4635151903        0.3633650352 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.9591310589        3.8514482956       -3.1963480377
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78496 E=    -120.904291619661     steps=   52 RMS= 0.55683E-02 Markov E=    -120.943521357178     t=     4640.8
guidesymopt> initial guidesym value for identity orientation=    -19.96440724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92433647    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00846906     iterations=     9 aa     0.277540         1.34004         2.52658    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92433647     iterations=    11 aa    -0.245227         1.09589         1.98540    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20342811     iterations=    10 aa     0.975064         1.93446        -1.72925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53226199     iterations=    11 aa     0.390137        -1.10820         2.09998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31543397     iterations=    11 aa      2.01242       -0.657006E-01    -1.40522    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47522201     iterations=    12 aa     0.273145E-01    -1.23920       -0.554947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43936933     iterations=    11 aa    -0.423684       -0.705720        0.179455    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03969347     iterations=     9 aa    -0.161090        0.715739         2.57952    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53226199     iterations=    11 aa      2.06910        0.824127       -0.417621    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56099972     iterations=    10 aa    -0.268938        -1.21677         1.09112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46290478     iterations=    10 aa     -1.12796        -2.02178        -1.36931    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92433647     iterations=    12 aa     -1.69576        -1.42312       -0.797565E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64313302     iterations=    24 aa     -1.17171        -2.25503       -0.978101    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.92433647     iterations=    17 aa     0.934055        -1.00484        -2.73946    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08628038     iterations=     8 aa     0.897015E-01    -2.71074        0.105608    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.09361448     iterations=    10 aa     -1.70564       -0.839436         1.16949    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56147837     iterations=    18 aa     -2.01334        0.895896        -1.43199    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31543397     iterations=     9 aa     -1.44576       -0.359814        -1.21598    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29331591     iterations=     7 aa     -1.51401         1.49059        -1.61235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08692313     iterations=    18 aa     0.258668       -0.202387        -1.67950    
guidesymopt> BEST orientation guidesym value     -20.92433647     for aa     -1.968661073        -1.036160566       -0.2439012761     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9042916     RMS=    0.5568289015E-02
guidesymcheck> mean and sd:         0.4461209000        0.3429921885 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.8053085587        1.8053085587       -3.1662525638
guidesymcheck> mean and sd:         0.4427045068        0.3301620299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.7271373726        3.5324459313       -3.1662525638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78497 E=    -120.598612764787     steps=   68 RMS= 0.78899E-02 Markov E=    -120.904291619661     t=     4640.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78498 E=    -120.587198318424     steps=  136 RMS= 0.69425E-02 Markov E=    -120.904291619661     t=     4641.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78499 E=    -120.594757635282     steps=   68 RMS= 0.71598E-02 Markov E=    -120.904291619661     t=     4641.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78500 E=    -120.349305058267     steps=   67 RMS= 0.75107E-02 Markov E=    -120.904291619661     t=     4641.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78501 E=    -120.920722242462     steps=   59 RMS= 0.70583E-02 Markov E=    -120.904291619661     t=     4641.1
guidesymopt> initial guidesym value for identity orientation=    -19.97890924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45615582    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83058313     iterations=    10 aa      1.56875         2.15611        -1.38682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45615582     iterations=     8 aa     0.904286        -1.94759       -0.277280    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40308655     iterations=    10 aa     0.805622       -0.958258        0.644557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12662443     iterations=    11 aa    -0.106153        -1.85664        0.325273    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.83058313     iterations=    14 aa     -2.26684        0.228067        0.748839    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83058313     iterations=    15 aa     0.565872         2.35643        -1.09285    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.87511485     iterations=    16 aa    -0.765386        -2.13845        0.569885    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26506525     iterations=    17 aa      2.07269        -1.03301        -1.87202    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40308655     iterations=     9 aa    -0.220845        -1.25447       -0.871858    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.87511485     iterations=    17 aa     0.547150        0.765295        0.454433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54041735     iterations=    27 aa      2.31933       -0.680882        0.731470    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.87511485     iterations=    13 aa      1.02078        -2.38225         1.24520    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20233701     iterations=     9 aa    -0.288674       -0.550316       -0.547141    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20233701     iterations=    15 aa     -2.49129         1.35685        0.858762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49951979     iterations=    21 aa      1.91783         1.12588       -0.265927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21338414     iterations=    11 aa     -1.46581       -0.540979        0.823722    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23353937     iterations=    19 aa      1.01743         2.50511         1.64263    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09099096     iterations=     8 aa     0.274226       -0.166298        -1.06860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23353937     iterations=    16 aa     -1.09278       -0.580591         1.58940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22052288     iterations=     9 aa      1.92137        -1.01380        0.832144E-01
guidesymopt> BEST orientation guidesym value     -20.87511485     for aa     0.5471504417        0.7652948653        0.4544333092     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9207222     RMS=    0.7058330265E-02
guidesymcheck> mean and sd:         0.4516506508        0.3556797131 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.1108424124        2.1108424124       -3.3621177312
guidesymcheck> mean and sd:         0.4601748405        0.4101466621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.6921413191        4.8029837315       -3.3621177312
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78502 E=    -119.784778575467     steps=   71 RMS= 0.47588E-02 Markov E=    -120.920722242462     t=     4641.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78503 E=    -119.841796558497     steps=  110 RMS= 0.74020E-02 Markov E=    -120.920722242462     t=     4641.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78504 E=    -120.905283997376     steps=   75 RMS= 0.62660E-02 Markov E=    -120.920722242462     t=     4641.3
guidesymopt> initial guidesym value for identity orientation=    -19.88560064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50989382    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50989382     iterations=    32 aa      2.56303        0.240627         1.00848    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34629836     iterations=    10 aa    -0.262048        -1.22473        -1.11272    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92063880     iterations=     9 aa     0.410667        0.382673        0.515963    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13597958     iterations=     9 aa    -0.214238        -2.28911        -1.93497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39013381     iterations=    18 aa      2.12971       -0.763999        -1.31248    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88069701     iterations=    16 aa    -0.677624        -2.19286        0.616216    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39013381     iterations=    11 aa    -0.261300        -1.20740         1.09603    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50989382     iterations=    15 aa    -0.609562        0.577797        0.445886    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13597958     iterations=    23 aa     -1.41409       -0.200135        0.562344    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22937958     iterations=    16 aa     -1.81813         2.31116        0.486576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22937958     iterations=    18 aa      2.87685        -1.02176       -0.560454    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99246444     iterations=     8 aa    -0.689850E-01    0.163924       -0.586135    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.75441602     iterations=    14 aa     0.835347       -0.524778        0.384528    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.02782567     iterations=    10 aa     0.172063       -0.336881        -2.03130    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34629836     iterations=    10 aa     -2.31781       -0.118071         1.44345    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39013381     iterations=     9 aa      2.13053       -0.189575        -1.03208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15004726     iterations=    15 aa     0.372467        -2.26053        -1.26883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22937958     iterations=     8 aa     0.247841E-01   -0.380419         1.00875    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88069701     iterations=    24 aa    -0.434853        -2.28642        0.729117    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50989382     iterations=    23 aa      1.26924        -1.92907        0.682532E-02
guidesymopt> BEST orientation guidesym value     -20.88069701     for aa    -0.4348526616        -2.286415109        0.7291167440     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9052840     RMS=    0.6266027083E-02
guidesymcheck> mean and sd:         0.4666625785        0.4330141318 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.8658945815        2.8658945815       -3.5086382855
guidesymcheck> mean and sd:         0.4317981240        0.3457728236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.0300745922        4.8959691737       -3.5086382855
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78505 E=    -120.550589220802     steps=  157 RMS= 0.72122E-02 Markov E=    -120.905283997376     t=     4641.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78506 E=    -120.534283525866     steps=   70 RMS= 0.54288E-02 Markov E=    -120.905283997376     t=     4641.4
guidesymopt> initial guidesym value for identity orientation=    -20.06872600    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59441251    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87881843     iterations=    14 aa    -0.181801        -1.25436        -1.67954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39792988     iterations=    15 aa     -1.44821       -0.530719        0.471207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67667582     iterations=     4 aa      2.52337       -0.814960        0.653921    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02810944     iterations=    22 aa     -2.13961       -0.703221       -0.424601    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19698279     iterations=    13 aa     -2.49914         1.44380       -0.179872    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37190916     iterations=     8 aa      1.61770        0.124631        -1.92511    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.02810944     iterations=    23 aa    -0.742971        -2.15805        0.576948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.77178232     iterations=    14 aa     0.706578        -2.23403       -0.310927    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02810944     iterations=     9 aa     0.380686        -2.42956         1.04248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39792988     iterations=     9 aa     -1.47296        0.498148       -0.606980    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86033896     iterations=    19 aa      1.17302         1.87139        0.286670    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43184473     iterations=     8 aa    -0.447480         1.88507         1.14427    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.86033896     iterations=    14 aa     -1.36763         2.25569         1.32303    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27316724     iterations=    10 aa      2.83059        0.253566       -0.142680    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24224525     iterations=    11 aa    -0.138989         1.93269        0.479994    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59441251     iterations=    12 aa     -1.39414       -0.536637         2.13950    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02810944     iterations=    11 aa     0.218641        0.960867         1.18428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37828609     iterations=    12 aa      1.05286         2.00348         1.26429    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65411173     iterations=     8 aa      1.21712       -0.526538         1.28242    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02810944     iterations=    14 aa      1.03525       -0.246599        -1.72761    
guidesymopt> BEST orientation guidesym value     -21.02810944     for aa      1.035254388       -0.2465987723        -1.727607513     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5342835     RMS=    0.5428772353E-02
guidesymcheck> mean and sd:         0.4512326399        0.3323439780 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4591536058        0.3385615945 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78507 E=    -119.343683572081     steps=  141 RMS= 0.59136E-02 Markov E=    -120.534283525866     t=     4641.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78508 E=    -120.254811903325     steps=   80 RMS= 0.79819E-02 Markov E=    -120.534283525866     t=     4641.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78509 E=    -120.547413227939     steps=   66 RMS= 0.70316E-02 Markov E=    -120.534283525866     t=     4641.6
guidesymopt> initial guidesym value for identity orientation=    -20.10199316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64079314    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25742734     iterations=    11 aa    -0.251372         1.11875        -1.55472    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25209830     iterations=     7 aa     -2.86035        0.726304        0.976346    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80345439     iterations=    11 aa    -0.721243       -0.622096       -0.784644E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19334958     iterations=    14 aa    -0.136859        0.398493E-01    -1.51143    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86898754     iterations=    13 aa     0.101776        -1.18350        -1.30154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15062387     iterations=    13 aa     0.292768        0.233653E-01    0.128906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41777968     iterations=    10 aa      1.12084        -1.24944        -2.02841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15062387     iterations=    10 aa     -2.61756        -1.17012        0.167242    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.01109109     iterations=    23 aa     -1.28120        -1.82108        0.273223    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.01109109     iterations=    11 aa     -2.19837       -0.536342       -0.514199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64079314     iterations=    12 aa      1.90091       -0.696035        0.683021    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00125843     iterations=     9 aa      1.28711         2.62102       -0.714250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76569216     iterations=     8 aa      1.53989        -1.77693        0.420839E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28792332     iterations=     9 aa     -1.16636        -1.09138       -0.763664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40029629     iterations=    10 aa     -1.35127        -1.28422       -0.653939    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.01109109     iterations=    17 aa     0.960158        0.159809        -1.00790    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80345439     iterations=    13 aa      1.98837        0.964663       -0.339526    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86898754     iterations=    11 aa     0.473263        -1.01300       -0.679510    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69793985     iterations=    12 aa     -1.05511       -0.535436       -0.463543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32214894     iterations=    13 aa     -1.29375        -1.16804         1.31928    
guidesymopt> BEST orientation guidesym value     -21.01109109     for aa     -2.198365575       -0.5363417849       -0.5141994814     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5474132     RMS=    0.7031608080E-02
guidesymcheck> mean and sd:         0.4601516938        0.3344890289 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4515487626        0.3265141722 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78510 E=    -120.005336525026     steps=  107 RMS= 0.73839E-02 Markov E=    -120.547413227939     t=     4641.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78511 E=    -120.124093251876     steps=  115 RMS= 0.66525E-02 Markov E=    -120.547413227939     t=     4641.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78512 E=    -118.996828860373     steps=  160 RMS= 0.65894E-02 Markov E=    -120.547413227939     t=     4641.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78513 E=    -119.783138589595     steps=  114 RMS= 0.75632E-02 Markov E=    -120.547413227939     t=     4642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78514 E=    -120.113265291325     steps=  120 RMS= 0.73074E-02 Markov E=    -120.547413227939     t=     4642.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78515 E=    -120.065679345421     steps=   96 RMS= 0.78609E-02 Markov E=    -120.547413227939     t=     4642.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78516 E=    -120.644162370914     steps=   70 RMS= 0.74658E-02 Markov E=    -120.547413227939     t=     4642.1
guidesymopt> initial guidesym value for identity orientation=    -20.13913311    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51839689    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33086760     iterations=     9 aa     0.992466E-01     1.62530       -0.663636    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.61384703     iterations=    13 aa    -0.973889       -0.152059        -1.14933    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30823960     iterations=    12 aa    -0.744523        -1.25775        0.437368    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61384703     iterations=    22 aa     -1.07030        0.448351        -2.14100    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70097535     iterations=    22 aa     0.980687        -2.14846       -0.218089    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92411328     iterations=    12 aa     0.727281        0.570717       -0.722313E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61384703     iterations=    14 aa      1.79942         1.29965       -0.167520    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79777149     iterations=     9 aa      1.05540         1.26340         2.73291    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92411328     iterations=    15 aa     0.992880        0.303781E-01    -1.24418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61384703     iterations=    27 aa     0.465495        -1.07724         2.18959    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.92411328     iterations=    26 aa     0.765848        0.520411       -0.199330    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09034667     iterations=     9 aa    -0.307250       -0.208569        -2.25137    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34739988     iterations=     7 aa    -0.733812         1.24426         1.37122    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61384703     iterations=    19 aa    -0.857111E-01    -1.00032         1.30661    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18091875     iterations=    14 aa      2.18056        0.480985        -1.41443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22668236     iterations=     8 aa     0.261892        0.115295        0.643084    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20903632     iterations=    12 aa     0.867445        0.539664        0.900962    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79777149     iterations=    13 aa      1.15502        0.946785         2.44877    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44295887     iterations=     8 aa     -1.28553       -0.903800        0.889668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28878824     iterations=     8 aa     0.556641         2.35254         1.47780    
guidesymopt> BEST orientation guidesym value     -20.92411328     for aa     0.7658477260        0.5204107948       -0.1993303166     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6441624     RMS=    0.7465774410E-02
guidesymcheck> mean and sd:         0.4789447986        0.3675384656 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.9577498537        1.9577498537       -3.7745893627
guidesymcheck> mean and sd:         0.4788096222        0.4213921373 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.8257572056        4.7835070593       -3.7745893627
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78517 E=    -120.303842499970     steps=  107 RMS= 0.62683E-02 Markov E=    -120.644162370914     t=     4642.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78518 E=    -119.480003179314     steps=   80 RMS= 0.73248E-02 Markov E=    -120.644162370914     t=     4642.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78519 E=    -120.646025745759     steps=   62 RMS= 0.73579E-02 Markov E=    -120.644162370914     t=     4642.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78520 E=    -120.548475355766     steps=  110 RMS= 0.70230E-02 Markov E=    -120.646025745759     t=     4642.4
guidesymopt> initial guidesym value for identity orientation=    -20.11134420    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63193798    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35363562     iterations=    13 aa      1.27365        -1.02396       -0.853301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32582077     iterations=     6 aa      1.76906       -0.248479         2.32297    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.63193798     iterations=    11 aa      1.63376        0.976907        -2.80464    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.63070334     iterations=    12 aa     0.392333         2.24137        0.695821    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76386088     iterations=    17 aa     -3.03032       -0.981885        -1.23248    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27046242     iterations=    15 aa    -0.226988E-01    -1.56601        0.488020    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99824209     iterations=    11 aa     -2.19309       -0.552064       -0.503537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35363562     iterations=    10 aa    -0.394780         1.90615        -1.83468    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99824209     iterations=    12 aa     -1.00944        -2.00992        0.435850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34221762     iterations=    13 aa    -0.966704       -0.873760         1.47555    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63070334     iterations=     9 aa    -0.850182       -0.462526       -0.495473    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36428515     iterations=     9 aa      2.10068       -0.461136        -1.61649    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29344168     iterations=     7 aa    -0.948899        0.124193        -2.86626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63733056     iterations=     8 aa    -0.238332         2.17046         1.18075    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63193798     iterations=    20 aa    -0.941119        0.729987        0.391845    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21411822     iterations=    11 aa    -0.123654       -0.820181E-01   -0.537780E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63070334     iterations=     9 aa     -1.07555        0.725138        -2.44559    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81875705     iterations=    10 aa     -2.18376        -1.02306         1.33892    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99824209     iterations=    14 aa    -0.776254         1.09074         2.66470    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35924265     iterations=     8 aa    -0.456033         1.33660         1.12070    
guidesymopt> BEST orientation guidesym value     -20.99824209     for aa    -0.7762538804         1.090737479         2.664696748     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5484754     RMS=    0.7023009737E-02
guidesymcheck> mean and sd:         0.4750360473        0.3883191491 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.1303983904        2.1303983904       -3.7893054182
guidesymcheck> mean and sd:         0.4893619076        0.4442589146 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.8443136769        4.9747120674       -3.7893054182
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78521 E=    -119.752916481528     steps=   62 RMS= 0.68586E-02 Markov E=    -120.548475355766     t=     4642.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78522 E=    -119.993230648732     steps=   81 RMS= 0.61430E-02 Markov E=    -120.548475355766     t=     4642.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78523 E=    -118.455843372034     steps=  117 RMS= 0.70892E-02 Markov E=    -120.548475355766     t=     4642.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78524 E=    -119.610866063190     steps=  110 RMS= 0.69902E-02 Markov E=    -120.548475355766     t=     4642.6
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78525 E=    -120.543026109186     steps=   63 RMS= 0.74821E-02 Markov E=    -120.548475355766     t=     4642.7
guidesymopt> initial guidesym value for identity orientation=    -20.17032795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70624422    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70624422     iterations=    11 aa     0.401762        -2.37069       -0.492136    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.00943417     iterations=    28 aa     -2.30686       -0.123825       -0.710152    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67717358     iterations=    10 aa      1.18115         1.87185        0.263445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24226417     iterations=    16 aa      1.20038         1.57521        0.958559    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58918678     iterations=    12 aa     -1.98959        0.639582         1.07172    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62200394     iterations=    12 aa    -0.882911        0.595738        -2.65736    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.86497236     iterations=    13 aa     0.478036         2.28685        -1.15754    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61227899     iterations=     7 aa     0.934068       -0.925722        0.773067    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61227899     iterations=     9 aa     -2.34355       -0.423273         1.74322    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00943417     iterations=    13 aa     -1.35128        -1.76227        0.225383    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86497236     iterations=    14 aa     -2.23387       -0.868283         1.26115    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67717358     iterations=    15 aa    -0.457136       -0.837463        0.553712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40347379     iterations=    12 aa     0.823548        0.761441       -0.544268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21443194     iterations=    12 aa    -0.236155         1.41340       -0.205429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61248218     iterations=    18 aa    -0.447296        0.458047        0.715821    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86394142     iterations=    18 aa     0.626634       -0.769007       -0.233808    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.00943417     iterations=    25 aa     -1.92778         1.97634        -1.38288    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61227899     iterations=    10 aa     -1.69986         1.01377        0.938864    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.00943417     iterations=    22 aa     -2.08478       -0.812645       -0.375812    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63751463     iterations=     7 aa     -1.94821        -1.69545        -1.74137    
guidesymopt> BEST orientation guidesym value     -21.00943417     for aa     -1.351277192        -1.762273118        0.2253833898     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5430261     RMS=    0.7482147245E-02
guidesymcheck> mean and sd:         0.4864254776        0.4473130528 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.9072745470        2.9072745470       -3.8108211431
guidesymcheck> mean and sd:         0.4760465524        0.3933775086 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1575717126        5.0648462596       -3.8108211431
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78526 E=    -120.010810954310     steps=   77 RMS= 0.71494E-02 Markov E=    -120.543026109186     t=     4642.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78527 E=    -120.576565473983     steps=   79 RMS= 0.70979E-02 Markov E=    -120.543026109186     t=     4642.8
guidesymopt> initial guidesym value for identity orientation=    -19.92232990    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76853335    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96971557     iterations=     7 aa     -1.03476       -0.731345         1.64239    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43862540     iterations=    11 aa    -0.354555        -1.18831         1.00585    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30692873     iterations=     7 aa      1.10078         1.36776         1.19257    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20864429     iterations=    12 aa    -0.513778         2.48145        0.262475    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76853335     iterations=    13 aa     0.713339         2.42129        -1.25635    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20864429     iterations=     8 aa    -0.912703         2.39085        0.387501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19911121     iterations=    12 aa     -1.66537       -0.131971        0.379619    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.76853335     iterations=    10 aa      1.06924        0.388987         1.78963    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30692873     iterations=    19 aa    -0.674547         2.36407         2.31999    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23963768     iterations=    11 aa    -0.196971        0.375595        0.849205    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56077544     iterations=     7 aa     -1.01559       -0.513823        0.613088    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39509427     iterations=    15 aa    -0.837759        -2.52511       -0.819761    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37845226     iterations=    14 aa      1.32119       -0.937720        -2.12841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57174530     iterations=    16 aa    -0.896391        -1.11547        -1.99004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51194132     iterations=    13 aa    -0.626604        -1.25680        -1.36880    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.76853335     iterations=    19 aa     -2.24064       -0.880510         1.08035    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51194132     iterations=    10 aa     -1.16652         1.48831        0.442127    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51194132     iterations=     9 aa    -0.762416        -1.22118        -1.52536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23963768     iterations=     9 aa     0.350911        0.313759        -1.75853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34537238     iterations=    10 aa      1.97180       -0.356884        0.988373    
guidesymopt> BEST orientation guidesym value     -20.76853335     for aa      1.069241793        0.3889874194         1.789631328     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5765655     RMS=    0.7097871538E-02
guidesymcheck> mean and sd:         0.4797695330        0.3868573826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.4007831953        2.4007831953       -3.3706339390
guidesymcheck> mean and sd:         0.4832282794        0.3790695310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0771353341        3.4319818101       -2.9414487612
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78528 E=    -119.416863594625     steps=   75 RMS= 0.71334E-02 Markov E=    -120.576565473983     t=     4642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78529 E=    -119.699485349758     steps=   92 RMS= 0.79002E-02 Markov E=    -120.576565473983     t=     4642.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78530 E=    -119.422363105716     steps=  105 RMS= 0.76751E-02 Markov E=    -120.576565473983     t=     4643.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78531 E=    -120.282804355464     steps=   68 RMS= 0.78631E-02 Markov E=    -120.576565473983     t=     4643.0
guidesymopt> initial guidesym value for identity orientation=    -19.98441201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22568417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04790199     iterations=    12 aa     -1.80875        -2.36578       -0.236214    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.25349663     iterations=    13 aa     -2.02436        0.125270        -2.59337    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.29137955     iterations=    18 aa    -0.389113       -0.400047        0.125994    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12537506     iterations=    13 aa     0.685164        -2.66829        0.223329    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65539599     iterations=    31 aa     -1.85544       -0.954347       -0.155906    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42382994     iterations=     7 aa     -1.32904       -0.224481         1.63683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25349663     iterations=    17 aa      1.60757         1.24662        -1.28356    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.67225068     iterations=    12 aa     0.932250E-01    -1.10731        -1.46809    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22568417     iterations=     7 aa     0.529173        -1.65893       -0.523118    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18014945     iterations=     9 aa      1.52216        0.919794        -1.14431    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67225068     iterations=    15 aa     0.196233        -1.06722        -1.29315    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45027816     iterations=    22 aa     0.686468        -2.41992        -1.53026    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25349663     iterations=     8 aa     0.242058E-02    -1.32320       -0.542546E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42382994     iterations=     6 aa     -1.18702        0.305354        0.920073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48024718     iterations=     7 aa     -2.28291       -0.200283         1.48699    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18014945     iterations=    13 aa      2.03215        0.109193        -1.79738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42382994     iterations=    12 aa     0.548517E-01     1.30757        -1.45823    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29302830     iterations=     7 aa     -1.57021        0.260137        -1.85364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42382994     iterations=     9 aa      2.14183        0.769310         1.36563    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17691146     iterations=     8 aa    -0.569616         1.82296        -1.47434    
guidesymopt> BEST orientation guidesym value     -20.67225068     for aa     0.1962330108        -1.067220703        -1.293153065     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2828044     RMS=    0.7863085427E-02
guidesymcheck> mean and sd:         0.4907659565        0.3798619974 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        2.1470451684        2.1470451684       -3.1599590314
guidesymcheck> mean and sd:         0.4903777235        0.3816974063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.0351598713        3.3181079945       -2.9111795684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78532 E=    -118.036140105025     steps=   99 RMS= 0.59301E-02 Markov E=    -120.282804355464     t=     4643.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78533 E=    -119.857340960239     steps=  158 RMS= 0.64960E-02 Markov E=    -120.282804355464     t=     4643.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78534 E=    -119.455406454978     steps=  104 RMS= 0.69898E-02 Markov E=    -120.282804355464     t=     4643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78535 E=    -119.756559718350     steps=   95 RMS= 0.53099E-02 Markov E=    -120.282804355464     t=     4643.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78536 E=    -119.243575696377     steps=  159 RMS= 0.72166E-02 Markov E=    -120.282804355464     t=     4643.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78537 E=    -120.695876012967     steps=  135 RMS= 0.71543E-02 Markov E=    -120.282804355464     t=     4643.5
guidesymopt> initial guidesym value for identity orientation=    -20.00524690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.87407042    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31394220     iterations=     9 aa     -1.00085         1.92317        -2.24971    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87407042     iterations=     8 aa     0.982940       -0.432840        0.487181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22909988     iterations=     7 aa     -1.00774         1.48688       -0.918111    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45981884     iterations=    17 aa     -1.13238       -0.770829E-01    0.132662E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63300899     iterations=    17 aa      2.36515       -0.190139       -0.889826    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.87997546     iterations=     8 aa    -0.686950         1.06073         2.57999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79407308     iterations=    20 aa     -2.24996        0.450012        -1.15632    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.22909988     iterations=    15 aa     -1.27569         1.18691       -0.592029    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.87997546     iterations=    26 aa     0.970122       -0.805674        -2.57282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73714601     iterations=    15 aa     0.856391         1.76769        0.458478    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.79407308     iterations=    17 aa     -1.92343         1.87951        -1.61907    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45802802     iterations=    17 aa      2.67687       -0.942356E-01   -0.561933    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42251476     iterations=     8 aa      1.05513        -1.25676        0.384045    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63300899     iterations=    13 aa     -1.06899        0.445019        -2.10849    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38495619     iterations=     8 aa     -1.09500        -1.31796         1.22948    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15053104     iterations=     8 aa      2.81918        0.468650       -0.926196    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87407042     iterations=     9 aa      1.16176        0.663040         2.12534    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73714601     iterations=     9 aa      1.23608         1.49403        0.141317    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42251476     iterations=     7 aa     -1.86202       -0.183793         1.85985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.64294191     iterations=    13 aa    -0.109874         1.97747       -0.574670    
guidesymopt> BEST orientation guidesym value     -20.87997546     for aa     0.9701215688       -0.8056742360        -2.572819502     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6958760     RMS=    0.7154317184E-02
guidesymcheck> mean and sd:         0.4648860865        0.3058513334 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4966723368        0.3462390611 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78538 E=    -120.387657256678     steps=   89 RMS= 0.76798E-02 Markov E=    -120.695876012967     t=     4643.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78539 E=    -119.953161112844     steps=   89 RMS= 0.67723E-02 Markov E=    -120.695876012967     t=     4643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78540 E=    -120.637123509398     steps=   72 RMS= 0.64835E-02 Markov E=    -120.695876012967     t=     4643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78541 E=    -120.515854338402     steps=   72 RMS= 0.35633E-02 Markov E=    -120.695876012967     t=     4643.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78542 E=    -119.675651563186     steps=   87 RMS= 0.66037E-02 Markov E=    -120.695876012967     t=     4643.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78543 E=    -120.467846600728     steps=   91 RMS= 0.67545E-02 Markov E=    -120.695876012967     t=     4643.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78544 E=    -119.854637168913     steps=  117 RMS= 0.75657E-02 Markov E=    -120.695876012967     t=     4643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78545 E=    -118.549030924732     steps=   69 RMS= 0.75226E-02 Markov E=    -120.695876012967     t=     4643.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78546 E=    -120.180791949109     steps=   64 RMS= 0.69420E-02 Markov E=    -120.695876012967     t=     4644.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78547 E=    -120.870084609393     steps=   70 RMS= 0.79352E-02 Markov E=    -120.695876012967     t=     4644.0
guidesymopt> initial guidesym value for identity orientation=    -20.07154403    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53237461    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75078197     iterations=    14 aa      2.17772        -1.51978        -1.31049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15861841     iterations=     9 aa      2.99459        0.373702        0.596533E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37432594     iterations=     7 aa    -0.689233        0.213357         1.81813    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.76016141     iterations=    16 aa    -0.986117        -1.84792        0.349656    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.47303106     iterations=     8 aa    -0.889693       -0.437705E-01     1.66207    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78972579     iterations=    20 aa      1.03636       -0.252052        0.750957    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36156390     iterations=     8 aa     0.485610         1.55535        -1.21883    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36288155     iterations=    13 aa     -2.86805        0.197362       -0.455707E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47303106     iterations=     8 aa    -0.540052        0.569090        0.399669E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76016141     iterations=    15 aa     -1.57562         2.45702        -1.67901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23687885     iterations=    12 aa    -0.553889       -0.933828       -0.290587    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47303106     iterations=     9 aa    -0.860738        0.583810E-01     1.44413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33819005     iterations=    11 aa     0.945830        0.505614        -1.32756    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29490854     iterations=    13 aa     0.400056       -0.175839       -0.923468    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61588995     iterations=    19 aa      1.64612         1.07979       -0.397734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36195642     iterations=    18 aa     0.669672E-01    -1.52999        0.742270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24408486     iterations=     7 aa      1.08202         1.25442        0.610094    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47303106     iterations=     8 aa    -0.930705       -0.464643         2.42002    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61588995     iterations=    14 aa     0.532284        -1.32152         1.83997    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32514469     iterations=    10 aa      1.82320        0.636882         1.82085    
guidesymopt> BEST orientation guidesym value     -20.78972579     for aa      1.036356650       -0.2520518851        0.7509573095     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8700846     RMS=    0.7935233481E-02
guidesymcheck> mean and sd:         0.4913031325        0.3568097953 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5109550321        0.4434688195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.6573205565        3.9452444285       -3.7414898013
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78548 E=    -120.973535756515     steps=   64 RMS= 0.68669E-02 Markov E=    -120.870084609393     t=     4644.1
guidesymopt> initial guidesym value for identity orientation=    -20.09104217    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.17951883    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62004450     iterations=     8 aa     0.353166         2.34033        0.618856    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28263656     iterations=     7 aa     -1.80978         1.01686         1.33412    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78672426     iterations=     9 aa    -0.463759         1.20675         1.90033    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57383512     iterations=    11 aa    -0.556832E-01     1.37626        -1.25909    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60414767     iterations=    11 aa     -1.01550       -0.161632         1.97446    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51407903     iterations=    10 aa    -0.434872         2.21060         2.37386    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.17951883     iterations=    11 aa     -2.10501        -1.28023         1.35096    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52972094     iterations=    11 aa     0.913563         1.10368        0.439472    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.17951883     iterations=    13 aa     -2.09226        -1.32183         1.36489    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27215353     iterations=    10 aa     0.328827       -0.578689         1.02417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30500997     iterations=    15 aa     -1.15824        -1.70666       -0.476855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60414767     iterations=    13 aa      2.23810       -0.753737        0.590257    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97011325     iterations=    10 aa     -2.10344         1.74775        -1.26723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60414767     iterations=     8 aa      1.24401        -1.92132       -0.938889E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62004450     iterations=    15 aa    -0.655034       -0.554914       -0.203839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43820753     iterations=    10 aa     0.341307         1.58209        -1.03585    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73723336     iterations=     9 aa    -0.683674         2.12054         1.34024    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65619884     iterations=     6 aa     0.197887         1.11800         1.70990    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62004450     iterations=     6 aa     0.607250         2.25882        0.509054    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37597403     iterations=    14 aa     0.391722         1.32592        0.268875    
guidesymopt> BEST orientation guidesym value     -21.17951883     for aa     -2.092257931        -1.321831694         1.364885590     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9735358     RMS=    0.6866917108E-02
guidesymcheck> mean and sd:         0.4388306194        0.4006973376 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.4050705145        2.4050705145       -3.7158267267
guidesymcheck> mean and sd:         0.4291111463        0.3503731367 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6429120442        1.8721332162       -3.0214008622
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78549 E=    -120.851766489998     steps=   75 RMS= 0.57000E-02 Markov E=    -120.973535756515     t=     4644.2
guidesymopt> initial guidesym value for identity orientation=    -20.05973368    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74916677    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44823759     iterations=     8 aa     0.205202        -2.16647        -2.28112    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.44823759     iterations=    21 aa    -0.773356         1.87231        -1.85200    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62644164     iterations=    13 aa     -1.04995        0.445762E-01    -1.47795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48614590     iterations=     6 aa    -0.953692         1.70420         2.24038    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89556300     iterations=     6 aa     0.233155        -2.45343        0.931715    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62644164     iterations=    17 aa     -3.26588        0.755261         1.43772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48305501     iterations=     8 aa      2.15168         1.38488       -0.183807    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27428153     iterations=     9 aa      2.87849        0.175053       -0.200004    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42022120     iterations=     8 aa     -1.97853        -1.04217        -2.13480    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.21622346     iterations=     8 aa     0.972086E-01    -1.17571        -1.40897    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.21622346     iterations=    20 aa     0.658754         2.30011        -1.29529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62595583     iterations=     8 aa     -2.12182        0.939641       -0.949527    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70538945     iterations=     8 aa      2.35727         1.57815         1.25935    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48299020     iterations=    15 aa      1.87079        -1.18942       -0.610144E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09160060     iterations=     6 aa     0.706780        0.151624        -2.28537    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39695608     iterations=    18 aa     -2.88936        0.154442        0.618687E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21622346     iterations=     9 aa     -1.62988        -2.23384         1.63677    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27428153     iterations=    17 aa     0.754478E-01   -0.362524         2.40610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23569054     iterations=     8 aa      2.09556         1.63528       -0.711787    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58581342     iterations=    15 aa     -1.78251         1.68063         1.31376    
guidesymopt> BEST orientation guidesym value     -21.21622346     for aa     0.9720862898E-01    -1.175714512        -1.408966328     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8517665     RMS=    0.5700042116E-02
guidesymcheck> mean and sd:         0.4144036094        0.3346182017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266548038        0.3929252886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.2296907881        2.8972097794       -3.7320121382
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78550 E=    -120.934399836511     steps=   74 RMS= 0.68700E-02 Markov E=    -120.851766489998     t=     4644.3
guidesymopt> initial guidesym value for identity orientation=    -20.11587350    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20228797    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.76388332     iterations=    13 aa      1.33893         1.40946       -0.173139E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.20228797     iterations=    14 aa     -1.24323        -2.68805         1.69234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71287234     iterations=    11 aa      2.02731         1.39709        -1.69490    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70402512     iterations=    10 aa     0.603303        -2.25429       -0.373873    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.20228797     iterations=    12 aa      1.07863       -0.249380        0.850893    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70402512     iterations=    14 aa     -1.01406       -0.890666         3.01991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46705669     iterations=     8 aa     -1.00547        -1.55106        -1.51182    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35477499     iterations=     9 aa      2.47020        -1.70771       -0.401500    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61150588     iterations=     7 aa     0.391820        -1.07395         1.33074    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48260594     iterations=    10 aa    -0.504182        -1.27930         1.89594    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34790808     iterations=     9 aa    -0.401509        0.172163E-01     2.05709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35477499     iterations=    11 aa    -0.132688       -0.272788         1.09577    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48260594     iterations=    15 aa    -0.872214       -0.859841         1.18684    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52944410     iterations=     7 aa     -1.76741         1.08891        -1.62399    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48260594     iterations=     7 aa    -0.545050         1.39066        -2.24019    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.20228797     iterations=    12 aa     -1.61887        -2.24994         1.63717    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46705669     iterations=     9 aa     0.938927        -1.31311        0.284468    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70402512     iterations=    11 aa     -1.03769       -0.693927         2.80250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24086457     iterations=     8 aa    -0.823530        -2.99385       -0.198360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62811669     iterations=    11 aa     -1.53804        -1.55480        0.394914    
guidesymopt> BEST orientation guidesym value     -21.20228797     for aa      1.173887124        0.6924378795         2.170619709     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9343998     RMS=    0.6870031790E-02
guidesymcheck> mean and sd:         0.4155033152        0.3236662472 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4336587483        0.3909088910 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.2147238199        2.8569140100       -3.7202248481
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78551 E=    -120.665453385186     steps=  115 RMS= 0.75230E-02 Markov E=    -120.934399836511     t=     4644.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78552 E=    -119.234014619506     steps=  122 RMS= 0.64733E-02 Markov E=    -120.934399836511     t=     4644.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78553 E=    -120.106919610495     steps=   99 RMS= 0.77209E-02 Markov E=    -120.934399836511     t=     4644.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78554 E=    -119.143626956968     steps=  113 RMS= 0.51976E-02 Markov E=    -120.934399836511     t=     4644.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78555 E=    -120.292934986943     steps=   76 RMS= 0.62457E-02 Markov E=    -120.934399836511     t=     4644.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78556 E=    -119.819684669725     steps=   87 RMS= 0.71957E-02 Markov E=    -120.934399836511     t=     4644.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78557 E=    -119.271954514531     steps=   99 RMS= 0.65898E-02 Markov E=    -120.934399836511     t=     4644.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78558 E=    -120.960738139899     steps=   73 RMS= 0.34381E-02 Markov E=    -120.934399836511     t=     4644.7
guidesymopt> initial guidesym value for identity orientation=    -20.06525271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51328071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47290521     iterations=    10 aa     -1.12467       -0.587505E-01   -0.897937E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69378681     iterations=    10 aa    -0.241071        -1.23327         1.01083    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.95217402     iterations=     8 aa     0.687582        -2.45852         1.07514    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25388945     iterations=     9 aa      1.80527       -0.118000        0.421487E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52984641     iterations=     5 aa     -1.28760       -0.611538E-01    -2.00812    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30913042     iterations=    12 aa     0.687508E-01   -0.456142       -0.981222    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62738717     iterations=     7 aa     -1.45704        -1.63015        0.424039    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.17176124     iterations=    12 aa     -2.23449       -0.312444        0.975261    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61373745     iterations=    11 aa     0.104439       -0.961163         1.60417    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59174480     iterations=    10 aa    -0.971492        0.233947E-01     1.74833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47290521     iterations=    10 aa    -0.699021E-01    -1.55395         2.43852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52189000     iterations=    12 aa     0.333262         1.44950        -1.67108    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26899997     iterations=     9 aa      1.18323        -2.16669        0.211092    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52984641     iterations=     6 aa     -1.39618        0.262966        -2.39467    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30913042     iterations=    11 aa    -0.206297       -0.491921        -2.05143    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51328071     iterations=     9 aa     -1.89240       -0.248009         1.24760    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.95217402     iterations=    17 aa     0.284072        0.870433        0.991992    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75658609     iterations=    12 aa     -2.21291       -0.112898       -0.968155    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65441833     iterations=    13 aa     0.823007         1.94966        -1.12776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25929977     iterations=     8 aa    -0.414060E-01   -0.298957         1.64720    
guidesymopt> BEST orientation guidesym value     -21.17176124     for aa     -2.234491780       -0.3124436158        0.9752612774     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9607381     RMS=    0.3438070943E-02
guidesymcheck> mean and sd:         0.4233745046        0.3832696884 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.3267163255        2.3267163255       -3.6959246738
guidesymcheck> mean and sd:         0.4333667704        0.3600291745 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.6487321802        1.8555840368       -2.8385789054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78559 E=    -119.499237894842     steps=   74 RMS= 0.56974E-02 Markov E=    -120.960738139899     t=     4644.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78560 E=    -120.679535534056     steps=  140 RMS= 0.68351E-02 Markov E=    -120.960738139899     t=     4644.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78561 E=    -120.349584455580     steps=   57 RMS= 0.55443E-02 Markov E=    -120.960738139899     t=     4644.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78562 E=    -119.647333088252     steps=   99 RMS= 0.65135E-02 Markov E=    -120.960738139899     t=     4645.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78563 E=    -120.400712393695     steps=  146 RMS= 0.79034E-02 Markov E=    -120.960738139899     t=     4645.0
guidesymopt> initial guidesym value for identity orientation=    -20.06577038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.07635871    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52834726     iterations=     7 aa      1.98883        0.357795        0.131517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45426864     iterations=     7 aa     -1.06112       -0.563930         1.82697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61204133     iterations=    12 aa     0.682731        -2.27353       -0.502408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54301638     iterations=     7 aa      1.31452        -1.28355       -0.100831    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52834726     iterations=    15 aa     0.193360        -2.65342        -1.67409    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64400246     iterations=    22 aa      1.01410        -1.69546        -2.61062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52834726     iterations=    11 aa      1.92587        0.650848        0.318355    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17614944     iterations=    22 aa     0.645708         2.23958         1.81492    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61950836     iterations=    13 aa      1.34308       -0.800561         1.09323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42249469     iterations=     9 aa     -1.80240        -1.62710        0.742378    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54002231     iterations=    11 aa    -0.835699       -0.484790       -0.447808    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53363297     iterations=    13 aa      1.18472         1.40139        0.889815    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.07635871     iterations=     9 aa     0.300089        -1.01085        -1.14009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64359886     iterations=    10 aa     -1.22903       -0.317365       -0.935487    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24233747     iterations=     9 aa     0.771061        -1.57745         1.12783    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32005155     iterations=     9 aa     0.228944        0.225064        0.637129    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64400246     iterations=    10 aa     -1.00489         1.55067         2.44746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45426864     iterations=    10 aa      2.15830        0.820833         1.00446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39923299     iterations=    10 aa      1.22069         2.64595       -0.514128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48788709     iterations=    10 aa      2.51535       -0.164486        0.386970    
guidesymopt> BEST orientation guidesym value     -21.07635871     for aa     0.3000891776        -1.010850079        -1.140086116     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4007124     RMS=    0.7903351624E-02
guidesymcheck> mean and sd:         0.4264437027        0.3200200949 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4543195349        0.3871475080 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        2.1299129676        2.8403246697       -3.7025207283
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78564 E=    -118.695810587018     steps=  163 RMS= 0.77142E-02 Markov E=    -120.400712393695     t=     4645.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78565 E=    -119.821254130273     steps=  128 RMS= 0.56549E-02 Markov E=    -120.400712393695     t=     4645.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78566 E=    -120.631290776442     steps=  190 RMS= 0.54450E-02 Markov E=    -120.400712393695     t=     4645.4
guidesymopt> initial guidesym value for identity orientation=    -20.09165545    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58011108    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66751594     iterations=    10 aa    -0.596220E-01    -1.05705        -1.65852    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36425445     iterations=     9 aa     -2.44244       -0.740400         1.58649    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97315200     iterations=     8 aa     0.446462        -2.84574        0.586207    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01183270     iterations=     8 aa     -1.13646         1.05208         1.03268    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36052221     iterations=     9 aa     -1.90542        0.226510E-01   -0.922720    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12669542     iterations=    10 aa     0.516738        0.762693        -2.20245    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36314388     iterations=    12 aa      2.53980         1.06223         1.51091    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09599015     iterations=     8 aa     -1.92647        -1.44612        0.658131    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36052221     iterations=     9 aa    -0.729162E-02    -2.00727         1.26192    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25895954     iterations=    11 aa     -1.08267        0.207940        0.945142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50171478     iterations=     7 aa     0.965592       -0.541455        -2.35791    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50171478     iterations=     7 aa     0.248178        0.846159        0.976540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36425445     iterations=    15 aa    -0.341405         2.00793       -0.321622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08083579     iterations=    11 aa     0.369470        -1.17742        -2.55983    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04045958     iterations=     7 aa    -0.537683         2.71368        0.153745    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17182245     iterations=    10 aa      1.24879       -0.487467       -0.466987    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80868701     iterations=    15 aa      1.11070         1.57542        0.524319E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66751594     iterations=     7 aa     -2.21443        0.497670        0.548643    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36314388     iterations=    20 aa    -0.768428        0.692749        0.802474    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17466203     iterations=    13 aa      1.29062        0.108611        -1.86088    
guidesymopt> BEST orientation guidesym value     -20.80868701     for aa      1.110697995         1.575423611        0.5243185470E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6312908     RMS=    0.5445016678E-02
guidesymcheck> mean and sd:         0.4698424850        0.3952579557 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0233705629        2.0233705629       -3.8286379890
guidesymcheck> mean and sd:         0.4922761817        0.4080735899 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8815313256        3.9049018885       -3.8286379890
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78567 E=    -120.979865565530     steps=   84 RMS= 0.66412E-02 Markov E=    -120.631290776442     t=     4645.4
guidesymopt> initial guidesym value for identity orientation=    -20.18294985    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10612333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27189441     iterations=    13 aa     0.235749       -0.296490        0.502757    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18435053     iterations=     6 aa     0.430635        0.878923         1.96897    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69922557     iterations=    15 aa      1.82357         1.35576       -0.175492    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40658616     iterations=    10 aa    -0.895698       -0.539661         2.33119    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10612333     iterations=    16 aa    -0.180274        -1.22669        0.883689    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32290836     iterations=    14 aa     -1.35679       -0.100821         2.24199    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62877467     iterations=    20 aa     0.746451         1.50146        -2.26665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21049276     iterations=     8 aa     -2.60077        -1.05555        0.965186E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62877467     iterations=     8 aa      1.98883       -0.526350E-02    0.882051    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86204364     iterations=    14 aa     0.499144       -0.746031       -0.509083    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10612333     iterations=    16 aa    -0.934456       -0.758009       -0.418069    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.10612333     iterations=     8 aa      2.13794        0.650744E-01    -1.12795    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10612333     iterations=    14 aa     -1.11708       -0.526744       -0.838404    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10612333     iterations=     7 aa     0.281179         1.98967        0.666950    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62877467     iterations=     9 aa     0.861291        -1.73105       -0.607689    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.10612333     iterations=    15 aa      1.66803         1.06192       -0.463911    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10612333     iterations=    21 aa      2.21817       -0.621116        -1.45368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62877467     iterations=    18 aa     0.172296         1.46215        -1.73788    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.10612333     iterations=    19 aa    -0.994109       -0.690960       -0.547789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62877467     iterations=     5 aa     -1.05865        0.676462        0.159510    
guidesymopt> BEST orientation guidesym value     -21.10612333     for aa      2.137938048        0.6507440356E-01    -1.127952647     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -120.9798656     RMS=    0.6641154017E-02
guidesymcheck> mean and sd:         0.4293154958        0.3527827946 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4535801087        0.3831465455 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78568 E=    -119.818294989075     steps=  202 RMS= 0.64817E-02 Markov E=    -120.979865565530     t=     4645.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78569 E=    -120.687755340577     steps=  145 RMS= 0.46921E-02 Markov E=    -120.979865565530     t=     4645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78570 E=    -117.926510268251     steps=   66 RMS= 0.73050E-02 Markov E=    -120.979865565530     t=     4645.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78571 E=    -120.778886152334     steps=  168 RMS= 0.52323E-02 Markov E=    -120.979865565530     t=     4645.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78572 E=    -120.757692894484     steps=   62 RMS= 0.74948E-02 Markov E=    -120.979865565530     t=     4645.8
guidesymopt> initial guidesym value for identity orientation=    -20.47760975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14133616    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.07667565     iterations=     9 aa     0.480215       -0.761128       -0.540728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54843300     iterations=    15 aa     -1.36897       -0.701097         2.84690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.02996702     iterations=     7 aa     0.902551        0.120013        -1.28008    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58444336     iterations=    12 aa     -1.54113        0.806552         2.71872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.07667565     iterations=    17 aa     -2.10439        0.869818        0.347046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.02996702     iterations=     7 aa     -1.35505        -1.85892        0.128794    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54843300     iterations=     8 aa     0.658660        0.964524        -1.84357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41100034     iterations=     9 aa     -1.53471        -1.18808        0.602447    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42152963     iterations=     9 aa     -2.47110        -1.90781       -0.454069    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65580233     iterations=    15 aa      2.40707       -0.396536        0.538180    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.02996702     iterations=     6 aa     0.118410        0.890930         1.16655    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36813526     iterations=     7 aa     0.795015       -0.349516       -0.944627    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97678970     iterations=    13 aa     -1.28843         2.26976         1.24896    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47826164     iterations=    13 aa     -1.36201       -0.558963         1.26989    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48257056     iterations=    20 aa     -1.33619        0.555761        -1.20152    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48257056     iterations=    17 aa     -1.32788       -0.222238       -0.268896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.02996702     iterations=     8 aa      1.96938        -2.03400         1.27077    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42152963     iterations=     6 aa     0.112184E-01    0.316845        -1.46574    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.97678970     iterations=    13 aa      2.30344        0.283214       -0.722626    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57033982     iterations=    11 aa     0.221929        -1.12395       -0.490352    
guidesymopt> BEST orientation guidesym value     -21.14133616     for aa     -1.430059845        0.8333938266        -2.393642298     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.7576929     RMS=    0.7494777974E-02
guidesymcheck> mean and sd:         0.4502659946        0.3605576347 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5760326642        1.5760326642       -3.7544024005
guidesymcheck> mean and sd:         0.4365386051        0.3497729802 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.4935137600        3.0695464242       -3.7544024005
      21        1.5428334724        2.9272399459       -3.8815121864
guidesymcheck> suggest replacing atom       21 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78573 E=     -119.7683878277 steps=   93 RMS= 0.73606E-02                               t=     4645.9
guidesymcheck> suggest replacing atom       31 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78574 E=     -120.6463778744 steps=  104 RMS= 0.72173E-02                               t=     4646.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78575 E=    -120.600429920710     steps=  148 RMS= 0.73007E-02 Markov E=    -120.757692894484     t=     4646.0
guidesymopt> initial guidesym value for identity orientation=    -19.87012875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53247253    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21558675     iterations=     8 aa    -0.222141       -0.347471        -1.79887    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88451032     iterations=     7 aa     -2.19788        -1.41735        0.600241    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29903373     iterations=    15 aa     -2.55124        -1.68694        -1.30250    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39624076     iterations=    10 aa     -2.03539        0.661490        0.886384    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11341380     iterations=    16 aa      1.74769       -0.823258         1.62595    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20923124     iterations=     9 aa     0.569247         1.37784        -2.35877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33679328     iterations=     7 aa    -0.296495        -1.05358        0.190617    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44185363     iterations=    12 aa     -1.25452        -1.93215        0.137612    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26278153     iterations=    28 aa     -1.42125       -0.577264         1.90926    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.84083435     iterations=    10 aa     -1.02912       -0.307991        0.183323    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29903373     iterations=    22 aa     0.609362E-01    0.932944        -1.64649    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04848510     iterations=     8 aa     -1.16488        0.421462         1.51234    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.71627844     iterations=    15 aa     -2.13435        -1.67721         1.27634    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53247253     iterations=    20 aa      1.10216        -1.16989         2.39446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44185363     iterations=    17 aa    -0.171745        0.941728         1.66186    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26278153     iterations=    12 aa      1.62675       -0.966463        0.295037    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93687098     iterations=    16 aa     0.370296        0.682592        -2.82471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44185363     iterations=    11 aa      1.00574       -0.327091        -2.18038    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29903373     iterations=    18 aa    -0.932099       -0.599786         2.46043    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39624076     iterations=    10 aa     0.868444       -0.741065        0.581422    
guidesymopt> BEST orientation guidesym value     -20.71627844     for aa     -2.134350389        -1.677211259         1.276336532     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6004299     RMS=    0.7300703546E-02
guidesymcheck> mean and sd:         0.4569452282        0.3839096544 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.7646722246        1.7646722246       -2.5897026501
guidesymcheck> mean and sd:         0.4296296698        0.3392660515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      60        1.5656351051        2.1189656348       -3.6933131717
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78576 E=    -119.884504092243     steps=   74 RMS= 0.57152E-02 Markov E=    -120.600429920710     t=     4646.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78577 E=    -119.635805875196     steps=  107 RMS= 0.77911E-02 Markov E=    -120.600429920710     t=     4646.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78578 E=    -119.557615607571     steps=   98 RMS= 0.65003E-02 Markov E=    -120.600429920710     t=     4646.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78579 E=    -120.544723577336     steps=   82 RMS= 0.69128E-02 Markov E=    -120.600429920710     t=     4646.3
guidesymopt> initial guidesym value for identity orientation=    -19.79436168    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77873697    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43352979     iterations=    13 aa     0.226359         2.03321        0.612064    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96600508     iterations=    16 aa     -1.50363        0.976380        -1.28257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.77873697     iterations=    11 aa     0.395430       -0.862396       -0.714456    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.77873697     iterations=     7 aa     -1.75407         1.35575        0.107381    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77873697     iterations=     9 aa    -0.532318E-01     2.35799       -0.839742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03594459     iterations=     9 aa      1.29277         1.15854         1.23975    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99364590     iterations=    12 aa      2.23324        -2.47490        0.328607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32583776     iterations=     8 aa     -1.16276        0.499427        0.682848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22374389     iterations=     8 aa     0.536706       -0.157379E-01     2.40820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29628460     iterations=    11 aa     -1.93867         1.39740        0.812681    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.77873697     iterations=    14 aa     0.737721       -0.563474        0.190688    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99935850     iterations=    10 aa     0.826806        -1.29930        -2.02158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21414195     iterations=    10 aa     0.786813         1.10476        0.496311    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48907234     iterations=     8 aa      2.41671       -0.635864       -0.844192    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.77873697     iterations=    13 aa     0.687719         2.39758        -1.10789    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22374389     iterations=     7 aa    -0.604817E-01     2.74012       -0.166328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23284890     iterations=     9 aa     -1.15370       -0.489867E-01    -1.03560    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.77873697     iterations=    17 aa     -1.30734         1.79749       -0.206332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48907234     iterations=    10 aa     -1.02140         2.51496         1.14010    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05021593     iterations=     8 aa     -2.21472         1.12292       -0.448807    
guidesymopt> BEST orientation guidesym value     -20.77873697     for aa     0.8888152300       -0.3348303737        0.7311576088     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5447236     RMS=    0.6912849632E-02
guidesymcheck> mean and sd:         0.4366413927        0.3060696065 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4544920057        0.3255772063 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78580 E=    -120.049291702627     steps=   65 RMS= 0.64512E-02 Markov E=    -120.544723577336     t=     4646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78581 E=    -119.868704111984     steps=  113 RMS= 0.70980E-02 Markov E=    -120.544723577336     t=     4646.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78582 E=    -120.052372500210     steps=  142 RMS= 0.67816E-02 Markov E=    -120.544723577336     t=     4646.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78583 E=    -120.473265758423     steps=   74 RMS= 0.73587E-02 Markov E=    -120.544723577336     t=     4646.5
guidesymopt> initial guidesym value for identity orientation=    -19.88144356    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80524313    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25520047     iterations=    22 aa    -0.771557         2.73189       -0.948623    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.63602451     iterations=    16 aa     -2.35027       -0.478832       -0.668212    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89756632     iterations=    15 aa     -1.20139        -1.63160         2.05434    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94436028     iterations=    12 aa     0.103844        -1.35573       -0.536352    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34016291     iterations=     8 aa      1.02157        -1.94162       -0.375283    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34016291     iterations=     9 aa     0.125194         1.10778        -1.68683    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25520047     iterations=     9 aa    -0.477626        -2.80777        0.955493    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37621506     iterations=    27 aa    -0.820327        0.623560        -2.44542    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57767288     iterations=    20 aa     0.272703        -2.50236        0.970825    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97299363     iterations=    11 aa      1.07484         2.13145         1.09906    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04200489     iterations=     9 aa      1.38577        -1.19293         1.33977    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80524313     iterations=    15 aa     -1.60177        -2.43136         1.49884    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04200489     iterations=     9 aa     -2.20947       -0.477899E-01     2.36071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63602451     iterations=    13 aa     -1.48446        -1.75592       -0.332054E-02
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.80524313     iterations=     9 aa     0.325981         2.38421        -1.03933    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63602451     iterations=    10 aa     -1.84841        -1.38660       -0.234555    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43048954     iterations=     9 aa     0.501951        -2.47657       -0.525388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.19587488     iterations=     9 aa      1.48258       -0.192777        -1.41874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.43048954     iterations=    11 aa    -0.286689        -2.60873       -0.754749    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27881860     iterations=     9 aa    -0.616486       -0.302456        -1.34298    
guidesymopt> BEST orientation guidesym value     -20.80524313     for aa     -1.410876898         1.670751442       -0.1614310544     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4732658     RMS=    0.7358711029E-02
guidesymcheck> mean and sd:         0.4628651418        0.3882688063 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        2.0510944726        2.0510944726       -3.3345988992
guidesymcheck> mean and sd:         0.4690581475        0.4123194404 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        2.2938745932        3.6416531725       -3.6746511065
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78584 E=    -120.696794424429     steps=   75 RMS= 0.63157E-02 Markov E=    -120.473265758423     t=     4646.6
guidesymopt> initial guidesym value for identity orientation=    -19.88038982    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68762596    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62816355     iterations=    11 aa      2.26550       -0.195046        0.438373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04922680     iterations=    12 aa     -1.37908       -0.554430        0.675519    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05742527     iterations=    10 aa     0.874001       -0.888008E-01     2.08346    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62321262     iterations=    12 aa    -0.283200        -1.06145        0.663228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18841275     iterations=    11 aa      2.89556        -1.17494       -0.430288    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21595231     iterations=    12 aa     -1.42850        0.850976E-01     1.74128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14683755     iterations=     8 aa     -1.95514        0.778932        -2.24025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85459665     iterations=    11 aa      1.58467         1.25626         1.94619    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.68762596     iterations=    10 aa    -0.827471E-01    -2.47261        0.846911    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99279197     iterations=     5 aa    -0.783492        -1.18172       -0.896797    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74347160     iterations=    10 aa     -1.87397        -1.36223       -0.251439    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68762596     iterations=    13 aa     0.811569       -0.938586        -2.78202    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09469714     iterations=    14 aa    -0.455641         2.74503       -0.150977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00462895     iterations=    10 aa     -2.24804         1.98302       -0.192447E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68762596     iterations=    15 aa    -0.351598         1.02354         2.29885    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95287998     iterations=    12 aa      1.99220       -0.686719         1.53346    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62321262     iterations=    10 aa    -0.114075        -1.11727        0.947463    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62816355     iterations=    10 aa    -0.832914E-01    -2.52040        -1.09791    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74347160     iterations=    17 aa    -0.215467        0.937753         1.72135    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50827220     iterations=     8 aa    -0.521506        0.811899       -0.514425    
guidesymopt> BEST orientation guidesym value     -20.74347160     for aa     -1.873970636        -1.362226229       -0.2514386252     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6967944     RMS=    0.6315707735E-02
guidesymcheck> mean and sd:         0.4560548457        0.3539316146 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.5357976846        1.5357976846       -3.4140484838
      35        1.8485076849        1.8485076849       -3.6992190030
guidesymcheck> suggest replacing atom       35 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78585 E=     -120.6968132808 steps=   48 RMS= 0.43825E-02                               t=     4646.7
guidesymcheck> suggest replacing atom       26 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78586 E=     -119.8368696865 steps=   65 RMS= 0.64958E-02                               t=     4646.7
guidesymcheck> mean and sd:         0.4579290902        0.3351962125 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      26        1.5143264585        3.0501241430       -3.2095438919
       8        1.5538052450        1.9075843447       -3.0963330800
guidesymcheck> suggest replacing atom        8 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78587 E=     -120.3046138530 steps=   56 RMS= 0.63992E-02                               t=     4646.8
guidesymcheck> suggest replacing atom       26 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78588 E=     -121.0270499978 steps=   77 RMS= 0.78379E-02                               t=     4646.8
guidesymcheck> new minimum improves the energy from     -120.6967944     to     -121.0270500    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78589 E=    -118.688458953652     steps=  138 RMS= 0.55314E-02 Markov E=    -121.027049997771     t=     4646.9
guidesymopt> initial guidesym value for identity orientation=    -19.93722346    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65280203    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35104253     iterations=    11 aa     -1.47854        -1.46872       -0.429345    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19538874     iterations=    10 aa     -1.09552       -0.665070        0.303509    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64760652     iterations=    14 aa    -0.744993       -0.732685       -0.497699    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59313529     iterations=    15 aa    -0.351931        -2.51436       -0.805428    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36936404     iterations=     7 aa     -1.58193         1.19504        0.903300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51093905     iterations=     9 aa     0.399611         1.49354       -0.273181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62424033     iterations=    14 aa      2.26447        -1.49124        -1.32880    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64760652     iterations=     9 aa     -1.32244        0.384085        -2.35726    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64760652     iterations=    11 aa    -0.486301       -0.911377        0.540157E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99741271     iterations=     7 aa     0.332291       -0.291145        -2.12341    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.67973131     iterations=    16 aa      1.25364        -2.25974         1.18496    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19538874     iterations=    13 aa     -1.30620        0.365441        -1.09568    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51093905     iterations=    17 aa    -0.129084         1.54074        0.274345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13902015     iterations=     7 aa    -0.219823       -0.307425         1.81549    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38139139     iterations=     8 aa     0.307810        -1.86102       -0.542996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65280203     iterations=    10 aa     0.611380        -2.28910       -0.805606    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65280203     iterations=    11 aa     0.523074         1.17868        -2.62561    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41363459     iterations=    12 aa     0.392685E-01   -0.797509       -0.566928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42769174     iterations=     7 aa     -2.72192        0.713652        0.339731    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.67973131     iterations=     9 aa     -2.43995        0.547629        -1.07152    
guidesymopt> BEST orientation guidesym value     -20.67973131     for aa     -2.439947390        0.5476289425        -1.071522906     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0270500     RMS=    0.5531418318E-02
guidesymcheck> mean and sd:         0.4707697743        0.3501102977 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.7906971194        1.7906971194       -3.6940482878
guidesymcheck> mean and sd:         0.4850433541        0.3602786673 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78590 E=    -118.594541480114     steps=  171 RMS= 0.74663E-02 Markov E=    -121.027049997771     t=     4647.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78591 E=    -120.272550980530     steps=   97 RMS= 0.69271E-02 Markov E=    -121.027049997771     t=     4647.1
guidesymopt> initial guidesym value for identity orientation=    -20.18065326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48421430    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86545129     iterations=    14 aa    -0.878011         2.26287         1.00670    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86545129     iterations=    12 aa      2.13154        -2.02997        -1.46109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28501723     iterations=    11 aa     -2.24683       -0.327468        0.380461    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92778473     iterations=    13 aa     -2.34312        0.967374        -1.14404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56120989     iterations=    16 aa     0.139254       -0.337743       -0.949748    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.92778473     iterations=    11 aa     -1.92162        -1.14315       -0.246937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44945529     iterations=     8 aa     -1.23081        -1.33621        0.208621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63571147     iterations=    11 aa     0.313359         1.85343        -2.24153    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.10233460     iterations=    22 aa      1.06704       -0.258630        0.716961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53126440     iterations=     8 aa    -0.375017         1.15120        -1.26936    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10233460     iterations=    11 aa     0.723331E-01    -1.20553        -1.56144    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75895461     iterations=    12 aa    -0.835474       -0.459208E-01     1.12934    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26861008     iterations=    13 aa      1.93707       -0.713757E-04     1.51856    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33234747     iterations=    10 aa     0.487769         2.38608         1.62171    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32047207     iterations=    12 aa     -2.61766        0.183375         1.24752    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75895461     iterations=    13 aa     -2.01745        -2.27033        -1.24476    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.92778473     iterations=    13 aa    -0.952645        -2.04458        0.405156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92778473     iterations=     8 aa    -0.681809         1.05750         2.50347    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53260169     iterations=    18 aa    -0.276491         1.95023         2.62923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62714816     iterations=    11 aa     -2.10163         1.13423       -0.962356    
guidesymopt> BEST orientation guidesym value     -21.10233460     for aa      1.067038676       -0.2586304466        0.7169614793     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2725510     RMS=    0.6927126002E-02
guidesymcheck> mean and sd:         0.4171522035        0.3100572570 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5180712515        1.5180712515       -3.0975973105
guidesymcheck> mean and sd:         0.4398556415        0.3968152056 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.6479184807        2.2152800057       -3.2096407197
      21        2.1949789041        3.3971572416       -3.1160176969
guidesymcheck> suggest replacing atom       21 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78592 E=     -120.1705947697 steps=   85 RMS= 0.76247E-02                               t=     4647.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78593 E=     -120.3569052035 steps=  131 RMS= 0.76003E-02                               t=     4647.2
guidesymcheck> new minimum improves the energy from     -120.2725510     to     -120.3569052    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78594 E=    -119.425219118494     steps=   90 RMS= 0.63032E-02 Markov E=    -120.356905203533     t=     4647.3
guidesymopt> initial guidesym value for identity orientation=    -20.25196502    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06245472    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13128948     iterations=    22 aa     -2.10066        -1.25152         1.30866    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53550589     iterations=    15 aa     -1.80652       -0.938807E-01   -0.141886    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51359291     iterations=    11 aa    -0.113875        -1.66271        0.936954E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.44186901     iterations=    11 aa      1.65619       -0.430895        0.773717E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00945458     iterations=    14 aa     0.546497        0.883113        0.678662    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.13128948     iterations=    12 aa     -1.44589         1.52692       -0.186812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49234282     iterations=     9 aa      1.55731         1.51312         1.01544    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.06245472     iterations=    19 aa      2.42265        0.226408        0.598399    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51359291     iterations=    11 aa     -1.07524         1.23115         1.34836    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46832691     iterations=    11 aa     -2.49940        -1.21594        0.826273    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75679527     iterations=    18 aa     0.310581        -1.01708         1.49459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00945458     iterations=    16 aa      1.07646        0.373268E-01    -1.10694    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.13128948     iterations=    13 aa     -2.00630        -1.52155         1.39844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44705362     iterations=     8 aa     0.748744E-01    0.277473       -0.694666    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75679527     iterations=     9 aa     0.504973       -0.998255         1.80198    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51359291     iterations=     9 aa     -1.76631        0.700136         2.02609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.01763523     iterations=     7 aa     -1.17653        -2.13664       -0.955569    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51274054     iterations=    15 aa    -0.588062        -1.50768        -1.55493    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80465446     iterations=    15 aa     -1.18127       -0.159348        -1.36781    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.80465446     iterations=     9 aa     -1.30094         2.05257         1.38750    
guidesymopt> BEST orientation guidesym value     -21.13128948     for aa     -2.100662357        -1.251524845         1.308664912     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3569052     RMS=    0.6303232953E-02
guidesymcheck> mean and sd:         0.4575771100        0.4433797550 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.9552377783        1.9552377783       -3.7248629666
      62        2.6488318647        2.6488318647       -3.0664046267
guidesymcheck> suggest replacing atom       62 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78595 E=     -120.4948673317 steps=   76 RMS= 0.48731E-02                               t=     4647.4
guidesymcheck> suggest replacing atom       42 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78596 E=     -119.6504439993 steps=   74 RMS= 0.77436E-02                               t=     4647.4
guidesymcheck> mean and sd:         0.4468781535        0.3730856156 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6993118518        4.3481437165       -2.9637962885
guidesymcheck> new minimum improves the energy from     -120.3569052     to     -120.4948673    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78597 E=    -119.600095168098     steps=  153 RMS= 0.74321E-02 Markov E=    -120.494867331679     t=     4647.5
guidesymopt> initial guidesym value for identity orientation=    -20.08860110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54357409    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63975609     iterations=    23 aa     -1.03293        0.219557         1.63373    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56345144     iterations=     7 aa      1.08856         1.18968       -0.586497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38861507     iterations=     8 aa      1.37712        -1.25033        0.361220    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.91208204     iterations=     8 aa     -2.25701       -0.562918         1.02097    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64961642     iterations=     9 aa      2.37861        0.280557        0.681246    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.91208204     iterations=    14 aa    -0.367163         2.22602       -0.841416    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42996049     iterations=     8 aa      1.20329        0.546535         2.67659    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34046185     iterations=     8 aa      2.97955       -0.435460        0.399417    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58634588     iterations=    21 aa      1.93791        -1.98201        -1.67655    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19206926     iterations=    12 aa      1.53317         1.35442        0.451865    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42311003     iterations=    11 aa    -0.462681        -1.98656         1.01759    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64961642     iterations=    20 aa    -0.901024       -0.458648         1.92281    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91208204     iterations=    10 aa     -1.51231         1.50304       -0.133268    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64961642     iterations=     9 aa     0.207683E-02     1.00248        -1.87793    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58634588     iterations=    12 aa      1.25589         1.62043        0.533990E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28180668     iterations=     7 aa      1.64682       -0.369412E-01   -0.788990E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21012357     iterations=     8 aa    -0.419437       -0.334093         2.09098    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64180976     iterations=    11 aa     0.884169        -1.91005       -0.392972    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50334900     iterations=    16 aa    -0.679461        -1.54291       -0.389316    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58509353     iterations=     9 aa    -0.652959        -2.24580        0.516439    
guidesymopt> BEST orientation guidesym value     -20.91208204     for aa    -0.3671632575         2.226022317       -0.8414162072     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4948673     RMS=    0.7432088179E-02
guidesymcheck> mean and sd:         0.4462643129        0.3463248670 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7688684758        1.7688684758       -3.2334739271
guidesymcheck> mean and sd:         0.4419548844        0.3337787539 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7003454237        2.3714844117       -3.4615210129
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78598 E=    -119.837943004105     steps=   73 RMS= 0.79145E-02 Markov E=    -120.494867331679     t=     4647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78599 E=    -119.920369394598     steps=   97 RMS= 0.66707E-02 Markov E=    -120.494867331679     t=     4647.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78600 E=    -119.102617119697     steps=  140 RMS= 0.68642E-02 Markov E=    -120.494867331679     t=     4647.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78601 E=    -120.255276930505     steps=  129 RMS= 0.75966E-02 Markov E=    -120.494867331679     t=     4647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78602 E=    -120.182945550345     steps=   75 RMS= 0.62982E-02 Markov E=    -120.494867331679     t=     4647.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78603 E=    -119.264142142685     steps=   84 RMS= 0.75980E-02 Markov E=    -120.494867331679     t=     4647.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78604 E=    -119.317793746811     steps=  134 RMS= 0.79200E-02 Markov E=    -120.494867331679     t=     4647.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78605 E=    -119.862583384155     steps=  166 RMS= 0.63166E-02 Markov E=    -120.494867331679     t=     4648.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78606 E=    -119.931356231173     steps=   60 RMS= 0.72992E-02 Markov E=    -120.494867331679     t=     4648.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78607 E=    -120.110497486302     steps=  152 RMS= 0.76243E-02 Markov E=    -120.494867331679     t=     4648.1
guidesymopt> initial guidesym value for identity orientation=    -20.03966117    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84106280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74841026     iterations=    19 aa      2.50392       -0.815229E-01    -1.00768    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54070371     iterations=    13 aa     -1.78488        0.977064        0.212592    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04243774     iterations=    19 aa     0.652872        0.864749       -0.770769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54070371     iterations=    10 aa     -2.03908        -1.26712         1.40583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74841026     iterations=    20 aa      2.50272       -0.740418E-01    -1.00530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41619722     iterations=     9 aa     -2.75828        0.382040         1.43616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54070371     iterations=     9 aa      1.16002        0.923763         2.32082    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51826800     iterations=     9 aa    -0.397415         1.20612         2.00944    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84106280     iterations=    10 aa     0.217143         1.14026        -1.73148    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79439630     iterations=    10 aa    -0.373645        0.705192       -0.439561    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05644383     iterations=     5 aa     0.617538        0.670055         1.75651    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39830239     iterations=    13 aa    -0.212545E-01    -1.32386         1.27946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51826800     iterations=     6 aa      1.37672        -2.17208         1.43920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74841026     iterations=    13 aa     -1.00518       -0.725756E-01    -1.71503    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33505214     iterations=    12 aa      1.81588        0.939266        -2.62863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17167793     iterations=     7 aa    -0.409874        -1.47572       -0.383902    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79439630     iterations=    13 aa    -0.443245        0.657854       -0.239512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23002714     iterations=     7 aa      2.65965       -0.582409       -0.577348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51826800     iterations=     9 aa      1.10382        -1.02875        -2.63936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23002714     iterations=     7 aa     -1.22636         2.65278        0.805611    
guidesymopt> BEST orientation guidesym value     -20.84106280     for aa     0.2171426822         1.140258169        -1.731484319     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.1104975     RMS=    0.7624284663E-02
guidesymcheck> mean and sd:         0.4741092687        0.3388143249 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.7989186783        1.7989186783       -3.7625526037
guidesymcheck> mean and sd:         0.4768966922        0.3274680245 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.4818717568        1.9772588022       -3.4297997349
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78608 E=    -119.591709202249     steps=  120 RMS= 0.58296E-02 Markov E=    -120.110497486302     t=     4648.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78609 E=    -119.741011946224     steps=  112 RMS= 0.63303E-02 Markov E=    -120.110497486302     t=     4648.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78610 E=    -119.145889017799     steps=  124 RMS= 0.68513E-02 Markov E=    -120.110497486302     t=     4648.4
guidesymopt> initial guidesym value for identity orientation=    -20.05382992    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.14898587    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58637851     iterations=    16 aa      2.44526       -0.697959       -0.817598    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.14898587     iterations=    14 aa      1.19732        -1.81071       -0.234024    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23969942     iterations=    28 aa     -3.03753       -0.985824E-02   -0.234024    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21001832     iterations=     8 aa     -1.61520       -0.100263       -0.307903    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37533028     iterations=     8 aa     -1.48213         1.83992        -1.81157    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66589547     iterations=    17 aa     0.336267       -0.948122       -0.777408    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11537181     iterations=     9 aa     0.389048       -0.651609        0.532350    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14898587     iterations=    18 aa      2.32312        0.143724        0.928717    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58637851     iterations=    10 aa      1.15066         2.11536        0.422527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34944631     iterations=    16 aa      1.51296       -0.632911       -0.592642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66589547     iterations=    10 aa    -0.622264E-01    -1.08685        -1.49822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24351656     iterations=    13 aa     -1.84774       -0.595831        -1.91415    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57336128     iterations=    13 aa    -0.769342       -0.639968       -0.232265    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14898587     iterations=    11 aa     0.203146E-01     1.08630        -1.46994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31258816     iterations=    18 aa     -2.62256        -1.19443        0.374184    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62283256     iterations=     9 aa      1.89307        -1.08513        0.655156    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14898587     iterations=    17 aa      2.23628       -0.308176        0.725156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09882889     iterations=     7 aa     -1.34174         2.12694       -0.778970    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41419167     iterations=    16 aa     -1.68523        -1.28638       -0.152039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66589547     iterations=     8 aa     -2.16310        0.557181        0.625416    
guidesymopt> BEST orientation guidesym value     -21.14898587     for aa      1.197319048        -1.810705798       -0.2340237865     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.1458890     RMS=    0.6851306534E-02
guidesymcheck> mean and sd:         0.4333171712        0.3884173146 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6425550738        1.6425550738       -4.0682252654
      55        2.1863203897        2.1863203897       -3.6949523512
guidesymcheck> suggest replacing atom       55 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78611 E=     -119.0627003798 steps=  148 RMS= 0.62922E-02                               t=     4648.5
guidesymcheck> suggest replacing atom        9 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78612 E=     -119.0061497483 steps=  119 RMS= 0.74703E-02                               t=     4648.6
guidesymcheck> mean and sd:         0.4160910983        0.3276049419 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.5082954496        1.8067610931       -2.5999728774
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78613 E=    -119.532828673546     steps=   96 RMS= 0.65509E-02 Markov E=    -119.145889017799     t=     4648.6
guidesymopt> initial guidesym value for identity orientation=    -20.04230427    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12767391    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89233481     iterations=    14 aa    -0.472268         2.18278       -0.622784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61428441     iterations=    13 aa    -0.751489E-01     1.15656         1.49823    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.89233481     iterations=    13 aa      1.10988        0.116937         1.65732    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17934270     iterations=    11 aa     -1.28940        0.902829E-01    0.409750    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61428441     iterations=    11 aa     0.810756        0.654506       -0.224947    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.12767391     iterations=    14 aa    -0.489830E-01    -2.33011       -0.922001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89233481     iterations=    10 aa     0.548338         2.33323        -1.07002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33040948     iterations=     9 aa      2.41368       -0.599148       -0.475007    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.89233481     iterations=    10 aa     -1.66666         1.38425        0.129913    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01544964     iterations=    13 aa     -1.50170       -0.129928         2.72733    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51546863     iterations=    11 aa      2.32313        0.697829E-01   -0.663375    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45364805     iterations=    12 aa     0.605875         1.86373         1.89005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31095272     iterations=    21 aa      2.29096        0.610914        -1.08453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54117435     iterations=    15 aa     -1.01895        0.527944        -2.65854    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89233481     iterations=    20 aa     -1.37968         1.66830       -0.848977E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89233481     iterations=    17 aa     0.597859       -0.776156       -0.199224    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.12767391     iterations=    15 aa     -1.10547       -0.235815         1.74588    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89233481     iterations=     6 aa     0.547502       -0.815857       -0.319176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25911314     iterations=    11 aa    -0.297619       -0.170479E-01    0.267116    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61428441     iterations=    13 aa      1.10570        -1.14368        -2.77829    
guidesymopt> BEST orientation guidesym value     -21.12767391     for aa    -0.5548218262E-01     1.069715103        -1.403515268     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5328287     RMS=    0.6550936824E-02
guidesymcheck> mean and sd:         0.3992729693        0.3366704367 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.4692979125        1.4692979125       -3.7685936248
      12        1.5487601315        1.5487601315       -3.2538521037
guidesymcheck> suggest replacing atom       12 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78614 E=     -119.5752952771 steps=  107 RMS= 0.62500E-02                               t=     4648.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78615 E=     -118.1512844509 steps=   68 RMS= 0.63376E-02                               t=     4648.8
guidesymcheck> mean and sd:         0.4377404071        0.4414430323 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      22        1.9592392768        2.5501350921       -3.0353278878
      55        2.4439151406        3.5607422526       -3.7945330972
guidesymcheck> suggest replacing atom       55 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78616 E=     -119.5300673736 steps=   50 RMS= 0.65212E-02                               t=     4648.8
guidesymcheck> suggest replacing atom       22 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78617 E=     -118.7998913651 steps=   80 RMS= 0.72384E-02                               t=     4648.8
guidesymcheck> new minimum improves the energy from     -119.5328287     to     -119.5752953    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78618 E=    -119.459546681750     steps=   96 RMS= 0.66039E-02 Markov E=    -119.575295277127     t=     4648.9
guidesymopt> initial guidesym value for identity orientation=    -20.23899165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13295757    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13295757     iterations=    11 aa     -2.29955        -1.23404         1.31933    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42775529     iterations=     8 aa     -1.43175         1.10127         1.35860    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47465590     iterations=     9 aa     -1.31054        -2.78879        0.369268    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.13295757     iterations=    16 aa     0.912233       -0.382814        0.816546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97009449     iterations=    16 aa    -0.487119         1.20254         2.12651    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78202107     iterations=    13 aa      2.33231        0.428174       -0.667445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.60588515     iterations=    23 aa     -1.19648       -0.654794E-01    -1.22414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78202107     iterations=    12 aa     0.428845       -0.984269         2.11630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.97009449     iterations=    22 aa     0.126256        -2.28228        0.987160    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.13295757     iterations=     9 aa     -1.93613         1.06226        0.382199    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46709645     iterations=    14 aa    -0.720202         1.33462         1.27924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.97009449     iterations=    20 aa     0.657543        0.798812        0.220056    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97009449     iterations=    14 aa     -2.19898       -0.224486       -0.768422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57315690     iterations=    26 aa     -1.45608       -0.589989        0.649011    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.13295757     iterations=    13 aa      1.13536        0.478524         2.24040    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57315690     iterations=    14 aa    -0.481995         1.88476        -1.94049    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.28816157     iterations=    16 aa      2.36179        0.885303E-01     1.02166    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78202107     iterations=     8 aa     0.266693       -0.982767         1.85359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20154821     iterations=    10 aa     -1.87374        0.176447         1.77650    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57315690     iterations=    23 aa     -1.31864       -0.955274         1.02396    
guidesymopt> BEST orientation guidesym value     -21.28816157     for aa      2.361791399        0.8853025217E-01     1.021661310     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5752953     RMS=    0.6603913339E-02
guidesymcheck> mean and sd:         0.3954520098        0.3115347726 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      55        1.4943960660        1.4943960660       -3.6292930587
guidesymcheck> mean and sd:         0.3948747223        0.2991779193 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      55        1.5473407542        3.0417368201       -3.6292930587
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78619 E=    -119.528692639949     steps=   98 RMS= 0.55734E-02 Markov E=    -119.575295277127     t=     4649.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78620 E=    -119.767262265533     steps=   71 RMS= 0.74381E-02 Markov E=    -119.575295277127     t=     4649.0
guidesymopt> initial guidesym value for identity orientation=    -20.42088741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12852860    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.12852860     iterations=    12 aa      1.61955         2.03890        -1.35238    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55559953     iterations=    13 aa     -2.25723         2.08163       -0.160751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60827611     iterations=     9 aa     -1.90549        0.406030        0.747291    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.12852860     iterations=    18 aa     0.893941         2.25525        -1.12351    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.46321802     iterations=    14 aa      2.38997        0.211430         1.07035    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57727798     iterations=     9 aa     -1.12576        0.412733E-01   -0.796006    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.98009094     iterations=    16 aa     0.390365        0.973967        0.575980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.88218239     iterations=     8 aa     -1.15532       -0.317364       -0.828664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43351221     iterations=     8 aa     -1.77736       -0.414388        0.297628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.98009094     iterations=     6 aa    -0.565632         1.14732         2.06142    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55559953     iterations=    17 aa     -2.45807        -1.76297        0.671461E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.56171678     iterations=    10 aa    -0.386617         2.62990       -0.258720    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42398043     iterations=    10 aa     0.497151         1.35638        0.760526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.91006733     iterations=     6 aa    -0.377247       -0.784030        0.491715    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48971472     iterations=    20 aa     -2.62625        0.663136         1.39717    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.12852860     iterations=    23 aa    -0.938633         1.96218       -0.265359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43670371     iterations=    10 aa      1.06850         1.26705         1.75246    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98009094     iterations=     7 aa      1.14605        0.618458E-01    -1.47552    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61879456     iterations=    17 aa    -0.502030E-01    -1.12601        0.728806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32365990     iterations=    10 aa     -2.29503        0.303312       -0.414929    
guidesymopt> BEST orientation guidesym value     -21.46321802     for aa      2.389974320        0.2114303557         1.070349475     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7672623     RMS=    0.7438118574E-02
guidesymcheck> mean and sd:         0.3904938979        0.3494445207 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        1.6334042479        1.6334042479       -3.7857471510
      55        1.6712610210        1.6712610210       -3.1640939327
guidesymcheck> suggest replacing atom       55 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78621 E=     -118.2428106229 steps=   55 RMS= 0.54219E-02                               t=     4649.1
guidesymcheck> suggest replacing atom       26 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78622 E=     -120.0187516756 steps=  172 RMS= 0.63807E-02                               t=     4649.2
guidesymcheck> mean and sd:         0.3751650246        0.3083864038 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.5412113292        1.5597960946       -3.8983091741
guidesymcheck> new minimum improves the energy from     -119.7672623     to     -120.0187517    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78623 E=    -119.633219230851     steps=  145 RMS= 0.78129E-02 Markov E=    -120.018751675581     t=     4649.3
guidesymopt> initial guidesym value for identity orientation=    -20.64752269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93538585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44875703     iterations=    14 aa     -1.02246        -1.20783        0.955680E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08810453     iterations=     8 aa     0.253490        0.943440        0.900048    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44881885     iterations=    10 aa      1.83496        -2.09153        0.399766    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10175129     iterations=    18 aa      1.88488         1.51296       -0.228027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39011470     iterations=    17 aa     -1.31236         2.03873        -1.22406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.08810453     iterations=    13 aa     -1.22049        0.907654         2.97233    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.99674108     iterations=    15 aa     -2.29579       -0.908186         1.10517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72880389     iterations=     7 aa     -2.11661        0.470451       -0.755443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66725609     iterations=    12 aa      1.18875        0.857738        -1.01200    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.10175129     iterations=    13 aa     0.467857         2.40232        0.415741    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.10175129     iterations=    11 aa    -0.634529       -0.404344       -0.678470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.73579653     iterations=    18 aa     0.925763        -1.09634         1.44993    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51871652     iterations=     7 aa     -2.19734        -1.06069        -1.44857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66725609     iterations=     8 aa      1.47694        0.513519        -1.47443    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.99674108     iterations=    14 aa     -1.79758        -2.14508         1.42557    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.99674108     iterations=    17 aa     0.377364       -0.900810       -0.881036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63994673     iterations=     5 aa    -0.562110       -0.579421         1.18950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99674108     iterations=    10 aa     0.932332       -0.263582        0.777576    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08810453     iterations=    10 aa     0.332348        0.905711        0.736037    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.53293835     iterations=    13 aa     -2.31240        -1.61067        -1.47877    
guidesymopt> BEST orientation guidesym value     -21.53293835     for aa     -2.312401605        -1.610673372        -1.478771737     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0187517     RMS=    0.7812897803E-02
guidesymcheck> mean and sd:         0.3601930765        0.3264112678 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.4377209917        1.4377209917       -3.3662793638
      27        1.9303453941        1.9303453941       -3.8983091741
guidesymcheck> suggest replacing atom       27 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78624 E=     -119.2519408644 steps=   54 RMS= 0.53777E-02                               t=     4649.4
guidesymcheck> suggest replacing atom       40 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78625 E=     -120.2531991591 steps=  124 RMS= 0.61164E-02                               t=     4649.4
guidesymcheck> mean and sd:         0.4052860075        0.4468611098 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.9303453941        2.4550910119       -3.4378546861
      27        2.6403077191        4.5706531132       -3.8764717795
guidesymcheck> suggest replacing atom       27 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78626 E=     -119.2519221104 steps=   67 RMS= 0.58857E-02                               t=     4649.5
guidesymcheck> suggest replacing atom       59 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78627 E=     -118.9475460001 steps=   48 RMS= 0.76613E-02                               t=     4649.5
guidesymcheck> new minimum improves the energy from     -120.0187517     to     -120.2531992    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78628 E=    -119.260286502685     steps=   88 RMS= 0.56337E-02 Markov E=    -120.253199159096     t=     4649.5
guidesymopt> initial guidesym value for identity orientation=    -20.59722248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85927545    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96476736     iterations=    14 aa      2.17030        -1.82342         1.40005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.71397195     iterations=    13 aa    -0.877949E-01   -0.104644E-01     1.85529    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38513925     iterations=    29 aa     0.798542         1.96398         1.87090    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.14707736     iterations=    11 aa      2.39073        0.419943         1.15639    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97213065     iterations=    15 aa      2.14081        0.896118       -0.256727    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.97213065     iterations=    27 aa    -0.901215        0.425162E-01    -1.30440    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38513925     iterations=    17 aa     -1.48034       -0.813815E-01    0.334606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30183341     iterations=    10 aa     0.537645        -1.29933        0.382816E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96476736     iterations=    13 aa     0.498467        0.774392        0.277324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87506688     iterations=    10 aa     0.832619       -0.220155        0.967713    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.14707736     iterations=    11 aa      2.34013         1.12561         1.37041    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76952678     iterations=    13 aa     0.263614       -0.968356       -0.749597    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96476736     iterations=    19 aa      1.76781        -2.05582         1.32654    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.14707736     iterations=    15 aa      1.03190        -1.89409       -0.193567    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39927883     iterations=    12 aa      1.43369       -0.547608E-02   -0.349781    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.87506688     iterations=     9 aa     0.433668       -0.712166       -0.472723    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87506688     iterations=     8 aa     -2.37724        0.346068        0.618388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87506688     iterations=    11 aa     0.952173        0.475722         2.29592    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46819988     iterations=     9 aa    -0.529379         1.80742        0.613054    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.14707736     iterations=    22 aa     0.465836         1.09459        -1.92873    
guidesymopt> BEST orientation guidesym value     -21.14707736     for aa      1.031896583        -1.894088668       -0.1935666194     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2531992     RMS=    0.5633670070E-02
guidesymcheck> mean and sd:         0.4013908182        0.3116895075 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.6086089194        1.6086089194       -2.9028648079
      55        1.6251780796        1.6251780796       -3.5811925572
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78629 E=     -119.1581743434 steps=  116 RMS= 0.71606E-02                               t=     4649.6
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78630 E=     -119.5241495043 steps=  117 RMS= 0.74584E-02                               t=     4649.7
guidesymcheck> mean and sd:         0.4119104649        0.3278095049 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      27        1.4985487267        1.9092164110       -3.8155931408
      62        1.5839572383        2.7462958798       -3.1871054302
      55        1.6300914717        3.2552695513       -3.7189369526
guidesymcheck> suggest replacing atom       55 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78631 E=     -119.8390476583 steps=  110 RMS= 0.69456E-02                               t=     4649.8
guidesymcheck> suggest replacing atom       27 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78632 E=     -119.1144427453 steps=   82 RMS= 0.73821E-02                               t=     4649.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78633 E=    -119.140163331652     steps=   78 RMS= 0.78858E-02 Markov E=    -120.253199159096     t=     4649.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78634 E=    -120.210112293750     steps=  154 RMS= 0.74850E-02 Markov E=    -120.253199159096     t=     4649.9
guidesymopt> initial guidesym value for identity orientation=    -20.27205657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37567274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56961817     iterations=    15 aa     0.476329       -0.754709       -0.427820    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77364099     iterations=    20 aa      2.34769        0.913214         1.36535    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38431137     iterations=     9 aa     -2.60290        -1.63161        0.232531    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.82004317     iterations=    14 aa     -1.64993        -1.58725       -0.162824    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77364099     iterations=    11 aa      1.67691        -1.31039        0.300303    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59108687     iterations=     8 aa      2.20214       -0.354421        -1.13109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38431137     iterations=     7 aa    -0.952112E-01   -0.207123        -2.73939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65567109     iterations=     6 aa      2.32597       -0.569618        0.264997    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09474509     iterations=     9 aa     0.557050        -1.79905        0.888694    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65567109     iterations=     9 aa    -0.886962        -2.64345        -1.09763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15003583     iterations=    11 aa     0.711177       -0.777800        0.972017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11308635     iterations=    10 aa    -0.366026        0.353159         2.52005    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16576791     iterations=     7 aa    -0.960804       -0.322323E-02    -2.86417    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09474509     iterations=    12 aa    -0.239384        -1.78367        0.281136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00294028     iterations=     6 aa     -1.03080        -1.65768        -2.39084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59108687     iterations=    14 aa      2.10524        0.254420       -0.815629    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37567274     iterations=    35 aa     0.877100E-01   -0.282690E-01    -1.10885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56961817     iterations=    13 aa     0.755300         2.41608        -1.06644    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27032353     iterations=     6 aa      1.93131        -1.40968        -1.00201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.13078577     iterations=     9 aa    -0.606051         2.88342        0.793050    
guidesymopt> BEST orientation guidesym value     -20.82004317     for aa     -1.649930579        -1.587251625       -0.1628239255     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2101123     RMS=    0.7484996806E-02
guidesymcheck> mean and sd:         0.4570129486        0.3740621261 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.8811088252        1.8811088252       -3.1366470211
      59        1.9362745275        1.9362745275       -3.6370070796
guidesymcheck> suggest replacing atom       59 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78635 E=     -119.0817045346 steps=  108 RMS= 0.58537E-02                               t=     4650.0
guidesymcheck> suggest replacing atom       42 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78636 E=     -119.5407416408 steps=   93 RMS= 0.65779E-02                               t=     4650.1
guidesymcheck> mean and sd:         0.4893146603        0.4102748875 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        2.2012838546        2.4060078285       -3.3938906918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78637 E=    -119.169990425118     steps=  168 RMS= 0.54186E-02 Markov E=    -120.210112293750     t=     4650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78638 E=    -118.668091089473     steps=   89 RMS= 0.73389E-02 Markov E=    -120.210112293750     t=     4650.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78639 E=    -120.442724657692     steps=   85 RMS= 0.51928E-02 Markov E=    -120.210112293750     t=     4650.3
guidesymopt> initial guidesym value for identity orientation=    -20.23342548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73543402    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96735576     iterations=     9 aa     -1.42174         1.55239       -0.983398E-02
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36663014     iterations=    12 aa     0.612204        -1.27396       -0.843139    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32124535     iterations=    12 aa      1.24522        0.785463        -1.10860    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39288436     iterations=     9 aa      1.35109        0.457132        0.295475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31685175     iterations=     8 aa     -1.74933        -2.40102       -0.203348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39005117     iterations=    20 aa     0.202781        0.218177         2.86422    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48882226     iterations=    10 aa     0.911012        -1.20988         1.19310    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32362035     iterations=    18 aa     0.662376        0.491771         1.30860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.96312011     iterations=    14 aa      2.19665       -0.824335        0.176528    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07788414     iterations=    15 aa      1.50467        -2.20914         1.12622    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21849176     iterations=     9 aa      1.86722         1.95741        0.181101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32362035     iterations=    13 aa     -2.28887       -0.741900        0.344982    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56691843     iterations=    12 aa     -1.66438         2.16683         1.32505    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28816947     iterations=    14 aa     0.266305        -1.91153       -0.630988E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35448688     iterations=    11 aa     0.987080E-01    -1.84359        -2.01723    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80614320     iterations=    10 aa      1.82419        -1.10451        0.249407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73543402     iterations=    23 aa     0.704996        -1.30199         2.22541    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22166871     iterations=    14 aa     -1.20105        0.980113         1.24536    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39005117     iterations=     8 aa     -2.91788       -0.683014        0.231517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73543402     iterations=     7 aa     0.887951         1.82637        0.436509    
guidesymopt> BEST orientation guidesym value     -21.07788414     for aa      1.504674920        -2.209141589         1.126219133     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4427247     RMS=    0.5192844976E-02
guidesymcheck> mean and sd:         0.4637646336        0.3906195792 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9269843571        1.9269843571       -3.3173925738
guidesymcheck> mean and sd:         0.4451840227        0.3761864792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        1.7934119097        2.4028791113       -3.9169113043
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78640 E=    -118.757134723675     steps=  115 RMS= 0.78899E-02 Markov E=    -120.442724657692     t=     4650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78641 E=    -119.988926004680     steps=   88 RMS= 0.72399E-02 Markov E=    -120.442724657692     t=     4650.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78642 E=    -119.429882814412     steps=  105 RMS= 0.56315E-02 Markov E=    -120.442724657692     t=     4650.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78643 E=    -118.610340736109     steps=  106 RMS= 0.67570E-02 Markov E=    -120.442724657692     t=     4650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78644 E=    -120.442233396517     steps=   79 RMS= 0.61301E-02 Markov E=    -120.442724657692     t=     4650.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78645 E=    -119.889009044153     steps=  126 RMS= 0.71407E-02 Markov E=    -120.442233396517     t=     4650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78646 E=    -119.360581084858     steps=   79 RMS= 0.66626E-02 Markov E=    -120.442233396517     t=     4650.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78647 E=    -119.616791111542     steps=   89 RMS= 0.78062E-02 Markov E=    -120.442233396517     t=     4650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78648 E=    -119.586894211767     steps=   98 RMS= 0.71676E-02 Markov E=    -120.442233396517     t=     4650.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78649 E=    -120.120875533330     steps=  127 RMS= 0.72028E-02 Markov E=    -120.442233396517     t=     4650.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78650 E=    -120.408722022732     steps=   88 RMS= 0.74233E-02 Markov E=    -120.442233396517     t=     4651.0
guidesymopt> initial guidesym value for identity orientation=    -20.18062481    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69008850    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29744492     iterations=    11 aa    -0.187792       -0.418416         1.31954    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36779909     iterations=    11 aa     0.891567         2.30561        -2.26458    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19012830     iterations=     8 aa     0.117673E-01     1.05645         2.92800    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39566579     iterations=    12 aa     -1.73640        -1.28457         1.70552    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24665298     iterations=     7 aa      1.63813        -1.21712        0.896994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61676161     iterations=    11 aa     0.760027        0.789149        -2.17724    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.81232775     iterations=    12 aa      1.09629       -0.189072         1.18813    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93230856     iterations=    12 aa     0.927904        0.974854E-01    -1.50879    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31478505     iterations=    15 aa     -2.78229         1.03477       -0.169324E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50642665     iterations=    12 aa    -0.839907         2.37007         1.16299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36779909     iterations=    19 aa    -0.730350         1.71141        -1.40734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81232775     iterations=    12 aa     -1.65449         1.30558        0.192928    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12381560     iterations=     9 aa    -0.778719E-01    0.954499       -0.507073E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30123528     iterations=     9 aa    -0.904097        -2.77755       -0.134063    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93230856     iterations=    10 aa     -2.36595       -0.477126       -0.704409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69008850     iterations=    13 aa    -0.413617         2.18913         1.19257    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.93230856     iterations=    12 aa     -1.90065         2.40034        -1.32730    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.93230856     iterations=     5 aa     0.906734        0.149862        -1.39945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.36779909     iterations=    11 aa     -1.58954       -0.695116        0.942323    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76021186     iterations=     9 aa    -0.841743       -0.446157         1.96720    
guidesymopt> BEST orientation guidesym value     -20.93230856     for aa     -1.900654655         2.400342181        -1.327302572     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4087220     RMS=    0.7423313422E-02
guidesymcheck> mean and sd:         0.4944824446        0.4371291596 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.4464941304        2.4464941304       -3.6270178421
guidesymcheck> mean and sd:         0.4775042503        0.4475818013 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.4277865649        3.4466127804       -3.3279213503
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78651 E=    -120.201897823963     steps=   67 RMS= 0.59008E-02 Markov E=    -120.408722022732     t=     4651.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78652 E=    -120.230296068457     steps=  101 RMS= 0.53326E-02 Markov E=    -120.408722022732     t=     4651.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78653 E=    -119.173005491298     steps=  143 RMS= 0.53627E-02 Markov E=    -120.408722022732     t=     4651.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78654 E=    -120.114664922385     steps=  114 RMS= 0.67854E-02 Markov E=    -120.408722022732     t=     4651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78655 E=    -119.236286371903     steps=   71 RMS= 0.73509E-02 Markov E=    -120.408722022732     t=     4651.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78656 E=    -119.137830333020     steps=   84 RMS= 0.59062E-02 Markov E=    -120.408722022732     t=     4651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78657 E=    -118.674004885991     steps=  106 RMS= 0.77739E-02 Markov E=    -120.408722022732     t=     4651.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78658 E=    -120.082679882128     steps=   86 RMS= 0.77681E-02 Markov E=    -120.408722022732     t=     4651.5
guidesymopt> initial guidesym value for identity orientation=    -20.19597423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57957552    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86445218     iterations=    10 aa    -0.962023        -1.09479        -2.53067    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.84670208     iterations=    29 aa     -1.41100        -1.91384        0.237802    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62298719     iterations=    28 aa    -0.324997        0.791631       -0.738257E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22373244     iterations=    11 aa      2.16528         1.93743       -0.299265    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57957552     iterations=    13 aa      1.91088        -2.11292        -1.45978    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22855248     iterations=     8 aa      1.37382       -0.680849        -1.02062    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75906211     iterations=    11 aa     0.410317         2.07636        0.739781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34934183     iterations=     9 aa      3.18875        0.722972       -0.885516E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97674822     iterations=    10 aa     0.708422        0.719957        -1.31161    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61283737     iterations=    18 aa     -1.82660        -1.97858        -1.29044    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38427466     iterations=    11 aa     0.334172E-03    -1.39438        0.101744    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62298719     iterations=     7 aa     0.932971        0.696994        -2.49675    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08549839     iterations=    13 aa    -0.650807        -2.15896         2.01819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75906211     iterations=    11 aa     -1.25311        0.188130        -1.63391    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86445218     iterations=     9 aa     -1.70709        -2.39765         1.63712    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10084613     iterations=    10 aa      1.70877        0.175231        0.304146    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74286915     iterations=    12 aa      1.60258         2.43215         1.23145    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07760465     iterations=     7 aa      1.38221        0.786308        -1.99407    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84670208     iterations=    11 aa     0.624349        0.462608       -0.965879E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61283737     iterations=    13 aa     0.299963        -2.27524       -0.551213    
guidesymopt> BEST orientation guidesym value     -20.86445218     for aa    -0.9620231431        -1.094789651        -2.530674533     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0826799     RMS=    0.7768091121E-02
guidesymcheck> mean and sd:         0.5257066618        0.4353653779 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.9064177054        1.9064177054       -3.3121264395
guidesymcheck> mean and sd:         0.5119940683        0.4401120816 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78659 E=    -119.678630430552     steps=  116 RMS= 0.64110E-02 Markov E=    -120.082679882128     t=     4651.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78660 E=    -120.266300354069     steps=   78 RMS= 0.74267E-02 Markov E=    -120.082679882128     t=     4651.6
guidesymopt> initial guidesym value for identity orientation=    -20.31507081    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75565089    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34858392     iterations=     8 aa     -1.57218         2.30081       -0.725341    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36645725     iterations=    13 aa      1.40463         1.17382         1.16122    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.94435308     iterations=    22 aa     0.917192        -2.21154       -0.574484    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49584367     iterations=    11 aa     -1.24037         1.21486       -0.910925    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.95197880     iterations=    10 aa    -0.242890         1.20693         1.71451    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32966192     iterations=     9 aa    -0.512777E-01    -1.83212        0.282406    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51412637     iterations=    28 aa     -2.36332         2.05086       -0.402134    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32966192     iterations=     8 aa     0.662501         1.15829       -0.494805    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.98035604     iterations=    10 aa    -0.696663E-01    -1.12988        -1.47254    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51412637     iterations=    14 aa    -0.177133        0.281639         2.43170    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51412637     iterations=    14 aa      3.06898       -0.940201        0.385769    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51412637     iterations=    10 aa     0.226892        0.131586       -0.760640    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51412637     iterations=    11 aa     0.308371       -0.529276E-01    -2.14200    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33008035     iterations=     9 aa      1.87786        -1.13448         1.75710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74927217     iterations=    10 aa     -1.54067         2.09325        -1.44844    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47830942     iterations=    20 aa     -1.01724         1.90367         1.63796    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34319482     iterations=    11 aa     0.656130        0.519755         1.31597    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51412637     iterations=    15 aa     0.153889E-01    0.271835         1.20553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32966192     iterations=     6 aa     -2.09920       -0.437971        -1.50675    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.84984808     iterations=    25 aa      1.16989        0.967187        -2.92491    
guidesymopt> BEST orientation guidesym value     -20.98035604     for aa    -0.6966634728E-01    -1.129883126        -1.472542089     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2663004     RMS=    0.7426654966E-02
guidesymcheck> mean and sd:         0.5019507439        0.3774631991 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5045833253        0.3929802487 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78661 E=    -119.867728284399     steps=   60 RMS= 0.70976E-02 Markov E=    -120.266300354069     t=     4651.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78662 E=    -120.368074433165     steps=   89 RMS= 0.68806E-02 Markov E=    -120.266300354069     t=     4651.7
guidesymopt> initial guidesym value for identity orientation=    -20.28923123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74042201    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35696996     iterations=    22 aa    -0.756840         1.14862        0.543052    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74042201     iterations=    11 aa      2.03172        0.664279       -0.536337    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93237045     iterations=    14 aa     0.621625         1.06932        -2.33328    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05283387     iterations=    12 aa    -0.118012        -1.15405        -1.59740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24993853     iterations=     9 aa    -0.229531       -0.249907         1.26672    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05283387     iterations=    16 aa     -2.25434        0.410688E-01    0.881462    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51883206     iterations=    13 aa      2.39928        0.567342       -0.154584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41743403     iterations=    11 aa     -1.65693        0.642400       -0.839526    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74042201     iterations=    17 aa     0.557398        -1.21974         2.18569    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41743403     iterations=     6 aa      1.24687        -1.01820        -1.42215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74042201     iterations=    10 aa      2.03487        -1.63713        -1.50059    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.04458162     iterations=    18 aa    -0.882044       -0.174930E-01     1.06370    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35420771     iterations=    16 aa     0.786123       -0.170118       -0.374782    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57707816     iterations=    11 aa      1.88794        0.836646        -1.53566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74042201     iterations=     9 aa      1.95078        -1.82578        -1.54583    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84235280     iterations=    12 aa      1.19350        0.519894E-01    -1.39815    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33660642     iterations=    12 aa    -0.146967         1.42047        0.657407    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33660642     iterations=    14 aa     0.261420         1.37370        0.175325    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48759141     iterations=    11 aa    -0.179429       -0.211861        -3.15375    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74042201     iterations=    12 aa     0.211638        -1.20397         1.75326    
guidesymopt> BEST orientation guidesym value     -21.05283387     for aa    -0.1180116076        -1.154053863        -1.597403136     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3680744     RMS=    0.6880597436E-02
guidesymcheck> mean and sd:         0.4833631338        0.3622918538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4990831199        0.3814626800 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78663 E=    -120.017964083274     steps=  111 RMS= 0.64703E-02 Markov E=    -120.368074433165     t=     4651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78664 E=    -119.568199481370     steps=  110 RMS= 0.73789E-02 Markov E=    -120.368074433165     t=     4651.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78665 E=    -120.367375548814     steps=   76 RMS= 0.68322E-02 Markov E=    -120.368074433165     t=     4652.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78666 E=    -119.608306624939     steps=   80 RMS= 0.78951E-02 Markov E=    -120.367375548814     t=     4652.0
guidesymopt> initial guidesym value for identity orientation=    -20.19395059    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04314433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42173386     iterations=    17 aa      1.48974         1.20729        -1.20028    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13840846     iterations=    15 aa     0.148184         1.47782        0.351620    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.81196322     iterations=     7 aa      2.10077       -0.916337        0.105674    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28198395     iterations=    13 aa    -0.868103        -1.48611         1.54743    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80855027     iterations=    12 aa      1.08933       -0.137176         1.23019    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13840846     iterations=     7 aa     -1.03352        -1.33959       -0.513310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06777692     iterations=     9 aa     0.487425        -1.83714        0.191785    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40424739     iterations=    10 aa     -1.77238        -1.65382        0.806864    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28601802     iterations=    11 aa      2.86625       -0.172876       -0.108665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25892853     iterations=     8 aa     0.791041        -1.20381       -0.854244    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08011995     iterations=    10 aa     0.317110       -0.598534         1.09936    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38413174     iterations=    13 aa     -1.88574        -1.35311         1.74508    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40448272     iterations=    18 aa     0.140140         1.11873        -1.20431    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40835853     iterations=     6 aa      1.02964         2.23844        0.657003    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18915705     iterations=     8 aa     -1.36640        -1.39606        -1.44809    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.04314433     iterations=    17 aa      1.14243       -0.764067        -2.33192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53089628     iterations=    24 aa      2.14719        0.675720       -0.788229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18052953     iterations=     7 aa      1.06535       -0.725025       -0.630900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40835853     iterations=    10 aa     0.180887        -1.02845         2.44096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47654461     iterations=    12 aa    -0.287567         1.30999        -1.79289    
guidesymopt> BEST orientation guidesym value     -21.04314433     for aa      1.142432106       -0.7640665761        -2.331924979     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6083066     RMS=    0.7895102381E-02
guidesymcheck> mean and sd:         0.4325492534        0.2966335107 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4348666891        0.2975120618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78667 E=    -120.163682917222     steps=  129 RMS= 0.79907E-02 Markov E=    -119.608306624939     t=     4652.1
guidesymopt> initial guidesym value for identity orientation=    -20.23996165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59673182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16839400     iterations=    13 aa      1.30184         1.67117         1.47573    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.76822393     iterations=    19 aa    -0.544628        0.642742       -0.522830E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16839400     iterations=    12 aa      1.82305       -0.464944E-01    0.241031    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.87325666     iterations=    10 aa     0.795445        0.595064       -0.173951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35651454     iterations=    18 aa    -0.399905E-02   -0.945393E-01    -1.23079    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56579443     iterations=    16 aa    -0.892750       -0.151274        -1.05804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65735320     iterations=    21 aa     0.742133E-01     2.22249        0.759050    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.65735320     iterations=     8 aa     -1.22185        0.516599        -2.27630    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25515209     iterations=     8 aa     0.413099         1.61943       -0.443573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31487731     iterations=     9 aa      1.16906        0.139882        -1.90976    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10397063     iterations=    19 aa      1.49140        -1.93129        -1.22661    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25515209     iterations=    25 aa    -0.815745        -1.33464       -0.945732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65735320     iterations=    11 aa      1.67803         1.31796       -0.252605    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25515209     iterations=    17 aa     -1.33300         1.20603         1.18026    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76822393     iterations=    11 aa    -0.422297        0.735664       -0.394069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80549399     iterations=    10 aa     0.541071        -2.19299       -0.486020    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65735320     iterations=     7 aa     0.274967        -1.13444         1.67512    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65735320     iterations=     9 aa    -0.327574       -0.987334        0.675542    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35651454     iterations=    12 aa      2.46430         1.93056       -0.138444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56579443     iterations=    11 aa     0.445112E-01   -0.974913         1.64301    
guidesymopt> BEST orientation guidesym value     -20.87325666     for aa     0.7954450155        0.5950637073       -0.1739508951     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1636829     RMS=    0.7990683876E-02
guidesymcheck> mean and sd:         0.4186869807        0.2905379130 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4092410681        0.2875399112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      32        1.3367118544        1.4526271600       -2.7304095934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78668 E=    -119.852536346657     steps=   71 RMS= 0.61394E-02 Markov E=    -120.163682917222     t=     4652.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78669 E=    -120.131870917467     steps=   87 RMS= 0.62332E-02 Markov E=    -120.163682917222     t=     4652.3
guidesymopt> initial guidesym value for identity orientation=    -20.26165394    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79641592    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90649875     iterations=    15 aa     0.936450         2.21917        -1.14899    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05914279     iterations=     9 aa     -1.72384        -1.19497         1.12149    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.79641592     iterations=     9 aa    -0.742409       -0.450203       -0.322821    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91925954     iterations=     7 aa    -0.318085        0.486038        -2.51741    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.10057880     iterations=    13 aa     0.492345        0.884711        0.578469    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90649875     iterations=    13 aa    -0.506130        -1.10037        -1.96686    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.90394271     iterations=    13 aa    -0.822851        0.472651        0.699389    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16739447     iterations=    16 aa     -1.50759         1.10424         1.31267    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90394271     iterations=     7 aa      2.30547         1.45382         1.35566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79641592     iterations=    15 aa     0.376553        -1.03081         2.22113    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25096964     iterations=    13 aa      1.58479       -0.898964       -0.462837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.90649875     iterations=    11 aa    -0.211481         2.20451       -0.648817    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79641592     iterations=    14 aa     0.526528         2.30579        0.641574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25096964     iterations=    10 aa     -1.03112        0.955745       -0.933951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90394271     iterations=    11 aa     -1.66929        -2.05691        -1.29429    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.90649875     iterations=    12 aa    -0.960310        -1.00958        -2.52058    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26078002     iterations=    17 aa      2.17489        -1.02087         1.71703    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91925954     iterations=     7 aa      2.54796        -1.11910       -0.400339    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.79641592     iterations=    11 aa    -0.712047       -0.492714       -0.210073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79641592     iterations=    12 aa     0.772039         2.20513        0.532162    
guidesymopt> BEST orientation guidesym value     -21.10057880     for aa     0.4923446021        0.8847114825        0.5784686847     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1318709     RMS=    0.6233245343E-02
guidesymcheck> mean and sd:         0.4088090415        0.3551580463 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.5095970824        1.5095970824       -3.3426971728
guidesymcheck> mean and sd:         0.3767754195        0.2975784495 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78670 E=    -119.323737447184     steps=  141 RMS= 0.63710E-02 Markov E=    -120.131870917467     t=     4652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78671 E=    -119.108045580475     steps=   92 RMS= 0.64433E-02 Markov E=    -120.131870917467     t=     4652.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78672 E=    -118.513810977178     steps=  121 RMS= 0.78971E-02 Markov E=    -120.131870917467     t=     4652.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78673 E=    -119.924643190384     steps=   95 RMS= 0.63161E-02 Markov E=    -120.131870917467     t=     4652.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78674 E=    -120.003055911930     steps=  139 RMS= 0.60686E-02 Markov E=    -120.131870917467     t=     4652.6
guidesymopt> initial guidesym value for identity orientation=    -19.98171272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99105333    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50926737     iterations=    12 aa    -0.824784E-01   -0.863096         1.30385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66034540     iterations=    11 aa      1.39121        -1.79253       -0.321963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98508803     iterations=     8 aa     -1.12783        0.545965E-01    0.268050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54655919     iterations=    28 aa     0.623603         2.05528        -1.37141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04911885     iterations=     5 aa     0.811593         1.11398        -1.41481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54655919     iterations=     8 aa     -2.04330       -0.613584E-01     1.11895    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50926737     iterations=    17 aa     0.533507       -0.927484         2.43616    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98341629     iterations=     7 aa    -0.148449         2.30743         2.12387    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65426367     iterations=     7 aa     -1.98161        0.892151        0.544047    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00599217     iterations=    11 aa     0.822848        -1.20966        -1.12298    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96741566     iterations=    20 aa      1.78967        0.339721E-01    -1.90102    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22014554     iterations=    11 aa    -0.717317E-01   -0.154650       -0.439451    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00134603     iterations=    11 aa     -1.31497        0.250718        0.438734E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54655919     iterations=    14 aa     0.825534       -0.961476       -0.865909E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50926737     iterations=    29 aa      2.36641        0.473171       -0.566446    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.99105333     iterations=    13 aa      1.12027       -0.485160        -2.01277    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02058282     iterations=     8 aa    -0.614254         1.66224        0.586891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.50945152     iterations=    15 aa      1.77221        -1.34693        0.315814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65426367     iterations=     9 aa      1.07973       -0.206143         1.26810    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22014554     iterations=     7 aa      3.09826       -0.243624       -0.260984    
guidesymopt> BEST orientation guidesym value     -20.99105333     for aa     -2.009683725         1.700060880        -1.417949483     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0030559     RMS=    0.6068616902E-02
guidesymcheck> mean and sd:         0.3674331524        0.2483735946 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3961058338        0.2982041196 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4576781197        1.6990275515       -3.8306875226
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78675 E=    -119.124527743840     steps=  120 RMS= 0.67447E-02 Markov E=    -120.003055911930     t=     4652.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78676 E=    -120.003239920626     steps=   54 RMS= 0.59038E-02 Markov E=    -120.003055911930     t=     4652.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78677 E=    -119.959336982048     steps=   96 RMS= 0.71372E-02 Markov E=    -120.003239920626     t=     4652.9
guidesymopt> initial guidesym value for identity orientation=    -20.10109316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63495490    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22466405     iterations=    11 aa      1.56288         2.83421       -0.191205E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.63495490     iterations=    16 aa    -0.162019         2.50512        0.898447    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67811473     iterations=    14 aa      1.14240        0.924066         2.78997    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.06643562     iterations=    11 aa     0.728041        0.688856        0.622943E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.63495490     iterations=    12 aa     0.435298        -1.00658         2.39137    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22466405     iterations=    12 aa     -2.77885        -1.27486       -0.719157E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05816840     iterations=    15 aa      2.00710       -0.254358       -0.215906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47991337     iterations=    14 aa     -1.80780        -2.20522        -1.33848    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.63495490     iterations=    10 aa    -0.911662        0.570152        -2.31253    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55349353     iterations=    16 aa     0.273856         1.02883        -1.61790    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63495490     iterations=     9 aa    -0.314877       -0.806392        0.959934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55349353     iterations=    17 aa     -1.77781        -1.95605        -1.31304    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55349353     iterations=    18 aa     -1.01132        -2.23902        -1.08030    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.85082834     iterations=    14 aa    -0.713598        0.328089       -0.462149    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.06643562     iterations=     8 aa     0.315337E-01     1.11350         1.48545    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10092176     iterations=    14 aa     0.763565E-01   -0.149146         1.45558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63495490     iterations=    12 aa      1.75006         1.50993        0.244644E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99410404     iterations=    10 aa      1.04918         1.23946        0.913850E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03636855     iterations=    10 aa      1.33363       -0.807702       -0.423567    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06426302     iterations=     5 aa     0.942808        -2.36843        -1.63014    
guidesymopt> BEST orientation guidesym value     -21.06643562     for aa     0.3153366807E-01     1.113503603         1.485452163     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9593370     RMS=    0.7137199479E-02
guidesymcheck> mean and sd:         0.4194406111        0.3464494599 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.6644562887        1.6644562887       -3.6806834119
guidesymcheck> mean and sd:         0.3716443334        0.2676914106 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78678 E=    -120.373880548762     steps=  128 RMS= 0.78651E-02 Markov E=    -119.959336982048     t=     4652.9
guidesymopt> initial guidesym value for identity orientation=    -19.75228975    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33615963    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26242300     iterations=     9 aa      2.34082        0.373286        0.966619    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10343259     iterations=    16 aa      1.21884       -0.598325        -2.67545    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11002994     iterations=    12 aa    -0.592765       -0.652412        0.411786    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02657825     iterations=     9 aa      2.21278        0.546821        0.636059    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.33615963     iterations=    23 aa     0.745976       -0.452978        0.676262    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10666985     iterations=     9 aa    -0.930826        0.410754        -2.48767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16040592     iterations=    11 aa      1.39848        0.165300        0.558606    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.75590935     iterations=     9 aa    -0.780371       -0.578580        -2.06064    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.33615963     iterations=     9 aa    -0.275260       -0.949690        -1.76113    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88452560     iterations=    11 aa     0.524056       -0.663487         3.01762    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10343259     iterations=     8 aa      1.17869       -0.242055        -2.24783    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.66502819     iterations=    18 aa     0.688953        -1.22368        -1.96513    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11002994     iterations=    17 aa    -0.926667         2.49904         1.20500    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.75352337     iterations=    17 aa      1.54037        0.511222        -1.43368    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97371343     iterations=    18 aa    -0.324442        -2.46191       -0.531893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98618903     iterations=     6 aa     -2.08525       -0.601743         1.54458    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86132732     iterations=    14 aa    -0.217705        0.225853         2.96995    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10343259     iterations=     8 aa    -0.252002         1.00132         1.43842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17638060     iterations=     8 aa      1.14976         1.46697        -1.17541    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86725410     iterations=     9 aa    -0.121748        0.753073E-01    -1.91327    
guidesymopt> BEST orientation guidesym value     -20.33615963     for aa    -0.5761021247       -0.9290576467        -2.253186770     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3738805     RMS=    0.7865139770E-02
guidesymcheck> mean and sd:         0.5374723844        0.4482117192 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.9179735268        1.9179735268       -3.0847845468
      12        1.9818684443        1.9818684443       -3.6881736670
guidesymcheck> suggest replacing atom       12 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78679 E=     -119.7066399375 steps=   74 RMS= 0.75370E-02                               t=     4653.0
guidesymcheck> suggest replacing atom       34 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78680 E=     -119.2858656806 steps=   67 RMS= 0.77066E-02                               t=     4653.1
guidesymcheck> mean and sd:         0.5181817595        0.4296749935 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        2.0803815418        3.0052233145       -3.3304374667
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78681 E=    -119.604283338966     steps=   85 RMS= 0.79525E-02 Markov E=    -120.373880548762     t=     4653.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78682 E=    -118.595034229689     steps=  131 RMS= 0.67745E-02 Markov E=    -120.373880548762     t=     4653.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78683 E=    -119.655245512227     steps=  129 RMS= 0.52959E-02 Markov E=    -120.373880548762     t=     4653.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78684 E=    -120.440680296817     steps=   64 RMS= 0.75647E-02 Markov E=    -120.373880548762     t=     4653.3
guidesymopt> initial guidesym value for identity orientation=    -19.81392025    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.16476331    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84280246     iterations=    13 aa     0.302812         3.25259        0.523164    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.28692642     iterations=    10 aa    -0.737189        0.642621        0.614072E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01611146     iterations=    16 aa     -1.96298        -1.89844        -1.03232    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.38488874     iterations=    17 aa     -2.09300         1.09419        0.405598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16345997     iterations=    16 aa    -0.663900       -0.564327        0.941871E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17884079     iterations=    22 aa      2.48039        -1.40093        -1.13679    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17884079     iterations=    16 aa     0.390227       -0.829658         1.98743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90153769     iterations=    14 aa     0.163959        0.688671E-01    0.755318    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28692642     iterations=    11 aa    -0.797904        0.569651        0.239566    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28692642     iterations=     9 aa    -0.376455        0.934540       -0.802379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26738955     iterations=    11 aa     -1.32809         1.23631         1.03568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28692642     iterations=    11 aa     0.885842        -2.01523       -0.462781    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85250777     iterations=    11 aa     -1.18087        0.878303        -1.55186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26738955     iterations=    12 aa    -0.957316         1.46260        0.689073    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17884079     iterations=    11 aa      2.50385        0.323677       -0.745785    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.03614945     iterations=    11 aa      1.01590        -2.09058       -0.829820    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28692642     iterations=     6 aa     0.594179         1.14265        -2.33274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26738955     iterations=    14 aa      1.79426       -0.334283         1.98387    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01611146     iterations=     7 aa    -0.963507       -0.111353         2.30018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77649869     iterations=    14 aa     -1.50151        0.206963        -2.69297    
guidesymopt> BEST orientation guidesym value     -20.38488874     for aa     -2.093004596         1.094191325        0.4055981919     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4406803     RMS=    0.7564726201E-02
guidesymcheck> mean and sd:         0.5026961647        0.3889131921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5510181017        0.4812515724 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        2.2000847758        3.4645530505       -3.7041695681
      12        2.3300623565        3.9800319911       -3.6795025606
guidesymcheck> suggest replacing atom       12 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78685 E=     -120.4413666094 steps=   51 RMS= 0.61572E-02                               t=     4653.4
guidesymcheck> suggest replacing atom       59 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78686 E=     -120.4405259642 steps=   83 RMS= 0.69978E-02                               t=     4653.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78687 E=    -120.440338910786     steps=   94 RMS= 0.76886E-02 Markov E=    -120.440680296817     t=     4653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78688 E=    -119.328457972877     steps=  102 RMS= 0.77644E-02 Markov E=    -120.440338910786     t=     4653.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78689 E=    -120.439636357592     steps=   73 RMS= 0.61160E-02 Markov E=    -120.440338910786     t=     4653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78690 E=    -118.989986257107     steps=   77 RMS= 0.59002E-02 Markov E=    -120.439636357592     t=     4653.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78691 E=    -119.667188498616     steps=  138 RMS= 0.71241E-02 Markov E=    -120.439636357592     t=     4653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78692 E=    -120.441082188802     steps=   66 RMS= 0.72929E-02 Markov E=    -120.439636357592     t=     4653.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78693 E=    -120.440370176773     steps=   76 RMS= 0.60317E-02 Markov E=    -120.441082188802     t=     4653.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78694 E=    -120.440872834153     steps=   76 RMS= 0.71982E-02 Markov E=    -120.440370176773     t=     4653.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78695 E=    -119.242152397320     steps=   75 RMS= 0.76776E-02 Markov E=    -120.440872834153     t=     4653.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78696 E=    -119.389532749018     steps=  121 RMS= 0.72886E-02 Markov E=    -120.440872834153     t=     4653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78697 E=    -120.390320669950     steps=   60 RMS= 0.45371E-02 Markov E=    -120.440872834153     t=     4653.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78698 E=    -120.439717828709     steps=   76 RMS= 0.72654E-02 Markov E=    -120.440872834153     t=     4654.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78699 E=    -119.677372230271     steps=  115 RMS= 0.55746E-02 Markov E=    -120.439717828709     t=     4654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78700 E=    -119.621198347649     steps=   73 RMS= 0.65505E-02 Markov E=    -120.439717828709     t=     4654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78701 E=    -120.438872099926     steps=   77 RMS= 0.74221E-02 Markov E=    -120.439717828709     t=     4654.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78702 E=    -119.292074383660     steps=  136 RMS= 0.67142E-02 Markov E=    -120.438872099926     t=     4654.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78703 E=    -120.438611932518     steps=   57 RMS= 0.77747E-02 Markov E=    -120.438872099926     t=     4654.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78704 E=    -120.389651986365     steps=   67 RMS= 0.75247E-02 Markov E=    -120.438611932518     t=     4654.3
guidesymopt> initial guidesym value for identity orientation=    -19.74735986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.84845331    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -19.93409786     iterations=     8 aa     0.911643         2.10000        0.212179    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.89468714     iterations=    12 aa    -0.486823        -1.47125       -0.696165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73096543     iterations=     9 aa     0.957160E-01     1.69795         2.14716    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89468714     iterations=    14 aa      1.87616        0.805581        -1.83995    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88219652     iterations=     8 aa      2.82382        -1.68780        0.191891    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.75129400     iterations=    13 aa     -1.70974       -0.174064        0.470456    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.89701109     iterations=     8 aa     -1.85061        -1.07041         1.21896    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.20609195     iterations=    11 aa     -2.25690       -0.752309E-01   -0.741686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91128354     iterations=    13 aa     0.656320         2.32633        0.587191    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85262806     iterations=    15 aa      2.43735       -0.449146        0.807651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.64026897     iterations=     9 aa      1.67827        0.734096        0.764286E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69960791     iterations=    11 aa    -0.377606       -0.371209E-01     1.08224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85099793     iterations=    12 aa    -0.190404        -2.31952       -0.885351    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.73840645     iterations=    12 aa     0.717878         2.46168       -0.381514    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.38728281     iterations=    11 aa     0.111406        -1.71801        0.499220    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88219652     iterations=     8 aa    -0.965766        -2.89243        0.268036    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75129400     iterations=    21 aa     -1.69697        0.116663        0.217558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81394644     iterations=    10 aa     0.119267        0.890901        -1.99705    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76478663     iterations=    16 aa     -1.93260         2.25137        0.244875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85262806     iterations=    19 aa      2.49981       -0.246251        0.876457    
guidesymopt> BEST orientation guidesym value     -20.20609195     for aa     -2.256900408       -0.7523094313E-01   -0.7416861450     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3896520     RMS=    0.7524731708E-02
guidesymcheck> mean and sd:         0.5047995463        0.3661974043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        2.1046721563        2.1046721563       -3.7018774747
guidesymcheck> mean and sd:         0.5088158026        0.3584752562 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6619185044        3.7665906607       -3.7018774747
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78705 E=    -120.440126413230     steps=   80 RMS= 0.61190E-02 Markov E=    -120.389651986365     t=     4654.4
guidesymopt> initial guidesym value for identity orientation=    -20.06129518    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06324157    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26865020     iterations=    15 aa    -0.365821        0.950290       -0.680508    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13934527     iterations=    12 aa     -1.73639        0.773259         1.53358    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.38499180     iterations=    22 aa     -2.01817        0.792056        0.395515    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86440744     iterations=    11 aa     0.282014         2.75356       -0.819474    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26508414     iterations=    12 aa     0.234417         1.06032         1.18232    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26508414     iterations=    11 aa      1.08171       -0.857905        -2.43066    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63288286     iterations=     8 aa      1.57163       -0.790401        -1.67773    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26865020     iterations=     7 aa      2.26177         1.23269         1.36106    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27626048     iterations=    10 aa     0.207956         1.24387        0.804838    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76473763     iterations=     7 aa     0.177282       -0.356036       -0.275293    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.45165892     iterations=    14 aa     -2.04271        0.627434        0.738000    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69358709     iterations=     8 aa     -1.43740       -0.218646        0.404893    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06324157     iterations=    17 aa      3.09092       -0.521570        0.120443E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26865020     iterations=     9 aa    -0.813188        0.587335        0.376578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26865020     iterations=    13 aa     0.144822         1.11371        -1.57632    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26508414     iterations=    12 aa     -2.21966       -0.118755       -0.747505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27626048     iterations=    13 aa      1.48778       -0.665756        -2.27883    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30183103     iterations=    10 aa    -0.764213       -0.371989       -0.402263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.75734835     iterations=     7 aa     0.992004       -0.509696       -0.887237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.81732741     iterations=     8 aa    -0.120409         1.93966       -0.300920    
guidesymopt> BEST orientation guidesym value     -20.45165892     for aa     -2.042706458        0.6274341599        0.7379995948     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4401264     RMS=    0.6119042943E-02
guidesymcheck> mean and sd:         0.4535104130        0.3300783698 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6751328024        1.6751328024       -3.4779803231
guidesymcheck> mean and sd:         0.4704723173        0.3790497985 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.7702039453        2.1670982899       -3.5400129965
      40        1.8939003512        2.7311385130       -3.4656448651
guidesymcheck> suggest replacing atom       40 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78706 E=     -119.6353876182 steps=   95 RMS= 0.64726E-02                               t=     4654.5
guidesymcheck> suggest replacing atom       55 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78707 E=     -118.9305564899 steps=   91 RMS= 0.58661E-02                               t=     4654.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78708 E=    -118.294115129324     steps=  100 RMS= 0.61902E-02 Markov E=    -120.440126413230     t=     4654.6
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78709 E=    -120.039650997403     steps=   68 RMS= 0.58807E-02 Markov E=    -120.440126413230     t=     4654.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78710 E=    -120.419557489484     steps=   69 RMS= 0.79795E-02 Markov E=    -120.440126413230     t=     4654.7
guidesymopt> initial guidesym value for identity orientation=    -20.05185172    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33959025    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37434163     iterations=    11 aa     0.659826       -0.751501       -0.281002    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79861325     iterations=     8 aa     -2.89617       -0.251017        0.469665    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33959025     iterations=    10 aa      1.79606        -1.15100        0.289519    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30703928     iterations=    20 aa     -2.15000        -1.57032         1.59273    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.66622602     iterations=     8 aa    -0.857888       -0.608558        -1.59386    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69369586     iterations=     9 aa     -1.25074        -1.22214        0.821170    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91230812     iterations=    20 aa     -1.01166        -1.40204       -0.555994    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30703928     iterations=    11 aa     0.926151         2.15225        -1.23401    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30703928     iterations=    13 aa     0.879192       -0.645755        0.483150    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33959025     iterations=    24 aa     -1.18584       -0.300583         1.90621    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13198422     iterations=    23 aa      2.00253        -2.20352       -0.136478    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33707079     iterations=    25 aa     0.602287E-01    -2.39735         1.04911    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33959025     iterations=     7 aa     0.370485         1.16646        -1.90841    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00895136     iterations=     7 aa     0.742877         1.54770       -0.841044    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08632643     iterations=     9 aa    -0.921531       -0.139949         1.80443    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33959025     iterations=    13 aa     0.244460        -2.20282       -0.747943    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33707079     iterations=    22 aa      1.30288        -2.35695         1.40904    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91230812     iterations=     9 aa    -0.482349        -1.62786       -0.550297E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.37434163     iterations=    10 aa     0.140256         2.34608        -1.02768    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.37434163     iterations=    12 aa     -2.28023       -0.208475        0.883021    
guidesymopt> BEST orientation guidesym value     -20.37434163     for aa     0.1402561648         2.346079889        -1.027676818     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4195575     RMS=    0.7979546046E-02
guidesymcheck> mean and sd:         0.4928982974        0.3625992074 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4866367612        0.3738811158 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      55        1.6309856780        2.3592974998       -3.4641298211
      62        1.7072103380        3.0306187231       -3.5399351995
guidesymcheck> suggest replacing atom       62 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78711 E=     -119.7638520576 steps=   61 RMS= 0.66465E-02                               t=     4654.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78712 E=     -119.9037727276 steps=  118 RMS= 0.75913E-02                               t=     4654.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78713 E=    -120.607753340861     steps=  174 RMS= 0.47635E-02 Markov E=    -120.419557489484     t=     4654.9
guidesymopt> initial guidesym value for identity orientation=    -19.93968030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25405913    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94697271     iterations=    13 aa     0.620835         1.99160         1.21003    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94539874     iterations=    10 aa    -0.201990         2.27869         1.95043    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.25405913     iterations=     7 aa     -2.36758       -0.177237       -0.516808    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.96694746     iterations=    11 aa     -1.27720        0.918152        -1.53077    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.27721215     iterations=    10 aa      1.29056       -0.748546E-01     1.35848    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.49368582     iterations=    11 aa     0.234895       -0.983613        -1.04512    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14009143     iterations=     8 aa     -1.69480       -0.890396        -1.27027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87207930     iterations=    12 aa     0.888133        -1.13497        0.750826    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77579704     iterations=    15 aa     -1.44208         1.75716         1.31651    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90164347     iterations=    12 aa     -2.50333        0.841300        0.754240E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69277988     iterations=     7 aa     0.471931        0.944524         2.08500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08558631     iterations=     8 aa    -0.317618         2.22941         1.09688    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.90164347     iterations=    17 aa     -2.56420       -0.987840        0.507908    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87207930     iterations=     8 aa      1.17667       -0.929310         1.13714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14505548     iterations=     8 aa     0.771833E-01    0.195895        -3.02957    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77579704     iterations=    19 aa    -0.892839         1.95270         1.03538    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.49368582     iterations=     8 aa     -2.22948        -1.30683         1.29716    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87207930     iterations=    20 aa      1.38231       -0.730474         1.42543    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14505548     iterations=     8 aa     -2.13102         2.47503        0.949340E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14505548     iterations=     8 aa      2.54297        -1.59938       -0.277757E-01
guidesymopt> BEST orientation guidesym value     -20.49368582     for aa     -2.229479701        -1.306833591         1.297159175     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6077533     RMS=    0.4763464738E-02
guidesymcheck> mean and sd:         0.4849793736        0.3675028332 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9144050876        1.9144050876       -3.6851428133
guidesymcheck> mean and sd:         0.4560858791        0.3178368002 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.7074265374        2.1197568656       -3.1484355939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78714 E=    -120.605510023090     steps=   59 RMS= 0.79469E-02 Markov E=    -120.607753340861     t=     4655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78715 E=    -119.723882241295     steps=  102 RMS= 0.60727E-02 Markov E=    -120.605510023090     t=     4655.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78716 E=    -120.309965986497     steps=   84 RMS= 0.72087E-02 Markov E=    -120.605510023090     t=     4655.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78717 E=    -119.339775140363     steps=   83 RMS= 0.68389E-02 Markov E=    -120.605510023090     t=     4655.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78718 E=    -120.041266000420     steps=  106 RMS= 0.68703E-02 Markov E=    -120.605510023090     t=     4655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78719 E=    -120.605194728400     steps=   83 RMS= 0.61125E-02 Markov E=    -120.605510023090     t=     4655.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78720 E=    -119.072092686576     steps=   81 RMS= 0.78173E-02 Markov E=    -120.605194728400     t=     4655.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78721 E=    -119.916704242682     steps=  131 RMS= 0.67534E-02 Markov E=    -120.605194728400     t=     4655.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78722 E=    -119.826486223563     steps=   85 RMS= 0.72295E-02 Markov E=    -120.605194728400     t=     4655.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78723 E=    -120.356457079831     steps=   74 RMS= 0.44172E-02 Markov E=    -120.605194728400     t=     4655.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78724 E=    -120.585976292947     steps=   53 RMS= 0.65064E-02 Markov E=    -120.605194728400     t=     4655.5
guidesymopt> initial guidesym value for identity orientation=    -20.05899524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41998041    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85106440     iterations=    17 aa    -0.884189        -1.14650         1.00327    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.03221514     iterations=     9 aa     -1.47460        0.934175         1.93609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87563831     iterations=     9 aa     -1.52473        0.198110       -0.262445E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.67437591     iterations=    19 aa     -1.68053         1.47474        -1.99373    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.41998041     iterations=    10 aa     0.893255       -0.391903        -1.76991    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98311762     iterations=    16 aa      1.03369        0.353988E-01    0.450677    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87563831     iterations=     7 aa    -0.540147         1.77940        -1.76521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18491618     iterations=    12 aa    -0.798854        0.708485        0.332844E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16753043     iterations=    16 aa    -0.685197       -0.979287         2.98313    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85180194     iterations=    15 aa     0.839862        -1.06885        -1.99094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86591384     iterations=     9 aa     -1.12288        -1.74501       -0.717163    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48743077     iterations=    13 aa     0.637420       -0.676691       -0.667193E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35463416     iterations=    10 aa     -1.86559        -1.13422       -0.170013    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04195429     iterations=    10 aa      2.51430        0.446915E-01    -1.06165    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04195429     iterations=    10 aa      1.39998         1.76922       -0.208656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04909022     iterations=    14 aa    -0.431207       -0.283195E-01     1.22378    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.48743077     iterations=    26 aa     0.722966       -0.586330        0.181422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98311762     iterations=    11 aa     -2.05550        0.507605       -0.342702E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.90407968     iterations=     8 aa     -1.28598       -0.798963        -2.28502    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.48743077     iterations=    15 aa    -0.942069        -1.01387        -2.75928    
guidesymopt> BEST orientation guidesym value     -20.48743077     for aa     0.6374198008       -0.6766912604       -0.6671930326E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5859763     RMS=    0.6506389505E-02
guidesymcheck> mean and sd:         0.5068697739        0.4203333492 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      59        1.7913776210        1.7913776210       -3.1663198082
       8        1.8368264208        1.8368264208       -3.8337577412
      12        2.1886344552        2.1886344552       -2.9061593390
guidesymcheck> suggest replacing atom       12 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78725 E=     -119.4451159406 steps=   76 RMS= 0.50545E-02                               t=     4655.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78726 E=     -119.7089439379 steps=   61 RMS= 0.71075E-02                               t=     4655.6
guidesymcheck> mean and sd:         0.5070463706        0.4229566602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.4082947101        2.4601741620       -3.3136564850
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78727 E=    -118.544215560246     steps=  109 RMS= 0.66607E-02 Markov E=    -120.585976292947     t=     4655.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78728 E=    -119.225711671181     steps=   87 RMS= 0.72712E-02 Markov E=    -120.585976292947     t=     4655.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78729 E=    -119.495949740236     steps=  148 RMS= 0.78011E-02 Markov E=    -120.585976292947     t=     4655.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78730 E=    -120.606056681919     steps=   67 RMS= 0.78890E-02 Markov E=    -120.585976292947     t=     4655.8
guidesymopt> initial guidesym value for identity orientation=    -19.96929886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27127980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00781306     iterations=    17 aa     -1.58056        -2.09252        -1.46628    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88539329     iterations=    12 aa     -1.17234         1.95058        -1.68423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07333016     iterations=    18 aa      2.16435        0.130215       -0.865683    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00781306     iterations=    14 aa     0.401748         1.18545        -1.98635    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07333016     iterations=     7 aa     -1.10837         2.17999         1.42023    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.27127980     iterations=    22 aa     0.865956       -0.283223E-01    -1.11182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07333016     iterations=    10 aa     0.176812        -1.24189         1.66013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07333016     iterations=    22 aa     0.808322         1.92119        0.490930    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.56743165     iterations=     9 aa     -2.25966        -1.30850         1.26045    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11772125     iterations=    10 aa     -2.25464         2.36534        0.590597E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99374814     iterations=    14 aa     -2.92141        -1.68010        -1.07495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69241872     iterations=    11 aa    -0.134123        -1.97931       -0.389301E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89903638     iterations=    12 aa      1.47233        -1.44069        -1.47150    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89680950     iterations=    10 aa      1.05954       -0.733962         2.66860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89903638     iterations=    10 aa     0.407177         2.01783         1.46846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07333016     iterations=     9 aa     0.758798         1.94675        0.523150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25949267     iterations=    12 aa     -1.79024        -1.24763       -0.114502    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.95940728     iterations=    10 aa     0.145008       -0.538837        -1.77121    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89903638     iterations=    17 aa     0.351633        -2.58954        -2.09428    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.72830864     iterations=    13 aa    -0.766746         1.60243        -1.43946    
guidesymopt> BEST orientation guidesym value     -20.56743165     for aa     -2.259662257        -1.308501582         1.260450758     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6060567     RMS=    0.7889022786E-02
guidesymcheck> mean and sd:         0.4829495315        0.3721588608 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      27        1.6105818904        1.6105818904       -3.6821439225
       3        1.6241898085        1.6241898085       -3.6332957166
guidesymcheck> suggest replacing atom        3 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78731 E=     -119.9120300570 steps=   58 RMS= 0.75509E-02                               t=     4655.9
guidesymcheck> suggest replacing atom       27 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78732 E=     -119.7424573078 steps=   53 RMS= 0.77537E-02                               t=     4655.9
guidesymcheck> mean and sd:         0.4663662828        0.3450644509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8589291459        2.5280785378       -2.9704972125
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78733 E=    -119.734441293326     steps=  107 RMS= 0.62922E-02 Markov E=    -120.606056681919     t=     4656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78734 E=    -120.605292996518     steps=   72 RMS= 0.63358E-02 Markov E=    -120.606056681919     t=     4656.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78735 E=    -119.812481042690     steps=   82 RMS= 0.79131E-02 Markov E=    -120.605292996518     t=     4656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78736 E=    -119.498973488419     steps=   77 RMS= 0.75446E-02 Markov E=    -120.605292996518     t=     4656.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78737 E=    -120.121315758656     steps=   72 RMS= 0.57281E-02 Markov E=    -120.605292996518     t=     4656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78738 E=    -120.305931747653     steps=   82 RMS= 0.75581E-02 Markov E=    -120.605292996518     t=     4656.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78739 E=    -119.414928093890     steps=   96 RMS= 0.59570E-02 Markov E=    -120.605292996518     t=     4656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78740 E=    -119.901206582205     steps=  125 RMS= 0.58130E-02 Markov E=    -120.605292996518     t=     4656.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78741 E=    -120.604963154147     steps=   79 RMS= 0.78331E-02 Markov E=    -120.605292996518     t=     4656.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78742 E=    -119.509676499617     steps=   96 RMS= 0.76344E-02 Markov E=    -120.604963154147     t=     4656.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78743 E=    -119.697666955386     steps=   79 RMS= 0.75163E-02 Markov E=    -120.604963154147     t=     4656.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78744 E=    -120.293596651200     steps=   69 RMS= 0.77410E-02 Markov E=    -120.604963154147     t=     4656.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78745 E=    -120.606023547977     steps=   56 RMS= 0.60597E-02 Markov E=    -120.604963154147     t=     4656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78746 E=    -120.606157027656     steps=   96 RMS= 0.55648E-02 Markov E=    -120.606023547977     t=     4656.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78747 E=    -119.400998440776     steps=  110 RMS= 0.79590E-02 Markov E=    -120.606157027656     t=     4656.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78748 E=    -120.083416982982     steps=   88 RMS= 0.69375E-02 Markov E=    -120.606157027656     t=     4656.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78749 E=    -120.431419946127     steps=  107 RMS= 0.63541E-02 Markov E=    -120.606157027656     t=     4656.8
guidesymopt> initial guidesym value for identity orientation=    -19.84072374    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32352502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94822307     iterations=    18 aa      1.83463        -2.11421       -0.715512E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.87901766     iterations=    11 aa    -0.519072        -2.02563         1.37221    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.69692201     iterations=    13 aa      1.75158       -0.210238       -0.636402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29812405     iterations=    12 aa     -2.20080        0.603541        0.582126    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29812405     iterations=     9 aa     -2.39862       -0.328226        0.975035    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.32352502     iterations=    15 aa     -1.77895        -1.22250       -0.173837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.69692201     iterations=     6 aa      1.71265        0.234808       -0.262225    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07509569     iterations=     9 aa     0.845973         2.16917        0.513160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92418345     iterations=    10 aa    -0.908071       -0.195306        -1.49036    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29812405     iterations=    15 aa     -2.36627       -0.932366         1.17209    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87901766     iterations=    12 aa      1.11468        0.712683        0.470172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96946614     iterations=    15 aa     0.247303        0.792933       -0.118772    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.32352502     iterations=    12 aa     -1.35161        -1.68225        0.164270    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.32352502     iterations=    28 aa      2.87913        -1.27512         1.56112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.61821607     iterations=    15 aa     0.290977       -0.522382        0.363833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.77538088     iterations=    14 aa     -2.51154        0.823814         1.56278    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77538088     iterations=    11 aa      2.53982       -0.126849        -1.47790    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65268780     iterations=     7 aa     0.225395       -0.379595         1.15966    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07509569     iterations=     9 aa    -0.962848        0.130758        -1.55922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77716780     iterations=     9 aa     0.423233        -1.10899        -1.73906    
guidesymopt> BEST orientation guidesym value     -20.32352502     for aa      2.879126434        -1.275123044         1.561115738     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4314199     RMS=    0.6354097123E-02
guidesymcheck> mean and sd:         0.5113602321        0.3480696701 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4999730733        0.3370980405 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78750 E=    -120.032196347422     steps=   64 RMS= 0.67994E-02 Markov E=    -120.431419946127     t=     4656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78751 E=    -119.567962973186     steps=   60 RMS= 0.68476E-02 Markov E=    -120.431419946127     t=     4656.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78752 E=    -119.281707692057     steps=  156 RMS= 0.67870E-02 Markov E=    -120.431419946127     t=     4657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78753 E=    -120.051897750942     steps=   68 RMS= 0.56162E-02 Markov E=    -120.431419946127     t=     4657.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78754 E=    -120.248560447113     steps=  106 RMS= 0.47716E-02 Markov E=    -120.431419946127     t=     4657.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78755 E=    -120.407991516525     steps=  104 RMS= 0.73577E-02 Markov E=    -120.431419946127     t=     4657.1
guidesymopt> initial guidesym value for identity orientation=    -19.97574377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11490394    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.42130836     iterations=    11 aa     0.539432         1.13451        -2.13540    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77864136     iterations=    14 aa    -0.367288       -0.302590        0.998242    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03429427     iterations=    18 aa     -1.60612         2.40397         1.40568    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28355160     iterations=    11 aa      1.79549        0.825737        -1.79066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03429427     iterations=     9 aa      2.22685        0.379779       -0.364009    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28355160     iterations=    11 aa    -0.561809         1.52380        0.414202    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.93540219     iterations=     9 aa      1.00537        0.319201        0.878899    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28355160     iterations=    13 aa     0.321504         1.59394       -0.439184    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.42130836     iterations=    24 aa    -0.883389        0.499584        0.566277    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.42130836     iterations=    30 aa     -1.13466       -0.886012         2.62650    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92973755     iterations=     7 aa    -0.511185       -0.134340         2.73735    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.54645098     iterations=    13 aa     0.926938       -0.286129        0.981772    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11769797     iterations=    13 aa    -0.139634        0.148946        -1.15899    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.54645098     iterations=    14 aa    -0.749831         2.12119       -0.439029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40261770     iterations=    25 aa     -1.91803        -1.73670        -1.83709    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40261770     iterations=    11 aa     0.802482        -1.75784       -0.451164    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14941463     iterations=    11 aa     0.858754       -0.423514E-01   -0.918321    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98266481     iterations=    11 aa     -1.15682        -1.29537         1.51287    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04171997     iterations=     8 aa    -0.486984        -1.98186         1.01449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11341825     iterations=    14 aa    -0.267945       -0.108848         1.54949    
guidesymopt> BEST orientation guidesym value     -20.54645098     for aa    -0.7498312047         2.121188484       -0.4390293466     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4079915     RMS=    0.7357720062E-02
guidesymcheck> mean and sd:         0.4777871108        0.3345309838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5158174082        0.4332123310 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.3816870612        3.2360481950       -3.3408750260
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78756 E=    -120.494729351365     steps=   79 RMS= 0.78990E-02 Markov E=    -120.407991516525     t=     4657.2
guidesymopt> initial guidesym value for identity orientation=    -19.97763417    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30051416    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25875741     iterations=    10 aa     0.487290         1.30178       -0.267638    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.47984675     iterations=    21 aa      2.30814         1.78967        -1.40995    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.59335196     iterations=    11 aa     -2.43406         1.63358         1.66243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.65980023     iterations=     6 aa     -1.61560       -0.775773E-01    -2.37430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23558612     iterations=     9 aa      1.46560        0.890337         1.10679    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49414621     iterations=    13 aa     0.868121       -0.805764        -2.44448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47984675     iterations=     7 aa    -0.637177        -1.03126        -2.42181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27174999     iterations=    15 aa    -0.135337E-02     1.11813        -1.12665    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47984675     iterations=    10 aa      1.04710        0.274084         1.93261    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40497228     iterations=    10 aa     0.815129        -2.11381       -0.458099    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06946941     iterations=     8 aa     0.269661        0.388007        -2.94826    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25875741     iterations=    26 aa    -0.908821         1.23335         1.36656    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49414621     iterations=    25 aa    -0.660021         1.11865         2.75263    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25875741     iterations=    16 aa    -0.561499         1.34472        0.982358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30051416     iterations=    10 aa     0.139610E-01   -0.157495         1.35866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49414621     iterations=    16 aa     0.871008       -0.796681        -2.43183    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47984675     iterations=    18 aa    -0.470498        -1.04421        -2.19570    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25875741     iterations=     8 aa     0.575703        -1.72526        0.749383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47984675     iterations=    25 aa     -1.34183       -0.831002        -3.16798    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49414621     iterations=     9 aa     -1.15116        -2.00067        0.484273    
guidesymopt> BEST orientation guidesym value     -20.59335196     for aa     -2.434062423         1.633583408         1.662425844     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4947294     RMS=    0.7899044553E-02
guidesymcheck> mean and sd:         0.4169549639        0.2949649876 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4252992041        0.3305678789 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.5340510319        2.1440031625       -3.2805484756
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78757 E=    -118.546674058436     steps=   87 RMS= 0.64443E-02 Markov E=    -120.494729351365     t=     4657.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78758 E=    -119.409850026127     steps=   69 RMS= 0.79719E-02 Markov E=    -120.494729351365     t=     4657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78759 E=    -119.031357261131     steps=  130 RMS= 0.71698E-02 Markov E=    -120.494729351365     t=     4657.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78760 E=    -120.534540489689     steps=   72 RMS= 0.78870E-02 Markov E=    -120.494729351365     t=     4657.5
guidesymopt> initial guidesym value for identity orientation=    -20.08425771    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52709761    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48586515     iterations=    12 aa    -0.188674        0.956334        -1.06469    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48586515     iterations=    15 aa    -0.399827        -2.38551       -0.971389    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11067596     iterations=     6 aa     -1.85131        -2.45661       -0.494792    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48586515     iterations=    12 aa    -0.284932        0.914145       -0.867201    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62823873     iterations=    10 aa     0.933289        -1.20794         2.55668    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.68061008     iterations=     6 aa    -0.957055        -1.30136        0.168765    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90595602     iterations=     6 aa     -2.58717        0.944975        0.696511    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96347854     iterations=     7 aa     0.220046         1.61608         2.33517    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18515074     iterations=     8 aa     0.490428        -1.34937         2.67063    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80603193     iterations=    13 aa     -2.79772        0.633141       -0.512236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05539953     iterations=     9 aa    -0.145349        -1.45757        -1.73643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52709761     iterations=     9 aa     0.856543        0.284837       -0.525586    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52709761     iterations=    11 aa     -1.86997         1.97610        -1.28426    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48586515     iterations=    10 aa      2.22986       -0.521876        0.616377    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24144014     iterations=    13 aa     -1.03895         2.56549        0.884823    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24144014     iterations=     9 aa     0.270099       -0.780044         2.19522    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32955973     iterations=    13 aa    -0.407378E-01     1.38795        0.364875    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.62823873     iterations=     9 aa      2.22076       -0.127114       -0.957878    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.62823873     iterations=     8 aa    -0.698649       -0.816336        0.197996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52709761     iterations=    13 aa     0.885815        0.211644       -0.686514    
guidesymopt> BEST orientation guidesym value     -20.62823873     for aa     0.9332894464        -1.207941670         2.556681414     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5345405     RMS=    0.7887035990E-02
guidesymcheck> mean and sd:         0.4284620289        0.3383617528 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.5056790022        1.5056790022       -2.9021865576
       8        1.6677214032        1.6677214032       -3.4215798959
guidesymcheck> suggest replacing atom        8 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78761 E=     -120.2566824660 steps=  112 RMS= 0.73430E-02                               t=     4657.6
guidesymcheck> suggest replacing atom       34 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78762 E=     -119.7140275262 steps=   79 RMS= 0.74759E-02                               t=     4657.6
guidesymcheck> mean and sd:         0.4051811456        0.2902457808 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.3073429797        1.4738414280       -3.2153437340
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78763 E=    -119.469197587963     steps=  162 RMS= 0.57246E-02 Markov E=    -120.534540489689     t=     4657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78764 E=    -119.435042792913     steps=   70 RMS= 0.72868E-02 Markov E=    -120.534540489689     t=     4657.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78765 E=    -119.615879259058     steps=   93 RMS= 0.75329E-02 Markov E=    -120.534540489689     t=     4657.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78766 E=    -120.170510827207     steps=   81 RMS= 0.69228E-02 Markov E=    -120.534540489689     t=     4657.8
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78767 E=    -119.740179166271     steps=  116 RMS= 0.77594E-02 Markov E=    -120.534540489689     t=     4657.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78768 E=    -119.317742911640     steps=  110 RMS= 0.53599E-02 Markov E=    -120.534540489689     t=     4658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78769 E=    -120.285491729179     steps=   48 RMS= 0.71049E-02 Markov E=    -120.534540489689     t=     4658.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78770 E=    -119.745674462659     steps=   75 RMS= 0.76951E-02 Markov E=    -120.534540489689     t=     4658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78771 E=    -119.409162173232     steps=  127 RMS= 0.67783E-02 Markov E=    -120.534540489689     t=     4658.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78772 E=    -119.771256986031     steps=   97 RMS= 0.55320E-02 Markov E=    -120.534540489689     t=     4658.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78773 E=    -120.060076308867     steps=  115 RMS= 0.75324E-02 Markov E=    -120.534540489689     t=     4658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78774 E=    -118.985293055338     steps=   83 RMS= 0.61793E-02 Markov E=    -120.534540489689     t=     4658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78775 E=    -119.929502609437     steps=   70 RMS= 0.47587E-02 Markov E=    -120.534540489689     t=     4658.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78776 E=    -119.931973354922     steps=  152 RMS= 0.63482E-02 Markov E=    -120.534540489689     t=     4658.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78777 E=    -120.212870054028     steps=  112 RMS= 0.72263E-02 Markov E=    -120.534540489689     t=     4658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78778 E=    -120.154848959051     steps=   69 RMS= 0.49735E-02 Markov E=    -120.534540489689     t=     4658.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78779 E=    -120.534800980617     steps=   59 RMS= 0.62690E-02 Markov E=    -120.534540489689     t=     4658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78780 E=    -120.534592514583     steps=   60 RMS= 0.73668E-02 Markov E=    -120.534800980617     t=     4658.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78781 E=    -120.438221404699     steps=   90 RMS= 0.76884E-02 Markov E=    -120.534592514583     t=     4658.7
guidesymopt> initial guidesym value for identity orientation=    -20.03912500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52417440    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.77537065     iterations=    10 aa     -1.70736        0.341700       -0.888719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10695990     iterations=    10 aa     -1.42075         2.03195         1.05410    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36166056     iterations=    13 aa      1.40089         1.01377        -2.85644    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79285931     iterations=    11 aa    -0.623488       -0.464132        -1.85851    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52417440     iterations=    10 aa     -2.33537        0.173007       -0.713261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35473209     iterations=     8 aa      1.65756         2.52622       -0.397887E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52417440     iterations=    28 aa    -0.134626         1.08775         2.00183    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.59385315     iterations=    14 aa     -1.16051        0.773038        -2.30668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51312089     iterations=    14 aa     -2.47492       -0.731740         1.18605    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35473209     iterations=     9 aa      3.07396       -0.473442       -0.186799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23036304     iterations=    14 aa      1.38947        0.987868         1.18168    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35473209     iterations=    11 aa      1.33962         2.70594       -0.176035E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51312089     iterations=    10 aa    -0.100857       -0.987028        -1.36510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89095497     iterations=    20 aa    -0.196435       -0.353324        0.415608    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52417440     iterations=    13 aa     0.496245        -2.50248         1.13606    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36166056     iterations=     7 aa     0.725957         1.20672        -2.24568    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52417440     iterations=    10 aa    -0.657941         1.13572         2.69609    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80411136     iterations=     7 aa      1.47485        -1.04353        -1.32909    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52417440     iterations=    26 aa    -0.513869         1.13596         2.52776    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23036304     iterations=     7 aa      1.49718        0.683367        0.896968    
guidesymopt> BEST orientation guidesym value     -20.59385315     for aa     -1.160506300        0.7730378378        -2.306681367     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4382214     RMS=    0.7688362989E-02
guidesymcheck> mean and sd:         0.4606218121        0.3776353819 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7075751759        1.7075751759       -2.9930635897
guidesymcheck> mean and sd:         0.4412536528        0.3486984031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.9396518985        2.8172094414       -3.9798269998
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78782 E=    -120.173752081141     steps=   92 RMS= 0.64757E-02 Markov E=    -120.438221404699     t=     4658.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78783 E=    -120.440482070659     steps=   96 RMS= 0.64336E-02 Markov E=    -120.438221404699     t=     4658.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78784 E=    -119.508138921895     steps=  105 RMS= 0.76814E-02 Markov E=    -120.440482070659     t=     4658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78785 E=    -119.901453627191     steps=  133 RMS= 0.62406E-02 Markov E=    -120.440482070659     t=     4658.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78786 E=    -120.630200420565     steps=   90 RMS= 0.66365E-02 Markov E=    -120.440482070659     t=     4659.0
guidesymopt> initial guidesym value for identity orientation=    -20.10486983    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63918894    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63918894     iterations=    10 aa     0.955437       -0.658685E-01   -0.951517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.74667070     iterations=    10 aa     0.912541        -1.68037         1.73751    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.04516102     iterations=     8 aa     -1.89689        -1.25230        -1.81232    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54385199     iterations=    15 aa      1.11911        -1.82411       -0.129736    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40903342     iterations=    14 aa      2.34977        0.650536E-01    -2.10073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15473231     iterations=     8 aa    -0.160695        -2.67856       -0.309147    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44263210     iterations=    14 aa     0.182392       -0.182909         1.81590    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90055488     iterations=     9 aa     0.316857E-01     2.34929       -0.705079    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90055488     iterations=     9 aa     -1.80046        -2.49016         1.41590    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44263210     iterations=    11 aa     0.268512       -0.125555         2.50990    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54171644     iterations=    28 aa     -1.57193        -1.84490        0.677934E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37891229     iterations=     8 aa     -1.63297       -0.663969        -2.67133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99128325     iterations=     6 aa    -0.568313       -0.423669        -1.70175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.40903342     iterations=    18 aa    -0.708168         1.56406        0.582292    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44263210     iterations=    17 aa      2.78605         1.15477       -0.294241    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63918894     iterations=    11 aa     0.565564        0.768703        0.910988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54171644     iterations=     8 aa      2.05940        -2.08811         1.10211    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63918894     iterations=    13 aa     -1.71850         1.98032        -1.24979    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81703841     iterations=    14 aa      1.81463        -2.05384        -1.53865    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27533295     iterations=    10 aa      1.35069         1.09544         1.18706    
guidesymopt> BEST orientation guidesym value     -20.90055488     for aa     0.3168570972E-01     2.349293432       -0.7050789418     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6302004     RMS=    0.6636537132E-02
guidesymcheck> mean and sd:         0.4152218941        0.2953116367 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.5285815130        1.5285815130       -3.5751978816
guidesymcheck> mean and sd:         0.4595311435        0.3914486234 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9792050136        2.7251431758       -3.5231503088
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78787 E=    -120.579880502945     steps=  210 RMS= 0.59101E-02 Markov E=    -120.630200420565     t=     4659.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78788 E=    -120.486149726960     steps=   75 RMS= 0.66001E-02 Markov E=    -120.630200420565     t=     4659.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78789 E=    -119.254862946362     steps=  129 RMS= 0.60976E-02 Markov E=    -120.630200420565     t=     4659.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78790 E=    -119.240805634168     steps=   84 RMS= 0.58733E-02 Markov E=    -120.630200420565     t=     4659.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78791 E=    -118.869686866173     steps=   83 RMS= 0.76366E-02 Markov E=    -120.630200420565     t=     4659.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78792 E=    -119.145716287002     steps=  118 RMS= 0.76945E-02 Markov E=    -120.630200420565     t=     4659.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78793 E=    -119.634592661584     steps=  139 RMS= 0.79281E-02 Markov E=    -120.630200420565     t=     4659.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78794 E=    -120.637519416221     steps=   71 RMS= 0.67091E-02 Markov E=    -120.630200420565     t=     4659.5
guidesymopt> initial guidesym value for identity orientation=    -20.12347317    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62698698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.35087509     iterations=     7 aa    -0.765250        -1.06473        0.727643    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62698698     iterations=    11 aa     0.829225        0.426854        0.945298E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43348319     iterations=    14 aa     0.519477        -1.37367        0.535237    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62698698     iterations=    15 aa     -2.21207       -0.277771       -0.330887    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39191787     iterations=     7 aa     0.374199        -1.10175       -0.182139    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90299930     iterations=    13 aa    -0.715695       -0.965469        -2.37663    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90299930     iterations=    13 aa    -0.634547       -0.981262        -2.26585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97900265     iterations=     8 aa     0.713281       -0.938913        -1.33498    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90299930     iterations=    20 aa      1.43222         2.16888        -1.20305    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53212135     iterations=    16 aa     0.226686         1.03253        -1.86047    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43348319     iterations=     9 aa    -0.776706        -1.30124       -0.929423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45506759     iterations=    11 aa     0.345238E-01   -0.215986        0.581514    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02021526     iterations=     9 aa      2.92347        0.229292       -0.919448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55985983     iterations=    13 aa      1.12162        0.970341        -2.69721    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02021526     iterations=     9 aa      1.50844         2.11176       -0.452045    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62698698     iterations=    13 aa     0.801994        0.479026        0.211317    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43348319     iterations=    12 aa     -1.78433       -0.529523        -2.04048    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62698698     iterations=    11 aa    -0.889929        -2.16416        0.807872    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17588589     iterations=    11 aa    -0.470464        0.254025         1.30420    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02021526     iterations=    14 aa     0.780075       -0.245532         2.49793    
guidesymopt> BEST orientation guidesym value     -20.90299930     for aa    -0.7156947062       -0.9654689279        -2.376634842     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6375194     RMS=    0.6709115894E-02
guidesymcheck> mean and sd:         0.4608708875        0.4003853022 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.7694309545        1.7694309545       -3.2682777717
      59        2.0448714200        2.0448714200       -3.5455850174
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78795 E=     -119.2708170384 steps=   81 RMS= 0.59662E-02                               t=     4659.6
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78796 E=     -120.0177881808 steps=   78 RMS= 0.76624E-02                               t=     4659.7
guidesymcheck> mean and sd:         0.4039646749        0.2790159275 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4933072379        2.4542403918       -3.7055305787
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78797 E=    -119.730608869808     steps=  141 RMS= 0.62806E-02 Markov E=    -120.637519416221     t=     4659.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78798 E=    -119.965378586908     steps=   97 RMS= 0.77005E-02 Markov E=    -120.637519416221     t=     4659.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78799 E=    -119.220939185223     steps=  106 RMS= 0.78323E-02 Markov E=    -120.637519416221     t=     4659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78800 E=    -120.117299544863     steps=  147 RMS= 0.75876E-02 Markov E=    -120.637519416221     t=     4659.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78801 E=    -120.626214449369     steps=   77 RMS= 0.62607E-02 Markov E=    -120.637519416221     t=     4660.0
guidesymopt> initial guidesym value for identity orientation=    -20.10233189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69068055    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83498984     iterations=    17 aa    -0.616094         2.33076         1.19753    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17680309     iterations=    13 aa    -0.711639        0.402728       -0.220122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58128476     iterations=    16 aa      2.27440         1.33307         1.43630    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.65749894     iterations=     8 aa     0.904227       -0.396205E-01   -0.932922    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30035052     iterations=    15 aa    -0.346750E-01   -0.412987        -1.53379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69068055     iterations=     9 aa      1.05364       -0.373583E-01    -1.36938    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65749894     iterations=    17 aa     -2.30367       -0.126536       -0.418155    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42254276     iterations=    14 aa    -0.122378       -0.146857       -0.988520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55269166     iterations=    19 aa      1.91761         2.15015         1.35159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28876971     iterations=     8 aa      1.36063         1.05912         1.15737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03286420     iterations=    10 aa     0.337697        0.126355E-01    -1.36117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35726733     iterations=    15 aa     -2.41695       -0.600854         1.60511    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.83498984     iterations=    15 aa     0.689611         2.07246        0.602190    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65749894     iterations=    11 aa     -2.32542        0.384548       -0.635835    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58128476     iterations=    10 aa     0.989783         1.01685        -2.55754    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17680309     iterations=     9 aa     0.207148         1.09409        -2.51909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43271131     iterations=    17 aa     0.975761         1.50090       -0.896294    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83498984     iterations=    12 aa     0.425362         2.17799        0.744774    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.83498984     iterations=    16 aa    -0.832859       -0.590428       -0.212729    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65749894     iterations=    20 aa     0.598200        0.658729        0.706654    
guidesymopt> BEST orientation guidesym value     -20.83498984     for aa     0.6896112402         2.072462683        0.6021897644     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6262144     RMS=    0.6260652003E-02
guidesymcheck> mean and sd:         0.4182829216        0.2962011075 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4291231776        0.3159775864 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78802 E=    -120.407445738841     steps=  119 RMS= 0.67070E-02 Markov E=    -120.626214449369     t=     4660.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78803 E=    -119.823074074595     steps=   64 RMS= 0.74353E-02 Markov E=    -120.626214449369     t=     4660.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78804 E=    -119.522496191425     steps=  112 RMS= 0.68349E-02 Markov E=    -120.626214449369     t=     4660.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78805 E=    -119.770245300332     steps=  166 RMS= 0.66235E-02 Markov E=    -120.626214449369     t=     4660.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78806 E=    -119.860353955205     steps=  104 RMS= 0.71127E-02 Markov E=    -120.626214449369     t=     4660.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78807 E=    -120.470358431505     steps=  139 RMS= 0.66946E-02 Markov E=    -120.626214449369     t=     4660.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78808 E=    -119.527098044755     steps=  104 RMS= 0.68460E-02 Markov E=    -120.626214449369     t=     4660.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78809 E=    -120.264826395166     steps=  117 RMS= 0.63841E-02 Markov E=    -120.626214449369     t=     4660.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78810 E=    -120.636666493834     steps=  135 RMS= 0.73541E-02 Markov E=    -120.626214449369     t=     4660.6
guidesymopt> initial guidesym value for identity orientation=    -20.11350656    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69328194    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89626527     iterations=    16 aa      1.01109         1.89936        0.414399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45591773     iterations=    19 aa    -0.102708       -0.186994       -0.694968    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30516126     iterations=     9 aa     0.256509       -0.917734         1.60818    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45398746     iterations=    13 aa      1.57863       -0.721601         1.73934    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07924869     iterations=     9 aa      1.29675         1.58560       -0.774393    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37685860     iterations=     8 aa    -0.784874E-01    -1.20283       -0.852808    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37685860     iterations=    15 aa     -1.28817         1.52558        0.365998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55564060     iterations=    10 aa     -1.01966       -0.283833         1.97684    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.89626527     iterations=    17 aa     0.256187        -1.18796         1.89256    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89626527     iterations=    12 aa     -1.99755         1.96191         1.55963    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91331574     iterations=     8 aa     0.356392E-01   -0.949872        -1.15396    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.83580610     iterations=     6 aa    -0.226115         1.70553         1.21320    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69328194     iterations=     9 aa     0.546146        0.812871        0.471580    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91331574     iterations=    14 aa     0.282820       -0.865648       -0.638566    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45398746     iterations=     9 aa     -1.12380        -1.14043        -1.30769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45591773     iterations=    16 aa     0.964515E-01   -0.200197         1.20032    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55564060     iterations=     7 aa    -0.833629        0.343443        0.761107    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89626527     iterations=    18 aa      1.77833         1.16928       -0.174871    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89626527     iterations=     9 aa    -0.897079         2.31116         1.29562    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45591773     iterations=    15 aa     0.291193       -0.848886E-01     2.86669    
guidesymopt> BEST orientation guidesym value     -20.91331574     for aa     0.3563915706E-01   -0.9498724614        -1.153955965     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6366665     RMS=    0.7354053645E-02
guidesymcheck> mean and sd:         0.4595711853        0.3972099786 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0063591080        2.0063591080       -3.5530054737
guidesymcheck> mean and sd:         0.4109065667        0.2945964515 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.4897843510        2.3870643398       -3.5742245443
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78811 E=    -120.069086124021     steps=   72 RMS= 0.67701E-02 Markov E=    -120.636666493834     t=     4660.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78812 E=    -119.123522796770     steps=   96 RMS= 0.51957E-02 Markov E=    -120.636666493834     t=     4660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78813 E=    -119.566302051075     steps=  101 RMS= 0.75407E-02 Markov E=    -120.636666493834     t=     4660.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78814 E=    -120.272694700112     steps=  148 RMS= 0.78245E-02 Markov E=    -120.636666493834     t=     4660.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78815 E=    -119.576128745128     steps=  125 RMS= 0.66948E-02 Markov E=    -120.636666493834     t=     4661.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78816 E=    -120.636802223124     steps=  139 RMS= 0.76504E-02 Markov E=    -120.636666493834     t=     4661.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78817 E=    -120.480073717123     steps=  107 RMS= 0.64985E-02 Markov E=    -120.636802223124     t=     4661.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78818 E=    -119.047888338669     steps=  102 RMS= 0.79829E-02 Markov E=    -120.636802223124     t=     4661.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78819 E=    -120.366658579236     steps=   88 RMS= 0.66321E-02 Markov E=    -120.636802223124     t=     4661.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78820 E=    -120.223808202356     steps=  153 RMS= 0.77024E-02 Markov E=    -120.636802223124     t=     4661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78821 E=    -119.158068484378     steps=  107 RMS= 0.77770E-02 Markov E=    -120.636802223124     t=     4661.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78822 E=    -119.300265755756     steps=  143 RMS= 0.57668E-02 Markov E=    -120.636802223124     t=     4661.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78823 E=    -120.637707972034     steps=  107 RMS= 0.56378E-02 Markov E=    -120.636802223124     t=     4661.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78824 E=    -120.390707253208     steps=   90 RMS= 0.76843E-02 Markov E=    -120.637707972034     t=     4661.6
guidesymopt> initial guidesym value for identity orientation=    -20.10243531    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73915961    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58253116     iterations=     7 aa    -0.727506         1.83977       -0.638147E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70378537     iterations=    13 aa     0.868887        0.122303       -0.691916    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82169425     iterations=    10 aa    -0.323413       -0.982939        0.971798    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70378537     iterations=    12 aa     0.817918       -0.758990        -2.31850    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55563894     iterations=     7 aa     0.493893        0.524388       -0.952178E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42337185     iterations=    15 aa     -1.76910        0.887520         1.72283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38776382     iterations=     7 aa     -1.53586        0.310823       -0.219403    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21419723     iterations=     9 aa     0.948132        -2.83535       -0.576347    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06087205     iterations=    11 aa     0.303367       -0.173272        -2.29619    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70378537     iterations=     8 aa      1.03829        -2.56396         1.25658    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42337185     iterations=    11 aa     0.149242E-01    -1.50909        0.147136    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20164163     iterations=     8 aa    -0.833377       -0.205140        -1.79932    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20164163     iterations=     9 aa    -0.768108E-01   -0.745063        0.529404    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.82169425     iterations=    14 aa      2.29329       -0.180001       -0.890444    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21419723     iterations=    11 aa    -0.271823       -0.348729         1.64958    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42337185     iterations=     9 aa     -1.24409         1.30019         1.26336    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70378537     iterations=    10 aa     0.634739        -1.14636        -2.86227    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48067503     iterations=    13 aa     -1.10516         2.82412        0.286045    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68953182     iterations=     7 aa     0.209692        -1.12960        -1.16187    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.73915961     iterations=    19 aa     0.898402        0.328954       -0.611277    
guidesymopt> BEST orientation guidesym value     -20.82169425     for aa      2.293287383       -0.1800013801       -0.8904441243     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3907073     RMS=    0.7684317019E-02
guidesymcheck> mean and sd:         0.4197027288        0.2628796952 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.2318945115        1.2318945115       -3.3883686645
guidesymcheck> mean and sd:         0.4242113202        0.2810977777 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        1.6259257308        2.0373561720       -3.5408220825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78825 E=    -119.194900464797     steps=  114 RMS= 0.63847E-02 Markov E=    -120.390707253208     t=     4661.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78826 E=    -119.342099866637     steps=  134 RMS= 0.77998E-02 Markov E=    -120.390707253208     t=     4661.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78827 E=    -120.778781297547     steps=   95 RMS= 0.77229E-02 Markov E=    -120.390707253208     t=     4661.8
guidesymopt> initial guidesym value for identity orientation=    -20.01412964    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75765207    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56050216     iterations=    10 aa    -0.231213       -0.287456E-01    -1.45295    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19424819     iterations=    19 aa     -1.79560       -0.366712         2.01533    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62159844     iterations=    24 aa     -1.15077       -0.865858         2.63304    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56050216     iterations=    14 aa    -0.258253        0.104469        -2.46328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19424819     iterations=     8 aa     -1.66782        0.111346         1.63300    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46312912     iterations=     8 aa      1.52731         2.07025        -1.63137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62159844     iterations=    11 aa      1.52832        -1.50416        0.798112E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75765207     iterations=    15 aa     0.422943        0.910293        0.843841    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98617525     iterations=    10 aa      1.56112       -0.224748        -1.21956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99584893     iterations=     6 aa      1.78506        -1.22808        -2.21020    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64830927     iterations=    14 aa    -0.178582         2.44395         1.08272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35853702     iterations=    14 aa    -0.944316        -1.18591         2.45359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29973698     iterations=    13 aa     0.133102        -2.11902        -2.09998    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30666119     iterations=     6 aa     -2.87000       -0.953419        -1.06860    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62159844     iterations=    10 aa     0.506225         1.12512        -2.06355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12460315     iterations=     9 aa    -0.600541        -2.18461       -0.621442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56050216     iterations=     9 aa    -0.123072         2.97665        0.219113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46312912     iterations=    12 aa     -1.94439        0.637638        0.516307    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.75765207     iterations=    24 aa     0.973336       -0.990582        -2.61863    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.75765207     iterations=    18 aa      1.07268       -0.187349        -1.54922    
guidesymopt> BEST orientation guidesym value     -20.75765207     for aa      1.210909461        -2.331837119         1.359552109     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7787813     RMS=    0.7722864162E-02
guidesymcheck> mean and sd:         0.4659662302        0.3567934745 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.9234011785        1.9234011785       -3.8171746139
guidesymcheck> mean and sd:         0.4708130622        0.3662599919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.6157962014        2.3469969150       -3.6015122590
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78828 E=    -120.453021016351     steps=  109 RMS= 0.70735E-02 Markov E=    -120.778781297547     t=     4661.9
guidesymopt> initial guidesym value for identity orientation=    -20.09175776    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61341622    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61411741     iterations=    16 aa     0.297605        0.974669        0.939637    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.72411062     iterations=    12 aa     -1.48513         1.74024       -0.517532E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28845540     iterations=    11 aa     -1.35382       -0.865266        -1.34343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97700014     iterations=    13 aa     -2.02068        0.437409       -0.184167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.61411741     iterations=     5 aa     -2.32558        0.242238       -0.947234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54851622     iterations=    12 aa      1.66275         2.06317         1.46585    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35567478     iterations=    13 aa      1.09114        -1.50663        -1.20438    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46418518     iterations=    18 aa    -0.771953E-01   -0.178220        0.733015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46418518     iterations=    10 aa    -0.224454        0.108296        -2.47845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07589164     iterations=    11 aa     -2.82688        0.878039       -0.465641    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24556901     iterations=    16 aa    -0.880058        0.913618E-01     1.94433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20514427     iterations=    11 aa      2.46660       -0.500885         1.15558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61341622     iterations=    12 aa     0.731953E-02     2.28953        0.832824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61411741     iterations=    13 aa    -0.867181         1.10161         2.62311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46418518     iterations=    10 aa     0.129949       -0.221527         2.60359    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.72411062     iterations=    16 aa     -2.19143        -1.73694         1.26816    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61341622     iterations=    14 aa    -0.794860       -0.585018       -0.338922    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03266424     iterations=     8 aa      2.04547        0.193183         1.68115    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42698711     iterations=    13 aa     -1.11039        -1.03886         2.11922    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61411741     iterations=    11 aa     -2.19365       -0.436928       -0.637280    
guidesymopt> BEST orientation guidesym value     -20.72411062     for aa     -1.485126979         1.740238488       -0.5175316614E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4530210     RMS=    0.7073475844E-02
guidesymcheck> mean and sd:         0.4442569232        0.3536681479 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.6317289770        1.6317289770       -3.4931800664
      21        1.7640146087        1.7640146087       -3.6384223538
guidesymcheck> suggest replacing atom       21 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78829 E=     -119.0189449304 steps=   96 RMS= 0.60364E-02                               t=     4662.0
guidesymcheck> suggest replacing atom       40 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78830 E=     -119.2981860986 steps=   52 RMS= 0.71927E-02                               t=     4662.1
guidesymcheck> mean and sd:         0.4698857242        0.3553069210 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78831 E=    -119.353341857252     steps=   76 RMS= 0.72449E-02 Markov E=    -120.453021016351     t=     4662.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78832 E=    -119.285327559937     steps=   68 RMS= 0.69988E-02 Markov E=    -120.453021016351     t=     4662.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78833 E=    -119.835360144114     steps=   71 RMS= 0.76525E-02 Markov E=    -120.453021016351     t=     4662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78834 E=    -119.650728024857     steps=   94 RMS= 0.74973E-02 Markov E=    -120.453021016351     t=     4662.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78835 E=    -118.269474381920     steps=  113 RMS= 0.67964E-02 Markov E=    -120.453021016351     t=     4662.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78836 E=    -120.297067111893     steps=   71 RMS= 0.73839E-02 Markov E=    -120.453021016351     t=     4662.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78837 E=    -119.972358414241     steps=  122 RMS= 0.75485E-02 Markov E=    -120.453021016351     t=     4662.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78838 E=    -119.473666539968     steps=  102 RMS= 0.69146E-02 Markov E=    -120.453021016351     t=     4662.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78839 E=    -119.562870045885     steps=  179 RMS= 0.53956E-02 Markov E=    -120.453021016351     t=     4662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78840 E=    -120.292827113602     steps=   84 RMS= 0.68661E-02 Markov E=    -120.453021016351     t=     4662.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78841 E=    -119.909241012351     steps=   81 RMS= 0.77369E-02 Markov E=    -120.453021016351     t=     4662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78842 E=    -119.844936150468     steps=  146 RMS= 0.72011E-02 Markov E=    -120.453021016351     t=     4662.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78843 E=    -118.795371814914     steps=   80 RMS= 0.62526E-02 Markov E=    -120.453021016351     t=     4662.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78844 E=    -119.399425174507     steps=   74 RMS= 0.63180E-02 Markov E=    -120.453021016351     t=     4662.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78845 E=    -120.328488001854     steps=  108 RMS= 0.72863E-02 Markov E=    -120.453021016351     t=     4662.9
guidesymopt> initial guidesym value for identity orientation=    -20.38755030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93976355    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73408752     iterations=    13 aa      2.24280         1.17655         1.37836    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56223057     iterations=    14 aa     -1.30990       -0.846358         1.78625    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93976355     iterations=    12 aa    -0.251014         2.33611        0.996034    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58418836     iterations=    12 aa     -1.08158        -2.05088       -0.751023    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32667909     iterations=     9 aa     -1.90118         1.72495        0.108640    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67052192     iterations=    25 aa     0.120832         1.02047         1.18729    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.93976355     iterations=    10 aa      2.17962        0.460370       -0.635667    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93976355     iterations=    13 aa     0.932929         1.97640        0.415214    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93976355     iterations=    10 aa    -0.515356E-01    -1.07731         1.37572    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93976355     iterations=    14 aa     0.102673        -1.11463         1.62518    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.93976355     iterations=    14 aa      1.02611        -1.07082         2.76117    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51112998     iterations=     9 aa      1.44601        -1.00215       -0.663325    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56223057     iterations=    12 aa     -1.11197        -1.36153         2.24901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.73408752     iterations=     9 aa     0.487554         1.16812        -2.04288    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.93976355     iterations=    14 aa    -0.555013       -0.822849        0.383679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07047386     iterations=    11 aa     -1.33080         1.19011       -0.466061    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12700789     iterations=    10 aa     0.322084       -0.431044        -1.50888    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54041262     iterations=    20 aa     0.853679         1.53338       -0.684555    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61542264     iterations=    12 aa     -3.05707         1.07968        0.120093    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25517621     iterations=     7 aa    -0.417289        -2.56557        0.354694    
guidesymopt> BEST orientation guidesym value     -20.93976355     for aa      2.179621181        0.4603701688       -0.6356665890     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3284880     RMS=    0.7286293797E-02
guidesymcheck> mean and sd:         0.4177643902        0.2876237762 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        1.5695805210        1.5695805210       -3.1057293598
guidesymcheck> mean and sd:         0.4388562798        0.2902963785 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.3591439159        1.7478222344       -3.0595506973
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78846 E=    -120.270839577700     steps=   75 RMS= 0.57853E-02 Markov E=    -120.328488001854     t=     4663.0
guidesymopt> initial guidesym value for identity orientation=    -20.41341547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65733919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61695114     iterations=     7 aa     -1.29465        -1.03808        -1.21224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26831772     iterations=     9 aa     -1.32323         1.00519       -0.402923E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.87964457     iterations=     9 aa    -0.688709        0.684244        0.209128E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54567611     iterations=    12 aa     0.452552        -1.61578        -2.78270    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75929310     iterations=     9 aa      1.32438       -0.262648        -1.87334    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.98553642     iterations=    11 aa      2.44156         1.19938         1.27354    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36358887     iterations=     9 aa     -1.31945       -0.741892        0.677467    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36358887     iterations=     9 aa      1.58360       -0.670125       -0.740672    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.15529548     iterations=    15 aa    -0.284575E-01   -0.997186         1.42950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54567611     iterations=    12 aa     0.911465       -0.982442        -2.04062    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96578930     iterations=    10 aa     0.697609       -0.495899        0.403139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43573459     iterations=     9 aa     -1.43508       -0.720967         1.12612    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15529548     iterations=    11 aa     0.599090E-01    -1.01930         1.58829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46433399     iterations=     9 aa     0.396702       -0.928415E-01    -2.77805    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96578930     iterations=     7 aa     -2.20669        -1.74118         1.26848    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.98553642     iterations=    10 aa      2.51013        0.597479         1.13457    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60537276     iterations=     9 aa     0.550660       -0.846629        0.394499    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26831772     iterations=     8 aa     -1.69858        0.234056        0.731520    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96578930     iterations=    16 aa     0.985559        0.717992         2.67957    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75929310     iterations=     9 aa     -1.81371       -0.952848       -0.495840    
guidesymopt> BEST orientation guidesym value     -21.15529548     for aa    -0.2845754679E-01   -0.9971856267         1.429504351     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2708396     RMS=    0.5785277786E-02
guidesymcheck> mean and sd:         0.3967279141        0.3036033818 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6731220349        1.6731220349       -3.2411210987
guidesymcheck> mean and sd:         0.3918500641        0.2681302300 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78847 E=    -118.447129923467     steps=   80 RMS= 0.50518E-02 Markov E=    -120.270839577700     t=     4663.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78848 E=    -120.559445628808     steps=   84 RMS= 0.78604E-02 Markov E=    -120.270839577700     t=     4663.1
guidesymopt> initial guidesym value for identity orientation=    -20.61212370    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09400919    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27016710     iterations=     8 aa     -2.69730        -1.04281        0.731584    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.48497870     iterations=    20 aa      1.84697        -2.20882        -1.40713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44549765     iterations=     9 aa     0.255902         1.95988        -1.56534    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43093361     iterations=     5 aa      1.66915         2.25231         1.03489    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00162429     iterations=    11 aa      2.33656        0.649419E-01    0.898243    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.84042810     iterations=    21 aa      1.11322       -0.426749        -2.14607    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44252899     iterations=    10 aa     -1.63865        0.525101       -0.117274    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48497870     iterations=    13 aa     -1.43257         2.25613         1.28271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67047381     iterations=     8 aa      1.06663       -0.307767        -1.16777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.09400919     iterations=    23 aa      1.07054        0.277937         2.05057    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.09400919     iterations=    19 aa     0.109778       -0.948169        -1.10049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66285349     iterations=    14 aa    -0.883624         1.62183        0.679024    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50427644     iterations=     8 aa     -1.55494        -1.14698        0.637722    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.48497870     iterations=    14 aa    -0.347471         2.41068        0.967750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83644121     iterations=    19 aa      1.02696        0.141368       -0.891520    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.48497870     iterations=     9 aa    -0.462726       -0.797780        0.514752    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.48497870     iterations=    13 aa    -0.351963       -0.867947        0.774817    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59239183     iterations=    16 aa    -0.755685         1.45074         1.16127    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00211171     iterations=     9 aa     0.130432        0.925271        -1.41026    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.83847274     iterations=    11 aa     -1.09923         1.12467         2.58902    
guidesymopt> BEST orientation guidesym value     -21.48497870     for aa    -0.4627263497       -0.7977804676        0.5147515688     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5594456     RMS=    0.7860435604E-02
guidesymcheck> mean and sd:         0.3905938422        0.3203879687 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3948070352        0.3231662576 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78849 E=    -118.863913474093     steps=   77 RMS= 0.65025E-02 Markov E=    -120.559445628808     t=     4663.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78850 E=    -119.126603036734     steps=  175 RMS= 0.79338E-02 Markov E=    -120.559445628808     t=     4663.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78851 E=    -118.944973409978     steps=  110 RMS= 0.60768E-02 Markov E=    -120.559445628808     t=     4663.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78852 E=    -118.272313558624     steps=   83 RMS= 0.68775E-02 Markov E=    -120.559445628808     t=     4663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78853 E=    -120.123827550506     steps=   72 RMS= 0.77639E-02 Markov E=    -120.559445628808     t=     4663.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78854 E=    -120.268995021528     steps=   87 RMS= 0.75917E-02 Markov E=    -120.559445628808     t=     4663.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78855 E=    -119.584130127884     steps=  110 RMS= 0.52090E-02 Markov E=    -120.559445628808     t=     4663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78856 E=    -119.194037083941     steps=   87 RMS= 0.47812E-02 Markov E=    -120.559445628808     t=     4663.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78857 E=    -120.557892397961     steps=   83 RMS= 0.68780E-02 Markov E=    -120.559445628808     t=     4663.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78858 E=    -119.230840916681     steps=   79 RMS= 0.65532E-02 Markov E=    -120.557892397961     t=     4663.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78859 E=    -119.959371866831     steps=  164 RMS= 0.70780E-02 Markov E=    -120.557892397961     t=     4663.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78860 E=    -120.558766514901     steps=   59 RMS= 0.75068E-02 Markov E=    -120.557892397961     t=     4663.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78861 E=    -119.140820715953     steps=   79 RMS= 0.73324E-02 Markov E=    -120.558766514901     t=     4663.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78862 E=    -120.281326890360     steps=   69 RMS= 0.72512E-02 Markov E=    -120.558766514901     t=     4663.9
guidesymopt> initial guidesym value for identity orientation=    -20.47714940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42074717    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65463658     iterations=    13 aa      1.56010         2.51120        0.340726E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48122804     iterations=    30 aa     -1.78562       -0.398778        -1.87115    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65463658     iterations=     8 aa      2.87338        -1.08433       -0.272708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49657735     iterations=    10 aa      1.09866        -1.89833        0.957205    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49913815     iterations=     6 aa     0.416456        -1.10647        -2.38824    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.90380633     iterations=    14 aa     -1.03806       -0.151789         2.07305    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91737549     iterations=    16 aa     0.243520        -2.33278        0.959285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49913815     iterations=    11 aa     0.888888       -0.146520       -0.482150    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.42074717     iterations=    17 aa      2.08229        -1.83193        -1.33320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60448947     iterations=    15 aa     0.784030        -1.78062       -0.850922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53333295     iterations=     7 aa    -0.742939        -2.09390         1.02485    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03692740     iterations=     8 aa     0.701734       -0.530326        0.444863    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03692740     iterations=    11 aa    -0.420944E-01     2.36892       -0.683592    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.42074717     iterations=     9 aa     -1.02766        0.216319        -1.81248    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.72204567     iterations=    10 aa     0.645985        0.348779        -1.02550    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72204567     iterations=    10 aa     0.331171        0.617769        0.919188E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.42074717     iterations=    11 aa     0.383746         2.30072        0.662786    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57432612     iterations=    17 aa     -1.13442         2.31371        0.676969    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45779827     iterations=     9 aa     -1.37868        0.984548       -0.757670    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.03692740     iterations=    17 aa     -1.28265         1.87465       -0.906507E-01
guidesymopt> BEST orientation guidesym value     -21.42074717     for aa     -1.037282939        0.4420962736        -2.161036316     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2813269     RMS=    0.7251157844E-02
guidesymcheck> mean and sd:         0.3689902796        0.2691370797 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2888657756        1.2888657756       -3.1717149926
guidesymcheck> mean and sd:         0.3830000640        0.2976374106 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78863 E=    -119.831649711472     steps=   79 RMS= 0.79063E-02 Markov E=    -120.281326890360     t=     4664.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78864 E=    -120.396006895856     steps=   74 RMS= 0.75397E-02 Markov E=    -120.281326890360     t=     4664.0
guidesymopt> initial guidesym value for identity orientation=    -20.08257622    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21697806    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34491342     iterations=     6 aa    -0.246390        0.328869        0.101315    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67634548     iterations=    11 aa      1.05973        0.113718        -1.03957    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.67634548     iterations=     9 aa      1.02506        0.218284       -0.853569    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54876668     iterations=     8 aa    -0.529469        0.669388         2.41093    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35981835     iterations=    21 aa     -2.18796        0.614298       -0.443163    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.67634548     iterations=    12 aa     0.611111        -2.36645         1.23456    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.67634548     iterations=    12 aa     0.916218        -2.34520         1.33159    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89177688     iterations=    13 aa     0.354924        0.915098        -1.86015    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31548278     iterations=    14 aa     0.726016         1.40642        -1.03448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.09672779     iterations=    13 aa    -0.135950         1.22152        0.593720    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35846127     iterations=     9 aa    -0.652843       -0.790054         2.48935    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46606977     iterations=     5 aa      1.15740         1.11219        0.985744    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34491342     iterations=    16 aa     -1.67010        -2.41662       -0.569526    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33332526     iterations=     7 aa      1.28884        -1.01515       -0.831065    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54876668     iterations=     8 aa      1.92180        -2.09536        0.932409    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31548278     iterations=    11 aa     0.102476         1.50041       -0.386988    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75434209     iterations=    15 aa     -1.28459         1.85970       -0.363859E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35981835     iterations=    10 aa     0.821908       -0.544158        -1.33802    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.20760906     iterations=    19 aa     0.550672        -1.04834         2.38133    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67634548     iterations=    12 aa      1.01089        0.255008       -0.785981    
guidesymopt> BEST orientation guidesym value     -21.20760906     for aa     0.5506716678        -1.048339047         2.381332578     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3960069     RMS=    0.7539660984E-02
guidesymcheck> mean and sd:         0.4109663036        0.3499641614 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.7585251692        1.7585251692       -3.0915212629
guidesymcheck> mean and sd:         0.4207300607        0.3409868858 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78865 E=    -120.395734419483     steps=   54 RMS= 0.68423E-02 Markov E=    -120.396006895856     t=     4664.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78866 E=    -120.009375560074     steps=   85 RMS= 0.75085E-02 Markov E=    -120.395734419483     t=     4664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78867 E=    -118.681533617491     steps=   75 RMS= 0.65000E-02 Markov E=    -120.395734419483     t=     4664.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78868 E=    -120.024284047832     steps=   96 RMS= 0.76795E-02 Markov E=    -120.395734419483     t=     4664.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78869 E=    -120.211867773118     steps=  136 RMS= 0.60509E-02 Markov E=    -120.395734419483     t=     4664.3
guidesymopt> initial guidesym value for identity orientation=    -19.91229252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86402997    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33934083     iterations=     8 aa     0.934430         1.45244         1.40777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01948807     iterations=    14 aa      1.39754        -1.78057       -0.896079    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.89977009     iterations=     9 aa      2.21849         1.64308         1.22027    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97968949     iterations=    10 aa     -1.30698        0.891726        0.483951    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50099437     iterations=     9 aa     0.620192        -2.45954        0.805077    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94931106     iterations=     7 aa     0.660237        -1.07442         2.45619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89977009     iterations=     9 aa     0.234420        0.970947        -1.91027    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70299927     iterations=     8 aa     0.739159       -0.758490        0.272684E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17684449     iterations=    10 aa     -2.03573       -0.265583         2.45432    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.89977009     iterations=     6 aa    -0.505165        0.675913       -0.276597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89977009     iterations=    10 aa      1.69250        -1.55881        0.386506E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34573752     iterations=    11 aa     0.215363         1.68006       -0.500052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33934083     iterations=     8 aa     0.451148        -2.01391        -2.11288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09644736     iterations=    10 aa    -0.575216E-01     2.02310        -1.65039    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34623664     iterations=    17 aa      1.81954        0.504331        0.640008    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94931106     iterations=    23 aa    -0.628567       -0.686484        0.120773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48134642     iterations=     9 aa    -0.525557        -1.11481        0.521890    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94931106     iterations=    21 aa    -0.757023       -0.545391       -0.259355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89977009     iterations=     8 aa      2.10572         1.88251         1.26071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70299927     iterations=    14 aa     0.746600E-01    -1.13848        -1.24376    
guidesymopt> BEST orientation guidesym value     -20.94931106     for aa    -0.7570234807       -0.5453913291       -0.2593551842     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2118678     RMS=    0.6050914395E-02
guidesymcheck> mean and sd:         0.4209246043        0.3185855485 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4198259819        1.4198259819       -3.6758455966
guidesymcheck> mean and sd:         0.4328176924        0.3465578828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5232466979        1.5542392603       -3.2726120936
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78870 E=    -120.184476416960     steps=   65 RMS= 0.57357E-02 Markov E=    -120.211867773118     t=     4664.4
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.28408889    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51187412    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22187675     iterations=     9 aa     -2.85846        0.456535E-02    0.493617    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.26772745     iterations=    18 aa    -0.965049       -0.108688        -1.16937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45221081     iterations=    10 aa      1.13792        -1.56750        -1.02833    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66547274     iterations=     8 aa    -0.558725       -0.473296       -0.592806    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76508906     iterations=    23 aa      1.29832         1.01193         2.60573    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76508906     iterations=    16 aa     0.590209       -0.963633       -0.263372    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15717099     iterations=    12 aa    -0.808044       -0.613307         1.34865    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.26772745     iterations=    12 aa     0.347483         2.30789        0.717458    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92655222     iterations=    14 aa     -1.00717       -0.895654         2.84539    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.26772745     iterations=    14 aa    -0.854382       -0.363397       -0.634078    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.26772745     iterations=    12 aa     0.145392         2.35869        0.802844    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76508906     iterations=    13 aa      1.13409         2.08069        -1.39235    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26772745     iterations=    11 aa    -0.206082       -0.945321         1.13494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72123107     iterations=    18 aa     0.323783         2.25611       -0.826934    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42850438     iterations=    13 aa     -1.52438        0.647665       -0.317606E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62876992     iterations=     9 aa     -1.20321       -0.388991       -0.951688    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43681693     iterations=    14 aa    -0.317116E-01   -0.236062        -2.60464    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92655222     iterations=    17 aa    -0.933535        0.172843         1.23625    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66547274     iterations=    11 aa     0.461699       -0.754631         2.09885    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92655222     iterations=    22 aa    -0.567506        0.678879       -0.500167E-01
guidesymopt> BEST orientation guidesym value     -21.26772745     for aa     0.3474825504         2.307885688        0.7174578384     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1844764     RMS=    0.5735667813E-02
guidesymcheck> mean and sd:         0.4076611456        0.3396555699 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.4646375168        1.4646375168       -2.9747263619
guidesymcheck> mean and sd:         0.4036090687        0.3588534496 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.0317156002        3.4963531170       -2.9747263619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78871 E=    -118.794955637533     steps=   99 RMS= 0.67553E-02 Markov E=    -120.184476416960     t=     4664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78872 E=    -119.824244996187     steps=   91 RMS= 0.78632E-02 Markov E=    -120.184476416960     t=     4664.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78873 E=    -119.439423126569     steps=  158 RMS= 0.76056E-02 Markov E=    -120.184476416960     t=     4664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78874 E=    -120.184622969739     steps=   74 RMS= 0.54587E-02 Markov E=    -120.184476416960     t=     4664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78875 E=    -119.497271483696     steps=   99 RMS= 0.73841E-02 Markov E=    -120.184622969739     t=     4664.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78876 E=    -120.016310933133     steps=   86 RMS= 0.62144E-02 Markov E=    -120.184622969739     t=     4664.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78877 E=    -120.228511582198     steps=   58 RMS= 0.71122E-02 Markov E=    -120.184622969739     t=     4664.8
guidesymopt> initial guidesym value for identity orientation=    -20.14582273    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89731910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.50326521     iterations=    10 aa      1.34165        -1.33359         1.26983    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29422441     iterations=     7 aa     -1.69885        0.477901        -2.21409    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.16529309     iterations=     7 aa      1.94433         1.13938       -0.223450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33747890     iterations=    16 aa     0.248488        -3.19223        0.290212    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76833795     iterations=    20 aa     -2.21306       -0.210935       -0.489175    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47370405     iterations=    19 aa     -2.37559       -0.918670       -0.268139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45637757     iterations=    12 aa      1.14918         1.54226         2.03609    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08537685     iterations=    11 aa      1.25537        -1.52493        -1.79497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09743195     iterations=    10 aa     0.502844        0.106949         2.25242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76833795     iterations=    12 aa     0.166055        -2.46408         1.15236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67827137     iterations=    10 aa      2.20265         1.60842        -1.67390    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33747890     iterations=    13 aa     0.157852        0.194979         2.38853    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.76833795     iterations=    17 aa      2.52003        -1.89562         1.51789    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45637757     iterations=     8 aa     0.750566        -1.39431        -1.06834    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.76833795     iterations=    12 aa     0.641197        0.737857        0.598144    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.16529309     iterations=    14 aa      2.21170        0.606331       -0.500018    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45637757     iterations=     6 aa    -0.133638         1.93942        -1.58768    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.67827137     iterations=     9 aa     0.790701       -0.771030        0.199725    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29809317     iterations=    10 aa    -0.782785        -2.01818         1.68724    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76833795     iterations=    17 aa     -1.38936         2.42377        -1.45708    
guidesymopt> BEST orientation guidesym value     -21.16529309     for aa      2.211704628        0.6063307871       -0.5000177876     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2285116     RMS=    0.7112175575E-02
guidesymcheck> mean and sd:         0.4336991624        0.4375998627 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.6283471875        2.6283471875       -3.6882636042
guidesymcheck> mean and sd:         0.4204109823        0.4139317908 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7014300373        3.1801834405       -3.0881678478
      59        2.4212577560        5.0496049434       -3.6882636042
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78878 E=     -119.4594276808 steps=   92 RMS= 0.62285E-02                               t=     4664.9
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78879 E=     -119.5333756521 steps=   82 RMS= 0.77043E-02                               t=     4665.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78880 E=    -119.836251072822     steps=   57 RMS= 0.67794E-02 Markov E=    -120.228511582198     t=     4665.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78881 E=    -119.127008276223     steps=  150 RMS= 0.57465E-02 Markov E=    -120.228511582198     t=     4665.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78882 E=    -119.528372565433     steps=  126 RMS= 0.68791E-02 Markov E=    -120.228511582198     t=     4665.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78883 E=    -119.427028767116     steps=   71 RMS= 0.74118E-02 Markov E=    -120.228511582198     t=     4665.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78884 E=    -119.638333517599     steps=  103 RMS= 0.78897E-02 Markov E=    -120.228511582198     t=     4665.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78885 E=    -119.495071498649     steps=   99 RMS= 0.56476E-02 Markov E=    -120.228511582198     t=     4665.3
guidesymopt> initial guidesym value for identity orientation=    -19.95069315    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73972156    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.07077218     iterations=    12 aa    -0.833282       -0.341978       -0.665226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66261438     iterations=    11 aa     -1.27056         1.71824        0.444800E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22656014     iterations=    13 aa     0.696080         2.87537       -0.164244    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22656014     iterations=    18 aa     -2.32451         1.83502        0.172685    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.07077218     iterations=    11 aa     0.732962         2.19589        0.527029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66261438     iterations=    13 aa      1.86083         1.83344        -1.41252    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66261438     iterations=    13 aa     0.682775       -0.741844        0.265343    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.73972156     iterations=     8 aa      1.02693       -0.566573        -1.90164    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.29194786     iterations=     8 aa     -1.58444        -1.08859        -1.24441    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66261438     iterations=    13 aa      1.24591        0.891651         2.78742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60115483     iterations=    12 aa      1.83922        -2.06038        -1.82282    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.86914619     iterations=     8 aa     0.301860        0.417012        -2.25601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27077138     iterations=    11 aa     -2.54154        0.865140       -0.610159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33515503     iterations=     6 aa     -1.11334         1.13054        -2.34828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37017394     iterations=    12 aa     0.495599        -1.47667        0.397417    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.07077218     iterations=    14 aa      2.38373       -0.213969E-05   -0.764321    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37738641     iterations=     5 aa     0.185805        -1.69058        -1.62370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00328015     iterations=     8 aa    -0.913401        -1.84616       -0.274631    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16350116     iterations=    14 aa     0.508238        -3.00839       -0.338487    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66261438     iterations=     7 aa     0.142335         2.23369       -0.756482    
guidesymopt> BEST orientation guidesym value     -21.07077218     for aa    -0.8332819244       -0.3419778296       -0.6652260898     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4950715     RMS=    0.5647550249E-02
guidesymcheck> mean and sd:         0.4324027332        0.4929975459 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        2.3463460727        2.3463460727       -3.4419948826
      59        2.6428057006        2.6428057006       -3.7165629264
guidesymcheck> suggest replacing atom       59 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78886 E=     -119.2702975107 steps=   75 RMS= 0.48645E-02                               t=     4665.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78887 E=     -118.6619292546 steps=   90 RMS= 0.64706E-02                               t=     4665.4
guidesymcheck> mean and sd:         0.4518566339        0.5350900651 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      27        2.4030022572        2.4361820067       -3.3231266654
      62        2.4122927864        4.1753447398       -2.6826977372
      59        2.6120300937        5.2548357943       -3.3020859596
guidesymcheck> suggest replacing atom       59 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78888 E=     -119.2694776980 steps=   75 RMS= 0.79077E-02                               t=     4665.5
guidesymcheck> suggest replacing atom       27 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78889 E=     -119.1403233296 steps=   95 RMS= 0.49186E-02                               t=     4665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78890 E=    -118.774634193902     steps=   94 RMS= 0.70509E-02 Markov E=    -119.495071498649     t=     4665.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78891 E=    -119.515649469686     steps=  102 RMS= 0.69459E-02 Markov E=    -119.495071498649     t=     4665.7
guidesymopt> initial guidesym value for identity orientation=    -20.42355396    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05358394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.19071333     iterations=     7 aa     0.174974        -2.70981        -1.34827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20755224     iterations=     8 aa     0.459453        -2.81828       -0.842614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56290514     iterations=    11 aa    -0.870128E-01   -0.226469        -2.26433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.47391321     iterations=    16 aa     -2.13704         1.92957        0.576302    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78393612     iterations=     9 aa      1.30039        0.765670         2.32674    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58319609     iterations=     7 aa      1.83846       -0.575694         1.79540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47391321     iterations=    10 aa    -0.410416       -0.264356        -1.46797    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.03577700     iterations=    21 aa      1.11139        -2.03304       -0.281139    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83038877     iterations=    11 aa    -0.546396        -1.08816        -1.87507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92065359     iterations=    10 aa     0.902162       -0.957292        -2.38036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.83038877     iterations=    11 aa    -0.793412        -1.03823        -2.19433    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.92065359     iterations=    17 aa      3.09097        -1.40941         1.47644    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40154045     iterations=    10 aa     -2.61058        -1.10959       -0.743009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83038877     iterations=    14 aa      1.28224        0.417278         2.31694    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62516031     iterations=     8 aa     -1.81280         1.19639        -1.36767    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46894211     iterations=    10 aa      1.28532        -1.40427       -0.924537    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47094150     iterations=    30 aa      1.76540        0.221448        -2.06194    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.18901059     iterations=    13 aa      2.28909        0.374220       -0.647648    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56290514     iterations=    16 aa     -1.14814        -2.99849        0.282951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38948248     iterations=    14 aa      1.45399        0.435013         1.33801    
guidesymopt> BEST orientation guidesym value     -21.18901059     for aa      2.289093718        0.3742199318       -0.6476484192     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.5156495     RMS=    0.6945943026E-02
guidesymcheck> mean and sd:         0.4018710978        0.3708146069 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2475295643        2.2475295643       -2.9326321726
guidesymcheck> mean and sd:         0.3752201633        0.2929451792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.4267919466        2.7781229179       -3.8879437510
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78892 E=    -119.325313352474     steps=   92 RMS= 0.67858E-02 Markov E=    -119.515649469686     t=     4665.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78893 E=    -119.807873726943     steps=   71 RMS= 0.66514E-02 Markov E=    -119.515649469686     t=     4665.8
guidesymopt> initial guidesym value for identity orientation=    -20.41416279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51019704    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51019704     iterations=    12 aa     0.443827         3.05007       -0.189390    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51691251     iterations=    11 aa      1.29656         1.23666        -1.33702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51019704     iterations=     9 aa      3.25029        0.804594E-01   -0.119695    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38366228     iterations=    13 aa     0.739730        -2.41808        -1.55816    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06301049     iterations=    15 aa     0.599667        -2.26655       -0.603147    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31772038     iterations=    10 aa    -0.171459        0.585751        0.537493    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63555477     iterations=     8 aa     -1.23556        0.638925       -0.529635    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46780178     iterations=    12 aa    -0.130087         1.42569        0.805393E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.33694743     iterations=     7 aa     -1.94605        -1.12702        -1.57121    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.07219640     iterations=    25 aa     0.681911        -1.05812         2.51849    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.63555477     iterations=    18 aa     -1.37508        0.194746E-01    0.245382    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46878497     iterations=     8 aa     -2.25198        -1.72425        0.266844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31772038     iterations=     9 aa     0.853949        0.123184        -2.75018    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46780178     iterations=    18 aa    -0.266977         1.41037        0.238623    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46379672     iterations=     6 aa     -1.92538         1.16951        -1.98194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38366228     iterations=    10 aa      1.17014        -2.06706        -1.37703    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59674661     iterations=    10 aa      1.12200         1.55896        -1.35124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63555477     iterations=     9 aa    -0.139538         1.78036        -2.12177    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30599120     iterations=     9 aa      1.49704        -1.09077        -1.31578    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63555477     iterations=    16 aa    -0.335306         1.67123        -1.95176    
guidesymopt> BEST orientation guidesym value     -21.07219640     for aa     0.6819112979        -1.058121822         2.518492625     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8078737     RMS=    0.6651397089E-02
guidesymcheck> mean and sd:         0.4486043030        0.4305765113 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        1.8038119301        1.8038119301       -3.0461279901
      59        2.3489935793        2.3489935793       -3.9085349987
guidesymcheck> suggest replacing atom       59 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78894 E=     -118.8988948969 steps=   76 RMS= 0.54166E-02                               t=     4665.9
guidesymcheck> suggest replacing atom        4 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78895 E=     -119.5407142540 steps=   78 RMS= 0.78385E-02                               t=     4665.9
guidesymcheck> mean and sd:         0.4564659840        0.4418168944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.6273989591        4.9763925384       -3.7242911758
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78896 E=    -119.597058554944     steps=   90 RMS= 0.51197E-02 Markov E=    -119.807873726943     t=     4666.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78897 E=    -119.147098229217     steps=  149 RMS= 0.78251E-02 Markov E=    -119.807873726943     t=     4666.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78898 E=    -118.261822385848     steps=   84 RMS= 0.72377E-02 Markov E=    -119.807873726943     t=     4666.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78899 E=    -119.838387214805     steps=   80 RMS= 0.59495E-02 Markov E=    -119.807873726943     t=     4666.1
guidesymopt> initial guidesym value for identity orientation=    -20.70280707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24596159    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.03035933     iterations=    25 aa      1.14012        0.177630         1.86049    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.12251720     iterations=    12 aa    -0.708636        -2.14344        0.648239    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59015406     iterations=    12 aa      2.25086       -0.174518E-01     2.36371    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54319573     iterations=    18 aa     0.609241       -0.984326         1.43954    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78315866     iterations=    11 aa     0.722039        -1.68726        -1.68879    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78315866     iterations=    13 aa    -0.261232         2.07027        -1.99853    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.24596159     iterations=     9 aa    -0.370538         2.13555         1.07173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.12251720     iterations=     9 aa     -1.20057        -1.84835        0.368388    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36010112     iterations=    17 aa    -0.245305       -0.931690         1.07232    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.36010112     iterations=    17 aa     -1.00721        0.721026        -2.46236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.26357245     iterations=    10 aa     0.834679        -2.14946       -0.533236    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.12251720     iterations=    14 aa      1.06496       -0.249550        -1.64092    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.26357245     iterations=    25 aa     0.955849        -2.08442       -0.472188    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26357245     iterations=    10 aa     0.391158        -2.32937       -0.735338    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.24596159     iterations=     7 aa    -0.744156       -0.880785       -0.164447E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.26357245     iterations=    16 aa     0.799014        -2.16720       -0.550689    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74931796     iterations=     7 aa      1.85400        0.638737        -2.00572    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78315866     iterations=    12 aa     -1.53942        0.471919       -0.375242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44176160     iterations=    11 aa      1.51786       -0.118664        -2.45850    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57581663     iterations=     8 aa    -0.595961        -1.83677        -1.31591    
guidesymopt> BEST orientation guidesym value     -21.36010112     for aa     -1.007207895        0.7210257074        -2.462361907     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8383872     RMS=    0.5949469088E-02
guidesymcheck> mean and sd:         0.4268941137        0.3726297750 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.1515194900        2.1515194900       -3.8663727580
guidesymcheck> mean and sd:         0.4274270000        0.4179111098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.7098376256        4.8613571156       -3.8663727580
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78900 E=    -119.088106075596     steps=   81 RMS= 0.66128E-02 Markov E=    -119.838387214805     t=     4666.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78901 E=    -118.974261585958     steps=  127 RMS= 0.66590E-02 Markov E=    -119.838387214805     t=     4666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78902 E=    -118.520882851420     steps=   97 RMS= 0.53181E-02 Markov E=    -119.838387214805     t=     4666.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78903 E=    -119.302477335733     steps=   92 RMS= 0.63422E-02 Markov E=    -119.838387214805     t=     4666.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78904 E=    -119.016147699877     steps=   96 RMS= 0.78191E-02 Markov E=    -119.838387214805     t=     4666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78905 E=    -119.070760596092     steps=  120 RMS= 0.71126E-02 Markov E=    -119.838387214805     t=     4666.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78906 E=    -119.546251393869     steps=   93 RMS= 0.70579E-02 Markov E=    -119.838387214805     t=     4666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78907 E=    -119.558392969683     steps=  111 RMS= 0.41938E-02 Markov E=    -119.838387214805     t=     4666.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78908 E=    -119.259325333368     steps=   99 RMS= 0.74734E-02 Markov E=    -119.838387214805     t=     4666.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78909 E=    -119.860374205005     steps=   94 RMS= 0.57522E-02 Markov E=    -119.838387214805     t=     4666.8
guidesymopt> initial guidesym value for identity orientation=    -20.77411737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.36402417    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25055626     iterations=    14 aa     -1.62026        -2.22863        -1.33074    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91697525     iterations=     6 aa      1.80086         1.74864       -0.543547E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.77623091     iterations=    13 aa     0.133290       -0.449624        -2.74067    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49499604     iterations=    10 aa     -2.48023        0.270252        0.275055    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77826853     iterations=    12 aa      1.81945         1.12672        -1.80282    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49973598     iterations=    11 aa      1.73584       -0.131960E-01    0.585175    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.25055626     iterations=    19 aa     0.193557         1.05514        -1.89570    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92710808     iterations=    18 aa      1.28705        -2.28340         1.03112    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.05421747     iterations=     9 aa      1.06714       -0.594365E-01     1.47630    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91326728     iterations=     8 aa     0.102041         2.37206        -1.20813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.04167965     iterations=    15 aa     -2.06885       -0.744097       -0.379685    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89534781     iterations=    14 aa      1.59085         1.08156         1.04805    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77610646     iterations=     9 aa     0.987847E-02   -0.131774E-01   -0.898857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59459561     iterations=     7 aa      1.41227        0.619790         1.24933    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62229959     iterations=    15 aa      2.65809        -1.84167        0.973548    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63206773     iterations=     9 aa     0.400606         1.14895       -0.971088    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59786827     iterations=    10 aa     -1.06615        -2.24818         1.03522    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.36402417     iterations=    14 aa     -1.15850         2.33338         1.24468    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.04167965     iterations=    15 aa     -2.20736         1.16584        -1.20664    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04167965     iterations=    10 aa     -1.98128       -0.925055       -0.276719    
guidesymopt> BEST orientation guidesym value     -21.36402417     for aa     0.6795507133        -1.074090963         2.506838251     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.8603742     RMS=    0.5752197001E-02
guidesymcheck> mean and sd:         0.4208073770        0.3567518406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0473818285        2.0473818285       -3.8744115718
guidesymcheck> mean and sd:         0.4124763235        0.3857864697 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.5268923556        4.5742741842       -3.8744115718
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78910 E=    -119.903192797615     steps=   70 RMS= 0.42836E-02 Markov E=    -119.860374205005     t=     4666.8
guidesymopt> initial guidesym value for identity orientation=    -20.66948927    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66962053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60694973     iterations=    11 aa     -2.58474       -0.653815E-02   -0.490365    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67855902     iterations=     9 aa    -0.679032        -2.29916        0.324109    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.23979592     iterations=    10 aa     0.157431         2.33329        0.774780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.10723197     iterations=    12 aa      2.36741        0.570354         1.00811    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.08205872     iterations=    10 aa     0.837384       -0.484593        0.510055    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49743802     iterations=     9 aa    -0.536914       -0.934471        -1.03179    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.54098505     iterations=    12 aa    -0.767570         1.67496       -0.990428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41514825     iterations=     9 aa    -0.265756        0.115258        0.956998    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47997954     iterations=     9 aa     -1.49987       -0.735702        -1.61040    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57455581     iterations=    10 aa    -0.859014       -0.782704E-01    -2.16584    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66507325     iterations=    12 aa     0.900395E-01   -0.139864        -1.14551    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67071015     iterations=    12 aa     -1.97565       -0.148600         1.73368    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44505968     iterations=     8 aa     -1.01284         1.01646       -0.647240    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66962053     iterations=     7 aa     0.211748E-02    0.408352E-02    -1.43913    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55286920     iterations=     9 aa      1.38310       -0.461862       -0.641235    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.08205872     iterations=    20 aa     -1.11392       -0.981852        -2.86307    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75516389     iterations=    11 aa    -0.346202       -0.799258E-01    -2.17739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08205872     iterations=     6 aa      1.11337        0.437649         2.13136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54098505     iterations=    15 aa      1.14187       -0.834520       -0.290668    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54098505     iterations=    18 aa      1.42712        0.694864         1.47427    
guidesymopt> BEST orientation guidesym value     -21.23979592     for aa     0.1574311957         2.333285618        0.7747800769     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9031928     RMS=    0.4283644221E-02
guidesymcheck> mean and sd:         0.4516140994        0.4217018092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.1756756925        2.1756756925       -3.7995226978
guidesymcheck> mean and sd:         0.4587810421        0.4371526615 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.9469515375        2.7352414176       -3.2744024984
      59        2.1013528795        4.2770285719       -3.7995226978
guidesymcheck> suggest replacing atom       59 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78911 E=     -119.9026149682 steps=   69 RMS= 0.64083E-02                               t=     4666.9
guidesymcheck> suggest replacing atom        4 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78912 E=     -118.7262286098 steps=   84 RMS= 0.75349E-02                               t=     4667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78913 E=    -119.168512881130     steps=   98 RMS= 0.61439E-02 Markov E=    -119.903192797615     t=     4667.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78914 E=    -119.902123653988     steps=   73 RMS= 0.75514E-02 Markov E=    -119.903192797615     t=     4667.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78915 E=    -119.876048005719     steps=   84 RMS= 0.62932E-02 Markov E=    -119.902123653988     t=     4667.1
guidesymopt> initial guidesym value for identity orientation=    -20.70933770    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.44899931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.74059072     iterations=    11 aa     0.401939E-01    0.199175E-01    0.137298    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.18450167     iterations=    11 aa      1.05604       -0.491517E-01    -1.18805    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09100106     iterations=    14 aa     -1.00764       -0.599618         2.29811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40227174     iterations=     9 aa     -2.70982        0.694504E-01    -1.22567    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70390422     iterations=    11 aa     0.168394        0.449178         1.50234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.18450167     iterations=    14 aa     -1.40426        -1.65184        0.302521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03808392     iterations=    14 aa     0.507118       -0.846205       -0.334732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.09100106     iterations=     9 aa    -0.985978       -0.176923E-01     1.36804    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.44899931     iterations=     7 aa     -1.02616        0.791019        -2.58416    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.44899931     iterations=    13 aa     -1.83958         2.07797         1.37615    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84195730     iterations=    17 aa     -2.12988       -0.726940         1.03969    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.18450167     iterations=    25 aa     -2.23302       -0.268029E-01   -0.672455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57321694     iterations=     8 aa      1.42799       -0.427984E-01     2.56288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70390422     iterations=     6 aa     -2.49876        -1.04142       -0.316664E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82557908     iterations=    14 aa      1.77422        0.375025        0.517394    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52875327     iterations=    10 aa     0.854922        -1.77672        0.324410    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70390422     iterations=     8 aa     0.363380        0.241510        0.273072    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.84195730     iterations=     9 aa     -1.88307        0.855474        0.158470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.18450167     iterations=    15 aa    -0.624922         1.23795         2.54761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57321694     iterations=     9 aa     -1.65206         1.53575        0.835594    
guidesymopt> BEST orientation guidesym value     -21.44899931     for aa     -1.839576553         2.077974437         1.376150697     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.8760480     RMS=    0.6293174791E-02
guidesymcheck> mean and sd:         0.4219552685        0.4445356239 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      59        2.1142200311        2.1142200311       -3.7898079077
       4        2.1603787637        2.1603787637       -3.2869087481
guidesymcheck> suggest replacing atom        4 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78916 E=     -119.8743268192 steps=   64 RMS= 0.74843E-02                               t=     4667.2
guidesymcheck> suggest replacing atom       59 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78917 E=     -119.2025264189 steps=   52 RMS= 0.49448E-02                               t=     4667.2
guidesymcheck> mean and sd:         0.4086059568        0.4073403986 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        1.7941131336        1.8920513916       -2.9489326983
      59        2.0743083226        4.1885283537       -3.2102800117
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78918 E=     -119.2020389905 steps=   57 RMS= 0.52776E-02                               t=     4667.2
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78919 E=     -119.5699452030 steps=   55 RMS= 0.68938E-02                               t=     4667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78920 E=    -119.471952881591     steps=   85 RMS= 0.78259E-02 Markov E=    -119.876048005719     t=     4667.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78921 E=    -118.244821191995     steps=  110 RMS= 0.75815E-02 Markov E=    -119.876048005719     t=     4667.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78922 E=    -119.038194049354     steps=  162 RMS= 0.61396E-02 Markov E=    -119.876048005719     t=     4667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78923 E=    -118.375035839473     steps=   96 RMS= 0.76024E-02 Markov E=    -119.876048005719     t=     4667.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78924 E=    -119.876082315680     steps=   81 RMS= 0.73122E-02 Markov E=    -119.876048005719     t=     4667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78925 E=    -119.359963101853     steps=   73 RMS= 0.57993E-02 Markov E=    -119.876082315680     t=     4667.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78926 E=    -119.902680479709     steps=   75 RMS= 0.71582E-02 Markov E=    -119.876082315680     t=     4667.7
guidesymopt> initial guidesym value for identity orientation=    -20.71149375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.42464133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56100308     iterations=    10 aa    -0.367589        -1.97142       -0.511330    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49383741     iterations=     7 aa    -0.538187        -1.38793        0.392544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.22803960     iterations=    11 aa     0.823583        0.531512       -0.424796E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75321724     iterations=     8 aa     0.316419        -1.59840        0.115941    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.11335211     iterations=    10 aa    -0.963208       -0.468658E-02     1.26649    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.11335211     iterations=    16 aa    -0.316652        0.883104        -1.02119    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55165778     iterations=    11 aa      2.31505         1.32351        0.533753    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82385708     iterations=    14 aa     0.955013        -1.73461        -1.29150    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86103138     iterations=     9 aa     0.396690         2.35257        -1.34457    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.11335211     iterations=     9 aa    -0.977672       -0.592568         2.24070    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75321724     iterations=    10 aa     -1.07221         1.18221        0.977506    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.11335211     iterations=    12 aa     -1.47157        -2.32137        -1.30968    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.22803960     iterations=    20 aa     -2.19237        0.996573        -1.09664    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75321724     iterations=    13 aa     -1.21339         1.08502         1.13828    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90972161     iterations=     7 aa    -0.741479        0.500654        -2.72076    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.11335211     iterations=    10 aa     0.833882         1.06119        -2.81428    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.42464133     iterations=    13 aa     -2.68481         1.47197         1.46371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54983691     iterations=    10 aa      1.07357        0.419051        0.611638    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73123332     iterations=    10 aa     0.284276       -0.579234E-01   -0.429537    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42464133     iterations=    26 aa      2.12997        0.758188       -0.481372    
guidesymopt> BEST orientation guidesym value     -21.42464133     for aa     0.2186115850        -1.060635735         1.817721741     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9026805     RMS=    0.7158209476E-02
guidesymcheck> mean and sd:         0.4143204672        0.4107210298 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      63        1.6594776798        1.6594776798       -3.2485436164
      62        1.7651811251        1.7651811251       -3.2341420999
      59        2.0165739454        2.0165739454       -3.7966131889
guidesymcheck> suggest replacing atom       59 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78927 E=     -119.9013279873 steps=   47 RMS= 0.78412E-02                               t=     4667.7
guidesymcheck> suggest replacing atom       63 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78928 E=     -118.5549595034 steps=   51 RMS= 0.76545E-02                               t=     4667.8
guidesymcheck> mean and sd:         0.4239863368        0.4363820148 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        2.0320412676        4.0486152130       -3.2352319895
       4        2.0629545432        2.1579398070       -3.7422370459
guidesymcheck> suggest replacing atom        4 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78929 E=     -119.9028892492 steps=   69 RMS= 0.49159E-02                               t=     4667.8
guidesymcheck> suggest replacing atom       59 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78930 E=     -119.2045502660 steps=   50 RMS= 0.69364E-02                               t=     4667.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78931 E=    -118.261159863657     steps=   72 RMS= 0.78237E-02 Markov E=    -119.902680479709     t=     4667.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78932 E=    -119.902089717035     steps=   78 RMS= 0.79265E-02 Markov E=    -119.902680479709     t=     4667.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78933 E=    -119.780903563825     steps=  128 RMS= 0.76833E-02 Markov E=    -119.902089717035     t=     4668.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78934 E=    -119.440260895774     steps=   80 RMS= 0.79533E-02 Markov E=    -119.902089717035     t=     4668.0
guidesymopt> initial guidesym value for identity orientation=    -20.40885447    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97299295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81272091     iterations=    20 aa     -1.52900        0.573872E-01    0.184746E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.37933280     iterations=    15 aa      1.96186         1.07673       -0.295073    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38754806     iterations=    13 aa      1.32846        0.689914E-01   -0.886071    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97299295     iterations=     7 aa      1.56406        -1.62657       -0.126282    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.37933280     iterations=     4 aa     0.342653        -1.06998         2.03076    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37983904     iterations=    13 aa     0.224800         2.34185         1.36564    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97299295     iterations=    15 aa      1.35764        -1.81473       -0.257775    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.37933280     iterations=    12 aa    -0.184241       -0.958156         1.12747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49608246     iterations=     7 aa     0.315500        0.828082         2.84827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51163674     iterations=     7 aa      1.58508        -2.59741       -0.318007    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46349409     iterations=    10 aa      1.81626        -2.53829        0.123599    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.37933280     iterations=    12 aa    -0.393946       -0.853032        0.680225    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39317178     iterations=    11 aa      2.01873        0.777788        -1.79379    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51110439     iterations=     9 aa    -0.436204        -1.45456       -0.995465    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.37933280     iterations=     8 aa    -0.867221         2.37662         1.14360    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81272091     iterations=    14 aa     -1.36946        0.783586       -0.745181    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64824854     iterations=     9 aa     -2.17778       -0.341923         1.07914    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49608246     iterations=    11 aa     -1.77025         1.89745       -0.413043    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.37933280     iterations=    16 aa      1.26757         1.83492        0.213976    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30029635     iterations=     8 aa     -1.68506        0.102364E-01     1.43037    
guidesymopt> BEST orientation guidesym value     -21.37933280     for aa    -0.1842405858       -0.9581557206         1.127468392     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.4402609     RMS=    0.7953325068E-02
guidesymcheck> mean and sd:         0.3841771027        0.3966716822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.2392004981        2.2392004981       -3.4221145005
guidesymcheck> mean and sd:         0.4078259822        0.4227320548 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.4538130069        4.6930135050       -3.4221145005
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78935 E=    -118.547383384366     steps=  152 RMS= 0.55307E-02 Markov E=    -119.440260895774     t=     4668.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78936 E=    -119.084993512985     steps=  109 RMS= 0.71841E-02 Markov E=    -119.440260895774     t=     4668.2
guidesymopt> initial guidesym value for identity orientation=    -20.52421327    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.51118489    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.60099756     iterations=    12 aa     -1.27172        -1.00997        -1.59988    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09065680     iterations=     9 aa     0.399426         2.25544        -1.09566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.15695345     iterations=    14 aa     0.948845       -0.632214        -2.06143    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.51118489     iterations=    18 aa    -0.919473       -0.260395       -0.843237    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.51118489     iterations=    12 aa     0.223326        -1.07998         1.91163    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65128376     iterations=     9 aa    -0.233780        0.972617E-01    -1.64200    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65821784     iterations=     7 aa      1.83033       -0.670691         1.55902    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.51118489     iterations=     8 aa     0.812353         2.11649        0.514723    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.73850421     iterations=     9 aa     -1.53457         1.21972         2.69756    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65197651     iterations=    12 aa     0.218437       -0.141259         1.89922    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.15695345     iterations=    16 aa    -0.514747E-02     1.10212         1.89563    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.66538238     iterations=     8 aa    -0.219432E-01    0.122092         2.17991    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.09065680     iterations=    10 aa    -0.853406E-01    -1.18737        -1.50824    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65821784     iterations=     9 aa     -1.55138        -1.16790        -1.54182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44454535     iterations=    12 aa      1.63424        0.837703         1.36797    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.09065680     iterations=    11 aa     -1.16583        -1.10529        -2.72526    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.51118489     iterations=    21 aa    -0.851577         2.39661         1.17265    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.51118489     iterations=     5 aa     -1.01891        0.720727        -2.44127    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.51118489     iterations=    13 aa     0.390395        -1.09410         2.15657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.32624138     iterations=    13 aa    -0.715888        0.564217        0.924662E-01
guidesymopt> BEST orientation guidesym value     -21.51118489     for aa    -0.8032534606       -0.4702911552       -0.3741433487     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.0849935     RMS=    0.7184104399E-02
guidesymcheck> mean and sd:         0.3929032977        0.3648650158 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6279564125        1.6279564125       -3.3006674149
      59        1.6848481644        1.6848481644       -3.4117719567
guidesymcheck> suggest replacing atom       59 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78937 E=     -117.8743821356 steps=   64 RMS= 0.78504E-02                               t=     4668.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78938 E=     -118.9020852055 steps=   74 RMS= 0.64855E-02                               t=     4668.4
guidesymcheck> mean and sd:         0.3918397206        0.3451861357 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6920973460        3.3769455104       -3.3253046247
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78939 E=    -119.162564180305     steps=   95 RMS= 0.75322E-02 Markov E=    -119.084993512985     t=     4668.4
guidesymopt> initial guidesym value for identity orientation=    -20.07131232    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61974807    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29530471     iterations=    10 aa    -0.283283       -0.238558        0.225460    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21594591     iterations=     8 aa      1.99740         1.06855         1.58736    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59881354     iterations=    19 aa     -1.15405        0.126030E-01     1.82117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33317513     iterations=     8 aa    -0.619314         2.10658        -1.26830    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45608518     iterations=    17 aa    -0.125837        -1.04288        -1.47973    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19631787     iterations=    13 aa     -1.67850        0.558115         2.39619    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45608518     iterations=    14 aa      1.02406       -0.144362         1.36716    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98181753     iterations=     8 aa    -0.553095         1.71904         1.34838    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.59881354     iterations=    13 aa      2.42631        0.128343         1.13882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60462102     iterations=     8 aa     -1.59965       -0.969001        0.788908E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33317513     iterations=    11 aa    -0.400392        -1.68590        -2.54203    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45608518     iterations=    13 aa     -2.31513        0.266842        0.831022    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33528423     iterations=     6 aa      2.29310        0.421560E-01     2.00024    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.61974807     iterations=    12 aa    -0.302783E-01     2.37337        0.885124    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.29152013     iterations=    11 aa    -0.135512       -0.157530        -2.51526    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.64999624     iterations=    16 aa     -2.19609       -0.274326       -0.815945    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59881354     iterations=    16 aa     -1.36137        -2.05941        -1.19935    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29017648     iterations=     9 aa     0.148838        0.885779         1.69378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29530471     iterations=    14 aa      1.56364         2.31441        0.198846    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23552404     iterations=     8 aa     -1.06949         1.26311        0.697922    
guidesymopt> BEST orientation guidesym value     -20.64999624     for aa     -2.196086704       -0.2743258308       -0.8159447330     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.1625642     RMS=    0.7532241082E-02
guidesymcheck> mean and sd:         0.4657388992        0.3896631484 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        1.6823624597        1.6823624597       -3.4384151022
      47        1.9597615947        1.9597615947       -3.5803909361
guidesymcheck> suggest replacing atom       47 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78940 E=     -119.6397147689 steps=  124 RMS= 0.75791E-02                               t=     4668.5
guidesymcheck> suggest replacing atom       63 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78941 E=     -119.1604938851 steps=   57 RMS= 0.69332E-02                               t=     4668.5
guidesymcheck> mean and sd:         0.4813939421        0.4113169217 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.8639652039        3.0883030626       -3.3805497525
      27        2.0025047049        2.3939827932       -3.4855338663
guidesymcheck> suggest replacing atom       27 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78942 E=     -119.6421841312 steps=  130 RMS= 0.55962E-02                               t=     4668.6
guidesymcheck> suggest replacing atom       59 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78943 E=     -118.0542300507 steps=   87 RMS= 0.77137E-02                               t=     4668.7
guidesymcheck> new minimum improves the energy from     -119.1625642     to     -119.6397148    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78944 E=    -119.562410014684     steps=   90 RMS= 0.79772E-02 Markov E=    -119.639714768941     t=     4668.7
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.03143155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58251280    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56423275     iterations=     9 aa    -0.886923        -1.73756        0.860555    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56423275     iterations=     6 aa      1.18600        -1.07310        -1.99617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50125167     iterations=    16 aa     0.764645        -2.20742       -0.371810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03571610     iterations=     6 aa     -1.50112        -1.10943        0.960962    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57171303     iterations=    12 aa      1.02840         1.95265        0.399937    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16833945     iterations=    11 aa     -2.46492       -0.912401        0.102445    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49715785     iterations=    20 aa      2.26009        0.251225        -1.12847    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.60165632     iterations=    19 aa    -0.885473        -1.03379        -2.74384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16210040     iterations=    11 aa     0.692221       -0.123610         1.83380    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16210040     iterations=     6 aa     0.672270       -0.159185         1.72703    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57171303     iterations=    12 aa     0.969391         1.98845        0.434458    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55849818     iterations=     7 aa     0.476930        0.859351        -2.70759    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.60331665     iterations=    14 aa     -2.32227        0.712485        -1.15467    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.60331665     iterations=    18 aa     0.654334        0.742622        0.123092    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60165632     iterations=    25 aa      1.04169        0.598651         2.31809    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38486463     iterations=    15 aa    -0.952335E-01     1.38719        0.380136    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.60165632     iterations=    14 aa      1.87818         2.07822        -1.38806    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.60165632     iterations=    14 aa     -1.52461         1.61673       -0.688245E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37715648     iterations=    10 aa    -0.783345E-01   -0.560753        0.779331    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57171303     iterations=    16 aa      1.49757         1.58424        0.928780E-01
guidesymopt> BEST orientation guidesym value     -20.60331665     for aa     0.6543344445        0.7426217771        0.1230920464     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.6397148     RMS=    0.7977203037E-02
guidesymcheck> mean and sd:         0.4977379529        0.3750185826 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       4        2.2076526738        2.2076526738       -3.1417368674
guidesymcheck> mean and sd:         0.4856123263        0.3304824585 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78945 E=    -118.352996963877     steps=  150 RMS= 0.65602E-02 Markov E=    -119.639714768941     t=     4668.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78946 E=    -119.074506315588     steps=   60 RMS= 0.62525E-02 Markov E=    -119.639714768941     t=     4668.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78947 E=    -119.489881297250     steps=   84 RMS= 0.72475E-02 Markov E=    -119.639714768941     t=     4668.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78948 E=    -119.052661379528     steps=   94 RMS= 0.76606E-02 Markov E=    -119.639714768941     t=     4669.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78949 E=    -119.642321216517     steps=   60 RMS= 0.43111E-02 Markov E=    -119.639714768941     t=     4669.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78950 E=    -119.608108762051     steps=   81 RMS= 0.73292E-02 Markov E=    -119.642321216517     t=     4669.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78951 E=    -119.638430389501     steps=  106 RMS= 0.79071E-02 Markov E=    -119.642321216517     t=     4669.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78952 E=    -119.025958189952     steps=   87 RMS= 0.69117E-02 Markov E=    -119.638430389501     t=     4669.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78953 E=    -118.397325346048     steps=  144 RMS= 0.74283E-02 Markov E=    -119.638430389501     t=     4669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78954 E=    -119.508799630090     steps=   90 RMS= 0.75995E-02 Markov E=    -119.638430389501     t=     4669.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78955 E=    -118.514839592441     steps=   92 RMS= 0.58266E-02 Markov E=    -119.638430389501     t=     4669.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78956 E=    -118.643530501891     steps=  116 RMS= 0.78306E-02 Markov E=    -119.638430389501     t=     4669.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78957 E=    -118.905226486608     steps=   72 RMS= 0.75409E-02 Markov E=    -119.638430389501     t=     4669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78958 E=    -119.185525078845     steps=   83 RMS= 0.71510E-02 Markov E=    -119.638430389501     t=     4669.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78959 E=    -119.684738706908     steps=   72 RMS= 0.69095E-02 Markov E=    -119.638430389501     t=     4669.6
guidesymopt> initial guidesym value for identity orientation=    -20.04904087    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80919803    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07698645     iterations=     9 aa     -2.30749        -1.02967        0.351588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17263534     iterations=    13 aa     0.137135        -2.23299         1.81301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47060550     iterations=    12 aa     -1.57036         1.63647        0.538234E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36598241     iterations=     8 aa    -0.377565E-01    -1.55993        0.228420    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10068205     iterations=     7 aa     0.641718        -1.67665         1.89453    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29722301     iterations=     6 aa     0.178321E-01   -0.231073       -0.973567    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.80919803     iterations=    12 aa     0.396448        0.796739        0.588911    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25835504     iterations=    15 aa     0.600451        -2.10774        -1.34034    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04909265     iterations=     8 aa    -0.368688         1.48652        -2.37440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51776555     iterations=    11 aa     -1.49635       -0.779151        -1.75234    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29722301     iterations=    11 aa    -0.241195E-02   -0.235423        -1.14728    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42945137     iterations=    22 aa      1.41477         2.14963        -1.70715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22141572     iterations=     8 aa    -0.916934         1.28686        0.340802    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03773502     iterations=     5 aa     0.475127        0.852883E-01    -2.12282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25835504     iterations=    11 aa    -0.555373        -2.49397        -1.79396    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51776555     iterations=    10 aa    -0.904619        -1.20277        -1.06396    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27525111     iterations=    12 aa     0.777756         1.54332         2.19987    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.80846105     iterations=     7 aa     -1.05966        0.142027         1.21932    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47060550     iterations=    13 aa     -2.14056        0.882851        0.485712    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51776555     iterations=    10 aa     0.993453         1.50672       -0.857587    
guidesymopt> BEST orientation guidesym value     -20.80919803     for aa      1.034055817        -2.373924111         1.124831678     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.6847387     RMS=    0.6909476352E-02
guidesymcheck> mean and sd:         0.4453756846        0.3381913223 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.9525691478        1.9525691478       -2.9248161705
guidesymcheck> mean and sd:         0.4822665611        0.4194442928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        2.4788287057        4.4313978535       -2.9248161705
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78960 E=    -118.793118745227     steps=  109 RMS= 0.79205E-02 Markov E=    -119.684738706908     t=     4669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78961 E=    -119.137176147190     steps=   85 RMS= 0.61349E-02 Markov E=    -119.684738706908     t=     4669.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78962 E=    -118.382269913499     steps=  135 RMS= 0.67316E-02 Markov E=    -119.684738706908     t=     4669.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78963 E=    -119.074320625654     steps=  117 RMS= 0.73103E-02 Markov E=    -119.684738706908     t=     4669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78964 E=    -118.168074262338     steps=   89 RMS= 0.76917E-02 Markov E=    -119.684738706908     t=     4669.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78965 E=    -119.123391868289     steps=  165 RMS= 0.77420E-02 Markov E=    -119.684738706908     t=     4670.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78966 E=    -118.726425534862     steps=  121 RMS= 0.65997E-02 Markov E=    -119.684738706908     t=     4670.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78967 E=    -119.897448088759     steps=  157 RMS= 0.76292E-02 Markov E=    -119.684738706908     t=     4670.2
guidesymopt> initial guidesym value for identity orientation=    -20.29463457    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37543362    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04748799     iterations=     7 aa    -0.143000         1.00099        0.715494E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.37543362     iterations=    10 aa      3.13091        0.354952       -0.166256    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08521779     iterations=     7 aa     0.191817       -0.680770         2.80147    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.62028742     iterations=    18 aa     -1.69749        0.264922         1.59149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04748799     iterations=    15 aa      1.39512        0.311705        -2.56542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09173237     iterations=    10 aa      2.05824       -0.150569       -0.117181    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16998814     iterations=    11 aa      1.06031        -1.97278       -0.907718    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.37543362     iterations=    14 aa    -0.397824E-01     3.03758       -0.367869E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.66439857     iterations=    17 aa      1.25472         2.30455        -1.15682    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36629918     iterations=    28 aa    -0.761844        -1.88441       -0.268579E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37543362     iterations=    16 aa     -2.53669        -1.91708        0.155538    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29379339     iterations=     9 aa     0.982930         1.10445        0.852699    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37543362     iterations=    10 aa     0.993933        -3.09181       -0.118033E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20284033     iterations=    19 aa     0.716490E-01    -1.73291        -1.85729    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65459062     iterations=    10 aa    -0.260998         2.35555       -0.772765    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69817346     iterations=    13 aa    -0.753794       -0.408533       -0.723628    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20284033     iterations=    12 aa      1.45273        0.685586E-01    0.668707    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68142096     iterations=    11 aa     0.313079         1.22022        0.739977    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15823978     iterations=     9 aa      1.12761       -0.875265        -1.21721    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20534818     iterations=     8 aa    -0.178250        0.289804       -0.558074    
guidesymopt> BEST orientation guidesym value     -20.69817346     for aa    -0.7537939177       -0.4085332768       -0.7236284077     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8974481     RMS=    0.7629186356E-02
guidesymcheck> mean and sd:         0.4835019517        0.3910424143 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      62        1.6903666715        1.6903666715       -3.7923908835
      59        2.0586462311        2.0586462311       -3.6894841669
guidesymcheck> suggest replacing atom       59 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78968 E=     -118.7082173543 steps=  115 RMS= 0.78986E-02                               t=     4670.3
guidesymcheck> suggest replacing atom       62 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78969 E=     -118.4894160417 steps=   54 RMS= 0.70256E-02                               t=     4670.3
guidesymcheck> mean and sd:         0.5295714217        0.4717263760 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      47        2.1118727433        2.4207173257       -3.6612056230
      63        2.6073893169        3.4253124825       -3.5649691937
guidesymcheck> suggest replacing atom       63 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78970 E=     -119.1281947750 steps=   88 RMS= 0.71582E-02                               t=     4670.4
guidesymcheck> suggest replacing atom       47 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78971 E=     -118.6346323317 steps=   65 RMS= 0.61823E-02                               t=     4670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78972 E=    -118.740644197938     steps=   74 RMS= 0.68335E-02 Markov E=    -119.897448088759     t=     4670.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78973 E=    -119.587965588346     steps=  111 RMS= 0.58452E-02 Markov E=    -119.897448088759     t=     4670.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78974 E=    -118.834583913870     steps=  136 RMS= 0.78294E-02 Markov E=    -119.897448088759     t=     4670.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78975 E=    -119.932620034951     steps=   67 RMS= 0.69498E-02 Markov E=    -119.897448088759     t=     4670.6
guidesymopt> initial guidesym value for identity orientation=    -20.27442406    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90850361    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.68400208     iterations=     7 aa     -2.06844       -0.128171        -1.08240    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65798923     iterations=     9 aa      1.53321       -0.855021        0.989071    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51807637     iterations=     8 aa    -0.125901         2.57526       -0.559060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22702663     iterations=    11 aa     0.622189E-01    -1.78387         2.20230    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04530559     iterations=    16 aa     -1.75885        -1.56180        -1.02066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48832487     iterations=    12 aa      1.54966       -0.956822        -2.94446    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65798923     iterations=    11 aa     -1.41483        0.726188         1.10949    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80248047     iterations=     9 aa    -0.565426        -2.27321        0.587438    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90850361     iterations=    13 aa     0.940803       -0.615687        0.465848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76659781     iterations=     9 aa      2.21680       -0.184379        0.746381    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76659781     iterations=    13 aa    -0.489485        0.910272       -0.631098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65798923     iterations=    11 aa      1.75741       -0.530056         1.29512    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80230472     iterations=    28 aa     0.985179        0.891672         2.83231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79547284     iterations=    23 aa    -0.391384       -0.996234        0.747762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35556892     iterations=     8 aa     -2.18330         2.09978        0.949099E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90850361     iterations=    14 aa     -2.09311        0.392221        0.806635    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76659781     iterations=    15 aa     0.598170        -2.11769       -0.654060    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79547284     iterations=    12 aa      1.60037         1.36051       -0.953205E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.76659781     iterations=    10 aa      2.28305        0.564293         1.08067    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76659781     iterations=    11 aa     -1.12001       -0.741716         2.33927    
guidesymopt> BEST orientation guidesym value     -20.90850361     for aa     -2.093111179        0.3922208057        0.8066345569     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9326200     RMS=    0.6949821951E-02
guidesymcheck> mean and sd:         0.4735715766        0.3501435874 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4909738351        0.4079788526 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.7789491154        1.8040305247       -3.8978279042
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78976 E=    -119.498895232680     steps=  126 RMS= 0.71894E-02 Markov E=    -119.932620034951     t=     4670.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78977 E=    -118.965910406836     steps=   84 RMS= 0.77590E-02 Markov E=    -119.932620034951     t=     4670.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78978 E=    -119.809844657590     steps=   80 RMS= 0.66888E-02 Markov E=    -119.932620034951     t=     4670.8
guidesymopt> initial guidesym value for identity orientation=    -20.18210269    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92402371    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34820421     iterations=     9 aa      1.55041        -2.87700       -0.248492E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19977255     iterations=    13 aa    -0.309850        0.230241         2.49584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42844842     iterations=    10 aa     -1.86333        0.857336       -0.673784E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23031687     iterations=    11 aa    -0.521861         1.59791        -1.18520    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.62083608     iterations=    14 aa     -1.68012         2.23149        -1.94474    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12187610     iterations=     8 aa    -0.342534        0.191884        0.747398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69024150     iterations=    26 aa     0.428433        -2.20290       -0.729580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58960735     iterations=     8 aa      1.57973         1.12430        -2.07895    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34820421     iterations=    11 aa     0.180410        0.473744E-01     2.89975    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25080930     iterations=    14 aa      1.39681        -2.33591        -1.05080    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44082026     iterations=     8 aa    -0.633108         1.09137         1.52558    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23264065     iterations=    18 aa      1.24696        0.669457        0.356195    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42844842     iterations=    11 aa      1.08531       -0.173852        0.392048    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78911890     iterations=    12 aa      1.56133         1.58758       -0.825090E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41346257     iterations=    21 aa     -1.24520        -1.23862        -1.44266    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58960735     iterations=     9 aa      2.12004        0.785085         2.06140    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58960735     iterations=    10 aa     -1.88930       -0.375602         2.05811    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69024150     iterations=    22 aa    -0.467402        0.898447       -0.651608    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41346257     iterations=    12 aa     -1.93790        0.341523         1.83219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.78911890     iterations=    12 aa     0.664735        -1.00312         2.34305    
guidesymopt> BEST orientation guidesym value     -20.92402371     for aa      1.533110540        -2.252742540         1.241985004     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.8098447     RMS=    0.6688836874E-02
guidesymcheck> mean and sd:         0.4286103232        0.3559069937 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.7376498752        1.7376498752       -3.8825542155
      14        1.7733660715        1.7733660715       -2.6595314067
guidesymcheck> suggest replacing atom       14 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78979 E=     -119.8733514329 steps=   98 RMS= 0.54249E-02                               t=     4670.9
guidesymcheck> suggest replacing atom       47 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78980 E=     -119.6693201344 steps=   88 RMS= 0.50075E-02                               t=     4671.0
guidesymcheck> mean and sd:         0.4643238021        0.4373894091 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.8071306409        2.1261770517       -3.6148298989
      47        2.6485017255        4.3861516007       -2.2643478018
guidesymcheck> suggest replacing atom       47 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78981 E=     -119.5988460910 steps=  121 RMS= 0.61091E-02                               t=     4671.0
guidesymcheck> suggest replacing atom       63 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78982 E=     -119.7981191732 steps=   46 RMS= 0.78098E-02                               t=     4671.1
guidesymcheck> new minimum improves the energy from     -119.8098447     to     -119.8733514    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78983 E=    -118.377869981008     steps=   86 RMS= 0.70179E-02 Markov E=    -119.873351432942     t=     4671.1
guidesymopt> initial guidesym value for identity orientation=    -20.13540385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26915325    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87059165     iterations=     8 aa     -2.10980       -0.792430       -0.488060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41198185     iterations=     9 aa      1.53787       -0.937739         1.06340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50418338     iterations=    31 aa      1.26004         1.90177        0.397679E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21609052     iterations=    11 aa    -0.499937        -2.57876        -1.61503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98435830     iterations=    18 aa    -0.242821         1.61111        0.894404    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24456082     iterations=     9 aa     -2.34856        -1.38657       -0.205012    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79386001     iterations=    27 aa     -1.00530       -0.921934         2.73937    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15330423     iterations=    15 aa    -0.983484        0.854362       -0.127341    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24456082     iterations=    11 aa     -1.58296         2.81535       -0.662379    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49729481     iterations=     9 aa     0.535526       -0.830696       -0.666993    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.87059165     iterations=     9 aa     0.137326E-01     1.02046         1.38708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41198185     iterations=    11 aa      1.60226       -0.863923         1.13809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.26471635     iterations=    27 aa     -1.02636         1.91351       -0.952923    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.87059165     iterations=    29 aa     -1.51003         2.66166        -1.47650    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.87059165     iterations=    14 aa    -0.674817         1.05389         2.41865    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41198185     iterations=    24 aa     0.484204E-01    -1.69768       -0.411679    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44297103     iterations=    11 aa      1.04799         1.34178         1.34294    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51508076     iterations=    15 aa     -2.16256       -0.776199         1.34454    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15330423     iterations=     7 aa    -0.189860         1.41779        -1.34342    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10025326     iterations=     6 aa     -1.48484        0.286425        0.507317    
guidesymopt> BEST orientation guidesym value     -20.87059165     for aa     -1.510027233         2.661661929        -1.476500131     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8733514     RMS=    0.7017904394E-02
guidesymcheck> mean and sd:         0.4361890663        0.3833848934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7386080621        1.7386080621       -3.6958367439
guidesymcheck> mean and sd:         0.4430536784        0.3892662652 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78984 E=    -119.869769429213     steps=   83 RMS= 0.73954E-02 Markov E=    -119.873351432942     t=     4671.2
guidesymopt> initial guidesym value for identity orientation=    -20.18491271    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72492327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86333987     iterations=    19 aa     0.548497        -2.24753       -0.581982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24355706     iterations=    11 aa    -0.587684E-01   -0.208150E-01    -1.38029    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86333987     iterations=    12 aa     0.716317         1.01762        -2.55337    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76960030     iterations=    13 aa    -0.806260        -2.10924        0.458604    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76960030     iterations=    16 aa      1.02820       -0.396804E-01    -1.51757    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24355706     iterations=    23 aa     0.117543        -3.18723       -0.500379E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48276756     iterations=    12 aa     0.320930         1.54387       -0.989005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26983549     iterations=     8 aa      1.75283       -0.767731       -0.234048    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24355706     iterations=    11 aa     0.380204E-01   -0.600829E-01     2.20775    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76960030     iterations=    15 aa     0.631471        0.673683        0.605067E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.86333987     iterations=    14 aa    -0.908190        0.230897        0.988379    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96964904     iterations=    15 aa     -1.32047        -2.48670       -0.393841    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86333987     iterations=    14 aa    -0.518190        0.736369       -0.329992    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.72492327     iterations=    14 aa    -0.378222       -0.827889        0.368066    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18557439     iterations=    16 aa      1.08565        -1.25385       -0.591604    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48276756     iterations=    10 aa      1.32609         1.28356        -1.86916    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76960030     iterations=     8 aa    -0.991095        0.989131         2.81481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76960030     iterations=    18 aa      1.16462        -2.31075         1.22258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50742388     iterations=    15 aa     -2.30450        0.275148        -1.30088    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55025118     iterations=     8 aa     -1.51052        0.584609       -0.641763    
guidesymopt> BEST orientation guidesym value     -20.86333987     for aa    -0.5181901292        0.7363689461       -0.3299917741     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8697694     RMS=    0.7395362629E-02
guidesymcheck> mean and sd:         0.5024954420        0.4058186877 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        1.7565062221        1.7565062221       -3.3574911286
guidesymcheck> mean and sd:         0.4611997186        0.3380305653 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.6309552308        1.6565140968       -3.5460335278
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78985 E=    -119.772000386162     steps=   91 RMS= 0.78997E-02 Markov E=    -119.869769429213     t=     4671.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78986 E=    -119.620247715498     steps=  161 RMS= 0.79861E-02 Markov E=    -119.869769429213     t=     4671.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78987 E=    -119.975678006471     steps=  163 RMS= 0.64174E-02 Markov E=    -119.869769429213     t=     4671.5
guidesymopt> initial guidesym value for identity orientation=    -19.88680922    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31181472    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.23479296     iterations=     9 aa     -1.34093        -1.74964        0.142934    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83925034     iterations=    17 aa      2.22324        0.749292        0.172247    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.45509573     iterations=     9 aa     -1.55874        -1.70403        -1.03187    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23201020     iterations=    20 aa      1.14983        0.155879         1.45130    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23479296     iterations=    17 aa     0.651657        0.678712        0.309184E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.90808281     iterations=    12 aa    -0.316369E-01   -0.257638E-01    -1.37472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.77380861     iterations=     8 aa      1.27918       -0.867674        -1.67704    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23479296     iterations=     9 aa    -0.441958         1.08793         2.12411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98136195     iterations=    15 aa     0.452113        -1.50045        0.153602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23201020     iterations=     8 aa     0.142263        -1.14180        -1.39228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.69480669     iterations=    10 aa     0.197561        0.708632       -0.746122    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.77380861     iterations=    10 aa     -1.12164        -1.50309        0.719764    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21742313     iterations=     9 aa      1.03628       -0.542350E-01     1.22480    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92322100     iterations=     7 aa     -1.53735       -0.167610        0.840561E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23479296     iterations=    14 aa    -0.440994         1.08794         2.12278    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90808281     iterations=    18 aa     -3.14730        0.586140E-01    0.583127E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.21742313     iterations=    24 aa    -0.389879        -1.14618        -2.12994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90838649     iterations=     7 aa     -1.40012         1.40251        -1.06166    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23479296     iterations=    23 aa     0.714591        0.613471       -0.147302    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90808281     iterations=    11 aa    -0.178143E-02   -0.377671E-01    0.305533    
guidesymopt> BEST orientation guidesym value     -20.31181472     for aa     -1.243346060        0.4122381704        -2.206785205     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -119.9756780     RMS=    0.6417393433E-02
guidesymcheck> mean and sd:         0.5339954665        0.4343948513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.6678856918        2.6678856918       -3.3718863437
guidesymcheck> mean and sd:         0.5025123327        0.3411277095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78988 E=    -119.080480462759     steps=  166 RMS= 0.69611E-02 Markov E=    -119.975678006471     t=     4671.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78989 E=    -119.294983364726     steps=  103 RMS= 0.43643E-02 Markov E=    -119.975678006471     t=     4671.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78990 E=    -118.636805161738     steps=  127 RMS= 0.69791E-02 Markov E=    -119.975678006471     t=     4671.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78991 E=    -119.776370089060     steps=  141 RMS= 0.61670E-02 Markov E=    -119.975678006471     t=     4671.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78992 E=    -119.430719923511     steps=   66 RMS= 0.63032E-02 Markov E=    -119.975678006471     t=     4671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78993 E=    -119.473797888546     steps=   90 RMS= 0.72233E-02 Markov E=    -119.975678006471     t=     4671.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78994 E=    -119.052041325888     steps=   94 RMS= 0.57551E-02 Markov E=    -119.975678006471     t=     4672.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78995 E=    -120.329218877927     steps=  128 RMS= 0.61651E-02 Markov E=    -119.975678006471     t=     4672.1
guidesymopt> initial guidesym value for identity orientation=    -20.02768708    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42261014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25240904     iterations=     8 aa     0.488727         1.50231       -0.803973    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.90173639     iterations=    11 aa    -0.519734        -1.43154        0.777737E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16761165     iterations=     8 aa     -1.79214        -1.13396       -0.968711    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88889479     iterations=    15 aa     -1.47593       -0.117732        0.876964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16761165     iterations=    10 aa    -0.583283        -1.89298       -0.804900E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.95512724     iterations=    11 aa     -2.69816       -0.387473E-01   -0.852629E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.52601254     iterations=    17 aa     -1.16839        -1.26607         1.01112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16761165     iterations=    11 aa     0.171130         1.15041        0.157987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42509151     iterations=    11 aa     -2.38991       -0.183944E-01   -0.946195    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17899526     iterations=    14 aa    -0.259913         2.29059        -1.20004    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.74142107     iterations=    11 aa     0.735461         1.53261        0.244919    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25240904     iterations=    17 aa     -1.36548        -1.26524        -1.51059    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41842341     iterations=    14 aa      2.41815       -0.752498        -1.01907    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42261014     iterations=    23 aa     0.155585        -2.29293       -0.637212    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.52601254     iterations=     8 aa      1.46154       -0.617702       -0.886299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44433675     iterations=    11 aa      2.28174        0.248179       -0.905304    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.52601254     iterations=     6 aa    -0.469088        -1.89801         1.70887    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29853699     iterations=    10 aa     0.393653        -1.21438        -1.01831    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42261014     iterations=     9 aa    -0.981668        0.194720         1.32080    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.41842341     iterations=     7 aa     -1.97506         2.06342         1.31694    
guidesymopt> BEST orientation guidesym value     -20.52601254     for aa      1.461537821       -0.6177018552       -0.8862992923     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3292189     RMS=    0.6165116540E-02
guidesymcheck> mean and sd:         0.5286537261        0.5464367093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.4799679990        2.4799679990       -3.2722410062
guidesymcheck> mean and sd:         0.5164428696        0.5366823715 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       8        2.4027005421        4.3624635111       -3.6923999123
      59        2.6404386510        5.1204066500       -3.2722410062
guidesymcheck> suggest replacing atom       59 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78996 E=     -119.6334696024 steps=   68 RMS= 0.61877E-02                               t=     4672.1
guidesymcheck> suggest replacing atom        8 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      78997 E=     -118.8958409499 steps=   87 RMS= 0.43113E-02                               t=     4672.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78998 E=    -118.600082202093     steps=   89 RMS= 0.79546E-02 Markov E=    -120.329218877927     t=     4672.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      78999 E=    -119.137016857330     steps=  145 RMS= 0.55651E-02 Markov E=    -120.329218877927     t=     4672.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79000 E=    -120.008290989951     steps=  105 RMS= 0.74893E-02 Markov E=    -120.329218877927     t=     4672.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79001 E=    -119.963147471623     steps=   74 RMS= 0.70766E-02 Markov E=    -120.329218877927     t=     4672.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79002 E=    -120.339328205146     steps=   88 RMS= 0.52957E-02 Markov E=    -120.329218877927     t=     4672.5
guidesymopt> initial guidesym value for identity orientation=    -20.02577182    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45066424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26490492     iterations=    11 aa     0.356187       -0.724532       -0.695385    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65422492     iterations=     8 aa    -0.404084       -0.491249         2.04956    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03387682     iterations=     7 aa      1.18852        0.394265        -2.95930    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09001251     iterations=    11 aa     0.134166        0.246934E-01    -2.66878    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34475243     iterations=     9 aa     0.834816        0.485346       -0.736003    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25804106     iterations=    15 aa      1.06306        0.200615         1.70116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31290316     iterations=    15 aa     -1.74783        0.799008        0.363315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92449314     iterations=    11 aa      2.26832        0.391197       -0.214157    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51706985     iterations=     7 aa      1.08801        -1.47051        -1.66270    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45066424     iterations=    10 aa     0.727411         2.11363        0.284679    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42374901     iterations=     8 aa      2.31977         1.25675         1.36855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95372135     iterations=     8 aa     0.316928        -2.14147        -1.41265    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27781105     iterations=    15 aa     0.701239         1.41345        -1.02274    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27781105     iterations=     9 aa    -0.602520         1.37448        0.376561    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42374901     iterations=     8 aa    -0.977802E-01     1.01942        -1.06928    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42374901     iterations=    14 aa     -1.16815       -0.693685         2.54940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14762404     iterations=     8 aa    -0.452791         1.15789         1.19156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37255068     iterations=    11 aa     0.973055       -0.782919        -2.07344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42374901     iterations=    19 aa      2.40407        0.575583         1.17755    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09001251     iterations=    13 aa    -0.124999        0.446600E-01     2.55848    
guidesymopt> BEST orientation guidesym value     -20.51706985     for aa      1.088011765        -1.470509922        -1.662702849     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3393282     RMS=    0.5295682616E-02
guidesymcheck> mean and sd:         0.5235901114        0.5399288226 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.6865911534        2.6865911534       -3.3910707157
guidesymcheck> mean and sd:         0.4934549441        0.5383316576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        3.2654094426        5.9520005960       -3.3910707157
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79003 E=    -120.222056417674     steps=  149 RMS= 0.61259E-02 Markov E=    -120.339328205146     t=     4672.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79004 E=    -120.350085118400     steps=   61 RMS= 0.73401E-02 Markov E=    -120.339328205146     t=     4672.6
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.23818091    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26070731    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26070731     iterations=    11 aa      1.54526         2.76672       -0.559249E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.51091452     iterations=    13 aa     -1.45046        -1.58711        0.388870    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51193077     iterations=     6 aa     -2.21530        -1.21259         1.50579    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58653400     iterations=    11 aa     -2.90111        -1.07104        -1.53999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48364622     iterations=     8 aa     -1.16549        0.414419        -1.87264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34914117     iterations=    15 aa     -1.86386        0.617614       -0.275204    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08866511     iterations=     9 aa     -2.29511        -1.54319        0.656023    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58653400     iterations=    16 aa    -0.289108        -2.30694       -0.896920    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51193077     iterations=     7 aa    -0.814865         1.90165       -0.360367    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44507213     iterations=    11 aa     0.754929        -2.40488         1.21209    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58653400     iterations=    14 aa    -0.809005        0.558979        0.500367    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51091452     iterations=    13 aa     -2.19446        0.440750       -0.801267    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46148846     iterations=    12 aa      1.16266       -0.377528        -2.25239    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51193077     iterations=     6 aa     0.400681        -1.03529       -0.585453    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27817970     iterations=    12 aa     0.875327       -0.728427       -0.294720    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11994571     iterations=     8 aa      1.87268       -0.923132         2.23893    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41011748     iterations=    16 aa      2.06785        0.624664       -0.681290    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.64674783     iterations=    17 aa     -1.37856         1.10861        -1.33433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48364622     iterations=    12 aa    -0.501512       -0.936151        0.676582    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51091452     iterations=     9 aa     0.547425        -2.47076         1.35423    
guidesymopt> BEST orientation guidesym value     -20.64674783     for aa     -1.378556942         1.108608967        -1.334326198     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3500851     RMS=    0.7340074862E-02
guidesymcheck> mean and sd:         0.5029643255        0.6202717874 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        3.9400304317        3.9400304317       -3.3550423834
guidesymcheck> mean and sd:         0.5048178322        0.5680440331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.9686550311        6.9086854628       -3.3550423834
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79005 E=    -119.358744494186     steps=  120 RMS= 0.71502E-02 Markov E=    -120.350085118400     t=     4672.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79006 E=    -120.226894873661     steps=   96 RMS= 0.62720E-02 Markov E=    -120.350085118400     t=     4672.8
guidesymopt> initial guidesym value for identity orientation=    -20.16968208    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68049080    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61431286     iterations=    14 aa    -0.140545         2.23693         1.09480    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68049080     iterations=    10 aa    -0.234970        -1.13251        -1.52357    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51733755     iterations=    14 aa    -0.661976        -2.16072        0.903457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36783269     iterations=    18 aa      1.01965       -0.347393        -2.19915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.86153674     iterations=    13 aa     0.742759         2.87728       -0.778140    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08675098     iterations=     8 aa      2.63247        0.379359       -0.118913    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07242071     iterations=    13 aa      1.84098        0.916291         1.10537    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17357421     iterations=    13 aa     -1.21676        0.341004         1.47552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24705332     iterations=    14 aa      2.00904        -2.43098       -0.890002E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61431286     iterations=    11 aa    -0.996648       -0.495966       -0.454112    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61431286     iterations=     9 aa    -0.928437       -0.600508       -0.252957    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61431286     iterations=    19 aa     0.212314        -1.27978         1.79819    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01419706     iterations=    16 aa     -2.09079       -0.608694        0.826808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99505131     iterations=     9 aa     0.372790        -1.68543        0.492064    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.68049080     iterations=    16 aa    -0.846620        -1.06955        -2.31968    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.75621647     iterations=     7 aa      1.14635         2.13605         1.00350    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17357421     iterations=    18 aa    -0.438468         1.04640       -0.111482    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25497798     iterations=    11 aa      2.36627       -0.960396       -0.916850    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05788734     iterations=    12 aa    -0.684454         1.49750        0.653496    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24705332     iterations=     7 aa    -0.842586E-02   -0.599693E-01     1.01514    
guidesymopt> BEST orientation guidesym value     -20.68049080     for aa     -2.236919915        -1.484550494         1.523389018     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2268949     RMS=    0.6271994262E-02
guidesymcheck> mean and sd:         0.4406712612        0.3140239279 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.3925125501        1.3925125501       -3.7463905635
guidesymcheck> mean and sd:         0.4436557247        0.3383102521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.0732872578        3.4657998079       -3.7463905635
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79007 E=    -119.972389064114     steps=   99 RMS= 0.60660E-02 Markov E=    -120.226894873661     t=     4672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79008 E=    -118.935534743732     steps=   77 RMS= 0.56791E-02 Markov E=    -120.226894873661     t=     4672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79009 E=    -118.831732853464     steps=   61 RMS= 0.59289E-02 Markov E=    -120.226894873661     t=     4672.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79010 E=    -119.844358531318     steps=  116 RMS= 0.70121E-02 Markov E=    -120.226894873661     t=     4673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79011 E=    -120.227133863809     steps=   87 RMS= 0.79252E-02 Markov E=    -120.226894873661     t=     4673.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79012 E=    -119.575507826964     steps=   77 RMS= 0.77061E-02 Markov E=    -120.227133863809     t=     4673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79013 E=    -118.710203922090     steps=   91 RMS= 0.73164E-02 Markov E=    -120.227133863809     t=     4673.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79014 E=    -119.327459386449     steps=  117 RMS= 0.47553E-02 Markov E=    -120.227133863809     t=     4673.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79015 E=    -119.873168131229     steps=  127 RMS= 0.49096E-02 Markov E=    -120.227133863809     t=     4673.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79016 E=    -119.889660308072     steps=   81 RMS= 0.65848E-02 Markov E=    -120.227133863809     t=     4673.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79017 E=    -120.074799193222     steps=   92 RMS= 0.75128E-02 Markov E=    -120.227133863809     t=     4673.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79018 E=    -118.480440871858     steps=  119 RMS= 0.66154E-02 Markov E=    -120.227133863809     t=     4673.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79019 E=    -119.939790639672     steps=   78 RMS= 0.79958E-02 Markov E=    -120.227133863809     t=     4673.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79020 E=    -118.888465033215     steps=  116 RMS= 0.78071E-02 Markov E=    -120.227133863809     t=     4673.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79021 E=    -119.338265283573     steps=  119 RMS= 0.79052E-02 Markov E=    -120.227133863809     t=     4673.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79022 E=    -119.214429135541     steps=   91 RMS= 0.70962E-02 Markov E=    -120.227133863809     t=     4673.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79023 E=    -119.552371867121     steps=   89 RMS= 0.52467E-02 Markov E=    -120.227133863809     t=     4673.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79024 E=    -118.914771554758     steps=   80 RMS= 0.48321E-02 Markov E=    -120.227133863809     t=     4673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79025 E=    -120.227388736803     steps=   59 RMS= 0.52091E-02 Markov E=    -120.227133863809     t=     4673.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79026 E=    -119.454295482444     steps=   66 RMS= 0.65079E-02 Markov E=    -120.227388736803     t=     4673.8
guidesymopt> initial guidesym value for identity orientation=    -20.01860906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.34042181    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.78052681     iterations=    10 aa     0.448578        0.617906         2.38217    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.46330920     iterations=    23 aa      1.13669        -1.89333       -0.165995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14965029     iterations=    16 aa     -1.34880         1.29484       -0.854611    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52738290     iterations=     8 aa     -1.02265         2.22842         1.43362    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.33596704     iterations=    23 aa     -1.73504         1.22394        0.444368    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14965029     iterations=    12 aa     0.861356         1.43750         1.93314    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46330920     iterations=    23 aa      1.56637        -1.55281        0.111833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.78052681     iterations=     9 aa     -1.32230        -2.59479        0.867649    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36854705     iterations=    10 aa     -1.19605        0.689551E-01     1.24539    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34042181     iterations=    13 aa     0.436528       -0.959418       -0.491072    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01169763     iterations=    11 aa      1.17815         1.17571        -1.13376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89024156     iterations=     7 aa    -0.664277        -1.32981       -0.814439E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32131758     iterations=     9 aa     -2.33157         1.36730        -1.25669    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24735027     iterations=     8 aa    -0.833640        0.846896        -2.62442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.01169763     iterations=     8 aa     -1.85765       -0.588133        -1.77644    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39135166     iterations=    13 aa     -2.26357        0.740557        0.500864    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.52738290     iterations=    11 aa    -0.576171         2.26665         1.27087    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26968770     iterations=    19 aa     0.854855        -1.07402        -2.48004    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33596704     iterations=    18 aa     0.489830       -0.930344       -0.184911    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34042181     iterations=     6 aa     0.953270       -0.483390        0.731562    
guidesymopt> BEST orientation guidesym value     -20.52738290     for aa     -1.022645894         2.228422419         1.433615778     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.4542955     RMS=    0.6507889694E-02
guidesymcheck> mean and sd:         0.4456998655        0.3844719788 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.7317447699        2.7317447699       -3.4567049915
guidesymcheck> mean and sd:         0.4354660418        0.3014834248 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79027 E=    -119.531083085951     steps=  110 RMS= 0.77919E-02 Markov E=    -119.454295482444     t=     4674.0
guidesymopt> initial guidesym value for identity orientation=    -19.87775009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39592051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.87922297     iterations=     6 aa     0.983243         1.40419        0.224610    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.39592051     iterations=    18 aa     -2.36044        0.470622        0.624151    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.48092858     iterations=    12 aa      1.31897         1.21106        -2.82080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90914644     iterations=    11 aa     0.999191        -1.33234        0.901740    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39592051     iterations=    13 aa     -2.29226        0.659118        0.546799    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.48092858     iterations=     6 aa      1.99327         1.45997         1.51698    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.90314018     iterations=    10 aa    -0.247640         1.49511        0.378080    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42728524     iterations=    10 aa    -0.127535        -2.35557       -0.805377    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.48092858     iterations=    10 aa     -1.59331        -2.06780        -1.64321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39592051     iterations=    18 aa     0.619359       -0.544453        0.211078    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.48092858     iterations=    14 aa      2.01605       -0.471109        0.603183    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.48092858     iterations=     9 aa     0.130845        -2.16506       -0.981250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39592051     iterations=    17 aa    -0.178429         2.40819       -0.649274    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.48092858     iterations=     8 aa    -0.978046        0.567446        0.328682    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39592051     iterations=    19 aa    -0.325807       -0.939132        -1.99985    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16719189     iterations=     9 aa     -1.01138        -1.95762        0.667141    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90314018     iterations=     9 aa    -0.160913        -1.63003       -0.414596E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18933560     iterations=    10 aa     0.436071        -2.41970        0.801370    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16048668     iterations=    12 aa     0.955974         1.36425         1.80713    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.48092858     iterations=    15 aa      1.40062        -1.45378       -0.119470    
guidesymopt> BEST orientation guidesym value     -20.48092858     for aa     -1.593307874        -2.067797023        -1.643211801     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.5310831     RMS=    0.7791937271E-02
guidesymcheck> mean and sd:         0.4704185067        0.3947605181 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      39        2.2795531953        2.2795531953       -3.6244324001
guidesymcheck> mean and sd:         0.4594679021        0.3153774270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79028 E=    -119.229807735364     steps=  168 RMS= 0.62384E-02 Markov E=    -119.531083085951     t=     4674.1
guidesymopt> initial guidesym value for identity orientation=    -20.05264799    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09267006    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.14211844     iterations=    21 aa     0.581735       -0.931691         1.99392    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.14211844     iterations=    13 aa    -0.320560E-01     2.30027        0.577740    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.08071639     iterations=    16 aa      2.66481         1.20824       -0.247338    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.23416450     iterations=    11 aa      1.88724        0.509135        -2.02959    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.14211844     iterations=    16 aa     0.970906         2.01430        0.852820E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.34079866     iterations=    17 aa    -0.279830         1.34733        -1.27754    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.06926242     iterations=    13 aa      1.30342         1.23245         1.01525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23416450     iterations=     9 aa     -1.28719        -1.25301        -1.25571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32339489     iterations=    11 aa      1.02106       -0.522696        -1.94528    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.00587390     iterations=     9 aa     0.641835        -1.58761        -1.47138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09855847     iterations=    10 aa      1.09409        0.764375E-01    0.107250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32339489     iterations=    12 aa      1.31529        -2.37987         1.39981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23416450     iterations=    10 aa     0.109930         1.50687       -0.181958    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32339489     iterations=     9 aa     -1.63433        -1.45987        0.150655    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90944882     iterations=     7 aa      2.19183        0.975969E-03    0.191993    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14211844     iterations=    18 aa      2.41725        0.274288       -0.950536    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.38535136     iterations=    16 aa     0.634696         2.43329        -1.10812    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.36493414     iterations=    16 aa      1.24662        -1.53584       -0.256099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23416450     iterations=     9 aa     -1.94709        0.314082         2.05774    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33573097     iterations=     9 aa     0.732703        -2.08757       -0.433709    
guidesymopt> BEST orientation guidesym value     -20.38535136     for aa     0.6346955577         2.433290685        -1.108122888     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.2298077     RMS=    0.6238444033E-02
guidesymcheck> mean and sd:         0.4971682940        0.3410143601 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.7255435423        1.7255435423       -3.3360671027
guidesymcheck> mean and sd:         0.4975152954        0.3404626540 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79029 E=    -119.869797408474     steps=   81 RMS= 0.57742E-02 Markov E=    -119.229807735364     t=     4674.2
guidesymopt> initial guidesym value for identity orientation=    -20.07298812    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67237782    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.67237782     iterations=    12 aa     -1.59437         1.50547        0.145798    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67237782     iterations=    10 aa     -2.32161        -1.29244         1.34935    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16124057     iterations=     8 aa    -0.663433       -0.456119       -0.102409E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07695526     iterations=     8 aa     0.616449        0.443345       -0.569444    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98587642     iterations=    17 aa      1.11881        -1.29537       -0.858744    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12514615     iterations=    14 aa     -2.58371         1.57698        0.755184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08243515     iterations=     8 aa      1.28189        -1.09505        -1.37055    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01948158     iterations=    14 aa     0.415168        0.349814       -0.798645    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16124057     iterations=     7 aa     0.344070         2.46050        0.776448    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96555190     iterations=    11 aa     -1.34933       -0.172169        0.600151    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15264771     iterations=     7 aa      1.37769       -0.615603         2.77825    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99406495     iterations=     8 aa    -0.629954        0.855385        -2.29224    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.15264771     iterations=    12 aa     0.475189        -1.01588         1.57720    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01233835     iterations=     8 aa     0.780324        0.842550E-01    -1.02010    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.67237782     iterations=    11 aa    -0.303842         2.23727       -0.608634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25882814     iterations=    15 aa     -1.21094       -0.958935E-01     1.63826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16124057     iterations=    18 aa    -0.167360       -0.871103         1.45509    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01233835     iterations=    13 aa     -1.74598        -1.63927        0.103348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08243515     iterations=    15 aa     0.376907         1.81654         1.82895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12514615     iterations=    10 aa    -0.385236       -0.320163       -0.733734    
guidesymopt> BEST orientation guidesym value     -20.67237782     for aa     0.9517707400       -0.3137045189         1.044341170     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.8697974     RMS=    0.5774243711E-02
guidesymcheck> mean and sd:         0.4609289723        0.3383426748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.5748088741        1.5748088741       -3.4846319426
guidesymcheck> mean and sd:         0.4443562528        0.3515827626 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.0764392876        3.0463601922       -3.5056480914
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79030 E=    -118.810686015912     steps=  155 RMS= 0.68301E-02 Markov E=    -119.869797408474     t=     4674.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79031 E=    -119.985694036374     steps=  110 RMS= 0.66333E-02 Markov E=    -119.869797408474     t=     4674.3
guidesymopt> initial guidesym value for identity orientation=    -19.91705713    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41375645    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32238036     iterations=    13 aa     0.616046       -0.780156       -0.169975E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85952414     iterations=     8 aa     -2.30505        -1.36212        0.459350    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17513781     iterations=     9 aa     0.270961         2.23507        -1.71056    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20415611     iterations=    30 aa      2.57812        0.983010       -0.322449    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.47732050     iterations=    12 aa     0.927538        0.826659        -2.90135    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25664938     iterations=    22 aa    -0.465360        -2.19524        0.865045    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.86594822     iterations=    10 aa     0.758624        -1.38844         1.68070    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.20415611     iterations=     9 aa    -0.536037        0.177540        -2.44567    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.47732050     iterations=     7 aa    -0.947213       -0.203100         1.95796    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12332407     iterations=     7 aa    -0.146122       -0.486084E-01     1.28046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25664938     iterations=     8 aa      2.15455        -1.98956         1.62043    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.47732050     iterations=    18 aa    -0.954161       -0.265675         2.06807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17513781     iterations=     8 aa     -1.27037         1.35115       -0.619820    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20210664     iterations=     8 aa      1.00814        0.142238         2.04131    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25664938     iterations=    20 aa     0.994241        0.317868       -0.549513    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15819117     iterations=    11 aa     0.382717         2.09376       -0.854284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81852249     iterations=    11 aa      1.13897         1.35489        -1.86723    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25664938     iterations=    13 aa    -0.406789        -2.21708        0.894170    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.96725759     iterations=     9 aa     0.274712         1.78984         1.12335    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12332407     iterations=    11 aa    -0.104900        0.105939       -0.938467    
guidesymopt> BEST orientation guidesym value     -20.47732050     for aa     0.9275375282        0.8266587633        -2.901353762     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9856940     RMS=    0.6633260705E-02
guidesymcheck> mean and sd:         0.5016065874        0.3647259873 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4818082516        0.3453875706 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79032 E=    -119.872112677991     steps=   98 RMS= 0.74683E-02 Markov E=    -119.985694036374     t=     4674.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79033 E=    -119.743537430883     steps=   80 RMS= 0.72694E-02 Markov E=    -119.985694036374     t=     4674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79034 E=    -119.869731686302     steps=  100 RMS= 0.65721E-02 Markov E=    -119.985694036374     t=     4674.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79035 E=    -118.791342084656     steps=   74 RMS= 0.79060E-02 Markov E=    -119.985694036374     t=     4674.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79036 E=    -119.113400372478     steps=  168 RMS= 0.56245E-02 Markov E=    -119.985694036374     t=     4674.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79037 E=    -119.577464859619     steps=   86 RMS= 0.77085E-02 Markov E=    -119.985694036374     t=     4674.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79038 E=    -120.025357638047     steps=  112 RMS= 0.59775E-02 Markov E=    -119.985694036374     t=     4674.8
guidesymopt> initial guidesym value for identity orientation=    -20.20004690    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78037921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28320444     iterations=    10 aa     0.990118        -1.33760        0.613329    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45138646     iterations=     9 aa     0.949989        0.449161       -0.280052    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.78037921     iterations=    14 aa     0.801213         1.07171        -2.46208    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78037921     iterations=    12 aa     0.110370         1.08968        -1.52503    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28320444     iterations=    23 aa     0.499925         1.49906       -0.886445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24625471     iterations=     6 aa    -0.659550E-01   -0.172829E-02    0.375966    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51027355     iterations=    12 aa     0.752288       -0.918222E-01    -1.12867    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72509894     iterations=    14 aa    -0.297486        0.757489       -0.642822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19490726     iterations=    12 aa    -0.662748        -1.64838       -0.697429    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51027355     iterations=     9 aa     -1.83620         2.10215        -1.01224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68774417     iterations=     8 aa      1.59101         1.51203        0.194145    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78037921     iterations=    12 aa     -2.36693        -1.64685        -1.52550    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10686677     iterations=    13 aa    -0.537383        -1.65138        0.528707    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36843510     iterations=    11 aa     0.842919        0.562752       -0.758231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51989418     iterations=    20 aa      1.13823         1.21357         2.93125    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24625471     iterations=    18 aa     0.350762         3.12355        0.102988    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78037921     iterations=    17 aa     -2.74247        -1.30871        -1.55282    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10686677     iterations=     9 aa     -1.02701         1.49731         1.99161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45138646     iterations=     9 aa      1.51025        -2.25669         1.56730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10686677     iterations=    12 aa    -0.513967        -1.66135        0.550085    
guidesymopt> BEST orientation guidesym value     -20.78037921     for aa     -2.366934278        -1.646850499        -1.525502326     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.0253576     RMS=    0.5977528573E-02
guidesymcheck> mean and sd:         0.4855744798        0.3689364095 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6056679966        1.6056679966       -2.7478683887
guidesymcheck> mean and sd:         0.4943793397        0.3661797840 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6544040683        2.7418985319       -3.5343525318
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79039 E=    -120.165649610455     steps=  116 RMS= 0.76102E-02 Markov E=    -120.025357638047     t=     4674.9
guidesymopt> initial guidesym value for identity orientation=    -20.03060541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84590818    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.31757907     iterations=    10 aa     0.348863        -1.02411       -0.605192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14034579     iterations=     8 aa      1.12544         1.76468         1.61497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14034579     iterations=     6 aa    -0.589416        -1.78928         2.23045    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84590818     iterations=    19 aa      1.91460        -1.03510        0.335529    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.84590818     iterations=    20 aa     0.862473        -2.01283       -0.434167    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31757907     iterations=     8 aa     -1.17544         1.71500       -0.766472E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96734549     iterations=    13 aa     0.420562        -1.72104        0.718118    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.98481333     iterations=     8 aa     -1.32272       -0.507667       -0.498584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99706903     iterations=    14 aa     0.968775        0.948279        0.709545    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19989725     iterations=    10 aa    -0.613893         1.14338        0.608487    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31917406     iterations=    10 aa     0.667916       -0.215033        -1.33878    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84590818     iterations=    19 aa     -1.09614       -0.862028         2.58280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60901060     iterations=     9 aa      1.40463        -2.41981        -1.53288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19426767     iterations=    16 aa     0.751591         2.11824         1.13174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26628197     iterations=     7 aa      2.66160        0.961533       -0.231711    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31917406     iterations=    22 aa     0.611420        0.215419       -0.874832E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.84590818     iterations=    12 aa     -1.01336        0.218826         1.05074    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31757907     iterations=    10 aa     -1.39290       -0.917215        -2.82623    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.14034579     iterations=    11 aa      1.32796         1.49609         1.42304    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95939834     iterations=    13 aa      1.55596        -1.40113         2.22601    
guidesymopt> BEST orientation guidesym value     -20.84590818     for aa     -1.013357584        0.2188263932         1.050735559     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1656496     RMS=    0.7610236590E-02
guidesymcheck> mean and sd:         0.4562770425        0.3844453825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6717657120        1.6717657120       -3.4638481609
guidesymcheck> mean and sd:         0.4429006369        0.3504861987 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79040 E=    -119.448834107975     steps=  155 RMS= 0.57729E-02 Markov E=    -120.165649610455     t=     4675.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79041 E=    -120.163526807854     steps=   71 RMS= 0.69738E-02 Markov E=    -120.165649610455     t=     4675.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79042 E=    -120.211420042144     steps=   50 RMS= 0.65341E-02 Markov E=    -120.163526807854     t=     4675.1
guidesymopt> initial guidesym value for identity orientation=    -20.08396844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86335773    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98722882     iterations=    16 aa    -0.357556        -1.65526        0.754590E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.57328946     iterations=    14 aa      2.09761        0.566906       -0.320790    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02980564     iterations=     7 aa      1.25506         1.24464        0.213251    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94570006     iterations=    19 aa     -1.05759         1.55425        0.810563    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25989101     iterations=     5 aa      2.10256       -0.622894         1.48314    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82797140     iterations=     8 aa      2.09618        0.664768         1.87188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19656178     iterations=    12 aa    -0.807144         1.30093        -1.36374    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28409045     iterations=    22 aa      1.25625       -0.564047       -0.643938    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98722882     iterations=    15 aa      1.21234        0.945242        -1.04515    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18463951     iterations=     7 aa      2.09831        0.665233       -0.941924    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38655536     iterations=    16 aa     0.860158       -0.675564        0.417269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19677226     iterations=    12 aa    -0.163741        0.421183        -2.75433    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30266390     iterations=     7 aa     0.526194        -2.83689        0.913436    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23646912     iterations=    12 aa      1.53233        -2.76515       -0.562011    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.86335773     iterations=    12 aa    -0.701506        0.706002       -0.188329E-02
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57328946     iterations=    19 aa      2.13870        0.432474       -0.394073    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30266390     iterations=    14 aa    -0.150391        0.850640         2.62823    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86335773     iterations=    12 aa      2.25855         1.12667         1.30128    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94121675     iterations=     6 aa     0.976504       -0.149021         2.92259    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96686151     iterations=    13 aa     -1.48723        0.802869         1.32791    
guidesymopt> BEST orientation guidesym value     -20.86335773     for aa    -0.7015063228        0.7060020652       -0.1883285854E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2114200     RMS=    0.6534093609E-02
guidesymcheck> mean and sd:         0.4477686450        0.3682964320 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.5989275021        1.5989275021       -3.3678257198
guidesymcheck> mean and sd:         0.4434261296        0.3525495293 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79043 E=    -119.553702020574     steps=  130 RMS= 0.78606E-02 Markov E=    -120.211420042144     t=     4675.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79044 E=    -119.766810584924     steps=   71 RMS= 0.60138E-02 Markov E=    -120.211420042144     t=     4675.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79045 E=    -119.018105797811     steps=  118 RMS= 0.74457E-02 Markov E=    -120.211420042144     t=     4675.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79046 E=    -118.654097063094     steps=  111 RMS= 0.71700E-02 Markov E=    -120.211420042144     t=     4675.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79047 E=    -119.200154348383     steps=  127 RMS= 0.73524E-02 Markov E=    -120.211420042144     t=     4675.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79048 E=    -119.032385374735     steps=  145 RMS= 0.79570E-02 Markov E=    -120.211420042144     t=     4675.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79049 E=    -119.519954236838     steps=   97 RMS= 0.67581E-02 Markov E=    -120.211420042144     t=     4675.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79050 E=    -120.120226030971     steps=  126 RMS= 0.57429E-02 Markov E=    -120.211420042144     t=     4675.7
guidesymopt> initial guidesym value for identity orientation=    -20.23613616    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56761787    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20893170     iterations=    14 aa     0.564429        -2.26566         1.77037    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12644801     iterations=     9 aa     -1.21912        0.783364       -0.901875    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46090504     iterations=    12 aa      1.73851         2.08004        -1.30040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46062451     iterations=     9 aa     -1.63660       -0.692605        0.608743    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13244471     iterations=    10 aa     -1.13995       -0.279459         1.85376    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.37933751     iterations=    14 aa     -1.00400       -0.668118        -2.30906    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32560828     iterations=    20 aa     -1.29102        0.166548        -1.50607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47683782     iterations=    27 aa     -3.38015        0.635161        0.291762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44995544     iterations=    11 aa     -2.37509       -0.388192         1.13483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26990661     iterations=    14 aa     -2.37333        0.297187        0.309029    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47683782     iterations=    10 aa    -0.349579        0.172712        -1.52050    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60062899     iterations=    11 aa     -1.23072        -1.97740        0.413234E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22833406     iterations=     8 aa     0.464432         2.34298        -1.89601    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56761787     iterations=    17 aa    -0.420468         1.19385         2.21108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55708147     iterations=     7 aa     -1.43971        -2.15106        0.964752E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47683782     iterations=    15 aa     -1.83565        -2.85208       -0.384461    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56761787     iterations=    14 aa    -0.104153         1.15045         1.78114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.31188476     iterations=     6 aa     -1.32403        0.319481        -2.17428    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13244471     iterations=    12 aa    -0.191790E-01     1.08890        -1.39806    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30125532     iterations=    10 aa    -0.790739         1.34787         1.14616    
guidesymopt> BEST orientation guidesym value     -21.13244471     for aa     -1.139947216       -0.2794592553         1.853759479     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1202260     RMS=    0.5742940860E-02
guidesymcheck> mean and sd:         0.4159276003        0.3619026806 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6288942233        1.6288942233       -3.3090483474
      54        1.7345145463        1.7345145463       -3.5070456285
guidesymcheck> suggest replacing atom       54 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79051 E=     -118.4283035145 steps=   46 RMS= 0.78465E-02                               t=     4675.7
guidesymcheck> suggest replacing atom        2 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79052 E=     -119.2586434108 steps=   54 RMS= 0.70405E-02                               t=     4675.7
guidesymcheck> mean and sd:         0.4221340951        0.3539911802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6288942233        1.7507975933       -3.0954049198
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79053 E=    -118.923693057953     steps=   79 RMS= 0.75732E-02 Markov E=    -120.120226030971     t=     4675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79054 E=    -119.532001640165     steps=   84 RMS= 0.72886E-02 Markov E=    -120.120226030971     t=     4675.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79055 E=    -119.480568048196     steps=  129 RMS= 0.79643E-02 Markov E=    -120.120226030971     t=     4675.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79056 E=    -119.578879423819     steps=  125 RMS= 0.70102E-02 Markov E=    -120.120226030971     t=     4676.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.91384609    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47268978    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39552172     iterations=    12 aa      1.17232        0.697863E-01    -1.19998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93010363     iterations=    11 aa      1.91585        -1.78990        0.852522    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71469188     iterations=    12 aa      2.09957       -0.710886        0.574421    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07295021     iterations=     9 aa     0.635300E-01    0.376346        -3.11316    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.71469188     iterations=     9 aa     0.939928         1.04539        -2.61236    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96174063     iterations=     6 aa     0.724774       -0.868599       -0.485356    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47268978     iterations=    12 aa    -0.592156        -2.23743        0.620507    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.47268978     iterations=    12 aa     -1.99589        -1.04110       -0.266445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09454875     iterations=    10 aa     -1.00186        -2.76612         1.11876    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.71469188     iterations=     8 aa     -1.15510       -0.589284         2.33550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47268978     iterations=    13 aa     0.397775E-01    -2.40576        0.885494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47268978     iterations=    16 aa     0.688341        0.586071       -0.404867E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47268978     iterations=     9 aa     -1.94877        -1.11870       -0.223087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13965290     iterations=    16 aa      1.08640        0.538579E-01     1.79673    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98109288     iterations=    10 aa     -2.19064        0.520953         1.71893    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71469188     iterations=    15 aa     0.910630         1.05285        -2.58132    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.71469188     iterations=    13 aa     0.891502E-01     1.09030        -1.49472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47268978     iterations=    13 aa     0.995261       -0.701790        -2.44251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13965290     iterations=     9 aa     0.229723E-01     2.30555       -0.701700    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47006177     iterations=    19 aa    -0.760272       -0.599099        0.125117    
guidesymopt> BEST orientation guidesym value     -20.71469188     for aa     0.9106299635         1.052846560        -2.581316041     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.5788794     RMS=    0.7010248696E-02
guidesymcheck> mean and sd:         0.4592098245        0.4017210206 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.7083961138        1.7083961138       -3.3257719690
       2        1.9570540206        1.9570540206       -3.7039613840
guidesymcheck> suggest replacing atom        2 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79057 E=     -119.2386778937 steps=   92 RMS= 0.65660E-02                               t=     4676.1
guidesymcheck> suggest replacing atom       20 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79058 E=     -119.1662055843 steps=   95 RMS= 0.68406E-02                               t=     4676.1
guidesymcheck> mean and sd:         0.4571631294        0.3670081100 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5729170688        1.8814204631       -3.2932365169
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79059 E=    -118.992674562324     steps=   87 RMS= 0.59134E-02 Markov E=    -119.578879423819     t=     4676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79060 E=    -119.500185858736     steps=  126 RMS= 0.78491E-02 Markov E=    -119.578879423819     t=     4676.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79061 E=    -119.232337736335     steps=   79 RMS= 0.77071E-02 Markov E=    -119.578879423819     t=     4676.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79062 E=    -118.653994860777     steps=  113 RMS= 0.75251E-02 Markov E=    -119.578879423819     t=     4676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79063 E=    -119.339085376798     steps=   81 RMS= 0.51717E-02 Markov E=    -119.578879423819     t=     4676.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79064 E=    -119.217908016994     steps=   95 RMS= 0.77299E-02 Markov E=    -119.578879423819     t=     4676.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79065 E=    -120.186809242733     steps=  124 RMS= 0.67246E-02 Markov E=    -119.578879423819     t=     4676.5
guidesymopt> initial guidesym value for identity orientation=    -20.27307167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86601408    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61366132     iterations=    10 aa      1.58919        -1.53030        0.142047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42155711     iterations=    22 aa     0.622027        0.549116E-01    -1.49409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.84949416     iterations=    17 aa      2.03754        0.983316       -0.221459    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86601408     iterations=    12 aa     -2.01953       -0.499930       -0.644538    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86601408     iterations=    11 aa      1.21579        0.439273E-01    -1.27769    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66539610     iterations=    16 aa      2.01007       -0.369274        0.603116    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23612292     iterations=    14 aa      1.90500        -1.32934        0.856449    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61366132     iterations=     9 aa      2.42700        0.332100         1.06530    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55849160     iterations=    17 aa      1.22289        0.828116         2.65702    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41339282     iterations=     9 aa      2.94885        0.911749        0.143061    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23795385     iterations=    14 aa     -1.44976       -0.599606        -2.00898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23795385     iterations=     6 aa     -2.14648        0.713252         1.55093    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86601408     iterations=    13 aa     -1.15085        -1.67085        0.265955    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66539610     iterations=    18 aa    -0.881811        -1.65739         2.85759    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84949416     iterations=    11 aa     0.707047        -3.14035        -1.38961    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84949416     iterations=    11 aa     0.808653        -1.07164         2.81974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42155711     iterations=    11 aa     0.781978E-01    -2.67484        0.526128    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66539610     iterations=    19 aa     0.229643         1.36094        -1.88195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84949416     iterations=    11 aa      2.26985        -1.14915        -1.09305    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55849160     iterations=    27 aa    -0.239010         2.18360       -0.631272    
guidesymopt> BEST orientation guidesym value     -20.86601408     for aa      1.215792344        0.4392731647E-01    -1.277689955     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1868092     RMS=    0.6724613138E-02
guidesymcheck> mean and sd:         0.4883626126        0.4166639631 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        2.0681504363        2.0681504363       -3.2908951127
guidesymcheck> mean and sd:         0.4766132120        0.3934595962 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79066 E=    -120.074871392532     steps=   84 RMS= 0.63089E-02 Markov E=    -120.186809242733     t=     4676.6
guidesymopt> initial guidesym value for identity orientation=    -20.00131500    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84323561    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28243408     iterations=    14 aa     -1.72017       -0.399570        0.658058    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59708723     iterations=     7 aa    -0.533155       -0.755761         1.04402    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59708723     iterations=    10 aa    -0.862640       -0.193691       -0.327811    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18601797     iterations=     7 aa    -0.397956       -0.804835        0.355177E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24963522     iterations=    11 aa     0.148376       -0.385383         2.18686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11820772     iterations=    13 aa     0.858119E-02    0.790405         2.52716    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34293155     iterations=    11 aa     -1.65097        0.473824       -0.299961    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75547377     iterations=    14 aa     0.645959E-01    0.984897        -1.35569    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25942721     iterations=    12 aa    -0.736038        0.711342         2.98157    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11820772     iterations=    14 aa    -0.222368        -2.83306        0.814252    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73122220     iterations=    12 aa     -1.08408        0.443295        0.508816    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75547377     iterations=     7 aa    -0.796769        0.471437        0.687152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73122220     iterations=     8 aa     -1.12272        0.363074        0.641723    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75547377     iterations=    14 aa      2.33412       -0.365130        0.782874    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24963522     iterations=     8 aa    -0.401452        0.212968        -2.60841    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59708723     iterations=    18 aa    -0.377941       -0.891754         1.43785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.75547377     iterations=     9 aa     -1.05565       -0.829058E-01     1.80940    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69637812     iterations=     6 aa     -2.04545       -0.752986       -0.649371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32835187     iterations=    13 aa     0.244323       -0.874081       -0.798831    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07966058     iterations=    12 aa      1.72374        0.384535        -2.00474    
guidesymopt> BEST orientation guidesym value     -20.84323561     for aa     0.1918365625E-01     1.264971028         1.371703355     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.0748714     RMS=    0.6308909787E-02
guidesymcheck> mean and sd:         0.4922969146        0.4120449751 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       8        1.8647515680        1.8647515680       -3.4959549729
      31        2.1255211113        2.1255211113       -3.2713490993
guidesymcheck> suggest replacing atom       31 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79067 E=     -119.5667513786 steps=  106 RMS= 0.71772E-02                               t=     4676.7
guidesymcheck> suggest replacing atom        8 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79068 E=     -119.4021587313 steps=  100 RMS= 0.78825E-02                               t=     4676.8
guidesymcheck> mean and sd:         0.4790318063        0.3854231253 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      31        1.8661681107        3.9916892220       -3.2809649878
      39        1.9451288020        3.0625640024       -3.6815864886
guidesymcheck> suggest replacing atom       39 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79069 E=     -119.3702269211 steps=   98 RMS= 0.61205E-02                               t=     4676.8
guidesymcheck> suggest replacing atom       31 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79070 E=     -120.0020823831 steps=  118 RMS= 0.74201E-02                               t=     4676.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79071 E=    -119.699490389533     steps=   80 RMS= 0.68324E-02 Markov E=    -120.074871392532     t=     4677.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79072 E=    -119.260909652029     steps=   90 RMS= 0.68458E-02 Markov E=    -120.074871392532     t=     4677.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79073 E=    -119.615464419851     steps=   70 RMS= 0.79899E-02 Markov E=    -120.074871392532     t=     4677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79074 E=    -119.488373475437     steps=  127 RMS= 0.73733E-02 Markov E=    -120.074871392532     t=     4677.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79075 E=    -119.932568939689     steps=  123 RMS= 0.77413E-02 Markov E=    -120.074871392532     t=     4677.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79076 E=    -120.103236308514     steps=  135 RMS= 0.49912E-02 Markov E=    -120.074871392532     t=     4677.3
guidesymopt> initial guidesym value for identity orientation=    -20.18765026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86187449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12062905     iterations=    10 aa     0.742299        -1.66859        -2.19983    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20142488     iterations=     7 aa    -0.156502        0.314412       -0.462975    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.25140688     iterations=    13 aa     -1.58172        -1.68514         2.40850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35072786     iterations=    17 aa     -1.15611       -0.747940        -2.54285    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23399306     iterations=    12 aa     0.935435       -0.742928         2.45857    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.86187449     iterations=     7 aa     0.939068        -1.86246       -0.423501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76749523     iterations=    10 aa     -2.56708        -1.46950        -1.43285    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23399306     iterations=    12 aa      2.29689        0.725420       -0.833792    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.86187449     iterations=    15 aa     0.236217E-01    -2.21006       -0.954306    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60296542     iterations=    11 aa    -0.556849       -0.725274        0.877535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08906730     iterations=     8 aa     -1.48142        0.743458       -0.314752    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76749523     iterations=    16 aa    -0.228734E-01    0.978572        -1.22478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.27066359     iterations=    13 aa      1.84857        0.873103        -1.49507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70613842     iterations=     7 aa     0.505364         1.03728        0.659966    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.27066359     iterations=    16 aa     0.978040        -1.14199         1.24519    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44254617     iterations=    13 aa     -2.30132       -0.353757         1.02313    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29545507     iterations=     6 aa    -0.836383E-01    0.422428E-01    0.808459    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44254617     iterations=    12 aa     0.480988       -0.908014       -0.582858    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60296542     iterations=     9 aa    -0.838081       -0.283630       -0.222413    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.86187449     iterations=    28 aa    -0.451027E-01     1.18769        -1.38019    
guidesymopt> BEST orientation guidesym value     -20.86187449     for aa     0.2362165625E-01    -2.210058919       -0.9543057111     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1032363     RMS=    0.4991196961E-02
guidesymcheck> mean and sd:         0.4541078566        0.3418107805 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.5276191125        1.5276191125       -2.8850997859
guidesymcheck> mean and sd:         0.4719297536        0.3679877689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6346041746        1.9307430761       -3.4289060159
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79077 E=    -119.649229326094     steps=  164 RMS= 0.75339E-02 Markov E=    -120.103236308514     t=     4677.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79078 E=    -119.740445080846     steps=   71 RMS= 0.74505E-02 Markov E=    -120.103236308514     t=     4677.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79079 E=    -119.197381633338     steps=   74 RMS= 0.70583E-02 Markov E=    -120.103236308514     t=     4677.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79080 E=    -120.077704781873     steps=   89 RMS= 0.74016E-02 Markov E=    -120.103236308514     t=     4677.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79081 E=    -120.287409467893     steps=  113 RMS= 0.70083E-02 Markov E=    -120.103236308514     t=     4677.6
guidesymopt> initial guidesym value for identity orientation=    -20.17281155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89849105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56319392     iterations=    17 aa    -0.162932E-01   -0.985415        -1.36598    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.40241576     iterations=    11 aa     -1.88727         2.26207        0.937922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.45058609     iterations=     5 aa     0.805272       -0.890715       -0.291977    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52093713     iterations=    18 aa      2.26958        0.366033       -0.261938    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10962366     iterations=    12 aa    -0.351607        -1.32737         1.67873    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01587451     iterations=     9 aa      1.92166        0.406192        -1.26244    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48348649     iterations=     7 aa      2.09259        0.949211       -0.318282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42493475     iterations=    10 aa     -1.88748         1.79366         1.27064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52093713     iterations=    10 aa      1.51576        -2.27383        -1.22845    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18555710     iterations=     8 aa     0.550135        0.305849E-01    -2.76321    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17215693     iterations=     9 aa    -0.646014       -0.583080         1.64717    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52093713     iterations=     7 aa    -0.703341         2.65636         1.23990    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23674545     iterations=    11 aa      2.14793       -0.738307         1.97099    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27054423     iterations=    17 aa     0.414916        -1.34717        0.575847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20865219     iterations=    12 aa     -2.53161        0.617053E-02    0.587405    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45058609     iterations=    10 aa     0.663659        -1.01742       -0.566896    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40241576     iterations=     5 aa     -1.71643         2.35075        0.919831    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23674545     iterations=    12 aa      1.86105        -1.03359         1.78567    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32851743     iterations=     8 aa    -0.717952        -1.16774        -1.13031    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22443940     iterations=    12 aa    -0.689669E-01   -0.780289E-01     2.42250    
guidesymopt> BEST orientation guidesym value     -20.89849105     for aa     -1.131661823        0.2154226797        0.9728896029     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.2874095     RMS=    0.7008275265E-02
guidesymcheck> mean and sd:         0.4742857964        0.3684820820 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4648310363        0.3494371792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79082 E=    -120.564248534129     steps=  109 RMS= 0.73854E-02 Markov E=    -120.287409467893     t=     4677.7
guidesymopt> initial guidesym value for identity orientation=    -20.08126855    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70003015    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72475179     iterations=    17 aa     0.873494E-01     1.00030        -1.39668    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50884400     iterations=    18 aa    -0.180586       -0.958834        -1.50405    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21817335     iterations=     9 aa     0.481886E-01    0.893500E-01    -2.30660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.40736615     iterations=    11 aa    -0.593561       -0.224927       -0.771299    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26610297     iterations=     7 aa     0.567901        0.483184       -0.241392    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29099641     iterations=     7 aa     -1.21911        0.280414        -2.43129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.13290586     iterations=     8 aa     -1.74359         1.83920       -0.218549    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.72475179     iterations=    10 aa     -1.25762        -2.22135        -1.16633    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23713532     iterations=     9 aa      1.55613         1.26894        -2.50749    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33203181     iterations=     7 aa      2.42588        0.556103         1.49146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19629848     iterations=    14 aa     -2.22351         1.36140       -0.366360    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.72475179     iterations=    11 aa    -0.566519        0.720509       -0.520047E-02
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.72475179     iterations=     7 aa    -0.840516E-01    0.963467        -1.07784    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33203181     iterations=    10 aa      1.69379        0.556249        -2.86850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48947749     iterations=    10 aa      1.93270         1.17755        0.105641    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.08547448     iterations=    11 aa     -1.54624        -1.29860         1.51517    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.50181057     iterations=    12 aa      2.34660        0.245275       -0.638040    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09040465     iterations=    14 aa     -1.53729         1.23841         1.36941    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48947749     iterations=    13 aa    -0.920935        0.121573        -1.07924    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50884400     iterations=    13 aa     -2.48752       -0.946266         1.20793    
guidesymopt> BEST orientation guidesym value     -20.72475179     for aa    -0.8405162602E-01    0.9634674971        -1.077837522     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5642485     RMS=    0.7385354487E-02
guidesymcheck> mean and sd:         0.4499420852        0.2956565356 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6022562389        1.6022562389       -3.5627462648
guidesymcheck> mean and sd:         0.4478565396        0.3171376246 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.8912266901        2.7097568082       -3.2952760800
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79083 E=    -120.471072740650     steps=   60 RMS= 0.77628E-02 Markov E=    -120.564248534129     t=     4677.8
guidesymopt> initial guidesym value for identity orientation=    -20.08814000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74653219    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57979876     iterations=     8 aa      2.15035       -0.705390         1.87663    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74653219     iterations=     8 aa      2.02160        -1.12772        0.469294    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36455145     iterations=     9 aa    -0.320616         2.21798         1.18980    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37567693     iterations=    11 aa     0.961886       -0.210462         1.31640    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21854791     iterations=    14 aa      1.15936       -0.195689         1.99032    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62784941     iterations=    16 aa      1.10308        0.184500        -1.19498    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57979876     iterations=     7 aa     0.674402        -1.68178        0.783676    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87795462     iterations=    14 aa    -0.344386        -1.20048       -0.765428    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62784941     iterations=     9 aa      1.87132        -1.91435         1.53857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26972740     iterations=     9 aa     0.286223       -0.130177       -0.127164E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44253198     iterations=    15 aa    -0.440097        -2.40108        0.531642    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47387815     iterations=    11 aa     0.364721        -1.02775       -0.790187    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43214458     iterations=     8 aa      1.28461       -0.310413       -0.795772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.29459657     iterations=    11 aa     -1.37671         1.06755       -0.929575    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44911519     iterations=     8 aa      2.37030         1.30983       -0.256940    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62784941     iterations=    12 aa     -1.64369        -1.31110       -0.186554    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24754544     iterations=    10 aa     -1.40264         1.78115         1.25372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57979876     iterations=    18 aa     0.557458        -1.70767        0.690201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44253198     iterations=    13 aa    -0.888725E-03    0.842806         1.42078    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62784941     iterations=    12 aa     0.132975         1.10144         1.12400    
guidesymopt> BEST orientation guidesym value     -20.74653219     for aa      2.416014259       -0.2720489521        0.8484106381     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.4710727     RMS=    0.7762773723E-02
guidesymcheck> mean and sd:         0.4719745913        0.3564578820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6792366523        1.6792366523       -3.6431824045
guidesymcheck> mean and sd:         0.4883365057        0.4153556520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.8970196154        2.3694764172       -3.1552458116
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79084 E=    -120.498252625632     steps=   88 RMS= 0.55053E-02 Markov E=    -120.471072740650     t=     4677.9
guidesymopt> initial guidesym value for identity orientation=    -20.03083408    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27650858    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.58069517     iterations=    12 aa      2.85305         1.16110        -1.37466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43650484     iterations=    10 aa     0.927695        0.950014        0.937567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43434312     iterations=     7 aa     -1.95127       -0.658323        -1.59660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15763059     iterations=    17 aa     -1.85088        -2.44862        0.348970    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.59091283     iterations=    14 aa      1.07476        0.190417       -0.982886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15763059     iterations=    14 aa     -2.39307        -1.83412        0.309237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58069517     iterations=    13 aa      1.68084         2.09673        -1.21411    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21487940     iterations=     4 aa     0.453965        0.475215         1.00447    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73002814     iterations=    11 aa    -0.600084       -0.717210        0.297935    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.73002814     iterations=     9 aa     0.853626        -1.07955         2.73593    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01592877     iterations=     7 aa    -0.745400        0.495370        0.628754    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12729231     iterations=    12 aa    -0.107206         1.62098       -0.400716    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21487940     iterations=    10 aa     -1.81815        -1.80167        0.393676    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47334711     iterations=    11 aa      1.27761       -0.576816E-01    0.879057    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59091283     iterations=    13 aa     -2.00574       -0.720313       -0.447199    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59091283     iterations=    21 aa     -1.82781        -1.04998       -0.237438    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59091283     iterations=     8 aa    -0.934720        -1.92019        0.476385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12327362     iterations=    10 aa    -0.119407        -2.63628         1.23349    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01592877     iterations=    13 aa    -0.834870        0.374348        0.935770    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.01592877     iterations=    15 aa     0.456376E-01    0.948742        -1.29459    
guidesymopt> BEST orientation guidesym value     -21.01592877     for aa     0.4563761051E-01    0.9487421900        -1.294594232     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.4982526     RMS=    0.5505280030E-02
guidesymcheck> mean and sd:         0.4428976653        0.4095012084 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        2.0462746960        2.0462746960       -3.1240738152
guidesymcheck> mean and sd:         0.4146145693        0.3379795543 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      12        1.4617310166        1.5481113571       -3.7081612484
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79085 E=    -120.216981686463     steps=  140 RMS= 0.78027E-02 Markov E=    -120.498252625632     t=     4678.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79086 E=    -119.587384895715     steps=  103 RMS= 0.65331E-02 Markov E=    -120.498252625632     t=     4678.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79087 E=    -120.496766094306     steps=   92 RMS= 0.70021E-02 Markov E=    -120.498252625632     t=     4678.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79088 E=    -119.833442776815     steps=   83 RMS= 0.52253E-02 Markov E=    -120.496766094306     t=     4678.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79089 E=    -119.718074328444     steps=  104 RMS= 0.76158E-02 Markov E=    -120.496766094306     t=     4678.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79090 E=    -119.825318937104     steps=   81 RMS= 0.64157E-02 Markov E=    -120.496766094306     t=     4678.2
guidesymopt> initial guidesym value for identity orientation=    -20.25238132    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70375564    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40222446     iterations=     7 aa     0.164582        -1.89476        -2.34671    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95545246     iterations=    13 aa    -0.124323        -2.35780       -0.728713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11392587     iterations=    11 aa     0.949436        -1.28464         1.20169    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30891647     iterations=     9 aa      1.92618       -0.162769        -2.60871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30891647     iterations=    10 aa    -0.526395        -1.80924       -0.363955    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.95545246     iterations=    15 aa      2.11567       -0.922801        0.538178    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.95545246     iterations=    10 aa     0.537259        -2.22407       -0.438378    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.95545246     iterations=    14 aa    -0.593198        0.666494        0.144806    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36489251     iterations=     9 aa     -1.26427         2.55094        0.685280    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36489251     iterations=     9 aa    -0.534253       -0.141545        -1.23036    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57659375     iterations=     7 aa     0.872518       -0.605382        0.347822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57126261     iterations=    16 aa     0.172782E-01     1.13280         1.32709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57659375     iterations=    19 aa      1.22208        0.553541         2.16352    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69994809     iterations=    12 aa     0.631496         2.22089        0.647565    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70375564     iterations=    10 aa     0.431975        -1.09606         2.08472    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45753873     iterations=    13 aa     0.952762E-01   -0.231931E-01   -0.324400    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70375564     iterations=    17 aa    -0.309149       -0.932856        0.833608    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.95545246     iterations=    12 aa     0.997573        0.851690        -2.74104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66748672     iterations=     7 aa     0.291014        0.881239         1.00276    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32216212     iterations=    10 aa    -0.119013         1.36229         1.29169    
guidesymopt> BEST orientation guidesym value     -20.95545246     for aa     0.5372591887        -2.224074999       -0.4383777224     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8253189     RMS=    0.6415655911E-02
guidesymcheck> mean and sd:         0.4282995160        0.3301459293 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4168910614        0.3186877595 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.4189257113        1.7060934481       -3.3516503882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79091 E=    -119.747305165878     steps=  188 RMS= 0.53349E-02 Markov E=    -119.825318937104     t=     4678.4
guidesymopt> initial guidesym value for identity orientation=    -20.16837300    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.29103410    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.02751201     iterations=    11 aa     -1.29782        0.355173       -0.224527    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92268635     iterations=     7 aa     0.350806       -0.658469        -2.43673    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54911024     iterations=    14 aa      1.28859       -0.475278        -2.10757    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90174907     iterations=    17 aa      2.39651        0.318421E-01    0.920659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58699878     iterations=    11 aa      1.02545       -0.619384        -2.23619    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.20042584     iterations=    17 aa     -1.13926         1.63051        -1.31852    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30231922     iterations=     7 aa     0.912618         1.05424         1.93114    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06682162     iterations=    14 aa     -1.13877        -1.19080        0.827350    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92268635     iterations=     7 aa     -2.07024        -1.59855        0.350485    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.92162311     iterations=    18 aa      1.83701         1.15202       -0.277574    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09717774     iterations=    10 aa     -2.75802       -0.468553        0.124068    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.92162311     iterations=    10 aa    -0.720203         2.31823         1.14539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12773398     iterations=    13 aa      1.98889         1.84384        0.488813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90174907     iterations=    10 aa     -1.42438        -2.18113        -1.24197    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20042584     iterations=     9 aa     0.362701         2.54294        -2.07861    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.14618305     iterations=    13 aa      1.71604        0.244074        -1.13353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15413024     iterations=    14 aa     0.260367         2.77051        0.916385    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.90174907     iterations=    16 aa    -0.915903E-01    0.974894        -1.12478    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90174907     iterations=    16 aa      2.43221        0.400874         1.05280    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.92162311     iterations=    13 aa      1.10465         1.86526        0.271878    
guidesymopt> BEST orientation guidesym value     -20.92162311     for aa      1.104645849         1.865259207        0.2718784877     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.7473052     RMS=    0.5334928577E-02
guidesymcheck> mean and sd:         0.4140334782        0.2644903768 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316679205        0.3029382331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.4397493627        2.0048611488       -3.6780008555
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79092 E=    -119.817665783200     steps=  121 RMS= 0.67856E-02 Markov E=    -119.747305165878     t=     4678.5
guidesymopt> initial guidesym value for identity orientation=    -20.39486610    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54098235    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29948827     iterations=    10 aa     0.257289       -0.485264       -0.469966    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.67722916     iterations=    11 aa     -2.28440       -0.602873         1.10278    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.32303934     iterations=     7 aa    -0.630798        -2.24495        -1.04321    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01048423     iterations=    11 aa      1.23503        -2.30927         1.32560    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67722916     iterations=     6 aa     0.982406       -0.343301        0.732845    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.01048423     iterations=    24 aa      1.01333        0.974585E-01    -1.14004    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.32303934     iterations=    22 aa      1.66563        -1.34084        0.275077    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67722916     iterations=    11 aa     -1.02746         1.89130       -0.393063    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13388187     iterations=    11 aa     -2.38869       -0.887219        0.318826    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34395379     iterations=    15 aa     -1.24245       -0.366284       -0.639213E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34395379     iterations=     5 aa    -0.838260         1.52638        -2.26606    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.38067977     iterations=    10 aa    -0.548416       -0.128798        0.118504    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.32303934     iterations=    18 aa     -2.17241        -1.68014        -1.52847    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34395379     iterations=     7 aa    -0.262631        -1.51847         1.79271    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.32303934     iterations=    10 aa     -2.35346        -1.54355        -1.56150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67722916     iterations=     6 aa     -2.15837        -1.32321         1.35178    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47005052     iterations=    13 aa    -0.199534         1.76929        -2.07827    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85978833     iterations=    16 aa     -1.14010        0.317008        -1.87996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65285649     iterations=    17 aa    -0.364670         2.30766       -0.491610    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.32303934     iterations=     8 aa    -0.478129        0.901443       -0.313940    
guidesymopt> BEST orientation guidesym value     -21.32303934     for aa    -0.6307984428        -2.244953269        -1.043212580     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.8176658     RMS=    0.6785614015E-02
guidesymcheck> mean and sd:         0.3602901011        0.2827284424 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.2741019116        1.2741019116       -3.7105663197
      63        1.3075506276        1.3075506276       -3.2164187215
guidesymcheck> suggest replacing atom       63 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79093 E=     -119.2875314215 steps=   57 RMS= 0.68160E-02                               t=     4678.6
guidesymcheck> suggest replacing atom       23 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79094 E=     -120.3178355948 steps=   91 RMS= 0.69630E-02                               t=     4678.6
guidesymcheck> mean and sd:         0.3628243092        0.3123310361 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.3813937201        2.0334586663       -3.5923906579
      63        1.6928212125        3.0003718402       -3.5313546413
guidesymcheck> suggest replacing atom       63 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79095 E=     -119.6683057433 steps=   97 RMS= 0.68931E-02                               t=     4678.7
guidesymcheck> suggest replacing atom        4 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79096 E=     -119.2331091516 steps=   72 RMS= 0.58914E-02                               t=     4678.7
guidesymcheck> new minimum improves the energy from     -119.8176658     to     -120.3178356    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79097 E=    -120.150564968247     steps=   53 RMS= 0.76728E-02 Markov E=    -120.317835594758     t=     4678.7
guidesymopt> initial guidesym value for identity orientation=    -20.18504858    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35071768    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28584016     iterations=     7 aa     -1.29758       -0.225095        0.508499    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27030977     iterations=     7 aa     0.723294       -0.262402       -0.201828E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74997788     iterations=    10 aa      1.65034         1.38333       -0.578238E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18810008     iterations=     9 aa      2.08240        0.430913        -1.79964    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99316780     iterations=    17 aa     -2.81472        0.395627        0.213817    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.89375274     iterations=    29 aa     -1.98467       -0.859208       -0.389724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99385700     iterations=     5 aa     0.775915         1.80714       -0.133041E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03705244     iterations=     8 aa      1.72499        0.557251        -2.19574    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14031785     iterations=    10 aa     0.661980       -0.555526E-01   -0.268120    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01141100     iterations=     9 aa      1.23628         1.36862        -1.52115    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67078099     iterations=    12 aa      1.15363        0.461231         1.99101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29539117     iterations=    12 aa    -0.426053       -0.985563E-01    -2.07262    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.21056526     iterations=    11 aa     -1.15297       -0.899218         2.70738    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67078099     iterations=    22 aa     -1.71578        -2.22017         1.56519    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89375274     iterations=    18 aa     -2.29954        0.388003        -1.01115    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74997788     iterations=     8 aa      1.85003        -2.07815        -1.49940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28584016     iterations=     7 aa      1.82003       -0.282810       -0.392476E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.21056526     iterations=    12 aa    -0.289676        -2.29208       -0.915727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25769354     iterations=    12 aa     -1.39764        0.833651       -0.869251    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25979568     iterations=     7 aa     -1.58420        0.789626         2.09803    
guidesymopt> BEST orientation guidesym value     -21.21056526     for aa     -1.152969436       -0.8992178170         2.707375805     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3178356     RMS=    0.7672807922E-02
guidesymcheck> mean and sd:         0.3582737630        0.3032231086 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        1.8489264928        1.8489264928       -3.5313546413
guidesymcheck> mean and sd:         0.4072095533        0.4203201167 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.6856621249        2.4380234499       -3.3989203437
      63        2.6724381891        4.5213646819       -3.5313546413
guidesymcheck> suggest replacing atom       63 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79098 E=     -119.3846067719 steps=   63 RMS= 0.66456E-02                               t=     4678.8
guidesymcheck> suggest replacing atom       19 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79099 E=     -120.1868082116 steps=  115 RMS= 0.75171E-02                               t=     4678.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79100 E=    -120.218193944278     steps=   85 RMS= 0.58620E-02 Markov E=    -120.317835594758     t=     4678.9
guidesymopt> initial guidesym value for identity orientation=    -20.38993351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43977031    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72820800     iterations=    11 aa     -2.18840       -0.769460         1.21030    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54220022     iterations=     8 aa     -1.83333        -1.93441         1.03549    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.64521931     iterations=     6 aa      1.47519        -1.14426       -0.499311E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.00706416     iterations=    18 aa    -0.872483E-01     1.21885         1.51873    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76537993     iterations=    14 aa     -1.17931       -0.773576        -3.09830    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.64862612     iterations=    12 aa    -0.199723        0.994868       -0.961645    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.76537993     iterations=    11 aa     -2.08710         1.03100        0.396092    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00706416     iterations=    14 aa     0.248020         1.11850         1.01038    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23354893     iterations=    14 aa     -1.55957       -0.849767         1.52631    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.64862612     iterations=     7 aa      2.12653       -0.688298        0.602312    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86419192     iterations=    12 aa     0.120354        -1.25817         1.39497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64521931     iterations=    17 aa      1.54159         1.41545        -2.76698    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64862612     iterations=    12 aa    -0.407385        0.897114       -0.544313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64521931     iterations=    14 aa    -0.912435        0.896777       -0.263493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00706416     iterations=    19 aa    -0.201418         1.23752         1.67382    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31617178     iterations=     9 aa     -1.56875        -1.44488        -1.18203    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23354893     iterations=     8 aa      1.13338         1.89248         2.15164    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00706416     iterations=    19 aa     0.524951        -2.23798         1.18356    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54220022     iterations=     8 aa     0.560512       -0.590617       -0.807811    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.76537993     iterations=    18 aa     0.753790       -0.418495        0.637017    
guidesymopt> BEST orientation guidesym value     -21.64862612     for aa      2.126532816       -0.6882983696        0.6023121690     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.2181939     RMS=    0.5862034520E-02
guidesymcheck> mean and sd:         0.4056813647        0.4891433335 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       4        2.0324459852        2.0324459852       -3.6109109684
      63        2.7096220230        2.7096220230       -3.6074774034
guidesymcheck> suggest replacing atom       63 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79101 E=     -119.3620437759 steps=   56 RMS= 0.77482E-02                               t=     4679.0
guidesymcheck> suggest replacing atom        4 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79102 E=     -119.4957902714 steps=  118 RMS= 0.75822E-02                               t=     4679.0
guidesymcheck> mean and sd:         0.3684676348        0.3922667020 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.5753390434        1.7609768528       -3.2868462893
      63        1.7775615151        4.4871835381       -2.9414179244
guidesymcheck> suggest replacing atom       63 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79103 E=     -118.8848683714 steps=   48 RMS= 0.77396E-02                               t=     4679.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79104 E=     -119.1708546881 steps=   55 RMS= 0.75670E-02                               t=     4679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79105 E=    -119.091689258565     steps=   95 RMS= 0.70482E-02 Markov E=    -120.218193944278     t=     4679.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79106 E=    -119.959462032392     steps=   91 RMS= 0.67498E-02 Markov E=    -120.218193944278     t=     4679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79107 E=    -119.537399778205     steps=   71 RMS= 0.75840E-02 Markov E=    -120.218193944278     t=     4679.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79108 E=    -119.885196673925     steps=   79 RMS= 0.62902E-02 Markov E=    -120.218193944278     t=     4679.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79109 E=    -119.516391185171     steps=  126 RMS= 0.79947E-02 Markov E=    -120.218193944278     t=     4679.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79110 E=    -119.457600947562     steps=   84 RMS= 0.78199E-02 Markov E=    -120.218193944278     t=     4679.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79111 E=    -119.240553119275     steps=  113 RMS= 0.79770E-02 Markov E=    -120.218193944278     t=     4679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79112 E=    -119.243399752620     steps=   71 RMS= 0.73155E-02 Markov E=    -120.218193944278     t=     4679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79113 E=    -119.959753738115     steps=   71 RMS= 0.61113E-02 Markov E=    -120.218193944278     t=     4679.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79114 E=    -119.242696165616     steps=  124 RMS= 0.60080E-02 Markov E=    -120.218193944278     t=     4679.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79115 E=    -118.645051861629     steps=  100 RMS= 0.55471E-02 Markov E=    -120.218193944278     t=     4679.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79116 E=    -119.918987708400     steps=   85 RMS= 0.71851E-02 Markov E=    -120.218193944278     t=     4679.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79117 E=    -119.958886087030     steps=   69 RMS= 0.79088E-02 Markov E=    -120.218193944278     t=     4679.8
guidesymopt> initial guidesym value for identity orientation=    -20.43908084    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45956887    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66633136     iterations=     7 aa      2.06670         1.72599       -0.134020    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.90752655     iterations=     7 aa     -1.90332       -0.734848       -0.488004    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48929746     iterations=    16 aa    -0.182260       -0.196623         1.52091    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90752655     iterations=    24 aa      1.27316       -0.721348        -2.18999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16681555     iterations=    13 aa     -1.78286        -1.00820        -1.11597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53162122     iterations=    10 aa    -0.149848         1.43463        -2.41017    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73063428     iterations=    12 aa     -2.02431        0.631232        0.528638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61557511     iterations=     7 aa    -0.757943         1.34534        -1.58854    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83448306     iterations=    15 aa    -0.604310       -0.910798        0.202640    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00054666     iterations=    14 aa    -0.436853       -0.883407        0.717359    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73063428     iterations=    15 aa      1.01618       -0.389497        0.672787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61557511     iterations=    10 aa     -1.14242        0.811650       -0.876718    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90752655     iterations=    10 aa     -2.00190       -0.507826       -0.636670    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90752655     iterations=    11 aa    -0.961195E-01     1.28086         1.56843    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.90752655     iterations=    17 aa     0.698385        0.900920        0.282113    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.61557511     iterations=    10 aa     -1.22226        0.630859       -0.641589    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73063428     iterations=     9 aa     0.903837       -0.572994        0.314295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61557511     iterations=     9 aa      1.28065        -1.43982        -1.04622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73063428     iterations=    17 aa     -2.17542        -1.08098         1.33457    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45282667     iterations=    14 aa      1.27554       -0.926095         1.07853    
guidesymopt> BEST orientation guidesym value     -21.00054666     for aa    -0.4368534716       -0.8834068027        0.7173594414     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9588861     RMS=    0.7908761214E-02
guidesymcheck> mean and sd:         0.4702695364        0.3957700735 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4339978607        0.3541988112 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        1.5250000428        1.9784562612       -3.3143163861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79118 E=    -119.191233795006     steps=  101 RMS= 0.78272E-02 Markov E=    -119.958886087030     t=     4679.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79119 E=    -119.852237704874     steps=   79 RMS= 0.67626E-02 Markov E=    -119.958886087030     t=     4679.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79120 E=    -119.134651361104     steps=   64 RMS= 0.78751E-02 Markov E=    -119.958886087030     t=     4679.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79121 E=    -120.313063015698     steps=  134 RMS= 0.54480E-02 Markov E=    -119.958886087030     t=     4680.0
guidesymopt> initial guidesym value for identity orientation=    -20.14275090    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33544674    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85686659     iterations=     6 aa     -1.06630        0.242626        -1.80448    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05834500     iterations=     8 aa     -1.02798        0.318127       -0.285440    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.88993243     iterations=    10 aa     0.559181        -2.35614         1.19100    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.85686659     iterations=    14 aa     -1.56909         2.19322         1.34865    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.88993243     iterations=    13 aa     -1.54967        -1.46604        0.622385E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01054282     iterations=    10 aa      1.40910       -0.869096E-01     2.35539    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01054282     iterations=     7 aa     0.542660         2.05638       -0.512845    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05834500     iterations=    10 aa      2.02109       -0.452058       -0.960324E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85686659     iterations=    14 aa    -0.516556       -0.789174        0.425031    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69676043     iterations=    14 aa     -2.04904        0.700445        0.504765    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85686659     iterations=    10 aa     0.183940         2.32059        0.784182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51645366     iterations=     9 aa      1.21771         2.54042       -0.789335    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.33544674     iterations=    21 aa     0.289087         1.06632        -1.77794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88993243     iterations=    14 aa     -2.27220        0.628389        -1.07713    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.33544674     iterations=    15 aa    -0.741016        0.600808        0.334431    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.85686659     iterations=    11 aa      2.34593       -0.494833E-01   -0.835782    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88993243     iterations=    17 aa     -1.68940        -1.30238       -0.565829E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04753352     iterations=    24 aa     -1.09650         1.12759         1.65431    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33544674     iterations=    12 aa      2.25018         1.48911         1.37550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69676043     iterations=    14 aa     -2.28958       -0.636619         1.13858    
guidesymopt> BEST orientation guidesym value     -21.33544674     for aa     0.2890874554         1.066323881        -1.777937831     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3130630     RMS=    0.5447967093E-02
guidesymcheck> mean and sd:         0.3820660109        0.3424776465 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4147551477        0.4357290251 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       4        1.7496940103        2.3691480600       -3.6258750583
       8        1.9630668797        3.1963169020       -3.1225475007
guidesymcheck> suggest replacing atom        8 with missing image for atom        4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79122 E=     -119.7646446179 steps=   52 RMS= 0.72524E-02                               t=     4680.1
guidesymcheck> suggest replacing atom        4 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79123 E=     -118.8113226133 steps=   59 RMS= 0.66897E-02                               t=     4680.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79124 E=    -118.951379660206     steps=  150 RMS= 0.56337E-02 Markov E=    -120.313063015698     t=     4680.2
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79125 E=    -119.927597401122     steps=   75 RMS= 0.71143E-02 Markov E=    -120.313063015698     t=     4680.2
guidesymopt> initial guidesym value for identity orientation=    -20.12130752    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23444747    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38048143     iterations=    17 aa      1.92970         1.78676         1.17027    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93291815     iterations=     9 aa     -1.71497        -2.26969         1.51220    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22087696     iterations=    15 aa     -1.04321         1.16713         2.05972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58411289     iterations=    11 aa      2.25408         1.48229       -0.131037    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42312836     iterations=     8 aa      1.67295       -0.370518         2.13686    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58411289     iterations=    15 aa    -0.531223        0.260102        -2.44703    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37805404     iterations=    14 aa      1.29052       -0.789953         1.14490    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.94080383     iterations=    14 aa     -1.00428        0.230832         1.13237    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38048143     iterations=    20 aa    -0.593349        -2.58167        -1.19021    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22087696     iterations=    10 aa     -2.18604        0.135552E-01    -1.37900    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04207073     iterations=    22 aa    -0.639255       -0.668689        0.851654E-01
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04207073     iterations=    12 aa    -0.901623       -0.307396       -0.802642    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32482135     iterations=    15 aa     -1.70856         2.24973       -0.219670E-01
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.04207073     iterations=    15 aa    -0.181516         2.38961        0.924143    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.93291815     iterations=     9 aa     0.130241        -1.05465        -1.30691    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22087696     iterations=    15 aa      1.43734        0.116980        -1.68629    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.04207073     iterations=    19 aa     0.640990        -1.07136         2.44286    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.04207073     iterations=    14 aa    -0.781496E-01     2.37776        0.884301    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94080383     iterations=    13 aa      1.32789         2.87419         1.53015    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94080383     iterations=    10 aa    -0.151277E-01     1.05127        -1.30379    
guidesymopt> BEST orientation guidesym value     -21.04207073     for aa    -0.1815157040         2.389611626        0.9241429628     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -119.9275974     RMS=    0.7114261881E-02
guidesymcheck> mean and sd:         0.4284739811        0.3467893061 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        1.7381252309        1.7381252309       -2.7420593406
guidesymcheck> mean and sd:         0.4151047593        0.3033444947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79126 E=    -120.206656089588     steps=  107 RMS= 0.74896E-02 Markov E=    -119.927597401122     t=     4680.3
guidesymopt> initial guidesym value for identity orientation=    -20.08492724    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21532563    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.18920841     iterations=    13 aa      1.17989       -0.621976        -2.14317    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17770555     iterations=    13 aa     -2.89859        0.631049       -0.302614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.87794833     iterations=    15 aa    -0.273161         2.22423       -0.589636    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.97382491     iterations=    11 aa      1.79890       -0.431116        -1.32580    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89787994     iterations=    10 aa      2.28371        0.133577        -1.45586    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17770555     iterations=     7 aa     -2.69916        -1.04383       -0.118162    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.10777470     iterations=     6 aa     -1.12539       -0.544602         2.32156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.87794833     iterations=    15 aa     0.927206       -0.390793        0.960183    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.18920841     iterations=    12 aa     0.645097        0.842374        0.345402    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.14446886     iterations=    11 aa     0.830579         2.07998        0.464731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05782371     iterations=     7 aa     -1.64987       -0.909984        -1.20991    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76095478     iterations=     9 aa     -1.12744        0.392038         1.26558    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.10777470     iterations=    13 aa     -1.08935       -0.975676E-01     1.68940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.14446886     iterations=     9 aa     0.676305         2.15161        0.545604    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08123627     iterations=    13 aa     0.147426E-01   -0.254369       -0.269185    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.10777470     iterations=    11 aa      2.37564        0.202449        0.980489    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40203930     iterations=    10 aa     -2.17128        0.272872         1.54636    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76095478     iterations=    20 aa     0.568626         1.15116        -1.73562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02182656     iterations=     8 aa     -1.47400        -2.21564        0.792048    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12914813     iterations=     9 aa     0.863971        0.474687         1.08510    
guidesymopt> BEST orientation guidesym value     -21.18920841     for aa      1.179888429       -0.6219758952        -2.143168591     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2066561     RMS=    0.7489607761E-02
guidesymcheck> mean and sd:         0.4129902382        0.3378265043 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6459727186        1.6459727186       -3.6428082566
guidesymcheck> mean and sd:         0.3993724481        0.3076814977 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.3521047681        1.3805707365       -3.7676724514
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79127 E=    -120.288088703265     steps=  110 RMS= 0.53033E-02 Markov E=    -120.206656089588     t=     4680.4
guidesymopt> initial guidesym value for identity orientation=    -20.45475334    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75564903    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45315673     iterations=     9 aa     0.938750         1.57768         1.58602    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03925766     iterations=    11 aa      1.09113       -0.662508        -2.28479    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57468194     iterations=     8 aa     -1.51773       -0.931787        -2.05394    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88670702     iterations=     9 aa    -0.763031        0.657466        0.115677    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03925766     iterations=    12 aa    -0.607646        -2.15044        0.642512    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86529487     iterations=    14 aa     -1.21342       -0.298877         1.69547    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.20504655     iterations=    15 aa      1.44843        -1.64107        0.958141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57468194     iterations=    10 aa     -1.41771        -1.00353        -1.96173    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38496039     iterations=    11 aa     -1.86486         1.59367       -0.674914    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.80687492     iterations=    10 aa      2.28749         2.12411        -1.37259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66652799     iterations=    10 aa     0.427601        -2.18940        -1.65031    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45315673     iterations=    11 aa     -1.38608        0.855775       -0.835714    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.03925766     iterations=    19 aa    -0.443117         1.16096         2.17589    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45315673     iterations=    17 aa    -0.967141        -1.53177         1.55570    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.27319267     iterations=    11 aa    -0.153580        -1.01973         1.16456    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18999268     iterations=     6 aa     -1.87185        0.186114         1.20599    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81590966     iterations=    11 aa      1.82059         1.94517        -1.39110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86529487     iterations=    14 aa     0.649697E-01    -2.21987       -0.984258    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39620025     iterations=     7 aa      1.95026        -2.29896        0.188293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28098530     iterations=     7 aa      1.15463        0.615292E-01     2.71450    
guidesymopt> BEST orientation guidesym value     -21.27319267     for aa    -0.1535800109        -1.019730251         1.164560308     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2880887     RMS=    0.5303262065E-02
guidesymcheck> mean and sd:         0.4129269504        0.3556165399 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.9399571615        1.9399571615       -3.9566188770
guidesymcheck> mean and sd:         0.4065420959        0.3384333783 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        1.4456086668        2.2033903524       -3.3294334985
      59        1.5042928498        3.4442500113       -3.9566188770
guidesymcheck> suggest replacing atom       59 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79128 E=     -119.9812410101 steps=   51 RMS= 0.64397E-02                               t=     4680.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79129 E=     -119.1396748351 steps=   74 RMS= 0.75691E-02                               t=     4680.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79130 E=    -119.243820692795     steps=   80 RMS= 0.75107E-02 Markov E=    -120.288088703265     t=     4680.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79131 E=    -119.674769791683     steps=  139 RMS= 0.58445E-02 Markov E=    -120.288088703265     t=     4680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79132 E=    -119.717114875721     steps=   76 RMS= 0.64502E-02 Markov E=    -120.288088703265     t=     4680.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79133 E=    -119.830951628930     steps=  146 RMS= 0.65983E-02 Markov E=    -120.288088703265     t=     4680.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79134 E=    -119.941425041347     steps=  120 RMS= 0.78784E-02 Markov E=    -120.288088703265     t=     4680.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79135 E=    -119.592225238220     steps=  151 RMS= 0.69535E-02 Markov E=    -120.288088703265     t=     4681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79136 E=    -118.913620801486     steps=   80 RMS= 0.56774E-02 Markov E=    -120.288088703265     t=     4681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79137 E=    -119.732593512033     steps=   94 RMS= 0.79382E-02 Markov E=    -120.288088703265     t=     4681.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79138 E=    -119.693412372901     steps=  114 RMS= 0.61010E-02 Markov E=    -120.288088703265     t=     4681.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79139 E=    -119.063285804015     steps=   97 RMS= 0.64565E-02 Markov E=    -120.288088703265     t=     4681.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79140 E=    -119.483993279537     steps=  184 RMS= 0.79403E-02 Markov E=    -120.288088703265     t=     4681.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79141 E=    -119.996988781768     steps=  146 RMS= 0.77000E-02 Markov E=    -120.288088703265     t=     4681.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79142 E=    -120.137698558490     steps=  108 RMS= 0.68849E-02 Markov E=    -120.288088703265     t=     4681.4
guidesymopt> initial guidesym value for identity orientation=    -20.50173641    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28745687    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.71902088     iterations=     7 aa     0.917141        0.309232         1.51001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.77361484     iterations=    16 aa    -0.877957         1.99894       -0.303379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71902088     iterations=    17 aa     -1.85591         1.31547       -0.137272    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.13581626     iterations=    14 aa     -1.53074         2.50725        -1.55458    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.13581626     iterations=    11 aa     -2.31331        0.403799        -1.00241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.28745687     iterations=    20 aa    -0.626294       -0.732936        0.117608    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28745687     iterations=    10 aa    -0.931154       -0.346764       -0.815326    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.28745687     iterations=     9 aa     -1.07296        0.891956        -2.66083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77361484     iterations=    11 aa      1.34210         2.14968        -1.26852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41825276     iterations=    15 aa      2.67440         1.57474       -0.774652    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42087922     iterations=     8 aa      1.19048        0.280994        0.933194    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28745687     iterations=     8 aa      2.30247        -1.08578        -1.25896    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.13581626     iterations=     5 aa     -2.09638       -0.655126       -0.502148    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60658333     iterations=    10 aa    -0.925961        -1.25074         1.71733    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24015838     iterations=    10 aa    -0.995487        -1.19051        0.255039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41825276     iterations=     9 aa    -0.618052E-01   -0.539364        -1.49411    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78914919     iterations=     9 aa    -0.654165        -1.17616        -2.39248    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71902088     iterations=     8 aa     0.870026       -0.155455        0.579202    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49621674     iterations=    14 aa     -2.08591        0.284979E-01     1.85613    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77361484     iterations=    12 aa     0.107095         2.28641       -0.805029    
guidesymopt> BEST orientation guidesym value     -21.28745687     for aa      2.302469386        -1.085780230        -1.258963714     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1376986     RMS=    0.6884935436E-02
guidesymcheck> mean and sd:         0.4029497925        0.3391612303 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.7854276314        1.7854276314       -3.7168087013
guidesymcheck> mean and sd:         0.4023641057        0.3363459635 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.7212790232        1.9407949637       -3.8913404329
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79143 E=    -120.235364916988     steps=   74 RMS= 0.56084E-02 Markov E=    -120.137698558490     t=     4681.5
guidesymopt> initial guidesym value for identity orientation=    -20.40093102    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51169889    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78021407     iterations=    13 aa     -1.12672       -0.375744         2.33035    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66418132     iterations=    19 aa     0.727708         2.39544        0.549308    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37591541     iterations=    11 aa     -1.58005        -1.33806         1.76838    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.98196929     iterations=     9 aa     0.814791        0.546276       -0.149716    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43907418     iterations=    12 aa     0.764652        -1.49725        -1.78444    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01114937     iterations=    11 aa      2.02085        0.810126       -0.413804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78021407     iterations=     9 aa    -0.532090        0.735552        0.202596E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39119071     iterations=    19 aa     0.371637        -2.90522        0.301133    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42932854     iterations=     7 aa     0.461695         1.44948        -2.19711    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33208604     iterations=     8 aa     0.526792        -1.54895       -0.533814    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65128904     iterations=     8 aa     -1.14547         2.34249        -1.71773    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51169889     iterations=    18 aa    -0.254608         3.18453        0.907098E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66873580     iterations=    27 aa    -0.473919E-01   -0.537846         1.65993    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.98196929     iterations=    14 aa      1.02949        -2.36155         1.32750    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33208604     iterations=     6 aa      1.55269       -0.614424        0.798012    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44835777     iterations=    15 aa    -0.810666        -1.32434       -0.765126    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41251338     iterations=    10 aa     -1.10012         1.50045        -1.66311    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98196929     iterations=     8 aa    -0.984183        -1.97310        0.496654    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52580772     iterations=    22 aa      2.13895        0.960369        0.832745    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43907418     iterations=    14 aa     0.838403E-01     1.97215         2.33288    
guidesymopt> BEST orientation guidesym value     -21.01114937     for aa      2.020850216        0.8101260180       -0.4138043918     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2353649     RMS=    0.5608406209E-02
guidesymcheck> mean and sd:         0.4659902694        0.5018057748 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        3.6923121573        3.6923121573       -3.8572813869
guidesymcheck> mean and sd:         0.4492538050        0.3685565906 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.2647505593        2.5038763078       -3.5130507169
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79144 E=    -120.067051162969     steps=  148 RMS= 0.78119E-02 Markov E=    -120.235364916988     t=     4681.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79145 E=    -118.806266180542     steps=  111 RMS= 0.77838E-02 Markov E=    -120.235364916988     t=     4681.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79146 E=    -119.698161029422     steps=  139 RMS= 0.67533E-02 Markov E=    -120.235364916988     t=     4681.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79147 E=    -120.448876168281     steps=   90 RMS= 0.62395E-02 Markov E=    -120.235364916988     t=     4681.8
guidesymopt> initial guidesym value for identity orientation=    -20.58580023    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80308949    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51535689     iterations=    17 aa      1.59200       -0.106361         1.96272    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.67176042     iterations=    10 aa      2.34465        -1.35737       -0.867228    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80308949     iterations=    15 aa      3.07900        0.161080        0.625015E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34316749     iterations=     9 aa      1.37178        -2.26297        0.105660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75816809     iterations=    28 aa      1.12827        0.872948         2.79177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39932864     iterations=     8 aa      1.50731        0.348792        -2.81904    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39575820     iterations=    17 aa      1.02286       -0.919661       -0.984724    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38928776     iterations=     9 aa    -0.211428       -0.598243        -2.00960    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58817072     iterations=    19 aa    -0.618181         1.22874        0.811561    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54899262     iterations=     7 aa     0.234782        -2.56350        -1.13965    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57029647     iterations=    17 aa      2.36697        0.539639        -1.81242    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57029647     iterations=    15 aa     0.737434        -1.10364        0.783182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48993342     iterations=    13 aa     -2.83840       -0.366974       -0.589715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25337428     iterations=     6 aa    -0.633242         1.44247       -0.287967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58817072     iterations=    13 aa     -1.34904        0.798176         1.73570    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48993342     iterations=     5 aa      2.03313        -2.05331        0.619581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30895195     iterations=     8 aa      1.71163        0.544484E-01    0.316936    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.85919626     iterations=     7 aa      1.70757        -1.47226        0.133586    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24035957     iterations=     8 aa    -0.736447        0.923204        -1.89454    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51383857     iterations=    10 aa     0.435734        -2.29230         2.24054    
guidesymopt> BEST orientation guidesym value     -20.85919626     for aa      1.707569303        -1.472257788        0.1335862147     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4488762     RMS=    0.6239467350E-02
guidesymcheck> mean and sd:         0.4639273146        0.3505162006 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.5425148107        1.5425148107       -3.3496600201
      30        1.6172783484        1.6172783484       -3.4708260404
guidesymcheck> suggest replacing atom       30 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79148 E=     -118.9791426077 steps=   73 RMS= 0.71611E-02                               t=     4681.9
guidesymcheck> suggest replacing atom       49 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79149 E=     -119.1980160219 steps=   85 RMS= 0.73169E-02                               t=     4681.9
guidesymcheck> mean and sd:         0.4745062420        0.3710139242 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7534657041        2.5432824973       -2.9607107674
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79150 E=    -119.860132544507     steps=   72 RMS= 0.78144E-02 Markov E=    -120.448876168281     t=     4682.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79151 E=    -120.351223488806     steps=  131 RMS= 0.54754E-02 Markov E=    -120.448876168281     t=     4682.1
guidesymopt> initial guidesym value for identity orientation=    -20.68886986    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30708637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62013610     iterations=     6 aa    -0.213360       -0.873293         2.94758    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.05012034     iterations=    18 aa    -0.214168         2.40066         1.13544    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.97762570     iterations=    14 aa    -0.528877         2.34802       -0.559195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01408200     iterations=     6 aa      1.43056         1.03150        -2.54110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01408200     iterations=    10 aa     0.217637         1.30595        -1.31525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73957755     iterations=     6 aa     0.174086         1.70880       -0.706631    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77598927     iterations=    11 aa     -1.29970         1.43742        0.822546    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.97762570     iterations=     8 aa     0.933541        0.379841         2.16581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77911301     iterations=    12 aa    -0.752649        0.773328         2.27956    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77911301     iterations=    18 aa     0.642484        0.571025       -0.724479    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.90072723     iterations=     6 aa      1.84591        -1.72397         1.76366    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.95121883     iterations=     7 aa     -2.00467        0.933482        0.478180    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62013610     iterations=    17 aa    -0.551897        0.221494       -0.336542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.97762570     iterations=    15 aa     0.913614        0.634322         2.56009    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60796152     iterations=    16 aa    -0.336802        0.192832        -3.07782    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81318831     iterations=    11 aa      2.17474        0.106446        0.438328    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88221293     iterations=    10 aa    -0.758825E-01   -0.967565E-01     2.39366    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95121883     iterations=     7 aa     -2.18711        -1.61103         1.42851    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.05012034     iterations=    18 aa    -0.224384         2.40192         1.13917    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05012034     iterations=    11 aa      2.22081       -0.806942        -1.04725    
guidesymopt> BEST orientation guidesym value     -21.30708637     for aa      2.360548391         1.091202940         1.221891828     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.3512235     RMS=    0.5475377802E-02
guidesymcheck> mean and sd:         0.4320388711        0.3344445735 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4358136336        1.4358136336       -3.5540238832
guidesymcheck> mean and sd:         0.4269257251        0.3408671530 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.5261313490        2.9619449826       -3.5540238832
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79152 E=    -120.015634787023     steps=  129 RMS= 0.66015E-02 Markov E=    -120.351223488806     t=     4682.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79153 E=    -118.820508284284     steps=   80 RMS= 0.70296E-02 Markov E=    -120.351223488806     t=     4682.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79154 E=    -119.155414372895     steps=  139 RMS= 0.57078E-02 Markov E=    -120.351223488806     t=     4682.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79155 E=    -120.154578097027     steps=   79 RMS= 0.74715E-02 Markov E=    -120.351223488806     t=     4682.3
guidesymopt> initial guidesym value for identity orientation=    -20.53910766    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66450086    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72983625     iterations=     8 aa    -0.631540         1.35087        0.566126    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46727798     iterations=     6 aa      1.07671        0.586079        0.252086    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.70048946     iterations=    17 aa      1.92515         1.36517         1.04460    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.89656682     iterations=    13 aa    -0.375874E-01     2.30976       -0.783591    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69833073     iterations=    11 aa     -1.30665        -1.33933         1.01831    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70048946     iterations=    12 aa      2.14486        0.629254        0.706478    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75889828     iterations=    12 aa     0.652030       -0.460736       -0.281115E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.01195626     iterations=    11 aa     0.164545        -1.14076         1.66271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51051028     iterations=    15 aa      1.24307         1.02478         1.52529    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84489589     iterations=    20 aa    -0.770819        0.891398        -2.55138    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.89656682     iterations=    13 aa     -1.02214        -3.12255         1.46837    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98263461     iterations=    14 aa     0.925608       -0.501553        -2.77032    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.87166607     iterations=     9 aa     0.413814        0.932835        0.757957E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84616537     iterations=    10 aa      1.94335        -1.36627        0.876690    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01195626     iterations=    11 aa     -1.11613        0.924584        -2.61866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89656682     iterations=    16 aa     -1.58265         1.51718        0.792298E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36850894     iterations=    22 aa    -0.849466        0.381333        0.745844    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57785625     iterations=    11 aa    -0.491401        0.917161E-01     1.91573    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.84616537     iterations=     7 aa     -1.17237        0.232532         2.27519    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69833073     iterations=    18 aa    -0.285936E-01    -2.32231         1.92487    
guidesymopt> BEST orientation guidesym value     -21.36850894     for aa    -0.8494657576        0.3813325677        0.7458442378     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1545781     RMS=    0.7471512086E-02
guidesymcheck> mean and sd:         0.4119393926        0.3312461793 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.4905421136        1.4905421136       -3.0798028760
guidesymcheck> mean and sd:         0.4030896244        0.3266981928 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.4172318508        2.9077739644       -3.0798028760
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79156 E=    -119.367611138084     steps=  118 RMS= 0.66110E-02 Markov E=    -120.154578097027     t=     4682.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79157 E=    -121.353070185213     steps=   72 RMS= 0.69256E-02 Markov E=    -120.154578097027     t=     4682.5
guidesymopt> initial guidesym value for identity orientation=    -20.61630685    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.37812578    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88405634     iterations=    11 aa     -1.86253        0.962030        0.468153    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58373736     iterations=    12 aa     -1.99459        -1.91039        0.588355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51959690     iterations=    10 aa     -2.24431        0.325289         1.64945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69060015     iterations=     6 aa     -1.10376         1.09757         1.88762    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.01309600     iterations=    15 aa     -1.67925         2.20869        -1.49316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63045865     iterations=    10 aa    -0.133093        0.469988         1.49812    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63045865     iterations=    10 aa     0.212132        0.389029       -0.246948E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69060015     iterations=    11 aa     -2.09338       -0.381700        -1.37524    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.16768323     iterations=     7 aa     0.884594        -1.13548         2.50356    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.16768323     iterations=    13 aa     0.434747        -1.18360         1.99035    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88405634     iterations=    11 aa      1.25636        0.217115         1.82568    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77008357     iterations=     6 aa     -1.19313        -2.90137       -0.303336    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88405634     iterations=     8 aa    -0.434067        -1.21072        -1.86976    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59135724     iterations=     9 aa      1.41588         1.52583         1.32772    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58316445     iterations=    18 aa    -0.106845         2.19215        0.368634    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67969364     iterations=     9 aa    -0.721097        -1.66378         1.49976    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63261182     iterations=    12 aa    -0.594657        -2.11210        0.465644E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.37812578     iterations=    15 aa      2.15051         1.72682         1.35084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.99334964     iterations=    10 aa      1.38701         1.94976        0.407629    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67263567     iterations=     7 aa      2.24453         1.67413        -1.20331    
guidesymopt> BEST orientation guidesym value     -21.37812578     for aa    -0.9008751305E-01    0.9757253677        -1.229811161     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3530702     RMS=    0.6925597167E-02
guidesymcheck> mean and sd:         0.4239138780        0.3237955388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.5768549163        1.5768549163       -3.7151354679
guidesymcheck> mean and sd:         0.4284287598        0.3461443467 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9337481147        2.2062465535       -3.4347284772
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79158 E=    -120.098829736940     steps=   72 RMS= 0.51811E-02 Markov E=    -121.353070185213     t=     4682.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79159 E=    -120.506867743515     steps=   69 RMS= 0.49454E-02 Markov E=    -121.353070185213     t=     4682.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79160 E=    -121.473491636543     steps=   63 RMS= 0.46653E-02 Markov E=    -121.353070185213     t=     4682.6
guidesymopt> initial guidesym value for identity orientation=    -20.65928684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.33613276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.63187070     iterations=    19 aa    -0.222585        0.517298        -1.17731    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.33613276     iterations=    20 aa     -1.03492       -0.619973E-01     1.62404    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.98426338     iterations=    13 aa      1.88282        -2.11676         1.51005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.33613276     iterations=    24 aa    -0.595353        0.695549       -0.770879E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.20806175     iterations=     6 aa     -1.13504        0.828363        -2.48489    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55933271     iterations=    15 aa     0.337946        0.584135         2.35670    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20806175     iterations=     5 aa     -1.22003         2.22202         1.36145    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70563537     iterations=     7 aa     0.957218        -1.68615        -1.73923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65678059     iterations=     9 aa     0.394496         1.22361        0.888593E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.97255685     iterations=    12 aa      1.51378        -2.18504        0.886770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75881075     iterations=    20 aa     0.124905        0.678279E-01    -2.63287    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.98426338     iterations=    13 aa     -2.18118       -0.375688       -0.549895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59197325     iterations=     7 aa     -1.34455        0.218187E-01    0.270248    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.66575699     iterations=     8 aa     -2.33201        -1.36543       -0.329230    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89223234     iterations=     9 aa      1.08325       -0.164406        0.990094    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.89223234     iterations=    15 aa     -2.18887        0.120685        0.758080    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.20806175     iterations=    10 aa     0.117932        -1.14966         1.61909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55933271     iterations=    13 aa     -1.57511        -2.37025        0.697017    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.33613276     iterations=    16 aa    -0.446811        0.808747       -0.454444    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.98426338     iterations=    10 aa    -0.926146         1.17146         2.79385    
guidesymopt> BEST orientation guidesym value     -21.33613276     for aa     0.6299845044E-02     1.002604170        -1.396062474     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4734916     RMS=    0.4665291309E-02
guidesymcheck> mean and sd:         0.4256843342        0.3040526932 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4454723321        0.3388833120 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5477702205        1.9935207300       -3.4005025752
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79161 E=    -119.723358931875     steps=   75 RMS= 0.73629E-02 Markov E=    -121.473491636543     t=     4682.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79162 E=    -120.430688619588     steps=   86 RMS= 0.77933E-02 Markov E=    -121.473491636543     t=     4682.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79163 E=    -121.545935704437     steps=   45 RMS= 0.61788E-02 Markov E=    -121.473491636543     t=     4682.8
guidesymopt> initial guidesym value for identity orientation=    -20.38459549    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51988186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74309776     iterations=    12 aa    -0.140064E-01     1.14204         1.67396    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.80200001     iterations=    10 aa    -0.813280        0.164903        -1.40329    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51988186     iterations=    23 aa     0.280472        0.247112        -4.03068    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08120064     iterations=    16 aa     0.128806         1.02601        -1.59450    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.08120064     iterations=    15 aa    -0.402653        -2.37970       -0.939141    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65150544     iterations=    17 aa    -0.434132        -2.33207        0.626427    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33276095     iterations=    11 aa     0.376653        -2.04469       -0.168980    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85896864     iterations=    13 aa     0.812882         2.01549        0.499263    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57754034     iterations=    11 aa     0.426964        -1.60760        0.306310    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.65150544     iterations=    10 aa     0.758635        -2.44802         1.04133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29086097     iterations=     9 aa     0.381716        0.518374         2.09709    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33867694     iterations=     7 aa     -1.56749        0.188489       -0.450570    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52247988     iterations=     8 aa     0.436899       -0.702892        0.147132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52247988     iterations=    16 aa     0.931778       -0.169140         1.70852    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44679617     iterations=     8 aa      1.64195       -0.428761        -2.35967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.80200001     iterations=     6 aa     0.278612       -0.974675         2.45501    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53657992     iterations=    11 aa    -0.581351        0.772378        -1.06187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71756446     iterations=    14 aa    -0.633066         1.22856         2.12846    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85896864     iterations=    19 aa     0.103115        -1.14441         1.62950    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53657992     iterations=    11 aa    -0.596573        0.755584        -1.01933    
guidesymopt> BEST orientation guidesym value     -21.08120064     for aa     0.1288059507         1.026006945        -1.594501245     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5459357     RMS=    0.6178754147E-02
guidesymcheck> mean and sd:         0.4341691659        0.3012712211 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.3435337887        1.3435337887       -4.0878463924
guidesymcheck> mean and sd:         0.4388854483        0.3139603165 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6423405266        2.0820212869       -3.4761543638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79164 E=    -119.927747694479     steps=  133 RMS= 0.75816E-02 Markov E=    -121.545935704437     t=     4682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79165 E=    -121.546580773742     steps=   52 RMS= 0.68887E-02 Markov E=    -121.545935704437     t=     4682.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79166 E=    -121.255956116898     steps=   67 RMS= 0.59908E-02 Markov E=    -121.546580773742     t=     4683.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79167 E=    -121.008402620937     steps=   85 RMS= 0.73137E-02 Markov E=    -121.546580773742     t=     4683.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79168 E=    -120.919633075938     steps=   74 RMS= 0.64164E-02 Markov E=    -121.546580773742     t=     4683.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79169 E=    -121.545892394876     steps=   75 RMS= 0.76324E-02 Markov E=    -121.546580773742     t=     4683.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79170 E=    -121.473528962887     steps=   53 RMS= 0.41786E-02 Markov E=    -121.545892394876     t=     4683.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79171 E=    -120.450424492982     steps=   82 RMS= 0.52049E-02 Markov E=    -121.545892394876     t=     4683.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79172 E=    -120.173989766037     steps=   86 RMS= 0.66468E-02 Markov E=    -121.545892394876     t=     4683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79173 E=    -121.207061414823     steps=   83 RMS= 0.67967E-02 Markov E=    -121.545892394876     t=     4683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79174 E=    -121.060752524645     steps=   76 RMS= 0.54350E-02 Markov E=    -121.545892394876     t=     4683.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79175 E=    -121.546670093438     steps=   82 RMS= 0.78805E-02 Markov E=    -121.545892394876     t=     4683.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79176 E=    -121.149911168056     steps=   53 RMS= 0.42019E-02 Markov E=    -121.546670093438     t=     4683.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79177 E=    -121.543328621954     steps=  112 RMS= 0.78136E-02 Markov E=    -121.546670093438     t=     4683.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79178 E=    -121.545871955177     steps=   70 RMS= 0.74052E-02 Markov E=    -121.543328621954     t=     4683.5
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79179 E=    -120.715131732990     steps=   77 RMS= 0.44930E-02 Markov E=    -121.545871955177     t=     4683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79180 E=    -120.677368857881     steps=   61 RMS= 0.65100E-02 Markov E=    -121.545871955177     t=     4683.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79181 E=    -118.577068790064     steps=  126 RMS= 0.75403E-02 Markov E=    -121.545871955177     t=     4683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79182 E=    -121.048478616840     steps=   49 RMS= 0.58271E-02 Markov E=    -121.545871955177     t=     4683.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79183 E=    -121.035573996985     steps=  108 RMS= 0.66162E-02 Markov E=    -121.545871955177     t=     4683.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79184 E=    -120.402044901832     steps=   87 RMS= 0.65462E-02 Markov E=    -121.545871955177     t=     4683.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79185 E=    -121.546165237753     steps=   89 RMS= 0.59013E-02 Markov E=    -121.545871955177     t=     4683.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79186 E=    -121.545533852743     steps=   73 RMS= 0.75934E-02 Markov E=    -121.546165237753     t=     4683.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79187 E=    -121.546402283530     steps=   79 RMS= 0.58013E-02 Markov E=    -121.545533852743     t=     4684.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79188 E=    -119.258618775296     steps=  120 RMS= 0.68487E-02 Markov E=    -121.546402283530     t=     4684.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79189 E=    -118.975419061683     steps=  111 RMS= 0.65732E-02 Markov E=    -121.546402283530     t=     4684.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79190 E=    -121.546042901190     steps=   83 RMS= 0.61013E-02 Markov E=    -121.546402283530     t=     4684.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79191 E=    -121.207072554099     steps=   64 RMS= 0.63072E-02 Markov E=    -121.546042901190     t=     4684.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79192 E=    -120.578885692508     steps=  170 RMS= 0.78564E-02 Markov E=    -121.546042901190     t=     4684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79193 E=    -121.036498465633     steps=   65 RMS= 0.64641E-02 Markov E=    -121.546042901190     t=     4684.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79194 E=    -120.728259567587     steps=   64 RMS= 0.60212E-02 Markov E=    -121.546042901190     t=     4684.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79195 E=    -120.117594102038     steps=   93 RMS= 0.50735E-02 Markov E=    -121.546042901190     t=     4684.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79196 E=    -119.398392652573     steps=  101 RMS= 0.44101E-02 Markov E=    -121.546042901190     t=     4684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79197 E=    -119.831724092234     steps=   69 RMS= 0.68545E-02 Markov E=    -121.546042901190     t=     4684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79198 E=    -121.546867469869     steps=   49 RMS= 0.48339E-02 Markov E=    -121.546042901190     t=     4684.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79199 E=    -121.546748013572     steps=   58 RMS= 0.64356E-02 Markov E=    -121.546867469869     t=     4684.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79200 E=    -121.546106799923     steps=   60 RMS= 0.74428E-02 Markov E=    -121.546748013572     t=     4684.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79201 E=    -119.786525063649     steps=  101 RMS= 0.66733E-02 Markov E=    -121.546106799923     t=     4684.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79202 E=    -121.545682556273     steps=   79 RMS= 0.79878E-02 Markov E=    -121.546106799923     t=     4684.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79203 E=    -120.564648918401     steps=   68 RMS= 0.69876E-02 Markov E=    -121.545682556273     t=     4684.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79204 E=    -121.546137824153     steps=   48 RMS= 0.73941E-02 Markov E=    -121.545682556273     t=     4684.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79205 E=    -119.958758410871     steps=   77 RMS= 0.76099E-02 Markov E=    -121.546137824153     t=     4684.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79206 E=    -121.441142222968     steps=   61 RMS= 0.52887E-02 Markov E=    -121.546137824153     t=     4684.9
guidesymopt> initial guidesym value for identity orientation=    -20.25961547    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47248716    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92913266     iterations=     9 aa     -1.14378       -0.215727        -1.08708    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.19298250     iterations=    18 aa      2.27790       -0.462829        0.631125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44633467     iterations=     8 aa     -1.43751         1.47286       -0.552430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73230137     iterations=    11 aa     -2.29778       -0.737692         1.43615    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.19298250     iterations=    14 aa     -1.00467       -0.416711E-01     1.55608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59466249     iterations=    12 aa     -2.44051        0.168446        0.735306    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.91642811     iterations=    15 aa     -1.85489         2.17375         1.46280    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26482675     iterations=    10 aa      1.17505         2.49874       -0.844485E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76608056     iterations=     6 aa     0.881982        -2.34361         1.36857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56253087     iterations=    15 aa     0.735346         1.14253       -0.279767    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57309420     iterations=    12 aa     -1.10893         1.33436        -1.11832    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33175673     iterations=    11 aa     -1.05513         1.10041       -0.440109    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.19298250     iterations=     7 aa      1.35744        -1.79106       -0.132584    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19298250     iterations=    13 aa     0.723944E-01     1.00361        -1.56055    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63153597     iterations=    12 aa     -2.07809        0.613120        0.487842    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.76608056     iterations=    12 aa      1.02868        0.269123       -0.721105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.76608056     iterations=    10 aa     0.474978        0.960949        0.830516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24137445     iterations=     9 aa    -0.117480         2.37295         1.67824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73230137     iterations=    12 aa      1.31779         1.16757         2.79730    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.19298250     iterations=    12 aa     -1.04688       -0.412766         2.15610    
guidesymopt> BEST orientation guidesym value     -21.19298250     for aa     -1.004667529       -0.4167109236E-01     1.556075454     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.4411422     RMS=    0.5288685860E-02
guidesymcheck> mean and sd:         0.4319999820        0.3104923769 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4573374288        0.3587844243 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.5572765007        2.0411863329       -3.9905702169
      20        1.5930661349        2.0800012154       -3.4644717807
guidesymcheck> suggest replacing atom       20 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79207 E=     -120.4017064421 steps=   61 RMS= 0.67114E-02                               t=     4685.0
guidesymcheck> suggest replacing atom       59 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79208 E=     -119.7348710437 steps=   69 RMS= 0.62202E-02                               t=     4685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79209 E=    -120.010815870124     steps=   75 RMS= 0.59405E-02 Markov E=    -121.441142222968     t=     4685.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79210 E=    -120.322772472956     steps=   82 RMS= 0.68655E-02 Markov E=    -121.441142222968     t=     4685.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79211 E=    -120.807953418584     steps=  104 RMS= 0.68026E-02 Markov E=    -121.441142222968     t=     4685.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79212 E=    -120.680783758311     steps=  106 RMS= 0.58483E-02 Markov E=    -121.441142222968     t=     4685.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79213 E=    -120.227612798707     steps=   95 RMS= 0.58991E-02 Markov E=    -121.441142222968     t=     4685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79214 E=    -121.441224390155     steps=   50 RMS= 0.59833E-02 Markov E=    -121.441142222968     t=     4685.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79215 E=    -121.246642236272     steps=   79 RMS= 0.57946E-02 Markov E=    -121.441224390155     t=     4685.3
guidesymopt> initial guidesym value for identity orientation=    -20.16838586    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52875455    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36752296     iterations=     8 aa    -0.858020       -0.367354         2.83382    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.87714005     iterations=    18 aa     -1.26903        0.573014        -2.07713    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23249553     iterations=     9 aa      1.91451        -1.01396        0.959274    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41812462     iterations=    13 aa     -1.12625       -0.394232        -2.76105    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38154452     iterations=    16 aa     0.223097        -1.69871        -1.42157    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05844609     iterations=    12 aa      2.41120        0.905008         1.15316    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61490990     iterations=     8 aa     -2.23868        -1.20304         1.28964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50521834     iterations=    15 aa     -1.00623        -1.24176       -0.331371    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23188399     iterations=     7 aa     0.197720         1.81675        -2.15123    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87714005     iterations=     7 aa      1.91038        0.775032       -0.477332    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60845187     iterations=    14 aa    -0.356968        -1.80721        -2.53250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41812462     iterations=    13 aa    -0.495241       -0.766064        -1.57279    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41812462     iterations=     9 aa     0.313051       -0.753687        0.245053    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49214621     iterations=    13 aa     -1.01915        -1.65255         1.68610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52833363     iterations=    18 aa    -0.439877        -2.70603        -1.09292    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.05844609     iterations=    11 aa    -0.721432        0.542143        0.356710    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.89872927     iterations=    12 aa     -1.03008        0.926284E-01    -1.25982    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61490990     iterations=    27 aa      1.06623        0.906456         2.60945    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.87714005     iterations=    13 aa      1.29777         1.56208        0.140095    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35428020     iterations=     9 aa    -0.776553         3.15840        0.263676    
guidesymopt> BEST orientation guidesym value     -21.05844609     for aa      2.411202003        0.9050077836         1.153158106     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2466422     RMS=    0.5794646436E-02
guidesymcheck> mean and sd:         0.4649474264        0.3793064202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.9550073657        1.9550073657       -3.6405750166
guidesymcheck> mean and sd:         0.4539458523        0.3756550202 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9149886065        2.4741498136       -3.7058101939
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79216 E=    -120.964973244330     steps=   62 RMS= 0.68706E-02 Markov E=    -121.246642236272     t=     4685.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79217 E=    -119.400449730209     steps=  106 RMS= 0.49291E-02 Markov E=    -121.246642236272     t=     4685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79218 E=    -120.629341368401     steps=   93 RMS= 0.71633E-02 Markov E=    -121.246642236272     t=     4685.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79219 E=    -120.301012974237     steps=  108 RMS= 0.56104E-02 Markov E=    -121.246642236272     t=     4685.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79220 E=    -120.238241349275     steps=  228 RMS= 0.78529E-02 Markov E=    -121.246642236272     t=     4685.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79221 E=    -121.251329414553     steps=  121 RMS= 0.79989E-02 Markov E=    -121.246642236272     t=     4685.8
guidesymopt> initial guidesym value for identity orientation=    -20.17502619    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62192847    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.62192847     iterations=    12 aa    -0.263939E-01    0.968834        -2.05026    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92532949     iterations=     8 aa     0.554859E-01    -1.12480         1.84754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21726000     iterations=    13 aa     0.379203         2.74908       -0.118384    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.70717796     iterations=    17 aa    -0.224644        -1.79556        0.402902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40804748     iterations=    10 aa     0.138752E-01    0.635845       -0.992021    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82228924     iterations=     9 aa     0.227721        0.780399        0.680363    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87687112     iterations=    12 aa    -0.972528         2.20683         1.34246    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62490131     iterations=    16 aa      1.07623       -0.103775E-01     1.44468    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.15323015     iterations=     5 aa     0.185489        -1.45700        -2.59645    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54390046     iterations=     9 aa      1.92922         1.39934        0.801145    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29951415     iterations=    22 aa     -1.56178       -0.440971         2.37787    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62490131     iterations=    14 aa     -1.97112        -1.97382         1.47811    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46828625     iterations=    10 aa     -2.61009        0.384776E-01    0.722527    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24739644     iterations=     8 aa     -2.38530        -1.52198       -0.223843E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38931185     iterations=     9 aa     0.512657         1.96790        -1.87986    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54390046     iterations=    16 aa    -0.597695       -0.936933         2.11666    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13680705     iterations=    12 aa     0.610091        -2.21331       -0.493699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.71204365     iterations=    10 aa     -2.28573         1.00408       -0.942748    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35353970     iterations=     7 aa    -0.151746        0.359492        -2.02396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62490131     iterations=    13 aa      1.13410        0.471671         2.15612    
guidesymopt> BEST orientation guidesym value     -21.13680705     for aa     0.6100905890        -2.213310776       -0.4936987481     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2513294     RMS=    0.7998938739E-02
guidesymcheck> mean and sd:         0.4593015669        0.3814219213 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.8113824907        1.8113824907       -3.6613588399
guidesymcheck> mean and sd:         0.4496807210        0.3739506553 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.8694224448        2.4784104208       -3.7145012373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79222 E=    -119.943491832782     steps=   98 RMS= 0.60285E-02 Markov E=    -121.251329414553     t=     4685.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79223 E=    -120.377031457513     steps=  120 RMS= 0.64044E-02 Markov E=    -121.251329414553     t=     4685.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79224 E=    -120.727220372015     steps=  129 RMS= 0.68737E-02 Markov E=    -121.251329414553     t=     4686.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79225 E=    -121.276019736906     steps=   62 RMS= 0.76672E-02 Markov E=    -121.251329414553     t=     4686.0
guidesymopt> initial guidesym value for identity orientation=    -20.31967310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79945044    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75069687     iterations=    11 aa      1.11377         2.19859        -1.18374    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.02290711     iterations=    15 aa    -0.822559         1.29903        -2.91721    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76402170     iterations=    11 aa     -2.36043        0.189857         1.10460    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02290711     iterations=    18 aa    -0.806397E-01    -1.07971         1.54063    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.02290711     iterations=     9 aa     -1.06461        0.228620        -1.57735    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61164947     iterations=    13 aa    -0.552153        0.209551         1.45534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61141969     iterations=    15 aa     0.246860        -1.14220        -2.97059    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.02290711     iterations=    11 aa      2.29744       -0.430930       -0.912233    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02290711     iterations=    14 aa    -0.971887       -0.216784       -0.796077    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.76402170     iterations=     8 aa     0.611525       -0.810697        0.286822    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76402170     iterations=     8 aa     0.698647       -0.746617        0.480039    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34445348     iterations=    15 aa    -0.628711        -1.51937        0.906020    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56495740     iterations=    14 aa      2.65553         1.10964        0.158062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34445348     iterations=    19 aa      1.65032        0.185211E-02   -0.923298    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60855784     iterations=    14 aa     -1.45610        0.769129       -0.575498    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.02290711     iterations=    18 aa     0.449822        -1.18147         2.30819    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.60855784     iterations=    17 aa     -1.56667       -0.550722        0.690019    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82019017     iterations=    24 aa     -2.35921        0.460894       -0.790529    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.98516056     iterations=    13 aa     0.795618        -1.19700         2.27284    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56495740     iterations=    16 aa      2.62455        -1.18636       -0.167096    
guidesymopt> BEST orientation guidesym value     -21.02290711     for aa     -1.064608695        0.2286197242        -1.577345192     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2760197     RMS=    0.7667176793E-02
guidesymcheck> mean and sd:         0.4523329346        0.3245681341 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4769265851        0.3614702299 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6287522229        1.8249537447       -3.5436946542
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79226 E=    -120.457804766152     steps=   77 RMS= 0.59890E-02 Markov E=    -121.276019736906     t=     4686.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79227 E=    -121.276787090180     steps=  110 RMS= 0.72295E-02 Markov E=    -121.276019736906     t=     4686.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79228 E=    -121.140040497589     steps=   86 RMS= 0.57467E-02 Markov E=    -121.276787090180     t=     4686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79229 E=    -119.132356158501     steps=  113 RMS= 0.77611E-02 Markov E=    -121.276787090180     t=     4686.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79230 E=    -120.567358793377     steps=  114 RMS= 0.58086E-02 Markov E=    -121.276787090180     t=     4686.4
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79231 E=    -121.171002189160     steps=   44 RMS= 0.58146E-02 Markov E=    -121.276787090180     t=     4686.4
guidesymopt> initial guidesym value for identity orientation=    -20.35977760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70815007    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67631660     iterations=    13 aa     -1.36157        -1.96658         1.53950    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81248762     iterations=     6 aa    -0.420307         2.21831       -0.797753    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.10510378     iterations=    10 aa     0.459266         2.23115        0.800330    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.10510378     iterations=    29 aa    -0.687977       -0.705793        0.269994    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.77220060     iterations=     7 aa      2.32186         1.44624        -1.65110    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.10510378     iterations=    15 aa      2.28245       -0.422790       -0.919798    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.63143650     iterations=    13 aa     -1.54881       -0.594735        0.744478    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.76583456     iterations=     9 aa     0.872213        -1.34814        0.840894    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.70815007     iterations=    15 aa    -0.563113         2.37731       -0.306131    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42332793     iterations=     9 aa     0.732389        -1.41071       -0.926382    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51870067     iterations=    17 aa      2.68740        0.948709       -0.551888    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59843202     iterations=    11 aa      1.94857        -2.23418       -0.238341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51750013     iterations=    10 aa      1.35779         1.87029         1.15608    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.10510378     iterations=    13 aa     -1.04030        0.738971        -2.27771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79925710     iterations=    11 aa     -1.86249         1.73422        -1.35690    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42332793     iterations=    14 aa      1.57306        0.145890E-01    0.821829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59843202     iterations=     9 aa    -0.217798        0.888344E-01   -0.589178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76583456     iterations=    14 aa     -2.04229        0.336972         1.97265    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51422889     iterations=     6 aa     -1.16935       -0.890854        -1.38032    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.89713239     iterations=     6 aa     0.702717        0.664412       -0.360381E-01
guidesymopt> BEST orientation guidesym value     -21.10510378     for aa     -1.040297948        0.7389712135        -2.277707069     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1710022     RMS=    0.5814606441E-02
guidesymcheck> mean and sd:         0.4413176764        0.3158498212 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.4446316363        1.4446316363       -3.7131333089
guidesymcheck> mean and sd:         0.4659893543        0.3758386952 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.8625846331        2.0987020580       -3.5405534755
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79232 E=    -119.849338402740     steps=   78 RMS= 0.71646E-02 Markov E=    -121.171002189160     t=     4686.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79233 E=    -119.678261228064     steps=   63 RMS= 0.74125E-02 Markov E=    -121.171002189160     t=     4686.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79234 E=    -119.323814497342     steps=   76 RMS= 0.48038E-02 Markov E=    -121.171002189160     t=     4686.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79235 E=    -119.622012863003     steps=  141 RMS= 0.72579E-02 Markov E=    -121.171002189160     t=     4686.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79236 E=    -121.275431003792     steps=   76 RMS= 0.72710E-02 Markov E=    -121.171002189160     t=     4686.7
guidesymopt> initial guidesym value for identity orientation=    -20.35379125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76484712    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.83177897     iterations=    16 aa     -1.13960        -1.23218        -1.22764    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.08685348     iterations=    10 aa    -0.757806       -0.639088        0.482372E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.35134063     iterations=     8 aa      1.75146        0.286929         1.93444    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55862552     iterations=     9 aa    -0.881930        -1.07289       -0.997496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43130540     iterations=    10 aa     0.982634        0.916677        -2.08667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59436221     iterations=    23 aa    -0.229783        0.971093        -1.82830    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25328458     iterations=    12 aa    -0.874213        0.311767        0.834448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59874238     iterations=     9 aa    -0.170887       -0.166317         1.92308    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.83177897     iterations=     9 aa      1.15254         1.29821        -1.16835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69458250     iterations=    18 aa     0.849301       -0.859685       -0.776441    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.01235944     iterations=    11 aa    -0.446841        0.827490         2.15658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80031956     iterations=     8 aa     0.359603         2.17618       -0.934332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54616822     iterations=    12 aa    -0.598336         1.12147        -1.81078    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90885765     iterations=    14 aa     -1.34442        -1.69615        0.142946    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.25328458     iterations=    11 aa     0.763735E-03    -2.37994       -0.806913    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72029985     iterations=    16 aa     -2.50289       -0.326112        0.937151    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54616822     iterations=     9 aa    -0.620039         1.09837        -1.77011    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.08685348     iterations=    10 aa      1.90062        -1.87400        -1.43289    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.08685348     iterations=     9 aa     -1.08952        0.149631        -1.47450    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01235944     iterations=    14 aa     -2.51654       -0.250545       -0.735653    
guidesymopt> BEST orientation guidesym value     -21.25328458     for aa    -0.8742128422        0.3117665679        0.8344479849     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2754310     RMS=    0.7270958635E-02
guidesymcheck> mean and sd:         0.4569448962        0.3541396368 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6680680294        1.6680680294       -3.7543082500
guidesymcheck> mean and sd:         0.4788203858        0.3838337686 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6804171841        2.1965339656       -3.5575257069
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79237 E=    -121.074097577373     steps=   66 RMS= 0.57771E-02 Markov E=    -121.275431003792     t=     4686.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79238 E=    -120.116552525464     steps=   86 RMS= 0.70600E-02 Markov E=    -121.275431003792     t=     4686.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79239 E=    -119.868761198570     steps=   85 RMS= 0.58513E-02 Markov E=    -121.275431003792     t=     4686.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79240 E=    -119.056596581394     steps=  104 RMS= 0.49320E-02 Markov E=    -121.275431003792     t=     4687.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79241 E=    -121.277329253218     steps=   90 RMS= 0.63182E-02 Markov E=    -121.275431003792     t=     4687.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79242 E=    -120.094810994232     steps=  146 RMS= 0.55803E-02 Markov E=    -121.277329253218     t=     4687.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79243 E=    -120.625903272051     steps=   63 RMS= 0.73905E-02 Markov E=    -121.277329253218     t=     4687.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79244 E=    -121.073557103250     steps=   59 RMS= 0.79206E-02 Markov E=    -121.277329253218     t=     4687.2
guidesymopt> initial guidesym value for identity orientation=    -20.37837765    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76143469    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.24756938     iterations=    10 aa      1.91996         2.14457         1.38620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94605342     iterations=     9 aa      1.39379        -2.30317         1.01926    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66703929     iterations=    15 aa     -1.55283         1.11062       -0.554146    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.24756938     iterations=    24 aa    -0.952304        0.134911         1.20761    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.24756938     iterations=    11 aa    -0.874580        0.311242        0.836170    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78921094     iterations=     7 aa     0.419664        -1.05859         2.74568    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.12625878     iterations=    14 aa    -0.937852         2.35563         1.32629    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84422851     iterations=    14 aa    -0.182948         1.15502         2.18083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85878726     iterations=     8 aa      1.10698        0.184496         1.57033    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.24756938     iterations=    11 aa      1.21512        -1.89633       -0.225936    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66703929     iterations=    16 aa     -1.54457         1.12487       -0.565708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59814975     iterations=    11 aa      2.84534       -0.719045       -0.211401E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.84422851     iterations=    11 aa     0.106798         1.06130         1.72461    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.84422851     iterations=     8 aa     -2.06581         1.44403        -1.14382    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89597110     iterations=    13 aa     -1.72396         1.13858        0.442494    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.24756938     iterations=     9 aa    -0.494617        0.757662       -0.374315    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.24756938     iterations=     7 aa      2.39733        0.812125         1.09824    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85660284     iterations=     9 aa     -1.86765        -1.09877       -0.275777    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68672243     iterations=    14 aa    -0.979720         1.38079         1.75365    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54761882     iterations=    11 aa      1.62955        0.490842E-01    0.298784E-01
guidesymopt> BEST orientation guidesym value     -21.24756938     for aa      1.215124531        -1.896331826       -0.2259355735     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0735571     RMS=    0.7920576298E-02
guidesymcheck> mean and sd:         0.4734262939        0.3849875923 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6627089108        1.6627089108       -3.5587812373
guidesymcheck> mean and sd:         0.4549271731        0.3564111793 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.6633260902        2.1846500084       -3.7876943098
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79245 E=    -120.603915484899     steps=  127 RMS= 0.78559E-02 Markov E=    -121.073557103250     t=     4687.3
guidesymopt> initial guidesym value for identity orientation=    -20.02870565    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48409339    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43214079     iterations=     8 aa      1.08113       -0.322847        0.172766    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55236678     iterations=    10 aa     -2.01568        0.336823         1.98007    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.48409339     iterations=    10 aa     -2.19764        -1.21719         1.61034    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.84073498     iterations=     7 aa     -2.33945       -0.597690         1.04290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25287700     iterations=    15 aa     0.121394        0.164799        0.824217    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.66592631     iterations=     7 aa     0.383237       -0.780713         1.80845    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24670980     iterations=    13 aa    -0.848285        0.548342       -0.891782    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.18285667     iterations=     8 aa    -0.932657        0.140108         1.30755    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84073498     iterations=     8 aa    -0.532436        -1.12567        -2.30235    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43554634     iterations=     9 aa    -0.560898        0.335918        0.963877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.84073498     iterations=    14 aa     -2.34054       -0.576501         1.03517    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.18285667     iterations=    17 aa      1.05554        0.853666        -2.91307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.96056267     iterations=     7 aa     -2.27600        0.836667E-01   -0.812001    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.43554634     iterations=    16 aa     0.819030        -2.38496       -0.163743    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67689501     iterations=    12 aa      2.14950        0.613093       -0.412268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.84073498     iterations=    30 aa     0.693733       -0.656185       -0.365765E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41173871     iterations=     8 aa      1.34106       -0.118399        0.152125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52498524     iterations=    19 aa     0.704326        0.438474       -0.760364    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48409339     iterations=     6 aa     0.236927E-01    -1.22168        -1.11378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.66592631     iterations=     7 aa     0.157293       -0.793913         1.31922    
guidesymopt> BEST orientation guidesym value     -21.18285667     for aa    -0.9326568214        0.1401077288         1.307549922     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6039155     RMS=    0.7855862037E-02
guidesymcheck> mean and sd:         0.4506848441        0.3706741060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.6381086430        1.6381086430       -3.5335985758
guidesymcheck> mean and sd:         0.4550315208        0.3821901889 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.6427830239        2.6789334905       -3.5306089624
      19        1.8354395249        2.5112942932       -3.8873555084
guidesymcheck> suggest replacing atom       19 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79246 E=     -120.2662513438 steps=   87 RMS= 0.77526E-02                               t=     4687.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79247 E=     -119.7983120882 steps=   58 RMS= 0.65948E-02                               t=     4687.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79248 E=    -120.684877387216     steps=  112 RMS= 0.68729E-02 Markov E=    -120.603915484899     t=     4687.5
guidesymopt> initial guidesym value for identity orientation=    -20.18824018    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19598310    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04592515     iterations=    10 aa    -0.416934       -0.188778         1.57873    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.30976794     iterations=    15 aa     0.881242         1.54725         1.76550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27618694     iterations=    18 aa     0.410721         1.37464        -2.66842    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.30976794     iterations=    10 aa     0.714560        -1.58891        -1.66856    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.56049962     iterations=    17 aa     0.288277        -3.41084        -1.18532    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35322593     iterations=    11 aa     0.111136E-01    0.245851         2.55245    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85088541     iterations=     8 aa    -0.477510E-01     2.38664       -0.891052    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.85088541     iterations=    10 aa     0.530063         2.43814        -1.09488    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.06324718     iterations=    14 aa      1.44456        -1.78064        0.277220E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07150357     iterations=    15 aa    -0.550342       -0.600072        -1.67391    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.06324718     iterations=     8 aa     0.831251        0.857845        -2.61516    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27618694     iterations=    13 aa     0.133101         1.30110        -2.36057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04784962     iterations=     8 aa     -2.75381        0.969361E-01   -0.216779    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65360616     iterations=    12 aa     0.702386        0.722106        0.593951E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36039860     iterations=     8 aa     0.679916        0.493799       -0.837060    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.06324718     iterations=    11 aa    -0.499126        0.686703       -0.493911E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35322593     iterations=    10 aa     0.116158        0.163537         1.41261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.66177393     iterations=    12 aa      1.43990        -1.73594         1.49642    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18557806     iterations=    10 aa     0.864044        -1.99913        0.221896    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.06324718     iterations=    14 aa      2.31852       -0.585976        0.669739    
guidesymopt> BEST orientation guidesym value     -21.06324718     for aa      1.444558552        -1.780639687        0.2772201741E-01 acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -120.6848774     RMS=    0.6872921599E-02
guidesymcheck> mean and sd:         0.4010388097        0.2997543458 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        1.5374698228        1.5374698228       -3.1081673413
guidesymcheck> mean and sd:         0.4501319846        0.3703520128 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9055776050        3.1653012662       -3.5166365188
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79249 E=    -119.930324103732     steps=  104 RMS= 0.76759E-02 Markov E=    -120.684877387216     t=     4687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79250 E=    -119.776011241962     steps=   75 RMS= 0.71159E-02 Markov E=    -120.684877387216     t=     4687.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79251 E=    -120.865988870681     steps=  125 RMS= 0.79896E-02 Markov E=    -120.684877387216     t=     4687.7
guidesymopt> initial guidesym value for identity orientation=    -19.89690845    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67485219    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84036289     iterations=     7 aa     0.257639       -0.899919        -1.08961    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.88164299     iterations=     9 aa      1.09593        -1.67598       -0.980526    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00843856     iterations=    18 aa     0.401737        0.959040        -2.00991    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.82299539     iterations=    18 aa     -1.46846        -1.56525        0.147822    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.00843856     iterations=    13 aa      2.43821         1.10240         1.18155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.82299539     iterations=    11 aa     -1.55022        -1.48075        0.838633E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32938662     iterations=    19 aa     -3.08310       -0.181568       -0.305838    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64050196     iterations=    10 aa     -1.18434        0.119115        -1.32996    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67485219     iterations=    12 aa    -0.778633         1.03688        -2.86451    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82299539     iterations=    12 aa     -1.46111        -1.57250        0.153426    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33580620     iterations=     9 aa     -1.68307       -0.190845        0.315929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82299539     iterations=    12 aa     -2.21938       -0.187837       -0.692511    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33580620     iterations=    11 aa      1.39500       -0.455227       -0.355282    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39879863     iterations=    12 aa      1.05925         1.34445        -2.59767    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17542771     iterations=     7 aa     -1.33794        -2.14834         1.02165    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.00843856     iterations=    15 aa      1.12595        0.782015        -2.98834    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33580620     iterations=     7 aa     0.390339        -1.79105        -1.95409    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52872046     iterations=    17 aa     -2.53820        0.451043        0.726026    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.82299539     iterations=    18 aa      1.02996       -0.949696        -2.54418    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14584943     iterations=     9 aa    -0.545556       -0.407625         2.34007    
guidesymopt> BEST orientation guidesym value     -21.00843856     for aa      1.125953841        0.7820153770        -2.988335411     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8659889     RMS=    0.7989630510E-02
guidesymcheck> mean and sd:         0.4358080379        0.3805199027 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4358542666        0.3967604858 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8305096097        2.8268636016       -3.8057722556
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79252 E=    -120.090608411775     steps=  104 RMS= 0.59039E-02 Markov E=    -120.865988870681     t=     4687.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79253 E=    -120.063500698843     steps=   94 RMS= 0.79832E-02 Markov E=    -120.865988870681     t=     4687.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79254 E=    -120.363880650887     steps=   82 RMS= 0.72814E-02 Markov E=    -120.865988870681     t=     4687.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79255 E=    -120.352546807099     steps=   62 RMS= 0.70262E-02 Markov E=    -120.865988870681     t=     4687.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79256 E=    -119.774946246478     steps=  187 RMS= 0.70101E-02 Markov E=    -120.865988870681     t=     4688.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79257 E=    -119.858857452191     steps=  110 RMS= 0.68220E-02 Markov E=    -120.865988870681     t=     4688.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79258 E=    -121.095560734686     steps=   76 RMS= 0.70336E-02 Markov E=    -120.865988870681     t=     4688.1
guidesymopt> initial guidesym value for identity orientation=    -20.19438795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77755492    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.77755492     iterations=    11 aa     0.813805        0.595913       -0.105702    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.75338740     iterations=    13 aa    -0.175440        -1.94870        0.690452    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81699472     iterations=    17 aa    -0.390858         2.35741         1.04329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71341375     iterations=    16 aa     -1.26432        0.883345        -2.71022    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75338740     iterations=     8 aa      1.13722        -1.90517         1.44979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.78868678     iterations=    12 aa     -2.38674       -0.248541        0.882820    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58443869     iterations=    15 aa    -0.235599        -1.36543        0.407696    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81699472     iterations=     9 aa     0.464281         2.20230        0.671107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24755965     iterations=    13 aa      2.06060       -0.914374       -0.565665E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32614143     iterations=     8 aa    -0.981572E-01    -3.03248        0.977269E-02
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58443869     iterations=     9 aa    -0.151583         1.81839        0.714486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58443869     iterations=     9 aa      2.21882        -1.07758        -2.02152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77755492     iterations=    22 aa      1.01759        -1.02500        -2.60742    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.81699472     iterations=    12 aa     0.259189        -1.12516         1.87492    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.99108169     iterations=    11 aa     0.271371        0.996198        -1.81593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78868678     iterations=    13 aa    -0.446788        -1.06801        -2.22510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71341375     iterations=    17 aa     -1.26343        0.891414        -2.71722    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81699472     iterations=     9 aa    -0.537140         2.35832         1.09717    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.99108169     iterations=    15 aa      2.39074         1.14851         1.20909    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77755492     iterations=    12 aa     0.823759        -2.35197         1.28985    
guidesymopt> BEST orientation guidesym value     -20.99108169     for aa      2.390744009         1.148514007         1.209093672     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0955607     RMS=    0.7033646016E-02
guidesymcheck> mean and sd:         0.4408213990        0.3941869311 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.8180773454        1.8180773454       -3.7754347773
      43        1.9660962448        1.9660962448       -3.8578744877
guidesymcheck> suggest replacing atom       43 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79259 E=     -120.4011706896 steps=  127 RMS= 0.72607E-02                               t=     4688.2
guidesymcheck> suggest replacing atom        9 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79260 E=     -121.2372990002 steps=   78 RMS= 0.66638E-02                               t=     4688.3
guidesymcheck> mean and sd:         0.4424280567        0.3637710076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6660011810        2.4925759752       -3.6163515929
guidesymcheck> new minimum improves the energy from     -121.0955607     to     -121.2372990    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79261 E=    -120.910374991136     steps=   85 RMS= 0.76485E-02 Markov E=    -121.237299000223     t=     4688.3
guidesymopt> initial guidesym value for identity orientation=    -20.24600285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78531692    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12533524     iterations=     8 aa    -0.111858        -2.84209         1.36407    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79951705     iterations=    10 aa     -1.93829        0.857857        0.384890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49118923     iterations=    13 aa     0.766801        -1.82123       -0.710270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26019955     iterations=    15 aa     -1.04599       -0.180407        0.596248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26019955     iterations=    16 aa    -0.949736       -0.625513         1.33417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48200109     iterations=    14 aa     -1.27885       -0.249136        -1.60524    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.28306166     iterations=    11 aa     0.101332        -2.35859       -0.722893    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26019955     iterations=     9 aa    -0.382884         1.20868        -1.97055    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78531692     iterations=    10 aa     -2.10296         1.37555        -1.33245    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.79951705     iterations=    19 aa    -0.575074        -1.22760        -2.24806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19983610     iterations=     8 aa    -0.666006       -0.393665        -2.26358    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.28306166     iterations=    14 aa     0.711961E-01    -2.36382       -0.735186    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33151558     iterations=    12 aa     0.962835        -1.44656        -1.71597    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49118923     iterations=     9 aa    -0.987908        0.735758       -0.985900E-03
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79951705     iterations=    15 aa     -1.99703        -1.68560         1.49268    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.28306166     iterations=    12 aa      1.60264        -1.58235        0.554254E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78531692     iterations=     7 aa     -2.24303        0.705830E-01   -0.817713    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.75757644     iterations=     8 aa    -0.967923        0.494100        -2.44152    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23158429     iterations=     8 aa     0.926661        -2.71666        -1.23534    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.28306166     iterations=     8 aa    -0.140122        0.930321        -1.09862    
guidesymopt> BEST orientation guidesym value     -21.28306166     for aa      1.602638756        -1.582354338        0.5542538725E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9103750     RMS=    0.7648508003E-02
guidesymcheck> mean and sd:         0.3595449092        0.2744207349 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3849202928        0.3128659950 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79262 E=    -118.987194983174     steps=  100 RMS= 0.49229E-02 Markov E=    -120.910374991136     t=     4688.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79263 E=    -120.289417081811     steps=   89 RMS= 0.61941E-02 Markov E=    -120.910374991136     t=     4688.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79264 E=    -120.447015789831     steps=   65 RMS= 0.59637E-02 Markov E=    -120.910374991136     t=     4688.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79265 E=    -120.326653935039     steps=  112 RMS= 0.60765E-02 Markov E=    -120.910374991136     t=     4688.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79266 E=    -119.320075964434     steps=  127 RMS= 0.60850E-02 Markov E=    -120.910374991136     t=     4688.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79267 E=    -121.112314815499     steps=  116 RMS= 0.77641E-02 Markov E=    -120.910374991136     t=     4688.7
guidesymopt> initial guidesym value for identity orientation=    -20.24148002    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85861667    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85861667     iterations=    28 aa      1.26536         1.82569        0.265023    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09893591     iterations=     8 aa    -0.717676        0.409436       -0.745824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43620431     iterations=    15 aa     0.511254        -2.98277       -0.626635E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02667418     iterations=    15 aa     0.146284         1.01223        -1.66659    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.85861667     iterations=    11 aa    -0.583315         2.41242         1.10389    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43069757     iterations=    11 aa     0.270551        -2.26416         1.44807    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15721422     iterations=     6 aa     0.544416        -1.86026        -1.87111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45793076     iterations=     7 aa      2.41930       -0.401364        -1.52537    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.02667418     iterations=    25 aa     0.972427        -2.04716       -0.337628    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53045039     iterations=    15 aa     0.665296         1.52743       -0.777253    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22203154     iterations=    11 aa     0.755452        -3.16170        0.466771    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57550062     iterations=    11 aa      1.12877        -1.57753       -0.362015    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57166350     iterations=    12 aa      1.55661       -0.816517E-01    -1.68813    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16459376     iterations=    20 aa     -1.53195       -0.850190        0.567047    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57550062     iterations=     8 aa    -0.904359        -2.16162        -1.57049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46325233     iterations=    11 aa    -0.406305       -0.756204       -0.149795    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29492276     iterations=    12 aa    -0.308456        0.980346         1.20616    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.02667418     iterations=    11 aa     0.234429         1.02267        -1.81448    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02667418     iterations=    14 aa    -0.895344        -2.36996        -1.09726    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.57166350     iterations=     8 aa     0.426526        -1.91976         1.13240    
guidesymopt> BEST orientation guidesym value     -21.02667418     for aa    -0.8953436667        -2.369963001        -1.097264879     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1123148     RMS=    0.7764086263E-02
guidesymcheck> mean and sd:         0.4241166781        0.3507802799 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6335652770        1.6335652770       -3.8287302324
guidesymcheck> mean and sd:         0.4171014519        0.3184068911 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79268 E=    -120.216753198545     steps=   90 RMS= 0.71809E-02 Markov E=    -121.112314815499     t=     4688.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79269 E=    -121.054635552099     steps=   65 RMS= 0.57468E-02 Markov E=    -121.112314815499     t=     4688.8
guidesymopt> initial guidesym value for identity orientation=    -20.32829507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62001245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17400702     iterations=     9 aa     0.892890E-01   -0.895560        0.371479    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.22399584     iterations=     9 aa      1.06709        -1.30790        -1.61986    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.83185850     iterations=    10 aa     -1.69338         2.17956         1.35117    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33172519     iterations=     9 aa     0.507210        -1.26320        -1.60356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65183521     iterations=    12 aa     0.202398        -1.90828        0.986987    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.83185850     iterations=    10 aa    -0.855129       -0.363772       -0.624211    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25648247     iterations=    15 aa    -0.762196        0.516877        0.453487    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31653820     iterations=     7 aa    -0.207420        -2.57592        -1.53725    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39021258     iterations=     7 aa     0.121753        0.144066         1.00526    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07572057     iterations=     8 aa    -0.528409       -0.882961         2.19316    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60637106     iterations=    11 aa     -1.58717       -0.912672       -0.204807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31653820     iterations=    25 aa      1.47697         1.83819         1.26439    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55458716     iterations=    10 aa     -1.20545       -0.410223        -1.47033    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33947831     iterations=     9 aa      1.35867       -0.917416         1.47350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23409598     iterations=     7 aa      1.69992       -0.709000       -0.790585    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83185850     iterations=    12 aa    -0.411152       -0.838096        0.698785    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09960311     iterations=     9 aa     0.868599       -0.172546       -0.738224    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.25648247     iterations=    19 aa     0.490550        -2.23558       -0.552998    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21908116     iterations=     8 aa      1.59546       -0.741030         1.24408    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31653820     iterations=     9 aa    -0.627529         1.01829        -1.43974    
guidesymopt> BEST orientation guidesym value     -21.25648247     for aa    -0.7621960561        0.5168767351        0.4534865656     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0546356     RMS=    0.5746750016E-02
guidesymcheck> mean and sd:         0.3762211865        0.3093980121 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3731976960        0.3135469415 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79270 E=    -120.876087795483     steps=   89 RMS= 0.60127E-02 Markov E=    -121.054635552099     t=     4688.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79271 E=    -120.058524564623     steps=   91 RMS= 0.61795E-02 Markov E=    -121.054635552099     t=     4689.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79272 E=    -120.701030147471     steps=   87 RMS= 0.54318E-02 Markov E=    -121.054635552099     t=     4689.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79273 E=    -121.168996016754     steps=  107 RMS= 0.73553E-02 Markov E=    -121.054635552099     t=     4689.1
guidesymopt> initial guidesym value for identity orientation=    -20.40821304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52932679    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33697108     iterations=    13 aa    -0.855691         2.56619       -0.258588    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.27981101     iterations=    14 aa      2.42749        0.507182         1.08937    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39627423     iterations=     7 aa     0.723884         1.40836         2.27120    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.14566244     iterations=     8 aa     0.776858         1.88418         1.38311    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58524294     iterations=    15 aa    -0.654604E-01    -1.86773        0.739841    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27981101     iterations=    13 aa     -1.65050        -2.09008        -1.30784    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34935124     iterations=    13 aa      2.07468        0.352931        0.433277    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52932679     iterations=     7 aa     0.789272E-01    0.849707E-01    -2.81695    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53255751     iterations=    13 aa     0.342084        0.809085        0.608500    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25988798     iterations=    13 aa      2.40995        -1.19303         1.46348    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.47053727     iterations=    13 aa     -1.71347         1.30761        -1.62442    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39074663     iterations=     9 aa     -1.58359        0.969749        0.991423    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34935124     iterations=    10 aa      1.75921        -1.16838       -0.483556    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27981101     iterations=    16 aa     0.745625         1.00477        -2.43552    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52932679     iterations=    16 aa      3.03518       -0.525737        0.842438E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58524294     iterations=     8 aa      1.65497       -0.964200        -2.42492    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86355097     iterations=    11 aa     0.384978         2.30768        0.753760    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.27981101     iterations=    13 aa      2.34045       -0.212226        0.822434    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27609553     iterations=     8 aa     0.314165        -2.05549        -2.32035    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.27981101     iterations=    10 aa      1.45718        -1.66588        0.136242E-01
guidesymopt> BEST orientation guidesym value     -21.27981101     for aa     0.7456246567         1.004766210        -2.435517807     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1689960     RMS=    0.7355337764E-02
guidesymcheck> mean and sd:         0.3822963516        0.3338251915 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3662985268        0.3110136971 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79274 E=    -121.142937452239     steps=   69 RMS= 0.76460E-02 Markov E=    -121.168996016754     t=     4689.2
guidesymopt> initial guidesym value for identity orientation=    -20.43130571    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51985254    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29094868     iterations=    13 aa      2.96513        0.633321E-02   -0.443234    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.64143347     iterations=    10 aa    -0.843096         2.30090        0.742970    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90534424     iterations=    18 aa    -0.804971       -0.493905       -0.259252    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25987710     iterations=    12 aa     0.206528       -0.240446        -1.14748    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48868189     iterations=    23 aa     0.377861        -1.46969        0.284352    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12652291     iterations=     9 aa     -2.41382        -1.47664       -0.891339    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.90534424     iterations=     7 aa     -1.32716         2.31742         1.33941    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90534424     iterations=    14 aa     -1.03720        0.120318        -1.48033    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81051676     iterations=    10 aa     -2.11582        0.646121        0.372479    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56444026     iterations=    12 aa     0.756278E-01    -2.40445        0.777582    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24627192     iterations=     7 aa      1.45130        0.644608        -1.76273    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33298292     iterations=     7 aa      1.17679        0.949677        0.889066    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56444026     iterations=    14 aa     0.215987E-01    0.943079         1.33521    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64143347     iterations=     8 aa     0.908841       -0.658462         2.52277    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38031606     iterations=     9 aa      2.38550         1.95161       -0.713539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38031606     iterations=    13 aa     0.788375E-01   -0.474253        -1.11889    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.90534424     iterations=     8 aa    -0.162948        -1.00923         1.32489    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.33445797     iterations=    10 aa    -0.388902        -2.36156       -0.916744    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61424841     iterations=     9 aa    -0.625390        -1.70288        0.278144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.53975367     iterations=    19 aa     0.484075E-01    -2.11342        0.897771    
guidesymopt> BEST orientation guidesym value     -21.33445797     for aa    -0.3889022696        -2.361562255       -0.9167442474     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1429375     RMS=    0.7646021382E-02
guidesymcheck> mean and sd:         0.3626365470        0.3067619453 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.2914389102        1.2914389102       -2.4014779459
guidesymcheck> mean and sd:         0.3784265723        0.3271566677 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.3769468636        1.5751372792       -3.4609258449
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79275 E=    -121.168648790740     steps=   63 RMS= 0.57811E-02 Markov E=    -121.142937452239     t=     4689.2
guidesymopt> initial guidesym value for identity orientation=    -20.31011201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90523516    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90523516     iterations=    11 aa     0.265404        -1.10251         2.02684    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38978443     iterations=    19 aa     -1.70467       -0.550092       -0.320592    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.90523516     iterations=    11 aa    -0.985426       -0.721196E-01    -1.15363    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46999700     iterations=    11 aa    -0.212956         1.28440        -1.15325    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42874655     iterations=     9 aa     0.927780         1.45054       -0.976215    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18719520     iterations=     8 aa      1.33298       -0.687057       -0.604503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19911546     iterations=     9 aa     -1.59812        0.736628       -0.844969    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41667779     iterations=     7 aa      1.06789        0.799828         1.51772    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69371246     iterations=    16 aa     -2.26870       -0.260588        0.932007    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08850181     iterations=    12 aa     -1.85886        -1.34100        0.521283    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36636502     iterations=    15 aa     0.849244        0.945175        0.563878    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23956901     iterations=     9 aa    -0.698544        0.647751        -1.88752    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69371246     iterations=    23 aa    -0.332474        -1.20299        -2.02886    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45884934     iterations=    13 aa    -0.735642         1.26257         2.07129    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42874655     iterations=    14 aa      1.02635         1.40665        -1.06591    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54416002     iterations=    16 aa      1.00379       -0.499147        -2.39371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38978443     iterations=    10 aa     -1.04271        -1.49365        0.610272    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72756848     iterations=    16 aa     0.900213        0.335922         1.59377    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45884934     iterations=     7 aa     0.824466        0.826033       -0.189301    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62281257     iterations=    10 aa    -0.898781       -0.291404        -1.57968    
guidesymopt> BEST orientation guidesym value     -20.90523516     for aa    -0.9854258755       -0.7211960828E-01    -1.153632952     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1686488     RMS=    0.5781080672E-02
guidesymcheck> mean and sd:         0.4526698233        0.3462589978 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.0586728239        2.0586728239       -3.5560686872
guidesymcheck> mean and sd:         0.4538041188        0.3458364611 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       3        1.4937516830        3.5524245069       -3.5560686872
      10        1.7404134662        2.5203980241       -3.8707424942
guidesymcheck> suggest replacing atom       10 with missing image for atom        3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79276 E=     -121.1759828720 steps=  122 RMS= 0.68698E-02                               t=     4689.3
guidesymcheck> suggest replacing atom        3 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79277 E=     -121.1689976343 steps=   46 RMS= 0.52244E-02                               t=     4689.4
guidesymcheck> new minimum improves the energy from     -121.1686488     to     -121.1759829    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79278 E=    -119.897005263590     steps=  113 RMS= 0.79559E-02 Markov E=    -121.175982871956     t=     4689.4
guidesymopt> initial guidesym value for identity orientation=    -20.34561304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47522637    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40491488     iterations=     8 aa     -1.25502         1.37813        0.888620    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15280821     iterations=     7 aa     0.269875       -0.180361       -0.616623    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19038825     iterations=    11 aa    -0.889677        -1.15493       -0.773216    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.42374925     iterations=    12 aa      1.40569       -0.732012        -1.66475    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28575523     iterations=     9 aa     -1.08243        0.675539        -1.51446    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94454088     iterations=     9 aa     0.201693        -1.10312         1.93507    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70733487     iterations=    11 aa     0.842826       -0.447535        0.259898    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44092685     iterations=    12 aa    -0.627176E-01    0.425667E-01    0.287803    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.22968450     iterations=     8 aa     0.414273         1.29591       -0.382622    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.45848597     iterations=    12 aa    -0.359457        -1.79279        0.473622    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.12697608     iterations=    13 aa    -0.960286E-01    -2.36744       -0.816772    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27415381     iterations=    14 aa     -1.05720       -0.417521         1.03045    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45848597     iterations=     8 aa     0.641838E-02    -1.86922        0.753785    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.12697608     iterations=     9 aa    -0.540819        0.734787       -0.196912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34937441     iterations=    12 aa     -1.88665        0.476017         1.41145    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47522637     iterations=    14 aa     0.454115        0.704611        0.373918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40938113     iterations=    11 aa      3.29192       -0.172031        0.161804    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.12697608     iterations=    11 aa     -1.07537       -0.450600         2.24179    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27415381     iterations=    11 aa      1.23894         2.10032         1.38099    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70733487     iterations=    22 aa     0.414970       -0.899989       -0.939023    
guidesymopt> BEST orientation guidesym value     -21.12697608     for aa    -0.9602858479E-01    -2.367437424       -0.8167717111     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1759829     RMS=    0.7955941916E-02
guidesymcheck> mean and sd:         0.3947379622        0.3421564967 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5889790607        1.5889790607       -3.8482949841
guidesymcheck> mean and sd:         0.4065133033        0.3343987270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79279 E=    -120.080046254074     steps=   88 RMS= 0.64293E-02 Markov E=    -121.175982871956     t=     4689.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79280 E=    -119.963379034052     steps=   76 RMS= 0.76684E-02 Markov E=    -121.175982871956     t=     4689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79281 E=    -120.529803706427     steps=   95 RMS= 0.52390E-02 Markov E=    -121.175982871956     t=     4689.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79282 E=    -119.599989993518     steps=  205 RMS= 0.76895E-02 Markov E=    -121.175982871956     t=     4689.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79283 E=    -119.789851872371     steps=  116 RMS= 0.54536E-02 Markov E=    -121.175982871956     t=     4689.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79284 E=    -119.180734876930     steps=   92 RMS= 0.68611E-02 Markov E=    -121.175982871956     t=     4689.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79285 E=    -119.266233017338     steps=   98 RMS= 0.69372E-02 Markov E=    -121.175982871956     t=     4689.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79286 E=    -119.053806243198     steps=   86 RMS= 0.77904E-02 Markov E=    -121.175982871956     t=     4690.0
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79287 E=    -119.224272125952     steps=   58 RMS= 0.79604E-02 Markov E=    -121.175982871956     t=     4690.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79288 E=    -121.167730292697     steps=  105 RMS= 0.72814E-02 Markov E=    -121.175982871956     t=     4690.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79289 E=    -120.870601994922     steps=   66 RMS= 0.70940E-02 Markov E=    -121.175982871956     t=     4690.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79290 E=    -120.427511026005     steps=   84 RMS= 0.64335E-02 Markov E=    -121.175982871956     t=     4690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79291 E=    -119.729755973366     steps=   87 RMS= 0.65098E-02 Markov E=    -121.175982871956     t=     4690.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79292 E=    -120.104255068689     steps=   80 RMS= 0.71682E-02 Markov E=    -121.175982871956     t=     4690.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79293 E=    -119.818579066635     steps=  150 RMS= 0.73255E-02 Markov E=    -121.175982871956     t=     4690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79294 E=    -120.513452603688     steps=   96 RMS= 0.70348E-02 Markov E=    -121.175982871956     t=     4690.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79295 E=    -121.149116813447     steps=  103 RMS= 0.77819E-02 Markov E=    -121.175982871956     t=     4690.5
guidesymopt> initial guidesym value for identity orientation=    -20.45989703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53455211    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.53455211     iterations=    21 aa    -0.212639E-01    0.809463E-01   -0.679669    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.30008030     iterations=    15 aa    -0.334147        0.884464       -0.646388    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85734917     iterations=     8 aa     0.736724         2.16442        0.595077    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.57552940     iterations=     8 aa    -0.722466        -1.66152        0.164963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56796986     iterations=    12 aa     -1.52924         2.08165        0.960058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44432052     iterations=    12 aa      1.17985       -0.216241        0.107761    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44432052     iterations=     7 aa     -1.95991       -0.888311E-01    0.380735    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30008030     iterations=    12 aa      1.06753        0.915522        -2.81183    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37379694     iterations=    12 aa    -0.808346        0.795446        -1.04882    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50237277     iterations=    11 aa      1.44296       -0.709853         1.65699    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.40634434     iterations=    26 aa     0.563050        0.559311         3.17924    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28929173     iterations=     7 aa      1.61567        -1.20142         2.35159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55698239     iterations=    22 aa      1.04000       -0.649661        -2.36356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53455211     iterations=    12 aa      2.31431         2.13867        0.127978    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.81545011     iterations=    13 aa     0.447961         2.34351        -1.16363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.81545011     iterations=    16 aa     0.536201         2.34478        -1.19620    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.30008030     iterations=     7 aa      2.27248         1.46902         1.34083    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.81545011     iterations=    23 aa    -0.281204        -1.20515        -1.96291    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32955825     iterations=     8 aa      1.56705         1.83137        0.587469    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.50583359     iterations=     9 aa     -2.49709         1.79357       -0.220005    
guidesymopt> BEST orientation guidesym value     -21.30008030     for aa    -0.3341466217        0.8844639364       -0.6463875716     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1491168     RMS=    0.7781880024E-02
guidesymcheck> mean and sd:         0.3813244333        0.3476551728 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4761098933        1.4761098933       -3.1753412022
guidesymcheck> mean and sd:         0.3600704777        0.3115797572 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.3917100273        1.7349136940       -2.3701385621
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79296 E=    -120.300915259120     steps=   59 RMS= 0.53127E-02 Markov E=    -121.149116813447     t=     4690.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79297 E=    -121.148819462633     steps=   91 RMS= 0.78198E-02 Markov E=    -121.149116813447     t=     4690.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79298 E=    -119.693486094224     steps=  112 RMS= 0.76585E-02 Markov E=    -121.148819462633     t=     4690.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79299 E=    -120.276006976207     steps=  140 RMS= 0.79533E-02 Markov E=    -121.148819462633     t=     4690.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79300 E=    -121.169194240977     steps=   57 RMS= 0.73065E-02 Markov E=    -121.148819462633     t=     4690.8
guidesymopt> initial guidesym value for identity orientation=    -20.39699749    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52897026    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52897026     iterations=    10 aa    -0.885580E-01    0.198463E-01     1.34921    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.52897026     iterations=    17 aa    -0.945819E-01    0.538783E-02     1.67608    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27297885     iterations=    12 aa      1.74875        -1.37366        0.217983    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.87030853     iterations=     9 aa    -0.840011       -0.387843       -0.469889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.70002554     iterations=    10 aa     0.532324       -0.881114       -0.575534    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21738956     iterations=    17 aa      2.40460         1.20850        0.623014    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.87030853     iterations=     8 aa    -0.976325       -0.452483E-01    -1.18295    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40570899     iterations=    10 aa    -0.212890        -1.41943       -0.805445    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39788876     iterations=    12 aa     0.171267       -0.398247       -0.672840    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.27297885     iterations=    10 aa      2.39256        0.397677E-01    0.921284    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27297885     iterations=    28 aa     -2.30772        -1.70436        -1.42948    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47178456     iterations=    19 aa     0.112571        -2.09736        0.908126    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.47712720     iterations=     8 aa      1.44361       -0.172795        -1.12485    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70002554     iterations=    15 aa     -2.24621       -0.861694         1.17678    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40570899     iterations=     9 aa     -1.96230        0.423489         1.42380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34800436     iterations=     9 aa     0.878107         2.40442         1.49296    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25310350     iterations=    10 aa    -0.402969        -2.11027        0.208758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39788876     iterations=    10 aa    -0.601212E-01   -0.479798        -1.71560    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47585004     iterations=     9 aa      2.05466       -0.398570E-01     2.17789    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70002554     iterations=    16 aa     -1.85590        -1.97681         1.50405    
guidesymopt> BEST orientation guidesym value     -21.27297885     for aa      1.748747103        -1.373663941        0.2179828792     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1691942     RMS=    0.7306507995E-02
guidesymcheck> mean and sd:         0.3647980866        0.3108187405 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3732771234        0.3165507196 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79301 E=    -121.017646465315     steps=   65 RMS= 0.63573E-02 Markov E=    -121.169194240977     t=     4690.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79302 E=    -121.168373184022     steps=   80 RMS= 0.71808E-02 Markov E=    -121.169194240977     t=     4690.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79303 E=    -121.192586321536     steps=  111 RMS= 0.75547E-02 Markov E=    -121.168373184022     t=     4691.0
guidesymopt> initial guidesym value for identity orientation=    -20.19267669    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85097693    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15103463     iterations=    16 aa    -0.194480        0.935164       -0.951605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41086006     iterations=     9 aa      1.30866        -1.08321        0.933322    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85097693     iterations=    10 aa      2.37915       -0.411592       -0.854738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56308600     iterations=    11 aa    -0.896580        0.878372         2.83470    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26923242     iterations=    20 aa     -2.29708       -0.215530        -1.81358    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33163524     iterations=    11 aa     -2.49692         1.19711        0.183156    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.15103463     iterations=    10 aa    -0.747688        0.542010        0.417907    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33842192     iterations=     9 aa    -0.304807         1.27839        -2.00332    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.85097693     iterations=    13 aa    -0.887694       -0.215451       -0.804335    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37134502     iterations=     7 aa    -0.813402E-01    0.792933E-01    0.722648    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46245863     iterations=    16 aa     0.802376E-01    -1.89230        0.736391    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.51925253     iterations=     9 aa     -1.26167       -0.606352       -0.538895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33163524     iterations=    11 aa     0.424668       -0.262585E-01     1.43507    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56308600     iterations=    13 aa     0.849872        0.218422        -1.06429    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23963894     iterations=    16 aa      1.33888        0.473939       -0.326988    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37966784     iterations=     5 aa      1.62468         1.34883        -1.63766    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15103463     iterations=    12 aa      2.38050       -0.614144E-01    0.863617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46486352     iterations=    11 aa     -2.33538        0.316726        0.313735    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33842192     iterations=     6 aa      2.01274       -0.481338       -0.384324E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27103095     iterations=    12 aa     -1.00163         1.29957        -1.83148    
guidesymopt> BEST orientation guidesym value     -21.15103463     for aa    -0.1944798027        0.9351639922       -0.9516052291     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1925863     RMS=    0.7554668082E-02
guidesymcheck> mean and sd:         0.3950501198        0.3371124452 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.5775702622        1.5775702622       -3.4848975348
guidesymcheck> mean and sd:         0.3983352850        0.3787417494 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        2.2694144437        2.4733412387       -3.8574683505
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79304 E=    -120.136558379530     steps=   62 RMS= 0.64244E-02 Markov E=    -121.192586321536     t=     4691.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79305 E=    -120.046146619083     steps=   95 RMS= 0.76987E-02 Markov E=    -121.192586321536     t=     4691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79306 E=    -119.671045986745     steps=   93 RMS= 0.67850E-02 Markov E=    -121.192586321536     t=     4691.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79307 E=    -118.758865008933     steps=  100 RMS= 0.72727E-02 Markov E=    -121.192586321536     t=     4691.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79308 E=    -121.366773554394     steps=   62 RMS= 0.74929E-02 Markov E=    -121.192586321536     t=     4691.2
guidesymopt> initial guidesym value for identity orientation=    -20.01544022    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61145182    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47531169     iterations=    12 aa     -1.07362        0.345541        -2.68052    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32967110     iterations=     9 aa     -1.52787       -0.554956        0.430383    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24726631     iterations=     7 aa    -0.378053        0.339733        -2.92781    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61145182     iterations=     9 aa      2.35439       -0.898974        -1.09682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21010915     iterations=    16 aa     0.794448        -1.42740        0.361193    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60465007     iterations=    13 aa     -1.16320        0.636127        -2.25880    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47531169     iterations=    13 aa     -1.06321        0.290455        -2.60197    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.63900423     iterations=    10 aa     -1.49069         1.49188       -0.466802E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44858831     iterations=    13 aa     -1.55155        -1.70950        0.194781E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47531169     iterations=     9 aa      2.68783       -0.660991        -1.13301    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38087057     iterations=     7 aa     -2.08038         1.32248         1.51916    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60465007     iterations=    14 aa     0.196295        -1.16888         1.74085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24726631     iterations=    10 aa    -0.379327        0.100720E-01    -1.54143    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61145182     iterations=    19 aa    -0.601536         2.42720         1.06719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20428898     iterations=     9 aa    -0.587140        0.278630        0.170739    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.63900423     iterations=     7 aa    -0.237624        -1.19490        -1.82838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22112813     iterations=    10 aa     -1.53062        0.511631        -1.41634    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.61145182     iterations=    14 aa      2.38942       -0.544733       -0.981488    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.95068075     iterations=    10 aa      2.21055       -0.610387        0.648403    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87916072     iterations=    16 aa     0.242821E-01   -0.769165       -0.484189    
guidesymopt> BEST orientation guidesym value     -20.95068075     for aa      2.210551960       -0.6103873509        0.6484033955     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3667736     RMS=    0.7492910901E-02
guidesymcheck> mean and sd:         0.4341938966        0.4097095165 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.3410209500        2.3410209500       -3.8621978201
guidesymcheck> mean and sd:         0.4357384792        0.3785666248 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.6367684888        2.0267272288       -3.7683805387
      41        1.6919605444        1.8015842553       -3.4799698038
guidesymcheck> suggest replacing atom       41 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79309 E=     -119.7997855658 steps=  100 RMS= 0.72143E-02                               t=     4691.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79310 E=     -120.5744646903 steps=   65 RMS= 0.77211E-02                               t=     4691.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79311 E=    -119.609746065116     steps=   88 RMS= 0.72499E-02 Markov E=    -121.366773554394     t=     4691.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79312 E=    -119.347769074077     steps=  124 RMS= 0.62889E-02 Markov E=    -121.366773554394     t=     4691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79313 E=    -119.684102114828     steps=   92 RMS= 0.75469E-02 Markov E=    -121.366773554394     t=     4691.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79314 E=    -120.795242498869     steps=   63 RMS= 0.64982E-02 Markov E=    -121.366773554394     t=     4691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79315 E=    -121.367329445449     steps=   65 RMS= 0.45099E-02 Markov E=    -121.366773554394     t=     4691.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79316 E=    -120.728041038593     steps=   78 RMS= 0.65036E-02 Markov E=    -121.367329445449     t=     4691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79317 E=    -120.129892831708     steps=   68 RMS= 0.79781E-02 Markov E=    -121.367329445449     t=     4691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79318 E=    -119.859270155046     steps=   93 RMS= 0.64246E-02 Markov E=    -121.367329445449     t=     4691.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79319 E=    -120.408726878967     steps=  110 RMS= 0.76275E-02 Markov E=    -121.367329445449     t=     4691.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79320 E=    -121.366344641458     steps=  118 RMS= 0.77651E-02 Markov E=    -121.367329445449     t=     4691.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79321 E=    -120.396705652547     steps=  119 RMS= 0.66001E-02 Markov E=    -121.366344641458     t=     4692.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79322 E=    -119.394886518552     steps=   81 RMS= 0.59956E-02 Markov E=    -121.366344641458     t=     4692.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79323 E=    -121.366678833758     steps=   67 RMS= 0.77313E-02 Markov E=    -121.366344641458     t=     4692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79324 E=    -120.630281030166     steps=   79 RMS= 0.62123E-02 Markov E=    -121.366678833758     t=     4692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79325 E=    -120.073044774178     steps=   71 RMS= 0.49188E-02 Markov E=    -121.366678833758     t=     4692.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79326 E=    -119.714172999928     steps=  132 RMS= 0.70186E-02 Markov E=    -121.366678833758     t=     4692.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79327 E=    -121.012740777191     steps=   79 RMS= 0.70281E-02 Markov E=    -121.366678833758     t=     4692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79328 E=    -121.366717522016     steps=   70 RMS= 0.66087E-02 Markov E=    -121.366678833758     t=     4692.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79329 E=    -121.366706132039     steps=   57 RMS= 0.64397E-02 Markov E=    -121.366717522016     t=     4692.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79330 E=    -121.366698648053     steps=   95 RMS= 0.63882E-02 Markov E=    -121.366706132039     t=     4692.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79331 E=    -119.896543540739     steps=   87 RMS= 0.76030E-02 Markov E=    -121.366698648053     t=     4692.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79332 E=    -118.989614381765     steps=  120 RMS= 0.73617E-02 Markov E=    -121.366698648053     t=     4692.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79333 E=    -120.354010852025     steps=  117 RMS= 0.56950E-02 Markov E=    -121.366698648053     t=     4692.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79334 E=    -119.895288066660     steps=  104 RMS= 0.65973E-02 Markov E=    -121.366698648053     t=     4692.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79335 E=    -120.940226747256     steps=  103 RMS= 0.62352E-02 Markov E=    -121.366698648053     t=     4692.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79336 E=    -120.759834023632     steps=   69 RMS= 0.75904E-02 Markov E=    -121.366698648053     t=     4692.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79337 E=    -119.401878081291     steps=  124 RMS= 0.67979E-02 Markov E=    -121.366698648053     t=     4692.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79338 E=    -119.205142108255     steps=  150 RMS= 0.69375E-02 Markov E=    -121.366698648053     t=     4693.0
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79339 E=    -118.723238380483     steps=   88 RMS= 0.71108E-02 Markov E=    -121.366698648053     t=     4693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79340 E=    -120.176924885670     steps=   75 RMS= 0.74595E-02 Markov E=    -121.366698648053     t=     4693.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79341 E=    -121.366830173083     steps=   97 RMS= 0.62071E-02 Markov E=    -121.366698648053     t=     4693.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79342 E=    -120.983447396031     steps=   84 RMS= 0.71986E-02 Markov E=    -121.366830173083     t=     4693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79343 E=    -120.216361698956     steps=   77 RMS= 0.79436E-02 Markov E=    -121.366830173083     t=     4693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79344 E=    -121.366421177033     steps=   54 RMS= 0.73953E-02 Markov E=    -121.366830173083     t=     4693.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79345 E=    -119.511089690278     steps=   92 RMS= 0.71051E-02 Markov E=    -121.366421177033     t=     4693.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79346 E=    -120.783817738511     steps=   83 RMS= 0.71158E-02 Markov E=    -121.366421177033     t=     4693.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79347 E=    -120.582515102627     steps=   67 RMS= 0.74022E-02 Markov E=    -121.366421177033     t=     4693.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79348 E=    -121.352947927708     steps=   75 RMS= 0.79669E-02 Markov E=    -121.366421177033     t=     4693.4
guidesymopt> initial guidesym value for identity orientation=    -20.03213165    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.59457749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.03167659     iterations=    16 aa     -1.12202       -0.141861         1.88906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55830438     iterations=    11 aa    -0.366071E-01    -1.16187        -1.54367    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30922557     iterations=    10 aa      1.95267       -0.139282         2.10388    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.55830438     iterations=     8 aa    -0.104593        -1.17688        -1.64393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30922557     iterations=     9 aa     0.818332        -1.28808        0.733166    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28280623     iterations=    16 aa     0.216384E-01     3.34752        0.754000E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59457749     iterations=    18 aa      1.68378         1.49488        0.275007E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17452357     iterations=    10 aa    -0.571380        -1.97254       -0.244224E-01
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.03167659     iterations=    11 aa     -1.02502        -2.24562        -1.12665    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59457749     iterations=    14 aa    -0.386513       -0.831852        0.811105    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.03167659     iterations=    14 aa      2.35773         1.21618         1.34369    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28129962     iterations=    20 aa      1.30756         1.42020        0.625634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59457749     iterations=    46 aa    -0.889713       -0.229634       -0.834192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.55830438     iterations=    13 aa    -0.847466        -1.18501        -2.53829    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59457749     iterations=     8 aa      2.38811       -0.365029       -0.867307    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28558312     iterations=    16 aa    -0.645961        0.968057         2.45725    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59457749     iterations=    14 aa    -0.624374       -0.636160        0.175999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28280623     iterations=     7 aa     0.144782        0.191142        -1.70378    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.08807572     iterations=    11 aa     0.441978         1.11042         1.09685    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47539182     iterations=     9 aa     -2.04530        0.212045        0.501291    
guidesymopt> BEST orientation guidesym value     -21.03167659     for aa      2.357728773         1.216183755         1.343685034     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3529479     RMS=    0.7966908818E-02
guidesymcheck> mean and sd:         0.4122298622        0.3820775853 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        2.0338562810        2.0338562810       -3.8673173729
guidesymcheck> mean and sd:         0.4076833878        0.3608691686 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        1.7249181122        1.7603118268       -3.4758241439
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79349 E=    -120.112622214041     steps=  112 RMS= 0.75988E-02 Markov E=    -121.352947927708     t=     4693.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79350 E=    -120.027235640891     steps=  137 RMS= 0.74667E-02 Markov E=    -121.352947927708     t=     4693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79351 E=    -120.747377615743     steps=   61 RMS= 0.52523E-02 Markov E=    -121.352947927708     t=     4693.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79352 E=    -120.489686559273     steps=   74 RMS= 0.74967E-02 Markov E=    -121.352947927708     t=     4693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79353 E=    -120.674023292417     steps=  110 RMS= 0.68367E-02 Markov E=    -121.352947927708     t=     4693.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79354 E=    -120.398655268447     steps=   95 RMS= 0.62216E-02 Markov E=    -121.352947927708     t=     4693.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79355 E=    -121.353054064539     steps=   62 RMS= 0.77356E-02 Markov E=    -121.352947927708     t=     4693.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79356 E=    -119.341808217083     steps=   84 RMS= 0.53836E-02 Markov E=    -121.353054064539     t=     4693.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79357 E=    -119.899647747134     steps=  148 RMS= 0.75223E-02 Markov E=    -121.353054064539     t=     4694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79358 E=    -120.647241270811     steps=   74 RMS= 0.78697E-02 Markov E=    -121.353054064539     t=     4694.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79359 E=    -121.090498060195     steps=   82 RMS= 0.44946E-02 Markov E=    -121.353054064539     t=     4694.1
guidesymopt> initial guidesym value for identity orientation=    -20.08396248    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67110791    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26779334     iterations=    10 aa     -2.06917       -0.220495        -1.35563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32414879     iterations=     8 aa    -0.917742        0.612141       -0.745528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20469576     iterations=    13 aa     -2.01298       -0.431218       -0.763673    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93601950     iterations=    18 aa     -1.03566        -2.22881        -1.11889    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38344201     iterations=    16 aa     -2.50444        0.660113       -0.945527    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04797060     iterations=    11 aa     0.714814        -2.07405         1.85287    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15984081     iterations=    17 aa      2.91908        -1.13538        0.116289    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38344201     iterations=    15 aa     -1.06587        -2.11325        0.300006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20469576     iterations=     6 aa     0.838748        -2.13570         1.37382    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10889145     iterations=    10 aa     -1.67121       -0.239249         1.13019    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44697225     iterations=     9 aa    -0.775613       -0.798886       -0.199194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15984081     iterations=    10 aa     0.354449E-03    0.754807E-01    0.535607    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32414879     iterations=    14 aa     -1.07483       -0.229847        0.692397    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67110791     iterations=    11 aa     -1.45226        -2.53681         1.68427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20372463     iterations=    13 aa     0.471279         2.05261         1.28469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24189628     iterations=    11 aa      1.56051        0.528364        -1.90695    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38344201     iterations=     9 aa     -2.10783        -1.08134       -0.315548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62669837     iterations=    16 aa    -0.142142         2.42361        0.934849    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10889145     iterations=    16 aa      1.66803        0.137956         1.03901    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61430951     iterations=    14 aa     0.667716         1.68302         2.88531    
guidesymopt> BEST orientation guidesym value     -20.93601950     for aa     -1.035664603        -2.228805459        -1.118890846     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0904981     RMS=    0.4494605740E-02
guidesymcheck> mean and sd:         0.4290396930        0.3890315187 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6603732750        1.6603732750       -3.8291045204
      10        2.0347158644        2.0347158644       -3.8792290840
guidesymcheck> suggest replacing atom       10 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79360 E=     -120.4455814952 steps=   66 RMS= 0.63209E-02                               t=     4694.1
guidesymcheck> suggest replacing atom       49 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79361 E=     -120.5872766747 steps=   65 RMS= 0.72680E-02                               t=     4694.2
guidesymcheck> mean and sd:         0.4293613570        0.3769803725 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79362 E=    -120.195844201584     steps=   58 RMS= 0.69681E-02 Markov E=    -121.090498060195     t=     4694.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79363 E=    -121.135689444726     steps=  107 RMS= 0.76031E-02 Markov E=    -121.090498060195     t=     4694.3
guidesymopt> initial guidesym value for identity orientation=    -20.03629234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57438619    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97666739     iterations=     8 aa    -0.170018        0.985623       -0.830561    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19210370     iterations=    14 aa     -1.30681        -1.36437       -0.420656    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34676733     iterations=     7 aa     0.936083       -0.399210        -2.21935    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97666739     iterations=     9 aa     -1.01825        0.249460         1.29522    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34676733     iterations=    13 aa     0.765231        0.309842       -0.757478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34254975     iterations=     8 aa     0.526071        -1.19699        0.502951    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.97666739     iterations=    13 aa    -0.880092        0.475330        0.831463    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.97666739     iterations=    15 aa    -0.533424        0.808823       -0.735134E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12998532     iterations=    18 aa    -0.276065E-01    0.111019         2.11052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15482698     iterations=     8 aa      2.57690         1.09385       -0.289978    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.57438619     iterations=    10 aa     -2.19921       -0.780960         1.22548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15482698     iterations=    15 aa      2.47045        -1.86730       -0.605382    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97666739     iterations=     8 aa     0.800457        0.994718        -2.33875    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53590122     iterations=     9 aa     -1.27949         2.34360         1.24391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21795349     iterations=    11 aa     -2.85882       -0.567271        0.345630    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19210370     iterations=     9 aa      1.26626        0.534130        -1.21584    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.97666739     iterations=    15 aa    -0.664168        -2.26978       -0.980516    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22236764     iterations=     9 aa     -1.07586        0.438465E-01    0.221480    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.57438619     iterations=    20 aa     0.742394       -0.789023       -0.168311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10355383     iterations=    16 aa     -1.16291         1.51350        -1.45707    
guidesymopt> BEST orientation guidesym value     -20.97666739     for aa     -1.018251930        0.2494604724         1.295217143     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1356894     RMS=    0.7603094968E-02
guidesymcheck> mean and sd:         0.4402759112        0.4213964426 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7214147753        1.7214147753       -3.8068385009
guidesymcheck> mean and sd:         0.4297080141        0.4047451854 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.6589204720        3.3803352473       -3.8068385009
      10        2.0210272661        3.4522381515       -3.9111949741
guidesymcheck> suggest replacing atom       10 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79364 E=     -119.1505141436 steps=   50 RMS= 0.77702E-02                               t=     4694.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79365 E=     -120.5963798858 steps=   53 RMS= 0.77856E-02                               t=     4694.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79366 E=    -119.811492978276     steps=   74 RMS= 0.57569E-02 Markov E=    -121.135689444726     t=     4694.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79367 E=    -120.567760085801     steps=  138 RMS= 0.75482E-02 Markov E=    -121.135689444726     t=     4694.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79368 E=    -119.755515175116     steps=   85 RMS= 0.69879E-02 Markov E=    -121.135689444726     t=     4694.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79369 E=    -121.135884179930     steps=   75 RMS= 0.75940E-02 Markov E=    -121.135689444726     t=     4694.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79370 E=    -120.460314145567     steps=   75 RMS= 0.79031E-02 Markov E=    -121.135884179930     t=     4694.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79371 E=    -119.762558339533     steps=  129 RMS= 0.63693E-02 Markov E=    -121.135884179930     t=     4694.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79372 E=    -118.243470909010     steps=   78 RMS= 0.76287E-02 Markov E=    -121.135884179930     t=     4694.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79373 E=    -120.647504030859     steps=  110 RMS= 0.73186E-02 Markov E=    -121.135884179930     t=     4694.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79374 E=    -119.909910199687     steps=   99 RMS= 0.59391E-02 Markov E=    -121.135884179930     t=     4694.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79375 E=    -120.353448415586     steps=   90 RMS= 0.72701E-02 Markov E=    -121.135884179930     t=     4694.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79376 E=    -120.269175088351     steps=   72 RMS= 0.71151E-02 Markov E=    -121.135884179930     t=     4695.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79377 E=    -120.799961106674     steps=   96 RMS= 0.53597E-02 Markov E=    -121.135884179930     t=     4695.0
guidesymopt> initial guidesym value for identity orientation=    -19.86796899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24449078    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03017120     iterations=     8 aa     -1.55278       -0.315090        0.406154    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.95646405     iterations=    14 aa      1.72286       -0.914092        -1.46419    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30404525     iterations=     7 aa      1.22714         1.90998       -0.174367    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60738731     iterations=    12 aa    -0.458491         2.16860       -0.743529    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03017120     iterations=    15 aa     -1.54666        0.288559       -0.197318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05475193     iterations=    12 aa    -0.246812        -1.51081         1.79947    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92493214     iterations=    11 aa     0.435290       -0.720486E-01   -0.917714    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24449078     iterations=    25 aa      3.36137       -0.630962         1.37857    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24449078     iterations=    17 aa      1.02459       -0.774584        -2.50912    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08681487     iterations=    10 aa    -0.729040E-01     1.30606         1.52510    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07965568     iterations=     6 aa      1.83341       -0.959598       -0.307282    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88415491     iterations=    10 aa    -0.127060        0.999458       -0.919824    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.87321835     iterations=     7 aa    -0.100779        -1.41463        0.124522    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07113024     iterations=    10 aa     -1.70269        -1.01027       -0.772929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87454508     iterations=    14 aa     0.408537        0.723702         1.39130    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96798347     iterations=    29 aa     -2.39503        -1.93120       -0.185780    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30404525     iterations=    10 aa     -2.04615         1.68178         1.19374    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88415491     iterations=    17 aa    -0.723744        0.653621        0.384279    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02576875     iterations=    11 aa      1.36885         2.92036       -0.108201    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92758016     iterations=    11 aa     -1.79568       -0.326073         2.02716    
guidesymopt> BEST orientation guidesym value     -20.88415491     for aa    -0.7237437853        0.6536212857        0.3842789055     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7999611     RMS=    0.5359655941E-02
guidesymcheck> mean and sd:         0.4427770120        0.4398009773 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        1.7839543635        1.7839543635       -3.5293521655
guidesymcheck> mean and sd:         0.4457861810        0.4450243816 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.7824152652        3.3469561915       -3.7726811859
       9        1.9029701004        1.9226544578       -3.8257154247
guidesymcheck> suggest replacing atom        9 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79378 E=     -120.5631506799 steps=   83 RMS= 0.61453E-02                               t=     4695.1
guidesymcheck> suggest replacing atom       49 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79379 E=     -119.3199292365 steps=   47 RMS= 0.75809E-02                               t=     4695.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79380 E=    -119.423885411395     steps=   72 RMS= 0.51194E-02 Markov E=    -120.799961106674     t=     4695.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79381 E=    -120.010462579591     steps=  112 RMS= 0.65799E-02 Markov E=    -120.799961106674     t=     4695.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79382 E=    -120.756417688575     steps=   77 RMS= 0.73969E-02 Markov E=    -120.799961106674     t=     4695.3
guidesymopt> initial guidesym value for identity orientation=    -20.08170703    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.60358454    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45879402     iterations=    10 aa      1.23035         1.63216        0.462616E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20106514     iterations=    15 aa      1.46210        -2.00947         1.58288    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23577983     iterations=     8 aa    -0.428745        -1.56209         2.64078    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04347237     iterations=    20 aa     0.239258         2.10238         2.18188    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06037561     iterations=     9 aa     -1.07009         1.23944        -2.02447    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71681134     iterations=    10 aa    -0.406249        0.994524E-01    0.716217    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85084635     iterations=     9 aa     0.532771         1.22298         2.01304    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07152443     iterations=    16 aa     -2.54866         1.23285        0.111769    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.60358454     iterations=    11 aa    -0.342504         2.19769       -0.737728    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11827917     iterations=    14 aa     0.566963         1.48126       -0.946123    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.60358454     iterations=     8 aa      1.04336         2.26541        -1.30222    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04347237     iterations=     9 aa      1.26527         1.07743         1.16799    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.90205437     iterations=     8 aa    -0.618548        0.753641        0.109460    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07744810     iterations=    13 aa    -0.679474         1.69648        -2.27297    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21046843     iterations=     8 aa     0.859585E-01    0.202127E-01    -1.40571    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45879402     iterations=    21 aa     -1.13935       -0.275173        -1.16094    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34737821     iterations=    11 aa     0.338348        0.817170        0.633245    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45879402     iterations=    20 aa      1.82843        0.989706       -0.485546    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60358454     iterations=    19 aa      1.14820        0.186080         1.68866    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.90205437     iterations=    11 aa     0.372154        -2.18363       -0.519907    
guidesymopt> BEST orientation guidesym value     -20.90205437     for aa    -0.6185484006        0.7536405993        0.1094597483     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7564177     RMS=    0.7396914350E-02
guidesymcheck> mean and sd:         0.4506373212        0.4212729870 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7834555691        1.7834555691       -3.8165394714
guidesymcheck> mean and sd:         0.4385130152        0.4132995621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.8938992658        1.9285265765       -3.8634351943
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79383 E=    -120.001120444232     steps=  108 RMS= 0.62593E-02 Markov E=    -120.756417688575     t=     4695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79384 E=    -119.617577910235     steps=  111 RMS= 0.55497E-02 Markov E=    -120.756417688575     t=     4695.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79385 E=    -119.826732089730     steps=  157 RMS= 0.69926E-02 Markov E=    -120.756417688575     t=     4695.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79386 E=    -120.299973717918     steps=   98 RMS= 0.66643E-02 Markov E=    -120.756417688575     t=     4695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79387 E=    -120.122763358138     steps=   78 RMS= 0.76598E-02 Markov E=    -120.756417688575     t=     4695.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79388 E=    -120.695737589232     steps=  124 RMS= 0.51318E-02 Markov E=    -120.756417688575     t=     4695.7
guidesymopt> initial guidesym value for identity orientation=    -19.77801751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10361296    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68450041     iterations=     9 aa      1.85822        -1.15610        0.410925    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68450041     iterations=    10 aa    -0.211512        0.990936       -0.815909    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.80625975     iterations=    12 aa      1.49914        0.149560       -0.108844    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10141738     iterations=    18 aa     -2.04262        0.353218         1.60226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.10141738     iterations=    10 aa     0.580308        -1.28294        0.306348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15382855     iterations=    12 aa    -0.931951       -0.362139       -0.610772    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.80625975     iterations=    12 aa    -0.335255        -1.98554         1.78198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.68577022     iterations=    10 aa     0.338242        0.769334         1.63829    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10141738     iterations=    16 aa    -0.479760         1.67328        0.571897E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72422420     iterations=    11 aa     0.766922        -2.45194        0.729391    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96962221     iterations=    13 aa     0.538846        0.776307        0.186448    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.78286969     iterations=    10 aa      2.54310         1.85001       -0.551742    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80338222     iterations=     6 aa     0.488063        -1.84403        -1.88924    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89720420     iterations=     8 aa     0.621031        -1.65776         1.91027    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10141738     iterations=    18 aa      1.52547         1.34092        -1.51863    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86639923     iterations=    10 aa     0.301902E-01    0.128289        0.713084E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.71453567     iterations=     8 aa     0.963169        0.652468        0.236450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80338222     iterations=     7 aa     -1.59334       -0.338187        0.415750    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.92716478     iterations=    16 aa     0.886392         1.80930       -0.118115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.63468497     iterations=     6 aa      1.15041        0.166829        0.229599    
guidesymopt> BEST orientation guidesym value     -20.68450041     for aa      1.858222933        -1.156099291        0.4109252255     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6957376     RMS=    0.5131815437E-02
guidesymcheck> mean and sd:         0.4306727811        0.3793904367 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8512483715        1.8512483715       -3.8785177523
guidesymcheck> mean and sd:         0.4366960494        0.3951009424 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        2.0260797217        2.8705002435       -3.7289163238
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79389 E=    -120.927307630591     steps=  105 RMS= 0.79743E-02 Markov E=    -120.695737589232     t=     4695.8
guidesymopt> initial guidesym value for identity orientation=    -20.06491419    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.40600451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05167269     iterations=     9 aa    -0.774428         1.94046        -1.95774    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93285260     iterations=     6 aa     -1.27501        0.895372         1.82181    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17818796     iterations=     7 aa      1.15005        -1.56696         2.19386    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.60825903     iterations=    11 aa     -1.14036       -0.107808         1.81660    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18075223     iterations=    21 aa      1.82254        0.987972       -0.839506    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48974855     iterations=    10 aa      1.05661        -2.27721         1.30941    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.35451397     iterations=    10 aa    -0.648412E-01    -1.48897       -0.303548    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28483252     iterations=    22 aa     0.747577       -0.491512       -0.599197E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.71383178     iterations=    13 aa     -2.53870       -0.149014         1.52920    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93285260     iterations=    13 aa    -0.519042        -1.77147       -0.206163    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18657010     iterations=    21 aa     0.112161E-01   -0.128874         2.10206    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28991311     iterations=     7 aa     -1.37332         2.07832         1.01291    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.85741706     iterations=     9 aa      2.40404         1.25656        -1.11312    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.28991311     iterations=    15 aa    -0.988754E-01   -0.899300        0.613148    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.60825903     iterations=    19 aa     -1.16386       -0.230379         1.99385    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84081605     iterations=     8 aa     0.874169        -2.49778        -1.03881    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14952988     iterations=    15 aa      1.27989         1.03717         1.17622    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40600451     iterations=    19 aa     0.655287       -0.780558       -0.261435    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28991311     iterations=    15 aa     0.750010       -0.825892         2.16074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.48974855     iterations=     8 aa      1.10358       -0.447014E-02    -1.38738    
guidesymopt> BEST orientation guidesym value     -20.60825903     for aa     -1.163864033       -0.2303785973         1.993849505     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9273076     RMS=    0.7974274244E-02
guidesymcheck> mean and sd:         0.4460589917        0.3690139563 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0814999161        2.0814999161       -3.8064016920
guidesymcheck> mean and sd:         0.4695389381        0.3920445265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.9222081295        2.0527817841       -3.8308704141
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79390 E=    -120.913752220805     steps=   71 RMS= 0.63873E-02 Markov E=    -120.927307630591     t=     4695.9
guidesymopt> initial guidesym value for identity orientation=    -20.15761176    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48566541    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09702781     iterations=    11 aa    -0.719006         1.79636        -1.65262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79624248     iterations=     7 aa     -2.36751       -0.332877       -0.153840    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09702781     iterations=    11 aa    -0.274461         2.09233        -1.95772    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.52806333     iterations=    10 aa      1.10740       -0.216601E-01    -1.40787    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17103478     iterations=    23 aa     0.942196        -1.11878         1.86241    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.73514171     iterations=    20 aa      1.95753        -1.02350        0.483183    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27391573     iterations=    17 aa      1.76807         1.52651        0.273524    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52806333     iterations=    21 aa    -0.675898E-01     1.13461         1.58127    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.73514171     iterations=    11 aa     0.694732        -2.08117       -0.388456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48566541     iterations=    14 aa    -0.495115E-01     2.31378       -0.898791    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03218154     iterations=     9 aa     -1.77161       -0.959006        0.597184    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.43018067     iterations=     7 aa      1.81843         1.31906       -0.665429E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.73514171     iterations=     8 aa    -0.766357        -2.27137        -1.06009    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00666706     iterations=     9 aa     -1.41523         1.08900        -1.26825    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00666706     iterations=    15 aa      1.46932       -0.620831       -0.930355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43018067     iterations=    10 aa      1.69939         1.46814        0.251286E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27391573     iterations=    20 aa    -0.802603       -0.198664       -0.372268    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12714578     iterations=    28 aa     0.906037       -0.270595        -2.61334    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27391573     iterations=    12 aa     0.876980         2.28536        0.737995    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73514171     iterations=     8 aa    -0.802316E-01    -2.27861       -0.776162    
guidesymopt> BEST orientation guidesym value     -20.73514171     for aa    -0.8023159886E-01    -2.278607884       -0.7761622061     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9137522     RMS=    0.6387345443E-02
guidesymcheck> mean and sd:         0.4575682072        0.3928928092 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.8786527963        1.8786527963       -3.8288733574
guidesymcheck> mean and sd:         0.4291736343        0.3562953793 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.1103072934        2.1709679664       -3.8012208008
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79391 E=    -119.789945394800     steps=   71 RMS= 0.71118E-02 Markov E=    -120.913752220805     t=     4695.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79392 E=    -118.878828738764     steps=  118 RMS= 0.65833E-02 Markov E=    -120.913752220805     t=     4696.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79393 E=    -120.472361097797     steps=   60 RMS= 0.59539E-02 Markov E=    -120.913752220805     t=     4696.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79394 E=    -119.675254800582     steps=  108 RMS= 0.71441E-02 Markov E=    -120.913752220805     t=     4696.1
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79395 E=    -119.064570881766     steps=  118 RMS= 0.70197E-02 Markov E=    -120.913752220805     t=     4696.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79396 E=    -120.932185591135     steps=  105 RMS= 0.63892E-02 Markov E=    -120.913752220805     t=     4696.2
guidesymopt> initial guidesym value for identity orientation=    -20.25430466    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44716478    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44716478     iterations=    19 aa     0.959891         1.18832         2.83122    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77052485     iterations=    10 aa      1.14728         1.65442         1.39002    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12872797     iterations=    14 aa    -0.461764         1.99661        -1.84795    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41075111     iterations=     9 aa     0.397301        -1.42928        0.212086    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51489758     iterations=    15 aa     0.374045         2.33832        0.752094    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06685683     iterations=     6 aa      2.03096        0.252392       -0.152299    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18298990     iterations=    18 aa     0.963943         1.64999       -0.194053    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.58303014     iterations=    13 aa     0.770826        0.648570       -0.107239    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.10045028     iterations=     9 aa     -2.64524        0.622672        -1.51176    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.58303014     iterations=    17 aa      1.08130        0.776808E-01    -1.24751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.18298990     iterations=    13 aa     0.607514         1.80771        0.827125E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05192193     iterations=    14 aa     0.859202         1.01761         1.44880    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51489758     iterations=    10 aa      2.31903       -0.992811        -1.07002    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70719792     iterations=     9 aa      1.13763        -1.82516       -0.937049E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90844243     iterations=    11 aa     0.662501         1.92423        -1.94692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23777430     iterations=    11 aa     0.706574        -2.48491        0.620197    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70719792     iterations=    15 aa     -1.03366        0.266234         1.24093    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.30496787     iterations=     7 aa    -0.638904E-01    0.245812E-01    0.174011E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.70719792     iterations=    13 aa    -0.652890        -2.25519        -1.01104    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44716478     iterations=     9 aa     -2.28419       -0.781136E-01    0.845633    
guidesymopt> BEST orientation guidesym value     -20.70719792     for aa     -1.033659643        0.2662337569         1.240932544     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.9321856     RMS=    0.6389197821E-02
guidesymcheck> mean and sd:         0.4707354476        0.3861305605 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0831365274        2.0831365274       -3.8114828565
guidesymcheck> mean and sd:         0.4922878217        0.4026958799 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       9        1.7630868533        1.8620002753       -3.8076816467
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79397 E=    -120.262266013195     steps=   95 RMS= 0.73780E-02 Markov E=    -120.932185591135     t=     4696.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79398 E=    -120.174549969720     steps=   57 RMS= 0.62350E-02 Markov E=    -120.932185591135     t=     4696.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79399 E=    -120.687030350332     steps=   96 RMS= 0.73886E-02 Markov E=    -120.932185591135     t=     4696.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79400 E=    -120.035644181130     steps=   77 RMS= 0.74313E-02 Markov E=    -120.932185591135     t=     4696.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79401 E=    -120.820043957996     steps=   91 RMS= 0.69927E-02 Markov E=    -120.932185591135     t=     4696.5
guidesymopt> initial guidesym value for identity orientation=    -20.06861290    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39479119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.15722566     iterations=    18 aa     -1.39321        0.110360        -1.35978    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.55915061     iterations=    22 aa    -0.955458        0.436846        0.894041    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.55915061     iterations=    14 aa    -0.730600E-01     1.06443        -1.05935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15722566     iterations=    22 aa     -1.03679         2.06749         1.64899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.88229713     iterations=     9 aa    -0.170958         2.23775         1.71877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16076706     iterations=    12 aa     -1.23846         1.23635        -1.07995    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31740722     iterations=     9 aa     -1.43458         1.39364       -0.286934    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38108743     iterations=    12 aa      1.09562         1.96790       -0.934535E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.91344139     iterations=    10 aa     -1.30518        -1.77456         2.08456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16076706     iterations=     9 aa      1.30426       -0.867501       -0.826765    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.55915061     iterations=    16 aa     0.613174         1.09636        -2.07958    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17468606     iterations=    10 aa      2.65576         1.46394        0.799436E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.92737215     iterations=     8 aa     0.342667E-02     1.74259        0.430769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39479119     iterations=     7 aa    -0.399189E-01     2.26694       -0.852006    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.15722566     iterations=    12 aa      1.84373        0.524799       -0.605620    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98684703     iterations=     8 aa     -1.30361         1.23927        -1.35290    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.92737215     iterations=     9 aa     -1.61087       -0.392982        -1.66399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07026219     iterations=     7 aa    -0.859873         1.08544        -1.97161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41780444     iterations=    16 aa     0.341883        -1.14304         2.09575    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16076706     iterations=     6 aa     -1.63148        0.733857E-01    0.353851E-01
guidesymopt> BEST orientation guidesym value     -20.55915061     for aa    -0.9554579611        0.4368463681        0.8940414500     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8200440     RMS=    0.6992720802E-02
guidesymcheck> mean and sd:         0.4725362213        0.4024416407 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.4810732689        2.4810732689       -3.7599622882
guidesymcheck> mean and sd:         0.4975398509        0.3976521448 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79402 E=    -120.112127751766     steps=  126 RMS= 0.73766E-02 Markov E=    -120.820043957996     t=     4696.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79403 E=    -120.369091745808     steps=   94 RMS= 0.75430E-02 Markov E=    -120.820043957996     t=     4696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79404 E=    -120.433803260203     steps=  100 RMS= 0.64520E-02 Markov E=    -120.820043957996     t=     4696.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79405 E=    -120.327993070048     steps=  125 RMS= 0.70811E-02 Markov E=    -120.820043957996     t=     4696.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79406 E=    -119.772012362123     steps=   68 RMS= 0.70196E-02 Markov E=    -120.820043957996     t=     4696.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79407 E=    -119.469002821766     steps=  123 RMS= 0.70548E-02 Markov E=    -120.820043957996     t=     4696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79408 E=    -120.644854723116     steps=   73 RMS= 0.76016E-02 Markov E=    -120.820043957996     t=     4696.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79409 E=    -120.276070363009     steps=   83 RMS= 0.62440E-02 Markov E=    -120.820043957996     t=     4697.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79410 E=    -118.886581648659     steps=  150 RMS= 0.61400E-02 Markov E=    -120.820043957996     t=     4697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79411 E=    -120.297653737970     steps=  114 RMS= 0.75407E-02 Markov E=    -120.820043957996     t=     4697.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79412 E=    -120.101579014655     steps=  119 RMS= 0.76987E-02 Markov E=    -120.820043957996     t=     4697.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79413 E=    -118.432834368103     steps=  105 RMS= 0.46031E-02 Markov E=    -120.820043957996     t=     4697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79414 E=    -119.059507980056     steps=  106 RMS= 0.71209E-02 Markov E=    -120.820043957996     t=     4697.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79415 E=    -119.952303944106     steps=  116 RMS= 0.79423E-02 Markov E=    -120.820043957996     t=     4697.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79416 E=    -119.371097272530     steps=  191 RMS= 0.76861E-02 Markov E=    -120.820043957996     t=     4697.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79417 E=    -120.183835577372     steps=  112 RMS= 0.79925E-02 Markov E=    -120.820043957996     t=     4697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79418 E=    -119.866560095666     steps=   76 RMS= 0.70724E-02 Markov E=    -120.820043957996     t=     4697.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79419 E=    -120.986861354859     steps=   93 RMS= 0.61129E-02 Markov E=    -120.820043957996     t=     4697.7
guidesymopt> initial guidesym value for identity orientation=    -20.09940472    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12714463    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54333569     iterations=     9 aa     -1.03587        0.675758        -2.31418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54333569     iterations=    10 aa      1.97949        -1.84044        -1.37349    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82194860     iterations=    23 aa     -1.67864        0.370030        0.543714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82194860     iterations=     8 aa      1.25309         1.55076         2.23413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79171934     iterations=    17 aa      1.52192         1.76203         1.36384    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73574449     iterations=    13 aa     0.427965E-01    -2.54974       -0.165542    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54333569     iterations=    13 aa    -0.475208E-01    -1.05338         1.51257    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16568325     iterations=     8 aa    -0.327124E-01   -0.159703         2.72182    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41969704     iterations=    17 aa     -1.96684        0.894303        0.375048    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86169150     iterations=     8 aa      1.36380        0.806338       -0.547376    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41969704     iterations=    18 aa     -1.96063        -1.85743         1.48038    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41391703     iterations=     7 aa    -0.241347       -0.849062        0.239539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41969704     iterations=    12 aa     0.190805        -1.05480        -1.17100    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82623351     iterations=     8 aa     -1.16950        0.680689         2.55351    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82194860     iterations=     6 aa      1.47355        0.976516         1.82995    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41969704     iterations=    11 aa     -1.77169         1.20428        0.177343    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.16568325     iterations=    10 aa    -0.964010E-01    0.840931E-01    -1.44439    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92788720     iterations=     7 aa    -0.921155         1.66678        -1.43553    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41969704     iterations=     8 aa      1.04280       -0.180247         1.05126    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.73976756     iterations=    10 aa    -0.875780        0.426092        0.765142    
guidesymopt> BEST orientation guidesym value     -20.73976756     for aa    -0.8757798450        0.4260920700        0.7651418049     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9868614     RMS=    0.6112885404E-02
guidesymcheck> mean and sd:         0.4099841185        0.3695620242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.5291550187        2.5291550187       -3.7876025234
guidesymcheck> mean and sd:         0.4256070283        0.3660145222 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.5652960829        1.8728157326       -3.6424977384
      42        1.7207044953        2.0241391081       -3.0161270120
guidesymcheck> suggest replacing atom       42 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79420 E=     -120.9870535132 steps=   32 RMS= 0.59252E-02                               t=     4697.7
guidesymcheck> suggest replacing atom       20 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79421 E=     -119.7367434942 steps=  146 RMS= 0.73519E-02                               t=     4697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79422 E=    -118.821043426372     steps=  113 RMS= 0.65351E-02 Markov E=    -120.986861354859     t=     4697.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79423 E=    -120.309674492929     steps=   87 RMS= 0.63565E-02 Markov E=    -120.986861354859     t=     4697.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79424 E=    -118.953107896350     steps=   65 RMS= 0.76328E-02 Markov E=    -120.986861354859     t=     4697.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79425 E=    -120.638356083119     steps=  108 RMS= 0.73626E-02 Markov E=    -120.986861354859     t=     4698.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79426 E=    -120.791971944922     steps=   72 RMS= 0.64840E-02 Markov E=    -120.986861354859     t=     4698.0
guidesymopt> initial guidesym value for identity orientation=    -20.00690375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66685486    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.66685486     iterations=    12 aa     -1.02608       -0.158683E-01     1.52399    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17124743     iterations=     8 aa    -0.284519E-01     2.51413        -1.06178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17672492     iterations=    13 aa    -0.623991        -1.03766         1.40196    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17286903     iterations=    10 aa    -0.851688        0.809236        0.469007    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.66685486     iterations=     8 aa    -0.542296        0.746174       -0.243348    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03999279     iterations=     8 aa     0.324444         1.34049        0.241732    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.99950677     iterations=    18 aa      1.91861        -2.07779        0.935415    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08953416     iterations=    15 aa     -1.28591         1.24701         1.06618    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17672492     iterations=    15 aa     0.899749        -2.41862        -1.57077    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.66685486     iterations=    11 aa      1.96549        -1.08059        0.337475    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32561628     iterations=    14 aa    -0.428237         2.11750        -1.03269    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93759547     iterations=     9 aa      2.59293       -0.690419       -0.543618    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08729383     iterations=    28 aa    -0.146669        -3.04414        0.758484E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77681571     iterations=    14 aa    -0.388952        0.485771        0.875325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31463664     iterations=    14 aa    -0.863068       -0.148134E-01   -0.860628    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31531466     iterations=     9 aa    -0.772526        -1.10944        -2.67283    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32561628     iterations=    24 aa      1.07848       -0.406417        0.315450    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.80487885     iterations=    10 aa     0.562722         2.63082       -0.297942    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24340406     iterations=     9 aa     -1.19930        0.396766        -2.67050    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25708172     iterations=     9 aa     -2.30424        0.526266        -1.07620    
guidesymopt> BEST orientation guidesym value     -20.66685486     for aa     -1.026083730       -0.1586832240E-01     1.523985732     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7919719     RMS=    0.6484025443E-02
guidesymcheck> mean and sd:         0.4463044794        0.4005739194 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.8136087109        1.8136087109       -3.6208025391
      33        2.2816129492        2.2816129492       -3.8118239237
guidesymcheck> suggest replacing atom       33 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79427 E=     -120.7919112049 steps=   56 RMS= 0.76953E-02                               t=     4698.1
guidesymcheck> suggest replacing atom       20 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79428 E=     -119.4925737418 steps=   68 RMS= 0.64105E-02                               t=     4698.2
guidesymcheck> mean and sd:         0.4330579659        0.3343640098 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.8908268064        2.3227984809       -2.5300673314
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79429 E=    -119.098380174918     steps=  100 RMS= 0.54487E-02 Markov E=    -120.791971944922     t=     4698.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79430 E=    -120.026900310121     steps=  144 RMS= 0.69717E-02 Markov E=    -120.791971944922     t=     4698.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79431 E=    -119.580454777619     steps=  238 RMS= 0.71923E-02 Markov E=    -120.791971944922     t=     4698.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79432 E=    -120.293823072742     steps=  126 RMS= 0.69350E-02 Markov E=    -120.791971944922     t=     4698.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79433 E=    -120.282653936279     steps=  109 RMS= 0.57646E-02 Markov E=    -120.791971944922     t=     4698.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79434 E=    -121.597193418877     steps=  127 RMS= 0.72162E-02 Markov E=    -120.791971944922     t=     4698.6
guidesymopt> initial guidesym value for identity orientation=    -19.98194984    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65080544    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38133582     iterations=    10 aa     0.169920         1.02791         1.17841    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.62067714     iterations=     8 aa     0.403378         2.42032        -1.06361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03433842     iterations=     9 aa     0.682196        -1.29121         1.03661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03433842     iterations=    10 aa     0.910499        -1.20453         1.29598    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.54639825     iterations=    11 aa    -0.863414        0.861696        -2.68001    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54639825     iterations=     9 aa    -0.199496       -0.891794         1.25803    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38133582     iterations=    12 aa     0.971839        0.282102       -0.881094    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62067714     iterations=    12 aa      1.00125        0.796365         2.48483    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68088980     iterations=     7 aa    -0.860573         1.85961        0.232766    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07395076     iterations=    17 aa    -0.417566E-03    0.143176        -2.04954    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11550758     iterations=    10 aa      2.04479        0.975295E-01   -0.299856    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62067714     iterations=    10 aa     0.231426       -0.969361        -1.16560    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.05941384     iterations=     9 aa     -1.40622        0.346311        -1.52236    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03296470     iterations=     7 aa     0.586328E-01     1.00812        0.616900    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.65080544     iterations=    15 aa      2.31898       -0.425194E-01    0.871134    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.80113462     iterations=     8 aa     -2.72174        0.596971E-01    0.449415    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62067714     iterations=    10 aa    -0.556060E-01    -1.06949        -1.68460    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09328967     iterations=     8 aa     -2.00822        -1.21464        0.774122E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62067714     iterations=     8 aa     -1.75044         1.34356        0.554192E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85998332     iterations=     9 aa     -1.85379        -2.15255        0.635193    
guidesymopt> BEST orientation guidesym value     -20.65080544     for aa      2.318979054       -0.4251939762E-01    0.8711343482     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5971934     RMS=    0.7216167987E-02
guidesymcheck> mean and sd:         0.4500232704        0.3506997619 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0622822746        2.0622822746       -3.8569310302
guidesymcheck> mean and sd:         0.4401702858        0.3202186435 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.4142669930        1.8877482942       -3.8605548148
      20        1.7220415682        2.4833343569       -3.8477422064
guidesymcheck> suggest replacing atom       20 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79435 E=     -119.4929247780 steps=   58 RMS= 0.71005E-02                               t=     4698.7
guidesymcheck> suggest replacing atom       61 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79436 E=     -119.6756747210 steps=  161 RMS= 0.65319E-02                               t=     4698.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79437 E=    -119.726287914662     steps=   89 RMS= 0.70734E-02 Markov E=    -121.597193418877     t=     4698.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79438 E=    -121.596731190704     steps=   71 RMS= 0.75611E-02 Markov E=    -121.597193418877     t=     4698.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79439 E=    -121.560843619834     steps=   60 RMS= 0.78147E-02 Markov E=    -121.596731190704     t=     4698.9
guidesymopt> initial guidesym value for identity orientation=    -20.06654675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19519491    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81752355     iterations=     9 aa      2.24596         1.01038         1.20393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16738235     iterations=    10 aa     -2.18725        0.766979        -1.68510    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53803657     iterations=    13 aa    -0.765785       -0.333176       -0.522194    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45241856     iterations=    11 aa    -0.874851        -2.02853        0.480897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21567688     iterations=    12 aa    -0.289018       -0.828835        0.168027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10255532     iterations=    15 aa    -0.360104        -1.37565        -1.04141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45241856     iterations=    17 aa    -0.489735         1.14658         2.22469    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.81752355     iterations=    15 aa    -0.935902        -1.23136         2.86608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13170526     iterations=     8 aa     0.442338         1.56273       -0.855802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30571323     iterations=    15 aa    -0.375127         1.63871        0.244215    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10383006     iterations=     9 aa     0.678421E-01   -0.601920        0.676388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53803657     iterations=    13 aa     0.141962       -0.970827         1.92044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19519491     iterations=    12 aa     -2.16837        -2.23116       -0.148070    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05895627     iterations=     9 aa     -1.28352         1.29165        -1.01266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45241856     iterations=    11 aa      1.04705       -0.886068        -2.57089    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05186745     iterations=    18 aa    -0.541169        -1.16178        0.726696    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01660673     iterations=    12 aa     0.498185        -1.89444        -1.82555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53803657     iterations=    13 aa    -0.772014         2.51283         1.06417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19519491     iterations=    16 aa    -0.610195E-01    0.781269E-01    0.276394    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19680805     iterations=     6 aa     -1.99651       -0.460861         1.40467    
guidesymopt> BEST orientation guidesym value     -20.81752355     for aa    -0.9359018871        -1.231363584         2.866082912     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5608436     RMS=    0.7814675376E-02
guidesymcheck> mean and sd:         0.4486116381        0.3223483230 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4233622575        0.2884854018 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79440 E=    -121.561678488027     steps=   64 RMS= 0.52951E-02 Markov E=    -121.560843619834     t=     4699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79441 E=    -120.839256216529     steps=   75 RMS= 0.55575E-02 Markov E=    -121.561678488027     t=     4699.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79442 E=    -121.464038968504     steps=   77 RMS= 0.58420E-02 Markov E=    -121.561678488027     t=     4699.1
guidesymopt> initial guidesym value for identity orientation=    -19.87383105    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98480780    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.50703227     iterations=     8 aa     -1.07312       -0.862945E-01     1.63165    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94540360     iterations=    12 aa     -1.55560        -2.68303        0.493554    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95432869     iterations=    12 aa      1.46194         1.23497        -1.31968    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30618205     iterations=    12 aa      2.31939       -0.121750       -0.821549    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87048507     iterations=    15 aa     -1.47153       -0.580998        0.698868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87048507     iterations=     8 aa      1.31248        -1.05723       -0.938104    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73591946     iterations=    16 aa      1.77427        0.489304       -0.982904    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.79402307     iterations=     9 aa     -1.31060        0.596757        0.134617    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30618205     iterations=    10 aa      2.31861       -0.713394        -1.05324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98480780     iterations=    16 aa     0.449612E-01   -0.229042         2.75109    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10590520     iterations=     7 aa      1.15492       -0.587021         2.73950    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92700254     iterations=    17 aa      1.25439         2.24035       -0.266954    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84298220     iterations=     7 aa      2.56427        0.918065E-01    0.349029    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33002839     iterations=     8 aa     0.164024        -2.39002        0.971816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84979928     iterations=    13 aa     0.295563         1.29124        0.674163    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.87048507     iterations=     9 aa     0.901145         1.69556         1.69824    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.50703227     iterations=    10 aa      1.46759        -1.63015       -0.302832E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79355020     iterations=    11 aa     0.210092        -1.62374        -1.39935    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.59429954     iterations=    17 aa     -1.89834        -2.00817         1.40328    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30618205     iterations=     9 aa    -0.203815         2.39231         1.00589    
guidesymopt> BEST orientation guidesym value     -20.59429954     for aa     -1.898335160        -2.008166531         1.403280822     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4640390     RMS=    0.5841971823E-02
guidesymcheck> mean and sd:         0.4613882718        0.3778727036 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.8135980917        1.8135980917       -3.8551837942
guidesymcheck> mean and sd:         0.4520615034        0.3758072886 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.9292133133        3.4791664521       -3.8790808154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79443 E=    -120.271111182038     steps=   95 RMS= 0.79369E-02 Markov E=    -121.464038968504     t=     4699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79444 E=    -120.639091413339     steps=  101 RMS= 0.64309E-02 Markov E=    -121.464038968504     t=     4699.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79445 E=    -120.702710539706     steps=   78 RMS= 0.77436E-02 Markov E=    -121.464038968504     t=     4699.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79446 E=    -121.040217313094     steps=   90 RMS= 0.75155E-02 Markov E=    -121.464038968504     t=     4699.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79447 E=    -121.587026883112     steps=  111 RMS= 0.78377E-02 Markov E=    -121.464038968504     t=     4699.4
guidesymopt> initial guidesym value for identity orientation=    -20.07309347    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84122854    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.22802342     iterations=    23 aa    -0.740515       -0.824904       -0.130245    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.84122854     iterations=    14 aa     -2.14597        0.480445        0.576355    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33311418     iterations=    11 aa     -2.12013        -2.35332       -0.957149    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23415046     iterations=     9 aa      1.09206        -1.36230        0.947141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23415046     iterations=    10 aa     -1.94103        0.273849         2.09747    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42402541     iterations=    12 aa      2.38723        0.351115E-01   -0.734163    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33659525     iterations=    10 aa      1.96785         2.20768       -0.200025    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.04101791     iterations=    10 aa    -0.534647         1.67230        -1.70762    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14082674     iterations=     8 aa     0.523915        -2.29852        -1.24212    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04101791     iterations=     9 aa      1.64326        0.450920        0.656925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.07481217     iterations=    12 aa     0.806307        -2.13161         1.90929    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11707910     iterations=     8 aa    -0.134801       -0.390416        -2.64869    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.84122854     iterations=     9 aa     -1.95793        -1.82422         1.45448    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11707910     iterations=     6 aa    -0.166904         2.93947       -0.362954    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84122854     iterations=    14 aa     0.196625E-01    -1.11545        -1.51054    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28798774     iterations=     8 aa     0.769944       -0.733922         2.30536    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19709314     iterations=     8 aa      2.57680        0.350423         1.51261    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07481217     iterations=    12 aa     -1.35329        -1.10442        0.281794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33659525     iterations=    15 aa     -3.00520        0.713120        0.341537    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65583305     iterations=    16 aa     0.191670        -2.35999       -0.684833    
guidesymopt> BEST orientation guidesym value     -20.84122854     for aa     0.5167298849E-01    -1.105921915        -1.458767632     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5870269     RMS=    0.7837677141E-02
guidesymcheck> mean and sd:         0.4434874386        0.3395803428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       7        1.4730006131        1.4730006131       -3.6236375695
guidesymcheck> mean and sd:         0.4374467118        0.3660497792 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.5505393226        2.8629229075       -3.5428958531
       2        1.5665107086        2.2814567832       -3.7671792109
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79448 E=     -120.3451843196 steps=   65 RMS= 0.61011E-02                               t=     4699.5
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79449 E=     -119.7926209613 steps=   47 RMS= 0.56447E-02                               t=     4699.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79450 E=    -119.707423499583     steps=  129 RMS= 0.77242E-02 Markov E=    -121.587026883112     t=     4699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79451 E=    -121.071331107425     steps=   58 RMS= 0.73763E-02 Markov E=    -121.587026883112     t=     4699.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79452 E=    -121.586982364937     steps=   84 RMS= 0.69259E-02 Markov E=    -121.587026883112     t=     4699.7
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79453 E=    -121.225963219310     steps=  149 RMS= 0.76606E-02 Markov E=    -121.586982364937     t=     4699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79454 E=    -120.522224730148     steps=   76 RMS= 0.64750E-02 Markov E=    -121.586982364937     t=     4699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79455 E=    -121.117184911708     steps=   57 RMS= 0.77643E-02 Markov E=    -121.586982364937     t=     4699.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79456 E=    -120.625310090636     steps=  141 RMS= 0.76553E-02 Markov E=    -121.586982364937     t=     4699.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79457 E=    -121.354356559013     steps=   73 RMS= 0.63711E-02 Markov E=    -121.586982364937     t=     4700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79458 E=    -120.717059559515     steps=   65 RMS= 0.75866E-02 Markov E=    -121.586982364937     t=     4700.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79459 E=    -121.086276108228     steps=   90 RMS= 0.68920E-02 Markov E=    -121.586982364937     t=     4700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79460 E=    -120.462259268844     steps=  103 RMS= 0.71715E-02 Markov E=    -121.586982364937     t=     4700.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79461 E=    -121.134027275094     steps=   71 RMS= 0.51016E-02 Markov E=    -121.586982364937     t=     4700.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79462 E=    -119.227466618227     steps=  121 RMS= 0.78963E-02 Markov E=    -121.586982364937     t=     4700.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79463 E=    -120.348624666701     steps=  105 RMS= 0.72066E-02 Markov E=    -121.586982364937     t=     4700.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79464 E=    -121.779971379532     steps=   77 RMS= 0.79641E-02 Markov E=    -121.586982364937     t=     4700.3
guidesymopt> initial guidesym value for identity orientation=    -19.99514260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50766559    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.30185049     iterations=     5 aa      2.33430       -0.942911        -1.52602    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82923415     iterations=    13 aa    -0.713480        -1.14443        -2.45530    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50766559     iterations=     7 aa    -0.830056        0.483383        0.618794    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16293834     iterations=    10 aa     -1.33944         1.99721         1.82161    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05991875     iterations=    16 aa     -1.25556        0.313904         1.67350    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12906864     iterations=    14 aa    -0.811234         1.59140        0.555644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.21567122     iterations=     8 aa     -2.56126        -1.33481        0.493744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14783232     iterations=    13 aa     -2.13920       -0.160126         2.33365    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.57009100     iterations=    16 aa     0.904096       -0.516966        -1.82895    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28625967     iterations=    13 aa     0.273335        0.890849        0.920408    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94610334     iterations=    16 aa      1.13413         1.12323         1.16973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57009100     iterations=    11 aa     0.755715        -2.59303         1.26329    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16698060     iterations=    10 aa    -0.716564         2.44517        0.511321    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57009100     iterations=    12 aa     -1.71829         2.04869        -1.24001    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12906864     iterations=     9 aa    -0.646658E-01    -1.39083       -0.225084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12906864     iterations=    15 aa     -1.60262       -0.698255        -1.99131    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10824874     iterations=     6 aa     0.672954       -0.741156E-01     1.00301    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82923415     iterations=    12 aa    -0.147210        -1.13164        -1.72104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15819850     iterations=     8 aa    -0.780411        0.709202       -0.807620    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86681925     iterations=     9 aa     -1.66434       -0.620515       -0.432770    
guidesymopt> BEST orientation guidesym value     -20.82923415     for aa    -0.7134796793        -1.144431619        -2.455301262     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7799714     RMS=    0.7964066318E-02
guidesymcheck> mean and sd:         0.4225444485        0.2773750268 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4355876305        0.3173624026 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5256287616        2.1299882718       -3.7743105797
      41        1.5529240536        2.3996592360       -3.7027436568
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79465 E=     -120.8576074110 steps=   94 RMS= 0.71049E-02                               t=     4700.4
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79466 E=     -120.7619152381 steps=  100 RMS= 0.60998E-02                               t=     4700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79467 E=    -120.855687593906     steps=   50 RMS= 0.75631E-02 Markov E=    -121.779971379532     t=     4700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79468 E=    -121.100791734979     steps=   78 RMS= 0.75091E-02 Markov E=    -121.779971379532     t=     4700.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79469 E=    -120.961894020722     steps=   69 RMS= 0.74542E-02 Markov E=    -121.779971379532     t=     4700.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79470 E=    -121.296782823321     steps=  162 RMS= 0.69715E-02 Markov E=    -121.779971379532     t=     4700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79471 E=    -119.940470755081     steps=   79 RMS= 0.72876E-02 Markov E=    -121.779971379532     t=     4700.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79472 E=    -121.753310958758     steps=   50 RMS= 0.66742E-02 Markov E=    -121.779971379532     t=     4700.7
guidesymopt> initial guidesym value for identity orientation=    -20.03562647    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46813208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06149843     iterations=     9 aa      1.02547        -1.22865         1.21966    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.56689768     iterations=    22 aa     -1.49675        -1.73972        0.415881    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46813208     iterations=    14 aa     0.506091         1.06487        -2.07911    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.86438553     iterations=    11 aa     -1.99354        0.387134        -1.73823    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79916079     iterations=    12 aa     -2.28229       -0.828053         1.17028    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.79916079     iterations=    12 aa      1.09030        0.172797E-01     1.37669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.40360070     iterations=     8 aa      2.15052        0.623086       -0.500465    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16354291     iterations=     8 aa    -0.864725       -0.133024E-01    -2.32928    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99314716     iterations=     9 aa     -1.81657       -0.681332        0.819510    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56689768     iterations=    34 aa     0.194374        -2.57362         1.12523    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.79916079     iterations=     9 aa     0.449854       -0.913230       -0.680339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14739304     iterations=     8 aa     0.366006        -1.34010        0.288823    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93284630     iterations=    10 aa    -0.680283        0.340185       -0.902384    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.92594498     iterations=    15 aa      2.88394        0.160452        -1.28827    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56689768     iterations=    14 aa     -2.23033        0.976993       -0.883791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.40360070     iterations=    11 aa     -1.07642        0.413902        -2.00172    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15939258     iterations=     8 aa     -2.17621       -0.285703         2.35614    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40360070     iterations=    18 aa    -0.952627         2.36212         1.22859    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.79916079     iterations=     8 aa      1.11317        0.683931         2.30932    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87486783     iterations=     7 aa    -0.816883E-01    0.355119        0.621991    
guidesymopt> BEST orientation guidesym value     -20.79916079     for aa      1.113174082        0.6839314179         2.309318015     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7533110     RMS=    0.6674196939E-02
guidesymcheck> mean and sd:         0.4225189519        0.2674337179 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4364202466        0.3128067972 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.5181227064        2.0238743517       -3.7680233511
      41        1.5943483458        2.4105077144       -3.6924080047
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79473 E=     -120.9564717679 steps=  105 RMS= 0.72449E-02                               t=     4700.8
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79474 E=     -120.7612300900 steps=   77 RMS= 0.57700E-02                               t=     4700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79475 E=    -120.743711391396     steps=   81 RMS= 0.66389E-02 Markov E=    -121.753310958758     t=     4700.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79476 E=    -121.657162029691     steps=   83 RMS= 0.75217E-02 Markov E=    -121.753310958758     t=     4701.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79477 E=    -120.726777133088     steps=   70 RMS= 0.61192E-02 Markov E=    -121.753310958758     t=     4701.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79478 E=    -121.354718585893     steps=   90 RMS= 0.73317E-02 Markov E=    -121.753310958758     t=     4701.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79479 E=    -120.674008936338     steps=   98 RMS= 0.66766E-02 Markov E=    -121.753310958758     t=     4701.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79480 E=    -121.661379651132     steps=  125 RMS= 0.68713E-02 Markov E=    -121.753310958758     t=     4701.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79481 E=    -119.383647424183     steps=  137 RMS= 0.59295E-02 Markov E=    -121.753310958758     t=     4701.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79482 E=    -120.402295873147     steps=  114 RMS= 0.59365E-02 Markov E=    -121.753310958758     t=     4701.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79483 E=    -120.790223019773     steps=   60 RMS= 0.51516E-02 Markov E=    -121.753310958758     t=     4701.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79484 E=    -120.164431814840     steps=   88 RMS= 0.61685E-02 Markov E=    -121.753310958758     t=     4701.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79485 E=    -120.990434812279     steps=  180 RMS= 0.51015E-02 Markov E=    -121.753310958758     t=     4701.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79486 E=    -119.775251097272     steps=  204 RMS= 0.67969E-02 Markov E=    -121.753310958758     t=     4701.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79487 E=    -121.444677633067     steps=   51 RMS= 0.51566E-02 Markov E=    -121.753310958758     t=     4701.7
guidesymopt> initial guidesym value for identity orientation=    -20.01974960    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93874234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67221403     iterations=     8 aa     -1.04673       -0.679971         2.57994    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98094255     iterations=     7 aa      2.37193       -0.331242       -0.741236E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.67221403     iterations=     6 aa    -0.813047        0.412749        0.693291    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67221403     iterations=     9 aa     0.879993        0.942040        -2.68491    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38544946     iterations=    12 aa    -0.780880         2.36494         1.22240    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67221403     iterations=    10 aa      1.08796        -1.98195       -0.243221    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24587781     iterations=     7 aa     -1.60698        -1.85507       -0.232107    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.09350389     iterations=    11 aa      1.32198        -1.06286       -0.623937    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94768511     iterations=     6 aa    -0.430184        -1.53176        0.856729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21350748     iterations=     5 aa     0.296415E-01     1.14771       -0.638592    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38544946     iterations=     9 aa     -1.10405        0.358186        -1.86990    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11330174     iterations=    19 aa     -1.16519         2.79877        0.585442    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98883432     iterations=     9 aa      1.10926        -1.57733        -2.27329    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61523855     iterations=    28 aa     0.817542        0.321632       -0.201595    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97343173     iterations=    14 aa     -1.04436         1.43554         1.58978    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24175999     iterations=    12 aa      1.18038         1.12750        -1.33758    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09384911     iterations=     9 aa     0.278491        -1.49151        0.510320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38544946     iterations=     8 aa    -0.800239E-01     2.34505        0.968886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.24175999     iterations=    13 aa     -1.13788         1.12672         1.20940    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.24587781     iterations=     5 aa    -0.413830        -2.42158        0.250870    
guidesymopt> BEST orientation guidesym value     -20.93874234     for aa      1.120109541        0.5260243607         2.127588696     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.4446776     RMS=    0.5156575965E-02
guidesymcheck> mean and sd:         0.4224621518        0.2942180765 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4320615609        0.3375759749 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.5300623295        2.5275191300       -3.7003847401
       2        1.5554650931        2.2267058800       -3.6773793599
guidesymcheck> suggest replacing atom        2 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79488 E=     -119.7569209206 steps=   61 RMS= 0.70402E-02                               t=     4701.8
guidesymcheck> suggest replacing atom       41 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79489 E=     -120.4729042482 steps=   97 RMS= 0.72797E-02                               t=     4701.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79490 E=    -120.352625215649     steps=   85 RMS= 0.76585E-02 Markov E=    -121.444677633067     t=     4701.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79491 E=    -121.551432449365     steps=   55 RMS= 0.47493E-02 Markov E=    -121.444677633067     t=     4701.9
guidesymopt> initial guidesym value for identity orientation=    -19.92511086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08625049    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.51429369     iterations=     9 aa      1.07790       -0.103281         1.26303    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.67344066     iterations=    19 aa     -1.22888         1.63999        -1.84164    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.12422708     iterations=    16 aa    -0.595488       -0.958854        0.374482E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36214701     iterations=    10 aa    -0.150403E-01    -2.38674        0.786997    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50100234     iterations=    19 aa     0.507838        -1.36404        -2.99691    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97452837     iterations=    10 aa     -2.75820        -1.52089       -0.130472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04057687     iterations=    10 aa     -1.66180        0.724736E-01   -0.727887E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07793501     iterations=    13 aa    -0.336686         1.44876        0.259611    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.51429369     iterations=     9 aa     -2.22647        0.265104        0.765719    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04057687     iterations=    10 aa     -1.57509       -0.622727        0.561522    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06777408     iterations=    12 aa     0.278693       -0.604414E-01     1.46050    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.52678547     iterations=    17 aa     -2.31058        -1.70925        -1.51475    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.52678547     iterations=    12 aa    -0.594838        0.774983       -0.178075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08625049     iterations=    10 aa     0.660447       -0.850583         2.07324    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88770417     iterations=     6 aa     0.624947       -0.206806       -0.379281    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18094860     iterations=     9 aa     -1.29794         1.22997        -2.34772    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39358613     iterations=    15 aa     0.444400        -1.07510         2.41719    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12422708     iterations=     9 aa    -0.640199       -0.929650       -0.469195E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07793501     iterations=    14 aa      1.95759        0.399044        -2.16427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09125173     iterations=     7 aa     0.811787       -0.105313         1.68693    
guidesymopt> BEST orientation guidesym value     -20.52678547     for aa     -2.310575657        -1.709249169        -1.514745085     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5514324     RMS=    0.4749251809E-02
guidesymcheck> mean and sd:         0.4890878272        0.3729427754 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9839912443        1.9839912443       -3.7329705183
guidesymcheck> mean and sd:         0.4616516430        0.3352568546 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79492 E=    -120.941986465575     steps=  131 RMS= 0.77440E-02 Markov E=    -121.551432449365     t=     4702.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79493 E=    -118.526773949563     steps=   87 RMS= 0.68865E-02 Markov E=    -121.551432449365     t=     4702.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79494 E=    -120.898563899112     steps=  118 RMS= 0.74331E-02 Markov E=    -121.551432449365     t=     4702.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79495 E=    -120.547191315618     steps=   63 RMS= 0.79276E-02 Markov E=    -121.551432449365     t=     4702.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79496 E=    -120.514117358306     steps=   86 RMS= 0.60526E-02 Markov E=    -121.551432449365     t=     4702.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79497 E=    -120.485095218519     steps=  104 RMS= 0.72971E-02 Markov E=    -121.551432449365     t=     4702.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79498 E=    -121.389608335167     steps=   75 RMS= 0.66113E-02 Markov E=    -121.551432449365     t=     4702.3
guidesymopt> initial guidesym value for identity orientation=    -19.78040314    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57405449    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97068932     iterations=     9 aa     0.894229E-01     2.87492       -0.151791    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49198223     iterations=    12 aa     0.314564        0.910949         1.43764    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15255470     iterations=    15 aa      1.51613         1.38376       -0.323810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08311912     iterations=     8 aa     -2.07776       -0.338652E-01     2.23414    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49108613     iterations=    14 aa      1.00561       -0.350932        0.746647    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97068932     iterations=    12 aa     0.363399       -0.428684E-02     2.39738    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49108613     iterations=    10 aa     0.918496         2.28031        -1.31120    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08311912     iterations=    12 aa      1.86912       -0.639145         1.68370    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13629868     iterations=     6 aa      1.84581        -1.04187       -0.197418    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54504216     iterations=    21 aa     -1.00539        -2.01332        0.322608    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77063210     iterations=     8 aa      1.46905       -0.573927        -1.41238    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54504216     iterations=     7 aa     0.410309        0.827771        0.557455    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20009529     iterations=    11 aa      1.09066        0.181149       -0.481725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84850381     iterations=     8 aa    -0.573513         1.64660        -1.56942    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.57405449     iterations=    10 aa      2.07019       -0.764849        0.528063    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94903749     iterations=    15 aa      1.45654       -0.214241       -0.250836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.90722832     iterations=    18 aa     0.701966         1.61486         2.23662    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89161311     iterations=     7 aa    -0.417286         2.51157        0.393621    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10742786     iterations=     8 aa     0.288241         2.28969        0.414673    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77063210     iterations=     9 aa     -1.33645         1.83104        -1.91862    
guidesymopt> BEST orientation guidesym value     -20.57405449     for aa      2.070192460       -0.7648489544        0.5280632381     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3896083     RMS=    0.6611265104E-02
guidesymcheck> mean and sd:         0.4806732279        0.3747286848 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6861835909        1.6861835909       -3.8486708064
      33        1.8326587963        1.8326587963       -3.6652726277
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79499 E=     -119.7881618590 steps=   72 RMS= 0.54290E-02                               t=     4702.4
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79500 E=     -119.1856680402 steps=   52 RMS= 0.75166E-02                               t=     4702.4
guidesymcheck> mean and sd:         0.4795190693        0.3624244995 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79501 E=    -119.645138444669     steps=  121 RMS= 0.68704E-02 Markov E=    -121.389608335167     t=     4702.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79502 E=    -121.555915350912     steps=   77 RMS= 0.62649E-02 Markov E=    -121.389608335167     t=     4702.5
guidesymopt> initial guidesym value for identity orientation=    -19.94203479    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91411380    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.91411380     iterations=    16 aa    -0.745714        0.620354        0.262276    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12089004     iterations=     7 aa     0.323571        0.350240         2.69013    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59246459     iterations=    11 aa    -0.798556       -0.431401       -0.366308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59246459     iterations=    14 aa      2.07820        -1.70253        -1.27725    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.26660662     iterations=    14 aa      2.27647       -0.955443        -1.64820    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53805122     iterations=    13 aa     0.652305       -0.762742       -0.965883E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91411380     iterations=     9 aa     -1.24038        -2.22177        -1.26513    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17471455     iterations=    10 aa    -0.907905E-01    -2.31547         2.08110    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91411380     iterations=    12 aa      1.14017        0.959188        -2.83611    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12393579     iterations=     7 aa      1.84403        0.317076        -1.84607    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59246459     iterations=    12 aa      2.29205        0.294400       -0.598641    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53805122     iterations=    13 aa      1.11422        0.577736E-02     1.47958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79332575     iterations=    14 aa    -0.954988E-01    0.603205        0.308427    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59246459     iterations=    11 aa    -0.642871       -0.634396        0.161478    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26957668     iterations=     7 aa     -1.93752       -0.630533       -0.145249    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.93279300     iterations=    17 aa     0.321928        -1.62976        0.160028    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26660662     iterations=    10 aa    -0.897630       -0.801716       -0.508235    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26957668     iterations=    11 aa     0.824826        -1.30235        -2.47193    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07315625     iterations=     8 aa     0.765705        0.859816         2.49230    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12089004     iterations=     8 aa     0.348988E-01   -0.398450        -1.86978    
guidesymopt> BEST orientation guidesym value     -20.91411380     for aa      1.140169524        0.9591877276        -2.836114774     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5559154     RMS=    0.6264911771E-02
guidesymcheck> mean and sd:         0.4411762891        0.3558336017 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4512438224        0.3654708527 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.7084097931        2.2795148754       -3.7068946900
       9        1.7851737931        1.8080175711       -3.7950056691
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79503 E=     -120.5688004431 steps=  104 RMS= 0.42569E-02                               t=     4702.6
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79504 E=     -119.7770704062 steps=   80 RMS= 0.47691E-02                               t=     4702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79505 E=    -119.872079674926     steps=  120 RMS= 0.65837E-02 Markov E=    -121.555915350912     t=     4702.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79506 E=    -122.078783066335     steps=  108 RMS= 0.76771E-02 Markov E=    -121.555915350912     t=     4702.8
guidesymopt> initial guidesym value for identity orientation=    -19.87938554    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94970643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03733888     iterations=     8 aa    -0.647410         1.36160        -2.29257    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17911283     iterations=    14 aa     0.680629         2.22762        0.220078    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23943421     iterations=    15 aa     0.606082        -1.20143         1.74557    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38325840     iterations=    12 aa     -1.83468        -1.30719       -0.262899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02137290     iterations=     8 aa    -0.399282        0.336619        -2.30200    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94970643     iterations=    24 aa     -1.08991       -0.462595E-01     1.62894    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38325840     iterations=     7 aa    -0.395897        -2.26958        0.569500    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48073646     iterations=     8 aa     0.740141       -0.681762        0.105382    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17911283     iterations=    13 aa     -2.74414         1.14023         1.28667    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48073646     iterations=    10 aa    -0.305798         2.20676       -0.723046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46183328     iterations=    15 aa     -2.30444        0.397900       -0.645820    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96510278     iterations=    13 aa    -0.599372         2.00972        -1.70894    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18530069     iterations=    14 aa    -0.378612        0.989688        0.141677    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38325840     iterations=    13 aa     -1.84312        -1.29643       -0.269391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11102032     iterations=    10 aa     -2.12566        -1.43265         1.02355    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48073646     iterations=    15 aa    -0.325105         2.20134       -0.713340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96510278     iterations=    12 aa      1.17715       -0.941226        -1.02375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91141615     iterations=     7 aa     0.189082         1.74903       -0.192463    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.74064714     iterations=     7 aa      1.26348       -0.287193        0.220250    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.75336973     iterations=     9 aa     0.966841        -1.01346        0.529721E-02
guidesymopt> BEST orientation guidesym value     -20.94970643     for aa    -0.3233287881E-01     1.035554895        -1.265430668     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0787831     RMS=    0.7677108331E-02
guidesymcheck> mean and sd:         0.4342161583        0.3832050051 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7696484221        1.7696484221       -3.4757334920
guidesymcheck> mean and sd:         0.4223273008        0.3741908261 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6741864258        1.6971051850       -3.8345645037
      33        2.0576772949        2.6221939524       -3.8449525115
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79507 E=     -120.1417771354 steps=   47 RMS= 0.79007E-02                               t=     4702.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79508 E=     -120.7886969036 steps=   80 RMS= 0.76758E-02                               t=     4702.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79509 E=    -119.869305708569     steps=  101 RMS= 0.67260E-02 Markov E=    -122.078783066335     t=     4703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79510 E=    -121.222511497352     steps=   71 RMS= 0.78146E-02 Markov E=    -122.078783066335     t=     4703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79511 E=    -120.379034516848     steps=   67 RMS= 0.70763E-02 Markov E=    -122.078783066335     t=     4703.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79512 E=    -122.079110465852     steps=   93 RMS= 0.62999E-02 Markov E=    -122.078783066335     t=     4703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79513 E=    -120.865452762327     steps=   68 RMS= 0.54647E-02 Markov E=    -122.079110465852     t=     4703.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79514 E=    -122.008850470203     steps=   54 RMS= 0.79447E-02 Markov E=    -122.079110465852     t=     4703.2
Acceptance ratio for previous     50 steps=  0.1800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.94952894    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98125829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79327543     iterations=     8 aa     0.931268E-01    -1.62478       -0.304083    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16477358     iterations=    18 aa    -0.218313       -0.795594        0.468217    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58098266     iterations=    11 aa     0.832087        -1.06146         2.81224    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32376516     iterations=    10 aa    -0.836055       -0.813625       -0.478985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04831781     iterations=    19 aa    -0.166474        -3.01981       -0.489853E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10838999     iterations=     6 aa     -2.71871       -0.882144        0.342296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16477358     iterations=    10 aa    -0.436708       -0.690775       -0.901660E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52230550     iterations=    15 aa      3.27301        0.672140        -1.51499    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00468227     iterations=    14 aa    -0.277111        -1.47133       -0.877828E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.01840888     iterations=     8 aa     0.936470        -1.60641        -1.38427    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87495418     iterations=    10 aa     -1.75750         1.11700         2.19741    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.98125829     iterations=    13 aa      2.40068        0.502659         1.10243    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98125829     iterations=    15 aa      2.09425       -0.804043        0.540338    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52230550     iterations=    10 aa     -2.32573       -0.677171         1.15265    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.37226518     iterations=    17 aa    -0.235357        -2.31124        0.674183    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10838999     iterations=     9 aa     0.252834       -0.260650       -0.755736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58098266     iterations=     7 aa    -0.936730       -0.994439E-01    -1.06274    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.98125829     iterations=     5 aa    -0.627866        0.715465        0.418891E-02
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.98125829     iterations=    19 aa      2.39995        0.572992         1.12600    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90675656     iterations=    12 aa    -0.149430        -2.51904       -0.293163    
guidesymopt> BEST orientation guidesym value     -20.98125829     for aa      2.094252756       -0.8040434569        0.5403383702     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.0088505     RMS=    0.7944711157E-02
guidesymcheck> mean and sd:         0.4094072193        0.3433517162 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.5911219198        1.5911219198       -3.7047557423
       9        1.7388121858        1.7388121858       -3.8321444806
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79515 E=     -120.5930022635 steps=  100 RMS= 0.57981E-02                               t=     4703.3
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79516 E=     -120.0705113015 steps=   53 RMS= 0.53548E-02                               t=     4703.3
guidesymcheck> mean and sd:         0.4294234218        0.3742128719 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5583642732        2.1971108566       -2.8059688591
      19        1.7229070224        2.3828492662       -3.4191183541
guidesymcheck> suggest replacing atom       19 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79517 E=     -121.9937905386 steps=   49 RMS= 0.71393E-02                               t=     4703.3
guidesymcheck> suggest replacing atom       46 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79518 E=     -120.7887973101 steps=   55 RMS= 0.71183E-02                               t=     4703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79519 E=    -119.568424405587     steps=   88 RMS= 0.67084E-02 Markov E=    -122.008850470203     t=     4703.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79520 E=    -121.946732778308     steps=   59 RMS= 0.60012E-02 Markov E=    -122.008850470203     t=     4703.4
guidesymopt> initial guidesym value for identity orientation=    -19.95574607    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.27734364    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.49406289     iterations=    25 aa     -2.21876         1.50064        -1.31605    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18495270     iterations=    14 aa      2.20511        0.392380        -1.91352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27734364     iterations=     6 aa      1.71698        -1.32369        0.744611    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.08728560     iterations=    22 aa      1.42099        -1.66653       -0.262128E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.64840766     iterations=    13 aa      2.35466       -0.191771       -0.805341    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07584482     iterations=     9 aa     0.208311       -0.326981        -1.24234    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.64840766     iterations=    12 aa      2.35981       -0.292607       -0.845254    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.08728560     iterations=    12 aa      2.40062        0.692600         1.17144    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08728560     iterations=    11 aa    -0.733621        0.612417        0.308026    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91520398     iterations=    11 aa     -2.06634        0.810594        -2.00384    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26554882     iterations=    10 aa     -2.29795        0.264614        0.414434    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08728560     iterations=     7 aa      1.19722        0.895707        -2.89575    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.08728560     iterations=    12 aa     0.520304E-01     1.04111        -1.39136    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49406289     iterations=    11 aa     -2.28281         1.29811        -1.26850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07584482     iterations=     7 aa     0.250806E-01     2.96878       -0.508491    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.08728560     iterations=     8 aa      1.38946        -1.69304       -0.238447E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07584482     iterations=     7 aa     0.224171       -0.310775        -1.12848    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49406289     iterations=     8 aa    -0.130441        -2.32853        0.763496    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71595140     iterations=    14 aa     0.379103E-01    -1.05766        -1.32832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18495270     iterations=    14 aa     0.772793         1.59058       -0.703345    
guidesymopt> BEST orientation guidesym value     -21.08728560     for aa      1.389458719        -1.693039641       -0.2384472177E-01 acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -121.9467328     RMS=    0.6001175864E-02
guidesymcheck> mean and sd:         0.3959701831        0.3339253054 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4219573685        1.4219573685       -3.8278297415
       9        1.7594766263        1.7594766263       -3.8237715857
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79521 E=     -120.9945870123 steps=  132 RMS= 0.59358E-02                               t=     4703.5
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79522 E=     -120.1422439834 steps=   52 RMS= 0.67577E-02                               t=     4703.6
guidesymcheck> mean and sd:         0.4018253280        0.3348973832 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        1.4452767624        1.4681872290       -3.5392220893
      20        1.5376004655        2.0893462083       -3.7943727257
guidesymcheck> suggest replacing atom       20 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79523 E=     -119.7335423484 steps=   57 RMS= 0.72768E-02                               t=     4703.6
guidesymcheck> suggest replacing atom       41 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79524 E=     -121.1703289859 steps=  103 RMS= 0.73322E-02                               t=     4703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79525 E=    -119.863301158923     steps=   99 RMS= 0.72310E-02 Markov E=    -121.946732778308     t=     4703.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79526 E=    -119.959666851530     steps=  143 RMS= 0.74437E-02 Markov E=    -121.946732778308     t=     4703.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79527 E=    -120.140892310015     steps=   99 RMS= 0.62762E-02 Markov E=    -121.946732778308     t=     4703.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79528 E=    -121.901211596847     steps=   93 RMS= 0.55929E-02 Markov E=    -121.946732778308     t=     4703.9
guidesymopt> initial guidesym value for identity orientation=    -19.96292798    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98134461    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17093475     iterations=    13 aa     0.654205       -0.658952         2.28134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12565062     iterations=    11 aa      1.67215        0.488663        -1.58794    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98494128     iterations=     7 aa     0.727490        -2.40741       -0.494265E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56660786     iterations=    10 aa     0.700747       -0.731363       -0.391759E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56660786     iterations=     9 aa     -2.29057       -0.659971E-01    0.940924    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.06953300     iterations=     8 aa      1.55494         2.23944        0.290532    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94088480     iterations=     6 aa      2.23474       -0.612431E-01     2.01824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.82657142     iterations=     7 aa      1.56931        -1.13764        -1.72904    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11009694     iterations=    11 aa     0.415643        0.109926        -1.65304    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17093475     iterations=    16 aa     -1.10056         2.32408        0.745813    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.53308741     iterations=     8 aa    -0.651624         2.47443         1.11505    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22371592     iterations=    11 aa    -0.847173E-01   -0.136160        0.138946    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08581824     iterations=     9 aa      1.35554        -1.03416       -0.830209    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.98134461     iterations=    15 aa     0.966170        0.991475        -2.65013    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12565062     iterations=     8 aa     0.703975        -1.59527         1.02748    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98494128     iterations=    12 aa    -0.283245        0.561257        0.219078    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04936498     iterations=     9 aa    -0.491165         1.56960        -2.52686    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56660786     iterations=     7 aa    -0.667711        -1.14765        -2.30195    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.56660786     iterations=    10 aa     -2.26881        0.626326E-01    0.882752    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.98134461     iterations=    15 aa    -0.451482        -2.32854       -0.970340    
guidesymopt> BEST orientation guidesym value     -20.98134461     for aa    -0.4514819128        -2.328535308       -0.9703395022     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9012116     RMS=    0.5592864559E-02
guidesymcheck> mean and sd:         0.4548230843        0.4310116102 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.9227170615        1.9227170615       -3.8526102317
      33        2.2818785269        2.2818785269       -3.8445444480
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79529 E=     -119.9939915650 steps=   63 RMS= 0.60608E-02                               t=     4704.0
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79530 E=     -121.9016478875 steps=   88 RMS= 0.56877E-02                               t=     4704.0
guidesymcheck> mean and sd:         0.4426964919        0.3912637755 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.7264294391        2.6382757818       -3.5498124893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79531 E=    -119.622223382199     steps=  118 RMS= 0.55446E-02 Markov E=    -121.901211596847     t=     4704.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79532 E=    -121.366398945247     steps=   69 RMS= 0.72132E-02 Markov E=    -121.901211596847     t=     4704.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79533 E=    -121.071029379241     steps=   66 RMS= 0.43247E-02 Markov E=    -121.901211596847     t=     4704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79534 E=    -120.529923942166     steps=   92 RMS= 0.72889E-02 Markov E=    -121.901211596847     t=     4704.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79535 E=    -120.794369357552     steps=  103 RMS= 0.64683E-02 Markov E=    -121.901211596847     t=     4704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79536 E=    -119.153444732906     steps=   68 RMS= 0.75302E-02 Markov E=    -121.901211596847     t=     4704.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79537 E=    -120.315835824028     steps=   99 RMS= 0.68805E-02 Markov E=    -121.901211596847     t=     4704.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79538 E=    -119.291840426446     steps=  114 RMS= 0.55201E-02 Markov E=    -121.901211596847     t=     4704.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79539 E=    -120.554413800456     steps=   71 RMS= 0.65415E-02 Markov E=    -121.901211596847     t=     4704.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79540 E=    -119.164879705548     steps=  161 RMS= 0.72639E-02 Markov E=    -121.901211596847     t=     4704.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79541 E=    -121.386123965860     steps=   85 RMS= 0.68015E-02 Markov E=    -121.901211596847     t=     4704.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79542 E=    -122.079228775474     steps=   99 RMS= 0.61091E-02 Markov E=    -121.901211596847     t=     4704.7
guidesymopt> initial guidesym value for identity orientation=    -19.95496955    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82407702    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81642099     iterations=    14 aa     -1.77251        0.455403        -1.07679    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05106666     iterations=    12 aa     -2.36208        -1.77709        0.399000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37911083     iterations=    12 aa     -2.10295         1.87580        -1.37836    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52046798     iterations=    17 aa     0.717048        -1.06937         2.70334    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03176145     iterations=    17 aa      2.66041       -0.955278       -0.389136    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.86878464     iterations=    10 aa    -0.457168         2.62564       -0.383434E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39763082     iterations=    28 aa     0.412433E-01     1.06827         1.97534    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19475813     iterations=     8 aa     -1.60364         1.77953         1.48352    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44897452     iterations=    15 aa     0.926182       -0.417231        0.664153    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44897452     iterations=     7 aa    -0.196067        -1.13395        -1.73031    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.06469236     iterations=    17 aa    -0.339156       -0.751169        0.121815    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39763082     iterations=     8 aa     0.919326       -0.398258        -1.61228    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82407702     iterations=    12 aa     -1.14601       -0.705041         2.50702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52046798     iterations=    12 aa      2.26505        0.436914       -0.507273    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18913071     iterations=    20 aa     0.523049         1.03814        -1.35323    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.94123823     iterations=     9 aa      1.41208        0.818321        -1.19733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03176145     iterations=     9 aa    -0.396225        0.239750        -1.87903    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37911083     iterations=    12 aa    -0.992666        -2.01782        0.300157    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09038877     iterations=    15 aa      1.32322       -0.546876       -0.546285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05872533     iterations=     9 aa     0.325958        0.859587        -2.91176    
guidesymopt> BEST orientation guidesym value     -20.82407702     for aa     -1.146012472       -0.7050412832         2.507020506     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0792288     RMS=    0.6109089820E-02
guidesymcheck> mean and sd:         0.4501835843        0.3937962052 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8156910761        1.8156910761       -3.4763866826
guidesymcheck> mean and sd:         0.4372384314        0.3799884995 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0448296438        2.6806840432       -3.8469667723
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79543 E=    -121.783148236262     steps=   54 RMS= 0.67736E-02 Markov E=    -122.079228775474     t=     4704.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79544 E=    -122.079256385452     steps=   58 RMS= 0.62694E-02 Markov E=    -122.079228775474     t=     4704.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79545 E=    -121.053257907039     steps=   65 RMS= 0.62221E-02 Markov E=    -122.079256385452     t=     4704.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79546 E=    -121.576166085380     steps=   76 RMS= 0.62170E-02 Markov E=    -122.079256385452     t=     4704.9
guidesymopt> initial guidesym value for identity orientation=    -19.78944027    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73165179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00506137     iterations=    10 aa    -0.612418        -1.18739        0.712275    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96212184     iterations=     7 aa     0.326392       -0.139837E-01    0.853969    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.73165179     iterations=    10 aa      2.25423       -0.363443        0.762474    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73165179     iterations=    12 aa     -1.14566       -0.384513         2.12063    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96780090     iterations=     7 aa    -0.440279         1.85123        -1.88632    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18062808     iterations=    16 aa     -2.28726       -0.186278       -0.389025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25935654     iterations=    10 aa     0.875584       -0.555726        0.402997    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97337956     iterations=     8 aa     -2.11363        0.905423        0.105160    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28105784     iterations=     9 aa     0.870333        0.348973       -0.868778    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28105784     iterations=    12 aa     0.972937        0.133970        -1.31896    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37363329     iterations=    10 aa      1.48359         1.71240        0.190219    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09696359     iterations=     8 aa     0.683439        0.983965        -1.62158    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.96288495     iterations=     9 aa    -0.136527       -0.405963         1.58686    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.73165179     iterations=    13 aa     -1.14832       -0.495907         2.26458    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73165179     iterations=    10 aa     0.497322        -2.17439       -0.558790    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96780090     iterations=    11 aa     0.497391        -1.92252        -1.78974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86427852     iterations=    11 aa      2.56467       -0.128211        0.286813    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89550957     iterations=     8 aa    -0.463623E-01    0.131031        0.138729    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28105784     iterations=    12 aa     -2.40391        0.957744        -1.18606    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28105784     iterations=    17 aa    -0.697972        -2.16347        0.440601    
guidesymopt> BEST orientation guidesym value     -20.73165179     for aa      2.254225743       -0.3634432476        0.7624735494     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5761661     RMS=    0.6216964387E-02
guidesymcheck> mean and sd:         0.4233596825        0.3438866313 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0664364212        2.0664364212       -3.8548456916
guidesymcheck> mean and sd:         0.4409478979        0.3671048793 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.5507971420        2.0040588738       -2.8782898137
      19        1.7716726365        2.5718146789       -3.4242727585
guidesymcheck> suggest replacing atom       19 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79547 E=     -120.7818165159 steps=   43 RMS= 0.77950E-02                               t=     4705.0
guidesymcheck> suggest replacing atom       46 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79548 E=     -121.5700907355 steps=  108 RMS= 0.62435E-02                               t=     4705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79549 E=    -120.904050572111     steps=   77 RMS= 0.60145E-02 Markov E=    -121.576166085380     t=     4705.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79550 E=    -121.575909894975     steps=   79 RMS= 0.77707E-02 Markov E=    -121.576166085380     t=     4705.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79551 E=    -120.415829992395     steps=  128 RMS= 0.67200E-02 Markov E=    -121.575909894975     t=     4705.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79552 E=    -121.608317622769     steps=   95 RMS= 0.76329E-02 Markov E=    -121.575909894975     t=     4705.2
guidesymopt> initial guidesym value for identity orientation=    -19.89789297    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76570991    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39058785     iterations=    25 aa     0.467824       -0.898168       -0.515428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94011483     iterations=    22 aa     -1.33899        0.733234        0.113599    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76570991     iterations=    10 aa    -0.910363        0.419997        0.759174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09790648     iterations=    20 aa    -0.516108       -0.464168       -0.750282    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99202985     iterations=    10 aa    -0.133262        -1.40855       -0.154929    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76570991     iterations=    11 aa     0.913084        -1.98512       -0.335857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.57082837     iterations=    13 aa    -0.418604         1.00245         2.01530    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.97758730     iterations=     9 aa     0.468970        -2.00303       -0.108946    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39058785     iterations=    18 aa     -2.31379       -0.137228        0.966493    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20026734     iterations=    14 aa    -0.665121        -3.01689         1.35870    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02875138     iterations=    11 aa     0.587091        -3.07369       -0.246459    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39058785     iterations=    15 aa    -0.553863         2.12957       -0.584517    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02881799     iterations=    11 aa      2.38600         2.00880        0.156242    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.76570991     iterations=    10 aa    -0.504138        0.841937       -0.340608    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.76570991     iterations=    21 aa    -0.313118        -2.31627       -0.939733    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23619216     iterations=    18 aa    -0.197474        -2.30540         2.03623    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36115035     iterations=     8 aa     0.712274         2.22822        0.723546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09948113     iterations=     7 aa    -0.118520        -1.16061        0.745104    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39058785     iterations=    12 aa     -1.61884         1.40471        0.109993    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39058785     iterations=     8 aa      1.44730         2.14785        -1.38254    
guidesymopt> BEST orientation guidesym value     -20.76570991     for aa    -0.7563203701E-01     1.040995492        -1.193452244     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6083176     RMS=    0.7632850790E-02
guidesymcheck> mean and sd:         0.4317190266        0.3693414394 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6640042837        1.6640042837       -3.7199571052
guidesymcheck> mean and sd:         0.4197754901        0.3435290717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.0405098564        2.2589398294       -3.8773742931
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79553 E=    -121.113744239897     steps=   60 RMS= 0.76646E-02 Markov E=    -121.608317622769     t=     4705.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79554 E=    -121.458631819252     steps=   65 RMS= 0.43854E-02 Markov E=    -121.608317622769     t=     4705.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79555 E=    -121.634142096777     steps=   54 RMS= 0.77275E-02 Markov E=    -121.608317622769     t=     4705.4
guidesymopt> initial guidesym value for identity orientation=    -19.90507377    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36054950    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95629472     iterations=     8 aa      1.90159        -1.06437        0.926195    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79071148     iterations=     5 aa     -1.25466        -2.20446        -1.27265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68950031     iterations=     7 aa     0.677377        0.447966        -2.49105    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.79071148     iterations=    10 aa     0.266886         1.09851        -1.75027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35068080     iterations=    12 aa     -2.23557        0.268662        0.791151    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98503899     iterations=     7 aa      1.92090       -0.937289       -0.792459    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36054950     iterations=     8 aa     0.763075        -1.16799         2.82819    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08212450     iterations=    10 aa     -2.28152        0.291223        -1.30575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26412134     iterations=    12 aa      1.49018       -0.316776       -0.200025    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.79071148     iterations=    11 aa      2.25703       -0.326063        0.781459    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03234568     iterations=     8 aa      1.63354       -0.739266         1.34244    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36054950     iterations=    15 aa    -0.807865       -0.434768       -0.145478    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98503899     iterations=    10 aa      1.13492         1.89143         1.00713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97125615     iterations=    13 aa     -1.55981       -0.963177         1.75415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.73522609     iterations=    10 aa     -1.63623        -1.84012        0.885028    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90920728     iterations=    15 aa    -0.115660        -1.53257        0.162596    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05179013     iterations=     7 aa    -0.389416E-01   -0.610383         2.23678    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35068080     iterations=    15 aa     -2.05052        0.762549        0.531935    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04596074     iterations=     8 aa     0.335225E-01    0.135059        -2.58546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06797011     iterations=     8 aa    -0.356435       -0.575492       -0.198138    
guidesymopt> BEST orientation guidesym value     -20.79071148     for aa      2.257031516       -0.3260628151        0.7814594521     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6341421     RMS=    0.7727495181E-02
guidesymcheck> mean and sd:         0.4150202236        0.3351301815 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.0114195589        2.0114195589       -3.8856296690
guidesymcheck> mean and sd:         0.4304915351        0.3616759834 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.5910110966        2.1065897088       -3.7048933879
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79556 E=    -120.993776563186     steps=   97 RMS= 0.74371E-02 Markov E=    -121.634142096777     t=     4705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79557 E=    -120.932894924525     steps=  106 RMS= 0.75975E-02 Markov E=    -121.634142096777     t=     4705.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79558 E=    -121.518483044018     steps=   89 RMS= 0.72161E-02 Markov E=    -121.634142096777     t=     4705.6
guidesymopt> initial guidesym value for identity orientation=    -19.92564613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22013956    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08150104     iterations=     9 aa    -0.279401        -2.49078        -1.60375    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.41502725     iterations=     7 aa      2.19522        0.592245       -0.424659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22292255     iterations=    12 aa     0.348099        -1.82645        -2.09344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07938241     iterations=    10 aa      1.97200        -2.12579       -0.712656    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.45818005     iterations=    11 aa    -0.137420        -1.11551        -1.65215    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.45818005     iterations=    11 aa      1.46860         2.17133        -1.38230    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50064339     iterations=     9 aa     0.328914        -2.38397        0.856607    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41502725     iterations=     8 aa      2.35360       -0.171527       -0.764384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97404331     iterations=     8 aa      1.97667       -0.231349E-01     2.37112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13592666     iterations=    11 aa     0.721779         3.20560        0.852629E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.22292255     iterations=    18 aa      1.41399        0.251162        0.352789    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01884173     iterations=     8 aa     0.143254       -0.478500        -1.83354    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.75887049     iterations=    10 aa     -1.07429        0.286321E-02     1.54124    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.13925096     iterations=    13 aa      1.87836        -1.15049        0.887357    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.75887049     iterations=    14 aa      2.32814         1.11754         1.29212    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90932679     iterations=     8 aa     -1.58289       -0.533115E-01    0.944775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15314926     iterations=     6 aa    -0.804632       -0.848341       -0.402478    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41502725     iterations=     8 aa    -0.495718       -0.774586        0.637072    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45818005     iterations=    18 aa    -0.663584        -1.12777        -2.36020    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23829111     iterations=     7 aa     0.212441       -0.955234        -1.56707    
guidesymopt> BEST orientation guidesym value     -20.75887049     for aa      2.328138851         1.117540885         1.292124190     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5184830     RMS=    0.7216147342E-02
guidesymcheck> mean and sd:         0.4233747744        0.3813786189 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       9        1.6595930313        1.6595930313       -3.7227571003
      33        2.2506841739        2.2506841739       -3.9166657801
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79559 E=     -121.1364563221 steps=   86 RMS= 0.67301E-02                               t=     4705.6
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79560 E=     -121.5182689240 steps=  101 RMS= 0.77933E-02                               t=     4705.7
guidesymcheck> mean and sd:         0.4440819172        0.3811386272 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.6529196253        2.1596369715       -3.8162721504
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79561 E=    -121.493747015308     steps=   68 RMS= 0.58605E-02 Markov E=    -121.518483044018     t=     4705.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79562 E=    -122.078997423553     steps=  121 RMS= 0.71040E-02 Markov E=    -121.518483044018     t=     4705.8
guidesymopt> initial guidesym value for identity orientation=    -19.92227594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81155644    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01571035     iterations=     7 aa    -0.580391E-01   -0.439622        -2.63987    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14271791     iterations=    13 aa      2.17598       -0.769806         1.09417    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.07983420     iterations=    15 aa     -1.12097        0.322501        0.476948    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26020148     iterations=     8 aa      1.03313         1.70463       -0.194601E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08557905     iterations=    11 aa    -0.977834        0.310375E-01    0.539239    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17726985     iterations=    10 aa     -2.22584        -1.13125        0.921148    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44893113     iterations=    22 aa     0.600994       -0.799957       -0.256529    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81761368     iterations=     5 aa      1.55070        0.265888E-01     1.37934    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89246527     iterations=     8 aa     0.758406        -1.13500        -2.03505    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35265225     iterations=    19 aa    -0.999942        -2.00218        0.268877    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26020148     iterations=     8 aa     0.373421         1.98578        0.440708    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.03649782     iterations=    12 aa     0.295569        0.338419       -0.628280    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34626762     iterations=    19 aa     0.883546       -0.554498        -1.87905    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86282183     iterations=     8 aa    -0.809097         1.53907       -0.804113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17726985     iterations=    13 aa     0.168669       -0.956624        -1.69886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.90252464     iterations=    11 aa     0.859139E-01     1.50466        0.380564    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03649782     iterations=    10 aa    -0.174222        -2.71165        0.200234    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26020148     iterations=     8 aa     -1.47271        0.651684        -2.47361    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44893113     iterations=    14 aa     -2.31161       -0.177486        0.959481    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44893113     iterations=    10 aa    -0.137275        -1.12773        -1.64096    
guidesymopt> BEST orientation guidesym value     -20.81155644     for aa     0.8744930400         1.021702265        -2.564854872     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -122.0789974     RMS=    0.7104026975E-02
guidesymcheck> mean and sd:         0.4421170930        0.3833748680 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.6032254399        1.6032254399       -3.4743026761
      20        1.6211590205        1.6211590205       -3.8483106640
guidesymcheck> suggest replacing atom       20 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79563 E=     -119.5203853176 steps=   77 RMS= 0.65517E-02                               t=     4705.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79564 E=     -119.7276046476 steps=   57 RMS= 0.73243E-02                               t=     4705.9
guidesymcheck> mean and sd:         0.4338873162        0.3881164500 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.7433343512        1.7787267023       -3.8010960220
      33        2.1499314761        2.6330525837       -2.7940989153
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79565 E=     -120.0704029481 steps=   51 RMS= 0.67986E-02                               t=     4706.0
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79566 E=     -120.4432608718 steps=   91 RMS= 0.72292E-02                               t=     4706.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79567 E=    -120.680090665111     steps=  105 RMS= 0.65452E-02 Markov E=    -122.078997423553     t=     4706.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79568 E=    -119.827145971870     steps=  140 RMS= 0.70038E-02 Markov E=    -122.078997423553     t=     4706.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79569 E=    -122.078873550126     steps=   60 RMS= 0.59252E-02 Markov E=    -122.078997423553     t=     4706.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79570 E=    -121.443030796094     steps=   66 RMS= 0.62734E-02 Markov E=    -122.078873550126     t=     4706.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79571 E=    -122.144583458587     steps=   68 RMS= 0.65255E-02 Markov E=    -122.078873550126     t=     4706.3
guidesymopt> initial guidesym value for identity orientation=    -19.99642831    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41929898    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64079326     iterations=    22 aa     -1.66236         1.34966        0.588049E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10202923     iterations=    10 aa     -1.19502        -1.16961         1.37179    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10850077     iterations=     7 aa     -1.66000         2.13039        0.795043    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.64079326     iterations=    14 aa     -1.13006         1.84029       -0.335349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07183252     iterations=     9 aa    -0.816879        -1.98053         1.69837    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36713042     iterations=     8 aa    -0.745064       -0.880505       -0.262296    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18260879     iterations=    10 aa     0.485528E-01     1.03930       -0.537171    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85612419     iterations=    12 aa    -0.416633         1.47237       -0.774608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39436841     iterations=    16 aa     -1.30030        -1.95756        0.526643    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36713042     iterations=     7 aa     0.312922        -1.23026         1.41055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02237014     iterations=    14 aa     -1.01287        -1.51470         1.28674    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.92621416     iterations=     9 aa    -0.144311       -0.399377       -0.471917E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.10202923     iterations=    11 aa     -1.49858       -0.218143        0.389091    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36713042     iterations=    20 aa    -0.557818        -1.00568        0.851958E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21507293     iterations=     9 aa    -0.738995        0.677616       -0.756499    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21187881     iterations=    22 aa      1.11807        0.468868E-01   -0.757429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07954811     iterations=    13 aa    -0.837137         1.50643         1.61696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41929898     iterations=    18 aa      2.15753        -1.53523        -1.22889    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.41929898     iterations=    20 aa      2.28190        -1.15794        -1.12770    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.64079326     iterations=     9 aa     0.770780       -0.638895        0.733468E-01
guidesymopt> BEST orientation guidesym value     -20.64079326     for aa     -1.662362517         1.349663027        0.5880494359E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.1445835     RMS=    0.6525519096E-02
guidesymcheck> mean and sd:         0.4689698632        0.3655853570 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4836399768        0.4323373432 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        2.0669069350        3.4461060082       -3.8672354115
      20        2.3880855038        3.5704674661       -3.7403616526
guidesymcheck> suggest replacing atom       20 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79572 E=     -122.1485883255 steps=   47 RMS= 0.77629E-02                               t=     4706.3
guidesymcheck> suggest replacing atom       33 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79573 E=     -122.1488584742 steps=   51 RMS= 0.79396E-02                               t=     4706.4
guidesymcheck> new minimum improves the energy from     -122.1445835     to     -122.1485883    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79574 E=    -121.230380813474     steps=  101 RMS= 0.69342E-02 Markov E=    -122.148588325491     t=     4706.4
guidesymopt> initial guidesym value for identity orientation=    -20.02735886    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.44183413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17483724     iterations=    10 aa    -0.600546       -0.428731         1.98999    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19056362     iterations=    10 aa     0.785265        -1.96631        0.157605    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99160411     iterations=     8 aa      2.05310       -0.941453E-01     1.44004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99491192     iterations=    14 aa      1.61929       -0.958142        0.650619    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11562416     iterations=     9 aa     0.377287         2.47880        0.182864    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.84627226     iterations=    15 aa      2.40437        0.707910         1.17775    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16212108     iterations=    10 aa     -2.06831        0.444329         1.07730    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21046430     iterations=     9 aa     -1.23667        0.200903        0.994822    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07234996     iterations=    13 aa     0.618616        -1.72435         1.28483    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17209085     iterations=     7 aa      2.54083         1.89231        0.199687    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16212108     iterations=    10 aa     -2.24575        -1.34865         1.78514    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22961048     iterations=    10 aa     0.297858        0.271831         2.29490    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07234996     iterations=    15 aa    -0.329096         1.56823         1.16513    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23933104     iterations=    10 aa      2.11027        0.352287        0.503602    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44183413     iterations=    12 aa    -0.908883       -0.209228       -0.856914    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21046430     iterations=    10 aa    -0.725009        0.955663       -0.335940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42851933     iterations=    26 aa    -0.546151        -2.39664        0.860787    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04991559     iterations=    13 aa    -0.320489E-02     2.36703        0.455996    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32629919     iterations=    15 aa     0.879615        0.345139       -0.833025    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19056362     iterations=     9 aa      2.49708       -0.154327         1.34589    
guidesymopt> BEST orientation guidesym value     -20.84627226     for aa      2.404373369        0.7079100931         1.177746681     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.1485883     RMS=    0.6934205031E-02
guidesymcheck> mean and sd:         0.4317996484        0.3604104455 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        1.7824387703        1.7824387703       -3.8408785339
guidesymcheck> mean and sd:         0.4694177294        0.4203356179 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.8241965300        2.3009701083       -3.7380016861
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79575 E=    -120.792753401374     steps=   59 RMS= 0.73279E-02 Markov E=    -122.148588325491     t=     4706.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79576 E=    -120.218812488126     steps=  101 RMS= 0.79406E-02 Markov E=    -122.148588325491     t=     4706.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79577 E=    -121.222244703646     steps=   96 RMS= 0.63624E-02 Markov E=    -122.148588325491     t=     4706.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79578 E=    -121.429943557795     steps=  113 RMS= 0.77462E-02 Markov E=    -122.148588325491     t=     4706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79579 E=    -122.148219378770     steps=   52 RMS= 0.64176E-02 Markov E=    -122.148588325491     t=     4706.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79580 E=    -120.984501282552     steps=   77 RMS= 0.66942E-02 Markov E=    -122.148219378770     t=     4706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79581 E=    -121.177702398989     steps=   81 RMS= 0.55086E-02 Markov E=    -122.148219378770     t=     4706.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79582 E=    -120.019585289391     steps=   92 RMS= 0.44742E-02 Markov E=    -122.148219378770     t=     4706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79583 E=    -120.114817354058     steps=  103 RMS= 0.79738E-02 Markov E=    -122.148219378770     t=     4706.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79584 E=    -122.149060096574     steps=   57 RMS= 0.71091E-02 Markov E=    -122.148219378770     t=     4706.9
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79585 E=    -122.148539662162     steps=   69 RMS= 0.79361E-02 Markov E=    -122.149060096574     t=     4707.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79586 E=    -121.069708271427     steps=   66 RMS= 0.75423E-02 Markov E=    -122.148539662162     t=     4707.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79587 E=    -121.701124927396     steps=   71 RMS= 0.75217E-02 Markov E=    -122.148539662162     t=     4707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79588 E=    -122.149807650453     steps=   60 RMS= 0.77118E-02 Markov E=    -122.148539662162     t=     4707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79589 E=    -122.148975567739     steps=   57 RMS= 0.74652E-02 Markov E=    -122.149807650453     t=     4707.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79590 E=    -122.149591769189     steps=   93 RMS= 0.65521E-02 Markov E=    -122.148975567739     t=     4707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79591 E=    -122.148185072766     steps=  101 RMS= 0.70772E-02 Markov E=    -122.149591769189     t=     4707.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79592 E=    -122.079503927184     steps=   65 RMS= 0.57579E-02 Markov E=    -122.148185072766     t=     4707.3
guidesymopt> initial guidesym value for identity orientation=    -19.97828638    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82171102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44285941     iterations=    16 aa      1.22101         2.24096        -1.31610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.86844999     iterations=     8 aa     0.463903        -1.50614        -1.13354    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44285941     iterations=     9 aa    -0.378618        -1.13938        -1.99369    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05138760     iterations=    12 aa    -0.329055       -0.214302        0.338102    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.79299620     iterations=    10 aa     0.486842E-01    0.651788       -0.713337    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82171102     iterations=    17 aa    -0.305626        -2.32116       -0.927042    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09394775     iterations=     7 aa    -0.815850       -0.892667         2.10996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.99416712     iterations=    11 aa     0.118248        -1.35969        0.662418E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44285941     iterations=    12 aa     -1.48084         1.56522       -0.300196E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44285941     iterations=    14 aa    -0.750076         2.06583       -0.498545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05138760     iterations=    10 aa     0.250819         2.90302        0.508247    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89962319     iterations=     7 aa     -1.43788       -0.945821       -0.708438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22611762     iterations=    11 aa     0.132627         2.04228        0.596888    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99584125     iterations=     8 aa      2.44684        0.943570       -0.647134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53675265     iterations=    10 aa    -0.930608       -0.922494E-01    -1.06092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13371285     iterations=     9 aa     -2.32203        0.145033        0.451255    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44285941     iterations=    12 aa     0.858594       -0.506765        0.465703    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.82171102     iterations=    11 aa      2.29710       -0.205781        0.836678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17287879     iterations=    13 aa      2.52702        0.130204         1.43942    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02777749     iterations=     9 aa     0.451294        0.826458E-01    -1.87037    
guidesymopt> BEST orientation guidesym value     -20.82171102     for aa    -0.9696772000E-01     1.026089914        -1.148475146     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0795039     RMS=    0.5757856330E-02
guidesymcheck> mean and sd:         0.4436800611        0.3832835174 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7540736077        1.7540736077       -3.4756196524
guidesymcheck> mean and sd:         0.4328340943        0.3670634506 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        1.6239572374        1.6486856228       -3.8346281848
      33        1.9223444374        2.4579973533       -3.8430083469
guidesymcheck> suggest replacing atom       33 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79593 E=     -120.1437800406 steps=   51 RMS= 0.52651E-02                               t=     4707.3
guidesymcheck> suggest replacing atom        9 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79594 E=     -120.7873135841 steps=   82 RMS= 0.78262E-02                               t=     4707.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79595 E=    -119.578804693655     steps=  139 RMS= 0.66940E-02 Markov E=    -122.079503927184     t=     4707.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79596 E=    -121.249752516576     steps=   84 RMS= 0.71033E-02 Markov E=    -122.079503927184     t=     4707.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79597 E=    -122.078599812670     steps=   45 RMS= 0.70478E-02 Markov E=    -122.079503927184     t=     4707.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79598 E=    -121.587122275465     steps=   69 RMS= 0.72308E-02 Markov E=    -122.078599812670     t=     4707.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79599 E=    -120.900463960149     steps=   76 RMS= 0.51804E-02 Markov E=    -122.078599812670     t=     4707.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79600 E=    -122.078732161856     steps=   66 RMS= 0.63315E-02 Markov E=    -122.078599812670     t=     4707.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79601 E=    -119.093034937798     steps=   94 RMS= 0.75483E-02 Markov E=    -122.078732161856     t=     4707.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79602 E=    -121.504566195929     steps=  123 RMS= 0.63906E-02 Markov E=    -122.078732161856     t=     4707.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79603 E=    -121.415791765926     steps=   53 RMS= 0.66080E-02 Markov E=    -122.078732161856     t=     4707.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79604 E=    -119.360219735457     steps=   68 RMS= 0.62830E-02 Markov E=    -122.078732161856     t=     4707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79605 E=    -119.628331537482     steps=  126 RMS= 0.46160E-02 Markov E=    -122.078732161856     t=     4707.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79606 E=    -122.079697660936     steps=   69 RMS= 0.53150E-02 Markov E=    -122.078732161856     t=     4708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79607 E=    -120.819850161606     steps=  142 RMS= 0.79284E-02 Markov E=    -122.079697660936     t=     4708.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79608 E=    -122.079350712047     steps=   58 RMS= 0.66246E-02 Markov E=    -122.079697660936     t=     4708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79609 E=    -120.097484902980     steps=  101 RMS= 0.67738E-02 Markov E=    -122.079350712047     t=     4708.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79610 E=    -121.041809084311     steps=   62 RMS= 0.79338E-02 Markov E=    -122.079350712047     t=     4708.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79611 E=    -122.078612975043     steps=   59 RMS= 0.75821E-02 Markov E=    -122.079350712047     t=     4708.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79612 E=    -121.705594976667     steps=   97 RMS= 0.63817E-02 Markov E=    -122.078612975043     t=     4708.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79613 E=    -121.032052328696     steps=   54 RMS= 0.74166E-02 Markov E=    -122.078612975043     t=     4708.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79614 E=    -120.781139634311     steps=  127 RMS= 0.76886E-02 Markov E=    -122.078612975043     t=     4708.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79615 E=    -122.079134794228     steps=   74 RMS= 0.62148E-02 Markov E=    -122.078612975043     t=     4708.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79616 E=    -120.937181197254     steps=   98 RMS= 0.76610E-02 Markov E=    -122.079134794228     t=     4708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79617 E=    -122.079360263915     steps=   80 RMS= 0.58657E-02 Markov E=    -122.079134794228     t=     4708.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79618 E=    -121.865979380668     steps=   67 RMS= 0.72004E-02 Markov E=    -122.079360263915     t=     4708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79619 E=    -119.870066714748     steps=   96 RMS= 0.76094E-02 Markov E=    -122.079360263915     t=     4708.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79620 E=    -122.078682083676     steps=   72 RMS= 0.71119E-02 Markov E=    -122.079360263915     t=     4708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79621 E=    -121.209421456052     steps=   62 RMS= 0.75019E-02 Markov E=    -122.078682083676     t=     4708.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79622 E=    -122.078803522574     steps=   77 RMS= 0.64698E-02 Markov E=    -122.078682083676     t=     4708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79623 E=    -120.128414539643     steps=   98 RMS= 0.73862E-02 Markov E=    -122.078803522574     t=     4708.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79624 E=    -120.278884350209     steps=  148 RMS= 0.78570E-02 Markov E=    -122.078803522574     t=     4708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79625 E=    -119.637705569355     steps=   70 RMS= 0.78219E-02 Markov E=    -122.078803522574     t=     4708.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79626 E=    -120.356261079327     steps=  134 RMS= 0.69268E-02 Markov E=    -122.078803522574     t=     4709.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79627 E=    -122.079294869117     steps=   58 RMS= 0.55285E-02 Markov E=    -122.078803522574     t=     4709.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79628 E=    -121.229013450705     steps=   88 RMS= 0.68269E-02 Markov E=    -122.079294869117     t=     4709.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79629 E=    -121.043433794626     steps=  100 RMS= 0.58481E-02 Markov E=    -122.079294869117     t=     4709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79630 E=    -121.151374243195     steps=   80 RMS= 0.73376E-02 Markov E=    -122.079294869117     t=     4709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79631 E=    -120.599542099698     steps=   90 RMS= 0.71886E-02 Markov E=    -122.079294869117     t=     4709.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79632 E=    -120.466996706305     steps=   63 RMS= 0.74529E-02 Markov E=    -122.079294869117     t=     4709.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79633 E=    -121.446700371777     steps=   71 RMS= 0.62640E-02 Markov E=    -122.079294869117     t=     4709.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79634 E=    -121.413375943831     steps=   56 RMS= 0.71558E-02 Markov E=    -122.079294869117     t=     4709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79635 E=    -121.915336349152     steps=   73 RMS= 0.57527E-02 Markov E=    -122.079294869117     t=     4709.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79636 E=    -120.031368808912     steps=   70 RMS= 0.63220E-02 Markov E=    -122.079294869117     t=     4709.4
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79637 E=    -122.078759441760     steps=   62 RMS= 0.79482E-02 Markov E=    -122.079294869117     t=     4709.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79638 E=    -122.008976730949     steps=   61 RMS= 0.74448E-02 Markov E=    -122.078759441760     t=     4709.5
guidesymopt> initial guidesym value for identity orientation=    -20.01627653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.63565419    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63565419     iterations=    10 aa     0.106688        -1.03890         1.85906    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01772971     iterations=    12 aa    -0.307270        -1.36742       -0.390373    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91386318     iterations=     9 aa     0.780402         1.27373       -0.748471E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38701301     iterations=    15 aa     0.163920        -2.36749        0.854347    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.87341066     iterations=    10 aa     -1.13490        -1.33134        0.568742    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02529505     iterations=    15 aa      1.09678         1.36318       -0.836391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01772971     iterations=    14 aa     -1.22004       -0.983483        -1.47828    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49511549     iterations=    19 aa     -2.21832        0.376520        0.698162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95243134     iterations=    16 aa     -1.61635         1.46799       -0.574707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08972626     iterations=     8 aa     -1.44621        0.501496       -0.400442    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49511549     iterations=    12 aa     0.633495       -0.749071       -0.146724    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01616763     iterations=    17 aa     -1.20213        -1.35091        -2.63475    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02492754     iterations=     9 aa    -0.650184        -2.82122       -0.895096    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44138897     iterations=    21 aa    -0.982680        -2.15754        0.707751    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08972626     iterations=     8 aa     -1.02861        -1.43122         1.59469    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19221651     iterations=     9 aa     -1.03263       -0.485780        0.404431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44138897     iterations=     8 aa     0.920439       -0.202232        -1.24733    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02529505     iterations=    11 aa      1.02459         1.40378       -0.767773    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12354593     iterations=    13 aa     -1.43408        0.362960        -1.54550    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30752853     iterations=     8 aa    -0.271783         2.07400        0.828971    
guidesymopt> BEST orientation guidesym value     -20.63565419     for aa      2.298111147        0.3090725650       -0.5594648481     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0089767     RMS=    0.7444794333E-02
guidesymcheck> mean and sd:         0.4346819230        0.2814805811 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4563695539        0.3260611379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5254162805        2.0967035574       -2.8200233847
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79639 E=    -121.034777350924     steps=   83 RMS= 0.79836E-02 Markov E=    -122.008976730949     t=     4709.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79640 E=    -119.639191090937     steps=   83 RMS= 0.56789E-02 Markov E=    -122.008976730949     t=     4709.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79641 E=    -120.117278663478     steps=   85 RMS= 0.71581E-02 Markov E=    -122.008976730949     t=     4709.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79642 E=    -119.280813923125     steps=   97 RMS= 0.59599E-02 Markov E=    -122.008976730949     t=     4709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79643 E=    -122.009028723883     steps=   68 RMS= 0.58951E-02 Markov E=    -122.008976730949     t=     4709.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79644 E=    -119.782331810932     steps=  192 RMS= 0.66158E-02 Markov E=    -122.009028723883     t=     4709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79645 E=    -121.562759456835     steps=   59 RMS= 0.54671E-02 Markov E=    -122.009028723883     t=     4709.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79646 E=    -120.156100542001     steps=   76 RMS= 0.79061E-02 Markov E=    -122.009028723883     t=     4710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79647 E=    -122.009013260837     steps=   84 RMS= 0.70719E-02 Markov E=    -122.009028723883     t=     4710.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79648 E=    -121.345201121639     steps=   87 RMS= 0.52271E-02 Markov E=    -122.009013260837     t=     4710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79649 E=    -120.032878553541     steps=   78 RMS= 0.78600E-02 Markov E=    -122.009013260837     t=     4710.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79650 E=    -119.878154269598     steps=  100 RMS= 0.79244E-02 Markov E=    -122.009013260837     t=     4710.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79651 E=    -121.624341863519     steps=  140 RMS= 0.75644E-02 Markov E=    -122.009013260837     t=     4710.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79652 E=    -121.684636058639     steps=  124 RMS= 0.47755E-02 Markov E=    -122.009013260837     t=     4710.3
guidesymopt> initial guidesym value for identity orientation=    -20.17482683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82597327    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88747216     iterations=    11 aa      1.98055        -1.05896        0.405224    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08429397     iterations=    10 aa    -0.244535        -1.38107         2.20436    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15100586     iterations=     9 aa     -1.23187        -1.26536       -0.312976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56007200     iterations=     6 aa     0.756378       -0.720206        -2.20862    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22941371     iterations=     8 aa    -0.516970         1.46844        0.897788E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17760217     iterations=    11 aa     -1.66235       -0.813875        -1.19984    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26506800     iterations=    11 aa    -0.130963       -0.810984E-01   -0.727146    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82597327     iterations=    12 aa    -0.943320        0.129431        -1.45289    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82597327     iterations=    13 aa     0.159880        -1.03306         2.00234    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22166211     iterations=     6 aa     0.251111       -0.223387       -0.778782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36303475     iterations=     7 aa    -0.753790E-02    0.117511        -1.19417    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.88747216     iterations=     9 aa     -1.02700        0.532043E-01     1.48983    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16196069     iterations=    12 aa    -0.824508       -0.536931         1.08540    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27840145     iterations=     8 aa     -1.51730       -0.198422        0.396615    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82597327     iterations=    10 aa    -0.417332       -0.786558        0.822751    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88747216     iterations=    12 aa     -1.69467        -2.07470        -1.31726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22941371     iterations=    12 aa      2.00566        0.259361E-01     1.90561    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.88747216     iterations=     8 aa    -0.281637        0.908515       -0.758381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.59535317     iterations=    27 aa     -1.44622         2.27370        -1.51237    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.22166211     iterations=     8 aa     -2.82661        0.416645E-01    0.146659    
guidesymopt> BEST orientation guidesym value     -20.88747216     for aa      1.980552029        -1.058963830        0.4052236126     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6846361     RMS=    0.4775531339E-02
guidesymcheck> mean and sd:         0.4769523871        0.4560362163 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.7018363634        2.7018363634       -3.3824380836
guidesymcheck> mean and sd:         0.4393792634        0.3751789410 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        1.7238232739        2.2209804964       -3.8779618222
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79653 E=    -120.592032238913     steps=  125 RMS= 0.63459E-02 Markov E=    -121.684636058639     t=     4710.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79654 E=    -121.257246774079     steps=   78 RMS= 0.60116E-02 Markov E=    -121.684636058639     t=     4710.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79655 E=    -121.711382458497     steps=   59 RMS= 0.47587E-02 Markov E=    -121.684636058639     t=     4710.5
guidesymopt> initial guidesym value for identity orientation=    -20.11466161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72950954    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61776955     iterations=    16 aa     0.454072        0.879928         1.09286    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.61776955     iterations=    20 aa      1.03405        -2.51251         1.36602    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.76113083     iterations=    13 aa      1.20444        0.437895         2.07817    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33698957     iterations=    11 aa     0.839005        0.728022         2.24045    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28306526     iterations=     8 aa     -2.85618        0.620789       -0.730148    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.76113083     iterations=    10 aa    -0.374437         2.15648       -0.681835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44470722     iterations=     8 aa     0.606465         1.90908        0.259725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72950954     iterations=     8 aa      2.04255         1.02016       -0.197510    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62556334     iterations=     9 aa     -2.36713         1.05001        -1.20885    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28306526     iterations=     9 aa     0.527377        -2.66018        0.435361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.44470722     iterations=    12 aa     0.828092        -1.13585         1.97497    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19671182     iterations=    10 aa     -1.60636       -0.828646        -1.20506    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20320825     iterations=     7 aa     -1.50369        0.651814E-01    0.108320    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12610874     iterations=     8 aa      2.17266       -0.444945       -0.247929    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62556334     iterations=    10 aa     0.127021        -2.36716        0.835267    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11465726     iterations=     7 aa    -0.979479        -1.11711        -1.23588    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.76113083     iterations=    11 aa     0.645082       -0.805834       -0.143382    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99027962     iterations=    11 aa     -1.02907        0.185231         1.26032    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44470722     iterations=     9 aa      2.23432        0.130238        -1.22005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27344652     iterations=    13 aa     -1.44922        -2.65886       -0.969826    
guidesymopt> BEST orientation guidesym value     -20.99027962     for aa     -1.029067772        0.1852310593         1.260318001     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7113825     RMS=    0.4758692203E-02
guidesymcheck> mean and sd:         0.4474968277        0.4021655014 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4831176453        0.4921220826 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.8307028984        3.4501316444       -3.3962266310
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79656 E=    -121.697613736151     steps=   53 RMS= 0.65272E-02 Markov E=    -121.711382458497     t=     4710.6
guidesymopt> initial guidesym value for identity orientation=    -20.03757163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82923975    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.82923975     iterations=     6 aa    -0.281652        -1.16341        -1.80504    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.82923975     iterations=    16 aa     -1.13551        -2.96558         1.60805    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82923975     iterations=    11 aa     -1.96324        -1.92535         1.53813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67857098     iterations=    10 aa     -1.04737        -1.13583         2.96966    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13784800     iterations=     6 aa    -0.860111         2.93864        0.200698    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65856502     iterations=    10 aa      2.30354        0.410714       -0.484836    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98380397     iterations=     8 aa    -0.454879         2.20177        0.270230E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.71220583     iterations=    12 aa     -2.09578       -0.817509       -0.451769    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.82923975     iterations=    17 aa     -1.29335       -0.998352        -2.90348    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32281925     iterations=    12 aa     -1.10897        0.238901        -2.49158    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17741021     iterations=     8 aa     0.578836         1.60100       -0.384445    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71447178     iterations=    12 aa     0.771595       -0.959186        -2.50983    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82923975     iterations=     9 aa     0.810703         2.27654        -1.20985    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23279598     iterations=    11 aa      1.18764        -1.30173        -1.15159    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65856502     iterations=    11 aa    -0.535193         2.52226         1.05646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.17741021     iterations=    10 aa     -1.35677         1.29818         1.30583    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.98969871     iterations=    15 aa     0.671111        -1.29755        -1.96111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14183125     iterations=    11 aa      1.38453       -0.339853       -0.265613    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.71447178     iterations=    10 aa     0.910350        0.107791       -0.683719    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.82923975     iterations=    15 aa    -0.296913E-01    -1.12554        -1.43357    
guidesymopt> BEST orientation guidesym value     -20.82923975     for aa     0.8107031365         2.276535309        -1.209847998     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.6976137     RMS=    0.6527158673E-02
guidesymcheck> mean and sd:         0.4532739309        0.3361780814 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.4775946837        1.4775946837       -3.8403114484
guidesymcheck> mean and sd:         0.4478531004        0.3123424445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79657 E=    -120.481367568109     steps=   69 RMS= 0.62425E-02 Markov E=    -121.697613736151     t=     4710.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79658 E=    -119.877409484916     steps=   98 RMS= 0.69912E-02 Markov E=    -121.697613736151     t=     4710.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79659 E=    -121.697498591754     steps=   71 RMS= 0.75760E-02 Markov E=    -121.697613736151     t=     4710.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79660 E=    -120.181778142003     steps=   55 RMS= 0.70313E-02 Markov E=    -121.697498591754     t=     4710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79661 E=    -121.697620911878     steps=  129 RMS= 0.74850E-02 Markov E=    -121.697498591754     t=     4710.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79662 E=    -121.311276898937     steps=   69 RMS= 0.57345E-02 Markov E=    -121.697620911878     t=     4710.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79663 E=    -121.635371889991     steps=   63 RMS= 0.67915E-02 Markov E=    -121.697620911878     t=     4710.9
guidesymopt> initial guidesym value for identity orientation=    -20.21016908    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73604119    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40611116     iterations=    14 aa     0.326092       -0.849300         1.41106    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28595335     iterations=    24 aa     0.521283        -3.28220        0.567178    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54942460     iterations=     7 aa     -1.46203        0.766955        -1.97229    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73883161     iterations=     9 aa    -0.328594        0.835667       -0.695915    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.27253492     iterations=    10 aa    -0.540879         2.75388       -0.611681    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28595335     iterations=    16 aa     0.424097        0.178278E-01    0.957563    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.29643852     iterations=    14 aa    -0.473966         1.22611        0.849954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48546696     iterations=    15 aa      1.48534       -0.717709         2.68291    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75538730     iterations=    17 aa     -2.08002         1.36059        -1.13351    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99163344     iterations=    11 aa      1.03745       -0.277459        0.934192    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42291061     iterations=    21 aa     0.156612        -2.11532       -0.217509    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35353119     iterations=    15 aa    -0.289363         1.14128        -1.83692    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.73604119     iterations=     9 aa    -0.817772       -0.261238       -0.615519    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.99163344     iterations=    24 aa     -1.49809        -2.55902         1.62831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20629476     iterations=    10 aa      1.45701       -0.412305        0.476625    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42291061     iterations=    19 aa      1.12671        -1.81236        0.355767    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.73883161     iterations=    13 aa    -0.110709        -2.40207       -0.805160    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73883161     iterations=    10 aa     -1.22430        -2.31017        -1.15957    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54942460     iterations=     9 aa     -1.43198       -0.763567E-02    -1.20421    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.99163344     iterations=    12 aa      1.18459        0.499970         2.09571    
guidesymopt> BEST orientation guidesym value     -20.99163344     for aa      1.037445488       -0.2774591568        0.9341915928     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.6353719     RMS=    0.6791485959E-02
guidesymcheck> mean and sd:         0.4785762828        0.4487688052 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.8802792268        1.8802792268       -3.8997640598
      33        2.7216707471        2.7216707471       -3.3900177822
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79664 E=     -121.6350467118 steps=   53 RMS= 0.72685E-02                               t=     4711.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79665 E=     -121.4040442250 steps=   69 RMS= 0.63487E-02                               t=     4711.0
guidesymcheck> mean and sd:         0.4831666174        0.4407132097 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.7216586398        5.4433293869       -3.5622394886
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79666 E=    -121.393396953092     steps=   74 RMS= 0.79311E-02 Markov E=    -121.635371889991     t=     4711.1
guidesymopt> initial guidesym value for identity orientation=    -20.15748425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24468990    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.35683872     iterations=    12 aa     0.211760         1.02663       -0.893787    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.81014322     iterations=    20 aa     0.785813         2.30961        -1.24203    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.68922023     iterations=    13 aa    -0.895794        -1.12180         3.11433    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39563481     iterations=     7 aa      1.62217        -1.85831        -1.94387    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.81014322     iterations=    15 aa     -2.19352        -1.21675         1.33329    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67719854     iterations=    18 aa    -0.397682         2.54249         1.03825    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68922023     iterations=    18 aa      2.12539         1.90304         1.29859    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74734689     iterations=     9 aa     -1.93749         1.59067        -1.28871    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.81014322     iterations=    10 aa    -0.219646         2.23301       -0.827153    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.81014322     iterations=    12 aa     -2.26930       -0.815389         1.19847    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74734689     iterations=     7 aa     -2.22092        0.121738       -0.681286    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.81014322     iterations=     7 aa     0.384344       -0.977713       -0.808388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22075120     iterations=    15 aa    -0.615242         1.06823       -0.373064E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22113673     iterations=     9 aa    -0.842561       -0.349308        -1.44931    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67719854     iterations=    11 aa      1.79719         1.42911        0.584712E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74734689     iterations=    10 aa     0.182290        -2.42693         1.18645    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08699432     iterations=    13 aa     0.470353         1.80539        -2.01530    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22630341     iterations=    14 aa     -1.65692        -1.18941        -1.12214    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.19195958     iterations=    12 aa     -2.24847         1.76595       -0.133236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12824262     iterations=    14 aa     -1.27122         1.18762         1.76461    
guidesymopt> BEST orientation guidesym value     -20.81014322     for aa    -0.2196459314         2.233010495       -0.8271527243     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3933970     RMS=    0.7931132447E-02
guidesymcheck> mean and sd:         0.4732259755        0.3726452937 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.9154124711        1.9154124711       -3.5790304483
guidesymcheck> mean and sd:         0.5068916896        0.4866394389 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.9198182433        3.8602296543       -3.7745327870
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79667 E=    -120.851927735218     steps=   69 RMS= 0.55981E-02 Markov E=    -121.393396953092     t=     4711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79668 E=    -120.716284687624     steps=   95 RMS= 0.63810E-02 Markov E=    -121.393396953092     t=     4711.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79669 E=    -119.956524278010     steps=  123 RMS= 0.49954E-02 Markov E=    -121.393396953092     t=     4711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79670 E=    -120.046900535879     steps=   78 RMS= 0.77882E-02 Markov E=    -121.393396953092     t=     4711.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79671 E=    -121.468883921849     steps=   66 RMS= 0.79775E-02 Markov E=    -121.393396953092     t=     4711.4
guidesymopt> initial guidesym value for identity orientation=    -20.15032925    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.65006527    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11213696     iterations=    12 aa     0.805083        -1.61661         1.60750    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33254902     iterations=    16 aa    -0.385158        -2.15467       -0.543197    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20394138     iterations=     8 aa     -1.37652        0.179990         1.53114    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78616644     iterations=    16 aa     -2.13866        0.527451        0.572804    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20754707     iterations=    10 aa     -1.52094        -2.05896       -0.144417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28228813     iterations=     7 aa    -0.388838       -0.688909       -0.135779    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78616644     iterations=    10 aa    -0.737223         2.07323       -0.561417    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33254902     iterations=    10 aa     -2.05524        -1.45108        -1.30885    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26593010     iterations=    19 aa     0.913067E-02   -0.144294         3.01618    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20448934     iterations=    12 aa    -0.139773         1.22338        -2.01501    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33360574     iterations=     9 aa      2.42612       -0.360375        -1.38669    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28698327     iterations=    12 aa     -1.60058        0.126376       -0.376165    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.60358919     iterations=     9 aa    -0.834586       -0.248749       -0.629422    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.65006527     iterations=    11 aa    -0.884390        0.139587         1.22303    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.78616644     iterations=    23 aa     -1.62577         1.40070        0.343222E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.65006527     iterations=    12 aa    -0.732815        -2.44590       -0.985831    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65006527     iterations=    19 aa    -0.319209        0.793878       -0.713929    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.22678769     iterations=     9 aa      1.42990       -0.936761         1.69365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05900890     iterations=    10 aa     -1.68894        -1.03010        0.648556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08138758     iterations=     8 aa     -1.12250       -0.202451       -0.616776E-01
guidesymopt> BEST orientation guidesym value     -20.78616644     for aa    -0.7372233805         2.073229842       -0.5614173384     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4688839     RMS=    0.7977502160E-02
guidesymcheck> mean and sd:         0.4704950002        0.3428738526 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4847613573        0.3988932158 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.7784463012        2.6740858116       -3.8366199964
      19        1.8606168988        2.9359633801       -3.7183421734
guidesymcheck> suggest replacing atom       19 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79672 E=     -120.1855007799 steps=   43 RMS= 0.70512E-02                               t=     4711.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79673 E=     -121.4703794730 steps=   78 RMS= 0.65183E-02                               t=     4711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79674 E=    -119.904160562946     steps=  101 RMS= 0.79337E-02 Markov E=    -121.468883921849     t=     4711.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79675 E=    -120.731138197819     steps=   59 RMS= 0.59954E-02 Markov E=    -121.468883921849     t=     4711.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79676 E=    -120.705576726553     steps=  158 RMS= 0.64553E-02 Markov E=    -121.468883921849     t=     4711.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79677 E=    -121.471374655754     steps=   65 RMS= 0.59744E-02 Markov E=    -121.468883921849     t=     4711.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79678 E=    -121.176746485369     steps=  151 RMS= 0.74790E-02 Markov E=    -121.471374655754     t=     4711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79679 E=    -119.724352221718     steps=   89 RMS= 0.57887E-02 Markov E=    -121.471374655754     t=     4711.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79680 E=    -119.342994547522     steps=  106 RMS= 0.77860E-02 Markov E=    -121.471374655754     t=     4711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79681 E=    -118.857501166892     steps=   91 RMS= 0.66311E-02 Markov E=    -121.471374655754     t=     4711.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79682 E=    -119.727116283307     steps=  167 RMS= 0.71791E-02 Markov E=    -121.471374655754     t=     4712.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79683 E=    -120.266474992918     steps=   95 RMS= 0.69935E-02 Markov E=    -121.471374655754     t=     4712.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79684 E=    -119.100086589174     steps=   83 RMS= 0.52726E-02 Markov E=    -121.471374655754     t=     4712.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79685 E=    -120.244552138487     steps=  127 RMS= 0.77566E-02 Markov E=    -121.471374655754     t=     4712.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79686 E=    -120.777215952899     steps=   60 RMS= 0.78922E-02 Markov E=    -121.471374655754     t=     4712.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79687 E=    -120.079830225993     steps=  116 RMS= 0.63309E-02 Markov E=    -121.471374655754     t=     4712.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79688 E=    -121.471888566296     steps=   59 RMS= 0.46130E-02 Markov E=    -121.471374655754     t=     4712.3
guidesymopt> initial guidesym value for identity orientation=    -20.14545834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79945780    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.52676917     iterations=    11 aa      1.95044        -1.94169        -1.28070    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04892286     iterations=     8 aa     0.618821         2.22523         1.31595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14739420     iterations=     5 aa    -0.539114         1.34856        0.208343    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.83779846     iterations=     9 aa      1.14328        0.408874         1.94917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16751801     iterations=    10 aa     0.648118        0.752463E-01     1.47309    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.26066424     iterations=    11 aa      1.00623        -1.58849        -1.78451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26066424     iterations=     8 aa      1.07474         1.25133         1.07014    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54060637     iterations=    15 aa      2.10627        0.575787       -0.597411    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26066424     iterations=     6 aa     -1.03164        -1.38181         1.15037    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54060637     iterations=     9 aa     -1.15567        0.712118        -2.36190    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04892286     iterations=    11 aa    -0.951049        0.886880        -1.65143    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09269811     iterations=     6 aa    -0.229470        -1.37044       -0.799995    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.79945780     iterations=     9 aa      2.39602       -0.128775        0.738882    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83779846     iterations=    12 aa     0.680672       -0.742950       -0.162650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.05333835     iterations=    13 aa     -2.08652        0.220200       -0.209913    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.83779846     iterations=    11 aa    -0.596708        -1.18064        -2.31477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20080615     iterations=     7 aa     -1.58964       -0.698407         2.44994    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.92350108     iterations=     7 aa     -2.01213         1.34829        -1.21293    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42637446     iterations=    11 aa     -1.01910        0.301403        -2.61974    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06413242     iterations=     6 aa     0.821184E-01    0.345274        0.801676E-02
guidesymopt> BEST orientation guidesym value     -20.92350108     for aa     -2.012128358         1.348294228        -1.212931762     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4718886     RMS=    0.4613023294E-02
guidesymcheck> mean and sd:         0.4722156013        0.4224657509 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.7832844230        1.7832844230       -3.4614156980
guidesymcheck> mean and sd:         0.4537929439        0.4077195648 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       1        1.8223554943        2.8855464922       -3.4307313329
      20        1.8921283952        2.7040038130       -3.8328942421
guidesymcheck> suggest replacing atom       20 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79689 E=     -121.1327861536 steps=  114 RMS= 0.58099E-02                               t=     4712.4
guidesymcheck> suggest replacing atom        1 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79690 E=     -120.4370045371 steps=   78 RMS= 0.61718E-02                               t=     4712.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79691 E=    -120.082133010658     steps=   98 RMS= 0.67727E-02 Markov E=    -121.471888566296     t=     4712.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79692 E=    -120.882772734598     steps=   64 RMS= 0.61004E-02 Markov E=    -121.471888566296     t=     4712.6
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79693 E=    -120.942194328901     steps=   67 RMS= 0.77292E-02 Markov E=    -121.471888566296     t=     4712.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79694 E=    -119.749060522597     steps=  169 RMS= 0.73613E-02 Markov E=    -121.471888566296     t=     4712.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79695 E=    -120.233297590499     steps=  132 RMS= 0.77828E-02 Markov E=    -121.471888566296     t=     4712.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79696 E=    -120.590526634794     steps=   94 RMS= 0.65676E-02 Markov E=    -121.471888566296     t=     4712.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79697 E=    -120.677482365666     steps=   98 RMS= 0.52476E-02 Markov E=    -121.471888566296     t=     4712.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79698 E=    -120.343038478702     steps=  130 RMS= 0.58042E-02 Markov E=    -121.471888566296     t=     4713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79699 E=    -121.238072140410     steps=   98 RMS= 0.72049E-02 Markov E=    -121.471888566296     t=     4713.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79700 E=    -121.470656994454     steps=   81 RMS= 0.71419E-02 Markov E=    -121.471888566296     t=     4713.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79701 E=    -120.464678622093     steps=  105 RMS= 0.74250E-02 Markov E=    -121.470656994454     t=     4713.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79702 E=    -119.745216676054     steps=  125 RMS= 0.62281E-02 Markov E=    -121.470656994454     t=     4713.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79703 E=    -120.537179083595     steps=  115 RMS= 0.40602E-02 Markov E=    -121.470656994454     t=     4713.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79704 E=    -121.017309786217     steps=   69 RMS= 0.79540E-02 Markov E=    -121.470656994454     t=     4713.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79705 E=    -119.661109420613     steps=   83 RMS= 0.73718E-02 Markov E=    -121.470656994454     t=     4713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79706 E=    -121.099118048040     steps=   91 RMS= 0.56533E-02 Markov E=    -121.470656994454     t=     4713.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79707 E=    -121.413151986651     steps=   60 RMS= 0.67666E-02 Markov E=    -121.470656994454     t=     4713.4
guidesymopt> initial guidesym value for identity orientation=    -20.11022663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.28441505    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46767477     iterations=    10 aa     0.339742         1.05486        -1.16868    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15562088     iterations=     8 aa      2.61228        0.302162       -0.251789    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.78002236     iterations=    12 aa    -0.952627        0.152251         1.13096    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.28441505     iterations=     8 aa     0.968401        0.313643       -0.408963    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44971306     iterations=    10 aa    -0.476077        -1.70608       -0.521323    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13325386     iterations=    11 aa      1.15833         1.09005       -0.446496    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37266441     iterations=    12 aa    -0.408957        -1.79063       -0.159368    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13158809     iterations=    14 aa     -1.13402         2.02833        0.281661    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23362046     iterations=    10 aa     -1.11090        0.194911       -0.654073    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39082986     iterations=    12 aa    -0.979584        -1.50352         1.69222    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31205983     iterations=     7 aa    -0.664765E-01    -2.67813        -1.56660    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58744288     iterations=     8 aa      2.02512       -0.406035        -1.25958    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58376486     iterations=    16 aa     -1.86339         1.99027         1.01791    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22743416     iterations=    12 aa      1.12887         2.73402       -0.454041E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.98511910     iterations=    14 aa     -2.32515       -0.374633         1.08165    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15562088     iterations=     8 aa    -0.487764        0.518740        -2.49839    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48292316     iterations=     9 aa      2.69887       -0.361713        -1.21917    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44971306     iterations=     9 aa     -1.36108        0.825025         1.52796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23362046     iterations=     9 aa      1.93295       -0.888607       -0.765219    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31210193     iterations=     9 aa     -2.79055        0.228326        0.231788    
guidesymopt> BEST orientation guidesym value     -21.28441505     for aa     0.9684009690        0.3136429438       -0.4089626863     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4131520     RMS=    0.6766628053E-02
guidesymcheck> mean and sd:         0.4296445006        0.3867454940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6123054215        1.6123054215       -3.8515564518
guidesymcheck> mean and sd:         0.4258212463        0.3914733970 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79708 E=    -120.919580846000     steps=  118 RMS= 0.77578E-02 Markov E=    -121.413151986651     t=     4713.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79709 E=    -119.968215391357     steps=  129 RMS= 0.73898E-02 Markov E=    -121.413151986651     t=     4713.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79710 E=    -121.008613381605     steps=   60 RMS= 0.75318E-02 Markov E=    -121.413151986651     t=     4713.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79711 E=    -120.686133546099     steps=   79 RMS= 0.69276E-02 Markov E=    -121.413151986651     t=     4713.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79712 E=    -120.762693432680     steps=   88 RMS= 0.60090E-02 Markov E=    -121.413151986651     t=     4713.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79713 E=    -121.739390679933     steps=  113 RMS= 0.64578E-02 Markov E=    -121.413151986651     t=     4713.8
guidesymopt> initial guidesym value for identity orientation=    -20.05397582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13818663    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.13818663     iterations=     9 aa     -1.48137         2.31143        -1.48388    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59465687     iterations=    13 aa      2.80277         1.44202        -1.59883    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15703304     iterations=    10 aa     0.794931         1.27062       -0.390769    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16292394     iterations=    15 aa      1.82485         2.67830        0.102727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58577870     iterations=    18 aa    -0.596891        0.738837       -0.103791    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58577870     iterations=    15 aa      1.67585        -1.41940        0.148929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17743696     iterations=     8 aa      1.38770        -1.26613        0.374947    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11941619     iterations=    12 aa    -0.109296         2.91938       -0.522144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58577870     iterations=     8 aa      1.80589        -1.26279        0.252477    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48555409     iterations=    11 aa    -0.315826        -2.30519        -2.29804    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09525023     iterations=    10 aa    -0.185086       -0.854430         2.10764    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48555409     iterations=    19 aa     -1.51380       -0.485916        0.557690    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04415240     iterations=     7 aa      1.75101         1.14666         1.23852    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59465687     iterations=    14 aa     0.929128       -0.425676        0.459425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67316717     iterations=     7 aa      1.86807        -1.31692        -1.71457    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.59465687     iterations=    28 aa     0.247049        -1.05476        -1.19766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58577870     iterations=    18 aa     0.960423E-01     1.05410        -1.51523    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48555409     iterations=    11 aa     0.615061        -1.82831        -1.78424    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68655901     iterations=    18 aa    -0.819278       -0.608175       -0.310039    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23722253     iterations=    17 aa     0.356495         1.07215        -1.09328    
guidesymopt> BEST orientation guidesym value     -21.13818663     for aa     -1.481372258         2.311432569        -1.483880390     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7393907     RMS=    0.6457843831E-02
guidesymcheck> mean and sd:         0.4040176035        0.3379875402 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4725847267        1.4725847267       -3.4836641034
guidesymcheck> mean and sd:         0.4197601279        0.3554436358 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79714 E=    -120.125648280836     steps=   78 RMS= 0.51861E-02 Markov E=    -121.739390679933     t=     4713.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79715 E=    -121.739380788180     steps=   52 RMS= 0.74915E-02 Markov E=    -121.739390679933     t=     4713.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79716 E=    -121.666532958669     steps=   74 RMS= 0.72383E-02 Markov E=    -121.739380788180     t=     4714.0
guidesymopt> initial guidesym value for identity orientation=    -20.02878803    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15865276    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56768828     iterations=    16 aa     0.880901         1.66840         1.67244    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02710380     iterations=     9 aa     0.924517        0.293855        -2.93360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56768828     iterations=     8 aa      1.32306        -1.02349       -0.960539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61499896     iterations=    13 aa     -1.08359       -0.161742         1.74820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56768828     iterations=    11 aa     0.688119        -1.78739        -1.73443    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27146984     iterations=     9 aa    -0.868156        -1.60398       -0.390508    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55350514     iterations=    16 aa      1.10217        0.638953         2.08855    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55350514     iterations=    12 aa     0.581944       -0.863251       -0.607028    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.17795576     iterations=     5 aa     0.198604        0.427695E-02    -3.05708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04117445     iterations=    14 aa     0.479216         2.25037       -0.445050    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54131754     iterations=    12 aa      1.17009        -1.05743         2.75321    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46585416     iterations=     8 aa      2.59700        -1.09474         1.28393    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04304311     iterations=    10 aa     0.744418        0.577403         2.74387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10953073     iterations=    16 aa      2.10438       -0.384668        0.148967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.42478061     iterations=    13 aa    -0.808290         2.08993        -1.02190    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05044374     iterations=     7 aa     0.395351        -1.47027        0.697191    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55350514     iterations=    12 aa     -2.06488        0.594076        0.429474    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15865276     iterations=     5 aa      1.03830        0.413173E-02    -1.01355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61919839     iterations=     8 aa      1.73059        -1.71084        -1.87168    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54131754     iterations=    13 aa    -0.830483       -0.633779       -0.301438    
guidesymopt> BEST orientation guidesym value     -21.15865276     for aa      1.038303759        0.4131730444E-02    -1.013548481     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.6665330     RMS=    0.7238270951E-02
guidesymcheck> mean and sd:         0.4213661216        0.3524204588 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4040249416        0.3364553908 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79717 E=    -121.666354298241     steps=   66 RMS= 0.59883E-02 Markov E=    -121.666532958669     t=     4714.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79718 E=    -119.104993683067     steps=  117 RMS= 0.47326E-02 Markov E=    -121.666354298241     t=     4714.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79719 E=    -120.360216562767     steps=  144 RMS= 0.66311E-02 Markov E=    -121.666354298241     t=     4714.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79720 E=    -120.609673200473     steps=   96 RMS= 0.74657E-02 Markov E=    -121.666354298241     t=     4714.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79721 E=    -121.706839899949     steps=   91 RMS= 0.72737E-02 Markov E=    -121.666354298241     t=     4714.3
guidesymopt> initial guidesym value for identity orientation=    -20.20069767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22908603    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73800969     iterations=    10 aa    -0.906340        -1.07791        -2.46025    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31345164     iterations=    11 aa     -1.91681        -1.71222       -0.195234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.66823955     iterations=    10 aa    -0.523274         2.41997         1.09238    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64075615     iterations=     6 aa     -2.22809        0.427768       -0.809998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34712601     iterations=    18 aa     0.379228        0.996723E-01     1.05092    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53025970     iterations=    10 aa     0.935313        0.911351        -2.83937    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15417298     iterations=     9 aa     -1.92590       -0.149435         2.36111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56183487     iterations=    19 aa    -0.951889         1.98591       -0.975246    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28089907     iterations=    11 aa    -0.319359         1.01769        -2.79151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15417298     iterations=     9 aa     -1.85610        0.182638E-01     2.24856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.26806253     iterations=     6 aa     -2.31599       -0.838911         1.71313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30524214     iterations=     8 aa     0.554584        -1.93372        0.752410E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04131644     iterations=    13 aa      1.13190        0.822868        0.399365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24249627     iterations=     7 aa    -0.126644       -0.499863         1.76299    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53025970     iterations=    21 aa     0.627280        0.976006        -2.45269    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22908603     iterations=    20 aa    -0.517042E-01    0.340657E-01     2.24802    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31345164     iterations=    13 aa     0.357999        0.461430       -0.143452    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70652912     iterations=    14 aa     -1.33886       -0.274268       -0.925200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30566205     iterations=    12 aa     0.540802        -1.42853       -0.963584    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31149935     iterations=    16 aa     -2.68840        0.503495        -1.05939    
guidesymopt> BEST orientation guidesym value     -20.73800969     for aa    -0.9063395577        -1.077906317        -2.460252516     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.7068399     RMS=    0.7273727417E-02
guidesymcheck> mean and sd:         0.4886927051        0.3510851259 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4745112216        0.3296690120 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79722 E=    -120.857852479567     steps=  163 RMS= 0.55995E-02 Markov E=    -121.706839899949     t=     4714.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79723 E=    -120.231346866036     steps=  102 RMS= 0.67678E-02 Markov E=    -121.706839899949     t=     4714.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79724 E=    -119.220958744428     steps=   81 RMS= 0.58408E-02 Markov E=    -121.706839899949     t=     4714.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79725 E=    -119.810998139885     steps=   76 RMS= 0.70031E-02 Markov E=    -121.706839899949     t=     4714.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79726 E=    -119.648293058798     steps=   97 RMS= 0.75267E-02 Markov E=    -121.706839899949     t=     4714.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79727 E=    -121.703763975372     steps=   61 RMS= 0.67512E-02 Markov E=    -121.706839899949     t=     4714.7
guidesymopt> initial guidesym value for identity orientation=    -20.26153634    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28868953    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56925154     iterations=     9 aa      2.40639        0.807746         1.10131    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29255763     iterations=     7 aa      1.56750        0.340236         1.32318    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53864740     iterations=    17 aa      1.43333        -1.70411       -0.691519    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81184743     iterations=    11 aa     -2.02311        -1.95287         1.55926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.44813236     iterations=    11 aa      1.65033        -1.33830        0.811979    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.63661877     iterations=    15 aa    -0.907483         2.01697       -0.989598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44813236     iterations=    11 aa     -1.43772        0.103107         2.19790    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74597335     iterations=    12 aa      1.09091        0.842519         2.36731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74373594     iterations=    13 aa      1.11470         1.94861        0.361316    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47129596     iterations=     9 aa     0.310835       -0.199327       -0.521535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05957949     iterations=     9 aa     -1.78004       -0.137092       -0.467672    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14469904     iterations=    12 aa      1.05911         1.04766        0.131595    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39746132     iterations=    15 aa      2.47530        -1.43242         1.13288    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74597335     iterations=    11 aa     0.687060         2.34600        -1.27779    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44813236     iterations=    14 aa    -0.898019        -1.92956       -0.824955    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.56925154     iterations=    11 aa    -0.728814        -2.39715        -1.05235    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74597335     iterations=    15 aa      1.07836       -0.119136         1.03546    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.63625207     iterations=    10 aa     -1.56002        -1.50113        0.242412    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47129596     iterations=    13 aa      1.02094         2.92691       -0.571891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74373594     iterations=    12 aa      1.16501         1.91444        0.332106    
guidesymopt> BEST orientation guidesym value     -20.81184743     for aa     -2.023107478        -1.952873677         1.559256995     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7037640     RMS=    0.6751170379E-02
guidesymcheck> mean and sd:         0.4812510066        0.3378276543 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4925818253        0.3467373611 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79728 E=    -120.148450397086     steps=  117 RMS= 0.75695E-02 Markov E=    -121.703763975372     t=     4714.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79729 E=    -120.194671493949     steps=  165 RMS= 0.65212E-02 Markov E=    -121.703763975372     t=     4714.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79730 E=    -121.126808839107     steps=   88 RMS= 0.47634E-02 Markov E=    -121.703763975372     t=     4714.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79731 E=    -121.742323382646     steps=   57 RMS= 0.67220E-02 Markov E=    -121.703763975372     t=     4715.0
guidesymopt> initial guidesym value for identity orientation=    -20.27404061    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.94480429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.88193291     iterations=    12 aa      2.36167       -0.199405E-01   -0.768998    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74909466     iterations=     8 aa      1.04474        0.699980E-01   -0.932211    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65914438     iterations=     8 aa      1.02657        0.706168         1.62290    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51734394     iterations=    13 aa     -1.87070        -1.48369        -1.37476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.65914438     iterations=    10 aa      1.11438        0.254229        0.960662    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.94480429     iterations=     8 aa      1.01812       -0.223213         1.05903    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.94480429     iterations=    18 aa      2.26072         1.75936        -1.53421    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36742723     iterations=     6 aa    -0.477582E-01    0.755317E-01     1.24337    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32856483     iterations=    13 aa     0.427251         2.69552        0.954948    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46021131     iterations=    12 aa    -0.158247        -2.01960        -1.64230    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.94480429     iterations=    15 aa    -0.480384         2.17159       -0.634452    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44888190     iterations=    17 aa     -2.75487       -0.185341       -0.627208    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65914438     iterations=    11 aa     -2.00211       -0.821445        0.850438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.74909466     iterations=     7 aa     -2.20203       -0.829433E-01   -0.623424    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30135637     iterations=     9 aa     0.289789         1.55321        0.159162    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62817356     iterations=     9 aa     0.530360        -1.18414         1.51223    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51734394     iterations=    15 aa     0.442884         1.10366        -1.20672    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74909466     iterations=    11 aa     0.871507        0.501884       -0.102014    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.74909466     iterations=    11 aa      1.08324       -0.208410        -1.39463    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47416289     iterations=    15 aa     0.534834       -0.125875        -2.21800    
guidesymopt> BEST orientation guidesym value     -20.94480429     for aa    -0.4803840978         2.171593471       -0.6344521351     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7423234     RMS=    0.6722045619E-02
guidesymcheck> mean and sd:         0.4700314997        0.3314674913 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4384522235        0.2740877074 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79732 E=    -121.298088171280     steps=  132 RMS= 0.76686E-02 Markov E=    -121.742323382646     t=     4715.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79733 E=    -120.273062380131     steps=   73 RMS= 0.71252E-02 Markov E=    -121.742323382646     t=     4715.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79734 E=    -120.745775341554     steps=   55 RMS= 0.47082E-02 Markov E=    -121.742323382646     t=     4715.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79735 E=    -121.741687943694     steps=   47 RMS= 0.69997E-02 Markov E=    -121.742323382646     t=     4715.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79736 E=    -121.368149144757     steps=   59 RMS= 0.67936E-02 Markov E=    -121.741687943694     t=     4715.2
guidesymopt> initial guidesym value for identity orientation=    -20.25075181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86119029    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86119029     iterations=    10 aa      1.10196        0.551441         2.22056    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34326706     iterations=     9 aa     -1.49762       -0.111439        0.927320    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.63978900     iterations=    11 aa    -0.657777        0.625769        0.280389E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.29500015     iterations=    13 aa      1.21424        -1.48003         1.14619    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.91789375     iterations=    15 aa    -0.970241E-01   -0.988019         1.39683    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21036881     iterations=     8 aa     -1.76575       -0.456515        -1.59261    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91789375     iterations=    23 aa      2.34171        0.661564E-01   -0.726007    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64299996     iterations=    19 aa      1.13741        0.121177         2.17572    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38955009     iterations=     8 aa     0.314923        0.263793       -0.298608    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55644234     iterations=     9 aa     0.721366         1.08748        -1.56773    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86119029     iterations=    14 aa      1.06074        0.135847E-01     1.42443    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29500015     iterations=     8 aa      2.07535       -0.776085         1.78182    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52897675     iterations=    10 aa    -0.542985        -1.02090       -0.973813E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42781817     iterations=    11 aa    -0.586477        0.917250        -1.28601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35796898     iterations=    26 aa      1.90751         1.61531       -0.363647    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52897675     iterations=     8 aa     0.667900         1.87215        0.118043    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63978900     iterations=    12 aa     0.696293         1.03746        -2.51743    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55644234     iterations=    12 aa     -1.19280        0.499491         1.51169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62967663     iterations=    13 aa     -1.51563        -1.51876        0.198953    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37575097     iterations=    11 aa      1.07873       -0.472192        -2.94417    
guidesymopt> BEST orientation guidesym value     -20.91789375     for aa    -0.9702405480E-01   -0.9880189678         1.396827791     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3681491     RMS=    0.6793591708E-02
guidesymcheck> mean and sd:         0.4224629374        0.3211623965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        2.0113800960        2.0113800960       -3.6289229077
guidesymcheck> mean and sd:         0.4152720191        0.2959697314 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.3043902798        1.4414076412       -3.2857677749
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79737 E=    -121.335551480610     steps=   89 RMS= 0.60789E-02 Markov E=    -121.368149144757     t=     4715.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79738 E=    -121.324678747960     steps=   76 RMS= 0.55310E-02 Markov E=    -121.368149144757     t=     4715.3
guidesymopt> initial guidesym value for identity orientation=    -20.20375210    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74667274    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.74667274     iterations=    13 aa      1.00249       -0.391412        0.649069    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32792881     iterations=    11 aa      1.02383        0.877257         1.78056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55582114     iterations=    12 aa     0.924688         1.07511        -1.56078    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.74667274     iterations=     8 aa     -1.08693         1.80489       -0.359784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42625128     iterations=    21 aa     0.859205       -0.452955         1.10994    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.72173092     iterations=    10 aa     -1.23215        -2.32721        -1.23828    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17471616     iterations=    10 aa    -0.189577        -1.38829         1.93575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26049114     iterations=     8 aa      1.84669        0.333635        -1.89156    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55582114     iterations=    18 aa      2.50490        0.595621         1.85536    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39155937     iterations=    18 aa     -2.27916         1.69455        0.991166    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.74667274     iterations=    12 aa     0.805073E-01     2.26669        -1.01421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55582114     iterations=    12 aa      1.33685        0.825442        -2.04957    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37936670     iterations=     6 aa     -1.65087         2.49526       -0.288343    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30759897     iterations=     7 aa    -0.861934E-01    0.469523         1.94557    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89771743     iterations=     7 aa    -0.291573       -0.289062        -1.88722    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.22316763     iterations=    14 aa      1.81065        0.280816        0.940999    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.72173092     iterations=    23 aa     -2.05096        -1.99386        -1.39303    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72173092     iterations=    15 aa      2.29942       -0.312593        0.656187    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39394948     iterations=    13 aa     -2.52535         1.23196       -0.495080E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32792881     iterations=    24 aa    -0.613895        -2.64950         1.74997    
guidesymopt> BEST orientation guidesym value     -20.74667274     for aa     0.8050727697E-01     2.266687674        -1.014209936     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3246787     RMS=    0.5530964098E-02
guidesymcheck> mean and sd:         0.4596865881        0.3572904787 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        2.4665578453        2.4665578453       -3.0264092104
guidesymcheck> mean and sd:         0.4814889658        0.3573980153 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      43        1.8630526290        4.3296104744       -3.0264092104
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79739 E=    -120.154292197803     steps=   96 RMS= 0.59208E-02 Markov E=    -121.324678747960     t=     4715.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79740 E=    -120.505163430166     steps=   79 RMS= 0.71330E-02 Markov E=    -121.324678747960     t=     4715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79741 E=    -120.641843549330     steps=   75 RMS= 0.76942E-02 Markov E=    -121.324678747960     t=     4715.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79742 E=    -119.726877243570     steps=   85 RMS= 0.62887E-02 Markov E=    -121.324678747960     t=     4715.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79743 E=    -119.580882605165     steps=  107 RMS= 0.73264E-02 Markov E=    -121.324678747960     t=     4715.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79744 E=    -119.851600280615     steps=   63 RMS= 0.75948E-02 Markov E=    -121.324678747960     t=     4715.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79745 E=    -121.386104247344     steps=   75 RMS= 0.41489E-02 Markov E=    -121.324678747960     t=     4715.7
guidesymopt> initial guidesym value for identity orientation=    -20.17144120    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88393507    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29917578     iterations=    11 aa     0.232234        0.481298E-01    0.161093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24472791     iterations=    13 aa     0.107298        0.416584         1.22104    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24372676     iterations=    12 aa      1.80866         1.59185         1.04875    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.88393507     iterations=    10 aa      1.11918         1.09527         2.62546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29170378     iterations=    24 aa     0.236956       -0.282166        -1.02993    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54306156     iterations=     7 aa    -0.590557        0.681039       -0.257188    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.52099542     iterations=    15 aa     0.969381        0.385703       -0.315693    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23722155     iterations=    11 aa     -1.55705        0.317930       -0.260099    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91314848     iterations=    13 aa    -0.573411       -0.743812        0.278828    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23120532     iterations=     6 aa     0.831554E-01     2.34711         1.42124    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20207665     iterations=     8 aa     0.114018         1.59933         1.28389    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31693486     iterations=     9 aa    -0.319414        -2.52726        0.894431    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44076225     iterations=    12 aa    -0.202365        -1.87568       -0.394087    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88393507     iterations=    16 aa     0.383424        -1.04386       -0.848450    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.41257879     iterations=     7 aa     0.304044        -1.07792       -0.258898    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44076225     iterations=    16 aa     0.196600E-01    -1.87412       -0.232248    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52099542     iterations=     8 aa     0.965772        -2.40365         1.45905    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91314848     iterations=    13 aa    -0.755997       -0.555781       -0.239792    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91314848     iterations=    18 aa    -0.767915E-01    -1.01611         1.34757    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44076225     iterations=    17 aa     -1.45651        0.452176         1.82874    
guidesymopt> BEST orientation guidesym value     -20.91314848     for aa    -0.5734110132       -0.7438122739        0.2788277307     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3861042     RMS=    0.4148938963E-02
guidesymcheck> mean and sd:         0.4237691490        0.2742021888 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4236573400        0.2856349473 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      52        1.2889562695        1.3727156301       -3.2254370470
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79746 E=    -120.838198330784     steps=   98 RMS= 0.68460E-02 Markov E=    -121.386104247344     t=     4715.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79747 E=    -121.459419341368     steps=   67 RMS= 0.68155E-02 Markov E=    -121.386104247344     t=     4715.8
guidesymopt> initial guidesym value for identity orientation=    -20.02704072    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70942057    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14693580     iterations=    13 aa      1.43433        0.598843        0.323206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.55436590     iterations=     9 aa      2.06083       -0.915462        0.258550    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.92481149     iterations=     7 aa     0.952875         2.12152         1.46330    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93977205     iterations=    19 aa      2.28677        0.224555       -0.758337    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.93977205     iterations=    10 aa     -1.06357        0.420914E-01    -1.52069    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.70942057     iterations=    18 aa     0.924275         1.49772         2.96039    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34560859     iterations=     9 aa     0.146440       -0.242188        -1.72850    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11615891     iterations=    10 aa    -0.194609E-01    -1.87607         1.23893    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20399745     iterations=     7 aa     -2.52857       -0.623138       -0.811015    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47587863     iterations=     6 aa      1.08121        0.314541       -0.563133    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.55436590     iterations=     9 aa     0.704545        -2.21502       -0.638034    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93977205     iterations=    10 aa      1.94662         1.04208       -0.336333    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50388103     iterations=     7 aa      1.43985        0.789747        -2.07898    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.70942057     iterations=     9 aa      1.19134        0.275428         1.70585    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34560859     iterations=    13 aa      1.51411         2.82022       -0.378087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11615891     iterations=     7 aa      1.39078        -1.45627        -2.29788    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70942057     iterations=     9 aa     0.691279       -0.806352       -0.241891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16311682     iterations=    14 aa     -1.92182        0.989216        0.820384    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.50388103     iterations=     8 aa     0.317309         1.28770       -0.740426    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55436590     iterations=     7 aa    -0.851818        0.324854        0.546532    
guidesymopt> BEST orientation guidesym value     -20.93977205     for aa      1.946616983         1.042083196       -0.3363325992     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4594193     RMS=    0.6815477137E-02
guidesymcheck> mean and sd:         0.4281356058        0.3319125846 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.6405141385        1.6405141385       -3.6465820436
guidesymcheck> mean and sd:         0.4237320918        0.3038786346 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79748 E=    -120.341602544417     steps=  115 RMS= 0.71327E-02 Markov E=    -121.459419341368     t=     4715.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79749 E=    -119.436969360399     steps=  100 RMS= 0.72822E-02 Markov E=    -121.459419341368     t=     4716.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79750 E=    -121.383771190785     steps=  131 RMS= 0.66864E-02 Markov E=    -121.459419341368     t=     4716.1
guidesymopt> initial guidesym value for identity orientation=    -20.06096260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.58233014    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.03296471     iterations=    12 aa    -0.711932        -1.71453         1.08821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11126329     iterations=    13 aa     0.420278         1.36541        -1.35268    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56806618     iterations=     9 aa      2.32844       -0.111399        0.680903    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.58233014     iterations=    12 aa     0.787009       -0.636350        0.779233E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39105715     iterations=     6 aa     -1.89535        0.121677         2.22321    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68846956     iterations=    13 aa     -1.30503        -1.59420        0.301369    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53984287     iterations=    14 aa     0.321822       -0.185852E-01    0.519747    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46944128     iterations=    25 aa      1.15105       -0.259829E-01     1.57198    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53930061     iterations=    14 aa      1.03976         1.72834        0.108869    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56806618     iterations=    11 aa    -0.671068        -2.45099        -1.12398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32404144     iterations=    13 aa    -0.904706        0.475031       -0.260107    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31426506     iterations=    19 aa     -1.72321        0.450908        0.439497    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58233014     iterations=     9 aa     0.980878       -0.334888        0.717530    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39105715     iterations=    18 aa      1.65755        0.654663        -2.01492    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63091087     iterations=    11 aa      1.12490        -2.94501        -1.47517    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.70365501     iterations=    19 aa     -1.26886         2.70135        -1.46909    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20570593     iterations=    14 aa      1.25859        0.652434        -1.51730    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53195510     iterations=     9 aa     0.847537        -1.14189         2.01345    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53930061     iterations=    11 aa      2.29071       -0.466461        -1.34379    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39105715     iterations=    16 aa      1.15099         1.07878        -1.45708    
guidesymopt> BEST orientation guidesym value     -20.70365501     for aa     -1.268863666         2.701354233        -1.469085620     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3837712     RMS=    0.6686397869E-02
guidesymcheck> mean and sd:         0.4159698497        0.2518247001 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4460434567        0.3079587207 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5503837001        1.9924371174       -3.6011149614
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79751 E=    -120.821625470896     steps=   83 RMS= 0.52518E-02 Markov E=    -121.383771190785     t=     4716.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79752 E=    -121.371249788451     steps=   86 RMS= 0.76266E-02 Markov E=    -121.383771190785     t=     4716.2
guidesymopt> initial guidesym value for identity orientation=    -20.25257363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30623198    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69858878     iterations=     8 aa    -0.870296         1.12952         2.86961    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56787757     iterations=    10 aa      1.11352       -0.829797        -2.19617    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30623198     iterations=    12 aa     0.665453E-01    0.914883E-01    -2.87054    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85419138     iterations=    19 aa     0.370257       -0.970739       -0.519443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52076456     iterations=    12 aa     -2.67872       -0.612436       -0.347482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52076456     iterations=     9 aa     0.504063       -0.120654E-01    -1.64280    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.85419138     iterations=    16 aa     -2.34841       -0.950599         1.37711    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69858878     iterations=     7 aa     -2.32694        0.247878       -0.772861    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41935381     iterations=    10 aa    -0.522568         1.91565        -1.97972    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85419138     iterations=    15 aa      1.43979         2.04937        -1.34412    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69858878     iterations=    10 aa     -1.98544         1.75193        -1.28139    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21708348     iterations=    25 aa     0.717803       -0.331109         2.65546    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22255112     iterations=     9 aa      1.04136        0.285962        -1.77907    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.96233473     iterations=     9 aa      2.14315        0.686194       -0.470714    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.96233473     iterations=    14 aa    -0.605335E-01    -1.02403         1.42358    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67770350     iterations=    11 aa     0.254776E-01    -2.30716       -0.792444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23237248     iterations=     6 aa    -0.478270        -2.61039        0.992690    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69858878     iterations=     8 aa     -1.82286        -1.26675       -0.155893E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30623198     iterations=    12 aa     0.206002         3.18372        0.953985E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85419138     iterations=    23 aa    -0.300327        -1.12985        -1.63824    
guidesymopt> BEST orientation guidesym value     -20.96233473     for aa      2.143145456        0.6861940710       -0.4707142607     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.3712498     RMS=    0.7626553563E-02
guidesymcheck> mean and sd:         0.4029428241        0.2757838763 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4266639272        0.3032004844 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.5505734306        1.6495431082       -3.5998279968
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79753 E=    -121.242970936894     steps=   97 RMS= 0.71811E-02 Markov E=    -121.371249788451     t=     4716.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79754 E=    -121.331526949648     steps=   86 RMS= 0.73131E-02 Markov E=    -121.371249788451     t=     4716.4
guidesymopt> initial guidesym value for identity orientation=    -19.93056598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93112714    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10664993     iterations=    14 aa      1.23336        -1.16416        -1.25220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24560746     iterations=     9 aa    -0.235731         1.42180        -1.17264    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.93112714     iterations=    12 aa      2.06864        -1.73684        -1.35299    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24560746     iterations=     9 aa    -0.225271         1.42582        -1.18504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.52464803     iterations=     8 aa    -0.826606        0.615867       -0.864325E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43371204     iterations=    15 aa     0.702966        0.772374       -0.723721    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43815529     iterations=     7 aa     -1.85410        -1.24196       -0.184481E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07712817     iterations=    17 aa     0.917063       -0.721464       -0.747811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18931708     iterations=     8 aa     0.986938        -1.10073         1.11466    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.93112714     iterations=    15 aa      2.35934       -0.547010        -1.00713    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43371204     iterations=    10 aa      1.49475        -1.84142         1.13103    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88665193     iterations=    10 aa    -0.713722         1.81605         2.25956    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.91961501     iterations=     7 aa      1.48865        0.436504         1.52027    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37458727     iterations=    10 aa     0.297359       -0.183977       -0.522235    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18931708     iterations=    10 aa     0.769521E-01     1.75825       -0.145390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60849233     iterations=    12 aa      1.20556         2.13871        -1.23974    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37458727     iterations=    16 aa     0.241371       -0.272380        -1.09924    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60849233     iterations=     9 aa     0.722661         2.23553        -1.05865    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12429707     iterations=    10 aa    -0.318121         1.57240        -1.47771    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52464803     iterations=    24 aa      1.97164       -0.783601        0.255766    
guidesymopt> BEST orientation guidesym value     -20.93112714     for aa      1.627441750         1.488692166        0.2811284206E-02 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3315269     RMS=    0.7313117237E-02
guidesymcheck> mean and sd:         0.4188071663        0.3232758415 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4309393113        0.3487727031 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4955569725        1.7728139699       -3.5881106439
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79755 E=    -120.621489476796     steps=   82 RMS= 0.65867E-02 Markov E=    -121.331526949648     t=     4716.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79756 E=    -120.321848551403     steps=  102 RMS= 0.77249E-02 Markov E=    -121.331526949648     t=     4716.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79757 E=    -119.940775806704     steps=  105 RMS= 0.69118E-02 Markov E=    -121.331526949648     t=     4716.6
guidesymopt> initial guidesym value for identity orientation=    -20.45244872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.77949554    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.34151830     iterations=     8 aa      1.36910       -0.581317         1.80122    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.15256546     iterations=     8 aa     -1.84498        -1.10038        -1.90325    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15256546     iterations=     7 aa     -1.60746        0.467720         1.50867    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.26762804     iterations=    10 aa     -1.09288         2.16211        -2.04556    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72377078     iterations=     7 aa    -0.872665       -0.437776         2.33840    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.78283093     iterations=     8 aa    -0.957800        0.107657         1.07127    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55857657     iterations=    10 aa      1.15424       -0.598519       -0.291726    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05276829     iterations=    11 aa    -0.869579       -0.400911       -0.652473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.44979326     iterations=     7 aa    -0.417819        0.570001         2.27068    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.84896675     iterations=    13 aa     -1.11550       -0.712598        -2.52893    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05276829     iterations=    13 aa    -0.221590       -0.961312         1.03170    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45376504     iterations=     7 aa    -0.657845        -3.06133       -0.474794E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94885025     iterations=    12 aa      1.62900        -2.33343         1.40343    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.05276829     iterations=    13 aa    -0.156329       -0.987309         1.15887    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94885025     iterations=    15 aa     -1.26742         2.63144        -1.43005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35682111     iterations=    10 aa     -1.40136         1.07526        -2.12679    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05276829     iterations=    14 aa     0.107432        -1.05944         1.62692    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10894870     iterations=     9 aa      1.53402        0.114430        -1.42875    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.21161760     iterations=     6 aa     0.613506        -1.42649        -2.19130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15256546     iterations=     5 aa     0.663419E-01    -1.68902       -0.445066    
guidesymopt> BEST orientation guidesym value     -21.05276829     for aa    -0.2215902273       -0.9613124636         1.031703731     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.9407758     RMS=    0.6911770221E-02
guidesymcheck> mean and sd:         0.4156450595        0.3127291997 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3912924380        0.2814230409 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.5080862772        2.6024991161       -2.7446779965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79758 E=    -120.705384747731     steps=  132 RMS= 0.57347E-02 Markov E=    -119.940775806704     t=     4716.7
guidesymopt> initial guidesym value for identity orientation=    -20.17000021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68461497    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68667313     iterations=    20 aa     0.201844        -2.31285       -0.787813    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.68461497     iterations=    12 aa     0.423780         2.45648       -0.936691    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33385523     iterations=    12 aa      1.43997         1.44455        0.498068    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51193521     iterations=    11 aa     -1.90509         1.62631        -1.39051    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41885321     iterations=     8 aa      1.82479         1.52589       -0.422624    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.68667313     iterations=    10 aa      1.64939        -1.45598        0.346154E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39403469     iterations=    10 aa     -2.19390        -1.08949       -0.772950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.67639512     iterations=    17 aa    -0.436963        -1.21834        -2.18624    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67639512     iterations=    10 aa      1.05783        0.924227         2.48851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23900024     iterations=    20 aa     -1.47368        0.226060        0.652249    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.68667313     iterations=    10 aa      2.29928         1.05945         1.19444    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.68667313     iterations=    10 aa    -0.656124        0.675978       -0.854524E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50706736     iterations=     8 aa      1.03461       -0.708774        -2.20569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41885321     iterations=     9 aa     -1.71307         1.99714         1.02030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.20753386     iterations=     8 aa    -0.535201        -1.78939         1.19077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35582890     iterations=    11 aa    -0.436337        0.549533         2.68761    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67639512     iterations=    10 aa      1.12413        0.177741         1.53068    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.94375301     iterations=    19 aa     0.592545E-01     2.27016        0.816664    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47378016     iterations=     9 aa     -1.03464         1.97095         1.08419    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39403469     iterations=     5 aa     -1.90307        -1.44664       -0.602102    
guidesymopt> BEST orientation guidesym value     -20.94375301     for aa     0.5925454810E-01     2.270163200        0.8166642373     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7053847     RMS=    0.5734667557E-02
guidesymcheck> mean and sd:         0.4370466850        0.3290294101 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4407492032        0.3153937089 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79759 E=    -119.953599486052     steps=   96 RMS= 0.67001E-02 Markov E=    -120.705384747731     t=     4716.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79760 E=    -119.806125717136     steps=   93 RMS= 0.56455E-02 Markov E=    -120.705384747731     t=     4716.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79761 E=    -119.439390420116     steps=  100 RMS= 0.76988E-02 Markov E=    -120.705384747731     t=     4716.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79762 E=    -120.651748917928     steps=   98 RMS= 0.60609E-02 Markov E=    -120.705384747731     t=     4716.9
guidesymopt> initial guidesym value for identity orientation=    -20.36350096    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72642159    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.51937410     iterations=    19 aa    -0.897949       -0.380127       -0.746514    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16007983     iterations=    10 aa     -1.13310         1.53131        0.373677    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.53038618     iterations=     9 aa     0.342178         1.28285        -2.42126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64076790     iterations=    14 aa      2.35228        0.913500         1.13382    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50137835     iterations=    19 aa      1.12949       -0.321420        -1.96817    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.51937410     iterations=    16 aa     -1.87372         2.01198         1.41230    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15141829     iterations=    11 aa     0.393258         1.38743       -0.809721E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53038618     iterations=    14 aa    -0.635491        -1.38418         2.84064    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50137835     iterations=    30 aa     -1.63780         2.49068        -1.53323    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43555295     iterations=     8 aa     -1.80486        0.664028        0.305027E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37116421     iterations=    11 aa    -0.825480E-02    0.218079E-01    -1.69529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.31316114     iterations=     8 aa     -1.83771        0.639104        0.442260    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39179007     iterations=     8 aa      1.27780        -1.11441        -1.05569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.31316114     iterations=     7 aa    -0.170316        -1.42323        -1.74999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.24986289     iterations=    11 aa     0.282611        -1.29067        0.218646    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53038618     iterations=     7 aa     0.808297        -2.13415       -0.816977    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03760697     iterations=     9 aa     -2.42504         1.70803        0.411372    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53038618     iterations=     6 aa      1.75268        -1.26790       -0.172645    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29034501     iterations=    15 aa    -0.823178       -0.120210         2.68861    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42141084     iterations=     7 aa     0.985053        -1.24550         1.19102    
guidesymopt> BEST orientation guidesym value     -21.51937410     for aa    -0.8979486981       -0.3801268601       -0.7465136053     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6517489     RMS=    0.6060913621E-02
guidesymcheck> mean and sd:         0.3587817649        0.3717365222 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.7951169417        1.7951169417       -3.7211047385
guidesymcheck> mean and sd:         0.3629597095        0.3790310621 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5430101165        2.1475860348       -3.7395036551
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79763 E=    -120.088840712404     steps=   80 RMS= 0.72353E-02 Markov E=    -120.651748917928     t=     4717.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79764 E=    -119.998810678918     steps=  109 RMS= 0.72129E-02 Markov E=    -120.651748917928     t=     4717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79765 E=    -120.283843936374     steps=   83 RMS= 0.79851E-02 Markov E=    -120.651748917928     t=     4717.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79766 E=    -119.642859188510     steps=  122 RMS= 0.69676E-02 Markov E=    -120.651748917928     t=     4717.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79767 E=    -119.925724819771     steps=   93 RMS= 0.58605E-02 Markov E=    -120.651748917928     t=     4717.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79768 E=    -120.663903847433     steps=  132 RMS= 0.67047E-02 Markov E=    -120.651748917928     t=     4717.3
guidesymopt> initial guidesym value for identity orientation=    -20.33706493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48903593    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.79203861     iterations=     6 aa     0.849042       -0.417023        0.688818    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79203861     iterations=    12 aa      1.06236         2.30602        -1.16838    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33005713     iterations=     8 aa     0.904967       -0.833518       -0.690832    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51047756     iterations=    13 aa     0.209829        0.513188        0.641323    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.41223702     iterations=    12 aa     0.165911        -1.08241         1.71704    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48683617     iterations=    20 aa     -2.25504         1.11373        -1.77283    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48903593     iterations=    11 aa      2.42423         1.96511        0.152822    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75824800     iterations=    16 aa    -0.759949E-01    -2.28277        0.806891    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.80325551     iterations=     9 aa     0.476363        -2.22786       -0.620431    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16993375     iterations=    10 aa     0.981854        -1.28671       -0.484336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75824800     iterations=    19 aa     -2.35611        0.460412        -1.07990    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.41223702     iterations=    24 aa    -0.664827       -0.679767        0.239533E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34728923     iterations=    11 aa      1.43777         1.38890        0.728625    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.80325551     iterations=    12 aa    -0.520819        0.785077       -0.358008    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.41223702     iterations=    15 aa     -1.05797        0.406928E-01    -1.50654    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51047756     iterations=    17 aa    -0.483928        0.594943         2.70602    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.41223702     iterations=    19 aa     0.346667        -1.09963         1.98856    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.35228763     iterations=    10 aa     0.317611       -0.108690       -0.222161    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27421404     iterations=     9 aa    -0.783445E-01    0.673815        -1.96103    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33005713     iterations=     6 aa     0.412014        -1.30196        -1.57905    
guidesymopt> BEST orientation guidesym value     -21.41223702     for aa    -0.6648271276       -0.6797670218        0.2395328309E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6639038     RMS=    0.6704686054E-02
guidesymcheck> mean and sd:         0.3814048628        0.4208993864 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      46        1.7852877562        1.7852877562       -3.2851579920
      44        1.9135812956        1.9135812956       -2.9342592292
guidesymcheck> suggest replacing atom       44 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79769 E=     -120.3881955263 steps=   73 RMS= 0.75598E-02                               t=     4717.4
guidesymcheck> suggest replacing atom       46 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79770 E=     -120.7317286436 steps=   93 RMS= 0.76087E-02                               t=     4717.4
guidesymcheck> mean and sd:         0.3512189328        0.3418295641 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       7        1.6160430979        1.7925483001       -3.8802403827
guidesymcheck> new minimum improves the energy from     -120.6639038     to     -120.7317286    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79771 E=    -120.298025748385     steps=   72 RMS= 0.63398E-02 Markov E=    -120.731728643577     t=     4717.5
guidesymopt> initial guidesym value for identity orientation=    -20.60558141    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00750153    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.70614820     iterations=    14 aa      2.64690         1.67381        0.126005    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.94887794     iterations=    10 aa    -0.337654         1.12602         1.89566    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.00084181     iterations=    17 aa     0.504369         2.41913       -0.931696    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59272246     iterations=     7 aa     -1.40611         1.28015       -0.230983E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43129631     iterations=     9 aa     0.233934       -0.166565       -0.743124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65026842     iterations=     9 aa     -1.48137        0.615019       -0.526335    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.70614820     iterations=     6 aa     0.875220E-01    0.815953E-01    -2.94817    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69661389     iterations=    18 aa      1.10078       -0.106252        -2.45757    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.94887794     iterations=    15 aa     0.382630        0.931410        0.672110    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43780189     iterations=    10 aa     0.339462       -0.165351        0.445244    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.51752908     iterations=    12 aa    -0.612284E-01    -1.02736         1.38307    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00750153     iterations=    11 aa    -0.987303        0.172636         1.17007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.00084181     iterations=    12 aa     -1.42706         1.76634       -0.618749E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45235584     iterations=     9 aa      1.38043       -0.764434        0.169005    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39555736     iterations=    13 aa     -1.62058       -0.709609       -0.158390    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54868960     iterations=     6 aa     -1.61042        0.500445         1.67941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00084181     iterations=    20 aa      1.01692        0.681152         2.59987    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68317922     iterations=    13 aa     0.290697        0.228878       -0.348348    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.33962648     iterations=     9 aa     0.541845        0.896086         1.51725    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.69661389     iterations=    14 aa     -2.55189       -0.376551       -0.995514    
guidesymopt> BEST orientation guidesym value     -21.51752908     for aa    -0.6122840736E-01    -1.027355714         1.383073602     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2980257     RMS=    0.6339811072E-02
guidesymcheck> mean and sd:         0.3851287691        0.3338216768 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.4448153674        1.4448153674       -3.2814764042
guidesymcheck> mean and sd:         0.3787618426        0.3897895199 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        2.6307416818        3.2083267338       -3.7578234272
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79772 E=    -120.030014291453     steps=  175 RMS= 0.71170E-02 Markov E=    -120.298025748385     t=     4717.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79773 E=    -119.841044615424     steps=   98 RMS= 0.72165E-02 Markov E=    -120.298025748385     t=     4717.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79774 E=    -118.773727049061     steps=  156 RMS= 0.73535E-02 Markov E=    -120.298025748385     t=     4717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79775 E=    -119.378645470704     steps=   83 RMS= 0.62394E-02 Markov E=    -120.298025748385     t=     4717.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79776 E=    -119.970881293115     steps=   93 RMS= 0.75244E-02 Markov E=    -120.298025748385     t=     4717.8
guidesymopt> initial guidesym value for identity orientation=    -20.32116130    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74561006    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.65752826     iterations=    15 aa     0.345252        0.978512        0.793829    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.11097447     iterations=    13 aa    -0.952579       -0.208555        -1.03312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76007388     iterations=    10 aa     0.671892       -0.699843       -0.933930E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61207492     iterations=    16 aa     0.375475        0.505674        0.107116    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.76007388     iterations=    22 aa    -0.880206         2.02631       -0.459636    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65752826     iterations=    13 aa     0.231306         1.03129         1.00857    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44165055     iterations=    11 aa    -0.707888         2.95346        0.144129    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64589135     iterations=     8 aa      2.08744        -1.95663         1.61884    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.64589135     iterations=    12 aa     -2.14523         1.13530        -1.27132    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33249774     iterations=    13 aa     -1.36314       -0.199785         2.44692    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76007388     iterations=    20 aa     -1.51157         1.56014       -0.528273E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76007388     iterations=    14 aa      1.10766        0.338272         1.90844    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.65752826     iterations=    10 aa     0.533460        0.863675        0.404034    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.11097447     iterations=    11 aa     0.816527         2.10111        0.465898    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23105268     iterations=     8 aa     0.376686        -2.26738         2.07108    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33249774     iterations=     8 aa     0.607606        0.972157        -1.61789    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07972353     iterations=    10 aa      1.17868         1.67367        0.755941    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76007388     iterations=    11 aa     -2.32713       -0.700546         1.10899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07972353     iterations=     7 aa     0.394085        -1.58628         2.43367    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74561006     iterations=    14 aa    -0.281376        -2.36504       -0.894848    
guidesymopt> BEST orientation guidesym value     -21.11097447     for aa    -0.9525786216       -0.2085554333        -1.033120584     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9708813     RMS=    0.7524364753E-02
guidesymcheck> mean and sd:         0.4105839575        0.3276250363 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        1.6152212273        1.6152212273       -3.8181340727
guidesymcheck> mean and sd:         0.4159702689        0.3428025684 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79777 E=    -120.709243963498     steps=  139 RMS= 0.65627E-02 Markov E=    -119.970881293115     t=     4718.0
guidesymopt> initial guidesym value for identity orientation=    -20.44702362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97976018    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.97976018     iterations=    10 aa     0.915568       -0.209073         1.09719    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.51087150     iterations=    27 aa    -0.629271         2.36452         1.15696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.62570858     iterations=    14 aa     -2.68257       -0.440980       -0.265088    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.92984747     iterations=    14 aa      1.48157        -1.56225       -0.126608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97976018     iterations=     8 aa    -0.909275       -0.947521        -2.75539    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62570858     iterations=    10 aa     -2.42783        -1.16303       -0.944724E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.97976018     iterations=    10 aa    -0.395136         2.29604       -0.613459    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53816639     iterations=     7 aa     -1.60879       -0.353161E-01   -0.331616E-02
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86716395     iterations=    19 aa     -2.32650        0.301840       -0.960581    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.51087150     iterations=    14 aa     0.500867         2.19183        0.684483    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.51087150     iterations=    15 aa      1.34810         1.69953        0.187298    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87518102     iterations=    17 aa      2.42014        0.545141E-01    0.883891    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62720670     iterations=    13 aa    -0.103951         1.63326        0.186710    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87518102     iterations=    13 aa     -1.01464       -0.530166E-01     1.66261    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86716395     iterations=    15 aa    -0.430919         1.14417         2.12833    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37274932     iterations=    10 aa     0.250152       -0.621604        0.229452    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62720670     iterations=    14 aa      1.49559         1.04363        -1.34549    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.92984747     iterations=    13 aa    -0.564382        0.828569       -0.494491    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47862798     iterations=     8 aa     0.134429        0.592593       -0.984764    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62308761     iterations=     6 aa     -2.11903        -2.29646       -0.125407    
guidesymopt> BEST orientation guidesym value     -21.51087150     for aa     0.5008668692         2.191830782        0.6844825433     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.7092440     RMS=    0.6562725408E-02
guidesymcheck> mean and sd:         0.3611104991        0.3135024965 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.4908768047        1.4908768047       -3.6003067823
      20        1.5393699343        1.5393699343       -3.7648460265
guidesymcheck> suggest replacing atom       20 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79778 E=     -120.7104395320 steps=   93 RMS= 0.76486E-02                               t=     4718.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79779 E=     -120.4189420506 steps=  118 RMS= 0.60987E-02                               t=     4718.1
guidesymcheck> mean and sd:         0.3433742287        0.2627940692 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.2264460637        2.7658159980       -3.7485460430
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79780 E=    -120.404123975119     steps=   86 RMS= 0.53924E-02 Markov E=    -120.709243963498     t=     4718.2
guidesymopt> initial guidesym value for identity orientation=    -20.42394897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81585060    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.81585060     iterations=    25 aa     -1.03484        0.474237E-01    -2.30200    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42477693     iterations=    11 aa     -2.28261        0.487229        -1.57565    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.58397676     iterations=     9 aa     -1.09579         1.30845        -1.32530    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.44090857     iterations=     9 aa      1.00994         1.97636        0.374625    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.02050741     iterations=    10 aa     0.264291         1.05080        -1.96030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.85193482     iterations=    14 aa      1.12773       -0.846383        -2.55418    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66163090     iterations=     7 aa      1.51367        0.369105        -2.82296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.02050741     iterations=    11 aa    -0.955334        0.108277         1.18527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.02050741     iterations=    11 aa    -0.972226        0.528538E-01     1.29283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.66163090     iterations=    17 aa      1.52304        -1.57032        0.560833    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43587026     iterations=    16 aa     -1.44146        -1.09964        0.168099    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.44090857     iterations=    14 aa    -0.991081       -0.158708        -1.11204    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66163090     iterations=    12 aa     0.147906        -2.13957       -0.255049    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54552525     iterations=    16 aa     0.111160        0.605219E-01    -2.85520    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54552525     iterations=     8 aa    -0.437005E-01    0.764934E-01    0.324589    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.44090857     iterations=    14 aa      2.30338        -1.03960        -1.20132    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85193482     iterations=    13 aa      1.04587        0.192661        -1.12375    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.27692145     iterations=    10 aa    -0.435215        -2.26385         1.44682    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.44090857     iterations=    13 aa      2.16342        0.610736       -0.540125    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.05144487     iterations=    12 aa    -0.196823E-02     2.31257       -0.865837    
guidesymopt> BEST orientation guidesym value     -21.44090857     for aa      1.009940054         1.976356974        0.3746248035     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.4041240     RMS=    0.5392359491E-02
guidesymcheck> mean and sd:         0.3782153952        0.3599345611 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8451887004        1.8451887004       -3.4916042202
guidesymcheck> mean and sd:         0.3769488694        0.3290015012 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79781 E=    -120.049531547845     steps=   84 RMS= 0.79998E-02 Markov E=    -120.404123975119     t=     4718.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79782 E=    -119.344562923895     steps=   86 RMS= 0.68550E-02 Markov E=    -120.404123975119     t=     4718.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79783 E=    -119.635416292948     steps=   69 RMS= 0.79078E-02 Markov E=    -120.404123975119     t=     4718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79784 E=    -120.120184364937     steps=  106 RMS= 0.79496E-02 Markov E=    -120.404123975119     t=     4718.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79785 E=    -120.233755089561     steps=  139 RMS= 0.54975E-02 Markov E=    -120.404123975119     t=     4718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79786 E=    -119.296016936563     steps=   71 RMS= 0.71527E-02 Markov E=    -120.404123975119     t=     4718.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79787 E=    -119.356472348078     steps=  140 RMS= 0.73245E-02 Markov E=    -120.404123975119     t=     4718.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79788 E=    -119.323289593309     steps=  128 RMS= 0.66996E-02 Markov E=    -120.404123975119     t=     4718.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79789 E=    -120.565406173446     steps=   85 RMS= 0.66642E-02 Markov E=    -120.404123975119     t=     4718.7
guidesymopt> initial guidesym value for identity orientation=    -20.70084899    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10572287    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62173729     iterations=    10 aa     0.500726        0.130349       -0.851041    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46486333     iterations=     7 aa      1.50665        0.292141        -1.96080    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.45521305     iterations=    10 aa     -1.64585         2.14816         1.37805    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81581422     iterations=    11 aa    -0.742850        0.686692       -0.465329    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.45521305     iterations=     9 aa    -0.661518         2.37401         1.11045    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30506930     iterations=    23 aa      2.53847        0.550808        -1.65989    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.38343538     iterations=     9 aa     -1.00719         1.48713        0.959813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46486333     iterations=    14 aa      1.91715        -1.21312         1.53270    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.62173729     iterations=    11 aa     -2.72692        0.432341       -0.529850    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90170053     iterations=     9 aa     0.475088       -0.774379         1.66669    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.76995682     iterations=    11 aa    -0.685561E-01    0.261196E-01     1.08623    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.76995682     iterations=    10 aa    -0.698466E-02    0.733822E-01    -1.13659    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81581422     iterations=    19 aa     0.834535E-02     1.20952        -1.95551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.10572287     iterations=    18 aa      2.26958       -0.485048        0.554185    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46630376     iterations=    11 aa      1.13237       -0.628641        -1.23156    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.33086284     iterations=    10 aa     0.620134       -0.778054       -0.252326    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.45521305     iterations=    19 aa     -1.05760        0.771052        -2.51558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.38343538     iterations=     8 aa      1.37655         1.22458        -1.14765    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.45521305     iterations=     9 aa      1.72094         1.36474       -0.110508    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63596596     iterations=    12 aa    -0.400556E-01    0.770819        -1.97954    
guidesymopt> BEST orientation guidesym value     -21.45521305     for aa    -0.6615184209         2.374009898         1.110445208     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5654062     RMS=    0.6664242667E-02
guidesymcheck> mean and sd:         0.3747677698        0.2894740341 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3760337245        0.2770365923 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79790 E=    -119.351621019463     steps=   90 RMS= 0.74598E-02 Markov E=    -120.565406173446     t=     4718.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79791 E=    -120.564637790525     steps=   59 RMS= 0.65658E-02 Markov E=    -120.565406173446     t=     4718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79792 E=    -119.751599809571     steps=   75 RMS= 0.76549E-02 Markov E=    -120.564637790525     t=     4718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79793 E=    -119.947860719033     steps=   63 RMS= 0.75274E-02 Markov E=    -120.564637790525     t=     4718.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79794 E=    -120.493879707004     steps=  133 RMS= 0.60940E-02 Markov E=    -120.564637790525     t=     4719.0
guidesymopt> initial guidesym value for identity orientation=    -20.83795541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20419664    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.78457996     iterations=    15 aa    -0.169603        0.860718        -1.93072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.89535481     iterations=    11 aa      1.24593        -1.31135        -1.27036    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.40847121     iterations=    11 aa      1.36756        0.560976       -0.225438    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.20419664     iterations=    14 aa      1.72635         2.07177        -1.46392    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95477337     iterations=     8 aa      2.18448       -0.267082        0.453046    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.62738143     iterations=    10 aa      2.02231        -1.91867         1.47660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.89535481     iterations=     5 aa      1.51972       -0.754321       -0.761765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.78100367     iterations=    17 aa    -0.847613        -2.26896        0.579683    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.91823401     iterations=    13 aa    -0.136589E-01    0.491297E-01    -1.26756    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.48426615     iterations=    10 aa      1.86682         1.14161       -0.236208    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.48426615     iterations=    13 aa      1.71677         1.34417       -0.105404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45638179     iterations=    10 aa    -0.605863        -2.15710        -2.35275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38794781     iterations=    13 aa     0.132807        0.556114       -0.939453    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39565119     iterations=     9 aa     -1.47208         1.77518        -1.24240    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.89535481     iterations=    11 aa     0.134850         2.19609         2.04164    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78100367     iterations=    13 aa      1.19215        -2.51334         1.15652    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39565119     iterations=    14 aa     0.800899        -1.08086        -1.95114    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.95477337     iterations=    10 aa     -1.01831       -0.518164         1.79794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35982785     iterations=     6 aa      2.44726         1.31244       -0.321430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.95477337     iterations=    12 aa    -0.961014       -0.767938         2.15246    
guidesymopt> BEST orientation guidesym value     -21.48426615     for aa      1.866820716         1.141612341       -0.2362078117     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4938797     RMS=    0.6093957664E-02
guidesymcheck> mean and sd:         0.3608233045        0.2759785553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.2869597710        1.2869597710       -3.8701885970
guidesymcheck> mean and sd:         0.3565649927        0.2657927163 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.2770887431        2.2947537691       -3.4818643400
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79795 E=    -120.562667882029     steps=   85 RMS= 0.65502E-02 Markov E=    -120.493879707004     t=     4719.1
guidesymopt> initial guidesym value for identity orientation=    -20.80655162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85753353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.45983111     iterations=     7 aa      1.40242        0.376964        -2.69042    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31881304     iterations=    11 aa     -2.33879        0.662242         1.18058    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.85753353     iterations=    10 aa     -2.99025        -1.06887       -0.621637E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31881304     iterations=     7 aa    -0.253749         2.12924       -0.910051E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.85753353     iterations=     7 aa    -0.523172E-01    0.940776E-02    0.652301    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85753353     iterations=     7 aa    -0.475771E-01    0.216476E-01    0.154247    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.80825282     iterations=     9 aa     -1.15585        -2.06080        0.526892    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.07960856     iterations=    14 aa     -1.24430         1.07506        -1.18141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40965210     iterations=     8 aa     0.909472         2.85109       -0.579499    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.60027062     iterations=     7 aa      1.23905       -0.115214       -0.453648    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.07960856     iterations=    12 aa      1.47808       -0.814557       -0.827636    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85389494     iterations=    13 aa     -1.00729       -0.233616         1.58163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80825282     iterations=    23 aa     -2.19672       -0.724312       -0.222418    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69737815     iterations=    17 aa      1.17241       -0.445338       -0.177787    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.07960856     iterations=    13 aa    -0.861808         1.59179        -1.70932    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.73854039     iterations=    16 aa    -0.874481       -0.439944       -0.552208    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.08092464     iterations=    11 aa     -2.18769        -1.33193         1.36054    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80825282     iterations=     8 aa    -0.869165E-02     1.00254         1.94331    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.78195116     iterations=    15 aa     0.368679        0.747647       -0.202647    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43261534     iterations=    21 aa     0.122681E-01     2.57701        0.214815E-01
guidesymopt> BEST orientation guidesym value     -21.73854039     for aa    -0.8744812867       -0.4399441944       -0.5522080092     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.5626679     RMS=    0.6550221842E-02
guidesymcheck> mean and sd:         0.3389719802        0.2775878556 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3563724298        0.3179890521 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6212876423        2.0788977932       -3.5213906367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79796 E=    -119.607023973350     steps=  179 RMS= 0.74406E-02 Markov E=    -120.562667882029     t=     4719.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79797 E=    -120.152548556746     steps=   94 RMS= 0.60896E-02 Markov E=    -120.562667882029     t=     4719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79798 E=    -119.721920418102     steps=   84 RMS= 0.62159E-02 Markov E=    -120.562667882029     t=     4719.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79799 E=    -120.148593280093     steps=  135 RMS= 0.79275E-02 Markov E=    -120.562667882029     t=     4719.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79800 E=    -120.377415892534     steps=   68 RMS= 0.61936E-02 Markov E=    -120.562667882029     t=     4719.5
guidesymopt> initial guidesym value for identity orientation=    -20.70748594    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.79652808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.52831589     iterations=    17 aa      2.19125        0.542316       -0.599388    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.52831589     iterations=     8 aa    -0.948593         2.33028         1.19419    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65918078     iterations=     7 aa    -0.159791E-01    0.537038         1.96343    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64636714     iterations=    13 aa     0.447531        -1.49355        0.332769    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.46101669     iterations=    12 aa    -0.613377       -0.818114         1.64118    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73861021     iterations=     8 aa      2.37114       -0.788942        0.159525    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.20146414     iterations=    15 aa      1.09811        -1.45736        -1.45611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80030436     iterations=    14 aa     -1.49983        0.991545         2.94919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71435444     iterations=    10 aa      1.95408        -1.67096       -0.368138    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.56646682     iterations=    10 aa    -0.130010        -1.61461        0.764653    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.20146414     iterations=    13 aa     0.330133         2.04848         1.96438    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65918078     iterations=     6 aa     -1.93258        -1.87576        0.105924    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.20146414     iterations=    22 aa     0.337882         2.04397         1.95968    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54384424     iterations=     8 aa    -0.205231       -0.399947        0.834233    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87152935     iterations=    12 aa    -0.536860        0.814237       -0.690854    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62427553     iterations=    13 aa     -1.21607         2.53052       -0.289836    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64029532     iterations=     9 aa     -1.76753        -1.01378         1.00106    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.20856290     iterations=     9 aa     -2.25576       -0.337866         1.00610    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46101669     iterations=     9 aa    -0.806536        0.509967        -1.11951    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.20856290     iterations=    17 aa    -0.945080E-01    -1.18808        -1.65497    
guidesymopt> BEST orientation guidesym value     -21.52831589     for aa      2.191246749        0.5423155052       -0.5993876770     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3774159     RMS=    0.6193627198E-02
guidesymcheck> mean and sd:         0.4097475673        0.3509402049 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4895858363        1.4895858363       -3.5179000894
guidesymcheck> mean and sd:         0.4098660000        0.3798798531 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.1874015977        3.5797723819       -3.4919033825
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79801 E=    -119.359918518120     steps=  109 RMS= 0.64667E-02 Markov E=    -120.377415892534     t=     4719.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79802 E=    -121.252324256099     steps=   95 RMS= 0.71024E-02 Markov E=    -120.377415892534     t=     4719.6
guidesymopt> initial guidesym value for identity orientation=    -20.85540954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90027299    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.92402732     iterations=    15 aa      1.20071        0.591206         2.18215    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.97462972     iterations=    15 aa      1.03416        -2.63108         1.72384    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85252979     iterations=    14 aa     -2.10894         1.57006         2.02313    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.63633141     iterations=    15 aa      1.50136         1.58618        0.436085E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92402732     iterations=    13 aa      1.19924        0.611406         2.20530    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.58505616     iterations=     8 aa      1.41933        -1.56179         1.21333    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.63633141     iterations=    11 aa    -0.916610         2.33491         1.19954    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85252979     iterations=    12 aa      1.90139        0.260324       -0.904388    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.67430161     iterations=    12 aa      1.30634        0.323494         1.10616    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.90027299     iterations=    11 aa    -0.102857E-01    0.702403E-01    -2.68840    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.71491859     iterations=    10 aa      2.07661        0.414402        -1.19153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54016054     iterations=     9 aa      1.48334       -0.129570        -1.11405    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.94946438     iterations=    11 aa      1.67527        -1.46519       -0.469653E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.50847903     iterations=    11 aa      1.55573       -0.272070        0.740669    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.94946438     iterations=    11 aa    -0.868070        0.334269        0.572181    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.92402732     iterations=    13 aa      2.09974         1.83430        -1.60862    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.63850278     iterations=    24 aa     -1.29940       -0.827990E-03     1.95493    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.93108138     iterations=    14 aa     -2.31123         1.30445        -1.00821    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54016054     iterations=     8 aa      1.49322       -0.474224        -1.46297    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.90027299     iterations=    10 aa     0.195998        -3.12709       -0.798001E-01
guidesymopt> BEST orientation guidesym value     -21.63633141     for aa    -0.9166103425         2.334912862         1.199537064     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2523243     RMS=    0.7102356541E-02
guidesymcheck> mean and sd:         0.3697485307        0.3704771537 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.5298497255        1.5298497255       -3.7116995389
       6        1.6275934602        1.6275934602       -3.5370144969
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79803 E=     -120.2792891363 steps=   42 RMS= 0.71009E-02                               t=     4719.7
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79804 E=     -119.4725714088 steps=   44 RMS= 0.71982E-02                               t=     4719.7
guidesymcheck> mean and sd:         0.3942832251        0.4902271956 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        2.0264681795        2.5053306681       -2.9319389764
       6        2.9732450845        4.6008385448       -2.6526437565
guidesymcheck> suggest replacing atom        6 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79805 E=     -121.2548696728 steps=   42 RMS= 0.79201E-02                               t=     4719.7
guidesymcheck> suggest replacing atom       20 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79806 E=     -120.1800221377 steps=   47 RMS= 0.76391E-02                               t=     4719.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79807 E=    -120.664150564929     steps=   53 RMS= 0.64367E-02 Markov E=    -121.252324256099     t=     4719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79808 E=    -120.193389908690     steps=  115 RMS= 0.63162E-02 Markov E=    -121.252324256099     t=     4719.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79809 E=    -120.565646222170     steps=  171 RMS= 0.64187E-02 Markov E=    -121.252324256099     t=     4719.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79810 E=    -121.254820018193     steps=   45 RMS= 0.72981E-02 Markov E=    -121.252324256099     t=     4720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79811 E=    -119.195704566075     steps=  105 RMS= 0.73324E-02 Markov E=    -121.254820018193     t=     4720.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79812 E=    -118.598420581228     steps=  212 RMS= 0.79963E-02 Markov E=    -121.254820018193     t=     4720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79813 E=    -121.107618055515     steps=   64 RMS= 0.60173E-02 Markov E=    -121.254820018193     t=     4720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79814 E=    -120.408691544547     steps=   70 RMS= 0.76217E-02 Markov E=    -121.254820018193     t=     4720.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79815 E=    -121.329467971462     steps=   75 RMS= 0.79999E-02 Markov E=    -121.254820018193     t=     4720.3
guidesymopt> initial guidesym value for identity orientation=    -20.89625524    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.95157642    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.57834561     iterations=     9 aa     -1.96557         1.97943         1.43591    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68618412     iterations=    20 aa     -2.29801       -0.336483       -0.690107    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85260141     iterations=    16 aa      1.14597        -1.88605       -0.593884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.88055962     iterations=     8 aa    -0.840302         2.37900        -1.58141    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43126779     iterations=     6 aa     0.501247        0.524635E-01    0.899433    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57416183     iterations=    15 aa    -0.593441        0.885761        -1.99544    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92656753     iterations=    15 aa      1.21871        -2.15931        0.847675    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.92656753     iterations=    18 aa     0.500900        0.678943       -0.504383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50982943     iterations=    10 aa     0.495526        0.457015        -1.96907    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59015648     iterations=    11 aa      1.92668        0.654411        -1.89533    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.85100642     iterations=    12 aa    -0.981957       -0.119575         1.47603    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.36156183     iterations=     7 aa      1.33551        0.228334         2.56881    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57416183     iterations=     7 aa    -0.103706        -1.20906         2.52943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.59015648     iterations=    16 aa      1.10572         1.33972        -1.14900    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.83482474     iterations=     8 aa     -1.53593        0.285929       -0.435930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.83482474     iterations=    13 aa     -1.33774       -0.873065        0.765716    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54787129     iterations=     7 aa     0.954544       -0.210632         3.00548    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.85867273     iterations=     7 aa     0.945365         2.41103       -0.982711    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85867273     iterations=     9 aa     -2.01749         1.20990        0.318524    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.57834561     iterations=    14 aa     -1.04870        0.891194        -2.66504    
guidesymopt> BEST orientation guidesym value     -21.57834561     for aa     -1.965566902         1.979430701         1.435906405     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3294680     RMS=    0.7999884193E-02
guidesymcheck> mean and sd:         0.3690215688        0.3614751566 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      33        1.4728407046        1.4728407046       -3.7078686711
      19        1.4949913602        1.4949913602       -3.6588806960
       6        1.5457768325        1.5457768325       -3.5263022034
guidesymcheck> suggest replacing atom        6 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79816 E=     -120.2921795374 steps=   38 RMS= 0.70670E-02                               t=     4720.3
guidesymcheck> suggest replacing atom       33 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79817 E=     -119.4665784113 steps=   42 RMS= 0.78886E-02                               t=     4720.4
guidesymcheck> mean and sd:         0.3950220762        0.4741993565 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.9337822452        2.3382834540       -2.9751840867
       6        2.9573325119        4.5031093444       -2.6505368872
guidesymcheck> suggest replacing atom        6 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79818 E=     -121.3296347036 steps=   42 RMS= 0.65455E-02                               t=     4720.4
guidesymcheck> suggest replacing atom       20 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79819 E=     -120.7595966220 steps=   58 RMS= 0.75725E-02                               t=     4720.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79820 E=    -120.562590893428     steps=   82 RMS= 0.58131E-02 Markov E=    -121.329467971462     t=     4720.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79821 E=    -121.181506721760     steps=   61 RMS= 0.75003E-02 Markov E=    -121.329467971462     t=     4720.5
guidesymopt> initial guidesym value for identity orientation=    -20.78192832    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81238829    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47934597     iterations=     8 aa      1.56332         1.01762         1.89725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33366564     iterations=    10 aa      1.40976        0.429502        -1.77914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.57273477     iterations=     8 aa      1.92299        0.825803        -1.19627    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.85633588     iterations=    16 aa      1.39778        -1.76640       -0.243252    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55216180     iterations=    11 aa     -1.80137        -1.13269       -0.419406    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81238829     iterations=     7 aa    -0.988097E-01    -3.12091       -0.459504E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.81456235     iterations=    10 aa     -1.44206         1.17223       -0.646491    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90833222     iterations=     9 aa     0.539319       -0.920699       -0.505659    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47095740     iterations=     8 aa    -0.908726        -1.32359        -1.72052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.57117326     iterations=    11 aa     0.445212       -0.950337        -1.73416    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49805207     iterations=    13 aa     -2.21873         1.22144         1.77176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81238829     iterations=    17 aa     0.869620         3.02982        0.522338E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30477936     iterations=     9 aa      1.43255        0.745663       -0.763416    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93347420     iterations=    14 aa     0.446023        0.724570       -0.335650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.85633588     iterations=    18 aa    -0.670396        0.601604       -0.103144    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32053813     iterations=     8 aa    -0.415859        -1.84716         1.15581    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.85633588     iterations=     9 aa     0.125701        -2.39917       -0.866420    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73280981     iterations=     8 aa     -2.03289        0.124380       -0.308882    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.57384314     iterations=    16 aa     0.237988         2.29383        0.745979    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52144418     iterations=    22 aa     0.698977         1.49894       -0.753823    
guidesymopt> BEST orientation guidesym value     -21.57384314     for aa     0.2379882664         2.293826566        0.7459789333     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1815067     RMS=    0.7500347806E-02
guidesymcheck> mean and sd:         0.3628682372        0.3714293958 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.2185198811        2.2185198811       -3.5756688625
guidesymcheck> mean and sd:         0.3737338460        0.4261407263 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.9355646706        5.1540845517       -3.5756688625
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79822 E=    -121.315564467340     steps=   53 RMS= 0.51649E-02 Markov E=    -121.181506721760     t=     4720.6
guidesymopt> initial guidesym value for identity orientation=    -20.95392242    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99313167    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.87990259     iterations=    21 aa     0.996635       -0.786938        -1.50134    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.86405325     iterations=     8 aa     -1.41278       -0.681119        0.585244    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.79278353     iterations=    13 aa     0.508616        -1.09269         2.21776    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.91130998     iterations=    12 aa     -2.17861        0.226850        0.777460    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.99313167     iterations=    10 aa    -0.286251E-01   -0.521297E-01     2.78613    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.60829113     iterations=     5 aa      2.00712         1.22964        -1.88492    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.92568686     iterations=    18 aa      1.88100         2.05612         1.32781    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.86405325     iterations=    19 aa     -1.48317       -0.445518        0.337040    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.79278353     iterations=    17 aa    -0.323199       -0.919885        0.828589    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55250155     iterations=    10 aa      1.89547        0.569870       -0.212116    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77112747     iterations=    12 aa     -1.06510         1.62696        -1.08312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.77112747     iterations=    12 aa    -0.368542         2.12104        -1.58223    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61912384     iterations=     9 aa      1.60785        -2.06361        0.368845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.99172123     iterations=     7 aa     -2.68026        0.294735        -1.14819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86405325     iterations=    16 aa     0.209701         2.36122        -2.41262    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62637781     iterations=    13 aa     -1.98060        -1.36772        0.865569    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77112747     iterations=    12 aa     -1.46558        -1.40822         1.33584    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.99172123     iterations=    11 aa     -1.12670        0.503806         2.79503    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.91130998     iterations=     9 aa     -1.89296        0.933433        0.366063    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58203764     iterations=    10 aa    -0.667033E-01    -1.93456       -0.753501    
guidesymopt> BEST orientation guidesym value     -21.79278353     for aa    -0.3231990265       -0.9198851610        0.8285887138     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.3155645     RMS=    0.5164852278E-02
guidesymcheck> mean and sd:         0.3498841299        0.4169626956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        2.8964872269        2.8964872269       -3.5400613531
guidesymcheck> mean and sd:         0.3435076371        0.3683104583 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        2.2308056448        5.1272928717       -3.5400613531
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79823 E=    -120.097889683460     steps=  105 RMS= 0.51585E-02 Markov E=    -121.315564467340     t=     4720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79824 E=    -120.857582151575     steps=   64 RMS= 0.68866E-02 Markov E=    -121.315564467340     t=     4720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79825 E=    -121.025430772592     steps=   65 RMS= 0.59943E-02 Markov E=    -121.315564467340     t=     4720.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79826 E=    -119.046748347422     steps=   79 RMS= 0.74135E-02 Markov E=    -121.315564467340     t=     4720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79827 E=    -120.513971750954     steps=   84 RMS= 0.71064E-02 Markov E=    -121.315564467340     t=     4720.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79828 E=    -119.800699434027     steps=  106 RMS= 0.53565E-02 Markov E=    -121.315564467340     t=     4720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79829 E=    -119.666089890742     steps=   69 RMS= 0.51055E-02 Markov E=    -121.315564467340     t=     4720.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79830 E=    -120.829114617642     steps=   61 RMS= 0.77287E-02 Markov E=    -121.315564467340     t=     4721.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79831 E=    -120.662127588026     steps=  119 RMS= 0.61964E-02 Markov E=    -121.315564467340     t=     4721.0
guidesymopt> initial guidesym value for identity orientation=    -20.81381154    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.59708485    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.75040941     iterations=     9 aa    -0.207939       -0.194669         1.59725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72604499     iterations=    16 aa     0.991975       -0.814758       -0.707186    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43954165     iterations=    13 aa      2.07761       -0.736852E-01     2.13957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58288696     iterations=    12 aa      2.17059       -0.248710         1.50809    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58288696     iterations=     7 aa     -1.33744        0.557055         1.47990    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.96086636     iterations=    17 aa    -0.950418       -0.830300        -2.90281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83210119     iterations=     7 aa    -0.170848E-01    0.190430E-01    0.294585    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49017885     iterations=     4 aa      1.34908        0.912338        -2.60113    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.54214937     iterations=     8 aa     0.939192        0.694720E-01    0.702803    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59708485     iterations=     6 aa      2.02601        -1.90691        -1.41379    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.95380782     iterations=    11 aa     0.608069        -2.52167        0.759707    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.59708485     iterations=    26 aa    -0.887936       -0.374503       -0.727258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95380782     iterations=    10 aa     -1.75243        -1.68376       -0.128345    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68653718     iterations=    23 aa      1.56353        -2.17483         1.33599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.95801210     iterations=     9 aa     -1.05273       -0.281433         1.44033    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.96086636     iterations=    11 aa     0.334923       -0.763178       -0.598371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28399767     iterations=    10 aa     0.169541        -1.87983        0.278308    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.59708485     iterations=    30 aa    -0.914766       -0.325768       -0.832155    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.59708485     iterations=    12 aa     0.935397E-01    -1.05616         1.58949    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35028415     iterations=     8 aa     -2.70119        0.224016        0.254092    
guidesymopt> BEST orientation guidesym value     -21.59708485     for aa    -0.9147657122       -0.3257675947       -0.8321545330     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6621276     RMS=    0.6196439074E-02
guidesymcheck> mean and sd:         0.3532399576        0.2744657491 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3541507375        0.2821967095 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79832 E=    -120.545273691024     steps=   62 RMS= 0.69236E-02 Markov E=    -120.662127588026     t=     4721.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79833 E=    -119.510833799143     steps=  148 RMS= 0.64091E-02 Markov E=    -120.662127588026     t=     4721.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79834 E=    -120.288333025687     steps=  148 RMS= 0.46459E-02 Markov E=    -120.662127588026     t=     4721.3
guidesymopt> initial guidesym value for identity orientation=    -20.74780695    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.31381269    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.31381269     iterations=    13 aa     0.799134         2.09461        0.441434    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.09996383     iterations=    16 aa     -1.02270       -0.318278E-01     1.05659    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09996383     iterations=    12 aa     -1.02511       -0.491515         1.80376    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.07387037     iterations=    10 aa     -1.93875        0.819692        0.411314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86593380     iterations=    21 aa      1.50210        -1.00671         1.16234    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87971063     iterations=     8 aa     0.487688        -2.25366         1.09355    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88266286     iterations=    11 aa     -1.48580       -0.810429        0.988705    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.31381269     iterations=    12 aa     -2.14266         1.86845         1.43493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.06112394     iterations=    12 aa    -0.235224        -2.46748       -0.950242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06112394     iterations=     8 aa     -1.00925        -2.43427        -1.17159    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.87971063     iterations=    13 aa     0.830466        0.654412       -0.293782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.88270525     iterations=     6 aa     -2.06482        -1.99623        0.359321E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.06112394     iterations=    11 aa     0.688370         1.03879        -2.65232    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.87971063     iterations=    25 aa      1.21060       -0.829874        -2.50030    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88266286     iterations=    11 aa      1.30170       -0.911558       -0.733802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44744170     iterations=    13 aa     0.999581       -0.915309        -1.65835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.86593380     iterations=    28 aa     0.976964        -1.39635        0.625110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.09996383     iterations=    11 aa      1.86702        -1.10688        0.115104E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -22.31381269     iterations=    19 aa    -0.714412E-01    -1.00756         1.27849    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.65399396     iterations=    10 aa      2.05018       -0.369638       -0.777313    
guidesymopt> BEST orientation guidesym value     -22.31381269     for aa      1.988984053         1.010930559       -0.3715352815     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.2883330     RMS=    0.4645922386E-02
guidesymcheck> mean and sd:         0.2575075538        0.2435720971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.3535761077        1.3535761077       -3.6644143169
guidesymcheck> mean and sd:         0.2478124881        0.2127170362 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79835 E=    -120.019601985249     steps=  100 RMS= 0.62042E-02 Markov E=    -120.288333025687     t=     4721.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79836 E=    -119.446441395490     steps=  188 RMS= 0.62320E-02 Markov E=    -120.288333025687     t=     4721.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79837 E=    -120.287941732874     steps=   68 RMS= 0.74181E-02 Markov E=    -120.288333025687     t=     4721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79838 E=    -119.928555557227     steps=  120 RMS= 0.52918E-02 Markov E=    -120.287941732874     t=     4721.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79839 E=    -120.182683621881     steps=   82 RMS= 0.54651E-02 Markov E=    -120.287941732874     t=     4721.7
guidesymopt> initial guidesym value for identity orientation=    -20.75161296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.28954550    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.83402948     iterations=    14 aa    -0.988378         1.48873        -1.31120    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.20079125     iterations=    11 aa     -2.23831        -1.90851        -1.39715    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83402948     iterations=     9 aa     0.262345E-01    -2.05695        -2.12626    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38754029     iterations=     8 aa      2.28040         1.43324       -0.959088E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.69829534     iterations=    14 aa    -0.659367E-01    -2.03158        -1.12561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40328198     iterations=    12 aa      1.38282        0.411300        -1.82472    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46989661     iterations=     8 aa     0.769628        -1.14553        0.257400    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.28954550     iterations=    13 aa    -0.120823       -0.983526         1.17228    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.28954550     iterations=    14 aa     0.195130        -1.05353         1.72610    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43349477     iterations=    10 aa    -0.582864        0.335192         1.46856    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.14506888     iterations=    18 aa     0.943165       -0.282715E-02     1.59410    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.28954550     iterations=    12 aa    -0.819757       -0.465240       -0.550732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.83402948     iterations=    15 aa     0.384959        -2.54289         2.38231    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45124143     iterations=    12 aa     -1.95911        0.726214E-01   -0.312574    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.86870860     iterations=    11 aa    -0.717665        -1.47810       -0.908905    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20079125     iterations=    27 aa    -0.238165        -2.43607       -0.944968    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.90310278     iterations=    11 aa      1.72923        -2.00630         1.50602    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.28954550     iterations=     8 aa      1.91933         1.13448       -0.308635    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.09868840     iterations=    12 aa     0.741514       -0.754784       -0.649874E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.28954550     iterations=    14 aa      2.39942       -0.363600       -0.999580    
guidesymopt> BEST orientation guidesym value     -22.28954550     for aa      2.399416687       -0.3636002339       -0.9995797150     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1826836     RMS=    0.5465097998E-02
guidesymcheck> mean and sd:         0.2635760804        0.2658605831 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       6        1.1927936699        1.1927936699       -3.4730236428
      52        1.4578926162        1.4578926162       -3.6600873603
guidesymcheck> suggest replacing atom       52 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79840 E=     -118.6166257537 steps=   69 RMS= 0.69908E-02                               t=     4721.8
guidesymcheck> suggest replacing atom        6 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79841 E=     -119.3409775690 steps=   71 RMS= 0.78720E-02                               t=     4721.8
guidesymcheck> mean and sd:         0.2507705604        0.2163609082 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        0.9478360954        2.1406297653       -2.5092923115
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79842 E=    -119.802380746197     steps=  133 RMS= 0.51168E-02 Markov E=    -120.182683621881     t=     4721.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79843 E=    -120.174419203282     steps=   60 RMS= 0.78292E-02 Markov E=    -120.182683621881     t=     4721.9
guidesymopt> initial guidesym value for identity orientation=    -20.75656753    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.06219824    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.82400770     iterations=    13 aa     0.331224        -2.79676        0.529071    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.13917148     iterations=    12 aa    -0.992883       -0.275286E-01     1.42560    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90421064     iterations=    19 aa     0.646131        0.642084        0.172408    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.76979649     iterations=     9 aa    -0.140880E-02    0.249095E-01   -0.320558    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.13917148     iterations=    32 aa    -0.243947        0.919155        -1.05597    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03768054     iterations=    14 aa      1.89167         1.78801         1.32413    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06219824     iterations=    11 aa     -1.90340        0.930982        0.368426    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.90421064     iterations=    13 aa     0.227929        0.944674         1.19383    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.76979649     iterations=     8 aa     0.359433E-01    0.104837E-01    -3.00734    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.28925639     iterations=    16 aa     0.178096         2.31114        0.729596    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.06219824     iterations=    29 aa      1.01650       -0.349113        0.780404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.13917148     iterations=     7 aa     -1.01736       -0.168941         1.67448    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43567143     iterations=    12 aa     0.787139        0.373503        -2.72407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03768054     iterations=    17 aa    -0.801391        0.537513       -0.321426E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.28925639     iterations=    20 aa    -0.744156       -0.562201       -0.310032    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.28925639     iterations=    13 aa    -0.846673       -0.423497       -0.649013    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.10714324     iterations=     7 aa     0.736323       -0.429113        0.620480    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.87651286     iterations=    16 aa     -1.32186        -1.21967        -1.46332    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44526496     iterations=     7 aa     -1.92313        0.570543       -0.640642    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44521406     iterations=    11 aa      1.56472       -0.235220         1.58889    
guidesymopt> BEST orientation guidesym value     -22.28925639     for aa    -0.8466730678       -0.4234967037       -0.6490130456     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.1744192     RMS=    0.7829247435E-02
guidesymcheck> mean and sd:         0.2518971512        0.2239921934 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        0.9258002853        0.9258002853       -3.5030571922
guidesymcheck> mean and sd:         0.2636271568        0.2689024548 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        1.2812776167        2.2070779020       -3.5030571922
      52        1.4039387477        1.6508219255       -3.6451118127
guidesymcheck> suggest replacing atom       52 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79844 E=     -119.2732599287 steps=  125 RMS= 0.53388E-02                               t=     4722.0
guidesymcheck> suggest replacing atom        6 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79845 E=     -119.4134262392 steps=   96 RMS= 0.68911E-02                               t=     4722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79846 E=    -119.437118455814     steps=   75 RMS= 0.50583E-02 Markov E=    -120.174419203282     t=     4722.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79847 E=    -120.573506107952     steps=   71 RMS= 0.60654E-02 Markov E=    -120.174419203282     t=     4722.1
guidesymopt> initial guidesym value for identity orientation=    -20.50505296    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52865695    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96450271     iterations=     6 aa    -0.889330        0.441316        0.980647E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.74507016     iterations=    10 aa     -1.89507         1.23178       -0.246651E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.24187804     iterations=    17 aa    -0.820740       -0.495662       -0.494522    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.24187804     iterations=     9 aa     0.248533        -1.07997         1.80089    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.94774942     iterations=    15 aa     -2.39255        0.683116       -0.935165    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.52865695     iterations=     9 aa    -0.297954         3.15989       -0.415136E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.88454209     iterations=     8 aa     0.808883         2.42649       -0.976782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.75086103     iterations=    15 aa     0.213929        0.818051        0.182280    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -22.24187804     iterations=     8 aa     -1.09801        0.246235        -1.88221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88454209     iterations=     7 aa    -0.421030       -0.941532        -2.13723    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.96450271     iterations=    15 aa    -0.385034        0.997373        -1.25441    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.96450271     iterations=     7 aa    -0.824596        -1.14329         2.58795    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.93849341     iterations=    14 aa     -1.03642       -0.189951         1.73729    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52865695     iterations=    17 aa     0.477213E-01    0.446693E-02    -1.78985    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.96450271     iterations=    21 aa     0.817145        -2.10508       -0.774728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.93849341     iterations=    17 aa     -1.00798       -0.794647         2.58795    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -22.24187804     iterations=    15 aa     -1.06672        0.573949E-01    -1.58451    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74482043     iterations=     8 aa     0.752557         1.44670       -0.993211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67602575     iterations=    10 aa     -1.85448        -1.24680        -1.68315    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.24187804     iterations=    18 aa     0.953665        -1.01223         2.70644    
guidesymopt> BEST orientation guidesym value     -22.24187804     for aa     -1.066719661        0.5739486197E-01    -1.584513748     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5735061     RMS=    0.6065436924E-02
guidesymcheck> mean and sd:         0.2582362832        0.2424386305 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.2989754906        1.2989754906       -3.5543932426
guidesymcheck> mean and sd:         0.2511979225        0.2177920195 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       6        0.9701048174        2.2690803080       -3.5543932426
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79848 E=    -120.573630109151     steps=   61 RMS= 0.66010E-02 Markov E=    -120.573506107952     t=     4722.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79849 E=    -120.335695235260     steps=  182 RMS= 0.79347E-02 Markov E=    -120.573630109151     t=     4722.3
guidesymopt> initial guidesym value for identity orientation=    -20.22267416    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86184870    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86636184     iterations=     9 aa      2.09474       -0.464720        0.426965    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21319028     iterations=     7 aa    -0.344790E-01    -2.01339         1.56386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32846112     iterations=     6 aa      1.90736        0.451130        0.110179E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58090261     iterations=     8 aa     -1.00245         2.81759       -0.148504    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29270434     iterations=    10 aa     -1.41924       -0.980445        0.469320    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.58394397     iterations=    14 aa     -1.06334        0.154559        -1.77839    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05865518     iterations=    11 aa     0.155537        0.378731        -1.62230    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89996750     iterations=    27 aa     0.575078        0.634327        0.248703    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86636184     iterations=    10 aa      2.21350        0.260800        0.805486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62467902     iterations=    14 aa      1.80764        -1.83359         1.61182    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32846112     iterations=     8 aa      1.37900         1.50867        0.771931    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.58394397     iterations=    13 aa    -0.354178       -0.874097        0.670292    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58090261     iterations=     9 aa     0.171772       -0.559793E-01    0.642574    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62467902     iterations=    11 aa     0.847808        0.742718       -0.279352    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.06423342     iterations=    12 aa     -1.26315        -2.29383        0.820226    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29270434     iterations=     9 aa      1.39438        0.356731       -0.629541E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.65347707     iterations=    10 aa      1.60257       -0.760335         1.85391    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.58394397     iterations=    12 aa      1.46008         1.66946        0.309858E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89996750     iterations=    12 aa    -0.430001         1.02739         2.33505    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46118657     iterations=    15 aa     -2.53543        -1.57172         1.31263    
guidesymopt> BEST orientation guidesym value     -21.58394397     for aa    -0.3541782657       -0.8740966191        0.6702919664     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.3356952     RMS=    0.7934659504E-02
guidesymcheck> mean and sd:         0.3095884454        0.2681291593 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3593219474        0.3979925170 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.8690070511        2.2462218381       -3.6474708529
       6        2.0196253114        2.5949092209       -3.6376974362
guidesymcheck> suggest replacing atom        6 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79850 E=     -120.9191631395 steps=   90 RMS= 0.62886E-02                               t=     4722.4
guidesymcheck> suggest replacing atom       20 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79851 E=     -120.7982252896 steps=   71 RMS= 0.70598E-02                               t=     4722.4
guidesymcheck> new minimum improves the energy from     -120.3356952     to     -120.9191631    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79852 E=    -119.696821561082     steps=   69 RMS= 0.70552E-02 Markov E=    -120.919163139490     t=     4722.5
guidesymopt> initial guidesym value for identity orientation=    -20.25256342    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80161998    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.42704075     iterations=    13 aa    -0.806507       -0.491116       -0.445939    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18880544     iterations=    13 aa      2.06728         2.27387       -0.668987    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30382018     iterations=     9 aa      2.63388         1.66649       -0.515431E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73318994     iterations=    11 aa      1.17634       -0.263154        -1.73735    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.80161998     iterations=    10 aa     0.450372         1.01109        -2.14880    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32713257     iterations=    21 aa     0.935575         1.45919       -0.783023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09354937     iterations=     8 aa     0.547477        -2.13617        -1.57402    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11255534     iterations=     8 aa      2.20643         1.78760       -0.779581    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09225634     iterations=    12 aa     -1.10593        -2.00470         1.00520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.75220941     iterations=    13 aa     -1.40504        -1.83880        0.258328    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23594278     iterations=    10 aa    -0.306999        0.693138        0.341342    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52644092     iterations=    12 aa     0.512728       -0.987542        -1.00351    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.42704075     iterations=    12 aa     -1.03059       -0.920778E-02    -1.43304    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68994177     iterations=    22 aa      1.05377        0.574003         2.42267    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.68994177     iterations=    14 aa      1.05706        0.388568         2.16696    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68994177     iterations=    16 aa    -0.441271        -1.02130        -2.11263    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27813203     iterations=    11 aa     -1.77567        -2.15703       -0.253766E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09588402     iterations=     8 aa      1.69041       -0.779150        -1.57860    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80161998     iterations=    25 aa      1.83696        -1.32532        0.210094    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.42704075     iterations=    10 aa     0.282229         2.28768        0.714201    
guidesymopt> BEST orientation guidesym value     -21.42704075     for aa     0.2822285177         2.287684330        0.7142008076     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9191631     RMS=    0.7055179363E-02
guidesymcheck> mean and sd:         0.3471264985        0.3396901413 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        2.0569721281        2.0569721281       -3.2615543619
guidesymcheck> mean and sd:         0.3658316487        0.3613116900 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      46        1.4743038110        1.5751525587       -3.2985237875
      20        1.7600915694        2.3455103412       -3.4447057839
guidesymcheck> suggest replacing atom       20 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79853 E=     -119.2696471008 steps=   43 RMS= 0.62749E-02                               t=     4722.5
guidesymcheck> suggest replacing atom       46 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79854 E=     -119.3842917564 steps=   92 RMS= 0.75651E-02                               t=     4722.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79855 E=    -119.420073375775     steps=   87 RMS= 0.65756E-02 Markov E=    -120.919163139490     t=     4722.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79856 E=    -120.695713933176     steps=  147 RMS= 0.78133E-02 Markov E=    -120.919163139490     t=     4722.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79857 E=    -121.263203750063     steps=   79 RMS= 0.54190E-02 Markov E=    -120.919163139490     t=     4722.8
guidesymopt> initial guidesym value for identity orientation=    -20.08547263    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.21493920    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.25963033     iterations=     8 aa    -0.879352       -0.397468       -0.645863    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.07975096     iterations=    10 aa     -1.01507         1.63632         2.34130    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41718231     iterations=    13 aa      1.18371       -0.135972E-01    -1.41215    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61409465     iterations=    34 aa     -2.36666        -1.09539         1.27218    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18035085     iterations=     9 aa      1.66151       -0.353099        0.156493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56592382     iterations=    22 aa    -0.554741        -2.42540       -0.975589    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56592382     iterations=    12 aa    -0.122752        -2.41208       -0.825401    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.61409465     iterations=     9 aa    -0.808427       -0.998498        -2.49443    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.61409465     iterations=     9 aa    -0.859610       -0.985835        -2.55553    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.91056561     iterations=     8 aa      1.00845       -0.404656        -1.03277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.61409465     iterations=    11 aa    -0.731605        -1.01507        -2.39962    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07993495     iterations=     8 aa      2.52629       -0.765484        0.912485    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54846746     iterations=    13 aa    -0.803933        -2.23937        0.536943    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.56592382     iterations=    24 aa      1.49423         2.71368         1.38650    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.53493057     iterations=     8 aa     -2.13567       -0.272716        0.778038    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.57765475     iterations=    21 aa     -2.48213       -0.272456E-01   -0.824751    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11361993     iterations=     7 aa     0.441732        0.367002         1.83108    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.56592382     iterations=    11 aa      2.43962        0.276558        0.913606    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91056561     iterations=     9 aa      1.03650        0.317546E-01   -0.287215    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38361544     iterations=    11 aa     0.581663         1.27280        -2.48545    
guidesymopt> BEST orientation guidesym value     -21.25963033     for aa    -0.8793522663       -0.3974679027       -0.6458629224     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2632038     RMS=    0.5419022392E-02
guidesymcheck> mean and sd:         0.3785782509        0.3912021626 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      20        1.7391232181        1.7391232181       -3.6765580524
      46        1.9673945539        1.9673945539       -3.5467141202
guidesymcheck> suggest replacing atom       46 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79858 E=     -119.8245703240 steps=   52 RMS= 0.57556E-02                               t=     4722.8
guidesymcheck> suggest replacing atom       20 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79859 E=     -119.6448907553 steps=   95 RMS= 0.79235E-02                               t=     4722.9
guidesymcheck> mean and sd:         0.3413400081        0.2899353041 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79860 E=    -119.883118861608     steps=   79 RMS= 0.63001E-02 Markov E=    -121.263203750063     t=     4722.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79861 E=    -119.542908221981     steps=  102 RMS= 0.68116E-02 Markov E=    -121.263203750063     t=     4723.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79862 E=    -120.424343779416     steps=   73 RMS= 0.62414E-02 Markov E=    -121.263203750063     t=     4723.0
guidesymopt> initial guidesym value for identity orientation=    -20.00325826    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.33652726    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.25127948     iterations=     9 aa      1.69683         2.04649       -0.546469E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42666393     iterations=    18 aa     -1.79585        -1.44959       -0.208300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33652726     iterations=     7 aa     0.793261        0.859505       -0.367050    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92746364     iterations=    10 aa    -0.751025        -1.18584        0.354600    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.15758764     iterations=    10 aa    -0.234875       -0.964723         1.03273    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.96134176     iterations=     6 aa     -1.75187       -0.723712        0.533334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61145531     iterations=    13 aa     0.611435       -0.691436        0.662501E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91557543     iterations=     6 aa     -1.11801       -0.327115E-01     2.44254    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02861674     iterations=     7 aa     -2.22493         1.30650       -0.932742E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.40072986     iterations=    11 aa      1.22664         1.95100       -0.245908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85818997     iterations=     7 aa     0.661617         1.30827        0.983012    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29769068     iterations=    15 aa     0.781885        -2.10824       -0.483384    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03995462     iterations=     9 aa    -0.945705E-01    -1.91650         2.56225    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61145531     iterations=    16 aa      1.08128        0.882015         2.80644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04901221     iterations=    13 aa    -0.893684        -1.44202        -1.26888    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15758764     iterations=     9 aa     0.350925E-01     2.33768        0.843890    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.15758764     iterations=    12 aa     0.647315         2.16027        0.560746    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.15282792     iterations=     8 aa     -1.48567        0.588227       -0.569130    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91557543     iterations=    16 aa     0.615657        -2.22263       -0.863166E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10621273     iterations=     8 aa     0.553695E-01   -0.513995E-01     1.49459    
guidesymopt> BEST orientation guidesym value     -21.15758764     for aa    -0.2348745501       -0.9647225675         1.032731982     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4243438     RMS=    0.6241360948E-02
guidesymcheck> mean and sd:         0.3565582459        0.3292686431 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.3862623868        1.3862623868       -3.3868234131
guidesymcheck> mean and sd:         0.3561822314        0.3224215618 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79863 E=    -119.426789747350     steps=  120 RMS= 0.73468E-02 Markov E=    -120.424343779416     t=     4723.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79864 E=    -120.675624915265     steps=   98 RMS= 0.79898E-02 Markov E=    -120.424343779416     t=     4723.2
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.05345349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51265639    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88909235     iterations=    11 aa     -1.17418        0.832488       -0.493656    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.83062523     iterations=    10 aa      2.04783        -1.96661        0.381705    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.51265639     iterations=    21 aa     0.647258        0.655715        0.776614E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.51265639     iterations=    17 aa     0.849668        0.392255       -0.588964    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.40977559     iterations=    12 aa    -0.890836       -0.411737       -0.689750    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01757404     iterations=    17 aa     0.703383E-01    -1.98278        0.479968    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.83062523     iterations=     7 aa     0.320525        -2.73948        0.396641E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.40977559     iterations=    12 aa      2.08970        0.773187       -0.507916    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40977559     iterations=     9 aa     0.956522         1.98546        0.354697    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04855857     iterations=     6 aa     -1.06453        -1.23585        -1.12944    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83955722     iterations=     7 aa    -0.724629       -0.295965        -2.83634    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53042186     iterations=    12 aa      1.14719        -1.92177       -0.227554    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.40977559     iterations=    18 aa     0.646321         2.13593        0.525551    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.01757404     iterations=     9 aa     0.889884        0.849552       -0.837355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25702555     iterations=    12 aa     0.891259         1.46357        -2.18921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51265639     iterations=     9 aa     0.697994        0.601371       -0.721874E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04855857     iterations=    12 aa    -0.764625        -1.37660       -0.814137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52619964     iterations=    12 aa    -0.794830         2.07432       -0.378218    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.89759188     iterations=     8 aa     -1.93063        0.374852       -0.234436    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83062523     iterations=    11 aa    -0.334536E-01    -2.75761       -0.292725E-01
guidesymopt> BEST orientation guidesym value     -21.40977559     for aa      2.089695726        0.7731866786       -0.5079159737     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.6756249     RMS=    0.7989752716E-02
guidesymcheck> mean and sd:         0.3410258635        0.3874524630 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        1.7018936018        1.7018936018       -3.5069476206
      44        1.9933651636        1.9933651636       -3.3879481360
guidesymcheck> suggest replacing atom       44 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79865 E=     -120.1981570291 steps=   88 RMS= 0.79984E-02                               t=     4723.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79866 E=     -120.2220418548 steps=   62 RMS= 0.77612E-02                               t=     4723.3
guidesymcheck> mean and sd:         0.3529630354        0.4071228225 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      20        1.8302624016        2.0072364139       -3.5716155299
      46        1.9003837950        2.1557653005       -3.4117320946
guidesymcheck> suggest replacing atom       46 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79867 E=     -119.0464868495 steps=   63 RMS= 0.70690E-02                               t=     4723.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79868 E=     -119.6374545254 steps=   89 RMS= 0.64698E-02                               t=     4723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79869 E=    -118.908208576522     steps=   77 RMS= 0.70800E-02 Markov E=    -120.675624915265     t=     4723.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79870 E=    -120.030299150604     steps=   94 RMS= 0.73026E-02 Markov E=    -120.675624915265     t=     4723.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79871 E=    -120.146812757132     steps=  110 RMS= 0.78524E-02 Markov E=    -120.675624915265     t=     4723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79872 E=    -119.479545382448     steps=   90 RMS= 0.68565E-02 Markov E=    -120.675624915265     t=     4723.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79873 E=    -120.849907734343     steps=   68 RMS= 0.63364E-02 Markov E=    -120.675624915265     t=     4723.6
guidesymopt> initial guidesym value for identity orientation=    -20.14191926    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.64060216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64060216     iterations=     9 aa      1.76871        -1.34670        0.206354    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.35988667     iterations=    13 aa      1.15282         1.86913        0.247815    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.35988667     iterations=    11 aa    -0.259128       -0.961853        0.936503    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89759960     iterations=     9 aa     -2.20195       -0.617257        0.663341    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.83056008     iterations=     8 aa    -0.135483        -1.48152       -0.715462    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.35988667     iterations=    11 aa     -1.08417        0.117522        -1.65674    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96413171     iterations=    12 aa      1.12127        0.682493        -1.34623    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.64060216     iterations=    11 aa    -0.564071        0.735967       -0.146804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.48869137     iterations=     8 aa      1.07967        -2.34743         1.19112    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93516385     iterations=     7 aa     0.647955         1.27801        0.805420    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64060216     iterations=     8 aa     -1.00480        -2.31181        -1.14548    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48869137     iterations=     9 aa     0.790287        0.468145       -0.444090    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38362235     iterations=    14 aa      1.07555        0.431251E-02     1.62663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96631424     iterations=    10 aa     0.198258        -1.50020        0.239339    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.48869137     iterations=    12 aa     0.633902        0.653487        0.500703E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35988667     iterations=    15 aa     -1.08995        0.151262        -1.71016    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38362235     iterations=    18 aa      1.11762        0.190300         1.91977    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48869137     iterations=     6 aa     0.768777        0.498042       -0.369684    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.48869137     iterations=    20 aa     0.435566        0.814750        0.568932    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.35988667     iterations=    16 aa      2.26423        -1.27057        -1.30024    
guidesymopt> BEST orientation guidesym value     -21.35988667     for aa    -0.2591279614       -0.9618528008        0.9365032304     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8499077     RMS=    0.6336419837E-02
guidesymcheck> mean and sd:         0.3438650302        0.3569472924 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.7728381420        1.7728381420       -3.4200165971
guidesymcheck> mean and sd:         0.3294794179        0.3159705481 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      33        1.3364194784        1.3825858868       -3.8469527953
      19        1.5166008975        2.8625018826       -3.5566714438
guidesymcheck> suggest replacing atom       19 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79874 E=     -119.6287005614 steps=   79 RMS= 0.67534E-02                               t=     4723.7
guidesymcheck> suggest replacing atom       33 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79875 E=     -120.5598339860 steps=  118 RMS= 0.69788E-02                               t=     4723.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79876 E=    -119.212111362010     steps=  138 RMS= 0.63428E-02 Markov E=    -120.849907734343     t=     4723.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79877 E=    -120.830572955285     steps=   70 RMS= 0.60555E-02 Markov E=    -120.849907734343     t=     4723.9
guidesymopt> initial guidesym value for identity orientation=    -19.94238056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42451828    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11695814     iterations=     9 aa     -1.19879         1.72533       -0.544415    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.40640230     iterations=    17 aa     0.392352         2.22876        0.666744    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.40640230     iterations=    13 aa     -1.11654        0.453657        -2.13938    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.40640230     iterations=    20 aa     -1.11084        0.591653        -2.31682    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.07035728     iterations=    17 aa     -1.49588       -0.751488         2.07359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82772816     iterations=    13 aa      2.45879       -0.965296         2.13395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.42451828     iterations=    11 aa    -0.784808         1.03856         2.57479    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76612514     iterations=    10 aa      1.49272        -2.36693        0.207671    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.40640230     iterations=    22 aa      1.90002         1.10314       -0.305216    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04299248     iterations=     7 aa      1.76029       -0.586000         2.38799    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89432178     iterations=    10 aa     -1.39146        0.733297       -0.631087    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.42451828     iterations=    18 aa    -0.408490        -2.25890        0.649798    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99353394     iterations=     9 aa     -1.01005        -1.18800        -1.42234    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.82772816     iterations=     8 aa      1.13437        0.829953       -0.607723    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.40640230     iterations=    12 aa     -2.34858         1.71753         1.50098    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82772816     iterations=    11 aa      1.69264       -0.556040        -2.09001    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25969923     iterations=    11 aa    -0.570464        -2.33540       -0.969684    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.40640230     iterations=    12 aa      2.35932       -0.294457       -0.985968    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25340536     iterations=     9 aa     -1.19806       -0.559907         2.61398    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04435745     iterations=    10 aa      1.37483         1.38725         2.50004    
guidesymopt> BEST orientation guidesym value     -21.40640230     for aa     0.3923521493         2.228760726        0.6667437825     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.8305730     RMS=    0.6055529102E-02
guidesymcheck> mean and sd:         0.3234748105        0.3327921230 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.8173566573        1.8173566573       -3.3219345828
guidesymcheck> mean and sd:         0.3359753208        0.3745492479 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.7475399668        2.8644004969       -3.5846596016
      46        1.8583742208        2.0756397442       -3.5078230075
guidesymcheck> suggest replacing atom       46 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79878 E=     -119.4235185666 steps=   75 RMS= 0.77772E-02                               t=     4724.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79879 E=     -120.1259924747 steps=   72 RMS= 0.60099E-02                               t=     4724.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79880 E=    -119.176567448615     steps=  156 RMS= 0.60465E-02 Markov E=    -120.830572955285     t=     4724.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79881 E=    -120.090679951090     steps=   74 RMS= 0.78352E-02 Markov E=    -120.830572955285     t=     4724.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79882 E=    -120.681186699314     steps=  100 RMS= 0.67724E-02 Markov E=    -120.830572955285     t=     4724.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79883 E=    -120.042424864550     steps=  112 RMS= 0.73353E-02 Markov E=    -120.830572955285     t=     4724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79884 E=    -120.831369852921     steps=   87 RMS= 0.61470E-02 Markov E=    -120.830572955285     t=     4724.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79885 E=    -119.446193464460     steps=   80 RMS= 0.72167E-02 Markov E=    -120.831369852921     t=     4724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79886 E=    -120.617332653944     steps=   72 RMS= 0.67296E-02 Markov E=    -120.831369852921     t=     4724.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79887 E=    -120.756788898913     steps=   79 RMS= 0.79790E-02 Markov E=    -120.831369852921     t=     4724.4
guidesymopt> initial guidesym value for identity orientation=    -20.37667751    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46780673    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06276154     iterations=     6 aa     0.365343         1.35629        0.547097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12173207     iterations=     7 aa    -0.543051E-01    0.537877         1.74664    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.62356200     iterations=    14 aa    -0.534379        -2.20614        0.624277    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.35663876     iterations=    15 aa      1.16794         1.83305        0.260989    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.48618267     iterations=    11 aa      2.51308        0.206791        0.818639    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.92304810     iterations=     8 aa     0.268427E-01   -0.517813        -1.83451    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34023767     iterations=    13 aa     0.193104        -1.47955        0.248216    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28487602     iterations=    12 aa      1.26653        0.359088         1.72353    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.76286974     iterations=     6 aa     -1.82673        0.624116       -0.910859    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.35663876     iterations=    14 aa     -1.11576        0.661115        -2.35073    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.35663876     iterations=    19 aa     -1.50937         2.16748         1.38855    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62356200     iterations=    15 aa      1.72243        -2.12091         1.39164    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.35663876     iterations=    12 aa     0.546186        -1.13441         2.23556    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46780673     iterations=    12 aa     0.503113E-01   -0.391099E-01     2.45086    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34023767     iterations=     8 aa     0.390554        -1.45280        0.462152    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.35663876     iterations=    18 aa      2.09441        0.701185       -0.515779    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53909380     iterations=     7 aa     0.554281        -2.18675       -0.332511    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.18913615     iterations=    17 aa      1.17527        -1.24075        -1.14060    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95446379     iterations=    11 aa    -0.509950E-01   -0.567587        -1.30984    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25059565     iterations=    16 aa     0.511006        -1.07343        -1.13096    
guidesymopt> BEST orientation guidesym value     -21.35663876     for aa     0.5461860990        -1.134413355         2.235555868     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7567889     RMS=    0.7978993094E-02
guidesymcheck> mean and sd:         0.3775041728        0.3568526111 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3740113970        0.3706153236 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.8845641701        2.3325345362       -3.3970476232
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79888 E=    -118.453593469057     steps=  102 RMS= 0.63227E-02 Markov E=    -120.756788898913     t=     4724.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79889 E=    -120.639110388852     steps=   69 RMS= 0.75587E-02 Markov E=    -120.756788898913     t=     4724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79890 E=    -119.753328167909     steps=   72 RMS= 0.52893E-02 Markov E=    -120.756788898913     t=     4724.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79891 E=    -120.805579715853     steps=   67 RMS= 0.44010E-02 Markov E=    -120.756788898913     t=     4724.7
guidesymopt> initial guidesym value for identity orientation=    -20.43232673    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52339698    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11332498     iterations=     9 aa     -1.14076        -1.33545       -0.169449    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.44530254     iterations=     8 aa     -1.11985        0.627824        -2.28012    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.65184224     iterations=    11 aa     0.924579        -2.36557         1.20717    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05852423     iterations=     7 aa    -0.774298E-02     2.65156       -0.362277    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19089615     iterations=     9 aa     0.254529        0.394329        0.509967    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.36873423     iterations=    16 aa      2.15475        0.472922         1.16129    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.19089615     iterations=     6 aa     -2.24445        -1.46730       -0.100279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36873423     iterations=     8 aa      2.04447       -0.312625        0.733440    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60760819     iterations=    13 aa      2.00485        -1.88349       -0.992447    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51936144     iterations=    12 aa    -0.506691        0.761151        0.678361E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94463631     iterations=    10 aa      1.46960        0.573966       -0.314586    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.22401962     iterations=    12 aa      1.49635       -0.520029       -0.430686    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49575244     iterations=    25 aa     -2.10128        -1.98783         1.40031    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51714463     iterations=    19 aa    -0.829213        0.458405        0.740704    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60760819     iterations=     8 aa    -0.665182        0.716527        -2.50448    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32843728     iterations=    14 aa     -1.20992        -2.08150        0.259000    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.44530254     iterations=    12 aa    -0.273015         2.33967         1.01310    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34104349     iterations=    20 aa    -0.124073E-01    -1.49071        0.324851E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49575244     iterations=    14 aa     0.332798       -0.855191       -0.565444    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.44530254     iterations=     8 aa     -1.12900        0.337621        -1.90120    
guidesymopt> BEST orientation guidesym value     -21.44530254     for aa    -0.2730153674         2.339665809         1.013101101     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8055797     RMS=    0.4401047550E-02
guidesymcheck> mean and sd:         0.3750559324        0.3723891971 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.6617953340        1.6617953340       -3.5317004606
guidesymcheck> mean and sd:         0.3809910913        0.3708049742 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79892 E=    -119.949586588720     steps=  103 RMS= 0.75237E-02 Markov E=    -120.805579715853     t=     4724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79893 E=    -118.918127478077     steps=   88 RMS= 0.73846E-02 Markov E=    -120.805579715853     t=     4724.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79894 E=    -119.799265186911     steps=   90 RMS= 0.60648E-02 Markov E=    -120.805579715853     t=     4724.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79895 E=    -120.078705389765     steps=   97 RMS= 0.73358E-02 Markov E=    -120.805579715853     t=     4724.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79896 E=    -120.805123401103     steps=   61 RMS= 0.79077E-02 Markov E=    -120.805579715853     t=     4725.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79897 E=    -120.796410058087     steps=   76 RMS= 0.52111E-02 Markov E=    -120.805123401103     t=     4725.0
guidesymopt> initial guidesym value for identity orientation=    -20.42439546    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50306958    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65281930     iterations=    26 aa    -0.316058E-01    -2.30757       -0.708093    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41116723     iterations=    13 aa     -1.31034       -0.656572         2.06664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44480324     iterations=    10 aa    -0.409766       -0.994641        -1.96545    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02834873     iterations=    30 aa    -0.422922       -0.509063        -2.38806    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.65281930     iterations=    29 aa      2.23416         1.71488         1.41589    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65281930     iterations=    14 aa      1.81168        -1.30157        0.336877    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27846310     iterations=     7 aa      1.47765       -0.605995       -0.526735    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18903967     iterations=    10 aa     -1.15106       -0.361249         1.05935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.06904853     iterations=    15 aa     -2.23445       -0.145562        0.616276    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65281930     iterations=     8 aa     0.892805        0.934592        -2.53566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21921029     iterations=    10 aa     0.188870        -1.23800       -0.943125    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95183126     iterations=     7 aa     0.836697       -0.641049         1.34892    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44480324     iterations=    13 aa      1.08672        0.493557         2.41293    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.66558204     iterations=    10 aa      2.17099         1.05880       -0.574551E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65281930     iterations=    12 aa     -2.02718        -1.83537        -1.36890    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26501708     iterations=    14 aa    -0.769447E-01   -0.437141        0.445033E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27846310     iterations=    12 aa     -1.38899       -0.903010        0.976311    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06904853     iterations=     8 aa     -1.68258         1.38609       -0.234727    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.48914380     iterations=    17 aa      2.02591        -1.77862        -1.43838    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.56853129     iterations=    10 aa    -0.916124       -0.733814         2.82190    
guidesymopt> BEST orientation guidesym value     -21.48914380     for aa      2.025907650        -1.778616751        -1.438376595     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7964101     RMS=    0.5211100480E-02
guidesymcheck> mean and sd:         0.3670799655        0.3688152227 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.6207134724        1.6207134724       -3.4887504684
      19        1.8291835833        1.8291835833       -3.7219830568
guidesymcheck> suggest replacing atom       19 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79898 E=     -120.8712367168 steps=   76 RMS= 0.58860E-02                               t=     4725.1
guidesymcheck> suggest replacing atom       44 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79899 E=     -119.9905582658 steps=  107 RMS= 0.69816E-02                               t=     4725.2
guidesymcheck> mean and sd:         0.3731746331        0.3577234585 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        1.4991015905        1.7847914087       -3.3892175853
guidesymcheck> new minimum improves the energy from     -120.7964101     to     -120.8712367    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79900 E=    -120.664715636260     steps=   61 RMS= 0.54180E-02 Markov E=    -120.871236716849     t=     4725.2
guidesymopt> initial guidesym value for identity orientation=    -20.28501162    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37073957    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14204671     iterations=    12 aa    -0.151650         2.27977        -1.27331    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.14204671     iterations=     5 aa    -0.316415        -1.47591        -2.30914    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29112043     iterations=    13 aa      1.59379       -0.826444         1.76017    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.37073957     iterations=     9 aa     0.201787E-01   -0.558931E-01    0.736412    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.58805018     iterations=    13 aa     0.835738         2.28494        -1.12733    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14204671     iterations=     8 aa     0.194937E-01     2.32772        -1.34726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28503446     iterations=    11 aa    -0.464839        -1.49162        -1.73314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18345589     iterations=    15 aa    -0.483011         1.32504        0.304701    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27901227     iterations=     9 aa     0.186163        -1.83155        0.987151    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04539615     iterations=     9 aa     0.450779        0.123061         2.93506    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.68336094     iterations=     9 aa      2.17345        0.519620       -0.637304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.70705171     iterations=    12 aa     0.946957       -0.805572        -2.58861    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93836898     iterations=     8 aa      1.71878       -0.188856E-01     1.63273    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.61439510     iterations=    10 aa    -0.143755        -2.24993        0.960415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58805018     iterations=     8 aa     0.137101         2.29987       -0.851938    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.70705171     iterations=    26 aa     -1.73010        -1.44617       -0.215787E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.70705171     iterations=    23 aa     -2.29222         1.19699        -1.14359    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14204671     iterations=     9 aa     0.661860         2.41664        -1.57229    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31257931     iterations=     8 aa     -1.20346        0.482349        -1.36129    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.68336094     iterations=    15 aa     0.168506        -1.10927         1.67729    
guidesymopt> BEST orientation guidesym value     -21.68336094     for aa     0.1685056290        -1.109267069         1.677285852     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6647156     RMS=    0.5418033673E-02
guidesymcheck> mean and sd:         0.3427520759        0.3355494442 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.6505449211        1.6505449211       -3.2052658221
guidesymcheck> mean and sd:         0.3112124539        0.2783017582 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.1892058518        2.8397507728       -3.2052658221
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79901 E=    -120.286351687056     steps=   92 RMS= 0.78783E-02 Markov E=    -120.664715636260     t=     4725.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79902 E=    -120.332206303435     steps=   99 RMS= 0.54240E-02 Markov E=    -120.664715636260     t=     4725.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79903 E=    -119.487441964771     steps=   95 RMS= 0.61568E-02 Markov E=    -120.664715636260     t=     4725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79904 E=    -119.817850825185     steps=   80 RMS= 0.60538E-02 Markov E=    -120.664715636260     t=     4725.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79905 E=    -120.032980252134     steps=   99 RMS= 0.60866E-02 Markov E=    -120.664715636260     t=     4725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79906 E=    -119.553135403959     steps=   79 RMS= 0.79126E-02 Markov E=    -120.664715636260     t=     4725.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79907 E=    -120.585785852930     steps=   98 RMS= 0.60628E-02 Markov E=    -120.664715636260     t=     4725.6
guidesymopt> initial guidesym value for identity orientation=    -20.20150849    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.28407293    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04290134     iterations=     7 aa      1.36959         1.47489         2.50922    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54854203     iterations=    16 aa     0.787423        0.519587       -0.352824    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.28407293     iterations=    12 aa     -3.02568        0.877190        0.740863E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.51200559     iterations=    15 aa      1.07549        0.853350         2.68607    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20674507     iterations=    13 aa      2.11960        -2.18254        0.905456    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.46903713     iterations=    20 aa      2.32866       -0.354666        -1.04398    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36679751     iterations=     8 aa     -1.36285        0.333417         1.59176    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.46903713     iterations=    13 aa     -1.09370        0.983237        -2.69519    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04290134     iterations=    11 aa     -1.91465        -1.21652         1.77821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17940087     iterations=     8 aa     0.635320         2.41907        -1.66207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35689103     iterations=    11 aa    -0.442782        0.860978       -0.564243    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04290134     iterations=     8 aa     -1.53687        0.945287        0.350793    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22343700     iterations=    10 aa      2.84792        0.704911        -1.28355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17940087     iterations=    15 aa     0.346427        -1.30207        -1.61168    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17940087     iterations=    12 aa     -1.78574        0.812303       -0.595282E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.54854203     iterations=    18 aa     0.906414        0.330931       -0.783206    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20674507     iterations=     7 aa     -2.27363        -1.20175       -0.172759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54854203     iterations=    13 aa    -0.812105        -2.09253        0.470688    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27119241     iterations=     8 aa      1.17172         1.30495         1.16821    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.46903713     iterations=     8 aa    -0.193506E-01     2.28529        0.877472    
guidesymopt> BEST orientation guidesym value     -21.46903713     for aa     -1.093702606        0.9832371064        -2.695189473     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.5857859     RMS=    0.6062808782E-02
guidesymcheck> mean and sd:         0.3679880492        0.3627539727 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3527650478        0.3501700554 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79908 E=    -120.092353905063     steps=  108 RMS= 0.60456E-02 Markov E=    -120.585785852930     t=     4725.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79909 E=    -119.905796727667     steps=  142 RMS= 0.74344E-02 Markov E=    -120.585785852930     t=     4725.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79910 E=    -119.907414812674     steps=  125 RMS= 0.48480E-02 Markov E=    -120.585785852930     t=     4725.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79911 E=    -120.931627039357     steps=  146 RMS= 0.75643E-02 Markov E=    -120.585785852930     t=     4725.9
guidesymopt> initial guidesym value for identity orientation=    -20.22506767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31329362    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.73838657     iterations=    11 aa    -0.885610        0.358344        0.719442    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45774088     iterations=    10 aa    -0.859283         2.29589         1.16992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36390567     iterations=    11 aa    -0.726596         1.95770        0.194605E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.73838657     iterations=    11 aa      2.05504       -0.888054        0.402872    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05507010     iterations=    11 aa     0.680236        -1.75845        0.316250    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44952878     iterations=    17 aa     -1.89601         2.03086        -1.08112    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71728437     iterations=    16 aa     -2.01168       -0.956466       -0.282994    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.45774088     iterations=    13 aa     -1.11959        0.835350        -2.60167    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71728437     iterations=     8 aa     -1.94131         1.93597        -1.36832    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.45774088     iterations=    13 aa     -1.08484       -0.252724E-01    -1.45747    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45267721     iterations=     7 aa     -1.16665        -1.91404        -1.18149    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45267721     iterations=    18 aa     -1.27910        0.243946         1.66868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30194535     iterations=    16 aa    -0.352668        -2.14344        -2.36358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06827236     iterations=    13 aa     -1.08582        -1.23960       -0.329343    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.45774088     iterations=    12 aa     -1.12444        0.150185        -1.73539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30194535     iterations=     8 aa      1.48852        0.920959E-02    0.198456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71728437     iterations=    20 aa     0.832366        0.428581       -0.416473    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58363415     iterations=    12 aa     -2.37864        -1.25685         1.18204    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44952878     iterations=    24 aa     0.126619        0.854552         1.68515    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61157154     iterations=     8 aa     -2.18733        -1.50171         1.34036    
guidesymopt> BEST orientation guidesym value     -21.45774088     for aa    -0.8592826495         2.295894247         1.169923962     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9316270     RMS=    0.7564340661E-02
guidesymcheck> mean and sd:         0.3473803358        0.3812877740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.0911159324        2.0911159324       -3.1101849993
guidesymcheck> mean and sd:         0.3368909763        0.3173632398 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79912 E=    -119.833517685139     steps=  100 RMS= 0.77991E-02 Markov E=    -120.931627039357     t=     4726.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79913 E=    -120.495310938151     steps=   82 RMS= 0.53354E-02 Markov E=    -120.931627039357     t=     4726.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79914 E=    -118.946826280387     steps=   81 RMS= 0.73755E-02 Markov E=    -120.931627039357     t=     4726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79915 E=    -120.571579751878     steps=   72 RMS= 0.50402E-02 Markov E=    -120.931627039357     t=     4726.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79916 E=    -120.750606928374     steps=  113 RMS= 0.61082E-02 Markov E=    -120.931627039357     t=     4726.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79917 E=    -119.793096297639     steps=   86 RMS= 0.69668E-02 Markov E=    -120.931627039357     t=     4726.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79918 E=    -119.908159916652     steps=  111 RMS= 0.50896E-02 Markov E=    -120.931627039357     t=     4726.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79919 E=    -120.710611225198     steps=   99 RMS= 0.73411E-02 Markov E=    -120.931627039357     t=     4726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79920 E=    -120.449636604867     steps=   97 RMS= 0.68924E-02 Markov E=    -120.931627039357     t=     4726.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79921 E=    -120.391383080937     steps=   93 RMS= 0.67316E-02 Markov E=    -120.931627039357     t=     4726.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79922 E=    -121.026852107617     steps=   81 RMS= 0.42638E-02 Markov E=    -120.931627039357     t=     4726.5
guidesymopt> initial guidesym value for identity orientation=    -20.27665608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89449891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37523515     iterations=    14 aa      1.51223       -0.676392E-01    0.135532    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39792447     iterations=    17 aa     0.505760        -1.13079         2.08546    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.72126378     iterations=     8 aa     0.708866        0.795263        0.316528    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.60466925     iterations=     9 aa      2.04600        0.145020        0.989221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.39792447     iterations=     8 aa     -1.17048        0.366563        -2.04097    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49150016     iterations=     9 aa    -0.435687         2.03647       -0.178744    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08555948     iterations=     9 aa     -1.19156         1.34222        -1.53126    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.89449891     iterations=     9 aa    -0.785631        0.536745        0.296206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60466925     iterations=    15 aa      1.35163        -1.36081       -0.140256    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10547254     iterations=     7 aa    -0.239932        -2.77873        -1.19651    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.15201135     iterations=    11 aa      1.95005        -1.25503        -2.27430    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62965163     iterations=     8 aa     0.997944        -1.74160        0.856033E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.62965163     iterations=    11 aa    -0.556837        0.990128        0.104857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35144850     iterations=    14 aa    -0.401377E-01   -0.446026E-01   -0.144348    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.39792447     iterations=     7 aa     -1.15299        0.781022        -2.53023    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51061054     iterations=    15 aa    -0.990769         2.90176        -1.18182    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.39792447     iterations=    13 aa      2.05843        0.764603       -0.547335    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.73155915     iterations=     9 aa    -0.548044        -2.19437        0.652341    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.39792447     iterations=    12 aa    -0.412796       -0.925651        0.585920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34703015     iterations=    12 aa      2.04964       -0.703348       -0.703386    
guidesymopt> BEST orientation guidesym value     -21.39792447     for aa     -1.170484631        0.3665629867        -2.040973244     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0268521     RMS=    0.4263770136E-02
guidesymcheck> mean and sd:         0.3271901851        0.2891547916 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3453606477        0.3503250825 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        1.4240948031        2.3316217195       -3.5345909219
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79923 E=    -120.282147771461     steps=   86 RMS= 0.71177E-02 Markov E=    -121.026852107617     t=     4726.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79924 E=    -121.025995104624     steps=   64 RMS= 0.54523E-02 Markov E=    -121.026852107617     t=     4726.6
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79925 E=    -120.187957533565     steps=  136 RMS= 0.59261E-02 Markov E=    -121.025995104624     t=     4726.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79926 E=    -120.449522387903     steps=   74 RMS= 0.64283E-02 Markov E=    -121.025995104624     t=     4726.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79927 E=    -119.887316472313     steps=  103 RMS= 0.56968E-02 Markov E=    -121.025995104624     t=     4726.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79928 E=    -121.006216544584     steps=   69 RMS= 0.64021E-02 Markov E=    -121.025995104624     t=     4726.8
guidesymopt> initial guidesym value for identity orientation=    -20.27915608    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04313836    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.92072447     iterations=    18 aa    -0.333781         1.14735         1.98262    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.73397210     iterations=    14 aa     -2.39106        -1.30748         1.16121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73397210     iterations=    13 aa     0.502621       -0.654103       -0.133229    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56021057     iterations=    14 aa    -0.665978        -1.00624        -1.68404    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37211256     iterations=     8 aa     0.228336        -1.31755        0.691029    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56021057     iterations=    11 aa    -0.157805        -1.07990       -0.905850    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04313836     iterations=    19 aa     0.653354         1.08981        -2.45223    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.04313836     iterations=     5 aa    -0.633331        0.692490       -0.142133    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.31529501     iterations=    26 aa      1.03879        -1.05924         2.74939    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.73397210     iterations=    14 aa     -2.50866       -0.517731        0.970493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73397210     iterations=    12 aa     0.657728         2.44688       -0.925084    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.27997024     iterations=     8 aa     0.522582       -0.474370E-01    -1.45461    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.31529501     iterations=    14 aa     0.211836         2.25250        0.778438    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.92072447     iterations=    10 aa     -2.22556         1.22011        -1.29540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56021057     iterations=    13 aa      1.81755         1.62935        -1.31533    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10219977     iterations=     7 aa    -0.964854        0.698441        -1.23047    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.31529501     iterations=    10 aa    -0.520959       -0.851530        0.432891    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09527120     iterations=     8 aa      1.78691         2.48472       -0.655774    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.92072447     iterations=    10 aa      1.07699       -0.861679        -2.54617    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.25204849     iterations=     9 aa      1.17023        -1.20682        -1.46078    
guidesymopt> BEST orientation guidesym value     -21.31529501     for aa      1.038791585        -1.059235748         2.749392480     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0062165     RMS=    0.6402067617E-02
guidesymcheck> mean and sd:         0.3456023309        0.2821420471 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3536657069        0.3481837282 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.4359141619        2.1907982451       -3.9515227544
      59        1.9045653311        2.7374365660       -3.4205565499
guidesymcheck> suggest replacing atom       59 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79929 E=     -120.0302445032 steps=   72 RMS= 0.79624E-02                               t=     4726.9
guidesymcheck> suggest replacing atom       51 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79930 E=     -120.6390780565 steps=  119 RMS= 0.70267E-02                               t=     4727.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79931 E=    -119.564129588679     steps=  130 RMS= 0.73982E-02 Markov E=    -121.006216544584     t=     4727.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79932 E=    -120.935699779582     steps=   88 RMS= 0.62913E-02 Markov E=    -121.006216544584     t=     4727.1
guidesymopt> initial guidesym value for identity orientation=    -19.98131577    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82052326    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.95224658     iterations=    12 aa     -1.09511        0.807030         1.45787    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.99188785     iterations=     9 aa      1.43402        0.231062        -2.46155    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.82052326     iterations=    10 aa     0.221618        -2.30209       -0.784636    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.02715030     iterations=    11 aa    -0.306383       -0.988931        0.894497    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.95988206     iterations=    10 aa      1.67776         2.18647        0.453331    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.02715030     iterations=    11 aa      2.11989        0.598896       -0.580550    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31216199     iterations=     8 aa     -2.77328       -0.555996        0.896768    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92313318     iterations=     9 aa      1.77865         1.85975        0.915278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20969488     iterations=     8 aa    -0.396577E-02     1.47768       -0.105612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90034190     iterations=     8 aa    -0.377589         1.27285        -1.98033    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.02715030     iterations=    17 aa     0.414650         2.18919        0.688081    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.82052326     iterations=    14 aa    -0.486806        -2.38677        -1.06488    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61138275     iterations=    12 aa      1.07280       -0.211076E-01    -1.40365    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38814530     iterations=     8 aa     -1.62296         1.38947        0.616446    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.82052326     iterations=    11 aa      2.31285        0.952529         1.16820    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.67812053     iterations=     6 aa      2.77199       -0.921198        0.884414    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.02715030     iterations=    13 aa      1.00384         1.91934        0.357930    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.82052326     iterations=    10 aa    -0.568796        0.764757       -0.330086    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.02715030     iterations=    13 aa     0.271165        -1.14664         1.84667    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.82052326     iterations=    13 aa    -0.299305        0.941624       -0.940553    
guidesymopt> BEST orientation guidesym value     -21.02715030     for aa     0.4146498271         2.189188530        0.6880814943     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.9356998     RMS=    0.6291251307E-02
guidesymcheck> mean and sd:         0.3964189296        0.3892092758 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.2220724259        2.2220724259       -3.6222335648
guidesymcheck> mean and sd:         0.3640240983        0.2763477045 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79933 E=    -120.546850130210     steps=   67 RMS= 0.76063E-02 Markov E=    -120.935699779582     t=     4727.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79934 E=    -121.004142541490     steps=   69 RMS= 0.77123E-02 Markov E=    -120.935699779582     t=     4727.2
guidesymopt> initial guidesym value for identity orientation=    -20.26228636    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.02208160    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51688386     iterations=     7 aa      1.19624        -2.29997        -1.43710    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.49497314     iterations=     8 aa      1.19830         1.16947        -1.38778    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.49497314     iterations=     7 aa      1.66862        0.795625        -1.85674    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.34424904     iterations=    15 aa    -0.578563         2.33162         1.10843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.91368216     iterations=     9 aa      1.11938       -0.655045        -2.30270    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.40831583     iterations=     9 aa     -1.53502        0.533164       -0.258029    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12713671     iterations=     6 aa      1.48181        -1.30188       -0.997177    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23698818     iterations=    10 aa     -1.91477       -0.474015        0.738206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51688386     iterations=    10 aa      2.05558       -0.856691       -0.801825    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21665672     iterations=     8 aa     0.309928        -1.10770        -1.90419    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38590597     iterations=    12 aa    -0.677929        -1.14020       -0.525355    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.72629697     iterations=     9 aa    -0.529698       -0.919431        -2.31193    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.34424904     iterations=    16 aa     -1.13975        0.567499        -2.24037    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64586455     iterations=     9 aa     0.455906       -0.490067        0.520241    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91368216     iterations=    10 aa     0.747512        0.651319       -0.737410E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49497314     iterations=     7 aa     0.762279E-01    -1.63998       -0.586789E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53125180     iterations=    15 aa      2.44638         1.66567         1.17471    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.64586455     iterations=     7 aa    -0.491701       -0.653945        -2.14891    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.02208160     iterations=     8 aa     0.291808         1.09226        -1.97034    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.40831583     iterations=     6 aa     0.851273        -1.46750        -1.37000    
guidesymopt> BEST orientation guidesym value     -21.34424904     for aa     -1.139750319        0.5674994684        -2.240367217     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0041425     RMS=    0.7712341934E-02
guidesymcheck> mean and sd:         0.3450630299        0.2844219015 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3503797108        0.3456972181 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        1.4093363823        2.1624746023       -3.9442877683
      59        1.8706268123        2.7320115395       -3.4192139112
guidesymcheck> suggest replacing atom       59 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79935 E=     -120.0148724452 steps=   73 RMS= 0.63781E-02                               t=     4727.3
guidesymcheck> suggest replacing atom       51 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79936 E=     -120.6418211745 steps=  128 RMS= 0.60157E-02                               t=     4727.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79937 E=    -119.613550388588     steps=   77 RMS= 0.72288E-02 Markov E=    -121.004142541490     t=     4727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79938 E=    -120.296083037304     steps=   71 RMS= 0.68381E-02 Markov E=    -121.004142541490     t=     4727.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79939 E=    -119.428326348560     steps=   72 RMS= 0.73742E-02 Markov E=    -121.004142541490     t=     4727.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79940 E=    -121.024882171922     steps=   85 RMS= 0.64509E-02 Markov E=    -121.004142541490     t=     4727.5
guidesymopt> initial guidesym value for identity orientation=    -20.28564019    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39513186    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.39341353     iterations=     8 aa     0.612894        -1.64458        -1.64289    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12124342     iterations=     7 aa     -1.50808        0.469405         2.57350    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96174879     iterations=    11 aa      2.32559        0.940917         1.15265    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39513186     iterations=    10 aa     0.185171E-02   -0.714563E-01    0.904731    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49926125     iterations=    12 aa     -1.03465         1.82568        0.183496    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24222493     iterations=    23 aa      2.43916       -0.727009        -1.87339    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.79940373     iterations=     8 aa     -2.38243        -1.30837         1.16443    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.21098915     iterations=     8 aa     0.219541       -0.845884         1.00629    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.96174879     iterations=     7 aa      1.85795         2.14164         1.43363    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69987889     iterations=    11 aa      1.25228        -2.25534         1.35253    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.96174879     iterations=     9 aa     0.583430        -2.19899       -0.609153    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62193645     iterations=    11 aa     0.701728E-01     2.24651         1.31134    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.96174879     iterations=     9 aa      2.30473       -0.165703        0.737172    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69987889     iterations=    19 aa    -0.424200         1.16071         2.10820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39513186     iterations=    11 aa      2.33400        -2.13203       -0.103884    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30186699     iterations=    11 aa    -0.340873       -0.957441        0.814736    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11614548     iterations=     8 aa     0.238229         1.91826        -2.03950    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46337894     iterations=    18 aa      2.48610        -1.35736       -0.854581    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.96174879     iterations=    16 aa      2.27280       -0.300901        0.676235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23004251     iterations=    13 aa     0.862862        -1.59509       -0.788793    
guidesymopt> BEST orientation guidesym value     -21.30186699     for aa    -0.3408730979       -0.9574413257        0.8147356846     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.0248822     RMS=    0.6450939787E-02
guidesymcheck> mean and sd:         0.3502704858        0.2892206623 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.2934202847        1.2934202847       -3.5438736863
guidesymcheck> mean and sd:         0.3491543731        0.3234062280 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        1.9446537679        2.7769980119       -3.2039882679
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79941 E=    -120.021258726180     steps=   85 RMS= 0.56656E-02 Markov E=    -121.024882171922     t=     4727.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79942 E=    -120.711991044905     steps=   84 RMS= 0.76854E-02 Markov E=    -121.024882171922     t=     4727.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79943 E=    -120.935388547882     steps=   68 RMS= 0.69309E-02 Markov E=    -121.024882171922     t=     4727.7
guidesymopt> initial guidesym value for identity orientation=    -20.10956741    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22696984    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.05064825     iterations=     7 aa      1.59342         1.43274       -0.571648E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.81906149     iterations=    16 aa     -1.02727       -0.347615E-01     1.43573    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60472621     iterations=    17 aa     0.959582        0.182114         2.03591    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.05064825     iterations=    19 aa     -1.10956        0.392175E-01    -1.48238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18410570     iterations=    13 aa      1.37724         1.30819       -0.866521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41391607     iterations=    17 aa      1.93264        0.140028E-01   -0.983023    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05064825     iterations=    12 aa     0.392882         2.19382        0.699258    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81906149     iterations=    12 aa    -0.826773        0.451153        0.456802    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00756313     iterations=    12 aa     -2.02467       -0.892846       -0.367391    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05064825     iterations=     8 aa     0.300124         2.22131        0.745566    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38036980     iterations=    13 aa      1.14297         1.13100        -1.38500    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81906149     iterations=    16 aa     0.796910         1.06953        -2.63413    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32756437     iterations=    10 aa     -1.71782       -0.181211        0.397355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07508458     iterations=     8 aa     0.125476E-01   -0.490703        -1.81643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04555046     iterations=     7 aa      1.02107        0.768302        -1.20292    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30082538     iterations=    17 aa      1.57903       -0.201031        0.352259    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.03642185     iterations=    12 aa    -0.216003         1.44779        -2.21933    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.60472621     iterations=     6 aa     -2.50978        0.317329E-01    0.826958    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30082538     iterations=     5 aa      1.51920        0.885189         1.34130    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38036980     iterations=     7 aa     -1.17706        -1.40605        -1.12427    
guidesymopt> BEST orientation guidesym value     -21.05064825     for aa     0.3928822521         2.193820454        0.6992578603     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9353885     RMS=    0.6930888859E-02
guidesymcheck> mean and sd:         0.3975342953        0.4028222006 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.6134142116        2.6134142116       -3.7128781926
guidesymcheck> mean and sd:         0.3750087325        0.2853939606 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79944 E=    -119.410059210906     steps=   73 RMS= 0.77159E-02 Markov E=    -120.935388547882     t=     4727.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79945 E=    -120.935252365848     steps=   86 RMS= 0.70042E-02 Markov E=    -120.935388547882     t=     4727.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79946 E=    -120.935786980912     steps=   64 RMS= 0.69951E-02 Markov E=    -120.935252365848     t=     4727.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79947 E=    -119.714345023552     steps=  126 RMS= 0.68868E-02 Markov E=    -120.935786980912     t=     4727.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79948 E=    -120.688653327160     steps=  120 RMS= 0.52313E-02 Markov E=    -120.935786980912     t=     4728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79949 E=    -119.851267995135     steps=   97 RMS= 0.73555E-02 Markov E=    -120.935786980912     t=     4728.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79950 E=    -120.503049914672     steps=   80 RMS= 0.72997E-02 Markov E=    -120.935786980912     t=     4728.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79951 E=    -120.972405116321     steps=   93 RMS= 0.57531E-02 Markov E=    -120.935786980912     t=     4728.1
guidesymopt> initial guidesym value for identity orientation=    -19.93710539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.36161341    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.38618570     iterations=     7 aa    -0.541018        -1.19903        -1.97143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16968918     iterations=    13 aa     0.152278        0.284429        0.906523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.13470137     iterations=    11 aa      1.51378        0.835884        -1.85909    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.97676846     iterations=     8 aa     -2.32287        0.761722        -1.13155    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03095547     iterations=    16 aa      2.01451         1.37132       -0.743155    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.31862408     iterations=    19 aa    -0.497510         1.80402        -2.67336    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36333413     iterations=    11 aa      1.25325       -0.393824         1.39813    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91748017     iterations=    11 aa      1.19768        -1.82890        0.701752    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.90358726     iterations=    14 aa     0.737681        -3.24294        -1.52066    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36333413     iterations=     7 aa      1.25457       -0.391664         1.40129    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.38618570     iterations=     9 aa     -1.49538         1.42338        0.144915    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12097115     iterations=     9 aa     -1.73500        0.208294        0.980747E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.97676846     iterations=    15 aa     -2.31394        0.837986        -1.15751    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.90358726     iterations=     9 aa    -0.940735       -0.386896       -0.728899    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14129095     iterations=    12 aa     0.399840       -0.447843E-01    0.885593    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.31862408     iterations=    10 aa     0.335095         2.18161         1.35533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05418417     iterations=     7 aa     -1.39643        0.211271       -0.257855E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12097115     iterations=     9 aa    -0.890878         1.72685        -1.28381    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.90358726     iterations=    11 aa      2.12279        -1.58981        -1.42173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95024437     iterations=     8 aa     0.885554        0.399390         1.26363    
guidesymopt> BEST orientation guidesym value     -20.97676846     for aa     -2.322867986        0.7617215754        -1.131552673     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9724051     RMS=    0.5753072436E-02
guidesymcheck> mean and sd:         0.3687760444        0.3005156140 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        1.2786542559        1.2786542559       -4.0663400614
guidesymcheck> mean and sd:         0.3614325576        0.3102710790 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      59        1.3211120828        2.2478523332       -3.7674416403
       6        1.4207033760        2.1252303113       -3.6897207230
guidesymcheck> suggest replacing atom        6 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79952 E=     -120.9781785789 steps=   44 RMS= 0.75928E-02                               t=     4728.2
guidesymcheck> suggest replacing atom       59 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79953 E=     -120.9794147352 steps=   56 RMS= 0.52699E-02                               t=     4728.2
guidesymcheck> new minimum improves the energy from     -120.9724051     to     -120.9781786    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79954 E=    -120.472509142056     steps=  132 RMS= 0.48069E-02 Markov E=    -120.978178578853     t=     4728.3
guidesymopt> initial guidesym value for identity orientation=    -20.01640463    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.86720928    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05240465     iterations=    10 aa    -0.973261        -2.65259        0.236712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.60586112     iterations=     8 aa     -2.21605        0.520128        0.573202    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.96264810     iterations=    20 aa      1.57586         1.46903       -0.476207E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.86720928     iterations=    12 aa     0.737710        0.624422       -0.152289    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37922192     iterations=     8 aa    -0.679197        -2.41283        -1.16852    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.94660792     iterations=     5 aa    -0.393376        0.472426       -0.370753    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94031493     iterations=    11 aa      2.23010        0.407480        0.407134    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07932786     iterations=    16 aa     -1.23136        -1.48129         2.16243    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.86720928     iterations=    10 aa      1.06814       -0.143374E-01    -1.46005    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22334986     iterations=    10 aa      1.75608         2.49769        0.616531E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00475030     iterations=    11 aa    -0.991885         1.50134        -1.72294    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.96264810     iterations=     8 aa     -1.19220         2.24488         1.30578    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22334986     iterations=    12 aa     0.412723         3.05228        0.117463    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09568497     iterations=     8 aa     0.127193E-01    -1.58488        0.112420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94741267     iterations=    19 aa      2.28877        -1.13543         1.42303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91199785     iterations=    12 aa     0.173808        0.284090E-01    -2.36072    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94741267     iterations=    11 aa      2.23838        -1.19006         1.40251    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09457599     iterations=    13 aa     -1.09533         1.10762         1.09205    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.80717178     iterations=     8 aa     0.193111        -1.83739         1.74126    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.08002055     iterations=    12 aa     0.392776        -2.14320        -1.74523    
guidesymopt> BEST orientation guidesym value     -20.96264810     for aa     -1.192199306         2.244878487         1.305780851     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9781786     RMS=    0.4806860497E-02
guidesymcheck> mean and sd:         0.4236662960        0.4047191455 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      44        1.7298336016        1.7298336016       -4.0293966762
      59        2.1814188267        2.1814188267       -3.7233369924
guidesymcheck> suggest replacing atom       59 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79955 E=     -120.2445095557 steps=  120 RMS= 0.77964E-02                               t=     4728.4
guidesymcheck> suggest replacing atom       44 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      79956 E=     -119.5400206387 steps=   57 RMS= 0.61623E-02                               t=     4728.4
guidesymcheck> mean and sd:         0.4049521760        0.3525696756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8770913557        2.1259081829       -3.6277432220
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79957 E=    -120.333332203606     steps=   82 RMS= 0.57364E-02 Markov E=    -120.978178578853     t=     4728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79958 E=    -120.181285511285     steps=  115 RMS= 0.67140E-02 Markov E=    -120.978178578853     t=     4728.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79959 E=    -119.114145875554     steps=   81 RMS= 0.72182E-02 Markov E=    -120.978178578853     t=     4728.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79960 E=    -120.979082739304     steps=   62 RMS= 0.75753E-02 Markov E=    -120.978178578853     t=     4728.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79961 E=    -119.703248517610     steps=  109 RMS= 0.76005E-02 Markov E=    -120.979082739304     t=     4728.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79962 E=    -120.170865938932     steps=  148 RMS= 0.70755E-02 Markov E=    -120.979082739304     t=     4728.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79963 E=    -120.417191112318     steps=   68 RMS= 0.79079E-02 Markov E=    -120.979082739304     t=     4728.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79964 E=    -120.817433226843     steps=   95 RMS= 0.45730E-02 Markov E=    -120.979082739304     t=     4728.8
guidesymopt> initial guidesym value for identity orientation=    -20.03088739    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70383395    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70383395     iterations=     8 aa    -0.917501        0.762558       -0.776006E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09450924     iterations=    10 aa     0.793700E-01   -0.183915        -1.84872    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.27582533     iterations=    12 aa      1.13520         1.82014        0.270283    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.71942588     iterations=    11 aa     -2.23565        -1.46314         1.27767    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96146446     iterations=    10 aa     0.498416       -0.457735         2.31531    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.27582533     iterations=    13 aa      2.26470        0.642917E-01   -0.856280    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78316489     iterations=    16 aa     0.113023         1.04866         1.29282    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90381440     iterations=    12 aa     0.452227         1.18940         2.11358    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78316489     iterations=    15 aa     0.117446         1.04714         1.28501    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.18372505     iterations=    10 aa     0.841102         1.33575         1.44683    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96146446     iterations=     5 aa      1.57543         2.09956       -0.196617    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.71942588     iterations=    12 aa     -1.73602         1.40782        0.113099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03547227     iterations=     6 aa      1.57253        0.604865        -2.42404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18372505     iterations=    12 aa     -1.22483         1.56750        -1.44285    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70383395     iterations=     8 aa      1.32734        -1.43674       -0.232062    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32538864     iterations=     7 aa     0.191106E-01     1.98306       -0.612339    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78316489     iterations=    21 aa     -2.13646       -0.602291       -0.544879    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78316489     iterations=    11 aa     -1.34754        -1.70298        0.166376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.13450182     iterations=    11 aa     0.157537         2.33905        0.312275    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16517682     iterations=    15 aa    -0.131048       -0.537600E-01     1.15789    
guidesymopt> BEST orientation guidesym value     -21.27582533     for aa      2.264700361        0.6429168256E-01   -0.8562800716     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8174332     RMS=    0.4573042715E-02
guidesymcheck> mean and sd:         0.3664228505        0.3581139647 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3878134094        0.4034792509 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.8149932126        2.1706216432       -3.1170886770
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79965 E=    -120.545095636124     steps=   91 RMS= 0.79791E-02 Markov E=    -120.817433226843     t=     4728.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79966 E=    -119.863695258606     steps=  176 RMS= 0.64261E-02 Markov E=    -120.817433226843     t=     4729.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79967 E=    -119.890115697688     steps=  149 RMS= 0.63718E-02 Markov E=    -120.817433226843     t=     4729.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79968 E=    -119.497017453317     steps=   91 RMS= 0.58535E-02 Markov E=    -120.817433226843     t=     4729.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79969 E=    -118.937105971765     steps=  146 RMS= 0.67583E-02 Markov E=    -120.817433226843     t=     4729.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79970 E=    -120.777468593890     steps=  145 RMS= 0.73222E-02 Markov E=    -120.817433226843     t=     4729.3
guidesymopt> initial guidesym value for identity orientation=    -20.06001630    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75915435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08762344     iterations=    12 aa      2.30236        -2.07769        0.195515E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08762344     iterations=    12 aa    -0.568899E-01   -0.293667E-01     3.02708    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.75915435     iterations=    19 aa     -2.10016        -1.91980        -1.56255    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75915435     iterations=    14 aa      2.23437       -0.110224        0.769889    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.99479081     iterations=    17 aa     -1.00193       -0.286157       -0.925315    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02068606     iterations=     8 aa     -1.82330       -0.290914       -0.511926E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33583542     iterations=     8 aa     -1.77623        0.459630         1.82139    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.99479081     iterations=    19 aa    -0.358594         2.32071         1.03623    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75915435     iterations=     8 aa    -0.518011        0.885009       -0.582832    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06020607     iterations=     9 aa     0.559939       -0.639586        -2.30111    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.82938996     iterations=    10 aa     0.833894         1.99691       -0.666643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.75915435     iterations=    13 aa    -0.697357        0.731358       -0.159510    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.99479081     iterations=    10 aa     -2.58608         1.50808         1.58335    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.75915435     iterations=    20 aa     -1.12454       -0.635030         2.20810    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.75915435     iterations=    11 aa     -1.09586        -2.29230        -1.35039    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.75915435     iterations=    15 aa     -1.10739       -0.565873E-01     1.40162    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.06020607     iterations=    10 aa     0.646131       -0.407879        -1.75787    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.99479081     iterations=    19 aa    -0.659657       -0.753769        0.121758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.75915435     iterations=    10 aa     -1.14882        -2.28176        -1.36535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.75915435     iterations=    14 aa      2.21081         1.10289         1.26425    
guidesymopt> BEST orientation guidesym value     -20.99479081     for aa     -1.001927124       -0.2861565851       -0.9253147597     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.7774686     RMS=    0.7322234384E-02
guidesymcheck> mean and sd:         0.4149527518        0.3800714462 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.7893200093        1.7893200093       -3.2162994832
guidesymcheck> mean and sd:         0.4090138484        0.3604901203 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79971 E=    -119.858942560879     steps=   68 RMS= 0.54067E-02 Markov E=    -120.777468593890     t=     4729.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79972 E=    -119.469795950771     steps=   84 RMS= 0.58334E-02 Markov E=    -120.777468593890     t=     4729.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79973 E=    -121.015975286762     steps=   63 RMS= 0.66504E-02 Markov E=    -120.777468593890     t=     4729.5
guidesymopt> initial guidesym value for identity orientation=    -19.92289009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78387342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.77625289     iterations=    21 aa     0.294374         1.18550        -1.91027    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08087066     iterations=     8 aa     0.153299         1.34108        0.934478    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.05047883     iterations=    15 aa      2.25618        -1.10097        -1.29509    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10870583     iterations=    15 aa      1.22012        0.412822        0.217894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78387342     iterations=    12 aa     0.838128        0.485780       -0.459187    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.05047883     iterations=     9 aa      2.22960        0.257346       -0.758184    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71806946     iterations=    17 aa      1.05652        0.408439         2.11709    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92723989     iterations=     9 aa    -0.261475       -0.257962        -2.50961    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78387342     iterations=    13 aa     -2.10736       -0.720518       -0.498714    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.05047883     iterations=     9 aa    -0.336410       -0.976855        0.835447    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78387342     iterations=     8 aa     0.611105        -2.36313         1.10106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.78387342     iterations=    19 aa     -1.52916        -1.55696        0.226653E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.78387342     iterations=    12 aa     -1.16697        -1.85879        0.266665    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.71806946     iterations=     8 aa      1.04851        0.247407         1.87340    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00385311     iterations=    10 aa     0.159567        0.188016         2.12827    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41721729     iterations=    23 aa    -0.729626        0.385287        -1.99284    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08087066     iterations=    10 aa     0.952555        0.878982       -0.279611    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.76836634     iterations=     8 aa    -0.350681        0.388709        0.280727    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.05047883     iterations=    16 aa     0.972396E-01    -1.12475         1.58679    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77625289     iterations=    11 aa      2.18393         1.24439         1.34150    
guidesymopt> BEST orientation guidesym value     -21.05047883     for aa    -0.3364099884       -0.9768551247        0.8354469259     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0159753     RMS=    0.6650389229E-02
guidesymcheck> mean and sd:         0.4157111260        0.4013547868 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        1.8480061138        1.8480061138       -3.2084983148
guidesymcheck> mean and sd:         0.3904114667        0.3492864363 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79974 E=    -120.065255829849     steps=  102 RMS= 0.79196E-02 Markov E=    -121.015975286762     t=     4729.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79975 E=    -121.126940724503     steps=   78 RMS= 0.67357E-02 Markov E=    -121.015975286762     t=     4729.6
guidesymopt> initial guidesym value for identity orientation=    -20.09351452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68387099    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59941628     iterations=    10 aa    -0.324375       -0.801517         1.22713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06605322     iterations=    14 aa      1.22660         1.47673         1.44553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.42172637     iterations=    12 aa     0.287059        0.725168         1.26430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59941628     iterations=    14 aa     -2.44170         2.01169         1.27110    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90938489     iterations=     8 aa      1.27649         2.79471       -0.482625    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07304860     iterations=     8 aa      1.15473        0.635076        0.483045    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.43931563     iterations=    14 aa    -0.235847         1.09660         1.83023    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.70649607     iterations=    17 aa    -0.925934       -0.356050       -0.346083    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07304860     iterations=     8 aa      1.27436        0.269076       -0.198570E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.88765773     iterations=    16 aa     0.406401         1.51193        0.147859    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.16559739     iterations=     9 aa      2.14391        -2.19208       -0.439652E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.91246792     iterations=     9 aa     -1.89987         1.98450         1.49060    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.68387099     iterations=     9 aa     -1.12163       -0.322165         1.95153    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.43931563     iterations=    22 aa    -0.540158        -2.19062        0.609671    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91246792     iterations=    29 aa      1.18211         1.80459        0.244653    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06605322     iterations=     8 aa    -0.912613        -1.51247         1.80025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71688463     iterations=    15 aa    -0.237023        -1.06711        -1.85111    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20153253     iterations=    13 aa    -0.988937        -2.68093         1.24154    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.43931563     iterations=     8 aa     -1.90350        -1.10655       -0.284224    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.43931563     iterations=     8 aa     0.991364        -1.10029        -2.86213    
guidesymopt> BEST orientation guidesym value     -21.43931563     for aa    -0.5401584240        -2.190624976        0.6096705537     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1269407     RMS=    0.6735664942E-02
guidesymcheck> mean and sd:         0.3550706922        0.3935603823 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        1.8202806982        1.8202806982       -3.2234622759
guidesymcheck> mean and sd:         0.3567943846        0.3924834625 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.8878852610        2.8874771204       -3.5315608154
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79976 E=    -120.345037639119     steps=   85 RMS= 0.69948E-02 Markov E=    -121.126940724503     t=     4729.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79977 E=    -120.788391857407     steps=   69 RMS= 0.67379E-02 Markov E=    -121.126940724503     t=     4729.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79978 E=    -121.119607293546     steps=   55 RMS= 0.77788E-02 Markov E=    -121.126940724503     t=     4729.8
guidesymopt> initial guidesym value for identity orientation=    -20.20064452    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29479356    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27650058     iterations=     9 aa     -2.24932        0.473853        0.132677    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21136138     iterations=    22 aa    -0.699005        0.729564        -1.15020    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.29479356     iterations=    12 aa    -0.911265        0.375876        0.715952    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17223166     iterations=     9 aa    -0.703055       -0.472832        -1.22987    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04240159     iterations=    10 aa     0.337008         1.51908       -0.429986    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27650058     iterations=    11 aa     0.869160        0.134821        0.918905    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27650058     iterations=     7 aa     -1.41641         1.90393       -0.599237    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.18325590     iterations=    12 aa     0.509008        -1.13011         2.19277    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.92095933     iterations=    21 aa      3.06570         1.02433        -1.47865    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.92095933     iterations=    13 aa     0.654655         2.36837        -1.09691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.92095933     iterations=    12 aa     0.127881         2.35539       -0.902079    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.39031331     iterations=    11 aa     -2.02394       -0.891225       -0.401732    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.92095933     iterations=    17 aa     0.131926        -1.00522        -1.21110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91543360     iterations=    10 aa     0.566566        -1.57535         1.13677    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21136138     iterations=     8 aa      2.19674        0.257096        0.333893    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02521424     iterations=     7 aa     -1.80067         1.20480        -1.58348    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.29479356     iterations=    14 aa    -0.602848        -2.35763        -1.09664    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02267052     iterations=     9 aa    -0.563784E-01     1.92374        -2.15136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39825621     iterations=    11 aa      1.81955        -1.08018        -1.20265    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.92095933     iterations=    13 aa    -0.434260         2.23418       -0.655155    
guidesymopt> BEST orientation guidesym value     -21.39031331     for aa     -2.023935209       -0.8912247565       -0.4017324497     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1196073     RMS=    0.7778774952E-02
guidesymcheck> mean and sd:         0.3773917313        0.3922329065 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3852273156        0.4145263949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       8        1.7676338758        2.9797890179       -3.4000499754
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79979 E=    -121.190626149194     steps=  130 RMS= 0.73671E-02 Markov E=    -121.119607293546     t=     4729.9
guidesymopt> initial guidesym value for identity orientation=    -20.02136671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03211643    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.86157178     iterations=    21 aa     -1.04870         1.98890       -0.352369    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23960084     iterations=     8 aa     -1.24967        -1.14073         1.14062    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94408992     iterations=    11 aa    -0.204809         1.33651        0.831060E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.48064139     iterations=    13 aa    -0.971685       -0.220052        -1.02528    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.86157178     iterations=    12 aa     0.438277       -0.821695       -0.591274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.03211643     iterations=    11 aa     -1.11207       -0.265954         1.82953    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.03211643     iterations=    32 aa      1.12611        -1.87184       -0.293166    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.48064139     iterations=    16 aa    -0.211906E-03    -1.04805         1.45144    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.41102685     iterations=    14 aa    -0.126095E-01     1.05887         1.43282    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14504571     iterations=     9 aa     -1.77197         1.64560        -1.09727    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.03211643     iterations=    10 aa     0.245199E-01     1.08149        -1.49872    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.48064139     iterations=    10 aa      2.35652       -0.723098        -1.11467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03211643     iterations=    18 aa    -0.417628        0.900247       -0.668944    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.03211643     iterations=    11 aa    -0.472008        0.865362       -0.549816    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23960084     iterations=    14 aa    -0.776982        -1.71486         1.71600    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.23960084     iterations=    10 aa     0.894953        -1.60619        -1.60532    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.15869245     iterations=     9 aa    -0.357173         1.76427        0.467185    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.03211643     iterations=     6 aa    -0.994435        0.224325         1.00940    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.03211643     iterations=     8 aa      1.63335        -1.42896        0.614179E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.48064139     iterations=    11 aa      2.35266       -0.155504       -0.905966    
guidesymopt> BEST orientation guidesym value     -21.48064139     for aa      2.352656230       -0.1555039915       -0.9059659422     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1906261     RMS=    0.7367068266E-02
guidesymcheck> mean and sd:         0.3038678118        0.2544870009 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.2697920490        1.2697920490       -3.8874960099
guidesymcheck> mean and sd:         0.3094766965        0.2724964258 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.4537083731        2.7235004221       -3.8874960099
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79980 E=    -120.698008113691     steps=  190 RMS= 0.66313E-02 Markov E=    -121.190626149194     t=     4730.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79981 E=    -120.763490421344     steps=  181 RMS= 0.71256E-02 Markov E=    -121.190626149194     t=     4730.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79982 E=    -121.646551951566     steps=  101 RMS= 0.77485E-02 Markov E=    -121.190626149194     t=     4730.2
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -19.94082521    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.35608340    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14314114     iterations=    10 aa     0.674643        -1.02877       -0.999646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.63417904     iterations=     8 aa     -1.22765        -1.82088        0.247026    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.63417904     iterations=    13 aa      1.26684        -2.27417         1.30703    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.59134057     iterations=     9 aa     -1.80063         2.06389         1.42870    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.98953106     iterations=    10 aa      2.02723         1.98160        0.215620    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.59134057     iterations=    13 aa    -0.729134       -0.629801       -0.113448    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.59134057     iterations=     9 aa    -0.820135       -0.517288       -0.389201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92548584     iterations=     6 aa     -3.00968        0.901586E-01   -0.131152    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.41804676     iterations=    11 aa     -1.18962       -0.956105        -2.95486    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.59134057     iterations=    15 aa     0.677856        -1.10538         2.41992    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.59134057     iterations=    16 aa      2.25226        -1.23376        -1.28348    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.35608340     iterations=    10 aa      2.34176        0.812098         1.15710    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.20197266     iterations=    16 aa    -0.975976        -1.50435       -0.897117    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.59134057     iterations=     7 aa     -1.44115         2.20660         1.35074    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.35608340     iterations=     7 aa    -0.427316E-01    -2.33302       -0.873528    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.41804676     iterations=    20 aa    -0.988961        -1.01874        -2.76314    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.41804676     iterations=    15 aa      2.67065         1.46078        -1.50295    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92548584     iterations=    10 aa     0.158143        0.209443E-01   -0.870096    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.59134057     iterations=    12 aa     -1.10128        0.600773        -2.29571    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.35608340     iterations=     9 aa    -0.623941        0.727936       -0.144396    
guidesymopt> BEST orientation guidesym value     -21.63417904     for aa      1.266844005        -2.274172460         1.307027105     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.6465520     RMS=    0.7748475130E-02
guidesymcheck> mean and sd:         0.3072815284        0.3341623075 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3125512728        0.3497156313 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79983 E=    -121.645818480374     steps=  105 RMS= 0.67567E-02 Markov E=    -121.646551951566     t=     4730.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79984 E=    -121.733184091715     steps=   58 RMS= 0.73949E-02 Markov E=    -121.645818480374     t=     4730.3
guidesymopt> initial guidesym value for identity orientation=    -19.98584058    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58458543    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.01706355     iterations=    10 aa      3.03572       -0.539608        0.703910E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -22.05990151     iterations=     9 aa     -1.99553       -0.960279       -0.355382    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20452782     iterations=    11 aa      1.20736        0.464993         1.35850    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.58458543     iterations=    12 aa     0.532664E-01    -1.09201         1.57224    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.41825416     iterations=    17 aa     0.389566       -0.883669       -0.656622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.58458543     iterations=    10 aa      2.13418        0.617285       -0.537342    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.39724455     iterations=    14 aa     -1.07923       -0.793455         2.54022    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88642972     iterations=    12 aa    -0.598524         2.03463         2.09329    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.46374880     iterations=    15 aa     0.313033        0.778942        -1.41867    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -22.05990151     iterations=    22 aa      1.04082        0.667609E-02    -1.39407    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14995591     iterations=    12 aa    -0.316308         2.14739        -1.86952    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -22.05990151     iterations=    10 aa     -1.40773        -1.68347        0.122071    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.05990151     iterations=     6 aa     -2.34914        0.718475        -1.10344    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10294702     iterations=    13 aa     0.291515        -3.09514       -0.934325    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.41825416     iterations=    13 aa     -2.32496        -1.04462         1.22701    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.58458543     iterations=    11 aa      1.34972       -0.956195         3.07254    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.41825416     iterations=     9 aa      1.06216        0.583631E-01     1.56673    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.05990151     iterations=    24 aa     -2.36073        0.403079       -0.990708    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94520703     iterations=    11 aa     -1.72695       -0.881944        -1.37952    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01706355     iterations=    17 aa     0.469613E-01    0.837366E-01    -2.46864    
guidesymopt> BEST orientation guidesym value     -22.05990151     for aa     -1.407726764        -1.683467883        0.1220713358     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7331841     RMS=    0.7394922121E-02
guidesymcheck> mean and sd:         0.2605281973        0.3149042270 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      51        1.4797348257        1.4797348257       -3.9358169017
guidesymcheck> mean and sd:         0.2559826126        0.2963809701 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        1.1969273872        1.2209804536       -3.6609000454
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79985 E=    -121.416877880037     steps=  149 RMS= 0.78858E-02 Markov E=    -121.733184091715     t=     4730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79986 E=    -120.124431566747     steps=   88 RMS= 0.67790E-02 Markov E=    -121.733184091715     t=     4730.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79987 E=    -121.372341577101     steps=   82 RMS= 0.79366E-02 Markov E=    -121.733184091715     t=     4730.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.8135713        -122.6813038    
 Qu      79988 E=    -122.813571282659     steps=  136 RMS= 0.76494E-02 Markov E=    -121.733184091715     t=     4730.6
guidesymopt> initial guidesym value for identity orientation=    -19.84940285    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.63071910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.36738453     iterations=     9 aa    -0.824924        -2.28130       -0.692729    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.23450991     iterations=    16 aa      1.06496        0.763553         2.53493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87105708     iterations=     8 aa      2.98068        0.799194       -0.678307E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78983996     iterations=    11 aa     0.549029         1.70116         1.75638    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.54375709     iterations=    14 aa    -0.442509       -0.870393        0.611700    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.23450991     iterations=    16 aa    -0.551154         2.19554       -0.591669    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01428225     iterations=    10 aa      2.07717       -0.417319         1.64113    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.54375709     iterations=     9 aa      1.42310         1.65646        0.105184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.23450991     iterations=    15 aa    -0.578356        -1.08584        -2.30544    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83945102     iterations=    10 aa     0.692580        -2.27927        -1.19176    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.89268129     iterations=    12 aa    -0.538572         1.59845        -1.73938    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.60352692     iterations=     8 aa     0.854956        0.439484       -0.568797    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23450991     iterations=    12 aa     -2.37443       -0.570331         1.06336    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89268129     iterations=     6 aa    -0.748902E-01     1.87236        -2.13868    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.11602200     iterations=    10 aa      2.41372        0.760183       -0.753392    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88734094     iterations=    14 aa     -1.79604       -0.250349        0.500558    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.94816699     iterations=    16 aa      2.61343        0.143257       -0.178611    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.63071910     iterations=    12 aa     0.556007E-01     1.07163        -1.53322    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.54375709     iterations=    13 aa    -0.192730         2.35544        0.951148    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01428225     iterations=     9 aa     -1.76346        0.194654         2.05620    
guidesymopt> BEST orientation guidesym value     -21.63071910     for aa     0.5560072388E-01     1.071632764        -1.533223383     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.8135713     RMS=    0.7649440694E-02
guidesymcheck> mean and sd:         0.3222473877        0.3493807643 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3103397345        0.3333861483 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79989 E=    -121.789320247482     steps=   81 RMS= 0.78176E-02 Markov E=    -122.813571282659     t=     4730.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79990 E=    -121.879490567376     steps=   93 RMS= 0.70072E-02 Markov E=    -122.813571282659     t=     4730.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -122.9047398        -122.8135713    
 Qu      79991 E=    -122.904739768906     steps=   70 RMS= 0.64545E-02 Markov E=    -122.813571282659     t=     4730.8
guidesymopt> initial guidesym value for identity orientation=    -20.19177764    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.49754394    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92987378     iterations=    11 aa      1.14320        0.719785       -0.650654    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.36122799     iterations=    14 aa      2.35010         1.73515        -1.45784    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.88239302     iterations=    16 aa      1.09041       -0.621228        -2.35641    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.88239302     iterations=    17 aa     -1.27416        -1.79151        0.186163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.49754394     iterations=    10 aa    -0.948366E-01     1.02758        -1.27106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.36122799     iterations=    11 aa     -1.71605        -2.40945         1.46652    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70693043     iterations=     9 aa     0.854213         1.13534       -0.594549    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.70418842     iterations=    15 aa      2.01845        0.905708       -0.395740    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16923182     iterations=    11 aa    -0.430063         1.10601        -1.76638    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81876618     iterations=     7 aa    -0.911601E-01    -1.58992       -0.849749    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.88239302     iterations=     6 aa      1.04080       -0.920001        -2.69850    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00891529     iterations=    14 aa      1.12399         1.10552         1.56153    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.88239302     iterations=    15 aa    -0.194112         1.08358         1.75621    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.49754394     iterations=    14 aa     0.671424        -2.13417       -0.535418    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.70693043     iterations=     8 aa      2.22828       -0.778971         1.97539    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.88239302     iterations=     9 aa     -2.22019       -0.466785       -0.638690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81876618     iterations=     8 aa    -0.802095        -1.54456        -1.48472    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.93342835     iterations=     9 aa    -0.842418         1.44351        0.918093    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95517349     iterations=     8 aa     0.238516        0.582651         3.04242    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.19935373     iterations=     9 aa    -0.279773        -2.98452        0.174340    
guidesymopt> BEST orientation guidesym value     -21.88239302     for aa     -2.220189067       -0.4667851226       -0.6386896498     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.9047398     RMS=    0.6454458469E-02
guidesymcheck> mean and sd:         0.3058444932        0.3734010048 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2933545777        0.3478518949 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79992 E=    -122.373562528565     steps=  107 RMS= 0.75573E-02 Markov E=    -122.904739768906     t=     4730.9
guidesymopt> initial guidesym value for identity orientation=    -19.99373030    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.78850413    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18784036     iterations=     8 aa     -1.34350        0.430119       -0.257260    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.50683278     iterations=    18 aa     -2.39152       -0.684087         1.11995    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18215721     iterations=    15 aa      1.29978       -0.442512       -0.234147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.02504884     iterations=     8 aa     0.591713         1.31097       -0.971732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.50683278     iterations=    23 aa     -1.12009         1.91239       -0.245918    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.78850413     iterations=    10 aa      1.05157         1.90855        0.343030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.50683278     iterations=    17 aa     -1.45507         1.65741       -0.341275E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.90301284     iterations=    18 aa     0.376740        0.892062        0.724797    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.78240125     iterations=     7 aa    -0.728858        0.615781        0.160894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.78240125     iterations=    19 aa      2.00289       -0.947532        0.388706    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.50683278     iterations=    12 aa     0.260565       -0.935204       -0.885523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.78240125     iterations=    15 aa    -0.226467        0.974212        -1.01895    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.78240125     iterations=    15 aa    -0.624160        -2.36109        -1.08755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.78240125     iterations=    10 aa     0.786943        -2.08516       -0.470436    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.78850413     iterations=    14 aa      1.93369        -1.97645        -1.47971    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.90301284     iterations=    10 aa     0.226764        0.967240         1.03550    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.87247242     iterations=    19 aa     -1.43341        -1.22440       -0.939149    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.82512564     iterations=     9 aa    -0.909114        0.677990         2.16384    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.90301284     iterations=    13 aa     0.908659        0.343425       -0.769890    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.78240125     iterations=    14 aa    -0.262317E-01     1.04341        -1.38862    
guidesymopt> BEST orientation guidesym value     -21.90301284     for aa     0.3767400976        0.8920622853        0.7247970641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.3735625     RMS=    0.7557261077E-02
guidesymcheck> mean and sd:         0.3289884523        0.4699353227 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        3.0346849130        3.0346849130       -3.8254389124
guidesymcheck> mean and sd:         0.3355333570        0.4729066059 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      51        2.9390769681        2.9453843134       -3.8349425965
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79993 E=    -120.766436563528     steps=   80 RMS= 0.79335E-02 Markov E=    -122.373562528565     t=     4731.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79994 E=    -120.647802263464     steps=  114 RMS= 0.57986E-02 Markov E=    -122.373562528565     t=     4731.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79995 E=    -121.404289461457     steps=   87 RMS= 0.58843E-02 Markov E=    -122.373562528565     t=     4731.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79996 E=    -120.195014212167     steps=  117 RMS= 0.74608E-02 Markov E=    -122.373562528565     t=     4731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79997 E=    -121.343067285920     steps=   50 RMS= 0.65424E-02 Markov E=    -122.373562528565     t=     4731.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79998 E=    -121.384647969241     steps=  110 RMS= 0.64378E-02 Markov E=    -122.373562528565     t=     4731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      79999 E=    -122.372988925998     steps=   59 RMS= 0.75103E-02 Markov E=    -122.373562528565     t=     4731.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      80000 E=    -122.400228175123     steps=   63 RMS= 0.57926E-02 Markov E=    -122.372988925998     t=     4731.3
guidesymopt> initial guidesym value for identity orientation=    -19.96456504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.54414936    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.64088822     iterations=    13 aa    -0.133514         1.07329         1.68125    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.64088822     iterations=    14 aa     0.753692        0.573961       -0.231955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.54414936     iterations=     9 aa     -1.09755        0.776721        -2.46957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.04934263     iterations=     8 aa    -0.138646        -2.96854       -0.335221    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.64088822     iterations=     9 aa     0.860304        0.425986       -0.584659    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.89402838     iterations=    10 aa      1.10823         1.00366        -2.88822    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26443000     iterations=    11 aa     -1.45495        0.987468        -1.13621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.27988858     iterations=     6 aa     0.984999       -0.185313         1.12673    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.54414936     iterations=     9 aa     -1.04659       -0.111383        -1.20894    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.54414936     iterations=    13 aa    -0.802490       -0.572522       -0.271806    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85310535     iterations=    19 aa     0.583787        0.735489       -0.787796    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.64088822     iterations=    14 aa    -0.834634        -2.07313        0.457148    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.54414936     iterations=    13 aa     -1.04781       -0.107633        -1.21555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.54414936     iterations=     9 aa      2.03612        -1.77416        -1.43932    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08760210     iterations=    13 aa     0.685600        -1.38416        -1.50806    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.89402838     iterations=    14 aa    -0.948583        0.281759        0.890928    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.08760210     iterations=     8 aa     -1.24127        -1.68321         1.53735    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85310535     iterations=     8 aa     0.254617        0.876638       -0.673629E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.27988858     iterations=    12 aa    -0.232593        -1.07935        -1.80098    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.54414936     iterations=    20 aa     -2.56690         1.55997         1.55408    
guidesymopt> BEST orientation guidesym value     -21.89402838     for aa    -0.9485828369        0.2817589756        0.8909282040     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.4002282     RMS=    0.5792641447E-02
guidesymcheck> mean and sd:         0.3450322397        0.4247347275 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        2.3946980608        2.3946980608       -3.7432313532
guidesymcheck> mean and sd:         0.3377575129        0.4487973883 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      59        2.7437090920        5.1384071528       -3.7432313532
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      80001 E=    -122.236540518073     steps=   83 RMS= 0.50767E-02 Markov E=    -122.400228175123     t=     4731.4
guidesymopt> initial guidesym value for identity orientation=    -19.94098446    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.64012733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00347676     iterations=     7 aa     -1.71098         1.31251        -1.19942    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05075836     iterations=    12 aa     0.812038        -1.30556        -1.42189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.61360608     iterations=     9 aa    -0.286510         1.09480         1.94404    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32109593     iterations=    11 aa     -1.89854        0.300574        0.873808    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.60441847     iterations=    14 aa     0.649999         1.09637        -2.35582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05075836     iterations=    20 aa      1.13798       -0.864373       -0.833644    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.81912455     iterations=     7 aa    -0.745348       -0.654935         1.42003    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11898529     iterations=     5 aa     0.728362E-01   -0.108686         1.91631    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05929027     iterations=    18 aa    -0.561674        -1.91834         1.69576    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.60441847     iterations=    17 aa      2.04341       -0.854623        0.451744    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.64012733     iterations=    14 aa    -0.127925        -1.04823         1.27006    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.87329667     iterations=    10 aa     0.793530       -0.208592        0.236328    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97500031     iterations=     9 aa      2.62163        -1.22786        0.124807E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.32739235     iterations=    17 aa     0.899075       -0.344810        0.845136    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.87329667     iterations=    14 aa     0.694409        0.793886         2.29563    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.61360608     iterations=    11 aa     0.917373        -1.22459        -2.98302    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34378713     iterations=    11 aa     -2.06553        -1.68643        -1.13535    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.64012733     iterations=    16 aa    -0.431561         2.35795         1.07232    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.60441847     iterations=    11 aa    -0.103626         1.02938        -1.23468    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.32739235     iterations=    19 aa     0.453272       -0.824118       -0.453206    
guidesymopt> BEST orientation guidesym value     -21.64012733     for aa    -0.4315609257         2.357952693         1.072316696     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.2365405     RMS=    0.5076737142E-02
guidesymcheck> mean and sd:         0.2827493257        0.2851289042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.1444834315        1.1444834315       -3.8252618584
guidesymcheck> mean and sd:         0.2974630809        0.3229052902 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3587796121        1.4383033028       -3.7195857999
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      80002 E=    -121.708206495698     steps=  113 RMS= 0.68236E-02 Markov E=    -122.236540518073     t=     4731.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      80003 E=    -121.616511970725     steps=   75 RMS= 0.64608E-02 Markov E=    -122.236540518073     t=     4731.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -123.6243833        -122.9047398    
 Qu      80004 E=    -123.624383301948     steps=  152 RMS= 0.62429E-02 Markov E=    -122.236540518073     t=     4731.6
guidesymopt> initial guidesym value for identity orientation=    -19.90685474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.40437133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.85188703     iterations=     7 aa     -1.24025       -0.239417       -0.324549    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.98270561     iterations=     9 aa     0.566447        -2.16201       -0.589502    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -22.05971533     iterations=    15 aa      1.00634         1.02601         2.82106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -22.05971533     iterations=    10 aa      1.36714         2.23673        -1.29681    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.53380833     iterations=    19 aa    -0.689008       -0.668146       -0.488252E-02
guidesymopt> accepted guidesym orientation step      6 guidesym=    -22.53380833     iterations=    21 aa      1.59558         1.48827       -0.250503E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.53380833     iterations=    10 aa     -1.05490       -0.766748E-03    -1.41379    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.98270561     iterations=    15 aa      2.35398        0.504515         1.06747    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -22.05971533     iterations=    11 aa     -2.32692        -1.02178         1.20806    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20731472     iterations=     9 aa     0.456779E-01    -1.17892       -0.700433    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92111823     iterations=    16 aa      2.29195       -0.225916         2.10566    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.93980888     iterations=    11 aa     0.349380         2.42395        0.211152    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.98270561     iterations=    15 aa      1.19994        -1.82136       -0.226289    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12053367     iterations=    12 aa     0.953634         1.54080         1.56425    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -22.40437133     iterations=    10 aa     -2.20890       -0.468293       -0.642155    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.98270561     iterations=    15 aa      1.92144        -1.05300        0.328375    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -22.40437133     iterations=    25 aa      1.10106       -0.635641        -2.36036    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92111823     iterations=    13 aa    -0.502376         1.43310        0.676938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -22.40437133     iterations=     8 aa      1.01099        0.155048        -1.16530    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -22.53380833     iterations=    23 aa    -0.939431       -0.314552       -0.827227    
guidesymopt> BEST orientation guidesym value     -22.53380833     for aa      1.595583555         1.488274861       -0.2505025435E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.6243833     RMS=    0.6242917931E-02
guidesymcheck> mean and sd:         0.2404873146        0.3902165656 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2265088281        0.3649399446 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -123.7567033        -123.6243833    
 Qu      80005 E=    -123.756703254482     steps=   58 RMS= 0.68519E-02 Markov E=    -123.624383301948     t=     4731.7
guidesymopt> initial guidesym value for identity orientation=    -19.83931653    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.51340063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74363249     iterations=     9 aa     0.548082        -2.16622        0.560997    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.90512904     iterations=     8 aa      1.94118         1.98793        -1.43672    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03713326     iterations=    12 aa      2.10626         1.29704        0.109566E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -22.51340063     iterations=    16 aa    -0.249302       -0.979092        0.992120    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -22.01490401     iterations=     6 aa     0.131520         1.01160         1.20894    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.71517203     iterations=    15 aa     0.258136         1.10216        -1.84724    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.51340063     iterations=    12 aa    -0.375852         2.35653         1.01512    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.91392023     iterations=    15 aa     -2.53913         1.45388        0.939858    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.78974899     iterations=     8 aa     -1.50402        0.168392        -2.11450    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.85819282     iterations=     9 aa      1.99777       -0.737286         1.82857    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.51340063     iterations=    16 aa     -1.08537         2.29488         1.25388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -22.01490401     iterations=    13 aa      1.04214       -0.921843        -2.69132    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.90512904     iterations=    17 aa    -0.536150        -1.10055        -2.23567    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -22.01490401     iterations=    13 aa      1.06839       -0.800991E-01    -1.57157    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.90512904     iterations=    19 aa     0.130685        -1.01291        -1.20172    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -22.01490401     iterations=     7 aa      1.05676       -0.855759        -2.62059    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -22.01490401     iterations=    13 aa    -0.506042        -2.20327        0.620973    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91392023     iterations=    19 aa      1.85631         1.74575       -0.326442    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.71517203     iterations=    18 aa      1.35041         2.78207         1.52007    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.85128888     iterations=    11 aa      1.56449         1.73019         1.16590    
guidesymopt> BEST orientation guidesym value     -22.51340063     for aa    -0.2493022048       -0.9790916135        0.9921199578     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.7567033     RMS=    0.6851900246E-02
guidesymcheck> mean and sd:         0.2398683950        0.3696572518 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2477322084        0.3837082914 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -125.4327735        -123.7567033    
 Qu      80006 E=    -125.432773514005     steps=   87 RMS= 0.75675E-02 Markov E=    -123.756703254482     t=     4731.8
guidesymopt> initial guidesym value for identity orientation=    -19.79781989    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.74390548    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -23.74390548     iterations=    10 aa     -1.06106        0.439189E-01    -1.51408    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -22.12853689     iterations=     7 aa     -1.01467        0.137197         1.20614    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -22.12853689     iterations=    23 aa     0.602020        -2.16149       -0.565677    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -22.12853689     iterations=    22 aa      1.01179        -1.96014       -0.341243    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.59226096     iterations=     8 aa      1.35226        -1.04943        -1.94159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69730816     iterations=    10 aa      1.21719         1.19812         1.21264    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.92301913     iterations=     8 aa     0.464361       -0.850937       -0.534156    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.92301913     iterations=    13 aa     0.706036         2.35594        -1.12507    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -22.12853689     iterations=    10 aa     0.121524         1.07900        -1.63003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -22.02755672     iterations=     7 aa     0.545640E-01    -2.33226        0.878370    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.66418610     iterations=    12 aa     0.173742       -0.793924       -0.220138    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -23.74390548     iterations=    14 aa     -1.73838         2.09163         1.39722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.33797604     iterations=    12 aa    -0.285185        -2.58605        0.159572    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -23.74390548     iterations=    25 aa     0.927422        -3.12779        -1.47958    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.74390548     iterations=    13 aa    -0.367543         2.36600        0.997414    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -22.02755672     iterations=    15 aa     -1.51677        -1.56844        0.189588E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -22.12853689     iterations=    17 aa      1.04706        -1.93870       -0.320428    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.62784454     iterations=    10 aa     0.439341E-01    -1.64538        0.128927    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.74390548     iterations=     6 aa    -0.551706       -0.781911        0.316081    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -23.74390548     iterations=     9 aa    -0.889489       -0.394375       -0.678078    
guidesymopt> BEST orientation guidesym value     -23.74390548     for aa     -1.061060397        0.4391888346E-01    -1.514081529     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -125.4327735     RMS=    0.7567507341E-02
guidesymcheck> mean and sd:         0.0913621086        0.2344206706 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      25        1.0847287058        1.0847287058       -3.9471799759
      31        1.1781497667        1.1781497667       -3.9575664154
guidesymcheck> suggest replacing atom       31 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      80007 E=     -125.4328377595 steps=   19 RMS= 0.76502E-02                               t=     4731.8
guidesymcheck> suggest replacing atom       25 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -125.3804785        -123.7567033    
guidesymcheck> suggest Qu      80008 E=     -125.3804785351 steps=   49 RMS= 0.54558E-02                               t=     4731.8
guidesymcheck> mean and sd:         0.0814759389        0.2036644143 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.1784130395        2.3565628062       -3.9488267177
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu      80009 E=    -125.380537947899     steps=   55 RMS= 0.58553E-02 Markov E=    -125.432773514005     t=     4731.9
guidesymopt> initial guidesym value for identity orientation=    -19.96672868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.84976395    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.57780624     iterations=    15 aa     0.471447        0.846620        0.511546    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.57780624     iterations=    10 aa     0.169847        -2.34842        0.924300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86225991     iterations=    12 aa      1.32911        -1.15614         1.27530    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.57780624     iterations=    16 aa     0.815103        0.516091       -0.407027    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.50133919     iterations=     7 aa     0.516298        0.810331         1.84424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.40221990     iterations=     9 aa     0.278389       -0.451854        -2.25855    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -23.84976395     iterations=    15 aa     -1.03743       -0.527352E-01    -1.34677    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.84258174     iterations=    10 aa    -0.384995        0.919782        -2.19216    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.89938142     iterations=    11 aa    -0.985023         2.90826        0.170040    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -23.84976395     iterations=    10 aa    -0.415794       -0.878112        0.633860    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.68402086     iterations=     8 aa     -2.32435        0.166305E-01    0.843199    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.49485540     iterations=     7 aa    -0.648366E-02    -2.32434       -0.851099    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.49485540     iterations=    10 aa      1.00866         1.02398        -2.76645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.50133919     iterations=     6 aa     0.961197E-01    -1.20447        -2.77634    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -23.84976395     iterations=    14 aa    -0.532825         2.36584         1.05937    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -23.84976395     iterations=    11 aa      1.55236         1.54171       -0.318508E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.53077494     iterations=    11 aa      1.84337        -1.65166        0.784217    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.68402086     iterations=    10 aa      1.01968       -0.115369         1.23095    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35940503     iterations=     9 aa      1.43926         1.69741       -0.357018    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86225991     iterations=    14 aa     -1.22443         1.15787         1.24304    
guidesymopt> BEST orientation guidesym value     -23.84976395     for aa    -0.5328251269         2.365840939         1.059366922     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -125.3805379     RMS=    0.5855335311E-02
guidesymcheck> mean and sd:         0.0680722621        0.1499918144 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      27        0.5316122498        0.5316122498       -2.8945793154
      31        0.6437317283        0.6437317283       -3.9490095314
      53        0.6506690539        0.6506690539       -2.8775106310
guidesymcheck> suggest replacing atom       53 with missing image for atom       27
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu      80010 E=     -125.3807237179 steps=   53 RMS= 0.78061E-02                               t=     4731.9
guidesymcheck> suggest replacing atom       27 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -125.0243244        -123.7567033    
guidesymcheck> suggest Qu      80011 E=     -125.0243243592 steps=   47 RMS= 0.65095E-02                               t=     4732.0
guidesymcheck> mean and sd:         0.0666310074        0.1451546004 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      25        0.5256851162        0.5636446321       -3.9562133866
       1        0.5316122498        0.5389721132       -3.7596165383
      53        0.6764753617        1.3271444156       -4.0823973064
guidesymcheck> suggest replacing atom       53 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -127.9998121        -125.4328378    
gsaveit> Target hit after           80012 quenches         7787480 function calls.
gsaveit> Energy=     -127.9998120549 target=     -127.9000000000
guidesymcheck> suggest Qu      80012 E=     -127.9998120549 steps=   49 RMS= 0.57906E-02                               t=     4732.0
mc> Acceptance ratio for run=     0.31489 Step=     0.38000 Angular step factor=     0.00000 T=     0.18000
mc> target hit, quenches, function calls, time: 1 80013 7787480      4731.9730890000
finalq> Tightly converging the SAVE lowest energy minima found
finalq> NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima
Final Quench      1 energy=    -127.9999884     steps=   15 RMS force=  0.9536217E-05 time=     4731.98
Final Quench      2 energy=    -125.4334579     steps=   24 RMS force=  0.9741032E-05 time=     4731.98
Final Quench      3 energy=    -125.3809219     steps=   19 RMS force=  0.6903135E-05 time=     4731.99
Final Quench      4 energy=    -125.0254903     steps=   28 RMS force=  0.9834390E-05 time=     4732.00
Final Quench      5 energy=    -123.7575266     steps=   28 RMS force=  0.8449125E-05 time=     4732.01
Final Quench      6 energy=    -123.6248540     steps=   26 RMS force=  0.7844837E-05 time=     4732.02
Final Quench      7 energy=    -122.9052308     steps=   28 RMS force=  0.7875668E-05 time=     4732.03
Final Quench      8 energy=    -122.8154853     steps=   39 RMS force=  0.8272807E-05 time=     4732.04
Final Quench      9 energy=    -122.6815070     steps=   27 RMS force=  0.7734131E-05 time=     4732.05
Final Quench     10 energy=    -122.6293189     steps=   29 RMS force=  0.6496203E-05 time=     4732.06
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -127.9999884    
Lowest Minimum      2 Energy=     -125.4334579    
Lowest Minimum      3 Energy=     -125.3809219    
Lowest Minimum      4 Energy=     -125.0254903    
Lowest Minimum      5 Energy=     -123.7575266    
Lowest Minimum      6 Energy=     -123.6248540    
Lowest Minimum      7 Energy=     -122.9052308    
Lowest Minimum      8 Energy=     -122.8154853    
Lowest Minimum      9 Energy=     -122.6815070    
Lowest Minimum     10 Energy=     -122.6293189    
finalio> time elapsed            4732.07 seconds
finalio> Number of potential calls            7787763
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
